O=C([O-])C1CCC[N@H+](CC(=O)NC2=CC=CC(C3=CC=C4OCCC4=C3)=N2)C1	REAL300004000029	0	51	0.0	-56.04	393.60	10.47	-45.57
O=C([O-])C1CCC[N@@H+](CC(=O)NC2=CC=CC(C3=CC=C4OCCC4=C3)=N2)C1	REAL300004000029	1	51	0.0	-54.79	399.01	10.45	-44.34
CC(C)C1=NOC(CCNC(=O)C[N@@H+]2CCCC(C(=O)[O-])C2)=N1	REAL300004000141	0	47	0.0	-55.15	365.87	4.84	-50.31
CC(C)C1=NOC(CCNC(=O)C[N@H+]2CCCC(C(=O)[O-])C2)=N1	REAL300004000141	1	47	0.0	-55.61	372.08	4.86	-50.75
O=C([O-])C1CCC[N@H+](CC(=O)NC2=CN(C3=CC=CC(C(F)(F)F)=C3)N=C2)C1	REAL300004000297	1	47	0.0	-59.27	381.84	9.50	-49.77
O=C([O-])C1CCC[N@@H+](CC(=O)NC2=CN(C3=CC=CC(C(F)(F)F)=C3)N=C2)C1	REAL300004000297	1	47	0.0	-55.19	381.02	9.05	-46.14
CSC1=CC=C(NC(=O)C[N@@H+]2CCCC(C(=O)[O-])C2)N=C1	REAL300004000372	1	40	0.0	-52.29	326.54	7.94	-44.35
CSC1=CC=C(NC(=O)C[N@H+]2CCCC(C(=O)[O-])C2)N=C1	REAL300004000372	1	40	0.0	-53.20	327.73	7.97	-45.23
COCCCN1C=CC(NC(=O)C[N@@H+]2CCCC(C(=O)[O-])C2)=N1	REAL300004000472	1	47	0.0	-53.20	368.70	6.72	-46.48
COCCCN1C=CC(NC(=O)C[N@H+]2CCCC(C(=O)[O-])C2)=N1	REAL300004000472	1	47	0.0	-54.07	369.89	6.75	-47.32
O=C([O-])C1CCC[N@H+](CC(=O)NC2=CN(CC(F)F)N=C2)C1	REAL300004000563	1	40	0.0	-57.90	320.08	6.24	-51.66
O=C([O-])C1CCC[N@@H+](CC(=O)NC2=CN(CC(F)F)N=C2)C1	REAL300004000563	1	40	0.0	-51.84	320.41	5.75	-46.09
O=C([O-])C1CCC[N@H+](CC(=O)NC2=CN(CC(F)(F)F)N=C2)C1	REAL300004000894	1	40	0.0	-57.74	326.11	6.42	-51.32
O=C([O-])C1CCC[N@@H+](CC(=O)NC2=CN(CC(F)(F)F)N=C2)C1	REAL300004000894	1	40	0.0	-54.51	325.30	5.97	-48.54
CCN1N=C(C)C(NC(=O)C[N@@H+]2CCCC(C(=O)[O-])C2)=C1C	REAL300004001080	1	46	0.0	-50.65	351.53	6.53	-44.12
CCN1N=C(C)C(NC(=O)C[N@H+]2CCCC(C(=O)[O-])C2)=C1C	REAL300004001080	1	46	0.0	-53.38	354.90	7.04	-46.34
CC(C)CN1C=C(NC(=O)C[N@@H+]2CCCC(C(=O)[O-])C2)C=N1	REAL300004001358	1	46	0.0	-50.29	348.73	7.00	-43.29
CC(C)CN1C=C(NC(=O)C[N@H+]2CCCC(C(=O)[O-])C2)C=N1	REAL300004001358	1	46	0.0	-53.89	349.55	7.45	-46.44
O=C([O-])C1CCC[N@H+](CC(=O)NC2=CN(CC3=CC=C(Cl)C=C3)N=C2)C1	REAL300004001466	1	47	0.0	-56.43	384.87	9.44	-46.99
O=C([O-])C1CCC[N@@H+](CC(=O)NC2=CN(CC3=CC=C(Cl)C=C3)N=C2)C1	REAL300004001466	1	47	0.0	-52.58	384.05	8.99	-43.59
CC(NC(=O)C[N@@H+]1CCCC(C(=O)[O-])C1)C1=NC(C2CCCCC2)=NO1	REAL300004001591	0	54	0.0	-48.03	406.35	6.78	-41.25
CC(NC(=O)C[N@H+]1CCCC(C(=O)[O-])C1)C1=NC(C2CCCCC2)=NO1	REAL300004001591	1	54	0.0	-49.87	406.42	6.78	-43.09
O=C([O-])C1CCC[N@H+](CC(=O)NC2=CN(CC3CC3)N=C2)C1	REAL300004001680	1	44	0.0	-54.28	339.92	7.49	-46.79
O=C([O-])C1CCC[N@@H+](CC(=O)NC2=CN(CC3CC3)N=C2)C1	REAL300004001680	1	44	0.0	-50.77	338.73	7.05	-43.72
CC(C)COC(C)C1=NOC(CN(C)C(=O)C[N@@H+]2CCCC(C(=O)[O-])C2)=N1	REAL300004001784	0	57	0.0	-50.58	437.58	7.13	-43.45
CC(C)COC(C)C1=NOC(CN(C)C(=O)C[N@H+]2CCCC(C(=O)[O-])C2)=N1	REAL300004001784	1	57	0.0	-52.87	443.75	7.12	-45.75
O=C([O-])C1CCC[N@H+](CC(=O)NC2=NN(CC(F)F)C=C2)C1	REAL300004001877	1	40	0.0	-53.86	327.71	7.21	-46.65
O=C([O-])C1CCC[N@@H+](CC(=O)NC2=NN(CC(F)F)C=C2)C1	REAL300004001877	1	40	0.0	-52.96	326.55	7.17	-45.79
CC(NC(=O)C[N@@H+]1CCCC(C(=O)[O-])C1)C1=NC(CC2=CC=CC=C2)=NO1	REAL300004001993	0	51	0.0	-48.80	403.81	7.43	-41.37
CC(NC(=O)C[N@H+]1CCCC(C(=O)[O-])C1)C1=NC(CC2=CC=CC=C2)=NO1	REAL300004001993	1	51	0.0	-51.10	403.87	7.43	-43.67
CCN1N=C(NC(=O)C[N@@H+]2CCCC(C(=O)[O-])C2)C=C1C1CC1	REAL300004002105	1	47	0.0	-51.00	364.18	8.87	-42.13
CCN1N=C(NC(=O)C[N@H+]2CCCC(C(=O)[O-])C2)C=C1C1CC1	REAL300004002105	1	47	0.0	-49.96	358.66	8.90	-41.06
CCC1=NOC(C2=CC=C(C)C(NC(=O)C[N@@H+]3CCCC(C(=O)[O-])C3)=C2)=N1	REAL300004002225	0	51	0.0	-55.66	401.65	8.09	-47.57
CCC1=NOC(C2=CC=C(C)C(NC(=O)C[N@H+]3CCCC(C(=O)[O-])C3)=C2)=N1	REAL300004002225	1	51	0.0	-55.75	397.16	8.17	-47.58
CC(NC(=O)C[N@@H+]1CCCC(C(=O)[O-])C1)C1=NOC(CC2=CC=CC=C2)=N1	REAL300004002351	0	51	0.0	-47.62	402.86	6.93	-40.69
CC(NC(=O)C[N@H+]1CCCC(C(=O)[O-])C1)C1=NOC(CC2=CC=CC=C2)=N1	REAL300004002351	1	51	0.0	-48.91	403.72	7.39	-41.52
COCCN1N=C(C)C(NC(=O)C[N@@H+]2CCCC(C(=O)[O-])C2)=C1C	REAL300004002464	1	50	0.0	-51.09	385.20	5.58	-45.51
COCCN1N=C(C)C(NC(=O)C[N@H+]2CCCC(C(=O)[O-])C2)=C1C	REAL300004002464	1	50	0.0	-54.30	389.46	6.12	-48.18
O=C([O-])C1CCC[N@H+](CC(=O)NC2=CN(C3=CC=CC=C3F)N=C2)C1	REAL300004002580	1	44	0.0	-60.26	347.13	8.65	-51.61
O=C([O-])C1CCC[N@@H+](CC(=O)NC2=CN(C3=CC=CC=C3F)N=C2)C1	REAL300004002580	1	44	0.0	-55.92	346.31	8.20	-47.72
COCCC1=NOC(CN(C)C(=O)C[N@@H+]2CCCC(C(=O)[O-])C2)=N1	REAL300004002736	0	48	0.0	-49.79	375.36	4.83	-44.96
COCCC1=NOC(CN(C)C(=O)C[N@H+]2CCCC(C(=O)[O-])C2)=N1	REAL300004002736	1	48	0.0	-52.78	381.53	4.81	-47.97
CC(C1=CC=CC=C1)N1C=CC(NC(=O)C[N@@H+]2CCCC(C(=O)[O-])C2)=N1	REAL300004002862	1	50	0.0	-51.61	387.59	10.16	-41.45
CC(C1=CC=CC=C1)N1C=CC(NC(=O)C[N@H+]2CCCC(C(=O)[O-])C2)=N1	REAL300004002862	1	50	0.0	-52.44	388.74	10.19	-42.25
CC1=CC=C(C2=NOC(C(C)NC(=O)C[N@@H+]3CCCC(C(=O)[O-])C3)=N2)C=C1F	REAL300004002987	0	51	0.0	-51.72	408.45	7.58	-44.14
CC1=CC=C(C2=NOC(C(C)NC(=O)C[N@H+]3CCCC(C(=O)[O-])C3)=N2)C=C1F	REAL300004002987	1	51	0.0	-49.98	408.50	7.58	-42.40
CCC1=CC=C(C2=NOC(C(C)NC(=O)C[N@@H+]3CCCC(C(=O)[O-])C3)=N2)C=C1	REAL300004003119	0	54	0.0	-50.46	423.86	7.85	-42.61
CCC1=CC=C(C2=NOC(C(C)NC(=O)C[N@H+]3CCCC(C(=O)[O-])C3)=N2)C=C1	REAL300004003119	1	54	0.0	-51.26	424.69	8.31	-42.95
CC1=CC(C2=NOC(C(C)NC(=O)C[N@@H+]3CCCC(C(=O)[O-])C3)=N2)=CC=C1F	REAL300004003235	0	51	0.0	-51.15	408.45	7.57	-43.58
CC1=CC(C2=NOC(C(C)NC(=O)C[N@H+]3CCCC(C(=O)[O-])C3)=N2)=CC=C1F	REAL300004003235	1	51	0.0	-49.30	408.49	7.57	-41.73
O=C([O-])C(CNC(=O)C1CC[NH+](CC2=CC=CC=C2)CC1)CC1=CC=CC=C1	REAL300004004507	0	56	0.0	-68.08	437.02	12.36	-55.72
O=C([O-])C(CNC(=O)C1CCC[N@@H+]1CC1=CC=CC=C1)CC1=CC=CC=C1	REAL300004005186	0	53	0.0	-43.71	403.94	11.32	-32.39
O=C([O-])C(CNC(=O)C1CCC[N@H+]1CC1=CC=CC=C1)CC1=CC=CC=C1	REAL300004005186	1	53	0.0	-53.54	419.59	11.76	-41.78
O=C([O-])C(CNC(=O)C1CC[NH+](C2CC2)CC1)CC1=CC=CC=C1	REAL300004006115	0	50	0.0	-61.21	389.79	10.20	-51.01
O=C([O-])C(CNC(=O)C1CCC[N@@H+]1C1CC1)CC1=CC=CC=C1	REAL300004006144	0	47	0.0	-44.62	358.48	9.20	-35.42
O=C([O-])C(CNC(=O)C1CCC[N@H+]1C1CC1)CC1=CC=CC=C1	REAL300004006144	1	47	0.0	-52.74	368.45	9.45	-43.29
CC1=[NH+]C=C2CCC(C(=O)NCC(CC3=CC=CC=C3)C(=O)[O-])CN21	REAL300004006150	1	48	0.0	-57.56	383.55	9.88	-47.68
O=C([O-])C(CNC(=O)C(C[NH+]1CCCC1)C1=CC=CC=C1)CC1=CC=CC=C1	REAL300004006151	0	56	0.0	-53.65	429.78	12.38	-41.27
C[N@@H+]1CCCCC1C(=O)NCC(CC1=CC=CC=C1)C(=O)[O-]	REAL300004006233	0	46	0.0	-55.22	348.60	8.56	-46.66
C[N@H+]1CCCCC1C(=O)NCC(CC1=CC=CC=C1)C(=O)[O-]	REAL300004006233	1	46	0.0	-52.54	351.35	8.75	-43.79
CC(C(=O)NCC(CC1=CC=CC=C1)C(=O)[O-])N1CC[NH+](C)CC1	REAL300004006234	1	51	0.0	-63.65	382.68	6.99	-56.66
C[N@@H+]1CCCC[C@H]1C(=O)NCC(CC1=CC=CC=C1)C(=O)[O-]	REAL300004006278	0	46	0.0	-56.34	357.87	8.72	-47.62
C[N@H+]1CCCC[C@H]1C(=O)NCC(CC1=CC=CC=C1)C(=O)[O-]	REAL300004006278	1	46	0.0	-58.75	348.57	8.56	-50.19
C[NH+](C)CCOC1=CC=C(CCC(=O)NCC(CC2=CC=CC=C2)C(=O)[O-])C=C1	REAL300004006325	0	59	0.0	-72.97	470.01	11.88	-61.09
CC1(C(=O)NCC(CC2=CC=CC=C2)C(=O)[O-])CC[NH+](CC2=CC=CC=C2)CC1	REAL300004006337	0	59	0.0	-53.55	449.68	12.78	-40.77
C[NH+]1CCC(C(=O)NCC(CC2=CC=CC=C2)C(=O)[O-])CC1	REAL300004006371	0	46	0.0	-58.63	350.63	8.86	-49.77
O=C([O-])C(CNC(=O)C1=CN2C=[NH+]C=C2C=C1)CC1=CC=CC=C1	REAL300004006397	0	41	0.0	-62.75	339.59	10.65	-52.10
C[NH+](C)CC1(C(=O)NCC(CC2=CC=CC=C2)C(=O)[O-])CCCCC1	REAL300004006431	0	55	0.0	-63.75	394.09	10.81	-52.94
C[N@H+](CCC(=O)NCC(CC1=CC=CC=C1)C(=O)[O-])C1CCCCC1	REAL300004006436	0	55	0.0	-61.75	414.34	10.71	-51.04
C[N@@H+](CCC(=O)NCC(CC1=CC=CC=C1)C(=O)[O-])C1CCCCC1	REAL300004006436	1	55	0.0	-61.13	414.34	10.72	-50.41
O=C([O-])C(CNC(=O)C1CCCC[N@@H+]1CC1=CC=C(F)C=C1)CC1=CC=CC=C1	REAL300004006454	1	56	0.0	-46.11	431.10	12.42	-33.69
O=C([O-])C(CNC(=O)C1CCCC[N@H+]1CC1=CC=C(F)C=C1)CC1=CC=CC=C1	REAL300004006454	1	56	0.0	-51.87	431.07	12.40	-39.47
O=C([O-])C(CNC(=O)C1CCC[N@@H+]1CC1=CC=C(F)C=C1)CC1=CC=CC=C1	REAL300004006455	1	53	0.0	-52.61	420.23	11.31	-41.30
O=C([O-])C(CNC(=O)C1CCC[N@H+]1CC1=CC=C(F)C=C1)CC1=CC=CC=C1	REAL300004006455	1	53	0.0	-52.88	420.17	11.33	-41.55
C[NH+]1CCC(C(=O)NCC(CC2=CC=CC=C2)C(=O)[O-])CC1	REAL300004006507	0	46	0.0	-58.63	350.63	8.86	-49.77
O=C([O-])C(CNC(=O)C1=CC=C(NC2=CC=[NH+]C=C2)C=C1)CC1=CC=CC=C1	REAL300004006512	0	49	0.0	-68.05	395.19	9.83	-58.22
O=C([O-])C(CNC(=O)C1CCCC[N@@H+]1C1CCCC1)CC1=CC=CC=C1	REAL300004006536	0	56	0.0	-46.44	402.97	10.98	-35.46
O=C([O-])C(CNC(=O)C1CCCC[N@H+]1C1CCCC1)CC1=CC=CC=C1	REAL300004006536	1	56	0.0	-47.44	398.75	11.15	-36.29
O=C([O-])C(CNC(=O)C1CCC([NH+]2CCOCC2)CC1)CC1=CC=CC=C1	REAL300004006537	0	57	0.0	-59.68	411.23	9.32	-50.36
CC1=[NH+]C=CN1CCCC(=O)NCC(CC1=CC=CC=C1)C(=O)[O-]	REAL300004006570	1	47	0.0	-61.67	386.91	10.04	-51.63
O=C([O-])C(CNC(=O)CCCC[NH+]1CCOCC1)CC1=CC=CC=C1	REAL300004006571	1	53	0.0	-63.47	404.30	8.81	-54.66
CC[N@H+](CC1=CC=C(C(=O)NCC(CC2=CC=CC=C2)C(=O)[O-])C=C1)C(C)C	REAL300004006574	0	58	0.0	-69.78	442.63	12.22	-57.56
CC[N@@H+](CC1=CC=C(C(=O)NCC(CC2=CC=CC=C2)C(=O)[O-])C=C1)C(C)C	REAL300004006574	1	58	0.0	-64.49	423.53	11.87	-52.62
O=C([O-])C(CNC(=O)C1CC[N@H+](CC2=CC=CC=C2)C1)CC1=CC=CC=C1	REAL300004006622	0	53	0.0	-62.67	419.08	11.51	-51.16
O=C([O-])C(CNC(=O)C1CC[N@@H+](CC2=CC=CC=C2)C1)CC1=CC=CC=C1	REAL300004006622	1	53	0.0	-62.12	420.41	11.62	-50.50
O=C([O-])C(CNC(=O)C1CC[NH+](C2CCSC2)CC1)CC1=CC=CC=C1	REAL300004006623	0	54	0.0	-70.91	419.74	11.01	-59.90
C[NH+]1CCN(C(C(=O)NCC(CC2=CC=CC=C2)C(=O)[O-])C2=CC=CC=C2)CC1	REAL300004006651	1	58	0.0	-63.47	442.83	10.45	-53.02
O=C([O-])C(CNC(=O)CC1([NH+]2CCOCC2)CCCC1)CC1=CC=CC=C1	REAL300004006652	0	57	0.0	-59.18	406.74	9.06	-50.12
CCC(C(=O)NCC(CC1=CC=CC=C1)C(=O)[O-])[NH+](CC)CC	REAL300004006656	0	51	0.0	-51.30	378.54	9.15	-42.15
CC(C(=O)NCC(CC1=CC=CC=C1)C(=O)[O-])[N@H+](C)CC1=CC=CC=C1	REAL300004006658	0	52	0.0	-53.63	410.89	11.13	-42.50
CC(C(=O)NCC(CC1=CC=CC=C1)C(=O)[O-])[N@@H+](C)CC1=CC=CC=C1	REAL300004006658	1	52	0.0	-47.70	400.81	11.18	-36.52
O=C([O-])C(CNC(=O)C1CCC[N@H+](CCC2=CC=CC=C2)C1)CC1=CC=CC=C1	REAL300004006670	0	59	0.0	-60.53	449.66	13.25	-47.28
O=C([O-])C(CNC(=O)C1CCC[N@@H+](CCC2=CC=CC=C2)C1)CC1=CC=CC=C1	REAL300004006670	1	59	0.0	-60.05	453.39	13.38	-46.67
C[NH+](C)CC1=CC=C(C(=O)NCC(CC2=CC=CC=C2)C(=O)[O-])C=N1	REAL300004006693	0	48	0.0	-72.85	389.91	9.15	-63.70
CCC[NH+](CCC)CCCC(=O)NCC(CC1=CC=CC=C1)C(=O)[O-]	REAL300004006702	0	57	0.0	-64.41	438.50	11.35	-53.06
O=C([O-])C(CNC(=O)C(C1=CC=CC=C1)[NH+]1CCC(O)CC1)CC1=CC=CC=C1	REAL300004006703	1	57	0.0	-48.92	433.94	9.15	-39.77
CC[N@H+](C)C(C(=O)NCC(CC1=CC=CC=C1)C(=O)[O-])C1=CC=CC=C1	REAL300004006704	0	52	0.0	-56.96	403.29	11.07	-45.89
CC[N@@H+](C)C(C(=O)NCC(CC1=CC=CC=C1)C(=O)[O-])C1=CC=CC=C1	REAL300004006704	1	52	0.0	-47.93	399.42	11.32	-36.61
C[N@@H+]1CCOC(C(=O)NCC(CC2=CC=CC=C2)C(=O)[O-])C1	REAL300004006706	1	44	0.0	-62.20	353.32	7.58	-54.62
C[N@H+]1CCOC(C(=O)NCC(CC2=CC=CC=C2)C(=O)[O-])C1	REAL300004006706	1	44	0.0	-49.48	346.20	7.42	-42.06
CC[NH+](CC)C(C(=O)NCC(CC1=CC=CC=C1)C(=O)[O-])C1=CC=CC=C1	REAL300004006709	0	55	0.0	-49.79	414.64	11.48	-38.31
CC(C)C1=[NH+]C=CN1CC(=O)NCC(CC1=CC=CC=C1)C(=O)[O-]	REAL300004006718	1	47	0.0	-54.14	381.59	9.85	-44.29
C[NH+](C)C(C(=O)NCC(CC1=CC=CC=C1)C(=O)[O-])C1=CC=C(Cl)C=C1	REAL300004006723	1	49	0.0	-59.27	407.39	11.14	-48.13
O=C([O-])C(CNC(=O)C1=CC=C(C[NH+]2CCCC2)C=C1)CC1=CC=CC=C1	REAL300004006736	0	53	0.0	-67.25	408.11	11.77	-55.48
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CC[NH+]1CCN(CCC(=O)NCC(CC2=CC=CC=C2)C(=O)[O-])CC1	REAL300004007407	0	54	0.0	-67.76	413.38	7.63	-60.13
CCN1CC[NH+](CCC(=O)NCC(CC2=CC=CC=C2)C(=O)[O-])CC1	REAL300004007407	1	54	0.0	-54.57	404.64	7.86	-46.71
CC(C)C(C(=O)NCC(CC1=CC=CC=C1)C(=O)[O-])[NH+]1CCCCC1	REAL300004007409	0	55	0.0	-44.61	392.33	11.13	-33.48
C[NH+](C)C(C(=O)NCC(CC1=CC=CC=C1)C(=O)[O-])C1=CC=CC=C1	REAL300004007410	1	49	0.0	-51.81	390.63	10.62	-41.19
O=C([O-])C(CNC(=O)C1(O)CC[N@H+](CC2=CC=CC=C2)C1)CC1=CC=CC=C1	REAL300004007414	0	54	0.0	-55.16	422.42	8.58	-46.58
O=C([O-])C(CNC(=O)C1(O)CC[N@@H+](CC2=CC=CC=C2)C1)CC1=CC=CC=C1	REAL300004007414	1	54	0.0	-54.97	422.66	8.57	-46.40
CC(C)C1=[NH+]C=CN1CCC(=O)NCC(CC1=CC=CC=C1)C(=O)[O-]	REAL300004007420	1	50	0.0	-50.83	391.47	10.36	-40.47
C[NH+](C)CC1=C(C(=O)NCC(CC2=CC=CC=C2)C(=O)[O-])OC2=CC=CC=C21	REAL300004007421	0	52	0.0	-64.92	421.30	10.96	-53.96
O=C([O-])C(CNC(=O)C1CCC[N@@H+]1C1CCCC1)CC1=CC=CC=C1	REAL300004007426	0	53	0.0	-53.75	403.14	10.75	-43.00
O=C([O-])C(CNC(=O)C1CCC[N@H+]1C1CCCC1)CC1=CC=CC=C1	REAL300004007426	1	53	0.0	-50.20	395.39	10.54	-39.66
CC[N@H+](CC(=O)NCC(CC1=CC=CC=C1)C(=O)[O-])C1CC1	REAL300004007428	0	46	0.0	-53.01	361.18	8.93	-44.08
CC[N@@H+](CC(=O)NCC(CC1=CC=CC=C1)C(=O)[O-])C1CC1	REAL300004007428	1	46	0.0	-48.34	347.43	9.11	-39.23
CC(C)C(C(=O)NCC(CC1=CC=CC=C1)C(=O)[O-])[NH+]1CC(C)OC(C)C1	REAL300004007458	1	59	0.0	-53.05	437.71	9.62	-43.43
CC(C(=O)NCC(CC1=CC=CC=C1)C(=O)[O-])[NH+]1CCCCCC1	REAL300004007459	0	52	0.0	-53.81	387.03	9.91	-43.90
C[N@@H+]1CCC2=C(C1)C1=CC(C(=O)NCC(CC3=CC=CC=C3)C(=O)[O-])=CC=C1N2	REAL300004007501	1	54	0.0	-73.30	418.98	11.13	-62.17
C[N@H+]1CCC2=C(C1)C1=CC(C(=O)NCC(CC3=CC=CC=C3)C(=O)[O-])=CC=C1N2	REAL300004007501	1	54	0.0	-78.80	429.08	11.02	-67.78
CC[NH+](CC)CC1=CC=C(C(=O)NCC(CC2=CC=CC=C2)C(=O)[O-])O1	REAL300004007552	0	52	0.0	-67.88	416.32	10.30	-57.58
O=C([O-])C(CNC(=O)CCCC[NH+]1CCCC1)CC1=CC=CC=C1	REAL300004007553	0	52	0.0	-66.51	407.27	10.45	-56.06
CC1=CC=C(N2CCC(C(=O)NCC(CC3=CC=CC=C3)C(=O)[O-])CC2)[NH+]=C1	REAL300004007555	1	55	0.0	-63.46	429.98	10.20	-53.26
C[N@H+](CC(=O)NCC(CC1=CC=CC=C1)C(=O)[O-])CC1=CC=CC=C1	REAL300004007556	1	49	0.0	-51.77	382.69	10.80	-40.97
C[N@@H+](CC(=O)NCC(CC1=CC=CC=C1)C(=O)[O-])CC1=CC=CC=C1	REAL300004007556	1	49	0.0	-52.07	382.69	10.80	-41.27
CC(C)[C@@H](C(=O)NCC(CC1=CC=CC=C1)C(=O)[O-])[NH+](C)C	REAL300004007567	0	48	0.0	-51.61	356.79	9.39	-42.22
O=C([O-])C(CNC(=O)C1=CN(C2=CC=[NH+]C=C2)N=C1)CC1=CC=CC=C1	REAL300004007584	1	44	0.0	-74.91	375.28	8.57	-66.34
C[NH+](C)CC1=CC(C(=O)NCC(CC2=CC=CC=C2)C(=O)[O-])=NO1	REAL300004007614	1	45	0.0	-74.75	368.54	8.20	-66.55
CC1C[N@H+](CC2=CC=CC=C2)CC1C(=O)NCC(CC1=CC=CC=C1)C(=O)[O-]	REAL300004007618	0	56	0.0	-64.97	437.45	12.14	-52.83
CC1C[N@@H+](CC2=CC=CC=C2)CC1C(=O)NCC(CC1=CC=CC=C1)C(=O)[O-]	REAL300004007618	1	56	0.0	-58.88	440.50	12.16	-46.72
CC(C)[N@@H+]1CCCC1C(=O)NCC(CC1=CC=CC=C1)C(=O)[O-]	REAL300004007634	0	49	0.0	-50.95	368.41	9.38	-41.57
CC(C)[N@H+]1CCCC1C(=O)NCC(CC1=CC=CC=C1)C(=O)[O-]	REAL300004007634	1	49	0.0	-53.58	374.74	9.24	-44.34
C[NH+](C)CCOC1=CC=C(C=CC(=O)NCC(CC2=CC=CC=C2)C(=O)[O-])C=C1	REAL300004007642	0	57	0.0	-75.36	458.42	11.60	-63.76
C[NH+]1CCC(OCC(=O)NCC(CC2=CC=CC=C2)C(=O)[O-])CC1	REAL300004007661	0	50	0.0	-66.07	385.99	9.30	-56.77
O=C([O-])C(CNC(=O)C1=CC=C(C[NH+]2CCCCC2)O1)CC1=CC=CC=C1	REAL300004007666	0	53	0.0	-66.34	415.57	10.85	-55.49
CCC[N@@H+]1CCCC(C(=O)NCC(CC2=CC=CC=C2)C(=O)[O-])C1	REAL300004007865	0	52	0.0	-54.57	389.79	10.23	-44.34
CCC[N@H+]1CCCC(C(=O)NCC(CC2=CC=CC=C2)C(=O)[O-])C1	REAL300004007865	1	52	0.0	-60.90	399.72	10.15	-50.75
CC(C)C[N@@H+]1CCCC1C(=O)NCC(CC1=CC=CC=C1)C(=O)[O-]	REAL300004007897	0	52	0.0	-53.33	390.30	10.41	-42.92
CC(C)C[N@H+]1CCCC1C(=O)NCC(CC1=CC=CC=C1)C(=O)[O-]	REAL300004007897	1	52	0.0	-49.92	379.99	10.46	-39.46
O=C([O-])C(CNC(=O)C[NH+]1CCC(CO)CC1)CC1=CC=CC=C1	REAL300004007898	0	50	0.0	-49.94	379.82	6.39	-43.55
O=C([O-])C(CNC(=O)[C@]12CC[C@H]1C[N@H+](CC1=CC=CC=C1)C2)CC1=CC=CC=C1	REAL300004008005	0	57	0.0	-48.93	434.89	12.68	-36.25
O=C([O-])C(CNC(=O)[C@]12CC[C@H]1C[N@@H+](CC1=CC=CC=C1)C2)CC1=CC=CC=C1	REAL300004008005	1	57	0.0	-62.36	441.60	12.64	-49.72
O=C([O-])C(CNC(=O)C1CCCC[N@@H+]1CC1=CC=CC(F)=C1)CC1=CC=CC=C1	REAL300004008050	1	56	0.0	-51.51	425.08	12.23	-39.28
O=C([O-])C(CNC(=O)C1CCCC[N@H+]1CC1=CC=CC(F)=C1)CC1=CC=CC=C1	REAL300004008050	1	56	0.0	-60.68	431.60	12.18	-48.50
CC(C)[N@@H+]1CCCC(C(=O)NCC(CC2=CC=CC=C2)C(=O)[O-])C1	REAL300004008141	0	52	0.0	-59.43	394.81	9.92	-49.51
CC(C)[N@H+]1CCCC(C(=O)NCC(CC2=CC=CC=C2)C(=O)[O-])C1	REAL300004008141	1	52	0.0	-53.19	384.95	9.99	-43.20
C[N@@H+]1CC(C(=O)NCC(CC2=CC=CC=C2)C(=O)[O-])C(C(F)(F)F)C1	REAL300004008142	0	46	0.0	-68.38	364.22	8.82	-59.56
C[N@H+]1CC(C(=O)NCC(CC2=CC=CC=C2)C(=O)[O-])C(C(F)(F)F)C1	REAL300004008142	1	46	0.0	-56.38	373.30	8.64	-47.74
CC1=C(C)[NH+]=C(CCC(=O)NCC(CC2=CC=CC=C2)C(=O)[O-])N1	REAL300004008167	1	47	0.0	-57.18	386.18	8.42	-48.76
C[NH+](C)CCC1=CC=CC(C(=O)NCC(CC2=CC=CC=C2)C(=O)[O-])=C1	REAL300004008678	0	52	0.0	-72.56	410.07	11.49	-61.07
C[NH+](C)CCOC1=CC=C(C(=O)NCC(CC2=CC=CC=C2)C(=O)[O-])C=C1	REAL300004008686	0	53	0.0	-68.12	413.98	10.49	-57.63
O=C([O-])C(CNC(=O)CC1CC[NH+](CC2=CC=CC=C2)CC1)CC1=CC=CC=C1	REAL300004008784	0	59	0.0	-64.85	455.65	13.06	-51.79
CC1CN(CC2=CC=C(C(=O)NCC(CC3=CC=CC=C3)C(=O)[O-])C=C2)CCO1	REAL300004008786	0	57	0.0	-73.22	434.93	10.83	-62.39
CC1C[N@H+](CC2=CC=C(C(=O)NCC(CC3=CC=CC=C3)C(=O)[O-])C=C2)CCO1	REAL300004008786	1	57	0.0	-69.78	431.55	10.86	-58.92
CC1C[N@@H+](CC2=CC=C(C(=O)NCC(CC3=CC=CC=C3)C(=O)[O-])C=C2)CCO1	REAL300004008786	1	57	0.0	-69.78	431.55	10.86	-58.92
C[NH+](C)[C@H]1C[C@H](C(=O)NCC(CC2=CC=CC=C2)C(=O)[O-])C1	REAL300004008831	0	46	0.0	-66.38	365.99	8.86	-57.52
C[NH+](C)[C@H]1CC[C@@H](C(=O)NCC(CC2=CC=CC=C2)C(=O)[O-])CC1	REAL300004008835	0	52	0.0	-50.05	378.33	9.89	-40.16
CC1=[NH+]C=C2C=CC(C(=O)NCC(CC3=CC=CC=C3)C(=O)[O-])=CN21	REAL300004008839	0	44	0.0	-58.23	361.00	10.43	-47.80
CC(C)C[N@@H+]1CCCC(C(=O)NCC(CC2=CC=CC=C2)C(=O)[O-])C1	REAL300004008904	0	55	0.0	-53.11	404.39	11.07	-42.04
CC(C)C[N@H+]1CCCC(C(=O)NCC(CC2=CC=CC=C2)C(=O)[O-])C1	REAL300004008904	1	55	0.0	-55.82	410.89	11.04	-44.78
CC[N@@H+]1CCCC(C(=O)NCC(CC2=CC=CC=C2)C(=O)[O-])C1	REAL300004008905	0	49	0.0	-56.81	371.98	9.60	-47.21
CC[N@H+]1CCCC(C(=O)NCC(CC2=CC=CC=C2)C(=O)[O-])C1	REAL300004008905	1	49	0.0	-61.97	378.17	9.41	-52.56
C[N@@H+]1CCCC(C(=O)NCC(CC2=CC=CC=C2)C(=O)[O-])C1	REAL300004008909	0	46	0.0	-55.94	354.28	8.95	-46.99
C[N@H+]1CCCC(C(=O)NCC(CC2=CC=CC=C2)C(=O)[O-])C1	REAL300004008909	1	46	0.0	-49.25	344.35	9.02	-40.23
C[NH+](C)CC1=CC=C(C(=O)NCC(CC2=CC=CC=C2)C(=O)[O-])O1	REAL300004008911	1	46	0.0	-68.05	372.91	8.88	-59.17
C[N@@H+]1CCCC(C(C)(C)C(=O)NCC(CC2=CC=CC=C2)C(=O)[O-])C1	REAL300004008917	0	55	0.0	-67.53	391.76	9.83	-57.70
C[N@H+]1CCCC(C(C)(C)C(=O)NCC(CC2=CC=CC=C2)C(=O)[O-])C1	REAL300004008917	1	55	0.0	-66.56	399.43	10.29	-56.27
O=C([O-])C(CNC(=O)C12CC(C1)C[N@H+]2C1CC1)CC1=CC=CC=C1	REAL300004008920	1	48	0.0	-51.57	380.27	9.82	-41.75
O=C([O-])C1CCC[N@@H+](CC(=O)N2CCSC(C(F)(F)F)C2)C1	REAL300004009000	1	41	0.0	-52.86	332.11	8.34	-44.52
C=CCCCC(NC(=O)C1CC[NH+](CC2=CC=CC=C2)CC1)C(=O)[O-]	REAL300004010361	0	53	0.0	-73.56	412.80	11.23	-62.33
C=CCCCC(NC(=O)C1CCC[N@@H+]1CC1=CC=CC=C1)C(=O)[O-]	REAL300004011142	0	50	0.0	-53.01	390.06	10.14	-42.87
C=CCCCC(NC(=O)C1CCC[N@H+]1CC1=CC=CC=C1)C(=O)[O-]	REAL300004011142	1	50	0.0	-59.01	390.04	10.11	-48.90
C=CCCCC(NC(=O)C1CCC2=C[NH+]=C(C)N2C1)C(=O)[O-]	REAL300004012026	1	45	0.0	-61.32	360.33	8.81	-52.51
C=CCCCC(NC(=O)C(C[NH+]1CCCC1)C1=CC=CC=C1)C(=O)[O-]	REAL300004012027	0	53	0.0	-63.87	415.98	11.16	-52.71
C=CCCCC(NC(=O)C1CC[NH+](CC2=CSC(C)=N2)CC1)C(=O)[O-]	REAL300004012092	1	52	0.0	-74.08	420.77	8.98	-65.10
C=CCCCC(NC(=O)CCC1=CC=C(OCC[NH+](C)C)C=C1)C(=O)[O-]	REAL300004012167	0	56	0.0	-77.80	446.31	10.73	-67.07
C=CCCCC(NC(=O)C1=CC=CC(C[N@H+](C)CC2=CC=CC=C2)=C1)C(=O)[O-]	REAL300004012181	0	56	0.0	-78.49	447.09	13.06	-65.43
C=CCCCC(NC(=O)C1=CC=CC(C[N@@H+](C)CC2=CC=CC=C2)=C1)C(=O)[O-]	REAL300004012181	1	56	0.0	-76.67	446.86	13.14	-63.53
C=CCCCC(NC(=O)C1(C)CC[NH+](CC2=CC=CC=C2)CC1)C(=O)[O-]	REAL300004012182	0	56	0.0	-53.59	423.88	11.64	-41.95
C=CCCCC(NC(=O)C1(C(F)(F)F)CC[N@H+](CC2=CC=CC=C2)C1)C(=O)[O-]	REAL300004012225	0	53	0.0	-56.04	427.81	11.60	-44.44
C=CCCCC(NC(=O)C1(C(F)(F)F)CC[N@@H+](CC2=CC=CC=C2)C1)C(=O)[O-]	REAL300004012225	1	53	0.0	-56.71	428.95	11.51	-45.20
C=CCCCC(NC(=O)C1(C[NH+](C)C)CCCCC1)C(=O)[O-]	REAL300004012265	0	52	0.0	-47.46	377.30	9.34	-38.12
C=CCCCC(NC(=O)CC[N@@H+](C)C1CCCCC1)C(=O)[O-]	REAL300004012268	0	52	0.0	-64.54	389.81	9.61	-54.93
C=CCCCC(NC(=O)CC[N@H+](C)C1CCCCC1)C(=O)[O-]	REAL300004012268	1	52	0.0	-66.27	390.64	9.60	-56.67
C=CCCCC(NC(=O)C1CCCC[N@@H+]1CC1=CC=C(F)C=C1)C(=O)[O-]	REAL300004012292	1	53	0.0	-55.21	417.26	11.23	-43.98
C=CCCCC(NC(=O)C1CCCC[N@H+]1CC1=CC=C(F)C=C1)C(=O)[O-]	REAL300004012292	1	53	0.0	-56.00	417.27	11.22	-44.78
C=CCCCC(NC(=O)C1CCC[N@@H+]1CC1=CC=C(F)C=C1)C(=O)[O-]	REAL300004012293	1	50	0.0	-61.00	403.92	10.78	-50.22
C=CCCCC(NC(=O)C1CCC[N@H+]1CC1=CC=C(F)C=C1)C(=O)[O-]	REAL300004012293	1	50	0.0	-62.29	396.54	10.20	-52.09
C=CCCCC(NC(=O)C1=CC=C(NC2=CC=[NH+]C=C2)C=C1)C(=O)[O-]	REAL300004012348	0	46	0.0	-78.09	381.39	8.64	-69.45
C=CCCCC(NC(=O)C1=C(C2=CC=CC=C2)N(CC[NH+](C)C)N=C1)C(=O)[O-]	REAL300004012353	0	56	0.0	-80.43	445.27	10.80	-69.63
C=CCCCC(NC(=O)C1CCCC[N@@H+]1C1CCCC1)C(=O)[O-]	REAL300004012379	0	53	0.0	-57.21	384.88	9.93	-47.28
C=CCCCC(NC(=O)C1CCCC[N@H+]1C1CCCC1)C(=O)[O-]	REAL300004012379	1	53	0.0	-57.98	384.89	9.92	-48.06
C=CCCCC(NC(=O)C1CCC([NH+]2CCOCC2)CC1)C(=O)[O-]	REAL300004012380	0	54	0.0	-76.84	403.71	8.33	-68.51
C=CCCCC(NC(=O)CCCC[NH+]1CCOCC1)C(=O)[O-]	REAL300004012408	1	50	0.0	-72.49	389.67	7.63	-64.86
C=CCCCC(NC(=O)C1=CC=C(C[N@@H+](CC)C(C)C)C=C1)C(=O)[O-]	REAL300004012409	0	55	0.0	-76.74	418.93	11.10	-65.64
C=CCCCC(NC(=O)C1=CC=C(C[N@H+](CC)C(C)C)C=C1)C(=O)[O-]	REAL300004012409	1	55	0.0	-76.12	408.90	10.70	-65.42
C=CCCCC(NC(=O)C1CC[N@H+](CC2=CC=CC=C2)C1)C(=O)[O-]	REAL300004012433	0	50	0.0	-65.30	396.66	10.53	-54.77
C=CCCCC(NC(=O)C1CC[N@@H+](CC2=CC=CC=C2)C1)C(=O)[O-]	REAL300004012433	1	50	0.0	-66.23	395.57	10.46	-55.77
C=CCCCC(NC(=O)C1CC[NH+](C2CCSC2)CC1)C(=O)[O-]	REAL300004012434	0	51	0.0	-72.99	392.05	9.63	-63.36
C=CCCCC(NC(=O)C(C1=CC=CC=C1)N1CC[NH+](C)CC1)C(=O)[O-]	REAL300004012456	1	55	0.0	-68.77	425.41	9.35	-59.42
C=CCCCC(NC(=O)CC1([NH+]2CCOCC2)CCCC1)C(=O)[O-]	REAL300004012457	0	54	0.0	-68.44	389.55	7.91	-60.53
C=CCCCC(NC(=O)C(C)[N@H+](C)CC1=CC=CC=C1)C(=O)[O-]	REAL300004012460	0	49	0.0	-58.23	387.22	9.96	-48.27
C=CCCCC(NC(=O)C(C)[N@@H+](C)CC1=CC=CC=C1)C(=O)[O-]	REAL300004012460	1	49	0.0	-57.16	387.01	9.97	-47.19
C=CCCCC(NC(=O)C1CCC[N@H+](CCC2=CC=CC=C2)C1)C(=O)[O-]	REAL300004012470	0	56	0.0	-57.40	429.62	12.25	-45.15
C=CCCCC(NC(=O)C1CCC[N@@H+](CCC2=CC=CC=C2)C1)C(=O)[O-]	REAL300004012470	1	56	0.0	-67.18	435.03	12.08	-55.10
C=CCCCC(NC(=O)C1=CC=C(C[NH+](C)C)N=C1)C(=O)[O-]	REAL300004012501	0	45	0.0	-77.11	365.94	7.69	-69.42
C=CCCCC(NC(=O)CCC[NH+](CCC)CCC)C(=O)[O-]	REAL300004012513	0	54	0.0	-67.53	410.08	9.97	-57.56
C=CCCCC(NC(=O)C(C1=CC=CC=C1)[NH+]1CCC(O)CC1)C(=O)[O-]	REAL300004012514	1	54	0.0	-58.15	419.31	7.98	-50.17
C=CCCCC(NC(=O)C(C1=CC=CC=C1)[N@@H+](C)CC)C(=O)[O-]	REAL300004012515	0	49	0.0	-53.64	375.86	9.80	-43.84
C=CCCCC(NC(=O)C(C1=CC=CC=C1)[N@H+](C)CC)C(=O)[O-]	REAL300004012515	1	49	0.0	-50.30	383.92	10.18	-40.12
C=CCCCC(NC(=O)C(C1=CC=CC=C1)[NH+](CC)CC)C(=O)[O-]	REAL300004012520	0	52	0.0	-51.61	386.09	10.08	-41.53
C=CCCCC(NC(=O)C(C1=CC=C(Cl)C=C1)[NH+](C)C)C(=O)[O-]	REAL300004012526	1	46	0.0	-53.38	382.80	10.05	-43.33
C=CCCCC(NC(=O)C1=CC=C(C[NH+]2CCCC2)C=C1)C(=O)[O-]	REAL300004012540	0	50	0.0	-79.67	394.32	10.57	-69.10
C=CCCCC(NC(=O)C1=CC=CC(C[NH+]2CCCCC2)=C1)C(=O)[O-]	REAL300004012547	0	53	0.0	-72.87	411.12	11.37	-61.50
C=CCCCC(NC(=O)C1CC[NH+](C2CCN(CC)CC2)CC1)C(=O)[O-]	REAL300004012553	0	61	0.0	-70.45	447.10	8.93	-61.52
C=CCCCC(NC(=O)C1=CC=C(C[NH+]2CC(C)OC(C)C2)C=C1)C(=O)[O-]	REAL300004012560	1	57	0.0	-83.28	444.39	10.41	-72.87
C=CCCCC(NC(=O)CC1C[N@H+](CC2=CC=CC=C2)CCO1)C(=O)[O-]	REAL300004012569	1	54	0.0	-78.81	419.78	10.46	-68.35
C=CCCCC(NC(=O)CC1C[N@@H+](CC2=CC=CC=C2)CCO1)C(=O)[O-]	REAL300004012569	1	54	0.0	-73.49	425.74	10.56	-62.93
C=CCCCC(NC(=O)C1CCCC[N@@H+]1CC1=CC=CC=C1)C(=O)[O-]	REAL300004012583	0	53	0.0	-59.26	410.65	11.20	-48.06
C=CCCCC(NC(=O)C1CCCC[N@H+]1CC1=CC=CC=C1)C(=O)[O-]	REAL300004012583	1	53	0.0	-60.25	401.42	10.96	-49.29
C=CCCCC(NC(=O)C1=C(C)N(C2=CC=[NH+]C=C2)N=C1)C(=O)[O-]	REAL300004012585	1	44	0.0	-78.96	367.75	7.94	-71.02
C=CCCCC(NC(=O)C1=CC=C(C[NH+]2CCCCC2)C=C1)C(=O)[O-]	REAL300004012593	0	53	0.0	-80.52	411.64	11.29	-69.23
C=CCCCC(NC(=O)C1=NOC(C[NH+]2CCCC2)=C1)C(=O)[O-]	REAL300004012605	1	46	0.0	-77.16	375.64	8.08	-69.08
C=CCCCC(NC(=O)C1=CC=C(CC[NH+](C)C)C=C1)C(=O)[O-]	REAL300004012606	0	49	0.0	-84.44	392.04	10.37	-74.07
C=CCCCC(NC(=O)C1C[N@H+](CC2=CC=CC=C2)CCO1)C(=O)[O-]	REAL300004012614	1	51	0.0	-71.19	398.36	9.90	-61.29
C=CCCCC(NC(=O)C1C[N@@H+](CC2=CC=CC=C2)CCO1)C(=O)[O-]	REAL300004012614	1	51	0.0	-74.02	399.30	9.84	-64.18
C=CCCCC(NC(=O)C1=CC=CC=C1OCC[N@H+]1CCCCC1C)C(=O)[O-]	REAL300004012620	0	60	0.0	-64.41	456.18	12.88	-51.53
C=CCCCC(NC(=O)C1=CC=CC=C1OCC[N@@H+]1CCCCC1C)C(=O)[O-]	REAL300004012620	1	60	0.0	-61.87	449.00	12.61	-49.26
C=CCCCC(NC(=O)C(C)[NH+]1CCC(CC2=CC=CC=C2)CC1)C(=O)[O-]	REAL300004012628	0	59	0.0	-56.04	444.85	12.41	-43.63
C=CCCCC(NC(=O)C[N@H+](C)CCC1=CC=CC=C1)C(=O)[O-]	REAL300004012665	0	49	0.0	-60.01	390.54	10.48	-49.53
C=CCCCC(NC(=O)C[N@@H+](C)CCC1=CC=CC=C1)C(=O)[O-]	REAL300004012665	1	49	0.0	-61.29	391.13	10.50	-50.79
C=CCCCC(NC(=O)CC[N@@H+](C)CCOCCOC)C(=O)[O-]	REAL300004012666	0	53	0.0	-65.58	420.37	6.60	-58.98
C=CCCCC(NC(=O)CC[N@H+](C)CCOCCOC)C(=O)[O-]	REAL300004012666	1	53	0.0	-67.72	420.17	6.68	-61.04
C=CCCCC(NC(=O)CCC[NH+]1CCN(C2=CC=CC=C2)CC1)C(=O)[O-]	REAL300004012676	0	58	0.0	-71.30	445.70	10.17	-61.13
C=CCCCC(NC(=O)C[N@@H+](C)C1CCSC1)C(=O)[O-]	REAL300004012702	0	44	0.0	-59.53	350.89	8.27	-51.26
C=CCCCC(NC(=O)C[N@H+](C)C1CCSC1)C(=O)[O-]	REAL300004012702	1	44	0.0	-61.16	352.98	8.21	-52.95
C=CCCCC(NC(=O)CCN1CC[NH+](C(C)C)CC1)C(=O)[O-]	REAL300004012713	0	54	0.0	-70.98	407.59	7.16	-63.82
C=CCCCC(NC(=O)CC[NH+]1CCN(C(C)C)CC1)C(=O)[O-]	REAL300004012713	1	54	0.0	-64.59	403.90	6.97	-57.62
C=CCCCC(NC(=O)CCCN1CC[NH+](C(C)C)CC1)C(=O)[O-]	REAL300004012714	0	57	0.0	-68.90	429.08	7.97	-60.93
C=CCCCC(NC(=O)CCC[NH+]1CCN(C(C)C)CC1)C(=O)[O-]	REAL300004012714	1	57	0.0	-68.07	425.40	7.75	-60.32
C=CCCCC(NC(=O)C1=CN(CC[NH+](C)C)N=C1)C(=O)[O-]	REAL300004012716	0	46	0.0	-77.45	375.70	7.52	-69.93
C=CCCCC(NC(=O)CC[NH+]1CCN(C2=CC=CC(C)=C2)CC1)C(=O)[O-]	REAL300004012721	0	58	0.0	-68.33	446.44	10.00	-58.33
C=CCCCC(NC(=O)CC[NH+]1CCN(C2=CC=CC=C2)CC1)C(=O)[O-]	REAL300004012723	0	55	0.0	-68.11	425.04	9.33	-58.78
C=CCCCC(NC(=O)C1CCC[N@H+](CC2=CC=CN=C2)C1)C(=O)[O-]	REAL300004012727	0	52	0.0	-67.64	408.05	9.48	-58.16
C=CCCCC(NC(=O)C1CCC[N@@H+](CC2=CC=CN=C2)C1)C(=O)[O-]	REAL300004012727	1	52	0.0	-68.98	408.21	9.33	-59.65
C=CCCCC(NC(=O)C(C)[N@@H+]1CCC2=CC=CC=C2C1)C(=O)[O-]	REAL300004012732	1	50	0.0	-56.31	386.85	10.55	-45.76
C=CCCCC(NC(=O)C(C)[N@H+]1CCC2=CC=CC=C2C1)C(=O)[O-]	REAL300004012732	1	50	0.0	-58.34	387.69	10.48	-47.86
C=CCCCC(NC(=O)CC1CC[N@H+](CC2=CC=CC=C2)C1)C(=O)[O-]	REAL300004012760	0	53	0.0	-71.24	414.33	11.22	-60.02
C=CCCCC(NC(=O)CC1CC[N@@H+](CC2=CC=CC=C2)C1)C(=O)[O-]	REAL300004012760	1	53	0.0	-70.75	414.35	11.20	-59.55
C=CCCCC(NC(=O)C1=NN(CC[NH+](C)C)C=C1)C(=O)[O-]	REAL300004012772	0	46	0.0	-84.11	376.92	7.50	-76.61
C=CCCCC(NC(=O)C1=CC=NN1CC[NH+](C)C)C(=O)[O-]	REAL300004012773	0	46	0.0	-57.02	372.03	7.46	-49.56
C=CCCCC(NC(=O)CC(C)N1C=C[NH+]=C1CC)C(=O)[O-]	REAL300004012778	1	47	0.0	-60.62	378.19	9.21	-51.41
C=CCCCC(NC(=O)C1CCC[N@H+](CC2=CC=CC(F)=C2)C1)C(=O)[O-]	REAL300004012792	0	53	0.0	-65.30	412.62	11.49	-53.81
C=CCCCC(NC(=O)C1CCC[N@@H+](CC2=CC=CC(F)=C2)C1)C(=O)[O-]	REAL300004012792	1	53	0.0	-68.61	419.51	11.31	-57.30
C=CCCCC(NC(=O)CC[NH+]1CCN(C2=CC=CC=N2)CC1)C(=O)[O-]	REAL300004012797	0	54	0.0	-67.60	422.76	8.74	-58.86
C=CCCCC(NC(=O)C1CC[NH+](CC2=NC=CN2C)CC1)C(=O)[O-]	REAL300004012842	1	53	0.0	-79.10	409.53	9.49	-69.61
C=CCCCC(NC(=O)C1CC[N@@H+](C2CCCCC2)C1)C(=O)[O-]	REAL300004012843	0	53	0.0	-60.00	396.94	9.96	-50.04
C=CCCCC(NC(=O)C1CC[N@H+](C2CCCCC2)C1)C(=O)[O-]	REAL300004012843	1	53	0.0	-66.47	397.49	9.85	-56.62
C=CCCCC(NC(=O)C1C[N@H+](CC2=CC=CC=C2)CC12CCOC2)C(=O)[O-]	REAL300004012863	0	58	0.0	-70.41	445.98	10.00	-60.41
C=CCCCC(NC(=O)C1C[N@@H+](CC2=CC=CC=C2)CC12CCOC2)C(=O)[O-]	REAL300004012863	1	58	0.0	-70.71	441.09	9.84	-60.87
C=CCCCC(NC(=O)C(C)(C)C[NH+]1CCOCC1)C(=O)[O-]	REAL300004012870	0	50	0.0	-56.49	373.03	7.08	-49.41
C=CCCCC(NC(=O)C1CC[N@@H+](C(C)C)CC1C1=CN(C)N=C1)C(=O)[O-]	REAL300004012873	0	59	0.0	-63.66	442.14	9.73	-53.93
C=CCCCC(NC(=O)C1CC[N@H+](C(C)C)CC1C1=CN(C)N=C1)C(=O)[O-]	REAL300004012873	1	59	0.0	-59.98	434.37	9.29	-50.69
C=CCCCC(NC(=O)C1CC[N@@H+](C)CC1C1=CN(C)N=C1)C(=O)[O-]	REAL300004012874	0	53	0.0	-81.63	408.40	8.44	-73.19
C=CCCCC(NC(=O)C1CC[N@H+](C)CC1C1=CN(C)N=C1)C(=O)[O-]	REAL300004012874	1	53	0.0	-74.21	416.00	8.88	-65.33
C=CCCCC(NC(=O)C1=CC=CC(CN2CC[NH+](C)CC2)=C1)C(=O)[O-]	REAL300004012880	0	55	0.0	-71.31	429.07	8.91	-62.40
C=CCCCC(NC(=O)C1=CC=C(CN2CC[NH+](C)CC2)C=C1)C(=O)[O-]	REAL300004012881	0	55	0.0	-77.97	428.12	8.72	-69.25
C=CCCCC(NC(=O)C1=CC=C(C[NH+]2CCN(C)CC2)C=C1)C(=O)[O-]	REAL300004012881	1	55	0.0	-80.60	427.63	8.83	-71.77
C=CCCCC(NC(=O)C1=CC=C(OCC[NH+](CC)CC)C=C1)C(=O)[O-]	REAL300004012882	0	56	0.0	-78.18	430.73	10.39	-67.79
C=CCCCC(NC(=O)C1=CC=C(C[NH+]2CCC(CO)CC2)C=C1)C(=O)[O-]	REAL300004012983	0	57	0.0	-83.28	442.79	8.69	-74.59
C=CCCCC(NC(=O)C1=CC=CC(C[NH+](C)C)=C1)C(=O)[O-]	REAL300004012987	0	46	0.0	-75.79	370.39	9.49	-66.30
C=CCCCC(NC(=O)C1CCC[N@H+](CC2=CC=CC=C2)C1)C(=O)[O-]	REAL300004012988	0	53	0.0	-64.53	413.38	11.18	-53.35
C=CCCCC(NC(=O)C1CCC[N@@H+](CC2=CC=CC=C2)C1)C(=O)[O-]	REAL300004012988	1	53	0.0	-63.31	413.30	11.17	-52.14
C=CCCCC(NC(=O)C1=CC=CC=C1C[NH+](C)C)C(=O)[O-]	REAL300004013044	0	46	0.0	-48.83	363.07	9.72	-39.11
C=CCCCC(NC(=O)CCN1CC[NH+](CC)CC1)C(=O)[O-]	REAL300004013046	0	51	0.0	-70.93	389.68	6.49	-64.44
C=CCCCC(NC(=O)CC[NH+]1CCN(CC)CC1)C(=O)[O-]	REAL300004013046	1	51	0.0	-63.18	390.01	6.68	-56.50
C=CCCCC(NC(=O)C(C(C)C)[NH+]1CCCCC1)C(=O)[O-]	REAL300004013049	0	52	0.0	-57.86	377.91	9.96	-47.90
C=CCCCC(NC(=O)C(C1=CC=CC=C1)[NH+](C)C)C(=O)[O-]	REAL300004013050	1	46	0.0	-58.95	366.69	9.55	-49.40
C=CCCCC(NC(=O)C1(O)CC[N@H+](CC2=CC=CC=C2)C1)C(=O)[O-]	REAL300004013054	0	51	0.0	-60.07	405.86	7.50	-52.57
C=CCCCC(NC(=O)C1(O)CC[N@@H+](CC2=CC=CC=C2)C1)C(=O)[O-]	REAL300004013054	1	51	0.0	-61.57	405.57	7.46	-54.11
C=CCCCC(NC(=O)CCN1C=C[NH+]=C1C(C)C)C(=O)[O-]	REAL300004013059	1	47	0.0	-59.83	377.67	9.14	-50.69
C=CCCCC(NC(=O)C1=C(C[NH+](C)C)C2=CC=CC=C2O1)C(=O)[O-]	REAL300004013060	0	49	0.0	-53.53	396.73	9.89	-43.64
C=CCCCC(NC(=O)C1CCC[N@@H+]1C1CCCC1)C(=O)[O-]	REAL300004013064	0	50	0.0	-60.77	363.80	9.17	-51.60
C=CCCCC(NC(=O)C1CCC[N@H+]1C1CCCC1)C(=O)[O-]	REAL300004013064	1	50	0.0	-56.43	362.66	8.86	-47.57
C=CCCCC(NC(=O)C(C(C)C)[NH+]1CC(C)OC(C)C1)C(=O)[O-]	REAL300004013088	1	56	0.0	-52.57	411.73	9.00	-43.57
C=CCCCC(NC(=O)C1=CC=C2NC3=C(C[N@H+](C)CC3)C2=C1)C(=O)[O-]	REAL300004013116	1	51	0.0	-80.91	405.18	9.92	-70.99
C=CCCCC(NC(=O)C1=CC=C2NC3=C(C[N@@H+](C)CC3)C2=C1)C(=O)[O-]	REAL300004013116	1	51	0.0	-80.87	405.39	9.91	-70.96
C=CCCCC(NC(=O)C1=CC=C(C[NH+](CC)CC)O1)C(=O)[O-]	REAL300004013168	0	49	0.0	-73.34	387.21	8.94	-64.40
C=CCCCC(NC(=O)C1CCN(C2=CC=C(C)C=[NH+]2)CC1)C(=O)[O-]	REAL300004013169	1	52	0.0	-70.34	406.03	9.13	-61.21
C=CCCCC(NC(=O)C[N@@H+](C)CC1=CC=CC=C1)C(=O)[O-]	REAL300004013170	1	46	0.0	-60.30	368.06	9.63	-50.67
C=CCCCC(NC(=O)C[N@H+](C)CC1=CC=CC=C1)C(=O)[O-]	REAL300004013170	1	46	0.0	-62.51	368.90	9.59	-52.92
C=CCCCC(NC(=O)C1=CC=C(N2CC[NH+](C(C)C)CC2)C=C1)C(=O)[O-]	REAL300004013173	0	58	0.0	-80.72	438.16	9.92	-70.80
C=CCCCC(NC(=O)C1=CN(C2=CC=[NH+]C=C2)N=C1)C(=O)[O-]	REAL300004013184	1	41	0.0	-76.32	350.69	7.48	-68.84
C=CCCCC(NC(=O)C1C[N@@H+](CC2=CC=CC=C2)CC1C)C(=O)[O-]	REAL300004013218	0	53	0.0	-70.64	416.95	10.98	-59.66
C=CCCCC(NC(=O)C1C[N@H+](CC2=CC=CC=C2)CC1C)C(=O)[O-]	REAL300004013218	1	53	0.0	-66.60	416.99	11.09	-55.51
C=CCCCC(NC(=O)C=CC1=CC=C(OCC[NH+](C)C)C=C1)C(=O)[O-]	REAL300004013236	0	54	0.0	-81.67	434.48	10.51	-71.16
C=CCCCC(NC(=O)C1=CC=C(C[NH+]2CCCCC2)O1)C(=O)[O-]	REAL300004013254	0	50	0.0	-74.64	397.32	9.58	-65.06
C=CCCCC(NC(=O)[C@H]1C[N@@H+](C(C)(C)C)C[C@@H]1C(F)(F)F)C(=O)[O-]	REAL300004013285	0	52	0.0	-71.04	406.24	9.18	-61.86
C=CCCCC(NC(=O)[C@H]1C[N@H+](C(C)(C)C)C[C@@H]1C(F)(F)F)C(=O)[O-]	REAL300004013285	1	52	0.0	-53.81	404.85	9.29	-44.52
C=CCCCC(NC(=O)[C@]12CC[C@H]1C[N@H+](CC1=CC=CC=C1)C2)C(=O)[O-]	REAL300004013524	0	54	0.0	-63.93	421.14	11.47	-52.46
C=CCCCC(NC(=O)[C@]12CC[C@H]1C[N@@H+](CC1=CC=CC=C1)C2)C(=O)[O-]	REAL300004013524	1	54	0.0	-63.08	421.56	11.56	-51.52
C=CCCCC(NC(=O)C1CCCC[N@@H+]1CC1=CC=CC(F)=C1)C(=O)[O-]	REAL300004013556	1	53	0.0	-56.53	416.41	11.25	-45.28
C=CCCCC(NC(=O)C1CCCC[N@H+]1CC1=CC=CC(F)=C1)C(=O)[O-]	REAL300004013556	1	53	0.0	-54.25	407.83	11.03	-43.22
C=CCCCC(NC(=O)C1C[N@@H+](C)CC1C(F)(F)F)C(=O)[O-]	REAL300004013639	0	43	0.0	-78.10	356.58	7.72	-70.38
C=CCCCC(NC(=O)C1C[N@H+](C)CC1C(F)(F)F)C(=O)[O-]	REAL300004013639	1	43	0.0	-67.42	356.53	7.73	-59.69
C=CCCCC(NC(=O)C1=CC=CC(CC[NH+](C)C)=C1)C(=O)[O-]	REAL300004014071	0	49	0.0	-77.84	392.64	10.37	-67.47
C=CCCCC(NC(=O)C1=CC=C(OCC[NH+](C)C)C=C1)C(=O)[O-]	REAL300004014077	0	50	0.0	-80.34	399.35	9.33	-71.01
C=CCCCC(NC(=O)CC1CC[NH+](CC2=CC=CC=C2)CC1)C(=O)[O-]	REAL300004014156	0	56	0.0	-69.10	431.94	11.93	-57.17
C=CCCCC(NC(=O)C1=CC=C(C[N@@H+]2CCOC(C)C2)C=C1)C(=O)[O-]	REAL300004014158	1	54	0.0	-83.46	417.51	9.71	-73.75
C=CCCCC(NC(=O)C1=CC=C(C[N@H+]2CCOC(C)C2)C=C1)C(=O)[O-]	REAL300004014158	1	54	0.0	-82.39	417.79	9.66	-72.73
C=CCCCC(NC(=O)C1CCC[N@@H+](CC(C)C)C1)C(=O)[O-]	REAL300004014244	0	52	0.0	-57.89	387.15	9.89	-48.00
C=CCCCC(NC(=O)C1CCC[N@H+](CC(C)C)C1)C(=O)[O-]	REAL300004014244	1	52	0.0	-57.89	387.15	9.89	-48.00
C=CCCCC(NC(=O)C(C)(C)C1CCC[N@@H+](C)C1)C(=O)[O-]	REAL300004014252	0	52	0.0	-73.92	374.35	8.73	-65.19
C=CCCCC(NC(=O)C(C)(C)C1CCC[N@H+](C)C1)C(=O)[O-]	REAL300004014252	1	52	0.0	-73.92	374.35	8.73	-65.19
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C[N@@H+]1CCCCC1C(=O)N[C@@H](CC1=CC=C(F)C=C1)C(=O)[O-]	REAL300004017064	0	43	0.0	-57.31	333.89	8.39	-48.92
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CC(C(=O)N[C@@H](CC1=CC=C(F)C=C1)C(=O)[O-])N1CC[NH+](C)CC1	REAL300004017065	1	48	0.0	-68.60	374.46	6.81	-61.79
C[N@@H+]1CCCC[C@H]1C(=O)N[C@@H](CC1=CC=C(F)C=C1)C(=O)[O-]	REAL300004017109	0	43	0.0	-57.82	342.34	8.60	-49.22
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CCC(C(=O)N[C@@H](CC1=CC=C(F)C=C1)C(=O)[O-])[NH+](CC)CC	REAL300004017482	0	48	0.0	-52.06	367.33	9.27	-42.79
CC(C(=O)N[C@@H](CC1=CC=C(F)C=C1)C(=O)[O-])[N@H+](C)CC1=CC=CC=C1	REAL300004017484	0	49	0.0	-60.40	395.29	10.98	-49.42
CC(C(=O)N[C@@H](CC1=CC=C(F)C=C1)C(=O)[O-])[N@@H+](C)CC1=CC=CC=C1	REAL300004017484	1	49	0.0	-56.71	395.32	10.97	-45.74
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C[NH+](C)CC1=CC=C(C(=O)N[C@@H](CC2=CC=C(F)C=C2)C(=O)[O-])C=N1	REAL300004017518	0	45	0.0	-75.44	374.30	9.02	-66.42
CCC[NH+](CCC)CCCC(=O)N[C@@H](CC1=CC=C(F)C=C1)C(=O)[O-]	REAL300004017527	0	54	0.0	-67.71	419.05	10.95	-56.76
CC[N@H+](C)C(C(=O)N[C@@H](CC1=CC=C(F)C=C1)C(=O)[O-])C1=CC=CC=C1	REAL300004017528	0	49	0.0	-50.27	393.50	11.12	-39.15
CC[N@@H+](C)C(C(=O)N[C@@H](CC1=CC=C(F)C=C1)C(=O)[O-])C1=CC=CC=C1	REAL300004017528	1	49	0.0	-57.21	394.60	11.08	-46.13
C[N@@H+]1CCOC(C(=O)N[C@@H](CC2=CC=C(F)C=C2)C(=O)[O-])C1	REAL300004017530	1	41	0.0	-73.24	338.57	7.42	-65.82
C[N@H+]1CCOC(C(=O)N[C@@H](CC2=CC=C(F)C=C2)C(=O)[O-])C1	REAL300004017530	1	41	0.0	-79.27	337.74	7.45	-71.82
CC[NH+](CC)C(C(=O)N[C@@H](CC1=CC=C(F)C=C1)C(=O)[O-])C1=CC=CC=C1	REAL300004017533	0	52	0.0	-59.39	401.40	11.16	-48.23
CC(C)C1=[NH+]C=CN1CC(=O)N[C@@H](CC1=CC=C(F)C=C1)C(=O)[O-]	REAL300004017542	1	44	0.0	-56.85	366.96	9.70	-47.15
C[NH+](C)C(C(=O)N[C@@H](CC1=CC=C(F)C=C1)C(=O)[O-])C1=CC=C(Cl)C=C1	REAL300004017547	1	46	0.0	-60.70	392.35	11.04	-49.66
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O=C([O-])[C@H](CC1=CC=C(F)C=C1)NC(=O)C1=CC=CC(C[NH+]2CCCCC2)=C1	REAL300004017568	0	53	0.0	-72.51	420.09	12.35	-60.16
C[NH+](C)CC1(C(=O)N[C@@H](CC2=CC=C(F)C=C2)C(=O)[O-])CC1	REAL300004017574	0	43	0.0	-66.86	349.52	8.69	-58.17
C[NH+](C)CCCCC(=O)N[C@@H](CC1=CC=C(F)C=C1)C(=O)[O-]	REAL300004017583	0	45	0.0	-72.10	366.57	9.10	-63.00
CC(C)C(C(=O)N[C@@H](CC1=CC=C(F)C=C1)C(=O)[O-])[NH+](C)C	REAL300004017592	0	45	0.0	-57.12	342.73	8.81	-48.31
O=C([O-])[C@H](CC1=CC=C(F)C=C1)NC(=O)C1CCCC[N@@H+]1CC1=CC=CC=C1	REAL300004017605	0	53	0.0	-52.55	419.03	12.15	-40.40
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CC1=C(C(=O)N[C@@H](CC2=CC=C(F)C=C2)C(=O)[O-])C=NN1C1=CC=[NH+]C=C1	REAL300004017607	1	44	0.0	-77.71	376.73	8.92	-68.79
O=C([O-])[C@H](CC1=CC=C(F)C=C1)NC(=O)C1=CC=C(C[NH+]2CCCCC2)C=C1	REAL300004017615	0	53	0.0	-80.40	420.67	12.39	-68.01
O=C([O-])[C@H](CC1=CC=C(F)C=C1)NC(=O)C1=NOC(C[NH+]2CCCC2)=C1	REAL300004017629	1	46	0.0	-73.82	383.78	9.10	-64.72
C[NH+](C)CCC1=CC=C(C(=O)N[C@@H](CC2=CC=C(F)C=C2)C(=O)[O-])C=C1	REAL300004017630	0	49	0.0	-83.25	401.01	11.35	-71.90
CNC1=[NH+]C(C)=CC=C1C(=O)N[C@@H](CC1=CC=C(F)C=C1)C(=O)[O-]	REAL300004017642	1	42	0.0	-56.96	349.68	8.08	-48.88
O=C([O-])[C@H](CC1=CC=C(F)C=C1)NC(=O)C1C[N@H+](CC2=CC=CC=C2)CCO1	REAL300004017644	1	51	0.0	-68.94	414.45	11.01	-57.93
O=C([O-])[C@H](CC1=CC=C(F)C=C1)NC(=O)C1C[N@@H+](CC2=CC=CC=C2)CCO1	REAL300004017644	1	51	0.0	-56.66	407.32	10.86	-45.80
C[N@H+](CC(=O)N[C@@H](CC1=CC=C(F)C=C1)C(=O)[O-])C1CCC1	REAL300004017675	0	43	0.0	-56.02	347.43	8.95	-47.07
C[N@@H+](CC(=O)N[C@@H](CC1=CC=C(F)C=C1)C(=O)[O-])C1CCC1	REAL300004017675	1	43	0.0	-56.88	347.32	8.94	-47.94
CC(C(=O)N[C@@H](CC1=CC=C(F)C=C1)C(=O)[O-])[NH+]1CCSCC1	REAL300004017699	1	44	0.0	-57.35	360.37	8.95	-48.40
C[N@H+](CC(=O)N[C@@H](CC1=CC=C(F)C=C1)C(=O)[O-])CC(C)(C)C	REAL300004017705	0	48	0.0	-58.32	369.04	9.37	-48.95
C[N@@H+](CC(=O)N[C@@H](CC1=CC=C(F)C=C1)C(=O)[O-])CC(C)(C)C	REAL300004017705	1	48	0.0	-57.28	370.16	9.54	-47.74
C[N@H+](CCC1=CC=CC=C1)CC(=O)N[C@@H](CC1=CC=C(F)C=C1)C(=O)[O-]	REAL300004017707	0	49	0.0	-61.25	400.35	11.40	-49.85
C[N@@H+](CCC1=CC=CC=C1)CC(=O)N[C@@H](CC1=CC=C(F)C=C1)C(=O)[O-]	REAL300004017707	1	49	0.0	-61.44	400.35	11.41	-50.03
COCCOCC[N@H+](C)CCC(=O)N[C@@H](CC1=CC=C(F)C=C1)C(=O)[O-]	REAL300004017708	0	53	0.0	-65.74	429.34	7.58	-58.16
COCCOCC[N@@H+](C)CCC(=O)N[C@@H](CC1=CC=C(F)C=C1)C(=O)[O-]	REAL300004017708	1	53	0.0	-65.98	429.38	7.59	-58.39
C[N@@H+]1CCCC(O)(CC(=O)N[C@@H](CC2=CC=C(F)C=C2)C(=O)[O-])C1	REAL300004017713	0	47	0.0	-57.72	361.83	7.12	-50.60
C[N@H+]1CCCC(O)(CC(=O)N[C@@H](CC2=CC=C(F)C=C2)C(=O)[O-])C1	REAL300004017713	1	47	0.0	-56.04	370.67	7.35	-48.69
O=C([O-])[C@H](CC1=CC=C(F)C=C1)NC(=O)C1CCCC[N@@H+]1CC1=CC=NC=C1	REAL300004017734	1	52	0.0	-55.23	414.00	10.41	-44.82
O=C([O-])[C@H](CC1=CC=C(F)C=C1)NC(=O)C1CCCC[N@H+]1CC1=CC=NC=C1	REAL300004017734	1	52	0.0	-57.07	405.16	10.27	-46.80
CCCCCC[N@H+](C)CC(=O)N[C@@H](CC1=CC=C(F)C=C1)C(=O)[O-]	REAL300004017737	0	51	0.0	-59.81	404.93	10.72	-49.09
CCCCCC[N@@H+](C)CC(=O)N[C@@H](CC1=CC=C(F)C=C1)C(=O)[O-]	REAL300004017737	1	51	0.0	-59.63	404.94	10.72	-48.91
O=C([O-])[C@H](CC1=CC=C(F)C=C1)NC(=O)C12CCC[NH+]1CCC2	REAL300004017747	0	44	0.0	-61.39	343.92	8.95	-52.44
O=C([O-])[C@H](CC1=CC=C(F)C=C1)NC(=O)C1=CC2=C[NH+]=CN2C=C1	REAL300004017755	1	38	0.0	-75.99	331.40	10.55	-65.44
C[N@H+](CC(=O)N[C@@H](CC1=CC=C(F)C=C1)C(=O)[O-])C1CCSC1	REAL300004017771	0	44	0.0	-61.56	360.55	9.21	-52.35
C[N@@H+](CC(=O)N[C@@H](CC1=CC=C(F)C=C1)C(=O)[O-])C1CCSC1	REAL300004017771	1	44	0.0	-62.92	359.71	9.22	-53.70
CC(C)[NH+]1CCN(CCC(=O)N[C@@H](CC2=CC=C(F)C=C2)C(=O)[O-])CC1	REAL300004017788	0	54	0.0	-71.61	411.44	7.75	-63.86
CC(C)N1CC[NH+](CCC(=O)N[C@@H](CC2=CC=C(F)C=C2)C(=O)[O-])CC1	REAL300004017788	1	54	0.0	-63.52	412.23	7.96	-55.56
CC(C)[NH+]1CCN(CCCC(=O)N[C@@H](CC2=CC=C(F)C=C2)C(=O)[O-])CC1	REAL300004017789	0	57	0.0	-69.19	437.82	9.00	-60.19
CC(C)N1CC[NH+](CCCC(=O)N[C@@H](CC2=CC=C(F)C=C2)C(=O)[O-])CC1	REAL300004017789	1	57	0.0	-68.10	434.37	8.73	-59.37
O=C([O-])[C@H](CC1=CC=C(F)C=C1)NC(=O)C1CCCC2CCC[N@@H+]21	REAL300004017790	0	47	0.0	-56.70	353.72	9.47	-47.23
O=C([O-])[C@H](CC1=CC=C(F)C=C1)NC(=O)C1CCCC2CCC[N@H+]21	REAL300004017790	1	47	0.0	-56.47	357.36	9.54	-46.93
C[NH+](C)CCN1C=C(C(=O)N[C@@H](CC2=CC=C(F)C=C2)C(=O)[O-])C=N1	REAL300004017792	0	46	0.0	-77.38	385.28	8.52	-68.86
O=C([O-])[C@H](CC1=CC=C(F)C=C1)NC(=O)CC[NH+]1CCN(C2=CC=CC=C2)CC1	REAL300004017801	0	55	0.0	-68.55	433.49	10.26	-58.29
O=C([O-])[C@H](CC1=CC=C(F)C=C1)NC(=O)C1CCC[N@H+](CC2=CC=CN=C2)C1	REAL300004017804	0	52	0.0	-66.15	411.03	10.59	-55.56
O=C([O-])[C@H](CC1=CC=C(F)C=C1)NC(=O)C1CCC[N@@H+](CC2=CC=CN=C2)C1	REAL300004017804	1	52	0.0	-65.33	416.34	10.33	-55.00
CC(C(=O)N[C@@H](CC1=CC=C(F)C=C1)C(=O)[O-])[N@@H+]1CCC2=CC=CC=C2C1	REAL300004017809	1	50	0.0	-58.39	395.41	11.56	-46.83
CC(C(=O)N[C@@H](CC1=CC=C(F)C=C1)C(=O)[O-])[N@H+]1CCC2=CC=CC=C2C1	REAL300004017809	1	50	0.0	-57.76	395.41	11.56	-46.20
CCCC(C(=O)N[C@@H](CC1=CC=C(F)C=C1)C(=O)[O-])[NH+](C)C	REAL300004017830	0	45	0.0	-57.14	355.09	8.94	-48.20
O=C([O-])[C@H](CC1=CC=C(F)C=C1)NC(=O)CC1CC[N@H+](CC2=CC=CC=C2)C1	REAL300004017832	0	53	0.0	-72.11	426.24	12.20	-59.91
O=C([O-])[C@H](CC1=CC=C(F)C=C1)NC(=O)CC1CC[N@@H+](CC2=CC=CC=C2)C1	REAL300004017832	1	53	0.0	-72.59	426.67	12.21	-60.38
C[NH+](C)CCN1C=CC(C(=O)N[C@@H](CC2=CC=C(F)C=C2)C(=O)[O-])=N1	REAL300004017847	0	46	0.0	-84.23	385.90	8.49	-75.74
C[NH+](C)CCN1N=CC=C1C(=O)N[C@@H](CC1=CC=C(F)C=C1)C(=O)[O-]	REAL300004017848	0	46	0.0	-54.94	380.20	8.47	-46.47
C[C@@H]1[C@H](C(=O)N[C@@H](CC2=CC=C(F)C=C2)C(=O)[O-])CC[N@@H+]1C	REAL300004017854	0	43	0.0	-68.68	336.78	8.13	-60.55
C[C@@H]1[C@H](C(=O)N[C@@H](CC2=CC=C(F)C=C2)C(=O)[O-])CC[N@H+]1C	REAL300004017854	1	43	0.0	-68.37	341.93	8.37	-60.00
CCC1=[NH+]C=CN1C(C)CC(=O)N[C@@H](CC1=CC=C(F)C=C1)C(=O)[O-]	REAL300004017856	1	47	0.0	-60.56	387.16	10.17	-50.39
CC[C@@H]1[C@@H](C(=O)N[C@@H](CC2=CC=C(F)C=C2)C(=O)[O-])CC[N@@H+]1C	REAL300004017859	0	46	0.0	-70.20	358.38	8.65	-61.55
CC[C@@H]1[C@@H](C(=O)N[C@@H](CC2=CC=C(F)C=C2)C(=O)[O-])CC[N@H+]1C	REAL300004017859	1	46	0.0	-65.47	361.26	9.24	-56.23
C#CC[N@H+]1CCC[C@H]1C(=O)N[C@@H](CC1=CC=C(F)C=C1)C(=O)[O-]	REAL300004017863	1	42	0.0	-58.30	347.85	8.74	-49.56
C#CC[N@@H+]1CCC[C@H]1C(=O)N[C@@H](CC1=CC=C(F)C=C1)C(=O)[O-]	REAL300004017863	1	42	0.0	-57.31	353.74	9.17	-48.14
CC1C[N@H+](C)CC(C(=O)N[C@@H](CC2=CC=C(F)C=C2)C(=O)[O-])O1	REAL300004017871	1	44	0.0	-79.31	352.80	8.19	-71.12
CC1C[N@@H+](C)CC(C(=O)N[C@@H](CC2=CC=C(F)C=C2)C(=O)[O-])O1	REAL300004017871	1	44	0.0	-72.97	359.55	8.21	-64.76
O=C([O-])[C@H](CC1=CC=C(F)C=C1)NC(=O)C1CCC[N@@H+]1CC1=CC=CC=N1	REAL300004017877	1	49	0.0	-58.97	395.79	9.50	-49.47
O=C([O-])[C@H](CC1=CC=C(F)C=C1)NC(=O)C1CCC[N@H+]1CC1=CC=CC=N1	REAL300004017877	1	49	0.0	-62.89	399.59	9.68	-53.21
CC1=[NH+]C=CN1CC(=O)N[C@@H](CC1=CC=C(F)C=C1)C(=O)[O-]	REAL300004017881	1	38	0.0	-55.67	329.80	8.61	-47.06
CC(C[NH+]1CCOCC1)C(=O)N[C@@H](CC1=CC=C(F)C=C1)C(=O)[O-]	REAL300004017883	0	47	0.0	-65.40	372.51	7.68	-57.72
CC1CC[NH+](CC(=O)N[C@@H](CC2=CC=C(F)C=C2)C(=O)[O-])CC1	REAL300004017898	0	46	0.0	-58.94	364.17	9.46	-49.48
CC[N@@H+]1CCOC(C(=O)N[C@@H](CC2=CC=C(F)C=C2)C(=O)[O-])C1	REAL300004017911	1	44	0.0	-67.81	348.47	7.92	-59.89
CC[N@H+]1CCOC(C(=O)N[C@@H](CC2=CC=C(F)C=C2)C(=O)[O-])C1	REAL300004017911	1	44	0.0	-53.79	349.24	7.91	-45.88
CN1C=CN=C1C[NH+]1CCC(C(=O)N[C@@H](CC2=CC=C(F)C=C2)C(=O)[O-])CC1	REAL300004017949	1	53	0.0	-73.79	423.00	10.52	-63.27
O=C([O-])[C@H](CC1=CC=C(F)C=C1)NC(=O)C1CC[N@@H+](C2CCCCC2)C1	REAL300004017950	0	53	0.0	-60.76	406.43	10.94	-49.82
O=C([O-])[C@H](CC1=CC=C(F)C=C1)NC(=O)C1CC[N@H+](C2CCCCC2)C1	REAL300004017950	1	53	0.0	-65.68	405.85	10.84	-54.84
C[N@@H+]1CCCC1CCC(=O)N[C@@H](CC1=CC=C(F)C=C1)C(=O)[O-]	REAL300004017957	0	46	0.0	-70.44	368.35	9.52	-60.92
C[N@H+]1CCCC1CCC(=O)N[C@@H](CC1=CC=C(F)C=C1)C(=O)[O-]	REAL300004017957	1	46	0.0	-66.74	362.92	9.05	-57.69
O=C([O-])[C@H](CC1=CC=C(F)C=C1)NC(=O)C12CCC[NH+](CCC1)C2	REAL300004017970	0	47	0.0	-68.53	358.59	9.18	-59.35
C[N@@H+]1CC(O)CC1(C)C(=O)N[C@@H](CC1=CC=C(F)C=C1)C(=O)[O-]	REAL300004017972	0	44	0.0	-59.01	346.83	5.15	-53.86
C[N@H+]1CC(O)CC1(C)C(=O)N[C@@H](CC1=CC=C(F)C=C1)C(=O)[O-]	REAL300004017972	1	44	0.0	-66.54	343.83	5.13	-61.41
O=C([O-])[C@H](CC1=CC=C(F)C=C1)NC(=O)C1CCC2CCCC[N@@H+]21	REAL300004017973	0	47	0.0	-54.70	369.07	9.88	-44.82
O=C([O-])[C@H](CC1=CC=C(F)C=C1)NC(=O)C1CCC2CCCC[N@H+]21	REAL300004017973	1	47	0.0	-55.96	368.88	9.93	-46.03
CC(C)(C[NH+]1CCOCC1)C(=O)N[C@@H](CC1=CC=C(F)C=C1)C(=O)[O-]	REAL300004017980	0	50	0.0	-56.58	382.02	8.06	-48.52
CN1C=C(C2C[N@H+](C)CCC2C(=O)N[C@@H](CC2=CC=C(F)C=C2)C(=O)[O-])C=N1	REAL300004017985	0	53	0.0	-81.99	416.78	9.38	-72.61
CN1C=C(C2C[N@@H+](C)CCC2C(=O)N[C@@H](CC2=CC=C(F)C=C2)C(=O)[O-])C=N1	REAL300004017985	1	53	0.0	-73.35	402.73	8.91	-64.44
C[NH+]1CCN(CC2=CC=CC(C(=O)N[C@@H](CC3=CC=C(F)C=C3)C(=O)[O-])=C2)CC1	REAL300004017989	0	55	0.0	-73.77	438.05	9.88	-63.89
C[NH+]1CCN(CC2=CC=C(C(=O)N[C@@H](CC3=CC=C(F)C=C3)C(=O)[O-])C=C2)CC1	REAL300004017990	0	55	0.0	-78.01	437.97	9.89	-68.12
CN1CC[NH+](CC2=CC=C(C(=O)N[C@@H](CC3=CC=C(F)C=C3)C(=O)[O-])C=C2)CC1	REAL300004017990	1	55	0.0	-81.14	437.20	9.83	-71.31
CC(C)[NH+]1CCC(C(=O)N[C@@H](CC2=CC=C(F)C=C2)C(=O)[O-])CC1	REAL300004017999	0	49	0.0	-67.31	379.30	9.84	-57.47
O=C([O-])[C@H](CC1=CC=C(F)C=C1)NC(=O)C12CC[NH+](CC1)C2	REAL300004018080	0	41	0.0	-69.25	332.49	7.56	-61.69
O=C([O-])[C@H](CC1=CC=C(F)C=C1)NC(=O)C12CC[N@H+](C1)CCC2	REAL300004018090	0	44	0.0	-66.93	341.98	8.21	-58.72
O=C([O-])[C@H](CC1=CC=C(F)C=C1)NC(=O)C12CC[N@@H+](C1)CCC2	REAL300004018090	1	44	0.0	-68.62	342.38	8.24	-60.38
CC1CCC(C)[NH+]1CC(=O)N[C@@H](CC1=CC=C(F)C=C1)C(=O)[O-]	REAL300004018139	0	46	0.0	-55.35	358.24	8.85	-46.50
C[NH+](C)CC1=CC=CC(C(=O)N[C@@H](CC2=CC=C(F)C=C2)C(=O)[O-])=C1	REAL300004018140	0	46	0.0	-72.40	378.57	10.50	-61.90
O=C([O-])[C@H](CC1=CC=C(F)C=C1)NC(=O)C1CCC[N@H+](CC2=CC=CC=C2)C1	REAL300004018141	0	53	0.0	-59.83	415.84	12.42	-47.41
O=C([O-])[C@H](CC1=CC=C(F)C=C1)NC(=O)C1CCC[N@@H+](CC2=CC=CC=C2)C1	REAL300004018141	1	53	0.0	-62.47	421.48	12.18	-50.29
C[NH+](C)C1(C(=O)N[C@@H](CC2=CC=C(F)C=C2)C(=O)[O-])CCC1	REAL300004018181	0	43	0.0	-65.87	332.14	8.49	-57.38
C#CC[NH+]1CCC(C(=O)N[C@@H](CC2=CC=C(F)C=C2)C(=O)[O-])CC1	REAL300004018214	0	45	0.0	-72.08	370.44	9.77	-62.31
CCC[N@@H+]1CCCCC1C(=O)N[C@@H](CC1=CC=C(F)C=C1)C(=O)[O-]	REAL300004018216	0	49	0.0	-56.49	373.06	9.77	-46.72
CCC[N@H+]1CCCCC1C(=O)N[C@@H](CC1=CC=C(F)C=C1)C(=O)[O-]	REAL300004018216	1	49	0.0	-54.28	382.48	9.96	-44.32
C[NH+](C)CC1=CC=CC=C1C(=O)N[C@@H](CC1=CC=C(F)C=C1)C(=O)[O-]	REAL300004018217	0	46	0.0	-52.39	371.72	10.79	-41.60
CC[NH+]1CCN(CCC(=O)N[C@@H](CC2=CC=C(F)C=C2)C(=O)[O-])CC1	REAL300004018219	0	51	0.0	-72.26	397.82	7.50	-64.76
CCN1CC[NH+](CCC(=O)N[C@@H](CC2=CC=C(F)C=C2)C(=O)[O-])CC1	REAL300004018219	1	51	0.0	-63.96	398.97	7.64	-56.32
CC(C)C(C(=O)N[C@@H](CC1=CC=C(F)C=C1)C(=O)[O-])[NH+]1CCCCC1	REAL300004018221	0	52	0.0	-60.43	392.27	10.86	-49.57
C[NH+](C)C(C(=O)N[C@@H](CC1=CC=C(F)C=C1)C(=O)[O-])C1=CC=CC=C1	REAL300004018222	1	46	0.0	-57.71	375.02	10.49	-47.22
O=C([O-])[C@H](CC1=CC=C(F)C=C1)NC(=O)C1(O)CC[N@H+](CC2=CC=CC=C2)C1	REAL300004018226	0	51	0.0	-60.92	415.00	8.44	-52.48
O=C([O-])[C@H](CC1=CC=C(F)C=C1)NC(=O)C1(O)CC[N@@H+](CC2=CC=CC=C2)C1	REAL300004018226	1	51	0.0	-62.31	414.18	8.44	-53.87
CC(C)C1=[NH+]C=CN1CCC(=O)N[C@@H](CC1=CC=C(F)C=C1)C(=O)[O-]	REAL300004018232	1	47	0.0	-59.94	386.62	10.11	-49.83
C[NH+](C)CC1=C(C(=O)N[C@@H](CC2=CC=C(F)C=C2)C(=O)[O-])OC2=CC=CC=C21	REAL300004018233	0	49	0.0	-53.06	400.45	10.78	-42.28
O=C([O-])[C@H](CC1=CC=C(F)C=C1)NC(=O)C1CCC[N@@H+]1C1CCCC1	REAL300004018238	0	50	0.0	-58.26	384.07	10.52	-47.74
O=C([O-])[C@H](CC1=CC=C(F)C=C1)NC(=O)C1CCC[N@H+]1C1CCCC1	REAL300004018238	1	50	0.0	-56.12	377.30	10.42	-45.70
CC[N@H+](CC(=O)N[C@@H](CC1=CC=C(F)C=C1)C(=O)[O-])C1CC1	REAL300004018240	0	43	0.0	-53.88	348.98	9.03	-44.85
CC[N@@H+](CC(=O)N[C@@H](CC1=CC=C(F)C=C1)C(=O)[O-])C1CC1	REAL300004018240	1	43	0.0	-55.63	346.75	8.97	-46.66
CC(C)C(C(=O)N[C@@H](CC1=CC=C(F)C=C1)C(=O)[O-])[NH+]1CC(C)OC(C)C1	REAL300004018269	1	56	0.0	-56.65	420.40	10.25	-46.40
CC(C(=O)N[C@@H](CC1=CC=C(F)C=C1)C(=O)[O-])[NH+]1CCCCCC1	REAL300004018270	0	49	0.0	-54.88	369.40	9.45	-45.43
C[N@@H+]1CCC2=C(C1)C1=CC(C(=O)N[C@@H](CC3=CC=C(F)C=C3)C(=O)[O-])=CC=C1N2	REAL300004018312	1	51	0.0	-79.78	413.32	10.93	-68.85
C[N@H+]1CCC2=C(C1)C1=CC(C(=O)N[C@@H](CC3=CC=C(F)C=C3)C(=O)[O-])=CC=C1N2	REAL300004018312	1	51	0.0	-79.76	413.52	10.90	-68.86
CC[NH+](CC)CC1=CC=C(C(=O)N[C@@H](CC2=CC=C(F)C=C2)C(=O)[O-])O1	REAL300004018363	0	49	0.0	-74.10	396.79	9.94	-64.16
O=C([O-])[C@H](CC1=CC=C(F)C=C1)NC(=O)CCCC[NH+]1CCCC1	REAL300004018364	0	49	0.0	-70.30	392.53	10.28	-60.02
CC1=CC=C(N2CCC(C(=O)N[C@@H](CC3=CC=C(F)C=C3)C(=O)[O-])CC2)[NH+]=C1	REAL300004018366	1	52	0.0	-70.24	415.23	10.04	-60.20
C[N@H+](CC(=O)N[C@@H](CC1=CC=C(F)C=C1)C(=O)[O-])CC1=CC=CC=C1	REAL300004018367	1	46	0.0	-62.01	377.86	10.57	-51.44
C[N@@H+](CC(=O)N[C@@H](CC1=CC=C(F)C=C1)C(=O)[O-])CC1=CC=CC=C1	REAL300004018367	1	46	0.0	-62.05	377.86	10.57	-51.48
CC(C)[C@@H](C(=O)N[C@@H](CC1=CC=C(F)C=C1)C(=O)[O-])[NH+](C)C	REAL300004018378	0	45	0.0	-60.70	344.79	9.33	-51.37
O=C([O-])[C@H](CC1=CC=C(F)C=C1)NC(=O)C1=CN(C2=CC=[NH+]C=C2)N=C1	REAL300004018396	1	41	0.0	-76.62	360.50	8.41	-68.21
C[NH+](C)CC1=CC(C(=O)N[C@@H](CC2=CC=C(F)C=C2)C(=O)[O-])=NO1	REAL300004018426	1	42	0.0	-76.45	360.33	8.01	-68.44
CC1C[N@H+](CC2=CC=CC=C2)CC1C(=O)N[C@@H](CC1=CC=C(F)C=C1)C(=O)[O-]	REAL300004018430	0	53	0.0	-74.05	425.82	12.02	-62.03
CC1C[N@@H+](CC2=CC=CC=C2)CC1C(=O)N[C@@H](CC1=CC=C(F)C=C1)C(=O)[O-]	REAL300004018430	1	53	0.0	-74.08	424.01	11.98	-62.10
CC(C)[N@@H+]1CCCC1C(=O)N[C@@H](CC1=CC=C(F)C=C1)C(=O)[O-]	REAL300004018446	0	46	0.0	-51.64	352.33	9.14	-42.50
CC(C)[N@H+]1CCCC1C(=O)N[C@@H](CC1=CC=C(F)C=C1)C(=O)[O-]	REAL300004018446	1	46	0.0	-59.38	348.62	8.99	-50.39
C[NH+]1CCC(OCC(=O)N[C@@H](CC2=CC=C(F)C=C2)C(=O)[O-])CC1	REAL300004018472	0	47	0.0	-75.61	380.35	9.09	-66.52
O=C([O-])[C@H](CC1=CC=C(F)C=C1)NC(=O)C1=CC=C(C[NH+]2CCCCC2)O1	REAL300004018477	0	50	0.0	-74.92	406.04	10.62	-64.30
CCC[N@@H+]1CCCC(C(=O)N[C@@H](CC2=CC=C(F)C=C2)C(=O)[O-])C1	REAL300004018671	0	49	0.0	-63.22	384.70	10.05	-53.17
CCC[N@H+]1CCCC(C(=O)N[C@@H](CC2=CC=C(F)C=C2)C(=O)[O-])C1	REAL300004018671	1	49	0.0	-56.07	377.86	10.23	-45.84
CC(C)C[N@@H+]1CCCC1C(=O)N[C@@H](CC1=CC=C(F)C=C1)C(=O)[O-]	REAL300004018703	0	49	0.0	-55.69	384.76	10.09	-45.60
CC(C)C[N@H+]1CCCC1C(=O)N[C@@H](CC1=CC=C(F)C=C1)C(=O)[O-]	REAL300004018703	1	49	0.0	-56.21	385.06	10.18	-46.03
O=C([O-])[C@H](CC1=CC=C(F)C=C1)NC(=O)C[NH+]1CCC(CO)CC1	REAL300004018704	1	47	0.0	-61.14	374.62	6.14	-55.00
O=C([O-])[C@H](CC1=CC=C(F)C=C1)NC(=O)[C@]12CC[C@H]1C[N@H+](CC1=CC=CC=C1)C2	REAL300004018811	0	54	0.0	-75.45	429.24	12.49	-62.96
O=C([O-])[C@H](CC1=CC=C(F)C=C1)NC(=O)[C@]12CC[C@H]1C[N@@H+](CC1=CC=CC=C1)C2	REAL300004018811	1	54	0.0	-79.25	431.73	12.47	-66.78
CC(C)[N@@H+]1CCCC(C(=O)N[C@@H](CC2=CC=C(F)C=C2)C(=O)[O-])C1	REAL300004018942	0	49	0.0	-62.76	380.09	9.76	-53.00
CC(C)[N@H+]1CCCC(C(=O)N[C@@H](CC2=CC=C(F)C=C2)C(=O)[O-])C1	REAL300004018942	1	49	0.0	-56.81	373.84	9.97	-46.84
C[N@@H+]1CC(C(=O)N[C@@H](CC2=CC=C(F)C=C2)C(=O)[O-])C(C(F)(F)F)C1	REAL300004018943	0	43	0.0	-59.41	364.80	8.76	-50.65
C[N@H+]1CC(C(=O)N[C@@H](CC2=CC=C(F)C=C2)C(=O)[O-])C(C(F)(F)F)C1	REAL300004018943	1	43	0.0	-73.36	364.28	8.79	-64.57
CC1=C(C)[NH+]=C(CCC(=O)N[C@@H](CC2=CC=C(F)C=C2)C(=O)[O-])N1	REAL300004018969	1	44	0.0	-59.26	370.59	8.28	-50.98
C[NH+](C)CCC1=CC=CC(C(=O)N[C@@H](CC2=CC=C(F)C=C2)C(=O)[O-])=C1	REAL300004019466	0	49	0.0	-75.38	401.61	11.37	-64.01
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CC[C@@H]1[C@@H](C(=O)NC(C(=O)[O-])C2=CC=CC=C2OC(F)(F)F)CC[N@@H+]1C	REAL300004024853	0	47	0.0	-70.14	372.69	7.62	-62.52
CC[C@@H]1[C@@H](C(=O)NC(C(=O)[O-])C2=CC=CC=C2OC(F)(F)F)CC[N@H+]1C	REAL300004024853	1	47	0.0	-65.69	377.17	8.15	-57.54
CC1C[N@H+](C)CC(C(=O)NC(C(=O)[O-])C2=CC=CC=C2OC(F)(F)F)O1	REAL300004024857	1	45	0.0	-78.53	374.95	7.05	-71.48
CC1C[N@@H+](C)CC(C(=O)NC(C(=O)[O-])C2=CC=CC=C2OC(F)(F)F)O1	REAL300004024857	1	45	0.0	-58.65	367.82	6.88	-51.77
O=C([O-])C(NC(=O)C[NH+]1CCCC1)C1=CC=CC=C1OC(F)(F)F	REAL300004024862	0	41	0.0	-61.90	341.62	7.08	-54.82
CC1=[NH+]C=CN1CC(=O)NC(C(=O)[O-])C1=CC=CC=C1OC(F)(F)F	REAL300004024864	1	39	0.0	-60.68	345.34	7.54	-53.14
CC(C[NH+]1CCOCC1)C(=O)NC(C(=O)[O-])C1=CC=CC=C1OC(F)(F)F	REAL300004024866	0	48	0.0	-70.30	387.65	6.59	-63.71
CC1CC[NH+](CC(=O)NC(C(=O)[O-])C2=CC=CC=C2OC(F)(F)F)CC1	REAL300004024883	0	47	0.0	-63.12	379.35	8.35	-54.77
CC[N@@H+]1CCOC(C(=O)NC(C(=O)[O-])C2=CC=CC=C2OC(F)(F)F)C1	REAL300004024889	1	45	0.0	-70.53	363.95	6.87	-63.66
CC[N@H+]1CCOC(C(=O)NC(C(=O)[O-])C2=CC=CC=C2OC(F)(F)F)C1	REAL300004024889	1	45	0.0	-70.83	364.49	6.78	-64.05
C[N@@H+]1CCCC1CCC(=O)NC(C(=O)[O-])C1=CC=CC=C1OC(F)(F)F	REAL300004024909	0	47	0.0	-74.65	378.73	8.26	-66.39
C[N@H+]1CCCC1CCC(=O)NC(C(=O)[O-])C1=CC=CC=C1OC(F)(F)F	REAL300004024909	1	47	0.0	-70.62	378.09	7.92	-62.70
O=C([O-])C(NC(=O)C1CCC2CCCC[N@@H+]21)C1=CC=CC=C1OC(F)(F)F	REAL300004024917	0	48	0.0	-57.78	383.03	8.83	-48.95
O=C([O-])C(NC(=O)C1CCC2CCCC[N@H+]21)C1=CC=CC=C1OC(F)(F)F	REAL300004024917	1	48	0.0	-59.37	382.75	8.86	-50.51
CC[NH+](CC)CC(=O)NC(C(=O)[O-])C1=CC=CC=C1OC(F)(F)F	REAL300004024925	0	43	0.0	-60.60	352.01	7.28	-53.32
CC(C)[NH+]1CCC(C(=O)NC(C(=O)[O-])C2=CC=CC=C2OC(F)(F)F)CC1	REAL300004024927	0	50	0.0	-71.70	390.33	8.52	-63.18
O=C([O-])C(NC(=O)C12CC[NH+](CC1)C2)C1=CC=CC=C1OC(F)(F)F	REAL300004024969	0	42	0.0	-73.63	347.76	6.45	-67.18
CCC(C(=O)NC(C(=O)[O-])C1=CC=CC=C1OC(F)(F)F)[NH+](C)C	REAL300004024972	0	43	0.0	-61.24	346.15	6.94	-54.30
O=C([O-])C(NC(=O)C12CC[N@H+](C1)CCC2)C1=CC=CC=C1OC(F)(F)F	REAL300004024977	0	45	0.0	-74.49	357.96	7.08	-67.41
O=C([O-])C(NC(=O)C12CC[N@@H+](C1)CCC2)C1=CC=CC=C1OC(F)(F)F	REAL300004024977	1	45	0.0	-76.50	356.98	7.27	-69.23
CC1CCC(C)[NH+]1CC(=O)NC(C(=O)[O-])C1=CC=CC=C1OC(F)(F)F	REAL300004025001	0	47	0.0	-60.23	373.46	7.88	-52.35
C[NH+](C)CC1=CC=CC(C(=O)NC(C(=O)[O-])C2=CC=CC=C2OC(F)(F)F)=C1	REAL300004025002	0	47	0.0	-80.09	394.30	9.44	-70.65
C#CC[NH+]1CCC(C(=O)NC(C(=O)[O-])C2=CC=CC=C2OC(F)(F)F)CC1	REAL300004025031	0	46	0.0	-77.54	385.62	8.67	-68.87
CC(C)[N@H+](C)CC(=O)NC(C(=O)[O-])C1=CC=CC=C1OC(F)(F)F	REAL300004025032	0	43	0.0	-59.99	350.56	7.14	-52.85
CC(C)[N@@H+](C)CC(=O)NC(C(=O)[O-])C1=CC=CC=C1OC(F)(F)F	REAL300004025032	1	43	0.0	-60.24	350.33	7.12	-53.12
CC(C)C1=[NH+]C=CN1CCC(=O)NC(C(=O)[O-])C1=CC=CC=C1OC(F)(F)F	REAL300004025036	1	48	0.0	-63.69	400.51	9.05	-54.64
CC[N@H+](CC(=O)NC(C(=O)[O-])C1=CC=CC=C1OC(F)(F)F)C1CC1	REAL300004025041	0	44	0.0	-58.15	363.70	7.94	-50.21
CC[N@@H+](CC(=O)NC(C(=O)[O-])C1=CC=CC=C1OC(F)(F)F)C1CC1	REAL300004025041	1	44	0.0	-60.78	362.37	7.84	-52.94
CC(C(=O)NC(C(=O)[O-])C1=CC=CC=C1OC(F)(F)F)[NH+]1CCCCCC1	REAL300004025054	0	50	0.0	-59.25	386.41	8.26	-50.99
C[N@@H+]1CCC[C@H]1C(=O)NC(C(=O)[O-])C1=CC=CC=C1OC(F)(F)F	REAL300004025057	0	41	0.0	-61.14	340.87	6.86	-54.28
C[N@H+]1CCC[C@H]1C(=O)NC(C(=O)[O-])C1=CC=CC=C1OC(F)(F)F	REAL300004025057	1	41	0.0	-60.27	336.43	6.42	-53.85
CC(C)(C)[NH2+]CC(=O)NC(C(=O)[O-])C1=CC=CC=C1OC(F)(F)F	REAL300004025093	0	43	0.0	-61.40	355.32	5.56	-55.84
O=C([O-])C(NC(=O)CCCC[NH+]1CCCC1)C1=CC=CC=C1OC(F)(F)F	REAL300004025094	0	50	0.0	-75.20	407.24	9.24	-65.96
C[N@H+](CC(=O)NC(C(=O)[O-])C1=CC=CC=C1OC(F)(F)F)CC1=CC=CC=C1	REAL300004025096	1	47	0.0	-66.59	393.02	9.44	-57.15
C[N@@H+](CC(=O)NC(C(=O)[O-])C1=CC=CC=C1OC(F)(F)F)CC1=CC=CC=C1	REAL300004025096	1	47	0.0	-65.17	392.85	9.53	-55.64
C[NH+](C)CC1=CC(C(=O)NC(C(=O)[O-])C2=CC=CC=C2OC(F)(F)F)=NO1	REAL300004025121	1	43	0.0	-83.85	374.48	6.86	-76.99
CC(C)[N@@H+]1CCCC1C(=O)NC(C(=O)[O-])C1=CC=CC=C1OC(F)(F)F	REAL300004025130	0	47	0.0	-63.93	368.54	8.18	-55.75
CC(C)[N@H+]1CCCC1C(=O)NC(C(=O)[O-])C1=CC=CC=C1OC(F)(F)F	REAL300004025130	1	47	0.0	-59.10	366.73	8.20	-50.90
C[NH+]1CCC(OCC(=O)NC(C(=O)[O-])C2=CC=CC=C2OC(F)(F)F)CC1	REAL300004025140	0	48	0.0	-81.46	395.85	8.01	-73.45
CCC[N@@H+]1CCCC(C(=O)NC(C(=O)[O-])C2=CC=CC=C2OC(F)(F)F)C1	REAL300004025215	0	50	0.0	-69.26	399.89	8.96	-60.30
CCC[N@H+]1CCCC(C(=O)NC(C(=O)[O-])C2=CC=CC=C2OC(F)(F)F)C1	REAL300004025215	1	50	0.0	-70.43	400.09	8.87	-61.56
O=C([O-])C(NC(=O)C[NH+]1CCC(CO)CC1)C1=CC=CC=C1OC(F)(F)F	REAL300004025226	1	48	0.0	-63.97	390.15	5.03	-58.94
CC(C)[N@@H+]1CCCC(C(=O)NC(C(=O)[O-])C2=CC=CC=C2OC(F)(F)F)C1	REAL300004025315	0	50	0.0	-68.57	395.26	8.67	-59.90
CC(C)[N@H+]1CCCC(C(=O)NC(C(=O)[O-])C2=CC=CC=C2OC(F)(F)F)C1	REAL300004025315	1	50	0.0	-61.37	388.98	8.86	-52.51
CC1=C(C)[NH+]=C(CCC(=O)NC(C(=O)[O-])C2=CC=CC=C2OC(F)(F)F)N1	REAL300004025328	1	45	0.0	-64.45	386.14	7.21	-57.24
C[NH+](C)[C@H]1C[C@H](C(=O)NC(C(=O)[O-])C2=CC=CC=C2OC(F)(F)F)C1	REAL300004025604	0	44	0.0	-75.07	366.09	7.58	-67.49
C[NH+](C)[C@H]1CC[C@@H](C(=O)NC(C(=O)[O-])C2=CC=CC=C2OC(F)(F)F)CC1	REAL300004025608	0	50	0.0	-61.14	388.67	8.57	-52.57
CC1=[NH+]C=C2C=CC(C(=O)NC(C(=O)[O-])C3=CC=CC=C3OC(F)(F)F)=CN12	REAL300004025610	0	42	0.0	-70.95	367.95	9.16	-61.79
CC[N@@H+]1CCCC(C(=O)NC(C(=O)[O-])C2=CC=CC=C2OC(F)(F)F)C1	REAL300004025640	0	47	0.0	-68.36	378.58	8.13	-60.23
CC[N@H+]1CCCC(C(=O)NC(C(=O)[O-])C2=CC=CC=C2OC(F)(F)F)C1	REAL300004025640	1	47	0.0	-68.05	378.62	8.15	-59.90
C[N@@H+]1CCCC(C(=O)NC(C(=O)[O-])C2=CC=CC=C2OC(F)(F)F)C1	REAL300004025645	0	44	0.0	-71.50	360.74	7.56	-63.94
C[N@H+]1CCCC(C(=O)NC(C(=O)[O-])C2=CC=CC=C2OC(F)(F)F)C1	REAL300004025645	1	44	0.0	-69.43	360.73	7.55	-61.88
C[NH+](C)CC1=CC=C(C(=O)NC(C(=O)[O-])C2=CC=CC=C2OC(F)(F)F)O1	REAL300004025647	1	44	0.0	-82.89	379.84	7.58	-75.31
O=C([O-])C(NC(=O)C12CC(C1)C[N@@H+]2C1CC1)C1=CC=CC=C1OC(F)(F)F	REAL300004025654	1	46	0.0	-60.03	372.45	8.62	-51.41
O=C([O-])C(NC(=O)C12CC(C1)C[N@H+]2C1CC1)C1=CC=CC=C1OC(F)(F)F	REAL300004025654	1	46	0.0	-67.35	380.39	8.64	-58.71
CS(=O)(=O)C1CCC(CNC(=O)C[N@@H+]2CCCC(C(=O)[O-])C2)CC1	REAL300004025737	0	52	0.0	-61.57	384.93	4.89	-56.68
CS(=O)(=O)C1CCC(CNC(=O)C[N@H+]2CCCC(C(=O)[O-])C2)CC1	REAL300004025737	1	52	0.0	-56.09	383.04	4.43	-51.66
O=C(C[N@H+]1CCCC(C(=O)[O-])C1)NC1COC2(CCCC2)C1	REAL300004025896	0	48	0.0	-50.83	348.76	6.59	-44.24
O=C(C[N@@H+]1CCCC(C(=O)[O-])C1)NC1COC2(CCCC2)C1	REAL300004025896	1	48	0.0	-50.79	346.99	6.50	-44.29
CNC(=O)C1(NC(=O)C[N@@H+]2CCCC(C(=O)[O-])C2)CCOCC1	REAL300004025990	0	48	0.0	-62.28	352.34	3.34	-58.94
CNC(=O)C1(NC(=O)C[N@H+]2CCCC(C(=O)[O-])C2)CCOCC1	REAL300004025990	1	48	0.0	-60.46	358.17	3.34	-57.12
CC(C)CCN1C=CC(NC(=O)C[N@@H+]2CCCC(C(=O)[O-])C2)=N1	REAL300004026091	1	49	0.0	-51.03	374.13	8.92	-42.11
CC(C)CCN1C=CC(NC(=O)C[N@H+]2CCCC(C(=O)[O-])C2)=N1	REAL300004026091	1	49	0.0	-51.83	375.29	8.96	-42.87
CCSC(C)C1=NOC(CN(C)C(=O)C[N@@H+]2CCCC(C(=O)[O-])C2)=N1	REAL300004026211	0	51	0.0	-50.21	404.42	7.56	-42.65
CCSC(C)C1=NOC(CN(C)C(=O)C[N@H+]2CCCC(C(=O)[O-])C2)=N1	REAL300004026211	1	51	0.0	-53.48	410.57	7.54	-45.94
O=C([O-])CCC1=CSC(NC(=O)C2CC[NH+](CC3=CC=CC=C3)CC2)=N1	REAL300004027488	0	49	0.0	-80.05	398.27	10.37	-69.68
O=C([O-])CCC1=CSC(NC(=O)C2CC[NH+](C3CC3)CC2)=N1	REAL300004029116	0	43	0.0	-74.04	346.60	8.01	-66.03
CC1=[NH+]C=C2CCC(C(=O)NC3=NC(CCC(=O)[O-])=CS3)CN21	REAL300004029152	1	41	0.0	-67.51	344.82	7.87	-59.64
O=C([O-])CCC1=CSC(NC(=O)C(C[NH+]2CCCC2)C2=CC=CC=C2)=N1	REAL300004029153	0	49	0.0	-72.31	392.58	9.84	-62.47
CC(C(=O)NC1=NC(CCC(=O)[O-])=CS1)N1CC[NH+](C)CC1	REAL300004029232	1	44	0.0	-74.45	350.45	4.99	-69.46
C[NH+](C)CCOC1=CC=C(CCC(=O)NC2=NC(CCC(=O)[O-])=CS2)C=C1	REAL300004029318	0	52	0.0	-76.13	431.25	9.90	-66.23
CC1(C(=O)NC2=NC(CCC(=O)[O-])=CS2)CC[NH+](CC2=CC=CC=C2)CC1	REAL300004029331	0	52	0.0	-72.80	410.91	10.78	-62.02
O=C([O-])CCC1=CSC(NC(=O)C2=CN3C=[NH+]C=C3C=C2)=N1	REAL300004029389	0	34	0.0	-74.48	307.33	8.66	-65.82
C[NH+](C)CC1(C(=O)NC2=NC(CCC(=O)[O-])=CS2)CCCCC1	REAL300004029422	0	48	0.0	-74.16	361.67	8.69	-65.47
C[N@H+](CCC(=O)NC1=NC(CCC(=O)[O-])=CS1)C1CCCCC1	REAL300004029427	0	48	0.0	-76.51	375.60	8.76	-67.75
C[N@@H+](CCC(=O)NC1=NC(CCC(=O)[O-])=CS1)C1CCCCC1	REAL300004029427	1	48	0.0	-76.56	375.58	8.75	-67.81
O=C([O-])CCC1=CSC(NC(=O)C2=CC=C(NC3=CC=[NH+]C=C3)C=C2)=N1	REAL300004029503	0	42	0.0	-75.22	366.39	7.79	-67.43
O=C([O-])CCC1=CSC(NC(=O)C2CCC([NH+]3CCOCC3)CC2)=N1	REAL300004029528	0	50	0.0	-71.17	382.39	7.29	-63.88
CC1=[NH+]C=CN1CCCC(=O)NC1=NC(CCC(=O)[O-])=CS1	REAL300004029559	1	40	0.0	-71.48	348.16	8.06	-63.42
O=C([O-])CCC1=CSC(NC(=O)CCCC[NH+]2CCOCC2)=N1	REAL300004029560	1	46	0.0	-78.03	375.44	6.75	-71.28
CC[N@H+](CC1=CC=C(C(=O)NC2=NC(CCC(=O)[O-])=CS2)C=C1)C(C)C	REAL300004029562	0	51	0.0	-75.23	400.30	10.09	-65.14
CC[N@@H+](CC1=CC=C(C(=O)NC2=NC(CCC(=O)[O-])=CS2)C=C1)C(C)C	REAL300004029562	1	51	0.0	-75.27	394.67	9.82	-65.45
O=C([O-])CCC1=CSC(NC(=O)C2CC[N@H+](CC3=CC=CC=C3)C2)=N1	REAL300004029596	0	46	0.0	-77.27	380.73	9.54	-67.73
O=C([O-])CCC1=CSC(NC(=O)C2CC[N@@H+](CC3=CC=CC=C3)C2)=N1	REAL300004029596	1	46	0.0	-76.41	380.33	9.53	-66.88
O=C([O-])CCC1=CSC(NC(=O)C2CC[NH+](C3CCSC3)CC2)=N1	REAL300004029597	0	47	0.0	-81.77	376.96	8.78	-72.99
O=C([O-])CCC1=CSC(NC(=O)CC2([NH+]3CCOCC3)CCCC2)=N1	REAL300004029626	1	50	0.0	-75.92	373.92	7.00	-68.92
CCC(C(=O)NC1=NC(CCC(=O)[O-])=CS1)[NH+](CC)CC	REAL300004029630	1	44	0.0	-67.57	343.32	7.45	-60.12
O=C([O-])CCC1=CSC(NC(=O)C2CCC[N@H+](CCC3=CC=CC=C3)C2)=N1	REAL300004029642	0	52	0.0	-73.41	414.57	11.40	-62.01
O=C([O-])CCC1=CSC(NC(=O)C2CCC[N@@H+](CCC3=CC=CC=C3)C2)=N1	REAL300004029642	1	52	0.0	-73.57	414.57	11.41	-62.16
C[NH+](C)CC1=CC=C(C(=O)NC2=NC(CCC(=O)[O-])=CS2)C=N1	REAL300004029667	0	41	0.0	-77.49	351.09	7.17	-70.32
CCC[NH+](CCC)CCCC(=O)NC1=NC(CCC(=O)[O-])=CS1	REAL300004029676	0	50	0.0	-75.50	399.73	9.37	-66.13
CC(C)C1=[NH+]C=CN1CC(=O)NC1=NC(CCC(=O)[O-])=CS1	REAL300004029690	1	40	0.0	-69.00	342.95	7.89	-61.11
O=C([O-])CCC1=CSC(NC(=O)C2=CC=C(C[NH+]3CCCC3)C=C2)=N1	REAL300004029707	0	46	0.0	-78.30	380.12	9.79	-68.51
O=C([O-])CCC1=CSC(NC(=O)C2=CC=CC(C[NH+]3CCCCC3)=C2)=N1	REAL300004029714	0	49	0.0	-75.99	396.87	10.49	-65.50
CCN1CCC([NH+]2CCC(C(=O)NC3=NC(CCC(=O)[O-])=CS3)CC2)CC1	REAL300004029720	0	57	0.0	-76.98	430.95	7.96	-69.02
O=C([O-])CCC1=CSC(NC(=O)C2=CC=C(C[NH+]3CCCCC3)C=C2)=N1	REAL300004029762	0	49	0.0	-78.58	396.86	10.50	-68.08
O=C([O-])CCC1=CSC(NC(=O)C2=NOC(C[NH+]3CCCC3)=C2)=N1	REAL300004029775	1	42	0.0	-80.67	360.57	7.24	-73.43
C[NH+](C)CCC1=CC=C(C(=O)NC2=NC(CCC(=O)[O-])=CS2)C=C1	REAL300004029776	0	45	0.0	-80.04	377.80	9.48	-70.56
C[N@H+](CC(=O)NC1=NC(CCC(=O)[O-])=CS1)CC(C)(C)C	REAL300004029852	1	44	0.0	-74.73	345.02	7.56	-67.17
C[N@@H+](CC(=O)NC1=NC(CCC(=O)[O-])=CS1)CC(C)(C)C	REAL300004029852	1	44	0.0	-74.30	347.32	7.73	-66.57
COCCOCC[N@H+](C)CCC(=O)NC1=NC(CCC(=O)[O-])=CS1	REAL300004029855	0	49	0.0	-76.63	405.31	5.78	-70.85
COCCOCC[N@@H+](C)CCC(=O)NC1=NC(CCC(=O)[O-])=CS1	REAL300004029855	1	49	0.0	-77.50	405.37	5.78	-71.72
C[N@@H+]1CCCC(O)(CC(=O)NC2=NC(CCC(=O)[O-])=CS2)C1	REAL300004029859	0	43	0.0	-71.61	337.84	5.22	-66.39
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CC(C)CN1N=CC(NC(=O)C[N@@H+]2CCCC(C(=O)[O-])C2)=C1C(F)F	REAL300004033208	1	49	0.0	-51.78	375.41	7.73	-44.05
CC(C)CN1N=CC(NC(=O)C[N@H+]2CCCC(C(=O)[O-])C2)=C1C(F)F	REAL300004033208	1	49	0.0	-54.33	377.19	8.19	-46.14
CCSCC1=CC=NC(NC(=O)C[N@@H+]2CCCC(C(=O)[O-])C2)=C1	REAL300004033337	1	46	0.0	-51.87	373.91	9.75	-42.12
CCSCC1=CC=NC(NC(=O)C[N@H+]2CCCC(C(=O)[O-])C2)=C1	REAL300004033337	1	46	0.0	-53.64	368.42	9.78	-43.86
CCC(C)N1N=CC(NC(=O)C[N@@H+]2CCCC(C(=O)[O-])C2)=C1C1CC1	REAL300004033462	1	53	0.0	-51.53	400.84	9.31	-42.22
CCC(C)N1N=CC(NC(=O)C[N@H+]2CCCC(C(=O)[O-])C2)=C1C1CC1	REAL300004033462	1	53	0.0	-52.33	395.86	9.38	-42.95
CC1=C(NC(=O)C[N@@H+]2CCCC(C(=O)[O-])C2)C=NN1CC(C)C	REAL300004033581	1	49	0.0	-49.71	366.61	7.56	-42.15
CC1=C(NC(=O)C[N@H+]2CCCC(C(=O)[O-])C2)C=NN1CC(C)C	REAL300004033581	1	49	0.0	-53.76	367.39	8.01	-45.75
CCC(C)N1N=C(NC(=O)C[N@@H+]2CCCC(C(=O)[O-])C2)C=C1C	REAL300004033844	1	49	0.0	-50.77	372.12	8.70	-42.07
CCC(C)N1N=C(NC(=O)C[N@H+]2CCCC(C(=O)[O-])C2)C=C1C	REAL300004033844	1	49	0.0	-49.76	366.63	8.72	-41.04
CC1=NN(C2=CC=CC=C2)C=C1NC(=O)C[N@@H+]1CCCC(C(=O)[O-])C1	REAL300004034397	1	47	0.0	-52.05	362.63	8.66	-43.39
CC1=NN(C2=CC=CC=C2)C=C1NC(=O)C[N@H+]1CCCC(C(=O)[O-])C1	REAL300004034397	1	47	0.0	-53.27	363.45	9.11	-44.16
CC1=NOC(C2(C)CCN(C(=O)C[N@@H+]3CCCC(C(=O)[O-])C3)CC2)=N1	REAL300004034523	0	51	0.0	-51.55	379.82	6.78	-44.77
CC1=NOC(C2(C)CCN(C(=O)C[N@H+]3CCCC(C(=O)[O-])C3)CC2)=N1	REAL300004034523	1	51	0.0	-53.09	373.55	7.03	-46.06
CCCC1=C(NC(=O)C[N@@H+]2CCCC(C(=O)[O-])C2)C=NN1C1=CC=CC=C1	REAL300004034771	1	53	0.0	-51.21	402.94	9.96	-41.25
CCCC1=C(NC(=O)C[N@H+]2CCCC(C(=O)[O-])C2)C=NN1C1=CC=CC=C1	REAL300004034771	1	53	0.0	-55.16	403.80	10.41	-44.75
CCCC1=C(NC(=O)C[N@@H+]2CCCC(C(=O)[O-])C2)C=NN1C1=CC=CC(F)=C1	REAL300004035016	1	53	0.0	-52.97	408.90	10.04	-42.93
CCCC1=C(NC(=O)C[N@H+]2CCCC(C(=O)[O-])C2)C=NN1C1=CC=CC(F)=C1	REAL300004035016	1	53	0.0	-53.41	409.74	10.49	-42.92
CC(C)C1=NC(C2COCCN2C(=O)C[N@@H+]2CCCC(C(=O)[O-])C2)=NO1	REAL300004035127	0	52	0.0	-52.66	388.25	4.93	-47.73
CC(C)C1=NC(C2COCCN2C(=O)C[N@H+]2CCCC(C(=O)[O-])C2)=NO1	REAL300004035127	1	52	0.0	-50.53	394.12	5.06	-45.47
O=C([O-])C1CCC[N@H+](CC(=O)NCC2=NC(C3=CC=CC=C3)=NO2)C1	REAL300004035245	1	45	0.0	-53.40	367.60	6.07	-47.33
O=C([O-])C1CCC[N@@H+](CC(=O)NCC2=NC(C3=CC=CC=C3)=NO2)C1	REAL300004035245	1	45	0.0	-50.71	361.41	6.05	-44.66
CC(C1CC1)N1C=C(NC(=O)C[N@@H+]2CCCC(C(=O)[O-])C2)C=N1	REAL300004035361	1	47	0.0	-49.69	357.62	7.54	-42.15
CC(C1CC1)N1C=C(NC(=O)C[N@H+]2CCCC(C(=O)[O-])C2)C=N1	REAL300004035361	1	47	0.0	-53.44	356.81	7.89	-45.55
COC1=CC=C(CN2C=CC(NC(=O)C[N@@H+]3CCCC(C(=O)[O-])C3)=N2)C=C1	REAL300004035481	1	51	0.0	-53.59	402.94	9.19	-44.40
COC1=CC=C(CN2C=CC(NC(=O)C[N@H+]3CCCC(C(=O)[O-])C3)=N2)C=C1	REAL300004035481	1	51	0.0	-54.51	404.13	9.22	-45.29
COCC(C)N1C=CC(NC(=O)C[N@@H+]2CCCC(C(=O)[O-])C2)=N1	REAL300004035597	1	47	0.0	-51.49	365.14	6.48	-45.01
COCC(C)N1C=CC(NC(=O)C[N@H+]2CCCC(C(=O)[O-])C2)=N1	REAL300004035597	1	47	0.0	-52.27	366.33	6.51	-45.76
CC1=CC=C(N2C=C(NC(=O)C[N@@H+]3CCCC(C(=O)[O-])C3)C=N2)C(C)=C1	REAL300004035718	1	50	0.0	-50.71	384.46	9.65	-41.06
CC1=CC=C(N2C=C(NC(=O)C[N@H+]3CCCC(C(=O)[O-])C3)C=N2)C(C)=C1	REAL300004035718	1	50	0.0	-53.65	385.31	10.10	-43.55
CC1=CC=C(N2N=CC(NC(=O)C[N@@H+]3CCCC(C(=O)[O-])C3)=C2C(C)C)C=C1	REAL300004035974	1	56	0.0	-50.52	414.37	10.63	-39.89
CC1=CC=C(N2N=CC(NC(=O)C[N@H+]3CCCC(C(=O)[O-])C3)=C2C(C)C)C=C1	REAL300004035974	1	56	0.0	-54.14	415.21	11.08	-43.06
CCC(C)N1N=CC(NC(=O)C[N@@H+]2CCCC(C(=O)[O-])C2)=C1C	REAL300004036215	1	49	0.0	-49.85	364.70	7.33	-42.52
CCC(C)N1N=CC(NC(=O)C[N@H+]2CCCC(C(=O)[O-])C2)=C1C	REAL300004036215	1	49	0.0	-53.81	365.47	7.78	-46.03
CCC1=C(NC(=O)C[N@@H+]2CCCC(C(=O)[O-])C2)C=NN1C1=CC=CC(Cl)=C1	REAL300004036343	1	50	0.0	-50.49	397.79	9.71	-40.78
CCC1=C(NC(=O)C[N@H+]2CCCC(C(=O)[O-])C2)C=NN1C1=CC=CC(Cl)=C1	REAL300004036343	1	50	0.0	-53.38	398.53	10.17	-43.21
CCC1=C(NC(=O)C[N@@H+]2CCCC(C(=O)[O-])C2)C=NN1C1=CC=CC=C1C	REAL300004036441	1	53	0.0	-50.68	399.62	10.15	-40.53
CCC1=C(NC(=O)C[N@H+]2CCCC(C(=O)[O-])C2)C=NN1C1=CC=CC=C1C	REAL300004036441	1	53	0.0	-54.24	400.66	10.59	-43.65
CCC1=C(NC(=O)C[N@@H+]2CCCC(C(=O)[O-])C2)C=NN1C1=CC=CC(C)=C1	REAL300004036546	1	53	0.0	-51.48	402.43	9.85	-41.63
CCC1=C(NC(=O)C[N@H+]2CCCC(C(=O)[O-])C2)C=NN1C1=CC=CC(C)=C1	REAL300004036546	1	53	0.0	-54.88	403.21	10.31	-44.57
CCC1=C(NC(=O)C[N@@H+]2CCCC(C(=O)[O-])C2)C=NN1C(CC)CC	REAL300004036661	1	55	0.0	-49.01	407.07	8.91	-40.10
CCC1=C(NC(=O)C[N@H+]2CCCC(C(=O)[O-])C2)C=NN1C(CC)CC	REAL300004036661	1	55	0.0	-53.01	407.90	9.36	-43.65
CC1=CC(C(F)(F)F)=NN1CCNC(=O)C[N@@H+]1CCCC(C(=O)[O-])C1	REAL300004036863	0	46	0.0	-58.41	374.77	6.86	-51.55
CC1=CC(C(F)(F)F)=NN1CCNC(=O)C[N@H+]1CCCC(C(=O)[O-])C1	REAL300004036863	1	46	0.0	-53.40	372.20	6.39	-47.01
O=C([O-])C1=CN=C(CNC(=O)C2CC[NH+](CC3=CC=CC=C3)CC2)S1	REAL300004038226	0	46	0.0	-72.65	382.91	8.14	-64.51
O=C([O-])C1=CN=C(CNC(=O)C2CCC[N@@H+]2CC2=CC=CC=C2)S1	REAL300004038981	1	43	0.0	-63.02	359.65	7.03	-55.99
O=C([O-])C1=CN=C(CNC(=O)C2CCC[N@H+]2CC2=CC=CC=C2)S1	REAL300004038981	1	43	0.0	-64.14	365.42	7.55	-56.59
O=C([O-])C1=CN=C(CNC(=O)C2CC[NH+](C3CC3)CC2)S1	REAL300004039911	0	40	0.0	-66.91	331.24	5.77	-61.14
CC1=[NH+]C=C2CCC(C(=O)NCC3=NC=C(C(=O)[O-])S3)CN21	REAL300004039942	1	38	0.0	-61.35	329.44	5.64	-55.71
O=C([O-])C1=CN=C(CNC(=O)C(C[NH+]2CCCC2)C2=CC=CC=C2)S1	REAL300004039943	0	46	0.0	-66.12	382.57	8.05	-58.07
CC1=NC(C[NH+]2CCC(C(=O)NCC3=NC=C(C(=O)[O-])S3)CC2)=CS1	REAL300004040017	1	45	0.0	-71.06	390.34	5.90	-65.16
CC(C(=O)NCC1=NC=C(C(=O)[O-])S1)N1CC[NH+](C)CC1	REAL300004040018	1	41	0.0	-68.34	335.07	2.75	-65.59
C[NH+](C)CCOC1=CC=C(CCC(=O)NCC2=NC=C(C(=O)[O-])S2)C=C1	REAL300004040104	0	49	0.0	-71.27	415.86	7.67	-63.60
C[N@H+](CC1=CC=CC=C1)CC1=CC=CC(C(=O)NCC2=NC=C(C(=O)[O-])S2)=C1	REAL300004040116	0	49	0.0	-75.23	416.67	9.98	-65.25
C[N@@H+](CC1=CC=CC=C1)CC1=CC=CC(C(=O)NCC2=NC=C(C(=O)[O-])S2)=C1	REAL300004040116	1	49	0.0	-75.24	416.62	9.98	-65.26
CC1(C(=O)NCC2=NC=C(C(=O)[O-])S2)CC[NH+](CC2=CC=CC=C2)CC1	REAL300004040118	0	49	0.0	-65.53	395.53	8.56	-56.97
O=C([O-])C1=CN=C(CNC(=O)C2=CN3C=[NH+]C=C3C=C2)S1	REAL300004040177	0	31	0.0	-68.19	291.97	6.40	-61.79
C[NH+](C)CC1(C(=O)NCC2=NC=C(C(=O)[O-])S2)CCCCC1	REAL300004040207	0	45	0.0	-67.27	346.29	6.58	-60.69
C[N@H+](CCC(=O)NCC1=NC=C(C(=O)[O-])S1)C1CCCCC1	REAL300004040211	0	45	0.0	-68.34	360.22	6.51	-61.83
C[N@@H+](CCC(=O)NCC1=NC=C(C(=O)[O-])S1)C1CCCCC1	REAL300004040211	1	45	0.0	-68.35	360.22	6.49	-61.86
O=C([O-])C1=CN=C(CNC(=O)C2=CC=C(NC3=CC=[NH+]C=C3)C=C2)S1	REAL300004040291	0	39	0.0	-71.17	351.05	5.53	-65.64
C[NH+](C)CCN1N=CC(C(=O)NCC2=NC=C(C(=O)[O-])S2)=C1C1=CC=CC=C1	REAL300004040296	0	49	0.0	-74.92	415.09	7.66	-67.26
O=C([O-])C1=CN=C(CNC(=O)C2CCCC[N@@H+]2C2CCCC2)S1	REAL300004040320	0	46	0.0	-60.43	359.75	6.71	-53.72
O=C([O-])C1=CN=C(CNC(=O)C2CCCC[N@H+]2C2CCCC2)S1	REAL300004040320	1	46	0.0	-60.15	359.36	6.72	-53.43
O=C([O-])C1=CN=C(CNC(=O)C2CCC([NH+]3CCOCC3)CC2)S1	REAL300004040321	0	47	0.0	-71.22	373.54	5.19	-66.03
CC1=[NH+]C=CN1CCCC(=O)NCC1=NC=C(C(=O)[O-])S1	REAL300004040353	1	37	0.0	-65.04	332.77	5.81	-59.23
O=C([O-])C1=CN=C(CNC(=O)CCCC[NH+]2CCOCC2)S1	REAL300004040354	1	43	0.0	-71.44	360.07	4.51	-66.93
CC[N@H+](CC1=CC=C(C(=O)NCC2=NC=C(C(=O)[O-])S2)C=C1)C(C)C	REAL300004040356	0	48	0.0	-71.55	379.85	7.78	-63.77
CC[N@@H+](CC1=CC=C(C(=O)NCC2=NC=C(C(=O)[O-])S2)C=C1)C(C)C	REAL300004040356	1	48	0.0	-69.60	379.30	7.58	-62.02
O=C([O-])C1=CN=C(CNC(=O)C2CC[N@H+](CC3=CC=CC=C3)C2)S1	REAL300004040380	0	43	0.0	-69.10	366.38	7.39	-61.71
O=C([O-])C1=CN=C(CNC(=O)C2CC[N@@H+](CC3=CC=CC=C3)C2)S1	REAL300004040380	1	43	0.0	-68.68	367.55	7.39	-61.29
O=C([O-])C1=CN=C(CNC(=O)C2CC[NH+](C3CCSC3)CC2)S1	REAL300004040381	0	44	0.0	-74.19	361.20	6.48	-67.71
C[NH+]1CCN(C(C(=O)NCC2=NC=C(C(=O)[O-])S2)C2=CC=CC=C2)CC1	REAL300004040409	1	48	0.0	-67.44	395.21	6.20	-61.24
O=C([O-])C1=CN=C(CNC(=O)CC2([NH+]3CCOCC3)CCCC2)S1	REAL300004040410	0	47	0.0	-68.53	354.73	4.58	-63.95
CC(C(=O)NCC1=NC=C(C(=O)[O-])S1)[N@H+](C)CC1=CC=CC=C1	REAL300004040415	0	42	0.0	-66.47	356.55	6.90	-59.57
CC(C(=O)NCC1=NC=C(C(=O)[O-])S1)[N@@H+](C)CC1=CC=CC=C1	REAL300004040415	1	42	0.0	-65.56	356.69	6.92	-58.64
O=C([O-])C1=CN=C(CNC(=O)C2CCC[N@H+](CCC3=CC=CC=C3)C2)S1	REAL300004040426	0	49	0.0	-71.32	405.48	8.95	-62.37
O=C([O-])C1=CN=C(CNC(=O)C2CCC[N@@H+](CCC3=CC=CC=C3)C2)S1	REAL300004040426	1	49	0.0	-65.36	399.21	9.16	-56.20
C[NH+](C)CC1=CC=C(C(=O)NCC2=NC=C(C(=O)[O-])S2)C=N1	REAL300004040454	0	38	0.0	-71.91	335.77	4.92	-66.99
CCC[NH+](CCC)CCCC(=O)NCC1=NC=C(C(=O)[O-])S1	REAL300004040465	0	47	0.0	-68.56	379.89	6.84	-61.72
CC[N@H+](C)C(C(=O)NCC1=NC=C(C(=O)[O-])S1)C1=CC=CC=C1	REAL300004040467	0	42	0.0	-61.69	354.32	7.07	-54.62
CC[N@@H+](C)C(C(=O)NCC1=NC=C(C(=O)[O-])S1)C1=CC=CC=C1	REAL300004040467	1	42	0.0	-62.01	354.29	7.05	-54.96
CC[NH+](CC)C(C(=O)NCC1=NC=C(C(=O)[O-])S1)C1=CC=CC=C1	REAL300004040472	0	45	0.0	-62.47	360.51	7.24	-55.23
CC(C)C1=[NH+]C=CN1CC(=O)NCC1=NC=C(C(=O)[O-])S1	REAL300004040479	1	37	0.0	-61.77	327.56	5.64	-56.13
C[NH+](C)C(C(=O)NCC1=NC=C(C(=O)[O-])S1)C1=CC=C(Cl)C=C1	REAL300004040481	1	39	0.0	-67.41	353.26	6.91	-60.50
O=C([O-])C1=CN=C(CNC(=O)C2=CC=C(C[NH+]3CCCC3)C=C2)S1	REAL300004040495	0	43	0.0	-72.41	364.77	7.55	-64.86
O=C([O-])C1=CN=C(CNC(=O)C2=CC=CC(C[NH+]3CCCCC3)=C2)S1	REAL300004040502	0	46	0.0	-70.17	381.52	8.25	-61.92
CCN1CCC([NH+]2CCC(C(=O)NCC3=NC=C(C(=O)[O-])S3)CC2)CC1	REAL300004040509	0	54	0.0	-69.40	412.70	5.63	-63.77
CC1C[NH+](CC2=CC=C(C(=O)NCC3=NC=C(C(=O)[O-])S3)C=C2)CC(C)O1	REAL300004040516	1	50	0.0	-75.78	414.84	7.28	-68.50
O=C([O-])C1=CN=C(CNC(=O)CC2C[N@H+](CC3=CC=CC=C3)CCO2)S1	REAL300004040527	1	47	0.0	-76.08	389.36	7.39	-68.69
O=C([O-])C1=CN=C(CNC(=O)CC2C[N@@H+](CC3=CC=CC=C3)CCO2)S1	REAL300004040527	1	47	0.0	-74.65	396.14	7.44	-67.21
O=C([O-])C1=CN=C(CNC(=O)C2CCCC[N@@H+]2CC2=CC=CC=C2)S1	REAL300004040543	1	46	0.0	-62.24	380.47	8.06	-54.18
O=C([O-])C1=CN=C(CNC(=O)C2CCCC[N@H+]2CC2=CC=CC=C2)S1	REAL300004040543	1	46	0.0	-63.47	371.00	7.89	-55.58
CC1=C(C(=O)NCC2=NC=C(C(=O)[O-])S2)C=NN1C1=CC=[NH+]C=C1	REAL300004040545	1	37	0.0	-76.05	335.98	4.76	-71.29
O=C([O-])C1=CN=C(CNC(=O)C2=CC=C(C[NH+]3CCCCC3)C=C2)S1	REAL300004040553	0	46	0.0	-72.78	381.21	8.21	-64.57
O=C([O-])C1=CN=C(CNC(=O)C2=NOC(C[NH+]3CCCC3)=C2)S1	REAL300004040565	1	39	0.0	-75.08	345.22	5.00	-70.08
C[NH+](C)CCC1=CC=C(C(=O)NCC2=NC=C(C(=O)[O-])S2)C=C1	REAL300004040566	0	42	0.0	-74.83	362.45	7.25	-67.58
CNC1=[NH+]C(C)=CC=C1C(=O)NCC1=NC=C(C(=O)[O-])S1	REAL300004040577	1	35	0.0	-58.95	311.11	3.97	-54.98
O=C([O-])C1=CN=C(CNC(=O)C2C[N@H+](CC3=CC=CC=C3)CCO2)S1	REAL300004040578	1	44	0.0	-72.21	375.93	6.93	-65.28
O=C([O-])C1=CN=C(CNC(=O)C2C[N@@H+](CC3=CC=CC=C3)CCO2)S1	REAL300004040578	1	44	0.0	-68.73	368.86	6.78	-61.95
CC(C(=O)NCC1=NC=C(C(=O)[O-])S1)[NH+]1CCC(CC2=CC=CC=C2)CC1	REAL300004040592	0	52	0.0	-64.82	420.04	9.37	-55.45
C[N@H+](CCC1=CC=CC=C1)CC(=O)NCC1=NC=C(C(=O)[O-])S1	REAL300004040640	0	42	0.0	-70.47	360.94	7.35	-63.12
C[N@@H+](CCC1=CC=CC=C1)CC(=O)NCC1=NC=C(C(=O)[O-])S1	REAL300004040640	1	42	0.0	-70.48	360.94	7.35	-63.13
COCCOCC[N@H+](C)CCC(=O)NCC1=NC=C(C(=O)[O-])S1	REAL300004040641	0	46	0.0	-68.88	389.97	3.53	-65.35
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CC(C)C1=[NH+]C=CN1CCC(=O)NCC1=NC=C(C(=O)[O-])S1	REAL300004041114	1	40	0.0	-61.48	347.24	6.07	-55.41
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CC(C(=O)NCC1=NC=C(C(=O)[O-])S1)[NH+]1CCCCCC1	REAL300004041149	0	42	0.0	-64.03	326.30	5.59	-58.44
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CC[NH+](CC)CC1=CC=C(C(=O)NCC2=NC=C(C(=O)[O-])S2)O1	REAL300004041242	0	42	0.0	-67.52	361.67	6.08	-61.44
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CC1=CC=C(N2CCC(C(=O)NCC3=NC=C(C(=O)[O-])S3)CC2)[NH+]=C1	REAL300004041245	1	45	0.0	-64.49	375.85	5.97	-58.52
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CC(C)(C)[N@@H+]1C[C@H](C(=O)NCC2=NC=C(C(=O)[O-])S2)[C@@H](C(F)(F)F)C1	REAL300004041387	0	45	0.0	-68.28	375.81	6.10	-62.18
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CCC[N@@H+]1CCCC(C(=O)NCC2=NC=C(C(=O)[O-])S2)C1	REAL300004041531	0	42	0.0	-66.34	345.55	5.92	-60.42
CCC[N@H+]1CCCC(C(=O)NCC2=NC=C(C(=O)[O-])S2)C1	REAL300004041531	1	42	0.0	-66.51	345.55	5.91	-60.60
CC(C)C[N@@H+]1CCCC1C(=O)NCC1=NC=C(C(=O)[O-])S1	REAL300004041564	0	42	0.0	-62.84	340.77	5.56	-57.28
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CC(C)[N@@H+]1CCCC(C(=O)NCC2=NC=C(C(=O)[O-])S2)C1	REAL300004041791	0	42	0.0	-64.47	340.72	5.69	-58.78
CC(C)[N@H+]1CCCC(C(=O)NCC2=NC=C(C(=O)[O-])S2)C1	REAL300004041791	1	42	0.0	-64.63	340.71	5.69	-58.94
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CC1=C(C)[NH+]=C(CCC(=O)NCC2=NC=C(C(=O)[O-])S2)N1	REAL300004041818	1	37	0.0	-62.29	332.04	4.20	-58.09
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C[N@@H+]1CCCC(C(C)(C)C(=O)NCC2=NC=C(C(=O)[O-])S2)C1	REAL300004042522	0	45	0.0	-69.84	351.81	6.03	-63.81
C[N@H+]1CCCC(C(C)(C)C(=O)NCC2=NC=C(C(=O)[O-])S2)C1	REAL300004042522	1	45	0.0	-69.84	351.81	6.03	-63.81
O=C([O-])C1=CN=C(CNC(=O)C23CC(C2)CN3C2CC2)S1	REAL300004042525	0	38	0.0	-61.29	318.75	5.52	-55.77
O=C([O-])C1=CN=C(CNC(=O)C23CC(C2)C[N@@H+]3C2CC2)S1	REAL300004042525	1	38	0.0	-61.60	318.93	6.20	-55.40
O=C([O-])C1=CN=C(CNC(=O)C23CC(C2)C[N@H+]3C2CC2)S1	REAL300004042525	1	38	0.0	-61.60	318.93	6.20	-55.40
CC(C)(CNC(=O)C1CC[NH+](CC2=CC=CC=C2)CC1)CC(=O)[O-]	REAL300004043795	0	52	0.0	-72.84	385.06	9.91	-62.93
CC(C)(CNC(=O)C1CCC[N@@H+]1CC1=CC=CC=C1)CC(=O)[O-]	REAL300004044556	0	49	0.0	-61.01	361.82	8.79	-52.22
CC(C)(CNC(=O)C1CCC[N@H+]1CC1=CC=CC=C1)CC(=O)[O-]	REAL300004044556	1	49	0.0	-62.50	367.86	9.33	-53.17
CC(C)(CNC(=O)C(C[NH+]1CCCC1)C1=CC=CC=C1)CC(=O)[O-]	REAL300004045346	0	52	0.0	-62.97	379.62	9.35	-53.62
CC1=NC(C[NH+]2CCC(C(=O)NCC(C)(C)CC(=O)[O-])CC2)=CS1	REAL300004045407	1	51	0.0	-72.04	392.52	7.67	-64.37
C[NH+](C)CCOC1=CC=C(CCC(=O)NCC(C)(C)CC(=O)[O-])C=C1	REAL300004045463	0	55	0.0	-71.60	418.04	9.43	-62.17
C[N@H+](CC1=CC=CC=C1)CC1=CC=CC(C(=O)NCC(C)(C)CC(=O)[O-])=C1	REAL300004045476	0	55	0.0	-74.40	418.84	11.74	-62.66
C[N@@H+](CC1=CC=CC=C1)CC1=CC=CC(C(=O)NCC(C)(C)CC(=O)[O-])=C1	REAL300004045476	1	55	0.0	-73.84	418.85	11.75	-62.09
CC(C)(CNC(=O)C1(C)CC[NH+](CC2=CC=CC=C2)CC1)CC(=O)[O-]	REAL300004045477	0	55	0.0	-64.64	397.72	10.33	-54.31
CC(C)(CNC(=O)C1(C(F)(F)F)CC[N@H+](CC2=CC=CC=C2)C1)CC(=O)[O-]	REAL300004045515	0	52	0.0	-66.00	399.41	10.04	-55.96
CC(C)(CNC(=O)C1(C(F)(F)F)CC[N@@H+](CC2=CC=CC=C2)C1)CC(=O)[O-]	REAL300004045515	1	52	0.0	-66.30	400.44	10.21	-56.09
CC(C)(CNC(=O)C1CCCC[N@@H+]1CC1=CC=C(F)C=C1)CC(=O)[O-]	REAL300004045570	1	52	0.0	-65.98	379.63	9.73	-56.25
CC(C)(CNC(=O)C1CCCC[N@H+]1CC1=CC=C(F)C=C1)CC(=O)[O-]	REAL300004045570	1	52	0.0	-65.03	389.02	9.88	-55.15
CC(C)(CNC(=O)C1CCC[N@@H+]1CC1=CC=C(F)C=C1)CC(=O)[O-]	REAL300004045571	1	49	0.0	-67.82	375.34	9.43	-58.39
CC(C)(CNC(=O)C1CCC[N@H+]1CC1=CC=C(F)C=C1)CC(=O)[O-]	REAL300004045571	1	49	0.0	-64.85	368.19	8.85	-56.00
CC(C)(CNC(=O)C1=CC=C(NC2=CC=[NH+]C=C2)C=C1)CC(=O)[O-]	REAL300004045617	0	45	0.0	-71.35	353.14	7.29	-64.06
C[NH+](C)CCN1N=CC(C(=O)NCC(C)(C)CC(=O)[O-])=C1C1=CC=CC=C1	REAL300004045622	0	55	0.0	-74.97	417.26	9.43	-65.54
CC(C)(CNC(=O)C1CCCC[N@@H+]1C1CCCC1)CC(=O)[O-]	REAL300004045646	0	52	0.0	-58.35	360.86	8.44	-49.91
CC(C)(CNC(=O)C1CCCC[N@H+]1C1CCCC1)CC(=O)[O-]	REAL300004045646	1	52	0.0	-59.58	356.63	8.61	-50.97
CC(C)(CNC(=O)C1CCC([NH+]2CCOCC2)CC1)CC(=O)[O-]	REAL300004045647	0	53	0.0	-63.00	369.17	6.79	-56.21
CC(C)(CNC(=O)CCCC[NH+]1CCOCC1)CC(=O)[O-]	REAL300004045670	1	49	0.0	-71.15	362.25	6.27	-64.88
CC[N@H+](CC1=CC=C(C(=O)NCC(C)(C)CC(=O)[O-])C=C1)C(C)C	REAL300004045671	0	54	0.0	-70.75	390.67	9.77	-60.98
CC[N@@H+](CC1=CC=C(C(=O)NCC(C)(C)CC(=O)[O-])C=C1)C(C)C	REAL300004045671	1	54	0.0	-70.83	381.48	9.34	-61.49
CC(C)(CNC(=O)C1CC[N@H+](CC2=CC=CC=C2)C1)CC(=O)[O-]	REAL300004045692	0	49	0.0	-67.93	368.55	9.15	-58.78
CC(C)(CNC(=O)C1CC[N@@H+](CC2=CC=CC=C2)C1)CC(=O)[O-]	REAL300004045692	1	49	0.0	-67.25	368.99	9.17	-58.08
CC(C)(CNC(=O)C1CC[NH+](C2CCSC2)CC1)CC(=O)[O-]	REAL300004045693	0	50	0.0	-75.12	367.78	8.57	-66.55
C[NH+]1CCN(C(C(=O)NCC(C)(C)CC(=O)[O-])C2=CC=CC=C2)CC1	REAL300004045714	1	54	0.0	-65.51	397.39	7.97	-57.54
CC(C)(CNC(=O)CC1([NH+]2CCOCC2)CCCC1)CC(=O)[O-]	REAL300004045715	0	53	0.0	-67.47	361.30	6.57	-60.90
CC(C(=O)NCC(C)(C)CC(=O)[O-])[N@H+](C)CC1=CC=CC=C1	REAL300004045718	0	48	0.0	-64.89	358.97	8.64	-56.25
CC(C(=O)NCC(C)(C)CC(=O)[O-])[N@@H+](C)CC1=CC=CC=C1	REAL300004045718	1	48	0.0	-64.92	358.76	8.65	-56.27
CC(C)(CNC(=O)C1CCC[N@H+](CCC2=CC=CC=C2)C1)CC(=O)[O-]	REAL300004045726	0	55	0.0	-62.87	401.36	10.94	-51.93
CC(C)(CNC(=O)C1CCC[N@@H+](CCC2=CC=CC=C2)C1)CC(=O)[O-]	REAL300004045726	1	55	0.0	-62.85	401.38	10.94	-51.91
CCC[NH+](CCC)CCCC(=O)NCC(C)(C)CC(=O)[O-]	REAL300004045763	0	53	0.0	-67.49	386.54	8.89	-58.60
CC(C)(CNC(=O)C(C1=CC=CC=C1)[NH+]1CCC(O)CC1)CC(=O)[O-]	REAL300004045764	1	53	0.0	-62.32	392.08	6.62	-55.70
CC[N@H+](C)C(C(=O)NCC(C)(C)CC(=O)[O-])C1=CC=CC=C1	REAL300004045765	0	48	0.0	-61.84	351.33	8.62	-53.22
CC[N@@H+](C)C(C(=O)NCC(C)(C)CC(=O)[O-])C1=CC=CC=C1	REAL300004045765	1	48	0.0	-59.97	356.50	8.82	-51.15
CC[NH+](CC)C(C(=O)NCC(C)(C)CC(=O)[O-])C1=CC=CC=C1	REAL300004045769	0	51	0.0	-60.67	365.66	8.94	-51.73
C[NH+](C)C(C(=O)NCC(C)(C)CC(=O)[O-])C1=CC=C(Cl)C=C1	REAL300004045772	1	45	0.0	-65.04	355.43	8.68	-56.36
CC(C)(CNC(=O)C1=CC=C(C[NH+]2CCCC2)C=C1)CC(=O)[O-]	REAL300004045786	0	49	0.0	-73.54	366.07	9.24	-64.30
CC(C)(CNC(=O)C1=CC=CC(C[NH+]2CCCCC2)=C1)CC(=O)[O-]	REAL300004045793	0	52	0.0	-69.33	383.70	10.01	-59.32
CCN1CCC([NH+]2CCC(C(=O)NCC(C)(C)CC(=O)[O-])CC2)CC1	REAL300004045799	0	60	0.0	-69.43	414.90	7.39	-62.04
CC1C[NH+](CC2=CC=C(C(=O)NCC(C)(C)CC(=O)[O-])C=C2)CC(C)O1	REAL300004045805	1	56	0.0	-76.68	416.98	9.04	-67.64
CC(C)(CNC(=O)CC1C[N@H+](CC2=CC=CC=C2)CCO1)CC(=O)[O-]	REAL300004045816	1	53	0.0	-76.53	391.53	9.16	-67.37
CC(C)(CNC(=O)CC1C[N@@H+](CC2=CC=CC=C2)CCO1)CC(=O)[O-]	REAL300004045816	1	53	0.0	-76.55	391.60	9.16	-67.39
CC(C)(CNC(=O)C1CCCC[N@@H+]1CC1=CC=CC=C1)CC(=O)[O-]	REAL300004045830	0	52	0.0	-60.83	382.67	9.82	-51.01
CC(C)(CNC(=O)C1CCCC[N@H+]1CC1=CC=CC=C1)CC(=O)[O-]	REAL300004045830	1	52	0.0	-60.82	382.61	9.82	-51.00
CC1=C(C(=O)NCC(C)(C)CC(=O)[O-])C=NN1C1=CC=[NH+]C=C1	REAL300004045832	1	43	0.0	-75.27	338.15	6.53	-68.74
CC(C)(CNC(=O)C1=CC=C(C[NH+]2CCCCC2)C=C1)CC(=O)[O-]	REAL300004045840	0	52	0.0	-74.06	383.39	9.97	-64.09
CC(C)(CNC(=O)C1=NOC(C[NH+]2CCCC2)=C1)CC(=O)[O-]	REAL300004045851	1	45	0.0	-73.51	347.39	6.76	-66.75
C[NH+](C)CCC1=CC=C(C(=O)NCC(C)(C)CC(=O)[O-])C=C1	REAL300004045852	0	48	0.0	-76.10	364.63	9.00	-67.10
CC(C)(CNC(=O)C1C[N@H+](CC2=CC=CC=C2)CCO1)CC(=O)[O-]	REAL300004045859	1	50	0.0	-69.24	370.94	8.54	-60.70
CC(C)(CNC(=O)C1C[N@@H+](CC2=CC=CC=C2)CCO1)CC(=O)[O-]	REAL300004045859	1	50	0.0	-69.30	370.99	8.53	-60.77
CC1CCCC[N@@H+]1CCOC1=CC=CC=C1C(=O)NCC(C)(C)CC(=O)[O-]	REAL300004045864	0	59	0.0	-62.80	428.17	11.50	-51.30
CC1CCCC[N@H+]1CCOC1=CC=CC=C1C(=O)NCC(C)(C)CC(=O)[O-]	REAL300004045864	1	59	0.0	-61.37	420.99	11.23	-50.14
CC(C(=O)NCC(C)(C)CC(=O)[O-])[NH+]1CCC(CC2=CC=CC=C2)CC1	REAL300004045872	0	58	0.0	-62.93	422.24	11.14	-51.79
C[N@H+](CCC1=CC=CC=C1)CC(=O)NCC(C)(C)CC(=O)[O-]	REAL300004045903	0	48	0.0	-68.24	363.12	9.11	-59.13
C[N@@H+](CCC1=CC=CC=C1)CC(=O)NCC(C)(C)CC(=O)[O-]	REAL300004045903	1	48	0.0	-68.23	363.12	9.11	-59.12
COCCOCC[N@H+](C)CCC(=O)NCC(C)(C)CC(=O)[O-]	REAL300004045904	0	52	0.0	-67.69	392.11	5.29	-62.40
COCCOCC[N@@H+](C)CCC(=O)NCC(C)(C)CC(=O)[O-]	REAL300004045904	1	52	0.0	-68.67	392.16	5.30	-63.37
CC(C)(CNC(=O)CCC[NH+]1CCN(C2=CC=CC=C2)CC1)CC(=O)[O-]	REAL300004045913	0	57	0.0	-72.45	418.28	8.82	-63.63
CC(C)(CNC(=O)C1CCCC[N@@H+]1CC1=CC=NC=C1)CC(=O)[O-]	REAL300004045914	1	51	0.0	-66.13	368.21	7.93	-58.20
CC(C)(CNC(=O)C1CCCC[N@H+]1CC1=CC=NC=C1)CC(=O)[O-]	REAL300004045914	1	51	0.0	-66.14	368.19	7.92	-58.22
CC(C)[NH+]1CCN(CCC(=O)NCC(C)(C)CC(=O)[O-])CC1	REAL300004045944	0	53	0.0	-66.42	379.33	5.85	-60.57
CC(C)N1CC[NH+](CCC(=O)NCC(C)(C)CC(=O)[O-])CC1	REAL300004045944	1	53	0.0	-67.45	375.65	5.65	-61.80
CC(C)[NH+]1CCN(CCCC(=O)NCC(C)(C)CC(=O)[O-])CC1	REAL300004045945	0	56	0.0	-65.79	400.83	6.65	-59.14
CC(C)N1CC[NH+](CCCC(=O)NCC(C)(C)CC(=O)[O-])CC1	REAL300004045945	1	56	0.0	-68.35	397.14	6.44	-61.91
CC1=CC=CC(N2CC[NH+](CCC(=O)NCC(C)(C)CC(=O)[O-])CC2)=C1	REAL300004045950	0	57	0.0	-71.72	418.18	8.68	-63.04
CC(C)(CNC(=O)CC[NH+]1CCN(C2=CC=CC=C2)CC1)CC(=O)[O-]	REAL300004045951	0	54	0.0	-71.77	396.78	8.01	-63.76
CC(C)(CNC(=O)C1CCC[N@H+](CC2=CC=CN=C2)C1)CC(=O)[O-]	REAL300004045955	0	51	0.0	-70.33	380.06	8.11	-62.22
CC(C)(CNC(=O)C1CCC[N@@H+](CC2=CC=CN=C2)C1)CC(=O)[O-]	REAL300004045955	1	51	0.0	-70.35	379.99	8.11	-62.24
CC(C(=O)NCC(C)(C)CC(=O)[O-])[N@@H+]1CCC2=CC=CC=C2C1	REAL300004045959	1	49	0.0	-63.93	362.48	9.03	-54.90
CC(C(=O)NCC(C)(C)CC(=O)[O-])[N@H+]1CCC2=CC=CC=C2C1	REAL300004045959	1	49	0.0	-63.30	359.44	9.17	-54.13
CC(C)(CNC(=O)CC1CC[N@H+](CC2=CC=CC=C2)C1)CC(=O)[O-]	REAL300004045986	0	52	0.0	-71.69	389.02	9.90	-61.79
CC(C)(CNC(=O)CC1CC[N@@H+](CC2=CC=CC=C2)C1)CC(=O)[O-]	REAL300004045986	1	52	0.0	-71.63	389.44	9.91	-61.72
CC(C)(CNC(=O)C1CCC[N@H+](CC2=CC=CC(F)=C2)C1)CC(=O)[O-]	REAL300004046011	0	52	0.0	-70.34	391.53	9.94	-60.40
CC(C)(CNC(=O)C1CCC[N@@H+](CC2=CC=CC(F)=C2)C1)CC(=O)[O-]	REAL300004046011	1	52	0.0	-65.50	385.23	10.13	-55.37
CC(C)(CNC(=O)C1CCC[N@@H+]1CC1=CC=CC=N1)CC(=O)[O-]	REAL300004046012	1	48	0.0	-58.48	363.37	7.82	-50.66
CC(C)(CNC(=O)C1CCC[N@H+]1CC1=CC=CC=N1)CC(=O)[O-]	REAL300004046012	1	48	0.0	-60.23	357.65	6.97	-53.26
CC(C)(CNC(=O)CC[NH+]1CCN(C2=CC=CC=N2)CC1)CC(=O)[O-]	REAL300004046014	0	53	0.0	-71.52	394.51	7.43	-64.09
CN1C=CN=C1C[NH+]1CCC(C(=O)NCC(C)(C)CC(=O)[O-])CC1	REAL300004046046	1	52	0.0	-74.02	385.77	8.24	-65.78
CC(C)(CNC(=O)C1CC[N@@H+](C2CCCCC2)C1)CC(=O)[O-]	REAL300004046047	0	52	0.0	-65.47	368.65	8.54	-56.93
CC(C)(CNC(=O)C1CC[N@H+](C2CCCCC2)C1)CC(=O)[O-]	REAL300004046047	1	52	0.0	-65.56	368.62	8.56	-57.00
CC(C)(CNC(=O)C1C[N@H+](CC2=CC=CC=C2)CC12CCOC2)CC(=O)[O-]	REAL300004046063	0	57	0.0	-70.19	415.99	9.10	-61.09
CC(C)(CNC(=O)C1C[N@@H+](CC2=CC=CC=C2)CC12CCOC2)CC(=O)[O-]	REAL300004046063	1	57	0.0	-74.33	418.33	8.70	-65.63
CC(C)(CNC(=O)C(C)(C)C[NH+]1CCOCC1)CC(=O)[O-]	REAL300004046067	0	49	0.0	-63.44	344.78	5.77	-57.67
CC(C)[N@@H+]1CCC(C(=O)NCC(C)(C)CC(=O)[O-])C(C2=CN(C)N=C2)C1	REAL300004046071	0	58	0.0	-68.46	411.88	8.33	-60.13
CC(C)[N@H+]1CCC(C(=O)NCC(C)(C)CC(=O)[O-])C(C2=CN(C)N=C2)C1	REAL300004046071	1	58	0.0	-68.48	406.72	7.92	-60.56
CN1C=C(C2C[N@H+](C)CCC2C(=O)NCC(C)(C)CC(=O)[O-])C=N1	REAL300004046072	0	52	0.0	-76.86	380.38	7.05	-69.81
CN1C=C(C2C[N@@H+](C)CCC2C(=O)NCC(C)(C)CC(=O)[O-])C=N1	REAL300004046072	1	52	0.0	-76.92	380.37	7.05	-69.87
C[NH+]1CCN(CC2=CC=CC(C(=O)NCC(C)(C)CC(=O)[O-])=C2)CC1	REAL300004046077	0	54	0.0	-68.12	400.82	7.58	-60.54
C[NH+]1CCN(CC2=CC=C(C(=O)NCC(C)(C)CC(=O)[O-])C=C2)CC1	REAL300004046078	0	54	0.0	-71.47	399.87	7.40	-64.07
CN1CC[NH+](CC2=CC=C(C(=O)NCC(C)(C)CC(=O)[O-])C=C2)CC1	REAL300004046078	1	54	0.0	-74.76	400.21	7.46	-67.30
CC[NH+](CC)CCOC1=CC=C(C(=O)NCC(C)(C)CC(=O)[O-])C=C1	REAL300004046079	0	55	0.0	-71.35	403.31	9.01	-62.34
CC(C)(CNC(=O)C1=CC=C(C[NH+]2CCC(CO)CC2)C=C1)CC(=O)[O-]	REAL300004046154	0	56	0.0	-76.65	415.37	7.32	-69.33
CC(C)(CNC(=O)C1CCC[N@H+](CC2=CC=CC=C2)C1)CC(=O)[O-]	REAL300004046156	0	52	0.0	-63.42	378.88	10.07	-53.35
CC(C)(CNC(=O)C1CCC[N@@H+](CC2=CC=CC=C2)C1)CC(=O)[O-]	REAL300004046156	1	52	0.0	-66.25	385.08	9.87	-56.38
CC(C)(CNC(=O)C1(O)CC[N@H+](CC2=CC=CC=C2)C1)CC(=O)[O-]	REAL300004046211	0	50	0.0	-65.20	377.36	6.09	-59.11
CC(C)(CNC(=O)C1(O)CC[N@@H+](CC2=CC=CC=C2)C1)CC(=O)[O-]	REAL300004046211	1	50	0.0	-65.16	377.18	6.11	-59.05
C[NH+](C)CC1=C(C(=O)NCC(C)(C)CC(=O)[O-])OC2=CC=CC=C21	REAL300004046215	0	48	0.0	-62.18	363.24	8.50	-53.68
CC[NH+](CC)C(C(=O)NCC(C)(C)CC(=O)[O-])C1=CC=CC(C(F)(F)F)=C1	REAL300004046217	0	54	0.0	-64.53	401.40	10.01	-54.52
CC(C)C(C(=O)NCC(C)(C)CC(=O)[O-])[NH+]1CC(C)OC(C)C1	REAL300004046242	1	55	0.0	-61.15	388.87	7.81	-53.34
C[N@@H+]1CCC2=C(C1)C1=CC(C(=O)NCC(C)(C)CC(=O)[O-])=CC=C1N2	REAL300004046265	1	50	0.0	-75.33	376.93	8.60	-66.73
C[N@H+]1CCC2=C(C1)C1=CC(C(=O)NCC(C)(C)CC(=O)[O-])=CC=C1N2	REAL300004046265	1	50	0.0	-75.19	377.14	8.56	-66.63
CC[NH+](CC)CC1=CC=C(C(=O)NCC(C)(C)CC(=O)[O-])O1	REAL300004046315	0	48	0.0	-68.55	363.85	7.86	-60.69
CC1=CC=C(N2CCC(C(=O)NCC(C)(C)CC(=O)[O-])CC2)[NH+]=C1	REAL300004046317	1	51	0.0	-65.25	378.02	7.76	-57.49
CC(C)[NH+]1CCN(C2=CC=C(C(=O)NCC(C)(C)CC(=O)[O-])C=C2)CC1	REAL300004046320	0	57	0.0	-73.00	410.15	8.52	-64.48
CC(C)(CNC(=O)C1=CN(C2=CC=[NH+]C=C2)N=C1)CC(=O)[O-]	REAL300004046329	1	40	0.0	-74.36	323.28	6.12	-68.24
CC1C[N@H+](CC2=CC=CC=C2)CC1C(=O)NCC(C)(C)CC(=O)[O-]	REAL300004046360	0	52	0.0	-69.17	385.49	9.68	-59.49
CC1C[N@@H+](CC2=CC=CC=C2)CC1C(=O)NCC(C)(C)CC(=O)[O-]	REAL300004046360	1	52	0.0	-69.13	385.97	9.72	-59.41
C[NH+](C)CCOC1=CC=C(C=CC(=O)NCC(C)(C)CC(=O)[O-])C=C1	REAL300004046376	0	53	0.0	-73.79	406.47	9.14	-64.65
CC(C)(CNC(=O)C1=CC=C(C[NH+]2CCCCC2)O1)CC(=O)[O-]	REAL300004046392	0	49	0.0	-70.63	370.13	8.36	-62.27
CC(C)(C)[N@@H+]1C[C@H](C(=O)NCC(C)(C)CC(=O)[O-])[C@@H](C(F)(F)F)C1	REAL300004046418	0	51	0.0	-68.48	377.95	7.90	-60.58
CC(C)(C)[N@H+]1C[C@H](C(=O)NCC(C)(C)CC(=O)[O-])[C@@H](C(F)(F)F)C1	REAL300004046418	1	51	0.0	-64.34	376.86	7.96	-56.38
CC(C)(CNC(=O)[C@]12CC[C@H]1C[N@H+](CC1=CC=CC=C1)C2)CC(=O)[O-]	REAL300004046619	0	53	0.0	-69.23	392.91	10.16	-59.07
CC(C)(CNC(=O)[C@]12CC[C@H]1C[N@@H+](CC1=CC=CC=C1)C2)CC(=O)[O-]	REAL300004046619	1	53	0.0	-70.04	393.79	10.15	-59.89
CC(C)(CNC(=O)C1CCCC[N@@H+]1CC1=CC=CC(F)=C1)CC(=O)[O-]	REAL300004046648	1	52	0.0	-66.63	379.66	9.73	-56.90
CC(C)(CNC(=O)C1CCCC[N@H+]1CC1=CC=CC(F)=C1)CC(=O)[O-]	REAL300004046648	1	52	0.0	-63.34	379.58	9.73	-53.61
C[N@@H+]1CC(C(=O)NCC(C)(C)CC(=O)[O-])C(C(F)(F)F)C1	REAL300004046716	0	42	0.0	-73.65	318.41	6.39	-67.26
C[N@H+]1CC(C(=O)NCC(C)(C)CC(=O)[O-])C(C(F)(F)F)C1	REAL300004046716	1	42	0.0	-70.73	321.37	6.18	-64.55
C[NH+](C)CCC1=CC=CC(C(=O)NCC(C)(C)CC(=O)[O-])=C1	REAL300004047086	0	48	0.0	-72.09	364.63	8.99	-63.10
C[NH+](C)CCOC1=CC=C(C(=O)NCC(C)(C)CC(=O)[O-])C=C1	REAL300004047090	0	49	0.0	-73.51	371.93	7.95	-65.56
CC(C)(CNC(=O)CC1CC[NH+](CC2=CC=CC=C2)CC1)CC(=O)[O-]	REAL300004047157	0	55	0.0	-67.06	403.69	10.61	-56.45
CC1C[N@H+](CC2=CC=C(C(=O)NCC(C)(C)CC(=O)[O-])C=C2)CCO1	REAL300004047159	1	53	0.0	-76.16	389.49	8.33	-67.83
CC1C[N@@H+](CC2=CC=C(C(=O)NCC(C)(C)CC(=O)[O-])C=C2)CCO1	REAL300004047159	1	53	0.0	-76.38	389.55	8.33	-68.05
O=C([O-])C1CCC[N@H+](CC(=O)N2CCC(CCC3=CC=CC=C3)CC2)C1	REAL300004047319	0	56	0.0	-49.44	408.76	12.56	-36.88
O=C([O-])C1CCC[N@@H+](CC(=O)N2CCC(CCC3=CC=CC=C3)CC2)C1	REAL300004047319	1	56	0.0	-49.44	408.76	12.56	-36.88
CN(C)S(=O)(=O)C1(CNC(=O)CN2CCCC(C(=O)[O-])C2)CC1	REAL300004047478	0	48	0.0	-50.77	365.99	4.82	-45.95
CN(C)S(=O)(=O)C1(CNC(=O)C[N@@H+]2CCCC(C(=O)[O-])C2)CC1	REAL300004047478	1	48	0.0	-53.69	381.88	3.76	-49.93
CN(C)S(=O)(=O)C1(CNC(=O)C[N@H+]2CCCC(C(=O)[O-])C2)CC1	REAL300004047478	1	48	0.0	-53.69	381.88	3.76	-49.93
O=C([O-])C1CCC[N@H+](CC(=O)NC2=CC=C(OC3=CC=CC=C3F)C=C2)C1	REAL300004047608	0	48	0.0	-54.62	387.06	10.24	-44.38
O=C([O-])C1CCC[N@H+](CC(=O)NC2=CC=CC(OC3=CC=CC=C3F)=C2)C1	REAL300004047734	0	48	0.0	-54.71	384.46	10.22	-44.49
O=C([O-])CC(NC(=O)C1CC[NH+](C2CC2)CC1)C1=CC=C(F)C=C1F	REAL300004049605	0	47	0.0	-53.15	364.91	9.87	-43.28
CC1=[NH+]C=C2CCC(C(=O)NC(CC(=O)[O-])C3=CC=C(F)C=C3F)CN12	REAL300004049629	1	45	0.0	-59.60	373.03	10.13	-49.47
CC(C(=O)NC(CC(=O)[O-])C1=CC=C(F)C=C1F)N1CC[NH+](C)CC1	REAL300004049691	1	48	0.0	-57.69	368.37	6.84	-50.85
C[N@@H+]1CCCC[C@H]1C(=O)NC(CC(=O)[O-])C1=CC=C(F)C=C1F	REAL300004049721	0	43	0.0	-52.30	347.00	9.03	-43.27
C[N@H+]1CCCC[C@H]1C(=O)NC(CC(=O)[O-])C1=CC=C(F)C=C1F	REAL300004049721	1	43	0.0	-53.73	335.19	8.68	-45.05
C[NH+]1CCC(C(=O)NC(CC(=O)[O-])C2=CC=C(F)C=C2F)CC1	REAL300004049781	0	43	0.0	-70.90	349.59	9.07	-61.83
O=C([O-])CC(NC(=O)C1=CN2C=[NH+]C=C2C=C1)C1=CC=C(F)C=C1F	REAL300004049808	0	38	0.0	-65.24	335.44	10.95	-54.29
C[NH+](C)CC1(C(=O)NC(CC(=O)[O-])C2=CC=C(F)C=C2F)CCCCC1	REAL300004049836	0	52	0.0	-79.64	376.58	11.80	-67.84
C[N@H+](CCC(=O)NC(CC(=O)[O-])C1=CC=C(F)C=C1F)C1CCCCC1	REAL300004049840	0	52	0.0	-62.70	403.68	11.01	-51.69
C[N@@H+](CCC(=O)NC(CC(=O)[O-])C1=CC=C(F)C=C1F)C1CCCCC1	REAL300004049840	1	52	0.0	-53.40	393.21	10.50	-42.90
C[N@@H+]1CCCC1C(=O)NC(CC(=O)[O-])C1=CC=C(F)C=C1F	REAL300004049853	0	40	0.0	-56.39	331.01	8.39	-48.00
C[N@H+]1CCCC1C(=O)NC(CC(=O)[O-])C1=CC=C(F)C=C1F	REAL300004049853	1	40	0.0	-57.78	331.77	8.36	-49.42
C[NH+]1CCC(C(=O)NC(CC(=O)[O-])C2=CC=C(F)C=C2F)CC1	REAL300004049897	0	43	0.0	-70.90	349.59	9.07	-61.83
O=C([O-])CC(NC(=O)C1=CC=C(NC2=CC=[NH+]C=C2)C=C1)C1=CC=C(F)C=C1F	REAL300004049900	0	46	0.0	-71.87	393.99	9.98	-61.89
O=C([O-])CC(NC(=O)C1CCC([NH+]2CCOCC2)CC1)C1=CC=C(F)C=C1F	REAL300004049911	0	54	0.0	-69.84	407.60	9.38	-60.46
CC1=[NH+]C=CN1CCCC(=O)NC(CC(=O)[O-])C1=CC=C(F)C=C1F	REAL300004049942	1	44	0.0	-52.72	365.93	9.83	-42.89
O=C([O-])CC(NC(=O)CCCC[NH+]1CCOCC1)C1=CC=C(F)C=C1F	REAL300004049943	1	50	0.0	-60.85	393.22	8.52	-52.33
C[C@@H](C(=O)NC(CC(=O)[O-])C1=CC=C(F)C=C1F)[NH+](C)C	REAL300004049947	0	39	0.0	-56.05	323.21	7.86	-48.19
C[N@@H+]1CCC[C@@H]1C(=O)NC(CC(=O)[O-])C1=CC=C(F)C=C1F	REAL300004049948	0	40	0.0	-61.53	325.31	7.97	-53.56
C[N@H+]1CCC[C@@H]1C(=O)NC(CC(=O)[O-])C1=CC=C(F)C=C1F	REAL300004049948	1	40	0.0	-59.15	330.00	8.43	-50.72
C[C@H](C(=O)NC(CC(=O)[O-])C1=CC=C(F)C=C1F)[NH+](C)C	REAL300004049950	0	39	0.0	-59.17	323.63	7.73	-51.44
O=C([O-])CC(NC(=O)C1CC[N@H+](CC2=CC=CC=C2)C1)C1=CC=C(F)C=C1F	REAL300004049981	0	50	0.0	-64.05	409.84	11.84	-52.21
O=C([O-])CC(NC(=O)C1CC[N@@H+](CC2=CC=CC=C2)C1)C1=CC=C(F)C=C1F	REAL300004049981	1	50	0.0	-66.28	409.63	11.86	-54.42
O=C([O-])CC(NC(=O)C1CC[NH+](C2CCSC2)CC1)C1=CC=C(F)C=C1F	REAL300004049982	0	51	0.0	-71.46	408.79	11.26	-60.20
O=C([O-])CC(NC(=O)CC1([NH+]2CCOCC2)CCCC1)C1=CC=C(F)C=C1F	REAL300004050004	0	54	0.0	-65.87	398.11	9.05	-56.82
CCC(C(=O)NC(CC(=O)[O-])C1=CC=C(F)C=C1F)[NH+](CC)CC	REAL300004050008	0	48	0.0	-50.70	370.10	9.74	-40.96
CC(C(=O)NC(CC(=O)[O-])C1=CC=C(F)C=C1F)[N@H+](C)CC1=CC=CC=C1	REAL300004050010	0	49	0.0	-62.02	399.85	11.39	-50.63
CC(C(=O)NC(CC(=O)[O-])C1=CC=C(F)C=C1F)[N@@H+](C)CC1=CC=CC=C1	REAL300004050010	1	49	0.0	-61.91	399.47	11.43	-50.48
C[NH+](C)CC1=CC=C(C(=O)NC(CC(=O)[O-])C2=CC=C(F)C=C2F)C=N1	REAL300004050030	0	45	0.0	-70.94	379.21	9.44	-61.50
CCC[NH+](CCC)CCCC(=O)NC(CC(=O)[O-])C1=CC=C(F)C=C1F	REAL300004050033	0	54	0.0	-64.21	427.09	11.61	-52.60
C[N@@H+]1CCOC(C(=O)NC(CC(=O)[O-])C2=CC=C(F)C=C2F)C1	REAL300004050035	1	41	0.0	-49.17	335.17	7.66	-41.51
C[N@H+]1CCOC(C(=O)NC(CC(=O)[O-])C2=CC=C(F)C=C2F)C1	REAL300004050035	1	41	0.0	-71.13	335.38	7.55	-63.58
CC(C)C1=[NH+]C=CN1CC(=O)NC(CC(=O)[O-])C1=CC=C(F)C=C1F	REAL300004050042	1	44	0.0	-56.88	370.93	10.12	-46.76
O=C([O-])CC(NC(=O)C1=CC=C(C[NH+]2CCCC2)C=C1)C1=CC=C(F)C=C1F	REAL300004050054	0	50	0.0	-77.31	408.16	12.03	-65.28
C[NH+](C)CC1(C(=O)NC(CC(=O)[O-])C2=CC=C(F)C=C2F)CC1	REAL300004050060	0	43	0.0	-75.64	353.52	8.89	-66.75
C[NH+](C)CCCCC(=O)NC(CC(=O)[O-])C1=CC=C(F)C=C1F	REAL300004050067	0	45	0.0	-68.60	370.63	9.56	-59.04
CC1=C(C(=O)NC(CC(=O)[O-])C2=CC=C(F)C=C2F)C=NN1C1=CC=[NH+]C=C1	REAL300004050084	1	44	0.0	-75.03	380.64	9.32	-65.71
O=C([O-])CC(NC(=O)C1=NOC(C[NH+]2CCCC2)=C1)C1=CC=C(F)C=C1F	REAL300004050096	1	46	0.0	-65.77	378.38	9.02	-56.75
C[NH+](C)CCC1=CC=C(C(=O)NC(CC(=O)[O-])C2=CC=C(F)C=C2F)C=C1	REAL300004050097	0	49	0.0	-69.71	395.88	11.35	-58.36
CNC1=[NH+]C(C)=CC=C1C(=O)NC(CC(=O)[O-])C1=CC=C(F)C=C1F	REAL300004050102	1	42	0.0	-56.32	354.51	8.42	-47.90
CCC[N@H+](C)CC(=O)NC(CC(=O)[O-])C1=CC=C(F)C=C1F	REAL300004050109	0	42	0.0	-47.18	334.45	8.43	-38.75
CCC[N@@H+](C)CC(=O)NC(CC(=O)[O-])C1=CC=C(F)C=C1F	REAL300004050109	1	42	0.0	-58.72	344.42	8.80	-49.92
C[N@H+](CC(=O)NC(CC(=O)[O-])C1=CC=C(F)C=C1F)C1CCC1	REAL300004050123	0	43	0.0	-57.11	351.40	9.37	-47.74
C[N@@H+](CC(=O)NC(CC(=O)[O-])C1=CC=C(F)C=C1F)C1CCC1	REAL300004050123	1	43	0.0	-54.26	351.34	9.39	-44.87
C[N@H+](CC(=O)NC(CC(=O)[O-])C1=CC=C(F)C=C1F)CC(C)(C)C	REAL300004050146	0	48	0.0	-56.21	372.98	9.84	-46.37
C[N@@H+](CC(=O)NC(CC(=O)[O-])C1=CC=C(F)C=C1F)CC(C)(C)C	REAL300004050146	1	48	0.0	-46.53	365.74	9.59	-36.94
C[N@H+](CCC1=CC=CC=C1)CC(=O)NC(CC(=O)[O-])C1=CC=C(F)C=C1F	REAL300004050148	0	49	0.0	-50.40	394.36	11.45	-38.95
C[N@@H+](CCC1=CC=CC=C1)CC(=O)NC(CC(=O)[O-])C1=CC=C(F)C=C1F	REAL300004050148	1	49	0.0	-62.04	404.32	11.82	-50.22
COCCOCC[N@H+](C)CCC(=O)NC(CC(=O)[O-])C1=CC=C(F)C=C1F	REAL300004050149	0	53	0.0	-54.79	422.86	7.51	-47.28
COCCOCC[N@@H+](C)CCC(=O)NC(CC(=O)[O-])C1=CC=C(F)C=C1F	REAL300004050149	1	53	0.0	-54.66	422.98	7.53	-47.13
CC[C@@H](C(=O)NC(CC(=O)[O-])C1=CC=C(F)C=C1F)[NH+](C)C	REAL300004050152	0	42	0.0	-56.40	337.90	8.60	-47.80
C[N@@H+]1CCCC(O)(CC(=O)NC(CC(=O)[O-])C2=CC=C(F)C=C2F)C1	REAL300004050154	0	47	0.0	-65.19	372.63	7.83	-57.36
C[N@H+]1CCCC(O)(CC(=O)NC(CC(=O)[O-])C2=CC=C(F)C=C2F)C1	REAL300004050154	1	47	0.0	-65.80	362.96	7.58	-58.22
CCCCCC[N@H+](C)CC(=O)NC(CC(=O)[O-])C1=CC=C(F)C=C1F	REAL300004050166	0	51	0.0	-48.12	398.95	10.78	-37.34
CCCCCC[N@@H+](C)CC(=O)NC(CC(=O)[O-])C1=CC=C(F)C=C1F	REAL300004050166	1	51	0.0	-59.80	408.91	11.15	-48.65
O=C([O-])CC(NC(=O)C1=CC2=C[NH+]=CN2C=C1)C1=CC=C(F)C=C1F	REAL300004050180	1	38	0.0	-62.06	325.41	10.42	-51.64
C[N@H+](CC(=O)NC(CC(=O)[O-])C1=CC=C(F)C=C1F)C1CCSC1	REAL300004050188	0	44	0.0	-62.63	364.53	9.63	-53.00
C[N@@H+](CC(=O)NC(CC(=O)[O-])C1=CC=C(F)C=C1F)C1CCSC1	REAL300004050188	1	44	0.0	-52.03	354.53	9.24	-42.79
CC(C)[NH+]1CCN(CCC(=O)NC(CC(=O)[O-])C2=CC=C(F)C=C2F)CC1	REAL300004050202	0	54	0.0	-66.18	415.42	8.17	-58.01
CC(C)N1CC[NH+](CCC(=O)NC(CC(=O)[O-])C2=CC=C(F)C=C2F)CC1	REAL300004050202	1	54	0.0	-52.54	406.62	7.90	-44.64
CC(C)[NH+]1CCN(CCCC(=O)NC(CC(=O)[O-])C2=CC=C(F)C=C2F)CC1	REAL300004050203	0	57	0.0	-58.36	431.65	8.89	-49.47
CC(C)N1CC[NH+](CCCC(=O)NC(CC(=O)[O-])C2=CC=C(F)C=C2F)CC1	REAL300004050203	1	57	0.0	-55.73	428.12	8.69	-47.04
O=C([O-])CC(NC(=O)C1CCCC2CCC[N@@H+]21)C1=CC=C(F)C=C1F	REAL300004050204	0	47	0.0	-52.97	357.35	9.79	-43.18
O=C([O-])CC(NC(=O)C1CCCC2CCC[N@H+]21)C1=CC=C(F)C=C1F	REAL300004050204	1	47	0.0	-56.04	358.91	9.85	-46.19
C[NH+](C)CCN1C=C(C(=O)NC(CC(=O)[O-])C2=CC=C(F)C=C2F)C=N1	REAL300004050206	0	46	0.0	-74.18	389.59	8.93	-65.25
CC(C(=O)NC(CC(=O)[O-])C1=CC=C(F)C=C1F)[N@@H+]1CCC2=CC=CC=C2C1	REAL300004050214	1	50	0.0	-58.28	400.42	11.97	-46.31
CC(C(=O)NC(CC(=O)[O-])C1=CC=C(F)C=C1F)[N@H+]1CCC2=CC=CC=C2C1	REAL300004050214	1	50	0.0	-55.20	403.43	11.78	-43.42
C[NH+](C)CCN1C=CC(C(=O)NC(CC(=O)[O-])C2=CC=C(F)C=C2F)=N1	REAL300004050241	0	46	0.0	-81.72	389.88	8.90	-72.82
C[NH+](C)CCN1N=CC=C1C(=O)NC(CC(=O)[O-])C1=CC=C(F)C=C1F	REAL300004050242	0	46	0.0	-58.81	378.24	9.12	-49.69
C[C@@H]1[C@H](C(=O)NC(CC(=O)[O-])C2=CC=C(F)C=C2F)CC[N@@H+]1C	REAL300004050244	0	43	0.0	-57.32	331.34	8.01	-49.31
C[C@@H]1[C@H](C(=O)NC(CC(=O)[O-])C2=CC=C(F)C=C2F)CC[N@H+]1C	REAL300004050244	1	43	0.0	-60.50	343.57	8.73	-51.77
CCC1=[NH+]C=CN1C(C)CC(=O)NC(CC(=O)[O-])C1=CC=C(F)C=C1F	REAL300004050245	1	47	0.0	-57.66	391.22	10.64	-47.02
CC[C@@H]1[C@@H](C(=O)NC(CC(=O)[O-])C2=CC=C(F)C=C2F)CC[N@@H+]1C	REAL300004050248	0	46	0.0	-57.68	352.24	8.66	-49.02
CC[C@@H]1[C@@H](C(=O)NC(CC(=O)[O-])C2=CC=C(F)C=C2F)CC[N@H+]1C	REAL300004050248	1	46	0.0	-57.16	366.28	9.65	-47.51
CC1C[N@H+](C)CC(C(=O)NC(CC(=O)[O-])C2=CC=C(F)C=C2F)O1	REAL300004050255	1	44	0.0	-76.00	356.47	8.03	-67.97
CC1C[N@@H+](C)CC(C(=O)NC(CC(=O)[O-])C2=CC=C(F)C=C2F)O1	REAL300004050255	1	44	0.0	-49.32	356.36	8.42	-40.90
O=C([O-])CC(NC(=O)C[NH+]1CCCC1)C1=CC=C(F)C=C1F	REAL300004050261	0	40	0.0	-56.46	330.96	8.43	-48.03
CC1=[NH+]C=CN1CC(=O)NC(CC(=O)[O-])C1=CC=C(F)C=C1F	REAL300004050263	1	38	0.0	-45.64	324.65	8.62	-37.02
CC(C[NH+]1CCOCC1)C(=O)NC(CC(=O)[O-])C1=CC=C(F)C=C1F	REAL300004050265	0	47	0.0	-53.09	366.29	7.73	-45.36
CC1CC[NH+](CC(=O)NC(CC(=O)[O-])C2=CC=C(F)C=C2F)CC1	REAL300004050284	0	46	0.0	-58.14	368.13	9.86	-48.28
CC[N@@H+]1CCOC(C(=O)NC(CC(=O)[O-])C2=CC=C(F)C=C2F)C1	REAL300004050295	1	44	0.0	-75.35	360.64	8.47	-66.88
CC[N@H+]1CCOC(C(=O)NC(CC(=O)[O-])C2=CC=C(F)C=C2F)C1	REAL300004050295	1	44	0.0	-49.35	352.91	8.33	-41.02
O=C([O-])CC(NC(=O)C1CC[N@@H+](C2CCCCC2)C1)C1=CC=C(F)C=C1F	REAL300004050324	0	53	0.0	-62.64	410.89	11.19	-51.45
O=C([O-])CC(NC(=O)C1CC[N@H+](C2CCCCC2)C1)C1=CC=C(F)C=C1F	REAL300004050324	1	53	0.0	-61.23	409.85	11.26	-49.97
C[N@@H+]1CCCC1CCC(=O)NC(CC(=O)[O-])C1=CC=C(F)C=C1F	REAL300004050330	0	46	0.0	-67.37	368.84	9.76	-57.61
C[N@H+]1CCCC1CCC(=O)NC(CC(=O)[O-])C1=CC=C(F)C=C1F	REAL300004050330	1	46	0.0	-64.80	367.02	9.39	-55.41
O=C([O-])CC(NC(=O)C1CCC2CCCC[N@@H+]21)C1=CC=C(F)C=C1F	REAL300004050341	0	47	0.0	-47.63	356.54	9.50	-38.13
O=C([O-])CC(NC(=O)C1CCC2CCCC[N@H+]21)C1=CC=C(F)C=C1F	REAL300004050341	1	47	0.0	-58.47	365.81	9.86	-48.61
CC[NH+](CC)CC(=O)NC(CC(=O)[O-])C1=CC=C(F)C=C1F	REAL300004050360	0	42	0.0	-54.27	340.84	8.78	-45.49
CC(C)[NH+]1CCC(C(=O)NC(CC(=O)[O-])C2=CC=C(F)C=C2F)CC1	REAL300004050362	0	49	0.0	-68.96	380.68	10.00	-58.96
O=C([O-])CC(NC(=O)C12CC[NH+](CC1)C2)C1=CC=C(F)C=C1F	REAL300004050428	0	41	0.0	-65.63	336.74	7.97	-57.66
CCC(C(=O)NC(CC(=O)[O-])C1=CC=C(F)C=C1F)[NH+](C)C	REAL300004050431	0	42	0.0	-57.22	335.99	8.39	-48.83
O=C([O-])CC(NC(=O)C12CC[N@H+](C1)CCC2)C1=CC=C(F)C=C1F	REAL300004050438	0	44	0.0	-55.04	336.44	8.13	-46.91
O=C([O-])CC(NC(=O)C12CC[N@@H+](C1)CCC2)C1=CC=C(F)C=C1F	REAL300004050438	1	44	0.0	-65.48	347.14	8.59	-56.89
CC1CCC(C)[NH+]1CC(=O)NC(CC(=O)[O-])C1=CC=C(F)C=C1F	REAL300004050473	0	46	0.0	-56.21	362.43	9.29	-46.92
C[NH+](C)CC1=CC=CC(C(=O)NC(CC(=O)[O-])C2=CC=C(F)C=C2F)=C1	REAL300004050474	0	46	0.0	-69.41	383.48	10.93	-58.48
C#CC[NH+]1CCC(C(=O)NC(CC(=O)[O-])C2=CC=C(F)C=C2F)CC1	REAL300004050521	0	45	0.0	-69.38	374.23	10.19	-59.19
CC[NH+]1CCN(CCC(=O)NC(CC(=O)[O-])C2=CC=C(F)C=C2F)CC1	REAL300004050523	0	51	0.0	-67.81	402.63	7.88	-59.93
CCN1CC[NH+](CCC(=O)NC(CC(=O)[O-])C2=CC=C(F)C=C2F)CC1	REAL300004050523	1	51	0.0	-52.54	393.56	7.58	-44.96
CC(C)[N@H+](C)CC(=O)NC(CC(=O)[O-])C1=CC=C(F)C=C1F	REAL300004050524	0	42	0.0	-57.14	339.58	8.58	-48.56
CC(C)[N@@H+](C)CC(=O)NC(CC(=O)[O-])C1=CC=C(F)C=C1F	REAL300004050524	1	42	0.0	-55.91	339.61	8.58	-47.33
CC(C)C1=[NH+]C=CN1CCC(=O)NC(CC(=O)[O-])C1=CC=C(F)C=C1F	REAL300004050529	1	47	0.0	-57.42	390.67	10.58	-46.84
CC[N@H+](CC(=O)NC(CC(=O)[O-])C1=CC=C(F)C=C1F)C1CC1	REAL300004050536	0	43	0.0	-44.15	340.44	8.80	-35.35
CC[N@@H+](CC(=O)NC(CC(=O)[O-])C1=CC=C(F)C=C1F)C1CC1	REAL300004050536	1	43	0.0	-46.66	340.95	8.84	-37.82
CC(C(=O)NC(CC(=O)[O-])C1=CC=C(F)C=C1F)[NH+]1CCCCCC1	REAL300004050559	0	49	0.0	-45.12	365.90	9.78	-35.34
C[N@@H+]1CCC[C@H]1C(=O)NC(CC(=O)[O-])C1=CC=C(F)C=C1F	REAL300004050562	0	40	0.0	-55.81	331.69	8.37	-47.44
C[N@H+]1CCC[C@H]1C(=O)NC(CC(=O)[O-])C1=CC=C(F)C=C1F	REAL300004050562	1	40	0.0	-53.39	324.94	8.03	-45.36
CC(C)(C)[NH2+]CC(=O)NC(CC(=O)[O-])C1=CC=C(F)C=C1F	REAL300004050626	0	42	0.0	-55.41	344.21	7.15	-48.26
CC[NH+](CC)CC1=CC=C(C(=O)NC(CC(=O)[O-])C2=CC=C(F)C=C2F)O1	REAL300004050628	0	49	0.0	-69.69	405.64	10.60	-59.09
O=C([O-])CC(NC(=O)CCCC[NH+]1CCCC1)C1=CC=C(F)C=C1F	REAL300004050629	0	49	0.0	-57.88	386.28	10.24	-47.64
C[N@H+](CC(=O)NC(CC(=O)[O-])C1=CC=C(F)C=C1F)CC1=CC=CC=C1	REAL300004050631	1	46	0.0	-62.41	381.84	10.98	-51.43
C[N@@H+](CC(=O)NC(CC(=O)[O-])C1=CC=C(F)C=C1F)CC1=CC=CC=C1	REAL300004050631	1	46	0.0	-61.88	381.84	10.98	-50.90
O=C([O-])CC(NC(=O)C1=CN(C2=CC=[NH+]C=C2)N=C1)C1=CC=C(F)C=C1F	REAL300004050655	1	41	0.0	-66.29	354.28	8.36	-57.93
C[NH+](C)CC1=CC(C(=O)NC(CC(=O)[O-])C2=CC=C(F)C=C2F)=NO1	REAL300004050674	1	42	0.0	-73.97	363.37	8.40	-65.57
CC(C)[N@@H+]1CCCC1C(=O)NC(CC(=O)[O-])C1=CC=C(F)C=C1F	REAL300004050687	0	46	0.0	-46.68	353.57	9.01	-37.67
CC(C)[N@H+]1CCCC1C(=O)NC(CC(=O)[O-])C1=CC=C(F)C=C1F	REAL300004050687	1	46	0.0	-48.65	346.77	9.17	-39.48
C[NH+]1CCC(OCC(=O)NC(CC(=O)[O-])C2=CC=C(F)C=C2F)CC1	REAL300004050703	0	47	0.0	-63.01	374.91	9.01	-54.00
O=C([O-])CC(NC(=O)C1=CC=C(C[NH+]2CCCCC2)O1)C1=CC=C(F)C=C1F	REAL300004050707	0	50	0.0	-73.29	411.34	11.06	-62.23
CCC[N@@H+]1CCCC(C(=O)NC(CC(=O)[O-])C2=CC=C(F)C=C2F)C1	REAL300004050840	0	49	0.0	-51.62	378.48	9.93	-41.69
CCC[N@H+]1CCCC(C(=O)NC(CC(=O)[O-])C2=CC=C(F)C=C2F)C1	REAL300004050840	1	49	0.0	-56.36	382.54	10.65	-45.71
O=C([O-])CC(NC(=O)C[NH+]1CCC(CO)CC1)C1=CC=C(F)C=C1F	REAL300004050862	1	47	0.0	-59.41	378.65	6.47	-52.94
CC(C)[N@@H+]1CCCC(C(=O)NC(CC(=O)[O-])C2=CC=C(F)C=C2F)C1	REAL300004051023	0	49	0.0	-59.80	384.07	10.12	-49.68
CC(C)[N@H+]1CCCC(C(=O)NC(CC(=O)[O-])C2=CC=C(F)C=C2F)C1	REAL300004051023	1	49	0.0	-53.84	377.61	10.38	-43.46
C[N@@H+]1CC(C(=O)NC(CC(=O)[O-])C2=CC=C(F)C=C2F)C(C(F)(F)F)C1	REAL300004051024	0	43	0.0	-76.49	366.83	9.18	-67.31
C[N@H+]1CC(C(=O)NC(CC(=O)[O-])C2=CC=C(F)C=C2F)C(C(F)(F)F)C1	REAL300004051024	1	43	0.0	-61.16	369.14	9.12	-52.04
CC1=C(C)[NH+]=C(CCC(=O)NC(CC(=O)[O-])C2=CC=C(F)C=C2F)N1	REAL300004051045	1	44	0.0	-49.06	365.04	8.19	-40.87
C[NH+](C)CCC1=CC=CC(C(=O)NC(CC(=O)[O-])C2=CC=C(F)C=C2F)=C1	REAL300004051404	0	49	0.0	-72.31	405.92	11.75	-60.56
C[NH+](C)CCOC1=CC=C(C(=O)NC(CC(=O)[O-])C2=CC=C(F)C=C2F)C=C1	REAL300004051410	0	50	0.0	-66.62	403.19	10.31	-56.31
C[NH+](C)[C@H]1C[C@H](C(=O)NC(CC(=O)[O-])C2=CC=C(F)C=C2F)C1	REAL300004051522	0	43	0.0	-62.49	354.84	9.12	-53.37
C[NH+](C)[C@H]1CC[C@@H](C(=O)NC(CC(=O)[O-])C2=CC=C(F)C=C2F)CC1	REAL300004051526	0	49	0.0	-69.14	376.36	10.07	-59.07
CC1=[NH+]C=C2C=CC(C(=O)NC(CC(=O)[O-])C3=CC=C(F)C=C3F)=CN12	REAL300004051530	0	41	0.0	-61.31	356.84	10.73	-50.58
CC(C)C[N@@H+]1CCCC(C(=O)NC(CC(=O)[O-])C2=CC=C(F)C=C2F)C1	REAL300004051579	0	52	0.0	-58.37	398.86	11.25	-47.12
CC(C)C[N@H+]1CCCC(C(=O)NC(CC(=O)[O-])C2=CC=C(F)C=C2F)C1	REAL300004051579	1	52	0.0	-55.28	399.89	11.27	-44.01
CC[N@@H+]1CCCC(C(=O)NC(CC(=O)[O-])C2=CC=C(F)C=C2F)C1	REAL300004051580	0	46	0.0	-62.92	367.76	9.71	-53.21
CC[N@H+]1CCCC(C(=O)NC(CC(=O)[O-])C2=CC=C(F)C=C2F)C1	REAL300004051580	1	46	0.0	-64.65	367.16	9.70	-54.95
C[N@@H+]1CCCC(C(=O)NC(CC(=O)[O-])C2=CC=C(F)C=C2F)C1	REAL300004051585	0	43	0.0	-52.77	342.83	9.23	-43.54
C[N@H+]1CCCC(C(=O)NC(CC(=O)[O-])C2=CC=C(F)C=C2F)C1	REAL300004051585	1	43	0.0	-63.91	350.03	8.99	-54.92
C[NH+](C)CC1=CC=C(C(=O)NC(CC(=O)[O-])C2=CC=C(F)C=C2F)O1	REAL300004051587	1	43	0.0	-75.14	368.68	9.09	-66.05
O=C([O-])CC(NC(=O)C12CC(C1)C[N@@H+]2C1CC1)C1=CC=C(F)C=C1F	REAL300004051595	0	45	0.0	-62.00	359.98	9.85	-52.15
O=C([O-])CC(NC(=O)C12CC(C1)C[N@H+]2C1CC1)C1=CC=C(F)C=C1F	REAL300004051595	1	45	0.0	-66.87	350.09	10.43	-56.44
CN(CCC1=CC=C2OCOC2=C1)C(=O)C[N@@H+]1CCCC(C(=O)[O-])C1	REAL300004051675	0	49	0.0	-51.46	375.88	8.90	-42.56
CN(CCC1=CC=C2OCOC2=C1)C(=O)C[N@H+]1CCCC(C(=O)[O-])C1	REAL300004051675	1	49	0.0	-50.64	376.26	8.95	-41.69
O=C([O-])C1CCC[N@H+](CC(=O)N(CC(F)F)C2CCC2)C1	REAL300004051760	0	43	0.0	-51.11	315.74	8.63	-42.48
O=C([O-])C1CCC[N@@H+](CC(=O)N(CC(F)F)C2CCC2)C1	REAL300004051760	1	43	0.0	-44.44	314.94	8.17	-36.27
CCCCN1N=CC(NC(=O)C[N@@H+]2CCCC(C(=O)[O-])C2)=C1C(C)C	REAL300004051865	1	55	0.0	-48.65	403.07	9.09	-39.56
CCCCN1N=CC(NC(=O)C[N@H+]2CCCC(C(=O)[O-])C2)=C1C(C)C	REAL300004051865	1	55	0.0	-52.57	403.85	9.54	-43.03
CC(C)C1=C(NC(=O)C[N@@H+]2CCCC(C(=O)[O-])C2)C=NN1C1=CC=CC=C1	REAL300004051995	1	53	0.0	-50.76	393.00	9.96	-40.80
CC(C)C1=C(NC(=O)C[N@H+]2CCCC(C(=O)[O-])C2)C=NN1C1=CC=CC=C1	REAL300004051995	1	53	0.0	-54.33	393.83	10.41	-43.92
CCOC1=CC=CC(C2=CC=CC(NC(=O)C[N@@H+]3CCCC(C(=O)[O-])C3)=N2)=C1	REAL300004052119	0	53	0.0	-54.62	414.42	10.81	-43.81
CCOC1=CC=CC(C2=CC=CC(NC(=O)C[N@H+]3CCCC(C(=O)[O-])C3)=N2)=C1	REAL300004052119	1	53	0.0	-58.85	408.93	10.84	-48.01
CC(C)CCN1N=CC(NC(=O)C[N@@H+]2CCCC(C(=O)[O-])C2)=C1C(C)C	REAL300004052242	1	58	0.0	-48.52	420.64	9.59	-38.93
CC(C)CCN1N=CC(NC(=O)C[N@H+]2CCCC(C(=O)[O-])C2)=C1C(C)C	REAL300004052242	1	58	0.0	-52.44	421.42	10.04	-42.40
CCC1=C(NC(=O)C[N@@H+]2CCCC(C(=O)[O-])C2)C=NN1CCC(C)C	REAL300004052370	1	55	0.0	-49.28	408.75	8.79	-40.49
CCC1=C(NC(=O)C[N@H+]2CCCC(C(=O)[O-])C2)C=NN1CCC(C)C	REAL300004052370	1	55	0.0	-53.11	409.56	9.24	-43.87
O=C([O-])C1CCC[N@H+](CC(=O)NCC2=NOC(C3=CC=CS3)=N2)C1	REAL300004052499	0	42	0.0	-49.89	358.16	4.97	-44.92
O=C([O-])C1CCC[N@@H+](CC(=O)NCC2=NOC(C3=CC=CS3)=N2)C1	REAL300004052499	1	42	0.0	-49.20	358.28	4.96	-44.24
CCCC1=C(NC(=O)C[N@@H+]2CCCC(C(=O)[O-])C2)C=NN1C1=CC=CC=C1C	REAL300004052615	1	56	0.0	-50.42	421.25	10.93	-39.49
CCCC1=C(NC(=O)C[N@H+]2CCCC(C(=O)[O-])C2)C=NN1C1=CC=CC=C1C	REAL300004052615	1	56	0.0	-54.01	422.12	11.37	-42.64
CC1=NOC(CC(NC(=O)C[N@@H+]2CCCC(C(=O)[O-])C2)C2=CC=CC=C2)=N1	REAL300004052716	0	51	0.0	-50.78	408.11	7.92	-42.86
CC1=NOC(CC(NC(=O)C[N@H+]2CCCC(C(=O)[O-])C2)C2=CC=CC=C2)=N1	REAL300004052716	1	51	0.0	-52.37	402.66	7.94	-44.43
CCCC1=C(NC(=O)C[N@@H+]2CCCC(C(=O)[O-])C2)C=NN1C1=CC=C(C)C=C1	REAL300004052828	1	56	0.0	-50.98	423.89	10.64	-40.34
CCCC1=C(NC(=O)C[N@H+]2CCCC(C(=O)[O-])C2)C=NN1C1=CC=C(C)C=C1	REAL300004052828	1	56	0.0	-54.35	424.69	11.09	-43.26
CC1=C(NC(=O)C[N@@H+]2CCCC(C(=O)[O-])C2)C=NN1C1CCCC1	REAL300004052948	1	50	0.0	-50.02	369.53	8.05	-41.97
CC1=C(NC(=O)C[N@H+]2CCCC(C(=O)[O-])C2)C=NN1C1CCCC1	REAL300004052948	1	50	0.0	-54.18	370.39	8.51	-45.67
CCCC1=C(NC(=O)C[N@@H+]2CCCC(C(=O)[O-])C2)C=NN1C1=CC=CC(C)=C1	REAL300004053170	1	56	0.0	-51.25	423.90	10.63	-40.62
CCCC1=C(NC(=O)C[N@H+]2CCCC(C(=O)[O-])C2)C=NN1C1=CC=CC(C)=C1	REAL300004053170	1	56	0.0	-54.58	424.71	11.08	-43.50
O=C([O-])C1CCC[N@H+](CC(=O)NCC2=NC(C3=CC=CC(F)=C3)=NO2)C1	REAL300004053458	1	45	0.0	-54.48	374.01	6.14	-48.34
O=C([O-])C1CCC[N@@H+](CC(=O)NCC2=NC(C3=CC=CC(F)=C3)=NO2)C1	REAL300004053458	1	45	0.0	-51.18	367.82	6.12	-45.06
O=C([O-])C1CCC[N@H+](CC(=O)NC2=CC=CC(C3=NOC(C4CC4)=N3)=C2)C1	REAL300004053587	0	49	0.0	-59.30	388.37	8.22	-51.08
O=C([O-])C1CCC[N@@H+](CC(=O)NC2=CC=CC(C3=NOC(C4CC4)=N3)=C2)C1	REAL300004053587	1	49	0.0	-55.84	394.13	8.17	-47.67
CC(C)C1=NOC(CC2=CC=C(NC(=O)C[N@@H+]3CCCC(C(=O)[O-])C3)C=C2)=N1	REAL300004053941	0	54	0.0	-53.65	427.40	8.42	-45.23
CC(C)C1=NOC(CC2=CC=C(NC(=O)C[N@H+]3CCCC(C(=O)[O-])C3)C=C2)=N1	REAL300004053941	1	54	0.0	-54.34	427.57	8.41	-45.93
CC1=NC(CN2N=NC(NC(=O)C[N@@H+]3CCCC(C(=O)[O-])C3)=C2C)=NO1	REAL300004054064	1	47	0.0	-60.00	381.03	4.87	-55.13
CC1=NC(CN2N=NC(NC(=O)C[N@H+]3CCCC(C(=O)[O-])C3)=C2C)=NO1	REAL300004054064	1	47	0.0	-62.06	382.21	4.90	-57.16
CC1=NOC(C(C)(C)NC(=O)C[N@@H+]2CCCC(C(=O)[O-])C2)=N1	REAL300004054149	0	44	0.0	-50.75	340.95	4.26	-46.49
CC1=NOC(C(C)(C)NC(=O)C[N@H+]2CCCC(C(=O)[O-])C2)=N1	REAL300004054149	1	44	0.0	-47.00	334.76	4.41	-42.59
COC1=CC=C(CN2C=C(NC(=O)C[N@@H+]3CCCC(C(=O)[O-])C3)C=N2)C=C1	REAL300004054255	1	51	0.0	-53.70	396.83	7.77	-45.93
COC1=CC=C(CN2C=C(NC(=O)C[N@H+]3CCCC(C(=O)[O-])C3)C=N2)C=C1	REAL300004054255	1	51	0.0	-57.89	397.64	8.22	-49.67
CN(CC1=NC(C2=CC=CS2)=NO1)C(=O)C[N@@H+]1CCCC(C(=O)[O-])C1	REAL300004054382	0	45	0.0	-50.37	370.44	7.19	-43.18
CN(CC1=NC(C2=CC=CS2)=NO1)C(=O)C[N@H+]1CCCC(C(=O)[O-])C1	REAL300004054382	1	45	0.0	-53.22	376.61	7.18	-46.04
COCCC1=CC=NC(NC(=O)C[N@@H+]2CCCC(C(=O)[O-])C2)=C1	REAL300004054701	1	46	0.0	-52.06	362.89	7.48	-44.58
COCCC1=CC=NC(NC(=O)C[N@H+]2CCCC(C(=O)[O-])C2)=C1	REAL300004054701	1	46	0.0	-53.16	357.39	7.51	-45.65
CN(CCC1=NC(C2=CC=CC=C2)=NO1)C(=O)C[N@@H+]1CCCC(C(=O)[O-])C1	REAL300004054814	0	51	0.0	-55.81	400.72	8.88	-46.93
CN(CCC1=NC(C2=CC=CC=C2)=NO1)C(=O)C[N@H+]1CCCC(C(=O)[O-])C1	REAL300004054814	1	51	0.0	-55.04	406.92	8.90	-46.14
O=C([O-])C1CCC[N@H+](CC(=O)NC2=NN3CCCCC3=C2)C1	REAL300004054897	1	44	0.0	-50.52	328.29	7.69	-42.83
O=C([O-])C1CCC[N@@H+](CC(=O)NC2=NN3CCCCC3=C2)C1	REAL300004054897	1	44	0.0	-51.43	333.75	7.66	-43.77
CC1=NOC(C2CCCCN2C(=O)C[N@@H+]2CCCC(C(=O)[O-])C2)=N1	REAL300004055120	0	48	0.0	-55.42	354.45	7.47	-47.95
CC1=NOC(C2CCCCN2C(=O)C[N@H+]2CCCC(C(=O)[O-])C2)=N1	REAL300004055120	1	48	0.0	-47.55	353.56	6.95	-40.60
CC1=NOC(C2CCCN2C(=O)C[N@@H+]2CCCC(C(=O)[O-])C2)=N1	REAL300004055217	0	45	0.0	-52.78	345.14	5.99	-46.79
CC1=NOC(C2CCCN2C(=O)C[N@H+]2CCCC(C(=O)[O-])C2)=N1	REAL300004055217	1	45	0.0	-48.99	343.81	5.54	-43.45
CC(C)CN1N=CC(NC(=O)C[N@@H+]2CCCC(C(=O)[O-])C2)=C1C1CC1	REAL300004055429	1	53	0.0	-51.64	395.46	9.00	-42.64
CC(C)CN1N=CC(NC(=O)C[N@H+]2CCCC(C(=O)[O-])C2)=C1C1CC1	REAL300004055429	1	53	0.0	-52.36	390.56	9.04	-43.32
O=C(C[N@H+]1CCCC(C(=O)[O-])C1)NCC1=NOC2=C1CCCC2	REAL300004055548	0	46	0.0	-49.49	355.09	7.46	-42.03
O=C(C[N@@H+]1CCCC(C(=O)[O-])C1)NCC1=NOC2=C1CCCC2	REAL300004055548	1	46	0.0	-47.22	348.89	7.44	-39.78
CC1=NC(NC(=O)C[N@@H+]2CCCC(C(=O)[O-])C2)=CC=C1C1=CC=CC=C1	REAL300004055700	1	49	0.0	-52.27	382.55	10.99	-41.28
CC1=NC(NC(=O)C[N@H+]2CCCC(C(=O)[O-])C2)=CC=C1C1=CC=CC=C1	REAL300004055700	1	49	0.0	-53.93	377.08	11.02	-42.91
CN1N=C(NC(=O)C[N@@H+]2CCCC(C(=O)[O-])C2)C=C1C1CC1	REAL300004055791	1	44	0.0	-51.40	342.36	8.00	-43.40
CN1N=C(NC(=O)C[N@H+]2CCCC(C(=O)[O-])C2)C=C1C1CC1	REAL300004055791	1	44	0.0	-50.39	336.85	8.02	-42.37
CC1=CC(NC(=O)C[N@@H+]2CCCC(C(=O)[O-])C2)=NN1C1CCCCC1	REAL300004055897	1	53	0.0	-50.49	395.52	9.96	-40.53
CC1=CC(NC(=O)C[N@H+]2CCCC(C(=O)[O-])C2)=NN1C1CCCCC1	REAL300004055897	1	53	0.0	-49.50	390.03	9.98	-39.52
O=C([O-])C1CCC[N@H+](CC(=O)NC2=CC(C3CC3)=CC=N2)C1	REAL300004056111	1	43	0.0	-52.34	330.20	9.11	-43.23
O=C([O-])C1CCC[N@@H+](CC(=O)NC2=CC(C3CC3)=CC=N2)C1	REAL300004056111	1	43	0.0	-50.87	335.69	9.09	-41.78
CC(C)OCC1=NC(C(C)NC(=O)C[N@@H+]2CCCC(C(=O)[O-])C2)=NO1	REAL300004056215	0	51	0.0	-47.92	397.26	3.93	-43.99
CC(C)OCC1=NC(C(C)NC(=O)C[N@H+]2CCCC(C(=O)[O-])C2)=NO1	REAL300004056215	1	51	0.0	-49.31	398.12	4.39	-44.92
O=C([O-])C1CCC[N@H+](CC(=O)NC2=CC3=C(C=N2)CCCC3)C1	REAL300004056324	1	46	0.0	-52.66	343.48	9.49	-43.17
O=C([O-])C1CCC[N@@H+](CC(=O)NC2=CC3=C(C=N2)CCCC3)C1	REAL300004056324	1	46	0.0	-50.75	348.97	9.46	-41.29
O=C([O-])C1CCC[N@H+](CC(=O)NCC2=NOC(C3=CC=CC=C3)=C2)C1	REAL300004056444	0	46	0.0	-51.19	371.67	8.50	-42.69
O=C([O-])C1CCC[N@@H+](CC(=O)NCC2=NOC(C3=CC=CC=C3)=C2)C1	REAL300004056444	1	46	0.0	-47.84	365.47	8.47	-39.37
CC1=NC(C(C)(NC(=O)C[N@@H+]2CCCC(C(=O)[O-])C2)C2CC2)=NO1	REAL300004056561	0	48	0.0	-48.67	363.34	5.69	-42.98
CC1=NC(C(C)(NC(=O)C[N@H+]2CCCC(C(=O)[O-])C2)C2CC2)=NO1	REAL300004056561	1	48	0.0	-50.28	365.73	5.40	-44.88
O=C([O-])C1CCC[N@H+](CC(=O)NC2=CC=CC(C3CC3)=N2)C1	REAL300004056632	1	43	0.0	-53.70	330.50	9.02	-44.68
O=C([O-])C1CCC[N@@H+](CC(=O)NC2=CC=CC(C3CC3)=N2)C1	REAL300004056632	1	43	0.0	-51.57	335.99	8.99	-42.58
O=C([O-])C1CCC[N@H+](CC(=O)NC2=CC3=C(C=N2)CCC3)C1	REAL300004056693	1	43	0.0	-51.95	332.87	8.92	-43.03
O=C([O-])C1CCC[N@@H+](CC(=O)NC2=CC3=C(C=N2)CCC3)C1	REAL300004056693	1	43	0.0	-51.12	331.68	8.88	-42.24
O=C([O-])C1CCC[N@H+](CC(=O)NC2=CC=C(C3CCC3)C=N2)C1	REAL300004056777	1	46	0.0	-51.79	353.29	9.53	-42.26
O=C([O-])C1CCC[N@@H+](CC(=O)NC2=CC=C(C3CCC3)C=N2)C1	REAL300004056777	1	46	0.0	-50.97	352.10	9.50	-41.47
CC1=C(NC(=O)C[N@@H+]2CCCC(C(=O)[O-])C2)C=NN1C1CCOCC1	REAL300004057024	1	51	0.0	-51.89	379.01	6.17	-45.72
CC1=C(NC(=O)C[N@H+]2CCCC(C(=O)[O-])C2)C=NN1C1CCOCC1	REAL300004057024	1	51	0.0	-56.09	379.86	6.62	-49.47
COCCCN1C=C(C)C(NC(=O)C[N@@H+]2CCCC(C(=O)[O-])C2)=N1	REAL300004057152	1	50	0.0	-54.38	392.28	7.62	-46.76
COCCCN1C=C(C)C(NC(=O)C[N@H+]2CCCC(C(=O)[O-])C2)=N1	REAL300004057152	1	50	0.0	-54.98	393.47	7.65	-47.33
CCCN1N=CC(NC(=O)C[N@@H+]2CCCC(C(=O)[O-])C2)=C1C1CC1	REAL300004057276	1	50	0.0	-51.89	383.33	8.75	-43.14
CCCN1N=CC(NC(=O)C[N@H+]2CCCC(C(=O)[O-])C2)=C1C1CC1	REAL300004057276	1	50	0.0	-52.56	377.19	8.61	-43.95
O=C([O-])C1CCC[N@H+](CC(=O)NC2=NC=CC3=CC=CC=C32)C1	REAL300004057655	0	42	0.0	-54.90	323.70	9.36	-45.54
O=C([O-])C1CCC[N@@H+](CC(=O)NC2=NC=CC3=CC=CC=C32)C1	REAL300004057655	1	42	0.0	-53.22	329.18	9.33	-43.89
O=C([O-])C1CCC[N@H+](CC(=O)NC2=CC=C3CCCC3=N2)C1	REAL300004057931	1	43	0.0	-52.59	332.94	8.85	-43.74
O=C([O-])C1CCC[N@@H+](CC(=O)NC2=CC=C3CCCC3=N2)C1	REAL300004057931	1	43	0.0	-51.73	331.75	8.82	-42.91
O=C([O-])C[C@@H](NC(=O)C1CC[NH+](C2CC2)CC1)C1=CC=C(F)C=C1F	REAL300004059829	0	47	0.0	-65.01	374.34	10.27	-54.74
CC1=[NH+]C=C2CCC(C(=O)N[C@H](CC(=O)[O-])C3=CC=C(F)C=C3F)CN12	REAL300004059853	1	45	0.0	-49.47	363.08	9.77	-39.70
CC(C(=O)N[C@H](CC(=O)[O-])C1=CC=C(F)C=C1F)N1CC[NH+](C)CC1	REAL300004059915	1	48	0.0	-58.12	365.68	6.72	-51.40
C[N@@H+]1CCCC[C@H]1C(=O)N[C@H](CC(=O)[O-])C1=CC=C(F)C=C1F	REAL300004059945	0	43	0.0	-60.05	347.28	8.96	-51.09
C[N@H+]1CCCC[C@H]1C(=O)N[C@H](CC(=O)[O-])C1=CC=C(F)C=C1F	REAL300004059945	1	43	0.0	-60.85	337.55	8.78	-52.07
C[NH+]1CCC(C(=O)N[C@H](CC(=O)[O-])C2=CC=C(F)C=C2F)CC1	REAL300004060005	0	43	0.0	-56.45	340.04	8.67	-47.78
O=C([O-])C[C@@H](NC(=O)C1=CN2C=[NH+]C=C2C=C1)C1=CC=C(F)C=C1F	REAL300004060032	0	38	0.0	-57.61	325.14	10.42	-47.19
C[NH+](C)CC1(C(=O)N[C@H](CC(=O)[O-])C2=CC=C(F)C=C2F)CCCCC1	REAL300004060060	0	52	0.0	-76.11	376.97	11.07	-65.04
C[N@H+](CCC(=O)N[C@H](CC(=O)[O-])C1=CC=C(F)C=C1F)C1CCCCC1	REAL300004060064	0	52	0.0	-63.21	403.80	10.92	-52.29
C[N@@H+](CCC(=O)N[C@H](CC(=O)[O-])C1=CC=C(F)C=C1F)C1CCCCC1	REAL300004060064	1	52	0.0	-62.14	403.79	10.90	-51.24
C[N@@H+]1CCCC1C(=O)N[C@H](CC(=O)[O-])C1=CC=C(F)C=C1F	REAL300004060077	0	40	0.0	-43.77	315.07	7.54	-36.23
C[N@H+]1CCCC1C(=O)N[C@H](CC(=O)[O-])C1=CC=C(F)C=C1F	REAL300004060077	1	40	0.0	-53.95	331.74	8.42	-45.53
C[NH+]1CCC(C(=O)N[C@H](CC(=O)[O-])C2=CC=C(F)C=C2F)CC1	REAL300004060121	0	43	0.0	-56.45	340.04	8.67	-47.78
O=C([O-])C[C@@H](NC(=O)C1=CC=C(NC2=CC=[NH+]C=C2)C=C1)C1=CC=C(F)C=C1F	REAL300004060124	0	46	0.0	-73.63	394.07	10.14	-63.49
O=C([O-])C[C@@H](NC(=O)C1CCC([NH+]2CCOCC2)CC1)C1=CC=C(F)C=C1F	REAL300004060135	0	54	0.0	-60.97	406.93	9.20	-51.77
CC1=[NH+]C=CN1CCCC(=O)N[C@H](CC(=O)[O-])C1=CC=C(F)C=C1F	REAL300004060166	1	44	0.0	-52.71	365.93	9.83	-42.88
O=C([O-])C[C@@H](NC(=O)CCCC[NH+]1CCOCC1)C1=CC=C(F)C=C1F	REAL300004060167	1	50	0.0	-60.82	393.22	8.54	-52.28
C[C@@H](C(=O)N[C@H](CC(=O)[O-])C1=CC=C(F)C=C1F)[NH+](C)C	REAL300004060171	0	39	0.0	-48.43	312.47	7.40	-41.03
C[N@@H+]1CCC[C@@H]1C(=O)N[C@H](CC(=O)[O-])C1=CC=C(F)C=C1F	REAL300004060172	0	40	0.0	-53.57	325.22	7.91	-45.66
C[N@H+]1CCC[C@@H]1C(=O)N[C@H](CC(=O)[O-])C1=CC=C(F)C=C1F	REAL300004060172	1	40	0.0	-45.56	321.38	8.08	-37.48
C[C@H](C(=O)N[C@H](CC(=O)[O-])C1=CC=C(F)C=C1F)[NH+](C)C	REAL300004060174	0	39	0.0	-55.35	323.21	7.81	-47.54
O=C([O-])C[C@@H](NC(=O)C1CC[N@H+](CC2=CC=CC=C2)C1)C1=CC=C(F)C=C1F	REAL300004060205	0	50	0.0	-62.70	408.50	11.69	-51.01
O=C([O-])C[C@@H](NC(=O)C1CC[N@@H+](CC2=CC=CC=C2)C1)C1=CC=C(F)C=C1F	REAL300004060205	1	50	0.0	-54.17	398.48	11.32	-42.85
O=C([O-])C[C@@H](NC(=O)C1CC[NH+](C2CCSC2)CC1)C1=CC=C(F)C=C1F	REAL300004060206	0	51	0.0	-60.01	394.36	10.54	-49.47
O=C([O-])C[C@@H](NC(=O)CC1([NH+]2CCOCC2)CCCC1)C1=CC=C(F)C=C1F	REAL300004060228	0	54	0.0	-55.06	392.06	8.88	-46.18
CCC(C(=O)N[C@H](CC(=O)[O-])C1=CC=C(F)C=C1F)[NH+](CC)CC	REAL300004060232	0	48	0.0	-42.65	359.93	9.48	-33.17
CC(C(=O)N[C@H](CC(=O)[O-])C1=CC=C(F)C=C1F)[N@H+](C)CC1=CC=CC=C1	REAL300004060234	0	49	0.0	-49.28	389.45	10.98	-38.30
CC(C(=O)N[C@H](CC(=O)[O-])C1=CC=C(F)C=C1F)[N@@H+](C)CC1=CC=CC=C1	REAL300004060234	1	49	0.0	-59.42	400.27	11.38	-48.04
C[NH+](C)CC1=CC=C(C(=O)N[C@H](CC(=O)[O-])C2=CC=C(F)C=C2F)C=N1	REAL300004060254	0	45	0.0	-71.00	379.20	9.45	-61.55
CCC[NH+](CCC)CCCC(=O)N[C@H](CC(=O)[O-])C1=CC=C(F)C=C1F	REAL300004060257	0	54	0.0	-56.21	413.41	10.94	-45.27
C[N@@H+]1CCOC(C(=O)N[C@H](CC(=O)[O-])C2=CC=C(F)C=C2F)C1	REAL300004060259	1	41	0.0	-55.02	332.63	7.36	-47.66
C[N@H+]1CCOC(C(=O)N[C@H](CC(=O)[O-])C2=CC=C(F)C=C2F)C1	REAL300004060259	1	41	0.0	-61.70	332.00	7.37	-54.33
CC(C)C1=[NH+]C=CN1CC(=O)N[C@H](CC(=O)[O-])C1=CC=C(F)C=C1F	REAL300004060266	1	44	0.0	-55.96	361.77	10.26	-45.70
O=C([O-])C[C@@H](NC(=O)C1=CC=C(C[NH+]2CCCC2)C=C1)C1=CC=C(F)C=C1F	REAL300004060278	0	50	0.0	-76.27	408.11	12.06	-64.21
C[NH+](C)CC1(C(=O)N[C@H](CC(=O)[O-])C2=CC=C(F)C=C2F)CC1	REAL300004060284	0	43	0.0	-49.54	344.57	9.37	-40.17
C[NH+](C)CCCCC(=O)N[C@H](CC(=O)[O-])C1=CC=C(F)C=C1F	REAL300004060291	0	45	0.0	-59.62	360.59	9.16	-50.46
CC1=C(C(=O)N[C@H](CC(=O)[O-])C2=CC=C(F)C=C2F)C=NN1C1=CC=[NH+]C=C1	REAL300004060308	1	44	0.0	-76.38	380.78	9.18	-67.20
O=C([O-])C[C@@H](NC(=O)C1=NOC(C[NH+]2CCCC2)=C1)C1=CC=C(F)C=C1F	REAL300004060320	1	46	0.0	-65.53	379.48	9.09	-56.44
C[NH+](C)CCC1=CC=C(C(=O)N[C@H](CC(=O)[O-])C2=CC=C(F)C=C2F)C=C1	REAL300004060321	0	49	0.0	-79.78	405.79	11.75	-68.03
CNC1=[NH+]C(C)=CC=C1C(=O)N[C@H](CC(=O)[O-])C1=CC=C(F)C=C1F	REAL300004060326	1	42	0.0	-56.27	354.51	8.41	-47.86
CCC[N@H+](C)CC(=O)N[C@H](CC(=O)[O-])C1=CC=C(F)C=C1F	REAL300004060333	0	42	0.0	-48.39	334.03	8.31	-40.08
CCC[N@@H+](C)CC(=O)N[C@H](CC(=O)[O-])C1=CC=C(F)C=C1F	REAL300004060333	1	42	0.0	-47.25	334.20	8.35	-38.90
C[N@H+](CC(=O)N[C@H](CC(=O)[O-])C1=CC=C(F)C=C1F)C1CCC1	REAL300004060347	0	43	0.0	-45.90	341.02	8.89	-37.01
C[N@@H+](CC(=O)N[C@H](CC(=O)[O-])C1=CC=C(F)C=C1F)C1CCC1	REAL300004060347	1	43	0.0	-45.71	341.33	8.99	-36.72
C[N@H+](CC(=O)N[C@H](CC(=O)[O-])C1=CC=C(F)C=C1F)CC(C)(C)C	REAL300004060370	0	48	0.0	-46.28	362.61	9.44	-36.84
C[N@@H+](CC(=O)N[C@H](CC(=O)[O-])C1=CC=C(F)C=C1F)CC(C)(C)C	REAL300004060370	1	48	0.0	-47.67	365.17	9.54	-38.13
C[N@H+](CCC1=CC=CC=C1)CC(=O)N[C@H](CC(=O)[O-])C1=CC=C(F)C=C1F	REAL300004060372	0	49	0.0	-59.88	404.40	11.87	-48.01
C[N@@H+](CCC1=CC=CC=C1)CC(=O)N[C@H](CC(=O)[O-])C1=CC=C(F)C=C1F	REAL300004060372	1	49	0.0	-50.36	394.34	11.47	-38.89
COCCOCC[N@H+](C)CCC(=O)N[C@H](CC(=O)[O-])C1=CC=C(F)C=C1F	REAL300004060373	0	53	0.0	-63.47	433.58	7.94	-55.53
COCCOCC[N@@H+](C)CCC(=O)N[C@H](CC(=O)[O-])C1=CC=C(F)C=C1F	REAL300004060373	1	53	0.0	-62.39	433.44	8.05	-54.34
CC[C@@H](C(=O)N[C@H](CC(=O)[O-])C1=CC=C(F)C=C1F)[NH+](C)C	REAL300004060376	0	42	0.0	-46.49	324.51	8.13	-38.36
C[N@@H+]1CCCC(O)(CC(=O)N[C@H](CC(=O)[O-])C2=CC=C(F)C=C2F)C1	REAL300004060378	0	47	0.0	-53.93	362.40	7.38	-46.55
C[N@H+]1CCCC(O)(CC(=O)N[C@H](CC(=O)[O-])C2=CC=C(F)C=C2F)C1	REAL300004060378	1	47	0.0	-47.26	365.49	7.34	-39.92
CCCCCC[N@H+](C)CC(=O)N[C@H](CC(=O)[O-])C1=CC=C(F)C=C1F	REAL300004060390	0	51	0.0	-49.39	398.53	10.65	-38.74
CCCCCC[N@@H+](C)CC(=O)N[C@H](CC(=O)[O-])C1=CC=C(F)C=C1F	REAL300004060390	1	51	0.0	-48.13	398.70	10.69	-37.44
O=C([O-])C[C@@H](NC(=O)C1=CC2=C[NH+]=CN2C=C1)C1=CC=C(F)C=C1F	REAL300004060404	1	38	0.0	-61.94	325.66	10.52	-51.42
C[N@H+](CC(=O)N[C@H](CC(=O)[O-])C1=CC=C(F)C=C1F)C1CCSC1	REAL300004060412	0	44	0.0	-62.11	364.48	9.67	-52.44
C[N@@H+](CC(=O)N[C@H](CC(=O)[O-])C1=CC=C(F)C=C1F)C1CCSC1	REAL300004060412	1	44	0.0	-64.86	364.48	9.64	-55.22
CC(C)[NH+]1CCN(CCC(=O)N[C@H](CC(=O)[O-])C2=CC=C(F)C=C2F)CC1	REAL300004060426	0	54	0.0	-58.68	405.20	7.72	-50.96
CC(C)N1CC[NH+](CCC(=O)N[C@H](CC(=O)[O-])C2=CC=C(F)C=C2F)CC1	REAL300004060426	1	54	0.0	-61.46	417.12	8.39	-53.07
CC(C)[NH+]1CCN(CCCC(=O)N[C@H](CC(=O)[O-])C2=CC=C(F)C=C2F)CC1	REAL300004060427	0	57	0.0	-67.61	442.23	9.30	-58.31
CC(C)N1CC[NH+](CCCC(=O)N[C@H](CC(=O)[O-])C2=CC=C(F)C=C2F)CC1	REAL300004060427	1	57	0.0	-55.71	428.63	8.75	-46.96
O=C([O-])C[C@@H](NC(=O)C1CCCC2CCC[N@@H+]21)C1=CC=C(F)C=C1F	REAL300004060428	0	47	0.0	-41.43	359.27	9.75	-31.68
O=C([O-])C[C@@H](NC(=O)C1CCCC2CCC[N@H+]21)C1=CC=C(F)C=C1F	REAL300004060428	1	47	0.0	-53.16	356.96	9.60	-43.56
C[NH+](C)CCN1C=C(C(=O)N[C@H](CC(=O)[O-])C2=CC=C(F)C=C2F)C=N1	REAL300004060430	0	46	0.0	-67.03	379.29	8.42	-58.61
CC(C(=O)N[C@H](CC(=O)[O-])C1=CC=C(F)C=C1F)[N@@H+]1CCC2=CC=CC=C2C1	REAL300004060438	1	50	0.0	-46.98	389.75	11.46	-35.52
CC(C(=O)N[C@H](CC(=O)[O-])C1=CC=C(F)C=C1F)[N@H+]1CCC2=CC=CC=C2C1	REAL300004060438	1	50	0.0	-59.20	400.16	11.87	-47.33
C[NH+](C)CCN1C=CC(C(=O)N[C@H](CC(=O)[O-])C2=CC=C(F)C=C2F)=N1	REAL300004060465	0	46	0.0	-77.31	389.96	8.95	-68.36
C[NH+](C)CCN1N=CC=C1C(=O)N[C@H](CC(=O)[O-])C1=CC=C(F)C=C1F	REAL300004060466	0	46	0.0	-55.93	359.21	8.76	-47.17
C[C@@H]1[C@H](C(=O)N[C@H](CC(=O)[O-])C2=CC=C(F)C=C2F)CC[N@@H+]1C	REAL300004060468	0	43	0.0	-57.32	331.28	8.00	-49.32
C[C@@H]1[C@H](C(=O)N[C@H](CC(=O)[O-])C2=CC=C(F)C=C2F)CC[N@H+]1C	REAL300004060468	1	43	0.0	-69.73	343.80	8.49	-61.24
CCC1=[NH+]C=CN1C(C)CC(=O)N[C@H](CC(=O)[O-])C1=CC=C(F)C=C1F	REAL300004060469	1	47	0.0	-58.17	391.34	10.53	-47.64
CC[C@@H]1[C@@H](C(=O)N[C@H](CC(=O)[O-])C2=CC=C(F)C=C2F)CC[N@@H+]1C	REAL300004060472	0	46	0.0	-67.39	362.22	9.07	-58.32
CC[C@@H]1[C@@H](C(=O)N[C@H](CC(=O)[O-])C2=CC=C(F)C=C2F)CC[N@H+]1C	REAL300004060472	1	46	0.0	-68.45	365.82	9.20	-59.25
CC1C[N@H+](C)CC(C(=O)N[C@H](CC(=O)[O-])C2=CC=C(F)C=C2F)O1	REAL300004060479	1	44	0.0	-61.93	353.43	8.20	-53.73
CC1C[N@@H+](C)CC(C(=O)N[C@H](CC(=O)[O-])C2=CC=C(F)C=C2F)O1	REAL300004060479	1	44	0.0	-62.69	346.21	7.77	-54.92
O=C([O-])C[C@@H](NC(=O)C[NH+]1CCCC1)C1=CC=C(F)C=C1F	REAL300004060485	0	40	0.0	-47.54	320.29	8.04	-39.50
CC1=[NH+]C=CN1CC(=O)N[C@H](CC(=O)[O-])C1=CC=C(F)C=C1F	REAL300004060487	1	38	0.0	-54.58	334.71	9.04	-45.54
CC(C[NH+]1CCOCC1)C(=O)N[C@H](CC(=O)[O-])C1=CC=C(F)C=C1F	REAL300004060489	0	47	0.0	-62.13	376.38	8.15	-53.98
CC1CC[NH+](CC(=O)N[C@H](CC(=O)[O-])C2=CC=C(F)C=C2F)CC1	REAL300004060508	0	46	0.0	-56.79	368.17	9.82	-46.97
CC[N@@H+]1CCOC(C(=O)N[C@H](CC(=O)[O-])C2=CC=C(F)C=C2F)C1	REAL300004060519	1	44	0.0	-62.56	360.86	8.41	-54.15
CC[N@H+]1CCOC(C(=O)N[C@H](CC(=O)[O-])C2=CC=C(F)C=C2F)C1	REAL300004060519	1	44	0.0	-49.34	352.89	8.34	-41.00
O=C([O-])C[C@@H](NC(=O)C1CC[N@@H+](C2CCCCC2)C1)C1=CC=C(F)C=C1F	REAL300004060548	0	53	0.0	-58.92	409.97	11.29	-47.63
O=C([O-])C[C@@H](NC(=O)C1CC[N@H+](C2CCCCC2)C1)C1=CC=C(F)C=C1F	REAL300004060548	1	53	0.0	-51.91	400.73	10.93	-40.98
C[N@@H+]1CCCC1CCC(=O)N[C@H](CC(=O)[O-])C1=CC=C(F)C=C1F	REAL300004060554	0	46	0.0	-70.05	372.52	9.91	-60.14
C[N@H+]1CCCC1CCC(=O)N[C@H](CC(=O)[O-])C1=CC=C(F)C=C1F	REAL300004060554	1	46	0.0	-55.78	356.95	9.04	-46.74
O=C([O-])C[C@@H](NC(=O)C1CCC2CCCC[N@@H+]21)C1=CC=C(F)C=C1F	REAL300004060565	0	47	0.0	-42.33	362.98	9.97	-32.36
O=C([O-])C[C@@H](NC(=O)C1CCC2CCCC[N@H+]21)C1=CC=C(F)C=C1F	REAL300004060565	1	47	0.0	-53.94	373.04	10.34	-43.60
CC[NH+](CC)CC(=O)N[C@H](CC(=O)[O-])C1=CC=C(F)C=C1F	REAL300004060584	0	42	0.0	-46.49	326.73	8.09	-38.40
CC(C)[NH+]1CCC(C(=O)N[C@H](CC(=O)[O-])C2=CC=C(F)C=C2F)CC1	REAL300004060586	0	49	0.0	-53.52	374.12	9.79	-43.73
O=C([O-])C[C@@H](NC(=O)C12CC[NH+](CC1)C2)C1=CC=C(F)C=C1F	REAL300004060652	0	41	0.0	-65.75	336.79	7.98	-57.77
CCC(C(=O)N[C@H](CC(=O)[O-])C1=CC=C(F)C=C1F)[NH+](C)C	REAL300004060655	0	42	0.0	-44.41	323.92	8.12	-36.29
O=C([O-])C[C@@H](NC(=O)C12CC[N@H+](C1)CCC2)C1=CC=C(F)C=C1F	REAL300004060662	0	44	0.0	-60.78	336.38	8.12	-52.66
O=C([O-])C[C@@H](NC(=O)C12CC[N@@H+](C1)CCC2)C1=CC=C(F)C=C1F	REAL300004060662	1	44	0.0	-67.14	347.21	8.63	-58.51
CC1CCC(C)[NH+]1CC(=O)N[C@H](CC(=O)[O-])C1=CC=C(F)C=C1F	REAL300004060697	0	46	0.0	-51.87	354.72	9.45	-42.42
C[NH+](C)CC1=CC=CC(C(=O)N[C@H](CC(=O)[O-])C2=CC=C(F)C=C2F)=C1	REAL300004060698	0	46	0.0	-69.47	383.43	10.93	-58.54
C#CC[NH+]1CCC(C(=O)N[C@H](CC(=O)[O-])C2=CC=C(F)C=C2F)CC1	REAL300004060745	0	45	0.0	-58.25	364.46	9.75	-48.50
CC[NH+]1CCN(CCC(=O)N[C@H](CC(=O)[O-])C2=CC=C(F)C=C2F)CC1	REAL300004060747	0	51	0.0	-57.63	393.06	7.56	-50.07
CCN1CC[NH+](CCC(=O)N[C@H](CC(=O)[O-])C2=CC=C(F)C=C2F)CC1	REAL300004060747	1	51	0.0	-52.43	393.82	7.67	-44.76
CC(C)[N@H+](C)CC(=O)N[C@H](CC(=O)[O-])C1=CC=C(F)C=C1F	REAL300004060748	0	42	0.0	-44.68	329.36	8.13	-36.55
CC(C)[N@@H+](C)CC(=O)N[C@H](CC(=O)[O-])C1=CC=C(F)C=C1F	REAL300004060748	1	42	0.0	-55.13	339.68	8.64	-46.49
CC(C)C1=[NH+]C=CN1CCC(=O)N[C@H](CC(=O)[O-])C1=CC=C(F)C=C1F	REAL300004060753	1	47	0.0	-57.37	390.68	10.58	-46.79
CC[N@H+](CC(=O)N[C@H](CC(=O)[O-])C1=CC=C(F)C=C1F)C1CC1	REAL300004060760	0	43	0.0	-52.92	353.87	9.46	-43.46
CC[N@@H+](CC(=O)N[C@H](CC(=O)[O-])C1=CC=C(F)C=C1F)C1CC1	REAL300004060760	1	43	0.0	-44.78	341.16	8.98	-35.80
CC(C(=O)N[C@H](CC(=O)[O-])C1=CC=C(F)C=C1F)[NH+]1CCCCCC1	REAL300004060783	0	49	0.0	-54.88	374.72	9.79	-45.09
C[N@@H+]1CCC[C@H]1C(=O)N[C@H](CC(=O)[O-])C1=CC=C(F)C=C1F	REAL300004060786	0	40	0.0	-46.88	320.93	7.96	-38.92
C[N@H+]1CCC[C@H]1C(=O)N[C@H](CC(=O)[O-])C1=CC=C(F)C=C1F	REAL300004060786	1	40	0.0	-49.66	315.24	7.55	-42.11
CC(C)(C)[NH2+]CC(=O)N[C@H](CC(=O)[O-])C1=CC=C(F)C=C1F	REAL300004060850	0	42	0.0	-46.07	333.91	6.65	-39.42
CC[NH+](CC)CC1=CC=C(C(=O)N[C@H](CC(=O)[O-])C2=CC=C(F)C=C2F)O1	REAL300004060852	0	49	0.0	-60.43	390.99	9.90	-50.53
O=C([O-])C[C@@H](NC(=O)CCCC[NH+]1CCCC1)C1=CC=C(F)C=C1F	REAL300004060853	0	49	0.0	-57.81	386.54	10.33	-47.48
C[N@H+](CC(=O)N[C@H](CC(=O)[O-])C1=CC=C(F)C=C1F)CC1=CC=CC=C1	REAL300004060855	1	46	0.0	-62.23	381.80	11.02	-51.21
C[N@@H+](CC(=O)N[C@H](CC(=O)[O-])C1=CC=C(F)C=C1F)CC1=CC=CC=C1	REAL300004060855	1	46	0.0	-50.01	371.61	10.53	-39.48
O=C([O-])C[C@@H](NC(=O)C1=CN(C2=CC=[NH+]C=C2)N=C1)C1=CC=C(F)C=C1F	REAL300004060879	1	41	0.0	-66.24	354.53	8.47	-57.77
C[NH+](C)CC1=CC(C(=O)N[C@H](CC(=O)[O-])C2=CC=C(F)C=C2F)=NO1	REAL300004060898	1	42	0.0	-67.60	354.34	8.05	-59.55
CC(C)[N@@H+]1CCCC1C(=O)N[C@H](CC(=O)[O-])C1=CC=C(F)C=C1F	REAL300004060911	0	46	0.0	-63.91	344.38	9.98	-53.93
CC(C)[N@H+]1CCCC1C(=O)N[C@H](CC(=O)[O-])C1=CC=C(F)C=C1F	REAL300004060911	1	46	0.0	-47.29	347.74	9.31	-37.98
C[NH+]1CCC(OCC(=O)N[C@H](CC(=O)[O-])C2=CC=C(F)C=C2F)CC1	REAL300004060927	0	47	0.0	-63.52	374.75	8.99	-54.53
O=C([O-])C[C@@H](NC(=O)C1=CC=C(C[NH+]2CCCCC2)O1)C1=CC=C(F)C=C1F	REAL300004060931	0	50	0.0	-60.81	400.30	10.59	-50.22
CCC[N@@H+]1CCCC(C(=O)N[C@H](CC(=O)[O-])C2=CC=C(F)C=C2F)C1	REAL300004061064	0	49	0.0	-45.84	372.68	10.15	-35.69
CCC[N@H+]1CCCC(C(=O)N[C@H](CC(=O)[O-])C2=CC=C(F)C=C2F)C1	REAL300004061064	1	49	0.0	-56.32	382.55	10.65	-45.67
O=C([O-])C[C@@H](NC(=O)C[NH+]1CCC(CO)CC1)C1=CC=C(F)C=C1F	REAL300004061086	1	47	0.0	-58.48	378.67	6.61	-51.87
CC(C)[N@@H+]1CCCC(C(=O)N[C@H](CC(=O)[O-])C2=CC=C(F)C=C2F)C1	REAL300004061247	0	49	0.0	-50.46	373.62	9.70	-40.76
CC(C)[N@H+]1CCCC(C(=O)N[C@H](CC(=O)[O-])C2=CC=C(F)C=C2F)C1	REAL300004061247	1	49	0.0	-51.87	374.38	9.81	-42.06
C[N@@H+]1CC(C(=O)N[C@H](CC(=O)[O-])C2=CC=C(F)C=C2F)C(C(F)(F)F)C1	REAL300004061248	0	43	0.0	-73.76	351.38	9.16	-64.60
C[N@H+]1CC(C(=O)N[C@H](CC(=O)[O-])C2=CC=C(F)C=C2F)C(C(F)(F)F)C1	REAL300004061248	1	43	0.0	-69.56	350.18	9.33	-60.23
CC1=C(C)[NH+]=C(CCC(=O)N[C@H](CC(=O)[O-])C2=CC=C(F)C=C2F)N1	REAL300004061269	1	44	0.0	-48.23	365.44	8.30	-39.93
C[NH+](C)CCC1=CC=CC(C(=O)N[C@H](CC(=O)[O-])C2=CC=C(F)C=C2F)=C1	REAL300004061628	0	49	0.0	-72.22	405.92	11.75	-60.47
C[NH+](C)CCOC1=CC=C(C(=O)N[C@H](CC(=O)[O-])C2=CC=C(F)C=C2F)C=C1	REAL300004061634	0	50	0.0	-77.24	413.10	10.70	-66.54
C[NH+](C)[C@H]1C[C@H](C(=O)N[C@H](CC(=O)[O-])C2=CC=C(F)C=C2F)C1	REAL300004061746	0	43	0.0	-68.84	354.81	9.17	-59.67
C[NH+](C)[C@H]1CC[C@@H](C(=O)N[C@H](CC(=O)[O-])C2=CC=C(F)C=C2F)CC1	REAL300004061750	0	49	0.0	-50.43	376.31	10.04	-40.39
CC1=[NH+]C=C2C=CC(C(=O)N[C@H](CC(=O)[O-])C3=CC=C(F)C=C3F)=CN12	REAL300004061754	0	41	0.0	-53.40	346.56	10.21	-43.19
CC(C)C[N@@H+]1CCCC(C(=O)N[C@H](CC(=O)[O-])C2=CC=C(F)C=C2F)C1	REAL300004061803	0	52	0.0	-61.57	406.14	11.08	-50.49
CC(C)C[N@H+]1CCCC(C(=O)N[C@H](CC(=O)[O-])C2=CC=C(F)C=C2F)C1	REAL300004061803	1	52	0.0	-56.81	399.96	11.33	-45.48
CC[N@@H+]1CCCC(C(=O)N[C@H](CC(=O)[O-])C2=CC=C(F)C=C2F)C1	REAL300004061804	0	46	0.0	-51.28	356.96	9.20	-42.08
CC[N@H+]1CCCC(C(=O)N[C@H](CC(=O)[O-])C2=CC=C(F)C=C2F)C1	REAL300004061804	1	46	0.0	-57.74	360.03	9.85	-47.89
C[N@@H+]1CCCC(C(=O)N[C@H](CC(=O)[O-])C2=CC=C(F)C=C2F)C1	REAL300004061809	0	43	0.0	-53.29	339.30	8.55	-44.74
C[N@H+]1CCCC(C(=O)N[C@H](CC(=O)[O-])C2=CC=C(F)C=C2F)C1	REAL300004061809	1	43	0.0	-56.85	343.38	9.25	-47.60
C[NH+](C)CC1=CC=C(C(=O)N[C@H](CC(=O)[O-])C2=CC=C(F)C=C2F)O1	REAL300004061811	1	43	0.0	-61.94	359.75	8.81	-53.13
O=C([O-])C[C@@H](NC(=O)C12CC(C1)C[N@@H+]2C1CC1)C1=CC=C(F)C=C1F	REAL300004061819	0	45	0.0	-60.58	350.34	10.17	-50.41
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C[NH+](C)CC1=CC=CC(C(=O)N[C@@H](CC(=O)[O-])C2=CC=C(F)C=C2F)=C1	REAL300004064514	0	46	0.0	-73.42	383.34	10.89	-62.53
C#CC[NH+]1CCC(C(=O)N[C@@H](CC(=O)[O-])C2=CC=C(F)C=C2F)CC1	REAL300004064561	0	45	0.0	-71.35	374.65	10.20	-61.15
CC[NH+]1CCN(CCC(=O)N[C@@H](CC(=O)[O-])C2=CC=C(F)C=C2F)CC1	REAL300004064563	0	51	0.0	-68.14	402.61	7.90	-60.24
CCN1CC[NH+](CCC(=O)N[C@@H](CC(=O)[O-])C2=CC=C(F)C=C2F)CC1	REAL300004064563	1	51	0.0	-61.79	404.11	7.91	-53.88
CC(C)[N@H+](C)CC(=O)N[C@@H](CC(=O)[O-])C1=CC=C(F)C=C1F	REAL300004064564	0	42	0.0	-57.13	339.59	8.60	-48.53
CC(C)[N@@H+](C)CC(=O)N[C@@H](CC(=O)[O-])C1=CC=C(F)C=C1F	REAL300004064564	1	42	0.0	-55.95	339.60	8.60	-47.35
CC(C)C1=[NH+]C=CN1CCC(=O)N[C@@H](CC(=O)[O-])C1=CC=C(F)C=C1F	REAL300004064569	1	47	0.0	-58.93	390.58	10.53	-48.40
CC[N@H+](CC(=O)N[C@@H](CC(=O)[O-])C1=CC=C(F)C=C1F)C1CC1	REAL300004064576	0	43	0.0	-54.36	354.35	9.37	-44.99
CC[N@@H+](CC(=O)N[C@@H](CC(=O)[O-])C1=CC=C(F)C=C1F)C1CC1	REAL300004064576	1	43	0.0	-54.82	351.21	9.39	-45.43
CC(C(=O)N[C@@H](CC(=O)[O-])C1=CC=C(F)C=C1F)[NH+]1CCCCCC1	REAL300004064599	0	49	0.0	-51.95	374.15	9.83	-42.12
C[N@@H+]1CCC[C@H]1C(=O)N[C@@H](CC(=O)[O-])C1=CC=C(F)C=C1F	REAL300004064602	0	40	0.0	-56.28	328.52	8.36	-47.92
C[N@H+]1CCC[C@H]1C(=O)N[C@@H](CC(=O)[O-])C1=CC=C(F)C=C1F	REAL300004064602	1	40	0.0	-51.43	325.46	7.82	-43.61
CC(C)(C)[NH2+]CC(=O)N[C@@H](CC(=O)[O-])C1=CC=C(F)C=C1F	REAL300004064666	0	42	0.0	-57.81	344.12	7.12	-50.69
CC[NH+](CC)CC1=CC=C(C(=O)N[C@@H](CC(=O)[O-])C2=CC=C(F)C=C2F)O1	REAL300004064668	0	49	0.0	-70.58	404.64	10.58	-60.00
O=C([O-])C[C@H](NC(=O)CCCC[NH+]1CCCC1)C1=CC=C(F)C=C1F	REAL300004064669	0	49	0.0	-68.41	396.51	10.69	-57.72
C[N@H+](CC(=O)N[C@@H](CC(=O)[O-])C1=CC=C(F)C=C1F)CC1=CC=CC=C1	REAL300004064671	1	46	0.0	-62.42	381.83	10.97	-51.45
C[N@@H+](CC(=O)N[C@@H](CC(=O)[O-])C1=CC=C(F)C=C1F)CC1=CC=CC=C1	REAL300004064671	1	46	0.0	-59.68	381.93	11.00	-48.68
O=C([O-])C[C@H](NC(=O)C1=CN(C2=CC=[NH+]C=C2)N=C1)C1=CC=C(F)C=C1F	REAL300004064695	1	41	0.0	-74.58	364.50	8.83	-65.75
C[NH+](C)CC1=CC(C(=O)N[C@@H](CC(=O)[O-])C2=CC=C(F)C=C2F)=NO1	REAL300004064714	1	42	0.0	-76.49	364.59	8.32	-68.17
CC(C)[N@@H+]1CCCC1C(=O)N[C@@H](CC(=O)[O-])C1=CC=C(F)C=C1F	REAL300004064727	0	46	0.0	-60.51	348.69	8.90	-51.61
CC(C)[N@H+]1CCCC1C(=O)N[C@@H](CC(=O)[O-])C1=CC=C(F)C=C1F	REAL300004064727	1	46	0.0	-51.62	351.72	9.19	-42.43
C[NH+]1CCC(OCC(=O)N[C@@H](CC(=O)[O-])C2=CC=C(F)C=C2F)CC1	REAL300004064743	0	47	0.0	-73.15	385.42	9.37	-63.78
O=C([O-])C[C@H](NC(=O)C1=CC=C(C[NH+]2CCCCC2)O1)C1=CC=C(F)C=C1F	REAL300004064747	0	50	0.0	-73.00	410.26	10.97	-62.03
CCC[N@@H+]1CCCC(C(=O)N[C@@H](CC(=O)[O-])C2=CC=C(F)C=C2F)C1	REAL300004064880	0	49	0.0	-57.82	380.51	10.51	-47.31
CCC[N@H+]1CCCC(C(=O)N[C@@H](CC(=O)[O-])C2=CC=C(F)C=C2F)C1	REAL300004064880	1	49	0.0	-54.73	382.47	10.60	-44.13
O=C([O-])C[C@H](NC(=O)C[NH+]1CCC(CO)CC1)C1=CC=C(F)C=C1F	REAL300004064902	1	47	0.0	-57.76	379.00	6.59	-51.17
CC(C)[N@@H+]1CCCC(C(=O)N[C@@H](CC(=O)[O-])C2=CC=C(F)C=C2F)C1	REAL300004065063	0	49	0.0	-62.71	383.83	10.17	-52.54
CC(C)[N@H+]1CCCC(C(=O)N[C@@H](CC(=O)[O-])C2=CC=C(F)C=C2F)C1	REAL300004065063	1	49	0.0	-59.73	384.11	10.10	-49.63
C[N@@H+]1CC(C(=O)N[C@@H](CC(=O)[O-])C2=CC=C(F)C=C2F)C(C(F)(F)F)C1	REAL300004065064	0	43	0.0	-63.88	353.41	8.66	-55.22
C[N@H+]1CC(C(=O)N[C@@H](CC(=O)[O-])C2=CC=C(F)C=C2F)C(C(F)(F)F)C1	REAL300004065064	1	43	0.0	-75.07	353.68	8.84	-66.23
CC1=C(C)[NH+]=C(CCC(=O)N[C@@H](CC(=O)[O-])C2=CC=C(F)C=C2F)N1	REAL300004065085	1	44	0.0	-57.38	375.71	8.56	-48.82
C[NH+](C)CCC1=CC=CC(C(=O)N[C@@H](CC(=O)[O-])C2=CC=C(F)C=C2F)=C1	REAL300004065444	0	49	0.0	-74.36	406.05	11.59	-62.77
C[NH+](C)CCOC1=CC=C(C(=O)N[C@@H](CC(=O)[O-])C2=CC=C(F)C=C2F)C=C1	REAL300004065450	0	50	0.0	-76.16	413.47	10.57	-65.59
C[NH+](C)[C@H]1C[C@H](C(=O)N[C@@H](CC(=O)[O-])C2=CC=C(F)C=C2F)C1	REAL300004065562	0	43	0.0	-62.69	354.73	9.12	-53.57
C[NH+](C)[C@H]1CC[C@@H](C(=O)N[C@@H](CC(=O)[O-])C2=CC=C(F)C=C2F)CC1	REAL300004065566	0	49	0.0	-52.99	377.29	10.06	-42.93
CC1=[NH+]C=C2C=CC(C(=O)N[C@@H](CC(=O)[O-])C3=CC=C(F)C=C3F)=CN12	REAL300004065570	0	41	0.0	-62.93	356.78	10.69	-52.24
CC(C)C[N@@H+]1CCCC(C(=O)N[C@@H](CC(=O)[O-])C2=CC=C(F)C=C2F)C1	REAL300004065619	0	52	0.0	-57.94	397.56	11.23	-46.71
CC(C)C[N@H+]1CCCC(C(=O)N[C@@H](CC(=O)[O-])C2=CC=C(F)C=C2F)C1	REAL300004065619	1	52	0.0	-53.73	400.58	11.18	-42.55
CC[N@@H+]1CCCC(C(=O)N[C@@H](CC(=O)[O-])C2=CC=C(F)C=C2F)C1	REAL300004065620	0	46	0.0	-57.75	359.92	9.83	-47.92
CC[N@H+]1CCCC(C(=O)N[C@@H](CC(=O)[O-])C2=CC=C(F)C=C2F)C1	REAL300004065620	1	46	0.0	-62.26	367.67	9.67	-52.59
C[N@@H+]1CCCC(C(=O)N[C@@H](CC(=O)[O-])C2=CC=C(F)C=C2F)C1	REAL300004065625	0	43	0.0	-65.19	350.32	8.91	-56.28
C[N@H+]1CCCC(C(=O)N[C@@H](CC(=O)[O-])C2=CC=C(F)C=C2F)C1	REAL300004065625	1	43	0.0	-63.88	350.01	8.99	-54.89
C[NH+](C)CC1=CC=C(C(=O)N[C@@H](CC(=O)[O-])C2=CC=C(F)C=C2F)O1	REAL300004065627	1	43	0.0	-73.38	368.98	8.99	-64.39
O=C([O-])C[C@H](NC(=O)C12CC(C1)C[N@@H+]2C1CC1)C1=CC=C(F)C=C1F	REAL300004065635	0	45	0.0	-61.62	359.23	9.87	-51.75
O=C([O-])C[C@H](NC(=O)C12CC(C1)C[N@H+]2C1CC1)C1=CC=C(F)C=C1F	REAL300004065635	1	45	0.0	-66.78	355.24	9.98	-56.80
CC(C)C1C(C2=CC=CC=C2)CCN1C(=O)C[N@@H+]1CCCC(C(=O)[O-])C1	REAL300004065809	0	56	0.0	-48.05	383.43	11.36	-36.69
CC(C)C1C(C2=CC=CC=C2)CCN1C(=O)C[N@H+]1CCCC(C(=O)[O-])C1	REAL300004065809	1	56	0.0	-44.29	398.85	11.92	-32.37
O=C([O-])C1CCC[N@H+](CC(=O)N2C[C@@H]3CCC[C@]3(C(F)(F)F)C2)C1	REAL300004065928	0	47	0.0	-49.22	351.39	9.72	-39.50
O=C([O-])C1CCC[N@@H+](CC(=O)N2C[C@@H]3CCC[C@]3(C(F)(F)F)C2)C1	REAL300004065928	1	47	0.0	-49.46	356.84	9.71	-39.75
CSC1(CNC(=O)C[N@@H+]2CCCC(C(=O)[O-])C2)CCCCC1	REAL300004066050	0	50	0.0	-44.45	361.32	8.53	-35.92
CSC1(CNC(=O)C[N@H+]2CCCC(C(=O)[O-])C2)CCCCC1	REAL300004066050	1	50	0.0	-46.01	367.20	8.56	-37.45
O=C([O-])CC(NC(=O)C1CC[NH+](CC2=CC=CC=C2)CC1)C1CCCC1	REAL300004067179	0	56	0.0	-81.49	413.70	11.55	-69.94
O=C([O-])CC(NC(=O)C1CC[NH+](C2CC2)CC1)C1CCCC1	REAL300004068514	0	50	0.0	-65.06	364.53	9.62	-55.44
CC1=[NH+]C=C2CCC(C(=O)NC(CC(=O)[O-])C3CCCC3)CN21	REAL300004068537	1	48	0.0	-58.40	359.92	9.44	-48.96
CC1=NC(C[NH+]2CCC(C(=O)NC(CC(=O)[O-])C3CCCC3)CC2)=CS1	REAL300004068598	1	55	0.0	-77.75	420.22	9.56	-68.19
CC(C(=O)NC(CC(=O)[O-])C1CCCC1)N1CC[NH+](C)CC1	REAL300004068599	1	51	0.0	-63.07	363.34	6.73	-56.34
C[NH+](C)CCOC1=CC=C(CCC(=O)NC(CC(=O)[O-])C2CCCC2)C=C1	REAL300004068670	0	59	0.0	-80.48	446.10	11.10	-69.38
C[N@H+](CC1=CC=CC=C1)CC1=CC=CC(C(=O)NC(CC(=O)[O-])C2CCCC2)=C1	REAL300004068675	0	59	0.0	-81.59	447.26	13.41	-68.18
C[N@@H+](CC1=CC=CC=C1)CC1=CC=CC(C(=O)NC(CC(=O)[O-])C2CCCC2)=C1	REAL300004068675	1	59	0.0	-69.18	447.19	13.76	-55.42
O=C([O-])CC(NC(=O)C1=CN2C=[NH+]C=C2C=C1)C1CCCC1	REAL300004068727	0	41	0.0	-74.08	322.48	9.84	-64.24
C[NH+](C)CC1(C(=O)NC(CC(=O)[O-])C2CCCC2)CCCCC1	REAL300004068752	0	55	0.0	-44.12	372.12	10.12	-34.00
C[N@H+](CCC(=O)NC(CC(=O)[O-])C1CCCC1)C1CCCCC1	REAL300004068755	0	55	0.0	-74.22	390.44	9.94	-64.28
C[N@@H+](CCC(=O)NC(CC(=O)[O-])C1CCCC1)C1CCCCC1	REAL300004068755	1	55	0.0	-74.43	390.44	9.95	-64.48
O=C([O-])CC(NC(=O)C1=CC=C(NC2=CC=[NH+]C=C2)C=C1)C1CCCC1	REAL300004068816	0	49	0.0	-78.58	383.26	8.90	-69.68
O=C([O-])CC(NC(=O)C1CCC([NH+]2CCOCC2)CC1)C1CCCC1	REAL300004068832	0	57	0.0	-82.37	403.84	8.59	-73.78
CC1=[NH+]C=CN1CCCC(=O)NC(CC(=O)[O-])C1CCCC1	REAL300004068860	1	47	0.0	-71.09	363.28	9.21	-61.88
O=C([O-])CC(NC(=O)CCCC[NH+]1CCOCC1)C1CCCC1	REAL300004068861	1	53	0.0	-78.73	390.29	7.94	-70.79
CC[N@H+](CC1=CC=C(C(=O)NC(CC(=O)[O-])C2CCCC2)C=C1)C(C)C	REAL300004068862	0	58	0.0	-77.00	420.62	11.36	-65.64
CC[N@@H+](CC1=CC=C(C(=O)NC(CC(=O)[O-])C2CCCC2)C=C1)C(C)C	REAL300004068862	1	58	0.0	-74.47	411.51	10.97	-63.50
O=C([O-])CC(NC(=O)C1CC[N@H+](CC2=CC=CC=C2)C1)C1CCCC1	REAL300004068880	0	53	0.0	-56.53	398.36	11.06	-45.47
O=C([O-])CC(NC(=O)C1CC[N@@H+](CC2=CC=CC=C2)C1)C1CCCC1	REAL300004068880	1	53	0.0	-62.82	397.95	10.71	-52.11
O=C([O-])CC(NC(=O)C1CC[NH+](C2CCSC2)CC1)C1CCCC1	REAL300004068881	0	54	0.0	-83.83	392.13	9.89	-73.94
O=C([O-])CC(NC(=O)CC1([NH+]2CCOCC2)CCCC1)C1CCCC1	REAL300004068909	0	57	0.0	-75.95	385.24	7.98	-67.97
CC(C(=O)NC(CC(=O)[O-])C1CCCC1)[N@H+](C)CC1=CC=CC=C1	REAL300004068914	0	52	0.0	-52.75	387.14	10.61	-42.14
CC(C(=O)NC(CC(=O)[O-])C1CCCC1)[N@@H+](C)CC1=CC=CC=C1	REAL300004068914	1	52	0.0	-55.00	388.55	10.33	-44.67
O=C([O-])CC(NC(=O)C1CCC[N@H+](CCC2=CC=CC=C2)C1)C1CCCC1	REAL300004068922	0	59	0.0	-67.11	429.50	12.57	-54.54
O=C([O-])CC(NC(=O)C1CCC[N@@H+](CCC2=CC=CC=C2)C1)C1CCCC1	REAL300004068922	1	59	0.0	-55.43	429.39	12.92	-42.51
C[NH+](C)CC1=CC=C(C(=O)NC(CC(=O)[O-])C2CCCC2)C=N1	REAL300004068938	0	48	0.0	-70.88	365.22	8.15	-62.73
CCC[NH+](CCC)CCCC(=O)NC(CC(=O)[O-])C1CCCC1	REAL300004068945	0	57	0.0	-74.46	410.22	10.30	-64.16
CC(C)C1=[NH+]C=CN1CC(=O)NC(CC(=O)[O-])C1CCCC1	REAL300004068952	1	47	0.0	-53.79	358.94	9.01	-44.78
O=C([O-])CC(NC(=O)C1=CC=C(C[NH+]2CCCC2)C=C1)C1CCCC1	REAL300004068965	0	53	0.0	-79.46	397.59	10.91	-68.55
O=C([O-])CC(NC(=O)C1=CC=CC(C[NH+]2CCCCC2)=C1)C1CCCC1	REAL300004068970	0	56	0.0	-69.80	414.37	11.61	-58.19
CCN1CCC([NH+]2CCC(C(=O)NC(CC(=O)[O-])C3CCCC3)CC2)CC1	REAL300004068976	0	64	0.0	-78.48	446.34	9.13	-69.35
CC1C[NH+](CC2=CC=C(C(=O)NC(CC(=O)[O-])C3CCCC3)C=C2)CC(C)O1	REAL300004068983	1	60	0.0	-82.34	447.42	10.66	-71.68
O=C([O-])CC(NC(=O)CC1C[N@H+](CC2=CC=CC=C2)CCO1)C1CCCC1	REAL300004068994	1	57	0.0	-74.92	421.93	10.82	-64.10
O=C([O-])CC(NC(=O)CC1C[N@@H+](CC2=CC=CC=C2)CCO1)C1CCCC1	REAL300004068994	1	57	0.0	-73.87	426.84	11.28	-62.59
CC1=C(C(=O)NC(CC(=O)[O-])C2CCCC2)C=NN1C1=CC=[NH+]C=C1	REAL300004069010	1	47	0.0	-81.56	367.37	8.27	-73.29
O=C([O-])CC(NC(=O)C1=CC=C(C[NH+]2CCCCC2)C=C1)C1CCCC1	REAL300004069013	0	56	0.0	-79.48	414.33	11.62	-67.86
O=C([O-])CC(NC(=O)C1=NOC(C[NH+]2CCCC2)=C1)C1CCCC1	REAL300004069024	1	49	0.0	-78.24	375.73	8.42	-69.82
C[NH+](C)CCC1=CC=C(C(=O)NC(CC(=O)[O-])C2CCCC2)C=C1	REAL300004069025	0	52	0.0	-84.35	395.03	10.62	-73.73
CNC1=[NH+]C(C)=CC=C1C(=O)NC(CC(=O)[O-])C1CCCC1	REAL300004069030	1	45	0.0	-54.46	340.66	7.62	-46.84
O=C([O-])CC(NC(=O)C1C[N@H+](CC2=CC=CC=C2)CCO1)C1CCCC1	REAL300004069031	1	54	0.0	-80.48	399.01	10.17	-70.31
O=C([O-])CC(NC(=O)C1C[N@@H+](CC2=CC=CC=C2)CCO1)C1CCCC1	REAL300004069031	1	54	0.0	-63.27	399.12	10.49	-52.78
CC(C(=O)NC(CC(=O)[O-])C1CCCC1)[NH+]1CCC(CC2=CC=CC=C2)CC1	REAL300004069041	0	62	0.0	-70.11	450.50	12.78	-57.33
CC(C(=O)NC(CC(=O)[O-])C1CCCC1)[NH+]1CCSCC1	REAL300004069070	1	47	0.0	-69.08	347.43	8.21	-60.87
C[N@H+](CCC1=CC=CC=C1)CC(=O)NC(CC(=O)[O-])C1CCCC1	REAL300004069077	0	52	0.0	-54.66	390.00	10.99	-43.67
C[N@@H+](CCC1=CC=CC=C1)CC(=O)NC(CC(=O)[O-])C1CCCC1	REAL300004069077	1	52	0.0	-54.95	393.30	11.02	-43.93
COCCOCC[N@H+](C)CCC(=O)NC(CC(=O)[O-])C1CCCC1	REAL300004069078	0	56	0.0	-73.54	420.14	6.99	-66.55
COCCOCC[N@@H+](C)CCC(=O)NC(CC(=O)[O-])C1CCCC1	REAL300004069078	1	56	0.0	-75.42	420.20	6.97	-68.45
C[N@@H+]1CCCC(O)(CC(=O)NC(CC(=O)[O-])C2CCCC2)C1	REAL300004069081	0	50	0.0	-60.07	358.29	6.96	-53.11
C[N@H+]1CCCC(O)(CC(=O)NC(CC(=O)[O-])C2CCCC2)C1	REAL300004069081	1	50	0.0	-60.35	348.43	6.81	-53.54
O=C([O-])CC(NC(=O)CCC[NH+]1CCN(C2=CC=CC=C2)CC1)C1CCCC1	REAL300004069088	0	61	0.0	-79.53	446.32	10.49	-69.04
CCCCCC[N@H+](C)CC(=O)NC(CC(=O)[O-])C1CCCC1	REAL300004069090	0	54	0.0	-53.25	397.89	10.34	-42.91
CCCCCC[N@@H+](C)CC(=O)NC(CC(=O)[O-])C1CCCC1	REAL300004069090	1	54	0.0	-52.83	394.58	10.31	-42.52
O=C([O-])CC(NC(=O)C1=CC2=C[NH+]=CN2C=C1)C1CCCC1	REAL300004069100	1	41	0.0	-81.19	322.76	9.84	-71.35
C[N@H+](CC(=O)NC(CC(=O)[O-])C1CCCC1)C1CCSC1	REAL300004069116	0	47	0.0	-51.28	352.86	8.77	-42.51
C[N@@H+](CC(=O)NC(CC(=O)[O-])C1CCCC1)C1CCSC1	REAL300004069116	1	47	0.0	-53.11	350.96	9.08	-44.03
CC(C)[NH+]1CCN(CCC(=O)NC(CC(=O)[O-])C2CCCC2)CC1	REAL300004069129	0	57	0.0	-65.17	406.67	7.76	-57.41
CC(C)N1CC[NH+](CCC(=O)NC(CC(=O)[O-])C2CCCC2)CC1	REAL300004069129	1	57	0.0	-55.86	403.44	7.63	-48.23
CC(C)[NH+]1CCN(CCCC(=O)NC(CC(=O)[O-])C2CCCC2)CC1	REAL300004069130	0	60	0.0	-72.83	428.88	8.33	-64.50
CC(C)N1CC[NH+](CCCC(=O)NC(CC(=O)[O-])C2CCCC2)CC1	REAL300004069130	1	60	0.0	-75.00	425.48	8.08	-66.92
O=C([O-])CC(NC(=O)C1CCCC2CCC[N@@H+]21)C1CCCC1	REAL300004069131	0	50	0.0	-61.76	356.49	9.10	-52.66
O=C([O-])CC(NC(=O)C1CCCC2CCC[N@H+]21)C1CCCC1	REAL300004069131	1	50	0.0	-52.84	338.42	9.26	-43.58
C[NH+](C)CCN1C=C(C(=O)NC(CC(=O)[O-])C2CCCC2)C=N1	REAL300004069133	0	49	0.0	-76.06	377.58	8.16	-67.90
CC1=CC=CC(N2CC[NH+](CCC(=O)NC(CC(=O)[O-])C3CCCC3)CC2)=C1	REAL300004069136	0	61	0.0	-77.84	446.23	10.36	-67.48
O=C([O-])CC(NC(=O)CC[NH+]1CCN(C2=CC=CC=C2)CC1)C1CCCC1	REAL300004069138	0	58	0.0	-77.85	424.82	9.69	-68.16
O=C([O-])CC(NC(=O)C1CCC[N@H+](CC2=CC=CN=C2)C1)C1CCCC1	REAL300004069140	0	55	0.0	-75.19	408.64	9.78	-65.41
O=C([O-])CC(NC(=O)C1CCC[N@@H+](CC2=CC=CN=C2)C1)C1CCCC1	REAL300004069140	1	55	0.0	-62.20	411.51	9.74	-52.46
CC(C(=O)NC(CC(=O)[O-])C1CCCC1)[N@@H+]1CCC2=CC=CC=C2C1	REAL300004069145	1	53	0.0	-54.85	386.08	11.09	-43.76
CC(C(=O)NC(CC(=O)[O-])C1CCCC1)[N@H+]1CCC2=CC=CC=C2C1	REAL300004069145	1	53	0.0	-50.36	387.02	11.17	-39.19
O=C([O-])CC(NC(=O)CC1CC[N@H+](CC2=CC=CC=C2)C1)C1CCCC1	REAL300004069168	0	56	0.0	-66.52	415.93	11.73	-54.79
O=C([O-])CC(NC(=O)CC1CC[N@@H+](CC2=CC=CC=C2)C1)C1CCCC1	REAL300004069168	1	56	0.0	-79.68	417.85	11.58	-68.10
C[NH+](C)CCN1C=CC(C(=O)NC(CC(=O)[O-])C2CCCC2)=N1	REAL300004069181	0	49	0.0	-85.40	379.07	7.81	-77.59
C[NH+](C)CCN1N=CC=C1C(=O)NC(CC(=O)[O-])C1CCCC1	REAL300004069182	0	49	0.0	-57.19	370.09	8.67	-48.52
CCC1=[NH+]C=CN1C(C)CC(=O)NC(CC(=O)[O-])C1CCCC1	REAL300004069183	1	50	0.0	-67.58	377.98	9.57	-58.01
O=C([O-])CC(NC(=O)C1CCC[N@H+](CC2=CC=CC(F)=C2)C1)C1CCCC1	REAL300004069196	0	56	0.0	-60.57	419.96	11.75	-48.82
O=C([O-])CC(NC(=O)C1CCC[N@@H+](CC2=CC=CC(F)=C2)C1)C1CCCC1	REAL300004069196	1	56	0.0	-74.64	419.65	11.54	-63.10
CC(C[NH+]1CCOCC1)C(=O)NC(CC(=O)[O-])C1CCCC1	REAL300004069200	0	50	0.0	-73.91	363.13	7.09	-66.82
O=C([O-])CC(NC(=O)CC[NH+]1CCN(C2=CC=CC=N2)CC1)C1CCCC1	REAL300004069201	0	57	0.0	-77.91	422.58	9.11	-68.80
CN1C=CN=C1C[NH+]1CCC(C(=O)NC(CC(=O)[O-])C2CCCC2)CC1	REAL300004069244	1	56	0.0	-86.38	409.63	9.74	-76.64
O=C([O-])CC(NC(=O)C1CC[N@@H+](C2CCCCC2)C1)C1CCCC1	REAL300004069245	0	56	0.0	-62.30	399.04	10.16	-52.14
O=C([O-])CC(NC(=O)C1CC[N@H+](C2CCCCC2)C1)C1CCCC1	REAL300004069245	1	56	0.0	-74.03	397.68	10.16	-63.87
O=C([O-])CC(NC(=O)C1CCC2CCCC[N@@H+]21)C1CCCC1	REAL300004069261	0	50	0.0	-46.03	359.98	9.50	-36.53
O=C([O-])CC(NC(=O)C1CCC2CCCC[N@H+]21)C1CCCC1	REAL300004069261	1	50	0.0	-51.02	359.03	9.44	-41.58
C[NH+]1CCN(CC2=CC=CC(C(=O)NC(CC(=O)[O-])C3CCCC3)=C2)CC1	REAL300004069275	0	58	0.0	-69.12	431.48	9.18	-59.94
C[NH+]1CCN(CC2=CC=C(C(=O)NC(CC(=O)[O-])C3CCCC3)C=C2)CC1	REAL300004069276	0	58	0.0	-73.45	427.16	9.25	-64.20
CN1CC[NH+](CC2=CC=C(C(=O)NC(CC(=O)[O-])C3CCCC3)C=C2)CC1	REAL300004069276	1	58	0.0	-80.30	430.82	9.07	-71.23
CC[NH+](CC)CCOC1=CC=C(C(=O)NC(CC(=O)[O-])C2CCCC2)C=C1	REAL300004069277	0	59	0.0	-79.01	433.16	10.72	-68.29
CC(C)[NH+]1CCC(C(=O)NC(CC(=O)[O-])C2CCCC2)CC1	REAL300004069284	0	52	0.0	-75.27	367.83	8.93	-66.34
O=C([O-])CC(NC(=O)C1=CC=C(C[NH+]2CCC(CO)CC2)C=C1)C1CCCC1	REAL300004069373	0	60	0.0	-80.06	445.98	8.92	-71.14
C[NH+](C)CC1=CC=CC(C(=O)NC(CC(=O)[O-])C2CCCC2)=C1	REAL300004069377	0	49	0.0	-73.34	372.84	9.75	-63.59
O=C([O-])CC(NC(=O)C1CCC[N@H+](CC2=CC=CC=C2)C1)C1CCCC1	REAL300004069378	0	56	0.0	-54.68	405.84	11.79	-42.89
O=C([O-])CC(NC(=O)C1CCC[N@@H+](CC2=CC=CC=C2)C1)C1CCCC1	REAL300004069378	1	56	0.0	-53.01	406.81	11.92	-41.09
C#CC[NH+]1CCC(C(=O)NC(CC(=O)[O-])C2CCCC2)CC1	REAL300004069425	0	48	0.0	-68.38	360.70	9.67	-58.71
CC[NH+]1CCN(CCC(=O)NC(CC(=O)[O-])C2CCCC2)CC1	REAL300004069428	0	54	0.0	-77.51	389.76	6.83	-70.68
CCN1CC[NH+](CCC(=O)NC(CC(=O)[O-])C2CCCC2)CC1	REAL300004069428	1	54	0.0	-73.74	390.64	7.01	-66.73
CC(C)C1=[NH+]C=CN1CCC(=O)NC(CC(=O)[O-])C1CCCC1	REAL300004069435	1	50	0.0	-66.75	377.44	9.51	-57.24
CC(C(=O)NC(CC(=O)[O-])C1CCCC1)[NH+]1CCCCCC1	REAL300004069463	0	52	0.0	-65.85	362.98	9.14	-56.71
C[N@@H+]1CCC2=C(C1)C1=CC(C(=O)NC(CC(=O)[O-])C3CCCC3)=CC=C1N2	REAL300004069494	1	54	0.0	-80.20	407.35	10.22	-69.98
C[N@H+]1CCC2=C(C1)C1=CC(C(=O)NC(CC(=O)[O-])C3CCCC3)=CC=C1N2	REAL300004069494	1	54	0.0	-73.25	405.55	10.60	-62.65
CC[NH+](CC)CC1=CC=C(C(=O)NC(CC(=O)[O-])C2CCCC2)O1	REAL300004069538	0	52	0.0	-73.76	393.49	9.47	-64.29
O=C([O-])CC(NC(=O)CCCC[NH+]1CCCC1)C1CCCC1	REAL300004069539	0	52	0.0	-62.00	383.10	9.98	-52.02
CC1=CC=C(N2CCC(C(=O)NC(CC(=O)[O-])C3CCCC3)CC2)[NH+]=C1	REAL300004069541	1	55	0.0	-59.90	406.05	9.73	-50.17
C[N@H+](CC(=O)NC(CC(=O)[O-])C1CCCC1)CC1=CC=CC=C1	REAL300004069542	1	49	0.0	-55.55	370.83	10.18	-45.37
C[N@@H+](CC(=O)NC(CC(=O)[O-])C1CCCC1)CC1=CC=CC=C1	REAL300004069542	1	49	0.0	-54.87	367.52	10.14	-44.73
CC(C)[NH+]1CCN(C2=CC=C(C(=O)NC(CC(=O)[O-])C3CCCC3)C=C2)CC1	REAL300004069546	0	61	0.0	-79.29	440.35	10.50	-68.79
O=C([O-])CC(NC(=O)C1=CN(C2=CC=[NH+]C=C2)N=C1)C1CCCC1	REAL300004069558	1	44	0.0	-70.40	351.08	8.10	-62.30
C[NH+](C)CC1=CC(C(=O)NC(CC(=O)[O-])C2CCCC2)=NO1	REAL300004069580	1	45	0.0	-76.48	350.64	7.70	-68.78
CC1C[N@H+](CC2=CC=CC=C2)CC1C(=O)NC(CC(=O)[O-])C1CCCC1	REAL300004069585	0	56	0.0	-72.32	418.75	11.38	-60.94
CC1C[N@@H+](CC2=CC=CC=C2)CC1C(=O)NC(CC(=O)[O-])C1CCCC1	REAL300004069585	1	56	0.0	-82.33	415.88	11.27	-71.06
C[NH+](C)CCOC1=CC=C(C=CC(=O)NC(CC(=O)[O-])C2CCCC2)C=C1	REAL300004069608	0	57	0.0	-84.25	434.52	10.84	-73.41
C[NH+]1CCC(OCC(=O)NC(CC(=O)[O-])C2CCCC2)CC1	REAL300004069620	0	50	0.0	-81.42	372.26	8.41	-73.01
O=C([O-])CC(NC(=O)C1=CC=C(C[NH+]2CCCCC2)O1)C1CCCC1	REAL300004069626	0	53	0.0	-75.48	400.52	9.97	-65.51
CCC[N@@H+]1CCCC(C(=O)NC(CC(=O)[O-])C2CCCC2)C1	REAL300004069764	0	52	0.0	-61.47	378.18	9.68	-51.79
CCC[N@H+]1CCCC(C(=O)NC(CC(=O)[O-])C2CCCC2)C1	REAL300004069764	1	52	0.0	-55.89	375.78	9.67	-46.22
O=C([O-])CC(NC(=O)C[NH+]1CCC(CO)CC1)C1CCCC1	REAL300004069793	1	50	0.0	-70.40	365.60	5.54	-64.86
CC(C)[N@@H+]1CCCC(C(=O)NC(CC(=O)[O-])C2CCCC2)C1	REAL300004069963	0	52	0.0	-61.19	373.05	9.09	-52.10
CC(C)[N@H+]1CCCC(C(=O)NC(CC(=O)[O-])C2CCCC2)C1	REAL300004069963	1	52	0.0	-62.89	364.49	9.34	-53.55
C[N@@H+]1CC(C(=O)NC(CC(=O)[O-])C2CCCC2)C(C(F)(F)F)C1	REAL300004069964	0	46	0.0	-66.24	339.01	8.70	-57.54
C[N@H+]1CC(C(=O)NC(CC(=O)[O-])C2CCCC2)C(C(F)(F)F)C1	REAL300004069964	1	46	0.0	-81.39	356.74	8.06	-73.33
CC1=C(C)[NH+]=C(CCC(=O)NC(CC(=O)[O-])C2CCCC2)N1	REAL300004069987	1	47	0.0	-67.71	362.26	7.64	-60.07
C[NH+](C)CCC1=CC=CC(C(=O)NC(CC(=O)[O-])C2CCCC2)=C1	REAL300004070369	0	52	0.0	-76.28	395.33	10.59	-65.69
C[NH+](C)CCOC1=CC=C(C(=O)NC(CC(=O)[O-])C2CCCC2)C=C1	REAL300004070376	0	53	0.0	-81.44	402.33	9.57	-71.87
O=C([O-])CC(NC(=O)CC1CC[NH+](CC2=CC=CC=C2)CC1)C1CCCC1	REAL300004070459	0	59	0.0	-75.67	431.72	12.30	-63.37
CC1C[N@H+](CC2=CC=C(C(=O)NC(CC(=O)[O-])C3CCCC3)C=C2)CCO1	REAL300004070461	1	57	0.0	-81.19	420.16	9.93	-71.26
CC1C[N@@H+](CC2=CC=C(C(=O)NC(CC(=O)[O-])C3CCCC3)C=C2)CCO1	REAL300004070461	1	57	0.0	-87.30	417.83	9.98	-77.32
C[NH+](C)[C@H]1CC[C@@H](C(=O)NC(CC(=O)[O-])C2CCCC2)CC1	REAL300004070487	0	52	0.0	-44.78	358.75	9.10	-35.68
CC1=[NH+]C=C2C=CC(C(=O)NC(CC(=O)[O-])C3CCCC3)=CN21	REAL300004070492	0	44	0.0	-63.06	346.24	9.57	-53.49
CC(C)C[N@@H+]1CCCC(C(=O)NC(CC(=O)[O-])C2CCCC2)C1	REAL300004070540	0	55	0.0	-72.42	393.27	10.05	-62.37
CC(C)C[N@H+]1CCCC(C(=O)NC(CC(=O)[O-])C2CCCC2)C1	REAL300004070540	1	55	0.0	-50.60	386.43	10.46	-40.14
C[NH+](C)CC1=CC=C(C(=O)NC(CC(=O)[O-])C2CCCC2)O1	REAL300004070546	1	46	0.0	-77.92	358.95	8.09	-69.83
O=C([O-])CC(NC(=O)C12CC(C1)C[N@@H+]2C1CC1)C1CCCC1	REAL300004070554	0	48	0.0	-55.87	349.59	8.84	-47.03
O=C([O-])CC(NC(=O)C12CC(C1)C[N@H+]2C1CC1)C1CCCC1	REAL300004070554	1	48	0.0	-63.03	332.88	9.65	-53.38
COCC(NC(=O)C[N@@H+]1CCCC(C(=O)[O-])C1)C1CCCOC1	REAL300004070629	0	51	0.0	-46.09	373.83	5.41	-40.68
COCC(NC(=O)C[N@H+]1CCCC(C(=O)[O-])C1)C1CCCOC1	REAL300004070629	1	51	0.0	-46.73	373.54	5.45	-41.28
COCCN(CC1=CC=C(C)C(C)=C1)C(=O)C[N@@H+]1CCCC(C(=O)[O-])C1	REAL300004070740	0	56	0.0	-47.05	423.14	10.79	-36.26
COCCN(CC1=CC=C(C)C(C)=C1)C(=O)C[N@H+]1CCCC(C(=O)[O-])C1	REAL300004070740	1	56	0.0	-47.49	409.37	10.82	-36.67
O=C([O-])CC1=CN=C(NC(=O)C2CC[NH+](CC3=CC=CC=C3)CC2)S1	REAL300004072092	0	46	0.0	-80.61	379.35	10.23	-70.38
O=C([O-])CC1=CN=C(NC(=O)C2CC[NH+](C3CC3)CC2)S1	REAL300004073777	0	40	0.0	-75.21	327.70	7.86	-67.35
CC1=[NH+]C=C2CCC(C(=O)NC3=NC=C(CC(=O)[O-])S3)CN21	REAL300004073808	1	38	0.0	-66.81	325.92	7.72	-59.09
O=C([O-])CC1=CN=C(NC(=O)C(C[NH+]2CCCC2)C2=CC=CC=C2)S1	REAL300004073809	0	46	0.0	-68.93	373.69	9.69	-59.24
CC(C(=O)NC1=NC=C(CC(=O)[O-])S1)N1CC[NH+](C)CC1	REAL300004073884	1	41	0.0	-73.28	331.55	4.84	-68.44
C[NH+](C)CCOC1=CC=C(CCC(=O)NC2=NC=C(CC(=O)[O-])S2)C=C1	REAL300004073970	0	49	0.0	-78.34	412.35	9.76	-68.58
C[N@H+](CC1=CC=CC=C1)CC1=CC=CC(C(=O)NC2=NC=C(CC(=O)[O-])S2)=C1	REAL300004073982	0	49	0.0	-79.59	413.13	12.09	-67.50
C[N@@H+](CC1=CC=CC=C1)CC1=CC=CC(C(=O)NC2=NC=C(CC(=O)[O-])S2)=C1	REAL300004073982	1	49	0.0	-80.29	413.07	12.08	-68.21
CC1(C(=O)NC2=NC=C(CC(=O)[O-])S2)CC[NH+](CC2=CC=CC=C2)CC1	REAL300004073984	0	49	0.0	-72.27	392.01	10.62	-61.65
O=C([O-])CC1=CN=C(NC(=O)C2=CN3C=[NH+]C=C3C=C2)S1	REAL300004074043	0	31	0.0	-73.44	288.44	8.52	-64.92
C[NH+](C)CC1(C(=O)NC2=NC=C(CC(=O)[O-])S2)CCCCC1	REAL300004074073	0	45	0.0	-70.08	342.75	8.58	-61.50
C[N@H+](CCC(=O)NC1=NC=C(CC(=O)[O-])S1)C1CCCCC1	REAL300004074077	0	45	0.0	-74.98	356.71	8.60	-66.38
C[N@@H+](CCC(=O)NC1=NC=C(CC(=O)[O-])S1)C1CCCCC1	REAL300004074077	1	45	0.0	-75.14	356.70	8.61	-66.53
O=C([O-])CC1=CN=C(NC(=O)C2=CC=C(NC3=CC=[NH+]C=C3)C=C2)S1	REAL300004074157	0	39	0.0	-80.33	347.50	7.65	-72.68
C[NH+](C)CCN1N=CC(C(=O)NC2=NC=C(CC(=O)[O-])S2)=C1C1=CC=CC=C1	REAL300004074162	0	49	0.0	-79.70	415.72	9.84	-69.86
O=C([O-])CC1=CN=C(NC(=O)C2CCC([NH+]3CCOCC3)CC2)S1	REAL300004074187	0	47	0.0	-69.62	363.49	7.13	-62.49
CC1=[NH+]C=CN1CCCC(=O)NC1=NC=C(CC(=O)[O-])S1	REAL300004074219	1	37	0.0	-71.36	329.26	7.92	-63.44
O=C([O-])CC1=CN=C(NC(=O)CCCC[NH+]2CCOCC2)S1	REAL300004074220	1	43	0.0	-78.10	356.56	6.60	-71.50
CC[N@H+](CC1=CC=C(C(=O)NC2=NC=C(CC(=O)[O-])S2)C=C1)C(C)C	REAL300004074222	0	48	0.0	-80.82	376.92	9.75	-71.07
CC[N@@H+](CC1=CC=C(C(=O)NC2=NC=C(CC(=O)[O-])S2)C=C1)C(C)C	REAL300004074222	1	48	0.0	-78.81	375.76	9.69	-69.12
O=C([O-])CC1=CN=C(NC(=O)C2CC[N@H+](CC3=CC=CC=C3)C2)S1	REAL300004074246	0	43	0.0	-75.34	361.84	9.40	-65.94
O=C([O-])CC1=CN=C(NC(=O)C2CC[N@@H+](CC3=CC=CC=C3)C2)S1	REAL300004074246	1	43	0.0	-74.84	363.29	9.49	-65.35
O=C([O-])CC1=CN=C(NC(=O)C2CC[NH+](C3CCSC3)CC2)S1	REAL300004074247	0	44	0.0	-82.17	358.07	8.63	-73.54
O=C([O-])CC1=CN=C(NC(=O)CC2([NH+]3CCOCC3)CCCC2)S1	REAL300004074276	1	47	0.0	-74.96	355.03	6.84	-68.12
O=C([O-])CC1=CN=C(NC(=O)C2CCC[N@H+](CCC3=CC=CC=C3)C2)S1	REAL300004074292	0	49	0.0	-67.88	395.69	11.24	-56.64
O=C([O-])CC1=CN=C(NC(=O)C2CCC[N@@H+](CCC3=CC=CC=C3)C2)S1	REAL300004074292	1	49	0.0	-77.38	401.94	11.05	-66.33
C[NH+](C)CC1=CC=C(C(=O)NC2=NC=C(CC(=O)[O-])S2)C=N1	REAL300004074320	0	38	0.0	-78.93	332.19	6.64	-72.29
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C[N@H+]1CCCC(C(C)(C)C(=O)NC2=NC3=C(CCC(C(=O)[O-])C3)S2)C1	REAL300004081695	1	52	0.0	-78.25	386.87	9.31	-68.94
CC1=CC(NC(=O)C[N@@H+]2CCCC(C(=O)[O-])C2)=NN1C(C)C	REAL300004081868	1	46	0.0	-50.96	353.89	8.06	-42.90
CC1=CC(NC(=O)C[N@H+]2CCCC(C(=O)[O-])C2)=NN1C(C)C	REAL300004081868	1	46	0.0	-50.04	348.42	8.09	-41.95
CC1=NOC(C2(NC(=O)C[N@@H+]3CCCC(C(=O)[O-])C3)CCOCC2)=N1	REAL300004081966	1	49	0.0	-50.59	362.94	5.01	-45.58
CC1=NOC(C2(NC(=O)C[N@H+]3CCCC(C(=O)[O-])C3)CCOCC2)=N1	REAL300004081966	1	49	0.0	-54.09	369.70	5.03	-49.06
CC(C1=CC=CC=C1)N1C=C(NC(=O)C[N@@H+]2CCCC(C(=O)[O-])C2)C=N1	REAL300004082085	1	50	0.0	-51.02	381.46	8.75	-42.27
CC(C1=CC=CC=C1)N1C=C(NC(=O)C[N@H+]2CCCC(C(=O)[O-])C2)C=N1	REAL300004082085	1	50	0.0	-54.89	382.32	9.21	-45.68
CC1=C(NC(=O)C[N@@H+]2CCCC(C(=O)[O-])C2)C=NN1C1=CC(C)=CC=C1	REAL300004082216	1	50	0.0	-52.06	380.87	9.14	-42.92
CC1=C(NC(=O)C[N@H+]2CCCC(C(=O)[O-])C2)C=NN1C1=CC(C)=CC=C1	REAL300004082216	1	50	0.0	-55.78	381.65	9.59	-46.19
CC1=C(NC(=O)C[N@@H+]2CCCC(C(=O)[O-])C2)C=NN1C1=CC=C(F)C=C1	REAL300004082472	1	47	0.0	-51.79	367.05	8.58	-43.21
CC1=C(NC(=O)C[N@H+]2CCCC(C(=O)[O-])C2)C=NN1C1=CC=C(F)C=C1	REAL300004082472	1	47	0.0	-55.27	367.84	9.03	-46.24
CC1=CC=CC=C1N1N=CC(NC(=O)C[N@@H+]2CCCC(C(=O)[O-])C2)=C1C(F)F	REAL300004082583	1	50	0.0	-54.46	390.19	9.56	-44.90
CC1=CC=CC=C1N1N=CC(NC(=O)C[N@H+]2CCCC(C(=O)[O-])C2)=C1C(F)F	REAL300004082583	1	50	0.0	-51.93	388.84	10.10	-41.83
COCC1=CC=NC(NC(=O)C[N@@H+]2CCCC(C(=O)[O-])C2)=C1	REAL300004082655	1	43	0.0	-52.09	341.39	6.71	-45.38
COCC1=CC=NC(NC(=O)C[N@H+]2CCCC(C(=O)[O-])C2)=C1	REAL300004082655	1	43	0.0	-53.27	335.90	6.74	-46.53
CC1=C(NC(=O)C[N@@H+]2CCCC(C(=O)[O-])C2)C=NN1C1=CC=C(C)C=C1	REAL300004082765	1	50	0.0	-51.63	382.03	9.19	-42.44
CC1=C(NC(=O)C[N@H+]2CCCC(C(=O)[O-])C2)C=NN1C1=CC=C(C)C=C1	REAL300004082765	1	50	0.0	-55.58	382.84	9.64	-45.94
O=C([O-])C1CCC[N@H+](CC(=O)NC2=NC=C3NC=CC3=C2)C1	REAL300004082847	0	40	0.0	-53.30	318.84	7.06	-46.24
O=C([O-])C1CCC[N@@H+](CC(=O)NC2=NC=C3NC=CC3=C2)C1	REAL300004082847	1	40	0.0	-52.58	317.68	7.03	-45.55
O=C([O-])C1CCC[N@H+](CC(=O)NC2=C(C(F)F)N(C3=CC=CC=C3)N=C2)C1	REAL300004082938	1	47	0.0	-52.91	367.49	9.11	-43.80
O=C([O-])C1CCC[N@@H+](CC(=O)NC2=C(C(F)F)N(C3=CC=CC=C3)N=C2)C1	REAL300004082938	1	47	0.0	-54.78	369.16	8.60	-46.18
CC1=C(CC(=O)[O-])N=C(NC(=O)C2CC[NH+](CC3=CC=CC=C3)CC2)S1	REAL300004084248	0	49	0.0	-80.60	396.07	10.20	-70.40
CC1=C(CC(=O)[O-])N=C(NC(=O)C2CC[NH+](C3CC3)CC2)S1	REAL300004085876	0	43	0.0	-75.12	345.17	7.87	-67.25
CC1=[NH+]C=C2CCC(C(=O)NC3=NC(CC(=O)[O-])=C(C)S3)CN21	REAL300004085912	1	41	0.0	-68.16	343.39	7.73	-60.43
CC1=C(CC(=O)[O-])N=C(NC(=O)C(C[NH+]2CCCC2)C2=CC=CC=C2)S1	REAL300004085913	0	49	0.0	-71.50	391.17	9.69	-61.81
CC1=C(CC(=O)[O-])N=C(NC(=O)C(C)N2CC[NH+](C)CC2)S1	REAL300004085992	1	44	0.0	-75.63	349.02	4.85	-70.78
CC1=C(CC(=O)[O-])N=C(NC(=O)CCC2=CC=C(OCC[NH+](C)C)C=C2)S1	REAL300004086078	0	52	0.0	-77.47	429.04	9.73	-67.74
CC1=C(CC(=O)[O-])N=C(NC(=O)C2(C)CC[NH+](CC3=CC=CC=C3)CC2)S1	REAL300004086091	0	52	0.0	-74.10	410.15	10.66	-63.44
CC1=C(CC(=O)[O-])N=C(NC(=O)C2=CN3C=[NH+]C=C3C=C2)S1	REAL300004086149	0	34	0.0	-75.15	305.12	8.47	-66.68
CC1=C(CC(=O)[O-])N=C(NC(=O)C2(C[NH+](C)C)CCCCC2)S1	REAL300004086182	0	48	0.0	-74.88	364.94	8.40	-66.48
CC1=C(CC(=O)[O-])N=C(NC(=O)CC[N@@H+](C)C2CCCCC2)S1	REAL300004086187	0	48	0.0	-76.47	374.17	8.60	-67.87
CC1=C(CC(=O)[O-])N=C(NC(=O)CC[N@H+](C)C2CCCCC2)S1	REAL300004086187	1	48	0.0	-76.19	373.39	8.57	-67.62
CC1=C(CC(=O)[O-])N=C(NC(=O)C2=CC=C(NC3=CC=[NH+]C=C3)C=C2)S1	REAL300004086263	0	42	0.0	-76.53	364.19	7.61	-68.92
CC1=C(CC(=O)[O-])N=C(NC(=O)C2CCCC[N@@H+]2C2CCCC2)S1	REAL300004086287	1	49	0.0	-68.86	369.05	8.95	-59.91
CC1=C(CC(=O)[O-])N=C(NC(=O)C2CCCC[N@H+]2C2CCCC2)S1	REAL300004086287	1	49	0.0	-66.59	373.30	8.83	-57.76
CC1=C(CC(=O)[O-])N=C(NC(=O)C2CCC([NH+]3CCOCC3)CC2)S1	REAL300004086288	0	50	0.0	-78.94	386.70	7.24	-71.70
CC1=[NH+]C=CN1CCCC(=O)NC1=NC(CC(=O)[O-])=C(C)S1	REAL300004086319	1	40	0.0	-71.90	345.96	7.88	-64.02
CC1=C(CC(=O)[O-])N=C(NC(=O)CCCC[NH+]2CCOCC2)S1	REAL300004086320	1	46	0.0	-78.91	373.25	6.57	-72.34
CC[N@H+](CC1=CC=C(C(=O)NC2=NC(CC(=O)[O-])=C(C)S2)C=C1)C(C)C	REAL300004086322	0	51	0.0	-78.45	393.61	9.71	-68.74
CC[N@@H+](CC1=CC=C(C(=O)NC2=NC(CC(=O)[O-])=C(C)S2)C=C1)C(C)C	REAL300004086322	1	51	0.0	-77.57	393.23	9.68	-67.89
CC1=C(CC(=O)[O-])N=C(NC(=O)C2CC[N@H+](CC3=CC=CC=C3)C2)S1	REAL300004086356	0	46	0.0	-76.83	379.65	9.43	-67.40
CC1=C(CC(=O)[O-])N=C(NC(=O)C2CC[N@@H+](CC3=CC=CC=C3)C2)S1	REAL300004086356	1	46	0.0	-76.57	379.83	9.42	-67.15
CC1=C(CC(=O)[O-])N=C(NC(=O)C2CC[NH+](C3CCSC3)CC2)S1	REAL300004086357	0	47	0.0	-82.51	374.39	8.54	-73.97
CC1=C(CC(=O)[O-])N=C(NC(=O)C(C2=CC=CC=C2)N2CC[NH+](C)CC2)S1	REAL300004086385	1	51	0.0	-72.97	412.31	8.18	-64.79
CC1=C(CC(=O)[O-])N=C(NC(=O)CC2([NH+]3CCOCC3)CCCC2)S1	REAL300004086386	0	50	0.0	-76.12	373.16	6.89	-69.23
CCC(C(=O)NC1=NC(CC(=O)[O-])=C(C)S1)[NH+](CC)CC	REAL300004086390	1	44	0.0	-66.57	341.58	7.37	-59.20
CC1=C(CC(=O)[O-])N=C(NC(=O)C2CCC[N@H+](CCC3=CC=CC=C3)C2)S1	REAL300004086402	0	52	0.0	-79.07	418.65	11.01	-68.06
CC1=C(CC(=O)[O-])N=C(NC(=O)C2CCC[N@@H+](CCC3=CC=CC=C3)C2)S1	REAL300004086402	1	52	0.0	-72.38	412.36	11.23	-61.15
CC1=C(CC(=O)[O-])N=C(NC(=O)C2=CC=C(C[NH+](C)C)N=C2)S1	REAL300004086427	0	41	0.0	-78.41	348.89	6.99	-71.42
CCC[NH+](CCC)CCCC(=O)NC1=NC(CC(=O)[O-])=C(C)S1	REAL300004086436	0	50	0.0	-76.27	398.31	9.22	-67.05
CC1=C(CC(=O)[O-])N=C(NC(=O)CN2C=C[NH+]=C2C(C)C)S1	REAL300004086450	1	40	0.0	-68.41	340.64	7.71	-60.70
CC1=C(CC(=O)[O-])N=C(NC(=O)C2=CC=C(C[NH+]3CCCC3)C=C2)S1	REAL300004086467	0	46	0.0	-80.54	378.69	9.65	-70.89
CC1=C(CC(=O)[O-])N=C(NC(=O)C2=CC=CC(C[NH+]3CCCCC3)=C2)S1	REAL300004086474	0	49	0.0	-77.40	394.68	10.31	-67.09
CCN1CCC([NH+]2CCC(C(=O)NC3=NC(CC(=O)[O-])=C(C)S3)CC2)CC1	REAL300004086480	0	57	0.0	-76.91	428.74	7.78	-69.13
CC1=C(CC(=O)[O-])N=C(NC(=O)C2=CC=C(C[NH+]3CCCCC3)C=C2)S1	REAL300004086522	0	49	0.0	-80.27	394.66	10.33	-69.94
CC1=C(CC(=O)[O-])N=C(NC(=O)C2=NOC(C[NH+]3CCCC3)=C2)S1	REAL300004086535	1	42	0.0	-81.33	358.37	7.07	-74.26
CC1=C(CC(=O)[O-])N=C(NC(=O)C2=CC=C(CC[NH+](C)C)C=C2)S1	REAL300004086536	0	45	0.0	-81.91	375.60	9.30	-72.61
CC1=C(CC(=O)[O-])N=C(NC(=O)C[N@@H+](C)CC(C)(C)C)S1	REAL300004086612	0	44	0.0	-73.89	343.59	7.42	-66.47
CC1=C(CC(=O)[O-])N=C(NC(=O)C[N@H+](C)CC(C)(C)C)S1	REAL300004086612	1	44	0.0	-73.55	345.54	7.56	-65.99
COCCOCC[N@H+](C)CCC(=O)NC1=NC(CC(=O)[O-])=C(C)S1	REAL300004086615	0	49	0.0	-76.48	403.89	5.64	-70.84
COCCOCC[N@@H+](C)CCC(=O)NC1=NC(CC(=O)[O-])=C(C)S1	REAL300004086615	1	49	0.0	-77.05	403.15	5.60	-71.45
CC1=C(CC(=O)[O-])N=C(NC(=O)CC2(O)CCC[N@@H+](C)C2)S1	REAL300004086619	0	43	0.0	-70.57	335.59	5.04	-65.53
CC1=C(CC(=O)[O-])N=C(NC(=O)CC2(O)CCC[N@H+](C)C2)S1	REAL300004086619	1	43	0.0	-71.87	346.73	5.30	-66.57
CCCCCC[N@H+](C)CC(=O)NC1=NC(CC(=O)[O-])=C(C)S1	REAL300004086639	0	47	0.0	-75.49	379.48	8.77	-66.72
CCCCCC[N@@H+](C)CC(=O)NC1=NC(CC(=O)[O-])=C(C)S1	REAL300004086639	1	47	0.0	-75.21	378.71	8.74	-66.47
CC1=C(CC(=O)[O-])N=C(NC(=O)C23CCC[NH+]2CCC3)S1	REAL300004086649	1	40	0.0	-69.24	321.01	6.99	-62.25
CC1=C(CC(=O)[O-])N=C(NC(=O)C2=CC3=C[NH+]=CN3C=C2)S1	REAL300004086657	1	34	0.0	-78.84	306.16	8.53	-70.31
CC1=C(CC(=O)[O-])N=C(NC(=O)CCN2CC[NH+](C(C)C)CC2)S1	REAL300004086690	0	50	0.0	-74.36	385.22	5.77	-68.59
CC1=C(CC(=O)[O-])N=C(NC(=O)CCCN2CC[NH+](C(C)C)CC2)S1	REAL300004086691	0	53	0.0	-72.96	411.82	6.96	-66.00
CC1=C(CC(=O)[O-])N=C(NC(=O)CCC[NH+]2CCN(C(C)C)CC2)S1	REAL300004086691	1	53	0.0	-77.21	409.11	6.79	-70.42
CC1=C(CC(=O)[O-])N=C(NC(=O)C2CCCC3CCC[N@@H+]32)S1	REAL300004086692	1	43	0.0	-70.10	332.36	7.55	-62.55
CC1=C(CC(=O)[O-])N=C(NC(=O)C2CCCC3CCC[N@H+]32)S1	REAL300004086692	1	43	0.0	-71.03	333.20	7.59	-63.44
CC1=C(CC(=O)[O-])N=C(NC(=O)C2=CN(CC[NH+](C)C)N=C2)S1	REAL300004086694	0	42	0.0	-82.68	360.04	6.50	-76.18
CC1=C(CC(=O)[O-])N=C(NC(=O)CC[NH+]2CCN(C3=CC=CC=C3)CC2)S1	REAL300004086703	0	51	0.0	-81.11	408.55	8.35	-72.76
CC1=C(CC(=O)[O-])N=C(NC(=O)C2CCC[N@H+](CC3=CC=CN=C3)C2)S1	REAL300004086706	0	48	0.0	-78.95	384.79	8.60	-70.35
CC1=C(CC(=O)[O-])N=C(NC(=O)C2CCC[N@@H+](CC3=CC=CN=C3)C2)S1	REAL300004086706	1	48	0.0	-79.38	384.73	8.59	-70.79
CC1=C(CC(=O)[O-])N=C(NC(=O)CC2CC[N@H+](CC3=CC=CC=C3)C2)S1	REAL300004086735	0	49	0.0	-79.53	398.21	10.12	-69.41
CC1=C(CC(=O)[O-])N=C(NC(=O)CC2CC[N@@H+](CC3=CC=CC=C3)C2)S1	REAL300004086735	1	49	0.0	-80.62	401.99	10.25	-70.37
CC1=C(CC(=O)[O-])N=C(NC(=O)C2=NN(CC[NH+](C)C)C=C2)S1	REAL300004086750	0	42	0.0	-82.51	359.64	6.50	-76.01
CC1=C(CC(=O)[O-])N=C(NC(=O)C2=CC=NN2CC[NH+](C)C)S1	REAL300004086751	0	42	0.0	-69.81	354.69	6.44	-63.37
CCC1=[NH+]C=CN1C(C)CC(=O)NC1=NC(CC(=O)[O-])=C(C)S1	REAL300004086757	1	43	0.0	-68.87	360.93	8.19	-60.68
CC[C@@H]1[C@@H](C(=O)NC2=NC(CC(=O)[O-])=C(C)S2)CC[N@@H+]1C	REAL300004086760	0	42	0.0	-75.08	333.82	6.71	-68.37
CC[C@@H]1[C@@H](C(=O)NC2=NC(CC(=O)[O-])=C(C)S2)CC[N@H+]1C	REAL300004086760	1	42	0.0	-75.51	337.51	6.96	-68.55
CC1=C(CC(=O)[O-])N=C(NC(=O)C2=NNC(C3CCC[N@H+]3C)=C2)S1	REAL300004086763	1	43	0.0	-80.85	360.73	6.05	-74.80
CC1=C(CC(=O)[O-])N=C(NC(=O)C2=NNC(C3CCC[N@@H+]3C)=C2)S1	REAL300004086763	1	43	0.0	-79.45	356.05	5.57	-73.88
CC1=C(CC(=O)[O-])N=C(NC(=O)C2CCC[N@H+](CC3=CC=CC(F)=C3)C2)S1	REAL300004086778	0	49	0.0	-79.22	402.52	10.22	-69.00
CC1=C(CC(=O)[O-])N=C(NC(=O)C2CCC[N@@H+](CC3=CC=CC(F)=C3)C2)S1	REAL300004086778	1	49	0.0	-78.61	402.48	10.22	-68.39
CC1=C(CC(=O)[O-])N=C(NC(=O)CC[NH+]2CCN(C3=CC=CC=N3)CC2)S1	REAL300004086785	1	50	0.0	-81.06	406.31	7.77	-73.29
CC1=C(CC(=O)[O-])N=C(NC(=O)C2CC[N@@H+](C3CCCCC3)C2)S1	REAL300004086850	0	49	0.0	-75.21	381.73	8.89	-66.32
CC1=C(CC(=O)[O-])N=C(NC(=O)C2CC[N@H+](C3CCCCC3)C2)S1	REAL300004086850	1	49	0.0	-74.59	382.35	8.99	-65.60
CC1=C(CC(=O)[O-])N=C(NC(=O)CCC2CCC[N@H+]2C)S1	REAL300004086857	0	42	0.0	-76.47	342.38	7.47	-69.00
CC1=C(CC(=O)[O-])N=C(NC(=O)CCC2CCC[N@@H+]2C)S1	REAL300004086857	1	42	0.0	-74.42	338.36	7.06	-67.36
CC1=C(CC(=O)[O-])N=C(NC(=O)C23CCC[NH+](CCC2)C3)S1	REAL300004086870	0	43	0.0	-75.76	333.82	7.22	-68.54
CC1=C(CC(=O)[O-])N=C(NC(=O)C2CCC3CCCC[N@@H+]32)S1	REAL300004086875	1	43	0.0	-68.52	336.56	7.50	-61.02
CC1=C(CC(=O)[O-])N=C(NC(=O)C2CCC3CCCC[N@H+]32)S1	REAL300004086875	1	43	0.0	-69.51	337.27	7.52	-61.99
CC1=C(CC(=O)[O-])N=C(NC(=O)C(C)(C)C[NH+]2CCOCC2)S1	REAL300004086883	1	46	0.0	-71.72	355.79	6.06	-65.66
CC1=C(CC(=O)[O-])N=C(NC(=O)C2CC[N@@H+](C)CC2C2=CN(C)N=C2)S1	REAL300004086888	0	49	0.0	-82.75	398.98	7.78	-74.97
CC1=C(CC(=O)[O-])N=C(NC(=O)C2CC[N@H+](C)CC2C2=CN(C)N=C2)S1	REAL300004086888	1	49	0.0	-82.88	400.46	7.85	-75.03
CC1=C(CC(=O)[O-])N=C(NC(=O)C2=CC=CC(CN3CC[NH+](C)CC3)=C2)S1	REAL300004086893	0	51	0.0	-78.20	411.74	7.88	-70.32
CC1=C(CC(=O)[O-])N=C(NC(=O)C2=CC=C(CN3CC[NH+](C)CC3)C=C2)S1	REAL300004086894	0	51	0.0	-78.58	412.49	7.93	-70.65
CC1=C(CC(=O)[O-])N=C(NC(=O)C2=CC=C(C[NH+]3CCN(C)CC3)C=C2)S1	REAL300004086894	1	51	0.0	-81.09	411.19	7.77	-73.32
CC[NH+](CC)CCOC1=CC=C(C(=O)NC2=NC(CC(=O)[O-])=C(C)S2)C=C1	REAL300004086895	0	52	0.0	-78.27	418.88	9.65	-68.62
CC1=C(CC(=O)[O-])N=C(NC(=O)C2CC[NH+](C(C)C)CC2)S1	REAL300004086903	0	45	0.0	-73.90	350.24	7.58	-66.32
CC1=C(CC(=O)[O-])N=C(NC(=O)C23CC[N@H+](C2)CCC3)S1	REAL300004086990	0	40	0.0	-74.99	316.66	6.20	-68.79
CC1=C(CC(=O)[O-])N=C(NC(=O)C23CC[N@@H+](C2)CCC3)S1	REAL300004086990	1	40	0.0	-75.41	316.70	6.20	-69.21
CC1=C(CC(=O)[O-])N=C(NC(=O)C2=CC=CC(C[NH+](C)C)=C2)S1	REAL300004087044	0	42	0.0	-77.98	353.16	8.46	-69.52
CC1=C(CC(=O)[O-])N=C(NC(=O)C2CCC[N@H+](CC3=CC=CC=C3)C2)S1	REAL300004087045	0	49	0.0	-73.67	389.87	10.36	-63.31
CC1=C(CC(=O)[O-])N=C(NC(=O)C2CCC[N@@H+](CC3=CC=CC=C3)C2)S1	REAL300004087045	1	49	0.0	-73.97	389.82	10.36	-63.61
C#CC[NH+]1CCC(C(=O)NC2=NC(CC(=O)[O-])=C(C)S2)CC1	REAL300004087116	0	41	0.0	-78.88	344.99	7.81	-71.07
CC1=C(CC(=O)[O-])N=C(NC(=O)C2=CC=CC=C2C[NH+](C)C)S1	REAL300004087119	0	42	0.0	-65.70	345.87	8.69	-57.01
CC[NH+]1CCN(CCC(=O)NC2=NC(CC(=O)[O-])=C(C)S2)CC1	REAL300004087121	0	47	0.0	-75.44	372.43	5.48	-69.96
CC1=C(CC(=O)[O-])N=C(NC(=O)C2(O)CC[N@H+](CC3=CC=CC=C3)C2)S1	REAL300004087128	0	47	0.0	-73.15	388.86	6.42	-66.73
CC1=C(CC(=O)[O-])N=C(NC(=O)C2(O)CC[N@@H+](CC3=CC=CC=C3)C2)S1	REAL300004087128	1	47	0.0	-73.78	388.31	6.44	-67.34
CC1=C(CC(=O)[O-])N=C(NC(=O)CCN2C=C[NH+]=C2C(C)C)S1	REAL300004087134	1	43	0.0	-68.45	360.39	8.13	-60.32
CC1=C(CC(=O)[O-])N=C(NC(=O)C2=C(C[NH+](C)C)C3=CC=CC=C3O2)S1	REAL300004087135	0	45	0.0	-71.14	374.21	8.80	-62.34
CC1=C(CC(=O)[O-])N=C(NC(=O)C2CCC[N@@H+]2C2CCCC2)S1	REAL300004087141	1	46	0.0	-71.74	353.07	8.11	-63.63
CC1=C(CC(=O)[O-])N=C(NC(=O)C2CCC[N@H+]2C2CCCC2)S1	REAL300004087141	1	46	0.0	-68.24	358.31	8.37	-59.87
CC1=C(CC(=O)[O-])N=C(NC(=O)C2=CC=C3NC4=C(C[N@H+](C)CC4)C3=C2)S1	REAL300004087210	1	47	0.0	-82.48	389.34	8.97	-73.51
CC1=C(CC(=O)[O-])N=C(NC(=O)C2=CC=C3NC4=C(C[N@@H+](C)CC4)C3=C2)S1	REAL300004087210	1	47	0.0	-82.10	389.55	8.93	-73.17
CC[NH+](CC)CC1=CC=C(C(=O)NC2=NC(CC(=O)[O-])=C(C)S2)O1	REAL300004087265	0	45	0.0	-76.06	370.78	7.88	-68.18
CC1=C(CC(=O)[O-])N=C(NC(=O)CCCC[NH+]2CCCC2)S1	REAL300004087266	0	45	0.0	-75.77	367.08	8.33	-67.44
CC1=C(CC(=O)[O-])N=C(NC(=O)C2=NOC(C[NH+](C)C)=C2)S1	REAL300004087322	1	38	0.0	-82.66	333.03	5.94	-76.72
CC1=C(CC(=O)[O-])N=C(NC(=O)C2C[N@@H+](CC3=CC=CC=C3)CC2C)S1	REAL300004087326	0	49	0.0	-79.86	400.45	10.04	-69.82
CC1=C(CC(=O)[O-])N=C(NC(=O)C2C[N@H+](CC3=CC=CC=C3)CC2C)S1	REAL300004087326	1	49	0.0	-78.97	396.59	9.96	-69.01
CC1=C(CC(=O)[O-])N=C(NC(=O)C=CC2=CC=C(OCC[NH+](C)C)C=C2)S1	REAL300004087350	0	50	0.0	-80.23	418.21	9.48	-70.75
CC1=C(CC(=O)[O-])N=C(NC(=O)COC2CC[NH+](C)CC2)S1	REAL300004087370	0	43	0.0	-79.65	355.71	7.02	-72.63
CC1=C(CC(=O)[O-])N=C(NC(=O)C2=CC=C(C[NH+]3CCCCC3)O2)S1	REAL300004087375	0	46	0.0	-77.04	381.09	8.67	-68.37
CC1=C(CC(=O)[O-])N=C(NC(=O)[C@H]2C[N@@H+](C(C)(C)C)C[C@@H]2C(F)(F)F)S1	REAL300004087420	0	48	0.0	-73.74	390.36	8.24	-65.50
CC1=C(CC(=O)[O-])N=C(NC(=O)[C@H]2C[N@H+](C(C)(C)C)C[C@@H]2C(F)(F)F)S1	REAL300004087420	1	48	0.0	-69.10	389.39	8.27	-60.83
CCC[N@@H+]1CCCC(C(=O)NC2=NC(CC(=O)[O-])=C(C)S2)C1	REAL300004087570	0	45	0.0	-73.51	358.71	7.99	-65.52
CCC[N@H+]1CCCC(C(=O)NC2=NC(CC(=O)[O-])=C(C)S2)C1	REAL300004087570	1	45	0.0	-73.99	358.73	7.98	-66.01
CC1=C(CC(=O)[O-])N=C(NC(=O)C2CCC[N@H+]2CC(C)C)S1	REAL300004087603	1	45	0.0	-71.88	350.33	8.11	-63.77
CC1=C(CC(=O)[O-])N=C(NC(=O)C2CCC[N@@H+]2CC(C)C)S1	REAL300004087603	1	45	0.0	-69.84	361.06	8.24	-61.60
CC1=C(CC(=O)[O-])N=C(NC(=O)[C@]23CC[C@H]2C[N@H+](CC2=CC=CC=C2)C3)S1	REAL300004087706	0	50	0.0	-78.76	403.67	10.43	-68.33
CC1=C(CC(=O)[O-])N=C(NC(=O)[C@]23CC[C@H]2C[N@@H+](CC2=CC=CC=C2)C3)S1	REAL300004087706	1	50	0.0	-79.84	405.84	10.39	-69.45
CC1=C(CC(=O)[O-])N=C(NC(=O)C2CCC[N@@H+](C(C)C)C2)S1	REAL300004087841	0	45	0.0	-68.10	347.64	7.96	-60.14
CC1=C(CC(=O)[O-])N=C(NC(=O)C2CCC[N@H+](C(C)C)C2)S1	REAL300004087841	1	45	0.0	-68.71	347.64	7.96	-60.75
CC1=C(CC(=O)[O-])N=C(NC(=O)C2C[N@@H+](C)CC2C(F)(F)F)S1	REAL300004087842	0	39	0.0	-83.80	330.20	6.67	-77.13
CC1=C(CC(=O)[O-])N=C(NC(=O)C2C[N@H+](C)CC2C(F)(F)F)S1	REAL300004087842	1	39	0.0	-79.77	333.93	6.53	-73.24
CC1=C(CC(=O)[O-])N=C(NC(=O)C2=CC=CC(CC[NH+](C)C)=C2)S1	REAL300004088366	0	45	0.0	-79.83	376.38	9.33	-70.50
CC1=C(CC(=O)[O-])N=C(NC(=O)C2=CC=C(OCC[NH+](C)C)C=C2)S1	REAL300004088374	0	46	0.0	-79.82	383.66	8.30	-71.52
CC1=C(CC(=O)[O-])N=C(NC(=O)CC2CC[NH+](CC3=CC=CC=C3)CC2)S1	REAL300004088475	0	52	0.0	-76.02	414.75	10.92	-65.10
CC1=C(CC(=O)[O-])N=C(NC(=O)C2=CC=C(CN3CCOC(C)C3)C=C2)S1	REAL300004088477	0	50	0.0	-82.70	400.52	8.63	-74.07
CC1=C(CC(=O)[O-])N=C(NC(=O)C2=CC=C(C[N@@H+]3CCOC(C)C3)C=C2)S1	REAL300004088477	1	50	0.0	-82.99	400.46	8.63	-74.36
CC1=C(CC(=O)[O-])N=C(NC(=O)C2=CC=C(C[N@H+]3CCOC(C)C3)C=C2)S1	REAL300004088477	1	50	0.0	-82.70	400.52	8.63	-74.07
CC1=C(CC(=O)[O-])N=C(NC(=O)[C@H]2CC[C@@H]([NH+](C)C)CC2)S1	REAL300004088523	0	45	0.0	-68.22	348.72	7.72	-60.50
CC1=[NH+]C=C2C=CC(C(=O)NC3=NC(CC(=O)[O-])=C(C)S3)=CN21	REAL300004088527	0	37	0.0	-70.54	326.55	8.25	-62.29
CC1=C(CC(=O)[O-])N=C(NC(=O)C2CCC[N@@H+](CC(C)C)C2)S1	REAL300004088591	0	48	0.0	-73.83	376.35	8.69	-65.14
CC1=C(CC(=O)[O-])N=C(NC(=O)C2CCC[N@H+](CC(C)C)C2)S1	REAL300004088591	1	48	0.0	-73.17	376.15	8.69	-64.48
CC[N@@H+]1CCCC(C(=O)NC2=NC(CC(=O)[O-])=C(C)S2)C1	REAL300004088592	0	42	0.0	-69.04	330.97	7.45	-61.59
CC[N@H+]1CCCC(C(=O)NC2=NC(CC(=O)[O-])=C(C)S2)C1	REAL300004088592	1	42	0.0	-73.42	337.22	7.24	-66.18
CC1=C(CC(=O)[O-])N=C(NC(=O)C2=CC=C(C[NH+](C)C)O2)S1	REAL300004088598	1	39	0.0	-77.68	338.44	6.70	-70.98
CC1=C(CC(=O)[O-])N=C(NC(=O)C(C)(C)C2CCC[N@@H+](C)C2)S1	REAL300004088603	0	48	0.0	-78.06	366.41	8.13	-69.93
CC1=C(CC(=O)[O-])N=C(NC(=O)C(C)(C)C2CCC[N@H+](C)C2)S1	REAL300004088603	1	48	0.0	-77.49	364.98	8.09	-69.40
CC1=CC2=C(NC(=O)C[N@@H+]3CCCC(C(=O)[O-])C3)N=CC=C2C=C1	REAL300004088682	0	45	0.0	-52.74	350.53	9.99	-42.75
CC1=CC2=C(NC(=O)C[N@H+]3CCCC(C(=O)[O-])C3)N=CC=C2C=C1	REAL300004088682	1	45	0.0	-54.35	345.04	10.01	-44.34
COC1=CC=C(C2=NOC(CNC(=O)C[N@@H+]3CCCC(C(=O)[O-])C3)=C2)C=C1	REAL300004088940	0	50	0.0	-51.36	394.91	7.86	-43.50
COC1=CC=C(C2=NOC(CNC(=O)C[N@H+]3CCCC(C(=O)[O-])C3)=C2)C=C1	REAL300004088940	1	50	0.0	-55.70	401.65	7.90	-47.80
CC1=CC2=CC=NC(NC(=O)C[N@@H+]3CCCC(C(=O)[O-])C3)=C2C=C1	REAL300004089059	0	45	0.0	-53.20	350.54	9.99	-43.21
CC1=CC2=CC=NC(NC(=O)C[N@H+]3CCCC(C(=O)[O-])C3)=C2C=C1	REAL300004089059	1	45	0.0	-54.89	345.08	10.01	-44.88
O=C([O-])C1CCC[N@H+](CC(=O)NC2=NN(C3CCOCC3)C=C2)C1	REAL300004089371	1	48	0.0	-52.29	365.79	6.89	-45.40
O=C([O-])C1CCC[N@@H+](CC(=O)NC2=NN(C3CCOCC3)C=C2)C1	REAL300004089371	1	48	0.0	-51.57	364.63	6.85	-44.72
COC1=CC=CC=C1C1=NOC(CNC(=O)C[N@@H+]2CCCC(C(=O)[O-])C2)=C1	REAL300004089525	0	50	0.0	-52.30	392.77	8.12	-44.18
COC1=CC=CC=C1C1=NOC(CNC(=O)C[N@H+]2CCCC(C(=O)[O-])C2)=C1	REAL300004089525	1	50	0.0	-56.18	398.98	8.14	-48.04
O=C([O-])C1CCC[N@H+](CC(=O)NC2=C3NC=CC3=CC=N2)C1	REAL300004089620	0	40	0.0	-55.24	318.75	7.05	-48.19
O=C([O-])C1CCC[N@@H+](CC(=O)NC2=C3NC=CC3=CC=N2)C1	REAL300004089620	1	40	0.0	-54.41	317.55	7.02	-47.39
CN1C=C(NC(=O)C[N@@H+]2CCCC(C(=O)[O-])C2)C(C2=CC=CO2)=N1	REAL300004089759	0	44	0.0	-52.65	353.35	6.79	-45.86
CN1C=C(NC(=O)C[N@H+]2CCCC(C(=O)[O-])C2)C(C2=CC=CO2)=N1	REAL300004089759	1	44	0.0	-50.38	347.87	6.81	-43.57
CC1=NOC([C@@H]2OCC[C@@H]2NC(=O)C[N@@H+]2CCCC(C(=O)[O-])C2)=N1	REAL300004089873	0	46	0.0	-45.93	353.42	3.55	-42.38
CC1=NOC([C@@H]2OCC[C@@H]2NC(=O)C[N@H+]2CCCC(C(=O)[O-])C2)=N1	REAL300004089873	1	46	0.0	-49.25	361.08	3.59	-45.66
O=C([O-])C1CCC[N@H+](CC(=O)NC2=NN(C3CCSCC3)C=C2)C1	REAL300004090367	1	48	0.0	-52.31	375.95	9.01	-43.30
O=C([O-])C1CCC[N@@H+](CC(=O)NC2=NN(C3CCSCC3)C=C2)C1	REAL300004090367	1	48	0.0	-51.54	374.74	8.99	-42.55
O=C([O-])C1CCC[N@H+](CC(=O)NC2=C3CCCCN3N=C2)C1	REAL300004090457	1	44	0.0	-54.31	328.04	6.70	-47.61
O=C([O-])C1CCC[N@@H+](CC(=O)NC2=C3CCCCN3N=C2)C1	REAL300004090457	1	44	0.0	-53.33	333.53	6.67	-46.66
CN1N=CC(NC(=O)C[N@@H+]2CCCC(C(=O)[O-])C2)=C1C1CC1	REAL300004090524	1	44	0.0	-52.15	341.61	7.00	-45.15
CN1N=CC(NC(=O)C[N@H+]2CCCC(C(=O)[O-])C2)=C1C1CC1	REAL300004090524	1	44	0.0	-52.82	336.40	7.21	-45.61
CC1(C)CCC2=C(C1)C(CNC(=O)C[N@@H+]1CCCC(C(=O)[O-])C1)=NO2	REAL300004090805	0	52	0.0	-46.94	384.65	8.40	-38.54
CC1(C)CCC2=C(C1)C(CNC(=O)C[N@H+]1CCCC(C(=O)[O-])C1)=NO2	REAL300004090805	1	52	0.0	-48.94	390.86	8.42	-40.52
O=C([O-])C1CCC[N@H+](CC(=O)NCC2=NOC(C3=CC=C(F)C=C3F)=C2)C1	REAL300004090933	0	46	0.0	-54.11	386.13	8.68	-45.43
O=C([O-])C1CCC[N@@H+](CC(=O)NCC2=NOC(C3=CC=C(F)C=C3F)=C2)C1	REAL300004090933	1	46	0.0	-50.45	379.93	8.66	-41.79
O=C([O-])C1CCC[N@H+](CC(=O)NC2=CC=C3CCCCC3=N2)C1	REAL300004091035	1	46	0.0	-53.18	343.72	9.44	-43.74
O=C([O-])C1CCC[N@@H+](CC(=O)NC2=CC=C3CCCCC3=N2)C1	REAL300004091035	1	46	0.0	-51.13	349.21	9.41	-41.72
CC1=CN(CC2=CC=CC=C2)N=C1NC(=O)C[N@@H+]1CCCC(C(=O)[O-])C1	REAL300004091305	1	50	0.0	-52.74	397.00	10.79	-41.95
CC1=CN(CC2=CC=CC=C2)N=C1NC(=O)C[N@H+]1CCCC(C(=O)[O-])C1	REAL300004091305	1	50	0.0	-53.45	398.20	10.82	-42.63
CCC1=CC=C(C)N=C1NC(=O)C[N@@H+]1CCCC(C(=O)[O-])C1	REAL300004091433	1	45	0.0	-50.47	347.37	9.10	-41.37
CCC1=CC=C(C)N=C1NC(=O)C[N@H+]1CCCC(C(=O)[O-])C1	REAL300004091433	1	45	0.0	-52.12	341.89	9.13	-42.99
CC1=CC=NC(NC(=O)C[N@@H+]2CCCC(C(=O)[O-])C2)=C1C1CC1	REAL300004091509	1	46	0.0	-46.97	343.32	9.29	-37.68
CC1=CC=NC(NC(=O)C[N@H+]2CCCC(C(=O)[O-])C2)=C1C1CC1	REAL300004091509	1	46	0.0	-51.81	344.56	9.73	-42.08
CC1=CC=NC(NC(=O)C[N@@H+]2CCCC(C(=O)[O-])C2)=C1C1CC1	REAL300004091590	1	46	0.0	-46.97	343.32	9.29	-37.68
CC1=CC=NC(NC(=O)C[N@H+]2CCCC(C(=O)[O-])C2)=C1C1CC1	REAL300004091590	1	46	0.0	-51.81	344.56	9.73	-42.08
CC1=CC=CC(C2=CC=C(NC(=O)C[N@@H+]3CCCC(C(=O)[O-])C3)N=C2)=C1	REAL300004091699	1	49	0.0	-53.07	382.00	11.05	-42.02
CC1=CC=CC(C2=CC=C(NC(=O)C[N@H+]3CCCC(C(=O)[O-])C3)N=C2)=C1	REAL300004091699	1	49	0.0	-53.88	383.19	11.08	-42.80
CCSCC1=CC=CN=C1NC(=O)C[N@@H+]1CCCC(C(=O)[O-])C1	REAL300004091828	1	46	0.0	-47.70	363.95	9.45	-38.25
CCSCC1=CC=CN=C1NC(=O)C[N@H+]1CCCC(C(=O)[O-])C1	REAL300004091828	1	46	0.0	-51.14	364.77	9.90	-41.24
CC(C)[C@@H]1CC[C@@H](C)C[C@H]1NC(=O)C[N@@H+]1CCCC(C(=O)[O-])C1	REAL300004091936	0	55	0.0	-46.43	391.36	9.61	-36.82
CC(C)[C@@H]1CC[C@@H](C)C[C@H]1NC(=O)C[N@H+]1CCCC(C(=O)[O-])C1	REAL300004091936	1	55	0.0	-45.81	385.17	9.76	-36.05
O=C([O-])C1CCC[N@H+](CC(=O)N2CCC(OC3=CC=CC=C3)CC2)C1	REAL300004092048	0	51	0.0	-47.05	373.42	9.44	-37.61
O=C([O-])C1CCC[N@@H+](CC(=O)N2CCC(OC3=CC=CC=C3)CC2)C1	REAL300004092048	1	51	0.0	-50.00	380.88	9.91	-40.09
O=C([O-])C1CCC[N@H+](CC(=O)N2CCCN3N=NC=C3C2)C1	REAL300004092161	0	43	0.0	-54.84	318.65	5.77	-49.07
O=C([O-])C1CCC[N@@H+](CC(=O)N2CCCN3N=NC=C3C2)C1	REAL300004092161	1	43	0.0	-58.94	326.18	6.25	-52.69
CCC(NC(=O)C[N@@H+]1CCCC(C(=O)[O-])C1)C1=CC=CC2=CC=CC=C21	REAL300004092269	0	52	0.0	-47.47	389.13	11.05	-36.42
CCC(NC(=O)C[N@H+]1CCCC(C(=O)[O-])C1)C1=CC=CC2=CC=CC=C21	REAL300004092269	1	52	0.0	-51.02	392.62	11.76	-39.26
C[C@@H]1CN(C(=O)C2CC[NH+](CC3=CC=CC=C3)CC2)C[C@H]1CC(=O)[O-]	REAL300004093635	0	53	0.0	-83.45	394.12	11.10	-72.35
C[C@@H]1CN(C(=O)C2CCC[N@@H+]2CC2=CC=CC=C2)C[C@H]1CC(=O)[O-]	REAL300004094416	0	50	0.0	-65.28	373.34	10.27	-55.01
C[C@@H]1CN(C(=O)C2CCC[N@H+]2CC2=CC=CC=C2)C[C@H]1CC(=O)[O-]	REAL300004094416	1	50	0.0	-69.16	379.11	10.60	-58.56
C[C@@H]1CN(C(=O)C2CCC[N@@H+]2CC2=CC=C(Cl)C=C2)C[C@H]1CC(=O)[O-]	REAL300004095212	1	50	0.0	-73.14	396.48	11.15	-61.99
C[C@@H]1CN(C(=O)C2CCC[N@H+]2CC2=CC=C(Cl)C=C2)C[C@H]1CC(=O)[O-]	REAL300004095212	1	50	0.0	-71.88	393.63	11.19	-60.69
CC1=[NH+]C=C2CCC(C(=O)N3C[C@@H](C)[C@H](CC(=O)[O-])C3)CN12	REAL300004095300	1	45	0.0	-69.35	346.80	8.82	-60.53
C[C@@H]1CN(C(=O)C(C[NH+]2CCCC2)C2=CC=CC=C2)C[C@H]1CC(=O)[O-]	REAL300004095301	0	53	0.0	-70.65	387.23	10.59	-60.06
CC1=NC(C[NH+]2CCC(C(=O)N3C[C@@H](C)[C@H](CC(=O)[O-])C3)CC2)=CS1	REAL300004095366	1	52	0.0	-83.58	402.43	8.91	-74.67
C[C@@H]1CN(C(=O)CCC2=CC=C(OCC[NH+](C)C)C=C2)C[C@H]1CC(=O)[O-]	REAL300004095441	0	56	0.0	-81.20	431.79	10.97	-70.23
C[C@@H]1CN(C(=O)C2=CC=CC(C[N@H+](C)CC3=CC=CC=C3)=C2)C[C@H]1CC(=O)[O-]	REAL300004095455	0	56	0.0	-67.28	427.81	12.85	-54.43
C[C@@H]1CN(C(=O)C2=CC=CC(C[N@@H+](C)CC3=CC=CC=C3)=C2)C[C@H]1CC(=O)[O-]	REAL300004095455	1	56	0.0	-66.92	428.81	12.84	-54.08
C[C@@H]1CN(C(=O)C2(C)CC[NH+](CC3=CC=CC=C3)CC2)C[C@H]1CC(=O)[O-]	REAL300004095456	0	56	0.0	-68.98	403.18	11.28	-57.70
C[C@@H]1CN(C(=O)C2(C(F)(F)F)CC[N@H+](CC3=CC=CC=C3)C2)C[C@H]1CC(=O)[O-]	REAL300004095499	0	53	0.0	-74.92	406.15	10.93	-63.99
C[C@@H]1CN(C(=O)C2(C(F)(F)F)CC[N@@H+](CC3=CC=CC=C3)C2)C[C@H]1CC(=O)[O-]	REAL300004095499	1	53	0.0	-68.73	403.02	10.81	-57.92
C[C@@H]1CN(C(=O)C2(C[NH+](C)C)CCCCC2)C[C@H]1CC(=O)[O-]	REAL300004095539	0	52	0.0	-68.37	356.61	8.96	-59.41
C[C@@H]1CN(C(=O)CC[N@H+](C)C2CCCCC2)C[C@H]1CC(=O)[O-]	REAL300004095542	0	52	0.0	-75.25	376.14	9.84	-65.41
C[C@@H]1CN(C(=O)CC[N@@H+](C)C2CCCCC2)C[C@H]1CC(=O)[O-]	REAL300004095542	1	52	0.0	-75.32	376.14	9.82	-65.50
C[C@@H]1CN(C(=O)C2CCCC[N@@H+]2CC2=CC=C(F)C=C2)C[C@H]1CC(=O)[O-]	REAL300004095566	1	53	0.0	-69.88	389.39	10.92	-58.96
C[C@@H]1CN(C(=O)C2CCCC[N@H+]2CC2=CC=C(F)C=C2)C[C@H]1CC(=O)[O-]	REAL300004095566	1	53	0.0	-71.25	401.84	11.30	-59.95
C[C@@H]1CN(C(=O)C2CCC[N@@H+]2CC2=CC=C(F)C=C2)C[C@H]1CC(=O)[O-]	REAL300004095567	1	50	0.0	-74.09	386.16	10.70	-63.39
C[C@@H]1CN(C(=O)C2CCC[N@H+]2CC2=CC=C(F)C=C2)C[C@H]1CC(=O)[O-]	REAL300004095567	1	50	0.0	-72.82	383.31	10.74	-62.08
C[C@@H]1CN(C(=O)C2=CC=C(NC3=CC=[NH+]C=C3)C=C2)C[C@H]1CC(=O)[O-]	REAL300004095622	0	46	0.0	-54.20	362.75	8.38	-45.82
C[C@@H]1CN(C(=O)C2=C(C3=CC=CC=C3)N(CC[NH+](C)C)N=C2)C[C@H]1CC(=O)[O-]	REAL300004095627	0	56	0.0	-82.53	429.61	10.64	-71.89
C[C@@H]1CN(C(=O)C2CCCC[N@@H+]2C2CCCC2)C[C@H]1CC(=O)[O-]	REAL300004095653	0	53	0.0	-63.98	373.78	9.97	-54.01
C[C@@H]1CN(C(=O)C2CCCC[N@H+]2C2CCCC2)C[C@H]1CC(=O)[O-]	REAL300004095653	1	53	0.0	-64.54	373.15	9.92	-54.62
C[C@@H]1CN(C(=O)C2CCC([NH+]3CCOCC3)CC2)C[C@H]1CC(=O)[O-]	REAL300004095654	0	54	0.0	-70.16	379.17	8.02	-62.14
C[C@@H]1CN(C(=O)CCCC[NH+]2CCOCC2)C[C@H]1CC(=O)[O-]	REAL300004095682	1	50	0.0	-80.17	376.08	7.80	-72.37
CC[N@H+](CC1=CC=C(C(=O)N2C[C@@H](C)[C@H](CC(=O)[O-])C2)C=C1)C(C)C	REAL300004095683	0	55	0.0	-85.85	390.97	10.43	-75.42
CC[N@@H+](CC1=CC=C(C(=O)N2C[C@@H](C)[C@H](CC(=O)[O-])C2)C=C1)C(C)C	REAL300004095683	1	55	0.0	-83.21	390.18	10.36	-72.85
C[C@@H]1CN(C(=O)C2CC[N@H+](CC3=CC=CC=C3)C2)C[C@H]1CC(=O)[O-]	REAL300004095707	0	50	0.0	-75.63	377.63	10.40	-65.23
C[C@@H]1CN(C(=O)C2CC[N@@H+](CC3=CC=CC=C3)C2)C[C@H]1CC(=O)[O-]	REAL300004095707	1	50	0.0	-74.62	379.48	10.47	-64.15
C[C@@H]1CN(C(=O)C2CC[NH+](C3CCSC3)CC2)C[C@H]1CC(=O)[O-]	REAL300004095708	0	51	0.0	-86.63	377.35	9.82	-76.81
C[C@@H]1CN(C(=O)C(C2=CC=CC=C2)N2CC[NH+](C)CC2)C[C@H]1CC(=O)[O-]	REAL300004095730	1	55	0.0	-71.90	404.16	8.53	-63.37
C[C@@H]1CN(C(=O)CC2([NH+]3CCOCC3)CCCC2)C[C@H]1CC(=O)[O-]	REAL300004095731	0	54	0.0	-75.17	375.21	8.03	-67.14
CC(C(=O)N1C[C@@H](C)[C@H](CC(=O)[O-])C1)[N@H+](C)CC1=CC=CC=C1	REAL300004095734	0	49	0.0	-69.89	371.72	10.05	-59.84
CC(C(=O)N1C[C@@H](C)[C@H](CC(=O)[O-])C1)[N@@H+](C)CC1=CC=CC=C1	REAL300004095734	1	49	0.0	-69.99	369.88	10.07	-59.92
C[C@@H]1CN(C(=O)C2CCC[N@H+](CCC3=CC=CC=C3)C2)C[C@H]1CC(=O)[O-]	REAL300004095744	0	56	0.0	-78.78	417.55	11.97	-66.81
C[C@@H]1CN(C(=O)C2CCC[N@@H+](CCC3=CC=CC=C3)C2)C[C@H]1CC(=O)[O-]	REAL300004095744	1	56	0.0	-79.91	421.47	12.13	-67.78
C[C@@H]1CN(C(=O)C2=CC=C(C[NH+](C)C)N=C2)C[C@H]1CC(=O)[O-]	REAL300004095775	0	45	0.0	-81.10	348.69	7.68	-73.42
CCC[NH+](CCC)CCCC(=O)N1C[C@@H](C)[C@H](CC(=O)[O-])C1	REAL300004095787	0	54	0.0	-75.44	400.38	10.42	-65.02
C[C@@H]1CN(C(=O)C(C2=CC=CC=C2)[NH+]2CCC(O)CC2)C[C@H]1CC(=O)[O-]	REAL300004095788	1	54	0.0	-68.06	404.26	7.94	-60.12
CC[N@H+](C)C(C(=O)N1C[C@@H](C)[C@H](CC(=O)[O-])C1)C1=CC=CC=C1	REAL300004095789	0	49	0.0	-66.17	367.09	10.07	-56.10
CC[N@@H+](C)C(C(=O)N1C[C@@H](C)[C@H](CC(=O)[O-])C1)C1=CC=CC=C1	REAL300004095789	1	49	0.0	-65.35	369.44	10.13	-55.22
CC[NH+](CC)C(C(=O)N1C[C@@H](C)[C@H](CC(=O)[O-])C1)C1=CC=CC=C1	REAL300004095794	0	52	0.0	-66.26	374.12	10.76	-55.50
C[C@@H]1CN(C(=O)C(C2=CC=C(Cl)C=C2)[NH+](C)C)C[C@H]1CC(=O)[O-]	REAL300004095800	1	46	0.0	-70.45	365.96	9.93	-60.52
C[C@@H]1CN(C(=O)C2=CC=C(C[NH+]3CCCC3)C=C2)C[C@H]1CC(=O)[O-]	REAL300004095814	0	50	0.0	-84.86	377.94	10.36	-74.50
C[C@@H]1CN(C(=O)C2=CC=CC(C[NH+]3CCCCC3)=C2)C[C@H]1CC(=O)[O-]	REAL300004095821	0	53	0.0	-62.93	392.72	11.11	-51.82
CCN1CCC([NH+]2CCC(C(=O)N3C[C@@H](C)[C@H](CC(=O)[O-])C3)CC2)CC1	REAL300004095827	0	61	0.0	-81.36	428.79	8.87	-72.49
C[C@@H]1CN(C(=O)C2=CC=C(C[NH+]3CC(C)OC(C)C3)C=C2)C[C@H]1CC(=O)[O-]	REAL300004095834	1	57	0.0	-89.38	425.65	10.05	-79.33
C[C@@H]1CN(C(=O)CC2C[N@H+](CC3=CC=CC=C3)CCO2)C[C@H]1CC(=O)[O-]	REAL300004095843	1	54	0.0	-87.58	405.19	10.70	-76.88
C[C@@H]1CN(C(=O)CC2C[N@@H+](CC3=CC=CC=C3)CCO2)C[C@H]1CC(=O)[O-]	REAL300004095843	1	54	0.0	-84.39	411.88	10.74	-73.65
C[C@@H]1CN(C(=O)C2CCCC[N@@H+]2CC2=CC=CC=C2)C[C@H]1CC(=O)[O-]	REAL300004095857	0	53	0.0	-67.63	383.60	10.82	-56.81
C[C@@H]1CN(C(=O)C2CCCC[N@H+]2CC2=CC=CC=C2)C[C@H]1CC(=O)[O-]	REAL300004095857	1	53	0.0	-67.45	395.42	11.23	-56.22
CC1=C(C(=O)N2C[C@@H](C)[C@H](CC(=O)[O-])C2)C=NN1C1=CC=[NH+]C=C1	REAL300004095859	1	44	0.0	-83.14	348.33	7.72	-75.42
C[C@@H]1CN(C(=O)C2=CC=C(C[NH+]3CCCCC3)C=C2)C[C@H]1CC(=O)[O-]	REAL300004095867	0	53	0.0	-85.19	394.68	11.07	-74.12
C[C@@H]1CN(C(=O)C2=NOC(C[NH+]3CCCC3)=C2)C[C@H]1CC(=O)[O-]	REAL300004095879	1	46	0.0	-80.49	359.14	8.60	-71.89
C[C@@H]1CN(C(=O)C2=CC=C(CC[NH+](C)C)C=C2)C[C@H]1CC(=O)[O-]	REAL300004095880	0	49	0.0	-88.80	373.26	10.02	-78.78
C[C@@H]1CN(C(=O)C2C[N@H+](CC3=CC=CC=C3)CCO2)C[C@H]1CC(=O)[O-]	REAL300004095888	1	51	0.0	-79.73	380.50	9.85	-69.88
C[C@@H]1CN(C(=O)C2C[N@@H+](CC3=CC=CC=C3)CCO2)C[C@H]1CC(=O)[O-]	REAL300004095888	1	51	0.0	-73.82	380.71	9.91	-63.91
C[C@@H]1CN(C(=O)C2=CC=CC=C2OCC[N@@H+]2CCCCC2C)C[C@H]1CC(=O)[O-]	REAL300004095894	0	60	0.0	-64.40	433.85	12.14	-52.26
C[C@@H]1CN(C(=O)C2=CC=CC=C2OCC[N@H+]2CCCCC2C)C[C@H]1CC(=O)[O-]	REAL300004095894	1	60	0.0	-65.62	433.83	12.12	-53.50
CC(C(=O)N1C[C@@H](C)[C@H](CC(=O)[O-])C1)[NH+]1CCC(CC2=CC=CC=C2)CC1	REAL300004095902	0	59	0.0	-67.49	434.45	12.62	-54.87
CC(C(=O)N1C[C@@H](C)[C@H](CC(=O)[O-])C1)[NH+]1CCSCC1	REAL300004095932	1	44	0.0	-68.85	335.32	8.15	-60.70
C[C@@H]1CN(C(=O)C[N@H+](C)CCC2=CC=CC=C2)C[C@H]1CC(=O)[O-]	REAL300004095939	0	49	0.0	-72.60	376.86	10.63	-61.97
C[C@@H]1CN(C(=O)C[N@@H+](C)CCC2=CC=CC=C2)C[C@H]1CC(=O)[O-]	REAL300004095939	1	49	0.0	-72.07	377.82	10.62	-61.45
COCCOCC[N@H+](C)CCC(=O)N1C[C@@H](C)[C@H](CC(=O)[O-])C1	REAL300004095940	0	53	0.0	-74.74	405.87	6.85	-67.89
COCCOCC[N@@H+](C)CCC(=O)N1C[C@@H](C)[C@H](CC(=O)[O-])C1	REAL300004095940	1	53	0.0	-75.84	405.90	6.86	-68.98
C[C@@H]1CN(C(=O)CCC[NH+]2CCN(C3=CC=CC=C3)CC2)C[C@H]1CC(=O)[O-]	REAL300004095950	0	58	0.0	-80.60	432.11	10.35	-70.25
C[C@@H]1CN(C(=O)C2CCCC[N@@H+]2CC2=CC=NC=C2)C[C@H]1CC(=O)[O-]	REAL300004095951	1	52	0.0	-70.23	377.99	9.11	-61.12
C[C@@H]1CN(C(=O)C2CCCC[N@H+]2CC2=CC=NC=C2)C[C@H]1CC(=O)[O-]	REAL300004095951	1	52	0.0	-71.53	390.53	9.50	-62.03
C[C@@H]1CN(C(=O)C2CCCC[N@@H+]2CC2=CC=CN=C2)C[C@H]1CC(=O)[O-]	REAL300004095952	1	52	0.0	-68.72	390.36	9.44	-59.28
C[C@@H]1CN(C(=O)C2CCCC[N@H+]2CC2=CC=CN=C2)C[C@H]1CC(=O)[O-]	REAL300004095952	1	52	0.0	-75.56	381.57	9.15	-66.41
C[C@@H]1CN(C(=O)C[N@H+](C)C2CCSC2)C[C@H]1CC(=O)[O-]	REAL300004095976	0	44	0.0	-74.36	338.65	8.36	-66.00
C[C@@H]1CN(C(=O)C[N@@H+](C)C2CCSC2)C[C@H]1CC(=O)[O-]	REAL300004095976	1	44	0.0	-73.56	337.20	8.44	-65.12
CC(C)[NH+]1CCN(CCC(=O)N2C[C@@H](C)[C@H](CC(=O)[O-])C2)CC1	REAL300004095987	0	54	0.0	-76.69	387.94	7.01	-69.68
CC(C)N1CC[NH+](CCC(=O)N2C[C@@H](C)[C@H](CC(=O)[O-])C2)CC1	REAL300004095987	1	54	0.0	-74.69	389.89	7.25	-67.44
CC(C)[NH+]1CCN(CCCC(=O)N2C[C@@H](C)[C@H](CC(=O)[O-])C2)CC1	REAL300004095988	0	57	0.0	-75.37	410.71	7.96	-67.41
CC(C)N1CC[NH+](CCCC(=O)N2C[C@@H](C)[C@H](CC(=O)[O-])C2)CC1	REAL300004095988	1	57	0.0	-76.25	411.17	7.99	-68.26
C[C@@H]1CN(C(=O)C2=CN(CC[NH+](C)C)N=C2)C[C@H]1CC(=O)[O-]	REAL300004095990	0	46	0.0	-83.04	357.46	7.27	-75.77
CC1=CC=CC(N2CC[NH+](CCC(=O)N3C[C@@H](C)[C@H](CC(=O)[O-])C3)CC2)=C1	REAL300004095995	0	58	0.0	-78.72	432.03	10.24	-68.48
C[C@@H]1CN(C(=O)CC[NH+]2CCN(C3=CC=CC=C3)CC2)C[C@H]1CC(=O)[O-]	REAL300004095997	0	55	0.0	-78.78	410.52	9.58	-69.20
C[C@@H]1CN(C(=O)C2CCC[N@H+](CC3=CC=CN=C3)C2)C[C@H]1CC(=O)[O-]	REAL300004096001	0	52	0.0	-78.35	393.93	9.42	-68.93
C[C@@H]1CN(C(=O)C2CCC[N@@H+](CC3=CC=CN=C3)C2)C[C@H]1CC(=O)[O-]	REAL300004096001	1	52	0.0	-82.27	383.79	9.30	-72.97
CC(C(=O)N1C[C@@H](C)[C@H](CC(=O)[O-])C1)[N@@H+]1CCC2=CC=CC=C2C1	REAL300004096006	1	50	0.0	-69.95	375.38	10.48	-59.47
CC(C(=O)N1C[C@@H](C)[C@H](CC(=O)[O-])C1)[N@H+]1CCC2=CC=CC=C2C1	REAL300004096006	1	50	0.0	-70.87	373.65	10.50	-60.37
CCC(CC)C(C(=O)N1C[C@@H](C)[C@H](CC(=O)[O-])C1)[NH+]1CCOCC1	REAL300004096021	1	56	0.0	-66.14	380.37	8.39	-57.75
C[C@@H]1CN(C(=O)CC2CC[N@H+](CC3=CC=CC=C3)C2)C[C@H]1CC(=O)[O-]	REAL300004096034	0	53	0.0	-80.78	400.84	11.35	-69.43
C[C@@H]1CN(C(=O)CC2CC[N@@H+](CC3=CC=CC=C3)C2)C[C@H]1CC(=O)[O-]	REAL300004096034	1	53	0.0	-81.06	402.72	11.44	-69.62
C[C@@H]1CN(C(=O)C2=NN(CC[NH+](C)C)C=C2)C[C@H]1CC(=O)[O-]	REAL300004096046	0	46	0.0	-90.69	359.97	7.87	-82.82
C[C@@H]1CN(C(=O)C2=CC=NN2CC[NH+](C)C)C[C@H]1CC(=O)[O-]	REAL300004096047	0	46	0.0	-61.88	352.40	7.36	-54.52
CCC1=[NH+]C=CN1C(C)CC(=O)N1C[C@@H](C)[C@H](CC(=O)[O-])C1	REAL300004096052	1	47	0.0	-68.11	363.68	9.45	-58.66
C[C@@H]1CN(C(=O)C2=NNC(C3CCC[N@@H+]3C)=C2)C[C@H]1CC(=O)[O-]	REAL300004096055	1	47	0.0	-82.32	354.80	7.12	-75.20
C[C@@H]1CN(C(=O)C2=NNC(C3CCC[N@H+]3C)=C2)C[C@H]1CC(=O)[O-]	REAL300004096055	1	47	0.0	-81.92	355.69	7.07	-74.85
C[C@@H]1CN(C(=O)C2CCC[N@H+](CC3=CC=CC(F)=C3)C2)C[C@H]1CC(=O)[O-]	REAL300004096066	0	53	0.0	-78.16	405.57	11.34	-66.82
C[C@@H]1CN(C(=O)C2CCC[N@@H+](CC3=CC=CC(F)=C3)C2)C[C@H]1CC(=O)[O-]	REAL300004096066	1	53	0.0	-75.98	401.06	11.19	-64.79
C[C@@H]1CN(C(=O)C2CCC[N@@H+]2CC2=CC=CC=N2)C[C@H]1CC(=O)[O-]	REAL300004096067	1	49	0.0	-64.94	374.89	9.09	-55.85
C[C@@H]1CN(C(=O)C2CCC[N@H+]2CC2=CC=CC=N2)C[C@H]1CC(=O)[O-]	REAL300004096067	1	49	0.0	-65.41	369.67	8.44	-56.97
C[C@@H]1CN(C(=O)CC[NH+]2CCN(C3=CC=CC=N3)CC2)C[C@H]1CC(=O)[O-]	REAL300004096071	0	54	0.0	-77.66	408.27	8.99	-68.67
C[C@@H]1CN(C(=O)C2CC[N@@H+](C3CCCCC3)C2)C[C@H]1CC(=O)[O-]	REAL300004096117	0	53	0.0	-74.35	381.19	10.02	-64.33
C[C@@H]1CN(C(=O)C2CC[N@H+](C3CCCCC3)C2)C[C@H]1CC(=O)[O-]	REAL300004096117	1	53	0.0	-75.53	382.55	10.00	-65.53
C[C@@H]1CN(C(=O)C2C[N@H+](CC3=CC=CC=C3)CC23CCOC3)C[C@H]1CC(=O)[O-]	REAL300004096137	0	58	0.0	-76.83	424.69	9.89	-66.94
C[C@@H]1CN(C(=O)C2C[N@@H+](CC3=CC=CC=C3)CC23CCOC3)C[C@H]1CC(=O)[O-]	REAL300004096137	1	58	0.0	-75.69	428.09	10.68	-65.01
C[C@@H]1CN(C(=O)C(C)(C)C[NH+]2CCOCC2)C[C@H]1CC(=O)[O-]	REAL300004096144	0	50	0.0	-73.63	351.80	6.85	-66.78
CC(C)[N@@H+]1CCC(C(=O)N2C[C@@H](C)[C@H](CC(=O)[O-])C2)C(C2=CN(C)N=C2)C1	REAL300004096147	0	59	0.0	-84.49	432.30	9.91	-74.58
CC(C)[N@H+]1CCC(C(=O)N2C[C@@H](C)[C@H](CC(=O)[O-])C2)C(C2=CN(C)N=C2)C1	REAL300004096147	1	59	0.0	-73.11	423.84	9.81	-63.30
C[C@@H]1CN(C(=O)C2CC[N@H+](C)CC2C2=CN(C)N=C2)C[C@H]1CC(=O)[O-]	REAL300004096148	0	53	0.0	-79.95	382.95	8.17	-71.78
C[C@@H]1CN(C(=O)C2CC[N@@H+](C)CC2C2=CN(C)N=C2)C[C@H]1CC(=O)[O-]	REAL300004096148	1	53	0.0	-80.45	390.78	8.60	-71.85
C[C@@H]1CN(C(=O)C2=CC=CC(CN3CC[NH+](C)CC3)=C2)C[C@H]1CC(=O)[O-]	REAL300004096154	0	55	0.0	-75.04	411.65	8.64	-66.40
C[C@@H]1CN(C(=O)C2=CC=C(CN3CC[NH+](C)CC3)C=C2)C[C@H]1CC(=O)[O-]	REAL300004096155	0	55	0.0	-82.68	409.38	8.60	-74.08
C[C@@H]1CN(C(=O)C2=CC=C(C[NH+]3CCN(C)CC3)C=C2)C[C@H]1CC(=O)[O-]	REAL300004096155	1	55	0.0	-87.27	411.96	8.60	-78.67
CC[NH+](CC)CCOC1=CC=C(C(=O)N2C[C@@H](C)[C@H](CC(=O)[O-])C2)C=C1	REAL300004096156	0	56	0.0	-85.28	415.68	10.28	-75.00
C[C@@H]1CN(C(=O)C2=CC=C(C[NH+]3CCC(CO)CC3)C=C2)C[C@H]1CC(=O)[O-]	REAL300004096257	0	57	0.0	-90.08	427.14	8.45	-81.63
C[C@@H]1CN(C(=O)C2=CC=CC(C[NH+](C)C)=C2)C[C@H]1CC(=O)[O-]	REAL300004096261	0	46	0.0	-64.53	352.20	9.24	-55.29
C[C@@H]1CN(C(=O)C2CCC[N@H+](CC3=CC=CC=C3)C2)C[C@H]1CC(=O)[O-]	REAL300004096262	0	53	0.0	-69.52	388.74	11.27	-58.25
C[C@@H]1CN(C(=O)C2CCC[N@@H+](CC3=CC=CC=C3)C2)C[C@H]1CC(=O)[O-]	REAL300004096262	1	53	0.0	-69.63	388.87	11.27	-58.36
C[C@@H]1CN(C(=O)C2=CC=CC=C2C[NH+](C)C)C[C@H]1CC(=O)[O-]	REAL300004096318	0	46	0.0	-59.60	349.75	9.30	-50.30
CC[NH+]1CCN(CCC(=O)N2C[C@@H](C)[C@H](CC(=O)[O-])C2)CC1	REAL300004096320	0	51	0.0	-77.30	376.31	6.89	-70.41
CCN1CC[NH+](CCC(=O)N2C[C@@H](C)[C@H](CC(=O)[O-])C2)CC1	REAL300004096320	1	51	0.0	-74.78	376.33	6.90	-67.88
CC(C)C(C(=O)N1C[C@@H](C)[C@H](CC(=O)[O-])C1)[NH+]1CCCCC1	REAL300004096323	0	52	0.0	-64.40	356.80	9.29	-55.11
C[C@@H]1CN(C(=O)C(C2=CC=CC=C2)[NH+](C)C)C[C@H]1CC(=O)[O-]	REAL300004096324	1	46	0.0	-67.26	349.23	9.41	-57.85
C[C@@H]1CN(C(=O)C2(O)CC[N@H+](CC3=CC=CC=C3)C2)C[C@H]1CC(=O)[O-]	REAL300004096328	0	51	0.0	-51.10	384.63	7.61	-43.49
C[C@@H]1CN(C(=O)C2(O)CC[N@@H+](CC3=CC=CC=C3)C2)C[C@H]1CC(=O)[O-]	REAL300004096328	1	51	0.0	-71.68	389.58	7.51	-64.17
CC(C)C1=[NH+]C=CN1CCC(=O)N1C[C@@H](C)[C@H](CC(=O)[O-])C1	REAL300004096333	1	47	0.0	-67.60	363.19	9.37	-58.23
C[C@@H]1CN(C(=O)C2=C(C[NH+](C)C)C3=CC=CC=C3O2)C[C@H]1CC(=O)[O-]	REAL300004096334	0	49	0.0	-60.97	379.89	10.09	-50.88
C[C@@H]1CN(C(=O)C2CCC[N@@H+]2C2CCCC2)C[C@H]1CC(=O)[O-]	REAL300004096338	0	50	0.0	-67.84	358.02	9.58	-58.26
C[C@@H]1CN(C(=O)C2CCC[N@H+]2C2CCCC2)C[C@H]1CC(=O)[O-]	REAL300004096338	1	50	0.0	-71.18	353.08	9.75	-61.43
C[C@@H]1CN(C(=O)C(C2=CC=CC=C2)[NH+]2CCSCC2)C[C@H]1CC(=O)[O-]	REAL300004096361	1	51	0.0	-62.82	387.96	10.93	-51.89
CC(C)C(C(=O)N1C[C@@H](C)[C@H](CC(=O)[O-])C1)[NH+]1CC(C)OC(C)C1	REAL300004096362	1	56	0.0	-66.82	388.48	8.41	-58.41
C[C@@H]1CN(C(=O)C2=CC=C3NC4=C(C[N@H+](C)CC4)C3=C2)C[C@H]1CC(=O)[O-]	REAL300004096390	1	51	0.0	-92.82	387.52	9.67	-83.15
C[C@@H]1CN(C(=O)C2=CC=C3NC4=C(C[N@@H+](C)CC4)C3=C2)C[C@H]1CC(=O)[O-]	REAL300004096390	1	51	0.0	-91.50	388.86	9.69	-81.81
CC[NH+](CC)CC1=CC=C(C(=O)N2C[C@@H](C)[C@H](CC(=O)[O-])C2)O1	REAL300004096442	0	49	0.0	-82.42	370.45	9.14	-73.28
CC1=CC=C(N2CCC(C(=O)N3C[C@@H](C)[C@H](CC(=O)[O-])C3)CC2)[NH+]=C1	REAL300004096443	1	52	0.0	-76.81	392.08	9.16	-67.65
C[C@@H]1CN(C(=O)C[N@H+](C)CC2=CC=CC=C2)C[C@H]1CC(=O)[O-]	REAL300004096444	1	46	0.0	-73.27	355.39	9.78	-63.49
C[C@@H]1CN(C(=O)C[N@@H+](C)CC2=CC=CC=C2)C[C@H]1CC(=O)[O-]	REAL300004096444	1	46	0.0	-73.76	354.37	9.79	-63.97
CC(C)[NH+]1CCN(C2=CC=C(C(=O)N3C[C@@H](C)[C@H](CC(=O)[O-])C3)C=C2)CC1	REAL300004096447	0	58	0.0	-86.40	418.78	9.54	-76.86
C[C@@H]1CN(C(=O)C2=CN(C3=CC=[NH+]C=C3)N=C2)C[C@H]1CC(=O)[O-]	REAL300004096458	1	41	0.0	-81.60	331.75	7.20	-74.40
CC1C[N@@H+](CC2=CC=CC=C2)CC1C(=O)N1C[C@@H](C)[C@H](CC(=O)[O-])C1	REAL300004096492	0	53	0.0	-74.99	399.08	11.30	-63.69
CC1C[N@H+](CC2=CC=CC=C2)CC1C(=O)N1C[C@@H](C)[C@H](CC(=O)[O-])C1	REAL300004096492	1	53	0.0	-82.02	397.40	11.02	-71.00
C[C@@H]1CN(C(=O)C=CC2=CC=C(OCC[NH+](C)C)C=C2)C[C@H]1CC(=O)[O-]	REAL300004096510	0	54	0.0	-84.87	420.91	10.65	-74.22
C[C@@H]1CN(C(=O)C2=CC=C(C[NH+]3CCCCC3)O2)C[C@H]1CC(=O)[O-]	REAL300004096528	0	50	0.0	-83.23	379.70	9.83	-73.40
C[C@@H]1CN(C(=O)[C@H]2C[N@@H+](C(C)(C)C)C[C@@H]2C(F)(F)F)C[C@H]1CC(=O)[O-]	REAL300004096559	0	52	0.0	-76.16	391.10	9.32	-66.84
C[C@@H]1CN(C(=O)[C@H]2C[N@H+](C(C)(C)C)C[C@@H]2C(F)(F)F)C[C@H]1CC(=O)[O-]	REAL300004096559	1	52	0.0	-71.23	386.27	9.19	-62.04
C[C@@H]1CN(C(=O)[C@]23CC[C@H]2C[N@H+](CC2=CC=CC=C2)C3)C[C@H]1CC(=O)[O-]	REAL300004096798	0	54	0.0	-81.38	402.29	11.37	-70.01
C[C@@H]1CN(C(=O)[C@]23CC[C@H]2C[N@@H+](CC2=CC=CC=C2)C3)C[C@H]1CC(=O)[O-]	REAL300004096798	1	54	0.0	-79.77	404.61	11.46	-68.31
C[C@@H]1CN(C(=O)C2CCCC[N@@H+]2CC2=CC=CC(F)=C2)C[C@H]1CC(=O)[O-]	REAL300004096830	1	53	0.0	-67.98	400.59	11.32	-56.66
C[C@@H]1CN(C(=O)C2CCCC[N@H+]2CC2=CC=CC(F)=C2)C[C@H]1CC(=O)[O-]	REAL300004096830	1	53	0.0	-73.57	401.40	11.35	-62.22
C[C@@H]1CN(C(=O)C2C[N@H+](C)CC2C(F)(F)F)C[C@H]1CC(=O)[O-]	REAL300004096913	0	43	0.0	-84.83	328.17	8.36	-76.47
C[C@@H]1CN(C(=O)C2C[N@@H+](C)CC2C(F)(F)F)C[C@H]1CC(=O)[O-]	REAL300004096913	1	43	0.0	-85.82	339.61	7.79	-78.03
C[C@@H]1CN(C(=O)C2=CC=CC(CC[NH+](C)C)=C2)C[C@H]1CC(=O)[O-]	REAL300004097345	0	49	0.0	-80.77	376.30	10.11	-70.66
C[C@@H]1CN(C(=O)C2=CC=C(OCC[NH+](C)C)C=C2)C[C@H]1CC(=O)[O-]	REAL300004097351	0	50	0.0	-60.74	380.65	9.03	-51.71
C[C@@H]1CN(C(=O)CC2CC[NH+](CC3=CC=CC=C3)CC2)C[C@H]1CC(=O)[O-]	REAL300004097430	0	56	0.0	-73.66	417.48	12.18	-61.48
C[C@@H]1CN(C(=O)C2=CC=C(C[N@@H+]3CCOC(C)C3)C=C2)C[C@H]1CC(=O)[O-]	REAL300004097432	1	54	0.0	-89.99	405.56	9.46	-80.53
C[C@@H]1CN(C(=O)C2=CC=C(C[N@H+]3CCOC(C)C3)C=C2)C[C@H]1CC(=O)[O-]	REAL300004097432	1	54	0.0	-90.02	399.33	9.43	-80.59
CC(C)C[N@@H+]1CCCC(C(=O)N2C[C@@H](C)[C@H](CC(=O)[O-])C2)C1	REAL300004097518	0	52	0.0	-72.69	375.11	9.63	-63.06
CC(C)C[N@H+]1CCCC(C(=O)N2C[C@@H](C)[C@H](CC(=O)[O-])C2)C1	REAL300004097518	1	52	0.0	-72.69	375.11	9.63	-63.06
C[C@@H]1CN(C(=O)C(C)(C)C2CCC[N@H+](C)C2)C[C@H]1CC(=O)[O-]	REAL300004097526	0	52	0.0	-79.56	359.80	8.77	-70.79
C[C@@H]1CN(C(=O)C(C)(C)C2CCC[N@@H+](C)C2)C[C@H]1CC(=O)[O-]	REAL300004097526	1	52	0.0	-79.56	359.80	8.77	-70.79
O=C([O-])C1CCC[N@H+](CC(=O)N2CCCC(C3=NC4=C(CCC4)S3)C2)C1	REAL300004097608	0	53	0.0	-50.23	405.03	10.20	-40.03
O=C([O-])C1CCC[N@@H+](CC(=O)N2CCCC(C3=NC4=C(CCC4)S3)C2)C1	REAL300004097608	1	53	0.0	-50.23	405.03	10.20	-40.03
O=C(C[N@H+]1CCCC(C(=O)[O-])C1)NCC1CC2(CCC2)CO1	REAL300004097696	0	48	0.0	-47.05	355.00	6.47	-40.58
O=C([O-])C1CCC[N@H+](CC(=O)N[C@H]2CCC3=C(F)C=CC=C32)C1	REAL300004097792	0	44	0.0	-50.05	346.50	8.74	-41.31
CCOC1=CC(C(=O)[O-])=CC=C1NC(=O)C1CC[NH+](CC2=CC=CC=C2)CC1	REAL300004098784	0	54	0.0	-83.18	420.17	11.04	-72.14
CCOC1=CC(C(=O)[O-])=CC=C1NC(=O)C1CC[NH+](C2CC2)CC1	REAL300004100025	0	48	0.0	-77.62	367.94	8.68	-68.94
CCOC1=CC(C(=O)[O-])=CC=C1NC(=O)C1CCC2=C[NH+]=C(C)N2C1	REAL300004100049	1	46	0.0	-69.64	366.65	8.55	-61.09
CCOC1=CC(C(=O)[O-])=CC=C1NC(=O)C(C)N1CC[NH+](C)CC1	REAL300004100115	1	49	0.0	-75.50	369.95	5.71	-69.79
CCOC1=CC(C(=O)[O-])=CC=C1NC(=O)[C@@H]1CCCC[N@@H+]1C	REAL300004100147	1	44	0.0	-73.79	331.02	7.23	-66.56
CCOC1=CC(C(=O)[O-])=CC=C1NC(=O)[C@@H]1CCCC[N@H+]1C	REAL300004100147	1	44	0.0	-70.22	340.85	7.43	-62.79
CCOC1=CC(C(=O)[O-])=CC=C1NC(=O)C1CC[NH+](C)CC1	REAL300004100216	0	44	0.0	-80.19	343.95	7.47	-72.72
CCOC1=CC(C(=O)[O-])=CC=C1NC(=O)CC[N@H+](C)C1CCCCC1	REAL300004100270	0	53	0.0	-78.52	397.17	9.39	-69.13
CCOC1=CC(C(=O)[O-])=CC=C1NC(=O)CC[N@@H+](C)C1CCCCC1	REAL300004100270	1	53	0.0	-78.52	397.18	9.40	-69.12
CCOC1=CC(C(=O)[O-])=CC=C1NC(=O)C1=CC=C(NC2=CC=[NH+]C=C2)C=C1	REAL300004100329	0	47	0.0	-82.08	387.37	8.46	-73.62
CCOC1=CC(C(=O)[O-])=CC=C1NC(=O)C1CCC([NH+]2CCOCC2)CC1	REAL300004100344	0	55	0.0	-81.94	410.27	8.10	-73.84
CCOC1=CC(C(=O)[O-])=CC=C1NC(=O)CCCN1C=C[NH+]=C1C	REAL300004100373	1	45	0.0	-73.34	369.74	8.72	-64.62
CCOC1=CC(C(=O)[O-])=CC=C1NC(=O)CCCC[NH+]1CCOCC1	REAL300004100374	1	51	0.0	-79.93	397.86	7.41	-72.52
CCOC1=CC(C(=O)[O-])=CC=C1NC(=O)C1=CC=C(C[N@H+](CC)C(C)C)C=C1	REAL300004100376	0	56	0.0	-80.33	416.65	10.50	-69.83
CCOC1=CC(C(=O)[O-])=CC=C1NC(=O)C1=CC=C(C[N@@H+](CC)C(C)C)C=C1	REAL300004100376	1	56	0.0	-80.28	424.80	10.88	-69.40
CCOC1=CC(C(=O)[O-])=CC=C1NC(=O)C1CC[N@H+](CC2=CC=CC=C2)C1	REAL300004100413	0	51	0.0	-78.96	402.20	10.21	-68.75
CCOC1=CC(C(=O)[O-])=CC=C1NC(=O)C1CC[N@@H+](CC2=CC=CC=C2)C1	REAL300004100413	1	51	0.0	-77.86	401.91	10.20	-67.66
CCOC1=CC(C(=O)[O-])=CC=C1NC(=O)C1CC[NH+](C2CCSC2)CC1	REAL300004100414	0	52	0.0	-84.78	398.31	9.45	-75.33
CCOC1=CC(C(=O)[O-])=CC=C1NC(=O)CC1([NH+]2CCOCC2)CCCC1	REAL300004100440	0	55	0.0	-78.39	395.50	7.67	-70.72
CCOC1=CC(C(=O)[O-])=CC=C1NC(=O)C(CC)[NH+](CC)CC	REAL300004100444	0	49	0.0	-67.78	364.24	8.21	-59.57
CCOC1=CC(C(=O)[O-])=CC=C1NC(=O)C(C)[N@H+](C)CC1=CC=CC=C1	REAL300004100446	1	50	0.0	-75.35	393.67	9.80	-65.55
CCOC1=CC(C(=O)[O-])=CC=C1NC(=O)C(C)[N@@H+](C)CC1=CC=CC=C1	REAL300004100446	1	50	0.0	-74.97	391.58	9.93	-65.04
CCOC1=CC(C(=O)[O-])=CC=C1NC(=O)C1CCC[N@H+](CCC2=CC=CC=C2)C1	REAL300004100455	0	57	0.0	-80.75	442.17	11.87	-68.88
CCOC1=CC(C(=O)[O-])=CC=C1NC(=O)C1CCC[N@@H+](CCC2=CC=CC=C2)C1	REAL300004100455	1	57	0.0	-72.26	437.22	12.07	-60.19
CCOC1=CC(C(=O)[O-])=CC=C1NC(=O)C1=CC=C(C[NH+](C)C)N=C1	REAL300004100468	0	46	0.0	-80.36	373.52	7.45	-72.91
CCC[NH+](CCC)CCCC(=O)NC1=CC=C(C(=O)[O-])C=C1OCC	REAL300004100474	0	55	0.0	-76.92	417.70	9.74	-67.18
CCOC1=CC(C(=O)[O-])=CC=C1NC(=O)CN1C=C[NH+]=C1C(C)C	REAL300004100484	1	45	0.0	-70.02	364.42	8.55	-61.47
CCOC1=CC(C(=O)[O-])=CC=C1NC(=O)C1=CC=C(C[NH+]2CCCC2)C=C1	REAL300004100499	0	51	0.0	-83.16	401.72	10.46	-72.70
CCOC1=CC(C(=O)[O-])=CC=C1NC(=O)C1=CC=CC(C[NH+]2CCCCC2)=C1	REAL300004100505	0	54	0.0	-77.12	419.32	11.16	-65.96
CCOC1=CC(C(=O)[O-])=CC=C1NC(=O)C1(C[NH+](C)C)CC1	REAL300004100510	0	44	0.0	-78.95	345.59	7.66	-71.29
CCOC1=CC(C(=O)[O-])=CC=C1NC(=O)CCCC[NH+](C)C	REAL300004100519	0	46	0.0	-78.12	364.95	7.94	-70.18
CCOC1=CC(C(=O)[O-])=CC=C1NC(=O)CC1C[N@H+](CC2=CC=CC=C2)CCO1	REAL300004100529	1	55	0.0	-87.35	426.31	10.21	-77.14
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CCN(C(=O)C1CC[NH+](CC2=CSC(C)=N2)CC1)C1=CC=CC(C(=O)[O-])=C1	REAL300004120299	1	52	0.0	-80.53	405.91	10.72	-69.81
CCN(C(=O)C(C)N1CC[NH+](C)CC1)C1=CC=CC(C(=O)[O-])=C1	REAL300004120300	1	48	0.0	-77.55	351.58	7.42	-70.13
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CCN(C(=O)C1=CN2C=[NH+]C=C2C=C1)C1=CC=CC(C(=O)[O-])=C1	REAL300004120429	0	38	0.0	-85.68	306.13	10.72	-74.96
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CCN(C(=O)CC[N@H+](C)C1CCCCC1)C1=CC=CC(C(=O)[O-])=C1	REAL300004120459	0	52	0.0	-79.04	389.14	11.64	-67.40
CCN(C(=O)CC[N@@H+](C)C1CCCCC1)C1=CC=CC(C(=O)[O-])=C1	REAL300004120459	1	52	0.0	-78.59	389.14	11.63	-66.96
CCN(C(=O)C1=CC=C(NC2=CC=[NH+]C=C2)C=C1)C1=CC=CC(C(=O)[O-])=C1	REAL300004120519	0	46	0.0	-99.28	361.52	9.74	-89.54
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CCN(C(=O)CCCN1C=C[NH+]=C1C)C1=CC=CC(C(=O)[O-])=C1	REAL300004120562	1	44	0.0	-75.17	361.71	10.95	-64.22
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CCN(C(=O)C1=CC=C(C[N@@H+](CC)C(C)C)C=C1)C1=CC=CC(C(=O)[O-])=C1	REAL300004120564	1	55	0.0	-95.20	396.42	12.12	-83.08
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CCN(C(=O)C1CC[NH+](C2CCSC2)CC1)C1=CC=CC(C(=O)[O-])=C1	REAL300004120584	0	51	0.0	-85.90	377.59	11.10	-74.80
CCN(C(=O)CC1([NH+]2CCOCC2)CCCC1)C1=CC=CC(C(=O)[O-])=C1	REAL300004120612	0	54	0.0	-78.39	387.45	9.91	-68.48
CCC(C(=O)N(CC)C1=CC=CC(C(=O)[O-])=C1)[NH+](CC)CC	REAL300004120616	0	48	0.0	-69.43	334.03	9.28	-60.15
CCN(C(=O)C(C)[N@H+](C)CC1=CC=CC=C1)C1=CC=CC(C(=O)[O-])=C1	REAL300004120618	0	49	0.0	-76.68	370.28	11.50	-65.18
CCN(C(=O)C(C)[N@@H+](C)CC1=CC=CC=C1)C1=CC=CC(C(=O)[O-])=C1	REAL300004120618	1	49	0.0	-76.27	374.06	11.59	-64.68
CCN(C(=O)C1CCC[N@H+](CCC2=CC=CC=C2)C1)C1=CC=CC(C(=O)[O-])=C1	REAL300004120626	0	56	0.0	-82.76	418.82	13.46	-69.30
CCN(C(=O)C1CCC[N@@H+](CCC2=CC=CC=C2)C1)C1=CC=CC(C(=O)[O-])=C1	REAL300004120626	1	56	0.0	-82.22	421.53	13.52	-68.70
CCN(C(=O)C1=CC=C(C[NH+](C)C)N=C1)C1=CC=CC(C(=O)[O-])=C1	REAL300004120640	0	45	0.0	-91.82	350.26	8.78	-83.04
CCC[NH+](CCC)CCCC(=O)N(CC)C1=CC=CC(C(=O)[O-])=C1	REAL300004120648	0	54	0.0	-76.64	409.12	12.01	-64.63
CCN(C(=O)CN1C=C[NH+]=C1C(C)C)C1=CC=CC(C(=O)[O-])=C1	REAL300004120656	1	44	0.0	-71.81	356.41	10.75	-61.06
CCN(C(=O)C1=CC=C(C[NH+]2CCCC2)C=C1)C1=CC=CC(C(=O)[O-])=C1	REAL300004120671	0	50	0.0	-97.49	377.82	11.89	-85.60
CCN(C(=O)C1=CC=CC(C[NH+]2CCCCC2)=C1)C1=CC=CC(C(=O)[O-])=C1	REAL300004120676	0	53	0.0	-87.52	395.99	12.58	-74.94
CCN(C(=O)C1CC[NH+](C2CCN(CC)CC2)CC1)C1=CC=CC(C(=O)[O-])=C1	REAL300004120681	0	61	0.0	-81.10	428.90	10.22	-70.88
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CCN(C(=O)CC1C[N@H+](CC2=CC=CC=C2)CCO1)C1=CC=CC(C(=O)[O-])=C1	REAL300004120698	1	54	0.0	-93.51	418.26	12.53	-80.98
CCN(C(=O)CC1C[N@@H+](CC2=CC=CC=C2)CCO1)C1=CC=CC(C(=O)[O-])=C1	REAL300004120698	1	54	0.0	-84.80	425.05	12.57	-72.23
CCN(C(=O)C1=CC=C(C[NH+]2CCCCC2)C=C1)C1=CC=CC(C(=O)[O-])=C1	REAL300004120717	0	53	0.0	-97.88	394.56	12.60	-85.28
CCN(C(=O)C1=NOC(C[NH+]2CCCC2)=C1)C1=CC=CC(C(=O)[O-])=C1	REAL300004120728	1	46	0.0	-88.19	360.95	10.19	-78.00
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CCN(C(=O)C1C[N@@H+](CC2=CC=CC=C2)CCO1)C1=CC=CC(C(=O)[O-])=C1	REAL300004120736	1	51	0.0	-75.76	390.34	11.22	-64.54
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CCN(C(=O)C[N@H+](C)C1CCSC1)C1=CC=CC(C(=O)[O-])=C1	REAL300004120828	0	44	0.0	-81.15	350.00	10.27	-70.88
CCN(C(=O)C[N@@H+](C)C1CCSC1)C1=CC=CC(C(=O)[O-])=C1	REAL300004120828	1	44	0.0	-79.36	350.22	10.26	-69.10
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CCN(C(=O)C1CCCC2CCC[N@@H+]21)C1=CC=CC(C(=O)[O-])=C1	REAL300004120843	0	47	0.0	-68.47	342.44	10.22	-58.25
CCN(C(=O)C1CCCC2CCC[N@H+]21)C1=CC=CC(C(=O)[O-])=C1	REAL300004120843	1	47	0.0	-70.83	331.78	9.72	-61.11
CCN(C(=O)C1=CN(CC[NH+](C)C)N=C1)C1=CC=CC(C(=O)[O-])=C1	REAL300004120845	0	46	0.0	-93.04	358.20	8.76	-84.28
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CCN(C(=O)CC1CC[N@@H+](CC2=CC=CC=C2)C1)C1=CC=CC(C(=O)[O-])=C1	REAL300004120879	1	53	0.0	-82.60	415.80	13.30	-69.30
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CCN(C(=O)C1=CC=NN1CC[NH+](C)C)C1=CC=CC(C(=O)[O-])=C1	REAL300004120894	0	46	0.0	-65.05	353.60	8.80	-56.25
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CC[C@@H]1[C@@H](C(=O)N(CC)C2=CC=CC(C(=O)[O-])=C2)CC[N@@H+]1C	REAL300004120898	0	46	0.0	-78.94	334.97	9.13	-69.81
CC[C@@H]1[C@@H](C(=O)N(CC)C2=CC=CC(C(=O)[O-])=C2)CC[N@H+]1C	REAL300004120898	1	46	0.0	-74.82	350.70	9.93	-64.89
CCN(C(=O)C1=NNC(C2CCC[N@@H+]2C)=C1)C1=CC=CC(C(=O)[O-])=C1	REAL300004120901	1	47	0.0	-92.50	363.55	9.17	-83.33
CCN(C(=O)C1=NNC(C2CCC[N@H+]2C)=C1)C1=CC=CC(C(=O)[O-])=C1	REAL300004120901	1	47	0.0	-92.55	364.42	9.22	-83.33
CCN(C(=O)C1C[N@H+](C)CC(C)O1)C1=CC=CC(C(=O)[O-])=C1	REAL300004120907	1	44	0.0	-82.63	325.51	7.93	-74.70
CCN(C(=O)C1C[N@@H+](C)CC(C)O1)C1=CC=CC(C(=O)[O-])=C1	REAL300004120907	1	44	0.0	-83.27	323.45	7.94	-75.33
CCN(C(=O)C1CCC[N@H+](CC2=CC=CC(F)=C2)C1)C1=CC=CC(C(=O)[O-])=C1	REAL300004120911	0	53	0.0	-82.60	404.53	12.65	-69.95
CCN(C(=O)C1CCC[N@@H+](CC2=CC=CC(F)=C2)C1)C1=CC=CC(C(=O)[O-])=C1	REAL300004120911	1	53	0.0	-78.99	396.05	12.84	-66.15
CCN(C(=O)C(C)C[NH+]1CCOCC1)C1=CC=CC(C(=O)[O-])=C1	REAL300004120916	1	47	0.0	-79.71	349.74	8.18	-71.53
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CCN(C(=O)C[NH+]1CCC(C)CC1)C1=CC=CC(C(=O)[O-])=C1	REAL300004120926	0	46	0.0	-73.45	354.91	10.56	-62.89
CCN(C(=O)C1C[N@H+](CC)CCO1)C1=CC=CC(C(=O)[O-])=C1	REAL300004120939	1	44	0.0	-74.06	325.40	8.30	-65.76
CCN(C(=O)C1C[N@@H+](CC)CCO1)C1=CC=CC(C(=O)[O-])=C1	REAL300004120939	1	44	0.0	-72.67	323.75	8.21	-64.46
CCN(C(=O)C1CC[N@@H+](C2CCCCC2)C1)C1=CC=CC(C(=O)[O-])=C1	REAL300004120971	0	53	0.0	-75.84	390.54	11.73	-64.11
CCN(C(=O)C1CC[N@H+](C2CCCCC2)C1)C1=CC=CC(C(=O)[O-])=C1	REAL300004120971	1	53	0.0	-78.82	382.40	11.42	-67.40
CCN(C(=O)CCC1CCC[N@@H+]1C)C1=CC=CC(C(=O)[O-])=C1	REAL300004120977	0	46	0.0	-80.08	352.62	10.08	-70.00
CCN(C(=O)CCC1CCC[N@H+]1C)C1=CC=CC(C(=O)[O-])=C1	REAL300004120977	1	46	0.0	-86.45	358.08	10.56	-75.89
CCN(C(=O)C1CCC2CCCC[N@@H+]21)C1=CC=CC(C(=O)[O-])=C1	REAL300004120988	0	47	0.0	-71.24	339.21	10.04	-61.20
CCN(C(=O)C1CCC2CCCC[N@H+]21)C1=CC=CC(C(=O)[O-])=C1	REAL300004120988	1	47	0.0	-71.38	342.88	10.13	-61.25
CCN(C(=O)C1=CC=CC(CN2CC[NH+](C)CC2)=C1)C1=CC=CC(C(=O)[O-])=C1	REAL300004121002	0	55	0.0	-86.44	413.09	10.15	-76.29
CCN(C(=O)C1=CC=C(CN2CC[NH+](C)CC2)C=C1)C1=CC=CC(C(=O)[O-])=C1	REAL300004121003	0	55	0.0	-96.02	410.75	9.99	-86.03
CCN(C(=O)C1=CC=C(C[NH+]2CCN(C)CC2)C=C1)C1=CC=CC(C(=O)[O-])=C1	REAL300004121003	1	55	0.0	-98.14	410.72	9.94	-88.20
CCN(C(=O)C1=CC=C(OCC[NH+](CC)CC)C=C1)C1=CC=CC(C(=O)[O-])=C1	REAL300004121004	0	56	0.0	-96.51	416.48	11.69	-84.82
CCN(C(=O)C1CC[NH+](C(C)C)CC1)C1=CC=CC(C(=O)[O-])=C1	REAL300004121012	0	49	0.0	-78.36	354.09	10.26	-68.10
CCN(C(=O)C12CC[N@H+](C1)CCC2)C1=CC=CC(C(=O)[O-])=C1	REAL300004121082	0	44	0.0	-78.99	309.32	8.37	-70.62
CCN(C(=O)C12CC[N@@H+](C1)CCC2)C1=CC=CC(C(=O)[O-])=C1	REAL300004121082	1	44	0.0	-78.99	309.03	8.32	-70.67
CCN(C(=O)C1=CC=C(C[NH+]2CCC(CO)CC2)C=C1)C1=CC=CC(C(=O)[O-])=C1	REAL300004121116	0	57	0.0	-101.86	426.25	9.91	-91.95
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CCC1=[NH+]C=CN1C(C)CC(=O)NC(C(=O)[O-])C1=CC=CN=C1	REAL300004131195	1	43	0.0	-59.25	353.20	7.45	-51.80
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C[NH+]1CCN(CC2=CC=C(C(=O)NC(C(=O)[O-])C3=CC=CN=C3)C=C2)CC1	REAL300004131284	0	51	0.0	-80.91	404.25	7.09	-73.82
CN1CC[NH+](CC2=CC=C(C(=O)NC(C(=O)[O-])C3=CC=CN=C3)C=C2)CC1	REAL300004131284	1	51	0.0	-81.62	403.48	7.03	-74.59
CC[NH+](CC)CCOC1=CC=C(C(=O)NC(C(=O)[O-])C2=CC=CN=C2)C=C1	REAL300004131285	0	52	0.0	-79.72	406.81	8.53	-71.19
CC(C)[NH+]1CCC(C(=O)NC(C(=O)[O-])C2=CC=CN=C2)CC1	REAL300004131291	0	45	0.0	-68.76	342.74	6.80	-61.96
O=C([O-])C(NC(=O)C1=CC=C(C[NH+]2CCC(CO)CC2)C=C1)C1=CC=CN=C1	REAL300004131376	0	53	0.0	-83.70	418.88	6.83	-76.87
C[NH+](C)CC1=CC=CC(C(=O)NC(C(=O)[O-])C2=CC=CN=C2)=C1	REAL300004131380	0	42	0.0	-74.44	345.64	7.64	-66.80
O=C([O-])C(NC(=O)C1CCC[N@H+](CC2=CC=CC=C2)C1)C1=CC=CN=C1	REAL300004131381	0	49	0.0	-64.24	388.61	9.35	-54.89
O=C([O-])C(NC(=O)C1CCC[N@@H+](CC2=CC=CC=C2)C1)C1=CC=CN=C1	REAL300004131381	1	49	0.0	-63.09	388.56	9.35	-53.74
C#CC[NH+]1CCC(C(=O)NC(C(=O)[O-])C2=CC=CN=C2)CC1	REAL300004131425	0	41	0.0	-71.32	336.51	7.05	-64.27
CC[NH+]1CCN(CCC(=O)NC(C(=O)[O-])C2=CC=CN=C2)CC1	REAL300004131428	0	47	0.0	-71.44	365.35	4.86	-66.58
CCN1CC[NH+](CCC(=O)NC(C(=O)[O-])C2=CC=CN=C2)CC1	REAL300004131428	1	47	0.0	-64.17	366.09	4.82	-59.35
CC(C)C1=[NH+]C=CN1CCC(=O)NC(C(=O)[O-])C1=CC=CN=C1	REAL300004131435	1	43	0.0	-59.48	352.90	7.31	-52.17
CC(C(=O)NC(C(=O)[O-])C1=CC=CN=C1)[NH+]1CCCCCC1	REAL300004131463	0	45	0.0	-53.04	337.31	6.65	-46.39
C[N@@H+]1CCC2=C(C1)C1=CC(C(=O)NC(C(=O)[O-])C3=CC=CN=C3)=CC=C1N2	REAL300004131493	1	47	0.0	-81.96	380.41	8.10	-73.86
C[N@H+]1CCC2=C(C1)C1=CC(C(=O)NC(C(=O)[O-])C3=CC=CN=C3)=CC=C1N2	REAL300004131493	1	47	0.0	-81.59	380.67	8.06	-73.53
CC[NH+](CC)CC1=CC=C(C(=O)NC(C(=O)[O-])C2=CC=CN=C2)O1	REAL300004131536	0	45	0.0	-73.94	367.61	7.40	-66.54
O=C([O-])C(NC(=O)CCCC[NH+]1CCCC1)C1=CC=CN=C1	REAL300004131537	0	45	0.0	-70.49	358.81	7.48	-63.01
CC1=CC=C(N2CCC(C(=O)NC(C(=O)[O-])C3=CC=CN=C3)CC2)[NH+]=C1	REAL300004131538	1	48	0.0	-68.37	381.28	7.31	-61.06
C[N@H+](CC(=O)NC(C(=O)[O-])C1=CC=CN=C1)CC1=CC=CC=C1	REAL300004131539	1	42	0.0	-61.05	344.14	7.78	-53.27
C[N@@H+](CC(=O)NC(C(=O)[O-])C1=CC=CN=C1)CC1=CC=CC=C1	REAL300004131539	1	42	0.0	-60.00	343.96	7.83	-52.17
CC(C)[NH+]1CCN(C2=CC=C(C(=O)NC(C(=O)[O-])C3=CC=CN=C3)C=C2)CC1	REAL300004131543	0	54	0.0	-80.53	413.41	8.10	-72.43
O=C([O-])C(NC(=O)C1=CN(C2=CC=[NH+]C=C2)N=C1)C1=CC=CN=C1	REAL300004131554	1	37	0.0	-77.01	326.54	5.68	-71.33
C[NH+](C)CC1=CC(C(=O)NC(C(=O)[O-])C2=CC=CN=C2)=NO1	REAL300004131576	1	38	0.0	-79.57	325.35	5.21	-74.36
CC1C[N@H+](CC2=CC=CC=C2)CC1C(=O)NC(C(=O)[O-])C1=CC=CN=C1	REAL300004131582	0	49	0.0	-72.85	392.17	9.15	-63.70
CC1C[N@@H+](CC2=CC=CC=C2)CC1C(=O)NC(C(=O)[O-])C1=CC=CN=C1	REAL300004131582	1	49	0.0	-72.20	390.52	9.19	-63.01
C[NH+](C)CCOC1=CC=C(C=CC(=O)NC(C(=O)[O-])C2=CC=CN=C2)C=C1	REAL300004131602	0	50	0.0	-81.99	409.97	8.65	-73.34
C[NH+]1CCC(OCC(=O)NC(C(=O)[O-])C2=CC=CN=C2)CC1	REAL300004131613	0	43	0.0	-76.47	347.20	6.33	-70.14
O=C([O-])C(NC(=O)C1=CC=C(C[NH+]2CCCCC2)O1)C1=CC=CN=C1	REAL300004131619	0	46	0.0	-75.23	372.33	7.82	-67.41
CCC[N@@H+]1CCCC(C(=O)NC(C(=O)[O-])C2=CC=CN=C2)C1	REAL300004131755	0	45	0.0	-62.33	350.60	7.23	-55.10
CCC[N@H+]1CCCC(C(=O)NC(C(=O)[O-])C2=CC=CN=C2)C1	REAL300004131755	1	45	0.0	-64.04	350.61	7.23	-56.81
O=C([O-])C(NC(=O)C[NH+]1CCC(CO)CC1)C1=CC=CN=C1	REAL300004131784	1	43	0.0	-58.44	341.28	3.37	-55.07
CC(C)[N@@H+]1CCCC(C(=O)NC(C(=O)[O-])C2=CC=CN=C2)C1	REAL300004131954	0	45	0.0	-62.03	346.38	6.97	-55.06
CC(C)[N@H+]1CCCC(C(=O)NC(C(=O)[O-])C2=CC=CN=C2)C1	REAL300004131954	1	45	0.0	-62.67	346.15	7.03	-55.64
C[N@@H+]1CC(C(=O)NC(C(=O)[O-])C2=CC=CN=C2)C(C(F)(F)F)C1	REAL300004131955	0	39	0.0	-70.18	318.21	6.88	-63.30
C[N@H+]1CC(C(=O)NC(C(=O)[O-])C2=CC=CN=C2)C(C(F)(F)F)C1	REAL300004131955	1	39	0.0	-74.89	331.45	5.90	-68.99
CC1=C(C)[NH+]=C(CCC(=O)NC(C(=O)[O-])C2=CC=CN=C2)N1	REAL300004131979	1	40	0.0	-59.88	337.72	5.45	-54.43
C[NH+](C)CCC1=CC=CC(C(=O)NC(C(=O)[O-])C2=CC=CN=C2)=C1	REAL300004132334	0	45	0.0	-77.33	368.13	8.49	-68.84
C[NH+](C)CCOC1=CC=C(C(=O)NC(C(=O)[O-])C2=CC=CN=C2)C=C1	REAL300004132339	0	46	0.0	-81.85	375.43	7.46	-74.39
O=C([O-])C(NC(=O)CC1CC[NH+](CC2=CC=CC=C2)CC1)C1=CC=CN=C1	REAL300004132421	0	52	0.0	-70.24	406.58	10.15	-60.09
CC1C[N@H+](CC2=CC=C(C(=O)NC(C(=O)[O-])C3=CC=CN=C3)C=C2)CCO1	REAL300004132423	1	50	0.0	-82.82	392.77	7.90	-74.92
CC1C[N@@H+](CC2=CC=C(C(=O)NC(C(=O)[O-])C3=CC=CN=C3)C=C2)CCO1	REAL300004132423	1	50	0.0	-82.47	393.05	7.83	-74.64
C[NH+](C)[C@H]1CC[C@@H](C(=O)NC(C(=O)[O-])C2=CC=CN=C2)CC1	REAL300004132448	0	45	0.0	-55.00	338.21	6.90	-48.10
CC1=[NH+]C=C2C=CC(C(=O)NC(C(=O)[O-])C3=CC=CN=C3)=CN21	REAL300004132453	0	37	0.0	-64.48	318.47	7.50	-56.98
CC(C)C[N@@H+]1CCCC(C(=O)NC(C(=O)[O-])C2=CC=CN=C2)C1	REAL300004132499	0	48	0.0	-65.09	368.85	7.89	-57.20
CC(C)C[N@H+]1CCCC(C(=O)NC(C(=O)[O-])C2=CC=CN=C2)C1	REAL300004132499	1	48	0.0	-57.70	362.38	8.09	-49.61
C[NH+](C)CC1=CC=C(C(=O)NC(C(=O)[O-])C2=CC=CN=C2)O1	REAL300004132504	1	39	0.0	-77.42	330.98	5.89	-71.53
O=C([O-])C(NC(=O)C12CC(C1)C[N@@H+]2C1CC1)C1=CC=CN=C1	REAL300004132511	1	41	0.0	-62.65	318.17	6.46	-56.19
O=C([O-])C(NC(=O)C12CC(C1)C[N@H+]2C1CC1)C1=CC=CN=C1	REAL300004132511	1	41	0.0	-59.85	331.27	6.94	-52.91
CSC1=CC=C(NC(=O)C2CC[NH+](CC3=CC=CC=C3)CC2)C=C1C(=O)[O-]	REAL300004133693	0	51	0.0	-90.57	405.92	11.58	-78.99
CSC1=CC=C(NC(=O)C2CCC[N@@H+]2CC2=CC=CC=C2)C=C1C(=O)[O-]	REAL300004134346	0	48	0.0	-79.87	390.41	11.06	-68.81
CSC1=CC=C(NC(=O)C2CCC[N@H+]2CC2=CC=CC=C2)C=C1C(=O)[O-]	REAL300004134346	1	48	0.0	-79.45	388.55	11.03	-68.42
CSC1=CC=C(NC(=O)C2CC[NH+](C3CC3)CC2)C=C1C(=O)[O-]	REAL300004135253	0	45	0.0	-85.89	354.25	9.21	-76.68
CSC1=CC=C(NC(=O)C2CCC[N@@H+]2C2CC2)C=C1C(=O)[O-]	REAL300004135280	0	42	0.0	-67.97	342.62	8.86	-59.11
CSC1=CC=C(NC(=O)C2CCC[N@H+]2C2CC2)C=C1C(=O)[O-]	REAL300004135280	1	42	0.0	-75.00	337.17	8.72	-66.28
CSC1=CC=C(NC(=O)C2CCC3=C[NH+]=C(C)N3C2)C=C1C(=O)[O-]	REAL300004135286	1	43	0.0	-75.86	352.49	9.07	-66.79
CSC1=CC=C(NC(=O)C(C[NH+]2CCCC2)C2=CC=CC=C2)C=C1C(=O)[O-]	REAL300004135287	0	51	0.0	-74.59	409.28	11.54	-63.05
CSC1=CC=C(NC(=O)C2CCCC[N@@H+]2C)C=C1C(=O)[O-]	REAL300004135369	1	41	0.0	-75.25	317.51	7.75	-67.50
CSC1=CC=C(NC(=O)C2CCCC[N@H+]2C)C=C1C(=O)[O-]	REAL300004135369	1	41	0.0	-76.69	326.78	7.97	-68.72
CSC1=CC=C(NC(=O)C(C)N2CC[NH+](C)CC2)C=C1C(=O)[O-]	REAL300004135370	1	46	0.0	-75.46	358.38	6.20	-69.26
CSC1=CC=C(NC(=O)[C@@H]2CCCC[N@@H+]2C)C=C1C(=O)[O-]	REAL300004135414	1	41	0.0	-78.04	317.37	7.77	-70.27
CSC1=CC=C(NC(=O)[C@@H]2CCCC[N@H+]2C)C=C1C(=O)[O-]	REAL300004135414	1	41	0.0	-76.71	326.78	7.96	-68.75
CSC1=CC=C(NC(=O)C2(C)CC[NH+](CC3=CC=CC=C3)CC2)C=C1C(=O)[O-]	REAL300004135472	0	54	0.0	-74.48	418.87	11.97	-62.51
CSC1=CC=C(NC(=O)C2CC[NH+](C)CC2)C=C1C(=O)[O-]	REAL300004135505	0	41	0.0	-89.12	329.42	8.01	-81.11
CSC1=CC=C(NC(=O)C2=CN3C=[NH+]C=C3C=C2)C=C1C(=O)[O-]	REAL300004135531	0	36	0.0	-82.80	315.26	9.86	-72.94
CSC1=CC=C(NC(=O)C2(C[NH+](C)C)CCCCC2)C=C1C(=O)[O-]	REAL300004135564	0	50	0.0	-76.08	372.82	9.79	-66.29
CSC1=CC=C(NC(=O)CC[N@H+](C)C2CCCCC2)C=C1C(=O)[O-]	REAL300004135569	0	50	0.0	-76.45	383.48	9.95	-66.50
CSC1=CC=C(NC(=O)CC[N@@H+](C)C2CCCCC2)C=C1C(=O)[O-]	REAL300004135569	1	50	0.0	-82.95	383.49	9.96	-72.99
CSC1=CC=C(NC(=O)C2CCC[N@@H+]2CC2=CC=C(F)C=C2)C=C1C(=O)[O-]	REAL300004135586	1	48	0.0	-81.76	389.04	10.56	-71.20
CSC1=CC=C(NC(=O)C2CCC[N@H+]2CC2=CC=C(F)C=C2)C=C1C(=O)[O-]	REAL300004135586	1	48	0.0	-74.86	388.92	10.55	-64.31
CSC1=CC=C(NC(=O)C2CC[NH+](C)CC2)C=C1C(=O)[O-]	REAL300004135640	0	41	0.0	-89.12	329.42	8.01	-81.11
CSC1=CC=C(NC(=O)C2=CC=C(NC3=CC=[NH+]C=C3)C=C2)C=C1C(=O)[O-]	REAL300004135645	0	44	0.0	-77.24	373.54	8.98	-68.26
CSC1=CC=C(NC(=O)C2CCCC[N@@H+]2C2CCCC2)C=C1C(=O)[O-]	REAL300004135668	0	51	0.0	-67.09	382.58	10.17	-56.92
CSC1=CC=C(NC(=O)C2CCCC[N@H+]2C2CCCC2)C=C1C(=O)[O-]	REAL300004135668	1	51	0.0	-74.26	382.09	10.20	-64.06
CSC1=CC=C(NC(=O)C2CCC([NH+]3CCOCC3)CC2)C=C1C(=O)[O-]	REAL300004135669	0	52	0.0	-80.12	390.04	8.46	-71.66
CSC1=CC=C(NC(=O)CCCN2C=C[NH+]=C2C)C=C1C(=O)[O-]	REAL300004135702	1	42	0.0	-80.20	356.03	9.25	-70.95
CSC1=CC=C(NC(=O)CCCC[NH+]2CCOCC2)C=C1C(=O)[O-]	REAL300004135703	1	48	0.0	-86.94	383.33	7.94	-79.00
CC[N@H+](CC1=CC=C(C(=O)NC2=CC=C(SC)C(C(=O)[O-])=C2)C=C1)C(C)C	REAL300004135706	0	53	0.0	-76.81	410.88	11.46	-65.35
CC[N@@H+](CC1=CC=C(C(=O)NC2=CC=C(SC)C(C(=O)[O-])=C2)C=C1)C(C)C	REAL300004135706	1	53	0.0	-76.92	402.49	11.05	-65.87
CSC1=CC=C(NC(=O)C2CC[N@H+](CC3=CC=CC=C3)C2)C=C1C(=O)[O-]	REAL300004135755	0	48	0.0	-76.30	388.18	10.73	-65.57
CSC1=CC=C(NC(=O)C2CC[N@@H+](CC3=CC=CC=C3)C2)C=C1C(=O)[O-]	REAL300004135755	1	48	0.0	-81.83	390.16	10.84	-70.99
CSC1=CC=C(NC(=O)C2CC[NH+](C3CCSC3)CC2)C=C1C(=O)[O-]	REAL300004135756	0	49	0.0	-92.49	384.62	9.98	-82.51
CSC1=CC=C(NC(=O)C(C2=CC=CC=C2)N2CC[NH+](C)CC2)C=C1C(=O)[O-]	REAL300004135782	1	53	0.0	-79.83	418.89	9.66	-70.17
CSC1=CC=C(NC(=O)CC2([NH+]3CCOCC3)CCCC2)C=C1C(=O)[O-]	REAL300004135783	0	52	0.0	-85.67	378.01	8.01	-77.66
CCC(C(=O)NC1=CC=C(SC)C(C(=O)[O-])=C1)[NH+](CC)CC	REAL300004135787	0	46	0.0	-70.99	349.33	8.76	-62.23
CSC1=CC=C(NC(=O)C(C)[N@H+](C)CC2=CC=CC=C2)C=C1C(=O)[O-]	REAL300004135789	0	47	0.0	-81.48	379.94	10.35	-71.13
CSC1=CC=C(NC(=O)C(C)[N@@H+](C)CC2=CC=CC=C2)C=C1C(=O)[O-]	REAL300004135789	1	47	0.0	-73.48	378.91	10.40	-63.08
CSC1=CC=C(NC(=O)C2CCC[N@H+](CCC3=CC=CC=C3)C2)C=C1C(=O)[O-]	REAL300004135801	0	54	0.0	-86.30	428.24	12.41	-73.89
CSC1=CC=C(NC(=O)C2CCC[N@@H+](CCC3=CC=CC=C3)C2)C=C1C(=O)[O-]	REAL300004135801	1	54	0.0	-73.23	422.01	12.61	-60.62
CSC1=CC=C(NC(=O)C2=CC=C(C[NH+](C)C)N=C2)C=C1C(=O)[O-]	REAL300004135823	0	43	0.0	-90.52	358.73	8.00	-82.52
CCC[NH+](CCC)CCCC(=O)NC1=CC=C(SC)C(C(=O)[O-])=C1	REAL300004135832	0	52	0.0	-82.26	403.22	10.29	-71.97
CC[N@H+](C)C(C(=O)NC1=CC=C(SC)C(C(=O)[O-])=C1)C1=CC=CC=C1	REAL300004135833	1	47	0.0	-76.35	377.23	10.50	-65.85
CC[N@@H+](C)C(C(=O)NC1=CC=C(SC)C(C(=O)[O-])=C1)C1=CC=CC=C1	REAL300004135833	1	47	0.0	-68.99	373.24	10.29	-58.70
CSC1=CC=C(NC(=O)C2C[N@H+](C)CCO2)C=C1C(=O)[O-]	REAL300004135835	1	39	0.0	-81.23	322.75	6.72	-74.51
CSC1=CC=C(NC(=O)C2C[N@@H+](C)CCO2)C=C1C(=O)[O-]	REAL300004135835	1	39	0.0	-81.30	322.74	6.72	-74.58
CC[NH+](CC)C(C(=O)NC1=CC=C(SC)C(C(=O)[O-])=C1)C1=CC=CC=C1	REAL300004135838	0	50	0.0	-80.50	383.51	10.59	-69.91
CSC1=CC=C(NC(=O)CN2C=C[NH+]=C2C(C)C)C=C1C(=O)[O-]	REAL300004135847	1	42	0.0	-68.06	350.46	9.10	-58.96
CSC1=CC=C(NC(=O)C(C2=CC=C(Cl)C=C2)[NH+](C)C)C=C1C(=O)[O-]	REAL300004135852	1	44	0.0	-80.77	376.53	10.36	-70.41
CSC1=CC=C(NC(=O)C2=CC=C(C[NH+]3CCCC3)C=C2)C=C1C(=O)[O-]	REAL300004135865	0	48	0.0	-79.74	387.75	11.00	-68.74
CSC1=CC=C(NC(=O)C2=CC=CC(C[NH+]3CCCCC3)=C2)C=C1C(=O)[O-]	REAL300004135873	0	51	0.0	-76.42	404.79	11.68	-64.74
CSC1=CC=C(NC(=O)C2(C[NH+](C)C)CC2)C=C1C(=O)[O-]	REAL300004135879	0	41	0.0	-73.35	335.97	8.17	-65.18
CSC1=CC=C(NC(=O)CCCC[NH+](C)C)C=C1C(=O)[O-]	REAL300004135888	0	43	0.0	-85.63	350.43	8.50	-77.13
CSC1=CC=C(NC(=O)C(C(C)C)[NH+](C)C)C=C1C(=O)[O-]	REAL300004135897	0	43	0.0	-76.75	330.24	8.22	-68.53
CSC1=CC=C(NC(=O)C2CCCC[N@@H+]2CC2=CC=CC=C2)C=C1C(=O)[O-]	REAL300004135910	0	51	0.0	-75.34	394.09	11.31	-64.03
CSC1=CC=C(NC(=O)C2CCCC[N@H+]2CC2=CC=CC=C2)C=C1C(=O)[O-]	REAL300004135910	1	51	0.0	-76.88	394.27	11.34	-65.54
CSC1=CC=C(NC(=O)C2=C(C)N(C3=CC=[NH+]C=C3)N=C2)C=C1C(=O)[O-]	REAL300004135912	1	42	0.0	-82.51	360.57	8.27	-74.24
CSC1=CC=C(NC(=O)C2=CC=C(C[NH+]3CCCCC3)C=C2)C=C1C(=O)[O-]	REAL300004135920	0	51	0.0	-79.92	404.50	11.71	-68.21
CSC1=CC=C(NC(=O)C2=NOC(C[NH+]3CCCC3)=C2)C=C1C(=O)[O-]	REAL300004135934	1	44	0.0	-81.43	368.47	8.45	-72.98
CSC1=CC=C(NC(=O)C2=CC=C(CC[NH+](C)C)C=C2)C=C1C(=O)[O-]	REAL300004135935	0	47	0.0	-82.53	385.71	10.68	-71.85
CSC1=CC=C(NC(=O)C2C[N@H+](CC3=CC=CC=C3)CCO2)C=C1C(=O)[O-]	REAL300004135949	1	49	0.0	-92.63	399.48	10.29	-82.34
CSC1=CC=C(NC(=O)C2C[N@@H+](CC3=CC=CC=C3)CCO2)C=C1C(=O)[O-]	REAL300004135949	1	49	0.0	-93.17	391.81	10.12	-83.05
CSC1=CC=C(NC(=O)C[N@H+](C)C2CCC2)C=C1C(=O)[O-]	REAL300004135980	0	41	0.0	-75.80	331.31	8.35	-67.45
CSC1=CC=C(NC(=O)C[N@@H+](C)C2CCC2)C=C1C(=O)[O-]	REAL300004135980	1	41	0.0	-75.97	331.17	8.34	-67.63
CSC1=CC=C(NC(=O)C[N@H+](C)CC(C)(C)C)C=C1C(=O)[O-]	REAL300004136010	0	46	0.0	-77.88	355.63	8.95	-68.93
CSC1=CC=C(NC(=O)C[N@@H+](C)CC(C)(C)C)C=C1C(=O)[O-]	REAL300004136010	1	46	0.0	-77.88	353.75	8.77	-69.11
CSC1=CC=C(NC(=O)C[N@H+](C)CCC2=CC=CC=C2)C=C1C(=O)[O-]	REAL300004136012	0	47	0.0	-81.22	384.22	10.79	-70.43
CSC1=CC=C(NC(=O)C[N@@H+](C)CCC2=CC=CC=C2)C=C1C(=O)[O-]	REAL300004136012	1	47	0.0	-81.20	384.20	10.78	-70.42
COCCOCC[N@H+](C)CCC(=O)NC1=CC=C(SC)C(C(=O)[O-])=C1	REAL300004136013	0	51	0.0	-75.58	412.97	6.97	-68.61
COCCOCC[N@@H+](C)CCC(=O)NC1=CC=C(SC)C(C(=O)[O-])=C1	REAL300004136013	1	51	0.0	-82.91	413.26	6.98	-75.93
CSC1=CC=C(NC(=O)CC2(O)CCC[N@H+](C)C2)C=C1C(=O)[O-]	REAL300004136018	0	45	0.0	-72.24	355.15	6.64	-65.60
CSC1=CC=C(NC(=O)CC2(O)CCC[N@@H+](C)C2)C=C1C(=O)[O-]	REAL300004136018	1	45	0.0	-73.18	345.65	6.42	-66.76
CCCCCC[N@H+](C)CC(=O)NC1=CC=C(SC)C(C(=O)[O-])=C1	REAL300004136042	0	49	0.0	-79.64	388.79	10.11	-69.53
CCCCCC[N@@H+](C)CC(=O)NC1=CC=C(SC)C(C(=O)[O-])=C1	REAL300004136042	1	49	0.0	-79.54	388.80	10.11	-69.43
CSC1=CC=C(NC(=O)C23CCC[NH+]2CCC3)C=C1C(=O)[O-]	REAL300004136052	0	42	0.0	-85.92	329.57	8.29	-77.63
CSC1=CC=C(NC(=O)C2=CC3=C[NH+]=CN3C=C2)C=C1C(=O)[O-]	REAL300004136060	1	36	0.0	-90.49	315.51	9.87	-80.62
CSC1=CC=C(NC(=O)C[N@H+](C)C2CCSC2)C=C1C(=O)[O-]	REAL300004136076	1	42	0.0	-80.87	344.33	8.60	-72.27
CSC1=CC=C(NC(=O)C[N@@H+](C)C2CCSC2)C=C1C(=O)[O-]	REAL300004136076	1	42	0.0	-84.21	344.56	8.58	-75.63
CSC1=CC=C(NC(=O)CCN2CC[NH+](C(C)C)CC2)C=C1C(=O)[O-]	REAL300004136093	0	52	0.0	-84.32	400.42	7.53	-76.79
CSC1=CC=C(NC(=O)CC[NH+]2CCN(C(C)C)CC2)C=C1C(=O)[O-]	REAL300004136093	1	52	0.0	-82.06	396.92	7.33	-74.73
CSC1=CC=C(NC(=O)CCCN2CC[NH+](C(C)C)CC2)C=C1C(=O)[O-]	REAL300004136094	0	55	0.0	-80.55	421.91	8.34	-72.21
CSC1=CC=C(NC(=O)CCC[NH+]2CCN(C(C)C)CC2)C=C1C(=O)[O-]	REAL300004136094	1	55	0.0	-83.11	418.25	8.12	-74.99
CSC1=CC=C(NC(=O)C2CCCC3CCC[N@@H+]32)C=C1C(=O)[O-]	REAL300004136095	0	45	0.0	-69.00	341.33	8.92	-60.08
CSC1=CC=C(NC(=O)C2CCCC3CCC[N@H+]32)C=C1C(=O)[O-]	REAL300004136095	1	45	0.0	-65.80	349.71	9.18	-56.62
CSC1=CC=C(NC(=O)C2=CN(CC[NH+](C)C)N=C2)C=C1C(=O)[O-]	REAL300004136097	0	44	0.0	-90.76	369.10	7.87	-82.89
CSC1=CC=C(NC(=O)CC[NH+]2CCN(C3=CC=CC=C3)CC2)C=C1C(=O)[O-]	REAL300004136106	0	53	0.0	-86.02	417.87	9.69	-76.33
CSC1=CC=C(NC(=O)C2CCC[N@H+](CC3=CC=CN=C3)C2)C=C1C(=O)[O-]	REAL300004136109	0	50	0.0	-83.74	394.83	9.99	-73.75
CSC1=CC=C(NC(=O)C2CCC[N@@H+](CC3=CC=CN=C3)C2)C=C1C(=O)[O-]	REAL300004136109	1	50	0.0	-78.65	395.09	9.97	-68.68
CSC1=CC=C(NC(=O)C(C)[N@@H+]2CCC3=CC=CC=C3C2)C=C1C(=O)[O-]	REAL300004136114	1	48	0.0	-78.88	380.05	10.86	-68.02
CSC1=CC=C(NC(=O)C(C)[N@H+]2CCC3=CC=CC=C3C2)C=C1C(=O)[O-]	REAL300004136114	1	48	0.0	-80.32	379.61	10.87	-69.45
CCCC(C(=O)NC1=CC=C(SC)C(C(=O)[O-])=C1)[NH+](C)C	REAL300004136135	0	43	0.0	-77.09	335.70	8.13	-68.96
CSC1=CC=C(NC(=O)CC2CC[N@H+](CC3=CC=CC=C3)C2)C=C1C(=O)[O-]	REAL300004136137	0	51	0.0	-80.32	410.21	11.57	-68.75
CSC1=CC=C(NC(=O)CC2CC[N@@H+](CC3=CC=CC=C3)C2)C=C1C(=O)[O-]	REAL300004136137	1	51	0.0	-89.41	410.37	11.58	-77.83
CSC1=CC=C(NC(=O)C2=NN(CC[NH+](C)C)C=C2)C=C1C(=O)[O-]	REAL300004136152	0	44	0.0	-99.66	369.76	7.87	-91.79
CSC1=CC=C(NC(=O)C2=CC=NN2CC[NH+](C)C)C=C1C(=O)[O-]	REAL300004136153	0	44	0.0	-65.77	359.84	8.21	-57.56
CSC1=CC=C(NC(=O)[C@@H]2CC[N@H+](C)[C@@H]2C)C=C1C(=O)[O-]	REAL300004136159	0	41	0.0	-87.90	320.64	7.38	-80.52
CSC1=CC=C(NC(=O)[C@@H]2CC[N@@H+](C)[C@@H]2C)C=C1C(=O)[O-]	REAL300004136159	1	41	0.0	-80.82	327.08	7.81	-73.01
CCC1=[NH+]C=CN1C(C)CC(=O)NC1=CC=C(SC)C(C(=O)[O-])=C1	REAL300004136161	1	45	0.0	-75.94	371.02	9.56	-66.38
CC[C@@H]1[C@@H](C(=O)NC2=CC=C(SC)C(C(=O)[O-])=C2)CC[N@@H+]1C	REAL300004136164	0	44	0.0	-85.35	341.55	8.01	-77.34
CC[C@@H]1[C@@H](C(=O)NC2=CC=C(SC)C(C(=O)[O-])=C2)CC[N@H+]1C	REAL300004136164	1	44	0.0	-84.94	347.08	8.40	-76.54
CSC1=CC=C(NC(=O)C2=NNC(C3CCC[N@@H+]3C)=C2)C=C1C(=O)[O-]	REAL300004136167	1	45	0.0	-80.58	371.29	7.42	-73.16
CSC1=CC=C(NC(=O)C2=NNC(C3CCC[N@H+]3C)=C2)C=C1C(=O)[O-]	REAL300004136167	1	45	0.0	-90.39	370.85	7.43	-82.96
CSC1=CC=C(NC(=O)C2C[N@H+](C)CC(C)O2)C=C1C(=O)[O-]	REAL300004136176	1	42	0.0	-80.00	336.08	7.04	-72.96
CSC1=CC=C(NC(=O)C2C[N@@H+](C)CC(C)O2)C=C1C(=O)[O-]	REAL300004136176	1	42	0.0	-97.75	336.63	7.45	-90.30
CSC1=CC=C(NC(=O)CN2C=C[NH+]=C2C)C=C1C(=O)[O-]	REAL300004136186	1	36	0.0	-69.62	314.23	7.99	-61.63
CSC1=CC=C(NC(=O)C(C)C[NH+]2CCOCC2)C=C1C(=O)[O-]	REAL300004136188	0	45	0.0	-82.28	356.64	7.07	-75.21
CSC1=CC=C(NC(=O)C[NH+]2CCC(C)CC2)C=C1C(=O)[O-]	REAL300004136203	0	44	0.0	-79.53	347.97	8.85	-70.68
CC[N@@H+]1CCOC(C(=O)NC2=CC=C(SC)C(C(=O)[O-])=C2)C1	REAL300004136216	1	42	0.0	-96.01	339.91	7.38	-88.63
CC[N@H+]1CCOC(C(=O)NC2=CC=C(SC)C(C(=O)[O-])=C2)C1	REAL300004136216	1	42	0.0	-87.73	332.83	7.19	-80.54
CSC1=CC=C(NC(=O)C2CC[NH+](CC3=NC=CN3C)CC2)C=C1C(=O)[O-]	REAL300004136254	1	51	0.0	-89.64	406.65	9.91	-79.73
CSC1=CC=C(NC(=O)C2CC[N@@H+](C3CCCCC3)C2)C=C1C(=O)[O-]	REAL300004136255	0	51	0.0	-79.89	389.81	10.22	-69.67
CSC1=CC=C(NC(=O)C2CC[N@H+](C3CCCCC3)C2)C=C1C(=O)[O-]	REAL300004136255	1	51	0.0	-75.26	390.41	10.22	-65.04
CSC1=CC=C(NC(=O)CCC2CCC[N@@H+]2C)C=C1C(=O)[O-]	REAL300004136262	0	44	0.0	-79.69	347.00	8.38	-71.31
CSC1=CC=C(NC(=O)CCC2CCC[N@H+]2C)C=C1C(=O)[O-]	REAL300004136262	1	44	0.0	-87.25	348.65	8.70	-78.55
CSC1=CC=C(NC(=O)C23CCC[NH+](CCC2)C3)C=C1C(=O)[O-]	REAL300004136275	0	45	0.0	-81.05	342.54	8.54	-72.51
CSC1=CC=C(NC(=O)C2(C)CC(O)C[N@@H+]2C)C=C1C(=O)[O-]	REAL300004136277	1	42	0.0	-71.84	331.33	4.69	-67.15
CSC1=CC=C(NC(=O)C2(C)CC(O)C[N@H+]2C)C=C1C(=O)[O-]	REAL300004136277	1	42	0.0	-74.17	332.73	4.50	-69.67
CSC1=CC=C(NC(=O)C2CCC3CCCC[N@@H+]32)C=C1C(=O)[O-]	REAL300004136278	0	45	0.0	-78.58	345.73	8.85	-69.73
CSC1=CC=C(NC(=O)C2CCC3CCCC[N@H+]32)C=C1C(=O)[O-]	REAL300004136278	1	45	0.0	-73.29	352.74	9.29	-64.00
CSC1=CC=C(NC(=O)C(C)(C)C[NH+]2CCOCC2)C=C1C(=O)[O-]	REAL300004136285	0	48	0.0	-79.01	365.77	7.43	-71.58
CSC1=CC=C(NC(=O)C2CC[N@H+](C)CC2C2=CN(C)N=C2)C=C1C(=O)[O-]	REAL300004136290	0	51	0.0	-90.95	409.41	9.17	-81.78
CSC1=CC=C(NC(=O)C2CC[N@@H+](C)CC2C2=CN(C)N=C2)C=C1C(=O)[O-]	REAL300004136290	1	51	0.0	-92.16	401.73	8.73	-83.43
CSC1=CC=C(NC(=O)C2=CC=CC(CN3CC[NH+](C)CC3)=C2)C=C1C(=O)[O-]	REAL300004136294	0	53	0.0	-84.36	421.85	9.25	-75.11
CSC1=CC=C(NC(=O)C2=CC=C(CN3CC[NH+](C)CC3)C=C2)C=C1C(=O)[O-]	REAL300004136295	0	53	0.0	-90.05	421.85	9.26	-80.79
CSC1=CC=C(NC(=O)C2=CC=C(C[NH+]3CCN(C)CC3)C=C2)C=C1C(=O)[O-]	REAL300004136295	1	53	0.0	-81.52	421.31	9.14	-72.38
CSC1=CC=C(NC(=O)C2CC[NH+](C(C)C)CC2)C=C1C(=O)[O-]	REAL300004136304	0	47	0.0	-73.84	360.11	8.96	-64.88
CSC1=CC=C(NC(=O)C23CC[NH+](CC2)C3)C=C1C(=O)[O-]	REAL300004136385	0	39	0.0	-75.11	316.40	6.88	-68.23
CSC1=CC=C(NC(=O)C23CC[N@H+](C2)CCC3)C=C1C(=O)[O-]	REAL300004136395	0	42	0.0	-92.25	327.03	7.59	-84.66
CSC1=CC=C(NC(=O)C23CC[N@@H+](C2)CCC3)C=C1C(=O)[O-]	REAL300004136395	1	42	0.0	-94.71	325.82	7.66	-87.05
CSC1=CC=C(NC(=O)C[NH+]2C(C)CCC2C)C=C1C(=O)[O-]	REAL300004136444	0	44	0.0	-75.01	342.35	8.23	-66.78
CSC1=CC=C(NC(=O)C2=CC=CC(C[NH+](C)C)=C2)C=C1C(=O)[O-]	REAL300004136445	0	44	0.0	-85.99	363.22	9.84	-76.15
CSC1=CC=C(NC(=O)C2CCC[N@H+](CC3=CC=CC=C3)C2)C=C1C(=O)[O-]	REAL300004136446	0	51	0.0	-77.39	399.88	11.77	-65.62
CSC1=CC=C(NC(=O)C2CCC[N@@H+](CC3=CC=CC=C3)C2)C=C1C(=O)[O-]	REAL300004136446	1	51	0.0	-76.51	399.71	11.72	-64.79
CSC1=CC=C(NC(=O)C2([NH+](C)C)CCC2)C=C1C(=O)[O-]	REAL300004136486	0	41	0.0	-72.49	319.44	7.37	-65.12
C#CC[NH+]1CCC(C(=O)NC2=CC=C(SC)C(C(=O)[O-])=C2)CC1	REAL300004136519	0	43	0.0	-88.41	354.09	9.16	-79.25
CCC[N@@H+]1CCCCC1C(=O)NC1=CC=C(SC)C(C(=O)[O-])=C1	REAL300004136521	0	47	0.0	-76.18	365.61	9.38	-66.80
CCC[N@H+]1CCCCC1C(=O)NC1=CC=C(SC)C(C(=O)[O-])=C1	REAL300004136521	1	47	0.0	-77.58	356.59	9.17	-68.41
CSC1=CC=C(NC(=O)C2=CC=CC=C2C[NH+](C)C)C=C1C(=O)[O-]	REAL300004136522	0	44	0.0	-64.09	355.90	10.12	-53.97
CC[NH+]1CCN(CCC(=O)NC2=CC=C(SC)C(C(=O)[O-])=C2)CC1	REAL300004136524	0	49	0.0	-74.97	382.52	6.86	-68.11
CCN1CC[NH+](CCC(=O)NC2=CC=C(SC)C(C(=O)[O-])=C2)CC1	REAL300004136524	1	49	0.0	-82.12	383.68	7.01	-75.11
CSC1=CC=C(NC(=O)C(C(C)C)[NH+]2CCCCC2)C=C1C(=O)[O-]	REAL300004136526	0	50	0.0	-68.14	377.51	10.10	-58.04
CSC1=CC=C(NC(=O)C(C2=CC=CC=C2)[NH+](C)C)C=C1C(=O)[O-]	REAL300004136527	1	44	0.0	-77.08	359.45	9.85	-67.23
CSC1=CC=C(NC(=O)C2(O)CC[N@H+](CC3=CC=CC=C3)C2)C=C1C(=O)[O-]	REAL300004136531	0	49	0.0	-77.88	398.70	7.82	-70.06
CSC1=CC=C(NC(=O)C2(O)CC[N@@H+](CC3=CC=CC=C3)C2)C=C1C(=O)[O-]	REAL300004136531	1	49	0.0	-79.01	397.93	7.77	-71.24
CSC1=CC=C(NC(=O)CCN2C=C[NH+]=C2C(C)C)C=C1C(=O)[O-]	REAL300004136537	1	45	0.0	-75.68	370.50	9.51	-66.17
CSC1=CC=C(NC(=O)C2=C(C[NH+](C)C)C3=CC=CC=C3O2)C=C1C(=O)[O-]	REAL300004136538	0	47	0.0	-67.09	384.31	10.17	-56.92
CSC1=CC=C(NC(=O)C2CCC[N@@H+]2C2CCCC2)C=C1C(=O)[O-]	REAL300004136543	0	48	0.0	-76.16	367.95	9.90	-66.26
CSC1=CC=C(NC(=O)C2CCC[N@H+]2C2CCCC2)C=C1C(=O)[O-]	REAL300004136543	1	48	0.0	-82.13	363.50	9.65	-72.48
CC[N@H+](CC(=O)NC1=CC=C(SC)C(C(=O)[O-])=C1)C1CC1	REAL300004136545	0	41	0.0	-74.47	333.68	8.38	-66.09
CC[N@@H+](CC(=O)NC1=CC=C(SC)C(C(=O)[O-])=C1)C1CC1	REAL300004136545	1	41	0.0	-75.41	329.82	8.13	-67.28
CSC1=CC=C(NC(=O)C(C)[NH+]2CCCCCC2)C=C1C(=O)[O-]	REAL300004136575	0	47	0.0	-74.57	354.53	8.79	-65.78
CSC1=CC=C(NC(=O)C2=CC=C3NC4=C(C[N@H+](C)CC4)C3=C2)C=C1C(=O)[O-]	REAL300004136617	1	49	0.0	-90.01	398.04	10.28	-79.73
CSC1=CC=C(NC(=O)C2=CC=C3NC4=C(C[N@@H+](C)CC4)C3=C2)C=C1C(=O)[O-]	REAL300004136617	1	49	0.0	-89.98	398.23	10.25	-79.73
CC[NH+](CC)CC1=CC=C(C(=O)NC2=CC=C(SC)C(C(=O)[O-])=C2)O1	REAL300004136668	0	47	0.0	-91.03	380.84	9.25	-81.78
CSC1=CC=C(NC(=O)CCCC[NH+]2CCCC2)C=C1C(=O)[O-]	REAL300004136669	0	47	0.0	-83.87	376.40	9.67	-74.20
CSC1=CC=C(NC(=O)C2CCN(C3=CC=C(C)C=[NH+]3)CC2)C=C1C(=O)[O-]	REAL300004136671	1	50	0.0	-72.00	398.88	9.42	-62.58
CSC1=CC=C(NC(=O)C[N@H+](C)CC2=CC=CC=C2)C=C1C(=O)[O-]	REAL300004136672	1	44	0.0	-83.09	361.78	9.95	-73.14
CSC1=CC=C(NC(=O)C[N@@H+](C)CC2=CC=CC=C2)C=C1C(=O)[O-]	REAL300004136672	1	44	0.0	-83.12	361.74	9.95	-73.17
CSC1=CC=C(NC(=O)[C@H](C(C)C)[NH+](C)C)C=C1C(=O)[O-]	REAL300004136683	0	43	0.0	-70.25	336.75	8.00	-62.25
CSC1=CC=C(NC(=O)C2=NOC(C[NH+](C)C)=C2)C=C1C(=O)[O-]	REAL300004136731	1	40	0.0	-89.01	344.18	7.38	-81.63
CSC1=CC=C(NC(=O)C2C[N@H+](CC3=CC=CC=C3)CC2C)C=C1C(=O)[O-]	REAL300004136735	0	51	0.0	-85.52	405.67	11.45	-74.07
CSC1=CC=C(NC(=O)C2C[N@@H+](CC3=CC=CC=C3)CC2C)C=C1C(=O)[O-]	REAL300004136735	1	51	0.0	-92.45	409.50	11.34	-81.11
CSC1=CC=C(NC(=O)C2CCC[N@@H+]2C(C)C)C=C1C(=O)[O-]	REAL300004136751	0	44	0.0	-80.13	336.99	8.35	-71.78
CSC1=CC=C(NC(=O)C2CCC[N@H+]2C(C)C)C=C1C(=O)[O-]	REAL300004136751	1	44	0.0	-67.69	347.10	8.54	-59.15
CSC1=CC=C(NC(=O)COC2CC[NH+](C)CC2)C=C1C(=O)[O-]	REAL300004136777	0	45	0.0	-91.72	365.02	8.37	-83.35
CSC1=CC=C(NC(=O)C2=CC=C(C[NH+]3CCCCC3)O2)C=C1C(=O)[O-]	REAL300004136782	0	48	0.0	-91.66	390.15	9.94	-81.72
CCC[N@@H+]1CCCC(C(=O)NC2=CC=C(SC)C(C(=O)[O-])=C2)C1	REAL300004136976	0	47	0.0	-70.34	362.81	9.57	-60.77
CCC[N@H+]1CCCC(C(=O)NC2=CC=C(SC)C(C(=O)[O-])=C2)C1	REAL300004136976	1	47	0.0	-80.43	369.11	9.36	-71.07
CSC1=CC=C(NC(=O)C2CCC[N@@H+]2CC(C)C)C=C1C(=O)[O-]	REAL300004137008	0	47	0.0	-76.35	369.78	9.54	-66.81
CSC1=CC=C(NC(=O)C2CCC[N@H+]2CC(C)C)C=C1C(=O)[O-]	REAL300004137008	1	47	0.0	-80.56	358.45	9.40	-71.16
CSC1=CC=C(NC(=O)C[NH+]2CCC(CO)CC2)C=C1C(=O)[O-]	REAL300004137009	1	45	0.0	-79.55	358.80	5.54	-74.01
CSC1=CC=C(NC(=O)[C@]23CC[C@H]2C[N@H+](CC2=CC=CC=C2)C3)C=C1C(=O)[O-]	REAL300004137116	0	52	0.0	-95.34	413.49	11.81	-83.53
CSC1=CC=C(NC(=O)[C@]23CC[C@H]2C[N@@H+](CC2=CC=CC=C2)C3)C=C1C(=O)[O-]	REAL300004137116	1	52	0.0	-85.94	414.98	11.86	-74.08
CSC1=CC=C(NC(=O)C2CCC[N@@H+](C(C)C)C2)C=C1C(=O)[O-]	REAL300004137247	0	47	0.0	-71.74	364.23	9.13	-62.61
CSC1=CC=C(NC(=O)C2CCC[N@H+](C(C)C)C2)C=C1C(=O)[O-]	REAL300004137247	1	47	0.0	-71.99	357.49	9.32	-62.67
CSC1=CC=C(NC(=O)C2C[N@H+](C)CC2C(F)(F)F)C=C1C(=O)[O-]	REAL300004137248	0	41	0.0	-84.32	341.50	8.01	-76.31
CSC1=CC=C(NC(=O)C2C[N@@H+](C)CC2C(F)(F)F)C=C1C(=O)[O-]	REAL300004137248	1	41	0.0	-86.15	349.02	8.09	-78.06
CSC1=CC=C(NC(=O)CCC2=[NH+]C(C)=C(C)N2)C=C1C(=O)[O-]	REAL300004137274	1	42	0.0	-76.21	355.30	7.64	-68.57
CSC1=CC=C(NC(=O)C2=CC=CC(CC[NH+](C)C)=C2)C=C1C(=O)[O-]	REAL300004137771	0	47	0.0	-87.49	385.72	10.66	-76.83
CSC1=CC=C(NC(=O)C2=CC=C(OCC[NH+](C)C)C=C2)C=C1C(=O)[O-]	REAL300004137778	0	48	0.0	-95.85	392.95	9.63	-86.22
CSC1=CC=C(NC(=O)CC2CC[NH+](CC3=CC=CC=C3)CC2)C=C1C(=O)[O-]	REAL300004137875	0	54	0.0	-76.36	424.78	12.29	-64.07
CSC1=CC=C(NC(=O)[C@H]2C[C@H]([NH+](C)C)C2)C=C1C(=O)[O-]	REAL300004137921	0	41	0.0	-84.63	334.79	8.08	-76.55
CSC1=CC=C(NC(=O)[C@H]2CC[C@@H]([NH+](C)C)CC2)C=C1C(=O)[O-]	REAL300004137925	0	47	0.0	-79.04	357.30	9.06	-69.98
CSC1=CC=C(NC(=O)C2=CN3C(=C[NH+]=C3C)C=C2)C=C1C(=O)[O-]	REAL300004137929	0	39	0.0	-70.50	336.66	9.64	-60.86
CSC1=CC=C(NC(=O)C2CCC[N@H+](CC(C)C)C2)C=C1C(=O)[O-]	REAL300004137995	0	50	0.0	-73.55	379.93	10.27	-63.28
CSC1=CC=C(NC(=O)C2CCC[N@@H+](CC(C)C)C2)C=C1C(=O)[O-]	REAL300004137995	1	50	0.0	-72.64	386.22	10.09	-62.55
CC[N@@H+]1CCCC(C(=O)NC2=CC=C(SC)C(C(=O)[O-])=C2)C1	REAL300004137996	0	44	0.0	-72.96	347.58	8.62	-64.34
CC[N@H+]1CCCC(C(=O)NC2=CC=C(SC)C(C(=O)[O-])=C2)C1	REAL300004137996	1	44	0.0	-72.15	340.98	8.86	-63.29
CSC1=CC=C(NC(=O)C2CCC[N@H+](C)C2)C=C1C(=O)[O-]	REAL300004138000	0	41	0.0	-74.66	329.92	7.96	-66.70
CSC1=CC=C(NC(=O)C2CCC[N@@H+](C)C2)C=C1C(=O)[O-]	REAL300004138000	1	41	0.0	-82.02	329.92	7.96	-74.06
CSC1=CC=C(NC(=O)C2=CC=C(C[NH+](C)C)O2)C=C1C(=O)[O-]	REAL300004138002	1	41	0.0	-93.19	348.55	8.07	-85.12
CSC1=CC=C(NC(=O)C(C)(C)C2CCC[N@H+](C)C2)C=C1C(=O)[O-]	REAL300004138008	0	50	0.0	-85.71	375.11	9.47	-76.24
CSC1=CC=C(NC(=O)C(C)(C)C2CCC[N@@H+](C)C2)C=C1C(=O)[O-]	REAL300004138008	1	50	0.0	-77.25	375.10	9.46	-67.79
CSC1=CC=C(NC(=O)C23CC(C2)C[N@@H+]3C2CC2)C=C1C(=O)[O-]	REAL300004138011	1	43	0.0	-79.85	343.44	9.06	-70.79
CSC1=CC=C(NC(=O)C23CC(C2)C[N@H+]3C2CC2)C=C1C(=O)[O-]	REAL300004138011	1	43	0.0	-84.28	342.06	9.47	-74.81
O=C([O-])C1CCC[N@H+](CC(=O)NC2=NC3=CC=CC=C3N2CC2CC2)C1	REAL300004138078	0	50	0.0	-58.13	393.63	12.96	-45.17
O=C([O-])C1CCC[N@@H+](CC(=O)NC2=NC3=CC=CC=C3N2CC2CC2)C1	REAL300004138078	1	50	0.0	-56.80	392.43	12.93	-43.87
O=C([O-])C1CCC[N@H+](CC(=O)NC(C2CCOCC2)C(F)(F)F)C1	REAL300004138185	1	47	0.0	-50.74	351.28	6.63	-44.11
O=C([O-])C1CCC[N@@H+](CC(=O)NC(C2CCOCC2)C(F)(F)F)C1	REAL300004138185	1	47	0.0	-52.18	359.25	6.48	-45.70
CCC(NC(=O)C[N@@H+]1CCCC(C(=O)[O-])C1)C1=CC(F)=CC=C1OC	REAL300004138292	0	50	0.0	-47.12	374.74	7.91	-39.21
CCC(NC(=O)C[N@H+]1CCCC(C(=O)[O-])C1)C1=CC(F)=CC=C1OC	REAL300004138292	1	50	0.0	-49.40	384.76	9.02	-40.38
CCCCCCN(CC1=CC=C(C)O1)C(=O)C[N@@H+]1CCCC(C(=O)[O-])C1	REAL300004138456	0	58	0.0	-46.18	437.15	12.33	-33.85
CCCCCCN(CC1=CC=C(C)O1)C(=O)C[N@H+]1CCCC(C(=O)[O-])C1	REAL300004138456	1	58	0.0	-43.37	436.80	12.54	-30.83
CC1C(NC(=O)C2CCCN2S(=O)(=O)C2=CC=C(C(=O)[O-])O2)CC[N@@H+]1C	REAL300004138496	0	49	0.0	-80.31	387.54	5.18	-75.13
CC1C(NC(=O)C2CCCN2S(=O)(=O)C2=CC=C(C(=O)[O-])O2)CC[N@H+]1C	REAL300004138496	1	49	0.0	-80.03	392.08	5.33	-74.70
CC1C(NC(=O)C2=CC=CC=C2SCC2=C(C(=O)[O-])C=CO2)CC[N@@H+]1C	REAL300004138497	0	48	0.0	-84.39	394.03	9.55	-74.84
CC1C(NC(=O)C2=CC=CC=C2SCC2=C(C(=O)[O-])C=CO2)CC[N@H+]1C	REAL300004138497	1	48	0.0	-84.77	393.65	9.65	-75.12
CC(SC1=CC=CC=C1C(=O)NC1CC[N@H+](C)C1C)C(=O)[O-]	REAL300004138498	0	44	0.0	-81.53	346.39	8.78	-72.75
CC(SC1=CC=CC=C1C(=O)NC1CC[N@@H+](C)C1C)C(=O)[O-]	REAL300004138498	1	44	0.0	-80.01	348.46	8.88	-71.13
CCOC1=CC(C(=O)NC2CC[N@H+](C)C2C)=CC=C1OCC(=O)[O-]	REAL300004138499	0	48	0.0	-81.05	375.33	7.22	-73.83
CCOC1=CC(C(=O)NC2CC[N@@H+](C)C2C)=CC=C1OCC(=O)[O-]	REAL300004138499	1	48	0.0	-80.55	375.70	7.98	-72.57
CC1C(NC(=O)CNS(=O)(=O)C2=CC=C(C(=O)[O-])C=C2)CC[N@@H+]1C	REAL300004138500	0	45	0.0	-76.94	377.09	2.93	-74.01
CC1C(NC(=O)CNS(=O)(=O)C2=CC=C(C(=O)[O-])C=C2)CC[N@H+]1C	REAL300004138500	1	45	0.0	-76.88	375.81	3.00	-73.88
CC1C(NC(=O)C2=CC(C(=O)[O-])=CC([N+](=O)[O-])=C2)CC[N@@H+]1C	REAL300004138501	0	39	0.0	-62.66	321.42	6.93	-55.73
CC1C(NC(=O)C2=CC(C(=O)[O-])=CC([N+](=O)[O-])=C2)CC[N@H+]1C	REAL300004138501	1	39	0.0	-62.49	319.46	6.93	-55.56
CC1=NN(C2=CC=C(C(=O)NC3CC[N@H+](C)C3C)C=C2)C(C)=C1CCC(=O)[O-]	REAL300004138502	0	56	0.0	-79.84	433.62	10.68	-69.16
CC1=NN(C2=CC=C(C(=O)NC3CC[N@@H+](C)C3C)C=C2)C(C)=C1CCC(=O)[O-]	REAL300004138502	1	56	0.0	-81.10	426.56	10.29	-70.81
CC1C(NC(=O)C2=CC(C(=O)[O-])=CC([N+](=O)[O-])=C2)CC[N@@H+]1C	REAL300004138503	0	39	0.0	-62.66	321.42	6.93	-55.73
CC1C(NC(=O)C2=CC(C(=O)[O-])=CC([N+](=O)[O-])=C2)CC[N@H+]1C	REAL300004138503	1	39	0.0	-62.49	319.46	6.93	-55.56
CC1=C(C(=O)[O-])C=NN1C1=CC=C(C(=O)NC2CC[N@H+](C)C2C)C=C1	REAL300004138504	0	47	0.0	-80.77	373.37	8.11	-72.66
CC1=C(C(=O)[O-])C=NN1C1=CC=C(C(=O)NC2CC[N@@H+](C)C2C)C=C1	REAL300004138504	1	47	0.0	-81.32	364.47	8.35	-72.97
CC1C(NC(=O)C2=CC=C(N3N=CC(C(=O)[O-])=C3C(F)(F)F)C=C2)CC[N@@H+]1C	REAL300004138505	0	47	0.0	-74.02	384.96	8.26	-65.76
CC1C(NC(=O)C2=CC=C(N3N=CC(C(=O)[O-])=C3C(F)(F)F)C=C2)CC[N@H+]1C	REAL300004138505	1	47	0.0	-75.24	374.30	8.37	-66.87
CC1C(NC(=O)C2CCN(S(=O)(=O)C3=CC=C(C(=O)[O-])O3)CC2)CC[N@@H+]1C	REAL300004138506	0	52	0.0	-85.93	421.35	4.76	-81.17
CC1C(NC(=O)C2CCN(S(=O)(=O)C3=CC=C(C(=O)[O-])O3)CC2)CC[N@H+]1C	REAL300004138506	1	52	0.0	-85.92	410.08	4.89	-81.03
CC1C(NC(=O)C2=CC(C(=O)[O-])=NN2C2=CC=CC=C2)CC[N@@H+]1C	REAL300004138507	0	44	0.0	-76.98	351.34	7.29	-69.69
CC1C(NC(=O)C2=CC(C(=O)[O-])=NN2C2=CC=CC=C2)CC[N@H+]1C	REAL300004138507	1	44	0.0	-77.04	349.31	7.26	-69.78
CC1=CC(C(=O)NC2CC[N@H+](C)C2C)=CC(C)=C1OCC(=O)[O-]	REAL300004138508	0	47	0.0	-77.21	373.60	8.35	-68.86
CC1=CC(C(=O)NC2CC[N@@H+](C)C2C)=CC(C)=C1OCC(=O)[O-]	REAL300004138508	1	47	0.0	-77.67	359.56	8.48	-69.19
CC1C(NC(=O)C2=CC(Br)=CC(C(=O)[O-])=C2)CC[N@@H+]1C	REAL300004138509	0	37	0.0	-77.62	314.90	7.63	-69.99
CC1C(NC(=O)C2=CC(Br)=CC(C(=O)[O-])=C2)CC[N@H+]1C	REAL300004138509	1	37	0.0	-78.50	312.58	6.87	-71.63
CC1C(NC(=O)C2=CC=CC=C2C2=CC=CC=C2C(=O)[O-])CC[N@@H+]1C	REAL300004138510	0	47	0.0	-72.17	359.72	10.38	-61.79
CC1C(NC(=O)C2=CC=CC=C2C2=CC=CC=C2C(=O)[O-])CC[N@H+]1C	REAL300004138510	1	47	0.0	-70.96	359.58	10.43	-60.53
CC1C(NC(=O)C2=CC=NC3=C(C(=O)[O-])C=NN32)CC[N@@H+]1C	REAL300004138511	0	39	0.0	-76.42	313.21	5.57	-70.85
CC1C(NC(=O)C2=CC=NC3=C(C(=O)[O-])C=NN32)CC[N@H+]1C	REAL300004138511	1	39	0.0	-76.17	320.32	5.86	-70.31
CC1C(NC(=O)C2=C(CC(=O)[O-])C3=CC=CC=C3N2)CC[N@@H+]1C	REAL300004138512	0	44	0.0	-81.96	345.28	6.98	-74.98
CC1C(NC(=O)C2=C(CC(=O)[O-])C3=CC=CC=C3N2)CC[N@H+]1C	REAL300004138512	1	44	0.0	-81.29	349.51	7.32	-73.97
CC1C(NC(=O)CC2CCCC3=CC=C(C(=O)[O-])C=C32)CC[N@@H+]1C	REAL300004138513	0	50	0.0	-72.31	372.53	9.94	-62.37
CC1C(NC(=O)CC2CCCC3=CC=C(C(=O)[O-])C=C32)CC[N@H+]1C	REAL300004138513	1	50	0.0	-72.95	372.57	9.94	-63.01
CC1C(NC(=O)C2CC(C(=O)[O-])=NN2C2=CC=CC=C2)CC[N@@H+]1C	REAL300004138514	0	46	0.0	-83.82	355.94	7.24	-76.58
CC1C(NC(=O)C2CC(C(=O)[O-])=NN2C2=CC=CC=C2)CC[N@H+]1C	REAL300004138514	1	46	0.0	-82.92	361.97	7.61	-75.31
CC1C(NC(=O)C2(C(=O)[O-])CC2C2=CC=CC=C2)CC[N@@H+]1C	REAL300004138515	0	44	0.0	-55.45	339.67	8.55	-46.90
CC1C(NC(=O)C2(C(=O)[O-])CC2C2=CC=CC=C2)CC[N@H+]1C	REAL300004138515	1	44	0.0	-54.40	333.56	9.06	-45.34
CC1C(NC(=O)C2=C(CC(=O)[O-])C3=CC=CC=C3N2)CC[N@@H+]1C	REAL300004138516	0	44	0.0	-81.96	345.28	6.98	-74.98
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CC(C)[C@]1(C(=O)NC2CCC[N@H+]3CCSCC23)C[C@H]1C(=O)[O-]	REAL300004138758	1	48	0.0	-86.80	353.74	10.13	-76.67
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CC1(C)[C@H](C(=O)[O-])[C@@H]1C(=O)NC1CCC[N@H+]2CCSCC12	REAL300004138762	1	45	0.0	-73.45	337.61	8.45	-65.00
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C[N@H+]1CC[C@@H]2CC[C@H](C1)N2C(=O)C1=CC=CC(OCC(=O)[O-])=C1	REAL300004138765	1	45	0.0	-59.84	328.38	9.14	-50.70
CC(SC1=CC=CC=C1C(=O)N1[C@@H]2CC[C@H]1CC[N@@H+](C)C2)C(=O)[O-]	REAL300004138766	0	48	0.0	-61.39	362.48	10.83	-50.56
CC(SC1=CC=CC=C1C(=O)N1[C@@H]2CC[C@H]1CC[N@H+](C)C2)C(=O)[O-]	REAL300004138766	1	48	0.0	-85.10	349.31	10.66	-74.44
CCOC1=CC(C(=O)N2[C@@H]3CC[C@H]2CC[N@@H+](C)C3)=CC=C1OCC(=O)[O-]	REAL300004138767	0	52	0.0	-76.00	381.16	9.83	-66.17
CCOC1=CC(C(=O)N2[C@@H]3CC[C@H]2CC[N@H+](C)C3)=CC=C1OCC(=O)[O-]	REAL300004138767	1	52	0.0	-77.41	387.54	10.13	-67.28
C[N@@H+]1CC[C@@H]2CC[C@H](C1)N2C(=O)CCC1=CC=C(C(=O)[O-])C=C1	REAL300004138768	0	47	0.0	-74.98	351.89	10.90	-64.08
C[N@H+]1CC[C@@H]2CC[C@H](C1)N2C(=O)CCC1=CC=C(C(=O)[O-])C=C1	REAL300004138768	1	47	0.0	-77.84	351.63	10.95	-66.89
C[N@@H+]1CC[C@@H]2CC[C@H](C1)N2C(=O)C=CC1=CC=C(C(=O)[O-])C=C1	REAL300004138769	0	45	0.0	-73.45	340.45	10.60	-62.85
C[N@H+]1CC[C@@H]2CC[C@H](C1)N2C(=O)C=CC1=CC=C(C(=O)[O-])C=C1	REAL300004138769	1	45	0.0	-77.44	340.15	10.65	-66.79
C[N@@H+]1CC[C@@H]2CC[C@H](C1)N2C(=O)CNS(=O)(=O)C1=CC=C(C(=O)[O-])C=C1	REAL300004138770	0	49	0.0	-69.44	384.70	5.78	-63.66
C[N@H+]1CC[C@@H]2CC[C@H](C1)N2C(=O)CNS(=O)(=O)C1=CC=C(C(=O)[O-])C=C1	REAL300004138770	1	49	0.0	-72.75	384.25	5.81	-66.94
C[N@@H+]1CC[C@@H]2CC[C@H](C1)N2C(=O)C1=CC(C(=O)[O-])=CC([N+](=O)[O-])=C1	REAL300004138771	0	43	0.0	-62.41	334.75	9.73	-52.68
C[N@H+]1CC[C@@H]2CC[C@H](C1)N2C(=O)C1=CC(C(=O)[O-])=CC([N+](=O)[O-])=C1	REAL300004138771	1	43	0.0	-68.48	333.36	9.80	-58.68
C[N@@H+]1CC[C@@H]2CC[C@H](C1)N2C(=O)C1=CC(C(=O)[O-])=CC([N+](=O)[O-])=C1	REAL300004138772	0	43	0.0	-62.41	334.75	9.73	-52.68
C[N@H+]1CC[C@@H]2CC[C@H](C1)N2C(=O)C1=CC(C(=O)[O-])=CC([N+](=O)[O-])=C1	REAL300004138772	1	43	0.0	-68.48	333.36	9.80	-58.68
CC1=C(C(=O)[O-])C=NN1C1=CC=C(C(=O)N2[C@@H]3CC[C@H]2CC[N@@H+](C)C3)C=C1	REAL300004138773	0	51	0.0	-79.79	371.55	10.35	-69.44
CC1=C(C(=O)[O-])C=NN1C1=CC=C(C(=O)N2[C@@H]3CC[C@H]2CC[N@H+](C)C3)C=C1	REAL300004138773	1	51	0.0	-77.21	380.26	10.70	-66.51
C[N@@H+]1CC[C@@H]2CC[C@H](C1)N2C(=O)C1=CC(C(=O)[O-])=NN1C1=CC=CC=C1	REAL300004138774	0	48	0.0	-71.32	355.52	10.01	-61.31
C[N@H+]1CC[C@@H]2CC[C@H](C1)N2C(=O)C1=CC(C(=O)[O-])=NN1C1=CC=CC=C1	REAL300004138774	1	48	0.0	-76.48	354.49	10.02	-66.46
C[N@@H+]1CC[C@@H]2CC[C@H](C1)N2C(=O)CCC1=CC=CC=C1C(=O)[O-]	REAL300004138775	0	47	0.0	-53.37	344.91	10.64	-42.73
C[N@H+]1CC[C@@H]2CC[C@H](C1)N2C(=O)CCC1=CC=CC=C1C(=O)[O-]	REAL300004138775	1	47	0.0	-76.21	342.99	10.68	-65.53
CC1=CC(C(=O)N2[C@@H]3CC[C@H]2CC[N@@H+](C)C3)=CC(C)=C1OCC(=O)[O-]	REAL300004138776	0	51	0.0	-75.42	373.11	10.62	-64.80
CC1=CC(C(=O)N2[C@@H]3CC[C@H]2CC[N@H+](C)C3)=CC(C)=C1OCC(=O)[O-]	REAL300004138776	1	51	0.0	-78.43	372.32	10.73	-67.70
C[N@@H+]1CC[C@@H]2CC[C@H](C1)N2C(=O)CC1=CC=CC(C(=O)[O-])=C1	REAL300004138777	0	44	0.0	-83.86	332.23	10.09	-73.77
C[N@H+]1CC[C@@H]2CC[C@H](C1)N2C(=O)CC1=CC=CC(C(=O)[O-])=C1	REAL300004138777	1	44	0.0	-77.33	330.33	10.12	-67.21
C[N@@H+]1CC[C@@H]2CC[C@H](C1)N2C(=O)C1=CC=C(C(=O)[O-])C=C1F	REAL300004138778	0	41	0.0	-64.76	311.46	9.18	-55.58
C[N@H+]1CC[C@@H]2CC[C@H](C1)N2C(=O)C1=CC=C(C(=O)[O-])C=C1F	REAL300004138778	1	41	0.0	-69.94	311.18	9.19	-60.75
C[N@@H+]1CC[C@@H]2CC[C@H](C1)N2C(=O)CC1=CC=C(C(=O)[O-])C=C1	REAL300004138779	0	44	0.0	-81.74	332.38	10.06	-71.68
C[N@H+]1CC[C@@H]2CC[C@H](C1)N2C(=O)CC1=CC=C(C(=O)[O-])C=C1	REAL300004138779	1	44	0.0	-84.89	330.24	10.15	-74.74
CC1=NC(C(=O)N2[C@@H]3CC[C@H]2CC[N@@H+](C)C3)=CC=C1C(=O)[O-]	REAL300004138780	0	43	0.0	-60.36	315.75	8.73	-51.63
CC1=NC(C(=O)N2[C@@H]3CC[C@H]2CC[N@H+](C)C3)=CC=C1C(=O)[O-]	REAL300004138780	1	43	0.0	-67.02	317.73	9.02	-58.00
C[N@@H+]1CC[C@@H]2CC[C@H](C1)N2C(=O)C1=CC(Br)=CC(C(=O)[O-])=C1	REAL300004138781	0	41	0.0	-74.83	317.60	9.42	-65.41
C[N@H+]1CC[C@@H]2CC[C@H](C1)N2C(=O)C1=CC(Br)=CC(C(=O)[O-])=C1	REAL300004138781	1	41	0.0	-53.29	318.63	9.48	-43.81
C[N@@H+]1CC[C@@H]2CC[C@H](C1)N2C(=O)C1=CC=CC(CC(=O)[O-])=C1	REAL300004138782	0	44	0.0	-72.17	319.75	9.61	-62.56
C[N@H+]1CC[C@@H]2CC[C@H](C1)N2C(=O)C1=CC=CC(CC(=O)[O-])=C1	REAL300004138782	1	44	0.0	-70.31	327.80	9.93	-60.38
C[N@@H+]1CC[C@@H]2CC[C@H](C1)N2C(=O)C1=CC=CC=C1C1=CC=CC=C1C(=O)[O-]	REAL300004138783	0	51	0.0	-83.87	374.47	12.87	-71.00
C[N@H+]1CC[C@@H]2CC[C@H](C1)N2C(=O)C1=CC=CC=C1C1=CC=CC=C1C(=O)[O-]	REAL300004138783	1	51	0.0	-89.69	374.82	12.92	-76.77
CC1=COC(CC(=O)[O-])=C1C(=O)N1[C@@H]2CC[C@H]1CC[N@@H+](C)C2	REAL300004138784	0	44	0.0	-64.26	326.22	8.64	-55.62
CC1=COC(CC(=O)[O-])=C1C(=O)N1[C@@H]2CC[C@H]1CC[N@H+](C)C2	REAL300004138784	1	44	0.0	-66.93	322.81	8.56	-58.37
C[N@@H+]1CC[C@@H]2CC[C@H](C1)N2C(=O)CC1CCC(C(=O)[O-])CC1	REAL300004138785	0	50	0.0	-75.38	350.99	10.36	-65.02
C[N@H+]1CC[C@@H]2CC[C@H](C1)N2C(=O)CC1CCC(C(=O)[O-])CC1	REAL300004138785	1	50	0.0	-79.26	350.38	10.40	-68.86
C[N@@H+]1CC[C@@H]2CC[C@H](C1)N2C(=O)C12CCC(C(=O)[O-])(CC1)C2	REAL300004138786	0	48	0.0	-76.37	327.68	9.29	-67.08
C[N@H+]1CC[C@@H]2CC[C@H](C1)N2C(=O)C12CCC(C(=O)[O-])(CC1)C2	REAL300004138786	1	48	0.0	-86.11	325.06	9.27	-76.84
C[N@@H+]1CC[C@@H]2CC[C@H](C1)N2C(=O)C12CCC(C(=O)[O-])(CC1)CC2	REAL300004138787	0	51	0.0	-72.09	335.45	9.57	-62.52
C[N@H+]1CC[C@@H]2CC[C@H](C1)N2C(=O)C12CCC(C(=O)[O-])(CC1)CC2	REAL300004138787	1	51	0.0	-76.64	335.14	9.59	-67.05
C[N@@H+]1CC[C@@H]2CC[C@H](C1)N2C(=O)C1=CC=NC2=C(C(=O)[O-])C=NN21	REAL300004138788	0	43	0.0	-77.15	334.38	8.12	-69.03
C[N@H+]1CC[C@@H]2CC[C@H](C1)N2C(=O)C1=CC=NC2=C(C(=O)[O-])C=NN21	REAL300004138788	1	43	0.0	-81.51	321.03	8.65	-72.86
C[N@@H+]1CC[C@@H]2CC[C@H](C1)N2C(=O)C1=C(CC(=O)[O-])C2=CC=CC=C2N1	REAL300004138789	0	48	0.0	-79.36	351.76	10.39	-68.97
C[N@H+]1CC[C@@H]2CC[C@H](C1)N2C(=O)C1=C(CC(=O)[O-])C2=CC=CC=C2N1	REAL300004138789	1	48	0.0	-86.31	351.42	10.41	-75.90
C[N@@H+]1CC[C@@H]2CC[C@H](C1)N2C(=O)CC1CCCC2=CC=C(C(=O)[O-])C=C21	REAL300004138790	0	54	0.0	-73.77	386.40	12.27	-61.50
C[N@H+]1CC[C@@H]2CC[C@H](C1)N2C(=O)CC1CCCC2=CC=C(C(=O)[O-])C=C21	REAL300004138790	1	54	0.0	-75.85	384.00	12.34	-63.51
C[N@@H+]1CC[C@@H]2CC[C@H](C1)N2C(=O)C1=CC=C(C=CC(=O)[O-])O1	REAL300004138791	0	42	0.0	-62.47	322.77	9.02	-53.45
C[N@H+]1CC[C@@H]2CC[C@H](C1)N2C(=O)C1=CC=C(C=CC(=O)[O-])O1	REAL300004138791	1	42	0.0	-65.85	320.69	9.08	-56.77
C[N@@H+]1CC[C@@H]2CC[C@H](C1)N2C(=O)C1(C(=O)[O-])CC2(CCC2)C1	REAL300004138792	0	48	0.0	-59.43	322.93	9.54	-49.89
C[N@H+]1CC[C@@H]2CC[C@H](C1)N2C(=O)C1(C(=O)[O-])CC2(CCC2)C1	REAL300004138792	1	48	0.0	-63.55	326.43	9.52	-54.03
C[N@@H+]1CC[C@@H]2CC[C@H](C1)N2C(=O)C1=CC=C(OCC(=O)[O-])C=C1	REAL300004138793	0	45	0.0	-72.22	328.31	9.10	-63.12
C[N@H+]1CC[C@@H]2CC[C@H](C1)N2C(=O)C1=CC=C(OCC(=O)[O-])C=C1	REAL300004138793	1	45	0.0	-71.63	336.33	9.45	-62.18
C[N@@H+]1CC[C@@H]2CC[C@H](C1)N2C(=O)C1CC(C(=O)[O-])=NN1C1=CC=CC=C1	REAL300004138794	0	50	0.0	-85.78	371.55	9.98	-75.80
C[N@H+]1CC[C@@H]2CC[C@H](C1)N2C(=O)C1CC(C(=O)[O-])=NN1C1=CC=CC=C1	REAL300004138794	1	50	0.0	-88.47	369.43	9.80	-78.67
C[N@@H+]1CC[C@@H]2CC[C@H](C1)N2C(=O)C1=CC=C(CC(=O)[O-])C=C1	REAL300004138795	0	44	0.0	-69.36	319.74	9.62	-59.74
C[N@H+]1CC[C@@H]2CC[C@H](C1)N2C(=O)C1=CC=C(CC(=O)[O-])C=C1	REAL300004138795	1	44	0.0	-74.54	318.50	9.68	-64.86
C[N@@H+]1CC[C@@H]2CC[C@H](C1)N2C(=O)C1=CC=C(C=CC(=O)[O-])C=C1	REAL300004138796	0	45	0.0	-75.59	332.32	10.15	-65.44
C[N@H+]1CC[C@@H]2CC[C@H](C1)N2C(=O)C1=CC=C(C=CC(=O)[O-])C=C1	REAL300004138796	1	45	0.0	-74.58	337.42	10.45	-64.13
C[N@@H+]1CC[C@@H]2CC[C@H](C1)N2C(=O)C=CC1=CC(C(=O)[O-])=CO1	REAL300004138797	0	42	0.0	-69.85	325.99	8.81	-61.04
C[N@H+]1CC[C@@H]2CC[C@H](C1)N2C(=O)C=CC1=CC(C(=O)[O-])=CO1	REAL300004138797	1	42	0.0	-74.14	324.48	8.90	-65.24
C[N@@H+]1CC[C@@H]2CC[C@H](C1)N2C(=O)C1=CC=CC=C1CCC(=O)[O-]	REAL300004138798	0	47	0.0	-61.93	341.98	10.56	-51.37
C[N@H+]1CC[C@@H]2CC[C@H](C1)N2C(=O)C1=CC=CC=C1CCC(=O)[O-]	REAL300004138798	1	47	0.0	-70.58	341.85	10.63	-59.95
C[N@@H+]1CC[C@@H]2CC[C@H](C1)N2C(=O)COCC1=C(C(=O)[O-])N=CO1	REAL300004138799	0	44	0.0	-81.46	340.18	5.18	-76.28
C[N@H+]1CC[C@@H]2CC[C@H](C1)N2C(=O)COCC1=C(C(=O)[O-])N=CO1	REAL300004138799	1	44	0.0	-85.84	338.43	5.24	-80.60
C[N@@H+]1CC[C@@H]2CC[C@H](C1)N2C(=O)C=CC1=CC=C(C(=O)[O-])O1	REAL300004138800	0	42	0.0	-65.52	326.08	9.22	-56.30
C[N@H+]1CC[C@@H]2CC[C@H](C1)N2C(=O)C=CC1=CC=C(C(=O)[O-])O1	REAL300004138800	1	42	0.0	-69.58	326.25	9.26	-60.32
CC1=CC=C(C(=O)N2[C@@H]3CC[C@H]2CC[N@@H+](C)C3)C=C1C(=O)[O-]	REAL300004138801	0	44	0.0	-79.97	316.30	9.36	-70.61
CC1=CC=C(C(=O)N2[C@@H]3CC[C@H]2CC[N@H+](C)C3)C=C1C(=O)[O-]	REAL300004138801	1	44	0.0	-69.35	325.13	9.76	-59.59
CC1=NC=C(C(=O)[O-])C=C1C(=O)N1[C@@H]2CC[C@H]1CC[N@@H+](C)C2	REAL300004138802	0	43	0.0	-64.65	319.63	7.91	-56.74
CC1=NC=C(C(=O)[O-])C=C1C(=O)N1[C@@H]2CC[C@H]1CC[N@H+](C)C2	REAL300004138802	1	43	0.0	-67.96	319.06	7.96	-60.00
C[N@@H+]1CC[C@@H]2CC[C@H](C1)N2C(=O)CCCN1C=CC(C(=O)[O-])=N1	REAL300004138803	0	47	0.0	-85.42	357.14	8.94	-76.48
C[N@H+]1CC[C@@H]2CC[C@H](C1)N2C(=O)CCCN1C=CC(C(=O)[O-])=N1	REAL300004138803	1	47	0.0	-90.36	355.37	9.01	-81.35
C[N@@H+]1CC[C@@H]2CC[C@H](C1)N2C(=O)[C@H]1CC[C@@H](CCC(=O)[O-])O1	REAL300004138804	0	48	0.0	-77.62	340.07	8.99	-68.63
C[N@H+]1CC[C@@H]2CC[C@H](C1)N2C(=O)[C@H]1CC[C@@H](CCC(=O)[O-])O1	REAL300004138804	1	48	0.0	-87.20	345.63	9.26	-77.94
C[N@@H+]1CC[C@@H]2CC[C@H](C1)N2C(=O)CC[C@@H]1C[C@H](C(=O)[O-])CO1	REAL300004138805	0	48	0.0	-66.34	348.82	8.21	-58.13
C[N@H+]1CC[C@@H]2CC[C@H](C1)N2C(=O)CC[C@@H]1C[C@H](C(=O)[O-])CO1	REAL300004138805	1	48	0.0	-71.53	348.33	8.28	-63.25
C[N@@H+]1CC[C@@H]2CC[C@H](C1)N2C(=O)[C@@H]1C2C=CC(CC2)[C@@H]1C(=O)[O-]	REAL300004138806	0	49	0.0	-77.22	334.58	10.47	-66.75
C[N@H+]1CC[C@@H]2CC[C@H](C1)N2C(=O)[C@@H]1C2C=CC(CC2)[C@@H]1C(=O)[O-]	REAL300004138806	1	49	0.0	-75.92	336.66	10.42	-65.50
C[N@@H+]1CC[C@@H]2CC[C@H](C1)N2C(=O)CN1CCCC(C(=O)[O-])C1	REAL300004138807	1	49	0.0	-76.25	342.60	7.09	-69.16
C[N@H+]1CC[C@@H]2CC[C@H](C1)N2C(=O)CN1CCCC(C(=O)[O-])C1	REAL300004138807	1	49	0.0	-70.10	345.47	7.51	-62.59
C[N@@H+]1CC[C@@H]2CC[C@H](C1)N2C(=O)C1(C(=O)[O-])CC1C1=CC=CC=C1	REAL300004138808	0	48	0.0	-52.81	348.56	10.80	-42.01
C[N@H+]1CC[C@@H]2CC[C@H](C1)N2C(=O)C1(C(=O)[O-])CC1C1=CC=CC=C1	REAL300004138808	1	48	0.0	-59.56	349.26	11.11	-48.45
C[N@@H+]1CC[C@@H]2CC[C@H](C1)N2C(=O)C1=C(CC(=O)[O-])C2=CC=CC=C2N1	REAL300004138809	0	48	0.0	-79.36	351.76	10.39	-68.97
C[N@H+]1CC[C@@H]2CC[C@H](C1)N2C(=O)C1=C(CC(=O)[O-])C2=CC=CC=C2N1	REAL300004138809	1	48	0.0	-86.31	351.42	10.41	-75.90
C[N@@H+]1CC[C@@H]2CC[C@H](C1)N2C(=O)CN1C=C(C(=O)[O-])C2=CC=CC=C21	REAL300004138810	0	48	0.0	-84.83	365.58	11.52	-73.31
C[N@H+]1CC[C@@H]2CC[C@H](C1)N2C(=O)CN1C=C(C(=O)[O-])C2=CC=CC=C21	REAL300004138810	1	48	0.0	-89.76	363.66	11.55	-78.21
CC1=CC=C(C(=O)[O-])C=C1C(=O)N1[C@@H]2CC[C@H]1CC[N@@H+](C)C2	REAL300004138811	0	44	0.0	-69.06	323.41	9.66	-59.40
CC1=CC=C(C(=O)[O-])C=C1C(=O)N1[C@@H]2CC[C@H]1CC[N@H+](C)C2	REAL300004138811	1	44	0.0	-71.91	323.17	9.72	-62.19
CC1=C(C(=O)[O-])C=NC=C1C(=O)N1[C@@H]2CC[C@H]1CC[N@@H+](C)C2	REAL300004138812	0	43	0.0	-62.59	314.11	7.75	-54.84
CC1=C(C(=O)[O-])C=NC=C1C(=O)N1[C@@H]2CC[C@H]1CC[N@H+](C)C2	REAL300004138812	1	43	0.0	-68.49	313.59	7.83	-60.66
CC1=CC(C(=O)[O-])=CC=C1C(=O)N1[C@@H]2CC[C@H]1CC[N@@H+](C)C2	REAL300004138813	0	44	0.0	-69.29	325.29	9.69	-59.60
CC1=CC(C(=O)[O-])=CC=C1C(=O)N1[C@@H]2CC[C@H]1CC[N@H+](C)C2	REAL300004138813	1	44	0.0	-72.86	323.09	9.73	-63.13
C[N@@H+]1CC[C@@H]2CC[C@H](C1)N2C(=O)C1=CC=C(C(=O)[O-])C=C1Cl	REAL300004138814	0	41	0.0	-64.38	320.18	9.60	-54.78
C[N@H+]1CC[C@@H]2CC[C@H](C1)N2C(=O)C1=CC=C(C(=O)[O-])C=C1Cl	REAL300004138814	1	41	0.0	-69.21	319.81	9.62	-59.59
C[N@@H+]1CC[C@@H]2CC[C@H](C1)N2C(=O)C1CC2(CC(C(=O)[O-])C2)C1	REAL300004138815	0	48	0.0	-71.83	346.03	10.23	-61.60
C[N@H+]1CC[C@@H]2CC[C@H](C1)N2C(=O)C1CC2(CC(C(=O)[O-])C2)C1	REAL300004138815	1	48	0.0	-75.41	345.16	10.26	-65.15
COC1=CC(C(=O)[O-])=NC(C(=O)N2[C@@H]3CC[C@H]2CC[N@@H+](C)C3)=C1	REAL300004138816	0	44	0.0	-54.46	330.02	7.54	-46.92
COC1=CC(C(=O)[O-])=NC(C(=O)N2[C@@H]3CC[C@H]2CC[N@H+](C)C3)=C1	REAL300004138816	1	44	0.0	-58.15	328.07	7.74	-50.41
C[N@@H+]1CC[C@@H]2CC[C@H](C1)N2C(=O)C1=CC=C(CCC(=O)[O-])C=C1	REAL300004138817	0	47	0.0	-67.74	350.17	10.65	-57.09
C[N@H+]1CC[C@@H]2CC[C@H](C1)N2C(=O)C1=CC=C(CCC(=O)[O-])C=C1	REAL300004138817	1	47	0.0	-71.54	348.94	10.75	-60.79
C[N@@H+]1CC[C@@H]2CC[C@H](C1)N2C(=O)C1CC2(C1)C(C(=O)[O-])C2(F)F	REAL300004138818	0	45	0.0	-77.52	339.24	9.85	-67.67
C[N@H+]1CC[C@@H]2CC[C@H](C1)N2C(=O)C1CC2(C1)C(C(=O)[O-])C2(F)F	REAL300004138818	1	45	0.0	-82.90	338.32	9.88	-73.02
CC1=C(C(=O)N2[C@@H]3CC[C@H]2CC[N@@H+](C)C3)C=C(C(=O)[O-])S1	REAL300004138819	0	41	0.0	-66.32	317.39	8.90	-57.42
CC1=C(C(=O)N2[C@@H]3CC[C@H]2CC[N@H+](C)C3)C=C(C(=O)[O-])S1	REAL300004138819	1	41	0.0	-69.42	316.22	9.00	-60.42
C[N@@H+]1CC[C@@H]2CC[C@H](C1)N2C(=O)C1=CC2=C(SC(C(=O)[O-])=C2)S1	REAL300004138820	0	41	0.0	-74.70	326.49	9.27	-65.43
C[N@H+]1CC[C@@H]2CC[C@H](C1)N2C(=O)C1=CC2=C(SC(C(=O)[O-])=C2)S1	REAL300004138820	1	41	0.0	-79.85	326.28	9.34	-70.51
COC1=CC(C(=O)[O-])=C(Cl)C(C(=O)N2[C@@H]3CC[C@H]2CC[N@@H+](C)C3)=C1	REAL300004138821	0	45	0.0	-62.81	345.21	8.76	-54.05
COC1=CC(C(=O)[O-])=C(Cl)C(C(=O)N2[C@@H]3CC[C@H]2CC[N@H+](C)C3)=C1	REAL300004138821	1	45	0.0	-69.42	345.00	8.78	-60.64
CC1=C(C(=O)[O-])C=CC(F)=C1C(=O)N1[C@@H]2CC[C@H]1CC[N@@H+](C)C2	REAL300004138822	0	44	0.0	-63.15	326.78	9.86	-53.29
CC1=C(C(=O)[O-])C=CC(F)=C1C(=O)N1[C@@H]2CC[C@H]1CC[N@H+](C)C2	REAL300004138822	1	44	0.0	-69.61	325.23	9.59	-60.02
C[N@@H+]1CC[C@@H]2CC[C@H](C1)N2C(=O)C1=CC2=C(C(=O)[O-])C=CC=C2S1	REAL300004138823	0	44	0.0	-80.96	335.92	10.10	-70.86
C[N@H+]1CC[C@@H]2CC[C@H](C1)N2C(=O)C1=CC2=C(C(=O)[O-])C=CC=C2S1	REAL300004138823	1	44	0.0	-87.51	331.70	10.06	-77.45
C[N@@H+]1CC[C@@H]2CC[C@H](C1)N2C(=O)CCC1=CC=CN=C1C(=O)[O-]	REAL300004138824	0	46	0.0	-77.60	341.46	8.88	-68.72
C[N@H+]1CC[C@@H]2CC[C@H](C1)N2C(=O)CCC1=CC=CN=C1C(=O)[O-]	REAL300004138824	1	46	0.0	-81.32	339.21	8.92	-72.40
C[N@@H+]1CC[C@@H]2CC[C@H](C1)N2C(=O)/C=C/C1=CC=C(C(=O)[O-])C=C1	REAL300004138825	0	45	0.0	-73.61	340.26	10.60	-63.01
C[N@H+]1CC[C@@H]2CC[C@H](C1)N2C(=O)/C=C/C1=CC=C(C(=O)[O-])C=C1	REAL300004138825	1	45	0.0	-77.45	340.21	10.66	-66.79
C[N@@H+]1CC[C@@H]2CC[C@H](C1)N2C(=O)C1(C(=O)[O-])CC2(CCC2)C1	REAL300004138826	0	48	0.0	-59.43	322.93	9.54	-49.89
C[N@H+]1CC[C@@H]2CC[C@H](C1)N2C(=O)C1(C(=O)[O-])CC2(CCC2)C1	REAL300004138826	1	48	0.0	-63.55	326.43	9.52	-54.03
C[N@@H+]1CC[C@@H]2CC[C@H](C1)N2C(=O)C1=CC2=C(N1)C(C(=O)[O-])=CS2	REAL300004138827	0	42	0.0	-55.90	324.81	8.71	-47.19
C[N@H+]1CC[C@@H]2CC[C@H](C1)N2C(=O)C1=CC2=C(N1)C(C(=O)[O-])=CS2	REAL300004138827	1	42	0.0	-65.63	322.96	8.82	-56.81
C[N@@H+]1CC[C@@H]2CC[C@H](C1)N2C(=O)C1=CC2=C(C=C(C(=O)[O-])S2)N1	REAL300004138828	0	42	0.0	-71.77	324.15	8.85	-62.92
C[N@H+]1CC[C@@H]2CC[C@H](C1)N2C(=O)C1=CC2=C(C=C(C(=O)[O-])S2)N1	REAL300004138828	1	42	0.0	-76.43	323.60	8.92	-67.51
C[N@@H+]1CC[C@@H]2CC[C@H](C1)N2C(=O)C1=CC2=C(N1)C(C(=O)[O-])=CO2	REAL300004138829	0	42	0.0	-58.19	316.00	7.84	-50.35
C[N@H+]1CC[C@@H]2CC[C@H](C1)N2C(=O)C1=CC2=C(N1)C(C(=O)[O-])=CO2	REAL300004138829	1	42	0.0	-67.17	314.19	7.97	-59.20
CC1=C(C(=O)[O-])C=CC=C1C(=O)N1[C@@H]2CC[C@H]1CC[N@@H+](C)C2	REAL300004138830	0	44	0.0	-66.45	318.85	9.59	-56.86
CC1=C(C(=O)[O-])C=CC=C1C(=O)N1[C@@H]2CC[C@H]1CC[N@H+](C)C2	REAL300004138830	1	44	0.0	-72.58	317.95	9.71	-62.87
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CCC[N@H+]1CCCC(C(=O)N2CCC(C3=CNC4=CC=C(C(=O)[O-])C=C34)CC2)C1	REAL300004140478	1	60	0.0	-84.20	440.20	12.37	-71.83
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CC(C)[N@H+]1CCCC(C(=O)N2CCC(C3=CNC4=CC=C(C(=O)[O-])C=C34)CC2)C1	REAL300004140576	1	60	0.0	-83.18	442.30	11.94	-71.24
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CC[N@@H+]1CCCC(C(=O)N2CCC(C3=CNC4=CC=C(C(=O)[O-])C=C34)CC2)C1	REAL300004140867	0	57	0.0	-83.53	426.53	11.49	-72.04
CC[N@H+]1CCCC(C(=O)N2CCC(C3=CNC4=CC=C(C(=O)[O-])C=C34)CC2)C1	REAL300004140867	1	57	0.0	-83.53	426.53	11.49	-72.04
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CC(COCC1CCCCC1)NC(=O)C[N@H+]1CCCC(C(=O)[O-])C1	REAL300004141092	1	56	0.0	-44.66	408.28	8.81	-35.85
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CCCS(=O)(=O)N1CCC(NC(=O)C[N@@H+]2CCCC(C(=O)[O-])C2)CC1	REAL300004141451	0	54	0.0	-57.48	410.79	5.18	-52.30
CCCS(=O)(=O)N1CCC(NC(=O)C[N@H+]2CCCC(C(=O)[O-])C2)CC1	REAL300004141451	1	54	0.0	-58.66	417.43	5.23	-53.43
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CC1=NN(CC(=O)[O-])C(NC(=O)C2=CC=CC(C[N@H+](C)CC3=CC=CC=C3)=C2)=C1	REAL300004144082	0	53	0.0	-78.58	427.78	12.23	-66.35
CC1=NN(CC(=O)[O-])C(NC(=O)C2=CC=CC(C[N@@H+](C)CC3=CC=CC=C3)=C2)=C1	REAL300004144082	1	53	0.0	-78.54	427.72	12.23	-66.31
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CC1=NN(CC(=O)[O-])C(NC(=O)CC[N@@H+](C)C2CCCCC2)=C1	REAL300004144158	0	49	0.0	-68.48	371.25	8.76	-59.72
CC1=NN(CC(=O)[O-])C(NC(=O)CC[N@H+](C)C2CCCCC2)=C1	REAL300004144158	1	49	0.0	-68.10	371.26	8.75	-59.35
CC1=NN(CC(=O)[O-])C(NC(=O)C2=CC=C(NC3=CC=[NH+]C=C3)C=C2)=C1	REAL300004144220	0	43	0.0	-71.48	362.16	7.78	-63.70
CC1=NN(CC(=O)[O-])C(NC(=O)C2CCC([NH+]3CCOCC3)CC2)=C1	REAL300004144237	0	51	0.0	-73.40	384.56	7.42	-65.98
CC1=NN(CC(=O)[O-])C(NC(=O)CCCN2C=C[NH+]=C2C)=C1	REAL300004144264	1	41	0.0	-66.77	343.81	8.05	-58.72
CC1=NN(CC(=O)[O-])C(NC(=O)CCCC[NH+]2CCOCC2)=C1	REAL300004144265	1	47	0.0	-73.28	371.10	6.74	-66.54
CC[N@H+](CC1=CC=C(C(=O)NC2=CC(C)=NN2CC(=O)[O-])C=C1)C(C)C	REAL300004144266	0	52	0.0	-71.83	396.06	10.08	-61.75
CC[N@@H+](CC1=CC=C(C(=O)NC2=CC(C)=NN2CC(=O)[O-])C=C1)C(C)C	REAL300004144266	1	52	0.0	-72.12	390.42	9.81	-62.31
CC1=NN(CC(=O)[O-])C(NC(=O)C2CC[N@H+](CC3=CC=CC=C3)C2)=C1	REAL300004144284	0	47	0.0	-69.39	376.38	9.54	-59.85
CC1=NN(CC(=O)[O-])C(NC(=O)C2CC[N@@H+](CC3=CC=CC=C3)C2)=C1	REAL300004144284	1	47	0.0	-69.02	375.99	9.54	-59.48
CC1=NN(CC(=O)[O-])C(NC(=O)C2CC[NH+](C3CCSC3)CC2)=C1	REAL300004144285	0	48	0.0	-74.64	376.62	9.04	-65.60
CC1=NN(CC(=O)[O-])C(NC(=O)CC2([NH+]3CCOCC3)CCCC2)=C1	REAL300004144314	0	51	0.0	-68.10	369.58	7.00	-61.10
CC1=NN(CC(=O)[O-])C(NC(=O)C(C)[N@H+](C)CC2=CC=CC=C2)=C1	REAL300004144317	0	46	0.0	-65.27	367.84	9.13	-56.14
CC1=NN(CC(=O)[O-])C(NC(=O)C(C)[N@@H+](C)CC2=CC=CC=C2)=C1	REAL300004144317	1	46	0.0	-63.14	367.80	9.13	-54.01
CC1=NN(CC(=O)[O-])C(NC(=O)C2CCC[N@H+](CCC3=CC=CC=C3)C2)=C1	REAL300004144325	0	53	0.0	-71.21	416.49	11.21	-60.00
CC1=NN(CC(=O)[O-])C(NC(=O)C2CCC[N@@H+](CCC3=CC=CC=C3)C2)=C1	REAL300004144325	1	53	0.0	-65.07	410.24	11.41	-53.66
CC1=NN(CC(=O)[O-])C(NC(=O)C2=CC=C(C[NH+](C)C)N=C2)=C1	REAL300004144341	0	42	0.0	-73.39	346.90	6.78	-66.61
CCC[NH+](CCC)CCCC(=O)NC1=CC(C)=NN1CC(=O)[O-]	REAL300004144348	0	51	0.0	-69.71	390.92	9.08	-60.63
CC1=NN(CC(=O)[O-])C(NC(=O)CN2C=C[NH+]=C2C(C)C)=C1	REAL300004144355	1	41	0.0	-60.72	338.62	7.89	-52.83
CC1=NN(CC(=O)[O-])C(NC(=O)C2=CC=C(C[NH+]3CCCC3)C=C2)=C1	REAL300004144368	0	47	0.0	-75.23	375.88	9.78	-65.45
CC1=NN(CC(=O)[O-])C(NC(=O)C2=CC=CC(C[NH+]3CCCCC3)=C2)=C1	REAL300004144373	0	50	0.0	-74.01	392.64	10.48	-63.53
CCN1CCC([NH+]2CCC(C(=O)NC3=CC(C)=NN3CC(=O)[O-])CC2)CC1	REAL300004144379	0	58	0.0	-69.37	426.60	7.97	-61.40
CC1=NN(CC(=O)[O-])C(NC(=O)C2=CC=C(C[NH+]3CC(C)OC(C)C3)C=C2)=C1	REAL300004144386	1	54	0.0	-78.89	425.91	9.52	-69.37
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CC1=NN(CC(=O)[O-])C(NC(=O)CC2C[N@@H+](CC3=CC=CC=C3)CCO2)=C1	REAL300004144397	1	51	0.0	-75.59	407.18	9.61	-65.98
CC1=NN(CC(=O)[O-])C(NC(=O)C2=C(C)N(C3=CC=[NH+]C=C3)N=C2)=C1	REAL300004144412	1	41	0.0	-78.89	348.58	7.05	-71.84
CC1=NN(CC(=O)[O-])C(NC(=O)C2=CC=C(C[NH+]3CCCCC3)C=C2)=C1	REAL300004144415	0	50	0.0	-75.62	392.63	10.49	-65.13
CC1=NN(CC(=O)[O-])C(NC(=O)C2=NOC(C[NH+]3CCCC3)=C2)=C1	REAL300004144426	1	43	0.0	-77.51	356.31	7.24	-70.27
CC1=NN(CC(=O)[O-])C(NC(=O)C2=CC=C(CC[NH+](C)C)C=C2)=C1	REAL300004144427	0	46	0.0	-78.13	373.56	9.48	-68.65
CC1=NN(CC(=O)[O-])C(NC(=O)C(C)[NH+]2CCC(CC3=CC=CC=C3)CC2)=C1	REAL300004144443	1	56	0.0	-61.96	431.10	11.63	-50.33
CC1=NN(CC(=O)[O-])C(NC(=O)C[N@H+](C)CCC2=CC=CC=C2)=C1	REAL300004144479	0	46	0.0	-68.77	371.99	9.59	-59.18
CC1=NN(CC(=O)[O-])C(NC(=O)C[N@@H+](C)CCC2=CC=CC=C2)=C1	REAL300004144479	1	46	0.0	-68.70	371.98	9.59	-59.11
COCCOCC[N@H+](C)CCC(=O)NC1=CC(C)=NN1CC(=O)[O-]	REAL300004144480	0	50	0.0	-69.14	400.97	5.78	-63.36
COCCOCC[N@@H+](C)CCC(=O)NC1=CC(C)=NN1CC(=O)[O-]	REAL300004144480	1	50	0.0	-69.26	401.02	5.78	-63.48
CC1=NN(CC(=O)[O-])C(NC(=O)CC2(O)CCC[N@@H+](C)C2)=C1	REAL300004144483	0	44	0.0	-66.29	333.44	5.20	-61.09
CC1=NN(CC(=O)[O-])C(NC(=O)CC2(O)CCC[N@H+](C)C2)=C1	REAL300004144483	1	44	0.0	-62.64	343.14	5.40	-57.24
CC1=NN(CC(=O)[O-])C(NC(=O)CCC[NH+]2CCN(C3=CC=CC=C3)CC2)=C1	REAL300004144490	0	55	0.0	-74.87	427.13	9.30	-65.57
CCCCCC[N@H+](C)CC(=O)NC1=CC(C)=NN1CC(=O)[O-]	REAL300004144492	0	48	0.0	-66.01	376.58	8.91	-57.10
CCCCCC[N@@H+](C)CC(=O)NC1=CC(C)=NN1CC(=O)[O-]	REAL300004144492	1	48	0.0	-66.05	376.57	8.92	-57.13
CC1=NN(CC(=O)[O-])C(NC(=O)C[N@@H+](C)C2CCSC2)=C1	REAL300004144517	1	41	0.0	-70.37	332.34	7.39	-62.98
CC1=NN(CC(=O)[O-])C(NC(=O)C[N@H+](C)C2CCSC2)=C1	REAL300004144517	1	41	0.0	-69.67	332.10	7.41	-62.26
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CC1=NN(CC(=O)[O-])C(NC(=O)CCCN2CC[NH+](C(C)C)CC2)=C1	REAL300004144531	0	54	0.0	-68.99	409.69	7.14	-61.85
CC1=NN(CC(=O)[O-])C(NC(=O)CCC[NH+]2CCN(C(C)C)CC2)=C1	REAL300004144531	1	54	0.0	-70.26	406.01	6.92	-63.34
CC1=NN(CC(=O)[O-])C(NC(=O)C2CCCC3CCC[N@@H+]32)=C1	REAL300004144532	0	44	0.0	-63.35	329.56	7.71	-55.64
CC1=NN(CC(=O)[O-])C(NC(=O)C2CCCC3CCC[N@H+]32)=C1	REAL300004144532	1	44	0.0	-57.85	337.39	8.01	-49.84
CC1=NN(CC(=O)[O-])C(NC(=O)C2=CN(CC[NH+](C)C)N=C2)=C1	REAL300004144534	0	43	0.0	-79.05	357.12	6.66	-72.39
CC1=NN(CC(=O)[O-])C(NC(=O)CC[NH+]2CCN(C3=CC(C)=CC=C3)CC2)=C1	REAL300004144537	0	55	0.0	-72.76	427.04	9.16	-63.60
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CC1=NN(CC(=O)[O-])C(NC(=O)C2CCC[N@@H+](CC3=CC=CN=C3)C2)=C1	REAL300004144541	1	49	0.0	-71.14	388.82	8.48	-62.66
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CC1=NN(CC(=O)[O-])C(NC(=O)CC2CC[N@@H+](CC3=CC=CC=C3)C2)=C1	REAL300004144569	1	50	0.0	-73.09	398.41	10.37	-62.72
CC1=NN(CC(=O)[O-])C(NC(=O)C2=NN(CC[NH+](C)C)C=C2)=C1	REAL300004144582	0	43	0.0	-76.98	357.62	6.65	-70.33
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O=C([O-])C(F)C1CCN(C(=O)C2C[N@H+](CC3=CC=CC=C3)CCO2)C1	REAL300004156912	1	48	0.0	-77.07	366.37	9.35	-67.72
O=C([O-])C(F)C1CCN(C(=O)C2C[N@@H+](CC3=CC=CC=C3)CCO2)C1	REAL300004156912	1	48	0.0	-83.67	374.15	9.56	-74.11
CC1CCCC[N@@H+]1CCOC1=CC=CC=C1C(=O)N1CCC(C(F)C(=O)[O-])C1	REAL300004156918	0	57	0.0	-62.09	427.23	11.75	-50.34
CC1CCCC[N@H+]1CCOC1=CC=CC=C1C(=O)N1CCC(C(F)C(=O)[O-])C1	REAL300004156918	1	57	0.0	-63.76	420.23	11.44	-52.32
CC(C(=O)N1CCC(C(F)C(=O)[O-])C1)[NH+]1CCC(CC2=CC=CC=C2)CC1	REAL300004156926	0	56	0.0	-69.99	422.09	12.13	-57.86
CC(C(=O)N1CCC(C(F)C(=O)[O-])C1)[NH+]1CCSCC1	REAL300004156960	1	41	0.0	-63.68	322.70	7.66	-56.02
C[N@H+](CCC1=CC=CC=C1)CC(=O)N1CCC(C(F)C(=O)[O-])C1	REAL300004156967	0	46	0.0	-67.27	363.37	10.15	-57.12
C[N@@H+](CCC1=CC=CC=C1)CC(=O)N1CCC(C(F)C(=O)[O-])C1	REAL300004156967	1	46	0.0	-68.06	364.14	10.18	-57.88
COCCOCC[N@H+](C)CCC(=O)N1CCC(C(F)C(=O)[O-])C1	REAL300004156968	0	50	0.0	-67.28	392.93	6.37	-60.91
COCCOCC[N@@H+](C)CCC(=O)N1CCC(C(F)C(=O)[O-])C1	REAL300004156968	1	50	0.0	-68.89	393.42	6.39	-62.50
C[N@@H+]1CCCC(O)(CC(=O)N2CCC(C(F)C(=O)[O-])C2)C1	REAL300004156971	0	44	0.0	-72.54	331.97	6.15	-66.39
C[N@H+]1CCCC(O)(CC(=O)N2CCC(C(F)C(=O)[O-])C2)C1	REAL300004156971	1	44	0.0	-73.96	322.63	6.01	-67.95
O=C([O-])C(F)C1CCN(C(=O)CCC[NH+]2CCN(C3=CC=CC=C3)CC2)C1	REAL300004156979	0	55	0.0	-80.28	419.17	9.88	-70.40
O=C([O-])C(F)C1CCN(C(=O)C2CCCC[N@@H+]2CC2=CC=NC=C2)C1	REAL300004156980	1	49	0.0	-64.22	377.04	9.07	-55.15
O=C([O-])C(F)C1CCN(C(=O)C2CCCC[N@H+]2CC2=CC=NC=C2)C1	REAL300004156980	1	49	0.0	-73.19	368.04	8.72	-64.47
O=C([O-])C(F)C1CCN(C(=O)C2CCCC[N@@H+]2CC2=CC=CN=C2)C1	REAL300004156981	1	49	0.0	-61.00	375.80	8.94	-52.06
O=C([O-])C(F)C1CCN(C(=O)C2CCCC[N@H+]2CC2=CC=CN=C2)C1	REAL300004156981	1	49	0.0	-64.59	376.09	9.01	-55.58
CCCCCC[N@H+](C)CC(=O)N1CCC(C(F)C(=O)[O-])C1	REAL300004156982	0	48	0.0	-70.10	367.61	9.43	-60.67
CCCCCC[N@@H+](C)CC(=O)N1CCC(C(F)C(=O)[O-])C1	REAL300004156982	1	48	0.0	-65.45	368.75	9.49	-55.96
C[N@H+](CC(=O)N1CCC(C(F)C(=O)[O-])C1)C1CCSC1	REAL300004157007	0	41	0.0	-73.96	324.19	7.93	-66.03
C[N@@H+](CC(=O)N1CCC(C(F)C(=O)[O-])C1)C1CCSC1	REAL300004157007	1	41	0.0	-67.71	323.50	7.96	-59.75
CC(C)[NH+]1CCN(CCC(=O)N2CCC(C(F)C(=O)[O-])C2)CC1	REAL300004157018	0	51	0.0	-74.98	375.28	6.62	-68.36
CC(C)N1CC[NH+](CCC(=O)N2CCC(C(F)C(=O)[O-])C2)CC1	REAL300004157018	1	51	0.0	-67.56	376.86	6.74	-60.82
CC(C)[NH+]1CCN(CCCC(=O)N2CCC(C(F)C(=O)[O-])C2)CC1	REAL300004157019	0	54	0.0	-65.91	401.85	7.75	-58.16
CC(C)N1CC[NH+](CCCC(=O)N2CCC(C(F)C(=O)[O-])C2)CC1	REAL300004157019	1	54	0.0	-75.38	397.23	7.47	-67.91
C[NH+](C)CCN1C=C(C(=O)N2CCC(C(F)C(=O)[O-])C2)C=N1	REAL300004157021	0	43	0.0	-74.51	342.24	6.78	-67.73
CC1=CC=CC(N2CC[NH+](CCC(=O)N3CCC(C(F)C(=O)[O-])C3)CC2)=C1	REAL300004157026	0	55	0.0	-72.01	419.21	9.77	-62.24
O=C([O-])C(F)C1CCN(C(=O)CC[NH+]2CCN(C3=CC=CC=C3)CC2)C1	REAL300004157028	0	52	0.0	-71.96	397.80	9.10	-62.86
O=C([O-])C(F)C1CCN(C(=O)C2CCC[N@H+](CC3=CC=CN=C3)C2)C1	REAL300004157032	0	49	0.0	-70.80	380.29	9.03	-61.77
O=C([O-])C(F)C1CCN(C(=O)C2CCC[N@@H+](CC3=CC=CN=C3)C2)C1	REAL300004157032	1	49	0.0	-77.34	369.50	8.79	-68.55
CC(C(=O)N1CCC(C(F)C(=O)[O-])C1)[N@@H+]1CCC2=CC=CC=C2C1	REAL300004157037	0	47	0.0	-62.38	360.20	9.99	-52.39
CC(C(=O)N1CCC(C(F)C(=O)[O-])C1)[N@H+]1CCC2=CC=CC=C2C1	REAL300004157037	1	47	0.0	-63.30	362.02	10.04	-53.26
CC(C(=O)N1CCC(C(F)C(=O)[O-])C1)[NH+]1CCN(C2=CC=C(F)C=C2)CC1	REAL300004157039	1	52	0.0	-72.29	397.79	8.84	-63.45
CCC(CC)C(C(=O)N1CCC(C(F)C(=O)[O-])C1)[NH+]1CCOCC1	REAL300004157052	1	53	0.0	-65.25	367.35	8.03	-57.22
O=C([O-])C(F)C1CCN(C(=O)CC2CC[N@H+](CC3=CC=CC=C3)C2)C1	REAL300004157065	0	50	0.0	-71.35	387.87	10.91	-60.44
O=C([O-])C(F)C1CCN(C(=O)CC2CC[N@@H+](CC3=CC=CC=C3)C2)C1	REAL300004157065	1	50	0.0	-80.47	390.22	10.93	-69.54
C[NH+](C)CCN1C=CC(C(=O)N2CCC(C(F)C(=O)[O-])C2)=N1	REAL300004157077	0	43	0.0	-89.64	345.48	7.30	-82.34
C[NH+](C)CCN1N=CC=C1C(=O)N1CCC(C(F)C(=O)[O-])C1	REAL300004157078	0	43	0.0	-62.22	337.65	6.77	-55.45
CCC1=[NH+]C=CN1C(C)CC(=O)N1CCC(C(F)C(=O)[O-])C1	REAL300004157083	1	44	0.0	-67.91	350.63	8.93	-58.98
C[N@@H+]1CCCC1C1=CC(C(=O)N2CCC(C(F)C(=O)[O-])C2)=NN1	REAL300004157086	1	44	0.0	-72.68	341.16	6.54	-66.14
C[N@H+]1CCCC1C1=CC(C(=O)N2CCC(C(F)C(=O)[O-])C2)=NN1	REAL300004157086	1	44	0.0	-78.21	340.63	6.38	-71.83
O=C([O-])C(F)C1CCN(C(=O)C2CCC[N@H+](CC3=CC=CC(F)=C3)C2)C1	REAL300004157096	0	50	0.0	-70.27	391.32	10.85	-59.42
O=C([O-])C(F)C1CCN(C(=O)C2CCC[N@@H+](CC3=CC=CC(F)=C3)C2)C1	REAL300004157096	1	50	0.0	-76.55	390.39	10.78	-65.77
O=C([O-])C(F)C1CCN(C(=O)C2CCC[N@@H+]2CC2=CC=CC=N2)C1	REAL300004157097	1	46	0.0	-59.62	357.99	8.15	-51.47
O=C([O-])C(F)C1CCN(C(=O)C2CCC[N@H+]2CC2=CC=CC=N2)C1	REAL300004157097	1	46	0.0	-65.51	358.32	8.27	-57.24
CC(C[NH+]1CCOCC1)C(=O)N1CCC(C(F)C(=O)[O-])C1	REAL300004157101	0	44	0.0	-67.35	332.41	6.23	-61.12
O=C([O-])C(F)C1CCN(C(=O)CC[NH+]2CCN(C3=CC=CC=N3)CC2)C1	REAL300004157102	0	51	0.0	-71.16	395.36	8.51	-62.65
O=C([O-])C(F)C1CCN(C(=O)C2CC[N@@H+](C3CCCCC3)C2)C1	REAL300004157151	0	50	0.0	-73.26	364.30	9.36	-63.90
O=C([O-])C(F)C1CCN(C(=O)C2CC[N@H+](C3CCCCC3)C2)C1	REAL300004157151	1	50	0.0	-64.66	364.06	9.40	-55.26
O=C([O-])C(F)C1CCN(C(=O)C2C[N@H+](CC3=CC=CC=C3)CC23CCOC3)C1	REAL300004157172	0	55	0.0	-81.75	416.45	9.61	-72.14
O=C([O-])C(F)C1CCN(C(=O)C2C[N@@H+](CC3=CC=CC=C3)CC23CCOC3)C1	REAL300004157172	1	55	0.0	-70.88	415.28	10.20	-60.68
CC(C)(C[NH+]1CCOCC1)C(=O)N1CCC(C(F)C(=O)[O-])C1	REAL300004157179	0	47	0.0	-65.85	335.20	6.37	-59.48
CC(C)[N@@H+]1CCC(C(=O)N2CCC(C(F)C(=O)[O-])C2)C(C2=CN(C)N=C2)C1	REAL300004157182	0	56	0.0	-67.17	403.05	8.78	-58.39
CC(C)[N@H+]1CCC(C(=O)N2CCC(C(F)C(=O)[O-])C2)C(C2=CN(C)N=C2)C1	REAL300004157182	1	56	0.0	-68.40	411.21	9.31	-59.09
CN1C=C(C2C[N@H+](C)CCC2C(=O)N2CCC(C(F)C(=O)[O-])C2)C=N1	REAL300004157183	0	50	0.0	-77.85	377.16	8.13	-69.72
CN1C=C(C2C[N@@H+](C)CCC2C(=O)N2CCC(C(F)C(=O)[O-])C2)C=N1	REAL300004157183	1	50	0.0	-86.33	381.93	7.93	-78.40
C[NH+]1CCN(CC2=CC=CC(C(=O)N3CCC(C(F)C(=O)[O-])C3)=C2)CC1	REAL300004157189	0	52	0.0	-75.31	395.60	8.12	-67.19
C[NH+]1CCN(CC2=CC=C(C(=O)N3CCC(C(F)C(=O)[O-])C3)C=C2)CC1	REAL300004157190	0	52	0.0	-71.11	394.68	8.12	-62.99
CN1CC[NH+](CC2=CC=C(C(=O)N3CCC(C(F)C(=O)[O-])C3)C=C2)CC1	REAL300004157190	1	52	0.0	-74.16	394.15	7.99	-66.17
CC[NH+](CC)CCOC1=CC=C(C(=O)N2CCC(C(F)C(=O)[O-])C2)C=C1	REAL300004157191	0	53	0.0	-71.49	398.01	9.56	-61.93
CC(C)[NH+]1CCC(C(=O)N2CCC(C(F)C(=O)[O-])C2)CC1	REAL300004157198	0	46	0.0	-75.36	338.12	8.14	-67.22
O=C([O-])C(F)C1CCN(C(=O)C2=CC=C(C[NH+]3CCC(CO)CC3)C=C2)C1	REAL300004157296	0	54	0.0	-75.85	409.30	7.85	-68.00
C[NH+](C)CC1=CC=CC(C(=O)N2CCC(C(F)C(=O)[O-])C2)=C1	REAL300004157300	0	43	0.0	-69.75	335.89	8.66	-61.09
O=C([O-])C(F)C1CCN(C(=O)C2CCC[N@H+](CC3=CC=CC=C3)C2)C1	REAL300004157301	0	50	0.0	-72.58	386.12	10.79	-61.79
O=C([O-])C(F)C1CCN(C(=O)C2CCC[N@@H+](CC3=CC=CC=C3)C2)C1	REAL300004157301	1	50	0.0	-62.71	374.59	10.88	-51.83
CCC[N@@H+]1CCCCC1C(=O)N1CCC(C(F)C(=O)[O-])C1	REAL300004157358	0	46	0.0	-64.40	342.08	8.53	-55.87
CCC[N@H+]1CCCCC1C(=O)N1CCC(C(F)C(=O)[O-])C1	REAL300004157358	1	46	0.0	-68.47	335.57	8.30	-60.17
C[NH+](C)CC1=CC=CC=C1C(=O)N1CCC(C(F)C(=O)[O-])C1	REAL300004157360	0	43	0.0	-61.98	336.80	8.81	-53.17
CC[NH+]1CCN(CCC(=O)N2CCC(C(F)C(=O)[O-])C2)CC1	REAL300004157362	0	48	0.0	-76.86	363.49	6.40	-70.46
CCN1CC[NH+](CCC(=O)N2CCC(C(F)C(=O)[O-])C2)CC1	REAL300004157362	1	48	0.0	-67.63	363.61	6.42	-61.21
CC(C)C(C(=O)N1CCC(C(F)C(=O)[O-])C1)[NH+]1CCCCC1	REAL300004157365	0	49	0.0	-66.21	348.98	9.30	-56.91
C[NH+](C)C(C(=O)N1CCC(C(F)C(=O)[O-])C1)C1=CC=CC=C1	REAL300004157366	1	43	0.0	-60.34	332.75	8.92	-51.42
O=C([O-])C(F)C1CCN(C(=O)C2(O)CC[N@H+](CC3=CC=CC=C3)C2)C1	REAL300004157370	0	48	0.0	-64.91	375.73	7.14	-57.77
O=C([O-])C(F)C1CCN(C(=O)C2(O)CC[N@@H+](CC3=CC=CC=C3)C2)C1	REAL300004157370	1	48	0.0	-65.75	377.04	7.16	-58.59
CC(C)C1=[NH+]C=CN1CCC(=O)N1CCC(C(F)C(=O)[O-])C1	REAL300004157376	1	44	0.0	-66.66	348.92	8.83	-57.83
C[NH+](C)CC1=C(C(=O)N2CCC(C(F)C(=O)[O-])C2)OC2=CC=CC=C21	REAL300004157377	0	46	0.0	-62.03	361.14	9.55	-52.48
O=C([O-])C(F)C1CCN(C(=O)C2CCC[N@@H+]2C2CCCC2)C1	REAL300004157381	0	47	0.0	-61.99	340.01	9.34	-52.65
O=C([O-])C(F)C1CCN(C(=O)C2CCC[N@H+]2C2CCCC2)C1	REAL300004157381	1	47	0.0	-62.28	339.36	9.21	-53.07
O=C([O-])C(F)C1CCN(C(=O)C(C2=CC=CC=C2)[NH+]2CCSCC2)C1	REAL300004157405	1	48	0.0	-59.10	373.73	10.49	-48.61
CC(C)C(C(=O)N1CCC(C(F)C(=O)[O-])C1)[NH+]1CC(C)OC(C)C1	REAL300004157406	1	53	0.0	-62.32	383.22	8.10	-54.22
CC(C(=O)N1CCC(C(F)C(=O)[O-])C1)[NH+]1CCCCCC1	REAL300004157407	0	46	0.0	-63.92	327.65	7.99	-55.93
C[N@@H+]1CCC2=C(C1)C1=CC(C(=O)N3CCC(C(F)C(=O)[O-])C3)=CC=C1N2	REAL300004157437	1	48	0.0	-74.59	370.90	9.09	-65.50
C[N@H+]1CCC2=C(C1)C1=CC(C(=O)N3CCC(C(F)C(=O)[O-])C3)=CC=C1N2	REAL300004157437	1	48	0.0	-92.28	371.11	9.05	-83.23
CC[NH+](CC)CC1=CC=C(C(=O)N2CCC(C(F)C(=O)[O-])C2)O1	REAL300004157491	0	46	0.0	-67.50	361.16	8.88	-58.62
O=C([O-])C(F)C1CCN(C(=O)CCCC[NH+]2CCCC2)C1	REAL300004157492	0	46	0.0	-68.17	356.33	9.08	-59.09
CC1=CC=C(N2CCC(C(=O)N3CCC(C(F)C(=O)[O-])C3)CC2)[NH+]=C1	REAL300004157493	1	49	0.0	-75.32	377.30	8.61	-66.71
C[N@H+](CC(=O)N1CCC(C(F)C(=O)[O-])C1)CC1=CC=CC=C1	REAL300004157494	1	43	0.0	-67.28	340.90	9.31	-57.97
C[N@@H+](CC(=O)N1CCC(C(F)C(=O)[O-])C1)CC1=CC=CC=C1	REAL300004157494	1	43	0.0	-68.13	341.72	9.33	-58.80
CC(C)[NH+]1CCN(C2=CC=C(C(=O)N3CCC(C(F)C(=O)[O-])C3)C=C2)CC1	REAL300004157497	0	55	0.0	-73.12	405.14	9.07	-64.05
O=C([O-])C(F)C1CCN(C(=O)C2=CN(C3=CC=[NH+]C=C3)N=C2)C1	REAL300004157508	1	38	0.0	-81.26	317.96	6.74	-74.52
CC1C[N@H+](CC2=CC=CC=C2)CC1C(=O)N1CCC(C(F)C(=O)[O-])C1	REAL300004157541	0	50	0.0	-80.83	385.89	10.57	-70.26
CC1C[N@@H+](CC2=CC=CC=C2)CC1C(=O)N1CCC(C(F)C(=O)[O-])C1	REAL300004157541	1	50	0.0	-80.76	385.54	10.51	-70.25
C[NH+](C)CCOC1=CC=C(C=CC(=O)N2CCC(C(F)C(=O)[O-])C2)C=C1	REAL300004157559	0	51	0.0	-73.98	406.91	10.18	-63.80
C[NH+]1CCC(OCC(=O)N2CCC(C(F)C(=O)[O-])C2)CC1	REAL300004157574	0	44	0.0	-82.23	343.42	7.80	-74.43
O=C([O-])C(F)C1CCN(C(=O)C2=CC=C(C[NH+]3CCCCC3)O2)C1	REAL300004157578	0	47	0.0	-70.17	366.89	9.32	-60.85
CC(C)(C)[N@@H+]1C[C@H](C(=O)N2CCC(C(F)C(=O)[O-])C2)[C@@H](C(F)(F)F)C1	REAL300004157610	0	49	0.0	-76.99	374.29	8.70	-68.29
CC(C)(C)[N@H+]1C[C@H](C(=O)N2CCC(C(F)C(=O)[O-])C2)[C@@H](C(F)(F)F)C1	REAL300004157610	1	49	0.0	-63.06	377.60	8.84	-54.22
CCC[N@@H+]1CCCC(C(=O)N2CCC(C(F)C(=O)[O-])C2)C1	REAL300004157745	0	46	0.0	-65.28	347.69	8.60	-56.68
CCC[N@H+]1CCCC(C(=O)N2CCC(C(F)C(=O)[O-])C2)C1	REAL300004157745	1	46	0.0	-48.58	336.48	8.57	-40.01
CC(C)C[N@@H+]1CCCC1C(=O)N1CCC(C(F)C(=O)[O-])C1	REAL300004157773	0	46	0.0	-60.28	345.22	8.72	-51.56
CC(C)C[N@H+]1CCCC1C(=O)N1CCC(C(F)C(=O)[O-])C1	REAL300004157773	1	46	0.0	-61.96	336.67	8.96	-53.00
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CC[C@@H]1[C@@H](C(=O)NC(C(=O)[O-])C(O)C2=CC=NC=C2)CC[N@H+]1C	REAL300004164958	1	46	0.0	-69.28	353.17	4.65	-64.63
CC1C[N@H+](C)CC(C(=O)NC(C(=O)[O-])C(O)C2=CC=NC=C2)O1	REAL300004164968	1	44	0.0	-75.49	343.67	2.61	-72.88
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CC1=[NH+]C=CN1CC(=O)NC(C(=O)[O-])C(O)C1=CC=NC=C1	REAL300004164975	1	38	0.0	-55.03	319.92	3.38	-51.65
CC(C[NH+]1CCOCC1)C(=O)NC(C(=O)[O-])C(O)C1=CC=NC=C1	REAL300004164977	0	47	0.0	-68.63	363.86	3.19	-65.44
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CC1CC[NH+](CC(=O)NC(C(=O)[O-])C(O)C2=CC=NC=C2)CC1	REAL300004164993	0	46	0.0	-62.20	355.48	4.96	-57.24
CC[N@@H+]1CCOC(C(=O)NC(C(=O)[O-])C(O)C2=CC=NC=C2)C1	REAL300004165006	1	44	0.0	-62.93	343.67	2.77	-60.16
CC[N@H+]1CCOC(C(=O)NC(C(=O)[O-])C(O)C2=CC=NC=C2)C1	REAL300004165006	1	44	0.0	-46.12	336.35	2.61	-43.51
CN1C=CN=C1C[NH+]1CCC(C(=O)NC(C(=O)[O-])C(O)C2=CC=NC=C2)CC1	REAL300004165036	1	53	0.0	-74.21	409.04	5.24	-68.97
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C[N@@H+]1CCCC1CCC(=O)NC(C(=O)[O-])C(O)C1=CC=NC=C1	REAL300004165044	0	46	0.0	-63.70	359.75	4.34	-59.36
C[N@H+]1CCCC1CCC(=O)NC(C(=O)[O-])C(O)C1=CC=NC=C1	REAL300004165044	1	46	0.0	-69.73	354.37	4.52	-65.21
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C#CC[NH+]1CCC(C(=O)NC(C(=O)[O-])C(O)C2=CC=NC=C2)CC1	REAL300004165250	0	45	0.0	-69.78	361.29	4.67	-65.11
CC[NH+]1CCN(CCC(=O)NC(C(=O)[O-])C(O)C2=CC=NC=C2)CC1	REAL300004165252	0	51	0.0	-67.35	389.62	2.42	-64.93
CCN1CC[NH+](CCC(=O)NC(C(=O)[O-])C(O)C2=CC=NC=C2)CC1	REAL300004165252	1	51	0.0	-68.72	391.06	3.16	-65.56
CC(C)C1=[NH+]C=CN1CCC(=O)NC(C(=O)[O-])C(O)C1=CC=NC=C1	REAL300004165259	1	47	0.0	-57.30	376.89	4.95	-52.35
CC[N@H+](CC(=O)NC(C(=O)[O-])C(O)C1=CC=NC=C1)C1CC1	REAL300004165265	0	43	0.0	-50.90	338.29	3.75	-47.15
CC[N@@H+](CC(=O)NC(C(=O)[O-])C(O)C1=CC=NC=C1)C1CC1	REAL300004165265	1	43	0.0	-51.33	335.37	3.52	-47.81
CC(C(=O)NC(C(=O)[O-])C(O)C1=CC=NC=C1)[NH+]1CCCCCC1	REAL300004165292	0	49	0.0	-63.32	357.19	5.14	-58.18
C[N@@H+]1CCC2=C(C1)C1=CC(C(=O)NC(C(=O)[O-])C(O)C3=CC=NC=C3)=CC=C1N2	REAL300004165330	1	51	0.0	-83.75	405.42	6.43	-77.32
C[N@H+]1CCC2=C(C1)C1=CC(C(=O)NC(C(=O)[O-])C(O)C3=CC=NC=C3)=CC=C1N2	REAL300004165330	1	51	0.0	-83.50	405.81	6.32	-77.18
CC[NH+](CC)CC1=CC=C(C(=O)NC(C(=O)[O-])C(O)C2=CC=NC=C2)O1	REAL300004165369	0	49	0.0	-70.77	387.34	4.71	-66.06
O=C([O-])C(NC(=O)CCCC[NH+]1CCCC1)C(O)C1=CC=NC=C1	REAL300004165370	0	49	0.0	-73.67	384.01	5.73	-67.94
CC1=CC=C(N2CCC(C(=O)NC(C(=O)[O-])C(O)C3=CC=NC=C3)CC2)[NH+]=C1	REAL300004165372	1	52	0.0	-66.85	406.40	4.92	-61.93
C[N@H+](CC(=O)NC(C(=O)[O-])C(O)C1=CC=NC=C1)CC1=CC=CC=C1	REAL300004165373	1	46	0.0	-56.56	365.13	5.27	-51.29
C[N@@H+](CC(=O)NC(C(=O)[O-])C(O)C1=CC=NC=C1)CC1=CC=CC=C1	REAL300004165373	1	46	0.0	-57.79	367.20	5.36	-52.43
O=C([O-])C(NC(=O)C1=CN(C2=CC=[NH+]C=C2)N=C1)C(O)C1=CC=NC=C1	REAL300004165398	1	41	0.0	-74.22	351.66	3.29	-70.93
C[NH+](C)CC1=CC(C(=O)NC(C(=O)[O-])C(O)C2=CC=NC=C2)=NO1	REAL300004165421	1	42	0.0	-81.35	351.82	3.49	-77.86
CC1C[N@H+](CC2=CC=CC=C2)CC1C(=O)NC(C(=O)[O-])C(O)C1=CC=NC=C1	REAL300004165425	0	53	0.0	-71.34	417.00	6.88	-64.46
CC1C[N@@H+](CC2=CC=CC=C2)CC1C(=O)NC(C(=O)[O-])C(O)C1=CC=NC=C1	REAL300004165425	1	53	0.0	-77.75	415.47	7.37	-70.38
CC(C)[N@@H+]1CCCC1C(=O)NC(C(=O)[O-])C(O)C1=CC=NC=C1	REAL300004165440	0	46	0.0	-53.09	348.60	3.86	-49.23
CC(C)[N@H+]1CCCC1C(=O)NC(C(=O)[O-])C(O)C1=CC=NC=C1	REAL300004165440	1	46	0.0	-58.84	350.52	4.47	-54.37
C[NH+](C)CCOC1=CC=C(C=CC(=O)NC(C(=O)[O-])C(O)C2=CC=NC=C2)C=C1	REAL300004165448	0	54	0.0	-76.62	432.22	6.19	-70.43
C[NH+]1CCC(OCC(=O)NC(C(=O)[O-])C(O)C2=CC=NC=C2)CC1	REAL300004165461	0	47	0.0	-71.95	369.69	3.81	-68.14
O=C([O-])C(NC(=O)C1=CC=C(C[NH+]2CCCCC2)O1)C(O)C1=CC=NC=C1	REAL300004165466	0	50	0.0	-71.80	397.66	5.50	-66.30
CCC[N@@H+]1CCCC(C(=O)NC(C(=O)[O-])C(O)C2=CC=NC=C2)C1	REAL300004165619	0	49	0.0	-61.09	369.91	5.72	-55.37
CCC[N@H+]1CCCC(C(=O)NC(C(=O)[O-])C(O)C2=CC=NC=C2)C1	REAL300004165619	1	49	0.0	-60.81	376.10	4.87	-55.94
O=C([O-])C(NC(=O)C[NH+]1CCC(CO)CC1)C(O)C1=CC=NC=C1	REAL300004165645	1	47	0.0	-62.69	366.34	1.64	-61.05
CC(C)[N@@H+]1CCCC(C(=O)NC(C(=O)[O-])C(O)C2=CC=NC=C2)C1	REAL300004165829	0	49	0.0	-53.89	363.13	4.77	-49.12
CC(C)[N@H+]1CCCC(C(=O)NC(C(=O)[O-])C(O)C2=CC=NC=C2)C1	REAL300004165829	1	49	0.0	-60.05	364.81	5.44	-54.61
C[N@@H+]1CC(C(=O)NC(C(=O)[O-])C(O)C2=CC=NC=C2)C(C(F)(F)F)C1	REAL300004165830	0	43	0.0	-62.10	355.86	4.26	-57.84
C[N@H+]1CC(C(=O)NC(C(=O)[O-])C(O)C2=CC=NC=C2)C(C(F)(F)F)C1	REAL300004165830	1	43	0.0	-64.77	349.09	3.57	-61.20
CC1=C(C)[NH+]=C(CCC(=O)NC(C(=O)[O-])C(O)C2=CC=NC=C2)N1	REAL300004165854	1	44	0.0	-57.62	362.64	3.13	-54.49
C[NH+](C)CCC1=CC=CC(C(=O)NC(C(=O)[O-])C(O)C2=CC=NC=C2)=C1	REAL300004166252	0	49	0.0	-73.63	392.12	6.13	-67.50
C[NH+](C)CCOC1=CC=C(C(=O)NC(C(=O)[O-])C(O)C2=CC=NC=C2)C=C1	REAL300004166259	0	50	0.0	-77.26	398.44	5.05	-72.21
O=C([O-])C(NC(=O)CC1CC[NH+](CC2=CC=CC=C2)CC1)C(O)C1=CC=NC=C1	REAL300004166349	0	56	0.0	-66.13	432.06	7.79	-58.34
CC1C[N@H+](CC2=CC=C(C(=O)NC(C(=O)[O-])C(O)C3=CC=NC=C3)C=C2)CCO1	REAL300004166351	1	54	0.0	-87.85	418.16	6.10	-81.75
CC1C[N@@H+](CC2=CC=C(C(=O)NC(C(=O)[O-])C(O)C3=CC=NC=C3)C=C2)CCO1	REAL300004166351	1	54	0.0	-86.18	417.74	6.10	-80.08
C[NH+](C)[C@H]1C[C@H](C(=O)NC(C(=O)[O-])C(O)C2=CC=NC=C2)C1	REAL300004166379	0	43	0.0	-74.55	342.21	4.23	-70.32
C[NH+](C)[C@H]1CC[C@@H](C(=O)NC(C(=O)[O-])C(O)C2=CC=NC=C2)CC1	REAL300004166383	0	49	0.0	-66.42	363.81	4.51	-61.91
CC1=[NH+]C=C2C=CC(C(=O)NC(C(=O)[O-])C(O)C3=CC=NC=C3)=CN12	REAL300004166387	0	41	0.0	-62.32	343.95	5.14	-57.18
CC(C)C[N@@H+]1CCCC(C(=O)NC(C(=O)[O-])C(O)C2=CC=NC=C2)C1	REAL300004166440	0	52	0.0	-50.23	381.94	5.55	-44.68
CC(C)C[N@H+]1CCCC(C(=O)NC(C(=O)[O-])C(O)C2=CC=NC=C2)C1	REAL300004166440	1	52	0.0	-62.22	393.78	5.56	-56.66
CC[N@@H+]1CCCC(C(=O)NC(C(=O)[O-])C(O)C2=CC=NC=C2)C1	REAL300004166441	0	46	0.0	-62.49	354.62	4.12	-58.37
CC[N@H+]1CCCC(C(=O)NC(C(=O)[O-])C(O)C2=CC=NC=C2)C1	REAL300004166441	1	46	0.0	-67.69	354.92	4.72	-62.97
C[N@@H+]1CCCC(C(=O)NC(C(=O)[O-])C(O)C2=CC=NC=C2)C1	REAL300004166445	0	43	0.0	-61.34	330.77	4.33	-57.01
C[N@H+]1CCCC(C(=O)NC(C(=O)[O-])C(O)C2=CC=NC=C2)C1	REAL300004166445	1	43	0.0	-70.69	337.13	4.07	-66.62
C[NH+](C)CC1=CC=C(C(=O)NC(C(=O)[O-])C(O)C2=CC=NC=C2)O1	REAL300004166447	1	43	0.0	-70.64	351.97	3.40	-67.24
O=C([O-])C(NC(=O)C12CC(C1)C[N@@H+]2C1CC1)C(O)C1=CC=NC=C1	REAL300004166455	1	45	0.0	-53.02	348.72	4.28	-48.74
O=C([O-])C(NC(=O)C12CC(C1)C[N@H+]2C1CC1)C(O)C1=CC=NC=C1	REAL300004166455	1	45	0.0	-54.10	352.50	4.38	-49.72
O=C([O-])C1CCC[N@H+](CC(=O)N2CCC(OC(F)(F)F)CC2)C1	REAL300004166622	0	44	0.0	-45.69	335.44	6.53	-39.16
O=C([O-])C1CCC[N@@H+](CC(=O)N2CCC(OC(F)(F)F)CC2)C1	REAL300004166622	1	44	0.0	-48.92	342.94	7.01	-41.91
CC1=NC(CC2CCN(C(=O)C[N@@H+]3CCCC(C(=O)[O-])C3)CC2)=NO1	REAL300004166747	0	51	0.0	-50.04	385.74	7.29	-42.75
CC1=NC(CC2CCN(C(=O)C[N@H+]3CCCC(C(=O)[O-])C3)CC2)=NO1	REAL300004166747	1	51	0.0	-48.41	378.29	6.81	-41.60
CC1CC(C)(C)C2=CC=CC(NC(=O)C[N@@H+]3CCCC(C(=O)[O-])C3)=C21	REAL300004166866	0	53	0.0	-48.98	391.76	11.23	-37.75
CC1CC(C)(C)C2=CC=CC(NC(=O)C[N@H+]3CCCC(C(=O)[O-])C3)=C21	REAL300004166866	1	53	0.0	-49.39	386.34	11.25	-38.14
CC1=CC=C(NC(=O)C[N@@H+]2CCCC(C(=O)[O-])C2)C=C1Cl	REAL300004166949	0	40	0.0	-51.32	325.41	8.41	-42.91
CC1=CC=C(NC(=O)C[N@H+]2CCCC(C(=O)[O-])C2)C=C1Cl	REAL300004166949	1	40	0.0	-52.52	319.95	8.43	-44.09
CC(C1=CC=CC=C1)C1CCCN1C(=O)C[N@@H+]1CCCC(C(=O)[O-])C1	REAL300004167073	0	53	0.0	-47.72	384.39	11.64	-36.08
CC(C1=CC=CC=C1)C1CCCN1C(=O)C[N@H+]1CCCC(C(=O)[O-])C1	REAL300004167073	1	53	0.0	-44.41	379.01	11.25	-33.16
O=C([O-])[C@H]1CCCN1C(=O)C1CC[NH+](CC2=CC=CC=C2)CC1	REAL300004168008	0	47	0.0	-83.31	358.80	10.33	-72.98
CC1=NC(C[NH+]2CCC(C(=O)N3CCC[C@@H]3C(=O)[O-])CC2)=CS1	REAL300004169057	1	46	0.0	-82.72	363.97	8.46	-74.26
C[NH+](C)CCOC1=CC=C(CCC(=O)N2CCC[C@@H]2C(=O)[O-])C=C1	REAL300004169091	0	50	0.0	-86.21	392.18	10.03	-76.18
C[N@H+](CC1=CC=CC=C1)CC1=CC=CC(C(=O)N2CCC[C@@H]2C(=O)[O-])=C1	REAL300004169096	0	50	0.0	-64.88	383.28	11.78	-53.10
C[N@@H+](CC1=CC=CC=C1)CC1=CC=CC(C(=O)N2CCC[C@@H]2C(=O)[O-])=C1	REAL300004169096	1	50	0.0	-65.13	383.27	11.77	-53.36
O=C([O-])[C@H]1CCCN1C(=O)C1=CC=C(NC2=CC=[NH+]C=C2)C=C1	REAL300004169180	0	40	0.0	-64.24	318.27	7.35	-56.89
O=C([O-])[C@H]1CCCN1C(=O)C1CCC([NH+]2CCOCC2)CC1	REAL300004169197	0	48	0.0	-85.16	346.34	7.15	-78.01
CC[N@H+](CC1=CC=C(C(=O)N2CCC[C@@H]2C(=O)[O-])C=C1)C(C)C	REAL300004169209	0	49	0.0	-56.35	355.06	9.77	-46.58
CC[N@@H+](CC1=CC=C(C(=O)N2CCC[C@@H]2C(=O)[O-])C=C1)C(C)C	REAL300004169209	1	49	0.0	-85.46	350.36	9.87	-75.59
O=C([O-])[C@H]1CCCN1C(=O)C1CC[N@H+](CC2=CC=CC=C2)C1	REAL300004169223	0	44	0.0	-72.74	339.10	9.59	-63.15
O=C([O-])[C@H]1CCCN1C(=O)C1CC[N@@H+](CC2=CC=CC=C2)C1	REAL300004169223	1	44	0.0	-70.32	339.10	9.72	-60.60
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O=C([O-])[C@H]1CCCN1C(=O)CC1([NH+]2CCOCC2)CCCC1	REAL300004169242	0	48	0.0	-72.95	333.56	7.23	-65.72
O=C([O-])[C@H]1CCCN1C(=O)C1CCC[N@H+](CCC2=CC=CC=C2)C1	REAL300004169249	0	50	0.0	-74.04	382.04	11.20	-62.84
O=C([O-])[C@H]1CCCN1C(=O)C1CCC[N@@H+](CCC2=CC=CC=C2)C1	REAL300004169249	1	50	0.0	-77.99	377.34	11.04	-66.95
O=C([O-])[C@H]1CCCN1C(=O)C1=CC=C(C[NH+]2CCCC2)C=C1	REAL300004169283	0	44	0.0	-90.05	337.33	9.43	-80.62
O=C([O-])[C@H]1CCCN1C(=O)C1=CC=CC(C[NH+]2CCCCC2)=C1	REAL300004169286	0	47	0.0	-89.15	354.50	10.18	-78.97
CCN1CCC([NH+]2CCC(C(=O)N3CCC[C@@H]3C(=O)[O-])CC2)CC1	REAL300004169291	0	55	0.0	-79.42	387.81	7.74	-71.68
CC1C[NH+](CC2=CC=C(C(=O)N3CCC[C@@H]3C(=O)[O-])C=C2)CC(C)O1	REAL300004169296	1	51	0.0	-61.38	375.17	9.10	-52.28
O=C([O-])[C@H]1CCCN1C(=O)CC1C[N@H+](CC2=CC=CC=C2)CCO1	REAL300004169305	1	48	0.0	-82.62	372.37	9.81	-72.81
O=C([O-])[C@H]1CCCN1C(=O)CC1C[N@@H+](CC2=CC=CC=C2)CCO1	REAL300004169305	1	48	0.0	-84.90	371.05	10.01	-74.89
CC1=C(C(=O)N2CCC[C@@H]2C(=O)[O-])C=NN1C1=CC=[NH+]C=C1	REAL300004169318	1	38	0.0	-86.90	308.37	6.76	-80.14
O=C([O-])[C@H]1CCCN1C(=O)C1=CC=C(C[NH+]2CCCCC2)C=C1	REAL300004169321	0	47	0.0	-89.94	354.48	10.19	-79.75
O=C([O-])[C@H]1CCCN1C(=O)C1C[N@H+](CC2=CC=CC=C2)CCO1	REAL300004169332	1	45	0.0	-65.34	340.60	8.88	-56.46
O=C([O-])[C@H]1CCCN1C(=O)C1C[N@@H+](CC2=CC=CC=C2)CCO1	REAL300004169332	1	45	0.0	-79.09	339.25	9.16	-69.93
CC(C(=O)N1CCC[C@@H]1C(=O)[O-])[NH+]1CCC(CC2=CC=CC=C2)CC1	REAL300004169340	0	53	0.0	-65.41	394.89	11.70	-53.71
COCCOCC[N@H+](C)CCC(=O)N1CCC[C@@H]1C(=O)[O-]	REAL300004169357	0	47	0.0	-71.65	366.22	5.89	-65.76
COCCOCC[N@@H+](C)CCC(=O)N1CCC[C@@H]1C(=O)[O-]	REAL300004169357	1	47	0.0	-75.03	366.27	5.92	-69.11
O=C([O-])[C@H]1CCCN1C(=O)CCC[NH+]1CCN(C2=CC=CC=C2)CC1	REAL300004169363	0	52	0.0	-78.83	391.03	9.55	-69.28
CC(C)[NH+]1CCN(CCCC(=O)N2CCC[C@@H]2C(=O)[O-])CC1	REAL300004169379	0	51	0.0	-77.50	369.83	6.89	-70.61
CC(C)N1CC[NH+](CCCC(=O)N2CCC[C@@H]2C(=O)[O-])CC1	REAL300004169379	1	51	0.0	-74.75	370.09	7.19	-67.56
CC1=CC=CC(N2CC[NH+](CCC(=O)N3CCC[C@@H]3C(=O)[O-])CC2)=C1	REAL300004169383	0	52	0.0	-75.45	392.29	9.28	-66.17
O=C([O-])[C@H]1CCCN1C(=O)CC[NH+]1CCN(C2=CC=CC=C2)CC1	REAL300004169384	0	49	0.0	-75.74	370.41	8.58	-67.16
O=C([O-])[C@H]1CCCN1C(=O)C1CCC[N@H+](CC2=CC=CN=C2)C1	REAL300004169387	0	46	0.0	-71.78	343.10	8.56	-63.22
O=C([O-])[C@H]1CCCN1C(=O)C1CCC[N@@H+](CC2=CC=CN=C2)C1	REAL300004169387	1	46	0.0	-75.10	349.69	8.31	-66.79
CC(C(=O)N1CCC[C@@H]1C(=O)[O-])[N@@H+]1CCC2=CC=CC=C2C1	REAL300004169390	1	44	0.0	-64.09	335.14	9.57	-54.52
CC(C(=O)N1CCC[C@@H]1C(=O)[O-])[N@H+]1CCC2=CC=CC=C2C1	REAL300004169390	1	44	0.0	-64.23	329.23	9.47	-54.76
O=C([O-])[C@H]1CCCN1C(=O)CC1CC[N@H+](CC2=CC=CC=C2)C1	REAL300004169404	0	47	0.0	-79.89	364.16	10.51	-69.38
O=C([O-])[C@H]1CCCN1C(=O)CC1CC[N@@H+](CC2=CC=CC=C2)C1	REAL300004169404	1	47	0.0	-80.27	362.98	10.50	-69.77
O=C([O-])[C@H]1CCCN1C(=O)C1CCC[N@H+](CC2=CC=CC(F)=C2)C1	REAL300004169413	0	47	0.0	-73.79	365.69	10.42	-63.37
O=C([O-])[C@H]1CCCN1C(=O)C1CCC[N@@H+](CC2=CC=CC(F)=C2)C1	REAL300004169413	1	47	0.0	-63.21	356.13	10.58	-52.63
O=C([O-])[C@H]1CCCN1C(=O)CC[NH+]1CCN(C2=CC=CC=N2)CC1	REAL300004169415	0	48	0.0	-74.67	367.26	8.17	-66.50
C[NH+]1CCN(CC2=CC=CC(C(=O)N3CCC[C@@H]3C(=O)[O-])=C2)CC1	REAL300004169438	0	49	0.0	-57.75	370.84	7.65	-50.10
C[NH+]1CCN(CC2=CC=C(C(=O)N3CCC[C@@H]3C(=O)[O-])C=C2)CC1	REAL300004169439	0	49	0.0	-65.01	364.84	7.60	-57.41
CN1CC[NH+](CC2=CC=C(C(=O)N3CCC[C@@H]3C(=O)[O-])C=C2)CC1	REAL300004169439	1	49	0.0	-60.82	364.70	7.48	-53.34
CC[NH+](CC)CCOC1=CC=C(C(=O)N2CCC[C@@H]2C(=O)[O-])C=C1	REAL300004169440	0	50	0.0	-61.33	367.62	9.04	-52.29
O=C([O-])[C@H]1CCCN1C(=O)C1=CC=C(C[NH+]2CCC(CO)CC2)C=C1	REAL300004169462	0	51	0.0	-93.32	386.20	7.49	-85.83
O=C([O-])[C@H]1CCCN1C(=O)C1CCC[N@H+](CC2=CC=CC=C2)C1	REAL300004169464	0	47	0.0	-65.55	348.22	10.32	-55.23
O=C([O-])[C@H]1CCCN1C(=O)C1CCC[N@@H+](CC2=CC=CC=C2)C1	REAL300004169464	1	47	0.0	-71.63	354.82	10.17	-61.46
C[N@@H+]1CCC2=C(C1)C1=CC(C(=O)N3CCC[C@@H]3C(=O)[O-])=CC=C1N2	REAL300004169528	1	45	0.0	-93.23	347.68	8.74	-84.49
C[N@H+]1CCC2=C(C1)C1=CC(C(=O)N3CCC[C@@H]3C(=O)[O-])=CC=C1N2	REAL300004169528	1	45	0.0	-94.13	347.69	8.73	-85.40
CC1=CC=C(N2CCC(C(=O)N3CCC[C@@H]3C(=O)[O-])CC2)[NH+]=C1	REAL300004169558	1	46	0.0	-78.48	352.09	8.05	-70.43
CC(C)[NH+]1CCN(C2=CC=C(C(=O)N3CCC[C@@H]3C(=O)[O-])C=C2)CC1	REAL300004169561	0	52	0.0	-89.70	380.93	8.70	-81.00
CC1C[N@H+](CC2=CC=CC=C2)CC1C(=O)N1CCC[C@@H]1C(=O)[O-]	REAL300004169582	0	47	0.0	-81.99	358.64	10.17	-71.82
CC1C[N@@H+](CC2=CC=CC=C2)CC1C(=O)N1CCC[C@@H]1C(=O)[O-]	REAL300004169582	1	47	0.0	-74.33	359.47	10.31	-64.02
C[NH+](C)CCOC1=CC=C(C=CC(=O)N2CCC[C@@H]2C(=O)[O-])C=C1	REAL300004169595	0	48	0.0	-91.19	379.58	9.73	-81.46
O=C([O-])[C@H]1CCCN1C(=O)C1=CC=C(C[NH+]2CCCCC2)O1	REAL300004169604	0	44	0.0	-86.58	340.09	8.90	-77.68
C[NH+](C)CCOC1=CC=C(C(=O)N2CCC[C@@H]2C(=O)[O-])C=C1	REAL300004169981	0	44	0.0	-63.38	336.26	7.97	-55.41
O=C([O-])[C@H]1CCCN1C(=O)CC1CC[NH+](CC2=CC=CC=C2)CC1	REAL300004170020	0	50	0.0	-76.32	376.43	11.32	-65.00
CC1C[N@H+](CC2=CC=C(C(=O)N3CCC[C@@H]3C(=O)[O-])C=C2)CCO1	REAL300004170022	1	48	0.0	-92.03	360.30	8.50	-83.53
CC1C[N@@H+](CC2=CC=C(C(=O)N3CCC[C@@H]3C(=O)[O-])C=C2)CCO1	REAL300004170022	1	48	0.0	-61.59	354.00	8.36	-53.23
CC(C)OC1(CNC(=O)C[N@@H+]2CCCC(C(=O)[O-])C2)CCOC1	REAL300004170136	0	51	0.0	-46.85	375.21	5.10	-41.75
CC(C)OC1(CNC(=O)C[N@H+]2CCCC(C(=O)[O-])C2)CCOC1	REAL300004170136	1	51	0.0	-45.82	369.79	5.02	-40.80
CCCCN(CC1=C(C)OC(C)=C1C)C(=O)C[N@@H+]1CCCC(C(=O)[O-])C1	REAL300004170246	0	58	0.0	-45.81	416.82	11.26	-34.55
CCCCN(CC1=C(C)OC(C)=C1C)C(=O)C[N@H+]1CCCC(C(=O)[O-])C1	REAL300004170246	1	58	0.0	-46.12	426.07	12.05	-34.07
CC1(C)C(C2=CC=C(Cl)C=C2)CCN1C(=O)C[N@@H+]1CCCC(C(=O)[O-])C1	REAL300004170397	0	53	0.0	-48.93	402.36	11.79	-37.14
CC1(C)C(C2=CC=C(Cl)C=C2)CCN1C(=O)C[N@H+]1CCCC(C(=O)[O-])C1	REAL300004170397	1	53	0.0	-50.09	396.79	11.82	-38.27
O=C(C[N@H+]1CCCC(C(=O)[O-])C1)NC(C1CCCC1)C1CCCC1	REAL300004170508	0	56	0.0	-47.59	395.04	10.53	-37.06
O=C(C[N@@H+]1CCCC(C(=O)[O-])C1)NC(C1CCCC1)C1CCCC1	REAL300004170508	1	56	0.0	-46.55	395.59	10.87	-35.68
CC(C)(C)C1=CC=C(NC(=O)C[N@@H+]2CCCC(C(=O)[O-])C2)N=C1	REAL300004170649	1	48	0.0	-50.77	362.74	9.27	-41.50
CC(C)(C)C1=CC=C(NC(=O)C[N@H+]2CCCC(C(=O)[O-])C2)N=C1	REAL300004170649	1	48	0.0	-51.63	363.93	9.30	-42.33
CN(C(=O)C[N@@H+]1CCCC(C(=O)[O-])C1)C1=CC=C(Br)C=C1	REAL300004170769	0	40	0.0	-46.46	327.15	9.18	-37.28
CN(C(=O)C[N@H+]1CCCC(C(=O)[O-])C1)C1=CC=C(Br)C=C1	REAL300004170769	1	40	0.0	-50.23	327.97	9.64	-40.59
O=C([O-])C1CCC[N@H+](CC(=O)NCCC2OCCC3=CC=CC=C32)C1	REAL300004170900	0	51	0.0	-50.57	387.22	8.28	-42.29
O=C([O-])C1CCC[N@@H+](CC(=O)NCCC2OCCC3=CC=CC=C32)C1	REAL300004170900	1	51	0.0	-49.71	381.04	8.27	-41.44
CN(CC1=CC=C(C(=O)[O-])O1)C(=O)C1CC[NH+](CC2=CC=CC=C2)CC1	REAL300004172274	0	50	0.0	-84.46	393.43	11.22	-73.24
CN(CC1=CC=C(C(=O)[O-])O1)C(=O)C1CCC[N@@H+]1CC1=CC=CC=C1	REAL300004173044	0	47	0.0	-69.00	372.94	10.28	-58.72
CN(CC1=CC=C(C(=O)[O-])O1)C(=O)C1CCC[N@H+]1CC1=CC=CC=C1	REAL300004173044	1	47	0.0	-71.92	375.87	10.64	-61.28
CN(CC1=CC=C(C(=O)[O-])O1)C(=O)C1CC[NH+](C2CC2)CC1	REAL300004173968	0	44	0.0	-70.99	341.93	8.87	-62.12
CC1=[NH+]C=C2CCC(C(=O)N(C)CC3=CC=C(C(=O)[O-])O3)CN12	REAL300004173996	1	42	0.0	-72.31	338.99	8.63	-63.68
CN(CC1=CC=C(C(=O)[O-])O1)C(=O)C(C[NH+]1CCCC1)C1=CC=CC=C1	REAL300004173997	0	50	0.0	-73.35	384.49	10.66	-62.69
CC1=NC(C[NH+]2CCC(C(=O)N(C)CC3=CC=C(C(=O)[O-])O3)CC2)=CS1	REAL300004174073	1	49	0.0	-85.48	399.63	8.92	-76.56
CC(C(=O)N(C)CC1=CC=C(C(=O)[O-])O1)N1CC[NH+](C)CC1	REAL300004174074	1	45	0.0	-74.93	350.38	6.03	-68.90
CN(CC1=CC=C(C(=O)[O-])O1)C(=O)CCC1=CC=C(OCC[NH+](C)C)C=C1	REAL300004174158	0	53	0.0	-87.43	430.17	10.98	-76.45
CN(CC1=CC=C(C(=O)[O-])O1)C(=O)C1=CC(C[N@H+](C)CC2=CC=CC=C2)=CC=C1	REAL300004174170	0	53	0.0	-83.52	427.81	12.92	-70.60
CN(CC1=CC=C(C(=O)[O-])O1)C(=O)C1=CC(C[N@@H+](C)CC2=CC=CC=C2)=CC=C1	REAL300004174170	1	53	0.0	-81.18	428.89	12.92	-68.26
CN(CC1=CC=C(C(=O)[O-])O1)C(=O)C1(C)CC[NH+](CC2=CC=CC=C2)CC1	REAL300004174172	0	53	0.0	-77.78	400.66	11.32	-66.46
CN(CC1=CC=C(C(=O)[O-])O1)C(=O)C1(C[NH+](C)C)CCCCC1	REAL300004174257	0	49	0.0	-64.66	346.63	9.20	-55.46
CN(CC1=CC=C(C(=O)[O-])O1)C(=O)CC[N@H+](C)C1CCCCC1	REAL300004174261	0	49	0.0	-78.23	374.52	9.82	-68.41
CN(CC1=CC=C(C(=O)[O-])O1)C(=O)CC[N@@H+](C)C1CCCCC1	REAL300004174261	1	49	0.0	-72.25	374.52	9.82	-62.43
CN(CC1=CC=C(C(=O)[O-])O1)C(=O)C1CCCC[N@@H+]1CC1=CC=C(F)C=C1	REAL300004174284	1	50	0.0	-71.52	387.60	10.91	-60.61
CN(CC1=CC=C(C(=O)[O-])O1)C(=O)C1CCCC[N@H+]1CC1=CC=C(F)C=C1	REAL300004174284	1	50	0.0	-72.86	398.20	11.31	-61.55
CN(CC1=CC=C(C(=O)[O-])O1)C(=O)C1CCC[N@@H+]1CC1=CC=C(F)C=C1	REAL300004174285	1	47	0.0	-78.62	384.13	10.74	-67.88
CN(CC1=CC=C(C(=O)[O-])O1)C(=O)C1CCC[N@H+]1CC1=CC=C(F)C=C1	REAL300004174285	1	47	0.0	-78.86	378.87	10.35	-68.51
CN(CC1=CC=C(C(=O)[O-])O1)C(=O)C1=CC=C(NC2=CC=[NH+]C=C2)C=C1	REAL300004174342	0	43	0.0	-85.12	361.92	8.44	-76.68
CN(CC1=CC=C(C(=O)[O-])O1)C(=O)C1=C(C2=CC=CC=C2)N(CC[NH+](C)C)N=C1	REAL300004174347	0	53	0.0	-79.38	424.05	10.58	-68.80
CN(CC1=CC=C(C(=O)[O-])O1)C(=O)C1CCCC[N@@H+]1C1CCCC1	REAL300004174372	0	50	0.0	-67.35	366.07	9.86	-57.49
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O=C([O-])[C@@H]1CC[C@@H]1NC(=O)CC1C[N@H+](CC2=CC=CC=C2)CCO1	REAL300004179385	1	48	0.0	-62.14	363.74	8.53	-53.61
O=C([O-])[C@@H]1CC[C@@H]1NC(=O)CC1C[N@@H+](CC2=CC=CC=C2)CCO1	REAL300004179385	1	48	0.0	-71.95	367.70	9.15	-62.80
O=C([O-])[C@@H]1CC[C@@H]1NC(=O)C1CCCC[N@@H+]1CC1=CC=CC=C1	REAL300004179400	0	47	0.0	-43.03	358.28	9.57	-33.46
O=C([O-])[C@@H]1CC[C@@H]1NC(=O)C1CCCC[N@H+]1CC1=CC=CC=C1	REAL300004179400	1	47	0.0	-48.95	359.19	9.46	-39.49
CC1=C(C(=O)N[C@H]2CC[C@H]2C(=O)[O-])C=NN1C1=CC=[NH+]C=C1	REAL300004179401	1	38	0.0	-76.53	315.72	6.53	-70.00
O=C([O-])[C@@H]1CC[C@@H]1NC(=O)C1=CC=C(C[NH+]2CCCCC2)C=C1	REAL300004179408	0	47	0.0	-68.60	359.55	9.93	-58.67
C[C@]1(C2=CC=CC=C2)C[N@H+](CC2=CC=CC=C2)C[C@@H]1C(=O)N[C@H]1CC[C@H]1C(=O)[O-]	REAL300004179418	0	57	0.0	-68.18	432.61	12.65	-55.53
C[C@]1(C2=CC=CC=C2)C[N@@H+](CC2=CC=CC=C2)C[C@@H]1C(=O)N[C@H]1CC[C@H]1C(=O)[O-]	REAL300004179418	1	57	0.0	-65.24	431.36	12.71	-52.53
O=C([O-])[C@@H]1CC[C@@H]1NC(=O)C1C[N@H+](CC2=CC=CC=C2)CCO1	REAL300004179423	1	45	0.0	-58.67	346.77	8.44	-50.23
O=C([O-])[C@@H]1CC[C@@H]1NC(=O)C1C[N@@H+](CC2=CC=CC=C2)CCO1	REAL300004179423	1	45	0.0	-71.66	354.29	8.67	-62.99
CC1CCCC[N@@H+]1CCOC1=CC=CC=C1C(=O)N[C@H]1CC[C@H]1C(=O)[O-]	REAL300004179427	0	54	0.0	-62.04	404.31	11.47	-50.57
CC1CCCC[N@H+]1CCOC1=CC=CC=C1C(=O)N[C@H]1CC[C@H]1C(=O)[O-]	REAL300004179427	1	54	0.0	-60.02	396.84	11.21	-48.81
CC(C(=O)N[C@H]1CC[C@H]1C(=O)[O-])[NH+]1CCC(CC2=CC=CC=C2)CC1	REAL300004179435	0	53	0.0	-48.64	398.13	11.12	-37.52
COCCOCC[N@H+](C)CCC(=O)N[C@H]1CC[C@H]1C(=O)[O-]	REAL300004179456	0	47	0.0	-57.12	368.71	4.93	-52.19
COCCOCC[N@@H+](C)CCC(=O)N[C@H]1CC[C@H]1C(=O)[O-]	REAL300004179456	1	47	0.0	-55.78	367.95	5.12	-50.66
O=C([O-])[C@@H]1CC[C@@H]1NC(=O)CCC[NH+]1CCN(C2=CC=CC=C2)CC1	REAL300004179465	0	52	0.0	-63.35	394.84	8.46	-54.89
O=C([O-])[C@@H]1CC[C@@H]1NC(=O)C1CCCC[N@@H+]1CC1=CC=NC=C1	REAL300004179466	1	46	0.0	-54.31	344.81	7.55	-46.76
O=C([O-])[C@@H]1CC[C@@H]1NC(=O)C1CCCC[N@H+]1CC1=CC=NC=C1	REAL300004179466	1	46	0.0	-48.66	343.94	7.77	-40.89
O=C([O-])[C@@H]1CC[C@@H]1NC(=O)C1CCCC[N@@H+]1CC1=CC=CN=C1	REAL300004179467	1	46	0.0	-51.39	343.98	7.80	-43.59
O=C([O-])[C@@H]1CC[C@@H]1NC(=O)C1CCCC[N@H+]1CC1=CC=CN=C1	REAL300004179467	1	46	0.0	-59.24	353.63	8.04	-51.20
CC(C)[NH+]1CCN(CCCC(=O)N[C@H]2CC[C@H]2C(=O)[O-])CC1	REAL300004179485	0	51	0.0	-67.05	375.85	6.49	-60.56
CC(C)N1CC[NH+](CCCC(=O)N[C@H]2CC[C@H]2C(=O)[O-])CC1	REAL300004179485	1	51	0.0	-59.35	373.89	6.09	-53.26
CC1=CC=CC(N2CC[NH+](CCC(=O)N[C@H]3CC[C@H]3C(=O)[O-])CC2)=C1	REAL300004179489	0	52	0.0	-61.72	394.37	8.66	-53.06
O=C([O-])[C@@H]1CC[C@@H]1NC(=O)CC[NH+]1CCN(C2=CC=CC=C2)CC1	REAL300004179490	0	49	0.0	-59.37	373.34	7.65	-51.72
O=C([O-])[C@@H]1CC[C@@H]1NC(=O)C1CCC[N@H+](CC2=CC=CN=C2)C1	REAL300004179493	0	46	0.0	-58.80	349.57	8.21	-50.59
O=C([O-])[C@@H]1CC[C@@H]1NC(=O)C1CCC[N@@H+](CC2=CC=CN=C2)C1	REAL300004179493	1	46	0.0	-62.39	356.16	8.07	-54.32
CC(C(=O)N[C@H]1CC[C@H]1C(=O)[O-])[N@@H+]1CCC2=CC=CC=C2C1	REAL300004179496	1	44	0.0	-49.74	335.55	8.87	-40.87
CC(C(=O)N[C@H]1CC[C@H]1C(=O)[O-])[N@H+]1CCC2=CC=CC=C2C1	REAL300004179496	1	44	0.0	-48.21	338.21	9.05	-39.16
O=C([O-])[C@@H]1CC[C@@H]1NC(=O)CC1CC[N@H+](CC2=CC=CC=C2)C1	REAL300004179519	0	47	0.0	-66.31	365.23	9.89	-56.42
O=C([O-])[C@@H]1CC[C@@H]1NC(=O)CC1CC[N@@H+](CC2=CC=CC=C2)C1	REAL300004179519	1	47	0.0	-62.70	365.91	9.56	-53.14
O=C([O-])[C@@H]1CC[C@@H]1NC(=O)C1CCC[N@H+](CC2=CC=CC(F)=C2)C1	REAL300004179533	0	47	0.0	-58.95	361.11	10.04	-48.91
O=C([O-])[C@@H]1CC[C@@H]1NC(=O)C1CCC[N@@H+](CC2=CC=CC(F)=C2)C1	REAL300004179533	1	47	0.0	-59.91	367.63	9.91	-50.00
O=C([O-])[C@@H]1CC[C@@H]1NC(=O)C1CCC[N@@H+]1CC1=CC=CC=N1	REAL300004179534	1	43	0.0	-44.75	341.48	7.39	-37.36
O=C([O-])[C@@H]1CC[C@@H]1NC(=O)C1CCC[N@H+]1CC1=CC=CC=N1	REAL300004179534	1	43	0.0	-49.04	332.79	6.91	-42.13
O=C([O-])[C@@H]1CC[C@@H]1NC(=O)CC[NH+]1CCN(C2=CC=CC=N2)CC1	REAL300004179536	0	48	0.0	-60.57	370.71	7.40	-53.17
CN1C=CN=C1C[NH+]1CCC(C(=O)N[C@H]2CC[C@H]2C(=O)[O-])CC1	REAL300004179555	1	47	0.0	-65.02	362.53	8.04	-56.98
O=C([O-])[C@@H]1CC[C@@H]1NC(=O)C1C[N@H+](CC2=CC=CC=C2)CC12CCOC2	REAL300004179568	0	52	0.0	-62.76	389.39	8.80	-53.96
O=C([O-])[C@@H]1CC[C@@H]1NC(=O)C1C[N@@H+](CC2=CC=CC=C2)CC12CCOC2	REAL300004179568	1	52	0.0	-62.70	386.76	9.48	-53.22
CC(C)[N@@H+]1CCC(C(=O)N[C@H]2CC[C@H]2C(=O)[O-])C(C2=CN(C)N=C2)C1	REAL300004179570	0	53	0.0	-65.81	390.96	8.08	-57.73
CC(C)[N@H+]1CCC(C(=O)N[C@H]2CC[C@H]2C(=O)[O-])C(C2=CN(C)N=C2)C1	REAL300004179570	1	53	0.0	-61.25	382.42	7.57	-53.68
CN1C=C(C2C[N@H+](C)CCC2C(=O)N[C@H]2CC[C@H]2C(=O)[O-])C=N1	REAL300004179571	0	47	0.0	-55.61	348.50	6.47	-49.14
CN1C=C(C2C[N@@H+](C)CCC2C(=O)N[C@H]2CC[C@H]2C(=O)[O-])C=N1	REAL300004179571	1	47	0.0	-70.87	347.62	6.56	-64.31
C[NH+]1CCN(CC2=CC=CC(C(=O)N[C@H]3CC[C@H]3C(=O)[O-])=C2)CC1	REAL300004179574	0	49	0.0	-69.40	376.65	7.50	-61.90
C[NH+]1CCN(CC2=CC=C(C(=O)N[C@H]3CC[C@H]3C(=O)[O-])C=C2)CC1	REAL300004179575	0	49	0.0	-80.23	376.88	7.58	-72.65
CN1CC[NH+](CC2=CC=C(C(=O)N[C@H]3CC[C@H]3C(=O)[O-])C=C2)CC1	REAL300004179575	1	49	0.0	-68.39	375.97	7.32	-61.07
CC[NH+](CC)CCOC1=CC=C(C(=O)N[C@H]2CC[C@H]2C(=O)[O-])C=C1	REAL300004179576	0	50	0.0	-65.99	382.78	9.16	-56.83
O=C([O-])[C@@H]1CC[C@@H]1NC(=O)C1=CC=C(C[NH+]2CCC(CO)CC2)C=C1	REAL300004179610	0	51	0.0	-72.13	391.23	7.23	-64.90
O=C([O-])[C@@H]1CC[C@@H]1NC(=O)C1CCC[N@H+](CC2=CC=CC=C2)C1	REAL300004179612	0	47	0.0	-53.78	354.65	9.97	-43.81
O=C([O-])[C@@H]1CC[C@@H]1NC(=O)C1CCC[N@@H+](CC2=CC=CC=C2)C1	REAL300004179612	1	47	0.0	-57.89	361.24	9.84	-48.05
O=C([O-])[C@@H]1CC[C@@H]1NC(=O)C1(O)CC[N@H+](CC2=CC=CC=C2)C1	REAL300004179655	0	45	0.0	-55.55	353.56	5.74	-49.81
O=C([O-])[C@@H]1CC[C@@H]1NC(=O)C1(O)CC[N@@H+](CC2=CC=CC=C2)C1	REAL300004179655	1	45	0.0	-55.79	353.44	6.10	-49.69
C[NH+](C)CC1=C(C(=O)N[C@H]2CC[C@H]2C(=O)[O-])OC2=CC=CC=C21	REAL300004179658	0	43	0.0	-58.35	345.10	8.43	-49.92
CC[NH+](CC)C(C(=O)N[C@H]1CC[C@H]1C(=O)[O-])C1=CC=CC(C(F)(F)F)=C1	REAL300004179660	0	49	0.0	-44.41	372.00	9.94	-34.47
CC(C)C(C(=O)N[C@H]1CC[C@H]1C(=O)[O-])[NH+]1CC(C)OC(C)C1	REAL300004179683	1	50	0.0	-51.45	360.73	7.07	-44.38
C[N@@H+]1CCC2=C(C1)C1=CC(C(=O)N[C@H]3CC[C@H]3C(=O)[O-])=CC=C1N2	REAL300004179701	1	45	0.0	-74.60	353.00	8.44	-66.16
C[N@H+]1CCC2=C(C1)C1=CC(C(=O)N[C@H]3CC[C@H]3C(=O)[O-])=CC=C1N2	REAL300004179701	1	45	0.0	-74.88	352.99	8.43	-66.45
CC1=CC=C(N2CCC(C(=O)N[C@H]3CC[C@H]3C(=O)[O-])CC2)[NH+]=C1	REAL300004179741	1	46	0.0	-66.29	354.17	7.73	-58.56
CC(C)[NH+]1CCN(C2=CC=C(C(=O)N[C@H]3CC[C@H]3C(=O)[O-])C=C2)CC1	REAL300004179744	0	52	0.0	-69.95	381.97	8.14	-61.81
CC1C[N@H+](CC2=CC=CC=C2)CC1C(=O)N[C@H]1CC[C@H]1C(=O)[O-]	REAL300004179772	0	47	0.0	-54.19	365.63	9.61	-44.58
CC1C[N@@H+](CC2=CC=CC=C2)CC1C(=O)N[C@H]1CC[C@H]1C(=O)[O-]	REAL300004179772	1	47	0.0	-63.17	361.93	9.71	-53.46
C[NH+](C)CCOC1=CC=C(C=CC(=O)N[C@H]2CC[C@H]2C(=O)[O-])C=C1	REAL300004179785	0	48	0.0	-78.92	382.62	9.14	-69.78
O=C([O-])[C@@H]1CC[C@@H]1NC(=O)C1=CC=C(C[NH+]2CCCCC2)O1	REAL300004179797	0	44	0.0	-70.91	345.24	8.23	-62.68
CC(C)(C)[N@@H+]1C[C@H](C(=O)N[C@H]2CC[C@H]2C(=O)[O-])[C@@H](C(F)(F)F)C1	REAL300004179815	0	46	0.0	-58.21	354.57	7.49	-50.72
CC(C)(C)[N@H+]1C[C@H](C(=O)N[C@H]2CC[C@H]2C(=O)[O-])[C@@H](C(F)(F)F)C1	REAL300004179815	1	46	0.0	-55.47	352.46	7.82	-47.65
O=C([O-])[C@@H]1CC[C@@H]1NC(=O)[C@]12CC[C@H]1C[N@H+](CC1=CC=CC=C1)C2	REAL300004179959	0	48	0.0	-60.34	368.85	10.07	-50.27
O=C([O-])[C@@H]1CC[C@@H]1NC(=O)[C@]12CC[C@H]1C[N@@H+](CC1=CC=CC=C1)C2	REAL300004179959	1	48	0.0	-62.04	370.11	9.85	-52.19
O=C([O-])[C@@H]1CC[C@@H]1NC(=O)C1CCCC[N@@H+]1CC1=CC=CC(F)=C1	REAL300004179985	1	47	0.0	-43.43	364.97	9.78	-33.65
O=C([O-])[C@@H]1CC[C@@H]1NC(=O)C1CCCC[N@H+]1CC1=CC=CC(F)=C1	REAL300004179985	1	47	0.0	-47.35	355.79	9.70	-37.65
C[NH+](C)CCOC1=CC=C(C(=O)N[C@H]2CC[C@H]2C(=O)[O-])C=C1	REAL300004180301	0	44	0.0	-68.01	347.68	7.80	-60.21
O=C([O-])[C@@H]1CC[C@@H]1NC(=O)CC1CC[NH+](CC2=CC=CC=C2)CC1	REAL300004180345	0	50	0.0	-62.64	379.44	10.46	-52.18
CC1C[N@H+](CC2=CC=C(C(=O)N[C@H]3CC[C@H]3C(=O)[O-])C=C2)CCO1	REAL300004180347	1	48	0.0	-69.94	372.02	8.22	-61.72
CC1C[N@@H+](CC2=CC=C(C(=O)N[C@H]3CC[C@H]3C(=O)[O-])C=C2)CCO1	REAL300004180347	1	48	0.0	-78.27	372.42	8.35	-69.92
CC(C)(C)[N@@H+]1CC[C@H](C(=O)N[C@H]2CC[C@H]2C(=O)[O-])[C@@H](C2=CC=C(F)C=C2F)C1	REAL300004180385	0	56	0.0	-69.03	416.14	11.12	-57.91
CC(C)(C)[N@H+]1CC[C@H](C(=O)N[C@H]2CC[C@H]2C(=O)[O-])[C@@H](C2=CC=C(F)C=C2F)C1	REAL300004180385	1	56	0.0	-69.03	416.14	11.12	-57.91
CCCC(NC(=O)C1CC[NH+](CC2=CC=CC=C2)CC1)C(=O)[O-]	REAL300004181539	0	49	0.0	-74.15	378.73	9.82	-64.33
CCCC(NC(=O)C1CCC[N@@H+]1CC1=CC=CC=C1)C(=O)[O-]	REAL300004182251	0	46	0.0	-60.71	363.00	9.31	-51.40
CCCC(NC(=O)C1CCC[N@H+]1CC1=CC=CC=C1)C(=O)[O-]	REAL300004182251	1	46	0.0	-51.17	353.19	8.76	-42.41
CCCC(NC(=O)C(C[NH+]1CCCC1)C1=CC=CC=C1)C(=O)[O-]	REAL300004182908	0	49	0.0	-64.57	381.67	9.81	-54.76
CCCC(NC(=O)C1CC[NH+](CC2=CSC(C)=N2)CC1)C(=O)[O-]	REAL300004182951	1	48	0.0	-73.96	386.46	7.64	-66.32
CCCC(NC(=O)CCC1=CC=C(OCC[NH+](C)C)C=C1)C(=O)[O-]	REAL300004182994	0	52	0.0	-77.83	411.99	9.41	-68.42
CCCC(NC(=O)C1=CC=CC(C[N@H+](C)CC2=CC=CC=C2)=C1)C(=O)[O-]	REAL300004183002	0	52	0.0	-77.80	412.54	11.79	-66.01
CCCC(NC(=O)C1=CC=CC(C[N@@H+](C)CC2=CC=CC=C2)=C1)C(=O)[O-]	REAL300004183002	1	52	0.0	-77.37	411.96	11.77	-65.60
CCCC(NC(=O)C1(C)CC[NH+](CC2=CC=CC=C2)CC1)C(=O)[O-]	REAL300004183003	0	52	0.0	-54.07	389.57	10.29	-43.78
CCCC(NC(=O)C1(C(F)(F)F)CC[N@H+](CC2=CC=CC=C2)C1)C(=O)[O-]	REAL300004183038	0	49	0.0	-65.06	392.91	10.23	-54.83
CCCC(NC(=O)C1(C(F)(F)F)CC[N@@H+](CC2=CC=CC=C2)C1)C(=O)[O-]	REAL300004183038	1	49	0.0	-55.57	393.39	10.23	-45.34
CCCC(NC(=O)C1CCCC[N@@H+]1CC1=CC=C(F)C=C1)C(=O)[O-]	REAL300004183074	1	49	0.0	-63.18	382.94	9.87	-53.31
CCCC(NC(=O)C1CCCC[N@H+]1CC1=CC=C(F)C=C1)C(=O)[O-]	REAL300004183074	1	49	0.0	-55.88	382.97	9.85	-46.03
CCCC(NC(=O)C1CCC[N@@H+]1CC1=CC=C(F)C=C1)C(=O)[O-]	REAL300004183075	1	46	0.0	-61.70	369.62	9.42	-52.28
CCCC(NC(=O)C1CCC[N@H+]1CC1=CC=C(F)C=C1)C(=O)[O-]	REAL300004183075	1	46	0.0	-61.96	362.05	8.85	-53.11
CCCC(NC(=O)C1=CC=C(NC2=CC=[NH+]C=C2)C=C1)C(=O)[O-]	REAL300004183115	0	42	0.0	-77.95	346.25	7.33	-70.62
CCCC(NC(=O)C1=C(C2=CC=CC=C2)N(CC[NH+](C)C)N=C1)C(=O)[O-]	REAL300004183120	0	52	0.0	-81.07	411.21	9.39	-71.68
CCCC(NC(=O)C1CCC([NH+]2CCOCC2)CC1)C(=O)[O-]	REAL300004183143	0	50	0.0	-76.66	369.40	6.98	-69.68
CCCC(NC(=O)C1=CC=C(C[N@H+](CC)C(C)C)C=C1)C(=O)[O-]	REAL300004183158	0	51	0.0	-76.65	374.59	9.36	-67.29
CCCC(NC(=O)C1=CC=C(C[N@@H+](CC)C(C)C)C=C1)C(=O)[O-]	REAL300004183158	1	51	0.0	-80.22	377.24	9.60	-70.62
CCCC(NC(=O)C1CC[N@H+](CC2=CC=CC=C2)C1)C(=O)[O-]	REAL300004183178	0	46	0.0	-65.97	360.65	9.08	-56.89
CCCC(NC(=O)C1CC[N@@H+](CC2=CC=CC=C2)C1)C(=O)[O-]	REAL300004183178	1	46	0.0	-66.93	361.51	9.06	-57.87
CCCC(NC(=O)C1CC[NH+](C2CCSC2)CC1)C(=O)[O-]	REAL300004183179	0	47	0.0	-72.24	357.50	8.35	-63.89
CCCC(NC(=O)C(C1=CC=CC=C1)N1CC[NH+](C)CC1)C(=O)[O-]	REAL300004183197	1	51	0.0	-68.71	391.10	8.01	-60.70
CCCC(NC(=O)CC1([NH+]2CCOCC2)CCCC1)C(=O)[O-]	REAL300004183198	0	50	0.0	-67.58	355.00	6.62	-60.96
CCCC(NC(=O)C1CCC[N@H+](CCC2=CC=CC=C2)C1)C(=O)[O-]	REAL300004183206	0	52	0.0	-60.21	394.48	10.95	-49.26
CCCC(NC(=O)C1CCC[N@@H+](CCC2=CC=CC=C2)C1)C(=O)[O-]	REAL300004183206	1	52	0.0	-68.75	401.55	10.70	-58.05
CCCC(NC(=O)C(C1=CC=CC=C1)[NH+]1CCC(O)CC1)C(=O)[O-]	REAL300004183243	1	50	0.0	-59.70	385.83	6.60	-53.10
CCCC(NC(=O)C(C1=CC=CC=C1)[NH+](CC)CC)C(=O)[O-]	REAL300004183248	0	48	0.0	-50.06	350.47	8.63	-41.43
CCCC(NC(=O)C(C1=CC=C(Cl)C=C1)[NH+](C)C)C(=O)[O-]	REAL300004183249	1	42	0.0	-55.25	349.32	8.66	-46.59
CCCC(NC(=O)C1=CC=C(C[NH+]2CCCC2)C=C1)C(=O)[O-]	REAL300004183261	0	46	0.0	-79.58	359.17	9.26	-70.32
CCCC(NC(=O)C1=CC=CC(C[NH+]2CCCCC2)=C1)C(=O)[O-]	REAL300004183266	0	49	0.0	-73.00	377.64	9.98	-63.02
CCCC(NC(=O)C1CC[NH+](C2CCN(CC)CC2)CC1)C(=O)[O-]	REAL300004183272	0	57	0.0	-70.28	412.79	7.59	-62.69
CCCC(NC(=O)[C@@H]1C[N@H+](CC2=CC=CC=C2)C[C@H]1C1=CC=CC(C)=C1)C(=O)[O-]	REAL300004183274	0	59	0.0	-78.79	462.05	13.20	-65.59
CCCC(NC(=O)[C@@H]1C[N@@H+](CC2=CC=CC=C2)C[C@H]1C1=CC=CC(C)=C1)C(=O)[O-]	REAL300004183274	1	59	0.0	-76.35	461.66	13.41	-62.94
CCCC(NC(=O)C1=CC=C(C[NH+]2CC(C)OC(C)C2)C=C1)C(=O)[O-]	REAL300004183278	1	53	0.0	-84.42	410.91	9.03	-75.39
CCCC(NC(=O)CC1C[N@H+](CC2=CC=CC=C2)CCO1)C(=O)[O-]	REAL300004183288	1	50	0.0	-76.62	384.65	9.16	-67.46
CCCC(NC(=O)CC1C[N@@H+](CC2=CC=CC=C2)CCO1)C(=O)[O-]	REAL300004183288	1	50	0.0	-75.15	392.25	9.18	-65.97
CCCC(NC(=O)C1CCCC[N@@H+]1CC1=CC=CC=C1)C(=O)[O-]	REAL300004183303	0	49	0.0	-53.68	376.58	9.80	-43.88
CCCC(NC(=O)C1CCCC[N@H+]1CC1=CC=CC=C1)C(=O)[O-]	REAL300004183303	1	49	0.0	-60.19	367.13	9.62	-50.57
CCCC(NC(=O)C1=C(C)N(C2=CC=[NH+]C=C2)N=C1)C(=O)[O-]	REAL300004183304	1	40	0.0	-79.20	333.44	6.60	-72.60
CCCC(NC(=O)C1=CC=C(C[NH+]2CCCCC2)C=C1)C(=O)[O-]	REAL300004183311	0	49	0.0	-81.04	377.33	9.94	-71.10
CCCC(NC(=O)[C@H]1C[N@H+](CC2=CC=CC=C2)C[C@]1(C)C1=CC=CC=C1)C(=O)[O-]	REAL300004183321	0	59	0.0	-67.61	446.48	12.66	-54.95
CCCC(NC(=O)[C@H]1C[N@@H+](CC2=CC=CC=C2)C[C@]1(C)C1=CC=CC=C1)C(=O)[O-]	REAL300004183321	1	59	0.0	-68.28	452.55	12.76	-55.52
CCCC(NC(=O)C1C[N@H+](CC2=CC=CC=C2)CCO1)C(=O)[O-]	REAL300004183326	1	47	0.0	-72.52	364.05	8.56	-63.96
CCCC(NC(=O)C1C[N@@H+](CC2=CC=CC=C2)CCO1)C(=O)[O-]	REAL300004183326	1	47	0.0	-73.07	364.97	8.48	-64.59
CCCC(NC(=O)C1=CC=CC=C1OCC[N@@H+]1CCCCC1C)C(=O)[O-]	REAL300004183330	0	56	0.0	-62.07	414.69	11.26	-50.81
CCCC(NC(=O)C1=CC=CC=C1OCC[N@H+]1CCCCC1C)C(=O)[O-]	REAL300004183330	1	56	0.0	-65.00	422.11	11.47	-53.53
CCCC(NC(=O)C(C)[NH+]1CCC(CC2=CC=CC=C2)CC1)C(=O)[O-]	REAL300004183338	0	55	0.0	-55.90	410.54	11.06	-44.84
CCCC(NC(=O)CC[N@H+](C)CCOCCOC)C(=O)[O-]	REAL300004183359	0	49	0.0	-66.18	386.11	5.28	-60.90
CCCC(NC(=O)CC[N@@H+](C)CCOCCOC)C(=O)[O-]	REAL300004183359	1	49	0.0	-66.22	386.06	5.26	-60.96
CCCC(NC(=O)CCC[NH+]1CCN(C2=CC=CC=C2)CC1)C(=O)[O-]	REAL300004183368	0	54	0.0	-71.80	411.39	8.83	-62.97
CCCC(NC(=O)CCCN1CC[NH+](C(C)C)CC1)C(=O)[O-]	REAL300004183388	0	53	0.0	-68.92	394.77	6.63	-62.29
CCCC(NC(=O)CCC[NH+]1CCN(C(C)C)CC1)C(=O)[O-]	REAL300004183388	1	53	0.0	-68.68	391.09	6.41	-62.27
CCCC(NC(=O)CC[NH+]1CCN(C2=CC=CC(C)=C2)CC1)C(=O)[O-]	REAL300004183392	0	54	0.0	-68.03	411.29	8.69	-59.34
CCCC(NC(=O)CC[NH+]1CCN(C2=CC=CC=C2)CC1)C(=O)[O-]	REAL300004183393	0	51	0.0	-68.81	390.73	7.99	-60.82
CCCC(NC(=O)C1CCC[N@H+](CC2=CC=CN=C2)C1)C(=O)[O-]	REAL300004183396	0	48	0.0	-66.34	367.49	8.34	-58.00
CCCC(NC(=O)C1CCC[N@@H+](CC2=CC=CN=C2)C1)C(=O)[O-]	REAL300004183396	1	48	0.0	-68.33	373.66	8.04	-60.29
CCCC(NC(=O)C(C)[N@@H+]1CCC2=CC=CC=C2C1)C(=O)[O-]	REAL300004183399	1	46	0.0	-59.25	352.95	9.22	-50.03
CCCC(NC(=O)C(C)[N@H+]1CCC2=CC=CC=C2C1)C(=O)[O-]	REAL300004183399	1	46	0.0	-59.63	352.96	9.20	-50.43
CCCC(NC(=O)CC1CC[N@H+](CC2=CC=CC=C2)C1)C(=O)[O-]	REAL300004183422	0	49	0.0	-73.16	382.96	9.88	-63.28
CCCC(NC(=O)CC1CC[N@@H+](CC2=CC=CC=C2)C1)C(=O)[O-]	REAL300004183422	1	49	0.0	-72.08	383.15	9.96	-62.12
CCCC(NC(=O)C1CCC[N@H+](CC2=CC=CC(F)=C2)C1)C(=O)[O-]	REAL300004183438	0	49	0.0	-66.77	379.21	10.11	-56.66
CCCC(NC(=O)C1CCC[N@@H+](CC2=CC=CC(F)=C2)C1)C(=O)[O-]	REAL300004183438	1	49	0.0	-68.47	385.20	9.96	-58.51
CCCC(NC(=O)CC[NH+]1CCN(C2=CC=CC=N2)CC1)C(=O)[O-]	REAL300004183441	0	50	0.0	-67.32	387.62	7.44	-59.88
CCCC(NC(=O)C1CC[NH+](CC2=NC=CN2C)CC1)C(=O)[O-]	REAL300004183461	1	49	0.0	-79.03	375.22	8.14	-70.89
CCCC(NC(=O)C1C[N@H+](CC2=CC=CC=C2)CC12CCOC2)C(=O)[O-]	REAL300004183474	0	54	0.0	-69.91	410.84	8.69	-61.22
CCCC(NC(=O)C1C[N@@H+](CC2=CC=CC=C2)CC12CCOC2)C(=O)[O-]	REAL300004183474	1	54	0.0	-70.01	410.50	8.65	-61.36
CCCC(NC(=O)C1CC[N@@H+](C(C)C)CC1C1=CN(C)N=C1)C(=O)[O-]	REAL300004183476	0	55	0.0	-62.15	407.18	8.44	-53.71
CCCC(NC(=O)C1CC[N@H+](C(C)C)CC1C1=CN(C)N=C1)C(=O)[O-]	REAL300004183476	1	55	0.0	-61.23	400.70	7.91	-53.32
CCCC(NC(=O)C1CC[N@H+](C)CC1C1=CN(C)N=C1)C(=O)[O-]	REAL300004183477	0	49	0.0	-81.83	381.69	7.53	-74.30
CCCC(NC(=O)C1CC[N@@H+](C)CC1C1=CN(C)N=C1)C(=O)[O-]	REAL300004183477	1	49	0.0	-73.54	358.51	6.63	-66.91
CCCC(NC(=O)C1=CC=CC(CN2CC[NH+](C)CC2)=C1)C(=O)[O-]	REAL300004183480	0	51	0.0	-71.51	394.76	7.57	-63.94
CCCC(NC(=O)C1=CC=C(CN2CC[NH+](C)CC2)C=C1)C(=O)[O-]	REAL300004183481	0	51	0.0	-78.32	393.82	7.38	-70.94
CCCC(NC(=O)C1=CC=C(C[NH+]2CCN(C)CC2)C=C1)C(=O)[O-]	REAL300004183481	1	51	0.0	-81.64	394.16	7.45	-74.19
CCCC(NC(=O)C1=CC=C(OCC[NH+](CC)CC)C=C1)C(=O)[O-]	REAL300004183482	0	52	0.0	-78.65	396.42	9.05	-69.60
CCCC(NC(=O)C1=CC=C(C[NH+]2CCC(CO)CC2)C=C1)C(=O)[O-]	REAL300004183518	0	53	0.0	-83.82	408.48	7.34	-76.48
CCCC(NC(=O)C1CCC[N@H+](CC2=CC=CC=C2)C1)C(=O)[O-]	REAL300004183520	0	49	0.0	-64.61	378.83	9.90	-54.71
CCCC(NC(=O)C1CCC[N@@H+](CC2=CC=CC=C2)C1)C(=O)[O-]	REAL300004183520	1	49	0.0	-62.81	378.19	9.87	-52.94
CCCC(NC(=O)C1(O)CC[N@H+](CC2=CC=CC=C2)C1)C(=O)[O-]	REAL300004183565	0	47	0.0	-60.28	370.94	6.14	-54.14
CCCC(NC(=O)C1(O)CC[N@@H+](CC2=CC=CC=C2)C1)C(=O)[O-]	REAL300004183565	1	47	0.0	-61.56	371.02	6.18	-55.38
CCCC(NC(=O)C1=C(C[NH+](C)C)C2=CC=CC=C2O1)C(=O)[O-]	REAL300004183568	0	45	0.0	-53.49	356.34	8.52	-44.97
CCCC(NC(=O)C(C1=CC=CC(C(F)(F)F)=C1)[NH+](CC)CC)C(=O)[O-]	REAL300004183570	0	51	0.0	-62.02	398.33	9.92	-52.10
CCCC(NC(=O)C(C(C)C)[NH+]1CC(C)OC(C)C1)C(=O)[O-]	REAL300004183593	1	52	0.0	-51.60	377.18	7.72	-43.88
CCCC(NC(=O)C1=CC=C2NC3=C(C[N@H+](C)CC3)C2=C1)C(=O)[O-]	REAL300004183611	1	47	0.0	-81.29	370.87	8.58	-72.71
CCCC(NC(=O)C1=CC=C2NC3=C(C[N@@H+](C)CC3)C2=C1)C(=O)[O-]	REAL300004183611	1	47	0.0	-80.74	370.83	8.62	-72.12
CCCC(NC(=O)C1CCN(C2=CC=C(C)C=[NH+]2)CC1)C(=O)[O-]	REAL300004183655	1	48	0.0	-70.33	371.72	7.79	-62.54
CCCC(NC(=O)C1=CC=C(N2CC[NH+](C(C)C)CC2)C=C1)C(=O)[O-]	REAL300004183658	0	54	0.0	-81.22	404.09	8.50	-72.72
CCCC(NC(=O)C1C[N@H+](CC2=CC=CC=C2)CC1C)C(=O)[O-]	REAL300004183686	0	49	0.0	-74.63	383.51	9.72	-64.91
CCCC(NC(=O)C1C[N@@H+](CC2=CC=CC=C2)CC1C)C(=O)[O-]	REAL300004183686	1	49	0.0	-69.23	378.93	9.61	-59.62
CCCC(NC(=O)C=CC1=CC=C(OCC[NH+](C)C)C=C1)C(=O)[O-]	REAL300004183700	0	50	0.0	-82.17	400.42	9.10	-73.07
CCCC(NC(=O)C1=CC=C(C[NH+]2CCCCC2)O1)C(=O)[O-]	REAL300004183712	0	46	0.0	-75.14	363.01	8.24	-66.90
CCCC(NC(=O)[C@H]1C[N@@H+](C(C)(C)C)C[C@@H]1C(F)(F)F)C(=O)[O-]	REAL300004183731	0	48	0.0	-71.26	371.09	7.87	-63.39
CCCC(NC(=O)[C@H]1C[N@H+](C(C)(C)C)C[C@@H]1C(F)(F)F)C(=O)[O-]	REAL300004183731	1	48	0.0	-53.49	371.06	7.92	-45.57
CCCC(NC(=O)[C@]12CC[C@H]1C[N@H+](CC1=CC=CC=C1)C2)C(=O)[O-]	REAL300004183883	0	50	0.0	-66.87	386.36	10.15	-56.72
CCCC(NC(=O)[C@]12CC[C@H]1C[N@@H+](CC1=CC=CC=C1)C2)C(=O)[O-]	REAL300004183883	1	50	0.0	-76.25	386.65	10.20	-66.05
CCCC(NC(=O)C1CCCC[N@@H+]1CC1=CC=CC(F)=C1)C(=O)[O-]	REAL300004183910	1	49	0.0	-57.17	382.10	9.91	-47.26
CCCC(NC(=O)C1CCCC[N@H+]1CC1=CC=CC(F)=C1)C(=O)[O-]	REAL300004183910	1	49	0.0	-58.71	382.96	9.86	-48.85
CCCC(NC(=O)C1=CC=C(OCC[NH+](C)C)C=C1)C(=O)[O-]	REAL300004184240	0	46	0.0	-81.24	365.87	7.95	-73.29
CCCC(NC(=O)CC1CC[NH+](CC2=CC=CC=C2)CC1)C(=O)[O-]	REAL300004184289	0	52	0.0	-69.09	397.63	10.59	-58.50
CCCC(NC(=O)C1=CC=C(C[N@@H+]2CCOC(C)C2)C=C1)C(=O)[O-]	REAL300004184291	1	50	0.0	-83.89	383.43	8.31	-75.58
CCCC(NC(=O)C1=CC=C(C[N@H+]2CCOC(C)C2)C=C1)C(=O)[O-]	REAL300004184291	1	50	0.0	-82.92	383.48	8.32	-74.60
CCCC(NC(=O)[C@H]1CC[N@@H+](C(C)(C)C)C[C@@H]1C1=CC=C(F)C=C1F)C(=O)[O-]	REAL300004184329	0	58	0.0	-77.91	433.73	11.11	-66.80
CCCC(NC(=O)[C@H]1CC[N@H+](C(C)(C)C)C[C@@H]1C1=CC=C(F)C=C1F)C(=O)[O-]	REAL300004184329	1	58	0.0	-77.91	433.73	11.11	-66.80
CC(C)[C@@H](NC(=O)C1CC[NH+](CC2=CC=CC=C2)CC1)C(=O)[O-]	REAL300004185239	0	49	0.0	-73.84	372.63	9.71	-64.13
CC1=NC(C[NH+]2CCC(C(=O)N[C@@H](C(=O)[O-])C(C)C)CC2)=CS1	REAL300004186311	1	48	0.0	-70.69	381.59	7.71	-62.98
CC(C)[C@@H](NC(=O)CCC1=CC=C(OCC[NH+](C)C)C=C1)C(=O)[O-]	REAL300004186346	0	52	0.0	-78.87	402.60	8.96	-69.91
CC(C)[C@@H](NC(=O)C1=CC=CC(C[N@H+](C)CC2=CC=CC=C2)=C1)C(=O)[O-]	REAL300004186351	0	52	0.0	-77.45	406.41	11.57	-65.88
CC(C)[C@@H](NC(=O)C1=CC=CC(C[N@@H+](C)CC2=CC=CC=C2)=C1)C(=O)[O-]	REAL300004186351	1	52	0.0	-76.57	406.35	11.57	-65.00
CC(C)[C@@H](NC(=O)C1=CC=C(NC2=CC=[NH+]C=C2)C=C1)C(=O)[O-]	REAL300004186438	0	42	0.0	-81.34	342.67	7.09	-74.25
CC(C)[C@@H](NC(=O)C1CCC([NH+]2CCOCC2)CC1)C(=O)[O-]	REAL300004186455	0	50	0.0	-76.23	365.18	6.72	-69.51
CC[N@H+](CC1=CC=C(C(=O)N[C@@H](C(=O)[O-])C(C)C)C=C1)C(C)C	REAL300004186467	0	51	0.0	-78.56	374.54	9.40	-69.16
CC[N@@H+](CC1=CC=C(C(=O)N[C@@H](C(=O)[O-])C(C)C)C=C1)C(C)C	REAL300004186467	1	51	0.0	-79.12	366.01	8.90	-70.22
CC(C)[C@@H](NC(=O)C1CC[N@H+](CC2=CC=CC=C2)C1)C(=O)[O-]	REAL300004186481	0	46	0.0	-65.74	351.39	8.68	-57.06
CC(C)[C@@H](NC(=O)C1CC[N@@H+](CC2=CC=CC=C2)C1)C(=O)[O-]	REAL300004186481	1	46	0.0	-65.47	356.55	8.97	-56.50
CC(C)[C@@H](NC(=O)C1CC[NH+](C2CCSC2)CC1)C(=O)[O-]	REAL300004186482	0	47	0.0	-73.01	347.26	7.86	-65.15
CC(C)[C@@H](NC(=O)CC1([NH+]2CCOCC2)CCCC1)C(=O)[O-]	REAL300004186500	0	50	0.0	-66.00	348.28	6.33	-59.67
CC(C)[C@@H](NC(=O)C1CCC[N@H+](CCC2=CC=CC=C2)C1)C(=O)[O-]	REAL300004186507	0	52	0.0	-68.81	392.18	10.27	-58.54
CC(C)[C@@H](NC(=O)C1CCC[N@@H+](CCC2=CC=CC=C2)C1)C(=O)[O-]	REAL300004186507	1	52	0.0	-69.93	391.51	10.34	-59.59
CC(C)[C@@H](NC(=O)C1=CC=C(C[NH+]2CCCC2)C=C1)C(=O)[O-]	REAL300004186541	0	46	0.0	-80.50	350.83	8.94	-71.56
CC(C)[C@@H](NC(=O)C1=CC=CC(C[NH+]2CCCCC2)=C1)C(=O)[O-]	REAL300004186544	0	49	0.0	-72.57	367.58	9.64	-62.93
CCN1CCC([NH+]2CCC(C(=O)N[C@@H](C(=O)[O-])C(C)C)CC2)CC1	REAL300004186550	0	57	0.0	-71.87	405.30	7.30	-64.57
CC(C)[C@@H](NC(=O)C1=CC=C(C[NH+]2CC(C)OC(C)C2)C=C1)C(=O)[O-]	REAL300004186555	1	53	0.0	-84.96	406.49	8.82	-76.14
CC(C)[C@@H](NC(=O)CC1C[N@H+](CC2=CC=CC=C2)CCO1)C(=O)[O-]	REAL300004186564	1	50	0.0	-78.83	376.09	8.69	-70.14
CC(C)[C@@H](NC(=O)CC1C[N@@H+](CC2=CC=CC=C2)CCO1)C(=O)[O-]	REAL300004186564	1	50	0.0	-78.66	387.80	8.98	-69.68
CC1=C(C(=O)N[C@@H](C(=O)[O-])C(C)C)C=NN1C1=CC=[NH+]C=C1	REAL300004186577	1	40	0.0	-79.35	327.62	6.30	-73.05
CC(C)[C@@H](NC(=O)C1=CC=C(C[NH+]2CCCCC2)C=C1)C(=O)[O-]	REAL300004186580	0	49	0.0	-81.85	367.58	9.65	-72.20
CC(C)[C@@H](NC(=O)C1C[N@H+](CC2=CC=CC=C2)CCO1)C(=O)[O-]	REAL300004186591	1	47	0.0	-57.79	355.50	8.08	-49.71
CC(C)[C@@H](NC(=O)C1C[N@@H+](CC2=CC=CC=C2)CCO1)C(=O)[O-]	REAL300004186591	1	47	0.0	-72.30	358.57	8.35	-63.95
CC(C)[C@@H](NC(=O)C(C)[NH+]1CCC(CC2=CC=CC=C2)CC1)C(=O)[O-]	REAL300004186599	0	55	0.0	-58.53	409.75	10.96	-47.57
COCCOCC[N@H+](C)CCC(=O)N[C@@H](C(=O)[O-])C(C)C	REAL300004186616	0	49	0.0	-64.26	376.00	4.91	-59.35
COCCOCC[N@@H+](C)CCC(=O)N[C@@H](C(=O)[O-])C(C)C	REAL300004186616	1	49	0.0	-68.30	376.72	4.84	-63.46
CC(C)[C@@H](NC(=O)CCC[NH+]1CCN(C2=CC=CC=C2)CC1)C(=O)[O-]	REAL300004186622	0	54	0.0	-71.54	405.85	8.62	-62.92
CC(C)[C@@H](NC(=O)CCCN1CC[NH+](C(C)C)CC1)C(=O)[O-]	REAL300004186638	0	53	0.0	-69.29	385.39	6.20	-63.09
CC(C)[C@@H](NC(=O)CCC[NH+]1CCN(C(C)C)CC1)C(=O)[O-]	REAL300004186638	1	53	0.0	-69.37	386.63	6.21	-63.16
CC1=CC=CC(N2CC[NH+](CCC(=O)N[C@@H](C(=O)[O-])C(C)C)CC2)=C1	REAL300004186642	0	54	0.0	-67.68	401.56	8.25	-59.43
CC(C)[C@@H](NC(=O)CC[NH+]1CCN(C2=CC=CC=C2)CC1)C(=O)[O-]	REAL300004186643	0	51	0.0	-67.41	384.35	7.82	-59.59
CC(C)[C@@H](NC(=O)C1CCC[N@H+](CC2=CC=CN=C2)C1)C(=O)[O-]	REAL300004186646	0	48	0.0	-66.78	358.35	7.85	-58.93
CC(C)[C@@H](NC(=O)C1CCC[N@@H+](CC2=CC=CN=C2)C1)C(=O)[O-]	REAL300004186646	1	48	0.0	-68.03	363.85	7.62	-60.41
CC(C)[C@@H](NC(=O)C(C)[N@@H+]1CCC2=CC=CC=C2C1)C(=O)[O-]	REAL300004186649	1	46	0.0	-57.16	348.90	8.97	-48.19
CC(C)[C@@H](NC(=O)C(C)[N@H+]1CCC2=CC=CC=C2C1)C(=O)[O-]	REAL300004186649	1	46	0.0	-59.68	343.58	8.78	-50.90
CC(C)[C@@H](NC(=O)CC1CC[N@H+](CC2=CC=CC=C2)C1)C(=O)[O-]	REAL300004186663	0	49	0.0	-73.46	378.50	9.68	-63.78
CC(C)[C@@H](NC(=O)CC1CC[N@@H+](CC2=CC=CC=C2)C1)C(=O)[O-]	REAL300004186663	1	49	0.0	-71.32	376.36	9.72	-61.60
CC(C)[C@@H](NC(=O)C1CCC[N@H+](CC2=CC=CC(F)=C2)C1)C(=O)[O-]	REAL300004186674	0	49	0.0	-64.81	368.55	9.73	-55.08
CC(C)[C@@H](NC(=O)C1CCC[N@@H+](CC2=CC=CC(F)=C2)C1)C(=O)[O-]	REAL300004186674	1	49	0.0	-68.19	375.38	9.54	-58.65
CC(C)[C@@H](NC(=O)CC[NH+]1CCN(C2=CC=CC=N2)CC1)C(=O)[O-]	REAL300004186676	0	50	0.0	-68.06	378.39	7.04	-61.02
CC(C)[C@@H](NC(=O)C1CC[NH+](CC2=NC=CN2C)CC1)C(=O)[O-]	REAL300004186689	1	49	0.0	-74.60	373.39	8.05	-66.55
CC(C)[C@@H](NC(=O)C1=CC=CC(CN2CC[NH+](C)CC2)=C1)C(=O)[O-]	REAL300004186700	0	51	0.0	-71.99	390.29	7.36	-64.63
CC(C)[C@@H](NC(=O)C1=CC=C(CN2CC[NH+](C)CC2)C=C1)C(=O)[O-]	REAL300004186701	0	51	0.0	-80.92	384.63	7.22	-73.70
CC(C)[C@@H](NC(=O)C1=CC=C(C[NH+]2CCN(C)CC2)C=C1)C(=O)[O-]	REAL300004186701	1	51	0.0	-82.14	387.78	7.28	-74.86
CC[NH+](CC)CCOC1=CC=C(C(=O)N[C@@H](C(=O)[O-])C(C)C)C=C1	REAL300004186702	0	52	0.0	-81.45	391.69	8.85	-72.60
CC(C)[C@@H](NC(=O)C1=CC=C(C[NH+]2CCC(CO)CC2)C=C1)C(=O)[O-]	REAL300004186726	0	53	0.0	-83.89	399.93	6.87	-77.02
CC(C)[C@@H](NC(=O)C1CCC[N@H+](CC2=CC=CC=C2)C1)C(=O)[O-]	REAL300004186728	0	49	0.0	-58.81	365.77	9.86	-48.95
CC(C)[C@@H](NC(=O)C1CCC[N@@H+](CC2=CC=CC=C2)C1)C(=O)[O-]	REAL300004186728	1	49	0.0	-64.30	368.95	9.47	-54.83
CC(C)[C@@H](NC(=O)C1=CC=C2NC3=C(C[N@H+](C)CC3)C2=C1)C(=O)[O-]	REAL300004186793	1	47	0.0	-81.12	364.49	8.43	-72.69
CC(C)[C@@H](NC(=O)C1=CC=C2NC3=C(C[N@@H+](C)CC3)C2=C1)C(=O)[O-]	REAL300004186793	1	47	0.0	-80.56	364.70	8.39	-72.17
CC1=CC=C(N2CCC(C(=O)N[C@@H](C(=O)[O-])C(C)C)CC2)[NH+]=C1	REAL300004186826	1	48	0.0	-70.22	367.49	7.53	-62.69
CC(C)[C@@H](NC(=O)C1=CC=C(N2CC[NH+](C(C)C)CC2)C=C1)C(=O)[O-]	REAL300004186829	0	54	0.0	-81.90	394.70	8.09	-73.81
CC(C)[C@@H](NC(=O)C1C[N@H+](CC2=CC=CC=C2)CC1C)C(=O)[O-]	REAL300004186850	0	49	0.0	-69.68	371.51	9.26	-60.42
CC(C)[C@@H](NC(=O)C1C[N@@H+](CC2=CC=CC=C2)CC1C)C(=O)[O-]	REAL300004186850	1	49	0.0	-66.12	369.34	9.37	-56.75
CC(C)[C@@H](NC(=O)C=CC1=CC=C(OCC[NH+](C)C)C=C1)C(=O)[O-]	REAL300004186863	0	50	0.0	-82.67	391.01	8.70	-73.97
CC(C)[C@@H](NC(=O)C1=CC=C(C[NH+]2CCCCC2)O1)C(=O)[O-]	REAL300004186872	0	46	0.0	-77.11	358.55	8.06	-69.05
CC(C)[C@@H](NC(=O)C1=CC=C(OCC[NH+](C)C)C=C1)C(=O)[O-]	REAL300004187267	0	46	0.0	-81.85	359.50	7.78	-74.07
CC(C)[C@@H](NC(=O)CC1CC[NH+](CC2=CC=CC=C2)CC1)C(=O)[O-]	REAL300004187311	0	52	0.0	-65.55	387.63	10.23	-55.32
CC(C)[C@@H](NC(=O)C1=CC=C(C[N@@H+]2CCOC(C)C2)C=C1)C(=O)[O-]	REAL300004187313	1	50	0.0	-83.20	377.05	8.14	-75.06
CC(C)[C@@H](NC(=O)C1=CC=C(C[N@H+]2CCOC(C)C2)C=C1)C(=O)[O-]	REAL300004187313	1	50	0.0	-84.48	379.03	8.12	-76.36
O=C([O-])C1CCC[N@H+](CC(=O)NC2CCS(=O)(=O)C3(CCC3)C2)C1	REAL300004187438	0	50	0.0	-57.73	374.44	4.97	-52.76
O=C([O-])C1CCC[N@@H+](CC(=O)NC2CCS(=O)(=O)C3(CCC3)C2)C1	REAL300004187438	1	50	0.0	-58.27	380.41	5.08	-53.19
O=C([O-])C1CCC[N@H+](CC(=O)NCC2(C3=CC=CC=C3)CCCO2)C1	REAL300004187569	0	51	0.0	-46.59	383.63	8.39	-38.20
O=C([O-])C1CCC[N@@H+](CC(=O)NCC2(C3=CC=CC=C3)CCCO2)C1	REAL300004187569	1	51	0.0	-45.45	378.52	8.42	-37.03
O=C(C[N@H+]1CCCC(C(=O)[O-])C1)NCC1=NC2=C(COCC2)S1	REAL300004187697	1	44	0.0	-50.39	356.12	4.75	-45.64
O=C(C[N@@H+]1CCCC(C(=O)[O-])C1)NCC1=NC2=C(COCC2)S1	REAL300004187697	1	44	0.0	-49.73	349.94	4.73	-45.00
O=C([O-])[C@]12C[C@H]1CCCN2C(=O)C1CC[NH+](CC2=CC=CC=C2)CC1	REAL300004188801	0	51	0.0	-89.19	375.68	12.13	-77.06
CC1=[NH+]C=C2CCC(C(=O)N3CCC[C@@H]4C[C@@]43C(=O)[O-])CN12	REAL300004190070	1	43	0.0	-74.26	323.26	9.60	-64.66
CC1=NC(C[NH+]2CCC(C(=O)N3CCC[C@@H]4C[C@@]43C(=O)[O-])CC2)=CS1	REAL300004190122	1	50	0.0	-88.83	382.83	9.75	-79.08
C[NH+](C)CCOC1=CC=C(CCC(=O)N2CCC[C@@H]3C[C@@]32C(=O)[O-])C=C1	REAL300004190182	0	54	0.0	-90.62	411.71	11.81	-78.81
C[N@H+](CC1=CC=CC=C1)CC1=CC=CC(C(=O)N2CCC[C@@H]3C[C@@]32C(=O)[O-])=C1	REAL300004190188	0	54	0.0	-90.43	411.24	13.81	-76.62
C[N@@H+](CC1=CC=CC=C1)CC1=CC=CC(C(=O)N2CCC[C@@H]3C[C@@]32C(=O)[O-])=C1	REAL300004190188	1	54	0.0	-91.97	411.20	13.80	-78.17
C[NH+](C)CC1(C(=O)N2CCC[C@@H]3C[C@@]32C(=O)[O-])CCCCC1	REAL300004190252	0	50	0.0	-85.40	331.82	10.28	-75.12
C[N@H+](CCC(=O)N1CCC[C@@H]2C[C@@]21C(=O)[O-])C1CCCCC1	REAL300004190254	0	50	0.0	-77.32	356.06	10.67	-66.65
C[N@@H+](CCC(=O)N1CCC[C@@H]2C[C@@]21C(=O)[O-])C1CCCCC1	REAL300004190254	1	50	0.0	-77.38	356.93	10.67	-66.71
O=C([O-])[C@]12C[C@H]1CCCN2C(=O)C1=CC=C(NC2=CC=[NH+]C=C2)C=C1	REAL300004190313	0	44	0.0	-100.32	343.70	9.35	-90.97
O=C([O-])[C@]12C[C@H]1CCCN2C(=O)C1CCC([NH+]2CCOCC2)CC1	REAL300004190332	0	52	0.0	-65.17	359.62	8.83	-56.34
O=C([O-])[C@]12C[C@H]1CCCN2C(=O)CCCC[NH+]1CCOCC1	REAL300004190356	1	48	0.0	-85.41	355.91	8.65	-76.76
CC[N@H+](CC1=CC=C(C(=O)N2CCC[C@@H]3C[C@@]32C(=O)[O-])C=C1)C(C)C	REAL300004190357	0	53	0.0	-96.76	380.57	11.83	-84.93
CC[N@@H+](CC1=CC=C(C(=O)N2CCC[C@@H]3C[C@@]32C(=O)[O-])C=C1)C(C)C	REAL300004190357	1	53	0.0	-96.30	376.70	11.68	-84.62
O=C([O-])[C@]12C[C@H]1CCCN2C(=O)C1CC[N@H+](CC2=CC=CC=C2)C1	REAL300004190373	0	48	0.0	-78.67	357.44	11.25	-67.42
O=C([O-])[C@]12C[C@H]1CCCN2C(=O)C1CC[N@@H+](CC2=CC=CC=C2)C1	REAL300004190373	1	48	0.0	-79.57	360.24	11.40	-68.17
O=C([O-])[C@]12C[C@H]1CCCN2C(=O)C1CC[NH+](C2CCSC2)CC1	REAL300004190374	0	49	0.0	-91.86	360.83	10.83	-81.03
O=C([O-])[C@]12C[C@H]1CCCN2C(=O)CC1([NH+]2CCOCC2)CCCC1	REAL300004190396	0	52	0.0	-78.27	354.02	8.70	-69.57
CC(C(=O)N1CCC[C@@H]2C[C@@]21C(=O)[O-])[N@H+](C)CC1=CC=CC=C1	REAL300004190399	0	47	0.0	-71.57	349.36	10.93	-60.64
CC(C(=O)N1CCC[C@@H]2C[C@@]21C(=O)[O-])[N@@H+](C)CC1=CC=CC=C1	REAL300004190399	1	47	0.0	-72.50	350.28	10.93	-61.57
O=C([O-])[C@]12C[C@H]1CCCN2C(=O)C1CCC[N@H+](CCC2=CC=CC=C2)C1	REAL300004190407	0	54	0.0	-64.81	391.62	13.01	-51.80
O=C([O-])[C@]12C[C@H]1CCCN2C(=O)C1CCC[N@@H+](CCC2=CC=CC=C2)C1	REAL300004190407	1	54	0.0	-64.88	391.95	13.07	-51.81
C[NH+](C)CC1=CC=C(C(=O)N2CCC[C@@H]3C[C@@]32C(=O)[O-])C=N1	REAL300004190424	0	43	0.0	-92.71	328.79	8.64	-84.07
CCC[NH+](CCC)CCCC(=O)N1CCC[C@@H]2C[C@@]21C(=O)[O-]	REAL300004190431	0	52	0.0	-80.36	375.93	11.03	-69.33
O=C([O-])[C@]12C[C@H]1CCCN2C(=O)C1=CC=C(C[NH+]2CCCC2)C=C1	REAL300004190449	0	48	0.0	-99.80	357.29	11.38	-88.42
O=C([O-])[C@]12C[C@H]1CCCN2C(=O)C1=CC=CC(C[NH+]2CCCCC2)=C1	REAL300004190454	0	51	0.0	-85.81	376.16	12.07	-73.74
CCN1CCC([NH+]2CCC(C(=O)N3CCC[C@@H]4C[C@@]43C(=O)[O-])CC2)CC1	REAL300004190460	0	59	0.0	-85.44	408.87	9.63	-75.81
CC1C[NH+](CC2=CC=C(C(=O)N3CCC[C@@H]4C[C@@]43C(=O)[O-])C=C2)CC(C)O1	REAL300004190467	1	55	0.0	-101.76	403.58	11.14	-90.62
O=C([O-])[C@]12C[C@H]1CCCN2C(=O)CC1C[N@H+](CC2=CC=CC=C2)CCO1	REAL300004190476	1	52	0.0	-89.84	392.50	11.32	-78.52
O=C([O-])[C@]12C[C@H]1CCCN2C(=O)CC1C[N@@H+](CC2=CC=CC=C2)CCO1	REAL300004190476	1	52	0.0	-92.61	385.83	11.26	-81.35
CC1=C(C(=O)N2CCC[C@@H]3C[C@@]32C(=O)[O-])C=NN1C1=CC=[NH+]C=C1	REAL300004190491	1	42	0.0	-89.99	329.72	8.56	-81.43
O=C([O-])[C@]12C[C@H]1CCCN2C(=O)C1=CC=C(C[NH+]2CCCCC2)C=C1	REAL300004190494	0	51	0.0	-101.26	376.31	12.03	-89.23
O=C([O-])[C@]12C[C@H]1CCCN2C(=O)C1=NOC(C[NH+]2CCCC2)=C1	REAL300004190504	1	44	0.0	-86.54	339.74	9.68	-76.86
C[NH+](C)CCC1=CC=C(C(=O)N2CCC[C@@H]3C[C@@]32C(=O)[O-])C=C1	REAL300004190505	0	47	0.0	-103.96	357.50	11.07	-92.89
CC(C(=O)N1CCC[C@@H]2C[C@@]21C(=O)[O-])[NH+]1CCC(CC2=CC=CC=C2)CC1	REAL300004190519	0	57	0.0	-67.78	412.84	13.41	-54.37
C[N@H+](CCC1=CC=CC=C1)CC(=O)N1CCC[C@@H]2C[C@@]21C(=O)[O-]	REAL300004190546	0	47	0.0	-71.38	356.87	11.44	-59.94
C[N@@H+](CCC1=CC=CC=C1)CC(=O)N1CCC[C@@H]2C[C@@]21C(=O)[O-]	REAL300004190546	1	47	0.0	-71.55	357.35	11.46	-60.09
COCCOCC[N@H+](C)CCC(=O)N1CCC[C@@H]2C[C@@]21C(=O)[O-]	REAL300004190547	0	51	0.0	-75.77	385.14	7.68	-68.09
COCCOCC[N@@H+](C)CCC(=O)N1CCC[C@@H]2C[C@@]21C(=O)[O-]	REAL300004190547	1	51	0.0	-77.22	385.82	7.70	-69.52
O=C([O-])[C@]12C[C@H]1CCCN2C(=O)CCC[NH+]1CCN(C2=CC=CC=C2)CC1	REAL300004190554	0	56	0.0	-83.39	411.95	11.21	-72.18
CC(C)[NH+]1CCN(CCC(=O)N2CCC[C@@H]3C[C@@]32C(=O)[O-])CC1	REAL300004190585	0	52	0.0	-82.31	373.49	8.27	-74.04
CC(C)N1CC[NH+](CCC(=O)N2CCC[C@@H]3C[C@@]32C(=O)[O-])CC1	REAL300004190585	1	52	0.0	-76.07	370.09	8.06	-68.01
CC(C)[NH+]1CCN(CCCC(=O)N2CCC[C@@H]3C[C@@]32C(=O)[O-])CC1	REAL300004190586	0	55	0.0	-81.74	395.08	9.06	-72.68
CC(C)N1CC[NH+](CCCC(=O)N2CCC[C@@H]3C[C@@]32C(=O)[O-])CC1	REAL300004190586	1	55	0.0	-79.71	391.69	8.85	-70.86
C[NH+](C)CCN1C=C(C(=O)N2CCC[C@@H]3C[C@@]32C(=O)[O-])C=N1	REAL300004190588	0	44	0.0	-90.73	338.02	8.23	-82.50
CC1=CC=CC(N2CC[NH+](CCC(=O)N3CCC[C@@H]4C[C@@]43C(=O)[O-])CC2)=C1	REAL300004190591	0	56	0.0	-79.39	411.88	11.08	-68.31
O=C([O-])[C@]12C[C@H]1CCCN2C(=O)CC[NH+]1CCN(C2=CC=CC=C2)CC1	REAL300004190593	0	53	0.0	-79.90	390.52	10.38	-69.52
O=C([O-])[C@]12C[C@H]1CCCN2C(=O)C1CCC[N@H+](CC2=CC=CN=C2)C1	REAL300004190596	0	50	0.0	-80.90	375.04	10.38	-70.52
O=C([O-])[C@]12C[C@H]1CCCN2C(=O)C1CCC[N@@H+](CC2=CC=CN=C2)C1	REAL300004190596	1	50	0.0	-77.78	372.96	10.30	-67.48
CC(C(=O)N1CCC[C@@H]2C[C@@]21C(=O)[O-])[N@@H+]1CCC2=CC=CC=C2C1	REAL300004190601	1	48	0.0	-70.12	353.85	11.35	-58.77
CC(C(=O)N1CCC[C@@H]2C[C@@]21C(=O)[O-])[N@H+]1CCC2=CC=CC=C2C1	REAL300004190601	1	48	0.0	-70.54	350.31	11.26	-59.28
O=C([O-])[C@]12C[C@H]1CCCN2C(=O)CC1CC[N@H+](CC2=CC=CC=C2)C1	REAL300004190620	0	51	0.0	-86.93	385.27	12.49	-74.44
O=C([O-])[C@]12C[C@H]1CCCN2C(=O)CC1CC[N@@H+](CC2=CC=CC=C2)C1	REAL300004190620	1	51	0.0	-84.03	382.93	12.26	-71.77
C[NH+](C)CCN1C=CC(C(=O)N2CCC[C@@H]3C[C@@]32C(=O)[O-])=N1	REAL300004190631	0	44	0.0	-104.23	339.48	8.88	-95.35
C[NH+](C)CCN1N=CC=C1C(=O)N1CCC[C@@H]2C[C@@]21C(=O)[O-]	REAL300004190632	0	44	0.0	-62.22	334.65	8.22	-54.00
CCC1=[NH+]C=CN1C(C)CC(=O)N1CCC[C@@H]2C[C@@]21C(=O)[O-]	REAL300004190633	1	45	0.0	-71.93	344.20	10.22	-61.71
C[N@@H+]1CCCC1C1=CC(C(=O)N2CCC[C@@H]3C[C@@]32C(=O)[O-])=NN1	REAL300004190636	1	45	0.0	-86.17	332.87	7.93	-78.24
C[N@H+]1CCCC1C1=CC(C(=O)N2CCC[C@@H]3C[C@@]32C(=O)[O-])=NN1	REAL300004190636	1	45	0.0	-89.78	335.02	8.08	-81.70
O=C([O-])[C@]12C[C@H]1CCCN2C(=O)C1CCC[N@H+](CC2=CC=CC(F)=C2)C1	REAL300004190644	0	51	0.0	-65.44	374.80	12.21	-53.23
O=C([O-])[C@]12C[C@H]1CCCN2C(=O)C1CCC[N@@H+](CC2=CC=CC(F)=C2)C1	REAL300004190644	1	51	0.0	-80.33	387.52	12.47	-67.86
O=C([O-])[C@]12C[C@H]1CCCN2C(=O)CC[NH+]1CCN(C2=CC=CC=N2)CC1	REAL300004190648	0	52	0.0	-80.15	388.25	9.80	-70.35
O=C([O-])[C@]12C[C@H]1CCCN2C(=O)C1CC[N@@H+](C2CCCCC2)C1	REAL300004190681	0	51	0.0	-78.16	361.22	10.83	-67.33
O=C([O-])[C@]12C[C@H]1CCCN2C(=O)C1CC[N@H+](C2CCCCC2)C1	REAL300004190681	1	51	0.0	-78.82	362.60	10.92	-67.90
C[NH+]1CCN(CC2=CC=CC(C(=O)N3CCC[C@@H]4C[C@@]43C(=O)[O-])=C2)CC1	REAL300004190706	0	53	0.0	-87.32	393.77	9.66	-77.66
C[NH+]1CCN(CC2=CC=C(C(=O)N3CCC[C@@H]4C[C@@]43C(=O)[O-])C=C2)CC1	REAL300004190707	0	53	0.0	-97.73	393.78	9.86	-87.87
CN1CC[NH+](CC2=CC=C(C(=O)N3CCC[C@@H]4C[C@@]43C(=O)[O-])C=C2)CC1	REAL300004190707	1	53	0.0	-101.76	393.10	9.53	-92.23
CC[NH+](CC)CCOC1=CC=C(C(=O)N2CCC[C@@H]3C[C@@]32C(=O)[O-])C=C1	REAL300004190708	0	54	0.0	-98.47	393.36	11.07	-87.40
O=C([O-])[C@]12C[C@H]1CCCN2C(=O)C1=CC=C(C[NH+]2CCC(CO)CC2)C=C1	REAL300004190779	0	55	0.0	-104.32	405.71	9.39	-94.93
C[NH+](C)CC1=CC=CC(C(=O)N2CCC[C@@H]3C[C@@]32C(=O)[O-])=C1	REAL300004190783	0	44	0.0	-88.52	334.57	10.22	-78.30
O=C([O-])[C@]12C[C@H]1CCCN2C(=O)C1CCC[N@H+](CC2=CC=CC=C2)C1	REAL300004190784	0	51	0.0	-69.41	369.46	12.13	-57.28
O=C([O-])[C@]12C[C@H]1CCCN2C(=O)C1CCC[N@@H+](CC2=CC=CC=C2)C1	REAL300004190784	1	51	0.0	-74.79	378.01	12.15	-62.64
CC[NH+]1CCN(CCC(=O)N2CCC[C@@H]3C[C@@]32C(=O)[O-])CC1	REAL300004190825	0	49	0.0	-86.85	355.09	7.56	-79.29
CCN1CC[NH+](CCC(=O)N2CCC[C@@H]3C[C@@]32C(=O)[O-])CC1	REAL300004190825	1	49	0.0	-77.67	357.89	7.74	-69.93
CC(C)C1=[NH+]C=CN1CCC(=O)N1CCC[C@@H]2C[C@@]21C(=O)[O-]	REAL300004190831	1	45	0.0	-71.12	343.03	10.22	-60.90
C[N@@H+]1CCC2=C(C1)C1=CC(C(=O)N3CCC[C@@H]4C[C@@]43C(=O)[O-])=CC=C1N2	REAL300004190874	1	49	0.0	-94.60	370.25	10.66	-83.94
C[N@H+]1CCC2=C(C1)C1=CC(C(=O)N3CCC[C@@H]4C[C@@]43C(=O)[O-])=CC=C1N2	REAL300004190874	1	49	0.0	-93.45	367.61	10.62	-82.83
CC[NH+](CC)CC1=CC=C(C(=O)N2CCC[C@@H]3C[C@@]32C(=O)[O-])O1	REAL300004190914	0	47	0.0	-92.74	350.38	10.10	-82.64
CC1=CC=C(N2CCC(C(=O)N3CCC[C@@H]4C[C@@]43C(=O)[O-])CC2)[NH+]=C1	REAL300004190915	1	50	0.0	-85.56	369.18	9.90	-75.66
C[N@H+](CC(=O)N1CCC[C@@H]2C[C@@]21C(=O)[O-])CC1=CC=CC=C1	REAL300004190916	1	44	0.0	-72.18	334.90	10.53	-61.65
C[N@@H+](CC(=O)N1CCC[C@@H]2C[C@@]21C(=O)[O-])CC1=CC=CC=C1	REAL300004190916	1	44	0.0	-72.53	334.86	10.54	-61.99
CC(C)[NH+]1CCN(C2=CC=C(C(=O)N3CCC[C@@H]4C[C@@]43C(=O)[O-])C=C2)CC1	REAL300004190919	0	56	0.0	-99.53	401.86	10.55	-88.98
O=C([O-])[C@]12C[C@H]1CCCN2C(=O)C1=CN(C2=CC=[NH+]C=C2)N=C1	REAL300004190927	1	39	0.0	-88.03	313.02	8.17	-79.86
CC1C[N@H+](CC2=CC=CC=C2)CC1C(=O)N1CCC[C@@H]2C[C@@]21C(=O)[O-]	REAL300004190953	0	51	0.0	-87.44	379.66	11.88	-75.56
CC1C[N@@H+](CC2=CC=CC=C2)CC1C(=O)N1CCC[C@@H]2C[C@@]21C(=O)[O-]	REAL300004190953	1	51	0.0	-76.02	376.45	12.05	-63.97
C[NH+](C)CCOC1=CC=C(C=CC(=O)N2CCC[C@@H]3C[C@@]32C(=O)[O-])C=C1	REAL300004190970	0	52	0.0	-97.91	399.17	11.58	-86.33
O=C([O-])[C@]12C[C@H]1CCCN2C(=O)C1=CC=C(C[NH+]2CCCCC2)O1	REAL300004190984	0	48	0.0	-93.50	359.55	10.77	-82.73
C[N@@H+]1CC(C(=O)N2CCC[C@@H]3C[C@@]32C(=O)[O-])C(C(F)(F)F)C1	REAL300004191268	0	41	0.0	-85.38	311.34	8.12	-77.26
C[N@H+]1CC(C(=O)N2CCC[C@@H]3C[C@@]32C(=O)[O-])C(C(F)(F)F)C1	REAL300004191268	1	41	0.0	-73.75	311.82	8.20	-65.55
C[NH+](C)CCC1=CC=CC(C(=O)N2CCC[C@@H]3C[C@@]32C(=O)[O-])=C1	REAL300004191600	0	47	0.0	-89.40	356.30	11.02	-78.38
C[NH+](C)CCOC1=CC=C(C(=O)N2CCC[C@@H]3C[C@@]32C(=O)[O-])C=C1	REAL300004191605	0	48	0.0	-101.16	364.85	10.02	-91.14
O=C([O-])[C@]12C[C@H]1CCCN2C(=O)CC1CC[NH+](CC2=CC=CC=C2)CC1	REAL300004191673	0	54	0.0	-81.93	397.54	12.91	-69.02
CC1C[N@H+](CC2=CC=C(C(=O)N3CCC[C@@H]4C[C@@]43C(=O)[O-])C=C2)CCO1	REAL300004191675	1	52	0.0	-102.47	386.56	10.42	-92.05
CC1C[N@@H+](CC2=CC=C(C(=O)N3CCC[C@@H]4C[C@@]43C(=O)[O-])C=C2)CCO1	REAL300004191675	1	52	0.0	-102.00	387.15	10.41	-91.59
CC(C)C[N@@H+]1CCCC(C(=O)N2CCC[C@@H]3C[C@@]32C(=O)[O-])C1	REAL300004191734	0	50	0.0	-64.56	349.46	10.72	-53.84
CC(C)C[N@H+]1CCCC(C(=O)N2CCC[C@@H]3C[C@@]32C(=O)[O-])C1	REAL300004191734	1	50	0.0	-76.19	355.29	10.59	-65.60
C[C@@H]1C[C@H](C(=O)[O-])CCN1C(=O)C1CC[NH+](CC2=CC=CC=C2)CC1	REAL300004192803	0	53	0.0	-75.96	384.79	11.28	-64.68
CC1=[NH+]C=C2CCC(C(=O)N3CC[C@@H](C(=O)[O-])C[C@H]3C)CN12	REAL300004194091	1	45	0.0	-63.74	331.60	8.77	-54.97
CC1=NC(C[NH+]2CCC(C(=O)N3CC[C@@H](C(=O)[O-])C[C@H]3C)CC2)=CS1	REAL300004194143	1	52	0.0	-72.33	390.56	8.97	-63.36
C[C@@H]1C[C@H](C(=O)[O-])CCN1C(=O)CCC1=CC=C(OCC[NH+](C)C)C=C1	REAL300004194205	0	56	0.0	-72.23	421.33	11.08	-61.15
C[C@@H]1C[C@H](C(=O)[O-])CCN1C(=O)C1=CC=CC(C[N@H+](C)CC2=CC=CC=C2)=C1	REAL300004194211	0	56	0.0	-75.30	421.86	13.07	-62.23
C[C@@H]1C[C@H](C(=O)[O-])CCN1C(=O)C1=CC=CC(C[N@@H+](C)CC2=CC=CC=C2)=C1	REAL300004194211	1	56	0.0	-75.97	421.87	13.07	-62.90
C[C@@H]1C[C@H](C(=O)[O-])CCN1C(=O)C1(C[NH+](C)C)CCCCC1	REAL300004194279	0	52	0.0	-60.51	342.04	8.98	-51.53
C[C@@H]1C[C@H](C(=O)[O-])CCN1C(=O)CC[N@H+](C)C1CCCCC1	REAL300004194281	0	52	0.0	-68.28	365.63	9.91	-58.37
C[C@@H]1C[C@H](C(=O)[O-])CCN1C(=O)CC[N@@H+](C)C1CCCCC1	REAL300004194281	1	52	0.0	-68.91	365.64	9.93	-58.98
C[C@@H]1C[C@H](C(=O)[O-])CCN1C(=O)C1=CC=C(NC2=CC=[NH+]C=C2)C=C1	REAL300004194340	0	46	0.0	-73.51	354.12	8.56	-64.95
C[C@@H]1C[C@H](C(=O)[O-])CCN1C(=O)C1CCC([NH+]2CCOCC2)CC1	REAL300004194359	0	54	0.0	-71.74	374.20	8.31	-63.43
C[C@@H]1C[C@H](C(=O)[O-])CCN1C(=O)CCCC[NH+]1CCOCC1	REAL300004194383	1	50	0.0	-72.26	365.48	7.91	-64.35
CC[N@H+](CC1=CC=C(C(=O)N2CC[C@@H](C(=O)[O-])C[C@H]2C)C=C1)C(C)C	REAL300004194384	0	55	0.0	-73.44	393.70	11.06	-62.38
CC[N@@H+](CC1=CC=C(C(=O)N2CC[C@@H](C(=O)[O-])C[C@H]2C)C=C1)C(C)C	REAL300004194384	1	55	0.0	-71.74	398.75	11.31	-60.43
C[C@@H]1C[C@H](C(=O)[O-])CCN1C(=O)C1CC[N@H+](CC2=CC=CC=C2)C1	REAL300004194401	0	50	0.0	-70.23	366.25	10.51	-59.72
C[C@@H]1C[C@H](C(=O)[O-])CCN1C(=O)C1CC[N@@H+](CC2=CC=CC=C2)C1	REAL300004194401	1	50	0.0	-68.70	368.84	10.65	-58.05
C[C@@H]1C[C@H](C(=O)[O-])CCN1C(=O)C1CC[NH+](C2CCSC2)CC1	REAL300004194402	0	51	0.0	-74.72	366.25	9.94	-64.78
C[C@@H]1C[C@H](C(=O)[O-])CCN1C(=O)CC1([NH+]2CCOCC2)CCCC1	REAL300004194424	0	54	0.0	-69.46	362.39	8.21	-61.25
CC(C(=O)N1CC[C@@H](C(=O)[O-])C[C@H]1C)[N@H+](C)CC1=CC=CC=C1	REAL300004194427	0	49	0.0	-68.52	360.41	10.23	-58.29
CC(C(=O)N1CC[C@@H](C(=O)[O-])C[C@H]1C)[N@@H+](C)CC1=CC=CC=C1	REAL300004194427	1	49	0.0	-66.61	359.39	10.19	-56.42
C[C@@H]1C[C@H](C(=O)[O-])CCN1C(=O)C1CCC[N@H+](CCC2=CC=CC=C2)C1	REAL300004194435	0	56	0.0	-74.65	407.76	12.16	-62.49
C[C@@H]1C[C@H](C(=O)[O-])CCN1C(=O)C1CCC[N@@H+](CCC2=CC=CC=C2)C1	REAL300004194435	1	56	0.0	-71.65	410.36	12.27	-59.38
C[C@@H]1C[C@H](C(=O)[O-])CCN1C(=O)C1=CC=C(C[NH+](C)C)N=C1	REAL300004194452	0	45	0.0	-73.97	340.92	7.92	-66.05
CCC[NH+](CCC)CCCC(=O)N1CC[C@@H](C(=O)[O-])C[C@H]1C	REAL300004194459	0	54	0.0	-70.21	384.90	10.27	-59.94
C[C@@H]1C[C@H](C(=O)[O-])CCN1C(=O)C1=CC=C(C[NH+]2CCCC2)C=C1	REAL300004194477	0	50	0.0	-76.94	367.69	10.51	-66.43
C[C@@H]1C[C@H](C(=O)[O-])CCN1C(=O)C1=CC=CC(C[NH+]2CCCCC2)=C1	REAL300004194482	0	53	0.0	-71.27	386.74	11.33	-59.94
CCC(C(=O)N1CC[C@@H](C(=O)[O-])C[C@H]1C)[N@@H+]1CCOC(CC)C1	REAL300004194485	1	53	0.0	-62.69	373.07	8.38	-54.31
CCC(C(=O)N1CC[C@@H](C(=O)[O-])C[C@H]1C)[N@H+]1CCOC(CC)C1	REAL300004194485	1	53	0.0	-64.22	360.12	8.09	-56.13
CCN1CCC([NH+]2CCC(C(=O)N3CC[C@@H](C(=O)[O-])C[C@H]3C)CC2)CC1	REAL300004194488	0	61	0.0	-74.23	415.36	8.83	-65.40
CC1C[NH+](CC2=CC=C(C(=O)N3CC[C@@H](C(=O)[O-])C[C@H]3C)C=C2)CC(C)O1	REAL300004194495	1	57	0.0	-79.79	420.47	10.43	-69.36
C[C@@H]1C[C@H](C(=O)[O-])CCN1C(=O)CC1C[N@H+](CC2=CC=CC=C2)CCO1	REAL300004194504	1	54	0.0	-77.66	402.19	10.78	-66.88
C[C@@H]1C[C@H](C(=O)[O-])CCN1C(=O)CC1C[N@@H+](CC2=CC=CC=C2)CCO1	REAL300004194504	1	54	0.0	-74.48	401.58	10.75	-63.73
CC1=C(C(=O)N2CC[C@@H](C(=O)[O-])C[C@H]2C)C=NN1C1=CC=[NH+]C=C1	REAL300004194518	1	44	0.0	-76.76	339.28	7.82	-68.94
C[C@@H]1C[C@H](C(=O)[O-])CCN1C(=O)C1=CC=C(C[NH+]2CCCCC2)C=C1	REAL300004194521	0	53	0.0	-77.17	385.01	11.27	-65.90
C[C@@H]1C[C@H](C(=O)[O-])CCN1C(=O)C1=NOC(C[NH+]2CCCC2)=C1	REAL300004194532	1	46	0.0	-74.96	349.36	8.82	-66.14
C[C@@H]1C[C@H](C(=O)[O-])CCN1C(=O)C1=CC=C(CC[NH+](C)C)C=C1	REAL300004194533	0	49	0.0	-78.58	367.66	10.33	-68.25
C[C@@H]1C[C@H](C(=O)[O-])CCN1C(=O)C1C[N@H+](CC2=CC=CC=C2)CCO1	REAL300004194537	1	51	0.0	-74.70	370.26	9.78	-64.92
C[C@@H]1C[C@H](C(=O)[O-])CCN1C(=O)C1C[N@@H+](CC2=CC=CC=C2)CCO1	REAL300004194537	1	51	0.0	-78.73	377.86	9.98	-68.75
CC(C(=O)N1CC[C@@H](C(=O)[O-])C[C@H]1C)[NH+]1CCC(CC2=CC=CC=C2)CC1	REAL300004194546	0	59	0.0	-63.47	423.43	12.69	-50.78
CC(C(=O)N1CC[C@@H](C(=O)[O-])C[C@H]1C)[NH+]1CCSCC1	REAL300004194568	1	44	0.0	-63.82	322.36	8.15	-55.67
C[C@@H]1C[C@H](C(=O)[O-])CCN1C(=O)C[N@H+](C)CCC1=CC=CC=C1	REAL300004194575	0	49	0.0	-70.60	367.02	10.74	-59.86
C[C@@H]1C[C@H](C(=O)[O-])CCN1C(=O)C[N@@H+](C)CCC1=CC=CC=C1	REAL300004194575	1	49	0.0	-70.45	366.34	10.72	-59.73
COCCOCC[N@H+](C)CCC(=O)N1CC[C@@H](C(=O)[O-])C[C@H]1C	REAL300004194576	0	53	0.0	-70.42	395.33	6.96	-63.46
COCCOCC[N@@H+](C)CCC(=O)N1CC[C@@H](C(=O)[O-])C[C@H]1C	REAL300004194576	1	53	0.0	-69.17	395.40	6.95	-62.22
C[C@@H]1C[C@H](C(=O)[O-])CCN1C(=O)CCC[NH+]1CCN(C2=CC=CC=C2)CC1	REAL300004194583	0	58	0.0	-73.91	421.56	10.48	-63.43
C[C@@H]1C[C@H](C(=O)[O-])CCN1C(=O)C[N@H+](C)C1CCSC1	REAL300004194605	0	44	0.0	-72.81	327.12	8.55	-64.26
C[C@@H]1C[C@H](C(=O)[O-])CCN1C(=O)C[N@@H+](C)C1CCSC1	REAL300004194605	1	44	0.0	-72.00	327.20	8.56	-63.44
CC(C)[NH+]1CCN(CCC(=O)N2CC[C@@H](C(=O)[O-])C[C@H]2C)CC1	REAL300004194615	0	54	0.0	-66.36	382.60	7.51	-58.85
CC(C)N1CC[NH+](CCC(=O)N2CC[C@@H](C(=O)[O-])C[C@H]2C)CC1	REAL300004194615	1	54	0.0	-68.70	379.09	7.31	-61.39
CC(C)[NH+]1CCN(CCCC(=O)N2CC[C@@H](C(=O)[O-])C[C@H]2C)CC1	REAL300004194616	0	57	0.0	-69.36	404.67	8.34	-61.02
CC(C)N1CC[NH+](CCCC(=O)N2CC[C@@H](C(=O)[O-])C[C@H]2C)CC1	REAL300004194616	1	57	0.0	-69.56	403.39	8.28	-61.28
C[C@@H]1C[C@H](C(=O)[O-])CCN1C(=O)C1=CN(CC[NH+](C)C)N=C1	REAL300004194618	0	46	0.0	-76.43	348.29	7.46	-68.97
CC1=CC=CC(N2CC[NH+](CCC(=O)N3CC[C@@H](C(=O)[O-])C[C@H]3C)CC2)=C1	REAL300004194621	0	58	0.0	-73.05	421.48	10.34	-62.71
C[C@@H]1C[C@H](C(=O)[O-])CCN1C(=O)CC[NH+]1CCN(C2=CC=CC=C2)CC1	REAL300004194623	0	55	0.0	-73.13	400.04	9.67	-63.46
C[C@@H]1C[C@H](C(=O)[O-])CCN1C(=O)C1CCC[N@H+](CC2=CC=CN=C2)C1	REAL300004194626	0	52	0.0	-68.91	373.30	9.58	-59.33
C[C@@H]1C[C@H](C(=O)[O-])CCN1C(=O)C1CCC[N@@H+](CC2=CC=CN=C2)C1	REAL300004194626	1	52	0.0	-72.39	379.87	9.50	-62.89
CC(C(=O)N1CC[C@@H](C(=O)[O-])C[C@H]1C)[N@@H+]1CCC2=CC=CC=C2C1	REAL300004194631	0	50	0.0	-65.82	361.98	10.58	-55.24
CC(C(=O)N1CC[C@@H](C(=O)[O-])C[C@H]1C)[N@H+]1CCC2=CC=CC=C2C1	REAL300004194631	1	50	0.0	-65.19	357.87	10.52	-54.67
CC(C(=O)N1CC[C@@H](C(=O)[O-])C[C@H]1C)[NH+]1CCN(C2=CC=C(F)C=C2)CC1	REAL300004194633	1	55	0.0	-67.18	400.13	9.43	-57.75
C[C@@H]1C[C@H](C(=O)[O-])CCN1C(=O)CC1CC[N@H+](CC2=CC=CC=C2)C1	REAL300004194650	0	53	0.0	-74.54	390.71	11.52	-63.02
C[C@@H]1C[C@H](C(=O)[O-])CCN1C(=O)CC1CC[N@@H+](CC2=CC=CC=C2)C1	REAL300004194650	1	53	0.0	-72.26	393.52	11.58	-60.68
C[C@@H]1C[C@H](C(=O)[O-])CCN1C(=O)C1=NN(CC[NH+](C)C)C=C1	REAL300004194661	0	46	0.0	-78.30	348.94	8.12	-70.18
C[C@@H]1C[C@H](C(=O)[O-])CCN1C(=O)C1=CC=NN1CC[NH+](C)C	REAL300004194662	0	46	0.0	-62.40	344.11	7.50	-54.90
CCC1=[NH+]C=CN1C(C)CC(=O)N1CC[C@@H](C(=O)[O-])C[C@H]1C	REAL300004194663	1	47	0.0	-62.84	353.14	9.56	-53.28
C[C@@H]1C[C@H](C(=O)[O-])CCN1C(=O)C1=NNC(C2CCC[N@@H+]2C)=C1	REAL300004194666	1	47	0.0	-77.06	350.79	7.62	-69.44
C[C@@H]1C[C@H](C(=O)[O-])CCN1C(=O)C1=NNC(C2CCC[N@H+]2C)=C1	REAL300004194666	1	47	0.0	-75.84	345.80	7.14	-68.70
C[C@@H]1C[C@H](C(=O)[O-])CCN1C(=O)C1CCC[N@H+](CC2=CC=CC(F)=C2)C1	REAL300004194674	0	53	0.0	-74.05	391.54	11.35	-62.70
C[C@@H]1C[C@H](C(=O)[O-])CCN1C(=O)C1CCC[N@@H+](CC2=CC=CC(F)=C2)C1	REAL300004194674	1	53	0.0	-72.55	391.32	11.33	-61.22
C[C@@H]1C[C@H](C(=O)[O-])CCN1C(=O)CC[NH+]1CCN(C2=CC=CC=N2)CC1	REAL300004194678	0	54	0.0	-72.27	397.79	9.10	-63.17
C[C@@H]1C[C@H](C(=O)[O-])CCN1C(=O)C1CC[N@@H+](C2CCCCC2)C1	REAL300004194714	0	53	0.0	-67.89	369.12	10.04	-57.85
C[C@@H]1C[C@H](C(=O)[O-])CCN1C(=O)C1CC[N@H+](C2CCCCC2)C1	REAL300004194714	1	53	0.0	-67.46	369.53	10.07	-57.39
C[C@@H]1C[C@H](C(=O)[O-])CCN1C(=O)C1=CC=CC(CN2CC[NH+](C)CC2)=C1	REAL300004194739	0	55	0.0	-68.09	402.08	8.85	-59.24
C[C@@H]1C[C@H](C(=O)[O-])CCN1C(=O)C1=CC=C(CN2CC[NH+](C)CC2)C=C1	REAL300004194740	0	55	0.0	-73.32	402.07	8.84	-64.48
C[C@@H]1C[C@H](C(=O)[O-])CCN1C(=O)C1=CC=C(C[NH+]2CCN(C)CC2)C=C1	REAL300004194740	1	55	0.0	-78.11	401.54	8.72	-69.39
CC[NH+](CC)CCOC1=CC=C(C(=O)N2CC[C@@H](C(=O)[O-])C[C@H]2C)C=C1	REAL300004194741	0	56	0.0	-75.28	408.41	10.55	-64.73
C[C@@H]1C[C@H](C(=O)[O-])CCN1C(=O)C1=CC=C(C[NH+]2CCC(CO)CC2)C=C1	REAL300004194818	0	57	0.0	-81.08	416.69	8.57	-72.51
C[C@@H]1C[C@H](C(=O)[O-])CCN1C(=O)C1=CC=CC(C[NH+](C)C)=C1	REAL300004194822	0	46	0.0	-72.87	345.23	9.48	-63.39
C[C@@H]1C[C@H](C(=O)[O-])CCN1C(=O)C1CCC[N@H+](CC2=CC=CC=C2)C1	REAL300004194823	0	53	0.0	-66.07	378.83	11.45	-54.62
C[C@@H]1C[C@H](C(=O)[O-])CCN1C(=O)C1CCC[N@@H+](CC2=CC=CC=C2)C1	REAL300004194823	1	53	0.0	-67.23	379.11	11.54	-55.69
CC[NH+]1CCN(CCC(=O)N2CC[C@@H](C(=O)[O-])C[C@H]2C)CC1	REAL300004194864	0	51	0.0	-69.14	366.50	7.01	-62.13
CCN1CC[NH+](CCC(=O)N2CC[C@@H](C(=O)[O-])C[C@H]2C)CC1	REAL300004194864	1	51	0.0	-68.73	364.69	6.87	-61.86
CC(C)C1=[NH+]C=CN1CCC(=O)N1CC[C@@H](C(=O)[O-])C[C@H]1C	REAL300004194870	1	47	0.0	-61.58	352.66	9.47	-52.11
C[C@@H]1C[C@H](C(=O)[O-])CCN1C(=O)C1=CC=C2NC3=C(C[N@H+](C)CC3)C2=C1	REAL300004194917	1	51	0.0	-76.90	378.53	9.82	-67.08
C[C@@H]1C[C@H](C(=O)[O-])CCN1C(=O)C1=CC=C2NC3=C(C[N@@H+](C)CC3)C2=C1	REAL300004194917	1	51	0.0	-76.86	377.88	9.79	-67.07
CC[NH+](CC)CC1=CC=C(C(=O)N2CC[C@@H](C(=O)[O-])C[C@H]2C)O1	REAL300004194957	0	49	0.0	-71.81	360.65	9.26	-62.55
CC1=CC=C(N2CCC(C(=O)N3CC[C@@H](C(=O)[O-])C[C@H]3C)CC2)[NH+]=C1	REAL300004194958	1	52	0.0	-66.92	377.82	9.02	-57.90
C[C@@H]1C[C@H](C(=O)[O-])CCN1C(=O)C[N@H+](C)CC1=CC=CC=C1	REAL300004194959	1	46	0.0	-70.33	344.59	9.89	-60.44
C[C@@H]1C[C@H](C(=O)[O-])CCN1C(=O)C[N@@H+](C)CC1=CC=CC=C1	REAL300004194959	1	46	0.0	-70.19	343.86	9.87	-60.32
CC(C)[NH+]1CCN(C2=CC=C(C(=O)N3CC[C@@H](C(=O)[O-])C[C@H]3C)C=C2)CC1	REAL300004194962	0	58	0.0	-77.72	407.53	9.55	-68.17
C[C@@H]1C[C@H](C(=O)[O-])CCN1C(=O)C1=CN(C2=CC=[NH+]C=C2)N=C1	REAL300004194971	1	41	0.0	-76.18	323.28	7.39	-68.79
CC1C[N@H+](CC2=CC=CC=C2)CC1C(=O)N1CC[C@@H](C(=O)[O-])C[C@H]1C	REAL300004194998	0	53	0.0	-64.54	387.52	11.16	-53.38
CC1C[N@@H+](CC2=CC=CC=C2)CC1C(=O)N1CC[C@@H](C(=O)[O-])C[C@H]1C	REAL300004194998	1	53	0.0	-74.22	388.83	11.13	-63.09
C[C@@H]1C[C@H](C(=O)[O-])CCN1C(=O)C=CC1=CC=C(OCC[NH+](C)C)C=C1	REAL300004195015	0	54	0.0	-75.45	408.53	10.78	-64.67
C[C@@H]1C[C@H](C(=O)[O-])CCN1C(=O)C1=CC=C(C[NH+]2CCCCC2)O1	REAL300004195029	0	50	0.0	-71.79	368.88	9.87	-61.92
C[C@@H]1C[C@H](C(=O)[O-])CCN1C(=O)C1C[N@H+](C)CC1C(F)(F)F	REAL300004195323	0	43	0.0	-77.26	318.12	8.53	-68.73
C[C@@H]1C[C@H](C(=O)[O-])CCN1C(=O)C1C[N@@H+](C)CC1C(F)(F)F	REAL300004195323	1	43	0.0	-70.74	317.23	8.06	-62.68
C[C@@H]1C[C@H](C(=O)[O-])CCN1C(=O)C1=CC=CC(CC[NH+](C)C)=C1	REAL300004195663	0	49	0.0	-74.29	366.03	10.27	-64.02
C[C@@H]1C[C@H](C(=O)[O-])CCN1C(=O)C1=CC=C(OCC[NH+](C)C)C=C1	REAL300004195668	0	50	0.0	-76.39	374.97	9.27	-67.12
C[C@@H]1C[C@H](C(=O)[O-])CCN1C(=O)CC1CC[NH+](CC2=CC=CC=C2)CC1	REAL300004195740	0	56	0.0	-71.70	407.34	12.24	-59.46
CC1C[N@H+](CC2=CC=C(C(=O)N3CC[C@@H](C(=O)[O-])C[C@H]3C)C=C2)CCO1	REAL300004195742	1	54	0.0	-78.10	391.33	9.59	-68.51
CC1C[N@@H+](CC2=CC=C(C(=O)N3CC[C@@H](C(=O)[O-])C[C@H]3C)C=C2)CCO1	REAL300004195742	1	54	0.0	-79.72	399.30	9.69	-70.03
CC1=[NH+]C=C2C=CC(C(=O)N3CC[C@@H](C(=O)[O-])C[C@H]3C)=CN21	REAL300004195766	0	41	0.0	-65.83	316.80	9.20	-56.63
CC(C)C[N@@H+]1CCCC(C(=O)N2CC[C@@H](C(=O)[O-])C[C@H]2C)C1	REAL300004195803	0	52	0.0	-63.19	358.71	10.00	-53.19
CC(C)C[N@H+]1CCCC(C(=O)N2CC[C@@H](C(=O)[O-])C[C@H]2C)C1	REAL300004195803	1	52	0.0	-64.24	359.12	9.97	-54.27
O=C([O-])C1CCN(C(=O)C2CC[NH+](C3CC3)CC2)C(C2CCCO2)C1	REAL300004197677	0	55	0.0	-70.27	383.93	10.35	-59.92
CC1=[NH+]C=C2CCC(C(=O)N3CCC(C(=O)[O-])CC3C3CCCO3)CN12	REAL300004197701	1	53	0.0	-65.82	382.38	10.16	-55.66
CC(C(=O)N1CCC(C(=O)[O-])CC1C1CCCO1)N1CC[NH+](C)CC1	REAL300004197764	1	56	0.0	-73.67	400.67	6.68	-66.99
C[N@@H+]1CCCC[C@H]1C(=O)N1CCC(C(=O)[O-])CC1C1CCCO1	REAL300004197794	0	51	0.0	-59.46	355.25	9.15	-50.31
C[N@H+]1CCCC[C@H]1C(=O)N1CCC(C(=O)[O-])CC1C1CCCO1	REAL300004197794	1	51	0.0	-77.98	355.09	7.88	-70.10
C[NH+]1CCC(C(=O)N2CCC(C(=O)[O-])CC2C2CCCO2)CC1	REAL300004197855	0	51	0.0	-69.93	361.37	9.18	-60.75
O=C([O-])C1CCN(C(=O)C2=CN3C=[NH+]C=C3C=C2)C(C2CCCO2)C1	REAL300004197882	0	46	0.0	-73.89	337.06	10.31	-63.58
C[NH+](C)CC1(C(=O)N2CCC(C(=O)[O-])CC2C2CCCO2)CCCCC1	REAL300004197910	0	60	0.0	-76.64	390.77	10.08	-66.56
C[N@H+](CCC(=O)N1CCC(C(=O)[O-])CC1C1CCCO1)C1CCCCC1	REAL300004197914	0	60	0.0	-72.21	416.14	11.36	-60.85
C[N@@H+](CCC(=O)N1CCC(C(=O)[O-])CC1C1CCCO1)C1CCCCC1	REAL300004197914	1	60	0.0	-67.12	421.48	10.15	-56.97
C[N@@H+]1CCCC1C(=O)N1CCC(C(=O)[O-])CC1C1CCCO1	REAL300004197927	0	48	0.0	-60.69	337.95	8.16	-52.53
C[N@H+]1CCCC1C(=O)N1CCC(C(=O)[O-])CC1C1CCCO1	REAL300004197927	1	48	0.0	-61.85	346.41	7.35	-54.50
C[NH+]1CCC(C(=O)N2CCC(C(=O)[O-])CC2C2CCCO2)CC1	REAL300004197972	0	51	0.0	-69.93	361.37	9.18	-60.75
O=C([O-])C1CCN(C(=O)C2=CC=C(NC3=CC=[NH+]C=C3)C=C2)C(C2CCCO2)C1	REAL300004197975	0	54	0.0	-75.70	398.67	9.87	-65.83
O=C([O-])C1CCN(C(=O)C2CCC([NH+]3CCOCC3)CC2)C(C2CCCO2)C1	REAL300004197986	0	62	0.0	-75.24	424.67	9.61	-65.63
CC1=[NH+]C=CN1CCCC(=O)N1CCC(C(=O)[O-])CC1C1CCCO1	REAL300004198016	1	52	0.0	-68.31	388.70	10.67	-57.64
O=C([O-])C1CCN(C(=O)CCCC[NH+]2CCOCC2)C(C2CCCO2)C1	REAL300004198017	1	58	0.0	-75.70	416.00	9.36	-66.34
C[N@@H+]1CCC[C@@H]1C(=O)N1CCC(C(=O)[O-])CC1C1CCCO1	REAL300004198021	0	48	0.0	-63.54	342.85	7.13	-56.41
C[N@H+]1CCC[C@@H]1C(=O)N1CCC(C(=O)[O-])CC1C1CCCO1	REAL300004198021	1	48	0.0	-70.92	341.82	7.38	-63.54
O=C([O-])C1CCN(C(=O)C2CC[N@H+](CC3=CC=CC=C3)C2)C(C2CCCO2)C1	REAL300004198054	0	58	0.0	-72.19	417.82	11.99	-60.20
O=C([O-])C1CCN(C(=O)C2CC[N@@H+](CC3=CC=CC=C3)C2)C(C2CCCO2)C1	REAL300004198054	1	58	0.0	-68.42	424.47	10.83	-57.59
O=C([O-])C1CCN(C(=O)C2CC[NH+](C3CCSC3)CC2)C(C2CCCO2)C1	REAL300004198055	0	59	0.0	-76.79	414.30	11.11	-65.68
O=C([O-])C1CCN(C(=O)CC2([NH+]3CCOCC3)CCCC2)C(C2CCCO2)C1	REAL300004198077	0	62	0.0	-67.94	420.36	8.42	-59.52
CCC(C(=O)N1CCC(C(=O)[O-])CC1C1CCCO1)[NH+](CC)CC	REAL300004198081	0	56	0.0	-56.35	383.96	8.72	-47.63
CC(C(=O)N1CCC(C(=O)[O-])CC1C1CCCO1)[N@H+](C)CC1=CC=CC=C1	REAL300004198083	0	57	0.0	-63.99	415.80	10.40	-53.59
CC(C(=O)N1CCC(C(=O)[O-])CC1C1CCCO1)[N@@H+](C)CC1=CC=CC=C1	REAL300004198083	1	57	0.0	-69.36	410.45	11.58	-57.78
C[NH+](C)CC1=CC=C(C(=O)N2CCC(C(=O)[O-])CC2C2CCCO2)C=N1	REAL300004198102	0	53	0.0	-78.42	394.99	8.29	-70.13
CCC[NH+](CCC)CCCC(=O)N1CCC(C(=O)[O-])CC1C1CCCO1	REAL300004198105	0	62	0.0	-72.76	435.98	11.68	-61.08
CC(C)C1=[NH+]C=CN1CC(=O)N1CCC(C(=O)[O-])CC1C1CCCO1	REAL300004198114	1	52	0.0	-59.61	385.43	10.38	-49.23
O=C([O-])C1CCN(C(=O)C2=CC=C(C[NH+]3CCCC3)C=C2)C(C2CCCO2)C1	REAL300004198127	0	58	0.0	-74.89	413.90	11.90	-62.99
C[NH+](C)CC1(C(=O)N2CCC(C(=O)[O-])CC2C2CCCO2)CC1	REAL300004198133	0	51	0.0	-66.98	369.37	7.92	-59.06
C[NH+](C)CCCCC(=O)N1CCC(C(=O)[O-])CC1C1CCCO1	REAL300004198140	0	53	0.0	-73.96	383.09	9.91	-64.05
CC1=C(C(=O)N2CCC(C(=O)[O-])CC2C2CCCO2)C=NN1C1=CC=[NH+]C=C1	REAL300004198157	1	52	0.0	-76.25	401.14	8.10	-68.15
O=C([O-])C1CCN(C(=O)C2=NOC(C[NH+]3CCCC3)=C2)C(C2CCCO2)C1	REAL300004198169	1	54	0.0	-80.94	399.89	9.04	-71.90
C[NH+](C)CCC1=CC=C(C(=O)N2CCC(C(=O)[O-])CC2C2CCCO2)C=C1	REAL300004198170	0	57	0.0	-77.11	411.57	11.59	-65.52
CNC1=[NH+]C(C)=CC=C1C(=O)N1CCC(C(=O)[O-])CC1C1CCCO1	REAL300004198175	1	50	0.0	-59.28	376.41	7.18	-52.10
CCC[N@H+](C)CC(=O)N1CCC(C(=O)[O-])CC1C1CCCO1	REAL300004198182	0	50	0.0	-63.27	362.24	7.90	-55.37
CCC[N@@H+](C)CC(=O)N1CCC(C(=O)[O-])CC1C1CCCO1	REAL300004198182	1	50	0.0	-69.01	356.96	9.01	-60.00
C[N@H+](CC(=O)N1CCC(C(=O)[O-])CC1C1CCCO1)C1CCC1	REAL300004198196	0	51	0.0	-65.98	363.95	9.59	-56.39
C[N@@H+](CC(=O)N1CCC(C(=O)[O-])CC1C1CCCO1)C1CCC1	REAL300004198196	1	51	0.0	-62.46	365.79	9.55	-52.91
CC(C(=O)N1CCC(C(=O)[O-])CC1C1CCCO1)[NH+]1CCSCC1	REAL300004198216	1	52	0.0	-61.36	378.50	8.28	-53.08
C[N@H+](CC(=O)N1CCC(C(=O)[O-])CC1C1CCCO1)CC(C)(C)C	REAL300004198219	0	56	0.0	-63.57	388.66	10.06	-53.51
C[N@@H+](CC(=O)N1CCC(C(=O)[O-])CC1C1CCCO1)CC(C)(C)C	REAL300004198219	1	56	0.0	-68.41	387.48	10.14	-58.27
C[N@H+](CCC1=CC=CC=C1)CC(=O)N1CCC(C(=O)[O-])CC1C1CCCO1	REAL300004198221	0	57	0.0	-72.73	416.87	12.04	-60.69
C[N@@H+](CCC1=CC=CC=C1)CC(=O)N1CCC(C(=O)[O-])CC1C1CCCO1	REAL300004198221	1	57	0.0	-70.95	415.82	11.92	-59.03
COCCOCC[N@H+](C)CCC(=O)N1CCC(C(=O)[O-])CC1C1CCCO1	REAL300004198222	0	61	0.0	-67.92	451.23	7.18	-60.74
COCCOCC[N@@H+](C)CCC(=O)N1CCC(C(=O)[O-])CC1C1CCCO1	REAL300004198222	1	61	0.0	-72.23	445.91	8.40	-63.83
CC[C@@H](C(=O)N1CCC(C(=O)[O-])CC1C1CCCO1)[NH+](C)C	REAL300004198225	0	50	0.0	-64.27	353.13	7.55	-56.72
C[N@@H+]1CCCC(O)(CC(=O)N2CCC(C(=O)[O-])CC2C2CCCO2)C1	REAL300004198227	0	55	0.0	-74.04	382.56	6.85	-67.19
C[N@H+]1CCCC(O)(CC(=O)N2CCC(C(=O)[O-])CC2C2CCCO2)C1	REAL300004198227	1	55	0.0	-75.19	378.86	6.91	-68.28
CCCCCC[N@H+](C)CC(=O)N1CCC(C(=O)[O-])CC1C1CCCO1	REAL300004198239	0	59	0.0	-69.89	421.46	11.36	-58.53
CCCCCC[N@@H+](C)CC(=O)N1CCC(C(=O)[O-])CC1C1CCCO1	REAL300004198239	1	59	0.0	-68.08	420.41	11.24	-56.84
O=C([O-])C1CCN(C(=O)C2=CC3=C[NH+]=CN3C=C2)C(C2CCCO2)C1	REAL300004198253	1	46	0.0	-78.36	337.10	10.38	-67.98
C[N@H+](CC(=O)N1CCC(C(=O)[O-])CC1C1CCCO1)C1CCSC1	REAL300004198262	0	52	0.0	-71.89	377.23	9.85	-62.04
C[N@@H+](CC(=O)N1CCC(C(=O)[O-])CC1C1CCCO1)C1CCSC1	REAL300004198262	1	52	0.0	-74.22	377.00	9.86	-64.36
CC(C)[NH+]1CCN(CCC(=O)N2CCC(C(=O)[O-])CC2C2CCCO2)CC1	REAL300004198277	0	62	0.0	-66.70	435.03	8.91	-57.79
CC(C)N1CC[NH+](CCC(=O)N2CCC(C(=O)[O-])CC2C2CCCO2)CC1	REAL300004198277	1	62	0.0	-71.99	429.57	8.75	-63.24
CC(C)[NH+]1CCN(CCCC(=O)N2CCC(C(=O)[O-])CC2C2CCCO2)CC1	REAL300004198278	0	65	0.0	-66.95	454.75	8.15	-58.80
CC(C)N1CC[NH+](CCCC(=O)N2CCC(C(=O)[O-])CC2C2CCCO2)CC1	REAL300004198278	1	65	0.0	-68.95	456.18	8.31	-60.64
O=C([O-])C1CCN(C(=O)C2CCCC3CCC[N@@H+]32)C(C2CCCO2)C1	REAL300004198279	0	55	0.0	-71.28	377.83	8.73	-62.55
O=C([O-])C1CCN(C(=O)C2CCCC3CCC[N@H+]32)C(C2CCCO2)C1	REAL300004198279	1	55	0.0	-55.03	381.59	9.26	-45.77
C[NH+](C)CCN1C=C(C(=O)N2CCC(C(=O)[O-])CC2C2CCCO2)C=N1	REAL300004198281	0	54	0.0	-79.97	399.46	7.59	-72.38
CC(C(=O)N1CCC(C(=O)[O-])CC1C1CCCO1)[N@@H+]1CCC2=CC=CC=C2C1	REAL300004198289	1	58	0.0	-70.50	406.80	11.33	-59.17
CC(C(=O)N1CCC(C(=O)[O-])CC1C1CCCO1)[N@H+]1CCC2=CC=CC=C2C1	REAL300004198289	1	58	0.0	-62.61	412.01	11.96	-50.65
C[NH+](C)CCN1C=CC(C(=O)N2CCC(C(=O)[O-])CC2C2CCCO2)=N1	REAL300004198316	0	54	0.0	-81.97	400.06	8.36	-73.61
C[NH+](C)CCN1N=CC=C1C(=O)N1CCC(C(=O)[O-])CC1C1CCCO1	REAL300004198317	0	54	0.0	-68.50	402.67	7.94	-60.56
C[C@@H]1[C@H](C(=O)N2CCC(C(=O)[O-])CC2C2CCCO2)CC[N@@H+]1C	REAL300004198319	0	51	0.0	-75.48	353.27	8.66	-66.82
C[C@@H]1[C@H](C(=O)N2CCC(C(=O)[O-])CC2C2CCCO2)CC[N@H+]1C	REAL300004198319	1	51	0.0	-73.09	361.70	8.22	-64.87
CCC1=[NH+]C=CN1C(C)CC(=O)N1CCC(C(=O)[O-])CC1C1CCCO1	REAL300004198320	1	55	0.0	-60.98	408.95	9.76	-51.22
CC[C@@H]1[C@@H](C(=O)N2CCC(C(=O)[O-])CC2C2CCCO2)CC[N@@H+]1C	REAL300004198323	0	54	0.0	-67.01	380.52	8.20	-58.81
CC[C@@H]1[C@@H](C(=O)N2CCC(C(=O)[O-])CC2C2CCCO2)CC[N@H+]1C	REAL300004198323	1	54	0.0	-72.20	376.36	9.41	-62.79
C[N@@H+]1CCCC1C1=CC(C(=O)N2CCC(C(=O)[O-])CC2C2CCCO2)=NN1	REAL300004198325	1	55	0.0	-77.15	406.17	7.85	-69.30
C[N@H+]1CCCC1C1=CC(C(=O)N2CCC(C(=O)[O-])CC2C2CCCO2)=NN1	REAL300004198325	1	55	0.0	-77.65	396.77	7.72	-69.93
CC1C[N@H+](C)CC(C(=O)N2CCC(C(=O)[O-])CC2C2CCCO2)O1	REAL300004198330	1	52	0.0	-74.39	372.62	8.24	-66.15
CC1C[N@@H+](C)CC(C(=O)N2CCC(C(=O)[O-])CC2C2CCCO2)O1	REAL300004198330	1	52	0.0	-76.63	373.70	7.31	-69.32
O=C([O-])C1CCN(C(=O)C[NH+]2CCCC2)C(C2CCCO2)C1	REAL300004198336	0	48	0.0	-67.83	343.21	8.77	-59.06
CC1=[NH+]C=CN1CC(=O)N1CCC(C(=O)[O-])CC1C1CCCO1	REAL300004198338	1	46	0.0	-60.68	349.10	9.32	-51.36
CC(C[NH+]1CCOCC1)C(=O)N1CCC(C(=O)[O-])CC1C1CCCO1	REAL300004198340	1	55	0.0	-75.31	389.63	7.01	-68.30
CC1CC[NH+](CC(=O)N2CCC(C(=O)[O-])CC2C2CCCO2)CC1	REAL300004198358	0	54	0.0	-63.00	385.58	8.98	-54.02
CC[N@@H+]1CCOC(C(=O)N2CCC(C(=O)[O-])CC2C2CCCO2)C1	REAL300004198369	1	52	0.0	-76.72	364.82	7.00	-69.72
CC[N@H+]1CCOC(C(=O)N2CCC(C(=O)[O-])CC2C2CCCO2)C1	REAL300004198369	1	52	0.0	-67.01	367.77	7.31	-59.70
O=C([O-])C1CCN(C(=O)C2CC[N@@H+](C3CCCCC3)C2)C(C2CCCO2)C1	REAL300004198398	0	61	0.0	-66.50	420.24	11.44	-55.06
O=C([O-])C1CCN(C(=O)C2CC[N@H+](C3CCCCC3)C2)C(C2CCCO2)C1	REAL300004198398	1	61	0.0	-64.09	425.67	10.37	-53.72
C[N@@H+]1CCCC1CCC(=O)N1CCC(C(=O)[O-])CC1C1CCCO1	REAL300004198404	0	54	0.0	-70.36	384.69	10.28	-60.08
C[N@H+]1CCCC1CCC(=O)N1CCC(C(=O)[O-])CC1C1CCCO1	REAL300004198404	1	54	0.0	-76.55	386.74	8.86	-67.69
O=C([O-])C1CCN(C(=O)C2CCC3CCCC[N@@H+]32)C(C2CCCO2)C1	REAL300004198415	0	55	0.0	-60.20	380.14	10.40	-49.80
O=C([O-])C1CCN(C(=O)C2CCC3CCCC[N@H+]32)C(C2CCCO2)C1	REAL300004198415	1	55	0.0	-57.79	383.23	8.99	-48.80
CC[NH+](CC)CC(=O)N1CCC(C(=O)[O-])CC1C1CCCO1	REAL300004198434	0	50	0.0	-61.61	354.50	7.57	-54.04
CC(C)[NH+]1CCC(C(=O)N2CCC(C(=O)[O-])CC2C2CCCO2)CC1	REAL300004198436	0	57	0.0	-66.71	392.04	10.11	-56.60
O=C([O-])C1CCN(C(=O)C23CC[NH+](CC2)C3)C(C2CCCO2)C1	REAL300004198503	0	49	0.0	-69.05	343.70	7.97	-61.08
CCC(C(=O)N1CCC(C(=O)[O-])CC1C1CCCO1)[NH+](C)C	REAL300004198506	0	50	0.0	-61.78	352.01	7.49	-54.29
O=C([O-])C1CCN(C(=O)C23CC[N@H+](C2)CCC3)C(C2CCCO2)C1	REAL300004198513	0	52	0.0	-71.46	351.13	8.56	-62.90
O=C([O-])C1CCN(C(=O)C23CC[N@@H+](C2)CCC3)C(C2CCCO2)C1	REAL300004198513	1	52	0.0	-69.00	350.83	8.57	-60.43
CC1CCC(C)[NH+]1CC(=O)N1CCC(C(=O)[O-])CC1C1CCCO1	REAL300004198548	0	54	0.0	-58.58	379.92	8.38	-50.20
C[NH+](C)CC1=CC=CC(C(=O)N2CCC(C(=O)[O-])CC2C2CCCO2)=C1	REAL300004198549	0	54	0.0	-75.36	385.64	10.34	-65.02
C#CC[NH+]1CCC(C(=O)N2CCC(C(=O)[O-])CC2C2CCCO2)CC1	REAL300004198596	0	53	0.0	-71.79	388.91	9.09	-62.70
CC[NH+]1CCN(CCC(=O)N2CCC(C(=O)[O-])CC2C2CCCO2)CC1	REAL300004198598	0	59	0.0	-68.36	418.28	8.40	-59.96
CCN1CC[NH+](CCC(=O)N2CCC(C(=O)[O-])CC2C2CCCO2)CC1	REAL300004198598	1	59	0.0	-72.15	416.34	8.44	-63.71
CC(C)[N@H+](C)CC(=O)N1CCC(C(=O)[O-])CC1C1CCCO1	REAL300004198599	0	50	0.0	-61.70	354.09	8.77	-52.93
CC(C)[N@@H+](C)CC(=O)N1CCC(C(=O)[O-])CC1C1CCCO1	REAL300004198599	1	50	0.0	-66.76	352.15	8.81	-57.95
CC(C)C1=[NH+]C=CN1CCC(=O)N1CCC(C(=O)[O-])CC1C1CCCO1	REAL300004198604	1	55	0.0	-64.95	403.14	10.92	-54.03
CC[N@H+](CC(=O)N1CCC(C(=O)[O-])CC1C1CCCO1)C1CC1	REAL300004198611	0	51	0.0	-64.52	366.32	9.64	-54.88
CC[N@@H+](CC(=O)N1CCC(C(=O)[O-])CC1C1CCCO1)C1CC1	REAL300004198611	1	51	0.0	-65.99	363.79	9.53	-56.46
CC(C(=O)N1CCC(C(=O)[O-])CC1C1CCCO1)[NH+]1CCCCCC1	REAL300004198634	0	57	0.0	-58.21	390.34	8.78	-49.43
C[N@@H+]1CCC[C@H]1C(=O)N1CCC(C(=O)[O-])CC1C1CCCO1	REAL300004198637	0	48	0.0	-65.92	340.74	8.59	-57.33
C[N@H+]1CCC[C@H]1C(=O)N1CCC(C(=O)[O-])CC1C1CCCO1	REAL300004198637	1	48	0.0	-66.98	339.20	7.13	-59.85
CC(C)(C)[NH2+]CC(=O)N1CCC(C(=O)[O-])CC1C1CCCO1	REAL300004198703	0	50	0.0	-67.66	356.68	7.44	-60.22
CC[NH+](CC)CC1=CC=C(C(=O)N2CCC(C(=O)[O-])CC2C2CCCO2)O1	REAL300004198705	0	57	0.0	-74.19	414.47	9.76	-64.43
O=C([O-])C1CCN(C(=O)CCCC[NH+]2CCCC2)C(C2CCCO2)C1	REAL300004198706	0	57	0.0	-72.49	409.06	11.08	-61.41
C[N@H+](CC(=O)N1CCC(C(=O)[O-])CC1C1CCCO1)CC1=CC=CC=C1	REAL300004198708	1	54	0.0	-67.72	396.33	11.17	-56.55
C[N@@H+](CC(=O)N1CCC(C(=O)[O-])CC1C1CCCO1)CC1=CC=CC=C1	REAL300004198708	1	54	0.0	-72.46	394.44	11.20	-61.26
O=C([O-])C1CCN(C(=O)C2=CN(C3=CC=[NH+]C=C3)N=C2)C(C2CCCO2)C1	REAL300004198732	1	49	0.0	-79.72	374.47	7.52	-72.20
C[NH+](C)CC1=CC(C(=O)N2CCC(C(=O)[O-])CC2C2CCCO2)=NO1	REAL300004198751	1	50	0.0	-82.10	374.52	7.90	-74.20
CC(C)[N@@H+]1CCCC1C(=O)N1CCC(C(=O)[O-])CC1C1CCCO1	REAL300004198764	0	54	0.0	-60.31	369.20	9.73	-50.58
CC(C)[N@H+]1CCCC1C(=O)N1CCC(C(=O)[O-])CC1C1CCCO1	REAL300004198764	1	54	0.0	-66.52	368.25	9.94	-56.58
C[NH+]1CCC(OCC(=O)N2CCC(C(=O)[O-])CC2C2CCCO2)CC1	REAL300004198781	0	55	0.0	-76.34	397.68	9.44	-66.90
O=C([O-])C1CCN(C(=O)C2=CC=C(C[NH+]3CCCCC3)O2)C(C2CCCO2)C1	REAL300004198785	0	58	0.0	-75.90	420.42	10.12	-65.78
CCC[N@@H+]1CCCC(C(=O)N2CCC(C(=O)[O-])CC2C2CCCO2)C1	REAL300004198920	0	57	0.0	-67.31	387.90	9.41	-57.90
CCC[N@H+]1CCCC(C(=O)N2CCC(C(=O)[O-])CC2C2CCCO2)C1	REAL300004198920	1	57	0.0	-65.50	397.98	10.52	-54.98
O=C([O-])C1CCN(C(=O)C[NH+]2CCC(CO)CC2)C(C2CCCO2)C1	REAL300004198942	0	55	0.0	-66.18	396.38	5.62	-60.56
CC(C)[N@@H+]1CCCC(C(=O)N2CCC(C(=O)[O-])CC2C2CCCO2)C1	REAL300004199106	0	57	0.0	-63.80	396.63	10.39	-53.41
CC(C)[N@H+]1CCCC(C(=O)N2CCC(C(=O)[O-])CC2C2CCCO2)C1	REAL300004199106	1	57	0.0	-66.01	377.35	9.07	-56.94
C[N@@H+]1CC(C(=O)N2CCC(C(=O)[O-])CC2C2CCCO2)C(C(F)(F)F)C1	REAL300004199107	0	51	0.0	-64.23	381.40	7.99	-56.24
C[N@H+]1CC(C(=O)N2CCC(C(=O)[O-])CC2C2CCCO2)C(C(F)(F)F)C1	REAL300004199107	1	51	0.0	-82.84	378.10	9.29	-73.55
CC1=C(C)[NH+]=C(CCC(=O)N2CCC(C(=O)[O-])CC2C2CCCO2)N1	REAL300004199128	1	52	0.0	-65.54	387.96	9.05	-56.49
C[NH+](C)CCC1=CC=CC(C(=O)N2CCC(C(=O)[O-])CC2C2CCCO2)=C1	REAL300004199498	0	57	0.0	-75.68	408.10	11.17	-64.51
C[NH+](C)CCOC1=CC=C(C(=O)N2CCC(C(=O)[O-])CC2C2CCCO2)C=C1	REAL300004199504	0	58	0.0	-75.34	418.63	10.46	-64.88
C[NH+](C)[C@H]1C[C@H](C(=O)N2CCC(C(=O)[O-])CC2C2CCCO2)C1	REAL300004199618	0	51	0.0	-65.92	372.04	8.23	-57.69
C[NH+](C)[C@H]1CC[C@@H](C(=O)N2CCC(C(=O)[O-])CC2C2CCCO2)CC1	REAL300004199622	0	57	0.0	-67.07	393.24	9.24	-57.83
CC1=[NH+]C=C2C=CC(C(=O)N3CCC(C(=O)[O-])CC3C3CCCO3)=CN21	REAL300004199626	0	49	0.0	-66.23	376.49	9.78	-56.45
CC(C)C[N@@H+]1CCCC(C(=O)N2CCC(C(=O)[O-])CC2C2CCCO2)C1	REAL300004199675	0	60	0.0	-59.86	414.13	10.19	-49.67
CC(C)C[N@H+]1CCCC(C(=O)N2CCC(C(=O)[O-])CC2C2CCCO2)C1	REAL300004199675	1	60	0.0	-66.86	413.99	11.05	-55.81
CC[N@@H+]1CCCC(C(=O)N2CCC(C(=O)[O-])CC2C2CCCO2)C1	REAL300004199676	0	54	0.0	-59.68	371.69	9.92	-49.76
CC[N@H+]1CCCC(C(=O)N2CCC(C(=O)[O-])CC2C2CCCO2)C1	REAL300004199676	1	54	0.0	-62.93	367.87	9.71	-53.22
C[N@@H+]1CCCC(C(=O)N2CCC(C(=O)[O-])CC2C2CCCO2)C1	REAL300004199681	0	51	0.0	-60.52	357.15	8.09	-52.43
C[N@H+]1CCCC(C(=O)N2CCC(C(=O)[O-])CC2C2CCCO2)C1	REAL300004199681	1	51	0.0	-66.53	359.91	8.18	-58.35
C[NH+](C)CC1=CC=C(C(=O)N2CCC(C(=O)[O-])CC2C2CCCO2)O1	REAL300004199683	1	51	0.0	-76.67	378.86	8.24	-68.43
O=C([O-])C1CCN(C(=O)C23CC(C2)C[N@@H+]3C2CC2)C(C2CCCO2)C1	REAL300004199691	0	53	0.0	-59.82	382.21	8.93	-50.89
O=C([O-])C1CCN(C(=O)C23CC(C2)C[N@H+]3C2CC2)C(C2CCCO2)C1	REAL300004199691	1	53	0.0	-61.41	374.58	9.28	-52.13
O=C([O-])C(CNC(=O)C1CC[NH+](CC2=CC=CC=C2)CC1)C1CCCCCC1	REAL300004200787	0	62	0.0	-66.92	446.99	12.17	-54.75
O=C([O-])C(CNC(=O)C1CCC[N@@H+]1CC1=CC=CC=C1)C1CCCCCC1	REAL300004201420	0	59	0.0	-47.96	417.91	11.11	-36.85
O=C([O-])C(CNC(=O)C1CCC[N@H+]1CC1=CC=CC=C1)C1CCCCCC1	REAL300004201420	1	59	0.0	-52.59	423.63	11.05	-41.54
O=C([O-])C(CNC(=O)C1CC[NH+](C2CC2)CC1)C1CCCCCC1	REAL300004202311	0	56	0.0	-59.73	399.76	10.02	-49.71
O=C([O-])C(CNC(=O)C1CCC[N@@H+]1C1CC1)C1CCCCCC1	REAL300004202337	0	53	0.0	-48.69	378.14	9.58	-39.11
O=C([O-])C(CNC(=O)C1CCC[N@H+]1C1CC1)C1CCCCCC1	REAL300004202337	1	53	0.0	-51.06	376.39	8.76	-42.30
CC1=[NH+]C=C2CCC(C(=O)NCC(C(=O)[O-])C3CCCCCC3)CN21	REAL300004202343	1	54	0.0	-54.14	388.26	9.83	-44.31
O=C([O-])C(CNC(=O)C(C[NH+]1CCCC1)C1=CC=CC=C1)C1CCCCCC1	REAL300004202344	0	62	0.0	-54.41	449.64	12.12	-42.29
C[N@@H+]1CCCCC1C(=O)NCC(C(=O)[O-])C1CCCCCC1	REAL300004202425	0	52	0.0	-51.03	353.12	8.50	-42.53
C[N@H+]1CCCCC1C(=O)NCC(C(=O)[O-])C1CCCCCC1	REAL300004202425	1	52	0.0	-57.08	358.98	8.37	-48.71
CC(C(=O)NCC(C(=O)[O-])C1CCCCCC1)N1CC[NH+](C)CC1	REAL300004202426	1	57	0.0	-65.77	396.89	6.73	-59.04
C[N@@H+]1CCCC[C@H]1C(=O)NCC(C(=O)[O-])C1CCCCCC1	REAL300004202468	0	52	0.0	-48.88	364.69	8.55	-40.33
C[N@H+]1CCCC[C@H]1C(=O)NCC(C(=O)[O-])C1CCCCCC1	REAL300004202468	1	52	0.0	-57.25	358.57	8.34	-48.91
C[NH+]1CCC(C(=O)NCC(C(=O)[O-])C2CCCCCC2)CC1	REAL300004202556	0	52	0.0	-59.46	364.89	8.67	-50.79
O=C([O-])C(CNC(=O)C1=CN2C=[NH+]C=C2C=C1)C1CCCCCC1	REAL300004202581	0	47	0.0	-62.74	350.81	10.58	-52.16
C[NH+](C)CC1(C(=O)NCC(C(=O)[O-])C2CCCCCC2)CCCCC1	REAL300004202614	0	61	0.0	-59.71	404.40	10.32	-49.39
C[N@H+](CCC(=O)NCC(C(=O)[O-])C1CCCCCC1)C1CCCCC1	REAL300004202619	0	61	0.0	-58.09	420.04	10.36	-47.73
C[N@@H+](CCC(=O)NCC(C(=O)[O-])C1CCCCCC1)C1CCCCC1	REAL300004202619	1	61	0.0	-57.06	419.05	10.67	-46.39
O=C([O-])C(CNC(=O)C1CCC[N@@H+]1CC1=CC=C(F)C=C1)C1CCCCCC1	REAL300004202636	1	59	0.0	-51.30	424.32	11.18	-40.12
O=C([O-])C(CNC(=O)C1CCC[N@H+]1CC1=CC=C(F)C=C1)C1CCCCCC1	REAL300004202636	1	59	0.0	-56.01	430.10	11.12	-44.89
C[NH+]1CCC(C(=O)NCC(C(=O)[O-])C2CCCCCC2)CC1	REAL300004202689	0	52	0.0	-59.46	364.89	8.67	-50.79
O=C([O-])C(CNC(=O)C1=CC=C(NC2=CC=[NH+]C=C2)C=C1)C1CCCCCC1	REAL300004202694	0	55	0.0	-70.33	415.41	9.59	-60.74
O=C([O-])C(CNC(=O)C1CCCC[N@@H+]1C1CCCC1)C1CCCCCC1	REAL300004202717	0	62	0.0	-51.53	423.95	10.73	-40.80
O=C([O-])C(CNC(=O)C1CCCC[N@H+]1C1CCCC1)C1CCCCCC1	REAL300004202717	1	62	0.0	-50.57	414.71	10.99	-39.58
O=C([O-])C(CNC(=O)C1CCC([NH+]2CCOCC2)CC1)C1CCCCCC1	REAL300004202718	0	63	0.0	-62.56	426.82	8.88	-53.68
CC1=[NH+]C=CN1CCCC(=O)NCC(C(=O)[O-])C1CCCCCC1	REAL300004202751	1	53	0.0	-58.01	391.60	9.99	-48.02
O=C(CCCC[NH+]1CCOCC1)NCC(C(=O)[O-])C1CCCCCC1	REAL300004202752	1	59	0.0	-67.99	424.22	8.50	-59.49
CC[N@H+](CC1=CC=C(C(=O)NCC(C(=O)[O-])C2CCCCCC2)C=C1)C(C)C	REAL300004202755	0	64	0.0	-68.55	445.47	11.97	-56.58
CC[N@@H+](CC1=CC=C(C(=O)NCC(C(=O)[O-])C2CCCCCC2)C=C1)C(C)C	REAL300004202755	1	64	0.0	-67.36	439.67	11.73	-55.63
O=C([O-])C(CNC(=O)C1CC[N@H+](CC2=CC=CC=C2)C1)C1CCCCCC1	REAL300004202805	0	59	0.0	-60.87	430.88	11.36	-49.51
O=C([O-])C(CNC(=O)C1CC[N@@H+](CC2=CC=CC=C2)C1)C1CCCCCC1	REAL300004202805	1	59	0.0	-57.40	425.31	11.50	-45.90
O=C([O-])C(CNC(=O)C1CC[NH+](C2CCSC2)CC1)C1CCCCCC1	REAL300004202806	0	60	0.0	-64.98	425.41	10.65	-54.33
O=C(CC1([NH+]2CCOCC2)CCCC1)NCC(C(=O)[O-])C1CCCCCC1	REAL300004202831	0	63	0.0	-60.77	422.68	8.76	-52.01
CCC(C(=O)NCC(C(=O)[O-])C1CCCCCC1)[NH+](CC)CC	REAL300004202835	0	57	0.0	-47.01	384.13	9.51	-37.50
CC(C(=O)NCC(C(=O)[O-])C1CCCCCC1)[N@H+](C)CC1=CC=CC=C1	REAL300004202837	0	58	0.0	-53.32	416.98	11.07	-42.25
CC(C(=O)NCC(C(=O)[O-])C1CCCCCC1)[N@@H+](C)CC1=CC=CC=C1	REAL300004202837	1	58	0.0	-55.39	420.70	10.94	-44.45
C[NH+](C)CC1=CC=C(C(=O)NCC(C(=O)[O-])C2CCCCCC2)C=N1	REAL300004202869	0	54	0.0	-67.40	394.59	8.72	-58.68
CCC[NH+](CCC)CCCC(=O)NCC(C(=O)[O-])C1CCCCCC1	REAL300004202878	0	63	0.0	-62.92	448.51	11.14	-51.78
CC[N@H+](C)C(C(=O)NCC(C(=O)[O-])C1CCCCCC1)C1=CC=CC=C1	REAL300004202879	0	58	0.0	-48.74	410.15	10.89	-37.85
CC[N@@H+](C)C(C(=O)NCC(C(=O)[O-])C1CCCCCC1)C1=CC=CC=C1	REAL300004202879	1	58	0.0	-48.15	419.22	11.05	-37.10
C[N@@H+]1CCOC(C(=O)NCC(C(=O)[O-])C2CCCCCC2)C1	REAL300004202881	1	50	0.0	-60.01	350.93	7.38	-52.63
C[N@H+]1CCOC(C(=O)NCC(C(=O)[O-])C2CCCCCC2)C1	REAL300004202881	1	50	0.0	-61.42	356.16	7.23	-54.19
CC[NH+](CC)C(C(=O)NCC(C(=O)[O-])C1CCCCCC1)C1=CC=CC=C1	REAL300004202884	0	61	0.0	-48.12	425.35	11.42	-36.70
CC(C)C1=[NH+]C=CN1CC(=O)NCC(C(=O)[O-])C1CCCCCC1	REAL300004202893	1	53	0.0	-53.05	391.65	9.68	-43.37
C[NH+](C)C(C(=O)NCC(C(=O)[O-])C1CCCCCC1)C1=CC=C(Cl)C=C1	REAL300004202898	1	55	0.0	-52.21	417.41	10.92	-41.29
O=C([O-])C(CNC(=O)C1=CC=C(C[NH+]2CCCC2)C=C1)C1CCCCCC1	REAL300004202911	0	59	0.0	-70.67	424.60	11.75	-58.92
O=C([O-])C(CNC(=O)C1=CC=CC(C[NH+]2CCCCC2)=C1)C1CCCCCC1	REAL300004202919	0	62	0.0	-70.13	445.66	12.26	-57.87
C[NH+](C)CC1(C(=O)NCC(C(=O)[O-])C2CCCCCC2)CC1	REAL300004202925	0	52	0.0	-58.52	370.99	8.81	-49.71
C[NH+](C)CCCCC(=O)NCC(C(=O)[O-])C1CCCCCC1	REAL300004202934	0	54	0.0	-64.68	386.00	9.22	-55.46
CC(C)C(C(=O)NCC(C(=O)[O-])C1CCCCCC1)[NH+](C)C	REAL300004202943	0	54	0.0	-56.34	370.28	8.43	-47.91
O=C([O-])C(CNC(=O)C1CCCC[N@@H+]1CC1=CC=CC=C1)C1CCCCCC1	REAL300004202956	0	62	0.0	-44.02	438.87	12.16	-31.86
O=C([O-])C(CNC(=O)C1CCCC[N@H+]1CC1=CC=CC=C1)C1CCCCCC1	REAL300004202956	1	62	0.0	-50.50	435.14	11.90	-38.60
CC1=C(C(=O)NCC(C(=O)[O-])C2CCCCCC2)C=NN1C1=CC=[NH+]C=C1	REAL300004202958	1	53	0.0	-75.92	401.48	8.82	-67.10
O=C([O-])C(CNC(=O)C1=CC=C(C[NH+]2CCCCC2)C=C1)C1CCCCCC1	REAL300004202966	0	62	0.0	-72.96	445.30	12.24	-60.72
O=C([O-])C(CNC(=O)C1=NOC(C[NH+]2CCCC2)=C1)C1CCCCCC1	REAL300004202980	1	55	0.0	-71.75	404.06	9.18	-62.57
C[NH+](C)CCC1=CC=C(C(=O)NCC(C(=O)[O-])C2CCCCCC2)C=C1	REAL300004202981	0	58	0.0	-75.64	422.27	11.09	-64.55
CNC1=[NH+]C(C)=CC=C1C(=O)NCC(C(=O)[O-])C1CCCCCC1	REAL300004202993	1	51	0.0	-49.52	370.97	8.16	-41.36
O=C([O-])C(CNC(=O)C1C[N@H+](CC2=CC=CC=C2)CCO1)C1CCCCCC1	REAL300004202995	1	60	0.0	-62.54	432.94	10.78	-51.76
O=C([O-])C(CNC(=O)C1C[N@@H+](CC2=CC=CC=C2)CCO1)C1CCCCCC1	REAL300004202995	1	60	0.0	-60.92	428.65	10.62	-50.30
C[N@H+](CC(=O)NCC(C(=O)[O-])C1CCCCCC1)C1CCC1	REAL300004203026	0	52	0.0	-50.30	367.85	9.09	-41.21
C[N@@H+](CC(=O)NCC(C(=O)[O-])C1CCCCCC1)C1CCC1	REAL300004203026	1	52	0.0	-51.00	367.75	8.74	-42.26
CC(C(=O)NCC(C(=O)[O-])C1CCCCCC1)[NH+]1CCSCC1	REAL300004203049	1	53	0.0	-55.02	381.32	8.76	-46.26
C[N@H+](CC(=O)NCC(C(=O)[O-])C1CCCCCC1)CC(C)(C)C	REAL300004203055	0	57	0.0	-52.06	394.54	9.45	-42.61
C[N@@H+](CC(=O)NCC(C(=O)[O-])C1CCCCCC1)CC(C)(C)C	REAL300004203055	1	57	0.0	-53.67	396.30	9.50	-44.17
C[N@H+](CCC1=CC=CC=C1)CC(=O)NCC(C(=O)[O-])C1CCCCCC1	REAL300004203057	0	58	0.0	-58.18	425.40	11.39	-46.79
C[N@@H+](CCC1=CC=CC=C1)CC(=O)NCC(C(=O)[O-])C1CCCCCC1	REAL300004203057	1	58	0.0	-57.94	425.04	11.37	-46.57
COCCOCC[N@H+](C)CCC(=O)NCC(C(=O)[O-])C1CCCCCC1	REAL300004203058	0	62	0.0	-58.00	447.41	7.68	-50.32
COCCOCC[N@@H+](C)CCC(=O)NCC(C(=O)[O-])C1CCCCCC1	REAL300004203058	1	62	0.0	-58.55	448.81	7.71	-50.84
C[N@@H+]1CCCC(O)(CC(=O)NCC(C(=O)[O-])C2CCCCCC2)C1	REAL300004203063	0	56	0.0	-58.44	382.36	7.20	-51.24
C[N@H+]1CCCC(O)(CC(=O)NCC(C(=O)[O-])C2CCCCCC2)C1	REAL300004203063	1	56	0.0	-59.12	393.00	7.31	-51.81
O=C([O-])C(CNC(=O)C1CCCC[N@@H+]1CC1=CC=NC=C1)C1CCCCCC1	REAL300004203084	1	61	0.0	-47.32	433.92	10.41	-36.91
O=C([O-])C(CNC(=O)C1CCCC[N@H+]1CC1=CC=NC=C1)C1CCCCCC1	REAL300004203084	1	61	0.0	-56.78	439.56	10.30	-46.48
O=C([O-])C(CNC(=O)C1CCCC[N@@H+]1CC1=CC=CN=C1)C1CCCCCC1	REAL300004203085	1	61	0.0	-51.01	425.77	10.24	-40.77
O=C([O-])C(CNC(=O)C1CCCC[N@H+]1CC1=CC=CN=C1)C1CCCCCC1	REAL300004203085	1	61	0.0	-55.93	430.35	10.17	-45.76
CCCCCC[N@H+](C)CC(=O)NCC(C(=O)[O-])C1CCCCCC1	REAL300004203087	0	60	0.0	-55.60	429.73	10.70	-44.90
CCCCCC[N@@H+](C)CC(=O)NCC(C(=O)[O-])C1CCCCCC1	REAL300004203087	1	60	0.0	-51.39	424.02	10.76	-40.63
O=C([O-])C(CNC(=O)C12CCC[NH+]1CCC2)C1CCCCCC1	REAL300004203097	0	53	0.0	-51.84	364.16	9.07	-42.77
O=C([O-])C(CNC(=O)C1=CC2=C[NH+]=CN2C=C1)C1CCCCCC1	REAL300004203105	1	47	0.0	-68.13	356.39	10.42	-57.71
C[N@H+](CC(=O)NCC(C(=O)[O-])C1CCCCCC1)C1CCSC1	REAL300004203119	0	53	0.0	-56.58	380.98	9.01	-47.57
C[N@@H+](CC(=O)NCC(C(=O)[O-])C1CCCCCC1)C1CCSC1	REAL300004203119	1	53	0.0	-59.09	385.28	9.13	-49.96
CC(C)[NH+]1CCN(CCC(=O)NCC(C(=O)[O-])C2CCCCCC2)CC1	REAL300004203135	0	63	0.0	-59.18	435.65	8.18	-51.00
CC(C)N1CC[NH+](CCC(=O)NCC(C(=O)[O-])C2CCCCCC2)CC1	REAL300004203135	1	63	0.0	-57.94	433.29	7.74	-50.20
CC(C)[NH+]1CCN(CCCC(=O)NCC(C(=O)[O-])C2CCCCCC2)CC1	REAL300004203136	0	66	0.0	-63.45	457.48	9.06	-54.39
CC(C)N1CC[NH+](CCCC(=O)NCC(C(=O)[O-])C2CCCCCC2)CC1	REAL300004203136	1	66	0.0	-62.24	454.79	8.53	-53.71
O=C([O-])C(CNC(=O)C1CCCC2CCC[N@@H+]21)C1CCCCCC1	REAL300004203137	0	56	0.0	-49.66	390.50	9.77	-39.89
O=C([O-])C(CNC(=O)C1CCCC2CCC[N@H+]21)C1CCCCCC1	REAL300004203137	1	56	0.0	-47.41	385.16	9.92	-37.49
C[NH+](C)CCN1C=C(C(=O)NCC(C(=O)[O-])C2CCCCCC2)C=N1	REAL300004203139	0	55	0.0	-73.18	405.94	8.58	-64.60
O=C([O-])C(CNC(=O)C1CCC[N@H+](CC2=CC=CN=C2)C1)C1CCCCCC1	REAL300004203150	0	61	0.0	-64.49	442.00	10.36	-54.13
O=C([O-])C(CNC(=O)C1CCC[N@@H+](CC2=CC=CN=C2)C1)C1CCCCCC1	REAL300004203150	1	61	0.0	-62.33	436.60	10.51	-51.82
CC(C(=O)NCC(C(=O)[O-])C1CCCCCC1)[N@@H+]1CCC2=CC=CC=C2C1	REAL300004203155	1	59	0.0	-52.30	422.05	11.43	-40.87
CC(C(=O)NCC(C(=O)[O-])C1CCCCCC1)[N@H+]1CCC2=CC=CC=C2C1	REAL300004203155	1	59	0.0	-53.44	420.96	11.53	-41.91
CCCC(C(=O)NCC(C(=O)[O-])C1CCCCCC1)[NH+](C)C	REAL300004203176	0	54	0.0	-48.57	370.96	8.84	-39.73
O=C([O-])C(CNC(=O)CC1CC[N@H+](CC2=CC=CC=C2)C1)C1CCCCCC1	REAL300004203178	0	62	0.0	-66.32	451.36	12.18	-54.14
O=C([O-])C(CNC(=O)CC1CC[N@@H+](CC2=CC=CC=C2)C1)C1CCCCCC1	REAL300004203178	1	62	0.0	-62.89	445.21	12.24	-50.65
C[NH+](C)CCN1C=CC(C(=O)NCC(C(=O)[O-])C2CCCCCC2)=N1	REAL300004203193	0	55	0.0	-74.07	410.63	8.42	-65.65
C[NH+](C)CCN1N=CC=C1C(=O)NCC(C(=O)[O-])C1CCCCCC1	REAL300004203194	0	55	0.0	-56.22	399.55	8.46	-47.76
C[C@@H]1[C@H](C(=O)NCC(C(=O)[O-])C2CCCCCC2)CC[N@@H+]1C	REAL300004203199	0	52	0.0	-64.25	362.54	7.88	-56.37
C[C@@H]1[C@H](C(=O)NCC(C(=O)[O-])C2CCCCCC2)CC[N@H+]1C	REAL300004203199	1	52	0.0	-59.80	361.89	8.64	-51.16
CCC1=[NH+]C=CN1C(C)CC(=O)NCC(C(=O)[O-])C1CCCCCC1	REAL300004203201	1	56	0.0	-54.45	407.57	9.97	-44.48
CC[C@@H]1[C@@H](C(=O)NCC(C(=O)[O-])C2CCCCCC2)CC[N@@H+]1C	REAL300004203204	0	55	0.0	-58.58	378.91	8.71	-49.87
CC[C@@H]1[C@@H](C(=O)NCC(C(=O)[O-])C2CCCCCC2)CC[N@H+]1C	REAL300004203204	1	55	0.0	-60.03	382.07	9.02	-51.01
C#CC[N@H+]1CCC[C@H]1C(=O)NCC(C(=O)[O-])C1CCCCCC1	REAL300004203207	1	51	0.0	-47.17	368.65	8.83	-38.34
C#CC[N@@H+]1CCC[C@H]1C(=O)NCC(C(=O)[O-])C1CCCCCC1	REAL300004203207	1	51	0.0	-51.66	377.26	9.22	-42.44
CC1C[N@H+](C)CC(C(=O)NCC(C(=O)[O-])C2CCCCCC2)O1	REAL300004203214	1	53	0.0	-59.56	371.75	8.09	-51.47
CC1C[N@@H+](C)CC(C(=O)NCC(C(=O)[O-])C2CCCCCC2)O1	REAL300004203214	1	53	0.0	-62.01	377.43	7.94	-54.07
O=C([O-])C(CNC(=O)C1CCC[N@@H+]1CC1=CC=CC=N1)C1CCCCCC1	REAL300004203220	1	58	0.0	-48.86	426.79	9.98	-38.88
O=C([O-])C(CNC(=O)C1CCC[N@H+]1CC1=CC=CC=N1)C1CCCCCC1	REAL300004203220	1	58	0.0	-51.37	419.80	9.26	-42.11
CC1=[NH+]C=CN1CC(=O)NCC(C(=O)[O-])C1CCCCCC1	REAL300004203224	1	47	0.0	-54.71	355.34	8.55	-46.16
CC(C[NH+]1CCOCC1)C(=O)NCC(C(=O)[O-])C1CCCCCC1	REAL300004203226	0	56	0.0	-60.60	397.26	7.63	-52.97
CC1CC[NH+](CC(=O)NCC(C(=O)[O-])C2CCCCCC2)CC1	REAL300004203241	0	55	0.0	-53.87	388.94	9.43	-44.44
CC[N@@H+]1CCOC(C(=O)NCC(C(=O)[O-])C2CCCCCC2)C1	REAL300004203253	1	53	0.0	-60.16	374.02	7.85	-52.31
CC[N@H+]1CCOC(C(=O)NCC(C(=O)[O-])C2CCCCCC2)C1	REAL300004203253	1	53	0.0	-63.94	381.06	8.01	-55.93
CN1C=CN=C1C[NH+]1CCC(C(=O)NCC(C(=O)[O-])C2CCCCCC2)CC1	REAL300004203291	1	62	0.0	-68.55	443.44	10.33	-58.22
O=C([O-])C(CNC(=O)C1CC[N@@H+](C2CCCCC2)C1)C1CCCCCC1	REAL300004203292	0	62	0.0	-56.64	431.40	10.84	-45.80
O=C([O-])C(CNC(=O)C1CC[N@H+](C2CCCCC2)C1)C1CCCCCC1	REAL300004203292	1	62	0.0	-58.61	426.94	10.64	-47.97
C[N@@H+]1CCCC1CCC(=O)NCC(C(=O)[O-])C1CCCCCC1	REAL300004203299	0	55	0.0	-58.83	387.15	9.50	-49.33
C[N@H+]1CCCC1CCC(=O)NCC(C(=O)[O-])C1CCCCCC1	REAL300004203299	1	55	0.0	-61.86	387.65	8.97	-52.89
O=C([O-])C(CNC(=O)C12CCC[NH+](CCC1)C2)C1CCCCCC1	REAL300004203312	0	56	0.0	-65.49	383.29	9.15	-56.34
C[N@@H+]1CC(O)CC1(C)C(=O)NCC(C(=O)[O-])C1CCCCCC1	REAL300004203314	0	53	0.0	-45.33	369.93	5.23	-40.10
C[N@H+]1CC(O)CC1(C)C(=O)NCC(C(=O)[O-])C1CCCCCC1	REAL300004203314	1	53	0.0	-46.30	367.06	5.26	-41.04
O=C([O-])C(CNC(=O)C1CCC2CCCC[N@@H+]21)C1CCCCCC1	REAL300004203315	0	56	0.0	-49.31	389.47	9.72	-39.59
O=C([O-])C(CNC(=O)C1CCC2CCCC[N@H+]21)C1CCCCCC1	REAL300004203315	1	56	0.0	-50.59	393.19	9.82	-40.77
CC(C)(C[NH+]1CCOCC1)C(=O)NCC(C(=O)[O-])C1CCCCCC1	REAL300004203322	0	59	0.0	-51.54	399.67	8.14	-43.40
CN1C=C(C2C[N@H+](C)CCC2C(=O)NCC(C(=O)[O-])C2CCCCCC2)C=N1	REAL300004203327	0	62	0.0	-59.14	438.41	9.56	-49.58
CN1C=C(C2C[N@@H+](C)CCC2C(=O)NCC(C(=O)[O-])C2CCCCCC2)C=N1	REAL300004203327	1	62	0.0	-68.02	442.32	9.29	-58.73
CC(C)[NH+]1CCC(C(=O)NCC(C(=O)[O-])C2CCCCCC2)CC1	REAL300004203339	0	58	0.0	-56.14	395.55	9.63	-46.51
O=C([O-])C(CNC(=O)C12CC[NH+](CC1)C2)C1CCCCCC1	REAL300004203419	0	50	0.0	-61.20	353.23	7.30	-53.90
O=C([O-])C(CNC(=O)C12CC[N@H+](C1)CCC2)C1CCCCCC1	REAL300004203429	0	53	0.0	-56.00	362.21	8.27	-47.73
O=C([O-])C(CNC(=O)C12CC[N@@H+](C1)CCC2)C1CCCCCC1	REAL300004203429	1	53	0.0	-60.84	361.86	8.21	-52.63
CC1CCC(C)[NH+]1CC(=O)NCC(C(=O)[O-])C1CCCCCC1	REAL300004203477	0	55	0.0	-47.95	376.66	9.07	-38.88
C[NH+](C)CC1=CC=CC(C(=O)NCC(C(=O)[O-])C2CCCCCC2)=C1	REAL300004203478	0	55	0.0	-68.41	398.80	10.56	-57.85
O=C([O-])C(CNC(=O)C1CCC[N@H+](CC2=CC=CC=C2)C1)C1CCCCCC1	REAL300004203479	0	62	0.0	-56.42	436.52	12.15	-44.27
O=C([O-])C(CNC(=O)C1CCC[N@@H+](CC2=CC=CC=C2)C1)C1CCCCCC1	REAL300004203479	1	62	0.0	-61.14	446.99	12.13	-49.01
C[NH+](C)C1(C(=O)NCC(C(=O)[O-])C2CCCCCC2)CCC1	REAL300004203519	0	52	0.0	-51.68	353.54	8.60	-43.08
C#CC[NH+]1CCC(C(=O)NCC(C(=O)[O-])C2CCCCCC2)CC1	REAL300004203550	0	54	0.0	-64.43	390.91	9.58	-54.85
CCC[N@@H+]1CCCCC1C(=O)NCC(C(=O)[O-])C1CCCCCC1	REAL300004203552	0	58	0.0	-52.24	397.76	9.74	-42.50
CCC[N@H+]1CCCCC1C(=O)NCC(C(=O)[O-])C1CCCCCC1	REAL300004203552	1	58	0.0	-55.13	397.75	9.74	-45.39
C[NH+](C)CC1=CC=CC=C1C(=O)NCC(C(=O)[O-])C1CCCCCC1	REAL300004203553	0	55	0.0	-55.32	391.37	10.85	-44.47
CC[NH+]1CCN(CCC(=O)NCC(C(=O)[O-])C2CCCCCC2)CC1	REAL300004203555	0	60	0.0	-64.16	423.35	7.45	-56.71
CCN1CC[NH+](CCC(=O)NCC(C(=O)[O-])C2CCCCCC2)CC1	REAL300004203555	1	60	0.0	-57.33	419.24	7.74	-49.59
CC(C)C(C(=O)NCC(C(=O)[O-])C1CCCCCC1)[NH+]1CCCCC1	REAL300004203556	0	61	0.0	-49.30	415.11	11.02	-38.28
C[NH+](C)C(C(=O)NCC(C(=O)[O-])C1CCCCCC1)C1=CC=CC=C1	REAL300004203557	1	55	0.0	-53.62	396.32	10.25	-43.37
O=C([O-])C(CNC(=O)C1(O)CC[N@H+](CC2=CC=CC=C2)C1)C1CCCCCC1	REAL300004203561	0	60	0.0	-57.29	439.10	8.32	-48.97
O=C([O-])C(CNC(=O)C1(O)CC[N@@H+](CC2=CC=CC=C2)C1)C1CCCCCC1	REAL300004203561	1	60	0.0	-56.61	434.35	8.55	-48.06
CC(C)C1=[NH+]C=CN1CCC(=O)NCC(C(=O)[O-])C1CCCCCC1	REAL300004203566	1	56	0.0	-55.35	411.36	10.07	-45.28
C[NH+](C)CC1=C(C(=O)NCC(C(=O)[O-])C2CCCCCC2)OC2=CC=CC=C21	REAL300004203567	0	58	0.0	-58.96	419.90	10.91	-48.05
O=C([O-])C(CNC(=O)C1CCC[N@@H+]1C1CCCC1)C1CCCCCC1	REAL300004203573	0	59	0.0	-52.09	413.16	10.55	-41.54
O=C([O-])C(CNC(=O)C1CCC[N@H+]1C1CCCC1)C1CCCCCC1	REAL300004203573	1	59	0.0	-50.07	405.90	10.34	-39.73
CC[N@H+](CC(=O)NCC(C(=O)[O-])C1CCCCCC1)C1CC1	REAL300004203575	0	52	0.0	-53.77	367.08	8.54	-45.23
CC[N@@H+](CC(=O)NCC(C(=O)[O-])C1CCCCCC1)C1CC1	REAL300004203575	1	52	0.0	-51.40	363.63	8.93	-42.47
CC(C)C(C(=O)NCC(C(=O)[O-])C1CCCCCC1)[NH+]1CC(C)OC(C)C1	REAL300004203604	1	65	0.0	-48.96	440.68	9.41	-39.55
CC(C(=O)NCC(C(=O)[O-])C1CCCCCC1)[NH+]1CCCCCC1	REAL300004203605	0	58	0.0	-47.95	393.06	9.85	-38.10
C[N@@H+]1CCC2=C(C1)C1=CC(C(=O)NCC(C(=O)[O-])C3CCCCCC3)=CC=C1N2	REAL300004203647	1	60	0.0	-76.59	434.55	10.68	-65.91
C[N@H+]1CCC2=C(C1)C1=CC(C(=O)NCC(C(=O)[O-])C3CCCCCC3)=CC=C1N2	REAL300004203647	1	60	0.0	-74.48	433.45	10.90	-63.58
CC[NH+](CC)CC1=CC=C(C(=O)NCC(C(=O)[O-])C2CCCCCC2)O1	REAL300004203697	0	58	0.0	-64.29	421.68	10.26	-54.03
O=C([O-])C(CNC(=O)CCCC[NH+]1CCCC1)C1CCCCCC1	REAL300004203698	0	58	0.0	-65.11	417.28	10.23	-54.88
CC1=CC=C(N2CCC(C(=O)NCC(C(=O)[O-])C3CCCCCC3)CC2)[NH+]=C1	REAL300004203700	1	61	0.0	-62.36	439.98	9.99	-52.37
C[N@H+](CC(=O)NCC(C(=O)[O-])C1CCCCCC1)CC1=CC=CC=C1	REAL300004203701	1	55	0.0	-55.81	398.28	10.35	-45.46
C[N@@H+](CC(=O)NCC(C(=O)[O-])C1CCCCCC1)CC1=CC=CC=C1	REAL300004203701	1	55	0.0	-57.45	402.97	10.54	-46.91
CC(C)[C@@H](C(=O)NCC(C(=O)[O-])C1CCCCCC1)[NH+](C)C	REAL300004203712	0	54	0.0	-48.12	367.52	8.64	-39.48
O=C([O-])C(CNC(=O)C1=CN(C2=CC=[NH+]C=C2)N=C1)C1CCCCCC1	REAL300004203730	1	50	0.0	-71.36	380.93	8.54	-62.82
C[NH+](C)CC1=CC(C(=O)NCC(C(=O)[O-])C2CCCCCC2)=NO1	REAL300004203759	1	51	0.0	-74.73	378.62	8.11	-66.62
CC1C[N@H+](CC2=CC=CC=C2)CC1C(=O)NCC(C(=O)[O-])C1CCCCCC1	REAL300004203763	0	62	0.0	-66.46	450.65	11.90	-54.56
CC1C[N@@H+](CC2=CC=CC=C2)CC1C(=O)NCC(C(=O)[O-])C1CCCCCC1	REAL300004203763	1	62	0.0	-56.73	446.28	12.18	-44.55
CC(C)[N@@H+]1CCCC1C(=O)NCC(C(=O)[O-])C1CCCCCC1	REAL300004203777	0	55	0.0	-49.55	378.71	9.19	-40.36
CC(C)[N@H+]1CCCC1C(=O)NCC(C(=O)[O-])C1CCCCCC1	REAL300004203777	1	55	0.0	-51.27	380.58	8.86	-42.41
C[NH+]1CCC(OCC(=O)NCC(C(=O)[O-])C2CCCCCC2)CC1	REAL300004203803	0	56	0.0	-67.57	400.59	9.17	-58.40
O=C([O-])C(CNC(=O)C1=CC=C(C[NH+]2CCCCC2)O1)C1CCCCCC1	REAL300004203808	0	59	0.0	-64.63	426.79	10.76	-53.87
CCC[N@@H+]1CCCC(C(=O)NCC(C(=O)[O-])C2CCCCCC2)C1	REAL300004204000	0	58	0.0	-60.70	409.67	9.97	-50.73
CCC[N@H+]1CCCC(C(=O)NCC(C(=O)[O-])C2CCCCCC2)C1	REAL300004204000	1	58	0.0	-57.89	405.34	9.78	-48.11
CC(C)C[N@@H+]1CCCC1C(=O)NCC(C(=O)[O-])C1CCCCCC1	REAL300004204031	0	58	0.0	-52.72	410.81	10.08	-42.64
CC(C)C[N@H+]1CCCC1C(=O)NCC(C(=O)[O-])C1CCCCCC1	REAL300004204031	1	58	0.0	-51.92	400.58	10.17	-41.75
O=C([O-])C(CNC(=O)C[NH+]1CCC(CO)CC1)C1CCCCCC1	REAL300004204032	0	56	0.0	-55.51	399.74	6.10	-49.41
O=C([O-])C(CNC(=O)[C@]12CC[C@H]1C[N@H+](CC1=CC=CC=C1)C2)C1CCCCCC1	REAL300004204138	0	63	0.0	-64.07	454.81	12.40	-51.67
O=C([O-])C(CNC(=O)[C@]12CC[C@H]1C[N@@H+](CC1=CC=CC=C1)C2)C1CCCCCC1	REAL300004204138	1	63	0.0	-57.49	452.48	12.17	-45.32
CC(C)[N@@H+]1CCCC(C(=O)NCC(C(=O)[O-])C2CCCCCC2)C1	REAL300004204268	0	58	0.0	-58.84	404.76	9.73	-49.11
CC(C)[N@H+]1CCCC(C(=O)NCC(C(=O)[O-])C2CCCCCC2)C1	REAL300004204268	1	58	0.0	-56.42	400.51	9.55	-46.87
C[N@@H+]1CC(C(=O)NCC(C(=O)[O-])C2CCCCCC2)C(C(F)(F)F)C1	REAL300004204269	0	52	0.0	-66.90	385.55	8.84	-58.06
C[N@H+]1CC(C(=O)NCC(C(=O)[O-])C2CCCCCC2)C(C(F)(F)F)C1	REAL300004204269	1	52	0.0	-66.08	374.94	8.64	-57.44
CC1=C(C)[NH+]=C(CCC(=O)NCC(C(=O)[O-])C2CCCCCC2)N1	REAL300004204295	1	53	0.0	-55.66	396.19	8.20	-47.46
C[NH+](C)CCC1=CC=CC(C(=O)NCC(C(=O)[O-])C2CCCCCC2)=C1	REAL300004204792	0	58	0.0	-73.36	426.60	11.24	-62.12
C[NH+](C)CCOC1=CC=C(C(=O)NCC(C(=O)[O-])C2CCCCCC2)C=C1	REAL300004204799	0	59	0.0	-71.86	429.57	10.01	-61.85
C[NH+](C)[C@H]1C[C@H](C(=O)NCC(C(=O)[O-])C2CCCCCC2)C1	REAL300004204936	0	52	0.0	-63.32	370.25	8.81	-54.51
C[NH+](C)[C@H]1CC[C@@H](C(=O)NCC(C(=O)[O-])C2CCCCCC2)CC1	REAL300004204940	0	58	0.0	-64.56	398.19	9.64	-54.92
CC1=[NH+]C=C2C=CC(C(=O)NCC(C(=O)[O-])C3CCCCCC3)=CN21	REAL300004204944	0	50	0.0	-58.19	372.23	10.36	-47.83
CC(C)C[N@@H+]1CCCC(C(=O)NCC(C(=O)[O-])C2CCCCCC2)C1	REAL300004205008	0	61	0.0	-54.40	420.82	10.83	-43.57
CC(C)C[N@H+]1CCCC(C(=O)NCC(C(=O)[O-])C2CCCCCC2)C1	REAL300004205008	1	61	0.0	-58.93	424.21	10.66	-48.27
CC[N@@H+]1CCCC(C(=O)NCC(C(=O)[O-])C2CCCCCC2)C1	REAL300004205009	0	55	0.0	-53.99	377.58	9.24	-44.75
CC[N@H+]1CCCC(C(=O)NCC(C(=O)[O-])C2CCCCCC2)C1	REAL300004205009	1	55	0.0	-52.59	377.61	9.24	-43.35
C[N@@H+]1CCCC(C(=O)NCC(C(=O)[O-])C2CCCCCC2)C1	REAL300004205013	0	52	0.0	-50.10	358.39	8.82	-41.28
C[N@H+]1CCCC(C(=O)NCC(C(=O)[O-])C2CCCCCC2)C1	REAL300004205013	1	52	0.0	-53.12	359.91	8.58	-44.54
C[NH+](C)CC1=CC=C(C(=O)NCC(C(=O)[O-])C2CCCCCC2)O1	REAL300004205015	1	52	0.0	-65.06	384.13	8.79	-56.27
C[N@@H+]1CCCC(C(C)(C)C(=O)NCC(C(=O)[O-])C2CCCCCC2)C1	REAL300004205021	0	61	0.0	-66.84	402.99	9.77	-57.07
C[N@H+]1CCCC(C(C)(C)C(=O)NCC(C(=O)[O-])C2CCCCCC2)C1	REAL300004205021	1	61	0.0	-68.83	415.90	10.07	-58.76
O=C([O-])C(CNC(=O)C12CC(C1)C[N@@H+]2C1CC1)C1CCCCCC1	REAL300004205024	0	54	0.0	-51.98	385.48	9.48	-42.50
O=C([O-])C(CNC(=O)C12CC(C1)C[N@H+]2C1CC1)C1CCCCCC1	REAL300004205024	1	54	0.0	-68.88	380.17	10.01	-58.87
CC(C)CC(C)(CNC(=O)C1CC[NH+](CC2=CC=CC=C2)CC1)C(=O)[O-]	REAL300004206336	0	58	0.0	-62.13	420.68	11.34	-50.79
CC(C)CC(C)(CNC(=O)C1CCC[N@@H+]1CC1=CC=CC=C1)C(=O)[O-]	REAL300004207081	0	55	0.0	-45.62	400.01	10.02	-35.60
CC(C)CC(C)(CNC(=O)C1CCC[N@H+]1CC1=CC=CC=C1)C(=O)[O-]	REAL300004207081	1	55	0.0	-50.82	407.52	10.60	-40.22
CC(C)CC(C)(CNC(=O)C1CCC[N@@H+]1CC1=CC=C(Cl)C=C1)C(=O)[O-]	REAL300004207929	1	55	0.0	-47.15	416.71	10.54	-36.61
CC(C)CC(C)(CNC(=O)C1CCC[N@H+]1CC1=CC=C(Cl)C=C1)C(=O)[O-]	REAL300004207929	1	55	0.0	-49.75	421.23	11.31	-38.44
CC(C)CC(C)(CNC(=O)C1CC[NH+](C2CC2)CC1)C(=O)[O-]	REAL300004208005	0	52	0.0	-59.62	371.81	8.80	-50.82
CC1=[NH+]C=C2CCC(C(=O)NCC(C)(CC(C)C)C(=O)[O-])CN21	REAL300004208038	1	50	0.0	-55.13	369.98	8.69	-46.44
CC(C)CC(C)(CNC(=O)C(C[NH+]1CCCC1)C1=CC=CC=C1)C(=O)[O-]	REAL300004208039	0	58	0.0	-57.87	419.70	10.74	-47.13
CC1=NC(C[NH+]2CCC(C(=O)NCC(C)(CC(C)C)C(=O)[O-])CC2)=CS1	REAL300004208113	1	57	0.0	-62.11	430.42	8.89	-53.22
CC(C)CC(C)(CNC(=O)C(C)N1CC[NH+](C)CC1)C(=O)[O-]	REAL300004208114	1	53	0.0	-62.84	375.35	5.73	-57.11
CC(C)CC(C)(CNC(=O)CCC1=CC=C(OCC[NH+](C)C)C=C1)C(=O)[O-]	REAL300004208199	0	61	0.0	-69.60	457.99	10.70	-58.90
CC(C)CC(C)(CNC(=O)C1=CC=CC(C[N@H+](C)CC2=CC=CC=C2)=C1)C(=O)[O-]	REAL300004208211	0	61	0.0	-73.65	457.72	13.03	-60.62
CC(C)CC(C)(CNC(=O)C1=CC=CC(C[N@@H+](C)CC2=CC=CC=C2)=C1)C(=O)[O-]	REAL300004208211	1	61	0.0	-73.15	457.73	13.03	-60.12
CC(C)CC(C)(CNC(=O)C1(C)CC[NH+](CC2=CC=CC=C2)CC1)C(=O)[O-]	REAL300004208213	0	61	0.0	-63.29	437.82	11.72	-51.57
CC(C)CC(C)(CNC(=O)C1=CN2C=[NH+]C=C2C=C1)C(=O)[O-]	REAL300004208272	0	43	0.0	-62.16	332.34	9.40	-52.76
CC(C)CC(C)(CNC(=O)C1(C[NH+](C)C)CCCCC1)C(=O)[O-]	REAL300004208302	0	57	0.0	-65.30	389.06	9.55	-55.75
CC(C)CC(C)(CNC(=O)CC[N@H+](C)C1CCCCC1)C(=O)[O-]	REAL300004208306	0	57	0.0	-55.28	399.30	9.75	-45.53
CC(C)CC(C)(CNC(=O)CC[N@@H+](C)C1CCCCC1)C(=O)[O-]	REAL300004208306	1	57	0.0	-58.42	402.32	9.55	-48.87
CC(C)CC(C)(CNC(=O)C1CCCC[N@@H+]1CC1=CC=C(F)C=C1)C(=O)[O-]	REAL300004208328	1	58	0.0	-47.87	411.06	11.10	-36.77
CC(C)CC(C)(CNC(=O)C1CCCC[N@H+]1CC1=CC=C(F)C=C1)C(=O)[O-]	REAL300004208328	1	58	0.0	-53.62	427.84	11.07	-42.55
CC(C)CC(C)(CNC(=O)C1CCC[N@@H+]1CC1=CC=C(F)C=C1)C(=O)[O-]	REAL300004208329	1	55	0.0	-47.90	406.39	10.09	-37.81
CC(C)CC(C)(CNC(=O)C1CCC[N@H+]1CC1=CC=C(F)C=C1)C(=O)[O-]	REAL300004208329	1	55	0.0	-54.23	413.94	10.65	-43.58
CC(C)CC(C)(CNC(=O)C1=CC=C(NC2=CC=[NH+]C=C2)C=C1)C(=O)[O-]	REAL300004208385	0	51	0.0	-70.35	393.62	8.68	-61.67
CC(C)CC(C)(CNC(=O)C1CCCC[N@@H+]1C1CCCC1)C(=O)[O-]	REAL300004208413	0	58	0.0	-50.17	400.60	9.75	-40.42
CC(C)CC(C)(CNC(=O)C1CCCC[N@H+]1C1CCCC1)C(=O)[O-]	REAL300004208413	1	58	0.0	-46.78	392.95	10.12	-36.66
CC(C)CC(C)(CNC(=O)C1CCC([NH+]2CCOCC2)CC1)C(=O)[O-]	REAL300004208414	0	59	0.0	-64.30	414.09	8.20	-56.10
CC1=[NH+]C=CN1CCCC(=O)NCC(C)(CC(C)C)C(=O)[O-]	REAL300004208446	1	49	0.0	-57.91	373.17	9.01	-48.90
CC(C)CC(C)(CNC(=O)CCCC[NH+]1CCOCC1)C(=O)[O-]	REAL300004208447	1	55	0.0	-65.09	400.14	7.48	-57.61
CC[N@H+](CC1=CC=C(C(=O)NCC(C)(CC(C)C)C(=O)[O-])C=C1)C(C)C	REAL300004208449	0	60	0.0	-70.51	421.56	10.87	-59.64
CC[N@@H+](CC1=CC=C(C(=O)NCC(C)(CC(C)C)C(=O)[O-])C=C1)C(C)C	REAL300004208449	1	60	0.0	-68.58	418.17	11.04	-57.54
CC(C)CC(C)(CNC(=O)C1CC[N@H+](CC2=CC=CC=C2)C1)C(=O)[O-]	REAL300004208473	0	55	0.0	-55.42	405.38	10.65	-44.77
CC(C)CC(C)(CNC(=O)C1CC[N@@H+](CC2=CC=CC=C2)C1)C(=O)[O-]	REAL300004208473	1	55	0.0	-60.27	408.43	10.49	-49.78
CC(C)CC(C)(CNC(=O)C1CC[NH+](C2CCSC2)CC1)C(=O)[O-]	REAL300004208474	0	56	0.0	-66.65	402.19	9.57	-57.08
CC(C)CC(C)(CNC(=O)C(C1=CC=CC=C1)N1CC[NH+](C)CC1)C(=O)[O-]	REAL300004208502	1	60	0.0	-63.16	433.25	9.21	-53.95
CC(C)CC(C)(CNC(=O)CC1([NH+]2CCOCC2)CCCC1)C(=O)[O-]	REAL300004208503	0	59	0.0	-56.52	399.09	7.79	-48.73
CCC(C(=O)NCC(C)(CC(C)C)C(=O)[O-])[NH+](CC)CC	REAL300004208507	0	53	0.0	-47.61	367.33	8.52	-39.09
CC(C)CC(C)(CNC(=O)C(C)[N@H+](C)CC1=CC=CC=C1)C(=O)[O-]	REAL300004208509	0	54	0.0	-54.77	398.04	9.89	-44.88
CC(C)CC(C)(CNC(=O)C(C)[N@@H+](C)CC1=CC=CC=C1)C(=O)[O-]	REAL300004208509	1	54	0.0	-52.28	396.03	9.93	-42.35
CC(C)CC(C)(CNC(=O)C1CCC[N@H+](CCC2=CC=CC=C2)C1)C(=O)[O-]	REAL300004208520	0	61	0.0	-60.83	445.81	11.97	-48.86
CC(C)CC(C)(CNC(=O)C1CCC[N@@H+](CCC2=CC=CC=C2)C1)C(=O)[O-]	REAL300004208520	1	61	0.0	-60.69	444.48	12.20	-48.49
CC(C)CC(C)(CNC(=O)C1=CC=C(C[NH+](C)C)N=C1)C(=O)[O-]	REAL300004208548	0	50	0.0	-66.74	374.76	7.80	-58.94
CCC[NH+](CCC)CCCC(=O)NCC(C)(CC(C)C)C(=O)[O-]	REAL300004208559	0	59	0.0	-61.80	426.09	10.19	-51.61
CC(C)CC(C)(CNC(=O)C(C1=CC=CC=C1)[NH+]1CCC(O)CC1)C(=O)[O-]	REAL300004208560	1	59	0.0	-51.66	429.62	7.99	-43.67
CC[N@H+](C)C(C(=O)NCC(C)(CC(C)C)C(=O)[O-])C1=CC=CC=C1	REAL300004208561	0	54	0.0	-47.15	389.79	9.85	-37.30
CC[N@@H+](C)C(C(=O)NCC(C)(CC(C)C)C(=O)[O-])C1=CC=CC=C1	REAL300004208561	1	54	0.0	-46.28	394.72	10.26	-36.02
CC[NH+](CC)C(C(=O)NCC(C)(CC(C)C)C(=O)[O-])C1=CC=CC=C1	REAL300004208566	0	57	0.0	-50.59	402.56	10.12	-40.47
CC(C)CC(C)(CNC(=O)CN1C=C[NH+]=C1C(C)C)C(=O)[O-]	REAL300004208573	1	49	0.0	-48.03	366.30	8.88	-39.15
CC(C)CC(C)(CNC(=O)C(C1=CC=C(Cl)C=C1)[NH+](C)C)C(=O)[O-]	REAL300004208575	1	51	0.0	-49.15	393.27	9.89	-39.26
CC(C)CC(C)(CNC(=O)C1=CC=C(C[NH+]2CCCC2)C=C1)C(=O)[O-]	REAL300004208589	0	55	0.0	-71.79	406.15	10.62	-61.17
CC(C)CC(C)(CNC(=O)C1=CC=CC(C[NH+]2CCCCC2)=C1)C(=O)[O-]	REAL300004208596	0	58	0.0	-68.35	423.63	11.29	-57.06
CCN1CCC([NH+]2CCC(C(=O)NCC(C)(CC(C)C)C(=O)[O-])CC2)CC1	REAL300004208603	0	66	0.0	-61.57	457.23	8.87	-52.70
CC(C)CC(C)(CNC(=O)C1=CC=C(C[NH+]2CC(C)OC(C)C2)C=C1)C(=O)[O-]	REAL300004208610	1	62	0.0	-71.28	455.14	10.26	-61.02
CC(C)CC(C)(CNC(=O)CC1C[N@H+](CC2=CC=CC=C2)CCO1)C(=O)[O-]	REAL300004208621	1	59	0.0	-64.12	427.15	10.66	-53.46
CC(C)CC(C)(CNC(=O)CC1C[N@@H+](CC2=CC=CC=C2)CCO1)C(=O)[O-]	REAL300004208621	1	59	0.0	-66.57	429.99	10.39	-56.18
CC(C)CC(C)(CNC(=O)C1CCCC[N@@H+]1CC1=CC=CC=C1)C(=O)[O-]	REAL300004208637	0	58	0.0	-48.57	418.42	11.26	-37.31
CC(C)CC(C)(CNC(=O)C1CCCC[N@H+]1CC1=CC=CC=C1)C(=O)[O-]	REAL300004208637	1	58	0.0	-47.38	411.35	10.88	-36.50
CC1=C(C(=O)NCC(C)(CC(C)C)C(=O)[O-])C=NN1C1=CC=[NH+]C=C1	REAL300004208639	1	49	0.0	-72.61	376.32	7.74	-64.87
CC(C)CC(C)(CNC(=O)C1=CC=C(C[NH+]2CCCCC2)C=C1)C(=O)[O-]	REAL300004208647	0	58	0.0	-72.17	423.32	11.25	-60.92
CC(C)CC(C)(CNC(=O)C1=NOC(C[NH+]2CCCC2)=C1)C(=O)[O-]	REAL300004208659	1	51	0.0	-70.94	385.67	8.02	-62.92
CC(C)CC(C)(CNC(=O)C1=CC=C(CC[NH+](C)C)C=C1)C(=O)[O-]	REAL300004208660	0	54	0.0	-71.64	401.53	10.49	-61.15
CNC1=[NH+]C(C)=CC=C1C(=O)NCC(C)(CC(C)C)C(=O)[O-]	REAL300004208671	1	47	0.0	-50.84	353.84	7.06	-43.78
CC(C)CC(C)(CNC(=O)C1C[N@H+](CC2=CC=CC=C2)CCO1)C(=O)[O-]	REAL300004208672	1	56	0.0	-47.39	409.27	9.78	-37.61
CC(C)CC(C)(CNC(=O)C1C[N@@H+](CC2=CC=CC=C2)CCO1)C(=O)[O-]	REAL300004208672	1	56	0.0	-47.20	409.04	9.74	-37.46
CC(C)CC(C)(CNC(=O)C(C)[NH+]1CCC(CC2=CC=CC=C2)CC1)C(=O)[O-]	REAL300004208686	0	64	0.0	-47.25	457.78	12.63	-34.62
CC(C)CC(C)(CNC(=O)C(C)[NH+]1CCSCC1)C(=O)[O-]	REAL300004208727	1	49	0.0	-48.81	354.20	8.05	-40.76
CC(C)CC(C)(CNC(=O)C[N@H+](C)CC(C)(C)C)C(=O)[O-]	REAL300004208733	0	53	0.0	-48.65	369.33	8.70	-39.95
CC(C)CC(C)(CNC(=O)C[N@@H+](C)CC(C)(C)C)C(=O)[O-]	REAL300004208733	1	53	0.0	-50.89	371.13	8.65	-42.24
CC(C)CC(C)(CNC(=O)C[N@H+](C)CCC1=CC=CC=C1)C(=O)[O-]	REAL300004208735	0	54	0.0	-55.03	401.01	10.31	-44.72
CC(C)CC(C)(CNC(=O)C[N@@H+](C)CCC1=CC=CC=C1)C(=O)[O-]	REAL300004208735	1	54	0.0	-53.02	399.80	10.59	-42.43
COCCOCC[N@H+](C)CCC(=O)NCC(C)(CC(C)C)C(=O)[O-]	REAL300004208736	0	58	0.0	-56.17	428.90	6.74	-49.43
COCCOCC[N@@H+](C)CCC(=O)NCC(C)(CC(C)C)C(=O)[O-]	REAL300004208736	1	58	0.0	-59.39	430.34	6.52	-52.87
CC(C)CC(C)(CNC(=O)CC1(O)CCC[N@H+](C)C1)C(=O)[O-]	REAL300004208740	0	52	0.0	-54.98	369.11	6.52	-48.46
CC(C)CC(C)(CNC(=O)CC1(O)CCC[N@@H+](C)C1)C(=O)[O-]	REAL300004208740	1	52	0.0	-51.64	360.33	6.35	-45.29
CC(C)CC(C)(CNC(=O)CCC[NH+]1CCN(C2=CC=CC=C2)CC1)C(=O)[O-]	REAL300004208750	0	63	0.0	-66.33	455.94	10.08	-56.25
CC(C)CC(C)(CNC(=O)C1CCCC[N@@H+]1CC1=CC=NC=C1)C(=O)[O-]	REAL300004208751	1	57	0.0	-48.65	415.75	9.28	-39.37
CC(C)CC(C)(CNC(=O)C1CCCC[N@H+]1CC1=CC=NC=C1)C(=O)[O-]	REAL300004208751	1	57	0.0	-49.21	403.86	9.31	-39.90
CCCCCC[N@H+](C)CC(=O)NCC(C)(CC(C)C)C(=O)[O-]	REAL300004208754	0	56	0.0	-52.40	405.61	9.64	-42.76
CCCCCC[N@@H+](C)CC(=O)NCC(C)(CC(C)C)C(=O)[O-]	REAL300004208754	1	56	0.0	-53.36	405.92	9.85	-43.51
CC(C)CC(C)(CNC(=O)C1=CC2=C[NH+]=CN2C=C1)C(=O)[O-]	REAL300004208766	1	43	0.0	-65.28	332.61	9.40	-55.88
CC(C)CC(C)(CNC(=O)C[N@H+](C)C1CCSC1)C(=O)[O-]	REAL300004208784	0	49	0.0	-54.16	360.01	8.38	-45.78
CC(C)CC(C)(CNC(=O)C[N@@H+](C)C1CCSC1)C(=O)[O-]	REAL300004208784	1	49	0.0	-53.39	361.61	8.39	-45.00
CC(C)CC(C)(CNC(=O)CCN1CC[NH+](C(C)C)CC1)C(=O)[O-]	REAL300004208800	0	59	0.0	-60.54	417.55	7.29	-53.25
CC(C)CC(C)(CNC(=O)CC[NH+]1CCN(C(C)C)CC1)C(=O)[O-]	REAL300004208800	1	59	0.0	-58.13	415.74	7.04	-51.09
CC(C)CC(C)(CNC(=O)CCCN1CC[NH+](C(C)C)CC1)C(=O)[O-]	REAL300004208801	0	62	0.0	-63.33	439.05	8.08	-55.25
CC(C)CC(C)(CNC(=O)CCC[NH+]1CCN(C(C)C)CC1)C(=O)[O-]	REAL300004208801	1	62	0.0	-61.14	435.36	7.88	-53.26
CC(C)CC(C)(CNC(=O)C1CCCC2CCC[N@@H+]21)C(=O)[O-]	REAL300004208802	0	52	0.0	-49.48	357.06	8.74	-40.74
CC(C)CC(C)(CNC(=O)C1CCCC2CCC[N@H+]21)C(=O)[O-]	REAL300004208802	1	52	0.0	-50.99	359.55	8.54	-42.45
CC(C)CC(C)(CNC(=O)C1=CN(CC[NH+](C)C)N=C1)C(=O)[O-]	REAL300004208804	0	51	0.0	-74.33	387.17	7.45	-66.88
CC1=CC=CC(N2CC[NH+](CCC(=O)NCC(C)(CC(C)C)C(=O)[O-])CC2)=C1	REAL300004208811	0	63	0.0	-58.75	455.07	10.16	-48.59
CC(C)CC(C)(CNC(=O)CC[NH+]1CCN(C2=CC=CC=C2)CC1)C(=O)[O-]	REAL300004208813	0	60	0.0	-62.42	436.71	9.30	-53.12
CC(C)CC(C)(CNC(=O)C1CCC[N@H+](CC2=CC=CN=C2)C1)C(=O)[O-]	REAL300004208816	0	57	0.0	-63.29	420.16	9.50	-53.79
CC(C)CC(C)(CNC(=O)C1CCC[N@@H+](CC2=CC=CN=C2)C1)C(=O)[O-]	REAL300004208816	1	57	0.0	-60.22	416.82	9.59	-50.63
CC(C)CC(C)(CNC(=O)C(C)[N@@H+]1CCC2=CC=CC=C2C1)C(=O)[O-]	REAL300004208821	1	55	0.0	-49.32	395.35	10.75	-38.57
CC(C)CC(C)(CNC(=O)C(C)[N@H+]1CCC2=CC=CC=C2C1)C(=O)[O-]	REAL300004208821	1	55	0.0	-49.12	395.57	10.67	-38.45
CC(C)CC(C)(CNC(=O)CC1CC[N@H+](CC2=CC=CC=C2)C1)C(=O)[O-]	REAL300004208849	0	58	0.0	-62.78	425.24	11.03	-51.75
CC(C)CC(C)(CNC(=O)CC1CC[N@@H+](CC2=CC=CC=C2)C1)C(=O)[O-]	REAL300004208849	1	58	0.0	-63.19	426.87	11.14	-52.05
CC(C)CC(C)(CNC(=O)C1=NN(CC[NH+](C)C)C=C1)C(=O)[O-]	REAL300004208864	0	51	0.0	-70.16	384.28	7.69	-62.47
CC(C)CC(C)(CNC(=O)C1=CC=NN1CC[NH+](C)C)C(=O)[O-]	REAL300004208865	0	51	0.0	-56.68	382.00	7.39	-49.29
CCC1=[NH+]C=CN1C(C)CC(=O)NCC(C)(CC(C)C)C(=O)[O-]	REAL300004208871	1	52	0.0	-52.57	388.11	9.11	-43.46
CC(C)CC(C)(CNC(=O)C1C[N@H+](C)CC(C)O1)C(=O)[O-]	REAL300004208882	1	49	0.0	-57.54	360.49	7.06	-50.48
CC(C)CC(C)(CNC(=O)C1C[N@@H+](C)CC(C)O1)C(=O)[O-]	REAL300004208882	1	49	0.0	-44.69	353.11	6.95	-37.74
CC(C)CC(C)(CNC(=O)C1CCC[N@H+](CC2=CC=CC(F)=C2)C1)C(=O)[O-]	REAL300004208888	0	58	0.0	-63.71	431.47	11.21	-52.50
CC(C)CC(C)(CNC(=O)C1CCC[N@@H+](CC2=CC=CC(F)=C2)C1)C(=O)[O-]	REAL300004208888	1	58	0.0	-56.80	423.62	11.36	-45.44
CC(C)CC(C)(CNC(=O)C1CCC[N@@H+]1CC1=CC=CC=N1)C(=O)[O-]	REAL300004208889	1	54	0.0	-47.67	394.25	8.68	-38.99
CC(C)CC(C)(CNC(=O)C1CCC[N@H+]1CC1=CC=CC=N1)C(=O)[O-]	REAL300004208889	1	54	0.0	-49.14	396.02	8.20	-40.94
CC(C)CC(C)(CNC(=O)C(C)C[NH+]1CCOCC1)C(=O)[O-]	REAL300004208894	0	52	0.0	-51.74	375.10	6.87	-44.87
CC(C)CC(C)(CNC(=O)CC[NH+]1CCN(C2=CC=CC=N2)CC1)C(=O)[O-]	REAL300004208895	0	59	0.0	-60.44	432.68	8.65	-51.79
CC[N@@H+]1CCOC(C(=O)NCC(C)(CC(C)C)C(=O)[O-])C1	REAL300004208917	1	49	0.0	-61.15	357.35	6.99	-54.16
CC[N@H+]1CCOC(C(=O)NCC(C)(CC(C)C)C(=O)[O-])C1	REAL300004208917	1	49	0.0	-59.29	354.15	7.30	-51.99
CC(C)CC(C)(CNC(=O)C1CC[NH+](CC2=NC=CN2C)CC1)C(=O)[O-]	REAL300004208950	1	58	0.0	-64.06	417.40	9.60	-54.46
CC(C)CC(C)(CNC(=O)C1CC[N@@H+](C2CCCCC2)C1)C(=O)[O-]	REAL300004208951	0	58	0.0	-56.74	406.72	9.78	-46.96
CC(C)CC(C)(CNC(=O)C1CC[N@H+](C2CCCCC2)C1)C(=O)[O-]	REAL300004208951	1	58	0.0	-59.04	409.25	9.83	-49.21
CC(C)CC(C)(CNC(=O)C12CCC[NH+](CCC1)C2)C(=O)[O-]	REAL300004208970	0	52	0.0	-62.78	359.76	8.10	-54.68
CC(C)CC(C)(CNC(=O)C1(C)CC(O)C[N@@H+]1C)C(=O)[O-]	REAL300004208974	0	49	0.0	-46.09	348.67	4.07	-42.02
CC(C)CC(C)(CNC(=O)C1(C)CC(O)C[N@H+]1C)C(=O)[O-]	REAL300004208974	1	49	0.0	-56.87	350.74	4.00	-52.87
CC(C)CC(C)(CNC(=O)C1CCC2CCCC[N@@H+]21)C(=O)[O-]	REAL300004208975	0	52	0.0	-46.17	367.00	9.08	-37.09
CC(C)CC(C)(CNC(=O)C1CCC2CCCC[N@H+]21)C(=O)[O-]	REAL300004208975	1	52	0.0	-47.57	369.66	8.77	-38.80
CC(C)CC(C)(CNC(=O)C(C)(C)C[NH+]1CCOCC1)C(=O)[O-]	REAL300004208983	0	55	0.0	-58.75	383.66	6.89	-51.86
CC(C)CC(C)(CNC(=O)C1CC[N@@H+](C(C)C)CC1C1=CN(C)N=C1)C(=O)[O-]	REAL300004208988	0	64	0.0	-64.90	451.00	9.64	-55.26
CC(C)CC(C)(CNC(=O)C1CC[N@H+](C(C)C)CC1C1=CN(C)N=C1)C(=O)[O-]	REAL300004208988	1	64	0.0	-62.34	445.24	9.10	-53.24
CC(C)CC(C)(CNC(=O)C1CC[N@H+](C)CC1C1=CN(C)N=C1)C(=O)[O-]	REAL300004208989	0	58	0.0	-64.88	418.55	8.28	-56.60
CC(C)CC(C)(CNC(=O)C1CC[N@@H+](C)CC1C1=CN(C)N=C1)C(=O)[O-]	REAL300004208989	1	58	0.0	-63.37	415.47	8.51	-54.86
CC(C)CC(C)(CNC(=O)C1=CC=CC(CN2CC[NH+](C)CC2)=C1)C(=O)[O-]	REAL300004208994	0	60	0.0	-68.23	437.58	9.07	-59.16
CC(C)CC(C)(CNC(=O)C1=CC=C(CN2CC[NH+](C)CC2)C=C1)C(=O)[O-]	REAL300004208995	0	60	0.0	-71.63	439.96	8.80	-62.83
CC(C)CC(C)(CNC(=O)C1=CC=C(C[NH+]2CCN(C)CC2)C=C1)C(=O)[O-]	REAL300004208995	1	60	0.0	-72.80	440.15	8.74	-64.06
CC[NH+](CC)CCOC1=CC=C(C(=O)NCC(C)(CC(C)C)C(=O)[O-])C=C1	REAL300004208996	0	61	0.0	-69.05	445.20	10.52	-58.53
CC(C)CC(C)(CNC(=O)C1CC[NH+](C(C)C)CC1)C(=O)[O-]	REAL300004209003	0	54	0.0	-60.97	377.45	8.72	-52.25
CC(C)CC(C)(CNC(=O)C1=CC=C(C[NH+]2CCC(CO)CC2)C=C1)C(=O)[O-]	REAL300004209122	0	62	0.0	-70.07	452.27	8.82	-61.25
CC(C)CC(C)(CNC(=O)C1=CC=CC(C[NH+](C)C)=C1)C(=O)[O-]	REAL300004209126	0	51	0.0	-71.24	381.01	9.45	-61.79
CC(C)CC(C)(CNC(=O)C1CCC[N@H+](CC2=CC=CC=C2)C1)C(=O)[O-]	REAL300004209127	0	58	0.0	-59.14	425.06	11.14	-48.00
CC(C)CC(C)(CNC(=O)C1CCC[N@@H+](CC2=CC=CC=C2)C1)C(=O)[O-]	REAL300004209127	1	58	0.0	-56.40	421.91	11.35	-45.05
C#CC[NH+]1CCC(C(=O)NCC(C)(CC(C)C)C(=O)[O-])CC1	REAL300004209195	0	50	0.0	-62.99	371.65	8.76	-54.23
CCC[N@@H+]1CCCCC1C(=O)NCC(C)(CC(C)C)C(=O)[O-]	REAL300004209197	0	54	0.0	-54.00	374.67	8.81	-45.19
CCC[N@H+]1CCCCC1C(=O)NCC(C)(CC(C)C)C(=O)[O-]	REAL300004209197	1	54	0.0	-50.75	375.42	8.86	-41.89
CC(C)CC(C)(CNC(=O)C1=CC=CC=C1C[NH+](C)C)C(=O)[O-]	REAL300004209199	0	51	0.0	-48.79	371.95	9.80	-38.99
CC[NH+]1CCN(CCC(=O)NCC(C)(CC(C)C)C(=O)[O-])CC1	REAL300004209201	0	56	0.0	-65.25	399.09	6.45	-58.80
CCN1CC[NH+](CCC(=O)NCC(C)(CC(C)C)C(=O)[O-])CC1	REAL300004209201	1	56	0.0	-56.60	400.75	6.55	-50.05
CC(C)CC(C)(CNC(=O)C(C(C)C)[NH+]1CCCCC1)C(=O)[O-]	REAL300004209203	0	57	0.0	-45.87	392.01	9.30	-36.57
CC(C)CC(C)(CNC(=O)C(C1=CC=CC=C1)[NH+](C)C)C(=O)[O-]	REAL300004209204	1	51	0.0	-47.88	376.89	9.61	-38.27
CC(C)CC(C)(CNC(=O)C1(O)CC[N@H+](CC2=CC=CC=C2)C1)C(=O)[O-]	REAL300004209208	0	56	0.0	-54.53	412.84	7.33	-47.20
CC(C)CC(C)(CNC(=O)C1(O)CC[N@@H+](CC2=CC=CC=C2)C1)C(=O)[O-]	REAL300004209208	1	56	0.0	-56.06	416.06	7.38	-48.68
CC(C)CC(C)(CNC(=O)CCN1C=C[NH+]=C1C(C)C)C(=O)[O-]	REAL300004209214	1	52	0.0	-54.08	389.35	9.11	-44.97
CC(C)CC(C)(CNC(=O)C1=C(C[NH+](C)C)C2=CC=CC=C2O1)C(=O)[O-]	REAL300004209215	0	54	0.0	-61.18	407.70	9.75	-51.43
CC(C)CC(C)(CNC(=O)C1CCC[N@@H+]1C1CCCC1)C(=O)[O-]	REAL300004209220	0	55	0.0	-46.91	381.91	9.71	-37.20
CC(C)CC(C)(CNC(=O)C1CCC[N@H+]1C1CCCC1)C(=O)[O-]	REAL300004209220	1	55	0.0	-47.29	384.07	9.54	-37.75
CC(C)CC(C)(CNC(=O)C(C(C)C)[NH+]1CC(C)OC(C)C1)C(=O)[O-]	REAL300004209248	1	61	0.0	-47.89	424.08	8.44	-39.45
CC(C)CC(C)(CNC(=O)C(C)[NH+]1CCCCCC1)C(=O)[O-]	REAL300004209249	0	54	0.0	-49.30	373.16	8.64	-40.66
CC(C)CC(C)(CNC(=O)C1=CC=C2NC3=C(C[N@H+](C)CC3)C2=C1)C(=O)[O-]	REAL300004209284	1	56	0.0	-74.92	415.20	9.84	-65.08
CC(C)CC(C)(CNC(=O)C1=CC=C2NC3=C(C[N@@H+](C)CC3)C2=C1)C(=O)[O-]	REAL300004209284	1	56	0.0	-73.76	413.85	10.09	-63.67
CC[NH+](CC)CC1=CC=C(C(=O)NCC(C)(CC(C)C)C(=O)[O-])O1	REAL300004209342	0	54	0.0	-64.92	403.78	9.18	-55.74
CC(C)CC(C)(CNC(=O)CCCC[NH+]1CCCC1)C(=O)[O-]	REAL300004209343	0	54	0.0	-60.57	392.00	9.47	-51.10
CC1=CC=C(N2CCC(C(=O)NCC(C)(CC(C)C)C(=O)[O-])CC2)[NH+]=C1	REAL300004209345	1	57	0.0	-57.57	413.88	9.23	-48.34
CC(C)CC(C)(CNC(=O)C[N@H+](C)CC1=CC=CC=C1)C(=O)[O-]	REAL300004209346	1	51	0.0	-54.15	378.54	9.47	-44.68
CC(C)CC(C)(CNC(=O)C[N@@H+](C)CC1=CC=CC=C1)C(=O)[O-]	REAL300004209346	1	51	0.0	-51.87	377.32	9.75	-42.12
CC(C)CC(C)(CNC(=O)C1=CC=C(N2CC[NH+](C(C)C)CC2)C=C1)C(=O)[O-]	REAL300004209350	0	63	0.0	-71.40	450.08	9.82	-61.58
CC(C)CC(C)(CNC(=O)C1=CN(C2=CC=[NH+]C=C2)N=C1)C(=O)[O-]	REAL300004209365	1	46	0.0	-72.47	362.16	7.39	-65.08
CC(C)CC(C)(CNC(=O)C1=NOC(C[NH+](C)C)=C1)C(=O)[O-]	REAL300004209394	1	47	0.0	-72.79	361.28	6.92	-65.87
CC(C)CC(C)(CNC(=O)C1C[N@H+](CC2=CC=CC=C2)CC1C)C(=O)[O-]	REAL300004209399	0	58	0.0	-60.85	423.75	10.88	-49.97
CC(C)CC(C)(CNC(=O)C1C[N@@H+](CC2=CC=CC=C2)CC1C)C(=O)[O-]	REAL300004209399	1	58	0.0	-62.42	428.61	10.92	-51.50
CC(C)CC(C)(CNC(=O)C=CC1=CC=C(OCC[NH+](C)C)C=C1)C(=O)[O-]	REAL300004209423	0	59	0.0	-70.84	442.82	10.64	-60.20
CC(C)CC(C)(CNC(=O)COC1CC[NH+](C)CC1)C(=O)[O-]	REAL300004209440	0	52	0.0	-66.03	380.84	8.25	-57.78
CC(C)CC(C)(CNC(=O)C1=CC=C(C[NH+]2CCCCC2)O1)C(=O)[O-]	REAL300004209446	0	55	0.0	-63.69	406.96	9.85	-53.84
CC(C)CC(C)(CNC(=O)[C@H]1C[N@@H+](C(C)(C)C)C[C@@H]1C(F)(F)F)C(=O)[O-]	REAL300004209487	0	57	0.0	-50.65	414.54	9.16	-41.49
CC(C)CC(C)(CNC(=O)[C@H]1C[N@H+](C(C)(C)C)C[C@@H]1C(F)(F)F)C(=O)[O-]	REAL300004209487	1	57	0.0	-46.12	415.37	9.17	-36.95
CCC[N@@H+]1CCCC(C(=O)NCC(C)(CC(C)C)C(=O)[O-])C1	REAL300004209630	0	54	0.0	-56.42	386.13	8.96	-47.46
CCC[N@H+]1CCCC(C(=O)NCC(C)(CC(C)C)C(=O)[O-])C1	REAL300004209630	1	54	0.0	-58.26	387.66	8.98	-49.28
CC(C)C[N@@H+]1CCCC1C(=O)NCC(C)(CC(C)C)C(=O)[O-]	REAL300004209663	0	54	0.0	-51.29	386.63	9.27	-42.02
CC(C)C[N@H+]1CCCC1C(=O)NCC(C)(CC(C)C)C(=O)[O-]	REAL300004209663	1	54	0.0	-49.82	385.68	9.07	-40.75
CC(C)CC(C)(CNC(=O)C[NH+]1CCC(CO)CC1)C(=O)[O-]	REAL300004209664	1	52	0.0	-51.03	374.91	5.30	-45.73
CC(C)CC(C)(CNC(=O)[C@]12CC[C@H]1C[N@H+](CC1=CC=CC=C1)C2)C(=O)[O-]	REAL300004209761	0	59	0.0	-62.61	430.63	11.37	-51.24
CC(C)CC(C)(CNC(=O)[C@]12CC[C@H]1C[N@@H+](CC1=CC=CC=C1)C2)C(=O)[O-]	REAL300004209761	1	59	0.0	-60.88	429.58	11.41	-49.47
CC(C)CC(C)(CNC(=O)C1CCCC[N@@H+]1CC1=CC=CC(F)=C1)C(=O)[O-]	REAL300004209799	1	58	0.0	-51.14	417.64	10.94	-40.20
CC(C)CC(C)(CNC(=O)C1CCCC[N@H+]1CC1=CC=CC(F)=C1)C(=O)[O-]	REAL300004209799	1	58	0.0	-53.72	416.25	11.22	-42.50
CC(C)CC(C)(CNC(=O)C1CCC[N@@H+](C(C)C)C1)C(=O)[O-]	REAL300004209887	0	54	0.0	-55.85	381.06	8.71	-47.14
CC(C)CC(C)(CNC(=O)C1CCC[N@H+](C(C)C)C1)C(=O)[O-]	REAL300004209887	1	54	0.0	-55.89	381.13	8.71	-47.18
CC(C)CC(C)(CNC(=O)C1C[N@H+](C)CC1C(F)(F)F)C(=O)[O-]	REAL300004209888	0	48	0.0	-62.74	358.20	7.67	-55.07
CC(C)CC(C)(CNC(=O)C1C[N@@H+](C)CC1C(F)(F)F)C(=O)[O-]	REAL300004209888	1	48	0.0	-65.67	358.23	7.70	-57.97
CC1=C(C)[NH+]=C(CCC(=O)NCC(C)(CC(C)C)C(=O)[O-])N1	REAL300004209914	1	49	0.0	-54.51	374.15	7.24	-47.27
CC(C)CC(C)(CNC(=O)C1=CC=CC(CC[NH+](C)C)=C1)C(=O)[O-]	REAL300004210393	0	54	0.0	-73.78	403.51	10.27	-63.51
CC(C)CC(C)(CNC(=O)C1=CC=C(OCC[NH+](C)C)C=C1)C(=O)[O-]	REAL300004210400	0	55	0.0	-72.16	412.36	9.29	-62.87
CC(C)CC(C)(CNC(=O)CC1CC[NH+](CC2=CC=CC=C2)CC1)C(=O)[O-]	REAL300004210489	0	61	0.0	-60.69	441.59	11.82	-48.87
CC(C)CC(C)(CNC(=O)C1=CC=C(C[N@@H+]2CCOC(C)C2)C=C1)C(=O)[O-]	REAL300004210491	1	59	0.0	-70.04	424.37	9.83	-60.21
CC(C)CC(C)(CNC(=O)C1=CC=C(C[N@H+]2CCOC(C)C2)C=C1)C(=O)[O-]	REAL300004210491	1	59	0.0	-70.81	426.32	9.82	-60.99
CC(C)CC(C)(CNC(=O)[C@H]1CC[C@@H]([NH+](C)C)CC1)C(=O)[O-]	REAL300004210536	0	54	0.0	-61.69	374.21	8.57	-53.12
CC(C)C[N@@H+]1CCCC(C(=O)NCC(C)(CC(C)C)C(=O)[O-])C1	REAL300004210603	0	57	0.0	-57.31	405.25	9.77	-47.54
CC(C)C[N@H+]1CCCC(C(=O)NCC(C)(CC(C)C)C(=O)[O-])C1	REAL300004210603	1	57	0.0	-57.31	405.25	9.77	-47.54
CC(C)CC(C)(CNC(=O)C1=CC=C(CN(C)C)O1)C(=O)[O-]	REAL300004210609	0	48	0.0	-66.75	365.86	7.62	-59.13
CC(C)CC(C)(CNC(=O)C1=CC=C(C[NH+](C)C)O1)C(=O)[O-]	REAL300004210609	1	48	0.0	-66.75	365.86	7.62	-59.13
CC(C)CC(C)(CNC(=O)C(C)(C)C1CCC[N@H+](C)C1)C(=O)[O-]	REAL300004210615	0	57	0.0	-66.96	384.40	8.61	-58.35
CC(C)CC(C)(CNC(=O)C(C)(C)C1CCC[N@@H+](C)C1)C(=O)[O-]	REAL300004210615	1	57	0.0	-66.96	384.40	8.61	-58.35
CC(C)CC(C)(CNC(=O)C12CC(C1)C[N@@H+]2C1CC1)C(=O)[O-]	REAL300004210618	0	50	0.0	-46.12	359.54	9.17	-36.95
O=C([O-])[C@@H]1C[C@H](NC(=O)C2CC[NH+](CC3=CC=CC=C3)CC2)[C@H]2C[C@H]21	REAL300004211966	0	51	0.0	-78.68	390.30	10.55	-68.13
O=C([O-])[C@@H]1C[C@H](NC(=O)C2CCC[N@@H+]2CC2=CC=CC=C2)[C@H]2C[C@H]21	REAL300004212748	0	48	0.0	-63.76	367.39	9.48	-54.28
O=C([O-])[C@@H]1C[C@H](NC(=O)C2CCC[N@H+]2CC2=CC=CC=C2)[C@H]2C[C@H]21	REAL300004212748	1	48	0.0	-66.72	373.26	10.01	-56.71
O=C([O-])[C@@H]1C[C@H](NC(=O)C2CCC[N@@H+]2CC2=CC=C(Cl)C=C2)[C@H]2C[C@H]21	REAL300004213532	1	48	0.0	-66.98	384.59	10.01	-56.97
O=C([O-])[C@@H]1C[C@H](NC(=O)C2CCC[N@H+]2CC2=CC=C(Cl)C=C2)[C@H]2C[C@H]21	REAL300004213532	1	48	0.0	-70.24	390.61	10.57	-59.67
CC1=[NH+]C=C2CCC(C(=O)N[C@H]3C[C@@H](C(=O)[O-])[C@@H]4C[C@@H]43)CN21	REAL300004213614	1	43	0.0	-66.01	337.17	8.10	-57.91
O=C([O-])[C@@H]1C[C@H](NC(=O)C(C[NH+]2CCCC2)C2=CC=CC=C2)[C@H]2C[C@H]21	REAL300004213615	0	51	0.0	-68.71	391.86	10.71	-58.00
CC1=NC(C[NH+]2CCC(C(=O)N[C@H]3C[C@@H](C(=O)[O-])[C@@H]4C[C@@H]43)CC2)=CS1	REAL300004213680	1	50	0.0	-77.78	397.89	8.34	-69.44
C[NH+](C)CCOC1=CC=C(CCC(=O)N[C@H]2C[C@@H](C(=O)[O-])[C@@H]3C[C@@H]32)C=C1	REAL300004213753	0	54	0.0	-78.70	423.45	10.12	-68.58
C[N@H+](CC1=CC=CC=C1)CC1=CC=CC(C(=O)N[C@H]2C[C@@H](C(=O)[O-])[C@@H]3C[C@@H]32)=C1	REAL300004213767	0	54	0.0	-79.71	425.11	12.49	-67.22
C[N@@H+](CC1=CC=CC=C1)CC1=CC=CC(C(=O)N[C@H]2C[C@@H](C(=O)[O-])[C@@H]3C[C@@H]32)=C1	REAL300004213767	1	54	0.0	-80.30	425.06	12.48	-67.82
CC1(C(=O)N[C@H]2C[C@@H](C(=O)[O-])[C@@H]3C[C@@H]32)CC[NH+](CC2=CC=CC=C2)CC1	REAL300004213768	0	54	0.0	-74.46	403.11	11.02	-63.44
O=C([O-])[C@@H]1C[C@H](NC(=O)C2(C(F)(F)F)CC[N@H+](CC3=CC=CC=C3)C2)[C@H]2C[C@H]21	REAL300004213810	0	51	0.0	-73.24	404.89	10.73	-62.51
O=C([O-])[C@@H]1C[C@H](NC(=O)C2(C(F)(F)F)CC[N@@H+](CC3=CC=CC=C3)C2)[C@H]2C[C@H]21	REAL300004213810	1	51	0.0	-66.54	405.47	10.75	-55.79
C[NH+](C)CC1(C(=O)N[C@H]2C[C@@H](C(=O)[O-])[C@@H]3C[C@@H]32)CCCCC1	REAL300004213847	0	50	0.0	-78.48	357.96	8.72	-69.76
C[N@H+](CCC(=O)N[C@H]1C[C@@H](C(=O)[O-])[C@@H]2C[C@@H]21)C1CCCCC1	REAL300004213850	0	50	0.0	-72.71	368.44	8.96	-63.75
C[N@@H+](CCC(=O)N[C@H]1C[C@@H](C(=O)[O-])[C@@H]2C[C@@H]21)C1CCCCC1	REAL300004213850	1	50	0.0	-73.14	368.44	8.97	-64.17
O=C([O-])[C@@H]1C[C@H](NC(=O)C2CCCC[N@@H+]2CC2=CC=C(F)C=C2)[C@H]2C[C@H]21	REAL300004213874	1	51	0.0	-72.67	395.37	10.59	-62.08
O=C([O-])[C@@H]1C[C@H](NC(=O)C2CCCC[N@H+]2CC2=CC=C(F)C=C2)[C@H]2C[C@H]21	REAL300004213874	1	51	0.0	-68.14	395.05	10.59	-57.55
O=C([O-])[C@@H]1C[C@H](NC(=O)C2CCC[N@@H+]2CC2=CC=C(F)C=C2)[C@H]2C[C@H]21	REAL300004213875	1	48	0.0	-67.82	374.26	9.56	-58.26
O=C([O-])[C@@H]1C[C@H](NC(=O)C2CCC[N@H+]2CC2=CC=C(F)C=C2)[C@H]2C[C@H]21	REAL300004213875	1	48	0.0	-71.22	380.29	10.12	-61.10
O=C([O-])[C@@H]1C[C@H](NC(=O)C2=CC=C(NC3=CC=[NH+]C=C3)C=C2)[C@H]2C[C@H]21	REAL300004213930	0	44	0.0	-79.73	359.44	8.02	-71.71
C[NH+](C)CCN1N=CC(C(=O)N[C@H]2C[C@@H](C(=O)[O-])[C@@H]3C[C@@H]32)=C1C1=CC=CC=C1	REAL300004213935	0	54	0.0	-80.62	423.61	10.15	-70.47
O=C([O-])[C@@H]1C[C@H](NC(=O)C2CCCC[N@@H+]2C2CCCC2)[C@H]2C[C@H]21	REAL300004213961	0	51	0.0	-64.53	366.82	9.15	-55.38
O=C([O-])[C@@H]1C[C@H](NC(=O)C2CCCC[N@H+]2C2CCCC2)[C@H]2C[C@H]21	REAL300004213961	1	51	0.0	-63.91	368.09	9.18	-54.73
O=C([O-])[C@@H]1C[C@H](NC(=O)C2CCC([NH+]3CCOCC3)CC2)[C@H]2C[C@H]21	REAL300004213962	0	52	0.0	-78.99	381.26	7.64	-71.35
O=C(CCCC[NH+]1CCOCC1)N[C@H]1C[C@@H](C(=O)[O-])[C@@H]2C[C@@H]21	REAL300004213990	1	48	0.0	-76.54	367.78	6.95	-69.59
CC[N@H+](CC1=CC=C(C(=O)N[C@H]2C[C@@H](C(=O)[O-])[C@@H]3C[C@@H]32)C=C1)C(C)C	REAL300004213991	0	53	0.0	-80.54	388.86	10.30	-70.24
CC[N@@H+](CC1=CC=C(C(=O)N[C@H]2C[C@@H](C(=O)[O-])[C@@H]3C[C@@H]32)C=C1)C(C)C	REAL300004213991	1	53	0.0	-78.51	387.05	10.03	-68.48
O=C([O-])[C@@H]1C[C@H](NC(=O)C2CC[N@H+](CC3=CC=CC=C3)C2)[C@H]2C[C@H]21	REAL300004214014	0	48	0.0	-72.70	374.92	9.87	-62.83
O=C([O-])[C@@H]1C[C@H](NC(=O)C2CC[N@@H+](CC3=CC=CC=C3)C2)[C@H]2C[C@H]21	REAL300004214014	1	48	0.0	-73.30	374.38	9.85	-63.45
O=C([O-])[C@@H]1C[C@H](NC(=O)C2CC[NH+](C3CCSC3)CC2)[C@H]2C[C@H]21	REAL300004214015	0	49	0.0	-81.72	373.32	9.25	-72.47
C[NH+]1CCN(C(C(=O)N[C@H]2C[C@@H](C(=O)[O-])[C@@H]3C[C@@H]32)C2=CC=CC=C2)CC1	REAL300004214037	1	53	0.0	-69.12	406.66	8.55	-60.57
O=C(CC1([NH+]2CCOCC2)CCCC1)N[C@H]1C[C@@H](C(=O)[O-])[C@@H]2C[C@@H]21	REAL300004214038	0	52	0.0	-72.94	366.80	7.22	-65.72
CC(C(=O)N[C@H]1C[C@@H](C(=O)[O-])[C@@H]2C[C@@H]21)[N@H+](C)CC1=CC=CC=C1	REAL300004214041	0	47	0.0	-70.63	364.51	9.36	-61.27
CC(C(=O)N[C@H]1C[C@@H](C(=O)[O-])[C@@H]2C[C@@H]21)[N@@H+](C)CC1=CC=CC=C1	REAL300004214041	1	47	0.0	-67.62	364.43	9.37	-58.25
O=C([O-])[C@@H]1C[C@H](NC(=O)C2CCC[N@H+](CCC3=CC=CC=C3)C2)[C@H]2C[C@H]21	REAL300004214051	0	54	0.0	-75.30	413.88	11.44	-63.86
O=C([O-])[C@@H]1C[C@H](NC(=O)C2CCC[N@@H+](CCC3=CC=CC=C3)C2)[C@H]2C[C@H]21	REAL300004214051	1	54	0.0	-68.80	406.92	11.63	-57.17
C[NH+](C)CC1=CC=C(C(=O)N[C@H]2C[C@@H](C(=O)[O-])[C@@H]3C[C@@H]32)C=N1	REAL300004214082	0	43	0.0	-79.22	343.96	7.40	-71.82
CCC[NH+](CCC)CCCC(=O)N[C@H]1C[C@@H](C(=O)[O-])[C@@H]2C[C@@H]21	REAL300004214093	0	52	0.0	-72.62	387.60	9.29	-63.33
O=C([O-])[C@@H]1C[C@H](NC(=O)C(C2=CC=CC=C2)[NH+]2CCC(O)CC2)[C@H]2C[C@H]21	REAL300004214094	1	52	0.0	-70.36	397.62	7.30	-63.06
CC[N@H+](C)C(C(=O)N[C@H]1C[C@@H](C(=O)[O-])[C@@H]2C[C@@H]21)C1=CC=CC=C1	REAL300004214095	0	47	0.0	-63.14	362.48	9.50	-53.64
CC[N@@H+](C)C(C(=O)N[C@H]1C[C@@H](C(=O)[O-])[C@@H]2C[C@@H]21)C1=CC=CC=C1	REAL300004214095	1	47	0.0	-62.56	362.48	9.53	-53.03
CC[NH+](CC)C(C(=O)N[C@H]1C[C@@H](C(=O)[O-])[C@@H]2C[C@@H]21)C1=CC=CC=C1	REAL300004214100	0	50	0.0	-69.64	368.91	9.86	-59.78
C[NH+](C)C(C(=O)N[C@H]1C[C@@H](C(=O)[O-])[C@@H]2C[C@@H]21)C1=CC=C(Cl)C=C1	REAL300004214106	1	44	0.0	-67.11	360.93	9.37	-57.74
O=C([O-])[C@@H]1C[C@H](NC(=O)C2=CC=C(C[NH+]3CCCC3)C=C2)[C@H]2C[C@H]21	REAL300004214120	0	48	0.0	-80.80	373.20	10.04	-70.76
O=C([O-])[C@@H]1C[C@H](NC(=O)C2=CC=CC(C[NH+]3CCCCC3)=C2)[C@H]2C[C@H]21	REAL300004214127	0	51	0.0	-75.77	389.99	10.72	-65.05
CCN1CCC([NH+]2CCC(C(=O)N[C@H]3C[C@@H](C(=O)[O-])[C@@H]4C[C@@H]43)CC2)CC1	REAL300004214133	0	59	0.0	-76.82	424.38	8.32	-68.50
CC1C[NH+](CC2=CC=C(C(=O)N[C@H]3C[C@@H](C(=O)[O-])[C@@H]4C[C@@H]43)C=C2)CC(C)O1	REAL300004214140	1	55	0.0	-84.25	422.98	9.80	-74.45
O=C([O-])[C@@H]1C[C@H](NC(=O)CC2C[N@H+](CC3=CC=CC=C3)CCO2)[C@H]2C[C@H]21	REAL300004214149	1	52	0.0	-82.52	396.91	9.85	-72.67
O=C([O-])[C@@H]1C[C@H](NC(=O)CC2C[N@@H+](CC3=CC=CC=C3)CCO2)[C@H]2C[C@H]21	REAL300004214149	1	52	0.0	-82.02	397.68	9.86	-72.16
O=C([O-])[C@@H]1C[C@H](NC(=O)C2CCCC[N@@H+]2CC2=CC=CC=C2)[C@H]2C[C@H]21	REAL300004214164	0	51	0.0	-67.99	388.01	10.50	-57.49
O=C([O-])[C@@H]1C[C@H](NC(=O)C2CCCC[N@H+]2CC2=CC=CC=C2)[C@H]2C[C@H]21	REAL300004214164	1	51	0.0	-68.47	379.26	10.37	-58.10
CC1=C(C(=O)N[C@H]2C[C@@H](C(=O)[O-])[C@@H]3C[C@@H]32)C=NN1C1=CC=[NH+]C=C1	REAL300004214166	1	42	0.0	-80.72	344.20	7.23	-73.49
O=C([O-])[C@@H]1C[C@H](NC(=O)C2=CC=C(C[NH+]3CCCCC3)C=C2)[C@H]2C[C@H]21	REAL300004214174	0	51	0.0	-81.52	388.78	10.65	-70.87
O=C([O-])[C@@H]1C[C@H](NC(=O)C2=NOC(C[NH+]3CCCC3)=C2)[C@H]2C[C@H]21	REAL300004214185	1	44	0.0	-79.70	354.52	7.56	-72.14
C[NH+](C)CCC1=CC=C(C(=O)N[C@H]2C[C@@H](C(=O)[O-])[C@@H]3C[C@@H]32)C=C1	REAL300004214186	0	47	0.0	-84.09	370.18	9.69	-74.40
O=C([O-])[C@@H]1C[C@H](NC(=O)C2C[N@H+](CC3=CC=CC=C3)CCO2)[C@H]2C[C@H]21	REAL300004214194	1	49	0.0	-70.12	376.55	9.22	-60.90
O=C([O-])[C@@H]1C[C@H](NC(=O)C2C[N@@H+](CC3=CC=CC=C3)CCO2)[C@H]2C[C@H]21	REAL300004214194	1	49	0.0	-76.43	383.53	9.38	-67.05
CC1CCCC[N@@H+]1CCOC1=CC=CC=C1C(=O)N[C@H]1C[C@@H](C(=O)[O-])[C@@H]2C[C@@H]21	REAL300004214200	0	58	0.0	-67.24	427.65	11.89	-55.35
CC1CCCC[N@H+]1CCOC1=CC=CC=C1C(=O)N[C@H]1C[C@@H](C(=O)[O-])[C@@H]2C[C@@H]21	REAL300004214200	1	58	0.0	-67.33	430.60	12.23	-55.10
CC(C(=O)N[C@H]1C[C@@H](C(=O)[O-])[C@@H]2C[C@@H]21)[NH+]1CCC(CC2=CC=CC=C2)CC1	REAL300004214209	0	57	0.0	-68.92	427.78	11.83	-57.09
C[N@H+](CCC1=CC=CC=C1)CC(=O)N[C@H]1C[C@@H](C(=O)[O-])[C@@H]2C[C@@H]21	REAL300004214243	0	47	0.0	-72.61	368.71	9.80	-62.81
C[N@@H+](CCC1=CC=CC=C1)CC(=O)N[C@H]1C[C@@H](C(=O)[O-])[C@@H]2C[C@@H]21	REAL300004214243	1	47	0.0	-72.85	368.71	9.81	-63.04
COCCOCC[N@H+](C)CCC(=O)N[C@H]1C[C@@H](C(=O)[O-])[C@@H]2C[C@@H]21	REAL300004214244	0	51	0.0	-72.65	398.36	5.99	-66.66
COCCOCC[N@@H+](C)CCC(=O)N[C@H]1C[C@@H](C(=O)[O-])[C@@H]2C[C@@H]21	REAL300004214244	1	51	0.0	-74.70	398.38	6.00	-68.70
O=C([O-])[C@@H]1C[C@H](NC(=O)CCC[NH+]2CCN(C3=CC=CC=C3)CC2)[C@H]2C[C@H]21	REAL300004214254	0	56	0.0	-77.94	423.81	9.51	-68.43
O=C([O-])[C@@H]1C[C@H](NC(=O)C2CCCC[N@@H+]2CC2=CC=NC=C2)[C@H]2C[C@H]21	REAL300004214255	1	50	0.0	-72.54	383.05	8.76	-63.78
O=C([O-])[C@@H]1C[C@H](NC(=O)C2CCCC[N@H+]2CC2=CC=NC=C2)[C@H]2C[C@H]21	REAL300004214255	1	50	0.0	-73.08	374.27	8.63	-64.45
CC(C)[NH+]1CCN(CCC(=O)N[C@H]2C[C@@H](C(=O)[O-])[C@@H]3C[C@@H]32)CC1	REAL300004214290	0	52	0.0	-73.46	381.43	6.32	-67.14
CC(C)N1CC[NH+](CCC(=O)N[C@H]2C[C@@H](C(=O)[O-])[C@@H]3C[C@@H]32)CC1	REAL300004214290	1	52	0.0	-72.51	382.37	6.39	-66.12
CC(C)[NH+]1CCN(CCCC(=O)N[C@H]2C[C@@H](C(=O)[O-])[C@@H]3C[C@@H]32)CC1	REAL300004214291	0	55	0.0	-72.11	401.75	6.98	-65.13
CC(C)N1CC[NH+](CCCC(=O)N[C@H]2C[C@@H](C(=O)[O-])[C@@H]3C[C@@H]32)CC1	REAL300004214291	1	55	0.0	-73.52	403.19	7.18	-66.34
C[NH+](C)CCN1C=C(C(=O)N[C@H]2C[C@@H](C(=O)[O-])[C@@H]3C[C@@H]32)C=N1	REAL300004214293	0	44	0.0	-81.63	353.85	6.87	-74.76
CC1=CC=CC(N2CC[NH+](CCC(=O)N[C@H]3C[C@@H](C(=O)[O-])[C@@H]4C[C@@H]43)CC2)=C1	REAL300004214298	0	56	0.0	-77.15	424.40	9.38	-67.77
O=C([O-])[C@@H]1C[C@H](NC(=O)CC[NH+]2CCN(C3=CC=CC=C3)CC2)[C@H]2C[C@H]21	REAL300004214300	0	53	0.0	-76.79	403.00	8.72	-68.07
O=C([O-])[C@@H]1C[C@H](NC(=O)C2CCC[N@H+](CC3=CC=CN=C3)C2)[C@H]2C[C@H]21	REAL300004214304	0	50	0.0	-73.92	385.50	8.71	-65.21
O=C([O-])[C@@H]1C[C@H](NC(=O)C2CCC[N@@H+](CC3=CC=CN=C3)C2)[C@H]2C[C@H]21	REAL300004214304	1	50	0.0	-71.13	379.91	8.92	-62.21
CC(C(=O)N[C@H]1C[C@@H](C(=O)[O-])[C@@H]2C[C@@H]21)[N@@H+]1CCC2=CC=CC=C2C1	REAL300004214309	1	48	0.0	-68.00	365.53	9.90	-58.10
CC(C(=O)N[C@H]1C[C@@H](C(=O)[O-])[C@@H]2C[C@@H]21)[N@H+]1CCC2=CC=CC=C2C1	REAL300004214309	1	48	0.0	-68.52	364.83	9.87	-58.65
O=C(CC1CC[N@H+](CC2=CC=CC=C2)C1)N[C@H]1C[C@@H](C(=O)[O-])[C@@H]2C[C@@H]21	REAL300004214337	0	51	0.0	-75.94	391.92	10.54	-65.40
O=C(CC1CC[N@@H+](CC2=CC=CC=C2)C1)N[C@H]1C[C@@H](C(=O)[O-])[C@@H]2C[C@@H]21	REAL300004214337	1	51	0.0	-77.56	394.61	10.60	-66.96
C[NH+](C)CCN1C=CC(C(=O)N[C@H]2C[C@@H](C(=O)[O-])[C@@H]3C[C@@H]32)=N1	REAL300004214349	0	44	0.0	-85.07	354.72	6.89	-78.18
C[NH+](C)CCN1N=CC=C1C(=O)N[C@H]1C[C@@H](C(=O)[O-])[C@@H]2C[C@@H]21	REAL300004214350	0	44	0.0	-65.23	350.08	6.86	-58.37
CCC1=[NH+]C=CN1C(C)CC(=O)N[C@H]1C[C@@H](C(=O)[O-])[C@@H]2C[C@@H]21	REAL300004214355	1	45	0.0	-66.32	356.02	8.58	-57.74
O=C([O-])[C@@H]1C[C@H](NC(=O)C2CCC[N@H+](CC3=CC=CC(F)=C3)C2)[C@H]2C[C@H]21	REAL300004214369	0	51	0.0	-70.18	390.85	10.83	-59.35
O=C([O-])[C@@H]1C[C@H](NC(=O)C2CCC[N@@H+](CC3=CC=CC(F)=C3)C2)[C@H]2C[C@H]21	REAL300004214369	1	51	0.0	-74.51	391.45	10.84	-63.67
O=C([O-])[C@@H]1C[C@H](NC(=O)C2CCC[N@@H+]2CC2=CC=CC=N2)[C@H]2C[C@H]21	REAL300004214370	1	47	0.0	-63.95	364.60	7.91	-56.04
O=C([O-])[C@@H]1C[C@H](NC(=O)C2CCC[N@H+]2CC2=CC=CC=N2)[C@H]2C[C@H]21	REAL300004214370	1	47	0.0	-71.42	368.12	8.19	-63.23
O=C([O-])[C@@H]1C[C@H](NC(=O)CC[NH+]2CCN(C3=CC=CC=N3)CC2)[C@H]2C[C@H]21	REAL300004214374	0	52	0.0	-76.65	400.75	8.13	-68.52
CN1C=CN=C1C[NH+]1CCC(C(=O)N[C@H]2C[C@@H](C(=O)[O-])[C@@H]3C[C@@H]32)CC1	REAL300004214415	1	51	0.0	-80.18	391.95	8.86	-71.32
O=C([O-])[C@@H]1C[C@H](NC(=O)C2CC[N@@H+](C3CCCCC3)C2)[C@H]2C[C@H]21	REAL300004214416	0	51	0.0	-71.51	374.16	9.24	-62.27
O=C([O-])[C@@H]1C[C@H](NC(=O)C2CC[N@H+](C3CCCCC3)C2)[C@H]2C[C@H]21	REAL300004214416	1	51	0.0	-69.44	374.01	9.25	-60.19
O=C([O-])[C@@H]1C[C@H](NC(=O)C2C[N@H+](CC3=CC=CC=C3)CC23CCOC3)[C@H]2C[C@H]21	REAL300004214436	0	56	0.0	-74.12	421.52	9.91	-64.21
O=C([O-])[C@@H]1C[C@H](NC(=O)C2C[N@@H+](CC3=CC=CC=C3)CC23CCOC3)[C@H]2C[C@H]21	REAL300004214436	1	56	0.0	-76.84	423.74	9.48	-67.36
CC(C)(C[NH+]1CCOCC1)C(=O)N[C@H]1C[C@@H](C(=O)[O-])[C@@H]2C[C@@H]21	REAL300004214443	0	48	0.0	-70.57	350.34	6.46	-64.11
CC(C)[N@@H+]1CCC(C(=O)N[C@H]2C[C@@H](C(=O)[O-])[C@@H]3C[C@@H]32)C(C2=CN(C)N=C2)C1	REAL300004214446	0	57	0.0	-81.80	428.42	9.39	-72.41
CC(C)[N@H+]1CCC(C(=O)N[C@H]2C[C@@H](C(=O)[O-])[C@@H]3C[C@@H]32)C(C2=CN(C)N=C2)C1	REAL300004214446	1	57	0.0	-82.73	420.53	8.85	-73.88
CN1C=C(C2C[N@H+](C)CCC2C(=O)N[C@H]2C[C@@H](C(=O)[O-])[C@@H]3C[C@@H]32)C=N1	REAL300004214447	0	51	0.0	-85.36	394.13	8.20	-77.16
CN1C=C(C2C[N@@H+](C)CCC2C(=O)N[C@H]2C[C@@H](C(=O)[O-])[C@@H]3C[C@@H]32)C=N1	REAL300004214447	1	51	0.0	-82.18	381.66	7.78	-74.40
C[NH+]1CCN(CC2=CC=CC(C(=O)N[C@H]3C[C@@H](C(=O)[O-])[C@@H]4C[C@@H]43)=C2)CC1	REAL300004214453	0	53	0.0	-75.51	406.85	8.29	-67.22
C[NH+]1CCN(CC2=CC=C(C(=O)N[C@H]3C[C@@H](C(=O)[O-])[C@@H]4C[C@@H]43)C=C2)CC1	REAL300004214454	0	53	0.0	-81.23	406.19	8.28	-72.95
CN1CC[NH+](CC2=CC=C(C(=O)N[C@H]3C[C@@H](C(=O)[O-])[C@@H]4C[C@@H]43)C=C2)CC1	REAL300004214454	1	53	0.0	-82.19	406.48	8.18	-74.01
CC[NH+](CC)CCOC1=CC=C(C(=O)N[C@H]2C[C@@H](C(=O)[O-])[C@@H]3C[C@@H]32)C=C1	REAL300004214455	0	54	0.0	-79.62	408.87	9.71	-69.91
O=C([O-])[C@@H]1C[C@H](NC(=O)C2=CC=C(C[NH+]3CCC(CO)CC3)C=C2)[C@H]2C[C@H]21	REAL300004214550	0	55	0.0	-85.16	420.62	7.96	-77.20
C[NH+](C)CC1=CC=CC(C(=O)N[C@H]2C[C@@H](C(=O)[O-])[C@@H]3C[C@@H]32)=C1	REAL300004214554	0	44	0.0	-76.99	348.12	8.85	-68.14
O=C([O-])[C@@H]1C[C@H](NC(=O)C2CCC[N@H+](CC3=CC=CC=C3)C2)[C@H]2C[C@H]21	REAL300004214555	0	51	0.0	-68.48	385.11	10.78	-57.70
O=C([O-])[C@@H]1C[C@H](NC(=O)C2CCC[N@@H+](CC3=CC=CC=C3)C2)[C@H]2C[C@H]21	REAL300004214555	1	51	0.0	-68.53	384.21	10.76	-57.77
C[NH+](C)CC1=CC=CC=C1C(=O)N[C@H]1C[C@@H](C(=O)[O-])[C@@H]2C[C@@H]21	REAL300004214611	0	44	0.0	-58.64	340.81	9.17	-49.47
CC[NH+]1CCN(CCC(=O)N[C@H]2C[C@@H](C(=O)[O-])[C@@H]3C[C@@H]32)CC1	REAL300004214613	0	49	0.0	-74.70	368.13	6.00	-68.70
CCN1CC[NH+](CCC(=O)N[C@H]2C[C@@H](C(=O)[O-])[C@@H]3C[C@@H]32)CC1	REAL300004214613	1	49	0.0	-73.03	368.31	6.00	-67.03
CC(C)C(C(=O)N[C@H]1C[C@@H](C(=O)[O-])[C@@H]2C[C@@H]21)[NH+]1CCCCC1	REAL300004214616	0	50	0.0	-68.54	361.36	9.24	-59.30
C[NH+](C)C(C(=O)N[C@H]1C[C@@H](C(=O)[O-])[C@@H]2C[C@@H]21)C1=CC=CC=C1	REAL300004214617	1	44	0.0	-68.89	344.24	8.85	-60.04
O=C([O-])[C@@H]1C[C@H](NC(=O)C2(O)CC[N@H+](CC3=CC=CC=C3)C2)[C@H]2C[C@H]21	REAL300004214621	0	49	0.0	-70.86	383.83	6.86	-64.00
O=C([O-])[C@@H]1C[C@H](NC(=O)C2(O)CC[N@@H+](CC3=CC=CC=C3)C2)[C@H]2C[C@H]21	REAL300004214621	1	49	0.0	-71.42	383.40	6.83	-64.59
CC(C)C1=[NH+]C=CN1CCC(=O)N[C@H]1C[C@@H](C(=O)[O-])[C@@H]2C[C@@H]21	REAL300004214626	1	45	0.0	-65.76	355.50	8.54	-57.22
C[NH+](C)CC1=C(C(=O)N[C@H]2C[C@@H](C(=O)[O-])[C@@H]3C[C@@H]32)OC2=CC=CC=C21	REAL300004214627	0	47	0.0	-66.88	374.96	9.21	-57.67
CC[NH+](CC)C(C(=O)N[C@H]1C[C@@H](C(=O)[O-])[C@@H]2C[C@@H]21)C1=CC=CC(C(F)(F)F)=C1	REAL300004214629	0	53	0.0	-72.78	408.58	10.89	-61.89
O=C([O-])[C@@H]1C[C@H](NC(=O)C2CCC[N@@H+]2C2CCCC2)[C@H]2C[C@H]21	REAL300004214632	0	48	0.0	-67.76	342.05	8.41	-59.35
O=C([O-])[C@@H]1C[C@H](NC(=O)C2CCC[N@H+]2C2CCCC2)[C@H]2C[C@H]21	REAL300004214632	1	48	0.0	-66.35	355.48	8.76	-57.59
CC(C)C(C(=O)N[C@H]1C[C@@H](C(=O)[O-])[C@@H]2C[C@@H]21)[NH+]1CC(C)OC(C)C1	REAL300004214654	1	54	0.0	-68.62	387.76	8.31	-60.31
C[N@@H+]1CCC2=C(C1)C1=CC(C(=O)N[C@H]3C[C@@H](C(=O)[O-])[C@@H]4C[C@@H]43)=CC=C1N2	REAL300004214680	1	49	0.0	-81.19	383.16	9.27	-71.92
C[N@H+]1CCC2=C(C1)C1=CC(C(=O)N[C@H]3C[C@@H](C(=O)[O-])[C@@H]4C[C@@H]43)=CC=C1N2	REAL300004214680	1	49	0.0	-80.94	382.51	9.27	-71.67
CC[NH+](CC)CC1=CC=C(C(=O)N[C@H]2C[C@@H](C(=O)[O-])[C@@H]3C[C@@H]32)O1	REAL300004214732	0	47	0.0	-77.86	365.38	8.26	-69.60
CC1=CC=C(N2CCC(C(=O)N[C@H]3C[C@@H](C(=O)[O-])[C@@H]4C[C@@H]43)CC2)[NH+]=C1	REAL300004214733	1	50	0.0	-71.45	383.51	8.46	-62.99
C[N@H+](CC(=O)N[C@H]1C[C@@H](C(=O)[O-])[C@@H]2C[C@@H]21)CC1=CC=CC=C1	REAL300004214734	1	44	0.0	-73.29	346.24	8.96	-64.33
C[N@@H+](CC(=O)N[C@H]1C[C@@H](C(=O)[O-])[C@@H]2C[C@@H]21)CC1=CC=CC=C1	REAL300004214734	1	44	0.0	-72.91	346.29	8.96	-63.95
CC(C)[NH+]1CCN(C2=CC=C(C(=O)N[C@H]3C[C@@H](C(=O)[O-])[C@@H]4C[C@@H]43)C=C2)CC1	REAL300004214737	0	56	0.0	-79.68	415.67	9.23	-70.45
O=C([O-])[C@@H]1C[C@H](NC(=O)C2=CN(C3=CC=[NH+]C=C3)N=C2)[C@H]2C[C@H]21	REAL300004214747	1	39	0.0	-80.06	329.59	6.82	-73.24
CC1C[N@H+](CC2=CC=CC=C2)CC1C(=O)N[C@H]1C[C@@H](C(=O)[O-])[C@@H]2C[C@@H]21	REAL300004214780	0	51	0.0	-76.37	394.27	10.32	-66.05
CC1C[N@@H+](CC2=CC=CC=C2)CC1C(=O)N[C@H]1C[C@@H](C(=O)[O-])[C@@H]2C[C@@H]21	REAL300004214780	1	51	0.0	-74.24	391.80	10.44	-63.80
C[NH+](C)CCOC1=CC=C(C=CC(=O)N[C@H]2C[C@@H](C(=O)[O-])[C@@H]3C[C@@H]32)C=C1	REAL300004214798	0	52	0.0	-81.38	412.74	9.86	-71.52
O=C([O-])[C@@H]1C[C@H](NC(=O)C2=CC=C(C[NH+]3CCCCC3)O2)[C@H]2C[C@H]21	REAL300004214816	0	48	0.0	-78.19	374.64	8.95	-69.24
CC(C)(C)[N@@H+]1C[C@H](C(=O)N[C@H]2C[C@@H](C(=O)[O-])[C@@H]3C[C@@H]32)[C@@H](C(F)(F)F)C1	REAL300004214846	0	50	0.0	-70.29	383.27	8.56	-61.73
CC(C)(C)[N@H+]1C[C@H](C(=O)N[C@H]2C[C@@H](C(=O)[O-])[C@@H]3C[C@@H]32)[C@@H](C(F)(F)F)C1	REAL300004214846	1	50	0.0	-64.18	382.61	8.63	-55.55
O=C([O-])[C@@H]1C[C@H](NC(=O)[C@]23CC[C@H]2C[N@H+](CC2=CC=CC=C2)C3)[C@H]2C[C@H]21	REAL300004215079	0	52	0.0	-70.68	398.84	10.91	-59.77
O=C([O-])[C@@H]1C[C@H](NC(=O)[C@]23CC[C@H]2C[N@@H+](CC2=CC=CC=C2)C3)[C@H]2C[C@H]21	REAL300004215079	1	52	0.0	-75.61	400.38	10.80	-64.81
O=C([O-])[C@@H]1C[C@H](NC(=O)C2CCCC[N@@H+]2CC2=CC=CC(F)=C2)[C@H]2C[C@H]21	REAL300004215110	1	51	0.0	-67.25	385.88	10.43	-56.82
O=C([O-])[C@@H]1C[C@H](NC(=O)C2CCCC[N@H+]2CC2=CC=CC(F)=C2)[C@H]2C[C@H]21	REAL300004215110	1	51	0.0	-74.28	385.89	10.43	-63.85
C[N@@H+]1CC(C(=O)N[C@H]2C[C@@H](C(=O)[O-])[C@@H]3C[C@@H]32)C(C(F)(F)F)C1	REAL300004215191	0	41	0.0	-76.47	324.72	7.09	-69.38
C[N@H+]1CC(C(=O)N[C@H]2C[C@@H](C(=O)[O-])[C@@H]3C[C@@H]32)C(C(F)(F)F)C1	REAL300004215191	1	41	0.0	-74.63	334.02	7.16	-67.47
C[NH+](C)CCC1=CC=CC(C(=O)N[C@H]2C[C@@H](C(=O)[O-])[C@@H]3C[C@@H]32)=C1	REAL300004215614	0	47	0.0	-78.57	370.84	9.71	-68.86
C[NH+](C)CCOC1=CC=C(C(=O)N[C@H]2C[C@@H](C(=O)[O-])[C@@H]3C[C@@H]32)C=C1	REAL300004215620	0	48	0.0	-81.63	377.48	8.64	-72.99
O=C([O-])[C@@H]1C[C@H](NC(=O)CC2CC[NH+](CC3=CC=CC=C3)CC2)[C@H]2C[C@H]21	REAL300004215695	0	54	0.0	-74.67	409.97	11.33	-63.34
CC1C[N@H+](CC2=CC=C(C(=O)N[C@H]3C[C@@H](C(=O)[O-])[C@@H]4C[C@@H]43)C=C2)CCO1	REAL300004215697	1	52	0.0	-83.42	395.74	9.05	-74.37
CC1C[N@@H+](CC2=CC=C(C(=O)N[C@H]3C[C@@H](C(=O)[O-])[C@@H]4C[C@@H]43)C=C2)CCO1	REAL300004215697	1	52	0.0	-83.79	395.12	9.02	-74.77
CC(C)C[N@@H+]1CCCC(C(=O)N[C@H]2C[C@@H](C(=O)[O-])[C@@H]3C[C@@H]32)C1	REAL300004215782	0	50	0.0	-63.75	364.46	9.27	-54.48
CC(C)C[N@H+]1CCCC(C(=O)N[C@H]2C[C@@H](C(=O)[O-])[C@@H]3C[C@@H]32)C1	REAL300004215782	1	50	0.0	-63.75	364.46	9.27	-54.48
C[N@@H+]1CCCC(C(C)(C)C(=O)N[C@H]2C[C@@H](C(=O)[O-])[C@@H]3C[C@@H]32)C1	REAL300004215788	0	50	0.0	-75.77	360.08	8.50	-67.27
C[N@H+]1CCCC(C(C)(C)C(=O)N[C@H]2C[C@@H](C(=O)[O-])[C@@H]3C[C@@H]32)C1	REAL300004215788	1	50	0.0	-75.77	360.08	8.50	-67.27
CC(NC(=O)C1CC[NH+](C2CC2)CC1)(C(=O)[O-])C1=CC=CC(Br)=C1	REAL300004216489	0	47	0.0	-71.05	371.12	10.43	-60.62
C[NH+](C)CC(=O)NC(C)(C(=O)[O-])C1=CC=CC(Br)=C1	REAL300004216533	0	36	0.0	-55.87	301.68	7.49	-48.38
CC(C(=O)NC(C)(C(=O)[O-])C1=CC=CC(Br)=C1)N1CC[NH+](C)CC1	REAL300004216534	1	48	0.0	-68.74	374.99	7.34	-61.40
C[N@@H+]1CCCC[C@H]1C(=O)NC(C)(C(=O)[O-])C1=CC=CC(Br)=C1	REAL300004216550	0	43	0.0	-53.07	342.38	9.08	-43.99
C[N@H+]1CCCC[C@H]1C(=O)NC(C)(C(=O)[O-])C1=CC=CC(Br)=C1	REAL300004216550	1	43	0.0	-58.94	330.80	8.70	-50.24
C[NH+]1CCC(C(=O)NC(C)(C(=O)[O-])C2=CC=CC(Br)=C2)CC1	REAL300004216565	0	43	0.0	-68.87	346.28	9.21	-59.66
CC(NC(=O)C1=CN2C=[NH+]C=C2C=C1)(C(=O)[O-])C1=CC=CC(Br)=C1	REAL300004216581	0	38	0.0	-70.39	331.86	11.08	-59.31
C[N@@H+]1CCCC1C(=O)NC(C)(C(=O)[O-])C1=CC=CC(Br)=C1	REAL300004216603	0	40	0.0	-56.03	328.22	8.54	-47.49
C[N@H+]1CCCC1C(=O)NC(C)(C(=O)[O-])C1=CC=CC(Br)=C1	REAL300004216603	1	40	0.0	-54.07	317.65	7.85	-46.22
C[NH+]1CCC(C(=O)NC(C)(C(=O)[O-])C2=CC=CC(Br)=C2)CC1	REAL300004216628	0	43	0.0	-68.87	346.28	9.21	-59.66
CC1=[NH+]C=CN1CCCC(=O)NC(C)(C(=O)[O-])C1=CC=CC(Br)=C1	REAL300004216646	1	44	0.0	-67.00	372.67	10.47	-56.53
C[C@@H](C(=O)NC(C)(C(=O)[O-])C1=CC=CC(Br)=C1)[NH+](C)C	REAL300004216649	0	39	0.0	-56.73	319.45	7.95	-48.78
C[N@@H+]1CCC[C@@H]1C(=O)NC(C)(C(=O)[O-])C1=CC=CC(Br)=C1	REAL300004216650	0	40	0.0	-54.17	317.57	7.83	-46.34
C[N@H+]1CCC[C@@H]1C(=O)NC(C)(C(=O)[O-])C1=CC=CC(Br)=C1	REAL300004216650	1	40	0.0	-56.60	326.71	8.61	-47.99
C[C@H](C(=O)NC(C)(C(=O)[O-])C1=CC=CC(Br)=C1)[NH+](C)C	REAL300004216653	0	39	0.0	-52.73	319.82	7.96	-44.77
CCC(C(=O)NC(C)(C(=O)[O-])C1=CC=CC(Br)=C1)[NH+](CC)CC	REAL300004216696	0	48	0.0	-49.01	366.41	9.84	-39.17
C[N@@H+]1CCOC(C(=O)NC(C)(C(=O)[O-])C2=CC=CC(Br)=C2)C1	REAL300004216704	1	41	0.0	-54.67	329.79	7.48	-47.19
C[N@H+]1CCOC(C(=O)NC(C)(C(=O)[O-])C2=CC=CC(Br)=C2)C1	REAL300004216704	1	41	0.0	-69.34	331.98	7.44	-61.90
CC(C)C1=[NH+]C=CN1CC(=O)NC(C)(C(=O)[O-])C1=CC=CC(Br)=C1	REAL300004216710	1	44	0.0	-51.97	364.94	10.17	-41.80
C[NH+](C)CC1(C(=O)NC(C)(C(=O)[O-])C2=CC=CC(Br)=C2)CC1	REAL300004216716	0	43	0.0	-71.44	351.98	9.36	-62.08
C[NH+](C)CCCCC(=O)NC(C)(C(=O)[O-])C1=CC=CC(Br)=C1	REAL300004216719	0	45	0.0	-70.46	367.04	9.69	-60.77
CNC1=[NH+]C(C)=CC=C1C(=O)NC(C)(C(=O)[O-])C1=CC=CC(Br)=C1	REAL300004216737	1	42	0.0	-54.86	350.90	8.55	-46.31
CCC[N@H+](C)CC(=O)NC(C)(C(=O)[O-])C1=CC=CC(Br)=C1	REAL300004216739	0	42	0.0	-54.52	340.91	8.89	-45.63
CCC[N@@H+](C)CC(=O)NC(C)(C(=O)[O-])C1=CC=CC(Br)=C1	REAL300004216739	1	42	0.0	-54.59	340.91	8.90	-45.69
C[N@H+](CC(=O)NC(C)(C(=O)[O-])C1=CC=CC(Br)=C1)C1CCC1	REAL300004216748	0	43	0.0	-51.72	347.91	9.47	-42.25
C[N@@H+](CC(=O)NC(C)(C(=O)[O-])C1=CC=CC(Br)=C1)C1CCC1	REAL300004216748	1	43	0.0	-52.96	347.81	9.46	-43.50
C[N@H+](CC(=O)NC(C)(C(=O)[O-])C1=CC=CC(Br)=C1)CC(C)(C)C	REAL300004216758	0	48	0.0	-53.88	370.61	9.87	-44.01
C[N@@H+](CC(=O)NC(C)(C(=O)[O-])C1=CC=CC(Br)=C1)CC(C)(C)C	REAL300004216758	1	48	0.0	-54.33	372.07	10.11	-44.22
CC[C@@H](C(=O)NC(C)(C(=O)[O-])C1=CC=CC(Br)=C1)[NH+](C)C	REAL300004216759	0	42	0.0	-54.09	332.06	8.40	-45.69
C[N@@H+]1CCCC(O)(CC(=O)NC(C)(C(=O)[O-])C2=CC=CC(Br)=C2)C1	REAL300004216761	0	47	0.0	-63.63	369.13	7.57	-56.06
C[N@H+]1CCCC(O)(CC(=O)NC(C)(C(=O)[O-])C2=CC=CC(Br)=C2)C1	REAL300004216761	1	47	0.0	-62.06	371.83	7.50	-54.56
CCCCCC[N@H+](C)CC(=O)NC(C)(C(=O)[O-])C1=CC=CC(Br)=C1	REAL300004216771	0	51	0.0	-55.45	405.42	11.24	-44.21
CCCCCC[N@@H+](C)CC(=O)NC(C)(C(=O)[O-])C1=CC=CC(Br)=C1	REAL300004216771	1	51	0.0	-55.43	405.41	11.24	-44.19
CC(NC(=O)C1=CC2=C[NH+]=CN2C=C1)(C(=O)[O-])C1=CC=CC(Br)=C1	REAL300004216779	1	38	0.0	-78.44	332.13	11.09	-67.35
CC(NC(=O)C1CCCC2CCC[N@@H+]21)(C(=O)[O-])C1=CC=CC(Br)=C1	REAL300004216792	0	47	0.0	-48.81	366.24	10.35	-38.46
CC(NC(=O)C1CCCC2CCC[N@H+]21)(C(=O)[O-])C1=CC=CC(Br)=C1	REAL300004216792	1	47	0.0	-55.73	357.90	9.86	-45.87
C[C@@H]1[C@H](C(=O)NC(C)(C(=O)[O-])C2=CC=CC(Br)=C2)CC[N@@H+]1C	REAL300004216806	0	43	0.0	-64.29	332.90	8.61	-55.68
C[C@@H]1[C@H](C(=O)NC(C)(C(=O)[O-])C2=CC=CC(Br)=C2)CC[N@H+]1C	REAL300004216806	1	43	0.0	-65.54	343.92	9.04	-56.50
CC[C@@H]1[C@@H](C(=O)NC(C)(C(=O)[O-])C2=CC=CC(Br)=C2)CC[N@@H+]1C	REAL300004216808	0	46	0.0	-66.70	358.63	9.22	-57.48
CC[C@@H]1[C@@H](C(=O)NC(C)(C(=O)[O-])C2=CC=CC(Br)=C2)CC[N@H+]1C	REAL300004216808	1	46	0.0	-62.16	362.71	9.75	-52.41
CC1C[N@H+](C)CC(C(=O)NC(C)(C(=O)[O-])C2=CC=CC(Br)=C2)O1	REAL300004216812	1	44	0.0	-74.86	353.52	8.38	-66.48
CC1C[N@@H+](C)CC(C(=O)NC(C)(C(=O)[O-])C2=CC=CC(Br)=C2)O1	REAL300004216812	1	44	0.0	-76.88	353.02	7.96	-68.92
CC(NC(=O)C[NH+]1CCCC1)(C(=O)[O-])C1=CC=CC(Br)=C1	REAL300004216815	0	40	0.0	-58.56	327.18	8.65	-49.91
CC1=[NH+]C=CN1CC(=O)NC(C)(C(=O)[O-])C1=CC=CC(Br)=C1	REAL300004216817	1	38	0.0	-53.04	331.12	9.20	-43.84
CC(C[NH+]1CCOCC1)C(=O)NC(C)(C(=O)[O-])C1=CC=CC(Br)=C1	REAL300004216818	1	47	0.0	-62.30	372.99	8.28	-54.02
CC1CC[NH+](CC(=O)NC(C)(C(=O)[O-])C2=CC=CC(Br)=C2)CC1	REAL300004216835	0	46	0.0	-54.92	364.59	9.98	-44.94
CC[N@@H+]1CCOC(C(=O)NC(C)(C(=O)[O-])C2=CC=CC(Br)=C2)C1	REAL300004216839	1	44	0.0	-54.87	347.45	8.13	-46.74
CC[N@H+]1CCOC(C(=O)NC(C)(C(=O)[O-])C2=CC=CC(Br)=C2)C1	REAL300004216839	1	44	0.0	-67.89	356.86	8.31	-59.58
C[N@@H+]1CCCC1CCC(=O)NC(C)(C(=O)[O-])C1=CC=CC(Br)=C1	REAL300004216851	0	46	0.0	-68.05	363.34	9.56	-58.49
C[N@H+]1CCCC1CCC(=O)NC(C)(C(=O)[O-])C1=CC=CC(Br)=C1	REAL300004216851	1	46	0.0	-68.23	363.46	9.58	-58.65
CC(NC(=O)C1CCC2CCCC[N@@H+]21)(C(=O)[O-])C1=CC=CC(Br)=C1	REAL300004216856	0	47	0.0	-50.90	369.57	10.51	-40.39
CC(NC(=O)C1CCC2CCCC[N@H+]21)(C(=O)[O-])C1=CC=CC(Br)=C1	REAL300004216856	1	47	0.0	-52.12	368.93	10.44	-41.68
CC[NH+](CC)CC(=O)NC(C)(C(=O)[O-])C1=CC=CC(Br)=C1	REAL300004216863	0	42	0.0	-53.91	333.24	8.58	-45.33
CC(C)[NH+]1CCC(C(=O)NC(C)(C(=O)[O-])C2=CC=CC(Br)=C2)CC1	REAL300004216864	0	49	0.0	-71.01	376.95	10.16	-60.85
CC(NC(=O)C12CC[NH+](CC1)C2)(C(=O)[O-])C1=CC=CC(Br)=C1	REAL300004216895	0	41	0.0	-70.42	333.32	8.10	-62.32
CCC(C(=O)NC(C)(C(=O)[O-])C1=CC=CC(Br)=C1)[NH+](C)C	REAL300004216898	0	42	0.0	-49.67	331.29	8.39	-41.28
CC(NC(=O)C12CC[N@H+](C1)CCC2)(C(=O)[O-])C1=CC=CC(Br)=C1	REAL300004216901	0	44	0.0	-69.59	342.70	8.83	-60.76
CC(NC(=O)C12CC[N@@H+](C1)CCC2)(C(=O)[O-])C1=CC=CC(Br)=C1	REAL300004216901	1	44	0.0	-68.52	343.27	8.79	-59.73
CC1CCC(C)[NH+]1CC(=O)NC(C)(C(=O)[O-])C1=CC=CC(Br)=C1	REAL300004216919	0	46	0.0	-55.43	358.80	9.41	-46.02
C#CC[NH+]1CCC(C(=O)NC(C)(C(=O)[O-])C2=CC=CC(Br)=C2)CC1	REAL300004216944	0	45	0.0	-69.40	370.98	10.37	-59.03
CC(C)[N@H+](C)CC(=O)NC(C)(C(=O)[O-])C1=CC=CC(Br)=C1	REAL300004216945	0	42	0.0	-51.83	336.11	8.68	-43.15
CC(C)[N@@H+](C)CC(=O)NC(C)(C(=O)[O-])C1=CC=CC(Br)=C1	REAL300004216945	1	42	0.0	-52.84	336.11	8.68	-44.16
CC[N@H+](CC(=O)NC(C)(C(=O)[O-])C1=CC=CC(Br)=C1)C1CC1	REAL300004216953	0	43	0.0	-52.66	348.24	9.47	-43.19
CC[N@@H+](CC(=O)NC(C)(C(=O)[O-])C1=CC=CC(Br)=C1)C1CC1	REAL300004216953	1	43	0.0	-56.17	348.23	9.45	-46.72
CC(C(=O)NC(C)(C(=O)[O-])C1=CC=CC(Br)=C1)[NH+]1CCCCCC1	REAL300004216963	0	49	0.0	-58.49	366.40	10.10	-48.39
C[N@@H+]1CCC[C@H]1C(=O)NC(C)(C(=O)[O-])C1=CC=CC(Br)=C1	REAL300004216965	0	40	0.0	-57.00	327.50	8.58	-48.42
C[N@H+]1CCC[C@H]1C(=O)NC(C)(C(=O)[O-])C1=CC=CC(Br)=C1	REAL300004216965	1	40	0.0	-54.12	317.39	7.85	-46.27
CC(C)(C)[NH2+]CC(=O)NC(C)(C(=O)[O-])C1=CC=CC(Br)=C1	REAL300004216996	0	42	0.0	-52.99	340.63	7.27	-45.72
CC(NC(=O)CCCC[NH+]1CCCC1)(C(=O)[O-])C1=CC=CC(Br)=C1	REAL300004216997	0	49	0.0	-71.23	393.02	10.88	-60.35
C[NH+](C)CC1=CC(C(=O)NC(C)(C(=O)[O-])C2=CC=CC(Br)=C2)=NO1	REAL300004217018	1	42	0.0	-76.34	359.75	8.57	-67.77
CC(C)[N@@H+]1CCCC1C(=O)NC(C)(C(=O)[O-])C1=CC=CC(Br)=C1	REAL300004217025	0	46	0.0	-55.95	360.07	9.60	-46.35
CC(C)[N@H+]1CCCC1C(=O)NC(C)(C(=O)[O-])C1=CC=CC(Br)=C1	REAL300004217025	1	46	0.0	-57.29	349.12	9.55	-47.74
C[NH+]1CCC(OCC(=O)NC(C)(C(=O)[O-])C2=CC=CC(Br)=C2)CC1	REAL300004217034	0	47	0.0	-78.94	381.65	9.32	-69.62
CCC[N@@H+]1CCCC(C(=O)NC(C)(C(=O)[O-])C2=CC=CC(Br)=C2)C1	REAL300004217092	0	49	0.0	-65.70	385.44	10.58	-55.12
CCC[N@H+]1CCCC(C(=O)NC(C)(C(=O)[O-])C2=CC=CC(Br)=C2)C1	REAL300004217092	1	49	0.0	-56.46	379.18	10.71	-45.75
CC(NC(=O)C[NH+]1CCC(CO)CC1)(C(=O)[O-])C1=CC=CC(Br)=C1	REAL300004217103	1	47	0.0	-55.37	375.42	6.66	-48.71
CC(C)[N@@H+]1CCCC(C(=O)NC(C)(C(=O)[O-])C2=CC=CC(Br)=C2)C1	REAL300004217167	0	49	0.0	-64.35	380.58	10.36	-53.99
CC(C)[N@H+]1CCCC(C(=O)NC(C)(C(=O)[O-])C2=CC=CC(Br)=C2)C1	REAL300004217167	1	49	0.0	-63.12	380.60	10.36	-52.76
CC1=C(C)[NH+]=C(CCC(=O)NC(C)(C(=O)[O-])C2=CC=CC(Br)=C2)N1	REAL300004217178	1	44	0.0	-57.64	371.92	8.85	-48.79
C[NH+](C)[C@H]1C[C@H](C(=O)NC(C)(C(=O)[O-])C2=CC=CC(Br)=C2)C1	REAL300004217383	0	43	0.0	-70.46	351.28	9.28	-61.18
C[NH+](C)[C@H]1CC[C@@H](C(=O)NC(C)(C(=O)[O-])C2=CC=CC(Br)=C2)CC1	REAL300004217387	0	49	0.0	-65.55	373.97	10.17	-55.38
CC[N@@H+]1CCCC(C(=O)NC(C)(C(=O)[O-])C2=CC=CC(Br)=C2)C1	REAL300004217409	0	46	0.0	-63.73	363.88	9.84	-53.89
CC[N@H+]1CCCC(C(=O)NC(C)(C(=O)[O-])C2=CC=CC(Br)=C2)C1	REAL300004217409	1	46	0.0	-63.68	363.94	9.84	-53.84
C[N@@H+]1CCCC(C(=O)NC(C)(C(=O)[O-])C2=CC=CC(Br)=C2)C1	REAL300004217413	0	43	0.0	-52.13	337.15	9.22	-42.91
C[N@H+]1CCCC(C(=O)NC(C)(C(=O)[O-])C2=CC=CC(Br)=C2)C1	REAL300004217413	1	43	0.0	-67.85	346.28	9.18	-58.67
C[NH+](C)CC1=CC=C(C(=O)NC(C)(C(=O)[O-])C2=CC=CC(Br)=C2)O1	REAL300004217415	1	43	0.0	-76.43	366.25	9.40	-67.03
CC(NC(=O)C12CC(C1)C[N@@H+]2C1CC1)(C(=O)[O-])C1=CC=CC(Br)=C1	REAL300004217418	1	45	0.0	-63.67	358.38	10.07	-53.60
CC(NC(=O)C12CC(C1)C[N@H+]2C1CC1)(C(=O)[O-])C1=CC=CC(Br)=C1	REAL300004217418	1	45	0.0	-64.51	352.05	10.62	-53.89
C[NH+](C)CC(=O)NC(C(=O)[O-])C1=CC=C(Br)C(Cl)=C1	REAL300004217749	0	33	0.0	-56.25	308.73	7.04	-49.21
C[N@@H+]1CCCC[C@H]1C(=O)NC(C(=O)[O-])C1=CC=C(Br)C(Cl)=C1	REAL300004217757	1	40	0.0	-51.57	350.71	8.63	-42.94
C[N@H+]1CCCC[C@H]1C(=O)NC(C(=O)[O-])C1=CC=C(Br)C(Cl)=C1	REAL300004217757	1	40	0.0	-58.84	341.33	8.46	-50.38
C[NH+]1CCC(C(=O)NC(C(=O)[O-])C2=CC=C(Br)C(Cl)=C2)CC1	REAL300004217766	0	40	0.0	-66.36	353.28	8.70	-57.66
C[N@@H+]1CCCC1C(=O)NC(C(=O)[O-])C1=CC=C(Br)C(Cl)=C1	REAL300004217787	0	37	0.0	-51.28	334.17	8.06	-43.22
C[N@H+]1CCCC1C(=O)NC(C(=O)[O-])C1=CC=C(Br)C(Cl)=C1	REAL300004217787	1	37	0.0	-51.16	334.57	8.09	-43.07
C[NH+]1CCC(C(=O)NC(C(=O)[O-])C2=CC=C(Br)C(Cl)=C2)CC1	REAL300004217803	0	40	0.0	-66.36	353.28	8.70	-57.66
C[C@@H](C(=O)NC(C(=O)[O-])C1=CC=C(Br)C(Cl)=C1)[NH+](C)C	REAL300004217818	0	36	0.0	-55.93	326.59	7.46	-48.47
C[N@@H+]1CCC[C@@H]1C(=O)NC(C(=O)[O-])C1=CC=C(Br)C(Cl)=C1	REAL300004217819	0	37	0.0	-58.99	328.74	7.58	-51.41
C[N@H+]1CCC[C@@H]1C(=O)NC(C(=O)[O-])C1=CC=C(Br)C(Cl)=C1	REAL300004217819	1	37	0.0	-56.38	335.02	8.10	-48.28
C[C@H](C(=O)NC(C(=O)[O-])C1=CC=C(Br)C(Cl)=C1)[NH+](C)C	REAL300004217822	0	36	0.0	-55.93	326.91	7.44	-48.49
C[N@@H+]1CCOC(C(=O)NC(C(=O)[O-])C2=CC=C(Br)C(Cl)=C2)C1	REAL300004217856	1	38	0.0	-64.39	338.69	7.40	-56.99
C[N@H+]1CCOC(C(=O)NC(C(=O)[O-])C2=CC=C(Br)C(Cl)=C2)C1	REAL300004217856	1	38	0.0	-64.47	339.02	7.31	-57.16
C[NH+](C)CC1(C(=O)NC(C(=O)[O-])C2=CC=C(Br)C(Cl)=C2)CC1	REAL300004217864	0	40	0.0	-65.90	359.46	8.72	-57.18
C[NH+](C)CCCCC(=O)NC(C(=O)[O-])C1=CC=C(Br)C(Cl)=C1	REAL300004217866	0	42	0.0	-67.66	373.85	9.24	-58.42
CCC[N@H+](C)CC(=O)NC(C(=O)[O-])C1=CC=C(Br)C(Cl)=C1	REAL300004217876	0	39	0.0	-53.75	347.32	8.51	-45.24
CCC[N@@H+](C)CC(=O)NC(C(=O)[O-])C1=CC=C(Br)C(Cl)=C1	REAL300004217876	1	39	0.0	-54.64	347.97	8.46	-46.18
C[N@H+](CC(=O)NC(C(=O)[O-])C1=CC=C(Br)C(Cl)=C1)C1CCC1	REAL300004217880	0	40	0.0	-50.98	354.31	9.08	-41.90
C[N@@H+](CC(=O)NC(C(=O)[O-])C1=CC=C(Br)C(Cl)=C1)C1CCC1	REAL300004217880	1	40	0.0	-51.94	354.22	9.07	-42.87
CC[C@@H](C(=O)NC(C(=O)[O-])C1=CC=C(Br)C(Cl)=C1)[NH+](C)C	REAL300004217885	0	39	0.0	-53.14	338.51	8.13	-45.01
C[C@@H]1[C@H](C(=O)NC(C(=O)[O-])C2=CC=C(Br)C(Cl)=C2)CC[N@@H+]1C	REAL300004217907	0	40	0.0	-64.49	346.20	8.25	-56.24
C[C@@H]1[C@H](C(=O)NC(C(=O)[O-])C2=CC=C(Br)C(Cl)=C2)CC[N@H+]1C	REAL300004217907	1	40	0.0	-64.01	349.77	8.23	-55.78
O=C([O-])C(NC(=O)C[NH+]1CCCC1)C1=CC=C(Br)C(Cl)=C1	REAL300004217910	0	37	0.0	-53.88	334.17	8.18	-45.70
CC1=[NH+]C=CN1CC(=O)NC(C(=O)[O-])C1=CC=C(Br)C(Cl)=C1	REAL300004217911	1	35	0.0	-51.97	337.51	8.71	-43.26
CC[NH+](CC)CC(=O)NC(C(=O)[O-])C1=CC=C(Br)C(Cl)=C1	REAL300004217932	0	39	0.0	-52.78	340.32	8.12	-44.66
O=C([O-])C(NC(=O)C12CC[NH+](CC1)C2)C1=CC=C(Br)C(Cl)=C1	REAL300004217940	0	38	0.0	-66.62	340.31	7.54	-59.08
CCC(C(=O)NC(C(=O)[O-])C1=CC=C(Br)C(Cl)=C1)[NH+](C)C	REAL300004217942	0	39	0.0	-54.97	339.45	7.98	-46.99
CC(C)[N@H+](C)CC(=O)NC(C(=O)[O-])C1=CC=C(Br)C(Cl)=C1	REAL300004217960	0	39	0.0	-52.01	343.11	8.24	-43.77
CC(C)[N@@H+](C)CC(=O)NC(C(=O)[O-])C1=CC=C(Br)C(Cl)=C1	REAL300004217960	1	39	0.0	-51.98	343.16	8.24	-43.74
CC[N@H+](CC(=O)NC(C(=O)[O-])C1=CC=C(Br)C(Cl)=C1)C1CC1	REAL300004217963	0	40	0.0	-52.46	355.04	9.03	-43.43
CC[N@@H+](CC(=O)NC(C(=O)[O-])C1=CC=C(Br)C(Cl)=C1)C1CC1	REAL300004217963	1	40	0.0	-52.51	349.89	9.03	-43.48
C[N@@H+]1CCC[C@H]1C(=O)NC(C(=O)[O-])C1=CC=C(Br)C(Cl)=C1	REAL300004217967	0	37	0.0	-53.58	334.39	7.99	-45.59
C[N@H+]1CCC[C@H]1C(=O)NC(C(=O)[O-])C1=CC=C(Br)C(Cl)=C1	REAL300004217967	1	37	0.0	-58.66	328.43	7.66	-51.00
CC(C)(C)[NH2+]CC(=O)NC(C(=O)[O-])C1=CC=C(Br)C(Cl)=C1	REAL300004217981	0	39	0.0	-52.93	347.68	6.77	-46.16
C[NH+](C)[C@H]1C[C@H](C(=O)NC(C(=O)[O-])C2=CC=C(Br)C(Cl)=C2)C1	REAL300004218121	0	40	0.0	-60.33	357.67	8.82	-51.51
C[N@@H+]1CCCC(C(=O)NC(C(=O)[O-])C2=CC=C(Br)C(Cl)=C2)C1	REAL300004218129	0	40	0.0	-51.69	347.03	8.87	-42.82
C[N@H+]1CCCC(C(=O)NC(C(=O)[O-])C2=CC=C(Br)C(Cl)=C2)C1	REAL300004218129	1	40	0.0	-62.97	353.29	8.65	-54.32
COCC1CCC(C2COCCN2C(=O)C[N@@H+]2CCCC(C(=O)[O-])C2)O1	REAL300004218245	0	56	0.0	-50.25	398.43	6.86	-43.39
COCC1CCC(C2COCCN2C(=O)C[N@H+]2CCCC(C(=O)[O-])C2)O1	REAL300004218245	1	56	0.0	-52.85	402.98	5.73	-47.12
O=C([O-])C1CCC[N@H+](CC(=O)N2CCOCC2CC2CC2)C1	REAL300004218317	0	48	0.0	-48.28	351.66	7.89	-40.39
O=C([O-])C1CCC[N@@H+](CC(=O)N2CCOCC2CC2CC2)C1	REAL300004218317	1	48	0.0	-47.56	345.52	7.87	-39.69
COCC1COCCN1C(=O)C[N@@H+]1CCCC(C(=O)[O-])C1	REAL300004218366	0	45	0.0	-47.09	323.94	5.89	-41.20
COCC1COCCN1C(=O)C[N@H+]1CCCC(C(=O)[O-])C1	REAL300004218366	1	45	0.0	-46.10	325.58	4.40	-41.70
COC1=CC=C(CNC(=O)C[N@@H+]2CCCC(C(=O)[O-])C2)C(C)=C1OC	REAL300004218463	0	51	0.0	-50.71	386.60	7.47	-43.24
COC1=CC=C(CNC(=O)C[N@H+]2CCCC(C(=O)[O-])C2)C(C)=C1OC	REAL300004218463	1	51	0.0	-49.15	387.04	7.10	-42.05
O=C(C[N@H+]1CCCC(C(=O)[O-])C1)NCCC1CCC2(CCC2)O1	REAL300004218583	0	51	0.0	-49.28	382.87	7.50	-41.78
O=C(C[N@@H+]1CCCC(C(=O)[O-])C1)NCCC1CCC2(CCC2)O1	REAL300004218583	1	51	0.0	-50.46	376.66	7.52	-42.94
O=C([O-])C1CCC[N@H+](CC(=O)NC2(C3=NC=CC=N3)CCOCC2)C1	REAL300004218738	0	49	0.0	-50.67	365.47	6.66	-44.01
O=C([O-])C1CCC[N@@H+](CC(=O)NC2(C3=NC=CC=N3)CCOCC2)C1	REAL300004218738	1	49	0.0	-50.45	365.57	6.65	-43.80
CN(C)C1=CC(NC(=O)C[N@@H+]2CCCC(C(=O)[O-])C2)=CC(C(F)(F)F)=C1	REAL300004218898	0	48	0.0	-49.60	375.16	8.27	-41.33
CN(C)C1=CC(NC(=O)C[N@H+]2CCCC(C(=O)[O-])C2)=CC(C(F)(F)F)=C1	REAL300004218898	1	48	0.0	-54.70	375.28	8.72	-45.98
O=C([O-])C1CCC[N@H+](CC(=O)NC2=CC=C(C3=NOC=C3)C=C2)C1	REAL300004219019	0	43	0.0	-57.50	345.26	8.26	-49.24
O=C([O-])C1CCC[N@@H+](CC(=O)NC2=CC=C(C3=NOC=C3)C=C2)C1	REAL300004219019	1	43	0.0	-53.37	338.91	8.30	-45.07
O=C(C[N@H+]1CCCC(C(=O)[O-])C1)NCCOC1CCOCC1	REAL300004219107	0	48	0.0	-49.26	365.30	4.74	-44.52
O=C(C[N@@H+]1CCCC(C(=O)[O-])C1)NCCOC1CCOCC1	REAL300004219107	1	48	0.0	-49.04	364.70	4.72	-44.32
O=C([O-])C1CCC[N@H+](CC(=O)N(CCC2=CC=CC=C2)C2CC2)C1	REAL300004219204	0	50	0.0	-47.84	376.39	11.62	-36.22
O=C([O-])C1CCC[N@@H+](CC(=O)N(CCC2=CC=CC=C2)C2CC2)C1	REAL300004219204	1	50	0.0	-47.23	380.21	11.78	-35.45
CC1=CC=C(CNC(=O)C[N@@H+]2CCCC(C(=O)[O-])C2)C=C1F	REAL300004219312	0	43	0.0	-48.87	337.21	8.11	-40.76
CC1=CC=C(CNC(=O)C[N@H+]2CCCC(C(=O)[O-])C2)C=C1F	REAL300004219312	1	43	0.0	-49.79	343.42	8.13	-41.66
O=C(C[N@H+]1CCCC(C(=O)[O-])C1)NCCOC1CCOC1	REAL300004219372	0	45	0.0	-49.02	347.87	3.97	-45.05
O=C(C[N@@H+]1CCCC(C(=O)[O-])C1)NCCOC1CCOC1	REAL300004219372	1	45	0.0	-49.77	347.80	3.93	-45.84
O=C([O-])C1CCC[N@H+](CC(=O)N2CCCC(C3CCOCC3)C2)C1	REAL300004219471	0	54	0.0	-44.64	376.19	8.23	-36.41
O=C([O-])C1CCC[N@@H+](CC(=O)N2CCCC(C3CCOCC3)C2)C1	REAL300004219471	1	54	0.0	-47.81	383.68	8.71	-39.10
O=C(C[N@H+]1CCCC(C(=O)[O-])C1)NCC1=NOC2=C1COCC2	REAL300004219587	0	44	0.0	-51.86	346.01	5.09	-46.77
O=C(C[N@@H+]1CCCC(C(=O)[O-])C1)NCC1=NOC2=C1COCC2	REAL300004219587	1	44	0.0	-49.01	339.82	5.07	-43.94
CCOCCOCCNC(=O)C[N@@H+]1CCCC(C(=O)[O-])C1	REAL300004219658	0	47	0.0	-48.87	367.08	4.67	-44.20
CCOCCOCCNC(=O)C[N@H+]1CCCC(C(=O)[O-])C1	REAL300004219658	1	47	0.0	-49.04	367.73	4.69	-44.35
O=C([O-])C1CCC[N@H+](CC(=O)NCC2=CC=CC3=C2OCC3)C1	REAL300004219877	0	45	0.0	-47.76	352.46	7.25	-40.51
O=C([O-])C1CCC[N@@H+](CC(=O)NCC2=CC=CC3=C2OCC3)C1	REAL300004219877	1	45	0.0	-48.09	346.27	7.23	-40.86
CC1(NC(=O)C[N@@H+]2CCCC(C(=O)[O-])C2)CCOC2=CC=CC=C21	REAL300004220000	0	48	0.0	-48.79	356.25	7.80	-40.99
CC1(NC(=O)C[N@H+]2CCCC(C(=O)[O-])C2)CCOC2=CC=CC=C21	REAL300004220000	1	48	0.0	-47.00	350.75	7.82	-39.18
O=C([O-])C1CCC[N@H+](CC(=O)NCCC2=CC=CC3=C2OCCO3)C1	REAL300004220115	0	49	0.0	-49.25	373.33	6.93	-42.32
O=C([O-])C1CCC[N@@H+](CC(=O)NCCC2=CC=CC3=C2OCCO3)C1	REAL300004220115	1	49	0.0	-52.30	375.23	7.37	-44.93
CC1=CC(F)=C(CNC(=O)C[N@@H+]2CCCC(C(=O)[O-])C2)C(F)=C1	REAL300004220235	0	43	0.0	-47.22	342.52	8.12	-39.10
CC1=CC(F)=C(CNC(=O)C[N@H+]2CCCC(C(=O)[O-])C2)C(F)=C1	REAL300004220235	1	43	0.0	-44.36	340.62	7.69	-36.67
CC(C)CC1C[N@H+](C)CCN1C(=O)C1=CC=C(C(=O)[O-])C=C1	REAL300004220277	0	46	0.0	-78.64	343.10	9.81	-68.83
CC(C)CC1C[N@@H+](C)CCN1C(=O)C1=CC=C(C(=O)[O-])C=C1	REAL300004220277	1	46	0.0	-79.28	334.15	8.69	-70.59
CC(C)CC1C[N@H+](C)CCN1C(=O)C1=CC=CC(OCC(=O)[O-])=C1	REAL300004220278	1	50	0.0	-86.45	372.16	9.48	-76.97
CC(C)CC1C[N@@H+](C)CCN1C(=O)C1=CC=CC(OCC(=O)[O-])=C1	REAL300004220278	1	50	0.0	-69.97	375.35	10.14	-59.83
CC(C)CC1C[N@H+](C)CCN1C(=O)C1=CC=CC(C(=O)[O-])=C1	REAL300004220279	1	46	0.0	-84.87	344.42	9.84	-75.03
CC(C)CC1C[N@@H+](C)CCN1C(=O)C1=CC=CC(C(=O)[O-])=C1	REAL300004220279	1	46	0.0	-87.20	344.25	9.81	-77.39
CC(C)CC1C[N@H+](C)CCN1C(=O)C1=CC=C(C(=O)[O-])S1	REAL300004220280	1	43	0.0	-71.98	332.89	8.48	-63.50
CC(C)CC1C[N@@H+](C)CCN1C(=O)C1=CC=C(C(=O)[O-])S1	REAL300004220280	1	43	0.0	-73.41	335.89	8.97	-64.44
CC(C)CC1C[N@H+](C)CCN1C(=O)C1=CC=CC(C(=O)[O-])=N1	REAL300004220281	1	45	0.0	-56.19	338.47	8.30	-47.89
CC(C)CC1C[N@@H+](C)CCN1C(=O)C1=CC=CC(C(=O)[O-])=N1	REAL300004220281	1	45	0.0	-56.20	335.20	8.31	-47.89
CCOC1=CC(C(=O)N2CC[N@H+](C)CC2CC(C)C)=CC=C1OCC(=O)[O-]	REAL300004220282	1	57	0.0	-84.11	425.39	10.75	-73.36
CCOC1=CC(C(=O)N2CC[N@@H+](C)CC2CC(C)C)=CC=C1OCC(=O)[O-]	REAL300004220282	1	57	0.0	-82.98	426.50	10.82	-72.16
CC(C)CC1C[N@H+](C)CCN1C(=O)CCC1=CC=C(C(=O)[O-])C=C1	REAL300004220283	0	52	0.0	-81.72	379.18	10.66	-71.06
CC(C)CC1C[N@@H+](C)CCN1C(=O)CCC1=CC=C(C(=O)[O-])C=C1	REAL300004220283	1	52	0.0	-81.75	379.23	10.66	-71.09
CC(C)CC1C[N@H+](C)CCN1C(=O)C1=CC=NC(C(=O)[O-])=C1	REAL300004220284	1	45	0.0	-91.61	338.06	8.01	-83.60
CC(C)CC1C[N@@H+](C)CCN1C(=O)C1=CC=NC(C(=O)[O-])=C1	REAL300004220284	1	45	0.0	-70.16	339.17	8.07	-62.09
CC(C)CC1C[N@H+](C)CCN1C(=O)C=CC1=CC=C(C(=O)[O-])C=C1	REAL300004220285	0	50	0.0	-83.58	377.75	11.39	-72.19
CC(C)CC1C[N@@H+](C)CCN1C(=O)C=CC1=CC=C(C(=O)[O-])C=C1	REAL300004220285	1	50	0.0	-82.26	373.63	10.84	-71.42
CC(C)CC1C[N@H+](C)CCN1C(=O)CNS(=O)(=O)C1=CC=C(C(=O)[O-])C=C1	REAL300004220286	0	54	0.0	-82.03	423.24	6.57	-75.46
CC(C)CC1C[N@@H+](C)CCN1C(=O)CNS(=O)(=O)C1=CC=C(C(=O)[O-])C=C1	REAL300004220286	1	54	0.0	-82.20	414.56	5.42	-76.78
CC(C)CC1C[N@H+](C)CCN1C(=O)C1=CC(C(=O)[O-])=CC([N+](=O)[O-])=C1	REAL300004220287	1	48	0.0	-76.97	372.60	10.52	-66.45
CC(C)CC1C[N@@H+](C)CCN1C(=O)C1=CC(C(=O)[O-])=CC([N+](=O)[O-])=C1	REAL300004220287	1	48	0.0	-62.03	368.63	9.84	-52.19
CC(C)CC1C[N@H+](C)CCN1C(=O)C1=CC(C(=O)[O-])=CC([N+](=O)[O-])=C1	REAL300004220288	1	48	0.0	-76.97	372.60	10.52	-66.45
CC(C)CC1C[N@@H+](C)CCN1C(=O)C1=CC(C(=O)[O-])=CC([N+](=O)[O-])=C1	REAL300004220288	1	48	0.0	-62.03	368.63	9.84	-52.19
CC1=C(C(=O)[O-])C=NN1C1=CC=C(C(=O)N2CC[N@@H+](C)CC2CC(C)C)C=C1	REAL300004220289	0	56	0.0	-85.64	416.51	10.74	-74.90
CC1=C(C(=O)[O-])C=NN1C1=CC=C(C(=O)N2CC[N@H+](C)CC2CC(C)C)C=C1	REAL300004220289	1	56	0.0	-86.41	412.01	10.81	-75.60
CC(C)CC1C[N@H+](C)CCN1C(=O)CCC1=CC=CC=C1C(=O)[O-]	REAL300004220290	0	52	0.0	-70.75	381.01	10.85	-59.90
CC(C)CC1C[N@@H+](C)CCN1C(=O)CCC1=CC=CC=C1C(=O)[O-]	REAL300004220290	1	52	0.0	-74.04	380.08	10.81	-63.23
CC1=CC(C(=O)N2CC[N@@H+](C)CC2CC(C)C)=CC(C)=C1OCC(=O)[O-]	REAL300004220291	0	56	0.0	-80.74	416.87	11.57	-69.17
CC1=CC(C(=O)N2CC[N@H+](C)CC2CC(C)C)=CC(C)=C1OCC(=O)[O-]	REAL300004220291	1	56	0.0	-81.88	407.04	10.42	-71.46
CC(C)CC1C[N@H+](C)CCN1C(=O)CC1=CC=CC(C(=O)[O-])=C1	REAL300004220292	0	49	0.0	-90.30	365.05	10.32	-79.98
CC(C)CC1C[N@@H+](C)CCN1C(=O)CC1=CC=CC(C(=O)[O-])=C1	REAL300004220292	1	49	0.0	-91.09	357.84	9.84	-81.25
CC(C)CC1C[N@H+](C)CCN1C(=O)C1CCCC(C(=O)[O-])C1	REAL300004220293	0	52	0.0	-90.96	355.74	9.47	-81.49
CC(C)CC1C[N@@H+](C)CCN1C(=O)C1CCCC(C(=O)[O-])C1	REAL300004220293	1	52	0.0	-91.50	358.47	9.41	-82.09
CC(C)CC1C[N@H+](C)CCN1C(=O)C1=CC=C(C(=O)[O-])N=C1	REAL300004220294	1	45	0.0	-77.99	336.89	7.34	-70.65
CC(C)CC1C[N@@H+](C)CCN1C(=O)C1=CC=C(C(=O)[O-])N=C1	REAL300004220294	1	45	0.0	-79.12	325.55	6.71	-72.41
CC(C)CC1C[N@H+](C)CCN1C(=O)C1=CC=C(C(=O)[O-])C=N1	REAL300004220295	1	45	0.0	-66.92	327.27	7.85	-59.07
CC(C)CC1C[N@@H+](C)CCN1C(=O)C1=CC=C(C(=O)[O-])C=N1	REAL300004220295	1	45	0.0	-65.97	334.45	8.36	-57.61
CC(C)CC1C[N@H+](C)CCN1C(=O)C1=CC=C(C(=O)[O-])C=C1F	REAL300004220296	1	46	0.0	-80.23	343.69	9.14	-71.09
CC(C)CC1C[N@@H+](C)CCN1C(=O)C1=CC=C(C(=O)[O-])C=C1F	REAL300004220296	1	46	0.0	-78.62	347.84	9.91	-68.71
CC(C)CC1C[N@H+](C)CCN1C(=O)C1=CN=C(C(=O)[O-])C=N1	REAL300004220297	1	44	0.0	-70.03	329.56	6.52	-63.51
CC(C)CC1C[N@@H+](C)CCN1C(=O)C1=CN=C(C(=O)[O-])C=N1	REAL300004220297	1	44	0.0	-69.75	330.03	6.49	-63.26
CC(C)CC1C[N@H+](C)CCN1C(=O)[C@H]1CC[C@H](C(=O)[O-])CC1	REAL300004220298	0	52	0.0	-78.27	367.06	10.14	-68.13
CC(C)CC1C[N@@H+](C)CCN1C(=O)[C@H]1CC[C@H](C(=O)[O-])CC1	REAL300004220298	1	52	0.0	-77.08	362.07	9.26	-67.82
CC(C)CC1C[N@H+](C)CCN1C(=O)C1CCC(C(=O)[O-])CC1	REAL300004220299	0	52	0.0	-86.89	353.95	9.36	-77.53
CC(C)CC1C[N@@H+](C)CCN1C(=O)C1CCC(C(=O)[O-])CC1	REAL300004220299	1	52	0.0	-90.98	355.04	9.84	-81.14
CC(C)CC1C[N@H+](C)CCN1C(=O)CC1=CC=C(C(=O)[O-])C=C1	REAL300004220300	0	49	0.0	-91.58	364.53	10.31	-81.27
CC(C)CC1C[N@@H+](C)CCN1C(=O)CC1=CC=C(C(=O)[O-])C=C1	REAL300004220300	1	49	0.0	-92.65	357.83	9.85	-82.80
CC(C)CC1C[N@H+](C)CCN1C(=O)CN1C=C(C(=O)[O-])N=N1	REAL300004220301	0	45	0.0	-93.45	342.19	6.26	-87.19
CC(C)CC1C[N@@H+](C)CCN1C(=O)CN1C=C(C(=O)[O-])N=N1	REAL300004220301	1	45	0.0	-94.28	346.82	6.79	-87.49
CC1=NC(C(=O)N2CC[N@@H+](C)CC2CC(C)C)=CC=C1C(=O)[O-]	REAL300004220302	1	48	0.0	-67.61	355.11	9.41	-58.20
CC1=NC(C(=O)N2CC[N@H+](C)CC2CC(C)C)=CC=C1C(=O)[O-]	REAL300004220302	1	48	0.0	-67.61	343.68	8.32	-59.29
CC(C)CC1C[N@H+](C)CCN1C(=O)C1=CC(Br)=CC(C(=O)[O-])=C1	REAL300004220303	1	46	0.0	-78.33	365.70	10.46	-67.87
CC(C)CC1C[N@@H+](C)CCN1C(=O)C1=CC(Br)=CC(C(=O)[O-])=C1	REAL300004220303	1	46	0.0	-82.32	355.60	9.28	-73.04
CC(C)CC1C[N@H+](C)CCN1C(=O)C1=CC=C(C(=O)[O-])C=C1	REAL300004220304	0	46	0.0	-78.64	343.10	9.81	-68.83
CC(C)CC1C[N@@H+](C)CCN1C(=O)C1=CC=C(C(=O)[O-])C=C1	REAL300004220304	1	46	0.0	-79.28	334.15	8.69	-70.59
CC(C)CC1C[N@H+](C)CCN1C(=O)C1=CC=CC(CC(=O)[O-])=C1	REAL300004220305	1	49	0.0	-78.13	365.30	10.60	-67.53
CC(C)CC1C[N@@H+](C)CCN1C(=O)C1=CC=CC(CC(=O)[O-])=C1	REAL300004220305	1	49	0.0	-82.99	366.45	10.63	-72.36
CC(C)CC1C[N@H+](C)CCN1C(=O)C1=C(CC(=O)[O-])OC=C1	REAL300004220306	1	46	0.0	-73.84	339.41	8.27	-65.57
CC(C)CC1C[N@@H+](C)CCN1C(=O)C1=C(CC(=O)[O-])OC=C1	REAL300004220306	1	46	0.0	-86.20	343.20	8.21	-77.99
CC1=COC(CC(=O)[O-])=C1C(=O)N1CC[N@@H+](C)CC1CC(C)C	REAL300004220307	1	49	0.0	-82.84	372.92	9.06	-73.78
CC1=COC(CC(=O)[O-])=C1C(=O)N1CC[N@H+](C)CC1CC(C)C	REAL300004220307	1	49	0.0	-60.44	370.35	9.00	-51.44
CC(C)CC1C[N@H+](C)CCN1C(=O)C1=CC(C(=O)[O-])=CC=N1	REAL300004220308	1	45	0.0	-76.62	334.60	8.38	-68.24
CC(C)CC1C[N@@H+](C)CCN1C(=O)C1=CC(C(=O)[O-])=CC=N1	REAL300004220308	1	45	0.0	-77.61	326.97	7.90	-69.71
CC(C)CC1C[N@H+](C)CCN1C(=O)CC1CCC(C(=O)[O-])CC1	REAL300004220309	0	55	0.0	-72.86	375.99	10.28	-62.58
CC(C)CC1C[N@@H+](C)CCN1C(=O)CC1CCC(C(=O)[O-])CC1	REAL300004220309	1	55	0.0	-85.18	376.65	10.09	-75.09
CC(C)CC1C[N@H+](C)CCN1C(=O)C1=CC=NC2=C(C(=O)[O-])C=NN21	REAL300004220310	1	48	0.0	-90.63	373.40	8.87	-81.76
CC(C)CC1C[N@@H+](C)CCN1C(=O)C1=CC=NC2=C(C(=O)[O-])C=NN21	REAL300004220310	1	48	0.0	-81.32	356.23	8.32	-73.00
CC(C)CC1C[N@H+](C)CCN1C(=O)C1=C(CC(=O)[O-])C2=CC=CC=C2N1	REAL300004220311	1	53	0.0	-93.08	386.82	9.91	-83.17
CC(C)CC1C[N@@H+](C)CCN1C(=O)C1=C(CC(=O)[O-])C2=CC=CC=C2N1	REAL300004220311	1	53	0.0	-91.98	384.15	9.94	-82.04
CC(C)CC1C[N@H+](C)CCN1C(=O)CC1CCCC2=CC=C(C(=O)[O-])C=C21	REAL300004220312	0	59	0.0	-71.03	418.29	12.52	-58.51
CC(C)CC1C[N@@H+](C)CCN1C(=O)CC1CCCC2=CC=C(C(=O)[O-])C=C21	REAL300004220312	1	59	0.0	-76.00	424.08	12.78	-63.22
CC1=C(C(=O)N2CC[N@@H+](C)CC2CC(C)C)C=C(C(=O)[O-])O1	REAL300004220313	1	46	0.0	-71.18	347.31	9.10	-62.08
CC1=C(C(=O)N2CC[N@H+](C)CC2CC(C)C)C=C(C(=O)[O-])O1	REAL300004220313	1	46	0.0	-68.43	343.94	8.28	-60.15
CC1=C(C(=O)[O-])OC(C(=O)N2CC[N@@H+](C)CC2CC(C)C)=C1	REAL300004220314	1	46	0.0	-62.73	344.62	8.46	-54.27
CC1=C(C(=O)[O-])OC(C(=O)N2CC[N@H+](C)CC2CC(C)C)=C1	REAL300004220314	1	46	0.0	-62.86	341.34	8.54	-54.32
CC(C)CC1C[N@H+](C)CCN1C(=O)CN1C=C(C(=O)[O-])C=N1	REAL300004220315	0	46	0.0	-88.56	347.14	7.78	-80.78
CC(C)CC1C[N@@H+](C)CCN1C(=O)CN1C=C(C(=O)[O-])C=N1	REAL300004220315	1	46	0.0	-89.95	349.76	7.68	-82.27
CC(C)CC1C[N@H+](C)CCN1C(=O)C1=CC=C(C=CC(=O)[O-])O1	REAL300004220316	1	47	0.0	-66.97	360.52	9.72	-57.25
CC(C)CC1C[N@@H+](C)CCN1C(=O)C1=CC=C(C=CC(=O)[O-])O1	REAL300004220316	1	47	0.0	-66.15	356.71	9.17	-56.98
CC(C)CC1C[N@H+](C)CCN1C(=O)C1=CC=C(OCC(=O)[O-])C=C1	REAL300004220317	1	50	0.0	-78.48	374.10	10.10	-68.38
CC(C)CC1C[N@@H+](C)CCN1C(=O)C1=CC=C(OCC(=O)[O-])C=C1	REAL300004220317	1	50	0.0	-77.93	375.26	10.10	-67.83
CC(C)CC1C[N@H+](C)CCN1C(=O)CCSCC(=O)[O-]	REAL300004220318	0	46	0.0	-76.14	354.40	9.39	-66.75
CC(C)CC1C[N@@H+](C)CCN1C(=O)CCSCC(=O)[O-]	REAL300004220318	1	46	0.0	-76.16	354.85	9.38	-66.78
CC(C)CC1C[N@H+](C)CCN1C(=O)C1=CC=C(C(=O)[O-])C=N1	REAL300004220319	1	45	0.0	-66.92	327.27	7.85	-59.07
CC(C)CC1C[N@@H+](C)CCN1C(=O)C1=CC=C(C(=O)[O-])C=N1	REAL300004220319	1	45	0.0	-65.97	334.45	8.36	-57.61
CC(C)CC1C[N@H+](C)CCN1C(=O)C1=CC(C(=O)[O-])=NN1C	REAL300004220320	1	46	0.0	-74.89	334.76	6.44	-68.45
CC(C)CC1C[N@@H+](C)CCN1C(=O)C1=CC(C(=O)[O-])=NN1C	REAL300004220320	1	46	0.0	-74.05	338.79	6.96	-67.09
CC(C)CC1C[N@H+](C)CCN1C(=O)[C@H]1C[C@@H](C)[C@H](C(=O)[O-])O1	REAL300004220321	1	50	0.0	-84.38	358.57	8.72	-75.66
CC(C)CC1C[N@@H+](C)CCN1C(=O)[C@H]1C[C@@H](C)[C@H](C(=O)[O-])O1	REAL300004220321	1	50	0.0	-87.83	362.09	8.81	-79.02
CC(C)CC1C[N@H+](C)CCN1C(=O)C1=CC=C(CC(=O)[O-])C=C1	REAL300004220322	1	49	0.0	-71.62	365.10	10.59	-61.03
CC(C)CC1C[N@@H+](C)CCN1C(=O)C1=CC=C(CC(=O)[O-])C=C1	REAL300004220322	1	49	0.0	-72.63	356.44	9.46	-63.17
CC(C)CC1C[N@H+](C)CCN1C(=O)C1=CC=C(C=CC(=O)[O-])C=C1	REAL300004220323	1	50	0.0	-83.44	375.19	11.11	-72.33
CC(C)CC1C[N@@H+](C)CCN1C(=O)C1=CC=C(C=CC(=O)[O-])C=C1	REAL300004220323	1	50	0.0	-80.26	375.39	11.12	-69.14
CC(C)CC1C[N@H+](C)CCN1C(=O)C=CC1=CC(C(=O)[O-])=CO1	REAL300004220324	0	47	0.0	-80.32	362.74	9.59	-70.73
CC(C)CC1C[N@@H+](C)CCN1C(=O)C=CC1=CC(C(=O)[O-])=CO1	REAL300004220324	1	47	0.0	-80.21	362.46	9.62	-70.59
CC(C)CC1C[N@H+](C)CCN1C(=O)COCC1=C(C(=O)[O-])N=CO1	REAL300004220325	0	49	0.0	-91.34	368.62	4.71	-86.63
CC(C)CC1C[N@@H+](C)CCN1C(=O)COCC1=C(C(=O)[O-])N=CO1	REAL300004220325	1	49	0.0	-86.73	365.94	4.68	-82.05
CC(C)CC1C[N@H+](C)CCN1C(=O)C=CC1=CC=C(C(=O)[O-])O1	REAL300004220326	0	47	0.0	-71.60	359.54	9.41	-62.19
CC(C)CC1C[N@@H+](C)CCN1C(=O)C=CC1=CC=C(C(=O)[O-])O1	REAL300004220326	1	47	0.0	-71.92	362.54	9.35	-62.57
CC1=CC=C(C(=O)N2CC[N@@H+](C)CC2CC(C)C)C=C1C(=O)[O-]	REAL300004220327	0	49	0.0	-88.16	357.55	10.30	-77.86
CC1=CC=C(C(=O)N2CC[N@H+](C)CC2CC(C)C)C=C1C(=O)[O-]	REAL300004220327	1	49	0.0	-87.90	358.18	10.36	-77.54
CC(C)CC1C[N@H+](C)CCN1C(=O)C1=CN=CC(C(=O)[O-])=C1	REAL300004220328	1	45	0.0	-76.04	329.99	7.02	-69.02
CC(C)CC1C[N@@H+](C)CCN1C(=O)C1=CN=CC(C(=O)[O-])=C1	REAL300004220328	1	45	0.0	-77.58	339.30	7.98	-69.60
CC1=NC=C(C(=O)[O-])C=C1C(=O)N1CC[N@@H+](C)CC1CC(C)C	REAL300004220329	1	48	0.0	-67.12	357.25	8.13	-58.99
CC1=NC=C(C(=O)[O-])C=C1C(=O)N1CC[N@H+](C)CC1CC(C)C	REAL300004220329	1	48	0.0	-67.90	355.66	8.12	-59.78
CC(C)CC1C[N@H+](C)CCN1C(=O)CN1C=CC(C(=O)[O-])=N1	REAL300004220330	0	46	0.0	-103.63	349.19	7.71	-95.92
CC(C)CC1C[N@@H+](C)CCN1C(=O)CN1C=CC(C(=O)[O-])=N1	REAL300004220330	1	46	0.0	-98.76	345.79	7.72	-91.04
CC(C)CC1C[N@H+](C)CCN1C(=O)CCCN1C=CC(C(=O)[O-])=N1	REAL300004220331	0	52	0.0	-100.02	385.55	8.65	-91.37
CC(C)CC1C[N@@H+](C)CCN1C(=O)CCCN1C=CC(C(=O)[O-])=N1	REAL300004220331	1	52	0.0	-102.24	385.50	8.62	-93.62
CC(C)CC1C[N@H+](C)CCN1C(=O)[C@H]1CC[C@@H](CCC(=O)[O-])O1	REAL300004220332	1	53	0.0	-88.50	380.15	9.13	-79.37
CC(C)CC1C[N@@H+](C)CCN1C(=O)[C@H]1CC[C@@H](CCC(=O)[O-])O1	REAL300004220332	1	53	0.0	-90.35	383.11	9.21	-81.14
CC(C)CC1C[N@H+](C)CCN1C(=O)CC[C@@H]1C[C@H](C(=O)[O-])CO1	REAL300004220333	0	53	0.0	-79.17	385.19	8.36	-70.81
CC(C)CC1C[N@@H+](C)CCN1C(=O)CC[C@@H]1C[C@H](C(=O)[O-])CO1	REAL300004220333	1	53	0.0	-78.42	375.37	7.99	-70.43
CC1=C(C(=O)N2CC[N@@H+](C)CC2CC(C)C)OC(C(=O)[O-])=C1	REAL300004220334	1	46	0.0	-63.68	341.15	8.73	-54.95
CC1=C(C(=O)N2CC[N@H+](C)CC2CC(C)C)OC(C(=O)[O-])=C1	REAL300004220334	1	46	0.0	-64.33	337.52	8.19	-56.14
CC(C)CC1C[N@H+](C)CCN1C(=O)[C@@H]1C2C=CC(CC2)[C@@H]1C(=O)[O-]	REAL300004220335	0	54	0.0	-65.85	358.02	10.20	-55.65
CC(C)CC1C[N@@H+](C)CCN1C(=O)[C@@H]1C2C=CC(CC2)[C@@H]1C(=O)[O-]	REAL300004220335	1	54	0.0	-58.94	371.79	11.29	-47.65
CC(C)CC1C[N@H+](C)CCN1C(=O)[C@H]1CCCC[C@H]1C(=O)[O-]	REAL300004220336	0	52	0.0	-77.44	353.39	10.11	-67.33
CC(C)CC1C[N@@H+](C)CCN1C(=O)[C@H]1CCCC[C@H]1C(=O)[O-]	REAL300004220336	1	52	0.0	-84.56	354.50	10.59	-73.97
CC(C)CC1CN(C)CCN1C(=O)C[N@@H+]1CCCC(C(=O)[O-])C1	REAL300004220337	0	54	0.0	-45.00	372.66	7.43	-37.57
CC(C)CC1CN(C)CCN1C(=O)C[N@H+]1CCCC(C(=O)[O-])C1	REAL300004220337	1	54	0.0	-42.85	374.10	6.96	-35.89
CC(C)CC1C[N@H+](C)CCN1C(=O)C1=C(CC(=O)[O-])C2=CC=CC=C2N1	REAL300004220338	1	53	0.0	-93.08	386.82	9.91	-83.17
CC(C)CC1C[N@@H+](C)CCN1C(=O)C1=C(CC(=O)[O-])C2=CC=CC=C2N1	REAL300004220338	1	53	0.0	-91.98	384.15	9.94	-82.04
CC(C)CC1C[N@H+](C)CCN1C(=O)CN1C=C(C(=O)[O-])C2=CC=CC=C21	REAL300004220339	0	53	0.0	-103.53	402.37	12.30	-91.23
CC(C)CC1C[N@@H+](C)CCN1C(=O)CN1C=C(C(=O)[O-])C2=CC=CC=C21	REAL300004220339	1	53	0.0	-100.40	401.04	11.66	-88.74
CC(C)CC1C[N@H+](C)CCN1C(=O)C1CC2(CC2C(=O)[O-])C1	REAL300004220340	0	50	0.0	-80.08	359.46	9.86	-70.22
CC(C)CC1C[N@@H+](C)CCN1C(=O)C1CC2(CC2C(=O)[O-])C1	REAL300004220340	1	50	0.0	-78.29	363.74	9.89	-68.40
CC(C)CC1C[N@H+](C)CCN1C(=O)[C@H]1C[C@]1(C(=O)[O-])C(C)C	REAL300004220341	0	52	0.0	-68.47	371.21	9.60	-58.87
CC(C)CC1C[N@@H+](C)CCN1C(=O)[C@H]1C[C@]1(C(=O)[O-])C(C)C	REAL300004220341	1	52	0.0	-80.82	374.94	9.73	-71.09
CC1=CC=C(C(=O)[O-])C=C1C(=O)N1CC[N@@H+](C)CC1CC(C)C	REAL300004220342	0	49	0.0	-68.84	350.97	9.38	-59.46
CC1=CC=C(C(=O)[O-])C=C1C(=O)N1CC[N@H+](C)CC1CC(C)C	REAL300004220342	1	49	0.0	-71.20	364.78	10.49	-60.71
CC1=C(C(=O)[O-])C=NC=C1C(=O)N1CC[N@@H+](C)CC1CC(C)C	REAL300004220343	1	48	0.0	-74.81	352.14	8.58	-66.23
CC1=C(C(=O)[O-])C=NC=C1C(=O)N1CC[N@H+](C)CC1CC(C)C	REAL300004220343	1	48	0.0	-75.97	344.43	7.44	-68.53
CC1=CC(C(=O)[O-])=CC=C1C(=O)N1CC[N@@H+](C)CC1CC(C)C	REAL300004220344	0	49	0.0	-77.37	358.59	9.90	-67.47
CC1=CC(C(=O)[O-])=CC=C1C(=O)N1CC[N@H+](C)CC1CC(C)C	REAL300004220344	1	49	0.0	-77.48	362.82	9.86	-67.62
CC(C)CC1C[N@H+](C)CCN1C(=O)C1=CC=C(C(=O)[O-])C=C1Cl	REAL300004220345	1	46	0.0	-77.27	353.96	9.63	-67.64
CC(C)CC1C[N@@H+](C)CCN1C(=O)C1=CC=C(C(=O)[O-])C=C1Cl	REAL300004220345	1	46	0.0	-77.01	356.13	10.33	-66.68
CC(C)CC1C[N@H+](C)CCN1C(=O)C1CC2(CC(C(=O)[O-])C2)C1	REAL300004220346	0	53	0.0	-80.57	384.51	11.04	-69.53
CC(C)CC1C[N@@H+](C)CCN1C(=O)C1CC2(CC(C(=O)[O-])C2)C1	REAL300004220346	1	53	0.0	-80.52	384.85	11.02	-69.50
COC1=CC(C(=O)[O-])=NC(C(=O)N2CC[N@H+](C)CC2CC(C)C)=C1	REAL300004220347	1	49	0.0	-56.80	361.02	7.14	-49.66
COC1=CC(C(=O)[O-])=NC(C(=O)N2CC[N@@H+](C)CC2CC(C)C)=C1	REAL300004220347	1	49	0.0	-55.34	364.46	7.67	-47.67
CC(C)CC1C[N@H+](C)CCN1C(=O)C1=CC=C(C(=O)[O-])N1C	REAL300004220348	1	47	0.0	-78.60	340.13	8.44	-70.16
CC(C)CC1C[N@@H+](C)CCN1C(=O)C1=CC=C(C(=O)[O-])N1C	REAL300004220348	1	47	0.0	-79.54	345.32	9.08	-70.46
CC(C)CC1C[N@H+](C)CCN1C(=O)C1=CC=C(CCC(=O)[O-])C=C1	REAL300004220349	1	52	0.0	-77.11	386.51	11.39	-65.72
CC(C)CC1C[N@@H+](C)CCN1C(=O)C1=CC=C(CCC(=O)[O-])C=C1	REAL300004220349	1	52	0.0	-78.16	387.79	11.40	-66.76
CC(C)CC1C[N@H+](C)CCN1C(=O)C1CC2(C1)C(C(=O)[O-])C2(F)F	REAL300004220350	0	50	0.0	-65.44	368.35	9.54	-55.90
CC(C)CC1C[N@@H+](C)CCN1C(=O)C1CC2(C1)C(C(=O)[O-])C2(F)F	REAL300004220350	1	50	0.0	-67.26	376.99	10.06	-57.20
CC(C)CC1C[N@H+](C)CCN1C(=O)C1=CSC(C(=O)[O-])=N1	REAL300004220351	1	42	0.0	-56.40	326.61	7.28	-49.12
CC(C)CC1C[N@@H+](C)CCN1C(=O)C1=CSC(C(=O)[O-])=N1	REAL300004220351	1	42	0.0	-55.14	326.76	7.26	-47.88
CC1=C(C(=O)N2CC[N@@H+](C)CC2CC(C)C)C=C(C(=O)[O-])S1	REAL300004220352	1	46	0.0	-66.87	344.03	8.57	-58.30
CC1=C(C(=O)N2CC[N@H+](C)CC2CC(C)C)C=C(C(=O)[O-])S1	REAL300004220352	1	46	0.0	-63.59	350.20	9.06	-54.53
CC(C)CC1C[N@H+](C)CCN1C(=O)C1=CC2=C(SC(C(=O)[O-])=C2)S1	REAL300004220353	1	46	0.0	-85.51	371.29	10.31	-75.20
CC(C)CC1C[N@@H+](C)CCN1C(=O)C1=CC2=C(SC(C(=O)[O-])=C2)S1	REAL300004220353	1	46	0.0	-80.99	361.09	9.31	-71.68
COC1=CC(C(=O)[O-])=C(Cl)C(C(=O)N2CC[N@H+](C)CC2CC(C)C)=C1	REAL300004220354	1	50	0.0	-81.91	379.20	8.80	-73.11
COC1=CC(C(=O)[O-])=C(Cl)C(C(=O)N2CC[N@@H+](C)CC2CC(C)C)=C1	REAL300004220354	1	50	0.0	-79.79	378.13	8.83	-70.96
CC(C)CC1C[N@H+](C)CCN1C(=O)C1=CC2=C(C(=O)[O-])C=CC=C2S1	REAL300004220355	1	49	0.0	-93.99	374.64	10.38	-83.61
CC(C)CC1C[N@@H+](C)CCN1C(=O)C1=CC2=C(C(=O)[O-])C=CC=C2S1	REAL300004220355	1	49	0.0	-94.77	367.40	9.90	-84.87
CC(C)CC1C[N@H+](C)CCN1C(=O)CCC1=CC=CN=C1C(=O)[O-]	REAL300004220356	0	51	0.0	-74.38	366.64	8.65	-65.73
CC(C)CC1C[N@@H+](C)CCN1C(=O)CCC1=CC=CN=C1C(=O)[O-]	REAL300004220356	1	51	0.0	-74.71	369.25	8.56	-66.15
CC(C)CC1C[N@H+](C)CCN1C(=O)/C=C/C1=CC=C(C(=O)[O-])C=C1	REAL300004220357	0	50	0.0	-82.06	373.46	10.80	-71.26
CC(C)CC1C[N@@H+](C)CCN1C(=O)/C=C/C1=CC=C(C(=O)[O-])C=C1	REAL300004220357	1	50	0.0	-83.36	376.45	10.74	-72.62
CC(C)CC1C[N@H+](C)CCN1C(=O)C1=CC2=C(N1)C(C(=O)[O-])=CS2	REAL300004220358	1	47	0.0	-66.93	365.76	8.76	-58.17
CC(C)CC1C[N@@H+](C)CCN1C(=O)C1=CC2=C(N1)C(C(=O)[O-])=CS2	REAL300004220358	1	47	0.0	-67.37	355.45	8.16	-59.21
CC(C)CC1C[N@H+](C)CCN1C(=O)C1=CC2=C(C=C(C(=O)[O-])S2)N1	REAL300004220359	1	47	0.0	-80.96	365.97	8.90	-72.06
CC(C)CC1C[N@@H+](C)CCN1C(=O)C1=CC2=C(C=C(C(=O)[O-])S2)N1	REAL300004220359	1	47	0.0	-80.97	366.48	9.53	-71.44
CC(C)CC1C[N@H+](C)CCN1C(=O)C1=CC2=C(N1)C(C(=O)[O-])=CO2	REAL300004220360	1	47	0.0	-69.94	358.58	8.55	-61.39
CC(C)CC1C[N@@H+](C)CCN1C(=O)C1=CC2=C(N1)C(C(=O)[O-])=CO2	REAL300004220360	1	47	0.0	-69.62	346.43	7.40	-62.22
CC1=C(C(=O)[O-])C=CC=C1C(=O)N1CC[N@@H+](C)CC1CC(C)C	REAL300004220361	0	49	0.0	-80.59	357.88	10.34	-70.25
CC1=C(C(=O)[O-])C=CC=C1C(=O)N1CC[N@H+](C)CC1CC(C)C	REAL300004220361	1	49	0.0	-80.57	358.53	10.37	-70.20
CC(C)CC1C[N@H+](C)CCN1C(=O)C=CC1=CC=C(C(=O)[O-])N=C1	REAL300004220362	0	49	0.0	-84.00	373.41	9.60	-74.40
CC(C)CC1C[N@@H+](C)CCN1C(=O)C=CC1=CC=C(C(=O)[O-])N=C1	REAL300004220362	1	49	0.0	-83.80	372.23	8.98	-74.82
CC(C)CC1C[N@H+](C)CCN1C(=O)C1=CC(C(=O)[O-])=CS1	REAL300004220363	1	43	0.0	-86.07	323.54	7.76	-78.31
CC(C)CC1C[N@@H+](C)CCN1C(=O)C1=CC(C(=O)[O-])=CS1	REAL300004220363	1	43	0.0	-86.59	335.05	8.79	-77.80
CC(C)CC1C[N@H+](C)CCN1C(=O)[C@@H]1[C@H]2CC[C@H](O2)[C@@H]1C(=O)[O-]	REAL300004220364	0	51	0.0	-70.85	352.72	7.89	-62.96
CC(C)CC1C[N@@H+](C)CCN1C(=O)[C@@H]1[C@H]2CC[C@H](O2)[C@@H]1C(=O)[O-]	REAL300004220364	1	51	0.0	-80.08	354.18	7.61	-72.47
CC(C)CC1C[N@H+](C)CCN1C(=O)C1=CC=CC2=C(C(=O)[O-])C=CC=C12	REAL300004220365	0	52	0.0	-82.27	383.75	11.86	-70.41
CC(C)CC1C[N@@H+](C)CCN1C(=O)C1=CC=CC2=C(C(=O)[O-])C=CC=C12	REAL300004220365	1	52	0.0	-82.51	381.89	11.27	-71.24
CC(C)CC1C[N@H+](C)CCN1C(=O)[C@@]1(C(C)C)C[C@H]1C(=O)[O-]	REAL300004220366	0	52	0.0	-57.83	356.77	9.64	-48.19
CC(C)CC1C[N@@H+](C)CCN1C(=O)[C@@]1(C(C)C)C[C@H]1C(=O)[O-]	REAL300004220366	1	52	0.0	-65.67	361.56	9.84	-55.83
CC1=CC(C(=O)[O-])=CC=C1CC(=O)N1CC[N@@H+](C)CC1CC(C)C	REAL300004220367	0	52	0.0	-94.11	374.29	10.32	-83.79
CC1=CC(C(=O)[O-])=CC=C1CC(=O)N1CC[N@H+](C)CC1CC(C)C	REAL300004220367	1	52	0.0	-94.57	384.40	10.73	-83.84
CC(C)CC1C[N@H+](C)CCN1C(=O)CC1=CC(C(=O)[O-])=CS1	REAL300004220368	0	46	0.0	-86.46	356.12	9.44	-77.02
CC(C)CC1C[N@@H+](C)CCN1C(=O)CC1=CC(C(=O)[O-])=CS1	REAL300004220368	1	46	0.0	-89.54	356.51	9.48	-80.06
CC(C)CC1C[N@H+](C)CCN1C(=O)CC1=CC=C(C(=O)[O-])C(F)=C1	REAL300004220369	0	49	0.0	-96.09	372.25	10.25	-85.84
CC(C)CC1C[N@@H+](C)CCN1C(=O)CC1=CC=C(C(=O)[O-])C(F)=C1	REAL300004220369	1	49	0.0	-97.22	365.03	9.78	-87.44
CC(C)CC1C[N@H+](C)CCN1C(=O)C1=C2CCCCC2=C(C(=O)[O-])S1	REAL300004220370	1	53	0.0	-72.86	389.83	10.68	-62.18
CC(C)CC1C[N@@H+](C)CCN1C(=O)C1=C2CCCCC2=C(C(=O)[O-])S1	REAL300004220370	1	53	0.0	-73.28	388.03	10.78	-62.50
COC1=CC(NC(=O)C[N@@H+]2CCCC(C(=O)[O-])C2)=CC2=CC=CC=C21	REAL300004220447	0	47	0.0	-50.08	358.43	8.48	-41.60
COC1=CC(NC(=O)C[N@H+]2CCCC(C(=O)[O-])C2)=CC2=CC=CC=C21	REAL300004220447	1	47	0.0	-52.90	359.25	8.93	-43.97
O=C(C[N@H+]1CCCC(C(=O)[O-])C1)NC1(C2CCCCO2)CC1	REAL300004220530	0	48	0.0	-49.16	349.94	7.20	-41.96
O=C(C[N@@H+]1CCCC(C(=O)[O-])C1)NC1(C2CCCCO2)CC1	REAL300004220530	1	48	0.0	-48.23	349.52	7.17	-41.06
CCN1C=NC2=C1CCN(C(=O)C[N@@H+]1CCCC(C(=O)[O-])C1)C2	REAL300004220653	0	47	0.0	-48.67	356.36	9.73	-38.94
CCN1C=NC2=C1CCN(C(=O)C[N@H+]1CCCC(C(=O)[O-])C1)C2	REAL300004220653	1	47	0.0	-49.61	356.25	9.74	-39.87
C=CCN1C=C2C=CC(NC(=O)C[N@H+]3CCCC(C(=O)[O-])C3)=CC2=N1	REAL300004220771	0	47	0.0	-53.46	368.10	8.75	-44.71
C=CCN1C=C2C=CC(NC(=O)C[N@@H+]3CCCC(C(=O)[O-])C3)=CC2=N1	REAL300004220771	1	47	0.0	-52.90	366.95	8.33	-44.57
O=C([O-])C1CCC[N@H+](CC(=O)NC2=CC=CC(C3=NOC=C3)=C2)C1	REAL300004220893	0	43	0.0	-59.80	339.23	8.28	-51.52
O=C([O-])C1CCC[N@@H+](CC(=O)NC2=CC=CC(C3=NOC=C3)=C2)C1	REAL300004220893	1	43	0.0	-55.32	344.42	8.27	-47.05
O=C(C[N@H+]1CCCC(C(=O)[O-])C1)N[C@]12C[C@H]1COC21CCC1	REAL300004220972	0	46	0.0	-50.55	342.46	6.57	-43.98
O=C(C[N@@H+]1CCCC(C(=O)[O-])C1)N[C@]12C[C@H]1COC21CCC1	REAL300004220972	1	46	0.0	-49.69	342.02	6.54	-43.15
COCC(CNC(=O)C[N@@H+]1CCCC(C(=O)[O-])C1)C(C)C	REAL300004221028	0	49	0.0	-47.21	353.46	6.48	-40.73
COCC(CNC(=O)C[N@H+]1CCCC(C(=O)[O-])C1)C(C)C	REAL300004221028	1	49	0.0	-48.56	359.43	6.45	-42.11
CC1=CSC(CC2CCN(C(=O)C[N@@H+]3CCCC(C(=O)[O-])C3)C2)=N1	REAL300004221128	0	49	0.0	-49.57	389.21	8.83	-40.74
CC1=CSC(CC2CCN(C(=O)C[N@H+]3CCCC(C(=O)[O-])C3)C2)=N1	REAL300004221128	1	49	0.0	-45.42	381.81	8.40	-37.02
CN1N=CC=C1C(O)CNC(=O)C[N@@H+]1CCCC(C(=O)[O-])C1	REAL300004221222	0	44	0.0	-53.55	341.20	2.53	-51.02
CN1N=CC=C1C(O)CNC(=O)C[N@H+]1CCCC(C(=O)[O-])C1	REAL300004221222	1	44	0.0	-55.30	348.52	2.47	-52.83
CCC1=C(CNC(=O)C[N@@H+]2CCCC(C(=O)[O-])C2)C(C)=NO1	REAL300004221296	0	45	0.0	-48.97	349.28	6.97	-42.00
CCC1=C(CNC(=O)C[N@H+]2CCCC(C(=O)[O-])C2)C(C)=NO1	REAL300004221296	1	45	0.0	-51.85	354.35	6.94	-44.91
O=C([O-])CCC1(NC(=O)C2CC[NH+](CC3=CC=CC=C3)CC2)CCCCC1	REAL300004222365	0	59	0.0	-74.54	425.21	12.48	-62.06
O=C([O-])CCC1(NC(=O)C2CC[NH+](C3CC3)CC2)CCCCC1	REAL300004223663	0	53	0.0	-71.48	377.38	10.33	-61.15
CC1=[NH+]C=C2CCC(C(=O)NC3(CCC(=O)[O-])CCCCC3)CN21	REAL300004223690	1	51	0.0	-62.17	371.22	9.98	-52.19
CC1=NC(C[NH+]2CCC(C(=O)NC3(CCC(=O)[O-])CCCCC3)CC2)=CS1	REAL300004223753	1	58	0.0	-72.27	431.66	10.51	-61.76
CC(C(=O)NC1(CCC(=O)[O-])CCCCC1)N1CC[NH+](C)CC1	REAL300004223754	1	54	0.0	-68.74	377.50	7.13	-61.61
C[NH+](C)CCOC1=CC=C(CCC(=O)NC2(CCC(=O)[O-])CCCCC2)C=C1	REAL300004223825	0	62	0.0	-77.38	458.16	11.96	-65.42
O=C([O-])CCC1(NC(=O)C2=CN3C=[NH+]C=C3C=C2)CCCCC1	REAL300004223881	0	44	0.0	-69.06	333.93	10.79	-58.27
C[NH+](C)CC1(C(=O)NC2(CCC(=O)[O-])CCCCC2)CCCCC1	REAL300004223909	0	58	0.0	-82.76	368.33	10.28	-72.48
C[N@H+](CCC(=O)NC1(CCC(=O)[O-])CCCCC1)C1CCCCC1	REAL300004223913	0	58	0.0	-67.73	402.18	10.86	-56.87
C[N@@H+](CCC(=O)NC1(CCC(=O)[O-])CCCCC1)C1CCCCC1	REAL300004223913	1	58	0.0	-66.62	402.18	10.85	-55.77
O=C([O-])CCC1(NC(=O)C2=CC=C(NC3=CC=[NH+]C=C3)C=C2)CCCCC1	REAL300004223972	0	52	0.0	-78.80	394.08	9.91	-68.89
O=C([O-])CCC1(NC(=O)C2CCC([NH+]3CCOCC3)CC2)CCCCC1	REAL300004223987	0	60	0.0	-75.37	415.76	9.54	-65.83
CC1=[NH+]C=CN1CCCC(=O)NC1(CCC(=O)[O-])CCCCC1	REAL300004224014	1	50	0.0	-64.45	374.75	10.17	-54.28
O=C([O-])CCC1(NC(=O)CCCC[NH+]2CCOCC2)CCCCC1	REAL300004224015	1	56	0.0	-73.00	402.05	8.85	-64.15
CC[N@H+](CC1=CC=C(C(=O)NC2(CCC(=O)[O-])CCCCC2)C=C1)C(C)C	REAL300004224016	0	61	0.0	-79.49	425.45	12.20	-67.29
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O=C([O-])C1=CC=CC=C1CCNC(=O)[C@]12CC[C@H]1C[N@@H+](CC1=CC=CC=C1)C2	REAL300004236756	1	54	0.0	-72.35	419.14	11.57	-60.78
O=C([O-])C1=CC=CC=C1CCNC(=O)C1CCCC[N@@H+]1CC1=CC=CC(F)=C1	REAL300004236797	1	53	0.0	-69.49	403.77	11.16	-58.33
O=C([O-])C1=CC=CC=C1CCNC(=O)C1CCCC[N@H+]1CC1=CC=CC(F)=C1	REAL300004236797	1	53	0.0	-64.66	403.42	11.17	-53.49
CC(C)[N@@H+]1CCCC(C(=O)NCCC2=CC=CC=C2C(=O)[O-])C1	REAL300004236895	0	49	0.0	-61.78	360.41	9.09	-52.69
CC(C)[N@H+]1CCCC(C(=O)NCCC2=CC=CC=C2C(=O)[O-])C1	REAL300004236895	1	49	0.0	-67.38	366.68	8.89	-58.49
C[N@@H+]1CC(C(=O)NCCC2=CC=CC=C2C(=O)[O-])C(C(F)(F)F)C1	REAL300004236896	0	43	0.0	-76.85	342.59	8.40	-68.45
C[N@H+]1CC(C(=O)NCCC2=CC=CC=C2C(=O)[O-])C(C(F)(F)F)C1	REAL300004236896	1	43	0.0	-71.08	352.61	7.86	-63.22
CC1=C(C)[NH+]=C(CCC(=O)NCCC2=CC=CC=C2C(=O)[O-])N1	REAL300004236921	1	44	0.0	-64.19	358.37	7.38	-56.81
C[NH+](C)CCC1=CC=CC(C(=O)NCCC2=CC=CC=C2C(=O)[O-])=C1	REAL300004237425	0	49	0.0	-78.22	388.74	10.42	-67.80
C[NH+](C)CCOC1=CC=C(C(=O)NCCC2=CC=CC=C2C(=O)[O-])C=C1	REAL300004237433	0	50	0.0	-81.86	395.99	9.37	-72.49
O=C([O-])C1=CC=CC=C1CCNC(=O)CC1CC[NH+](CC2=CC=CC=C2)CC1	REAL300004237534	0	56	0.0	-74.36	427.76	12.03	-62.33
CC1CN(CC2=CC=C(C(=O)NCCC3=CC=CC=C3C(=O)[O-])C=C2)CCO1	REAL300004237536	0	54	0.0	-85.13	413.26	9.75	-75.38
CC1C[N@H+](CC2=CC=C(C(=O)NCCC3=CC=CC=C3C(=O)[O-])C=C2)CCO1	REAL300004237536	1	54	0.0	-83.51	413.61	9.75	-73.76
CC1C[N@@H+](CC2=CC=C(C(=O)NCCC3=CC=CC=C3C(=O)[O-])C=C2)CCO1	REAL300004237536	1	54	0.0	-83.51	413.61	9.75	-73.76
C[NH+](C)[C@H]1CC[C@@H](C(=O)NCCC2=CC=CC=C2C(=O)[O-])CC1	REAL300004237583	0	49	0.0	-71.91	360.34	8.80	-63.11
CC1=[NH+]C=C2C=CC(C(=O)NCCC3=CC=CC=C3C(=O)[O-])=CN21	REAL300004237587	0	41	0.0	-68.21	339.33	9.37	-58.84
CC(C)C[N@@H+]1CCCC(C(=O)NCCC2=CC=CC=C2C(=O)[O-])C1	REAL300004237650	0	52	0.0	-62.63	382.70	9.99	-52.64
CC(C)C[N@H+]1CCCC(C(=O)NCCC2=CC=CC=C2C(=O)[O-])C1	REAL300004237650	1	52	0.0	-67.73	389.26	9.80	-57.93
CC[N@@H+]1CCCC(C(=O)NCCC2=CC=CC=C2C(=O)[O-])C1	REAL300004237651	0	46	0.0	-59.48	344.08	8.57	-50.91
CC[N@H+]1CCCC(C(=O)NCCC2=CC=CC=C2C(=O)[O-])C1	REAL300004237651	1	46	0.0	-67.04	350.29	8.38	-58.66
C[NH+](C)CC1=CC=C(C(=O)NCCC2=CC=CC=C2C(=O)[O-])O1	REAL300004237657	1	43	0.0	-77.44	351.58	7.81	-69.63
C[N@@H+]1CCCC(C(C)(C)C(=O)NCCC2=CC=CC=C2C(=O)[O-])C1	REAL300004237663	0	52	0.0	-75.40	377.73	9.21	-66.19
C[N@H+]1CCCC(C(C)(C)C(=O)NCCC2=CC=CC=C2C(=O)[O-])C1	REAL300004237663	1	52	0.0	-74.94	378.09	9.23	-65.71
O=C([O-])C1=CC=CC=C1CCNC(=O)C12CC(C1)C[N@H+]2C1CC1	REAL300004237666	1	45	0.0	-64.17	346.29	9.36	-54.81
CCCN(C(=O)C1CC[NH+](CC2=CC=CC=C2)CC1)C(C)C(=O)[O-]	REAL300004238676	0	52	0.0	-78.09	385.06	12.01	-66.08
CCCN(C(=O)C1CC[NH+](CC2=CSC(C)=N2)CC1)C(C)C(=O)[O-]	REAL300004239908	1	51	0.0	-75.46	394.60	9.86	-65.60
CCCN(C(=O)CCC1=CC=C(OCC[NH+](C)C)C=C1)C(C)C(=O)[O-]	REAL300004239952	0	55	0.0	-67.45	420.19	10.96	-56.49
CCCN(C(=O)C1=CC=CC(C[N@H+](C)CC2=CC=CC=C2)=C1)C(C)C(=O)[O-]	REAL300004239957	0	55	0.0	-49.73	412.68	12.66	-37.07
CCCN(C(=O)C1=CC=CC(C[N@@H+](C)CC2=CC=CC=C2)=C1)C(C)C(=O)[O-]	REAL300004239957	1	55	0.0	-52.51	412.49	12.69	-39.82
CCCN(C(=O)C1=CC=C(NC2=CC=[NH+]C=C2)C=C1)C(C)C(=O)[O-]	REAL300004240066	0	45	0.0	-61.52	343.58	8.00	-53.52
CCCN(C(=O)C1CCC([NH+]2CCOCC2)CC1)C(C)C(=O)[O-]	REAL300004240084	0	53	0.0	-50.52	366.72	8.73	-41.79
CCCN(C(=O)CCCC[NH+]1CCOCC1)C(C)C(=O)[O-]	REAL300004240103	1	49	0.0	-63.71	364.39	7.80	-55.91
CCCN(C(=O)C1=CC=C(C[N@H+](CC)C(C)C)C=C1)C(C)C(=O)[O-]	REAL300004240104	0	54	0.0	-62.37	377.57	10.33	-52.04
CCCN(C(=O)C1=CC=C(C[N@@H+](CC)C(C)C)C=C1)C(C)C(=O)[O-]	REAL300004240104	1	54	0.0	-51.15	381.07	10.39	-40.76
CCCN(C(=O)C1CC[N@H+](CC2=CC=CC=C2)C1)C(C)C(=O)[O-]	REAL300004240119	0	49	0.0	-70.41	370.53	11.47	-58.94
CCCN(C(=O)C1CC[N@@H+](CC2=CC=CC=C2)C1)C(C)C(=O)[O-]	REAL300004240119	1	49	0.0	-55.29	368.04	10.53	-44.76
CCCN(C(=O)C1CC[NH+](C2CCSC2)CC1)C(C)C(=O)[O-]	REAL300004240120	0	50	0.0	-75.87	369.87	10.75	-65.12
CCCN(C(=O)CC1([NH+]2CCOCC2)CCCC1)C(C)C(=O)[O-]	REAL300004240141	0	53	0.0	-55.00	362.12	8.12	-46.88
CCCN(C(=O)C(C)[N@H+](C)CC1=CC=CC=C1)C(C)C(=O)[O-]	REAL300004240144	0	48	0.0	-43.51	358.20	9.97	-33.54
CCCN(C(=O)C(C)[N@@H+](C)CC1=CC=CC=C1)C(C)C(=O)[O-]	REAL300004240144	1	48	0.0	-35.87	357.22	9.84	-26.03
CCCN(C(=O)C1CCC[N@H+](CCC2=CC=CC=C2)C1)C(C)C(=O)[O-]	REAL300004240151	0	55	0.0	-53.60	397.28	12.75	-40.85
CCCN(C(=O)C1CCC[N@@H+](CCC2=CC=CC=C2)C1)C(C)C(=O)[O-]	REAL300004240151	1	55	0.0	-57.56	396.63	12.87	-44.69
CCCN(C(=O)CCC[NH+](CCC)CCC)C(C)C(=O)[O-]	REAL300004240171	0	53	0.0	-51.88	385.37	10.13	-41.75
CCCN(C(=O)C1=CC=C(C[NH+]2CCCC2)C=C1)C(C)C(=O)[O-]	REAL300004240186	0	49	0.0	-53.62	355.63	9.88	-43.74
CCCN(C(=O)C1=CC=CC(C[NH+]2CCCCC2)=C1)C(C)C(=O)[O-]	REAL300004240191	0	52	0.0	-45.90	377.51	10.93	-34.97
CCCN(C(=O)C1CC[NH+](C2CCN(CC)CC2)CC1)C(C)C(=O)[O-]	REAL300004240197	0	60	0.0	-71.86	415.09	9.54	-62.32
CCCN(C(=O)C1=CC=C(C[NH+]2CC(C)OC(C)C2)C=C1)C(C)C(=O)[O-]	REAL300004240203	1	56	0.0	-50.51	406.37	9.68	-40.83
CCCN(C(=O)CC1C[N@H+](CC2=CC=CC=C2)CCO1)C(C)C(=O)[O-]	REAL300004240213	1	53	0.0	-63.25	402.08	10.84	-52.41
CCCN(C(=O)CC1C[N@@H+](CC2=CC=CC=C2)CCO1)C(C)C(=O)[O-]	REAL300004240213	1	53	0.0	-62.69	399.95	10.62	-52.07
CCCN(C(=O)C1=C(C)N(C2=CC=[NH+]C=C2)N=C1)C(C)C(=O)[O-]	REAL300004240227	1	43	0.0	-70.37	343.50	7.70	-62.67
CCCN(C(=O)C1=CC=C(C[NH+]2CCCCC2)C=C1)C(C)C(=O)[O-]	REAL300004240230	0	52	0.0	-52.99	372.78	10.60	-42.39
CCCN(C(=O)C1=NOC(C[NH+]2CCCC2)=C1)C(C)C(=O)[O-]	REAL300004240240	1	45	0.0	-65.91	347.17	8.73	-57.18
CCCN(C(=O)C1=CC=C(CC[NH+](C)C)C=C1)C(C)C(=O)[O-]	REAL300004240241	0	48	0.0	-58.21	354.20	9.65	-48.56
CCCN(C(=O)C1C[N@H+](CC2=CC=CC=C2)CCO1)C(C)C(=O)[O-]	REAL300004240244	1	50	0.0	-60.26	367.68	9.71	-50.55
CCCN(C(=O)C1C[N@@H+](CC2=CC=CC=C2)CCO1)C(C)C(=O)[O-]	REAL300004240244	1	50	0.0	-62.96	376.24	10.00	-52.96
CCCN(C(=O)C(C)[NH+]1CCC(CC2=CC=CC=C2)CC1)C(C)C(=O)[O-]	REAL300004240252	0	58	0.0	-37.64	418.24	12.44	-25.20
CCCN(C(=O)C[N@H+](C)CCC1=CC=CC=C1)C(C)C(=O)[O-]	REAL300004240277	0	48	0.0	-52.37	366.94	10.69	-41.68
CCCN(C(=O)C[N@@H+](C)CCC1=CC=CC=C1)C(C)C(=O)[O-]	REAL300004240277	1	48	0.0	-52.00	364.76	10.48	-41.52
CCCN(C(=O)CC[N@H+](C)CCOCCOC)C(C)C(=O)[O-]	REAL300004240278	0	52	0.0	-69.06	396.69	7.74	-61.32
CCCN(C(=O)CC[N@@H+](C)CCOCCOC)C(C)C(=O)[O-]	REAL300004240278	1	52	0.0	-56.16	393.75	6.72	-49.44
CCCN(C(=O)CCC[NH+]1CCN(C2=CC=CC=C2)CC1)C(C)C(=O)[O-]	REAL300004240284	0	57	0.0	-52.61	420.26	10.31	-42.30
CCCN(C(=O)CCN1CC[NH+](C(C)C)CC1)C(C)C(=O)[O-]	REAL300004240310	0	53	0.0	-59.20	382.20	7.46	-51.74
CCCN(C(=O)CC[NH+]1CCN(C(C)C)CC1)C(C)C(=O)[O-]	REAL300004240310	1	53	0.0	-55.10	377.79	7.17	-47.93
CCCN(C(=O)CCCN1CC[NH+](C(C)C)CC1)C(C)C(=O)[O-]	REAL300004240311	0	56	0.0	-60.18	404.66	8.27	-51.91
CCCN(C(=O)CCC[NH+]1CCN(C(C)C)CC1)C(C)C(=O)[O-]	REAL300004240311	1	56	0.0	-49.97	399.13	7.94	-42.03
CCCN(C(=O)CC[NH+]1CCN(C2=CC=CC(C)=C2)CC1)C(C)C(=O)[O-]	REAL300004240315	0	57	0.0	-58.85	420.33	10.21	-48.64
CCCN(C(=O)CC[NH+]1CCN(C2=CC=CC=C2)CC1)C(C)C(=O)[O-]	REAL300004240316	0	54	0.0	-58.60	398.93	9.55	-49.05
CCCN(C(=O)C1CCC[N@H+](CC2=CC=CN=C2)C1)C(C)C(=O)[O-]	REAL300004240319	0	51	0.0	-64.68	382.33	9.41	-55.27
CCCN(C(=O)C1CCC[N@@H+](CC2=CC=CN=C2)C1)C(C)C(=O)[O-]	REAL300004240319	1	51	0.0	-58.56	381.26	9.41	-49.15
CCCN(C(=O)C(C)[N@@H+]1CCC2=CC=CC=C2C1)C(C)C(=O)[O-]	REAL300004240323	1	49	0.0	-53.73	358.24	11.09	-42.64
CCCN(C(=O)C(C)[N@H+]1CCC2=CC=CC=C2C1)C(C)C(=O)[O-]	REAL300004240323	1	49	0.0	-48.60	358.82	10.44	-38.16
CCCN(C(=O)CC1CC[N@H+](CC2=CC=CC=C2)C1)C(C)C(=O)[O-]	REAL300004240340	0	52	0.0	-62.39	393.00	11.53	-50.86
CCCN(C(=O)CC1CC[N@@H+](CC2=CC=CC=C2)C1)C(C)C(=O)[O-]	REAL300004240340	1	52	0.0	-61.45	390.52	11.40	-50.05
CCCN(C(=O)C1=NNC(C2CCC[N@@H+]2C)=C1)C(C)C(=O)[O-]	REAL300004240350	1	46	0.0	-69.05	350.13	7.53	-61.52
CCCN(C(=O)C1=NNC(C2CCC[N@H+]2C)=C1)C(C)C(=O)[O-]	REAL300004240350	1	46	0.0	-80.69	350.55	8.40	-72.29
CCCN(C(=O)C1CCC[N@H+](CC2=CC=CC(F)=C2)C1)C(C)C(=O)[O-]	REAL300004240357	0	52	0.0	-63.13	390.78	11.02	-52.11
CCCN(C(=O)C1CCC[N@@H+](CC2=CC=CC(F)=C2)C1)C(C)C(=O)[O-]	REAL300004240357	1	52	0.0	-56.97	393.13	11.34	-45.63
CCCN(C(=O)CC[NH+]1CCN(C2=CC=CC=N2)CC1)C(C)C(=O)[O-]	REAL300004240359	0	53	0.0	-56.90	396.15	8.86	-48.04
CCCN(C(=O)C1CC[N@@H+](C2CCCCC2)C1)C(C)C(=O)[O-]	REAL300004240382	0	52	0.0	-56.57	368.68	9.97	-46.60
CCCN(C(=O)C1CC[N@H+](C2CCCCC2)C1)C(C)C(=O)[O-]	REAL300004240382	1	52	0.0	-63.18	368.21	10.72	-52.46
CCCN(C(=O)C1=CC=CC(CN2CC[NH+](C)CC2)=C1)C(C)C(=O)[O-]	REAL300004240400	0	54	0.0	-65.59	393.82	8.34	-57.25
CCCN(C(=O)C1=CC=C(CN2CC[NH+](C)CC2)C=C1)C(C)C(=O)[O-]	REAL300004240401	0	54	0.0	-66.08	401.83	8.50	-57.58
CCCN(C(=O)C1=CC=C(C[NH+]2CCN(C)CC2)C=C1)C(C)C(=O)[O-]	REAL300004240401	1	54	0.0	-52.92	389.61	8.10	-44.82
CCCN(C(=O)C1=CC=C(OCC[NH+](CC)CC)C=C1)C(C)C(=O)[O-]	REAL300004240402	0	55	0.0	-56.94	398.12	9.94	-47.00
CCCN(C(=O)C1=CC=C(C[NH+]2CCC(CO)CC2)C=C1)C(C)C(=O)[O-]	REAL300004240455	0	56	0.0	-51.27	406.65	8.02	-43.25
CCCN(C(=O)C1CCC[N@H+](CC2=CC=CC=C2)C1)C(C)C(=O)[O-]	REAL300004240457	0	52	0.0	-53.36	376.50	11.24	-42.12
CCCN(C(=O)C1CCC[N@@H+](CC2=CC=CC=C2)C1)C(C)C(=O)[O-]	REAL300004240457	1	52	0.0	-55.39	385.40	11.19	-44.20
CCCN(C(=O)C1=CC=C2NC3=C(C[N@H+](C)CC3)C2=C1)C(C)C(=O)[O-]	REAL300004240537	1	50	0.0	-78.51	371.35	9.58	-68.93
CCCN(C(=O)C1=CC=C2NC3=C(C[N@@H+](C)CC3)C2=C1)C(C)C(=O)[O-]	REAL300004240537	1	50	0.0	-76.86	372.42	9.39	-67.47
CCCN(C(=O)C1=CC=C(C[NH+](CC)CC)O1)C(C)C(=O)[O-]	REAL300004240575	0	48	0.0	-83.48	357.74	10.03	-73.45
CCCN(C(=O)C1CCN(C2=CC=C(C)C=[NH+]2)CC1)C(C)C(=O)[O-]	REAL300004240577	1	51	0.0	-74.15	377.34	9.86	-64.29
CCCN(C(=O)C1=CC=C(N2CC[NH+](C(C)C)CC2)C=C1)C(C)C(=O)[O-]	REAL300004240580	0	57	0.0	-51.98	403.99	9.45	-42.53
CCCN(C(=O)C1=CN(C2=CC=[NH+]C=C2)N=C1)C(C)C(=O)[O-]	REAL300004240587	1	40	0.0	-63.03	321.74	7.16	-55.87
CCCN(C(=O)C1C[N@H+](CC2=CC=CC=C2)CC1C)C(C)C(=O)[O-]	REAL300004240611	0	52	0.0	-54.79	385.61	11.22	-43.57
CCCN(C(=O)C1C[N@@H+](CC2=CC=CC=C2)CC1C)C(C)C(=O)[O-]	REAL300004240611	1	52	0.0	-39.52	381.12	10.79	-28.73
CCCN(C(=O)C=CC1=CC=C(OCC[NH+](C)C)C=C1)C(C)C(=O)[O-]	REAL300004240626	0	53	0.0	-78.21	407.49	10.61	-67.60
CCCN(C(=O)C1=CC=C(C[NH+]2CCCCC2)O1)C(C)C(=O)[O-]	REAL300004240638	0	49	0.0	-52.99	369.82	10.42	-42.57
CCCN(C(=O)C1C[N@H+](C)CC1C(F)(F)F)C(C)C(=O)[O-]	REAL300004240882	0	42	0.0	-58.39	314.63	7.40	-50.99
CCCN(C(=O)C1C[N@@H+](C)CC1C(F)(F)F)C(C)C(=O)[O-]	REAL300004240882	1	42	0.0	-56.38	320.85	7.76	-48.62
CCCN(C(=O)C1=CC=CC(CC[NH+](C)C)=C1)C(C)C(=O)[O-]	REAL300004241169	0	48	0.0	-60.00	357.71	9.75	-50.25
CCCN(C(=O)C1=CC=C(OCC[NH+](C)C)C=C1)C(C)C(=O)[O-]	REAL300004241172	0	49	0.0	-58.58	363.08	8.61	-49.97
CCCN(C(=O)CC1CC[NH+](CC2=CC=CC=C2)CC1)C(C)C(=O)[O-]	REAL300004241232	0	55	0.0	-62.47	407.67	12.25	-50.22
CCCN(C(=O)C1=CC=C(C[N@@H+]2CCOC(C)C2)C=C1)C(C)C(=O)[O-]	REAL300004241234	1	53	0.0	-54.05	379.04	8.97	-45.08
CCCN(C(=O)C1=CC=C(C[N@H+]2CCOC(C)C2)C=C1)C(C)C(=O)[O-]	REAL300004241234	1	53	0.0	-81.76	383.70	9.34	-72.42
COC1=CC=CC(C2=NOC(CNC(=O)C[N@@H+]3CCCC(C(=O)[O-])C3)=C2)=C1	REAL300004241367	0	50	0.0	-52.67	394.95	7.85	-44.82
COC1=CC=CC(C2=NOC(CNC(=O)C[N@H+]3CCCC(C(=O)[O-])C3)=C2)=C1	REAL300004241367	1	50	0.0	-56.94	401.14	7.87	-49.07
CC(NC(=O)C[N@@H+]1CCCC(C(=O)[O-])C1)C1=NC(C2=CC=C(Cl)C=C2)=NO1	REAL300004241567	0	48	0.0	-50.15	397.70	6.93	-43.22
CC(NC(=O)C[N@H+]1CCCC(C(=O)[O-])C1)C1=NC(C2=CC=C(Cl)C=C2)=NO1	REAL300004241567	1	48	0.0	-50.85	398.53	7.39	-43.46
O=C([O-])C1CCC[N@H+](CC(=O)NC2(C3=CC=C4OCCOC4=C3)CC2)C1	REAL300004241673	0	50	0.0	-51.62	386.29	8.15	-43.47
O=C([O-])C1CCC[N@@H+](CC(=O)NC2(C3=CC=C4OCCOC4=C3)CC2)C1	REAL300004241673	1	50	0.0	-52.34	383.15	7.80	-44.54
O=C([O-])C1CCC[N@@H+](CC(=O)N[C@H]2C3=CC=CC=C3CC[C@H]2O)C1	REAL300004241790	0	48	0.0	-45.18	352.96	5.63	-39.55
O=C([O-])C1CCC[N@H+](CC(=O)N[C@H]2C3=CC=CC=C3CC[C@H]2O)C1	REAL300004241790	1	48	0.0	-47.95	360.46	6.09	-41.86
CC(C)(C)C(CC(=O)[O-])NC(=O)C1CC[NH+](CC2=CC=CC=C2)CC1	REAL300004242902	0	55	0.0	-63.86	402.38	10.85	-53.01
CC1=[NH+]C=C2CCC(C(=O)NC(CC(=O)[O-])C(C)(C)C)CN21	REAL300004244200	1	47	0.0	-55.33	348.88	8.35	-46.98
CC1=NC(C[NH+]2CCC(C(=O)NC(CC(=O)[O-])C(C)(C)C)CC2)=CS1	REAL300004244252	1	54	0.0	-66.14	409.78	8.61	-57.53
C[NH+](C)CCOC1=CC=C(CCC(=O)NC(CC(=O)[O-])C(C)(C)C)C=C1	REAL300004244317	0	58	0.0	-70.91	435.31	10.37	-60.54
C[N@H+](CC1=CC=CC=C1)CC1=CC=CC(C(=O)NC(CC(=O)[O-])C(C)(C)C)=C1	REAL300004244323	0	58	0.0	-71.94	436.08	12.69	-59.25
C[N@@H+](CC1=CC=CC=C1)CC1=CC=CC(C(=O)NC(CC(=O)[O-])C(C)(C)C)=C1	REAL300004244323	1	58	0.0	-71.32	436.09	12.71	-58.61
C[NH+](C)CC1(C(=O)NC(CC(=O)[O-])C(C)(C)C)CCCCC1	REAL300004244392	0	54	0.0	-36.47	346.88	8.89	-27.58
C[N@H+](CCC(=O)NC(CC(=O)[O-])C(C)(C)C)C1CCCCC1	REAL300004244394	0	54	0.0	-57.88	379.64	9.20	-48.68
C[N@@H+](CCC(=O)NC(CC(=O)[O-])C(C)(C)C)C1CCCCC1	REAL300004244394	1	54	0.0	-58.77	379.64	9.22	-49.55
CC(C)(C)C(CC(=O)[O-])NC(=O)C1=CC=C(NC2=CC=[NH+]C=C2)C=C1	REAL300004244452	0	48	0.0	-71.82	370.38	8.26	-63.56
CC(C)(C)C(CC(=O)[O-])NC(=O)C1CCC([NH+]2CCOCC2)CC1	REAL300004244471	0	56	0.0	-69.12	378.54	7.65	-61.47
CC(C)(C)C(CC(=O)[O-])NC(=O)CCCC[NH+]1CCOCC1	REAL300004244495	1	52	0.0	-66.52	379.51	7.21	-59.31
CC[N@H+](CC1=CC=C(C(=O)NC(CC(=O)[O-])C(C)(C)C)C=C1)C(C)C	REAL300004244496	0	57	0.0	-68.15	407.93	10.72	-57.43
CC[N@@H+](CC1=CC=C(C(=O)NC(CC(=O)[O-])C(C)(C)C)C=C1)C(C)C	REAL300004244496	1	57	0.0	-71.61	399.52	10.46	-61.15
CC(C)(C)C(CC(=O)[O-])NC(=O)C1CC[N@H+](CC2=CC=CC=C2)C1	REAL300004244513	0	52	0.0	-60.06	386.17	10.10	-49.96
CC(C)(C)C(CC(=O)[O-])NC(=O)C1CC[N@@H+](CC2=CC=CC=C2)C1	REAL300004244513	1	52	0.0	-58.58	386.24	10.11	-48.47
CC(C)(C)C(CC(=O)[O-])NC(=O)C1CC[NH+](C2CCSC2)CC1	REAL300004244514	0	53	0.0	-70.41	381.06	9.25	-61.16
CC(C)(C)C(CC(=O)[O-])NC(=O)CC1([NH+]2CCOCC2)CCCC1	REAL300004244537	0	56	0.0	-57.79	378.51	7.53	-50.26
CC(C(=O)NC(CC(=O)[O-])C(C)(C)C)[N@H+](C)CC1=CC=CC=C1	REAL300004244540	0	51	0.0	-49.48	376.18	9.62	-39.86
CC(C(=O)NC(CC(=O)[O-])C(C)(C)C)[N@@H+](C)CC1=CC=CC=C1	REAL300004244540	1	51	0.0	-50.32	376.02	9.60	-40.72
CC(C)(C)C(CC(=O)[O-])NC(=O)C1CCC[N@H+](CCC2=CC=CC=C2)C1	REAL300004244548	0	58	0.0	-51.75	418.38	11.88	-39.87
CC(C)(C)C(CC(=O)[O-])NC(=O)C1CCC[N@@H+](CCC2=CC=CC=C2)C1	REAL300004244548	1	58	0.0	-51.76	418.38	11.88	-39.88
C[NH+](C)CC1=CC=C(C(=O)NC(CC(=O)[O-])C(C)(C)C)C=N1	REAL300004244565	0	47	0.0	-70.56	355.18	7.25	-63.31
CCC[NH+](CCC)CCCC(=O)NC(CC(=O)[O-])C(C)(C)C	REAL300004244572	0	56	0.0	-61.22	403.80	9.83	-51.39
CC(C)(C)C(CC(=O)[O-])NC(=O)C1=CC=C(C[NH+]2CCCC2)C=C1	REAL300004244590	0	52	0.0	-71.16	383.32	10.19	-60.97
CC(C)(C)C(CC(=O)[O-])NC(=O)C1=CC=CC(C[NH+]2CCCCC2)=C1	REAL300004244595	0	55	0.0	-66.71	400.95	10.95	-55.76
CCN1CCC([NH+]2CCC(C(=O)NC(CC(=O)[O-])C(C)(C)C)CC2)CC1	REAL300004244601	0	63	0.0	-60.24	432.16	8.34	-51.90
CC1C[NH+](CC2=CC=C(C(=O)NC(CC(=O)[O-])C(C)(C)C)C=C2)CC(C)O1	REAL300004244608	1	59	0.0	-75.58	434.22	9.99	-65.59
CC(C)(C)C(CC(=O)[O-])NC(=O)CC1C[N@H+](CC2=CC=CC=C2)CCO1	REAL300004244617	1	56	0.0	-68.46	408.80	10.02	-58.44
CC(C)(C)C(CC(=O)[O-])NC(=O)CC1C[N@@H+](CC2=CC=CC=C2)CCO1	REAL300004244617	1	56	0.0	-69.51	408.79	10.02	-59.49
CC1=C(C(=O)NC(CC(=O)[O-])C(C)(C)C)C=NN1C1=CC=[NH+]C=C1	REAL300004244631	1	46	0.0	-74.09	357.00	7.51	-66.58
CC(C)(C)C(CC(=O)[O-])NC(=O)C1=CC=C(C[NH+]2CCCCC2)C=C1	REAL300004244634	0	55	0.0	-72.05	400.64	10.91	-61.14
CC(C)(C)C(CC(=O)[O-])NC(=O)C1=NOC(C[NH+]2CCCC2)=C1	REAL300004244645	1	48	0.0	-71.04	364.64	7.72	-63.32
C[NH+](C)CCC1=CC=C(C(=O)NC(CC(=O)[O-])C(C)(C)C)C=C1	REAL300004244646	0	51	0.0	-77.38	381.87	9.96	-67.42
CC(C)(C)C(CC(=O)[O-])NC(=O)C1C[N@H+](CC2=CC=CC=C2)CCO1	REAL300004244650	1	53	0.0	-68.56	395.32	9.55	-59.01
CC(C)(C)C(CC(=O)[O-])NC(=O)C1C[N@@H+](CC2=CC=CC=C2)CCO1	REAL300004244650	1	53	0.0	-46.16	388.29	9.37	-36.79
CC(C(=O)NC(CC(=O)[O-])C(C)(C)C)[NH+]1CCC(CC2=CC=CC=C2)CC1	REAL300004244659	0	61	0.0	-50.73	434.10	11.96	-38.77
CC(C(=O)NC(CC(=O)[O-])C(C)(C)C)[NH+]1CCSCC1	REAL300004244682	1	46	0.0	-53.52	335.47	7.51	-46.01
C[N@H+](CCC1=CC=CC=C1)CC(=O)NC(CC(=O)[O-])C(C)(C)C	REAL300004244689	0	51	0.0	-55.96	380.37	10.06	-45.90
C[N@@H+](CCC1=CC=CC=C1)CC(=O)NC(CC(=O)[O-])C(C)(C)C	REAL300004244689	1	51	0.0	-55.69	380.37	10.06	-45.63
COCCOCC[N@H+](C)CCC(=O)NC(CC(=O)[O-])C(C)(C)C	REAL300004244690	0	55	0.0	-58.20	409.37	6.23	-51.97
COCCOCC[N@@H+](C)CCC(=O)NC(CC(=O)[O-])C(C)(C)C	REAL300004244690	1	55	0.0	-61.38	409.42	6.24	-55.14
C[N@@H+]1CCCC(O)(CC(=O)NC(CC(=O)[O-])C(C)(C)C)C1	REAL300004244693	0	49	0.0	-60.19	348.69	5.98	-54.21
C[N@H+]1CCCC(O)(CC(=O)NC(CC(=O)[O-])C(C)(C)C)C1	REAL300004244693	1	49	0.0	-59.12	351.20	5.85	-53.27
CC(C)(C)C(CC(=O)[O-])NC(=O)CCC[NH+]1CCN(C2=CC=CC=C2)CC1	REAL300004244698	0	60	0.0	-65.43	435.54	9.76	-55.67
CCCCCC[N@H+](C)CC(=O)NC(CC(=O)[O-])C(C)(C)C	REAL300004244699	0	53	0.0	-53.48	384.97	9.37	-44.11
CCCCCC[N@@H+](C)CC(=O)NC(CC(=O)[O-])C(C)(C)C	REAL300004244699	1	53	0.0	-53.73	384.97	9.37	-44.36
C[N@H+](CC(=O)NC(CC(=O)[O-])C(C)(C)C)C1CCSC1	REAL300004244721	0	46	0.0	-55.37	341.96	7.85	-47.52
C[N@@H+](CC(=O)NC(CC(=O)[O-])C(C)(C)C)C1CCSC1	REAL300004244721	1	46	0.0	-57.92	340.58	7.84	-50.08
CC(C)[NH+]1CCN(CCC(=O)NC(CC(=O)[O-])C(C)(C)C)CC1	REAL300004244731	0	56	0.0	-61.65	396.59	6.79	-54.86
CC(C)N1CC[NH+](CCC(=O)NC(CC(=O)[O-])C(C)(C)C)CC1	REAL300004244731	1	56	0.0	-57.63	392.91	6.59	-51.04
CC(C)[NH+]1CCN(CCCC(=O)NC(CC(=O)[O-])C(C)(C)C)CC1	REAL300004244732	0	59	0.0	-62.80	418.09	7.59	-55.21
CC(C)N1CC[NH+](CCCC(=O)NC(CC(=O)[O-])C(C)(C)C)CC1	REAL300004244732	1	59	0.0	-62.06	414.40	7.38	-54.68
C[NH+](C)CCN1C=C(C(=O)NC(CC(=O)[O-])C(C)(C)C)C=N1	REAL300004244734	0	48	0.0	-74.28	365.50	7.12	-67.16
CC1=CC=CC(N2CC[NH+](CCC(=O)NC(CC(=O)[O-])C(C)(C)C)CC2)=C1	REAL300004244737	0	60	0.0	-61.63	435.44	9.62	-52.01
CC(C)(C)C(CC(=O)[O-])NC(=O)CC[NH+]1CCN(C2=CC=CC=C2)CC1	REAL300004244739	0	57	0.0	-61.81	414.04	8.95	-52.86
CC(C)(C)C(CC(=O)[O-])NC(=O)C1CCC[N@H+](CC2=CC=CN=C2)C1	REAL300004244742	0	54	0.0	-62.84	387.12	9.23	-53.61
CC(C)(C)C(CC(=O)[O-])NC(=O)C1CCC[N@@H+](CC2=CC=CN=C2)C1	REAL300004244742	1	54	0.0	-62.42	397.27	9.04	-53.38
CC(C(=O)NC(CC(=O)[O-])C(C)(C)C)[N@@H+]1CCC2=CC=CC=C2C1	REAL300004244747	1	52	0.0	-51.95	376.19	10.11	-41.84
CC(C(=O)NC(CC(=O)[O-])C(C)(C)C)[N@H+]1CCC2=CC=CC=C2C1	REAL300004244747	1	52	0.0	-52.63	376.28	10.17	-42.46
CC(C)(C)C(CC(=O)[O-])NC(=O)CC1CC[N@H+](CC2=CC=CC=C2)C1	REAL300004244766	0	55	0.0	-64.55	406.28	10.84	-53.71
CC(C)(C)C(CC(=O)[O-])NC(=O)CC1CC[N@@H+](CC2=CC=CC=C2)C1	REAL300004244766	1	55	0.0	-65.43	406.71	10.85	-54.58
C[NH+](C)CCN1C=CC(C(=O)NC(CC(=O)[O-])C(C)(C)C)=N1	REAL300004244777	0	48	0.0	-77.99	365.91	7.13	-70.86
C[NH+](C)CCN1N=CC=C1C(=O)NC(CC(=O)[O-])C(C)(C)C	REAL300004244778	0	48	0.0	-58.66	360.60	7.12	-51.54
CCC1=[NH+]C=CN1C(C)CC(=O)NC(CC(=O)[O-])C(C)(C)C	REAL300004244779	1	49	0.0	-54.35	367.19	8.83	-45.52
CC(C)(C)C(CC(=O)[O-])NC(=O)C1CCC[N@H+](CC2=CC=CC(F)=C2)C1	REAL300004244790	0	55	0.0	-63.25	398.64	11.07	-52.18
CC(C)(C)C(CC(=O)[O-])NC(=O)C1CCC[N@@H+](CC2=CC=CC(F)=C2)C1	REAL300004244790	1	55	0.0	-60.51	408.76	10.87	-49.64
CC(C[NH+]1CCOCC1)C(=O)NC(CC(=O)[O-])C(C)(C)C	REAL300004244794	0	49	0.0	-48.92	351.94	6.48	-42.44
CC(C)(C)C(CC(=O)[O-])NC(=O)CC[NH+]1CCN(C2=CC=CC=N2)CC1	REAL300004244795	0	56	0.0	-62.03	411.76	8.37	-53.66
CN1C=CN=C1C[NH+]1CCC(C(=O)NC(CC(=O)[O-])C(C)(C)C)CC1	REAL300004244831	1	55	0.0	-67.13	403.03	9.18	-57.95
CC(C)(C)C(CC(=O)[O-])NC(=O)C1CC[N@@H+](C2CCCCC2)C1	REAL300004244832	0	55	0.0	-55.40	385.96	9.49	-45.91
CC(C)(C)C(CC(=O)[O-])NC(=O)C1CC[N@H+](C2CCCCC2)C1	REAL300004244832	1	55	0.0	-58.56	386.81	9.53	-49.03
C[NH+]1CCN(CC2=CC=CC(C(=O)NC(CC(=O)[O-])C(C)(C)C)=C2)CC1	REAL300004244857	0	57	0.0	-66.01	418.07	8.54	-57.47
C[NH+]1CCN(CC2=CC=C(C(=O)NC(CC(=O)[O-])C(C)(C)C)C=C2)CC1	REAL300004244858	0	57	0.0	-69.37	417.12	8.36	-61.01
CN1CC[NH+](CC2=CC=C(C(=O)NC(CC(=O)[O-])C(C)(C)C)C=C2)CC1	REAL300004244858	1	57	0.0	-72.50	417.47	8.42	-64.08
CC[NH+](CC)CCOC1=CC=C(C(=O)NC(CC(=O)[O-])C(C)(C)C)C=C1	REAL300004244859	0	58	0.0	-71.99	420.56	10.00	-61.99
CC(C)(C)C(CC(=O)[O-])NC(=O)C1=CC=C(C[NH+]2CCC(CO)CC2)C=C1	REAL300004244937	0	59	0.0	-75.75	432.62	8.27	-67.48
C[NH+](C)CC1=CC=CC(C(=O)NC(CC(=O)[O-])C(C)(C)C)=C1	REAL300004244941	0	48	0.0	-70.08	359.43	9.12	-60.96
CC(C)(C)C(CC(=O)[O-])NC(=O)C1CCC[N@H+](CC2=CC=CC=C2)C1	REAL300004244942	0	55	0.0	-54.30	395.82	11.01	-43.29
CC(C)(C)C(CC(=O)[O-])NC(=O)C1CCC[N@@H+](CC2=CC=CC=C2)C1	REAL300004244942	1	55	0.0	-54.34	395.83	11.01	-43.33
CC[NH+]1CCN(CCC(=O)NC(CC(=O)[O-])C(C)(C)C)CC1	REAL300004244983	0	53	0.0	-66.31	378.68	6.12	-60.19
CCN1CC[NH+](CCC(=O)NC(CC(=O)[O-])C(C)(C)C)CC1	REAL300004244983	1	53	0.0	-58.18	379.85	6.27	-51.91
CC(C)C1=[NH+]C=CN1CCC(=O)NC(CC(=O)[O-])C(C)(C)C	REAL300004244989	1	49	0.0	-53.88	366.68	8.77	-45.11
C[N@@H+]1CCC2=C(C1)C1=CC(C(=O)NC(CC(=O)[O-])C(C)(C)C)=CC=C1N2	REAL300004245035	1	53	0.0	-76.24	394.18	9.56	-66.68
C[N@H+]1CCC2=C(C1)C1=CC(C(=O)NC(CC(=O)[O-])C(C)(C)C)=CC=C1N2	REAL300004245035	1	53	0.0	-75.57	394.38	9.53	-66.04
CC[NH+](CC)CC1=CC=C(C(=O)NC(CC(=O)[O-])C(C)(C)C)O1	REAL300004245075	0	51	0.0	-67.45	381.53	8.80	-58.65
CC1=CC=C(N2CCC(C(=O)NC(CC(=O)[O-])C(C)(C)C)CC2)[NH+]=C1	REAL300004245076	1	54	0.0	-61.93	395.26	8.70	-53.23
C[N@H+](CC(=O)NC(CC(=O)[O-])C(C)(C)C)CC1=CC=CC=C1	REAL300004245077	1	48	0.0	-54.99	357.90	9.21	-45.78
C[N@@H+](CC(=O)NC(CC(=O)[O-])C(C)(C)C)CC1=CC=CC=C1	REAL300004245077	1	48	0.0	-55.61	357.90	9.21	-46.40
CC(C)[NH+]1CCN(C2=CC=C(C(=O)NC(CC(=O)[O-])C(C)(C)C)C=C2)CC1	REAL300004245080	0	60	0.0	-74.44	427.39	9.49	-64.95
CC(C)(C)C(CC(=O)[O-])NC(=O)C1=CN(C2=CC=[NH+]C=C2)N=C1	REAL300004245089	1	43	0.0	-71.94	340.53	7.07	-64.87
CC1C[N@H+](CC2=CC=CC=C2)CC1C(=O)NC(CC(=O)[O-])C(C)(C)C	REAL300004245116	0	55	0.0	-67.54	405.96	10.59	-56.95
CC1C[N@@H+](CC2=CC=CC=C2)CC1C(=O)NC(CC(=O)[O-])C(C)(C)C	REAL300004245116	1	55	0.0	-60.30	398.62	10.43	-49.87
C[NH+](C)CCOC1=CC=C(C=CC(=O)NC(CC(=O)[O-])C(C)(C)C)C=C1	REAL300004245133	0	56	0.0	-74.90	423.71	10.10	-64.80
C[NH+]1CCC(OCC(=O)NC(CC(=O)[O-])C(C)(C)C)CC1	REAL300004245144	0	49	0.0	-70.26	361.20	7.61	-62.65
CC(C)(C)C(CC(=O)[O-])NC(=O)C1=CC=C(C[NH+]2CCCCC2)O1	REAL300004245148	0	52	0.0	-68.34	386.27	9.22	-59.12
CC(C)(C)C(CC(=O)[O-])NC(=O)C[NH+]1CCC(CO)CC1	REAL300004245294	1	49	0.0	-53.61	354.04	4.77	-48.84
C[N@@H+]1CC(C(=O)NC(CC(=O)[O-])C(C)(C)C)C(C(F)(F)F)C1	REAL300004245449	0	45	0.0	-65.52	326.24	7.55	-57.97
C[N@H+]1CC(C(=O)NC(CC(=O)[O-])C(C)(C)C)C(C(F)(F)F)C1	REAL300004245449	1	45	0.0	-68.57	332.75	7.03	-61.54
C[NH+](C)CCC1=CC=CC(C(=O)NC(CC(=O)[O-])C(C)(C)C)=C1	REAL300004245790	0	51	0.0	-72.84	381.88	9.94	-62.90
C[NH+](C)CCOC1=CC=C(C(=O)NC(CC(=O)[O-])C(C)(C)C)C=C1	REAL300004245795	0	52	0.0	-74.15	389.18	8.92	-65.23
CC(C)(C)C(CC(=O)[O-])NC(=O)CC1CC[NH+](CC2=CC=CC=C2)CC1	REAL300004245867	0	58	0.0	-64.15	420.94	11.56	-52.59
CC1C[N@H+](CC2=CC=C(C(=O)NC(CC(=O)[O-])C(C)(C)C)C=C2)CCO1	REAL300004245869	1	56	0.0	-73.65	406.75	9.28	-64.37
CC1C[N@@H+](CC2=CC=C(C(=O)NC(CC(=O)[O-])C(C)(C)C)C=C2)CCO1	REAL300004245869	1	56	0.0	-73.78	406.80	9.29	-64.49
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CO[C@@H]1CCOC[C@H]1NC(=O)C[N@@H+]1CCCC(C(=O)[O-])C1	REAL300004246061	0	45	0.0	-49.77	336.33	3.74	-46.03
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CC1CC2(CC(NC(=O)C[N@H+]3CCCC(C(=O)[O-])C3)C2)CO1	REAL300004246322	1	48	0.0	-46.81	351.82	5.98	-40.83
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CC[N@H+](CC1=CC=C(C(=O)N2CC(C(=O)[O-])CC3=CC=CC=C32)C=C1)C(C)C	REAL300004249919	0	56	0.0	-60.79	402.11	12.38	-48.41
CC[N@@H+](CC1=CC=C(C(=O)N2CC(C(=O)[O-])CC3=CC=CC=C32)C=C1)C(C)C	REAL300004249919	1	56	0.0	-61.16	399.80	12.35	-48.81
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CC(C(=O)N1CC(C(=O)[O-])CC2=CC=CC=C21)[N@H+](C)CC1=CC=CC=C1	REAL300004249996	0	50	0.0	-50.50	378.89	12.05	-38.45
CC(C(=O)N1CC(C(=O)[O-])CC2=CC=CC=C21)[N@@H+](C)CC1=CC=CC=C1	REAL300004249996	1	50	0.0	-49.78	377.88	12.00	-37.78
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CC[N@H+](C)C(C(=O)N1CC(C(=O)[O-])CC2=CC=CC=C21)C1=CC=CC=C1	REAL300004250042	1	50	0.0	-51.34	369.64	11.81	-39.53
CC[N@@H+](C)C(C(=O)N1CC(C(=O)[O-])CC2=CC=CC=C21)C1=CC=CC=C1	REAL300004250042	1	50	0.0	-46.73	375.98	12.07	-34.66
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C[NH+](C)CC1=CC(C(=O)N2CC(C(=O)[O-])CC3=CC=CC=C32)=NO1	REAL300004250936	1	43	0.0	-72.62	339.93	9.25	-63.37
CC1C[N@H+](CC2=CC=CC=C2)CC1C(=O)N1CC(C(=O)[O-])CC2=CC=CC=C21	REAL300004250940	0	54	0.0	-59.31	404.90	13.15	-46.16
CC1C[N@@H+](CC2=CC=CC=C2)CC1C(=O)N1CC(C(=O)[O-])CC2=CC=CC=C21	REAL300004250940	1	54	0.0	-54.79	411.19	13.11	-41.68
CC(C)[N@@H+]1CCCC1C(=O)N1CC(C(=O)[O-])CC2=CC=CC=C21	REAL300004250956	0	47	0.0	-48.65	335.20	10.15	-38.50
CC(C)[N@H+]1CCCC1C(=O)N1CC(C(=O)[O-])CC2=CC=CC=C21	REAL300004250956	1	47	0.0	-49.66	346.12	9.98	-39.68
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C[NH+]1CCC(OCC(=O)N2CC(C(=O)[O-])CC3=CC=CC=C32)CC1	REAL300004250983	0	48	0.0	-62.59	365.17	10.03	-52.56
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CC(C)(C)[N@@H+]1C[C@H](C(=O)N2CC(C(=O)[O-])CC3=CC=CC=C32)[C@@H](C(F)(F)F)C1	REAL300004251035	0	53	0.0	-55.65	398.25	11.16	-44.49
CC(C)(C)[N@H+]1C[C@H](C(=O)N2CC(C(=O)[O-])CC3=CC=CC=C32)[C@@H](C(F)(F)F)C1	REAL300004251035	1	53	0.0	-51.98	398.73	11.20	-40.78
CCC[N@@H+]1CCCC(C(=O)N2CC(C(=O)[O-])CC3=CC=CC=C32)C1	REAL300004251189	0	50	0.0	-55.19	360.66	11.21	-43.98
CCC[N@H+]1CCCC(C(=O)N2CC(C(=O)[O-])CC3=CC=CC=C32)C1	REAL300004251189	1	50	0.0	-57.74	368.85	10.92	-46.82
CC(C)C[N@@H+]1CCCC1C(=O)N1CC(C(=O)[O-])CC2=CC=CC=C21	REAL300004251221	0	50	0.0	-48.57	370.05	11.19	-37.38
CC(C)C[N@H+]1CCCC1C(=O)N1CC(C(=O)[O-])CC2=CC=CC=C21	REAL300004251221	1	50	0.0	-51.02	356.47	11.01	-40.01
O=C([O-])C1CC2=CC=CC=C2N(C(=O)C[NH+]2CCC(CO)CC2)C1	REAL300004251222	1	48	0.0	-55.39	358.56	7.25	-48.14
O=C([O-])C1CC2=CC=CC=C2N(C(=O)[C@]23CC[C@H]2C[N@H+](CC2=CC=CC=C2)C3)C1	REAL300004251326	0	55	0.0	-56.19	410.59	13.18	-43.01
O=C([O-])C1CC2=CC=CC=C2N(C(=O)[C@]23CC[C@H]2C[N@@H+](CC2=CC=CC=C2)C3)C1	REAL300004251326	1	55	0.0	-56.25	409.91	13.17	-43.08
O=C([O-])C1CC2=CC=CC=C2N(C(=O)C2CCCC[N@@H+]2CC2=CC=CC(F)=C2)C1	REAL300004251369	1	54	0.0	-48.49	409.26	13.32	-35.17
O=C([O-])C1CC2=CC=CC=C2N(C(=O)C2CCCC[N@H+]2CC2=CC=CC(F)=C2)C1	REAL300004251369	1	54	0.0	-51.36	401.18	12.86	-38.50
CC(C)[N@@H+]1CCCC(C(=O)N2CC(C(=O)[O-])CC3=CC=CC=C32)C1	REAL300004251461	0	50	0.0	-53.21	354.90	10.82	-42.39
CC(C)[N@H+]1CCCC(C(=O)N2CC(C(=O)[O-])CC3=CC=CC=C32)C1	REAL300004251461	1	50	0.0	-53.81	364.37	10.79	-43.02
C[N@@H+]1CC(C(=O)N2CC(C(=O)[O-])CC3=CC=CC=C32)C(C(F)(F)F)C1	REAL300004251462	0	44	0.0	-60.80	348.31	9.66	-51.14
C[N@H+]1CC(C(=O)N2CC(C(=O)[O-])CC3=CC=CC=C32)C(C(F)(F)F)C1	REAL300004251462	1	44	0.0	-68.85	334.84	9.23	-59.62
CC1=C(C)[NH+]=C(CCC(=O)N2CC(C(=O)[O-])CC3=CC=CC=C32)N1	REAL300004251487	1	45	0.0	-51.43	355.44	9.31	-42.12
C[NH+](C)CCC1=CC=CC(C(=O)N2CC(C(=O)[O-])CC3=CC=CC=C32)=C1	REAL300004251993	0	50	0.0	-66.87	386.45	12.02	-54.85
C[NH+](C)CCOC1=CC=C(C(=O)N2CC(C(=O)[O-])CC3=CC=CC=C32)C=C1	REAL300004252001	0	51	0.0	-64.45	390.28	10.96	-53.49
O=C([O-])C1CC2=CC=CC=C2N(C(=O)CC2CC[NH+](CC3=CC=CC=C3)CC2)C1	REAL300004252098	0	57	0.0	-63.51	425.67	14.08	-49.43
CC1C[N@H+](CC2=CC=C(C(=O)N3CC(C(=O)[O-])CC4=CC=CC=C43)C=C2)CCO1	REAL300004252100	1	55	0.0	-65.62	411.27	11.35	-54.27
CC1C[N@@H+](CC2=CC=C(C(=O)N3CC(C(=O)[O-])CC4=CC=CC=C43)C=C2)CCO1	REAL300004252100	1	55	0.0	-65.05	409.38	11.39	-53.66
C[NH+](C)[C@H]1C[C@H](C(=O)N2CC(C(=O)[O-])CC3=CC=CC=C32)C1	REAL300004252143	0	44	0.0	-59.84	333.80	9.79	-50.05
C[NH+](C)[C@H]1CC[C@@H](C(=O)N2CC(C(=O)[O-])CC3=CC=CC=C32)CC1	REAL300004252147	0	50	0.0	-59.78	353.75	10.49	-49.29
CC(C)C[N@@H+]1CCCC(C(=O)N2CC(C(=O)[O-])CC3=CC=CC=C32)C1	REAL300004252215	0	53	0.0	-55.01	386.65	11.70	-43.31
CC(C)C[N@H+]1CCCC(C(=O)N2CC(C(=O)[O-])CC3=CC=CC=C32)C1	REAL300004252215	1	53	0.0	-55.01	386.65	11.70	-43.31
CC[N@@H+]1CCCC(C(=O)N2CC(C(=O)[O-])CC3=CC=CC=C32)C1	REAL300004252216	0	47	0.0	-57.45	347.33	10.15	-47.30
CC[N@H+]1CCCC(C(=O)N2CC(C(=O)[O-])CC3=CC=CC=C32)C1	REAL300004252216	1	47	0.0	-57.45	347.33	10.15	-47.30
C[N@@H+]1CCCC(C(=O)N2CC(C(=O)[O-])CC3=CC=CC=C32)C1	REAL300004252220	0	44	0.0	-55.13	319.81	9.58	-45.55
C[N@H+]1CCCC(C(=O)N2CC(C(=O)[O-])CC3=CC=CC=C32)C1	REAL300004252220	1	44	0.0	-55.13	319.81	9.58	-45.55
CN(C)CC1=CC=C(C(=O)N2CC(C(=O)[O-])CC3=CC=CC=C32)O1	REAL300004252222	0	44	0.0	-57.96	345.37	9.72	-48.24
C[NH+](C)CC1=CC=C(C(=O)N2CC(C(=O)[O-])CC3=CC=CC=C32)O1	REAL300004252222	1	44	0.0	-57.96	345.37	9.72	-48.24
C[N@@H+]1CCCC(C(C)(C)C(=O)N2CC(C(=O)[O-])CC3=CC=CC=C32)C1	REAL300004252228	0	53	0.0	-65.23	360.01	10.16	-55.07
C[N@H+]1CCCC(C(C)(C)C(=O)N2CC(C(=O)[O-])CC3=CC=CC=C32)C1	REAL300004252228	1	53	0.0	-65.23	360.01	10.16	-55.07
O=C([O-])C1CC2=CC=CC=C2N(C(=O)C23CC(C2)CN3C2CC2)C1	REAL300004252231	0	46	0.0	-49.42	336.93	9.92	-39.50
O=C([O-])C1CC2=CC=CC=C2N(C(=O)C23CC(C2)C[N@@H+]3C2CC2)C1	REAL300004252231	1	46	0.0	-45.09	337.63	11.18	-33.91
O=C([O-])C1CC2=CC=CC=C2N(C(=O)C23CC(C2)C[N@H+]3C2CC2)C1	REAL300004252231	1	46	0.0	-45.09	337.63	11.18	-33.91
CC(COC1=CC=CC=C1)NC(=O)C[N@@H+]1CCCC(C(=O)[O-])C1	REAL300004252299	0	47	0.0	-46.02	359.40	7.94	-38.08
COC1=CC(Cl)=CC=C1NC(=O)CN1CCCC(C(=O)[O-])C1	REAL300004252401	0	41	0.0	-47.01	328.39	6.83	-40.18
COC1=CC(Cl)=CC=C1NC(=O)C[N@@H+]1CCCC(C(=O)[O-])C1	REAL300004252401	1	41	0.0	-47.40	330.04	7.26	-40.14
COC1=CC(Cl)=CC=C1NC(=O)C[N@H+]1CCCC(C(=O)[O-])C1	REAL300004252401	1	41	0.0	-47.40	330.04	7.26	-40.14
CN1N=C(NC(=O)C2CC[NH+](CC3=CC=CC=C3)CC2)C=C1C(=O)[O-]	REAL300004253750	0	47	0.0	-78.32	370.01	9.18	-69.14
CN1N=C(NC(=O)C2CCC[N@@H+]2CC2=CC=CC=C2)C=C1C(=O)[O-]	REAL300004254532	1	44	0.0	-67.86	354.22	8.66	-59.20
CN1N=C(NC(=O)C2CCC[N@H+]2CC2=CC=CC=C2)C=C1C(=O)[O-]	REAL300004254532	1	44	0.0	-66.90	352.85	8.60	-58.30
CC1=[NH+]C=C2CCC(C(=O)NC3=NN(C)C(C(=O)[O-])=C3)CN21	REAL300004255398	1	39	0.0	-64.11	317.31	6.69	-57.42
CN1N=C(NC(=O)C(C[NH+]2CCCC2)C2=CC=CC=C2)C=C1C(=O)[O-]	REAL300004255399	0	47	0.0	-74.23	362.18	8.69	-65.54
CC1=NC(C[NH+]2CCC(C(=O)NC3=NN(C)C(C(=O)[O-])=C3)CC2)=CS1	REAL300004255464	1	46	0.0	-77.47	377.04	6.87	-70.60
CN1N=C(NC(=O)CCC2=CC=C(OCC[NH+](C)C)C=C2)C=C1C(=O)[O-]	REAL300004255537	0	50	0.0	-76.52	403.01	8.71	-67.81
CN1N=C(NC(=O)C2=CC(C[N@H+](C)CC3=CC=CC=C3)=CC=C2)C=C1C(=O)[O-]	REAL300004255551	0	50	0.0	-77.86	403.74	11.02	-66.84
CN1N=C(NC(=O)C2=CC(C[N@@H+](C)CC3=CC=CC=C3)=CC=C2)C=C1C(=O)[O-]	REAL300004255551	1	50	0.0	-76.91	403.74	11.03	-65.88
CN1N=C(NC(=O)C2(C)CC[NH+](CC3=CC=CC=C3)CC2)C=C1C(=O)[O-]	REAL300004255552	0	50	0.0	-67.90	382.68	9.57	-58.33
CN1N=C(NC(=O)C2(C(F)(F)F)CC[N@H+](CC3=CC=CC=C3)C2)C=C1C(=O)[O-]	REAL300004255594	0	47	0.0	-67.00	384.78	9.43	-57.57
CN1N=C(NC(=O)C2(C(F)(F)F)CC[N@@H+](CC3=CC=CC=C3)C2)C=C1C(=O)[O-]	REAL300004255594	1	47	0.0	-67.03	385.00	9.43	-57.60
CN1N=C(NC(=O)C2(C[NH+](C)C)CCCCC2)C=C1C(=O)[O-]	REAL300004255631	0	46	0.0	-70.98	333.35	7.54	-63.44
CN1N=C(NC(=O)CC[N@H+](C)C2CCCCC2)C=C1C(=O)[O-]	REAL300004255634	0	46	0.0	-72.38	347.37	7.53	-64.85
CN1N=C(NC(=O)CC[N@@H+](C)C2CCCCC2)C=C1C(=O)[O-]	REAL300004255634	1	46	0.0	-72.40	347.37	7.54	-64.86
CN1N=C(NC(=O)C2=CC=C(NC3=CC=[NH+]C=C3)C=C2)C=C1C(=O)[O-]	REAL300004255714	0	40	0.0	-78.56	338.17	6.59	-71.97
CN1N=C(NC(=O)C2=C(C3=CC=CC=C3)N(CC[NH+](C)C)N=C2)C=C1C(=O)[O-]	REAL300004255719	0	50	0.0	-77.69	406.38	8.78	-68.91
CN1N=C(NC(=O)C2CCCC[N@@H+]2C2CCCC2)C=C1C(=O)[O-]	REAL300004255745	0	47	0.0	-63.89	341.60	7.87	-56.02
CN1N=C(NC(=O)C2CCCC[N@H+]2C2CCCC2)C=C1C(=O)[O-]	REAL300004255745	1	47	0.0	-63.85	341.60	7.85	-56.00
CN1N=C(NC(=O)C2CCC([NH+]3CCOCC3)CC2)C=C1C(=O)[O-]	REAL300004255746	0	48	0.0	-64.75	354.15	6.09	-58.66
CN1N=C(NC(=O)CCCC[NH+]2CCOCC2)C=C1C(=O)[O-]	REAL300004255774	1	44	0.0	-75.64	347.22	5.54	-70.10
CC[N@H+](CC1=CC=C(C(=O)NC2=NN(C)C(C(=O)[O-])=C2)C=C1)C(C)C	REAL300004255775	0	49	0.0	-76.83	372.07	8.88	-67.95
CC[N@@H+](CC1=CC=C(C(=O)NC2=NN(C)C(C(=O)[O-])=C2)C=C1)C(C)C	REAL300004255775	1	49	0.0	-76.97	366.44	8.62	-68.35
CN1N=C(NC(=O)C2CC[N@H+](CC3=CC=CC=C3)C2)C=C1C(=O)[O-]	REAL300004255798	0	44	0.0	-72.56	352.55	8.35	-64.21
CN1N=C(NC(=O)C2CC[N@@H+](CC3=CC=CC=C3)C2)C=C1C(=O)[O-]	REAL300004255798	1	44	0.0	-71.90	353.97	8.44	-63.46
CN1N=C(NC(=O)C2CC[NH+](C3CCSC3)CC2)C=C1C(=O)[O-]	REAL300004255799	0	45	0.0	-79.19	348.73	7.58	-71.61
CN1N=C(NC(=O)C(C2=CC=CC=C2)N2CC[NH+](C)CC2)C=C1C(=O)[O-]	REAL300004255821	1	49	0.0	-69.90	385.51	7.11	-62.79
CN1N=C(NC(=O)CC2([NH+]3CCOCC3)CCCC2)C=C1C(=O)[O-]	REAL300004255822	0	48	0.0	-72.98	345.69	5.80	-67.18
CC(C(=O)NC1=NN(C)C(C(=O)[O-])=C1)[N@H+](C)CC1=CC=CC=C1	REAL300004255825	1	43	0.0	-68.90	343.97	7.93	-60.97
CC(C(=O)NC1=NN(C)C(C(=O)[O-])=C1)[N@@H+](C)CC1=CC=CC=C1	REAL300004255825	1	43	0.0	-69.06	343.73	7.93	-61.13
CN1N=C(NC(=O)C2CCC[N@H+](CCC3=CC=CC=C3)C2)C=C1C(=O)[O-]	REAL300004255835	0	50	0.0	-65.09	386.35	10.20	-54.89
CN1N=C(NC(=O)C2CCC[N@@H+](CCC3=CC=CC=C3)C2)C=C1C(=O)[O-]	REAL300004255835	1	50	0.0	-65.02	386.33	10.21	-54.81
CN1N=C(NC(=O)C2=CC=C(C[NH+](C)C)N=C2)C=C1C(=O)[O-]	REAL300004255866	0	39	0.0	-76.76	322.86	5.58	-71.18
CCC[NH+](CCC)CCCC(=O)NC1=NN(C)C(C(=O)[O-])=C1	REAL300004255877	0	48	0.0	-71.93	367.03	7.87	-64.06
CC[N@H+](C)C(C(=O)NC1=NN(C)C(C(=O)[O-])=C1)C1=CC=CC=C1	REAL300004255879	1	43	0.0	-62.30	342.08	8.07	-54.23
CC[N@@H+](C)C(C(=O)NC1=NN(C)C(C(=O)[O-])=C1)C1=CC=CC=C1	REAL300004255879	1	43	0.0	-65.58	336.46	7.91	-57.67
CC[NH+](CC)C(C(=O)NC1=NN(C)C(C(=O)[O-])=C1)C1=CC=CC=C1	REAL300004255884	0	46	0.0	-65.68	348.30	8.37	-57.31
CN1N=C(NC(=O)C2=CC=C(C[NH+]3CCCC3)C=C2)C=C1C(=O)[O-]	REAL300004255904	0	44	0.0	-80.18	351.90	8.59	-71.59
CN1N=C(NC(=O)C2=CC=CC(C[NH+]3CCCCC3)=C2)C=C1C(=O)[O-]	REAL300004255911	0	47	0.0	-72.57	368.65	9.29	-63.28
CCN1CCC([NH+]2CCC(C(=O)NC3=NN(C)C(C(=O)[O-])=C3)CC2)CC1	REAL300004255917	0	55	0.0	-75.51	402.71	6.76	-68.75
CC1C[NH+](CC2=CC=C(C(=O)NC3=NN(C)C(C(=O)[O-])=C3)C=C2)CC(C)O1	REAL300004255924	1	51	0.0	-83.32	401.97	8.32	-75.00
CN1N=C(NC(=O)CC2C[N@H+](CC3=CC=CC=C3)CCO2)C=C1C(=O)[O-]	REAL300004255933	1	48	0.0	-83.01	376.50	8.36	-74.65
CN1N=C(NC(=O)CC2C[N@@H+](CC3=CC=CC=C3)CCO2)C=C1C(=O)[O-]	REAL300004255933	1	48	0.0	-80.21	383.29	8.40	-71.81
CN1N=C(NC(=O)C2CCCC[N@@H+]2CC2=CC=CC=C2)C=C1C(=O)[O-]	REAL300004255948	1	47	0.0	-65.24	367.59	9.08	-56.16
CN1N=C(NC(=O)C2CCCC[N@H+]2CC2=CC=CC=C2)C=C1C(=O)[O-]	REAL300004255948	1	47	0.0	-66.15	358.17	8.91	-57.24
CN1N=C(NC(=O)C2=CC=C(C[NH+]3CCCCC3)C=C2)C=C1C(=O)[O-]	REAL300004255958	0	47	0.0	-80.49	368.63	9.30	-71.19
CN1N=C(NC(=O)C2=NOC(C[NH+]3CCCC3)=C2)C=C1C(=O)[O-]	REAL300004255969	1	40	0.0	-75.97	332.34	6.04	-69.93
CN1N=C(NC(=O)C2=CC=C(CC[NH+](C)C)C=C2)C=C1C(=O)[O-]	REAL300004255970	0	43	0.0	-82.57	349.57	8.28	-74.29
CC1CCCC[N@@H+]1CCOC1=CC=CC=C1C(=O)NC1=NN(C)C(C(=O)[O-])=C1	REAL300004255984	0	54	0.0	-62.00	413.13	10.66	-51.34
CC1CCCC[N@H+]1CCOC1=CC=CC=C1C(=O)NC1=NN(C)C(C(=O)[O-])=C1	REAL300004255984	1	54	0.0	-60.75	409.41	10.68	-50.07
CC(C(=O)NC1=NN(C)C(C(=O)[O-])=C1)[NH+]1CCC(CC2=CC=CC=C2)CC1	REAL300004255993	1	53	0.0	-66.18	407.15	10.43	-55.75
CN1N=C(NC(=O)C[N@H+](C)CCC2=CC=CC=C2)C=C1C(=O)[O-]	REAL300004256027	1	43	0.0	-71.61	348.09	8.39	-63.22
CN1N=C(NC(=O)C[N@@H+](C)CCC2=CC=CC=C2)C=C1C(=O)[O-]	REAL300004256027	1	43	0.0	-71.65	348.09	8.39	-63.26
COCCOCC[N@H+](C)CCC(=O)NC1=NN(C)C(C(=O)[O-])=C1	REAL300004256028	0	47	0.0	-71.67	377.12	4.56	-67.11
COCCOCC[N@@H+](C)CCC(=O)NC1=NN(C)C(C(=O)[O-])=C1	REAL300004256028	1	47	0.0	-72.99	377.13	4.58	-68.41
CN1N=C(NC(=O)CCC[NH+]2CCN(C3=CC=CC=C3)CC2)C=C1C(=O)[O-]	REAL300004256038	0	52	0.0	-76.88	403.26	8.09	-68.79
CC(C)[NH+]1CCN(CCC(=O)NC2=NN(C)C(C(=O)[O-])=C2)CC1	REAL300004256074	0	48	0.0	-71.18	364.31	5.12	-66.06
CC(C)[NH+]1CCN(CCCC(=O)NC2=NN(C)C(C(=O)[O-])=C2)CC1	REAL300004256075	0	51	0.0	-69.48	385.81	5.93	-63.55
CC(C)N1CC[NH+](CCCC(=O)NC2=NN(C)C(C(=O)[O-])=C2)CC1	REAL300004256075	1	51	0.0	-72.68	382.62	5.76	-66.92
CN1N=C(NC(=O)C2=CN(CC[NH+](C)C)N=C2)C=C1C(=O)[O-]	REAL300004256077	0	40	0.0	-78.71	333.25	5.45	-73.26
CC1=CC=CC(N2CC[NH+](CCC(=O)NC3=NN(C)C(C(=O)[O-])=C3)CC2)=C1	REAL300004256082	0	52	0.0	-76.08	403.16	7.95	-68.13
CN1N=C(NC(=O)CC[NH+]2CCN(C3=CC=CC=C3)CC2)C=C1C(=O)[O-]	REAL300004256084	0	49	0.0	-76.01	381.75	7.29	-68.72
CN1N=C(NC(=O)C2CCC[N@H+](CC3=CC=CN=C3)C2)C=C1C(=O)[O-]	REAL300004256088	0	46	0.0	-73.20	365.02	7.37	-65.83
CN1N=C(NC(=O)C2CCC[N@@H+](CC3=CC=CN=C3)C2)C=C1C(=O)[O-]	REAL300004256088	1	46	0.0	-73.79	358.71	7.58	-66.21
CN1N=C(NC(=O)CC2CC[N@H+](CC3=CC=CC=C3)C2)C=C1C(=O)[O-]	REAL300004256121	0	47	0.0	-77.14	374.46	9.14	-68.00
CN1N=C(NC(=O)CC2CC[N@@H+](CC3=CC=CC=C3)C2)C=C1C(=O)[O-]	REAL300004256121	1	47	0.0	-76.62	373.48	9.17	-67.45
CN1N=C(NC(=O)C2=NN(CC[NH+](C)C)C=C2)C=C1C(=O)[O-]	REAL300004256133	0	40	0.0	-83.94	333.62	5.47	-78.47
CN1N=C(NC(=O)C2=CC=NN2CC[NH+](C)C)C=C1C(=O)[O-]	REAL300004256134	0	40	0.0	-58.51	328.68	5.42	-53.09
CCC1=[NH+]C=CN1C(C)CC(=O)NC1=NN(C)C(C(=O)[O-])=C1	REAL300004256139	1	41	0.0	-65.18	334.90	7.16	-58.02
CN1N=C(NC(=O)C2=NNC(C3CCC[N@@H+]3C)=C2)C=C1C(=O)[O-]	REAL300004256142	1	41	0.0	-75.03	330.02	4.55	-70.48
CN1N=C(NC(=O)C2=NNC(C3CCC[N@H+]3C)=C2)C=C1C(=O)[O-]	REAL300004256142	1	41	0.0	-77.96	334.73	5.03	-72.93
CN1N=C(NC(=O)C2CCC[N@H+](CC3=CC=CC(F)=C3)C2)C=C1C(=O)[O-]	REAL300004256153	0	47	0.0	-73.20	376.50	9.20	-64.00
CN1N=C(NC(=O)C2CCC[N@@H+](CC3=CC=CC(F)=C3)C2)C=C1C(=O)[O-]	REAL300004256153	1	47	0.0	-67.99	370.22	9.41	-58.58
CN1N=C(NC(=O)CC[NH+]2CCN(C3=CC=CC=N3)CC2)C=C1C(=O)[O-]	REAL300004256158	0	48	0.0	-76.07	379.51	6.70	-69.37
CN1N=C(NC(=O)C2CC[N@@H+](C3CCCCC3)C2)C=C1C(=O)[O-]	REAL300004256200	0	47	0.0	-70.39	354.94	7.90	-62.49
CN1N=C(NC(=O)C2CC[N@H+](C3CCCCC3)C2)C=C1C(=O)[O-]	REAL300004256200	1	47	0.0	-70.34	354.88	7.91	-62.43
CN1N=C(NC(=O)C2C[N@H+](CC3=CC=CC=C3)CC23CCOC3)C=C1C(=O)[O-]	REAL300004256220	0	52	0.0	-75.87	402.70	7.94	-67.93
CN1N=C(NC(=O)C2C[N@@H+](CC3=CC=CC=C3)CC23CCOC3)C=C1C(=O)[O-]	REAL300004256220	1	52	0.0	-79.77	403.35	7.96	-71.81
CN1N=C(NC(=O)C(C)(C)C[NH+]2CCOCC2)C=C1C(=O)[O-]	REAL300004256227	0	44	0.0	-66.52	329.75	5.03	-61.49
CC(C)[N@@H+]1CCC(C(=O)NC2=NN(C)C(C(=O)[O-])=C2)C(C2=CN(C)N=C2)C1	REAL300004256230	0	53	0.0	-73.33	396.91	7.62	-65.71
CC(C)[N@H+]1CCC(C(=O)NC2=NN(C)C(C(=O)[O-])=C2)C(C2=CN(C)N=C2)C1	REAL300004256230	1	53	0.0	-73.30	396.85	7.62	-65.68
CN1C=C(C2C[N@H+](C)CCC2C(=O)NC2=NN(C)C(C(=O)[O-])=C2)C=N1	REAL300004256231	0	47	0.0	-78.55	356.90	6.10	-72.45
CN1C=C(C2C[N@@H+](C)CCC2C(=O)NC2=NN(C)C(C(=O)[O-])=C2)C=N1	REAL300004256231	1	47	0.0	-82.29	372.96	6.76	-75.53
CN1N=C(NC(=O)C2=CC(CN3CC[NH+](C)CC3)=CC=C2)C=C1C(=O)[O-]	REAL300004256237	0	49	0.0	-70.21	385.76	6.86	-63.35
CN1N=C(NC(=O)C2=CC=C(CN3CC[NH+](C)CC3)C=C2)C=C1C(=O)[O-]	REAL300004256238	0	49	0.0	-77.01	385.70	6.87	-70.14
CN1N=C(NC(=O)C2=CC=C(C[NH+]3CCN(C)CC3)C=C2)C=C1C(=O)[O-]	REAL300004256238	1	49	0.0	-81.45	385.17	6.74	-74.71
CC[NH+](CC)CCOC1=CC=C(C(=O)NC2=NN(C)C(C(=O)[O-])=C2)C=C1	REAL300004256239	0	50	0.0	-78.91	392.08	8.58	-70.33
CN1N=C(NC(=O)C2=CC=C(C[NH+]3CCC(CO)CC3)C=C2)C=C1C(=O)[O-]	REAL300004256334	0	51	0.0	-82.99	400.32	6.60	-76.39
CN1N=C(NC(=O)C2=CC(C[NH+](C)C)=CC=C2)C=C1C(=O)[O-]	REAL300004256338	0	40	0.0	-73.82	327.08	7.44	-66.38
CN1N=C(NC(=O)C2CCC[N@H+](CC3=CC=CC=C3)C2)C=C1C(=O)[O-]	REAL300004256339	0	47	0.0	-67.40	363.83	9.34	-58.06
CN1N=C(NC(=O)C2CCC[N@@H+](CC3=CC=CC=C3)C2)C=C1C(=O)[O-]	REAL300004256339	1	47	0.0	-67.32	363.78	9.34	-57.98
CN1N=C(NC(=O)C2=CC=CC=C2C[NH+](C)C)C=C1C(=O)[O-]	REAL300004256395	0	40	0.0	-54.28	319.77	7.66	-46.62
CC[NH+]1CCN(CCC(=O)NC2=NN(C)C(C(=O)[O-])=C2)CC1	REAL300004256397	0	45	0.0	-72.68	347.06	4.57	-68.11
CCN1CC[NH+](CCC(=O)NC2=NN(C)C(C(=O)[O-])=C2)CC1	REAL300004256397	1	45	0.0	-71.84	347.56	4.60	-67.24
CC(C)C(C(=O)NC1=NN(C)C(C(=O)[O-])=C1)[NH+]1CCCCC1	REAL300004256400	0	46	0.0	-64.54	340.67	7.75	-56.79
CN1N=C(NC(=O)C(C2=CC=CC=C2)[NH+](C)C)C=C1C(=O)[O-]	REAL300004256401	1	40	0.0	-63.89	323.61	7.44	-56.45
CN1N=C(NC(=O)C2(O)CC[N@H+](CC3=CC=CC=C3)C2)C=C1C(=O)[O-]	REAL300004256405	0	45	0.0	-67.36	362.82	5.40	-61.96
CN1N=C(NC(=O)C2(O)CC[N@@H+](CC3=CC=CC=C3)C2)C=C1C(=O)[O-]	REAL300004256405	1	45	0.0	-68.46	362.28	5.42	-63.04
CC(C)C1=[NH+]C=CN1CCC(=O)NC1=NN(C)C(C(=O)[O-])=C1	REAL300004256410	1	41	0.0	-64.40	334.36	7.10	-57.30
CN1N=C(NC(=O)C2=C(C[NH+](C)C)C3=CC=CC=C3O2)C=C1C(=O)[O-]	REAL300004256411	0	43	0.0	-58.03	354.24	7.81	-50.22
CC[NH+](CC)C(C(=O)NC1=NN(C)C(C(=O)[O-])=C1)C1=CC=CC(C(F)(F)F)=C1	REAL300004256413	1	49	0.0	-67.35	386.37	9.22	-58.13
CN1N=C(NC(=O)C2CCC[N@@H+]2C2CCCC2)C=C1C(=O)[O-]	REAL300004256416	0	44	0.0	-68.89	325.68	7.02	-61.87
CN1N=C(NC(=O)C2CCC[N@H+]2C2CCCC2)C=C1C(=O)[O-]	REAL300004256416	1	44	0.0	-69.05	327.43	7.17	-61.88
CN1N=C(NC(=O)C2=CC=C3NC4=C(C[N@H+](C)CC4)C3=C2)C=C1C(=O)[O-]	REAL300004256464	1	45	0.0	-78.04	361.88	7.88	-70.16
CN1N=C(NC(=O)C2=CC=C3NC4=C(C[N@@H+](C)CC4)C3=C2)C=C1C(=O)[O-]	REAL300004256464	1	45	0.0	-77.92	362.08	7.85	-70.07
CC[NH+](CC)CC1=CC=C(C(=O)NC2=NN(C)C(C(=O)[O-])=C2)O1	REAL300004256516	0	43	0.0	-75.14	349.38	7.12	-68.02
CC1=CC=C(N2CCC(C(=O)NC3=NN(C)C(C(=O)[O-])=C3)CC2)[NH+]=C1	REAL300004256517	1	46	0.0	-70.89	362.99	7.02	-63.87
CN1N=C(NC(=O)C[N@H+](C)CC2=CC=CC=C2)C=C1C(=O)[O-]	REAL300004256518	1	40	0.0	-73.11	325.67	7.55	-65.56
CN1N=C(NC(=O)C[N@@H+](C)CC2=CC=CC=C2)C=C1C(=O)[O-]	REAL300004256518	1	40	0.0	-73.15	325.62	7.55	-65.60
CC(C)[NH+]1CCN(C2=CC=C(C(=O)NC3=NN(C)C(C(=O)[O-])=C3)C=C2)CC1	REAL300004256521	0	52	0.0	-79.70	395.10	7.82	-71.88
CC1C[N@H+](CC2=CC=CC=C2)CC1C(=O)NC1=NN(C)C(C(=O)[O-])=C1	REAL300004256564	0	47	0.0	-73.76	370.06	8.93	-64.83
CC1C[N@@H+](CC2=CC=CC=C2)CC1C(=O)NC1=NN(C)C(C(=O)[O-])=C1	REAL300004256564	1	47	0.0	-74.47	370.63	8.92	-65.55
CN1N=C(NC(=O)C=CC2=CC=C(OCC[NH+](C)C)C=C2)C=C1C(=O)[O-]	REAL300004256582	0	48	0.0	-79.91	391.40	8.42	-71.49
CN1N=C(NC(=O)C2=CC=C(C[NH+]3CCCCC3)O2)C=C1C(=O)[O-]	REAL300004256600	0	44	0.0	-77.07	355.07	7.64	-69.43
CN1N=C(NC(=O)[C@H]2C[N@@H+](C(C)(C)C)C[C@@H]2C(F)(F)F)C=C1C(=O)[O-]	REAL300004256630	0	46	0.0	-73.47	362.94	7.12	-66.35
CN1N=C(NC(=O)[C@H]2C[N@H+](C(C)(C)C)C[C@@H]2C(F)(F)F)C=C1C(=O)[O-]	REAL300004256630	1	46	0.0	-67.46	361.59	7.22	-60.24
CN1N=C(NC(=O)[C@]23CC[C@H]2C[N@H+](CC2=CC=CC=C2)C3)C=C1C(=O)[O-]	REAL300004256863	0	48	0.0	-77.79	377.64	9.42	-68.37
CN1N=C(NC(=O)[C@]23CC[C@H]2C[N@@H+](CC2=CC=CC=C2)C3)C=C1C(=O)[O-]	REAL300004256863	1	48	0.0	-79.27	380.30	9.42	-69.85
CN1N=C(NC(=O)C2C[N@H+](C)CC2C(F)(F)F)C=C1C(=O)[O-]	REAL300004256975	0	37	0.0	-80.26	304.25	5.84	-74.42
CN1N=C(NC(=O)C2C[N@@H+](C)CC2C(F)(F)F)C=C1C(=O)[O-]	REAL300004256975	1	37	0.0	-76.99	300.45	6.12	-70.87
CN1N=C(NC(=O)C2=CC(CC[NH+](C)C)=CC=C2)C=C1C(=O)[O-]	REAL300004257398	0	43	0.0	-74.97	349.57	8.27	-66.70
CN1N=C(NC(=O)C2=CC=C(OCC[NH+](C)C)C=C2)C=C1C(=O)[O-]	REAL300004257404	0	44	0.0	-80.24	356.87	7.24	-73.00
CN1N=C(NC(=O)CC2CC[NH+](CC3=CC=CC=C3)CC2)C=C1C(=O)[O-]	REAL300004257479	0	50	0.0	-73.00	388.70	9.89	-63.11
CC1C[N@H+](CC2=CC=C(C(=O)NC3=NN(C)C(C(=O)[O-])=C3)C=C2)CCO1	REAL300004257481	1	48	0.0	-82.76	374.44	7.61	-75.15
CC1C[N@@H+](CC2=CC=C(C(=O)NC3=NN(C)C(C(=O)[O-])=C3)C=C2)CCO1	REAL300004257481	1	48	0.0	-82.88	374.50	7.61	-75.27
CC(C)C[N@@H+]1CCCC(C(=O)NC2=NN(C)C(C(=O)[O-])=C2)C1	REAL300004257566	0	46	0.0	-63.30	341.14	7.83	-55.47
CC(C)C[N@H+]1CCCC(C(=O)NC2=NN(C)C(C(=O)[O-])=C2)C1	REAL300004257566	1	46	0.0	-63.30	341.14	7.83	-55.47
CN1N=C(NC(=O)C(C)(C)C2CCC[N@H+](C)C2)C=C1C(=O)[O-]	REAL300004257572	0	46	0.0	-75.42	331.31	6.61	-68.81
CN1N=C(NC(=O)C(C)(C)C2CCC[N@@H+](C)C2)C=C1C(=O)[O-]	REAL300004257572	1	46	0.0	-75.42	331.31	6.61	-68.81
O=C([O-])C1CCC[N@H+](CC(=O)NC2=CNC3=CC=CC=C23)C1	REAL300004257607	0	41	0.0	-50.17	321.19	7.33	-42.84
O=C(C[N@H+]1CCCC(C(=O)[O-])C1)NC1CCC2CCCC2C1	REAL300004257676	0	50	0.0	-46.89	362.34	8.80	-38.09
COC1=CC=C([C@@H]2C[N@H+](CC3=CC=CC=C3)C[C@H]2NC(=O)CCCC(=O)[O-])C=C1	REAL300004257730	0	57	0.0	-84.17	447.32	11.14	-73.03
COC1=CC=C([C@@H]2C[N@@H+](CC3=CC=CC=C3)C[C@H]2NC(=O)CCCC(=O)[O-])C=C1	REAL300004257730	1	57	0.0	-84.17	447.32	11.14	-73.03
COC1=CC=C([C@@H]2C[N@H+](CC3=CC=CC=C3)C[C@H]2NC(=O)COCC(=O)[O-])C=C1	REAL300004257731	0	55	0.0	-87.17	442.29	10.19	-76.98
COC1=CC=C([C@@H]2C[N@@H+](CC3=CC=CC=C3)C[C@H]2NC(=O)COCC(=O)[O-])C=C1	REAL300004257731	1	55	0.0	-87.17	442.29	10.19	-76.98
COC1=CC=C([C@@H]2C[N@H+](CC3=CC=CC=C3)C[C@H]2NC(=O)[C@H]2C[C@H]2C(=O)[O-])C=C1	REAL300004257732	0	55	0.0	-84.35	435.16	10.69	-73.66
COC1=CC=C([C@@H]2C[N@@H+](CC3=CC=CC=C3)C[C@H]2NC(=O)[C@H]2C[C@H]2C(=O)[O-])C=C1	REAL300004257732	1	55	0.0	-84.35	435.16	10.69	-73.66
CCC(C(=O)[O-])C(=O)N[C@@H]1C[N@H+](CC2=CC=CC=C2)C[C@H]1C1=CC=C(OC)C=C1	REAL300004257733	0	57	0.0	-64.26	442.24	11.03	-53.23
CCC(C(=O)[O-])C(=O)N[C@@H]1C[N@@H+](CC2=CC=CC=C2)C[C@H]1C1=CC=C(OC)C=C1	REAL300004257733	1	57	0.0	-64.26	442.24	11.03	-53.23
COC1=CC=C([C@@H]2C[N@H+](CC3=CC=CC=C3)C[C@H]2NC(=O)[C@@H]2C[C@H]2C(=O)[O-])C=C1	REAL300004257734	0	55	0.0	-81.15	439.71	10.87	-70.28
COC1=CC=C([C@@H]2C[N@@H+](CC3=CC=CC=C3)C[C@H]2NC(=O)[C@@H]2C[C@H]2C(=O)[O-])C=C1	REAL300004257734	1	55	0.0	-81.15	439.71	10.87	-70.28
COC1=CC=C([C@@H]2C[N@@H+](CC3=CC=CC=C3)C[C@H]2NC(=O)C(OC)C(=O)[O-])C=C1	REAL300004257735	0	55	0.0	-61.58	438.65	10.09	-51.49
COC1=CC=C([C@@H]2C[N@H+](CC3=CC=CC=C3)C[C@H]2NC(=O)C(OC)C(=O)[O-])C=C1	REAL300004257735	1	55	0.0	-61.58	438.65	10.09	-51.49
COC1=CC=C([C@@H]2C[N@H+](CC3=CC=CC=C3)C[C@H]2NC(=O)C(C)C(=O)[O-])C=C1	REAL300004257736	0	54	0.0	-81.02	423.17	11.16	-69.86
COC1=CC=C([C@@H]2C[N@@H+](CC3=CC=CC=C3)C[C@H]2NC(=O)C(C)C(=O)[O-])C=C1	REAL300004257736	1	54	0.0	-81.02	423.17	11.16	-69.86
CC1([NH+]2CCCC2)CCC(NC(=O)C2=CC=C(C(=O)[O-])C=C2)CC1	REAL300004257737	0	50	0.0	-72.73	362.35	9.04	-63.69
CC1([NH+]2CCCC2)CCC(NC(=O)C2=CC=CC(OCC(=O)[O-])=C2)CC1	REAL300004257738	0	54	0.0	-78.24	393.44	9.31	-68.93
CC1([NH+]2CCCC2)CCC(NC(=O)C2=CC=CC(C(=O)[O-])=C2)CC1	REAL300004257739	0	50	0.0	-81.56	362.36	9.04	-72.52
CC1([NH+]2CCCC2)CCC(NC(=O)C2=CC=C(C(=O)[O-])S2)CC1	REAL300004257740	0	47	0.0	-66.98	356.65	8.20	-58.78
CC1([NH+]2CCCC2)CCC(NC(=O)C2=CC=CC(C(=O)[O-])=N2)CC1	REAL300004257741	0	49	0.0	-64.56	360.47	7.32	-57.24
CC(SC1=CC=CC=C1C(=O)NC1CCC(C)([NH+]2CCCC2)CC1)C(=O)[O-]	REAL300004257742	0	57	0.0	-77.91	415.02	10.79	-67.12
CC1([NH+]2CCCC2)CCC(NC(=O)CCC2=CC=C(C(=O)[O-])C=C2)CC1	REAL300004257743	0	56	0.0	-76.24	408.43	10.52	-65.72
CC1([NH+]2CCCC2)CCC(NC(=O)C2=CC=NC(C(=O)[O-])=C2)CC1	REAL300004257744	0	49	0.0	-83.53	358.44	7.27	-76.26
CC1([NH+]2CCCC2)CCC(NC(=O)C=CC2=CC=C(C(=O)[O-])C=C2)CC1	REAL300004257745	0	54	0.0	-75.93	396.88	10.22	-65.71
CC1([NH+]2CCCC2)CCC(NC(=O)C2=CC(C(=O)[O-])=CC([N+](=O)[O-])=C2)CC1	REAL300004257746	0	52	0.0	-71.95	390.52	9.69	-62.26
CC1([NH+]2CCCC2)CCC(NC(=O)C2=CC(C(=O)[O-])=CC([N+](=O)[O-])=C2)CC1	REAL300004257747	0	52	0.0	-71.95	390.52	9.69	-62.26
CC1([NH+]2CCCC2)CCC(NC(=O)C2=CC(C(=O)[O-])=NN2C2=CC=CC=C2)CC1	REAL300004257748	0	57	0.0	-86.13	419.26	10.65	-75.48
CC1([NH+]2CCCC2)CCC(NC(=O)C2=CC=C(C(=O)[O-])O2)CC1	REAL300004257749	0	47	0.0	-63.68	348.80	7.44	-56.24
CC1([NH+]2CCCC2)CCC(NC(=O)CCC2=CC=CC=C2C(=O)[O-])CC1	REAL300004257750	0	56	0.0	-71.72	394.85	10.64	-61.08
CC1=CC(C(=O)NC2CCC(C)([NH+]3CCCC3)CC2)=CC(C)=C1OCC(=O)[O-]	REAL300004257751	0	60	0.0	-74.26	437.46	10.88	-63.38
CC1([NH+]2CCCC2)CCC(NC(=O)CC2=CC=CC(C(=O)[O-])=C2)CC1	REAL300004257752	0	53	0.0	-79.72	387.03	9.70	-70.02
CC1([NH+]2CCCC2)CCC(NC(=O)C2CCCC(C(=O)[O-])C2)CC1	REAL300004257753	0	56	0.0	-79.59	381.95	9.12	-70.47
CC1([NH+]2CCCC2)CCC(NC(=O)C2=CC=C(C(=O)[O-])N=C2)CC1	REAL300004257754	0	49	0.0	-72.90	358.23	7.25	-65.65
CC1([NH+]2CCCC2)CCC(NC(=O)C2=CC=C(C(=O)[O-])C=N2)CC1	REAL300004257755	0	49	0.0	-64.50	359.76	7.31	-57.19
CC(C)(CC(=O)[O-])CC(=O)NC1CCC(C)([NH+]2CCCC2)CC1	REAL300004257756	0	55	0.0	-72.84	367.08	8.88	-63.96
CC1([NH+]2CCCC2)CCC(NC(=O)C2=CC=C(C(=O)[O-])C=C2F)CC1	REAL300004257757	0	50	0.0	-72.61	366.88	9.11	-63.50
CC1([NH+]2CCCC2)CCC(NC(=O)C2=CN=C(C(=O)[O-])C=N2)CC1	REAL300004257758	0	48	0.0	-66.49	355.35	5.44	-61.05
CC1([NH+]2CCCC2)CCC(NC(=O)[C@H]2CC[C@H](C(=O)[O-])CC2)CC1	REAL300004257759	0	56	0.0	-71.69	382.00	9.57	-62.12
CC1([NH+]2CCCC2)CCC(NC(=O)C2CCC(C(=O)[O-])CC2)CC1	REAL300004257760	0	56	0.0	-71.99	388.48	9.28	-62.71
CC1([NH+]2CCCC2)CCC(NC(=O)CC2=CC=C(C(=O)[O-])C=C2)CC1	REAL300004257761	0	53	0.0	-86.57	382.60	10.12	-76.45
CC1([NH+]2CCCC2)CCC(NC(=O)CN2C=C(C(=O)[O-])N=N2)CC1	REAL300004257762	0	49	0.0	-83.28	364.18	5.69	-77.59
CC1=NC(C(=O)NC2CCC(C)([NH+]3CCCC3)CC2)=CC=C1C(=O)[O-]	REAL300004257763	0	52	0.0	-64.48	376.08	7.84	-56.64
CC1([NH+]2CCCC2)CCC(NC(=O)C2=CC=C(C(=O)[O-])C=C2)CC1	REAL300004257764	0	50	0.0	-72.73	362.35	9.04	-63.69
CC1([NH+]2CCCC2)CCC(NC(=O)[C@H]2CC[C@@H](C(=O)[O-])C2)CC1	REAL300004257765	0	53	0.0	-81.29	366.39	9.01	-72.28
CC1([NH+]2CCCC2)CCC(NC(=O)C2=CC=CC(CC(=O)[O-])=C2)CC1	REAL300004257766	0	53	0.0	-75.49	384.55	9.80	-65.69
CC1([NH+]2CCCC2)CCC(NC(=O)C2=C(CC(=O)[O-])OC=C2)CC1	REAL300004257767	0	50	0.0	-75.42	364.79	7.94	-67.48
CC1=COC(CC(=O)[O-])=C1C(=O)NC1CCC(C)([NH+]2CCCC2)CC1	REAL300004257768	0	53	0.0	-61.65	391.66	8.58	-53.07
CC1([NH+]2CCCC2)CCC(NC(=O)C2=CC(C(=O)[O-])=CC=N2)CC1	REAL300004257769	0	49	0.0	-71.05	359.96	7.33	-63.72
CC1([NH+]2CCCC2)CCC(NC(=O)C23CC(C(=O)[O-])(C2)C3)CC1	REAL300004257770	0	51	0.0	-69.94	361.17	8.99	-60.95
CC1([NH+]2CCCC2)CCC(NC(=O)C2(C(=O)[O-])CCC2)CC1	REAL300004257771	0	50	0.0	-49.24	344.74	8.42	-40.82
CC1([NH+]2CCCC2)CCC(NC(=O)CC2CCC(C(=O)[O-])CC2)CC1	REAL300004257772	0	59	0.0	-80.67	402.73	10.38	-70.29
CC1([NH+]2CCCC2)CCC(NC(=O)C23CCC(C(=O)[O-])(CC2)C3)CC1	REAL300004257773	0	57	0.0	-79.26	396.33	9.43	-69.83
CC1([NH+]2CCCC2)CCC(NC(=O)C23CCC(C(=O)[O-])(CC2)CC3)CC1	REAL300004257774	0	60	0.0	-73.92	405.92	9.93	-63.99
CC(C)(CC(=O)[O-])CC(=O)NC1CCC(C)([NH+]2CCCC2)CC1	REAL300004257775	0	55	0.0	-72.84	367.08	8.88	-63.96
CC(CC(=O)[O-])CC(=O)NC1CCC(C)([NH+]2CCCC2)CC1	REAL300004257776	0	52	0.0	-75.68	357.33	8.50	-67.18
CC1([NH+]2CCCC2)CCC(NC(=O)C2=CC=NC3=C(C(=O)[O-])C=NN32)CC1	REAL300004257777	0	52	0.0	-76.51	384.22	8.34	-68.17
CC1([NH+]2CCCC2)CCC(NC(=O)C2=C(CC(=O)[O-])C3=CC=CC=C3N2)CC1	REAL300004257778	0	57	0.0	-80.48	414.51	9.75	-70.73
CC1([NH+]2CCCC2)CCC(NC(=O)C2=NOC(C(=O)[O-])=C2)CC1	REAL300004257779	0	46	0.0	-62.65	343.23	6.61	-56.04
CC1([NH+]2CCCC2)CCC(NC(=O)C2(C(=O)[O-])CCCC2)CC1	REAL300004257780	0	53	0.0	-51.26	359.73	9.05	-42.21
CC1([NH+]2CCCC2)CCC(NC(=O)CC2CCCC3=CC=C(C(=O)[O-])C=C32)CC1	REAL300004257781	0	63	0.0	-72.64	441.23	11.92	-60.72
CC1=C(C(=O)NC2CCC(C)([NH+]3CCCC3)CC2)C=C(C(=O)[O-])O1	REAL300004257782	0	50	0.0	-67.65	364.76	8.11	-59.54
CC1=C(C(=O)[O-])OC(C(=O)NC2CCC(C)([NH+]3CCCC3)CC2)=C1	REAL300004257783	0	50	0.0	-64.20	366.71	8.01	-56.19
CC1([NH+]2CCCC2)CCC(NC(=O)CN2C=C(C(=O)[O-])C=N2)CC1	REAL300004257784	0	50	0.0	-79.74	369.11	7.18	-72.56
CC1([NH+]2CCCC2)CCC(NC(=O)C2=CC=C(C=CC(=O)[O-])O2)CC1	REAL300004257785	0	51	0.0	-66.77	381.91	8.62	-58.15
CC1([NH+]2CCCC2)CCC(NC(=O)C2(C(=O)[O-])CC3(CCC3)C2)CC1	REAL300004257786	0	57	0.0	-48.07	387.94	10.10	-37.97
CC1([NH+]2CCCC2)CCC(NC(=O)C2=CC=C(OCC(=O)[O-])C=C2)CC1	REAL300004257787	0	54	0.0	-72.10	393.36	9.34	-62.76
CC1([NH+]2CCCC2)CCC(NC(=O)C2CC(C(=O)[O-])=NN2C2=CC=CC=C2)CC1	REAL300004257788	0	59	0.0	-84.57	426.06	10.00	-74.57
CC1([NH+]2CCCC2)CCC(NC(=O)CCSCC(=O)[O-])CC1	REAL300004257789	0	50	0.0	-70.46	367.76	8.63	-61.83
CC1([NH+]2CCCC2)CCC(NC(=O)C2=CC=C(C(=O)[O-])C=N2)CC1	REAL300004257790	0	49	0.0	-64.50	359.76	7.31	-57.19
CN1N=C(C(=O)[O-])C=C1C(=O)NC1CCC(C)([NH+]2CCCC2)CC1	REAL300004257791	0	50	0.0	-66.70	359.23	7.04	-59.66
C[C@@H]1C[C@H](C(=O)NC2CCC(C)([NH+]3CCCC3)CC2)O[C@H]1C(=O)[O-]	REAL300004257792	0	54	0.0	-78.20	384.00	8.47	-69.73
CC(C)(CCC(=O)[O-])C(=O)NC1CCC(C)([NH+]2CCCC2)CC1	REAL300004257793	0	55	0.0	-75.91	380.32	8.59	-67.32
CC1([NH+]2CCCC2)CCC(NC(=O)C2=CC=C(CC(=O)[O-])C=C2)CC1	REAL300004257794	0	53	0.0	-69.95	384.54	9.81	-60.14
CC1([NH+]2CCCC2)CCC(NC(=O)C2=CC=C(C=CC(=O)[O-])C=C2)CC1	REAL300004257795	0	54	0.0	-73.80	394.43	10.33	-63.47
CC1([NH+]2CCCC2)CCC(NC(=O)C=CC2=CC(C(=O)[O-])=CO2)CC1	REAL300004257796	0	51	0.0	-73.98	377.00	8.90	-65.08
CC1([NH+]2CCCC2)CCC(NC(=O)C2=CC=CC=C2CCC(=O)[O-])CC1	REAL300004257797	0	56	0.0	-76.92	396.87	10.55	-66.37
CC1([NH+]2CCCC2)CCC(NC(=O)COCC2=C(C(=O)[O-])N=CO2)CC1	REAL300004257798	0	53	0.0	-81.62	395.13	4.76	-76.86
CC1([NH+]2CCCC2)CCC(NC(=O)C=CC2=CC=C(C(=O)[O-])O2)CC1	REAL300004257799	0	51	0.0	-66.78	378.53	9.26	-57.52
CC1([NH+]2CCCC2)CCC(NC(=O)[C@H]2CC[C@@H](C(=O)[O-])C2)CC1	REAL300004257800	0	53	0.0	-81.29	366.39	9.01	-72.28
CC1=CC=C(C(=O)NC2CCC(C)([NH+]3CCCC3)CC2)C=C1C(=O)[O-]	REAL300004257801	0	53	0.0	-80.93	378.34	9.58	-71.35
CC1([NH+]2CCCC2)CCC(NC(=O)C2=CN=CC(C(=O)[O-])=C2)CC1	REAL300004257802	0	49	0.0	-73.77	357.52	7.24	-66.53
CC1=NC=C(C(=O)[O-])C=C1C(=O)NC1CCC(C)([NH+]2CCCC2)CC1	REAL300004257803	0	52	0.0	-62.24	373.80	7.92	-54.32
CC1([NH+]2CCCC2)CCC(NC(=O)CN2C=CC(C(=O)[O-])=N2)CC1	REAL300004257804	0	50	0.0	-90.03	368.43	7.19	-82.84
CC1([NH+]2CCCC2)CCC(NC(=O)CCCN2C=CC(C(=O)[O-])=N2)CC1	REAL300004257805	0	56	0.0	-89.87	412.04	8.57	-81.30
CC1([NH+]2CCCC2)CCC(NC(=O)[C@H]2CC[C@H]2C(=O)[O-])CC1	REAL300004257806	0	50	0.0	-65.84	349.03	8.11	-57.73
CC1([NH+]2CCCC2)CCC(NC(=O)[C@H]2CC[C@@H](CCC(=O)[O-])O2)CC1	REAL300004257807	0	57	0.0	-78.89	406.19	8.98	-69.91
CC1([NH+]2CCCC2)CCC(NC(=O)CC[C@@H]2C[C@H](C(=O)[O-])CO2)CC1	REAL300004257808	0	57	0.0	-72.14	405.16	7.82	-64.32
CC1([NH+]2CCCC2)CCC(NC(=O)[C@H]2CC[C@H]2C(=O)[O-])CC1	REAL300004257809	0	50	0.0	-65.84	349.03	8.11	-57.73
CC1=C(C(=O)NC2CCC(C)([NH+]3CCCC3)CC2)OC(C(=O)[O-])=C1	REAL300004257810	0	50	0.0	-64.14	366.60	8.11	-56.03
CC1([NH+]2CCCC2)CCC(NC(=O)[C@@H]2C3C=CC(CC3)[C@@H]2C(=O)[O-])CC1	REAL300004257811	0	58	0.0	-55.81	385.34	10.32	-45.49
CC(C)C(C(=O)[O-])C(=O)NC1CCC(C)([NH+]2CCCC2)CC1	REAL300004257812	0	52	0.0	-52.17	358.79	8.44	-43.73
CC1([NH+]2CCCC2)CCC(NC(=O)[C@H]2CCCC[C@H]2C(=O)[O-])CC1	REAL300004257813	0	56	0.0	-73.87	375.72	9.79	-64.08
CC1([NH+]2CCCC2)CCC(NC(=O)C[N@H+]2CCCC(C(=O)[O-])C2)CC1	REAL300004257814	1	58	0.0	-70.01	401.54	7.07	-62.94
CC1([NH+]2CCCC2)CCC(NC(=O)CN2CCCC(C(=O)[O-])C2)CC1	REAL300004257814	1	58	0.0	-70.01	401.54	7.07	-62.94
CC1([NH+]2CCCC2)CCC(NC(=O)C2(C(=O)[O-])CC2C2=CC=CC=C2)CC1	REAL300004257815	0	57	0.0	-50.37	397.85	11.26	-39.11
CC1([NH+]2CCCC2)CCC(NC(=O)C2=C(CC(=O)[O-])C3=CC=CC=C3N2)CC1	REAL300004257816	0	57	0.0	-80.48	414.51	9.75	-70.73
CC1([NH+]2CCCC2)CCC(NC(=O)CN2C=C(C(=O)[O-])C3=CC=CC=C32)CC1	REAL300004257817	0	57	0.0	-90.20	420.37	11.16	-79.04
CC1([NH+]2CCCC2)CCC(NC(=O)C2CC3(CC3C(=O)[O-])C2)CC1	REAL300004257818	0	54	0.0	-78.46	385.14	9.40	-69.06
CC1([NH+]2CCCC2)CCC(NC(=O)[C@H]2C[C@@H](C(=O)[O-])C2)CC1	REAL300004257819	0	50	0.0	-74.18	354.12	8.02	-66.16
CC(C)[C@@]1(C(=O)[O-])C[C@@H]1C(=O)NC1CCC(C)([NH+]2CCCC2)CC1	REAL300004257820	0	56	0.0	-79.32	390.40	10.06	-69.26
CC1=CC=C(C(=O)[O-])C=C1C(=O)NC1CCC(C)([NH+]2CCCC2)CC1	REAL300004257821	0	53	0.0	-64.60	378.38	9.73	-54.87
CC1(C(=O)[O-])CC(C(=O)NC2CCC(C)([NH+]3CCCC3)CC2)C1	REAL300004257822	0	53	0.0	-62.57	367.09	8.85	-53.72
CC1([NH+]2CCCC2)CCC(NC(=O)C2=C(C(=O)[O-])SC=C2)CC1	REAL300004257823	0	47	0.0	-76.33	352.73	8.82	-67.51
CC1([NH+]2CCCC2)CCC(NC(=O)C2=CC(C(=O)[O-])=NN2)CC1	REAL300004257824	0	47	0.0	-76.66	346.22	5.46	-71.20
CC1=C(C(=O)[O-])C=NC=C1C(=O)NC1CCC(C)([NH+]2CCCC2)CC1	REAL300004257825	0	52	0.0	-71.66	367.92	7.80	-63.86
CCCC(C(=O)[O-])C(=O)NC1CCC(C)([NH+]2CCCC2)CC1	REAL300004257826	0	52	0.0	-52.56	364.21	8.65	-43.91
CC1=CC(C(=O)[O-])=CC=C1C(=O)NC1CCC(C)([NH+]2CCCC2)CC1	REAL300004257827	0	53	0.0	-72.74	378.27	9.70	-63.04
CC1([NH+]2CCCC2)CCC(NC(=O)C2=CC=C(C(=O)[O-])C=C2Cl)CC1	REAL300004257828	0	50	0.0	-71.20	374.84	9.55	-61.65
CC1([NH+]2CCCC2)CCC(NC(=O)C2CC3(CC(C(=O)[O-])C3)C2)CC1	REAL300004257829	0	57	0.0	-76.19	398.89	10.30	-65.89
COC1=CC(C(=O)[O-])=NC(C(=O)NC2CCC(C)([NH+]3CCCC3)CC2)=C1	REAL300004257830	0	53	0.0	-62.33	390.21	6.64	-55.69
CN1C(C(=O)[O-])=CC=C1C(=O)NC1CCC(C)([NH+]2CCCC2)CC1	REAL300004257831	0	51	0.0	-72.85	364.88	8.26	-64.59
CC1([NH+]2CCCC2)CCC(NC(=O)C2(C(=O)[O-])CC=CC2)CC1	REAL300004257832	0	51	0.0	-60.93	358.83	8.57	-52.36
CC1([NH+]2CCCC2)CCC(NC(=O)C2=CC=C(CCC(=O)[O-])C=C2)CC1	REAL300004257833	0	56	0.0	-71.45	405.94	10.62	-60.83
CC1=NNC(C(=O)NC2CCC(C)([NH+]3CCCC3)CC2)=C1C(=O)[O-]	REAL300004257834	0	50	0.0	-75.51	357.89	6.86	-68.65
CC1([NH+]2CCCC2)CCC(NC(=O)CC2(CC(=O)[O-])CC2)CC1	REAL300004257835	0	53	0.0	-67.46	376.29	8.78	-58.68
CC1([NH+]2CCCC2)CCC(NC(=O)C2CC3(C2)C(C(=O)[O-])C3(F)F)CC1	REAL300004257836	0	54	0.0	-71.35	392.00	9.95	-61.40
CC1([NH+]2CCCC2)CCC(NC(=O)C2=CSC(C(=O)[O-])=N2)CC1	REAL300004257837	0	46	0.0	-61.59	352.03	6.18	-55.41
C[C@]1(C(=O)NC2CCC(C)([NH+]3CCCC3)CC2)C[C@H]1C(=O)[O-]	REAL300004257838	0	50	0.0	-75.58	356.85	7.91	-67.67
CC1=C(C(=O)NC2CCC(C)([NH+]3CCCC3)CC2)C=C(C(=O)[O-])S1	REAL300004257839	0	50	0.0	-65.03	372.79	8.90	-56.13
CC1([NH+]2CCCC2)CCC(NC(=O)C2=CC3=C(SC(C(=O)[O-])=C3)S2)CC1	REAL300004257840	0	50	0.0	-72.96	392.17	9.62	-63.34
COC1=CC(C(=O)[O-])=C(Cl)C(C(=O)NC2CCC(C)([NH+]3CCCC3)CC2)=C1	REAL300004257841	0	54	0.0	-74.78	400.07	8.73	-66.05
CC1=C(C(=O)[O-])C=CC(F)=C1C(=O)NC1CCC(C)([NH+]2CCCC2)CC1	REAL300004257842	0	53	0.0	-65.45	386.35	9.33	-56.12
CC1([NH+]2CCCC2)CCC(NC(=O)C2=CC3=C(C(=O)[O-])C=CC=C3S2)CC1	REAL300004257843	0	53	0.0	-80.90	397.53	10.30	-70.60
CC1([NH+]2CCCC2)CCC(NC(=O)CCC2=CC=CN=C2C(=O)[O-])CC1	REAL300004257844	0	55	0.0	-75.98	396.09	8.48	-67.50
CC1([NH+]2CCCC2)CCC(NC(=O)C23CC(C(=O)[O-])(C2)CO3)CC1	REAL300004257845	0	52	0.0	-66.12	368.24	7.00	-59.12
CC1([NH+]2CCCC2)CCC(NC(=O)/C=C/C2=CC=C(C(=O)[O-])C=C2)CC1	REAL300004257846	0	54	0.0	-75.91	396.88	10.23	-65.68
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CC[C@@H]1[C@@H](C(=O)N2CCCCC3=CC(C(=O)[O-])=CC=C32)CC[N@@H+]1C	REAL300004260617	0	50	0.0	-62.82	360.43	10.44	-52.38
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CC(C[NH+]1CCOCC1)C(=O)N1CCCCC2=CC(C(=O)[O-])=CC=C21	REAL300004260634	1	51	0.0	-64.02	374.35	9.37	-54.65
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CC[N@@H+]1CCOC(C(=O)N2CCCCC3=CC(C(=O)[O-])=CC=C32)C1	REAL300004260662	1	48	0.0	-82.31	349.07	9.72	-72.59
CC[N@H+]1CCOC(C(=O)N2CCCCC3=CC(C(=O)[O-])=CC=C32)C1	REAL300004260662	1	48	0.0	-80.51	349.24	9.72	-70.79
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O=C([O-])C1=CC=C2C(=C1)CCCCN2C(=O)C1CCC2CCCC[N@@H+]21	REAL300004260708	0	51	0.0	-78.66	366.68	11.47	-67.19
O=C([O-])C1=CC=C2C(=C1)CCCCN2C(=O)C1CCC2CCCC[N@H+]21	REAL300004260708	1	51	0.0	-55.31	369.91	11.64	-43.67
CC[NH+](CC)CC(=O)N1CCCCC2=CC(C(=O)[O-])=CC=C21	REAL300004260728	0	46	0.0	-59.25	344.61	10.38	-48.87
CCC(C(=O)N1CCCCC2=CC(C(=O)[O-])=CC=C21)[NH+](C)C	REAL300004260795	0	46	0.0	-60.89	332.88	9.75	-51.14
CC1CCC(C)[NH+]1CC(=O)N1CCCCC2=CC(C(=O)[O-])=CC=C21	REAL300004260838	0	50	0.0	-57.19	365.16	11.07	-46.12
C[NH+](C)CC1=CC=CC(C(=O)N2CCCCC3=CC(C(=O)[O-])=CC=C32)=C1	REAL300004260839	0	50	0.0	-70.29	383.22	12.00	-58.29
O=C([O-])C1=CC=C2C(=C1)CCCCN2C(=O)C1CCC[N@H+](CC2=CC=CC=C2)C1	REAL300004260840	0	57	0.0	-87.52	420.14	14.12	-73.40
O=C([O-])C1=CC=C2C(=C1)CCCCN2C(=O)C1CCC[N@@H+](CC2=CC=CC=C2)C1	REAL300004260840	1	57	0.0	-63.49	414.75	13.89	-49.60
C#CC[NH+]1CCC(C(=O)N2CCCCC3=CC(C(=O)[O-])=CC=C32)CC1	REAL300004260891	0	49	0.0	-64.34	372.45	11.46	-52.88
CC(C)[N@H+](C)CC(=O)N1CCCCC2=CC(C(=O)[O-])=CC=C21	REAL300004260893	0	46	0.0	-59.16	342.73	10.23	-48.93
CC(C)[N@@H+](C)CC(=O)N1CCCCC2=CC(C(=O)[O-])=CC=C21	REAL300004260893	1	46	0.0	-59.21	342.85	10.25	-48.96
CC(C)C1=[NH+]C=CN1CCC(=O)N1CCCCC2=CC(C(=O)[O-])=CC=C21	REAL300004260898	1	51	0.0	-57.18	393.82	12.24	-44.94
CC[N@H+](CC(=O)N1CCCCC2=CC(C(=O)[O-])=CC=C21)C1CC1	REAL300004260905	0	47	0.0	-57.74	357.27	11.09	-46.65
CC[N@@H+](CC(=O)N1CCCCC2=CC(C(=O)[O-])=CC=C21)C1CC1	REAL300004260905	1	47	0.0	-57.81	353.63	10.82	-46.99
CC(C(=O)N1CCCCC2=CC(C(=O)[O-])=CC=C21)[NH+]1CCCCCC1	REAL300004260930	0	53	0.0	-57.95	377.03	11.43	-46.52
C[N@@H+]1CCC[C@H]1C(=O)N1CCCCC2=CC(C(=O)[O-])=CC=C21	REAL300004260933	0	44	0.0	-59.69	330.65	9.79	-49.90
C[N@H+]1CCC[C@H]1C(=O)N1CCCCC2=CC(C(=O)[O-])=CC=C21	REAL300004260933	1	44	0.0	-58.91	327.47	9.54	-49.37
CC[NH+](CC)CC1=CC=C(C(=O)N2CCCCC3=CC(C(=O)[O-])=CC=C32)O1	REAL300004261003	0	53	0.0	-52.81	405.84	12.28	-40.53
O=C([O-])C1=CC=C2C(=C1)CCCCN2C(=O)CCCC[NH+]1CCCC1	REAL300004261004	0	53	0.0	-64.12	399.61	12.39	-51.73
CC1=CC=C(N2CCC(C(=O)N3CCCCC4=CC(C(=O)[O-])=CC=C43)CC2)[NH+]=C1	REAL300004261006	1	56	0.0	-57.77	417.17	11.73	-46.04
C[N@H+](CC(=O)N1CCCCC2=CC(C(=O)[O-])=CC=C21)CC1=CC=CC=C1	REAL300004261007	1	50	0.0	-62.93	384.97	12.63	-50.30
C[N@@H+](CC(=O)N1CCCCC2=CC(C(=O)[O-])=CC=C21)CC1=CC=CC=C1	REAL300004261007	1	50	0.0	-63.12	385.03	12.63	-50.49
C[NH+](C)CC1=CC(C(=O)N2CCCCC3=CC(C(=O)[O-])=CC=C32)=NO1	REAL300004261054	1	46	0.0	-73.99	363.69	10.31	-63.68
CC1C[N@H+](CC2=CC=CC=C2)CC1C(=O)N1CCCCC2=CC(C(=O)[O-])=CC=C21	REAL300004261058	0	57	0.0	-64.96	425.44	13.83	-51.13
CC1C[N@@H+](CC2=CC=CC=C2)CC1C(=O)N1CCCCC2=CC(C(=O)[O-])=CC=C21	REAL300004261058	1	57	0.0	-65.10	425.89	13.85	-51.25
CC(C)[N@@H+]1CCCC1C(=O)N1CCCCC2=CC(C(=O)[O-])=CC=C21	REAL300004261071	0	50	0.0	-57.31	354.58	10.84	-46.47
CC(C)[N@H+]1CCCC1C(=O)N1CCCCC2=CC(C(=O)[O-])=CC=C21	REAL300004261071	1	50	0.0	-76.80	367.07	10.97	-65.83
C[NH+]1CCC(OCC(=O)N2CCCCC3=CC(C(=O)[O-])=CC=C32)CC1	REAL300004261088	0	51	0.0	-67.42	388.38	11.20	-56.22
O=C([O-])C1=CC=C2C(=C1)CCCCN2C(=O)C1=CC=C(C[NH+]2CCCCC2)O1	REAL300004261093	0	54	0.0	-54.53	410.62	12.71	-41.82
CCC[N@@H+]1CCCC(C(=O)N2CCCCC3=CC(C(=O)[O-])=CC=C32)C1	REAL300004261237	0	53	0.0	-81.46	383.87	11.96	-69.50
CCC[N@H+]1CCCC(C(=O)N2CCCCC3=CC(C(=O)[O-])=CC=C32)C1	REAL300004261237	1	53	0.0	-61.40	377.51	11.71	-49.69
O=C([O-])C1=CC=C2C(=C1)CCCCN2C(=O)C[NH+]1CCC(CO)CC1	REAL300004261262	1	51	0.0	-61.94	381.89	8.22	-53.72
CC(C)[N@@H+]1CCCC(C(=O)N2CCCCC3=CC(C(=O)[O-])=CC=C32)C1	REAL300004261430	0	53	0.0	-59.77	372.34	11.47	-48.30
CC(C)[N@H+]1CCCC(C(=O)N2CCCCC3=CC(C(=O)[O-])=CC=C32)C1	REAL300004261430	1	53	0.0	-60.42	381.82	11.41	-49.01
C[N@@H+]1CC(C(=O)N2CCCCC3=CC(C(=O)[O-])=CC=C32)C(C(F)(F)F)C1	REAL300004261431	0	47	0.0	-85.94	369.38	10.66	-75.28
C[N@H+]1CC(C(=O)N2CCCCC3=CC(C(=O)[O-])=CC=C32)C(C(F)(F)F)C1	REAL300004261431	1	47	0.0	-91.85	357.81	10.47	-81.38
CC1=C(C)[NH+]=C(CCC(=O)N2CCCCC3=CC(C(=O)[O-])=CC=C32)N1	REAL300004261453	1	48	0.0	-57.62	378.66	10.38	-47.24
C[NH+](C)CCC1=CC=CC(C(=O)N2CCCCC3=CC(C(=O)[O-])=CC=C32)=C1	REAL300004261831	0	53	0.0	-72.27	405.71	12.83	-59.44
C[NH+](C)CCOC1=CC=C(C(=O)N2CCCCC3=CC(C(=O)[O-])=CC=C32)C=C1	REAL300004261837	0	54	0.0	-68.48	413.66	11.82	-56.66
C[NH+](C)[C@H]1C[C@H](C(=O)N2CCCCC3=CC(C(=O)[O-])=CC=C32)C1	REAL300004261952	0	47	0.0	-64.15	356.34	10.72	-53.43
C[NH+](C)[C@H]1CC[C@@H](C(=O)N2CCCCC3=CC(C(=O)[O-])=CC=C32)CC1	REAL300004261956	0	53	0.0	-72.33	378.69	11.81	-60.52
CC1=[NH+]C=C2C=CC(C(=O)N3CCCCC4=CC(C(=O)[O-])=CC=C43)=CN21	REAL300004261960	0	45	0.0	-56.77	364.55	12.18	-44.59
CC(C)C[N@@H+]1CCCC(C(=O)N2CCCCC3=CC(C(=O)[O-])=CC=C32)C1	REAL300004262008	0	56	0.0	-83.25	406.43	12.59	-70.66
CC(C)C[N@H+]1CCCC(C(=O)N2CCCCC3=CC(C(=O)[O-])=CC=C32)C1	REAL300004262008	1	56	0.0	-81.87	401.67	12.42	-69.45
CC[N@@H+]1CCCC(C(=O)N2CCCCC3=CC(C(=O)[O-])=CC=C32)C1	REAL300004262009	0	50	0.0	-83.29	367.39	11.16	-72.13
CC[N@H+]1CCCC(C(=O)N2CCCCC3=CC(C(=O)[O-])=CC=C32)C1	REAL300004262009	1	50	0.0	-81.64	361.73	11.18	-70.46
C[N@@H+]1CCCC(C(=O)N2CCCCC3=CC(C(=O)[O-])=CC=C32)C1	REAL300004262014	0	47	0.0	-62.30	338.10	10.30	-52.00
C[N@H+]1CCCC(C(=O)N2CCCCC3=CC(C(=O)[O-])=CC=C32)C1	REAL300004262014	1	47	0.0	-62.26	338.28	10.32	-51.94
C[NH+](C)CC1=CC=C(C(=O)N2CCCCC3=CC(C(=O)[O-])=CC=C32)O1	REAL300004262016	1	47	0.0	-55.20	368.94	10.82	-44.38
O=C([O-])C1=CC=C2C(=C1)CCCCN2C(=O)C12CC(C1)C[N@@H+]2C1CC1	REAL300004262024	1	49	0.0	-53.54	363.77	11.29	-42.25
O=C([O-])C1=CC=C2C(=C1)CCCCN2C(=O)C12CC(C1)C[N@H+]2C1CC1	REAL300004262024	1	49	0.0	-53.88	358.40	11.17	-42.71
CC(CN1C=NC2=CC=CC=C21)(NC(=O)C1CC[NH+](C2CC2)CC1)C(=O)[O-]	REAL300004263375	0	53	0.0	-76.32	396.20	10.78	-65.54
CC1=[NH+]C=C2CCC(C(=O)NC(C)(CN3C=NC4=CC=CC=C43)C(=O)[O-])CN21	REAL300004263398	1	51	0.0	-66.78	389.98	10.44	-56.34
C[NH+](C)CC(=O)NC(C)(CN1C=NC2=CC=CC=C21)C(=O)[O-]	REAL300004263447	0	42	0.0	-64.27	322.45	7.81	-56.46
CC(C(=O)NC(C)(CN1C=NC2=CC=CC=C21)C(=O)[O-])N1CC[NH+](C)CC1	REAL300004263448	1	54	0.0	-73.05	395.62	7.47	-65.58
C[N@@H+]1CCCC[C@H]1C(=O)NC(C)(CN1C=NC2=CC=CC=C21)C(=O)[O-]	REAL300004263475	0	49	0.0	-56.78	363.64	9.43	-47.35
C[N@H+]1CCCC[C@H]1C(=O)NC(C)(CN1C=NC2=CC=CC=C21)C(=O)[O-]	REAL300004263475	1	49	0.0	-60.38	355.16	9.10	-51.28
C[NH+]1CCC(C(=O)NC(C)(CN2C=NC3=CC=CC=C32)C(=O)[O-])CC1	REAL300004263513	0	49	0.0	-79.55	367.05	9.55	-70.00
CC(CN1C=NC2=CC=CC=C21)(NC(=O)C1=CN2C=[NH+]C=C2C=C1)C(=O)[O-]	REAL300004263540	0	44	0.0	-74.06	352.60	11.41	-62.65
C[NH+](C)CC1(C(=O)NC(C)(CN2C=NC3=CC=CC=C32)C(=O)[O-])CCCCC1	REAL300004263562	0	58	0.0	-79.45	399.44	10.89	-68.56
C[N@H+](CCC(=O)NC(C)(CN1C=NC2=CC=CC=C21)C(=O)[O-])C1CCCCC1	REAL300004263566	0	58	0.0	-69.83	420.88	11.48	-58.35
C[N@@H+](CCC(=O)NC(C)(CN1C=NC2=CC=CC=C21)C(=O)[O-])C1CCCCC1	REAL300004263566	1	58	0.0	-70.59	420.86	11.48	-59.11
C[N@@H+]1CCCC1C(=O)NC(C)(CN1C=NC2=CC=CC=C21)C(=O)[O-]	REAL300004263578	0	46	0.0	-62.76	348.76	8.68	-54.08
C[N@H+]1CCCC1C(=O)NC(C)(CN1C=NC2=CC=CC=C21)C(=O)[O-]	REAL300004263578	1	46	0.0	-63.38	348.75	8.94	-54.44
C[NH+]1CCC(C(=O)NC(C)(CN2C=NC3=CC=CC=C32)C(=O)[O-])CC1	REAL300004263619	0	49	0.0	-79.55	367.05	9.55	-70.00
CC1=[NH+]C=CN1CCCC(=O)NC(C)(CN1C=NC2=CC=CC=C21)C(=O)[O-]	REAL300004263653	1	50	0.0	-71.40	393.42	10.79	-60.61
CC(CN1C=NC2=CC=CC=C21)(NC(=O)CCCC[NH+]1CCOCC1)C(=O)[O-]	REAL300004263654	1	56	0.0	-77.87	420.72	9.47	-68.40
C[C@@H](C(=O)NC(C)(CN1C=NC2=CC=CC=C21)C(=O)[O-])[NH+](C)C	REAL300004263658	0	45	0.0	-60.05	339.71	8.23	-51.82
C[N@@H+]1CCC[C@@H]1C(=O)NC(C)(CN1C=NC2=CC=CC=C21)C(=O)[O-]	REAL300004263659	0	46	0.0	-58.77	338.20	8.05	-50.72
C[N@H+]1CCC[C@@H]1C(=O)NC(C)(CN1C=NC2=CC=CC=C21)C(=O)[O-]	REAL300004263659	1	46	0.0	-63.41	348.72	8.94	-54.47
C[C@H](C(=O)NC(C)(CN1C=NC2=CC=CC=C21)C(=O)[O-])[NH+](C)C	REAL300004263662	0	45	0.0	-65.66	340.64	8.28	-57.38
CCC(C(=O)NC(C)(CN1C=NC2=CC=CC=C21)C(=O)[O-])[NH+](CC)CC	REAL300004263715	0	54	0.0	-58.48	388.60	10.01	-48.47
CC(C(=O)NC(C)(CN1C=NC2=CC=CC=C21)C(=O)[O-])[N@H+](C)CC1=CC=CC=C1	REAL300004263717	0	55	0.0	-67.84	417.33	11.65	-56.19
CC(C(=O)NC(C)(CN1C=NC2=CC=CC=C21)C(=O)[O-])[N@@H+](C)CC1=CC=CC=C1	REAL300004263717	1	55	0.0	-62.30	415.69	11.61	-50.69
C[NH+](C)CC1=CC=C(C(=O)NC(C)(CN2C=NC3=CC=CC=C32)C(=O)[O-])C=N1	REAL300004263730	0	51	0.0	-83.21	396.41	9.54	-73.67
CCC[NH+](CCC)CCCC(=O)NC(C)(CN1C=NC2=CC=CC=C21)C(=O)[O-]	REAL300004263732	0	60	0.0	-71.86	440.53	11.80	-60.06
CC(C)C1=[NH+]C=CN1CC(=O)NC(C)(CN1C=NC2=CC=CC=C21)C(=O)[O-]	REAL300004263741	1	50	0.0	-61.69	391.70	10.51	-51.18
C[NH+](C)CC1(C(=O)NC(C)(CN2C=NC3=CC=CC=C32)C(=O)[O-])CC1	REAL300004263752	0	49	0.0	-78.60	373.91	9.70	-68.90
C[NH+](C)CCCCC(=O)NC(C)(CN1C=NC2=CC=CC=C21)C(=O)[O-]	REAL300004263756	0	51	0.0	-77.19	387.81	10.03	-67.16
CC(CN1C=NC2=CC=CC=C21)(NC(=O)C1=NOC(C[NH+]2CCCC2)=C1)C(=O)[O-]	REAL300004263775	1	52	0.0	-79.43	405.75	9.84	-69.59
C[NH+](C)CCC1=CC=C(C(=O)NC(C)(CN2C=NC3=CC=CC=C32)C(=O)[O-])C=C1	REAL300004263776	0	55	0.0	-89.92	422.97	12.06	-77.86
CNC1=[NH+]C(C)=CC=C1C(=O)NC(C)(CN1C=NC2=CC=CC=C21)C(=O)[O-]	REAL300004263780	1	48	0.0	-62.77	371.78	8.88	-53.89
CCC[N@H+](C)CC(=O)NC(C)(CN1C=NC2=CC=CC=C21)C(=O)[O-]	REAL300004263784	0	48	0.0	-63.17	361.69	9.24	-53.93
CCC[N@@H+](C)CC(=O)NC(C)(CN1C=NC2=CC=CC=C21)C(=O)[O-]	REAL300004263784	1	48	0.0	-64.11	361.58	9.04	-55.07
C[N@H+](CC(=O)NC(C)(CN1C=NC2=CC=CC=C21)C(=O)[O-])C1CCC1	REAL300004263797	0	49	0.0	-61.21	368.56	9.80	-51.41
C[N@@H+](CC(=O)NC(C)(CN1C=NC2=CC=CC=C21)C(=O)[O-])C1CCC1	REAL300004263797	1	49	0.0	-60.46	368.70	9.81	-50.65
C[N@H+](CC(=O)NC(C)(CN1C=NC2=CC=CC=C21)C(=O)[O-])CC(C)(C)C	REAL300004263813	0	54	0.0	-63.18	391.97	10.13	-53.05
C[N@@H+](CC(=O)NC(C)(CN1C=NC2=CC=CC=C21)C(=O)[O-])CC(C)(C)C	REAL300004263813	1	54	0.0	-64.12	392.48	10.20	-53.92
C[N@H+](CCC1=CC=CC=C1)CC(=O)NC(C)(CN1C=NC2=CC=CC=C21)C(=O)[O-]	REAL300004263815	0	55	0.0	-65.21	421.59	12.26	-52.95
C[N@@H+](CCC1=CC=CC=C1)CC(=O)NC(C)(CN1C=NC2=CC=CC=C21)C(=O)[O-]	REAL300004263815	1	55	0.0	-66.29	421.48	12.07	-54.22
CC[C@@H](C(=O)NC(C)(CN1C=NC2=CC=CC=C21)C(=O)[O-])[NH+](C)C	REAL300004263817	0	48	0.0	-60.08	356.72	9.41	-50.67
C[N@@H+]1CCCC(O)(CC(=O)NC(C)(CN2C=NC3=CC=CC=C32)C(=O)[O-])C1	REAL300004263819	0	53	0.0	-70.30	389.77	7.86	-62.44
C[N@H+]1CCCC(O)(CC(=O)NC(C)(CN2C=NC3=CC=CC=C32)C(=O)[O-])C1	REAL300004263819	1	53	0.0	-70.76	380.05	7.70	-63.06
CCCCCC[N@H+](C)CC(=O)NC(C)(CN1C=NC2=CC=CC=C21)C(=O)[O-]	REAL300004263830	0	57	0.0	-64.03	426.18	11.58	-52.45
CCCCCC[N@@H+](C)CC(=O)NC(C)(CN1C=NC2=CC=CC=C21)C(=O)[O-]	REAL300004263830	1	57	0.0	-63.88	426.19	11.58	-52.30
CC(CN1C=NC2=CC=CC=C21)(NC(=O)C1=CC2=C[NH+]=CN2C=C1)C(=O)[O-]	REAL300004263845	1	44	0.0	-81.95	352.88	11.43	-70.52
C[N@H+](CC(=O)NC(C)(CN1C=NC2=CC=CC=C21)C(=O)[O-])C1CCSC1	REAL300004263853	0	50	0.0	-66.65	381.81	10.06	-56.59
C[N@@H+](CC(=O)NC(C)(CN1C=NC2=CC=CC=C21)C(=O)[O-])C1CCSC1	REAL300004263853	1	50	0.0	-66.43	381.80	10.04	-56.39
CC(CN1C=NC2=CC=CC=C21)(NC(=O)C1CCCC2CCC[N@@H+]21)C(=O)[O-]	REAL300004263867	0	53	0.0	-61.35	378.96	10.27	-51.08
CC(CN1C=NC2=CC=CC=C21)(NC(=O)C1CCCC2CCC[N@H+]21)C(=O)[O-]	REAL300004263867	1	53	0.0	-58.89	386.87	10.48	-48.41
C[NH+](C)CCN1C=C(C(=O)NC(C)(CN2C=NC3=CC=CC=C32)C(=O)[O-])C=N1	REAL300004263868	0	52	0.0	-83.16	406.66	9.23	-73.93
C[NH+](C)CCN1C=CC(C(=O)NC(C)(CN2C=NC3=CC=CC=C32)C(=O)[O-])=N1	REAL300004263894	0	52	0.0	-92.71	407.13	9.43	-83.28
C[NH+](C)CCN1N=CC=C1C(=O)NC(C)(CN1C=NC2=CC=CC=C21)C(=O)[O-]	REAL300004263895	0	52	0.0	-61.96	402.25	9.24	-52.72
C[C@@H]1[C@H](C(=O)NC(C)(CN2C=NC3=CC=CC=C32)C(=O)[O-])CC[N@@H+]1C	REAL300004263897	0	49	0.0	-75.66	359.90	8.87	-66.79
C[C@@H]1[C@H](C(=O)NC(C)(CN2C=NC3=CC=CC=C32)C(=O)[O-])CC[N@H+]1C	REAL300004263897	1	49	0.0	-76.90	365.18	8.90	-68.00
CCC1=[NH+]C=CN1C(C)CC(=O)NC(C)(CN1C=NC2=CC=CC=C21)C(=O)[O-]	REAL300004263898	1	53	0.0	-65.48	408.42	11.03	-54.45
CC[C@@H]1[C@@H](C(=O)NC(C)(CN2C=NC3=CC=CC=C32)C(=O)[O-])CC[N@@H+]1C	REAL300004263901	0	52	0.0	-70.21	379.43	9.50	-60.71
CC[C@@H]1[C@@H](C(=O)NC(C)(CN2C=NC3=CC=CC=C32)C(=O)[O-])CC[N@H+]1C	REAL300004263901	1	52	0.0	-65.47	383.47	10.07	-55.40
CC1C[N@H+](C)CC(C(=O)NC(C)(CN2C=NC3=CC=CC=C32)C(=O)[O-])O1	REAL300004263907	1	50	0.0	-78.17	374.24	8.68	-69.49
CC1C[N@@H+](C)CC(C(=O)NC(C)(CN2C=NC3=CC=CC=C32)C(=O)[O-])O1	REAL300004263907	1	50	0.0	-80.43	373.74	8.27	-72.16
CC(CN1C=NC2=CC=CC=C21)(NC(=O)C[NH+]1CCCC1)C(=O)[O-]	REAL300004263912	0	46	0.0	-63.66	347.85	8.80	-54.86
CC1=[NH+]C=CN1CC(=O)NC(C)(CN1C=NC2=CC=CC=C21)C(=O)[O-]	REAL300004263914	1	44	0.0	-61.51	351.77	9.35	-52.16
CC(C[NH+]1CCOCC1)C(=O)NC(C)(CN1C=NC2=CC=CC=C21)C(=O)[O-]	REAL300004263916	1	53	0.0	-70.58	393.76	8.62	-61.96
CC1CC[NH+](CC(=O)NC(C)(CN2C=NC3=CC=CC=C32)C(=O)[O-])CC1	REAL300004263935	0	52	0.0	-64.91	385.31	10.12	-54.79
CC[N@@H+]1CCOC(C(=O)NC(C)(CN2C=NC3=CC=CC=C32)C(=O)[O-])C1	REAL300004263946	1	50	0.0	-77.74	377.48	8.44	-69.30
CC[N@H+]1CCOC(C(=O)NC(C)(CN2C=NC3=CC=CC=C32)C(=O)[O-])C1	REAL300004263946	1	50	0.0	-84.56	377.52	8.44	-76.12
CC(CN1C=NC2=CC=CC=C21)(NC(=O)C1CC[N@@H+](C2CCCCC2)C1)C(=O)[O-]	REAL300004263971	0	59	0.0	-66.02	427.81	11.60	-54.42
CC(CN1C=NC2=CC=CC=C21)(NC(=O)C1CC[N@H+](C2CCCCC2)C1)C(=O)[O-]	REAL300004263971	1	59	0.0	-67.27	427.11	11.75	-55.52
C[N@@H+]1CCCC1CCC(=O)NC(C)(CN1C=NC2=CC=CC=C21)C(=O)[O-]	REAL300004263976	0	52	0.0	-77.15	385.91	10.05	-67.10
C[N@H+]1CCCC1CCC(=O)NC(C)(CN1C=NC2=CC=CC=C21)C(=O)[O-]	REAL300004263976	1	52	0.0	-70.14	384.42	9.91	-60.23
CC(CN1C=NC2=CC=CC=C21)(NC(=O)C1CCC2CCCC[N@@H+]21)C(=O)[O-]	REAL300004263984	0	53	0.0	-65.55	383.04	10.05	-55.50
CC(CN1C=NC2=CC=CC=C21)(NC(=O)C1CCC2CCCC[N@H+]21)C(=O)[O-]	REAL300004263984	1	53	0.0	-64.42	383.05	10.21	-54.21
CC[NH+](CC)CC(=O)NC(C)(CN1C=NC2=CC=CC=C21)C(=O)[O-]	REAL300004264003	0	48	0.0	-62.88	358.55	9.18	-53.70
CC(C)[NH+]1CCC(C(=O)NC(C)(CN2C=NC3=CC=CC=C32)C(=O)[O-])CC1	REAL300004264005	0	55	0.0	-72.93	397.56	10.32	-62.61
CC(CN1C=NC2=CC=CC=C21)(NC(=O)C12CC[NH+](CC1)C2)C(=O)[O-]	REAL300004264068	0	47	0.0	-74.29	354.05	8.42	-65.87
CCC(C(=O)NC(C)(CN1C=NC2=CC=CC=C21)C(=O)[O-])[NH+](C)C	REAL300004264071	0	48	0.0	-63.52	352.86	8.73	-54.79
CC(CN1C=NC2=CC=CC=C21)(NC(=O)C12CC[N@H+](C1)CCC2)C(=O)[O-]	REAL300004264078	0	50	0.0	-74.08	364.00	9.10	-64.98
CC(CN1C=NC2=CC=CC=C21)(NC(=O)C12CC[N@@H+](C1)CCC2)C(=O)[O-]	REAL300004264078	1	50	0.0	-78.80	363.28	9.23	-69.57
CC1CCC(C)[NH+]1CC(=O)NC(C)(CN1C=NC2=CC=CC=C21)C(=O)[O-]	REAL300004264108	0	52	0.0	-61.01	379.39	9.53	-51.48
C[NH+](C)CC1=CC=CC(C(=O)NC(C)(CN2C=NC3=CC=CC=C32)C(=O)[O-])=C1	REAL300004264109	0	52	0.0	-77.81	400.51	11.21	-66.60
C#CC[NH+]1CCC(C(=O)NC(C)(CN2C=NC3=CC=CC=C32)C(=O)[O-])CC1	REAL300004264146	0	51	0.0	-78.70	392.09	10.57	-68.13
CC[NH+]1CCN(CCC(=O)NC(C)(CN2C=NC3=CC=CC=C32)C(=O)[O-])CC1	REAL300004264148	0	57	0.0	-77.83	420.57	8.52	-69.31
CCN1CC[NH+](CCC(=O)NC(C)(CN2C=NC3=CC=CC=C32)C(=O)[O-])CC1	REAL300004264148	1	57	0.0	-68.85	421.06	8.54	-60.31
CC(C)[N@H+](C)CC(=O)NC(C)(CN1C=NC2=CC=CC=C21)C(=O)[O-]	REAL300004264149	0	48	0.0	-61.22	356.75	8.82	-52.40
CC(C)[N@@H+](C)CC(=O)NC(C)(CN1C=NC2=CC=CC=C21)C(=O)[O-]	REAL300004264149	1	48	0.0	-60.22	356.88	9.01	-51.21
CC(C)C1=[NH+]C=CN1CCC(=O)NC(C)(CN1C=NC2=CC=CC=C21)C(=O)[O-]	REAL300004264153	1	53	0.0	-64.84	407.90	11.05	-53.79
CC[N@H+](CC(=O)NC(C)(CN1C=NC2=CC=CC=C21)C(=O)[O-])C1CC1	REAL300004264158	0	49	0.0	-60.16	371.08	9.85	-50.31
CC[N@@H+](CC(=O)NC(C)(CN1C=NC2=CC=CC=C21)C(=O)[O-])C1CC1	REAL300004264158	1	49	0.0	-59.42	367.36	9.59	-49.83
CC(C(=O)NC(C)(CN1C=NC2=CC=CC=C21)C(=O)[O-])[NH+]1CCCCCC1	REAL300004264173	0	55	0.0	-61.06	392.53	10.29	-50.77
C[N@@H+]1CCC[C@H]1C(=O)NC(C)(CN1C=NC2=CC=CC=C21)C(=O)[O-]	REAL300004264176	0	46	0.0	-63.86	348.28	8.69	-55.17
C[N@H+]1CCC[C@H]1C(=O)NC(C)(CN1C=NC2=CC=CC=C21)C(=O)[O-]	REAL300004264176	1	46	0.0	-69.28	342.18	8.17	-61.11
CC(C)(C)[NH2+]CC(=O)NC(C)(CN1C=NC2=CC=CC=C21)C(=O)[O-]	REAL300004264224	0	48	0.0	-61.41	361.40	7.61	-53.80
CC[NH+](CC)CC1=CC=C(C(=O)NC(C)(CN2C=NC3=CC=CC=C32)C(=O)[O-])O1	REAL300004264225	0	55	0.0	-81.80	422.30	11.12	-70.68
CC(CN1C=NC2=CC=CC=C21)(NC(=O)CCCC[NH+]1CCCC1)C(=O)[O-]	REAL300004264226	0	55	0.0	-75.15	413.80	11.20	-63.95
C[N@H+](CC(=O)NC(C)(CN1C=NC2=CC=CC=C21)C(=O)[O-])CC1=CC=CC=C1	REAL300004264228	1	52	0.0	-66.74	399.11	11.41	-55.33
C[N@@H+](CC(=O)NC(C)(CN1C=NC2=CC=CC=C21)C(=O)[O-])CC1=CC=CC=C1	REAL300004264228	1	52	0.0	-67.84	399.01	11.22	-56.62
CC(CN1C=NC2=CC=CC=C21)(NC(=O)C1=CN(C2=CC=[NH+]C=C2)N=C1)C(=O)[O-]	REAL300004264250	1	47	0.0	-82.19	381.65	9.18	-73.01
C[NH+](C)CC1=CC(C(=O)NC(C)(CN2C=NC3=CC=CC=C32)C(=O)[O-])=NO1	REAL300004264262	1	48	0.0	-83.14	381.58	8.96	-74.18
CC(C)[N@@H+]1CCCC1C(=O)NC(C)(CN1C=NC2=CC=CC=C21)C(=O)[O-]	REAL300004264273	0	52	0.0	-62.50	381.24	9.76	-52.74
CC(C)[N@H+]1CCCC1C(=O)NC(C)(CN1C=NC2=CC=CC=C21)C(=O)[O-]	REAL300004264273	1	52	0.0	-67.85	370.53	9.62	-58.23
C[NH+]1CCC(OCC(=O)NC(C)(CN2C=NC3=CC=CC=C32)C(=O)[O-])CC1	REAL300004264287	0	53	0.0	-83.35	402.40	9.61	-73.74
CCC[N@@H+]1CCCC(C(=O)NC(C)(CN2C=NC3=CC=CC=C32)C(=O)[O-])C1	REAL300004264392	0	55	0.0	-68.69	406.05	10.73	-57.96
CCC[N@H+]1CCCC(C(=O)NC(C)(CN2C=NC3=CC=CC=C32)C(=O)[O-])C1	REAL300004264392	1	55	0.0	-62.05	399.84	10.84	-51.21
CC(CN1C=NC2=CC=CC=C21)(NC(=O)C[NH+]1CCC(CO)CC1)C(=O)[O-]	REAL300004264408	1	53	0.0	-65.18	396.15	6.81	-58.37
CC(C)[N@@H+]1CCCC(C(=O)NC(C)(CN2C=NC3=CC=CC=C32)C(=O)[O-])C1	REAL300004264535	0	55	0.0	-67.97	401.21	10.50	-57.47
CC(C)[N@H+]1CCCC(C(=O)NC(C)(CN2C=NC3=CC=CC=C32)C(=O)[O-])C1	REAL300004264535	1	55	0.0	-55.10	392.27	10.71	-44.39
C[N@@H+]1CC(C(=O)NC(C)(CN2C=NC3=CC=CC=C32)C(=O)[O-])C(C(F)(F)F)C1	REAL300004264536	0	49	0.0	-73.33	386.71	9.58	-63.75
C[N@H+]1CC(C(=O)NC(C)(CN2C=NC3=CC=CC=C32)C(=O)[O-])C(C(F)(F)F)C1	REAL300004264536	1	49	0.0	-80.28	367.23	9.64	-70.64
CC1=C(C)[NH+]=C(CCC(=O)NC(C)(CN2C=NC3=CC=CC=C32)C(=O)[O-])N1	REAL300004264556	1	50	0.0	-65.07	392.69	9.17	-55.90
C[NH+](C)CCC1=CC=CC(C(=O)NC(C)(CN2C=NC3=CC=CC=C32)C(=O)[O-])=C1	REAL300004264844	0	55	0.0	-80.74	423.00	12.05	-68.69
C[NH+](C)[C@H]1C[C@H](C(=O)NC(C)(CN2C=NC3=CC=CC=C32)C(=O)[O-])C1	REAL300004264936	0	49	0.0	-68.76	372.00	9.62	-59.14
C[NH+](C)[C@H]1CC[C@@H](C(=O)NC(C)(CN2C=NC3=CC=CC=C32)C(=O)[O-])CC1	REAL300004264940	0	55	0.0	-73.66	394.72	10.47	-63.19
CC1=[NH+]C=C2C=CC(C(=O)NC(C)(CN3C=NC4=CC=CC=C43)C(=O)[O-])=CN21	REAL300004264943	0	47	0.0	-70.80	374.03	11.18	-59.62
CC(C)C[N@@H+]1CCCC(C(=O)NC(C)(CN2C=NC3=CC=CC=C32)C(=O)[O-])C1	REAL300004264982	0	58	0.0	-61.74	417.40	11.72	-50.02
CC(C)C[N@H+]1CCCC(C(=O)NC(C)(CN2C=NC3=CC=CC=C32)C(=O)[O-])C1	REAL300004264982	1	58	0.0	-70.95	423.74	11.41	-59.54
CC[N@@H+]1CCCC(C(=O)NC(C)(CN2C=NC3=CC=CC=C32)C(=O)[O-])C1	REAL300004264983	0	52	0.0	-56.34	375.47	10.02	-46.32
CC[N@H+]1CCCC(C(=O)NC(C)(CN2C=NC3=CC=CC=C32)C(=O)[O-])C1	REAL300004264983	1	52	0.0	-67.70	384.65	10.16	-57.54
C[N@@H+]1CCCC(C(=O)NC(C)(CN2C=NC3=CC=CC=C32)C(=O)[O-])C1	REAL300004264988	0	49	0.0	-61.24	360.70	9.61	-51.63
C[N@H+]1CCCC(C(=O)NC(C)(CN2C=NC3=CC=CC=C32)C(=O)[O-])C1	REAL300004264988	1	49	0.0	-72.52	366.82	9.30	-63.22
C[NH+](C)CC1=CC=C(C(=O)NC(C)(CN2C=NC3=CC=CC=C32)C(=O)[O-])O1	REAL300004264990	1	49	0.0	-85.53	387.02	9.75	-75.78
CC(CN1C=NC2=CC=CC=C21)(NC(=O)C12CC(C1)C[N@@H+]2C1CC1)C(=O)[O-]	REAL300004264998	1	51	0.0	-71.59	379.43	10.54	-61.05
CC(CN1C=NC2=CC=CC=C21)(NC(=O)C12CC(C1)C[N@H+]2C1CC1)C(=O)[O-]	REAL300004264998	1	51	0.0	-71.61	377.66	11.05	-60.56
CC1=C(C(=O)[O-])N=C(CNC(=O)C2CC[NH+](CC3=CC=CC=C3)CC2)S1	REAL300004266229	0	49	0.0	-78.59	399.58	8.55	-70.04
CC1=C(C(=O)[O-])N=C(CNC(=O)C2CCC[N@@H+]2CC2=CC=CC=C2)S1	REAL300004266928	1	46	0.0	-69.66	376.33	7.44	-62.22
CC1=C(C(=O)[O-])N=C(CNC(=O)C2CCC[N@H+]2CC2=CC=CC=C2)S1	REAL300004266928	1	46	0.0	-69.91	382.37	7.98	-61.93
CC1=C(C(=O)[O-])N=C(CNC(=O)C2CC[NH+](C3CC3)CC2)S1	REAL300004267857	0	43	0.0	-71.84	347.90	6.18	-65.66
CC1=C(C(=O)[O-])N=C(CNC(=O)C2CCC[N@@H+]2C2CC2)S1	REAL300004267887	1	40	0.0	-66.42	337.24	5.87	-60.55
CC1=C(C(=O)[O-])N=C(CNC(=O)C2CCC[N@H+]2C2CC2)S1	REAL300004267887	1	40	0.0	-65.76	331.00	5.64	-60.12
CC1=[NH+]C=C2CCC(C(=O)NCC3=NC(C(=O)[O-])=C(C)S3)CN21	REAL300004267893	1	41	0.0	-67.58	346.11	6.06	-61.52
CC1=C(C(=O)[O-])N=C(CNC(=O)C(C[NH+]2CCCC2)C2=CC=CC=C2)S1	REAL300004267894	0	49	0.0	-68.09	402.80	8.52	-59.57
CC1=NC(C[NH+]2CCC(C(=O)NCC3=NC(C(=O)[O-])=C(C)S3)CC2)=CS1	REAL300004267972	1	48	0.0	-77.06	406.97	6.31	-70.75
CC1=C(C(=O)[O-])N=C(CNC(=O)C(C)N2CC[NH+](C)CC2)S1	REAL300004267973	1	44	0.0	-74.67	351.74	3.16	-71.51
CC1=C(C(=O)[O-])N=C(CNC(=O)CCC2=CC=C(OCC[NH+](C)C)C=C2)S1	REAL300004268059	0	52	0.0	-78.32	432.54	8.07	-70.25
CC1=C(C(=O)[O-])N=C(CNC(=O)C2(C)CC[NH+](CC3=CC=CC=C3)CC2)S1	REAL300004268072	0	52	0.0	-66.04	412.20	8.97	-57.07
CC1=C(C(=O)[O-])N=C(CNC(=O)C2=CN3C=[NH+]C=C3C=C2)S1	REAL300004268130	0	34	0.0	-74.54	308.64	6.82	-67.72
CC1=C(C(=O)[O-])N=C(CNC(=O)C2(C[NH+](C)C)CCCCC2)S1	REAL300004268163	0	48	0.0	-79.26	362.86	6.98	-72.28
CC1=C(C(=O)[O-])N=C(CNC(=O)CC[N@@H+](C)C2CCCCC2)S1	REAL300004268168	0	48	0.0	-74.23	376.90	6.93	-67.30
CC1=C(C(=O)[O-])N=C(CNC(=O)CC[N@H+](C)C2CCCCC2)S1	REAL300004268168	1	48	0.0	-74.04	378.15	6.97	-67.07
CC1=C(C(=O)[O-])N=C(CNC(=O)C2=CC=C(NC3=CC=[NH+]C=C3)C=C2)S1	REAL300004268244	0	42	0.0	-75.83	367.71	5.95	-69.88
CC1=C(C(=O)[O-])N=C(CNC(=O)C2CCCC[N@@H+]2C2CCCC2)S1	REAL300004268268	0	49	0.0	-65.01	376.43	7.13	-57.88
CC1=C(C(=O)[O-])N=C(CNC(=O)C2CCCC[N@H+]2C2CCCC2)S1	REAL300004268268	1	49	0.0	-66.42	371.14	7.26	-59.16
CC1=C(C(=O)[O-])N=C(CNC(=O)C2CCC([NH+]3CCOCC3)CC2)S1	REAL300004268269	0	50	0.0	-77.08	390.21	5.60	-71.48
CC1=[NH+]C=CN1CCCC(=O)NCC1=NC(C(=O)[O-])=C(C)S1	REAL300004268300	1	40	0.0	-70.96	349.46	6.23	-64.73
CC1=C(C(=O)[O-])N=C(CNC(=O)CCCC[NH+]2CCOCC2)S1	REAL300004268301	1	46	0.0	-78.13	376.75	4.91	-73.22
CC[N@H+](CC1=CC=C(C(=O)NCC2=NC(C(=O)[O-])=C(C)S2)C=C1)C(C)C	REAL300004268303	0	51	0.0	-75.97	405.19	8.42	-67.55
CC[N@@H+](CC1=CC=C(C(=O)NCC2=NC(C(=O)[O-])=C(C)S2)C=C1)C(C)C	REAL300004268303	1	51	0.0	-76.07	395.99	7.99	-68.08
CC1=C(C(=O)[O-])N=C(CNC(=O)C2CC[N@H+](CC3=CC=CC=C3)C2)S1	REAL300004268337	0	46	0.0	-74.33	382.86	7.74	-66.59
CC1=C(C(=O)[O-])N=C(CNC(=O)C2CC[N@@H+](CC3=CC=CC=C3)C2)S1	REAL300004268337	1	46	0.0	-75.32	384.75	7.86	-67.46
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CC1=C(C(=O)[O-])N=C(CNC(=O)C(C(C)C)[NH+]2CCCCC2)S1	REAL300004269104	0	48	0.0	-69.47	367.78	7.42	-62.05
CC1=C(C(=O)[O-])N=C(CNC(=O)C(C2=CC=CC=C2)[NH+](C)C)S1	REAL300004269105	1	42	0.0	-66.34	353.21	6.81	-59.53
CC1=C(C(=O)[O-])N=C(CNC(=O)C2(O)CC[N@H+](CC3=CC=CC=C3)C2)S1	REAL300004269109	0	47	0.0	-73.25	391.47	4.75	-68.50
CC1=C(C(=O)[O-])N=C(CNC(=O)C2(O)CC[N@@H+](CC3=CC=CC=C3)C2)S1	REAL300004269109	1	47	0.0	-73.49	393.01	4.76	-68.73
CC1=C(C(=O)[O-])N=C(CNC(=O)CCN2C=C[NH+]=C2C(C)C)S1	REAL300004269115	1	43	0.0	-67.95	365.15	6.52	-61.43
CC1=C(C(=O)[O-])N=C(CNC(=O)C2=C(C[NH+](C)C)C3=CC=CC=C3O2)S1	REAL300004269116	0	45	0.0	-70.53	383.75	7.15	-63.38
CC1=C(C(=O)[O-])N=C(CNC(=O)C2CCC[N@@H+]2C2CCCC2)S1	REAL300004269122	0	46	0.0	-67.41	366.95	6.98	-60.43
CC1=C(C(=O)[O-])N=C(CNC(=O)C2CCC[N@H+]2C2CCCC2)S1	REAL300004269122	1	46	0.0	-68.62	364.41	6.70	-61.92
CC1=C(C(=O)[O-])N=C(CNC(=O)C(C)[NH+]2CCCCCC2)S1	REAL300004269153	0	45	0.0	-66.55	348.56	5.73	-60.82
CC1=C(C(=O)[O-])N=C(CNC(=O)C2=CC=C3NC4=C(C[N@H+](C)CC4)C3=C2)S1	REAL300004269191	1	47	0.0	-83.29	392.69	7.28	-76.01
CC1=C(C(=O)[O-])N=C(CNC(=O)C2=CC=C3NC4=C(C[N@@H+](C)CC4)C3=C2)S1	REAL300004269191	1	47	0.0	-83.18	391.63	7.22	-75.96
CC[NH+](CC)CC1=CC=C(C(=O)NCC2=NC(C(=O)[O-])=C(C)S2)O1	REAL300004269246	0	45	0.0	-73.61	378.82	6.49	-67.12
CC1=C(C(=O)[O-])N=C(CNC(=O)CCCC[NH+]2CCCC2)S1	REAL300004269247	0	45	0.0	-74.88	369.80	6.64	-68.24
CC1=C(C(=O)[O-])N=C(CNC(=O)C2CCN(C3=CC=C(C)C=[NH+]3)CC2)S1	REAL300004269249	1	48	0.0	-71.38	392.52	6.40	-64.98
CC1=C(C(=O)[O-])N=C(CNC(=O)C[N@@H+](C)CC2=CC=CC=C2)S1	REAL300004269250	1	42	0.0	-74.58	355.14	6.92	-67.66
CC1=C(C(=O)[O-])N=C(CNC(=O)C[N@H+](C)CC2=CC=CC=C2)S1	REAL300004269250	1	42	0.0	-74.96	355.20	6.92	-68.04
CC1=C(C(=O)[O-])N=C(CNC(=O)C2=CN(C3=CC=[NH+]C=C3)N=C2)S1	REAL300004269272	1	37	0.0	-81.88	337.78	4.76	-77.12
CC1=C(C(=O)[O-])N=C(CNC(=O)C2=NOC(C[NH+](C)C)=C2)S1	REAL300004269303	1	38	0.0	-82.59	337.59	4.35	-78.24
CC1=C(C(=O)[O-])N=C(CNC(=O)C2C[N@@H+](CC3=CC=CC=C3)CC2C)S1	REAL300004269307	0	49	0.0	-75.83	401.40	8.41	-67.42
CC1=C(C(=O)[O-])N=C(CNC(=O)C2C[N@H+](CC3=CC=CC=C3)CC2C)S1	REAL300004269307	1	49	0.0	-79.68	402.92	8.39	-71.29
CC1=C(C(=O)[O-])N=C(CNC(=O)C2CCC[N@H+]2C(C)C)S1	REAL300004269324	0	42	0.0	-65.89	332.54	5.64	-60.25
CC1=C(C(=O)[O-])N=C(CNC(=O)C2CCC[N@@H+]2C(C)C)S1	REAL300004269324	1	42	0.0	-66.66	337.28	5.43	-61.23
CC1=C(C(=O)[O-])N=C(CNC(=O)C=CC2=CC=C(OCC[NH+](C)C)C=C2)S1	REAL300004269331	0	50	0.0	-80.23	420.97	7.79	-72.44
CC1=C(C(=O)[O-])N=C(CNC(=O)COC2CC[NH+](C)CC2)S1	REAL300004269351	0	43	0.0	-79.14	358.42	5.42	-73.72
CC1=C(C(=O)[O-])N=C(CNC(=O)C2=CC=C(C[NH+]3CCCCC3)O2)S1	REAL300004269356	0	46	0.0	-75.53	383.56	6.90	-68.63
CC1=C(C(=O)[O-])N=C(CNC(=O)[C@H]2C[N@@H+](C(C)(C)C)C[C@@H]2C(F)(F)F)S1	REAL300004269401	0	48	0.0	-77.51	393.70	6.59	-70.92
CC1=C(C(=O)[O-])N=C(CNC(=O)[C@H]2C[N@H+](C(C)(C)C)C[C@@H]2C(F)(F)F)S1	REAL300004269401	1	48	0.0	-75.19	391.09	6.61	-68.58
CCC[N@@H+]1CCCC(C(=O)NCC2=NC(C(=O)[O-])=C(C)S2)C1	REAL300004269551	0	45	0.0	-66.65	355.97	6.54	-60.11
CCC[N@H+]1CCCC(C(=O)NCC2=NC(C(=O)[O-])=C(C)S2)C1	REAL300004269551	1	45	0.0	-68.86	357.22	6.58	-62.28
CC1=C(C(=O)[O-])N=C(CNC(=O)C2CCC[N@H+]2CC(C)C)S1	REAL300004269584	0	45	0.0	-68.28	364.66	6.54	-61.74
CC1=C(C(=O)[O-])N=C(CNC(=O)C2CCC[N@@H+]2CC(C)C)S1	REAL300004269584	1	45	0.0	-69.93	352.44	6.59	-63.34
CC1=C(C(=O)[O-])N=C(CNC(=O)C[NH+]2CCC(CO)CC2)S1	REAL300004269585	1	43	0.0	-72.93	353.53	2.55	-70.38
CC1=C(C(=O)[O-])N=C(CNC(=O)[C@]23CC[C@H]2C[N@H+](CC2=CC=CC=C2)C3)S1	REAL300004269687	0	50	0.0	-78.80	408.69	8.87	-69.93
CC1=C(C(=O)[O-])N=C(CNC(=O)[C@]23CC[C@H]2C[N@@H+](CC2=CC=CC=C2)C3)S1	REAL300004269687	1	50	0.0	-80.35	409.70	8.78	-71.57
CC1=C(C(=O)[O-])N=C(CNC(=O)C2CCC[N@@H+](C(C)C)C2)S1	REAL300004269822	0	45	0.0	-65.72	352.39	6.36	-59.36
CC1=C(C(=O)[O-])N=C(CNC(=O)C2CCC[N@H+](C(C)C)C2)S1	REAL300004269822	1	45	0.0	-67.66	351.11	6.31	-61.35
CC1=C(C(=O)[O-])N=C(CNC(=O)C2C[N@@H+](C)CC2C(F)(F)F)S1	REAL300004269823	0	39	0.0	-74.19	342.42	5.07	-69.12
CC1=C(C(=O)[O-])N=C(CNC(=O)C2C[N@H+](C)CC2C(F)(F)F)S1	REAL300004269823	1	39	0.0	-75.40	344.26	5.12	-70.28
CC1=C(C)[NH+]=C(CCC(=O)NCC2=NC(C(=O)[O-])=C(C)S2)N1	REAL300004269847	1	40	0.0	-68.45	349.98	4.65	-63.80
CC1=C(C(=O)[O-])N=C(CNC(=O)C2=CC=CC(CC[NH+](C)C)=C2)S1	REAL300004270347	0	45	0.0	-79.21	379.12	7.64	-71.57
CC1=C(C(=O)[O-])N=C(CNC(=O)C2=CC=C(OCC[NH+](C)C)C=C2)S1	REAL300004270355	0	46	0.0	-78.87	386.43	6.61	-72.26
CC1=C(C(=O)[O-])N=C(CNC(=O)CC2CC[NH+](CC3=CC=CC=C3)CC2)S1	REAL300004270456	0	52	0.0	-73.75	418.18	9.26	-64.49
CC1=C(C(=O)[O-])N=C(CNC(=O)C2=CC=C(CN3CCOC(C)C3)C=C2)S1	REAL300004270458	0	50	0.0	-81.77	405.26	7.02	-74.75
CC1=C(C(=O)[O-])N=C(CNC(=O)C2=CC=C(C[N@@H+]3CCOC(C)C3)C=C2)S1	REAL300004270458	1	50	0.0	-81.94	405.31	7.02	-74.92
CC1=C(C(=O)[O-])N=C(CNC(=O)C2=CC=C(C[N@H+]3CCOC(C)C3)C=C2)S1	REAL300004270458	1	50	0.0	-81.94	405.31	7.02	-74.92
CC1=C(C(=O)[O-])N=C(CNC(=O)[C@H]2CC[C@@H]([NH+](C)C)CC2)S1	REAL300004270504	0	45	0.0	-75.13	352.04	6.05	-69.08
CC1=[NH+]C=C2C=CC(C(=O)NCC3=NC(C(=O)[O-])=C(C)S3)=CN21	REAL300004270508	0	37	0.0	-70.26	330.04	6.59	-63.67
CC1=C(C(=O)[O-])N=C(CNC(=O)C2CCC[N@@H+](CC(C)C)C2)S1	REAL300004270572	0	48	0.0	-71.63	380.92	7.06	-64.57
CC1=C(C(=O)[O-])N=C(CNC(=O)C2CCC[N@H+](CC(C)C)C2)S1	REAL300004270572	1	48	0.0	-68.72	373.37	7.24	-61.48
CC[N@@H+]1CCCC(C(=O)NCC2=NC(C(=O)[O-])=C(C)S2)C1	REAL300004270573	0	42	0.0	-71.46	340.72	5.59	-65.87
CC[N@H+]1CCCC(C(=O)NCC2=NC(C(=O)[O-])=C(C)S2)C1	REAL300004270573	1	42	0.0	-72.61	342.01	5.63	-66.98
CC1=C(C(=O)[O-])N=C(CNC(=O)C2=CC=C(C[NH+](C)C)O2)S1	REAL300004270579	1	39	0.0	-76.37	343.01	5.13	-71.24
CC1=C(C(=O)[O-])N=C(CNC(=O)C(C)(C)C2CCC[N@@H+](C)C2)S1	REAL300004270584	0	48	0.0	-77.33	360.83	5.99	-71.34
CC1=C(C(=O)[O-])N=C(CNC(=O)C(C)(C)C2CCC[N@H+](C)C2)S1	REAL300004270584	1	48	0.0	-76.36	368.48	6.45	-69.91
CC1=C(C(=O)[O-])N=C(CNC(=O)C23CC(C2)CN3C2CC2)S1	REAL300004270587	0	41	0.0	-69.99	334.75	6.76	-63.23
CC1=C(C(=O)[O-])N=C(CNC(=O)C23CC(C2)C[N@@H+]3C2CC2)S1	REAL300004270587	1	41	0.0	-65.49	335.80	5.87	-59.62
CC1=C(C(=O)[O-])N=C(CNC(=O)C23CC(C2)C[N@H+]3C2CC2)S1	REAL300004270587	1	41	0.0	-69.99	334.75	6.76	-63.23
O=C([O-])C1CCC[N@@H+](CC(=O)N[C@@H]2CCC[C@H](C(F)(F)F)C2)C1	REAL300004270668	1	46	0.0	-48.99	355.78	8.02	-40.97
CC1(C)CC(NC(=O)C[N@H+]2CCCC(C(=O)[O-])C2)CCS1	REAL300004270759	1	47	0.0	-46.41	346.39	7.38	-39.03
O=C([O-])C1CCC[N@@H+](CC(=O)NCCC2=CC(O)=CC(F)=C2)C1	REAL300004270860	0	44	0.0	-53.76	349.44	5.39	-48.37
O=C([O-])C1CCC[N@H+](CC(=O)NCCC2=CC(O)=CC(F)=C2)C1	REAL300004270860	1	44	0.0	-50.20	347.53	4.94	-45.26
O=C([O-])C1CCC[N@H+](CC(=O)N2CC[C@@H]3CC[C@@]32C2=CC=CN=C2)C1	REAL300004271037	0	50	0.0	-50.70	362.67	9.60	-41.10
O=C([O-])C1CCC[N@@H+](CC(=O)N2CC[C@@H]3CC[C@@]32C2=CC=CN=C2)C1	REAL300004271037	1	50	0.0	-47.32	363.04	9.22	-38.10
O=C([O-])C1CCC[N@H+](CC(=O)N2CCC[C@H]2COC2=CC=C(F)C=C2)C1	REAL300004271193	0	51	0.0	-46.31	386.47	10.28	-36.03
O=C([O-])C1CCC[N@@H+](CC(=O)N2CCC[C@H]2COC2=CC=C(F)C=C2)C1	REAL300004271193	1	51	0.0	-47.84	392.77	10.25	-37.59
CC(C)(C)OC1=CC=CC(NC(=O)C[N@@H+]2CCCC(C(=O)[O-])C2)=C1	REAL300004271375	0	50	0.0	-51.30	371.08	8.44	-42.86
CC(C)(C)OC1=CC=CC(NC(=O)C[N@H+]2CCCC(C(=O)[O-])C2)=C1	REAL300004271375	1	50	0.0	-53.74	364.85	8.48	-45.26
CN1C=C(C2CSCCCN2C(=O)C[N@@H+]2CCCC(C(=O)[O-])C2)C=N1	REAL300004271491	0	51	0.0	-53.37	380.39	9.12	-44.25
CN1C=C(C2CSCCCN2C(=O)C[N@H+]2CCCC(C(=O)[O-])C2)C=N1	REAL300004271491	1	51	0.0	-52.98	386.95	9.14	-43.84
CC(C)(C)OC(=O)[C@@H](NC(=O)C[N@@H+]1CCCC(C(=O)[O-])C1)C1=CC=CC=C1	REAL300004271595	0	55	0.0	-47.96	423.85	10.63	-37.33
CC(C)(C)OC(=O)[C@@H](NC(=O)C[N@H+]1CCCC(C(=O)[O-])C1)C1=CC=CC=C1	REAL300004271595	1	55	0.0	-45.93	416.33	10.20	-35.73
O=C([O-])C1CCC[N@H+](CC(=O)NC2CCCC(C3=CC=CC=C3)CC2)C1	REAL300004271711	0	56	0.0	-48.77	403.73	11.06	-37.71
O=C([O-])C1CCC[N@@H+](CC(=O)NC2CCCC(C3=CC=CC=C3)CC2)C1	REAL300004271711	1	56	0.0	-48.47	408.68	11.06	-37.41
CCC[C@@H](NC(=O)C1CC[NH+](CC2=CC=CC=C2)CC1)C(=O)[O-]	REAL300004272895	0	49	0.0	-74.83	379.01	9.89	-64.94
CCC[C@@H](NC(=O)C1CCC[N@@H+]1CC1=CC=CC=C1)C(=O)[O-]	REAL300004273607	0	46	0.0	-61.18	363.32	9.34	-51.84
CCC[C@@H](NC(=O)C1CCC[N@H+]1CC1=CC=CC=C1)C(=O)[O-]	REAL300004273607	1	46	0.0	-58.22	355.47	8.83	-49.39
CCC[C@@H](NC(=O)C(C[NH+]1CCCC1)C1=CC=CC=C1)C(=O)[O-]	REAL300004274264	0	49	0.0	-64.21	379.32	9.84	-54.37
CCC[C@@H](NC(=O)C1CC[NH+](CC2=CSC(C)=N2)CC1)C(=O)[O-]	REAL300004274307	1	48	0.0	-69.76	385.81	7.96	-61.80
CCC[C@@H](NC(=O)CCC1=CC=C(OCC[NH+](C)C)C=C1)C(=O)[O-]	REAL300004274350	0	52	0.0	-78.42	411.99	9.40	-69.02
CCC[C@@H](NC(=O)C1=CC=CC(C[N@H+](C)CC2=CC=CC=C2)=C1)C(=O)[O-]	REAL300004274358	0	52	0.0	-77.78	412.54	11.79	-65.99
CCC[C@@H](NC(=O)C1=CC=CC(C[N@@H+](C)CC2=CC=CC=C2)=C1)C(=O)[O-]	REAL300004274358	1	52	0.0	-77.40	412.74	11.73	-65.67
CCC[C@@H](NC(=O)C1(C)CC[NH+](CC2=CC=CC=C2)CC1)C(=O)[O-]	REAL300004274359	0	52	0.0	-56.31	390.95	10.34	-45.97
CCC[C@@H](NC(=O)C1(C(F)(F)F)CC[N@H+](CC2=CC=CC=C2)C1)C(=O)[O-]	REAL300004274394	0	49	0.0	-57.10	393.87	10.19	-46.91
CCC[C@@H](NC(=O)C1(C(F)(F)F)CC[N@@H+](CC2=CC=CC=C2)C1)C(=O)[O-]	REAL300004274394	1	49	0.0	-56.80	394.66	10.18	-46.62
CCC[C@@H](NC(=O)C1CCCC[N@@H+]1CC1=CC=C(F)C=C1)C(=O)[O-]	REAL300004274430	1	49	0.0	-63.12	382.94	9.86	-53.26
CCC[C@@H](NC(=O)C1CCCC[N@H+]1CC1=CC=C(F)C=C1)C(=O)[O-]	REAL300004274430	1	49	0.0	-55.86	382.96	9.86	-46.00
CCC[C@@H](NC(=O)C1CCC[N@@H+]1CC1=CC=C(F)C=C1)C(=O)[O-]	REAL300004274431	1	46	0.0	-54.22	362.14	8.84	-45.38
CCC[C@@H](NC(=O)C1CCC[N@H+]1CC1=CC=C(F)C=C1)C(=O)[O-]	REAL300004274431	1	46	0.0	-61.41	361.80	8.90	-52.51
CCC[C@@H](NC(=O)C1=CC=C(NC2=CC=[NH+]C=C2)C=C1)C(=O)[O-]	REAL300004274471	0	42	0.0	-80.55	347.16	7.29	-73.26
CCC[C@@H](NC(=O)C1=C(C2=CC=CC=C2)N(CC[NH+](C)C)N=C1)C(=O)[O-]	REAL300004274476	0	52	0.0	-78.65	415.38	9.48	-69.17
CCC[C@@H](NC(=O)C1CCC([NH+]2CCOCC2)CC1)C(=O)[O-]	REAL300004274499	0	50	0.0	-75.80	369.64	6.91	-68.89
CCC[C@@H](NC(=O)C1=CC=C(C[N@H+](CC)C(C)C)C=C1)C(=O)[O-]	REAL300004274514	0	51	0.0	-76.81	375.18	9.38	-67.43
CCC[C@@H](NC(=O)C1=CC=C(C[N@@H+](CC)C(C)C)C=C1)C(=O)[O-]	REAL300004274514	1	51	0.0	-77.87	380.82	9.65	-68.22
CCC[C@@H](NC(=O)C1CC[N@H+](CC2=CC=CC=C2)C1)C(=O)[O-]	REAL300004274534	0	46	0.0	-65.13	362.63	9.20	-55.93
CCC[C@@H](NC(=O)C1CC[N@@H+](CC2=CC=CC=C2)C1)C(=O)[O-]	REAL300004274534	1	46	0.0	-66.81	362.91	9.15	-57.66
CCC[C@@H](NC(=O)C1CC[NH+](C2CCSC2)CC1)C(=O)[O-]	REAL300004274535	0	47	0.0	-73.34	357.09	8.28	-65.06
CCC[C@@H](NC(=O)C(C1=CC=CC=C1)N1CC[NH+](C)CC1)C(=O)[O-]	REAL300004274553	1	51	0.0	-63.83	394.23	7.87	-55.96
CCC[C@@H](NC(=O)CC1([NH+]2CCOCC2)CCCC1)C(=O)[O-]	REAL300004274554	0	50	0.0	-66.62	354.42	6.55	-60.07
CCC[C@@H](NC(=O)C1CCC[N@H+](CCC2=CC=CC=C2)C1)C(=O)[O-]	REAL300004274562	0	52	0.0	-68.72	401.57	10.71	-58.01
CCC[C@@H](NC(=O)C1CCC[N@@H+](CCC2=CC=CC=C2)C1)C(=O)[O-]	REAL300004274562	1	52	0.0	-61.07	395.29	10.91	-50.16
CCC[C@@H](NC(=O)C(C1=CC=CC=C1)[NH+]1CCC(O)CC1)C(=O)[O-]	REAL300004274599	1	50	0.0	-59.24	385.84	6.65	-52.59
CCC[C@@H](NC(=O)C(C1=CC=CC=C1)[NH+](CC)CC)C(=O)[O-]	REAL300004274604	0	48	0.0	-51.46	355.87	8.77	-42.69
CCC[C@@H](NC(=O)C(C1=CC=C(Cl)C=C1)[NH+](C)C)C(=O)[O-]	REAL300004274605	1	42	0.0	-61.82	349.38	8.67	-53.15
CCC[C@@H](NC(=O)C1=CC=C(C[NH+]2CCCC2)C=C1)C(=O)[O-]	REAL300004274617	0	46	0.0	-80.18	360.65	9.35	-70.83
CCC[C@@H](NC(=O)C1=CC=CC(C[NH+]2CCCCC2)=C1)C(=O)[O-]	REAL300004274622	0	49	0.0	-74.29	377.64	10.00	-64.29
CCC[C@@H](NC(=O)C1CC[NH+](C2CCN(CC)CC2)CC1)C(=O)[O-]	REAL300004274628	0	57	0.0	-72.24	411.44	7.53	-64.71
CCC[C@@H](NC(=O)[C@@H]1C[N@H+](CC2=CC=CC=C2)C[C@H]1C1=CC=CC(C)=C1)C(=O)[O-]	REAL300004274630	0	59	0.0	-78.45	460.11	13.10	-65.35
CCC[C@@H](NC(=O)[C@@H]1C[N@@H+](CC2=CC=CC=C2)C[C@H]1C1=CC=CC(C)=C1)C(=O)[O-]	REAL300004274630	1	59	0.0	-76.92	461.12	13.31	-63.61
CCC[C@@H](NC(=O)C1=CC=C(C[NH+]2CC(C)OC(C)C2)C=C1)C(=O)[O-]	REAL300004274634	1	53	0.0	-83.37	410.91	9.02	-74.35
CCC[C@@H](NC(=O)CC1C[N@H+](CC2=CC=CC=C2)CCO1)C(=O)[O-]	REAL300004274644	1	50	0.0	-78.09	385.23	9.18	-68.91
CCC[C@@H](NC(=O)CC1C[N@@H+](CC2=CC=CC=C2)CCO1)C(=O)[O-]	REAL300004274644	1	50	0.0	-77.02	385.30	9.19	-67.83
CCC[C@@H](NC(=O)C1CCCC[N@@H+]1CC1=CC=CC=C1)C(=O)[O-]	REAL300004274659	0	49	0.0	-59.59	376.58	9.81	-49.78
CCC[C@@H](NC(=O)C1CCCC[N@H+]1CC1=CC=CC=C1)C(=O)[O-]	REAL300004274659	1	49	0.0	-52.81	376.31	9.84	-42.97
CCC[C@@H](NC(=O)C1=C(C)N(C2=CC=[NH+]C=C2)N=C1)C(=O)[O-]	REAL300004274660	1	40	0.0	-79.17	333.43	6.60	-72.57
CCC[C@@H](NC(=O)C1=CC=C(C[NH+]2CCCCC2)C=C1)C(=O)[O-]	REAL300004274667	0	49	0.0	-81.46	377.09	10.01	-71.45
CCC[C@@H](NC(=O)[C@H]1C[N@H+](CC2=CC=CC=C2)C[C@]1(C)C1=CC=CC=C1)C(=O)[O-]	REAL300004274677	0	59	0.0	-66.74	451.50	12.81	-53.93
CCC[C@@H](NC(=O)[C@H]1C[N@@H+](CC2=CC=CC=C2)C[C@]1(C)C1=CC=CC=C1)C(=O)[O-]	REAL300004274677	1	59	0.0	-68.97	452.79	12.72	-56.25
CCC[C@@H](NC(=O)C1C[N@H+](CC2=CC=CC=C2)CCO1)C(=O)[O-]	REAL300004274682	1	47	0.0	-56.37	364.64	8.58	-47.79
CCC[C@@H](NC(=O)C1C[N@@H+](CC2=CC=CC=C2)CCO1)C(=O)[O-]	REAL300004274682	1	47	0.0	-73.05	364.97	8.49	-64.56
CCC[C@@H](NC(=O)C1=CC=CC=C1OCC[N@@H+]1CCCCC1C)C(=O)[O-]	REAL300004274686	0	56	0.0	-62.07	414.69	11.26	-50.81
CCC[C@@H](NC(=O)C1=CC=CC=C1OCC[N@H+]1CCCCC1C)C(=O)[O-]	REAL300004274686	1	56	0.0	-64.65	421.87	11.54	-53.11
CCC[C@@H](NC(=O)C(C)[NH+]1CCC(CC2=CC=CC=C2)CC1)C(=O)[O-]	REAL300004274694	0	55	0.0	-59.12	415.88	11.19	-47.93
CCC[C@@H](NC(=O)CC[N@H+](C)CCOCCOC)C(=O)[O-]	REAL300004274715	0	49	0.0	-67.60	385.86	5.33	-62.27
CCC[C@@H](NC(=O)CC[N@@H+](C)CCOCCOC)C(=O)[O-]	REAL300004274715	1	49	0.0	-64.52	385.81	5.33	-59.19
CCC[C@@H](NC(=O)CCC[NH+]1CCN(C2=CC=CC=C2)CC1)C(=O)[O-]	REAL300004274724	0	54	0.0	-71.97	411.98	8.85	-63.12
CCC[C@@H](NC(=O)CCCN1CC[NH+](C(C)C)CC1)C(=O)[O-]	REAL300004274744	0	53	0.0	-68.51	394.53	6.69	-61.82
CCC[C@@H](NC(=O)CCC[NH+]1CCN(C(C)C)CC1)C(=O)[O-]	REAL300004274744	1	53	0.0	-68.36	391.35	6.52	-61.84
CCC[C@@H](NC(=O)CC[NH+]1CCN(C2=CC=CC(C)=C2)CC1)C(=O)[O-]	REAL300004274748	0	54	0.0	-67.96	411.89	8.71	-59.25
CCC[C@@H](NC(=O)CC[NH+]1CCN(C2=CC=CC=C2)CC1)C(=O)[O-]	REAL300004274749	0	51	0.0	-68.68	390.72	7.98	-60.70
CCC[C@@H](NC(=O)C1CCC[N@H+](CC2=CC=CN=C2)C1)C(=O)[O-]	REAL300004274752	0	48	0.0	-65.55	366.92	8.32	-57.23
CCC[C@@H](NC(=O)C1CCC[N@@H+](CC2=CC=CN=C2)C1)C(=O)[O-]	REAL300004274752	1	48	0.0	-62.56	367.65	8.18	-54.38
CCC[C@@H](NC(=O)C(C)[N@@H+]1CCC2=CC=CC=C2C1)C(=O)[O-]	REAL300004274755	1	46	0.0	-59.25	352.92	9.20	-50.05
CCC[C@@H](NC(=O)C(C)[N@H+]1CCC2=CC=CC=C2C1)C(=O)[O-]	REAL300004274755	1	46	0.0	-58.95	352.72	9.27	-49.68
CCC[C@@H](NC(=O)CC1CC[N@H+](CC2=CC=CC=C2)C1)C(=O)[O-]	REAL300004274778	0	49	0.0	-71.70	380.76	9.85	-61.85
CCC[C@@H](NC(=O)CC1CC[N@@H+](CC2=CC=CC=C2)C1)C(=O)[O-]	REAL300004274778	1	49	0.0	-72.56	382.74	9.89	-62.67
CCC[C@@H](NC(=O)C1CCC[N@H+](CC2=CC=CC(F)=C2)C1)C(=O)[O-]	REAL300004274794	0	49	0.0	-65.39	378.40	10.15	-55.24
CCC[C@@H](NC(=O)C1CCC[N@@H+](CC2=CC=CC(F)=C2)C1)C(=O)[O-]	REAL300004274794	1	49	0.0	-61.64	379.19	10.11	-51.53
CCC[C@@H](NC(=O)CC[NH+]1CCN(C2=CC=CC=N2)CC1)C(=O)[O-]	REAL300004274797	0	50	0.0	-68.41	388.24	7.46	-60.95
CCC[C@@H](NC(=O)C1CC[NH+](CC2=NC=CN2C)CC1)C(=O)[O-]	REAL300004274817	1	49	0.0	-75.61	379.72	8.21	-67.40
CCC[C@@H](NC(=O)C1C[N@H+](CC2=CC=CC=C2)CC12CCOC2)C(=O)[O-]	REAL300004274830	0	54	0.0	-74.69	407.17	8.51	-66.18
CCC[C@@H](NC(=O)C1C[N@@H+](CC2=CC=CC=C2)CC12CCOC2)C(=O)[O-]	REAL300004274830	1	54	0.0	-69.28	411.19	8.79	-60.49
CCC[C@@H](NC(=O)C1CC[N@@H+](C(C)C)CC1C1=CN(C)N=C1)C(=O)[O-]	REAL300004274832	0	55	0.0	-63.50	407.82	8.39	-55.11
CCC[C@@H](NC(=O)C1CC[N@H+](C(C)C)CC1C1=CN(C)N=C1)C(=O)[O-]	REAL300004274832	1	55	0.0	-78.68	408.84	8.20	-70.48
CCC[C@@H](NC(=O)C1CC[N@H+](C)CC1C1=CN(C)N=C1)C(=O)[O-]	REAL300004274833	0	49	0.0	-74.08	381.69	7.53	-66.55
CCC[C@@H](NC(=O)C1CC[N@@H+](C)CC1C1=CN(C)N=C1)C(=O)[O-]	REAL300004274833	1	49	0.0	-76.01	374.33	7.04	-68.97
CCC[C@@H](NC(=O)C1=CC=CC(CN2CC[NH+](C)CC2)=C1)C(=O)[O-]	REAL300004274836	0	51	0.0	-71.03	394.52	7.62	-63.41
CCC[C@@H](NC(=O)C1=CC=C(CN2CC[NH+](C)CC2)C=C1)C(=O)[O-]	REAL300004274837	0	51	0.0	-80.86	394.68	7.56	-73.30
CCC[C@@H](NC(=O)C1=CC=C(C[NH+]2CCN(C)CC2)C=C1)C(=O)[O-]	REAL300004274837	1	51	0.0	-82.64	394.16	7.45	-75.19
CCC[C@@H](NC(=O)C1=CC=C(OCC[NH+](CC)CC)C=C1)C(=O)[O-]	REAL300004274838	0	52	0.0	-80.42	400.83	9.35	-71.07
CCC[C@@H](NC(=O)C1=CC=C(C[NH+]2CCC(CO)CC2)C=C1)C(=O)[O-]	REAL300004274874	0	53	0.0	-83.25	409.31	7.30	-75.95
CCC[C@@H](NC(=O)C1CCC[N@H+](CC2=CC=CC=C2)C1)C(=O)[O-]	REAL300004274876	0	49	0.0	-59.55	371.91	10.08	-49.47
CCC[C@@H](NC(=O)C1CCC[N@@H+](CC2=CC=CC=C2)C1)C(=O)[O-]	REAL300004274876	1	49	0.0	-64.56	378.76	9.89	-54.67
CCC[C@@H](NC(=O)C1(O)CC[N@H+](CC2=CC=CC=C2)C1)C(=O)[O-]	REAL300004274921	0	47	0.0	-61.48	371.00	6.19	-55.29
CCC[C@@H](NC(=O)C1(O)CC[N@@H+](CC2=CC=CC=C2)C1)C(=O)[O-]	REAL300004274921	1	47	0.0	-63.83	371.09	6.16	-57.67
CCC[C@@H](NC(=O)C1=C(C[NH+](C)C)C2=CC=CC=C2O1)C(=O)[O-]	REAL300004274924	0	45	0.0	-53.96	356.93	8.53	-45.43
CCC[C@@H](NC(=O)C(C1=CC=CC(C(F)(F)F)=C1)[NH+](CC)CC)C(=O)[O-]	REAL300004274926	0	51	0.0	-61.15	395.14	10.04	-51.11
CCC[C@@H](NC(=O)C(C(C)C)[NH+]1CC(C)OC(C)C1)C(=O)[O-]	REAL300004274949	1	52	0.0	-54.16	374.91	7.83	-46.33
CCC[C@@H](NC(=O)C1=CC=C2NC3=C(C[N@H+](C)CC3)C2=C1)C(=O)[O-]	REAL300004274967	1	47	0.0	-81.02	370.84	8.61	-72.41
CCC[C@@H](NC(=O)C1=CC=C2NC3=C(C[N@@H+](C)CC3)C2=C1)C(=O)[O-]	REAL300004274967	1	47	0.0	-81.06	371.07	8.56	-72.50
CCC[C@@H](NC(=O)C1CCN(C2=CC=C(C)C=[NH+]2)CC1)C(=O)[O-]	REAL300004275011	1	48	0.0	-69.27	371.71	7.79	-61.48
CCC[C@@H](NC(=O)C1=CC=C(N2CC[NH+](C(C)C)CC2)C=C1)C(=O)[O-]	REAL300004275014	0	54	0.0	-80.77	403.85	8.59	-72.18
CCC[C@@H](NC(=O)C1C[N@H+](CC2=CC=CC=C2)CC1C)C(=O)[O-]	REAL300004275042	0	49	0.0	-70.67	381.58	9.61	-61.06
CCC[C@@H](NC(=O)C1C[N@@H+](CC2=CC=CC=C2)CC1C)C(=O)[O-]	REAL300004275042	1	49	0.0	-70.46	382.64	9.64	-60.82
CCC[C@@H](NC(=O)C=CC1=CC=C(OCC[NH+](C)C)C=C1)C(=O)[O-]	REAL300004275056	0	50	0.0	-81.79	400.17	9.18	-72.61
CCC[C@@H](NC(=O)C1=CC=C(C[NH+]2CCCCC2)O1)C(=O)[O-]	REAL300004275068	0	46	0.0	-76.39	363.83	8.40	-67.99
CCC[C@@H](NC(=O)[C@H]1C[N@@H+](C(C)(C)C)C[C@@H]1C(F)(F)F)C(=O)[O-]	REAL300004275087	0	48	0.0	-62.52	371.89	7.85	-54.67
CCC[C@@H](NC(=O)[C@H]1C[N@H+](C(C)(C)C)C[C@@H]1C(F)(F)F)C(=O)[O-]	REAL300004275087	1	48	0.0	-53.49	371.05	7.92	-45.57
CCC[C@@H](NC(=O)[C@]12CC[C@H]1C[N@H+](CC1=CC=CC=C1)C2)C(=O)[O-]	REAL300004275239	0	50	0.0	-62.84	386.55	10.19	-52.65
CCC[C@@H](NC(=O)[C@]12CC[C@H]1C[N@@H+](CC1=CC=CC=C1)C2)C(=O)[O-]	REAL300004275239	1	50	0.0	-68.89	389.04	10.18	-58.71
CCC[C@@H](NC(=O)C1CCCC[N@@H+]1CC1=CC=CC(F)=C1)C(=O)[O-]	REAL300004275266	1	49	0.0	-54.85	373.52	9.69	-45.16
CCC[C@@H](NC(=O)C1CCCC[N@H+]1CC1=CC=CC(F)=C1)C(=O)[O-]	REAL300004275266	1	49	0.0	-60.15	373.55	9.70	-50.45
CCC[C@@H](NC(=O)C1=CC=C(OCC[NH+](C)C)C=C1)C(=O)[O-]	REAL300004275596	0	46	0.0	-82.22	365.86	7.95	-74.27
CCC[C@@H](NC(=O)CC1CC[NH+](CC2=CC=CC=C2)CC1)C(=O)[O-]	REAL300004275645	0	52	0.0	-70.42	397.38	10.65	-59.77
CCC[C@@H](NC(=O)C1=CC=C(C[N@@H+]2CCOC(C)C2)C=C1)C(=O)[O-]	REAL300004275647	1	50	0.0	-83.39	383.19	8.37	-75.02
CCC[C@@H](NC(=O)C1=CC=C(C[N@H+]2CCOC(C)C2)C=C1)C(=O)[O-]	REAL300004275647	1	50	0.0	-83.50	383.24	8.37	-75.13
CCC[C@@H](NC(=O)[C@H]1CC[N@@H+](C(C)(C)C)C[C@@H]1C1=CC=C(F)C=C1F)C(=O)[O-]	REAL300004275685	0	58	0.0	-76.37	433.88	11.11	-65.26
CCC[C@@H](NC(=O)[C@H]1CC[N@H+](C(C)(C)C)C[C@@H]1C1=CC=C(F)C=C1F)C(=O)[O-]	REAL300004275685	1	58	0.0	-76.37	433.88	11.11	-65.26
O=C([O-])C1CCC[N@H+](CC(=O)NC2CC=C(C3=CC=C(F)C=C3)CC2)C1	REAL300004275789	0	51	0.0	-50.35	397.72	10.71	-39.64
O=C([O-])C1CCCN(CC(=O)NC(CCC2=CC=CC=C2)C(F)(F)F)C1	REAL300004275919	0	49	0.0	-53.83	388.38	10.31	-43.52
O=C([O-])C1CCC[N@H+](CC(=O)NC(CCC2=CC=CC=C2)C(F)(F)F)C1	REAL300004275919	1	49	0.0	-52.12	393.87	10.29	-41.83
O=C([O-])C1CCC[N@@H+](CC(=O)NC(CCC2=CC=CC=C2)C(F)(F)F)C1	REAL300004275919	1	49	0.0	-52.12	393.87	10.29	-41.83
CC(C)C1=NN=C(CNC(=O)C[N@@H+]2CCCC(C(=O)[O-])C2)N1C	REAL300004276035	0	48	0.0	-51.70	367.87	7.29	-44.41
CC(C)C1=NN=C(CNC(=O)C[N@H+]2CCCC(C(=O)[O-])C2)N1C	REAL300004276035	1	48	0.0	-55.68	373.15	7.29	-48.39
O=C([O-])C1CCC[N@H+](CC(=O)N2CCN(S(=O)(=O)C3=NNC=N3)CC2)C1	REAL300004276145	1	48	0.0	-57.52	376.33	3.64	-53.88
O=C([O-])C1CCC[N@@H+](CC(=O)N2CCN(S(=O)(=O)C3=NNC=N3)CC2)C1	REAL300004276145	1	48	0.0	-61.16	383.80	4.08	-57.08
CC(C)OC1=NC=C(Cl)C=C1NC(=O)C[N@@H+]1CCCC(C(=O)[O-])C1	REAL300004276294	1	46	0.0	-49.06	375.13	6.49	-42.57
CC(C)OC1=NC=C(Cl)C=C1NC(=O)C[N@H+]1CCCC(C(=O)[O-])C1	REAL300004276294	1	46	0.0	-48.17	368.88	6.51	-41.66
CC(C)(CO)C(NC(=O)C[N@@H+]1CCCC(C(=O)[O-])C1)C1=CC=CN=C1	REAL300004276402	0	52	0.0	-47.04	372.63	5.32	-41.72
CC(C)(CO)C(NC(=O)C[N@H+]1CCCC(C(=O)[O-])C1)C1=CC=CN=C1	REAL300004276402	1	52	0.0	-47.06	372.66	5.32	-41.74
CC(NC(=O)C1=CC=CC(OCC(=O)[O-])=C1)C1=CC[N@H+](C)CC1	REAL300004276499	0	45	0.0	-86.70	357.27	8.31	-78.39
CC(NC(=O)C1=CC=CC(OCC(=O)[O-])=C1)C1=CC[N@@H+](C)CC1	REAL300004276499	1	45	0.0	-86.70	357.29	8.32	-78.38
CC(NC(=O)C1=CC=CC=C1SC(C)C(=O)[O-])C1=CC[N@H+](C)CC1	REAL300004276500	0	48	0.0	-89.64	378.79	9.75	-79.89
CC(NC(=O)C1=CC=CC=C1SC(C)C(=O)[O-])C1=CC[N@@H+](C)CC1	REAL300004276500	1	48	0.0	-89.35	378.77	9.75	-79.60
CCOC1=CC(C(=O)NC(C)C2=CC[N@H+](C)CC2)=CC=C1OCC(=O)[O-]	REAL300004276501	0	52	0.0	-82.85	407.82	8.93	-73.92
CCOC1=CC(C(=O)NC(C)C2=CC[N@@H+](C)CC2)=CC=C1OCC(=O)[O-]	REAL300004276501	1	52	0.0	-82.83	407.80	8.93	-73.90
CC(NC(=O)CCC1=CC=C(C(=O)[O-])C=C1)C1=CC[N@H+](C)CC1	REAL300004276502	0	47	0.0	-81.46	371.83	9.45	-72.01
CC(NC(=O)CCC1=CC=C(C(=O)[O-])C=C1)C1=CC[N@@H+](C)CC1	REAL300004276502	1	47	0.0	-81.51	372.25	9.52	-71.99
CC(NC(=O)C=CC1=CC=C(C(=O)[O-])C=C1)C1=CC[N@H+](C)CC1	REAL300004276503	0	45	0.0	-81.53	360.27	9.16	-72.37
CC(NC(=O)C=CC1=CC=C(C(=O)[O-])C=C1)C1=CC[N@@H+](C)CC1	REAL300004276503	1	45	0.0	-81.57	360.24	9.16	-72.41
CC(NC(=O)CNS(=O)(=O)C1=CC=C(C(=O)[O-])C=C1)C1=CC[N@H+](C)CC1	REAL300004276504	0	49	0.0	-78.45	404.49	4.35	-74.10
CC(NC(=O)CNS(=O)(=O)C1=CC=C(C(=O)[O-])C=C1)C1=CC[N@@H+](C)CC1	REAL300004276504	1	49	0.0	-78.79	404.91	4.42	-74.37
CC(NC(=O)C1=CC(C(=O)[O-])=CC([N+](=O)[O-])=C1)C1=CC[N@H+](C)CC1	REAL300004276505	0	43	0.0	-79.12	353.91	8.63	-70.49
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CC(NC(=O)CC1=CC(C(=O)[O-])=CS1)C1=CC[N@@H+](C)CC1	REAL300004276569	1	41	0.0	-86.17	341.93	7.77	-78.40
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CC(NC(=O)C1=C2CCCCC2=C(C(=O)[O-])S1)C1=CC[N@@H+](C)CC1	REAL300004276571	1	48	0.0	-69.53	374.74	9.50	-60.03
CC(NC(=O)C12CCC(C(=O)[O-])(CC1)CC2)C1=CC[N@H+](C)CC1	REAL300004276572	0	51	0.0	-78.97	369.32	8.86	-70.11
CC(NC(=O)C12CCC(C(=O)[O-])(CC1)CC2)C1=CC[N@@H+](C)CC1	REAL300004276572	1	51	0.0	-79.07	369.81	8.92	-70.15
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CC(C)C(CC(F)(F)F)NC(=O)C[N@@H+]1CCCC(C(=O)[O-])C1	REAL300004276848	0	45	0.0	-48.07	347.25	8.26	-39.81
CC(C)C(CC(F)(F)F)NC(=O)C[N@H+]1CCCC(C(=O)[O-])C1	REAL300004276848	1	45	0.0	-45.89	336.18	7.50	-38.39
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CC1C2=NN=CN2CCN1C(=O)C[N@H+]1CCCC(C(=O)[O-])C1	REAL300004277374	1	43	0.0	-56.57	319.79	8.28	-48.29
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COC1=C(CNC(=O)C[N@@H+]2CCCC(C(=O)[O-])C2)OC2=CC=CC=C21	REAL300004277604	0	47	0.0	-49.65	378.21	7.26	-42.39
COC1=C(CNC(=O)C[N@H+]2CCCC(C(=O)[O-])C2)OC2=CC=CC=C21	REAL300004277604	1	47	0.0	-51.93	378.09	7.27	-44.66
CCCN1CCN(C(=O)C[N@@H+]2CCCC(C(=O)[O-])C2)C2=CC(F)=CC=C21	REAL300004277724	0	52	0.0	-55.44	378.44	9.44	-46.00
CCCN1CCN(C(=O)C[N@H+]2CCCC(C(=O)[O-])C2)C2=CC(F)=CC=C21	REAL300004277724	1	52	0.0	-47.35	375.24	8.84	-38.51
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O=C([O-])C1CCC[N@@H+](CC(=O)NC(C2=NC=CN2)C2=CC=C(F)C=C2)C1	REAL300004277942	1	47	0.0	-50.69	372.64	7.48	-43.21
O=C([O-])C1CCC[N@@H+](CC(=O)N(CC2=CC=CC=C2)C(CO)C2CCC2)C1	REAL300004278050	0	57	0.0	-45.23	408.41	9.06	-36.17
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O=C([O-])C1CCC[N@H+](CC(=O)N2CCC(C3=NN=C4CCCCN43)CC2)C1	REAL300004278165	0	56	0.0	-54.81	404.98	10.41	-44.40
O=C([O-])C1CCC[N@@H+](CC(=O)N2CCC(C3=NN=C4CCCCN43)CC2)C1	REAL300004278165	1	56	0.0	-56.99	412.37	10.85	-46.14
C[C@@H](NC(=O)C[N@@H+]1CCCC(C(=O)[O-])C1)C1=CC=C2OCCC2=C1	REAL300004278374	0	48	0.0	-50.35	369.46	8.10	-42.25
C[C@@H](NC(=O)C[N@H+]1CCCC(C(=O)[O-])C1)C1=CC=C2OCCC2=C1	REAL300004278374	1	48	0.0	-50.28	364.00	8.12	-42.16
C[N@@H+]1C[C@@H]2CN(C(=O)C3=CC=CC(OCC(=O)[O-])=C3)C[C@]2(C)C1	REAL300004278422	0	45	0.0	-66.24	346.10	8.19	-58.05
C[N@H+]1C[C@@H]2CN(C(=O)C3=CC=CC(OCC(=O)[O-])=C3)C[C@]2(C)C1	REAL300004278422	1	45	0.0	-86.99	343.69	8.16	-78.83
CC(SC1=CC=CC=C1C(=O)N1C[C@H]2C[N@H+](C)C[C@@]2(C)C1)C(=O)[O-]	REAL300004278423	0	48	0.0	-79.26	372.51	9.72	-69.54
CC(SC1=CC=CC=C1C(=O)N1C[C@H]2C[N@@H+](C)C[C@@]2(C)C1)C(=O)[O-]	REAL300004278423	1	48	0.0	-85.73	373.07	9.82	-75.91
CCOC1=CC(C(=O)N2C[C@H]3C[N@H+](C)C[C@@]3(C)C2)=CC=C1OCC(=O)[O-]	REAL300004278424	0	52	0.0	-73.15	396.25	9.56	-63.59
CCOC1=CC(C(=O)N2C[C@H]3C[N@@H+](C)C[C@@]3(C)C2)=CC=C1OCC(=O)[O-]	REAL300004278424	1	52	0.0	-86.26	397.22	8.89	-77.37
C[N@@H+]1C[C@@H]2CN(C(=O)CCC3=CC=C(C(=O)[O-])C=C3)C[C@]2(C)C1	REAL300004278425	0	47	0.0	-83.54	364.96	9.87	-73.67
C[N@H+]1C[C@@H]2CN(C(=O)CCC3=CC=C(C(=O)[O-])C=C3)C[C@]2(C)C1	REAL300004278425	1	47	0.0	-83.43	365.84	9.90	-73.53
C[N@@H+]1C[C@@H]2CN(C(=O)C=CC3=CC=C(C(=O)[O-])C=C3)C[C@]2(C)C1	REAL300004278426	0	45	0.0	-84.26	351.93	9.56	-74.70
C[N@H+]1C[C@@H]2CN(C(=O)C=CC3=CC=C(C(=O)[O-])C=C3)C[C@]2(C)C1	REAL300004278426	1	45	0.0	-74.56	351.06	10.19	-64.37
C[N@@H+]1C[C@@H]2CN(C(=O)CNS(=O)(=O)C3=CC=C(C(=O)[O-])C=C3)C[C@]2(C)C1	REAL300004278427	0	49	0.0	-79.03	397.94	4.72	-74.31
C[N@H+]1C[C@@H]2CN(C(=O)CNS(=O)(=O)C3=CC=C(C(=O)[O-])C=C3)C[C@]2(C)C1	REAL300004278427	1	49	0.0	-82.04	398.50	4.77	-77.27
C[N@@H+]1C[C@@H]2CN(C(=O)C3=CC(C(=O)[O-])=CC([N+](=O)[O-])=C3)C[C@]2(C)C1	REAL300004278428	0	43	0.0	-59.88	344.85	8.67	-51.21
C[N@H+]1C[C@@H]2CN(C(=O)C3=CC(C(=O)[O-])=CC([N+](=O)[O-])=C3)C[C@]2(C)C1	REAL300004278428	1	43	0.0	-58.26	340.83	8.54	-49.72
C[N@@H+]1C[C@@H]2CN(C(=O)C3=CC(C(=O)[O-])=CC([N+](=O)[O-])=C3)C[C@]2(C)C1	REAL300004278429	0	43	0.0	-59.88	344.85	8.67	-51.21
C[N@H+]1C[C@@H]2CN(C(=O)C3=CC(C(=O)[O-])=CC([N+](=O)[O-])=C3)C[C@]2(C)C1	REAL300004278429	1	43	0.0	-58.26	340.83	8.54	-49.72
CC1=C(C(=O)[O-])C=NN1C1=CC=C(C(=O)N2C[C@H]3C[N@@H+](C)C[C@@]3(C)C2)C=C1	REAL300004278430	0	51	0.0	-76.87	393.19	9.55	-67.32
CC1=C(C(=O)[O-])C=NN1C1=CC=C(C(=O)N2C[C@H]3C[N@H+](C)C[C@@]3(C)C2)C=C1	REAL300004278430	1	51	0.0	-87.45	392.89	9.56	-77.89
C[N@@H+]1C[C@@H]2CN(C(=O)C3=CC(C(=O)[O-])=NN3C3=CC=CC=C3)C[C@]2(C)C1	REAL300004278431	0	48	0.0	-80.58	377.35	9.17	-71.41
C[N@H+]1C[C@@H]2CN(C(=O)C3=CC(C(=O)[O-])=NN3C3=CC=CC=C3)C[C@]2(C)C1	REAL300004278431	1	48	0.0	-66.84	370.51	9.78	-57.06
C[N@@H+]1C[C@@H]2CN(C(=O)CCC3=CC=CC=C3C(=O)[O-])C[C@]2(C)C1	REAL300004278432	0	47	0.0	-78.89	356.15	9.63	-69.26
C[N@H+]1C[C@@H]2CN(C(=O)CCC3=CC=CC=C3C(=O)[O-])C[C@]2(C)C1	REAL300004278432	1	47	0.0	-76.19	357.28	9.62	-66.57
CC1=CC(C(=O)N2C[C@H]3C[N@@H+](C)C[C@@]3(C)C2)=CC(C)=C1OCC(=O)[O-]	REAL300004278433	0	51	0.0	-74.04	391.53	9.79	-64.25
CC1=CC(C(=O)N2C[C@H]3C[N@H+](C)C[C@@]3(C)C2)=CC(C)=C1OCC(=O)[O-]	REAL300004278433	1	51	0.0	-82.70	388.47	9.78	-72.92
C[N@@H+]1C[C@@H]2CN(C(=O)CC3=CC=CC(C(=O)[O-])=C3)C[C@]2(C)C1	REAL300004278434	0	44	0.0	-88.87	344.80	9.07	-79.80
C[N@H+]1C[C@@H]2CN(C(=O)CC3=CC=CC(C(=O)[O-])=C3)C[C@]2(C)C1	REAL300004278434	1	44	0.0	-91.24	343.43	9.08	-82.16
C[N@@H+]1C[C@@H]2CN(C(=O)C3=CC=C(C(=O)[O-])C=C3F)C[C@]2(C)C1	REAL300004278435	0	41	0.0	-69.30	323.64	8.08	-61.22
C[N@H+]1C[C@@H]2CN(C(=O)C3=CC=C(C(=O)[O-])C=C3F)C[C@]2(C)C1	REAL300004278435	1	41	0.0	-71.26	322.80	8.04	-63.22
C[N@@H+]1C[C@@H]2CN(C(=O)CC3=CC=C(C(=O)[O-])C=C3)C[C@]2(C)C1	REAL300004278436	0	44	0.0	-92.79	343.35	9.08	-83.71
C[N@H+]1C[C@@H]2CN(C(=O)CC3=CC=C(C(=O)[O-])C=C3)C[C@]2(C)C1	REAL300004278436	1	44	0.0	-90.19	343.44	9.09	-81.10
CC1=NC(C(=O)N2C[C@H]3C[N@@H+](C)C[C@@]3(C)C2)=CC=C1C(=O)[O-]	REAL300004278437	0	43	0.0	-63.42	330.50	7.60	-55.82
CC1=NC(C(=O)N2C[C@H]3C[N@H+](C)C[C@@]3(C)C2)=CC=C1C(=O)[O-]	REAL300004278437	1	43	0.0	-70.93	330.13	7.63	-63.30
C[N@@H+]1C[C@@H]2CN(C(=O)C3=CC(Br)=CC(C(=O)[O-])=C3)C[C@]2(C)C1	REAL300004278438	0	41	0.0	-59.83	337.90	8.59	-51.24
C[N@H+]1C[C@@H]2CN(C(=O)C3=CC(Br)=CC(C(=O)[O-])=C3)C[C@]2(C)C1	REAL300004278438	1	41	0.0	-67.14	335.65	9.17	-57.97
C[N@@H+]1C[C@@H]2CN(C(=O)C3=CC=CC(CC(=O)[O-])=C3)C[C@]2(C)C1	REAL300004278439	0	44	0.0	-76.25	339.53	8.78	-67.47
C[N@H+]1C[C@@H]2CN(C(=O)C3=CC=CC(CC(=O)[O-])=C3)C[C@]2(C)C1	REAL300004278439	1	44	0.0	-88.65	339.79	8.77	-79.88
C[N@@H+]1C[C@@H]2CN(C(=O)C3=CC=CC=C3C3=CC=CC=C3C(=O)[O-])C[C@]2(C)C1	REAL300004278440	0	51	0.0	-91.00	380.86	11.96	-79.04
C[N@H+]1C[C@@H]2CN(C(=O)C3=CC=CC=C3C3=CC=CC=C3C(=O)[O-])C[C@]2(C)C1	REAL300004278440	1	51	0.0	-65.04	385.70	11.16	-53.88
CC1=COC(CC(=O)[O-])=C1C(=O)N1C[C@H]2C[N@@H+](C)C[C@@]2(C)C1	REAL300004278441	0	44	0.0	-64.52	345.65	7.83	-56.69
CC1=COC(CC(=O)[O-])=C1C(=O)N1C[C@H]2C[N@H+](C)C[C@@]2(C)C1	REAL300004278441	1	44	0.0	-40.85	341.62	7.73	-33.12
C[N@@H+]1C[C@@H]2CN(C(=O)CC3CCC(C(=O)[O-])CC3)C[C@]2(C)C1	REAL300004278442	0	50	0.0	-82.45	363.91	9.30	-73.15
C[N@H+]1C[C@@H]2CN(C(=O)CC3CCC(C(=O)[O-])CC3)C[C@]2(C)C1	REAL300004278442	1	50	0.0	-84.64	363.74	9.33	-75.31
C[N@@H+]1C[C@@H]2CN(C(=O)C34CCC(C(=O)[O-])(CC3)C4)C[C@]2(C)C1	REAL300004278443	0	48	0.0	-89.83	344.28	8.38	-81.45
C[N@H+]1C[C@@H]2CN(C(=O)C34CCC(C(=O)[O-])(CC3)C4)C[C@]2(C)C1	REAL300004278443	1	48	0.0	-89.18	343.23	8.44	-80.74
C[N@@H+]1C[C@@H]2CN(C(=O)C34CCC(C(=O)[O-])(CC3)CC4)C[C@]2(C)C1	REAL300004278444	0	51	0.0	-75.10	351.22	8.59	-66.51
C[N@H+]1C[C@@H]2CN(C(=O)C34CCC(C(=O)[O-])(CC3)CC4)C[C@]2(C)C1	REAL300004278444	1	51	0.0	-82.08	354.73	8.73	-73.35
C[N@@H+]1C[C@@H]2CN(C(=O)C3=CC=NC4=C(C(=O)[O-])C=NN43)C[C@]2(C)C1	REAL300004278445	0	43	0.0	-94.13	346.26	7.08	-87.05
C[N@H+]1C[C@@H]2CN(C(=O)C3=CC=NC4=C(C(=O)[O-])C=NN43)C[C@]2(C)C1	REAL300004278445	1	43	0.0	-82.28	347.06	7.08	-75.20
C[N@@H+]1C[C@@H]2CN(C(=O)C3=C(CC(=O)[O-])C4=CC=CC=C4N3)C[C@]2(C)C1	REAL300004278446	0	48	0.0	-74.30	367.72	9.24	-65.06
C[N@H+]1C[C@@H]2CN(C(=O)C3=C(CC(=O)[O-])C4=CC=CC=C4N3)C[C@]2(C)C1	REAL300004278446	1	48	0.0	-85.15	365.48	9.17	-75.98
C[N@@H+]1C[C@@H]2CN(C(=O)CC3CCCC4=CC=C(C(=O)[O-])C=C43)C[C@]2(C)C1	REAL300004278447	0	54	0.0	-77.85	397.18	11.25	-66.60
C[N@H+]1C[C@@H]2CN(C(=O)CC3CCCC4=CC=C(C(=O)[O-])C=C43)C[C@]2(C)C1	REAL300004278447	1	54	0.0	-78.43	399.23	11.29	-67.14
C[N@@H+]1C[C@@H]2CN(C(=O)C3=CC=C(C=CC(=O)[O-])O3)C[C@]2(C)C1	REAL300004278448	0	42	0.0	-69.34	334.98	8.00	-61.34
C[N@H+]1C[C@@H]2CN(C(=O)C3=CC=C(C=CC(=O)[O-])O3)C[C@]2(C)C1	REAL300004278448	1	42	0.0	-65.12	334.07	7.99	-57.13
C[N@@H+]1C[C@@H]2CN(C(=O)C3(C(=O)[O-])CC4(CCC4)C3)C[C@]2(C)C1	REAL300004278449	0	48	0.0	-63.21	344.49	8.75	-54.46
C[N@H+]1C[C@@H]2CN(C(=O)C3(C(=O)[O-])CC4(CCC4)C3)C[C@]2(C)C1	REAL300004278449	1	48	0.0	-64.19	345.89	8.76	-55.43
C[N@@H+]1C[C@@H]2CN(C(=O)C3=CC=C(OCC(=O)[O-])C=C3)C[C@]2(C)C1	REAL300004278450	0	45	0.0	-71.63	347.43	8.26	-63.37
C[N@H+]1C[C@@H]2CN(C(=O)C3=CC=C(OCC(=O)[O-])C=C3)C[C@]2(C)C1	REAL300004278450	1	45	0.0	-67.59	345.15	8.88	-58.71
C[N@@H+]1C[C@@H]2CN(C(=O)C3CC(C(=O)[O-])=NN3C3=CC=CC=C3)C[C@]2(C)C1	REAL300004278451	0	50	0.0	-89.14	386.95	8.92	-80.22
C[N@H+]1C[C@@H]2CN(C(=O)C3CC(C(=O)[O-])=NN3C3=CC=CC=C3)C[C@]2(C)C1	REAL300004278451	1	50	0.0	-89.77	385.57	8.91	-80.86
C[N@@H+]1C[C@@H]2CN(C(=O)C3=CC=C(CC(=O)[O-])C=C3)C[C@]2(C)C1	REAL300004278452	0	44	0.0	-71.59	338.59	8.75	-62.84
C[N@H+]1C[C@@H]2CN(C(=O)C3=CC=C(CC(=O)[O-])C=C3)C[C@]2(C)C1	REAL300004278452	1	44	0.0	-66.82	336.94	9.40	-57.42
C[N@@H+]1C[C@@H]2CN(C(=O)C3=CC=C(C=CC(=O)[O-])C=C3)C[C@]2(C)C1	REAL300004278453	0	45	0.0	-81.99	347.93	9.28	-72.71
C[N@H+]1C[C@@H]2CN(C(=O)C3=CC=C(C=CC(=O)[O-])C=C3)C[C@]2(C)C1	REAL300004278453	1	45	0.0	-72.01	346.24	9.90	-62.11
C[N@@H+]1C[C@@H]2CN(C(=O)C=CC3=CC(C(=O)[O-])=CO3)C[C@]2(C)C1	REAL300004278454	0	42	0.0	-74.33	337.81	7.81	-66.52
C[N@H+]1C[C@@H]2CN(C(=O)C=CC3=CC(C(=O)[O-])=CO3)C[C@]2(C)C1	REAL300004278454	1	42	0.0	-81.48	337.76	7.79	-73.69
C[N@@H+]1C[C@@H]2CN(C(=O)C3=CC=CC=C3CCC(=O)[O-])C[C@]2(C)C1	REAL300004278455	0	47	0.0	-69.63	355.47	9.47	-60.16
C[N@H+]1C[C@@H]2CN(C(=O)C3=CC=CC=C3CCC(=O)[O-])C[C@]2(C)C1	REAL300004278455	1	47	0.0	-72.46	355.33	9.41	-63.05
C[N@@H+]1C[C@@H]2CN(C(=O)COCC3=C(C(=O)[O-])N=CO3)C[C@]2(C)C1	REAL300004278456	0	44	0.0	-78.72	352.91	4.19	-74.53
C[N@H+]1C[C@@H]2CN(C(=O)COCC3=C(C(=O)[O-])N=CO3)C[C@]2(C)C1	REAL300004278456	1	44	0.0	-90.58	352.56	4.19	-86.39
C[N@@H+]1C[C@@H]2CN(C(=O)C=CC3=CC=C(C(=O)[O-])O3)C[C@]2(C)C1	REAL300004278457	0	42	0.0	-67.80	339.41	8.17	-59.63
C[N@H+]1C[C@@H]2CN(C(=O)C=CC3=CC=C(C(=O)[O-])O3)C[C@]2(C)C1	REAL300004278457	1	42	0.0	-71.50	337.06	8.17	-63.33
CC1=CC=C(C(=O)N2C[C@H]3C[N@@H+](C)C[C@@]3(C)C2)C=C1C(=O)[O-]	REAL300004278458	0	44	0.0	-79.12	336.24	8.60	-70.52
CC1=CC=C(C(=O)N2C[C@H]3C[N@H+](C)C[C@@]3(C)C2)C=C1C(=O)[O-]	REAL300004278458	1	44	0.0	-91.09	332.37	8.50	-82.59
CC1=NC=C(C(=O)[O-])C=C1C(=O)N1C[C@H]2C[N@@H+](C)C[C@@]2(C)C1	REAL300004278459	0	43	0.0	-65.07	332.92	6.91	-58.16
CC1=NC=C(C(=O)[O-])C=C1C(=O)N1C[C@H]2C[N@H+](C)C[C@@]2(C)C1	REAL300004278459	1	43	0.0	-52.55	328.86	7.44	-45.11
C[N@@H+]1C[C@@H]2CN(C(=O)CCCN3C=CC(C(=O)[O-])=N3)C[C@]2(C)C1	REAL300004278460	0	47	0.0	-97.71	369.76	7.96	-89.75
C[N@H+]1C[C@@H]2CN(C(=O)CCCN3C=CC(C(=O)[O-])=N3)C[C@]2(C)C1	REAL300004278460	1	47	0.0	-102.50	369.46	7.95	-94.55
C[N@@H+]1C[C@@H]2CN(C(=O)[C@H]3CC[C@@H](CCC(=O)[O-])O3)C[C@]2(C)C1	REAL300004278461	0	48	0.0	-84.87	361.14	8.21	-76.66
C[N@H+]1C[C@@H]2CN(C(=O)[C@H]3CC[C@@H](CCC(=O)[O-])O3)C[C@]2(C)C1	REAL300004278461	1	48	0.0	-91.29	360.69	8.24	-83.05
C[N@@H+]1C[C@@H]2CN(C(=O)CC[C@@H]3C[C@H](C(=O)[O-])CO3)C[C@]2(C)C1	REAL300004278462	0	48	0.0	-76.76	362.93	7.24	-69.52
C[N@H+]1C[C@@H]2CN(C(=O)CC[C@@H]3C[C@H](C(=O)[O-])CO3)C[C@]2(C)C1	REAL300004278462	1	48	0.0	-73.97	360.69	7.78	-66.19
C[N@@H+]1C[C@@H]2CN(C(=O)[C@@H]3C4C=CC(CC4)[C@@H]3C(=O)[O-])C[C@]2(C)C1	REAL300004278463	0	49	0.0	-63.81	335.24	9.64	-54.17
C[N@H+]1C[C@@H]2CN(C(=O)[C@@H]3C4C=CC(CC4)[C@@H]3C(=O)[O-])C[C@]2(C)C1	REAL300004278463	1	49	0.0	-63.03	333.90	9.59	-53.44
C[N@@H+]1C[C@@H]2CN(C(=O)C3(C(=O)[O-])CC3C3=CC=CC=C3)C[C@]2(C)C1	REAL300004278465	0	48	0.0	-66.33	362.03	9.97	-56.36
C[N@H+]1C[C@@H]2CN(C(=O)C3(C(=O)[O-])CC3C3=CC=CC=C3)C[C@]2(C)C1	REAL300004278465	1	48	0.0	-62.16	361.29	10.01	-52.15
C[N@@H+]1C[C@@H]2CN(C(=O)C3=C(CC(=O)[O-])C4=CC=CC=C4N3)C[C@]2(C)C1	REAL300004278466	0	48	0.0	-74.30	367.72	9.24	-65.06
C[N@H+]1C[C@@H]2CN(C(=O)C3=C(CC(=O)[O-])C4=CC=CC=C4N3)C[C@]2(C)C1	REAL300004278466	1	48	0.0	-85.15	365.48	9.17	-75.98
C[N@@H+]1C[C@@H]2CN(C(=O)CN3C=C(C(=O)[O-])C4=CC=CC=C43)C[C@]2(C)C1	REAL300004278467	0	48	0.0	-99.54	378.22	10.53	-89.01
C[N@H+]1C[C@@H]2CN(C(=O)CN3C=C(C(=O)[O-])C4=CC=CC=C43)C[C@]2(C)C1	REAL300004278467	1	48	0.0	-102.26	377.80	10.50	-91.76
CC1=CC=C(C(=O)[O-])C=C1C(=O)N1C[C@H]2C[N@@H+](C)C[C@@]2(C)C1	REAL300004278468	0	44	0.0	-68.56	336.96	8.67	-59.89
CC1=CC=C(C(=O)[O-])C=C1C(=O)N1C[C@H]2C[N@H+](C)C[C@@]2(C)C1	REAL300004278468	1	44	0.0	-62.82	332.92	9.27	-53.55
CC1=C(C(=O)[O-])C=NC=C1C(=O)N1C[C@H]2C[N@@H+](C)C[C@@]2(C)C1	REAL300004278469	0	43	0.0	-80.80	324.63	6.68	-74.12
CC1=C(C(=O)[O-])C=NC=C1C(=O)N1C[C@H]2C[N@H+](C)C[C@@]2(C)C1	REAL300004278469	1	43	0.0	-77.20	324.81	6.65	-70.55
CC1=CC(C(=O)[O-])=CC=C1C(=O)N1C[C@H]2C[N@@H+](C)C[C@@]2(C)C1	REAL300004278470	0	44	0.0	-71.08	336.48	8.70	-62.38
CC1=CC(C(=O)[O-])=CC=C1C(=O)N1C[C@H]2C[N@H+](C)C[C@@]2(C)C1	REAL300004278470	1	44	0.0	-75.82	335.24	8.60	-67.22
C[N@@H+]1C[C@@H]2CN(C(=O)C3=CC=C(C(=O)[O-])C=C3Cl)C[C@]2(C)C1	REAL300004278471	0	41	0.0	-68.24	332.30	8.51	-59.73
C[N@H+]1C[C@@H]2CN(C(=O)C3=CC=C(C(=O)[O-])C=C3Cl)C[C@]2(C)C1	REAL300004278471	1	41	0.0	-70.02	331.52	8.46	-61.56
C[N@@H+]1C[C@@H]2CN(C(=O)C3CC4(CC(C(=O)[O-])C4)C3)C[C@]2(C)C1	REAL300004278472	0	48	0.0	-80.94	358.83	9.21	-71.73
C[N@H+]1C[C@@H]2CN(C(=O)C3CC4(CC(C(=O)[O-])C4)C3)C[C@]2(C)C1	REAL300004278472	1	48	0.0	-75.95	359.41	9.21	-66.74
COC1=CC(C(=O)[O-])=NC(C(=O)N2C[C@H]3C[N@H+](C)C[C@@]3(C)C2)=C1	REAL300004278473	0	44	0.0	-54.67	343.03	6.33	-48.34
COC1=CC(C(=O)[O-])=NC(C(=O)N2C[C@H]3C[N@@H+](C)C[C@@]3(C)C2)=C1	REAL300004278473	1	44	0.0	-56.12	344.35	6.45	-49.67
C[N@@H+]1C[C@@H]2CN(C(=O)C3=CC=C(CCC(=O)[O-])C=C3)C[C@]2(C)C1	REAL300004278474	0	47	0.0	-71.79	359.99	9.55	-62.24
C[N@H+]1C[C@@H]2CN(C(=O)C3=CC=C(CCC(=O)[O-])C=C3)C[C@]2(C)C1	REAL300004278474	1	47	0.0	-67.35	358.33	10.20	-57.15
C[N@@H+]1C[C@@H]2CN(C(=O)C3CC4(C3)C(C(=O)[O-])C4(F)F)C[C@]2(C)C1	REAL300004278475	0	45	0.0	-68.56	351.61	8.82	-59.74
C[N@H+]1C[C@@H]2CN(C(=O)C3CC4(C3)C(C(=O)[O-])C4(F)F)C[C@]2(C)C1	REAL300004278475	1	45	0.0	-68.27	353.70	8.84	-59.43
CC1=C(C(=O)N2C[C@H]3C[N@@H+](C)C[C@@]3(C)C2)C=C(C(=O)[O-])S1	REAL300004278476	0	41	0.0	-69.62	326.95	7.86	-61.76
CC1=C(C(=O)N2C[C@H]3C[N@H+](C)C[C@@]3(C)C2)C=C(C(=O)[O-])S1	REAL300004278476	1	41	0.0	-61.22	321.73	7.79	-53.43
C[N@@H+]1C[C@@H]2CN(C(=O)C3=CC4=C(SC(C(=O)[O-])=C4)S3)C[C@]2(C)C1	REAL300004278477	0	41	0.0	-79.14	343.71	8.47	-70.67
C[N@H+]1C[C@@H]2CN(C(=O)C3=CC4=C(SC(C(=O)[O-])=C4)S3)C[C@]2(C)C1	REAL300004278477	1	41	0.0	-85.78	344.90	8.52	-77.26
COC1=CC(C(=O)[O-])=C(Cl)C(C(=O)N2C[C@H]3C[N@H+](C)C[C@@]3(C)C2)=C1	REAL300004278478	0	45	0.0	-63.20	355.36	8.29	-54.91
COC1=CC(C(=O)[O-])=C(Cl)C(C(=O)N2C[C@H]3C[N@@H+](C)C[C@@]3(C)C2)=C1	REAL300004278478	1	45	0.0	-70.39	357.45	7.67	-62.72
CC1=C(C(=O)[O-])C=CC(F)=C1C(=O)N1C[C@H]2C[N@@H+](C)C[C@@]2(C)C1	REAL300004278479	0	44	0.0	-68.16	343.70	8.68	-59.48
CC1=C(C(=O)[O-])C=CC(F)=C1C(=O)N1C[C@H]2C[N@H+](C)C[C@@]2(C)C1	REAL300004278479	1	44	0.0	-63.60	340.45	9.28	-54.32
C[N@@H+]1C[C@@H]2CN(C(=O)C3=CC4=C(C(=O)[O-])C=CC=C4S3)C[C@]2(C)C1	REAL300004278480	0	44	0.0	-84.54	350.35	9.23	-75.31
C[N@H+]1C[C@@H]2CN(C(=O)C3=CC4=C(C(=O)[O-])C=CC=C4S3)C[C@]2(C)C1	REAL300004278480	1	44	0.0	-96.89	350.27	9.21	-87.68
C[N@@H+]1C[C@@H]2CN(C(=O)CCC3=CC=CN=C3C(=O)[O-])C[C@]2(C)C1	REAL300004278481	0	46	0.0	-83.45	352.31	7.86	-75.59
C[N@H+]1C[C@@H]2CN(C(=O)CCC3=CC=CN=C3C(=O)[O-])C[C@]2(C)C1	REAL300004278481	1	46	0.0	-56.97	351.32	8.50	-48.47
C[N@@H+]1C[C@@H]2CN(C(=O)/C=C/C3=CC=C(C(=O)[O-])C=C3)C[C@]2(C)C1	REAL300004278482	0	45	0.0	-77.57	353.31	9.57	-68.00
C[N@H+]1C[C@@H]2CN(C(=O)/C=C/C3=CC=C(C(=O)[O-])C=C3)C[C@]2(C)C1	REAL300004278482	1	45	0.0	-84.21	353.24	9.56	-74.65
C[N@@H+]1C[C@@H]2CN(C(=O)C3(C(=O)[O-])CC4(CCC4)C3)C[C@]2(C)C1	REAL300004278483	0	48	0.0	-63.21	344.49	8.75	-54.46
C[N@H+]1C[C@@H]2CN(C(=O)C3(C(=O)[O-])CC4(CCC4)C3)C[C@]2(C)C1	REAL300004278483	1	48	0.0	-64.19	345.89	8.76	-55.43
C[N@@H+]1C[C@@H]2CN(C(=O)C3=CC4=C(N3)C(C(=O)[O-])=CS4)C[C@]2(C)C1	REAL300004278484	0	42	0.0	-63.02	340.64	7.54	-55.48
C[N@H+]1C[C@@H]2CN(C(=O)C3=CC4=C(N3)C(C(=O)[O-])=CS4)C[C@]2(C)C1	REAL300004278484	1	42	0.0	-61.86	338.53	7.48	-54.38
C[N@@H+]1C[C@@H]2CN(C(=O)C3=CC4=C(C=C(C(=O)[O-])S4)N3)C[C@]2(C)C1	REAL300004278485	0	42	0.0	-73.19	341.06	7.67	-65.52
C[N@H+]1C[C@@H]2CN(C(=O)C3=CC4=C(C=C(C(=O)[O-])S4)N3)C[C@]2(C)C1	REAL300004278485	1	42	0.0	-76.33	338.72	7.62	-68.71
C[N@@H+]1C[C@@H]2CN(C(=O)C3=CC4=C(N3)C(C(=O)[O-])=CO4)C[C@]2(C)C1	REAL300004278486	0	42	0.0	-71.04	330.68	6.63	-64.41
C[N@H+]1C[C@@H]2CN(C(=O)C3=CC4=C(N3)C(C(=O)[O-])=CO4)C[C@]2(C)C1	REAL300004278486	1	42	0.0	-63.87	329.87	6.62	-57.25
CC1=C(C(=O)[O-])C=CC=C1C(=O)N1C[C@H]2C[N@@H+](C)C[C@@]2(C)C1	REAL300004278487	0	44	0.0	-88.64	329.23	8.51	-80.13
CC1=C(C(=O)[O-])C=CC=C1C(=O)N1C[C@H]2C[N@H+](C)C[C@@]2(C)C1	REAL300004278487	1	44	0.0	-86.74	330.30	8.49	-78.25
C[N@@H+]1C[C@@H]2CN(C(=O)C=CC3=CC=C(C(=O)[O-])N=C3)C[C@]2(C)C1	REAL300004278488	0	44	0.0	-84.90	347.71	7.78	-77.12
C[N@H+]1C[C@@H]2CN(C(=O)C=CC3=CC=C(C(=O)[O-])N=C3)C[C@]2(C)C1	REAL300004278488	1	44	0.0	-84.73	349.05	7.77	-76.96
C[N@@H+]1C[C@@H]2CN(C(=O)[C@@H]3[C@H]4CC[C@H](O4)[C@@H]3C(=O)[O-])C[C@]2(C)C1	REAL300004278489	0	46	0.0	-85.29	337.31	7.02	-78.27
C[N@H+]1C[C@@H]2CN(C(=O)[C@@H]3[C@H]4CC[C@H](O4)[C@@H]3C(=O)[O-])C[C@]2(C)C1	REAL300004278489	1	46	0.0	-78.76	336.36	7.49	-71.27
C[N@@H+]1C[C@@H]2CN(C(=O)C3=CC=CC4=C(C(=O)[O-])C=CC=C34)C[C@]2(C)C1	REAL300004278490	0	47	0.0	-78.60	355.44	10.02	-68.58
C[N@H+]1C[C@@H]2CN(C(=O)C3=CC=CC4=C(C(=O)[O-])C=CC=C34)C[C@]2(C)C1	REAL300004278490	1	47	0.0	-87.28	354.81	10.06	-77.22
CC1=CC(C(=O)[O-])=CC=C1CC(=O)N1C[C@H]2C[N@@H+](C)C[C@@]2(C)C1	REAL300004278491	0	47	0.0	-90.11	360.35	9.50	-80.61
CC1=CC(C(=O)[O-])=CC=C1CC(=O)N1C[C@H]2C[N@H+](C)C[C@@]2(C)C1	REAL300004278491	1	47	0.0	-94.36	361.35	9.52	-84.84
C[N@@H+]1C[C@@H]2CN(C(=O)CC3=CC(C(=O)[O-])=CS3)C[C@]2(C)C1	REAL300004278492	0	41	0.0	-81.25	335.17	8.17	-73.08
C[N@H+]1C[C@@H]2CN(C(=O)CC3=CC(C(=O)[O-])=CS3)C[C@]2(C)C1	REAL300004278492	1	41	0.0	-88.88	336.09	8.19	-80.69
C[N@@H+]1C[C@@H]2CN(C(=O)CC3=CC=C(C(=O)[O-])C(F)=C3)C[C@]2(C)C1	REAL300004278493	0	44	0.0	-94.36	347.15	9.03	-85.33
C[N@H+]1C[C@@H]2CN(C(=O)CC3=CC=C(C(=O)[O-])C(F)=C3)C[C@]2(C)C1	REAL300004278493	1	44	0.0	-92.56	347.97	9.11	-83.45
C[N@@H+]1C[C@@H]2CN(C(=O)C3=C4CCCCC4=C(C(=O)[O-])S3)C[C@]2(C)C1	REAL300004278494	0	48	0.0	-68.52	363.64	9.49	-59.03
C[N@H+]1C[C@@H]2CN(C(=O)C3=C4CCCCC4=C(C(=O)[O-])S3)C[C@]2(C)C1	REAL300004278494	1	48	0.0	-68.59	361.88	9.55	-59.04
C[N@@H+]1C[C@@H]2CN(C(=O)C34CCC(C(=O)[O-])(CC3)CC4)C[C@]2(C)C1	REAL300004278495	0	51	0.0	-75.10	351.22	8.59	-66.51
C[N@H+]1C[C@@H]2CN(C(=O)C34CCC(C(=O)[O-])(CC3)CC4)C[C@]2(C)C1	REAL300004278495	1	51	0.0	-82.08	354.73	8.73	-73.35
O=C(C[N@H+]1CCCC(C(=O)[O-])C1)NC(CN1CCOCC1)C1=CC=CC=C1	REAL300004278563	0	56	0.0	-49.43	418.67	7.28	-42.15
O=C(C[N@@H+]1CCCC(C(=O)[O-])C1)NC(CN1CCOCC1)C1=CC=CC=C1	REAL300004278563	1	56	0.0	-49.33	423.67	7.21	-42.12
CC[NH+](CC)CC1=CC=CC=C1CNC(=O)C1=CC=C(C(=O)[O-])C=C1	REAL300004278600	0	49	0.0	-67.42	378.23	10.38	-57.04
CC[NH+](CC)CC1=CC=CC=C1CNC(=O)C1=CC=CC(OCC(=O)[O-])=C1	REAL300004278601	0	53	0.0	-72.66	409.32	10.65	-62.01
CC[NH+](CC)CC1=CC=CC=C1CNC(=O)C1=CC=CC(C(=O)[O-])=C1	REAL300004278602	0	49	0.0	-75.89	382.05	10.71	-65.18
CC[NH+](CC)CC1=CC=CC=C1CNC(=O)C1=CC=C(C(=O)[O-])S1	REAL300004278603	0	46	0.0	-60.93	372.53	9.54	-51.39
CC[NH+](CC)CC1=CC=CC=C1CNC(=O)C1=CC=CC(C(=O)[O-])=N1	REAL300004278604	0	48	0.0	-56.27	376.40	8.64	-47.63
CC[NH+](CC)CC1=CC=CC=C1CNC(=O)CCC1=CC=C(C(=O)[O-])C=C1	REAL300004278605	0	55	0.0	-74.68	428.04	12.19	-62.49
CC[NH+](CC)CC1=CC=CC=C1CNC(=O)C1=CC=NC(C(=O)[O-])=C1	REAL300004278606	0	48	0.0	-77.21	374.33	8.61	-68.60
CC[NH+](CC)CC1=CC=CC=C1CNC(=O)C=CC1=CC=C(C(=O)[O-])C=C1	REAL300004278607	0	53	0.0	-72.64	412.76	11.56	-61.08
CC[NH+](CC)CC1=CC=CC=C1CNC(=O)C1=CC(C(=O)[O-])=CC([N+](=O)[O-])=C1	REAL300004278608	0	51	0.0	-67.73	410.86	11.32	-56.41
CC[NH+](CC)CC1=CC=CC=C1CNC(=O)C1=CC(C(=O)[O-])=CC([N+](=O)[O-])=C1	REAL300004278609	0	51	0.0	-67.73	410.86	11.32	-56.41
CC[NH+](CC)CC1=CC=CC=C1CNC(=O)C1=CC=C(C(=O)[O-])O1	REAL300004278610	0	46	0.0	-57.26	368.48	9.10	-48.16
CC[NH+](CC)CC1=CC=CC=C1CNC(=O)CCC1=CC=CC=C1C(=O)[O-]	REAL300004278611	0	55	0.0	-55.43	419.07	11.94	-43.49
CC[NH+](CC)CC1=CC=CC=C1CNC(=O)C1=CC(C)=C(OCC(=O)[O-])C(C)=C1	REAL300004278612	0	59	0.0	-70.82	457.53	12.49	-58.33
CC[NH+](CC)CC1=CC=CC=C1CNC(=O)CC1=CC=CC(C(=O)[O-])=C1	REAL300004278613	0	52	0.0	-71.64	406.65	11.39	-60.25
CC[NH+](CC)CC1=CC=CC=C1CNC(=O)C1(C(=O)[O-])CC1	REAL300004278614	0	46	0.0	-52.51	350.82	8.93	-43.58
CC[NH+](CC)CC1=CC=CC=C1CNC(=O)C1(C(=O)[O-])CC1	REAL300004278615	0	46	0.0	-52.51	350.82	8.93	-43.58
CC[NH+](CC)CC1=CC=CC=C1CNC(=O)C1CCCC(C(=O)[O-])C1	REAL300004278616	0	55	0.0	-76.33	397.41	10.48	-65.85
CC[NH+](CC)CC1=CC=CC=C1CNC(=O)C1=CC=C(C(=O)[O-])N=C1	REAL300004278617	0	48	0.0	-68.30	377.78	8.98	-59.32
CC[NH+](CC)CC1=CC=CC=C1CNC(=O)C1=CC=C(C(=O)[O-])C=N1	REAL300004278618	0	48	0.0	-59.29	379.45	8.97	-50.32
CC[NH+](CC)CC1=CC=CC=C1CNC(=O)CC(C)(C)CC(=O)[O-]	REAL300004278619	0	54	0.0	-67.13	391.14	10.13	-57.00
CC[NH+](CC)CC1=CC=CC=C1CNC(=O)C1=CC=C(C(=O)[O-])C=C1F	REAL300004278620	0	49	0.0	-66.95	382.81	10.44	-56.51
CC[NH+](CC)CC1=CC=CC=C1CNC(=O)C1=CN=C(C(=O)[O-])C=N1	REAL300004278621	0	47	0.0	-60.91	371.27	6.77	-54.14
CC[NH+](CC)CC1=CC=CC=C1CNC(=O)[C@H]1CC[C@H](C(=O)[O-])CC1	REAL300004278622	0	55	0.0	-67.70	404.36	10.62	-57.08
CC[NH+](CC)CC1=CC=CC=C1CNC(=O)C1CCC(C(=O)[O-])CC1	REAL300004278623	0	55	0.0	-67.64	404.36	10.62	-57.02
CC[NH+](CC)CC1=CC=CC=C1CNC(=O)CC1=CC=C(C(=O)[O-])C=C1	REAL300004278624	0	52	0.0	-78.95	402.91	11.06	-67.89
CC[NH+](CC)CC1=CC=CC=C1CNC(=O)CN1C=C(C(=O)[O-])N=N1	REAL300004278625	0	48	0.0	-80.61	384.25	7.31	-73.30
CC[NH+](CC)CC1=CC=CC=C1CNC(=O)C1=CC=C(C(=O)[O-])C(C)=N1	REAL300004278626	0	51	0.0	-58.28	391.91	9.16	-49.12
CC[NH+](CC)CC1=CC=CC=C1CNC(=O)C1=CC=C(C(=O)[O-])C=C1	REAL300004278627	0	49	0.0	-67.42	378.23	10.38	-57.04
CC[NH+](CC)CC1=CC=CC=C1CNC(=O)[C@H]1CC[C@@H](C(=O)[O-])C1	REAL300004278628	0	52	0.0	-73.14	386.71	9.95	-63.19
CC[NH+](CC)CC1=CC=CC=C1CNC(=O)C1=CC=CC(CC(=O)[O-])=C1	REAL300004278629	0	52	0.0	-67.83	404.64	11.42	-56.41
CC[NH+](CC)CC1=CC=CC=C1CNC(=O)C1=C(CC(=O)[O-])OC=C1	REAL300004278630	0	49	0.0	-62.24	380.69	9.28	-52.96
CC[NH+](CC)CC1=CC=CC=C1CNC(=O)C1=C(CC(=O)[O-])OC=C1C	REAL300004278631	0	52	0.0	-40.57	407.54	9.91	-30.66
CC[NH+](CC)CC1=CC=CC=C1CNC(=O)C1=CC(C(=O)[O-])=CC=N1	REAL300004278632	0	48	0.0	-65.25	380.05	8.95	-56.30
CC[NH+](CC)CC1=CC=CC=C1CNC(=O)C12CC(C(=O)[O-])(C1)C2	REAL300004278633	0	50	0.0	-65.36	381.42	9.96	-55.40
CC[NH+](CC)CC1=CC=CC=C1CNC(=O)C1(C(=O)[O-])CCC1	REAL300004278634	0	49	0.0	-56.80	368.62	9.75	-47.05
CC[NH+](CC)CC1=CC=CC=C1CNC(=O)C(C)(C)C(=O)[O-]	REAL300004278635	0	48	0.0	-66.27	357.99	9.63	-56.64
CC[NH+](CC)CC1=CC=CC=C1CNC(=O)CC1CCC(C(=O)[O-])CC1	REAL300004278636	0	58	0.0	-74.80	426.78	11.64	-63.16
CC[NH+](CC)CC1=CC=CC=C1CNC(=O)C12CCC(C(=O)[O-])(CC1)C2	REAL300004278637	0	56	0.0	-75.78	416.02	11.08	-64.70
CC[NH+](CC)CC1=CC=CC=C1CNC(=O)C12CCC(C(=O)[O-])(CC1)CC2	REAL300004278638	0	59	0.0	-70.54	421.73	11.28	-59.26
CC[NH+](CC)CC1=CC=CC=C1CNC(=O)CC(C)(C)CC(=O)[O-]	REAL300004278639	0	54	0.0	-67.13	391.14	10.13	-57.00
CC[NH+](CC)CC1=CC=CC=C1CNC(=O)CCCC(=O)[O-]	REAL300004278640	0	48	0.0	-69.47	368.78	9.31	-60.16
CC[NH+](CC)CC1=CC=CC=C1CNC(=O)CC(C)CC(=O)[O-]	REAL300004278641	0	51	0.0	-69.41	381.39	9.75	-59.66
CC[NH+](CC)CC1=CC=CC=C1CNC(=O)C1=CC=NC2=C(C(=O)[O-])C=NN21	REAL300004278642	0	51	0.0	-70.16	400.10	9.68	-60.48
CC[NH+](CC)CC1=CC=CC=C1CNC(=O)C1=C(CC(=O)[O-])C2=CC=CC=C2N1	REAL300004278643	0	56	0.0	-69.62	434.13	11.40	-58.22
CC[NH+](CC)CC1=CC=CC=C1CNC(=O)C1=NOC(C(=O)[O-])=C1	REAL300004278644	0	45	0.0	-57.04	362.80	8.28	-48.76
CC[NH+](CC)CC1=CC=CC=C1CNC(=O)C1(C(=O)[O-])CCCC1	REAL300004278645	0	52	0.0	-61.17	384.92	10.31	-50.86
CC[NH+](CC)CC1=CC=CC=C1CNC(=O)C1=C(C)OC(C(=O)[O-])=C1	REAL300004278646	0	49	0.0	-60.93	381.42	9.52	-51.41
CC[NH+](CC)CC1=CC=CC=C1CNC(=O)C1=CC(C)=C(C(=O)[O-])O1	REAL300004278647	0	49	0.0	-57.57	386.39	9.68	-47.89
CC[NH+](CC)CC1=CC=CC=C1CNC(=O)CN1C=C(C(=O)[O-])C=N1	REAL300004278648	0	49	0.0	-76.47	388.72	8.86	-67.61
CC[NH+](CC)CC1=CC=CC=C1CNC(=O)C1=CC=C(C=CC(=O)[O-])O1	REAL300004278649	0	50	0.0	-61.19	397.79	9.96	-51.23
CC[NH+](CC)CC1=CC=CC=C1CNC(=O)C1(C(=O)[O-])CC2(CCC2)C1	REAL300004278650	0	56	0.0	-57.04	413.07	11.40	-45.64
CC[NH+](CC)CC1=CC=CC=C1CNC(=O)C1=CC=C(OCC(=O)[O-])C=C1	REAL300004278651	0	53	0.0	-67.60	409.24	10.66	-56.94
CC[NH+](CC)CC1=CC=CC=C1CNC(=O)CCSCC(=O)[O-]	REAL300004278652	0	49	0.0	-65.35	388.07	9.57	-55.78
CC[NH+](CC)CC1=CC=CC=C1CNC(=O)C1=CC=C(C(=O)[O-])C=N1	REAL300004278653	0	48	0.0	-59.29	379.45	8.97	-50.32
CC[NH+](CC)CC1=CC=CC=C1CNC(=O)COCC(=O)[O-]	REAL300004278654	0	46	0.0	-69.54	357.17	8.23	-61.31
CC[NH+](CC)CC1=CC=CC=C1CNC(=O)C1=CC(C(=O)[O-])=NN1C	REAL300004278655	0	49	0.0	-66.95	384.04	8.44	-58.51
CC[NH+](CC)CC1=CC=CC=C1CNC(=O)[C@H]1C[C@@H](C)[C@H](C(=O)[O-])O1	REAL300004278656	0	53	0.0	-68.48	400.57	9.89	-58.59
CC[NH+](CC)CC1=CC=CC=C1CNC(=O)C(C)(C)CCC(=O)[O-]	REAL300004278657	0	54	0.0	-69.91	396.20	9.93	-59.98
CC[NH+](CC)CC1=CC=CC=C1CNC(=O)C1=CC=C(CC(=O)[O-])C=C1	REAL300004278658	0	52	0.0	-63.07	404.22	11.49	-51.58
CC[NH+](CC)CC1=CC=CC=C1CNC(=O)C1=CC=C(C=CC(=O)[O-])C=C1	REAL300004278659	0	53	0.0	-69.77	410.32	11.67	-58.10
CC[NH+](CC)CC1=CC=CC=C1CNC(=O)C=CC1=CC(C(=O)[O-])=CO1	REAL300004278660	0	50	0.0	-69.37	401.05	10.15	-59.22
CC[NH+](CC)CC1=CC=CC=C1CNC(=O)C1=CC=CC=C1CCC(=O)[O-]	REAL300004278661	0	55	0.0	-68.95	411.77	11.83	-57.12
CC[NH+](CC)CC1=CC=CC=C1CNC(=O)COCC1=C(C(=O)[O-])N=CO1	REAL300004278662	0	52	0.0	-72.30	415.22	6.40	-65.90
CC[NH+](CC)CC1=CC=CC=C1CNC(=O)C=CC1=CC=C(C(=O)[O-])O1	REAL300004278663	0	50	0.0	-65.65	402.58	10.50	-55.15
CC[NH+](CC)CC1=CC=CC=C1CNC(=O)[C@H]1CC[C@@H](C(=O)[O-])C1	REAL300004278664	0	52	0.0	-73.14	386.71	9.95	-63.19
CC[NH+](CC)CC1=CC=CC=C1CNC(=O)C1=CC=C(C)C(C(=O)[O-])=C1	REAL300004278665	0	52	0.0	-75.33	397.94	11.21	-64.12
CC[NH+](CC)CC1=CC=CC=C1CNC(=O)C1=CN=CC(C(=O)[O-])=C1	REAL300004278666	0	48	0.0	-68.68	377.07	8.97	-59.71
CC[NH+](CC)CC1=CC=CC=C1CNC(=O)C1=CC(C(=O)[O-])=CN=C1C	REAL300004278667	0	51	0.0	-56.02	393.18	9.61	-46.41
CC[NH+](CC)CC1=CC=CC=C1CNC(=O)CN1C=CC(C(=O)[O-])=N1	REAL300004278668	0	49	0.0	-88.44	384.31	8.56	-79.88
CC[NH+](CC)CC1=CC=CC=C1CNC(=O)CCCN1C=CC(C(=O)[O-])=N1	REAL300004278669	0	55	0.0	-88.31	427.92	9.92	-78.39
CC[NH+](CC)CC1=CC=CC=C1CNC(=O)[C@H]1CC[C@H]1C(=O)[O-]	REAL300004278670	0	49	0.0	-47.36	360.62	10.08	-37.28
CC[NH+](CC)CC1=CC=CC=C1CNC(=O)[C@H]1CC[C@@H](CCC(=O)[O-])O1	REAL300004278671	0	56	0.0	-75.35	426.20	10.57	-64.78
CC[NH+](CC)CC1=CC=CC=C1CNC(=O)CC[C@@H]1C[C@H](C(=O)[O-])CO1	REAL300004278672	0	56	0.0	-69.85	421.04	9.17	-60.68
CC[NH+](CC)CC1=CC=CC=C1CNC(=O)[C@H]1CC[C@H]1C(=O)[O-]	REAL300004278673	0	49	0.0	-47.36	360.62	10.08	-37.28
CC[NH+](CC)CC1=CC=CC=C1CNC(=O)[C@H]1C[C@H]1C(=O)[O-]	REAL300004278674	0	46	0.0	-72.79	356.52	9.08	-63.71
CC[NH+](CC)CC1=CC=CC=C1CNC(=O)C1=C(C)C=C(C(=O)[O-])O1	REAL300004278675	0	49	0.0	-56.90	382.47	9.45	-47.45
CC[NH+](CC)CC1=CC=CC=C1CNC(=O)[C@@H]1C2C=CC(CC2)[C@@H]1C(=O)[O-]	REAL300004278676	0	57	0.0	-58.05	405.44	12.01	-46.04
CCC(C(=O)[O-])C(=O)NCC1=CC=CC=C1C[NH+](CC)CC	REAL300004278677	0	48	0.0	-44.94	366.80	9.14	-35.80
CC[NH+](CC)CC1=CC=CC=C1CNC(=O)C(C(=O)[O-])C(C)C	REAL300004278678	0	51	0.0	-43.65	379.10	9.38	-34.27
CC[NH+](CC)CC1=CC=CC=C1CNC(=O)[C@H]1CCCC[C@H]1C(=O)[O-]	REAL300004278679	0	55	0.0	-60.14	395.86	11.38	-48.76
CC[NH+](CC)CC1=CC=CC=C1CNC(=O)CN1CCCC(C(=O)[O-])C1	REAL300004278680	1	57	0.0	-65.30	421.22	8.76	-56.54
CC[NH+](CC)CC1=CC=CC=C1CNC(=O)[C@@H]1C[C@H]1C(=O)[O-]	REAL300004278681	0	46	0.0	-65.21	354.56	8.91	-56.30
CC[NH+](CC)CC1=CC=CC=C1CNC(=O)C1(C(=O)[O-])CC1C1=CC=CC=C1	REAL300004278682	0	56	0.0	-42.89	421.91	12.53	-30.36
CC[NH+](CC)CC1=CC=CC=C1CNC(=O)C1=C(CC(=O)[O-])C2=CC=CC=C2N1	REAL300004278683	0	56	0.0	-69.62	434.13	11.40	-58.22
CC[NH+](CC)CC1=CC=CC=C1CNC(=O)CN1C=C(C(=O)[O-])C2=CC=CC=C21	REAL300004278684	0	56	0.0	-91.17	436.26	12.50	-78.67
CC[NH+](CC)CC1=CC=CC=C1CNC(=O)C1CC2(CC2C(=O)[O-])C1	REAL300004278685	0	53	0.0	-71.33	399.31	10.70	-60.63
CC[NH+](CC)CC1=CC=CC=C1CNC(=O)[C@H]1C[C@@H](C(=O)[O-])C1	REAL300004278686	0	49	0.0	-62.96	370.33	9.38	-53.58
CC[NH+](CC)CC1=CC=CC=C1CNC(=O)[C@H]1C[C@]1(C(=O)[O-])C(C)C	REAL300004278687	0	55	0.0	-71.80	412.08	11.86	-59.94
CC[NH+](CC)CC1=CC=CC=C1CNC(=O)C1=CC(C(=O)[O-])=CC=C1C	REAL300004278688	0	52	0.0	-57.33	397.76	11.40	-45.93
CC[NH+](CC)CC1=CC=CC=C1CNC(=O)C1CC(C)(C(=O)[O-])C1	REAL300004278689	0	52	0.0	-62.34	387.41	9.78	-52.56
CC[NH+](CC)CC1=CC=CC=C1CNC(=O)C1=C(C(=O)[O-])SC=C1	REAL300004278690	0	46	0.0	-69.94	368.78	10.74	-59.20
CC[NH+](CC)CC1=CC=CC=C1CNC(=O)C1=CC(C(=O)[O-])=NN1	REAL300004278691	0	46	0.0	-70.90	362.10	6.79	-64.11
CC[NH+](CC)CC1=CC=CC=C1CNC(=O)C1=CN=CC(C(=O)[O-])=C1C	REAL300004278692	0	51	0.0	-66.46	387.28	9.55	-56.91
CCCC(C(=O)[O-])C(=O)NCC1=CC=CC=C1C[NH+](CC)CC	REAL300004278693	0	51	0.0	-41.10	380.84	9.86	-31.24
CC[NH+](CC)CC1=CC=CC=C1CNC(=O)C1=CC=C(C(=O)[O-])C=C1C	REAL300004278694	0	52	0.0	-68.67	397.76	11.41	-57.26
CC[NH+](CC)CC1=CC=CC=C1CNC(=O)C1=CC=C(C(=O)[O-])C=C1Cl	REAL300004278695	0	49	0.0	-66.04	390.77	10.87	-55.17
CC[NH+](CC)CC1=CC=CC=C1CNC(=O)C1CC2(CC(C(=O)[O-])C2)C1	REAL300004278696	0	56	0.0	-71.25	423.35	11.49	-59.76
CC[NH+](CC)CC1=CC=CC=C1CNC(=O)C1=CC(OC)=CC(C(=O)[O-])=N1	REAL300004278697	0	52	0.0	-55.17	410.30	8.26	-46.91
CC[NH+](CC)CC1=CC=CC=C1CNC(=O)C1=CC=C(C(=O)[O-])N1C	REAL300004278698	0	50	0.0	-67.97	384.89	9.86	-58.11
CC[NH+](CC)CC1=CC=CC=C1CNC(=O)C1(C(=O)[O-])CC=CC1	REAL300004278699	0	50	0.0	-59.87	379.11	10.20	-49.67
CC[NH+](CC)CC1=CC=CC=C1CNC(=O)C1=CC=C(CCC(=O)[O-])C=C1	REAL300004278700	0	55	0.0	-66.48	421.82	11.96	-54.52
CC[NH+](CC)CC1=CC=CC=C1CNC(=O)C1=C(C(=O)[O-])C(C)=NN1	REAL300004278701	0	49	0.0	-68.04	377.97	8.47	-59.57
CC[NH+](CC)CC1=CC=CC=C1CNC(=O)CC1(CC(=O)[O-])CC1	REAL300004278702	0	52	0.0	-66.80	392.64	10.59	-56.21
CC[NH+](CC)CC1=CC=CC=C1CNC(=O)C1CC2(C1)C(C(=O)[O-])C2(F)F	REAL300004278703	0	53	0.0	-69.17	412.31	10.88	-58.29
CC[NH+](CC)CC1=CC=CC=C1CNC(=O)C1=CSC(C(=O)[O-])=N1	REAL300004278704	0	45	0.0	-54.73	372.12	7.80	-46.93
CC[NH+](CC)CC1=CC=CC=C1CNC(=O)C(OC)C(=O)[O-]	REAL300004278705	0	46	0.0	-47.57	358.02	8.41	-39.16
CC[NH+](CC)CC1=CC=CC=C1CNC(=O)[C@@]1(C)C[C@H]1C(=O)[O-]	REAL300004278706	0	49	0.0	-69.97	368.02	10.49	-59.48
CC[NH+](CC)CC1=CC=CC=C1CNC(=O)C1=C(C)SC(C(=O)[O-])=C1	REAL300004278707	0	49	0.0	-59.22	392.88	10.50	-48.72
CC[NH+](CC)CC1=CC=CC=C1CNC(=O)C1=C(F)C=CC(C(=O)[O-])=C1C	REAL300004278708	0	52	0.0	-58.51	406.13	10.88	-47.63
CC[NH+](CC)CC1=CC=CC=C1CNC(=O)C1=CC2=C(C(=O)[O-])C=CC=C2S1	REAL300004278709	0	52	0.0	-73.09	413.41	11.64	-61.45
CC[NH+](CC)CC1=CC=CC=C1CNC(=O)CCC1=CC=CN=C1C(=O)[O-]	REAL300004278710	0	54	0.0	-75.53	415.83	10.18	-65.35
CC[NH+](CC)CC1=CC=CC=C1CNC(=O)C12CC(C(=O)[O-])(C1)CO2	REAL300004278711	0	51	0.0	-61.90	392.00	8.35	-53.55
CC[NH+](CC)CC1=CC=CC=C1CNC(=O)/C=C/C1=CC=C(C(=O)[O-])C=C1	REAL300004278712	0	53	0.0	-72.66	412.76	11.56	-61.10
CC[NH+](CC)CC1=CC=CC=C1CNC(=O)C1(C(=O)[O-])CC1C	REAL300004278713	0	49	0.0	-42.71	364.72	9.65	-33.06
CC[NH+](CC)CC1=CC=CC=C1CNC(=O)C1(C(=O)[O-])CC2(CCC2)C1	REAL300004278714	0	56	0.0	-57.04	413.07	11.40	-45.64
CC[NH+](CC)CC1=CC=CC=C1CNC(=O)C1=C(C(=O)[O-])C=NN1C	REAL300004278715	0	49	0.0	-73.60	383.05	7.77	-65.83
CC[NH+](CC)CC1=CC=CC=C1CNC(=O)C1=CC2=C(N1)C(C(=O)[O-])=CS2	REAL300004278716	0	50	0.0	-60.44	407.62	9.66	-50.78
CC[NH+](CC)CC1=CC=CC=C1CNC(=O)C1=CC2=C(C=C(C(=O)[O-])S2)N1	REAL300004278717	0	50	0.0	-70.61	408.00	9.81	-60.80
CC[NH+](CC)CC1=CC=CC=C1CNC(=O)C1=CC2=C(N1)C(C(=O)[O-])=CO2	REAL300004278718	0	50	0.0	-61.74	398.97	8.79	-52.95
CC[NH+](CC)CC1=CC=CC=C1CNC(=O)C1=CC=CC(C(=O)[O-])=C1C	REAL300004278719	0	52	0.0	-72.74	386.47	10.86	-61.88
CC[NH+](CC)CC1=CC=CC=C1CNC(=O)C=CC1=CC=C(C(=O)[O-])N=C1	REAL300004278720	0	52	0.0	-74.21	408.53	9.79	-64.42
C=C1CCC1(C(=O)[O-])C(=O)NCC1=CC=CC=C1C[NH+](CC)CC	REAL300004278721	0	50	0.0	-57.25	382.60	10.08	-47.17
CC[NH+](CC)CC1=CC=CC=C1CNC(=O)C1=CC(C(=O)[O-])=CS1	REAL300004278722	0	46	0.0	-70.22	371.50	9.37	-60.85
CC[NH+](CC)CC1=CC=CC=C1CNC(=O)[C@@H]1[C@H]2CC[C@H](O2)[C@@H]1C(=O)[O-]	REAL300004278723	0	54	0.0	-70.79	397.25	8.94	-61.85
CC[NH+](CC)CC1=CC=CC=C1CNC(=O)C1=CC=CC2=C(C(=O)[O-])C=CC=C12	REAL300004278724	0	55	0.0	-74.40	412.83	12.43	-61.97
CC[NH+](CC)CC1=CC=CC=C1CNC(=O)[C@@]1(C(C)C)C[C@H]1C(=O)[O-]	REAL300004278725	0	55	0.0	-45.48	407.60	10.53	-34.95
CC[NH+](CC)CC1=CC=CC=C1CNC(=O)CC1=CC=C(C(=O)[O-])C=C1C	REAL300004278726	0	55	0.0	-81.30	419.61	11.51	-69.79
CC[NH+](CC)CC1=CC=CC=C1CNC(=O)CC1=CC(C(=O)[O-])=CS1	REAL300004278727	0	49	0.0	-72.61	398.66	10.47	-62.14
CC[NH+](CC)CC1=CC=CC=C1CNC(=O)CC1=CC=C(C(=O)[O-])C(F)=C1	REAL300004278728	0	52	0.0	-81.24	407.45	11.08	-70.16
CC[NH+](CC)CC1=CC=CC=C1CNC(=O)[C@H]1[C@@H](C(=O)[O-])C1(C)C	REAL300004278729	0	52	0.0	-69.59	389.12	10.19	-59.40
CC[NH+](CC)CC1=CC=CC=C1CNC(=O)C12CCC(C(=O)[O-])(CC1)CC2	REAL300004278730	0	59	0.0	-70.54	421.73	11.28	-59.26
C[NH+](C)CC(NC(=O)C1=CC=C(C(=O)[O-])C=C1)C1=CC=CC=C1	REAL300004278731	0	43	0.0	-73.38	349.11	9.96	-63.42
C[NH+](C)CC(NC(=O)C1=CC=CC(OCC(=O)[O-])=C1)C1=CC=CC=C1	REAL300004278732	0	47	0.0	-71.90	377.92	9.59	-62.31
C[NH+](C)CC(NC(=O)C1=CC=CC(C(=O)[O-])=C1)C1=CC=CC=C1	REAL300004278733	0	43	0.0	-73.49	344.36	9.63	-63.86
C[NH+](C)CC(NC(=O)C1=CC=C(C(=O)[O-])S1)C1=CC=CC=C1	REAL300004278734	0	40	0.0	-61.83	338.89	8.82	-53.01
C[NH+](C)CC(NC(=O)C1=CC=CC(C(=O)[O-])=N1)C1=CC=CC=C1	REAL300004278735	0	42	0.0	-58.16	347.38	8.23	-49.93
CCOC1=CC(C(=O)NC(C[NH+](C)C)C2=CC=CC=C2)=CC=C1OCC(=O)[O-]	REAL300004278736	0	54	0.0	-75.17	426.67	10.61	-64.56
C[NH+](C)CC(NC(=O)CCC1=CC=C(C(=O)[O-])C=C1)C1=CC=CC=C1	REAL300004278737	0	49	0.0	-74.79	392.89	10.80	-63.99
C[NH+](C)CC(NC(=O)C1=CC=NC(C(=O)[O-])=C1)C1=CC=CC=C1	REAL300004278738	0	42	0.0	-76.96	342.93	7.56	-69.40
C[NH+](C)CC(NC(=O)C=CC1=CC=C(C(=O)[O-])C=C1)C1=CC=CC=C1	REAL300004278739	0	47	0.0	-74.89	379.10	10.85	-64.04
C[NH+](C)CC(NC(=O)C1=CC(C(=O)[O-])=CC([N+](=O)[O-])=C1)C1=CC=CC=C1	REAL300004278740	0	45	0.0	-68.22	372.76	10.30	-57.92
C[NH+](C)CC(NC(=O)C1=CC(C(=O)[O-])=CC([N+](=O)[O-])=C1)C1=CC=CC=C1	REAL300004278741	0	45	0.0	-68.22	372.76	10.30	-57.92
CC1=C(C(=O)[O-])C=NN1C1=CC=C(C(=O)NC(C[NH+](C)C)C2=CC=CC=C2)C=C1	REAL300004278742	0	53	0.0	-81.41	424.29	11.52	-69.89
C[NH+](C)CC(NC(=O)C1=CC=C(C(=O)[O-])O1)C1=CC=CC=C1	REAL300004278743	0	40	0.0	-57.36	331.03	8.06	-49.30
C[NH+](C)CC(NC(=O)CCC1=CC=CC=C1C(=O)[O-])C1=CC=CC=C1	REAL300004278744	0	49	0.0	-58.85	383.80	10.54	-48.31
CC1=CC(C(=O)NC(C[NH+](C)C)C2=CC=CC=C2)=CC(C)=C1OCC(=O)[O-]	REAL300004278745	0	53	0.0	-74.67	418.80	11.70	-62.97
C[NH+](C)CC(NC(=O)CC1=CC=CC(C(=O)[O-])=C1)C1=CC=CC=C1	REAL300004278746	0	46	0.0	-84.96	369.99	10.50	-74.46
C[NH+](C)CC(NC(=O)C1CCCC(C(=O)[O-])C1)C1=CC=CC=C1	REAL300004278747	0	49	0.0	-72.07	370.51	9.90	-62.17
C[NH+](C)CC(NC(=O)C1=CC=C(C(=O)[O-])N=C1)C1=CC=CC=C1	REAL300004278748	0	42	0.0	-69.64	340.47	7.88	-61.76
C[NH+](C)CC(NC(=O)C1=CC=C(C(=O)[O-])C=N1)C1=CC=CC=C1	REAL300004278749	0	42	0.0	-61.27	344.23	7.59	-53.68
C[NH+](C)CC(NC(=O)CC(C)(C)CC(=O)[O-])C1=CC=CC=C1	REAL300004278750	0	48	0.0	-65.00	355.92	8.76	-56.24
C[NH+](C)CC(NC(=O)C1=CC=C(C(=O)[O-])C=C1F)C1=CC=CC=C1	REAL300004278751	0	43	0.0	-67.96	351.70	9.39	-58.57
C[NH+](C)CC(NC(=O)C1=CN=C(C(=O)[O-])C=N1)C1=CC=CC=C1	REAL300004278752	0	41	0.0	-63.94	339.00	6.37	-57.57
C[NH+](C)CC(NC(=O)[C@H]1CC[C@H](C(=O)[O-])CC1)C1=CC=CC=C1	REAL300004278753	0	49	0.0	-67.82	372.22	9.55	-58.27
C[NH+](C)CC(NC(=O)C1CCC(C(=O)[O-])CC1)C1=CC=CC=C1	REAL300004278754	0	49	0.0	-68.92	373.61	9.60	-59.32
C[NH+](C)CC(NC(=O)CC1=CC=C(C(=O)[O-])C=C1)C1=CC=CC=C1	REAL300004278755	0	46	0.0	-81.05	369.26	10.33	-70.72
C[NH+](C)CC(NC(=O)CN1C=C(C(=O)[O-])N=N1)C1=CC=CC=C1	REAL300004278756	0	42	0.0	-82.15	347.82	6.62	-75.53
CC1=NC(C(=O)NC(C[NH+](C)C)C2=CC=CC=C2)=CC=C1C(=O)[O-]	REAL300004278757	0	45	0.0	-61.16	361.10	8.74	-52.42
C[NH+](C)CC(NC(=O)C1=CC(Br)=CC(C(=O)[O-])=C1)C1=CC=CC=C1	REAL300004278758	0	43	0.0	-67.83	368.13	9.93	-57.90
C[NH+](C)CC(NC(=O)C1=CC=C(C(=O)[O-])C=C1)C1=CC=CC=C1	REAL300004278759	0	43	0.0	-73.38	349.11	9.96	-63.42
C[NH+](C)CC(NC(=O)[C@H]1CC[C@@H](C(=O)[O-])C1)C1=CC=CC=C1	REAL300004278760	0	46	0.0	-68.47	354.55	8.92	-59.55
C[NH+](C)CC(NC(=O)C1=CC=CC(CC(=O)[O-])=C1)C1=CC=CC=C1	REAL300004278761	0	46	0.0	-66.90	369.04	10.08	-56.82
C[NH+](C)CC(NC(=O)C1=C(CC(=O)[O-])OC=C1)C1=CC=CC=C1	REAL300004278762	0	43	0.0	-61.75	349.29	8.24	-53.51
CC1=COC(CC(=O)[O-])=C1C(=O)NC(C[NH+](C)C)C1=CC=CC=C1	REAL300004278763	0	46	0.0	-58.44	374.25	9.53	-48.91
C[NH+](C)CC(NC(=O)C1=CC(C(=O)[O-])=CC=N1)C1=CC=CC=C1	REAL300004278764	0	42	0.0	-64.13	344.88	7.64	-56.49
C[NH+](C)CC(NC(=O)CC1CCC(C(=O)[O-])CC1)C1=CC=CC=C1	REAL300004278765	0	52	0.0	-72.66	391.58	10.27	-62.39
C[NH+](C)CC(NC(=O)CC(C)(C)CC(=O)[O-])C1=CC=CC=C1	REAL300004278766	0	48	0.0	-65.00	355.92	8.76	-56.24
C[NH+](C)CC(NC(=O)C1=CC=NC2=C(C(=O)[O-])C=NN21)C1=CC=CC=C1	REAL300004278767	0	45	0.0	-72.23	367.20	9.15	-63.08
C[NH+](C)CC(NC(=O)C1=C(CC(=O)[O-])C2=CC=CC=C2N1)C1=CC=CC=C1	REAL300004278768	0	50	0.0	-70.83	399.36	10.04	-60.79
C[NH+](C)CC(NC(=O)C1=NOC(C(=O)[O-])=C1)C1=CC=CC=C1	REAL300004278769	0	39	0.0	-58.50	328.16	6.92	-51.58
C[NH+](C)CC(NC(=O)CC1CCCC2=CC=C(C(=O)[O-])C=C21)C1=CC=CC=C1	REAL300004278770	0	56	0.0	-72.12	428.09	12.43	-59.69
CC1=C(C(=O)NC(C[NH+](C)C)C2=CC=CC=C2)C=C(C(=O)[O-])O1	REAL300004278771	0	43	0.0	-64.42	350.34	8.48	-55.94
CC1=C(C(=O)[O-])OC(C(=O)NC(C[NH+](C)C)C2=CC=CC=C2)=C1	REAL300004278772	0	43	0.0	-60.99	351.18	8.30	-52.69
C[NH+](C)CC(NC(=O)CN1C=C(C(=O)[O-])C=N1)C1=CC=CC=C1	REAL300004278773	0	43	0.0	-80.95	355.99	8.09	-72.86
C[NH+](C)CC(NC(=O)C1=CC=C(C=CC(=O)[O-])O1)C1=CC=CC=C1	REAL300004278774	0	44	0.0	-63.14	364.16	9.24	-53.90
C[NH+](C)CC(NC(=O)C1=CC=C(OCC(=O)[O-])C=C1)C1=CC=CC=C1	REAL300004278775	0	47	0.0	-69.23	377.93	9.63	-59.60
C[NH+](C)CC(NC(=O)CCSCC(=O)[O-])C1=CC=CC=C1	REAL300004278776	0	43	0.0	-65.49	356.59	8.51	-56.98
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C[NH+](C)CC(NC(=O)C=CC1=CC=C(C(=O)[O-])O1)C1=CC=CC=C1	REAL300004278784	0	44	0.0	-66.39	365.19	9.47	-56.92
C[NH+](C)CC(NC(=O)[C@H]1CC[C@@H](C(=O)[O-])C1)C1=CC=CC=C1	REAL300004278785	0	46	0.0	-68.47	354.55	8.92	-59.55
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C[NH+](C)CC(NC(=O)CN1C=CC(C(=O)[O-])=N1)C1=CC=CC=C1	REAL300004278789	0	43	0.0	-83.19	352.97	7.50	-75.69
C[NH+](C)CC(NC(=O)CCCN1C=CC(C(=O)[O-])=N1)C1=CC=CC=C1	REAL300004278790	0	49	0.0	-83.78	396.44	8.86	-74.92
C[NH+](C)CC(NC(=O)[C@H]1CC[C@@H](CCC(=O)[O-])O1)C1=CC=CC=C1	REAL300004278791	0	50	0.0	-78.80	393.10	9.87	-68.93
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C[NH+](C)CC(NC(=O)[C@H]1CCCC[C@H]1C(=O)[O-])C1=CC=CC=C1	REAL300004278795	0	49	0.0	-73.26	364.11	10.14	-63.12
C[NH+](C)CC(NC(=O)CN1CCCC(C(=O)[O-])C1)C1=CC=CC=C1	REAL300004278796	1	51	0.0	-71.04	385.19	8.00	-63.04
C[NH+](C)CC(NC(=O)C1=C(CC(=O)[O-])C2=CC=CC=C2N1)C1=CC=CC=C1	REAL300004278797	0	50	0.0	-70.83	399.36	10.04	-60.79
C[NH+](C)CC(NC(=O)CN1C=C(C(=O)[O-])C2=CC=CC=C21)C1=CC=CC=C1	REAL300004278798	0	50	0.0	-97.87	407.27	12.07	-85.80
C[NH+](C)CC(NC(=O)C1CC2(CC2C(=O)[O-])C1)C1=CC=CC=C1	REAL300004278799	0	47	0.0	-70.28	371.06	9.76	-60.52
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C[NH+](C)CC(NC(=O)C1=CSC(C(=O)[O-])=N1)C1=CC=CC=C1	REAL300004278813	0	39	0.0	-58.01	336.50	6.46	-51.55
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C[NH+](C)CC(NC(=O)CCC1=CC=CN=C1C(=O)[O-])C1=CC=CC=C1	REAL300004278818	0	48	0.0	-55.14	378.86	9.34	-45.80
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C[NH+](C)CC(NC(=O)C1=CC(C(=O)[O-])=CS1)C1=CC=CC=C1	REAL300004278825	0	40	0.0	-69.26	337.81	8.68	-60.58
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C[NH+](C)CC(NC(=O)C1=CC=CC2=C(C(=O)[O-])C=CC=C12)C1=CC=CC=C1	REAL300004278827	0	49	0.0	-78.18	381.81	11.99	-66.19
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CN1C(C(=O)[O-])=CC=C1C(=O)NCC1=CC=C(C[NH+]2CCCCC2)C=C1	REAL300004278928	0	51	0.0	-76.21	397.20	10.11	-66.10
O=C([O-])C1(C(=O)NCC2=CC=C(C[NH+]3CCCCC3)C=C2)CC=CC1	REAL300004278929	0	51	0.0	-66.87	391.36	10.49	-56.38
O=C([O-])CCC1=CC=C(C(=O)NCC2=CC=C(C[NH+]3CCCCC3)C=C2)C=C1	REAL300004278930	0	56	0.0	-74.83	438.46	12.54	-62.29
CC1=NNC(C(=O)NCC2=CC=C(C[NH+]3CCCCC3)C=C2)=C1C(=O)[O-]	REAL300004278931	0	50	0.0	-82.06	390.43	8.77	-73.29
O=C([O-])CC1(CC(=O)NCC2=CC=C(C[NH+]3CCCCC3)C=C2)CC1	REAL300004278932	0	53	0.0	-73.34	406.44	10.70	-62.64
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O=C([O-])C1=NC(C(=O)NCC2=CC=C(C[NH+]3CCCCC3)C=C2)=CS1	REAL300004278934	0	46	0.0	-63.50	384.25	8.03	-55.47
COC(C(=O)[O-])C(=O)NCC1=CC=C(C[NH+]2CCCCC2)C=C1	REAL300004278935	0	47	0.0	-68.49	370.62	8.61	-59.88
C[C@]1(C(=O)NCC2=CC=C(C[NH+]3CCCCC3)C=C2)C[C@H]1C(=O)[O-]	REAL300004278936	0	50	0.0	-70.79	390.83	10.00	-60.79
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CC1CC1(C(=O)[O-])C(=O)NCC1=CC=C(C[NH+]2CCCCC2)C=C1	REAL300004278943	0	50	0.0	-62.04	381.06	10.18	-51.86
O=C([O-])C1(C(=O)NCC2=CC=C(C[NH+]3CCCCC3)C=C2)CC2(CCC2)C1	REAL300004278944	0	57	0.0	-64.64	425.72	11.60	-53.04
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CC1=C(C(=O)[O-])C=CC=C1C(=O)NCC1=CC=C(C[NH+]2CCCCC2)C=C1	REAL300004278949	0	53	0.0	-83.00	405.04	11.51	-71.49
O=C([O-])C1=CC=C(C=CC(=O)NCC2=CC=C(C[NH+]3CCCCC3)C=C2)C=N1	REAL300004278950	0	53	0.0	-80.59	425.18	10.37	-70.22
C=C1CCC1(C(=O)[O-])C(=O)NCC1=CC=C(C[NH+]2CCCCC2)C=C1	REAL300004278951	0	51	0.0	-65.56	395.07	10.42	-55.14
O=C([O-])C1=CSC(C(=O)NCC2=CC=C(C[NH+]3CCCCC3)C=C2)=C1	REAL300004278952	0	47	0.0	-81.39	388.10	9.96	-71.43
O=C([O-])[C@H]1[C@@H]2CC[C@@H](O2)[C@H]1C(=O)NCC1=CC=C(C[NH+]2CCCCC2)C=C1	REAL300004278953	0	55	0.0	-81.48	415.05	9.44	-72.04
CC(C)[C@]1(C(=O)NCC2=CC=C(C[NH+]3CCCCC3)C=C2)C[C@H]1C(=O)[O-]	REAL300004278954	0	56	0.0	-67.82	421.72	11.27	-56.55
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O=C([O-])C1=CSC(CC(=O)NCC2=CC=C(C[NH+]3CCCCC3)C=C2)=C1	REAL300004278956	0	50	0.0	-85.01	411.10	10.78	-74.23
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CN(CC1=CC=CC=C1N1CCCC1)C(=O)C[N@@H+]1CCCC(C(=O)[O-])C1	REAL300004279150	0	55	0.0	-48.58	402.00	10.47	-38.11
CN(CC1=CC=CC=C1N1CCCC1)C(=O)C[N@H+]1CCCC(C(=O)[O-])C1	REAL300004279150	1	55	0.0	-49.41	402.12	10.52	-38.89
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CN(CC1=CC=CC=C1N1CCCCC1)C(=O)C[N@H+]1CCCC(C(=O)[O-])C1	REAL300004279280	1	58	0.0	-46.01	421.45	11.43	-34.58
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CN(CC1=CC=C(N2CCCCC2)C=C1)C(=O)C[N@@H+]1CCCC(C(=O)[O-])C1	REAL300004279499	0	58	0.0	-46.71	420.30	10.75	-35.96
CN(CC1=CC=C(N2CCCCC2)C=C1)C(=O)C[N@H+]1CCCC(C(=O)[O-])C1	REAL300004279499	1	58	0.0	-44.31	419.41	10.30	-34.01
CN(CC1=CC=C(N2CCOCC2)C=C1)C(=O)C[N@@H+]1CCCC(C(=O)[O-])C1	REAL300004279625	0	56	0.0	-47.98	411.36	8.30	-39.68
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O=C([O-])COC1=CC=CC(C(=O)NCC2=CC=CC=C2C[NH+]2CCCC2)=C1	REAL300004279803	0	51	0.0	-73.69	403.41	10.74	-62.95
O=C([O-])C1=CC=CC(C(=O)NCC2=CC=CC=C2C[NH+]2CCCC2)=C1	REAL300004279804	0	47	0.0	-75.65	372.35	10.45	-65.20
O=C([O-])C1=CC=C(C(=O)NCC2=CC=CC=C2C[NH+]2CCCC2)S1	REAL300004279805	0	44	0.0	-61.64	366.67	9.62	-52.02
O=C([O-])C1=CC=CC(C(=O)NCC2=CC=CC=C2C[NH+]2CCCC2)=N1	REAL300004279806	0	46	0.0	-56.59	370.49	8.72	-47.87
CC(SC1=CC=CC=C1C(=O)NCC1=CC=CC=C1C[NH+]1CCCC1)C(=O)[O-]	REAL300004279807	0	54	0.0	-72.19	425.12	12.20	-59.99
O=C([O-])C1=CC=C(CCC(=O)NCC2=CC=CC=C2C[NH+]2CCCC2)C=C1	REAL300004279808	0	53	0.0	-74.78	418.41	11.94	-62.84
O=C([O-])C1=CC(C(=O)NCC2=CC=CC=C2C[NH+]2CCCC2)=CC=N1	REAL300004279809	0	46	0.0	-78.19	368.43	8.68	-69.51
O=C([O-])C1=CC=C(C=CC(=O)NCC2=CC=CC=C2C[NH+]2CCCC2)C=C1	REAL300004279810	0	51	0.0	-73.43	406.86	11.64	-61.79
O=C([O-])C1=CC(C(=O)NCC2=CC=CC=C2C[NH+]2CCCC2)=CC([N+](=O)[O-])=C1	REAL300004279811	0	49	0.0	-67.70	400.50	11.11	-56.59
O=C([O-])C1=CC(C(=O)NCC2=CC=CC=C2C[NH+]2CCCC2)=CC([N+](=O)[O-])=C1	REAL300004279812	0	49	0.0	-67.70	400.50	11.11	-56.59
O=C([O-])C1=CC=C(C(=O)NCC2=CC=CC=C2C[NH+]2CCCC2)O1	REAL300004279813	0	44	0.0	-57.11	358.81	8.85	-48.26
O=C([O-])C1=CC=CC=C1CCC(=O)NCC1=CC=CC=C1C[NH+]1CCCC1	REAL300004279814	0	53	0.0	-55.38	409.76	11.69	-43.69
CC1=CC(C(=O)NCC2=CC=CC=C2C[NH+]2CCCC2)=CC(C)=C1OCC(=O)[O-]	REAL300004279815	0	57	0.0	-70.91	447.43	12.31	-58.60
O=C([O-])C1=CC(CC(=O)NCC2=CC=CC=C2C[NH+]2CCCC2)=CC=C1	REAL300004279816	0	50	0.0	-71.11	397.00	11.13	-59.98
O=C([O-])C1(C(=O)NCC2=CC=CC=C2C[NH+]2CCCC2)CC1	REAL300004279817	0	44	0.0	-53.35	344.97	9.01	-44.34
O=C([O-])C1(C(=O)NCC2=CC=CC=C2C[NH+]2CCCC2)CC1	REAL300004279818	0	44	0.0	-53.35	344.97	9.01	-44.34
O=C([O-])C1CCCC(C(=O)NCC2=CC=CC=C2C[NH+]2CCCC2)C1	REAL300004279819	0	53	0.0	-76.00	391.94	10.53	-65.47
O=C([O-])C1=CC=C(C(=O)NCC2=CC=CC=C2C[NH+]2CCCC2)C=N1	REAL300004279820	0	46	0.0	-68.50	368.22	8.68	-59.82
O=C([O-])C1=CC=C(C(=O)NCC2=CC=CC=C2C[NH+]2CCCC2)N=C1	REAL300004279821	0	46	0.0	-59.21	369.83	8.70	-50.51
CC(C)(CC(=O)[O-])CC(=O)NCC1=CC=CC=C1C[NH+]1CCCC1	REAL300004279822	0	52	0.0	-66.81	381.50	9.88	-56.93
O=C([O-])C1=CC=C(C(=O)NCC2=CC=CC=C2C[NH+]2CCCC2)C(F)=C1	REAL300004279823	0	47	0.0	-67.90	376.90	10.54	-57.36
O=C([O-])C1=CN=C(C(=O)NCC2=CC=CC=C2C[NH+]2CCCC2)C=N1	REAL300004279824	0	45	0.0	-61.64	365.36	6.87	-54.77
O=C([O-])[C@H]1CC[C@H](C(=O)NCC2=CC=CC=C2C[NH+]2CCCC2)CC1	REAL300004279825	0	53	0.0	-67.25	394.22	11.31	-55.94
O=C([O-])C1CCC(C(=O)NCC2=CC=CC=C2C[NH+]2CCCC2)CC1	REAL300004279826	0	53	0.0	-68.59	398.44	10.70	-57.89
O=C([O-])C1=CC=C(CC(=O)NCC2=CC=CC=C2C[NH+]2CCCC2)C=C1	REAL300004279827	0	50	0.0	-80.03	397.01	11.14	-68.89
O=C([O-])C1=CN(CC(=O)NCC2=CC=CC=C2C[NH+]2CCCC2)N=N1	REAL300004279828	0	46	0.0	-80.65	374.17	7.12	-73.53
CC1=NC(C(=O)NCC2=CC=CC=C2C[NH+]2CCCC2)=CC=C1C(=O)[O-]	REAL300004279829	0	49	0.0	-59.01	386.04	9.23	-49.78
O=C([O-])C1=CC=C(C(=O)NCC2=CC=CC=C2C[NH+]2CCCC2)C=C1	REAL300004279830	0	47	0.0	-68.23	372.35	10.47	-57.76
O=C([O-])[C@@H]1CC[C@H](C(=O)NCC2=CC=CC=C2C[NH+]2CCCC2)C1	REAL300004279831	0	50	0.0	-74.65	377.49	10.64	-64.01
O=C([O-])CC1=CC=CC(C(=O)NCC2=CC=CC=C2C[NH+]2CCCC2)=C1	REAL300004279832	0	50	0.0	-67.36	394.53	11.22	-56.14
O=C([O-])CC1=C(C(=O)NCC2=CC=CC=C2C[NH+]2CCCC2)C=CO1	REAL300004279833	0	47	0.0	-63.16	374.78	9.37	-53.79
CC1=COC(CC(=O)[O-])=C1C(=O)NCC1=CC=CC=C1C[NH+]1CCCC1	REAL300004279834	0	50	0.0	-72.80	401.62	9.99	-62.81
O=C([O-])C1=CC=NC(C(=O)NCC2=CC=CC=C2C[NH+]2CCCC2)=C1	REAL300004279835	0	46	0.0	-64.74	369.98	8.75	-55.99
O=C([O-])C12CC(C(=O)NCC3=CC=CC=C3C[NH+]3CCCC3)(C1)C2	REAL300004279836	0	48	0.0	-66.44	375.76	10.02	-56.42
O=C([O-])C1(C(=O)NCC2=CC=CC=C2C[NH+]2CCCC2)CCC1	REAL300004279837	0	47	0.0	-56.46	359.14	9.44	-47.02
CC(C)(C(=O)[O-])C(=O)NCC1=CC=CC=C1C[NH+]1CCCC1	REAL300004279838	0	46	0.0	-67.82	352.22	9.65	-58.17
O=C([O-])C1CCC(CC(=O)NCC2=CC=CC=C2C[NH+]2CCCC2)CC1	REAL300004279839	0	56	0.0	-74.67	417.14	11.39	-63.28
O=C([O-])C12CCC(C(=O)NCC3=CC=CC=C3C[NH+]3CCCC3)(CC1)C2	REAL300004279840	0	54	0.0	-75.82	406.29	10.85	-64.97
O=C([O-])C12CCC(C(=O)NCC3=CC=CC=C3C[NH+]3CCCC3)(CC1)CC2	REAL300004279841	0	57	0.0	-71.40	415.93	11.36	-60.04
CC(C)(CC(=O)[O-])CC(=O)NCC1=CC=CC=C1C[NH+]1CCCC1	REAL300004279842	0	52	0.0	-66.81	381.50	9.88	-56.93
O=C([O-])CCCC(=O)NCC1=CC=CC=C1C[NH+]1CCCC1	REAL300004279843	0	46	0.0	-69.15	359.15	9.06	-60.09
CC(CC(=O)[O-])CC(=O)NCC1=CC=CC=C1C[NH+]1CCCC1	REAL300004279844	0	49	0.0	-69.09	371.75	9.50	-59.59
O=C([O-])C1=C2N=CC=C(C(=O)NCC3=CC=CC=C3C[NH+]3CCCC3)N2N=C1	REAL300004279845	0	49	0.0	-70.75	394.24	9.76	-60.99
O=C([O-])CC1=C(C(=O)NCC2=CC=CC=C2C[NH+]2CCCC2)NC2=CC=CC=C21	REAL300004279846	0	54	0.0	-68.34	424.54	11.16	-57.18
O=C([O-])C1=CC(C(=O)NCC2=CC=CC=C2C[NH+]2CCCC2)=NO1	REAL300004279847	0	43	0.0	-56.77	353.24	8.03	-48.74
O=C([O-])C1(C(=O)NCC2=CC=CC=C2C[NH+]2CCCC2)CCCC1	REAL300004279848	0	50	0.0	-60.53	376.53	10.14	-50.39
CC1=C(C(=O)NCC2=CC=CC=C2C[NH+]2CCCC2)C=C(C(=O)[O-])O1	REAL300004279849	0	47	0.0	-61.56	375.51	9.60	-51.96
CC1=C(C(=O)[O-])OC(C(=O)NCC2=CC=CC=C2C[NH+]2CCCC2)=C1	REAL300004279850	0	47	0.0	-57.41	376.73	9.42	-47.99
O=C([O-])C1=CN(CC(=O)NCC2=CC=CC=C2C[NH+]2CCCC2)N=C1	REAL300004279851	0	47	0.0	-76.11	379.10	8.61	-67.50
O=C([O-])C=CC1=CC=C(C(=O)NCC2=CC=CC=C2C[NH+]2CCCC2)O1	REAL300004279852	0	48	0.0	-61.80	391.88	10.04	-51.76
O=C([O-])C1(C(=O)NCC2=CC=CC=C2C[NH+]2CCCC2)CC2(CCC2)C1	REAL300004279853	0	54	0.0	-58.21	408.02	11.17	-47.04
O=C([O-])COC1=CC=C(C(=O)NCC2=CC=CC=C2C[NH+]2CCCC2)C=C1	REAL300004279854	0	51	0.0	-68.46	403.36	10.75	-57.71
O=C([O-])CSCCC(=O)NCC1=CC=CC=C1C[NH+]1CCCC1	REAL300004279855	0	47	0.0	-66.24	382.17	9.65	-56.59
O=C([O-])C1=CC=C(C(=O)NCC2=CC=CC=C2C[NH+]2CCCC2)N=C1	REAL300004279856	0	46	0.0	-59.21	369.83	8.70	-50.51
O=C([O-])COCC(=O)NCC1=CC=CC=C1C[NH+]1CCCC1	REAL300004279857	0	44	0.0	-70.64	351.28	8.31	-62.33
CN1N=C(C(=O)[O-])C=C1C(=O)NCC1=CC=CC=C1C[NH+]1CCCC1	REAL300004279858	0	47	0.0	-67.12	374.50	8.13	-58.99
C[C@@H]1C[C@H](C(=O)NCC2=CC=CC=C2C[NH+]2CCCC2)O[C@H]1C(=O)[O-]	REAL300004279859	0	51	0.0	-67.67	391.49	10.67	-57.00
CC(C)(CCC(=O)[O-])C(=O)NCC1=CC=CC=C1C[NH+]1CCCC1	REAL300004279860	0	52	0.0	-71.01	390.31	10.00	-61.01
O=C([O-])CC1=CC=C(C(=O)NCC2=CC=CC=C2C[NH+]2CCCC2)C=C1	REAL300004279861	0	50	0.0	-62.93	394.54	11.24	-51.69
O=C([O-])C=CC1=CC=C(C(=O)NCC2=CC=CC=C2C[NH+]2CCCC2)C=C1	REAL300004279862	0	51	0.0	-70.65	404.40	11.75	-58.90
O=C([O-])C1=COC(C=CC(=O)NCC2=CC=CC=C2C[NH+]2CCCC2)=C1	REAL300004279863	0	48	0.0	-69.31	391.40	9.90	-59.41
O=C([O-])CCC1=CC=CC=C1C(=O)NCC1=CC=CC=C1C[NH+]1CCCC1	REAL300004279864	0	53	0.0	-71.34	407.74	11.99	-59.35
O=C([O-])C1=C(COCC(=O)NCC2=CC=CC=C2C[NH+]2CCCC2)OC=N1	REAL300004279865	0	50	0.0	-71.75	405.11	6.20	-65.55
O=C([O-])C1=CC=C(C=CC(=O)NCC2=CC=CC=C2C[NH+]2CCCC2)O1	REAL300004279866	0	48	0.0	-65.61	392.95	10.26	-55.35
O=C([O-])[C@@H]1CC[C@H](C(=O)NCC2=CC=CC=C2C[NH+]2CCCC2)C1	REAL300004279867	0	50	0.0	-74.65	377.49	10.64	-64.01
CC1=CC=C(C(=O)NCC2=CC=CC=C2C[NH+]2CCCC2)C=C1C(=O)[O-]	REAL300004279868	0	50	0.0	-74.80	388.32	11.00	-63.80
O=C([O-])C1=CN=CC(C(=O)NCC2=CC=CC=C2C[NH+]2CCCC2)=C1	REAL300004279869	0	46	0.0	-68.49	367.50	8.67	-59.82
CC1=NC=C(C(=O)[O-])C=C1C(=O)NCC1=CC=CC=C1C[NH+]1CCCC1	REAL300004279870	0	49	0.0	-56.09	383.82	9.33	-46.76
O=C([O-])C1=NN(CC(=O)NCC2=CC=CC=C2C[NH+]2CCCC2)C=C1	REAL300004279871	0	47	0.0	-89.82	378.43	8.63	-81.19
O=C([O-])C1=NN(CCCC(=O)NCC2=CC=CC=C2C[NH+]2CCCC2)C=C1	REAL300004279872	0	53	0.0	-89.58	422.01	10.00	-79.58
O=C([O-])[C@@H]1CC[C@@H]1C(=O)NCC1=CC=CC=C1C[NH+]1CCCC1	REAL300004279873	0	47	0.0	-44.86	355.79	9.27	-35.59
O=C([O-])CC[C@@H]1CC[C@H](C(=O)NCC2=CC=CC=C2C[NH+]2CCCC2)O1	REAL300004279874	0	54	0.0	-75.15	415.93	10.38	-64.77
O=C(CC[C@@H]1C[C@H](C(=O)[O-])CO1)NCC1=CC=CC=C1C[NH+]1CCCC1	REAL300004279875	0	54	0.0	-71.48	412.22	9.91	-61.57
O=C([O-])[C@@H]1CC[C@@H]1C(=O)NCC1=CC=CC=C1C[NH+]1CCCC1	REAL300004279876	0	47	0.0	-44.86	355.79	9.27	-35.59
O=C([O-])[C@@H]1C[C@@H]1C(=O)NCC1=CC=CC=C1C[NH+]1CCCC1	REAL300004279877	0	44	0.0	-72.04	344.24	8.85	-63.19
CC1=C(C(=O)NCC2=CC=CC=C2C[NH+]2CCCC2)OC(C(=O)[O-])=C1	REAL300004279878	0	47	0.0	-57.51	376.61	9.53	-47.98
O=C([O-])[C@H]1C2C=CC(CC2)[C@H]1C(=O)NCC1=CC=CC=C1C[NH+]1CCCC1	REAL300004279879	0	55	0.0	-57.34	395.38	11.80	-45.54
CCC(C(=O)[O-])C(=O)NCC1=CC=CC=C1C[NH+]1CCCC1	REAL300004279880	0	46	0.0	-43.95	357.13	8.89	-35.06
CC(C)C(C(=O)[O-])C(=O)NCC1=CC=CC=C1C[NH+]1CCCC1	REAL300004279881	0	49	0.0	-43.93	373.20	9.45	-34.48
O=C([O-])[C@@H]1CCCC[C@@H]1C(=O)NCC1=CC=CC=C1C[NH+]1CCCC1	REAL300004279882	0	53	0.0	-57.97	382.79	11.89	-46.08
O=C([O-])C1CCCN(CC(=O)NCC2=CC=CC=C2C[NH+]2CCCC2)C1	REAL300004279883	1	55	0.0	-65.23	411.61	8.48	-56.75
O=C([O-])[C@@H]1C[C@H]1C(=O)NCC1=CC=CC=C1C[NH+]1CCCC1	REAL300004279884	0	44	0.0	-64.24	345.82	9.63	-54.61
O=C([O-])C1(C(=O)NCC2=CC=CC=C2C[NH+]2CCCC2)CC1C1=CC=CC=C1	REAL300004279885	0	54	0.0	-41.92	412.27	12.28	-29.64
O=C([O-])CC1=C(C(=O)NCC2=CC=CC=C2C[NH+]2CCCC2)NC2=CC=CC=C21	REAL300004279886	0	54	0.0	-68.34	424.54	11.16	-57.18
O=C([O-])C1=CN(CC(=O)NCC2=CC=CC=C2C[NH+]2CCCC2)C2=CC=CC=C12	REAL300004279887	0	54	0.0	-92.45	430.34	12.59	-79.86
O=C([O-])C1CC12CC(C(=O)NCC1=CC=CC=C1C[NH+]1CCCC1)C2	REAL300004279888	0	51	0.0	-72.32	393.43	10.78	-61.54
O=C([O-])[C@H]1C[C@@H](C(=O)NCC2=CC=CC=C2C[NH+]2CCCC2)C1	REAL300004279889	0	47	0.0	-63.23	360.07	10.06	-53.17
CC(C)[C@@]1(C(=O)[O-])C[C@@H]1C(=O)NCC1=CC=CC=C1C[NH+]1CCCC1	REAL300004279890	0	53	0.0	-72.36	405.60	11.50	-60.86
CC1=CC=C(C(=O)[O-])C=C1C(=O)NCC1=CC=CC=C1C[NH+]1CCCC1	REAL300004279891	0	50	0.0	-57.53	388.42	11.12	-46.41
CC1(C(=O)[O-])CC(C(=O)NCC2=CC=CC=C2C[NH+]2CCCC2)C1	REAL300004279892	0	50	0.0	-63.09	381.51	9.86	-53.23
O=C([O-])C1=C(C(=O)NCC2=CC=CC=C2C[NH+]2CCCC2)C=CS1	REAL300004279893	0	44	0.0	-69.02	359.83	10.40	-58.62
O=C([O-])C1=NNC(C(=O)NCC2=CC=CC=C2C[NH+]2CCCC2)=C1	REAL300004279894	0	44	0.0	-71.79	356.19	6.87	-64.92
CC1=C(C(=O)[O-])C=NC=C1C(=O)NCC1=CC=CC=C1C[NH+]1CCCC1	REAL300004279895	0	49	0.0	-67.40	378.04	9.23	-58.17
CCCC(C(=O)[O-])C(=O)NCC1=CC=CC=C1C[NH+]1CCCC1	REAL300004279896	0	49	0.0	-44.14	378.63	9.66	-34.48
CC1=CC(C(=O)[O-])=CC=C1C(=O)NCC1=CC=CC=C1C[NH+]1CCCC1	REAL300004279897	0	50	0.0	-68.85	388.41	11.14	-57.71
O=C([O-])C1=CC=C(C(=O)NCC2=CC=CC=C2C[NH+]2CCCC2)C(Cl)=C1	REAL300004279898	0	47	0.0	-66.89	384.86	10.96	-55.93
O=C([O-])C1CC2(C1)CC(C(=O)NCC1=CC=CC=C1C[NH+]1CCCC1)C2	REAL300004279899	0	54	0.0	-71.35	413.28	11.32	-60.03
COC1=CC(C(=O)[O-])=NC(C(=O)NCC2=CC=CC=C2C[NH+]2CCCC2)=C1	REAL300004279900	0	50	0.0	-54.57	400.24	8.06	-46.51
CN1C(C(=O)[O-])=CC=C1C(=O)NCC1=CC=CC=C1C[NH+]1CCCC1	REAL300004279901	0	48	0.0	-67.24	374.99	9.67	-57.57
O=C([O-])C1(C(=O)NCC2=CC=CC=C2C[NH+]2CCCC2)CC=CC1	REAL300004279902	0	48	0.0	-59.15	368.82	9.98	-49.17
O=C([O-])CCC1=CC=C(C(=O)NCC2=CC=CC=C2C[NH+]2CCCC2)C=C1	REAL300004279903	0	53	0.0	-67.34	415.94	12.04	-55.30
CC1=NNC(C(=O)NCC2=CC=CC=C2C[NH+]2CCCC2)=C1C(=O)[O-]	REAL300004279904	0	47	0.0	-67.39	367.86	8.27	-59.12
O=C([O-])CC1(CC(=O)NCC2=CC=CC=C2C[NH+]2CCCC2)CC1	REAL300004279905	0	50	0.0	-66.63	383.93	10.20	-56.43
O=C([O-])C1C(F)(F)C12CC(C(=O)NCC1=CC=CC=C1C[NH+]1CCCC1)C2	REAL300004279906	0	51	0.0	-70.11	406.42	10.95	-59.16
O=C([O-])C1=NC(C(=O)NCC2=CC=CC=C2C[NH+]2CCCC2)=CS1	REAL300004279907	0	43	0.0	-54.06	362.00	7.60	-46.46
COC(C(=O)[O-])C(=O)NCC1=CC=CC=C1C[NH+]1CCCC1	REAL300004279908	0	44	0.0	-46.12	348.38	8.16	-37.96
C[C@]1(C(=O)NCC2=CC=CC=C2C[NH+]2CCCC2)C[C@H]1C(=O)[O-]	REAL300004279909	0	47	0.0	-73.93	357.29	11.09	-62.84
CC1=C(C(=O)NCC2=CC=CC=C2C[NH+]2CCCC2)C=C(C(=O)[O-])S1	REAL300004279910	0	47	0.0	-58.89	381.63	10.30	-48.59
CC1=C(C(=O)[O-])C=CC(F)=C1C(=O)NCC1=CC=CC=C1C[NH+]1CCCC1	REAL300004279911	0	50	0.0	-57.95	400.14	10.86	-47.09
O=C([O-])C1=C2C=C(C(=O)NCC3=CC=CC=C3C[NH+]3CCCC3)SC2=CC=C1	REAL300004279912	0	50	0.0	-74.19	407.54	11.73	-62.46
O=C([O-])C1=NC=CC=C1CCC(=O)NCC1=CC=CC=C1C[NH+]1CCCC1	REAL300004279913	0	52	0.0	-75.25	405.90	9.92	-65.33
O=C([O-])C12CC(C(=O)NCC3=CC=CC=C3C[NH+]3CCCC3)(C1)OC2	REAL300004279914	0	49	0.0	-61.87	382.56	8.03	-53.84
O=C([O-])C1=CC=C(/C=C/C(=O)NCC2=CC=CC=C2C[NH+]2CCCC2)C=C1	REAL300004279915	0	51	0.0	-73.50	406.85	11.65	-61.85
CC1CC1(C(=O)[O-])C(=O)NCC1=CC=CC=C1C[NH+]1CCCC1	REAL300004279916	0	47	0.0	-43.02	358.82	9.72	-33.30
O=C([O-])C1(C(=O)NCC2=CC=CC=C2C[NH+]2CCCC2)CC2(CCC2)C1	REAL300004279917	0	54	0.0	-58.21	408.02	11.17	-47.04
CN1N=CC(C(=O)[O-])=C1C(=O)NCC1=CC=CC=C1C[NH+]1CCCC1	REAL300004279918	0	47	0.0	-74.95	378.35	7.86	-67.09
O=C([O-])C1=CSC2=C1NC(C(=O)NCC1=CC=CC=C1C[NH+]1CCCC1)=C2	REAL300004279919	0	48	0.0	-60.16	397.54	9.47	-50.69
O=C([O-])C1=CC2=C(C=C(C(=O)NCC3=CC=CC=C3C[NH+]3CCCC3)N2)S1	REAL300004279920	0	48	0.0	-70.66	397.73	9.59	-61.07
O=C([O-])C1=COC2=C1NC(C(=O)NCC1=CC=CC=C1C[NH+]1CCCC1)=C2	REAL300004279921	0	48	0.0	-61.66	388.85	8.61	-53.05
CC1=C(C(=O)[O-])C=CC=C1C(=O)NCC1=CC=CC=C1C[NH+]1CCCC1	REAL300004279922	0	50	0.0	-73.89	382.48	11.02	-62.87
O=C([O-])C1=CC=C(C=CC(=O)NCC2=CC=CC=C2C[NH+]2CCCC2)C=N1	REAL300004279923	0	50	0.0	-75.02	402.64	9.86	-65.16
C=C1CCC1(C(=O)[O-])C(=O)NCC1=CC=CC=C1C[NH+]1CCCC1	REAL300004279924	0	48	0.0	-56.31	372.44	9.92	-46.39
O=C([O-])C1=CSC(C(=O)NCC2=CC=CC=C2C[NH+]2CCCC2)=C1	REAL300004279925	0	44	0.0	-71.18	365.59	9.46	-61.72
O=C([O-])[C@H]1[C@@H]2CC[C@@H](O2)[C@H]1C(=O)NCC1=CC=CC=C1C[NH+]1CCCC1	REAL300004279926	0	52	0.0	-71.98	389.68	9.34	-62.64
O=C([O-])C1=CC=CC2=C(C(=O)NCC3=CC=CC=C3C[NH+]3CCCC3)C=CC=C12	REAL300004279927	0	53	0.0	-75.39	408.39	12.53	-62.86
CC(C)[C@]1(C(=O)NCC2=CC=CC=C2C[NH+]2CCCC2)C[C@H]1C(=O)[O-]	REAL300004279928	0	53	0.0	-41.23	401.45	10.39	-30.84
CC1=CC(C(=O)[O-])=CC=C1CC(=O)NCC1=CC=CC=C1C[NH+]1CCCC1	REAL300004279929	0	53	0.0	-82.36	413.69	11.60	-70.76
O=C([O-])C1=CSC(CC(=O)NCC2=CC=CC=C2C[NH+]2CCCC2)=C1	REAL300004279930	0	47	0.0	-72.40	388.57	10.28	-62.12
O=C([O-])C1=CC=C(CC(=O)NCC2=CC=CC=C2C[NH+]2CCCC2)C=C1F	REAL300004279931	0	50	0.0	-82.34	401.57	11.17	-71.17
CC1(C)[C@H](C(=O)[O-])[C@@H]1C(=O)NCC1=CC=CC=C1C[NH+]1CCCC1	REAL300004279932	0	50	0.0	-69.23	378.99	10.00	-59.23
O=C([O-])C1=C2CCCCC2=C(C(=O)NCC2=CC=CC=C2C[NH+]2CCCC2)S1	REAL300004279933	0	54	0.0	-62.56	421.33	11.99	-50.57
O=C([O-])C12CCC(C(=O)NCC3=CC=CC=C3C[NH+]3CCCC3)(CC1)CC2	REAL300004279934	0	57	0.0	-71.40	415.93	11.36	-60.04
CCN(CC)C1=CC=C(CN(C)C(=O)C[N@@H+]2CCCC(C(=O)[O-])C2)C=C1	REAL300004280015	0	57	0.0	-46.14	422.49	11.77	-34.37
CCN(CC)C1=CC=C(CN(C)C(=O)C[N@H+]2CCCC(C(=O)[O-])C2)C=C1	REAL300004280015	1	57	0.0	-48.80	422.90	11.81	-36.99
CCN1CC(CN(C)C(=O)C[N@@H+]2CCCC(C(=O)[O-])C2)OC2=CC=CC=C21	REAL300004280144	0	56	0.0	-52.19	409.56	9.24	-42.95
CCN1CC(CN(C)C(=O)C[N@H+]2CCCC(C(=O)[O-])C2)OC2=CC=CC=C21	REAL300004280144	1	56	0.0	-52.31	404.67	9.05	-43.26
O=C([O-])COC1=CC=CC(C(=O)NCC[NH+]2CCCCC2)=C1	REAL300004280192	0	44	0.0	-81.72	345.72	7.62	-74.10
O=C([O-])C1=CC=C(S(=O)(=O)N2CCCC2C(=O)NCC[NH+]2CCCCC2)O1	REAL300004280193	0	52	0.0	-85.40	419.23	6.01	-79.39
O=C([O-])C1=C(CSC2=CC=CC=C2C(=O)NCC[NH+]2CCCCC2)OC=C1	REAL300004280194	0	51	0.0	-84.00	410.92	10.36	-73.64
CC(SC1=CC=CC=C1C(=O)NCC[NH+]1CCCCC1)C(=O)[O-]	REAL300004280195	0	47	0.0	-80.27	366.92	9.05	-71.22
CCOC1=CC(C(=O)NCC[NH+]2CCCCC2)=CC=C1OCC(=O)[O-]	REAL300004280196	0	51	0.0	-80.90	396.71	8.29	-72.61
O=C([O-])C1=CC=C(CCC(=O)NCC[NH+]2CCCCC2)C=C1	REAL300004280197	0	46	0.0	-79.05	360.70	8.83	-70.22
O=C([O-])C1=CC=C(C=CC(=O)NCC[NH+]2CCCCC2)C=C1	REAL300004280198	0	44	0.0	-79.14	348.71	8.50	-70.64
O=C([O-])C1=CC=C(S(=O)(=O)NCC(=O)NCC[NH+]2CCCCC2)C=C1	REAL300004280199	0	48	0.0	-77.78	392.90	3.69	-74.09
O=C([O-])C1=CC(C(=O)NCC[NH+]2CCCCC2)=CC([N+](=O)[O-])=C1	REAL300004280200	0	42	0.0	-61.83	342.35	7.97	-53.86
CC1=NN(C2=CC=C(C(=O)NCC[NH+]3CCCCC3)C=C2)C(C)=C1CCC(=O)[O-]	REAL300004280201	0	59	0.0	-80.37	453.08	10.94	-69.43
O=C([O-])C1=CC(C(=O)NCC[NH+]2CCCCC2)=CC([N+](=O)[O-])=C1	REAL300004280202	0	42	0.0	-61.83	342.35	7.97	-53.86
CC1=C(C(=O)[O-])C=NN1C1=CC=C(C(=O)NCC[NH+]2CCCCC2)C=C1	REAL300004280203	0	50	0.0	-81.78	389.17	8.86	-72.92
O=C([O-])C1=NN(C2=CC=CC=C2)C(C(=O)NCC[NH+]2CCCCC2)=C1	REAL300004280204	0	47	0.0	-76.01	372.75	8.36	-67.65
O=C([O-])C1=CC=CC=C1CCC(=O)NCC[NH+]1CCCCC1	REAL300004280205	0	46	0.0	-68.28	351.60	8.53	-59.75
CC1=CC(C(=O)NCC[NH+]2CCCCC2)=CC(C)=C1OCC(=O)[O-]	REAL300004280206	0	50	0.0	-77.90	389.28	9.13	-68.77
O=C([O-])C1=CC(Br)=CC(C(=O)NCC[NH+]2CCCCC2)=C1	REAL300004280207	0	40	0.0	-77.49	335.47	7.90	-69.59
O=C([O-])C1=CC=CC=C1C1=CC=CC=C1C(=O)NCC[NH+]1CCCCC1	REAL300004280208	0	50	0.0	-68.35	380.80	10.67	-57.68
O=C([O-])C12CCC(C(=O)NCC[NH+]3CCCCC3)(CC1)CC2	REAL300004280209	0	50	0.0	-77.27	358.20	8.25	-69.02
O=C([O-])C1=C2N=CC=C(C(=O)NCC[NH+]3CCCCC3)N2N=C1	REAL300004280210	0	42	0.0	-75.13	336.04	6.61	-68.52
O=C([O-])CC1=C(C(=O)NCC[NH+]2CCCCC2)NC2=CC=CC=C21	REAL300004280211	0	47	0.0	-80.01	366.79	8.05	-71.96
O=C([O-])C1=CC=C2CCCC(CC(=O)NCC[NH+]3CCCCC3)C2=C1	REAL300004280212	0	53	0.0	-72.65	393.09	10.20	-62.45
O=C([O-])COC1=CC=C(C(=O)NCC[NH+]2CCCCC2)C=C1	REAL300004280213	0	44	0.0	-75.25	345.19	7.58	-67.67
O=C([O-])C1=NN(C2=CC=CC=C2)C(C(=O)NCC[NH+]2CCCCC2)C1	REAL300004280214	0	49	0.0	-82.39	382.81	7.91	-74.48
O=C([O-])C=CC1=CC=C(C(=O)NCC[NH+]2CCCCC2)C=C1	REAL300004280215	0	44	0.0	-77.12	346.26	8.59	-68.53
O=C([O-])CCC1=CC=CC=C1C(=O)NCC[NH+]1CCCCC1	REAL300004280216	0	46	0.0	-77.89	349.62	8.87	-69.02
O=C([O-])C1=C(COCC(=O)NCC[NH+]2CCCCC2)OC=N1	REAL300004280217	0	43	0.0	-82.47	346.97	3.05	-79.42
O=C([O-])C1=NN(CCCC(=O)NCC[NH+]2CCCCC2)C=C1	REAL300004280218	0	46	0.0	-92.59	363.87	6.84	-85.75
O=C([O-])[C@H]1C2C=CC(CC2)[C@H]1C(=O)NCC[NH+]1CCCCC1	REAL300004280219	0	48	0.0	-58.16	346.10	8.52	-49.64
O=C([O-])C1(C(=O)NCC[NH+]2CCCCC2)CC1C1=CC=CC=C1	REAL300004280220	0	47	0.0	-48.14	354.11	9.14	-39.00
O=C([O-])CC1=C(C(=O)NCC[NH+]2CCCCC2)NC2=CC=CC=C21	REAL300004280221	0	47	0.0	-80.01	366.79	8.05	-71.96
O=C([O-])C1=CN(CC(=O)NCC[NH+]2CCCCC2)C2=CC=CC=C12	REAL300004280222	0	47	0.0	-93.82	372.20	9.43	-84.39
O=C([O-])C1=CC=C(C(=O)NCC[NH+]2CCCCC2)C(Cl)=C1	REAL300004280223	0	40	0.0	-74.54	327.12	7.85	-66.69
COC1=CC(C(=O)[O-])=NC(C(=O)NCC[NH+]2CCCCC2)=C1	REAL300004280224	0	43	0.0	-58.27	342.03	4.90	-53.37
O=C([O-])CCC1=CC=C(C(=O)NCC[NH+]2CCCCC2)C=C1	REAL300004280225	0	46	0.0	-74.45	357.76	8.88	-65.57
O=C([O-])C1C(F)(F)C12CC(C(=O)NCC[NH+]1CCCCC1)C2	REAL300004280226	0	44	0.0	-73.45	348.26	7.81	-65.64
O=C([O-])C1=CC2=C(S1)SC(C(=O)NCC[NH+]1CCCCC1)=C2	REAL300004280227	0	40	0.0	-76.39	343.99	7.88	-68.51
COC1=CC(C(=O)[O-])=C(Cl)C(C(=O)NCC[NH+]2CCCCC2)=C1	REAL300004280228	0	44	0.0	-77.78	351.89	6.99	-70.79
CC1=C(C(=O)[O-])C=CC(F)=C1C(=O)NCC[NH+]1CCCCC1	REAL300004280229	0	43	0.0	-66.65	341.97	7.72	-58.93
O=C([O-])C1=C2C=C(C(=O)NCC[NH+]3CCCCC3)SC2=CC=C1	REAL300004280230	0	43	0.0	-82.10	349.34	8.58	-73.52
O=C([O-])C1=NC=CC=C1CCC(=O)NCC[NH+]1CCCCC1	REAL300004280231	0	45	0.0	-73.22	348.20	6.81	-66.41
O=C([O-])C1=CC=C(/C=C/C(=O)NCC[NH+]2CCCCC2)C=C1	REAL300004280232	0	44	0.0	-79.13	348.71	8.50	-70.63
O=C([O-])C1=CSC2=C1NC(C(=O)NCC[NH+]1CCCCC1)=C2	REAL300004280233	0	41	0.0	-65.03	339.34	6.32	-58.71
O=C([O-])C1=CC2=C(C=C(C(=O)NCC[NH+]3CCCCC3)N2)S1	REAL300004280234	0	41	0.0	-77.41	339.99	6.49	-70.92
O=C([O-])C1=COC2=C1NC(C(=O)NCC[NH+]1CCCCC1)=C2	REAL300004280235	0	41	0.0	-67.09	330.70	5.46	-61.63
O=C([O-])C1=CC=C(C=CC(=O)NCC[NH+]2CCCCC2)C=N1	REAL300004280236	0	43	0.0	-80.49	344.48	6.72	-73.77
O=C([O-])C1=CC=CC2=C(C(=O)NCC[NH+]3CCCCC3)C=CC=C12	REAL300004280237	0	46	0.0	-82.91	350.18	9.37	-73.54
CC1=CC(C(=O)[O-])=CC=C1CC(=O)NCC[NH+]1CCCCC1	REAL300004280238	0	46	0.0	-87.01	355.56	8.45	-78.56
O=C([O-])C1=CC=C(CC(=O)NCC[NH+]2CCCCC2)C=C1F	REAL300004280239	0	43	0.0	-88.43	343.40	8.02	-80.41
O=C([O-])C1=C2CCCCC2=C(C(=O)NCC[NH+]2CCCCC2)S1	REAL300004280240	0	47	0.0	-67.97	363.64	8.88	-59.09
O=C([O-])C12CCC(C(=O)NCC[NH+]3CCCCC3)(CC1)CC2	REAL300004280241	0	50	0.0	-77.27	358.20	8.25	-69.02
CN1C=CN=C1C(NC(=O)C[N@@H+]1CCCC(C(=O)[O-])C1)C1=CC=CC=C1	REAL300004280310	0	50	0.0	-48.49	386.86	9.00	-39.49
CN1C=CN=C1C(NC(=O)C[N@H+]1CCCC(C(=O)[O-])C1)C1=CC=CC=C1	REAL300004280310	1	50	0.0	-49.93	393.32	9.46	-40.47
CN1C=CN=C1C(NC(=O)C[N@@H+]1CCCC(C(=O)[O-])C1)C1=CC=C(F)C=C1	REAL300004280419	0	50	0.0	-50.46	392.85	9.08	-41.38
CN1C=CN=C1C(NC(=O)C[N@H+]1CCCC(C(=O)[O-])C1)C1=CC=C(F)C=C1	REAL300004280419	1	50	0.0	-52.11	399.73	9.52	-42.59
O=C([O-])C1CCC[N@@H+](CC(=O)N2CCN(C3=CC=CC(O)=C3)CC2)C1	REAL300004280533	0	50	0.0	-50.86	374.12	5.59	-45.27
O=C([O-])C1CCC[N@H+](CC(=O)N2CCN(C3=CC=CC(O)=C3)CC2)C1	REAL300004280533	1	50	0.0	-47.62	366.61	5.14	-42.48
O=C([O-])C1CCC[N@H+](CC(=O)NCC2=NN=C3C=CC(C(F)(F)F)=CN32)C1	REAL300004280774	0	45	0.0	-55.19	376.96	8.72	-46.47
O=C([O-])C1CCC[N@@H+](CC(=O)NCC2=NN=C3C=CC(C(F)(F)F)=CN32)C1	REAL300004280774	1	45	0.0	-51.17	370.77	8.70	-42.47
CN1C=CN=C1C(NC(=O)C[N@@H+]1CCCC(C(=O)[O-])C1)C1=CC=CC(F)=C1	REAL300004280885	0	50	0.0	-51.60	399.10	9.51	-42.09
CN1C=CN=C1C(NC(=O)C[N@H+]1CCCC(C(=O)[O-])C1)C1=CC=CC(F)=C1	REAL300004280885	1	50	0.0	-48.64	393.66	9.54	-39.10
CN1C=CN=C1C(NC(=O)C[N@@H+]1CCCC(C(=O)[O-])C1)C1=CC=CC=C1F	REAL300004280989	0	50	0.0	-50.28	392.95	9.38	-40.90
CN1C=CN=C1C(NC(=O)C[N@H+]1CCCC(C(=O)[O-])C1)C1=CC=CC=C1F	REAL300004280989	1	50	0.0	-52.05	387.56	9.42	-42.63
O=C([O-])C1CCC[N@H+](CC(=O)N2CCN(CC3=CN4C=CC=CC4=N3)CC2)C1	REAL300004281101	0	55	0.0	-50.18	408.24	9.07	-41.11
O=C([O-])C1CCC[N@@H+](CC(=O)N2CCN(CC3=CN4C=CC=CC4=N3)CC2)C1	REAL300004281101	1	55	0.0	-52.34	414.68	8.98	-43.36
O=C([O-])C1CCC[N@H+](CC(=O)N2CCN(CC3=CC=CC=N3)CC2)C1	REAL300004281223	0	51	0.0	-46.02	375.74	6.42	-39.60
O=C([O-])C1CCC[N@@H+](CC(=O)N2CCN(CC3=CC=CC=N3)CC2)C1	REAL300004281223	1	51	0.0	-49.96	383.23	7.27	-42.69
CC1=CC=CC(N2CCN(C(=O)C[N@@H+]3CCCC(C(=O)[O-])C3)CC2)=C1	REAL300004281353	0	52	0.0	-48.79	384.50	9.12	-39.67
CC1=CC=CC(N2CCN(C(=O)C[N@H+]3CCCC(C(=O)[O-])C3)CC2)=C1	REAL300004281353	1	52	0.0	-45.44	376.99	8.67	-36.77
CN(CCNC(=O)C[N@@H+]1CCCC(C(=O)[O-])C1)C1=CC=CC=C1	REAL300004281462	0	48	0.0	-50.80	367.99	8.09	-42.71
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C[NH+]1CCN(CCNC(=O)C2=CC(Br)=CC(C(=O)[O-])=C2)CC1	REAL300004282230	0	42	0.0	-75.91	351.63	5.33	-70.58
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C[NH+]1CCN(CCNC(=O)C2=CC=CC=C2C2=CC=CC=C2C(=O)[O-])CC1	REAL300004282232	0	52	0.0	-75.78	397.56	8.27	-67.51
CC1=COC(CC(=O)[O-])=C1C(=O)NCCN1CC[NH+](C)CC1	REAL300004282233	0	45	0.0	-78.18	360.81	4.44	-73.74
C[NH+]1CCN(CCNC(=O)CC2CCC(C(=O)[O-])CC2)CC1	REAL300004282234	0	51	0.0	-79.89	376.30	5.83	-74.06
C[NH+]1CCN(CCNC(=O)C23CCC(C(=O)[O-])(CC2)C3)CC1	REAL300004282235	0	49	0.0	-81.72	365.47	5.29	-76.43
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C[NH+]1CCN(CCNC(=O)C2=CC=NC3=C(C(=O)[O-])C=NN32)CC1	REAL300004282237	0	44	0.0	-78.20	353.37	4.20	-74.00
C[NH+]1CCN(CCNC(=O)C2=C(CC(=O)[O-])C3=CC=CC=C3N2)CC1	REAL300004282238	0	49	0.0	-82.72	382.49	5.45	-77.27
C[NH+]1CCN(CCNC(=O)CC2CCCC3=CC=C(C(=O)[O-])C=C32)CC1	REAL300004282239	0	55	0.0	-75.82	410.41	7.80	-68.02
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C[NH+]1CCN(CCNC(=O)C2(C(=O)[O-])CC3(CCC3)C2)CC1	REAL300004282241	0	49	0.0	-62.36	362.64	5.60	-56.76
C[NH+]1CCN(CCNC(=O)C2=CC=C(OCC(=O)[O-])C=C2)CC1	REAL300004282242	0	46	0.0	-74.51	362.51	5.18	-69.33
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C[NH+]1CCN(CCNC(=O)C2=CC=C(C=CC(=O)[O-])C=C2)CC1	REAL300004282245	0	46	0.0	-76.21	363.58	6.20	-70.01
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C[NH+]1CCN(CCNC(=O)C2=CC=CC=C2CCC(=O)[O-])CC1	REAL300004282247	0	48	0.0	-80.88	366.53	6.42	-74.46
C[NH+]1CCN(CCNC(=O)COCC2=C(C(=O)[O-])N=CO2)CC1	REAL300004282248	0	45	0.0	-84.41	364.29	0.64	-83.77
C[NH+]1CCN(CCNC(=O)C=CC2=CC=C(C(=O)[O-])O2)CC1	REAL300004282249	0	43	0.0	-72.42	352.11	4.71	-67.71
CC1=CC=C(C(=O)NCCN2CC[NH+](C)CC2)C=C1C(=O)[O-]	REAL300004282250	0	45	0.0	-83.49	347.50	5.43	-78.06
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C[NH+]1CCN(CCNC(=O)CCCN2C=CC(C(=O)[O-])=N2)CC1	REAL300004282252	0	48	0.0	-93.79	381.19	4.44	-89.35
C[NH+]1CCN(CCNC(=O)[C@H]2CC[C@@H](CCC(=O)[O-])O2)CC1	REAL300004282253	0	49	0.0	-82.23	375.32	4.85	-77.38
C[NH+]1CCN(CCNC(=O)CC[C@@H]2C[C@H](C(=O)[O-])CO2)CC1	REAL300004282254	0	49	0.0	-75.50	374.31	3.69	-71.81
C[NH+]1CCN(CCNC(=O)[C@@H]2C3C=CC(CC3)[C@@H]2C(=O)[O-])CC1	REAL300004282255	0	50	0.0	-61.66	354.52	6.24	-55.42
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CN1CCN(CCNC(=O)C[N@H+]2CCCC(C(=O)[O-])C2)CC1	REAL300004282256	1	50	0.0	-49.29	370.33	2.75	-46.54
C[NH+]1CCN(CCNC(=O)C2(C(=O)[O-])CC2C2=CC=CC=C2)CC1	REAL300004282257	0	49	0.0	-62.06	371.46	6.93	-55.13
C[NH+]1CCN(CCNC(=O)C2=C(CC(=O)[O-])C3=CC=CC=C3N2)CC1	REAL300004282258	0	49	0.0	-82.72	382.49	5.45	-77.27
C[NH+]1CCN(CCNC(=O)CN2C=C(C(=O)[O-])C3=CC=CC=C32)CC1	REAL300004282259	0	49	0.0	-93.56	389.53	7.02	-86.54
CC1=CC=C(C(=O)[O-])C=C1C(=O)NCCN1CC[NH+](C)CC1	REAL300004282260	0	45	0.0	-66.87	346.36	5.42	-61.45
CC1=C(C(=O)[O-])C=NC=C1C(=O)NCCN1CC[NH+](C)CC1	REAL300004282261	0	44	0.0	-73.96	337.16	3.66	-70.30
CC1=CC(C(=O)[O-])=CC=C1C(=O)NCCN1CC[NH+](C)CC1	REAL300004282262	0	45	0.0	-74.46	346.35	5.42	-69.04
C[NH+]1CCN(CCNC(=O)C2=CC=C(C(=O)[O-])C=C2Cl)CC1	REAL300004282263	0	42	0.0	-72.90	342.82	5.25	-67.65
C[NH+]1CCN(CCNC(=O)C2CC3(CC(C(=O)[O-])C3)C2)CC1	REAL300004282264	0	49	0.0	-76.68	372.46	5.75	-70.93
COC1=CC(C(=O)[O-])=NC(C(=O)NCCN2CC[NH+](C)CC2)=C1	REAL300004282265	0	45	0.0	-64.29	358.19	2.34	-61.95
C[NH+]1CCN(CCNC(=O)C2=CC=C(CCC(=O)[O-])C=C2)CC1	REAL300004282266	0	48	0.0	-73.85	375.08	6.48	-67.37
C[NH+]1CCN(CCNC(=O)C2CC3(C2)C(C(=O)[O-])C3(F)F)CC1	REAL300004282267	0	46	0.0	-74.10	365.58	5.40	-68.70
CC1=C(C(=O)NCCN2CC[NH+](C)CC2)C=C(C(=O)[O-])S1	REAL300004282268	0	42	0.0	-67.14	341.93	4.75	-62.39
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CC1=CC=C(C[N@@H+]2CCCN(C(=O)CCC3=CC=C(C(=O)[O-])C=C3)CC2)C=C1	REAL300004282538	0	56	0.0	-79.21	429.37	14.14	-65.07
CC1=CC=C(C[N@H+]2CCCN(C(=O)CCC3=CC=C(C(=O)[O-])C=C3)CC2)C=C1	REAL300004282538	1	56	0.0	-79.21	429.35	14.14	-65.07
CC1=CC=C(C[N@@H+]2CCCN(C(=O)C3=CC=NC(C(=O)[O-])=C3)CC2)C=C1	REAL300004282539	0	49	0.0	-79.96	378.77	10.52	-69.44
CC1=CC=C(C[N@H+]2CCCN(C(=O)C3=CC=NC(C(=O)[O-])=C3)CC2)C=C1	REAL300004282539	1	49	0.0	-82.19	377.94	10.49	-71.70
CC1=CC=C(C[N@@H+]2CCCN(C(=O)C=CC3=CC=C(C(=O)[O-])C=C3)CC2)C=C1	REAL300004282540	0	54	0.0	-81.75	416.93	13.84	-67.91
CC1=CC=C(C[N@H+]2CCCN(C(=O)C=CC3=CC=C(C(=O)[O-])C=C3)CC2)C=C1	REAL300004282540	1	54	0.0	-81.99	417.13	13.81	-68.18
CC1=CC=C(C[N@@H+]2CCCN(C(=O)C3=CC(C(=O)[O-])=CC([N+](=O)[O-])=C3)CC2)C=C1	REAL300004282541	0	52	0.0	-78.66	406.51	12.77	-65.89
CC1=CC=C(C[N@H+]2CCCN(C(=O)C3=CC(C(=O)[O-])=CC([N+](=O)[O-])=C3)CC2)C=C1	REAL300004282541	1	52	0.0	-64.84	411.36	12.97	-51.87
CC1=CC=C(C[N@@H+]2CCCN(C(=O)C3=CC(C(=O)[O-])=CC([N+](=O)[O-])=C3)CC2)C=C1	REAL300004282542	0	52	0.0	-78.66	406.51	12.77	-65.89
CC1=CC=C(C[N@H+]2CCCN(C(=O)C3=CC(C(=O)[O-])=CC([N+](=O)[O-])=C3)CC2)C=C1	REAL300004282542	1	52	0.0	-64.84	411.36	12.97	-51.87
CC1=CC=C(C[N@@H+]2CCCN(C(=O)C3=CC=C(C(=O)[O-])O3)CC2)C=C1	REAL300004282543	0	47	0.0	-61.53	366.22	11.06	-50.47
CC1=CC=C(C[N@H+]2CCCN(C(=O)C3=CC=C(C(=O)[O-])O3)CC2)C=C1	REAL300004282543	1	47	0.0	-60.46	364.95	11.04	-49.42
CC1=CC=C(C[N@@H+]2CCCN(C(=O)CCC3=CC=CC=C3C(=O)[O-])CC2)C=C1	REAL300004282544	0	56	0.0	-62.36	420.82	13.88	-48.48
CC1=CC=C(C[N@H+]2CCCN(C(=O)CCC3=CC=CC=C3C(=O)[O-])CC2)C=C1	REAL300004282544	1	56	0.0	-61.67	420.42	13.87	-47.80
CC1=CC=C(C[N@@H+]2CCCN(C(=O)CC3=CC=CC(C(=O)[O-])=C3)CC2)C=C1	REAL300004282545	0	53	0.0	-79.64	407.97	13.32	-66.32
CC1=CC=C(C[N@H+]2CCCN(C(=O)CC3=CC=CC(C(=O)[O-])=C3)CC2)C=C1	REAL300004282545	1	53	0.0	-79.97	408.00	13.29	-66.68
CC1=CC=C(C[N@@H+]2CCCN(C(=O)C3(C(=O)[O-])CC3)CC2)C=C1	REAL300004282546	0	47	0.0	-68.60	357.38	10.78	-57.82
CC1=CC=C(C[N@H+]2CCCN(C(=O)C3(C(=O)[O-])CC3)CC2)C=C1	REAL300004282546	1	47	0.0	-48.73	351.46	10.71	-38.02
CC1=CC=C(C[N@@H+]2CCCN(C(=O)C3(C(=O)[O-])CC3)CC2)C=C1	REAL300004282547	0	47	0.0	-68.60	357.38	10.78	-57.82
CC1=CC=C(C[N@H+]2CCCN(C(=O)C3(C(=O)[O-])CC3)CC2)C=C1	REAL300004282547	1	47	0.0	-48.73	351.46	10.71	-38.02
CC1=CC=C(C[N@@H+]2CCCN(C(=O)C3CCCC(C(=O)[O-])C3)CC2)C=C1	REAL300004282548	0	56	0.0	-84.03	405.19	12.60	-71.43
CC1=CC=C(C[N@H+]2CCCN(C(=O)C3CCCC(C(=O)[O-])C3)CC2)C=C1	REAL300004282548	1	56	0.0	-84.64	398.27	12.37	-72.27
CC1=CC=C(C[N@@H+]2CCCN(C(=O)C3=CC=C(C(=O)[O-])N=C3)CC2)C=C1	REAL300004282549	0	49	0.0	-74.22	378.80	10.42	-63.80
CC1=CC=C(C[N@H+]2CCCN(C(=O)C3=CC=C(C(=O)[O-])N=C3)CC2)C=C1	REAL300004282549	1	49	0.0	-74.25	378.70	10.41	-63.84
CC1=CC=C(C[N@@H+]2CCCN(C(=O)C3=CC=C(C(=O)[O-])C=N3)CC2)C=C1	REAL300004282550	0	49	0.0	-63.95	375.98	11.61	-52.34
CC1=CC=C(C[N@H+]2CCCN(C(=O)C3=CC=C(C(=O)[O-])C=N3)CC2)C=C1	REAL300004282550	1	49	0.0	-64.29	375.27	11.74	-52.55
CC1=CC=C(C[N@@H+]2CCCN(C(=O)CC(C)(C)CC(=O)[O-])CC2)C=C1	REAL300004282551	0	55	0.0	-73.44	392.46	12.09	-61.35
CC1=CC=C(C[N@H+]2CCCN(C(=O)CC(C)(C)CC(=O)[O-])CC2)C=C1	REAL300004282551	1	55	0.0	-73.49	392.45	12.09	-61.40
CC1=CC=C(C[N@@H+]2CCCN(C(=O)C3=CC=C(C(=O)[O-])C=C3F)CC2)C=C1	REAL300004282552	0	50	0.0	-71.24	389.75	12.36	-58.88
CC1=CC=C(C[N@H+]2CCCN(C(=O)C3=CC=C(C(=O)[O-])C=C3F)CC2)C=C1	REAL300004282552	1	50	0.0	-77.41	383.79	12.14	-65.27
CC1=CC=C(C[N@@H+]2CCCN(C(=O)C3=CN=C(C(=O)[O-])C=N3)CC2)C=C1	REAL300004282553	0	48	0.0	-67.49	371.63	9.76	-57.73
CC1=CC=C(C[N@H+]2CCCN(C(=O)C3=CN=C(C(=O)[O-])C=N3)CC2)C=C1	REAL300004282553	1	48	0.0	-67.23	371.52	9.73	-57.50
CC1=CC=C(C[N@@H+]2CCCN(C(=O)[C@H]3CC[C@H](C(=O)[O-])CC3)CC2)C=C1	REAL300004282554	0	56	0.0	-74.81	406.47	12.62	-62.19
CC1=CC=C(C[N@H+]2CCCN(C(=O)[C@H]3CC[C@H](C(=O)[O-])CC3)CC2)C=C1	REAL300004282554	1	56	0.0	-73.74	407.33	12.64	-61.10
CC1=CC=C(C[N@@H+]2CCCN(C(=O)C3CCC(C(=O)[O-])CC3)CC2)C=C1	REAL300004282555	0	56	0.0	-74.66	406.46	12.64	-62.02
CC1=CC=C(C[N@H+]2CCCN(C(=O)C3CCC(C(=O)[O-])CC3)CC2)C=C1	REAL300004282555	1	56	0.0	-82.15	396.86	12.35	-69.80
CC1=CC=C(C[N@@H+]2CCCN(C(=O)CC3=CC=C(C(=O)[O-])C=C3)CC2)C=C1	REAL300004282556	0	53	0.0	-87.38	407.97	13.33	-74.05
CC1=CC=C(C[N@H+]2CCCN(C(=O)CC3=CC=C(C(=O)[O-])C=C3)CC2)C=C1	REAL300004282556	1	53	0.0	-87.70	408.06	13.33	-74.37
CC1=CC=C(C[N@@H+]2CCCN(C(=O)CN3C=C(C(=O)[O-])N=N3)CC2)C=C1	REAL300004282557	0	49	0.0	-88.40	385.14	9.25	-79.15
CC1=CC=C(C[N@H+]2CCCN(C(=O)CN3C=C(C(=O)[O-])N=N3)CC2)C=C1	REAL300004282557	1	49	0.0	-87.65	385.13	9.24	-78.41
CC1=CC=C(C[N@@H+]2CCCN(C(=O)C3=CC=C(C(=O)[O-])C(C)=N3)CC2)C=C1	REAL300004282558	0	52	0.0	-64.75	392.34	12.07	-52.68
CC1=CC=C(C[N@H+]2CCCN(C(=O)C3=CC=C(C(=O)[O-])C(C)=N3)CC2)C=C1	REAL300004282558	1	52	0.0	-64.74	391.63	12.22	-52.52
CC1=CC=C(C[N@@H+]2CCCN(C(=O)C3=CC=C(C(=O)[O-])C=C3)CC2)C=C1	REAL300004282559	0	50	0.0	-76.94	378.32	12.10	-64.84
CC1=CC=C(C[N@H+]2CCCN(C(=O)C3=CC=C(C(=O)[O-])C=C3)CC2)C=C1	REAL300004282559	1	50	0.0	-73.50	382.34	12.26	-61.24
CC1=CC=C(C[N@@H+]2CCCN(C(=O)[C@H]3CC[C@@H](C(=O)[O-])C3)CC2)C=C1	REAL300004282560	0	53	0.0	-81.32	387.26	11.95	-69.37
CC1=CC=C(C[N@H+]2CCCN(C(=O)[C@H]3CC[C@@H](C(=O)[O-])C3)CC2)C=C1	REAL300004282560	1	53	0.0	-80.91	388.91	12.06	-68.85
CC1=CC=C(C[N@@H+]2CCCN(C(=O)C3=CC=CC(CC(=O)[O-])=C3)CC2)C=C1	REAL300004282561	0	53	0.0	-77.30	404.57	13.00	-64.30
CC1=CC=C(C[N@H+]2CCCN(C(=O)C3=CC=CC(CC(=O)[O-])=C3)CC2)C=C1	REAL300004282561	1	53	0.0	-83.78	398.99	12.82	-70.96
CC1=CC=C(C[N@@H+]2CCCN(C(=O)C3=C(CC(=O)[O-])OC=C3)CC2)C=C1	REAL300004282562	0	50	0.0	-60.75	384.96	11.31	-49.44
CC1=CC=C(C[N@H+]2CCCN(C(=O)C3=C(CC(=O)[O-])OC=C3)CC2)C=C1	REAL300004282562	1	50	0.0	-78.81	376.44	11.04	-67.77
CC1=COC(CC(=O)[O-])=C1C(=O)N1CCC[N@H+](CC2=CC=C(C)C=C2)CC1	REAL300004282563	0	53	0.0	-71.52	409.18	12.01	-59.51
CC1=COC(CC(=O)[O-])=C1C(=O)N1CCC[N@@H+](CC2=CC=C(C)C=C2)CC1	REAL300004282563	1	53	0.0	-39.10	399.68	11.73	-27.37
CC1=CC=C(C[N@@H+]2CCCN(C(=O)C3=CC(C(=O)[O-])=CC=N3)CC2)C=C1	REAL300004282564	0	49	0.0	-74.95	376.14	11.62	-63.33
CC1=CC=C(C[N@H+]2CCCN(C(=O)C3=CC(C(=O)[O-])=CC=N3)CC2)C=C1	REAL300004282564	1	49	0.0	-75.61	375.47	11.76	-63.85
CC1=CC=C(C[N@@H+]2CCCN(C(=O)C34CC(C(=O)[O-])(C3)C4)CC2)C=C1	REAL300004282565	0	51	0.0	-72.51	381.35	11.92	-60.59
CC1=CC=C(C[N@H+]2CCCN(C(=O)C34CC(C(=O)[O-])(C3)C4)CC2)C=C1	REAL300004282565	1	51	0.0	-72.62	381.37	11.92	-60.70
CC1=CC=C(C[N@@H+]2CCCN(C(=O)C3(C(=O)[O-])CCC3)CC2)C=C1	REAL300004282566	0	50	0.0	-59.11	363.41	11.15	-47.96
CC1=CC=C(C[N@H+]2CCCN(C(=O)C3(C(=O)[O-])CCC3)CC2)C=C1	REAL300004282566	1	50	0.0	-66.44	364.10	11.08	-55.36
CC1=CC=C(C[N@@H+]2CCCN(C(=O)C(C)(C)C(=O)[O-])CC2)C=C1	REAL300004282567	0	49	0.0	-79.23	351.34	11.17	-68.06
CC1=CC=C(C[N@H+]2CCCN(C(=O)C(C)(C)C(=O)[O-])CC2)C=C1	REAL300004282567	1	49	0.0	-80.47	354.10	10.91	-69.56
CC1=CC=C(C[N@@H+]2CCCN(C(=O)CC3CCC(C(=O)[O-])CC3)CC2)C=C1	REAL300004282568	0	59	0.0	-81.28	428.19	13.61	-67.67
CC1=CC=C(C[N@H+]2CCCN(C(=O)CC3CCC(C(=O)[O-])CC3)CC2)C=C1	REAL300004282568	1	59	0.0	-63.10	419.77	13.31	-49.79
CC1=CC=C(C[N@@H+]2CCCN(C(=O)C34CCC(C(=O)[O-])(CC3)C4)CC2)C=C1	REAL300004282569	0	57	0.0	-84.75	409.41	12.66	-72.09
CC1=CC=C(C[N@H+]2CCCN(C(=O)C34CCC(C(=O)[O-])(CC3)C4)CC2)C=C1	REAL300004282569	1	57	0.0	-84.39	409.33	12.70	-71.69
CC1=CC=C(C[N@@H+]2CCCN(C(=O)C34CCC(C(=O)[O-])(CC3)CC4)CC2)C=C1	REAL300004282570	0	60	0.0	-78.12	418.04	12.97	-65.15
CC1=CC=C(C[N@H+]2CCCN(C(=O)C34CCC(C(=O)[O-])(CC3)CC4)CC2)C=C1	REAL300004282570	1	60	0.0	-78.37	417.95	12.95	-65.42
CC1=CC=C(C[N@@H+]2CCCN(C(=O)CC(C)(C)CC(=O)[O-])CC2)C=C1	REAL300004282571	0	55	0.0	-73.44	392.46	12.09	-61.35
CC1=CC=C(C[N@H+]2CCCN(C(=O)CC(C)(C)CC(=O)[O-])CC2)C=C1	REAL300004282571	1	55	0.0	-73.49	392.45	12.09	-61.40
CC1=CC=C(C[N@@H+]2CCCN(C(=O)CCCC(=O)[O-])CC2)C=C1	REAL300004282572	0	49	0.0	-76.15	370.10	11.26	-64.89
CC1=CC=C(C[N@H+]2CCCN(C(=O)CCCC(=O)[O-])CC2)C=C1	REAL300004282572	1	49	0.0	-76.25	370.11	11.24	-65.01
CC1=CC=C(C[N@H+]2CCCN(C(=O)CC(C)CC(=O)[O-])CC2)C=C1	REAL300004282573	0	52	0.0	-76.16	382.80	11.70	-64.46
CC1=CC=C(C[N@@H+]2CCCN(C(=O)CC(C)CC(=O)[O-])CC2)C=C1	REAL300004282573	1	52	0.0	-74.65	382.70	11.70	-62.95
CC1=CC=C(C[N@@H+]2CCCN(C(=O)C3=CC=NC4=C(C(=O)[O-])C=NN43)CC2)C=C1	REAL300004282574	0	52	0.0	-83.63	411.59	11.30	-72.33
CC1=CC=C(C[N@H+]2CCCN(C(=O)C3=CC=NC4=C(C(=O)[O-])C=NN43)CC2)C=C1	REAL300004282574	1	52	0.0	-78.51	401.06	11.87	-66.64
CC1=CC=C(C[N@@H+]2CCCN(C(=O)C3=NOC(C(=O)[O-])=C3)CC2)C=C1	REAL300004282575	0	46	0.0	-63.83	360.70	10.51	-53.32
CC1=CC=C(C[N@H+]2CCCN(C(=O)C3=NOC(C(=O)[O-])=C3)CC2)C=C1	REAL300004282575	1	46	0.0	-63.86	359.47	10.53	-53.33
CC1=CC=C(C[N@@H+]2CCCN(C(=O)C3(C(=O)[O-])CCCC3)CC2)C=C1	REAL300004282576	0	53	0.0	-64.00	375.20	11.56	-52.44
CC1=CC=C(C[N@H+]2CCCN(C(=O)C3(C(=O)[O-])CCCC3)CC2)C=C1	REAL300004282576	1	53	0.0	-49.20	374.92	11.46	-37.74
CC1=C(C(=O)N2CCC[N@H+](CC3=CC=C(C)C=C3)CC2)C=C(C(=O)[O-])O1	REAL300004282577	0	50	0.0	-66.23	377.42	11.26	-54.97
CC1=C(C(=O)N2CCC[N@@H+](CC3=CC=C(C)C=C3)CC2)C=C(C(=O)[O-])O1	REAL300004282577	1	50	0.0	-69.56	386.50	11.55	-58.01
CC1=C(C(=O)[O-])OC(C(=O)N2CCC[N@H+](CC3=CC=C(C)C=C3)CC2)=C1	REAL300004282578	0	50	0.0	-60.33	382.88	11.63	-48.70
CC1=C(C(=O)[O-])OC(C(=O)N2CCC[N@@H+](CC3=CC=C(C)C=C3)CC2)=C1	REAL300004282578	1	50	0.0	-61.40	384.17	11.63	-49.77
CC1=CC=C(C[N@@H+]2CCCN(C(=O)CN3C=C(C(=O)[O-])C=N3)CC2)C=C1	REAL300004282579	0	50	0.0	-83.73	390.06	10.73	-73.00
CC1=CC=C(C[N@H+]2CCCN(C(=O)CN3C=C(C(=O)[O-])C=N3)CC2)C=C1	REAL300004282579	1	50	0.0	-83.81	390.05	10.72	-73.09
CC1=CC=C(C[N@@H+]2CCCN(C(=O)C3=CC=C(C=CC(=O)[O-])O3)CC2)C=C1	REAL300004282580	0	51	0.0	-68.23	399.28	12.26	-55.97
CC1=CC=C(C[N@H+]2CCCN(C(=O)C3=CC=C(C=CC(=O)[O-])O3)CC2)C=C1	REAL300004282580	1	51	0.0	-68.12	397.43	12.23	-55.89
CC1=CC=C(C[N@@H+]2CCCN(C(=O)C3(C(=O)[O-])CC4(CCC4)C3)CC2)C=C1	REAL300004282581	0	57	0.0	-58.62	407.73	12.86	-45.76
CC1=CC=C(C[N@H+]2CCCN(C(=O)C3(C(=O)[O-])CC4(CCC4)C3)CC2)C=C1	REAL300004282581	1	57	0.0	-51.65	413.01	12.91	-38.74
CC1=CC=C(C[N@@H+]2CCCN(C(=O)C3=CC=C(OCC(=O)[O-])C=C3)CC2)C=C1	REAL300004282582	0	54	0.0	-77.90	409.31	12.39	-65.51
CC1=CC=C(C[N@H+]2CCCN(C(=O)C3=CC=C(OCC(=O)[O-])C=C3)CC2)C=C1	REAL300004282582	1	54	0.0	-73.30	413.36	12.54	-60.76
CC1=CC=C(C[N@@H+]2CCCN(C(=O)CCSCC(=O)[O-])CC2)C=C1	REAL300004282583	0	50	0.0	-71.72	393.13	11.84	-59.88
CC1=CC=C(C[N@H+]2CCCN(C(=O)CCSCC(=O)[O-])CC2)C=C1	REAL300004282583	1	50	0.0	-71.88	393.14	11.83	-60.05
CC1=CC=C(C[N@@H+]2CCCN(C(=O)C3=CC=C(C(=O)[O-])C=N3)CC2)C=C1	REAL300004282584	0	49	0.0	-63.95	375.98	11.61	-52.34
CC1=CC=C(C[N@H+]2CCCN(C(=O)C3=CC=C(C(=O)[O-])C=N3)CC2)C=C1	REAL300004282584	1	49	0.0	-64.29	375.27	11.74	-52.55
CC1=CC=C(C[N@@H+]2CCCN(C(=O)COCC(=O)[O-])CC2)C=C1	REAL300004282585	0	47	0.0	-78.19	362.23	10.53	-67.66
CC1=CC=C(C[N@H+]2CCCN(C(=O)COCC(=O)[O-])CC2)C=C1	REAL300004282585	1	47	0.0	-78.26	362.20	10.52	-67.74
CC1=CC=C(C[N@H+]2CCCN(C(=O)C3=CC(C(=O)[O-])=NN3C)CC2)C=C1	REAL300004282586	0	50	0.0	-72.86	382.44	9.93	-62.93
CC1=CC=C(C[N@@H+]2CCCN(C(=O)C3=CC(C(=O)[O-])=NN3C)CC2)C=C1	REAL300004282586	1	50	0.0	-72.43	381.84	9.96	-62.47
CC1=CC=C(C[N@H+]2CCCN(C(=O)[C@H]3C[C@@H](C)[C@H](C(=O)[O-])O3)CC2)C=C1	REAL300004282587	0	54	0.0	-82.68	402.47	11.97	-70.71
CC1=CC=C(C[N@@H+]2CCCN(C(=O)[C@H]3C[C@@H](C)[C@H](C(=O)[O-])O3)CC2)C=C1	REAL300004282587	1	54	0.0	-78.41	401.96	11.96	-66.45
CC1=CC=C(C[N@@H+]2CCCN(C(=O)C(C)(C)CCC(=O)[O-])CC2)C=C1	REAL300004282588	0	55	0.0	-80.40	391.31	11.59	-68.81
CC1=CC=C(C[N@H+]2CCCN(C(=O)C(C)(C)CCC(=O)[O-])CC2)C=C1	REAL300004282588	1	55	0.0	-80.28	391.38	11.60	-68.68
CC1=CC=C(C[N@@H+]2CCCN(C(=O)C3=CC=C(CC(=O)[O-])C=C3)CC2)C=C1	REAL300004282589	0	53	0.0	-73.21	404.57	13.00	-60.21
CC1=CC=C(C[N@H+]2CCCN(C(=O)C3=CC=C(CC(=O)[O-])C=C3)CC2)C=C1	REAL300004282589	1	53	0.0	-72.91	404.48	13.04	-59.87
CC1=CC=C(C[N@@H+]2CCCN(C(=O)C3=CC=C(C=CC(=O)[O-])C=C3)CC2)C=C1	REAL300004282590	0	54	0.0	-79.73	410.41	13.39	-66.34
CC1=CC=C(C[N@H+]2CCCN(C(=O)C3=CC=C(C=CC(=O)[O-])C=C3)CC2)C=C1	REAL300004282590	1	54	0.0	-75.76	414.45	13.55	-62.21
CC1=CC=C(C[N@@H+]2CCCN(C(=O)C=CC3=CC(C(=O)[O-])=CO3)CC2)C=C1	REAL300004282591	0	51	0.0	-77.51	401.49	12.08	-65.43
CC1=CC=C(C[N@H+]2CCCN(C(=O)C=CC3=CC(C(=O)[O-])=CO3)CC2)C=C1	REAL300004282591	1	51	0.0	-77.52	401.42	12.07	-65.45
CC1=CC=C(C[N@@H+]2CCCN(C(=O)C3=CC=CC=C3CCC(=O)[O-])CC2)C=C1	REAL300004282592	0	56	0.0	-65.52	419.23	13.71	-51.81
CC1=CC=C(C[N@H+]2CCCN(C(=O)C3=CC=CC=C3CCC(=O)[O-])CC2)C=C1	REAL300004282592	1	56	0.0	-72.06	421.08	13.81	-58.25
CC1=CC=C(C[N@@H+]2CCCN(C(=O)COCC3=C(C(=O)[O-])N=CO3)CC2)C=C1	REAL300004282593	0	53	0.0	-79.97	416.13	8.42	-71.55
CC1=CC=C(C[N@H+]2CCCN(C(=O)COCC3=C(C(=O)[O-])N=CO3)CC2)C=C1	REAL300004282593	1	53	0.0	-86.35	416.03	8.42	-77.93
CC1=CC=C(C[N@@H+]2CCCN(C(=O)C=CC3=CC=C(C(=O)[O-])O3)CC2)C=C1	REAL300004282594	0	51	0.0	-70.30	403.02	12.45	-57.85
CC1=CC=C(C[N@H+]2CCCN(C(=O)C=CC3=CC=C(C(=O)[O-])O3)CC2)C=C1	REAL300004282594	1	51	0.0	-70.31	402.98	12.43	-57.88
CC1=CC=C(C[N@@H+]2CCCN(C(=O)[C@H]3CC[C@@H](C(=O)[O-])C3)CC2)C=C1	REAL300004282595	0	53	0.0	-81.32	387.26	11.95	-69.37
CC1=CC=C(C[N@H+]2CCCN(C(=O)[C@H]3CC[C@@H](C(=O)[O-])C3)CC2)C=C1	REAL300004282595	1	53	0.0	-80.91	388.91	12.06	-68.85
CC1=CC=C(C[N@@H+]2CCCN(C(=O)C3=CC=C(C)C(C(=O)[O-])=C3)CC2)C=C1	REAL300004282596	0	53	0.0	-76.67	398.86	12.80	-63.87
CC1=CC=C(C[N@H+]2CCCN(C(=O)C3=CC=C(C)C(C(=O)[O-])=C3)CC2)C=C1	REAL300004282596	1	53	0.0	-81.00	401.29	12.86	-68.14
CC1=CC=C(C[N@@H+]2CCCN(C(=O)C3=CN=CC(C(=O)[O-])=C3)CC2)C=C1	REAL300004282597	0	49	0.0	-79.47	372.39	10.21	-69.26
CC1=CC=C(C[N@H+]2CCCN(C(=O)C3=CN=CC(C(=O)[O-])=C3)CC2)C=C1	REAL300004282597	1	49	0.0	-64.45	378.22	10.51	-53.94
CC1=CC=C(C[N@@H+]2CCCN(C(=O)C3=CC(C(=O)[O-])=CN=C3C)CC2)C=C1	REAL300004282598	0	52	0.0	-67.24	396.64	11.12	-56.12
CC1=CC=C(C[N@H+]2CCCN(C(=O)C3=CC(C(=O)[O-])=CN=C3C)CC2)C=C1	REAL300004282598	1	52	0.0	-67.30	398.56	11.10	-56.20
CC1=CC=C(C[N@@H+]2CCCN(C(=O)CN3C=CC(C(=O)[O-])=N3)CC2)C=C1	REAL300004282599	0	50	0.0	-97.39	389.40	10.76	-86.63
CC1=CC=C(C[N@H+]2CCCN(C(=O)CN3C=CC(C(=O)[O-])=N3)CC2)C=C1	REAL300004282599	1	50	0.0	-91.82	389.41	10.75	-81.07
CC1=CC=C(C[N@@H+]2CCCN(C(=O)CCCN3C=CC(C(=O)[O-])=N3)CC2)C=C1	REAL300004282600	0	56	0.0	-96.68	433.03	12.16	-84.52
CC1=CC=C(C[N@H+]2CCCN(C(=O)CCCN3C=CC(C(=O)[O-])=N3)CC2)C=C1	REAL300004282600	1	56	0.0	-92.69	432.98	12.19	-80.50
CC1=CC=C(C[N@@H+]2CCCN(C(=O)[C@H]3CC[C@H]3C(=O)[O-])CC2)C=C1	REAL300004282601	0	50	0.0	-77.83	369.63	12.71	-65.12
CC1=CC=C(C[N@H+]2CCCN(C(=O)[C@H]3CC[C@H]3C(=O)[O-])CC2)C=C1	REAL300004282601	1	50	0.0	-79.06	369.20	11.58	-67.48
CC1=CC=C(C[N@@H+]2CCCN(C(=O)[C@H]3CC[C@@H](CCC(=O)[O-])O3)CC2)C=C1	REAL300004282602	0	57	0.0	-83.17	424.18	12.42	-70.75
CC1=CC=C(C[N@H+]2CCCN(C(=O)[C@H]3CC[C@@H](CCC(=O)[O-])O3)CC2)C=C1	REAL300004282602	1	57	0.0	-84.73	420.10	12.32	-72.41
CC1=CC=C(C[N@@H+]2CCCN(C(=O)CC[C@@H]3C[C@H](C(=O)[O-])CO3)CC2)C=C1	REAL300004282603	0	57	0.0	-75.60	425.54	11.44	-64.16
CC1=CC=C(C[N@H+]2CCCN(C(=O)CC[C@@H]3C[C@H](C(=O)[O-])CO3)CC2)C=C1	REAL300004282603	1	57	0.0	-73.59	424.80	11.39	-62.20
CC1=CC=C(C[N@@H+]2CCCN(C(=O)[C@H]3CC[C@H]3C(=O)[O-])CC2)C=C1	REAL300004282604	0	50	0.0	-77.83	369.63	12.71	-65.12
CC1=CC=C(C[N@H+]2CCCN(C(=O)[C@H]3CC[C@H]3C(=O)[O-])CC2)C=C1	REAL300004282604	1	50	0.0	-79.06	369.20	11.58	-67.48
CC1=CC=C(C[N@@H+]2CCCN(C(=O)[C@H]3C[C@H]3C(=O)[O-])CC2)C=C1	REAL300004282605	0	47	0.0	-52.59	355.28	10.99	-41.60
CC1=CC=C(C[N@H+]2CCCN(C(=O)[C@H]3C[C@H]3C(=O)[O-])CC2)C=C1	REAL300004282605	1	47	0.0	-69.55	358.37	11.04	-58.51
CC1=C(C(=O)N2CCC[N@H+](CC3=CC=C(C)C=C3)CC2)OC(C(=O)[O-])=C1	REAL300004282606	0	50	0.0	-60.90	382.97	11.71	-49.19
CC1=C(C(=O)N2CCC[N@@H+](CC3=CC=C(C)C=C3)CC2)OC(C(=O)[O-])=C1	REAL300004282606	1	50	0.0	-60.14	382.99	11.74	-48.40
CC1=CC=C(C[N@@H+]2CCCN(C(=O)[C@@H]3C4C=CC(CC4)[C@@H]3C(=O)[O-])CC2)C=C1	REAL300004282607	0	58	0.0	-67.40	409.32	13.86	-53.54
CC1=CC=C(C[N@H+]2CCCN(C(=O)[C@@H]3C4C=CC(CC4)[C@@H]3C(=O)[O-])CC2)C=C1	REAL300004282607	1	58	0.0	-73.75	411.37	13.66	-60.09
CCC(C(=O)[O-])C(=O)N1CCC[N@H+](CC2=CC=C(C)C=C2)CC1	REAL300004282608	0	49	0.0	-68.01	366.12	10.91	-57.10
CCC(C(=O)[O-])C(=O)N1CCC[N@@H+](CC2=CC=C(C)C=C2)CC1	REAL300004282608	1	49	0.0	-67.64	365.81	10.92	-56.72
CC1=CC=C(C[N@H+]2CCCN(C(=O)C(C(=O)[O-])C(C)C)CC2)C=C1	REAL300004282609	0	52	0.0	-46.52	367.68	11.16	-35.36
CC1=CC=C(C[N@@H+]2CCCN(C(=O)C(C(=O)[O-])C(C)C)CC2)C=C1	REAL300004282609	1	52	0.0	-70.42	384.02	11.42	-59.00
CC1=CC=C(C[N@@H+]2CCCN(C(=O)[C@H]3CCCC[C@H]3C(=O)[O-])CC2)C=C1	REAL300004282610	0	56	0.0	-70.13	392.11	13.05	-57.08
CC1=CC=C(C[N@H+]2CCCN(C(=O)[C@H]3CCCC[C@H]3C(=O)[O-])CC2)C=C1	REAL300004282610	1	56	0.0	-68.33	397.28	12.55	-55.78
CC1=CC=C(CN2CCCN(C(=O)C[N@@H+]3CCCC(C(=O)[O-])C3)CC2)C=C1	REAL300004282611	1	58	0.0	-47.24	423.88	10.99	-36.25
CC1=CC=C(CN2CCCN(C(=O)C[N@H+]3CCCC(C(=O)[O-])C3)CC2)C=C1	REAL300004282611	1	58	0.0	-47.30	422.24	10.44	-36.86
CC1=CC=C(C[N@@H+]2CCCN(C(=O)[C@@H]3C[C@H]3C(=O)[O-])CC2)C=C1	REAL300004282612	0	47	0.0	-71.70	360.21	11.18	-60.52
CC1=CC=C(C[N@H+]2CCCN(C(=O)[C@@H]3C[C@H]3C(=O)[O-])CC2)C=C1	REAL300004282612	1	47	0.0	-73.48	358.93	11.15	-62.33
CC1=CC=C(C[N@@H+]2CCCN(C(=O)C3(C(=O)[O-])CC3C3=CC=CC=C3)CC2)C=C1	REAL300004282613	0	57	0.0	-61.91	417.74	13.79	-48.12
CC1=CC=C(C[N@H+]2CCCN(C(=O)C3(C(=O)[O-])CC3C3=CC=CC=C3)CC2)C=C1	REAL300004282613	1	57	0.0	-54.75	429.76	14.25	-40.50
CC1=CC=C(C[N@@H+]2CCCN(C(=O)C3CC4(CC4C(=O)[O-])C3)CC2)C=C1	REAL300004282614	0	54	0.0	-78.33	403.09	12.89	-65.44
CC1=CC=C(C[N@H+]2CCCN(C(=O)C3CC4(CC4C(=O)[O-])C3)CC2)C=C1	REAL300004282614	1	54	0.0	-66.68	405.28	12.96	-53.72
CC1=CC=C(C[N@@H+]2CCCN(C(=O)[C@H]3C[C@@H](C(=O)[O-])C3)CC2)C=C1	REAL300004282615	0	50	0.0	-72.60	374.12	11.60	-61.00
CC1=CC=C(C[N@H+]2CCCN(C(=O)[C@H]3C[C@@H](C(=O)[O-])C3)CC2)C=C1	REAL300004282615	1	50	0.0	-78.98	374.99	11.60	-67.38
CC1=CC=C(C[N@H+]2CCCN(C(=O)[C@H]3C[C@]3(C(=O)[O-])C(C)C)CC2)C=C1	REAL300004282616	0	56	0.0	-82.45	414.16	13.49	-68.96
CC1=CC=C(C[N@@H+]2CCCN(C(=O)[C@H]3C[C@]3(C(=O)[O-])C(C)C)CC2)C=C1	REAL300004282616	1	56	0.0	-67.92	412.80	12.75	-55.17
CC1=CC=C(C[N@@H+]2CCCN(C(=O)C3=CC(C(=O)[O-])=CC=C3C)CC2)C=C1	REAL300004282617	0	53	0.0	-70.40	401.34	12.93	-57.47
CC1=CC=C(C[N@H+]2CCCN(C(=O)C3=CC(C(=O)[O-])=CC=C3C)CC2)C=C1	REAL300004282617	1	53	0.0	-70.44	403.28	12.91	-57.53
CC1=CC=C(C[N@@H+]2CCCN(C(=O)C3CC(C)(C(=O)[O-])C3)CC2)C=C1	REAL300004282618	0	53	0.0	-67.68	390.94	11.96	-55.72
CC1=CC=C(C[N@H+]2CCCN(C(=O)C3CC(C)(C(=O)[O-])C3)CC2)C=C1	REAL300004282618	1	53	0.0	-63.80	391.97	12.02	-51.78
CC1=CC=C(C[N@@H+]2CCCN(C(=O)C3=C(C(=O)[O-])SC=C3)CC2)C=C1	REAL300004282619	0	47	0.0	-69.02	371.30	12.19	-56.83
CC1=CC=C(C[N@H+]2CCCN(C(=O)C3=C(C(=O)[O-])SC=C3)CC2)C=C1	REAL300004282619	1	47	0.0	-67.41	372.64	12.28	-55.13
CC1=CC=C(C[N@@H+]2CCCN(C(=O)C3=CC(C(=O)[O-])=NN3)CC2)C=C1	REAL300004282620	0	47	0.0	-82.14	360.37	9.14	-73.00
CC1=CC=C(C[N@H+]2CCCN(C(=O)C3=CC(C(=O)[O-])=NN3)CC2)C=C1	REAL300004282620	1	47	0.0	-81.69	359.40	9.18	-72.51
CC1=CC=C(C[N@@H+]2CCCN(C(=O)C3=CN=CC(C(=O)[O-])=C3C)CC2)C=C1	REAL300004282621	0	52	0.0	-68.99	391.54	10.97	-58.02
CC1=CC=C(C[N@H+]2CCCN(C(=O)C3=CN=CC(C(=O)[O-])=C3C)CC2)C=C1	REAL300004282621	1	52	0.0	-70.14	391.25	10.92	-59.22
CCCC(C(=O)[O-])C(=O)N1CCC[N@H+](CC2=CC=C(C)C=C2)CC1	REAL300004282622	0	52	0.0	-68.61	387.77	11.71	-56.90
CCCC(C(=O)[O-])C(=O)N1CCC[N@@H+](CC2=CC=C(C)C=C2)CC1	REAL300004282622	1	52	0.0	-60.95	385.47	11.63	-49.32
CC1=CC=C(C[N@@H+]2CCCN(C(=O)C3=CC=C(C(=O)[O-])C=C3C)CC2)C=C1	REAL300004282623	0	53	0.0	-74.17	401.31	12.95	-61.22
CC1=CC=C(C[N@H+]2CCCN(C(=O)C3=CC=C(C(=O)[O-])C=C3C)CC2)C=C1	REAL300004282623	1	53	0.0	-74.33	403.28	12.89	-61.44
CC1=CC=C(C[N@@H+]2CCCN(C(=O)C3=CC=C(C(=O)[O-])C=C3Cl)CC2)C=C1	REAL300004282624	0	50	0.0	-70.49	398.43	12.77	-57.72
CC1=CC=C(C[N@H+]2CCCN(C(=O)C3=CC=C(C(=O)[O-])C=C3Cl)CC2)C=C1	REAL300004282624	1	50	0.0	-70.78	399.17	12.76	-58.02
CC1=CC=C(C[N@@H+]2CCCN(C(=O)C3CC4(CC(C(=O)[O-])C4)C3)CC2)C=C1	REAL300004282625	0	57	0.0	-74.51	422.48	13.42	-61.09
CC1=CC=C(C[N@H+]2CCCN(C(=O)C3CC4(CC(C(=O)[O-])C4)C3)CC2)C=C1	REAL300004282625	1	57	0.0	-76.86	423.55	13.45	-63.41
COC1=CC(C(=O)[O-])=NC(C(=O)N2CCC[N@H+](CC3=CC=C(C)C=C3)CC2)=C1	REAL300004282626	0	53	0.0	-51.47	403.27	10.96	-40.51
COC1=CC(C(=O)[O-])=NC(C(=O)N2CCC[N@@H+](CC3=CC=C(C)C=C3)CC2)=C1	REAL300004282626	1	53	0.0	-52.89	405.88	10.88	-42.01
CC1=CC=C(C[N@H+]2CCCN(C(=O)C3=CC=C(C(=O)[O-])N3C)CC2)C=C1	REAL300004282627	0	51	0.0	-74.20	382.65	11.47	-62.73
CC1=CC=C(C[N@@H+]2CCCN(C(=O)C3=CC=C(C(=O)[O-])N3C)CC2)C=C1	REAL300004282627	1	51	0.0	-73.85	383.00	11.51	-62.34
CC1=CC=C(C[N@@H+]2CCCN(C(=O)C3(C(=O)[O-])CC=CC3)CC2)C=C1	REAL300004282628	0	51	0.0	-62.42	368.11	11.51	-50.91
CC1=CC=C(C[N@H+]2CCCN(C(=O)C3(C(=O)[O-])CC=CC3)CC2)C=C1	REAL300004282628	1	51	0.0	-49.87	367.84	11.41	-38.46
CC1=CC=C(C[N@@H+]2CCCN(C(=O)C3=CC=C(CCC(=O)[O-])C=C3)CC2)C=C1	REAL300004282629	0	56	0.0	-77.12	421.87	13.69	-63.43
CC1=CC=C(C[N@H+]2CCCN(C(=O)C3=CC=C(CCC(=O)[O-])C=C3)CC2)C=C1	REAL300004282629	1	56	0.0	-73.24	425.87	13.84	-59.40
CC1=NNC(C(=O)N2CCC[N@H+](CC3=CC=C(C)C=C3)CC2)=C1C(=O)[O-]	REAL300004282630	0	50	0.0	-65.38	385.85	9.33	-56.05
CC1=NNC(C(=O)N2CCC[N@@H+](CC3=CC=C(C)C=C3)CC2)=C1C(=O)[O-]	REAL300004282630	1	50	0.0	-81.22	373.39	10.50	-70.72
CC1=C(C(=O)[O-])C(C(=O)N2CCC[N@H+](CC3=CC=C(C)C=C3)CC2)=NN1	REAL300004282630	1	50	0.0	-79.51	376.52	10.87	-68.64
CC1=C(C(=O)[O-])C(C(=O)N2CCC[N@@H+](CC3=CC=C(C)C=C3)CC2)=NN1	REAL300004282630	1	50	0.0	-78.50	377.80	10.86	-67.64
CC1=CC=C(C[N@@H+]2CCCN(C(=O)CC3(CC(=O)[O-])CC3)CC2)C=C1	REAL300004282631	0	53	0.0	-70.67	394.82	12.38	-58.29
CC1=CC=C(C[N@H+]2CCCN(C(=O)CC3(CC(=O)[O-])CC3)CC2)C=C1	REAL300004282631	1	53	0.0	-59.79	397.13	12.41	-47.38
CC1=CC=C(C[N@@H+]2CCCN(C(=O)C3CC4(C3)C(C(=O)[O-])C4(F)F)CC2)C=C1	REAL300004282632	0	54	0.0	-62.22	416.07	13.04	-49.18
CC1=CC=C(C[N@H+]2CCCN(C(=O)C3CC4(C3)C(C(=O)[O-])C4(F)F)CC2)C=C1	REAL300004282632	1	54	0.0	-84.53	416.54	13.05	-71.48
CC1=CC=C(C[N@@H+]2CCCN(C(=O)C3=CSC(C(=O)[O-])=N3)CC2)C=C1	REAL300004282633	0	46	0.0	-54.54	368.81	10.45	-44.09
CC1=CC=C(C[N@H+]2CCCN(C(=O)C3=CSC(C(=O)[O-])=N3)CC2)C=C1	REAL300004282633	1	46	0.0	-54.06	367.80	10.57	-43.49
COC(C(=O)[O-])C(=O)N1CCC[N@H+](CC2=CC=C(C)C=C2)CC1	REAL300004282634	0	47	0.0	-65.33	355.25	9.99	-55.34
COC(C(=O)[O-])C(=O)N1CCC[N@@H+](CC2=CC=C(C)C=C2)CC1	REAL300004282634	1	47	0.0	-62.55	352.90	9.95	-52.60
CC1=CC=C(C[N@@H+]2CCCN(C(=O)[C@@]3(C)C[C@H]3C(=O)[O-])CC2)C=C1	REAL300004282635	0	50	0.0	-43.82	365.49	11.00	-32.82
CC1=CC=C(C[N@H+]2CCCN(C(=O)[C@@]3(C)C[C@H]3C(=O)[O-])CC2)C=C1	REAL300004282635	1	50	0.0	-65.27	371.07	11.25	-54.02
CC1=C(C(=O)N2CCC[N@H+](CC3=CC=C(C)C=C3)CC2)C=C(C(=O)[O-])S1	REAL300004282636	0	50	0.0	-63.58	386.42	11.87	-51.71
CC1=C(C(=O)N2CCC[N@@H+](CC3=CC=C(C)C=C3)CC2)C=C(C(=O)[O-])S1	REAL300004282636	1	50	0.0	-64.65	387.55	11.93	-52.72
CC1=CC=C(C[N@@H+]2CCCN(C(=O)C3=C(F)C=CC(C(=O)[O-])=C3C)CC2)C=C1	REAL300004282637	0	53	0.0	-63.84	407.94	12.89	-50.95
CC1=CC=C(C[N@H+]2CCCN(C(=O)C3=C(F)C=CC(C(=O)[O-])=C3C)CC2)C=C1	REAL300004282637	1	53	0.0	-69.68	411.45	13.00	-56.68
CC1=CC=C(C[N@@H+]2CCCN(C(=O)CCC3=CC=CN=C3C(=O)[O-])CC2)C=C1	REAL300004282638	0	55	0.0	-79.47	417.02	12.13	-67.34
CC1=CC=C(C[N@H+]2CCCN(C(=O)CCC3=CC=CN=C3C(=O)[O-])CC2)C=C1	REAL300004282638	1	55	0.0	-67.29	416.89	12.11	-55.18
CC1=CC=C(C[N@@H+]2CCCN(C(=O)C34CC(C(=O)[O-])(C3)CO4)CC2)C=C1	REAL300004282639	0	52	0.0	-69.27	387.80	10.61	-58.66
CC1=CC=C(C[N@H+]2CCCN(C(=O)C34CC(C(=O)[O-])(C3)CO4)CC2)C=C1	REAL300004282639	1	52	0.0	-69.42	387.61	10.65	-58.77
CC1=CC=C(C[N@H+]2CCCN(C(=O)C(C)C(=O)[O-])CC2)C=C1	REAL300004282640	0	46	0.0	-75.33	343.88	11.06	-64.27
CC1=CC=C(C[N@@H+]2CCCN(C(=O)C(C)C(=O)[O-])CC2)C=C1	REAL300004282640	1	46	0.0	-75.74	339.34	11.00	-64.74
CC1=CC=C(C[N@@H+]2CCCN(C(=O)/C=C/C3=CC=C(C(=O)[O-])C=C3)CC2)C=C1	REAL300004282641	0	54	0.0	-81.73	416.99	13.82	-67.91
CC1=CC=C(C[N@H+]2CCCN(C(=O)/C=C/C3=CC=C(C(=O)[O-])C=C3)CC2)C=C1	REAL300004282641	1	54	0.0	-81.85	417.04	13.82	-68.03
CC1=CC=C(C[N@H+]2CCCN(C(=O)C3(C(=O)[O-])CC3C)CC2)C=C1	REAL300004282642	0	50	0.0	-52.43	372.99	11.40	-41.03
CC1=CC=C(C[N@@H+]2CCCN(C(=O)C3(C(=O)[O-])CC3C)CC2)C=C1	REAL300004282642	1	50	0.0	-65.55	374.88	11.42	-54.13
CC1=CC=C(C[N@@H+]2CCCN(C(=O)C3(C(=O)[O-])CC4(CCC4)C3)CC2)C=C1	REAL300004282643	0	57	0.0	-58.62	407.73	12.86	-45.76
CC1=CC=C(C[N@H+]2CCCN(C(=O)C3(C(=O)[O-])CC4(CCC4)C3)CC2)C=C1	REAL300004282643	1	57	0.0	-51.65	413.01	12.91	-38.74
CC1=CC=C(C[N@H+]2CCCN(C(=O)C3=C(C(=O)[O-])C=NN3C)CC2)C=C1	REAL300004282644	0	50	0.0	-61.35	389.61	9.93	-51.42
CC1=CC=C(C[N@@H+]2CCCN(C(=O)C3=C(C(=O)[O-])C=NN3C)CC2)C=C1	REAL300004282644	1	50	0.0	-78.56	388.51	9.91	-68.65
CC1=CC=C(C[N@@H+]2CCCN(C(=O)C3=CC4=C(N3)C(C(=O)[O-])=CS4)CC2)C=C1	REAL300004282645	0	51	0.0	-66.32	401.58	11.97	-54.35
CC1=CC=C(C[N@H+]2CCCN(C(=O)C3=CC4=C(N3)C(C(=O)[O-])=CS4)CC2)C=C1	REAL300004282645	1	51	0.0	-65.84	405.07	11.84	-54.00
CC1=CC=C(C[N@@H+]2CCCN(C(=O)C3=CC4=C(C=C(C(=O)[O-])S4)N3)CC2)C=C1	REAL300004282646	0	51	0.0	-77.02	405.20	11.96	-65.06
CC1=CC=C(C[N@H+]2CCCN(C(=O)C3=CC4=C(C=C(C(=O)[O-])S4)N3)CC2)C=C1	REAL300004282646	1	51	0.0	-78.82	400.77	12.19	-66.63
CC1=CC=C(C[N@@H+]2CCCN(C(=O)C3=CC4=C(N3)C(C(=O)[O-])=CO4)CC2)C=C1	REAL300004282647	0	51	0.0	-68.87	392.92	11.09	-57.78
CC1=CC=C(C[N@H+]2CCCN(C(=O)C3=CC4=C(N3)C(C(=O)[O-])=CO4)CC2)C=C1	REAL300004282647	1	51	0.0	-67.77	391.91	11.17	-56.60
CC1=CC=C(C[N@@H+]2CCCN(C(=O)C3=CC=CC(C(=O)[O-])=C3C)CC2)C=C1	REAL300004282648	0	53	0.0	-73.53	395.46	12.78	-60.75
CC1=CC=C(C[N@H+]2CCCN(C(=O)C3=CC=CC(C(=O)[O-])=C3C)CC2)C=C1	REAL300004282648	1	53	0.0	-75.62	395.71	12.75	-62.87
CC1=CC=C(C[N@@H+]2CCCN(C(=O)C=CC3=CC=C(C(=O)[O-])N=C3)CC2)C=C1	REAL300004282649	0	53	0.0	-82.55	412.84	12.03	-70.52
CC1=CC=C(C[N@H+]2CCCN(C(=O)C=CC3=CC=C(C(=O)[O-])N=C3)CC2)C=C1	REAL300004282649	1	53	0.0	-82.24	412.67	12.04	-70.20
C=C1CCC1(C(=O)[O-])C(=O)N1CCC[N@@H+](CC2=CC=C(C)C=C2)CC1	REAL300004282650	0	51	0.0	-63.17	367.35	11.21	-51.96
C=C1CCC1(C(=O)[O-])C(=O)N1CCC[N@H+](CC2=CC=C(C)C=C2)CC1	REAL300004282650	1	51	0.0	-50.24	376.60	11.51	-38.73
CC1=CC=C(C[N@@H+]2CCCN(C(=O)C3=CC(C(=O)[O-])=CS3)CC2)C=C1	REAL300004282651	0	47	0.0	-86.61	368.65	11.02	-75.59
CC1=CC=C(C[N@H+]2CCCN(C(=O)C3=CC(C(=O)[O-])=CS3)CC2)C=C1	REAL300004282651	1	47	0.0	-87.68	367.39	10.93	-76.75
CC1=CC=C(C[N@@H+]2CCCN(C(=O)[C@@H]3[C@H]4CC[C@H](O4)[C@@H]3C(=O)[O-])CC2)C=C1	REAL300004282652	0	55	0.0	-72.74	399.58	11.10	-61.64
CC1=CC=C(C[N@H+]2CCCN(C(=O)[C@@H]3[C@H]4CC[C@H](O4)[C@@H]3C(=O)[O-])CC2)C=C1	REAL300004282652	1	55	0.0	-58.92	395.53	11.26	-47.66
CC1=CC=C(C[N@H+]2CCCN(C(=O)[C@@]3(C(C)C)C[C@H]3C(=O)[O-])CC2)C=C1	REAL300004282653	0	56	0.0	-72.11	399.60	12.48	-59.63
CC1=CC=C(C[N@@H+]2CCCN(C(=O)[C@@]3(C(C)C)C[C@H]3C(=O)[O-])CC2)C=C1	REAL300004282653	1	56	0.0	-44.29	397.36	12.00	-32.29
CC1=CC=C(C[N@@H+]2CCCN(C(=O)CC3=CC=C(C(=O)[O-])C=C3C)CC2)C=C1	REAL300004282654	0	56	0.0	-89.75	424.68	13.80	-75.95
CC1=CC=C(C[N@H+]2CCCN(C(=O)CC3=CC=C(C(=O)[O-])C=C3C)CC2)C=C1	REAL300004282654	1	56	0.0	-88.76	424.67	13.78	-74.98
CC1=CC=C(C[N@@H+]2CCCN(C(=O)CC3=CC(C(=O)[O-])=CS3)CC2)C=C1	REAL300004282655	0	50	0.0	-80.69	399.51	12.47	-68.22
CC1=CC=C(C[N@H+]2CCCN(C(=O)CC3=CC(C(=O)[O-])=CS3)CC2)C=C1	REAL300004282655	1	50	0.0	-86.14	399.60	12.47	-73.67
CC1=CC=C(C[N@@H+]2CCCN(C(=O)CC3=CC=C(C(=O)[O-])C(F)=C3)CC2)C=C1	REAL300004282656	0	53	0.0	-89.86	412.51	13.35	-76.51
CC1=CC=C(C[N@H+]2CCCN(C(=O)CC3=CC=C(C(=O)[O-])C(F)=C3)CC2)C=C1	REAL300004282656	1	53	0.0	-91.17	412.53	13.35	-77.82
CC1=CC=C(C[N@@H+]2CCCN(C(=O)[C@H]3[C@@H](C(=O)[O-])C3(C)C)CC2)C=C1	REAL300004282657	0	53	0.0	-74.52	388.89	12.16	-62.36
CC1=CC=C(C[N@H+]2CCCN(C(=O)[C@H]3[C@@H](C(=O)[O-])C3(C)C)CC2)C=C1	REAL300004282657	1	53	0.0	-56.34	386.25	12.04	-44.30
CC1=CC=C(C[N@@H+]2CCCN(C(=O)C34CCC(C(=O)[O-])(CC3)CC4)CC2)C=C1	REAL300004282658	0	60	0.0	-78.12	418.04	12.97	-65.15
CC1=CC=C(C[N@H+]2CCCN(C(=O)C34CCC(C(=O)[O-])(CC3)CC4)CC2)C=C1	REAL300004282658	1	60	0.0	-78.37	417.95	12.95	-65.42
O=C([O-])C1CCC[N@H+](CC(=O)N2CCN(CC(F)(F)F)CC2)C1	REAL300004282735	0	45	0.0	-46.22	339.03	5.89	-40.33
O=C([O-])C1CCC[N@@H+](CC(=O)N2CCN(CC(F)(F)F)CC2)C1	REAL300004282735	1	45	0.0	-49.90	346.50	6.33	-43.57
COCC[NH+]1CCN(C(=O)CCC2=CC=C(C(=O)[O-])C=C2)CC1	REAL300004282786	1	47	0.0	-78.90	367.92	8.53	-70.37
COCC[NH+]1CCN(C(=O)C=CC2=CC=C(C(=O)[O-])C=C2)CC1	REAL300004282787	1	45	0.0	-79.38	355.26	8.19	-71.19
COCC[NH+]1CCN(C(=O)CNS(=O)(=O)C2=CC=C(C(=O)[O-])C=C2)CC1	REAL300004282788	1	49	0.0	-75.83	400.55	3.35	-72.48
COCC[NH+]1CCN(C(=O)CCC2=CC=CC=C2C(=O)[O-])CC1	REAL300004282793	1	47	0.0	-63.69	358.96	8.26	-55.43
COCC[NH+]1CCN(C(=O)C2=CC(C)=C(OCC(=O)[O-])C(C)=C2)CC1	REAL300004282794	1	51	0.0	-76.59	394.88	8.41	-68.18
COCC[NH+]1CCN(C(=O)CC2=CC=CC(C(=O)[O-])=C2)CC1	REAL300004282795	1	44	0.0	-86.92	346.53	7.67	-79.25
COCC[NH+]1CCN(C(=O)CC2=CC=C(C(=O)[O-])C=C2)CC1	REAL300004282797	1	44	0.0	-88.27	346.54	7.71	-80.56
COCC[NH+]1CCN(C(=O)C2=CC=CC=C2C2=CC=CC=C2C(=O)[O-])CC1	REAL300004282801	1	51	0.0	-80.02	388.37	10.48	-69.54
COCC[NH+]1CCN(C(=O)CC2CCC(C(=O)[O-])CC2)CC1	REAL300004282803	1	50	0.0	-70.43	358.31	7.67	-62.76
COCC[NH+]1CCN(C(=O)CC2CCCC3=CC=C(C(=O)[O-])C=C32)CC1	REAL300004282808	1	54	0.0	-67.24	400.53	9.94	-57.30
COCC[NH+]1CCN(C(=O)C2CC(C(=O)[O-])=NN2C2=CC=CC=C2)CC1	REAL300004282812	1	50	0.0	-87.10	389.31	7.54	-79.56
COCC[NH+]1CCN(C(=O)C=CC2=CC(C(=O)[O-])=CO2)CC1	REAL300004282816	1	42	0.0	-75.96	339.82	6.42	-69.54
COCC[NH+]1CCN(C(=O)COCC2=C(C(=O)[O-])N=CO2)CC1	REAL300004282818	1	44	0.0	-82.15	354.63	2.81	-79.34
COCC[NH+]1CCN(C(=O)C=CC2=CC=C(C(=O)[O-])O2)CC1	REAL300004282819	1	42	0.0	-68.34	341.38	6.79	-61.55
COCC[NH+]1CCN(C(=O)CCCN2C=CC(C(=O)[O-])=N2)CC1	REAL300004282822	1	47	0.0	-97.09	371.54	6.58	-90.51
COCC[NH+]1CCN(C(=O)CC[C@@H]2C[C@H](C(=O)[O-])CO2)CC1	REAL300004282824	1	48	0.0	-75.20	364.03	5.86	-69.34
COCC[NH+]1CCN(C(=O)[C@@H]2C3C=CC(CC3)[C@@H]2C(=O)[O-])CC1	REAL300004282825	1	49	0.0	-70.98	344.52	8.18	-62.80
COCCN1CCN(C(=O)C[N@@H+]2CCCC(C(=O)[O-])C2)CC1	REAL300004282826	0	49	0.0	-47.48	362.87	4.95	-42.53
COCCN1CCN(C(=O)C[N@H+]2CCCC(C(=O)[O-])C2)CC1	REAL300004282826	1	49	0.0	-44.46	355.39	4.51	-39.95
COCC[NH+]1CCN(C(=O)CN2C=C(C(=O)[O-])C3=CC=CC=C32)CC1	REAL300004282829	1	48	0.0	-98.51	379.69	9.03	-89.48
COCC[NH+]1CCN(C(=O)C2=CC=C(C(=O)[O-])C=C2C)CC1	REAL300004282832	1	44	0.0	-72.99	341.80	7.31	-65.68
COCC[NH+]1CCN(C(=O)C2CC3(CC(C(=O)[O-])C3)C2)CC1	REAL300004282834	1	48	0.0	-77.86	362.14	7.76	-70.10
COCC[NH+]1CCN(C(=O)C2CC3(C2)C(C(=O)[O-])C3(F)F)CC1	REAL300004282837	1	45	0.0	-85.20	355.14	7.46	-77.74
COCC[NH+]1CCN(C(=O)CCC2=CC=CN=C2C(=O)[O-])CC1	REAL300004282843	1	46	0.0	-67.36	354.75	6.52	-60.84
COCC[NH+]1CCN(C(=O)/C=C/C2=CC=C(C(=O)[O-])C=C2)CC1	REAL300004282844	1	45	0.0	-79.34	355.27	8.18	-71.16
COCC[NH+]1CCN(C(=O)C=CC2=CC=C(C(=O)[O-])N=C2)CC1	REAL300004282850	1	44	0.0	-80.03	351.08	6.38	-73.65
COCC[NH+]1CCN(C(=O)[C@@H]2[C@H]3CC[C@H](O3)[C@@H]2C(=O)[O-])CC1	REAL300004282851	1	46	0.0	-68.90	339.03	5.38	-63.52
COCC[NH+]1CCN(C(=O)C2=CC=CC3=C(C(=O)[O-])C=CC=C23)CC1	REAL300004282852	1	47	0.0	-77.52	361.44	8.76	-68.76
COCC[NH+]1CCN(C(=O)CC2=CC=C(C(=O)[O-])C=C2C)CC1	REAL300004282853	1	47	0.0	-90.26	363.25	8.19	-82.07
COCC[NH+]1CCN(C(=O)CC2=CC(C(=O)[O-])=CS2)CC1	REAL300004282854	1	41	0.0	-82.78	338.07	6.81	-75.97
COCC[NH+]1CCN(C(=O)CC2=CC=C(C(=O)[O-])C(F)=C2)CC1	REAL300004282855	1	44	0.0	-91.81	351.07	7.70	-84.11
O=C(C[N@H+]1CCCC(C(=O)[O-])C1)NC1=CC=C2OC3(CCCCC3)OC2=C1	REAL300004282936	1	53	0.0	-56.08	393.14	9.51	-46.57
O=C(C[N@@H+]1CCCC(C(=O)[O-])C1)NC1=CC=C2OC3(CCCCC3)OC2=C1	REAL300004282936	1	53	0.0	-50.50	392.31	9.06	-41.44
O=C([O-])C1CCC[N@H+](CC(=O)NC2=CC=CC=C2C2=CC=CS2)C1	REAL300004283101	0	44	0.0	-46.84	352.48	10.41	-36.43
O=C([O-])C1CCC[N@@H+](CC(=O)NC2=CC=CC=C2C2=CC=CS2)C1	REAL300004283101	1	44	0.0	-45.24	351.67	9.96	-35.28
O=C([O-])C1CCC[N@H+](CC(=O)NC2=CC=C(C3=CN4C=CC=CC4=N3)C=C2)C1	REAL300004283218	0	50	0.0	-58.25	396.72	11.45	-46.80
O=C([O-])C1CCC[N@@H+](CC(=O)NC2=CC=C(C3=CN4C=CC=CC4=N3)C=C2)C1	REAL300004283218	1	50	0.0	-56.12	390.36	11.49	-44.63
O=C([O-])C1=CC=C(C(=O)N2CCC[N@H+](CC3=CC=C(F)C=C3)CC2)C=C1	REAL300004283264	1	47	0.0	-79.07	367.38	11.64	-67.43
O=C([O-])C1=CC=C(C(=O)N2CCC[N@@H+](CC3=CC=C(F)C=C3)CC2)C=C1	REAL300004283264	1	47	0.0	-83.23	363.32	11.50	-71.73
O=C([O-])COC1=CC=CC(C(=O)N2CCC[N@H+](CC3=CC=C(F)C=C3)CC2)=C1	REAL300004283265	1	51	0.0	-93.56	392.84	11.72	-81.84
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CC1=C(C(=O)[O-])C=CC=C1C(=O)N1CCC[N@H+](CC2=CC=C(F)C=C2)CC1	REAL300004283375	1	50	0.0	-79.52	380.82	12.21	-67.31
CC1=C(C(=O)[O-])C=CC=C1C(=O)N1CCC[N@@H+](CC2=CC=C(F)C=C2)CC1	REAL300004283375	1	50	0.0	-78.42	380.49	12.19	-66.23
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C=C1CCC1(C(=O)[O-])C(=O)N1CCC[N@H+](CC2=CC=C(F)C=C2)CC1	REAL300004283377	1	48	0.0	-51.65	359.04	10.82	-40.83
C=C1CCC1(C(=O)[O-])C(=O)N1CCC[N@@H+](CC2=CC=C(F)C=C2)CC1	REAL300004283377	1	48	0.0	-68.75	352.38	10.61	-58.14
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CC(C)[C@]1(C(=O)N2CCC[N@H+](CC3=CC=C(F)C=C3)CC2)C[C@H]1C(=O)[O-]	REAL300004283380	1	53	0.0	-74.97	384.51	11.86	-63.11
CC(C)[C@]1(C(=O)N2CCC[N@@H+](CC3=CC=C(F)C=C3)CC2)C[C@H]1C(=O)[O-]	REAL300004283380	1	53	0.0	-47.00	382.37	11.39	-35.61
CC1=CC(C(=O)[O-])=CC=C1CC(=O)N1CCC[N@H+](CC2=CC=C(F)C=C2)CC1	REAL300004283381	1	53	0.0	-94.43	409.71	13.17	-81.26
CC1=CC(C(=O)[O-])=CC=C1CC(=O)N1CCC[N@@H+](CC2=CC=C(F)C=C2)CC1	REAL300004283381	1	53	0.0	-95.72	410.16	13.26	-82.46
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CC1(C)[C@H](C(=O)[O-])[C@@H]1C(=O)N1CCC[N@H+](CC2=CC=C(F)C=C2)CC1	REAL300004283384	1	50	0.0	-58.70	371.19	11.44	-47.26
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COC1=CC=C(C[N@H+]2CCCN(C(=O)C3=CC=CC(C(=O)[O-])=C3)CC2)C=C1	REAL300004283388	1	51	0.0	-91.33	386.43	10.70	-80.63
COC1=CC=C(C[N@@H+]2CCCN(C(=O)C3=CC=C(C(=O)[O-])S3)CC2)C=C1	REAL300004283389	1	48	0.0	-73.38	376.67	9.74	-63.64
COC1=CC=C(C[N@H+]2CCCN(C(=O)C3=CC=C(C(=O)[O-])S3)CC2)C=C1	REAL300004283389	1	48	0.0	-76.03	377.91	9.79	-66.24
COC1=CC=C(C[N@@H+]2CCCN(C(=O)C3=CC=CC(C(=O)[O-])=N3)CC2)C=C1	REAL300004283390	1	50	0.0	-52.97	381.79	10.30	-42.67
COC1=CC=C(C[N@H+]2CCCN(C(=O)C3=CC=CC(C(=O)[O-])=N3)CC2)C=C1	REAL300004283390	1	50	0.0	-57.22	380.99	10.24	-46.98
COC1=CC=C(C[N@@H+]2CCCN(C(=O)CCC3=CC=C(C(=O)[O-])C=C3)CC2)C=C1	REAL300004283391	0	57	0.0	-82.01	437.49	12.77	-69.24
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COC1=CC=C(C[N@@H+]2CCCN(C(=O)C3=CC=NC(C(=O)[O-])=C3)CC2)C=C1	REAL300004283392	0	50	0.0	-93.62	381.46	8.93	-84.69
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COC1=CC=C(C[N@@H+]2CCCN(C(=O)C=CC3=CC=C(C(=O)[O-])C=C3)CC2)C=C1	REAL300004283393	0	55	0.0	-84.34	425.12	12.46	-71.88
COC1=CC=C(C[N@H+]2CCCN(C(=O)C=CC3=CC=C(C(=O)[O-])C=C3)CC2)C=C1	REAL300004283393	1	55	0.0	-85.85	425.20	12.43	-73.42
COC1=CC=C(C[N@@H+]2CCCN(C(=O)C3=CC=C(C(=O)[O-])O3)CC2)C=C1	REAL300004283394	1	48	0.0	-62.30	374.23	9.69	-52.61
COC1=CC=C(C[N@H+]2CCCN(C(=O)C3=CC=C(C(=O)[O-])O3)CC2)C=C1	REAL300004283394	1	48	0.0	-65.10	374.17	9.68	-55.42
COC1=CC=C(C[N@@H+]2CCCN(C(=O)CCC3=CC=CC=C3C(=O)[O-])CC2)C=C1	REAL300004283395	0	57	0.0	-64.43	428.89	12.51	-51.92
COC1=CC=C(C[N@H+]2CCCN(C(=O)CCC3=CC=CC=C3C(=O)[O-])CC2)C=C1	REAL300004283395	1	57	0.0	-64.49	428.50	12.50	-51.99
COC1=CC=C(C[N@@H+]2CCCN(C(=O)CC3=CC=CC(C(=O)[O-])=C3)CC2)C=C1	REAL300004283396	0	54	0.0	-81.78	416.10	11.95	-69.83
COC1=CC=C(C[N@H+]2CCCN(C(=O)CC3=CC=CC(C(=O)[O-])=C3)CC2)C=C1	REAL300004283396	1	54	0.0	-83.39	416.12	11.93	-71.46
COC1=CC=C(C[N@@H+]2CCCN(C(=O)C3(C(=O)[O-])CC3)CC2)C=C1	REAL300004283397	0	48	0.0	-51.61	357.39	9.17	-42.44
COC1=CC=C(C[N@H+]2CCCN(C(=O)C3(C(=O)[O-])CC3)CC2)C=C1	REAL300004283397	1	48	0.0	-58.19	365.53	9.43	-48.76
COC1=CC=C(C[N@@H+]2CCCN(C(=O)C3(C(=O)[O-])CC3)CC2)C=C1	REAL300004283398	0	48	0.0	-51.61	357.39	9.17	-42.44
COC1=CC=C(C[N@H+]2CCCN(C(=O)C3(C(=O)[O-])CC3)CC2)C=C1	REAL300004283398	1	48	0.0	-58.19	365.53	9.43	-48.76
COC1=CC=C(C[N@@H+]2CCCN(C(=O)C3CCCC(C(=O)[O-])C3)CC2)C=C1	REAL300004283399	0	57	0.0	-89.18	405.46	11.04	-78.14
COC1=CC=C(C[N@H+]2CCCN(C(=O)C3CCCC(C(=O)[O-])C3)CC2)C=C1	REAL300004283399	1	57	0.0	-85.49	411.51	11.12	-74.37
COC1=CC=C(C[N@@H+]2CCCN(C(=O)C3=CC=C(C(=O)[O-])N=C3)CC2)C=C1	REAL300004283400	1	50	0.0	-77.35	386.14	8.99	-68.36
COC1=CC=C(C[N@H+]2CCCN(C(=O)C3=CC=C(C(=O)[O-])N=C3)CC2)C=C1	REAL300004283400	1	50	0.0	-81.01	380.62	8.82	-72.19
COC1=CC=C(C[N@@H+]2CCCN(C(=O)C3=CC=C(C(=O)[O-])C=N3)CC2)C=C1	REAL300004283401	1	50	0.0	-66.16	383.35	10.36	-55.80
COC1=CC=C(C[N@H+]2CCCN(C(=O)C3=CC=C(C(=O)[O-])C=N3)CC2)C=C1	REAL300004283401	1	50	0.0	-68.08	384.11	10.24	-57.84
COC1=CC=C(C[N@@H+]2CCCN(C(=O)CC(C)(C)CC(=O)[O-])CC2)C=C1	REAL300004283402	0	56	0.0	-75.94	400.60	10.72	-65.22
COC1=CC=C(C[N@H+]2CCCN(C(=O)CC(C)(C)CC(=O)[O-])CC2)C=C1	REAL300004283402	1	56	0.0	-76.79	400.55	10.71	-66.08
COC1=CC=C(C[N@@H+]2CCCN(C(=O)C3=CC=C(C(=O)[O-])C=C3F)CC2)C=C1	REAL300004283403	1	51	0.0	-73.79	399.28	11.04	-62.75
COC1=CC=C(C[N@H+]2CCCN(C(=O)C3=CC=C(C(=O)[O-])C=C3F)CC2)C=C1	REAL300004283403	1	51	0.0	-74.44	397.81	10.99	-63.45
COC1=CC=C(C[N@@H+]2CCCN(C(=O)C3=CN=C(C(=O)[O-])C=N3)CC2)C=C1	REAL300004283404	1	49	0.0	-69.41	379.70	8.36	-61.05
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COC1=CC=C(C[N@@H+]2CCCN(C(=O)[C@H]3CC[C@H](C(=O)[O-])CC3)CC2)C=C1	REAL300004283405	0	57	0.0	-76.96	411.59	11.14	-65.82
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COC1=CC=C(C[N@@H+]2CCCN(C(=O)C3CCC(C(=O)[O-])CC3)CC2)C=C1	REAL300004283406	0	57	0.0	-77.13	416.80	11.33	-65.80
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COC1=CC=C(C[N@@H+]2CCCN(C(=O)CC3=CC=C(C(=O)[O-])C=C3)CC2)C=C1	REAL300004283407	0	54	0.0	-89.85	416.09	11.96	-77.89
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COC1=CC=C(C[N@H+]2CCCN(C(=O)C3=CC=C(C(=O)[O-])C(C)=N3)CC2)C=C1	REAL300004283409	1	53	0.0	-68.75	399.91	10.87	-57.88
COC1=CC=C(C[N@@H+]2CCCN(C(=O)C3=CC=C(C(=O)[O-])C=C3)CC2)C=C1	REAL300004283410	0	51	0.0	-79.34	386.46	10.73	-68.61
COC1=CC=C(C[N@H+]2CCCN(C(=O)C3=CC=C(C(=O)[O-])C=C3)CC2)C=C1	REAL300004283410	1	51	0.0	-76.88	390.47	10.87	-66.01
COC1=CC=C(C[N@@H+]2CCCN(C(=O)[C@H]3CC[C@@H](C(=O)[O-])C3)CC2)C=C1	REAL300004283411	0	54	0.0	-83.61	395.32	10.61	-73.00
COC1=CC=C(C[N@H+]2CCCN(C(=O)[C@H]3CC[C@@H](C(=O)[O-])C3)CC2)C=C1	REAL300004283411	1	54	0.0	-84.93	398.09	10.69	-74.24
COC1=CC=C(C[N@@H+]2CCCN(C(=O)C3=CC=CC(CC(=O)[O-])=C3)CC2)C=C1	REAL300004283412	0	54	0.0	-79.16	412.76	11.68	-67.48
COC1=CC=C(C[N@H+]2CCCN(C(=O)C3=CC=CC(CC(=O)[O-])=C3)CC2)C=C1	REAL300004283412	1	54	0.0	-61.90	413.28	11.67	-50.23
COC1=CC=C(C[N@@H+]2CCCN(C(=O)C3=C(CC(=O)[O-])OC=C3)CC2)C=C1	REAL300004283413	1	51	0.0	-62.08	393.00	9.92	-52.16
COC1=CC=C(C[N@H+]2CCCN(C(=O)C3=C(CC(=O)[O-])OC=C3)CC2)C=C1	REAL300004283413	1	51	0.0	-80.92	395.03	9.93	-70.99
COC1=CC=C(C[N@@H+]2CCCN(C(=O)C3=C(CC(=O)[O-])OC=C3C)CC2)C=C1	REAL300004283414	1	54	0.0	-41.27	407.80	10.33	-30.94
COC1=CC=C(C[N@H+]2CCCN(C(=O)C3=C(CC(=O)[O-])OC=C3C)CC2)C=C1	REAL300004283414	1	54	0.0	-74.71	417.26	10.62	-64.09
COC1=CC=C(C[N@@H+]2CCCN(C(=O)C3=CC(C(=O)[O-])=CC=N3)CC2)C=C1	REAL300004283415	1	50	0.0	-78.35	383.58	10.42	-67.93
COC1=CC=C(C[N@H+]2CCCN(C(=O)C3=CC(C(=O)[O-])=CC=N3)CC2)C=C1	REAL300004283415	1	50	0.0	-78.79	383.53	10.40	-68.39
COC1=CC=C(C[N@@H+]2CCCN(C(=O)C34CC(C(=O)[O-])(C3)C4)CC2)C=C1	REAL300004283416	0	52	0.0	-75.53	389.25	10.58	-64.95
COC1=CC=C(C[N@H+]2CCCN(C(=O)C34CC(C(=O)[O-])(C3)C4)CC2)C=C1	REAL300004283416	1	52	0.0	-75.99	389.45	10.55	-65.44
COC1=CC=C(C[N@@H+]2CCCN(C(=O)C3(C(=O)[O-])CCC3)CC2)C=C1	REAL300004283417	0	51	0.0	-62.08	371.60	9.77	-52.31
COC1=CC=C(C[N@H+]2CCCN(C(=O)C3(C(=O)[O-])CCC3)CC2)C=C1	REAL300004283417	1	51	0.0	-69.70	372.17	9.68	-60.02
COC1=CC=C(C[N@@H+]2CCCN(C(=O)C(C)(C)C(=O)[O-])CC2)C=C1	REAL300004283418	0	50	0.0	-80.95	359.08	9.82	-71.13
COC1=CC=C(C[N@H+]2CCCN(C(=O)C(C)(C)C(=O)[O-])CC2)C=C1	REAL300004283418	1	50	0.0	-83.94	362.17	9.52	-74.42
COC1=CC=C(C[N@@H+]2CCCN(C(=O)CC3CCC(C(=O)[O-])CC3)CC2)C=C1	REAL300004283419	0	60	0.0	-83.82	436.24	12.22	-71.60
COC1=CC=C(C[N@H+]2CCCN(C(=O)CC3CCC(C(=O)[O-])CC3)CC2)C=C1	REAL300004283419	1	60	0.0	-66.34	427.91	11.92	-54.42
COC1=CC=C(C[N@@H+]2CCCN(C(=O)C34CCC(C(=O)[O-])(CC3)C4)CC2)C=C1	REAL300004283420	0	58	0.0	-87.35	417.42	11.28	-76.07
COC1=CC=C(C[N@H+]2CCCN(C(=O)C34CCC(C(=O)[O-])(CC3)C4)CC2)C=C1	REAL300004283420	1	58	0.0	-88.08	417.48	11.30	-76.78
COC1=CC=C(C[N@@H+]2CCCN(C(=O)CC(C)(C)CC(=O)[O-])CC2)C=C1	REAL300004283421	0	56	0.0	-75.94	400.60	10.72	-65.22
COC1=CC=C(C[N@H+]2CCCN(C(=O)CC(C)(C)CC(=O)[O-])CC2)C=C1	REAL300004283421	1	56	0.0	-76.79	400.55	10.71	-66.08
COC1=CC=C(C[N@@H+]2CCCN(C(=O)CCCC(=O)[O-])CC2)C=C1	REAL300004283422	0	50	0.0	-78.54	378.24	9.89	-68.65
COC1=CC=C(C[N@H+]2CCCN(C(=O)CCCC(=O)[O-])CC2)C=C1	REAL300004283422	1	50	0.0	-79.50	378.18	9.88	-69.62
COC1=CC=C(C[N@@H+]2CCCN(C(=O)CC(C)CC(=O)[O-])CC2)C=C1	REAL300004283423	0	53	0.0	-77.10	390.83	10.33	-66.77
COC1=CC=C(C[N@H+]2CCCN(C(=O)CC(C)CC(=O)[O-])CC2)C=C1	REAL300004283423	1	53	0.0	-79.57	390.92	10.33	-69.24
COC1=CC=C(C[N@@H+]2CCCN(C(=O)C3=NOC(C(=O)[O-])=C3)CC2)C=C1	REAL300004283424	1	47	0.0	-65.71	368.78	9.14	-56.57
COC1=CC=C(C[N@H+]2CCCN(C(=O)C3=NOC(C(=O)[O-])=C3)CC2)C=C1	REAL300004283424	1	47	0.0	-67.35	367.52	9.15	-58.20
COC1=CC=C(C[N@@H+]2CCCN(C(=O)C3(C(=O)[O-])CCCC3)CC2)C=C1	REAL300004283425	0	54	0.0	-66.97	383.39	10.17	-56.80
COC1=CC=C(C[N@H+]2CCCN(C(=O)C3(C(=O)[O-])CCCC3)CC2)C=C1	REAL300004283425	1	54	0.0	-51.97	382.99	10.07	-41.90
COC1=CC=C(C[N@@H+]2CCCN(C(=O)C3=C(C)OC(C(=O)[O-])=C3)CC2)C=C1	REAL300004283426	1	51	0.0	-72.01	395.35	10.19	-61.82
COC1=CC=C(C[N@H+]2CCCN(C(=O)C3=C(C)OC(C(=O)[O-])=C3)CC2)C=C1	REAL300004283426	1	51	0.0	-70.52	385.51	9.89	-60.63
COC1=CC=C(C[N@@H+]2CCCN(C(=O)C3=CC(C)=C(C(=O)[O-])O3)CC2)C=C1	REAL300004283427	1	51	0.0	-62.49	392.23	10.24	-52.25
COC1=CC=C(C[N@H+]2CCCN(C(=O)C3=CC(C)=C(C(=O)[O-])O3)CC2)C=C1	REAL300004283427	1	51	0.0	-64.22	390.95	10.25	-53.97
COC1=CC=C(C[N@@H+]2CCCN(C(=O)CN3C=C(C(=O)[O-])C=N3)CC2)C=C1	REAL300004283428	0	51	0.0	-86.50	398.23	9.35	-77.15
COC1=CC=C(C[N@H+]2CCCN(C(=O)CN3C=C(C(=O)[O-])C=N3)CC2)C=C1	REAL300004283428	1	51	0.0	-87.05	398.11	9.35	-77.70
COC1=CC=C(C[N@@H+]2CCCN(C(=O)C3=CC=C(C=CC(=O)[O-])O3)CC2)C=C1	REAL300004283429	1	52	0.0	-67.23	403.11	10.78	-56.45
COC1=CC=C(C[N@H+]2CCCN(C(=O)C3=CC=C(C=CC(=O)[O-])O3)CC2)C=C1	REAL300004283429	1	52	0.0	-73.60	405.99	10.86	-62.74
COC1=CC=C(C[N@@H+]2CCCN(C(=O)C3(C(=O)[O-])CC4(CCC4)C3)CC2)C=C1	REAL300004283430	0	58	0.0	-61.50	415.84	11.49	-50.01
COC1=CC=C(C[N@H+]2CCCN(C(=O)C3(C(=O)[O-])CC4(CCC4)C3)CC2)C=C1	REAL300004283430	1	58	0.0	-52.89	421.77	11.62	-41.27
COC1=CC=C(C[N@@H+]2CCCN(C(=O)C3=CC=C(OCC(=O)[O-])C=C3)CC2)C=C1	REAL300004283431	0	55	0.0	-80.49	417.45	11.02	-69.47
COC1=CC=C(C[N@H+]2CCCN(C(=O)C3=CC=C(OCC(=O)[O-])C=C3)CC2)C=C1	REAL300004283431	1	55	0.0	-76.70	421.49	11.15	-65.55
COC1=CC=C(C[N@@H+]2CCCN(C(=O)CCSCC(=O)[O-])CC2)C=C1	REAL300004283432	0	51	0.0	-74.32	401.30	10.48	-63.84
COC1=CC=C(C[N@H+]2CCCN(C(=O)CCSCC(=O)[O-])CC2)C=C1	REAL300004283432	1	51	0.0	-75.32	401.28	10.45	-64.87
COC1=CC=C(C[N@@H+]2CCCN(C(=O)C3=CC=C(C(=O)[O-])C=N3)CC2)C=C1	REAL300004283433	1	50	0.0	-66.16	383.35	10.36	-55.80
COC1=CC=C(C[N@H+]2CCCN(C(=O)C3=CC=C(C(=O)[O-])C=N3)CC2)C=C1	REAL300004283433	1	50	0.0	-68.08	384.11	10.24	-57.84
COC1=CC=C(C[N@@H+]2CCCN(C(=O)COCC(=O)[O-])CC2)C=C1	REAL300004283434	0	48	0.0	-80.62	370.40	9.18	-71.44
COC1=CC=C(C[N@H+]2CCCN(C(=O)COCC(=O)[O-])CC2)C=C1	REAL300004283434	1	48	0.0	-81.61	370.30	9.14	-72.47
COC1=CC=C(C[N@@H+]2CCCN(C(=O)C3=CC(C(=O)[O-])=NN3C)CC2)C=C1	REAL300004283435	1	51	0.0	-75.17	389.93	8.56	-66.61
COC1=CC=C(C[N@H+]2CCCN(C(=O)C3=CC(C(=O)[O-])=NN3C)CC2)C=C1	REAL300004283435	1	51	0.0	-76.05	390.55	8.57	-67.48
COC1=CC=C(C[N@@H+]2CCCN(C(=O)[C@H]3C[C@@H](C)[C@H](C(=O)[O-])O3)CC2)C=C1	REAL300004283436	0	55	0.0	-80.69	410.10	10.58	-70.11
COC1=CC=C(C[N@H+]2CCCN(C(=O)[C@H]3C[C@@H](C)[C@H](C(=O)[O-])O3)CC2)C=C1	REAL300004283436	1	55	0.0	-86.21	410.56	10.59	-75.62
COC1=CC=C(C[N@@H+]2CCCN(C(=O)C(C)(C)CCC(=O)[O-])CC2)C=C1	REAL300004283437	0	56	0.0	-82.89	399.40	10.22	-72.67
COC1=CC=C(C[N@H+]2CCCN(C(=O)C(C)(C)CCC(=O)[O-])CC2)C=C1	REAL300004283437	1	56	0.0	-83.91	399.48	10.21	-73.70
COC1=CC=C(C[N@@H+]2CCCN(C(=O)C3=CC=C(CC(=O)[O-])C=C3)CC2)C=C1	REAL300004283438	0	54	0.0	-75.80	412.66	11.63	-64.17
COC1=CC=C(C[N@H+]2CCCN(C(=O)C3=CC=C(CC(=O)[O-])C=C3)CC2)C=C1	REAL300004283438	1	54	0.0	-76.45	412.61	11.65	-64.80
COC1=CC=C(C[N@@H+]2CCCN(C(=O)C3=CC=C(C=CC(=O)[O-])C=C3)CC2)C=C1	REAL300004283439	0	55	0.0	-82.17	418.54	12.02	-70.15
COC1=CC=C(C[N@H+]2CCCN(C(=O)C3=CC=C(C=CC(=O)[O-])C=C3)CC2)C=C1	REAL300004283439	1	55	0.0	-79.14	422.59	12.16	-66.98
COC1=CC=C(C[N@@H+]2CCCN(C(=O)C=CC3=CC(C(=O)[O-])=CO3)CC2)C=C1	REAL300004283440	0	52	0.0	-80.06	409.59	10.71	-69.35
COC1=CC=C(C[N@H+]2CCCN(C(=O)C=CC3=CC(C(=O)[O-])=CO3)CC2)C=C1	REAL300004283440	1	52	0.0	-81.05	409.52	10.69	-70.36
COC1=CC=C(C[N@@H+]2CCCN(C(=O)C3=CC=CC=C3CCC(=O)[O-])CC2)C=C1	REAL300004283441	0	57	0.0	-66.63	427.31	12.32	-54.31
COC1=CC=C(C[N@H+]2CCCN(C(=O)C3=CC=CC=C3CCC(=O)[O-])CC2)C=C1	REAL300004283441	1	57	0.0	-75.07	429.18	12.43	-62.64
COC1=CC=C(C[N@@H+]2CCCN(C(=O)C=CC3=CC=C(C(=O)[O-])O3)CC2)C=C1	REAL300004283442	0	52	0.0	-72.05	411.29	11.08	-60.97
COC1=CC=C(C[N@H+]2CCCN(C(=O)C=CC3=CC=C(C(=O)[O-])O3)CC2)C=C1	REAL300004283442	1	52	0.0	-74.38	411.08	11.05	-63.33
COC1=CC=C(C[N@@H+]2CCCN(C(=O)[C@H]3CC[C@@H](C(=O)[O-])C3)CC2)C=C1	REAL300004283443	0	54	0.0	-83.61	395.32	10.61	-73.00
COC1=CC=C(C[N@H+]2CCCN(C(=O)[C@H]3CC[C@@H](C(=O)[O-])C3)CC2)C=C1	REAL300004283443	1	54	0.0	-84.93	398.09	10.69	-74.24
COC1=CC=C(C[N@@H+]2CCCN(C(=O)C3=CC=C(C)C(C(=O)[O-])=C3)CC2)C=C1	REAL300004283444	0	54	0.0	-78.50	406.98	11.46	-67.04
COC1=CC=C(C[N@H+]2CCCN(C(=O)C3=CC=C(C)C(C(=O)[O-])=C3)CC2)C=C1	REAL300004283444	1	54	0.0	-84.20	409.38	11.48	-72.72
COC1=CC=C(C[N@@H+]2CCCN(C(=O)C3=CN=CC(C(=O)[O-])=C3)CC2)C=C1	REAL300004283445	1	50	0.0	-66.43	385.38	9.06	-57.37
COC1=CC=C(C[N@H+]2CCCN(C(=O)C3=CN=CC(C(=O)[O-])=C3)CC2)C=C1	REAL300004283445	1	50	0.0	-67.65	386.29	9.12	-58.53
COC1=CC=C(C[N@@H+]2CCCN(C(=O)C3=CC(C(=O)[O-])=CN=C3C)CC2)C=C1	REAL300004283446	1	53	0.0	-70.13	404.71	9.74	-60.39
COC1=CC=C(C[N@H+]2CCCN(C(=O)C3=CC(C(=O)[O-])=CN=C3C)CC2)C=C1	REAL300004283446	1	53	0.0	-70.46	404.59	9.73	-60.73
COC1=CC=C(C[N@@H+]2CCCN(C(=O)CN3C=CC(C(=O)[O-])=N3)CC2)C=C1	REAL300004283447	0	51	0.0	-99.83	397.54	9.40	-90.43
COC1=CC=C(C[N@H+]2CCCN(C(=O)CN3C=CC(C(=O)[O-])=N3)CC2)C=C1	REAL300004283447	1	51	0.0	-94.98	397.42	9.38	-85.60
COC1=CC=C(C[N@@H+]2CCCN(C(=O)[C@H]3CC[C@H]3C(=O)[O-])CC2)C=C1	REAL300004283448	0	51	0.0	-79.56	377.72	11.33	-68.23
COC1=CC=C(C[N@H+]2CCCN(C(=O)[C@H]3CC[C@H]3C(=O)[O-])CC2)C=C1	REAL300004283448	1	51	0.0	-82.60	377.29	10.21	-72.39
COC1=CC=C(C[N@@H+]2CCCN(C(=O)[C@H]3CC[C@@H](CCC(=O)[O-])O3)CC2)C=C1	REAL300004283449	0	58	0.0	-85.62	432.34	11.06	-74.56
COC1=CC=C(C[N@H+]2CCCN(C(=O)[C@H]3CC[C@@H](CCC(=O)[O-])O3)CC2)C=C1	REAL300004283449	1	58	0.0	-88.02	428.20	10.95	-77.07
COC1=CC=C(C[N@@H+]2CCCN(C(=O)CC[C@@H]3C[C@H](C(=O)[O-])CO3)CC2)C=C1	REAL300004283450	0	58	0.0	-78.12	433.64	10.09	-68.03
COC1=CC=C(C[N@H+]2CCCN(C(=O)CC[C@@H]3C[C@H](C(=O)[O-])CO3)CC2)C=C1	REAL300004283450	1	58	0.0	-76.98	432.92	10.03	-66.95
COC1=CC=C(C[N@@H+]2CCCN(C(=O)[C@H]3CC[C@H]3C(=O)[O-])CC2)C=C1	REAL300004283451	0	51	0.0	-79.56	377.72	11.33	-68.23
COC1=CC=C(C[N@H+]2CCCN(C(=O)[C@H]3CC[C@H]3C(=O)[O-])CC2)C=C1	REAL300004283451	1	51	0.0	-82.60	377.29	10.21	-72.39
COC1=CC=C(C[N@@H+]2CCCN(C(=O)[C@H]3C[C@H]3C(=O)[O-])CC2)C=C1	REAL300004283452	0	48	0.0	-76.34	366.02	9.64	-66.70
COC1=CC=C(C[N@H+]2CCCN(C(=O)[C@H]3C[C@H]3C(=O)[O-])CC2)C=C1	REAL300004283452	1	48	0.0	-83.38	362.96	10.65	-72.73
COC1=CC=C(C[N@@H+]2CCCN(C(=O)C3=C(C)C=C(C(=O)[O-])O3)CC2)C=C1	REAL300004283453	1	51	0.0	-61.19	391.08	10.36	-50.83
COC1=CC=C(C[N@H+]2CCCN(C(=O)C3=C(C)C=C(C(=O)[O-])O3)CC2)C=C1	REAL300004283453	1	51	0.0	-66.09	392.29	10.35	-55.74
COC1=CC=C(C[N@@H+]2CCCN(C(=O)[C@@H]3C4C=CC(CC4)[C@@H]3C(=O)[O-])CC2)C=C1	REAL300004283454	0	59	0.0	-70.04	417.56	12.46	-57.58
COC1=CC=C(C[N@H+]2CCCN(C(=O)[C@@H]3C4C=CC(CC4)[C@@H]3C(=O)[O-])CC2)C=C1	REAL300004283454	1	59	0.0	-80.62	414.35	12.37	-68.25
CCC(C(=O)[O-])C(=O)N1CCC[N@H+](CC2=CC=C(OC)C=C2)CC1	REAL300004283455	0	50	0.0	-55.73	368.94	9.41	-46.32
CCC(C(=O)[O-])C(=O)N1CCC[N@@H+](CC2=CC=C(OC)C=C2)CC1	REAL300004283455	1	50	0.0	-70.28	373.89	9.56	-60.72
COC1=CC=C(C[N@@H+]2CCCN(C(=O)C(C(=O)[O-])C(C)C)CC2)C=C1	REAL300004283456	0	53	0.0	-73.23	392.13	10.05	-63.18
COC1=CC=C(C[N@H+]2CCCN(C(=O)C(C(=O)[O-])C(C)C)CC2)C=C1	REAL300004283456	1	53	0.0	-49.07	375.73	9.80	-39.27
COC1=CC=C(C[N@@H+]2CCCN(C(=O)[C@H]3CCCC[C@H]3C(=O)[O-])CC2)C=C1	REAL300004283457	0	57	0.0	-71.84	400.18	11.67	-60.17
COC1=CC=C(C[N@H+]2CCCN(C(=O)[C@H]3CCCC[C@H]3C(=O)[O-])CC2)C=C1	REAL300004283457	1	57	0.0	-71.77	405.37	11.20	-60.57
COC1=CC=C(CN2CCCN(C(=O)C[N@@H+]3CCCC(C(=O)[O-])C3)CC2)C=C1	REAL300004283458	0	59	0.0	-48.73	432.00	9.59	-39.14
COC1=CC=C(CN2CCCN(C(=O)C[N@H+]3CCCC(C(=O)[O-])C3)CC2)C=C1	REAL300004283458	1	59	0.0	-48.68	426.86	8.68	-40.00
COC1=CC=C(C[N@@H+]2CCCN(C(=O)[C@@H]3C[C@H]3C(=O)[O-])CC2)C=C1	REAL300004283459	0	48	0.0	-74.74	367.51	9.76	-64.98
COC1=CC=C(C[N@H+]2CCCN(C(=O)[C@@H]3C[C@H]3C(=O)[O-])CC2)C=C1	REAL300004283459	1	48	0.0	-77.06	367.01	9.77	-67.29
COC1=CC=C(C[N@@H+]2CCCN(C(=O)C3CC4(CC4C(=O)[O-])C3)CC2)C=C1	REAL300004283460	0	55	0.0	-80.90	411.10	11.52	-69.38
COC1=CC=C(C[N@H+]2CCCN(C(=O)C3CC4(CC4C(=O)[O-])C3)CC2)C=C1	REAL300004283460	1	55	0.0	-69.75	413.36	11.59	-58.16
COC1=CC=C(C[N@@H+]2CCCN(C(=O)[C@H]3C[C@@H](C(=O)[O-])C3)CC2)C=C1	REAL300004283461	0	51	0.0	-74.89	382.22	10.22	-64.67
COC1=CC=C(C[N@H+]2CCCN(C(=O)[C@H]3C[C@@H](C(=O)[O-])C3)CC2)C=C1	REAL300004283461	1	51	0.0	-82.17	383.05	10.24	-71.93
COC1=CC=C(C[N@@H+]2CCCN(C(=O)[C@H]3C[C@]3(C(=O)[O-])C(C)C)CC2)C=C1	REAL300004283462	0	57	0.0	-86.67	419.31	12.33	-74.34
COC1=CC=C(C[N@H+]2CCCN(C(=O)[C@H]3C[C@]3(C(=O)[O-])C(C)C)CC2)C=C1	REAL300004283462	1	57	0.0	-85.94	421.96	12.06	-73.88
COC1=CC=C(C[N@@H+]2CCCN(C(=O)C3=CC(C(=O)[O-])=CC=C3C)CC2)C=C1	REAL300004283463	0	54	0.0	-72.71	409.40	11.52	-61.19
COC1=CC=C(C[N@H+]2CCCN(C(=O)C3=CC(C(=O)[O-])=CC=C3C)CC2)C=C1	REAL300004283463	1	54	0.0	-73.63	411.34	11.54	-62.09
COC1=CC=C(C[N@@H+]2CCCN(C(=O)C3CC(C)(C(=O)[O-])C3)CC2)C=C1	REAL300004283464	0	54	0.0	-70.40	399.07	10.60	-59.80
COC1=CC=C(C[N@H+]2CCCN(C(=O)C3CC(C)(C(=O)[O-])C3)CC2)C=C1	REAL300004283464	1	54	0.0	-66.82	400.06	10.64	-56.18
COC1=CC=C(C[N@@H+]2CCCN(C(=O)C3=C(C(=O)[O-])SC=C3)CC2)C=C1	REAL300004283465	1	48	0.0	-70.08	379.31	10.81	-59.27
COC1=CC=C(C[N@H+]2CCCN(C(=O)C3=C(C(=O)[O-])SC=C3)CC2)C=C1	REAL300004283465	1	48	0.0	-70.44	380.72	10.90	-59.54
COC1=CC=C(C[N@@H+]2CCCN(C(=O)C3=CC(C(=O)[O-])=NN3)CC2)C=C1	REAL300004283466	1	48	0.0	-84.16	368.44	7.77	-76.39
COC1=CC=C(C[N@H+]2CCCN(C(=O)C3=CC(C(=O)[O-])=NN3)CC2)C=C1	REAL300004283466	1	48	0.0	-85.33	367.47	7.82	-77.51
COC1=CC=C(C[N@@H+]2CCCN(C(=O)C3=CN=CC(C(=O)[O-])=C3C)CC2)C=C1	REAL300004283467	1	53	0.0	-71.35	399.59	9.60	-61.75
COC1=CC=C(C[N@H+]2CCCN(C(=O)C3=CN=CC(C(=O)[O-])=C3C)CC2)C=C1	REAL300004283467	1	53	0.0	-73.34	399.33	9.54	-63.80
CCCC(C(=O)[O-])C(=O)N1CCC[N@H+](CC2=CC=C(OC)C=C2)CC1	REAL300004283468	0	53	0.0	-72.28	395.84	10.33	-61.95
CCCC(C(=O)[O-])C(=O)N1CCC[N@@H+](CC2=CC=C(OC)C=C2)CC1	REAL300004283468	1	53	0.0	-63.48	393.57	10.29	-53.19
COC1=CC=C(C[N@@H+]2CCCN(C(=O)C3=CC=C(C(=O)[O-])C=C3C)CC2)C=C1	REAL300004283469	0	54	0.0	-76.83	409.36	11.57	-65.26
COC1=CC=C(C[N@H+]2CCCN(C(=O)C3=CC=C(C(=O)[O-])C=C3C)CC2)C=C1	REAL300004283469	1	54	0.0	-77.52	411.41	11.52	-66.00
COC1=CC=C(C[N@@H+]2CCCN(C(=O)C3CC4(CC(C(=O)[O-])C4)C3)CC2)C=C1	REAL300004283470	0	58	0.0	-77.33	430.61	12.04	-65.29
COC1=CC=C(C[N@H+]2CCCN(C(=O)C3CC4(CC(C(=O)[O-])C4)C3)CC2)C=C1	REAL300004283470	1	58	0.0	-77.78	430.57	12.05	-65.73
COC1=CC=C(C[N@@H+]2CCCN(C(=O)C3=CC(OC)=CC(C(=O)[O-])=N3)CC2)C=C1	REAL300004283471	1	54	0.0	-53.79	413.92	9.51	-44.28
COC1=CC=C(C[N@H+]2CCCN(C(=O)C3=CC(OC)=CC(C(=O)[O-])=N3)CC2)C=C1	REAL300004283471	1	54	0.0	-55.76	411.36	9.59	-46.17
COC1=CC=C(C[N@@H+]2CCCN(C(=O)C3=CC=C(C(=O)[O-])N3C)CC2)C=C1	REAL300004283472	0	52	0.0	-76.34	391.09	10.12	-66.22
COC1=CC=C(C[N@H+]2CCCN(C(=O)C3=CC=C(C(=O)[O-])N3C)CC2)C=C1	REAL300004283472	1	52	0.0	-77.26	390.72	10.10	-67.16
COC1=CC=C(C[N@@H+]2CCCN(C(=O)C3(C(=O)[O-])CC=CC3)CC2)C=C1	REAL300004283473	0	52	0.0	-65.28	376.28	10.13	-55.15
COC1=CC=C(C[N@H+]2CCCN(C(=O)C3(C(=O)[O-])CC=CC3)CC2)C=C1	REAL300004283473	1	52	0.0	-65.30	374.30	10.03	-55.27
COC1=CC=C(C[N@@H+]2CCCN(C(=O)C3=CC=C(CCC(=O)[O-])C=C3)CC2)C=C1	REAL300004283474	0	57	0.0	-79.79	430.01	12.31	-67.48
COC1=CC=C(C[N@H+]2CCCN(C(=O)C3=CC=C(CCC(=O)[O-])C=C3)CC2)C=C1	REAL300004283474	1	57	0.0	-76.77	434.01	12.45	-64.32
COC1=CC=C(C[N@@H+]2CCCN(C(=O)C3=C(C(=O)[O-])C(C)=NN3)CC2)C=C1	REAL300004283475	0	51	0.0	-68.17	393.94	7.91	-60.26
COC1=CC=C(C[N@H+]2CCCN(C(=O)C3=C(C(=O)[O-])C(C)=NN3)CC2)C=C1	REAL300004283475	1	51	0.0	-84.66	379.31	9.19	-75.47
COC1=CC=C(C[N@@H+]2CCCN(C(=O)CC3(CC(=O)[O-])CC3)CC2)C=C1	REAL300004283476	0	54	0.0	-71.19	405.45	11.01	-60.18
COC1=CC=C(C[N@H+]2CCCN(C(=O)CC3(CC(=O)[O-])CC3)CC2)C=C1	REAL300004283476	1	54	0.0	-61.95	402.53	11.01	-50.94
COC1=CC=C(C[N@@H+]2CCCN(C(=O)C3=CSC(C(=O)[O-])=N3)CC2)C=C1	REAL300004283477	1	47	0.0	-55.84	376.85	9.07	-46.77
COC1=CC=C(C[N@H+]2CCCN(C(=O)C3=CSC(C(=O)[O-])=N3)CC2)C=C1	REAL300004283477	1	47	0.0	-58.10	375.88	9.20	-48.90
COC1=CC=C(C[N@H+]2CCCN(C(=O)C(OC)C(=O)[O-])CC2)C=C1	REAL300004283478	0	48	0.0	-68.51	363.31	8.61	-59.90
COC1=CC=C(C[N@@H+]2CCCN(C(=O)C(OC)C(=O)[O-])CC2)C=C1	REAL300004283478	1	48	0.0	-65.36	361.07	8.57	-56.79
COC1=CC=C(C[N@@H+]2CCCN(C(=O)[C@@]3(C)C[C@H]3C(=O)[O-])CC2)C=C1	REAL300004283479	0	51	0.0	-45.08	373.61	9.61	-35.47
COC1=CC=C(C[N@H+]2CCCN(C(=O)[C@@]3(C)C[C@H]3C(=O)[O-])CC2)C=C1	REAL300004283479	1	51	0.0	-79.35	381.22	10.54	-68.81
COC1=CC=C(C[N@@H+]2CCCN(C(=O)C3=C(C)SC(C(=O)[O-])=C3)CC2)C=C1	REAL300004283480	1	51	0.0	-70.88	401.33	10.73	-60.15
COC1=CC=C(C[N@H+]2CCCN(C(=O)C3=C(C)SC(C(=O)[O-])=C3)CC2)C=C1	REAL300004283480	1	51	0.0	-71.58	403.14	10.75	-60.83
COC1=CC=C(C[N@@H+]2CCCN(C(=O)CCC3=CC=CN=C3C(=O)[O-])CC2)C=C1	REAL300004283481	0	56	0.0	-82.49	425.08	10.72	-71.77
COC1=CC=C(C[N@H+]2CCCN(C(=O)CCC3=CC=CN=C3C(=O)[O-])CC2)C=C1	REAL300004283481	1	56	0.0	-70.33	424.99	10.73	-59.60
COC1=CC=C(C[N@@H+]2CCCN(C(=O)C34CC(C(=O)[O-])(C3)CO4)CC2)C=C1	REAL300004283482	1	53	0.0	-71.71	394.70	9.29	-62.42
COC1=CC=C(C[N@H+]2CCCN(C(=O)C34CC(C(=O)[O-])(C3)CO4)CC2)C=C1	REAL300004283482	1	53	0.0	-72.98	395.71	9.27	-63.71
COC1=CC=C(C[N@@H+]2CCCN(C(=O)C(C)C(=O)[O-])CC2)C=C1	REAL300004283483	0	47	0.0	-77.13	349.43	9.35	-67.78
COC1=CC=C(C[N@H+]2CCCN(C(=O)C(C)C(=O)[O-])CC2)C=C1	REAL300004283483	1	47	0.0	-78.13	351.04	9.69	-68.44
COC1=CC=C(C[N@@H+]2CCCN(C(=O)/C=C/C3=CC=C(C(=O)[O-])C=C3)CC2)C=C1	REAL300004283484	0	55	0.0	-84.38	425.21	12.46	-71.92
COC1=CC=C(C[N@H+]2CCCN(C(=O)/C=C/C3=CC=C(C(=O)[O-])C=C3)CC2)C=C1	REAL300004283484	1	55	0.0	-85.88	425.16	12.41	-73.47
COC1=CC=C(C[N@@H+]2CCCN(C(=O)C3(C(=O)[O-])CC3C)CC2)C=C1	REAL300004283485	0	51	0.0	-68.31	382.95	10.06	-58.25
COC1=CC=C(C[N@H+]2CCCN(C(=O)C3(C(=O)[O-])CC3C)CC2)C=C1	REAL300004283485	1	51	0.0	-55.12	381.05	10.02	-45.10
COC1=CC=C(C[N@@H+]2CCCN(C(=O)C3(C(=O)[O-])CC4(CCC4)C3)CC2)C=C1	REAL300004283486	0	58	0.0	-61.50	415.84	11.49	-50.01
COC1=CC=C(C[N@H+]2CCCN(C(=O)C3(C(=O)[O-])CC4(CCC4)C3)CC2)C=C1	REAL300004283486	1	58	0.0	-52.89	421.77	11.62	-41.27
COC1=CC=C(C[N@@H+]2CCCN(C(=O)C3=C(C(=O)[O-])C=NN3C)CC2)C=C1	REAL300004283487	1	51	0.0	-63.49	397.08	8.50	-54.99
COC1=CC=C(C[N@H+]2CCCN(C(=O)C3=C(C(=O)[O-])C=NN3C)CC2)C=C1	REAL300004283487	1	51	0.0	-64.12	397.70	8.55	-55.57
COC1=CC=C(C[N@@H+]2CCCN(C(=O)C3=CC4=C(N3)C(C(=O)[O-])=CO4)CC2)C=C1	REAL300004283488	0	52	0.0	-70.28	404.39	9.58	-60.70
COC1=CC=C(C[N@H+]2CCCN(C(=O)C3=CC4=C(N3)C(C(=O)[O-])=CO4)CC2)C=C1	REAL300004283488	1	52	0.0	-72.55	399.99	9.79	-62.76
COC1=CC=C(C[N@@H+]2CCCN(C(=O)C3=CC=CC(C(=O)[O-])=C3C)CC2)C=C1	REAL300004283489	0	54	0.0	-75.91	403.58	11.41	-64.50
COC1=CC=C(C[N@H+]2CCCN(C(=O)C3=CC=CC(C(=O)[O-])=C3C)CC2)C=C1	REAL300004283489	1	54	0.0	-78.64	403.77	11.39	-67.25
COC1=CC=C(C[N@@H+]2CCCN(C(=O)C=CC3=CC=C(C(=O)[O-])N=C3)CC2)C=C1	REAL300004283490	0	54	0.0	-84.81	420.92	10.65	-74.16
COC1=CC=C(C[N@H+]2CCCN(C(=O)C=CC3=CC=C(C(=O)[O-])N=C3)CC2)C=C1	REAL300004283490	1	54	0.0	-86.07	420.78	10.67	-75.40
C=C1CCC1(C(=O)[O-])C(=O)N1CCC[N@@H+](CC2=CC=C(OC)C=C2)CC1	REAL300004283491	0	52	0.0	-66.02	375.46	9.84	-56.18
C=C1CCC1(C(=O)[O-])C(=O)N1CCC[N@H+](CC2=CC=C(OC)C=C2)CC1	REAL300004283491	1	52	0.0	-50.61	382.13	10.05	-40.56
COC1=CC=C(C[N@@H+]2CCCN(C(=O)C3=CC(C(=O)[O-])=CS3)CC2)C=C1	REAL300004283492	1	48	0.0	-89.41	376.75	9.64	-79.77
COC1=CC=C(C[N@H+]2CCCN(C(=O)C3=CC(C(=O)[O-])=CS3)CC2)C=C1	REAL300004283492	1	48	0.0	-91.20	375.47	9.56	-81.64
COC1=CC=C(C[N@@H+]2CCCN(C(=O)[C@@H]3[C@H]4CC[C@H](O4)[C@@H]3C(=O)[O-])CC2)C=C1	REAL300004283493	0	56	0.0	-76.16	407.57	9.73	-66.43
COC1=CC=C(C[N@H+]2CCCN(C(=O)[C@@H]3[C@H]4CC[C@H](O4)[C@@H]3C(=O)[O-])CC2)C=C1	REAL300004283493	1	56	0.0	-60.89	404.44	10.07	-50.82
COC1=CC=C(C[N@@H+]2CCCN(C(=O)[C@@]3(C(C)C)C[C@H]3C(=O)[O-])CC2)C=C1	REAL300004283494	0	57	0.0	-45.76	405.46	10.62	-35.14
COC1=CC=C(C[N@H+]2CCCN(C(=O)[C@@]3(C(C)C)C[C@H]3C(=O)[O-])CC2)C=C1	REAL300004283494	1	57	0.0	-74.39	407.60	11.09	-63.30
COC1=CC=C(C[N@@H+]2CCCN(C(=O)CC3=CC=C(C(=O)[O-])C=C3C)CC2)C=C1	REAL300004283495	0	57	0.0	-92.27	432.82	12.44	-79.83
COC1=CC=C(C[N@H+]2CCCN(C(=O)CC3=CC=C(C(=O)[O-])C=C3C)CC2)C=C1	REAL300004283495	1	57	0.0	-92.51	432.81	12.40	-80.11
COC1=CC=C(C[N@@H+]2CCCN(C(=O)CC3=CC(C(=O)[O-])=CS3)CC2)C=C1	REAL300004283496	0	51	0.0	-82.93	407.64	11.10	-71.83
COC1=CC=C(C[N@H+]2CCCN(C(=O)CC3=CC(C(=O)[O-])=CS3)CC2)C=C1	REAL300004283496	1	51	0.0	-89.62	407.72	11.10	-78.52
COC1=CC=C(C[N@@H+]2CCCN(C(=O)[C@H]3[C@@H](C(=O)[O-])C3(C)C)CC2)C=C1	REAL300004283497	0	54	0.0	-77.14	396.91	10.78	-66.36
COC1=CC=C(C[N@H+]2CCCN(C(=O)[C@H]3[C@@H](C(=O)[O-])C3(C)C)CC2)C=C1	REAL300004283497	1	54	0.0	-58.35	394.31	10.67	-47.68
O=C([O-])C1=CC=C(C(=O)N2CCC[N@H+](CC3=CC=C(Cl)C=C3)CC2)C=C1	REAL300004283498	1	47	0.0	-78.08	377.70	12.09	-65.99
O=C([O-])C1=CC=C(C(=O)N2CCC[N@@H+](CC3=CC=C(Cl)C=C3)CC2)C=C1	REAL300004283498	1	47	0.0	-82.01	373.64	11.95	-70.06
O=C([O-])C1=CC=CC(C(=O)N2CCC[N@H+](CC3=CC=C(Cl)C=C3)CC2)=C1	REAL300004283499	1	47	0.0	-93.28	373.65	11.93	-81.35
O=C([O-])C1=CC=CC(C(=O)N2CCC[N@@H+](CC3=CC=C(Cl)C=C3)CC2)=C1	REAL300004283499	1	47	0.0	-70.95	377.85	12.12	-58.83
O=C([O-])C1=CC=CC(C(=O)N2CCC[N@H+](CC3=CC=C(Cl)C=C3)CC2)=N1	REAL300004283501	1	46	0.0	-55.28	368.26	11.45	-43.83
O=C([O-])C1=CC=CC(C(=O)N2CCC[N@@H+](CC3=CC=C(Cl)C=C3)CC2)=N1	REAL300004283501	1	46	0.0	-54.79	369.03	11.52	-43.27
O=C([O-])C1=CC(C(=O)N2CCC[N@H+](CC3=CC=C(Cl)C=C3)CC2)=CC=N1	REAL300004283502	1	46	0.0	-86.18	373.26	10.34	-75.84
O=C([O-])C1=CC(C(=O)N2CCC[N@@H+](CC3=CC=C(Cl)C=C3)CC2)=CC=N1	REAL300004283502	1	46	0.0	-96.18	368.66	10.15	-86.03
O=C([O-])C1=CC=C(C=CC(=O)N2CCC[N@H+](CC3=CC=C(Cl)C=C3)CC2)C=C1	REAL300004283503	1	51	0.0	-87.07	412.43	13.65	-73.42
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C[N@H+]1CCCC(CNC(=O)C2=CC(C(=O)[O-])=CC([N+](=O)[O-])=C2)C1	REAL300004283991	1	42	0.0	-63.36	344.16	8.07	-55.29
CC1=C(C(=O)[O-])C=NN1C1=CC=C(C(=O)NCC2CCC[N@@H+](C)C2)C=C1	REAL300004283992	0	50	0.0	-81.21	390.99	8.97	-72.24
CC1=C(C(=O)[O-])C=NN1C1=CC=C(C(=O)NCC2CCC[N@H+](C)C2)C=C1	REAL300004283992	1	50	0.0	-81.20	390.99	8.97	-72.23
C[N@@H+]1CCCC(CNC(=O)C2=CC(C(=O)[O-])=NN2C2=CC=CC=C2)C1	REAL300004283993	0	47	0.0	-78.84	366.47	7.97	-70.87
C[N@H+]1CCCC(CNC(=O)C2=CC(C(=O)[O-])=NN2C2=CC=CC=C2)C1	REAL300004283993	1	47	0.0	-78.20	374.10	8.42	-69.78
C[N@@H+]1CCCC(CNC(=O)CCC2=CC=CC=C2C(=O)[O-])C1	REAL300004283994	0	46	0.0	-72.88	345.76	8.18	-64.70
C[N@H+]1CCCC(CNC(=O)CCC2=CC=CC=C2C(=O)[O-])C1	REAL300004283994	1	46	0.0	-74.03	353.42	8.63	-65.40
CC1=CC(C(=O)NCC2CCC[N@@H+](C)C2)=CC(C)=C1OCC(=O)[O-]	REAL300004283995	0	50	0.0	-78.06	391.06	9.23	-68.83
CC1=CC(C(=O)NCC2CCC[N@H+](C)C2)=CC(C)=C1OCC(=O)[O-]	REAL300004283995	1	50	0.0	-78.70	383.45	8.79	-69.91
C[N@@H+]1CCCC(CNC(=O)C2=CC(Br)=CC(C(=O)[O-])=C2)C1	REAL300004283996	0	40	0.0	-78.97	329.63	7.56	-71.41
C[N@H+]1CCCC(CNC(=O)C2=CC(Br)=CC(C(=O)[O-])=C2)C1	REAL300004283996	1	40	0.0	-78.36	337.28	8.00	-70.36
C[N@@H+]1CCCC(CNC(=O)C2=CC=CC=C2C2=CC=CC=C2C(=O)[O-])C1	REAL300004283997	0	50	0.0	-74.95	374.34	10.35	-64.60
C[N@H+]1CCCC(CNC(=O)C2=CC=CC=C2C2=CC=CC=C2C(=O)[O-])C1	REAL300004283997	1	50	0.0	-74.47	382.05	10.79	-63.68
C[N@@H+]1CCCC(CNC(=O)C23CCC(C(=O)[O-])(CC2)CC3)C1	REAL300004283998	0	50	0.0	-77.50	359.52	8.30	-69.20
C[N@H+]1CCCC(CNC(=O)C23CCC(C(=O)[O-])(CC2)CC3)C1	REAL300004283998	1	50	0.0	-78.09	351.92	7.87	-70.22
C[N@@H+]1CCCC(CNC(=O)C2=CC=NC3=C(C(=O)[O-])C=NN32)C1	REAL300004283999	0	42	0.0	-78.40	337.83	6.72	-71.68
C[N@H+]1CCCC(CNC(=O)C2=CC=NC3=C(C(=O)[O-])C=NN32)C1	REAL300004283999	1	42	0.0	-78.37	337.87	6.71	-71.66
C[N@@H+]1CCCC(CNC(=O)C2=C(CC(=O)[O-])C3=CC=CC=C3N2)C1	REAL300004284000	0	47	0.0	-84.34	368.13	8.12	-76.22
C[N@H+]1CCCC(CNC(=O)C2=C(CC(=O)[O-])C3=CC=CC=C3N2)C1	REAL300004284000	1	47	0.0	-83.31	368.14	8.10	-75.21
C[N@@H+]1CCCC(CNC(=O)CC2CCCC3=CC=C(C(=O)[O-])C=C32)C1	REAL300004284001	0	53	0.0	-76.02	387.35	9.86	-66.16
C[N@H+]1CCCC(CNC(=O)CC2CCCC3=CC=C(C(=O)[O-])C=C32)C1	REAL300004284001	1	53	0.0	-75.28	394.89	10.30	-64.98
C[N@@H+]1CCCC(CNC(=O)C2=CC=C(OCC(=O)[O-])C=C2)C1	REAL300004284002	0	44	0.0	-75.80	346.99	7.70	-68.10
C[N@H+]1CCCC(CNC(=O)C2=CC=C(OCC(=O)[O-])C=C2)C1	REAL300004284002	1	44	0.0	-75.73	347.00	7.69	-68.04
C[N@@H+]1CCCC(CNC(=O)C2CC(C(=O)[O-])=NN2C2=CC=CC=C2)C1	REAL300004284003	0	49	0.0	-84.47	384.16	7.97	-76.50
C[N@H+]1CCCC(CNC(=O)C2CC(C(=O)[O-])=NN2C2=CC=CC=C2)C1	REAL300004284003	1	49	0.0	-83.44	384.34	7.98	-75.46
C[N@@H+]1CCCC(CNC(=O)C2=CC=C(C=CC(=O)[O-])C=C2)C1	REAL300004284004	0	44	0.0	-77.37	348.07	8.69	-68.68
C[N@H+]1CCCC(CNC(=O)C2=CC=C(C=CC(=O)[O-])C=C2)C1	REAL300004284004	1	44	0.0	-77.39	348.08	8.68	-68.71
C[N@@H+]1CCCC(CNC(=O)C2=CC=CC=C2CCC(=O)[O-])C1	REAL300004284005	0	46	0.0	-81.42	350.92	8.95	-72.47
C[N@H+]1CCCC(CNC(=O)C2=CC=CC=C2CCC(=O)[O-])C1	REAL300004284005	1	46	0.0	-81.25	350.99	8.94	-72.31
C[N@@H+]1CCCC(CNC(=O)COCC2=C(C(=O)[O-])N=CO2)C1	REAL300004284006	0	43	0.0	-85.21	341.12	2.69	-82.52
C[N@H+]1CCCC(CNC(=O)COCC2=C(C(=O)[O-])N=CO2)C1	REAL300004284006	1	43	0.0	-84.63	348.78	3.15	-81.48
C[N@@H+]1CCCC(CNC(=O)CCCN2C=CC(C(=O)[O-])=N2)C1	REAL300004284007	0	46	0.0	-95.01	358.07	6.50	-88.51
C[N@H+]1CCCC(CNC(=O)CCCN2C=CC(C(=O)[O-])=N2)C1	REAL300004284007	1	46	0.0	-94.42	365.70	6.95	-87.47
C[N@@H+]1CCCC(CNC(=O)[C@@H]2C3C=CC(CC3)[C@@H]2C(=O)[O-])C1	REAL300004284008	0	48	0.0	-64.33	347.69	8.48	-55.85
C[N@H+]1CCCC(CNC(=O)[C@@H]2C3C=CC(CC3)[C@@H]2C(=O)[O-])C1	REAL300004284008	1	48	0.0	-57.38	337.22	8.75	-48.63
C[N@@H+]1CCCC(CNC(=O)C2(C(=O)[O-])CC2C2=CC=CC=C2)C1	REAL300004284009	0	47	0.0	-59.76	349.01	9.08	-50.68
C[N@H+]1CCCC(CNC(=O)C2(C(=O)[O-])CC2C2=CC=CC=C2)C1	REAL300004284009	1	47	0.0	-59.07	356.01	9.43	-49.64
C[N@@H+]1CCCC(CNC(=O)C2=C(CC(=O)[O-])C3=CC=CC=C3N2)C1	REAL300004284010	0	47	0.0	-84.34	368.13	8.12	-76.22
C[N@H+]1CCCC(CNC(=O)C2=C(CC(=O)[O-])C3=CC=CC=C3N2)C1	REAL300004284010	1	47	0.0	-83.31	368.14	8.10	-75.21
C[N@@H+]1CCCC(CNC(=O)CN2C=C(C(=O)[O-])C3=CC=CC=C32)C1	REAL300004284011	0	47	0.0	-95.09	366.40	9.09	-86.00
C[N@H+]1CCCC(CNC(=O)CN2C=C(C(=O)[O-])C3=CC=CC=C32)C1	REAL300004284011	1	47	0.0	-94.63	374.02	9.52	-85.11
C[N@@H+]1CCCC(CNC(=O)C2=CC=C(C(=O)[O-])C=C2Cl)C1	REAL300004284012	0	40	0.0	-74.74	328.45	7.91	-66.83
C[N@H+]1CCCC(CNC(=O)C2=CC=C(C(=O)[O-])C=C2Cl)C1	REAL300004284012	1	40	0.0	-74.75	328.48	7.90	-66.85
COC1=CC(C(=O)[O-])=NC(C(=O)NCC2CCC[N@H+](C)C2)=C1	REAL300004284013	0	43	0.0	-64.32	336.21	4.55	-59.77
COC1=CC(C(=O)[O-])=NC(C(=O)NCC2CCC[N@@H+](C)C2)=C1	REAL300004284013	1	43	0.0	-63.56	343.84	4.99	-58.57
C[N@@H+]1CCCC(CNC(=O)C2=CC=C(CCC(=O)[O-])C=C2)C1	REAL300004284014	0	46	0.0	-75.17	359.57	8.99	-66.18
C[N@H+]1CCCC(CNC(=O)C2=CC=C(CCC(=O)[O-])C=C2)C1	REAL300004284014	1	46	0.0	-75.00	359.57	8.98	-66.02
C[N@@H+]1CCCC(CNC(=O)C2CC3(C2)C(C(=O)[O-])C3(F)F)C1	REAL300004284015	0	44	0.0	-71.63	349.66	7.88	-63.75
C[N@H+]1CCCC(CNC(=O)C2CC3(C2)C(C(=O)[O-])C3(F)F)C1	REAL300004284015	1	44	0.0	-68.63	349.63	7.88	-60.75
C[N@@H+]1CCCC(CNC(=O)C2=CC3=C(SC(C(=O)[O-])=C3)S2)C1	REAL300004284016	0	40	0.0	-76.96	345.78	7.99	-68.97
C[N@H+]1CCCC(CNC(=O)C2=CC3=C(SC(C(=O)[O-])=C3)S2)C1	REAL300004284016	1	40	0.0	-76.93	345.81	7.98	-68.95
COC1=CC(C(=O)[O-])=C(Cl)C(C(=O)NCC2CCC[N@H+](C)C2)=C1	REAL300004284017	0	44	0.0	-78.84	353.71	7.08	-71.76
COC1=CC(C(=O)[O-])=C(Cl)C(C(=O)NCC2CCC[N@@H+](C)C2)=C1	REAL300004284017	1	44	0.0	-78.81	353.69	7.10	-71.71
CC1=C(C(=O)[O-])C=CC(F)=C1C(=O)NCC1CCC[N@@H+](C)C1	REAL300004284018	0	43	0.0	-69.73	336.13	7.36	-62.37
CC1=C(C(=O)[O-])C=CC(F)=C1C(=O)NCC1CCC[N@H+](C)C1	REAL300004284018	1	43	0.0	-68.04	339.91	7.68	-60.36
C[N@@H+]1CCCC(CNC(=O)C2=CC3=C(C(=O)[O-])C=CC=C3S2)C1	REAL300004284019	0	43	0.0	-84.85	351.14	8.69	-76.16
C[N@H+]1CCCC(CNC(=O)C2=CC3=C(C(=O)[O-])C=CC=C3S2)C1	REAL300004284019	1	43	0.0	-84.86	351.16	8.67	-76.19
C[N@@H+]1CCCC(CNC(=O)CCC2=CC=CN=C2C(=O)[O-])C1	REAL300004284020	0	45	0.0	-79.31	341.91	6.42	-72.89
C[N@H+]1CCCC(CNC(=O)CCC2=CC=CN=C2C(=O)[O-])C1	REAL300004284020	1	45	0.0	-77.07	349.67	6.87	-70.20
C[N@@H+]1CCCC(CNC(=O)/C=C/C2=CC=C(C(=O)[O-])C=C2)C1	REAL300004284021	0	44	0.0	-80.21	342.86	8.15	-72.06
C[N@H+]1CCCC(CNC(=O)/C=C/C2=CC=C(C(=O)[O-])C=C2)C1	REAL300004284021	1	44	0.0	-79.59	350.52	8.60	-70.99
C[N@@H+]1CCCC(CNC(=O)C2=CC3=C(N2)C(C(=O)[O-])=CS3)C1	REAL300004284022	0	41	0.0	-68.44	333.54	5.97	-62.47
C[N@H+]1CCCC(CNC(=O)C2=CC3=C(N2)C(C(=O)[O-])=CS3)C1	REAL300004284022	1	41	0.0	-67.74	341.16	6.41	-61.33
C[N@@H+]1CCCC(CNC(=O)C2=CC3=C(C=C(C(=O)[O-])S3)N2)C1	REAL300004284023	0	41	0.0	-77.21	341.35	6.55	-70.66
C[N@H+]1CCCC(CNC(=O)C2=CC3=C(C=C(C(=O)[O-])S3)N2)C1	REAL300004284023	1	41	0.0	-77.19	341.35	6.54	-70.65
C[N@@H+]1CCCC(CNC(=O)C2=CC3=C(N2)C(C(=O)[O-])=CO3)C1	REAL300004284024	0	41	0.0	-69.79	324.90	5.11	-64.68
C[N@H+]1CCCC(CNC(=O)C2=CC3=C(N2)C(C(=O)[O-])=CO3)C1	REAL300004284024	1	41	0.0	-69.08	332.52	5.55	-63.53
C[N@@H+]1CCCC(CNC(=O)C=CC2=CC=C(C(=O)[O-])N=C2)C1	REAL300004284025	0	43	0.0	-81.58	338.67	6.37	-75.21
C[N@H+]1CCCC(CNC(=O)C=CC2=CC=C(C(=O)[O-])N=C2)C1	REAL300004284025	1	43	0.0	-80.99	346.27	6.81	-74.18
C[N@@H+]1CCCC(CNC(=O)C2=CC=CC3=C(C(=O)[O-])C=CC=C23)C1	REAL300004284026	0	46	0.0	-83.07	344.34	9.04	-74.03
C[N@H+]1CCCC(CNC(=O)C2=CC=CC3=C(C(=O)[O-])C=CC=C23)C1	REAL300004284026	1	46	0.0	-82.47	351.99	9.49	-72.98
CC1=CC(C(=O)[O-])=CC=C1CC(=O)NCC1CCC[N@@H+](C)C1	REAL300004284027	0	46	0.0	-87.92	349.74	8.10	-79.82
CC1=CC(C(=O)[O-])=CC=C1CC(=O)NCC1CCC[N@H+](C)C1	REAL300004284027	1	46	0.0	-87.68	357.77	8.59	-79.09
C[N@@H+]1CCCC(CNC(=O)CC2=CC=C(C(=O)[O-])C(F)=C2)C1	REAL300004284028	0	43	0.0	-89.23	337.56	7.66	-81.57
C[N@H+]1CCCC(CNC(=O)CC2=CC=C(C(=O)[O-])C(F)=C2)C1	REAL300004284028	1	43	0.0	-88.76	345.21	8.11	-80.65
C[N@@H+]1CCCC(CNC(=O)C2=C3CCCCC3=C(C(=O)[O-])S2)C1	REAL300004284029	0	47	0.0	-70.36	364.98	8.94	-61.42
C[N@H+]1CCCC(CNC(=O)C2=C3CCCCC3=C(C(=O)[O-])S2)C1	REAL300004284029	1	47	0.0	-71.16	357.37	8.49	-62.67
C[N@@H+]1CCCC(CNC(=O)C23CCC(C(=O)[O-])(CC2)CC3)C1	REAL300004284030	0	50	0.0	-77.50	359.52	8.30	-69.20
C[N@H+]1CCCC(CNC(=O)C23CCC(C(=O)[O-])(CC2)CC3)C1	REAL300004284030	1	50	0.0	-78.09	351.92	7.87	-70.22
CC[NH+]1CCN(C2=CC(CNC(=O)C3=CC=C(C(=O)[O-])C=C3)=CC=N2)CC1	REAL300004284031	0	51	0.0	-73.81	402.60	8.36	-65.45
CC[NH+]1CCN(C2=CC(CNC(=O)C3=CC=CC(OCC(=O)[O-])=C3)=CC=N2)CC1	REAL300004284032	0	55	0.0	-81.51	433.73	8.62	-72.89
CC[NH+]1CCN(C2=CC(CNC(=O)C3=CC=CC(C(=O)[O-])=C3)=CC=N2)CC1	REAL300004284033	0	51	0.0	-84.15	402.65	8.35	-75.80
CC[NH+]1CCN(C2=CC(CNC(=O)C3=CC=C(C(=O)[O-])S3)=CC=N2)CC1	REAL300004284034	0	48	0.0	-66.82	396.94	7.51	-59.31
CC[NH+]1CCN(C2=CC(CNC(=O)C3=CC=CC(C(=O)[O-])=N3)=CC=N2)CC1	REAL300004284035	0	50	0.0	-63.51	400.76	6.62	-56.89
CC[NH+]1CCN(C2=CC(CNC(=O)CCC3=CC=C(C(=O)[O-])C=C3)=CC=N2)CC1	REAL300004284036	0	57	0.0	-79.17	448.68	9.84	-69.33
CC[NH+]1CCN(C2=CC(CNC(=O)C3=CC=NC(C(=O)[O-])=C3)=CC=N2)CC1	REAL300004284037	0	50	0.0	-85.58	398.73	6.59	-78.99
CC[NH+]1CCN(C2=CC(CNC(=O)C=CC3=CC=C(C(=O)[O-])C=C3)=CC=N2)CC1	REAL300004284038	0	55	0.0	-78.15	437.16	9.54	-68.61
CC[NH+]1CCN(C2=CC(CNC(=O)C3=CC=C(C(=O)[O-])O3)=CC=N2)CC1	REAL300004284039	0	48	0.0	-62.76	389.08	6.74	-56.02
CC[NH+]1CCN(C2=CC(CNC(=O)CCC3=CC=CC=C3C(=O)[O-])=CC=N2)CC1	REAL300004284040	0	57	0.0	-77.52	440.03	9.58	-67.94
CC[NH+]1CCN(C2=CC(CNC(=O)CC3=CC=CC(C(=O)[O-])=C3)=CC=N2)CC1	REAL300004284041	0	54	0.0	-82.60	427.32	9.02	-73.58
CC[NH+]1CCN(C2=CC(CNC(=O)C3(C(=O)[O-])CC3)=CC=N2)CC1	REAL300004284042	0	48	0.0	-56.84	373.20	6.90	-49.94
CC[NH+]1CCN(C2=CC(CNC(=O)C3(C(=O)[O-])CC3)=CC=N2)CC1	REAL300004284043	0	48	0.0	-56.84	373.20	6.90	-49.94
CC[NH+]1CCN(C2=CC(CNC(=O)C3CCCC(C(=O)[O-])C3)=CC=N2)CC1	REAL300004284044	0	57	0.0	-83.66	422.20	8.42	-75.24
CC[NH+]1CCN(C2=CC(CNC(=O)C3=CC=C(C(=O)[O-])N=C3)=CC=N2)CC1	REAL300004284045	0	50	0.0	-72.71	398.52	6.58	-66.13
CC[NH+]1CCN(C2=CC(CNC(=O)C3=CC=C(C(=O)[O-])C=N3)=CC=N2)CC1	REAL300004284046	0	50	0.0	-64.91	400.05	6.61	-58.30
CC[NH+]1CCN(C2=CC(CNC(=O)CC(C)(C)CC(=O)[O-])=CC=N2)CC1	REAL300004284047	0	56	0.0	-74.17	411.80	7.78	-66.39
CC[NH+]1CCN(C2=CC(CNC(=O)C3=CC=C(C(=O)[O-])C=C3F)=CC=N2)CC1	REAL300004284048	0	51	0.0	-73.22	407.17	8.42	-64.80
CC[NH+]1CCN(C2=CC(CNC(=O)C3=CN=C(C(=O)[O-])C=N3)=CC=N2)CC1	REAL300004284049	0	49	0.0	-66.89	395.63	4.76	-62.13
CC[NH+]1CCN(C2=CC(CNC(=O)[C@H]3CC[C@H](C(=O)[O-])CC3)=CC=N2)CC1	REAL300004284050	0	57	0.0	-73.55	427.45	8.56	-64.99
CC[NH+]1CCN(C2=CC(CNC(=O)C3CCC(C(=O)[O-])CC3)=CC=N2)CC1	REAL300004284051	0	57	0.0	-82.24	420.91	8.41	-73.83
CC[NH+]1CCN(C2=CC(CNC(=O)CC3=CC=C(C(=O)[O-])C=C3)=CC=N2)CC1	REAL300004284052	0	54	0.0	-85.28	427.28	9.03	-76.25
CC[NH+]1CCN(C2=CC(CNC(=O)CN3C=C(C(=O)[O-])N=N3)=CC=N2)CC1	REAL300004284053	0	50	0.0	-88.19	404.46	5.01	-83.18
CC[NH+]1CCN(C2=CC(CNC(=O)C3=CC=C(C(=O)[O-])C(C)=N3)=CC=N2)CC1	REAL300004284054	0	53	0.0	-64.88	416.32	7.13	-57.75
CC[NH+]1CCN(C2=CC(CNC(=O)C3=CC=C(C(=O)[O-])C=C3)=CC=N2)CC1	REAL300004284055	0	51	0.0	-73.81	402.60	8.36	-65.45
CC[NH+]1CCN(C2=CC(CNC(=O)[C@H]3CC[C@@H](C(=O)[O-])C3)=CC=N2)CC1	REAL300004284056	0	54	0.0	-80.94	409.97	7.95	-72.99
CC[NH+]1CCN(C2=CC(CNC(=O)C3=CC=CC(CC(=O)[O-])=C3)=CC=N2)CC1	REAL300004284057	0	54	0.0	-77.51	424.83	9.11	-68.40
CC[NH+]1CCN(C2=CC(CNC(=O)C3=C(CC(=O)[O-])OC=C3)=CC=N2)CC1	REAL300004284058	0	51	0.0	-78.37	405.09	7.26	-71.11
CC[NH+]1CCN(C2=CC(CNC(=O)C3=C(CC(=O)[O-])OC=C3C)=CC=N2)CC1	REAL300004284059	0	54	0.0	-81.02	431.93	7.88	-73.14
CC[NH+]1CCN(C2=CC(CNC(=O)C3=CC(C(=O)[O-])=CC=N3)=CC=N2)CC1	REAL300004284060	0	50	0.0	-73.89	400.24	6.63	-67.26
CC[NH+]1CCN(C2=CC(CNC(=O)C34CC(C(=O)[O-])(C3)C4)=CC=N2)CC1	REAL300004284061	0	52	0.0	-71.72	405.88	7.93	-63.79
CC[NH+]1CCN(C2=CC(CNC(=O)C3(C(=O)[O-])CCC3)=CC=N2)CC1	REAL300004284062	0	51	0.0	-63.88	389.45	7.34	-56.54
CC[NH+]1CCN(C2=CC(CNC(=O)C(C)(C)C(=O)[O-])=CC=N2)CC1	REAL300004284063	0	50	0.0	-78.61	382.52	7.55	-71.06
CC[NH+]1CCN(C2=CC(CNC(=O)CC3CCC(C(=O)[O-])CC3)=CC=N2)CC1	REAL300004284064	0	60	0.0	-80.53	447.41	9.28	-71.25
CC[NH+]1CCN(C2=CC(CNC(=O)C34CCC(C(=O)[O-])(CC3)C4)=CC=N2)CC1	REAL300004284065	0	58	0.0	-81.03	436.58	8.74	-72.29
CC[NH+]1CCN(C2=CC(CNC(=O)CC(C)(C)CC(=O)[O-])=CC=N2)CC1	REAL300004284066	0	56	0.0	-74.17	411.80	7.78	-66.39
CC[NH+]1CCN(C2=CC(CNC(=O)CCCC(=O)[O-])=CC=N2)CC1	REAL300004284067	0	50	0.0	-77.58	389.44	6.96	-70.62
CC[NH+]1CCN(C2=CC(CNC(=O)CC(C)CC(=O)[O-])=CC=N2)CC1	REAL300004284068	0	53	0.0	-76.66	402.05	7.40	-69.26
CC[NH+]1CCN(C2=CC(CNC(=O)C3=NOC(C(=O)[O-])=C3)=CC=N2)CC1	REAL300004284069	0	47	0.0	-63.37	383.51	5.92	-57.45
CC[NH+]1CCN(C2=CC(CNC(=O)C3(C(=O)[O-])CCCC3)=CC=N2)CC1	REAL300004284070	0	54	0.0	-67.09	406.81	8.02	-59.07
CC[NH+]1CCN(C2=CC(CNC(=O)C3=C(C)OC(C(=O)[O-])=C3)=CC=N2)CC1	REAL300004284071	0	51	0.0	-66.88	405.78	7.51	-59.37
CC[NH+]1CCN(C2=CC(CNC(=O)C3=CC(C)=C(C(=O)[O-])O3)=CC=N2)CC1	REAL300004284072	0	51	0.0	-63.17	407.00	7.32	-55.85
CC[NH+]1CCN(C2=CC(CNC(=O)CN3C=C(C(=O)[O-])C=N3)=CC=N2)CC1	REAL300004284073	0	51	0.0	-83.41	409.36	6.50	-76.91
CC[NH+]1CCN(C2=CC(CNC(=O)C3=CC=C(C=CC(=O)[O-])O3)=CC=N2)CC1	REAL300004284074	0	52	0.0	-65.47	422.20	7.93	-57.54
CC[NH+]1CCN(C2=CC(CNC(=O)C3(C(=O)[O-])CC4(CCC4)C3)=CC=N2)CC1	REAL300004284075	0	58	0.0	-63.95	433.77	9.05	-54.90
CC[NH+]1CCN(C2=CC(CNC(=O)C3=CC=C(OCC(=O)[O-])C=C3)=CC=N2)CC1	REAL300004284076	0	55	0.0	-73.67	433.65	8.63	-65.04
CC[NH+]1CCN(C2=CC(CNC(=O)CCSCC(=O)[O-])=CC=N2)CC1	REAL300004284077	0	51	0.0	-72.60	412.47	7.54	-65.06
CC[NH+]1CCN(C2=CC(CNC(=O)C3=CC=C(C(=O)[O-])C=N3)=CC=N2)CC1	REAL300004284078	0	50	0.0	-64.91	400.05	6.61	-58.30
CC[NH+]1CCN(C2=CC(CNC(=O)COCC(=O)[O-])=CC=N2)CC1	REAL300004284079	0	48	0.0	-79.86	381.57	6.21	-73.65
CC[NH+]1CCN(C2=CC(CNC(=O)C3=CC(C(=O)[O-])=NN3C)=CC=N2)CC1	REAL300004284080	0	51	0.0	-70.80	405.09	6.01	-64.79
CC[NH+]1CCN(C2=CC(CNC(=O)[C@H]3C[C@@H](C)[C@H](C(=O)[O-])O3)=CC=N2)CC1	REAL300004284081	0	55	0.0	-81.80	424.53	7.82	-73.98
CC[NH+]1CCN(C2=CC(CNC(=O)C(C)(C)CCC(=O)[O-])=CC=N2)CC1	REAL300004284082	0	56	0.0	-78.83	420.60	7.90	-70.93
CC[NH+]1CCN(C2=CC(CNC(=O)C3=CC=C(CC(=O)[O-])C=C3)=CC=N2)CC1	REAL300004284083	0	54	0.0	-72.76	424.79	9.13	-63.63
CC[NH+]1CCN(C2=CC(CNC(=O)C3=CC=C(C=CC(=O)[O-])C=C3)=CC=N2)CC1	REAL300004284084	0	55	0.0	-75.25	434.69	9.64	-65.61
CC[NH+]1CCN(C2=CC(CNC(=O)C=CC3=CC(C(=O)[O-])=CO3)=CC=N2)CC1	REAL300004284085	0	52	0.0	-75.23	421.72	7.78	-67.45
CC[NH+]1CCN(C2=CC(CNC(=O)C3=CC=CC=C3CCC(=O)[O-])=CC=N2)CC1	REAL300004284086	0	57	0.0	-84.40	437.66	9.88	-74.52
CC[NH+]1CCN(C2=CC(CNC(=O)C=CC3=CC=C(C(=O)[O-])O3)=CC=N2)CC1	REAL300004284087	0	52	0.0	-70.51	423.25	8.15	-62.36
CC[NH+]1CCN(C2=CC(CNC(=O)[C@H]3CC[C@@H](C(=O)[O-])C3)=CC=N2)CC1	REAL300004284088	0	54	0.0	-80.94	409.97	7.95	-72.99
CC[NH+]1CCN(C2=CC(CNC(=O)C3=CC=C(C)C(C(=O)[O-])=C3)=CC=N2)CC1	REAL300004284089	0	54	0.0	-83.79	418.63	8.89	-74.90
CC[NH+]1CCN(C2=CC(CNC(=O)C3=CN=CC(C(=O)[O-])=C3)=CC=N2)CC1	REAL300004284090	0	50	0.0	-75.60	397.81	6.56	-69.04
CC[NH+]1CCN(C2=CC(CNC(=O)C3=CC(C(=O)[O-])=CN=C3C)=CC=N2)CC1	REAL300004284091	0	53	0.0	-60.84	414.11	7.22	-53.62
CC[NH+]1CCN(C2=CC(CNC(=O)CN3C=CC(C(=O)[O-])=N3)=CC=N2)CC1	REAL300004284092	0	51	0.0	-92.91	408.72	6.52	-86.39
CC[NH+]1CCN(C2=CC(CNC(=O)[C@H]3CC[C@H]3C(=O)[O-])=CC=N2)CC1	REAL300004284093	0	51	0.0	-72.55	390.32	7.16	-65.39
CC[NH+]1CCN(C2=CC(CNC(=O)[C@H]3CC[C@@H](CCC(=O)[O-])O3)=CC=N2)CC1	REAL300004284094	0	58	0.0	-82.79	445.68	8.23	-74.56
CC[NH+]1CCN(C2=CC(CNC(=O)CC[C@@H]3C[C@H](C(=O)[O-])CO3)=CC=N2)CC1	REAL300004284095	0	58	0.0	-77.25	444.95	7.12	-70.13
CC[NH+]1CCN(C2=CC(CNC(=O)[C@H]3CC[C@H]3C(=O)[O-])=CC=N2)CC1	REAL300004284096	0	51	0.0	-72.55	390.32	7.16	-65.39
CC[NH+]1CCN(C2=CC(CNC(=O)[C@H]3C[C@H]3C(=O)[O-])=CC=N2)CC1	REAL300004284097	0	48	0.0	-78.29	376.62	6.83	-71.46
CC[NH+]1CCN(C2=CC(CNC(=O)C3=C(C)C=C(C(=O)[O-])O3)=CC=N2)CC1	REAL300004284098	0	51	0.0	-63.10	406.88	7.42	-55.68
CC[NH+]1CCN(C2=CC(CNC(=O)[C@@H]3C4C=CC(CC4)[C@@H]3C(=O)[O-])=CC=N2)CC1	REAL300004284099	0	59	0.0	-68.91	433.48	9.49	-59.42
CCC(C(=O)[O-])C(=O)NCC1=CC=NC(N2CC[NH+](CC)CC2)=C1	REAL300004284100	0	50	0.0	-62.97	387.43	6.79	-56.18
CC[NH+]1CCN(C2=CC(CNC(=O)C(C(=O)[O-])C(C)C)=CC=N2)CC1	REAL300004284101	0	53	0.0	-63.13	403.50	7.36	-55.77
CC[NH+]1CCN(C2=CC(CNC(=O)[C@H]3CCCC[C@H]3C(=O)[O-])=CC=N2)CC1	REAL300004284102	0	57	0.0	-81.17	415.52	9.07	-72.10
CCN1CCN(C2=CC(CNC(=O)C[N@@H+]3CCCC(C(=O)[O-])C3)=CC=N2)CC1	REAL300004284103	1	59	0.0	-49.66	435.62	6.27	-43.39
CCN1CCN(C2=CC(CNC(=O)C[N@H+]3CCCC(C(=O)[O-])C3)=CC=N2)CC1	REAL300004284103	1	59	0.0	-51.73	440.66	6.18	-45.55
CC[NH+]1CCN(C2=CC(CNC(=O)[C@@H]3C[C@H]3C(=O)[O-])=CC=N2)CC1	REAL300004284104	0	48	0.0	-71.44	379.02	6.88	-64.56
CC[NH+]1CCN(C2=CC(CNC(=O)C3CC4(CC4C(=O)[O-])C3)=CC=N2)CC1	REAL300004284105	0	55	0.0	-74.63	423.69	8.68	-65.95
CC[NH+]1CCN(C2=CC(CNC(=O)[C@H]3C[C@@H](C(=O)[O-])C3)=CC=N2)CC1	REAL300004284106	0	51	0.0	-78.73	394.27	7.30	-71.43
CC[NH+]1CCN(C2=CC(CNC(=O)[C@H]3C[C@]3(C(=O)[O-])C(C)C)=CC=N2)CC1	REAL300004284107	0	57	0.0	-83.03	435.40	9.36	-73.67
CC[NH+]1CCN(C2=CC(CNC(=O)C3=CC(C(=O)[O-])=CC=C3C)=CC=N2)CC1	REAL300004284108	0	54	0.0	-63.23	418.67	9.02	-54.21
CC[NH+]1CCN(C2=CC(CNC(=O)C3CC(C)(C(=O)[O-])C3)=CC=N2)CC1	REAL300004284109	0	54	0.0	-68.41	411.78	7.76	-60.65
CC[NH+]1CCN(C2=CC(CNC(=O)C3=C(C(=O)[O-])SC=C3)=CC=N2)CC1	REAL300004284110	0	48	0.0	-85.51	390.43	8.29	-77.22
CC[NH+]1CCN(C2=CC(CNC(=O)C3=CC(C(=O)[O-])=NN3)=CC=N2)CC1	REAL300004284111	0	48	0.0	-77.36	386.51	4.76	-72.60
CC[NH+]1CCN(C2=CC(CNC(=O)C3=CN=CC(C(=O)[O-])=C3C)=CC=N2)CC1	REAL300004284112	0	53	0.0	-73.55	408.30	7.12	-66.43
CCCC(C(=O)[O-])C(=O)NCC1=CC=NC(N2CC[NH+](CC)CC2)=C1	REAL300004284113	0	53	0.0	-60.76	402.91	7.81	-52.95
CC[NH+]1CCN(C2=CC(CNC(=O)C3=CC=C(C(=O)[O-])C=C3C)=CC=N2)CC1	REAL300004284114	0	54	0.0	-73.03	418.66	9.02	-64.01
CC[NH+]1CCN(C2=CC(CNC(=O)C3CC4(CC(C(=O)[O-])C4)C3)=CC=N2)CC1	REAL300004284115	0	58	0.0	-77.04	443.61	9.21	-67.83
CC[NH+]1CCN(C2=CC(CNC(=O)C3=CC(OC)=CC(C(=O)[O-])=N3)=CC=N2)CC1	REAL300004284116	0	54	0.0	-61.38	430.49	5.93	-55.45
CC[NH+]1CCN(C2=CC(CNC(=O)C3=CC=C(C(=O)[O-])N3C)=CC=N2)CC1	REAL300004284117	0	52	0.0	-73.63	405.26	7.56	-66.07
CC[NH+]1CCN(C2=CC(CNC(=O)C3(C(=O)[O-])CC=CC3)=CC=N2)CC1	REAL300004284118	0	52	0.0	-66.48	399.13	7.88	-58.60
CC[NH+]1CCN(C2=CC(CNC(=O)C3=CC=C(CCC(=O)[O-])C=C3)=CC=N2)CC1	REAL300004284119	0	57	0.0	-73.50	446.19	9.93	-63.57
CC[NH+]1CCN(C2=CC(CNC(=O)C3=C(C(=O)[O-])C(C)=NN3)=CC=N2)CC1	REAL300004284120	0	51	0.0	-79.06	398.18	6.16	-72.90
CC[NH+]1CCN(C2=CC(CNC(=O)CC3(CC(=O)[O-])CC3)=CC=N2)CC1	REAL300004284121	0	54	0.0	-73.50	414.20	8.09	-65.41
CC[NH+]1CCN(C2=CC(CNC(=O)C3=CSC(C(=O)[O-])=N3)=CC=N2)CC1	REAL300004284122	0	47	0.0	-61.01	392.32	5.49	-55.52
CC[NH+]1CCN(C2=CC(CNC(=O)C(OC)C(=O)[O-])=CC=N2)CC1	REAL300004284123	0	48	0.0	-67.93	378.01	6.09	-61.84
CC[NH+]1CCN(C2=CC(CNC(=O)[C@@]3(C)C[C@H]3C(=O)[O-])=CC=N2)CC1	REAL300004284124	0	51	0.0	-85.09	391.20	8.38	-76.71
CC[NH+]1CCN(C2=CC(CNC(=O)C3=C(C)SC(C(=O)[O-])=C3)=CC=N2)CC1	REAL300004284125	0	51	0.0	-64.30	411.90	8.19	-56.11
CC[NH+]1CCN(C2=CC(CNC(=O)CCC3=CC=CN=C3C(=O)[O-])=CC=N2)CC1	REAL300004284126	0	56	0.0	-82.10	436.21	7.82	-74.28
CC[NH+]1CCN(C2=CC(CNC(=O)C34CC(C(=O)[O-])(C3)CO4)=CC=N2)CC1	REAL300004284127	0	53	0.0	-68.92	413.17	5.85	-63.07
CC[NH+]1CCN(C2=CC(CNC(=O)C(C)C(=O)[O-])=CC=N2)CC1	REAL300004284128	0	47	0.0	-76.59	363.65	6.99	-69.60
CC[NH+]1CCN(C2=CC(CNC(=O)/C=C/C3=CC=C(C(=O)[O-])C=C3)=CC=N2)CC1	REAL300004284129	0	55	0.0	-77.93	437.17	9.54	-68.39
CC[NH+]1CCN(C2=CC(CNC(=O)C3(C(=O)[O-])CC3C)=CC=N2)CC1	REAL300004284130	0	51	0.0	-56.74	389.13	7.62	-49.12
CC[NH+]1CCN(C2=CC(CNC(=O)C3(C(=O)[O-])CC4(CCC4)C3)=CC=N2)CC1	REAL300004284131	0	58	0.0	-63.95	433.77	9.05	-54.90
CC[NH+]1CCN(C2=CC(CNC(=O)C3=C(C(=O)[O-])C=NN3C)=CC=N2)CC1	REAL300004284132	0	51	0.0	-79.13	408.62	5.77	-73.36
CC[NH+]1CCN(C2=CC(CNC(=O)C3=CC4=C(N3)C(C(=O)[O-])=CO4)=CC=N2)CC1	REAL300004284133	0	52	0.0	-66.08	419.17	6.50	-59.58
CC[NH+]1CCN(C2=CC(CNC(=O)C3=CC=CC(C(=O)[O-])=C3C)=CC=N2)CC1	REAL300004284134	0	54	0.0	-81.17	412.80	8.90	-72.27
CC[NH+]1CCN(C2=CC(CNC(=O)C=CC3=CC=C(C(=O)[O-])N=C3)=CC=N2)CC1	REAL300004284135	0	54	0.0	-79.77	432.93	7.76	-72.01
C=C1CCC1(C(=O)[O-])C(=O)NCC1=CC=NC(N2CC[NH+](CC)CC2)=C1	REAL300004284136	0	52	0.0	-66.68	402.80	7.82	-58.86
CC[NH+]1CCN(C2=CC(CNC(=O)C3=CC(C(=O)[O-])=CS3)=CC=N2)CC1	REAL300004284137	0	48	0.0	-79.00	395.86	7.35	-71.65
CC[NH+]1CCN(C2=CC(CNC(=O)[C@@H]3[C@H]4CC[C@H](O4)[C@@H]3C(=O)[O-])=CC=N2)CC1	REAL300004284138	0	56	0.0	-82.17	422.39	6.69	-75.48
CC[NH+]1CCN(C2=CC(CNC(=O)[C@@]3(C(C)C)C[C@H]3C(=O)[O-])=CC=N2)CC1	REAL300004284139	0	57	0.0	-85.68	430.64	8.53	-77.15
CC[NH+]1CCN(C2=CC(CNC(=O)CC3=CC=C(C(=O)[O-])C=C3C)=CC=N2)CC1	REAL300004284140	0	57	0.0	-86.22	444.02	9.50	-76.72
CC[NH+]1CCN(C2=CC(CNC(=O)CC3=CC(C(=O)[O-])=CS3)=CC=N2)CC1	REAL300004284141	0	51	0.0	-84.02	418.86	8.17	-75.85
CC[NH+]1CCN(C2=CC(CNC(=O)[C@H]3[C@@H](C(=O)[O-])C3(C)C)=CC=N2)CC1	REAL300004284142	0	54	0.0	-71.67	408.81	7.85	-63.82
O=C([O-])C1CCC[N@H+](CC(=O)NC2CCN(CC(F)F)CC2)C1	REAL300004284219	0	48	0.0	-50.04	364.81	5.76	-44.28
O=C([O-])C1CCC[N@@H+](CC(=O)NC2CCN(CC(F)F)CC2)C1	REAL300004284219	1	48	0.0	-48.65	358.09	5.72	-42.93
C[NH+](C)CCN(C(=O)C1=CC=C(C(=O)[O-])C=C1)C1=CC=CC=C1	REAL300004284337	0	43	0.0	-75.34	331.98	10.07	-65.27
C[NH+](C)CCN(C(=O)C1=CC=CC(OCC(=O)[O-])=C1)C1=CC=CC=C1	REAL300004284338	0	47	0.0	-92.27	364.49	10.35	-81.92
C[NH+](C)CCN(C(=O)C1=CC=CC(C(=O)[O-])=C1)C1=CC=CC=C1	REAL300004284339	0	43	0.0	-94.52	332.18	9.99	-84.53
C[NH+](C)CCN(C(=O)C1=CC=C(C(=O)[O-])S1)C1=CC=CC=C1	REAL300004284340	0	40	0.0	-68.99	338.43	9.75	-59.24
C[NH+](C)CCN(C(=O)C1=CC=CC(C(=O)[O-])=N1)C1=CC=CC=C1	REAL300004284341	0	42	0.0	-42.22	327.44	9.20	-33.02
CCOC1=CC(C(=O)N(CC[NH+](C)C)C2=CC=CC=C2)=CC=C1OCC(=O)[O-]	REAL300004284342	0	54	0.0	-83.52	414.03	10.95	-72.57
C[NH+](C)CCN(C(=O)CCC1=CC=C(C(=O)[O-])C=C1)C1=CC=CC=C1	REAL300004284343	0	49	0.0	-75.44	395.16	12.46	-62.98
C[NH+](C)CCN(C(=O)C1=CC=NC(C(=O)[O-])=C1)C1=CC=CC=C1	REAL300004284344	0	42	0.0	-94.04	326.97	8.17	-85.87
C[NH+](C)CCN(C(=O)C=CC1=CC=C(C(=O)[O-])C=C1)C1=CC=CC=C1	REAL300004284345	0	47	0.0	-80.68	384.10	12.23	-68.45
C[NH+](C)CCN(C(=O)C1=CC(C(=O)[O-])=CC([N+](=O)[O-])=C1)C1=CC=CC=C1	REAL300004284346	0	45	0.0	-52.01	360.42	10.71	-41.30
C[NH+](C)CCN(C(=O)C1=CC(C(=O)[O-])=CC([N+](=O)[O-])=C1)C1=CC=CC=C1	REAL300004284347	0	45	0.0	-52.01	360.42	10.71	-41.30
CC1=C(C(=O)[O-])C=NN1C1=CC=C(C(=O)N(CC[NH+](C)C)C2=CC=CC=C2)C=C1	REAL300004284348	0	53	0.0	-84.63	406.93	11.64	-72.99
C[NH+](C)CCN(C(=O)CCC1=CC=CC=C1C(=O)[O-])C1=CC=CC=C1	REAL300004284349	0	49	0.0	-66.58	387.69	12.21	-54.37
CC1=CC(C(=O)N(CC[NH+](C)C)C2=CC=CC=C2)=CC(C)=C1OCC(=O)[O-]	REAL300004284350	0	53	0.0	-81.37	408.91	11.90	-69.47
C[NH+](C)CCN(C(=O)CC1=CC=CC(C(=O)[O-])=C1)C1=CC=CC=C1	REAL300004284351	0	46	0.0	-72.82	374.58	11.66	-61.16
C[NH+](C)CCN(C(=O)C1CCCC(C(=O)[O-])C1)C1=CC=CC=C1	REAL300004284352	0	49	0.0	-94.96	353.42	10.37	-84.59
C[NH+](C)CCN(C(=O)C1=CC=C(C(=O)[O-])N=C1)C1=CC=CC=C1	REAL300004284353	0	42	0.0	-69.79	329.27	8.22	-61.57
C[NH+](C)CCN(C(=O)C1=CC=C(C(=O)[O-])C=N1)C1=CC=CC=C1	REAL300004284354	0	42	0.0	-58.35	322.65	9.56	-48.79
C[NH+](C)CCN(C(=O)CC(C)(C)CC(=O)[O-])C1=CC=CC=C1	REAL300004284355	0	48	0.0	-66.24	359.02	10.42	-55.82
C[NH+](C)CCN(C(=O)C1=CC=C(C(=O)[O-])C=C1F)C1=CC=CC=C1	REAL300004284356	0	43	0.0	-76.79	338.23	10.03	-66.76
C[NH+](C)CCN(C(=O)C1=CN=C(C(=O)[O-])C=N1)C1=CC=CC=C1	REAL300004284357	0	41	0.0	-63.18	328.42	7.89	-55.29
C[NH+](C)CCN(C(=O)[C@H]1CC[C@H](C(=O)[O-])CC1)C1=CC=CC=C1	REAL300004284358	0	49	0.0	-76.09	357.32	10.38	-65.71
C[NH+](C)CCN(C(=O)C1CCC(C(=O)[O-])CC1)C1=CC=CC=C1	REAL300004284359	0	49	0.0	-76.76	355.54	10.31	-66.45
C[NH+](C)CCN(C(=O)CC1=CC=C(C(=O)[O-])C=C1)C1=CC=CC=C1	REAL300004284360	0	46	0.0	-76.90	373.78	11.64	-65.26
C[NH+](C)CCN(C(=O)CN1C=C(C(=O)[O-])N=N1)C1=CC=CC=C1	REAL300004284361	0	42	0.0	-93.59	350.23	7.56	-86.03
CC1=NC(C(=O)N(CC[NH+](C)C)C2=CC=CC=C2)=CC=C1C(=O)[O-]	REAL300004284362	0	45	0.0	-61.19	337.04	9.62	-51.57
C[NH+](C)CCN(C(=O)C1=CC(Br)=CC(C(=O)[O-])=C1)C1=CC=CC=C1	REAL300004284363	0	43	0.0	-81.63	353.29	10.58	-71.05
C[NH+](C)CCN(C(=O)C1=CC=C(C(=O)[O-])C=C1)C1=CC=CC=C1	REAL300004284364	0	43	0.0	-75.34	331.98	10.07	-65.27
C[NH+](C)CCN(C(=O)[C@H]1CC[C@@H](C(=O)[O-])C1)C1=CC=CC=C1	REAL300004284365	0	46	0.0	-91.58	346.76	10.11	-81.47
C[NH+](C)CCN(C(=O)C1=CC=CC(CC(=O)[O-])=C1)C1=CC=CC=C1	REAL300004284366	0	46	0.0	-85.39	350.42	10.54	-74.85
C[NH+](C)CCN(C(=O)C1=C(CC(=O)[O-])OC=C1)C1=CC=CC=C1	REAL300004284367	0	43	0.0	-86.56	331.12	9.08	-77.48
C[NH+](C)CCN(C(=O)C1=CC(C(=O)[O-])=CC=N1)C1=CC=CC=C1	REAL300004284368	0	42	0.0	-78.33	322.81	9.57	-68.76
C[NH+](C)CCN(C(=O)CC1CCC(C(=O)[O-])CC1)C1=CC=CC=C1	REAL300004284369	0	52	0.0	-88.02	393.22	11.87	-76.15
C[NH+](C)CCN(C(=O)CC(C)(C)CC(=O)[O-])C1=CC=CC=C1	REAL300004284370	0	48	0.0	-66.24	359.02	10.42	-55.82
C[NH+](C)CCN(C(=O)C1=CC=NC2=C(C(=O)[O-])C=NN21)C1=CC=CC=C1	REAL300004284371	0	45	0.0	-66.40	360.40	10.07	-56.33
C[NH+](C)CCN(C(=O)C1=C(CC(=O)[O-])C2=CC=CC=C2N1)C1=CC=CC=C1	REAL300004284372	0	50	0.0	-91.80	382.44	11.80	-80.00
C[NH+](C)CCN(C(=O)CC1CCCC2=CC=C(C(=O)[O-])C=C21)C1=CC=CC=C1	REAL300004284373	0	56	0.0	-70.03	428.11	13.86	-56.17
CC1=C(C(=O)N(CC[NH+](C)C)C2=CC=CC=C2)C=C(C(=O)[O-])O1	REAL300004284374	0	43	0.0	-52.81	322.52	8.88	-43.93
CC1=C(C(=O)[O-])OC(C(=O)N(CC[NH+](C)C)C2=CC=CC=C2)=C1	REAL300004284375	0	43	0.0	-45.28	340.77	9.67	-35.61
C[NH+](C)CCN(C(=O)CN1C=C(C(=O)[O-])C=N1)C1=CC=CC=C1	REAL300004284376	0	43	0.0	-73.11	356.71	9.07	-64.04
C[NH+](C)CCN(C(=O)C1=CC=C(C=CC(=O)[O-])O1)C1=CC=CC=C1	REAL300004284377	0	44	0.0	-53.93	349.44	9.96	-43.97
C[NH+](C)CCN(C(=O)C1=CC=C(OCC(=O)[O-])C=C1)C1=CC=CC=C1	REAL300004284378	0	47	0.0	-78.98	360.66	10.26	-68.72
C[NH+](C)CCN(C(=O)CCSCC(=O)[O-])C1=CC=CC=C1	REAL300004284379	0	43	0.0	-66.71	359.71	10.18	-56.53
C[NH+](C)CCN(C(=O)C1=CC=C(C(=O)[O-])C=N1)C1=CC=CC=C1	REAL300004284380	0	42	0.0	-58.35	322.65	9.56	-48.79
CN1N=C(C(=O)[O-])C=C1C(=O)N(CC[NH+](C)C)C1=CC=CC=C1	REAL300004284381	0	43	0.0	-86.05	337.38	7.80	-78.25
C[C@@H]1C[C@H](C(=O)N(CC[NH+](C)C)C2=CC=CC=C2)O[C@H]1C(=O)[O-]	REAL300004284382	0	47	0.0	-82.01	358.21	9.85	-72.16
C[NH+](C)CCN(C(=O)C1=CC=C(CC(=O)[O-])C=C1)C1=CC=CC=C1	REAL300004284383	0	46	0.0	-76.28	354.14	10.87	-65.41
C[NH+](C)CCN(C(=O)C1=CC=C(C=CC(=O)[O-])C=C1)C1=CC=CC=C1	REAL300004284384	0	47	0.0	-79.75	361.73	11.25	-68.50
C[NH+](C)CCN(C(=O)C=CC1=CC(C(=O)[O-])=CO1)C1=CC=CC=C1	REAL300004284385	0	44	0.0	-80.35	358.62	10.08	-70.27
C[NH+](C)CCN(C(=O)C=CC1=CC=C(C(=O)[O-])O1)C1=CC=CC=C1	REAL300004284386	0	44	0.0	-64.54	360.18	10.42	-54.12
C[NH+](C)CCN(C(=O)[C@H]1CC[C@@H](C(=O)[O-])C1)C1=CC=CC=C1	REAL300004284387	0	46	0.0	-91.58	346.76	10.11	-81.47
CC1=CC=C(C(=O)N(CC[NH+](C)C)C2=CC=CC=C2)C=C1C(=O)[O-]	REAL300004284388	0	46	0.0	-97.15	350.76	10.66	-86.49
C[NH+](C)CCN(C(=O)C1=CN=CC(C(=O)[O-])=C1)C1=CC=CC=C1	REAL300004284389	0	42	0.0	-81.32	327.14	8.20	-73.12
CC1=NC=C(C(=O)[O-])C=C1C(=O)N(CC[NH+](C)C)C1=CC=CC=C1	REAL300004284390	0	45	0.0	-58.05	354.46	9.19	-48.86
C[NH+](C)CCN(C(=O)CN1C=CC(C(=O)[O-])=N1)C1=CC=CC=C1	REAL300004284391	0	43	0.0	-101.84	354.49	9.07	-92.77
C[NH+](C)CCN(C(=O)CCCN1C=CC(C(=O)[O-])=N1)C1=CC=CC=C1	REAL300004284392	0	49	0.0	-83.86	399.58	10.52	-73.34
C[NH+](C)CCN(C(=O)[C@H]1CC[C@@H](CCC(=O)[O-])O1)C1=CC=CC=C1	REAL300004284393	0	50	0.0	-91.18	384.96	10.60	-80.58
C[NH+](C)CCN(C(=O)CC[C@@H]1C[C@H](C(=O)[O-])CO1)C1=CC=CC=C1	REAL300004284394	0	50	0.0	-68.50	392.68	9.78	-58.72
CC1=C(C(=O)N(CC[NH+](C)C)C2=CC=CC=C2)OC(C(=O)[O-])=C1	REAL300004284395	0	43	0.0	-43.90	339.44	9.70	-34.20
C[NH+](C)CCN(C(=O)[C@@H]1C2C=CC(CC2)[C@@H]1C(=O)[O-])C1=CC=CC=C1	REAL300004284396	0	51	0.0	-75.11	362.53	11.59	-63.52
C[NH+](C)CCN(C(=O)[C@H]1CCCC[C@H]1C(=O)[O-])C1=CC=CC=C1	REAL300004284397	0	49	0.0	-86.63	343.71	10.61	-76.02
C[NH+](C)CCN(C(=O)CN1CCCC(C(=O)[O-])C1)C1=CC=CC=C1	REAL300004284398	1	51	0.0	-68.71	388.65	8.98	-59.73
C[NH+](C)CCN(C(=O)C1=C(CC(=O)[O-])C2=CC=CC=C2N1)C1=CC=CC=C1	REAL300004284399	0	50	0.0	-91.80	382.44	11.80	-80.00
C[NH+](C)CCN(C(=O)CN1C=C(C(=O)[O-])C2=CC=CC=C21)C1=CC=CC=C1	REAL300004284400	0	50	0.0	-82.75	407.12	13.05	-69.70
C[NH+](C)CCN(C(=O)C1CC2(CC2C(=O)[O-])C1)C1=CC=CC=C1	REAL300004284401	0	47	0.0	-77.09	357.17	10.75	-66.34
CC(C)[C@@]1(C(=O)[O-])C[C@@H]1C(=O)N(CC[NH+](C)C)C1=CC=CC=C1	REAL300004284402	0	49	0.0	-93.66	366.94	11.42	-82.24
CC1=CC=C(C(=O)[O-])C=C1C(=O)N(CC[NH+](C)C)C1=CC=CC=C1	REAL300004284403	0	46	0.0	-62.09	360.11	10.97	-51.12
C[NH+](C)CCN(C(=O)C1CC(C)(C(=O)[O-])C1)C1=CC=CC=C1	REAL300004284404	0	46	0.0	-86.95	360.45	10.40	-76.55
C[NH+](C)CCN(C(=O)C1=CC(C(=O)[O-])=NN1)C1=CC=CC=C1	REAL300004284405	0	40	0.0	-78.77	313.29	7.30	-71.47
C[NH+](C)CCN(C(=O)C1=NNC(C(=O)[O-])=C1)C1=CC=CC=C1	REAL300004284405	1	40	0.0	-64.12	320.21	7.28	-56.84
CC1=C(C(=O)[O-])C=NC=C1C(=O)N(CC[NH+](C)C)C1=CC=CC=C1	REAL300004284406	0	45	0.0	-67.18	349.58	8.90	-58.28
CC1=CC(C(=O)[O-])=CC=C1C(=O)N(CC[NH+](C)C)C1=CC=CC=C1	REAL300004284407	0	46	0.0	-67.47	358.73	10.95	-56.52
C[NH+](C)CCN(C(=O)C1=CC=C(C(=O)[O-])C=C1Cl)C1=CC=CC=C1	REAL300004284408	0	43	0.0	-74.63	346.55	10.48	-64.15
C[NH+](C)CCN(C(=O)C1CC2(CC(C(=O)[O-])C2)C1)C1=CC=CC=C1	REAL300004284409	0	50	0.0	-70.72	393.03	11.85	-58.87
COC1=CC(C(=O)[O-])=NC(C(=O)N(CC[NH+](C)C)C2=CC=CC=C2)=C1	REAL300004284410	0	46	0.0	-41.37	357.12	8.51	-32.86
CN1C(C(=O)[O-])=CC=C1C(=O)N(CC[NH+](C)C)C1=CC=CC=C1	REAL300004284411	0	44	0.0	-62.82	342.21	9.20	-53.62
C[NH+](C)CCN(C(=O)C1=CC=C(CCC(=O)[O-])C=C1)C1=CC=CC=C1	REAL300004284412	0	49	0.0	-79.69	375.54	11.67	-68.02
C[NH+](C)CCN(C(=O)CC1(CC(=O)[O-])CC1)C1=CC=CC=C1	REAL300004284413	0	46	0.0	-60.39	363.51	10.72	-49.67
C[NH+](C)CCN(C(=O)C1=CSC(C(=O)[O-])=N1)C1=CC=CC=C1	REAL300004284414	0	39	0.0	-39.32	317.29	8.19	-31.13
CC1=C(C(=O)N(CC[NH+](C)C)C2=CC=CC=C2)C=C(C(=O)[O-])S1	REAL300004284415	0	43	0.0	-52.30	345.34	9.92	-42.38
C[NH+](C)CCN(C(=O)C1=CC2=C(SC(C(=O)[O-])=C2)S1)C1=CC=CC=C1	REAL300004284416	0	43	0.0	-81.91	358.60	10.43	-71.48
COC1=CC(C(=O)[O-])=C(Cl)C(C(=O)N(CC[NH+](C)C)C2=CC=CC=C2)=C1	REAL300004284417	0	47	0.0	-81.72	364.39	9.49	-72.23
C[NH+](C)CCN(C(=O)C1=CC2=C(C(=O)[O-])C=CC=C2S1)C1=CC=CC=C1	REAL300004284418	0	46	0.0	-103.37	357.79	10.63	-92.74
C[NH+](C)CCN(C(=O)CCC1=CC=CN=C1C(=O)[O-])C1=CC=CC=C1	REAL300004284419	0	48	0.0	-70.06	381.39	10.35	-59.71
C[NH+](C)CCN(C(=O)/C=C/C1=CC=C(C(=O)[O-])C=C1)C1=CC=CC=C1	REAL300004284420	0	47	0.0	-85.11	374.10	11.83	-73.28
C[NH+](C)CCN(C(=O)C1=CC2=C(N1)C(C(=O)[O-])=CS2)C1=CC=CC=C1	REAL300004284421	0	44	0.0	-45.93	353.68	10.15	-35.78
C[NH+](C)CCN(C(=O)C1=CC2=C(C=C(C(=O)[O-])S2)N1)C1=CC=CC=C1	REAL300004284422	0	44	0.0	-73.36	355.87	10.30	-63.06
C[NH+](C)CCN(C(=O)C1=CC2=C(N1)C(C(=O)[O-])=CO2)C1=CC=CC=C1	REAL300004284423	0	44	0.0	-49.37	346.97	9.29	-40.08
CC1=C(C(=O)[O-])C=CC=C1C(=O)N(CC[NH+](C)C)C1=CC=CC=C1	REAL300004284424	0	46	0.0	-74.40	353.56	10.85	-63.55
C[NH+](C)CCN(C(=O)C=CC1=CC=C(C(=O)[O-])N=C1)C1=CC=CC=C1	REAL300004284425	0	46	0.0	-79.24	378.03	10.34	-68.90
C[NH+](C)CCN(C(=O)C1=CC(C(=O)[O-])=CS1)C1=CC=CC=C1	REAL300004284426	0	40	0.0	-82.87	331.94	9.29	-73.58
C[NH+](C)CCN(C(=O)[C@@H]1[C@H]2CC[C@H](O2)[C@@H]1C(=O)[O-])C1=CC=CC=C1	REAL300004284427	0	48	0.0	-75.76	352.45	9.27	-66.49
C[NH+](C)CCN(C(=O)C1=CC=CC2=C(C(=O)[O-])C=CC=C12)C1=CC=CC=C1	REAL300004284428	0	49	0.0	-73.49	379.90	12.37	-61.12
CC(C)[C@]1(C(=O)N(CC[NH+](C)C)C2=CC=CC=C2)C[C@H]1C(=O)[O-]	REAL300004284429	0	49	0.0	-70.29	352.25	9.70	-60.59
CC1=CC(C(=O)[O-])=CC=C1CC(=O)N(CC[NH+](C)C)C1=CC=CC=C1	REAL300004284430	0	49	0.0	-78.06	390.47	12.11	-65.95
C[NH+](C)CCN(C(=O)CC1=CC(C(=O)[O-])=CS1)C1=CC=CC=C1	REAL300004284431	0	43	0.0	-75.38	365.31	10.79	-64.59
C[NH+](C)CCN(C(=O)CC1=CC=C(C(=O)[O-])C(F)=C1)C1=CC=CC=C1	REAL300004284432	0	46	0.0	-79.26	378.33	11.68	-67.58
C[NH+](C)CCN(C(=O)[C@H]1[C@@H](C(=O)[O-])C1(C)C)C1=CC=CC=C1	REAL300004284433	0	46	0.0	-75.93	345.76	10.08	-65.85
C[NH+](C)CCN(C(=O)C1=C2CCCCC2=C(C(=O)[O-])S1)C1=CC=CC=C1	REAL300004284434	0	50	0.0	-62.31	371.76	10.94	-51.37
O=C([O-])C1=CC=C(C(=O)NCC2=CC=C(C[NH+]3CCCCCC3)C=C2)C=C1	REAL300004284435	0	53	0.0	-75.97	404.23	11.13	-64.84
O=C([O-])COC1=CC=CC(C(=O)NCC2=CC=C(C[NH+]3CCCCCC3)C=C2)=C1	REAL300004284436	0	57	0.0	-84.05	435.32	11.40	-72.65
O=C([O-])C1=CC=CC(C(=O)NCC2=CC=C(C[NH+]3CCCCCC3)C=C2)=C1	REAL300004284437	0	53	0.0	-87.15	404.24	11.12	-76.03
O=C([O-])C1=CC=C(C(=O)NCC2=CC=C(C[NH+]3CCCCCC3)C=C2)S1	REAL300004284438	0	50	0.0	-70.00	398.53	10.29	-59.71
O=C([O-])C1=CC=CC(C(=O)NCC2=CC=C(C[NH+]3CCCCCC3)C=C2)=N1	REAL300004284439	0	52	0.0	-66.61	402.36	9.40	-57.21
O=C([O-])C1=CC=C(CCC(=O)NCC2=CC=C(C[NH+]3CCCCCC3)C=C2)C=C1	REAL300004284440	0	59	0.0	-80.64	450.31	12.62	-68.02
O=C([O-])C1=CC(C(=O)NCC2=CC=C(C[NH+]3CCCCCC3)C=C2)=CC=N1	REAL300004284441	0	52	0.0	-88.43	400.33	9.37	-79.06
O=C([O-])C1=CC=C(C=CC(=O)NCC2=CC=C(C[NH+]3CCCCCC3)C=C2)C=C1	REAL300004284442	0	57	0.0	-80.06	438.76	12.31	-67.75
O=C([O-])C1=CC=C(C(=O)NCC2=CC=C(C[NH+]3CCCCCC3)C=C2)O1	REAL300004284443	0	50	0.0	-66.05	390.67	9.52	-56.53
O=C([O-])C1=CC=CC=C1CCC(=O)NCC1=CC=C(C[NH+]2CCCCCC2)C=C1	REAL300004284444	0	59	0.0	-77.97	441.65	12.35	-65.62
O=C([O-])C1=CC(CC(=O)NCC2=CC=C(C[NH+]3CCCCCC3)C=C2)=CC=C1	REAL300004284445	0	56	0.0	-87.11	428.91	11.80	-75.31
O=C([O-])C1(C(=O)NCC2=CC=C(C[NH+]3CCCCCC3)C=C2)CC1	REAL300004284446	0	50	0.0	-63.30	376.90	9.63	-53.67
O=C([O-])C1(C(=O)NCC2=CC=C(C[NH+]3CCCCCC3)C=C2)CC1	REAL300004284447	0	50	0.0	-63.30	376.90	9.63	-53.67
O=C([O-])C1CCCC(C(=O)NCC2=CC=C(C[NH+]3CCCCCC3)C=C2)C1	REAL300004284448	0	59	0.0	-87.23	423.84	11.20	-76.03
O=C([O-])C1=CC=C(C(=O)NCC2=CC=C(C[NH+]3CCCCCC3)C=C2)C=N1	REAL300004284449	0	52	0.0	-75.64	400.11	9.35	-66.29
O=C([O-])C1=CC=C(C(=O)NCC2=CC=C(C[NH+]3CCCCCC3)C=C2)N=C1	REAL300004284450	0	52	0.0	-67.86	401.64	9.39	-58.47
CC(C)(CC(=O)[O-])CC(=O)NCC1=CC=C(C[NH+]2CCCCCC2)C=C1	REAL300004284451	0	58	0.0	-76.71	413.40	10.56	-66.15
O=C([O-])C1=CC=C(C(=O)NCC2=CC=C(C[NH+]3CCCCCC3)C=C2)C(F)=C1	REAL300004284452	0	53	0.0	-76.21	408.76	11.20	-65.01
O=C([O-])C1=CN=C(C(=O)NCC2=CC=C(C[NH+]3CCCCCC3)C=C2)C=N1	REAL300004284453	0	51	0.0	-69.85	397.23	7.53	-62.32
O=C([O-])[C@H]1CC[C@H](C(=O)NCC2=CC=C(C[NH+]3CCCCCC3)C=C2)CC1	REAL300004284454	0	59	0.0	-76.00	430.36	11.36	-64.64
O=C([O-])C1CCC(C(=O)NCC2=CC=C(C[NH+]3CCCCCC3)C=C2)CC1	REAL300004284455	0	59	0.0	-83.84	423.83	11.21	-72.63
O=C([O-])C1=CC=C(CC(=O)NCC2=CC=C(C[NH+]3CCCCCC3)C=C2)C=C1	REAL300004284456	0	56	0.0	-87.91	428.91	11.81	-76.10
O=C([O-])C1=CN(CC(=O)NCC2=CC=C(C[NH+]3CCCCCC3)C=C2)N=N1	REAL300004284457	0	52	0.0	-89.88	406.06	7.78	-82.10
CC1=NC(C(=O)NCC2=CC=C(C[NH+]3CCCCCC3)C=C2)=CC=C1C(=O)[O-]	REAL300004284458	0	55	0.0	-67.83	417.91	9.91	-57.92
O=C([O-])C1=CC=C(C(=O)NCC2=CC=C(C[NH+]3CCCCCC3)C=C2)C=C1	REAL300004284459	0	53	0.0	-75.97	404.23	11.13	-64.84
O=C([O-])[C@@H]1CC[C@H](C(=O)NCC2=CC=C(C[NH+]3CCCCCC3)C=C2)C1	REAL300004284460	0	56	0.0	-82.43	412.12	10.69	-71.74
O=C([O-])CC1=CC=CC(C(=O)NCC2=CC=C(C[NH+]3CCCCCC3)C=C2)=C1	REAL300004284461	0	56	0.0	-81.66	426.43	11.89	-69.77
O=C([O-])CC1=C(C(=O)NCC2=CC=C(C[NH+]3CCCCCC3)C=C2)C=CO1	REAL300004284462	0	53	0.0	-83.45	406.67	10.03	-73.42
CC1=COC(CC(=O)[O-])=C1C(=O)NCC1=CC=C(C[NH+]2CCCCCC2)C=C1	REAL300004284463	0	56	0.0	-81.87	433.53	10.66	-71.21
O=C([O-])C1=CC=NC(C(=O)NCC2=CC=C(C[NH+]3CCCCCC3)C=C2)=C1	REAL300004284464	0	52	0.0	-76.89	401.84	9.41	-67.48
O=C([O-])C12CC(C(=O)NCC3=CC=C(C[NH+]4CCCCCC4)C=C3)(C1)C2	REAL300004284465	0	54	0.0	-74.66	407.67	10.70	-63.96
O=C([O-])C1(C(=O)NCC2=CC=C(C[NH+]3CCCCCC3)C=C2)CCC1	REAL300004284466	0	53	0.0	-64.83	391.03	10.11	-54.72
CC(C)(C(=O)[O-])C(=O)NCC1=CC=C(C[NH+]2CCCCCC2)C=C1	REAL300004284467	0	52	0.0	-83.15	384.12	10.33	-72.82
O=C([O-])C1CCC(CC(=O)NCC2=CC=C(C[NH+]3CCCCCC3)C=C2)CC1	REAL300004284468	0	62	0.0	-83.27	449.04	12.06	-71.21
O=C([O-])C12CCC(C(=O)NCC3=CC=C(C[NH+]4CCCCCC4)C=C3)(CC1)C2	REAL300004284469	0	60	0.0	-84.27	438.42	11.52	-72.75
O=C([O-])C12CCC(C(=O)NCC3=CC=C(C[NH+]4CCCCCC4)C=C3)(CC1)CC2	REAL300004284470	0	63	0.0	-77.18	447.80	12.02	-65.16
CC(C)(CC(=O)[O-])CC(=O)NCC1=CC=C(C[NH+]2CCCCCC2)C=C1	REAL300004284471	0	58	0.0	-76.71	413.40	10.56	-66.15
O=C([O-])CCCC(=O)NCC1=CC=C(C[NH+]2CCCCCC2)C=C1	REAL300004284472	0	52	0.0	-80.58	391.05	9.73	-70.85
CC(CC(=O)[O-])CC(=O)NCC1=CC=C(C[NH+]2CCCCCC2)C=C1	REAL300004284473	0	55	0.0	-79.16	403.65	10.18	-68.98
O=C([O-])C1=CC(C(=O)NCC2=CC=C(C[NH+]3CCCCCC3)C=C2)=NO1	REAL300004284474	0	49	0.0	-66.48	385.11	8.69	-57.79
O=C([O-])C1(C(=O)NCC2=CC=C(C[NH+]3CCCCCC3)C=C2)CCCC1	REAL300004284475	0	56	0.0	-67.61	408.40	10.80	-56.81
CC1=C(C(=O)NCC2=CC=C(C[NH+]3CCCCCC3)C=C2)C=C(C(=O)[O-])O1	REAL300004284476	0	53	0.0	-70.01	407.38	10.28	-59.73
CC1=C(C(=O)[O-])OC(C(=O)NCC2=CC=C(C[NH+]3CCCCCC3)C=C2)=C1	REAL300004284477	0	53	0.0	-66.52	408.59	10.10	-56.42
O=C([O-])C1=CN(CC(=O)NCC2=CC=C(C[NH+]3CCCCCC3)C=C2)N=C1	REAL300004284478	0	53	0.0	-86.24	410.98	9.27	-76.97
O=C([O-])C=CC1=CC=C(C(=O)NCC2=CC=C(C[NH+]3CCCCCC3)C=C2)O1	REAL300004284479	0	54	0.0	-68.36	423.79	10.71	-57.65
O=C([O-])C1(C(=O)NCC2=CC=C(C[NH+]3CCCCCC3)C=C2)CC2(CCC2)C1	REAL300004284480	0	60	0.0	-65.42	436.62	12.21	-53.21
O=C([O-])COC1=CC=C(C(=O)NCC2=CC=C(C[NH+]3CCCCCC3)C=C2)C=C1	REAL300004284481	0	57	0.0	-75.87	435.24	11.42	-64.45
O=C([O-])CSCCC(=O)NCC1=CC=C(C[NH+]2CCCCCC2)C=C1	REAL300004284482	0	53	0.0	-74.73	414.07	10.32	-64.41
O=C([O-])C1=CC=C(C(=O)NCC2=CC=C(C[NH+]3CCCCCC3)C=C2)N=C1	REAL300004284483	0	52	0.0	-67.86	401.64	9.39	-58.47
O=C([O-])COCC(=O)NCC1=CC=C(C[NH+]2CCCCCC2)C=C1	REAL300004284484	0	50	0.0	-83.05	383.17	8.98	-74.07
CN1N=C(C(=O)[O-])C=C1C(=O)NCC1=CC=C(C[NH+]2CCCCCC2)C=C1	REAL300004284485	0	53	0.0	-74.25	406.19	8.79	-65.46
C[C@@H]1C[C@H](C(=O)NCC2=CC=C(C[NH+]3CCCCCC3)C=C2)O[C@H]1C(=O)[O-]	REAL300004284486	0	57	0.0	-83.94	426.80	10.66	-73.28
CC(C)(CCC(=O)[O-])C(=O)NCC1=CC=C(C[NH+]2CCCCCC2)C=C1	REAL300004284487	0	58	0.0	-82.36	422.21	10.67	-71.69
O=C([O-])CC1=CC=C(C(=O)NCC2=CC=C(C[NH+]3CCCCCC3)C=C2)C=C1	REAL300004284488	0	56	0.0	-74.31	426.42	11.90	-62.41
O=C([O-])C=CC1=CC=C(C(=O)NCC2=CC=C(C[NH+]3CCCCCC3)C=C2)C=C1	REAL300004284489	0	57	0.0	-77.19	436.32	12.42	-64.77
O=C([O-])C1=COC(C=CC(=O)NCC2=CC=C(C[NH+]3CCCCCC3)C=C2)=C1	REAL300004284490	0	54	0.0	-77.41	423.31	10.56	-66.85
O=C([O-])CCC1=CC=CC=C1C(=O)NCC1=CC=C(C[NH+]2CCCCCC2)C=C1	REAL300004284491	0	59	0.0	-86.84	439.22	12.66	-74.18
O=C([O-])C1=CC=C(C=CC(=O)NCC2=CC=C(C[NH+]3CCCCCC3)C=C2)O1	REAL300004284492	0	54	0.0	-73.27	424.85	10.93	-62.34
O=C([O-])[C@@H]1CC[C@H](C(=O)NCC2=CC=C(C[NH+]3CCCCCC3)C=C2)C1	REAL300004284493	0	56	0.0	-82.43	412.12	10.69	-71.74
CC1=CC=C(C(=O)NCC2=CC=C(C[NH+]3CCCCCC3)C=C2)C=C1C(=O)[O-]	REAL300004284494	0	56	0.0	-86.72	420.22	11.66	-75.06
O=C([O-])C1=CN=CC(C(=O)NCC2=CC=C(C[NH+]3CCCCCC3)C=C2)=C1	REAL300004284495	0	52	0.0	-78.48	399.40	9.34	-69.14
CC1=NC=C(C(=O)[O-])C=C1C(=O)NCC1=CC=C(C[NH+]2CCCCCC2)C=C1	REAL300004284496	0	55	0.0	-64.18	415.69	9.99	-54.19
O=C([O-])C1=NN(CC(=O)NCC2=CC=C(C[NH+]3CCCCCC3)C=C2)C=C1	REAL300004284497	0	53	0.0	-97.66	410.32	9.30	-88.36
O=C([O-])C1=NN(CCCC(=O)NCC2=CC=C(C[NH+]3CCCCCC3)C=C2)C=C1	REAL300004284498	0	59	0.0	-97.35	453.92	10.67	-86.68
O=C([O-])[C@@H]1CC[C@@H]1C(=O)NCC1=CC=C(C[NH+]2CCCCCC2)C=C1	REAL300004284499	0	53	0.0	-75.09	394.03	10.31	-64.78
O=C([O-])CC[C@@H]1CC[C@H](C(=O)NCC2=CC=C(C[NH+]3CCCCCC3)C=C2)O1	REAL300004284500	0	60	0.0	-85.97	448.19	11.06	-74.91
O=C([O-])[C@@H]1CO[C@H](CCC(=O)NCC2=CC=C(C[NH+]3CCCCCC3)C=C2)C1	REAL300004284501	0	60	0.0	-78.22	447.26	9.94	-68.28
O=C([O-])[C@@H]1CC[C@@H]1C(=O)NCC1=CC=C(C[NH+]2CCCCCC2)C=C1	REAL300004284502	0	53	0.0	-75.09	394.03	10.31	-64.78
O=C([O-])[C@@H]1C[C@@H]1C(=O)NCC1=CC=C(C[NH+]2CCCCCC2)C=C1	REAL300004284503	0	50	0.0	-85.68	379.41	9.93	-75.75
CC1=C(C(=O)NCC2=CC=C(C[NH+]3CCCCCC3)C=C2)OC(C(=O)[O-])=C1	REAL300004284504	0	53	0.0	-66.45	408.48	10.20	-56.25
O=C([O-])[C@H]1C2C=CC(CC2)[C@H]1C(=O)NCC1=CC=C(C[NH+]2CCCCCC2)C=C1	REAL300004284505	0	61	0.0	-75.33	435.88	12.20	-63.13
CCC(C(=O)[O-])C(=O)NCC1=CC=C(C[NH+]2CCCCCC2)C=C1	REAL300004284506	0	52	0.0	-64.80	383.86	9.65	-55.15
CC(C)C(C(=O)[O-])C(=O)NCC1=CC=C(C[NH+]2CCCCCC2)C=C1	REAL300004284507	0	55	0.0	-66.85	405.10	10.13	-56.72
O=C([O-])[C@@H]1CCCC[C@@H]1C(=O)NCC1=CC=C(C[NH+]2CCCCCC2)C=C1	REAL300004284508	0	59	0.0	-83.54	417.63	11.89	-71.65
O=C([O-])C1CCCN(CC(=O)NCC2=CC=C(C[NH+]3CCCCCC3)C=C2)C1	REAL300004284509	1	61	0.0	-75.20	443.42	9.17	-66.03
O=C([O-])[C@@H]1C[C@H]1C(=O)NCC1=CC=C(C[NH+]2CCCCCC2)C=C1	REAL300004284510	0	50	0.0	-75.29	381.83	9.97	-65.32
O=C([O-])C1CC12CC(C(=O)NCC1=CC=C(C[NH+]3CCCCCC3)C=C1)C2	REAL300004284511	0	57	0.0	-88.80	422.20	12.28	-76.52
O=C([O-])[C@H]1C[C@@H](C(=O)NCC2=CC=C(C[NH+]3CCCCCC3)C=C2)C1	REAL300004284512	0	53	0.0	-80.73	396.24	10.13	-70.60
CC(C)[C@@]1(C(=O)[O-])C[C@@H]1C(=O)NCC1=CC=C(C[NH+]2CCCCCC2)C=C1	REAL300004284513	0	59	0.0	-83.69	437.69	12.20	-71.49
CC1=CC=C(C(=O)[O-])C=C1C(=O)NCC1=CC=C(C[NH+]2CCCCCC2)C=C1	REAL300004284514	0	56	0.0	-66.78	420.28	11.80	-54.98
CC1(C(=O)[O-])CC(C(=O)NCC2=CC=C(C[NH+]3CCCCCC3)C=C2)C1	REAL300004284515	0	56	0.0	-70.53	413.41	10.53	-60.00
O=C([O-])C1=C(C(=O)NCC2=CC=C(C[NH+]3CCCCCC3)C=C2)C=CS1	REAL300004284516	0	50	0.0	-88.63	392.02	11.07	-77.56
O=C([O-])C1=NNC(C(=O)NCC2=CC=C(C[NH+]3CCCCCC3)C=C2)=C1	REAL300004284517	0	50	0.0	-80.30	388.10	7.54	-72.76
CC1=C(C(=O)[O-])C=NC=C1C(=O)NCC1=CC=C(C[NH+]2CCCCCC2)C=C1	REAL300004284518	0	55	0.0	-76.08	409.88	9.89	-66.19
CCCC(C(=O)[O-])C(=O)NCC1=CC=C(C[NH+]2CCCCCC2)C=C1	REAL300004284519	0	55	0.0	-67.58	410.53	10.35	-57.23
CC1=CC(C(=O)[O-])=CC=C1C(=O)NCC1=CC=C(C[NH+]2CCCCCC2)C=C1	REAL300004284520	0	56	0.0	-75.77	420.26	11.80	-63.97
O=C([O-])C1CC2(C1)CC(C(=O)NCC1=CC=C(C[NH+]3CCCCCC3)C=C1)C2	REAL300004284521	0	60	0.0	-78.97	445.17	11.98	-66.99
COC1=CC(C(=O)[O-])=NC(C(=O)NCC2=CC=C(C[NH+]3CCCCCC3)C=C2)=C1	REAL300004284522	0	56	0.0	-64.54	432.09	8.71	-55.83
CN1C(C(=O)[O-])=CC=C1C(=O)NCC1=CC=C(C[NH+]2CCCCCC2)C=C1	REAL300004284523	0	54	0.0	-76.92	406.85	10.33	-66.59
O=C([O-])C1(C(=O)NCC2=CC=C(C[NH+]3CCCCCC3)C=C2)CC=CC1	REAL300004284524	0	54	0.0	-67.13	400.73	10.65	-56.48
O=C([O-])CCC1=CC=C(C(=O)NCC2=CC=C(C[NH+]3CCCCCC3)C=C2)C=C1	REAL300004284525	0	59	0.0	-75.54	447.82	12.71	-62.83
CC1=NNC(C(=O)NCC2=CC=C(C[NH+]3CCCCCC3)C=C2)=C1C(=O)[O-]	REAL300004284526	0	53	0.0	-82.60	399.79	8.95	-73.65
O=C([O-])CC1(CC(=O)NCC2=CC=C(C[NH+]3CCCCCC3)C=C2)CC1	REAL300004284527	0	56	0.0	-73.47	415.79	10.87	-62.60
O=C([O-])C1=NC(C(=O)NCC2=CC=C(C[NH+]3CCCCCC3)C=C2)=CS1	REAL300004284528	0	49	0.0	-64.18	393.91	8.27	-55.91
COC(C(=O)[O-])C(=O)NCC1=CC=C(C[NH+]2CCCCCC2)C=C1	REAL300004284529	0	50	0.0	-69.22	380.28	8.83	-60.39
C[C@]1(C(=O)NCC2=CC=C(C[NH+]3CCCCCC3)C=C2)C[C@H]1C(=O)[O-]	REAL300004284530	0	53	0.0	-71.76	400.37	10.19	-61.57
CC1=C(C(=O)NCC2=CC=C(C[NH+]3CCCCCC3)C=C2)C=C(C(=O)[O-])S1	REAL300004284531	0	53	0.0	-67.51	414.67	10.98	-56.53
CC1=C(C(=O)[O-])C=CC(F)=C1C(=O)NCC1=CC=C(C[NH+]2CCCCCC2)C=C1	REAL300004284532	0	56	0.0	-69.40	428.17	11.41	-57.99
O=C([O-])C1=NC=CC=C1CCC(=O)NCC1=CC=C(C[NH+]2CCCCCC2)C=C1	REAL300004284533	0	58	0.0	-81.94	437.80	10.60	-71.34
O=C([O-])C12CC(C(=O)NCC3=CC=C(C[NH+]4CCCCCC4)C=C3)(C1)OC2	REAL300004284534	0	55	0.0	-71.37	414.04	8.71	-62.66
CC(C(=O)[O-])C(=O)NCC1=CC=C(C[NH+]2CCCCCC2)C=C1	REAL300004284535	0	49	0.0	-80.77	365.25	9.77	-71.00
O=C([O-])C1=CC=C(/C=C/C(=O)NCC2=CC=C(C[NH+]3CCCCCC3)C=C2)C=C1	REAL300004284536	0	57	0.0	-80.07	438.76	12.32	-67.75
CC1CC1(C(=O)[O-])C(=O)NCC1=CC=C(C[NH+]2CCCCCC2)C=C1	REAL300004284537	0	53	0.0	-62.66	390.72	10.40	-52.26
O=C([O-])C1(C(=O)NCC2=CC=C(C[NH+]3CCCCCC3)C=C2)CC2(CCC2)C1	REAL300004284538	0	60	0.0	-65.42	436.62	12.21	-53.21
CN1N=CC(C(=O)[O-])=C1C(=O)NCC1=CC=C(C[NH+]2CCCCCC2)C=C1	REAL300004284539	0	53	0.0	-78.45	410.22	8.55	-69.90
O=C([O-])C1=COC2=C1NC(C(=O)NCC1=CC=C(C[NH+]3CCCCCC3)C=C1)=C2	REAL300004284540	0	54	0.0	-68.99	420.76	9.27	-59.72
CC1=C(C(=O)[O-])C=CC=C1C(=O)NCC1=CC=C(C[NH+]2CCCCCC2)C=C1	REAL300004284541	0	56	0.0	-83.61	414.39	11.68	-71.93
O=C([O-])C1=CC=C(C=CC(=O)NCC2=CC=C(C[NH+]3CCCCCC3)C=C2)C=N1	REAL300004284542	0	56	0.0	-81.38	434.54	10.54	-70.84
C=C1CCC1(C(=O)[O-])C(=O)NCC1=CC=C(C[NH+]2CCCCCC2)C=C1	REAL300004284543	0	54	0.0	-66.43	404.43	10.59	-55.84
O=C([O-])C1=CSC(C(=O)NCC2=CC=C(C[NH+]3CCCCCC3)C=C2)=C1	REAL300004284544	0	50	0.0	-82.02	397.46	10.13	-71.89
O=C([O-])[C@H]1[C@@H]2CC[C@@H](O2)[C@H]1C(=O)NCC1=CC=C(C[NH+]2CCCCCC2)C=C1	REAL300004284545	0	58	0.0	-81.30	424.40	9.61	-71.69
CC(C)[C@]1(C(=O)NCC2=CC=C(C[NH+]3CCCCCC3)C=C2)C[C@H]1C(=O)[O-]	REAL300004284546	0	59	0.0	-69.50	431.07	11.44	-58.06
CC1=CC(C(=O)[O-])=CC=C1CC(=O)NCC1=CC=C(C[NH+]2CCCCCC2)C=C1	REAL300004284547	0	59	0.0	-89.00	445.62	12.27	-76.73
O=C([O-])C1=CSC(CC(=O)NCC2=CC=C(C[NH+]3CCCCCC3)C=C2)=C1	REAL300004284548	0	53	0.0	-85.81	420.45	10.95	-74.86
O=C([O-])C1=CC=C(CC(=O)NCC2=CC=C(C[NH+]3CCCCCC3)C=C2)C=C1F	REAL300004284549	0	56	0.0	-90.61	433.45	11.83	-78.78
CC1(C)[C@H](C(=O)[O-])[C@@H]1C(=O)NCC1=CC=C(C[NH+]2CCCCCC2)C=C1	REAL300004284550	0	56	0.0	-78.41	411.10	10.68	-67.73
O=C([O-])C12CCC(C(=O)NCC3=CC=C(C[NH+]4CCCCCC4)C=C3)(CC1)CC2	REAL300004284551	0	63	0.0	-77.18	447.80	12.02	-65.16
O=C([O-])C1=CC=C(C(=O)NCC2=CC=CC(C[NH+]3CCCCCC3)=C2)C=C1	REAL300004284552	0	53	0.0	-75.37	404.17	11.12	-64.25
O=C([O-])COC1=CC=CC(C(=O)NCC2=CC=CC(C[NH+]3CCCCCC3)=C2)=C1	REAL300004284553	0	57	0.0	-82.88	435.32	11.39	-71.49
O=C([O-])C1=CC=CC(C(=O)NCC2=CC=CC(C[NH+]3CCCCCC3)=C2)=C1	REAL300004284554	0	53	0.0	-85.76	404.24	11.11	-74.65
O=C([O-])C1=CC=C(C(=O)NCC2=CC=CC(C[NH+]3CCCCCC3)=C2)S1	REAL300004284555	0	50	0.0	-69.23	398.54	10.28	-58.95
O=C([O-])C1=CC=CC(C(=O)NCC2=CC=CC(C[NH+]3CCCCCC3)=C2)=N1	REAL300004284556	0	52	0.0	-64.09	401.87	9.41	-54.68
O=C([O-])C1=CC=C(CCC(=O)NCC2=CC=CC(C[NH+]3CCCCCC3)=C2)C=C1	REAL300004284557	0	59	0.0	-79.21	449.82	12.63	-66.58
O=C([O-])C1=CC(C(=O)NCC2=CC=CC(C[NH+]3CCCCCC3)=C2)=CC=N1	REAL300004284558	0	52	0.0	-87.37	400.33	9.36	-78.01
O=C([O-])C1=CC=C(C=CC(=O)NCC2=CC=CC(C[NH+]3CCCCCC3)=C2)C=C1	REAL300004284559	0	57	0.0	-78.56	438.28	12.33	-66.23
O=C([O-])C1=CC=C(C(=O)NCC2=CC=CC(C[NH+]3CCCCCC3)=C2)O1	REAL300004284560	0	50	0.0	-65.17	390.68	9.51	-55.66
O=C([O-])C1=CC=CC=C1CCC(=O)NCC1=CC=CC(C[NH+]2CCCCCC2)=C1	REAL300004284561	0	59	0.0	-70.02	441.17	12.37	-57.65
O=C([O-])C1=CC(CC(=O)NCC2=CC=CC(C[NH+]3CCCCCC3)=C2)=CC=C1	REAL300004284562	0	56	0.0	-81.58	428.43	11.82	-69.76
O=C([O-])C1(C(=O)NCC2=CC=CC(C[NH+]3CCCCCC3)=C2)CC1	REAL300004284563	0	50	0.0	-63.74	376.85	9.68	-54.06
O=C([O-])C1(C(=O)NCC2=CC=CC(C[NH+]3CCCCCC3)=C2)CC1	REAL300004284564	0	50	0.0	-63.74	376.85	9.68	-54.06
O=C([O-])C1CCCC(C(=O)NCC2=CC=CC(C[NH+]3CCCCCC3)=C2)C1	REAL300004284565	0	59	0.0	-85.77	423.84	11.19	-74.58
O=C([O-])C1=CC=C(C(=O)NCC2=CC=CC(C[NH+]3CCCCCC3)=C2)C=N1	REAL300004284566	0	52	0.0	-75.10	400.12	9.34	-65.76
O=C([O-])C1=CC=C(C(=O)NCC2=CC=CC(C[NH+]3CCCCCC3)=C2)N=C1	REAL300004284567	0	52	0.0	-67.00	401.65	9.38	-57.62
CC(C)(CC(=O)[O-])CC(=O)NCC1=CC=CC(C[NH+]2CCCCCC2)=C1	REAL300004284568	0	58	0.0	-74.22	412.91	10.57	-63.65
O=C([O-])C1=CC=C(C(=O)NCC2=CC=CC(C[NH+]3CCCCCC3)=C2)C(F)=C1	REAL300004284569	0	53	0.0	-75.46	408.76	11.19	-64.27
O=C([O-])C1=CN=C(C(=O)NCC2=CC=CC(C[NH+]3CCCCCC3)=C2)C=N1	REAL300004284570	0	51	0.0	-69.05	397.44	7.54	-61.51
O=C([O-])[C@H]1CC[C@H](C(=O)NCC2=CC=CC(C[NH+]3CCCCCC3)=C2)CC1	REAL300004284571	0	59	0.0	-75.57	430.36	11.35	-64.22
O=C([O-])C1CCC(C(=O)NCC2=CC=CC(C[NH+]3CCCCCC3)=C2)CC1	REAL300004284572	0	59	0.0	-74.19	429.89	11.38	-62.81
O=C([O-])C1=CC=C(CC(=O)NCC2=CC=CC(C[NH+]3CCCCCC3)=C2)C=C1	REAL300004284573	0	56	0.0	-85.85	428.42	11.83	-74.02
O=C([O-])C1=CN(CC(=O)NCC2=CC=CC(C[NH+]3CCCCCC3)=C2)N=N1	REAL300004284574	0	52	0.0	-87.62	405.57	7.80	-79.82
CC1=NC(C(=O)NCC2=CC=CC(C[NH+]3CCCCCC3)=C2)=CC=C1C(=O)[O-]	REAL300004284575	0	55	0.0	-67.05	417.91	9.90	-57.15
O=C([O-])C1=CC=C(C(=O)NCC2=CC=CC(C[NH+]3CCCCCC3)=C2)C=C1	REAL300004284576	0	53	0.0	-75.37	404.17	11.12	-64.25
O=C([O-])[C@@H]1CC[C@H](C(=O)NCC2=CC=CC(C[NH+]3CCCCCC3)=C2)C1	REAL300004284577	0	56	0.0	-81.51	413.91	10.99	-70.52
O=C([O-])CC1=CC=CC(C(=O)NCC2=CC=CC(C[NH+]3CCCCCC3)=C2)=C1	REAL300004284578	0	56	0.0	-79.11	426.43	11.88	-67.23
O=C([O-])CC1=C(C(=O)NCC2=CC=CC(C[NH+]3CCCCCC3)=C2)C=CO1	REAL300004284579	0	53	0.0	-79.60	406.69	10.02	-69.58
CC1=COC(CC(=O)[O-])=C1C(=O)NCC1=CC=CC(C[NH+]2CCCCCC2)=C1	REAL300004284580	0	56	0.0	-60.02	433.54	10.65	-49.37
O=C([O-])C1=CC=NC(C(=O)NCC2=CC=CC(C[NH+]3CCCCCC3)=C2)=C1	REAL300004284581	0	52	0.0	-75.43	401.84	9.40	-66.03
O=C([O-])C12CC(C(=O)NCC3=CC=CC(C[NH+]4CCCCCC4)=C3)(C1)C2	REAL300004284582	0	54	0.0	-73.62	407.24	10.72	-62.90
O=C([O-])C1(C(=O)NCC2=CC=CC(C[NH+]3CCCCCC3)=C2)CCC1	REAL300004284583	0	53	0.0	-66.09	391.04	10.10	-55.99
CC(C)(C(=O)[O-])C(=O)NCC1=CC=CC(C[NH+]2CCCCCC2)=C1	REAL300004284584	0	52	0.0	-79.42	383.64	10.35	-69.07
O=C([O-])C1CCC(CC(=O)NCC2=CC=CC(C[NH+]3CCCCCC3)=C2)CC1	REAL300004284585	0	62	0.0	-81.27	448.56	12.08	-69.19
O=C([O-])C12CCC(C(=O)NCC3=CC=CC(C[NH+]4CCCCCC4)=C3)(CC1)C2	REAL300004284586	0	60	0.0	-82.17	437.72	11.52	-70.65
O=C([O-])C12CCC(C(=O)NCC3=CC=CC(C[NH+]4CCCCCC4)=C3)(CC1)CC2	REAL300004284587	0	63	0.0	-76.77	447.81	12.00	-64.77
CC(C)(CC(=O)[O-])CC(=O)NCC1=CC=CC(C[NH+]2CCCCCC2)=C1	REAL300004284588	0	58	0.0	-74.22	412.91	10.57	-63.65
O=C([O-])CCCC(=O)NCC1=CC=CC(C[NH+]2CCCCCC2)=C1	REAL300004284589	0	52	0.0	-77.80	390.56	9.75	-68.05
CC(CC(=O)[O-])CC(=O)NCC1=CC=CC(C[NH+]2CCCCCC2)=C1	REAL300004284590	0	55	0.0	-76.27	403.16	10.20	-66.07
O=C([O-])C1=CC(C(=O)NCC2=CC=CC(C[NH+]3CCCCCC3)=C2)=NO1	REAL300004284591	0	49	0.0	-65.50	385.11	8.68	-56.82
O=C([O-])C1(C(=O)NCC2=CC=CC(C[NH+]3CCCCCC3)=C2)CCCC1	REAL300004284592	0	56	0.0	-69.37	408.40	10.79	-58.58
CC1=C(C(=O)NCC2=CC=CC(C[NH+]3CCCCCC3)=C2)C=C(C(=O)[O-])O1	REAL300004284593	0	53	0.0	-69.18	407.37	10.27	-58.91
CC1=C(C(=O)[O-])OC(C(=O)NCC2=CC=CC(C[NH+]3CCCCCC3)=C2)=C1	REAL300004284594	0	53	0.0	-65.47	408.81	10.11	-55.36
O=C([O-])C1=CN(CC(=O)NCC2=CC=CC(C[NH+]3CCCCCC3)=C2)N=C1	REAL300004284595	0	53	0.0	-85.08	411.20	9.28	-75.80
O=C([O-])C=CC1=CC=C(C(=O)NCC2=CC=CC(C[NH+]3CCCCCC3)=C2)O1	REAL300004284596	0	54	0.0	-67.88	423.79	10.70	-57.18
O=C([O-])C1(C(=O)NCC2=CC=CC(C[NH+]3CCCCCC3)=C2)CC2(CCC2)C1	REAL300004284597	0	60	0.0	-66.04	435.37	11.81	-54.23
O=C([O-])COC1=CC=C(C(=O)NCC2=CC=CC(C[NH+]3CCCCCC3)=C2)C=C1	REAL300004284598	0	57	0.0	-75.25	435.18	11.39	-63.86
O=C([O-])CSCCC(=O)NCC1=CC=CC(C[NH+]2CCCCCC2)=C1	REAL300004284599	0	53	0.0	-72.62	413.59	10.34	-62.28
O=C([O-])C1=CC=C(C(=O)NCC2=CC=CC(C[NH+]3CCCCCC3)=C2)N=C1	REAL300004284600	0	52	0.0	-67.00	401.65	9.38	-57.62
O=C([O-])COCC(=O)NCC1=CC=CC(C[NH+]2CCCCCC2)=C1	REAL300004284601	0	50	0.0	-80.03	382.69	9.00	-71.03
CN1N=C(C(=O)[O-])C=C1C(=O)NCC1=CC=CC(C[NH+]2CCCCCC2)=C1	REAL300004284602	0	53	0.0	-73.44	406.68	8.78	-64.66
C[C@@H]1C[C@H](C(=O)NCC2=CC=CC(C[NH+]3CCCCCC3)=C2)O[C@H]1C(=O)[O-]	REAL300004284603	0	57	0.0	-83.37	426.82	10.65	-72.72
CC(C)(CCC(=O)[O-])C(=O)NCC1=CC=CC(C[NH+]2CCCCCC2)=C1	REAL300004284604	0	58	0.0	-79.56	421.72	10.69	-68.87
O=C([O-])CC1=CC=C(C(=O)NCC2=CC=CC(C[NH+]3CCCCCC3)=C2)C=C1	REAL300004284605	0	56	0.0	-72.28	426.36	11.89	-60.39
O=C([O-])C=CC1=CC=C(C(=O)NCC2=CC=CC(C[NH+]3CCCCCC3)=C2)C=C1	REAL300004284606	0	57	0.0	-76.75	436.26	12.41	-64.34
O=C([O-])C1=COC(C=CC(=O)NCC2=CC=CC(C[NH+]3CCCCCC3)=C2)=C1	REAL300004284607	0	54	0.0	-76.55	423.52	10.57	-65.98
O=C([O-])CCC1=CC=CC=C1C(=O)NCC1=CC=CC(C[NH+]2CCCCCC2)=C1	REAL300004284608	0	59	0.0	-84.68	439.60	12.65	-72.03
O=C([O-])C1=CC=C(C=CC(=O)NCC2=CC=CC(C[NH+]3CCCCCC3)=C2)O1	REAL300004284609	0	54	0.0	-71.43	424.36	10.95	-60.48
O=C([O-])[C@@H]1CC[C@H](C(=O)NCC2=CC=CC(C[NH+]3CCCCCC3)=C2)C1	REAL300004284610	0	56	0.0	-81.51	413.91	10.99	-70.52
CC1=CC=C(C(=O)NCC2=CC=CC(C[NH+]3CCCCCC3)=C2)C=C1C(=O)[O-]	REAL300004284611	0	56	0.0	-85.33	420.22	11.65	-73.68
O=C([O-])C1=CN=CC(C(=O)NCC2=CC=CC(C[NH+]3CCCCCC3)=C2)=C1	REAL300004284612	0	52	0.0	-77.47	399.40	9.33	-68.14
CC1=NC=C(C(=O)[O-])C=C1C(=O)NCC1=CC=CC(C[NH+]2CCCCCC2)=C1	REAL300004284613	0	55	0.0	-63.09	415.69	9.98	-53.11
O=C([O-])C1=NN(CC(=O)NCC2=CC=CC(C[NH+]3CCCCCC3)=C2)C=C1	REAL300004284614	0	53	0.0	-96.80	409.83	9.31	-87.49
O=C([O-])C1=NN(CCCC(=O)NCC2=CC=CC(C[NH+]3CCCCCC3)=C2)C=C1	REAL300004284615	0	59	0.0	-96.10	453.44	10.68	-85.42
O=C([O-])[C@@H]1CC[C@@H]1C(=O)NCC1=CC=CC(C[NH+]2CCCCCC2)=C1	REAL300004284616	0	53	0.0	-73.79	392.40	9.97	-63.82
O=C([O-])CC[C@@H]1CC[C@H](C(=O)NCC2=CC=CC(C[NH+]3CCCCCC3)=C2)O1	REAL300004284617	0	60	0.0	-84.49	448.29	11.09	-73.40
O=C([O-])[C@@H]1CO[C@H](CCC(=O)NCC2=CC=CC(C[NH+]3CCCCCC3)=C2)C1	REAL300004284618	0	60	0.0	-77.31	447.26	9.93	-67.38
O=C([O-])[C@@H]1CC[C@@H]1C(=O)NCC1=CC=CC(C[NH+]2CCCCCC2)=C1	REAL300004284619	0	53	0.0	-73.79	392.40	9.97	-63.82
O=C([O-])[C@@H]1C[C@@H]1C(=O)NCC1=CC=CC(C[NH+]2CCCCCC2)=C1	REAL300004284620	0	50	0.0	-66.35	379.26	9.57	-56.78
CC1=C(C(=O)NCC2=CC=CC(C[NH+]3CCCCCC3)=C2)OC(C(=O)[O-])=C1	REAL300004284621	0	53	0.0	-65.49	408.48	10.19	-55.30
O=C([O-])[C@H]1C2C=CC(CC2)[C@H]1C(=O)NCC1=CC=CC(C[NH+]2CCCCCC2)=C1	REAL300004284622	0	61	0.0	-64.97	437.03	12.56	-52.41
CCC(C(=O)[O-])C(=O)NCC1=CC=CC(C[NH+]2CCCCCC2)=C1	REAL300004284623	0	52	0.0	-64.25	382.52	9.82	-54.43
CC(C)C(C(=O)[O-])C(=O)NCC1=CC=CC(C[NH+]2CCCCCC2)=C1	REAL300004284624	0	55	0.0	-55.73	399.21	10.24	-45.49
O=C([O-])[C@@H]1CCCC[C@@H]1C(=O)NCC1=CC=CC(C[NH+]2CCCCCC2)=C1	REAL300004284625	0	59	0.0	-83.96	418.86	12.20	-71.76
O=C([O-])C1CCCN(CC(=O)NCC2=CC=CC(C[NH+]3CCCCCC3)=C2)C1	REAL300004284626	1	61	0.0	-73.78	443.42	9.16	-64.62
O=C([O-])[C@@H]1C[C@H]1C(=O)NCC1=CC=CC(C[NH+]2CCCCCC2)=C1	REAL300004284627	0	50	0.0	-71.10	380.83	9.66	-61.44
O=C([O-])C1CC12CC(C(=O)NCC1=CC=CC(C[NH+]3CCCCCC3)=C1)C2	REAL300004284628	0	57	0.0	-78.62	425.25	11.44	-67.18
O=C([O-])[C@H]1C[C@@H](C(=O)NCC2=CC=CC(C[NH+]3CCCCCC3)=C2)C1	REAL300004284629	0	53	0.0	-81.21	396.22	10.12	-71.09
CC(C)[C@@]1(C(=O)[O-])C[C@@H]1C(=O)NCC1=CC=CC(C[NH+]2CCCCCC2)=C1	REAL300004284630	0	59	0.0	-86.64	436.21	11.91	-74.73
CC1=CC=C(C(=O)[O-])C=C1C(=O)NCC1=CC=CC(C[NH+]2CCCCCC2)=C1	REAL300004284631	0	56	0.0	-65.37	420.26	11.79	-53.58
CC1(C(=O)[O-])CC(C(=O)NCC2=CC=CC(C[NH+]3CCCCCC3)=C2)C1	REAL300004284632	0	56	0.0	-69.14	412.92	10.55	-58.59
O=C([O-])C1=C(C(=O)NCC2=CC=CC(C[NH+]3CCCCCC3)=C2)C=CS1	REAL300004284633	0	50	0.0	-86.60	392.02	11.06	-75.54
O=C([O-])C1=NNC(C(=O)NCC2=CC=CC(C[NH+]3CCCCCC3)=C2)=C1	REAL300004284634	0	50	0.0	-79.61	388.10	7.53	-72.08
CC1=C(C(=O)[O-])C=NC=C1C(=O)NCC1=CC=CC(C[NH+]2CCCCCC2)=C1	REAL300004284635	0	55	0.0	-75.40	409.91	9.88	-65.52
CCCC(C(=O)[O-])C(=O)NCC1=CC=CC(C[NH+]2CCCCCC2)=C1	REAL300004284636	0	55	0.0	-66.70	410.04	10.37	-56.33
CC1=CC(C(=O)[O-])=CC=C1C(=O)NCC1=CC=CC(C[NH+]2CCCCCC2)=C1	REAL300004284637	0	56	0.0	-75.31	420.25	11.78	-63.53
O=C([O-])C1CC2(C1)CC(C(=O)NCC1=CC=CC(C[NH+]3CCCCCC3)=C1)C2	REAL300004284638	0	60	0.0	-77.92	445.20	11.97	-65.95
COC1=CC(C(=O)[O-])=NC(C(=O)NCC2=CC=CC(C[NH+]3CCCCCC3)=C2)=C1	REAL300004284639	0	56	0.0	-63.41	432.09	8.71	-54.70
CN1C(C(=O)[O-])=CC=C1C(=O)NCC1=CC=CC(C[NH+]2CCCCCC2)=C1	REAL300004284640	0	54	0.0	-75.77	406.85	10.32	-65.45
O=C([O-])C1(C(=O)NCC2=CC=CC(C[NH+]3CCCCCC3)=C2)CC=CC1	REAL300004284641	0	54	0.0	-68.69	400.71	10.64	-58.05
O=C([O-])CCC1=CC=C(C(=O)NCC2=CC=CC(C[NH+]3CCCCCC3)=C2)C=C1	REAL300004284642	0	59	0.0	-74.50	447.76	12.70	-61.80
CC1=NNC(C(=O)NCC2=CC=CC(C[NH+]3CCCCCC3)=C2)=C1C(=O)[O-]	REAL300004284643	0	53	0.0	-80.59	399.80	8.92	-71.67
O=C([O-])CC1(CC(=O)NCC2=CC=CC(C[NH+]3CCCCCC3)=C2)CC1	REAL300004284644	0	56	0.0	-75.05	415.79	10.86	-64.19
O=C([O-])C1=NC(C(=O)NCC2=CC=CC(C[NH+]3CCCCCC3)=C2)=CS1	REAL300004284645	0	49	0.0	-63.00	393.91	8.26	-54.74
COC(C(=O)[O-])C(=O)NCC1=CC=CC(C[NH+]2CCCCCC2)=C1	REAL300004284646	0	50	0.0	-60.19	379.13	8.88	-51.31
C[C@]1(C(=O)NCC2=CC=CC(C[NH+]3CCCCCC3)=C2)C[C@H]1C(=O)[O-]	REAL300004284647	0	53	0.0	-77.76	401.01	10.44	-67.32
CC1=C(C(=O)NCC2=CC=CC(C[NH+]3CCCCCC3)=C2)C=C(C(=O)[O-])S1	REAL300004284648	0	53	0.0	-66.56	413.50	10.95	-55.61
CC1=C(C(=O)[O-])C=CC(F)=C1C(=O)NCC1=CC=CC(C[NH+]2CCCCCC2)=C1	REAL300004284649	0	56	0.0	-68.21	432.02	11.51	-56.70
O=C([O-])C1=NC=CC=C1CCC(=O)NCC1=CC=CC(C[NH+]2CCCCCC2)=C1	REAL300004284650	0	58	0.0	-83.45	438.03	10.61	-72.84
O=C([O-])C12CC(C(=O)NCC3=CC=CC(C[NH+]4CCCCCC4)=C3)(C1)OC2	REAL300004284651	0	55	0.0	-70.36	414.10	8.71	-61.65
CC(C(=O)[O-])C(=O)NCC1=CC=CC(C[NH+]2CCCCCC2)=C1	REAL300004284652	0	49	0.0	-77.28	364.77	9.79	-67.49
O=C([O-])C1=CC=C(/C=C/C(=O)NCC2=CC=CC(C[NH+]3CCCCCC3)=C2)C=C1	REAL300004284653	0	57	0.0	-79.56	438.76	12.30	-67.26
CC1CC1(C(=O)[O-])C(=O)NCC1=CC=CC(C[NH+]2CCCCCC2)=C1	REAL300004284654	0	53	0.0	-55.88	390.23	10.42	-45.46
O=C([O-])C1(C(=O)NCC2=CC=CC(C[NH+]3CCCCCC3)=C2)CC2(CCC2)C1	REAL300004284655	0	60	0.0	-66.04	435.37	11.81	-54.23
CN1N=CC(C(=O)[O-])=C1C(=O)NCC1=CC=CC(C[NH+]2CCCCCC2)=C1	REAL300004284656	0	53	0.0	-81.58	410.21	8.54	-73.04
O=C([O-])C1=COC2=C1NC(C(=O)NCC1=CC=CC(C[NH+]3CCCCCC3)=C1)=C2	REAL300004284657	0	54	0.0	-68.43	420.77	9.26	-59.17
CC1=C(C(=O)[O-])C=CC=C1C(=O)NCC1=CC=CC(C[NH+]2CCCCCC2)=C1	REAL300004284658	0	56	0.0	-82.79	414.61	11.69	-71.10
O=C([O-])C1=CC=C(C=CC(=O)NCC2=CC=CC(C[NH+]3CCCCCC3)=C2)C=N1	REAL300004284659	0	56	0.0	-79.93	434.05	10.55	-69.38
C=C1CCC1(C(=O)[O-])C(=O)NCC1=CC=CC(C[NH+]2CCCCCC2)=C1	REAL300004284660	0	54	0.0	-60.71	404.37	10.58	-50.13
O=C([O-])C1=CSC(C(=O)NCC2=CC=CC(C[NH+]3CCCCCC3)=C2)=C1	REAL300004284661	0	50	0.0	-80.89	397.46	10.12	-70.77
O=C([O-])[C@H]1[C@@H]2CC[C@@H](O2)[C@H]1C(=O)NCC1=CC=CC(C[NH+]2CCCCCC2)=C1	REAL300004284662	0	58	0.0	-68.84	424.47	9.49	-59.35
CC(C)[C@]1(C(=O)NCC2=CC=CC(C[NH+]3CCCCCC3)=C2)C[C@H]1C(=O)[O-]	REAL300004284663	0	59	0.0	-87.12	432.45	11.32	-75.80
CC1=CC(C(=O)[O-])=CC=C1CC(=O)NCC1=CC=CC(C[NH+]2CCCCCC2)=C1	REAL300004284664	0	59	0.0	-88.57	445.56	12.26	-76.31
O=C([O-])C1=CSC(CC(=O)NCC2=CC=CC(C[NH+]3CCCCCC3)=C2)=C1	REAL300004284665	0	53	0.0	-83.19	420.40	10.93	-72.26
O=C([O-])C1=CC=C(CC(=O)NCC2=CC=CC(C[NH+]3CCCCCC3)=C2)C=C1F	REAL300004284666	0	56	0.0	-88.20	432.97	11.85	-76.35
CC1(C)[C@H](C(=O)[O-])[C@@H]1C(=O)NCC1=CC=CC(C[NH+]2CCCCCC2)=C1	REAL300004284667	0	56	0.0	-68.38	411.13	10.67	-57.71
O=C([O-])C12CCC(C(=O)NCC3=CC=CC(C[NH+]4CCCCCC4)=C3)(CC1)CC2	REAL300004284668	0	63	0.0	-76.77	447.81	12.00	-64.77
CC1CC[NH+](CC2=CC=CC(CNC(=O)C3=CC=C(C(=O)[O-])C=C3)=C2)CC1	REAL300004284669	0	53	0.0	-74.99	415.73	11.58	-63.41
CC1CC[NH+](CC2=CC=CC(CNC(=O)C3=CC=CC(OCC(=O)[O-])=C3)=C2)CC1	REAL300004284670	0	57	0.0	-82.61	446.82	11.85	-70.76
CC1CC[NH+](CC2=CC=CC(CNC(=O)C3=CC=CC(C(=O)[O-])=C3)=C2)CC1	REAL300004284671	0	53	0.0	-87.22	415.74	11.56	-75.66
CC1CC[NH+](CC2=CC=CC(CNC(=O)C3=CC=C(C(=O)[O-])S3)=C2)CC1	REAL300004284672	0	50	0.0	-68.89	410.03	10.73	-58.16
CC1CC[NH+](CC2=CC=CC(CNC(=O)C3=CC=CC(C(=O)[O-])=N3)=C2)CC1	REAL300004284673	0	52	0.0	-64.84	413.85	9.84	-55.00
CC1CC[NH+](CC2=CC=CC(CNC(=O)CCC3=CC=C(C(=O)[O-])C=C3)=C2)CC1	REAL300004284674	0	59	0.0	-79.92	461.80	13.06	-66.86
CC1CC[NH+](CC2=CC=CC(CNC(=O)C3=CC=NC(C(=O)[O-])=C3)=C2)CC1	REAL300004284675	0	52	0.0	-88.75	411.83	9.80	-78.95
CC1CC[NH+](CC2=CC=CC(CNC(=O)C=CC3=CC=C(C(=O)[O-])C=C3)=C2)CC1	REAL300004284676	0	57	0.0	-80.01	450.26	12.75	-67.26
CC1CC[NH+](CC2=CC=CC(CNC(=O)C3=CC=C(C(=O)[O-])O3)=C2)CC1	REAL300004284677	0	50	0.0	-63.34	402.17	9.95	-53.39
CC1CC[NH+](CC2=CC=CC(CNC(=O)CCC3=CC=CC=C3C(=O)[O-])=C2)CC1	REAL300004284678	0	59	0.0	-71.31	453.16	12.80	-58.51
CC1CC[NH+](CC2=CC=CC(CNC(=O)CC3=CC=CC(C(=O)[O-])=C3)=C2)CC1	REAL300004284679	0	56	0.0	-87.89	440.41	12.23	-75.66
CC1CC[NH+](CC2=CC=CC(CNC(=O)C3(C(=O)[O-])CC3)=C2)CC1	REAL300004284680	0	50	0.0	-56.92	386.89	10.21	-46.71
CC1CC[NH+](CC2=CC=CC(CNC(=O)C3(C(=O)[O-])CC3)=C2)CC1	REAL300004284681	0	50	0.0	-56.92	386.89	10.21	-46.71
CC1CC[NH+](CC2=CC=CC(CNC(=O)C3CCCC(C(=O)[O-])C3)=C2)CC1	REAL300004284682	0	59	0.0	-87.53	435.33	11.64	-75.89
CC1CC[NH+](CC2=CC=CC(CNC(=O)C3=CC=C(C(=O)[O-])N=C3)=C2)CC1	REAL300004284683	0	52	0.0	-74.62	411.61	9.79	-64.83
CC1CC[NH+](CC2=CC=CC(CNC(=O)C3=CC=C(C(=O)[O-])C=N3)=C2)CC1	REAL300004284684	0	52	0.0	-65.95	413.14	9.82	-56.13
CC1CC[NH+](CC2=CC=CC(CNC(=O)CC(C)(C)CC(=O)[O-])=C2)CC1	REAL300004284685	0	58	0.0	-76.05	424.89	10.99	-65.06
CC1CC[NH+](CC2=CC=CC(CNC(=O)C3=CC=C(C(=O)[O-])C=C3F)=C2)CC1	REAL300004284686	0	53	0.0	-75.08	420.26	11.65	-63.43
CC1CC[NH+](CC2=CC=CC(CNC(=O)C3=CN=C(C(=O)[O-])C=N3)=C2)CC1	REAL300004284687	0	51	0.0	-68.62	408.72	7.98	-60.64
CC1CC[NH+](CC2=CC=CC(CNC(=O)[C@H]3CC[C@H](C(=O)[O-])CC3)=C2)CC1	REAL300004284688	0	59	0.0	-75.03	441.85	11.81	-63.22
CC1CC[NH+](CC2=CC=CC(CNC(=O)C3CCC(C(=O)[O-])CC3)=C2)CC1	REAL300004284689	0	59	0.0	-76.33	434.01	11.62	-64.71
CC1CC[NH+](CC2=CC=CC(CNC(=O)CC3=CC=C(C(=O)[O-])C=C3)=C2)CC1	REAL300004284690	0	56	0.0	-86.92	440.40	12.26	-74.66
CC1CC[NH+](CC2=CC=CC(CNC(=O)CN3C=C(C(=O)[O-])N=N3)=C2)CC1	REAL300004284691	0	52	0.0	-88.79	417.55	8.23	-80.56
CC1=NC(C(=O)NCC2=CC=CC(C[NH+]3CCC(C)CC3)=C2)=CC=C1C(=O)[O-]	REAL300004284692	0	55	0.0	-66.27	429.40	10.34	-55.93
CC1CC[NH+](CC2=CC=CC(CNC(=O)C3=CC=C(C(=O)[O-])C=C3)=C2)CC1	REAL300004284693	0	53	0.0	-74.99	415.73	11.58	-63.41
CC1CC[NH+](CC2=CC=CC(CNC(=O)[C@H]3CC[C@@H](C(=O)[O-])C3)=C2)CC1	REAL300004284694	0	56	0.0	-81.14	424.17	11.11	-70.03
CC1CC[NH+](CC2=CC=CC(CNC(=O)C3=CC=CC(CC(=O)[O-])=C3)=C2)CC1	REAL300004284695	0	56	0.0	-79.79	437.93	12.33	-67.46
CC1CC[NH+](CC2=CC=CC(CNC(=O)C3=C(CC(=O)[O-])OC=C3)=C2)CC1	REAL300004284696	0	53	0.0	-78.64	418.20	10.48	-68.16
CC1=COC(CC(=O)[O-])=C1C(=O)NCC1=CC=CC(C[NH+]2CCC(C)CC2)=C1	REAL300004284697	0	56	0.0	-82.49	445.03	11.10	-71.39
CC1CC[NH+](CC2=CC=CC(CNC(=O)C3=CC(C(=O)[O-])=CC=N3)=C2)CC1	REAL300004284698	0	52	0.0	-74.94	413.33	9.85	-65.09
CC1CC[NH+](CC2=CC=CC(CNC(=O)C34CC(C(=O)[O-])(C3)C4)=C2)CC1	REAL300004284699	0	54	0.0	-73.61	419.17	11.13	-62.48
CC1CC[NH+](CC2=CC=CC(CNC(=O)C3(C(=O)[O-])CCC3)=C2)CC1	REAL300004284700	0	53	0.0	-56.91	402.53	10.56	-46.35
CC1CC[NH+](CC2=CC=CC(CNC(=O)C(C)(C)C(=O)[O-])=C2)CC1	REAL300004284701	0	52	0.0	-81.37	395.49	10.82	-70.55
CC1CC[NH+](CC2=CC=CC(CNC(=O)CC3CCC(C(=O)[O-])CC3)=C2)CC1	REAL300004284702	0	62	0.0	-83.62	460.54	12.49	-71.13
CC1CC[NH+](CC2=CC=CC(CNC(=O)C34CCC(C(=O)[O-])(CC3)C4)=C2)CC1	REAL300004284703	0	60	0.0	-83.16	449.70	11.96	-71.20
CC1CC[NH+](CC2=CC=CC(CNC(=O)C34CCC(C(=O)[O-])(CC3)CC4)=C2)CC1	REAL300004284704	0	63	0.0	-76.49	459.30	12.46	-64.03
CC1CC[NH+](CC2=CC=CC(CNC(=O)CC(C)(C)CC(=O)[O-])=C2)CC1	REAL300004284705	0	58	0.0	-76.05	424.89	10.99	-65.06
CC1CC[NH+](CC2=CC=CC(CNC(=O)CCCC(=O)[O-])=C2)CC1	REAL300004284706	0	52	0.0	-79.83	402.54	10.17	-69.66
CC(CC(=O)[O-])CC(=O)NCC1=CC(C[NH+]2CCC(C)CC2)=CC=C1	REAL300004284707	0	55	0.0	-78.19	415.15	10.61	-67.58
CC1CC[NH+](CC2=CC=CC(CNC(=O)C3=NOC(C(=O)[O-])=C3)=C2)CC1	REAL300004284708	0	49	0.0	-64.73	396.61	9.13	-55.60
CC1CC[NH+](CC2=CC=CC(CNC(=O)C3(C(=O)[O-])CCCC3)=C2)CC1	REAL300004284709	0	56	0.0	-69.34	419.91	11.25	-58.09
CC1=C(C(=O)NCC2=CC=CC(C[NH+]3CCC(C)CC3)=C2)C=C(C(=O)[O-])O1	REAL300004284710	0	53	0.0	-68.72	418.87	10.71	-58.01
CC1=C(C(=O)[O-])OC(C(=O)NCC2=CC=CC(C[NH+]3CCC(C)CC3)=C2)=C1	REAL300004284711	0	53	0.0	-65.05	420.09	10.54	-54.51
CC1CC[NH+](CC2=CC=CC(CNC(=O)CN3C=C(C(=O)[O-])C=N3)=C2)CC1	REAL300004284712	0	53	0.0	-84.85	422.48	9.71	-75.14
CC1CC[NH+](CC2=CC=CC(CNC(=O)C3=CC=C(C=CC(=O)[O-])O3)=C2)CC1	REAL300004284713	0	54	0.0	-67.51	435.29	11.15	-56.36
CC1CC[NH+](CC2=CC=CC(CNC(=O)C3(C(=O)[O-])CC4(CCC4)C3)=C2)CC1	REAL300004284714	0	60	0.0	-66.06	446.88	12.27	-53.79
CC1CC[NH+](CC2=CC=CC(CNC(=O)C3=CC=C(OCC(=O)[O-])C=C3)=C2)CC1	REAL300004284715	0	57	0.0	-74.89	446.74	11.84	-63.05
CC1CC[NH+](CC2=CC=CC(CNC(=O)CCSCC(=O)[O-])=C2)CC1	REAL300004284716	0	53	0.0	-74.02	425.57	10.76	-63.26
CC1CC[NH+](CC2=CC=CC(CNC(=O)C3=CC=C(C(=O)[O-])C=N3)=C2)CC1	REAL300004284717	0	52	0.0	-65.95	413.14	9.82	-56.13
CC1CC[NH+](CC2=CC=CC(CNC(=O)COCC(=O)[O-])=C2)CC1	REAL300004284718	0	50	0.0	-82.07	394.67	9.42	-72.65
CC1CC[NH+](CC2=CC=CC(CNC(=O)C3=CC(C(=O)[O-])=NN3C)=C2)CC1	REAL300004284719	0	53	0.0	-72.99	418.18	9.23	-63.76
C[C@@H]1C[C@H](C(=O)NCC2=CC(C[NH+]3CCC(C)CC3)=CC=C2)O[C@H]1C(=O)[O-]	REAL300004284720	0	57	0.0	-83.91	438.10	11.08	-72.83
CC1CC[NH+](CC2=CC=CC(CNC(=O)C(C)(C)CCC(=O)[O-])=C2)CC1	REAL300004284721	0	58	0.0	-82.14	433.71	11.11	-71.03
CC1CC[NH+](CC2=CC=CC(CNC(=O)C3=CC=C(CC(=O)[O-])C=C3)=C2)CC1	REAL300004284722	0	56	0.0	-74.00	437.92	12.34	-61.66
CC1CC[NH+](CC2=CC=CC(CNC(=O)C3=CC=C(C=CC(=O)[O-])C=C3)=C2)CC1	REAL300004284723	0	57	0.0	-76.35	447.82	12.86	-63.49
CC1CC[NH+](CC2=CC=CC(CNC(=O)C=CC3=CC(C(=O)[O-])=CO3)=C2)CC1	REAL300004284724	0	54	0.0	-76.31	434.81	11.01	-65.30
CC1CC[NH+](CC2=CC=CC(CNC(=O)C3=CC=CC=C3CCC(=O)[O-])=C2)CC1	REAL300004284725	0	59	0.0	-83.84	451.10	13.10	-70.74
CC1CC[NH+](CC2=CC=CC(CNC(=O)C=CC3=CC=C(C(=O)[O-])O3)=C2)CC1	REAL300004284726	0	54	0.0	-72.14	436.34	11.38	-60.76
CC1CC[NH+](CC2=CC=CC(CNC(=O)[C@H]3CC[C@@H](C(=O)[O-])C3)=C2)CC1	REAL300004284727	0	56	0.0	-81.14	424.17	11.11	-70.03
CC1=CC=C(C(=O)NCC2=CC=CC(C[NH+]3CCC(C)CC3)=C2)C=C1C(=O)[O-]	REAL300004284728	0	56	0.0	-85.02	431.72	12.11	-72.91
CC1CC[NH+](CC2=CC=CC(CNC(=O)C3=CN=CC(C(=O)[O-])=C3)=C2)CC1	REAL300004284729	0	52	0.0	-78.29	410.90	9.78	-68.51
CC1=NC=C(C(=O)[O-])C=C1C(=O)NCC1=CC=CC(C[NH+]2CCC(C)CC2)=C1	REAL300004284730	0	55	0.0	-63.23	427.19	10.43	-52.80
CC1CC[NH+](CC2=CC=CC(CNC(=O)CN3C=CC(C(=O)[O-])=N3)=C2)CC1	REAL300004284731	0	53	0.0	-98.05	421.81	9.74	-88.31
CC1CC[NH+](CC2=CC=CC(CNC(=O)CCCN3C=CC(C(=O)[O-])=N3)=C2)CC1	REAL300004284732	0	59	0.0	-98.87	465.42	11.10	-87.77
CC1CC[NH+](CC2=CC=CC(CNC(=O)[C@H]3CC[C@H]3C(=O)[O-])=C2)CC1	REAL300004284733	0	53	0.0	-74.56	403.89	10.41	-64.15
CC1CC[NH+](CC2=CC=CC(CNC(=O)[C@H]3CC[C@@H](CCC(=O)[O-])O3)=C2)CC1	REAL300004284734	0	60	0.0	-84.80	459.57	11.52	-73.28
CC1CC[NH+](CC2=CC=CC(CNC(=O)CC[C@@H]3C[C@H](C(=O)[O-])CO3)=C2)CC1	REAL300004284735	0	60	0.0	-77.95	458.54	10.38	-67.57
CC1CC[NH+](CC2=CC=CC(CNC(=O)[C@H]3CC[C@H]3C(=O)[O-])=C2)CC1	REAL300004284736	0	53	0.0	-74.56	403.89	10.41	-64.15
CC1CC[NH+](CC2=CC=CC(CNC(=O)[C@H]3C[C@H]3C(=O)[O-])=C2)CC1	REAL300004284737	0	50	0.0	-77.30	390.52	9.99	-67.31
CC1=C(C(=O)NCC2=CC=CC(C[NH+]3CCC(C)CC3)=C2)OC(C(=O)[O-])=C1	REAL300004284738	0	53	0.0	-63.51	419.98	10.63	-52.88
CC1CC[NH+](CC2=CC=CC(CNC(=O)[C@@H]3C4C=CC(CC4)[C@@H]3C(=O)[O-])=C2)CC1	REAL300004284739	0	61	0.0	-64.53	447.05	12.58	-51.95
CCC(C(=O)[O-])C(=O)NCC1=CC=CC(C[NH+]2CCC(C)CC2)=C1	REAL300004284740	0	52	0.0	-66.64	400.53	10.01	-56.63
CC(C)C(C(=O)[O-])C(=O)NCC1=CC(C[NH+]2CCC(C)CC2)=CC=C1	REAL300004284741	0	55	0.0	-55.37	411.19	10.66	-44.71
CC1CC[NH+](CC2=CC=CC(CNC(=O)[C@H]3CCCC[C@H]3C(=O)[O-])=C2)CC1	REAL300004284742	0	59	0.0	-83.88	428.81	12.27	-71.61
CC1CC[NH+](CC2=CC=CC(CNC(=O)CN3CCCC(C(=O)[O-])C3)=C2)CC1	REAL300004284743	1	61	0.0	-73.27	454.92	9.62	-63.65
CC1CC[NH+](CC2=CC=CC(CNC(=O)[C@@H]3C[C@H]3C(=O)[O-])=C2)CC1	REAL300004284744	0	50	0.0	-71.88	391.75	10.04	-61.84
CC1CC[NH+](CC2=CC=CC(CNC(=O)C3CC4(CC4C(=O)[O-])C3)=C2)CC1	REAL300004284745	0	57	0.0	-84.95	433.68	12.73	-72.22
CC1CC[NH+](CC2=CC=CC(CNC(=O)[C@H]3C[C@@H](C(=O)[O-])C3)=C2)CC1	REAL300004284746	0	53	0.0	-81.18	407.48	10.57	-70.61
CC(C)[C@@]1(C(=O)[O-])C[C@@H]1C(=O)NCC1=CC(C[NH+]2CCC(C)CC2)=CC=C1	REAL300004284747	0	59	0.0	-82.65	447.49	12.34	-70.31
CC1=CC=C(C(=O)[O-])C=C1C(=O)NCC1=CC=CC(C[NH+]2CCC(C)CC2)=C1	REAL300004284748	0	56	0.0	-64.96	431.76	12.24	-52.72
CC1CC[NH+](CC2=CC=CC(CNC(=O)C3CC(C)(C(=O)[O-])C3)=C2)CC1	REAL300004284749	0	56	0.0	-69.49	424.90	10.97	-58.52
CC1CC[NH+](CC2=CC=CC(CNC(=O)C3=C(C(=O)[O-])SC=C3)=C2)CC1	REAL300004284750	0	50	0.0	-85.25	404.16	11.50	-73.75
CC1CC[NH+](CC2=CC=CC(CNC(=O)C3=CC(C(=O)[O-])=NN3)=C2)CC1	REAL300004284751	0	50	0.0	-79.16	399.60	7.98	-71.18
CC1=C(C(=O)[O-])C=NC=C1C(=O)NCC1=CC=CC(C[NH+]2CCC(C)CC2)=C1	REAL300004284752	0	55	0.0	-74.49	421.41	10.33	-64.16
CCCC(C(=O)[O-])C(=O)NCC1=CC=CC(C[NH+]2CCC(C)CC2)=C1	REAL300004284753	0	55	0.0	-64.83	416.02	11.01	-53.82
CC1=CC(C(=O)[O-])=CC=C1C(=O)NCC1=CC=CC(C[NH+]2CCC(C)CC2)=C1	REAL300004284754	0	56	0.0	-74.97	431.74	12.25	-62.72
CC1CC[NH+](CC2=CC=CC(CNC(=O)C3CC4(CC(C(=O)[O-])C4)C3)=C2)CC1	REAL300004284755	0	60	0.0	-77.62	456.70	12.43	-65.19
COC1=CC(C(=O)[O-])=NC(C(=O)NCC2=CC=CC(C[NH+]3CCC(C)CC3)=C2)=C1	REAL300004284756	0	56	0.0	-62.80	443.58	9.16	-53.64
CC1CC[NH+](CC2=CC=CC(CNC(=O)C3=CC=C(C(=O)[O-])N3C)=C2)CC1	REAL300004284757	0	54	0.0	-75.70	418.36	10.77	-64.93
CC1CC[NH+](CC2=CC=CC(CNC(=O)C3(C(=O)[O-])CC=CC3)=C2)CC1	REAL300004284758	0	54	0.0	-58.88	412.21	11.10	-47.78
CC1CC[NH+](CC2=CC=CC(CNC(=O)C3=CC=C(CCC(=O)[O-])C=C3)=C2)CC1	REAL300004284759	0	59	0.0	-74.88	459.32	13.14	-61.74
CC1=NNC(C(=O)NCC2=CC=CC(C[NH+]3CCC(C)CC3)=C2)=C1C(=O)[O-]	REAL300004284760	0	53	0.0	-80.13	411.29	9.38	-70.75
CC1CC[NH+](CC2=CC=CC(CNC(=O)CC3(CC(=O)[O-])CC3)=C2)CC1	REAL300004284761	0	56	0.0	-75.45	427.28	11.30	-64.15
CC1CC[NH+](CC2=CC=CC(CNC(=O)C3=CSC(C(=O)[O-])=N3)=C2)CC1	REAL300004284762	0	49	0.0	-62.48	405.40	8.71	-53.77
COC(C(=O)[O-])C(=O)NCC1=CC=CC(C[NH+]2CCC(C)CC2)=C1	REAL300004284763	0	50	0.0	-59.94	391.10	9.30	-50.64
CC1CC[NH+](CC2=CC=CC(CNC(=O)[C@@]3(C)C[C@H]3C(=O)[O-])=C2)CC1	REAL300004284764	0	53	0.0	-87.66	409.34	11.02	-76.64
CC1=C(C(=O)NCC2=CC=CC(C[NH+]3CCC(C)CC3)=C2)C=C(C(=O)[O-])S1	REAL300004284765	0	53	0.0	-66.00	425.00	11.40	-54.60
CC1=C(C(=O)[O-])C=CC(F)=C1C(=O)NCC1=CC=CC(C[NH+]2CCC(C)CC2)=C1	REAL300004284766	0	56	0.0	-67.44	443.52	11.97	-55.47
CC1CC[NH+](CC2=CC=CC(CNC(=O)CCC3=CC=CN=C3C(=O)[O-])=C2)CC1	REAL300004284767	0	58	0.0	-83.54	449.31	11.04	-72.50
CC1CC[NH+](CC2=CC=CC(CNC(=O)C34CC(C(=O)[O-])(C3)CO4)=C2)CC1	REAL300004284768	0	55	0.0	-70.04	425.59	9.16	-60.88
CC(C(=O)[O-])C(=O)NCC1=CC(C[NH+]2CCC(C)CC2)=CC=C1	REAL300004284769	0	49	0.0	-79.31	376.83	10.25	-69.06
CC1CC[NH+](CC2=CC=CC(CNC(=O)/C=C/C3=CC=C(C(=O)[O-])C=C3)=C2)CC1	REAL300004284770	0	57	0.0	-80.01	450.26	12.75	-67.26
CC1CC1(C(=O)[O-])C(=O)NCC1=CC(C[NH+]2CCC(C)CC2)=CC=C1	REAL300004284771	0	53	0.0	-57.18	402.22	10.84	-46.34
CC1CC[NH+](CC2=CC=CC(CNC(=O)C3(C(=O)[O-])CC4(CCC4)C3)=C2)CC1	REAL300004284772	0	60	0.0	-66.06	446.88	12.27	-53.79
CC1CC[NH+](CC2=CC=CC(CNC(=O)C3=C(C(=O)[O-])C=NN3C)=C2)CC1	REAL300004284773	0	53	0.0	-70.27	421.71	8.98	-61.29
CC1CC[NH+](CC2=CC=CC(CNC(=O)C3=CC4=C(N3)C(C(=O)[O-])=CO4)=C2)CC1	REAL300004284774	0	54	0.0	-68.00	432.26	9.72	-58.28
CC1=C(C(=O)[O-])C=CC=C1C(=O)NCC1=CC=CC(C[NH+]2CCC(C)CC2)=C1	REAL300004284775	0	56	0.0	-82.50	425.89	12.13	-70.37
CC1CC[NH+](CC2=CC=CC(CNC(=O)C=CC3=CC=C(C(=O)[O-])N=C3)=C2)CC1	REAL300004284776	0	56	0.0	-80.63	446.03	10.98	-69.65
C=C1CCC1(C(=O)[O-])C(=O)NCC1=CC=CC(C[NH+]2CCC(C)CC2)=C1	REAL300004284777	0	54	0.0	-58.34	414.73	11.11	-47.23
CC1CC[NH+](CC2=CC=CC(CNC(=O)C3=CC(C(=O)[O-])=CS3)=C2)CC1	REAL300004284778	0	50	0.0	-80.47	408.95	10.58	-69.89
CC1CC[NH+](CC2=CC=CC(CNC(=O)[C@@H]3[C@H]4CC[C@H](O4)[C@@H]3C(=O)[O-])=C2)CC1	REAL300004284779	0	58	0.0	-70.84	435.62	9.88	-60.96
CC(C)[C@]1(C(=O)NCC2=CC(C[NH+]3CCC(C)CC3)=CC=C2)C[C@H]1C(=O)[O-]	REAL300004284780	0	59	0.0	-84.73	443.73	12.45	-72.28
CC1=CC(C(=O)[O-])=CC=C1CC(=O)NCC1=CC=CC(C[NH+]2CCC(C)CC2)=C1	REAL300004284781	0	59	0.0	-87.87	457.12	12.71	-75.16
CC1CC[NH+](CC2=CC=CC(CNC(=O)CC3=CC(C(=O)[O-])=CS3)=C2)CC1	REAL300004284782	0	53	0.0	-85.99	431.95	11.38	-74.61
CC1CC[NH+](CC2=CC=CC(CNC(=O)CC3=CC=C(C(=O)[O-])C(F)=C3)=C2)CC1	REAL300004284783	0	56	0.0	-89.28	444.95	12.29	-76.99
CC1CC[NH+](CC2=CC=CC(CNC(=O)[C@H]3[C@@H](C(=O)[O-])C3(C)C)=C2)CC1	REAL300004284784	0	56	0.0	-69.71	422.42	11.10	-58.61
CC1CC[NH+](CC2=CC=CC(CNC(=O)C34CCC(C(=O)[O-])(CC3)CC4)=C2)CC1	REAL300004284785	0	63	0.0	-76.49	459.30	12.46	-64.03
CC1CC[NH+](CC2CCCN(C(=O)C3=CC=C(C(=O)[O-])C=C3)C2)CC1	REAL300004284786	0	53	0.0	-73.29	391.37	11.43	-61.86
CC1CC[NH+](CC2CCCN(C(=O)C3=CC=CC(OCC(=O)[O-])=C3)C2)CC1	REAL300004284787	0	57	0.0	-76.09	419.42	11.60	-64.49
CC1CC[NH+](CC2CCCN(C(=O)C3=CC=CC(C(=O)[O-])=C3)C2)CC1	REAL300004284788	0	53	0.0	-77.12	390.52	11.37	-65.75
CC1CC[NH+](CC2CCCN(C(=O)C3=CC=C(C(=O)[O-])S3)C2)CC1	REAL300004284789	0	50	0.0	-70.57	382.36	10.54	-60.03
CC1CC[NH+](CC2CCCN(C(=O)C3=CC=CC(C(=O)[O-])=N3)C2)CC1	REAL300004284790	0	52	0.0	-67.00	386.58	10.43	-56.57
CC1CC[NH+](CC2CCCN(C(=O)CCC3=CC=C(C(=O)[O-])C=C3)C2)CC1	REAL300004284791	0	59	0.0	-76.54	436.91	13.24	-63.30
CC1CC[NH+](CC2CCCN(C(=O)C3=CC=NC(C(=O)[O-])=C3)C2)CC1	REAL300004284792	0	52	0.0	-81.14	385.70	9.61	-71.53
CC1CC[NH+](CC2CCCN(C(=O)C=CC3=CC=C(C(=O)[O-])C=C3)C2)CC1	REAL300004284793	0	57	0.0	-76.04	424.26	12.92	-63.12
CC1CC[NH+](CC2CCCN(C(=O)C3=CC(C(=O)[O-])=CC([N+](=O)[O-])=C3)C2)CC1	REAL300004284794	0	55	0.0	-70.34	418.66	12.03	-58.31
CC1CC[NH+](CC2CCCN(C(=O)C3=CC(C(=O)[O-])=CC([N+](=O)[O-])=C3)C2)CC1	REAL300004284795	0	55	0.0	-70.34	418.66	12.03	-58.31
CC1CC[NH+](CC2CCCN(C(=O)C3=CC=C(C(=O)[O-])O3)C2)CC1	REAL300004284796	0	50	0.0	-66.63	374.22	10.03	-56.60
CC1CC[NH+](CC2CCCN(C(=O)CCC3=CC=CC=C3C(=O)[O-])C2)CC1	REAL300004284797	0	59	0.0	-68.53	428.35	12.99	-55.54
CC1CC[NH+](CC2CCCN(C(=O)CC3=CC=CC(C(=O)[O-])=C3)C2)CC1	REAL300004284798	0	56	0.0	-79.19	415.56	12.43	-66.76
CC1CC[NH+](CC2CCCN(C(=O)C3(C(=O)[O-])CC3)C2)CC1	REAL300004284799	0	50	0.0	-63.34	362.26	9.88	-53.46
CC1CC[NH+](CC2CCCN(C(=O)C3(C(=O)[O-])CC3)C2)CC1	REAL300004284800	0	50	0.0	-63.34	362.26	9.88	-53.46
CC1CC[NH+](CC2CCCN(C(=O)C3CCCC(C(=O)[O-])C3)C2)CC1	REAL300004284801	0	59	0.0	-81.06	406.48	11.57	-69.49
CC1CC[NH+](CC2CCCN(C(=O)C3=CC=C(C(=O)[O-])N=C3)C2)CC1	REAL300004284802	0	52	0.0	-75.04	387.07	9.55	-65.49
CC1CC[NH+](CC2CCCN(C(=O)C3=CC=C(C(=O)[O-])C=N3)C2)CC1	REAL300004284803	0	52	0.0	-66.20	385.77	10.46	-55.74
CC1CC[NH+](CC2CCCN(C(=O)CC(C)(C)CC(=O)[O-])C2)CC1	REAL300004284804	0	58	0.0	-72.80	399.56	11.18	-61.62
CC1CC[NH+](CC2CCCN(C(=O)C3=CC=C(C(=O)[O-])C=C3F)C2)CC1	REAL300004284805	0	53	0.0	-71.39	397.49	11.49	-59.90
CC1CC[NH+](CC2CCCN(C(=O)C3=CN=C(C(=O)[O-])C=N3)C2)CC1	REAL300004284806	0	51	0.0	-68.58	381.40	8.58	-60.00
CC1CC[NH+](CC2CCCN(C(=O)[C@H]3CC[C@H](C(=O)[O-])CC3)C2)CC1	REAL300004284807	0	59	0.0	-71.09	415.58	11.79	-59.30
CC1CC[NH+](CC2CCCN(C(=O)C3CCC(C(=O)[O-])CC3)C2)CC1	REAL300004284808	0	59	0.0	-74.00	416.36	11.84	-62.16
CC1CC[NH+](CC2CCCN(C(=O)CC3=CC=C(C(=O)[O-])C=C3)C2)CC1	REAL300004284809	0	56	0.0	-79.84	415.51	12.43	-67.41
CC1CC[NH+](CC2CCCN(C(=O)CN3C=C(C(=O)[O-])N=N3)C2)CC1	REAL300004284810	0	52	0.0	-81.02	392.73	8.37	-72.65
CC1=NC(C(=O)N2CCCC(C[NH+]3CCC(C)CC3)C2)=CC=C1C(=O)[O-]	REAL300004284811	0	55	0.0	-65.92	402.28	10.94	-54.98
CC1CC[NH+](CC2CCCN(C(=O)C3=CC=C(C(=O)[O-])C=C3)C2)CC1	REAL300004284812	0	53	0.0	-73.29	391.37	11.43	-61.86
CC1CC[NH+](CC2CCCN(C(=O)[C@H]3CC[C@@H](C(=O)[O-])C3)C2)CC1	REAL300004284813	0	56	0.0	-78.89	395.08	11.14	-67.75
CC1CC[NH+](CC2CCCN(C(=O)C3=CC=CC(CC(=O)[O-])=C3)C2)CC1	REAL300004284814	0	56	0.0	-74.22	412.69	12.14	-62.08
CC1CC[NH+](CC2CCCN(C(=O)C3=C(CC(=O)[O-])OC=C3)C2)CC1	REAL300004284815	0	53	0.0	-65.99	393.68	10.46	-55.53
CC1=COC(CC(=O)[O-])=C1C(=O)N1CCCC(C[NH+]2CCC(C)CC2)C1	REAL300004284816	0	56	0.0	-74.05	420.79	11.25	-62.80
CC1CC[NH+](CC2CCCN(C(=O)C3=CC(C(=O)[O-])=CC=N3)C2)CC1	REAL300004284817	0	52	0.0	-76.97	385.60	10.53	-66.44
CC1CC[NH+](CC2CCCN(C(=O)C34CC(C(=O)[O-])(C3)C4)C2)CC1	REAL300004284818	0	54	0.0	-73.81	388.72	11.08	-62.73
CC1CC[NH+](CC2CCCN(C(=O)C3(C(=O)[O-])CCC3)C2)CC1	REAL300004284819	0	53	0.0	-60.98	371.87	10.27	-50.71
CC1CC[NH+](CC2CCCN(C(=O)C(C)(C)C(=O)[O-])C2)CC1	REAL300004284820	0	52	0.0	-62.45	365.41	9.56	-52.89
CC1CC[NH+](CC2CCCN(C(=O)CC3CCC(C(=O)[O-])CC3)C2)CC1	REAL300004284821	0	62	0.0	-78.73	435.21	12.69	-66.04
CC1CC[NH+](CC2CCCN(C(=O)C34CCC(C(=O)[O-])(CC3)C4)C2)CC1	REAL300004284822	0	60	0.0	-81.44	416.98	11.83	-69.61
CC1CC[NH+](CC2CCCN(C(=O)C34CCC(C(=O)[O-])(CC3)CC4)C2)CC1	REAL300004284823	0	63	0.0	-76.47	420.65	11.87	-64.60
CC1CC[NH+](CC2CCCN(C(=O)CC(C)(C)CC(=O)[O-])C2)CC1	REAL300004284824	0	58	0.0	-72.80	399.56	11.18	-61.62
CC1CC[NH+](CC2CCCN(C(=O)CCCC(=O)[O-])C2)CC1	REAL300004284825	0	52	0.0	-71.95	377.70	10.36	-61.59
CC(CC(=O)[O-])CC(=O)N1CCCC(C[NH+]2CCC(C)CC2)C1	REAL300004284826	0	55	0.0	-74.59	389.81	10.81	-63.78
CC1CC[NH+](CC2CCCN(C(=O)C3=CC=NC4=C(C(=O)[O-])C=NN43)C2)CC1	REAL300004284827	0	55	0.0	-87.34	418.91	10.42	-76.92
CC1CC[NH+](CC2CCCN(C(=O)C3=C(CC(=O)[O-])C4=CC=CC=C4N3)C2)CC1	REAL300004284828	0	60	0.0	-72.57	442.51	12.59	-59.98
CC1CC[NH+](CC2CCCN(C(=O)C3=NOC(C(=O)[O-])=C3)C2)CC1	REAL300004284829	0	49	0.0	-64.72	368.89	9.59	-55.13
CC1CC[NH+](CC2CCCN(C(=O)C3(C(=O)[O-])CCCC3)C2)CC1	REAL300004284830	0	56	0.0	-63.95	385.81	10.77	-53.18
CC1=C(C(=O)N2CCCC(C[NH+]3CCC(C)CC3)C2)C=C(C(=O)[O-])O1	REAL300004284831	0	53	0.0	-71.94	394.72	10.67	-61.27
CC1=C(C(=O)[O-])OC(C(=O)N2CCCC(C[NH+]3CCC(C)CC3)C2)=C1	REAL300004284832	0	53	0.0	-67.33	391.95	10.58	-56.75
CC1CC[NH+](CC2CCCN(C(=O)CN3C=C(C(=O)[O-])C=N3)C2)CC1	REAL300004284833	0	53	0.0	-81.29	397.28	9.85	-71.44
CC1CC[NH+](CC2CCCN(C(=O)C3=CC=C(C=CC(=O)[O-])O3)C2)CC1	REAL300004284834	0	54	0.0	-68.82	407.34	11.23	-57.59
CC1CC[NH+](CC2CCCN(C(=O)C3(C(=O)[O-])CC4(CCC4)C3)C2)CC1	REAL300004284835	0	60	0.0	-63.56	415.91	12.00	-51.56
CC1CC[NH+](CC2CCCN(C(=O)C3=CC=C(OCC(=O)[O-])C=C3)C2)CC1	REAL300004284836	0	57	0.0	-72.16	422.38	11.71	-60.45
CC1CC[NH+](CC2CCCN(C(=O)CCSCC(=O)[O-])C2)CC1	REAL300004284837	0	53	0.0	-69.33	400.68	10.94	-58.39
CC1CC[NH+](CC2CCCN(C(=O)C3=CC=C(C(=O)[O-])C=N3)C2)CC1	REAL300004284838	0	52	0.0	-66.20	385.77	10.46	-55.74
CC1CC[NH+](CC2CCCN(C(=O)COCC(=O)[O-])C2)CC1	REAL300004284839	0	50	0.0	-74.22	369.82	9.64	-64.58
CC1CC[NH+](CC2CCCN(C(=O)C3=CC(C(=O)[O-])=NN3C)C2)CC1	REAL300004284840	0	53	0.0	-76.75	390.88	9.10	-67.65
C[C@@H]1C[C@H](C(=O)N2CCCC(C[NH+]3CCC(C)CC3)C2)O[C@H]1C(=O)[O-]	REAL300004284841	0	57	0.0	-77.18	409.03	11.04	-66.14
CC1CC[NH+](CC2CCCN(C(=O)C(C)(C)CCC(=O)[O-])C2)CC1	REAL300004284842	0	58	0.0	-78.56	400.20	10.68	-67.88
CC1CC[NH+](CC2CCCN(C(=O)C3=CC=C(CC(=O)[O-])C=C3)C2)CC1	REAL300004284843	0	56	0.0	-71.43	413.53	12.21	-59.22
CC1CC[NH+](CC2CCCN(C(=O)C3=CC=C(C=CC(=O)[O-])C=C3)C2)CC1	REAL300004284844	0	57	0.0	-75.50	423.47	12.71	-62.79
CC1CC[NH+](CC2CCCN(C(=O)C=CC3=CC(C(=O)[O-])=CO3)C2)CC1	REAL300004284845	0	54	0.0	-72.64	408.82	11.16	-61.48
CC1CC[NH+](CC2CCCN(C(=O)C3=CC=CC=C3CCC(=O)[O-])C2)CC1	REAL300004284846	0	59	0.0	-65.48	429.98	12.84	-52.64
CC1CC[NH+](CC2CCCN(C(=O)COCC3=C(C(=O)[O-])N=CO3)C2)CC1	REAL300004284847	0	56	0.0	-79.18	423.61	7.52	-71.66
CC1CC[NH+](CC2CCCN(C(=O)C=CC3=CC=C(C(=O)[O-])O3)C2)CC1	REAL300004284848	0	54	0.0	-71.28	410.37	11.52	-59.76
CC1CC[NH+](CC2CCCN(C(=O)[C@H]3CC[C@@H](C(=O)[O-])C3)C2)CC1	REAL300004284849	0	56	0.0	-78.89	395.08	11.14	-67.75
CC1=CC=C(C(=O)N2CCCC(C[NH+]3CCC(C)CC3)C2)C=C1C(=O)[O-]	REAL300004284850	0	56	0.0	-77.57	405.61	11.87	-65.70
CC1CC[NH+](CC2CCCN(C(=O)C3=CN=CC(C(=O)[O-])=C3)C2)CC1	REAL300004284851	0	52	0.0	-66.26	385.59	9.58	-56.68
CC1=NC=C(C(=O)[O-])C=C1C(=O)N1CCCC(C[NH+]2CCC(C)CC2)C1	REAL300004284852	0	55	0.0	-67.87	405.72	10.20	-57.67
CC1CC[NH+](CC2CCCN(C(=O)CN3C=CC(C(=O)[O-])=N3)C2)CC1	REAL300004284853	0	53	0.0	-87.22	396.99	9.88	-77.34
CC1CC[NH+](CC2CCCN(C(=O)CCCN3C=CC(C(=O)[O-])=N3)C2)CC1	REAL300004284854	0	59	0.0	-92.53	440.09	11.28	-81.25
CC1CC[NH+](CC2CCCN(C(=O)[C@H]3CC[C@H]3C(=O)[O-])C2)CC1	REAL300004284855	0	53	0.0	-59.78	375.05	10.46	-49.32
CC1CC[NH+](CC2CCCN(C(=O)[C@H]3CC[C@@H](CCC(=O)[O-])O3)C2)CC1	REAL300004284856	0	60	0.0	-77.20	431.52	11.55	-65.65
CC1CC[NH+](CC2CCCN(C(=O)CC[C@@H]3C[C@H](C(=O)[O-])CO3)C2)CC1	REAL300004284857	0	60	0.0	-69.32	432.96	10.55	-58.77
CC1CC[NH+](CC2CCCN(C(=O)[C@H]3CC[C@H]3C(=O)[O-])C2)CC1	REAL300004284858	0	53	0.0	-59.78	375.05	10.46	-49.32
CC1CC[NH+](CC2CCCN(C(=O)[C@H]3C[C@H]3C(=O)[O-])C2)CC1	REAL300004284859	0	50	0.0	-79.84	361.34	11.08	-68.76
CC1=C(C(=O)N2CCCC(C[NH+]3CCC(C)CC3)C2)OC(C(=O)[O-])=C1	REAL300004284860	0	53	0.0	-68.40	391.74	10.70	-57.70
CC1CC[NH+](CC2CCCN(C(=O)[C@@H]3C4C=CC(CC4)[C@@H]3C(=O)[O-])C2)CC1	REAL300004284861	0	61	0.0	-73.04	413.39	13.03	-60.01
CCC(C(=O)[O-])C(=O)N1CCCC(C[NH+]2CCC(C)CC2)C1	REAL300004284862	0	52	0.0	-61.62	370.72	9.97	-51.65
CC(C)C(C(=O)[O-])C(=O)N1CCCC(C[NH+]2CCC(C)CC2)C1	REAL300004284863	0	55	0.0	-56.40	378.85	10.45	-45.95
CC1CC[NH+](CC2CCCN(C(=O)[C@H]3CCCC[C@H]3C(=O)[O-])C2)CC1	REAL300004284864	0	59	0.0	-71.74	401.74	12.19	-59.55
CC1CC[NH+](CC2CCCN(C(=O)[C@@H]3C[C@H]3C(=O)[O-])C2)CC1	REAL300004284866	0	50	0.0	-71.44	366.98	10.27	-61.17
CC1CC[NH+](CC2CCCN(C(=O)C3(C(=O)[O-])CC3C3=CC=CC=C3)C2)CC1	REAL300004284867	0	60	0.0	-74.10	437.36	13.23	-60.87
CC1CC[NH+](CC2CCCN(C(=O)C3=C(CC(=O)[O-])C4=CC=CC=C4N3)C2)CC1	REAL300004284868	0	60	0.0	-72.57	442.51	12.59	-59.98
CC1CC[NH+](CC2CCCN(C(=O)CN3C=C(C(=O)[O-])C4=CC=CC=C43)C2)CC1	REAL300004284869	0	60	0.0	-88.93	448.91	13.85	-75.08
CC1CC[NH+](CC2CCCN(C(=O)C3CC4(CC4C(=O)[O-])C3)C2)CC1	REAL300004284870	0	57	0.0	-68.87	411.93	12.04	-56.83
CC1CC[NH+](CC2CCCN(C(=O)[C@H]3C[C@@H](C(=O)[O-])C3)C2)CC1	REAL300004284871	0	53	0.0	-77.29	381.95	10.72	-66.57
CC(C)[C@@]1(C(=O)[O-])C[C@@H]1C(=O)N1CCCC(C[NH+]2CCC(C)CC2)C1	REAL300004284872	0	59	0.0	-81.51	420.25	12.81	-68.70
CC1=CC=C(C(=O)[O-])C=C1C(=O)N1CCCC(C[NH+]2CCC(C)CC2)C1	REAL300004284873	0	56	0.0	-71.92	409.04	11.98	-59.94
CC1CC[NH+](CC2CCCN(C(=O)C3CC(C)(C(=O)[O-])C3)C2)CC1	REAL300004284874	0	56	0.0	-70.07	398.64	11.09	-58.98
CC1CC[NH+](CC2CCCN(C(=O)C3=C(C(=O)[O-])SC=C3)C2)CC1	REAL300004284875	0	50	0.0	-70.39	378.92	11.30	-59.09
CC1CC[NH+](CC2CCCN(C(=O)C3=CC(C(=O)[O-])=NN3)C2)CC1	REAL300004284876	0	50	0.0	-77.83	371.16	8.18	-69.65
CC1=C(C(=O)[O-])C=NC=C1C(=O)N1CCCC(C[NH+]2CCC(C)CC2)C1	REAL300004284877	0	55	0.0	-69.98	400.03	10.04	-59.94
CCCC(C(=O)[O-])C(=O)N1CCCC(C[NH+]2CCC(C)CC2)C1	REAL300004284878	0	55	0.0	-62.30	392.92	10.76	-51.54
CC1=CC(C(=O)[O-])=CC=C1C(=O)N1CCCC(C[NH+]2CCC(C)CC2)C1	REAL300004284879	0	56	0.0	-74.41	408.84	12.04	-62.37
CC1CC[NH+](CC2CCCN(C(=O)C3=CC=C(C(=O)[O-])C=C3Cl)C2)CC1	REAL300004284880	0	53	0.0	-71.02	406.16	11.89	-59.13
CC1CC[NH+](CC2CCCN(C(=O)C3CC4(CC(C(=O)[O-])C4)C3)C2)CC1	REAL300004284881	0	60	0.0	-76.22	430.38	12.52	-63.70
COC1=CC(C(=O)[O-])=NC(C(=O)N2CCCC(C[NH+]3CCC(C)CC3)C2)=C1	REAL300004284882	0	56	0.0	-64.45	415.61	9.77	-54.68
CC1CC[NH+](CC2CCCN(C(=O)C3=CC=C(C(=O)[O-])N3C)C2)CC1	REAL300004284883	0	54	0.0	-73.02	390.34	10.58	-62.44
CC1CC[NH+](CC2CCCN(C(=O)C3(C(=O)[O-])CC=CC3)C2)CC1	REAL300004284884	0	54	0.0	-63.79	378.48	10.64	-53.15
CC1CC[NH+](CC2CCCN(C(=O)C3=CC=C(CCC(=O)[O-])C=C3)C2)CC1	REAL300004284885	0	59	0.0	-71.60	434.93	13.01	-58.59
CC1=NNC(C(=O)N2CCCC(C[NH+]3CCC(C)CC3)C2)=C1C(=O)[O-]	REAL300004284886	0	53	0.0	-77.46	383.38	9.57	-67.89
CC1=C(C(=O)[O-])C(C(=O)N2CCCC(C[NH+]3CCC(C)CC3)C2)=NN1	REAL300004284886	1	53	0.0	-73.73	385.64	9.91	-63.82
CC1CC[NH+](CC2CCCN(C(=O)CC3(CC(=O)[O-])CC3)C2)CC1	REAL300004284887	0	56	0.0	-64.90	400.70	11.45	-53.45
CC1CC[NH+](CC2CCCN(C(=O)C3CC4(C3)C(C(=O)[O-])C4(F)F)C2)CC1	REAL300004284888	0	57	0.0	-66.63	423.65	12.18	-54.45
CC1CC[NH+](CC2CCCN(C(=O)C3=CSC(C(=O)[O-])=N3)C2)CC1	REAL300004284889	0	49	0.0	-61.78	377.47	9.36	-52.42
COC(C(=O)[O-])C(=O)N1CCCC(C[NH+]2CCC(C)CC2)C1	REAL300004284890	0	50	0.0	-61.67	363.52	9.08	-52.59
CC1CC[NH+](CC2CCCN(C(=O)[C@@]3(C)C[C@H]3C(=O)[O-])C2)CC1	REAL300004284891	0	53	0.0	-69.49	383.01	10.51	-58.98
CC1=C(C(=O)N2CCCC(C[NH+]3CCC(C)CC3)C2)C=C(C(=O)[O-])S1	REAL300004284892	0	53	0.0	-69.26	397.79	11.19	-58.07
CC1=C(C(=O)[O-])C=CC(F)=C1C(=O)N1CCCC(C[NH+]2CCC(C)CC2)C1	REAL300004284893	0	56	0.0	-67.46	419.12	12.12	-55.34
CC1CC[NH+](CC2CCCN(C(=O)CCC3=CC=CN=C3C(=O)[O-])C2)CC1	REAL300004284894	0	58	0.0	-73.01	424.52	11.22	-61.79
CC1CC[NH+](CC2CCCN(C(=O)C34CC(C(=O)[O-])(C3)CO4)C2)CC1	REAL300004284895	0	55	0.0	-67.96	398.90	9.50	-58.46
CC1CC[NH+](CC2CCCN(C(=O)/C=C/C3=CC=C(C(=O)[O-])C=C3)C2)CC1	REAL300004284896	0	57	0.0	-76.04	424.30	12.92	-63.12
CC1CC1(C(=O)[O-])C(=O)N1CCCC(C[NH+]2CCC(C)CC2)C1	REAL300004284897	0	53	0.0	-59.06	376.19	10.45	-48.61
CC1CC[NH+](CC2CCCN(C(=O)C3(C(=O)[O-])CC4(CCC4)C3)C2)CC1	REAL300004284898	0	60	0.0	-63.56	415.91	12.00	-51.56
CC1CC[NH+](CC2CCCN(C(=O)C3=C(C(=O)[O-])C=NN3C)C2)CC1	REAL300004284899	0	53	0.0	-75.53	397.50	9.07	-66.46
CC1CC[NH+](CC2CCCN(C(=O)C3=CC4=C(N3)C(C(=O)[O-])=CS4)C2)CC1	REAL300004284900	0	54	0.0	-68.90	412.99	10.95	-57.95
CC1CC[NH+](CC2CCCN(C(=O)C3=CC4=C(C=C(C(=O)[O-])S4)N3)C2)CC1	REAL300004284901	0	54	0.0	-75.40	413.21	11.07	-64.33
CC1CC[NH+](CC2CCCN(C(=O)C3=CC4=C(N3)C(C(=O)[O-])=CO4)C2)CC1	REAL300004284902	0	54	0.0	-71.21	403.54	10.11	-61.10
CC1=C(C(=O)[O-])C=CC=C1C(=O)N1CCCC(C[NH+]2CCC(C)CC2)C1	REAL300004284903	0	56	0.0	-75.36	403.58	11.93	-63.43
CC1CC[NH+](CC2CCCN(C(=O)C=CC3=CC=C(C(=O)[O-])N=C3)C2)CC1	REAL300004284904	0	56	0.0	-77.74	420.07	11.15	-66.59
C=C1CCC1(C(=O)[O-])C(=O)N1CCCC(C[NH+]2CCC(C)CC2)C1	REAL300004284905	0	54	0.0	-66.54	377.95	10.42	-56.12
CC1CC[NH+](CC2CCCN(C(=O)C3=CC(C(=O)[O-])=CS3)C2)CC1	REAL300004284906	0	50	0.0	-75.87	382.13	10.42	-65.45
CC1CC[NH+](CC2CCCN(C(=O)[C@@H]3[C@H]4CC[C@H](O4)[C@@H]3C(=O)[O-])C2)CC1	REAL300004284907	0	58	0.0	-61.16	406.65	10.09	-51.07
CC1CC[NH+](CC2CCCN(C(=O)C3=CC=CC4=C(C(=O)[O-])C=CC=C34)C2)CC1	REAL300004284908	0	59	0.0	-77.71	429.82	13.46	-64.25
CC(C)[C@]1(C(=O)N2CCCC(C[NH+]3CCC(C)CC3)C2)C[C@H]1C(=O)[O-]	REAL300004284909	0	59	0.0	-63.65	412.04	11.30	-52.35
CC1=CC(C(=O)[O-])=CC=C1CC(=O)N1CCCC(C[NH+]2CCC(C)CC2)C1	REAL300004284910	0	59	0.0	-81.27	432.26	12.91	-68.36
CC1CC[NH+](CC2CCCN(C(=O)CC3=CC(C(=O)[O-])=CS3)C2)CC1	REAL300004284911	0	53	0.0	-76.41	407.10	11.57	-64.84
CC1CC[NH+](CC2CCCN(C(=O)CC3=CC=C(C(=O)[O-])C(F)=C3)C2)CC1	REAL300004284912	0	56	0.0	-82.64	420.06	12.45	-70.19
CC1CC[NH+](CC2CCCN(C(=O)[C@H]3[C@@H](C(=O)[O-])C3(C)C)C2)CC1	REAL300004284913	0	56	0.0	-72.19	396.49	11.26	-60.93
CC1CC[NH+](CC2CCCN(C(=O)C34CCC(C(=O)[O-])(CC3)CC4)C2)CC1	REAL300004284914	0	63	0.0	-76.47	420.65	11.87	-64.60
CN(C)C1=CC=C(CNC(=O)C[N@@H+]2CCCC(C(=O)[O-])C2)C=C1F	REAL300004284991	0	48	0.0	-48.76	371.40	6.95	-41.81
CN(C)C1=CC=C(CNC(=O)C[N@H+]2CCCC(C(=O)[O-])C2)C=C1F	REAL300004284991	1	48	0.0	-51.26	377.62	6.97	-44.29
O=C([O-])C1=CC=C(C(=O)N2CCC(CC[NH+]3CCOCC3)CC2)C=C1	REAL300004285039	0	51	0.0	-77.30	383.10	9.00	-68.30
O=C([O-])COC1=CC=CC(C(=O)N2CCC(CC[NH+]3CCOCC3)CC2)=C1	REAL300004285040	0	55	0.0	-72.22	413.60	9.26	-62.96
O=C([O-])C1=CC=CC(C(=O)N2CCC(CC[NH+]3CCOCC3)CC2)=C1	REAL300004285041	0	51	0.0	-88.32	381.31	8.94	-79.38
O=C([O-])C1=CC=C(C(=O)N2CCC(CC[NH+]3CCOCC3)CC2)S1	REAL300004285042	0	48	0.0	-74.34	374.05	8.13	-66.21
O=C([O-])C1=CC=CC(C(=O)N2CCC(CC[NH+]3CCOCC3)CC2)=N1	REAL300004285043	0	50	0.0	-66.64	378.29	8.02	-58.62
O=C([O-])C1=CC=C(CCC(=O)N2CCC(CC[NH+]3CCOCC3)CC2)C=C1	REAL300004285044	0	57	0.0	-83.06	428.73	10.82	-72.24
O=C([O-])C1=CC(C(=O)N2CCC(CC[NH+]3CCOCC3)CC2)=CC=N1	REAL300004285045	0	50	0.0	-89.59	378.23	7.23	-82.36
O=C([O-])C1=CC=C(C=CC(=O)N2CCC(CC[NH+]3CCOCC3)CC2)C=C1	REAL300004285046	0	55	0.0	-83.21	416.06	10.51	-72.70
O=C([O-])C1=CC(C(=O)N2CCC(CC[NH+]3CCOCC3)CC2)=CC([N+](=O)[O-])=C1	REAL300004285047	0	53	0.0	-68.30	409.48	9.61	-58.69
O=C([O-])C1=CC(C(=O)N2CCC(CC[NH+]3CCOCC3)CC2)=CC([N+](=O)[O-])=C1	REAL300004285048	0	53	0.0	-68.30	409.48	9.61	-58.69
O=C([O-])C1=CC=C(C(=O)N2CCC(CC[NH+]3CCOCC3)CC2)O1	REAL300004285049	0	48	0.0	-66.03	365.78	7.58	-58.45
O=C([O-])C1=CC=CC=C1CCC(=O)N1CCC(CC[NH+]2CCOCC2)CC1	REAL300004285050	0	57	0.0	-78.19	420.09	10.58	-67.61
O=C([O-])C1=CC=CC(CC(=O)N2CCC(CC[NH+]3CCOCC3)CC2)=C1	REAL300004285051	0	54	0.0	-89.06	407.23	9.99	-79.07
O=C([O-])C1(C(=O)N2CCC(CC[NH+]3CCOCC3)CC2)CC1	REAL300004285052	0	48	0.0	-77.06	356.90	7.51	-69.55
O=C([O-])C1(C(=O)N2CCC(CC[NH+]3CCOCC3)CC2)CC1	REAL300004285053	0	48	0.0	-77.06	356.90	7.51	-69.55
O=C([O-])C1CCCC(C(=O)N2CCC(CC[NH+]3CCOCC3)CC2)C1	REAL300004285054	0	57	0.0	-86.11	406.94	9.38	-76.73
O=C([O-])C1=CC=C(C(=O)N2CCC(CC[NH+]3CCOCC3)CC2)C=N1	REAL300004285055	0	50	0.0	-77.88	378.78	7.12	-70.76
O=C([O-])C1=CC=C(C(=O)N2CCC(CC[NH+]3CCOCC3)CC2)N=C1	REAL300004285056	0	50	0.0	-69.57	377.11	8.07	-61.50
CC(C)(CC(=O)[O-])CC(=O)N1CCC(CC[NH+]2CCOCC2)CC1	REAL300004285057	0	56	0.0	-80.32	391.75	8.79	-71.53
O=C([O-])C1=CC=C(C(=O)N2CCC(CC[NH+]3CCOCC3)CC2)C(F)=C1	REAL300004285058	0	51	0.0	-78.07	388.42	9.05	-69.02
O=C([O-])C1=CN=C(C(=O)N2CCC(CC[NH+]3CCOCC3)CC2)C=N1	REAL300004285059	0	49	0.0	-72.25	372.67	6.22	-66.03
O=C([O-])[C@H]1CC[C@H](C(=O)N2CCC(CC[NH+]3CCOCC3)CC2)CC1	REAL300004285060	0	57	0.0	-79.29	408.89	9.44	-69.85
O=C([O-])C1CCC(C(=O)N2CCC(CC[NH+]3CCOCC3)CC2)CC1	REAL300004285061	0	57	0.0	-78.84	407.39	9.35	-69.49
O=C([O-])C1=CC=C(CC(=O)N2CCC(CC[NH+]3CCOCC3)CC2)C=C1	REAL300004285062	0	54	0.0	-92.29	407.29	10.01	-82.28
O=C([O-])C1=CN(CC(=O)N2CCC(CC[NH+]3CCOCC3)CC2)N=N1	REAL300004285063	0	50	0.0	-94.75	384.44	5.96	-88.79
CC1=NC(C(=O)N2CCC(CC[NH+]3CCOCC3)CC2)=CC=C1C(=O)[O-]	REAL300004285064	0	53	0.0	-70.21	394.35	8.51	-61.70
O=C([O-])C1=CC=C(C(=O)N2CCC(CC[NH+]3CCOCC3)CC2)C=C1	REAL300004285065	0	51	0.0	-77.30	383.10	9.00	-68.30
O=C([O-])[C@@H]1CC[C@H](C(=O)N2CCC(CC[NH+]3CCOCC3)CC2)C1	REAL300004285066	0	54	0.0	-89.35	385.80	8.66	-80.69
O=C([O-])CC1=CC=CC(C(=O)N2CCC(CC[NH+]3CCOCC3)CC2)=C1	REAL300004285067	0	54	0.0	-85.36	403.49	9.71	-75.65
O=C([O-])CC1=C(C(=O)N2CCC(CC[NH+]3CCOCC3)CC2)C=CO1	REAL300004285068	0	51	0.0	-80.12	383.68	8.02	-72.10
CC1=COC(CC(=O)[O-])=C1C(=O)N1CCC(CC[NH+]2CCOCC2)CC1	REAL300004285069	0	54	0.0	-73.11	408.28	8.68	-64.43
O=C([O-])C1=CC=NC(C(=O)N2CCC(CC[NH+]3CCOCC3)CC2)=C1	REAL300004285070	0	50	0.0	-80.39	377.31	8.07	-72.32
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CC(C)[C@]1(C(=O)N2CCC(CC[NH+]3CCOCC3)CC2)C[C@H]1C(=O)[O-]	REAL300004285162	0	57	0.0	-71.80	405.36	8.91	-62.89
CC1=CC(C(=O)[O-])=CC=C1CC(=O)N1CCC(CC[NH+]2CCOCC2)CC1	REAL300004285163	0	57	0.0	-93.50	423.93	10.48	-83.02
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C[NH+](C)CCN(CC1=CC=CC(Cl)=C1)C(=O)C1=CC=CC(C(=O)[O-])=N1	REAL300004285172	0	45	0.0	-36.47	376.47	11.12	-25.35
C[NH+](C)CCN(CC1=CC=CC(Cl)=C1)C(=O)CCC1=CC=C(C(=O)[O-])C=C1	REAL300004285173	0	52	0.0	-81.66	432.87	13.52	-68.14
C[NH+](C)CCN(CC1=CC=CC(Cl)=C1)C(=O)C1=CC=NC(C(=O)[O-])=C1	REAL300004285174	0	45	0.0	-96.46	375.33	9.70	-86.76
C[NH+](C)CCN(CC1=CC=CC(Cl)=C1)C(=O)C=CC1=CC=C(C(=O)[O-])C=C1	REAL300004285175	0	50	0.0	-83.99	422.33	13.27	-70.72
C[NH+](C)CCN(CC1=CC=CC(Cl)=C1)C(=O)C1=CC=C(C(=O)[O-])O1	REAL300004285176	0	43	0.0	-45.92	368.59	10.48	-35.44
C[NH+](C)CCN(CC1=CC=CC(Cl)=C1)C(=O)CCC1=CC=CC=C1C(=O)[O-]	REAL300004285177	0	52	0.0	-63.45	424.32	13.24	-50.21
C[NH+](C)CCN(CC1=CC=CC(Cl)=C1)C(=O)CC1=CC=CC(C(=O)[O-])=C1	REAL300004285178	0	49	0.0	-87.97	411.52	12.69	-75.28
C[NH+](C)CCN(CC1=CC=CC(Cl)=C1)C(=O)C1CCCC(C(=O)[O-])C1	REAL300004285179	0	52	0.0	-102.27	402.31	11.88	-90.39
C[NH+](C)CCN(CC1=CC=CC(Cl)=C1)C(=O)C1=CC=C(C(=O)[O-])N=C1	REAL300004285180	0	45	0.0	-76.16	371.35	9.47	-66.69
C[NH+](C)CCN(CC1=CC=CC(Cl)=C1)C(=O)C1=CC=C(C(=O)[O-])C=N1	REAL300004285181	0	45	0.0	-60.06	380.21	11.19	-48.87
C[NH+](C)CCN(CC1=CC=CC(Cl)=C1)C(=O)CC(C)(C)CC(=O)[O-]	REAL300004285182	0	51	0.0	-77.75	390.15	11.25	-66.50
C[NH+](C)CCN(CC1=CC=CC(Cl)=C1)C(=O)C1=CC=C(C(=O)[O-])C=C1F	REAL300004285183	0	46	0.0	-79.14	384.27	11.46	-67.68
C[NH+](C)CCN(CC1=CC=CC(Cl)=C1)C(=O)C1=CN=C(C(=O)[O-])C=N1	REAL300004285184	0	44	0.0	-62.62	371.39	9.17	-53.45
C[NH+](C)CCN(CC1=CC=CC(Cl)=C1)C(=O)[C@H]1CC[C@H](C(=O)[O-])CC1	REAL300004285185	0	52	0.0	-75.69	408.42	11.98	-63.71
C[NH+](C)CCN(CC1=CC=CC(Cl)=C1)C(=O)C1CCC(C(=O)[O-])CC1	REAL300004285186	0	52	0.0	-77.08	409.36	11.95	-65.13
C[NH+](C)CCN(CC1=CC=CC(Cl)=C1)C(=O)CC1=CC=C(C(=O)[O-])C=C1	REAL300004285187	0	49	0.0	-96.47	411.47	12.71	-83.76
C[NH+](C)CCN(CC1=CC=CC(Cl)=C1)C(=O)CN1C=C(C(=O)[O-])N=N1	REAL300004285188	0	45	0.0	-97.93	388.67	8.64	-89.29
CC1=NC(C(=O)N(CC[NH+](C)C)CC2=CC=CC(Cl)=C2)=CC=C1C(=O)[O-]	REAL300004285189	0	48	0.0	-61.14	389.83	11.80	-49.34
C[NH+](C)CCN(CC1=CC=CC(Cl)=C1)C(=O)C1=CC=C(C(=O)[O-])C=C1	REAL300004285190	0	46	0.0	-76.99	379.14	11.42	-65.57
C[NH+](C)CCN(CC1=CC=CC(Cl)=C1)C(=O)[C@H]1CC[C@@H](C(=O)[O-])C1	REAL300004285191	0	49	0.0	-89.64	394.15	11.52	-78.12
C[NH+](C)CCN(CC1=CC=CC(Cl)=C1)C(=O)C1=CC=CC(CC(=O)[O-])=C1	REAL300004285192	0	49	0.0	-76.53	397.71	12.00	-64.53
C[NH+](C)CCN(CC1=CC=CC(Cl)=C1)C(=O)C1=C(CC(=O)[O-])OC=C1	REAL300004285193	0	46	0.0	-87.24	380.42	10.43	-76.81
CC1=COC(CC(=O)[O-])=C1C(=O)N(CC[NH+](C)C)CC1=CC=CC(Cl)=C1	REAL300004285194	0	49	0.0	-83.57	411.97	11.37	-72.20
C[NH+](C)CCN(CC1=CC=CC(Cl)=C1)C(=O)C1=CC(C(=O)[O-])=CC=N1	REAL300004285195	0	45	0.0	-79.34	380.40	11.21	-68.13
C[NH+](C)CCN(CC1=CC=CC(Cl)=C1)C(=O)CC1CCC(C(=O)[O-])CC1	REAL300004285196	0	55	0.0	-90.45	431.61	12.96	-77.49
C[NH+](C)CCN(CC1=CC=CC(Cl)=C1)C(=O)CC(C)(C)CC(=O)[O-]	REAL300004285197	0	51	0.0	-77.75	390.15	11.25	-66.50
C[NH+](C)CCN(CC1=CC=CC(Cl)=C1)C(=O)CCCC(=O)[O-]	REAL300004285198	0	45	0.0	-81.75	367.80	10.42	-71.33
CC(CC(=O)[O-])CC(=O)N(CC[NH+](C)C)CC1=CC=CC(Cl)=C1	REAL300004285199	0	48	0.0	-80.28	380.42	10.88	-69.40
C[NH+](C)CCN(CC1=CC=CC(Cl)=C1)C(=O)C1=NOC(C(=O)[O-])=C1	REAL300004285200	0	42	0.0	-58.17	359.85	9.81	-48.36
CC1=C(C(=O)N(CC[NH+](C)C)CC2=CC=CC(Cl)=C2)C=C(C(=O)[O-])O1	REAL300004285201	0	46	0.0	-53.90	367.09	10.20	-43.70
CC1=C(C(=O)[O-])OC(C(=O)N(CC[NH+](C)C)CC2=CC=CC(Cl)=C2)=C1	REAL300004285202	0	46	0.0	-46.52	378.55	10.77	-35.75
C[NH+](C)CCN(CC1=CC=CC(Cl)=C1)C(=O)CN1C=C(C(=O)[O-])C=N1	REAL300004285203	0	46	0.0	-99.73	387.84	9.89	-89.84
C[NH+](C)CCN(CC1=CC=CC(Cl)=C1)C(=O)C1=CC=C(C=CC(=O)[O-])O1	REAL300004285204	0	47	0.0	-53.39	397.14	11.79	-41.60
C[NH+](C)CCN(CC1=CC=CC(Cl)=C1)C(=O)C1=CC=C(OCC(=O)[O-])C=C1	REAL300004285205	0	50	0.0	-80.01	412.82	11.87	-68.14
C[NH+](C)CCN(CC1=CC=CC(Cl)=C1)C(=O)CCSCC(=O)[O-]	REAL300004285206	0	46	0.0	-73.06	390.83	10.99	-62.07
C[NH+](C)CCN(CC1=CC=CC(Cl)=C1)C(=O)C1=CC=C(C(=O)[O-])C=N1	REAL300004285207	0	45	0.0	-60.06	380.21	11.19	-48.87
C[NH+](C)CCN(CC1=CC=CC(Cl)=C1)C(=O)COCC(=O)[O-]	REAL300004285208	0	43	0.0	-83.89	359.93	9.66	-74.23
CN1N=C(C(=O)[O-])C=C1C(=O)N(CC[NH+](C)C)CC1=CC=CC(Cl)=C1	REAL300004285209	0	46	0.0	-82.49	381.72	8.67	-73.82
C[C@@H]1C[C@H](C(=O)N(CC[NH+](C)C)CC2=CC=CC(Cl)=C2)O[C@H]1C(=O)[O-]	REAL300004285210	0	50	0.0	-87.62	406.57	11.43	-76.19
C[NH+](C)CCN(CC1=CC=CC(Cl)=C1)C(=O)C1=CC=C(CC(=O)[O-])C=C1	REAL300004285211	0	49	0.0	-80.78	399.21	12.14	-68.64
C[NH+](C)CCN(CC1=CC=CC(Cl)=C1)C(=O)C1=CC=C(C=CC(=O)[O-])C=C1	REAL300004285212	0	50	0.0	-86.90	413.94	12.86	-74.04
C[NH+](C)CCN(CC1=CC=CC(Cl)=C1)C(=O)C=CC1=CC(C(=O)[O-])=CO1	REAL300004285213	0	47	0.0	-79.91	406.84	11.52	-68.39
C[NH+](C)CCN(CC1=CC=CC(Cl)=C1)C(=O)COCC1=C(C(=O)[O-])N=CO1	REAL300004285214	0	49	0.0	-86.44	419.57	7.78	-78.66
C[NH+](C)CCN(CC1=CC=CC(Cl)=C1)C(=O)C=CC1=CC=C(C(=O)[O-])O1	REAL300004285215	0	47	0.0	-64.95	408.42	11.86	-53.09
C[NH+](C)CCN(CC1=CC=CC(Cl)=C1)C(=O)[C@H]1CC[C@@H](C(=O)[O-])C1	REAL300004285216	0	49	0.0	-89.64	394.15	11.52	-78.12
CC1=CC=C(C(=O)N(CC[NH+](C)C)CC2=CC=CC(Cl)=C2)C=C1C(=O)[O-]	REAL300004285217	0	49	0.0	-95.93	393.33	11.86	-84.07
C[NH+](C)CCN(CC1=CC=CC(Cl)=C1)C(=O)C1=CN=CC(C(=O)[O-])=C1	REAL300004285218	0	45	0.0	-48.66	379.11	9.79	-38.87
CC1=NC=C(C(=O)[O-])C=C1C(=O)N(CC[NH+](C)C)CC1=CC=CC(Cl)=C1	REAL300004285219	0	48	0.0	-60.34	402.22	10.60	-49.74
C[NH+](C)CCN(CC1=CC=CC(Cl)=C1)C(=O)CN1C=CC(C(=O)[O-])=N1	REAL300004285220	0	46	0.0	-109.31	392.88	10.17	-99.14
C[NH+](C)CCN(CC1=CC=CC(Cl)=C1)C(=O)CCCN1C=CC(C(=O)[O-])=N1	REAL300004285221	0	52	0.0	-107.89	436.49	11.56	-96.33
C[NH+](C)CCN(CC1=CC=CC(Cl)=C1)C(=O)[C@H]1CC[C@H]1C(=O)[O-]	REAL300004285222	0	46	0.0	-71.85	372.88	10.78	-61.07
C[NH+](C)CCN(CC1=CC=CC(Cl)=C1)C(=O)[C@H]1CC[C@@H](CCC(=O)[O-])O1	REAL300004285223	0	53	0.0	-77.49	420.55	11.51	-65.98
C[NH+](C)CCN(CC1=CC=CC(Cl)=C1)C(=O)CC[C@@H]1C[C@H](C(=O)[O-])CO1	REAL300004285224	0	53	0.0	-86.30	429.56	10.81	-75.49
C[NH+](C)CCN(CC1=CC=CC(Cl)=C1)C(=O)[C@H]1CC[C@H]1C(=O)[O-]	REAL300004285225	0	46	0.0	-71.85	372.88	10.78	-61.07
C[NH+](C)CCN(CC1=CC=CC(Cl)=C1)C(=O)[C@H]1C[C@H]1C(=O)[O-]	REAL300004285226	0	43	0.0	-76.44	360.59	10.94	-65.50
CC1=C(C(=O)N(CC[NH+](C)C)CC2=CC=CC(Cl)=C2)OC(C(=O)[O-])=C1	REAL300004285227	0	46	0.0	-50.47	386.34	11.16	-39.31
C[NH+](C)CCN(CC1=CC=CC(Cl)=C1)C(=O)[C@@H]1C2C=CC(CC2)[C@@H]1C(=O)[O-]	REAL300004285228	0	54	0.0	-78.18	416.73	13.26	-64.92
CCC(C(=O)[O-])C(=O)N(CC[NH+](C)C)CC1=CC=CC(Cl)=C1	REAL300004285229	0	45	0.0	-69.67	365.68	10.78	-58.89
CC(C)C(C(=O)[O-])C(=O)N(CC[NH+](C)C)CC1=CC=CC(Cl)=C1	REAL300004285230	0	48	0.0	-69.88	380.89	10.42	-59.46
C[NH+](C)CCN(CC1=CC=CC(Cl)=C1)C(=O)[C@H]1CCCC[C@H]1C(=O)[O-]	REAL300004285231	0	52	0.0	-70.27	397.46	12.45	-57.82
C[NH+](C)CCN(CC1=CC=CC(Cl)=C1)C(=O)[C@@H]1C[C@H]1C(=O)[O-]	REAL300004285233	0	43	0.0	-68.71	358.51	10.36	-58.35
C[NH+](C)CCN(CC1=CC=CC(Cl)=C1)C(=O)C1CC2(CC2C(=O)[O-])C1	REAL300004285234	0	50	0.0	-86.10	397.63	11.96	-74.14
C[NH+](C)CCN(CC1=CC=CC(Cl)=C1)C(=O)[C@H]1C[C@@H](C(=O)[O-])C1	REAL300004285235	0	46	0.0	-87.24	374.00	10.82	-76.42
CC(C)[C@@]1(C(=O)[O-])C[C@@H]1C(=O)N(CC[NH+](C)C)CC1=CC=CC(Cl)=C1	REAL300004285236	0	52	0.0	-96.17	414.56	12.94	-83.23
CC1=CC=C(C(=O)[O-])C=C1C(=O)N(CC[NH+](C)C)CC1=CC=CC(Cl)=C1	REAL300004285237	0	49	0.0	-63.24	406.78	12.39	-50.85
C[NH+](C)CCN(CC1=CC=CC(Cl)=C1)C(=O)C1CC(C)(C(=O)[O-])C1	REAL300004285238	0	49	0.0	-63.21	391.50	11.25	-51.96
C[NH+](C)CCN(CC1=CC=CC(Cl)=C1)C(=O)C1=CC(C(=O)[O-])=NN1	REAL300004285239	0	43	0.0	-81.95	360.51	8.72	-73.23
CC1=C(C(=O)[O-])C=NC=C1C(=O)N(CC[NH+](C)C)CC1=CC=CC(Cl)=C1	REAL300004285240	0	48	0.0	-68.17	392.26	10.17	-58.00
CCCC(C(=O)[O-])C(=O)N(CC[NH+](C)C)CC1=CC=CC(Cl)=C1	REAL300004285241	0	48	0.0	-61.34	385.01	10.77	-50.57
CC1=CC(C(=O)[O-])=CC=C1C(=O)N(CC[NH+](C)C)CC1=CC=CC(Cl)=C1	REAL300004285242	0	49	0.0	-70.82	407.17	12.44	-58.38
C[NH+](C)CCN(CC1=CC=CC(Cl)=C1)C(=O)C1=CC=C(C(=O)[O-])C=C1Cl	REAL300004285243	0	46	0.0	-77.14	392.59	11.88	-65.26
C[NH+](C)CCN(CC1=CC=CC(Cl)=C1)C(=O)C1CC2(CC(C(=O)[O-])C2)C1	REAL300004285244	0	53	0.0	-81.52	420.35	12.57	-68.95
COC1=CC(C(=O)[O-])=NC(C(=O)N(CC[NH+](C)C)CC2=CC=CC(Cl)=C2)=C1	REAL300004285245	0	49	0.0	-61.18	405.46	10.45	-50.73
CN1C(C(=O)[O-])=CC=C1C(=O)N(CC[NH+](C)C)CC1=CC=CC(Cl)=C1	REAL300004285246	0	47	0.0	-67.62	381.92	10.31	-57.31
C[NH+](C)CCN(CC1=CC=CC(Cl)=C1)C(=O)C1=CC=C(CCC(=O)[O-])C=C1	REAL300004285247	0	52	0.0	-86.29	423.47	13.11	-73.18
C[NH+](C)CCN(CC1=CC=CC(Cl)=C1)C(=O)CC1(CC(=O)[O-])CC1	REAL300004285248	0	49	0.0	-66.38	392.27	11.55	-54.83
C[NH+](C)CCN(CC1=CC=CC(Cl)=C1)C(=O)C1=CSC(C(=O)[O-])=N1	REAL300004285249	0	42	0.0	-61.07	367.64	9.92	-51.15
COC(C(=O)[O-])C(=O)N(CC[NH+](C)C)CC1=CC=CC(Cl)=C1	REAL300004285250	0	43	0.0	-59.78	352.34	9.11	-50.67
C[NH+](C)CCN(CC1=CC=CC(Cl)=C1)C(=O)[C@@]1(C)C[C@H]1C(=O)[O-]	REAL300004285251	0	46	0.0	-67.29	362.53	10.12	-57.17
CC1=C(C(=O)N(CC[NH+](C)C)CC2=CC=CC(Cl)=C2)C=C(C(=O)[O-])S1	REAL300004285252	0	46	0.0	-57.81	394.91	11.42	-46.39
C[NH+](C)CCN(CC1=CC=CC(Cl)=C1)C(=O)CCC1=CC=CN=C1C(=O)[O-]	REAL300004285253	0	51	0.0	-67.45	419.93	11.49	-55.96
CC(C(=O)[O-])C(=O)N(CC[NH+](C)C)CC1=CC=CC(Cl)=C1	REAL300004285254	0	42	0.0	-59.09	341.75	9.25	-49.84
C[NH+](C)CCN(CC1=CC=CC(Cl)=C1)C(=O)/C=C/C1=CC=C(C(=O)[O-])C=C1	REAL300004285255	0	50	0.0	-84.21	422.34	13.27	-70.94
C[NH+](C)CCN(CC1=CC=CC(Cl)=C1)C(=O)C1=CC2=C(N1)C(C(=O)[O-])=CO2	REAL300004285256	0	47	0.0	-52.89	395.10	10.76	-42.13
CC1=C(C(=O)[O-])C=CC=C1C(=O)N(CC[NH+](C)C)CC1=CC=CC(Cl)=C1	REAL300004285257	0	49	0.0	-74.24	399.90	12.25	-61.99
C[NH+](C)CCN(CC1=CC=CC(Cl)=C1)C(=O)C=CC1=CC=C(C(=O)[O-])N=C1	REAL300004285258	0	49	0.0	-83.13	418.10	11.50	-71.63
C[NH+](C)CCN(CC1=CC=CC(Cl)=C1)C(=O)C1=CC(C(=O)[O-])=CS1	REAL300004285259	0	43	0.0	-89.62	370.38	10.36	-79.26
C[NH+](C)CCN(CC1=CC=CC(Cl)=C1)C(=O)[C@@H]1[C@H]2CC[C@H](O2)[C@@H]1C(=O)[O-]	REAL300004285260	0	51	0.0	-73.39	399.71	10.66	-62.73
CC(C)[C@]1(C(=O)N(CC[NH+](C)C)CC2=CC=CC(Cl)=C2)C[C@H]1C(=O)[O-]	REAL300004285261	0	52	0.0	-57.83	403.28	11.55	-46.28
CC1=CC(C(=O)[O-])=CC=C1CC(=O)N(CC[NH+](C)C)CC1=CC=CC(Cl)=C1	REAL300004285262	0	52	0.0	-98.78	428.18	13.19	-85.59
C[NH+](C)CCN(CC1=CC=CC(Cl)=C1)C(=O)CC1=CC(C(=O)[O-])=CS1	REAL300004285263	0	46	0.0	-88.96	403.01	11.83	-77.13
C[NH+](C)CCN(CC1=CC=CC(Cl)=C1)C(=O)CC1=CC=C(C(=O)[O-])C(F)=C1	REAL300004285264	0	49	0.0	-99.30	416.02	12.74	-86.56
C[NH+](C)CCN(CC1=CC=CC(Cl)=C1)C(=O)[C@H]1[C@@H](C(=O)[O-])C1(C)C	REAL300004285265	0	49	0.0	-82.84	388.01	11.33	-71.51
C[NH+](C)CCN(CC1=CC=C(F)C=C1F)C(=O)C1=CC=C(C(=O)[O-])C=C1	REAL300004285266	0	46	0.0	-72.06	372.29	11.02	-61.04
C[NH+](C)CCN(CC1=CC=C(F)C=C1F)C(=O)C1=CC=CC(OCC(=O)[O-])=C1	REAL300004285267	0	50	0.0	-71.70	412.23	11.56	-60.14
C[NH+](C)CCN(CC1=CC=C(F)C=C1F)C(=O)C1=CC=CC(C(=O)[O-])=C1	REAL300004285268	0	46	0.0	-71.55	381.04	11.23	-60.32
C[NH+](C)CCN(CC1=CC=C(F)C=C1F)C(=O)C1=CC=C(C(=O)[O-])S1	REAL300004285269	0	43	0.0	-62.85	356.24	9.46	-53.39
C[NH+](C)CCN(CC1=CC=C(F)C=C1F)C(=O)C1=CC=CC(C(=O)[O-])=N1	REAL300004285270	0	45	0.0	-41.42	364.55	10.96	-30.46
C[NH+](C)CCN(CC1=CC=C(F)C=C1F)C(=O)CCC1=CC=C(C(=O)[O-])C=C1	REAL300004285271	0	52	0.0	-78.05	423.93	12.97	-65.08
C[NH+](C)CCN(CC1=CC=C(F)C=C1F)C(=O)C1=CC=NC(C(=O)[O-])=C1	REAL300004285272	0	45	0.0	-90.21	365.82	9.13	-81.08
C[NH+](C)CCN(CC1=CC=C(F)C=C1F)C(=O)C=CC1=CC=C(C(=O)[O-])C=C1	REAL300004285273	0	50	0.0	-91.60	408.20	12.71	-78.89
C[NH+](C)CCN(CC1=CC=C(F)C=C1F)C(=O)C1=CC=C(C(=O)[O-])O1	REAL300004285274	0	43	0.0	-52.83	360.09	10.06	-42.77
C[NH+](C)CCN(CC1=CC=C(F)C=C1F)C(=O)CCC1=CC=CC=C1C(=O)[O-]	REAL300004285275	0	52	0.0	-86.28	414.07	12.84	-73.44
C[NH+](C)CCN(CC1=CC=C(F)C=C1F)C(=O)CC1=CC=CC(C(=O)[O-])=C1	REAL300004285276	0	49	0.0	-107.55	403.66	12.32	-95.23
C[NH+](C)CCN(CC1=CC=C(F)C=C1F)C(=O)C1CCCC(C(=O)[O-])C1	REAL300004285277	0	52	0.0	-105.30	392.58	11.48	-93.82
C[NH+](C)CCN(CC1=CC=C(F)C=C1F)C(=O)C1=CC=C(C(=O)[O-])N=C1	REAL300004285278	0	45	0.0	-67.62	377.19	9.53	-58.09
C[NH+](C)CCN(CC1=CC=C(F)C=C1F)C(=O)C1=CC=C(C(=O)[O-])C=N1	REAL300004285279	0	45	0.0	-56.95	361.19	10.44	-46.51
C[NH+](C)CCN(CC1=CC=C(F)C=C1F)C(=O)CC(C)(C)CC(=O)[O-]	REAL300004285280	0	51	0.0	-89.16	385.83	11.05	-78.11
C[NH+](C)CCN(CC1=CC=C(F)C=C1F)C(=O)C1=CC=C(C(=O)[O-])C=C1F	REAL300004285281	0	46	0.0	-63.77	386.75	11.27	-52.50
C[NH+](C)CCN(CC1=CC=C(F)C=C1F)C(=O)C1=CN=C(C(=O)[O-])C=N1	REAL300004285282	0	44	0.0	-72.20	353.86	8.73	-63.47
C[NH+](C)CCN(CC1=CC=C(F)C=C1F)C(=O)[C@H]1CC[C@H](C(=O)[O-])CC1	REAL300004285283	0	52	0.0	-71.56	398.46	11.35	-60.21
C[NH+](C)CCN(CC1=CC=C(F)C=C1F)C(=O)C1CCC(C(=O)[O-])CC1	REAL300004285284	0	52	0.0	-71.58	396.12	11.30	-60.28
C[NH+](C)CCN(CC1=CC=C(F)C=C1F)C(=O)CC1=CC=C(C(=O)[O-])C=C1	REAL300004285285	0	49	0.0	-106.11	401.33	12.30	-93.81
C[NH+](C)CCN(CC1=CC=C(F)C=C1F)C(=O)CN1C=C(C(=O)[O-])N=N1	REAL300004285286	0	45	0.0	-106.96	380.50	8.24	-98.72
CC1=NC(C(=O)N(CC[NH+](C)C)CC2=CC=C(F)C=C2F)=CC=C1C(=O)[O-]	REAL300004285287	0	48	0.0	-69.85	370.65	10.64	-59.21
C[NH+](C)CCN(CC1=CC=C(F)C=C1F)C(=O)C1=CC=C(C(=O)[O-])C=C1	REAL300004285288	0	46	0.0	-72.06	372.29	11.02	-61.04
C[NH+](C)CCN(CC1=CC=C(F)C=C1F)C(=O)[C@H]1CC[C@@H](C(=O)[O-])C1	REAL300004285289	0	49	0.0	-82.39	385.19	10.95	-71.44
C[NH+](C)CCN(CC1=CC=C(F)C=C1F)C(=O)C1=CC=CC(CC(=O)[O-])=C1	REAL300004285290	0	49	0.0	-57.63	403.34	12.05	-45.58
C[NH+](C)CCN(CC1=CC=C(F)C=C1F)C(=O)C1=C(CC(=O)[O-])OC=C1	REAL300004285291	0	46	0.0	-80.99	370.87	9.87	-71.12
CC1=COC(CC(=O)[O-])=C1C(=O)N(CC[NH+](C)C)CC1=CC=C(F)C=C1F	REAL300004285292	0	49	0.0	-77.60	403.05	10.82	-66.78
C[NH+](C)CCN(CC1=CC=C(F)C=C1F)C(=O)C1=CC(C(=O)[O-])=CC=N1	REAL300004285293	0	45	0.0	-88.75	367.41	10.74	-78.01
C[NH+](C)CCN(CC1=CC=C(F)C=C1F)C(=O)CC1CCC(C(=O)[O-])CC1	REAL300004285294	0	55	0.0	-99.82	421.45	12.54	-87.28
C[NH+](C)CCN(CC1=CC=C(F)C=C1F)C(=O)CC(C)(C)CC(=O)[O-]	REAL300004285295	0	51	0.0	-89.16	385.83	11.05	-78.11
C[NH+](C)CCN(CC1=CC=C(F)C=C1F)C(=O)CCCC(=O)[O-]	REAL300004285296	0	45	0.0	-93.45	363.46	10.21	-83.24
CC(CC(=O)[O-])CC(=O)N(CC[NH+](C)C)CC1=CC=C(F)C=C1F	REAL300004285297	0	48	0.0	-91.22	376.09	10.67	-80.55
C[NH+](C)CCN(CC1=CC=C(F)C=C1F)C(=O)C1=NOC(C(=O)[O-])=C1	REAL300004285298	0	42	0.0	-55.61	353.91	9.43	-46.18
CC1=C(C(=O)N(CC[NH+](C)C)CC2=CC=C(F)C=C2F)C=C(C(=O)[O-])O1	REAL300004285299	0	46	0.0	-66.50	379.74	10.47	-56.03
CC1=C(C(=O)[O-])OC(C(=O)N(CC[NH+](C)C)CC2=CC=C(F)C=C2F)=C1	REAL300004285300	0	46	0.0	-41.60	377.34	10.47	-31.13
C[NH+](C)CCN(CC1=CC=C(F)C=C1F)C(=O)CN1C=C(C(=O)[O-])C=N1	REAL300004285301	0	46	0.0	-102.39	383.40	9.69	-92.70
C[NH+](C)CCN(CC1=CC=C(F)C=C1F)C(=O)C1=CC=C(C=CC(=O)[O-])O1	REAL300004285302	0	47	0.0	-63.07	382.74	10.92	-52.15
C[NH+](C)CCN(CC1=CC=C(F)C=C1F)C(=O)C1=CC=C(OCC(=O)[O-])C=C1	REAL300004285303	0	50	0.0	-75.12	400.72	11.13	-63.99
C[NH+](C)CCN(CC1=CC=C(F)C=C1F)C(=O)CCSCC(=O)[O-]	REAL300004285304	0	46	0.0	-83.84	386.49	10.80	-73.04
C[NH+](C)CCN(CC1=CC=C(F)C=C1F)C(=O)C1=CC=C(C(=O)[O-])C=N1	REAL300004285305	0	45	0.0	-56.95	361.19	10.44	-46.51
C[NH+](C)CCN(CC1=CC=C(F)C=C1F)C(=O)COCC(=O)[O-]	REAL300004285306	0	43	0.0	-96.05	355.61	9.37	-86.68
CN1N=C(C(=O)[O-])C=C1C(=O)N(CC[NH+](C)C)CC1=CC=C(F)C=C1F	REAL300004285307	0	46	0.0	-56.87	370.86	8.70	-48.17
C[C@@H]1C[C@H](C(=O)N(CC[NH+](C)C)CC2=CC=C(F)C=C2F)O[C@H]1C(=O)[O-]	REAL300004285308	0	50	0.0	-82.25	393.98	10.68	-71.57
C[NH+](C)CCN(CC1=CC=C(F)C=C1F)C(=O)C1=CC=C(CC(=O)[O-])C=C1	REAL300004285309	0	49	0.0	-84.38	392.18	11.89	-72.49
C[NH+](C)CCN(CC1=CC=C(F)C=C1F)C(=O)C1=CC=C(C=CC(=O)[O-])C=C1	REAL300004285310	0	50	0.0	-76.27	404.35	12.31	-63.96
C[NH+](C)CCN(CC1=CC=C(F)C=C1F)C(=O)C=CC1=CC(C(=O)[O-])=CO1	REAL300004285311	0	47	0.0	-89.20	396.69	11.11	-78.09
C[NH+](C)CCN(CC1=CC=C(F)C=C1F)C(=O)COCC1=C(C(=O)[O-])N=CO1	REAL300004285312	0	49	0.0	-99.91	405.45	7.09	-92.82
C[NH+](C)CCN(CC1=CC=C(F)C=C1F)C(=O)C=CC1=CC=C(C(=O)[O-])O1	REAL300004285313	0	47	0.0	-72.75	398.27	11.48	-61.27
C[NH+](C)CCN(CC1=CC=C(F)C=C1F)C(=O)[C@H]1CC[C@@H](C(=O)[O-])C1	REAL300004285314	0	49	0.0	-82.39	385.19	10.95	-71.44
CC1=CC=C(C(=O)N(CC[NH+](C)C)CC2=CC=C(F)C=C2F)C=C1C(=O)[O-]	REAL300004285315	0	49	0.0	-90.67	386.41	11.17	-79.50
C[NH+](C)CCN(CC1=CC=C(F)C=C1F)C(=O)C1=CN=CC(C(=O)[O-])=C1	REAL300004285316	0	45	0.0	-95.04	365.14	9.22	-85.82
CC1=NC=C(C(=O)[O-])C=C1C(=O)N(CC[NH+](C)C)CC1=CC=C(F)C=C1F	REAL300004285317	0	48	0.0	-57.59	393.31	10.03	-47.56
C[NH+](C)CCN(CC1=CC=C(F)C=C1F)C(=O)CN1C=CC(C(=O)[O-])=N1	REAL300004285318	0	46	0.0	-113.40	385.06	9.77	-103.63
C[NH+](C)CCN(CC1=CC=C(F)C=C1F)C(=O)CCCN1C=CC(C(=O)[O-])=N1	REAL300004285319	0	52	0.0	-113.57	426.33	11.15	-102.42
C[NH+](C)CCN(CC1=CC=C(F)C=C1F)C(=O)[C@H]1CC[C@H]1C(=O)[O-]	REAL300004285320	0	46	0.0	-76.38	364.82	10.44	-65.94
C[NH+](C)CCN(CC1=CC=C(F)C=C1F)C(=O)[C@H]1CC[C@@H](CCC(=O)[O-])O1	REAL300004285321	0	53	0.0	-87.36	419.68	11.26	-76.10
C[NH+](C)CCN(CC1=CC=C(F)C=C1F)C(=O)CC[C@@H]1C[C@H](C(=O)[O-])CO1	REAL300004285322	0	53	0.0	-79.16	420.67	10.27	-68.89
C[NH+](C)CCN(CC1=CC=C(F)C=C1F)C(=O)[C@H]1CC[C@H]1C(=O)[O-]	REAL300004285323	0	46	0.0	-76.38	364.82	10.44	-65.94
C[NH+](C)CCN(CC1=CC=C(F)C=C1F)C(=O)[C@H]1C[C@H]1C(=O)[O-]	REAL300004285324	0	43	0.0	-100.71	342.72	10.07	-90.64
CC1=C(C(=O)N(CC[NH+](C)C)CC2=CC=C(F)C=C2F)OC(C(=O)[O-])=C1	REAL300004285325	0	46	0.0	-42.95	367.92	10.25	-32.70
C[NH+](C)CCN(CC1=CC=C(F)C=C1F)C(=O)[C@@H]1C2C=CC(CC2)[C@@H]1C(=O)[O-]	REAL300004285326	0	54	0.0	-86.88	397.21	12.52	-74.36
CCC(C(=O)[O-])C(=O)N(CC[NH+](C)C)CC1=CC=C(F)C=C1F	REAL300004285327	0	45	0.0	-97.43	350.72	10.23	-87.20
CC(C)C(C(=O)[O-])C(=O)N(CC[NH+](C)C)CC1=CC=C(F)C=C1F	REAL300004285328	0	48	0.0	-83.32	381.00	10.45	-72.87
C[NH+](C)CCN(CC1=CC=C(F)C=C1F)C(=O)[C@H]1CCCC[C@H]1C(=O)[O-]	REAL300004285329	0	52	0.0	-79.76	384.10	11.71	-68.05
C[NH+](C)CCN(CC1=CC=C(F)C=C1F)C(=O)CN1CCCC(C(=O)[O-])C1	REAL300004285330	1	54	0.0	-85.05	415.84	9.60	-75.45
C[NH+](C)CCN(CC1=CC=C(F)C=C1F)C(=O)[C@@H]1C[C@H]1C(=O)[O-]	REAL300004285331	0	43	0.0	-82.71	353.26	10.15	-72.56
C[NH+](C)CCN(CC1=CC=C(F)C=C1F)C(=O)C1CC2(CC2C(=O)[O-])C1	REAL300004285332	0	50	0.0	-88.27	392.19	12.51	-75.76
C[NH+](C)CCN(CC1=CC=C(F)C=C1F)C(=O)[C@H]1C[C@@H](C(=O)[O-])C1	REAL300004285333	0	46	0.0	-90.01	363.90	10.42	-79.59
CC(C)[C@@]1(C(=O)[O-])C[C@@H]1C(=O)N(CC[NH+](C)C)CC1=CC=C(F)C=C1F	REAL300004285334	0	52	0.0	-86.97	408.69	12.31	-74.66
CC1=CC=C(C(=O)[O-])C=C1C(=O)N(CC[NH+](C)C)CC1=CC=C(F)C=C1F	REAL300004285335	0	49	0.0	-59.36	398.35	11.75	-47.61
C[NH+](C)CCN(CC1=CC=C(F)C=C1F)C(=O)C1CC(C)(C(=O)[O-])C1	REAL300004285336	0	49	0.0	-68.26	384.21	10.94	-57.32
C[NH+](C)CCN(CC1=CC=C(F)C=C1F)C(=O)C1=CC(C(=O)[O-])=NN1	REAL300004285337	0	43	0.0	-74.50	353.69	8.15	-66.35
CC1=C(C(=O)[O-])C=NC=C1C(=O)N(CC[NH+](C)C)CC1=CC=C(F)C=C1F	REAL300004285338	0	48	0.0	-62.57	388.85	9.85	-52.72
CCCC(C(=O)[O-])C(=O)N(CC[NH+](C)C)CC1=CC=C(F)C=C1F	REAL300004285339	0	48	0.0	-64.67	373.24	10.46	-54.21
CC1=CC(C(=O)[O-])=CC=C1C(=O)N(CC[NH+](C)C)CC1=CC=C(F)C=C1F	REAL300004285340	0	49	0.0	-64.40	398.95	11.85	-52.55
C[NH+](C)CCN(CC1=CC=C(F)C=C1F)C(=O)C1=CC=C(C(=O)[O-])C=C1Cl	REAL300004285341	0	46	0.0	-62.79	395.40	11.68	-51.11
C[NH+](C)CCN(CC1=CC=C(F)C=C1F)C(=O)C1CC2(CC(C(=O)[O-])C2)C1	REAL300004285342	0	53	0.0	-79.22	412.01	12.07	-67.15
COC1=CC(C(=O)[O-])=NC(C(=O)N(CC[NH+](C)C)CC2=CC=C(F)C=C2F)=C1	REAL300004285343	0	49	0.0	-40.94	392.98	9.98	-30.96
CN1C(C(=O)[O-])=CC=C1C(=O)N(CC[NH+](C)C)CC1=CC=C(F)C=C1F	REAL300004285344	0	47	0.0	-67.87	380.57	10.46	-57.41
C[NH+](C)CCN(CC1=CC=C(F)C=C1F)C(=O)C1=CC=C(CCC(=O)[O-])C=C1	REAL300004285345	0	52	0.0	-89.61	413.57	12.69	-76.92
C[NH+](C)CCN(CC1=CC=C(F)C=C1F)C(=O)CC1(CC(=O)[O-])CC1	REAL300004285346	0	49	0.0	-78.81	383.68	11.20	-67.61
C[NH+](C)CCN(CC1=CC=C(F)C=C1F)C(=O)C1=CSC(C(=O)[O-])=N1	REAL300004285347	0	42	0.0	-43.46	356.58	9.59	-33.87
COC(C(=O)[O-])C(=O)N(CC[NH+](C)C)CC1=CC=C(F)C=C1F	REAL300004285348	0	43	0.0	-62.04	344.62	8.67	-53.37
C[NH+](C)CCN(CC1=CC=C(F)C=C1F)C(=O)[C@@]1(C)C[C@H]1C(=O)[O-]	REAL300004285349	0	46	0.0	-75.40	354.44	9.76	-65.64
CC1=C(C(=O)N(CC[NH+](C)C)CC2=CC=C(F)C=C2F)C=C(C(=O)[O-])S1	REAL300004285350	0	46	0.0	-60.08	392.60	11.11	-48.97
C[NH+](C)CCN(CC1=CC=C(F)C=C1F)C(=O)CCC1=CC=CN=C1C(=O)[O-]	REAL300004285351	0	51	0.0	-77.56	410.22	11.07	-66.49
CC(C(=O)[O-])C(=O)N(CC[NH+](C)C)CC1=CC=C(F)C=C1F	REAL300004285352	0	42	0.0	-66.38	338.55	9.19	-57.19
C[NH+](C)CCN(CC1=CC=C(F)C=C1F)C(=O)/C=C/C1=CC=C(C(=O)[O-])C=C1	REAL300004285353	0	50	0.0	-90.85	407.99	12.72	-78.13
C[NH+](C)CCN(CC1=CC=C(F)C=C1F)C(=O)C1=CC2=C(N1)C(C(=O)[O-])=CO2	REAL300004285354	0	47	0.0	-44.87	381.00	10.04	-34.83
CC1=C(C(=O)[O-])C=CC=C1C(=O)N(CC[NH+](C)C)CC1=CC=C(F)C=C1F	REAL300004285355	0	49	0.0	-68.10	392.74	11.75	-56.35
C[NH+](C)CCN(CC1=CC=C(F)C=C1F)C(=O)C=CC1=CC=C(C(=O)[O-])N=C1	REAL300004285356	0	49	0.0	-91.27	407.95	11.08	-80.19
C[NH+](C)CCN(CC1=CC=C(F)C=C1F)C(=O)C1=CC(C(=O)[O-])=CS1	REAL300004285357	0	43	0.0	-82.95	361.36	9.78	-73.17
C[NH+](C)CCN(CC1=CC=C(F)C=C1F)C(=O)[C@@H]1[C@H]2CC[C@H](O2)[C@@H]1C(=O)[O-]	REAL300004285358	0	51	0.0	-82.47	382.55	10.01	-72.46
CC(C)[C@]1(C(=O)N(CC[NH+](C)C)CC2=CC=C(F)C=C2F)C[C@H]1C(=O)[O-]	REAL300004285359	0	52	0.0	-46.44	395.04	11.12	-35.32
CC1=CC(C(=O)[O-])=CC=C1CC(=O)N(CC[NH+](C)C)CC1=CC=C(F)C=C1F	REAL300004285360	0	52	0.0	-94.34	419.18	12.61	-81.73
C[NH+](C)CCN(CC1=CC=C(F)C=C1F)C(=O)CC1=CC(C(=O)[O-])=CS1	REAL300004285361	0	46	0.0	-105.23	392.88	11.42	-93.81
C[NH+](C)CCN(CC1=CC=C(F)C=C1F)C(=O)CC1=CC=C(C(=O)[O-])C(F)=C1	REAL300004285362	0	49	0.0	-94.85	407.07	12.18	-82.67
C[NH+](C)CCN(CC1=CC=C(F)C=C1F)C(=O)[C@H]1[C@@H](C(=O)[O-])C1(C)C	REAL300004285363	0	49	0.0	-83.96	379.59	10.96	-73.00
C[NH+](C)CCN(CC1=CC=C(F)C(F)=C1)C(=O)C1=CC=C(C(=O)[O-])C=C1	REAL300004285364	0	46	0.0	-81.48	377.80	11.19	-70.29
C[NH+](C)CCN(CC1=CC=C(F)C(F)=C1)C(=O)C1=CC=CC(OCC(=O)[O-])=C1	REAL300004285365	0	50	0.0	-97.27	406.20	11.29	-85.98
C[NH+](C)CCN(CC1=CC=C(F)C(F)=C1)C(=O)C1=CC=CC(C(=O)[O-])=C1	REAL300004285366	0	46	0.0	-90.23	371.55	10.84	-79.39
C[NH+](C)CCN(CC1=CC=C(F)C(F)=C1)C(=O)C1=CC=C(C(=O)[O-])S1	REAL300004285367	0	43	0.0	-72.75	361.47	9.63	-63.12
C[NH+](C)CCN(CC1=CC=C(F)C(F)=C1)C(=O)C1=CC=CC(C(=O)[O-])=N1	REAL300004285368	0	45	0.0	-34.15	365.87	10.69	-23.46
C[NH+](C)CCN(CC1=CC=C(F)C(F)=C1)C(=O)CCC1=CC=C(C(=O)[O-])C=C1	REAL300004285369	0	52	0.0	-86.05	428.83	13.13	-72.92
C[NH+](C)CCN(CC1=CC=C(F)C(F)=C1)C(=O)C1=CC=NC(C(=O)[O-])=C1	REAL300004285370	0	45	0.0	-99.05	375.80	9.43	-89.62
C[NH+](C)CCN(CC1=CC=C(F)C(F)=C1)C(=O)C=CC1=CC=C(C(=O)[O-])C=C1	REAL300004285371	0	50	0.0	-88.59	418.30	12.89	-75.70
C[NH+](C)CCN(CC1=CC=C(F)C(F)=C1)C(=O)C1=CC=C(C(=O)[O-])O1	REAL300004285372	0	43	0.0	-51.14	366.03	10.10	-41.04
C[NH+](C)CCN(CC1=CC=C(F)C(F)=C1)C(=O)CCC1=CC=CC=C1C(=O)[O-]	REAL300004285373	0	52	0.0	-65.93	420.29	12.85	-53.08
C[NH+](C)CCN(CC1=CC=C(F)C(F)=C1)C(=O)CC1=CC=CC(C(=O)[O-])=C1	REAL300004285374	0	49	0.0	-100.42	407.39	12.29	-88.13
C[NH+](C)CCN(CC1=CC=C(F)C(F)=C1)C(=O)C1CCCC(C(=O)[O-])C1	REAL300004285375	0	52	0.0	-96.94	398.30	11.47	-85.47
C[NH+](C)CCN(CC1=CC=C(F)C(F)=C1)C(=O)C1=CC=C(C(=O)[O-])N=C1	REAL300004285376	0	45	0.0	-91.47	357.61	8.72	-82.75
C[NH+](C)CCN(CC1=CC=C(F)C(F)=C1)C(=O)C1=CC=C(C(=O)[O-])C=N1	REAL300004285377	0	45	0.0	-61.81	362.37	10.46	-51.35
C[NH+](C)CCN(CC1=CC=C(F)C(F)=C1)C(=O)CC(C)(C)CC(=O)[O-]	REAL300004285378	0	51	0.0	-83.28	391.97	11.08	-72.20
C[NH+](C)CCN(CC1=CC=C(F)C(F)=C1)C(=O)C1=CC=C(C(=O)[O-])C=C1F	REAL300004285379	0	46	0.0	-73.41	391.97	11.48	-61.93
C[NH+](C)CCN(CC1=CC=C(F)C(F)=C1)C(=O)C1=CN=C(C(=O)[O-])C=N1	REAL300004285380	0	44	0.0	-69.65	361.77	8.85	-60.80
C[NH+](C)CCN(CC1=CC=C(F)C(F)=C1)C(=O)[C@H]1CC[C@H](C(=O)[O-])CC1	REAL300004285381	0	52	0.0	-79.84	404.39	11.57	-68.27
C[NH+](C)CCN(CC1=CC=C(F)C(F)=C1)C(=O)C1CCC(C(=O)[O-])CC1	REAL300004285382	0	52	0.0	-81.26	405.33	11.56	-69.70
C[NH+](C)CCN(CC1=CC=C(F)C(F)=C1)C(=O)CC1=CC=C(C(=O)[O-])C=C1	REAL300004285383	0	49	0.0	-100.65	407.44	12.32	-88.33
C[NH+](C)CCN(CC1=CC=C(F)C(F)=C1)C(=O)CN1C=C(C(=O)[O-])N=N1	REAL300004285384	0	45	0.0	-101.89	384.59	8.25	-93.64
CC1=NC(C(=O)N(CC[NH+](C)C)CC2=CC=C(F)C(F)=C2)=CC=C1C(=O)[O-]	REAL300004285385	0	48	0.0	-63.29	384.56	11.16	-52.13
C[NH+](C)CCN(CC1=CC=C(F)C(F)=C1)C(=O)C1=CC=C(C(=O)[O-])C=C1	REAL300004285386	0	46	0.0	-81.48	377.80	11.19	-70.29
C[NH+](C)CCN(CC1=CC=C(F)C(F)=C1)C(=O)[C@H]1CC[C@@H](C(=O)[O-])C1	REAL300004285387	0	49	0.0	-93.66	383.21	10.89	-82.77
C[NH+](C)CCN(CC1=CC=C(F)C(F)=C1)C(=O)C1=CC=CC(CC(=O)[O-])=C1	REAL300004285388	0	49	0.0	-92.03	402.19	11.96	-80.07
C[NH+](C)CCN(CC1=CC=C(F)C(F)=C1)C(=O)C1=C(CC(=O)[O-])OC=C1	REAL300004285389	0	46	0.0	-89.89	376.49	10.05	-79.84
CC1=COC(CC(=O)[O-])=C1C(=O)N(CC[NH+](C)C)CC1=CC=C(F)C(F)=C1	REAL300004285390	0	49	0.0	-87.25	407.94	10.99	-76.26
C[NH+](C)CCN(CC1=CC=C(F)C(F)=C1)C(=O)C1=CC(C(=O)[O-])=CC=N1	REAL300004285391	0	45	0.0	-82.55	367.29	10.64	-71.91
C[NH+](C)CCN(CC1=CC=C(F)C(F)=C1)C(=O)CC1CCC(C(=O)[O-])CC1	REAL300004285392	0	55	0.0	-94.45	427.58	12.57	-81.88
C[NH+](C)CCN(CC1=CC=C(F)C(F)=C1)C(=O)CC(C)(C)CC(=O)[O-]	REAL300004285393	0	51	0.0	-83.28	391.97	11.08	-72.20
C[NH+](C)CCN(CC1=CC=C(F)C(F)=C1)C(=O)CCCC(=O)[O-]	REAL300004285394	0	45	0.0	-86.45	369.62	10.23	-76.22
CC(CC(=O)[O-])CC(=O)N(CC[NH+](C)C)CC1=CC=C(F)C(F)=C1	REAL300004285395	0	48	0.0	-84.93	382.22	10.70	-74.23
C[NH+](C)CCN(CC1=CC=C(F)C(F)=C1)C(=O)C1=NOC(C(=O)[O-])=C1	REAL300004285396	0	42	0.0	-64.19	360.58	9.57	-54.62
CC1=C(C(=O)N(CC[NH+](C)C)CC2=CC=C(F)C(F)=C2)C=C(C(=O)[O-])O1	REAL300004285397	0	46	0.0	-61.64	369.00	10.06	-51.58
CC1=C(C(=O)[O-])OC(C(=O)N(CC[NH+](C)C)CC2=CC=C(F)C(F)=C2)=C1	REAL300004285398	0	46	0.0	-50.63	383.95	10.68	-39.95
C[NH+](C)CCN(CC1=CC=C(F)C(F)=C1)C(=O)CN1C=C(C(=O)[O-])C=N1	REAL300004285399	0	46	0.0	-96.01	389.50	9.72	-86.29
C[NH+](C)CCN(CC1=CC=C(F)C(F)=C1)C(=O)C1=CC=C(C=CC(=O)[O-])O1	REAL300004285400	0	47	0.0	-55.73	390.57	11.23	-44.50
C[NH+](C)CCN(CC1=CC=C(F)C(F)=C1)C(=O)C1=CC=C(OCC(=O)[O-])C=C1	REAL300004285401	0	50	0.0	-92.09	404.33	11.24	-80.85
C[NH+](C)CCN(CC1=CC=C(F)C(F)=C1)C(=O)CCSCC(=O)[O-]	REAL300004285402	0	46	0.0	-79.03	392.65	10.82	-68.21
C[NH+](C)CCN(CC1=CC=C(F)C(F)=C1)C(=O)C1=CC=C(C(=O)[O-])C=N1	REAL300004285403	0	45	0.0	-61.81	362.37	10.46	-51.35
C[NH+](C)CCN(CC1=CC=C(F)C(F)=C1)C(=O)COCC(=O)[O-]	REAL300004285404	0	43	0.0	-88.57	361.75	9.50	-79.07
CN1N=C(C(=O)[O-])C=C1C(=O)N(CC[NH+](C)C)CC1=CC=C(F)C(F)=C1	REAL300004285405	0	46	0.0	-63.50	371.77	8.71	-54.79
C[C@@H]1C[C@H](C(=O)N(CC[NH+](C)C)CC2=CC=C(F)C(F)=C2)O[C@H]1C(=O)[O-]	REAL300004285406	0	50	0.0	-83.97	402.88	11.04	-72.93
C[NH+](C)CCN(CC1=CC=C(F)C(F)=C1)C(=O)C1=CC=C(CC(=O)[O-])C=C1	REAL300004285407	0	49	0.0	-85.21	395.42	11.72	-73.49
C[NH+](C)CCN(CC1=CC=C(F)C(F)=C1)C(=O)C1=CC=C(C=CC(=O)[O-])C=C1	REAL300004285408	0	50	0.0	-91.61	409.64	12.40	-79.21
C[NH+](C)CCN(CC1=CC=C(F)C(F)=C1)C(=O)C=CC1=CC(C(=O)[O-])=CO1	REAL300004285409	0	47	0.0	-84.26	402.81	11.12	-73.14
C[NH+](C)CCN(CC1=CC=C(F)C(F)=C1)C(=O)COCC1=C(C(=O)[O-])N=CO1	REAL300004285410	0	49	0.0	-89.54	415.54	7.39	-82.15
C[NH+](C)CCN(CC1=CC=C(F)C(F)=C1)C(=O)C=CC1=CC=C(C(=O)[O-])O1	REAL300004285411	0	47	0.0	-69.37	404.38	11.47	-57.90
C[NH+](C)CCN(CC1=CC=C(F)C(F)=C1)C(=O)[C@H]1CC[C@@H](C(=O)[O-])C1	REAL300004285412	0	49	0.0	-93.66	383.21	10.89	-82.77
CC1=CC=C(C(=O)N(CC[NH+](C)C)CC2=CC=C(F)C(F)=C2)C=C1C(=O)[O-]	REAL300004285413	0	49	0.0	-100.39	391.56	11.56	-88.83
C[NH+](C)CCN(CC1=CC=C(F)C(F)=C1)C(=O)C1=CN=CC(C(=O)[O-])=C1	REAL300004285414	0	45	0.0	-87.37	370.40	9.16	-78.21
CC1=NC=C(C(=O)[O-])C=C1C(=O)N(CC[NH+](C)C)CC1=CC=C(F)C(F)=C1	REAL300004285415	0	48	0.0	-64.75	398.19	10.23	-54.52
C[NH+](C)CCN(CC1=CC=C(F)C(F)=C1)C(=O)CN1C=CC(C(=O)[O-])=N1	REAL300004285416	0	46	0.0	-113.25	388.84	9.77	-103.48
C[NH+](C)CCN(CC1=CC=C(F)C(F)=C1)C(=O)CCCN1C=CC(C(=O)[O-])=N1	REAL300004285417	0	52	0.0	-111.67	432.45	11.18	-100.49
C[NH+](C)CCN(CC1=CC=C(F)C(F)=C1)C(=O)[C@H]1CC[C@H]1C(=O)[O-]	REAL300004285418	0	46	0.0	-80.91	368.38	10.73	-70.18
C[NH+](C)CCN(CC1=CC=C(F)C(F)=C1)C(=O)[C@H]1CC[C@@H](CCC(=O)[O-])O1	REAL300004285419	0	53	0.0	-90.27	416.54	11.12	-79.15
C[NH+](C)CCN(CC1=CC=C(F)C(F)=C1)C(=O)CC[C@@H]1C[C@H](C(=O)[O-])CO1	REAL300004285420	0	53	0.0	-83.72	425.54	10.43	-73.29
C[NH+](C)CCN(CC1=CC=C(F)C(F)=C1)C(=O)[C@H]1CC[C@H]1C(=O)[O-]	REAL300004285421	0	46	0.0	-80.91	368.38	10.73	-70.18
C[NH+](C)CCN(CC1=CC=C(F)C(F)=C1)C(=O)[C@H]1C[C@H]1C(=O)[O-]	REAL300004285422	0	43	0.0	-104.56	346.62	10.34	-94.22
CC1=C(C(=O)N(CC[NH+](C)C)CC2=CC=C(F)C(F)=C2)OC(C(=O)[O-])=C1	REAL300004285423	0	46	0.0	-47.89	379.09	10.62	-37.27
C[NH+](C)CCN(CC1=CC=C(F)C(F)=C1)C(=O)[C@@H]1C2C=CC(CC2)[C@@H]1C(=O)[O-]	REAL300004285424	0	54	0.0	-81.74	410.29	12.53	-69.21
CCC(C(=O)[O-])C(=O)N(CC[NH+](C)C)CC1=CC=C(F)C(F)=C1	REAL300004285425	0	45	0.0	-62.74	364.98	9.91	-52.83
CC(C)C(C(=O)[O-])C(=O)N(CC[NH+](C)C)CC1=CC=C(F)C(F)=C1	REAL300004285426	0	48	0.0	-70.75	381.02	10.29	-60.46
C[NH+](C)CCN(CC1=CC=C(F)C(F)=C1)C(=O)[C@H]1CCCC[C@H]1C(=O)[O-]	REAL300004285427	0	52	0.0	-85.09	395.65	11.56	-73.53
C[NH+](C)CCN(CC1=CC=C(F)C(F)=C1)C(=O)[C@@H]1C[C@H]1C(=O)[O-]	REAL300004285429	0	43	0.0	-71.40	359.32	10.13	-61.27
C[NH+](C)CCN(CC1=CC=C(F)C(F)=C1)C(=O)C1CC2(CC2C(=O)[O-])C1	REAL300004285430	0	50	0.0	-96.46	397.97	12.67	-83.79
C[NH+](C)CCN(CC1=CC=C(F)C(F)=C1)C(=O)[C@H]1C[C@@H](C(=O)[O-])C1	REAL300004285431	0	46	0.0	-100.32	373.08	10.53	-89.79
CC(C)[C@@]1(C(=O)[O-])C[C@@H]1C(=O)N(CC[NH+](C)C)CC1=CC=C(F)C(F)=C1	REAL300004285432	0	52	0.0	-109.68	414.38	12.50	-97.18
CC1=CC=C(C(=O)[O-])C=C1C(=O)N(CC[NH+](C)C)CC1=CC=C(F)C(F)=C1	REAL300004285433	0	49	0.0	-67.35	402.74	12.00	-55.35
C[NH+](C)CCN(CC1=CC=C(F)C(F)=C1)C(=O)C1CC(C)(C(=O)[O-])C1	REAL300004285434	0	49	0.0	-66.89	387.47	10.86	-56.03
C[NH+](C)CCN(CC1=CC=C(F)C(F)=C1)C(=O)C1=CC(C(=O)[O-])=NN1	REAL300004285435	0	43	0.0	-84.95	358.55	8.32	-76.63
CC1=C(C(=O)[O-])C=NC=C1C(=O)N(CC[NH+](C)C)CC1=CC=C(F)C(F)=C1	REAL300004285436	0	48	0.0	-70.41	393.70	10.08	-60.33
CCCC(C(=O)[O-])C(=O)N(CC[NH+](C)C)CC1=CC=C(F)C(F)=C1	REAL300004285437	0	48	0.0	-68.90	386.16	10.63	-58.27
CC1=CC(C(=O)[O-])=CC=C1C(=O)N(CC[NH+](C)C)CC1=CC=C(F)C(F)=C1	REAL300004285438	0	49	0.0	-75.02	403.28	12.06	-62.96
C[NH+](C)CCN(CC1=CC=C(F)C(F)=C1)C(=O)C1=CC=C(C(=O)[O-])C=C1Cl	REAL300004285439	0	46	0.0	-72.43	400.59	11.88	-60.55
C[NH+](C)CCN(CC1=CC=C(F)C(F)=C1)C(=O)C1CC2(CC(C(=O)[O-])C2)C1	REAL300004285440	0	53	0.0	-94.34	416.32	12.18	-82.16
COC1=CC(C(=O)[O-])=NC(C(=O)N(CC[NH+](C)C)CC2=CC=C(F)C(F)=C2)=C1	REAL300004285441	0	49	0.0	-39.54	402.04	10.05	-29.49
CN1C(C(=O)[O-])=CC=C1C(=O)N(CC[NH+](C)C)CC1=CC=C(F)C(F)=C1	REAL300004285442	0	47	0.0	-85.81	384.85	10.59	-75.22
C[NH+](C)CCN(CC1=CC=C(F)C(F)=C1)C(=O)C1=CC=C(CCC(=O)[O-])C=C1	REAL300004285443	0	52	0.0	-91.68	416.82	12.52	-79.16
C[NH+](C)CCN(CC1=CC=C(F)C(F)=C1)C(=O)CC1(CC(=O)[O-])CC1	REAL300004285444	0	49	0.0	-69.15	388.25	11.15	-58.00
C[NH+](C)CCN(CC1=CC=C(F)C(F)=C1)C(=O)C1=CSC(C(=O)[O-])=N1	REAL300004285445	0	42	0.0	-63.23	363.62	9.53	-53.70
COC(C(=O)[O-])C(=O)N(CC[NH+](C)C)CC1=CC=C(F)C(F)=C1	REAL300004285446	0	43	0.0	-56.88	349.17	8.75	-48.13
C[NH+](C)CCN(CC1=CC=C(F)C(F)=C1)C(=O)[C@@]1(C)C[C@H]1C(=O)[O-]	REAL300004285447	0	46	0.0	-56.70	361.22	9.97	-46.73
CC1=C(C(=O)N(CC[NH+](C)C)CC2=CC=C(F)C(F)=C2)C=C(C(=O)[O-])S1	REAL300004285448	0	46	0.0	-62.05	390.87	11.04	-51.01
C[NH+](C)CCN(CC1=CC=C(F)C(F)=C1)C(=O)CCC1=CC=CN=C1C(=O)[O-]	REAL300004285449	0	51	0.0	-69.40	415.89	11.10	-58.30
CC(C(=O)[O-])C(=O)N(CC[NH+](C)C)CC1=CC=C(F)C(F)=C1	REAL300004285450	0	42	0.0	-65.36	345.53	9.16	-56.20
C[NH+](C)CCN(CC1=CC=C(F)C(F)=C1)C(=O)/C=C/C1=CC=C(C(=O)[O-])C=C1	REAL300004285451	0	50	0.0	-88.49	418.30	12.88	-75.61
C[NH+](C)CCN(CC1=CC=C(F)C(F)=C1)C(=O)C1=CC2=C(N1)C(C(=O)[O-])=CO2	REAL300004285452	0	47	0.0	-59.73	384.65	10.10	-49.63
CC1=C(C(=O)[O-])C=CC=C1C(=O)N(CC[NH+](C)C)CC1=CC=C(F)C(F)=C1	REAL300004285453	0	49	0.0	-78.03	395.85	11.87	-66.16
C[NH+](C)CCN(CC1=CC=C(F)C(F)=C1)C(=O)C=CC1=CC=C(C(=O)[O-])N=C1	REAL300004285454	0	49	0.0	-87.58	414.08	11.10	-76.48
C[NH+](C)CCN(CC1=CC=C(F)C(F)=C1)C(=O)C1=CC(C(=O)[O-])=CS1	REAL300004285455	0	43	0.0	-99.49	360.34	9.47	-90.02
C[NH+](C)CCN(CC1=CC=C(F)C(F)=C1)C(=O)[C@@H]1[C@H]2CC[C@H](O2)[C@@H]1C(=O)[O-]	REAL300004285456	0	51	0.0	-79.50	402.54	10.03	-69.47
CC(C)[C@]1(C(=O)N(CC[NH+](C)C)CC2=CC=C(F)C(F)=C2)C[C@H]1C(=O)[O-]	REAL300004285457	0	52	0.0	-63.65	399.26	11.77	-51.88
CC1=CC(C(=O)[O-])=CC=C1CC(=O)N(CC[NH+](C)C)CC1=CC=C(F)C(F)=C1	REAL300004285458	0	52	0.0	-103.13	424.15	12.80	-90.33
C[NH+](C)CCN(CC1=CC=C(F)C(F)=C1)C(=O)CC1=CC(C(=O)[O-])=CS1	REAL300004285459	0	46	0.0	-92.72	398.98	11.46	-81.26
C[NH+](C)CCN(CC1=CC=C(F)C(F)=C1)C(=O)CC1=CC=C(C(=O)[O-])C(F)=C1	REAL300004285460	0	49	0.0	-103.76	411.98	12.34	-91.42
C[NH+](C)CCN(CC1=CC=C(F)C(F)=C1)C(=O)[C@H]1[C@@H](C(=O)[O-])C1(C)C	REAL300004285461	0	49	0.0	-75.01	383.97	10.94	-64.07
C[NH+](C)CCN(CC1=CC=CC(C(F)(F)F)=C1)C(=O)C1=CC=C(C(=O)[O-])C=C1	REAL300004285462	0	49	0.0	-77.31	403.84	12.07	-65.24
C[NH+](C)CCN(CC1=CC=CC(C(F)(F)F)=C1)C(=O)C1=CC=CC(C(=O)[O-])=C1	REAL300004285463	0	49	0.0	-87.13	397.58	11.71	-75.42
C[NH+](C)CCN(CC1=CC=CC(C(F)(F)F)=C1)C(=O)C1=CC=CC(C(=O)[O-])=N1	REAL300004285464	0	48	0.0	-36.94	398.47	11.60	-25.34
C[NH+](C)CCN(CC1=CC=CC(C(F)(F)F)=C1)C(=O)C1=CC=NC(C(=O)[O-])=C1	REAL300004285465	0	48	0.0	-91.16	386.93	9.80	-81.36
C[NH+](C)CCN(CC1=CC=CC(C(F)(F)F)=C1)C(=O)C1=CC=C(C(=O)[O-])O1	REAL300004285466	0	46	0.0	-46.31	390.59	10.97	-35.34
C[NH+](C)CCN(CC1=CC=CC(C(F)(F)F)=C1)C(=O)C1=CC=C(C(=O)[O-])N=C1	REAL300004285467	0	48	0.0	-75.72	384.13	9.60	-66.12
C[NH+](C)CCN(CC1=CC=CC(C(F)(F)F)=C1)C(=O)C1=CC=C(C(=O)[O-])C=N1	REAL300004285468	0	48	0.0	-60.35	402.21	11.67	-48.68
C[NH+](C)CCN(CC1=CC=CC(C(F)(F)F)=C1)C(=O)CC(C)(C)CC(=O)[O-]	REAL300004285469	0	54	0.0	-77.32	412.49	11.76	-65.56
C[NH+](C)CCN(CC1=CC=CC(C(F)(F)F)=C1)C(=O)C1=CN=C(C(=O)[O-])C=N1	REAL300004285470	0	47	0.0	-62.75	384.64	9.54	-53.21
C[NH+](C)CCN(CC1=CC=CC(C(F)(F)F)=C1)C(=O)CN1C=C(C(=O)[O-])N=N1	REAL300004285471	0	48	0.0	-108.72	404.92	8.91	-99.81
C[NH+](C)CCN(CC1=CC=CC(C(F)(F)F)=C1)C(=O)C1=CC=C(C(=O)[O-])C=C1	REAL300004285472	0	49	0.0	-77.31	403.84	12.07	-65.24
C[NH+](C)CCN(CC1=CC=CC(C(F)(F)F)=C1)C(=O)[C@H]1CC[C@@H](C(=O)[O-])C1	REAL300004285473	0	52	0.0	-101.40	416.49	12.03	-89.37
C[NH+](C)CCN(CC1=CC=CC(C(F)(F)F)=C1)C(=O)C1=C(CC(=O)[O-])OC=C1	REAL300004285474	0	49	0.0	-59.08	411.79	11.25	-47.83
C[NH+](C)CCN(CC1=CC=CC(C(F)(F)F)=C1)C(=O)C1=CC(C(=O)[O-])=CC=N1	REAL300004285475	0	48	0.0	-79.11	402.40	11.69	-67.42
C[NH+](C)CCN(CC1=CC=CC(C(F)(F)F)=C1)C(=O)CC(C)(C)CC(=O)[O-]	REAL300004285476	0	54	0.0	-77.32	412.49	11.76	-65.56
C[NH+](C)CCN(CC1=CC=CC(C(F)(F)F)=C1)C(=O)CCCC(=O)[O-]	REAL300004285477	0	48	0.0	-81.07	390.14	10.93	-70.14
CC(CC(=O)[O-])CC(=O)N(CC[NH+](C)C)CC1=CC=CC(C(F)(F)F)=C1	REAL300004285478	0	51	0.0	-80.12	402.75	11.38	-68.74
C[NH+](C)CCN(CC1=CC=CC(C(F)(F)F)=C1)C(=O)C1=NOC(C(=O)[O-])=C1	REAL300004285479	0	45	0.0	-58.03	381.86	10.28	-47.75
CC1=C(C(=O)N(CC[NH+](C)C)CC2=CC=CC(C(F)(F)F)=C2)C=C(C(=O)[O-])O1	REAL300004285480	0	49	0.0	-53.86	389.13	10.70	-43.16
CC1=C(C(=O)[O-])OC(C(=O)N(CC[NH+](C)C)CC2=CC=CC(C(F)(F)F)=C2)=C1	REAL300004285481	0	49	0.0	-47.09	409.99	11.55	-35.54
C[NH+](C)CCN(CC1=CC=CC(C(F)(F)F)=C1)C(=O)CN1C=C(C(=O)[O-])C=N1	REAL300004285482	0	49	0.0	-103.31	409.84	10.37	-92.94
C[NH+](C)CCN(CC1=CC=CC(C(F)(F)F)=C1)C(=O)CCSCC(=O)[O-]	REAL300004285483	0	49	0.0	-73.25	413.17	11.51	-61.74
C[NH+](C)CCN(CC1=CC=CC(C(F)(F)F)=C1)C(=O)C1=CC=C(C(=O)[O-])C=N1	REAL300004285484	0	48	0.0	-60.35	402.21	11.67	-48.68
C[NH+](C)CCN(CC1=CC=CC(C(F)(F)F)=C1)C(=O)COCC(=O)[O-]	REAL300004285485	0	46	0.0	-83.43	382.27	10.18	-73.25
CN1N=C(C(=O)[O-])C=C1C(=O)N(CC[NH+](C)C)CC1=CC=CC(C(F)(F)F)=C1	REAL300004285486	0	49	0.0	-85.37	403.72	9.15	-76.22
C[NH+](C)CCN(CC1=CC=CC(C(F)(F)F)=C1)C(=O)[C@H]1CC[C@@H](C(=O)[O-])C1	REAL300004285487	0	52	0.0	-101.40	416.49	12.03	-89.37
C[NH+](C)CCN(CC1=CC=CC(C(F)(F)F)=C1)C(=O)C1=CN=CC(C(=O)[O-])=C1	REAL300004285488	0	48	0.0	-49.14	401.11	10.27	-38.87
C[NH+](C)CCN(CC1=CC=CC(C(F)(F)F)=C1)C(=O)CN1C=CC(C(=O)[O-])=N1	REAL300004285489	0	49	0.0	-118.16	409.18	10.42	-107.74
C[NH+](C)CCN(CC1=CC=CC(C(F)(F)F)=C1)C(=O)[C@H]1CC[C@H]1C(=O)[O-]	REAL300004285490	0	49	0.0	-73.58	394.92	11.26	-62.32
C[NH+](C)CCN(CC1=CC=CC(C(F)(F)F)=C1)C(=O)[C@H]1CC[C@H]1C(=O)[O-]	REAL300004285491	0	49	0.0	-73.58	394.92	11.26	-62.32
C[NH+](C)CCN(CC1=CC=CC(C(F)(F)F)=C1)C(=O)[C@H]1C[C@H]1C(=O)[O-]	REAL300004285492	0	46	0.0	-68.73	382.59	11.42	-57.31
CC1=C(C(=O)N(CC[NH+](C)C)CC2=CC=CC(C(F)(F)F)=C2)OC(C(=O)[O-])=C1	REAL300004285493	0	49	0.0	-44.41	405.16	11.50	-32.91
CCC(C(=O)[O-])C(=O)N(CC[NH+](C)C)CC1=CC=CC(C(F)(F)F)=C1	REAL300004285494	0	48	0.0	-59.85	384.50	10.49	-49.36
CC(C)C(C(=O)[O-])C(=O)N(CC[NH+](C)C)CC1=CC=CC(C(F)(F)F)=C1	REAL300004285495	0	51	0.0	-63.70	408.05	11.29	-52.41
C[NH+](C)CCN(CC1=CC=CC(C(F)(F)F)=C1)C(=O)[C@@H]1C[C@H]1C(=O)[O-]	REAL300004285496	0	46	0.0	-68.28	380.84	10.85	-57.43
C[NH+](C)CCN(CC1=CC=CC(C(F)(F)F)=C1)C(=O)C1CC2(CC2C(=O)[O-])C1	REAL300004285497	0	53	0.0	-93.39	424.01	13.54	-79.85
C[NH+](C)CCN(CC1=CC=CC(C(F)(F)F)=C1)C(=O)[C@H]1C[C@@H](C(=O)[O-])C1	REAL300004285498	0	49	0.0	-93.77	393.26	11.20	-82.57
C[NH+](C)CCN(CC1=CC=CC(C(F)(F)F)=C1)C(=O)C1CC(C)(C(=O)[O-])C1	REAL300004285499	0	52	0.0	-58.02	410.58	11.62	-46.40
C[NH+](C)CCN(CC1=CC=CC(C(F)(F)F)=C1)C(=O)C1=CC(C(=O)[O-])=NN1	REAL300004285500	0	46	0.0	-78.32	376.42	8.88	-69.44
CCCC(C(=O)[O-])C(=O)N(CC[NH+](C)C)CC1=CC=CC(C(F)(F)F)=C1	REAL300004285501	0	51	0.0	-60.58	407.44	11.30	-49.28
CN1C(C(=O)[O-])=CC=C1C(=O)N(CC[NH+](C)C)CC1=CC=CC(C(F)(F)F)=C1	REAL300004285502	0	50	0.0	-69.69	403.93	10.79	-58.90
C[NH+](C)CCN(CC1=CC=CC(C(F)(F)F)=C1)C(=O)CC1(CC(=O)[O-])CC1	REAL300004285503	0	52	0.0	-65.15	414.29	12.02	-53.13
COC(C(=O)[O-])C(=O)N(CC[NH+](C)C)CC1=CC=CC(C(F)(F)F)=C1	REAL300004285504	0	46	0.0	-61.00	373.39	9.56	-51.44
C[NH+](C)CCN(CC1=CC=CC(C(F)(F)F)=C1)C(=O)[C@@]1(C)C[C@H]1C(=O)[O-]	REAL300004285505	0	49	0.0	-107.40	391.21	11.56	-95.84
CC(C(=O)[O-])C(=O)N(CC[NH+](C)C)CC1=CC=CC(C(F)(F)F)=C1	REAL300004285506	0	45	0.0	-55.37	359.17	9.73	-45.64
C[NH+](C)CCN(CC1=CC=CC(C(F)(F)F)=C1)C(=O)[C@H]1[C@@H](C(=O)[O-])C1(C)C	REAL300004285507	0	52	0.0	-85.57	410.01	11.81	-73.76
C[NH+](C)CCN(CC1=CC=CC(F)=C1)C(=O)C1=CC=C(C(=O)[O-])C=C1	REAL300004285508	0	46	0.0	-77.51	368.82	10.98	-66.53
C[NH+](C)CCN(CC1=CC=CC(F)=C1)C(=O)C1=CC=CC(OCC(=O)[O-])=C1	REAL300004285509	0	50	0.0	-93.55	399.91	11.24	-82.31
C[NH+](C)CCN(CC1=CC=CC(F)=C1)C(=O)C1=CC=CC(C(=O)[O-])=C1	REAL300004285510	0	46	0.0	-87.75	365.21	10.78	-76.97
C[NH+](C)CCN(CC1=CC=CC(F)=C1)C(=O)C1=CC=C(C(=O)[O-])S1	REAL300004285511	0	43	0.0	-72.34	360.41	10.02	-62.32
C[NH+](C)CCN(CC1=CC=CC(F)=C1)C(=O)C1=CC=CC(C(=O)[O-])=N1	REAL300004285512	0	45	0.0	-37.07	366.14	10.68	-26.39
C[NH+](C)CCN(CC1=CC=CC(F)=C1)C(=O)CCC1=CC=C(C(=O)[O-])C=C1	REAL300004285513	0	52	0.0	-82.17	422.54	13.08	-69.09
C[NH+](C)CCN(CC1=CC=CC(F)=C1)C(=O)C1=CC=NC(C(=O)[O-])=C1	REAL300004285514	0	45	0.0	-97.48	367.35	9.37	-88.11
C[NH+](C)CCN(CC1=CC=CC(F)=C1)C(=O)C=CC1=CC=C(C(=O)[O-])C=C1	REAL300004285515	0	50	0.0	-84.74	412.00	12.84	-71.90
C[NH+](C)CCN(CC1=CC=CC(F)=C1)C(=O)C1=CC(C(=O)[O-])=CC([N+](=O)[O-])=C1	REAL300004285516	0	48	0.0	-74.72	393.11	11.46	-63.26
C[NH+](C)CCN(CC1=CC=CC(F)=C1)C(=O)C1=CC(C(=O)[O-])=CC([N+](=O)[O-])=C1	REAL300004285517	0	48	0.0	-74.72	393.11	11.46	-63.26
C[NH+](C)CCN(CC1=CC=CC(F)=C1)C(=O)C1=CC=C(C(=O)[O-])O1	REAL300004285518	0	43	0.0	-47.93	349.98	9.75	-38.18
C[NH+](C)CCN(CC1=CC=CC(F)=C1)C(=O)CCC1=CC=CC=C1C(=O)[O-]	REAL300004285519	0	52	0.0	-64.39	413.99	12.81	-51.58
C[NH+](C)CCN(CC1=CC=CC(F)=C1)C(=O)CC1=CC=CC(C(=O)[O-])=C1	REAL300004285520	0	49	0.0	-88.32	401.19	12.25	-76.07
C[NH+](C)CCN(CC1=CC=CC(F)=C1)C(=O)C1CCCC(C(=O)[O-])C1	REAL300004285521	0	52	0.0	-104.69	391.99	11.42	-93.27
C[NH+](C)CCN(CC1=CC=CC(F)=C1)C(=O)C1=CC=C(C(=O)[O-])N=C1	REAL300004285522	0	45	0.0	-76.61	361.03	9.03	-67.58
C[NH+](C)CCN(CC1=CC=CC(F)=C1)C(=O)C1=CC=C(C(=O)[O-])C=N1	REAL300004285523	0	45	0.0	-60.54	369.88	10.75	-49.79
C[NH+](C)CCN(CC1=CC=CC(F)=C1)C(=O)CC(C)(C)CC(=O)[O-]	REAL300004285524	0	51	0.0	-78.03	379.82	10.81	-67.22
C[NH+](C)CCN(CC1=CC=CC(F)=C1)C(=O)C1=CC=C(C(=O)[O-])C=C1F	REAL300004285525	0	46	0.0	-80.12	376.54	11.13	-68.99
C[NH+](C)CCN(CC1=CC=CC(F)=C1)C(=O)C1=CN=C(C(=O)[O-])C=N1	REAL300004285526	0	44	0.0	-63.11	352.32	8.62	-54.49
C[NH+](C)CCN(CC1=CC=CC(F)=C1)C(=O)[C@H]1CC[C@H](C(=O)[O-])CC1	REAL300004285527	0	52	0.0	-76.15	398.10	11.51	-64.64
C[NH+](C)CCN(CC1=CC=CC(F)=C1)C(=O)C1CCC(C(=O)[O-])CC1	REAL300004285528	0	52	0.0	-77.50	399.04	11.51	-65.99
C[NH+](C)CCN(CC1=CC=CC(F)=C1)C(=O)CC1=CC=C(C(=O)[O-])C=C1	REAL300004285529	0	49	0.0	-97.01	401.15	12.26	-84.75
C[NH+](C)CCN(CC1=CC=CC(F)=C1)C(=O)CN1C=C(C(=O)[O-])N=N1	REAL300004285530	0	45	0.0	-98.33	378.34	8.19	-90.14
CC1=NC(C(=O)N(CC[NH+](C)C)CC2=CC=CC(F)=C2)=CC=C1C(=O)[O-]	REAL300004285531	0	48	0.0	-61.63	379.51	11.36	-50.27
C[NH+](C)CCN(CC1=CC=CC(F)=C1)C(=O)C1=CC=C(C(=O)[O-])C=C1	REAL300004285532	0	46	0.0	-77.51	368.82	10.98	-66.53
C[NH+](C)CCN(CC1=CC=CC(F)=C1)C(=O)[C@H]1CC[C@@H](C(=O)[O-])C1	REAL300004285533	0	49	0.0	-89.93	383.83	11.08	-78.85
C[NH+](C)CCN(CC1=CC=CC(F)=C1)C(=O)C1=CC=CC(CC(=O)[O-])=C1	REAL300004285534	0	49	0.0	-81.98	382.29	11.44	-70.54
C[NH+](C)CCN(CC1=CC=CC(F)=C1)C(=O)C1=C(CC(=O)[O-])OC=C1	REAL300004285535	0	46	0.0	-87.37	370.10	9.99	-77.38
CC1=COC(CC(=O)[O-])=C1C(=O)N(CC[NH+](C)C)CC1=CC=CC(F)=C1	REAL300004285536	0	49	0.0	-83.82	401.65	10.92	-72.90
C[NH+](C)CCN(CC1=CC=CC(F)=C1)C(=O)C1=CC(C(=O)[O-])=CC=N1	REAL300004285537	0	45	0.0	-79.67	370.08	10.77	-68.90
C[NH+](C)CCN(CC1=CC=CC(F)=C1)C(=O)CC1CCC(C(=O)[O-])CC1	REAL300004285538	0	55	0.0	-90.83	421.29	12.51	-78.32
C[NH+](C)CCN(CC1=CC=CC(F)=C1)C(=O)CC(C)(C)CC(=O)[O-]	REAL300004285539	0	51	0.0	-78.03	379.82	10.81	-67.22
C[NH+](C)CCN(CC1=CC=CC(F)=C1)C(=O)CCCC(=O)[O-]	REAL300004285540	0	45	0.0	-81.78	357.47	9.97	-71.81
CC(CC(=O)[O-])CC(=O)N(CC[NH+](C)C)CC1=CC=CC(F)=C1	REAL300004285541	0	48	0.0	-80.61	370.07	10.42	-70.19
C[NH+](C)CCN(CC1=CC=CC(F)=C1)C(=O)C1=CC=NC2=C(C(=O)[O-])C=NN21	REAL300004285542	0	48	0.0	-84.69	390.23	10.21	-74.48
C[NH+](C)CCN(CC1=CC=CC(F)=C1)C(=O)C1=C(CC(=O)[O-])C2=CC=CC=C2N1	REAL300004285543	0	53	0.0	-92.90	420.31	12.88	-80.02
C[NH+](C)CCN(CC1=CC=CC(F)=C1)C(=O)C1=NOC(C(=O)[O-])=C1	REAL300004285544	0	42	0.0	-58.50	349.52	9.36	-49.14
CC1=C(C(=O)N(CC[NH+](C)C)CC2=CC=CC(F)=C2)C=C(C(=O)[O-])O1	REAL300004285545	0	46	0.0	-59.11	378.25	10.38	-48.73
CC1=C(C(=O)[O-])OC(C(=O)N(CC[NH+](C)C)CC2=CC=CC(F)=C2)=C1	REAL300004285546	0	46	0.0	-47.12	368.23	10.33	-36.79
C[NH+](C)CCN(CC1=CC=CC(F)=C1)C(=O)CN1C=C(C(=O)[O-])C=N1	REAL300004285547	0	46	0.0	-101.82	377.52	9.45	-92.37
C[NH+](C)CCN(CC1=CC=CC(F)=C1)C(=O)C1=CC=C(C=CC(=O)[O-])O1	REAL300004285548	0	47	0.0	-56.52	379.49	10.77	-45.75
C[NH+](C)CCN(CC1=CC=CC(F)=C1)C(=O)C1=CC=C(OCC(=O)[O-])C=C1	REAL300004285549	0	50	0.0	-80.52	402.50	11.42	-69.10
C[NH+](C)CCN(CC1=CC=CC(F)=C1)C(=O)CCSCC(=O)[O-]	REAL300004285550	0	46	0.0	-73.41	380.50	10.55	-62.86
C[NH+](C)CCN(CC1=CC=CC(F)=C1)C(=O)C1=CC=C(C(=O)[O-])C=N1	REAL300004285551	0	45	0.0	-60.54	369.88	10.75	-49.79
C[NH+](C)CCN(CC1=CC=CC(F)=C1)C(=O)COCC(=O)[O-]	REAL300004285552	0	43	0.0	-84.12	349.60	9.22	-74.90
CN1N=C(C(=O)[O-])C=C1C(=O)N(CC[NH+](C)C)CC1=CC=CC(F)=C1	REAL300004285553	0	46	0.0	-59.92	365.37	8.66	-51.26
C[C@@H]1C[C@H](C(=O)N(CC[NH+](C)C)CC2=CC=CC(F)=C2)O[C@H]1C(=O)[O-]	REAL300004285554	0	50	0.0	-89.45	396.17	10.97	-78.48
C[NH+](C)CCN(CC1=CC=CC(F)=C1)C(=O)C1=CC=C(CC(=O)[O-])C=C1	REAL300004285555	0	49	0.0	-82.57	391.75	11.86	-70.71
C[NH+](C)CCN(CC1=CC=CC(F)=C1)C(=O)C1=CC=C(C=CC(=O)[O-])C=C1	REAL300004285556	0	50	0.0	-87.14	400.89	12.26	-74.88
C[NH+](C)CCN(CC1=CC=CC(F)=C1)C(=O)C=CC1=CC(C(=O)[O-])=CO1	REAL300004285557	0	47	0.0	-80.38	396.51	11.08	-69.30
C[NH+](C)CCN(CC1=CC=CC(F)=C1)C(=O)COCC1=C(C(=O)[O-])N=CO1	REAL300004285558	0	49	0.0	-86.78	409.25	7.34	-79.44
C[NH+](C)CCN(CC1=CC=CC(F)=C1)C(=O)C=CC1=CC=C(C(=O)[O-])O1	REAL300004285559	0	47	0.0	-65.53	398.09	11.42	-54.11
C[NH+](C)CCN(CC1=CC=CC(F)=C1)C(=O)[C@H]1CC[C@@H](C(=O)[O-])C1	REAL300004285560	0	49	0.0	-89.93	383.83	11.08	-78.85
CC1=CC=C(C(=O)N(CC[NH+](C)C)CC2=CC=CC(F)=C2)C=C1C(=O)[O-]	REAL300004285561	0	49	0.0	-96.31	383.00	11.42	-84.89
C[NH+](C)CCN(CC1=CC=CC(F)=C1)C(=O)C1=CN=CC(C(=O)[O-])=C1	REAL300004285562	0	45	0.0	-49.28	368.78	9.35	-39.93
CC1=NC=C(C(=O)[O-])C=C1C(=O)N(CC[NH+](C)C)CC1=CC=CC(F)=C1	REAL300004285563	0	48	0.0	-60.77	391.35	10.14	-50.63
C[NH+](C)CCN(CC1=CC=CC(F)=C1)C(=O)CN1C=CC(C(=O)[O-])=N1	REAL300004285564	0	46	0.0	-109.65	382.55	9.72	-99.93
C[NH+](C)CCN(CC1=CC=CC(F)=C1)C(=O)CCCN1C=CC(C(=O)[O-])=N1	REAL300004285565	0	52	0.0	-108.27	426.16	11.12	-97.15
C[NH+](C)CCN(CC1=CC=CC(F)=C1)C(=O)[C@H]1CC[C@H]1C(=O)[O-]	REAL300004285566	0	46	0.0	-74.93	362.56	10.33	-64.60
C[NH+](C)CCN(CC1=CC=CC(F)=C1)C(=O)[C@H]1CC[C@@H](CCC(=O)[O-])O1	REAL300004285567	0	53	0.0	-77.18	410.33	11.06	-66.12
C[NH+](C)CCN(CC1=CC=CC(F)=C1)C(=O)CC[C@@H]1C[C@H](C(=O)[O-])CO1	REAL300004285568	0	53	0.0	-88.18	419.24	10.38	-77.80
C[NH+](C)CCN(CC1=CC=CC(F)=C1)C(=O)[C@H]1CC[C@H]1C(=O)[O-]	REAL300004285569	0	46	0.0	-74.93	362.56	10.33	-64.60
C[NH+](C)CCN(CC1=CC=CC(F)=C1)C(=O)[C@H]1C[C@H]1C(=O)[O-]	REAL300004285570	0	43	0.0	-78.57	350.27	10.50	-68.07
CC1=C(C(=O)N(CC[NH+](C)C)CC2=CC=CC(F)=C2)OC(C(=O)[O-])=C1	REAL300004285571	0	46	0.0	-52.86	366.76	10.39	-42.47
C[NH+](C)CCN(CC1=CC=CC(F)=C1)C(=O)[C@@H]1C2C=CC(CC2)[C@@H]1C(=O)[O-]	REAL300004285572	0	54	0.0	-82.87	406.41	12.82	-70.05
CCC(C(=O)[O-])C(=O)N(CC[NH+](C)C)CC1=CC=CC(F)=C1	REAL300004285573	0	45	0.0	-69.74	355.36	10.34	-59.40
CC(C)C(C(=O)[O-])C(=O)N(CC[NH+](C)C)CC1=CC=CC(F)=C1	REAL300004285574	0	48	0.0	-76.54	367.83	10.78	-65.76
C[NH+](C)CCN(CC1=CC=CC(F)=C1)C(=O)[C@H]1CCCC[C@H]1C(=O)[O-]	REAL300004285575	0	52	0.0	-70.51	387.13	12.00	-58.51
C[NH+](C)CCN(CC1=CC=CC(F)=C1)C(=O)[C@@H]1C[C@H]1C(=O)[O-]	REAL300004285577	0	43	0.0	-69.29	348.19	9.93	-59.36
C[NH+](C)CCN(CC1=CC=CC(F)=C1)C(=O)C1=C(CC(=O)[O-])C2=CC=CC=C2N1	REAL300004285578	0	53	0.0	-92.90	420.31	12.88	-80.02
C[NH+](C)CCN(CC1=CC=CC(F)=C1)C(=O)CN1C=C(C(=O)[O-])C2=CC=CC=C21	REAL300004285579	0	53	0.0	-107.68	434.50	13.68	-94.00
C[NH+](C)CCN(CC1=CC=CC(F)=C1)C(=O)C1CC2(CC2C(=O)[O-])C1	REAL300004285580	0	50	0.0	-94.33	391.32	12.62	-81.71
C[NH+](C)CCN(CC1=CC=CC(F)=C1)C(=O)[C@H]1C[C@@H](C(=O)[O-])C1	REAL300004285581	0	46	0.0	-89.31	360.85	10.30	-79.01
CC(C)[C@@]1(C(=O)[O-])C[C@@H]1C(=O)N(CC[NH+](C)C)CC1=CC=CC(F)=C1	REAL300004285582	0	52	0.0	-99.36	404.26	12.51	-86.85
CC1=CC=C(C(=O)[O-])C=C1C(=O)N(CC[NH+](C)C)CC1=CC=CC(F)=C1	REAL300004285583	0	49	0.0	-63.29	395.60	11.93	-51.36
C[NH+](C)CCN(CC1=CC=CC(F)=C1)C(=O)C1CC(C)(C(=O)[O-])C1	REAL300004285584	0	49	0.0	-63.62	378.35	10.71	-52.91
C[NH+](C)CCN(CC1=CC=CC(F)=C1)C(=O)C1=CC(C(=O)[O-])=NN1	REAL300004285585	0	43	0.0	-82.44	350.19	8.28	-74.16
CC1=C(C(=O)[O-])C=NC=C1C(=O)N(CC[NH+](C)C)CC1=CC=CC(F)=C1	REAL300004285586	0	48	0.0	-68.52	381.93	9.73	-58.79
CCCC(C(=O)[O-])C(=O)N(CC[NH+](C)C)CC1=CC=CC(F)=C1	REAL300004285587	0	48	0.0	-61.34	374.80	10.34	-51.00
CC1=CC(C(=O)[O-])=CC=C1C(=O)N(CC[NH+](C)C)CC1=CC=CC(F)=C1	REAL300004285588	0	49	0.0	-70.94	396.97	12.00	-58.94
C[NH+](C)CCN(CC1=CC=CC(F)=C1)C(=O)C1=CC=C(C(=O)[O-])C=C1Cl	REAL300004285589	0	46	0.0	-78.11	384.80	11.56	-66.55
C[NH+](C)CCN(CC1=CC=CC(F)=C1)C(=O)C1CC2(CC(C(=O)[O-])C2)C1	REAL300004285590	0	53	0.0	-81.98	410.02	12.15	-69.83
COC1=CC(C(=O)[O-])=NC(C(=O)N(CC[NH+](C)C)CC2=CC=CC(F)=C2)=C1	REAL300004285591	0	49	0.0	-61.33	395.14	10.01	-51.32
CN1C(C(=O)[O-])=CC=C1C(=O)N(CC[NH+](C)C)CC1=CC=CC(F)=C1	REAL300004285592	0	47	0.0	-68.26	371.60	9.86	-58.40
C[NH+](C)CCN(CC1=CC=CC(F)=C1)C(=O)C1=CC=C(CCC(=O)[O-])C=C1	REAL300004285593	0	52	0.0	-88.14	413.15	12.66	-75.48
C[NH+](C)CCN(CC1=CC=CC(F)=C1)C(=O)CC1(CC(=O)[O-])CC1	REAL300004285594	0	49	0.0	-66.15	381.96	11.10	-55.05
C[NH+](C)CCN(CC1=CC=CC(F)=C1)C(=O)C1CC2(C1)C(C(=O)[O-])C2(F)F	REAL300004285595	0	50	0.0	-94.69	404.79	12.67	-82.02
C[NH+](C)CCN(CC1=CC=CC(F)=C1)C(=O)C1=CSC(C(=O)[O-])=N1	REAL300004285596	0	42	0.0	-61.23	357.32	9.47	-51.76
COC(C(=O)[O-])C(=O)N(CC[NH+](C)C)CC1=CC=CC(F)=C1	REAL300004285597	0	43	0.0	-59.80	341.83	8.65	-51.15
C[NH+](C)CCN(CC1=CC=CC(F)=C1)C(=O)[C@@]1(C)C[C@H]1C(=O)[O-]	REAL300004285598	0	46	0.0	-69.88	355.03	9.85	-60.03
CC1=C(C(=O)N(CC[NH+](C)C)CC2=CC=CC(F)=C2)C=C(C(=O)[O-])S1	REAL300004285599	0	46	0.0	-58.44	384.58	10.98	-47.46
C[NH+](C)CCN(CC1=CC=CC(F)=C1)C(=O)CCC1=CC=CN=C1C(=O)[O-]	REAL300004285600	0	51	0.0	-67.18	409.60	11.05	-56.13
C[NH+](C)CCN(CC1=CC=CC(F)=C1)C(=O)/C=C/C1=CC=C(C(=O)[O-])C=C1	REAL300004285601	0	50	0.0	-84.76	412.01	12.83	-71.93
C[NH+](C)CCN(CC1=CC=CC(F)=C1)C(=O)C1=CC2=C(N1)C(C(=O)[O-])=CS2	REAL300004285602	0	47	0.0	-54.18	390.50	11.23	-42.95
C[NH+](C)CCN(CC1=CC=CC(F)=C1)C(=O)C1=CC2=C(C=C(C(=O)[O-])S2)N1	REAL300004285603	0	47	0.0	-78.08	392.18	11.38	-66.70
C[NH+](C)CCN(CC1=CC=CC(F)=C1)C(=O)C1=CC2=C(N1)C(C(=O)[O-])=CO2	REAL300004285604	0	47	0.0	-53.51	384.78	10.32	-43.19
CC1=C(C(=O)[O-])C=CC=C1C(=O)N(CC[NH+](C)C)CC1=CC=CC(F)=C1	REAL300004285605	0	49	0.0	-74.27	390.45	11.83	-62.44
C[NH+](C)CCN(CC1=CC=CC(F)=C1)C(=O)C=CC1=CC=C(C(=O)[O-])N=C1	REAL300004285606	0	49	0.0	-83.67	407.77	11.05	-72.62
C[NH+](C)CCN(CC1=CC=CC(F)=C1)C(=O)C1=CC(C(=O)[O-])=CS1	REAL300004285607	0	43	0.0	-90.00	360.05	9.92	-80.08
C[NH+](C)CCN(CC1=CC=CC(F)=C1)C(=O)[C@@H]1[C@H]2CC[C@H](O2)[C@@H]1C(=O)[O-]	REAL300004285608	0	51	0.0	-73.41	389.38	10.21	-63.20
C[NH+](C)CCN(CC1=CC=CC(F)=C1)C(=O)C1=CC=CC2=C(C(=O)[O-])C=CC=C12	REAL300004285609	0	52	0.0	-76.24	417.98	13.42	-62.82
CC(C)[C@]1(C(=O)N(CC[NH+](C)C)CC2=CC=CC(F)=C2)C[C@H]1C(=O)[O-]	REAL300004285610	0	52	0.0	-59.62	392.96	11.11	-48.51
CC1=CC(C(=O)[O-])=CC=C1CC(=O)N(CC[NH+](C)C)CC1=CC=CC(F)=C1	REAL300004285611	0	52	0.0	-99.27	417.86	12.75	-86.52
C[NH+](C)CCN(CC1=CC=CC(F)=C1)C(=O)CC1=CC(C(=O)[O-])=CS1	REAL300004285612	0	46	0.0	-89.35	392.69	11.39	-77.96
C[NH+](C)CCN(CC1=CC=CC(F)=C1)C(=O)CC1=CC=C(C(=O)[O-])C(F)=C1	REAL300004285613	0	49	0.0	-99.78	405.69	12.29	-87.49
C[NH+](C)CCN(CC1=CC=CC(F)=C1)C(=O)[C@H]1[C@@H](C(=O)[O-])C1(C)C	REAL300004285614	0	49	0.0	-84.94	377.69	10.89	-74.05
CN1CCCC2=CC(CNC(=O)C[N@@H+]3CCCC(C(=O)[O-])C3)=CC=C21	REAL300004285693	0	52	0.0	-47.26	384.66	7.96	-39.30
CN1CCCC2=CC(CNC(=O)C[N@H+]3CCCC(C(=O)[O-])C3)=CC=C21	REAL300004285693	1	52	0.0	-48.80	390.86	7.97	-40.83
COC1=CC=CC(CNC(=O)C[N@@H+]2CCCC(C(=O)[O-])C2)=N1	REAL300004285788	0	43	0.0	-47.73	337.68	4.04	-43.69
COC1=CC=CC(CNC(=O)C[N@H+]2CCCC(C(=O)[O-])C2)=N1	REAL300004285788	1	43	0.0	-50.48	343.88	4.06	-46.42
NS(=O)(=O)CC1=CC=CC(NC(=O)C[N@@H+]2CCCC(C(=O)[O-])C2)=C1	REAL300004285898	0	45	0.0	-60.21	368.06	2.97	-57.24
NS(=O)(=O)CC1=CC=CC(NC(=O)C[N@H+]2CCCC(C(=O)[O-])C2)=C1	REAL300004285898	1	45	0.0	-59.91	363.01	2.96	-56.95
O=C([O-])C1CCC[N@H+](CC(=O)NCCCNC2=CC=CC=C2)C1	REAL300004286008	0	48	0.0	-50.89	373.32	7.12	-43.77
O=C([O-])C1CCC[N@@H+](CC(=O)NCCCNC2=CC=CC=C2)C1	REAL300004286008	1	48	0.0	-50.23	372.68	7.10	-43.13
O=C([O-])C1=CC=C(C(=O)NC2=CC=C(C[NH+]3CCCCCC3)C=C2)C=C1	REAL300004286069	0	50	0.0	-75.79	378.42	10.99	-64.80
O=C([O-])COC1=CC=CC(C(=O)NC2=CC=C(C[NH+]3CCCCCC3)C=C2)=C1	REAL300004286070	0	54	0.0	-81.73	409.21	11.28	-70.45
O=C([O-])C1=CC=CC(C(=O)NC2=CC=C(C[NH+]3CCCCCC3)C=C2)=C1	REAL300004286071	0	50	0.0	-84.86	378.42	11.00	-73.86
O=C([O-])C1=CC=C(C(=O)NC2=CC=C(C[NH+]3CCCCCC3)C=C2)S1	REAL300004286072	0	47	0.0	-71.41	372.42	10.18	-61.23
O=C([O-])C1=CC=CC(C(=O)NC2=CC=C(C[NH+]3CCCCCC3)C=C2)=N1	REAL300004286073	0	49	0.0	-70.80	376.52	9.28	-61.52
O=C([O-])C1=CC=C(CCC(=O)NC2=CC=C(C[NH+]3CCCCCC3)C=C2)C=C1	REAL300004286074	0	56	0.0	-80.45	424.20	12.50	-67.95
O=C([O-])C1=CC(C(=O)NC2=CC=C(C[NH+]3CCCCCC3)C=C2)=CC=N1	REAL300004286075	0	49	0.0	-86.93	374.50	9.23	-77.70
O=C([O-])C1=CC=C(C=CC(=O)NC2=CC=C(C[NH+]3CCCCCC3)C=C2)C=C1	REAL300004286076	0	54	0.0	-79.91	412.63	12.20	-67.71
O=C([O-])C1=CC(C(=O)NC2=CC=C(C[NH+]3CCCCCC3)C=C2)=CC([N+](=O)[O-])=C1	REAL300004286077	0	52	0.0	-75.21	406.57	11.66	-63.55
O=C([O-])C1=CC(C(=O)NC2=CC=C(C[NH+]3CCCCCC3)C=C2)=CC([N+](=O)[O-])=C1	REAL300004286078	0	52	0.0	-75.21	406.57	11.66	-63.55
O=C([O-])C1=CC=CC=C1CCC(=O)NC1=CC=C(C[NH+]2CCCCCC2)C=C1	REAL300004286079	0	56	0.0	-75.42	415.81	12.22	-63.20
O=C([O-])C1=CC(CC(=O)NC2=CC=C(C[NH+]3CCCCCC3)C=C2)=CC=C1	REAL300004286080	0	53	0.0	-84.00	403.08	11.67	-72.33
O=C([O-])C1(C(=O)NC2=CC=C(C[NH+]3CCCCCC3)C=C2)CC1	REAL300004286081	0	47	0.0	-64.95	350.59	9.52	-55.43
O=C([O-])C1CCCC(C(=O)NC2=CC=C(C[NH+]3CCCCCC3)C=C2)C1	REAL300004286082	0	56	0.0	-83.01	397.80	11.07	-71.94
O=C([O-])C1=CC=C(C(=O)NC2=CC=C(C[NH+]3CCCCCC3)C=C2)C=N1	REAL300004286083	0	49	0.0	-76.88	374.28	9.22	-67.66
O=C([O-])C1=CC=C(C(=O)NC2=CC=C(C[NH+]3CCCCCC3)C=C2)N=C1	REAL300004286084	0	49	0.0	-68.86	375.53	9.28	-59.58
CC(C)(CC(=O)[O-])CC(=O)NC1=CC=C(C[NH+]2CCCCCC2)C=C1	REAL300004286085	0	55	0.0	-73.89	388.82	10.80	-63.09
O=C([O-])C1=CC=C(C(=O)NC2=CC=C(C[NH+]3CCCCCC3)C=C2)C(F)=C1	REAL300004286086	0	50	0.0	-76.19	382.93	11.06	-65.13
O=C([O-])C1=CN=C(C(=O)NC2=CC=C(C[NH+]3CCCCCC3)C=C2)C=N1	REAL300004286087	0	48	0.0	-70.73	371.39	7.41	-63.32
O=C([O-])[C@H]1CC[C@H](C(=O)NC2=CC=C(C[NH+]3CCCCCC3)C=C2)CC1	REAL300004286088	0	56	0.0	-75.14	402.76	11.21	-63.93
O=C([O-])C1CCC(C(=O)NC2=CC=C(C[NH+]3CCCCCC3)C=C2)CC1	REAL300004286089	0	56	0.0	-75.94	404.32	11.22	-64.72
O=C([O-])C1=CC=C(CC(=O)NC2=CC=C(C[NH+]3CCCCCC3)C=C2)C=C1	REAL300004286090	0	53	0.0	-85.03	402.80	11.69	-73.34
O=C([O-])C1=CN(CC(=O)NC2=CC=C(C[NH+]3CCCCCC3)C=C2)N=N1	REAL300004286091	0	49	0.0	-87.24	380.23	7.66	-79.58
CC1=NC(C(=O)NC2=CC=C(C[NH+]3CCCCCC3)C=C2)=CC=C1C(=O)[O-]	REAL300004286092	0	52	0.0	-68.84	392.13	9.79	-59.05
O=C([O-])C1=CC=C(C(=O)NC2=CC=C(C[NH+]3CCCCCC3)C=C2)C=C1	REAL300004286093	0	50	0.0	-75.79	378.42	10.99	-64.80
O=C([O-])[C@@H]1CC[C@H](C(=O)NC2=CC=C(C[NH+]3CCCCCC3)C=C2)C1	REAL300004286094	0	53	0.0	-80.30	386.12	10.59	-69.71
O=C([O-])CC1=CC=CC(C(=O)NC2=CC=C(C[NH+]3CCCCCC3)C=C2)=C1	REAL300004286095	0	53	0.0	-79.22	400.60	11.76	-67.46
O=C([O-])CC1=C(C(=O)NC2=CC=C(C[NH+]3CCCCCC3)C=C2)C=CO1	REAL300004286096	0	50	0.0	-78.50	380.89	9.92	-68.58
O=C([O-])C1=CC=NC(C(=O)NC2=CC=C(C[NH+]3CCCCCC3)C=C2)=C1	REAL300004286097	0	49	0.0	-75.23	376.00	9.29	-65.94
O=C([O-])C12CC(C(=O)NC3=CC=C(C[NH+]4CCCCCC4)C=C3)(C1)C2	REAL300004286098	0	51	0.0	-74.99	381.80	10.58	-64.41
O=C([O-])C1(C(=O)NC2=CC=C(C[NH+]3CCCCCC3)C=C2)CCC1	REAL300004286099	0	50	0.0	-64.63	365.44	10.05	-54.58
CC(C)(C(=O)[O-])C(=O)NC1=CC=C(C[NH+]2CCCCCC2)C=C1	REAL300004286100	0	49	0.0	-77.91	358.05	10.10	-67.81
O=C([O-])C1CCC(CC(=O)NC2=CC=C(C[NH+]3CCCCCC3)C=C2)CC1	REAL300004286101	0	59	0.0	-79.34	423.23	11.93	-67.41
O=C([O-])C12CCC(C(=O)NC3=CC=C(C[NH+]4CCCCCC4)C=C3)(CC1)C2	REAL300004286102	0	57	0.0	-82.28	412.02	11.40	-70.88
O=C([O-])C12CCC(C(=O)NC3=CC=C(C[NH+]4CCCCCC4)C=C3)(CC1)CC2	REAL300004286103	0	60	0.0	-77.12	423.26	12.27	-64.85
CC(C)(CC(=O)[O-])CC(=O)NC1=CC=C(C[NH+]2CCCCCC2)C=C1	REAL300004286104	0	55	0.0	-73.89	388.82	10.80	-63.09
O=C([O-])CCCC(=O)NC1=CC=C(C[NH+]2CCCCCC2)C=C1	REAL300004286105	0	49	0.0	-77.60	366.47	9.98	-67.62
CC(CC(=O)[O-])CC(=O)NC1=CC=C(C[NH+]2CCCCCC2)C=C1	REAL300004286106	0	52	0.0	-76.15	379.07	10.42	-65.73
O=C([O-])C1=C2N=CC=C(C(=O)NC3=CC=C(C[NH+]4CCCCCC4)C=C3)N2N=C1	REAL300004286107	0	52	0.0	-82.11	400.28	10.30	-71.81
O=C([O-])C1(C(=O)NC2=CC=C(C[NH+]3CCCCCC3)C=C2)CCCC1	REAL300004286108	0	53	0.0	-67.57	382.60	10.59	-56.98
CC1=C(C(=O)NC2=CC=C(C[NH+]3CCCCCC3)C=C2)C=C(C(=O)[O-])O1	REAL300004286109	0	50	0.0	-72.12	381.55	10.16	-61.96
CC1=C(C(=O)[O-])OC(C(=O)NC2=CC=C(C[NH+]3CCCCCC3)C=C2)=C1	REAL300004286110	0	50	0.0	-69.47	382.48	9.99	-59.48
O=C([O-])C1=CN(CC(=O)NC2=CC=C(C[NH+]3CCCCCC3)C=C2)N=C1	REAL300004286111	0	50	0.0	-83.77	385.15	9.15	-74.62
O=C([O-])C=CC1=CC=C(C(=O)NC2=CC=C(C[NH+]3CCCCCC3)C=C2)O1	REAL300004286112	0	51	0.0	-72.01	397.95	10.57	-61.44
O=C([O-])C1(C(=O)NC2=CC=C(C[NH+]3CCCCCC3)C=C2)CC2(CCC2)C1	REAL300004286113	0	57	0.0	-65.06	409.08	11.65	-53.41
O=C([O-])COC1=CC=C(C(=O)NC2=CC=C(C[NH+]3CCCCCC3)C=C2)C=C1	REAL300004286114	0	54	0.0	-75.78	409.14	11.29	-64.49
O=C([O-])CSCCC(=O)NC1=CC=C(C[NH+]2CCCCCC2)C=C1	REAL300004286115	0	50	0.0	-73.36	389.49	10.56	-62.80
O=C([O-])C1=CC=C(C(=O)NC2=CC=C(C[NH+]3CCCCCC3)C=C2)N=C1	REAL300004286116	0	49	0.0	-68.86	375.53	9.28	-59.58
O=C([O-])COCC(=O)NC1=CC=C(C[NH+]2CCCCCC2)C=C1	REAL300004286117	0	47	0.0	-80.01	358.59	9.15	-70.86
CN1N=C(C(=O)[O-])C=C1C(=O)NC1=CC=C(C[NH+]2CCCCCC2)C=C1	REAL300004286118	0	50	0.0	-76.62	380.83	8.67	-67.95
C[C@@H]1C[C@H](C(=O)NC2=CC=C(C[NH+]3CCCCCC3)C=C2)O[C@H]1C(=O)[O-]	REAL300004286119	0	54	0.0	-81.32	400.72	10.43	-70.89
CC(C)(CCC(=O)[O-])C(=O)NC1=CC=C(C[NH+]2CCCCCC2)C=C1	REAL300004286120	0	55	0.0	-79.49	396.42	10.55	-68.94
O=C([O-])CC1=CC=C(C(=O)NC2=CC=C(C[NH+]3CCCCCC3)C=C2)C=C1	REAL300004286121	0	53	0.0	-73.82	400.32	11.78	-62.04
O=C([O-])C=CC1=CC=C(C(=O)NC2=CC=C(C[NH+]3CCCCCC3)C=C2)C=C1	REAL300004286122	0	54	0.0	-77.69	410.21	12.30	-65.39
O=C([O-])C1=COC(C=CC(=O)NC2=CC=C(C[NH+]3CCCCCC3)C=C2)=C1	REAL300004286123	0	51	0.0	-76.35	397.18	10.47	-65.88
O=C([O-])CCC1=CC=CC=C1C(=O)NC1=CC=C(C[NH+]2CCCCCC2)C=C1	REAL300004286124	0	56	0.0	-78.01	412.83	12.50	-65.51
O=C([O-])C1=CC=C(C=CC(=O)NC2=CC=C(C[NH+]3CCCCCC3)C=C2)O1	REAL300004286125	0	51	0.0	-74.00	398.99	10.80	-63.20
O=C([O-])[C@@H]1CC[C@H](C(=O)NC2=CC=C(C[NH+]3CCCCCC3)C=C2)C1	REAL300004286126	0	53	0.0	-80.30	386.12	10.59	-69.71
CC1=CC=C(C(=O)NC2=CC=C(C[NH+]3CCCCCC3)C=C2)C=C1C(=O)[O-]	REAL300004286127	0	53	0.0	-84.39	394.46	11.52	-72.87
O=C([O-])C1=CN=CC(C(=O)NC2=CC=C(C[NH+]3CCCCCC3)C=C2)=C1	REAL300004286128	0	49	0.0	-77.19	373.31	9.21	-67.98
CC1=NC=C(C(=O)[O-])C=C1C(=O)NC1=CC=C(C[NH+]2CCCCCC2)C=C1	REAL300004286129	0	52	0.0	-67.23	389.78	9.87	-57.36
O=C([O-])C1=NN(CC(=O)NC2=CC=C(C[NH+]3CCCCCC3)C=C2)C=C1	REAL300004286130	0	50	0.0	-94.27	384.49	9.17	-85.10
O=C([O-])C1=NN(CCCC(=O)NC2=CC=C(C[NH+]3CCCCCC3)C=C2)C=C1	REAL300004286131	0	56	0.0	-93.79	427.82	10.55	-83.24
O=C([O-])[C@@H]1CC[C@@H]1C(=O)NC1=CC=C(C[NH+]2CCCCCC2)C=C1	REAL300004286132	0	50	0.0	-71.88	366.22	9.84	-62.04
O=C([O-])CC[C@@H]1CC[C@H](C(=O)NC2=CC=C(C[NH+]3CCCCCC3)C=C2)O1	REAL300004286133	0	57	0.0	-81.31	421.98	10.87	-70.44
O=C([O-])[C@@H]1CO[C@H](CCC(=O)NC2=CC=C(C[NH+]3CCCCCC3)C=C2)C1	REAL300004286134	0	57	0.0	-76.06	421.16	9.82	-66.24
O=C([O-])[C@@H]1CC[C@@H]1C(=O)NC1=CC=C(C[NH+]2CCCCCC2)C=C1	REAL300004286135	0	50	0.0	-71.88	366.22	9.84	-62.04
CC1=C(C(=O)NC2=CC=C(C[NH+]3CCCCCC3)C=C2)OC(C(=O)[O-])=C1	REAL300004286136	0	50	0.0	-69.34	382.64	10.08	-59.26
O=C([O-])[C@H]1C2C=CC(CC2)[C@H]1C(=O)NC1=CC=C(C[NH+]2CCCCCC2)C=C1	REAL300004286137	0	58	0.0	-56.20	399.98	12.30	-43.90
CC(C)C(C(=O)[O-])C(=O)NC1=CC=C(C[NH+]2CCCCCC2)C=C1	REAL300004286138	0	52	0.0	-67.41	380.64	10.39	-57.02
O=C([O-])[C@@H]1CCCC[C@@H]1C(=O)NC1=CC=C(C[NH+]2CCCCCC2)C=C1	REAL300004286139	0	56	0.0	-79.00	394.45	11.48	-67.52
O=C([O-])C1CCCN(CC(=O)NC2=CC=C(C[NH+]3CCCCCC3)C=C2)C1	REAL300004286140	1	58	0.0	-74.26	417.59	9.03	-65.23
O=C([O-])C1(C(=O)NC2=CC=C(C[NH+]3CCCCCC3)C=C2)CC1C1=CC=CC=C1	REAL300004286141	0	57	0.0	-63.06	417.96	12.81	-50.25
O=C([O-])C1CC12CC(C(=O)NC1=CC=C(C[NH+]3CCCCCC3)C=C1)C2	REAL300004286142	0	54	0.0	-76.82	399.48	11.33	-65.49
O=C([O-])[C@H]1C[C@@H](C(=O)NC2=CC=C(C[NH+]3CCCCCC3)C=C2)C1	REAL300004286143	0	50	0.0	-77.97	370.72	10.02	-67.95
CC(C)[C@@]1(C(=O)[O-])C[C@@H]1C(=O)NC1=CC=C(C[NH+]2CCCCCC2)C=C1	REAL300004286144	0	56	0.0	-86.17	406.21	12.02	-74.15
CC1=CC=C(C(=O)[O-])C=C1C(=O)NC1=CC=C(C[NH+]2CCCCCC2)C=C1	REAL300004286145	0	53	0.0	-69.90	393.98	11.69	-58.21
CC1(C(=O)[O-])CC(C(=O)NC2=CC=C(C[NH+]3CCCCCC3)C=C2)C1	REAL300004286146	0	53	0.0	-74.62	383.36	10.25	-64.37
O=C([O-])C1=C(C(=O)NC2=CC=C(C[NH+]3CCCCCC3)C=C2)C=CS1	REAL300004286147	0	47	0.0	-83.31	365.50	10.86	-72.45
O=C([O-])C1=NNC(C(=O)NC2=CC=C(C[NH+]3CCCCCC3)C=C2)=C1	REAL300004286148	0	47	0.0	-80.06	362.00	7.44	-72.62
O=C([O-])C1=CC(C(=O)NC2=CC=C(C[NH+]3CCCCCC3)C=C2)=NN1	REAL300004286148	1	47	0.0	-69.01	363.49	7.36	-61.65
CC1=C(C(=O)[O-])C=NC=C1C(=O)NC1=CC=C(C[NH+]2CCCCCC2)C=C1	REAL300004286149	0	52	0.0	-74.80	383.81	9.78	-65.02
CCCC(C(=O)[O-])C(=O)NC1=CC=C(C[NH+]2CCCCCC2)C=C1	REAL300004286150	0	52	0.0	-67.44	385.84	10.58	-56.86
CC1=CC(C(=O)[O-])=CC=C1C(=O)NC1=CC=C(C[NH+]2CCCCCC2)C=C1	REAL300004286151	0	53	0.0	-76.36	394.49	11.68	-64.68
O=C([O-])C1=CC=C(C(=O)NC2=CC=C(C[NH+]3CCCCCC3)C=C2)C(Cl)=C1	REAL300004286152	0	50	0.0	-74.66	390.89	11.50	-63.16
O=C([O-])C1CC2(C1)CC(C(=O)NC1=CC=C(C[NH+]3CCCCCC3)C=C1)C2	REAL300004286153	0	57	0.0	-77.77	419.37	11.86	-65.91
COC1=CC(C(=O)[O-])=NC(C(=O)NC2=CC=C(C[NH+]3CCCCCC3)C=C2)=C1	REAL300004286154	0	53	0.0	-68.11	406.27	8.59	-59.52
CN1C(C(=O)[O-])=CC=C1C(=O)NC1=CC=C(C[NH+]2CCCCCC2)C=C1	REAL300004286155	0	51	0.0	-76.34	380.99	10.21	-66.13
O=C([O-])C1(C(=O)NC2=CC=C(C[NH+]3CCCCCC3)C=C2)CC=CC1	REAL300004286156	0	51	0.0	-65.64	376.09	10.87	-54.77
O=C([O-])CCC1=CC=C(C(=O)NC2=CC=C(C[NH+]3CCCCCC3)C=C2)C=C1	REAL300004286157	0	56	0.0	-75.25	421.72	12.59	-62.66
CC1=C(C(=O)[O-])C(C(=O)NC2=CC=C(C[NH+]3CCCCCC3)C=C2)=NN1	REAL300004286158	0	50	0.0	-79.69	376.31	8.85	-70.84
O=C([O-])CC1(CC(=O)NC2=CC=C(C[NH+]3CCCCCC3)C=C2)CC1	REAL300004286159	0	53	0.0	-72.32	389.44	10.74	-61.58
O=C([O-])C1=NC(C(=O)NC2=CC=C(C[NH+]3CCCCCC3)C=C2)=CS1	REAL300004286160	0	46	0.0	-67.23	368.09	8.14	-59.09
COC(C(=O)[O-])C(=O)NC1=CC=C(C[NH+]2CCCCCC2)C=C1	REAL300004286161	0	47	0.0	-68.59	355.45	8.97	-59.62
C[C@]1(C(=O)NC2=CC=C(C[NH+]3CCCCCC3)C=C2)C[C@H]1C(=O)[O-]	REAL300004286162	0	50	0.0	-82.97	367.76	10.98	-71.99
CC1=C(C(=O)NC2=CC=C(C[NH+]3CCCCCC3)C=C2)C=C(C(=O)[O-])S1	REAL300004286163	0	50	0.0	-70.02	388.56	10.88	-59.14
CC1=C(C(=O)[O-])C=CC(F)=C1C(=O)NC1=CC=C(C[NH+]2CCCCCC2)C=C1	REAL300004286164	0	53	0.0	-71.50	406.39	11.40	-60.10
O=C([O-])C1=NC=CC=C1CCC(=O)NC1=CC=C(C[NH+]2CCCCCC2)C=C1	REAL300004286165	0	55	0.0	-80.32	411.99	10.46	-69.86
O=C([O-])C12CC(C(=O)NC3=CC=C(C[NH+]4CCCCCC4)C=C3)(C1)OC2	REAL300004286166	0	52	0.0	-71.90	388.96	8.51	-63.39
O=C([O-])C1=CC=C(/C=C/C(=O)NC2=CC=C(C[NH+]3CCCCCC3)C=C2)C=C1	REAL300004286167	0	54	0.0	-79.91	412.63	12.20	-67.71
CC1CC1(C(=O)[O-])C(=O)NC1=CC=C(C[NH+]2CCCCCC2)C=C1	REAL300004286168	0	50	0.0	-64.34	364.51	10.26	-54.08
O=C([O-])C1(C(=O)NC2=CC=C(C[NH+]3CCCCCC3)C=C2)CC2(CCC2)C1	REAL300004286169	0	57	0.0	-65.06	409.08	11.65	-53.41
CN1N=CC(C(=O)[O-])=C1C(=O)NC1=CC=C(C[NH+]2CCCCCC2)C=C1	REAL300004286170	0	50	0.0	-72.74	384.41	8.45	-64.29
O=C([O-])C1=CSC2=C1NC(C(=O)NC1=CC=C(C[NH+]3CCCCCC3)C=C1)=C2	REAL300004286171	0	51	0.0	-71.18	403.58	10.02	-61.16
O=C([O-])C1=CC2=C(C=C(C(=O)NC3=CC=C(C[NH+]4CCCCCC4)C=C3)N2)S1	REAL300004286172	0	51	0.0	-77.35	403.76	10.15	-67.20
O=C([O-])C1=COC2=C1NC(C(=O)NC1=CC=C(C[NH+]3CCCCCC3)C=C1)=C2	REAL300004286173	0	51	0.0	-71.76	394.66	9.17	-62.59
CC1=C(C(=O)[O-])C=CC=C1C(=O)NC1=CC=C(C[NH+]2CCCCCC2)C=C1	REAL300004286174	0	53	0.0	-80.42	388.48	11.55	-68.87
O=C([O-])C1=CC=C(C=CC(=O)NC2=CC=C(C[NH+]3CCCCCC3)C=C2)C=N1	REAL300004286175	0	53	0.0	-81.65	408.41	10.42	-71.23
C=C1CCC1(C(=O)[O-])C(=O)NC1=CC=C(C[NH+]2CCCCCC2)C=C1	REAL300004286176	0	51	0.0	-66.87	378.09	10.43	-56.44
O=C([O-])C1=CSC(C(=O)NC2=CC=C(C[NH+]3CCCCCC3)C=C2)=C1	REAL300004286177	0	47	0.0	-80.31	371.36	10.04	-70.27
O=C([O-])[C@H]1[C@@H]2CC[C@@H](O2)[C@H]1C(=O)NC1=CC=C(C[NH+]2CCCCCC2)C=C1	REAL300004286178	0	55	0.0	-74.96	398.37	9.36	-65.60
CC(C)[C@]1(C(=O)NC2=CC=C(C[NH+]3CCCCCC3)C=C2)C[C@H]1C(=O)[O-]	REAL300004286179	0	56	0.0	-78.06	409.40	11.44	-66.62
CC1=CC(C(=O)[O-])=CC=C1CC(=O)NC1=CC=C(C[NH+]2CCCCCC2)C=C1	REAL300004286180	0	56	0.0	-86.17	419.78	12.14	-74.03
O=C([O-])C1=CSC(CC(=O)NC2=CC=C(C[NH+]3CCCCCC3)C=C2)=C1	REAL300004286181	0	50	0.0	-82.91	394.63	10.82	-72.09
O=C([O-])C1=CC=C(CC(=O)NC2=CC=C(C[NH+]3CCCCCC3)C=C2)C=C1F	REAL300004286182	0	53	0.0	-87.71	407.62	11.70	-76.01
CC1(C)[C@H](C(=O)[O-])[C@@H]1C(=O)NC1=CC=C(C[NH+]2CCCCCC2)C=C1	REAL300004286183	0	53	0.0	-72.42	385.27	10.56	-61.86
O=C([O-])C12CCC(C(=O)NC3=CC=C(C[NH+]4CCCCCC4)C=C3)(CC1)CC2	REAL300004286184	0	60	0.0	-77.12	423.26	12.27	-64.85
O=C([O-])C1CCC[N@H+](CC(=O)NCC2=NC=CN2C(F)F)C1	REAL300004286234	0	40	0.0	-52.94	326.07	5.76	-47.18
O=C([O-])C1CCC[N@@H+](CC(=O)NCC2=NC=CN2C(F)F)C1	REAL300004286234	1	40	0.0	-48.02	320.61	5.87	-42.15
CC(C)(C)C(CCO)NC(=O)C[N@@H+]1CCCC(C(=O)[O-])C1	REAL300004286293	0	49	0.0	-48.87	354.74	4.60	-44.27
CC(C)(C)C(CCO)NC(=O)C[N@H+]1CCCC(C(=O)[O-])C1	REAL300004286293	1	49	0.0	-48.34	349.28	4.63	-43.71
CC(CNC(=O)C1=CC=C(C(=O)[O-])C=C1)[N@@H+]1CCC2=CC=CC=C2C1	REAL300004286342	0	47	0.0	-78.30	363.33	10.02	-68.28
CC(CNC(=O)C1=CC=C(C(=O)[O-])C=C1)[N@H+]1CCC2=CC=CC=C2C1	REAL300004286342	1	47	0.0	-77.82	364.87	10.45	-67.37
CC(CNC(=O)C1=CC=CC(OCC(=O)[O-])=C1)[N@@H+]1CCC2=CC=CC=C2C1	REAL300004286343	0	51	0.0	-84.45	394.54	10.39	-74.06
CC(CNC(=O)C1=CC=CC(OCC(=O)[O-])=C1)[N@H+]1CCC2=CC=CC=C2C1	REAL300004286343	1	51	0.0	-84.46	394.66	10.41	-74.05
CC(CNC(=O)C1=CC=CC(C(=O)[O-])=C1)[N@@H+]1CCC2=CC=CC=C2C1	REAL300004286344	0	47	0.0	-88.86	363.49	10.05	-78.81
CC(CNC(=O)C1=CC=CC(C(=O)[O-])=C1)[N@H+]1CCC2=CC=CC=C2C1	REAL300004286344	1	47	0.0	-88.92	363.46	10.04	-78.88
CC(CNC(=O)C1=CC=C(C(=O)[O-])S1)[N@@H+]1CCC2=CC=CC=C2C1	REAL300004286345	1	44	0.0	-68.01	357.77	9.22	-58.79
CC(CNC(=O)C1=CC=C(C(=O)[O-])S1)[N@H+]1CCC2=CC=CC=C2C1	REAL300004286345	1	44	0.0	-68.13	357.72	9.19	-58.94
CC(CNC(=O)C1=CC=CC(C(=O)[O-])=N1)[N@@H+]1CCC2=CC=CC=C2C1	REAL300004286346	0	46	0.0	-58.86	362.94	8.70	-50.16
CC(CNC(=O)C1=CC=CC(C(=O)[O-])=N1)[N@H+]1CCC2=CC=CC=C2C1	REAL300004286346	1	46	0.0	-57.04	361.30	8.38	-48.66
CC(CNC(=O)C1=CC=CC=C1SC(C)C(=O)[O-])[N@@H+]1CCC2=CC=CC=C2C1	REAL300004286347	0	54	0.0	-86.00	416.07	11.83	-74.17
CC(CNC(=O)C1=CC=CC=C1SC(C)C(=O)[O-])[N@H+]1CCC2=CC=CC=C2C1	REAL300004286347	1	54	0.0	-81.22	418.29	11.95	-69.27
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CC(CNC(=O)CC(C)(C)CC(=O)[O-])[N@@H+]1CCC2=C(C=CS2)C1	REAL300004286529	1	49	0.0	-76.10	363.57	8.60	-67.50
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CC(CNC(=O)CCCC(=O)[O-])[N@@H+]1CCC2=C(C=CS2)C1	REAL300004286530	1	43	0.0	-77.85	340.64	7.81	-70.04
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CC(CC(=O)[O-])CC(=O)NCC(C)[N@@H+]1CCC2=C(C=CS2)C1	REAL300004286531	1	46	0.0	-76.54	353.58	8.27	-68.27
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CC(CNC(=O)C1(C(=O)[O-])CCCC1)[N@@H+]1CCC2=C(C=CS2)C1	REAL300004286534	1	47	0.0	-54.39	356.02	8.86	-45.53
CC(CNC(=O)C1(C(=O)[O-])CCCC1)[N@H+]1CCC2=C(C=CS2)C1	REAL300004286534	1	47	0.0	-53.94	358.07	8.89	-45.05
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CC(CNC(=O)CN1C=C(C(=O)[O-])C=N1)[N@@H+]1CCC2=C(C=CS2)C1	REAL300004286537	1	44	0.0	-85.74	360.89	7.37	-78.37
CC(CNC(=O)CN1C=C(C(=O)[O-])C=N1)[N@H+]1CCC2=C(C=CS2)C1	REAL300004286537	1	44	0.0	-85.96	360.92	7.39	-78.57
CC(CNC(=O)C1=CC=C(C=CC(=O)[O-])O1)[N@@H+]1CCC2=C(C=CS2)C1	REAL300004286538	1	45	0.0	-66.89	373.69	8.76	-58.13
CC(CNC(=O)C1=CC=C(C=CC(=O)[O-])O1)[N@H+]1CCC2=C(C=CS2)C1	REAL300004286538	1	45	0.0	-66.91	373.62	8.73	-58.18
CC(CNC(=O)C1(C(=O)[O-])CC2(CCC2)C1)[N@@H+]1CCC2=C(C=CS2)C1	REAL300004286539	1	51	0.0	-50.48	385.23	9.88	-40.60
CC(CNC(=O)C1(C(=O)[O-])CC2(CCC2)C1)[N@H+]1CCC2=C(C=CS2)C1	REAL300004286539	1	51	0.0	-52.30	389.51	9.94	-42.36
CC(CNC(=O)C1=CC=C(OCC(=O)[O-])C=C1)[N@@H+]1CCC2=C(C=CS2)C1	REAL300004286540	1	48	0.0	-78.06	385.09	9.52	-68.54
CC(CNC(=O)C1=CC=C(OCC(=O)[O-])C=C1)[N@H+]1CCC2=C(C=CS2)C1	REAL300004286540	1	48	0.0	-78.20	384.89	9.52	-68.68
CC(CNC(=O)CCSCC(=O)[O-])[N@@H+]1CCC2=C(C=CS2)C1	REAL300004286541	1	44	0.0	-74.04	364.01	8.42	-65.62
CC(CNC(=O)CCSCC(=O)[O-])[N@H+]1CCC2=C(C=CS2)C1	REAL300004286541	1	44	0.0	-74.02	364.03	8.44	-65.58
CC(CNC(=O)C1=CC=C(C(=O)[O-])C=N1)[N@@H+]1CCC2=C(C=CS2)C1	REAL300004286542	1	43	0.0	-65.79	351.54	7.44	-58.35
CC(CNC(=O)C1=CC=C(C(=O)[O-])C=N1)[N@H+]1CCC2=C(C=CS2)C1	REAL300004286542	1	43	0.0	-66.41	352.74	7.83	-58.58
CC(CNC(=O)COCC(=O)[O-])[N@@H+]1CCC2=C(C=CS2)C1	REAL300004286543	1	41	0.0	-80.60	333.34	7.03	-73.57
CC(CNC(=O)COCC(=O)[O-])[N@H+]1CCC2=C(C=CS2)C1	REAL300004286543	1	41	0.0	-80.68	332.97	6.99	-73.69
CC(CNC(=O)C1=CC(C(=O)[O-])=NN1C)[N@@H+]1CCC2=C(C=CS2)C1	REAL300004286544	1	44	0.0	-73.73	356.21	6.89	-66.84
CC(CNC(=O)C1=CC(C(=O)[O-])=NN1C)[N@H+]1CCC2=C(C=CS2)C1	REAL300004286544	1	44	0.0	-74.63	357.50	7.25	-67.38
CC(CNC(=O)[C@H]1C[C@@H](C)[C@H](C(=O)[O-])O1)[N@@H+]1CCC2=C(C=CS2)C1	REAL300004286545	1	48	0.0	-83.23	377.71	9.09	-74.14
CC(CNC(=O)[C@H]1C[C@@H](C)[C@H](C(=O)[O-])O1)[N@H+]1CCC2=C(C=CS2)C1	REAL300004286545	1	48	0.0	-83.29	376.70	8.68	-74.61
CC(CNC(=O)C(C)(C)CCC(=O)[O-])[N@@H+]1CCC2=C(C=CS2)C1	REAL300004286546	1	49	0.0	-80.42	372.14	8.77	-71.65
CC(CNC(=O)C(C)(C)CCC(=O)[O-])[N@H+]1CCC2=C(C=CS2)C1	REAL300004286546	1	49	0.0	-81.85	372.00	8.69	-73.16
CC(CNC(=O)C1=CC=C(CC(=O)[O-])C=C1)[N@@H+]1CCC2=C(C=CS2)C1	REAL300004286547	1	47	0.0	-74.13	376.27	10.01	-64.12
CC(CNC(=O)C1=CC=C(CC(=O)[O-])C=C1)[N@H+]1CCC2=C(C=CS2)C1	REAL300004286547	1	47	0.0	-74.24	376.07	10.00	-64.24
CC(CNC(=O)C1=CC=C(C=CC(=O)[O-])C=C1)[N@@H+]1CCC2=C(C=CS2)C1	REAL300004286548	1	48	0.0	-80.05	386.16	10.52	-69.53
CC(CNC(=O)C1=CC=C(C=CC(=O)[O-])C=C1)[N@H+]1CCC2=C(C=CS2)C1	REAL300004286548	1	48	0.0	-80.20	385.97	10.53	-69.67
CC(CNC(=O)C=CC1=CC(C(=O)[O-])=CO1)[N@@H+]1CCC2=C(C=CS2)C1	REAL300004286549	0	45	0.0	-77.76	373.30	8.68	-69.08
CC(CNC(=O)C=CC1=CC(C(=O)[O-])=CO1)[N@H+]1CCC2=C(C=CS2)C1	REAL300004286549	1	45	0.0	-78.73	373.18	8.59	-70.14
CC(CNC(=O)C1=CC=CC=C1CCC(=O)[O-])[N@@H+]1CCC2=C(C=CS2)C1	REAL300004286550	1	50	0.0	-82.74	389.20	10.65	-72.09
CC(CNC(=O)C1=CC=CC=C1CCC(=O)[O-])[N@H+]1CCC2=C(C=CS2)C1	REAL300004286550	1	50	0.0	-80.82	389.46	10.81	-70.01
CC(CNC(=O)C=CC1=CC=C(C(=O)[O-])O1)[N@@H+]1CCC2=C(C=CS2)C1	REAL300004286551	0	45	0.0	-71.95	374.78	9.03	-62.92
CC(CNC(=O)C=CC1=CC=C(C(=O)[O-])O1)[N@H+]1CCC2=C(C=CS2)C1	REAL300004286551	1	45	0.0	-72.35	374.93	8.97	-63.38
CC(CNC(=O)[C@H]1CC[C@@H](C(=O)[O-])C1)[N@@H+]1CCC2=C(C=CS2)C1	REAL300004286552	1	47	0.0	-80.79	363.03	9.11	-71.68
CC(CNC(=O)[C@H]1CC[C@@H](C(=O)[O-])C1)[N@H+]1CCC2=C(C=CS2)C1	REAL300004286552	1	47	0.0	-82.30	363.80	9.11	-73.19
CC1=CC=C(C(=O)NCC(C)[N@@H+]2CCC3=C(C=CS3)C2)C=C1C(=O)[O-]	REAL300004286553	1	47	0.0	-88.37	373.81	9.83	-78.54
CC1=CC=C(C(=O)NCC(C)[N@H+]2CCC3=C(C=CS3)C2)C=C1C(=O)[O-]	REAL300004286553	1	47	0.0	-86.24	371.41	10.05	-76.19
CC(CNC(=O)C1=CN=CC(C(=O)[O-])=C1)[N@@H+]1CCC2=C(C=CS2)C1	REAL300004286554	1	43	0.0	-80.88	349.30	7.38	-73.50
CC(CNC(=O)C1=CN=CC(C(=O)[O-])=C1)[N@H+]1CCC2=C(C=CS2)C1	REAL300004286554	1	43	0.0	-79.60	350.50	7.77	-71.83
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CC1=NC=C(C(=O)[O-])C=C1C(=O)NCC(C)[N@H+]1CCC2=C(C=CS2)C1	REAL300004286555	1	46	0.0	-62.91	366.84	8.43	-54.48
CC(CNC(=O)CN1C=CC(C(=O)[O-])=N1)[N@@H+]1CCC2=C(C=CS2)C1	REAL300004286556	1	44	0.0	-94.97	360.27	7.39	-87.58
CC(CNC(=O)CN1C=CC(C(=O)[O-])=N1)[N@H+]1CCC2=C(C=CS2)C1	REAL300004286556	1	44	0.0	-96.76	360.28	7.41	-89.35
CC(CNC(=O)CCCN1C=CC(C(=O)[O-])=N1)[N@@H+]1CCC2=C(C=CS2)C1	REAL300004286557	1	50	0.0	-95.60	403.79	8.78	-86.82
CC(CNC(=O)CCCN1C=CC(C(=O)[O-])=N1)[N@H+]1CCC2=C(C=CS2)C1	REAL300004286557	1	50	0.0	-96.57	403.90	8.78	-87.79
CC(CNC(=O)[C@H]1CC[C@H]1C(=O)[O-])[N@@H+]1CCC2=C(C=CS2)C1	REAL300004286558	1	44	0.0	-61.78	343.60	8.42	-53.36
CC(CNC(=O)[C@H]1CC[C@H]1C(=O)[O-])[N@H+]1CCC2=C(C=CS2)C1	REAL300004286558	1	44	0.0	-56.48	342.41	8.38	-48.10
CC(CNC(=O)[C@H]1CC[C@@H](CCC(=O)[O-])O1)[N@@H+]1CCC2=C(C=CS2)C1	REAL300004286559	1	51	0.0	-85.72	398.16	9.13	-76.59
CC(CNC(=O)[C@H]1CC[C@@H](CCC(=O)[O-])O1)[N@H+]1CCC2=C(C=CS2)C1	REAL300004286559	1	51	0.0	-84.71	397.65	9.19	-75.52
CC(CNC(=O)CC[C@@H]1C[C@H](C(=O)[O-])CO1)[N@@H+]1CCC2=C(C=CS2)C1	REAL300004286560	1	51	0.0	-76.64	398.17	8.37	-68.27
CC(CNC(=O)CC[C@@H]1C[C@H](C(=O)[O-])CO1)[N@H+]1CCC2=C(C=CS2)C1	REAL300004286560	1	51	0.0	-75.72	396.31	8.05	-67.67
CC(CNC(=O)[C@H]1CC[C@H]1C(=O)[O-])[N@@H+]1CCC2=C(C=CS2)C1	REAL300004286561	1	44	0.0	-61.78	343.60	8.42	-53.36
CC(CNC(=O)[C@H]1CC[C@H]1C(=O)[O-])[N@H+]1CCC2=C(C=CS2)C1	REAL300004286561	1	44	0.0	-56.48	342.41	8.38	-48.10
CC1=C(C(=O)NCC(C)[N@@H+]2CCC3=C(C=CS3)C2)OC(C(=O)[O-])=C1	REAL300004286562	1	44	0.0	-61.94	358.39	8.25	-53.69
CC1=C(C(=O)NCC(C)[N@H+]2CCC3=C(C=CS3)C2)OC(C(=O)[O-])=C1	REAL300004286562	1	44	0.0	-62.02	358.31	8.23	-53.79
CC(CNC(=O)[C@@H]1C2C=CC(CC2)[C@@H]1C(=O)[O-])[N@@H+]1CCC2=C(C=CS2)C1	REAL300004286563	1	52	0.0	-47.07	379.48	10.42	-36.65
CC(CNC(=O)[C@@H]1C2C=CC(CC2)[C@@H]1C(=O)[O-])[N@H+]1CCC2=C(C=CS2)C1	REAL300004286563	1	52	0.0	-43.36	377.48	10.63	-32.73
CC(C)C(C(=O)[O-])C(=O)NCC(C)[N@@H+]1CCC2=C(C=CS2)C1	REAL300004286564	1	46	0.0	-53.69	355.00	8.17	-45.52
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CC(CNC(=O)C12CCC(C(=O)[O-])(CC1)CC2)[N@@H+]1CCC2=C(C=CS2)C1	REAL300004286613	1	54	0.0	-80.64	398.94	10.48	-70.16
CC(CNC(=O)C12CCC(C(=O)[O-])(CC1)CC2)[N@H+]1CCC2=C(C=CS2)C1	REAL300004286613	1	54	0.0	-80.96	398.95	10.45	-70.51
CC(CNC(=O)C[N@@H+]1CCCC(C(=O)[O-])C1)N1CCC2=CC=CC=C21	REAL300004286692	0	52	0.0	-46.28	375.87	7.84	-38.44
CC(CNC(=O)C[N@H+]1CCCC(C(=O)[O-])C1)N1CCC2=CC=CC=C21	REAL300004286692	1	52	0.0	-47.94	383.13	7.80	-40.14
CN(C)C1=[NH+]C=CC=C1NC(=O)C1=CC=CC(OCC(=O)[O-])=C1	REAL300004286794	1	40	0.0	-71.17	332.43	6.54	-64.63
CCOC1=CC(C(=O)NC2=CC=C[NH+]=C2N(C)C)=CC=C1OCC(=O)[O-]	REAL300004286795	1	47	0.0	-72.76	383.68	7.22	-65.54
CN(C)C1=[NH+]C=CC=C1NC(=O)CCC1=CC=C(C(=O)[O-])C=C1	REAL300004286796	1	42	0.0	-72.68	346.78	7.83	-64.85
CN(C)C1=[NH+]C=CC=C1NC(=O)C=CC1=CC=C(C(=O)[O-])C=C1	REAL300004286797	1	40	0.0	-71.81	335.06	7.52	-64.29
CN(C)C1=[NH+]C=CC=C1NC(=O)CNS(=O)(=O)C1=CC=C(C(=O)[O-])C=C1	REAL300004286798	1	44	0.0	-70.88	379.31	2.74	-68.14
CN(C)C1=[NH+]C=CC=C1NC(=O)C1=CC(C(=O)[O-])=CC([N+](=O)[O-])=C1	REAL300004286799	1	38	0.0	-57.46	329.51	6.94	-50.52
CN(C)C1=[NH+]C=CC=C1NC(=O)C1=CC(C(=O)[O-])=CC([N+](=O)[O-])=C1	REAL300004286800	1	38	0.0	-57.46	329.51	6.94	-50.52
CC1=C(C(=O)[O-])C=NN1C1=CC=C(C(=O)NC2=CC=C[NH+]=C2N(C)C)C=C1	REAL300004286801	1	46	0.0	-72.91	375.58	7.92	-64.99
CN(C)C1=[NH+]C=CC=C1NC(=O)CCC1=CC=CC=C1C(=O)[O-]	REAL300004286802	1	42	0.0	-60.96	337.34	7.56	-53.40
CC1=CC(C(=O)NC2=CC=C[NH+]=C2N(C)C)=CC(C)=C1OCC(=O)[O-]	REAL300004286803	1	46	0.0	-69.35	373.38	8.10	-61.25
CN(C)C1=[NH+]C=CC=C1NC(=O)C1=CC=C(C(=O)[O-])C=C1F	REAL300004286804	1	36	0.0	-66.11	305.09	6.41	-59.70
CC1=NC(C(=O)NC2=CC=C[NH+]=C2N(C)C)=CC=C1C(=O)[O-]	REAL300004286805	1	38	0.0	-58.81	313.46	5.16	-53.65
CN(C)C1=[NH+]C=CC=C1NC(=O)C1=CC(Br)=CC(C(=O)[O-])=C1	REAL300004286806	1	36	0.0	-67.00	322.63	6.87	-60.13
CC1=COC(CC(=O)[O-])=C1C(=O)NC1=CC=C[NH+]=C1N(C)C	REAL300004286807	1	39	0.0	-54.70	330.80	5.83	-48.87
CN(C)C1=[NH+]C=CC=C1NC(=O)CC1CCC(C(=O)[O-])CC1	REAL300004286808	1	45	0.0	-70.98	345.36	7.28	-63.70
CN(C)C1=[NH+]C=CC=C1NC(=O)C1=CC=NC2=C(C(=O)[O-])C=NN21	REAL300004286809	1	38	0.0	-73.64	322.43	5.65	-67.99
CN(C)C1=[NH+]C=CC=C1NC(=O)C1=C(CC(=O)[O-])C2=CC=CC=C2N1	REAL300004286810	1	43	0.0	-69.89	352.72	7.06	-62.83
CN(C)C1=[NH+]C=CC=C1NC(=O)CC1CCCC2=CC=C(C(=O)[O-])C=C21	REAL300004286811	1	49	0.0	-66.59	378.97	9.27	-57.32
CN(C)C1=[NH+]C=CC=C1NC(=O)C1=CC=C(C=CC(=O)[O-])O1	REAL300004286812	1	37	0.0	-63.05	320.89	5.86	-57.19
CN(C)C1=[NH+]C=CC=C1NC(=O)C1=CC=C(OCC(=O)[O-])C=C1	REAL300004286813	1	40	0.0	-66.74	331.59	6.64	-60.10
CN(C)C1=[NH+]C=CC=C1NC(=O)C1=CC=C(C=CC(=O)[O-])C=C1	REAL300004286814	1	40	0.0	-69.13	332.67	7.64	-61.49
CN(C)C1=[NH+]C=CC=C1NC(=O)C=CC1=CC(C(=O)[O-])=CO1	REAL300004286815	1	37	0.0	-67.26	319.63	5.80	-61.46
CN(C)C1=[NH+]C=CC=C1NC(=O)COCC1=C(C(=O)[O-])N=CO1	REAL300004286816	1	39	0.0	-73.58	333.35	1.99	-71.59
CN(C)C1=[NH+]C=CC=C1NC(=O)C=CC1=CC=C(C(=O)[O-])O1	REAL300004286817	1	37	0.0	-65.45	321.29	6.15	-59.30
CC1=NC=C(C(=O)[O-])C=C1C(=O)NC1=CC=C[NH+]=C1N(C)C	REAL300004286818	1	38	0.0	-57.90	312.18	5.17	-52.73
CN(C)C1=[NH+]C=CC=C1NC(=O)CCCN1C=CC(C(=O)[O-])=N1	REAL300004286819	1	42	0.0	-82.70	350.26	5.88	-76.82
CN(C)C1=[NH+]C=CC=C1NC(=O)[C@H]1CC[C@@H](CCC(=O)[O-])O1	REAL300004286820	1	43	0.0	-71.66	345.19	6.13	-65.53
CN(C)C1=[NH+]C=CC=C1NC(=O)CC[C@@H]1C[C@H](C(=O)[O-])CO1	REAL300004286821	1	43	0.0	-64.48	342.78	5.16	-59.32
CN(C)C1=[NH+]C=CC=C1NC(=O)[C@@H]1C2C=CC(CC2)[C@@H]1C(=O)[O-]	REAL300004286822	1	44	0.0	-42.17	323.93	7.58	-34.59
CN(C)C1=NC=CC=C1NC(=O)C[N@@H+]1CCCC(C(=O)[O-])C1	REAL300004286823	1	44	0.0	-48.54	329.62	6.22	-42.32
CN(C)C1=NC=CC=C1NC(=O)C[N@H+]1CCCC(C(=O)[O-])C1	REAL300004286823	1	44	0.0	-48.84	330.35	6.67	-42.17
CN(C)C1=[NH+]C=CC=C1NC(=O)C1=C(CC(=O)[O-])C2=CC=CC=C2N1	REAL300004286824	1	43	0.0	-69.89	352.72	7.06	-62.83
CN(C)C1=[NH+]C=CC=C1NC(=O)CN1C=C(C(=O)[O-])C2=CC=CC=C21	REAL300004286825	1	43	0.0	-83.41	358.59	8.47	-74.94
CC1=C(C(=O)[O-])C=NC=C1C(=O)NC1=CC=C[NH+]=C1N(C)C	REAL300004286826	1	38	0.0	-64.02	305.63	5.11	-58.91
CN(C)C1=[NH+]C=CC=C1NC(=O)C1=CC=C(C(=O)[O-])C=C1Cl	REAL300004286827	1	36	0.0	-65.27	313.05	6.85	-58.42
CN(C)C1=[NH+]C=CC=C1NC(=O)C1CC2(CC(C(=O)[O-])C2)C1	REAL300004286828	1	43	0.0	-69.03	342.31	7.13	-61.90
COC1=CC(C(=O)[O-])=NC(C(=O)NC2=CC=C[NH+]=C2N(C)C)=C1	REAL300004286829	1	39	0.0	-57.27	328.41	3.93	-53.34
CN(C)C1=[NH+]C=CC=C1NC(=O)C1=CC=C(CCC(=O)[O-])C=C1	REAL300004286830	1	42	0.0	-66.03	344.18	7.94	-58.09
CN(C)C1=[NH+]C=CC=C1NC(=O)C1CC2(C1)C(C(=O)[O-])C2(F)F	REAL300004286831	1	40	0.0	-65.04	335.43	6.77	-58.27
CC1=C(C(=O)NC2=CC=C[NH+]=C2N(C)C)C=C(C(=O)[O-])S1	REAL300004286832	1	36	0.0	-60.31	310.62	6.12	-54.19
CN(C)C1=[NH+]C=CC=C1NC(=O)C1=CC2=C(SC(C(=O)[O-])=C2)S1	REAL300004286833	1	36	0.0	-68.23	330.54	6.94	-61.29
COC1=CC(C(=O)[O-])=C(Cl)C(C(=O)NC2=CC=C[NH+]=C2N(C)C)=C1	REAL300004286834	1	40	0.0	-66.93	338.29	6.03	-60.90
CN(C)C1=[NH+]C=CC=C1NC(=O)C1=CC2=C(C(=O)[O-])C=CC=C2S1	REAL300004286835	1	39	0.0	-71.68	335.73	7.62	-64.06
CN(C)C1=[NH+]C=CC=C1NC(=O)CCC1=CC=CN=C1C(=O)[O-]	REAL300004286836	1	41	0.0	-66.17	333.42	5.86	-60.31
CN(C)C1=[NH+]C=CC=C1NC(=O)/C=C/C1=CC=C(C(=O)[O-])C=C1	REAL300004286837	1	40	0.0	-72.14	336.12	7.47	-64.67
CN(C)C1=[NH+]C=CC=C1NC(=O)C1=CC2=C(N1)C(C(=O)[O-])=CS2	REAL300004286838	1	37	0.0	-61.29	325.75	5.36	-55.93
CN(C)C1=[NH+]C=CC=C1NC(=O)C1=CC2=C(C=C(C(=O)[O-])S2)N1	REAL300004286839	1	37	0.0	-69.48	325.93	5.50	-63.98
CN(C)C1=[NH+]C=CC=C1NC(=O)C=CC1=CC=C(C(=O)[O-])N=C1	REAL300004286841	1	39	0.0	-73.63	330.98	5.75	-67.88
CN(C)C1=[NH+]C=CC=C1NC(=O)[C@@H]1[C@H]2CC[C@H](O2)[C@@H]1C(=O)[O-]	REAL300004286842	1	41	0.0	-54.95	320.75	4.48	-50.47
CN(C)C1=[NH+]C=CC=C1NC(=O)C1=CC=CC2=C(C(=O)[O-])C=CC=C12	REAL300004286843	1	42	0.0	-73.80	337.66	8.36	-65.44
CC1=CC(C(=O)[O-])=CC=C1CC(=O)NC1=CC=C[NH+]=C1N(C)C	REAL300004286844	1	42	0.0	-77.25	342.09	7.49	-69.76
CN(C)C1=[NH+]C=CC=C1NC(=O)CC1=CC(C(=O)[O-])=CS1	REAL300004286845	1	36	0.0	-72.63	316.79	6.16	-66.47
CN(C)C1=[NH+]C=CC=C1NC(=O)CC1=CC=C(C(=O)[O-])C(F)=C1	REAL300004286846	1	39	0.0	-79.31	330.60	6.97	-72.34
CN(C)C1=[NH+]C=CC=C1NC(=O)C1=C2CCCCC2=C(C(=O)[O-])S1	REAL300004286847	1	43	0.0	-63.77	350.35	7.81	-55.96
CC1CC2=CC=CC=C2N1CCNC(=O)C[N@@H+]1CCCC(C(=O)[O-])C1	REAL300004286926	0	52	0.0	-49.65	392.62	7.97	-41.68
CC1CC2=CC=CC=C2N1CCNC(=O)C[N@H+]1CCCC(C(=O)[O-])C1	REAL300004286926	1	52	0.0	-50.32	393.29	8.00	-42.32
O=C([O-])C1CCC[N@H+](CC(=O)NC2=C3N=CNC3=CC=C2)C1	REAL300004287007	0	40	0.0	-49.63	309.69	6.96	-42.67
O=C([O-])C1CCC[N@@H+](CC(=O)NC2=C3N=CNC3=CC=C2)C1	REAL300004287007	1	40	0.0	-49.46	308.88	6.52	-42.94
CC(NC(=O)C[N@@H+]1CCCC(C(=O)[O-])C1)C1=CC=CC(O)=C1	REAL300004287071	0	44	0.0	-50.52	344.55	5.39	-45.13
CC(NC(=O)C[N@H+]1CCCC(C(=O)[O-])C1)C1=CC=CC(O)=C1	REAL300004287071	1	44	0.0	-51.48	345.72	5.42	-46.06
CCCC[NH+]1CCC(NC(=O)C2=CC=C(C(=O)[O-])C=C2)CC1	REAL300004287100	0	46	0.0	-76.81	356.32	8.88	-67.93
CCCC[NH+]1CCC(NC(=O)C2=CC=CC(OCC(=O)[O-])=C2)CC1	REAL300004287101	0	50	0.0	-82.37	387.41	9.15	-73.22
CCCC[NH+]1CCC(NC(=O)C2=CC=CC(C(=O)[O-])=C2)CC1	REAL300004287102	0	46	0.0	-85.67	356.33	8.88	-76.79
CCCC[NH+]1CCC(NC(=O)C2=CC=C(C(=O)[O-])S2)CC1	REAL300004287103	0	43	0.0	-70.18	350.62	8.05	-62.13
CCCC[NH+]1CCC(NC(=O)C2=CC=CC(C(=O)[O-])=N2)CC1	REAL300004287104	0	45	0.0	-65.07	354.45	7.15	-57.92
CCCC[NH+]1CCC(NC(=O)C2=CC=CC=C2SC(C)C(=O)[O-])CC1	REAL300004287105	0	53	0.0	-80.44	411.16	10.74	-69.70
CCCC[NH+]1CCC(NC(=O)C2=CC=C(OCC(=O)[O-])C(OCC)=C2)CC1	REAL300004287106	0	57	0.0	-81.68	438.40	9.85	-71.83
CCCC[NH+]1CCC(NC(=O)CCC2=CC=C(C(=O)[O-])C=C2)CC1	REAL300004287107	0	52	0.0	-79.61	402.40	10.36	-69.25
CCCC[NH+]1CCC(NC(=O)C2=CC=NC(C(=O)[O-])=C2)CC1	REAL300004287108	0	45	0.0	-88.06	352.41	7.12	-80.94
CCCC[NH+]1CCC(NC(=O)C=CC2=CC=C(C(=O)[O-])C=C2)CC1	REAL300004287109	0	50	0.0	-79.42	390.85	10.06	-69.36
CCCC[NH+]1CCC(NC(=O)CNS(=O)(=O)C2=CC=C(C(=O)[O-])C=C2)CC1	REAL300004287110	0	54	0.0	-77.93	435.51	5.28	-72.65
CCCC[NH+]1CCC(NC(=O)C2=CC(C(=O)[O-])=CC([N+](=O)[O-])=C2)CC1	REAL300004287111	0	48	0.0	-76.83	384.48	9.54	-67.29
CCCC[NH+]1CCC(NC(=O)C2=CC(C(=O)[O-])=CC([N+](=O)[O-])=C2)CC1	REAL300004287112	0	48	0.0	-76.83	384.48	9.54	-67.29
CCCC[NH+]1CCC(NC(=O)C2=CC=C(N3N=CC(C(=O)[O-])=C3C)C=C2)CC1	REAL300004287113	0	56	0.0	-81.84	431.32	10.45	-71.39
CCCC[NH+]1CCC(NC(=O)C2=CC(C(=O)[O-])=NN2C2=CC=CC=C2)CC1	REAL300004287114	0	53	0.0	-89.90	414.04	10.46	-79.44
CCCC[NH+]1CCC(NC(=O)CCC2=CC=CC=C2C(=O)[O-])CC1	REAL300004287115	0	52	0.0	-71.27	393.74	10.09	-61.18
CCCC[NH+]1CCC(NC(=O)C2=CC(C)=C(OCC(=O)[O-])C(C)=C2)CC1	REAL300004287116	0	56	0.0	-78.56	431.42	10.73	-67.83
CCCC[NH+]1CCC(NC(=O)CC2=CC=CC(C(=O)[O-])=C2)CC1	REAL300004287117	0	49	0.0	-83.69	381.00	9.54	-74.15
CCCC[NH+]1CCC(NC(=O)C2CCCC(C(=O)[O-])C2)CC1	REAL300004287118	0	52	0.0	-83.11	376.38	8.99	-74.12
CCCC[NH+]1CCC(NC(=O)C2=CC=C(C(=O)[O-])N=C2)CC1	REAL300004287119	0	45	0.0	-76.84	352.66	7.12	-69.72
CCCC[NH+]1CCC(NC(=O)C2=CC=C(C(=O)[O-])C=N2)CC1	REAL300004287120	0	45	0.0	-67.50	353.74	7.16	-60.34
CCCC[NH+]1CCC(NC(=O)C2=CC=C(C(=O)[O-])C=C2F)CC1	REAL300004287121	0	46	0.0	-76.90	360.86	8.95	-67.95
CCCC[NH+]1CCC(NC(=O)C2=CN=C(C(=O)[O-])C=N2)CC1	REAL300004287122	0	44	0.0	-69.93	349.32	5.28	-64.65
CCCC[NH+]1CCC(NC(=O)[C@H]2CC[C@H](C(=O)[O-])CC2)CC1	REAL300004287123	0	52	0.0	-74.33	381.60	9.11	-65.22
CCCC[NH+]1CCC(NC(=O)C2CCC(C(=O)[O-])CC2)CC1	REAL300004287124	0	52	0.0	-75.30	382.45	9.12	-66.18
CCCC[NH+]1CCC(NC(=O)CC2=CC=C(C(=O)[O-])C=C2)CC1	REAL300004287125	0	49	0.0	-85.70	380.99	9.55	-76.15
CCCC[NH+]1CCC(NC(=O)CN2C=C(C(=O)[O-])N=N2)CC1	REAL300004287126	0	45	0.0	-87.34	358.16	5.53	-81.81
CCCC[NH+]1CCC(NC(=O)C2=CC=C(C(=O)[O-])C(C)=N2)CC1	REAL300004287127	0	48	0.0	-67.46	370.00	7.67	-59.79
CCCC[NH+]1CCC(NC(=O)C2=CC(Br)=CC(C(=O)[O-])=C2)CC1	REAL300004287128	0	46	0.0	-77.87	377.62	9.49	-68.38
CCCC[NH+]1CCC(NC(=O)C2=CC=C(C(=O)[O-])C=C2)CC1	REAL300004287129	0	46	0.0	-76.81	356.32	8.88	-67.93
CCCC[NH+]1CCC(NC(=O)C2=CC=CC(CC(=O)[O-])=C2)CC1	REAL300004287130	0	49	0.0	-78.87	378.51	9.64	-69.23
CCCC[NH+]1CCC(NC(=O)C2=CC=CC=C2C2=CC=CC=C2C(=O)[O-])CC1	REAL300004287131	0	56	0.0	-71.88	422.39	12.24	-59.64
CCCC[NH+]1CCC(NC(=O)C2=C(CC(=O)[O-])OC=C2)CC1	REAL300004287132	0	46	0.0	-77.11	358.78	7.79	-69.32
CCCC[NH+]1CCC(NC(=O)C2=C(CC(=O)[O-])OC=C2C)CC1	REAL300004287133	0	49	0.0	-76.75	385.62	8.42	-68.33
CCCC[NH+]1CCC(NC(=O)C2=CC(C(=O)[O-])=CC=N2)CC1	REAL300004287134	0	45	0.0	-74.05	353.93	7.16	-66.89
CCCC[NH+]1CCC(NC(=O)CC2CCC(C(=O)[O-])CC2)CC1	REAL300004287135	0	55	0.0	-79.50	401.58	9.83	-69.67
CCCC[NH+]1CCC(NC(=O)C23CCC(C(=O)[O-])(CC2)C3)CC1	REAL300004287136	0	53	0.0	-83.51	390.29	9.26	-74.25
CCCC[NH+]1CCC(NC(=O)C23CCC(C(=O)[O-])(CC2)CC3)CC1	REAL300004287137	0	56	0.0	-78.22	400.34	9.81	-68.41
CCCC[NH+]1CCC(NC(=O)C2=CC=NC3=C(C(=O)[O-])C=NN32)CC1	REAL300004287138	0	48	0.0	-78.75	378.19	8.18	-70.57
CCCC[NH+]1CCC(NC(=O)C2=C(CC(=O)[O-])C3=CC=CC=C3N2)CC1	REAL300004287139	0	53	0.0	-82.53	408.48	9.59	-72.94
CCCC[NH+]1CCC(NC(=O)CC2CCCC3=CC=C(C(=O)[O-])C=C32)CC1	REAL300004287140	0	59	0.0	-75.35	435.24	11.77	-63.58
CCCC[NH+]1CCC(NC(=O)C2=C(C)OC(C(=O)[O-])=C2)CC1	REAL300004287141	0	46	0.0	-69.93	359.92	8.06	-61.87
CCCC[NH+]1CCC(NC(=O)C2=CC(C)=C(C(=O)[O-])O2)CC1	REAL300004287142	0	46	0.0	-66.21	360.68	7.86	-58.35
CCCC[NH+]1CCC(NC(=O)CN2C=C(C(=O)[O-])C=N2)CC1	REAL300004287143	0	46	0.0	-83.53	363.09	7.02	-76.51
CCCC[NH+]1CCC(NC(=O)C2=CC=C(C=CC(=O)[O-])O2)CC1	REAL300004287144	0	47	0.0	-69.20	375.88	8.47	-60.73
CCCC[NH+]1CCC(NC(=O)C2(C(=O)[O-])CC3(CCC3)C2)CC1	REAL300004287145	0	53	0.0	-61.15	391.97	9.59	-51.56
CCCC[NH+]1CCC(NC(=O)C2=CC=C(OCC(=O)[O-])C=C2)CC1	REAL300004287146	0	50	0.0	-75.64	387.33	9.18	-66.46
CCCC[NH+]1CCC(NC(=O)C2CC(C(=O)[O-])=NN2C2=CC=CC=C2)CC1	REAL300004287147	0	55	0.0	-84.65	424.89	9.45	-75.20
CCCC[NH+]1CCC(NC(=O)CCSCC(=O)[O-])CC1	REAL300004287148	0	46	0.0	-73.07	366.18	8.06	-65.01
CCCC[NH+]1CCC(NC(=O)C2=CC=C(C(=O)[O-])C=N2)CC1	REAL300004287149	0	45	0.0	-67.50	353.74	7.16	-60.34
CCCC[NH+]1CCC(NC(=O)C2=CC(C(=O)[O-])=NN2C)CC1	REAL300004287150	0	46	0.0	-75.42	358.58	6.56	-68.86
CCCC[NH+]1CCC(NC(=O)[C@H]2C[C@@H](C)[C@H](C(=O)[O-])O2)CC1	REAL300004287151	0	50	0.0	-81.46	378.66	8.38	-73.08
CCCC[NH+]1CCC(NC(=O)C2=CC=C(CC(=O)[O-])C=C2)CC1	REAL300004287152	0	49	0.0	-73.35	378.50	9.65	-63.70
CCCC[NH+]1CCC(NC(=O)C2=CC=C(C=CC(=O)[O-])C=C2)CC1	REAL300004287153	0	50	0.0	-77.44	388.40	10.17	-67.27
CCCC[NH+]1CCC(NC(=O)C=CC2=CC(C(=O)[O-])=CO2)CC1	REAL300004287154	0	47	0.0	-76.29	375.40	8.33	-67.96
CCCC[NH+]1CCC(NC(=O)C2=CC=CC=C2CCC(=O)[O-])CC1	REAL300004287155	0	52	0.0	-79.47	391.35	10.42	-69.05
CCCC[NH+]1CCC(NC(=O)COCC2=C(C(=O)[O-])N=CO2)CC1	REAL300004287156	0	49	0.0	-84.54	389.10	4.62	-79.92
CCCC[NH+]1CCC(NC(=O)C=CC2=CC=C(C(=O)[O-])O2)CC1	REAL300004287157	0	47	0.0	-72.91	376.93	8.68	-64.23
CCCC[NH+]1CCC(NC(=O)C2=CC=C(C)C(C(=O)[O-])=C2)CC1	REAL300004287158	0	49	0.0	-84.92	372.32	9.42	-75.50
CCCC[NH+]1CCC(NC(=O)C2=CN=CC(C(=O)[O-])=C2)CC1	REAL300004287159	0	45	0.0	-78.05	351.48	7.08	-70.97
CCCC[NH+]1CCC(NC(=O)C2=CC(C(=O)[O-])=CN=C2C)CC1	REAL300004287160	0	48	0.0	-64.51	367.78	7.74	-56.77
CCCC[NH+]1CCC(NC(=O)CN2C=CC(C(=O)[O-])=N2)CC1	REAL300004287161	0	46	0.0	-93.71	362.40	7.04	-86.67
CCCC[NH+]1CCC(NC(=O)CCCN2C=CC(C(=O)[O-])=N2)CC1	REAL300004287162	0	52	0.0	-91.91	406.01	8.41	-83.50
CCCC[NH+]1CCC(NC(=O)[C@H]2CC[C@@H](CCC(=O)[O-])O2)CC1	REAL300004287163	0	53	0.0	-81.75	400.14	8.83	-72.92
CCCC[NH+]1CCC(NC(=O)CC[C@@H]2C[C@H](C(=O)[O-])CO2)CC1	REAL300004287164	0	53	0.0	-74.26	399.59	7.70	-66.56
CCCC[NH+]1CCC(NC(=O)C2=C(C)C=C(C(=O)[O-])O2)CC1	REAL300004287165	0	46	0.0	-66.26	360.58	7.96	-58.30
CCCC[NH+]1CCC(NC(=O)[C@@H]2C3C=CC(CC3)[C@@H]2C(=O)[O-])CC1	REAL300004287166	0	54	0.0	-53.35	379.59	10.20	-43.15
CCCC[NH+]1CCC(NC(=O)[C@H]2CCCC[C@H]2C(=O)[O-])CC1	REAL300004287167	0	52	0.0	-76.62	372.79	9.43	-67.19
CCCC[NH+]1CCC(NC(=O)CN2CCCC(C(=O)[O-])C2)CC1	REAL300004287168	1	54	0.0	-76.72	390.48	6.56	-70.16
CCCC[NH+]1CCC(NC(=O)C2(C(=O)[O-])CC2C2=CC=CC=C2)CC1	REAL300004287169	0	53	0.0	-58.83	396.28	10.92	-47.91
CCCC[NH+]1CCC(NC(=O)C2=C(CC(=O)[O-])C3=CC=CC=C3N2)CC1	REAL300004287170	0	53	0.0	-82.53	408.48	9.59	-72.94
CCCC[NH+]1CCC(NC(=O)CN2C=C(C(=O)[O-])C3=CC=CC=C32)CC1	REAL300004287171	0	53	0.0	-94.66	414.35	11.00	-83.66
CCCC[NH+]1CCC(NC(=O)C2CC3(CC3C(=O)[O-])C2)CC1	REAL300004287172	0	50	0.0	-79.49	374.27	10.02	-69.47
CCCC[NH+]1CCC(NC(=O)[C@H]2C[C@]2(C(=O)[O-])C(C)C)CC1	REAL300004287173	0	52	0.0	-73.48	389.56	9.92	-63.56
CCCC[NH+]1CCC(NC(=O)C2=CC(C(=O)[O-])=CC=C2C)CC1	REAL300004287174	0	49	0.0	-66.14	372.36	9.56	-56.58
CCCC[NH+]1CCC(NC(=O)C2=C(C(=O)[O-])SC=C2)CC1	REAL300004287175	0	43	0.0	-81.32	343.78	8.83	-72.49
CCCC[NH+]1CCC(NC(=O)C2=CN=CC(C(=O)[O-])=C2C)CC1	REAL300004287176	0	48	0.0	-76.15	361.98	7.65	-68.50
CCCC[NH+]1CCC(NC(=O)C2=CC=C(C(=O)[O-])C=C2C)CC1	REAL300004287177	0	49	0.0	-76.99	372.35	9.55	-67.44
CCCC[NH+]1CCC(NC(=O)C2=CC=C(C(=O)[O-])C=C2Cl)CC1	REAL300004287178	0	46	0.0	-75.43	368.82	9.39	-66.04
CCCC[NH+]1CCC(NC(=O)C2CC3(CC(C(=O)[O-])C3)C2)CC1	REAL300004287179	0	53	0.0	-77.53	397.73	9.76	-67.77
CCCC[NH+]1CCC(NC(=O)C2=CC(OC)=CC(C(=O)[O-])=N2)CC1	REAL300004287180	0	49	0.0	-63.19	384.18	6.47	-56.72
CCCC[NH+]1CCC(NC(=O)C2=CC=C(C(=O)[O-])N2C)CC1	REAL300004287181	0	47	0.0	-76.85	359.26	8.09	-68.76
CCCC[NH+]1CCC(NC(=O)C2=CC=C(CCC(=O)[O-])C=C2)CC1	REAL300004287182	0	52	0.0	-75.02	399.90	10.46	-64.56
CCCC[NH+]1CCC(NC(=O)C2=C(C(=O)[O-])C(C)=NN2)CC1	REAL300004287183	0	46	0.0	-78.09	351.86	6.70	-71.39
CCCC[NH+]1CCC(NC(=O)C2CC3(C2)C(C(=O)[O-])C3(F)F)CC1	REAL300004287184	0	50	0.0	-74.98	390.40	9.38	-65.60
CCCC[NH+]1CCC(NC(=O)C2=CSC(C(=O)[O-])=N2)CC1	REAL300004287185	0	42	0.0	-62.57	346.00	6.03	-56.54
CCCC[NH+]1CCC(NC(=O)C2=C(C)SC(C(=O)[O-])=C2)CC1	REAL300004287186	0	46	0.0	-66.99	366.76	8.74	-58.25
CCCC[NH+]1CCC(NC(=O)C2=CC3=C(SC(C(=O)[O-])=C3)S2)CC1	REAL300004287187	0	46	0.0	-77.28	386.14	9.46	-67.82
CCCC[NH+]1CCC(NC(=O)C2=CC(OC)=CC(C(=O)[O-])=C2Cl)CC1	REAL300004287188	0	50	0.0	-78.77	394.04	8.56	-70.21
CCCC[NH+]1CCC(NC(=O)C2=C(F)C=CC(C(=O)[O-])=C2C)CC1	REAL300004287189	0	49	0.0	-68.20	380.25	9.17	-59.03
CCCC[NH+]1CCC(NC(=O)C2=CC3=C(C(=O)[O-])C=CC=C3S2)CC1	REAL300004287190	0	49	0.0	-84.06	391.50	10.15	-73.91
CCCC[NH+]1CCC(NC(=O)CCC2=CC=CN=C2C(=O)[O-])CC1	REAL300004287191	0	51	0.0	-76.09	389.96	8.33	-67.76
CCCC[NH+]1CCC(NC(=O)C23CC(C(=O)[O-])(C2)CO3)CC1	REAL300004287192	0	48	0.0	-69.94	366.58	6.48	-63.46
CCCC[NH+]1CCC(NC(=O)/C=C/C2=CC=C(C(=O)[O-])C=C2)CC1	REAL300004287193	0	50	0.0	-79.89	390.85	10.06	-69.83
CCCC[NH+]1CCC(NC(=O)C2(C(=O)[O-])CC3(CCC3)C2)CC1	REAL300004287194	0	53	0.0	-61.15	391.97	9.59	-51.56
CCCC[NH+]1CCC(NC(=O)C2=C(C(=O)[O-])C=NN2C)CC1	REAL300004287195	0	46	0.0	-72.77	362.38	6.30	-66.47
CCCC[NH+]1CCC(NC(=O)C2=CC3=C(N2)C(C(=O)[O-])=CS3)CC1	REAL300004287196	0	47	0.0	-68.14	381.95	7.92	-60.22
CCCC[NH+]1CCC(NC(=O)C2=CC3=C(C=C(C(=O)[O-])S3)N2)CC1	REAL300004287197	0	47	0.0	-78.19	381.69	8.04	-70.15
CCCC[NH+]1CCC(NC(=O)C2=CC3=C(N2)C(C(=O)[O-])=CO3)CC1	REAL300004287198	0	47	0.0	-69.68	372.86	7.03	-62.65
CCCC[NH+]1CCC(NC(=O)C2=CC=CC(C(=O)[O-])=C2C)CC1	REAL300004287199	0	49	0.0	-82.71	366.49	9.44	-73.27
CCCC[NH+]1CCC(NC(=O)C=CC2=CC=C(C(=O)[O-])N=C2)CC1	REAL300004287200	0	49	0.0	-81.02	386.63	8.29	-72.73
CCCC[NH+]1CCC(NC(=O)C2=CC(C(=O)[O-])=CS2)CC1	REAL300004287201	0	43	0.0	-80.79	349.55	7.90	-72.89
CCCC[NH+]1CCC(NC(=O)[C@@H]2[C@H]3CC[C@H](O3)[C@@H]2C(=O)[O-])CC1	REAL300004287202	0	51	0.0	-67.66	376.62	7.20	-60.46
CCCC[NH+]1CCC(NC(=O)C2=CC=CC3=C(C(=O)[O-])C=CC=C23)CC1	REAL300004287203	0	52	0.0	-83.24	392.33	10.95	-72.29
CCCC[NH+]1CCC(NC(=O)[C@@]2(C(C)C)C[C@H]2C(=O)[O-])CC1	REAL300004287204	0	52	0.0	-63.12	385.65	8.85	-54.27
CCCC[NH+]1CCC(NC(=O)CC2=CC=C(C(=O)[O-])C=C2C)CC1	REAL300004287205	0	52	0.0	-87.17	397.71	10.01	-77.16
CCCC[NH+]1CCC(NC(=O)CC2=CC(C(=O)[O-])=CS2)CC1	REAL300004287206	0	46	0.0	-82.37	372.54	8.69	-73.68
CCCC[NH+]1CCC(NC(=O)CC2=CC=C(C(=O)[O-])C(F)=C2)CC1	REAL300004287207	0	49	0.0	-88.39	385.56	9.57	-78.82
CCCC[NH+]1CCC(NC(=O)C2=C3CCCCC3=C(C(=O)[O-])S2)CC1	REAL300004287208	0	53	0.0	-71.09	405.33	10.41	-60.68
CCCC[NH+]1CCC(NC(=O)C23CCC(C(=O)[O-])(CC2)CC3)CC1	REAL300004287209	0	56	0.0	-78.22	400.34	9.81	-68.41
CC(C1=CC=NC=C1)N(C)C(=O)C[N@@H+]1CCCC(C(=O)[O-])C1	REAL300004287237	0	45	0.0	-50.65	338.96	8.12	-42.53
CC(C1=CC=NC=C1)N(C)C(=O)C[N@H+]1CCCC(C(=O)[O-])C1	REAL300004287237	1	45	0.0	-51.10	339.14	7.95	-43.15
CC(C1=CC=CN=C1)N(C)C(=O)C[N@@H+]1CCCC(C(=O)[O-])C1	REAL300004287288	0	45	0.0	-46.79	334.27	8.19	-38.60
CC(C1=CC=CN=C1)N(C)C(=O)C[N@H+]1CCCC(C(=O)[O-])C1	REAL300004287288	1	45	0.0	-46.88	330.45	7.45	-39.43
CC(C1=CC=CC=N1)N(C)C(=O)C[N@@H+]1CCCC(C(=O)[O-])C1	REAL300004287339	0	45	0.0	-45.91	341.49	8.68	-37.23
CC(C1=CC=CC=N1)N(C)C(=O)C[N@H+]1CCCC(C(=O)[O-])C1	REAL300004287339	1	45	0.0	-46.63	342.70	8.72	-37.91
O=C([O-])C1CCC[N@H+](CC(=O)NCC2=NN(C3=CC=CC=C3)C=C2)C1	REAL300004287439	0	47	0.0	-51.69	375.59	8.52	-43.17
O=C([O-])C1CCC[N@@H+](CC(=O)NCC2=NN(C3=CC=CC=C3)C=C2)C1	REAL300004287439	1	47	0.0	-50.55	375.71	8.51	-42.04
CN(C)C1=NC(CNC(=O)C[N@@H+]2CCCC(C(=O)[O-])C2)=CS1	REAL300004287602	0	44	0.0	-47.17	351.25	6.17	-41.00
CN(C)C1=NC(CNC(=O)C[N@H+]2CCCC(C(=O)[O-])C2)=CS1	REAL300004287602	1	44	0.0	-49.26	357.99	6.20	-43.06
COC1=CC=C2C(=C1)N=C(CNC(=O)C[N@@H+]1CCCC(C(=O)[O-])C1)N2C	REAL300004287725	0	50	0.0	-55.79	386.45	7.01	-48.78
COC1=CC=C2C(=C1)N=C(CNC(=O)C[N@H+]1CCCC(C(=O)[O-])C1)N2C	REAL300004287725	1	50	0.0	-55.80	392.64	7.03	-48.77
CC(O)(CNC(=O)C[N@@H+]1CCCC(C(=O)[O-])C1)C1=CC=CS1	REAL300004287875	0	44	0.0	-47.87	348.13	4.73	-43.14
CC(O)(CNC(=O)C[N@H+]1CCCC(C(=O)[O-])C1)C1=CC=CS1	REAL300004287875	1	44	0.0	-48.97	354.35	4.75	-44.22
CN1CCCN(C(=O)C[N@@H+]2CCCC(C(=O)[O-])C2)C2=CC=CC=C21	REAL300004287982	0	49	0.0	-42.61	349.04	8.88	-33.73
CN1CCCN(C(=O)C[N@H+]2CCCC(C(=O)[O-])C2)C2=CC=CC=C21	REAL300004287982	1	49	0.0	-40.46	353.68	8.42	-32.04
O=C([O-])C1CCC[N@H+](CC(=O)NC2CCC3=C(C2)N=CN3)C1	REAL300004288058	0	44	0.0	-57.16	330.68	6.75	-50.41
O=C([O-])C1CCC[N@@H+](CC(=O)NC2CCC3=C(C2)N=CN3)C1	REAL300004288058	1	44	0.0	-51.92	329.85	6.30	-45.62
O=C([O-])C1CCC[N@H+](CC(=O)NC2CCC3=C(C2)NC=N3)C1	REAL300004288058	1	44	0.0	-55.57	337.35	6.75	-48.82
O=C([O-])C1CCC[N@@H+](CC(=O)NC2CCC3=C(C2)NC=N3)C1	REAL300004288058	1	44	0.0	-54.77	336.16	6.72	-48.05
CC1=CNC(C2=CC=CC=C2NC(=O)C[N@@H+]2CCCC(C(=O)[O-])C2)=N1	REAL300004288152	0	47	0.0	-46.18	359.96	8.80	-37.38
CC1=CNC(C2=CC=CC=C2NC(=O)C[N@H+]2CCCC(C(=O)[O-])C2)=N1	REAL300004288152	1	47	0.0	-46.05	360.77	9.24	-36.81
O=C(C[N@H+]1CCCC(C(=O)[O-])C1)NCCCOC1CCCCO1	REAL300004288261	0	51	0.0	-50.21	387.12	6.59	-43.62
O=C(C[N@@H+]1CCCC(C(=O)[O-])C1)NCCCOC1CCCCO1	REAL300004288261	1	51	0.0	-49.41	386.48	6.57	-42.84
O=C([O-])C1CCC[N@@H+](CC(=O)NC2=CC=CC(CCCO)=C2)C1	REAL300004288367	0	47	0.0	-51.60	366.04	6.17	-45.43
O=C([O-])C1CCC[N@H+](CC(=O)NC2=CC=CC(CCCO)=C2)C1	REAL300004288367	1	47	0.0	-52.10	360.56	6.19	-45.91
C[N@@H+]1CCN(C(=O)C2=CC=CC(OCC(=O)[O-])=C2)C(C)(C)C1	REAL300004288409	0	44	0.0	-83.89	331.19	8.33	-75.56
C[N@H+]1CCN(C(=O)C2=CC=CC(OCC(=O)[O-])=C2)C(C)(C)C1	REAL300004288409	1	44	0.0	-84.26	330.74	8.29	-75.97
CCOC1=CC(C(=O)N2CC[N@H+](C)CC2(C)C)=CC=C1OCC(=O)[O-]	REAL300004288410	0	51	0.0	-83.64	381.51	8.97	-74.67
CCOC1=CC(C(=O)N2CC[N@@H+](C)CC2(C)C)=CC=C1OCC(=O)[O-]	REAL300004288410	1	51	0.0	-82.37	381.73	8.99	-73.38
C[N@@H+]1CCN(C(=O)CCC2=CC=C(C(=O)[O-])C=C2)C(C)(C)C1	REAL300004288411	0	46	0.0	-80.86	348.19	9.92	-70.94
C[N@H+]1CCN(C(=O)CCC2=CC=C(C(=O)[O-])C=C2)C(C)(C)C1	REAL300004288411	1	46	0.0	-80.79	348.04	9.93	-70.86
C[N@@H+]1CCN(C(=O)C=CC2=CC=C(C(=O)[O-])C=C2)C(C)(C)C1	REAL300004288412	0	44	0.0	-81.83	335.46	9.63	-72.20
C[N@H+]1CCN(C(=O)C=CC2=CC=C(C(=O)[O-])C=C2)C(C)(C)C1	REAL300004288412	1	44	0.0	-81.93	335.44	9.62	-72.31
C[N@@H+]1CCN(C(=O)CNS(=O)(=O)C2=CC=C(C(=O)[O-])C=C2)C(C)(C)C1	REAL300004288413	0	48	0.0	-80.16	380.85	4.77	-75.39
C[N@H+]1CCN(C(=O)CNS(=O)(=O)C2=CC=C(C(=O)[O-])C=C2)C(C)(C)C1	REAL300004288413	1	48	0.0	-78.02	380.70	4.78	-73.24
C[N@@H+]1CCN(C(=O)C2=CC(C(=O)[O-])=CC([N+](=O)[O-])=C2)C(C)(C)C1	REAL300004288414	1	42	0.0	-78.91	327.35	8.69	-70.22
C[N@H+]1CCN(C(=O)C2=CC(C(=O)[O-])=CC([N+](=O)[O-])=C2)C(C)(C)C1	REAL300004288414	1	42	0.0	-62.52	327.83	8.71	-53.81
CC1=NN(C2=CC=C(C(=O)N3CC[N@@H+](C)CC3(C)C)C=C2)C(C)=C1CCC(=O)[O-]	REAL300004288415	0	59	0.0	-83.05	438.55	11.66	-71.39
CC1=NN(C2=CC=C(C(=O)N3CC[N@H+](C)CC3(C)C)C=C2)C(C)=C1CCC(=O)[O-]	REAL300004288415	1	59	0.0	-80.78	440.98	11.73	-69.05
C[N@@H+]1CCN(C(=O)C2=CC(C(=O)[O-])=CC([N+](=O)[O-])=C2)C(C)(C)C1	REAL300004288416	1	42	0.0	-78.91	327.35	8.69	-70.22
C[N@H+]1CCN(C(=O)C2=CC(C(=O)[O-])=CC([N+](=O)[O-])=C2)C(C)(C)C1	REAL300004288416	1	42	0.0	-62.52	327.83	8.71	-53.81
CC1=C(C(=O)[O-])C=NN1C1=CC=C(C(=O)N2CC[N@@H+](C)CC2(C)C)C=C1	REAL300004288417	0	50	0.0	-83.58	375.11	9.62	-73.96
CC1=C(C(=O)[O-])C=NN1C1=CC=C(C(=O)N2CC[N@H+](C)CC2(C)C)C=C1	REAL300004288417	1	50	0.0	-83.08	374.70	9.58	-73.50
C[N@@H+]1CCN(C(=O)CCC2=CC=CC=C2C(=O)[O-])C(C)(C)C1	REAL300004288418	0	46	0.0	-75.63	339.59	9.69	-65.94
C[N@H+]1CCN(C(=O)CCC2=CC=CC=C2C(=O)[O-])C(C)(C)C1	REAL300004288418	1	46	0.0	-74.02	339.24	9.67	-64.35
CC1=CC(C(=O)N2CC[N@@H+](C)CC2(C)C)=CC(C)=C1OCC(=O)[O-]	REAL300004288419	0	50	0.0	-79.42	372.80	9.78	-69.64
CC1=CC(C(=O)N2CC[N@H+](C)CC2(C)C)=CC(C)=C1OCC(=O)[O-]	REAL300004288419	1	50	0.0	-79.64	372.44	9.74	-69.90
C[N@@H+]1CCN(C(=O)C2=CC(Br)=CC(C(=O)[O-])=C2)C(C)(C)C1	REAL300004288420	0	40	0.0	-80.57	320.48	8.62	-71.95
C[N@H+]1CCN(C(=O)C2=CC(Br)=CC(C(=O)[O-])=C2)C(C)(C)C1	REAL300004288420	1	40	0.0	-79.75	320.95	8.63	-71.12
C[N@@H+]1CCN(C(=O)C2=CC=NC3=C(C(=O)[O-])C=NN32)C(C)(C)C1	REAL300004288421	1	42	0.0	-78.79	321.10	7.69	-71.10
C[N@H+]1CCN(C(=O)C2=CC=NC3=C(C(=O)[O-])C=NN32)C(C)(C)C1	REAL300004288421	1	42	0.0	-96.40	329.93	7.11	-89.29
C[N@@H+]1CCN(C(=O)C2=C(CC(=O)[O-])C3=CC=CC=C3N2)C(C)(C)C1	REAL300004288422	0	47	0.0	-77.44	352.87	9.27	-68.17
C[N@H+]1CCN(C(=O)C2=C(CC(=O)[O-])C3=CC=CC=C3N2)C(C)(C)C1	REAL300004288422	1	47	0.0	-89.84	352.98	9.29	-80.55
C[N@@H+]1CCN(C(=O)CC2CCCC3=CC=C(C(=O)[O-])C=C32)C(C)(C)C1	REAL300004288423	0	53	0.0	-74.24	381.02	11.34	-62.90
C[N@H+]1CCN(C(=O)CC2CCCC3=CC=C(C(=O)[O-])C=C32)C(C)(C)C1	REAL300004288423	1	53	0.0	-72.48	380.50	11.37	-61.11
C[N@@H+]1CCN(C(=O)C2=CC=C(OCC(=O)[O-])C=C2)C(C)(C)C1	REAL300004288424	0	44	0.0	-76.79	330.73	8.31	-68.48
C[N@H+]1CCN(C(=O)C2=CC=C(OCC(=O)[O-])C=C2)C(C)(C)C1	REAL300004288424	1	44	0.0	-76.73	330.67	8.30	-68.43
C[N@@H+]1CCN(C(=O)C2=CC=C(C=CC(=O)[O-])C=C2)C(C)(C)C1	REAL300004288425	0	44	0.0	-78.46	332.21	9.35	-69.11
C[N@H+]1CCN(C(=O)C2=CC=C(C=CC(=O)[O-])C=C2)C(C)(C)C1	REAL300004288425	1	44	0.0	-78.57	331.76	9.31	-69.26
C[N@@H+]1CCN(C(=O)COCC2=C(C(=O)[O-])N=CO2)C(C)(C)C1	REAL300004288426	0	43	0.0	-86.35	334.89	4.06	-82.29
C[N@H+]1CCN(C(=O)COCC2=C(C(=O)[O-])N=CO2)C(C)(C)C1	REAL300004288426	1	43	0.0	-89.18	334.74	4.04	-85.14
C[N@@H+]1CCN(C(=O)CCCN2C=CC(C(=O)[O-])=N2)C(C)(C)C1	REAL300004288427	0	46	0.0	-99.84	351.80	7.97	-91.87
C[N@H+]1CCN(C(=O)CCCN2C=CC(C(=O)[O-])=N2)C(C)(C)C1	REAL300004288427	1	46	0.0	-97.46	351.66	7.98	-89.48
C[N@@H+]1CCN(C(=O)[C@@H]2C3C=CC(CC3)[C@@H]2C(=O)[O-])C(C)(C)C1	REAL300004288428	0	48	0.0	-70.34	332.07	9.38	-60.96
C[N@H+]1CCN(C(=O)[C@@H]2C3C=CC(CC3)[C@@H]2C(=O)[O-])C(C)(C)C1	REAL300004288428	1	48	0.0	-57.91	328.13	9.44	-48.47
C[N@@H+]1CCN(C(=O)C2=C(CC(=O)[O-])C3=CC=CC=C3N2)C(C)(C)C1	REAL300004288429	0	47	0.0	-77.44	352.87	9.27	-68.17
C[N@H+]1CCN(C(=O)C2=C(CC(=O)[O-])C3=CC=CC=C3N2)C(C)(C)C1	REAL300004288429	1	47	0.0	-89.84	352.98	9.29	-80.55
C[N@@H+]1CCN(C(=O)CN2C=C(C(=O)[O-])C3=CC=CC=C32)C(C)(C)C1	REAL300004288430	0	47	0.0	-101.06	360.09	10.51	-90.55
C[N@H+]1CCN(C(=O)CN2C=C(C(=O)[O-])C3=CC=CC=C32)C(C)(C)C1	REAL300004288430	1	47	0.0	-97.82	360.00	10.52	-87.30
C[N@@H+]1CCN(C(=O)C2=CC=C(C(=O)[O-])C=C2Cl)C(C)(C)C1	REAL300004288431	1	40	0.0	-75.17	313.61	8.54	-66.63
C[N@H+]1CCN(C(=O)C2=CC=C(C(=O)[O-])C=C2Cl)C(C)(C)C1	REAL300004288431	1	40	0.0	-75.37	313.30	8.53	-66.84
COC1=CC(C(=O)[O-])=NC(C(=O)N2CC[N@H+](C)CC2(C)C)=C1	REAL300004288432	1	43	0.0	-54.33	326.76	6.48	-47.85
COC1=CC(C(=O)[O-])=NC(C(=O)N2CC[N@@H+](C)CC2(C)C)=C1	REAL300004288432	1	43	0.0	-55.33	326.94	6.52	-48.81
C[N@@H+]1CCN(C(=O)C2=CC=C(CCC(=O)[O-])C=C2)C(C)(C)C1	REAL300004288433	0	46	0.0	-75.53	343.29	9.61	-65.92
C[N@H+]1CCN(C(=O)C2=CC=C(CCC(=O)[O-])C=C2)C(C)(C)C1	REAL300004288433	1	46	0.0	-77.39	342.93	9.59	-67.80
C[N@@H+]1CCN(C(=O)C2CC3(C2)C(C(=O)[O-])C3(F)F)C(C)(C)C1	REAL300004288434	0	44	0.0	-76.53	337.64	8.95	-67.58
C[N@H+]1CCN(C(=O)C2CC3(C2)C(C(=O)[O-])C3(F)F)C(C)(C)C1	REAL300004288434	1	44	0.0	-69.88	334.83	8.86	-61.02
C[N@@H+]1CCN(C(=O)C2=CC3=C(SC(C(=O)[O-])=C3)S2)C(C)(C)C1	REAL300004288435	1	40	0.0	-82.00	328.23	8.59	-73.41
C[N@H+]1CCN(C(=O)C2=CC3=C(SC(C(=O)[O-])=C3)S2)C(C)(C)C1	REAL300004288435	1	40	0.0	-79.43	329.60	8.64	-70.79
COC1=CC(C(=O)[O-])=C(Cl)C(C(=O)N2CC[N@H+](C)CC2(C)C)=C1	REAL300004288436	1	44	0.0	-79.74	338.23	7.67	-72.07
COC1=CC(C(=O)[O-])=C(Cl)C(C(=O)N2CC[N@@H+](C)CC2(C)C)=C1	REAL300004288436	1	44	0.0	-79.45	338.58	7.72	-71.73
C[N@@H+]1CCN(C(=O)C2=CC3=C(C(=O)[O-])C=CC=C3S2)C(C)(C)C1	REAL300004288437	1	43	0.0	-85.46	334.99	9.34	-76.12
C[N@H+]1CCN(C(=O)C2=CC3=C(C(=O)[O-])C=CC=C3S2)C(C)(C)C1	REAL300004288437	1	43	0.0	-84.89	335.17	9.35	-75.54
C[N@@H+]1CCN(C(=O)CCC2=CC=CN=C2C(=O)[O-])C(C)(C)C1	REAL300004288438	0	45	0.0	-72.57	335.08	7.93	-64.64
C[N@H+]1CCN(C(=O)CCC2=CC=CN=C2C(=O)[O-])C(C)(C)C1	REAL300004288438	1	45	0.0	-74.63	335.74	7.91	-66.72
C[N@@H+]1CCN(C(=O)/C=C/C2=CC=C(C(=O)[O-])C=C2)C(C)(C)C1	REAL300004288439	0	44	0.0	-81.84	335.46	9.63	-72.21
C[N@H+]1CCN(C(=O)/C=C/C2=CC=C(C(=O)[O-])C=C2)C(C)(C)C1	REAL300004288439	1	44	0.0	-81.95	335.43	9.60	-72.35
C[N@@H+]1CCN(C(=O)C2=CC3=C(N2)C(C(=O)[O-])=CS3)C(C)(C)C1	REAL300004288440	0	41	0.0	-65.80	324.33	7.63	-58.17
C[N@H+]1CCN(C(=O)C2=CC3=C(N2)C(C(=O)[O-])=CS3)C(C)(C)C1	REAL300004288440	1	41	0.0	-65.78	323.94	7.65	-58.13
C[N@@H+]1CCN(C(=O)C2=CC3=C(C=C(C(=O)[O-])S3)N2)C(C)(C)C1	REAL300004288441	0	41	0.0	-78.96	324.58	7.76	-71.20
C[N@H+]1CCN(C(=O)C2=CC3=C(C=C(C(=O)[O-])S3)N2)C(C)(C)C1	REAL300004288441	1	41	0.0	-79.00	324.43	7.76	-71.24
C[N@@H+]1CCN(C(=O)C2=CC3=C(N2)C(C(=O)[O-])=CO3)C(C)(C)C1	REAL300004288442	1	41	0.0	-67.66	315.23	6.77	-60.89
C[N@H+]1CCN(C(=O)C2=CC3=C(N2)C(C(=O)[O-])=CO3)C(C)(C)C1	REAL300004288442	1	41	0.0	-67.65	315.27	6.78	-60.87
C[N@@H+]1CCN(C(=O)C=CC2=CC=C(C(=O)[O-])N=C2)C(C)(C)C1	REAL300004288443	0	43	0.0	-82.38	331.22	7.84	-74.54
C[N@H+]1CCN(C(=O)C=CC2=CC=C(C(=O)[O-])N=C2)C(C)(C)C1	REAL300004288443	1	43	0.0	-82.40	331.22	7.84	-74.56
C[N@@H+]1CCN(C(=O)C2=CC=CC3=C(C(=O)[O-])C=CC=C23)C(C)(C)C1	REAL300004288444	0	46	0.0	-80.84	340.83	10.17	-70.67
C[N@H+]1CCN(C(=O)C2=CC=CC3=C(C(=O)[O-])C=CC=C23)C(C)(C)C1	REAL300004288444	1	46	0.0	-80.49	340.93	10.13	-70.36
CC1=CC(C(=O)[O-])=CC=C1CC(=O)N1CC[N@@H+](C)CC1(C)C	REAL300004288445	0	46	0.0	-92.68	343.31	9.58	-83.10
CC1=CC(C(=O)[O-])=CC=C1CC(=O)N1CC[N@H+](C)CC1(C)C	REAL300004288445	1	46	0.0	-92.09	343.38	9.59	-82.50
C[N@@H+]1CCN(C(=O)CC2=CC=C(C(=O)[O-])C(F)=C2)C(C)(C)C1	REAL300004288446	0	43	0.0	-94.48	331.28	9.13	-85.35
C[N@H+]1CCN(C(=O)CC2=CC=C(C(=O)[O-])C(F)=C2)C(C)(C)C1	REAL300004288446	1	43	0.0	-93.98	331.19	9.15	-84.83
C[N@@H+]1CCN(C(=O)C2=C3CCCCC3=C(C(=O)[O-])S2)C(C)(C)C1	REAL300004288447	1	47	0.0	-72.13	352.22	9.64	-62.49
C[N@H+]1CCN(C(=O)C2=C3CCCCC3=C(C(=O)[O-])S2)C(C)(C)C1	REAL300004288447	1	47	0.0	-71.01	353.77	9.76	-61.25
O=C([O-])C1=CC=C(C(=O)NC2=CC=CC(CC[NH+]3CCCC3)=C2)C=C1	REAL300004288467	0	47	0.0	-78.63	375.96	10.99	-67.64
O=C([O-])COC1=CC=CC(C(=O)NC2=CC=CC(CC[NH+]3CCCC3)=C2)=C1	REAL300004288468	0	51	0.0	-87.02	407.05	11.26	-75.76
O=C([O-])C1=CC=CC(C(=O)NC2=CC=CC(CC[NH+]3CCCC3)=C2)=C1	REAL300004288469	0	47	0.0	-90.54	374.95	10.95	-79.59
O=C([O-])C1=CC=C(C(=O)NC2=CC=CC(CC[NH+]3CCCC3)=C2)S1	REAL300004288470	0	44	0.0	-72.27	369.23	10.12	-62.15
O=C([O-])C1=CC=CC(C(=O)NC2=CC=CC(CC[NH+]3CCCC3)=C2)=N1	REAL300004288471	0	46	0.0	-69.30	374.06	9.27	-60.03
CC(SC1=CC=CC=C1C(=O)NC1=CC=CC(CC[NH+]2CCCC2)=C1)C(=O)[O-]	REAL300004288472	0	54	0.0	-87.11	428.28	12.73	-74.38
O=C([O-])C1=CC=C(CCC(=O)NC2=CC=CC(CC[NH+]3CCCC3)=C2)C=C1	REAL300004288473	0	53	0.0	-83.00	422.04	12.48	-70.52
O=C([O-])C1=CC(C(=O)NC2=CC=CC(CC[NH+]3CCCC3)=C2)=CC=N1	REAL300004288474	0	46	0.0	-91.96	372.06	9.22	-82.74
O=C([O-])C1=CC=C(C=CC(=O)NC2=CC=CC(CC[NH+]3CCCC3)=C2)C=C1	REAL300004288475	0	51	0.0	-82.81	409.44	12.14	-70.67
O=C([O-])C1=CC(C(=O)NC2=CC=CC(CC[NH+]3CCCC3)=C2)=CC([N+](=O)[O-])=C1	REAL300004288476	0	49	0.0	-65.53	403.11	11.62	-53.91
O=C([O-])C1=CC(C(=O)NC2=CC=CC(CC[NH+]3CCCC3)=C2)=CC([N+](=O)[O-])=C1	REAL300004288477	0	49	0.0	-65.53	403.11	11.62	-53.91
O=C([O-])C1=CC=C(C(=O)NC2=CC=CC(CC[NH+]3CCCC3)=C2)O1	REAL300004288478	0	44	0.0	-68.18	362.39	9.39	-58.79
O=C([O-])C1=CC=CC=C1CCC(=O)NC1=CC=CC(CC[NH+]2CCCC2)=C1	REAL300004288479	0	53	0.0	-77.35	412.64	12.19	-65.16
CC1=CC(C(=O)NC2=CC=CC(CC[NH+]3CCCC3)=C2)=CC(C)=C1OCC(=O)[O-]	REAL300004288480	0	57	0.0	-79.54	451.05	12.82	-66.72
O=C([O-])C1=CC(CC(=O)NC2=CC=CC(CC[NH+]3CCCC3)=C2)=CC=C1	REAL300004288481	0	50	0.0	-91.33	399.62	11.62	-79.71
O=C([O-])C1(C(=O)NC2=CC=CC(CC[NH+]3CCCC3)=C2)CC1	REAL300004288482	0	44	0.0	-66.22	348.06	9.47	-56.75
O=C([O-])C1(C(=O)NC2=CC=CC(CC[NH+]3CCCC3)=C2)CC1	REAL300004288483	0	44	0.0	-66.22	348.06	9.47	-56.75
O=C([O-])C1CCCC(C(=O)NC2=CC=CC(CC[NH+]3CCCC3)=C2)C1	REAL300004288484	0	53	0.0	-90.00	395.35	11.06	-78.94
O=C([O-])C1=CC=C(C(=O)NC2=CC=CC(CC[NH+]3CCCC3)=C2)C=N1	REAL300004288485	0	46	0.0	-78.26	371.84	9.21	-69.05
O=C([O-])C1=CC=C(C(=O)NC2=CC=CC(CC[NH+]3CCCC3)=C2)N=C1	REAL300004288486	0	46	0.0	-69.64	372.62	9.21	-60.43
CC(C)(CC(=O)[O-])CC(=O)NC1=CC=CC(CC[NH+]2CCCC2)=C1	REAL300004288487	0	52	0.0	-78.80	385.12	10.42	-68.38
O=C([O-])C1=CC=C(C(=O)NC2=CC=CC(CC[NH+]3CCCC3)=C2)C(F)=C1	REAL300004288488	0	47	0.0	-77.96	380.47	11.06	-66.90
O=C([O-])C1=CN=C(C(=O)NC2=CC=CC(CC[NH+]3CCCC3)=C2)C=N1	REAL300004288489	0	45	0.0	-71.57	368.20	7.35	-64.22
O=C([O-])[C@H]1CC[C@H](C(=O)NC2=CC=CC(CC[NH+]3CCCC3)=C2)CC1	REAL300004288490	0	53	0.0	-78.13	401.01	11.20	-66.93
O=C([O-])C1CCC(C(=O)NC2=CC=CC(CC[NH+]3CCCC3)=C2)CC1	REAL300004288491	0	53	0.0	-78.84	402.34	11.22	-67.62
O=C([O-])C1=CC=C(CC(=O)NC2=CC=CC(CC[NH+]3CCCC3)=C2)C=C1	REAL300004288492	0	50	0.0	-91.03	399.62	11.63	-79.40
O=C([O-])C1=CN(CC(=O)NC2=CC=CC(CC[NH+]3CCCC3)=C2)N=N1	REAL300004288493	0	46	0.0	-93.42	376.76	7.62	-85.80
CC1=NC(C(=O)NC2=CC=CC(CC[NH+]3CCCC3)=C2)=CC=C1C(=O)[O-]	REAL300004288494	0	49	0.0	-63.85	389.14	9.77	-54.08
O=C([O-])C1=CC=C(C(=O)NC2=CC=CC(CC[NH+]3CCCC3)=C2)C=C1	REAL300004288495	0	47	0.0	-78.63	375.96	10.99	-67.64
O=C([O-])[C@@H]1CC[C@H](C(=O)NC2=CC=CC(CC[NH+]3CCCC3)=C2)C1	REAL300004288496	0	50	0.0	-85.59	383.04	10.58	-75.01
O=C([O-])CC1=CC=CC(C(=O)NC2=CC=CC(CC[NH+]3CCCC3)=C2)=C1	REAL300004288497	0	50	0.0	-85.27	397.13	11.71	-73.56
O=C([O-])CC1=C(C(=O)NC2=CC=CC(CC[NH+]3CCCC3)=C2)C=CO1	REAL300004288498	0	47	0.0	-87.76	378.44	9.92	-77.84
CC1=COC(CC(=O)[O-])=C1C(=O)NC1=CC=CC(CC[NH+]2CCCC2)=C1	REAL300004288499	0	50	0.0	-64.35	404.51	10.48	-53.87
O=C([O-])C1=CC=NC(C(=O)NC2=CC=CC(CC[NH+]3CCCC3)=C2)=C1	REAL300004288500	0	46	0.0	-77.33	373.55	9.28	-68.05
O=C([O-])C12CC(C(=O)NC3=CC=CC(CC[NH+]4CCCC4)=C3)(C1)C2	REAL300004288501	0	48	0.0	-77.35	377.77	10.44	-66.91
O=C([O-])C1(C(=O)NC2=CC=CC(CC[NH+]3CCCC3)=C2)CCC1	REAL300004288502	0	47	0.0	-68.07	362.26	9.91	-58.16
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CC(C)(CCC(=O)[O-])C(=O)NC1=CC=CC(CC[NH+]2CCCC2)=C1	REAL300004288525	0	52	0.0	-85.30	392.95	10.49	-74.81
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CCCC(C(=O)[O-])C(=O)NC1=CC=CC(CC[NH+]2CCCC2)=C1	REAL300004288561	0	49	0.0	-70.36	381.14	10.16	-60.20
CC1=CC(C(=O)[O-])=CC=C1C(=O)NC1=CC=CC(CC[NH+]2CCCC2)=C1	REAL300004288562	0	50	0.0	-77.18	392.01	11.67	-65.51
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CC1=C(C(=O)[O-])C(C(=O)NC2=CC=CC(CC[NH+]3CCCC3)=C2)=NN1	REAL300004288569	0	47	0.0	-85.61	373.11	8.79	-76.82
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COC(C(=O)[O-])C(=O)NC1=CC=CC(CC[NH+]2CCCC2)=C1	REAL300004288573	0	44	0.0	-71.35	350.14	8.57	-62.78
C[C@]1(C(=O)NC2=CC=CC(CC[NH+]3CCCC3)=C2)C[C@H]1C(=O)[O-]	REAL300004288574	0	47	0.0	-67.07	365.20	10.84	-56.23
CC1=C(C(=O)NC2=CC=CC(CC[NH+]3CCCC3)=C2)C=C(C(=O)[O-])S1	REAL300004288575	0	47	0.0	-70.00	384.49	10.79	-59.21
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O=C([O-])C1(C(=O)NC2=CC=CC(CC[NH+]3CCCC3)=C2)CC2(CCC2)C1	REAL300004288582	0	54	0.0	-69.20	406.61	11.62	-57.58
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CC1=C(C(=O)[O-])C=CC=C1C(=O)NC1=CC=CC(CC[NH+]2CCCC2)=C1	REAL300004288587	0	50	0.0	-86.22	385.80	11.55	-74.67
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CC(C)[C@]1(C(=O)NC2=CC=CC(CC[NH+]3CCCC3)=C2)C[C@H]1C(=O)[O-]	REAL300004288593	0	53	0.0	-70.88	405.90	11.00	-59.88
CC1=CC(C(=O)[O-])=CC=C1CC(=O)NC1=CC=CC(CC[NH+]2CCCC2)=C1	REAL300004288594	0	53	0.0	-91.77	417.09	12.15	-79.62
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CC1=CC=CC=C1CC(CO)NC(=O)C[N@@H+]1CCCC(C(=O)[O-])C1	REAL300004288676	0	50	0.0	-46.98	383.30	6.29	-40.69
CC1=CC=CC=C1CC(CO)NC(=O)C[N@H+]1CCCC(C(=O)[O-])C1	REAL300004288676	1	50	0.0	-46.12	377.43	6.35	-39.77
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CC1=NNC2=CC(NC(=O)C[N@@H+]3CCCC(C(=O)[O-])C3)=CC=C12	REAL300004288848	0	43	0.0	-52.22	331.83	6.13	-46.09
CC1=NNC2=CC(NC(=O)C[N@H+]3CCCC(C(=O)[O-])C3)=CC=C12	REAL300004288848	1	43	0.0	-56.17	333.32	6.60	-49.57
CC1=C2C=CC(NC(=O)C[N@@H+]3CCCC(C(=O)[O-])C3)=CC2=NN1	REAL300004288848	1	43	0.0	-52.61	331.75	6.17	-46.44
CC1=C2C=CC(NC(=O)C[N@H+]3CCCC(C(=O)[O-])C3)=CC2=NN1	REAL300004288848	1	43	0.0	-52.77	332.89	6.59	-46.18
CC(C)(O)C1=CC=C(CNC(=O)C[N@@H+]2CCCC(C(=O)[O-])C2)C=C1	REAL300004288986	0	50	0.0	-48.85	377.61	6.21	-42.64
CC(C)(O)C1=CC=C(CNC(=O)C[N@H+]2CCCC(C(=O)[O-])C2)C=C1	REAL300004288986	1	50	0.0	-46.45	377.62	5.66	-40.79
CC1=CC=CC2=C1CN(C(=O)C[N@@H+]1CCCC(C(=O)[O-])C1)CC2	REAL300004289083	0	47	0.0	-48.97	350.46	10.16	-38.81
CC1=CC=CC2=C1CN(C(=O)C[N@H+]1CCCC(C(=O)[O-])C1)CC2	REAL300004289083	1	47	0.0	-45.24	343.02	9.72	-35.52
CC1=NN2CCN(C(=O)C[N@@H+]3CCCC(C(=O)[O-])C3)CC2=N1	REAL300004289273	0	43	0.0	-54.99	331.13	7.24	-47.75
CC1=NN2CCN(C(=O)C[N@H+]3CCCC(C(=O)[O-])C3)CC2=N1	REAL300004289273	1	43	0.0	-56.31	331.03	7.25	-49.06
CC(=O)C1=CC=C(NC(=O)C[N@@H+]2CCCC(C(=O)[O-])C2)C=C1C	REAL300004289361	1	45	0.0	-54.38	346.48	8.38	-46.00
CC(=O)C1=CC=C(NC(=O)C[N@H+]2CCCC(C(=O)[O-])C2)C=C1C	REAL300004289361	1	45	0.0	-53.19	341.40	8.39	-44.80
O=C([O-])C1CCC[N@H+](CC(=O)NCC2=CC=NC(C(F)(F)F)=C2)C1	REAL300004289510	0	42	0.0	-54.22	351.32	6.67	-47.55
O=C([O-])C1CCC[N@@H+](CC(=O)NCC2=CC=NC(C(F)(F)F)=C2)C1	REAL300004289510	1	42	0.0	-52.44	345.10	6.65	-45.79
O=C([O-])C1CCC[N@H+](CC(=O)NCC2=CC=C(C3CCCCC3)C=C2)C1	REAL300004289690	0	56	0.0	-47.31	418.55	11.23	-36.08
O=C([O-])C1CCC[N@@H+](CC(=O)NCC2=CC=C(C3CCCCC3)C=C2)C1	REAL300004289690	1	56	0.0	-46.04	412.34	11.21	-34.83
C[N@@H+]1CCCC2(CCN(C(=O)C3=CC=C(C(=O)[O-])C=C3)C2)C1	REAL300004289743	0	44	0.0	-75.99	329.02	8.83	-67.16
C[N@H+]1CCCC2(CCN(C(=O)C3=CC=C(C(=O)[O-])C=C3)C2)C1	REAL300004289743	1	44	0.0	-76.39	329.89	8.82	-67.57
C[N@@H+]1CCCC2(CCN(C(=O)C3=CC=CC(OCC(=O)[O-])=C3)C2)C1	REAL300004289744	0	48	0.0	-84.21	360.68	9.11	-75.10
C[N@H+]1CCCC2(CCN(C(=O)C3=CC=CC(OCC(=O)[O-])=C3)C2)C1	REAL300004289744	1	48	0.0	-78.57	360.28	9.05	-69.52
C[N@@H+]1CCCC2(CCN(C(=O)C3=CC=CC(C(=O)[O-])=C3)C2)C1	REAL300004289745	0	44	0.0	-63.93	329.39	8.80	-55.13
C[N@H+]1CCCC2(CCN(C(=O)C3=CC=CC(C(=O)[O-])=C3)C2)C1	REAL300004289745	1	44	0.0	-86.81	330.23	8.84	-77.97
C[N@@H+]1CCCC2(CCN(C(=O)C3=CC=C(C(=O)[O-])S3)C2)C1	REAL300004289746	0	41	0.0	-75.23	323.74	8.04	-67.19
C[N@H+]1CCCC2(CCN(C(=O)C3=CC=C(C(=O)[O-])S3)C2)C1	REAL300004289746	1	41	0.0	-69.81	323.13	8.06	-61.75
C[N@@H+]1CCCC2(CCN(C(=O)C3=CC=CC(C(=O)[O-])=N3)C2)C1	REAL300004289747	0	43	0.0	-62.06	327.69	7.97	-54.09
C[N@H+]1CCCC2(CCN(C(=O)C3=CC=CC(C(=O)[O-])=N3)C2)C1	REAL300004289747	1	43	0.0	-62.32	329.72	7.96	-54.36
CC(SC1=CC=CC=C1C(=O)N1CCC2(C1)CCC[N@H+](C)C2)C(=O)[O-]	REAL300004289748	0	51	0.0	-69.53	388.16	10.67	-58.86
CC(SC1=CC=CC=C1C(=O)N1CCC2(C1)CCC[N@@H+](C)C2)C(=O)[O-]	REAL300004289748	1	51	0.0	-88.45	387.29	10.69	-77.76
CCOC1=CC(C(=O)N2CCC3(C2)CCC[N@H+](C)C3)=CC=C1OCC(=O)[O-]	REAL300004289749	0	55	0.0	-77.84	411.26	9.74	-68.10
CCOC1=CC(C(=O)N2CCC3(C2)CCC[N@@H+](C)C3)=CC=C1OCC(=O)[O-]	REAL300004289749	1	55	0.0	-86.68	411.47	9.78	-76.90
C[N@@H+]1CCCC2(CCN(C(=O)CCC3=CC=C(C(=O)[O-])C=C3)C2)C1	REAL300004289750	0	50	0.0	-79.46	381.15	10.84	-68.62
C[N@H+]1CCCC2(CCN(C(=O)CCC3=CC=C(C(=O)[O-])C=C3)C2)C1	REAL300004289750	1	50	0.0	-82.89	379.61	10.78	-72.11
C[N@@H+]1CCCC2(CCN(C(=O)C3=CC=NC(C(=O)[O-])=C3)C2)C1	REAL300004289751	0	43	0.0	-89.92	325.24	7.09	-82.83
C[N@H+]1CCCC2(CCN(C(=O)C3=CC=NC(C(=O)[O-])=C3)C2)C1	REAL300004289751	1	43	0.0	-88.96	326.13	7.10	-81.86
C[N@@H+]1CCCC2(CCN(C(=O)C=CC3=CC=C(C(=O)[O-])C=C3)C2)C1	REAL300004289752	0	48	0.0	-83.15	366.94	10.54	-72.61
C[N@H+]1CCCC2(CCN(C(=O)C=CC3=CC=C(C(=O)[O-])C=C3)C2)C1	REAL300004289752	1	48	0.0	-79.41	366.78	10.44	-68.97
C[N@@H+]1CCCC2(CCN(C(=O)CNS(=O)(=O)C3=CC=C(C(=O)[O-])C=C3)C2)C1	REAL300004289753	0	52	0.0	-74.87	413.82	5.71	-69.16
C[N@H+]1CCCC2(CCN(C(=O)CNS(=O)(=O)C3=CC=C(C(=O)[O-])C=C3)C2)C1	REAL300004289753	1	52	0.0	-75.55	412.19	5.62	-69.93
C[N@@H+]1CCCC2(CCN(C(=O)C3=CC(C(=O)[O-])=CC([N+](=O)[O-])=C3)C2)C1	REAL300004289754	0	46	0.0	-79.04	358.16	9.44	-69.60
C[N@H+]1CCCC2(CCN(C(=O)C3=CC(C(=O)[O-])=CC([N+](=O)[O-])=C3)C2)C1	REAL300004289754	1	46	0.0	-67.33	358.41	9.51	-57.82
C[N@@H+]1CCCC2(CCN(C(=O)C3=CC(C(=O)[O-])=CC([N+](=O)[O-])=C3)C2)C1	REAL300004289755	0	46	0.0	-79.04	358.16	9.44	-69.60
C[N@H+]1CCCC2(CCN(C(=O)C3=CC(C(=O)[O-])=CC([N+](=O)[O-])=C3)C2)C1	REAL300004289755	1	46	0.0	-67.33	358.41	9.51	-57.82
CC1=C(C(=O)[O-])C=NN1C1=CC=C(C(=O)N2CCC3(C2)CCC[N@@H+](C)C3)C=C1	REAL300004289756	0	54	0.0	-81.61	404.01	10.36	-71.25
CC1=C(C(=O)[O-])C=NN1C1=CC=C(C(=O)N2CCC3(C2)CCC[N@H+](C)C3)C=C1	REAL300004289756	1	54	0.0	-84.01	403.15	10.32	-73.69
C[N@@H+]1CCCC2(CCN(C(=O)C3=CC(C(=O)[O-])=NN3C3=CC=CC=C3)C2)C1	REAL300004289757	0	51	0.0	-82.62	387.29	9.98	-72.64
C[N@H+]1CCCC2(CCN(C(=O)C3=CC(C(=O)[O-])=NN3C3=CC=CC=C3)C2)C1	REAL300004289757	1	51	0.0	-75.82	387.13	9.95	-65.87
C[N@@H+]1CCCC2(CCN(C(=O)CCC3=CC=CC=C3C(=O)[O-])C2)C1	REAL300004289758	0	50	0.0	-80.38	370.40	10.50	-69.88
C[N@H+]1CCCC2(CCN(C(=O)CCC3=CC=CC=C3C(=O)[O-])C2)C1	REAL300004289758	1	50	0.0	-79.13	370.93	10.49	-68.64
CC1=CC(C(=O)N2CCC3(C2)CCC[N@@H+](C)C3)=CC(C)=C1OCC(=O)[O-]	REAL300004289759	0	54	0.0	-80.06	401.89	10.44	-69.62
CC1=CC(C(=O)N2CCC3(C2)CCC[N@H+](C)C3)=CC(C)=C1OCC(=O)[O-]	REAL300004289759	1	54	0.0	-83.43	403.73	10.67	-72.76
C[N@@H+]1CCCC2(CCN(C(=O)CC3=CC=CC(C(=O)[O-])=C3)C2)C1	REAL300004289760	0	47	0.0	-89.15	359.75	10.03	-79.12
C[N@H+]1CCCC2(CCN(C(=O)CC3=CC=CC(C(=O)[O-])=C3)C2)C1	REAL300004289760	1	47	0.0	-89.43	358.22	9.96	-79.47
C[N@@H+]1CCCC2(CCN(C(=O)C3CCCC(C(=O)[O-])C3)C2)C1	REAL300004289761	0	50	0.0	-85.67	359.09	9.21	-76.46
C[N@H+]1CCCC2(CCN(C(=O)C3CCCC(C(=O)[O-])C3)C2)C1	REAL300004289761	1	50	0.0	-80.38	360.66	9.29	-71.09
C[N@@H+]1CCCC2(CCN(C(=O)C3=CC=C(C(=O)[O-])N=C3)C2)C1	REAL300004289762	0	43	0.0	-79.15	325.81	6.94	-72.21
C[N@H+]1CCCC2(CCN(C(=O)C3=CC=C(C(=O)[O-])N=C3)C2)C1	REAL300004289762	1	43	0.0	-71.41	325.73	7.03	-64.38
C[N@@H+]1CCCC2(CCN(C(=O)C3=CC=C(C(=O)[O-])C=N3)C2)C1	REAL300004289763	0	43	0.0	-70.24	326.85	7.88	-62.36
C[N@H+]1CCCC2(CCN(C(=O)C3=CC=C(C(=O)[O-])C=N3)C2)C1	REAL300004289763	1	43	0.0	-63.98	328.99	7.96	-56.02
C[N@@H+]1CCCC2(CCN(C(=O)C3=CC=C(C(=O)[O-])C=C3F)C2)C1	REAL300004289764	0	44	0.0	-79.30	336.30	8.92	-70.38
C[N@H+]1CCCC2(CCN(C(=O)C3=CC=C(C(=O)[O-])C=C3F)C2)C1	REAL300004289764	1	44	0.0	-80.51	333.14	8.91	-71.60
C[N@@H+]1CCCC2(CCN(C(=O)C3=CN=C(C(=O)[O-])C=N3)C2)C1	REAL300004289765	0	42	0.0	-73.04	323.78	6.16	-66.88
C[N@H+]1CCCC2(CCN(C(=O)C3=CN=C(C(=O)[O-])C=N3)C2)C1	REAL300004289765	1	42	0.0	-68.64	323.30	6.12	-62.52
C[N@@H+]1CCCC2(CCN(C(=O)[C@H]3CC[C@H](C(=O)[O-])CC3)C2)C1	REAL300004289766	0	50	0.0	-73.86	359.53	9.39	-64.47
C[N@H+]1CCCC2(CCN(C(=O)[C@H]3CC[C@H](C(=O)[O-])CC3)C2)C1	REAL300004289766	1	50	0.0	-69.11	359.02	9.41	-59.70
C[N@@H+]1CCCC2(CCN(C(=O)C3CCC(C(=O)[O-])CC3)C2)C1	REAL300004289767	0	50	0.0	-88.25	348.18	9.10	-79.15
C[N@H+]1CCCC2(CCN(C(=O)C3CCC(C(=O)[O-])CC3)C2)C1	REAL300004289767	1	50	0.0	-73.78	348.69	9.02	-64.76
C[N@@H+]1CCCC2(CCN(C(=O)CC3=CC=C(C(=O)[O-])C=C3)C2)C1	REAL300004289768	0	47	0.0	-90.23	357.60	9.95	-80.28
C[N@H+]1CCCC2(CCN(C(=O)CC3=CC=C(C(=O)[O-])C=C3)C2)C1	REAL300004289768	1	47	0.0	-86.87	358.14	9.95	-76.92
C[N@@H+]1CCCC2(CCN(C(=O)CN3C=C(C(=O)[O-])N=N3)C2)C1	REAL300004289769	0	43	0.0	-88.75	336.91	5.97	-82.78
C[N@H+]1CCCC2(CCN(C(=O)CN3C=C(C(=O)[O-])N=N3)C2)C1	REAL300004289769	1	43	0.0	-92.17	336.44	5.92	-86.25
CC1=NC(C(=O)N2CCC3(C2)CCC[N@@H+](C)C3)=CC=C1C(=O)[O-]	REAL300004289770	0	46	0.0	-68.93	343.27	8.47	-60.46
CC1=NC(C(=O)N2CCC3(C2)CCC[N@H+](C)C3)=CC=C1C(=O)[O-]	REAL300004289770	1	46	0.0	-66.62	343.75	8.44	-58.18
C[N@@H+]1CCCC2(CCN(C(=O)C3=CC(Br)=CC(C(=O)[O-])=C3)C2)C1	REAL300004289771	0	44	0.0	-66.89	351.28	9.39	-57.50
C[N@H+]1CCCC2(CCN(C(=O)C3=CC(Br)=CC(C(=O)[O-])=C3)C2)C1	REAL300004289771	1	44	0.0	-80.14	351.51	9.46	-70.68
C[N@@H+]1CCCC2(CCN(C(=O)C3=CC=C(C(=O)[O-])C=C3)C2)C1	REAL300004289772	0	44	0.0	-75.99	329.02	8.83	-67.16
C[N@H+]1CCCC2(CCN(C(=O)C3=CC=C(C(=O)[O-])C=C3)C2)C1	REAL300004289772	1	44	0.0	-76.39	329.89	8.82	-67.57
C[N@@H+]1CCCC2(CCN(C(=O)C3=CC=CC(CC(=O)[O-])=C3)C2)C1	REAL300004289773	0	47	0.0	-85.27	351.55	9.58	-75.69
C[N@H+]1CCCC2(CCN(C(=O)C3=CC=CC(CC(=O)[O-])=C3)C2)C1	REAL300004289773	1	47	0.0	-82.18	352.45	9.62	-72.56
C[N@@H+]1CCCC2(CCN(C(=O)C3=CC=CC=C3C3=CC=CC=C3C(=O)[O-])C2)C1	REAL300004289774	0	54	0.0	-79.98	397.48	11.88	-68.10
C[N@H+]1CCCC2(CCN(C(=O)C3=CC=CC=C3C3=CC=CC=C3C(=O)[O-])C2)C1	REAL300004289774	1	54	0.0	-72.52	397.96	11.98	-60.54
C[N@@H+]1CCCC2(CCN(C(=O)C3=C(CC(=O)[O-])OC=C3)C2)C1	REAL300004289775	0	44	0.0	-82.67	329.76	7.83	-74.84
C[N@H+]1CCCC2(CCN(C(=O)C3=C(CC(=O)[O-])OC=C3)C2)C1	REAL300004289775	1	44	0.0	-76.55	331.31	7.87	-68.68
CC1=COC(CC(=O)[O-])=C1C(=O)N1CCC2(C1)CCC[N@@H+](C)C2	REAL300004289776	0	47	0.0	-75.00	363.30	8.86	-66.14
CC1=COC(CC(=O)[O-])=C1C(=O)N1CCC2(C1)CCC[N@H+](C)C2	REAL300004289776	1	47	0.0	-74.35	363.14	8.78	-65.57
C[N@@H+]1CCCC2(CCN(C(=O)C3=CC(C(=O)[O-])=CC=N3)C2)C1	REAL300004289777	0	43	0.0	-79.38	327.18	8.01	-71.37
C[N@H+]1CCCC2(CCN(C(=O)C3=CC(C(=O)[O-])=CC=N3)C2)C1	REAL300004289777	1	43	0.0	-70.68	329.15	7.98	-62.70
C[N@@H+]1CCCC2(CCN(C(=O)CC3CCC(C(=O)[O-])CC3)C2)C1	REAL300004289778	0	53	0.0	-82.06	378.56	10.26	-71.80
C[N@H+]1CCCC2(CCN(C(=O)CC3CCC(C(=O)[O-])CC3)C2)C1	REAL300004289778	1	53	0.0	-85.74	378.35	10.23	-75.51
C[N@@H+]1CCCC2(CCN(C(=O)C34CCC(C(=O)[O-])(CC3)C4)C2)C1	REAL300004289779	0	51	0.0	-89.51	360.38	9.47	-80.04
C[N@H+]1CCCC2(CCN(C(=O)C34CCC(C(=O)[O-])(CC3)C4)C2)C1	REAL300004289779	1	51	0.0	-72.22	358.03	9.27	-62.95
C[N@@H+]1CCCC2(CCN(C(=O)C34CCC(C(=O)[O-])(CC3)CC4)C2)C1	REAL300004289780	0	54	0.0	-75.01	368.58	9.59	-65.42
C[N@H+]1CCCC2(CCN(C(=O)C34CCC(C(=O)[O-])(CC3)CC4)C2)C1	REAL300004289780	1	54	0.0	-77.39	368.56	9.59	-67.80
C[N@@H+]1CCCC2(CCN(C(=O)C3=CC=NC4=C(C(=O)[O-])C=NN43)C2)C1	REAL300004289781	0	46	0.0	-97.54	361.58	7.97	-89.57
C[N@H+]1CCCC2(CCN(C(=O)C3=CC=NC4=C(C(=O)[O-])C=NN43)C2)C1	REAL300004289781	1	46	0.0	-94.46	363.13	8.01	-86.45
C[N@@H+]1CCCC2(CCN(C(=O)C3=C(CC(=O)[O-])C4=CC=CC=C4N3)C2)C1	REAL300004289782	0	51	0.0	-92.16	380.41	10.09	-82.07
C[N@H+]1CCCC2(CCN(C(=O)C3=C(CC(=O)[O-])C4=CC=CC=C4N3)C2)C1	REAL300004289782	1	51	0.0	-81.83	381.85	10.11	-71.72
C[N@@H+]1CCCC2(CCN(C(=O)CC3CCCC4=CC=C(C(=O)[O-])C=C43)C2)C1	REAL300004289783	0	57	0.0	-71.44	412.66	12.17	-59.27
C[N@H+]1CCCC2(CCN(C(=O)CC3CCCC4=CC=C(C(=O)[O-])C=C43)C2)C1	REAL300004289783	1	57	0.0	-67.49	414.00	12.29	-55.20
CC1=C(C(=O)N2CCC3(C2)CCC[N@@H+](C)C3)C=C(C(=O)[O-])O1	REAL300004289784	0	44	0.0	-73.85	332.32	8.11	-65.74
CC1=C(C(=O)N2CCC3(C2)CCC[N@H+](C)C3)C=C(C(=O)[O-])O1	REAL300004289784	1	44	0.0	-66.70	333.77	8.10	-58.60
CC1=C(C(=O)[O-])OC(C(=O)N2CCC3(C2)CCC[N@@H+](C)C3)=C1	REAL300004289785	0	44	0.0	-69.43	334.17	8.13	-61.30
CC1=C(C(=O)[O-])OC(C(=O)N2CCC3(C2)CCC[N@H+](C)C3)=C1	REAL300004289785	1	44	0.0	-63.12	336.59	8.24	-54.88
C[N@@H+]1CCCC2(CCN(C(=O)CN3C=C(C(=O)[O-])C=N3)C2)C1	REAL300004289786	0	44	0.0	-79.34	340.22	7.37	-71.97
C[N@H+]1CCCC2(CCN(C(=O)CN3C=C(C(=O)[O-])C=N3)C2)C1	REAL300004289786	1	44	0.0	-88.51	341.32	7.41	-81.10
C[N@@H+]1CCCC2(CCN(C(=O)C3=CC=C(C=CC(=O)[O-])O3)C2)C1	REAL300004289787	0	45	0.0	-67.41	349.49	8.87	-58.54
C[N@H+]1CCCC2(CCN(C(=O)C3=CC=C(C=CC(=O)[O-])O3)C2)C1	REAL300004289787	1	45	0.0	-68.16	349.75	8.90	-59.26
C[N@@H+]1CCCC2(CCN(C(=O)C3(C(=O)[O-])CC4(CCC4)C3)C2)C1	REAL300004289788	0	51	0.0	-68.63	359.86	9.40	-59.23
C[N@H+]1CCCC2(CCN(C(=O)C3(C(=O)[O-])CC4(CCC4)C3)C2)C1	REAL300004289788	1	51	0.0	-57.06	359.82	9.53	-47.53
C[N@@H+]1CCCC2(CCN(C(=O)C3=CC=C(OCC(=O)[O-])C=C3)C2)C1	REAL300004289789	0	48	0.0	-76.16	360.02	9.11	-67.05
C[N@H+]1CCCC2(CCN(C(=O)C3=CC=C(OCC(=O)[O-])C=C3)C2)C1	REAL300004289789	1	48	0.0	-74.58	362.24	9.15	-65.43
C[N@@H+]1CCCC2(CCN(C(=O)C3CC(C(=O)[O-])=NN3C3=CC=CC=C3)C2)C1	REAL300004289790	0	53	0.0	-83.52	399.91	9.78	-73.74
C[N@H+]1CCCC2(CCN(C(=O)C3CC(C(=O)[O-])=NN3C3=CC=CC=C3)C2)C1	REAL300004289790	1	53	0.0	-85.24	400.74	9.71	-75.53
C[N@@H+]1CCCC2(CCN(C(=O)CCSCC(=O)[O-])C2)C1	REAL300004289791	0	44	0.0	-72.94	344.91	8.54	-64.40
C[N@H+]1CCCC2(CCN(C(=O)CCSCC(=O)[O-])C2)C1	REAL300004289791	1	44	0.0	-72.35	343.28	8.46	-63.89
C[N@@H+]1CCCC2(CCN(C(=O)C3=CC=C(C(=O)[O-])C=N3)C2)C1	REAL300004289792	0	43	0.0	-70.24	326.85	7.88	-62.36
C[N@H+]1CCCC2(CCN(C(=O)C3=CC=C(C(=O)[O-])C=N3)C2)C1	REAL300004289792	1	43	0.0	-63.98	328.99	7.96	-56.02
CN1N=C(C(=O)[O-])C=C1C(=O)N1CCC2(C1)CCC[N@H+](C)C2	REAL300004289793	0	44	0.0	-71.07	331.69	6.62	-64.45
CN1N=C(C(=O)[O-])C=C1C(=O)N1CCC2(C1)CCC[N@@H+](C)C2	REAL300004289793	1	44	0.0	-78.67	331.80	6.63	-72.04
C[C@@H]1C[C@H](C(=O)N2CCC3(C2)CCC[N@H+](C)C3)O[C@H]1C(=O)[O-]	REAL300004289794	0	48	0.0	-84.23	352.92	8.62	-75.61
C[C@@H]1C[C@H](C(=O)N2CCC3(C2)CCC[N@@H+](C)C3)O[C@H]1C(=O)[O-]	REAL300004289794	1	48	0.0	-73.22	353.47	8.74	-64.48
C[N@@H+]1CCCC2(CCN(C(=O)C3=CC=C(CC(=O)[O-])C=C3)C2)C1	REAL300004289795	0	47	0.0	-75.88	351.20	9.60	-66.28
C[N@H+]1CCCC2(CCN(C(=O)C3=CC=C(CC(=O)[O-])C=C3)C2)C1	REAL300004289795	1	47	0.0	-73.99	352.08	9.58	-64.41
C[N@@H+]1CCCC2(CCN(C(=O)C3=CC=C(C=CC(=O)[O-])C=C3)C2)C1	REAL300004289796	0	48	0.0	-77.42	361.10	10.13	-67.29
C[N@H+]1CCCC2(CCN(C(=O)C3=CC=C(C=CC(=O)[O-])C=C3)C2)C1	REAL300004289796	1	48	0.0	-78.37	363.32	10.16	-68.21
C[N@@H+]1CCCC2(CCN(C(=O)C=CC3=CC(C(=O)[O-])=CO3)C2)C1	REAL300004289797	0	45	0.0	-80.68	351.43	8.78	-71.90
C[N@H+]1CCCC2(CCN(C(=O)C=CC3=CC(C(=O)[O-])=CO3)C2)C1	REAL300004289797	1	45	0.0	-80.22	353.22	8.63	-71.59
C[N@@H+]1CCCC2(CCN(C(=O)C3=CC=CC=C3CCC(=O)[O-])C2)C1	REAL300004289798	0	50	0.0	-89.09	369.14	10.30	-78.79
C[N@H+]1CCCC2(CCN(C(=O)C3=CC=CC=C3CCC(=O)[O-])C2)C1	REAL300004289798	1	50	0.0	-79.82	372.12	10.42	-69.40
C[N@@H+]1CCCC2(CCN(C(=O)COCC3=C(C(=O)[O-])N=CO3)C2)C1	REAL300004289799	0	47	0.0	-75.11	366.49	5.12	-69.99
C[N@H+]1CCCC2(CCN(C(=O)COCC3=C(C(=O)[O-])N=CO3)C2)C1	REAL300004289799	1	47	0.0	-87.23	366.22	5.05	-82.18
C[N@@H+]1CCCC2(CCN(C(=O)C=CC3=CC=C(C(=O)[O-])O3)C2)C1	REAL300004289800	0	45	0.0	-74.85	355.04	9.00	-65.85
C[N@H+]1CCCC2(CCN(C(=O)C=CC3=CC=C(C(=O)[O-])O3)C2)C1	REAL300004289800	1	45	0.0	-74.30	352.89	9.05	-65.25
CC1=CC=C(C(=O)N2CCC3(C2)CCC[N@@H+](C)C3)C=C1C(=O)[O-]	REAL300004289801	0	47	0.0	-87.47	344.82	9.37	-78.10
CC1=CC=C(C(=O)N2CCC3(C2)CCC[N@H+](C)C3)C=C1C(=O)[O-]	REAL300004289801	1	47	0.0	-86.95	345.58	9.37	-77.58
C[N@@H+]1CCCC2(CCN(C(=O)C3=CN=CC(C(=O)[O-])=C3)C2)C1	REAL300004289802	0	43	0.0	-82.77	324.54	6.96	-75.81
C[N@H+]1CCCC2(CCN(C(=O)C3=CN=CC(C(=O)[O-])=C3)C2)C1	REAL300004289802	1	43	0.0	-60.95	324.32	7.01	-53.94
CC1=NC=C(C(=O)[O-])C=C1C(=O)N1CCC2(C1)CCC[N@@H+](C)C2	REAL300004289803	0	46	0.0	-59.87	346.83	7.77	-52.10
CC1=NC=C(C(=O)[O-])C=C1C(=O)N1CCC2(C1)CCC[N@H+](C)C2	REAL300004289803	1	46	0.0	-69.52	345.52	7.72	-61.80
C[N@@H+]1CCCC2(CCN(C(=O)CN3C=CC(C(=O)[O-])=N3)C2)C1	REAL300004289804	0	44	0.0	-90.77	339.58	7.40	-83.37
C[N@H+]1CCCC2(CCN(C(=O)CN3C=CC(C(=O)[O-])=N3)C2)C1	REAL300004289804	1	44	0.0	-99.79	340.68	7.43	-92.36
C[N@@H+]1CCCC2(CCN(C(=O)CCCN3C=CC(C(=O)[O-])=N3)C2)C1	REAL300004289805	0	50	0.0	-94.84	384.75	8.89	-85.95
C[N@H+]1CCCC2(CCN(C(=O)CCCN3C=CC(C(=O)[O-])=N3)C2)C1	REAL300004289805	1	50	0.0	-99.96	383.24	8.83	-91.13
C[N@@H+]1CCCC2(CCN(C(=O)[C@H]3CC[C@@H](CCC(=O)[O-])O3)C2)C1	REAL300004289806	0	51	0.0	-79.28	375.10	9.12	-70.16
C[N@H+]1CCCC2(CCN(C(=O)[C@H]3CC[C@@H](CCC(=O)[O-])O3)C2)C1	REAL300004289806	1	51	0.0	-85.75	375.54	9.13	-76.62
C[N@@H+]1CCCC2(CCN(C(=O)CC[C@@H]3C[C@H](C(=O)[O-])CO3)C2)C1	REAL300004289807	0	51	0.0	-75.36	376.33	8.13	-67.23
C[N@H+]1CCCC2(CCN(C(=O)CC[C@@H]3C[C@H](C(=O)[O-])CO3)C2)C1	REAL300004289807	1	51	0.0	-79.82	377.59	8.04	-71.78
CC1=C(C(=O)N2CCC3(C2)CCC[N@@H+](C)C3)OC(C(=O)[O-])=C1	REAL300004289808	0	44	0.0	-71.55	335.39	8.36	-63.19
CC1=C(C(=O)N2CCC3(C2)CCC[N@H+](C)C3)OC(C(=O)[O-])=C1	REAL300004289808	1	44	0.0	-63.17	336.27	8.36	-54.81
C[N@@H+]1CCCC2(CCN(C(=O)[C@@H]3C4C=CC(CC4)[C@@H]3C(=O)[O-])C2)C1	REAL300004289809	0	52	0.0	-74.61	355.88	10.37	-64.24
C[N@H+]1CCCC2(CCN(C(=O)[C@@H]3C4C=CC(CC4)[C@@H]3C(=O)[O-])C2)C1	REAL300004289809	1	52	0.0	-78.54	362.06	10.28	-68.26
C[N@@H+]1CCCC2(CCN(C(=O)[C@H]3CCCC[C@H]3C(=O)[O-])C2)C1	REAL300004289810	0	50	0.0	-75.94	346.65	9.51	-66.43
C[N@H+]1CCCC2(CCN(C(=O)[C@H]3CCCC[C@H]3C(=O)[O-])C2)C1	REAL300004289810	1	50	0.0	-81.89	343.14	9.70	-72.19
C[N@@H+]1CCCC2(CCN(C(=O)C3(C(=O)[O-])CC3C3=CC=CC=C3)C2)C1	REAL300004289812	0	51	0.0	-73.56	381.95	10.90	-62.66
C[N@H+]1CCCC2(CCN(C(=O)C3(C(=O)[O-])CC3C3=CC=CC=C3)C2)C1	REAL300004289812	1	51	0.0	-79.08	373.38	10.38	-68.70
C[N@@H+]1CCCC2(CCN(C(=O)C3=C(CC(=O)[O-])C4=CC=CC=C4N3)C2)C1	REAL300004289813	0	51	0.0	-92.16	380.41	10.09	-82.07
C[N@H+]1CCCC2(CCN(C(=O)C3=C(CC(=O)[O-])C4=CC=CC=C4N3)C2)C1	REAL300004289813	1	51	0.0	-81.83	381.85	10.11	-71.72
C[N@@H+]1CCCC2(CCN(C(=O)CN3C=C(C(=O)[O-])C4=CC=CC=C43)C2)C1	REAL300004289814	0	51	0.0	-93.49	393.12	11.44	-82.05
C[N@H+]1CCCC2(CCN(C(=O)CN3C=C(C(=O)[O-])C4=CC=CC=C43)C2)C1	REAL300004289814	1	51	0.0	-91.59	391.47	11.35	-80.24
C[N@@H+]1CCCC2(CCN(C(=O)C3CC4(CC4C(=O)[O-])C3)C2)C1	REAL300004289815	0	48	0.0	-67.97	355.76	9.61	-58.36
C[N@H+]1CCCC2(CCN(C(=O)C3CC4(CC4C(=O)[O-])C3)C2)C1	REAL300004289815	1	48	0.0	-79.23	354.01	9.58	-69.65
CC(C)[C@@]1(C(=O)[O-])C[C@@H]1C(=O)N1CCC2(C1)CCC[N@H+](C)C2	REAL300004289816	0	50	0.0	-77.70	363.43	10.12	-67.58
CC(C)[C@@]1(C(=O)[O-])C[C@@H]1C(=O)N1CCC2(C1)CCC[N@@H+](C)C2	REAL300004289816	1	50	0.0	-87.53	363.58	10.07	-77.46
CC1=CC=C(C(=O)[O-])C=C1C(=O)N1CCC2(C1)CCC[N@@H+](C)C2	REAL300004289817	0	47	0.0	-72.36	348.79	9.38	-62.98
CC1=CC=C(C(=O)[O-])C=C1C(=O)N1CCC2(C1)CCC[N@H+](C)C2	REAL300004289817	1	47	0.0	-70.00	351.69	9.52	-60.48
C[N@@H+]1CCCC2(CCN(C(=O)C3=C(C(=O)[O-])SC=C3)C2)C1	REAL300004289818	0	41	0.0	-90.90	318.84	8.86	-82.04
C[N@H+]1CCCC2(CCN(C(=O)C3=C(C(=O)[O-])SC=C3)C2)C1	REAL300004289818	1	41	0.0	-67.09	320.57	8.90	-58.19
CC1=C(C(=O)[O-])C=NC=C1C(=O)N1CCC2(C1)CCC[N@@H+](C)C2	REAL300004289819	0	46	0.0	-76.85	339.68	7.61	-69.24
CC1=C(C(=O)[O-])C=NC=C1C(=O)N1CCC2(C1)CCC[N@H+](C)C2	REAL300004289819	1	46	0.0	-66.71	341.03	7.64	-59.07
CC1=CC(C(=O)[O-])=CC=C1C(=O)N1CCC2(C1)CCC[N@@H+](C)C2	REAL300004289820	0	47	0.0	-78.60	349.67	9.45	-69.15
CC1=CC(C(=O)[O-])=CC=C1C(=O)N1CCC2(C1)CCC[N@H+](C)C2	REAL300004289820	1	47	0.0	-71.36	351.45	9.53	-61.83
C[N@@H+]1CCCC2(CCN(C(=O)C3=CC=C(C(=O)[O-])C=C3Cl)C2)C1	REAL300004289821	0	44	0.0	-77.47	344.96	9.33	-68.14
C[N@H+]1CCCC2(CCN(C(=O)C3=CC=C(C(=O)[O-])C=C3Cl)C2)C1	REAL300004289821	1	44	0.0	-78.03	341.15	9.35	-68.68
C[N@@H+]1CCCC2(CCN(C(=O)C3CC4(CC(C(=O)[O-])C4)C3)C2)C1	REAL300004289822	0	51	0.0	-70.09	374.06	10.17	-59.92
C[N@H+]1CCCC2(CCN(C(=O)C3CC4(CC(C(=O)[O-])C4)C3)C2)C1	REAL300004289822	1	51	0.0	-79.26	372.90	9.98	-69.28
COC1=CC(C(=O)[O-])=NC(C(=O)N2CCC3(C2)CCC[N@H+](C)C3)=C1	REAL300004289823	0	47	0.0	-60.35	359.45	7.26	-53.09
COC1=CC(C(=O)[O-])=NC(C(=O)N2CCC3(C2)CCC[N@@H+](C)C3)=C1	REAL300004289823	1	47	0.0	-66.54	357.88	7.26	-59.28
CN1C(C(=O)[O-])=CC=C1C(=O)N1CCC2(C1)CCC[N@H+](C)C2	REAL300004289824	0	45	0.0	-75.70	331.20	8.15	-67.55
CN1C(C(=O)[O-])=CC=C1C(=O)N1CCC2(C1)CCC[N@@H+](C)C2	REAL300004289824	1	45	0.0	-78.94	331.82	8.16	-70.78
C[N@@H+]1CCCC2(CCN(C(=O)C3=CC=C(CCC(=O)[O-])C=C3)C2)C1	REAL300004289825	0	50	0.0	-76.31	372.60	10.41	-65.90
C[N@H+]1CCCC2(CCN(C(=O)C3=CC=C(CCC(=O)[O-])C=C3)C2)C1	REAL300004289825	1	50	0.0	-75.76	373.48	10.39	-65.37
CC1=NNC(C(=O)N2CCC3(C2)CCC[N@@H+](C)C3)=C1C(=O)[O-]	REAL300004289826	0	44	0.0	-88.54	324.85	7.24	-81.30
CC1=NNC(C(=O)N2CCC3(C2)CCC[N@H+](C)C3)=C1C(=O)[O-]	REAL300004289826	1	44	0.0	-87.72	325.77	7.13	-80.59
CC1=C(C(=O)[O-])C(C(=O)N2CCC3(C2)CCC[N@@H+](C)C3)=NN1	REAL300004289826	1	44	0.0	-86.14	327.86	7.42	-78.72
CC1=C(C(=O)[O-])C(C(=O)N2CCC3(C2)CCC[N@H+](C)C3)=NN1	REAL300004289826	1	44	0.0	-74.66	330.14	7.40	-67.26
C[N@@H+]1CCCC2(CCN(C(=O)C3CC4(C3)C(C(=O)[O-])C4(F)F)C2)C1	REAL300004289827	0	48	0.0	-81.64	365.50	9.66	-71.98
C[N@H+]1CCCC2(CCN(C(=O)C3CC4(C3)C(C(=O)[O-])C4(F)F)C2)C1	REAL300004289827	1	48	0.0	-69.77	367.60	9.75	-60.02
C[N@@H+]1CCCC2(CCN(C(=O)C3=CSC(C(=O)[O-])=N3)C2)C1	REAL300004289828	0	40	0.0	-61.25	319.45	6.85	-54.40
C[N@H+]1CCCC2(CCN(C(=O)C3=CSC(C(=O)[O-])=N3)C2)C1	REAL300004289828	1	40	0.0	-62.47	319.69	6.87	-55.60
CC1=C(C(=O)N2CCC3(C2)CCC[N@@H+](C)C3)C=C(C(=O)[O-])S1	REAL300004289829	0	44	0.0	-71.51	340.75	8.73	-62.78
CC1=C(C(=O)N2CCC3(C2)CCC[N@H+](C)C3)C=C(C(=O)[O-])S1	REAL300004289829	1	44	0.0	-64.19	338.56	8.72	-55.47
C[N@@H+]1CCCC2(CCN(C(=O)C3=CC4=C(SC(C(=O)[O-])=C4)S3)C2)C1	REAL300004289830	0	44	0.0	-82.56	357.72	9.51	-73.05
C[N@H+]1CCCC2(CCN(C(=O)C3=CC4=C(SC(C(=O)[O-])=C4)S3)C2)C1	REAL300004289830	1	44	0.0	-77.94	358.14	9.40	-68.54
COC1=CC(C(=O)[O-])=C(Cl)C(C(=O)N2CCC3(C2)CCC[N@H+](C)C3)=C1	REAL300004289831	0	48	0.0	-81.07	366.35	8.51	-72.56
COC1=CC(C(=O)[O-])=C(Cl)C(C(=O)N2CCC3(C2)CCC[N@@H+](C)C3)=C1	REAL300004289831	1	48	0.0	-83.78	370.20	8.51	-75.27
CC1=C(C(=O)[O-])C=CC(F)=C1C(=O)N1CCC2(C1)CCC[N@@H+](C)C2	REAL300004289832	0	47	0.0	-73.16	361.31	9.65	-63.51
CC1=C(C(=O)[O-])C=CC(F)=C1C(=O)N1CCC2(C1)CCC[N@H+](C)C2	REAL300004289832	1	47	0.0	-61.91	359.15	9.58	-52.33
C[N@@H+]1CCCC2(CCN(C(=O)C3=CC4=C(C(=O)[O-])C=CC=C4S3)C2)C1	REAL300004289833	0	47	0.0	-93.75	363.08	10.21	-83.54
C[N@H+]1CCCC2(CCN(C(=O)C3=CC4=C(C(=O)[O-])C=CC=C4S3)C2)C1	REAL300004289833	1	47	0.0	-85.80	363.49	10.10	-75.70
C[N@@H+]1CCCC2(CCN(C(=O)CCC3=CC=CN=C3C(=O)[O-])C2)C1	REAL300004289834	0	49	0.0	-85.27	367.20	8.83	-76.44
C[N@H+]1CCCC2(CCN(C(=O)CCC3=CC=CN=C3C(=O)[O-])C2)C1	REAL300004289834	1	49	0.0	-73.27	367.08	8.72	-64.55
C[N@@H+]1CCCC2(CCN(C(=O)C34CC(C(=O)[O-])(C3)CO4)C2)C1	REAL300004289835	0	46	0.0	-66.60	341.78	7.07	-59.53
C[N@H+]1CCCC2(CCN(C(=O)C34CC(C(=O)[O-])(C3)CO4)C2)C1	REAL300004289835	1	46	0.0	-73.05	340.81	7.09	-65.96
C[N@@H+]1CCCC2(CCN(C(=O)/C=C/C3=CC=C(C(=O)[O-])C=C3)C2)C1	REAL300004289836	0	48	0.0	-76.82	366.81	10.45	-66.37
C[N@H+]1CCCC2(CCN(C(=O)/C=C/C3=CC=C(C(=O)[O-])C=C3)C2)C1	REAL300004289836	1	48	0.0	-78.79	367.02	10.41	-68.38
C[N@@H+]1CCCC2(CCN(C(=O)C3(C(=O)[O-])CC4(CCC4)C3)C2)C1	REAL300004289837	0	51	0.0	-68.63	359.86	9.40	-59.23
C[N@H+]1CCCC2(CCN(C(=O)C3(C(=O)[O-])CC4(CCC4)C3)C2)C1	REAL300004289837	1	51	0.0	-57.06	359.82	9.53	-47.53
CN1N=CC(C(=O)[O-])=C1C(=O)N1CCC2(C1)CCC[N@H+](C)C2	REAL300004289838	0	44	0.0	-83.02	339.81	6.65	-76.37
CN1N=CC(C(=O)[O-])=C1C(=O)N1CCC2(C1)CCC[N@@H+](C)C2	REAL300004289838	1	44	0.0	-83.59	339.43	6.63	-76.96
C[N@@H+]1CCCC2(CCN(C(=O)C3=CC4=C(N3)C(C(=O)[O-])=CS4)C2)C1	REAL300004289839	0	45	0.0	-66.37	353.55	8.39	-57.98
C[N@H+]1CCCC2(CCN(C(=O)C3=CC4=C(N3)C(C(=O)[O-])=CS4)C2)C1	REAL300004289839	1	45	0.0	-64.89	354.90	8.42	-56.47
C[N@@H+]1CCCC2(CCN(C(=O)C3=CC4=C(C=C(C(=O)[O-])S4)N3)C2)C1	REAL300004289840	0	45	0.0	-78.71	353.72	8.51	-70.20
C[N@H+]1CCCC2(CCN(C(=O)C3=CC4=C(C=C(C(=O)[O-])S4)N3)C2)C1	REAL300004289840	1	45	0.0	-79.53	354.72	8.57	-70.96
C[N@@H+]1CCCC2(CCN(C(=O)C3=CC4=C(N3)C(C(=O)[O-])=CO4)C2)C1	REAL300004289841	0	45	0.0	-69.51	344.87	7.51	-62.00
C[N@H+]1CCCC2(CCN(C(=O)C3=CC4=C(N3)C(C(=O)[O-])=CO4)C2)C1	REAL300004289841	1	45	0.0	-66.22	346.08	7.58	-58.64
CC1=C(C(=O)[O-])C=CC=C1C(=O)N1CCC2(C1)CCC[N@@H+](C)C2	REAL300004289842	0	47	0.0	-87.18	342.61	9.35	-77.83
CC1=C(C(=O)[O-])C=CC=C1C(=O)N1CCC2(C1)CCC[N@H+](C)C2	REAL300004289842	1	47	0.0	-71.33	345.66	9.44	-61.89
C[N@@H+]1CCCC2(CCN(C(=O)C=CC3=CC=C(C(=O)[O-])N=C3)C2)C1	REAL300004289843	0	47	0.0	-82.49	362.27	8.64	-73.85
C[N@H+]1CCCC2(CCN(C(=O)C=CC3=CC=C(C(=O)[O-])N=C3)C2)C1	REAL300004289843	1	47	0.0	-80.55	362.55	8.66	-71.89
C[N@@H+]1CCCC2(CCN(C(=O)C3=CC(C(=O)[O-])=CS3)C2)C1	REAL300004289844	0	41	0.0	-85.74	322.64	7.90	-77.84
C[N@H+]1CCCC2(CCN(C(=O)C3=CC(C(=O)[O-])=CS3)C2)C1	REAL300004289844	1	41	0.0	-78.87	322.53	7.99	-70.88
C[N@@H+]1CCCC2(CCN(C(=O)[C@@H]3[C@H]4CC[C@H](O4)[C@@H]3C(=O)[O-])C2)C1	REAL300004289845	0	49	0.0	-74.81	351.47	7.57	-67.24
C[N@H+]1CCCC2(CCN(C(=O)[C@@H]3[C@H]4CC[C@H](O4)[C@@H]3C(=O)[O-])C2)C1	REAL300004289845	1	49	0.0	-82.22	353.09	7.57	-74.65
C[N@@H+]1CCCC2(CCN(C(=O)C3=CC=CC4=C(C(=O)[O-])C=CC=C34)C2)C1	REAL300004289846	0	50	0.0	-76.85	371.51	11.03	-65.82
C[N@H+]1CCCC2(CCN(C(=O)C3=CC=CC4=C(C(=O)[O-])C=CC=C34)C2)C1	REAL300004289846	1	50	0.0	-82.31	368.58	10.91	-71.40
CC(C)[C@]1(C(=O)N2CCC3(C2)CCC[N@H+](C)C3)C[C@H]1C(=O)[O-]	REAL300004289847	0	50	0.0	-51.95	358.01	8.98	-42.97
CC(C)[C@]1(C(=O)N2CCC3(C2)CCC[N@@H+](C)C3)C[C@H]1C(=O)[O-]	REAL300004289847	1	50	0.0	-71.12	356.72	9.01	-62.11
CC1=CC(C(=O)[O-])=CC=C1CC(=O)N1CCC2(C1)CCC[N@@H+](C)C2	REAL300004289848	0	50	0.0	-88.76	376.47	10.48	-78.28
CC1=CC(C(=O)[O-])=CC=C1CC(=O)N1CCC2(C1)CCC[N@H+](C)C2	REAL300004289848	1	50	0.0	-86.37	374.82	10.41	-75.96
C[N@@H+]1CCCC2(CCN(C(=O)CC3=CC(C(=O)[O-])=CS3)C2)C1	REAL300004289849	0	44	0.0	-77.28	349.70	9.09	-68.19
C[N@H+]1CCCC2(CCN(C(=O)CC3=CC(C(=O)[O-])=CS3)C2)C1	REAL300004289849	1	44	0.0	-88.04	350.82	9.11	-78.93
C[N@@H+]1CCCC2(CCN(C(=O)CC3=CC=C(C(=O)[O-])C(F)=C3)C2)C1	REAL300004289850	0	47	0.0	-93.28	362.15	9.96	-83.32
C[N@H+]1CCCC2(CCN(C(=O)CC3=CC=C(C(=O)[O-])C(F)=C3)C2)C1	REAL300004289850	1	47	0.0	-83.71	364.43	10.04	-73.67
C[N@@H+]1CCCC2(CCN(C(=O)C3=C4CCCCC4=C(C(=O)[O-])S3)C2)C1	REAL300004289851	0	51	0.0	-73.49	376.83	10.48	-63.01
C[N@H+]1CCCC2(CCN(C(=O)C3=C4CCCCC4=C(C(=O)[O-])S3)C2)C1	REAL300004289851	1	51	0.0	-69.32	378.25	10.52	-58.80
C[N@@H+]1CCCC2(CCN(C(=O)C34CCC(C(=O)[O-])(CC3)CC4)C2)C1	REAL300004289852	0	54	0.0	-75.01	368.58	9.59	-65.42
C[N@H+]1CCCC2(CCN(C(=O)C34CCC(C(=O)[O-])(CC3)CC4)C2)C1	REAL300004289852	1	54	0.0	-77.39	368.56	9.59	-67.80
CN(C(=O)C[N@@H+]1CCCC(C(=O)[O-])C1)C1CCC(CO)CC1	REAL300004289940	0	50	0.0	-47.78	364.33	6.16	-41.62
CN(C(=O)C[N@H+]1CCCC(C(=O)[O-])C1)C1CCC(CO)CC1	REAL300004289940	1	50	0.0	-48.21	364.23	6.17	-42.04
CC(C)(C)OC1=CC=CC(CNC(=O)C[N@@H+]2CCCC(C(=O)[O-])C2)=N1	REAL300004290045	0	52	0.0	-47.29	391.69	7.56	-39.73
CC(C)(C)OC1=CC=CC(CNC(=O)C[N@H+]2CCCC(C(=O)[O-])C2)=N1	REAL300004290045	1	52	0.0	-50.01	397.88	7.58	-42.43
COCC1=NOC(CN2CCN(C(=O)C[N@@H+]3CCCC(C(=O)[O-])C3)CC2)=N1	REAL300004290172	0	54	0.0	-50.64	413.37	3.50	-47.14
COCC1=NOC(CN2CCN(C(=O)C[N@H+]3CCCC(C(=O)[O-])C3)CC2)=N1	REAL300004290172	1	54	0.0	-49.55	406.93	3.20	-46.35
O=C([O-])C1CCC[N@H+](CC(=O)N2CCN(CC3=NNC=N3)CC2)C1	REAL300004290292	0	48	0.0	-48.72	356.26	5.36	-43.36
O=C([O-])C1CCC[N@@H+](CC(=O)N2CCN(CC3=NNC=N3)CC2)C1	REAL300004290292	1	48	0.0	-51.40	363.75	5.81	-45.59
O=C([O-])C1CCC[N@H+](CC(=O)N2CCN(CC3=NN=CN3)CC2)C1	REAL300004290292	1	48	0.0	-52.36	355.05	5.39	-46.97
O=C([O-])C1CCC[N@@H+](CC(=O)N2CCN(CC3=NN=CN3)CC2)C1	REAL300004290292	1	48	0.0	-55.32	362.54	5.83	-49.49
O=C([O-])C1CCC[N@H+](CC(=O)N2CCC(C3CCCC3)C2)C1	REAL300004290383	0	50	0.0	-46.36	366.30	9.96	-36.40
O=C([O-])C1CCC[N@@H+](CC(=O)N2CCC(C3CCCC3)C2)C1	REAL300004290383	1	50	0.0	-45.57	365.64	9.93	-35.64
O=C([O-])C1CCC[N@H+](CC(=O)NCCOC2=CC=CC(C(F)(F)F)=N2)C1	REAL300004290523	0	46	0.0	-51.54	383.81	5.52	-46.02
O=C([O-])C1CCC[N@@H+](CC(=O)NCCOC2=CC=CC(C(F)(F)F)=N2)C1	REAL300004290523	1	46	0.0	-50.79	383.18	5.50	-45.29
CC[N@H+](C)CC1CCN(C(=O)C2=CC=CC(OCC(=O)[O-])=C2)C1	REAL300004290571	0	47	0.0	-83.62	358.89	8.88	-74.74
CC[N@@H+](C)CC1CCN(C(=O)C2=CC=CC(OCC(=O)[O-])=C2)C1	REAL300004290571	1	47	0.0	-83.32	359.07	8.91	-74.41
CC[N@H+](C)CC1CCN(C(=O)C2=CC=CC=C2SC(C)C(=O)[O-])C1	REAL300004290572	0	50	0.0	-78.79	387.09	10.48	-68.31
CC[N@@H+](C)CC1CCN(C(=O)C2=CC=CC=C2SC(C)C(=O)[O-])C1	REAL300004290572	1	50	0.0	-78.75	386.65	10.49	-68.26
CCOC1=CC(C(=O)N2CCC(C[N@H+](C)CC)C2)=CC=C1OCC(=O)[O-]	REAL300004290573	0	54	0.0	-82.32	410.16	9.55	-72.77
CCOC1=CC(C(=O)N2CCC(C[N@@H+](C)CC)C2)=CC=C1OCC(=O)[O-]	REAL300004290573	1	54	0.0	-82.33	410.18	9.54	-72.79
CC[N@H+](C)CC1CCN(C(=O)CCC2=CC=C(C(=O)[O-])C=C2)C1	REAL300004290574	0	49	0.0	-81.64	380.31	10.64	-71.00
CC[N@@H+](C)CC1CCN(C(=O)CCC2=CC=C(C(=O)[O-])C=C2)C1	REAL300004290574	1	49	0.0	-81.66	380.34	10.64	-71.02
CC[N@H+](C)CC1CCN(C(=O)C=CC2=CC=C(C(=O)[O-])C=C2)C1	REAL300004290575	0	47	0.0	-79.02	367.66	10.28	-68.74
CC[N@@H+](C)CC1CCN(C(=O)C=CC2=CC=C(C(=O)[O-])C=C2)C1	REAL300004290575	1	47	0.0	-79.11	367.70	10.28	-68.83
CC[N@H+](C)CC1CCN(C(=O)CNS(=O)(=O)C2=CC=C(C(=O)[O-])C=C2)C1	REAL300004290576	0	51	0.0	-79.40	412.86	5.51	-73.89
CC[N@@H+](C)CC1CCN(C(=O)CNS(=O)(=O)C2=CC=C(C(=O)[O-])C=C2)C1	REAL300004290576	1	51	0.0	-79.28	412.95	5.50	-73.78
CC[N@H+](C)CC1CCN(C(=O)C2=CC(C(=O)[O-])=CC([N+](=O)[O-])=C2)C1	REAL300004290577	0	45	0.0	-65.73	355.93	9.30	-56.43
CC[N@@H+](C)CC1CCN(C(=O)C2=CC(C(=O)[O-])=CC([N+](=O)[O-])=C2)C1	REAL300004290577	1	45	0.0	-65.82	356.11	9.26	-56.56
CC[N@H+](C)CC1CCN(C(=O)C2=CC(C(=O)[O-])=CC([N+](=O)[O-])=C2)C1	REAL300004290578	0	45	0.0	-65.73	355.93	9.30	-56.43
CC[N@@H+](C)CC1CCN(C(=O)C2=CC(C(=O)[O-])=CC([N+](=O)[O-])=C2)C1	REAL300004290578	1	45	0.0	-65.82	356.11	9.26	-56.56
CC[N@H+](C)CC1CCN(C(=O)C2=CC=C(N3N=CC(C(=O)[O-])=C3C)C=C2)C1	REAL300004290579	0	53	0.0	-81.69	402.80	10.16	-71.53
CC[N@@H+](C)CC1CCN(C(=O)C2=CC=C(N3N=CC(C(=O)[O-])=C3C)C=C2)C1	REAL300004290579	1	53	0.0	-81.66	402.60	10.16	-71.50
CC[N@H+](C)CC1CCN(C(=O)C2=CC(C(=O)[O-])=NN2C2=CC=CC=C2)C1	REAL300004290580	0	50	0.0	-81.08	386.01	9.77	-71.31
CC[N@@H+](C)CC1CCN(C(=O)C2=CC(C(=O)[O-])=NN2C2=CC=CC=C2)C1	REAL300004290580	1	50	0.0	-81.06	386.19	9.81	-71.25
CC[N@H+](C)CC1CCN(C(=O)CCC2=CC=CC=C2C(=O)[O-])C1	REAL300004290581	0	49	0.0	-77.91	371.41	10.37	-67.54
CC[N@@H+](C)CC1CCN(C(=O)CCC2=CC=CC=C2C(=O)[O-])C1	REAL300004290581	1	49	0.0	-76.22	371.38	10.36	-65.86
CC[N@H+](C)CC1CCN(C(=O)C2=CC(C)=C(OCC(=O)[O-])C(C)=C2)C1	REAL300004290582	0	53	0.0	-79.45	400.83	10.35	-69.10
CC[N@@H+](C)CC1CCN(C(=O)C2=CC(C)=C(OCC(=O)[O-])C(C)=C2)C1	REAL300004290582	1	53	0.0	-79.53	400.66	10.32	-69.21
CC[N@H+](C)CC1CCN(C(=O)CC2=CC=CC(C(=O)[O-])=C2)C1	REAL300004290583	0	46	0.0	-86.60	358.83	9.83	-76.77
CC[N@@H+](C)CC1CCN(C(=O)CC2=CC=CC(C(=O)[O-])=C2)C1	REAL300004290583	1	46	0.0	-86.49	358.86	9.82	-76.67
CC[N@H+](C)CC1CCN(C(=O)C2=CC=C(C(=O)[O-])C=C2F)C1	REAL300004290584	0	43	0.0	-74.99	338.09	8.80	-66.19
CC[N@@H+](C)CC1CCN(C(=O)C2=CC=C(C(=O)[O-])C=C2F)C1	REAL300004290584	1	43	0.0	-74.95	337.86	8.82	-66.13
CC[N@H+](C)CC1CCN(C(=O)CC2=CC=C(C(=O)[O-])C=C2)C1	REAL300004290585	0	46	0.0	-88.47	358.91	9.83	-78.64
CC[N@@H+](C)CC1CCN(C(=O)CC2=CC=C(C(=O)[O-])C=C2)C1	REAL300004290585	1	46	0.0	-88.43	358.90	9.84	-78.59
CC[N@H+](C)CC1CCN(C(=O)C2=CC=C(C(=O)[O-])C(C)=N2)C1	REAL300004290586	0	45	0.0	-69.55	344.21	8.26	-61.29
CC[N@@H+](C)CC1CCN(C(=O)C2=CC=C(C(=O)[O-])C(C)=N2)C1	REAL300004290586	1	45	0.0	-69.47	344.07	8.28	-61.19
CC[N@H+](C)CC1CCN(C(=O)C2=CC(Br)=CC(C(=O)[O-])=C2)C1	REAL300004290587	0	43	0.0	-65.93	349.05	9.23	-56.70
CC[N@@H+](C)CC1CCN(C(=O)C2=CC(Br)=CC(C(=O)[O-])=C2)C1	REAL300004290587	1	43	0.0	-66.18	349.23	9.20	-56.98
CC[N@H+](C)CC1CCN(C(=O)C2=CC=CC(CC(=O)[O-])=C2)C1	REAL300004290588	0	46	0.0	-81.20	349.99	9.37	-71.83
CC[N@@H+](C)CC1CCN(C(=O)C2=CC=CC(CC(=O)[O-])=C2)C1	REAL300004290588	1	46	0.0	-68.35	349.97	9.38	-58.97
CC[N@H+](C)CC1CCN(C(=O)C2=CC=CC=C2C2=CC=CC=C2C(=O)[O-])C1	REAL300004290589	0	53	0.0	-65.71	396.51	11.79	-53.92
CC[N@@H+](C)CC1CCN(C(=O)C2=CC=CC=C2C2=CC=CC=C2C(=O)[O-])C1	REAL300004290589	1	53	0.0	-66.21	397.22	11.89	-54.32
CC[N@H+](C)CC1CCN(C(=O)C2=C(CC(=O)[O-])OC=C2C)C1	REAL300004290590	0	46	0.0	-65.35	356.96	8.50	-56.85
CC[N@@H+](C)CC1CCN(C(=O)C2=C(CC(=O)[O-])OC=C2C)C1	REAL300004290590	1	46	0.0	-63.64	356.91	8.48	-55.16
CC[N@H+](C)CC1CCN(C(=O)CC2CCC(C(=O)[O-])CC2)C1	REAL300004290591	0	52	0.0	-83.55	379.05	10.08	-73.47
CC[N@@H+](C)CC1CCN(C(=O)CC2CCC(C(=O)[O-])CC2)C1	REAL300004290591	1	52	0.0	-83.50	379.04	10.08	-73.42
CC[N@H+](C)CC1CCN(C(=O)C23CCC(C(=O)[O-])(CC2)C3)C1	REAL300004290592	0	50	0.0	-86.68	359.25	9.19	-77.49
CC[N@@H+](C)CC1CCN(C(=O)C23CCC(C(=O)[O-])(CC2)C3)C1	REAL300004290592	1	50	0.0	-86.66	359.29	9.20	-77.46
CC[N@H+](C)CC1CCN(C(=O)C23CCC(C(=O)[O-])(CC2)CC3)C1	REAL300004290593	0	53	0.0	-80.06	367.01	9.47	-70.59
CC[N@@H+](C)CC1CCN(C(=O)C23CCC(C(=O)[O-])(CC2)CC3)C1	REAL300004290593	1	53	0.0	-80.16	366.79	9.45	-70.71
CC[N@H+](C)CC1CCN(C(=O)C2=CC=NC3=C(C(=O)[O-])C=NN32)C1	REAL300004290594	0	45	0.0	-93.65	362.04	7.83	-85.82
CC[N@@H+](C)CC1CCN(C(=O)C2=CC=NC3=C(C(=O)[O-])C=NN32)C1	REAL300004290594	1	45	0.0	-93.25	361.85	7.86	-85.39
CC[N@H+](C)CC1CCN(C(=O)C2=C(CC(=O)[O-])C3=CC=CC=C3N2)C1	REAL300004290595	0	50	0.0	-90.50	380.81	9.93	-80.57
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CC(C)(C)OCC1=CC(CNC(=O)C[N@@H+]2CCCC(C(=O)[O-])C2)=NO1	REAL300004291172	0	52	0.0	-48.60	397.25	6.70	-41.90
CC(C)(C)OCC1=CC(CNC(=O)C[N@H+]2CCCC(C(=O)[O-])C2)=NO1	REAL300004291172	1	52	0.0	-51.50	403.99	6.74	-44.76
CN1C2=CC=C(NC(=O)C[N@@H+]3CCCC(C(=O)[O-])C3)C=C2N=C1C1CC1	REAL300004291350	0	50	0.0	-53.88	383.16	9.57	-44.31
CN1C2=CC=C(NC(=O)C[N@H+]3CCCC(C(=O)[O-])C3)C=C2N=C1C1CC1	REAL300004291350	1	50	0.0	-53.11	384.96	10.02	-43.09
CN1C2=CC=C(NC(=O)C[N@@H+]3CCCC(C(=O)[O-])C3)C=C2N=C1C(C)(C)C	REAL300004291481	0	55	0.0	-52.29	404.14	9.39	-42.90
CN1C2=CC=C(NC(=O)C[N@H+]3CCCC(C(=O)[O-])C3)C=C2N=C1C(C)(C)C	REAL300004291481	1	55	0.0	-60.94	405.23	9.81	-51.13
O=C([O-])C1CCC[N@H+](CC(=O)NC2CCCN(C3=CC=CC=C3F)C2)C1	REAL300004291608	0	52	0.0	-52.77	391.75	8.35	-44.42
O=C([O-])C1CCC[N@@H+](CC(=O)NC2CCCN(C3=CC=CC=C3F)C2)C1	REAL300004291608	1	52	0.0	-52.81	391.71	8.35	-44.46
CC1C2=NN=C(C3CCCC3)N2CCN1C(=O)C[N@@H+]1CCCC(C(=O)[O-])C1	REAL300004291818	0	56	0.0	-61.64	409.05	10.64	-51.00
CC1C2=NN=C(C3CCCC3)N2CCN1C(=O)C[N@H+]1CCCC(C(=O)[O-])C1	REAL300004291818	1	56	0.0	-56.25	406.48	10.34	-45.91
CC1=CN=C(C2CCN(C(=O)C[N@@H+]3CCCC(C(=O)[O-])C3)CC2)S1	REAL300004291962	0	49	0.0	-49.76	381.99	8.99	-40.77
CC1=CN=C(C2CCN(C(=O)C[N@H+]3CCCC(C(=O)[O-])C3)CC2)S1	REAL300004291962	1	49	0.0	-46.28	374.48	8.51	-37.77
CCC1=CN=C(CN(C)C(=O)C[N@@H+]2CCCC(C(=O)[O-])C2)S1	REAL300004292082	0	45	0.0	-45.73	356.78	8.20	-37.53
CCC1=CN=C(CN(C)C(=O)C[N@H+]2CCCC(C(=O)[O-])C2)S1	REAL300004292082	1	45	0.0	-44.89	354.87	7.74	-37.15
CC1CN(C2=CC=CC=C2F)CCN1C(=O)C[N@@H+]1CCCC(C(=O)[O-])C1	REAL300004292203	0	52	0.0	-46.84	381.01	8.99	-37.85
CC1CN(C2=CC=CC=C2F)CCN1C(=O)C[N@H+]1CCCC(C(=O)[O-])C1	REAL300004292203	1	52	0.0	-45.52	374.06	8.57	-36.95
CC1CN(C(=O)C2=CC=C(C(=O)[O-])C=C2)CC[N@@H+]1CC(C)(C)O	REAL300004292254	0	47	0.0	-73.64	344.67	6.02	-67.62
CC1CN(C(=O)C2=CC=C(C(=O)[O-])C=C2)CC[N@H+]1CC(C)(C)O	REAL300004292254	1	47	0.0	-74.41	346.24	6.67	-67.74
CC1CN(C(=O)C2=CC=CC(OCC(=O)[O-])=C2)CC[N@@H+]1CC(C)(C)O	REAL300004292255	0	51	0.0	-82.27	376.12	6.97	-75.30
CC1CN(C(=O)C2=CC=CC(OCC(=O)[O-])=C2)CC[N@H+]1CC(C)(C)O	REAL300004292255	1	51	0.0	-66.71	378.36	7.08	-59.63
CC1CN(C(=O)C2=CC=CC(C(=O)[O-])=C2)CC[N@@H+]1CC(C)(C)O	REAL300004292256	0	47	0.0	-84.89	345.05	6.68	-78.21
CC1CN(C(=O)C2=CC=CC(C(=O)[O-])=C2)CC[N@H+]1CC(C)(C)O	REAL300004292256	1	47	0.0	-64.29	347.29	6.79	-57.50
CC1CN(C(=O)C2=CC=C(C(=O)[O-])S2)CC[N@@H+]1CC(C)(C)O	REAL300004292257	1	44	0.0	-67.61	343.35	5.82	-61.79
CC1CN(C(=O)C2=CC=C(C(=O)[O-])S2)CC[N@H+]1CC(C)(C)O	REAL300004292257	1	44	0.0	-70.47	338.38	5.75	-64.72
CC1CN(C(=O)C2=CC=CC(C(=O)[O-])=N2)CC[N@@H+]1CC(C)(C)O	REAL300004292258	0	46	0.0	-52.29	342.30	5.78	-46.51
CC1CN(C(=O)C2=CC=CC(C(=O)[O-])=N2)CC[N@H+]1CC(C)(C)O	REAL300004292258	1	46	0.0	-53.33	346.73	5.11	-48.22
CC(SC1=CC=CC=C1C(=O)N1CC[N@H+](CC(C)(C)O)C(C)C1)C(=O)[O-]	REAL300004292259	0	54	0.0	-75.38	400.92	8.46	-66.92
CC(SC1=CC=CC=C1C(=O)N1CC[N@@H+](CC(C)(C)O)C(C)C1)C(=O)[O-]	REAL300004292259	1	54	0.0	-76.13	402.81	8.46	-67.67
CCOC1=CC(C(=O)N2CC[N@H+](CC(C)(C)O)C(C)C2)=CC=C1OCC(=O)[O-]	REAL300004292260	0	58	0.0	-80.20	427.13	7.64	-72.56
CCOC1=CC(C(=O)N2CC[N@@H+](CC(C)(C)O)C(C)C2)=CC=C1OCC(=O)[O-]	REAL300004292260	1	58	0.0	-81.62	429.34	7.74	-73.88
CC1CN(C(=O)CCC2=CC=C(C(=O)[O-])C=C2)CC[N@@H+]1CC(C)(C)O	REAL300004292261	0	53	0.0	-79.37	396.55	8.45	-70.92
CC1CN(C(=O)CCC2=CC=C(C(=O)[O-])C=C2)CC[N@H+]1CC(C)(C)O	REAL300004292261	1	53	0.0	-79.00	394.09	8.57	-70.43
CC1CN(C(=O)C2=CC=NC(C(=O)[O-])=C2)CC[N@@H+]1CC(C)(C)O	REAL300004292262	0	46	0.0	-87.18	341.02	4.90	-82.28
CC1CN(C(=O)C2=CC=NC(C(=O)[O-])=C2)CC[N@H+]1CC(C)(C)O	REAL300004292262	1	46	0.0	-66.35	343.73	4.95	-61.40
CC1CN(C(=O)C=CC2=CC=C(C(=O)[O-])C=C2)CC[N@@H+]1CC(C)(C)O	REAL300004292263	0	51	0.0	-78.63	385.23	7.57	-71.06
CC1CN(C(=O)C=CC2=CC=C(C(=O)[O-])C=C2)CC[N@H+]1CC(C)(C)O	REAL300004292263	1	51	0.0	-75.76	385.63	8.10	-67.66
CC1CN(C(=O)C2=CC(C(=O)[O-])=CC([N+](=O)[O-])=C2)CC[N@@H+]1CC(C)(C)O	REAL300004292264	0	49	0.0	-62.02	374.21	7.31	-54.71
CC1CN(C(=O)C2=CC(C(=O)[O-])=CC([N+](=O)[O-])=C2)CC[N@H+]1CC(C)(C)O	REAL300004292264	1	49	0.0	-62.17	374.40	7.34	-54.83
CC1CN(C(=O)C2=CC(C(=O)[O-])=CC([N+](=O)[O-])=C2)CC[N@@H+]1CC(C)(C)O	REAL300004292265	0	49	0.0	-62.02	374.21	7.31	-54.71
CC1CN(C(=O)C2=CC(C(=O)[O-])=CC([N+](=O)[O-])=C2)CC[N@H+]1CC(C)(C)O	REAL300004292265	1	49	0.0	-62.17	374.40	7.34	-54.83
CC1CN(C(=O)C2=CC(C(=O)[O-])=NN2C2=CC=CC=C2)CC[N@@H+]1CC(C)(C)O	REAL300004292266	0	54	0.0	-75.91	402.70	7.68	-68.23
CC1CN(C(=O)C2=CC(C(=O)[O-])=NN2C2=CC=CC=C2)CC[N@H+]1CC(C)(C)O	REAL300004292266	1	54	0.0	-72.86	402.18	7.41	-65.45
CC1CN(C(=O)C2=CC=C(C(=O)[O-])O2)CC[N@@H+]1CC(C)(C)O	REAL300004292267	1	44	0.0	-58.90	333.79	5.25	-53.65
CC1CN(C(=O)C2=CC=C(C(=O)[O-])O2)CC[N@H+]1CC(C)(C)O	REAL300004292267	1	44	0.0	-61.35	331.27	5.38	-55.97
CC1CN(C(=O)CCC2=CC=CC=C2C(=O)[O-])CC[N@@H+]1CC(C)(C)O	REAL300004292268	0	53	0.0	-66.51	389.59	8.12	-58.39
CC1CN(C(=O)CCC2=CC=CC=C2C(=O)[O-])CC[N@H+]1CC(C)(C)O	REAL300004292268	1	53	0.0	-65.77	385.11	8.29	-57.48
CC1=CC(C(=O)N2CC[N@H+](CC(C)(C)O)C(C)C2)=CC(C)=C1OCC(=O)[O-]	REAL300004292269	0	57	0.0	-76.90	419.77	7.84	-69.06
CC1=CC(C(=O)N2CC[N@@H+](CC(C)(C)O)C(C)C2)=CC(C)=C1OCC(=O)[O-]	REAL300004292269	1	57	0.0	-77.04	418.97	8.38	-68.66
CC1CN(C(=O)CC2=CC=CC(C(=O)[O-])=C2)CC[N@@H+]1CC(C)(C)O	REAL300004292270	0	50	0.0	-81.17	376.30	7.08	-74.09
CC1CN(C(=O)CC2=CC=CC(C(=O)[O-])=C2)CC[N@H+]1CC(C)(C)O	REAL300004292270	1	50	0.0	-86.91	373.41	7.71	-79.20
CC1CN(C(=O)C2CCCC(C(=O)[O-])C2)CC[N@@H+]1CC(C)(C)O	REAL300004292271	0	53	0.0	-87.31	362.72	6.89	-80.42
CC1CN(C(=O)C2CCCC(C(=O)[O-])C2)CC[N@H+]1CC(C)(C)O	REAL300004292271	1	53	0.0	-67.55	375.10	6.96	-60.59
CC1CN(C(=O)C2=CC=C(C(=O)[O-])N=C2)CC[N@@H+]1CC(C)(C)O	REAL300004292272	0	46	0.0	-76.99	341.79	4.92	-72.07
CC1CN(C(=O)C2=CC=C(C(=O)[O-])N=C2)CC[N@H+]1CC(C)(C)O	REAL300004292272	1	46	0.0	-78.36	342.07	4.91	-73.45
CC1CN(C(=O)C2=CC=C(C(=O)[O-])C=N2)CC[N@@H+]1CC(C)(C)O	REAL300004292273	0	46	0.0	-63.90	341.56	5.75	-58.15
CC1CN(C(=O)C2=CC=C(C(=O)[O-])C=N2)CC[N@H+]1CC(C)(C)O	REAL300004292273	1	46	0.0	-63.49	342.71	5.79	-57.70
CC1CN(C(=O)CC(C)(C)CC(=O)[O-])CC[N@@H+]1CC(C)(C)O	REAL300004292274	0	52	0.0	-73.77	359.64	6.39	-67.38
CC1CN(C(=O)CC(C)(C)CC(=O)[O-])CC[N@H+]1CC(C)(C)O	REAL300004292274	1	52	0.0	-72.12	361.32	6.36	-65.76
CC1CN(C(=O)C2=CC=C(C(=O)[O-])C=C2F)CC[N@@H+]1CC(C)(C)O	REAL300004292275	0	47	0.0	-74.72	353.07	6.57	-68.15
CC1CN(C(=O)C2=CC=C(C(=O)[O-])C=C2F)CC[N@H+]1CC(C)(C)O	REAL300004292275	1	47	0.0	-70.33	355.07	6.46	-63.87
CC1CN(C(=O)C2=CN=C(C(=O)[O-])C=N2)CC[N@@H+]1CC(C)(C)O	REAL300004292276	1	45	0.0	-65.58	337.13	3.96	-61.62
CC1CN(C(=O)C2=CN=C(C(=O)[O-])C=N2)CC[N@H+]1CC(C)(C)O	REAL300004292276	1	45	0.0	-68.56	338.72	3.91	-64.65
CC1CN(C(=O)[C@H]2CC[C@H](C(=O)[O-])CC2)CC[N@@H+]1CC(C)(C)O	REAL300004292277	0	53	0.0	-70.24	377.97	6.99	-63.25
CC1CN(C(=O)[C@H]2CC[C@H](C(=O)[O-])CC2)CC[N@H+]1CC(C)(C)O	REAL300004292277	1	53	0.0	-74.25	375.36	7.02	-67.23
CC1CN(C(=O)C2CCC(C(=O)[O-])CC2)CC[N@@H+]1CC(C)(C)O	REAL300004292278	0	53	0.0	-72.70	377.96	7.00	-65.70
CC1CN(C(=O)C2CCC(C(=O)[O-])CC2)CC[N@H+]1CC(C)(C)O	REAL300004292278	1	53	0.0	-75.69	371.15	6.98	-68.71
CC1CN(C(=O)CC2=CC=C(C(=O)[O-])C=C2)CC[N@@H+]1CC(C)(C)O	REAL300004292279	0	50	0.0	-83.73	376.83	7.61	-76.12
CC1CN(C(=O)CC2=CC=C(C(=O)[O-])C=C2)CC[N@H+]1CC(C)(C)O	REAL300004292279	1	50	0.0	-87.47	372.69	7.74	-79.73
CC1CN(C(=O)CN2C=C(C(=O)[O-])N=N2)CC[N@@H+]1CC(C)(C)O	REAL300004292280	0	46	0.0	-86.98	354.00	3.54	-83.44
CC1CN(C(=O)CN2C=C(C(=O)[O-])N=N2)CC[N@H+]1CC(C)(C)O	REAL300004292280	1	46	0.0	-88.73	349.81	3.67	-85.06
CC1=NC(C(=O)N2CC[N@H+](CC(C)(C)O)C(C)C2)=CC=C1C(=O)[O-]	REAL300004292281	0	49	0.0	-62.52	361.45	6.09	-56.43
CC1=NC(C(=O)N2CC[N@@H+](CC(C)(C)O)C(C)C2)=CC=C1C(=O)[O-]	REAL300004292281	1	49	0.0	-66.08	360.03	6.23	-59.85
CC1CN(C(=O)C2=CC(Br)=CC(C(=O)[O-])=C2)CC[N@@H+]1CC(C)(C)O	REAL300004292282	0	47	0.0	-58.23	367.09	7.26	-50.97
CC1CN(C(=O)C2=CC(Br)=CC(C(=O)[O-])=C2)CC[N@H+]1CC(C)(C)O	REAL300004292282	1	47	0.0	-61.21	362.91	7.13	-54.08
CC1CN(C(=O)C2=CC=C(C(=O)[O-])C=C2)CC[N@@H+]1CC(C)(C)O	REAL300004292283	0	47	0.0	-73.64	344.67	6.02	-67.62
CC1CN(C(=O)C2=CC=C(C(=O)[O-])C=C2)CC[N@H+]1CC(C)(C)O	REAL300004292283	1	47	0.0	-74.41	346.24	6.67	-67.74
CC1CN(C(=O)[C@H]2CC[C@@H](C(=O)[O-])C2)CC[N@@H+]1CC(C)(C)O	REAL300004292284	0	50	0.0	-77.68	356.12	5.80	-71.88
CC1CN(C(=O)[C@H]2CC[C@@H](C(=O)[O-])C2)CC[N@H+]1CC(C)(C)O	REAL300004292284	1	50	0.0	-79.95	355.62	6.28	-73.67
CC1CN(C(=O)C2=CC=CC(CC(=O)[O-])=C2)CC[N@@H+]1CC(C)(C)O	REAL300004292285	0	50	0.0	-79.26	368.22	7.42	-71.84
CC1CN(C(=O)C2=CC=CC(CC(=O)[O-])=C2)CC[N@H+]1CC(C)(C)O	REAL300004292285	1	50	0.0	-69.20	369.49	7.57	-61.63
CC1CN(C(=O)C2=CC=CC=C2C2=CC=CC=C2C(=O)[O-])CC[N@@H+]1CC(C)(C)O	REAL300004292286	0	57	0.0	-80.61	409.66	10.62	-69.99
CC1CN(C(=O)C2=CC=CC=C2C2=CC=CC=C2C(=O)[O-])CC[N@H+]1CC(C)(C)O	REAL300004292286	1	57	0.0	-75.92	418.77	10.42	-65.50
CC1CN(C(=O)C2=C(CC(=O)[O-])OC=C2)CC[N@@H+]1CC(C)(C)O	REAL300004292287	1	47	0.0	-79.48	347.33	5.72	-73.76
CC1CN(C(=O)C2=C(CC(=O)[O-])OC=C2)CC[N@H+]1CC(C)(C)O	REAL300004292287	1	47	0.0	-74.47	343.87	5.65	-68.82
CC1=COC(CC(=O)[O-])=C1C(=O)N1CC[N@H+](CC(C)(C)O)C(C)C1	REAL300004292288	1	50	0.0	-56.01	372.77	6.40	-49.61
CC1=COC(CC(=O)[O-])=C1C(=O)N1CC[N@@H+](CC(C)(C)O)C(C)C1	REAL300004292288	1	50	0.0	-77.43	378.55	6.51	-70.92
CC1CN(C(=O)C2=CC(C(=O)[O-])=CC=N2)CC[N@@H+]1CC(C)(C)O	REAL300004292289	0	46	0.0	-72.30	344.94	5.73	-66.57
CC1CN(C(=O)C2=CC(C(=O)[O-])=CC=N2)CC[N@H+]1CC(C)(C)O	REAL300004292289	1	46	0.0	-74.25	343.22	5.79	-68.46
CC1CN(C(=O)C23CC(C(=O)[O-])(C2)C3)CC[N@@H+]1CC(C)(C)O	REAL300004292290	0	48	0.0	-71.09	349.73	5.73	-65.36
CC1CN(C(=O)C23CC(C(=O)[O-])(C2)C3)CC[N@H+]1CC(C)(C)O	REAL300004292290	1	48	0.0	-70.91	350.22	6.24	-64.67
CC1CN(C(=O)CC2CCC(C(=O)[O-])CC2)CC[N@@H+]1CC(C)(C)O	REAL300004292291	0	56	0.0	-64.01	388.61	7.59	-56.42
CC1CN(C(=O)CC2CCC(C(=O)[O-])CC2)CC[N@H+]1CC(C)(C)O	REAL300004292291	1	56	0.0	-83.77	393.54	7.98	-75.79
CC1CN(C(=O)C23CCC(C(=O)[O-])(CC2)C3)CC[N@@H+]1CC(C)(C)O	REAL300004292292	0	54	0.0	-84.90	374.30	7.14	-77.76
CC1CN(C(=O)C23CCC(C(=O)[O-])(CC2)C3)CC[N@H+]1CC(C)(C)O	REAL300004292292	1	54	0.0	-82.95	378.39	6.99	-75.96
CC1CN(C(=O)C23CCC(C(=O)[O-])(CC2)CC3)CC[N@@H+]1CC(C)(C)O	REAL300004292293	0	57	0.0	-77.83	385.03	7.24	-70.59
CC1CN(C(=O)C23CCC(C(=O)[O-])(CC2)CC3)CC[N@H+]1CC(C)(C)O	REAL300004292293	1	57	0.0	-77.69	383.04	7.36	-70.33
CC1CN(C(=O)CC(C)(C)CC(=O)[O-])CC[N@@H+]1CC(C)(C)O	REAL300004292294	0	52	0.0	-73.77	359.64	6.39	-67.38
CC1CN(C(=O)CC(C)(C)CC(=O)[O-])CC[N@H+]1CC(C)(C)O	REAL300004292294	1	52	0.0	-72.12	361.32	6.36	-65.76
CC(CC(=O)[O-])CC(=O)N1CC[N@H+](CC(C)(C)O)C(C)C1	REAL300004292295	0	49	0.0	-71.76	351.55	5.98	-65.78
CC(CC(=O)[O-])CC(=O)N1CC[N@@H+](CC(C)(C)O)C(C)C1	REAL300004292295	1	49	0.0	-75.94	347.43	6.14	-69.80
CC1CN(C(=O)C2=CC=NC3=C(C(=O)[O-])C=NN32)CC[N@@H+]1CC(C)(C)O	REAL300004292296	0	49	0.0	-92.37	375.58	5.71	-86.66
CC1CN(C(=O)C2=CC=NC3=C(C(=O)[O-])C=NN32)CC[N@H+]1CC(C)(C)O	REAL300004292296	1	49	0.0	-92.14	371.81	5.61	-86.53
CC1CN(C(=O)C2=C(CC(=O)[O-])C3=CC=CC=C3N2)CC[N@@H+]1CC(C)(C)O	REAL300004292297	0	54	0.0	-84.97	398.30	7.94	-77.03
CC1CN(C(=O)C2=C(CC(=O)[O-])C3=CC=CC=C3N2)CC[N@H+]1CC(C)(C)O	REAL300004292297	1	54	0.0	-73.27	400.22	7.25	-66.02
CC1CN(C(=O)C2=NOC(C(=O)[O-])=C2)CC[N@@H+]1CC(C)(C)O	REAL300004292298	1	43	0.0	-59.07	330.09	4.75	-54.32
CC1CN(C(=O)C2=NOC(C(=O)[O-])=C2)CC[N@H+]1CC(C)(C)O	REAL300004292298	1	43	0.0	-63.45	325.78	4.88	-58.57
CC1CN(C(=O)C2(C(=O)[O-])CCCC2)CC[N@@H+]1CC(C)(C)O	REAL300004292299	0	50	0.0	-48.04	339.26	6.00	-42.04
CC1CN(C(=O)C2(C(=O)[O-])CCCC2)CC[N@H+]1CC(C)(C)O	REAL300004292299	1	50	0.0	-57.14	347.44	5.94	-51.20
CC1CN(C(=O)CC2CCCC3=CC=C(C(=O)[O-])C=C32)CC[N@@H+]1CC(C)(C)O	REAL300004292300	0	60	0.0	-71.65	429.15	9.85	-61.80
CC1CN(C(=O)CC2CCCC3=CC=C(C(=O)[O-])C=C32)CC[N@H+]1CC(C)(C)O	REAL300004292300	1	60	0.0	-68.83	426.87	9.97	-58.86
CC1=C(C(=O)N2CC[N@H+](CC(C)(C)O)C(C)C2)C=C(C(=O)[O-])O1	REAL300004292301	0	47	0.0	-64.80	348.94	5.84	-58.96
CC1=C(C(=O)N2CC[N@@H+](CC(C)(C)O)C(C)C2)C=C(C(=O)[O-])O1	REAL300004292301	1	47	0.0	-66.00	355.59	5.36	-60.64
CC1=C(C(=O)[O-])OC(C(=O)N2CC[N@H+](CC(C)(C)O)C(C)C2)=C1	REAL300004292302	1	47	0.0	-56.37	353.33	5.81	-50.56
CC1=C(C(=O)[O-])OC(C(=O)N2CC[N@@H+](CC(C)(C)O)C(C)C2)=C1	REAL300004292302	1	47	0.0	-61.95	349.89	6.07	-55.88
CC1CN(C(=O)CN2C=C(C(=O)[O-])C=N2)CC[N@@H+]1CC(C)(C)O	REAL300004292303	0	47	0.0	-82.85	358.90	5.03	-77.82
CC1CN(C(=O)CN2C=C(C(=O)[O-])C=N2)CC[N@H+]1CC(C)(C)O	REAL300004292303	1	47	0.0	-84.25	354.73	5.16	-79.09
CC1CN(C(=O)C2=CC=C(C=CC(=O)[O-])O2)CC[N@@H+]1CC(C)(C)O	REAL300004292304	1	48	0.0	-63.33	368.46	6.43	-56.90
CC1CN(C(=O)C2=CC=C(C=CC(=O)[O-])O2)CC[N@H+]1CC(C)(C)O	REAL300004292304	1	48	0.0	-63.77	368.77	6.52	-57.25
CC1CN(C(=O)C2(C(=O)[O-])CC3(CCC3)C2)CC[N@@H+]1CC(C)(C)O	REAL300004292305	0	54	0.0	-56.49	371.94	7.18	-49.31
CC1CN(C(=O)C2(C(=O)[O-])CC3(CCC3)C2)CC[N@H+]1CC(C)(C)O	REAL300004292305	1	54	0.0	-55.96	381.10	7.15	-48.81
CC1CN(C(=O)C2=CC=C(OCC(=O)[O-])C=C2)CC[N@@H+]1CC(C)(C)O	REAL300004292306	0	51	0.0	-73.69	378.58	7.01	-66.68
CC1CN(C(=O)C2=CC=C(OCC(=O)[O-])C=C2)CC[N@H+]1CC(C)(C)O	REAL300004292306	1	51	0.0	-77.35	372.64	6.83	-70.52
CC1CN(C(=O)C2CC(C(=O)[O-])=NN2C2=CC=CC=C2)CC[N@@H+]1CC(C)(C)O	REAL300004292307	0	56	0.0	-86.16	415.51	7.57	-78.59
CC1CN(C(=O)C2CC(C(=O)[O-])=NN2C2=CC=CC=C2)CC[N@H+]1CC(C)(C)O	REAL300004292307	1	56	0.0	-83.65	417.99	7.34	-76.31
CC1CN(C(=O)CCSCC(=O)[O-])CC[N@@H+]1CC(C)(C)O	REAL300004292308	0	47	0.0	-70.33	361.98	6.11	-64.22
CC1CN(C(=O)CCSCC(=O)[O-])CC[N@H+]1CC(C)(C)O	REAL300004292308	1	47	0.0	-73.61	358.57	6.23	-67.38
CC1CN(C(=O)C2=CC=C(C(=O)[O-])C=N2)CC[N@@H+]1CC(C)(C)O	REAL300004292309	0	46	0.0	-63.90	341.56	5.75	-58.15
CC1CN(C(=O)C2=CC=C(C(=O)[O-])C=N2)CC[N@H+]1CC(C)(C)O	REAL300004292309	1	46	0.0	-63.49	342.71	5.79	-57.70
CC1CN(C(=O)C2=CC(C(=O)[O-])=NN2C)CC[N@@H+]1CC(C)(C)O	REAL300004292310	0	47	0.0	-69.56	351.06	4.26	-65.30
CC1CN(C(=O)C2=CC(C(=O)[O-])=NN2C)CC[N@H+]1CC(C)(C)O	REAL300004292310	1	47	0.0	-68.74	346.44	4.57	-64.17
C[C@@H]1C[C@H](C(=O)N2CC[N@H+](CC(C)(C)O)C(C)C2)O[C@H]1C(=O)[O-]	REAL300004292311	0	51	0.0	-78.89	367.19	6.40	-72.49
C[C@@H]1C[C@H](C(=O)N2CC[N@@H+](CC(C)(C)O)C(C)C2)O[C@H]1C(=O)[O-]	REAL300004292311	1	51	0.0	-80.00	366.69	6.41	-73.59
CC1CN(C(=O)C(C)(C)CCC(=O)[O-])CC[N@@H+]1CC(C)(C)O	REAL300004292312	0	52	0.0	-79.44	361.68	5.92	-73.52
CC1CN(C(=O)C(C)(C)CCC(=O)[O-])CC[N@H+]1CC(C)(C)O	REAL300004292312	1	52	0.0	-80.44	358.06	6.06	-74.38
CC1CN(C(=O)C2=CC=C(CC(=O)[O-])C=C2)CC[N@@H+]1CC(C)(C)O	REAL300004292313	0	50	0.0	-71.22	373.76	7.35	-63.87
CC1CN(C(=O)C2=CC=C(CC(=O)[O-])C=C2)CC[N@H+]1CC(C)(C)O	REAL300004292313	1	50	0.0	-71.54	373.33	6.83	-64.71
CC1CN(C(=O)C2=CC=C(C=CC(=O)[O-])C=C2)CC[N@@H+]1CC(C)(C)O	REAL300004292314	0	51	0.0	-76.37	376.76	7.31	-69.06
CC1CN(C(=O)C2=CC=C(C=CC(=O)[O-])C=C2)CC[N@H+]1CC(C)(C)O	REAL300004292314	1	51	0.0	-76.58	383.26	7.33	-69.25
CC1CN(C(=O)C=CC2=CC(C(=O)[O-])=CO2)CC[N@@H+]1CC(C)(C)O	REAL300004292315	0	48	0.0	-74.14	370.15	6.34	-67.80
CC1CN(C(=O)C=CC2=CC(C(=O)[O-])=CO2)CC[N@H+]1CC(C)(C)O	REAL300004292315	1	48	0.0	-74.57	365.91	6.48	-68.09
CC1CN(C(=O)C2=CC=CC=C2CCC(=O)[O-])CC[N@@H+]1CC(C)(C)O	REAL300004292316	0	53	0.0	-77.80	384.92	8.26	-69.54
CC1CN(C(=O)C2=CC=CC=C2CCC(=O)[O-])CC[N@H+]1CC(C)(C)O	REAL300004292316	1	53	0.0	-77.64	382.04	8.14	-69.50
CC1CN(C(=O)COCC2=C(C(=O)[O-])N=CO2)CC[N@@H+]1CC(C)(C)O	REAL300004292317	0	50	0.0	-84.67	383.26	2.73	-81.94
CC1CN(C(=O)COCC2=C(C(=O)[O-])N=CO2)CC[N@H+]1CC(C)(C)O	REAL300004292317	1	50	0.0	-85.04	381.51	2.80	-82.24
CC1CN(C(=O)C=CC2=CC=C(C(=O)[O-])O2)CC[N@@H+]1CC(C)(C)O	REAL300004292318	0	48	0.0	-67.48	371.64	6.69	-60.79
CC1CN(C(=O)C=CC2=CC=C(C(=O)[O-])O2)CC[N@H+]1CC(C)(C)O	REAL300004292318	1	48	0.0	-69.55	366.45	6.86	-62.69
CC1CN(C(=O)[C@H]2CC[C@@H](C(=O)[O-])C2)CC[N@@H+]1CC(C)(C)O	REAL300004292319	0	50	0.0	-77.68	356.12	5.80	-71.88
CC1CN(C(=O)[C@H]2CC[C@@H](C(=O)[O-])C2)CC[N@H+]1CC(C)(C)O	REAL300004292319	1	50	0.0	-79.95	355.62	6.28	-73.67
CC1=CC=C(C(=O)N2CC[N@H+](CC(C)(C)O)C(C)C2)C=C1C(=O)[O-]	REAL300004292320	0	50	0.0	-83.44	361.37	7.20	-76.24
CC1=CC=C(C(=O)N2CC[N@@H+](CC(C)(C)O)C(C)C2)C=C1C(=O)[O-]	REAL300004292320	1	50	0.0	-61.12	363.97	7.24	-53.88
CC1CN(C(=O)C2=CN=CC(C(=O)[O-])=C2)CC[N@@H+]1CC(C)(C)O	REAL300004292321	0	46	0.0	-78.70	340.59	4.79	-73.91
CC1CN(C(=O)C2=CN=CC(C(=O)[O-])=C2)CC[N@H+]1CC(C)(C)O	REAL300004292321	1	46	0.0	-77.30	342.68	4.78	-72.52
CC1=NC=C(C(=O)[O-])C=C1C(=O)N1CC[N@H+](CC(C)(C)O)C(C)C1	REAL300004292322	0	49	0.0	-62.22	360.79	5.55	-56.67
CC1=NC=C(C(=O)[O-])C=C1C(=O)N1CC[N@@H+](CC(C)(C)O)C(C)C1	REAL300004292322	1	49	0.0	-62.97	365.21	5.40	-57.57
CC1CN(C(=O)CN2C=CC(C(=O)[O-])=N2)CC[N@@H+]1CC(C)(C)O	REAL300004292323	0	47	0.0	-91.13	358.23	5.04	-86.09
CC1CN(C(=O)CN2C=CC(C(=O)[O-])=N2)CC[N@H+]1CC(C)(C)O	REAL300004292323	1	47	0.0	-96.40	354.09	5.18	-91.22
CC1CN(C(=O)CCCN2C=CC(C(=O)[O-])=N2)CC[N@@H+]1CC(C)(C)O	REAL300004292324	0	53	0.0	-93.10	401.85	6.46	-86.64
CC1CN(C(=O)CCCN2C=CC(C(=O)[O-])=N2)CC[N@H+]1CC(C)(C)O	REAL300004292324	1	53	0.0	-95.88	397.70	6.62	-89.26
CC1CN(C(=O)[C@H]2CC[C@@H](CCC(=O)[O-])O2)CC[N@@H+]1CC(C)(C)O	REAL300004292325	0	54	0.0	-84.92	390.68	6.72	-78.20
CC1CN(C(=O)[C@H]2CC[C@@H](CCC(=O)[O-])O2)CC[N@H+]1CC(C)(C)O	REAL300004292325	1	54	0.0	-82.49	393.02	6.72	-75.77
CC1CN(C(=O)CC[C@@H]2C[C@H](C(=O)[O-])CO2)CC[N@@H+]1CC(C)(C)O	REAL300004292326	0	54	0.0	-75.66	389.41	5.92	-69.74
CC1CN(C(=O)CC[C@@H]2C[C@H](C(=O)[O-])CO2)CC[N@H+]1CC(C)(C)O	REAL300004292326	1	54	0.0	-74.76	393.38	5.68	-69.08
CC1=C(C(=O)N2CC[N@H+](CC(C)(C)O)C(C)C2)OC(C(=O)[O-])=C1	REAL300004292327	1	47	0.0	-58.82	353.39	5.90	-52.92
CC1=C(C(=O)N2CC[N@@H+](CC(C)(C)O)C(C)C2)OC(C(=O)[O-])=C1	REAL300004292327	1	47	0.0	-61.91	349.32	6.13	-55.78
CC1CN(C(=O)[C@@H]2C3C=CC(CC3)[C@@H]2C(=O)[O-])CC[N@@H+]1CC(C)(C)O	REAL300004292328	0	55	0.0	-60.85	375.97	8.03	-52.82
CC1CN(C(=O)[C@@H]2C3C=CC(CC3)[C@@H]2C(=O)[O-])CC[N@H+]1CC(C)(C)O	REAL300004292328	1	55	0.0	-58.22	378.77	7.88	-50.34
CC(C)C(C(=O)[O-])C(=O)N1CC[N@H+](CC(C)(C)O)C(C)C1	REAL300004292329	0	49	0.0	-52.79	343.42	5.68	-47.11
CC(C)C(C(=O)[O-])C(=O)N1CC[N@@H+](CC(C)(C)O)C(C)C1	REAL300004292329	1	49	0.0	-46.62	334.43	5.69	-40.93
CC1CN(C(=O)[C@H]2CCCC[C@H]2C(=O)[O-])CC[N@@H+]1CC(C)(C)O	REAL300004292330	0	53	0.0	-80.12	360.78	7.10	-73.02
CC1CN(C(=O)[C@H]2CCCC[C@H]2C(=O)[O-])CC[N@H+]1CC(C)(C)O	REAL300004292330	1	53	0.0	-71.58	358.10	7.54	-64.04
CC1CN(C(=O)C[N@@H+]2CCCC(C(=O)[O-])C2)CCN1CC(C)(C)O	REAL300004292331	1	55	0.0	-46.33	393.84	5.47	-40.86
CC1CN(C(=O)C[N@H+]2CCCC(C(=O)[O-])C2)CCN1CC(C)(C)O	REAL300004292331	1	55	0.0	-43.09	384.33	4.71	-38.38
CC1CN(C(=O)C2(C(=O)[O-])CC2C2=CC=CC=C2)CC[N@@H+]1CC(C)(C)O	REAL300004292332	0	54	0.0	-70.85	399.15	8.43	-62.42
CC1CN(C(=O)C2(C(=O)[O-])CC2C2=CC=CC=C2)CC[N@H+]1CC(C)(C)O	REAL300004292332	1	54	0.0	-56.72	392.69	8.48	-48.24
CC1CN(C(=O)C2=C(CC(=O)[O-])C3=CC=CC=C3N2)CC[N@@H+]1CC(C)(C)O	REAL300004292333	0	54	0.0	-84.97	398.30	7.94	-77.03
CC1CN(C(=O)C2=C(CC(=O)[O-])C3=CC=CC=C3N2)CC[N@H+]1CC(C)(C)O	REAL300004292333	1	54	0.0	-73.27	400.22	7.25	-66.02
CC1CN(C(=O)CN2C=C(C(=O)[O-])C3=CC=CC=C32)CC[N@@H+]1CC(C)(C)O	REAL300004292334	0	54	0.0	-94.49	406.02	9.14	-85.35
CC1CN(C(=O)CN2C=C(C(=O)[O-])C3=CC=CC=C32)CC[N@H+]1CC(C)(C)O	REAL300004292334	1	54	0.0	-97.01	406.05	9.15	-87.86
CC1CN(C(=O)C2CC3(CC3C(=O)[O-])C2)CC[N@@H+]1CC(C)(C)O	REAL300004292335	0	51	0.0	-73.76	368.66	7.36	-66.40
CC1CN(C(=O)C2CC3(CC3C(=O)[O-])C2)CC[N@H+]1CC(C)(C)O	REAL300004292335	1	51	0.0	-76.40	368.04	7.33	-69.07
CC(C)[C@@]1(C(=O)[O-])C[C@@H]1C(=O)N1CC[N@H+](CC(C)(C)O)C(C)C1	REAL300004292336	0	53	0.0	-82.22	378.25	7.86	-74.36
CC(C)[C@@]1(C(=O)[O-])C[C@@H]1C(=O)N1CC[N@@H+](CC(C)(C)O)C(C)C1	REAL300004292336	1	53	0.0	-78.58	380.63	8.03	-70.55
CC1=CC=C(C(=O)[O-])C=C1C(=O)N1CC[N@H+](CC(C)(C)O)C(C)C1	REAL300004292337	0	50	0.0	-64.55	369.43	7.19	-57.36
CC1=CC=C(C(=O)[O-])C=C1C(=O)N1CC[N@@H+](CC(C)(C)O)C(C)C1	REAL300004292337	1	50	0.0	-61.98	370.00	7.21	-54.77
CC1CN(C(=O)C2CC(C)(C(=O)[O-])C2)CC[N@@H+]1CC(C)(C)O	REAL300004292338	0	50	0.0	-82.41	358.55	6.51	-75.90
CC1CN(C(=O)C2CC(C)(C(=O)[O-])C2)CC[N@H+]1CC(C)(C)O	REAL300004292338	1	50	0.0	-66.00	356.03	6.40	-59.60
CC1CN(C(=O)C2=C(C(=O)[O-])SC=C2)CC[N@@H+]1CC(C)(C)O	REAL300004292339	0	44	0.0	-74.65	335.44	6.72	-67.93
CC1CN(C(=O)C2=C(C(=O)[O-])SC=C2)CC[N@H+]1CC(C)(C)O	REAL300004292339	1	44	0.0	-74.06	336.08	6.64	-67.42
CC1CN(C(=O)C2=CC(C(=O)[O-])=NN2)CC[N@@H+]1CC(C)(C)O	REAL300004292340	0	44	0.0	-79.33	326.76	2.71	-76.62
CC1CN(C(=O)C2=CC(C(=O)[O-])=NN2)CC[N@H+]1CC(C)(C)O	REAL300004292340	1	44	0.0	-77.87	329.14	3.51	-74.36
CC1=C(C(=O)[O-])C=NC=C1C(=O)N1CC[N@H+](CC(C)(C)O)C(C)C1	REAL300004292341	0	49	0.0	-68.69	360.78	5.19	-63.50
CC1=C(C(=O)[O-])C=NC=C1C(=O)N1CC[N@@H+](CC(C)(C)O)C(C)C1	REAL300004292341	1	49	0.0	-75.42	354.27	5.37	-70.05
CCCC(C(=O)[O-])C(=O)N1CC[N@H+](CC(C)(C)O)C(C)C1	REAL300004292342	0	49	0.0	-58.77	356.97	5.99	-52.78
CCCC(C(=O)[O-])C(=O)N1CC[N@@H+](CC(C)(C)O)C(C)C1	REAL300004292342	1	49	0.0	-54.79	348.11	6.08	-48.71
CC1=CC(C(=O)[O-])=CC=C1C(=O)N1CC[N@H+](CC(C)(C)O)C(C)C1	REAL300004292343	0	50	0.0	-72.89	366.37	7.36	-65.53
CC1=CC(C(=O)[O-])=CC=C1C(=O)N1CC[N@@H+](CC(C)(C)O)C(C)C1	REAL300004292343	1	50	0.0	-76.01	363.90	7.38	-68.63
CC1CN(C(=O)C2=CC=C(C(=O)[O-])C=C2Cl)CC[N@@H+]1CC(C)(C)O	REAL300004292344	0	47	0.0	-68.92	362.96	6.98	-61.94
CC1CN(C(=O)C2=CC=C(C(=O)[O-])C=C2Cl)CC[N@H+]1CC(C)(C)O	REAL300004292344	1	47	0.0	-70.51	363.28	6.86	-63.65
CC1CN(C(=O)C2CC3(CC(C(=O)[O-])C3)C2)CC[N@@H+]1CC(C)(C)O	REAL300004292345	0	54	0.0	-72.51	391.83	7.24	-65.27
CC1CN(C(=O)C2CC3(CC(C(=O)[O-])C3)C2)CC[N@H+]1CC(C)(C)O	REAL300004292345	1	54	0.0	-74.08	391.30	7.18	-66.90
COC1=CC(C(=O)[O-])=NC(C(=O)N2CC[N@H+](CC(C)(C)O)C(C)C2)=C1	REAL300004292346	1	50	0.0	-55.27	372.83	5.07	-50.20
COC1=CC(C(=O)[O-])=NC(C(=O)N2CC[N@@H+](CC(C)(C)O)C(C)C2)=C1	REAL300004292346	1	50	0.0	-55.51	372.59	5.23	-50.28
CC1CN(C(=O)C2=CC=C(C(=O)[O-])N2C)CC[N@@H+]1CC(C)(C)O	REAL300004292347	0	48	0.0	-72.87	349.77	5.38	-67.49
CC1CN(C(=O)C2=CC=C(C(=O)[O-])N2C)CC[N@H+]1CC(C)(C)O	REAL300004292347	1	48	0.0	-73.17	347.69	5.92	-67.25
CC1CN(C(=O)C2(C(=O)[O-])CC=CC2)CC[N@@H+]1CC(C)(C)O	REAL300004292348	0	48	0.0	-58.67	330.91	5.93	-52.74
CC1CN(C(=O)C2(C(=O)[O-])CC=CC2)CC[N@H+]1CC(C)(C)O	REAL300004292348	1	48	0.0	-55.27	339.66	5.82	-49.45
CC1CN(C(=O)C2=CC=C(CCC(=O)[O-])C=C2)CC[N@@H+]1CC(C)(C)O	REAL300004292349	0	53	0.0	-74.25	388.24	7.62	-66.63
CC1CN(C(=O)C2=CC=C(CCC(=O)[O-])C=C2)CC[N@H+]1CC(C)(C)O	REAL300004292349	1	53	0.0	-71.79	395.71	8.15	-63.64
CC1=NNC(C(=O)N2CC[N@H+](CC(C)(C)O)C(C)C2)=C1C(=O)[O-]	REAL300004292350	0	47	0.0	-73.67	345.49	4.76	-68.91
CC1=NNC(C(=O)N2CC[N@@H+](CC(C)(C)O)C(C)C2)=C1C(=O)[O-]	REAL300004292350	1	47	0.0	-61.15	353.73	2.97	-58.18
CC1CN(C(=O)CC2(CC(=O)[O-])CC2)CC[N@@H+]1CC(C)(C)O	REAL300004292351	0	50	0.0	-64.56	364.46	6.63	-57.93
CC1CN(C(=O)CC2(CC(=O)[O-])CC2)CC[N@H+]1CC(C)(C)O	REAL300004292351	1	50	0.0	-67.67	360.30	6.85	-60.82
CC1CN(C(=O)C2CC3(C2)C(C(=O)[O-])C3(F)F)CC[N@@H+]1CC(C)(C)O	REAL300004292352	0	51	0.0	-74.00	381.25	7.54	-66.46
CC1CN(C(=O)C2CC3(C2)C(C(=O)[O-])C3(F)F)CC[N@H+]1CC(C)(C)O	REAL300004292352	1	51	0.0	-76.04	384.58	7.56	-68.48
CC1CN(C(=O)C2=CSC(C(=O)[O-])=N2)CC[N@@H+]1CC(C)(C)O	REAL300004292353	1	43	0.0	-52.41	338.59	4.56	-47.85
CC1CN(C(=O)C2=CSC(C(=O)[O-])=N2)CC[N@H+]1CC(C)(C)O	REAL300004292353	1	43	0.0	-56.41	335.31	4.65	-51.76
CC1=C(C(=O)N2CC[N@H+](CC(C)(C)O)C(C)C2)C=C(C(=O)[O-])S1	REAL300004292354	0	47	0.0	-61.35	357.89	6.47	-54.88
CC1=C(C(=O)N2CC[N@@H+](CC(C)(C)O)C(C)C2)C=C(C(=O)[O-])S1	REAL300004292354	1	47	0.0	-61.68	355.56	6.53	-55.15
CC1CN(C(=O)C2=CC3=C(SC(C(=O)[O-])=C3)S2)CC[N@@H+]1CC(C)(C)O	REAL300004292355	1	47	0.0	-80.69	373.12	7.18	-73.51
CC1CN(C(=O)C2=CC3=C(SC(C(=O)[O-])=C3)S2)CC[N@H+]1CC(C)(C)O	REAL300004292355	1	47	0.0	-79.82	374.25	7.18	-72.64
COC1=CC(C(=O)[O-])=C(Cl)C(C(=O)N2CC[N@H+](CC(C)(C)O)C(C)C2)=C1	REAL300004292356	0	51	0.0	-61.74	393.84	6.29	-55.45
COC1=CC(C(=O)[O-])=C(Cl)C(C(=O)N2CC[N@@H+](CC(C)(C)O)C(C)C2)=C1	REAL300004292356	1	51	0.0	-78.10	386.27	6.33	-71.77
CC1=C(C(=O)[O-])C=CC(F)=C1C(=O)N1CC[N@H+](CC(C)(C)O)C(C)C1	REAL300004292357	0	50	0.0	-61.61	376.52	7.21	-54.40
CC1=C(C(=O)[O-])C=CC(F)=C1C(=O)N1CC[N@@H+](CC(C)(C)O)C(C)C1	REAL300004292357	1	50	0.0	-62.59	379.92	6.79	-55.80
CC1CN(C(=O)C2=CC3=C(C(=O)[O-])C=CC=C3S2)CC[N@@H+]1CC(C)(C)O	REAL300004292358	1	50	0.0	-81.42	380.87	7.96	-73.46
CC1CN(C(=O)C2=CC3=C(C(=O)[O-])C=CC=C3S2)CC[N@H+]1CC(C)(C)O	REAL300004292358	1	50	0.0	-89.81	374.32	7.71	-82.10
CC1CN(C(=O)CCC2=CC=CN=C2C(=O)[O-])CC[N@@H+]1CC(C)(C)O	REAL300004292359	0	52	0.0	-69.10	385.77	6.40	-62.70
CC1CN(C(=O)CCC2=CC=CN=C2C(=O)[O-])CC[N@H+]1CC(C)(C)O	REAL300004292359	1	52	0.0	-78.38	384.90	6.55	-71.83
CC1CN(C(=O)C23CC(C(=O)[O-])(C2)CO3)CC[N@@H+]1CC(C)(C)O	REAL300004292360	0	49	0.0	-68.16	355.90	4.89	-63.27
CC1CN(C(=O)C23CC(C(=O)[O-])(C2)CO3)CC[N@H+]1CC(C)(C)O	REAL300004292360	1	49	0.0	-68.45	355.75	4.89	-63.56
CC1CN(C(=O)/C=C/C2=CC=C(C(=O)[O-])C=C2)CC[N@@H+]1CC(C)(C)O	REAL300004292361	0	51	0.0	-79.15	381.07	8.24	-70.91
CC1CN(C(=O)/C=C/C2=CC=C(C(=O)[O-])C=C2)CC[N@H+]1CC(C)(C)O	REAL300004292361	1	51	0.0	-81.15	381.48	8.24	-72.91
CC1CN(C(=O)C2(C(=O)[O-])CC3(CCC3)C2)CC[N@@H+]1CC(C)(C)O	REAL300004292362	0	54	0.0	-56.49	371.94	7.18	-49.31
CC1CN(C(=O)C2(C(=O)[O-])CC3(CCC3)C2)CC[N@H+]1CC(C)(C)O	REAL300004292362	1	54	0.0	-55.96	381.10	7.15	-48.81
CC1CN(C(=O)C2=C(C(=O)[O-])C=NN2C)CC[N@@H+]1CC(C)(C)O	REAL300004292363	0	47	0.0	-73.93	353.06	4.40	-69.53
CC1CN(C(=O)C2=C(C(=O)[O-])C=NN2C)CC[N@H+]1CC(C)(C)O	REAL300004292363	1	47	0.0	-71.77	353.59	4.51	-67.26
CC1CN(C(=O)C2=CC3=C(N2)C(C(=O)[O-])=CS3)CC[N@@H+]1CC(C)(C)O	REAL300004292364	0	48	0.0	-65.10	369.57	6.28	-58.82
CC1CN(C(=O)C2=CC3=C(N2)C(C(=O)[O-])=CS3)CC[N@H+]1CC(C)(C)O	REAL300004292364	1	48	0.0	-62.40	370.54	6.24	-56.16
CC1CN(C(=O)C2=CC3=C(C=C(C(=O)[O-])S3)N2)CC[N@@H+]1CC(C)(C)O	REAL300004292365	0	48	0.0	-74.90	373.90	6.25	-68.65
CC1CN(C(=O)C2=CC3=C(C=C(C(=O)[O-])S3)N2)CC[N@H+]1CC(C)(C)O	REAL300004292365	1	48	0.0	-75.50	374.40	6.25	-69.25
CC1CN(C(=O)C2=CC3=C(N2)C(C(=O)[O-])=CO3)CC[N@@H+]1CC(C)(C)O	REAL300004292366	0	48	0.0	-66.77	360.91	5.40	-61.37
CC1CN(C(=O)C2=CC3=C(N2)C(C(=O)[O-])=CO3)CC[N@H+]1CC(C)(C)O	REAL300004292366	1	48	0.0	-64.45	356.65	4.80	-59.65
CC1=C(C(=O)[O-])C=CC=C1C(=O)N1CC[N@H+](CC(C)(C)O)C(C)C1	REAL300004292367	0	50	0.0	-73.42	366.45	7.09	-66.33
CC1=C(C(=O)[O-])C=CC=C1C(=O)N1CC[N@@H+](CC(C)(C)O)C(C)C1	REAL300004292367	1	50	0.0	-76.72	361.15	7.26	-69.46
CC1CN(C(=O)C=CC2=CC=C(C(=O)[O-])N=C2)CC[N@@H+]1CC(C)(C)O	REAL300004292368	0	50	0.0	-76.34	381.01	5.80	-70.54
CC1CN(C(=O)C=CC2=CC=C(C(=O)[O-])N=C2)CC[N@H+]1CC(C)(C)O	REAL300004292368	1	50	0.0	-81.45	377.20	6.44	-75.01
C=C1CCC1(C(=O)[O-])C(=O)N1CC[N@H+](CC(C)(C)O)C(C)C1	REAL300004292369	0	48	0.0	-51.58	348.78	5.97	-45.61
C=C1CCC1(C(=O)[O-])C(=O)N1CC[N@@H+](CC(C)(C)O)C(C)C1	REAL300004292369	1	48	0.0	-50.92	333.68	5.59	-45.33
CC1CN(C(=O)C2=CC(C(=O)[O-])=CS2)CC[N@@H+]1CC(C)(C)O	REAL300004292370	1	44	0.0	-79.43	342.25	5.66	-73.77
CC1CN(C(=O)C2=CC(C(=O)[O-])=CS2)CC[N@H+]1CC(C)(C)O	REAL300004292370	1	44	0.0	-83.49	337.27	5.62	-77.87
CC1CN(C(=O)[C@@H]2[C@H]3CC[C@H](O3)[C@@H]2C(=O)[O-])CC[N@@H+]1CC(C)(C)O	REAL300004292371	0	52	0.0	-66.74	365.92	5.49	-61.25
CC1CN(C(=O)[C@@H]2[C@H]3CC[C@H](O3)[C@@H]2C(=O)[O-])CC[N@H+]1CC(C)(C)O	REAL300004292371	1	52	0.0	-69.94	366.20	5.14	-64.80
CC1CN(C(=O)C2=CC=CC3=C(C(=O)[O-])C=CC=C23)CC[N@@H+]1CC(C)(C)O	REAL300004292372	0	53	0.0	-76.19	391.94	8.69	-67.50
CC1CN(C(=O)C2=CC=CC3=C(C(=O)[O-])C=CC=C23)CC[N@H+]1CC(C)(C)O	REAL300004292372	1	53	0.0	-78.48	387.63	8.81	-69.67
CC(C)[C@]1(C(=O)N2CC[N@H+](CC(C)(C)O)C(C)C2)C[C@H]1C(=O)[O-]	REAL300004292373	0	53	0.0	-55.49	374.47	6.57	-48.92
CC(C)[C@]1(C(=O)N2CC[N@@H+](CC(C)(C)O)C(C)C2)C[C@H]1C(=O)[O-]	REAL300004292373	1	53	0.0	-53.03	366.39	6.80	-46.23
CC1=CC(C(=O)[O-])=CC=C1CC(=O)N1CC[N@H+](CC(C)(C)O)C(C)C1	REAL300004292374	0	53	0.0	-89.23	389.84	8.26	-80.97
CC1=CC(C(=O)[O-])=CC=C1CC(=O)N1CC[N@@H+](CC(C)(C)O)C(C)C1	REAL300004292374	1	53	0.0	-92.00	390.51	8.24	-83.76
CC1CN(C(=O)CC2=CC(C(=O)[O-])=CS2)CC[N@@H+]1CC(C)(C)O	REAL300004292375	0	47	0.0	-84.62	363.92	6.90	-77.72
CC1CN(C(=O)CC2=CC(C(=O)[O-])=CS2)CC[N@H+]1CC(C)(C)O	REAL300004292375	1	47	0.0	-82.47	364.21	6.88	-75.59
CC1CN(C(=O)CC2=CC=C(C(=O)[O-])C(F)=C2)CC[N@@H+]1CC(C)(C)O	REAL300004292376	0	50	0.0	-91.62	379.72	7.66	-83.96
CC1CN(C(=O)CC2=CC=C(C(=O)[O-])C(F)=C2)CC[N@H+]1CC(C)(C)O	REAL300004292376	1	50	0.0	-92.93	377.95	7.74	-85.19
CC1CN(C(=O)[C@H]2[C@@H](C(=O)[O-])C2(C)C)CC[N@@H+]1CC(C)(C)O	REAL300004292377	0	50	0.0	-62.38	350.73	6.47	-55.91
CC1CN(C(=O)[C@H]2[C@@H](C(=O)[O-])C2(C)C)CC[N@H+]1CC(C)(C)O	REAL300004292377	1	50	0.0	-58.90	356.94	6.74	-52.16
CC1CN(C(=O)C2=C3CCCCC3=C(C(=O)[O-])S2)CC[N@@H+]1CC(C)(C)O	REAL300004292378	1	54	0.0	-68.49	392.21	8.16	-60.33
CC1CN(C(=O)C2=C3CCCCC3=C(C(=O)[O-])S2)CC[N@H+]1CC(C)(C)O	REAL300004292378	1	54	0.0	-71.64	393.61	8.18	-63.46
CC1CN(C(=O)C23CCC(C(=O)[O-])(CC2)CC3)CC[N@@H+]1CC(C)(C)O	REAL300004292379	0	57	0.0	-77.83	385.03	7.24	-70.59
CC1CN(C(=O)C23CCC(C(=O)[O-])(CC2)CC3)CC[N@H+]1CC(C)(C)O	REAL300004292379	1	57	0.0	-77.69	383.04	7.36	-70.33
COCCC(NC(=O)C[N@@H+]1CCCC(C(=O)[O-])C1)C1=CC=CO1	REAL300004292448	0	47	0.0	-47.98	365.37	5.91	-42.07
COCCC(NC(=O)C[N@H+]1CCCC(C(=O)[O-])C1)C1=CC=CO1	REAL300004292448	1	47	0.0	-51.08	366.21	6.37	-44.71
CN1C=NN=C1C1CCCN1C(=O)C[N@@H+]1CCCC(C(=O)[O-])C1	REAL300004292549	0	46	0.0	-58.34	347.93	9.15	-49.19
CN1C=NN=C1C1CCCN1C(=O)C[N@H+]1CCCC(C(=O)[O-])C1	REAL300004292549	1	46	0.0	-54.94	354.53	9.16	-45.78
CC(C)C1CCC([NH+]2CCN(C(=O)C3=CC=C(C(=O)[O-])C=C3)CC2)CC1	REAL300004292633	0	56	0.0	-75.18	401.34	11.51	-63.67
CC(C)C1CCC([NH+]2CCN(C(=O)C3=CC=CC(OCC(=O)[O-])=C3)CC2)CC1	REAL300004292634	0	60	0.0	-82.65	430.34	11.56	-71.09
CC(C)C1CCC([NH+]2CCN(C(=O)C3=CC=CC(C(=O)[O-])=C3)CC2)CC1	REAL300004292635	0	56	0.0	-81.34	403.63	11.57	-69.77
CC(C)C1CCC([NH+]2CCN(C(=O)C3=CC=C(C(=O)[O-])S3)CC2)CC1	REAL300004292636	0	53	0.0	-70.28	391.03	10.39	-59.89
CC(C)C1CCC([NH+]2CCN(C(=O)C3=CC=CC(C(=O)[O-])=N3)CC2)CC1	REAL300004292637	0	55	0.0	-53.36	398.54	10.63	-42.73
CC(C)C1CCC([NH+]2CCN(C(=O)CCC3=CC=C(C(=O)[O-])C=C3)CC2)CC1	REAL300004292638	0	62	0.0	-80.81	445.99	13.15	-67.66
CC(C)C1CCC([NH+]2CCN(C(=O)C3=CC=NC(C(=O)[O-])=C3)CC2)CC1	REAL300004292639	0	55	0.0	-84.21	399.36	9.81	-74.40
CC(C)C1CCC([NH+]2CCN(C(=O)C=CC3=CC=C(C(=O)[O-])C=C3)CC2)CC1	REAL300004292640	0	60	0.0	-80.86	436.80	13.07	-67.79
CC(C)C1CCC([NH+]2CCN(C(=O)C3=CC=C(C(=O)[O-])O3)CC2)CC1	REAL300004292641	0	53	0.0	-59.84	386.99	10.33	-49.51
CC(C)C1CCC([NH+]2CCN(C(=O)CCC3=CC=CC=C3C(=O)[O-])CC2)CC1	REAL300004292642	0	62	0.0	-69.99	440.53	13.14	-56.85
CC(C)C1CCC([NH+]2CCN(C(=O)CC3=CC=CC(C(=O)[O-])=C3)CC2)CC1	REAL300004292643	0	59	0.0	-84.22	428.09	12.61	-71.61
CC(C)C1CCC([NH+]2CCN(C(=O)C3(C(=O)[O-])CC3)CC2)CC1	REAL300004292644	0	53	0.0	-55.06	374.86	10.06	-45.00
CC(C)C1CCC([NH+]2CCN(C(=O)C3(C(=O)[O-])CC3)CC2)CC1	REAL300004292645	0	53	0.0	-55.06	374.86	10.06	-45.00
CC(C)C1CCC([NH+]2CCN(C(=O)C3CCCC(C(=O)[O-])C3)CC2)CC1	REAL300004292646	0	62	0.0	-82.37	427.89	11.97	-70.40
CC(C)C1CCC([NH+]2CCN(C(=O)C3=CC=C(C(=O)[O-])N=C3)CC2)CC1	REAL300004292647	0	55	0.0	-74.57	399.32	9.70	-64.87
CC(C)C1CCC([NH+]2CCN(C(=O)C3=CC=C(C(=O)[O-])C=N3)CC2)CC1	REAL300004292648	0	55	0.0	-63.11	397.85	10.67	-52.44
CC(C)C1CCC([NH+]2CCN(C(=O)CC(C)(C)CC(=O)[O-])CC2)CC1	REAL300004292649	0	61	0.0	-74.82	412.55	11.34	-63.48
CC(C)C1CCC([NH+]2CCN(C(=O)C3=CC=C(C(=O)[O-])C=C3F)CC2)CC1	REAL300004292650	0	56	0.0	-74.02	409.54	11.64	-62.38
CC(C)C1CCC([NH+]2CCN(C(=O)C3=CN=C(C(=O)[O-])C=N3)CC2)CC1	REAL300004292651	0	54	0.0	-66.80	393.43	8.81	-57.99
CC(C)C1CCC([NH+]2CCN(C(=O)[C@H]3CC[C@H](C(=O)[O-])CC3)CC2)CC1	REAL300004292652	0	62	0.0	-73.00	421.30	12.19	-60.81
CC(C)C1CCC([NH+]2CCN(C(=O)C3CCC(C(=O)[O-])CC3)CC2)CC1	REAL300004292653	0	62	0.0	-75.42	428.44	11.96	-63.46
CC(C)C1CCC([NH+]2CCN(C(=O)CC3=CC=C(C(=O)[O-])C=C3)CC2)CC1	REAL300004292654	0	59	0.0	-89.98	424.59	12.34	-77.64
CC(C)C1CCC([NH+]2CCN(C(=O)CN3C=C(C(=O)[O-])N=N3)CC2)CC1	REAL300004292655	0	55	0.0	-90.94	405.23	8.54	-82.40
CC1=NC(C(=O)N2CC[NH+](C3CCC(C(C)C)CC3)CC2)=CC=C1C(=O)[O-]	REAL300004292656	0	58	0.0	-63.73	414.36	11.12	-52.61
CC(C)C1CCC([NH+]2CCN(C(=O)C3=CC=C(C(=O)[O-])C=C3)CC2)CC1	REAL300004292657	0	56	0.0	-75.18	401.34	11.51	-63.67
CC(C)C1CCC([NH+]2CCN(C(=O)[C@H]3CC[C@@H](C(=O)[O-])C3)CC2)CC1	REAL300004292658	0	59	0.0	-83.65	408.34	11.29	-72.36
CC(C)C1CCC([NH+]2CCN(C(=O)C3=CC=CC(CC(=O)[O-])=C3)CC2)CC1	REAL300004292659	0	59	0.0	-81.07	423.36	12.26	-68.81
CC(C)C1CCC([NH+]2CCN(C(=O)C3=C(CC(=O)[O-])OC=C3)CC2)CC1	REAL300004292660	0	56	0.0	-79.48	405.83	10.58	-68.90
CC1=COC(CC(=O)[O-])=C1C(=O)N1CC[NH+](C2CCC(C(C)C)CC2)CC1	REAL300004292661	0	59	0.0	-46.27	424.03	11.11	-35.16
CC(C)C1CCC([NH+]2CCN(C(=O)C3=CC(C(=O)[O-])=CC=N3)CC2)CC1	REAL300004292662	0	55	0.0	-74.29	394.45	10.40	-63.89
CC(C)C1CCC([NH+]2CCN(C(=O)C34CC(C(=O)[O-])(C3)C4)CC2)CC1	REAL300004292663	0	57	0.0	-74.66	398.02	10.99	-63.67
CC(C)C1CCC([NH+]2CCN(C(=O)C3(C(=O)[O-])CCC3)CC2)CC1	REAL300004292664	0	56	0.0	-52.38	377.41	10.20	-42.18
CC(C)C1CCC([NH+]2CCN(C(=O)C(C)(C)C(=O)[O-])CC2)CC1	REAL300004292665	0	55	0.0	-79.81	374.43	10.52	-69.29
CC(C)C1CCC([NH+]2CCN(C(=O)CC3CCC(C(=O)[O-])CC3)CC2)CC1	REAL300004292666	0	65	0.0	-70.28	439.85	12.59	-57.69
CC(C)C1CCC([NH+]2CCN(C(=O)C34CCC(C(=O)[O-])(CC3)C4)CC2)CC1	REAL300004292667	0	63	0.0	-85.03	423.11	12.18	-72.85
CC(C)C1CCC([NH+]2CCN(C(=O)C34CCC(C(=O)[O-])(CC3)CC4)CC2)CC1	REAL300004292668	0	66	0.0	-78.86	437.93	12.20	-66.66
CC(C)C1CCC([NH+]2CCN(C(=O)CC(C)(C)CC(=O)[O-])CC2)CC1	REAL300004292669	0	61	0.0	-74.82	412.55	11.34	-63.48
CC(C)C1CCC([NH+]2CCN(C(=O)CCCC(=O)[O-])CC2)CC1	REAL300004292670	0	55	0.0	-78.10	390.20	10.52	-67.58
CC(C)C1CCC([NH+]2CCN(C(=O)CC(C)CC(=O)[O-])CC2)CC1	REAL300004292671	0	58	0.0	-77.65	399.34	10.72	-66.93
CC(C)C1CCC([NH+]2CCN(C(=O)C3=CC=NC4=C(C(=O)[O-])C=NN43)CC2)CC1	REAL300004292672	0	58	0.0	-88.02	431.48	10.58	-77.44
CC(C)C1CCC([NH+]2CCN(C(=O)C3=NOC(C(=O)[O-])=C3)CC2)CC1	REAL300004292673	0	52	0.0	-62.90	381.09	9.72	-53.18
CC(C)C1CCC([NH+]2CCN(C(=O)C3(C(=O)[O-])CCCC3)CC2)CC1	REAL300004292674	0	59	0.0	-56.00	398.66	10.93	-45.07
CC1=C(C(=O)N2CC[NH+](C3CCC(C(C)C)CC3)CC2)C=C(C(=O)[O-])O1	REAL300004292675	0	56	0.0	-66.70	406.87	10.80	-55.90
CC1=C(C(=O)[O-])OC(C(=O)N2CC[NH+](C3CCC(C(C)C)CC3)CC2)=C1	REAL300004292676	0	56	0.0	-59.72	404.88	10.90	-48.82
CC(C)C1CCC([NH+]2CCN(C(=O)CN3C=C(C(=O)[O-])C=N3)CC2)CC1	REAL300004292677	0	56	0.0	-86.24	410.10	10.01	-76.23
CC(C)C1CCC([NH+]2CCN(C(=O)C3=CC=C(C=CC(=O)[O-])O3)CC2)CC1	REAL300004292678	0	57	0.0	-64.34	420.11	11.54	-52.80
CC(C)C1CCC([NH+]2CCN(C(=O)C3(C(=O)[O-])CC4(CCC4)C3)CC2)CC1	REAL300004292679	0	63	0.0	-50.99	428.62	12.16	-38.83
CC(C)C1CCC([NH+]2CCN(C(=O)C3=CC=C(OCC(=O)[O-])C=C3)CC2)CC1	REAL300004292680	0	60	0.0	-75.65	432.35	11.79	-63.86
CC(C)C1CCC([NH+]2CCN(C(=O)CCSCC(=O)[O-])CC2)CC1	REAL300004292681	0	56	0.0	-72.84	413.23	11.11	-61.73
CC(C)C1CCC([NH+]2CCN(C(=O)C3=CC=C(C(=O)[O-])C=N3)CC2)CC1	REAL300004292682	0	55	0.0	-63.11	397.85	10.67	-52.44
CC(C)C1CCC([NH+]2CCN(C(=O)COCC(=O)[O-])CC2)CC1	REAL300004292683	0	53	0.0	-81.14	378.87	9.54	-71.60
CC(C)C1CCC([NH+]2CCN(C(=O)C3=CC(C(=O)[O-])=NN3C)CC2)CC1	REAL300004292684	0	56	0.0	-71.13	402.03	9.26	-61.87
CC(C)C1CCC([NH+]2CCN(C(=O)[C@H]3C[C@@H](C)[C@H](C(=O)[O-])O3)CC2)CC1	REAL300004292685	0	60	0.0	-81.69	421.67	11.26	-70.43
CC(C)C1CCC([NH+]2CCN(C(=O)C(C)(C)CCC(=O)[O-])CC2)CC1	REAL300004292686	0	61	0.0	-82.99	409.07	10.61	-72.38
CC(C)C1CCC([NH+]2CCN(C(=O)C3=CC=C(CC(=O)[O-])C=C3)CC2)CC1	REAL300004292687	0	59	0.0	-74.27	423.51	12.28	-61.99
CC(C)C1CCC([NH+]2CCN(C(=O)C3=CC=C(C=CC(=O)[O-])C=C3)CC2)CC1	REAL300004292688	0	60	0.0	-81.03	431.39	12.57	-68.46
CC(C)C1CCC([NH+]2CCN(C(=O)C=CC3=CC(C(=O)[O-])=CO3)CC2)CC1	REAL300004292689	0	57	0.0	-77.68	417.88	11.08	-66.60
CC(C)C1CCC([NH+]2CCN(C(=O)C3=CC=CC=C3CCC(=O)[O-])CC2)CC1	REAL300004292690	0	62	0.0	-73.28	442.29	13.03	-60.25
CC(C)C1CCC([NH+]2CCN(C(=O)COCC3=C(C(=O)[O-])N=CO3)CC2)CC1	REAL300004292691	0	59	0.0	-85.14	432.69	7.43	-77.71
CC(C)C1CCC([NH+]2CCN(C(=O)C=CC3=CC=C(C(=O)[O-])O3)CC2)CC1	REAL300004292692	0	57	0.0	-69.99	419.41	11.41	-58.58
CC(C)C1CCC([NH+]2CCN(C(=O)[C@H]3CC[C@@H](C(=O)[O-])C3)CC2)CC1	REAL300004292693	0	59	0.0	-83.65	408.34	11.29	-72.36
CC1=CC=C(C(=O)N2CC[NH+](C3CCC(C(C)C)CC3)CC2)C=C1C(=O)[O-]	REAL300004292694	0	59	0.0	-84.12	417.14	12.01	-72.11
CC(C)C1CCC([NH+]2CCN(C(=O)C3=CN=CC(C(=O)[O-])=C3)CC2)CC1	REAL300004292695	0	55	0.0	-77.30	396.33	9.61	-67.69
CC1=NC=C(C(=O)[O-])C=C1C(=O)N1CC[NH+](C2CCC(C(C)C)CC2)CC1	REAL300004292696	0	58	0.0	-63.62	416.42	10.37	-53.25
CC(C)C1CCC([NH+]2CCN(C(=O)CN3C=CC(C(=O)[O-])=N3)CC2)CC1	REAL300004292697	0	56	0.0	-98.56	409.48	10.05	-88.51
CC(C)C1CCC([NH+]2CCN(C(=O)CCCN3C=CC(C(=O)[O-])=N3)CC2)CC1	REAL300004292698	0	62	0.0	-98.15	449.61	11.20	-86.95
CC(C)C1CCC([NH+]2CCN(C(=O)[C@H]3CC[C@H]3C(=O)[O-])CC2)CC1	REAL300004292699	0	56	0.0	-59.03	390.61	10.69	-48.34
CC(C)C1CCC([NH+]2CCN(C(=O)[C@H]3CC[C@@H](CCC(=O)[O-])O3)CC2)CC1	REAL300004292700	0	63	0.0	-84.66	437.11	11.89	-72.77
CC(C)C1CCC([NH+]2CCN(C(=O)CC[C@@H]3C[C@H](C(=O)[O-])CO3)CC2)CC1	REAL300004292701	0	63	0.0	-72.93	439.08	10.94	-61.99
CC(C)C1CCC([NH+]2CCN(C(=O)[C@H]3CC[C@H]3C(=O)[O-])CC2)CC1	REAL300004292702	0	56	0.0	-59.03	390.61	10.69	-48.34
CC(C)C1CCC([NH+]2CCN(C(=O)[C@H]3C[C@H]3C(=O)[O-])CC2)CC1	REAL300004292703	0	53	0.0	-79.60	369.78	11.03	-68.57
CC1=C(C(=O)N2CC[NH+](C3CCC(C(C)C)CC3)CC2)OC(C(=O)[O-])=C1	REAL300004292704	0	56	0.0	-61.51	401.55	10.73	-50.78
CC(C)C1CCC([NH+]2CCN(C(=O)[C@@H]3C4C=CC(CC4)[C@@H]3C(=O)[O-])CC2)CC1	REAL300004292705	0	64	0.0	-59.21	419.88	13.20	-46.01
CCC(C(=O)[O-])C(=O)N1CC[NH+](C2CCC(C(C)C)CC2)CC1	REAL300004292706	0	55	0.0	-48.90	383.65	10.15	-38.75
CC(C)C(C(=O)[O-])C(=O)N1CC[NH+](C2CCC(C(C)C)CC2)CC1	REAL300004292707	0	58	0.0	-45.42	391.98	10.61	-34.81
CC(C)C1CCC([NH+]2CCN(C(=O)[C@H]3CCCC[C@H]3C(=O)[O-])CC2)CC1	REAL300004292708	0	62	0.0	-67.60	415.45	12.33	-55.27
CC(C)C1CCC(N2CCN(C(=O)C[N@@H+]3CCCC(C(=O)[O-])C3)CC2)CC1	REAL300004292709	1	64	0.0	-45.86	440.38	10.92	-34.94
CC(C)C1CCC(N2CCN(C(=O)C[N@H+]3CCCC(C(=O)[O-])C3)CC2)CC1	REAL300004292709	1	64	0.0	-42.79	435.27	9.49	-33.30
CC(C)C1CCC([NH+]2CCN(C(=O)[C@@H]3C[C@H]3C(=O)[O-])CC2)CC1	REAL300004292710	0	53	0.0	-71.22	379.24	10.40	-60.82
CC(C)C1CCC([NH+]2CCN(C(=O)C3(C(=O)[O-])CC3C3=CC=CC=C3)CC2)CC1	REAL300004292711	0	63	0.0	-61.18	441.64	13.08	-48.10
CC(C)C1CCC([NH+]2CCN(C(=O)C3CC4(CC4C(=O)[O-])C3)CC2)CC1	REAL300004292712	0	60	0.0	-84.15	424.76	12.20	-71.95
CC(C)C1CCC([NH+]2CCN(C(=O)[C@H]3C[C@@H](C(=O)[O-])C3)CC2)CC1	REAL300004292713	0	56	0.0	-76.47	394.37	10.85	-65.62
CC(C)C1CCC([NH+]2CCN(C(=O)[C@H]3C[C@]3(C(=O)[O-])C(C)C)CC2)CC1	REAL300004292714	0	62	0.0	-80.90	425.80	13.28	-67.62
CC1=CC=C(C(=O)[O-])C=C1C(=O)N1CC[NH+](C2CCC(C(C)C)CC2)CC1	REAL300004292715	0	59	0.0	-66.14	422.32	12.25	-53.89
CC(C)C1CCC([NH+]2CCN(C(=O)C3CC(C)(C(=O)[O-])C3)CC2)CC1	REAL300004292716	0	59	0.0	-81.80	414.43	11.31	-70.49
CC(C)C1CCC([NH+]2CCN(C(=O)C3=C(C(=O)[O-])SC=C3)CC2)CC1	REAL300004292717	0	53	0.0	-74.45	391.62	11.51	-62.94
CC(C)C1CCC([NH+]2CCN(C(=O)C3=CC(C(=O)[O-])=NN3)CC2)CC1	REAL300004292718	0	53	0.0	-80.82	383.95	8.35	-72.47
CC1=C(C(=O)[O-])C=NC=C1C(=O)N1CC[NH+](C2CCC(C(C)C)CC2)CC1	REAL300004292719	0	58	0.0	-73.34	407.90	9.96	-63.38
CCCC(C(=O)[O-])C(=O)N1CC[NH+](C2CCC(C(C)C)CC2)CC1	REAL300004292720	0	58	0.0	-49.01	405.15	10.93	-38.08
CC1=CC(C(=O)[O-])=CC=C1C(=O)N1CC[NH+](C2CCC(C(C)C)CC2)CC1	REAL300004292721	0	59	0.0	-74.38	421.16	12.19	-62.19
CC(C)C1CCC([NH+]2CCN(C(=O)C3=CC=C(C(=O)[O-])C=C3Cl)CC2)CC1	REAL300004292722	0	56	0.0	-72.17	419.69	12.10	-60.07
CC(C)C1CCC([NH+]2CCN(C(=O)C3CC4(CC(C(=O)[O-])C4)C3)CC2)CC1	REAL300004292723	0	63	0.0	-79.94	436.18	12.45	-67.49
COC1=CC(C(=O)[O-])=NC(C(=O)N2CC[NH+](C3CCC(C(C)C)CC3)CC2)=C1	REAL300004292724	0	59	0.0	-51.97	424.72	9.67	-42.30
CC(C)C1CCC([NH+]2CCN(C(=O)C3=CC=C(C(=O)[O-])N3C)CC2)CC1	REAL300004292725	0	57	0.0	-75.64	402.38	10.78	-64.86
CC(C)C1CCC([NH+]2CCN(C(=O)C3(C(=O)[O-])CC=CC3)CC2)CC1	REAL300004292726	0	57	0.0	-55.74	384.79	10.62	-45.12
CC(C)C1CCC([NH+]2CCN(C(=O)C3=CC=C(CCC(=O)[O-])C=C3)CC2)CC1	REAL300004292727	0	62	0.0	-75.57	444.91	13.09	-62.48
CC1=NNC(C(=O)N2CC[NH+](C3CCC(C(C)C)CC3)CC2)=C1C(=O)[O-]	REAL300004292728	0	56	0.0	-59.02	405.64	8.58	-50.44
CC1=C(C(=O)[O-])C(C(=O)N2CC[NH+](C3CCC(C(C)C)CC3)CC2)=NN1	REAL300004292728	1	56	0.0	-77.74	394.98	9.83	-67.91
CC(C)C1CCC([NH+]2CCN(C(=O)CC3(CC(=O)[O-])CC3)CC2)CC1	REAL300004292729	0	59	0.0	-64.05	409.94	11.33	-52.72
CC(C)C1CCC([NH+]2CCN(C(=O)C3CC4(C3)C(C(=O)[O-])C4(F)F)CC2)CC1	REAL300004292730	0	60	0.0	-68.24	432.17	12.05	-56.19
CC(C)C1CCC([NH+]2CCN(C(=O)C3=CSC(C(=O)[O-])=N3)CC2)CC1	REAL300004292731	0	52	0.0	-53.20	390.18	9.55	-43.65
COC(C(=O)[O-])C(=O)N1CC[NH+](C2CCC(C(C)C)CC2)CC1	REAL300004292732	0	53	0.0	-57.04	373.54	9.22	-47.82
CC(C)C1CCC([NH+]2CCN(C(=O)[C@@]3(C)C[C@H]3C(=O)[O-])CC2)CC1	REAL300004292733	0	56	0.0	-81.40	395.72	10.73	-70.67
CC1=C(C(=O)N2CC[NH+](C3CCC(C(C)C)CC3)CC2)C=C(C(=O)[O-])S1	REAL300004292734	0	56	0.0	-64.38	413.53	11.43	-52.95
CC1=C(C(=O)[O-])C=CC(F)=C1C(=O)N1CC[NH+](C2CCC(C(C)C)CC2)CC1	REAL300004292735	0	59	0.0	-63.66	427.73	12.20	-51.46
CC(C)C1CCC([NH+]2CCN(C(=O)CCC3=CC=CN=C3C(=O)[O-])CC2)CC1	REAL300004292736	0	61	0.0	-76.32	436.96	11.37	-64.95
CC(C)C1CCC([NH+]2CCN(C(=O)C34CC(C(=O)[O-])(C3)CO4)CC2)CC1	REAL300004292737	0	58	0.0	-69.37	404.16	9.47	-59.90
CC(C)C1CCC([NH+]2CCN(C(=O)C(C)C(=O)[O-])CC2)CC1	REAL300004292738	0	52	0.0	-73.79	364.98	10.37	-63.42
CC(C)C1CCC([NH+]2CCN(C(=O)/C=C/C3=CC=C(C(=O)[O-])C=C3)CC2)CC1	REAL300004292739	0	60	0.0	-81.69	433.34	12.81	-68.88
CC(C)C1CCC([NH+]2CCN(C(=O)C3(C(=O)[O-])CC3C)CC2)CC1	REAL300004292740	0	56	0.0	-54.59	393.02	10.67	-43.92
CC(C)C1CCC([NH+]2CCN(C(=O)C3(C(=O)[O-])CC4(CCC4)C3)CC2)CC1	REAL300004292741	0	63	0.0	-50.99	428.62	12.16	-38.83
CC(C)C1CCC([NH+]2CCN(C(=O)C3=C(C(=O)[O-])C=NN3C)CC2)CC1	REAL300004292742	0	56	0.0	-75.05	409.97	9.24	-65.81
CC(C)C1CCC([NH+]2CCN(C(=O)C3=CC4=C(N3)C(C(=O)[O-])=CO4)CC2)CC1	REAL300004292743	0	57	0.0	-65.82	416.64	10.26	-55.56
CC1=C(C(=O)[O-])C=CC=C1C(=O)N1CC[NH+](C2CCC(C(C)C)CC2)CC1	REAL300004292744	0	59	0.0	-79.30	413.58	11.79	-67.51
CC(C)C1CCC([NH+]2CCN(C(=O)C=CC3=CC=C(C(=O)[O-])N=C3)CC2)CC1	REAL300004292745	0	59	0.0	-81.42	432.65	11.30	-70.12
C=C1CCC1(C(=O)[O-])C(=O)N1CC[NH+](C2CCC(C(C)C)CC2)CC1	REAL300004292746	0	57	0.0	-58.59	398.28	10.83	-47.76
CC(C)C1CCC([NH+]2CCN(C(=O)C3=CC(C(=O)[O-])=CS3)CC2)CC1	REAL300004292747	0	53	0.0	-79.43	394.51	10.58	-68.85
CC(C)C1CCC([NH+]2CCN(C(=O)[C@@H]3[C@H]4CC[C@H](O4)[C@@H]3C(=O)[O-])CC2)CC1	REAL300004292748	0	61	0.0	-67.38	422.54	10.16	-57.22
CC(C)C1CCC([NH+]2CCN(C(=O)[C@@]3(C(C)C)C[C@H]3C(=O)[O-])CC2)CC1	REAL300004292749	0	62	0.0	-50.84	420.30	11.72	-39.12
CC1=CC(C(=O)[O-])=CC=C1CC(=O)N1CC[NH+](C2CCC(C(C)C)CC2)CC1	REAL300004292750	0	62	0.0	-91.33	444.80	13.08	-78.25
CC(C)C1CCC([NH+]2CCN(C(=O)CC3=CC(C(=O)[O-])=CS3)CC2)CC1	REAL300004292751	0	56	0.0	-84.33	419.60	11.73	-72.60
CC(C)C1CCC([NH+]2CCN(C(=O)CC3=CC=C(C(=O)[O-])C(F)=C3)CC2)CC1	REAL300004292752	0	59	0.0	-92.91	432.63	12.64	-80.27
CC(C)C1CCC([NH+]2CCN(C(=O)[C@H]3[C@@H](C(=O)[O-])C3(C)C)CC2)CC1	REAL300004292753	0	59	0.0	-69.91	409.23	11.40	-58.51
CC(C)C1CCC([NH+]2CCN(C(=O)C34CCC(C(=O)[O-])(CC3)CC4)CC2)CC1	REAL300004292754	0	66	0.0	-78.86	437.93	12.20	-66.66
COCC[NH+]1C2CCC1CC(N(C)C(=O)C1=CC=C(C(=O)[O-])C=C1)C2	REAL300004292755	0	51	0.0	-66.15	349.93	7.83	-58.32
COCC[NH+]1C2CCC1CC(N(C)C(=O)C1=CC=CC(OCC(=O)[O-])=C1)C2	REAL300004292756	0	55	0.0	-66.05	383.39	8.14	-57.91
COCC[NH+]1C2CCC1CC(N(C)C(=O)C1=CC=CC(C(=O)[O-])=C1)C2	REAL300004292757	0	51	0.0	-77.37	347.11	7.73	-69.64
COCC[NH+]1C2CCC1CC(N(C)C(=O)C1=CC=C(C(=O)[O-])S1)C2	REAL300004292758	0	48	0.0	-70.31	365.09	7.55	-62.76
COCC[NH+]1C2CCC1CC(N(C)C(=O)C1=CC=CC(C(=O)[O-])=N1)C2	REAL300004292759	0	50	0.0	-61.96	371.01	7.73	-54.23
COCC[NH+]1C2CCC1CC(N(C)C(=O)CCC1=CC=C(C(=O)[O-])C=C1)C2	REAL300004292760	0	57	0.0	-70.75	398.33	9.67	-61.08
COCC[NH+]1C2CCC1CC(N(C)C(=O)C1=CC=NC(C(=O)[O-])=C1)C2	REAL300004292761	0	50	0.0	-63.80	344.86	6.03	-57.77
COCC[NH+]1C2CCC1CC(N(C)C(=O)C=CC1=CC=C(C(=O)[O-])C=C1)C2	REAL300004292762	0	55	0.0	-70.06	386.05	9.36	-60.70
COCC[NH+]1C2CCC1CC(N(C)C(=O)C1=CC(C(=O)[O-])=CC([N+](=O)[O-])=C1)C2	REAL300004292763	0	53	0.0	-59.82	381.20	8.55	-51.27
COCC[NH+]1C2CCC1CC(N(C)C(=O)C1=CC(C(=O)[O-])=CC([N+](=O)[O-])=C1)C2	REAL300004292764	0	53	0.0	-59.82	381.20	8.55	-51.27
COCC[NH+]1C2CCC1CC(N(C)C(=O)C1=CC=C(C(=O)[O-])O1)C2	REAL300004292765	0	48	0.0	-63.30	359.31	7.35	-55.95
COCC[NH+]1C2CCC1CC(N(C)C(=O)CCC1=CC=CC=C1C(=O)[O-])C2	REAL300004292766	0	57	0.0	-69.99	412.74	10.06	-59.93
COCC[NH+]1C2CCC1CC(N(C)C(=O)CC1=CC=CC(C(=O)[O-])=C1)C2	REAL300004292767	0	54	0.0	-80.03	400.28	9.54	-70.49
COCC[NH+]1C2CCC1CC(N(C)C(=O)C1(C(=O)[O-])CC1)C2	REAL300004292768	0	48	0.0	-59.43	344.82	7.03	-52.40
COCC[NH+]1C2CCC1CC(N(C)C(=O)C1(C(=O)[O-])CC1)C2	REAL300004292769	0	48	0.0	-59.43	344.82	7.03	-52.40
COCC[NH+]1C2CCC1CC(N(C)C(=O)C1CCCC(C(=O)[O-])C1)C2	REAL300004292770	0	57	0.0	-68.59	372.84	8.35	-60.24
COCC[NH+]1C2CCC1CC(N(C)C(=O)C1=CC=C(C(=O)[O-])N=C1)C2	REAL300004292771	0	50	0.0	-67.79	345.53	5.94	-61.85
COCC[NH+]1C2CCC1CC(N(C)C(=O)C1=CC=C(C(=O)[O-])C=N1)C2	REAL300004292772	0	50	0.0	-64.51	370.17	7.76	-56.75
COCC[NH+]1C2CCC1CC(N(C)C(=O)CC(C)(C)CC(=O)[O-])C2	REAL300004292773	0	56	0.0	-65.30	360.59	7.69	-57.61
COCC[NH+]1C2CCC1CC(N(C)C(=O)C1=CC=C(C(=O)[O-])C=C1F)C2	REAL300004292774	0	51	0.0	-73.06	377.05	8.55	-64.51
COCC[NH+]1C2CCC1CC(N(C)C(=O)C1=CN=C(C(=O)[O-])C=N1)C2	REAL300004292775	0	49	0.0	-61.07	342.46	5.24	-55.83
COCC[NH+]1C2CCC1CC(N(C)C(=O)[C@H]1CC[C@H](C(=O)[O-])CC1)C2	REAL300004292776	0	57	0.0	-71.51	395.58	8.78	-62.73
COCC[NH+]1C2CCC1CC(N(C)C(=O)C1CCC(C(=O)[O-])CC1)C2	REAL300004292777	0	57	0.0	-65.80	373.31	8.10	-57.70
COCC[NH+]1C2CCC1CC(N(C)C(=O)CC1=CC=C(C(=O)[O-])C=C1)C2	REAL300004292778	0	54	0.0	-76.15	376.93	8.86	-67.29
COCC[NH+]1C2CCC1CC(N(C)C(=O)CN1C=C(C(=O)[O-])N=N1)C2	REAL300004292779	0	50	0.0	-76.08	354.08	4.81	-71.27
COCC[NH+]1C2CCC1CC(N(C)C(=O)C1=CC=C(C(=O)[O-])C(C)=N1)C2	REAL300004292780	0	53	0.0	-64.81	386.63	8.24	-56.57
COCC[NH+]1C2CCC1CC(N(C)C(=O)C1=CC=C(C(=O)[O-])C=C1)C2	REAL300004292781	0	51	0.0	-66.15	349.93	7.83	-58.32
COCC[NH+]1C2CCC1CC(N(C)C(=O)[C@H]1CC[C@@H](C(=O)[O-])C1)C2	REAL300004292782	0	54	0.0	-66.75	351.66	7.53	-59.22
COCC[NH+]1C2CCC1CC(N(C)C(=O)C1=CC=CC(CC(=O)[O-])=C1)C2	REAL300004292783	0	54	0.0	-73.98	394.45	9.26	-64.72
COCC[NH+]1C2CCC1CC(N(C)C(=O)C1=C(CC(=O)[O-])OC=C1)C2	REAL300004292784	0	51	0.0	-67.86	351.40	6.75	-61.11
COCC[NH+]1C2CCC1CC(N(C)C(=O)C1=C(CC(=O)[O-])OC=C1C)C2	REAL300004292785	0	54	0.0	-60.70	368.98	7.27	-53.43
COCC[NH+]1C2CCC1CC(N(C)C(=O)C1=CC(C(=O)[O-])=CC=N1)C2	REAL300004292786	0	50	0.0	-72.10	370.36	7.77	-64.33
COCC[NH+]1C2CCC1CC(N(C)C(=O)C13CC(C(=O)[O-])(C1)C3)C2	REAL300004292787	0	52	0.0	-71.20	374.04	8.23	-62.97
COCC[NH+]1C2CCC1CC(N(C)C(=O)C1(C(=O)[O-])CCC1)C2	REAL300004292788	0	51	0.0	-57.49	355.11	7.44	-50.05
COCC[NH+]1C2CCC1CC(N(C)C(=O)C(C)(C)C(=O)[O-])C2	REAL300004292789	0	50	0.0	-62.00	321.82	6.91	-55.09
COCC[NH+]1C2CCC1CC(N(C)C(=O)CC1CCC(C(=O)[O-])CC1)C2	REAL300004292790	0	60	0.0	-69.63	396.74	9.18	-60.45
COCC[NH+]1C2CCC1CC(N(C)C(=O)C13CCC(C(=O)[O-])(CC1)C3)C2	REAL300004292791	0	58	0.0	-74.19	373.94	8.12	-66.07
COCC[NH+]1C2CCC1CC(N(C)C(=O)C13CCC(C(=O)[O-])(CC1)CC3)C2	REAL300004292792	0	61	0.0	-68.61	384.42	8.66	-59.95
COCC[NH+]1C2CCC1CC(N(C)C(=O)CC(C)(C)CC(=O)[O-])C2	REAL300004292793	0	56	0.0	-65.30	360.59	7.69	-57.61
COCC[NH+]1C2CCC1CC(N(C)C(=O)CCCC(=O)[O-])C2	REAL300004292794	0	50	0.0	-67.79	339.07	6.91	-60.88
COCC[NH+]1C2CCC1CC(N(C)C(=O)CC(C)CC(=O)[O-])C2	REAL300004292795	0	53	0.0	-66.22	351.67	7.36	-58.86
COCC[NH+]1C2CCC1CC(N(C)C(=O)C1=CC=NC3=C(C(=O)[O-])C=NN31)C2	REAL300004292796	0	53	0.0	-78.17	395.44	8.02	-70.15
COCC[NH+]1C2CCC1CC(N(C)C(=O)C1=C(CC(=O)[O-])C3=CC=CC=C3N1)C2	REAL300004292797	0	58	0.0	-74.04	401.53	9.05	-64.99
COCC[NH+]1C2CCC1CC(N(C)C(=O)C1=NOC(C(=O)[O-])=C1)C2	REAL300004292798	0	47	0.0	-63.68	354.35	6.72	-56.96
COCC[NH+]1C2CCC1CC(N(C)C(=O)C1(C(=O)[O-])CCCC1)C2	REAL300004292799	0	54	0.0	-56.72	362.25	7.57	-49.15
COCC[NH+]1C2CCC1CC(N(C)C(=O)C1=C(C)OC(C(=O)[O-])=C1)C2	REAL300004292800	0	51	0.0	-67.60	373.27	7.71	-59.89
COCC[NH+]1C2CCC1CC(N(C)C(=O)C1=CC(C)=C(C(=O)[O-])O1)C2	REAL300004292801	0	51	0.0	-63.69	377.85	7.89	-55.80
COCC[NH+]1C2CCC1CC(N(C)C(=O)CN1C=C(C(=O)[O-])C=N1)C2	REAL300004292802	0	51	0.0	-80.20	382.07	6.92	-73.28
COCC[NH+]1C2CCC1CC(N(C)C(=O)C1=CC=C(C=CC(=O)[O-])O1)C2	REAL300004292803	0	52	0.0	-65.93	392.43	8.56	-57.37
COCC[NH+]1C2CCC1CC(N(C)C(=O)C1(C(=O)[O-])CC3(CCC3)C1)C2	REAL300004292804	0	58	0.0	-60.79	375.93	8.29	-52.50
COCC[NH+]1C2CCC1CC(N(C)C(=O)C1=CC=C(OCC(=O)[O-])C=C1)C2	REAL300004292805	0	55	0.0	-65.59	380.93	8.12	-57.47
COCC[NH+]1C2CCC1CC(N(C)C(=O)CCSCC(=O)[O-])C2	REAL300004292806	0	51	0.0	-64.08	362.10	7.49	-56.59
COCC[NH+]1C2CCC1CC(N(C)C(=O)C1=CC=C(C(=O)[O-])C=N1)C2	REAL300004292807	0	50	0.0	-64.51	370.17	7.76	-56.75
COCC[NH+]1C2CCC1CC(N(C)C(=O)COCC(=O)[O-])C2	REAL300004292808	0	48	0.0	-70.30	331.19	6.07	-64.23
COCC[NH+]1C2CCC1CC(N(C)C(=O)C1=CC(C(=O)[O-])=NN1C)C2	REAL300004292809	0	51	0.0	-66.97	349.35	5.60	-61.37
COCC[NH+]1C2CCC1CC(N(C)C(=O)[C@H]1C[C@@H](C)[C@H](C(=O)[O-])O1)C2	REAL300004292810	0	55	0.0	-70.65	363.44	7.27	-63.38
COCC[NH+]1C2CCC1CC(N(C)C(=O)C(C)(C)CCC(=O)[O-])C2	REAL300004292811	0	56	0.0	-65.00	361.01	7.57	-57.43
COCC[NH+]1C2CCC1CC(N(C)C(=O)C1=CC=C(CC(=O)[O-])C=C1)C2	REAL300004292812	0	54	0.0	-65.24	372.10	8.61	-56.63
COCC[NH+]1C2CCC1CC(N(C)C(=O)C1=CC=C(C=CC(=O)[O-])C=C1)C2	REAL300004292813	0	55	0.0	-68.48	382.01	9.13	-59.35
COCC[NH+]1C2CCC1CC(N(C)C(=O)C=CC1=CC(C(=O)[O-])=CO1)C2	REAL300004292814	0	52	0.0	-66.00	370.52	7.62	-58.38
COCC[NH+]1C2CCC1CC(N(C)C(=O)C1=CC=CC=C1CCC(=O)[O-])C2	REAL300004292815	0	57	0.0	-70.59	387.08	9.12	-61.47
COCC[NH+]1C2CCC1CC(N(C)C(=O)COCC1=C(C(=O)[O-])N=CO1)C2	REAL300004292816	0	54	0.0	-75.92	385.03	3.81	-72.11
COCC[NH+]1C2CCC1CC(N(C)C(=O)C=CC1=CC=C(C(=O)[O-])O1)C2	REAL300004292817	0	52	0.0	-62.68	372.11	7.96	-54.72
COCC[NH+]1C2CCC1CC(N(C)C(=O)[C@H]1CC[C@@H](C(=O)[O-])C1)C2	REAL300004292818	0	54	0.0	-66.75	351.66	7.53	-59.22
COCC[NH+]1C2CCC1CC(N(C)C(=O)C1=CC=C(C)C(C(=O)[O-])=C1)C2	REAL300004292819	0	54	0.0	-74.19	363.80	8.32	-65.87
COCC[NH+]1C2CCC1CC(N(C)C(=O)C1=CN=CC(C(=O)[O-])=C1)C2	REAL300004292820	0	50	0.0	-66.82	344.29	5.89	-60.93
COCC[NH+]1C2CCC1CC(N(C)C(=O)C1=CC(C(=O)[O-])=CN=C1C)C2	REAL300004292821	0	53	0.0	-64.64	387.52	7.30	-57.34
COCC[NH+]1C2CCC1CC(N(C)C(=O)CN1C=CC(C(=O)[O-])=N1)C2	REAL300004292822	0	51	0.0	-90.85	381.40	6.95	-83.90
COCC[NH+]1C2CCC1CC(N(C)C(=O)CCCN1C=CC(C(=O)[O-])=N1)C2	REAL300004292823	0	57	0.0	-80.54	401.95	7.72	-72.82
COCC[NH+]1C2CCC1CC(N(C)C(=O)[C@H]1CC[C@H]1C(=O)[O-])C2	REAL300004292824	0	51	0.0	-71.65	361.71	7.76	-63.89
COCC[NH+]1C2CCC1CC(N(C)C(=O)[C@H]1CC[C@@H](CCC(=O)[O-])O1)C2	REAL300004292825	0	58	0.0	-80.10	415.73	8.66	-71.44
COCC[NH+]1C2CCC1CC(N(C)C(=O)CC[C@@H]1C[C@H](C(=O)[O-])CO1)C2	REAL300004292826	0	58	0.0	-72.05	418.40	7.68	-64.37
COCC[NH+]1C2CCC1CC(N(C)C(=O)[C@H]1CC[C@H]1C(=O)[O-])C2	REAL300004292827	0	51	0.0	-71.65	361.71	7.76	-63.89
COCC[NH+]1C2CCC1CC(N(C)C(=O)[C@H]1C[C@H]1C(=O)[O-])C2	REAL300004292828	0	48	0.0	-59.79	326.15	6.72	-53.07
COCC[NH+]1C2CCC1CC(N(C)C(=O)C1=C(C)C=C(C(=O)[O-])O1)C2	REAL300004292829	0	51	0.0	-63.76	377.05	8.02	-55.74
COCC[NH+]1C2CCC1CC(N(C)C(=O)[C@@H]1C3C=CC(CC3)[C@@H]1C(=O)[O-])C2	REAL300004292830	0	59	0.0	-69.62	399.20	10.32	-59.30
CCC(C(=O)[O-])C(=O)N(C)C1CC2CCC(C1)[NH+]2CCOC	REAL300004292831	0	50	0.0	-39.82	320.52	6.21	-33.61
COCC[NH+]1C2CCC1CC(N(C)C(=O)C(C(=O)[O-])C(C)C)C2	REAL300004292832	0	53	0.0	-45.93	346.16	6.97	-38.96
COCC[NH+]1C2CCC1CC(N(C)C(=O)[C@H]1CCCC[C@H]1C(=O)[O-])C2	REAL300004292833	0	57	0.0	-61.77	342.30	8.24	-53.53
COCC[NH+]1C2CCC1CC(N(C)C(=O)[C@@H]1C[C@H]1C(=O)[O-])C2	REAL300004292835	0	48	0.0	-69.99	352.61	7.39	-62.60
COCC[NH+]1C2CCC1CC(N(C)C(=O)C1(C(=O)[O-])CC1C1=CC=CC=C1)C2	REAL300004292836	0	58	0.0	-59.55	389.36	9.45	-50.10
COCC[NH+]1C2CCC1CC(N(C)C(=O)C1=C(CC(=O)[O-])C3=CC=CC=C3N1)C2	REAL300004292837	0	58	0.0	-74.04	401.53	9.05	-64.99
COCC[NH+]1C2CCC1CC(N(C)C(=O)CN1C=C(C(=O)[O-])C3=CC=CC=C31)C2	REAL300004292838	0	58	0.0	-87.20	410.12	10.34	-76.86
COCC[NH+]1C2CCC1CC(N(C)C(=O)C1CC3(CC3C(=O)[O-])C1)C2	REAL300004292839	0	55	0.0	-65.98	376.78	8.58	-57.40
COCC[NH+]1C2CCC1CC(N(C)C(=O)[C@H]1C[C@@H](C(=O)[O-])C1)C2	REAL300004292840	0	51	0.0	-70.47	343.72	7.10	-63.37
COCC[NH+]1C2CCC1CC(N(C)C(=O)[C@H]1C[C@]1(C(=O)[O-])C(C)C)C2	REAL300004292841	0	57	0.0	-78.51	405.85	9.74	-68.77
COCC[NH+]1C2CCC1CC(N(C)C(=O)C1=CC(C(=O)[O-])=CC=C1C)C2	REAL300004292842	0	54	0.0	-57.46	367.03	8.27	-49.19
COCC[NH+]1C2CCC1CC(N(C)C(=O)C1CC(C)(C(=O)[O-])C1)C2	REAL300004292843	0	54	0.0	-61.95	353.53	7.40	-54.55
COCC[NH+]1C2CCC1CC(N(C)C(=O)C1=C(C(=O)[O-])SC=C1)C2	REAL300004292844	0	48	0.0	-71.59	337.06	7.47	-64.12
COCC[NH+]1C2CCC1CC(N(C)C(=O)C1=CC(C(=O)[O-])=NN1)C2	REAL300004292845	0	48	0.0	-78.68	355.01	5.39	-73.29
COCC[NH+]1C2CCC1CC(N(C)C(=O)C1=CN=CC(C(=O)[O-])=C1C)C2	REAL300004292846	0	53	0.0	-64.25	352.69	6.31	-57.94
CCCC(C(=O)[O-])C(=O)N(C)C1CC2CCC(C1)[NH+]2CCOC	REAL300004292847	0	53	0.0	-45.13	350.35	7.20	-37.93
COCC[NH+]1C2CCC1CC(N(C)C(=O)C1=CC=C(C(=O)[O-])C=C1C)C2	REAL300004292848	0	54	0.0	-68.46	364.87	8.34	-60.12
COCC[NH+]1C2CCC1CC(N(C)C(=O)C1=CC=C(C(=O)[O-])C=C1Cl)C2	REAL300004292849	0	51	0.0	-71.65	385.28	8.99	-62.66
COCC[NH+]1C2CCC1CC(N(C)C(=O)C1CC3(CC(C(=O)[O-])C3)C1)C2	REAL300004292850	0	58	0.0	-73.98	414.79	9.65	-64.33
COCC[NH+]1C2CCC1CC(N(C)C(=O)C1=CC(OC)=CC(C(=O)[O-])=N1)C2	REAL300004292851	0	54	0.0	-59.79	400.63	7.04	-52.75
COCC[NH+]1C2CCC1CC(N(C)C(=O)C1=CC=C(C(=O)[O-])N1C)C2	REAL300004292852	0	52	0.0	-74.52	373.09	7.74	-66.78
COCC[NH+]1C2CCC1CC(N(C)C(=O)C1(C(=O)[O-])CC=CC1)C2	REAL300004292853	0	52	0.0	-59.82	362.88	7.90	-51.92
COCC[NH+]1C2CCC1CC(N(C)C(=O)C1=CC=C(CCC(=O)[O-])C=C1)C2	REAL300004292854	0	57	0.0	-65.49	393.50	9.41	-56.08
COCC[NH+]1C2CCC1CC(N(C)C(=O)C1=C(C(=O)[O-])C(C)=NN1)C2	REAL300004292855	0	51	0.0	-68.31	342.65	6.05	-62.26
COCC[NH+]1C2CCC1CC(N(C)C(=O)C1=NNC(C)=C1C(=O)[O-])C2	REAL300004292855	1	51	0.0	-77.00	370.79	7.11	-69.89
COCC[NH+]1C2CCC1CC(N(C)C(=O)CC1(CC(=O)[O-])CC1)C2	REAL300004292856	0	54	0.0	-66.59	386.57	8.70	-57.89
COCC[NH+]1C2CCC1CC(N(C)C(=O)C1CC3(C1)C(C(=O)[O-])C3(F)F)C2	REAL300004292857	0	55	0.0	-69.05	378.27	8.53	-60.52
COCC[NH+]1C2CCC1CC(N(C)C(=O)C1=CSC(C(=O)[O-])=N1)C2	REAL300004292858	0	47	0.0	-59.47	362.49	6.61	-52.86
COCC[NH+]1C2CCC1CC(N(C)C(=O)C(OC)C(=O)[O-])C2	REAL300004292859	0	48	0.0	-42.16	318.08	5.18	-36.98
COCC[NH+]1C2CCC1CC(N(C)C(=O)[C@@]1(C)C[C@H]1C(=O)[O-])C2	REAL300004292860	0	51	0.0	-78.20	367.13	7.71	-70.49
COCC[NH+]1C2CCC1CC(N(C)C(=O)C1=C(C)SC(C(=O)[O-])=C1)C2	REAL300004292861	0	51	0.0	-60.60	357.39	7.55	-53.05
COCC[NH+]1C2CCC1CC(N(C)C(=O)C1=C(F)C=CC(C(=O)[O-])=C1C)C2	REAL300004292862	0	54	0.0	-60.65	369.63	8.30	-52.35
COCC[NH+]1C2CCC1CC(N(C)C(=O)CCC1=CC=CN=C1C(=O)[O-])C2	REAL300004292863	0	56	0.0	-56.15	382.09	7.57	-48.58
COCC[NH+]1C2CCC1CC(N(C)C(=O)C13CC(C(=O)[O-])(C1)CO3)C2	REAL300004292864	0	53	0.0	-67.46	382.83	6.80	-60.66
COCC[NH+]1C2CCC1CC(N(C)C(=O)/C=C/C1=CC=C(C(=O)[O-])C=C1)C2	REAL300004292865	0	55	0.0	-75.88	409.26	10.05	-65.83
COCC[NH+]1C2CCC1CC(N(C)C(=O)C1(C(=O)[O-])CC1C)C2	REAL300004292866	0	51	0.0	-45.87	335.63	6.90	-38.97
COCC[NH+]1C2CCC1CC(N(C)C(=O)C1(C(=O)[O-])CC3(CCC3)C1)C2	REAL300004292867	0	58	0.0	-60.79	375.93	8.29	-52.50
COCC[NH+]1C2CCC1CC(N(C)C(=O)C1=C(C(=O)[O-])C=NN1C)C2	REAL300004292868	0	51	0.0	-74.09	381.98	6.30	-67.79
COCC[NH+]1C2CCC1CC(N(C)C(=O)C1=CC3=C(N1)C(C(=O)[O-])=CS3)C2	REAL300004292869	0	52	0.0	-65.76	396.05	8.17	-57.59
COCC[NH+]1C2CCC1CC(N(C)C(=O)C1=CC3=C(C=C(C(=O)[O-])S3)N1)C2	REAL300004292870	0	52	0.0	-67.82	372.77	7.63	-60.19
COCC[NH+]1C2CCC1CC(N(C)C(=O)C1=CC3=C(N1)C(C(=O)[O-])=CO3)C2	REAL300004292871	0	52	0.0	-67.16	387.64	7.29	-59.87
COCC[NH+]1C2CCC1CC(N(C)C(=O)C1=CC=CC(C(=O)[O-])=C1C)C2	REAL300004292872	0	54	0.0	-76.50	387.33	9.00	-67.50
COCC[NH+]1C2CCC1CC(N(C)C(=O)C=CC1=CC=C(C(=O)[O-])N=C1)C2	REAL300004292873	0	54	0.0	-77.39	404.79	8.23	-69.16
C=C1CCC1(C(=O)[O-])C(=O)N(C)C1CC2CCC(C1)[NH+]2CCOC	REAL300004292874	0	52	0.0	-57.33	335.31	6.70	-50.63
COCC[NH+]1C2CCC1CC(N(C)C(=O)C1=CC(C(=O)[O-])=CS1)C2	REAL300004292875	0	48	0.0	-72.36	340.11	6.76	-65.60
COCC[NH+]1C2CCC1CC(N(C)C(=O)[C@@H]1[C@H]3CC[C@H](O3)[C@@H]1C(=O)[O-])C2	REAL300004292876	0	56	0.0	-69.77	393.50	7.31	-62.46
COCC[NH+]1C2CCC1CC(N(C)C(=O)C1=CC=CC3=C(C(=O)[O-])C=CC=C13)C2	REAL300004292877	0	57	0.0	-77.22	413.31	10.60	-66.62
COCC[NH+]1C2CCC1CC(N(C)C(=O)[C@@]1(C(C)C)C[C@H]1C(=O)[O-])C2	REAL300004292878	0	57	0.0	-76.36	396.29	9.10	-67.26
COCC[NH+]1C2CCC1CC(N(C)C(=O)CC1=CC=C(C(=O)[O-])C=C1C)C2	REAL300004292879	0	57	0.0	-83.33	416.69	9.98	-73.35
COCC[NH+]1C2CCC1CC(N(C)C(=O)CC1=CC(C(=O)[O-])=CS1)C2	REAL300004292880	0	51	0.0	-75.41	368.47	8.00	-67.41
COCC[NH+]1C2CCC1CC(N(C)C(=O)CC1=CC=C(C(=O)[O-])C(F)=C1)C2	REAL300004292881	0	54	0.0	-78.54	381.48	8.89	-69.65
COCC[NH+]1C2CCC1CC(N(C)C(=O)[C@H]1[C@@H](C(=O)[O-])C1(C)C)C2	REAL300004292882	0	54	0.0	-59.57	358.57	7.81	-51.76
COCC[NH+]1C2CCC1CC(N(C)C(=O)C13CCC(C(=O)[O-])(CC1)CC3)C2	REAL300004292883	0	61	0.0	-68.61	384.42	8.66	-59.95
CC(CCS(C)(=O)=O)NC(=O)C[N@@H+]1CCCC(C(=O)[O-])C1	REAL300004292948	0	45	0.0	-56.43	355.46	3.70	-52.73
CC(CCS(C)(=O)=O)NC(=O)C[N@H+]1CCCC(C(=O)[O-])C1	REAL300004292948	1	45	0.0	-56.40	355.54	3.75	-52.65
CC(C)C1=NC=C(CN(C)C(=O)C[N@@H+]2CCCC(C(=O)[O-])C2)C=N1	REAL300004293066	0	50	0.0	-51.00	387.23	8.67	-42.33
CC(C)C1=NC=C(CN(C)C(=O)C[N@H+]2CCCC(C(=O)[O-])C2)C=N1	REAL300004293066	1	50	0.0	-51.48	387.15	8.68	-42.80
O=C([O-])C1CCC[N@H+](CC(=O)N2CCC3(CC2)OCCC2=CC=CC=C23)C1	REAL300004293192	0	55	0.0	-45.41	390.56	9.89	-35.52
O=C([O-])C1CCC[N@@H+](CC(=O)N2CCC3(CC2)OCCC2=CC=CC=C23)C1	REAL300004293192	1	55	0.0	-48.69	397.99	10.36	-38.33
O=C([O-])C1CCC[N@H+](CC(=O)NCC2=CC=NC=C2OCC(F)(F)F)C1	REAL300004293318	0	46	0.0	-51.28	381.72	6.35	-44.93
O=C([O-])C1CCC[N@@H+](CC(=O)NCC2=CC=NC=C2OCC(F)(F)F)C1	REAL300004293318	1	46	0.0	-51.84	375.54	6.33	-45.51
O=C([O-])C1CCC[N@H+](CC(=O)NCC2=CC=NC=C2OCC2CCOC2)C1	REAL300004293442	0	54	0.0	-51.62	418.84	6.04	-45.58
O=C([O-])C1CCC[N@@H+](CC(=O)NCC2=CC=NC=C2OCC2CCOC2)C1	REAL300004293442	1	54	0.0	-50.84	412.42	6.05	-44.79
CC(C)(C)CCOC1=CN=CC=C1CNC(=O)C[N@@H+]1CCCC(C(=O)[O-])C1	REAL300004293564	0	58	0.0	-48.62	432.69	8.39	-40.23
CC(C)(C)CCOC1=CN=CC=C1CNC(=O)C[N@H+]1CCCC(C(=O)[O-])C1	REAL300004293564	1	58	0.0	-49.58	439.42	8.42	-41.16
O=C([O-])C1CCC[N@H+](CC(=O)N2CCCCCC2C2=NOC=N2)C1	REAL300004293675	0	48	0.0	-50.33	354.52	6.37	-43.96
O=C([O-])C1CCC[N@@H+](CC(=O)N2CCCCCC2C2=NOC=N2)C1	REAL300004293675	1	48	0.0	-50.72	348.40	6.36	-44.36
O=C([O-])C1CCC[N@H+](CC(=O)N2CCOCC3(CCCC3)C2)C1	REAL300004293781	0	51	0.0	-49.37	352.66	8.82	-40.55
O=C([O-])C1CCC[N@@H+](CC(=O)N2CCOCC3(CCCC3)C2)C1	REAL300004293781	1	51	0.0	-46.91	358.77	8.67	-38.24
CC1=CC=CC2=C1N(C1CC1)CCN2C(=O)C[N@@H+]1CCCC(C(=O)[O-])C1	REAL300004293959	0	53	0.0	-51.38	372.27	9.63	-41.75
CC1=CC=CC2=C1N(C1CC1)CCN2C(=O)C[N@H+]1CCCC(C(=O)[O-])C1	REAL300004293959	1	53	0.0	-45.51	376.35	9.97	-35.54
O=C([O-])C1CCC[N@H+](CC(=O)NCCCNC2=CC=CC(F)=C2)C1	REAL300004294077	0	48	0.0	-52.27	379.73	7.19	-45.08
O=C([O-])C1CCC[N@@H+](CC(=O)NCCCNC2=CC=CC(F)=C2)C1	REAL300004294077	1	48	0.0	-51.62	379.09	7.16	-44.46
CC(C)CC1(CO)CCCN1C(=O)C[N@@H+]1CCCC(C(=O)[O-])C1	REAL300004294290	0	53	0.0	-45.80	362.11	7.23	-38.57
CC(C)CC1(CO)CCCN1C(=O)C[N@H+]1CCCC(C(=O)[O-])C1	REAL300004294290	1	53	0.0	-45.56	372.28	7.31	-38.25
O=C([O-])C1CCC[N@H+](CC(=O)N[C@@H]2C[C@H]2C2=CC=CN=C2)C1	REAL300004294357	0	43	0.0	-52.61	333.03	7.06	-45.55
O=C([O-])C1CCC[N@@H+](CC(=O)N[C@@H]2C[C@H]2C2=CC=CN=C2)C1	REAL300004294357	1	43	0.0	-49.46	332.23	6.61	-42.85
CC1(C)CCN(C(=O)C[N@@H+]2CCCC(C(=O)[O-])C2)CCS1	REAL300004294428	0	47	0.0	-45.05	333.15	8.99	-36.06
CC1(C)CCN(C(=O)C[N@H+]2CCCC(C(=O)[O-])C2)CCS1	REAL300004294428	1	47	0.0	-47.57	332.23	9.39	-38.18
CSC1CN(C(=O)C2=CC=C(C(=O)[O-])C=C2)CC1[NH+]1CCCC1	REAL300004294461	0	45	0.0	-68.75	351.71	9.29	-59.46
CSC1CN(C(=O)C2=CC=CC(OCC(=O)[O-])=C2)CC1[NH+]1CCCC1	REAL300004294462	0	49	0.0	-81.92	382.43	9.51	-72.41
CSC1CN(C(=O)C2=CC=CC(C(=O)[O-])=C2)CC1[NH+]1CCCC1	REAL300004294463	0	45	0.0	-75.85	352.68	9.25	-66.60
CSC1CN(C(=O)C2=CC=C(C(=O)[O-])S2)CC1[NH+]1CCCC1	REAL300004294464	0	42	0.0	-65.77	344.23	8.44	-57.33
CSC1CN(C(=O)C2=CC=CC(C(=O)[O-])=N2)CC1[NH+]1CCCC1	REAL300004294465	0	44	0.0	-56.73	350.46	8.39	-48.34
CSC1CN(C(=O)C2=CC=CC=C2SC(C)C(=O)[O-])CC1[NH+]1CCCC1	REAL300004294466	0	52	0.0	-73.36	414.28	11.14	-62.22
CSC1CN(C(=O)CCC2=CC=C(C(=O)[O-])C=C2)CC1[NH+]1CCCC1	REAL300004294467	0	51	0.0	-77.43	408.78	11.38	-66.05
CSC1CN(C(=O)C2=CC=NC(C(=O)[O-])=C2)CC1[NH+]1CCCC1	REAL300004294468	0	44	0.0	-83.95	348.43	7.53	-76.42
CSC1CN(C(=O)C=CC2=CC=C(C(=O)[O-])C=C2)CC1[NH+]1CCCC1	REAL300004294469	0	49	0.0	-77.16	396.25	11.07	-66.09
CSC1CN(C(=O)C2=CC(C(=O)[O-])=CC([N+](=O)[O-])=C2)CC1[NH+]1CCCC1	REAL300004294470	0	47	0.0	-57.68	380.32	9.96	-47.72
CSC1CN(C(=O)C2=CC(C(=O)[O-])=CC([N+](=O)[O-])=C2)CC1[NH+]1CCCC1	REAL300004294471	0	47	0.0	-57.68	380.32	9.96	-47.72
CSC1CN(C(=O)C2=CC=C(C(=O)[O-])O2)CC1[NH+]1CCCC1	REAL300004294472	0	42	0.0	-58.90	338.51	8.07	-50.83
CSC1CN(C(=O)CCC2=CC=CC=C2C(=O)[O-])CC1[NH+]1CCCC1	REAL300004294473	0	51	0.0	-67.48	399.90	11.12	-56.36
CSC1CN(C(=O)C2=CC(C)=C(OCC(=O)[O-])C(C)=C2)CC1[NH+]1CCCC1	REAL300004294474	0	55	0.0	-71.04	424.97	11.05	-59.99
CSC1CN(C(=O)CC2=CC=CC(C(=O)[O-])=C2)CC1[NH+]1CCCC1	REAL300004294475	0	48	0.0	-81.49	387.38	10.56	-70.93
CSC1CN(C(=O)C2CCCC(C(=O)[O-])C2)CC1[NH+]1CCCC1	REAL300004294476	0	51	0.0	-74.54	376.27	9.64	-64.90
CSC1CN(C(=O)C2=CC=C(C(=O)[O-])N=C2)CC1[NH+]1CCCC1	REAL300004294477	0	44	0.0	-72.24	347.95	7.52	-64.72
CSC1CN(C(=O)C2=CC=C(C(=O)[O-])C=N2)CC1[NH+]1CCCC1	REAL300004294478	0	44	0.0	-60.00	349.75	8.40	-51.60
CSC1CN(C(=O)CC(C)(C)CC(=O)[O-])CC1[NH+]1CCCC1	REAL300004294479	0	50	0.0	-71.27	371.87	9.32	-61.95
CSC1CN(C(=O)C2=CC=C(C(=O)[O-])C=C2F)CC1[NH+]1CCCC1	REAL300004294480	0	45	0.0	-69.37	364.95	9.47	-59.90
CSC1CN(C(=O)C2=CN=C(C(=O)[O-])C=N2)CC1[NH+]1CCCC1	REAL300004294481	0	43	0.0	-62.55	344.91	6.57	-55.98
CSC1CN(C(=O)[C@H]2CC[C@H](C(=O)[O-])CC2)CC1[NH+]1CCCC1	REAL300004294482	0	51	0.0	-68.33	377.60	9.65	-58.68
CSC1CN(C(=O)C2CCC(C(=O)[O-])CC2)CC1[NH+]1CCCC1	REAL300004294483	0	51	0.0	-70.15	383.94	9.72	-60.43
CSC1CN(C(=O)CC2=CC=C(C(=O)[O-])C=C2)CC1[NH+]1CCCC1	REAL300004294484	0	48	0.0	-83.14	387.38	10.58	-72.56
CSC1CN(C(=O)CN2C=C(C(=O)[O-])N=N2)CC1[NH+]1CCCC1	REAL300004294485	0	44	0.0	-81.71	363.97	6.45	-75.26
CSC1CN(C(=O)C2=CC=C(C(=O)[O-])C(C)=N2)CC1[NH+]1CCCC1	REAL300004294486	0	47	0.0	-57.76	365.88	8.92	-48.84
CSC1CN(C(=O)C2=CC=C(C(=O)[O-])C=C2)CC1[NH+]1CCCC1	REAL300004294487	0	45	0.0	-68.75	351.71	9.29	-59.46
CSC1CN(C(=O)[C@H]2CC[C@@H](C(=O)[O-])C2)CC1[NH+]1CCCC1	REAL300004294488	0	48	0.0	-73.55	361.72	9.14	-64.41
CSC1CN(C(=O)C2=CC=CC(CC(=O)[O-])=C2)CC1[NH+]1CCCC1	REAL300004294489	0	48	0.0	-68.25	374.59	10.03	-58.22
CSC1CN(C(=O)C2=C(CC(=O)[O-])OC=C2)CC1[NH+]1CCCC1	REAL300004294490	0	45	0.0	-68.10	352.64	8.30	-59.80
CSC1CN(C(=O)C2=C(CC(=O)[O-])OC=C2C)CC1[NH+]1CCCC1	REAL300004294491	0	48	0.0	-48.80	380.20	9.11	-39.69
CSC1CN(C(=O)C2=CC(C(=O)[O-])=CC=N2)CC1[NH+]1CCCC1	REAL300004294492	0	44	0.0	-67.13	349.32	8.48	-58.65
CSC1CN(C(=O)C23CC(C(=O)[O-])(C2)C3)CC1[NH+]1CCCC1	REAL300004294493	0	46	0.0	-67.33	362.24	9.33	-58.00
CSC1CN(C(=O)C2(C(=O)[O-])CCC2)CC1[NH+]1CCCC1	REAL300004294494	0	45	0.0	-51.73	336.97	8.29	-43.44
CSC1CN(C(=O)C(C)(C)C(=O)[O-])CC1[NH+]1CCCC1	REAL300004294495	0	44	0.0	-70.34	326.77	8.43	-61.91
CSC1CN(C(=O)CC2CCC(C(=O)[O-])CC2)CC1[NH+]1CCCC1	REAL300004294496	0	54	0.0	-64.34	391.73	10.39	-53.95
CSC1CN(C(=O)C23CCC(C(=O)[O-])(CC2)C3)CC1[NH+]1CCCC1	REAL300004294497	0	52	0.0	-78.30	387.06	9.84	-68.46
CSC1CN(C(=O)C23CCC(C(=O)[O-])(CC2)CC3)CC1[NH+]1CCCC1	REAL300004294498	0	55	0.0	-71.74	391.96	9.90	-61.84
CSC1CN(C(=O)CC(C)(C)CC(=O)[O-])CC1[NH+]1CCCC1	REAL300004294499	0	50	0.0	-71.27	371.87	9.32	-61.95
CSC1CN(C(=O)CCCC(=O)[O-])CC1[NH+]1CCCC1	REAL300004294500	0	44	0.0	-69.56	342.12	8.34	-61.22
CSC1CN(C(=O)CC(C)CC(=O)[O-])CC1[NH+]1CCCC1	REAL300004294501	0	47	0.0	-73.01	362.12	8.97	-64.04
CSC1CN(C(=O)C2=CC=NC3=C(C(=O)[O-])C=NN32)CC1[NH+]1CCCC1	REAL300004294502	0	47	0.0	-82.30	383.72	8.44	-73.86
CSC1CN(C(=O)C2=C(CC(=O)[O-])C3=CC=CC=C3N2)CC1[NH+]1CCCC1	REAL300004294503	0	52	0.0	-66.95	412.76	10.17	-56.78
CSC1CN(C(=O)C2=NOC(C(=O)[O-])=C2)CC1[NH+]1CCCC1	REAL300004294504	0	41	0.0	-58.81	333.17	7.48	-51.33
CSC1CN(C(=O)C2(C(=O)[O-])CCCC2)CC1[NH+]1CCCC1	REAL300004294505	0	48	0.0	-50.73	351.95	8.82	-41.91
CSC1CN(C(=O)C2=C(C)OC(C(=O)[O-])=C2)CC1[NH+]1CCCC1	REAL300004294506	0	45	0.0	-56.94	355.69	8.59	-48.35
CSC1CN(C(=O)C2=CC(C)=C(C(=O)[O-])O2)CC1[NH+]1CCCC1	REAL300004294507	0	45	0.0	-58.79	356.61	8.69	-50.10
CSC1CN(C(=O)CN2C=C(C(=O)[O-])C=N2)CC1[NH+]1CCCC1	REAL300004294508	0	45	0.0	-76.61	369.63	8.03	-68.58
CSC1CN(C(=O)C2=CC=C(C=CC(=O)[O-])O2)CC1[NH+]1CCCC1	REAL300004294509	0	46	0.0	-61.94	371.62	9.35	-52.59
CSC1CN(C(=O)C2(C(=O)[O-])CC3(CCC3)C2)CC1[NH+]1CCCC1	REAL300004294510	0	52	0.0	-46.76	381.38	10.10	-36.66
CSC1CN(C(=O)C2=CC=C(OCC(=O)[O-])C=C2)CC1[NH+]1CCCC1	REAL300004294511	0	49	0.0	-68.52	383.13	9.60	-58.92
CSC1CN(C(=O)CCSCC(=O)[O-])CC1[NH+]1CCCC1	REAL300004294512	0	45	0.0	-65.85	365.15	8.93	-56.92
CSC1CN(C(=O)C2=CC=C(C(=O)[O-])C=N2)CC1[NH+]1CCCC1	REAL300004294513	0	44	0.0	-60.00	349.75	8.40	-51.60
CSC1CN(C(=O)COCC(=O)[O-])CC1[NH+]1CCCC1	REAL300004294514	0	42	0.0	-76.44	341.64	7.79	-68.65
CSC1CN(C(=O)C2=CC(C(=O)[O-])=NN2C)CC1[NH+]1CCCC1	REAL300004294515	0	45	0.0	-68.00	352.88	6.99	-61.01
CSC1CN(C(=O)[C@H]2C[C@@H](C)[C@H](C(=O)[O-])O2)CC1[NH+]1CCCC1	REAL300004294516	0	49	0.0	-72.13	380.86	9.30	-62.83
CSC1CN(C(=O)C(C)(C)CCC(=O)[O-])CC1[NH+]1CCCC1	REAL300004294517	0	50	0.0	-72.45	364.71	8.73	-63.72
CSC1CN(C(=O)C2=CC=C(CC(=O)[O-])C=C2)CC1[NH+]1CCCC1	REAL300004294518	0	48	0.0	-67.12	374.31	10.09	-57.03
CSC1CN(C(=O)C2=CC=C(C=CC(=O)[O-])C=C2)CC1[NH+]1CCCC1	REAL300004294519	0	49	0.0	-70.51	384.22	10.61	-59.90
CSC1CN(C(=O)C=CC2=CC(C(=O)[O-])=CO2)CC1[NH+]1CCCC1	REAL300004294520	0	46	0.0	-73.88	380.80	9.30	-64.58
CSC1CN(C(=O)C2=CC=CC=C2CCC(=O)[O-])CC1[NH+]1CCCC1	REAL300004294521	0	51	0.0	-71.03	388.68	10.82	-60.21
CSC1CN(C(=O)COCC2=C(C(=O)[O-])N=CO2)CC1[NH+]1CCCC1	REAL300004294522	0	48	0.0	-82.50	395.48	5.68	-76.82
CSC1CN(C(=O)C=CC2=CC=C(C(=O)[O-])O2)CC1[NH+]1CCCC1	REAL300004294523	0	46	0.0	-70.23	382.41	9.67	-60.56
CSC1CN(C(=O)[C@H]2CC[C@@H](C(=O)[O-])C2)CC1[NH+]1CCCC1	REAL300004294524	0	48	0.0	-73.55	361.72	9.14	-64.41
CSC1CN(C(=O)C2=CC=C(C)C(C(=O)[O-])=C2)CC1[NH+]1CCCC1	REAL300004294525	0	48	0.0	-76.34	367.14	9.85	-66.49
CSC1CN(C(=O)C2=CN=CC(C(=O)[O-])=C2)CC1[NH+]1CCCC1	REAL300004294526	0	44	0.0	-57.96	347.37	7.47	-50.49
CSC1CN(C(=O)C2=CC(C(=O)[O-])=CN=C2C)CC1[NH+]1CCCC1	REAL300004294527	0	47	0.0	-59.66	366.45	8.10	-51.56
CSC1CN(C(=O)CN2C=CC(C(=O)[O-])=N2)CC1[NH+]1CCCC1	REAL300004294528	0	45	0.0	-84.28	368.96	8.05	-76.23
CSC1CN(C(=O)CCCN2C=CC(C(=O)[O-])=N2)CC1[NH+]1CCCC1	REAL300004294529	0	51	0.0	-90.78	412.39	9.43	-81.35
CSC1CN(C(=O)[C@H]2CC[C@H]2C(=O)[O-])CC1[NH+]1CCCC1	REAL300004294530	0	45	0.0	-49.64	342.46	8.47	-41.17
CSC1CN(C(=O)[C@H]2CC[C@@H](CCC(=O)[O-])O2)CC1[NH+]1CCCC1	REAL300004294531	0	52	0.0	-76.28	396.57	9.51	-66.77
CSC1CN(C(=O)CC[C@@H]2C[C@H](C(=O)[O-])CO2)CC1[NH+]1CCCC1	REAL300004294532	0	52	0.0	-71.00	405.65	8.61	-62.39
CSC1CN(C(=O)[C@H]2CC[C@H]2C(=O)[O-])CC1[NH+]1CCCC1	REAL300004294533	0	45	0.0	-49.64	342.46	8.47	-41.17
CSC1CN(C(=O)C2=C(C)C=C(C(=O)[O-])O2)CC1[NH+]1CCCC1	REAL300004294534	0	45	0.0	-59.13	356.31	8.83	-50.30
CSC1CN(C(=O)[C@@H]2C3C=CC(CC3)[C@@H]2C(=O)[O-])CC1[NH+]1CCCC1	REAL300004294535	0	53	0.0	-46.98	374.02	11.02	-35.96
CCC(C(=O)[O-])C(=O)N1CC(SC)C([NH+]2CCCC2)C1	REAL300004294536	0	44	0.0	-51.04	331.20	7.95	-43.09
CSC1CN(C(=O)C(C(=O)[O-])C(C)C)CC1[NH+]1CCCC1	REAL300004294537	0	47	0.0	-53.53	353.39	8.74	-44.79
CSC1CN(C(=O)[C@H]2CCCC[C@H]2C(=O)[O-])CC1[NH+]1CCCC1	REAL300004294538	0	51	0.0	-77.23	375.02	10.46	-66.77
CSC1CN(C(=O)CN2CCCC(C(=O)[O-])C2)CC1[NH+]1CCCC1	REAL300004294539	1	53	0.0	-66.67	394.51	7.76	-58.91
CSC1CN(C(=O)C2(C(=O)[O-])CC2C2=CC=CC=C2)CC1[NH+]1CCCC1	REAL300004294540	0	52	0.0	-62.35	404.36	11.42	-50.93
CSC1CN(C(=O)C2=C(CC(=O)[O-])C3=CC=CC=C3N2)CC1[NH+]1CCCC1	REAL300004294541	0	52	0.0	-66.95	412.76	10.17	-56.78
CSC1CN(C(=O)CN2C=C(C(=O)[O-])C3=CC=CC=C32)CC1[NH+]1CCCC1	REAL300004294542	0	52	0.0	-88.08	413.45	11.81	-76.27
CSC1CN(C(=O)C2CC3(CC3C(=O)[O-])C2)CC1[NH+]1CCCC1	REAL300004294543	0	49	0.0	-69.36	384.46	10.15	-59.21
CSC1CN(C(=O)[C@H]2C[C@@H](C(=O)[O-])C2)CC1[NH+]1CCCC1	REAL300004294544	0	45	0.0	-71.66	354.95	8.80	-62.86
CSC1CN(C(=O)[C@H]2C[C@]2(C(=O)[O-])C(C)C)CC1[NH+]1CCCC1	REAL300004294545	0	51	0.0	-81.38	389.97	10.99	-70.39
CSC1CN(C(=O)C2=CC(C(=O)[O-])=CC=C2C)CC1[NH+]1CCCC1	REAL300004294546	0	48	0.0	-60.91	373.31	9.98	-50.93
CSC1CN(C(=O)C2CC(C)(C(=O)[O-])C2)CC1[NH+]1CCCC1	REAL300004294547	0	48	0.0	-65.68	371.63	9.28	-56.40
CSC1CN(C(=O)C2=C(C(=O)[O-])SC=C2)CC1[NH+]1CCCC1	REAL300004294548	0	42	0.0	-68.87	340.19	9.35	-59.52
CSC1CN(C(=O)C2=CC(C(=O)[O-])=NN2)CC1[NH+]1CCCC1	REAL300004294549	0	42	0.0	-73.40	334.88	6.13	-67.27
CSC1CN(C(=O)C2=CN=CC(C(=O)[O-])=C2C)CC1[NH+]1CCCC1	REAL300004294550	0	47	0.0	-66.35	360.04	8.00	-58.35
CCCC(C(=O)[O-])C(=O)N1CC(SC)C([NH+]2CCCC2)C1	REAL300004294551	0	47	0.0	-56.91	361.54	8.87	-48.04
CSC1CN(C(=O)C2=CC=C(C(=O)[O-])C=C2C)CC1[NH+]1CCCC1	REAL300004294552	0	48	0.0	-69.05	373.35	9.98	-59.07
CSC1CN(C(=O)C2=CC=C(C(=O)[O-])C=C2Cl)CC1[NH+]1CCCC1	REAL300004294553	0	45	0.0	-68.43	373.61	9.88	-58.55
CSC1CN(C(=O)C2CC3(CC(C(=O)[O-])C3)C2)CC1[NH+]1CCCC1	REAL300004294554	0	52	0.0	-70.85	396.13	10.54	-60.31
COC1=CC(C(=O)[O-])=NC(C(=O)N2CC(SC)C([NH+]3CCCC3)C2)=C1	REAL300004294555	0	48	0.0	-41.84	379.73	7.76	-34.08
CSC1CN(C(=O)C2=CC=C(C(=O)[O-])N2C)CC1[NH+]1CCCC1	REAL300004294556	0	46	0.0	-68.23	360.54	8.77	-59.46
CSC1CN(C(=O)C2(C(=O)[O-])CC=CC2)CC1[NH+]1CCCC1	REAL300004294557	0	46	0.0	-57.07	350.82	8.92	-48.15
CSC1CN(C(=O)C2=CC=C(CCC(=O)[O-])C=C2)CC1[NH+]1CCCC1	REAL300004294558	0	51	0.0	-68.15	395.71	10.89	-57.26
CSC1CN(C(=O)C2=C(C(=O)[O-])C(C)=NN2)CC1[NH+]1CCCC1	REAL300004294559	0	45	0.0	-70.21	346.60	7.56	-62.65
CSC1CN(C(=O)C2=NNC(C)=C2C(=O)[O-])CC1[NH+]1CCCC1	REAL300004294559	1	45	0.0	-69.66	357.60	8.11	-61.55
CSC1CN(C(=O)CC2(CC(=O)[O-])CC2)CC1[NH+]1CCCC1	REAL300004294560	0	48	0.0	-61.56	367.52	9.46	-52.10
CSC1CN(C(=O)C2CC3(C2)C(C(=O)[O-])C3(F)F)CC1[NH+]1CCCC1	REAL300004294561	0	49	0.0	-66.98	395.98	10.32	-56.66
CSC1CN(C(=O)C2=CSC(C(=O)[O-])=N2)CC1[NH+]1CCCC1	REAL300004294562	0	41	0.0	-53.79	341.64	7.30	-46.49
COC(C(=O)[O-])C(=O)N1CC(SC)C([NH+]2CCCC2)C1	REAL300004294563	0	42	0.0	-54.66	324.96	7.06	-47.60
CSC1CN(C(=O)[C@@]2(C)C[C@H]2C(=O)[O-])CC1[NH+]1CCCC1	REAL300004294564	0	45	0.0	-75.01	351.62	9.43	-65.58
CSC1CN(C(=O)C2=C(C)SC(C(=O)[O-])=C2)CC1[NH+]1CCCC1	REAL300004294565	0	45	0.0	-59.93	359.97	9.14	-50.79
CSC1CN(C(=O)C2=CC3=C(SC(C(=O)[O-])=C3)S2)CC1[NH+]1CCCC1	REAL300004294566	0	45	0.0	-72.77	380.35	9.83	-62.94
COC1=CC(C(=O)[O-])=C(Cl)C(C(=O)N2CC(SC)C([NH+]3CCCC3)C2)=C1	REAL300004294567	0	49	0.0	-69.09	392.47	8.95	-60.14
CSC1CN(C(=O)C2=C(F)C=CC(C(=O)[O-])=C2C)CC1[NH+]1CCCC1	REAL300004294568	0	48	0.0	-61.14	379.29	9.94	-51.20
CSC1CN(C(=O)C2=CC3=C(C(=O)[O-])C=CC=C3S2)CC1[NH+]1CCCC1	REAL300004294569	0	48	0.0	-85.85	385.26	10.52	-75.33
CSC1CN(C(=O)CCC2=CC=CN=C2C(=O)[O-])CC1[NH+]1CCCC1	REAL300004294570	0	50	0.0	-72.91	396.28	9.35	-63.56
CSC1CN(C(=O)C23CC(C(=O)[O-])(C2)CO3)CC1[NH+]1CCCC1	REAL300004294571	0	47	0.0	-62.50	362.23	8.12	-54.38
CSC1CN(C(=O)/C=C/C2=CC=C(C(=O)[O-])C=C2)CC1[NH+]1CCCC1	REAL300004294572	0	49	0.0	-72.91	388.81	10.85	-62.06
CSC1CN(C(=O)C2(C(=O)[O-])CC2C)CC1[NH+]1CCCC1	REAL300004294573	0	45	0.0	-50.42	340.45	8.44	-41.98
CSC1CN(C(=O)C2(C(=O)[O-])CC3(CCC3)C2)CC1[NH+]1CCCC1	REAL300004294574	0	52	0.0	-46.76	381.38	10.10	-36.66
CSC1CN(C(=O)C2=C(C(=O)[O-])C=NN2C)CC1[NH+]1CCCC1	REAL300004294575	0	45	0.0	-65.86	368.46	7.17	-58.69
CSC1CN(C(=O)C2=CC3=C(N2)C(C(=O)[O-])=CS3)CC1[NH+]1CCCC1	REAL300004294576	0	46	0.0	-61.51	376.15	8.83	-52.68
CSC1CN(C(=O)C2=CC3=C(C=C(C(=O)[O-])S3)N2)CC1[NH+]1CCCC1	REAL300004294577	0	46	0.0	-77.48	374.18	8.75	-68.73
CSC1CN(C(=O)C2=CC3=C(N2)C(C(=O)[O-])=CO3)CC1[NH+]1CCCC1	REAL300004294578	0	46	0.0	-68.35	365.12	7.74	-60.61
CSC1CN(C(=O)C2=CC=CC(C(=O)[O-])=C2C)CC1[NH+]1CCCC1	REAL300004294579	0	48	0.0	-73.84	366.85	9.89	-63.95
CSC1CN(C(=O)C=CC2=CC=C(C(=O)[O-])N=C2)CC1[NH+]1CCCC1	REAL300004294580	0	48	0.0	-78.45	392.03	9.30	-69.15
C=C1CCC1(C(=O)[O-])C(=O)N1CC(SC)C([NH+]2CCCC2)C1	REAL300004294581	0	46	0.0	-58.15	350.22	8.53	-49.62
CSC1CN(C(=O)C2=CC(C(=O)[O-])=CS2)CC1[NH+]1CCCC1	REAL300004294582	0	42	0.0	-75.55	343.89	8.25	-67.30
CSC1CN(C(=O)[C@@H]2[C@H]3CC[C@H](O3)[C@@H]2C(=O)[O-])CC1[NH+]1CCCC1	REAL300004294583	0	50	0.0	-64.37	373.06	8.47	-55.90
CSC1CN(C(=O)C2=CC=CC3=C(C(=O)[O-])C=CC=C23)CC1[NH+]1CCCC1	REAL300004294584	0	51	0.0	-73.47	391.52	11.37	-62.10
CSC1CN(C(=O)[C@@]2(C(C)C)C[C@H]2C(=O)[O-])CC1[NH+]1CCCC1	REAL300004294585	0	51	0.0	-55.46	380.16	9.36	-46.10
CSC1CN(C(=O)CC2=CC=C(C(=O)[O-])C=C2C)CC1[NH+]1CCCC1	REAL300004294586	0	51	0.0	-80.75	396.81	10.86	-69.89
CSC1CN(C(=O)CC2=CC(C(=O)[O-])=CS2)CC1[NH+]1CCCC1	REAL300004294587	0	45	0.0	-75.05	371.64	9.53	-65.52
CSC1CN(C(=O)CC2=CC=C(C(=O)[O-])C(F)=C2)CC1[NH+]1CCCC1	REAL300004294588	0	48	0.0	-85.97	391.92	10.60	-75.37
CSC1CN(C(=O)[C@H]2[C@@H](C(=O)[O-])C2(C)C)CC1[NH+]1CCCC1	REAL300004294589	0	48	0.0	-58.30	361.62	9.19	-49.11
CSC1CN(C(=O)C2=C3CCCCC3=C(C(=O)[O-])S2)CC1[NH+]1CCCC1	REAL300004294590	0	52	0.0	-65.60	399.91	10.78	-54.82
CSC1CN(C(=O)C23CCC(C(=O)[O-])(CC2)CC3)CC1[NH+]1CCCC1	REAL300004294591	0	55	0.0	-71.74	391.96	9.90	-61.84
CN(C(=O)C[N@@H+]1CCCC(C(=O)[O-])C1)C1CCOC(C2=CC=C(F)C=C2)C1	REAL300004294657	0	54	0.0	-47.20	402.76	9.93	-37.27
CN(C(=O)C[N@H+]1CCCC(C(=O)[O-])C1)C1CCOC(C2=CC=C(F)C=C2)C1	REAL300004294657	1	54	0.0	-51.97	392.81	10.33	-41.64
O=C([O-])C1CCC[N@H+](CC(=O)N2CCOCC3(CCC3)C2)C1	REAL300004294734	0	48	0.0	-43.19	333.70	7.24	-35.95
O=C([O-])C1CCC[N@@H+](CC(=O)N2CCOCC3(CCC3)C2)C1	REAL300004294734	1	48	0.0	-46.75	343.80	7.80	-38.95
COC1=CC=C([C@@H](NC(=O)C[N@@H+]2CCCC(C(=O)[O-])C2)C(F)(F)F)C=C1F	REAL300004294825	1	47	0.0	-55.43	383.77	7.92	-47.51
COC1=CC=C([C@@H](NC(=O)C[N@H+]2CCCC(C(=O)[O-])C2)C(F)(F)F)C=C1F	REAL300004294825	1	47	0.0	-53.33	378.27	7.96	-45.37
C[NH+]1CCC(C)(NC(=O)C2=CC=CC(OCC(=O)[O-])=C2)CC1	REAL300004294854	0	44	0.0	-82.48	337.16	7.84	-74.64
CCOC1=CC(C(=O)NC2(C)CC[NH+](C)CC2)=CC=C1OCC(=O)[O-]	REAL300004294855	0	51	0.0	-80.87	388.17	8.52	-72.35
C[NH+]1CCC(C)(NC(=O)CCC2=CC=C(C(=O)[O-])C=C2)CC1	REAL300004294856	0	46	0.0	-79.52	352.16	9.05	-70.47
C[NH+]1CCC(C)(NC(=O)C=CC2=CC=C(C(=O)[O-])C=C2)CC1	REAL300004294857	0	44	0.0	-79.49	340.60	8.75	-70.74
C[NH+]1CCC(C)(NC(=O)CNS(=O)(=O)C2=CC=C(C(=O)[O-])C=C2)CC1	REAL300004294858	0	48	0.0	-79.04	384.83	3.95	-75.09
C[NH+]1CCC(C)(NC(=O)C2=CC(C(=O)[O-])=CC([N+](=O)[O-])=C2)CC1	REAL300004294859	0	42	0.0	-76.88	334.24	8.23	-68.65
CC1=NN(C2=CC=C(C(=O)NC3(C)CC[NH+](C)CC3)C=C2)C(C)=C1CCC(=O)[O-]	REAL300004294860	0	59	0.0	-78.86	447.05	11.25	-67.61
C[NH+]1CCC(C)(NC(=O)C2=CC(C(=O)[O-])=CC([N+](=O)[O-])=C2)CC1	REAL300004294861	0	42	0.0	-76.88	334.24	8.23	-68.65
CC1=C(C(=O)[O-])C=NN1C1=CC=C(C(=O)NC2(C)CC[NH+](C)CC2)C=C1	REAL300004294862	0	50	0.0	-80.45	381.03	9.13	-71.32
C[NH+]1CCC(C)(NC(=O)CCC2=CC=CC=C2C(=O)[O-])CC1	REAL300004294863	0	46	0.0	-74.60	343.25	8.79	-65.81
CC1=CC(C(=O)NC2(C)CC[NH+](C)CC2)=CC(C)=C1OCC(=O)[O-]	REAL300004294864	0	50	0.0	-78.20	378.80	9.32	-68.88
C[NH+]1CCC(C)(NC(=O)C2=CC(Br)=CC(C(=O)[O-])=C2)CC1	REAL300004294865	0	40	0.0	-78.40	327.38	8.16	-70.24
C[NH+]1CCC(C)(NC(=O)C2=CC=NC3=C(C(=O)[O-])C=NN32)CC1	REAL300004294866	0	42	0.0	-75.44	327.95	6.87	-68.57
C[NH+]1CCC(C)(NC(=O)C2=C(CC(=O)[O-])C3=CC=CC=C3N2)CC1	REAL300004294867	0	47	0.0	-85.40	358.23	8.27	-77.13
C[NH+]1CCC(C)(NC(=O)CC2CCCC3=CC=C(C(=O)[O-])C=C32)CC1	REAL300004294868	0	53	0.0	-76.09	384.84	10.43	-65.66
C[NH+]1CCC(C)(NC(=O)C2=CC=C(OCC(=O)[O-])C=C2)CC1	REAL300004294869	0	44	0.0	-75.49	337.09	7.86	-67.63
C[NH+]1CCC(C)(NC(=O)C2=CC=C(C=CC(=O)[O-])C=C2)CC1	REAL300004294870	0	44	0.0	-77.15	338.16	8.86	-68.29
C[NH+]1CCC(C)(NC(=O)COCC2=C(C(=O)[O-])N=CO2)CC1	REAL300004294871	0	43	0.0	-80.40	338.88	3.16	-77.24
C[NH+]1CCC(C)(NC(=O)CCCN2C=CC(C(=O)[O-])=N2)CC1	REAL300004294872	0	46	0.0	-95.95	355.78	7.10	-88.85
C[NH+]1CCC(C)(NC(=O)[C@@H]2C3C=CC(CC3)[C@@H]2C(=O)[O-])CC1	REAL300004294873	0	48	0.0	-56.20	325.89	8.75	-47.45
C[NH+]1CCC(C)(NC(=O)C2=C(CC(=O)[O-])C3=CC=CC=C3N2)CC1	REAL300004294874	0	47	0.0	-85.40	358.23	8.27	-77.13
C[NH+]1CCC(C)(NC(=O)CN2C=C(C(=O)[O-])C3=CC=CC=C32)CC1	REAL300004294875	0	47	0.0	-99.07	364.13	9.69	-89.38
C[NH+]1CCC(C)(NC(=O)C2=CC=C(C(=O)[O-])C=C2Cl)CC1	REAL300004294876	0	40	0.0	-74.60	318.56	8.07	-66.53
COC1=CC(C(=O)[O-])=NC(C(=O)NC2(C)CC[NH+](C)CC2)=C1	REAL300004294877	0	43	0.0	-58.97	333.93	5.16	-53.81
C[NH+]1CCC(C)(NC(=O)C2=CC=C(CCC(=O)[O-])C=C2)CC1	REAL300004294878	0	46	0.0	-74.29	349.67	9.15	-65.14
C[NH+]1CCC(C)(NC(=O)C2CC3(C2)C(C(=O)[O-])C3(F)F)CC1	REAL300004294879	0	44	0.0	-78.18	339.78	8.03	-70.15
C[NH+]1CCC(C)(NC(=O)C2=CC3=C(SC(C(=O)[O-])=C3)S2)CC1	REAL300004294880	0	40	0.0	-76.78	335.89	8.14	-68.64
COC1=CC(C(=O)[O-])=C(Cl)C(C(=O)NC2(C)CC[NH+](C)CC2)=C1	REAL300004294881	0	44	0.0	-78.41	343.80	7.24	-71.17
C[NH+]1CCC(C)(NC(=O)C2=CC3=C(C(=O)[O-])C=CC=C3S2)CC1	REAL300004294882	0	43	0.0	-83.92	341.25	8.85	-75.07
C[NH+]1CCC(C)(NC(=O)CCC2=CC=CN=C2C(=O)[O-])CC1	REAL300004294883	0	45	0.0	-80.51	339.69	7.02	-73.49
C[NH+]1CCC(C)(NC(=O)/C=C/C2=CC=C(C(=O)[O-])C=C2)CC1	REAL300004294884	0	44	0.0	-79.50	340.60	8.75	-70.75
C[NH+]1CCC(C)(NC(=O)C2=CC3=C(N2)C(C(=O)[O-])=CS3)CC1	REAL300004294885	0	41	0.0	-64.84	331.25	6.57	-58.27
C[NH+]1CCC(C)(NC(=O)C2=CC3=C(C=C(C(=O)[O-])S3)N2)CC1	REAL300004294886	0	41	0.0	-77.23	331.43	6.72	-70.51
C[NH+]1CCC(C)(NC(=O)C2=CC3=C(N2)C(C(=O)[O-])=CO3)CC1	REAL300004294887	0	41	0.0	-66.71	322.60	5.71	-61.00
C[NH+]1CCC(C)(NC(=O)C=CC2=CC=C(C(=O)[O-])N=C2)CC1	REAL300004294888	0	43	0.0	-80.58	336.38	6.98	-73.60
C[NH+]1CCC(C)(NC(=O)C2=CC=CC3=C(C(=O)[O-])C=CC=C23)CC1	REAL300004294889	0	46	0.0	-83.36	342.09	9.65	-73.71
CC1=CC(C(=O)[O-])=CC=C1CC(=O)NC1(C)CC[NH+](C)CC1	REAL300004294890	0	46	0.0	-89.49	347.48	8.71	-80.78
C[NH+]1CCC(C)(NC(=O)CC2=CC=C(C(=O)[O-])C(F)=C2)CC1	REAL300004294891	0	43	0.0	-90.75	335.31	8.27	-82.48
C[NH+]1CCC(C)(NC(=O)C2=C3CCCCC3=C(C(=O)[O-])S2)CC1	REAL300004294892	0	47	0.0	-68.48	355.10	9.12	-59.36
O=C([O-])C1CCC[N@@H+](CC(=O)NC(CCO)C2CCOCC2)C1	REAL300004294954	0	51	0.0	-51.41	371.93	3.44	-47.97
O=C([O-])C1CCC[N@H+](CC(=O)NC(CCO)C2CCOCC2)C1	REAL300004294954	1	51	0.0	-48.59	364.41	2.99	-45.60
CN1C(CCNC(=O)C[N@@H+]2CCCC(C(=O)[O-])C2)=NN=C1C1=CC=CC=C1	REAL300004295066	0	52	0.0	-60.02	400.87	9.67	-50.35
CN1C(CCNC(=O)C[N@H+]2CCCC(C(=O)[O-])C2)=NN=C1C1=CC=CC=C1	REAL300004295066	1	52	0.0	-61.45	408.15	9.70	-51.75
O=C([O-])C1CCC[N@H+](CC(=O)N2CCCC3=C(Br)C=CC=C3C2)C1	REAL300004295178	0	47	0.0	-44.59	357.71	10.42	-34.17
O=C([O-])C1CCC[N@@H+](CC(=O)N2CCCC3=C(Br)C=CC=C3C2)C1	REAL300004295178	1	47	0.0	-49.15	365.16	10.86	-38.29
O=C([O-])C1CCC[N@H+](CC(=O)N2CCCC(CN3C=NC4=CC=CC=C43)C2)C1	REAL300004295286	0	56	0.0	-52.15	408.48	11.82	-40.33
O=C([O-])C1CCC[N@@H+](CC(=O)N2CCCC(CN3C=NC4=CC=CC=C43)C2)C1	REAL300004295286	1	56	0.0	-54.71	415.94	12.29	-42.42
COC1=CC=C(NC(=O)C[N@@H+]2CCCC(C(=O)[O-])C2)C(OCC2=CC=CC=C2)=C1	REAL300004295385	1	55	0.0	-47.77	422.92	9.57	-38.20
COC1=CC=C(NC(=O)C[N@H+]2CCCC(C(=O)[O-])C2)C(OCC2=CC=CC=C2)=C1	REAL300004295385	1	55	0.0	-47.56	423.73	10.01	-37.55
O=C([O-])C1CCC[N@H+](CC(=O)NCC2=CC3=CC(Br)=CC=C3N2)C1	REAL300004295476	0	44	0.0	-51.86	369.95	7.97	-43.89
O=C([O-])C1CCC[N@@H+](CC(=O)NCC2=CC3=CC(Br)=CC=C3N2)C1	REAL300004295476	1	44	0.0	-48.89	363.76	7.94	-40.95
CN(C)C1=NOC(CNC(=O)C[N@@H+]2CCCC(C(=O)[O-])C2)=N1	REAL300004295552	1	43	0.0	-50.52	337.94	5.32	-45.20
CN(C)C1=NOC(CNC(=O)C[N@H+]2CCCC(C(=O)[O-])C2)=N1	REAL300004295552	1	43	0.0	-53.15	344.12	5.40	-47.75
CCC1(CC)CN(C(=O)C[N@@H+]2CCCC(C(=O)[O-])C2)CCS1	REAL300004295654	0	50	0.0	-47.90	359.45	9.92	-37.98
CCC1(CC)CN(C(=O)C[N@H+]2CCCC(C(=O)[O-])C2)CCS1	REAL300004295654	1	50	0.0	-44.80	351.77	9.48	-35.32
O=C([O-])C1CCC[N@@H+](CC(=O)NCC(O)C2=CC=C(C3=CC=CC=C3)C=C2)C1	REAL300004295771	0	54	0.0	-50.67	414.13	8.42	-42.25
O=C([O-])C1CCC[N@H+](CC(=O)NCC(O)C2=CC=C(C3=CC=CC=C3)C=C2)C1	REAL300004295771	1	54	0.0	-48.81	412.99	7.98	-40.83
COCC1CCCCN(C(=O)C[N@@H+]2CCCC(C(=O)[O-])C2)C1	REAL300004295857	0	50	0.0	-47.11	362.75	8.21	-38.90
COCC1CCCCN(C(=O)C[N@H+]2CCCC(C(=O)[O-])C2)C1	REAL300004295857	1	50	0.0	-43.84	356.15	7.77	-36.07
O=C([O-])C1CCC[N@H+](CC(=O)NC(CC2=NN=CN2)C2=CC=CC=C2)C1	REAL300004295958	0	49	0.0	-49.43	383.68	10.14	-39.29
O=C([O-])C1CCC[N@@H+](CC(=O)NC(CC2=NN=CN2)C2=CC=CC=C2)C1	REAL300004295958	1	49	0.0	-57.29	390.46	9.69	-47.60
O=C([O-])C1CCC[N@H+](CC(=O)NC(CC2=NNC=N2)C2=CC=CC=C2)C1	REAL300004295958	1	49	0.0	-52.58	385.69	9.32	-43.26
O=C([O-])C1CCC[N@@H+](CC(=O)NC(CC2=NNC=N2)C2=CC=CC=C2)C1	REAL300004295958	1	49	0.0	-49.04	382.46	8.54	-40.50
O=C([O-])C1=CC=C(C(=O)N2CCN(C3=CC(C(F)(F)F)=CC=[NH+]3)CC2)C=C1	REAL300004296000	1	43	0.0	-71.92	359.31	8.67	-63.25
O=C([O-])C1=CC=CC(C(=O)N2CCN(C3=CC(C(F)(F)F)=CC=[NH+]3)CC2)=C1	REAL300004296001	1	43	0.0	-80.59	358.51	8.63	-71.96
O=C([O-])C1=CC=C(C(=O)N2CCN(C3=CC(C(F)(F)F)=CC=[NH+]3)CC2)S1	REAL300004296002	1	40	0.0	-71.01	351.10	7.81	-63.20
O=C([O-])C1=CC=CC(C(=O)N2CCN(C3=CC(C(F)(F)F)=CC=[NH+]3)CC2)=N1	REAL300004296003	1	42	0.0	-63.40	354.22	7.72	-55.68
O=C([O-])C1=CC(C(=O)N2CCN(C3=CC(C(F)(F)F)=CC=[NH+]3)CC2)=CC=N1	REAL300004296004	1	42	0.0	-83.14	354.17	6.87	-76.27
O=C([O-])C1=CC=C(C(=O)N2CCN(C3=CC(C(F)(F)F)=CC=[NH+]3)CC2)O1	REAL300004296005	1	40	0.0	-64.33	342.19	7.27	-57.06
O=C([O-])C1=CC=CC(CC(=O)N2CCN(C3=CC(C(F)(F)F)=CC=[NH+]3)CC2)=C1	REAL300004296006	1	46	0.0	-87.48	383.72	9.68	-77.80
O=C([O-])C1(C(=O)N2CCN(C3=CC(C(F)(F)F)=CC=[NH+]3)CC2)CC1	REAL300004296007	1	40	0.0	-65.33	330.55	7.14	-58.19
O=C([O-])C1(C(=O)N2CCN(C3=CC(C(F)(F)F)=CC=[NH+]3)CC2)CC1	REAL300004296008	1	40	0.0	-65.33	330.55	7.14	-58.19
O=C([O-])C1CCCC(C(=O)N2CCN(C3=CC(C(F)(F)F)=CC=[NH+]3)CC2)C1	REAL300004296009	1	49	0.0	-66.21	384.32	9.05	-57.16
O=C([O-])C1=CC=C(C(=O)N2CCN(C3=CC(C(F)(F)F)=CC=[NH+]3)CC2)C=N1	REAL300004296010	1	42	0.0	-77.78	354.19	6.87	-70.91
O=C([O-])C1=CC=C(C(=O)N2CCN(C3=CC(C(F)(F)F)=CC=[NH+]3)CC2)N=C1	REAL300004296011	1	42	0.0	-66.01	353.49	7.74	-58.27
CC(C)(CC(=O)[O-])CC(=O)N1CCN(C2=CC(C(F)(F)F)=CC=[NH+]2)CC1	REAL300004296012	1	48	0.0	-74.64	368.20	8.43	-66.21
O=C([O-])C1=CC=C(C(=O)N2CCN(C3=CC(C(F)(F)F)=CC=[NH+]3)CC2)C(F)=C1	REAL300004296013	1	43	0.0	-72.51	366.70	8.77	-63.74
O=C([O-])C1=CN=C(C(=O)N2CCN(C3=CC(C(F)(F)F)=CC=[NH+]3)CC2)C=N1	REAL300004296014	1	41	0.0	-66.69	349.06	5.89	-60.80
O=C([O-])[C@H]1CC[C@H](C(=O)N2CCN(C3=CC(C(F)(F)F)=CC=[NH+]3)CC2)CC1	REAL300004296015	1	49	0.0	-75.24	384.92	9.10	-66.14
O=C([O-])C1CCC(C(=O)N2CCN(C3=CC(C(F)(F)F)=CC=[NH+]3)CC2)CC1	REAL300004296016	1	49	0.0	-74.64	383.41	9.06	-65.58
O=C([O-])C1=CC=C(CC(=O)N2CCN(C3=CC(C(F)(F)F)=CC=[NH+]3)CC2)C=C1	REAL300004296017	1	46	0.0	-90.36	383.63	9.67	-80.69
O=C([O-])C1=CN(CC(=O)N2CCN(C3=CC(C(F)(F)F)=CC=[NH+]3)CC2)N=N1	REAL300004296018	1	42	0.0	-88.68	360.88	5.61	-83.07
CC1=NC(C(=O)N2CCN(C3=CC(C(F)(F)F)=CC=[NH+]3)CC2)=CC=C1C(=O)[O-]	REAL300004296019	1	45	0.0	-66.23	370.22	8.20	-58.03
O=C([O-])C1=CC=C(C(=O)N2CCN(C3=CC(C(F)(F)F)=CC=[NH+]3)CC2)C=C1	REAL300004296020	1	43	0.0	-71.92	359.31	8.67	-63.25
O=C([O-])[C@@H]1CC[C@H](C(=O)N2CCN(C3=CC(C(F)(F)F)=CC=[NH+]3)CC2)C1	REAL300004296021	1	46	0.0	-82.88	362.78	8.35	-74.53
O=C([O-])CC1=CC=CC(C(=O)N2CCN(C3=CC(C(F)(F)F)=CC=[NH+]3)CC2)=C1	REAL300004296022	1	46	0.0	-71.85	380.66	9.40	-62.45
O=C([O-])CC1=C(C(=O)N2CCN(C3=CC(C(F)(F)F)=CC=[NH+]3)CC2)C=CO1	REAL300004296023	1	43	0.0	-67.38	360.45	7.68	-59.70
CC1=COC(CC(=O)[O-])=C1C(=O)N1CCN(C2=CC(C(F)(F)F)=CC=[NH+]2)CC1	REAL300004296024	1	46	0.0	-50.51	379.39	8.20	-42.31
O=C([O-])C1=CC=NC(C(=O)N2CCN(C3=CC(C(F)(F)F)=CC=[NH+]3)CC2)=C1	REAL300004296025	1	42	0.0	-74.03	353.68	7.76	-66.27
O=C([O-])C12CC(C(=O)N3CCN(C4=CC(C(F)(F)F)=CC=[NH+]4)CC3)(C1)C2	REAL300004296026	1	44	0.0	-73.61	357.18	8.31	-65.30
O=C([O-])C1(C(=O)N2CCN(C3=CC(C(F)(F)F)=CC=[NH+]3)CC2)CCC1	REAL300004296027	1	43	0.0	-63.09	340.09	7.54	-55.55
CC(C)(C(=O)[O-])C(=O)N1CCN(C2=CC(C(F)(F)F)=CC=[NH+]2)CC1	REAL300004296028	1	42	0.0	-55.89	334.24	6.82	-49.07
O=C([O-])C1CCC(CC(=O)N2CCN(C3=CC(C(F)(F)F)=CC=[NH+]3)CC2)CC1	REAL300004296029	1	52	0.0	-73.86	395.51	9.68	-64.18
O=C([O-])C12CCC(C(=O)N3CCN(C4=CC(C(F)(F)F)=CC=[NH+]4)CC3)(CC1)C2	REAL300004296030	1	50	0.0	-84.20	385.11	9.09	-75.11
CC(C)(CC(=O)[O-])CC(=O)N1CCN(C2=CC(C(F)(F)F)=CC=[NH+]2)CC1	REAL300004296031	1	48	0.0	-74.64	368.20	8.43	-66.21
O=C([O-])CCCC(=O)N1CCN(C2=CC(C(F)(F)F)=CC=[NH+]2)CC1	REAL300004296032	1	42	0.0	-77.95	345.85	7.62	-70.33
CC(CC(=O)[O-])CC(=O)N1CCN(C2=CC(C(F)(F)F)=CC=[NH+]2)CC1	REAL300004296033	1	45	0.0	-77.19	358.46	8.08	-69.11
O=C([O-])C1=CC(C(=O)N2CCN(C3=CC(C(F)(F)F)=CC=[NH+]3)CC2)=NO1	REAL300004296034	1	39	0.0	-64.95	336.66	6.78	-58.17
O=C([O-])C1(C(=O)N2CCN(C3=CC(C(F)(F)F)=CC=[NH+]3)CC2)CCCC1	REAL300004296035	1	46	0.0	-66.68	356.94	8.02	-58.66
CC1=C(C(=O)N2CCN(C3=CC(C(F)(F)F)=CC=[NH+]3)CC2)C=C(C(=O)[O-])O1	REAL300004296036	1	43	0.0	-70.87	361.26	7.88	-62.99
CC1=C(C(=O)[O-])OC(C(=O)N2CCN(C3=CC(C(F)(F)F)=CC=[NH+]3)CC2)=C1	REAL300004296037	1	43	0.0	-65.49	360.51	7.96	-57.53
O=C([O-])C1=CN(CC(=O)N2CCN(C3=CC(C(F)(F)F)=CC=[NH+]3)CC2)N=C1	REAL300004296038	1	43	0.0	-84.41	365.70	7.09	-77.32
O=C([O-])C=CC1=CC=C(C(=O)N2CCN(C3=CC(C(F)(F)F)=CC=[NH+]3)CC2)O1	REAL300004296039	1	44	0.0	-68.96	375.73	8.61	-60.35
O=C([O-])C1(C(=O)N2CCN(C3=CC(C(F)(F)F)=CC=[NH+]3)CC2)CC2(CCC2)C1	REAL300004296040	1	50	0.0	-62.36	384.29	9.25	-53.11
O=C([O-])CSCCC(=O)N1CCN(C2=CC(C(F)(F)F)=CC=[NH+]2)CC1	REAL300004296041	1	43	0.0	-72.96	368.88	8.21	-64.75
O=C([O-])C1=CC=C(C(=O)N2CCN(C3=CC(C(F)(F)F)=CC=[NH+]3)CC2)N=C1	REAL300004296042	1	42	0.0	-66.01	353.49	7.74	-58.27
O=C([O-])COCC(=O)N1CCN(C2=CC(C(F)(F)F)=CC=[NH+]2)CC1	REAL300004296043	1	40	0.0	-80.26	337.98	6.88	-73.38
CN1N=C(C(=O)[O-])C=C1C(=O)N1CCN(C2=CC(C(F)(F)F)=CC=[NH+]2)CC1	REAL300004296044	1	43	0.0	-74.17	358.14	6.33	-67.84
C[C@@H]1C[C@H](C(=O)N2CCN(C3=CC(C(F)(F)F)=CC=[NH+]3)CC2)O[C@H]1C(=O)[O-]	REAL300004296045	1	47	0.0	-80.34	377.00	8.29	-72.05
CC(C)(CCC(=O)[O-])C(=O)N1CCN(C2=CC(C(F)(F)F)=CC=[NH+]2)CC1	REAL300004296046	1	48	0.0	-83.57	367.98	7.95	-75.62
O=C([O-])CC1=CC=C(C(=O)N2CCN(C3=CC(C(F)(F)F)=CC=[NH+]3)CC2)C=C1	REAL300004296047	1	46	0.0	-68.80	380.69	9.42	-59.38
O=C([O-])C1=COC(C=CC(=O)N2CCN(C3=CC(C(F)(F)F)=CC=[NH+]3)CC2)=C1	REAL300004296048	1	44	0.0	-76.58	376.92	8.40	-68.18
O=C([O-])C1=CC=C(C=CC(=O)N2CCN(C3=CC(C(F)(F)F)=CC=[NH+]3)CC2)O1	REAL300004296049	1	44	0.0	-71.57	378.47	8.74	-62.83
O=C([O-])[C@@H]1CC[C@H](C(=O)N2CCN(C3=CC(C(F)(F)F)=CC=[NH+]3)CC2)C1	REAL300004296050	1	46	0.0	-82.88	362.78	8.35	-74.53
CC1=CC=C(C(=O)N2CCN(C3=CC(C(F)(F)F)=CC=[NH+]3)CC2)C=C1C(=O)[O-]	REAL300004296051	1	46	0.0	-78.79	374.68	9.18	-69.61
O=C([O-])C1=CN=CC(C(=O)N2CCN(C3=CC(C(F)(F)F)=CC=[NH+]3)CC2)=C1	REAL300004296052	1	42	0.0	-65.78	353.50	6.86	-58.92
CC1=NC=C(C(=O)[O-])C=C1C(=O)N1CCN(C2=CC(C(F)(F)F)=CC=[NH+]2)CC1	REAL300004296053	1	45	0.0	-68.91	373.20	7.51	-61.40
O=C([O-])C1=NN(CC(=O)N2CCN(C3=CC(C(F)(F)F)=CC=[NH+]3)CC2)C=C1	REAL300004296054	1	43	0.0	-97.42	365.13	7.13	-90.29
O=C([O-])[C@@H]1CC[C@@H]1C(=O)N1CCN(C2=CC(C(F)(F)F)=CC=[NH+]2)CC1	REAL300004296055	1	43	0.0	-76.53	344.56	8.59	-67.94
O=C([O-])[C@@H]1CC[C@@H]1C(=O)N1CCN(C2=CC(C(F)(F)F)=CC=[NH+]2)CC1	REAL300004296056	1	43	0.0	-76.53	344.56	8.59	-67.94
O=C([O-])[C@@H]1C[C@@H]1C(=O)N1CCN(C2=CC(C(F)(F)F)=CC=[NH+]2)CC1	REAL300004296057	1	40	0.0	-83.06	330.02	8.35	-74.71
CC1=C(C(=O)N2CCN(C3=CC(C(F)(F)F)=CC=[NH+]3)CC2)OC(C(=O)[O-])=C1	REAL300004296058	1	43	0.0	-65.72	360.34	8.07	-57.65
CCC(C(=O)[O-])C(=O)N1CCN(C2=CC(C(F)(F)F)=CC=[NH+]2)CC1	REAL300004296059	1	42	0.0	-62.21	339.52	7.21	-55.00
CC(C)C(C(=O)[O-])C(=O)N1CCN(C2=CC(C(F)(F)F)=CC=[NH+]2)CC1	REAL300004296060	1	45	0.0	-64.37	348.55	7.66	-56.71
O=C([O-])[C@@H]1CCCC[C@@H]1C(=O)N1CCN(C2=CC(C(F)(F)F)=CC=[NH+]2)CC1	REAL300004296061	1	49	0.0	-67.02	371.02	9.41	-57.61
O=C([O-])[C@@H]1C[C@H]1C(=O)N1CCN(C2=CC(C(F)(F)F)=CC=[NH+]2)CC1	REAL300004296062	1	40	0.0	-73.47	334.80	7.49	-65.98
O=C([O-])C1CC12CC(C(=O)N1CCN(C3=CC(C(F)(F)F)=CC=[NH+]3)CC1)C2	REAL300004296063	1	47	0.0	-83.91	381.75	9.33	-74.58
O=C([O-])[C@H]1C[C@@H](C(=O)N2CCN(C3=CC(C(F)(F)F)=CC=[NH+]3)CC2)C1	REAL300004296064	1	43	0.0	-75.06	350.00	7.93	-67.13
CC(C)[C@@]1(C(=O)[O-])C[C@@H]1C(=O)N1CCN(C2=CC(C(F)(F)F)=CC=[NH+]2)CC1	REAL300004296065	1	49	0.0	-84.63	387.62	10.04	-74.59
CC1=CC=C(C(=O)[O-])C=C1C(=O)N1CCN(C2=CC(C(F)(F)F)=CC=[NH+]2)CC1	REAL300004296066	1	46	0.0	-70.90	377.73	9.25	-61.65
CC1(C(=O)[O-])CC(C(=O)N2CCN(C3=CC(C(F)(F)F)=CC=[NH+]3)CC2)C1	REAL300004296067	1	46	0.0	-67.11	366.99	8.33	-58.78
O=C([O-])C1=C(C(=O)N2CCN(C3=CC(C(F)(F)F)=CC=[NH+]3)CC2)C=CS1	REAL300004296068	1	40	0.0	-72.55	348.36	8.60	-63.95
CC1=C(C(=O)[O-])C=NC=C1C(=O)N1CCN(C2=CC(C(F)(F)F)=CC=[NH+]2)CC1	REAL300004296070	1	45	0.0	-70.44	368.03	7.30	-63.14
CCCC(C(=O)[O-])C(=O)N1CCN(C2=CC(C(F)(F)F)=CC=[NH+]2)CC1	REAL300004296071	1	45	0.0	-62.44	359.52	8.02	-54.42
CC1=CC(C(=O)[O-])=CC=C1C(=O)N1CCN(C2=CC(C(F)(F)F)=CC=[NH+]2)CC1	REAL300004296072	1	46	0.0	-74.73	376.79	9.28	-65.45
O=C([O-])C1CC2(C1)CC(C(=O)N1CCN(C3=CC(C(F)(F)F)=CC=[NH+]3)CC1)C2	REAL300004296073	1	50	0.0	-78.82	399.58	9.84	-68.98
CN1C(C(=O)[O-])=CC=C1C(=O)N1CCN(C2=CC(C(F)(F)F)=CC=[NH+]2)CC1	REAL300004296074	1	44	0.0	-74.55	358.80	7.85	-66.70
O=C([O-])C1(C(=O)N2CCN(C3=CC(C(F)(F)F)=CC=[NH+]3)CC2)CC=CC1	REAL300004296075	1	44	0.0	-65.51	349.93	7.96	-57.55
O=C([O-])CC1(CC(=O)N2CCN(C3=CC(C(F)(F)F)=CC=[NH+]3)CC2)CC1	REAL300004296077	1	46	0.0	-70.82	372.59	8.72	-62.10
O=C([O-])C1=NC(C(=O)N2CCN(C3=CC(C(F)(F)F)=CC=[NH+]3)CC2)=CS1	REAL300004296078	1	39	0.0	-53.79	345.46	6.63	-47.16
COC(C(=O)[O-])C(=O)N1CCN(C2=CC(C(F)(F)F)=CC=[NH+]2)CC1	REAL300004296079	1	40	0.0	-68.49	331.30	6.35	-62.14
C[C@]1(C(=O)N2CCN(C3=CC(C(F)(F)F)=CC=[NH+]3)CC2)C[C@H]1C(=O)[O-]	REAL300004296080	1	43	0.0	-55.81	347.81	7.60	-48.21
CC1=C(C(=O)N2CCN(C3=CC(C(F)(F)F)=CC=[NH+]3)CC2)C=C(C(=O)[O-])S1	REAL300004296081	1	43	0.0	-66.62	370.96	8.50	-58.12
O=C([O-])C12CC(C(=O)N3CCN(C4=CC(C(F)(F)F)=CC=[NH+]4)CC3)(C1)OC2	REAL300004296082	1	45	0.0	-69.93	366.83	6.82	-63.11
CC(C(=O)[O-])C(=O)N1CCN(C2=CC(C(F)(F)F)=CC=[NH+]2)CC1	REAL300004296083	1	39	0.0	-75.11	320.93	7.42	-67.69
CC1CC1(C(=O)[O-])C(=O)N1CCN(C2=CC(C(F)(F)F)=CC=[NH+]2)CC1	REAL300004296084	1	43	0.0	-69.34	348.34	7.62	-61.72
O=C([O-])C1(C(=O)N2CCN(C3=CC(C(F)(F)F)=CC=[NH+]3)CC2)CC2(CCC2)C1	REAL300004296085	1	50	0.0	-62.36	384.29	9.25	-53.11
CN1N=CC(C(=O)[O-])=C1C(=O)N1CCN(C2=CC(C(F)(F)F)=CC=[NH+]2)CC1	REAL300004296086	1	43	0.0	-64.28	365.63	6.29	-57.99
CC1=C(C(=O)[O-])C=CC=C1C(=O)N1CCN(C2=CC(C(F)(F)F)=CC=[NH+]2)CC1	REAL300004296087	1	46	0.0	-76.74	372.08	9.14	-67.60
C=C1CCC1(C(=O)[O-])C(=O)N1CCN(C2=CC(C(F)(F)F)=CC=[NH+]2)CC1	REAL300004296088	1	44	0.0	-67.39	356.13	8.06	-59.33
O=C([O-])C1=CSC(C(=O)N2CCN(C3=CC(C(F)(F)F)=CC=[NH+]3)CC2)=C1	REAL300004296089	1	40	0.0	-80.31	349.21	7.60	-72.71
O=C([O-])[C@H]1[C@@H]2CC[C@@H](O2)[C@H]1C(=O)N1CCN(C2=CC(C(F)(F)F)=CC=[NH+]2)CC1	REAL300004296090	1	48	0.0	-78.29	378.34	7.23	-71.06
CC(C)[C@]1(C(=O)N2CCN(C3=CC(C(F)(F)F)=CC=[NH+]3)CC2)C[C@H]1C(=O)[O-]	REAL300004296091	1	49	0.0	-52.81	380.15	8.55	-44.26
O=C([O-])C1=CSC(CC(=O)N2CCN(C3=CC(C(F)(F)F)=CC=[NH+]3)CC2)=C1	REAL300004296092	1	43	0.0	-81.89	375.26	8.83	-73.06
CC1(C)[C@H](C(=O)[O-])[C@@H]1C(=O)N1CCN(C2=CC(C(F)(F)F)=CC=[NH+]2)CC1	REAL300004296093	1	46	0.0	-76.34	364.60	8.45	-67.89
O=C([O-])C1CCC[N@H+](CC(=O)N2CCOC3(CCOCC3)CC2)C1	REAL300004296170	0	52	0.0	-50.69	368.19	6.80	-43.89
O=C([O-])C1CCC[N@@H+](CC(=O)N2CCOC3(CCOCC3)CC2)C1	REAL300004296170	1	52	0.0	-49.76	366.72	6.82	-42.94
O=C([O-])C1CCC[N@H+](CC(=O)N2CCC(=CC3=CC=C(F)C(F)=C3)CC2)C1	REAL300004296294	0	51	0.0	-48.61	385.94	11.21	-37.40
O=C([O-])C1CCC[N@@H+](CC(=O)N2CCC(=CC3=CC=C(F)C(F)=C3)CC2)C1	REAL300004296294	1	51	0.0	-50.76	393.41	11.66	-39.10
CC(C)(CNC(=O)C[N@@H+]1CCCC(C(=O)[O-])C1)C1=CC=CC(Cl)=C1F	REAL300004296418	0	49	0.0	-51.39	384.71	9.74	-41.65
CC(C)(CNC(=O)C[N@H+]1CCCC(C(=O)[O-])C1)C1=CC=CC(Cl)=C1F	REAL300004296418	1	49	0.0	-48.64	376.48	9.22	-39.42
CN1C=C(CCNC(=O)C[N@@H+]2CCCC(C(=O)[O-])C2)C2=CC=C(F)C=C21	REAL300004296547	0	50	0.0	-53.36	392.76	10.01	-43.35
CN1C=C(CCNC(=O)C[N@H+]2CCCC(C(=O)[O-])C2)C2=CC=C(F)C=C21	REAL300004296547	1	50	0.0	-54.25	398.96	10.03	-44.22
O=C([O-])C1CCC[N@H+](CC(=O)N2CCC(C3=CC=CC(Cl)=C3Cl)CC2)C1	REAL300004296660	0	50	0.0	-46.56	393.37	11.38	-35.18
O=C([O-])C1CCC[N@@H+](CC(=O)N2CCC(C3=CC=CC(Cl)=C3Cl)CC2)C1	REAL300004296660	1	50	0.0	-49.60	400.81	11.85	-37.75
COC1=CC=C(C(NC(=O)C2CC[NH+](CC3=CC=CC=C3)CC2)C(=O)[O-])C=C1O	REAL300004297630	0	55	0.0	-77.57	433.32	8.37	-69.20
COC1=CC=C(C(NC(=O)C2CC[NH+](C3CC3)CC2)C(=O)[O-])C=C1O	REAL300004298746	0	49	0.0	-70.02	382.26	5.95	-64.07
COC1=CC=C(C(NC(=O)C2CCC3=C[NH+]=C(C)N3C2)C(=O)[O-])C=C1O	REAL300004298770	1	47	0.0	-63.06	380.48	5.82	-57.24
COC1=CC=C(C(NC(=O)C(C)N2CC[NH+](C)CC2)C(=O)[O-])C=C1O	REAL300004298834	1	50	0.0	-71.42	386.09	2.93	-68.49
COC1=CC=C(C(NC(=O)[C@@H]2CCCC[N@@H+]2C)C(=O)[O-])C=C1O	REAL300004298864	0	45	0.0	-58.71	345.25	4.60	-54.11
COC1=CC=C(C(NC(=O)[C@@H]2CCCC[N@H+]2C)C(=O)[O-])C=C1O	REAL300004298864	1	45	0.0	-56.96	354.55	4.77	-52.19
COC1=CC=C(C(NC(=O)C2CC[NH+](C)CC2)C(=O)[O-])C=C1O	REAL300004298928	0	45	0.0	-77.22	357.17	4.82	-72.40
COC1=CC=C(C(NC(=O)C2=CN3C=[NH+]C=C3C=C2)C(=O)[O-])C=C1O	REAL300004298955	0	40	0.0	-71.18	342.40	6.66	-64.52
COC1=CC=C(C(NC(=O)C2(C[NH+](C)C)CCCCC2)C(=O)[O-])C=C1O	REAL300004298984	0	54	0.0	-55.74	392.46	6.49	-49.25
COC1=CC=C(C(NC(=O)CC[N@H+](C)C2CCCCC2)C(=O)[O-])C=C1O	REAL300004298988	0	54	0.0	-69.65	411.24	6.67	-62.98
COC1=CC=C(C(NC(=O)CC[N@@H+](C)C2CCCCC2)C(=O)[O-])C=C1O	REAL300004298988	1	54	0.0	-67.21	411.00	6.75	-60.46
COC1=CC=C(C(NC(=O)C2CCC[N@@H+]2C)C(=O)[O-])C=C1O	REAL300004299001	0	42	0.0	-58.31	338.87	4.24	-54.07
COC1=CC=C(C(NC(=O)C2CCC[N@H+]2C)C(=O)[O-])C=C1O	REAL300004299001	1	42	0.0	-59.28	338.28	4.12	-55.16
COC1=CC=C(C(NC(=O)C2CC[NH+](C)CC2)C(=O)[O-])C=C1O	REAL300004299047	0	45	0.0	-77.22	357.17	4.82	-72.40
COC1=CC=C(C(NC(=O)C2=CC=C(NC3=CC=[NH+]C=C3)C=C2)C(=O)[O-])C=C1O	REAL300004299050	0	48	0.0	-80.61	401.39	5.78	-74.83
COC1=CC=C(C(NC(=O)C2CCC([NH+]3CCOCC3)CC2)C(=O)[O-])C=C1O	REAL300004299061	0	56	0.0	-56.38	415.25	5.22	-51.16
COC1=CC=C(C(NC(=O)CCCN2C=C[NH+]=C2C)C(=O)[O-])C=C1O	REAL300004299092	1	46	0.0	-69.98	383.56	6.07	-63.91
COC1=CC=C(C(NC(=O)CCCC[NH+]2CCOCC2)C(=O)[O-])C=C1O	REAL300004299093	1	52	0.0	-77.14	410.85	4.75	-72.39
COC1=CC=C(C(NC(=O)[C@H]2CCC[N@@H+]2C)C(=O)[O-])C=C1O	REAL300004299097	0	42	0.0	-62.64	339.15	4.15	-58.49
COC1=CC=C(C(NC(=O)[C@H]2CCC[N@H+]2C)C(=O)[O-])C=C1O	REAL300004299097	1	42	0.0	-65.26	332.86	3.65	-61.61
COC1=CC=C(C(NC(=O)C2CC[N@H+](CC3=CC=CC=C3)C2)C(=O)[O-])C=C1O	REAL300004299130	0	52	0.0	-67.98	416.17	7.56	-60.42
COC1=CC=C(C(NC(=O)C2CC[N@@H+](CC3=CC=CC=C3)C2)C(=O)[O-])C=C1O	REAL300004299130	1	52	0.0	-69.95	415.79	7.55	-62.40
COC1=CC=C(C(NC(=O)C2CC[NH+](C3CCSC3)CC2)C(=O)[O-])C=C1O	REAL300004299131	0	53	0.0	-79.30	416.63	6.98	-72.32
COC1=CC=C(C(NC(=O)CC2([NH+]3CCOCC3)CCCC2)C(=O)[O-])C=C1O	REAL300004299154	0	56	0.0	-70.69	409.90	5.06	-65.63
CCC(C(=O)NC(C(=O)[O-])C1=CC=C(OC)C(O)=C1)[NH+](CC)CC	REAL300004299158	0	50	0.0	-56.19	379.09	5.46	-50.73
COC1=CC=C(C(NC(=O)C(C)[N@H+](C)CC2=CC=CC=C2)C(=O)[O-])C=C1O	REAL300004299160	0	51	0.0	-64.27	407.73	7.16	-57.11
COC1=CC=C(C(NC(=O)C(C)[N@@H+](C)CC2=CC=CC=C2)C(=O)[O-])C=C1O	REAL300004299160	1	51	0.0	-61.61	407.11	7.15	-54.46
COC1=CC=C(C(NC(=O)C2=CC=C(C[NH+](C)C)N=C2)C(=O)[O-])C=C1O	REAL300004299179	0	47	0.0	-81.55	386.77	4.72	-76.83
CCC[NH+](CCC)CCCC(=O)NC(C(=O)[O-])C1=CC=C(OC)C(O)=C1	REAL300004299182	0	56	0.0	-71.51	435.14	7.38	-64.13
COC1=CC=C(C(NC(=O)C2C[N@H+](C)CCO2)C(=O)[O-])C=C1O	REAL300004299184	1	43	0.0	-78.43	350.01	3.63	-74.80
COC1=CC=C(C(NC(=O)C2C[N@@H+](C)CCO2)C(=O)[O-])C=C1O	REAL300004299184	1	43	0.0	-80.86	349.93	3.62	-77.24
COC1=CC=C(C(NC(=O)CN2C=C[NH+]=C2C(C)C)C(=O)[O-])C=C1O	REAL300004299191	1	46	0.0	-58.94	378.47	5.83	-53.11
COC1=CC=C(C(NC(=O)C2=CC=C(C[NH+]3CCCC3)C=C2)C(=O)[O-])C=C1O	REAL300004299206	0	52	0.0	-83.67	415.79	7.74	-75.93
COC1=CC=C(C(NC(=O)C2=CC=CC(C[NH+]3CCCCC3)=C2)C(=O)[O-])C=C1O	REAL300004299211	0	55	0.0	-76.41	432.55	8.45	-67.96
COC1=CC=C(C(NC(=O)C2(C[NH+](C)C)CC2)C(=O)[O-])C=C1O	REAL300004299214	0	45	0.0	-67.74	365.76	4.83	-62.91
COC1=CC=C(C(NC(=O)CCCC[NH+](C)C)C(=O)[O-])C=C1O	REAL300004299221	0	47	0.0	-76.48	378.19	5.21	-71.27
COC1=CC=C(C(NC(=O)C2=C(C)N(C3=CC=[NH+]C=C3)N=C2)C(=O)[O-])C=C1O	REAL300004299240	1	46	0.0	-81.02	388.36	5.05	-75.97
COC1=CC=C(C(NC(=O)C2=CC=C(C[NH+]3CCCCC3)C=C2)C(=O)[O-])C=C1O	REAL300004299243	0	55	0.0	-83.52	431.93	8.50	-75.02
COC1=CC=C(C(NC(=O)C2=NOC(C[NH+]3CCCC3)=C2)C(=O)[O-])C=C1O	REAL300004299253	1	48	0.0	-80.88	395.99	5.26	-75.62
COC1=CC=C(C(NC(=O)C2=CC=C(CC[NH+](C)C)C=C2)C(=O)[O-])C=C1O	REAL300004299254	0	51	0.0	-87.34	413.48	7.44	-79.90
CNC1=[NH+]C(C)=CC=C1C(=O)NC(C(=O)[O-])C1=CC=C(OC)C(O)=C1	REAL300004299259	1	44	0.0	-59.97	362.13	4.17	-55.80
CCC[N@H+](C)CC(=O)NC(C(=O)[O-])C1=CC=C(OC)C(O)=C1	REAL300004299266	0	44	0.0	-59.67	351.47	4.56	-55.11
CCC[N@@H+](C)CC(=O)NC(C(=O)[O-])C1=CC=C(OC)C(O)=C1	REAL300004299266	1	44	0.0	-62.08	351.81	4.57	-57.51
COC1=CC=C(C(NC(=O)C[N@H+](C)C2CCC2)C(=O)[O-])C=C1O	REAL300004299280	0	45	0.0	-58.59	358.96	5.08	-53.51
COC1=CC=C(C(NC(=O)C[N@@H+](C)C2CCC2)C(=O)[O-])C=C1O	REAL300004299280	1	45	0.0	-57.79	359.06	5.07	-52.72
COC1=CC=C(C(NC(=O)C[N@H+](C)CC(C)(C)C)C(=O)[O-])C=C1O	REAL300004299305	0	50	0.0	-60.94	382.72	5.73	-55.21
COC1=CC=C(C(NC(=O)C[N@@H+](C)CC(C)(C)C)C(=O)[O-])C=C1O	REAL300004299305	1	50	0.0	-60.03	380.67	5.50	-54.53
COC1=CC=C(C(NC(=O)C[N@H+](C)CCC2=CC=CC=C2)C(=O)[O-])C=C1O	REAL300004299307	0	51	0.0	-63.20	411.98	7.53	-55.67
COC1=CC=C(C(NC(=O)C[N@@H+](C)CCC2=CC=CC=C2)C(=O)[O-])C=C1O	REAL300004299307	1	51	0.0	-63.24	411.97	7.53	-55.71
COCCOCC[N@H+](C)CCC(=O)NC(C(=O)[O-])C1=CC=C(OC)C(O)=C1	REAL300004299308	0	55	0.0	-67.77	440.96	3.72	-64.05
COCCOCC[N@@H+](C)CCC(=O)NC(C(=O)[O-])C1=CC=C(OC)C(O)=C1	REAL300004299308	1	55	0.0	-67.66	440.77	3.79	-63.87
CC[C@@H](C(=O)NC(C(=O)[O-])C1=CC=C(OC)C(O)=C1)[NH+](C)C	REAL300004299311	0	44	0.0	-57.74	343.01	4.16	-53.58
COC1=CC=C(C(NC(=O)CC2(O)CCC[N@H+](C)C2)C(=O)[O-])C=C1O	REAL300004299313	0	49	0.0	-60.09	383.15	3.44	-56.65
COC1=CC=C(C(NC(=O)CC2(O)CCC[N@@H+](C)C2)C(=O)[O-])C=C1O	REAL300004299313	1	49	0.0	-70.60	380.25	3.52	-67.08
CCCCCC[N@H+](C)CC(=O)NC(C(=O)[O-])C1=CC=C(OC)C(O)=C1	REAL300004299325	0	53	0.0	-61.60	416.56	6.85	-54.75
CCCCCC[N@@H+](C)CC(=O)NC(C(=O)[O-])C1=CC=C(OC)C(O)=C1	REAL300004299325	1	53	0.0	-61.50	416.57	6.85	-54.65
COC1=CC=C(C(NC(=O)C2=CC3=C[NH+]=CN3C=C2)C(=O)[O-])C=C1O	REAL300004299339	1	40	0.0	-78.46	342.67	6.66	-71.80
COC1=CC=C(C(NC(=O)C[N@H+](C)C2CCSC2)C(=O)[O-])C=C1O	REAL300004299348	0	46	0.0	-62.98	371.49	5.39	-57.59
COC1=CC=C(C(NC(=O)C[N@@H+](C)C2CCSC2)C(=O)[O-])C=C1O	REAL300004299348	1	46	0.0	-63.33	372.32	5.32	-58.01
COC1=CC=C(C(NC(=O)CCN2CC[NH+](C(C)C)CC2)C(=O)[O-])C=C1O	REAL300004299363	0	56	0.0	-70.80	427.58	4.31	-66.49
COC1=CC=C(C(NC(=O)CC[NH+]2CCN(C(C)C)CC2)C(=O)[O-])C=C1O	REAL300004299363	1	56	0.0	-66.74	425.00	4.09	-62.65
COC1=CC=C(C(NC(=O)CCCN2CC[NH+](C(C)C)CC2)C(=O)[O-])C=C1O	REAL300004299364	0	59	0.0	-72.57	449.43	5.14	-67.43
COC1=CC=C(C(NC(=O)CCC[NH+]2CCN(C(C)C)CC2)C(=O)[O-])C=C1O	REAL300004299364	1	59	0.0	-70.62	446.00	4.85	-65.77
COC1=CC=C(C(NC(=O)C2CCCC3CCC[N@@H+]32)C(=O)[O-])C=C1O	REAL300004299365	0	49	0.0	-55.31	377.27	5.94	-49.37
COC1=CC=C(C(NC(=O)C2CCCC3CCC[N@H+]32)C(=O)[O-])C=C1O	REAL300004299365	1	49	0.0	-55.42	377.23	5.94	-49.48
COC1=CC=C(C(NC(=O)C2=CN(CC[NH+](C)C)N=C2)C(=O)[O-])C=C1O	REAL300004299367	0	48	0.0	-81.11	396.90	4.65	-76.46
COC1=CC=C(C(NC(=O)C2CCC[N@H+](CC3=CC=CN=C3)C2)C(=O)[O-])C=C1O	REAL300004299372	0	54	0.0	-70.11	422.60	6.71	-63.40
COC1=CC=C(C(NC(=O)C2CCC[N@@H+](CC3=CC=CN=C3)C2)C(=O)[O-])C=C1O	REAL300004299372	1	54	0.0	-70.34	428.75	6.42	-63.92
COC1=CC=C(C(NC(=O)C(C)[N@@H+]2CCC3=CC=CC=C3C2)C(=O)[O-])C=C1O	REAL300004299377	1	52	0.0	-62.56	407.86	7.65	-54.91
COC1=CC=C(C(NC(=O)C(C)[N@H+]2CCC3=CC=CC=C3C2)C(=O)[O-])C=C1O	REAL300004299377	1	52	0.0	-61.86	407.25	7.71	-54.15
COC1=CC=C(C(NC(=O)CC2CC[N@H+](CC3=CC=CC=C3)C2)C(=O)[O-])C=C1O	REAL300004299392	0	55	0.0	-75.98	435.14	8.27	-67.71
COC1=CC=C(C(NC(=O)CC2CC[N@@H+](CC3=CC=CC=C3)C2)C(=O)[O-])C=C1O	REAL300004299392	1	55	0.0	-73.18	435.81	8.30	-64.88
COC1=CC=C(C(NC(=O)C2=NN(CC[NH+](C)C)C=C2)C(=O)[O-])C=C1O	REAL300004299405	0	48	0.0	-90.89	397.27	4.68	-86.21
COC1=CC=C(C(NC(=O)C2=CC=NN2CC[NH+](C)C)C(=O)[O-])C=C1O	REAL300004299406	0	48	0.0	-62.28	393.38	4.54	-57.74
COC1=CC=C(C(NC(=O)[C@@H]2CC[N@H+](C)[C@@H]2C)C(=O)[O-])C=C1O	REAL300004299408	0	45	0.0	-67.70	345.61	4.16	-63.54
COC1=CC=C(C(NC(=O)[C@@H]2CC[N@@H+](C)[C@@H]2C)C(=O)[O-])C=C1O	REAL300004299408	1	45	0.0	-73.47	355.42	4.42	-69.05
CCC1=[NH+]C=CN1C(C)CC(=O)NC(C(=O)[O-])C1=CC=C(OC)C(O)=C1	REAL300004299409	1	49	0.0	-64.13	398.54	6.37	-57.76
CC[C@@H]1[C@@H](C(=O)NC(C(=O)[O-])C2=CC=C(OC)C(O)=C2)CC[N@@H+]1C	REAL300004299412	0	48	0.0	-69.86	369.60	4.84	-65.02
CC[C@@H]1[C@@H](C(=O)NC(C(=O)[O-])C2=CC=C(OC)C(O)=C2)CC[N@H+]1C	REAL300004299412	1	48	0.0	-72.14	374.72	5.13	-67.01
COC1=CC=C(C(NC(=O)C2C[N@H+](C)CC(C)O2)C(=O)[O-])C=C1O	REAL300004299419	1	46	0.0	-80.72	364.71	4.26	-76.46
COC1=CC=C(C(NC(=O)C2C[N@@H+](C)CC(C)O2)C(=O)[O-])C=C1O	REAL300004299419	1	46	0.0	-75.47	364.66	4.26	-71.21
COC1=CC=C(C(NC(=O)C[NH+]2CCCC2)C(=O)[O-])C=C1O	REAL300004299426	0	42	0.0	-59.84	338.31	4.23	-55.61
COC1=CC=C(C(NC(=O)CN2C=C[NH+]=C2C)C(=O)[O-])C=C1O	REAL300004299428	1	40	0.0	-58.98	342.27	4.70	-54.28
COC1=CC=C(C(NC(=O)C(C)C[NH+]2CCOCC2)C(=O)[O-])C=C1O	REAL300004299430	0	49	0.0	-67.45	384.12	3.82	-63.63
COC1=CC=C(C(NC(=O)C[NH+]2CCC(C)CC2)C(=O)[O-])C=C1O	REAL300004299449	0	48	0.0	-60.66	375.79	5.59	-55.07
CC[N@@H+]1CCOC(C(=O)NC(C(=O)[O-])C2=CC=C(OC)C(O)=C2)C1	REAL300004299460	1	46	0.0	-72.28	368.01	4.19	-68.09
CC[N@H+]1CCOC(C(=O)NC(C(=O)[O-])C2=CC=C(OC)C(O)=C2)C1	REAL300004299460	1	46	0.0	-55.09	360.34	4.07	-51.02
COC1=CC=C(C(NC(=O)C2CC[N@@H+](C3CCCCC3)C2)C(=O)[O-])C=C1O	REAL300004299489	0	55	0.0	-62.92	417.71	7.06	-55.86
COC1=CC=C(C(NC(=O)C2CC[N@H+](C3CCCCC3)C2)C(=O)[O-])C=C1O	REAL300004299489	1	55	0.0	-68.43	418.09	6.95	-61.48
COC1=CC=C(C(NC(=O)CCC2CCC[N@@H+]2C)C(=O)[O-])C=C1O	REAL300004299495	0	48	0.0	-69.09	374.13	5.15	-63.94
COC1=CC=C(C(NC(=O)CCC2CCC[N@H+]2C)C(=O)[O-])C=C1O	REAL300004299495	1	48	0.0	-69.12	376.18	5.50	-63.62
COC1=CC=C(C(NC(=O)C2CCC3CCCC[N@@H+]32)C(=O)[O-])C=C1O	REAL300004299506	0	49	0.0	-59.10	380.40	6.14	-52.96
COC1=CC=C(C(NC(=O)C2CCC3CCCC[N@H+]32)C(=O)[O-])C=C1O	REAL300004299506	1	49	0.0	-61.88	373.30	5.64	-56.24
CC[NH+](CC)CC(=O)NC(C(=O)[O-])C1=CC=C(OC)C(O)=C1	REAL300004299526	0	44	0.0	-61.66	348.92	4.44	-57.22
COC1=CC=C(C(NC(=O)C2CC[NH+](C(C)C)CC2)C(=O)[O-])C=C1O	REAL300004299528	0	51	0.0	-69.11	387.48	5.75	-63.36
COC1=CC=C(C(NC(=O)C23CC[NH+](CC2)C3)C(=O)[O-])C=C1O	REAL300004299595	0	43	0.0	-72.88	343.83	3.65	-69.23
CCC(C(=O)NC(C(=O)[O-])C1=CC=C(OC)C(O)=C1)[NH+](C)C	REAL300004299598	0	44	0.0	-64.94	345.19	4.32	-60.62
COC1=CC=C(C(NC(=O)C23CC[N@H+](C2)CCC3)C(=O)[O-])C=C1O	REAL300004299605	0	46	0.0	-71.41	354.63	4.28	-67.13
COC1=CC=C(C(NC(=O)C23CC[N@@H+](C2)CCC3)C(=O)[O-])C=C1O	REAL300004299605	1	46	0.0	-70.15	354.57	4.32	-65.83
COC1=CC=C(C(NC(=O)C[NH+]2C(C)CCC2C)C(=O)[O-])C=C1O	REAL300004299640	0	48	0.0	-56.89	369.87	4.98	-51.91
COC1=CC=C(C(NC(=O)C2=CC=CC(C[NH+](C)C)=C2)C(=O)[O-])C=C1O	REAL300004299641	0	48	0.0	-76.85	390.99	6.58	-70.27
COC1=CC=C(C(NC(=O)C2CCC[N@H+](CC3=CC=CC=C3)C2)C(=O)[O-])C=C1O	REAL300004299642	0	55	0.0	-66.17	433.73	8.35	-57.82
COC1=CC=C(C(NC(=O)C2CCC[N@@H+](CC3=CC=CC=C3)C2)C(=O)[O-])C=C1O	REAL300004299642	1	55	0.0	-64.52	427.61	8.47	-56.05
C#CC[NH+]1CCC(C(=O)NC(C(=O)[O-])C2=CC=C(OC)C(O)=C2)CC1	REAL300004299690	0	47	0.0	-76.81	382.08	5.91	-70.90
CC[NH+]1CCN(CCC(=O)NC(C(=O)[O-])C2=CC=C(OC)C(O)=C2)CC1	REAL300004299692	0	53	0.0	-72.62	410.34	3.76	-68.86
CCN1CC[NH+](CCC(=O)NC(C(=O)[O-])C2=CC=C(OC)C(O)=C2)CC1	REAL300004299692	1	53	0.0	-66.92	411.44	3.74	-63.18
COC1=CC=C(C(NC(=O)C[N@H+](C)C(C)C)C(=O)[O-])C=C1O	REAL300004299693	0	44	0.0	-59.33	347.01	4.36	-54.97
COC1=CC=C(C(NC(=O)C[N@@H+](C)C(C)C)C(=O)[O-])C=C1O	REAL300004299693	1	44	0.0	-57.91	347.26	4.29	-53.62
COC1=CC=C(C(NC(=O)CCN2C=C[NH+]=C2C(C)C)C(=O)[O-])C=C1O	REAL300004299698	1	49	0.0	-63.81	398.26	6.25	-57.56
CC[N@H+](CC(=O)NC(C(=O)[O-])C1=CC=C(OC)C(O)=C1)C1CC1	REAL300004299705	0	45	0.0	-56.24	357.48	4.94	-51.30
CC[N@@H+](CC(=O)NC(C(=O)[O-])C1=CC=C(OC)C(O)=C1)C1CC1	REAL300004299705	1	45	0.0	-60.08	358.96	5.19	-54.89
COC1=CC=C(C(NC(=O)C(C)[NH+]2CCCCCC2)C(=O)[O-])C=C1O	REAL300004299729	0	51	0.0	-59.30	377.32	5.79	-53.51
COC1=CC=C(C(NC(=O)[C@@H]2CCC[N@@H+]2C)C(=O)[O-])C=C1O	REAL300004299732	0	42	0.0	-64.92	332.21	3.69	-61.23
COC1=CC=C(C(NC(=O)[C@@H]2CCC[N@H+]2C)C(=O)[O-])C=C1O	REAL300004299732	1	42	0.0	-61.52	338.50	4.05	-57.47
COC1=CC=C(C(NC(=O)C[NH2+]C(C)(C)C)C(=O)[O-])C=C1O	REAL300004299799	0	44	0.0	-60.73	351.77	2.81	-57.92
CC[NH+](CC)CC1=CC=C(C(=O)NC(C(=O)[O-])C2=CC=C(OC)C(O)=C2)O1	REAL300004299801	0	51	0.0	-76.70	413.17	6.27	-70.43
COC1=CC=C(C(NC(=O)CCCC[NH+]2CCCC2)C(=O)[O-])C=C1O	REAL300004299802	0	51	0.0	-72.29	403.56	6.45	-65.84
COC1=CC=C(C(NC(=O)C2CCN(C3=CC=C(C)C=[NH+]3)CC2)C(=O)[O-])C=C1O	REAL300004299804	1	54	0.0	-71.93	426.87	6.16	-65.77
COC1=CC=C(C(NC(=O)C[N@H+](C)CC2=CC=CC=C2)C(=O)[O-])C=C1O	REAL300004299805	1	48	0.0	-62.86	388.95	6.74	-56.12
COC1=CC=C(C(NC(=O)C[N@@H+](C)CC2=CC=CC=C2)C(=O)[O-])C=C1O	REAL300004299805	1	48	0.0	-65.30	389.24	6.76	-58.54
COC1=CC=C(C(NC(=O)C2=CN(C3=CC=[NH+]C=C3)N=C2)C(=O)[O-])C=C1O	REAL300004299829	1	43	0.0	-79.19	371.53	4.58	-74.61
COC1=CC=C(C(NC(=O)C2=NOC(C[NH+](C)C)=C2)C(=O)[O-])C=C1O	REAL300004299850	1	44	0.0	-82.88	370.66	4.14	-78.74
COC1=CC=C(C(NC(=O)C2C[N@H+](CC3=CC=CC=C3)CC2C)C(=O)[O-])C=C1O	REAL300004299854	0	55	0.0	-72.19	434.48	8.10	-64.09
COC1=CC=C(C(NC(=O)C2C[N@@H+](CC3=CC=CC=C3)CC2C)C(=O)[O-])C=C1O	REAL300004299854	1	55	0.0	-72.77	434.11	8.07	-64.70
COC1=CC=C(C(NC(=O)C2CCC[N@@H+]2C(C)C)C(=O)[O-])C=C1O	REAL300004299866	0	48	0.0	-60.76	365.02	5.39	-55.37
COC1=CC=C(C(NC(=O)C2CCC[N@H+]2C(C)C)C(=O)[O-])C=C1O	REAL300004299866	1	48	0.0	-58.74	357.44	4.91	-53.83
COC1=CC=C(C(NC(=O)COC2CC[NH+](C)CC2)C(=O)[O-])C=C1O	REAL300004299883	0	49	0.0	-79.09	392.79	5.18	-73.91
COC1=CC=C(C(NC(=O)C2=CC=C(C[NH+]3CCCCC3)O2)C(=O)[O-])C=C1O	REAL300004299887	0	52	0.0	-81.22	418.97	6.79	-74.43
CCC[N@@H+]1CCCC(C(=O)NC(C(=O)[O-])C2=CC=C(OC)C(O)=C2)C1	REAL300004300029	0	51	0.0	-59.51	390.30	6.31	-53.20
CCC[N@H+]1CCCC(C(=O)NC(C(=O)[O-])C2=CC=C(OC)C(O)=C2)C1	REAL300004300029	1	51	0.0	-60.37	389.69	6.37	-54.00
COC1=CC=C(C(NC(=O)C[NH+]2CCC(CO)CC2)C(=O)[O-])C=C1O	REAL300004300053	1	49	0.0	-62.71	386.38	2.35	-60.36
COC1=CC=C(C(NC(=O)C2CCC[N@@H+](C(C)C)C2)C(=O)[O-])C=C1O	REAL300004300222	0	51	0.0	-65.42	391.49	5.94	-59.48
COC1=CC=C(C(NC(=O)C2CCC[N@H+](C(C)C)C2)C(=O)[O-])C=C1O	REAL300004300222	1	51	0.0	-64.75	391.75	5.89	-58.86
COC1=CC=C(C(NC(=O)C2C[N@H+](C)CC2C(F)(F)F)C(=O)[O-])C=C1O	REAL300004300223	0	45	0.0	-62.93	369.57	4.64	-58.29
COC1=CC=C(C(NC(=O)C2C[N@@H+](C)CC2C(F)(F)F)C(=O)[O-])C=C1O	REAL300004300223	1	45	0.0	-72.49	376.19	4.91	-67.58
COC1=CC=C(C(NC(=O)CCC2=[NH+]C(C)=C(C)N2)C(=O)[O-])C=C1O	REAL300004300246	1	46	0.0	-62.53	383.07	4.37	-58.16
COC1=CC=C(C(NC(=O)C2=CC=CC(CC[NH+](C)C)=C2)C(=O)[O-])C=C1O	REAL300004300627	0	51	0.0	-79.69	413.48	7.43	-72.26
COC1=CC=C(C(NC(=O)C2=CC=C(OCC[NH+](C)C)C=C2)C(=O)[O-])C=C1O	REAL300004300634	0	52	0.0	-84.60	420.78	6.37	-78.23
COC1=CC=C(C(NC(=O)[C@H]2C[C@H]([NH+](C)C)C2)C(=O)[O-])C=C1O	REAL300004300748	0	45	0.0	-73.58	362.31	4.89	-68.69
COC1=CC=C(C(NC(=O)[C@H]2CC[C@@H]([NH+](C)C)CC2)C(=O)[O-])C=C1O	REAL300004300752	0	51	0.0	-67.68	384.53	5.83	-61.85
COC1=CC=C(C(NC(=O)C2=CN3C(C)=[NH+]C=C3C=C2)C(=O)[O-])C=C1O	REAL300004300756	0	43	0.0	-69.55	364.42	6.37	-63.18
COC1=CC=C(C(NC(=O)C2CCC[N@H+](CC(C)C)C2)C(=O)[O-])C=C1O	REAL300004300805	0	54	0.0	-56.84	404.10	7.03	-49.81
COC1=CC=C(C(NC(=O)C2CCC[N@@H+](CC(C)C)C2)C(=O)[O-])C=C1O	REAL300004300805	1	54	0.0	-65.72	413.78	6.86	-58.86
CC[N@@H+]1CCCC(C(=O)NC(C(=O)[O-])C2=CC=C(OC)C(O)=C2)C1	REAL300004300806	0	48	0.0	-67.34	375.05	5.37	-61.97
CC[N@H+]1CCCC(C(=O)NC(C(=O)[O-])C2=CC=C(OC)C(O)=C2)C1	REAL300004300806	1	48	0.0	-64.95	374.84	5.44	-59.51
COC1=CC=C(C(NC(=O)C2CCC[N@H+](C)C2)C(=O)[O-])C=C1O	REAL300004300811	0	45	0.0	-69.11	357.16	4.77	-64.34
COC1=CC=C(C(NC(=O)C2CCC[N@@H+](C)C2)C(=O)[O-])C=C1O	REAL300004300811	1	45	0.0	-60.88	350.93	4.99	-55.89
COC1=CC=C(C(NC(=O)C2=CC=C(C[NH+](C)C)O2)C(=O)[O-])C=C1O	REAL300004300813	1	45	0.0	-82.73	376.32	4.82	-77.91
COC1=CC=C(C(NC(=O)C23CC(C2)C[N@@H+]3C2CC2)C(=O)[O-])C=C1O	REAL300004300821	1	47	0.0	-68.59	363.48	5.46	-63.13
COC1=CC=C(C(NC(=O)C23CC(C2)C[N@H+]3C2CC2)C(=O)[O-])C=C1O	REAL300004300821	1	47	0.0	-66.51	376.85	5.79	-60.72
O=C([O-])C1CCC[N@H+](CC(=O)N2CCSCC2C2=NC=CS2)C1	REAL300004300892	1	44	0.0	-51.34	351.07	7.92	-43.42
O=C([O-])C1CCC[N@@H+](CC(=O)N2CCSCC2C2=NC=CS2)C1	REAL300004300892	1	44	0.0	-50.37	350.41	7.91	-42.46
CC(C)C(CNC(=O)C[N@@H+]1CCCC(C(=O)[O-])C1)C1=CC=NN1C	REAL300004301010	0	52	0.0	-52.53	380.66	7.40	-45.13
CC(C)C(CNC(=O)C[N@H+]1CCCC(C(=O)[O-])C1)C1=CC=NN1C	REAL300004301010	1	52	0.0	-54.65	387.10	8.19	-46.46
C=C(C)C(NC(=O)C[N@@H+]1CCCC(C(=O)[O-])C1)C1=CC=C(F)C(F)=C1	REAL300004301124	0	47	0.0	-53.49	375.41	9.50	-43.99
C=C(C)C(NC(=O)C[N@H+]1CCCC(C(=O)[O-])C1)C1=CC=C(F)C(F)=C1	REAL300004301124	1	47	0.0	-52.65	369.90	9.51	-43.14
CC1=CC=CC(C)=C1CN(C)C(=O)C[N@@H+]1CCCC(C(=O)[O-])C1	REAL300004301221	0	49	0.0	-46.66	352.91	10.24	-36.42
CC1=CC=CC(C)=C1CN(C)C(=O)C[N@H+]1CCCC(C(=O)[O-])C1	REAL300004301221	1	49	0.0	-48.07	356.02	10.43	-37.64
O=C([O-])C1CCC[N@H+](CC(=O)NC2=CC=C3N=C(N4CCCC4)SC3=C2)C1	REAL300004301337	0	51	0.0	-53.94	396.47	8.54	-45.40
O=C([O-])C1CCC[N@@H+](CC(=O)NC2=CC=C3N=C(N4CCCC4)SC3=C2)C1	REAL300004301337	1	51	0.0	-52.00	394.66	8.22	-43.78
CC(NC(=O)C[N@@H+]1CCCC(C(=O)[O-])C1)C1=NC2=CC=CC=C2N1C(F)F	REAL300004301455	0	49	0.0	-49.06	388.07	8.21	-40.85
CC(NC(=O)C[N@H+]1CCCC(C(=O)[O-])C1)C1=NC2=CC=CC=C2N1C(F)F	REAL300004301455	1	49	0.0	-49.81	388.90	8.67	-41.14
O=C([O-])C1CCC[N@H+](CC(=O)N2CCN(CC3=CC=CN=C3)CC2)C1	REAL300004301649	0	51	0.0	-46.88	375.14	6.48	-40.40
O=C([O-])C1CCC[N@@H+](CC(=O)N2CCN(CC3=CC=CN=C3)CC2)C1	REAL300004301649	1	51	0.0	-48.78	382.54	6.85	-41.93
CN(CC1=NN=C2CCCCCN12)C(=O)C[N@@H+]1CCCC(C(=O)[O-])C1	REAL300004301778	0	52	0.0	-47.80	377.05	9.83	-37.97
CN(CC1=NN=C2CCCCCN12)C(=O)C[N@H+]1CCCC(C(=O)[O-])C1	REAL300004301778	1	52	0.0	-49.83	373.64	9.74	-40.09
COC1=CC=C(CNC(=O)C[N@@H+]2CCCC(C(=O)[O-])C2)C=N1	REAL300004301873	0	43	0.0	-49.24	337.54	4.09	-45.15
COC1=CC=C(CNC(=O)C[N@H+]2CCCC(C(=O)[O-])C2)C=N1	REAL300004301873	1	43	0.0	-51.85	343.74	4.11	-47.74
O=C([O-])C1=CC=C(C(=O)NCC2=CC=C(N3CCOCC3)[NH+]=C2)C=C1	REAL300004301905	1	44	0.0	-72.39	357.52	5.71	-66.68
O=C([O-])COC1=CC=CC(C(=O)NCC2=CC=C(N3CCOCC3)[NH+]=C2)=C1	REAL300004301906	1	48	0.0	-79.25	388.60	5.98	-73.27
O=C([O-])C1=CC=CC(C(=O)NCC2=CC=C(N3CCOCC3)[NH+]=C2)=C1	REAL300004301907	1	44	0.0	-82.06	357.53	5.70	-76.36
O=C([O-])C1=CC=C(C(=O)NCC2=CC=C(N3CCOCC3)[NH+]=C2)S1	REAL300004301908	1	41	0.0	-64.30	351.82	4.86	-59.44
O=C([O-])C1=CC=CC(C(=O)NCC2=CC=C(N3CCOCC3)[NH+]=C2)=N1	REAL300004301909	1	43	0.0	-56.31	355.64	3.97	-52.34
O=C([O-])C1=CC=C(CCC(=O)NCC2=CC=C(N3CCOCC3)[NH+]=C2)C=C1	REAL300004301910	1	50	0.0	-76.77	403.59	7.19	-69.58
O=C([O-])C1=CC(C(=O)NCC2=CC=C(N3CCOCC3)[NH+]=C2)=CC=N1	REAL300004301911	1	43	0.0	-84.58	353.61	3.94	-80.64
O=C(C=CC1=CC=C(C(=O)[O-])C=C1)NCC1=CC=C(N2CCOCC2)[NH+]=C1	REAL300004301912	1	48	0.0	-76.59	392.04	6.89	-69.70
O=C([O-])C1=CC(C(=O)NCC2=CC=C(N3CCOCC3)[NH+]=C2)=CC([N+](=O)[O-])=C1	REAL300004301913	1	46	0.0	-73.43	385.68	6.36	-67.07
O=C([O-])C1=CC(C(=O)NCC2=CC=C(N3CCOCC3)[NH+]=C2)=CC([N+](=O)[O-])=C1	REAL300004301914	1	46	0.0	-73.43	385.68	6.36	-67.07
O=C([O-])C1=CC=C(C(=O)NCC2=CC=C(N3CCOCC3)[NH+]=C2)O1	REAL300004301915	1	41	0.0	-58.64	343.96	4.09	-54.55
O=C([O-])C1=CC=CC=C1CCC(=O)NCC1=CC=C(N2CCOCC2)[NH+]=C1	REAL300004301916	1	50	0.0	-67.46	394.94	6.93	-60.53
CC1=CC(C(=O)NCC2=CC=C(N3CCOCC3)[NH+]=C2)=CC(C)=C1OCC(=O)[O-]	REAL300004301917	1	54	0.0	-74.98	432.62	7.54	-67.44
O=C([O-])C1=CC(CC(=O)NCC2=CC=C(N3CCOCC3)[NH+]=C2)=CC=C1	REAL300004301918	1	47	0.0	-79.73	382.20	6.37	-73.36
O=C([O-])C1(C(=O)NCC2=CC=C(N3CCOCC3)[NH+]=C2)CC1	REAL300004301919	1	41	0.0	-47.99	329.85	4.04	-43.95
O=C([O-])C1(C(=O)NCC2=CC=C(N3CCOCC3)[NH+]=C2)CC1	REAL300004301920	1	41	0.0	-47.99	329.85	4.04	-43.95
O=C([O-])C1CCCC(C(=O)NCC2=CC=C(N3CCOCC3)[NH+]=C2)C1	REAL300004301921	1	50	0.0	-80.72	377.13	5.78	-74.94
O=C([O-])C1=CC=C(C(=O)NCC2=CC=C(N3CCOCC3)[NH+]=C2)C=N1	REAL300004301922	1	43	0.0	-72.10	353.40	3.93	-68.17
O=C([O-])C1=CC=C(C(=O)NCC2=CC=C(N3CCOCC3)[NH+]=C2)N=C1	REAL300004301923	1	43	0.0	-61.84	354.93	3.96	-57.88
CC(C)(CC(=O)[O-])CC(=O)NCC1=CC=C(N2CCOCC2)[NH+]=C1	REAL300004301924	1	49	0.0	-70.64	366.68	5.13	-65.51
O=C([O-])C1=CC=C(C(=O)NCC2=CC=C(N3CCOCC3)[NH+]=C2)C(F)=C1	REAL300004301925	1	44	0.0	-72.81	362.05	5.78	-67.03
O=C([O-])C1=CN=C(C(=O)NCC2=CC=C(N3CCOCC3)[NH+]=C2)C=N1	REAL300004301926	1	42	0.0	-64.70	350.51	2.11	-62.59
O=C([O-])[C@H]1CC[C@H](C(=O)NCC2=CC=C(N3CCOCC3)[NH+]=C2)CC1	REAL300004301927	1	50	0.0	-72.01	383.38	5.72	-66.29
O=C([O-])C1CCC(C(=O)NCC2=CC=C(N3CCOCC3)[NH+]=C2)CC1	REAL300004301928	1	50	0.0	-71.76	383.65	5.94	-65.82
O=C([O-])C1=CC=C(CC(=O)NCC2=CC=C(N3CCOCC3)[NH+]=C2)C=C1	REAL300004301929	1	47	0.0	-83.88	382.19	6.39	-77.49
O=C([O-])C1=CN(CC(=O)NCC2=CC=C(N3CCOCC3)[NH+]=C2)N=N1	REAL300004301930	1	43	0.0	-84.92	359.34	2.36	-82.56
CC1=NC(C(=O)NCC2=CC=C(N3CCOCC3)[NH+]=C2)=CC=C1C(=O)[O-]	REAL300004301931	1	46	0.0	-61.91	371.19	4.48	-57.43
O=C([O-])C1=CC=C(C(=O)NCC2=CC=C(N3CCOCC3)[NH+]=C2)C=C1	REAL300004301932	1	44	0.0	-72.39	357.52	5.71	-66.68
O=C([O-])[C@@H]1CC[C@H](C(=O)NCC2=CC=C(N3CCOCC3)[NH+]=C2)C1	REAL300004301933	1	47	0.0	-77.93	365.69	5.04	-72.89
O=C([O-])CC1=CC=CC(C(=O)NCC2=CC=C(N3CCOCC3)[NH+]=C2)=C1	REAL300004301934	1	47	0.0	-75.51	379.71	6.47	-69.04
O=C([O-])CC1=C(C(=O)NCC2=CC=C(N3CCOCC3)[NH+]=C2)C=CO1	REAL300004301935	1	44	0.0	-73.52	359.98	4.61	-68.91
CC1=COC(CC(=O)[O-])=C1C(=O)NCC1=CC=C(N2CCOCC2)[NH+]=C1	REAL300004301936	1	47	0.0	-54.12	386.83	5.23	-48.89
O=C([O-])C1=CC=NC(C(=O)NCC2=CC=C(N3CCOCC3)[NH+]=C2)=C1	REAL300004301937	1	43	0.0	-69.47	355.12	3.98	-65.49
O=C([O-])C12CC(C(=O)NCC3=CC=C(N4CCOCC4)[NH+]=C3)(C1)C2	REAL300004301938	1	45	0.0	-70.02	360.67	5.06	-64.96
O=C([O-])C1(C(=O)NCC2=CC=C(N3CCOCC3)[NH+]=C2)CCC1	REAL300004301939	1	44	0.0	-48.71	344.34	4.69	-44.02
CC(C)(C(=O)[O-])C(=O)NCC1=CC=C(N2CCOCC2)[NH+]=C1	REAL300004301940	1	43	0.0	-73.40	337.40	4.91	-68.49
O=C(CC1CCC(C(=O)[O-])CC1)NCC1=CC=C(N2CCOCC2)[NH+]=C1	REAL300004301941	1	53	0.0	-77.94	402.31	6.64	-71.30
O=C([O-])C12CCC(C(=O)NCC3=CC=C(N4CCOCC4)[NH+]=C3)(CC1)C2	REAL300004301942	1	51	0.0	-66.51	391.15	6.07	-60.44
O=C([O-])C12CCC(C(=O)NCC3=CC=C(N4CCOCC4)[NH+]=C3)(CC1)CC2	REAL300004301943	1	54	0.0	-74.68	400.81	6.38	-68.30
CC(C)(CC(=O)[O-])CC(=O)NCC1=CC=C(N2CCOCC2)[NH+]=C1	REAL300004301944	1	49	0.0	-70.64	366.68	5.13	-65.51
O=C([O-])CCCC(=O)NCC1=CC=C(N2CCOCC2)[NH+]=C1	REAL300004301945	1	43	0.0	-73.47	344.33	4.31	-69.16
CC(CC(=O)[O-])CC(=O)NCC1=CC=C(N2CCOCC2)[NH+]=C1	REAL300004301946	1	46	0.0	-72.51	356.93	4.75	-67.76
O=C([O-])C1=C2N=CC=C(C(=O)NCC3=CC=C(N4CCOCC4)[NH+]=C3)N2N=C1	REAL300004301947	1	46	0.0	-71.49	379.39	5.01	-66.48
O=C([O-])CC1=C(C(=O)NCC2=CC=C(N3CCOCC3)[NH+]=C2)NC2=CC=CC=C21	REAL300004301948	1	51	0.0	-79.01	409.67	6.40	-72.61
O=C([O-])C1=CC(C(=O)NCC2=CC=C(N3CCOCC3)[NH+]=C2)=NO1	REAL300004301949	1	40	0.0	-60.17	338.39	3.27	-56.90
O=C([O-])C1(C(=O)NCC2=CC=C(N3CCOCC3)[NH+]=C2)CCCC1	REAL300004301950	1	47	0.0	-51.92	361.42	5.17	-46.75
CC1=C(C(=O)NCC2=CC=C(N3CCOCC3)[NH+]=C2)C=C(C(=O)[O-])O1	REAL300004301951	1	44	0.0	-63.59	360.66	4.85	-58.74
CC1=C(C(=O)[O-])OC(C(=O)NCC2=CC=C(N3CCOCC3)[NH+]=C2)=C1	REAL300004301952	1	44	0.0	-58.88	361.88	4.67	-54.21
O=C([O-])C1=CN(CC(=O)NCC2=CC=C(N3CCOCC3)[NH+]=C2)N=C1	REAL300004301953	1	44	0.0	-80.90	364.27	3.85	-77.05
O=C([O-])C=CC1=CC=C(C(=O)NCC2=CC=C(N3CCOCC3)[NH+]=C2)O1	REAL300004301954	1	45	0.0	-62.79	377.08	5.28	-57.51
O=C([O-])C1(C(=O)NCC2=CC=C(N3CCOCC3)[NH+]=C2)CC2(CCC2)C1	REAL300004301955	1	51	0.0	-48.50	388.38	6.18	-42.32
O=C([O-])COC1=CC=C(C(=O)NCC2=CC=C(N3CCOCC3)[NH+]=C2)C=C1	REAL300004301956	1	48	0.0	-72.38	388.53	5.99	-66.39
O=C([O-])CSCCC(=O)NCC1=CC=C(N2CCOCC2)[NH+]=C1	REAL300004301957	1	44	0.0	-69.40	367.36	4.90	-64.50
O=C([O-])C1=CC=C(C(=O)NCC2=CC=C(N3CCOCC3)[NH+]=C2)N=C1	REAL300004301958	1	43	0.0	-61.84	354.93	3.96	-57.88
O=C([O-])COCC(=O)NCC1=CC=C(N2CCOCC2)[NH+]=C1	REAL300004301959	1	41	0.0	-75.46	336.46	3.56	-71.90
CN1N=C(C(=O)[O-])C=C1C(=O)NCC1=CC=C(N2CCOCC2)[NH+]=C1	REAL300004301960	1	44	0.0	-69.19	359.96	3.36	-65.83
CC(C)(CCC(=O)[O-])C(=O)NCC1=CC=C(N2CCOCC2)[NH+]=C1	REAL300004301962	1	49	0.0	-75.85	375.49	5.25	-70.60
O=C([O-])CC1=CC=C(C(=O)NCC2=CC=C(N3CCOCC3)[NH+]=C2)C=C1	REAL300004301963	1	47	0.0	-68.53	379.71	6.48	-62.05
O=C([O-])C=CC1=CC=C(C(=O)NCC2=CC=C(N3CCOCC3)[NH+]=C2)C=C1	REAL300004301964	1	48	0.0	-74.09	389.60	6.99	-67.10
O=C(C=CC1=CC(C(=O)[O-])=CO1)NCC1=CC=C(N2CCOCC2)[NH+]=C1	REAL300004301965	1	45	0.0	-72.84	376.59	5.14	-67.70
O=C([O-])CCC1=CC=CC=C1C(=O)NCC1=CC=C(N2CCOCC2)[NH+]=C1	REAL300004301966	1	50	0.0	-76.96	392.89	7.24	-69.72
O=C(C=CC1=CC=C(C(=O)[O-])O1)NCC1=CC=C(N2CCOCC2)[NH+]=C1	REAL300004301968	1	45	0.0	-67.75	378.13	5.51	-62.24
O=C([O-])[C@@H]1CC[C@H](C(=O)NCC2=CC=C(N3CCOCC3)[NH+]=C2)C1	REAL300004301969	1	47	0.0	-77.93	365.69	5.04	-72.89
CC1=CC=C(C(=O)NCC2=CC=C(N3CCOCC3)[NH+]=C2)C=C1C(=O)[O-]	REAL300004301970	1	47	0.0	-81.34	373.51	6.24	-75.10
O=C([O-])C1=CN=CC(C(=O)NCC2=CC=C(N3CCOCC3)[NH+]=C2)=C1	REAL300004301971	1	43	0.0	-74.13	352.68	3.92	-70.21
CC1=NC=C(C(=O)[O-])C=C1C(=O)NCC1=CC=C(N2CCOCC2)[NH+]=C1	REAL300004301972	1	46	0.0	-57.70	368.96	4.57	-53.13
O=C([O-])C1=NN(CC(=O)NCC2=CC=C(N3CCOCC3)[NH+]=C2)C=C1	REAL300004301973	1	44	0.0	-91.42	363.60	3.87	-87.55
O=C([O-])C1=NN(CCCC(=O)NCC2=CC=C(N3CCOCC3)[NH+]=C2)C=C1	REAL300004301974	1	50	0.0	-91.22	407.21	5.24	-85.98
O=C([O-])[C@@H]1CC[C@@H]1C(=O)NCC1=CC=C(N2CCOCC2)[NH+]=C1	REAL300004301975	1	44	0.0	-60.52	344.81	4.56	-55.96
O=C([O-])CC[C@@H]1CC[C@H](C(=O)NCC2=CC=C(N3CCOCC3)[NH+]=C2)O1	REAL300004301976	1	51	0.0	-79.95	401.09	5.44	-74.51
O=C(CC[C@@H]1C[C@H](C(=O)[O-])CO1)NCC1=CC=C(N2CCOCC2)[NH+]=C1	REAL300004301977	1	51	0.0	-72.73	400.05	4.29	-68.44
O=C([O-])[C@@H]1CC[C@@H]1C(=O)NCC1=CC=C(N2CCOCC2)[NH+]=C1	REAL300004301978	1	44	0.0	-60.52	344.81	4.56	-55.96
O=C([O-])[C@@H]1C[C@@H]1C(=O)NCC1=CC=C(N2CCOCC2)[NH+]=C1	REAL300004301979	1	41	0.0	-72.84	331.19	3.96	-68.88
CC1=C(C(=O)NCC2=CC=C(N3CCOCC3)[NH+]=C2)OC(C(=O)[O-])=C1	REAL300004301980	1	44	0.0	-58.86	361.76	4.77	-54.09
O=C([O-])[C@H]1C2C=CC(CC2)[C@H]1C(=O)NCC1=CC=C(N2CCOCC2)[NH+]=C1	REAL300004301981	1	52	0.0	-46.55	387.57	6.99	-39.56
CCC(C(=O)[O-])C(=O)NCC1=CC=C(N2CCOCC2)[NH+]=C1	REAL300004301982	1	43	0.0	-53.64	342.31	4.14	-49.50
CC(C)C(C(=O)[O-])C(=O)NCC1=CC=C(N2CCOCC2)[NH+]=C1	REAL300004301983	1	46	0.0	-51.37	358.38	4.71	-46.66
O=C([O-])[C@@H]1CCCC[C@@H]1C(=O)NCC1=CC=C(N2CCOCC2)[NH+]=C1	REAL300004301984	1	50	0.0	-72.35	370.91	6.46	-65.89
O=C([O-])C1CCC[N@H+](CC(=O)NCC2=CC=C(N3CCOCC3)N=C2)C1	REAL300004301985	0	52	0.0	-52.37	398.49	5.64	-46.73
O=C([O-])C1CCC[N@@H+](CC(=O)NCC2=CC=C(N3CCOCC3)N=C2)C1	REAL300004301985	1	52	0.0	-49.78	392.28	5.62	-44.16
O=C([O-])[C@@H]1C[C@H]1C(=O)NCC1=CC=C(N2CCOCC2)[NH+]=C1	REAL300004301986	1	41	0.0	-66.96	333.89	4.23	-62.73
O=C([O-])C1(C(=O)NCC2=CC=C(N3CCOCC3)[NH+]=C2)CC1C1=CC=CC=C1	REAL300004301987	1	51	0.0	-46.79	397.45	7.52	-39.27
O=C([O-])CC1=C(C(=O)NCC2=CC=C(N3CCOCC3)[NH+]=C2)NC2=CC=CC=C21	REAL300004301988	1	51	0.0	-79.01	409.67	6.40	-72.61
O=C([O-])C1=CN(CC(=O)NCC2=CC=C(N3CCOCC3)[NH+]=C2)C2=CC=CC=C12	REAL300004301989	1	51	0.0	-91.70	415.55	7.83	-83.87
O=C([O-])C1CC12CC(C(=O)NCC1=CC=C(N3CCOCC3)[NH+]=C1)C2	REAL300004301990	1	48	0.0	-72.72	378.60	6.03	-66.69
O=C([O-])[C@H]1C[C@@H](C(=O)NCC2=CC=C(N3CCOCC3)[NH+]=C2)C1	REAL300004301991	1	44	0.0	-72.58	349.33	4.69	-67.89
CC(C)[C@@]1(C(=O)[O-])C[C@@H]1C(=O)NCC1=CC=C(N2CCOCC2)[NH+]=C1	REAL300004301992	1	50	0.0	-70.90	390.50	6.53	-64.37
CC1=CC=C(C(=O)[O-])C=C1C(=O)NCC1=CC=C(N2CCOCC2)[NH+]=C1	REAL300004301993	1	47	0.0	-58.71	373.57	6.37	-52.34
CC1(C(=O)[O-])CC(C(=O)NCC2=CC=C(N3CCOCC3)[NH+]=C2)C1	REAL300004301994	1	47	0.0	-70.56	362.40	4.96	-65.60
O=C([O-])C1=C(C(=O)NCC2=CC=C(N3CCOCC3)[NH+]=C2)C=CS1	REAL300004301995	1	41	0.0	-77.46	344.97	5.64	-71.82
CC1=C(C(=O)[O-])C=NC=C1C(=O)NCC1=CC=C(N2CCOCC2)[NH+]=C1	REAL300004301997	1	46	0.0	-72.12	363.19	4.47	-67.65
CCCC(C(=O)[O-])C(=O)NCC1=CC=C(N2CCOCC2)[NH+]=C1	REAL300004301998	1	46	0.0	-53.91	363.81	4.92	-48.99
CC1=CC(C(=O)[O-])=CC=C1C(=O)NCC1=CC=C(N2CCOCC2)[NH+]=C1	REAL300004301999	1	47	0.0	-72.48	373.56	6.38	-66.10
O=C([O-])C1=CC=C(C(=O)NCC2=CC=C(N3CCOCC3)[NH+]=C2)C(Cl)=C1	REAL300004302000	1	44	0.0	-71.38	370.00	6.20	-65.18
O=C([O-])C1CC2(C1)CC(C(=O)NCC1=CC=C(N3CCOCC3)[NH+]=C1)C2	REAL300004302001	1	51	0.0	-74.65	398.48	6.56	-68.09
COC1=CC(C(=O)[O-])=NC(C(=O)NCC2=CC=C(N3CCOCC3)[NH+]=C2)=C1	REAL300004302002	1	47	0.0	-54.67	385.37	3.28	-51.39
CN1C(C(=O)[O-])=CC=C1C(=O)NCC1=CC=C(N2CCOCC2)[NH+]=C1	REAL300004302003	1	45	0.0	-72.51	360.14	4.91	-67.60
O=C([O-])C1(C(=O)NCC2=CC=C(N3CCOCC3)[NH+]=C2)CC=CC1	REAL300004302004	1	45	0.0	-50.84	353.97	5.24	-45.60
O=C([O-])CCC1=CC=C(C(=O)NCC2=CC=C(N3CCOCC3)[NH+]=C2)C=C1	REAL300004302005	1	50	0.0	-71.52	401.11	7.28	-64.24
O=C([O-])CC1(CC(=O)NCC2=CC=C(N3CCOCC3)[NH+]=C2)CC1	REAL300004302007	1	47	0.0	-61.58	369.07	5.44	-56.14
O=C([O-])C1C(F)(F)C12CC(C(=O)NCC1=CC=C(N3CCOCC3)[NH+]=C1)C2	REAL300004302008	1	48	0.0	-75.52	387.11	6.89	-68.63
O=C([O-])C1=NC(C(=O)NCC2=CC=C(N3CCOCC3)[NH+]=C2)=CS1	REAL300004302009	1	40	0.0	-54.60	347.19	2.84	-51.76
COC(C(=O)[O-])C(=O)NCC1=CC=C(N2CCOCC2)[NH+]=C1	REAL300004302010	1	41	0.0	-53.76	333.56	3.41	-50.35
C[C@]1(C(=O)NCC2=CC=C(N3CCOCC3)[NH+]=C2)C[C@H]1C(=O)[O-]	REAL300004302011	1	44	0.0	-72.47	352.76	4.43	-68.04
CC1=C(C(=O)NCC2=CC=C(N3CCOCC3)[NH+]=C2)C=C(C(=O)[O-])S1	REAL300004302012	1	44	0.0	-59.95	367.95	5.55	-54.40
CC1=C(C(=O)[O-])C=CC(F)=C1C(=O)NCC1=CC=C(N2CCOCC2)[NH+]=C1	REAL300004302013	1	47	0.0	-64.16	385.31	6.10	-58.06
O=C([O-])C1=C2C=C(C(=O)NCC3=CC=C(N4CCOCC4)[NH+]=C3)SC2=CC=C1	REAL300004302014	1	47	0.0	-80.23	392.69	6.97	-73.26
O=C([O-])C1=NC=CC=C1CCC(=O)NCC1=CC=C(N2CCOCC2)[NH+]=C1	REAL300004302015	1	49	0.0	-70.39	391.09	5.16	-65.23
O=C([O-])C12CC(C(=O)NCC3=CC=C(N4CCOCC4)[NH+]=C3)(C1)OC2	REAL300004302016	1	46	0.0	-65.24	367.38	3.29	-61.95
O=C(/C=C/C1=CC=C(C(=O)[O-])C=C1)NCC1=CC=C(N2CCOCC2)[NH+]=C1	REAL300004302017	1	48	0.0	-76.62	392.04	6.89	-69.73
CC1CC1(C(=O)[O-])C(=O)NCC1=CC=C(N2CCOCC2)[NH+]=C1	REAL300004302018	1	44	0.0	-48.06	344.00	4.97	-43.09
O=C([O-])C1(C(=O)NCC2=CC=C(N3CCOCC3)[NH+]=C2)CC2(CCC2)C1	REAL300004302019	1	51	0.0	-48.50	388.38	6.18	-42.32
CN1N=CC(C(=O)[O-])=C1C(=O)NCC1=CC=C(N2CCOCC2)[NH+]=C1	REAL300004302020	1	44	0.0	-65.44	363.50	3.12	-62.32
O=C([O-])C1=CSC2=C1NC(C(=O)NCC1=CC=C(N3CCOCC3)[NH+]=C1)=C2	REAL300004302021	1	45	0.0	-61.32	382.69	4.71	-56.61
O=C([O-])C1=CC2=C(C=C(C(=O)NCC3=CC=C(N4CCOCC4)[NH+]=C3)N2)S1	REAL300004302022	1	45	0.0	-74.17	382.88	4.84	-69.33
O=C([O-])C1=COC2=C1NC(C(=O)NCC1=CC=C(N3CCOCC3)[NH+]=C1)=C2	REAL300004302023	1	45	0.0	-63.41	374.05	3.85	-59.56
CC1=C(C(=O)[O-])C=CC=C1C(=O)NCC1=CC=C(N2CCOCC2)[NH+]=C1	REAL300004302024	1	47	0.0	-79.18	367.68	6.26	-72.92
O=C(C=CC1=CC=C(C(=O)[O-])N=C1)NCC1=CC=C(N2CCOCC2)[NH+]=C1	REAL300004302025	1	47	0.0	-77.81	387.82	5.11	-72.70
C=C1CCC1(C(=O)[O-])C(=O)NCC1=CC=C(N2CCOCC2)[NH+]=C1	REAL300004302026	1	45	0.0	-49.59	357.63	5.16	-44.43
O=C([O-])C1=CSC(C(=O)NCC2=CC=C(N3CCOCC3)[NH+]=C2)=C1	REAL300004302027	1	41	0.0	-76.66	350.74	4.70	-71.96
O=C([O-])C1=CC=CC2=C(C(=O)NCC3=CC=C(N4CCOCC4)[NH+]=C3)C=CC=C12	REAL300004302029	1	50	0.0	-79.58	393.52	7.77	-71.81
CC(C)[C@]1(C(=O)NCC2=CC=C(N3CCOCC3)[NH+]=C2)C[C@H]1C(=O)[O-]	REAL300004302030	1	50	0.0	-70.75	385.25	5.67	-65.08
CC1=CC(C(=O)[O-])=CC=C1CC(=O)NCC1=CC=C(N2CCOCC2)[NH+]=C1	REAL300004302031	1	50	0.0	-85.37	398.89	6.84	-78.53
O=C([O-])C1=CSC(CC(=O)NCC2=CC=C(N3CCOCC3)[NH+]=C2)=C1	REAL300004302032	1	44	0.0	-79.39	373.74	5.52	-73.87
O=C([O-])C1=CC=C(CC(=O)NCC2=CC=C(N3CCOCC3)[NH+]=C2)C=C1F	REAL300004302033	1	47	0.0	-86.74	386.74	6.42	-80.32
CC1(C)[C@H](C(=O)[O-])[C@@H]1C(=O)NCC1=CC=C(N2CCOCC2)[NH+]=C1	REAL300004302034	1	47	0.0	-61.61	364.19	5.24	-56.37
O=C([O-])C12CCC(C(=O)NCC3=CC=C(N4CCOCC4)[NH+]=C3)(CC1)CC2	REAL300004302035	1	54	0.0	-74.68	400.81	6.38	-68.30
CC1C[NH+](C(C)(C)CNC(=O)C2=CC=C(C(=O)[O-])C=C2)CC(C)O1	REAL300004302036	1	50	0.0	-71.84	365.58	7.49	-64.35
CC1C[NH+](C(C)(C)CNC(=O)C2=CC=CC(OCC(=O)[O-])=C2)CC(C)O1	REAL300004302037	1	54	0.0	-80.11	403.74	7.81	-72.30
CC1C[NH+](C(C)(C)CNC(=O)C2=CC=CC(C(=O)[O-])=C2)CC(C)O1	REAL300004302038	1	50	0.0	-82.51	372.66	7.54	-74.97
CC1C[NH+](C(C)(C)CNC(=O)C2=CC=CC(C(=O)[O-])=N2)CC(C)O1	REAL300004302040	1	49	0.0	-52.84	363.70	5.75	-47.09
CC(SC1=CC=CC=C1C(=O)NCC(C)(C)[NH+]1CC(C)OC(C)C1)C(=O)[O-]	REAL300004302041	1	57	0.0	-79.73	418.44	9.26	-70.47
CC1C[NH+](C(C)(C)CNC(=O)CCC2=CC=C(C(=O)[O-])C=C2)CC(C)O1	REAL300004302042	1	56	0.0	-77.12	418.72	9.03	-68.09
CC1C[NH+](C(C)(C)CNC(=O)C2=CC=NC(C(=O)[O-])=C2)CC(C)O1	REAL300004302043	1	49	0.0	-84.49	361.85	5.74	-78.75
CC1C[NH+](C(C)(C)CNC(=O)C=CC2=CC=C(C(=O)[O-])C=C2)CC(C)O1	REAL300004302044	0	54	0.0	-76.64	400.28	8.69	-67.95
CC1C[NH+](C(C)(C)CNC(=O)C2=CC(C(=O)[O-])=CC([N+](=O)[O-])=C2)CC(C)O1	REAL300004302045	1	52	0.0	-56.21	400.82	8.21	-48.00
CC1C[NH+](C(C)(C)CNC(=O)C2=CC(C(=O)[O-])=CC([N+](=O)[O-])=C2)CC(C)O1	REAL300004302046	1	52	0.0	-56.21	400.82	8.21	-48.00
CC1C[NH+](C(C)(C)CNC(=O)C2=CC=C(C(=O)[O-])O2)CC(C)O1	REAL300004302047	1	47	0.0	-56.14	352.02	5.87	-50.27
CC1C[NH+](C(C)(C)CNC(=O)CCC2=CC=CC=C2C(=O)[O-])CC(C)O1	REAL300004302048	1	56	0.0	-65.77	403.26	8.76	-57.01
CC1=CC(C(=O)NCC(C)(C)[NH+]2CC(C)OC(C)C2)=CC(C)=C1OCC(=O)[O-]	REAL300004302049	1	60	0.0	-74.99	441.02	9.34	-65.65
CC1C[NH+](C(C)(C)CNC(=O)CC2=CC=CC(C(=O)[O-])=C2)CC(C)O1	REAL300004302050	0	53	0.0	-82.04	390.61	8.18	-73.86
CC1C[NH+](C(C)(C)CNC(=O)C2CCCC(C(=O)[O-])C2)CC(C)O1	REAL300004302051	1	56	0.0	-80.45	385.35	7.57	-72.88
CC1C[NH+](C(C)(C)CNC(=O)C2=CC=C(C(=O)[O-])N=C2)CC(C)O1	REAL300004302052	1	49	0.0	-70.89	361.64	5.73	-65.16
CC1C[NH+](C(C)(C)CNC(=O)C2=CC=C(C(=O)[O-])C=N2)CC(C)O1	REAL300004302053	1	49	0.0	-59.62	363.34	5.77	-53.85
CC1C[NH+](C(C)(C)CNC(=O)CC(C)(C)CC(=O)[O-])CC(C)O1	REAL300004302054	1	55	0.0	-70.07	374.92	6.93	-63.14
CC1C[NH+](C(C)(C)CNC(=O)C2=CC=C(C(=O)[O-])C=C2F)CC(C)O1	REAL300004302055	1	50	0.0	-72.44	370.11	7.56	-64.88
CC1C[NH+](C(C)(C)CNC(=O)C2=CN=C(C(=O)[O-])C=N2)CC(C)O1	REAL300004302056	1	48	0.0	-62.94	358.57	3.90	-59.04
CC1C[NH+](C(C)(C)CNC(=O)[C@H]2CC[C@H](C(=O)[O-])CC2)CC(C)O1	REAL300004302057	1	56	0.0	-71.18	397.11	7.72	-63.46
CC1C[NH+](C(C)(C)CNC(=O)C2CCC(C(=O)[O-])CC2)CC(C)O1	REAL300004302058	1	56	0.0	-72.22	383.86	7.55	-64.67
CC1C[NH+](C(C)(C)CNC(=O)CC2=CC=C(C(=O)[O-])C=C2)CC(C)O1	REAL300004302059	0	53	0.0	-85.25	397.32	8.22	-77.03
CC1C[NH+](C(C)(C)CNC(=O)CN2C=C(C(=O)[O-])N=N2)CC(C)O1	REAL300004302060	1	49	0.0	-84.89	367.76	4.16	-80.73
CC1=NC(C(=O)NCC(C)(C)[NH+]2CC(C)OC(C)C2)=CC=C1C(=O)[O-]	REAL300004302061	1	52	0.0	-60.21	379.71	6.30	-53.91
CC1C[NH+](C(C)(C)CNC(=O)C2=CC=C(C(=O)[O-])C=C2)CC(C)O1	REAL300004302062	1	50	0.0	-71.84	365.58	7.49	-64.35
CC1C[NH+](C(C)(C)CNC(=O)[C@H]2CC[C@@H](C(=O)[O-])C2)CC(C)O1	REAL300004302063	1	53	0.0	-77.08	380.04	7.13	-69.95
CC1C[NH+](C(C)(C)CNC(=O)C2=CC=CC(CC(=O)[O-])=C2)CC(C)O1	REAL300004302064	1	53	0.0	-74.64	394.84	8.30	-66.34
CC1C[NH+](C(C)(C)CNC(=O)C2=C(CC(=O)[O-])OC=C2)CC(C)O1	REAL300004302065	1	50	0.0	-70.88	368.04	6.40	-64.48
CC1=COC(CC(=O)[O-])=C1C(=O)NCC(C)(C)[NH+]1CC(C)OC(C)C1	REAL300004302066	1	53	0.0	-53.11	389.74	6.91	-46.20
CC1C[NH+](C(C)(C)CNC(=O)C2=CC(C(=O)[O-])=CC=N2)CC(C)O1	REAL300004302067	1	49	0.0	-67.97	363.19	5.77	-62.20
CC1C[NH+](C(C)(C)CNC(=O)C23CC(C(=O)[O-])(C2)C3)CC(C)O1	REAL300004302068	1	51	0.0	-69.02	375.89	7.12	-61.90
CC1C[NH+](C(C)(C)CNC(=O)C2(C(=O)[O-])CCC2)CC(C)O1	REAL300004302069	1	50	0.0	-48.12	352.38	6.47	-41.65
CC1C[NH+](C(C)(C)CNC(=O)C(C)(C)C(=O)[O-])CC(C)O1	REAL300004302070	1	49	0.0	-71.71	345.65	6.71	-65.00
CC1C[NH+](C(C)(C)CNC(=O)CC2CCC(C(=O)[O-])CC2)CC(C)O1	REAL300004302071	1	59	0.0	-78.44	410.39	8.41	-70.03
CC1C[NH+](C(C)(C)CNC(=O)C23CCC(C(=O)[O-])(CC2)C3)CC(C)O1	REAL300004302072	1	57	0.0	-81.48	406.63	7.93	-73.55
CC1C[NH+](C(C)(C)CNC(=O)C23CCC(C(=O)[O-])(CC2)CC3)CC(C)O1	REAL300004302073	1	60	0.0	-74.93	416.21	8.44	-66.49
CC1C[NH+](C(C)(C)CNC(=O)CC(C)(C)CC(=O)[O-])CC(C)O1	REAL300004302074	1	55	0.0	-70.07	374.92	6.93	-63.14
CC1C[NH+](C(C)(C)CNC(=O)CCCC(=O)[O-])CC(C)O1	REAL300004302075	1	49	0.0	-72.97	359.45	6.15	-66.82
CC(CC(=O)[O-])CC(=O)NCC(C)(C)[NH+]1CC(C)OC(C)C1	REAL300004302076	1	52	0.0	-72.02	365.17	6.55	-65.47
CC1C[NH+](C(C)(C)CNC(=O)C2=CC=NC3=C(C(=O)[O-])C=NN32)CC(C)O1	REAL300004302077	1	52	0.0	-69.30	387.45	6.78	-62.52
CC1C[NH+](C(C)(C)CNC(=O)C2=C(CC(=O)[O-])C3=CC=CC=C3N2)CC(C)O1	REAL300004302078	1	57	0.0	-76.38	417.74	8.20	-68.18
CC1C[NH+](C(C)(C)CNC(=O)C2=NOC(C(=O)[O-])=C2)CC(C)O1	REAL300004302079	1	46	0.0	-58.18	346.46	5.05	-53.13
CC1C[NH+](C(C)(C)CNC(=O)C2(C(=O)[O-])CCCC2)CC(C)O1	REAL300004302080	1	53	0.0	-46.01	370.08	7.18	-38.83
CC1=C(C(=O)NCC(C)(C)[NH+]2CC(C)OC(C)C2)C=C(C(=O)[O-])O1	REAL300004302081	1	50	0.0	-61.70	368.73	6.62	-55.08
CC1=C(C(=O)[O-])OC(C(=O)NCC(C)(C)[NH+]2CC(C)OC(C)C2)=C1	REAL300004302082	1	50	0.0	-56.23	369.93	6.46	-49.77
CC1C[NH+](C(C)(C)CNC(=O)CN2C=C(C(=O)[O-])C=N2)CC(C)O1	REAL300004302083	1	50	0.0	-80.95	372.33	5.63	-75.32
CC1C[NH+](C(C)(C)CNC(=O)C2=CC=C(C=CC(=O)[O-])O2)CC(C)O1	REAL300004302084	1	51	0.0	-60.88	385.49	7.09	-53.79
CC1C[NH+](C(C)(C)CNC(=O)C2(C(=O)[O-])CC3(CCC3)C2)CC(C)O1	REAL300004302085	1	57	0.0	-41.25	403.78	8.24	-33.01
CC1C[NH+](C(C)(C)CNC(=O)C2=CC=C(OCC(=O)[O-])C=C2)CC(C)O1	REAL300004302086	1	54	0.0	-72.30	396.59	7.76	-64.54
CC1C[NH+](C(C)(C)CNC(=O)CCSCC(=O)[O-])CC(C)O1	REAL300004302087	1	50	0.0	-69.11	382.48	6.73	-62.38
CC1C[NH+](C(C)(C)CNC(=O)C2=CC=C(C(=O)[O-])C=N2)CC(C)O1	REAL300004302088	1	49	0.0	-59.62	363.34	5.77	-53.85
CC1C[NH+](C(C)(C)CNC(=O)COCC(=O)[O-])CC(C)O1	REAL300004302089	1	47	0.0	-74.23	344.70	5.36	-68.87
CC1C[NH+](C(C)(C)CNC(=O)C2=CC(C(=O)[O-])=NN2C)CC(C)O1	REAL300004302090	1	50	0.0	-67.40	368.03	5.16	-62.24
C[C@@H]1C[C@H](C(=O)NCC(C)(C)[NH+]2CC(C)OC(C)C2)O[C@H]1C(=O)[O-]	REAL300004302091	1	54	0.0	-75.35	394.98	7.05	-68.30
CC1C[NH+](C(C)(C)CNC(=O)C(C)(C)CCC(=O)[O-])CC(C)O1	REAL300004302092	1	55	0.0	-75.35	383.73	7.06	-68.29
CC1C[NH+](C(C)(C)CNC(=O)C2=CC=C(CC(=O)[O-])C=C2)CC(C)O1	REAL300004302093	1	53	0.0	-67.94	387.77	8.25	-59.69
CC1C[NH+](C(C)(C)CNC(=O)C2=CC=C(C=CC(=O)[O-])C=C2)CC(C)O1	REAL300004302094	1	54	0.0	-74.20	397.67	8.77	-65.43
CC1C[NH+](C(C)(C)CNC(=O)C=CC2=CC(C(=O)[O-])=CO2)CC(C)O1	REAL300004302095	0	51	0.0	-73.14	391.38	6.95	-66.19
CC1C[NH+](C(C)(C)CNC(=O)C2=CC=CC=C2CCC(=O)[O-])CC(C)O1	REAL300004302096	1	56	0.0	-76.65	400.95	9.03	-67.62
CC1C[NH+](C(C)(C)CNC(=O)COCC2=C(C(=O)[O-])N=CO2)CC(C)O1	REAL300004302097	1	53	0.0	-80.37	398.53	3.24	-77.13
CC1C[NH+](C(C)(C)CNC(=O)C=CC2=CC=C(C(=O)[O-])O2)CC(C)O1	REAL300004302098	0	51	0.0	-66.25	393.26	7.34	-58.91
CC1C[NH+](C(C)(C)CNC(=O)[C@H]2CC[C@@H](C(=O)[O-])C2)CC(C)O1	REAL300004302099	1	53	0.0	-77.08	380.04	7.13	-69.95
CC1=CC=C(C(=O)NCC(C)(C)[NH+]2CC(C)OC(C)C2)C=C1C(=O)[O-]	REAL300004302100	1	53	0.0	-83.27	385.97	8.16	-75.11
CC1C[NH+](C(C)(C)CNC(=O)C2=CN=CC(C(=O)[O-])=C2)CC(C)O1	REAL300004302101	1	49	0.0	-73.37	360.93	5.71	-67.66
CC1=NC=C(C(=O)[O-])C=C1C(=O)NCC(C)(C)[NH+]1CC(C)OC(C)C1	REAL300004302102	1	52	0.0	-55.49	377.03	6.35	-49.14
CC1C[NH+](C(C)(C)CNC(=O)CN2C=CC(C(=O)[O-])=N2)CC(C)O1	REAL300004302103	1	50	0.0	-92.21	371.66	5.65	-86.56
CC1C[NH+](C(C)(C)CNC(=O)CCCN2C=CC(C(=O)[O-])=N2)CC(C)O1	REAL300004302104	1	56	0.0	-90.85	415.45	7.04	-83.81
CC1C[NH+](C(C)(C)CNC(=O)[C@H]2CC[C@H]2C(=O)[O-])CC(C)O1	REAL300004302105	1	50	0.0	-46.01	360.06	6.32	-39.69
CC1C[NH+](C(C)(C)CNC(=O)[C@H]2CC[C@@H](CCC(=O)[O-])O2)CC(C)O1	REAL300004302106	1	57	0.0	-80.86	416.21	7.46	-73.40
CC1C[NH+](C(C)(C)CNC(=O)CC[C@@H]2C[C@H](C(=O)[O-])CO2)CC(C)O1	REAL300004302107	1	57	0.0	-70.87	415.26	6.34	-64.53
CC1C[NH+](C(C)(C)CNC(=O)[C@H]2CC[C@H]2C(=O)[O-])CC(C)O1	REAL300004302108	1	50	0.0	-46.01	360.06	6.32	-39.69
CC1=C(C(=O)NCC(C)(C)[NH+]2CC(C)OC(C)C2)OC(C(=O)[O-])=C1	REAL300004302109	1	50	0.0	-56.11	370.17	6.59	-49.52
CC1C[NH+](C(C)(C)CNC(=O)[C@@H]2C3C=CC(CC3)[C@@H]2C(=O)[O-])CC(C)O1	REAL300004302110	1	58	0.0	-43.16	386.76	8.86	-34.30
CCC(C(=O)[O-])C(=O)NCC(C)(C)[NH+]1CC(C)OC(C)C1	REAL300004302111	1	49	0.0	-47.60	345.37	6.03	-41.57
CC(C)C(C(=O)[O-])C(=O)NCC(C)(C)[NH+]1CC(C)OC(C)C1	REAL300004302112	1	52	0.0	-46.53	366.62	6.51	-40.02
CC1C[NH+](C(C)(C)CNC(=O)[C@H]2CCCC[C@H]2C(=O)[O-])CC(C)O1	REAL300004302113	1	56	0.0	-67.98	378.96	8.28	-59.70
CC1CN(C(C)(C)CNC(=O)C[N@@H+]2CCCC(C(=O)[O-])C2)CC(C)O1	REAL300004302114	0	58	0.0	-47.35	403.88	5.96	-41.39
CC1CN(C(C)(C)CNC(=O)C[N@H+]2CCCC(C(=O)[O-])C2)CC(C)O1	REAL300004302114	1	58	0.0	-48.16	414.21	5.57	-42.59
CC1C[NH+](C(C)(C)CNC(=O)C2(C(=O)[O-])CC2C2=CC=CC=C2)CC(C)O1	REAL300004302115	1	57	0.0	-57.44	415.54	9.26	-48.18
CC1C[NH+](C(C)(C)CNC(=O)C2=C(CC(=O)[O-])C3=CC=CC=C3N2)CC(C)O1	REAL300004302116	1	57	0.0	-76.38	417.74	8.20	-68.18
CC1C[NH+](C(C)(C)CNC(=O)CN2C=C(C(=O)[O-])C3=CC=CC=C32)CC(C)O1	REAL300004302117	1	57	0.0	-93.93	423.60	9.60	-84.33
CC1C[NH+](C(C)(C)CNC(=O)C2CC3(CC3C(=O)[O-])C2)CC(C)O1	REAL300004302118	1	54	0.0	-72.91	389.72	7.92	-64.99
CC1C[NH+](C(C)(C)CNC(=O)[C@H]2C[C@@H](C(=O)[O-])C2)CC(C)O1	REAL300004302119	1	50	0.0	-73.62	364.79	6.55	-67.07
CC(C)[C@@]1(C(=O)[O-])C[C@@H]1C(=O)NCC(C)(C)[NH+]1CC(C)OC(C)C1	REAL300004302120	1	56	0.0	-76.07	402.91	8.56	-67.51
CC1=CC=C(C(=O)[O-])C=C1C(=O)NCC(C)(C)[NH+]1CC(C)OC(C)C1	REAL300004302121	1	53	0.0	-55.88	381.61	8.15	-47.73
CC1C[NH+](C(C)(C)CNC(=O)C2CC(C)(C(=O)[O-])C2)CC(C)O1	REAL300004302122	1	53	0.0	-60.23	374.93	6.91	-53.32
CC1C[NH+](C(C)(C)CNC(=O)C2=C(C(=O)[O-])SC=C2)CC(C)O1	REAL300004302123	1	47	0.0	-76.08	354.02	7.42	-68.66
CC1C[NH+](C(C)(C)CNC(=O)C2=CC(C(=O)[O-])=NN2)CC(C)O1	REAL300004302124	1	47	0.0	-75.96	349.45	3.90	-72.06
CC1=C(C(=O)[O-])C=NC=C1C(=O)NCC(C)(C)[NH+]1CC(C)OC(C)C1	REAL300004302125	1	52	0.0	-71.94	371.25	6.26	-65.68
CCCC(C(=O)[O-])C(=O)NCC(C)(C)[NH+]1CC(C)OC(C)C1	REAL300004302126	1	52	0.0	-50.68	372.05	6.72	-43.96
CC1=CC(C(=O)[O-])=CC=C1C(=O)NCC(C)(C)[NH+]1CC(C)OC(C)C1	REAL300004302127	1	53	0.0	-72.07	381.60	8.17	-63.90
CC1C[NH+](C(C)(C)CNC(=O)C2=CC=C(C(=O)[O-])C=C2Cl)CC(C)O1	REAL300004302128	1	50	0.0	-70.96	378.07	8.00	-62.96
CC1C[NH+](C(C)(C)CNC(=O)C2CC3(CC(C(=O)[O-])C3)C2)CC(C)O1	REAL300004302129	1	57	0.0	-75.26	413.58	8.39	-66.87
COC1=CC(C(=O)[O-])=NC(C(=O)NCC(C)(C)[NH+]2CC(C)OC(C)C2)=C1	REAL300004302130	1	53	0.0	-51.26	393.44	5.07	-46.19
CC1C[NH+](C(C)(C)CNC(=O)C2=CC=C(C(=O)[O-])N2C)CC(C)O1	REAL300004302131	1	51	0.0	-71.69	368.20	6.70	-64.99
CC1C[NH+](C(C)(C)CNC(=O)C2(C(=O)[O-])CC=CC2)CC(C)O1	REAL300004302132	1	51	0.0	-50.64	369.12	7.08	-43.56
CC1C[NH+](C(C)(C)CNC(=O)C2=CC=C(CCC(=O)[O-])C=C2)CC(C)O1	REAL300004302133	1	56	0.0	-71.65	409.17	9.05	-62.60
CC1=NNC(C(=O)NCC(C)(C)[NH+]2CC(C)OC(C)C2)=C1C(=O)[O-]	REAL300004302134	1	50	0.0	-72.03	361.13	5.31	-66.72
CC1C[NH+](C(C)(C)CNC(=O)CC2(CC(=O)[O-])CC2)CC(C)O1	REAL300004302135	1	53	0.0	-62.73	377.14	7.24	-55.49
CC1C[NH+](C(C)(C)CNC(=O)C2CC3(C2)C(C(=O)[O-])C3(F)F)CC(C)O1	REAL300004302136	1	54	0.0	-69.63	399.84	7.99	-61.64
CC1C[NH+](C(C)(C)CNC(=O)C2=CSC(C(=O)[O-])=N2)CC(C)O1	REAL300004302137	1	46	0.0	-51.08	355.60	4.67	-46.41
COC(C(=O)[O-])C(=O)NCC(C)(C)[NH+]1CC(C)OC(C)C1	REAL300004302138	1	47	0.0	-48.98	341.79	5.21	-43.77
CC1C[NH+](C(C)(C)CNC(=O)[C@@]2(C)C[C@H]2C(=O)[O-])CC(C)O1	REAL300004302139	1	50	0.0	-72.11	367.67	6.48	-65.63
CC1=C(C(=O)NCC(C)(C)[NH+]2CC(C)OC(C)C2)C=C(C(=O)[O-])S1	REAL300004302140	1	50	0.0	-57.71	374.83	7.33	-50.38
COC1=CC(C(=O)[O-])=C(Cl)C(C(=O)NCC(C)(C)[NH+]2CC(C)OC(C)C2)=C1	REAL300004302142	1	54	0.0	-74.53	403.29	7.17	-67.36
CC1=C(C(=O)[O-])C=CC(F)=C1C(=O)NCC(C)(C)[NH+]1CC(C)OC(C)C1	REAL300004302143	1	53	0.0	-61.37	391.39	7.81	-53.56
CC1C[NH+](C(C)(C)CNC(=O)CCC2=CC=CN=C2C(=O)[O-])CC(C)O1	REAL300004302145	1	55	0.0	-66.89	405.93	6.98	-59.91
CC1C[NH+](C(C)(C)CNC(=O)C23CC(C(=O)[O-])(C2)CO3)CC(C)O1	REAL300004302146	1	52	0.0	-63.68	376.25	5.06	-58.62
CC1C[NH+](C(C)(C)CNC(=O)/C=C/C2=CC=C(C(=O)[O-])C=C2)CC(C)O1	REAL300004302147	0	54	0.0	-76.83	400.11	8.68	-68.15
CC1CC1(C(=O)[O-])C(=O)NCC(C)(C)[NH+]1CC(C)OC(C)C1	REAL300004302148	1	50	0.0	-41.81	356.52	6.67	-35.14
CC1C[NH+](C(C)(C)CNC(=O)C2(C(=O)[O-])CC3(CCC3)C2)CC(C)O1	REAL300004302149	1	57	0.0	-41.25	403.78	8.24	-33.01
CC1C[NH+](C(C)(C)CNC(=O)C2=C(C(=O)[O-])C=NN2C)CC(C)O1	REAL300004302150	1	50	0.0	-61.75	371.92	4.92	-56.83
CC1C[NH+](C(C)(C)CNC(=O)C2=CC3=C(N2)C(C(=O)[O-])=CS3)CC(C)O1	REAL300004302151	1	51	0.0	-59.21	390.76	6.50	-52.71
CC1C[NH+](C(C)(C)CNC(=O)C2=CC3=C(C=C(C(=O)[O-])S3)N2)CC(C)O1	REAL300004302152	1	51	0.0	-73.71	391.29	6.65	-67.06
CC1C[NH+](C(C)(C)CNC(=O)C2=CC3=C(N2)C(C(=O)[O-])=CO3)CC(C)O1	REAL300004302153	1	51	0.0	-61.53	382.11	5.64	-55.89
CC1=C(C(=O)[O-])C=CC=C1C(=O)NCC(C)(C)[NH+]1CC(C)OC(C)C1	REAL300004302154	1	53	0.0	-79.37	375.81	8.10	-71.27
CC1C[NH+](C(C)(C)CNC(=O)C=CC2=CC=C(C(=O)[O-])N=C2)CC(C)O1	REAL300004302155	0	53	0.0	-78.44	402.60	6.92	-71.52
C=C1CCC1(C(=O)[O-])C(=O)NCC(C)(C)[NH+]1CC(C)OC(C)C1	REAL300004302156	1	51	0.0	-44.24	365.77	6.96	-37.28
CC1C[NH+](C(C)(C)CNC(=O)[C@@H]2[C@H]3CC[C@H](O3)[C@@H]2C(=O)[O-])CC(C)O1	REAL300004302158	1	55	0.0	-63.42	392.58	5.83	-57.59
CC1C[NH+](C(C)(C)CNC(=O)C2=CC=CC3=C(C(=O)[O-])C=CC=C23)CC(C)O1	REAL300004302159	1	56	0.0	-80.12	401.58	9.56	-70.56
CC(C)[C@]1(C(=O)NCC(C)(C)[NH+]2CC(C)OC(C)C2)C[C@H]1C(=O)[O-]	REAL300004302160	1	56	0.0	-57.52	394.64	7.49	-50.03
CC1=CC(C(=O)[O-])=CC=C1CC(=O)NCC(C)(C)[NH+]1CC(C)OC(C)C1	REAL300004302161	0	56	0.0	-86.68	406.97	8.63	-78.05
CC1C[NH+](C(C)(C)CNC(=O)CC2=CC(C(=O)[O-])=CS2)CC(C)O1	REAL300004302162	1	50	0.0	-79.29	381.80	7.30	-71.99
CC1C[NH+](C(C)(C)CNC(=O)CC2=CC=C(C(=O)[O-])C(F)=C2)CC(C)O1	REAL300004302163	0	53	0.0	-87.94	395.15	8.21	-79.73
CC1C[NH+](C(C)(C)CNC(=O)[C@H]2[C@@H](C(=O)[O-])C2(C)C)CC(C)O1	REAL300004302164	1	53	0.0	-63.70	372.23	7.04	-56.66
CC1C[NH+](C(C)(C)CNC(=O)C2=C3CCCCC3=C(C(=O)[O-])S2)CC(C)O1	REAL300004302165	1	57	0.0	-62.70	414.59	9.02	-53.68
CC1C[NH+](C(C)(C)CNC(=O)C23CCC(C(=O)[O-])(CC2)CC3)CC(C)O1	REAL300004302166	1	60	0.0	-74.93	416.21	8.44	-66.49
CN(CC1=NN=C2CCCN12)C(=O)C[N@@H+]1CCCC(C(=O)[O-])C1	REAL300004302234	0	46	0.0	-58.67	346.81	8.97	-49.70
CN(CC1=NN=C2CCCN12)C(=O)C[N@H+]1CCCC(C(=O)[O-])C1	REAL300004302234	1	46	0.0	-57.83	352.97	8.95	-48.88
CC(CCC1=CC=C(O)C=C1)NC(=O)C[N@@H+]1CCCC(C(=O)[O-])C1	REAL300004302352	0	50	0.0	-51.58	389.83	7.10	-44.48
CC(CCC1=CC=C(O)C=C1)NC(=O)C[N@H+]1CCCC(C(=O)[O-])C1	REAL300004302352	1	50	0.0	-50.67	384.34	7.14	-43.53
O=C([O-])C1CCC[N@@H+](CC(=O)N2CCC(CCC3=CC=C(O)C=C3)CC2)C1	REAL300004302478	0	57	0.0	-51.10	419.73	9.71	-41.39
O=C([O-])C1CCC[N@H+](CC(=O)N2CCC(CCC3=CC=C(O)C=C3)CC2)C1	REAL300004302478	1	57	0.0	-46.62	418.54	9.24	-37.38
O=C([O-])C1CCC[N@H+](CC(=O)N2CCC(C3=NC4=CC=CC=C4N3)CC2)C1	REAL300004302604	0	53	0.0	-51.79	392.29	9.27	-42.52
O=C([O-])C1CCC[N@@H+](CC(=O)N2CCC(C3=NC4=CC=CC=C4N3)CC2)C1	REAL300004302604	1	53	0.0	-55.23	399.79	9.77	-45.46
CC1=NC(CN2CCN(C(=O)C[N@@H+]3CCCC(C(=O)[O-])C3)CC2)=CS1	REAL300004302732	0	51	0.0	-48.40	394.12	6.26	-42.14
CC1=NC(CN2CCN(C(=O)C[N@H+]3CCCC(C(=O)[O-])C3)CC2)=CS1	REAL300004302732	1	51	0.0	-46.02	387.61	6.31	-39.71
O=C(C[N@H+]1CCCC(C(=O)[O-])C1)NCC1=NN=C2CCCN12	REAL300004302823	0	43	0.0	-56.34	337.29	6.91	-49.43
O=C(C[N@@H+]1CCCC(C(=O)[O-])C1)NCC1=NN=C2CCCN12	REAL300004302823	1	43	0.0	-52.82	331.10	6.89	-45.93
O=C([O-])C1CCC[N@H+](CC(=O)NCC2=CC=C(N3C=CN=C3)N=C2)C1	REAL300004302933	0	46	0.0	-57.10	369.74	9.07	-48.03
O=C([O-])C1CCC[N@@H+](CC(=O)NCC2=CC=C(N3C=CN=C3)N=C2)C1	REAL300004302933	1	46	0.0	-54.97	363.53	9.06	-45.91
O=C([O-])C1CCC[N@H+](CC(=O)NC2=CC=C(N3CCCC3)N=C2)C1	REAL300004303061	1	48	0.0	-51.68	358.76	7.24	-44.44
O=C([O-])C1CCC[N@@H+](CC(=O)NC2=CC=C(N3CCCC3)N=C2)C1	REAL300004303061	1	48	0.0	-49.91	357.91	6.80	-43.11
O=C([O-])C1CCC[N@H+](CC(=O)N2CCCC(C3=NN=C4CCCCCN43)C2)C1	REAL300004303237	0	59	0.0	-52.87	418.10	10.68	-42.19
O=C([O-])C1CCC[N@@H+](CC(=O)N2CCCC(C3=NN=C4CCCCCN43)C2)C1	REAL300004303237	1	59	0.0	-56.72	425.57	11.15	-45.57
CN1N=CC2=C(N3CCN(C(=O)C[N@@H+]4CCCC(C(=O)[O-])C4)CC3)N=CN=C21	REAL300004303382	0	53	0.0	-56.36	401.88	8.40	-47.96
CN1N=CC2=C(N3CCN(C(=O)C[N@H+]4CCCC(C(=O)[O-])C4)CC3)N=CN=C21	REAL300004303382	1	53	0.0	-51.62	394.34	7.94	-43.68
O=C([O-])C1CCC[N@H+](CC(=O)NC2=CC=C(N3CCCCC3)N=C2)C1	REAL300004303503	1	51	0.0	-51.02	375.53	8.00	-43.02
O=C([O-])C1CCC[N@@H+](CC(=O)NC2=CC=C(N3CCCCC3)N=C2)C1	REAL300004303503	1	51	0.0	-49.58	374.68	7.56	-42.02
O=C([O-])C1CCC[N@H+](CC(=O)N2CC=C(C3=CN=C4NC=CC=C34)CC2)C1	REAL300004303626	0	51	0.0	-58.91	394.96	10.46	-48.45
O=C([O-])C1CCC[N@@H+](CC(=O)N2CC=C(C3=CN=C4NC=CC=C34)CC2)C1	REAL300004303626	1	51	0.0	-58.44	395.04	10.45	-47.99
O=C([O-])COC1=CC=CC(C(=O)NC2CC[NH+](C3CC3)CC2)=C1	REAL300004303672	0	45	0.0	-79.60	352.07	8.19	-71.41
CC(SC1=CC=CC=C1C(=O)NC1CC[NH+](C2CC2)CC1)C(=O)[O-]	REAL300004303673	0	48	0.0	-78.57	373.73	9.69	-68.88
CCOC1=CC(C(=O)NC2CC[NH+](C3CC3)CC2)=CC=C1OCC(=O)[O-]	REAL300004303674	0	52	0.0	-78.49	407.49	9.09	-69.40
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CC1=C(C(=O)[O-])C=NN1C1=CC=C(C(=O)NC2CC[NH+](C3CC3)CC2)C=C1	REAL300004303680	0	51	0.0	-78.61	400.40	9.70	-68.91
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O=C([O-])C1=CC=CC=C1CCC(=O)NC1CC[NH+](C2CC2)CC1	REAL300004303682	0	47	0.0	-70.10	358.40	9.13	-60.97
CC1=CC(C(=O)NC2CC[NH+](C3CC3)CC2)=CC(C)=C1OCC(=O)[O-]	REAL300004303683	0	51	0.0	-75.91	393.78	9.67	-66.24
O=C([O-])C1=CC(CC(=O)NC2CC[NH+](C3CC3)CC2)=CC=C1	REAL300004303684	0	44	0.0	-81.40	345.66	8.58	-72.82
O=C([O-])C1=CC=C(C(=O)NC2CC[NH+](C3CC3)CC2)C(F)=C1	REAL300004303685	0	41	0.0	-73.49	329.93	8.20	-65.29
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CC1=NC(C(=O)NC2CC[NH+](C3CC3)CC2)=CC=C1C(=O)[O-]	REAL300004303687	0	43	0.0	-64.65	334.66	6.71	-57.94
O=C([O-])C1=CC(Br)=CC(C(=O)NC2CC[NH+](C3CC3)CC2)=C1	REAL300004303688	0	41	0.0	-75.17	346.71	8.74	-66.43
O=C([O-])CC1=CC=CC(C(=O)NC2CC[NH+](C3CC3)CC2)=C1	REAL300004303689	0	44	0.0	-75.95	347.61	8.89	-67.06
O=C([O-])C1=CC=CC=C1C1=CC=CC=C1C(=O)NC1CC[NH+](C2CC2)CC1	REAL300004303690	0	51	0.0	-69.16	387.05	11.29	-57.87
CC1=COC(CC(=O)[O-])=C1C(=O)NC1CC[NH+](C2CC2)CC1	REAL300004303691	0	44	0.0	-74.27	350.28	7.46	-66.81
O=C(CC1CCC(C(=O)[O-])CC1)NC1CC[NH+](C2CC2)CC1	REAL300004303692	0	50	0.0	-76.98	370.22	9.06	-67.92
O=C([O-])C12CCC(C(=O)NC3CC[NH+](C4CC4)CC3)(CC1)C2	REAL300004303693	0	48	0.0	-80.88	354.87	8.30	-72.58
O=C([O-])C12CCC(C(=O)NC3CC[NH+](C4CC4)CC3)(CC1)CC2	REAL300004303694	0	51	0.0	-75.69	364.53	8.83	-66.86
O=C([O-])C1=C2N=CC=C(C(=O)NC3CC[NH+](C4CC4)CC3)N2N=C1	REAL300004303695	0	43	0.0	-75.89	342.85	7.22	-68.67
O=C([O-])CC1=C(C(=O)NC2CC[NH+](C3CC3)CC2)NC2=CC=CC=C21	REAL300004303696	0	48	0.0	-80.42	373.12	8.63	-71.79
O=C([O-])C1=CC=C2CCCC(CC(=O)NC3CC[NH+](C4CC4)CC3)C2=C1	REAL300004303697	0	54	0.0	-72.92	399.89	10.81	-62.11
O=C([O-])C=CC1=CC=C(C(=O)NC2CC[NH+](C3CC3)CC2)O1	REAL300004303698	0	42	0.0	-66.51	340.54	7.51	-59.00
O=C([O-])C1(C(=O)NC2CC[NH+](C3CC3)CC2)CC2(CCC2)C1	REAL300004303699	0	48	0.0	-58.51	356.68	8.64	-49.87
O=C([O-])COC1=CC=C(C(=O)NC2CC[NH+](C3CC3)CC2)C=C1	REAL300004303700	0	45	0.0	-73.47	351.99	8.22	-65.25
O=C([O-])C1=NN(C2=CC=CC=C2)C(C(=O)NC2CC[NH+](C3CC3)CC2)C1	REAL300004303701	0	50	0.0	-82.14	393.74	8.68	-73.46
O=C([O-])CC1=CC=C(C(=O)NC2CC[NH+](C3CC3)CC2)C=C1	REAL300004303702	0	44	0.0	-70.53	343.17	8.69	-61.84
O=C([O-])C=CC1=CC=C(C(=O)NC2CC[NH+](C3CC3)CC2)C=C1	REAL300004303703	0	45	0.0	-75.26	353.06	9.21	-66.05
O=C(C=CC1=CC(C(=O)[O-])=CO1)NC1CC[NH+](C2CC2)CC1	REAL300004303704	0	42	0.0	-73.20	344.49	7.58	-65.62
O=C([O-])CCC1=CC=CC=C1C(=O)NC1CC[NH+](C2CC2)CC1	REAL300004303705	0	47	0.0	-77.08	356.35	9.46	-67.62
O=C([O-])C1=C(COCC(=O)NC2CC[NH+](C3CC3)CC2)OC=N1	REAL300004303706	0	44	0.0	-82.18	353.77	3.66	-78.52
O=C(C=CC1=CC=C(C(=O)[O-])O1)NC1CC[NH+](C2CC2)CC1	REAL300004303707	0	42	0.0	-69.87	346.03	7.93	-61.94
CC1=CC=C(C(=O)NC2CC[NH+](C3CC3)CC2)C=C1C(=O)[O-]	REAL300004303708	0	44	0.0	-82.13	336.98	8.46	-73.67
CC1=NC=C(C(=O)[O-])C=C1C(=O)NC1CC[NH+](C2CC2)CC1	REAL300004303709	0	43	0.0	-61.74	332.46	6.78	-54.96
O=C([O-])C1=NN(CCCC(=O)NC2CC[NH+](C3CC3)CC2)C=C1	REAL300004303710	0	47	0.0	-90.06	370.67	7.45	-82.61
O=C([O-])CC[C@@H]1CC[C@H](C(=O)NC2CC[NH+](C3CC3)CC2)O1	REAL300004303711	0	48	0.0	-79.89	364.80	7.86	-72.03
O=C(CC[C@@H]1C[C@H](C(=O)[O-])CO1)NC1CC[NH+](C2CC2)CC1	REAL300004303712	0	48	0.0	-72.30	368.22	6.90	-65.40
O=C([O-])[C@H]1C2C=CC(CC2)[C@H]1C(=O)NC1CC[NH+](C2CC2)CC1	REAL300004303713	0	49	0.0	-62.64	356.84	9.30	-53.34
O=C(CN1CCCC(C(=O)[O-])C1)NC1CC[NH+](C2CC2)CC1	REAL300004303714	1	49	0.0	-74.45	355.15	5.60	-68.85
O=C([O-])C1(C(=O)NC2CC[NH+](C3CC3)CC2)CC1C1=CC=CC=C1	REAL300004303715	0	48	0.0	-52.93	360.92	9.74	-43.19
O=C([O-])CC1=C(C(=O)NC2CC[NH+](C3CC3)CC2)NC2=CC=CC=C21	REAL300004303716	0	48	0.0	-80.42	373.12	8.63	-71.79
O=C([O-])C1=CN(CC(=O)NC2CC[NH+](C3CC3)CC2)C2=CC=CC=C12	REAL300004303717	0	48	0.0	-92.28	379.02	10.04	-82.24
CC1=CC=C(C(=O)[O-])C=C1C(=O)NC1CC[NH+](C2CC2)CC1	REAL300004303718	0	44	0.0	-63.39	337.02	8.60	-54.79
CC1=C(C(=O)[O-])C=NC=C1C(=O)NC1CC[NH+](C2CC2)CC1	REAL300004303719	0	43	0.0	-73.28	326.65	6.69	-66.59
CC1=CC(C(=O)[O-])=CC=C1C(=O)NC1CC[NH+](C2CC2)CC1	REAL300004303720	0	44	0.0	-74.34	337.01	8.59	-65.75
O=C([O-])C1=CC=C(C(=O)NC2CC[NH+](C3CC3)CC2)C(Cl)=C1	REAL300004303721	0	41	0.0	-72.05	337.88	8.64	-63.41
O=C([O-])C1CC2(C1)CC(C(=O)NC1CC[NH+](C3CC3)CC1)C2	REAL300004303722	0	48	0.0	-74.27	366.40	8.97	-65.30
COC1=CC(C(=O)[O-])=NC(C(=O)NC2CC[NH+](C3CC3)CC2)=C1	REAL300004303723	0	44	0.0	-60.32	348.84	5.52	-54.80
O=C([O-])CCC1=CC=C(C(=O)NC2CC[NH+](C3CC3)CC2)C=C1	REAL300004303724	0	47	0.0	-72.66	364.57	9.50	-63.16
O=C([O-])C1C(F)(F)C12CC(C(=O)NC1CC[NH+](C3CC3)CC1)C2	REAL300004303725	0	45	0.0	-75.86	350.58	9.10	-66.76
CC1=C(C(=O)NC2CC[NH+](C3CC3)CC2)C=C(C(=O)[O-])S1	REAL300004303726	0	41	0.0	-64.21	331.41	7.78	-56.43
O=C([O-])C1=CC2=C(S1)SC(C(=O)NC1CC[NH+](C3CC3)CC1)=C2	REAL300004303727	0	41	0.0	-74.62	350.79	8.50	-66.12
COC1=CC(C(=O)[O-])=C(Cl)C(C(=O)NC2CC[NH+](C3CC3)CC2)=C1	REAL300004303728	0	45	0.0	-75.34	363.13	7.81	-67.53
CC1=C(C(=O)[O-])C=CC(F)=C1C(=O)NC1CC[NH+](C2CC2)CC1	REAL300004303729	0	44	0.0	-66.62	353.20	8.52	-58.10
O=C([O-])C1=C2C=C(C(=O)NC3CC[NH+](C4CC4)CC3)SC2=CC=C1	REAL300004303730	0	44	0.0	-81.28	356.16	9.19	-72.09
O=C([O-])C1=NC=CC=C1CCC(=O)NC1CC[NH+](C2CC2)CC1	REAL300004303731	0	46	0.0	-72.68	354.56	7.38	-65.30
O=C([O-])C1=CC=C(/C=C/C(=O)NC2CC[NH+](C3CC3)CC2)C=C1	REAL300004303732	0	45	0.0	-76.81	359.94	9.31	-67.50
O=C([O-])C1(C(=O)NC2CC[NH+](C3CC3)CC2)CC2(CCC2)C1	REAL300004303733	0	48	0.0	-58.51	356.68	8.64	-49.87
O=C([O-])C1=CSC2=C1NC(C(=O)NC1CC[NH+](C3CC3)CC1)=C2	REAL300004303734	0	42	0.0	-64.88	350.57	7.14	-57.74
O=C([O-])C1=CC2=C(C=C(C(=O)NC3CC[NH+](C4CC4)CC3)N2)S1	REAL300004303735	0	42	0.0	-75.46	346.34	7.08	-68.38
O=C([O-])C1=COC2=C1NC(C(=O)NC1CC[NH+](C3CC3)CC1)=C2	REAL300004303736	0	42	0.0	-66.92	337.51	6.07	-60.85
CC1=C(C(=O)[O-])C=CC=C1C(=O)NC1CC[NH+](C2CC2)CC1	REAL300004303737	0	44	0.0	-80.02	331.14	8.48	-71.54
O=C([O-])C1=CC=C(C=CC(=O)NC2CC[NH+](C3CC3)CC2)C=N1	REAL300004303738	0	44	0.0	-78.67	351.28	7.33	-71.34
O=C([O-])[C@H]1[C@@H]2CC[C@@H](O2)[C@H]1C(=O)NC1CC[NH+](C2CC2)CC1	REAL300004303739	0	46	0.0	-66.91	341.28	6.22	-60.69
O=C([O-])C1=CC=CC2=C(C(=O)NC3CC[NH+](C4CC4)CC3)C=CC=C12	REAL300004303740	0	47	0.0	-80.61	356.98	9.99	-70.62
CC1=CC(C(=O)[O-])=CC=C1CC(=O)NC1CC[NH+](C2CC2)CC1	REAL300004303741	0	47	0.0	-84.65	362.37	9.05	-75.60
O=C([O-])C1=CSC(CC(=O)NC2CC[NH+](C3CC3)CC2)=C1	REAL300004303742	0	41	0.0	-79.71	337.21	7.73	-71.98
O=C([O-])C1=CC=C(CC(=O)NC2CC[NH+](C3CC3)CC2)C=C1F	REAL300004303743	0	44	0.0	-85.83	350.20	8.61	-77.22
O=C([O-])C1=C2CCCCC2=C(C(=O)NC2CC[NH+](C3CC3)CC2)S1	REAL300004303744	0	48	0.0	-68.24	369.99	9.45	-58.79
O=C([O-])C12CCC(C(=O)NC3CC[NH+](C4CC4)CC3)(CC1)CC2	REAL300004303745	0	51	0.0	-75.69	364.53	8.83	-66.86
O=C([O-])C1CCC[N@H+](CC(=O)NC2=CC=CC(Cl)=C2N2CCOCC2)C1	REAL300004303810	1	50	0.0	-47.44	379.39	6.90	-40.54
O=C([O-])C1CCC[N@@H+](CC(=O)NC2=CC=CC(Cl)=C2N2CCOCC2)C1	REAL300004303810	1	50	0.0	-48.08	377.17	6.57	-41.51
C[NH+]1CCN(C2=CC=C(CNC(=O)C3=CC=C(C(=O)[O-])C=C3)C=N2)CC1	REAL300004303844	0	48	0.0	-76.20	384.85	7.66	-68.54
C[NH+]1CCN(C2=CC=C(CNC(=O)C3=CC=CC(OCC(=O)[O-])=C3)C=N2)CC1	REAL300004303845	0	52	0.0	-84.75	415.94	7.93	-76.82
C[NH+]1CCN(C2=CC=C(CNC(=O)C3=CC=CC(C(=O)[O-])=C3)C=N2)CC1	REAL300004303846	0	48	0.0	-87.72	384.87	7.65	-80.07
C[NH+]1CCN(C2=CC=C(CNC(=O)C3=CC=C(C(=O)[O-])S3)C=N2)CC1	REAL300004303847	0	45	0.0	-70.28	379.15	6.81	-63.47
C[NH+]1CCN(C2=CC=C(CNC(=O)C3=CC=CC(C(=O)[O-])=N3)C=N2)CC1	REAL300004303848	0	47	0.0	-67.29	382.97	5.93	-61.36
C[NH+]1CCN(C2=CC=C(CNC(=O)CCC3=CC=C(C(=O)[O-])C=C3)C=N2)CC1	REAL300004303849	0	54	0.0	-81.26	430.92	9.15	-72.11
C[NH+]1CCN(C2=CC=C(CNC(=O)C3=CC=NC(C(=O)[O-])=C3)C=N2)CC1	REAL300004303850	0	47	0.0	-88.98	380.95	5.90	-83.08
C[NH+]1CCN(C2=CC=C(CNC(=O)C=CC3=CC=C(C(=O)[O-])C=C3)C=N2)CC1	REAL300004303851	0	52	0.0	-80.56	419.37	8.84	-71.72
C[NH+]1CCN(C2=CC=C(CNC(=O)C3=CC(C(=O)[O-])=CC([N+](=O)[O-])=C3)C=N2)CC1	REAL300004303852	0	50	0.0	-76.32	413.02	8.31	-68.01
C[NH+]1CCN(C2=CC=C(CNC(=O)C3=CC(C(=O)[O-])=CC([N+](=O)[O-])=C3)C=N2)CC1	REAL300004303853	0	50	0.0	-76.32	413.02	8.31	-68.01
C[NH+]1CCN(C2=CC=C(CNC(=O)C3=CC=C(C(=O)[O-])O3)C=N2)CC1	REAL300004303854	0	45	0.0	-66.45	371.29	6.05	-60.40
C[NH+]1CCN(C2=CC=C(CNC(=O)CCC3=CC=CC=C3C(=O)[O-])C=N2)CC1	REAL300004303855	0	54	0.0	-78.39	422.38	8.88	-69.51
C[NH+]1CCN(C2=CC=C(CNC(=O)CC3=CC=CC(C(=O)[O-])=C3)C=N2)CC1	REAL300004303856	0	51	0.0	-87.93	409.53	8.33	-79.60
C[NH+]1CCN(C2=CC=C(CNC(=O)C3(C(=O)[O-])CC3)C=N2)CC1	REAL300004303857	0	45	0.0	-64.39	357.51	6.16	-58.23
C[NH+]1CCN(C2=CC=C(CNC(=O)C3(C(=O)[O-])CC3)C=N2)CC1	REAL300004303858	0	45	0.0	-64.39	357.51	6.16	-58.23
C[NH+]1CCN(C2=CC=C(CNC(=O)C3CCCC(C(=O)[O-])C3)C=N2)CC1	REAL300004303859	0	54	0.0	-87.68	403.92	7.71	-79.97
C[NH+]1CCN(C2=CC=C(CNC(=O)C3=CC=C(C(=O)[O-])N=C3)C=N2)CC1	REAL300004303860	0	47	0.0	-75.86	380.74	5.88	-69.98
C[NH+]1CCN(C2=CC=C(CNC(=O)C3=CC=C(C(=O)[O-])C=N3)C=N2)CC1	REAL300004303861	0	47	0.0	-68.32	382.27	5.92	-62.40
C[NH+]1CCN(C2=CC=C(CNC(=O)CC(C)(C)CC(=O)[O-])C=N2)CC1	REAL300004303862	0	53	0.0	-77.80	394.02	7.09	-70.71
C[NH+]1CCN(C2=CC=C(CNC(=O)C3=CC=C(C(=O)[O-])C=C3F)C=N2)CC1	REAL300004303863	0	48	0.0	-76.41	389.38	7.73	-68.68
C[NH+]1CCN(C2=CC=C(CNC(=O)C3=CN=C(C(=O)[O-])C=N3)C=N2)CC1	REAL300004303864	0	46	0.0	-70.34	377.85	4.06	-66.28
C[NH+]1CCN(C2=CC=C(CNC(=O)[C@H]3CC[C@H](C(=O)[O-])CC3)C=N2)CC1	REAL300004303865	0	54	0.0	-76.66	409.66	7.87	-68.79
C[NH+]1CCN(C2=CC=C(CNC(=O)C3CCC(C(=O)[O-])CC3)C=N2)CC1	REAL300004303866	0	54	0.0	-85.96	404.46	7.74	-78.22
C[NH+]1CCN(C2=CC=C(CNC(=O)CC3=CC=C(C(=O)[O-])C=C3)C=N2)CC1	REAL300004303867	0	51	0.0	-89.10	409.52	8.34	-80.76
C[NH+]1CCN(C2=CC=C(CNC(=O)CN3C=C(C(=O)[O-])N=N3)C=N2)CC1	REAL300004303868	0	47	0.0	-91.01	386.67	4.31	-86.70
CC1=NC(C(=O)NCC2=CC=C(N3CC[NH+](C)CC3)N=C2)=CC=C1C(=O)[O-]	REAL300004303869	0	50	0.0	-68.35	398.52	6.43	-61.92
C[NH+]1CCN(C2=CC=C(CNC(=O)C3=CC=C(C(=O)[O-])C=C3)C=N2)CC1	REAL300004303870	0	48	0.0	-76.20	384.85	7.66	-68.54
C[NH+]1CCN(C2=CC=C(CNC(=O)[C@H]3CC[C@@H](C(=O)[O-])C3)C=N2)CC1	REAL300004303871	0	51	0.0	-84.55	392.15	7.26	-77.29
C[NH+]1CCN(C2=CC=C(CNC(=O)C3=CC=CC(CC(=O)[O-])=C3)C=N2)CC1	REAL300004303872	0	51	0.0	-82.09	407.05	8.42	-73.67
C[NH+]1CCN(C2=CC=C(CNC(=O)C3=C(CC(=O)[O-])OC=C3)C=N2)CC1	REAL300004303873	0	48	0.0	-83.95	387.31	6.56	-77.39
CC1=COC(CC(=O)[O-])=C1C(=O)NCC1=CC=C(N2CC[NH+](C)CC2)N=C1	REAL300004303874	0	51	0.0	-83.24	414.15	7.19	-76.05
C[NH+]1CCN(C2=CC=C(CNC(=O)C3=CC(C(=O)[O-])=CC=N3)C=N2)CC1	REAL300004303875	0	47	0.0	-77.64	382.45	5.94	-71.70
C[NH+]1CCN(C2=CC=C(CNC(=O)C34CC(C(=O)[O-])(C3)C4)C=N2)CC1	REAL300004303876	0	49	0.0	-75.87	388.10	7.23	-68.64
C[NH+]1CCN(C2=CC=C(CNC(=O)C3(C(=O)[O-])CCC3)C=N2)CC1	REAL300004303877	0	48	0.0	-66.22	371.65	6.64	-59.58
C[NH+]1CCN(C2=CC=C(CNC(=O)C(C)(C)C(=O)[O-])C=N2)CC1	REAL300004303878	0	47	0.0	-83.26	364.62	6.91	-76.35
C[NH+]1CCN(C2=CC=C(CNC(=O)CC3CCC(C(=O)[O-])CC3)C=N2)CC1	REAL300004303879	0	57	0.0	-84.50	429.66	8.59	-75.91
C[NH+]1CCN(C2=CC=C(CNC(=O)C34CCC(C(=O)[O-])(CC3)C4)C=N2)CC1	REAL300004303880	0	55	0.0	-84.89	418.83	8.05	-76.84
C[NH+]1CCN(C2=CC=C(CNC(=O)C34CCC(C(=O)[O-])(CC3)CC4)C=N2)CC1	REAL300004303881	0	58	0.0	-78.34	428.42	8.55	-69.79
C[NH+]1CCN(C2=CC=C(CNC(=O)CC(C)(C)CC(=O)[O-])C=N2)CC1	REAL300004303882	0	53	0.0	-77.80	394.02	7.09	-70.71
C[NH+]1CCN(C2=CC=C(CNC(=O)CCCC(=O)[O-])C=N2)CC1	REAL300004303883	0	47	0.0	-81.56	371.66	6.26	-75.30
CC(CC(=O)[O-])CC(=O)NCC1=CC=C(N2CC[NH+](C)CC2)N=C1	REAL300004303884	0	50	0.0	-80.17	384.26	6.71	-73.46
C[NH+]1CCN(C2=CC=C(CNC(=O)C3=CC=NC4=C(C(=O)[O-])C=NN43)C=N2)CC1	REAL300004303885	0	50	0.0	-78.24	406.72	6.96	-71.28
C[NH+]1CCN(C2=CC=C(CNC(=O)C3=NOC(C(=O)[O-])=C3)C=N2)CC1	REAL300004303886	0	44	0.0	-67.02	365.72	5.22	-61.80
C[NH+]1CCN(C2=CC=C(CNC(=O)C3(C(=O)[O-])CCCC3)C=N2)CC1	REAL300004303887	0	51	0.0	-69.08	389.01	7.33	-61.75
CC1=C(C(=O)NCC2=CC=C(N3CC[NH+](C)CC3)N=C2)C=C(C(=O)[O-])O1	REAL300004303888	0	48	0.0	-70.43	387.99	6.80	-63.63
CC1=C(C(=O)[O-])OC(C(=O)NCC2=CC=C(N3CC[NH+](C)CC3)N=C2)=C1	REAL300004303889	0	48	0.0	-66.92	389.21	6.63	-60.29
C[NH+]1CCN(C2=CC=C(CNC(=O)CN3C=C(C(=O)[O-])C=N3)C=N2)CC1	REAL300004303890	0	48	0.0	-87.24	391.60	5.80	-81.44
C[NH+]1CCN(C2=CC=C(CNC(=O)C3=CC=C(C=CC(=O)[O-])O3)C=N2)CC1	REAL300004303891	0	49	0.0	-68.23	404.41	7.23	-61.00
C[NH+]1CCN(C2=CC=C(CNC(=O)C3(C(=O)[O-])CC4(CCC4)C3)C=N2)CC1	REAL300004303892	0	55	0.0	-66.21	415.99	8.35	-57.86
C[NH+]1CCN(C2=CC=C(CNC(=O)C3=CC=C(OCC(=O)[O-])C=C3)C=N2)CC1	REAL300004303893	0	52	0.0	-76.24	415.86	7.94	-68.30
C[NH+]1CCN(C2=CC=C(CNC(=O)CCSCC(=O)[O-])C=N2)CC1	REAL300004303894	0	48	0.0	-75.48	394.69	6.85	-68.63
C[NH+]1CCN(C2=CC=C(CNC(=O)C3=CC=C(C(=O)[O-])C=N3)C=N2)CC1	REAL300004303895	0	47	0.0	-68.32	382.27	5.92	-62.40
C[NH+]1CCN(C2=CC=C(CNC(=O)COCC(=O)[O-])C=N2)CC1	REAL300004303896	0	45	0.0	-83.91	363.79	5.51	-78.40
CN1N=C(C(=O)[O-])C=C1C(=O)NCC1=CC=C(N2CC[NH+](C)CC2)N=C1	REAL300004303897	0	48	0.0	-74.52	387.30	5.32	-69.20
C[C@@H]1C[C@H](C(=O)NCC2=CC=C(N3CC[NH+](C)CC3)N=C2)O[C@H]1C(=O)[O-]	REAL300004303898	0	52	0.0	-84.55	407.09	7.17	-77.38
C[NH+]1CCN(C2=CC=C(CNC(=O)C(C)(C)CCC(=O)[O-])C=N2)CC1	REAL300004303899	0	53	0.0	-83.08	402.82	7.20	-75.88
C[NH+]1CCN(C2=CC=C(CNC(=O)C3=CC=C(CC(=O)[O-])C=C3)C=N2)CC1	REAL300004303900	0	51	0.0	-74.55	407.03	8.43	-66.12
C[NH+]1CCN(C2=CC=C(CNC(=O)C3=CC=C(C=CC(=O)[O-])C=C3)C=N2)CC1	REAL300004303901	0	52	0.0	-77.38	416.93	8.95	-68.43
C[NH+]1CCN(C2=CC=C(CNC(=O)C=CC3=CC(C(=O)[O-])=CO3)C=N2)CC1	REAL300004303902	0	49	0.0	-78.15	403.93	7.09	-71.06
C[NH+]1CCN(C2=CC=C(CNC(=O)C3=CC=CC=C3CCC(=O)[O-])C=N2)CC1	REAL300004303903	0	54	0.0	-88.37	419.84	9.19	-79.18
C[NH+]1CCN(C2=CC=C(CNC(=O)COCC3=C(C(=O)[O-])N=CO3)C=N2)CC1	REAL300004303904	0	51	0.0	-89.37	417.62	3.40	-85.97
C[NH+]1CCN(C2=CC=C(CNC(=O)C=CC3=CC=C(C(=O)[O-])O3)C=N2)CC1	REAL300004303905	0	49	0.0	-73.68	405.46	7.45	-66.23
C[NH+]1CCN(C2=CC=C(CNC(=O)[C@H]3CC[C@@H](C(=O)[O-])C3)C=N2)CC1	REAL300004303906	0	51	0.0	-84.55	392.15	7.26	-77.29
CC1=CC=C(C(=O)NCC2=CC=C(N3CC[NH+](C)CC3)N=C2)C=C1C(=O)[O-]	REAL300004303907	0	51	0.0	-87.40	400.85	8.19	-79.21
C[NH+]1CCN(C2=CC=C(CNC(=O)C3=CN=CC(C(=O)[O-])=C3)C=N2)CC1	REAL300004303908	0	47	0.0	-79.02	380.02	5.87	-73.15
CC1=NC=C(C(=O)[O-])C=C1C(=O)NCC1=CC=C(N2CC[NH+](C)CC2)N=C1	REAL300004303909	0	50	0.0	-64.59	396.30	6.52	-58.07
C[NH+]1CCN(C2=CC=C(CNC(=O)CN3C=CC(C(=O)[O-])=N3)C=N2)CC1	REAL300004303910	0	48	0.0	-99.26	390.93	5.82	-93.44
C[NH+]1CCN(C2=CC=C(CNC(=O)CCCN3C=CC(C(=O)[O-])=N3)C=N2)CC1	REAL300004303911	0	54	0.0	-98.84	434.54	7.20	-91.64
C[NH+]1CCN(C2=CC=C(CNC(=O)[C@H]3CC[C@H]3C(=O)[O-])C=N2)CC1	REAL300004303912	0	48	0.0	-74.62	373.25	6.67	-67.95
C[NH+]1CCN(C2=CC=C(CNC(=O)[C@H]3CC[C@@H](CCC(=O)[O-])O3)C=N2)CC1	REAL300004303913	0	55	0.0	-87.07	428.69	7.61	-79.46
C[NH+]1CCN(C2=CC=C(CNC(=O)CC[C@@H]3C[C@H](C(=O)[O-])CO3)C=N2)CC1	REAL300004303914	0	55	0.0	-79.00	427.67	6.45	-72.55
C[NH+]1CCN(C2=CC=C(CNC(=O)[C@H]3CC[C@H]3C(=O)[O-])C=N2)CC1	REAL300004303915	0	48	0.0	-74.62	373.25	6.67	-67.95
C[NH+]1CCN(C2=CC=C(CNC(=O)[C@H]3C[C@H]3C(=O)[O-])C=N2)CC1	REAL300004303916	0	45	0.0	-74.94	359.65	6.09	-68.85
CC1=C(C(=O)NCC2=CC=C(N3CC[NH+](C)CC3)N=C2)OC(C(=O)[O-])=C1	REAL300004303917	0	48	0.0	-66.80	389.10	6.73	-60.07
C[NH+]1CCN(C2=CC=C(CNC(=O)[C@@H]3C4C=CC(CC4)[C@@H]3C(=O)[O-])C=N2)CC1	REAL300004303918	0	56	0.0	-68.52	407.94	9.03	-59.49
CCC(C(=O)[O-])C(=O)NCC1=CC=C(N2CC[NH+](C)CC2)N=C1	REAL300004303919	0	47	0.0	-67.23	369.64	6.10	-61.13
CC(C)C(C(=O)[O-])C(=O)NCC1=CC=C(N2CC[NH+](C)CC2)N=C1	REAL300004303920	0	50	0.0	-64.58	380.30	6.75	-57.83
C[NH+]1CCN(C2=CC=C(CNC(=O)[C@H]3CCCC[C@H]3C(=O)[O-])C=N2)CC1	REAL300004303921	0	54	0.0	-83.89	398.24	8.42	-75.47
CN1CCN(C2=CC=C(CNC(=O)C[N@@H+]3CCCC(C(=O)[O-])C3)C=N2)CC1	REAL300004303922	1	56	0.0	-48.87	417.49	5.48	-43.39
CN1CCN(C2=CC=C(CNC(=O)C[N@H+]3CCCC(C(=O)[O-])C3)C=N2)CC1	REAL300004303922	1	56	0.0	-51.36	423.69	5.50	-45.86
C[NH+]1CCN(C2=CC=C(CNC(=O)[C@@H]3C[C@H]3C(=O)[O-])C=N2)CC1	REAL300004303923	0	45	0.0	-75.89	361.22	6.18	-69.71
C[NH+]1CCN(C2=CC=C(CNC(=O)C3(C(=O)[O-])CC3C3=CC=CC=C3)C=N2)CC1	REAL300004303924	0	55	0.0	-62.35	424.26	9.55	-52.80
C[NH+]1CCN(C2=CC=C(CNC(=O)C3CC4(CC4C(=O)[O-])C3)C=N2)CC1	REAL300004303925	0	52	0.0	-90.11	402.80	8.82	-81.29
C[NH+]1CCN(C2=CC=C(CNC(=O)[C@H]3C[C@@H](C(=O)[O-])C3)C=N2)CC1	REAL300004303926	0	48	0.0	-81.29	377.02	6.66	-74.63
CC(C)[C@@]1(C(=O)[O-])C[C@@H]1C(=O)NCC1=CC=C(N2CC[NH+](C)CC2)N=C1	REAL300004303927	0	54	0.0	-89.33	414.56	8.85	-80.48
CC1=CC=C(C(=O)[O-])C=C1C(=O)NCC1=CC=C(N2CC[NH+](C)CC2)N=C1	REAL300004303928	0	51	0.0	-67.17	400.90	8.33	-58.84
C[NH+]1CCN(C2=CC=C(CNC(=O)C3CC(C)(C(=O)[O-])C3)C=N2)CC1	REAL300004303929	0	51	0.0	-71.12	394.03	7.06	-64.06
C[NH+]1CCN(C2=CC=C(CNC(=O)C3=C(C(=O)[O-])SC=C3)C=N2)CC1	REAL300004303930	0	45	0.0	-89.51	372.63	7.60	-81.91
C[NH+]1CCN(C2=CC=C(CNC(=O)C3=CC(C(=O)[O-])=NN3)C=N2)CC1	REAL300004303931	0	45	0.0	-80.66	368.73	4.07	-76.59
CC1=C(C(=O)[O-])C=NC=C1C(=O)NCC1=CC=C(N2CC[NH+](C)CC2)N=C1	REAL300004303932	0	50	0.0	-76.73	390.53	6.42	-70.31
CCCC(C(=O)[O-])C(=O)NCC1=CC=C(N2CC[NH+](C)CC2)N=C1	REAL300004303933	0	50	0.0	-65.05	385.96	6.94	-58.11
CC1=CC(C(=O)[O-])=CC=C1C(=O)NCC1=CC=C(N2CC[NH+](C)CC2)N=C1	REAL300004303934	0	51	0.0	-76.07	400.88	8.33	-67.74
C[NH+]1CCN(C2=CC=C(CNC(=O)C3=CC=C(C(=O)[O-])C=C3Cl)C=N2)CC1	REAL300004303935	0	48	0.0	-75.07	397.34	8.16	-66.91
C[NH+]1CCN(C2=CC=C(CNC(=O)C3CC4(CC(C(=O)[O-])C4)C3)C=N2)CC1	REAL300004303936	0	55	0.0	-79.62	425.81	8.51	-71.11
COC1=CC(C(=O)[O-])=NC(C(=O)NCC2=CC=C(N3CC[NH+](C)CC3)N=C2)=C1	REAL300004303937	0	51	0.0	-65.20	412.71	5.25	-59.95
CN1C(C(=O)[O-])=CC=C1C(=O)NCC1=CC=C(N2CC[NH+](C)CC2)N=C1	REAL300004303938	0	49	0.0	-77.22	387.47	6.86	-70.36
C[NH+]1CCN(C2=CC=C(CNC(=O)C3(C(=O)[O-])CC=CC3)C=N2)CC1	REAL300004303939	0	49	0.0	-68.52	381.34	7.18	-61.34
C[NH+]1CCN(C2=CC=C(CNC(=O)C3=CC=C(CCC(=O)[O-])C=C3)C=N2)CC1	REAL300004303940	0	54	0.0	-75.88	428.43	9.24	-66.64
CC1=NNC(C(=O)NCC2=CC=C(N3CC[NH+](C)CC3)N=C2)=C1C(=O)[O-]	REAL300004303941	0	48	0.0	-83.26	380.39	5.47	-77.79
C[NH+]1CCN(C2=CC=C(CNC(=O)CC3(CC(=O)[O-])CC3)C=N2)CC1	REAL300004303942	0	51	0.0	-75.19	396.41	7.40	-67.79
C[NH+]1CCN(C2=CC=C(CNC(=O)C3CC4(C3)C(C(=O)[O-])C4(F)F)C=N2)CC1	REAL300004303943	0	52	0.0	-87.04	414.45	8.84	-78.20
C[NH+]1CCN(C2=CC=C(CNC(=O)C3=CSC(C(=O)[O-])=N3)C=N2)CC1	REAL300004303944	0	44	0.0	-64.70	374.52	4.79	-59.91
COC(C(=O)[O-])C(=O)NCC1=CC=C(N2CC[NH+](C)CC2)N=C1	REAL300004303945	0	45	0.0	-69.14	360.90	5.36	-63.78
C[NH+]1CCN(C2=CC=C(CNC(=O)[C@@]3(C)C[C@H]3C(=O)[O-])C=N2)CC1	REAL300004303946	0	48	0.0	-84.72	380.37	6.60	-78.12
CC1=C(C(=O)NCC2=CC=C(N3CC[NH+](C)CC3)N=C2)C=C(C(=O)[O-])S1	REAL300004303947	0	48	0.0	-67.94	394.12	7.49	-60.45
CC1=C(C(=O)[O-])C=CC(F)=C1C(=O)NCC1=CC=C(N2CC[NH+](C)CC2)N=C1	REAL300004303948	0	51	0.0	-70.29	408.79	7.94	-62.35
C[NH+]1CCN(C2=CC=C(CNC(=O)CCC3=CC=CN=C3C(=O)[O-])C=N2)CC1	REAL300004303949	0	53	0.0	-81.90	417.98	7.12	-74.78
C[NH+]1CCN(C2=CC=C(CNC(=O)C34CC(C(=O)[O-])(C3)CO4)C=N2)CC1	REAL300004303950	0	50	0.0	-72.09	394.78	5.24	-66.85
CC(C(=O)[O-])C(=O)NCC1=CC=C(N2CC[NH+](C)CC2)N=C1	REAL300004303951	0	44	0.0	-81.82	347.50	6.29	-75.53
C[NH+]1CCN(C2=CC=C(CNC(=O)/C=C/C3=CC=C(C(=O)[O-])C=C3)C=N2)CC1	REAL300004303952	0	52	0.0	-80.59	419.38	8.84	-71.75
CC1CC1(C(=O)[O-])C(=O)NCC1=CC=C(N2CC[NH+](C)CC2)N=C1	REAL300004303953	0	48	0.0	-63.10	371.91	7.01	-56.09
C[NH+]1CCN(C2=CC=C(CNC(=O)C3(C(=O)[O-])CC4(CCC4)C3)C=N2)CC1	REAL300004303954	0	55	0.0	-66.21	415.99	8.35	-57.86
CN1N=CC(C(=O)[O-])=C1C(=O)NCC1=CC=C(N2CC[NH+](C)CC2)N=C1	REAL300004303955	0	48	0.0	-78.81	390.83	5.08	-73.73
C[NH+]1CCN(C2=CC=C(CNC(=O)C3=CC4=C(N3)C(C(=O)[O-])=CS4)C=N2)CC1	REAL300004303956	0	49	0.0	-68.22	410.03	6.66	-61.56
C[NH+]1CCN(C2=CC=C(CNC(=O)C3=CC4=C(C=C(C(=O)[O-])S4)N3)C=N2)CC1	REAL300004303957	0	49	0.0	-76.48	410.22	6.79	-69.69
C[NH+]1CCN(C2=CC=C(CNC(=O)C3=CC4=C(N3)C(C(=O)[O-])=CO4)C=N2)CC1	REAL300004303958	0	49	0.0	-69.20	401.38	5.80	-63.40
CC1=C(C(=O)[O-])C=CC=C1C(=O)NCC1=CC=C(N2CC[NH+](C)CC2)N=C1	REAL300004303959	0	51	0.0	-84.41	395.01	8.21	-76.20
C[NH+]1CCN(C2=CC=C(CNC(=O)C=CC3=CC=C(C(=O)[O-])N=C3)C=N2)CC1	REAL300004303960	0	51	0.0	-81.81	415.15	7.07	-74.74
C=C1CCC1(C(=O)[O-])C(=O)NCC1=CC=C(N2CC[NH+](C)CC2)N=C1	REAL300004303961	0	49	0.0	-65.60	383.85	7.20	-58.40
C[NH+]1CCN(C2=CC=C(CNC(=O)C3=CC(C(=O)[O-])=CS3)C=N2)CC1	REAL300004303962	0	45	0.0	-82.41	378.08	6.66	-75.75
C[NH+]1CCN(C2=CC=C(CNC(=O)[C@@H]3[C@H]4CC[C@H](O4)[C@@H]3C(=O)[O-])C=N2)CC1	REAL300004303963	0	53	0.0	-83.32	405.15	5.90	-77.42
CC(C)[C@]1(C(=O)NCC2=CC=C(N3CC[NH+](C)CC3)N=C2)C[C@H]1C(=O)[O-]	REAL300004303964	0	54	0.0	-77.39	414.82	7.86	-69.53
CC1=CC(C(=O)[O-])=CC=C1CC(=O)NCC1=CC=C(N2CC[NH+](C)CC2)N=C1	REAL300004303965	0	54	0.0	-90.29	426.23	8.80	-81.49
C[NH+]1CCN(C2=CC=C(CNC(=O)CC3=CC(C(=O)[O-])=CS3)C=N2)CC1	REAL300004303966	0	48	0.0	-86.68	401.07	7.47	-79.21
C[NH+]1CCN(C2=CC=C(CNC(=O)CC3=CC=C(C(=O)[O-])C(F)=C3)C=N2)CC1	REAL300004303967	0	51	0.0	-91.73	414.07	8.37	-83.36
C[NH+]1CCN(C2=CC=C(CNC(=O)[C@H]3[C@@H](C(=O)[O-])C3(C)C)C=N2)CC1	REAL300004303968	0	51	0.0	-79.05	391.52	7.19	-71.86
C[NH+]1CCN(C2=CC=C(CNC(=O)C34CCC(C(=O)[O-])(CC3)CC4)C=N2)CC1	REAL300004303969	0	58	0.0	-78.34	428.42	8.55	-69.79
O=C([O-])C1=CC(N2CCOCC2)=CC=C1NC(=O)C1CC[NH+](C2CC2)CC1	REAL300004305226	0	54	0.0	-60.93	397.68	7.50	-53.43
CC1=[NH+]C=C2CCC(C(=O)NC3=CC=C(N4CCOCC4)C=C3C(=O)[O-])CN21	REAL300004305248	1	52	0.0	-55.89	395.33	7.32	-48.57
C[NH+](C)CC(=O)NC1=CC=C(N2CCOCC2)C=C1C(=O)[O-]	REAL300004305294	1	43	0.0	-55.75	329.08	4.68	-51.07
CC(C(=O)NC1=CC=C(N2CCOCC2)C=C1C(=O)[O-])N1CC[NH+](C)CC1	REAL300004305295	1	55	0.0	-66.19	403.07	4.54	-61.65
C[N@@H+]1CCCC[C@H]1C(=O)NC1=CC=C(N2CCOCC2)C=C1C(=O)[O-]	REAL300004305320	1	50	0.0	-49.74	371.16	6.29	-43.45
C[N@H+]1CCCC[C@H]1C(=O)NC1=CC=C(N2CCOCC2)C=C1C(=O)[O-]	REAL300004305320	1	50	0.0	-54.01	361.00	6.10	-47.91
C[NH+]1CCC(C(=O)NC2=CC=C(N3CCOCC3)C=C2C(=O)[O-])CC1	REAL300004305358	0	50	0.0	-64.42	372.82	6.29	-58.13
O=C([O-])C1=CC(N2CCOCC2)=CC=C1NC(=O)C1=CN2C=[NH+]C=C2C=C1	REAL300004305385	0	45	0.0	-64.88	358.79	8.19	-56.69
C[NH+](C)CC1(C(=O)NC2=CC=C(N3CCOCC3)C=C2C(=O)[O-])CCCCC1	REAL300004305406	0	59	0.0	-59.19	412.75	7.94	-51.25
C[N@H+](CCC(=O)NC1=CC=C(N2CCOCC2)C=C1C(=O)[O-])C1CCCCC1	REAL300004305409	0	59	0.0	-60.37	427.24	8.22	-52.15
C[N@@H+](CCC(=O)NC1=CC=C(N2CCOCC2)C=C1C(=O)[O-])C1CCCCC1	REAL300004305409	1	59	0.0	-58.58	427.01	8.25	-50.33
C[N@@H+]1CCCC1C(=O)NC1=CC=C(N2CCOCC2)C=C1C(=O)[O-]	REAL300004305421	0	47	0.0	-52.08	354.00	5.59	-46.49
C[N@H+]1CCCC1C(=O)NC1=CC=C(N2CCOCC2)C=C1C(=O)[O-]	REAL300004305421	1	47	0.0	-50.49	349.46	5.24	-45.25
C[NH+]1CCC(C(=O)NC2=CC=C(N3CCOCC3)C=C2C(=O)[O-])CC1	REAL300004305460	0	50	0.0	-64.42	372.82	6.29	-58.13
CC1=[NH+]C=CN1CCCC(=O)NC1=CC=C(N2CCOCC2)C=C1C(=O)[O-]	REAL300004305492	1	51	0.0	-60.52	398.41	7.51	-53.01
O=C([O-])C1=CC(N2CCOCC2)=CC=C1NC(=O)CCCC[NH+]1CCOCC1	REAL300004305493	1	57	0.0	-67.96	427.09	6.23	-61.73
C[C@@H](C(=O)NC1=CC=C(N2CCOCC2)C=C1C(=O)[O-])[NH+](C)C	REAL300004305497	0	46	0.0	-52.84	346.39	5.10	-47.74
C[N@@H+]1CCC[C@@H]1C(=O)NC1=CC=C(N2CCOCC2)C=C1C(=O)[O-]	REAL300004305498	0	47	0.0	-51.71	348.00	5.16	-46.55
C[N@H+]1CCC[C@@H]1C(=O)NC1=CC=C(N2CCOCC2)C=C1C(=O)[O-]	REAL300004305498	1	47	0.0	-53.78	352.88	5.67	-48.11
C[C@H](C(=O)NC1=CC=C(N2CCOCC2)C=C1C(=O)[O-])[NH+](C)C	REAL300004305501	0	46	0.0	-53.42	346.03	5.14	-48.28
CCC(C(=O)NC1=CC=C(N2CCOCC2)C=C1C(=O)[O-])[NH+](CC)CC	REAL300004305554	0	55	0.0	-50.84	392.86	7.07	-43.77
CC(C(=O)NC1=CC=C(N2CCOCC2)C=C1C(=O)[O-])[N@H+](C)CC1=CC=CC=C1	REAL300004305556	0	56	0.0	-52.35	422.18	8.68	-43.67
CC(C(=O)NC1=CC=C(N2CCOCC2)C=C1C(=O)[O-])[N@@H+](C)CC1=CC=CC=C1	REAL300004305556	1	56	0.0	-50.99	424.42	8.69	-42.30
C[NH+](C)CC1=CC=C(C(=O)NC2=CC=C(N3CCOCC3)C=C2C(=O)[O-])C=N1	REAL300004305569	0	52	0.0	-70.31	402.95	6.71	-63.60
CCC[NH+](CCC)CCCC(=O)NC1=CC=C(N2CCOCC2)C=C1C(=O)[O-]	REAL300004305571	0	61	0.0	-63.23	451.02	8.85	-54.38
C[N@@H+]1CCOC(C(=O)NC2=CC=C(N3CCOCC3)C=C2C(=O)[O-])C1	REAL300004305572	1	48	0.0	-62.28	365.58	5.00	-57.28
C[N@H+]1CCOC(C(=O)NC2=CC=C(N3CCOCC3)C=C2C(=O)[O-])C1	REAL300004305572	1	48	0.0	-62.27	365.66	5.03	-57.24
CC(C)C1=[NH+]C=CN1CC(=O)NC1=CC=C(N2CCOCC2)C=C1C(=O)[O-]	REAL300004305580	1	51	0.0	-52.70	393.14	7.32	-45.38
C[NH+](C)CC1(C(=O)NC2=CC=C(N3CCOCC3)C=C2C(=O)[O-])CC1	REAL300004305589	0	50	0.0	-60.59	374.42	6.36	-54.23
C[NH+](C)CCCCC(=O)NC1=CC=C(N2CCOCC2)C=C1C(=O)[O-]	REAL300004305593	0	52	0.0	-66.62	394.19	6.76	-59.86
C[NH+](C)CCC1=CC=C(C(=O)NC2=CC=C(N3CCOCC3)C=C2C(=O)[O-])C=C1	REAL300004305612	0	56	0.0	-74.43	429.23	9.00	-65.43
CCC[N@H+](C)CC(=O)NC1=CC=C(N2CCOCC2)C=C1C(=O)[O-]	REAL300004305620	0	49	0.0	-55.36	366.84	6.03	-49.33
CCC[N@@H+](C)CC(=O)NC1=CC=C(N2CCOCC2)C=C1C(=O)[O-]	REAL300004305620	1	49	0.0	-54.22	367.69	6.07	-48.15
C[N@H+](CC(=O)NC1=CC=C(N2CCOCC2)C=C1C(=O)[O-])C1CCC1	REAL300004305632	0	50	0.0	-53.02	373.85	6.61	-46.41
C[N@@H+](CC(=O)NC1=CC=C(N2CCOCC2)C=C1C(=O)[O-])C1CCC1	REAL300004305632	1	50	0.0	-52.07	374.54	6.62	-45.45
C[N@H+](CC(=O)NC1=CC=C(N2CCOCC2)C=C1C(=O)[O-])CC(C)(C)C	REAL300004305648	0	55	0.0	-54.72	396.54	7.04	-47.68
C[N@@H+](CC(=O)NC1=CC=C(N2CCOCC2)C=C1C(=O)[O-])CC(C)(C)C	REAL300004305648	1	55	0.0	-52.74	399.25	7.22	-45.52
C[N@H+](CCC1=CC=CC=C1)CC(=O)NC1=CC=C(N2CCOCC2)C=C1C(=O)[O-]	REAL300004305650	0	56	0.0	-57.84	427.56	9.07	-48.77
C[N@@H+](CCC1=CC=CC=C1)CC(=O)NC1=CC=C(N2CCOCC2)C=C1C(=O)[O-]	REAL300004305650	1	56	0.0	-57.91	427.73	9.09	-48.82
CC[C@@H](C(=O)NC1=CC=C(N2CCOCC2)C=C1C(=O)[O-])[NH+](C)C	REAL300004305652	0	49	0.0	-51.83	358.86	5.67	-46.16
C[N@@H+]1CCCC(O)(CC(=O)NC2=CC=C(N3CCOCC3)C=C2C(=O)[O-])C1	REAL300004305654	0	54	0.0	-61.89	388.52	4.68	-57.21
C[N@H+]1CCCC(O)(CC(=O)NC2=CC=C(N3CCOCC3)C=C2C(=O)[O-])C1	REAL300004305654	1	54	0.0	-57.13	398.12	4.86	-52.27
CCCCCC[N@H+](C)CC(=O)NC1=CC=C(N2CCOCC2)C=C1C(=O)[O-]	REAL300004305665	0	58	0.0	-56.29	431.34	8.37	-47.92
CCCCCC[N@@H+](C)CC(=O)NC1=CC=C(N2CCOCC2)C=C1C(=O)[O-]	REAL300004305665	1	58	0.0	-55.10	432.18	8.40	-46.70
O=C([O-])C1=CC(N2CCOCC2)=CC=C1NC(=O)C1=CC2=C[NH+]=CN2C=C1	REAL300004305677	1	45	0.0	-66.88	359.06	8.18	-58.70
C[N@H+](CC(=O)NC1=CC=C(N2CCOCC2)C=C1C(=O)[O-])C1CCSC1	REAL300004305684	0	51	0.0	-58.30	388.32	6.85	-51.45
C[N@@H+](CC(=O)NC1=CC=C(N2CCOCC2)C=C1C(=O)[O-])C1CCSC1	REAL300004305684	1	51	0.0	-59.09	387.91	6.92	-52.17
O=C([O-])C1=CC(N2CCOCC2)=CC=C1NC(=O)C1CCCC2CCC[N@@H+]21	REAL300004305698	0	54	0.0	-53.52	385.10	7.18	-46.34
O=C([O-])C1=CC(N2CCOCC2)=CC=C1NC(=O)C1CCCC2CCC[N@H+]21	REAL300004305698	1	54	0.0	-49.49	392.30	7.43	-42.06
C[NH+](C)CCN1C=C(C(=O)NC2=CC=C(N3CCOCC3)C=C2C(=O)[O-])C=N1	REAL300004305699	0	53	0.0	-75.02	413.36	6.18	-68.84
C[NH+](C)CCN1C=CC(C(=O)NC2=CC=C(N3CCOCC3)C=C2C(=O)[O-])=N1	REAL300004305725	0	53	0.0	-72.11	413.27	6.16	-65.95
C[NH+](C)CCN1N=CC=C1C(=O)NC1=CC=C(N2CCOCC2)C=C1C(=O)[O-]	REAL300004305726	0	53	0.0	-64.08	409.15	6.16	-57.92
C[C@@H]1[C@H](C(=O)NC2=CC=C(N3CCOCC3)C=C2C(=O)[O-])CC[N@@H+]1C	REAL300004305728	0	50	0.0	-57.27	365.27	5.88	-51.39
C[C@@H]1[C@H](C(=O)NC2=CC=C(N3CCOCC3)C=C2C(=O)[O-])CC[N@H+]1C	REAL300004305728	1	50	0.0	-58.03	371.40	5.87	-52.16
CCC1=[NH+]C=CN1C(C)CC(=O)NC1=CC=C(N2CCOCC2)C=C1C(=O)[O-]	REAL300004305729	1	54	0.0	-55.72	413.40	7.79	-47.93
CC[C@@H]1[C@@H](C(=O)NC2=CC=C(N3CCOCC3)C=C2C(=O)[O-])CC[N@@H+]1C	REAL300004305732	0	53	0.0	-64.08	385.40	6.33	-57.75
CC[C@@H]1[C@@H](C(=O)NC2=CC=C(N3CCOCC3)C=C2C(=O)[O-])CC[N@H+]1C	REAL300004305732	1	53	0.0	-63.50	390.29	6.64	-56.86
C[N@@H+]1CCCC1C1=CC(C(=O)NC2=CC=C(N3CCOCC3)C=C2C(=O)[O-])=NN1	REAL300004305734	1	54	0.0	-73.78	413.41	5.68	-68.10
C[N@H+]1CCCC1C1=CC(C(=O)NC2=CC=C(N3CCOCC3)C=C2C(=O)[O-])=NN1	REAL300004305734	1	54	0.0	-75.12	415.05	5.67	-69.45
CC1C[N@H+](C)CC(C(=O)NC2=CC=C(N3CCOCC3)C=C2C(=O)[O-])O1	REAL300004305738	1	51	0.0	-62.84	379.09	5.23	-57.61
CC1C[N@@H+](C)CC(C(=O)NC2=CC=C(N3CCOCC3)C=C2C(=O)[O-])O1	REAL300004305738	1	51	0.0	-63.06	379.62	5.32	-57.74
O=C([O-])C1=CC(N2CCOCC2)=CC=C1NC(=O)C[NH+]1CCCC1	REAL300004305743	0	47	0.0	-53.97	352.56	5.68	-48.29
CC1=[NH+]C=CN1CC(=O)NC1=CC=C(N2CCOCC2)C=C1C(=O)[O-]	REAL300004305745	1	45	0.0	-52.37	358.03	6.29	-46.08
CC(C[NH+]1CCOCC1)C(=O)NC1=CC=C(N2CCOCC2)C=C1C(=O)[O-]	REAL300004305747	0	54	0.0	-59.90	400.39	5.40	-54.50
CC1CC[NH+](CC(=O)NC2=CC=C(N3CCOCC3)C=C2C(=O)[O-])CC1	REAL300004305766	0	53	0.0	-54.81	391.80	7.13	-47.68
CC[N@@H+]1CCOC(C(=O)NC2=CC=C(N3CCOCC3)C=C2C(=O)[O-])C1	REAL300004305777	1	51	0.0	-59.76	382.90	5.58	-54.18
CC[N@H+]1CCOC(C(=O)NC2=CC=C(N3CCOCC3)C=C2C(=O)[O-])C1	REAL300004305777	1	51	0.0	-56.57	375.95	5.41	-51.16
C[N@@H+]1CCCC1CCC(=O)NC1=CC=C(N2CCOCC2)C=C1C(=O)[O-]	REAL300004305805	0	53	0.0	-57.75	396.47	7.18	-50.57
C[N@H+]1CCCC1CCC(=O)NC1=CC=C(N2CCOCC2)C=C1C(=O)[O-]	REAL300004305805	1	53	0.0	-61.86	389.77	6.65	-55.21
O=C([O-])C1=CC(N2CCOCC2)=CC=C1NC(=O)C1CCC2CCCC[N@@H+]21	REAL300004305813	0	54	0.0	-50.13	388.80	7.11	-43.02
O=C([O-])C1=CC(N2CCOCC2)=CC=C1NC(=O)C1CCC2CCCC[N@H+]21	REAL300004305813	1	54	0.0	-52.03	389.27	7.14	-44.89
CC[NH+](CC)CC(=O)NC1=CC=C(N2CCOCC2)C=C1C(=O)[O-]	REAL300004305829	0	49	0.0	-53.54	365.55	6.04	-47.50
CC(C)[NH+]1CCC(C(=O)NC2=CC=C(N3CCOCC3)C=C2C(=O)[O-])CC1	REAL300004305831	0	56	0.0	-60.60	407.14	7.48	-53.12
O=C([O-])C1=CC(N2CCOCC2)=CC=C1NC(=O)C12CC[NH+](CC1)C2	REAL300004305890	0	48	0.0	-62.00	360.60	5.20	-56.80
CCC(C(=O)NC1=CC=C(N2CCOCC2)C=C1C(=O)[O-])[NH+](C)C	REAL300004305893	0	49	0.0	-53.92	361.58	6.12	-47.80
O=C([O-])C1=CC(N2CCOCC2)=CC=C1NC(=O)C12CC[N@H+](C1)CCC2	REAL300004305900	0	51	0.0	-63.32	371.15	5.84	-57.48
O=C([O-])C1=CC(N2CCOCC2)=CC=C1NC(=O)C12CC[N@@H+](C1)CCC2	REAL300004305900	1	51	0.0	-63.20	369.46	5.80	-57.40
CC1CCC(C)[NH+]1CC(=O)NC1=CC=C(N2CCOCC2)C=C1C(=O)[O-]	REAL300004305928	0	53	0.0	-51.19	385.10	6.49	-44.70
C[NH+](C)CC1=CC=CC(C(=O)NC2=CC=C(N3CCOCC3)C=C2C(=O)[O-])=C1	REAL300004305929	0	53	0.0	-70.91	406.77	8.14	-62.77
C#CC[NH+]1CCC(C(=O)NC2=CC=C(N3CCOCC3)C=C2C(=O)[O-])CC1	REAL300004305964	0	52	0.0	-64.57	397.45	7.44	-57.13
CC[NH+]1CCN(CCC(=O)NC2=CC=C(N3CCOCC3)C=C2C(=O)[O-])CC1	REAL300004305966	0	58	0.0	-63.19	424.88	5.11	-58.08
CCN1CC[NH+](CCC(=O)NC2=CC=C(N3CCOCC3)C=C2C(=O)[O-])CC1	REAL300004305966	1	58	0.0	-59.68	426.04	5.25	-54.43
CC(C)[N@H+](C)CC(=O)NC1=CC=C(N2CCOCC2)C=C1C(=O)[O-]	REAL300004305967	0	49	0.0	-52.93	362.03	5.81	-47.12
CC(C)[N@@H+](C)CC(=O)NC1=CC=C(N2CCOCC2)C=C1C(=O)[O-]	REAL300004305967	1	49	0.0	-52.83	361.87	5.80	-47.03
CC(C)C1=[NH+]C=CN1CCC(=O)NC1=CC=C(N2CCOCC2)C=C1C(=O)[O-]	REAL300004305971	1	54	0.0	-55.59	414.24	7.77	-47.82
CC[N@H+](CC(=O)NC1=CC=C(N2CCOCC2)C=C1C(=O)[O-])C1CC1	REAL300004305976	0	50	0.0	-51.57	379.05	6.74	-44.83
CC[N@@H+](CC(=O)NC1=CC=C(N2CCOCC2)C=C1C(=O)[O-])C1CC1	REAL300004305976	1	50	0.0	-52.15	374.80	6.67	-45.48
CC(C(=O)NC1=CC=C(N2CCOCC2)C=C1C(=O)[O-])[NH+]1CCCCCC1	REAL300004305991	0	56	0.0	-50.91	398.82	7.15	-43.76
C[N@@H+]1CCC[C@H]1C(=O)NC1=CC=C(N2CCOCC2)C=C1C(=O)[O-]	REAL300004305994	0	47	0.0	-52.99	354.11	5.68	-47.31
C[N@H+]1CCC[C@H]1C(=O)NC1=CC=C(N2CCOCC2)C=C1C(=O)[O-]	REAL300004305994	1	47	0.0	-50.35	349.46	5.23	-45.12
CC(C)(C)[NH2+]CC(=O)NC1=CC=C(N2CCOCC2)C=C1C(=O)[O-]	REAL300004306039	0	49	0.0	-54.51	367.78	4.36	-50.15
O=C([O-])C1=CC(N2CCOCC2)=CC=C1NC(=O)CCCC[NH+]1CCCC1	REAL300004306040	0	56	0.0	-64.37	418.77	7.92	-56.45
C[N@H+](CC(=O)NC1=CC=C(N2CCOCC2)C=C1C(=O)[O-])CC1=CC=CC=C1	REAL300004306042	1	53	0.0	-57.38	404.27	8.21	-49.17
C[N@@H+](CC(=O)NC1=CC=C(N2CCOCC2)C=C1C(=O)[O-])CC1=CC=CC=C1	REAL300004306042	1	53	0.0	-57.35	404.16	8.20	-49.15
C[NH+](C)CC1=CC(C(=O)NC2=CC=C(N3CCOCC3)C=C2C(=O)[O-])=NO1	REAL300004306073	1	49	0.0	-77.51	388.16	5.73	-71.78
CC(C)[N@@H+]1CCCC1C(=O)NC1=CC=C(N2CCOCC2)C=C1C(=O)[O-]	REAL300004306083	0	53	0.0	-49.97	379.82	6.70	-43.27
CC(C)[N@H+]1CCCC1C(=O)NC1=CC=C(N2CCOCC2)C=C1C(=O)[O-]	REAL300004306083	1	53	0.0	-51.00	386.95	6.70	-44.30
C[NH+]1CCC(OCC(=O)NC2=CC=C(N3CCOCC3)C=C2C(=O)[O-])CC1	REAL300004306097	0	54	0.0	-68.64	408.78	6.64	-62.00
CCC[N@@H+]1CCCC(C(=O)NC2=CC=C(N3CCOCC3)C=C2C(=O)[O-])C1	REAL300004306196	0	56	0.0	-56.73	406.34	7.90	-48.83
CCC[N@H+]1CCCC(C(=O)NC2=CC=C(N3CCOCC3)C=C2C(=O)[O-])C1	REAL300004306196	1	56	0.0	-59.88	411.46	7.60	-52.28
O=C([O-])C1=CC(N2CCOCC2)=CC=C1NC(=O)C[NH+]1CCC(CO)CC1	REAL300004306212	1	54	0.0	-55.00	402.66	3.82	-51.18
CC(C)[N@@H+]1CCCC(C(=O)NC2=CC=C(N3CCOCC3)C=C2C(=O)[O-])C1	REAL300004306337	0	56	0.0	-57.53	407.33	7.45	-50.08
CC(C)[N@H+]1CCCC(C(=O)NC2=CC=C(N3CCOCC3)C=C2C(=O)[O-])C1	REAL300004306337	1	56	0.0	-56.08	401.07	7.65	-48.43
CC1=C(C)[NH+]=C(CCC(=O)NC2=CC=C(N3CCOCC3)C=C2C(=O)[O-])N1	REAL300004306354	1	51	0.0	-55.93	399.07	5.91	-50.02
C[NH+](C)CCC1=CC=CC(C(=O)NC2=CC=C(N3CCOCC3)C=C2C(=O)[O-])=C1	REAL300004306622	0	56	0.0	-73.62	429.27	8.98	-64.64
C[NH+](C)[C@H]1C[C@H](C(=O)NC2=CC=C(N3CCOCC3)C=C2C(=O)[O-])C1	REAL300004306710	0	50	0.0	-64.56	377.15	6.32	-58.24
C[NH+](C)[C@H]1CC[C@@H](C(=O)NC2=CC=C(N3CCOCC3)C=C2C(=O)[O-])CC1	REAL300004306714	0	56	0.0	-65.69	401.63	7.36	-58.33
CC1=[NH+]C=C2C=CC(C(=O)NC3=CC=C(N4CCOCC4)C=C3C(=O)[O-])=CN21	REAL300004306717	0	48	0.0	-59.91	380.18	7.94	-51.97
CC(C)C[N@@H+]1CCCC(C(=O)NC2=CC=C(N3CCOCC3)C=C2C(=O)[O-])C1	REAL300004306753	0	59	0.0	-57.57	422.62	8.49	-49.08
CC(C)C[N@H+]1CCCC(C(=O)NC2=CC=C(N3CCOCC3)C=C2C(=O)[O-])C1	REAL300004306753	1	59	0.0	-59.23	428.91	8.29	-50.94
CC[N@@H+]1CCCC(C(=O)NC2=CC=C(N3CCOCC3)C=C2C(=O)[O-])C1	REAL300004306754	0	53	0.0	-56.73	385.32	7.14	-49.59
CC[N@H+]1CCCC(C(=O)NC2=CC=C(N3CCOCC3)C=C2C(=O)[O-])C1	REAL300004306754	1	53	0.0	-59.69	389.98	6.86	-52.83
C[N@@H+]1CCCC(C(=O)NC2=CC=C(N3CCOCC3)C=C2C(=O)[O-])C1	REAL300004306759	0	50	0.0	-57.88	367.19	6.50	-51.38
C[N@H+]1CCCC(C(=O)NC2=CC=C(N3CCOCC3)C=C2C(=O)[O-])C1	REAL300004306759	1	50	0.0	-60.85	372.80	6.27	-54.58
C[NH+](C)CC1=CC=C(C(=O)NC2=CC=C(N3CCOCC3)C=C2C(=O)[O-])O1	REAL300004306761	1	50	0.0	-67.71	392.48	6.40	-61.31
O=C([O-])C1=CC(N2CCOCC2)=CC=C1NC(=O)C12CC(C1)C[N@@H+]2C1CC1	REAL300004306769	1	52	0.0	-53.12	385.04	7.24	-45.88
O=C([O-])C1=CC(N2CCOCC2)=CC=C1NC(=O)C12CC(C1)C[N@H+]2C1CC1	REAL300004306769	1	52	0.0	-50.58	385.48	7.77	-42.81
O=C([O-])C1CCC[N@H+](CC(=O)NC2CCCC3=C2C=CC(=O)N3)C1	REAL300004306848	0	47	0.0	-58.96	354.65	5.92	-53.04
O=C([O-])C1CCC[N@@H+](CC(=O)NC2CCCC3=C2C=CC(=O)N3)C1	REAL300004306848	1	47	0.0	-58.89	354.06	5.93	-52.96
CC1C[NH+](CCCNC(=O)C2=CC=C(C(=O)[O-])C=C2)CC(C)O1	REAL300004306896	0	47	0.0	-79.69	369.27	7.19	-72.50
CC1C[NH+](CCCNC(=O)C2=CC=CC(OCC(=O)[O-])=C2)CC(C)O1	REAL300004306897	0	51	0.0	-85.70	394.16	7.45	-78.25
CC1C[NH+](CCCNC(=O)C2=CC=CC(C(=O)[O-])=C2)CC(C)O1	REAL300004306898	0	47	0.0	-89.54	369.29	7.17	-82.37
CC1C[NH+](CCCNC(=O)C2=CC=C(C(=O)[O-])S2)CC(C)O1	REAL300004306899	0	44	0.0	-72.02	363.57	6.34	-65.68
CC1C[NH+](CCCNC(=O)C2=CC=CC(C(=O)[O-])=N2)CC(C)O1	REAL300004306900	0	46	0.0	-65.32	367.40	5.45	-59.87
CC(SC1=CC=CC=C1C(=O)NCCC[NH+]1CC(C)OC(C)C1)C(=O)[O-]	REAL300004306901	0	54	0.0	-85.82	415.90	8.94	-76.88
CCOC1=CC(C(=O)NCCC[NH+]2CC(C)OC(C)C2)=CC=C1OCC(=O)[O-]	REAL300004306902	0	58	0.0	-84.22	445.15	8.12	-76.10
CC1C[NH+](CCCNC(=O)CCC2=CC=C(C(=O)[O-])C=C2)CC(C)O1	REAL300004306903	0	53	0.0	-82.38	409.15	8.67	-73.71
CC1C[NH+](CCCNC(=O)C2=CC=NC(C(=O)[O-])=C2)CC(C)O1	REAL300004306904	0	46	0.0	-91.14	359.17	5.41	-85.73
CC1C[NH+](CCCNC(=O)C=CC2=CC=C(C(=O)[O-])C=C2)CC(C)O1	REAL300004306905	0	51	0.0	-83.06	403.80	8.37	-74.69
CC1C[NH+](CCCNC(=O)C2=CC(C(=O)[O-])=CC([N+](=O)[O-])=C2)CC(C)O1	REAL300004306906	0	49	0.0	-65.73	397.44	7.84	-57.89
CC1C[NH+](CCCNC(=O)C2=CC(C(=O)[O-])=CC([N+](=O)[O-])=C2)CC(C)O1	REAL300004306907	0	49	0.0	-65.73	397.44	7.84	-57.89
CC1C[NH+](CCCNC(=O)C2=CC(C(=O)[O-])=NN2C2=CC=CC=C2)CC(C)O1	REAL300004306908	0	54	0.0	-79.72	421.20	8.19	-71.53
CC1C[NH+](CCCNC(=O)C2=CC=C(C(=O)[O-])O2)CC(C)O1	REAL300004306909	0	44	0.0	-67.03	355.71	5.57	-61.46
CC1C[NH+](CCCNC(=O)CCC2=CC=CC=C2C(=O)[O-])CC(C)O1	REAL300004306910	0	53	0.0	-74.36	406.70	8.40	-65.96
CC1=CC(C(=O)NCCC[NH+]2CC(C)OC(C)C2)=CC(C)=C1OCC(=O)[O-]	REAL300004306911	0	57	0.0	-81.07	438.17	9.01	-72.06
CC1C[NH+](CCCNC(=O)CC2=CC=CC(C(=O)[O-])=C2)CC(C)O1	REAL300004306912	0	50	0.0	-86.93	393.95	7.84	-79.09
CC1C[NH+](CCCNC(=O)C2CCCC(C(=O)[O-])C2)CC(C)O1	REAL300004306913	0	53	0.0	-87.22	388.88	7.26	-79.96
CC1C[NH+](CCCNC(=O)C2=CC=C(C(=O)[O-])N=C2)CC(C)O1	REAL300004306914	0	46	0.0	-78.72	358.95	5.39	-73.33
CC1C[NH+](CCCNC(=O)C2=CC=C(C(=O)[O-])C=N2)CC(C)O1	REAL300004306915	0	46	0.0	-68.70	360.48	5.45	-63.25
CC1C[NH+](CCCNC(=O)CC(C)(C)CC(=O)[O-])CC(C)O1	REAL300004306916	0	52	0.0	-77.30	378.44	6.60	-70.70
CC1C[NH+](CCCNC(=O)C2=CC=C(C(=O)[O-])C=C2F)CC(C)O1	REAL300004306917	0	47	0.0	-80.11	373.80	7.24	-72.87
CC1C[NH+](CCCNC(=O)C2=CN=C(C(=O)[O-])C=N2)CC(C)O1	REAL300004306918	0	45	0.0	-71.35	356.07	3.58	-67.77
CC1C[NH+](CCCNC(=O)[C@H]2CC[C@H](C(=O)[O-])CC2)CC(C)O1	REAL300004306919	0	53	0.0	-77.87	389.20	7.43	-70.44
CC1C[NH+](CCCNC(=O)C2CCC(C(=O)[O-])CC2)CC(C)O1	REAL300004306920	0	53	0.0	-80.23	387.56	7.23	-73.00
CC1C[NH+](CCCNC(=O)CC2=CC=C(C(=O)[O-])C=C2)CC(C)O1	REAL300004306921	0	50	0.0	-89.59	393.95	7.85	-81.74
CC1C[NH+](CCCNC(=O)CN2C=C(C(=O)[O-])N=N2)CC(C)O1	REAL300004306922	0	46	0.0	-91.42	371.09	3.83	-87.59
CC1=NC(C(=O)NCCC[NH+]2CC(C)OC(C)C2)=CC=C1C(=O)[O-]	REAL300004306923	0	49	0.0	-68.79	376.75	5.96	-62.83
CC1C[NH+](CCCNC(=O)C2=CC(Br)=CC(C(=O)[O-])=C2)CC(C)O1	REAL300004306924	0	47	0.0	-82.23	390.57	7.77	-74.46
CC1C[NH+](CCCNC(=O)C2=CC=C(C(=O)[O-])C=C2)CC(C)O1	REAL300004306925	0	47	0.0	-79.69	369.27	7.19	-72.50
CC1C[NH+](CCCNC(=O)[C@H]2CC[C@@H](C(=O)[O-])C2)CC(C)O1	REAL300004306926	0	50	0.0	-83.47	371.57	6.73	-76.74
CC1C[NH+](CCCNC(=O)C2=CC=CC(CC(=O)[O-])=C2)CC(C)O1	REAL300004306927	0	50	0.0	-82.66	391.47	7.93	-74.73
CC1C[NH+](CCCNC(=O)C2=CC=CC=C2C2=CC=CC=C2C(=O)[O-])CC(C)O1	REAL300004306928	0	57	0.0	-74.87	429.24	10.52	-64.35
CC1C[NH+](CCCNC(=O)C2=C(CC(=O)[O-])OC=C2)CC(C)O1	REAL300004306929	0	47	0.0	-79.70	365.51	6.09	-73.61
CC1=COC(CC(=O)[O-])=C1C(=O)NCCC[NH+]1CC(C)OC(C)C1	REAL300004306930	0	50	0.0	-78.24	392.37	6.72	-71.52
CC1C[NH+](CCCNC(=O)C2=CC(C(=O)[O-])=CC=N2)CC(C)O1	REAL300004306931	0	46	0.0	-76.27	360.68	5.47	-70.80
CC1C[NH+](CCCNC(=O)C23CC(C(=O)[O-])(C2)C3)CC(C)O1	REAL300004306932	0	48	0.0	-77.11	372.53	6.75	-70.36
CC1C[NH+](CCCNC(=O)CC2CCC(C(=O)[O-])CC2)CC(C)O1	REAL300004306933	0	56	0.0	-84.22	414.09	8.10	-76.12
CC1C[NH+](CCCNC(=O)C23CCC(C(=O)[O-])(CC2)C3)CC(C)O1	REAL300004306934	0	54	0.0	-87.07	403.76	7.59	-79.48
CC1C[NH+](CCCNC(=O)C23CCC(C(=O)[O-])(CC2)CC3)CC(C)O1	REAL300004306935	0	57	0.0	-80.30	406.65	8.07	-72.23
CC1C[NH+](CCCNC(=O)CC(C)(C)CC(=O)[O-])CC(C)O1	REAL300004306936	0	52	0.0	-77.30	378.44	6.60	-70.70
CC(CC(=O)[O-])CC(=O)NCCC[NH+]1CC(C)OC(C)C1	REAL300004306937	0	49	0.0	-79.39	368.69	6.22	-73.17
CC1C[NH+](CCCNC(=O)C2=CC=NC3=C(C(=O)[O-])C=NN32)CC(C)O1	REAL300004306938	0	49	0.0	-79.70	391.14	6.48	-73.22
CC1C[NH+](CCCNC(=O)C2=C(CC(=O)[O-])C3=CC=CC=C3N2)CC(C)O1	REAL300004306939	0	54	0.0	-85.40	415.22	7.89	-77.51
CC1C[NH+](CCCNC(=O)C2=NOC(C(=O)[O-])=C2)CC(C)O1	REAL300004306940	0	43	0.0	-67.14	343.95	4.74	-62.40
CC1C[NH+](CCCNC(=O)C2(C(=O)[O-])CCCC2)CC(C)O1	REAL300004306941	0	50	0.0	-60.76	364.88	6.79	-53.97
CC1C[NH+](CCCNC(=O)CC2CCCC3=CC=C(C(=O)[O-])C=C32)CC(C)O1	REAL300004306942	0	60	0.0	-77.18	448.18	10.07	-67.11
CC1=C(C(=O)NCCC[NH+]2CC(C)OC(C)C2)C=C(C(=O)[O-])O1	REAL300004306943	0	47	0.0	-70.93	366.21	6.31	-64.62
CC1=C(C(=O)[O-])OC(C(=O)NCCC[NH+]2CC(C)OC(C)C2)=C1	REAL300004306944	0	47	0.0	-66.61	367.43	6.16	-60.45
CC1C[NH+](CCCNC(=O)CN2C=C(C(=O)[O-])C=N2)CC(C)O1	REAL300004306945	0	47	0.0	-87.33	376.02	5.32	-82.01
CC1C[NH+](CCCNC(=O)C2=CC=C(C=CC(=O)[O-])O2)CC(C)O1	REAL300004306946	0	48	0.0	-70.71	388.83	6.76	-63.95
CC1C[NH+](CCCNC(=O)C2(C(=O)[O-])CC3(CCC3)C2)CC(C)O1	REAL300004306947	0	54	0.0	-58.17	394.21	7.88	-50.29
CC1C[NH+](CCCNC(=O)C2=CC=C(OCC(=O)[O-])C=C2)CC(C)O1	REAL300004306948	0	51	0.0	-79.42	400.28	7.46	-71.96
CC1C[NH+](CCCNC(=O)C2CC(C(=O)[O-])=NN2C2=CC=CC=C2)CC(C)O1	REAL300004306949	0	56	0.0	-86.42	431.41	7.75	-78.67
CC1C[NH+](CCCNC(=O)CCSCC(=O)[O-])CC(C)O1	REAL300004306950	0	47	0.0	-76.28	379.11	6.36	-69.92
CC1C[NH+](CCCNC(=O)C2=CC=C(C(=O)[O-])C=N2)CC(C)O1	REAL300004306951	0	46	0.0	-68.70	360.48	5.45	-63.25
CC1C[NH+](CCCNC(=O)C2=CC(C(=O)[O-])=NN2C)CC(C)O1	REAL300004306952	0	47	0.0	-77.11	371.72	4.83	-72.28
C[C@@H]1C[C@H](C(=O)NCCC[NH+]2CC(C)OC(C)C2)O[C@H]1C(=O)[O-]	REAL300004306953	0	51	0.0	-84.87	391.62	6.69	-78.18
CC1C[NH+](CCCNC(=O)C(C)(C)CCC(=O)[O-])CC(C)O1	REAL300004306954	0	52	0.0	-82.99	387.25	6.73	-76.26
CC1C[NH+](CCCNC(=O)C2=CC=C(CC(=O)[O-])C=C2)CC(C)O1	REAL300004306955	0	50	0.0	-76.39	391.46	7.95	-68.44
CC1C[NH+](CCCNC(=O)C2=CC=C(C=CC(=O)[O-])C=C2)CC(C)O1	REAL300004306956	0	51	0.0	-81.10	401.36	8.46	-72.64
CC1C[NH+](CCCNC(=O)C=CC2=CC(C(=O)[O-])=CO2)CC(C)O1	REAL300004306957	0	48	0.0	-79.51	388.35	6.61	-72.90
CC1C[NH+](CCCNC(=O)C2=CC=CC=C2CCC(=O)[O-])CC(C)O1	REAL300004306958	0	53	0.0	-83.11	398.06	8.71	-74.40
CC1C[NH+](CCCNC(=O)COCC2=C(C(=O)[O-])N=CO2)CC(C)O1	REAL300004306959	0	50	0.0	-87.90	402.05	2.92	-84.98
CC1C[NH+](CCCNC(=O)C=CC2=CC=C(C(=O)[O-])O2)CC(C)O1	REAL300004306960	0	48	0.0	-75.09	389.89	6.99	-68.10
CC1C[NH+](CCCNC(=O)[C@H]2CC[C@@H](C(=O)[O-])C2)CC(C)O1	REAL300004306961	0	50	0.0	-83.47	371.57	6.73	-76.74
CC1=CC=C(C(=O)NCCC[NH+]2CC(C)OC(C)C2)C=C1C(=O)[O-]	REAL300004306962	0	50	0.0	-89.67	383.13	7.80	-81.87
CC1C[NH+](CCCNC(=O)C2=CN=CC(C(=O)[O-])=C2)CC(C)O1	REAL300004306963	0	46	0.0	-80.76	358.24	5.38	-75.38
CC1=NC=C(C(=O)[O-])C=C1C(=O)NCCC[NH+]1CC(C)OC(C)C1	REAL300004306964	0	49	0.0	-65.74	380.72	6.03	-59.71
CC1C[NH+](CCCNC(=O)CN2C=CC(C(=O)[O-])=N2)CC(C)O1	REAL300004306965	0	47	0.0	-97.80	375.35	5.34	-92.46
CC1C[NH+](CCCNC(=O)CCCN2C=CC(C(=O)[O-])=N2)CC(C)O1	REAL300004306966	0	53	0.0	-97.74	418.96	6.71	-91.03
CC1C[NH+](CCCNC(=O)[C@H]2CC[C@@H](CCC(=O)[O-])O2)CC(C)O1	REAL300004306967	0	54	0.0	-87.19	412.84	7.12	-80.07
CC1C[NH+](CCCNC(=O)CC[C@@H]2C[C@H](C(=O)[O-])CO2)CC(C)O1	REAL300004306968	0	54	0.0	-78.19	405.88	5.99	-72.20
CC1=C(C(=O)NCCC[NH+]2CC(C)OC(C)C2)OC(C(=O)[O-])=C1	REAL300004306969	0	47	0.0	-66.52	367.31	6.27	-60.25
CC1C[NH+](CCCNC(=O)[C@@H]2C3C=CC(CC3)[C@@H]2C(=O)[O-])CC(C)O1	REAL300004306970	0	55	0.0	-64.58	394.72	8.26	-56.32
CC(C)C(C(=O)[O-])C(=O)NCCC[NH+]1CC(C)OC(C)C1	REAL300004306971	0	49	0.0	-62.06	370.14	6.18	-55.88
CC1C[NH+](CCCNC(=O)[C@H]2CCCC[C@H]2C(=O)[O-])CC(C)O1	REAL300004306972	0	53	0.0	-79.03	382.65	7.94	-71.09
CC1CN(CCCNC(=O)C[N@@H+]2CCCC(C(=O)[O-])C2)CC(C)O1	REAL300004306973	1	55	0.0	-49.90	401.65	4.99	-44.91
CC1CN(CCCNC(=O)C[N@H+]2CCCC(C(=O)[O-])C2)CC(C)O1	REAL300004306973	1	55	0.0	-47.20	400.49	4.54	-42.66
CC1C[NH+](CCCNC(=O)C2(C(=O)[O-])CC2C2=CC=CC=C2)CC(C)O1	REAL300004306974	0	54	0.0	-55.12	409.20	9.00	-46.12
CC1C[NH+](CCCNC(=O)C2=C(CC(=O)[O-])C3=CC=CC=C3N2)CC(C)O1	REAL300004306975	0	54	0.0	-85.40	415.22	7.89	-77.51
CC1C[NH+](CCCNC(=O)CN2C=C(C(=O)[O-])C3=CC=CC=C32)CC(C)O1	REAL300004306976	0	54	0.0	-98.30	427.29	9.30	-89.00
CC1C[NH+](CCCNC(=O)C2CC3(CC3C(=O)[O-])C2)CC(C)O1	REAL300004306977	0	51	0.0	-83.45	385.43	7.52	-75.93
CC(C)[C@@]1(C(=O)[O-])C[C@@H]1C(=O)NCCC[NH+]1CC(C)OC(C)C1	REAL300004306978	0	53	0.0	-81.98	394.83	7.95	-74.03
CC1=CC=C(C(=O)[O-])C=C1C(=O)NCCC[NH+]1CC(C)OC(C)C1	REAL300004306979	0	50	0.0	-67.03	385.30	7.85	-59.18
CC1C[NH+](CCCNC(=O)C2CC(C)(C(=O)[O-])C2)CC(C)O1	REAL300004306980	0	50	0.0	-71.01	378.45	6.58	-64.43
CC1C[NH+](CCCNC(=O)C2=C(C(=O)[O-])SC=C2)CC(C)O1	REAL300004306981	0	44	0.0	-84.11	350.15	7.13	-76.98
CC1C[NH+](CCCNC(=O)C2=CC(C(=O)[O-])=NN2)CC(C)O1	REAL300004306982	0	44	0.0	-84.14	353.14	3.59	-80.55
CC1=C(C(=O)[O-])C=NC=C1C(=O)NCCC[NH+]1CC(C)OC(C)C1	REAL300004306983	0	49	0.0	-78.61	368.72	5.94	-72.67
CCCC(C(=O)[O-])C(=O)NCCC[NH+]1CC(C)OC(C)C1	REAL300004306984	0	49	0.0	-61.69	375.57	6.39	-55.30
CC1=CC(C(=O)[O-])=CC=C1C(=O)NCCC[NH+]1CC(C)OC(C)C1	REAL300004306985	0	50	0.0	-78.85	379.10	7.85	-71.00
CC1C[NH+](CCCNC(=O)C2=CC=C(C(=O)[O-])C=C2Cl)CC(C)O1	REAL300004306986	0	47	0.0	-78.52	381.76	7.68	-70.84
CC1C[NH+](CCCNC(=O)C2CC3(CC(C(=O)[O-])C3)C2)CC(C)O1	REAL300004306987	0	54	0.0	-81.05	410.24	8.03	-73.02
COC1=CC(C(=O)[O-])=NC(C(=O)NCCC[NH+]2CC(C)OC(C)C2)=C1	REAL300004306988	0	50	0.0	-63.65	397.13	4.76	-58.89
CC1C[NH+](CCCNC(=O)C2=CC=C(C(=O)[O-])N2C)CC(C)O1	REAL300004306989	0	48	0.0	-79.88	371.90	6.39	-73.49
CC1C[NH+](CCCNC(=O)C2(C(=O)[O-])CC=CC2)CC(C)O1	REAL300004306990	0	48	0.0	-60.89	359.54	6.71	-54.18
CC1C[NH+](CCCNC(=O)C2=CC=C(CCC(=O)[O-])C=C2)CC(C)O1	REAL300004306991	0	53	0.0	-78.76	412.86	8.75	-70.01
CC1=NNC(C(=O)NCCC[NH+]2CC(C)OC(C)C2)=C1C(=O)[O-]	REAL300004306992	0	47	0.0	-80.68	358.61	5.00	-75.68
CC1C[NH+](CCCNC(=O)CC2(CC(=O)[O-])CC2)CC(C)O1	REAL300004306993	0	50	0.0	-69.91	374.63	6.92	-62.99
CC1C[NH+](CCCNC(=O)C2CC3(C2)C(C(=O)[O-])C3(F)F)CC(C)O1	REAL300004306994	0	51	0.0	-78.09	403.35	7.66	-70.43
CC1C[NH+](CCCNC(=O)C2=CSC(C(=O)[O-])=N2)CC(C)O1	REAL300004306995	0	43	0.0	-62.70	352.75	4.32	-58.38
CC1=C(C(=O)NCCC[NH+]2CC(C)OC(C)C2)C=C(C(=O)[O-])S1	REAL300004306996	0	47	0.0	-68.30	378.54	7.01	-61.29
CC1C[NH+](CCCNC(=O)C2=CC3=C(SC(C(=O)[O-])=C3)S2)CC(C)O1	REAL300004306997	0	47	0.0	-80.57	399.09	7.75	-72.82
COC1=CC(C(=O)[O-])=C(Cl)C(C(=O)NCCC[NH+]2CC(C)OC(C)C2)=C1	REAL300004306998	0	51	0.0	-82.43	406.99	6.86	-75.57
CC1=C(C(=O)[O-])C=CC(F)=C1C(=O)NCCC[NH+]1CC(C)OC(C)C1	REAL300004306999	0	50	0.0	-70.80	390.86	7.58	-63.22
CC1C[NH+](CCCNC(=O)C2=CC3=C(C(=O)[O-])C=CC=C3S2)CC(C)O1	REAL300004307000	0	50	0.0	-87.06	398.25	8.45	-78.61
CC1C[NH+](CCCNC(=O)CCC2=CC=CN=C2C(=O)[O-])CC(C)O1	REAL300004307001	0	52	0.0	-79.96	402.85	6.64	-73.32
CC1C[NH+](CCCNC(=O)C23CC(C(=O)[O-])(C2)CO3)CC(C)O1	REAL300004307002	0	49	0.0	-72.13	373.39	4.73	-67.40
CC1C[NH+](CCCNC(=O)/C=C/C2=CC=C(C(=O)[O-])C=C2)CC(C)O1	REAL300004307003	0	51	0.0	-82.38	397.60	8.37	-74.01
CC1C[NH+](CCCNC(=O)C2(C(=O)[O-])CC3(CCC3)C2)CC(C)O1	REAL300004307004	0	54	0.0	-58.17	394.21	7.88	-50.29
CC1C[NH+](CCCNC(=O)C2=C(C(=O)[O-])C=NN2C)CC(C)O1	REAL300004307005	0	47	0.0	-76.03	375.25	4.59	-71.44
CC1C[NH+](CCCNC(=O)C2=CC3=C(N2)C(C(=O)[O-])=CS3)CC(C)O1	REAL300004307006	0	48	0.0	-68.89	388.25	6.18	-62.71
CC1C[NH+](CCCNC(=O)C2=CC3=C(C=C(C(=O)[O-])S3)N2)CC(C)O1	REAL300004307007	0	48	0.0	-80.24	388.44	6.33	-73.91
CC1C[NH+](CCCNC(=O)C2=CC3=C(N2)C(C(=O)[O-])=CO3)CC(C)O1	REAL300004307008	0	48	0.0	-71.39	385.80	5.33	-66.06
CC1=C(C(=O)[O-])C=CC=C1C(=O)NCCC[NH+]1CC(C)OC(C)C1	REAL300004307009	0	50	0.0	-85.59	373.23	7.73	-77.86
CC1C[NH+](CCCNC(=O)C=CC2=CC=C(C(=O)[O-])N=C2)CC(C)O1	REAL300004307010	0	50	0.0	-84.48	399.57	6.59	-77.89
C=C1CCC1(C(=O)[O-])C(=O)NCCC[NH+]1CC(C)OC(C)C1	REAL300004307011	0	48	0.0	-59.97	364.46	6.55	-53.42
CC1C[NH+](CCCNC(=O)C2=CC(C(=O)[O-])=CS2)CC(C)O1	REAL300004307012	0	44	0.0	-83.29	356.30	6.19	-77.10
CC1C[NH+](CCCNC(=O)[C@@H]2[C@H]3CC[C@H](O3)[C@@H]2C(=O)[O-])CC(C)O1	REAL300004307013	0	52	0.0	-70.52	389.69	5.43	-65.09
CC1C[NH+](CCCNC(=O)C2=CC=CC3=C(C(=O)[O-])C=CC=C23)CC(C)O1	REAL300004307014	0	53	0.0	-85.60	399.08	9.24	-76.36
CC(C)[C@]1(C(=O)NCCC[NH+]2CC(C)OC(C)C2)C[C@H]1C(=O)[O-]	REAL300004307015	0	53	0.0	-65.33	399.75	7.43	-57.90
CC1=CC(C(=O)[O-])=CC=C1CC(=O)NCCC[NH+]1CC(C)OC(C)C1	REAL300004307016	0	53	0.0	-91.03	410.66	8.32	-82.71
CC1C[NH+](CCCNC(=O)CC2=CC(C(=O)[O-])=CS2)CC(C)O1	REAL300004307017	0	47	0.0	-86.42	385.49	6.99	-79.43
CC1C[NH+](CCCNC(=O)CC2=CC=C(C(=O)[O-])C(F)=C2)CC(C)O1	REAL300004307018	0	50	0.0	-91.70	392.29	7.89	-83.81
CC1C[NH+](CCCNC(=O)[C@H]2[C@@H](C(=O)[O-])C2(C)C)CC(C)O1	REAL300004307019	0	50	0.0	-70.83	369.75	6.71	-64.12
CC1C[NH+](CCCNC(=O)C2=C3CCCCC3=C(C(=O)[O-])S2)CC(C)O1	REAL300004307020	0	54	0.0	-71.77	412.09	8.71	-63.06
CC1C[NH+](CCCNC(=O)C23CCC(C(=O)[O-])(CC2)CC3)CC(C)O1	REAL300004307021	0	57	0.0	-80.30	406.65	8.07	-72.23
CC(C)C[NH+]1CCC(NC(=O)C2=CC=C(C(=O)[O-])C=C2)CC1	REAL300004307022	0	46	0.0	-75.63	352.59	8.81	-66.82
CC(C)C[NH+]1CCC(NC(=O)C2=CC=CC(OCC(=O)[O-])=C2)CC1	REAL300004307023	0	50	0.0	-80.87	383.81	9.07	-71.80
CC(C)C[NH+]1CCC(NC(=O)C2=CC=CC(C(=O)[O-])=C2)CC1	REAL300004307024	0	46	0.0	-83.41	352.73	8.81	-74.60
CC(C)C[NH+]1CCC(NC(=O)C2=CC=C(C(=O)[O-])S2)CC1	REAL300004307025	0	43	0.0	-68.63	347.02	7.97	-60.66
CC(C)C[NH+]1CCC(NC(=O)C2=CC=CC(C(=O)[O-])=N2)CC1	REAL300004307026	0	45	0.0	-64.00	350.84	7.08	-56.92
CC(C)C[NH+]1CCC(NC(=O)C2=CC=CC=C2SC(C)C(=O)[O-])CC1	REAL300004307027	0	53	0.0	-80.51	405.28	10.56	-69.95
CCOC1=CC(C(=O)NC2CC[NH+](CC(C)C)CC2)=CC=C1OCC(=O)[O-]	REAL300004307028	0	57	0.0	-80.37	435.01	9.79	-70.58
CC(C)C[NH+]1CCC(NC(=O)CCC2=CC=C(C(=O)[O-])C=C2)CC1	REAL300004307029	0	52	0.0	-78.89	398.67	10.28	-68.61
CC(C)C[NH+]1CCC(NC(=O)C2=CC=NC(C(=O)[O-])=C2)CC1	REAL300004307030	0	45	0.0	-85.94	348.81	7.04	-78.90
CC(C)C[NH+]1CCC(NC(=O)C=CC2=CC=C(C(=O)[O-])C=C2)CC1	REAL300004307031	0	50	0.0	-78.32	387.13	9.99	-68.33
CC(C)C[NH+]1CCC(NC(=O)CNS(=O)(=O)C2=CC=C(C(=O)[O-])C=C2)CC1	REAL300004307032	0	54	0.0	-77.41	431.33	5.19	-72.22
CC(C)C[NH+]1CCC(NC(=O)C2=CC(C(=O)[O-])=CC([N+](=O)[O-])=C2)CC1	REAL300004307033	0	48	0.0	-74.92	381.08	9.49	-65.43
CC(C)C[NH+]1CCC(NC(=O)C2=CC(C(=O)[O-])=CC([N+](=O)[O-])=C2)CC1	REAL300004307034	0	48	0.0	-74.92	381.08	9.49	-65.43
CC1=C(C(=O)[O-])C=NN1C1=CC=C(C(=O)NC2CC[NH+](CC(C)C)CC2)C=C1	REAL300004307035	0	56	0.0	-80.77	427.60	10.38	-70.39
CC(C)C[NH+]1CCC(NC(=O)C2=CC(C(=O)[O-])=NN2C2=CC=CC=C2)CC1	REAL300004307036	0	53	0.0	-77.75	410.74	9.81	-67.94
CC(C)C[NH+]1CCC(NC(=O)CCC2=CC=CC=C2C(=O)[O-])CC1	REAL300004307037	0	52	0.0	-70.19	390.10	10.02	-60.17
CC1=CC(C(=O)NC2CC[NH+](CC(C)C)CC2)=CC(C)=C1OCC(=O)[O-]	REAL300004307038	0	56	0.0	-77.40	427.69	10.65	-66.75
CC(C)C[NH+]1CCC(NC(=O)CC2=CC=CC(C(=O)[O-])=C2)CC1	REAL300004307039	0	49	0.0	-82.30	377.28	9.47	-72.83
CC(C)C[NH+]1CCC(NC(=O)C2CCCC(C(=O)[O-])C2)CC1	REAL300004307040	0	52	0.0	-81.91	372.19	8.88	-73.03
CC(C)C[NH+]1CCC(NC(=O)C2=CC=C(C(=O)[O-])N=C2)CC1	REAL300004307041	0	45	0.0	-75.62	348.60	7.02	-68.60
CC(C)C[NH+]1CCC(NC(=O)C2=CC=C(C(=O)[O-])C=N2)CC1	REAL300004307042	0	45	0.0	-65.93	350.34	7.10	-58.83
CC(C)C[NH+]1CCC(NC(=O)C2=CC=C(C(=O)[O-])C=C2F)CC1	REAL300004307043	0	46	0.0	-75.55	357.24	8.87	-66.68
CC(C)C[NH+]1CCC(NC(=O)C2=CN=C(C(=O)[O-])C=N2)CC1	REAL300004307044	0	44	0.0	-68.63	345.67	5.23	-63.40
CC(C)C[NH+]1CCC(NC(=O)[C@H]2CC[C@H](C(=O)[O-])CC2)CC1	REAL300004307045	0	52	0.0	-73.18	377.50	9.02	-64.16
CC(C)C[NH+]1CCC(NC(=O)C2CCC(C(=O)[O-])CC2)CC1	REAL300004307046	0	52	0.0	-74.51	378.72	9.04	-65.47
CC(C)C[NH+]1CCC(NC(=O)CC2=CC=C(C(=O)[O-])C=C2)CC1	REAL300004307047	0	49	0.0	-84.38	377.27	9.48	-74.90
CC(C)C[NH+]1CCC(NC(=O)CN2C=C(C(=O)[O-])N=N2)CC1	REAL300004307048	0	45	0.0	-85.98	354.42	5.46	-80.52
CC1=NC(C(=O)NC2CC[NH+](CC(C)C)CC2)=CC=C1C(=O)[O-]	REAL300004307049	0	48	0.0	-66.30	366.39	7.59	-58.71
CC(C)C[NH+]1CCC(NC(=O)C2=CC(Br)=CC(C(=O)[O-])=C2)CC1	REAL300004307050	0	46	0.0	-77.11	373.88	9.42	-67.69
CC(C)C[NH+]1CCC(NC(=O)C2=CC=C(C(=O)[O-])C=C2)CC1	REAL300004307051	0	46	0.0	-75.63	352.59	8.81	-66.82
CC(C)C[NH+]1CCC(NC(=O)C2=CC=CC(CC(=O)[O-])=C2)CC1	REAL300004307052	0	49	0.0	-77.39	374.91	9.56	-67.83
CC(C)C[NH+]1CCC(NC(=O)C2=CC=CC=C2C2=CC=CC=C2C(=O)[O-])CC1	REAL300004307053	0	56	0.0	-70.58	418.67	12.17	-58.41
CC(C)C[NH+]1CCC(NC(=O)C2=C(CC(=O)[O-])OC=C2)CC1	REAL300004307054	0	46	0.0	-75.67	355.05	7.72	-67.95
CC1=COC(CC(=O)[O-])=C1C(=O)NC1CC[NH+](CC(C)C)CC1	REAL300004307055	0	49	0.0	-60.52	381.90	8.35	-52.17
CC(C)C[NH+]1CCC(NC(=O)C2=CC(C(=O)[O-])=CC=N2)CC1	REAL300004307056	0	45	0.0	-72.60	350.32	7.09	-65.51
CC(C)C[NH+]1CCC(NC(=O)CC2CCC(C(=O)[O-])CC2)CC1	REAL300004307057	0	55	0.0	-78.95	397.40	9.74	-69.21
CC(C)C[NH+]1CCC(NC(=O)C23CCC(C(=O)[O-])(CC2)C3)CC1	REAL300004307058	0	53	0.0	-82.16	386.70	9.19	-72.97
CC(C)C[NH+]1CCC(NC(=O)C23CCC(C(=O)[O-])(CC2)CC3)CC1	REAL300004307059	0	56	0.0	-76.93	396.31	9.72	-67.21
CC(C)C[NH+]1CCC(NC(=O)C2=CC=NC3=C(C(=O)[O-])C=NN32)CC1	REAL300004307060	0	48	0.0	-77.69	374.55	8.12	-69.57
CC(C)C[NH+]1CCC(NC(=O)C2=C(CC(=O)[O-])C3=CC=CC=C3N2)CC1	REAL300004307061	0	53	0.0	-80.90	404.83	9.53	-71.37
CC(C)C[NH+]1CCC(NC(=O)CC2CCCC3=CC=C(C(=O)[O-])C=C32)CC1	REAL300004307062	0	59	0.0	-74.13	431.50	11.68	-62.45
CC1=C(C(=O)NC2CC[NH+](CC(C)C)CC2)C=C(C(=O)[O-])O1	REAL300004307063	0	46	0.0	-68.82	355.86	7.96	-60.86
CC1=C(C(=O)[O-])OC(C(=O)NC2CC[NH+](CC(C)C)CC2)=C1	REAL300004307064	0	46	0.0	-64.84	356.94	7.77	-57.07
CC(C)C[NH+]1CCC(NC(=O)CN2C=C(C(=O)[O-])C=N2)CC1	REAL300004307065	0	46	0.0	-82.15	359.34	6.95	-75.20
CC(C)C[NH+]1CCC(NC(=O)C2=CC=C(C=CC(=O)[O-])O2)CC1	REAL300004307066	0	47	0.0	-68.08	372.24	8.41	-59.67
CC(C)C[NH+]1CCC(NC(=O)C2(C(=O)[O-])CC3(CCC3)C2)CC1	REAL300004307067	0	53	0.0	-59.84	388.23	9.52	-50.32
CC(C)C[NH+]1CCC(NC(=O)C2=CC=C(OCC(=O)[O-])C=C2)CC1	REAL300004307068	0	50	0.0	-74.93	383.62	9.10	-65.83
CC(C)C[NH+]1CCC(NC(=O)C2CC(C(=O)[O-])=NN2C2=CC=CC=C2)CC1	REAL300004307069	0	55	0.0	-82.08	420.77	9.38	-72.70
CC(C)C[NH+]1CCC(NC(=O)CCSCC(=O)[O-])CC1	REAL300004307070	0	46	0.0	-71.24	362.56	7.98	-63.26
CC(C)C[NH+]1CCC(NC(=O)C2=CC=C(C(=O)[O-])C=N2)CC1	REAL300004307071	0	45	0.0	-65.93	350.34	7.10	-58.83
CC(C)C[NH+]1CCC(NC(=O)C2=CC(C(=O)[O-])=NN2C)CC1	REAL300004307072	0	46	0.0	-74.07	355.15	6.47	-67.60
CC(C)C[NH+]1CCC(NC(=O)[C@H]2C[C@@H](C)[C@H](C(=O)[O-])O2)CC1	REAL300004307073	0	50	0.0	-79.77	375.11	8.30	-71.47
CC(C)C[NH+]1CCC(NC(=O)C2=CC=C(CC(=O)[O-])C=C2)CC1	REAL300004307074	0	49	0.0	-72.09	374.80	9.58	-62.51
CC(C)C[NH+]1CCC(NC(=O)C2=CC=C(C=CC(=O)[O-])C=C2)CC1	REAL300004307075	0	50	0.0	-76.74	384.69	10.10	-66.64
CC(C)C[NH+]1CCC(NC(=O)C=CC2=CC(C(=O)[O-])=CO2)CC1	REAL300004307076	0	47	0.0	-74.53	371.76	8.27	-66.26
CC(C)C[NH+]1CCC(NC(=O)C2=CC=CC=C2CCC(=O)[O-])CC1	REAL300004307077	0	52	0.0	-77.69	387.29	10.31	-67.38
CC(C)C[NH+]1CCC(NC(=O)COCC2=C(C(=O)[O-])N=CO2)CC1	REAL300004307078	0	49	0.0	-83.08	385.38	4.54	-78.54
CC(C)C[NH+]1CCC(NC(=O)C=CC2=CC=C(C(=O)[O-])O2)CC1	REAL300004307079	0	47	0.0	-71.49	373.29	8.63	-62.86
CC1=CC=C(C(=O)NC2CC[NH+](CC(C)C)CC2)C=C1C(=O)[O-]	REAL300004307080	0	49	0.0	-83.33	368.71	9.34	-73.99
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CC(C)C[NH+]1CCC(NC(=O)C2=CC=C(C(=O)[O-])C=C2Cl)CC1	REAL300004307100	0	46	0.0	-74.15	365.20	9.31	-64.84
CC(C)C[NH+]1CCC(NC(=O)C2CC3(CC(C(=O)[O-])C3)C2)CC1	REAL300004307101	0	53	0.0	-76.42	393.56	9.66	-66.76
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CC(C)C[NH+]1CCC(NC(=O)C2=CSC(C(=O)[O-])=N2)CC1	REAL300004307107	0	42	0.0	-61.49	342.27	5.95	-55.54
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CC(C)C[NH+]1CCC(NC(=O)C2=CC3=C(SC(C(=O)[O-])=C3)S2)CC1	REAL300004307109	0	46	0.0	-76.16	382.41	9.38	-66.78
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CC(C)C[NH+]1CCC(NC(=O)CCC2=CC=CN=C2C(=O)[O-])CC1	REAL300004307113	0	51	0.0	-75.83	386.29	8.25	-67.58
CC(C)C[NH+]1CCC(NC(=O)C23CC(C(=O)[O-])(C2)CO3)CC1	REAL300004307114	0	48	0.0	-68.80	362.40	6.38	-62.42
CC(C)C[NH+]1CCC(NC(=O)/C=C/C2=CC=C(C(=O)[O-])C=C2)CC1	REAL300004307115	0	50	0.0	-78.68	387.25	9.99	-68.69
CC(C)C[NH+]1CCC(NC(=O)C2(C(=O)[O-])CC3(CCC3)C2)CC1	REAL300004307116	0	53	0.0	-59.84	388.23	9.52	-50.32
CC(C)C[NH+]1CCC(NC(=O)C2=C(C(=O)[O-])C=NN2C)CC1	REAL300004307117	0	46	0.0	-73.54	358.51	6.24	-67.30
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CC(C)C[NH+]1CCC(NC(=O)C2=CC(C(=O)[O-])=CS2)CC1	REAL300004307123	0	43	0.0	-78.79	345.80	7.83	-70.96
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CC[NH+](CC)CCOC1=CC=C(NC(=O)C2=CC(C(=O)[O-])=NN2C)C=C1	REAL300004307559	0	50	0.0	-75.44	394.63	7.73	-67.71
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CC[NH+](CC)CCOC1=CC=C(NC(=O)CC2=CC=C(C(=O)[O-])C(F)=C2)C=C1	REAL300004307621	0	53	0.0	-87.04	417.68	10.52	-76.52
CC[NH+](CC)CCOC1=CC=C(NC(=O)[C@H]2[C@@H](C(=O)[O-])C2(C)C)C=C1	REAL300004307622	0	53	0.0	-72.08	394.67	9.34	-62.74
CC[NH+](CC)CCOC1=CC=C(NC(=O)C23CCC(C(=O)[O-])(CC2)CC3)C=C1	REAL300004307623	0	60	0.0	-73.85	432.31	10.71	-63.14
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CC(C)C(CNC(=O)C1=CC=CC(OCC(=O)[O-])=C1)[NH+]1CCOCC1	REAL300004307755	1	51	0.0	-84.38	379.19	7.76	-76.62
CC(C)C(CNC(=O)C1=CC=CC(C(=O)[O-])=C1)[NH+]1CCOCC1	REAL300004307756	1	47	0.0	-84.96	346.53	7.98	-76.98
CC(C)C(CNC(=O)C1=CC=CC=C1SC(C)C(=O)[O-])[NH+]1CCOCC1	REAL300004307759	1	54	0.0	-80.25	399.45	9.37	-70.88
CCOC1=CC(C(=O)NCC(C(C)C)[NH+]2CCOCC2)=CC=C1OCC(=O)[O-]	REAL300004307760	1	58	0.0	-80.35	428.60	8.92	-71.43
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CC(C)C(CNC(=O)C1=CC=NC(C(=O)[O-])=C1)[NH+]1CCOCC1	REAL300004307762	1	46	0.0	-87.53	342.62	6.22	-81.31
CC(C)C(CNC(=O)C=CC1=CC=C(C(=O)[O-])C=C1)[NH+]1CCOCC1	REAL300004307763	1	51	0.0	-77.89	380.35	8.67	-69.22
CC(C)C(CNC(=O)CCC1=CC=CC=C1C(=O)[O-])[NH+]1CCOCC1	REAL300004307768	1	53	0.0	-66.07	385.05	8.66	-57.41
CC1=CC(C(=O)NCC(C(C)C)[NH+]2CCOCC2)=CC(C)=C1OCC(=O)[O-]	REAL300004307769	1	57	0.0	-79.14	423.21	9.31	-69.83
CC(C)C(CNC(=O)CC1=CC=CC(C(=O)[O-])=C1)[NH+]1CCOCC1	REAL300004307770	1	50	0.0	-79.38	370.50	8.14	-71.24
CC(C)C(CNC(=O)C1CCCC(C(=O)[O-])C1)[NH+]1CCOCC1	REAL300004307771	1	53	0.0	-82.85	372.63	8.23	-74.62
CC(C)C(CNC(=O)C1=CC=C(C(=O)[O-])N=C1)[NH+]1CCOCC1	REAL300004307772	1	46	0.0	-74.71	344.58	5.73	-68.98
CC(C)C(CNC(=O)CC(C)(C)CC(=O)[O-])[NH+]1CCOCC1	REAL300004307774	1	52	0.0	-74.45	357.05	6.88	-67.57
CC(C)C(CNC(=O)[C@H]1CC[C@H](C(=O)[O-])CC1)[NH+]1CCOCC1	REAL300004307777	1	53	0.0	-75.54	374.06	7.69	-67.85
CC(C)C(CNC(=O)C1CCC(C(=O)[O-])CC1)[NH+]1CCOCC1	REAL300004307778	1	53	0.0	-77.57	365.41	7.57	-70.00
CC(C)C(CNC(=O)CC1=CC=C(C(=O)[O-])C=C1)[NH+]1CCOCC1	REAL300004307779	1	50	0.0	-88.42	373.71	8.15	-80.27
CC(C)C(CNC(=O)CN1C=C(C(=O)[O-])N=N1)[NH+]1CCOCC1	REAL300004307780	1	46	0.0	-86.40	347.64	4.12	-82.28
CC(C)C(CNC(=O)C1=CC(Br)=CC(C(=O)[O-])=C1)[NH+]1CCOCC1	REAL300004307782	1	47	0.0	-74.67	368.02	8.21	-66.46
CC(C)C(CNC(=O)C1=CC=C(C(=O)[O-])C=C1)[NH+]1CCOCC1	REAL300004307783	1	47	0.0	-72.89	345.81	7.48	-65.41
CC(C)C(CNC(=O)[C@H]1CC[C@@H](C(=O)[O-])C1)[NH+]1CCOCC1	REAL300004307784	1	50	0.0	-82.22	356.72	7.03	-75.19
CC(C)C(CNC(=O)C1=CC=CC(CC(=O)[O-])=C1)[NH+]1CCOCC1	REAL300004307785	1	50	0.0	-75.89	368.94	8.38	-67.51
CC(C)C(CNC(=O)C1=CC=CC=C1C1=CC=CC=C1C(=O)[O-])[NH+]1CCOCC1	REAL300004307786	1	57	0.0	-72.48	414.28	10.82	-61.66
CC(C)C(CNC(=O)C12CC(C(=O)[O-])(C1)C2)[NH+]1CCOCC1	REAL300004307790	1	48	0.0	-71.74	349.52	7.58	-64.16
CC(C)C(CNC(=O)CC1CCC(C(=O)[O-])CC1)[NH+]1CCOCC1	REAL300004307791	1	56	0.0	-71.01	386.61	8.20	-62.81
CC(C)C(CNC(=O)C12CCC(C(=O)[O-])(CC1)C2)[NH+]1CCOCC1	REAL300004307792	1	54	0.0	-83.95	380.43	8.37	-75.58
CC(C)C(CNC(=O)C12CCC(C(=O)[O-])(CC1)CC2)[NH+]1CCOCC1	REAL300004307793	1	57	0.0	-77.78	391.17	8.35	-69.43
CC(C)C(CNC(=O)CC(C)(C)CC(=O)[O-])[NH+]1CCOCC1	REAL300004307794	1	52	0.0	-74.45	357.05	6.88	-67.57
CC(C)C(CNC(=O)CC(C)CC(=O)[O-])[NH+]1CCOCC1	REAL300004307795	1	49	0.0	-76.22	347.30	6.50	-69.72
CC(C)C(CNC(=O)C1=C(CC(=O)[O-])C2=CC=CC=C2N1)[NH+]1CCOCC1	REAL300004307797	1	54	0.0	-78.28	398.88	8.32	-69.96
CC(C)C(CNC(=O)C1(C(=O)[O-])CCCC1)[NH+]1CCOCC1	REAL300004307799	1	50	0.0	-49.01	344.69	7.42	-41.59
CC(C)C(CNC(=O)CC1CCCC2=CC=C(C(=O)[O-])C=C21)[NH+]1CCOCC1	REAL300004307800	1	60	0.0	-70.71	427.15	10.41	-60.30
CC(C)C(CNC(=O)CN1C=C(C(=O)[O-])C=N1)[NH+]1CCOCC1	REAL300004307803	1	47	0.0	-85.23	355.78	5.62	-79.61
CC(C)C(CNC(=O)C1(C(=O)[O-])CC2(CCC2)C1)[NH+]1CCOCC1	REAL300004307805	1	54	0.0	-39.88	372.29	7.85	-32.03
CC(C)C(CNC(=O)C1=CC=C(OCC(=O)[O-])C=C1)[NH+]1CCOCC1	REAL300004307806	1	51	0.0	-76.27	380.04	7.76	-68.51
CC(C)C(CNC(=O)C1CC(C(=O)[O-])=NN1C1=CC=CC=C1)[NH+]1CCOCC1	REAL300004307807	1	56	0.0	-83.17	413.97	8.03	-75.14
CC(C)C(CNC(=O)CCSCC(=O)[O-])[NH+]1CCOCC1	REAL300004307808	1	47	0.0	-72.65	357.73	6.65	-66.00
CC(C)C(CNC(=O)[C@H]1C[C@@H](C)[C@H](C(=O)[O-])O1)[NH+]1CCOCC1	REAL300004307811	1	51	0.0	-76.16	367.58	7.03	-69.13
CC(C)C(CNC(=O)C(C)(C)CCC(=O)[O-])[NH+]1CCOCC1	REAL300004307812	1	52	0.0	-77.92	366.67	6.98	-70.94
CC(C)C(CNC(=O)C1=CC=C(CC(=O)[O-])C=C1)[NH+]1CCOCC1	REAL300004307813	1	50	0.0	-72.89	371.22	8.24	-64.65
CC(C)C(CNC(=O)C1=CC=C(C=CC(=O)[O-])C=C1)[NH+]1CCOCC1	REAL300004307814	1	51	0.0	-78.22	377.90	8.77	-69.45
CC(C)C(CNC(=O)C=CC1=CC(C(=O)[O-])=CO1)[NH+]1CCOCC1	REAL300004307815	1	48	0.0	-73.48	364.89	6.92	-66.56
CC(C)C(CNC(=O)C1=CC=CC=C1CCC(=O)[O-])[NH+]1CCOCC1	REAL300004307816	1	53	0.0	-77.25	381.65	9.09	-68.16
CC(C)C(CNC(=O)COCC1=C(C(=O)[O-])N=CO1)[NH+]1CCOCC1	REAL300004307817	1	50	0.0	-83.39	381.81	3.21	-80.18
CC(C)C(CNC(=O)C=CC1=CC=C(C(=O)[O-])O1)[NH+]1CCOCC1	REAL300004307818	1	48	0.0	-67.74	366.42	7.28	-60.46
CC(C)C(CNC(=O)[C@H]1CC[C@@H](C(=O)[O-])C1)[NH+]1CCOCC1	REAL300004307819	1	50	0.0	-82.22	356.72	7.03	-75.19
CC1=CC=C(C(=O)NCC(C(C)C)[NH+]2CCOCC2)C=C1C(=O)[O-]	REAL300004307820	1	50	0.0	-86.15	363.77	8.00	-78.15
CC(C)C(CNC(=O)C1=CN=CC(C(=O)[O-])=C1)[NH+]1CCOCC1	REAL300004307821	1	46	0.0	-76.31	341.68	6.18	-70.13
CC1=NC=C(C(=O)[O-])C=C1C(=O)NCC(C(C)C)[NH+]1CCOCC1	REAL300004307822	1	49	0.0	-58.20	359.19	6.35	-51.85
CC(C)C(CNC(=O)CN1C=CC(C(=O)[O-])=N1)[NH+]1CCOCC1	REAL300004307823	1	47	0.0	-96.65	355.10	5.64	-91.01
CC(C)C(CNC(=O)CCCN1C=CC(C(=O)[O-])=N1)[NH+]1CCOCC1	REAL300004307824	1	53	0.0	-93.59	396.19	7.52	-86.07
CC(C)C(CNC(=O)[C@H]1CC[C@@H](CCC(=O)[O-])O1)[NH+]1CCOCC1	REAL300004307825	1	54	0.0	-81.29	392.45	7.49	-73.80
CC(C)C(CNC(=O)CC[C@@H]1C[C@H](C(=O)[O-])CO1)[NH+]1CCOCC1	REAL300004307826	1	54	0.0	-71.77	389.25	6.23	-65.54
CC(C)C(CNC(=O)[C@@H]1C2C=CC(CC2)[C@@H]1C(=O)[O-])[NH+]1CCOCC1	REAL300004307828	1	55	0.0	-58.51	379.21	8.32	-50.19
CC(C)C(CNC(=O)C(C(=O)[O-])C(C)C)[NH+]1CCOCC1	REAL300004307829	1	49	0.0	-53.68	341.89	6.57	-47.11
CC(C)C(CNC(=O)[C@H]1CCCC[C@H]1C(=O)[O-])[NH+]1CCOCC1	REAL300004307830	1	53	0.0	-75.92	361.33	8.10	-67.82
CC(C)C(CNC(=O)C[N@@H+]1CCCC(C(=O)[O-])C1)N1CCOCC1	REAL300004307831	0	55	0.0	-46.63	375.52	4.61	-42.02
CC(C)C(CNC(=O)C[N@H+]1CCCC(C(=O)[O-])C1)N1CCOCC1	REAL300004307831	1	55	0.0	-47.51	386.44	5.58	-41.93
CC(C)C(CNC(=O)C1(C(=O)[O-])CC1C1=CC=CC=C1)[NH+]1CCOCC1	REAL300004307832	1	54	0.0	-48.33	385.78	9.51	-38.82
CC(C)C(CNC(=O)C1=C(CC(=O)[O-])C2=CC=CC=C2N1)[NH+]1CCOCC1	REAL300004307833	1	54	0.0	-78.28	398.88	8.32	-69.96
CC(C)C(CNC(=O)CN1C=C(C(=O)[O-])C2=CC=CC=C21)[NH+]1CCOCC1	REAL300004307834	1	54	0.0	-94.12	404.53	10.11	-84.01
CC(C)C(CNC(=O)C1CC2(CC2C(=O)[O-])C1)[NH+]1CCOCC1	REAL300004307835	1	51	0.0	-83.60	370.89	7.85	-75.75
CC(C)C(CNC(=O)[C@H]1C[C@]1(C(=O)[O-])C(C)C)[NH+]1CCOCC1	REAL300004307836	1	53	0.0	-81.26	379.32	8.57	-72.69
CC1=CC=C(C(=O)[O-])C=C1C(=O)NCC(C(C)C)[NH+]1CCOCC1	REAL300004307837	1	50	0.0	-58.74	364.30	8.09	-50.65
CC(C)C(CNC(=O)C1CC(C)(C(=O)[O-])C1)[NH+]1CCOCC1	REAL300004307838	1	50	0.0	-78.40	358.27	6.93	-71.47
CC(C)C(CNC(=O)C1=CC(C(=O)[O-])=NN1)[NH+]1CCOCC1	REAL300004307840	1	44	0.0	-76.62	330.61	4.04	-72.58
CC1=C(C(=O)[O-])C=NC=C1C(=O)NCC(C(C)C)[NH+]1CCOCC1	REAL300004307841	1	49	0.0	-76.59	353.45	6.24	-70.35
CCCC(C(=O)[O-])C(=O)NCC(C(C)C)[NH+]1CCOCC1	REAL300004307842	1	49	0.0	-50.50	354.22	6.67	-43.83
CC1=CC(C(=O)[O-])=CC=C1C(=O)NCC(C(C)C)[NH+]1CCOCC1	REAL300004307843	1	50	0.0	-74.71	362.34	8.65	-66.06
CC(C)C(CNC(=O)C1=CC=C(C(=O)[O-])C=C1Cl)[NH+]1CCOCC1	REAL300004307844	1	47	0.0	-75.09	360.69	8.00	-67.09
CC(C)C(CNC(=O)C1CC2(CC(C(=O)[O-])C2)C1)[NH+]1CCOCC1	REAL300004307845	1	54	0.0	-78.51	389.07	8.34	-70.17
CC(C)C(CNC(=O)C1=CC=C(C(=O)[O-])N1C)[NH+]1CCOCC1	REAL300004307847	1	48	0.0	-76.43	351.22	6.74	-69.69
CC(C)C(CNC(=O)C1(C(=O)[O-])CC=CC1)[NH+]1CCOCC1	REAL300004307848	1	48	0.0	-44.99	340.98	6.77	-38.22
CC(C)C(CNC(=O)C1=CC=C(CCC(=O)[O-])C=C1)[NH+]1CCOCC1	REAL300004307849	1	53	0.0	-75.71	392.62	9.05	-66.66
CC1=NNC(C(=O)NCC(C(C)C)[NH+]2CCOCC2)=C1C(=O)[O-]	REAL300004307850	1	47	0.0	-77.52	343.64	5.31	-72.21
CC(C)C(CNC(=O)CC1(CC(=O)[O-])CC1)[NH+]1CCOCC1	REAL300004307851	1	50	0.0	-66.02	358.17	7.22	-58.80
CC(C)C(CNC(=O)C1CC2(C1)C(C(=O)[O-])C2(F)F)[NH+]1CCOCC1	REAL300004307852	1	51	0.0	-80.87	378.63	8.65	-72.22
CC1=C(C(=O)NCC(C(C)C)[NH+]2CCOCC2)C=C(C(=O)[O-])S1	REAL300004307854	1	47	0.0	-58.79	357.16	7.47	-51.32
COC1=CC(C(=O)[O-])=C(Cl)C(C(=O)NCC(C(C)C)[NH+]2CCOCC2)=C1	REAL300004307856	1	51	0.0	-79.33	385.82	7.16	-72.17
CC(C)C(CNC(=O)CCC1=CC=CN=C1C(=O)[O-])[NH+]1CCOCC1	REAL300004307859	1	52	0.0	-72.46	379.21	6.94	-65.52
CC(C)C(CNC(=O)/C=C/C1=CC=C(C(=O)[O-])C=C1)[NH+]1CCOCC1	REAL300004307861	1	51	0.0	-80.48	382.63	8.68	-71.80
CC(C)C(CNC(=O)C1(C(=O)[O-])CC2(CCC2)C1)[NH+]1CCOCC1	REAL300004307862	1	54	0.0	-39.88	372.29	7.85	-32.03
CC(C)C(CNC(=O)C1=C(C(=O)[O-])C=NN1C)[NH+]1CCOCC1	REAL300004307863	1	47	0.0	-66.68	354.44	4.92	-61.76
CC(C)C(CNC(=O)C1=CC2=C(N1)C(C(=O)[O-])=CS2)[NH+]1CCOCC1	REAL300004307864	1	48	0.0	-61.84	373.28	6.50	-55.34
CC(C)C(CNC(=O)C1=CC2=C(C=C(C(=O)[O-])S2)N1)[NH+]1CCOCC1	REAL300004307865	1	48	0.0	-77.46	373.47	6.63	-70.83
CC(C)C(CNC(=O)C1=CC2=C(N1)C(C(=O)[O-])=CO2)[NH+]1CCOCC1	REAL300004307866	1	48	0.0	-64.49	363.05	6.12	-58.37
CC1=C(C(=O)[O-])C=CC=C1C(=O)NCC(C(C)C)[NH+]1CCOCC1	REAL300004307867	1	50	0.0	-84.13	358.21	8.03	-76.10
CC(C)C(CNC(=O)C=CC1=CC=C(C(=O)[O-])N=C1)[NH+]1CCOCC1	REAL300004307868	1	50	0.0	-80.47	376.80	7.41	-73.06
C=C1CCC1(C(=O)[O-])C(=O)NCC(C(C)C)[NH+]1CCOCC1	REAL300004307869	1	48	0.0	-48.42	347.89	7.37	-41.05
CC(C)C(CNC(=O)[C@@H]1[C@H]2CC[C@H](O2)[C@@H]1C(=O)[O-])[NH+]1CCOCC1	REAL300004307871	1	52	0.0	-67.72	368.86	6.03	-61.69
CC(C)C(CNC(=O)C1=CC=CC2=C(C(=O)[O-])C=CC=C12)[NH+]1CCOCC1	REAL300004307872	1	53	0.0	-83.95	384.02	9.56	-74.39
CC(C)C(CNC(=O)[C@@]1(C(C)C)C[C@H]1C(=O)[O-])[NH+]1CCOCC1	REAL300004307873	1	53	0.0	-57.65	376.15	6.66	-50.99
CC1=CC(C(=O)[O-])=CC=C1CC(=O)NCC(C(C)C)[NH+]1CCOCC1	REAL300004307874	1	53	0.0	-88.02	387.60	8.66	-79.36
CC(C)C(CNC(=O)CC1=CC(C(=O)[O-])=CS1)[NH+]1CCOCC1	REAL300004307875	1	47	0.0	-83.78	365.25	7.29	-76.49
CC(C)C(CNC(=O)CC1=CC=C(C(=O)[O-])C(F)=C1)[NH+]1CCOCC1	REAL300004307876	1	50	0.0	-90.73	375.72	8.69	-82.04
CC(C)C(CNC(=O)[C@H]1[C@@H](C(=O)[O-])C1(C)C)[NH+]1CCOCC1	REAL300004307877	1	50	0.0	-64.95	352.49	7.01	-57.94
CC(C)C(CNC(=O)C12CCC(C(=O)[O-])(CC1)CC2)[NH+]1CCOCC1	REAL300004307879	1	57	0.0	-77.78	391.17	8.35	-69.43
O=C([O-])C1=CC=C(C(=O)NCC2=CC=[NH+]C(N3CCCCC3)=C2)C=C1	REAL300004307880	1	46	0.0	-70.77	366.51	8.16	-62.61
O=C([O-])COC1=CC=CC(C(=O)NCC2=CC=[NH+]C(N3CCCCC3)=C2)=C1	REAL300004307881	1	50	0.0	-77.47	397.54	8.44	-69.03
O=C([O-])C1=CC=CC(C(=O)NCC2=CC=[NH+]C(N3CCCCC3)=C2)=C1	REAL300004307882	1	46	0.0	-80.43	366.53	8.15	-72.28
O=C([O-])C1=CC=C(C(=O)NCC2=CC=[NH+]C(N3CCCCC3)=C2)S1	REAL300004307883	1	43	0.0	-63.39	360.82	7.32	-56.07
O=C([O-])C1=CC=CC(C(=O)NCC2=CC=[NH+]C(N3CCCCC3)=C2)=N1	REAL300004307884	1	45	0.0	-56.91	364.57	6.44	-50.47
CC(SC1=CC=CC=C1C(=O)NCC1=CC=[NH+]C(N2CCCCC2)=C1)C(=O)[O-]	REAL300004307885	1	53	0.0	-78.57	419.08	9.91	-68.66
O=C([O-])C1=CC=C(CCC(=O)NCC2=CC=[NH+]C(N3CCCCC3)=C2)C=C1	REAL300004307886	1	52	0.0	-75.23	412.59	9.65	-65.58
O=C([O-])C1=CC(C(=O)NCC2=CC=[NH+]C(N3CCCCC3)=C2)=CC=N1	REAL300004307887	1	45	0.0	-82.70	362.61	6.40	-76.30
O=C(C=CC1=CC=C(C(=O)[O-])C=C1)NCC1=CC=[NH+]C(N2CCCCC2)=C1	REAL300004307888	1	50	0.0	-74.91	401.04	9.34	-65.57
O=C([O-])C1=CC(C(=O)NCC2=CC=[NH+]C(N3CCCCC3)=C2)=CC([N+](=O)[O-])=C1	REAL300004307889	1	48	0.0	-71.24	394.68	8.81	-62.43
O=C([O-])C1=CC(C(=O)NCC2=CC=[NH+]C(N3CCCCC3)=C2)=CC([N+](=O)[O-])=C1	REAL300004307890	1	48	0.0	-71.24	394.68	8.81	-62.43
O=C([O-])C1=CC=C(C(=O)NCC2=CC=[NH+]C(N3CCCCC3)=C2)O1	REAL300004307891	1	43	0.0	-58.37	352.94	6.56	-51.81
O=C([O-])C1=CC=CC=C1CCC(=O)NCC1=CC=[NH+]C(N2CCCCC2)=C1	REAL300004307892	1	52	0.0	-65.50	403.94	9.38	-56.12
CC1=CC(C(=O)NCC2=CC=[NH+]C(N3CCCCC3)=C2)=CC(C)=C1OCC(=O)[O-]	REAL300004307893	1	56	0.0	-73.04	441.56	10.01	-63.03
O=C([O-])C1=CC(CC(=O)NCC2=CC=[NH+]C(N3CCCCC3)=C2)=CC=C1	REAL300004307894	1	49	0.0	-78.81	391.14	8.83	-69.98
O=C([O-])C1(C(=O)NCC2=CC=[NH+]C(N3CCCCC3)=C2)CC1	REAL300004307895	1	43	0.0	-48.11	337.02	6.71	-41.40
O=C([O-])C1(C(=O)NCC2=CC=[NH+]C(N3CCCCC3)=C2)CC1	REAL300004307896	1	43	0.0	-48.11	337.02	6.71	-41.40
O=C([O-])C1CCCC(C(=O)NCC2=CC=[NH+]C(N3CCCCC3)=C2)C1	REAL300004307897	1	52	0.0	-79.47	386.12	8.23	-71.24
O=C([O-])C1=CC=C(C(=O)NCC2=CC=[NH+]C(N3CCCCC3)=C2)C=N1	REAL300004307898	1	45	0.0	-70.55	362.40	6.38	-64.17
O=C([O-])C1=CC=C(C(=O)NCC2=CC=[NH+]C(N3CCCCC3)=C2)N=C1	REAL300004307899	1	45	0.0	-60.99	363.93	6.42	-54.57
CC(C)(CC(=O)[O-])CC(=O)NCC1=CC=[NH+]C(N2CCCCC2)=C1	REAL300004307900	1	51	0.0	-69.62	375.68	7.59	-62.03
O=C([O-])C1=CC=C(C(=O)NCC2=CC=[NH+]C(N3CCCCC3)=C2)C(F)=C1	REAL300004307901	1	46	0.0	-71.05	371.05	8.23	-62.82
O=C([O-])C1=CN=C(C(=O)NCC2=CC=[NH+]C(N3CCCCC3)=C2)C=N1	REAL300004307902	1	44	0.0	-63.65	359.49	4.57	-59.08
O=C([O-])[C@H]1CC[C@H](C(=O)NCC2=CC=[NH+]C(N3CCCCC3)=C2)CC1	REAL300004307903	1	52	0.0	-69.73	391.26	8.38	-61.35
O=C([O-])C1CCC(C(=O)NCC2=CC=[NH+]C(N3CCCCC3)=C2)CC1	REAL300004307904	1	52	0.0	-72.15	384.81	8.21	-63.94
O=C([O-])C1=CC=C(CC(=O)NCC2=CC=[NH+]C(N3CCCCC3)=C2)C=C1	REAL300004307905	1	49	0.0	-82.12	391.19	8.84	-73.28
O=C([O-])C1=CN(CC(=O)NCC2=CC=[NH+]C(N3CCCCC3)=C2)N=N1	REAL300004307906	1	45	0.0	-83.52	368.34	4.81	-78.71
CC1=NC(C(=O)NCC2=CC=[NH+]C(N3CCCCC3)=C2)=CC=C1C(=O)[O-]	REAL300004307907	1	48	0.0	-61.09	380.18	6.95	-54.14
O=C([O-])C1=CC=C(C(=O)NCC2=CC=[NH+]C(N3CCCCC3)=C2)C=C1	REAL300004307908	1	46	0.0	-70.77	366.51	8.16	-62.61
O=C([O-])[C@@H]1CC[C@H](C(=O)NCC2=CC=[NH+]C(N3CCCCC3)=C2)C1	REAL300004307909	1	49	0.0	-76.27	373.82	7.77	-68.50
O=C([O-])CC1=CC=CC(C(=O)NCC2=CC=[NH+]C(N3CCCCC3)=C2)=C1	REAL300004307910	1	49	0.0	-73.53	388.71	8.92	-64.61
O=C([O-])CC1=C(C(=O)NCC2=CC=[NH+]C(N3CCCCC3)=C2)C=CO1	REAL300004307911	1	46	0.0	-72.06	368.92	7.06	-65.00
CC1=COC(CC(=O)[O-])=C1C(=O)NCC1=CC=[NH+]C(N2CCCCC2)=C1	REAL300004307912	1	49	0.0	-72.27	395.74	7.70	-64.57
O=C([O-])C1=CC=NC(C(=O)NCC2=CC=[NH+]C(N3CCCCC3)=C2)=C1	REAL300004307913	1	45	0.0	-68.72	364.05	6.44	-62.28
O=C([O-])C12CC(C(=O)NCC3=CC=[NH+]C(N4CCCCC4)=C3)(C1)C2	REAL300004307914	1	47	0.0	-68.23	369.72	7.74	-60.49
O=C([O-])C1(C(=O)NCC2=CC=[NH+]C(N3CCCCC3)=C2)CCC1	REAL300004307915	1	46	0.0	-53.40	353.32	7.14	-46.26
CC(C)(C(=O)[O-])C(=O)NCC1=CC=[NH+]C(N2CCCCC2)=C1	REAL300004307916	1	45	0.0	-72.75	346.28	7.41	-65.34
O=C([O-])C1CCC(CC(=O)NCC2=CC=[NH+]C(N3CCCCC3)=C2)CC1	REAL300004307917	1	55	0.0	-76.68	411.32	9.09	-67.59
O=C([O-])C12CCC(C(=O)NCC3=CC=[NH+]C(N4CCCCC4)=C3)(CC1)C2	REAL300004307918	1	53	0.0	-78.50	400.42	8.56	-69.94
O=C([O-])C12CCC(C(=O)NCC3=CC=[NH+]C(N4CCCCC4)=C3)(CC1)CC2	REAL300004307919	1	56	0.0	-72.60	410.05	9.06	-63.54
CC(C)(CC(=O)[O-])CC(=O)NCC1=CC=[NH+]C(N2CCCCC2)=C1	REAL300004307920	1	51	0.0	-69.62	375.68	7.59	-62.03
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CC(CC(=O)[O-])CC(=O)NCC1=CC=[NH+]C(N2CCCCC2)=C1	REAL300004307922	1	48	0.0	-71.49	365.93	7.21	-64.28
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CC(C)(CCC(=O)[O-])C(=O)NCC1=CC=[NH+]C(N2CCCCC2)=C1	REAL300004307938	1	51	0.0	-74.63	384.49	7.70	-66.93
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CC1=CC=C(C(=O)NCC2=CC=[NH+]C(N3CCCCC3)=C2)C=C1C(=O)[O-]	REAL300004307946	1	49	0.0	-79.80	382.51	8.70	-71.10
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CC1=NC=C(C(=O)[O-])C=C1C(=O)NCC1=CC=[NH+]C(N2CCCCC2)=C1	REAL300004307948	1	48	0.0	-56.98	377.92	7.03	-49.95
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O=C([O-])[C@@H]1CC[C@@H]1C(=O)NCC1=CC=[NH+]C(N2CCCCC2)=C1	REAL300004307954	1	46	0.0	-52.78	354.62	7.01	-45.77
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CC1=C(C(=O)NCC2=CC=[NH+]C(N3CCCCC3)=C2)OC(C(=O)[O-])=C1	REAL300004307956	1	46	0.0	-58.64	370.76	7.23	-51.41
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CCC(C(=O)[O-])C(=O)NCC1=CC=[NH+]C(N2CCCCC2)=C1	REAL300004307958	1	45	0.0	-55.49	351.31	6.60	-48.89
CC(C)C(C(=O)[O-])C(=O)NCC1=CC=[NH+]C(N2CCCCC2)=C1	REAL300004307959	1	48	0.0	-52.71	367.38	7.16	-45.55
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CC(C)[C@@]1(C(=O)[O-])C[C@@H]1C(=O)NCC1=CC=[NH+]C(N2CCCCC2)=C1	REAL300004307968	1	52	0.0	-77.21	398.23	8.94	-68.27
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CC1(C(=O)[O-])CC(C(=O)NCC2=CC=[NH+]C(N3CCCCC3)=C2)C1	REAL300004307970	1	49	0.0	-62.97	375.69	7.56	-55.41
O=C([O-])C1=C(C(=O)NCC2=CC=[NH+]C(N3CCCCC3)=C2)C=CS1	REAL300004307971	1	43	0.0	-77.62	354.31	8.10	-69.52
O=C([O-])C1=NNC(C(=O)NCC2=CC=[NH+]C(N3CCCCC3)=C2)=C1	REAL300004307972	1	43	0.0	-75.00	350.39	4.57	-70.43
CC1=C(C(=O)[O-])C=NC=C1C(=O)NCC1=CC=[NH+]C(N2CCCCC2)=C1	REAL300004307973	1	48	0.0	-70.63	372.19	6.92	-63.71
CCCC(C(=O)[O-])C(=O)NCC1=CC=[NH+]C(N2CCCCC2)=C1	REAL300004307974	1	48	0.0	-55.83	372.81	7.38	-48.45
CC1=CC(C(=O)[O-])=CC=C1C(=O)NCC1=CC=[NH+]C(N2CCCCC2)=C1	REAL300004307975	1	49	0.0	-70.89	382.53	8.83	-62.06
O=C([O-])C1=CC=C(C(=O)NCC2=CC=[NH+]C(N3CCCCC3)=C2)C(Cl)=C1	REAL300004307976	1	46	0.0	-69.61	379.00	8.66	-60.95
O=C([O-])C1CC2(C1)CC(C(=O)NCC1=CC=[NH+]C(N3CCCCC3)=C1)C2	REAL300004307977	1	53	0.0	-72.88	407.48	9.01	-63.87
COC1=CC(C(=O)[O-])=NC(C(=O)NCC2=CC=[NH+]C(N3CCCCC3)=C2)=C1	REAL300004307978	1	49	0.0	-55.16	394.35	5.75	-49.41
CN1C(C(=O)[O-])=CC=C1C(=O)NCC1=CC=[NH+]C(N2CCCCC2)=C1	REAL300004307979	1	47	0.0	-70.95	369.14	7.37	-63.58
O=C([O-])C1(C(=O)NCC2=CC=[NH+]C(N3CCCCC3)=C2)CC=CC1	REAL300004307980	1	47	0.0	-55.73	362.99	7.68	-48.05
O=C([O-])CCC1=CC=C(C(=O)NCC2=CC=[NH+]C(N3CCCCC3)=C2)C=C1	REAL300004307981	1	52	0.0	-69.88	410.10	9.74	-60.14
CC1=NNC(C(=O)NCC2=CC=[NH+]C(N3CCCCC3)=C2)=C1C(=O)[O-]	REAL300004307982	1	46	0.0	-73.08	362.08	5.97	-67.11
O=C([O-])CC1(CC(=O)NCC2=CC=[NH+]C(N3CCCCC3)=C2)CC1	REAL300004307983	1	49	0.0	-64.61	378.06	7.91	-56.70
O=C([O-])C1C(F)(F)C12CC(C(=O)NCC1=CC=[NH+]C(N3CCCCC3)=C1)C2	REAL300004307984	1	50	0.0	-70.11	400.60	8.66	-61.45
O=C([O-])C1=NC(C(=O)NCC2=CC=[NH+]C(N3CCCCC3)=C2)=CS1	REAL300004307985	1	42	0.0	-54.96	356.19	5.30	-49.66
COC(C(=O)[O-])C(=O)NCC1=CC=[NH+]C(N2CCCCC2)=C1	REAL300004307986	1	43	0.0	-53.81	341.89	5.89	-47.92
C[C@]1(C(=O)NCC2=CC=[NH+]C(N3CCCCC3)=C2)C[C@H]1C(=O)[O-]	REAL300004307987	1	46	0.0	-70.73	362.00	7.11	-63.62
CC1=C(C(=O)NCC2=CC=[NH+]C(N3CCCCC3)=C2)C=C(C(=O)[O-])S1	REAL300004307988	1	46	0.0	-59.72	375.78	7.99	-51.73
CC1=C(C(=O)[O-])C=CC(F)=C1C(=O)NCC1=CC=[NH+]C(N2CCCCC2)=C1	REAL300004307989	1	49	0.0	-62.26	390.39	8.44	-53.82
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O=C([O-])C12CC(C(=O)NCC3=CC=[NH+]C(N4CCCCC4)=C3)(C1)OC2	REAL300004307992	1	48	0.0	-64.37	376.71	5.75	-58.62
O=C(/C=C/C1=CC=C(C(=O)[O-])C=C1)NCC1=CC=[NH+]C(N2CCCCC2)=C1	REAL300004307993	1	50	0.0	-74.94	401.03	9.35	-65.59
CC1CC1(C(=O)[O-])C(=O)NCC1=CC=[NH+]C(N2CCCCC2)=C1	REAL300004307994	1	46	0.0	-48.04	353.00	7.43	-40.61
O=C([O-])C1(C(=O)NCC2=CC=[NH+]C(N3CCCCC3)=C2)CC2(CCC2)C1	REAL300004307995	1	53	0.0	-53.07	397.62	8.86	-44.21
CN1N=CC(C(=O)[O-])=C1C(=O)NCC1=CC=[NH+]C(N2CCCCC2)=C1	REAL300004307996	1	46	0.0	-69.94	372.50	5.59	-64.35
O=C([O-])C1=CSC2=C1NC(C(=O)NCC1=CC=[NH+]C(N3CCCCC3)=C1)=C2	REAL300004307997	1	47	0.0	-60.85	391.69	7.16	-53.69
O=C([O-])C1=CC2=C(C=C(C(=O)NCC3=CC=[NH+]C(N4CCCCC4)=C3)N2)S1	REAL300004307998	1	47	0.0	-72.20	391.88	7.30	-64.90
O=C([O-])C1=COC2=C1NC(C(=O)NCC1=CC=[NH+]C(N3CCCCC3)=C1)=C2	REAL300004307999	1	47	0.0	-62.64	382.98	6.30	-56.34
CC1=C(C(=O)[O-])C=CC=C1C(=O)NCC1=CC=[NH+]C(N2CCCCC2)=C1	REAL300004308000	1	49	0.0	-77.68	376.62	8.72	-68.96
O=C([O-])C1=CC=C(C=CC(=O)NCC2=CC=[NH+]C(N3CCCCC3)=C2)C=N1	REAL300004308001	1	49	0.0	-76.15	396.75	7.58	-68.57
C=C1CCC1(C(=O)[O-])C(=O)NCC1=CC=[NH+]C(N2CCCCC2)=C1	REAL300004308002	1	47	0.0	-50.06	365.46	7.70	-42.36
O=C([O-])C1=CSC(C(=O)NCC2=CC=[NH+]C(N3CCCCC3)=C2)=C1	REAL300004308003	1	43	0.0	-75.21	359.74	7.16	-68.05
O=C([O-])[C@H]1[C@@H]2CC[C@@H](O2)[C@H]1C(=O)NCC1=CC=[NH+]C(N2CCCCC2)=C1	REAL300004308004	1	51	0.0	-62.72	386.79	6.41	-56.31
O=C([O-])C1=CC=CC2=C(C(=O)NCC3=CC=[NH+]C(N4CCCCC4)=C3)C=CC=C12	REAL300004308005	1	52	0.0	-77.77	402.46	10.22	-67.55
CC(C)[C@]1(C(=O)NCC2=CC=[NH+]C(N3CCCCC3)=C2)C[C@H]1C(=O)[O-]	REAL300004308006	1	52	0.0	-74.78	394.52	8.35	-66.43
CC1=CC(C(=O)[O-])=CC=C1CC(=O)NCC1=CC=[NH+]C(N2CCCCC2)=C1	REAL300004308007	1	52	0.0	-83.65	407.90	9.30	-74.35
O=C([O-])C1=CSC(CC(=O)NCC2=CC=[NH+]C(N3CCCCC3)=C2)=C1	REAL300004308008	1	46	0.0	-78.31	382.73	7.98	-70.33
O=C([O-])C1=CC=C(CC(=O)NCC2=CC=[NH+]C(N3CCCCC3)=C2)C=C1F	REAL300004308009	1	49	0.0	-84.96	395.67	8.86	-76.10
CC1(C)[C@H](C(=O)[O-])[C@@H]1C(=O)NCC1=CC=[NH+]C(N2CCCCC2)=C1	REAL300004308010	1	49	0.0	-63.26	373.16	7.70	-55.56
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O=C([O-])C12CCC(C(=O)NCC3=CC=[NH+]C(N4CCCCC4)=C3)(CC1)CC2	REAL300004308012	1	56	0.0	-72.60	410.05	9.06	-63.54
CC[NH+](CC)CCOC1=CC=CC=C1NC(=O)C1=CC=C(C(=O)[O-])C=C1	REAL300004308013	0	50	0.0	-71.99	387.55	9.92	-62.07
CC[NH+](CC)CCOC1=CC=CC=C1NC(=O)C1=CC=CC(OCC(=O)[O-])=C1	REAL300004308014	0	54	0.0	-86.49	421.61	10.48	-76.01
CC[NH+](CC)CCOC1=CC=CC=C1NC(=O)C1=CC=CC(C(=O)[O-])=C1	REAL300004308015	0	50	0.0	-89.29	390.53	10.20	-79.09
CC[NH+](CC)CCOC1=CC=CC=C1NC(=O)C1=CC=C(C(=O)[O-])S1	REAL300004308016	0	47	0.0	-65.18	386.12	9.34	-55.84
CC[NH+](CC)CCOC1=CC=CC=C1NC(=O)C1=CC=CC(C(=O)[O-])=N1	REAL300004308017	0	49	0.0	-58.91	388.91	8.49	-50.42
CC[NH+](CC)CCOC1=CC=CC=C1NC(=O)CCC1=CC=C(C(=O)[O-])C=C1	REAL300004308018	0	56	0.0	-79.02	433.69	11.41	-67.61
CC[NH+](CC)CCOC1=CC=CC=C1NC(=O)C1=CC=NC(C(=O)[O-])=C1	REAL300004308019	0	49	0.0	-90.62	386.61	8.45	-82.17
CC[NH+](CC)CCOC1=CC=CC=C1NC(=O)C=CC1=CC=C(C(=O)[O-])C=C1	REAL300004308020	0	54	0.0	-77.89	422.06	11.11	-66.78
CC[NH+](CC)CCOC1=CC=CC=C1NC(=O)C1=CC=C(C(=O)[O-])O1	REAL300004308021	0	47	0.0	-57.13	372.69	8.36	-48.77
CC[NH+](CC)CCOC1=CC=CC=C1NC(=O)CCC1=CC=CC=C1C(=O)[O-]	REAL300004308022	0	56	0.0	-65.87	429.55	11.41	-54.46
CC[NH+](CC)CCOC1=CC=CC=C1NC(=O)CC1=CC=CC(C(=O)[O-])=C1	REAL300004308023	0	53	0.0	-88.89	412.29	10.60	-78.29
CC[NH+](CC)CCOC1=CC=CC=C1NC(=O)C1CCCC(C(=O)[O-])C1	REAL300004308024	0	56	0.0	-88.23	405.75	9.99	-78.24
CC[NH+](CC)CCOC1=CC=CC=C1NC(=O)C1=CC=C(C(=O)[O-])N=C1	REAL300004308025	0	49	0.0	-71.15	382.77	8.16	-62.99
CC[NH+](CC)CCOC1=CC=CC=C1NC(=O)C1=CC=C(C(=O)[O-])C=N1	REAL300004308026	0	49	0.0	-61.95	384.95	8.19	-53.76
CC[NH+](CC)CCOC1=CC=CC=C1NC(=O)CC(C)(C)CC(=O)[O-]	REAL300004308027	0	55	0.0	-75.99	400.65	9.64	-66.35
CC[NH+](CC)CCOC1=CC=CC=C1NC(=O)C1=CC=C(C(=O)[O-])C=C1F	REAL300004308028	0	50	0.0	-73.71	390.79	10.02	-63.69
CC[NH+](CC)CCOC1=CC=CC=C1NC(=O)C1=CN=C(C(=O)[O-])C=N1	REAL300004308029	0	48	0.0	-65.95	383.75	6.62	-59.33
CC[NH+](CC)CCOC1=CC=CC=C1NC(=O)[C@H]1CC[C@H](C(=O)[O-])CC1	REAL300004308030	0	56	0.0	-74.45	413.27	10.18	-64.27
CC[NH+](CC)CCOC1=CC=CC=C1NC(=O)C1CCC(C(=O)[O-])CC1	REAL300004308031	0	56	0.0	-74.92	417.40	10.45	-64.47
CC[NH+](CC)CCOC1=CC=CC=C1NC(=O)CC1=CC=C(C(=O)[O-])C=C1	REAL300004308032	0	53	0.0	-89.93	416.16	10.89	-79.04
CC[NH+](CC)CCOC1=CC=CC=C1NC(=O)CN1C=C(C(=O)[O-])N=N1	REAL300004308033	0	49	0.0	-91.53	393.31	6.87	-84.66
CC[NH+](CC)CCOC1=CC=CC=C1NC(=O)C1=CC=C(C(=O)[O-])C(C)=N1	REAL300004308034	0	52	0.0	-65.62	407.55	9.05	-56.57
CC[NH+](CC)CCOC1=CC=CC=C1NC(=O)C1=CC=C(C(=O)[O-])C=C1	REAL300004308035	0	50	0.0	-71.99	387.55	9.92	-62.07
CC[NH+](CC)CCOC1=CC=CC=C1NC(=O)[C@H]1CC[C@@H](C(=O)[O-])C1	REAL300004308036	0	53	0.0	-83.03	396.07	9.49	-73.54
CC[NH+](CC)CCOC1=CC=CC=C1NC(=O)C1=CC=CC(CC(=O)[O-])=C1	REAL300004308037	0	53	0.0	-83.26	412.71	10.97	-72.29
CC[NH+](CC)CCOC1=CC=CC=C1NC(=O)C1=C(CC(=O)[O-])OC=C1	REAL300004308038	0	50	0.0	-77.51	394.29	9.10	-68.41
CC[NH+](CC)CCOC1=CC=CC=C1NC(=O)C1=C(CC(=O)[O-])OC=C1C	REAL300004308039	0	53	0.0	-64.04	420.79	9.75	-54.29
CC[NH+](CC)CCOC1=CC=CC=C1NC(=O)C1=CC(C(=O)[O-])=CC=N1	REAL300004308040	0	49	0.0	-73.51	384.49	8.23	-65.28
CC[NH+](CC)CCOC1=CC=CC=C1NC(=O)CC1CCC(C(=O)[O-])CC1	REAL300004308041	0	59	0.0	-83.44	435.46	11.18	-72.26
CC[NH+](CC)CCOC1=CC=CC=C1NC(=O)CC(C)(C)CC(=O)[O-]	REAL300004308042	0	55	0.0	-75.99	400.65	9.64	-66.35
CC[NH+](CC)CCOC1=CC=CC=C1NC(=O)CCCC(=O)[O-]	REAL300004308043	0	49	0.0	-80.14	378.30	8.81	-71.33
CC[NH+](CC)CCOC1=CC=CC=C1NC(=O)CC(C)CC(=O)[O-]	REAL300004308044	0	52	0.0	-77.50	386.30	9.01	-68.49
CC[NH+](CC)CCOC1=CC=CC=C1NC(=O)C1=CC=NC2=C(C(=O)[O-])C=NN21	REAL300004308045	0	52	0.0	-72.55	412.67	9.51	-63.04
CC[NH+](CC)CCOC1=CC=CC=C1NC(=O)C1=NOC(C(=O)[O-])=C1	REAL300004308046	0	46	0.0	-61.18	367.76	7.52	-53.66
CC[NH+](CC)CCOC1=CC=CC=C1NC(=O)C1=C(C)OC(C(=O)[O-])=C1	REAL300004308047	0	50	0.0	-64.25	394.98	9.33	-54.92
CC[NH+](CC)CCOC1=CC=CC=C1NC(=O)C1=CC(C)=C(C(=O)[O-])O1	REAL300004308048	0	50	0.0	-60.23	396.18	9.16	-51.07
CC[NH+](CC)CCOC1=CC=CC=C1NC(=O)CN1C=C(C(=O)[O-])C=N1	REAL300004308049	0	50	0.0	-87.35	398.23	8.36	-78.99
CC[NH+](CC)CCOC1=CC=CC=C1NC(=O)C1=CC=C(C=CC(=O)[O-])O1	REAL300004308050	0	51	0.0	-61.36	406.44	9.52	-51.84
CC[NH+](CC)CCOC1=CC=CC=C1NC(=O)C1=CC=C(OCC(=O)[O-])C=C1	REAL300004308051	0	54	0.0	-73.16	418.57	10.19	-62.97
CC[NH+](CC)CCOC1=CC=CC=C1NC(=O)CCSCC(=O)[O-]	REAL300004308052	0	50	0.0	-73.32	401.32	9.40	-63.92
CC[NH+](CC)CCOC1=CC=CC=C1NC(=O)C1=CC=C(C(=O)[O-])C=N1	REAL300004308053	0	49	0.0	-61.95	384.95	8.19	-53.76
CC[NH+](CC)CCOC1=CC=CC=C1NC(=O)COCC(=O)[O-]	REAL300004308054	0	47	0.0	-82.77	370.42	7.97	-74.80
CC[NH+](CC)CCOC1=CC=CC=C1NC(=O)C1=CC(C(=O)[O-])=NN1C	REAL300004308055	0	50	0.0	-85.05	388.30	7.76	-77.29
CC[NH+](CC)CCOC1=CC=CC=C1NC(=O)[C@H]1C[C@@H](C)[C@H](C(=O)[O-])O1	REAL300004308056	0	54	0.0	-78.08	409.84	9.34	-68.74
CC[NH+](CC)CCOC1=CC=CC=C1NC(=O)C1=CC=C(CC(=O)[O-])C=C1	REAL300004308057	0	53	0.0	-68.58	414.04	10.95	-57.63
CC[NH+](CC)CCOC1=CC=CC=C1NC(=O)C1=CC=C(C=CC(=O)[O-])C=C1	REAL300004308058	0	54	0.0	-74.39	419.64	11.22	-63.17
CC[NH+](CC)CCOC1=CC=CC=C1NC(=O)C=CC1=CC(C(=O)[O-])=CO1	REAL300004308059	0	51	0.0	-75.60	410.54	9.67	-65.93
CC[NH+](CC)CCOC1=CC=CC=C1NC(=O)COCC1=C(C(=O)[O-])N=CO1	REAL300004308060	0	53	0.0	-89.53	424.27	5.85	-83.68
CC[NH+](CC)CCOC1=CC=CC=C1NC(=O)C=CC1=CC=C(C(=O)[O-])O1	REAL300004308061	0	51	0.0	-69.13	411.23	10.05	-59.08
CC[NH+](CC)CCOC1=CC=CC=C1NC(=O)[C@H]1CC[C@@H](C(=O)[O-])C1	REAL300004308062	0	53	0.0	-83.03	396.07	9.49	-73.54
CC[NH+](CC)CCOC1=CC=CC=C1NC(=O)C1=CC=C(C)C(C(=O)[O-])=C1	REAL300004308063	0	53	0.0	-90.59	409.71	10.84	-79.75
CC[NH+](CC)CCOC1=CC=CC=C1NC(=O)C1=CN=CC(C(=O)[O-])=C1	REAL300004308064	0	49	0.0	-76.45	387.01	8.37	-68.08
CC[NH+](CC)CCOC1=CC=CC=C1NC(=O)C1=CC(C(=O)[O-])=CN=C1C	REAL300004308065	0	52	0.0	-54.45	398.45	8.82	-45.63
CC[NH+](CC)CCOC1=CC=CC=C1NC(=O)CN1C=CC(C(=O)[O-])=N1	REAL300004308066	0	50	0.0	-98.55	397.57	8.37	-90.18
CC[NH+](CC)CCOC1=CC=CC=C1NC(=O)CCCN1C=CC(C(=O)[O-])=N1	REAL300004308067	0	56	0.0	-99.21	441.53	9.71	-89.50
CC[NH+](CC)CCOC1=CC=CC=C1NC(=O)[C@H]1CC[C@H]1C(=O)[O-]	REAL300004308068	0	50	0.0	-51.21	376.15	9.41	-41.80
CC[NH+](CC)CCOC1=CC=CC=C1NC(=O)[C@H]1CC[C@@H](CCC(=O)[O-])O1	REAL300004308069	0	57	0.0	-88.04	434.36	10.03	-78.01
CC[NH+](CC)CCOC1=CC=CC=C1NC(=O)CC[C@@H]1C[C@H](C(=O)[O-])CO1	REAL300004308070	0	57	0.0	-76.00	429.08	8.75	-67.25
CC[NH+](CC)CCOC1=CC=CC=C1NC(=O)[C@H]1CC[C@H]1C(=O)[O-]	REAL300004308071	0	50	0.0	-51.21	376.15	9.41	-41.80
CC[NH+](CC)CCOC1=CC=CC=C1NC(=O)[C@H]1C[C@H]1C(=O)[O-]	REAL300004308072	0	47	0.0	-79.41	359.40	9.05	-70.36
CC[NH+](CC)CCOC1=CC=CC=C1NC(=O)C1=C(C)C=C(C(=O)[O-])O1	REAL300004308073	0	50	0.0	-59.68	396.06	9.26	-50.42
CC[NH+](CC)CCOC1=CC=CC=C1NC(=O)[C@@H]1C2C=CC(CC2)[C@@H]1C(=O)[O-]	REAL300004308074	0	58	0.0	-60.96	413.58	11.43	-49.53
CCC(C(=O)[O-])C(=O)NC1=CC=CC=C1OCC[NH+](CC)CC	REAL300004308075	0	49	0.0	-56.97	376.38	8.65	-48.32
CC[NH+](CC)CCOC1=CC=CC=C1NC(=O)C(C(=O)[O-])C(C)C	REAL300004308076	0	52	0.0	-63.74	391.78	9.21	-54.53
CC[NH+](CC)CCOC1=CC=CC=C1NC(=O)[C@H]1CCCC[C@H]1C(=O)[O-]	REAL300004308077	0	56	0.0	-74.22	400.78	10.56	-63.66
CC[NH+](CC)CCOC1=CC=CC=C1NC(=O)CN1CCCC(C(=O)[O-])C1	REAL300004308078	0	58	0.0	-73.22	426.80	7.98	-65.24
CC[NH+](CC)CCOC1=CC=CC=C1NC(=O)[C@@H]1C[C@H]1C(=O)[O-]	REAL300004308079	0	47	0.0	-70.91	364.75	8.47	-62.44
CC[NH+](CC)CCOC1=CC=CC=C1NC(=O)C1CC2(CC2C(=O)[O-])C1	REAL300004308080	0	54	0.0	-64.76	410.00	10.28	-54.48
CC[NH+](CC)CCOC1=CC=CC=C1NC(=O)[C@H]1C[C@@H](C(=O)[O-])C1	REAL300004308081	0	50	0.0	-73.64	379.65	8.92	-64.72
CC[NH+](CC)CCOC1=CC=CC=C1NC(=O)[C@H]1C[C@]1(C(=O)[O-])C(C)C	REAL300004308082	0	56	0.0	-90.23	418.28	11.19	-79.04
CC[NH+](CC)CCOC1=CC=CC=C1NC(=O)C1=CC(C(=O)[O-])=CC=C1C	REAL300004308083	0	53	0.0	-55.98	402.33	10.62	-45.36
CC[NH+](CC)CCOC1=CC=CC=C1NC(=O)C1CC(C)(C(=O)[O-])C1	REAL300004308084	0	53	0.0	-63.89	396.74	9.34	-54.55
CC[NH+](CC)CCOC1=CC=CC=C1NC(=O)C1=CC(C(=O)[O-])=NN1	REAL300004308085	0	47	0.0	-76.40	371.43	6.35	-70.05
CC[NH+](CC)CCOC1=CC=CC=C1NC(=O)C1=NNC(C(=O)[O-])=C1	REAL300004308085	1	47	0.0	-64.65	371.97	6.28	-58.37
CC[NH+](CC)CCOC1=CC=CC=C1NC(=O)C1=CN=CC(C(=O)[O-])=C1C	REAL300004308086	0	52	0.0	-74.15	396.08	8.98	-65.17
CCCC(C(=O)[O-])C(=O)NC1=CC=CC=C1OCC[NH+](CC)CC	REAL300004308087	0	52	0.0	-60.60	393.81	9.14	-51.46
CC[NH+](CC)CCOC1=CC=CC=C1NC(=O)C1=CC=C(C(=O)[O-])C=C1C	REAL300004308088	0	53	0.0	-72.96	403.36	10.62	-62.34
CC[NH+](CC)CCOC1=CC=CC=C1NC(=O)C1=CC=C(C(=O)[O-])C=C1Cl	REAL300004308089	0	50	0.0	-70.93	400.09	10.44	-60.49
CC[NH+](CC)CCOC1=CC=CC=C1NC(=O)C1CC2(CC(C(=O)[O-])C2)C1	REAL300004308090	0	57	0.0	-76.97	432.75	11.06	-65.91
CC[NH+](CC)CCOC1=CC=CC=C1NC(=O)C1=CC(OC)=CC(C(=O)[O-])=N1	REAL300004308091	0	53	0.0	-55.75	419.33	7.82	-47.93
CC[NH+](CC)CCOC1=CC=CC=C1NC(=O)C1=CC=C(C(=O)[O-])N1C	REAL300004308092	0	51	0.0	-65.67	392.09	9.55	-56.12
CC[NH+](CC)CCOC1=CC=CC=C1NC(=O)C1=CC=C(CCC(=O)[O-])C=C1	REAL300004308093	0	56	0.0	-72.35	431.15	11.48	-60.87
CC[NH+](CC)CCOC1=CC=CC=C1NC(=O)CC1(CC(=O)[O-])CC1	REAL300004308094	0	53	0.0	-74.71	399.59	9.62	-65.09
CC[NH+](CC)CCOC1=CC=CC=C1NC(=O)C1CC2(C1)C(C(=O)[O-])C2(F)F	REAL300004308095	0	54	0.0	-73.99	425.57	10.73	-63.26
CC[NH+](CC)CCOC1=CC=CC=C1NC(=O)C1=CSC(C(=O)[O-])=N1	REAL300004308096	0	46	0.0	-57.26	380.47	7.35	-49.91
CC[NH+](CC)CCOC1=CC=CC=C1NC(=O)C(OC)C(=O)[O-]	REAL300004308097	0	47	0.0	-63.79	366.66	7.82	-55.97
CC[NH+](CC)CCOC1=CC=CC=C1NC(=O)[C@@]1(C)C[C@H]1C(=O)[O-]	REAL300004308098	0	50	0.0	-81.18	380.94	9.43	-71.75
CC[NH+](CC)CCOC1=CC=CC=C1NC(=O)C1=C(C)SC(C(=O)[O-])=C1	REAL300004308099	0	50	0.0	-59.72	396.83	9.76	-49.96
CC[NH+](CC)CCOC1=CC=CC=C1NC(=O)CCC1=CC=CN=C1C(=O)[O-]	REAL300004308100	0	55	0.0	-75.02	421.64	9.38	-65.64
CC[NH+](CC)CCOC1=CC=CC=C1NC(=O)C(C)C(=O)[O-]	REAL300004308101	0	46	0.0	-77.07	348.92	8.48	-68.59
CC[NH+](CC)CCOC1=CC=CC=C1NC(=O)/C=C/C1=CC=C(C(=O)[O-])C=C1	REAL300004308102	0	54	0.0	-78.52	426.33	11.37	-67.15
CC[NH+](CC)CCOC1=CC=CC=C1NC(=O)C1=CC2=C(N1)C(C(=O)[O-])=CO2	REAL300004308103	0	51	0.0	-62.33	408.02	8.38	-53.95
CC[NH+](CC)CCOC1=CC=CC=C1NC(=O)C1=CC=CC(C(=O)[O-])=C1C	REAL300004308104	0	53	0.0	-82.47	401.94	10.73	-71.74
CC[NH+](CC)CCOC1=CC=CC=C1NC(=O)C=CC1=CC=C(C(=O)[O-])N=C1	REAL300004308105	0	53	0.0	-79.80	421.07	9.63	-70.17
CC[NH+](CC)CCOC1=CC=CC=C1NC(=O)C1=CC(C(=O)[O-])=CS1	REAL300004308106	0	47	0.0	-79.15	385.05	9.19	-69.96
CC[NH+](CC)CCOC1=CC=CC=C1NC(=O)[C@@H]1[C@H]2CC[C@H](O2)[C@@H]1C(=O)[O-]	REAL300004308107	0	55	0.0	-73.85	409.32	8.60	-65.25
CC[NH+](CC)CCOC1=CC=CC=C1NC(=O)[C@@]1(C(C)C)C[C@H]1C(=O)[O-]	REAL300004308108	0	56	0.0	-58.85	412.15	10.97	-47.88
CC[NH+](CC)CCOC1=CC=CC=C1NC(=O)CC1=CC=C(C(=O)[O-])C=C1C	REAL300004308109	0	56	0.0	-90.88	432.86	11.35	-79.53
CC[NH+](CC)CCOC1=CC=CC=C1NC(=O)CC1=CC(C(=O)[O-])=CS1	REAL300004308110	0	50	0.0	-87.81	407.71	10.02	-77.79
CC[NH+](CC)CCOC1=CC=CC=C1NC(=O)CC1=CC=C(C(=O)[O-])C(F)=C1	REAL300004308111	0	53	0.0	-93.11	420.70	10.91	-82.20
CC[NH+](CC)CCOC1=CC=CC=C1NC(=O)[C@H]1[C@@H](C(=O)[O-])C1(C)C	REAL300004308112	0	53	0.0	-70.08	390.37	10.03	-60.05
O=C([O-])C1=CC=C(C(=O)NCC2=CC=[NH+]C(N3CCCC3)=C2)C=C1	REAL300004308113	1	43	0.0	-71.37	351.42	7.26	-64.11
O=C([O-])COC1=CC=CC(C(=O)NCC2=CC=[NH+]C(N3CCCC3)=C2)=C1	REAL300004308114	1	47	0.0	-78.61	382.51	7.53	-71.08
O=C([O-])C1=CC=CC(C(=O)NCC2=CC=[NH+]C(N3CCCC3)=C2)=C1	REAL300004308115	1	43	0.0	-81.49	351.43	7.25	-74.24
O=C([O-])C1=CC=C(C(=O)NCC2=CC=[NH+]C(N3CCCC3)=C2)S1	REAL300004308116	1	40	0.0	-63.57	345.73	6.41	-57.16
O=C([O-])C1=CC=CC(C(=O)NCC2=CC=[NH+]C(N3CCCC3)=C2)=N1	REAL300004308117	1	42	0.0	-56.39	349.55	5.52	-50.87
CC(SC1=CC=CC=C1C(=O)NCC1=CC=[NH+]C(N2CCCC2)=C1)C(=O)[O-]	REAL300004308118	1	50	0.0	-76.30	406.36	9.10	-67.20
CCOC1=CC(C(=O)NCC2=CC=[NH+]C(N3CCCC3)=C2)=CC=C1OCC(=O)[O-]	REAL300004308119	1	54	0.0	-76.75	433.50	8.21	-68.54
O=C([O-])C1=CC=C(CCC(=O)NCC2=CC=[NH+]C(N3CCCC3)=C2)C=C1	REAL300004308120	1	49	0.0	-75.77	397.50	8.74	-67.03
O=C([O-])C1=CC(C(=O)NCC2=CC=[NH+]C(N3CCCC3)=C2)=CC=N1	REAL300004308121	1	42	0.0	-83.79	347.52	5.49	-78.30
O=C(C=CC1=CC=C(C(=O)[O-])C=C1)NCC1=CC=[NH+]C(N2CCCC2)=C1	REAL300004308122	1	47	0.0	-75.58	385.95	8.44	-67.14
O=C([O-])C1=CC(C(=O)NCC2=CC=[NH+]C(N3CCCC3)=C2)=CC([N+](=O)[O-])=C1	REAL300004308123	1	45	0.0	-72.21	379.59	7.91	-64.30
O=C([O-])C1=CC(C(=O)NCC2=CC=[NH+]C(N3CCCC3)=C2)=CC([N+](=O)[O-])=C1	REAL300004308124	1	45	0.0	-72.21	379.59	7.91	-64.30
O=C([O-])C1=NN(C2=CC=CC=C2)C(C(=O)NCC2=CC=[NH+]C(N3CCCC3)=C2)=C1	REAL300004308125	1	50	0.0	-71.74	409.59	8.26	-63.48
O=C([O-])C1=CC=C(C(=O)NCC2=CC=[NH+]C(N3CCCC3)=C2)O1	REAL300004308126	1	40	0.0	-58.20	337.86	5.64	-52.56
O=C([O-])C1=CC=CC=C1CCC(=O)NCC1=CC=[NH+]C(N2CCCC2)=C1	REAL300004308127	1	49	0.0	-65.37	388.84	8.48	-56.89
CC1=CC(C(=O)NCC2=CC=[NH+]C(N3CCCC3)=C2)=CC(C)=C1OCC(=O)[O-]	REAL300004308128	1	53	0.0	-73.78	426.53	9.08	-64.70
O=C([O-])C1=CC(CC(=O)NCC2=CC=[NH+]C(N3CCCC3)=C2)=CC=C1	REAL300004308129	1	46	0.0	-79.35	376.10	7.92	-71.43
O=C([O-])C1CCCC(C(=O)NCC2=CC=[NH+]C(N3CCCC3)=C2)C1	REAL300004308130	1	49	0.0	-80.49	371.02	7.32	-73.17
O=C([O-])C1=CC=C(C(=O)NCC2=CC=[NH+]C(N3CCCC3)=C2)C=N1	REAL300004308131	1	42	0.0	-71.00	347.30	5.48	-65.52
O=C([O-])C1=CC=C(C(=O)NCC2=CC=[NH+]C(N3CCCC3)=C2)N=C1	REAL300004308132	1	42	0.0	-61.21	348.83	5.51	-55.70
CC(C)(CC(=O)[O-])CC(=O)NCC1=CC=[NH+]C(N2CCCC2)=C1	REAL300004308133	1	48	0.0	-70.42	360.59	6.68	-63.74
O=C([O-])C1=CC=C(C(=O)NCC2=CC=[NH+]C(N3CCCC3)=C2)C(F)=C1	REAL300004308134	1	43	0.0	-71.65	355.95	7.33	-64.32
O=C([O-])C1=CN=C(C(=O)NCC2=CC=[NH+]C(N3CCCC3)=C2)C=N1	REAL300004308135	1	41	0.0	-63.88	344.42	3.66	-60.22
O=C([O-])[C@H]1CC[C@H](C(=O)NCC2=CC=[NH+]C(N3CCCC3)=C2)CC1	REAL300004308136	1	49	0.0	-70.92	377.56	7.49	-63.43
O=C([O-])C1CCC(C(=O)NCC2=CC=[NH+]C(N3CCCC3)=C2)CC1	REAL300004308137	1	49	0.0	-70.90	377.57	7.49	-63.41
O=C([O-])C1=CC=C(CC(=O)NCC2=CC=[NH+]C(N3CCCC3)=C2)C=C1	REAL300004308138	1	46	0.0	-83.18	376.10	7.93	-75.25
O=C([O-])C1=CN(CC(=O)NCC2=CC=[NH+]C(N3CCCC3)=C2)N=N1	REAL300004308139	1	42	0.0	-84.53	353.25	3.91	-80.62
CC1=NC(C(=O)NCC2=CC=[NH+]C(N3CCCC3)=C2)=CC=C1C(=O)[O-]	REAL300004308140	1	45	0.0	-61.33	365.11	6.03	-55.30
O=C([O-])C1=CC=C(C(=O)NCC2=CC=[NH+]C(N3CCCC3)=C2)C=C1	REAL300004308141	1	43	0.0	-71.37	351.42	7.26	-64.11
O=C([O-])[C@@H]1CC[C@H](C(=O)NCC2=CC=[NH+]C(N3CCCC3)=C2)C1	REAL300004308142	1	46	0.0	-76.54	358.51	6.80	-69.74
O=C([O-])CC1=CC=CC(C(=O)NCC2=CC=[NH+]C(N3CCCC3)=C2)=C1	REAL300004308143	1	46	0.0	-74.34	373.62	8.02	-66.32
O=C([O-])CC1=C(C(=O)NCC2=CC=[NH+]C(N3CCCC3)=C2)C=CO1	REAL300004308144	1	43	0.0	-72.58	353.90	6.16	-66.42
CC1=COC(CC(=O)[O-])=C1C(=O)NCC1=CC=[NH+]C(N2CCCC2)=C1	REAL300004308145	1	46	0.0	-73.25	380.72	6.78	-66.47
O=C([O-])C1=CC=NC(C(=O)NCC2=CC=[NH+]C(N3CCCC3)=C2)=C1	REAL300004308146	1	42	0.0	-69.32	349.03	5.53	-63.79
O=C([O-])C12CC(C(=O)NCC3=CC=[NH+]C(N4CCCC4)=C3)(C1)C2	REAL300004308147	1	44	0.0	-68.95	354.66	6.83	-62.12
O=C([O-])C1(C(=O)NCC2=CC=[NH+]C(N3CCCC3)=C2)CCC1	REAL300004308148	1	43	0.0	-53.76	338.23	6.24	-47.52
O=C([O-])C1CCC(CC(=O)NCC2=CC=[NH+]C(N3CCCC3)=C2)CC1	REAL300004308149	1	52	0.0	-77.62	396.24	8.18	-69.44
O=C([O-])C12CCC(C(=O)NCC3=CC=[NH+]C(N4CCCC4)=C3)(CC1)C2	REAL300004308150	1	50	0.0	-79.51	385.40	7.64	-71.87
O=C([O-])C12CCC(C(=O)NCC3=CC=[NH+]C(N4CCCC4)=C3)(CC1)CC2	REAL300004308151	1	53	0.0	-73.21	394.99	8.15	-65.06
CC(C)(CC(=O)[O-])CC(=O)NCC1=CC=[NH+]C(N2CCCC2)=C1	REAL300004308152	1	48	0.0	-70.42	360.59	6.68	-63.74
CC(CC(=O)[O-])CC(=O)NCC1=CC=[NH+]C(N2CCCC2)=C1	REAL300004308153	1	45	0.0	-72.22	350.84	6.30	-65.92
O=C([O-])C1=C2N=CC=C(C(=O)NCC3=CC=[NH+]C(N4CCCC4)=C3)N2N=C1	REAL300004308154	1	45	0.0	-70.98	373.29	6.56	-64.42
O=C([O-])CC1=C(C(=O)NCC2=CC=[NH+]C(N3CCCC3)=C2)NC2=CC=CC=C21	REAL300004308155	1	50	0.0	-78.04	403.59	7.95	-70.09
O=C([O-])C1=CC(C(=O)NCC2=CC=[NH+]C(N3CCCC3)=C2)=NO1	REAL300004308156	1	39	0.0	-59.70	332.30	4.82	-54.88
O=C([O-])C1(C(=O)NCC2=CC=[NH+]C(N3CCCC3)=C2)CCCC1	REAL300004308157	1	46	0.0	-57.09	355.59	6.93	-50.16
O=C([O-])C1=CC=C2CCCC(CC(=O)NCC3=CC=[NH+]C(N4CCCC4)=C3)C2=C1	REAL300004308158	1	56	0.0	-70.32	430.31	10.15	-60.17
CC1=C(C(=O)NCC2=CC=[NH+]C(N3CCCC3)=C2)C=C(C(=O)[O-])O1	REAL300004308159	1	43	0.0	-63.03	354.57	6.40	-56.63
CC1=C(C(=O)[O-])OC(C(=O)NCC2=CC=[NH+]C(N3CCCC3)=C2)=C1	REAL300004308160	1	43	0.0	-58.45	355.78	6.22	-52.23
O=C([O-])C1=CN(CC(=O)NCC2=CC=[NH+]C(N3CCCC3)=C2)N=C1	REAL300004308161	1	43	0.0	-80.39	358.17	5.40	-74.99
O=C([O-])C=CC1=CC=C(C(=O)NCC2=CC=[NH+]C(N3CCCC3)=C2)O1	REAL300004308162	1	44	0.0	-61.69	370.98	6.83	-54.86
O=C([O-])C1(C(=O)NCC2=CC=[NH+]C(N3CCCC3)=C2)CC2(CCC2)C1	REAL300004308163	1	50	0.0	-53.40	382.56	7.95	-45.45
O=C([O-])COC1=CC=C(C(=O)NCC2=CC=[NH+]C(N3CCCC3)=C2)C=C1	REAL300004308164	1	47	0.0	-71.31	382.44	7.54	-63.77
O=C([O-])C1=NN(C2=CC=CC=C2)C(C(=O)NCC2=CC=[NH+]C(N3CCCC3)=C2)C1	REAL300004308165	1	52	0.0	-78.31	419.72	7.83	-70.48
O=C([O-])CSCCC(=O)NCC1=CC=[NH+]C(N2CCCC2)=C1	REAL300004308166	1	43	0.0	-68.71	361.27	6.45	-62.26
O=C([O-])C1=CC=C(C(=O)NCC2=CC=[NH+]C(N3CCCC3)=C2)N=C1	REAL300004308167	1	42	0.0	-61.21	348.83	5.51	-55.70
CN1N=C(C(=O)[O-])C=C1C(=O)NCC1=CC=[NH+]C(N2CCCC2)=C1	REAL300004308168	1	43	0.0	-68.42	353.92	4.91	-63.51
C[C@@H]1C[C@H](C(=O)NCC2=CC=[NH+]C(N3CCCC3)=C2)O[C@H]1C(=O)[O-]	REAL300004308169	1	47	0.0	-77.77	373.76	6.77	-71.00
CC(C)(CCC(=O)[O-])C(=O)NCC1=CC=[NH+]C(N2CCCC2)=C1	REAL300004308170	1	48	0.0	-75.50	369.40	6.80	-68.70
O=C([O-])CC1=CC=C(C(=O)NCC2=CC=[NH+]C(N3CCCC3)=C2)C=C1	REAL300004308171	1	46	0.0	-67.81	373.61	8.03	-59.78
O=C([O-])C=CC1=CC=C(C(=O)NCC2=CC=[NH+]C(N3CCCC3)=C2)C=C1	REAL300004308172	1	47	0.0	-72.94	383.51	8.55	-64.39
O=C(C=CC1=CC(C(=O)[O-])=CO1)NCC1=CC=[NH+]C(N2CCCC2)=C1	REAL300004308173	1	44	0.0	-72.07	370.50	6.69	-65.38
O=C([O-])CCC1=CC=CC=C1C(=O)NCC1=CC=[NH+]C(N2CCCC2)=C1	REAL300004308174	1	49	0.0	-77.81	386.44	8.79	-69.02
O=C([O-])C1=C(COCC(=O)NCC2=CC=[NH+]C(N3CCCC3)=C2)OC=N1	REAL300004308175	1	46	0.0	-79.66	384.20	2.99	-76.67
O=C(C=CC1=CC=C(C(=O)[O-])O1)NCC1=CC=[NH+]C(N2CCCC2)=C1	REAL300004308176	1	44	0.0	-67.07	372.04	7.06	-60.01
O=C([O-])[C@@H]1CC[C@H](C(=O)NCC2=CC=[NH+]C(N3CCCC3)=C2)C1	REAL300004308177	1	46	0.0	-76.54	358.51	6.80	-69.74
CC1=CC=C(C(=O)NCC2=CC=[NH+]C(N3CCCC3)=C2)C=C1C(=O)[O-]	REAL300004308178	1	46	0.0	-80.75	367.61	7.76	-72.99
O=C([O-])C1=CN=CC(C(=O)NCC2=CC=[NH+]C(N3CCCC3)=C2)=C1	REAL300004308179	1	42	0.0	-73.37	346.59	5.47	-67.90
CC1=NC=C(C(=O)[O-])C=C1C(=O)NCC1=CC=[NH+]C(N2CCCC2)=C1	REAL300004308180	1	45	0.0	-56.79	362.90	6.12	-50.67
O=C([O-])C1=NN(CC(=O)NCC2=CC=[NH+]C(N3CCCC3)=C2)C=C1	REAL300004308181	1	43	0.0	-91.96	357.51	5.42	-86.54
O=C([O-])C1=NN(CCCC(=O)NCC2=CC=[NH+]C(N3CCCC3)=C2)C=C1	REAL300004308182	1	49	0.0	-91.45	401.12	6.79	-84.66
O=C([O-])[C@@H]1CC[C@@H]1C(=O)NCC1=CC=[NH+]C(N2CCCC2)=C1	REAL300004308183	1	43	0.0	-51.72	339.81	6.13	-45.59
O=C([O-])CC[C@@H]1CC[C@H](C(=O)NCC2=CC=[NH+]C(N3CCCC3)=C2)O1	REAL300004308184	1	50	0.0	-79.55	394.99	7.17	-72.38
O=C(CC[C@@H]1C[C@H](C(=O)[O-])CO1)NCC1=CC=[NH+]C(N2CCCC2)=C1	REAL300004308185	1	50	0.0	-71.26	394.24	6.06	-65.20
O=C([O-])[C@@H]1CC[C@@H]1C(=O)NCC1=CC=[NH+]C(N2CCCC2)=C1	REAL300004308186	1	43	0.0	-51.72	339.81	6.13	-45.59
CC1=C(C(=O)NCC2=CC=[NH+]C(N3CCCC3)=C2)OC(C(=O)[O-])=C1	REAL300004308187	1	43	0.0	-58.42	355.67	6.32	-52.10
O=C([O-])[C@H]1C2C=CC(CC2)[C@H]1C(=O)NCC1=CC=[NH+]C(N2CCCC2)=C1	REAL300004308188	1	51	0.0	-62.71	382.73	8.38	-54.33
CC(C)C(C(=O)[O-])C(=O)NCC1=CC=[NH+]C(N2CCCC2)=C1	REAL300004308189	1	45	0.0	-54.51	344.09	6.36	-48.15
O=C([O-])[C@@H]1CCCC[C@@H]1C(=O)NCC1=CC=[NH+]C(N2CCCC2)=C1	REAL300004308190	1	49	0.0	-70.63	364.79	8.01	-62.62
O=C([O-])C1CCC[N@H+](CC(=O)NCC2=CC=NC(N3CCCC3)=C2)C1	REAL300004308191	0	51	0.0	-51.63	390.69	7.36	-44.27
O=C([O-])C1CCC[N@@H+](CC(=O)NCC2=CC=NC(N3CCCC3)=C2)C1	REAL300004308191	1	51	0.0	-49.08	384.46	7.34	-41.74
O=C([O-])C1(C(=O)NCC2=CC=[NH+]C(N3CCCC3)=C2)CC1C1=CC=CC=C1	REAL300004308192	1	50	0.0	-46.30	391.36	9.07	-37.23
O=C([O-])CC1=C(C(=O)NCC2=CC=[NH+]C(N3CCCC3)=C2)NC2=CC=CC=C21	REAL300004308193	1	50	0.0	-78.04	403.59	7.95	-70.09
O=C([O-])C1=CN(CC(=O)NCC2=CC=[NH+]C(N3CCCC3)=C2)C2=CC=CC=C12	REAL300004308194	1	50	0.0	-92.31	409.45	9.38	-82.93
O=C([O-])C1CC12CC(C(=O)NCC1=CC=[NH+]C(N3CCCC3)=C1)C2	REAL300004308195	1	47	0.0	-77.87	369.37	8.41	-69.46
O=C([O-])[C@H]1C[C@@H](C(=O)NCC2=CC=[NH+]C(N3CCCC3)=C2)C1	REAL300004308196	1	43	0.0	-74.40	343.16	6.24	-68.16
CC(C)[C@@]1(C(=O)[O-])C[C@@H]1C(=O)NCC1=CC=[NH+]C(N2CCCC2)=C1	REAL300004308197	1	49	0.0	-77.42	378.32	8.15	-69.27
CC1=CC=C(C(=O)[O-])C=C1C(=O)NCC1=CC=[NH+]C(N2CCCC2)=C1	REAL300004308198	1	46	0.0	-58.03	367.46	7.92	-50.11
CC1(C(=O)[O-])CC(C(=O)NCC2=CC=[NH+]C(N3CCCC3)=C2)C1	REAL300004308199	1	46	0.0	-63.28	360.60	6.66	-56.62
O=C([O-])C1=C(C(=O)NCC2=CC=[NH+]C(N3CCCC3)=C2)C=CS1	REAL300004308200	1	40	0.0	-73.90	340.53	7.10	-66.80
O=C([O-])C1=NNC(C(=O)NCC2=CC=[NH+]C(N3CCCC3)=C2)=C1	REAL300004308201	1	40	0.0	-75.67	335.30	3.66	-72.01
CC1=C(C(=O)[O-])C=NC=C1C(=O)NCC1=CC=[NH+]C(N2CCCC2)=C1	REAL300004308202	1	45	0.0	-71.49	357.17	6.03	-65.46
CCCC(C(=O)[O-])C(=O)NCC1=CC=[NH+]C(N2CCCC2)=C1	REAL300004308203	1	45	0.0	-53.52	351.76	6.69	-46.83
CC1=CC(C(=O)[O-])=CC=C1C(=O)NCC1=CC=[NH+]C(N2CCCC2)=C1	REAL300004308204	1	46	0.0	-71.47	367.47	7.92	-63.55
O=C([O-])C1=CC=C(C(=O)NCC2=CC=[NH+]C(N3CCCC3)=C2)C(Cl)=C1	REAL300004308205	1	43	0.0	-70.31	363.91	7.75	-62.56
O=C([O-])C1CC2(C1)CC(C(=O)NCC1=CC=[NH+]C(N3CCCC3)=C1)C2	REAL300004308206	1	50	0.0	-73.58	392.38	8.11	-65.47
COC1=CC(C(=O)[O-])=NC(C(=O)NCC2=CC=[NH+]C(N3CCCC3)=C2)=C1	REAL300004308207	1	46	0.0	-54.69	379.28	4.84	-49.85
CN1C(C(=O)[O-])=CC=C1C(=O)NCC1=CC=[NH+]C(N2CCCC2)=C1	REAL300004308208	1	44	0.0	-71.26	354.09	6.45	-64.81
O=C([O-])C1(C(=O)NCC2=CC=[NH+]C(N3CCCC3)=C2)CC=CC1	REAL300004308209	1	44	0.0	-56.22	347.90	6.78	-49.44
O=C([O-])CCC1=CC=C(C(=O)NCC2=CC=[NH+]C(N3CCCC3)=C2)C=C1	REAL300004308210	1	49	0.0	-70.62	395.01	8.83	-61.79
CC1=NNC(C(=O)NCC2=CC=[NH+]C(N3CCCC3)=C2)=C1C(=O)[O-]	REAL300004308211	1	43	0.0	-73.92	346.96	5.06	-68.86
O=C([O-])CC1(CC(=O)NCC2=CC=[NH+]C(N3CCCC3)=C2)CC1	REAL300004308212	1	46	0.0	-64.84	363.56	6.97	-57.87
O=C([O-])C1C(F)(F)C12CC(C(=O)NCC1=CC=[NH+]C(N3CCCC3)=C1)C2	REAL300004308213	1	47	0.0	-70.94	385.51	7.74	-63.20
O=C([O-])C1=NC(C(=O)NCC2=CC=[NH+]C(N3CCCC3)=C2)=CS1	REAL300004308214	1	39	0.0	-54.69	341.10	4.38	-50.31
C[C@]1(C(=O)NCC2=CC=[NH+]C(N3CCCC3)=C2)C[C@H]1C(=O)[O-]	REAL300004308215	1	43	0.0	-68.89	343.95	6.93	-61.96
CC1=C(C(=O)NCC2=CC=[NH+]C(N3CCCC3)=C2)C=C(C(=O)[O-])S1	REAL300004308216	1	43	0.0	-59.60	360.69	7.09	-52.51
O=C([O-])C1=CC2=C(S1)SC(C(=O)NCC1=CC=[NH+]C(N3CCCC3)=C1)=C2	REAL300004308217	1	43	0.0	-72.58	381.24	7.82	-64.76
COC1=CC(C(=O)[O-])=C(Cl)C(C(=O)NCC2=CC=[NH+]C(N3CCCC3)=C2)=C1	REAL300004308218	1	47	0.0	-74.56	389.14	6.93	-67.63
CC1=C(C(=O)[O-])C=CC(F)=C1C(=O)NCC1=CC=[NH+]C(N2CCCC2)=C1	REAL300004308219	1	46	0.0	-62.68	375.37	7.54	-55.14
O=C([O-])C1=C2C=C(C(=O)NCC3=CC=[NH+]C(N4CCCC4)=C3)SC2=CC=C1	REAL300004308220	1	46	0.0	-80.07	386.60	8.52	-71.55
O=C([O-])C1=NC=CC=C1CCC(=O)NCC1=CC=[NH+]C(N2CCCC2)=C1	REAL300004308221	1	48	0.0	-73.94	385.06	6.71	-67.23
O=C([O-])C12CC(C(=O)NCC3=CC=[NH+]C(N4CCCC4)=C3)(C1)OC2	REAL300004308222	1	45	0.0	-64.64	361.35	4.84	-59.80
O=C(/C=C/C1=CC=C(C(=O)[O-])C=C1)NCC1=CC=[NH+]C(N2CCCC2)=C1	REAL300004308223	1	47	0.0	-75.60	385.95	8.44	-67.16
CC1CC1(C(=O)[O-])C(=O)NCC1=CC=[NH+]C(N2CCCC2)=C1	REAL300004308224	1	43	0.0	-47.40	337.91	6.52	-40.88
O=C([O-])C1(C(=O)NCC2=CC=[NH+]C(N3CCCC3)=C2)CC2(CCC2)C1	REAL300004308225	1	50	0.0	-53.40	382.56	7.95	-45.45
CN1N=CC(C(=O)[O-])=C1C(=O)NCC1=CC=[NH+]C(N2CCCC2)=C1	REAL300004308226	1	43	0.0	-70.97	357.74	4.69	-66.28
O=C([O-])C1=CSC2=C1NC(C(=O)NCC1=CC=[NH+]C(N3CCCC3)=C1)=C2	REAL300004308227	1	44	0.0	-60.69	376.60	6.26	-54.43
O=C([O-])C1=CC2=C(C=C(C(=O)NCC3=CC=[NH+]C(N4CCCC4)=C3)N2)S1	REAL300004308228	1	44	0.0	-72.75	376.79	6.39	-66.36
O=C([O-])C1=COC2=C1NC(C(=O)NCC1=CC=[NH+]C(N3CCCC3)=C1)=C2	REAL300004308229	1	44	0.0	-62.52	367.95	5.40	-57.12
CC1=C(C(=O)[O-])C=CC=C1C(=O)NCC1=CC=[NH+]C(N2CCCC2)=C1	REAL300004308230	1	46	0.0	-78.71	361.58	7.81	-70.90
O=C([O-])C1=CC=C(C=CC(=O)NCC2=CC=[NH+]C(N3CCCC3)=C2)C=N1	REAL300004308231	1	46	0.0	-76.73	381.72	6.66	-70.07
C=C1CCC1(C(=O)[O-])C(=O)NCC1=CC=[NH+]C(N2CCCC2)=C1	REAL300004308232	1	44	0.0	-49.54	350.42	6.79	-42.75
O=C([O-])C1=CSC(C(=O)NCC2=CC=[NH+]C(N3CCCC3)=C2)=C1	REAL300004308233	1	40	0.0	-76.05	344.65	6.25	-69.80
O=C([O-])[C@H]1[C@@H]2CC[C@@H](O2)[C@H]1C(=O)NCC1=CC=[NH+]C(N2CCCC2)=C1	REAL300004308234	1	48	0.0	-61.05	371.42	5.68	-55.37
O=C([O-])C1=CC=CC2=C(C(=O)NCC3=CC=[NH+]C(N4CCCC4)=C3)C=CC=C12	REAL300004308235	1	49	0.0	-78.58	387.39	9.34	-69.24
CC(C)[C@]1(C(=O)NCC2=CC=[NH+]C(N3CCCC3)=C2)C[C@H]1C(=O)[O-]	REAL300004308236	1	49	0.0	-73.73	380.12	8.20	-65.53
CC1=CC(C(=O)[O-])=CC=C1CC(=O)NCC1=CC=[NH+]C(N2CCCC2)=C1	REAL300004308237	1	49	0.0	-84.75	392.81	8.40	-76.35
O=C([O-])C1=CSC(CC(=O)NCC2=CC=[NH+]C(N3CCCC3)=C2)=C1	REAL300004308238	1	43	0.0	-79.01	367.64	7.07	-71.94
O=C([O-])C1=CC=C(CC(=O)NCC2=CC=[NH+]C(N3CCCC3)=C2)C=C1F	REAL300004308239	1	46	0.0	-86.03	380.64	7.97	-78.06
CC1(C)[C@H](C(=O)[O-])[C@@H]1C(=O)NCC1=CC=[NH+]C(N2CCCC2)=C1	REAL300004308240	1	46	0.0	-68.16	358.11	6.79	-61.37
O=C([O-])C1=C2CCCCC2=C(C(=O)NCC2=CC=[NH+]C(N3CCCC3)=C2)S1	REAL300004308241	1	50	0.0	-63.96	400.43	8.78	-55.18
O=C([O-])C12CCC(C(=O)NCC3=CC=[NH+]C(N4CCCC4)=C3)(CC1)CC2	REAL300004308242	1	53	0.0	-73.21	394.99	8.15	-65.06
COC1=CC(CNC(=O)C[N@@H+]2CCCC(C(=O)[O-])C2)=CC=N1	REAL300004308286	0	43	0.0	-50.29	337.58	4.11	-46.18
COC1=CC(CNC(=O)C[N@H+]2CCCC(C(=O)[O-])C2)=CC=N1	REAL300004308286	1	43	0.0	-51.68	343.79	4.13	-47.55
O=C([O-])C1=CC=C(C(=O)N2CC[NH+](C3C4=CC=CC=C4C4=CC=CC=C43)CC2)C=C1	REAL300004308318	1	52	0.0	-75.59	403.28	13.21	-62.38
O=C([O-])C1=CC=CC(C(=O)N2CC[NH+](C3C4=CC=CC=C4C4=CC=CC=C43)CC2)=C1	REAL300004308319	1	52	0.0	-90.50	400.97	13.12	-77.38
O=C([O-])C1=CC=CC(C(=O)N2CC[NH+](C3C4=CC=CC=C4C4=CC=CC=C43)CC2)=N1	REAL300004308320	1	51	0.0	-50.07	399.00	12.27	-37.80
O=C([O-])C1=CC(C(=O)N2CC[NH+](C3C4=CC=CC=C4C4=CC=CC=C43)CC2)=CC=N1	REAL300004308321	1	51	0.0	-90.50	398.32	11.39	-79.11
O=C([O-])C1=CC=C(C(=O)N2CC[NH+](C3C4=CC=CC=C4C4=CC=CC=C43)CC2)O1	REAL300004308322	1	49	0.0	-57.72	387.35	11.93	-45.79
O=C([O-])C1(C(=O)N2CC[NH+](C3C4=CC=CC=C4C4=CC=CC=C43)CC2)CC1	REAL300004308323	1	49	0.0	-52.45	375.53	11.70	-40.75
O=C([O-])C1(C(=O)N2CC[NH+](C3C4=CC=CC=C4C4=CC=CC=C43)CC2)CC1	REAL300004308324	1	49	0.0	-52.45	375.53	11.70	-40.75
O=C([O-])C1=CC=C(C(=O)N2CC[NH+](C3C4=CC=CC=C4C4=CC=CC=C43)CC2)C=N1	REAL300004308325	1	51	0.0	-75.80	396.81	11.26	-64.54
O=C([O-])C1=CC=C(C(=O)N2CC[NH+](C3C4=CC=CC=C4C4=CC=CC=C43)CC2)N=C1	REAL300004308326	1	51	0.0	-65.87	398.59	12.20	-53.67
CC(C)(CC(=O)[O-])CC(=O)N1CC[NH+](C2C3=CC=CC=C3C3=CC=CC=C32)CC1	REAL300004308327	1	57	0.0	-78.13	412.98	12.97	-65.16
O=C([O-])C1=CC=C(C(=O)N2CC[NH+](C3C4=CC=CC=C4C4=CC=CC=C43)CC2)C=C1	REAL300004308328	1	52	0.0	-75.59	403.28	13.21	-62.38
O=C([O-])[C@@H]1CC[C@H](C(=O)N2CC[NH+](C3C4=CC=CC=C4C4=CC=CC=C43)CC2)C1	REAL300004308329	1	55	0.0	-87.21	407.75	12.90	-74.31
O=C([O-])C1=CC=NC(C(=O)N2CC[NH+](C3C4=CC=CC=C4C4=CC=CC=C43)CC2)=C1	REAL300004308330	1	51	0.0	-75.59	398.47	12.31	-63.28
O=C([O-])C12CC(C(=O)N3CC[NH+](C4C5=CC=CC=C5C5=CC=CC=C54)CC3)(C1)C2	REAL300004308331	1	53	0.0	-74.52	401.92	12.90	-61.62
O=C([O-])C1(C(=O)N2CC[NH+](C3C4=CC=CC=C4C4=CC=CC=C43)CC2)CCC1	REAL300004308332	1	52	0.0	-54.82	388.06	12.10	-42.72
CC(C)(C(=O)[O-])C(=O)N1CC[NH+](C2C3=CC=CC=C3C3=CC=CC=C32)CC1	REAL300004308333	1	51	0.0	-49.42	375.80	11.31	-38.11
CC(C)(CC(=O)[O-])CC(=O)N1CC[NH+](C2C3=CC=CC=C3C3=CC=CC=C32)CC1	REAL300004308334	1	57	0.0	-78.13	412.98	12.97	-65.16
O=C([O-])CCCC(=O)N1CC[NH+](C2C3=CC=CC=C3C3=CC=CC=C32)CC1	REAL300004308335	1	51	0.0	-81.65	390.62	12.15	-69.50
CC(CC(=O)[O-])CC(=O)N1CC[NH+](C2C3=CC=CC=C3C3=CC=CC=C32)CC1	REAL300004308336	1	54	0.0	-80.53	403.23	12.60	-67.93
O=C([O-])C1=CC(C(=O)N2CC[NH+](C3C4=CC=CC=C4C4=CC=CC=C43)CC2)=NO1	REAL300004308337	1	48	0.0	-66.06	381.48	11.33	-54.73
O=C([O-])C1(C(=O)N2CC[NH+](C3C4=CC=CC=C4C4=CC=CC=C43)CC2)CCCC1	REAL300004308338	1	55	0.0	-52.43	399.01	12.54	-39.89
O=C([O-])CSCCC(=O)N1CC[NH+](C2C3=CC=CC=C3C3=CC=CC=C32)CC1	REAL300004308339	1	52	0.0	-75.45	413.65	12.73	-62.72
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CC(C)(CCC(=O)[O-])C(=O)N1CC[NH+](C2C3=CC=CC=C3C3=CC=CC=C32)CC1	REAL300004308342	1	57	0.0	-85.87	413.82	12.53	-73.34
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O=C([O-])[C@@H]1CC[C@@H]1C(=O)N1CC[NH+](C2C3=CC=CC=C3C3=CC=CC=C32)CC1	REAL300004308345	1	52	0.0	-80.65	389.18	12.65	-68.00
O=C([O-])[C@@H]1CC[C@@H]1C(=O)N1CC[NH+](C2C3=CC=CC=C3C3=CC=CC=C32)CC1	REAL300004308346	1	52	0.0	-80.65	389.18	12.65	-68.00
O=C([O-])[C@@H]1C[C@@H]1C(=O)N1CC[NH+](C2C3=CC=CC=C3C3=CC=CC=C32)CC1	REAL300004308347	1	49	0.0	-83.74	376.72	12.49	-71.25
CCC(C(=O)[O-])C(=O)N1CC[NH+](C2C3=CC=CC=C3C3=CC=CC=C32)CC1	REAL300004308348	1	51	0.0	-45.90	376.55	11.67	-34.23
CC(C)C(C(=O)[O-])C(=O)N1CC[NH+](C2C3=CC=CC=C3C3=CC=CC=C32)CC1	REAL300004308349	1	54	0.0	-45.43	392.39	12.25	-33.18
O=C([O-])[C@@H]1C[C@H]1C(=O)N1CC[NH+](C2C3=CC=CC=C3C3=CC=CC=C32)CC1	REAL300004308350	1	49	0.0	-71.69	379.66	12.06	-59.63
O=C([O-])[C@H]1C[C@@H](C(=O)N2CC[NH+](C3C4=CC=CC=C4C4=CC=CC=C43)CC2)C1	REAL300004308351	1	52	0.0	-80.54	394.84	12.48	-68.06
CC1(C(=O)[O-])CC(C(=O)N2CC[NH+](C3C4=CC=CC=C4C4=CC=CC=C43)CC2)C1	REAL300004308352	1	55	0.0	-63.87	412.91	12.95	-50.92
O=C([O-])C1=NNC(C(=O)N2CC[NH+](C3C4=CC=CC=C4C4=CC=CC=C43)CC2)=C1	REAL300004308353	1	49	0.0	-82.30	384.89	9.98	-72.32
CCCC(C(=O)[O-])C(=O)N1CC[NH+](C2C3=CC=CC=C3C3=CC=CC=C32)CC1	REAL300004308354	1	54	0.0	-49.24	405.57	12.56	-36.68
O=C([O-])C1(C(=O)N2CC[NH+](C3C4=CC=CC=C4C4=CC=CC=C43)CC2)CC=CC1	REAL300004308355	1	53	0.0	-54.91	394.59	12.52	-42.39
O=C([O-])CC1(CC(=O)N2CC[NH+](C3C4=CC=CC=C4C4=CC=CC=C43)CC2)CC1	REAL300004308356	1	55	0.0	-67.65	417.60	13.28	-54.37
COC(C(=O)[O-])C(=O)N1CC[NH+](C2C3=CC=CC=C3C3=CC=CC=C32)CC1	REAL300004308357	1	49	0.0	-54.92	373.97	10.86	-44.06
C[C@]1(C(=O)N2CC[NH+](C3C4=CC=CC=C4C4=CC=CC=C43)CC2)C[C@H]1C(=O)[O-]	REAL300004308358	1	52	0.0	-56.89	394.13	12.20	-44.69
CC(C(=O)[O-])C(=O)N1CC[NH+](C2C3=CC=CC=C3C3=CC=CC=C32)CC1	REAL300004308359	1	48	0.0	-59.08	367.37	11.12	-47.96
CC1CC1(C(=O)[O-])C(=O)N1CC[NH+](C2C3=CC=CC=C3C3=CC=CC=C32)CC1	REAL300004308360	1	52	0.0	-50.94	391.51	12.41	-38.53
C=C1CCC1(C(=O)[O-])C(=O)N1CC[NH+](C2C3=CC=CC=C3C3=CC=CC=C32)CC1	REAL300004308361	1	53	0.0	-55.27	390.74	12.23	-43.04
CC1(C)[C@H](C(=O)[O-])[C@@H]1C(=O)N1CC[NH+](C2C3=CC=CC=C3C3=CC=CC=C32)CC1	REAL300004308362	1	55	0.0	-70.60	410.58	13.10	-57.50
CCC(CC)C(CNC(=O)C1=CC=C(C(=O)[O-])C=C1)[NH+]1CCOCC1	REAL300004308363	1	53	0.0	-72.17	381.00	9.05	-63.12
CCC(CC)C(CNC(=O)C1=CC=CC(OCC(=O)[O-])=C1)[NH+]1CCOCC1	REAL300004308364	1	57	0.0	-71.90	403.97	8.76	-63.14
CCC(CC)C(CNC(=O)C1=CC=CC(C(=O)[O-])=C1)[NH+]1CCOCC1	REAL300004308365	1	53	0.0	-73.75	372.89	8.48	-65.27
CCC(CC)C(CNC(=O)C1=CC=C(C(=O)[O-])S1)[NH+]1CCOCC1	REAL300004308366	1	50	0.0	-63.40	367.15	7.66	-55.74
CCC(CC)C(CNC(=O)C1=CC=CC(C(=O)[O-])=N1)[NH+]1CCOCC1	REAL300004308367	1	52	0.0	-55.84	383.02	6.84	-49.00
CCC(CC)C(CNC(=O)CCC1=CC=C(C(=O)[O-])C=C1)[NH+]1CCOCC1	REAL300004308368	0	59	0.0	-77.58	427.07	10.53	-67.05
CCC(CC)C(CNC(=O)C1=CC=NC(C(=O)[O-])=C1)[NH+]1CCOCC1	REAL300004308369	1	52	0.0	-76.64	368.98	6.72	-69.92
CCC(CC)C(CNC(=O)C=CC1=CC=C(C(=O)[O-])C=C1)[NH+]1CCOCC1	REAL300004308370	0	57	0.0	-77.44	415.52	10.25	-67.19
CCC(CC)C(CNC(=O)C1=CC(C(=O)[O-])=CC([N+](=O)[O-])=C1)[NH+]1CCOCC1	REAL300004308371	1	55	0.0	-73.88	409.17	9.71	-64.17
CCC(CC)C(CNC(=O)C1=CC(C(=O)[O-])=CC([N+](=O)[O-])=C1)[NH+]1CCOCC1	REAL300004308372	1	55	0.0	-73.88	409.17	9.71	-64.17
CCC(CC)C(CNC(=O)C1=CC=C(C(=O)[O-])O1)[NH+]1CCOCC1	REAL300004308373	1	50	0.0	-56.62	367.44	7.44	-49.18
CCC(CC)C(CNC(=O)CCC1=CC=CC=C1C(=O)[O-])[NH+]1CCOCC1	REAL300004308374	0	59	0.0	-66.26	413.90	9.75	-56.51
CCC(CC)C(CNC(=O)CC1=CC=CC(C(=O)[O-])=C1)[NH+]1CCOCC1	REAL300004308375	0	56	0.0	-79.35	405.66	9.71	-69.64
CCC(CC)C(CNC(=O)C1(C(=O)[O-])CC1)[NH+]1CCOCC1	REAL300004308376	1	50	0.0	-51.04	344.05	7.12	-43.92
CCC(CC)C(CNC(=O)C1(C(=O)[O-])CC1)[NH+]1CCOCC1	REAL300004308377	1	50	0.0	-51.04	344.05	7.12	-43.92
CCC(CC)C(CNC(=O)C1CCCC(C(=O)[O-])C1)[NH+]1CCOCC1	REAL300004308378	1	59	0.0	-79.72	407.14	9.28	-70.44
CCC(CC)C(CNC(=O)C1=CC=C(C(=O)[O-])N=C1)[NH+]1CCOCC1	REAL300004308379	1	52	0.0	-72.88	371.13	6.39	-66.49
CCC(CC)C(CNC(=O)C1=CC=C(C(=O)[O-])C=N1)[NH+]1CCOCC1	REAL300004308380	1	52	0.0	-60.93	370.28	6.75	-54.18
CCC(CC)C(CNC(=O)CC(C)(C)CC(=O)[O-])[NH+]1CCOCC1	REAL300004308381	0	58	0.0	-71.70	387.38	7.57	-64.13
CCC(CC)C(CNC(=O)C1=CC=C(C(=O)[O-])C=C1F)[NH+]1CCOCC1	REAL300004308382	1	53	0.0	-72.83	385.56	9.12	-63.71
CCC(CC)C(CNC(=O)C1=CN=C(C(=O)[O-])C=N1)[NH+]1CCOCC1	REAL300004308383	1	51	0.0	-63.36	365.86	4.90	-58.46
CCC(CC)C(CNC(=O)[C@H]1CC[C@H](C(=O)[O-])CC1)[NH+]1CCOCC1	REAL300004308384	1	59	0.0	-71.46	406.48	9.09	-62.37
CCC(CC)C(CNC(=O)C1CCC(C(=O)[O-])CC1)[NH+]1CCOCC1	REAL300004308385	1	59	0.0	-68.35	391.18	8.55	-59.80
CCC(CC)C(CNC(=O)CC1=CC=C(C(=O)[O-])C=C1)[NH+]1CCOCC1	REAL300004308386	0	56	0.0	-77.02	397.55	9.17	-67.85
CCC(CC)C(CNC(=O)CN1C=C(C(=O)[O-])N=N1)[NH+]1CCOCC1	REAL300004308387	1	52	0.0	-86.65	382.82	5.71	-80.94
CCC(CC)C(CNC(=O)C1=CC=C(C(=O)[O-])C(C)=N1)[NH+]1CCOCC1	REAL300004308388	1	55	0.0	-61.86	388.87	6.96	-54.90
CCC(CC)C(CNC(=O)C1=CC=C(C(=O)[O-])C=C1)[NH+]1CCOCC1	REAL300004308389	1	53	0.0	-72.17	381.00	9.05	-63.12
CCC(CC)C(CNC(=O)[C@H]1CC[C@@H](C(=O)[O-])C1)[NH+]1CCOCC1	REAL300004308390	1	56	0.0	-79.69	382.55	7.76	-71.93
CCC(CC)C(CNC(=O)C1=CC=CC(CC(=O)[O-])=C1)[NH+]1CCOCC1	REAL300004308391	1	56	0.0	-68.67	395.08	9.25	-59.42
CCC(CC)C(CNC(=O)C1=C(CC(=O)[O-])OC=C1)[NH+]1CCOCC1	REAL300004308392	1	53	0.0	-70.47	387.36	7.48	-62.99
CCC(CC)C(CNC(=O)C1=C(CC(=O)[O-])OC=C1C)[NH+]1CCOCC1	REAL300004308393	1	56	0.0	-43.54	405.17	8.29	-35.25
CCC(CC)C(CNC(=O)C1=CC(C(=O)[O-])=CC=N1)[NH+]1CCOCC1	REAL300004308394	1	52	0.0	-68.25	378.61	7.33	-60.92
CCC(CC)C(CNC(=O)C12CC(C(=O)[O-])(C1)C2)[NH+]1CCOCC1	REAL300004308395	1	54	0.0	-66.72	376.29	8.05	-58.67
CCC(CC)C(CNC(=O)C1(C(=O)[O-])CCC1)[NH+]1CCOCC1	REAL300004308396	1	53	0.0	-50.31	367.81	8.04	-42.27
CCC(CC)C(CNC(=O)C(C)(C)C(=O)[O-])[NH+]1CCOCC1	REAL300004308397	1	52	0.0	-73.72	357.10	7.38	-66.34
CCC(CC)C(CNC(=O)CC1CCC(C(=O)[O-])CC1)[NH+]1CCOCC1	REAL300004308398	0	62	0.0	-71.05	419.84	9.36	-61.69
CCC(CC)C(CNC(=O)C12CCC(C(=O)[O-])(CC1)C2)[NH+]1CCOCC1	REAL300004308399	1	60	0.0	-81.61	414.84	9.41	-72.20
CCC(CC)C(CNC(=O)C12CCC(C(=O)[O-])(CC1)CC2)[NH+]1CCOCC1	REAL300004308400	1	63	0.0	-74.76	420.96	9.83	-64.93
CCC(CC)C(CNC(=O)CC(C)(C)CC(=O)[O-])[NH+]1CCOCC1	REAL300004308401	0	58	0.0	-71.70	387.38	7.57	-64.13
CCC(CC)C(CNC(=O)CCCC(=O)[O-])[NH+]1CCOCC1	REAL300004308402	0	52	0.0	-74.51	365.03	6.75	-67.76
CCC(CC)C(CNC(=O)CC(C)CC(=O)[O-])[NH+]1CCOCC1	REAL300004308403	0	55	0.0	-73.83	377.63	7.20	-66.63
CCC(CC)C(CNC(=O)C1=CC=NC2=C(C(=O)[O-])C=NN21)[NH+]1CCOCC1	REAL300004308404	1	55	0.0	-69.73	401.85	8.37	-61.36
CCC(CC)C(CNC(=O)C1=NOC(C(=O)[O-])=C1)[NH+]1CCOCC1	REAL300004308405	1	49	0.0	-58.46	361.88	6.62	-51.84
CCC(CC)C(CNC(=O)C1(C(=O)[O-])CCCC1)[NH+]1CCOCC1	REAL300004308406	1	56	0.0	-55.08	370.70	7.97	-47.11
CCC(CC)C(CNC(=O)C1=C(C)OC(C(=O)[O-])=C1)[NH+]1CCOCC1	REAL300004308407	1	53	0.0	-61.83	381.88	8.13	-53.70
CCC(CC)C(CNC(=O)C1=CC(C)=C(C(=O)[O-])O1)[NH+]1CCOCC1	REAL300004308408	1	53	0.0	-60.62	377.23	7.47	-53.15
CCC(CC)C(CNC(=O)CN1C=C(C(=O)[O-])C=N1)[NH+]1CCOCC1	REAL300004308409	1	53	0.0	-81.93	387.76	7.20	-74.73
CCC(CC)C(CNC(=O)C1=CC=C(C=CC(=O)[O-])O1)[NH+]1CCOCC1	REAL300004308410	1	54	0.0	-61.86	400.59	8.63	-53.23
CCC(CC)C(CNC(=O)C1(C(=O)[O-])CC2(CCC2)C1)[NH+]1CCOCC1	REAL300004308411	1	60	0.0	-51.90	403.31	9.28	-42.62
CCC(CC)C(CNC(=O)C1=CC=C(OCC(=O)[O-])C=C1)[NH+]1CCOCC1	REAL300004308412	1	57	0.0	-72.62	412.02	9.33	-63.29
CCC(CC)C(CNC(=O)CCSCC(=O)[O-])[NH+]1CCOCC1	REAL300004308413	0	53	0.0	-70.10	388.05	7.34	-62.76
CCC(CC)C(CNC(=O)C1=CC=C(C(=O)[O-])C=N1)[NH+]1CCOCC1	REAL300004308414	1	52	0.0	-60.93	370.28	6.75	-54.18
CCC(CC)C(CNC(=O)COCC(=O)[O-])[NH+]1CCOCC1	REAL300004308415	1	50	0.0	-76.24	357.16	6.00	-70.24
CCC(CC)C(CNC(=O)C1=CC(C(=O)[O-])=NN1C)[NH+]1CCOCC1	REAL300004308416	1	53	0.0	-67.30	381.28	6.39	-60.91
CCC(CC)C(CNC(=O)[C@H]1C[C@@H](C)[C@H](C(=O)[O-])O1)[NH+]1CCOCC1	REAL300004308417	1	57	0.0	-75.87	403.31	8.58	-67.29
CCC(CC)C(CNC(=O)C(C)(C)CCC(=O)[O-])[NH+]1CCOCC1	REAL300004308418	1	58	0.0	-77.25	395.31	7.67	-69.58
CCC(CC)C(CNC(=O)C1=CC=C(CC(=O)[O-])C=C1)[NH+]1CCOCC1	REAL300004308419	1	56	0.0	-69.31	403.20	9.82	-59.49
CCC(CC)C(CNC(=O)C1=CC=C(C=CC(=O)[O-])C=C1)[NH+]1CCOCC1	REAL300004308420	1	57	0.0	-77.80	413.09	10.33	-67.47
CCC(CC)C(CNC(=O)C=CC1=CC(C(=O)[O-])=CO1)[NH+]1CCOCC1	REAL300004308421	0	54	0.0	-68.77	391.95	7.94	-60.83
CCC(CC)C(CNC(=O)C1=CC=CC=C1CCC(=O)[O-])[NH+]1CCOCC1	REAL300004308422	1	59	0.0	-77.21	420.33	10.11	-67.10
CCC(CC)C(CNC(=O)COCC1=C(C(=O)[O-])N=CO1)[NH+]1CCOCC1	REAL300004308423	1	56	0.0	-78.59	413.77	4.79	-73.80
CCC(CC)C(CNC(=O)C=CC1=CC=C(C(=O)[O-])O1)[NH+]1CCOCC1	REAL300004308424	0	54	0.0	-66.82	393.48	8.30	-58.52
CCC(CC)C(CNC(=O)[C@H]1CC[C@@H](C(=O)[O-])C1)[NH+]1CCOCC1	REAL300004308425	1	56	0.0	-79.69	382.55	7.76	-71.93
CCC(CC)C(CNC(=O)C1=CC=C(C)C(C(=O)[O-])=C1)[NH+]1CCOCC1	REAL300004308426	1	56	0.0	-81.97	392.52	9.03	-72.94
CCC(CC)C(CNC(=O)C1=CN=CC(C(=O)[O-])=C1)[NH+]1CCOCC1	REAL300004308427	1	52	0.0	-67.17	368.05	6.70	-60.47
CCC(CC)C(CNC(=O)C1=CC(C(=O)[O-])=CN=C1C)[NH+]1CCOCC1	REAL300004308428	1	55	0.0	-55.60	389.99	7.81	-47.79
CCC(CC)C(CNC(=O)CN1C=CC(C(=O)[O-])=N1)[NH+]1CCOCC1	REAL300004308429	1	53	0.0	-80.34	378.97	6.65	-73.69
CCC(CC)C(CNC(=O)CCCN1C=CC(C(=O)[O-])=N1)[NH+]1CCOCC1	REAL300004308430	0	59	0.0	-93.66	430.69	8.58	-85.08
CCC(CC)C(CNC(=O)[C@H]1CC[C@H]1C(=O)[O-])[NH+]1CCOCC1	REAL300004308431	1	53	0.0	-76.40	365.74	8.65	-67.75
CCC(CC)C(CNC(=O)[C@H]1CC[C@@H](CCC(=O)[O-])O1)[NH+]1CCOCC1	REAL300004308432	1	60	0.0	-81.47	421.40	8.56	-72.91
CCC(CC)C(CNC(=O)CC[C@@H]1C[C@H](C(=O)[O-])CO1)[NH+]1CCOCC1	REAL300004308433	0	60	0.0	-65.36	415.49	7.30	-58.06
CCC(CC)C(CNC(=O)[C@H]1CC[C@H]1C(=O)[O-])[NH+]1CCOCC1	REAL300004308434	1	53	0.0	-76.40	365.74	8.65	-67.75
CCC(CC)C(CNC(=O)[C@H]1C[C@H]1C(=O)[O-])[NH+]1CCOCC1	REAL300004308435	1	50	0.0	-60.17	352.79	7.06	-53.11
CCC(CC)C(CNC(=O)C1=C(C)C=C(C(=O)[O-])O1)[NH+]1CCOCC1	REAL300004308436	1	53	0.0	-56.76	385.24	8.12	-48.64
CCC(CC)C(CNC(=O)[C@@H]1C2C=CC(CC2)[C@@H]1C(=O)[O-])[NH+]1CCOCC1	REAL300004308437	1	61	0.0	-43.89	387.69	8.11	-35.78
CCC(CC)C(CNC(=O)C(CC)C(=O)[O-])[NH+]1CCOCC1	REAL300004308438	1	52	0.0	-48.91	357.83	6.68	-42.23
CCC(CC)C(CNC(=O)C(C(=O)[O-])C(C)C)[NH+]1CCOCC1	REAL300004308439	1	55	0.0	-46.52	379.10	7.15	-39.37
CCC(CC)C(CNC(=O)[C@H]1CCCC[C@H]1C(=O)[O-])[NH+]1CCOCC1	REAL300004308440	1	59	0.0	-67.54	392.12	9.72	-57.82
CCC(CC)C(CNC(=O)C[N@@H+]1CCCC(C(=O)[O-])C1)N1CCOCC1	REAL300004308441	0	61	0.0	-47.97	416.45	8.85	-39.12
CCC(CC)C(CNC(=O)C[N@H+]1CCCC(C(=O)[O-])C1)N1CCOCC1	REAL300004308441	1	61	0.0	-49.30	418.84	8.36	-40.94
CCC(CC)C(CNC(=O)[C@@H]1C[C@H]1C(=O)[O-])[NH+]1CCOCC1	REAL300004308442	1	50	0.0	-67.23	356.62	7.46	-59.77
CCC(CC)C(CNC(=O)C1(C(=O)[O-])CC1C1=CC=CC=C1)[NH+]1CCOCC1	REAL300004308443	1	60	0.0	-44.68	428.52	10.32	-34.36
CCC(CC)C(CNC(=O)C1CC2(CC2C(=O)[O-])C1)[NH+]1CCOCC1	REAL300004308444	1	57	0.0	-71.43	395.66	8.85	-62.58
CCC(CC)C(CNC(=O)[C@H]1C[C@@H](C(=O)[O-])C1)[NH+]1CCOCC1	REAL300004308445	1	53	0.0	-71.67	369.92	7.63	-64.04
CCC(CC)C(CNC(=O)[C@H]1C[C@]1(C(=O)[O-])C(C)C)[NH+]1CCOCC1	REAL300004308446	1	59	0.0	-77.60	409.43	10.14	-67.46
CCC(CC)C(CNC(=O)C1=CC(C(=O)[O-])=CC=C1C)[NH+]1CCOCC1	REAL300004308447	1	56	0.0	-56.19	395.13	9.37	-46.82
CCC(CC)C(CNC(=O)C1CC(C)(C(=O)[O-])C1)[NH+]1CCOCC1	REAL300004308448	1	56	0.0	-77.07	391.17	8.49	-68.58
CCC(CC)C(CNC(=O)C1=C(C(=O)[O-])SC=C1)[NH+]1CCOCC1	REAL300004308449	1	50	0.0	-76.51	368.23	8.89	-67.62
CCC(CC)C(CNC(=O)C1=CC(C(=O)[O-])=NN1)[NH+]1CCOCC1	REAL300004308450	1	50	0.0	-71.95	356.74	4.92	-67.03
CCC(CC)C(CNC(=O)C1=CN=CC(C(=O)[O-])=C1C)[NH+]1CCOCC1	REAL300004308451	1	55	0.0	-65.93	378.53	7.26	-58.67
CCCC(C(=O)[O-])C(=O)NCC(C(CC)CC)[NH+]1CCOCC1	REAL300004308452	1	55	0.0	-48.97	379.34	7.44	-41.53
CCC(CC)C(CNC(=O)C1=CC=C(C(=O)[O-])C=C1C)[NH+]1CCOCC1	REAL300004308453	1	56	0.0	-72.66	397.64	9.58	-63.08
CCC(CC)C(CNC(=O)C1=CC=C(C(=O)[O-])C=C1Cl)[NH+]1CCOCC1	REAL300004308454	1	53	0.0	-71.36	393.52	9.56	-61.80
CCC(CC)C(CNC(=O)C1CC2(CC(C(=O)[O-])C2)C1)[NH+]1CCOCC1	REAL300004308455	1	60	0.0	-70.22	413.84	9.34	-60.88
CCC(CC)C(CNC(=O)C1=CC(OC)=CC(C(=O)[O-])=N1)[NH+]1CCOCC1	REAL300004308456	1	56	0.0	-51.28	406.44	6.26	-45.02
CCC(CC)C(CNC(=O)C1=CC=C(C(=O)[O-])N1C)[NH+]1CCOCC1	REAL300004308457	1	54	0.0	-72.54	382.17	7.90	-64.64
CCC(CC)C(CNC(=O)C1(C(=O)[O-])CC=CC1)[NH+]1CCOCC1	REAL300004308458	1	54	0.0	-53.02	375.53	8.50	-44.52
CCC(CC)C(CNC(=O)C1=CC=C(CCC(=O)[O-])C=C1)[NH+]1CCOCC1	REAL300004308459	1	59	0.0	-72.12	424.60	10.63	-61.49
CCC(CC)C(CNC(=O)C1=C(C(=O)[O-])C(C)=NN1)[NH+]1CCOCC1	REAL300004308460	1	53	0.0	-64.86	368.41	6.29	-58.57
CCC(CC)C(CNC(=O)CC1(CC(=O)[O-])CC1)[NH+]1CCOCC1	REAL300004308461	0	56	0.0	-58.22	392.61	8.23	-49.99
CCC(CC)C(CNC(=O)C1CC2(C1)C(C(=O)[O-])C2(F)F)[NH+]1CCOCC1	REAL300004308462	1	57	0.0	-64.18	402.22	9.63	-54.55
CCC(CC)C(CNC(=O)C1=CSC(C(=O)[O-])=N1)[NH+]1CCOCC1	REAL300004308463	1	49	0.0	-52.22	370.68	6.18	-46.04
CCC(CC)C(CNC(=O)C(OC)C(=O)[O-])[NH+]1CCOCC1	REAL300004308464	1	50	0.0	-52.81	353.59	5.89	-46.92
CCC(CC)C(CNC(=O)[C@@]1(C)C[C@H]1C(=O)[O-])[NH+]1CCOCC1	REAL300004308465	1	53	0.0	-78.62	372.39	8.06	-70.56
CCC(CC)C(CNC(=O)C1=C(C)SC(C(=O)[O-])=C1)[NH+]1CCOCC1	REAL300004308466	1	53	0.0	-57.94	388.38	8.52	-49.42
CCC(CC)C(CNC(=O)C1=C(F)C=CC(C(=O)[O-])=C1C)[NH+]1CCOCC1	REAL300004308467	1	56	0.0	-62.59	400.90	8.90	-53.69
CCC(CC)C(CNC(=O)CCC1=CC=CN=C1C(=O)[O-])[NH+]1CCOCC1	REAL300004308468	0	58	0.0	-64.39	406.33	7.95	-56.44
CCC(CC)C(CNC(=O)C12CC(C(=O)[O-])(C1)CO2)[NH+]1CCOCC1	REAL300004308469	1	55	0.0	-64.17	391.32	6.60	-57.57
CCC(CC)C(CNC(=O)C(C)C(=O)[O-])[NH+]1CCOCC1	REAL300004308470	1	49	0.0	-71.88	340.00	6.75	-65.13
CCC(CC)C(CNC(=O)/C=C/C1=CC=C(C(=O)[O-])C=C1)[NH+]1CCOCC1	REAL300004308471	0	57	0.0	-73.13	407.40	9.68	-63.45
CCC(CC)C(CNC(=O)C1(C(=O)[O-])CC1C)[NH+]1CCOCC1	REAL300004308472	1	53	0.0	-47.93	359.66	7.49	-40.44
CCC(CC)C(CNC(=O)C1(C(=O)[O-])CC2(CCC2)C1)[NH+]1CCOCC1	REAL300004308473	1	60	0.0	-51.90	403.31	9.28	-42.62
CCC(CC)C(CNC(=O)C1=C(C(=O)[O-])C=NN1C)[NH+]1CCOCC1	REAL300004308474	1	53	0.0	-78.13	369.85	7.36	-70.77
CCC(CC)C(CNC(=O)C1=CC2=C(N1)C(C(=O)[O-])=CS2)[NH+]1CCOCC1	REAL300004308475	1	54	0.0	-59.90	406.18	8.06	-51.84
CCC(CC)C(CNC(=O)C1=CC2=C(C=C(C(=O)[O-])S2)N1)[NH+]1CCOCC1	REAL300004308476	1	54	0.0	-74.30	406.37	8.20	-66.10
CCC(CC)C(CNC(=O)C1=CC2=C(N1)C(C(=O)[O-])=CO2)[NH+]1CCOCC1	REAL300004308477	1	54	0.0	-62.09	397.53	7.19	-54.90
CCC(CC)C(CNC(=O)C1=CC=CC(C(=O)[O-])=C1C)[NH+]1CCOCC1	REAL300004308478	1	56	0.0	-80.23	392.27	9.19	-71.04
CCC(CC)C(CNC(=O)C=CC1=CC=C(C(=O)[O-])N=C1)[NH+]1CCOCC1	REAL300004308479	0	56	0.0	-74.93	403.17	7.90	-67.03
C=C1CCC1(C(=O)[O-])C(=O)NCC(C(CC)CC)[NH+]1CCOCC1	REAL300004308480	1	54	0.0	-50.49	382.40	8.42	-42.07
CCC(CC)C(CNC(=O)C1=CC(C(=O)[O-])=CS1)[NH+]1CCOCC1	REAL300004308481	1	50	0.0	-70.43	366.10	7.50	-62.93
CCC(CC)C(CNC(=O)[C@@H]1[C@H]2CC[C@H](O2)[C@@H]1C(=O)[O-])[NH+]1CCOCC1	REAL300004308482	1	58	0.0	-66.14	398.88	7.29	-58.85
CCC(CC)C(CNC(=O)C1=CC=CC2=C(C(=O)[O-])C=CC=C12)[NH+]1CCOCC1	REAL300004308483	0	59	0.0	-80.15	412.74	10.58	-69.57
CCC(CC)C(CNC(=O)[C@@]1(C(C)C)C[C@H]1C(=O)[O-])[NH+]1CCOCC1	REAL300004308484	1	59	0.0	-55.57	410.77	8.77	-46.80
CCC(CC)C(CNC(=O)CC1=CC=C(C(=O)[O-])C=C1C)[NH+]1CCOCC1	REAL300004308485	0	59	0.0	-78.62	414.66	9.68	-68.94
CCC(CC)C(CNC(=O)CC1=CC(C(=O)[O-])=CS1)[NH+]1CCOCC1	REAL300004308486	1	53	0.0	-79.76	397.22	8.86	-70.90
CCC(CC)C(CNC(=O)CC1=CC=C(C(=O)[O-])C(F)=C1)[NH+]1CCOCC1	REAL300004308487	0	56	0.0	-88.69	410.22	9.76	-78.93
CCC(CC)C(CNC(=O)[C@H]1[C@@H](C(=O)[O-])C1(C)C)[NH+]1CCOCC1	REAL300004308488	1	56	0.0	-66.11	384.44	8.17	-57.94
CCC(CC)C(CNC(=O)C12CCC(C(=O)[O-])(CC1)CC2)[NH+]1CCOCC1	REAL300004308489	1	63	0.0	-74.76	420.96	9.83	-64.93
O=C([O-])C1=CC=C(N2CCCN(C(=O)C3=CC=C(N4C=CC=N4)C=C3)CC2)[NH+]=C1	REAL300004308587	1	50	0.0	-50.10	392.21	9.67	-40.43
CCOC1=CC=C(C(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C=C1	REAL300004308588	1	50	0.0	-44.01	386.11	9.18	-34.83
O=C([O-])C1=CC=C(N2CCCN(C(=O)C3=CC=CC(F)=C3)CC2)[NH+]=C1	REAL300004308589	1	43	0.0	-48.71	345.26	8.52	-40.19
CC1CC1C(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004308590	1	43	0.0	-44.28	336.55	7.80	-36.48
CC(OC1=CC=CC=C1)C(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004308591	1	50	0.0	-51.76	385.64	9.70	-42.06
COC1=CC=CC(CC(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)=C1	REAL300004308592	1	50	0.0	-47.14	392.99	8.98	-38.16
COC1=CC=C(OCC(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C=C1	REAL300004308593	1	51	0.0	-52.97	402.58	8.70	-44.27
CC1=CC=CC(OCC(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)=C1	REAL300004308594	1	50	0.0	-51.71	394.49	10.09	-41.62
COC1=CC=CC=C1OCC(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004308595	1	51	0.0	-54.96	402.33	9.17	-45.79
CCOC1=CC=CC=C1OCC(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004308596	1	54	0.0	-54.93	424.18	10.09	-44.84
O=C([O-])C1=CC=C(N2CCCN(C(=O)CCCOC3=CC=CC=C3)CC2)[NH+]=C1	REAL300004308597	1	53	0.0	-50.54	415.53	9.91	-40.63
O=C([O-])C1=CC=C(N2CCCN(C(=O)C3=CC4=CC=CC=C4O3)CC2)[NH+]=C1	REAL300004308598	1	46	0.0	-45.22	365.95	9.34	-35.88
CCOC1=CC=C(CC(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C=C1	REAL300004308599	1	53	0.0	-47.08	414.84	9.90	-37.18
CC1=CC=C(C(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)O1	REAL300004308600	1	43	0.0	-45.12	341.91	7.74	-37.38
O=C([O-])C1=CC=C(N2CCCN(C(=O)CCC(=O)C3=CC=CC=C3)CC2)[NH+]=C1	REAL300004308601	1	51	0.0	-45.64	407.31	10.01	-35.63
O=C([O-])C1=CC=C(N2CCCN(C(=O)CC3=CC=CC=C3Cl)CC2)[NH+]=C1	REAL300004308602	1	46	0.0	-46.57	372.43	10.33	-36.24
CC1=CC=C(OCC(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C=C1	REAL300004308603	1	50	0.0	-51.45	394.48	10.09	-41.36
O=C([O-])C1=CC=C(N2CCCN(C(=O)C3=CC(F)=CC(F)=C3)CC2)[NH+]=C1	REAL300004308604	1	43	0.0	-46.18	350.50	8.57	-37.61
COC1=CC=CC=C1CC(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004308605	1	50	0.0	-48.40	386.84	9.28	-39.12
COC1=CC=CC=C1CCC(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004308606	1	53	0.0	-46.93	413.88	9.68	-37.25
O=C([O-])C1=CC=C(N2CCCN(C(=O)C3=CC=CC=C3OC(F)F)CC2)[NH+]=C1	REAL300004308607	1	47	0.0	-48.58	381.52	8.26	-40.32
O=C([O-])C1=CC=C(N2CCCN(C(=O)COC3=CC=C(F)C=C3)CC2)[NH+]=C1	REAL300004308608	1	47	0.0	-52.36	379.49	9.48	-42.88
CC1=CC=CC=C1CC(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004308609	1	49	0.0	-45.17	380.24	10.18	-34.99
CC(C)CC1=CC=C(C(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C=C1	REAL300004308610	1	55	0.0	-43.42	415.03	11.16	-32.26
O=C([O-])C1=CC=C(N2CCCN(C(=O)CCC3=CC=CC=C3F)CC2)[NH+]=C1	REAL300004308611	1	49	0.0	-46.20	391.12	10.35	-35.85
O=C([O-])C1=CC=C(N2CCCN(C(=O)C3=CC4=CC=CC=C4S3)CC2)[NH+]=C1	REAL300004308612	1	46	0.0	-47.59	369.49	9.56	-38.03
COC1=CC=C(C)C=C1C(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004308613	1	50	0.0	-49.82	381.55	9.27	-40.55
O=C([O-])C1=CC=C(N2CCCN(C(=O)C3=CC=C(Cl)C=C3F)CC2)[NH+]=C1	REAL300004308614	1	43	0.0	-49.27	361.76	9.03	-40.24
CC1=CC=C(C(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C=C1F	REAL300004308615	1	46	0.0	-50.41	358.89	9.00	-41.41
O=C([O-])C1=CC=C(N2CCCN(C(=O)C3COC4=CC=CC=C4C3)CC2)[NH+]=C1	REAL300004308616	1	51	0.0	-46.58	390.97	8.93	-37.65
COC1=CC=C(C(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C=N1	REAL300004308617	1	46	0.0	-48.68	364.70	5.18	-43.50
CC1=NN(C)C2=C1C=C(C(=O)N1CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC1)S2	REAL300004308618	1	49	0.0	-51.79	394.05	7.83	-43.96
O=C([O-])C1=CC=C(N2CCCN(C(=O)C3=CC=C(Br)O3)CC2)[NH+]=C1	REAL300004308619	1	40	0.0	-42.97	341.68	7.64	-35.33
O=C([O-])C1=CC=C(N2CCCN(C(=O)C3CCCC3)CC2)[NH+]=C1	REAL300004308620	1	46	0.0	-45.17	347.44	8.12	-37.05
CC1=CC=CC=C1C(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004308621	1	46	0.0	-44.86	357.24	9.11	-35.75
O=C([O-])C1=CC=C(N2CCCN(C(=O)CC3=C(F)C=CC=C3Cl)CC2)[NH+]=C1	REAL300004308622	1	46	0.0	-43.35	382.84	10.14	-33.21
O=C([O-])C1=CC=C(N2CCCN(C(=O)C3=CC=CC(Cl)=C3Cl)CC2)[NH+]=C1	REAL300004308623	1	43	0.0	-50.66	361.72	9.12	-41.54
O=C([O-])C1=CC=C(N2CCCN(C(=O)C3=CC(Cl)=CC=C3Cl)CC2)[NH+]=C1	REAL300004308624	1	43	0.0	-46.02	362.37	9.28	-36.74
O=C([O-])C1=CC=C(N2CCCN(C(=O)C3=C(F)C=CC=C3F)CC2)[NH+]=C1	REAL300004308625	1	43	0.0	-47.47	356.13	8.75	-38.72
COC1=CC=CC(C(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)=C1OC	REAL300004308626	1	51	0.0	-52.63	394.31	8.43	-44.20
COC1=CC(C(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)=CC(OC)=C1	REAL300004308627	1	51	0.0	-44.28	393.43	7.11	-37.17
O=C([O-])C1=CC=C(N2CCCN(C(=O)C3=CC=CC=C3Cl)CC2)[NH+]=C1	REAL300004308628	1	43	0.0	-48.72	346.58	8.68	-40.04
O=C([O-])C1=CC=C(N2CCCN(C(=O)C3=CC=C(F)C=C3)CC2)[NH+]=C1	REAL300004308629	1	43	0.0	-44.25	341.24	9.00	-35.25
CCCCC(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004308630	1	45	0.0	-45.89	347.14	8.08	-37.81
O=C([O-])C1=CC=C(N2CCCN(C(=O)C3=CC=CO3)CC2)[NH+]=C1	REAL300004308631	1	40	0.0	-45.66	319.04	6.92	-38.74
O=C([O-])C1=CC=C(N2CCCN(C(=O)C3=CC=CC=C3C(F)(F)F)CC2)[NH+]=C1	REAL300004308632	1	46	0.0	-49.06	373.45	9.43	-39.63
COC1=CC=C(C(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C=C1	REAL300004308633	1	47	0.0	-44.25	364.26	8.24	-36.01
O=C([O-])C1=CC=C(N2CCCN(C(=O)C3=CC=C(Cl)C=C3Cl)CC2)[NH+]=C1	REAL300004308634	1	43	0.0	-46.98	371.07	9.48	-37.50
O=C([O-])C1=CC=C(N2CCCN(C(=O)C3CCCCC3)CC2)[NH+]=C1	REAL300004308635	1	49	0.0	-45.02	363.61	8.69	-36.33
CCCCCC(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004308636	1	48	0.0	-45.84	368.64	8.86	-36.98
O=C([O-])C1=CC=C(N2CCCN(C(=O)C3=CC=CC(OC(F)F)=C3)CC2)[NH+]=C1	REAL300004308637	1	47	0.0	-50.87	371.43	7.88	-42.99
COC1=CC=C(CC(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C=C1	REAL300004308638	1	50	0.0	-49.91	393.66	8.81	-41.10
O=C([O-])C1=CC=C(N2CCCN(C(=O)C3=C(Cl)C=CC=C3Cl)CC2)[NH+]=C1	REAL300004308639	1	43	0.0	-45.23	374.29	9.49	-35.74
COC1=CC=CC(OC)=C1C(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004308640	1	51	0.0	-48.29	401.97	7.34	-40.95
O=C([O-])C1=CC=C(N2CCCN(C(=O)COC3=CC=C(Cl)C=C3)CC2)[NH+]=C1	REAL300004308641	1	47	0.0	-51.78	389.81	9.93	-41.85
COC1=CC=CC=C1C=CC(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004308642	1	51	0.0	-48.61	403.02	9.27	-39.34
CC1=CC=CC=C1OCC(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004308643	1	50	0.0	-51.10	393.15	10.13	-40.97
CCOCC(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004308644	1	43	0.0	-48.87	340.25	6.74	-42.13
O=C([O-])C1=CC=C(N2CCCN(C(=O)COC3=CC=CC=C3Cl)CC2)[NH+]=C1	REAL300004308645	1	47	0.0	-53.82	389.11	9.95	-43.87
CC1=CC(OCC(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)=CC(C)=C1	REAL300004308646	1	53	0.0	-51.57	415.90	10.75	-40.82
O=C([O-])C1=CC=C(N2CCCN(C(=O)COC3=CC=C4CCCC4=C3)CC2)[NH+]=C1	REAL300004308647	1	54	0.0	-52.03	418.61	11.32	-40.71
CCOC1=CC=C(OCC(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C=C1	REAL300004308648	1	54	0.0	-52.84	424.43	9.62	-43.22
O=C([O-])C1=CC=C(N2CCCN(C(=O)C3CCCO3)CC2)[NH+]=C1	REAL300004308649	1	44	0.0	-45.34	336.93	7.13	-38.21
CC1=CC=C(OC(C)C(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C=C1	REAL300004308650	1	53	0.0	-50.85	409.35	10.30	-40.55
O=C([O-])C1=CC=C(N2CCCN(C(=O)CCC3=CC=CC=C3Cl)CC2)[NH+]=C1	REAL300004308651	1	49	0.0	-45.33	398.22	10.69	-34.64
CC(OC1=CC=C(F)C=C1)C(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004308652	1	50	0.0	-51.18	394.35	9.68	-41.50
CC1=C(C(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)SN=N1	REAL300004308653	1	41	0.0	-50.08	331.94	5.50	-44.58
O=C([O-])C1=CC=C(N2CCCN(C(=O)C3=NOC(C4CC4)=C3)CC2)[NH+]=C1	REAL300004308654	1	46	0.0	-42.99	368.22	8.84	-34.15
CC1(C(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)CCOCC1	REAL300004308655	1	50	0.0	-47.45	360.10	6.52	-40.93
N#CC1(C(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)CCOCC1	REAL300004308656	1	48	0.0	-45.70	365.37	5.95	-39.75
CC(C)COC(C)C(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004308657	1	52	0.0	-43.94	397.13	9.02	-34.92
O=C([O-])C1=CC=C(N2CCCN(C(=O)CCC3=CC=C(F)C=C3)CC2)[NH+]=C1	REAL300004308658	1	49	0.0	-47.06	391.97	10.39	-36.67
CCOC1=CC=CC=C1C(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004308659	1	50	0.0	-49.69	383.05	9.51	-40.18
CN1C=CC(C(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)=CC1=O	REAL300004308660	1	46	0.0	-53.08	369.49	7.49	-45.59
O=C([O-])C1=CC=C(N2CCCN(C(=O)C3=NOC(C4=CC=CC=C4)C3)CC2)[NH+]=C1	REAL300004308661	1	51	0.0	-40.33	404.24	9.69	-30.64
CC(C(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1)N1C=CC=N1	REAL300004308662	1	46	0.0	-48.78	355.84	7.58	-41.20
CCOC1=CC=C(C(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C=N1	REAL300004308663	1	49	0.0	-48.52	386.54	6.11	-42.41
O=C([O-])C1=CC=C(N2CCCN(C(=O)C3=CC=CC4=C3OCCO4)CC2)[NH+]=C1	REAL300004308664	1	49	0.0	-52.06	375.10	8.37	-43.69
CC(C)OC1=CC=C(C(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C=N1	REAL300004308665	1	52	0.0	-48.21	406.67	7.00	-41.21
O=C([O-])C1=CC=C(N2CCCN(C(=O)CC3=CN4C=CC=CC4=N3)CC2)[NH+]=C1	REAL300004308666	1	49	0.0	-52.60	389.59	10.29	-42.31
CN1N=CC=C1C(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004308667	1	43	0.0	-47.58	336.03	6.22	-41.36
CC1=C(C(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)SC(C(C)C)=N1	REAL300004308668	1	51	0.0	-48.59	398.89	8.03	-40.56
CCCC1=NC(C)=C(C(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)S1	REAL300004308669	1	51	0.0	-48.95	399.61	8.21	-40.74
CCN1N=C(C(C)C)C=C1C(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004308670	1	55	0.0	-47.14	419.65	8.91	-38.23
CC1=NC(CC(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)=CS1	REAL300004308671	1	45	0.0	-46.89	368.90	7.55	-39.34
CCC1=C(C(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)NC(C)=C1C(C)=O	REAL300004308672	1	55	0.0	-51.94	437.31	8.87	-43.07
O=C([O-])C1=CC=C(N2CCCN(C(=O)CCC3=NC=CS3)CC2)[NH+]=C1	REAL300004308673	1	45	0.0	-46.81	370.35	7.43	-39.38
CCC1=NC(CC(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)=CS1	REAL300004308674	1	48	0.0	-46.74	390.41	8.32	-38.42
CC1=CN(CCC(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)N=C1	REAL300004308675	1	49	0.0	-45.75	389.95	8.03	-37.72
COCC1=NC(C(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)=CS1	REAL300004308676	1	46	0.0	-43.60	377.97	6.29	-37.31
CCN(CC)C1=CC=C(C(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C=N1	REAL300004308677	1	56	0.0	-48.51	429.71	10.16	-38.35
CC1=NN(C)C(C)=C1C(=O)C(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004308678	1	51	0.0	-45.26	403.12	7.46	-37.80
CC1=NN(C)C(C)=C1CC(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004308679	1	52	0.0	-52.43	406.55	8.12	-44.31
O=C([O-])C1=CC=C(N2CCCN(C(=O)C3=CC=C(N4C=CC=N4)N=C3)CC2)[NH+]=C1	REAL300004308680	1	49	0.0	-50.62	387.75	8.69	-41.93
CC1=C(C(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)SC=N1	REAL300004308681	1	42	0.0	-49.22	334.67	5.97	-43.25
CC1=NN(C)C(C(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)=C1	REAL300004308682	1	46	0.0	-47.99	357.70	6.76	-41.23
CCC(=O)N1CCCC(C(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C1	REAL300004308683	1	56	0.0	-44.87	413.79	8.87	-36.00
CC(C)CN1CC(C(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)CC1=O	REAL300004308684	1	56	0.0	-52.00	417.87	9.02	-42.98
O=C([O-])C1=CC=C(N2CCCN(C(=O)CSCC3=CC=CN=C3)CC2)[NH+]=C1	REAL300004308685	1	49	0.0	-52.47	403.42	9.13	-43.34
O=C([O-])C1=CC=C(N2CCCN(C(=O)C3=CC=NC=C3)CC2)[NH+]=C1	REAL300004308686	1	42	0.0	-48.54	327.64	6.51	-42.03
O=C([O-])C1=CC=C(N2CCCN(C(=O)C3=CC=CN=C3)CC2)[NH+]=C1	REAL300004308687	1	42	0.0	-46.33	329.35	6.72	-39.61
CCOC1=NC=CC=C1C(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004308688	1	49	0.0	-50.50	387.30	6.87	-43.63
CC1=NC2=CC=CC=C2C(C(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)=C1	REAL300004308689	1	51	0.0	-48.63	399.93	9.43	-39.20
O=C([O-])C1=CC=C(N2CCCN(C(=O)CN3CCCCCC3=O)CC2)[NH+]=C1	REAL300004308690	1	53	0.0	-51.31	397.60	8.35	-42.96
O=C([O-])C1=CC=C(N2CCCN(C(=O)CN3CSCC3=O)CC2)[NH+]=C1	REAL300004308691	1	45	0.0	-53.04	368.44	6.82	-46.22
CC(=O)N1CCC(C(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)CC1	REAL300004308692	1	53	0.0	-50.38	392.49	8.06	-42.32
CC1=CC=CC2=NC(C(=O)N3CCCN(C4=CC=C(C(=O)[O-])C=[NH+]4)CC3)=CN21	REAL300004308693	1	49	0.0	-44.66	387.15	10.48	-34.18
O=C([O-])C1=CC=C(N2CCCN(C(=O)C3CC(=O)N(C4CC4)C3)CC2)[NH+]=C1	REAL300004308694	1	51	0.0	-52.69	385.68	8.33	-44.36
CC1=CC2=NC(C(=O)N3CCCN(C4=CC=C(C(=O)[O-])C=[NH+]4)CC3)=CN2C=C1	REAL300004308695	1	49	0.0	-44.56	387.24	10.66	-33.90
CC(C)(C)OC(=O)NCCC(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004308696	1	56	0.0	-53.33	430.66	6.27	-47.06
COC1=CC=CC=C1C(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004308697	1	47	0.0	-49.83	361.20	8.59	-41.24
O=C([O-])C1=CC=C(N2CCCN(C(=O)CC3=CNC4=CC=CC=C34)CC2)[NH+]=C1	REAL300004308698	1	50	0.0	-48.13	395.39	9.74	-38.39
O=C([O-])C1=CC=C(N2CCCN(C(=O)C3=CN4C=CC=CC4=N3)CC2)[NH+]=C1	REAL300004308699	1	46	0.0	-45.10	365.98	10.00	-35.10
CN1N=C(C(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C=CC1=O	REAL300004308700	1	45	0.0	-48.16	359.60	6.14	-42.02
O=C([O-])C1=CC=C(N2CCCN(C(=O)C3=CC(F)=CC=C3F)CC2)[NH+]=C1	REAL300004308701	1	43	0.0	-48.14	343.77	8.40	-39.74
O=C([O-])C1=CC=C(N2CCCN(C(=O)CC3=NOC4=CC=CC=C43)CC2)[NH+]=C1	REAL300004308702	1	48	0.0	-56.43	381.88	9.24	-47.19
CN1N=C(C(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)CCC1=O	REAL300004308703	1	47	0.0	-43.94	367.65	6.60	-37.34
CC1=NOC2=NC(C)=CC(C(=O)N3CCCN(C4=CC=C(C(=O)[O-])C=[NH+]4)CC3)=C12	REAL300004308704	1	50	0.0	-53.69	396.92	5.92	-47.77
O=C([O-])C1=CC=C(N2CCCN(C(=O)CC3=CC=C4OCCC4=C3)CC2)[NH+]=C1	REAL300004308705	1	51	0.0	-48.28	399.38	9.51	-38.77
O=C([O-])C1=CC=C(N2CCCN(C(=O)C3CC(=O)NC4=CC=CC=C43)CC2)[NH+]=C1	REAL300004308706	1	51	0.0	-52.18	398.24	7.30	-44.88
O=C([O-])C1=CC=C(N2CCCN(C(=O)C3=C4N=CC=CN4N=C3)CC2)[NH+]=C1	REAL300004308707	1	45	0.0	-53.98	362.66	7.38	-46.60
O=C([O-])C1=CC=C(N2CCCN(C(=O)C3=CC=C4NC=CC4=C3)CC2)[NH+]=C1	REAL300004308708	1	47	0.0	-47.00	370.47	8.35	-38.65
CC1=CC=C(C(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C(=O)N1	REAL300004308709	1	46	0.0	-54.81	370.14	6.15	-48.66
O=C([O-])C1=CC=C(N2CCCN(C(=O)C3=CC=C4C=CNC4=C3)CC2)[NH+]=C1	REAL300004308710	1	47	0.0	-48.45	370.42	8.35	-40.10
CN1N=NC2=CC(C(=O)N3CCCN(C4=CC=C(C(=O)[O-])C=[NH+]4)CC3)=CC=C21	REAL300004308711	1	48	0.0	-52.89	378.84	7.39	-45.50
CN1C=C(C(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C=CC1=O	REAL300004308712	1	46	0.0	-53.65	369.22	7.45	-46.20
N#CCC1=CC=CC(C(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)=C1	REAL300004308713	1	47	0.0	-52.96	381.09	9.61	-43.35
O=C([O-])C1=CC=C(N2CCCN(C(=O)C3=CC=CC4=C3OCO4)CC2)[NH+]=C1	REAL300004308714	1	46	0.0	-51.80	367.60	7.03	-44.77
CC(OC1=CC=CC(C#N)=C1)C(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004308715	1	51	0.0	-56.95	406.50	10.11	-46.84
CC1=NSC2=NC=C(C(=O)N3CCCN(C4=CC=C(C(=O)[O-])C=[NH+]4)CC3)C=C12	REAL300004308716	1	47	0.0	-49.53	386.06	7.20	-42.33
NC(=O)C1=CC=C(C(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)N=C1	REAL300004308717	1	46	0.0	-50.42	366.00	4.76	-45.66
CC1=NN=C2C=CC(C(=O)N3CCCN(C4=CC=C(C(=O)[O-])C=[NH+]4)CC3)=CN12	REAL300004308718	1	48	0.0	-51.39	386.87	9.94	-41.45
O=C([O-])C1=CC=C(N2CCCN(C(=O)C3=CN=C(C4CC4)S3)CC2)[NH+]=C1	REAL300004308719	1	46	0.0	-46.99	371.93	7.67	-39.32
CC(C)C1=C(C(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)N=CO1	REAL300004308720	1	48	0.0	-43.74	371.94	7.09	-36.65
O=C([O-])C1=CC=C(N2CCCN(C(=O)C3=CC=NC(C4CC4)=N3)CC2)[NH+]=C1	REAL300004308721	1	48	0.0	-42.03	375.59	9.71	-32.32
CC1=NOC(C)=C1C(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004308722	1	45	0.0	-46.34	363.57	7.38	-38.96
O=C([O-])C1=CC=C(N2CCCN(C(=O)C3=CC4=NNN=C4C=C3)CC2)[NH+]=C1	REAL300004308723	1	45	0.0	-45.58	354.95	6.19	-39.39
CC1=CC=C(C(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)N1C	REAL300004308724	1	47	0.0	-45.56	359.89	8.37	-37.19
O=C([O-])C1=CC=C(N2CCCN(C(=O)C3=CN(C4=CC=CC=C4)N=N3)CC2)[NH+]=C1	REAL300004308725	1	49	0.0	-44.85	390.70	9.02	-35.83
COC1=CC=C(C(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C(OC)=C1	REAL300004308726	1	51	0.0	-49.25	397.75	7.79	-41.46
CC(=O)C1=C(C)NC(C(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)=C1C	REAL300004308727	1	52	0.0	-51.98	404.94	8.72	-43.26
COC1=CC(C(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)=CC(OC)=C1C	REAL300004308728	1	54	0.0	-49.38	407.96	7.51	-41.87
CC(=O)C1=CC=CC(OCC(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)=C1	REAL300004308729	1	52	0.0	-60.23	414.35	9.83	-50.40
O=C([O-])C1=CC=C(N2CCCN(C(=O)CN3C=CC(C(F)(F)F)=N3)CC2)[NH+]=C1	REAL300004308730	1	46	0.0	-57.91	385.72	7.87	-50.04
CC1=CC(C(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)=NO1	REAL300004308731	1	42	0.0	-43.67	335.49	7.28	-36.39
CCN1N=NC2=CC(C(=O)N3CCCN(C4=CC=C(C(=O)[O-])C=[NH+]4)CC3)=CC=C21	REAL300004308732	1	51	0.0	-48.09	403.48	7.76	-40.33
CC1OC2=CC=CC=C2OC1C(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004308733	1	52	0.0	-53.68	393.04	9.50	-44.18
COC1=CC=C(OC)C(C(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)=C1	REAL300004308734	1	51	0.0	-48.54	389.60	7.89	-40.65
CC1=NOC(C)=C1CCC(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004308735	1	51	0.0	-46.57	402.01	9.24	-37.33
CC1=NOC(C)=C1CC(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004308736	1	48	0.0	-51.26	380.61	8.44	-42.82
CCC1=NOC(C)=C1C(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004308737	1	48	0.0	-47.53	385.38	8.20	-39.33
CN1C=C(C=CC(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C=N1	REAL300004308738	1	47	0.0	-46.24	377.97	8.08	-38.16
CC1=NC(C)=C(C(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)S1	REAL300004308739	1	45	0.0	-49.32	356.63	6.68	-42.64
CC(=O)C1=CN(C)C(C(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)=C1	REAL300004308740	1	49	0.0	-47.80	384.87	8.21	-39.59
CC1=NN(C)C(C)=C1CCC(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004308741	1	55	0.0	-49.66	427.45	9.09	-40.57
O=C([O-])C1=CC=C(N2CCCN(C(=O)C3=CC=CC4=NC=CC=C34)CC2)[NH+]=C1	REAL300004308742	1	48	0.0	-48.43	379.33	8.67	-39.76
CC(C)(C)C(=O)NCCC(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004308743	1	55	0.0	-56.43	423.68	6.89	-49.54
CC(C)C1=NOC(CCC(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)=N1	REAL300004308744	1	53	0.0	-44.79	418.74	7.14	-37.65
COC1=CC=CC(OCC(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)=C1	REAL300004308745	1	51	0.0	-51.42	401.90	8.87	-42.55
O=C([O-])C1=CC=C(N2CCCN(C(=O)C3=CC=C(C4=CN=CO4)C=C3)CC2)[NH+]=C1	REAL300004308746	1	49	0.0	-48.68	388.83	6.87	-41.81
CN1C=C(CCC(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C=N1	REAL300004308747	1	49	0.0	-49.12	388.37	8.10	-41.02
CC1=CN(CC(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)N=C1	REAL300004308748	1	46	0.0	-54.33	366.24	7.57	-46.76
O=C([O-])C1=CC=C(N2CCCN(C(=O)C3=CC=CC(N4C=CC=C4)=C3)CC2)[NH+]=C1	REAL300004308749	1	51	0.0	-49.74	399.70	11.24	-38.50
O=C([O-])C1=CC=C(N2CCCN(C(=O)C3=NOC(C4=CC=CC=C4)=C3)CC2)[NH+]=C1	REAL300004308750	1	49	0.0	-43.29	395.01	10.09	-33.20
O=C([O-])C1=CC=C(N2CCCN(C(=O)C3=CC=C4NC(=O)CCC4=C3)CC2)[NH+]=C1	REAL300004308751	1	51	0.0	-51.40	392.24	7.49	-43.91
O=C([O-])C1=CC=C(N2CCCN(C(=O)C3=COC=C3)CC2)[NH+]=C1	REAL300004308752	1	40	0.0	-46.52	319.31	6.48	-40.04
COCC1=CC=C(C(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)O1	REAL300004308753	1	47	0.0	-45.43	375.57	6.79	-38.64
CC(C)=CC1C(C(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C1(C)C	REAL300004308754	1	56	0.0	-42.29	422.72	10.85	-31.44
CC(=O)NC(C(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1)C1CCCC1	REAL300004308755	1	56	0.0	-43.67	420.79	7.94	-35.73
COC1=CC(CC(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)=CC=C1C	REAL300004308756	1	53	0.0	-47.33	413.11	9.73	-37.60
CC(C)C1=CC=C(CCC(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C=C1	REAL300004308757	1	58	0.0	-42.74	445.10	12.41	-30.33
COC1=CC=CC(CCC(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)=C1	REAL300004308758	1	53	0.0	-47.21	415.07	9.62	-37.59
CC1=CC=CC(CCC(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)=C1	REAL300004308759	1	52	0.0	-42.92	406.27	11.15	-31.77
O=C([O-])C1=CC=C(N2CCCN(C(=O)CCC3=CC=C(Cl)C=C3)CC2)[NH+]=C1	REAL300004308760	1	49	0.0	-46.34	402.29	10.84	-35.50
O=C([O-])C1=CC=C(N2CCCN(C(=O)CCC3=CC=CC(Cl)=C3)CC2)[NH+]=C1	REAL300004308761	1	49	0.0	-46.25	402.29	10.83	-35.42
CC1=CC(C)=C2C=C(C(=O)N3CCCN(C4=CC=C(C(=O)[O-])C=[NH+]4)CC3)NC2=C1	REAL300004308762	1	53	0.0	-48.07	409.14	10.38	-37.69
CC1=CC=C2C=C(C(=O)N3CCCN(C4=CC=C(C(=O)[O-])C=[NH+]4)CC3)NC2=C1	REAL300004308763	1	50	0.0	-48.08	388.37	9.76	-38.32
CC1=CC=C(C(=O)CCC(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C=C1	REAL300004308764	1	54	0.0	-43.11	426.51	10.97	-32.14
CC(=O)NCCC(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004308765	1	46	0.0	-56.89	364.66	4.85	-52.04
O=C([O-])C1=CC=C(N2CCCN(C(=O)C3=CC=C(Cl)S3)CC2)[NH+]=C1	REAL300004308766	1	40	0.0	-46.71	341.19	7.66	-39.05
CC1=CC=C(OCCCC(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C=C1	REAL300004308767	1	56	0.0	-47.87	436.25	10.73	-37.14
CC1=CC=CC(OCCCC(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)=C1	REAL300004308768	1	56	0.0	-47.96	436.26	10.75	-37.21
CC(C)OC1=CC=C(C(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C=C1	REAL300004308769	1	53	0.0	-44.97	405.10	9.86	-35.11
O=C([O-])C1=CC=C(N2CCCN(C(=O)C3=CC=C4CCCCC4=C3)CC2)[NH+]=C1	REAL300004308770	1	53	0.0	-47.15	390.54	11.20	-35.95
CC(CC(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1)C1=CC=CC=C1	REAL300004308771	1	52	0.0	-44.70	400.52	10.63	-34.07
O=C([O-])C1=CC=C(N2CCCN(C(=O)C3=CSC4=CC=CC=C34)CC2)[NH+]=C1	REAL300004308772	1	46	0.0	-46.83	375.27	9.86	-36.97
CC1(C(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)CCCC1	REAL300004308773	1	49	0.0	-45.51	357.10	8.31	-37.20
CC1=CC=C(CCC(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C(C)=C1	REAL300004308774	1	55	0.0	-45.73	422.31	11.45	-34.28
CC1=CC=C(F)C=C1C(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004308775	1	46	0.0	-44.17	363.68	9.18	-34.99
O=C([O-])C1=CC=C(N2CCCN(C(=O)C3(O)CCCCC3)CC2)[NH+]=C1	REAL300004308776	1	50	0.0	-45.32	361.67	6.44	-38.88
CC1=CC(C)=C(C(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C(=O)N1	REAL300004308777	1	49	0.0	-53.30	388.42	6.62	-46.68
CC1=NN(C)C(C)=C1C(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004308778	1	49	0.0	-48.32	384.19	7.26	-41.06
O=C([O-])C1=CC=C(N2CCCN(C(=O)C=CC3=CC=C4OCCC4=C3)CC2)[NH+]=C1	REAL300004308779	1	52	0.0	-45.83	410.23	10.11	-35.72
O=C([O-])C1=CC=C(N2CCCN(C(=O)C=CC3=CC4=CC=CC=C4O3)CC2)[NH+]=C1	REAL300004308780	1	50	0.0	-43.31	404.53	10.82	-32.49
CC1=C(C(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C=NN1C	REAL300004308781	1	46	0.0	-46.88	353.27	6.33	-40.55
CC(C)(C)CCC(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004308782	1	51	0.0	-43.24	380.20	9.15	-34.09
O=C([O-])C1=CC=C(N2CCCN(C(=O)CC3CCC4=CC=CC=C43)CC2)[NH+]=C1	REAL300004308783	1	53	0.0	-46.79	401.82	11.27	-35.52
O=C([O-])C1=CC=C(N2CCCN(C(=O)C3=CC4=C(CCCC4)NC3=O)CC2)[NH+]=C1	REAL300004308784	1	53	0.0	-53.01	411.52	7.97	-45.04
O=C([O-])C1=CC=C(N2CCCN(C(=O)CCC3CC3)CC2)[NH+]=C1	REAL300004308785	1	46	0.0	-43.22	356.58	9.02	-34.20
O=C([O-])C1=CC=C(N2CCCN(C(=O)CCN3C=CC=C3)CC2)[NH+]=C1	REAL300004308786	1	47	0.0	-45.75	372.87	9.24	-36.51
CC(C)C1=NN(C)C(C(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)=C1	REAL300004308787	1	52	0.0	-47.70	397.97	8.06	-39.64
O=C([O-])C1=CC=C(N2CCCN(C(=O)C3(C4=CC=CC=C4F)CC3)CC2)[NH+]=C1	REAL300004308788	1	50	0.0	-50.18	392.66	10.44	-39.74
CC1(C(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)CCCO1	REAL300004308789	1	47	0.0	-42.53	355.05	6.70	-35.83
CCC1=C(C(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)N=CO1	REAL300004308790	1	45	0.0	-43.76	351.80	6.47	-37.29
COC1=CC=C(C(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)N=N1	REAL300004308791	1	45	0.0	-42.74	360.86	4.41	-38.33
O=C([O-])C1=CC=C(N2CCCN(C(=O)C3CC34CCCC4)CC2)[NH+]=C1	REAL300004308792	1	50	0.0	-44.75	376.88	9.78	-34.97
O=C([O-])C1=CC=C(N2CCCN(C(=O)C3=CN(C4CCCCC4)N=C3)CC2)[NH+]=C1	REAL300004308793	1	56	0.0	-46.06	418.73	9.09	-36.97
COCCOC1=CC=C(C(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C=C1	REAL300004308794	1	54	0.0	-45.85	419.74	8.45	-37.40
O=C([O-])C1=CC=C(N2CCCN(C(=O)CCC3CCCCO3)CC2)[NH+]=C1	REAL300004308795	1	53	0.0	-45.14	394.53	8.84	-36.30
CC(CSC1=CC=CC=C1)C(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004308796	1	53	0.0	-46.77	419.19	11.12	-35.65
O=C([O-])C1=CC=C(N2CCCN(C(=O)C3CC4=CC(F)=CC=C4O3)CC2)[NH+]=C1	REAL300004308797	1	48	0.0	-47.15	383.00	9.83	-37.32
CCC(OC1CCCC1)C(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004308798	1	56	0.0	-44.12	415.47	10.18	-33.94
CC(C)N1C=CC(C(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)=N1	REAL300004308799	1	49	0.0	-45.21	380.40	8.35	-36.86
CS(=O)(=O)C1=CC=C(C(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)O1	REAL300004308800	1	46	0.0	-51.72	383.85	4.39	-47.33
CCOC1=CC=C(C(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C=C1C	REAL300004308801	1	53	0.0	-46.96	410.17	9.42	-37.54
CC1=NN(C)C=C1C(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004308802	1	46	0.0	-50.14	363.57	6.86	-43.28
CC1CCCC(OCC(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C1	REAL300004308803	1	56	0.0	-49.16	415.83	10.55	-38.61
CC1CCC(=CC(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)CC1	REAL300004308805	1	53	0.0	-43.30	396.57	10.19	-33.11
CC(C)C(C)C(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004308806	1	48	0.0	-45.15	355.82	8.13	-37.02
O=C([O-])C1=CC=C(N2CCCN(C(=O)CN3N=CN4N=CC=C4C3=O)CC2)[NH+]=C1	REAL300004308807	1	48	0.0	-52.26	391.84	7.83	-44.43
CC(C)(C(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1)S(C)(=O)=O	REAL300004308808	1	48	0.0	-63.42	368.73	4.20	-59.22
O=C([O-])C1=CC=C(N2CCCN(C(=O)C3=CC(Cl)=CC(Cl)=C3)CC2)[NH+]=C1	REAL300004308809	1	43	0.0	-45.48	371.13	9.45	-36.03
COC1=CC=C(C(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C=C1OC	REAL300004308810	1	51	0.0	-49.79	397.48	7.67	-42.12
CCCC(C(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1)C1=CC=CC=C1	REAL300004308811	1	55	0.0	-45.32	406.67	11.79	-33.53
CC1=CC=C(C=CC(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)O1	REAL300004308812	1	47	0.0	-42.27	378.86	9.25	-33.02
CC1=CC(C)=C(OCC(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C(C)=C1	REAL300004308813	1	56	0.0	-46.05	435.60	11.71	-34.34
O=C([O-])C1=CC=C(N2CCCN(C(=O)CNC(=O)CC3=CC=CC=C3)CC2)[NH+]=C1	REAL300004308814	1	53	0.0	-48.74	423.12	7.94	-40.80
CC1=CC=C([N+](=O)[O-])C=C1C(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004308815	1	48	0.0	-46.88	388.21	9.69	-37.19
CC(=O)NCCCCCC(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004308816	1	55	0.0	-52.24	429.45	7.20	-45.04
O=C([O-])C1=CC=C(N2CCCN(C(=O)C3(C4=CC=CC=C4)CC3)CC2)[NH+]=C1	REAL300004308817	1	50	0.0	-45.74	389.07	10.36	-35.38
O=C([O-])C1=CC=C(N2CCCN(C(=O)C3(C4=CC=C(Cl)C=C4)CC3)CC2)[NH+]=C1	REAL300004308818	1	50	0.0	-46.58	405.81	10.87	-35.71
O=C([O-])C1=CC=C(N2CCCN(C(=O)CC3=CC=CC(F)=C3)CC2)[NH+]=C1	REAL300004308819	1	46	0.0	-47.18	369.89	9.74	-37.44
O=C([O-])C1=CC=C(N2CCCN(C(=O)CC3CCCCC3)CC2)[NH+]=C1	REAL300004308820	1	52	0.0	-42.62	383.32	9.95	-32.67
O=C([O-])C1=CC=C(N2CCCN(C(=O)CC3=CC=C4OCCOC4=C3)CC2)[NH+]=C1	REAL300004308821	1	52	0.0	-51.17	410.19	8.53	-42.64
CC(C)(C)C(=O)NCCCC(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004308822	1	58	0.0	-50.25	445.18	7.70	-42.55
O=C([O-])C1=CC=C(N2CCCN(C(=O)CN3N=C4C=CC=CN4C3=O)CC2)[NH+]=C1	REAL300004308823	1	49	0.0	-54.52	397.19	9.34	-45.18
CC(NC(=O)C(C)(C)C)C(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004308824	1	55	0.0	-47.16	416.43	6.75	-40.41
CC1=CC=CC=C1OCCCC(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004308825	1	56	0.0	-47.65	434.93	10.82	-36.83
O=C([O-])C1=CC=C(N2CCCN(C(=O)C3(C4=CC=C(F)C=C4)CCC3)CC2)[NH+]=C1	REAL300004308826	1	53	0.0	-46.19	400.19	10.67	-35.52
O=C([O-])C1=CC=C(N2CCCN(C(=O)C3(C4=CC=CC(F)=C4)CCC3)CC2)[NH+]=C1	REAL300004308827	1	53	0.0	-43.39	400.17	10.67	-32.72
CC1=CC=CC(C2(C(=O)N3CCCN(C4=CC=C(C(=O)[O-])C=[NH+]4)CC3)CCC2)=C1	REAL300004308828	1	56	0.0	-39.48	407.21	10.91	-28.57
O=C([O-])C1=CC=C(N2CCCN(C(=O)C3=CC4=CC(F)=CC=C4N3)CC2)[NH+]=C1	REAL300004308829	1	47	0.0	-49.58	376.07	9.03	-40.55
CCCC1=NNC(C(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)=C1	REAL300004308830	1	49	0.0	-47.35	380.06	7.46	-39.89
CSC1=CC=C(C)C(C(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)=C1	REAL300004308831	1	50	0.0	-44.09	397.44	10.13	-33.96
O=C([O-])C1=CC=C(N2CCCN(C(=O)C3=CC4=CC=C(Cl)C=C4N3)CC2)[NH+]=C1	REAL300004308832	1	47	0.0	-47.25	383.71	9.60	-37.65
O=C([O-])C1=CC=C(N2CCCN(C(=O)COCC3CC3)CC2)[NH+]=C1	REAL300004308833	1	47	0.0	-49.84	370.40	8.45	-41.39
COC1=CC=C(COCC(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C=C1	REAL300004308834	1	54	0.0	-53.03	428.14	9.21	-43.82
CC(C)(C)C1=NNC(C(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)=C1	REAL300004308835	1	52	0.0	-47.60	395.89	7.94	-39.66
O=C([O-])C1=CC=C(N2CCCN(C(=O)C3=NNC4=C3CCCC4)CC2)[NH+]=C1	REAL300004308836	1	50	0.0	-45.53	377.93	8.15	-37.38
COCC1=CC=CC=C1C(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004308837	1	50	0.0	-45.62	393.00	8.25	-37.37
O=C([O-])C1=CC=C(N2CCCN(C(=O)CNC3=CC=CC=C3Cl)CC2)[NH+]=C1	REAL300004308838	1	48	0.0	-48.59	392.95	8.20	-40.39
CC1=CC=CC(C(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)=C1	REAL300004308839	1	46	0.0	-45.97	360.25	9.11	-36.86
CC(C(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1)C1=CSC=C1	REAL300004308840	1	46	0.0	-46.77	367.99	8.62	-38.15
CC(C(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1)C1=CC=CS1	REAL300004308841	1	46	0.0	-42.51	370.74	9.26	-33.25
CC(C)(C(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1)C1=CC=CC(F)=C1	REAL300004308842	1	52	0.0	-44.29	392.89	10.31	-33.98
CCC(CC(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1)C1=CC=C(C)C=C1	REAL300004308843	1	58	0.0	-46.79	440.96	12.02	-34.77
CC(CC1=CC=CC=C1F)C(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004308844	1	52	0.0	-46.42	402.97	10.53	-35.89
CC(C)C(CC1=CC=CC=C1)C(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004308845	1	58	0.0	-45.52	422.65	11.32	-34.20
O=C([O-])C1=CC=C(N2CCCN(C(=O)CCC3=CC(Cl)=CS3)CC2)[NH+]=C1	REAL300004308846	1	46	0.0	-43.05	391.99	10.08	-32.97
CC1=CC=CC(C(C)C(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)=C1	REAL300004308847	1	52	0.0	-46.98	398.36	10.27	-36.71
CCN1C=C(C(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C(C(C)C)=N1	REAL300004308848	1	55	0.0	-49.48	427.35	9.01	-40.47
CCC1=CC=C(CC(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C=C1	REAL300004308849	1	52	0.0	-47.77	407.05	10.95	-36.82
CC1=NC(C)=C(C(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)O1	REAL300004308850	1	45	0.0	-46.60	354.76	4.99	-41.61
CCCCSCCC(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004308851	1	52	0.0	-44.88	413.34	10.23	-34.65
CC1=NOC(C)=C1CC(C)C(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004308852	1	54	0.0	-43.94	412.81	9.46	-34.48
O=C([O-])C1=CC=C(N2CCCN(C(=O)CC3CCCC4=CC=CC=C43)CC2)[NH+]=C1	REAL300004308853	1	56	0.0	-45.56	418.33	11.73	-33.83
O=C([O-])C1=CC=C(N2CCCN(C(=O)CC3CCC4=CC=CC=C4C3)CC2)[NH+]=C1	REAL300004308854	1	56	0.0	-47.65	422.31	11.91	-35.74
CSC1=C(C(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)SC=C1	REAL300004308855	1	44	0.0	-48.67	361.96	7.96	-40.71
O=C([O-])C1=CC=C(N2CCCN(C(=O)CN3N=CC4=CC=CC=C43)CC2)[NH+]=C1	REAL300004308856	1	49	0.0	-52.97	387.21	9.47	-43.50
COC1=CC=C(C(C)C(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C=C1	REAL300004308857	1	53	0.0	-48.27	406.95	8.97	-39.30
O=C([O-])C1=CC=C(N2CCCN(C(=O)C3=C4C=CC=CN4N=C3)CC2)[NH+]=C1	REAL300004308858	1	46	0.0	-48.95	367.71	8.25	-40.70
O=C([O-])C1=CC=C(N2CCCN(C(=O)C3=CSC(C4=COC=C4)=N3)CC2)[NH+]=C1	REAL300004308859	1	46	0.0	-45.09	385.44	8.35	-36.74
CSC1=CC=C(C(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)O1	REAL300004308860	1	44	0.0	-44.92	362.99	7.97	-36.95
CC(C(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1)C1=CC=CC=C1F	REAL300004308861	1	49	0.0	-40.75	383.03	10.06	-30.69
O=C([O-])C1=CC=C(N2CCCN(C(=O)CCCC3CCCCC3)CC2)[NH+]=C1	REAL300004308862	1	58	0.0	-43.12	427.16	11.42	-31.70
CC1=CC=CC(C(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)=C1[N+](=O)[O-]	REAL300004308863	1	48	0.0	-59.34	380.75	10.38	-48.96
O=C([O-])C1=CC=C(N2CCCN(C(=O)C3=CC=C(OC(F)F)C=C3)CC2)[NH+]=C1	REAL300004308864	1	47	0.0	-44.69	373.09	8.06	-36.63
COC1=CC=C(Cl)C=C1C(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004308865	1	47	0.0	-47.54	376.88	9.12	-38.42
O=C([O-])C1=CC=C(N2CCCN(C(=O)C3=CC4=C(CCCC4)S3)CC2)[NH+]=C1	REAL300004308866	1	50	0.0	-47.81	386.27	9.80	-38.01
O=C([O-])C1=CC=C(N2CCCN(C(=O)C3=CC4=C(CCC4)S3)CC2)[NH+]=C1	REAL300004308867	1	47	0.0	-47.75	369.94	9.06	-38.69
O=C([O-])C1=CC=C(N2CCCN(C(=O)C3=C(C4CC4)C=CS3)CC2)[NH+]=C1	REAL300004308868	1	47	0.0	-46.97	368.20	9.27	-37.70
CC1=CC=C(C=CC(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C=C1	REAL300004308869	1	50	0.0	-45.68	396.00	10.56	-35.12
O=C([O-])C1=CC=C(N2CCCN(C(=O)C3=CC(Cl)=C(Cl)N3)CC2)[NH+]=C1	REAL300004308870	1	41	0.0	-47.10	356.83	7.75	-39.35
O=C([O-])C1=CC=C(N2CCCN(C(=O)CCN3C=NC=N3)CC2)[NH+]=C1	REAL300004308871	1	45	0.0	-48.11	361.30	8.92	-39.19
O=C([O-])C1=CC=C(N2CCCN(C(=O)C3CC4=CC=CC=C4S3)CC2)[NH+]=C1	REAL300004308872	1	48	0.0	-46.51	381.21	10.30	-36.21
CC1=NN2C(=C1)N=CC(C(=O)N1CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC1)=C2C	REAL300004308873	1	51	0.0	-49.22	406.98	8.77	-40.45
CCC=C(C)C(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004308874	1	46	0.0	-45.37	357.80	8.50	-36.87
COC1=CC=C(F)C=C1C(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004308875	1	47	0.0	-47.69	366.55	8.67	-39.02
CCC(C)C(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004308876	1	45	0.0	-40.65	341.90	7.86	-32.79
C=CCOC1=CC=CC=C1C(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004308877	1	51	0.0	-49.92	395.96	10.09	-39.83
CC1=C(C)C2=CC=CC(C(=O)N3CCCN(C4=CC=C(C(=O)[O-])C=[NH+]4)CC3)=C2N1	REAL300004308879	1	53	0.0	-46.50	412.84	9.68	-36.82
O=C([O-])C1=CC=C(N2CCCN(C(=O)C3CCCC(C(F)(F)F)C3)CC2)[NH+]=C1	REAL300004308880	1	52	0.0	-42.80	393.04	9.77	-33.03
O=C([O-])C1=CC=C(N2CCCN(C(=O)COC3CCCCC3)CC2)[NH+]=C1	REAL300004308881	1	53	0.0	-48.55	402.14	9.39	-39.16
COCCCC(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004308882	1	46	0.0	-48.88	359.32	6.37	-42.51
CCOC(C)C(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004308883	1	46	0.0	-49.62	355.13	7.35	-42.27
CCOCCCC(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004308884	1	49	0.0	-48.83	381.17	7.33	-41.50
O=C([O-])C1=CC=C(N2CCCN(C(=O)COCCOC3=CC=CC=C3)CC2)[NH+]=C1	REAL300004308885	1	54	0.0	-50.86	427.88	9.83	-41.03
CC(C)OCCC(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004308886	1	49	0.0	-45.48	379.95	7.31	-38.17
O=C([O-])C1=CC=C(N2CCCN(C(=O)CCOCC3CCCO3)CC2)[NH+]=C1	REAL300004308887	1	54	0.0	-44.19	416.08	7.20	-36.99
COC1=CC=CC(COCC(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)=C1	REAL300004308888	1	54	0.0	-50.18	427.46	9.38	-40.80
CCOC1=CC=C(CCC(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C=C1	REAL300004308889	1	56	0.0	-44.59	436.24	10.71	-33.88
CC(CC1CCCCC1)C(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004308890	1	58	0.0	-45.80	420.10	10.77	-35.03
CCC(CC1CCCCC1)C(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004308891	1	61	0.0	-45.28	439.47	11.46	-33.82
CC(CC1CCCC1)C(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004308892	1	55	0.0	-45.43	403.35	10.24	-35.19
CCC(CC1CCCC1)C(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004308893	1	58	0.0	-45.54	411.57	10.53	-35.01
CCCC(CC1CCCC1)C(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004308894	1	61	0.0	-45.98	438.34	11.32	-34.66
CC1=NN(C)C=C1CCC(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004308895	1	52	0.0	-46.97	408.40	8.82	-38.15
O=C([O-])C1=CC=C(N2CCCN(C(=O)C3(C4=CC=CC(F)=C4)CC3)CC2)[NH+]=C1	REAL300004308896	1	50	0.0	-44.60	395.49	10.42	-34.18
CC1=CC=CC=C1C(C)CC(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004308897	1	55	0.0	-45.14	416.22	11.31	-33.83
O=C([O-])C1=CC=C(N2CCCN(C(=O)CCC3CCOCC3)CC2)[NH+]=C1	REAL300004308898	1	53	0.0	-45.60	396.81	8.26	-37.34
COC1=C(C(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)SC(C)=C1	REAL300004308899	1	47	0.0	-50.72	373.11	7.90	-42.82
CCN1C=C(C(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C=N1	REAL300004308900	1	46	0.0	-47.26	362.59	7.20	-40.06
CC1=C2NC=C(CC(=O)N3CCCN(C4=CC=C(C(=O)[O-])C=[NH+]4)CC3)C2=CC=C1	REAL300004308901	1	53	0.0	-48.31	416.68	10.39	-37.92
CC(C)CCCCCC(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004308902	1	57	0.0	-45.88	429.21	10.93	-34.95
CCCCCC(C)CC(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004308903	1	57	0.0	-45.12	425.10	10.86	-34.26
CC1=NC=C(Cl)C(C(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)=N1	REAL300004308904	1	44	0.0	-43.95	362.53	8.10	-35.85
O=C([O-])C1=CC=C(N2CCCN(C(=O)C3SCCC4=CC=CC=C43)CC2)[NH+]=C1	REAL300004308905	1	51	0.0	-46.64	395.85	10.72	-35.92
CC1=CC(C)=C(C(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)O1	REAL300004308906	1	46	0.0	-44.19	360.08	8.30	-35.89
CCCCC(CC)CC(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004308907	1	57	0.0	-44.31	422.88	10.56	-33.75
CN1C(=O)NC=C(C(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C1=O	REAL300004308908	1	46	0.0	-45.48	361.19	4.65	-40.83
O=C([O-])C1=CC=C(N2CCCN(C(=O)C3=C(C4CCCO4)OC=N3)CC2)[NH+]=C1	REAL300004308909	1	50	0.0	-45.49	387.00	6.01	-39.48
CC1=C2C=C(C(=O)N3CCCN(C4=CC=C(C(=O)[O-])C=[NH+]4)CC3)NC2=CC(F)=C1	REAL300004308910	1	50	0.0	-47.49	396.86	9.68	-37.81
CC1=CC=C2NC(C(=O)N3CCCN(C4=CC=C(C(=O)[O-])C=[NH+]4)CC3)=CC2=C1C	REAL300004308911	1	53	0.0	-48.37	404.64	10.27	-38.10
CSC=CC(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004308912	1	41	0.0	-43.88	338.69	7.41	-36.47
CCC1(C(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)CCC1	REAL300004308913	1	49	0.0	-46.18	361.47	8.50	-37.68
O=C([O-])C1=CC=C(N2CCCN(C(=O)C3=CC=CC=C3OC3CCC3)CC2)[NH+]=C1	REAL300004308914	1	54	0.0	-49.40	409.80	10.88	-38.52
CC(CC(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1)C1=CC=CC(F)=C1	REAL300004308915	1	52	0.0	-47.88	405.41	10.81	-37.07
CC(CCC1=CC=CC=C1F)C(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004308916	1	55	0.0	-48.61	425.64	11.19	-37.42
CCC1=NC(C)=NC=C1C(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004308917	1	50	0.0	-46.42	390.54	7.72	-38.70
CC(C)S(=O)(=O)CC(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004308918	1	48	0.0	-62.98	384.38	5.07	-57.91
CC(CC(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1)C1CC1	REAL300004308919	1	49	0.0	-45.46	366.57	9.76	-35.70
CC(=CC(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1)C1=CC=CC=C1Cl	REAL300004308920	1	50	0.0	-43.29	409.43	11.11	-32.18
CSCC(C)C(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004308921	1	46	0.0	-40.30	366.36	8.38	-31.92
CC1CCCCC1OCC(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004308922	1	56	0.0	-45.85	417.67	10.45	-35.40
CC1=NC=C(C=CC(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)S1	REAL300004308923	1	46	0.0	-46.45	381.90	7.88	-38.57
CC1=CC=CC(C2(C(=O)N3CCCN(C4=CC=C(C(=O)[O-])C=[NH+]4)CC3)CC2)=C1	REAL300004308924	1	53	0.0	-45.72	410.50	11.03	-34.69
CCOC(CC)C(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004308925	1	49	0.0	-48.82	374.62	8.11	-40.71
O=C([O-])C1=CC=C(N2CCCN(C(=O)CC(C3CC3)C3CC3)CC2)[NH+]=C1	REAL300004308926	1	53	0.0	-44.36	402.75	10.79	-33.57
CC1=C2OC(C(=O)N3CCCN(C4=CC=C(C(=O)[O-])C=[NH+]4)CC3)=CC2=CC=C1	REAL300004308927	1	49	0.0	-44.94	388.91	9.88	-35.06
CCC(C)C(C(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1)C1=CC=CC=C1	REAL300004308928	1	58	0.0	-46.74	424.28	11.50	-35.24
CC1=C(C)C2=CC(C(=O)N3CCCN(C4=CC=C(C(=O)[O-])C=[NH+]4)CC3)=CC=C2N1	REAL300004308929	1	53	0.0	-43.84	407.22	9.71	-34.13
CC1=CC=CC(CSCC(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)=C1	REAL300004308930	1	53	0.0	-47.14	429.32	11.74	-35.40
O=C([O-])C1=CC=C(N2CCCN(C(=O)C3=NNC(=O)C4=CC=CC=C43)CC2)[NH+]=C1	REAL300004308931	1	48	0.0	-47.03	378.37	7.01	-40.02
O=C([O-])C1=CC=C(N2CCCN(C(=O)C3=CC=CC=C3[N+](=O)[O-])CC2)[NH+]=C1	REAL300004308932	1	45	0.0	-52.99	367.35	9.91	-43.08
O=C([O-])C1=CC=C(N2CCCN(C(=O)C3=CC4=C(F)C=CC=C4S3)CC2)[NH+]=C1	REAL300004308933	1	46	0.0	-50.54	377.26	9.49	-41.05
CC(C)SC1=CC=CC=C1C(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004308934	1	53	0.0	-48.14	408.09	10.55	-37.59
CC1=CC(C(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)=C(C)N1C(C)C	REAL300004308935	1	56	0.0	-45.56	407.31	10.09	-35.47
O=C([O-])C1=CC=C(N2CCCN(C(=O)CCC3=CC=CO3)CC2)[NH+]=C1	REAL300004308936	1	46	0.0	-45.90	367.83	8.30	-37.60
CC1=CC=C(C=CC(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C=C1Cl	REAL300004308937	1	50	0.0	-45.00	408.68	11.10	-33.90
O=C([O-])C1=CC=C(N2CCCN(C(=O)C3=NN(C4=CC=CC=C4)N=C3)CC2)[NH+]=C1	REAL300004308938	1	49	0.0	-45.77	396.34	8.64	-37.13
COC1=CC=CC(C(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)=C1	REAL300004308939	1	47	0.0	-48.63	368.32	7.74	-40.89
O=C([O-])C1=CC=C(N2CCCN(C(=O)C3=CC=C4OCOC4=C3)CC2)[NH+]=C1	REAL300004308940	1	46	0.0	-50.15	365.15	6.99	-43.16
O=C([O-])C1=CC=C(N2CCCN(C(=O)C3CCC3)CC2)[NH+]=C1	REAL300004308941	1	43	0.0	-45.98	329.35	7.73	-38.25
O=C([O-])C1=CC=C(N2CCCN(C(=O)CC3CCCC3)CC2)[NH+]=C1	REAL300004308942	1	49	0.0	-42.80	366.67	9.32	-33.48
CC1=CC=C(C)C(C(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)=C1	REAL300004308943	1	49	0.0	-44.67	378.65	9.78	-34.89
CC1=CC(C(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)=CC(C)=C1	REAL300004308944	1	49	0.0	-43.05	378.19	9.84	-33.21
O=C([O-])C1=CC=C(N2CCCN(C(=O)CC3=CC=C(Cl)C=C3)CC2)[NH+]=C1	REAL300004308945	1	46	0.0	-48.90	380.89	10.03	-38.87
O=C([O-])C1=CC=C(N2CCCN(C(=O)CCC3CCCC3)CC2)[NH+]=C1	REAL300004308946	1	52	0.0	-45.95	389.85	9.91	-36.04
O=C([O-])C1=CC=C(N2CCCN(C(=O)CC3=CC=C(F)C=C3)CC2)[NH+]=C1	REAL300004308947	1	46	0.0	-49.74	370.57	9.58	-40.16
CC1=CC(C(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)=CC=C1[N+](=O)[O-]	REAL300004308948	1	48	0.0	-49.63	384.86	9.52	-40.11
O=C([O-])C1=CC=C(N2CCCN(C(=O)C3=CC=CS3)CC2)[NH+]=C1	REAL300004308949	1	40	0.0	-47.34	324.15	7.03	-40.31
CC(C)(C)CC(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004308950	1	48	0.0	-44.17	357.34	8.42	-35.75
CC1=CC=CC(C(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)=C1C	REAL300004308951	1	49	0.0	-44.45	376.25	9.50	-34.95
COC1=CC=C(CC(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C=C1OC	REAL300004308952	1	54	0.0	-50.39	422.28	8.88	-41.51
CCC1=CC=C(C(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C=C1	REAL300004308953	1	49	0.0	-43.48	377.70	10.37	-33.11
CCCCC(CC)C(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004308954	1	54	0.0	-45.92	396.08	9.52	-36.40
COCCOCC(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004308955	1	47	0.0	-51.20	373.88	5.99	-45.21
O=C([O-])C1=CC=C(N2CCCN(C(=O)C=CC3=CC=CC(Cl)=C3)CC2)[NH+]=C1	REAL300004308956	1	47	0.0	-47.49	390.00	10.51	-36.98
COC1=CC=CC(C=CC(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)=C1	REAL300004308957	1	51	0.0	-48.47	402.74	9.30	-39.17
O=C([O-])C1=CC=C(N2CCCN(C(=O)C=CC3=CC=CC=C3[N+](=O)[O-])CC2)[NH+]=C1	REAL300004308958	1	49	0.0	-56.97	400.48	10.47	-46.50
CCC(CC)C(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004308959	1	48	0.0	-40.69	355.57	8.26	-32.43
CC1=CC=C(C(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C(C)=C1	REAL300004308960	1	49	0.0	-44.23	380.30	9.68	-34.55
O=C([O-])C1=CC=C(N2CCCN(C(=O)CC3=CC=CC=C3F)CC2)[NH+]=C1	REAL300004308961	1	46	0.0	-47.97	363.94	9.95	-38.02
O=C([O-])C1=CC=C(N2CCCN(C(=O)CCSC3=CC=CC=C3)CC2)[NH+]=C1	REAL300004308962	1	50	0.0	-46.22	405.88	10.64	-35.58
CCC1=CC=CC=C1OCC(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004308963	1	53	0.0	-50.78	414.78	10.88	-39.90
O=C([O-])C1=CC=C(N2CCCN(C(=O)C3=CC=C([N+](=O)[O-])S3)CC2)[NH+]=C1	REAL300004308964	1	42	0.0	-50.40	354.02	7.88	-42.52
COC1=CC(C(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)=CC=C1C	REAL300004308965	1	50	0.0	-46.57	388.38	8.51	-38.06
O=C([O-])C1=CC=C(N2CCCN(C(=O)C3=CC(Cl)=CC=C3F)CC2)[NH+]=C1	REAL300004308966	1	43	0.0	-48.13	354.09	8.85	-39.28
O=C([O-])C1=CC=C(N2CCCN(C(=O)C3(C4=CC=CC=C4)CCC3)CC2)[NH+]=C1	REAL300004308967	1	53	0.0	-43.01	397.47	10.30	-32.71
CC(C)(C)SCC(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004308968	1	49	0.0	-45.32	382.87	9.18	-36.14
CC1CCC2=C(C=C(C(=O)N3CCCN(C4=CC=C(C(=O)[O-])C=[NH+]4)CC3)S2)C1	REAL300004308969	1	53	0.0	-47.74	407.07	10.40	-37.34
O=C([O-])C1=CC=C(N2CCCN(C(=O)C3=CC=C(CN4C=CC=N4)O3)CC2)[NH+]=C1	REAL300004308970	1	50	0.0	-50.24	404.29	8.74	-41.50
O=C([O-])C1=CC=C(N2CCCN(C(=O)CC3CCOC3)CC2)[NH+]=C1	REAL300004308971	1	47	0.0	-47.13	358.60	6.59	-40.54
O=C([O-])C1=CC=C(N2CCCN(C(=O)CC3=CCCCC3)CC2)[NH+]=C1	REAL300004308972	1	50	0.0	-45.78	380.05	9.74	-36.04
CC(C)C1=CC=CC(OCC(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)=C1	REAL300004308973	1	56	0.0	-51.52	433.29	11.32	-40.20
CC(OC1=CC=CC(F)=C1)C(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004308974	1	50	0.0	-50.09	393.39	9.83	-40.26
CC(NC(=O)C1CCCC1)C(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004308975	1	56	0.0	-46.82	422.57	7.44	-39.38
NC(=O)NCC1=CC=C(C(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C=C1	REAL300004308976	1	52	0.0	-49.82	409.93	5.15	-44.67
O=C([O-])C1=CC=C(N2CCCN(C(=O)CCC3=CC=CS3)CC2)[NH+]=C1	REAL300004308977	1	46	0.0	-45.42	375.79	9.41	-36.01
CC1=C(C(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)NC2=C1C(=O)CCC2	REAL300004308978	1	53	0.0	-51.04	412.91	8.54	-42.50
CSC1=CC=C(C(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C=C1	REAL300004308979	1	47	0.0	-43.78	374.91	9.94	-33.84
O=C([O-])C1=CC=C(N2CCCN(C(=O)CC3=CC=C4CCCCC4=C3)CC2)[NH+]=C1	REAL300004308980	1	56	0.0	-45.22	426.18	12.17	-33.05
COCC1=CC=C(C(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C=C1	REAL300004308981	1	50	0.0	-45.10	389.88	8.66	-36.44
O=C([O-])C1=CC=C(N2CCCN(C(=O)COCC3=CC=CC=C3)CC2)[NH+]=C1	REAL300004308982	1	50	0.0	-48.42	397.95	10.08	-38.34
O=C([O-])C1=CC=C(N2CCCN(C(=O)C3=CC4=CC(F)=CC=C4S3)CC2)[NH+]=C1	REAL300004308983	1	46	0.0	-48.86	375.89	9.62	-39.24
O=C([O-])C1=CC=C(N2CCCN(C(=O)C3=CSC(C4CC4)=N3)CC2)[NH+]=C1	REAL300004308984	1	46	0.0	-42.80	373.39	8.88	-33.92
O=C([O-])C1=CC=C(N2CCCN(C(=O)C3=CC=C(C4=CC=CC=C4)N3)CC2)[NH+]=C1	REAL300004308985	1	51	0.0	-47.98	401.22	10.38	-37.60
COCCCCC(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004308986	1	49	0.0	-46.78	380.82	7.15	-39.63
O=C([O-])C1=CC=C(N2CCCN(C(=O)C3COC4=CC=CC=C43)CC2)[NH+]=C1	REAL300004308987	1	48	0.0	-50.84	373.89	8.34	-42.50
O=C([O-])C1=CC=C(N2CCCN(C(=O)C3=COC4=CC=CC=C34)CC2)[NH+]=C1	REAL300004308988	1	46	0.0	-51.47	359.56	8.75	-42.72
CCC1=CC=C(CCC(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C=C1	REAL300004308989	1	55	0.0	-45.67	428.45	11.76	-33.91
CC(C)(C)C(=O)NCC(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004308990	1	52	0.0	-46.68	401.55	6.20	-40.48
CCCCC1=CC=C(CC(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C=C1	REAL300004308991	1	58	0.0	-47.46	450.05	12.51	-34.95
O=C([O-])C1=CC=C(N2CCCN(C(=O)C3=CC4=CC=CC=C4C(=O)N3)CC2)[NH+]=C1	REAL300004308992	1	49	0.0	-51.18	396.09	7.69	-43.49
CS(=O)C1=CC=C(C(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C=C1	REAL300004308993	1	48	0.0	-50.94	387.01	7.53	-43.41
CC1=C(C(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)OC2=CC=C(F)C=C12	REAL300004308994	1	49	0.0	-44.83	391.88	9.96	-34.87
CC1=C(C(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)OC2=C(F)C=CC=C12	REAL300004308995	1	49	0.0	-43.73	391.85	9.95	-33.78
O=C([O-])C1=CC=C(N2CCCN(C(=O)CCC3=CSC=C3)CC2)[NH+]=C1	REAL300004308996	1	46	0.0	-42.78	374.86	9.41	-33.37
O=C([O-])C1=CC=C(N2CCCN(C(=O)C3CCOCC3)CC2)[NH+]=C1	REAL300004308997	1	47	0.0	-48.50	354.46	6.48	-42.02
O=C([O-])C1=CC=C(N2CCCN(C(=O)C3C4CC5CC(C4)CC3C5)CC2)[NH+]=C1	REAL300004308998	1	57	0.0	-45.18	396.28	10.42	-34.76
O=C([O-])C1=CC=C(N2CCCN(C(=O)C3=CC=C4NC(=O)COC4=C3)CC2)[NH+]=C1	REAL300004308999	1	49	0.0	-49.29	389.53	5.70	-43.59
CC1=CC(OCC(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)=NO1	REAL300004309000	1	46	0.0	-49.88	372.91	6.37	-43.51
CC1=CC(C(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)=C(C)O1	REAL300004309001	1	46	0.0	-46.11	360.28	8.26	-37.85
CCCCOC1=CC=C(C(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C=C1	REAL300004309002	1	56	0.0	-43.66	429.11	10.76	-32.90
CCCC(C)C(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004309003	1	48	0.0	-45.80	360.87	8.34	-37.46
CC1=CC=C(C)C(OCC(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)=C1	REAL300004309004	1	53	0.0	-50.19	416.08	10.66	-39.53
CC1=CC=C(OCC(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C=C1C	REAL300004309005	1	53	0.0	-50.89	413.01	10.50	-40.39
O=C([O-])C1=CC=C(N2CCCN(C(=O)COC3=CC=CC=C3F)CC2)[NH+]=C1	REAL300004309006	1	47	0.0	-55.94	379.31	9.48	-46.46
CCC1=CC=C(OCC(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C=C1	REAL300004309007	1	53	0.0	-51.27	415.97	10.86	-40.41
CC1=CC(C(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)=C(C)N1C1CC1	REAL300004309008	1	54	0.0	-44.55	413.99	10.45	-34.10
CC1=C(C(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C=CO1	REAL300004309009	1	43	0.0	-45.82	333.22	7.00	-38.82
O=C([O-])C1=CC=C(N2CCCN(C(=O)CC3C=CCC3)CC2)[NH+]=C1	REAL300004309010	1	47	0.0	-45.81	359.95	9.06	-36.75
CC(NC(=O)C1=COC=C1)C(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004309011	1	50	0.0	-49.81	399.59	5.69	-44.12
CC(=O)NC1=CC(C(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)=CC=C1C	REAL300004309012	1	53	0.0	-45.30	410.88	8.21	-37.09
CN(CC(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1)S(C)(=O)=O	REAL300004309013	1	47	0.0	-49.63	380.04	3.85	-45.78
O=C([O-])C1=CC=C(N2CCCN(C(=O)CCCNC(=O)C3CC3)CC2)[NH+]=C1	REAL300004309014	1	53	0.0	-47.91	416.58	7.38	-40.53
CCSCC1=CC=C(C(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C=C1	REAL300004309015	1	53	0.0	-44.81	422.40	11.70	-33.11
CC(C)(C)CC(=O)NCC(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004309016	1	55	0.0	-46.00	416.31	6.84	-39.16
O=C([O-])C1=CC=C(N2CCCN(C(=O)CN3C=CC4=CC=CC=C43)CC2)[NH+]=C1	REAL300004309017	1	50	0.0	-53.51	391.68	11.34	-42.17
COCCOC1=CC=CC=C1C(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004309018	1	54	0.0	-51.58	416.68	8.76	-42.82
COCCOC1=CC=CC(C(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)=C1	REAL300004309019	1	54	0.0	-52.74	417.16	7.79	-44.95
CCCC(=O)N1CCCC1C(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004309020	1	56	0.0	-46.59	427.84	9.00	-37.59
O=C([O-])C1=CC=C(N2CCCN(C(=O)C=C(C3CC3)C3CC3)CC2)[NH+]=C1	REAL300004309021	1	51	0.0	-43.73	387.20	10.61	-33.12
CC(CC(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1)C1=CC=C(F)C=C1	REAL300004309022	1	52	0.0	-44.14	404.72	10.97	-33.17
CC(=CC(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1)C1=CC=C(F)C=C1	REAL300004309023	1	50	0.0	-44.44	400.85	10.75	-33.69
CC(C)C1=C(C(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)SC=C1	REAL300004309024	1	49	0.0	-44.74	395.20	9.50	-35.24
CC(OCC1=CC=CC=C1)C(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004309025	1	53	0.0	-45.95	415.82	10.61	-35.34
O=C([O-])C1=CC=C(N2CCCN(C(=O)COCCC3=CC=CC=C3)CC2)[NH+]=C1	REAL300004309026	1	53	0.0	-49.10	421.65	10.56	-38.54
COC1=CC=CC=C1C1(C(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)CC1	REAL300004309027	1	54	0.0	-45.84	416.50	9.64	-36.20
CC1=CC=CC=C1C1(C(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)CC1	REAL300004309028	1	53	0.0	-43.76	402.81	10.66	-33.10
COCC1=CC=CC(C(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)=C1	REAL300004309029	1	50	0.0	-48.22	393.91	8.17	-40.05
CN1C=C(C(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C2=CC=CC=C21	REAL300004309030	1	50	0.0	-51.39	394.35	10.17	-41.22
CC1=CC(C(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)=C(C)S1	REAL300004309031	1	46	0.0	-45.71	362.30	8.82	-36.89
CCC1=CC=C(C(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)S1	REAL300004309032	1	46	0.0	-47.11	367.49	8.64	-38.47
COC1=CC=C(C)C=C1CC(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004309033	1	53	0.0	-47.83	413.87	9.53	-38.30
CC1=CC=C(CC(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C=C1	REAL300004309034	1	49	0.0	-47.97	385.57	10.19	-37.78
CCC1=C(C(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)SN=N1	REAL300004309035	1	44	0.0	-49.44	354.12	6.03	-43.41
COC1=CC=C(C)C=C1C=CC(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004309036	1	54	0.0	-48.36	424.41	9.94	-38.42
O=C([O-])C1=CC=C(N2CCCN(C(=O)C3=CC4=C(CCCCC4)S3)CC2)[NH+]=C1	REAL300004309037	1	53	0.0	-47.45	403.56	10.42	-37.03
O=C([O-])C1=CC=C(N2CCCN(C(=O)CCC3=CNC4=CC=CC=C34)CC2)[NH+]=C1	REAL300004309038	1	53	0.0	-48.01	417.47	10.37	-37.64
CC1CCC2=C(C1)SC=C2C(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004309039	1	53	0.0	-44.05	417.46	10.66	-33.39
O=C([O-])C1=CC=C(N2CCCN(C(=O)C3=CC=CC=C3OCC3CC3)CC2)[NH+]=C1	REAL300004309040	1	54	0.0	-47.95	421.86	10.98	-36.97
CCC1=C(C(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)SC=C1	REAL300004309041	1	46	0.0	-46.12	360.98	8.59	-37.53
CCN1C(C(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)=CC2=CC=CC=C21	REAL300004309042	1	53	0.0	-46.49	408.56	10.86	-35.63
CCOCCOC(C)C(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004309043	1	53	0.0	-46.41	411.00	7.76	-38.65
O=C([O-])C1=CC=C(N2CCCN(C(=O)CC3=C4C=CC=CC4=NN3)CC2)[NH+]=C1	REAL300004309044	1	49	0.0	-56.49	391.05	8.07	-48.42
CC1=CC=C(CCC(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)O1	REAL300004309045	1	49	0.0	-44.13	387.55	9.40	-34.73
CCCCSC(C)C(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004309046	1	52	0.0	-45.02	405.67	10.04	-34.98
CC1=CC=C(CC(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)S1	REAL300004309047	1	46	0.0	-47.90	376.26	9.42	-38.48
CC(CCC1=CC=CC(F)=C1)C(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004309048	1	55	0.0	-44.76	425.47	11.59	-33.17
CC1=CC2=C(C=C1C)OC(C(=O)N1CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC1)C2	REAL300004309049	1	54	0.0	-47.49	414.98	10.98	-36.51
C=CCOCCCC(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004309050	1	50	0.0	-49.11	394.08	7.91	-41.20
CC1CCC(CCC(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)O1	REAL300004309051	1	53	0.0	-45.32	397.76	8.84	-36.48
CCC(CC)(C(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1)C1=CC=CC=C1	REAL300004309052	1	58	0.0	-45.86	417.18	10.58	-35.28
CCC1=CC=C(C(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C=C1[N+](=O)[O-]	REAL300004309053	1	51	0.0	-55.40	401.90	10.15	-45.25
O=C([O-])C1=CC=C(N2CCCN(C(=O)CCCC3CCCC3)CC2)[NH+]=C1	REAL300004309054	1	55	0.0	-43.21	410.67	10.84	-32.37
CC(CCOC1=CC=CC=C1)C(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004309055	1	56	0.0	-50.08	429.25	10.19	-39.89
CC1=C(C)C=C2OC(C(=O)N3CCCN(C4=CC=C(C(=O)[O-])C=[NH+]4)CC3)=CC2=C1	REAL300004309056	1	52	0.0	-44.66	405.75	10.42	-34.24
CCOC1=C(F)C=CC=C1C(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004309057	1	50	0.0	-52.65	393.19	9.73	-42.92
CC(C)C1=CC(C(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)=NN1C	REAL300004309058	1	52	0.0	-45.60	402.04	8.60	-37.00
CC(C)CC(C)OCCC(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004309059	1	58	0.0	-45.08	439.40	9.46	-35.62
O=C([O-])C1=CC=C(N2CCCN(C(=O)C3=C(C4=CC=CC=C4)OC=N3)CC2)[NH+]=C1	REAL300004309060	1	49	0.0	-48.23	394.11	6.95	-41.28
O=C([O-])C1=CC=C(N2CCCN(C(=O)C3(C4=CC=CC(Cl)=C4)CC3)CC2)[NH+]=C1	REAL300004309061	1	50	0.0	-44.10	405.81	10.87	-33.23
C=CCSCC(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004309062	1	44	0.0	-47.98	363.01	8.32	-39.66
CC1=NN(C(C)(C)C)C(C)=C1C(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004309063	1	58	0.0	-46.33	441.18	9.03	-37.30
CC1=NOC(C)=C1C(C)C(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004309064	1	51	0.0	-47.83	387.00	8.64	-39.19
CC(C)(C)C1=NC(C(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)=CS1	REAL300004309065	1	51	0.0	-42.45	404.00	9.07	-33.38
O=C([O-])C1=CC=C(N2CCCN(C(=O)C3=CC=CC(N4C=CC=N4)=C3)CC2)[NH+]=C1	REAL300004309066	1	50	0.0	-46.55	397.18	9.65	-36.90
CC1(C(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)CCCC2=CC=CC=C21	REAL300004309067	1	56	0.0	-43.80	405.27	10.95	-32.85
CC1=C(C(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)OC=C1	REAL300004309068	1	43	0.0	-44.56	339.51	7.45	-37.11
O=C([O-])C1=CC=C(N2CCCN(C(=O)C3=C(C4=CC=CC=C4)C=CO3)CC2)[NH+]=C1	REAL300004309069	1	50	0.0	-46.41	394.47	10.56	-35.85
CC1=C(C)C(C(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)=C(C)O1	REAL300004309070	1	49	0.0	-45.04	388.15	8.73	-36.31
CC1CC1C1=CC=C(C=CC(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)O1	REAL300004309071	1	54	0.0	-47.34	427.36	11.05	-36.29
O=C([O-])C1=CC=C(N2CCCN(C(=O)C3CC4CCC3C4)CC2)[NH+]=C1	REAL300004309072	1	50	0.0	-45.21	367.03	9.01	-36.20
CC1=C2C(CC(=O)N3CCCN(C4=CC=C(C(=O)[O-])C=[NH+]4)CC3)=CNC2=CC=C1	REAL300004309073	1	53	0.0	-48.48	410.64	10.18	-38.30
COC(C)(C(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1)C1=CC=CC=C1	REAL300004309074	1	53	0.0	-44.71	395.53	8.64	-36.07
CN(C)C(=O)CCCC(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004309075	1	52	0.0	-57.86	403.68	7.59	-50.27
CCNC(=O)CCCC(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004309076	1	52	0.0	-57.20	406.75	6.47	-50.73
CCNC(=O)CCC(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004309077	1	49	0.0	-46.43	385.25	5.69	-40.74
CCCNC(=O)CCC(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004309078	1	52	0.0	-46.33	406.75	6.45	-39.88
CCCNC(=O)CCCC(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004309079	1	55	0.0	-57.08	428.24	7.24	-49.84
CC(C)NC(=O)CCCC(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004309080	1	55	0.0	-57.07	427.37	7.27	-49.80
COC1=CC=CC=C1C(C)CC(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004309081	1	56	0.0	-47.34	426.90	10.13	-37.21
CC1=CC=C(C(C)C(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C=C1	REAL300004309082	1	52	0.0	-46.81	398.87	10.35	-36.46
CC(C)(C(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1)C1=CC=C(F)C=C1	REAL300004309083	1	52	0.0	-41.53	389.40	10.36	-31.17
O=C([O-])C1=CC=C(N2CCCN(C(=O)CN3CC4=CC=CC=C4C3=O)CC2)[NH+]=C1	REAL300004309084	1	51	0.0	-54.61	407.30	9.42	-45.19
CC1=CC=C(C(C)(C)C(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C=C1	REAL300004309085	1	55	0.0	-40.31	404.40	10.97	-29.34
CCC(CC(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1)C(C)C	REAL300004309086	1	54	0.0	-43.96	389.00	9.34	-34.62
O=C([O-])C1=CC=C(N2CCCN(C(=O)C3(C(=O)NC4CC4)CCC3)CC2)[NH+]=C1	REAL300004309087	1	54	0.0	-39.87	413.84	6.91	-32.96
O=C([O-])C1=CC=C(N2CCCN(C(=O)CC3OCCC4=CC=CC=C43)CC2)[NH+]=C1	REAL300004309088	1	54	0.0	-48.80	412.67	10.45	-38.35
O=C([O-])C1=CC=C(N2CCCN(C(=O)CSC3=CC=C(F)C=C3)CC2)[NH+]=C1	REAL300004309089	1	47	0.0	-50.45	389.08	10.08	-40.37
O=C([O-])C1=CC=C(N2CCCN(C(=O)C3=CSC4=C3CCCC4)CC2)[NH+]=C1	REAL300004309090	1	50	0.0	-44.85	393.29	10.14	-34.71
O=C([O-])C1=CC=C(N2CCCN(C(=O)CCCC3=CC=CS3)CC2)[NH+]=C1	REAL300004309091	1	49	0.0	-48.38	397.28	10.19	-38.19
CCC1=C(C)C=C(C(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)S1	REAL300004309092	1	49	0.0	-47.47	384.28	9.31	-38.16
CC1=CC=C(SCC(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C=C1	REAL300004309093	1	50	0.0	-49.67	404.09	10.69	-38.98
CCC1=CC=C(C(C)C(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C=C1	REAL300004309094	1	55	0.0	-46.62	420.36	11.11	-35.51
CC(C)C1=NC(C(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)=CS1	REAL300004309095	1	48	0.0	-42.38	386.21	8.56	-33.82
COC1=CC=CC=C1C1CC1C(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004309096	1	54	0.0	-47.17	409.53	9.80	-37.37
CCN(CC)C(=O)CCCC(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004309097	1	58	0.0	-57.34	444.80	9.51	-47.83
O=C([O-])C1=CC=C(N2CCCN(C(=O)C3CCOC4=CC=CC=C43)CC2)[NH+]=C1	REAL300004309098	1	51	0.0	-46.97	376.27	9.49	-37.48
COCC(C)C(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004309099	1	46	0.0	-40.84	356.71	6.31	-34.53
CC(CC(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1)C1=CC=CC=C1F	REAL300004309100	1	52	0.0	-48.16	404.04	10.78	-37.38
CN1C=CC2=C(C(=O)N3CCCN(C4=CC=C(C(=O)[O-])C=[NH+]4)CC3)C=CC=C21	REAL300004309101	1	50	0.0	-48.38	394.04	10.24	-38.14
COC1=CC=CC=C1C(C)=CC(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004309102	1	54	0.0	-44.84	423.31	10.03	-34.81
CC(C)(C)CCCC(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004309103	1	54	0.0	-45.49	402.38	9.77	-35.72
CC(C)OC1=CC=CC=C1C(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004309104	1	53	0.0	-49.56	402.52	10.19	-39.37
CNC(=O)C1(C(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)CCC1	REAL300004309105	1	50	0.0	-38.76	374.19	5.71	-33.05
O=C([O-])C1=CC=C(N2CCCN(C(=O)C3=C(OC(F)F)C=CS3)CC2)[NH+]=C1	REAL300004309106	1	44	0.0	-51.66	362.40	7.34	-44.32
CC(=O)C1=CSC(C(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)=C1	REAL300004309107	1	45	0.0	-58.37	366.71	7.65	-50.72
COC1=C(C(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)SC=C1	REAL300004309108	1	44	0.0	-50.50	352.63	7.08	-43.42
CSCC(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004309109	1	40	0.0	-48.83	327.21	6.99	-41.84
O=C([O-])C1=CC=C(N2CCCN(C(=O)CC3=CC=CC(Cl)=C3)CC2)[NH+]=C1	REAL300004309110	1	46	0.0	-46.24	380.22	10.19	-36.05
O=C([O-])C1=CC=C(N2CCCN(C(=O)CCCC3=CC=CC=C3)CC2)[NH+]=C1	REAL300004309111	1	52	0.0	-45.72	406.38	11.25	-34.47
CCCCOCC(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004309112	1	49	0.0	-48.72	383.25	8.32	-40.40
CC1=CC=C(C(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C=C1Cl	REAL300004309113	1	46	0.0	-49.25	367.61	9.40	-39.85
COC1=CC=C(CCCC(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C=C1	REAL300004309114	1	56	0.0	-50.51	430.92	10.80	-39.71
CC1=CC=C(C)C(CC(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)=C1	REAL300004309115	1	52	0.0	-48.05	402.32	10.67	-37.38
CN1N=C(C(C)(C)C)C=C1C(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004309116	1	55	0.0	-47.45	417.98	8.67	-38.78
CC(C)C1=NNC(C(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)=C1	REAL300004309117	1	49	0.0	-47.37	377.40	7.22	-40.15
O=C([O-])C1=CC=C(N2CCCN(C(=O)C3=C4C=CNC4=CC=C3)CC2)[NH+]=C1	REAL300004309118	1	47	0.0	-47.60	374.71	8.46	-39.14
O=C([O-])C1=CC=C(N2CCCN(C(=O)C3=CC(C4CC4)=NN3)CC2)[NH+]=C1	REAL300004309119	1	47	0.0	-47.73	369.78	7.44	-40.29
CC1=CC(F)=CC(C(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)=C1	REAL300004309120	1	46	0.0	-41.84	362.30	9.24	-32.60
CCN1N=C(C)C=C1C(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004309121	1	49	0.0	-47.41	379.38	7.62	-39.79
O=C([O-])C1=CC=C(N2CCCN(C(=O)C3=NOC4=C3CCCC4)CC2)[NH+]=C1	REAL300004309122	1	49	0.0	-43.77	374.41	9.27	-34.50
O=C([O-])C1=CC=C(N2CCCN(C(=O)C3=CSC=N3)CC2)[NH+]=C1	REAL300004309123	1	39	0.0	-44.20	320.42	6.83	-37.37
CC1=CC=CC=C1CCC(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004309124	1	52	0.0	-45.67	400.90	10.78	-34.89
O=C([O-])C1=CC=C(N2CCCN(C(=O)C3=CC=CC(F)=C3Cl)CC2)[NH+]=C1	REAL300004309125	1	43	0.0	-51.84	352.41	8.72	-43.12
O=C([O-])C1=CC=C(N2CCCN(C(=O)CC3=CNC4=CC=C(F)C=C34)CC2)[NH+]=C1	REAL300004309126	1	50	0.0	-49.15	401.94	9.80	-39.35
O=C([O-])C1=CC=C(N2CCCN(C(=O)C3=CC=CC=C3N3C=CC=N3)CC2)[NH+]=C1	REAL300004309127	1	50	0.0	-47.10	396.94	9.99	-37.11
O=C([O-])C1=CC=C(N2CCCN(C(=O)C3CCOC3)CC2)[NH+]=C1	REAL300004309128	1	44	0.0	-46.86	330.99	6.10	-40.76
CC1=CC=C(F)C(C(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)=C1	REAL300004309129	1	46	0.0	-51.21	358.76	8.99	-42.22
CC(=O)C1=CC=C(C(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C=C1	REAL300004309130	1	48	0.0	-46.62	377.58	9.42	-37.20
CCOC1=CC=CC(C(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)=C1	REAL300004309131	1	50	0.0	-48.47	390.17	8.67	-39.80
O=C([O-])C1=CC=C(N2CCCN(C(=O)CC3=CNC4=CC(F)=CC=C34)CC2)[NH+]=C1	REAL300004309132	1	50	0.0	-52.02	396.84	10.04	-41.98
O=C([O-])C1=CC=C(N2CCCN(C(=O)COC3CCCC3)CC2)[NH+]=C1	REAL300004309133	1	50	0.0	-48.72	384.93	8.80	-39.92
CCCCC1CCC(C(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)CC1	REAL300004309134	1	61	0.0	-40.75	447.66	11.89	-28.86
O=C([O-])C1=CC=C(N2CCCN(C(=O)CSC3=CC=CC=C3)CC2)[NH+]=C1	REAL300004309135	1	47	0.0	-48.91	384.21	9.87	-39.04
CC1=CC=C(C(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C=C1[N+](=O)[O-]	REAL300004309136	1	48	0.0	-46.55	381.47	9.63	-36.92
COC1=CC=C(CCC(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C=C1	REAL300004309137	1	53	0.0	-44.59	414.39	9.77	-34.82
CC1=CC=CC(OC(C)C(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)=C1	REAL300004309138	1	53	0.0	-46.18	410.13	10.67	-35.51
CC1=CC=C2C(CC(=O)N3CCCN(C4=CC=C(C(=O)[O-])C=[NH+]4)CC3)=COC2=C1	REAL300004309139	1	52	0.0	-49.46	412.73	10.71	-38.75
CC1=CC=CC(C)=C1OCC(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004309140	1	53	0.0	-46.17	414.16	11.04	-35.13
O=C([O-])C1=CC=C(N2CCCN(C(=O)CCNC(=O)C3=CC=CO3)CC2)[NH+]=C1	REAL300004309141	1	50	0.0	-52.96	404.19	6.14	-46.82
COC1=CC=C2C=C(C(=O)N3CCCN(C4=CC=C(C(=O)[O-])C=[NH+]4)CC3)NC2=C1	REAL300004309142	1	51	0.0	-48.03	396.40	8.40	-39.63
O=C([O-])C1=CC=C(N2CCCN(C(=O)C3=CNC=C3C3=CC=CC=C3)CC2)[NH+]=C1	REAL300004309143	1	51	0.0	-49.24	403.32	9.91	-39.33
CC1=CC=C(C2=NNC(C(=O)N3CCCN(C4=CC=C(C(=O)[O-])C=[NH+]4)CC3)=C2)O1	REAL300004309144	1	50	0.0	-51.46	398.30	7.99	-43.47
CC1=CC(C)=NN1C(C)CC(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004309145	1	55	0.0	-42.96	424.07	9.36	-33.60
CC1=CC(C2(C(=O)N3CCCN(C4=CC=C(C(=O)[O-])C=[NH+]4)CC3)CC2)=CC(C)=C1	REAL300004309146	1	56	0.0	-43.16	429.19	11.57	-31.59
CC1=CC(C(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)=NN1C(C)(C)C	REAL300004309147	1	55	0.0	-45.34	413.03	9.19	-36.15
CCOC1CC1C(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004309148	1	47	0.0	-44.54	371.47	7.03	-37.51
O=C([O-])C1=CC=C(N2CCCN(C(=O)C3=C(Cl)N=CS3)CC2)[NH+]=C1	REAL300004309149	1	39	0.0	-52.42	333.29	5.68	-46.74
CCC1=C(C(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C=NN1C(C)(C)C	REAL300004309150	1	58	0.0	-45.06	431.26	8.92	-36.14
CCC1=NC=NC=C1C(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004309151	1	47	0.0	-46.11	370.64	7.66	-38.45
CC1=NN(CC(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C(C)=C1Cl	REAL300004309152	1	49	0.0	-50.13	403.19	8.58	-41.55
CC1=NC=CC(C(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)=N1	REAL300004309153	1	44	0.0	-43.98	348.82	7.59	-36.39
CC1=NN2C=CC=NC2=C1C(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004309154	1	48	0.0	-50.61	389.66	8.00	-42.61
CCCSCC(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004309155	1	46	0.0	-47.66	371.70	8.56	-39.10
CCCS(=O)(=O)CC(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004309156	1	48	0.0	-63.24	388.64	5.25	-57.99
O=C([O-])C1=CC=C(N2CCCN(C(=O)C3=CC=C(OCC4CC4)C=C3)CC2)[NH+]=C1	REAL300004309157	1	54	0.0	-43.89	417.79	10.76	-33.13
O=C([O-])C1=CC=C(N2CCCN(C(=O)CNC3=CC=CC=C3[N+](=O)[O-])CC2)[NH+]=C1	REAL300004309158	1	50	0.0	-56.94	403.89	8.51	-48.43
O=C([O-])C1=CC=C(N2CCCN(C(=O)CCOCC3=CC=CC=C3)CC2)[NH+]=C1	REAL300004309159	1	53	0.0	-46.55	419.58	9.61	-36.94
O=C([O-])C1=CC=C(N2CCCN(C(=O)C3=CC=CC([N+](=O)[O-])=C3)CC2)[NH+]=C1	REAL300004309160	1	45	0.0	-56.06	365.82	9.10	-46.96
CC(C)(C)C(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004309161	1	45	0.0	-43.44	327.89	7.60	-35.84
O=C([O-])C1=CC=C(N2CCCN(C(=O)CC3=CC=CC4=CC=CC=C43)CC2)[NH+]=C1	REAL300004309162	1	52	0.0	-47.10	406.16	11.82	-35.28
O=C([O-])C1=CC=C(N2CCCN(C(=O)CNC(=O)C3=CC=CC=C3)CC2)[NH+]=C1	REAL300004309163	1	50	0.0	-48.20	398.51	7.26	-40.94
CC1=CC=C(C)C(SCC(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)=C1	REAL300004309164	1	53	0.0	-48.45	424.10	11.11	-37.34
O=C([O-])C1=CC=C(N2CCCN(C(=O)C3=CC=C(Cl)C=C3)CC2)[NH+]=C1	REAL300004309165	1	43	0.0	-43.81	351.55	9.46	-34.35
O=C([O-])C1=CC=C(N2CCCN(C(=O)CC3=CC=CS3)CC2)[NH+]=C1	REAL300004309166	1	43	0.0	-44.73	353.71	8.79	-35.94
CC(C)(C)C1=CC=C(C(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C=C1	REAL300004309167	1	55	0.0	-43.34	410.02	10.81	-32.53
CCCCCCCC(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004309168	1	54	0.0	-45.92	411.64	10.42	-35.50
O=C([O-])C1=CC=C(N2CCCN(C(=O)C3=CC=C([N+](=O)[O-])C=C3)CC2)[NH+]=C1	REAL300004309169	1	45	0.0	-48.23	362.08	9.15	-39.08
CC1=C(C(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)SC=C1	REAL300004309170	1	43	0.0	-45.95	341.39	7.92	-38.03
CC1=CC=C(C(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)S1	REAL300004309171	1	43	0.0	-47.76	344.51	7.95	-39.81
O=C([O-])C1=CC=C(N2CCCN(C(=O)C3=CC=C(C(F)(F)F)C=C3)CC2)[NH+]=C1	REAL300004309172	1	46	0.0	-44.74	373.51	9.93	-34.81
O=C([O-])C1=CC=C(N2CCCN(C(=O)C3=CC=CC(Cl)=C3)CC2)[NH+]=C1	REAL300004309173	1	43	0.0	-47.70	355.57	8.95	-38.75
O=C([O-])C1=CC=C(N2CCCN(C(=O)C3=CC=CC(C(F)(F)F)=C3)CC2)[NH+]=C1	REAL300004309174	1	46	0.0	-49.36	377.87	9.45	-39.91
O=C([O-])C1=CC=C(N2CCCN(C(=O)C=CC3=CC=CO3)CC2)[NH+]=C1	REAL300004309175	1	44	0.0	-42.55	356.95	8.42	-34.13
O=C([O-])C1=CC=C(N2CCCN(C(=O)C=CC3=CC=C([N+](=O)[O-])C=C3)CC2)[NH+]=C1	REAL300004309176	1	49	0.0	-50.45	402.52	10.90	-39.55
O=C([O-])C1=CC=C(N2CCCN(C(=O)C3=CC4=CC=CC=C4C=C3)CC2)[NH+]=C1	REAL300004309177	1	49	0.0	-47.89	375.03	10.98	-36.91
CN1C=CC=C1C(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004309178	1	44	0.0	-45.63	340.81	7.89	-37.74
O=C([O-])C1=CC=C(N2CCCN(C(=O)CC3=CC=C4CCCC4=C3)CC2)[NH+]=C1	REAL300004309179	1	53	0.0	-47.73	411.20	11.29	-36.44
O=C([O-])C1=CC=C(N2CCCN(C(=O)C3CC4=CC=CC=C4O3)CC2)[NH+]=C1	REAL300004309180	1	48	0.0	-49.15	374.30	9.70	-39.45
CC1CC1C1=CC=C(CCC(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)O1	REAL300004309181	1	56	0.0	-46.09	438.40	11.51	-34.58
COCCC(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004309182	1	43	0.0	-45.71	337.82	5.60	-40.11
NC(=O)C1(C(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)CC1	REAL300004309183	1	44	0.0	-43.61	350.44	3.60	-40.01
CN1C=C(C(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C(C(F)(F)F)=N1	REAL300004309184	1	46	0.0	-53.94	380.09	7.22	-46.72
O=C([O-])C1=CC=C(N2CCCN(C(=O)C3=CC4=CC(Cl)=CC=C4N3)CC2)[NH+]=C1	REAL300004309185	1	47	0.0	-48.71	386.38	9.49	-39.22
O=C([O-])C1=CC=C(N2CCCN(C(=O)C3=C4NN=CC4=CC=C3)CC2)[NH+]=C1	REAL300004309186	1	46	0.0	-49.72	366.21	7.15	-42.57
O=C([O-])C1=CC=C(N2CCCN(C(=O)C3=CC=CC4=CNN=C43)CC2)[NH+]=C1	REAL300004309186	1	46	0.0	-57.23	360.60	6.92	-50.31
CC1=CC=C2NC(C(=O)N3CCCN(C4=CC=C(C(=O)[O-])C=[NH+]4)CC3)=CC2=C1	REAL300004309187	1	50	0.0	-47.92	391.04	9.64	-38.28
CC1=NNC(=O)C(C(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)=C1C	REAL300004309188	1	48	0.0	-51.20	372.13	5.43	-45.77
CC1=NC2=C(C(=O)N3CCCN(C4=CC=C(C(=O)[O-])C=[NH+]4)CC3)C=NN2C(C)=C1	REAL300004309189	1	51	0.0	-55.35	399.34	8.17	-47.18
O=C([O-])C1=CC=C(N2CCCN(C(=O)C(F)(F)C3=CC=CC=C3)CC2)[NH+]=C1	REAL300004309190	1	46	0.0	-43.93	368.97	9.23	-34.70
O=C([O-])C1=CC=C(N2CCCN(C(=O)CC3=CC=CC([N+](=O)[O-])=C3)CC2)[NH+]=C1	REAL300004309191	1	48	0.0	-53.43	393.90	10.05	-43.38
CN1C(C(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)=CC2=CC=CC=C21	REAL300004309192	1	50	0.0	-46.63	389.50	9.84	-36.79
COC1=CC(Cl)=CC=C1C(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004309193	1	47	0.0	-47.83	385.05	8.99	-38.84
COC(C(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1)C1=CC=CC=C1	REAL300004309194	1	50	0.0	-50.57	389.62	9.24	-41.33
C=CCCC(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004309195	1	43	0.0	-45.83	338.46	7.86	-37.97
O=C([O-])C1=CC=C(N2CCCN(C(=O)CC3=CC(F)=CC=C3F)CC2)[NH+]=C1	REAL300004309196	1	46	0.0	-46.01	375.35	9.77	-36.24
CC1CCCC(C(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C1	REAL300004309197	1	52	0.0	-40.38	376.51	9.47	-30.91
CC(CC1=CC=CC=C1)C(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004309198	1	52	0.0	-45.69	396.24	10.48	-35.21
CN1C=C(CC(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C2=CC=CC=C21	REAL300004309199	1	53	0.0	-50.77	418.50	11.29	-39.48
O=C([O-])C1=CC=C(N2CCCN(C(=O)C3CC=CC3)CC2)[NH+]=C1	REAL300004309200	1	44	0.0	-46.06	338.48	8.20	-37.86
O=C([O-])C1=CC=C(N2CCCN(C(=O)CCCOCC3=CC=CC=C3)CC2)[NH+]=C1	REAL300004309201	1	56	0.0	-50.44	441.08	10.38	-40.06
CC1=C(CC(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C2=CC=CC=C2N1	REAL300004309202	1	53	0.0	-48.35	414.78	10.22	-38.13
CC1=CC(C(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)=CC=C1F	REAL300004309203	1	46	0.0	-47.31	360.38	8.88	-38.43
CCC(C)(C)C(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004309204	1	48	0.0	-46.30	348.86	7.69	-38.61
CC1=CC=CC(CC(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)=C1	REAL300004309205	1	49	0.0	-45.30	384.89	10.34	-34.96
COC1=CC=C(C(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C(C)=C1	REAL300004309206	1	50	0.0	-45.84	388.34	8.31	-37.53
CC1=NNC(C(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)=C1	REAL300004309207	1	43	0.0	-48.04	335.59	6.06	-41.98
CC1=CC(C(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)=NN1	REAL300004309207	1	43	0.0	-45.26	340.56	6.18	-39.08
CC(C)(C(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1)C1=CC=CC=C1	REAL300004309208	1	52	0.0	-43.25	387.23	10.02	-33.23
O=C([O-])C1=CC=C(N2CCCN(C(=O)C3CC=CCC3)CC2)[NH+]=C1	REAL300004309209	1	47	0.0	-43.09	350.03	9.19	-33.90
O=C([O-])C1=CC=C(N2CCCN(C(=O)CCN3C=CC4=CC=CC=C43)CC2)[NH+]=C1	REAL300004309210	1	53	0.0	-44.39	417.69	11.67	-32.72
O=C([O-])C1=CC=C(N2CCCN(C(=O)C34CC5CC(CC(C5)C3)C4)CC2)[NH+]=C1	REAL300004309211	1	57	0.0	-44.32	391.48	10.65	-33.67
O=C([O-])C1=CC=C(N2CCCN(C(=O)C3=CC=CC=C3)CC2)[NH+]=C1	REAL300004309212	1	43	0.0	-43.93	333.92	8.48	-35.45
CC(C)CC(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004309213	1	45	0.0	-44.43	343.90	7.76	-36.67
O=C([O-])C1=CC=C(N2CCCN(C(=O)CCC3=CC=CC=C3)CC2)[NH+]=C1	REAL300004309214	1	49	0.0	-43.02	384.88	10.47	-32.55
O=C([O-])C1=CC=C(N2CCCN(C(=O)COC3=CC=CC=C3)CC2)[NH+]=C1	REAL300004309215	1	47	0.0	-50.67	374.60	9.28	-41.39
O=C([O-])C1=CC=C(N2CCCN(C(=O)CCC3CCCO3)CC2)[NH+]=C1	REAL300004309216	1	50	0.0	-45.54	376.42	8.02	-37.52
O=C([O-])C1=CC=C(N2CCCN(C(=O)C3=NN(C4=CC=CC=C4)C=C3)CC2)[NH+]=C1	REAL300004309217	1	50	0.0	-45.55	396.13	10.36	-35.19
O=C([O-])C1=CC=C(N2CCCN(C(=O)C3COCCO3)CC2)[NH+]=C1	REAL300004309218	1	45	0.0	-49.52	345.82	5.67	-43.85
O=C([O-])C1=CC=C(N2CCCN(C(=O)C3=C(N4C=NN=N4)C=CS3)CC2)[NH+]=C1	REAL300004309219	1	45	0.0	-53.79	382.30	7.84	-45.95
O=C([O-])C1=CC=C(N2CCCN(C(=O)C3=C(Cl)C4=CC=CC=C4N3)CC2)[NH+]=C1	REAL300004309220	1	47	0.0	-49.96	381.69	9.63	-40.33
CC1=NOC(CCCC(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)=N1	REAL300004309221	1	50	0.0	-54.00	398.63	6.69	-47.31
CCC1=NOC(CCCC(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)=N1	REAL300004309222	1	53	0.0	-51.51	419.43	7.45	-44.06
CC1=CC(NC(=O)C(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)=NO1	REAL300004309223	1	46	0.0	-41.66	370.26	6.40	-35.26
O=C([O-])C1=CC=C(N2CCCN(C(=O)CSC(F)(F)F)CC2)[NH+]=C1	REAL300004309224	1	40	0.0	-48.18	346.94	7.60	-40.58
O=C([O-])C1=CC=C(N2CCCN(C(=O)CCC3=CC=C(Cl)S3)CC2)[NH+]=C1	REAL300004309225	1	46	0.0	-43.50	392.13	10.17	-33.33
CC1=C(C(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)OC2=C1C(=O)CCC2	REAL300004309226	1	52	0.0	-52.53	403.20	9.28	-43.25
CC1=CNC=C1C(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004309227	1	44	0.0	-50.20	338.08	6.65	-43.55
O=C([O-])C1=CC=C(N2CCCN(C(=O)CC3=CC4=CC=CC=C4C=C3)CC2)[NH+]=C1	REAL300004309228	1	52	0.0	-49.05	411.80	11.63	-37.42
CCOC1=CC=CC=C1C=CC(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004309229	1	54	0.0	-46.55	424.56	10.54	-36.01
CC(C)COC1=CC=CC(C(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)=C1	REAL300004309230	1	56	0.0	-50.09	425.14	10.02	-40.07
CC1=CC=CC(C=CC(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)=C1	REAL300004309231	1	50	0.0	-43.97	395.76	10.91	-33.06
CC(C)CCSCC(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004309232	1	52	0.0	-47.63	410.77	9.85	-37.78
CCCCOC(C)C(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004309233	1	52	0.0	-44.12	398.52	9.11	-35.01
C=CCCOC(C)C(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004309234	1	50	0.0	-44.20	389.83	8.89	-35.31
CC(C)CCOC(C)C(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004309235	1	55	0.0	-44.02	416.09	9.63	-34.39
CC(OCC1CCCCO1)C(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004309236	1	57	0.0	-51.48	430.36	8.48	-43.00
CC(OCC1CCCO1)C(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004309237	1	54	0.0	-51.91	412.12	7.56	-44.35
CC(OCC1CC1)C(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004309238	1	50	0.0	-50.06	385.32	8.87	-41.19
CC1=CC=C(CCCCC(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C=C1	REAL300004309239	1	58	0.0	-46.75	449.96	12.56	-34.19
CC(C)OC1=CC=CC(CC(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)=C1	REAL300004309240	1	56	0.0	-47.19	432.76	10.53	-36.66
CN1C=C(C2CC2C(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C=N1	REAL300004309241	1	50	0.0	-48.18	388.05	8.13	-40.05
COCCOCCC(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004309242	1	50	0.0	-47.02	393.30	5.83	-41.19
CC(CC1=CC=CC(F)=C1)C(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004309243	1	52	0.0	-42.66	406.06	10.82	-31.84
CC(CC1=CC=C(F)C=C1)C(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004309244	1	52	0.0	-41.98	405.71	10.82	-31.16
O=C([O-])C1=CC=C(N2CCCN(C(=O)CCC3=CSC=N3)CC2)[NH+]=C1	REAL300004309245	1	45	0.0	-42.92	369.16	7.49	-35.43
CC1=CC=CC=C1C(C)(C)C(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004309246	1	55	0.0	-38.75	396.61	10.35	-28.40
O=C([O-])C1=CC=C(N2CCCN(C(=O)CCC3=CC=CC(F)=C3F)CC2)[NH+]=C1	REAL300004309247	1	49	0.0	-48.93	397.31	10.41	-38.52
CC1=NN(C)C(C)=C1C(C)C(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004309248	1	55	0.0	-47.51	413.15	8.63	-38.88
O=C([O-])C1=CC=C(N2CCCN(C(=O)COCC3CCCO3)CC2)[NH+]=C1	REAL300004309249	1	51	0.0	-49.52	394.99	7.43	-42.09
CC1=CN(CC(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C2=CC=CC=C12	REAL300004309250	1	53	0.0	-50.42	418.56	11.77	-38.65
CC1=CC=C2C(CC(=O)N3CCCN(C4=CC=C(C(=O)[O-])C=[NH+]4)CC3)=CNC2=C1	REAL300004309251	1	53	0.0	-50.86	411.80	10.63	-40.23
CC1CCCC(CC(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C1	REAL300004309252	1	55	0.0	-44.17	399.33	10.04	-34.13
CC(CC(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1)C1CCCCC1	REAL300004309253	1	58	0.0	-44.38	420.36	10.76	-33.62
O=C([O-])C1=CC=C(N2CCCN(C(=O)C=CC3=CSC=N3)CC2)[NH+]=C1	REAL300004309254	1	43	0.0	-45.21	359.43	7.18	-38.03
C#CCOC1=CC=C(C(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C=C1	REAL300004309255	1	49	0.0	-45.61	391.90	9.72	-35.89
CC(C)(NS(C)(=O)=O)C(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004309256	1	50	0.0	-46.68	377.60	3.20	-43.48
CCC(=CC(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1)C1=CC=C(C)C=C1	REAL300004309257	1	56	0.0	-42.80	431.34	11.96	-30.84
O=C([O-])C1=CC=C(N2CCCN(C(=O)CC=CC3=CC=C(F)C=C3)CC2)[NH+]=C1	REAL300004309258	1	50	0.0	-49.66	395.97	11.29	-38.37
O=C([O-])C1=CC=C(N2CCCN(C(=O)C3CC3C3CCCCC3)CC2)[NH+]=C1	REAL300004309259	1	56	0.0	-44.25	409.98	10.75	-33.50
CC(C)(C)C1=CC(C(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)=NO1	REAL300004309260	1	51	0.0	-42.41	398.19	9.07	-33.34
CCN1N=C(C)C(C(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)=C1Cl	REAL300004309261	1	49	0.0	-45.25	405.79	8.05	-37.20
CC(C(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1)C1=CC=CC(F)=C1	REAL300004309262	1	49	0.0	-45.10	384.40	10.10	-35.00
CC1=NN(C)C(C)=C1CC(C)C(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004309263	1	58	0.0	-44.75	435.77	9.33	-35.42
COC(C)C(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004309264	1	43	0.0	-44.40	334.05	6.59	-37.81
CCCOCC(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004309265	1	46	0.0	-48.70	361.75	7.54	-41.16
CC1=CC([N+](=O)[O-])=CC=C1C(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004309266	1	48	0.0	-49.12	387.08	9.68	-39.44
CCC1=NC(C)=C(C(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)S1	REAL300004309267	1	48	0.0	-49.01	378.11	7.43	-41.58
CCCC(C)CC(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004309268	1	51	0.0	-45.12	382.10	9.30	-35.82
CS(=O)(=O)C1(C(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)CCCC1	REAL300004309269	1	52	0.0	-44.18	388.45	6.15	-38.03
CNC(=O)C1(C(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)CC1	REAL300004309270	1	47	0.0	-42.65	369.23	5.01	-37.64
O=C([O-])C1=CC=C(N2CCCN(C(=O)C3=CC=CC4=CC=CC=C43)CC2)[NH+]=C1	REAL300004309271	1	49	0.0	-46.33	386.80	10.63	-35.70
CC1=CC=C(C(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C=C1C	REAL300004309272	1	49	0.0	-45.75	377.21	9.67	-36.08
CC1=C(C(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C=CC=C1[N+](=O)[O-]	REAL300004309273	1	48	0.0	-52.79	379.66	9.62	-43.17
O=C([O-])C1=CC=C(N2CCCN(C(=O)CC3CC4CCC3C4)CC2)[NH+]=C1	REAL300004309274	1	53	0.0	-45.83	386.57	10.02	-35.81
CCC(C(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1)C1=CC=CC=C1	REAL300004309275	1	52	0.0	-46.16	399.80	10.59	-35.57
CC(C)=CC(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004309276	1	43	0.0	-44.54	331.77	7.90	-36.64
O=C([O-])C1=CC=C(N2CCCN(C(=O)C=CC3=CC=CC([N+](=O)[O-])=C3)CC2)[NH+]=C1	REAL300004309277	1	49	0.0	-54.27	401.46	10.66	-43.61
O=C([O-])C1=CC=C(N2CCCN(C(=O)CCC3CCCCC3)CC2)[NH+]=C1	REAL300004309278	1	55	0.0	-46.01	406.34	10.49	-35.52
COC1=CC=C(CC(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C=C1F	REAL300004309279	1	50	0.0	-50.01	399.21	9.05	-40.96
CC(C)CC1=CC=C(CC(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C=C1	REAL300004309280	1	58	0.0	-47.34	445.31	12.20	-35.14
O=C([O-])C1=CC=C(N2CCCN(C(=O)C3=CC=CN3)CC2)[NH+]=C1	REAL300004309281	1	41	0.0	-49.10	320.40	6.95	-42.15
O=C([O-])C1=CC=C(N2CCCN(C(=O)CC3CCS(=O)(=O)C3)CC2)[NH+]=C1	REAL300004309282	1	49	0.0	-56.43	386.32	5.19	-51.24
O=C([O-])C1=CC=C(N2CCCN(C(=O)C3=CC4=CC=CC=C4OC3)CC2)[NH+]=C1	REAL300004309283	1	49	0.0	-41.85	390.94	9.35	-32.50
CN1C=C(C(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C=N1	REAL300004309284	1	43	0.0	-47.46	336.96	5.86	-41.60
O=C([O-])C1=CC=C(N2CCCN(C(=O)C3=CN(C4=CC=CC=C4)N=C3)CC2)[NH+]=C1	REAL300004309285	1	50	0.0	-48.35	392.88	9.26	-39.09
O=C([O-])C1=CC=C(N2CCCN(C(=O)C3=CC=C4OCCOC4=C3)CC2)[NH+]=C1	REAL300004309286	1	49	0.0	-49.30	383.32	7.62	-41.68
O=C([O-])C1=CC=C(N2CCCN(C(=O)C3=CSC=C3)CC2)[NH+]=C1	REAL300004309287	1	40	0.0	-43.46	324.79	7.88	-35.58
CC1=NOC(C(C)C)=C1C(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004309288	1	51	0.0	-45.47	396.83	9.36	-36.11
CCOC1=CC=CC=C1CCC(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004309289	1	56	0.0	-42.98	435.06	10.75	-32.23
COC1=CC=C(C(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C(F)=C1	REAL300004309290	1	47	0.0	-48.36	378.36	7.76	-40.60
CC(C)C1=CC=C(OCC(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C=C1	REAL300004309291	1	56	0.0	-48.02	432.59	11.50	-36.52
CC(=O)NCC1=CC=C(C(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C=C1	REAL300004309292	1	53	0.0	-49.05	416.99	7.95	-41.10
CC(=O)NC1=CC=C(CC(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C=C1	REAL300004309293	1	53	0.0	-54.88	419.55	8.52	-46.36
O=C([O-])C1=CC=C(N2CCCN(C(=O)C3CCS(=O)(=O)C3)CC2)[NH+]=C1	REAL300004309294	1	46	0.0	-54.13	368.28	4.20	-49.93
CC1=CC2=CC=CC=C2N1CC(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004309295	1	53	0.0	-52.52	417.92	11.22	-41.30
O=C([O-])C1=CC=C(N2CCCN(C(=O)CC3CCCO3)CC2)[NH+]=C1	REAL300004309296	1	47	0.0	-47.90	361.76	7.41	-40.49
COCCSCC(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004309297	1	47	0.0	-48.05	383.88	6.83	-41.22
O=C([O-])C1=CC=C(N2CCCN(C(=O)CN3CCCCCCC3=O)CC2)[NH+]=C1	REAL300004309298	1	56	0.0	-49.86	409.54	9.13	-40.73
CN1C(C(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)=CC(Cl)=C1Cl	REAL300004309299	1	44	0.0	-45.42	373.35	8.75	-36.67
O=C([O-])C1=CC=C(N2CCCN(C(=O)CCN3CCCS3(=O)=O)CC2)[NH+]=C1	REAL300004309300	1	51	0.0	-54.64	409.14	4.69	-49.95
O=C([O-])C1=CC=C(N2CCCN(C(=O)CC3CCOCC3)CC2)[NH+]=C1	REAL300004309301	1	50	0.0	-43.67	374.38	7.56	-36.11
CC(=CC(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1)C1=CC=CC=C1	REAL300004309302	1	50	0.0	-41.03	394.52	11.04	-29.99
O=C([O-])C1=CC=C(N2CCCN(C(=O)C3CCCC4=CC=CC=C43)CC2)[NH+]=C1	REAL300004309303	1	53	0.0	-44.27	400.60	11.10	-33.17
CC(C(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1)S(C)(=O)=O	REAL300004309304	1	45	0.0	-62.67	359.38	4.22	-58.45
CSC(C)C(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004309305	1	43	0.0	-43.46	344.43	7.66	-35.80
CCSCCC(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004309306	1	46	0.0	-45.09	370.35	8.65	-36.44
O=C([O-])C1=CC=C(N2CCCN(C(=O)CS(=O)(=O)C3CCCC3)CC2)[NH+]=C1	REAL300004309307	1	52	0.0	-60.59	408.40	6.56	-54.03
CC(C)OC1=CC=CC=C1CC(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004309308	1	56	0.0	-45.15	431.60	10.58	-34.57
CCC1=CC=C(C(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)O1	REAL300004309309	1	46	0.0	-44.64	363.40	8.52	-36.12
C=CCOC1=CC=C(C(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C=C1	REAL300004309310	1	51	0.0	-43.98	399.02	9.76	-34.22
CC(C)CCC(=O)NCC(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004309311	1	55	0.0	-46.92	423.68	7.01	-39.91
CC1CC(CC(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)CC(C)(C)C1	REAL300004309312	1	61	0.0	-43.80	437.56	11.07	-32.73
CCSC(C(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1)C(C)C	REAL300004309313	1	52	0.0	-46.54	401.05	9.43	-37.11
CCN1N=C(C)C(C(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)=C1C	REAL300004309314	1	52	0.0	-47.29	408.77	8.16	-39.13
CC(C)CC(C)CC(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004309315	1	54	0.0	-44.98	399.51	9.84	-35.14
O=C([O-])C1=CC=C(N2CCCN(C(=O)C3CCC4=CC=CC=C43)CC2)[NH+]=C1	REAL300004309316	1	50	0.0	-45.49	383.35	10.18	-35.31
CN1N=CC(C(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)=C1C(F)F	REAL300004309317	1	46	0.0	-50.98	363.95	6.55	-44.43
NC1=C(C(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C=CC=C1[N+](=O)[O-]	REAL300004309318	1	47	0.0	-51.50	377.12	7.25	-44.25
CC(C)C(CC(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1)C1=CC=CC=C1	REAL300004309319	1	58	0.0	-45.97	437.82	11.68	-34.29
CCC(CC(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1)C1=CC=CC=C1	REAL300004309320	1	55	0.0	-46.14	420.78	11.23	-34.91
CC1=CC(C(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)=C(C)N1CC1CC1	REAL300004309321	1	57	0.0	-45.51	435.40	11.68	-33.83
O=C([O-])C1=CC=C(N2CCCN(C(=O)C3=COC(C4=CC=CC=C4)=N3)CC2)[NH+]=C1	REAL300004309322	1	49	0.0	-43.84	394.75	8.57	-35.27
CCOC1=CC=C(C(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C=C1OC	REAL300004309323	1	54	0.0	-49.72	419.34	8.58	-41.14
CC(C)C1=CC=C(C=CC(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C=C1	REAL300004309324	1	56	0.0	-43.58	434.49	12.15	-31.43
CC1=CC=C(OCC(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C(C)=C1	REAL300004309325	1	53	0.0	-51.04	414.56	10.79	-40.25
CCCC1=C(C)SC(C(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)=C1	REAL300004309326	1	52	0.0	-47.57	405.82	10.06	-37.51
CC1=C(C)SC(C(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)=C1	REAL300004309327	1	46	0.0	-47.71	362.75	8.52	-39.19
CCC1=C(C)SC(C(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)=C1	REAL300004309328	1	49	0.0	-47.62	384.32	9.28	-38.34
CC(C)CCC(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004309329	1	48	0.0	-45.88	364.71	8.58	-37.30
CS(=O)(=O)N1CCCC1C(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004309330	1	51	0.0	-52.93	402.11	5.94	-46.99
O=C([O-])C1=CC=C(N2CCCN(C(=O)COC3=CC=CC(Cl)=C3)CC2)[NH+]=C1	REAL300004309331	1	47	0.0	-53.32	389.81	9.93	-43.39
CCCOC1=CC=CC(C(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)=C1	REAL300004309332	1	53	0.0	-50.24	405.03	9.32	-40.92
CC(SCC1=CC=CC=C1)C(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004309333	1	53	0.0	-44.62	425.80	11.58	-33.04
O=C([O-])C1=CC=C(N2CCCN(C(=O)COC3=CC=C(F)C=C3F)CC2)[NH+]=C1	REAL300004309334	1	47	0.0	-56.20	385.71	9.55	-46.65
O=C([O-])C1=CC=C(N2CCCN(C(=O)CCN3C=CC=CC3=O)CC2)[NH+]=C1	REAL300004309335	1	49	0.0	-52.35	388.69	8.74	-43.61
O=C([O-])C1=CC=C(N2CCCN(C(=O)C3=COC(Br)=C3)CC2)[NH+]=C1	REAL300004309336	1	40	0.0	-44.92	342.57	7.08	-37.84
CC(C)CC1=NNC(C(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)=C1	REAL300004309337	1	52	0.0	-47.14	399.23	7.98	-39.16
O=C([O-])C1=CC=C(N2CCCN(C(=O)C=C3CCCCC3)CC2)[NH+]=C1	REAL300004309338	1	50	0.0	-43.54	373.23	9.66	-33.88
COC1=CC=CC(Cl)=C1C(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004309339	1	47	0.0	-44.04	388.71	8.20	-35.84
CC1=CC=C2OC(C(=O)N3CCCN(C4=CC=C(C(=O)[O-])C=[NH+]4)CC3)=CC2=C1	REAL300004309340	1	49	0.0	-44.79	388.87	9.89	-34.90
O=C([O-])C1=CC=C(N2CCCN(C(=O)CCC3=CC(F)=CC=C3F)CC2)[NH+]=C1	REAL300004309341	1	49	0.0	-46.44	397.42	10.41	-36.03
O=C([O-])C1=CC=C(N2CCCN(C(=O)CCN3C=C([N+](=O)[O-])C=N3)CC2)[NH+]=C1	REAL300004309342	1	48	0.0	-49.57	398.25	8.07	-41.50
CC1=C(C(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)OC2=C(C)C=CC=C12	REAL300004309343	1	52	0.0	-44.42	406.81	10.55	-33.87
CC(C)(CC(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1)C1=CC=CC=C1	REAL300004309344	1	55	0.0	-43.11	408.88	11.25	-31.86
CC1=CC=CC(C(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)=N1	REAL300004309345	1	45	0.0	-43.28	354.43	8.44	-34.84
O=C([O-])C1=CC=C(N2CCCN(C(=O)CCC(=O)NC3CCCC3)CC2)[NH+]=C1	REAL300004309346	1	56	0.0	-43.15	428.59	8.02	-35.13
CC1=CC=C(C(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C=C1	REAL300004309347	1	46	0.0	-43.57	356.22	9.60	-33.97
CC1=CC=C(C(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C(O)=C1	REAL300004309348	1	47	0.0	-48.83	371.23	7.05	-41.78
CC(C)C1=CC=C(C(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C=C1	REAL300004309349	1	52	0.0	-43.25	394.97	10.85	-32.40
O=C([O-])C1=CC=C(N2CCCN(C(=O)C3CCCCO3)CC2)[NH+]=C1	REAL300004309350	1	47	0.0	-50.05	353.15	7.64	-42.41
CC1=CC(C)=C(C(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C(C)=C1	REAL300004309351	1	52	0.0	-43.56	402.17	10.17	-33.39
O=C([O-])C1=CC=C(N2CCCN(C(=O)C3OCCC4=CC=CC=C43)CC2)[NH+]=C1	REAL300004309352	1	51	0.0	-49.35	386.36	9.56	-39.79
O=C([O-])C1=CC=C(N2CCCN(C(=O)C3=CC=C(Cl)O3)CC2)[NH+]=C1	REAL300004309353	1	40	0.0	-42.87	337.04	7.52	-35.35
COC1=CC=CC=C1C(C)(C)C(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004309354	1	56	0.0	-42.72	403.57	10.50	-32.22
O=C([O-])C1=CC=C(N2CCCN(C(=O)CN3C=CC([N+](=O)[O-])=N3)CC2)[NH+]=C1	REAL300004309355	1	45	0.0	-60.88	374.15	8.72	-52.16
CCOCCC1(C(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)CCCC1	REAL300004309356	1	59	0.0	-44.08	429.09	8.76	-35.32
O=C([O-])C1=CC=C(N2CCCN(C(=O)CC3CCCCCC3)CC2)[NH+]=C1	REAL300004309357	1	55	0.0	-42.41	395.00	10.33	-32.08
CC1=CC=C2CC(C(=O)N3CCCN(C4=CC=C(C(=O)[O-])C=[NH+]4)CC3)SC2=C1	REAL300004309358	1	51	0.0	-46.47	402.66	10.97	-35.50
NC1=CC=C(C(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C=C1[N+](=O)[O-]	REAL300004309359	1	47	0.0	-46.34	379.44	7.04	-39.30
O=C([O-])C1=CC=C(N2CCCN(C(=O)CC34CC5CC(CC(C5)C3)C4)CC2)[NH+]=C1	REAL300004309360	1	60	0.0	-44.09	419.09	11.43	-32.66
O=C([O-])C1=CC=C(N2CCCN(C(=O)CC3=CSC=C3)CC2)[NH+]=C1	REAL300004309361	1	43	0.0	-47.73	354.14	8.45	-39.28
CC(C)(C)C1CCC(C(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)CC1	REAL300004309362	1	61	0.0	-41.90	419.77	11.14	-30.76
CC(C)COC1=CC=C(C(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C=C1	REAL300004309363	1	56	0.0	-43.57	427.72	10.66	-32.91
CCCOC1=CC=C(C(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C=C1	REAL300004309364	1	53	0.0	-43.74	407.61	9.98	-33.76
CCC(OC1=CC=CC=C1)C(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004309365	1	53	0.0	-51.80	400.98	10.30	-41.50
O=C([O-])C1=CC=C(N2CCCN(C(=O)C3(C4=CC=CC=C4)CCCC3)CC2)[NH+]=C1	REAL300004309366	1	56	0.0	-44.28	409.54	11.67	-32.61
CCC1=CC=CC(OCC(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)=C1	REAL300004309367	1	53	0.0	-51.54	415.97	10.85	-40.69
CSC1=CC=CC=C1C(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004309368	1	47	0.0	-48.52	369.78	9.16	-39.36
CC(C)C1=CC=CC=C1OCC(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004309369	1	56	0.0	-50.85	431.69	11.38	-39.47
CC1=CC=C(CC(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C=C1C	REAL300004309370	1	52	0.0	-45.36	401.95	10.89	-34.47
CC1=CC=C(SCC(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C(C)=C1	REAL300004309371	1	53	0.0	-49.26	422.58	11.25	-38.01
CC(NC(=O)OC(C)(C)C)C(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004309372	1	56	0.0	-42.35	426.11	6.44	-35.91
CC(C)(C)OC(=O)NCC(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004309373	1	53	0.0	-47.20	408.53	5.58	-41.62
CCCC(CCC)C(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004309374	1	54	0.0	-45.95	396.09	9.51	-36.44
CC1(C)C(C(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C1(C)C	REAL300004309375	1	52	0.0	-41.14	384.30	9.60	-31.54
O=C([O-])C1=CC=C(N2CCCN(C(=O)C3CC4=CC=CC=C43)CC2)[NH+]=C1	REAL300004309376	1	47	0.0	-43.85	364.77	9.72	-34.13
O=C([O-])C1=CC=C(N2CCCN(C(=O)CC3=CSC4=CC=CC=C34)CC2)[NH+]=C1	REAL300004309377	1	49	0.0	-50.15	400.50	10.87	-39.28
O=C([O-])C1=CC=C(N2CCCN(C(=O)C3CCCCCC3)CC2)[NH+]=C1	REAL300004309378	1	52	0.0	-40.38	378.07	9.57	-30.81
CN(CC(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1)C(=O)OC(C)(C)C	REAL300004309379	1	56	0.0	-50.92	431.07	8.35	-42.57
O=C([O-])C1=CC=C(N2CCCN(C(=O)CCC(F)(F)F)CC2)[NH+]=C1	REAL300004309380	1	42	0.0	-43.21	343.10	7.84	-35.37
O=C([O-])C1=CC=C(N2CCCN(C(=O)C3=C4NC=CC4=CC=C3)CC2)[NH+]=C1	REAL300004309381	1	47	0.0	-46.45	371.42	8.50	-37.95
CC=C(C)C(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004309382	1	43	0.0	-45.34	337.42	7.60	-37.74
O=C([O-])C1=CC=C(N2CCCN(C(=O)CC3=CC=C4OCOC4=C3)CC2)[NH+]=C1	REAL300004309383	1	49	0.0	-50.40	389.55	8.34	-42.06
O=C([O-])C1=CC=C(N2CCCN(C(=O)C3=CC=C4OCCC4=C3)CC2)[NH+]=C1	REAL300004309384	1	48	0.0	-48.34	373.55	8.29	-40.05
CC1=CC=CC(C)=C1C(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004309385	1	49	0.0	-44.32	378.77	9.49	-34.83
CC(C)C(C(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1)C1=CC=CC=C1	REAL300004309386	1	55	0.0	-46.15	418.76	11.09	-35.06
O=C([O-])C1=CC=C(N2CCCN(C(=O)CC3CCC3)CC2)[NH+]=C1	REAL300004309387	1	46	0.0	-46.12	346.41	9.00	-37.12
COC1=CC=CC(F)=C1C(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004309388	1	47	0.0	-46.36	369.99	8.34	-38.02
CC(OC1=CC=CC=C1F)C(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004309389	1	50	0.0	-50.80	392.33	10.00	-40.80
CC(C)SCC(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004309390	1	46	0.0	-47.64	368.48	8.39	-39.25
CCCCSCC(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004309391	1	49	0.0	-47.67	393.20	9.34	-38.33
CC(C)SC1=CC=C(C(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C=C1	REAL300004309392	1	53	0.0	-43.44	412.73	11.35	-32.09
CCC(OC1CCCCC1)C(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004309393	1	59	0.0	-47.48	439.10	10.68	-36.80
CC1=C(C2CC2C(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)SC=C1	REAL300004309394	1	50	0.0	-41.87	403.62	10.73	-31.14
CS(=O)(=O)CC1(CC(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)CC1	REAL300004309395	1	52	0.0	-48.90	414.14	6.00	-42.90
CC1=CC=C(F)C(OCC(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)=C1	REAL300004309396	1	50	0.0	-55.40	400.71	10.14	-45.26
CC1=NN(C)C(C)=C1OCC(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004309397	1	53	0.0	-52.79	421.91	8.40	-44.39
O=C([O-])C1=CC=C(N2CCCN(C(=O)C=CSCC3=CC=CO3)CC2)[NH+]=C1	REAL300004309398	1	48	0.0	-45.92	400.82	9.44	-36.48
COC1=CC=C(OCC(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C=C1C	REAL300004309399	1	54	0.0	-52.09	424.16	9.33	-42.76
CCC(CC)N1N=CC=C1C(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004309400	1	55	0.0	-46.21	417.14	9.18	-37.03
CSCCC(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004309401	1	43	0.0	-45.19	348.88	7.77	-37.42
CSCC1=CC=C(C(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C=C1	REAL300004309402	1	50	0.0	-45.01	400.93	10.82	-34.19
CC(=CC(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1)C1CC1	REAL300004309403	1	47	0.0	-40.92	361.62	9.47	-31.45
O=C([O-])C1=CC=C(N2CCCN(C(=O)C=C3CCCC3)CC2)[NH+]=C1	REAL300004309404	1	47	0.0	-43.43	360.13	8.99	-34.44
CC1=NN(C)C(C(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)=C1[N+](=O)[O-]	REAL300004309405	1	48	0.0	-52.49	396.26	7.60	-44.89
CCS(=O)(=O)CC(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004309406	1	45	0.0	-63.36	367.14	4.45	-58.91
C[C@@H](NC(=O)OC(C)(C)C)C(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004309407	1	56	0.0	-47.11	424.95	6.07	-41.04
COC1=CC=CC(C(C)C(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)=C1	REAL300004309408	1	53	0.0	-47.94	406.44	8.89	-39.05
C=CCCOCC(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004309409	1	47	0.0	-48.72	374.56	8.11	-40.61
CC(C)CCOCC(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004309410	1	52	0.0	-48.58	400.81	8.84	-39.74
CC1=NC([N+](=O)[O-])=CN1CC(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004309411	1	48	0.0	-65.92	390.52	10.40	-55.52
CC1CCCCC1CC(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004309412	1	55	0.0	-44.42	402.53	10.15	-34.27
CCOC(C(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1)C1=CC=CC=C1	REAL300004309413	1	53	0.0	-50.47	411.48	10.20	-40.27
CC(C)OCC(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004309414	1	46	0.0	-48.72	360.52	7.47	-41.25
CCC(OC)C(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004309415	1	46	0.0	-48.84	352.77	7.13	-41.71
CC1=CC=CC(F)=C1C(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004309416	1	46	0.0	-46.19	370.49	9.06	-37.13
COC(C)CC(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004309417	1	46	0.0	-46.98	356.96	7.11	-39.87
CS(=O)(=O)CCCC(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004309418	1	48	0.0	-61.45	389.28	4.86	-56.59
O=C([O-])C1=CC=C(N2CCCN(C(=O)C3=CC=C4COCC4=C3)CC2)[NH+]=C1	REAL300004309419	1	48	0.0	-48.61	373.66	7.74	-40.87
O=C([O-])C1=CC=C(N2CCCN(C(=O)C3=CC=C(N4C=NN=C4)C=C3)CC2)[NH+]=C1	REAL300004309420	1	49	0.0	-52.62	385.62	11.90	-40.72
CCC1(C(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)CCCC1	REAL300004309421	1	52	0.0	-46.05	374.91	8.97	-37.08
CCCN1N=C(C)C(C(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)=C1C	REAL300004309422	1	55	0.0	-46.95	430.27	8.92	-38.03
CC(C(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1)C1=CC2=CC=CC=C2O1	REAL300004309423	1	52	0.0	-48.18	410.73	11.40	-36.78
CC1=CC=C(CC(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)O1	REAL300004309424	1	46	0.0	-47.61	366.19	8.61	-39.00
O=C([O-])C1=CC=C(N2CCCN(C(=O)C3=CC([N+](=O)[O-])=CN3)CC2)[NH+]=C1	REAL300004309425	1	43	0.0	-57.26	353.40	7.57	-49.69
CCCCC1=CC=C(C(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C=C1	REAL300004309426	1	55	0.0	-43.26	420.70	11.93	-31.33
CC(=O)C1=C(C)OC(CCC(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)=C1	REAL300004309427	1	54	0.0	-49.67	428.20	9.76	-39.91
CCN1C=C(C(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C2=CC=CC=C21	REAL300004309428	1	53	0.0	-50.80	416.33	11.09	-39.71
CN1C=C([N+](=O)[O-])C=C1C(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004309429	1	46	0.0	-48.43	370.97	8.62	-39.81
CN1C=C(Cl)C=C1C(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004309430	1	44	0.0	-44.54	359.08	8.29	-36.25
O=C([O-])C1=CC=C(N2CCCN(C(=O)C3CSC4=CC=CC=C43)CC2)[NH+]=C1	REAL300004309431	1	48	0.0	-51.38	382.19	10.01	-41.37
CCC1=CC=C(C(C)CC(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C=C1	REAL300004309432	1	58	0.0	-42.54	441.22	12.35	-30.19
CCC(OC1=CC=CC=C1C)C(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004309433	1	56	0.0	-47.36	422.84	11.23	-36.13
O=C([O-])C1=CC=C(N2CCCN(C(=O)C3(CC4=CC=CC=C4)CCC3)CC2)[NH+]=C1	REAL300004309434	1	56	0.0	-46.93	419.30	11.10	-35.83
CCC1=NOC(CC)=C1CC(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004309435	1	54	0.0	-53.56	417.50	10.20	-43.36
O=C([O-])C1=CC=C(N2CCCN(C(=O)C3(CC4=CC=CC=C4)CC3)CC2)[NH+]=C1	REAL300004309436	1	53	0.0	-47.32	413.83	10.98	-36.34
COC1=CC=CC(OC)=C1CC(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004309437	1	54	0.0	-45.06	419.81	8.40	-36.66
CC(C)CC1(C(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)CCC1	REAL300004309438	1	55	0.0	-42.69	390.97	9.68	-33.01
CC(C(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1)C1=CC=CC(Cl)=C1	REAL300004309439	1	49	0.0	-43.86	394.73	10.55	-33.31
COC1=CC=C(C(C)CC(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C=C1	REAL300004309440	1	56	0.0	-44.55	427.81	10.20	-34.35
COC1=CC=C(CC(C)C(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C=C1	REAL300004309441	1	56	0.0	-42.17	428.21	10.04	-32.13
COC1=CC=C(C(C)(C)C(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C=C1	REAL300004309442	1	56	0.0	-41.63	413.17	9.50	-32.13
CCCC(O)(CCC)CC(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004309443	1	58	0.0	-48.08	425.42	8.51	-39.57
COC1=CC=CC(C(C)CC(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)=C1	REAL300004309444	1	56	0.0	-47.96	428.50	10.03	-37.93
COCCC1(C(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)CCCC1	REAL300004309445	1	56	0.0	-44.47	407.24	7.79	-36.68
O=C([O-])C1=CC=C(N2CCCN(C(=O)C3=CC=CC(N4C=CN=N4)=C3)CC2)[NH+]=C1	REAL300004309446	1	49	0.0	-49.48	391.19	8.36	-41.12
O=C([O-])C1=CC=C(N2CCCN(C(=O)C3CC34CCOCC4)CC2)[NH+]=C1	REAL300004309447	1	51	0.0	-46.81	383.98	7.69	-39.12
O=C([O-])C1=CC=C(N2CCCN(C(=O)CC3CCSCC3)CC2)[NH+]=C1	REAL300004309448	1	50	0.0	-47.16	378.22	9.87	-37.29
CC1=CC=C(CCCC(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)S1	REAL300004309449	1	52	0.0	-48.55	419.17	10.99	-37.56
O=C([O-])C1=CC=C(N2CCCN(C(=O)CC(O)C3=CC=CC(F)=C3)CC2)[NH+]=C1	REAL300004309450	1	50	0.0	-50.88	398.86	8.09	-42.79
CCC(OC1=CC=CC(C)=C1)C(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004309451	1	56	0.0	-46.28	423.96	11.19	-35.09
O=C([O-])C1=CC=C(N2CCCN(C(=O)C3=CC=C(N4C=CN=N4)C=C3)CC2)[NH+]=C1	REAL300004309452	1	49	0.0	-49.26	387.88	8.34	-40.92
COCCC1(C(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)CCC1	REAL300004309453	1	53	0.0	-43.30	391.30	7.58	-35.72
CC1=C(C(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C=NN1C(C)(C)C	REAL300004309454	1	55	0.0	-45.55	413.34	8.34	-37.21
CC(SC1=CC=CC=C1)C(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004309455	1	50	0.0	-49.46	398.42	10.31	-39.15
CNC1=CC=C(C(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C=C1[N+](=O)[O-]	REAL300004309456	1	50	0.0	-46.29	396.93	7.98	-38.31
O=C([O-])C1=CC=C(N2CCCN(C(=O)CN3CCCS3(=O)=O)CC2)[NH+]=C1	REAL300004309457	1	48	0.0	-55.00	388.30	4.12	-50.88
CC1=C(C)OC(C(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)=C1	REAL300004309458	1	46	0.0	-44.97	363.59	8.28	-36.69
CC1=CC(C)=C(C(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)N1	REAL300004309459	1	47	0.0	-48.22	358.63	8.30	-39.92
O=C([O-])C1=CC=C(N2CCCN(C(=O)CN3C=C([N+](=O)[O-])C=N3)CC2)[NH+]=C1	REAL300004309460	1	45	0.0	-59.48	374.54	7.61	-51.87
CN1N=CC=C1C=CC(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004309461	1	47	0.0	-48.67	377.23	7.53	-41.14
CC(C)C1=NN(C)C=C1C(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004309462	1	52	0.0	-49.70	405.74	8.16	-41.54
CC(C)C1=NC=NC=C1C(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004309463	1	50	0.0	-44.42	390.97	8.16	-36.26
O=C([O-])C1=CC=C(N2CCCN(C(=O)C3CCCOC3)CC2)[NH+]=C1	REAL300004309464	1	47	0.0	-43.18	349.09	6.93	-36.25
CNC1=CC=C([N+](=O)[O-])C=C1C(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004309465	1	50	0.0	-47.12	400.38	8.17	-38.95
NC1=NC=CN=C1C(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004309466	1	43	0.0	-46.71	349.16	3.58	-43.13
CC1=CC=CC=C1C=CC(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004309467	1	50	0.0	-45.60	392.20	10.42	-35.18
O=C([O-])C1=CC=C(N2CCCN(C(=O)C3=CC=C4CCCC4=C3)CC2)[NH+]=C1	REAL300004309468	1	50	0.0	-46.16	374.35	10.63	-35.53
CC(C)OCC1=CC=C(C(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C=C1	REAL300004309469	1	56	0.0	-44.73	432.00	10.38	-34.35
O=C([O-])C1=CC=C(N2CCCN(C(=O)CSCC3=CC=CS3)CC2)[NH+]=C1	REAL300004309470	1	47	0.0	-47.17	398.14	10.17	-37.00
O=C([O-])C1=CC=C(N2CCCN(C(=O)C3=CC=C4OCCCOC4=C3)CC2)[NH+]=C1	REAL300004309471	1	52	0.0	-49.82	401.96	8.28	-41.54
CCSC1=CC=CC=C1C(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004309472	1	50	0.0	-48.41	391.25	10.01	-38.40
COC1=CC=C(C(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C=C1F	REAL300004309473	1	47	0.0	-51.00	374.48	7.83	-43.17
CCC1=CC=C(C=CC(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C=C1	REAL300004309474	1	53	0.0	-45.45	417.48	11.32	-34.13
CCN1C(C)=CC(C(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)=C1C	REAL300004309475	1	53	0.0	-45.78	396.25	9.77	-36.01
CCCCCS(=O)(=O)CC(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004309476	1	54	0.0	-63.43	431.64	6.81	-56.62
O=C([O-])C1=CC=C(N2CCCN(C(=O)C3=CC4=C(CCOC4)S3)CC2)[NH+]=C1	REAL300004309477	1	48	0.0	-49.39	377.24	7.41	-41.98
COC(C)(C)C(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004309478	1	46	0.0	-50.61	340.83	6.50	-44.11
CC1=C2NC(C(=O)N3CCCN(C4=CC=C(C(=O)[O-])C=[NH+]4)CC3)=CC2=CC=C1	REAL300004309479	1	50	0.0	-47.85	390.89	9.61	-38.24
O=C([O-])C1=CC=C(N2CCCN(C(=O)CCC3=CC=CC([N+](=O)[O-])=C3)CC2)[NH+]=C1	REAL300004309480	1	51	0.0	-49.18	413.09	11.15	-38.03
COC1=CC=CC(C(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)=C1F	REAL300004309481	1	47	0.0	-55.49	367.68	7.54	-47.95
O=C([O-])C1=CC=C(N2CCCN(C(=O)C3=CC=C4SC=CC4=C3)CC2)[NH+]=C1	REAL300004309482	1	46	0.0	-46.87	375.80	9.80	-37.07
CC(C)(CC1=CC=CC=C1)C(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004309483	1	55	0.0	-45.87	406.49	10.57	-35.30
O=C([O-])C1=CC=C(N2CCCN(C(=O)C=CC3CCOCC3)CC2)[NH+]=C1	REAL300004309484	1	51	0.0	-46.46	391.41	8.00	-38.46
CCC(SC1=CC=CC=C1)C(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004309485	1	53	0.0	-49.12	418.07	11.02	-38.10
O=C([O-])C1=CC=C(N2CCCN(C(=O)C3CCS(=O)(=O)CC3)CC2)[NH+]=C1	REAL300004309486	1	49	0.0	-59.76	383.06	4.90	-54.86
CC(OC1CCCC1)C(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004309487	1	53	0.0	-46.31	396.29	9.45	-36.86
O=C([O-])C1=CC=C(N2CCCN(C(=O)C3CC4CCC3O4)CC2)[NH+]=C1	REAL300004309488	1	48	0.0	-50.38	358.56	6.76	-43.62
C=CCC(CC=C)C(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004309489	1	50	0.0	-41.13	385.13	9.50	-31.63
CC1CC(C(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C1	REAL300004309490	1	46	0.0	-45.79	349.24	8.32	-37.47
CC1=CSC=C1C(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004309491	1	43	0.0	-45.02	348.10	8.15	-36.87
O=C([O-])C1=CC=C(N2CCCN(C(=O)C3C4CCCC43)CC2)[NH+]=C1	REAL300004309492	1	47	0.0	-44.68	352.27	9.00	-35.68
CC1=CC(F)=C(C(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C=C1F	REAL300004309493	1	46	0.0	-47.93	364.08	9.03	-38.90
CC(C)(C)C1=CC=CC=C1C(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004309494	1	55	0.0	-44.78	392.61	12.17	-32.61
COC1=CSC(C(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)=C1	REAL300004309495	1	44	0.0	-50.47	353.13	6.50	-43.97
CC1=C(C(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)CCC1	REAL300004309496	1	47	0.0	-42.31	353.86	8.76	-33.55
CCC1(C(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)COC1	REAL300004309497	1	47	0.0	-48.91	353.26	5.81	-43.10
CC(OC1CCCCCC1)C(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004309498	1	59	0.0	-48.55	428.95	10.27	-38.28
O=C([O-])C1=CC=C(N2CCCN(C(=O)C=CC3CCCCC3)CC2)[NH+]=C1	REAL300004309499	1	53	0.0	-43.94	401.84	10.31	-33.63
O=C([O-])C1=CC=C(N2CCCN(C(=O)C3=CC4=CC=CN=C4C=C3)CC2)[NH+]=C1	REAL300004309500	1	48	0.0	-51.30	378.88	8.78	-42.52
O=C([O-])C1=CC=C(N2CCCN(C(=O)CC3=CSC4=NC=CN34)CC2)[NH+]=C1	REAL300004309501	1	46	0.0	-54.16	380.41	9.27	-44.89
O=C([O-])C1=CC=C(N2CCCN(C(=O)C3=C4NC=NC4=CC(F)=C3)CC2)[NH+]=C1	REAL300004309502	1	46	0.0	-48.85	364.56	7.98	-40.87
CC1=C(C(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)N=CO1	REAL300004309503	1	42	0.0	-43.09	334.22	5.25	-37.84
N#CCC1=CC=C(C(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C=C1	REAL300004309504	1	47	0.0	-49.76	376.15	9.66	-40.10
CC1=CC(CC(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)=NO1	REAL300004309505	1	45	0.0	-52.69	354.70	8.11	-44.58
O=C([O-])C1=CC=C(N2CCCN(C(=O)CN3C=CN=N3)CC2)[NH+]=C1	REAL300004309506	1	42	0.0	-56.84	337.62	5.76	-51.08
O=C([O-])C1=CC=C(N2CCCN(C(=O)C3=NN(C4CCCC4)C=C3)CC2)[NH+]=C1	REAL300004309507	1	53	0.0	-44.55	403.09	9.63	-34.92
CC1=CC(C(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)=NC=N1	REAL300004309508	1	44	0.0	-43.47	349.60	8.29	-35.18
CC(C)(C)C1=C(C(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)SC=N1	REAL300004309509	1	51	0.0	-46.81	394.22	8.98	-37.83
O=C([O-])C1=CC=C(N2CCCN(C(=O)C3=NNC4=CC=CC=C43)CC2)[NH+]=C1	REAL300004309510	1	46	0.0	-46.06	365.29	7.74	-38.32
O=C([O-])C1=CC=C(N2CCCN(C(=O)C3=NNC(=O)C=C3)CC2)[NH+]=C1	REAL300004309511	1	42	0.0	-47.68	336.04	4.74	-42.94
O=C([O-])C1=CC=C(N2CCCN(C(=O)C3=C(Cl)N=C4C=CC=CN43)CC2)[NH+]=C1	REAL300004309512	1	46	0.0	-50.97	389.32	9.25	-41.72
O=C([O-])C1=CC=C(N2CCCN(C(=O)C3=CC4=NC=CN=C4C=C3)CC2)[NH+]=C1	REAL300004309513	1	47	0.0	-48.09	375.24	6.76	-41.33
COC1=CC=C(O)C(C(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)=C1	REAL300004309514	1	48	0.0	-48.57	371.12	5.84	-42.73
NC(=O)NC1=CC=CC(C(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)=C1	REAL300004309515	1	49	0.0	-56.93	387.76	4.56	-52.37
O=C([O-])C1=CC=C(N2CCCN(C(=O)C3=CN=CN3C3=CC=CC=C3)CC2)[NH+]=C1	REAL300004309516	1	50	0.0	-47.65	392.09	10.96	-36.69
O=C([O-])C1=CC=C(N2CCCN(C(=O)C3=CC=C4OCC(=O)NC4=C3)CC2)[NH+]=C1	REAL300004309517	1	49	0.0	-51.80	389.57	5.69	-46.11
O=C([O-])C1=CC=C(N2CCCN(C(=O)CC3=CC=C(O)C=C3)CC2)[NH+]=C1	REAL300004309518	1	47	0.0	-50.54	375.18	6.66	-43.88
N#CC1(C(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)CCCC1	REAL300004309519	1	47	0.0	-45.01	359.30	7.97	-37.04
O=C([O-])C1=CC=C(N2CCCN(C(=O)C3=C(N4C=CC=C4)C=CS3)CC2)[NH+]=C1	REAL300004309520	1	48	0.0	-49.76	382.88	10.16	-39.60
CN1N=CC(C(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)=C1N1C=CC=C1	REAL300004309521	1	51	0.0	-48.19	393.66	9.41	-38.78
O=C([O-])C1=CC=C(N2CCCN(C(=O)C3CC4C=CC3C4)CC2)[NH+]=C1	REAL300004309522	1	48	0.0	-45.60	359.25	9.12	-36.48
COC1=NC=CC=C1C(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004309523	1	46	0.0	-52.43	357.77	6.03	-46.40
O=C([O-])C1=CC=C(N2CCCN(C(=O)C3=CC4=CNN=C4C=C3)CC2)[NH+]=C1	REAL300004309524	1	46	0.0	-54.41	365.39	7.02	-47.39
O=C([O-])C1=CC=C(N2CCCN(C(=O)C3=NOC4=C3CCCCC4)CC2)[NH+]=C1	REAL300004309525	1	52	0.0	-43.32	387.07	9.76	-33.56
CCCN1C=C(C(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C=N1	REAL300004309526	1	49	0.0	-46.78	379.98	7.48	-39.30
CC1(C)CC1C(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004309527	1	46	0.0	-44.42	346.10	8.90	-35.52
COC1=NC(C)=CC=C1C(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004309528	1	49	0.0	-50.10	387.85	6.16	-43.94
O=C([O-])C1=CC=C(N2CCCN(C(=O)CSCC(F)(F)F)CC2)[NH+]=C1	REAL300004309529	1	43	0.0	-51.27	369.11	8.18	-43.09
COCC1=NC(C)=C(C(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)S1	REAL300004309530	1	49	0.0	-50.46	390.29	5.72	-44.74
CC1=C(C(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C=NN1CC(C)C	REAL300004309531	1	55	0.0	-45.11	422.78	8.99	-36.12
CC1=CC(C(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)=C2C=NN(C)C2=N1	REAL300004309532	1	51	0.0	-51.50	405.08	8.15	-43.35
CC1CC(C(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)CCO1	REAL300004309533	1	50	0.0	-43.07	377.61	7.46	-35.61
CCC(CC)CC(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004309534	1	51	0.0	-45.21	374.66	9.04	-36.17
CCC(C)C(C)C(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004309535	1	51	0.0	-40.20	375.18	8.97	-31.23
CNC(=O)C1=CC=C(C(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C=N1	REAL300004309536	1	49	0.0	-48.54	388.50	5.39	-43.15
CN(C)C(=O)C1=CC=C(C(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C=C1	REAL300004309537	1	53	0.0	-48.11	406.34	8.77	-39.34
CN1C=CC=C(C(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C1=O	REAL300004309538	1	46	0.0	-45.91	357.55	7.02	-38.89
O=C([O-])C1=CC=C(N2CCCN(C(=O)C3CCCC4=C3C=CS4)CC2)[NH+]=C1	REAL300004309539	1	50	0.0	-42.85	375.88	10.59	-32.26
CC(C(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1)C1=CC=C(Cl)S1	REAL300004309540	1	46	0.0	-43.48	388.18	9.89	-33.59
CCC(C)OC1=CC(C(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)=CC=N1	REAL300004309541	1	55	0.0	-45.32	428.79	7.84	-37.48
O=C([O-])C1=CC=C(N2CCCN(C(=O)C(C3CC3)C3CC3)CC2)[NH+]=C1	REAL300004309542	1	50	0.0	-44.87	378.09	9.71	-35.16
CC1=C(C(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C=NN1C1CCCC1	REAL300004309543	1	56	0.0	-45.40	426.62	9.51	-35.89
O=C([O-])C1=CC=C(N2CCCN(C(=O)CCOC3CCOCC3)CC2)[NH+]=C1	REAL300004309544	1	54	0.0	-43.74	412.09	7.02	-36.72
C=CCOC1=CC=CN=C1C(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004309545	1	50	0.0	-46.34	395.09	9.93	-36.41
CC1=C(C(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C=NN1C(C)C	REAL300004309546	1	52	0.0	-46.19	394.82	7.87	-38.32
O=C([O-])C1=CC=C(N2CCCN(C(=O)C3=NC4=CC=CC=C4C=C3)CC2)[NH+]=C1	REAL300004309547	1	48	0.0	-44.00	378.05	10.00	-34.00
O=C([O-])C1=CC=C(N2CCCN(C(=O)C3=CC(=O)NC4=CC=CC=C43)CC2)[NH+]=C1	REAL300004309548	1	49	0.0	-48.80	394.66	7.61	-41.19
O=C([O-])C1=CC=C(N2CCCN(C(=O)CNC(=O)C3=CC=CS3)CC2)[NH+]=C1	REAL300004309549	1	47	0.0	-47.99	390.65	6.26	-41.73
CC1(OCC(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)CCC1	REAL300004309550	1	50	0.0	-46.46	380.61	8.83	-37.63
CC(C)(CCC(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1)C1=CC=CC=C1	REAL300004309551	1	58	0.0	-48.08	433.09	11.66	-36.42
CN1N=CC(C(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)=C1C1CC1	REAL300004309552	1	50	0.0	-46.05	383.86	7.80	-38.25
COC1=NC=NC(OC)=C1C(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004309553	1	49	0.0	-45.65	388.18	4.17	-41.48
O=C([O-])C1=CC=C(N2CCCN(C(=O)C3=CC(F)=CC4=CC=CN=C43)CC2)[NH+]=C1	REAL300004309554	1	48	0.0	-50.35	379.62	8.96	-41.39
CC(=CC1=CC=CC=C1Cl)C(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004309555	1	50	0.0	-47.30	407.81	10.72	-36.58
COC1=CC(C(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)=CC=C1Cl	REAL300004309556	1	47	0.0	-47.95	384.35	8.31	-39.64
CC(=CC1=CC=CC(Cl)=C1)C(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004309557	1	50	0.0	-45.16	406.29	11.06	-34.10
O=C([O-])C1=CC=C(N2CCCN(C(=O)C3=CC=NN3C3CCCC3)CC2)[NH+]=C1	REAL300004309558	1	53	0.0	-46.89	400.96	9.15	-37.74
CN1N=CC=C1CCC(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004309559	1	49	0.0	-48.84	385.82	7.87	-40.97
O=C([O-])C1=CC=C(N2CCCN(C(=O)CCC3CCC3)CC2)[NH+]=C1	REAL300004309560	1	49	0.0	-45.84	373.88	9.38	-36.46
O=C([O-])C1=CC=C(N2CCCN(C(=O)C3=CC=C4C=CNC4=N3)CC2)[NH+]=C1	REAL300004309561	1	46	0.0	-45.46	363.96	8.95	-36.51
O=C([O-])C1=CC=C(N2CCCN(C(=O)C3=NN(C4=CC=CC=C4)C=N3)CC2)[NH+]=C1	REAL300004309562	1	49	0.0	-50.95	391.00	11.28	-39.67
O=C([O-])C1=CC=C(N2CCCN(C(=O)C3=NC=NC=C3Cl)CC2)[NH+]=C1	REAL300004309563	1	41	0.0	-43.86	340.69	8.20	-35.66
CC1=NC2=C(C(=O)N3CCCN(C4=CC=C(C(=O)[O-])C=[NH+]4)CC3)C=CC=C2C=C1	REAL300004309564	1	51	0.0	-51.78	401.26	9.66	-42.12
CC1=NC(C(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)=C(C)S1	REAL300004309565	1	45	0.0	-41.87	362.96	7.91	-33.96
O=C([O-])C1=CC=C(N2CCCN(C(=O)C3COC4=CC=C(F)C=C4C3)CC2)[NH+]=C1	REAL300004309566	1	51	0.0	-45.43	393.16	9.62	-35.81
CC1=CC(Cl)=CC(C(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)=C1	REAL300004309567	1	46	0.0	-41.54	372.62	9.66	-31.88
CC1=NC(CCCC(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)=CS1	REAL300004309568	1	51	0.0	-50.92	413.31	8.82	-42.10
CCOCCC1(C(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)CCC1	REAL300004309569	1	56	0.0	-43.22	413.15	8.54	-34.68
O=C([O-])C1=CC=C(N2CCCN(C(=O)CC3CSCCS3)CC2)[NH+]=C1	REAL300004309570	1	48	0.0	-48.05	386.55	9.36	-38.69
CCC1=NNC(=O)C(C(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)=C1CC	REAL300004309571	1	54	0.0	-47.71	406.28	6.75	-40.96
COCCC1(C(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)CC1	REAL300004309572	1	50	0.0	-46.22	387.22	7.40	-38.82
O=C([O-])C1=CC=C(N2CCCN(C(=O)CCC3=CC=C4NC=CC4=C3)CC2)[NH+]=C1	REAL300004309573	1	53	0.0	-45.31	416.25	10.52	-34.79
CC1=C(C(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C=NC2=CC=CC=C21	REAL300004309574	1	51	0.0	-46.24	396.54	9.18	-37.06
CN1N=CC([N+](=O)[O-])=C1C(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004309575	1	45	0.0	-51.24	374.52	7.00	-44.24
COC1=CC(C=CC(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)=CC=C1F	REAL300004309576	1	51	0.0	-49.82	408.95	9.38	-40.44
COC1=C(F)C=CC(F)=C1C(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004309577	1	47	0.0	-45.12	390.66	8.11	-37.01
CC1=CC(Cl)=C(C(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C=C1C	REAL300004309578	1	49	0.0	-45.87	396.64	10.10	-35.77
O=C([O-])C1=CC=C(N2CCCN(C(=O)C3=CN=C4C=CSC4=C3)CC2)[NH+]=C1	REAL300004309579	1	45	0.0	-46.05	366.32	8.36	-37.69
CC(C)OC1=CN=CC(C(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)=C1	REAL300004309580	1	52	0.0	-48.05	403.81	7.57	-40.48
COC(C(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1)C1=CC=CC=C1	REAL300004309581	1	50	0.0	-50.57	389.62	9.24	-41.33
CC1=C(C(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)OC(C2CC2)=N1	REAL300004309582	1	49	0.0	-45.81	386.09	6.70	-39.11
CC(C)(C(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1)C1CCCC1	REAL300004309583	1	55	0.0	-41.14	384.25	9.53	-31.61
CC1(C(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)CCCCCC1	REAL300004309584	1	55	0.0	-44.60	361.04	10.37	-34.23
O=C([O-])C1=CC=C(N2CCCN(C(=O)C3CCCCCCC3)CC2)[NH+]=C1	REAL300004309585	1	55	0.0	-40.36	386.71	9.87	-30.49
CNC(=O)C1=CC=CC(C(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)=C1	REAL300004309586	1	50	0.0	-57.48	395.28	6.74	-50.74
C=CC(CC(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1)C1=CC=CC=C1	REAL300004309587	1	53	0.0	-45.01	414.98	11.21	-33.80
O=C([O-])C1=CC=C(N2CCCN(C(=O)C3CCC4CCCCC4C3)CC2)[NH+]=C1	REAL300004309588	1	59	0.0	-43.42	420.02	11.62	-31.80
CCC1=C(C(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C2=CC=CC=C2O1	REAL300004309589	1	52	0.0	-46.46	414.78	10.65	-35.81
CC(CCCC1=CC=CC=C1)C(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004309590	1	58	0.0	-46.35	442.27	12.15	-34.20
CCC(C(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1)C1=CC=C(F)C=C1	REAL300004309591	1	52	0.0	-46.32	399.61	11.03	-35.29
O=C([O-])C1=CC=C(N2CCCN(C(=O)CCC3=CN=CC(F)=C3)CC2)[NH+]=C1	REAL300004309592	1	48	0.0	-47.48	386.82	8.60	-38.88
CN1C(=O)NC2=CC=C(C(=O)N3CCCN(C4=CC=C(C(=O)[O-])C=[NH+]4)CC3)C=C21	REAL300004309593	1	50	0.0	-51.47	392.84	7.80	-43.67
CC1(C)CCC(CC(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)CC1	REAL300004309594	1	58	0.0	-45.26	417.98	10.67	-34.59
CC(C)CC1=CC(C(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)=CC(=O)N1	REAL300004309595	1	55	0.0	-50.22	430.02	8.60	-41.62
CC(C)C1=NC=C(C(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)S1	REAL300004309596	1	48	0.0	-47.59	387.56	7.83	-39.76
O=C([O-])C1=CC=C(N2CCCN(C(=O)C3=CC=NC(OC4CCC4)=C3)CC2)[NH+]=C1	REAL300004309597	1	53	0.0	-45.52	414.13	7.68	-37.84
O=C([O-])C1=CC=C(N2CCCN(C(=O)CC(=O)NCC(F)(F)F)CC2)[NH+]=C1	REAL300004309598	1	46	0.0	-56.13	381.04	6.85	-49.28
COC(C)CCC(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004309599	1	49	0.0	-46.39	378.86	7.14	-39.25
CC(C)OC1=CC=CC(C(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)=N1	REAL300004309600	1	52	0.0	-43.48	394.74	8.03	-35.45
O=C([O-])C1=CC=C(N2CCCN(C(=O)C3=CC=CC(C4=COC=C4)=C3)CC2)[NH+]=C1	REAL300004309601	1	50	0.0	-48.60	398.00	9.92	-38.68
CCN1N=CC=C1C=CC(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004309602	1	50	0.0	-48.32	399.03	8.41	-39.91
O=C([O-])C1=CC=C(N2CCCN(C(=O)C3=CC=C4N=S=NC4=C3)CC2)[NH+]=C1	REAL300004309603	1	44	0.0	-45.00	359.23	7.26	-37.74
CCC1=NN(C)C(Cl)=C1C(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004309604	1	49	0.0	-47.06	392.46	8.51	-38.55
CCC(C)OCC(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004309605	1	49	0.0	-48.47	381.29	8.27	-40.20
CC1=CC(C(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)=NC2=CC=CC=C12	REAL300004309606	1	51	0.0	-43.99	396.96	10.56	-33.43
CC1=NC=NC=C1C(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004309607	1	44	0.0	-46.50	347.12	7.04	-39.46
O=C([O-])C1=CC=C(N2CCCN(C(=O)C3=CN=CC4=CC=CC=C43)CC2)[NH+]=C1	REAL300004309608	1	48	0.0	-48.51	370.04	8.68	-39.83
CCC1=C(C(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C=NN1CC(C)C	REAL300004309609	1	58	0.0	-44.80	443.70	9.88	-34.92
O=C([O-])C1=CC=C(N2CCCN(C(=O)C3=CC=C(Cl)C=N3)CC2)[NH+]=C1	REAL300004309610	1	42	0.0	-42.53	348.07	8.49	-34.04
CC1=CC(F)=CC=C1C(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004309611	1	46	0.0	-45.16	365.31	9.07	-36.09
O=C([O-])C1=CC=C(N2CCCN(C(=O)C3=CC=CC4=C3OCC(=O)N4)CC2)[NH+]=C1	REAL300004309612	1	49	0.0	-54.90	381.53	6.50	-48.40
O=C([O-])C1=CC=C(N2CCCN(C(=O)C3=C(Br)C=CO3)CC2)[NH+]=C1	REAL300004309613	1	40	0.0	-46.76	337.70	7.54	-39.22
CC1=NC=C(C(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C(C)=N1	REAL300004309614	1	47	0.0	-46.52	368.95	6.99	-39.53
CC1=CC=CC(C(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)=C1Cl	REAL300004309615	1	46	0.0	-46.27	376.32	9.46	-36.81
O=C([O-])C1=CC=C(N2CCCN(C(=O)C3=CC(=O)NC=C3)CC2)[NH+]=C1	REAL300004309616	1	43	0.0	-53.23	349.29	5.61	-47.62
CC(C)[C@H]1CC[C@H](C(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)CC1	REAL300004309617	1	58	0.0	-43.23	416.23	11.10	-32.13
COC1=CC=CC(C(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)=N1	REAL300004309618	1	46	0.0	-43.55	354.73	6.66	-36.89
O=C([O-])C1=CC=C(N2CCCN(C(=O)C3=NC=CC=C3C(F)(F)F)CC2)[NH+]=C1	REAL300004309619	1	45	0.0	-48.35	360.42	9.15	-39.20
CC1=CC(CCC(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)=CC(C)=C1	REAL300004309620	1	55	0.0	-45.78	428.38	11.64	-34.14
O=C([O-])C1=CC=C(N2CCCN(C(=O)C3=C4CCCCN4N=C3)CC2)[NH+]=C1	REAL300004309621	1	50	0.0	-46.98	381.96	7.95	-39.03
O=C([O-])C1=CC=C(N2CCCN(C(=O)C3CCSCC3)CC2)[NH+]=C1	REAL300004309622	1	47	0.0	-48.21	364.23	8.54	-39.67
CC1(C(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)CCC1	REAL300004309623	1	46	0.0	-46.12	342.58	7.88	-38.24
CC1=NSC=C1C(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004309624	1	42	0.0	-47.06	343.36	6.80	-40.26
CCOC1=CC(C(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)=CC=N1	REAL300004309625	1	49	0.0	-45.69	387.88	6.10	-39.59
CN1C(=O)C=CC=C1C(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004309626	1	46	0.0	-51.97	368.63	7.02	-44.95
O=C([O-])C1=CC=C(N2CCCN(C(=O)C3=CC(N4C=CC=N4)=CC=N3)CC2)[NH+]=C1	REAL300004309627	1	49	0.0	-51.97	390.72	9.04	-42.93
O=C([O-])C1=CC=C(N2CCCN(C(=O)C3=CC=CC(N4C=CC=N4)=N3)CC2)[NH+]=C1	REAL300004309628	1	49	0.0	-46.05	386.48	9.88	-36.17
O=C([O-])C1=CC=C(N2CCCN(C(=O)CCC(=O)C3=CC=CS3)CC2)[NH+]=C1	REAL300004309629	1	48	0.0	-45.83	396.67	9.23	-36.60
COC1=CC=C(OC)C(CC(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)=C1	REAL300004309630	1	54	0.0	-49.11	421.94	8.14	-40.97
CC(C(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1)C1=CC=CC=C1	REAL300004309631	1	49	0.0	-42.29	376.24	9.99	-32.30
CC1=CC(C(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)=CC=C1Cl	REAL300004309632	1	46	0.0	-46.83	369.12	9.26	-37.57
CC1=CC(Cl)=CC=C1C(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004309633	1	46	0.0	-44.66	375.63	9.52	-35.14
COC1=C(C)C=C(C(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C=C1C	REAL300004309634	1	53	0.0	-46.43	412.62	9.23	-37.20
CC(C(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1)C(C)(C)C	REAL300004309635	1	51	0.0	-39.39	367.28	8.74	-30.65
CC1=CC(C(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)=CC([N+](=O)[O-])=C1	REAL300004309636	1	48	0.0	-51.13	384.08	9.84	-41.29
O=C([O-])C1=CC=C(N2CCCN(C(=O)C3=CC=CC4=C3CCC4)CC2)[NH+]=C1	REAL300004309637	1	50	0.0	-45.03	387.29	10.29	-34.74
CC(C)OCCCC(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004309638	1	52	0.0	-48.83	401.45	8.08	-40.75
C[C@H](C(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1)C1=CC=CC=C1	REAL300004309639	1	49	0.0	-47.70	375.41	9.74	-37.96
CO[C@@H](C(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1)C1=CC=CC=C1	REAL300004309640	1	50	0.0	-50.14	391.49	9.15	-40.99
CC1=CC=C(Cl)C=C1C(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004309641	1	46	0.0	-43.83	373.98	9.62	-34.21
CC1=NC=C(C(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C(C(C)C)=N1	REAL300004309642	1	53	0.0	-46.07	411.17	8.35	-37.72
CN1C=C([N+](=O)[O-])C(C(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)=N1	REAL300004309643	1	45	0.0	-54.94	363.04	8.69	-46.25
CC1=CC=CC(C)=C1CC(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004309644	1	52	0.0	-48.43	398.24	10.54	-37.89
CCCCCCC(CC)C(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004309645	1	60	0.0	-45.89	439.08	11.08	-34.81
O=C([O-])C1=CC=C(N2CCCN(C(=O)CC3CCCCO3)CC2)[NH+]=C1	REAL300004309646	1	50	0.0	-47.75	378.26	8.42	-39.33
O=C([O-])C1=CC=C(N2CCCN(C(=O)C3=CC=C(C4CCC4)C=C3)CC2)[NH+]=C1	REAL300004309647	1	53	0.0	-42.85	401.10	11.11	-31.74
CCC(C(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1)C1=CC=C(OC)C=C1	REAL300004309648	1	56	0.0	-46.30	422.70	10.27	-36.03
CC1=CC=C(CC(C)C(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C=C1	REAL300004309649	1	55	0.0	-45.05	419.17	11.02	-34.03
CC(C)C1=CC=C(C(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)S1	REAL300004309650	1	49	0.0	-47.10	387.01	9.21	-37.89
CC(C(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1)C1CCOCC1	REAL300004309651	1	53	0.0	-45.34	387.40	7.40	-37.94
O=C([O-])C1=CC=C(N2CCCN(C(=O)CCC3CCCOC3)CC2)[NH+]=C1	REAL300004309652	1	53	0.0	-46.76	391.79	8.52	-38.24
O=C([O-])C1=CC=C(N2CCCN(C(=O)C3CC34CCC3=CC=CC=C34)CC2)[NH+]=C1	REAL300004309653	1	54	0.0	-41.74	414.28	11.61	-30.13
CC(C)CC(C)(C)C(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004309654	1	54	0.0	-46.16	383.78	8.77	-37.39
CCC1=CC=C(C(C)(C)C(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C=C1	REAL300004309655	1	58	0.0	-40.18	425.89	11.73	-28.45
COC1(CC(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)CCC1	REAL300004309656	1	50	0.0	-47.44	380.02	8.28	-39.16
CC1=NN(C)C2=NC=C(C(=O)N3CCCN(C4=CC=C(C(=O)[O-])C=[NH+]4)CC3)C=C12	REAL300004309657	1	51	0.0	-50.39	398.64	7.94	-42.45
O=C([O-])C1=CC=C(N2CCCN(C(=O)C3=CC=C(C(F)(F)F)C=N3)CC2)[NH+]=C1	REAL300004309658	1	45	0.0	-43.07	370.19	8.96	-34.11
O=C([O-])C1=CC=C(N2CCCN(C(=O)C3=CC=CN=C3N3C=CC=N3)CC2)[NH+]=C1	REAL300004309659	1	49	0.0	-53.23	392.82	9.19	-44.04
CC1=NN(C)C(=O)C(C(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)=C1C	REAL300004309660	1	51	0.0	-51.13	393.49	7.07	-44.06
CC1=CC=C([N+](=O)[O-])C(C(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)=C1	REAL300004309661	1	48	0.0	-53.09	387.07	10.57	-42.52
O=C([O-])C1=CC=C(N2CCCN(C(=O)C3=NC=CC4=CC=CC=C43)CC2)[NH+]=C1	REAL300004309662	1	48	0.0	-46.32	383.60	8.96	-37.36
CCC1=CC=CC=C1C(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004309663	1	49	0.0	-43.00	379.03	9.53	-33.47
O=C([O-])C1=CC=C(N2CCCN(C(=O)CC3=CC=C(F)C(F)=C3)CC2)[NH+]=C1	REAL300004309664	1	46	0.0	-50.05	376.20	9.79	-40.26
O=C([O-])C1=CC=C(N2CCCN(C(=O)CC3=C(F)C=CC=C3F)CC2)[NH+]=C1	REAL300004309665	1	46	0.0	-44.15	374.11	9.73	-34.42
CC1=CC=CN=C1C(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004309666	1	45	0.0	-47.03	357.40	7.39	-39.64
CC1=CC(C)=C(CC(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C(C)=C1	REAL300004309667	1	55	0.0	-45.75	418.97	11.36	-34.39
COC1=CC(C(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)=CC=C1F	REAL300004309668	1	47	0.0	-49.15	374.54	7.83	-41.32
O=C([O-])C1=CC=C(N2CCCN(C(=O)C3=CC=C(Cl)C(F)=C3)CC2)[NH+]=C1	REAL300004309669	1	43	0.0	-48.91	361.42	9.01	-39.90
O=C([O-])C1=CC=C(N2CCCN(C(=O)C3=CC=NC=C3Cl)CC2)[NH+]=C1	REAL300004309670	1	42	0.0	-48.40	348.81	7.18	-41.22
O=C([O-])C1=CC=C(N2CCCN(C(=O)C3=CN=CN=C3)CC2)[NH+]=C1	REAL300004309671	1	41	0.0	-47.99	322.37	6.23	-41.76
O=C([O-])C1=CC=C(N2CCCN(C(=O)C3=CC=CN=C3C(F)(F)F)CC2)[NH+]=C1	REAL300004309672	1	45	0.0	-53.71	370.38	7.73	-45.98
O=C([O-])C1=CC=C(N2CCCN(C(=O)CC3=CC=CC(F)=C3F)CC2)[NH+]=C1	REAL300004309673	1	46	0.0	-49.30	375.18	9.75	-39.55
O=C([O-])C1=CC=C(N2CCCN(C(=O)CC3=CC=C(F)C=C3F)CC2)[NH+]=C1	REAL300004309674	1	46	0.0	-47.51	375.35	9.78	-37.73
CC1CCC(C(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)CC1	REAL300004309675	1	52	0.0	-42.44	371.84	9.77	-32.67
CC1=NC=C([N+](=O)[O-])C=C1C(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004309676	1	47	0.0	-46.31	383.55	7.86	-38.45
CC(=O)C1=CNC(C(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)=C1	REAL300004309677	1	46	0.0	-60.38	368.47	7.38	-53.00
CC(NC(=O)C1=CC=CO1)C(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004309678	1	50	0.0	-48.77	400.43	5.73	-43.04
O=C([O-])C1=CC=C(N2CCCN(C(=O)C3CCCCS3(=O)=O)CC2)[NH+]=C1	REAL300004309679	1	49	0.0	-49.46	377.44	5.24	-44.22
CC1=NOC(C)=C1C(C)CC(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004309680	1	54	0.0	-45.49	409.80	9.49	-36.00
CCC(CC)N1N=C(C(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C=C1C	REAL300004309681	1	58	0.0	-44.99	441.47	10.51	-34.48
O=C([O-])C1=CC=C(N2CCCN(C(=O)C3CC3C3=CC=CC=C3Cl)CC2)[NH+]=C1	REAL300004309682	1	50	0.0	-45.42	406.08	11.41	-34.01
CCOCC1(C(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)CC1	REAL300004309683	1	50	0.0	-48.58	388.49	7.61	-40.97
O=C([O-])C1=CC=C(N2CCCN(C(=O)CC3CC(C4=CC=CC=C4)C3)CC2)[NH+]=C1	REAL300004309684	1	56	0.0	-47.51	427.88	12.03	-35.48
CCC(CC)C(C)C(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004309685	1	54	0.0	-44.94	388.21	9.30	-35.64
O=C([O-])C1=CC=C(N2CCCN(C(=O)C3=CC=CC(C4CCOC4)=C3)CC2)[NH+]=C1	REAL300004309686	1	54	0.0	-48.72	403.56	9.32	-39.40
O=C([O-])C1=CC=C(N2CCCN(C(=O)C3=C4CCCN4N=C3)CC2)[NH+]=C1	REAL300004309687	1	47	0.0	-47.82	367.86	6.90	-40.92
COC(C)C(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004309688	1	43	0.0	-44.40	334.05	6.59	-37.81
COC1(C(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)CCCCC1	REAL300004309689	1	53	0.0	-42.72	385.59	8.06	-34.66
C[C@@H](C(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1)C1=CC=CC=C1	REAL300004309690	1	49	0.0	-46.93	378.12	9.74	-37.19
CC[C@H]1CC[C@H](C(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)CC1	REAL300004309691	1	55	0.0	-43.30	397.26	10.56	-32.74
O=C([O-])C1=CC=C(N2CCCN(C(=O)C3=CC=CC(C(F)F)=C3)CC2)[NH+]=C1	REAL300004309692	1	46	0.0	-49.30	370.98	9.30	-40.00
COC1=CC=C(F)C=C1CC(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004309693	1	50	0.0	-48.53	398.87	8.93	-39.60
CC1=C(C(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)NC2=CC=C(C)C=C21	REAL300004309694	1	53	0.0	-47.57	405.85	10.44	-37.13
CC1=C(C(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C=C(C(C)C)O1	REAL300004309695	1	52	0.0	-44.81	405.51	9.46	-35.35
CC1(C)C[C@@H]1C(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004309696	1	46	0.0	-41.69	351.56	8.70	-32.99
CC(CCC(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1)C1=CC=CC=C1	REAL300004309697	1	55	0.0	-47.40	422.86	11.33	-36.07
CC1=CC=C2C(C(=O)N3CCCN(C4=CC=C(C(=O)[O-])C=[NH+]4)CC3)=CSC2=C1	REAL300004309698	1	49	0.0	-46.73	396.66	10.51	-36.22
CCC1=CC=CC=C1CC(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004309699	1	52	0.0	-44.91	399.18	10.79	-34.12
O=C([O-])C1=CC=C(N2CCCN(C(=O)C(C3=CC=CC=C3)C3CC3)CC2)[NH+]=C1	REAL300004309700	1	53	0.0	-47.14	405.70	11.12	-36.02
CC(C(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1)C1=C(F)C=CC=C1F	REAL300004309701	1	49	0.0	-41.98	385.65	10.14	-31.84
COCC1(C(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)CCC1	REAL300004309702	1	50	0.0	-43.84	365.64	7.01	-36.83
CC1=CC(C(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)=CO1	REAL300004309703	1	43	0.0	-49.16	337.15	7.26	-41.90
CCC1=C(C(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C=CO1	REAL300004309704	1	46	0.0	-46.07	359.83	8.23	-37.84
C=CCC1(C(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)CCC1	REAL300004309705	1	50	0.0	-43.86	369.27	9.03	-34.83
CCC1(C(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)CC1	REAL300004309706	1	46	0.0	-46.04	353.80	8.29	-37.75
O=C([O-])C1=CC=C(N2CCCN(C(=O)CCC3CCOC3)CC2)[NH+]=C1	REAL300004309707	1	50	0.0	-47.79	375.11	7.75	-40.04
O=C([O-])C1=CC=C(N2CCCN(C(=O)C3=CC(C4CC4)=NO3)CC2)[NH+]=C1	REAL300004309708	1	46	0.0	-44.20	368.52	8.08	-36.12
O=C([O-])C1=CC=C(N2CCCN(C(=O)C3(CC4=CC=CC=C4F)CC3)CC2)[NH+]=C1	REAL300004309709	1	53	0.0	-48.71	402.61	10.71	-38.00
O=C([O-])C1=CC=C(N2CCCN(C(=O)CCCC3CCOCC3)CC2)[NH+]=C1	REAL300004309710	1	56	0.0	-47.17	418.98	8.88	-38.29
CCC1(C(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)CCCCC1	REAL300004309711	1	55	0.0	-44.04	386.17	9.11	-34.93
CC1(C)CCCC(C(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C1	REAL300004309712	1	55	0.0	-43.50	392.18	10.19	-33.31
CC1=CC(C=CC(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)=CC(C)=C1	REAL300004309713	1	53	0.0	-43.86	417.12	11.55	-32.31
CCOC1(C(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)CCCC1	REAL300004309714	1	53	0.0	-48.93	380.97	8.64	-40.29
CC(C)C1=C(C(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C=CO1	REAL300004309715	1	49	0.0	-45.71	374.84	8.41	-37.30
CC1(C)CCCCC1CC(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004309716	1	58	0.0	-45.29	410.72	10.41	-34.88
COCC1=CC=CC(CC(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)=C1	REAL300004309717	1	53	0.0	-47.18	418.55	9.40	-37.78
O=C([O-])C1=CC=C(N2CCCN(C(=O)C3=CC=C4C=CCCC4=C3)CC2)[NH+]=C1	REAL300004309718	1	51	0.0	-46.58	392.81	10.80	-35.78
CSC1=CC(C(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)=CC=C1F	REAL300004309719	1	47	0.0	-48.64	384.78	9.51	-39.13
CC(C)(CC(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1)C(F)(F)F	REAL300004309720	1	48	0.0	-44.12	366.65	9.06	-35.06
CC1(C(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)CCCOC1	REAL300004309721	1	50	0.0	-46.44	361.30	6.66	-39.78
CCC1(C)CC1C(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004309722	1	49	0.0	-44.37	363.15	9.55	-34.82
CS(=O)(=O)C1(C(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)CCC1	REAL300004309723	1	49	0.0	-61.17	369.97	4.74	-56.43
O=C([O-])C1=CC=C(N2CCCN(C(=O)CCC3=COC=C3)CC2)[NH+]=C1	REAL300004309724	1	46	0.0	-47.07	366.29	8.27	-38.80
CSC(C)CC(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004309725	1	46	0.0	-46.76	364.70	8.32	-38.44
CCCOC1=CC=CC(CC(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)=C1	REAL300004309726	1	56	0.0	-46.72	436.34	10.70	-36.02
CCCC(C(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1)C(C)C	REAL300004309727	1	54	0.0	-45.78	389.65	9.67	-36.11
CCC1=CC=C2OC=C(C(=O)N3CCCN(C4=CC=C(C(=O)[O-])C=[NH+]4)CC3)C2=C1	REAL300004309728	1	52	0.0	-51.47	402.44	10.20	-41.27
COC1(C(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)CCC1	REAL300004309729	1	47	0.0	-41.77	358.11	6.52	-35.25
CC1=CC2=C(C=C1C)C(C(=O)N1CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC1)CO2	REAL300004309730	1	54	0.0	-51.07	412.29	9.54	-41.53
CC(C)C1=C(C(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)OC=C1	REAL300004309731	1	49	0.0	-44.70	377.84	8.93	-35.77
CC1=CC=CC([N+](=O)[O-])=C1C(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004309732	1	48	0.0	-48.56	374.82	10.54	-38.02
CC(C)C1=CC(C(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)=NO1	REAL300004309733	1	48	0.0	-42.89	377.77	8.69	-34.20
CCC(C)CC(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004309734	1	48	0.0	-45.14	360.60	8.55	-36.59
O=C([O-])C1=CC=C(N2CCCN(C(=O)C3=CC=C(F)C(Cl)=C3)CC2)[NH+]=C1	REAL300004309735	1	43	0.0	-48.80	361.42	9.01	-39.79
CCCCC(C)C(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004309736	1	51	0.0	-40.67	384.88	9.41	-31.26
O=C([O-])C1=CC=C(N2CCCN(C(=O)CC3=CC=C(F)C=C3Cl)CC2)[NH+]=C1	REAL300004309737	1	46	0.0	-46.37	384.12	10.17	-36.20
CC1(C(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)CC1	REAL300004309738	1	43	0.0	-46.07	333.61	7.56	-38.51
CC1=C(Cl)C=CC=C1C(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004309739	1	46	0.0	-45.92	373.54	9.40	-36.52
CC1=CC(C(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)=CC(C)=C1F	REAL300004309740	1	49	0.0	-46.60	386.09	9.64	-36.96
CCC1=CC=C(C=CC(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)O1	REAL300004309741	1	50	0.0	-41.94	400.34	10.04	-31.90
O=C([O-])C1=CC=C(N2CCCN(C(=O)[C@@H]3CCCO3)CC2)[NH+]=C1	REAL300004309742	1	44	0.0	-49.91	338.12	6.80	-43.11
CC(C(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1)C1CC1	REAL300004309743	1	46	0.0	-45.48	348.94	8.37	-37.11
CCC(CC1=CC=CC=C1C)C(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004309744	1	58	0.0	-39.82	432.91	11.99	-27.83
CC(=O)NC1=CC=CC(CC(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)=C1	REAL300004309745	1	53	0.0	-52.29	419.60	8.57	-43.72
O=C([O-])C1=CC=C(N2CCCN(C(=O)C3CCCC(F)C3)CC2)[NH+]=C1	REAL300004309746	1	49	0.0	-40.48	368.07	9.08	-31.40
C=CCCN1C=C(C(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)N=N1	REAL300004309747	1	49	0.0	-44.04	390.36	7.81	-36.23
CC1(C(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)CC1F	REAL300004309748	1	43	0.0	-50.06	337.27	7.62	-42.44
C=CCC1(C(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)CCOCC1	REAL300004309749	1	54	0.0	-45.88	392.82	7.41	-38.47
CC1CCCCC1C(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004309750	1	52	0.0	-44.30	372.62	9.24	-35.06
CC1=C(Cl)C(C(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)=NN1C	REAL300004309751	1	46	0.0	-47.13	376.01	7.83	-39.30
O=C([O-])C1=CC=C(N2CCCN(C(=O)C3CC34CC4)CC2)[NH+]=C1	REAL300004309752	1	44	0.0	-45.58	341.91	9.15	-36.43
O=C([O-])C1=CC=C(N2CCCN(C(=O)C3CCC4CC4C3)CC2)[NH+]=C1	REAL300004309753	1	50	0.0	-45.43	371.39	9.31	-36.12
CC1=C(F)C=CC=C1C(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004309754	1	46	0.0	-46.87	364.82	8.99	-37.88
CC(C)(C)C1=CC=C(C(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)N=C1	REAL300004309755	1	54	0.0	-42.64	407.81	10.28	-32.36
CC1=CC(C)=C([N+](=O)[O-])C=C1C(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004309756	1	51	0.0	-46.35	401.31	10.29	-36.06
CN1N=C(CC(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C2=CC=CC=C21	REAL300004309757	1	52	0.0	-50.39	413.48	9.52	-40.87
CC1(C(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)CC1(F)F	REAL300004309758	1	43	0.0	-40.55	344.09	7.83	-32.72
O=C([O-])C1=CC=C(N2CCCN(C(=O)C3(OC4=CC=CC=C4)CC3)CC2)[NH+]=C1	REAL300004309759	1	51	0.0	-43.87	399.35	9.66	-34.21
O=C([O-])C1=CC=C(N2CCCN(C(=O)C3=NC4=CN=CC=C4C=C3)CC2)[NH+]=C1	REAL300004309760	1	47	0.0	-44.40	373.91	8.24	-36.16
CC1=C2OC=C(C(=O)N3CCCN(C4=CC=C(C(=O)[O-])C=[NH+]4)CC3)C2=CC=C1	REAL300004309761	1	49	0.0	-51.55	380.98	9.42	-42.13
O=C([O-])C1=CC=C(N2CCCN(C(=O)C3=CN4CCCC4=N3)CC2)[NH+]=C1	REAL300004309762	1	47	0.0	-45.11	365.09	9.09	-36.02
O=C([O-])C1=CC=C(N2CCCN(C(=O)C3(CF)CCC3)CC2)[NH+]=C1	REAL300004309763	1	46	0.0	-40.77	346.70	8.16	-32.61
CC1=CSC(CCCC(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)=N1	REAL300004309764	1	51	0.0	-48.17	412.97	8.96	-39.21
O=C([O-])C1=CC=C(N2CCCN(C(=O)C3=COC4=CC=C(F)C=C34)CC2)[NH+]=C1	REAL300004309765	1	46	0.0	-53.10	365.96	8.82	-44.28
CC1CCN2N=CC(C(=O)N3CCCN(C4=CC=C(C(=O)[O-])C=[NH+]4)CC3)=C2C1	REAL300004309766	1	53	0.0	-46.57	396.67	8.10	-38.47
CN1N=C(C2CC2)N=C1CC(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004309767	1	52	0.0	-58.34	407.11	9.37	-48.97
O=C([O-])C1=CC=C(N2CCCN(C(=O)C3=CC=CC4=CC=NC=C43)CC2)[NH+]=C1	REAL300004309768	1	48	0.0	-50.38	377.91	8.90	-41.48
O=C([O-])C1=CC=C(N2CCCN(C(=O)[C@@H]3CCCN3C(=O)C3CC3)CC2)[NH+]=C1	REAL300004309769	1	54	0.0	-53.28	414.78	8.67	-44.61
CC1(C(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)CCC2=CC=CC=C21	REAL300004309770	1	53	0.0	-49.44	394.82	10.48	-38.96
CC1=CC=C(C2(C(=O)N3CCCN(C4=CC=C(C(=O)[O-])C=[NH+]4)CC3)CCC2)C=C1	REAL300004309771	1	56	0.0	-44.00	415.63	11.26	-32.74
O=C([O-])C1=CC=C(N2CCCN(C(=O)C3(C4=CC=CC=C4F)CCC3)CC2)[NH+]=C1	REAL300004309772	1	53	0.0	-48.60	398.05	10.58	-38.02
O=C([O-])C1=CC=C(N2CCCN(C(=O)CN3C=CC4=CC=C(F)C=C43)CC2)[NH+]=C1	REAL300004309773	1	50	0.0	-53.57	398.09	11.41	-42.16
O=C([O-])C1=CC=C(N2CCCN(C(=O)C3CCCCC3C3CC3)CC2)[NH+]=C1	REAL300004309774	1	56	0.0	-44.62	411.81	10.61	-34.01
COCC1(CC(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)CC1	REAL300004309775	1	50	0.0	-45.10	387.87	7.62	-37.48
C=CCN1C=C(C(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)N=N1	REAL300004309776	1	46	0.0	-43.84	371.54	6.80	-37.04
O=C([O-])C1=CC=C(N2CCCN(C(=O)CC3=CC=C4OCCCC4=C3)CC2)[NH+]=C1	REAL300004309777	1	54	0.0	-47.51	417.19	10.30	-37.21
CC1CC(C)C(C(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)O1	REAL300004309778	1	50	0.0	-50.48	372.04	8.61	-41.87
CC(C)(C)N1C=NC(C(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)=N1	REAL300004309779	1	51	0.0	-49.04	395.93	9.75	-39.29
O=C([O-])C1=CC=C(N2CCCN(C(=O)CC3=C4C=CC=CN4N=C3)CC2)[NH+]=C1	REAL300004309780	1	49	0.0	-51.22	391.23	9.48	-41.74
O=C([O-])C1=CC=C(N2CCCN(C(=O)C3=NN4CCOCC4=C3)CC2)[NH+]=C1	REAL300004309781	1	48	0.0	-46.43	374.07	6.19	-40.24
O=C([O-])C1=CC=C(N2CCCN(C(=O)C3CCC4=NC=NC=C4C3)CC2)[NH+]=C1	REAL300004309782	1	51	0.0	-47.68	385.95	9.38	-38.30
O=C([O-])C1=CC=C(N2CCCN(C(=O)C3=CN(C4CCC4)N=N3)CC2)[NH+]=C1	REAL300004309783	1	49	0.0	-43.39	381.11	7.50	-35.89
CC1(CC(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)CC1(F)Cl	REAL300004309784	1	46	0.0	-42.27	374.94	9.25	-33.02
CC(C)(C)C[C@@H]1C[C@H]1C(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004309785	1	55	0.0	-45.09	408.84	10.84	-34.25
O=C([O-])C1=CC=C(N2CCCN(C(=O)C3=CC=CC=N3)CC2)[NH+]=C1	REAL300004309786	1	42	0.0	-43.59	332.79	7.88	-35.71
NS(=O)(=O)C1=CC=C(C(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)O1	REAL300004309787	1	45	0.0	-49.62	377.22	1.78	-47.84
COC1=CC(C(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)=NN1C	REAL300004309788	1	47	0.0	-47.53	365.08	5.30	-42.23
CC1(CC(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)CCCCC1	REAL300004309789	1	55	0.0	-43.22	393.45	9.91	-33.31
O=C([O-])C1=CC=C(N2CCCN(C(=O)C3CCC4=CC=CC=C4C3)CC2)[NH+]=C1	REAL300004309790	1	53	0.0	-44.05	396.15	11.39	-32.66
CC(COCC(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1)C1=CC=CC=C1	REAL300004309791	1	56	0.0	-48.91	438.48	11.09	-37.82
O=C([O-])C1=CC=C(N2CCCN(C(=O)[C@@H]3C[C@H]3C3CCC3)CC2)[NH+]=C1	REAL300004309792	1	50	0.0	-44.89	385.61	9.88	-35.01
COCCN1C=CC(C(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)=N1	REAL300004309793	1	50	0.0	-45.39	396.90	6.78	-38.61
O=C([O-])C1=CC=C(N2CCCN(C(=O)C3CCCC4=C(O)C=CC=C43)CC2)[NH+]=C1	REAL300004309794	1	54	0.0	-50.34	409.88	8.09	-42.25
CCC1CCCCC1OCC(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004309795	1	59	0.0	-45.77	436.08	11.09	-34.68
O=C([O-])C1=CC=C(N2CCCN(C(=O)C=CC3CCCCCC3)CC2)[NH+]=C1	REAL300004309796	1	56	0.0	-43.97	413.77	10.72	-33.25
O=C([O-])C1=CC=C(N2CCCN(C(=O)C3CCS(=O)(=O)N3)CC2)[NH+]=C1	REAL300004309797	1	45	0.0	-64.26	359.33	1.94	-62.32
O=C([O-])C1=CC=C(N2CCCN(C(=O)[C@@H]3C[C@@H]4C=C[C@H]3CC4)CC2)[NH+]=C1	REAL300004309798	1	51	0.0	-45.46	377.15	9.52	-35.94
CC1=NN(C(C)(C)C)C=C1C(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004309799	1	55	0.0	-48.95	425.03	8.72	-40.23
O=C([O-])C1=CC=C(N2CCCN(C(=O)C3(N4C=NN=N4)CCCCC3)CC2)[NH+]=C1	REAL300004309800	1	54	0.0	-39.39	397.31	8.49	-30.90
CC1(C)COC2=C(C(=O)N3CCCN(C4=CC=C(C(=O)[O-])C=[NH+]4)CC3)C=CC=C21	REAL300004309801	1	54	0.0	-51.23	408.76	9.42	-41.81
CN(C)C1=CC=C(C(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C=C1F	REAL300004309802	1	51	0.0	-50.00	398.53	7.96	-42.04
O=C([O-])C1=CC=C(N2CCCN(C(=O)C3=CC=CC4=C3OCCCO4)CC2)[NH+]=C1	REAL300004309803	1	52	0.0	-51.51	394.73	9.06	-42.45
CC(CC(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1)N1C=CN=C1	REAL300004309804	1	49	0.0	-48.98	381.72	9.45	-39.53
CC(C)C1=CC=C(C(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)N=C1	REAL300004309805	1	51	0.0	-42.83	391.71	9.87	-32.96
CSC1=CC=CN=C1C(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004309806	1	46	0.0	-45.42	364.97	9.10	-36.32
CCN1C=CC(CC(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)=N1	REAL300004309807	1	49	0.0	-49.04	387.04	8.30	-40.74
O=C([O-])C1=CC=C(N2CCCN(C(=O)C3CCC4(CC4(F)F)CC3)CC2)[NH+]=C1	REAL300004309808	1	53	0.0	-42.73	409.07	10.56	-32.17
O=C([O-])C1=CC=C(N2CCCN(C(=O)C3=CC=C(C(F)F)C=C3F)CC2)[NH+]=C1	REAL300004309809	1	46	0.0	-49.64	379.18	9.43	-40.21
CC1=NN(C(C)C)C=C1C(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004309810	1	52	0.0	-49.13	404.06	8.08	-41.05
O=C([O-])C1=CC=C(N2CCCN(C(=O)C3=CC=C(C(F)F)N=C3)CC2)[NH+]=C1	REAL300004309811	1	45	0.0	-48.56	367.13	7.53	-41.03
O=C([O-])C1=CC=C(N2CCCN(C(=O)C3=C4OCCOC4=CS3)CC2)[NH+]=C1	REAL300004309812	1	46	0.0	-51.96	366.64	6.17	-45.79
O=C([O-])C1=CC=C(N2CCCN(C(=O)C3=CN=CC=C3C(F)(F)F)CC2)[NH+]=C1	REAL300004309813	1	45	0.0	-47.92	368.68	7.61	-40.31
O=C([O-])C1=CC=C(N2CCCN(C(=O)C3CCCCC3N3C=CC=N3)CC2)[NH+]=C1	REAL300004309814	1	56	0.0	-51.53	421.50	9.70	-41.83
CC(C)C1CCC(C)CC1C(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004309815	1	61	0.0	-41.82	424.87	10.73	-31.09
CC1=CN(C)N=C1C(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004309816	1	46	0.0	-46.28	357.56	7.77	-38.51
O=C([O-])C1=CC=C(N2CCCN(C(=O)CC3=CN4CCCCC4=N3)CC2)[NH+]=C1	REAL300004309817	1	53	0.0	-49.83	406.48	9.99	-39.84
CC(=CC1=CC=NC=C1)C(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004309818	1	49	0.0	-49.41	386.95	8.76	-40.65
CC(=CC1=CC=CC=N1)C(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004309819	1	49	0.0	-43.23	375.79	9.42	-33.81
CC(=CC1=CC=CN=C1)C(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004309820	1	49	0.0	-44.81	386.99	8.86	-35.95
CC(=CC1=CC=CO1)C(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004309821	1	47	0.0	-43.59	361.54	8.58	-35.01
CC(C)(C)C1=CC=CC(C(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)=C1	REAL300004309822	1	55	0.0	-45.22	414.99	10.78	-34.44
O=C([O-])C1=CC=C(N2CCCN(C(=O)C3=CC=CC(C4CC4)=C3)CC2)[NH+]=C1	REAL300004309823	1	50	0.0	-47.76	381.68	10.40	-37.36
O=C([O-])C1=CC=C(N2CCCN(C(=O)C3=CC=C4OCCOC4=N3)CC2)[NH+]=C1	REAL300004309824	1	48	0.0	-43.81	376.40	6.32	-37.49
O=C([O-])C1=CC=C(N2CCCN(C(=O)CCCC3=CC=C(F)C=C3)CC2)[NH+]=C1	REAL300004309825	1	52	0.0	-50.39	407.82	11.57	-38.82
O=C([O-])C1=CC=C(N2CCCN(C(=O)CC3OCC4=CC=CC=C43)CC2)[NH+]=C1	REAL300004309826	1	51	0.0	-47.92	400.16	9.44	-38.48
COC1=CN2N=CC(C(=O)N3CCCN(C4=CC=C(C(=O)[O-])C=[NH+]4)CC3)=C2C=C1	REAL300004309827	1	50	0.0	-48.12	397.13	7.48	-40.64
O=C([O-])C1=CC=C(N2CCCN(C(=O)CCC3CCCCCC3)CC2)[NH+]=C1	REAL300004309828	1	58	0.0	-43.14	417.56	11.06	-32.08
CC1(C)CC2=CC=CC(C(=O)N3CCCN(C4=CC=C(C(=O)[O-])C=[NH+]4)CC3)=C2O1	REAL300004309829	1	54	0.0	-49.64	417.35	9.73	-39.91
O=C([O-])C1=CC=C(N2CCCN(C(=O)C3CCCS3(=O)=O)CC2)[NH+]=C1	REAL300004309830	1	46	0.0	-59.01	362.06	5.62	-53.39
CC(C(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1)C1=CC=C(Cl)C=C1	REAL300004309831	1	49	0.0	-47.33	394.19	10.18	-37.15
O=C([O-])C1=CC=C(N2CCCN(C(=O)C3CC3C3CCCC3)CC2)[NH+]=C1	REAL300004309832	1	53	0.0	-44.25	394.64	10.17	-34.08
COC(CC(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1)C(F)(F)F	REAL300004309833	1	46	0.0	-46.41	372.15	7.40	-39.01
CSCC1(CC(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)CC1	REAL300004309834	1	50	0.0	-44.26	397.83	9.70	-34.56
O=C([O-])C1=CC=C(N2CCCN(C(=O)CC3C4CC5CC(C4)CC3C5)CC2)[NH+]=C1	REAL300004309835	1	60	0.0	-43.08	417.23	11.42	-31.66
CCCC(C)(C)C(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004309836	1	51	0.0	-46.35	370.36	8.45	-37.90
C[C@H]1CC[C@H](C(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)CC1	REAL300004309837	1	52	0.0	-43.30	378.84	9.88	-33.42
O=C([O-])C1=CC=C(N2CCCN(C(=O)C3=CC4=CN=CC=C4C=C3)CC2)[NH+]=C1	REAL300004309838	1	48	0.0	-48.64	379.94	8.94	-39.70
CC(C)CN1N=CC=C1C(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004309839	1	52	0.0	-45.86	392.33	8.08	-37.78
O=C([O-])C1=CC=C(N2CCCN(C(=O)C=CC3CCCC3)CC2)[NH+]=C1	REAL300004309840	1	50	0.0	-44.15	383.64	9.68	-34.47
O=C([O-])C1=CC=C(N2CCCN(C(=O)C3CC4(CCC4)C3)CC2)[NH+]=C1	REAL300004309841	1	50	0.0	-45.03	380.86	9.51	-35.52
COC1=CC=NC(C(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)=C1	REAL300004309842	1	46	0.0	-46.11	361.67	7.16	-38.95
O=C([O-])C1=CC=C(N2CCCN(C(=O)C3CC4CC4C3)CC2)[NH+]=C1	REAL300004309843	1	47	0.0	-45.76	354.68	8.76	-37.00
CC(C)(C)N1N=NC(C(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)=N1	REAL300004309844	1	50	0.0	-46.48	392.93	6.87	-39.61
O=C([O-])C1=CC=C(N2CCCN(C(=O)CC34CCCCC3C4(F)F)CC2)[NH+]=C1	REAL300004309845	1	53	0.0	-44.44	401.51	10.30	-34.14
O=C([O-])C1=CC=C(N2CCCN(C(=O)[C@H]3CC[C@H](C4CCC4)CC3)CC2)[NH+]=C1	REAL300004309846	1	59	0.0	-46.23	428.30	11.34	-34.89
O=C([O-])C1=CC=C(N2CCCN(C(=O)C3=CN=NN3C3=CC=CC=C3)CC2)[NH+]=C1	REAL300004309847	1	49	0.0	-50.70	385.03	8.26	-42.44
CC(C)(CC(F)(F)F)C(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004309848	1	48	0.0	-46.05	361.40	8.01	-38.04
O=C([O-])C1=CC=C(N2CCCN(C(=O)C3COCC3C3=CC=CC=C3)CC2)[NH+]=C1	REAL300004309849	1	54	0.0	-47.67	404.95	8.98	-38.69
CN1N=CC(C2CC2)=C1C(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004309850	1	50	0.0	-46.80	394.91	8.31	-38.49
CC1(C)OCC2CC21C(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004309851	1	51	0.0	-44.39	378.50	7.25	-37.14
CN1C=C(C=CC(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)N=N1	REAL300004309852	1	46	0.0	-46.19	375.07	6.79	-39.40
COC1(C(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)CCC(F)(F)CC1	REAL300004309853	1	53	0.0	-43.20	391.97	7.49	-35.71
CC(=CC(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1)C(C)(C)C	REAL300004309854	1	52	0.0	-44.13	386.41	9.57	-34.56
CC1(C)CC(C(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)CC(C)(C)C1	REAL300004309855	1	61	0.0	-43.29	428.95	11.19	-32.10
O=C([O-])C1=CC=C(N2CCCN(C(=O)CN3C=C(C4CC4)C=N3)CC2)[NH+]=C1	REAL300004309856	1	50	0.0	-50.79	395.07	9.19	-41.60
O=C([O-])C1=CC=C(N2CCCN(C(=O)C3=CC=CC4=C3COCC4)CC2)[NH+]=C1	REAL300004309857	1	51	0.0	-48.41	381.52	8.34	-40.07
O=C([O-])C1=CC=C(N2CCCN(C(=O)C3CC4(CC4(F)F)C3)CC2)[NH+]=C1	REAL300004309858	1	47	0.0	-43.04	377.18	9.52	-33.52
CC1=CC(F)=CC(C)=C1C(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004309859	1	49	0.0	-44.40	387.15	9.58	-34.82
CSC(C)(C)C(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004309860	1	46	0.0	-49.84	352.06	7.56	-42.28
CN1N=CC(C2CCC2)=C1C(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004309861	1	53	0.0	-47.45	411.60	8.90	-38.55
O=C([O-])C1=CC=C(N2CCCN(C(=O)C3(N4C=NN=N4)CC3)CC2)[NH+]=C1	REAL300004309862	1	45	0.0	-45.20	361.23	7.35	-37.85
O=C([O-])C1=CC=C(N2CCCN(C(=O)C3=C4C=CNC4=NC=N3)CC2)[NH+]=C1	REAL300004309863	1	45	0.0	-47.10	354.59	8.96	-38.14
O=C([O-])C1=CC=C(N2CCCN(C(=O)C3=C4C(Cl)=CC=CN4N=C3)CC2)[NH+]=C1	REAL300004309864	1	46	0.0	-48.68	379.09	8.70	-39.98
O=C([O-])C1=CC=C(N2CCCN(C(=O)C3=C(C4=NOC=C4)OC=N3)CC2)[NH+]=C1	REAL300004309865	1	45	0.0	-50.34	362.94	6.45	-43.89
CC(C)C1=CC=CC=C1C(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004309866	1	52	0.0	-44.21	398.72	10.21	-34.00
CC(=CC(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1)C1=CC=CO1	REAL300004309867	1	47	0.0	-44.31	372.59	8.87	-35.44
COC1=CC=C([C@@H]2C[C@H]2C(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C=C1	REAL300004309868	1	54	0.0	-47.80	422.82	10.00	-37.80
COCC1=CN=CC(C(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)=C1	REAL300004309869	1	49	0.0	-48.39	382.58	6.12	-42.27
O=C([O-])C1=CC=C(N2CCCN(C(=O)C3(C(F)(F)F)CCCCC3)CC2)[NH+]=C1	REAL300004309870	1	52	0.0	-43.74	380.91	9.16	-34.58
CCCCC(C)(F)C(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004309871	1	51	0.0	-38.82	382.68	9.20	-29.62
O=C([O-])C1=CC=C(N2CCCN(C(=O)C3=COC(C4=CC=CN=C4)=N3)CC2)[NH+]=C1	REAL300004309872	1	48	0.0	-42.93	387.00	7.06	-35.87
O=C([O-])C1=CC=C(N2CCCN(C(=O)C3CCCC4CC43)CC2)[NH+]=C1	REAL300004309873	1	50	0.0	-40.82	371.30	9.66	-31.16
O=C([O-])C1=CC=C(N2CCCN(C(=O)C3=CC=C(CF)C=C3)CC2)[NH+]=C1	REAL300004309874	1	46	0.0	-45.52	362.80	9.75	-35.77
COC(C(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1)C1CCOC1	REAL300004309875	1	51	0.0	-51.79	386.92	6.34	-45.45
CC(C)(C)N1N=NC(CC(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)=N1	REAL300004309876	1	53	0.0	-50.86	416.84	7.26	-43.60
O=C([O-])C1=CC=C(N2CCCN(C(=O)C3=CC=C4COCCC4=C3)CC2)[NH+]=C1	REAL300004309877	1	51	0.0	-48.25	391.39	8.53	-39.72
O=C([O-])C1=CC=C(N2CCCN(C(=O)CCC3CC3(F)F)CC2)[NH+]=C1	REAL300004309878	1	46	0.0	-47.83	369.59	9.19	-38.64
COCCCOCCC(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004309879	1	53	0.0	-46.76	414.85	6.44	-40.32
CC1=C(CC(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)OC=C1	REAL300004309880	1	46	0.0	-47.22	364.84	8.46	-38.76
CC(C)(C(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1)N1C=CC=N1	REAL300004309881	1	49	0.0	-49.58	369.25	7.79	-41.79
O=C([O-])C1=CC=C(N2CCCN(C(=O)C3=NN4C=CC=NC4=N3)CC2)[NH+]=C1	REAL300004309882	1	44	0.0	-52.92	355.47	9.74	-43.18
O=C([O-])C1=CC=C(N2CCCN(C(=O)C3=C4C=CSC4=NC=N3)CC2)[NH+]=C1	REAL300004309883	1	44	0.0	-45.52	358.72	9.16	-36.36
CC(C)(OC1=CC=CC=C1)C(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004309884	1	53	0.0	-50.66	390.01	9.70	-40.96
CC1=CC=CC=C1C1(C(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)CCC1	REAL300004309885	1	56	0.0	-43.19	407.05	10.94	-32.25
CC1=COC=C1C(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004309886	1	43	0.0	-47.95	341.32	7.28	-40.67
O=C([O-])C1=CC=C(N2CCCN(C(=O)C3=CC4=CSC=C4S3)CC2)[NH+]=C1	REAL300004309887	1	43	0.0	-46.33	362.34	8.44	-37.89
CC1=CC=CC=C1CC(C)C(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004309888	1	55	0.0	-45.87	412.93	10.97	-34.90
CC1=C(C(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)OC(C(F)F)=C1	REAL300004309889	1	46	0.0	-44.47	372.77	8.57	-35.90
O=C([O-])C1=CC=C(N2CCCN(C(=O)C3=CC=C(C4CC4)C=C3)CC2)[NH+]=C1	REAL300004309890	1	50	0.0	-43.84	382.78	10.57	-33.27
COC(C(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1)C1CCCC1	REAL300004309891	1	53	0.0	-39.35	383.63	9.14	-30.21
CC1=CC=CC=C1[C@@H]1C[C@H]1C(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004309892	1	53	0.0	-45.82	411.08	11.20	-34.62
O=C([O-])C1=CC=C(N2CCCN(C(=O)C3CC4=CC=CC=C4CO3)CC2)[NH+]=C1	REAL300004309893	1	51	0.0	-50.51	391.63	9.78	-40.73
COC(C(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1)C1CCCCC1	REAL300004309894	1	56	0.0	-45.90	408.82	9.62	-36.28
CC(CC1=CC=CO1)C(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004309895	1	49	0.0	-41.59	380.58	8.90	-32.69
CC1CC2=CC(C(=O)N3CCCN(C4=CC=C(C(=O)[O-])C=[NH+]4)CC3)=CC=C2O1	REAL300004309896	1	51	0.0	-47.57	394.64	9.04	-38.53
CC1(C)CCC1C(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004309897	1	49	0.0	-45.24	362.75	8.50	-36.74
O=C([O-])C1=CC=C(N2CCCN(C(=O)C3CC4(C3)CCCCC4)CC2)[NH+]=C1	REAL300004309898	1	56	0.0	-45.88	409.18	10.64	-35.24
COCC1=CSC(C(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)=C1	REAL300004309899	1	47	0.0	-49.84	377.94	6.88	-42.96
CC[C@@H]1CCO[C@@H]1C(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004309900	1	50	0.0	-49.45	365.43	8.70	-40.75
CC(CC(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1)C1CCCO1	REAL300004309901	1	53	0.0	-41.00	393.45	8.36	-32.64
CC1=CC=C2OC=C(CC(=O)N3CCCN(C4=CC=C(C(=O)[O-])C=[NH+]4)CC3)C2=C1	REAL300004309902	1	52	0.0	-51.55	413.47	10.54	-41.01
COC(C(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1)C1=CC=C(F)C=C1	REAL300004309903	1	50	0.0	-48.79	396.00	9.49	-39.30
O=C([O-])C1=CC=C(N2CCCN(C(=O)C3CC4=C(Cl)C=CC=C43)CC2)[NH+]=C1	REAL300004309904	1	47	0.0	-49.24	384.99	10.50	-38.74
CC(CC(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1)C1=CC=CO1	REAL300004309905	1	49	0.0	-42.70	382.30	9.16	-33.54
O=C([O-])C1=CC=C(N2CCCN(C(=O)C3CCC4=CC=CC=C4CC3)CC2)[NH+]=C1	REAL300004309906	1	56	0.0	-46.28	416.39	11.60	-34.68
O=C([O-])C1=CC=C(N2CCCN(C(=O)CC(C3CCC3)C3CCC3)CC2)[NH+]=C1	REAL300004309907	1	59	0.0	-41.60	428.16	11.86	-29.74
CC1=CC=C(COC(C)C(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C=C1	REAL300004309908	1	56	0.0	-45.96	436.37	11.26	-34.70
CCCC(OCC)C(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004309909	1	52	0.0	-48.86	396.14	8.87	-39.99
COC1CC(C(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C1	REAL300004309910	1	47	0.0	-48.71	362.81	6.68	-42.03
O=C([O-])C1=CC=C(N2CCCN(C(=O)C3C4CC5=CC=CC=C5C43)CC2)[NH+]=C1	REAL300004309911	1	51	0.0	-44.77	398.29	11.35	-33.42
O=C([O-])C1=CC=C(N2CCCN(C(=O)C3COC4=CC(F)=CC=C4C3)CC2)[NH+]=C1	REAL300004309912	1	51	0.0	-45.09	393.17	9.63	-35.46
CCOC(C(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1)C1CC1	REAL300004309913	1	50	0.0	-47.98	381.05	8.68	-39.30
CC1=CC=CC=C1COC(C)C(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004309914	1	56	0.0	-50.84	433.14	10.94	-39.90
CCC1(C(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)CCC(F)(F)CC1	REAL300004309915	1	55	0.0	-46.20	396.85	9.26	-36.94
CN1N=CC(C(F)(F)F)=C1C(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004309916	1	46	0.0	-48.05	384.11	7.23	-40.82
CC1=CCC(C)(C(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)CC1	REAL300004309917	1	53	0.0	-46.87	383.98	9.40	-37.47
CC(C)(C)O[C@@H]1C[C@H]1C(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004309918	1	53	0.0	-44.80	405.23	8.32	-36.48
O=C([O-])C1=CC=C(N2CCCN(C(=O)C3=CSC(C(F)(F)F)=C3)CC2)[NH+]=C1	REAL300004309919	1	43	0.0	-45.16	369.67	8.59	-36.57
O=C([O-])C1=CC=C(N2CCCN(C(=O)[C@@H]3CC[C@@H](C4=CC=CC=C4)C3)CC2)[NH+]=C1	REAL300004309920	1	56	0.0	-47.72	424.35	11.80	-35.92
COCCCN1C=C(C(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C=N1	REAL300004309921	1	53	0.0	-48.91	417.80	7.03	-41.88
O=C([O-])C1=CC=C(N2CCCN(C(=O)C3=CN(C4CC4)N=C3)CC2)[NH+]=C1	REAL300004309922	1	47	0.0	-44.34	367.66	7.74	-36.60
O=C([O-])C1=CC=C(N2CCCN(C(=O)C3=C(C(F)(F)F)SC=C3)CC2)[NH+]=C1	REAL300004309923	1	43	0.0	-49.72	364.96	8.53	-41.19
CCOC1=CC=CC(C=CC(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)=C1	REAL300004309924	1	54	0.0	-48.32	424.59	10.22	-38.10
COC1=CC=C(C=CC(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C=C1	REAL300004309925	1	51	0.0	-47.18	404.01	9.19	-37.99
O=C([O-])C1=CC=C(N2CCCN(C(=O)C3=C4CCCCN4C=C3)CC2)[NH+]=C1	REAL300004309926	1	51	0.0	-45.74	383.14	9.52	-36.22
O=C([O-])C1=CC=C(N2CCCN(C(=O)C3CCC4C(C3)C4(F)F)CC2)[NH+]=C1	REAL300004309927	1	50	0.0	-46.38	378.92	9.30	-37.08
CC(F)(F)C1(C(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)CC1	REAL300004309928	1	46	0.0	-42.59	359.60	8.20	-34.39
O=C([O-])C1=CC=C(N2CCCN(C(=O)C3=CN(C4CC4)N=N3)CC2)[NH+]=C1	REAL300004309929	1	46	0.0	-44.31	364.33	7.18	-37.13
O=C([O-])C1=CC=C(N2CCCN(C(=O)COCC(F)F)CC2)[NH+]=C1	REAL300004309930	1	43	0.0	-54.54	353.26	7.04	-47.50
O=C([O-])C1=CC=C(N2CCCN(C(=O)C3=NOC4=C3COCC4)CC2)[NH+]=C1	REAL300004309931	1	47	0.0	-44.15	368.18	6.66	-37.49
CCCC1CCCC1C(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004309932	1	55	0.0	-45.58	405.84	10.29	-35.29
O=C([O-])C1=CC=C(N2CCCN(C(=O)C3=C(Cl)SC=C3)CC2)[NH+]=C1	REAL300004309933	1	40	0.0	-47.14	344.98	8.01	-39.13
CC1=NC=CN=C1C(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004309934	1	44	0.0	-47.79	352.37	5.50	-42.29
CSC1=CC(C)=C(C(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)O1	REAL300004309935	1	47	0.0	-44.32	380.60	8.65	-35.67
O=C([O-])C1=CC=C(N2CCCN(C(=O)C3=C4C=CSC4=CN=C3)CC2)[NH+]=C1	REAL300004309936	1	45	0.0	-47.14	362.14	7.61	-39.53
O=C([O-])C1=CC=C(N2CCCN(C(=O)CC3=CSC=N3)CC2)[NH+]=C1	REAL300004309937	1	42	0.0	-46.85	346.99	6.85	-40.00
CCOC1(C(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)CCOCC1	REAL300004309938	1	54	0.0	-44.17	385.95	6.10	-38.07
CC1=CC(CC(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)=CC(C)=C1	REAL300004309939	1	52	0.0	-47.34	408.51	10.71	-36.63
O=C([O-])C1=CC=C(N2CCCN(C(=O)C3C4CCCCCCC43)CC2)[NH+]=C1	REAL300004309940	1	56	0.0	-44.99	397.38	10.46	-34.53
O=C([O-])C1=CC=C(N2CCCN(C(=O)C3=CC4=NN=NN4C=C3)CC2)[NH+]=C1	REAL300004309941	1	44	0.0	-54.01	361.14	6.80	-47.21
O=C([O-])C1=CC=C(N2CCCN(C(=O)C3CCC(C4CC4)CC3)CC2)[NH+]=C1	REAL300004309942	1	56	0.0	-43.56	408.90	11.35	-32.21
O=C([O-])C1=CC=C(N2CCCN(C(=O)C3=C4SC=CC4=NC=N3)CC2)[NH+]=C1	REAL300004309943	1	44	0.0	-45.12	362.69	8.95	-36.17
CCCCCCCCC(C)C(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004309944	1	63	0.0	-45.55	468.36	12.25	-33.30
CN1N=CC(Cl)=C1C(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004309945	1	43	0.0	-47.18	362.94	6.89	-40.29
COCC(OC)C(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004309946	1	47	0.0	-49.66	362.38	5.77	-43.89
O=C([O-])C1=CC=C(N2CCCN(C(=O)C=CC3=CC=CS3)CC2)[NH+]=C1	REAL300004309947	1	44	0.0	-44.40	364.88	8.98	-35.42
O=C([O-])C1=CC=C(N2CCCN(C(=O)C3CCCC4(CC4)C3)CC2)[NH+]=C1	REAL300004309948	1	53	0.0	-43.35	389.43	10.57	-32.78
COC1=CC=CC(C(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)=C1C	REAL300004309949	1	50	0.0	-46.46	386.90	8.36	-38.10
O=C([O-])C1=CC=C(N2CCCN(C(=O)C3CC4(CC4)C3)CC2)[NH+]=C1	REAL300004309950	1	47	0.0	-45.99	361.71	9.12	-36.87
CN1C=C(CCC(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)N=N1	REAL300004309951	1	48	0.0	-49.65	383.86	6.66	-42.99
CCOCCOCCCC(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004309952	1	56	0.0	-51.03	436.66	7.56	-43.47
COC1=CC=CC(C(OC)C(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)=C1	REAL300004309953	1	54	0.0	-46.18	420.66	8.80	-37.38
CCCN1N=CC=C1C(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004309954	1	49	0.0	-46.56	380.33	7.68	-38.88
O=C([O-])C1=CC=C(N2CCCN(C(=O)[C@H]3C[C@H]4C[C@H]4C3)CC2)[NH+]=C1	REAL300004309955	1	47	0.0	-46.31	354.88	8.95	-37.36
O=C([O-])C1=CC=C(N2CCCN(C(=O)C3CCC4(CC4)CC3)CC2)[NH+]=C1	REAL300004309956	1	53	0.0	-41.47	394.72	10.33	-31.14
O=C([O-])C1=CC=C(N2CCCN(C(=O)C3CCC4=CC(F)=CC=C43)CC2)[NH+]=C1	REAL300004309957	1	50	0.0	-50.13	393.11	10.49	-39.64
CC1=CC=C([C@@H]2C[C@H]2C(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C=C1C	REAL300004309958	1	56	0.0	-43.42	430.21	12.18	-31.24
CC1=CC=CC=C1COCC(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004309959	1	53	0.0	-51.56	414.81	10.60	-40.96
CC1=CC=CC(COCC(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)=C1	REAL300004309960	1	53	0.0	-48.49	419.36	10.74	-37.75
CC1=CC=C(COCC(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C=C1	REAL300004309961	1	53	0.0	-48.41	419.36	10.75	-37.66
O=C([O-])C1=CC=C(N2CCCN(C(=O)[C@@H]3CCCC[C@H]3C(F)(F)F)CC2)[NH+]=C1	REAL300004309962	1	52	0.0	-46.59	397.92	9.74	-36.85
CC(C)C1=CC=CC(C(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)=C1	REAL300004309963	1	52	0.0	-45.80	399.02	10.35	-35.45
CCOC1(C(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)CCC1	REAL300004309964	1	50	0.0	-43.57	373.56	7.58	-35.99
CCN1N=CC(Cl)=C1C(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004309965	1	46	0.0	-47.26	384.69	7.73	-39.53
CCCCC(C(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1)C(C)C	REAL300004309966	1	57	0.0	-45.64	411.15	10.45	-35.19
CCOCCN1C=C(C(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C=N1	REAL300004309967	1	53	0.0	-47.63	418.16	7.22	-40.41
CC(=CC(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1)C1=CC=CS1	REAL300004309968	1	47	0.0	-40.41	382.98	10.09	-30.32
O=C([O-])C1=CC=C(N2CCCN(C(=O)C3=CSC=C3C(F)(F)F)CC2)[NH+]=C1	REAL300004309969	1	43	0.0	-49.48	365.47	8.51	-40.97
COCC1(C(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)CCCCC1	REAL300004309970	1	56	0.0	-42.40	398.26	8.45	-33.95
CC1(C)CC1(C(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1)C1=CC=CC=C1	REAL300004309971	1	56	0.0	-42.88	419.28	11.47	-31.41
COC1=CC=C(C(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C(O)=C1	REAL300004309972	1	48	0.0	-50.48	379.28	5.72	-44.76
COC(C(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1)C1CC1	REAL300004309973	1	47	0.0	-47.54	364.56	7.91	-39.63
CCC1CCC(C(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)O1	REAL300004309974	1	50	0.0	-49.64	381.21	8.35	-41.29
CC1OCCCC1C(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004309975	1	50	0.0	-46.26	374.20	7.14	-39.12
COC1CCCC(CC(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C1	REAL300004309976	1	56	0.0	-44.92	417.98	8.65	-36.27
O=C([O-])C1=CC=C(N2CCCN(C(=O)CC3CC(F)(F)C3)CC2)[NH+]=C1	REAL300004309977	1	46	0.0	-49.60	365.31	8.76	-40.84
CC1=C2SC(C(=O)N3CCCN(C4=CC=C(C(=O)[O-])C=[NH+]4)CC3)=CC2=CC=C1	REAL300004309978	1	49	0.0	-47.52	391.18	10.08	-37.44
CC1CC(C(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)CO1	REAL300004309979	1	47	0.0	-44.21	352.66	6.94	-37.27
CCC(C)C(OC)C(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004309980	1	52	0.0	-49.10	389.82	8.38	-40.72
O=C([O-])C1=CC=C(N2CCCN(C(=O)CC3=CC=CC(C4CC4)=C3)CC2)[NH+]=C1	REAL300004309981	1	53	0.0	-47.88	413.37	11.61	-36.27
CC1=C(C)C=C2C(C(=O)N3CCCN(C4=CC=C(C(=O)[O-])C=[NH+]4)CC3)=COC2=C1	REAL300004309982	1	52	0.0	-50.01	406.43	10.16	-39.85
COC(C(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1)C1CCC1	REAL300004309983	1	50	0.0	-49.05	379.10	8.66	-40.39
CCOC1CC(C(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C1	REAL300004309984	1	50	0.0	-44.99	384.58	7.67	-37.32
O=C([O-])C1=CC=C(N2CCCN(C(=O)C(C3CCC3)C3CCC3)CC2)[NH+]=C1	REAL300004309985	1	56	0.0	-46.56	409.55	10.66	-35.90
O=C([O-])C1=CC=C(N2CCCN(C(=O)[C@@H]3C[C@H]4CC[C@@H]3O4)CC2)[NH+]=C1	REAL300004309986	1	48	0.0	-50.32	359.21	6.82	-43.50
CC1CCN2C=C(C(=O)N3CCCN(C4=CC=C(C(=O)[O-])C=[NH+]4)CC3)N=C2C1	REAL300004309987	1	53	0.0	-43.43	403.64	10.26	-33.17
O=C([O-])C1=CC=C(N2CCCN(C(=O)[C@@H]3C[C@H]3C3CCOCC3)CC2)[NH+]=C1	REAL300004309988	1	54	0.0	-45.26	408.96	8.90	-36.36
CCC(CC(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1)C(C)(C)C	REAL300004309989	1	57	0.0	-44.17	401.40	9.56	-34.61
CCC1=CC=C(F)C=C1C(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004309990	1	49	0.0	-44.14	383.92	9.84	-34.30
COCC1=C(C(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C=CS1	REAL300004309991	1	47	0.0	-45.44	381.76	7.25	-38.19
CN1C=CC2=CC=C(C(=O)N3CCCN(C4=CC=C(C(=O)[O-])C=[NH+]4)CC3)C=C21	REAL300004309992	1	50	0.0	-47.50	393.88	10.05	-37.45
O=C([O-])C1=CC=C(N2CCCN(C(=O)C3(C4CCCCO4)CCC3)CC2)[NH+]=C1	REAL300004309993	1	57	0.0	-45.57	411.56	9.17	-36.40
CNC1=NC(C)=CC(C(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)=N1	REAL300004309994	1	49	0.0	-44.61	385.21	8.87	-35.74
CN1C=C(C(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)N=N1	REAL300004309995	1	42	0.0	-45.07	334.48	5.62	-39.45
COC1=CC2=C(C=C1C(=O)N1CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC1)OCO2	REAL300004309996	1	50	0.0	-47.98	394.37	7.14	-40.84
O=C([O-])C1=CC=C(N2CCCN(C(=O)C=CC3=CC=C(Cl)S3)CC2)[NH+]=C1	REAL300004309997	1	44	0.0	-44.07	381.89	9.61	-34.46
O=C([O-])C1=CC=C(N2CCCN(C(=O)C3=NN(C4CCOCC4)C=C3)CC2)[NH+]=C1	REAL300004309998	1	54	0.0	-45.95	412.79	7.82	-38.13
O=C([O-])C1=CC=C(N2CCCN(C(=O)CC3CCC(F)(F)CC3)CC2)[NH+]=C1	REAL300004309999	1	52	0.0	-46.87	395.11	9.91	-36.96
CC1=CC=CC([C@@H]2C[C@H]2C(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)=C1	REAL300004310000	1	53	0.0	-47.07	413.20	11.49	-35.58
O=C([O-])C1=CC=C(N2CCCN(C(=O)C3=C(C(F)F)N=CO3)CC2)[NH+]=C1	REAL300004310001	1	42	0.0	-50.59	340.22	4.64	-45.95
O=C([O-])C1=CC=C(N2CCCN(C(=O)C3=CC=C(C(F)F)O3)CC2)[NH+]=C1	REAL300004310002	1	43	0.0	-45.28	354.61	7.99	-37.29
CC1=C2C=C(C(=O)N3CCCN(C4=CC=C(C(=O)[O-])C=[NH+]4)CC3)NC2=C(F)C=C1	REAL300004310003	1	50	0.0	-45.97	396.90	9.66	-36.31
CCOC(C(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1)C(C)C	REAL300004310004	1	52	0.0	-49.04	391.31	8.64	-40.40
CC1=CN2C=C(C(=O)N3CCCN(C4=CC=C(C(=O)[O-])C=[NH+]4)CC3)N=C2C=C1	REAL300004310005	1	49	0.0	-44.53	387.26	10.65	-33.88
O=C([O-])C1=CC=C(N2CCCN(C(=O)C3=CC=NN3CC3CCC3)CC2)[NH+]=C1	REAL300004310006	1	53	0.0	-46.15	404.30	9.15	-37.00
CC1=CC(C)=C(C(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)S1	REAL300004310007	1	46	0.0	-46.21	362.99	8.51	-37.70
O=C([O-])C1=CC=C(N2CCCN(C(=O)C34CC3CCCC4)CC2)[NH+]=C1	REAL300004310008	1	50	0.0	-45.07	363.19	8.89	-36.18
O=C([O-])C1=CC=C(N2CCCN(C(=O)C3(C(F)F)CCC3)CC2)[NH+]=C1	REAL300004310009	1	46	0.0	-43.34	354.17	8.29	-35.05
CC(C)(C(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1)C1CCCCO1	REAL300004310010	1	56	0.0	-47.53	400.90	9.17	-38.36
CC(=CC1CCC(C)CC1)C(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004310011	1	59	0.0	-45.00	434.62	11.30	-33.70
CN1N=C(C(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C2=CC=CC=C21	REAL300004310012	1	49	0.0	-47.44	387.43	9.15	-38.29
CC1OC(C)C(C(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C1C	REAL300004310013	1	53	0.0	-46.90	391.92	8.04	-38.86
O=C([O-])C1=CC=C(N2CCCN(C(=O)[C@]34CCC[C@H]3OCC4)CC2)[NH+]=C1	REAL300004310014	1	51	0.0	-48.77	373.68	7.03	-41.74
O=C([O-])C1=CC=C(N2CCCN(C(=O)C3CCC3C3=CC=C(F)C=C3)CC2)[NH+]=C1	REAL300004310015	1	53	0.0	-46.95	405.92	11.18	-35.77
O=C([O-])C1=CC=C(N2CCCN(C(=O)C3=COC(C(F)F)=C3)CC2)[NH+]=C1	REAL300004310016	1	43	0.0	-51.18	349.83	7.51	-43.67
O=C([O-])C1=CC=C(N2CCCN(C(=O)C3CC(C4CC4)C3)CC2)[NH+]=C1	REAL300004310017	1	50	0.0	-45.44	383.57	9.78	-35.66
CSCCCCCCC(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004310018	1	55	0.0	-46.89	434.88	10.88	-36.01
CCOC(C)(C)C(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004310019	1	49	0.0	-50.52	362.68	7.44	-43.08
O=C([O-])C1=CC=C(N2CCCN(C(=O)[C@@H]3C[C@H]3C3=CSC=C3)CC2)[NH+]=C1	REAL300004310020	1	47	0.0	-45.64	384.05	9.65	-35.99
CCOC1=CC=CC(CCC(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)=C1	REAL300004310021	1	56	0.0	-47.07	436.92	10.54	-36.53
CC1C(C(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C1C1CC1	REAL300004310022	1	50	0.0	-41.93	383.66	10.22	-31.71
O=C([O-])C1=CC=C(N2CCCN(C(=O)C3CCCC34CC4)CC2)[NH+]=C1	REAL300004310023	1	50	0.0	-45.48	367.80	9.82	-35.66
CC1(C(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)COC2=CC=CC=C2O1	REAL300004310024	1	52	0.0	-48.41	398.59	8.96	-39.45
O=C([O-])C1=CC=C(N2CCCN(C(=O)CC3CC4=CC=CC=C4O3)CC2)[NH+]=C1	REAL300004310025	1	51	0.0	-50.82	400.64	9.54	-41.28
CC1(C(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)CC2CCC1C2	REAL300004310026	1	53	0.0	-41.28	372.53	9.39	-31.89
CC1(C(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)CCC(F)(F)CC1	REAL300004310027	1	52	0.0	-48.19	379.53	9.00	-39.19
O=C([O-])C1=CC=C(N2CCCN(C(=O)[C@@H]3CCCC[C@@H]3C(F)(F)F)CC2)[NH+]=C1	REAL300004310028	1	52	0.0	-43.39	382.83	9.42	-33.97
CC1=CC(C)=C(C=CC(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C=C1C	REAL300004310029	1	56	0.0	-43.69	430.25	11.96	-31.73
O=C([O-])C1=CC=C(N2CCCN(C(=O)C=CC3=CC=C4NC=CC4=C3)CC2)[NH+]=C1	REAL300004310030	1	51	0.0	-46.92	405.64	10.27	-36.65
O=C([O-])C1=CC=C(N2CCCN(C(=O)C3=CN(CC4CCCC4)N=C3)CC2)[NH+]=C1	REAL300004310031	1	56	0.0	-46.50	427.76	9.88	-36.62
COCCN1C=C(C(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C=N1	REAL300004310032	1	50	0.0	-47.75	396.30	6.25	-41.50
CC1=CC=CC(COC(C)C(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)=C1	REAL300004310033	1	56	0.0	-50.79	438.37	10.92	-39.87
CC1(C)[C@H](C(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)[C@H]1C1=CC=CC=C1	REAL300004310034	1	56	0.0	-46.76	420.30	12.15	-34.61
COC1=CC(C)=CC(C(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)=C1C	REAL300004310035	1	53	0.0	-46.22	408.30	9.05	-37.17
COCCN1N=CC(C(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)=C1C	REAL300004310036	1	53	0.0	-46.16	416.67	6.50	-39.66
O=C([O-])C1=CC=C(N2CCCN(C(=O)C3=CC=CN=N3)CC2)[NH+]=C1	REAL300004310037	1	41	0.0	-43.90	326.39	6.36	-37.54
O=C([O-])C1=CC=C(N2CCCN(C(=O)CC3(C4=CC=CC=C4)CC3)CC2)[NH+]=C1	REAL300004310038	1	53	0.0	-46.55	412.75	11.45	-35.10
CCC1=C2C=C(C(=O)N3CCCN(C4=CC=C(C(=O)[O-])C=[NH+]4)CC3)NC2=CC=C1	REAL300004310039	1	53	0.0	-47.57	412.10	10.37	-37.20
CC1CC(C(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C(C)O1	REAL300004310040	1	50	0.0	-48.71	372.29	7.53	-41.18
O=C([O-])C1=CC=C(N2CCCN(C(=O)C3CC4CC3C3CC34)CC2)[NH+]=C1	REAL300004310041	1	51	0.0	-46.63	372.48	9.79	-36.84
O=C([O-])C1=CC=C(N2CCCN(C(=O)C3CC4=CC=C(Cl)C=C43)CC2)[NH+]=C1	REAL300004310042	1	47	0.0	-41.68	380.68	10.25	-31.43
CCN1C=C(C(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C(C)=N1	REAL300004310043	1	49	0.0	-51.85	376.64	7.31	-44.54
O=C([O-])C1=CC=C(N2CCCN(C(=O)C3=CN=CC(C(F)F)=C3)CC2)[NH+]=C1	REAL300004310044	1	45	0.0	-50.72	361.69	7.33	-43.39
O=C([O-])C1=CC=C(N2CCCN(C(=O)CN3C=CC=CC3=O)CC2)[NH+]=C1	REAL300004310045	1	46	0.0	-52.96	367.66	8.23	-44.73
O=C([O-])C1=CC=C(N2CCCN(C(=O)C3=C4C=NNC4=CC=C3)CC2)[NH+]=C1	REAL300004310046	1	46	0.0	-49.59	365.35	7.08	-42.51
O=C([O-])C1=CC=C(N2CCCN(C(=O)CCN3C=C(Cl)C=N3)CC2)[NH+]=C1	REAL300004310047	1	46	0.0	-45.59	385.14	7.86	-37.73
CC1=C(C(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C=CN1	REAL300004310048	1	44	0.0	-46.12	342.17	7.09	-39.03
O=C([O-])C1=CC=C(N2CCCN(C(=O)C=C3CCC3)CC2)[NH+]=C1	REAL300004310049	1	44	0.0	-43.89	343.91	8.37	-35.52
CN1N=C(C(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C=C1C1CC1	REAL300004310050	1	50	0.0	-45.82	392.19	8.84	-36.98
O=C([O-])C1=CC=C(N2CCCN(C(=O)C3=CC=CC4=CC=CN=C43)CC2)[NH+]=C1	REAL300004310051	1	48	0.0	-54.11	372.06	8.95	-45.16
O=C([O-])C1=CC=C(N2CCCN(C(=O)CCN3C=CC=N3)CC2)[NH+]=C1	REAL300004310052	1	46	0.0	-45.87	368.06	7.35	-38.52
O=C([O-])C1=CC=C(N2CCCN(C(=O)CC3=CC=CN=C3)CC2)[NH+]=C1	REAL300004310053	1	45	0.0	-49.90	360.51	7.59	-42.31
O=C([O-])C1=CC=C(N2CCCN(C(=O)CCC3=CC=NC=C3)CC2)[NH+]=C1	REAL300004310054	1	48	0.0	-45.28	379.76	8.70	-36.58
O=C([O-])C1=CC=C(N2CCCN(C(=O)C3=CC=CC4=CN=CC=C43)CC2)[NH+]=C1	REAL300004310055	1	48	0.0	-49.02	381.13	8.84	-40.18
CN1C=C(CC(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C=N1	REAL300004310056	1	46	0.0	-51.99	366.96	7.30	-44.69
CN(C)C1=CC(C(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)=CC=N1	REAL300004310057	1	50	0.0	-49.39	383.55	8.03	-41.36
O=C([O-])C1=CC=C(N2CCCN(C(=O)CC3=CC=CN=C3)CC2)[NH+]=C1	REAL300004310058	1	45	0.0	-49.90	360.51	7.59	-42.31
CN1C=NC(C(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)=C1	REAL300004310059	1	43	0.0	-44.73	340.09	8.84	-35.89
CN1C=NC=C1C(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004310060	1	43	0.0	-47.21	336.25	7.53	-39.68
CC1=NC(C(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)=CN1	REAL300004310061	1	43	0.0	-44.03	340.40	6.89	-37.14
CN1C=NC2=CC(C(=O)N3CCCN(C4=CC=C(C(=O)[O-])C=[NH+]4)CC3)=CC=C21	REAL300004310062	1	49	0.0	-48.20	386.02	9.75	-38.45
O=C([O-])C1=CC=C(N2CCCN(C(=O)CCC3=CC=NC=N3)CC2)[NH+]=C1	REAL300004310063	1	47	0.0	-46.87	374.74	8.34	-38.53
CN1N=CC=C1COCC(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004310064	1	50	0.0	-53.57	398.80	7.76	-45.81
O=C([O-])C1=CC=C(N2CCCN(C(=O)CCC3=CC=CC=N3)CC2)[NH+]=C1	REAL300004310065	1	48	0.0	-43.14	379.06	8.71	-34.43
CC1=CC(=O)N(CC(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C=C1	REAL300004310066	1	49	0.0	-55.90	389.10	8.89	-47.01
O=C([O-])C1=CC=C(N2CCCN(C(=O)CC3=CC4=NNC=C4C=C3)CC2)[NH+]=C1	REAL300004310067	1	49	0.0	-53.95	391.94	8.09	-45.86
CC(C)CN1C=C(C(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C=N1	REAL300004310068	1	52	0.0	-46.31	395.33	8.30	-38.01
O=C([O-])C1=CC=C(N2CCCN(C(=O)C3CC[NH+](C4CC4)CC3)CC2)N=C1	REAL300004310069	0	55	0.0	-75.43	408.33	9.83	-65.60
CC(C)(C(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1)C1=CC=CN=C1	REAL300004310070	1	51	0.0	-41.69	379.67	8.58	-33.11
O=C([O-])C1=CC=C(N2CCCN(C(=O)C3=CC=NC4=CC=NC=C43)CC2)[NH+]=C1	REAL300004310071	1	47	0.0	-51.22	373.03	7.03	-44.19
CCOC(C(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1)C1CCOC1	REAL300004310072	1	54	0.0	-51.70	408.78	7.29	-44.41
CC(C(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1)C(C)C(C)(C)C	REAL300004310073	1	57	0.0	-44.99	398.08	9.31	-35.68
COC1=CC=CC(C(C)(C)C(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)=C1	REAL300004310074	1	56	0.0	-44.23	415.98	9.53	-34.70
CC(C)(C)CC1=CC=C(C(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C=C1	REAL300004310075	1	58	0.0	-43.15	431.29	11.94	-31.21
CCOC1COCCC1CC(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004310076	1	57	0.0	-44.75	430.12	7.31	-37.44
CCC1CCCCC1C(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004310077	1	55	0.0	-45.13	398.81	9.97	-35.16
CCOC1CC2(CC2C(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C1	REAL300004310078	1	54	0.0	-45.78	416.46	9.17	-36.61
O=C([O-])C1=CC=C(N2CCCN(C(=O)C3=CN(C(F)F)N=C3)CC2)[NH+]=C1	REAL300004310079	1	43	0.0	-49.07	354.46	6.51	-42.56
O=C([O-])C1=CC=C(N2CCCN(C(=O)C3=CC(C(F)(F)F)=NC=N3)CC2)[NH+]=C1	REAL300004310080	1	44	0.0	-45.25	367.89	8.71	-36.54
CCCC1=CC=C(C(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)S1	REAL300004310081	1	49	0.0	-47.02	388.97	9.41	-37.61
CCOCCCCCC(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004310082	1	55	0.0	-48.24	424.17	8.90	-39.34
O=C([O-])C1=CC=C(N2CCCN(C(=O)CCCOC3CCOCC3)CC2)[NH+]=C1	REAL300004310083	1	57	0.0	-47.76	433.59	7.77	-39.99
CCN1C=C(C(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C(C2CC2)=N1	REAL300004310084	1	53	0.0	-52.54	406.67	9.00	-43.54
CSC1=CC(C(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)=CO1	REAL300004310085	1	44	0.0	-50.08	359.71	7.65	-42.43
O=C([O-])C1=CC=C(N2CCCN(C(=O)C3=CN=C4C=CC=CN34)CC2)[NH+]=C1	REAL300004310086	1	46	0.0	-49.41	361.78	8.69	-40.72
CCN1CCOCC1C(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004310087	1	52	0.0	-46.19	386.00	4.85	-41.34
CC1=CC=C(C(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C(C2CC2)=N1	REAL300004310088	1	52	0.0	-47.41	404.52	9.64	-37.77
O=C([O-])C1=CC=C(N2CCCN(C(=O)C3=CN=C4CCCCN34)CC2)[NH+]=C1	REAL300004310089	1	50	0.0	-46.82	381.18	8.32	-38.50
O=C([O-])C1=CC=C(N2CCCN(C(=O)C3CCC[N@@H+]3C3CC3)CC2)N=C1	REAL300004310090	0	52	0.0	-74.70	383.93	9.07	-65.63
O=C([O-])C1=CC=C(N2CCCN(C(=O)C3CCC[N@H+]3C3CC3)CC2)N=C1	REAL300004310090	1	52	0.0	-69.44	387.58	9.53	-59.91
CCCC(C(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1)C1=CC=CC=N1	REAL300004310091	1	54	0.0	-42.00	410.83	9.71	-32.29
CN1N=NC2=C(C(=O)N3CCCN(C4=CC=C(C(=O)[O-])C=[NH+]4)CC3)C=CN=C21	REAL300004310092	1	47	0.0	-58.42	377.89	6.23	-52.19
O=C([O-])C1=CC=C(N2CCCN(C(=O)C3(C4=CC=CN=C4)CCCC3)CC2)[NH+]=C1	REAL300004310093	1	55	0.0	-45.93	403.94	9.83	-36.10
O=C([O-])C1=CC=C(N2CCCN(C(=O)C3CCC4=CC=CN=C43)CC2)[NH+]=C1	REAL300004310094	1	49	0.0	-38.91	379.08	9.06	-29.85
CC1=NC=C2CCC(C(=O)N3CCCN(C4=CC=C(C(=O)[O-])C=[NH+]4)CC3)CN21	REAL300004310095	1	53	0.0	-50.17	396.05	9.65	-40.52
CC(CC1=CNC=N1)C(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004310096	1	49	0.0	-43.11	380.88	8.35	-34.76
O=C([O-])C1=CC=C(N2CCCN(C(=O)C3=CN=C4CCCN34)CC2)[NH+]=C1	REAL300004310097	1	47	0.0	-53.25	357.94	8.04	-45.21
CC(CCC1=CC=C(F)C=C1)C(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004310098	1	55	0.0	-49.65	424.96	11.36	-38.29
CC(C)(CC(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1)C1=CC=C(F)C=C1	REAL300004310099	1	55	0.0	-44.80	415.27	11.32	-33.48
COCC1=CC=C(C(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C=C1F	REAL300004310100	1	50	0.0	-46.14	390.93	8.25	-37.89
O=C([O-])C1=CC=C(N2CCCN(C(=O)C3CCC34CCOCC4)CC2)[NH+]=C1	REAL300004310101	1	54	0.0	-45.96	386.45	7.97	-37.99
CCOC(C(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1)C1CCOCC1	REAL300004310102	1	57	0.0	-51.43	423.03	8.07	-43.36
CCOC(C(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1)C1CCCC1	REAL300004310103	1	56	0.0	-47.88	420.23	9.94	-37.94
CC1CC1C1CC1C(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004310104	1	50	0.0	-42.96	390.01	10.40	-32.56
CC1(C)CC2=CC=C(C(=O)N3CCCN(C4=CC=C(C(=O)[O-])C=[NH+]4)CC3)C=C2O1	REAL300004310105	1	54	0.0	-47.23	412.21	10.17	-37.06
CCN1N=CC(C(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)=C1C	REAL300004310106	1	49	0.0	-45.86	383.00	7.45	-38.41
O=C([O-])C1=CC=C(N2CCCN(C(=O)C3=CN(CC4CC4)N=C3)CC2)[NH+]=C1	REAL300004310107	1	50	0.0	-44.47	391.19	9.13	-35.34
O=C([O-])C1=CC=C(N2CCCN(C(=O)[C@@H]3OC[C@@H]4CCC[C@@H]43)CC2)[NH+]=C1	REAL300004310108	1	51	0.0	-44.50	378.60	8.79	-35.71
O=C([O-])C1=CC=C(N2CCCN(C(=O)C(=O)C3=CC=C(F)C=C3)CC2)[NH+]=C1	REAL300004310109	1	45	0.0	-42.54	373.48	8.79	-33.75
CC1=C(C(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C=CN1C	REAL300004310110	1	47	0.0	-46.12	362.73	8.74	-37.38
CN1N=NC(C(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)=N1	REAL300004310111	1	41	0.0	-47.39	331.20	4.80	-42.59
O=C([O-])C1=CC=C(N2CCCN(C(=O)C3=CN=C(C4CC4)O3)CC2)[NH+]=C1	REAL300004310112	1	46	0.0	-45.33	370.79	5.93	-39.40
CC1=NC=C(CC(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)O1	REAL300004310113	1	45	0.0	-50.41	360.89	5.28	-45.13
CCC1CCCC1(C)C(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004310114	1	55	0.0	-45.74	391.42	9.74	-36.00
O=C([O-])C1=CC=C(N2CCCN(C(=O)[C@]3(C4=CC=CC=C4)C[C@@H](F)C3)CC2)[NH+]=C1	REAL300004310115	1	53	0.0	-42.35	399.02	10.68	-31.67
CC1=CC(C)=C(CC(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)S1	REAL300004310116	1	49	0.0	-45.04	393.99	10.15	-34.89
CCN1N=CC(C(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)=C1C1CC1	REAL300004310117	1	53	0.0	-45.01	406.40	8.78	-36.23
CC1=COC(C(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)=C1	REAL300004310118	1	43	0.0	-45.43	341.90	7.60	-37.83
O=C([O-])C1=CC=C(N2CCCN(C(=O)C=CC3=CC=CC=C3F)CC2)[NH+]=C1	REAL300004310119	1	47	0.0	-49.49	380.17	9.94	-39.55
O=C([O-])C1=CC=C(N2CCCN(C(=O)C=CC3=CC=C4OCOC4=C3)CC2)[NH+]=C1	REAL300004310120	1	50	0.0	-48.56	400.36	8.91	-39.65
O=C([O-])C1=CC=C(N2CCCN(C(=O)C=CC3=CC=C(F)C=C3)CC2)[NH+]=C1	REAL300004310121	1	47	0.0	-46.51	381.00	9.94	-36.57
CC1(C(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)OCCC2=CC=CC=C21	REAL300004310122	1	54	0.0	-45.53	405.29	9.29	-36.24
CCCC(CC)C(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004310123	1	51	0.0	-45.96	374.58	8.74	-37.22
O=C([O-])C1=CC=C(N2CCCN(C(=O)C3C4(CC4)C34CC4)CC2)[NH+]=C1	REAL300004310124	1	48	0.0	-46.08	379.32	10.21	-35.87
CC(C)(C)C12CC(C(=O)N3CCCN(C4=CC=C(C(=O)[O-])C=[NH+]4)CC3)(C1)C2	REAL300004310125	1	56	0.0	-42.68	416.24	10.63	-32.05
O=C([O-])C1=CC=C(N2CCCN(C(=O)C3=C(C(F)F)C=CS3)CC2)[NH+]=C1	REAL300004310126	1	43	0.0	-48.41	364.95	8.37	-40.04
CC1(C)CCC(CC(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)OC1	REAL300004310127	1	56	0.0	-46.64	416.57	9.39	-37.25
CC(C)(CC(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1)CC(F)F	REAL300004310128	1	51	0.0	-45.80	383.43	9.01	-36.79
O=C([O-])C1=CC=C(N2CCCN(C(=O)CN3CCCCS3(=O)=O)CC2)[NH+]=C1	REAL300004310129	1	51	0.0	-52.96	400.97	5.34	-47.62
O=C([O-])C1=CC=C(N2CCCN(C(=O)C3CCC=CCC3)CC2)[NH+]=C1	REAL300004310130	1	50	0.0	-43.86	370.17	9.43	-34.43
CC1=C(C(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C2=CNN=C2C=C1	REAL300004310131	1	49	0.0	-48.89	390.08	7.89	-41.00
O=C([O-])C1=CC=C(N2CCCN(C(=O)C3CCOC4=C(F)C=CC=C43)CC2)[NH+]=C1	REAL300004310132	1	51	0.0	-49.52	394.55	9.28	-40.24
CCC(CC1=CC=CC(C)=C1)C(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004310133	1	58	0.0	-40.86	435.31	11.87	-28.99
CC(C)(C)OC1=CC=CC(C(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)=C1	REAL300004310134	1	56	0.0	-49.22	418.83	9.60	-39.62
CC1=CC=C([N+](=O)[O-])C(C)=C1C(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004310135	1	51	0.0	-47.49	404.00	10.09	-37.40
CC1(C(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)CC(F)(F)C1	REAL300004310136	1	46	0.0	-47.73	353.68	8.01	-39.72
CC(C)OC1(C(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)CCC1	REAL300004310137	1	53	0.0	-43.24	389.14	9.04	-34.20
CC1=CC=C2OCC(C(=O)N3CCCN(C4=CC=C(C(=O)[O-])C=[NH+]4)CC3)=CC2=C1	REAL300004310138	1	52	0.0	-44.62	408.23	9.94	-34.68
O=C([O-])C1=CC=C(N2CCCN(C(=O)C=CC3=CSC=C3)CC2)[NH+]=C1	REAL300004310139	1	44	0.0	-43.14	364.37	9.20	-33.94
CC1(C)CCC2=C(C1)C(C(=O)N1CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC1)=NO2	REAL300004310140	1	55	0.0	-42.91	412.63	9.99	-32.92
CCC1=NN(C)C(C(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)=C1	REAL300004310141	1	49	0.0	-47.71	379.13	7.53	-40.18
O=C([O-])C1=CC=C(N2CCCN(C(=O)CC3=CSC(C4CC4)=N3)CC2)[NH+]=C1	REAL300004310142	1	49	0.0	-48.76	395.02	9.08	-39.68
CC1CCC(OCC(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)CC1	REAL300004310143	1	56	0.0	-49.15	419.38	10.22	-38.93
CC1=C(C(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C(C(F)(F)F)=CO1	REAL300004310144	1	46	0.0	-47.37	387.04	8.39	-38.98
O=C([O-])C1=CC=C(N2CCCN(C(=O)CCC3CCC4=CC=CC=C43)CC2)[NH+]=C1	REAL300004310145	1	56	0.0	-48.17	420.52	12.39	-35.78
O=C([O-])C1=CC=C(N2CCCN(C(=O)C[C@@H]3C[C@H]3C3CC3)CC2)[NH+]=C1	REAL300004310146	1	50	0.0	-46.63	383.09	10.75	-35.88
O=C([O-])C1=CC=C(N2CCCN(C(=O)C3=CC(C(F)(F)F)=CC=N3)CC2)[NH+]=C1	REAL300004310147	1	45	0.0	-45.82	370.99	8.84	-36.98
C=CC(C)(C)CC(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004310148	1	49	0.0	-43.25	367.53	8.69	-34.56
O=C([O-])C1=CC=C(N2CCCN(C(=O)COC3CC3)CC2)[NH+]=C1	REAL300004310149	1	44	0.0	-50.54	343.45	8.06	-42.48
CC1(C)COC(CCC(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C1	REAL300004310150	1	56	0.0	-45.28	417.14	9.18	-36.10
CC(C)(CC(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1)CC(F)(F)F	REAL300004310151	1	51	0.0	-47.62	387.09	9.10	-38.52
C=C(C)[C@@H]1OCC[C@@H]1C(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004310152	1	51	0.0	-48.09	374.54	8.07	-40.02
O=C([O-])C1=CC=C(N2CCCN(C(=O)CCN3C=CN=C3)CC2)[NH+]=C1	REAL300004310153	1	46	0.0	-49.21	366.04	9.09	-40.12
C[N@@H+]1CCCCC1C(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=N2)CC1	REAL300004310155	0	51	0.0	-72.28	373.58	8.72	-63.56
C[N@H+]1CCCCC1C(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=N2)CC1	REAL300004310155	1	51	0.0	-67.51	373.24	8.73	-58.78
O=C([O-])C1=CC=C(N2CCCN(C(=O)CN3CCOCC3)CC2)[NH+]=C1	REAL300004310157	1	49	0.0	-47.23	370.64	4.45	-42.78
O=C([O-])C1=CC=C(N2CCCN(C(=O)C3=NC=CC=N3)CC2)[NH+]=C1	REAL300004310158	1	41	0.0	-49.27	326.85	7.15	-42.12
O=C([O-])C1=CC=C(N2CCCN(C(=O)CC3CCC4(CCC4)CO3)CC2)[NH+]=C1	REAL300004310159	1	57	0.0	-46.62	425.59	10.04	-36.58
CC1COC(C(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C1	REAL300004310160	1	47	0.0	-49.42	358.88	7.45	-41.97
O=C([O-])C1=CC=C(N2CCCN(C(=O)[C@@H]3CCO[C@H]3C3CC3)CC2)[NH+]=C1	REAL300004310161	1	51	0.0	-45.10	382.80	8.64	-36.46
O=C([O-])C1=CC=C(N2CCCN(C(=O)C3CC4CCC(C3)S4)CC2)[NH+]=C1	REAL300004310162	1	51	0.0	-45.71	379.62	9.62	-36.09
O=C([O-])C1=CC=C(N2CCCN(C(=O)C3=CSC=C3C(F)F)CC2)[NH+]=C1	REAL300004310163	1	43	0.0	-46.01	361.16	8.21	-37.80
O=C([O-])C1=CC=C(N2CCCN(C(=O)CCCCC3=CC=CC=C3)CC2)[NH+]=C1	REAL300004310164	1	55	0.0	-46.76	428.55	11.88	-34.88
COC1(C(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)CCCC1	REAL300004310165	1	50	0.0	-42.88	371.00	7.18	-35.70
CCC1=CC(C(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)=NO1	REAL300004310166	1	45	0.0	-43.19	356.97	8.06	-35.13
CC1(C)COC(CC(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C1	REAL300004310167	1	53	0.0	-48.47	400.89	8.61	-39.86
CC1=CN2N=CC(C(=O)N3CCCN(C4=CC=C(C(=O)[O-])C=[NH+]4)CC3)=C2N=C1	REAL300004310168	1	48	0.0	-52.41	385.70	7.89	-44.52
O=C([O-])C1=CC=C(N2CCCN(C(=O)CC3CCC4(CCC4)O3)CC2)[NH+]=C1	REAL300004310169	1	54	0.0	-47.80	409.84	9.43	-38.37
C=C1CCC(C(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)CC1	REAL300004310170	1	50	0.0	-41.50	377.80	9.52	-31.98
O=C([O-])C1=CC=C(N2CCCN(C(=O)C3CCOC4(CCC4)C3)CC2)[NH+]=C1	REAL300004310171	1	54	0.0	-45.34	393.58	8.74	-36.60
O=C([O-])C1=CC=C(N2CCCN(C(=O)C3CCC=CCCC3)CC2)[NH+]=C1	REAL300004310172	1	53	0.0	-42.58	376.83	10.18	-32.40
CCN1N=C(C2CC2)C=C1C(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004310173	1	53	0.0	-47.38	409.29	9.15	-38.23
CN1N=C2CCCC2=C1C(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004310174	1	50	0.0	-48.68	390.06	8.18	-40.50
CC1=CC=C([N+](=O)[O-])C(C(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)=C1C	REAL300004310175	1	51	0.0	-50.40	406.69	10.47	-39.93
CC(C(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1)C1CCCO1	REAL300004310176	1	50	0.0	-48.73	373.84	7.62	-41.11
O=C([O-])C1=CC=C(N2CCCN(C(=O)C3=CC4=CC=CC=C4N=C3)CC2)[NH+]=C1	REAL300004310177	1	48	0.0	-48.06	373.79	8.58	-39.48
O=C([O-])C1=CC=C(N2CCCN(C(=O)C3CC4(C3)CC(F)(F)C4)CC2)[NH+]=C1	REAL300004310178	1	50	0.0	-47.42	391.60	9.77	-37.65
CCSC1=CC=CC=C1CC(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004310179	1	53	0.0	-44.77	422.42	11.44	-33.33
O=C([O-])C1=CC=C(N2CCCN(C(=O)C3(C4CC4)CC3)CC2)[NH+]=C1	REAL300004310180	1	47	0.0	-45.71	348.11	8.86	-36.85
COC1(C(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)CCSC1	REAL300004310181	1	48	0.0	-47.73	364.08	7.44	-40.29
O=C([O-])C1=CC=C(N2CCCN(C(=O)C3=CC=NN3C3CC3)CC2)[NH+]=C1	REAL300004310182	1	47	0.0	-47.80	367.02	7.86	-39.94
O=C([O-])C1=CC=C(N2CCCN(C(=O)C3(C4CC4)CCC3)CC2)[NH+]=C1	REAL300004310183	1	50	0.0	-46.88	363.04	10.15	-36.73
CC12CC3CC(C1)CC(C(=O)N1CCCN(C4=CC=C(C(=O)[O-])C=[NH+]4)CC1)(C3)C2	REAL300004310184	1	60	0.0	-44.41	411.65	11.14	-33.27
O=C([O-])C1=CC=C(N2CCCN(C(=O)C3(C4CCCCC4)CC3)CC2)[NH+]=C1	REAL300004310185	1	56	0.0	-44.65	400.94	10.49	-34.16
COC1=CC=CC2=C(C(=O)N3CCCN(C4=CC=C(C(=O)[O-])C=[NH+]4)CC3)C=NN21	REAL300004310186	1	50	0.0	-50.87	397.03	7.00	-43.87
CC1CCC2=C(C1)C(C(=O)N1CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC1)=NN2	REAL300004310187	1	53	0.0	-44.77	401.43	8.52	-36.25
CN1N=C2CCCCC2=C1C(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004310188	1	53	0.0	-47.44	410.89	8.66	-38.78
C[N@@H+]1CCCC[C@H]1C(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=N2)CC1	REAL300004310189	0	51	0.0	-71.58	373.76	8.77	-62.81
C[N@H+]1CCCC[C@H]1C(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=N2)CC1	REAL300004310189	1	51	0.0	-75.07	367.11	8.82	-66.25
CN1N=C(C(F)(F)F)C=C1C(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004310190	1	46	0.0	-47.49	376.95	7.15	-40.34
C[C@@H]1CC=CC[C@H]1C(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004310191	1	50	0.0	-42.14	374.91	9.53	-32.61
O=C([O-])C1=CC=C(N2CCCN(C(=O)CC3CC3)CC2)[NH+]=C1	REAL300004310192	1	43	0.0	-46.25	335.08	8.07	-38.18
O=C([O-])C1=CC=C(N2CCCN(C(=O)C3=CC4=C(CCOC4)NC3=O)CC2)[NH+]=C1	REAL300004310193	1	51	0.0	-44.29	391.55	5.14	-39.15
CCN1C=C(Cl)C=C1C(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004310194	1	47	0.0	-43.94	381.01	9.19	-34.75
COC1=CC(OC)=NC(C(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)=N1	REAL300004310195	1	49	0.0	-47.77	381.58	4.45	-43.32
CC1(C(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)CCCS1(=O)=O	REAL300004310196	1	49	0.0	-54.67	373.24	6.07	-48.60
CC(=O)C1=CC=C(C(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C=C1C	REAL300004310197	1	51	0.0	-52.02	397.32	9.62	-42.40
CCN1N=C(C(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C=C1C1CC1	REAL300004310198	1	53	0.0	-45.38	413.99	9.71	-35.67
N#CC1(C(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)CC2CCC1C2	REAL300004310199	1	51	0.0	-42.47	376.83	8.83	-33.64
COC1=NC=C(C=CC(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C=N1	REAL300004310200	1	49	0.0	-50.51	395.17	4.71	-45.80
N#CC1(C(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)CCC1	REAL300004310201	1	44	0.0	-45.09	345.62	7.51	-37.58
CC1=NNC2=C(C(=O)N3CCCN(C4=CC=C(C(=O)[O-])C=[NH+]4)CC3)C=CC=C12	REAL300004310202	1	49	0.0	-49.17	391.99	7.71	-41.46
O=C([O-])C1=CC=C(N2CCCN(C(=O)C3CCOC4(CCCC4)C3)CC2)[NH+]=C1	REAL300004310203	1	57	0.0	-43.48	414.57	9.11	-34.37
CCOC1C(C)C1C(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004310204	1	50	0.0	-45.08	381.48	7.83	-37.25
CC1=CC(C)=C(CC(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C(=O)N1	REAL300004310205	1	52	0.0	-53.72	408.24	7.42	-46.30
O=C([O-])C1=CC=C(N2CCCN(C(=O)C3=CC=C4NC=CC4=N3)CC2)[NH+]=C1	REAL300004310206	1	46	0.0	-45.36	362.63	7.95	-37.41
CN1C=C(C(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C(C2CCCC2)=N1	REAL300004310207	1	56	0.0	-51.40	419.84	9.01	-42.39
CCCCC1(C(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)CC1	REAL300004310208	1	52	0.0	-46.38	396.54	9.90	-36.48
O=C([O-])C1=CC=C(N2CCCN(C(=O)[C@]34C[C@H]3CCC4)CC2)[NH+]=C1	REAL300004310209	1	47	0.0	-46.31	354.56	8.75	-37.56
CN1C=NC(C=CC(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)=C1	REAL300004310210	1	47	0.0	-44.28	378.86	9.68	-34.60
O=C([O-])C1=CC=C(N2CCCN(C(=O)CC3CC=CCC3)CC2)[NH+]=C1	REAL300004310211	1	50	0.0	-46.00	376.10	9.70	-36.30
O=C([O-])C1=CC=C(N2CCCN(C(=O)C3=C(C(F)F)SC=C3)CC2)[NH+]=C1	REAL300004310212	1	43	0.0	-48.90	359.82	8.45	-40.45
O=C([O-])C1=CC=C(N2CCCN(C(=O)C[C@@H]3C[C@H]3CC3=CC=CC=C3)CC2)[NH+]=C1	REAL300004310213	1	56	0.0	-46.02	439.32	12.43	-33.59
O=C([O-])C1=CC=C(N2CCCN(C(=O)C3=CC=C(CN4C=CN=N4)O3)CC2)[NH+]=C1	REAL300004310214	1	49	0.0	-54.85	398.14	7.52	-47.33
O=C([O-])C1=CC=C(N2CCCN(C(=O)C3=CN(C4=CC=CC=N4)N=C3)CC2)[NH+]=C1	REAL300004310215	1	49	0.0	-51.04	394.23	8.91	-42.13
CC1=CC=C(CC(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C=C1Cl	REAL300004310216	1	49	0.0	-46.31	398.94	10.78	-35.53
CC1=CC(C)=NN1CCCC(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004310217	1	55	0.0	-54.19	429.73	9.35	-44.84
O=C([O-])C1=CC=C(N2CCCN(C(=O)C3=NC=CC4=CC=CN=C43)CC2)[NH+]=C1	REAL300004310218	1	47	0.0	-50.15	369.41	8.89	-41.26
CC1(CC(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)CCS(=O)(=O)N1	REAL300004310219	1	51	0.0	-57.22	394.69	3.87	-53.35
CC(C)C1CC(C(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)CCO1	REAL300004310220	1	56	0.0	-42.41	413.85	8.91	-33.50
O=C([O-])C1=CC=C(N2CCCN(C(=O)C3=CC=CC4=C3CCOC4)CC2)[NH+]=C1	REAL300004310221	1	51	0.0	-47.11	390.57	8.49	-38.62
O=C([O-])C1=CC=C(N2CCCN(C(=O)CC3CCC(C4CC4)O3)CC2)[NH+]=C1	REAL300004310222	1	54	0.0	-48.62	411.06	9.98	-38.64
O=C([O-])C1=CC=C(N2CCCN(C(=O)C3CC[C@@H]4C[C@@H]4CC3)CC2)[NH+]=C1	REAL300004310223	1	53	0.0	-46.52	389.34	10.11	-36.41
CC1(C(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C=CCC1	REAL300004310224	1	47	0.0	-40.83	349.07	8.47	-32.36
O=C([O-])C1=CC=C(N2CCCN(C(=O)C3(CCC4=CC=CC=C4)CC3)CC2)[NH+]=C1	REAL300004310225	1	56	0.0	-46.54	432.93	12.13	-34.41
COC1=CC=C(CCC(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C=N1	REAL300004310226	1	52	0.0	-46.03	411.93	7.17	-38.86
CC1(C(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)CCOC2=CC=CC=C21	REAL300004310227	1	54	0.0	-50.53	388.91	9.29	-41.24
O=C([O-])C1=CC=C(N2CCCN(C(=O)C3(C4=CC=CC=C4)CCCO3)CC2)[NH+]=C1	REAL300004310228	1	54	0.0	-38.71	410.77	10.03	-28.68
COC1=CC=C2NC=CC2=C1C(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004310229	1	51	0.0	-49.04	403.99	7.99	-41.05
CC1=CC(C)=NC(C(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)=C1	REAL300004310230	1	48	0.0	-43.27	375.90	9.10	-34.17
CC1=CC=NC=C1C=CC(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004310231	1	49	0.0	-44.60	387.05	8.99	-35.61
CC(C(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1)=C1CCC1	REAL300004310232	1	47	0.0	-45.21	367.78	9.07	-36.14
CC1=CC(F)=C(CC(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C=C1F	REAL300004310233	1	49	0.0	-48.75	396.29	10.26	-38.49
O=C([O-])C1=CC=C(N2CCCN(C(=O)C3=CNN=C3C3=COC=C3)CC2)[NH+]=C1	REAL300004310234	1	47	0.0	-53.03	370.06	6.24	-46.79
CN1C=C(C(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C(C2=COC=C2)=N1	REAL300004310235	1	50	0.0	-54.65	391.40	7.66	-46.99
COCC(C)(C)CC(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004310236	1	52	0.0	-45.85	390.47	7.50	-38.35
CC1=CN2C=CN=C2C(C(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)=C1	REAL300004310237	1	49	0.0	-43.75	377.08	10.71	-33.04
CCOC1=NC=CC(C)=C1C(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004310238	1	52	0.0	-47.96	408.10	6.65	-41.31
CNC1=C(C(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C(C)=NS1	REAL300004310239	1	47	0.0	-46.78	385.31	5.85	-40.93
O=C([O-])C1=CC=C(N2CCCN(C(=O)C3=CNN=C3C3=CC=CC=C3)CC2)[NH+]=C1	REAL300004310240	1	50	0.0	-53.02	400.20	8.49	-44.53
O=C([O-])C1=CC=C(N2CCCN(C(=O)C3=NOC(C4=CC=CS4)=C3)CC2)[NH+]=C1	REAL300004310241	1	46	0.0	-41.74	382.78	9.80	-31.94
CC(C)CC1=NC(C(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)=CS1	REAL300004310242	1	51	0.0	-42.39	402.59	9.35	-33.04
C[NH+]1CCC(C(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=N3)CC2)CC1	REAL300004310243	0	51	0.0	-76.48	377.30	8.77	-67.71
O=C([O-])C1=CC=C(N2CCCN(C(=O)CN3C=CN=C3)CC2)[NH+]=C1	REAL300004310244	1	43	0.0	-54.48	346.53	8.38	-46.10
O=C([O-])C1=CC=C(N2CCCN(C(=O)C3=CC=NC(N4C=NC=N4)=C3)CC2)[NH+]=C1	REAL300004310245	1	48	0.0	-47.14	389.64	10.19	-36.95
O=C([O-])C1=CC=C(N2CCCN(C(=O)C3=NSC=C3)CC2)[NH+]=C1	REAL300004310246	1	39	0.0	-42.99	320.89	6.82	-36.17
CC1=NOC(C(F)F)=C1C(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004310247	1	45	0.0	-49.34	374.65	7.52	-41.82
O=C([O-])C1=CC=C(N2CCCN(C(=O)C3=CC=C4N=CNC4=N3)CC2)[NH+]=C1	REAL300004310248	1	45	0.0	-48.09	358.33	8.55	-39.54
O=C([O-])C1=CC=C(N2CCCN(C(=O)C3=CC=C4N=CN=C4N3)CC2)[NH+]=C1	REAL300004310248	1	45	0.0	-55.01	365.39	7.48	-47.53
CC1=C(C)NC(=O)C(C(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)=N1	REAL300004310249	1	48	0.0	-55.41	376.00	7.17	-48.24
O=C([O-])C1=CC=C(N2CCCN(C(=O)C3CCN(C4=CC=CC=C4)C3)CC2)[NH+]=C1	REAL300004310250	1	55	0.0	-49.62	411.06	9.45	-40.17
O=C([O-])C1=CC=C(N2CCCN(C(=O)CC3C=CCCC3)CC2)[NH+]=C1	REAL300004310251	1	50	0.0	-44.80	377.86	9.56	-35.24
CC1=CC=C(CC(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C(Cl)=C1	REAL300004310252	1	49	0.0	-44.80	399.13	10.77	-34.03
O=C([O-])C1=CC=C(N2CCCN(C(=O)CC3=CC4=CC=NC=C4C=C3)CC2)[NH+]=C1	REAL300004310253	1	51	0.0	-51.17	406.69	9.85	-41.32
O=C([O-])C1=CC=C(N2CCCN(C(=O)CC3=CC4=CNN=C4C=C3)CC2)[NH+]=C1	REAL300004310254	1	49	0.0	-55.21	390.41	8.22	-46.99
O=C([O-])C1=CC=C(N2CCCN(C(=O)CC3=CC=CC(C(F)F)=C3)CC2)[NH+]=C1	REAL300004310255	1	49	0.0	-47.05	397.65	10.61	-36.44
CC1=CC=CC(CC(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)=C1Cl	REAL300004310256	1	49	0.0	-44.84	396.42	10.67	-34.17
O=C([O-])C1=CC=C(N2CCCN(C(=O)C3=CC4=NC=CN4C=C3)CC2)[NH+]=C1	REAL300004310257	1	46	0.0	-49.89	371.01	9.23	-40.66
O=C([O-])C1=CC=C(N2CCCN(C(=O)C3=CC=CC4=NC=CN43)CC2)[NH+]=C1	REAL300004310258	1	46	0.0	-49.83	372.37	8.84	-40.99
O=C([O-])C1=CC=C(N2CCCN(C(=O)C3=CN4N=NN=C4C=C3)CC2)[NH+]=C1	REAL300004310259	1	44	0.0	-52.43	357.37	7.30	-45.13
CC1=CN2C(C(=O)N3CCCN(C4=CC=C(C(=O)[O-])C=[NH+]4)CC3)=CN=C2C=C1	REAL300004310260	1	49	0.0	-49.28	383.19	9.34	-39.94
CC1=NC(C(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)=C2C=CC=CN12	REAL300004310261	1	49	0.0	-46.75	385.42	10.62	-36.13
O=C([O-])C1=CC=C(N2CCCN(C(=O)C3=NC=C4C=CC=CN43)CC2)[NH+]=C1	REAL300004310262	1	46	0.0	-45.09	363.07	9.99	-35.10
O=C([O-])C1=CC=C(N2CCCN(C(=O)C3=C4CCCCC4=NO3)CC2)[NH+]=C1	REAL300004310263	1	49	0.0	-44.11	375.21	8.45	-35.66
COCC1(C(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)CC1	REAL300004310264	1	47	0.0	-48.76	366.64	6.64	-42.12
COCC(C)(C)C(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004310265	1	49	0.0	-46.25	365.62	6.33	-39.92
CC1=CC=C2OC(C(=O)N3CCCN(C4=CC=C(C(=O)[O-])C=[NH+]4)CC3)CCC2=C1	REAL300004310266	1	54	0.0	-52.84	412.71	10.92	-41.92
CN1N=NC=C1C(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004310267	1	42	0.0	-49.23	330.80	4.74	-44.49
COC1=CC2=NC=C(C(=O)N3CCCN(C4=CC=C(C(=O)[O-])C=[NH+]4)CC3)N2C=C1	REAL300004310268	1	50	0.0	-48.85	391.44	8.01	-40.84
O=C([O-])C1=CC=C(N2CCCN(C(=O)CCC3=NOC=C3)CC2)[NH+]=C1	REAL300004310269	1	45	0.0	-47.04	360.52	7.61	-39.43
O=C([O-])C1=CC=C(N2CCCN(C(=O)CCC3=CN=CN=C3)CC2)[NH+]=C1	REAL300004310270	1	47	0.0	-45.86	374.52	8.48	-37.38
COC1=COC(C(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)=CC1=O	REAL300004310271	1	46	0.0	-58.51	366.92	6.86	-51.65
CCC1=CN=CC(C(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)=C1	REAL300004310272	1	48	0.0	-46.53	370.40	7.83	-38.70
CC1=CSC(CCC(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)=N1	REAL300004310273	1	48	0.0	-46.30	393.67	7.89	-38.41
O=C([O-])C1=CC=C(N2CCCN(C(=O)C3=CC4=CC=NC=C4N=C3)CC2)[NH+]=C1	REAL300004310274	1	47	0.0	-48.91	368.69	6.81	-42.10
CC1=CC=C(C(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)N=C1C	REAL300004310275	1	48	0.0	-43.33	371.47	8.99	-34.34
O=C([O-])C1=CC=C(N2CCCN(C(=O)C3=CC4=CC=CC(F)=C4N=C3)CC2)[NH+]=C1	REAL300004310276	1	48	0.0	-49.32	380.03	8.68	-40.64
CN1C=CC(C(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)=C1	REAL300004310277	1	44	0.0	-46.86	340.30	7.98	-38.88
O=C([O-])C1=CC=C(N2CCCN(C(=O)C3=CC=C(C4CCCC4)C=C3)CC2)[NH+]=C1	REAL300004310278	1	56	0.0	-43.36	417.40	11.64	-31.72
CC1=C(C(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C(C(F)(F)F)=NN1	REAL300004310279	1	46	0.0	-49.97	381.31	6.31	-43.66
CCOC1=NOC(C(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)=C1	REAL300004310280	1	46	0.0	-45.25	368.43	5.03	-40.22
O=C([O-])C1=CC=C(N2CCCN(C(=O)C3CCCS3)CC2)[NH+]=C1	REAL300004310281	1	44	0.0	-44.20	343.76	7.99	-36.21
O=C([O-])C1=CC=C(N2CCCN(C(=O)C3CCC(=O)C4=CC=CN43)CC2)[NH+]=C1	REAL300004310282	1	50	0.0	-52.11	387.75	8.82	-43.29
O=C([O-])C1=CC=C(N2CCCN(C(=O)C3=CC=CC4=C3NC(=O)C=C4)CC2)[NH+]=C1	REAL300004310283	1	49	0.0	-54.83	391.63	7.63	-47.20
CC(C)C1(C)CC1C(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004310284	1	52	0.0	-44.32	377.85	9.99	-34.33
CC(O)(CC(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1)C1CC1	REAL300004310285	1	50	0.0	-44.60	369.32	7.85	-36.75
O=C([O-])C1=CC=C(N2CCCN(C(=O)CC3(O)CCC3)CC2)[NH+]=C1	REAL300004310286	1	47	0.0	-45.85	360.37	6.54	-39.31
CCC(O)C(C)C(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004310287	1	49	0.0	-43.99	372.39	5.36	-38.63
CC(C)C(C)(O)C(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004310288	1	49	0.0	-43.07	357.98	5.48	-37.59
COC1=CC=C(C(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C=C1C1CC1	REAL300004310289	1	54	0.0	-47.93	415.15	9.88	-38.05
COCC(C)CC(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004310290	1	49	0.0	-47.93	375.32	6.99	-40.94
CCOC1=NC(C)=CC=C1C(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004310291	1	52	0.0	-52.38	401.14	7.66	-44.72
CCCOC1=NC(C)=CC=C1C(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004310292	1	55	0.0	-49.72	431.18	7.92	-41.80
COCCC(C)(C)C(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004310293	1	52	0.0	-49.22	382.53	6.75	-42.47
CC(C)(C)OC1=CC=C(C(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)N=C1	REAL300004310294	1	55	0.0	-44.14	411.54	9.05	-35.09
CC1=NC=CC(CCC(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)=N1	REAL300004310295	1	50	0.0	-47.05	396.58	8.30	-38.75
O=C([O-])C1=CC=C(N2CCCN(C(=O)CCCCC3=NNN=C3)CC2)[NH+]=C1	REAL300004310296	1	51	0.0	-48.10	403.87	6.81	-41.29
CCC1=CC(C(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)=C(C)N=N1	REAL300004310297	1	50	0.0	-50.45	389.65	7.62	-42.83
O=C([O-])C1=CC=C(N2CCCN(C(=O)C3=C(C(F)(F)F)N=CO3)CC2)[NH+]=C1	REAL300004310298	1	42	0.0	-50.95	350.75	4.50	-46.45
CC(C)N1C=NC(C(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)=C1	REAL300004310299	1	49	0.0	-43.31	383.04	10.03	-33.28
C[N@H+](CCC(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=N2)CC1)C1CCCCC1	REAL300004310300	0	60	0.0	-73.84	434.14	10.56	-63.28
C[N@@H+](CCC(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=N2)CC1)C1CCCCC1	REAL300004310300	1	60	0.0	-76.07	432.42	10.89	-65.18
O=C([O-])C1=CC=C(N2CCCN(C(=O)C3COCCN3CC(F)F)CC2)[NH+]=C1	REAL300004310301	1	52	0.0	-47.05	392.68	4.75	-42.30
O=C([O-])C1=CC=C(N2CCCN(C(=O)C3=CN=CC(N4C=CN=N4)=C3)CC2)[NH+]=C1	REAL300004310302	1	48	0.0	-49.13	385.15	6.55	-42.58
O=C([O-])C1=CC=C(N2CCCN(C(=O)C3=CN=CS3)CC2)[NH+]=C1	REAL300004310303	1	39	0.0	-49.77	319.30	5.21	-44.56
CC(C)(C)C(Br)C(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004310304	1	48	0.0	-45.87	369.04	8.46	-37.41
O=C([O-])C1=CC=C(N2CCCN(C(=O)C3(O)CCCC3)CC2)[NH+]=C1	REAL300004310305	1	47	0.0	-46.15	343.34	5.75	-40.40
CC1=CC(C)=NN1CCC(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004310306	1	52	0.0	-48.56	408.24	8.54	-40.02
O=C([O-])C1=CC=C(N2CCCN(C(=O)C3=CC4=C(N3)SC=C4)CC2)[NH+]=C1	REAL300004310307	1	44	0.0	-47.16	360.02	8.07	-39.09
O=C([O-])C1=CC=C(N2CCCN(C(=O)C3=CC=C(N4C=CN=C4)N=C3)CC2)[NH+]=C1	REAL300004310309	1	49	0.0	-54.51	390.63	10.12	-44.39
O=C([O-])C1=CC=C(N2CCCN(C(=O)C3CC(=O)C3)CC2)[NH+]=C1	REAL300004310310	1	42	0.0	-50.11	332.13	6.81	-43.30
CC1=NNC=C1C(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004310311	1	43	0.0	-50.83	332.19	5.13	-45.70
CC1=NOC2=NC=C(C(=O)N3CCCN(C4=CC=C(C(=O)[O-])C=[NH+]4)CC3)C=C12	REAL300004310312	1	47	0.0	-53.35	377.49	5.76	-47.59
C[N@@H+]1CCCC1C(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=N2)CC1	REAL300004310313	0	48	0.0	-71.22	356.13	7.45	-63.77
C[N@H+]1CCCC1C(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=N2)CC1	REAL300004310313	1	48	0.0	-73.87	352.50	7.76	-66.11
CC1=NON=C1C(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004310314	1	41	0.0	-42.65	328.30	6.42	-36.23
CCCN(C)C1=CC=C(C(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C=C1	REAL300004310315	1	57	0.0	-43.77	429.46	11.04	-32.73
CC1=NOC(C2CC2)=C1C(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004310316	1	49	0.0	-45.55	386.78	9.10	-36.45
CN1N=NC2=CC(C(=O)N3CCCN(C4=CC=C(C(=O)[O-])C=[NH+]4)CC3)=CN=C21	REAL300004310317	1	47	0.0	-45.87	373.45	6.12	-39.75
CC1(CC(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)CC1	REAL300004310318	1	46	0.0	-45.31	355.11	8.58	-36.73
C#CC1=CC=C(C(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C=C1	REAL300004310319	1	45	0.0	-44.88	362.08	10.12	-34.76
CC1=NNN=C1C(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004310320	1	42	0.0	-44.63	329.73	4.93	-39.70
CC(C(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1)N1C=NC=N1	REAL300004310321	1	45	0.0	-49.58	353.22	8.53	-41.05
O=C([O-])C1=CC=C(N2CCCN(C(=O)C3=CC=CC(C4=NNC=N4)=C3)CC2)[NH+]=C1	REAL300004310322	1	49	0.0	-54.28	394.23	9.20	-45.08
CC1=CC(C(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)=C(C)C=C1Cl	REAL300004310323	1	49	0.0	-45.00	392.68	10.21	-34.79
CN1C=NC2=CC(C(=O)N3CCCN(C4=CC=C(C(=O)[O-])C=[NH+]4)CC3)=CN=C21	REAL300004310324	1	48	0.0	-46.78	377.81	8.99	-37.79
O=C([O-])C1=CC=C(N2CCCN(C(=O)CCC3=NC=CN3)CC2)[NH+]=C1	REAL300004310325	1	46	0.0	-44.79	364.25	7.14	-37.65
O=C([O-])C1=CC=C(N2CCCN(C(=O)C3=CSC(NC4CC4)=N3)CC2)[NH+]=C1	REAL300004310326	1	48	0.0	-42.55	390.95	8.28	-34.27
CCCC(OC)C(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004310327	1	49	0.0	-48.86	374.28	7.92	-40.94
CC1=NC2=CC=C(C(=O)N3CCCN(C4=CC=C(C(=O)[O-])C=[NH+]4)CC3)C=C2N1C	REAL300004310328	1	52	0.0	-52.58	407.50	9.58	-43.00
C=C(C)C(C)(C)C(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004310329	1	49	0.0	-46.30	358.62	8.08	-38.22
CC1=NN(C(C)CC(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C=C1	REAL300004310330	1	52	0.0	-47.78	403.07	8.55	-39.23
CCNC1=NC(C(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)=CS1	REAL300004310331	1	47	0.0	-42.80	381.41	7.45	-35.35
CC1=CC=C2SN=C(C(=O)N3CCCN(C4=CC=C(C(=O)[O-])C=[NH+]4)CC3)C2=C1	REAL300004310332	1	48	0.0	-43.33	388.02	9.84	-33.49
O=C([O-])C1=CC=C(N2CCCN(C(=O)CC3CCCS(=O)(=O)C3)CC2)[NH+]=C1	REAL300004310333	1	52	0.0	-56.39	402.80	5.80	-50.59
CC(C)C1CC(CC(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)CCO1	REAL300004310334	1	59	0.0	-46.39	426.23	9.36	-37.03
CCC1CC(CC(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)CCO1	REAL300004310335	1	56	0.0	-46.37	417.02	8.98	-37.39
CCC1CC(C(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)CCO1	REAL300004310336	1	53	0.0	-41.82	389.78	8.09	-33.73
NC1=NC(C2CC2)=NC=C1C(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004310337	1	50	0.0	-45.73	397.32	6.95	-38.78
O=C([O-])C1=CC=C(N2CCCN(C(=O)C3=C4CCCC4=CO3)CC2)[NH+]=C1	REAL300004310338	1	47	0.0	-45.75	364.43	8.85	-36.90
O=C([O-])C1=CC=C(N2CCCN(C(=O)C3=C4CCOCC4=CO3)CC2)[NH+]=C1	REAL300004310339	1	48	0.0	-46.56	372.70	6.85	-39.71
COC(C(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1)C1=CN(C)N=C1	REAL300004310340	1	50	0.0	-55.28	394.75	6.83	-48.45
CC(C)(C(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1)S(=O)(=O)C1CC1	REAL300004310341	1	52	0.0	-59.28	394.22	6.39	-52.89
COC1=CC(CC(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)=CC=C1O	REAL300004310342	1	51	0.0	-50.30	403.80	6.81	-43.49
CC(C)(O)C(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004310343	1	43	0.0	-44.03	328.18	4.11	-39.92
O=C([O-])C1=CC=C(N2CCCN(C(=O)CC3=CC=C(O)C(F)=C3)CC2)[NH+]=C1	REAL300004310344	1	47	0.0	-49.92	380.73	6.89	-43.03
O=C([O-])C1=CC=C(N2CCCN(C(=O)C3=CNN=C3)CC2)[NH+]=C1	REAL300004310345	1	40	0.0	-44.78	315.49	5.37	-39.41
O=C([O-])C1=CC=C(N2CCCN(C(=O)C(O)C3CCCCC3)CC2)[NH+]=C1	REAL300004310346	1	53	0.0	-45.76	388.45	7.37	-38.39
CC1CCC(CC(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)CC1	REAL300004310347	1	55	0.0	-45.29	397.80	10.17	-35.12
O=C([O-])C1=CC=C(N2CCCN(C(=O)C3=CCCCC3)CC2)[NH+]=C1	REAL300004310348	1	47	0.0	-43.21	346.13	8.41	-34.80
O=C([O-])C1=CC=C(N2CCCN(C(=O)C3=NOC(C4=CC=NC=C4)=C3)CC2)[NH+]=C1	REAL300004310349	1	48	0.0	-45.10	388.68	8.47	-36.63
CC1=NC=CC=C1C(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004310350	1	45	0.0	-47.07	354.68	7.16	-39.91
CS(=O)(=O)CC(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004310351	1	42	0.0	-63.51	345.68	3.56	-59.95
O=C([O-])C1=CC=C(N2CCCN(C(=O)CC3=CC=CC(O)=C3)CC2)[NH+]=C1	REAL300004310352	1	47	0.0	-49.72	376.71	6.52	-43.20
O=C([O-])C1=CC=C(N2CCCN(C(=O)C(O)CCC3=CC=CC=C3)CC2)[NH+]=C1	REAL300004310353	1	53	0.0	-48.84	412.18	8.74	-40.10
C#CCCCCC(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004310354	1	47	0.0	-46.83	374.42	9.38	-37.45
O=C([O-])C1=CC=C(N2CCCN(C(=O)C3=CNC=N3)CC2)[NH+]=C1	REAL300004310355	1	40	0.0	-44.49	318.99	7.05	-37.44
CC1=CN=CC(C(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)=C1	REAL300004310356	1	45	0.0	-48.07	355.16	7.33	-40.74
CC1(C(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)CCCCC1	REAL300004310357	1	52	0.0	-45.61	368.41	8.88	-36.73
CCCOC1=CC=CN=C1C(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004310358	1	52	0.0	-45.88	403.68	10.15	-35.73
O=C([O-])C1=CC=C(N2CCCN(C(=O)C3=CC=C(N4C=CN=C4)N=N3)CC2)[NH+]=C1	REAL300004310359	1	48	0.0	-46.83	386.19	9.67	-37.16
CC1=CN2C=CN=C(C(=O)N3CCCN(C4=CC=C(C(=O)[O-])C=[NH+]4)CC3)C2=N1	REAL300004310360	1	48	0.0	-54.07	379.93	9.28	-44.79
O=C([O-])C1=CC=C(N2CCCN(C(=O)C3CC34CCOC4)CC2)[NH+]=C1	REAL300004310361	1	48	0.0	-47.70	367.73	7.24	-40.46
O=C([O-])C1=CC=C(N2CCCN(C(=O)C3(O)CCOC3)CC2)[NH+]=C1	REAL300004310362	1	45	0.0	-45.10	346.40	2.52	-42.58
CC1=NOC(C)=C1C(C)(C)C(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004310363	1	54	0.0	-40.03	386.85	8.17	-31.86
CCCC1=C(C(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C=CN1	REAL300004310364	1	50	0.0	-45.65	385.37	8.61	-37.04
O=C([O-])C1=CC=C(N2CCCN(C(=O)C3(C4=CC=CN=C4)CC3)CC2)[NH+]=C1	REAL300004310365	1	49	0.0	-45.17	384.06	8.40	-36.77
CN(C)C1=CC=CC(CCC(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)=C1	REAL300004310366	1	57	0.0	-46.50	436.34	10.71	-35.79
O=C([O-])C1=CC=C(N2CCCN(C(=O)CC3=CON=C3)CC2)[NH+]=C1	REAL300004310367	1	42	0.0	-51.35	340.66	6.77	-44.58
CC(C(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1)N(C)CC(F)(F)F	REAL300004310368	1	50	0.0	-47.46	381.75	6.33	-41.13
O=C([O-])C1=CC=C(N2CCCN(C(=O)C3=CC(F)=CC4=NNN=C43)CC2)[NH+]=C1	REAL300004310369	1	45	0.0	-51.22	359.67	5.64	-45.58
O=C([O-])C1=CC=C(N2CCCN(C(=O)C(CO)C3=CC=CC=C3)CC2)[NH+]=C1	REAL300004310370	1	50	0.0	-45.01	379.62	7.14	-37.87
C#CCCCC(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004310372	1	44	0.0	-49.11	352.93	8.60	-40.51
O=C([O-])C1=CC=C(N2CCCN(C(=O)C(O)C3=CC=C(Cl)C=C3)CC2)[NH+]=C1	REAL300004310373	1	47	0.0	-43.91	382.80	7.50	-36.41
CSCCC(O)C(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004310374	1	47	0.0	-47.50	375.51	6.17	-41.33
O=C([O-])C1=CC=C(N2CCCN(C(=O)C3=CC=C(F)C4=CC=CC=C34)CC2)[NH+]=C1	REAL300004310375	1	49	0.0	-46.57	390.34	10.62	-35.95
CC1=CC=C(C(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C(Cl)=C1	REAL300004310376	1	46	0.0	-46.88	375.74	9.63	-37.25
CC(C)CCCC(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004310377	1	51	0.0	-45.71	386.21	9.36	-36.35
O=C([O-])C1=CC=C(N2CCCN(C(=O)C3=CC=CC4=CC(O)=CC=C43)CC2)[NH+]=C1	REAL300004310378	1	50	0.0	-48.00	397.81	7.78	-40.22
CC1=CSC(C(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)=C1	REAL300004310379	1	43	0.0	-47.67	344.27	7.84	-39.83
O=C([O-])C1=CC=C(N2CCCN(C(=O)C3CC4=CC=CC=C4C3)CC2)[NH+]=C1	REAL300004310380	1	50	0.0	-47.44	385.16	10.46	-36.98
CC(C)(CO)C(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004310381	1	46	0.0	-46.50	343.37	3.92	-42.58
O=C([O-])C1=CC=C(N2CCCN(C(=O)C3CCC(C(F)(F)F)CC3)CC2)[NH+]=C1	REAL300004310382	1	52	0.0	-45.80	388.37	10.07	-35.73
CC(NS(C)(=O)=O)C(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004310383	1	47	0.0	-57.43	371.46	2.25	-55.18
CC(C)(O)CC(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004310384	1	46	0.0	-45.04	349.95	5.78	-39.26
O=C([O-])C1=CC=C(N2CCCN(C(=O)[C@H](O)C3=CC=CC=C3Cl)CC2)[NH+]=C1	REAL300004310385	1	47	0.0	-44.59	386.66	6.71	-37.88
CC1=NOC(CC(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)=C1	REAL300004310386	1	45	0.0	-53.76	355.46	8.12	-45.64
O=C([O-])C1=CC=C(N2CCCN(C(=O)CC3=CN=CN3)CC2)[NH+]=C1	REAL300004310387	1	43	0.0	-53.80	337.89	7.40	-46.40
CC(C)(C)C1=CC=C(CC(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C=C1	REAL300004310388	1	58	0.0	-47.46	440.36	11.83	-35.63
C[C@@H](OCC1=CC=CC=C1)C(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004310389	1	53	0.0	-51.56	413.54	10.34	-41.22
C=CCC(C)(C)C(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004310390	1	49	0.0	-46.13	363.84	8.30	-37.83
O=C([O-])C1=CC=C(N2CCCN(C(=O)C3CCC(O)CC3)CC2)[NH+]=C1	REAL300004310391	1	50	0.0	-42.40	376.68	5.77	-36.63
CC1=CC(C(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)=C(C(F)(F)F)O1	REAL300004310392	1	46	0.0	-48.94	380.11	8.63	-40.31
CN1N=CC(C(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)=N1	REAL300004310393	1	42	0.0	-46.04	335.36	5.33	-40.71
CC1=C2C(=NN1)N=C(C)C=C2C(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004310394	1	51	0.0	-53.35	401.21	7.55	-45.80
O=C([O-])C1=CC=C(N2CCCN(C(=O)C3=CC(C(F)(F)F)=NN3)CC2)[NH+]=C1	REAL300004310395	1	43	0.0	-49.22	355.03	6.46	-42.76
CC1=CC=CN2C=C(CC(=O)N3CCCN(C4=CC=C(C(=O)[O-])C=[NH+]4)CC3)N=C12	REAL300004310396	1	52	0.0	-55.01	406.09	11.15	-43.86
CC1=CC(C(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)=CS1	REAL300004310399	1	43	0.0	-45.62	350.98	8.21	-37.41
CC(C)(C(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1)N1CCOCC1	REAL300004310400	1	55	0.0	-44.02	388.81	7.01	-37.01
O=C([O-])C1=CC=C(N2CCCN(C(=O)C3CC4COCC(C3)C4=O)CC2)[NH+]=C1	REAL300004310401	1	53	0.0	-51.60	392.05	7.26	-44.34
C=CC(C)(C)C(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004310402	1	46	0.0	-46.80	342.11	7.53	-39.27
O=C([O-])C1=CC=C(N2CCCN(C(=O)C3=CCCCCC3)CC2)[NH+]=C1	REAL300004310403	1	50	0.0	-42.50	372.22	9.45	-33.05
C[C@@H](C(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=N2)CC1)[NH+](C)C	REAL300004310404	0	47	0.0	-69.86	351.95	7.26	-62.60
C[N@@H+]1CCC[C@@H]1C(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=N2)CC1	REAL300004310405	0	48	0.0	-69.72	352.53	7.74	-61.98
C[N@H+]1CCC[C@@H]1C(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=N2)CC1	REAL300004310405	1	48	0.0	-69.84	356.06	7.98	-61.86
CCC(C)=CC(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004310406	1	46	0.0	-44.29	353.55	8.66	-35.63
CC(C)(O)C(O)C(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004310407	1	47	0.0	-47.01	352.75	2.88	-44.13
CCC(CC)(CO)C(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004310408	1	52	0.0	-45.01	372.40	5.03	-39.98
C[C@H](C(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=N2)CC1)[NH+](C)C	REAL300004310409	0	47	0.0	-70.75	348.56	7.54	-63.21
CC1(C)CCCC1C(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004310410	1	52	0.0	-45.88	376.24	9.84	-36.04
CC1=C(C(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)N(C)N=C1	REAL300004310411	1	46	0.0	-47.83	366.93	6.99	-40.84
CSCC(C)(C)C(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004310412	1	49	0.0	-45.68	374.20	8.24	-37.44
CC(C(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1)=C1CCCC1	REAL300004310413	1	50	0.0	-44.74	373.72	9.17	-35.57
COC1(C(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)CC1	REAL300004310414	1	44	0.0	-43.35	344.39	6.35	-37.00
CC=C(C=CC(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1)CC	REAL300004310415	1	50	0.0	-44.73	387.29	9.70	-35.03
COC(C)(C)CC(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004310416	1	49	0.0	-46.33	367.40	7.60	-38.73
C[NH+](C)C1(C(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=N3)CC2)CC1	REAL300004310417	0	48	0.0	-77.56	355.60	7.70	-69.86
O=C([O-])C1=CC=C(N2CCCN(C(=O)C3CCCCS3)CC2)[NH+]=C1	REAL300004310418	1	47	0.0	-45.16	361.00	8.75	-36.41
CC1(CC(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)CCCC1	REAL300004310419	1	52	0.0	-44.40	381.85	9.61	-34.79
O=C([O-])C1=CC=C(N2CCCN(C(=O)C3=CSC(=O)N3)CC2)[NH+]=C1	REAL300004310420	1	40	0.0	-49.49	340.10	4.35	-45.14
CCC(C)(OC)C(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004310421	1	49	0.0	-45.15	355.24	7.22	-37.93
CC(C)(C(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1)C1CC1	REAL300004310422	1	49	0.0	-46.05	359.44	8.31	-37.74
COC(C(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1)C(C)C	REAL300004310423	1	49	0.0	-49.18	369.45	7.69	-41.49
CCC(C)(C)C(O)C(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004310424	1	52	0.0	-45.71	372.61	6.76	-38.95
CC1CC1CC(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004310425	1	46	0.0	-43.44	353.74	8.87	-34.57
CSC1(C(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)CCC1	REAL300004310426	1	47	0.0	-43.38	367.36	8.45	-34.93
C=CC(C)(CC)C(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004310427	1	49	0.0	-41.45	357.01	8.21	-33.24
CSC1(C(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)CC1	REAL300004310428	1	44	0.0	-43.48	357.69	8.16	-35.32
O=C([O-])C1=CC=C(N2CCCN(C(=O)C(O)C3CCC3)CC2)[NH+]=C1	REAL300004310429	1	47	0.0	-41.48	355.92	6.76	-34.72
COC(CC(C)C)C(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004310430	1	52	0.0	-48.85	391.69	8.42	-40.43
CC1=CC(C(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)=NS1	REAL300004310431	1	42	0.0	-42.81	343.55	7.51	-35.30
CCC1=NOC=C1C(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004310432	1	45	0.0	-50.31	356.11	7.54	-42.77
CCN1N=NC=C1C(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004310433	1	45	0.0	-48.68	352.36	5.60	-43.08
CC1=COC(C(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)=C1C	REAL300004310434	1	46	0.0	-44.72	359.18	8.27	-36.45
CC1(C)CCC(C(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C1	REAL300004310435	1	52	0.0	-43.30	381.59	9.84	-33.46
CC1CCC(=CC(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C1	REAL300004310436	1	50	0.0	-43.34	381.25	9.62	-33.72
C=C1CC(C)(C(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C1	REAL300004310437	1	47	0.0	-46.20	358.44	8.44	-37.76
CC(C)(C(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1)C(F)F	REAL300004310438	1	45	0.0	-48.42	343.02	7.36	-41.06
CC(C)(CC(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1)C1CC1	REAL300004310439	1	52	0.0	-41.62	380.41	9.84	-31.78
C#CC1=CN=CC(C(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)=C1	REAL300004310441	1	44	0.0	-47.13	361.02	7.86	-39.27
CC(=CC(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1)C1=CC=CC=C1C	REAL300004310442	1	53	0.0	-40.92	411.98	11.59	-29.33
CC(O)(CC1=CC=CC=C1)C(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004310443	1	53	0.0	-44.15	403.85	7.50	-36.65
CC(OC1=CC=CN=C1)C(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004310444	1	49	0.0	-49.10	380.20	8.17	-40.93
COCCCC(C)C(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004310445	1	52	0.0	-46.44	394.54	7.42	-39.02
COCCCOCC(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004310446	1	50	0.0	-51.13	395.42	6.61	-44.52
CCC(SC)C(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004310447	1	46	0.0	-47.08	363.50	8.14	-38.94
CC(CC(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1)N1C=CC=N1	REAL300004310448	1	49	0.0	-47.52	381.11	7.96	-39.56
O=C([O-])C1=CC=C(N2CCCN(C(=O)C3=COC(C4CCC4)=N3)CC2)[NH+]=C1	REAL300004310449	1	49	0.0	-43.22	382.45	7.65	-35.57
O=C([O-])C1=CC=C(N2CCCN(C(=O)C3(O)CCSC3)CC2)[NH+]=C1	REAL300004310450	1	45	0.0	-46.64	342.41	5.50	-41.14
CN1C=C(C2=CC=C(C(=O)N3CCCN(C4=CC=C(C(=O)[O-])C=[NH+]4)CC3)O2)C=N1	REAL300004310451	1	50	0.0	-50.08	404.67	8.54	-41.54
O=C([O-])C1=CC=C(N2CCCN(C(=O)C3=NOC(CN4C=CC=N4)=C3)CC2)[NH+]=C1	REAL300004310452	1	49	0.0	-48.56	397.84	8.30	-40.26
CC1CC2=C(NN=C2)C(C(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C1	REAL300004310453	1	53	0.0	-48.68	401.39	8.05	-40.63
CC1=NOC(C2(C(=O)N3CCCN(C4=CC=C(C(=O)[O-])C=[NH+]4)CC3)CC2)=C1	REAL300004310454	1	49	0.0	-42.49	385.52	8.81	-33.68
O=C([O-])C1=CC=C(N2CCCN(C(=O)CCC3=CNC(=O)C=C3)CC2)[NH+]=C1	REAL300004310455	1	49	0.0	-52.97	389.49	7.36	-45.61
COC1=CC=C(CC(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)N=C1	REAL300004310456	1	49	0.0	-48.78	386.51	7.32	-41.46
CC1=NC=C(C(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)N1C	REAL300004310457	1	46	0.0	-47.41	355.12	7.29	-40.12
CN1N=CC2=C1CC(C(=O)N1CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC1)CC2	REAL300004310458	1	53	0.0	-48.39	396.72	9.01	-39.38
CC1=CC=NC(C(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)=N1	REAL300004310459	1	44	0.0	-49.05	350.03	7.63	-41.42
O=C([O-])C1=CC=C(N2CCCN(C(=O)CCC3=CC=C(O)C=C3)CC2)[NH+]=C1	REAL300004310460	1	50	0.0	-44.82	395.90	7.63	-37.19
O=C([O-])C1=CC=C(N2CCCN(C(=O)C3=NC4=NC=CC=C4C=C3)CC2)[NH+]=C1	REAL300004310461	1	47	0.0	-44.93	372.95	9.08	-35.85
O=C([O-])C1=CC=C(N2CCCN(C(=O)C3=CCCC3)CC2)[NH+]=C1	REAL300004310462	1	44	0.0	-42.90	331.51	8.07	-34.83
O=C([O-])C1=CC=C(N2CCCN(C(=O)C3=NC=CN3)CC2)[NH+]=C1	REAL300004310463	1	40	0.0	-43.68	317.76	6.30	-37.38
CCS(=O)(=O)NC(C)C(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004310464	1	50	0.0	-56.94	392.92	3.12	-53.82
CC(C)(C)OCC(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004310465	1	49	0.0	-46.27	372.35	8.17	-38.10
O=C([O-])C1=CC=C(N2CCCN(C(=O)C3=CNC=C3)CC2)[NH+]=C1	REAL300004310466	1	41	0.0	-46.38	323.18	6.39	-39.99
CCS(=O)(=O)NCC(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004310467	1	47	0.0	-56.29	382.10	2.85	-53.44
CS(=O)(=O)NCCC(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004310468	1	47	0.0	-55.01	382.69	2.65	-52.36
O=C([O-])C1=CC=C(N2CCCN(C(=O)C3=CC=C(C(F)F)C=C3)CC2)[NH+]=C1	REAL300004310469	1	46	0.0	-44.78	366.96	9.80	-34.98
O=C([O-])C1=CC=C(N2CCCN(C(=O)C3=CC=C(N4CCCC4)N=C3)CC2)[NH+]=C1	REAL300004310470	1	54	0.0	-43.37	408.14	8.33	-35.04
O=C([O-])C1=CC=C(N2CCCN(C(=O)C3=CC=C(N4CCCC4)N=N3)CC2)[NH+]=C1	REAL300004310471	1	53	0.0	-42.56	407.67	7.68	-34.88
O=C([O-])C1=CC=C(N2CCCN(C(=O)C3=CC4=CC=CNC4=N3)CC2)[NH+]=C1	REAL300004310472	1	46	0.0	-53.79	365.95	8.80	-44.99
O=C([O-])C1=CC=C(N2CCCN(C(=O)C3=CC(C(F)F)=NN3)CC2)[NH+]=C1	REAL300004310473	1	43	0.0	-49.80	349.82	6.21	-43.59
CN1C=NC2=C(C(=O)N3CCCN(C4=CC=C(C(=O)[O-])C=[NH+]4)CC3)C=CN=C21	REAL300004310474	1	48	0.0	-55.38	383.15	8.97	-46.41
CCC(C(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=N2)CC1)[NH+](CC)CC	REAL300004310475	0	56	0.0	-66.43	395.34	9.36	-57.07
O=C([O-])C1=CC=C(N2CCCN(C(=O)C3=CC=NC(N4C=CC=N4)=C3)CC2)[NH+]=C1	REAL300004310476	1	49	0.0	-55.74	389.31	8.67	-47.07
CNC1=CC(Cl)=CC=C1C(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004310478	1	48	0.0	-44.46	388.93	8.01	-36.45
O=C([O-])C1=CC=C(N2CCCN(C(=O)CC3(O)CCCC3)CC2)[NH+]=C1	REAL300004310479	1	50	0.0	-45.33	373.46	6.91	-38.42
CC1=C(C(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)N=NN1C	REAL300004310480	1	45	0.0	-44.59	350.98	6.15	-38.44
CC(C)CCN1C=C(C(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)N=N1	REAL300004310481	1	54	0.0	-43.96	416.62	8.54	-35.42
CCC1=C(C(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)N=NN1CC	REAL300004310482	1	51	0.0	-43.22	392.30	7.37	-35.85
O=C([O-])C1=CC=C(N2CCCN(C(=O)C3=CC4=C(C=CO4)S3)CC2)[NH+]=C1	REAL300004310483	1	43	0.0	-50.60	350.06	7.48	-43.12
O=C([O-])C1=CC=C(N2CCCN(C(=O)C3=CNC(C4=CC=CC=C4)=N3)CC2)[NH+]=C1	REAL300004310484	1	50	0.0	-43.81	398.68	9.91	-33.90
CC(O)(C(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1)C1CC1	REAL300004310485	1	47	0.0	-43.10	354.76	5.19	-37.91
CCCC(C)(O)C(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004310486	1	49	0.0	-39.20	368.74	5.68	-33.52
CCCCN1N=CC(C(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)=C1C	REAL300004310487	1	55	0.0	-45.50	425.99	8.99	-36.51
CCCCN1C=C(C(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C(C)=N1	REAL300004310488	1	55	0.0	-49.79	428.42	9.11	-40.68
CCC(O)CC(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004310489	1	46	0.0	-48.49	357.85	5.54	-42.95
COC1=CC=CN=C1CC(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004310490	1	49	0.0	-46.38	386.84	7.18	-39.20
CN(C)C(C(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1)C1=CN=CN1C	REAL300004310491	1	54	0.0	-49.56	401.89	6.77	-42.79
CN1N=NC2=C1CC(C(=O)N1CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC1)CC2	REAL300004310492	1	52	0.0	-52.89	398.08	7.20	-45.69
CN1C=C2C(=N1)CCCC2C(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004310493	1	53	0.0	-51.98	405.27	8.67	-43.31
CN1C=C(C(O)C(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C=N1	REAL300004310494	1	47	0.0	-52.59	371.37	4.65	-47.94
C[NH+](C)CC1=CC=C(C(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=N3)CC2)C=N1	REAL300004310495	0	53	0.0	-81.75	407.08	8.89	-72.86
CC1(C2=CC=CC=C2C(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)CC1	REAL300004310496	1	53	0.0	-42.71	401.94	10.47	-32.24
CCC(C)(C)C1=CC=CC=C1C(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004310497	1	58	0.0	-43.38	407.93	12.15	-31.23
O=C([O-])C1=CC=C(N2CCCN(C(=O)CN3C=CC=NC3=O)CC2)[NH+]=C1	REAL300004310498	1	45	0.0	-61.93	362.60	6.08	-55.85
CCC[NH+](CCC)CCCC(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=N2)CC1	REAL300004310499	0	62	0.0	-72.51	453.79	10.85	-61.66
CN1CCOC(C(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C1	REAL300004310501	1	49	0.0	-44.06	372.05	5.27	-38.79
CCN1N=C(C)C(CC(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)=C1C	REAL300004310502	1	55	0.0	-52.02	429.39	9.04	-42.98
CC(C)COC1=NC=CC=C1C(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004310503	1	55	0.0	-49.94	428.90	8.35	-41.59
O=C([O-])C1=CC=C(N2CCCN(C(=O)C3=COC=N3)CC2)[NH+]=C1	REAL300004310504	1	39	0.0	-43.74	316.26	4.43	-39.31
O=C([O-])C1=CC=C(N2CCCN(C(=O)C3=NN4CCCNC4=N3)CC2)[NH+]=C1	REAL300004310505	1	48	0.0	-50.16	372.42	8.53	-41.63
CSCCCCC(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004310506	1	49	0.0	-46.51	391.88	9.32	-37.19
CSC(C(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1)C1=CC=CC=C1	REAL300004310507	1	50	0.0	-48.03	393.85	10.18	-37.85
O=C([O-])C1=CC=C(N2CCCN(C(=O)CN3C=C(Cl)C=N3)CC2)[NH+]=C1	REAL300004310508	1	43	0.0	-54.42	361.44	7.40	-47.02
COC1=CC=CC(C2(C(=O)N3CCCN(C4=CC=C(C(=O)[O-])C=[NH+]4)CC3)CC2)=C1	REAL300004310509	1	54	0.0	-48.86	418.58	9.65	-39.21
CN(C)S(=O)(=O)NCC(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004310510	1	49	0.0	-54.01	395.39	2.36	-51.65
CC1=CC=NN1CC(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004310511	1	46	0.0	-49.67	365.47	7.53	-42.14
CC(C)C1=NC=CN1CC(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004310512	1	52	0.0	-52.51	406.08	9.51	-43.00
CCC1=NC(C(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)=CO1	REAL300004310513	1	45	0.0	-43.16	357.05	6.22	-36.94
O=C([O-])C1=CC=C(N2CCCN(C(=O)C3=COC(C4CC4)=N3)CC2)[NH+]=C1	REAL300004310514	1	46	0.0	-42.79	368.56	6.91	-35.88
CNC1=NC(C(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)=CS1	REAL300004310515	1	44	0.0	-43.53	359.92	6.63	-36.90
O=C([O-])C1=CC=C(N2CCCN(C(=O)C3=CN=C(C4CC4)NC3=O)CC2)[NH+]=C1	REAL300004310516	1	49	0.0	-51.62	397.55	6.92	-44.70
O=C([O-])C1=CC=C(N2CCCN(C(=O)CC3=NN=CN3)CC2)[NH+]=C1	REAL300004310517	1	42	0.0	-59.62	331.77	7.33	-52.29
CC1=C(C(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C=NN1CCC(C)C	REAL300004310518	1	58	0.0	-45.30	443.56	9.50	-35.80
CC1=NN(C(C)C)C(C)=C1CC(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004310519	1	58	0.0	-51.74	448.98	9.70	-42.04
CCSCC1=CC(C(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)=NO1	REAL300004310520	1	49	0.0	-44.09	401.65	9.39	-34.70
CC(C(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1)C1CCCC1	REAL300004310521	1	52	0.0	-40.60	385.71	9.66	-30.94
CC(C)(C)C1=NNC=C1C(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004310522	1	52	0.0	-47.98	392.90	7.14	-40.84
C[NH+](C)CC1(C(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=N3)CC2)CC1	REAL300004310523	0	51	0.0	-77.59	373.91	9.05	-68.54
O=C([O-])C1=CC=C(N2CCCN(C(=O)C3CCCC4=C3NN=N4)CC2)[NH+]=C1	REAL300004310524	1	49	0.0	-54.82	378.08	5.93	-48.89
CC1=NC=CC=C1CC(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004310525	1	48	0.0	-51.37	370.33	8.60	-42.77
O=C([O-])C1=CC=C(N2CCCN(C(=O)C3=COC4=CC(O)=CC=C34)CC2)[NH+]=C1	REAL300004310526	1	47	0.0	-50.52	380.71	5.99	-44.53
CC(C)(C)CC(C)(C)C(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004310527	1	57	0.0	-47.97	389.24	9.14	-38.83
C[NH+](C)CCCCC(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=N2)CC1	REAL300004310528	0	53	0.0	-73.11	401.08	9.07	-64.04
C=C1CC1C(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004310529	1	41	0.0	-44.76	322.97	7.65	-37.11
O=C([O-])C1=CC=C(N2CCCN(C(=O)[C@@H](O)CC3=CC=CC=C3)CC2)[NH+]=C1	REAL300004310530	1	50	0.0	-48.49	393.60	7.89	-40.60
O=C([O-])C1=CC=C(N2CCCN(C(=O)[C@@H](O)C3=CC=CC=C3)CC2)[NH+]=C1	REAL300004310531	1	47	0.0	-43.65	367.57	6.87	-36.78
COC1=CC(C)=CC=C1C(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004310532	1	50	0.0	-47.90	389.72	9.12	-38.78
O=C([O-])C1=CC=C(N2CCCN(C(=O)C3=CN=CC(O)=C3)CC2)[NH+]=C1	REAL300004310533	1	43	0.0	-49.08	344.77	3.81	-45.27
O=C([O-])C1=CC=C(N2CCCN(C(=O)[C@H](O)C3=CC=CC=C3)CC2)[NH+]=C1	REAL300004310534	1	47	0.0	-47.72	365.48	7.13	-40.59
CC1=CC=C(F)C(CC(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)=C1	REAL300004310535	1	49	0.0	-48.73	390.98	10.22	-38.51
O=C([O-])C1=CC=C(N2CCCN(C(=O)C3=CC(O)=CC=C3Cl)CC2)[NH+]=C1	REAL300004310536	1	44	0.0	-47.91	356.65	5.91	-42.00
CC(C)C(C(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=N2)CC1)[NH+](C)C	REAL300004310537	0	53	0.0	-69.35	375.87	8.73	-60.62
O=C([O-])C1=CC=C(N2CCCN(C(=O)C(O)C3=CC=CN=C3)CC2)[NH+]=C1	REAL300004310538	1	46	0.0	-48.07	360.28	5.49	-42.58
O=C([O-])C1=CC=C(N2CCCN(C(=O)C3=CC=C4C=CC=NN43)CC2)[NH+]=C1	REAL300004310539	1	46	0.0	-48.76	354.53	8.88	-39.88
O=C([O-])C1=CC=C(N2CCCN(C(=O)C3=C4NC=CC(=O)N4N=C3)CC2)[NH+]=C1	REAL300004310540	1	46	0.0	-58.65	372.29	6.27	-52.38
O=C([O-])C1=CC=C(N2CCCN(C(=O)C3=CN=C4C=CC=NN34)CC2)[NH+]=C1	REAL300004310541	1	45	0.0	-54.98	360.60	7.02	-47.96
CC(OC1=CC=CC(CO)=C1)C(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004310542	1	54	0.0	-54.76	418.47	7.03	-47.73
CN1C=C(C2=NNC=C2C(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C=N1	REAL300004310543	1	50	0.0	-55.51	390.04	6.02	-49.49
CCN1C=C(CC(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C=N1	REAL300004310544	1	49	0.0	-51.73	388.50	8.17	-43.56
CC1=NC2=CC=CC=C2N1CC(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004310545	1	52	0.0	-57.41	412.79	10.14	-47.27
CC1=CN2C=CC(C(=O)N3CCCN(C4=CC=C(C(=O)[O-])C=[NH+]4)CC3)=CC2=N1	REAL300004310546	1	49	0.0	-50.34	394.57	9.69	-40.65
CCN1N=CC(C(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)=N1	REAL300004310547	1	45	0.0	-45.10	359.98	6.01	-39.09
CNC1=CC=C(Cl)C(C(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)=C1	REAL300004310548	1	48	0.0	-49.01	380.62	7.55	-41.46
CC1=C(C(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C(CO)=NO1	REAL300004310549	1	46	0.0	-46.28	369.84	4.55	-41.73
CCC1=C(C(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C=CN1C	REAL300004310550	1	50	0.0	-45.70	383.34	9.42	-36.28
C[NH+](C)CCC1=CC=C(C(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=N3)CC2)C=C1	REAL300004310552	0	57	0.0	-77.27	433.03	10.82	-66.45
N#CC1(C(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)CCSCC1	REAL300004310553	1	48	0.0	-46.00	372.73	7.87	-38.13
CC(C)(C)CC1=CC=CC=C1C(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004310554	1	58	0.0	-43.75	428.42	11.49	-32.26
O=C([O-])C1=CC=C(N2CCCN(C(=O)[C@]34C[C@H]3COC43CCC3)CC2)[NH+]=C1	REAL300004310555	1	52	0.0	-48.94	381.19	7.97	-40.97
O=C([O-])C1=CC=C(N2CCCN(C(=O)C3=COC4=C3C(=O)CCC4)CC2)[NH+]=C1	REAL300004310556	1	49	0.0	-58.79	376.05	9.56	-49.23
CC1=NC(CC(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)=C(C)S1	REAL300004310557	1	48	0.0	-50.44	384.01	8.30	-42.14
CNC1=NC(C)=CC=C1C(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004310558	1	50	0.0	-46.35	390.35	7.46	-38.89
O=C([O-])C1=CC=C(N2CCCN(C(=O)C34CCC(CC3)C4)CC2)[NH+]=C1	REAL300004310559	1	50	0.0	-46.12	364.84	8.98	-37.14
O=C([O-])C1=CC=C(N2CCCN(C(=O)C3=CC=NN3C3=CC=CC=C3)CC2)[NH+]=C1	REAL300004310560	1	50	0.0	-49.75	392.68	9.52	-40.23
O=C([O-])C1=CC=C(N2CCCN(C(=O)C3(C(F)(F)F)CCC3)CC2)[NH+]=C1	REAL300004310561	1	46	0.0	-43.11	353.64	7.95	-35.16
COCCS(=O)(=O)CC(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004310562	1	49	0.0	-62.57	400.82	3.53	-59.04
O=C([O-])C1=CC=C(N2CCCN(C(=O)CCCC3=CC=CC=N3)CC2)[NH+]=C1	REAL300004310563	1	51	0.0	-48.27	400.56	9.48	-38.79
CC(C)NC1=CC=C(C(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C=N1	REAL300004310564	1	53	0.0	-48.31	407.80	7.81	-40.50
CCC[N@H+](C)CC(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=N2)CC1	REAL300004310565	0	50	0.0	-73.99	373.30	8.65	-65.34
CCC[N@@H+](C)CC(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=N2)CC1	REAL300004310565	1	50	0.0	-72.57	374.96	8.30	-64.27
COC1=CC=CC(C(O)C(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)=C1	REAL300004310566	1	51	0.0	-42.36	395.70	6.65	-35.71
O=C([O-])C1=CC=C(N2CCCN(C(=O)C3(CC4=CC=C(F)C=C4)CC3)CC2)[NH+]=C1	REAL300004310567	1	53	0.0	-49.93	420.25	11.04	-38.89
O=C([O-])C1=CC=C(N2CCCN(C(=O)C3(CO)CCOCC3)CC2)[NH+]=C1	REAL300004310568	1	51	0.0	-51.95	369.54	3.36	-48.59
CC(C)C1=C(C(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)SC=N1	REAL300004310569	1	48	0.0	-46.29	391.74	7.64	-38.65
COCC1=C(C(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)SC=N1	REAL300004310570	1	46	0.0	-51.74	368.33	4.99	-46.75
CC(C)(C(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1)C1CCCCC1	REAL300004310571	1	58	0.0	-43.20	398.08	10.46	-32.74
COCC1(C(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)CCCC1	REAL300004310572	1	53	0.0	-47.67	387.77	7.27	-40.40
COCC1(C(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)CCOCC1	REAL300004310573	1	54	0.0	-42.61	383.20	6.21	-36.40
O=C([O-])C1=CC=C(N2CCCN(C(=O)CC3=COC=C3)CC2)[NH+]=C1	REAL300004310574	1	43	0.0	-48.33	346.42	7.34	-40.99
O=C([O-])C1=CC=C(N2CCCN(C(=O)C3=NC4=NNN=C4C=C3)CC2)[NH+]=C1	REAL300004310575	1	44	0.0	-43.82	352.62	6.22	-37.60
O=C([O-])C1=CC=C(N2CCCN(C(=O)C3=NN4CCCC4=C3)CC2)[NH+]=C1	REAL300004310576	1	47	0.0	-46.59	365.80	7.71	-38.88
CCC1=C(C(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)SC=N1	REAL300004310577	1	45	0.0	-48.90	356.16	6.68	-42.22
CC(C)(C)N1C=C(C(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)N=N1	REAL300004310578	1	51	0.0	-43.42	395.79	7.47	-35.95
CC(=O)C1=CC=C(C(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)O1	REAL300004310579	1	45	0.0	-48.41	364.72	7.59	-40.82
CC1=CN2C=C(C(=O)N3CCCN(C4=CC=C(C(=O)[O-])C=[NH+]4)CC3)C=CC2=C1	REAL300004310580	1	50	0.0	-46.42	400.25	10.89	-35.53
O=C([O-])C1=CC=C(N2CCCN(C(=O)C3=CC=CC=C3C3=CNN=C3)CC2)[NH+]=C1	REAL300004310581	1	50	0.0	-49.25	385.36	8.17	-41.08
O=C([O-])C1=CC=C(N2CCCN(C(=O)CCC3=CNC=N3)CC2)[NH+]=C1	REAL300004310582	1	46	0.0	-45.17	364.19	8.01	-37.16
O=C([O-])C1=CC=C(N2CCCN(C(=O)C3=CC=CC=C3OC3CC3)CC2)[NH+]=C1	REAL300004310583	1	51	0.0	-48.91	398.21	10.27	-38.64
O=C([O-])C1=CC=C(N2CCCN(C(=O)C3=CC=NC(OC(F)F)=C3)CC2)[NH+]=C1	REAL300004310584	1	46	0.0	-49.67	376.01	5.87	-43.80
C[N@H+](CC(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=N2)CC1)C1CCC1	REAL300004310585	0	51	0.0	-70.45	381.83	8.90	-61.55
C[N@@H+](CC(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=N2)CC1)C1CCC1	REAL300004310585	1	51	0.0	-70.33	381.98	8.89	-61.44
O=C([O-])C1=CC=C(N2CCCN(C(=O)C3=NC4=CC=CN=C4S3)CC2)[NH+]=C1	REAL300004310586	1	44	0.0	-53.67	361.20	5.58	-48.09
O=C([O-])C1=CC=C(N2CCCN(C(=O)C3=CN(CC(F)(F)F)N=C3)CC2)[NH+]=C1	REAL300004310587	1	46	0.0	-49.70	380.45	7.70	-42.00
O=C([O-])C1=CC=C(N2CCCN(C(=O)C3=C4C=NC=CN4N=C3)CC2)[NH+]=C1	REAL300004310588	1	45	0.0	-49.18	362.65	6.44	-42.74
O=C([O-])C1=CC=C(N2CCCN(C(=O)C3=NN4CCOC4=C3)CC2)[NH+]=C1	REAL300004310589	1	45	0.0	-47.93	356.07	4.90	-43.03
O=C([O-])C1=CC=C(N2CCCN(C(=O)C3=CC4=NNN=C4N=C3)CC2)[NH+]=C1	REAL300004310590	1	44	0.0	-51.19	352.58	4.88	-46.31
CCC1=CC=CC(C(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)=N1	REAL300004310591	1	48	0.0	-43.10	371.95	9.16	-33.94
O=C([O-])C1=CC=C(N2CCCN(C(=O)C3=C4C=CC=NN4N=C3)CC2)[NH+]=C1	REAL300004310592	1	45	0.0	-52.38	363.36	6.51	-45.87
CN1C=C(C(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C2=CC(F)=CC=C21	REAL300004310593	1	50	0.0	-54.12	400.75	10.24	-43.88
COC1=CC=C2CCC(C(=O)N3CCCN(C4=CC=C(C(=O)[O-])C=[NH+]4)CC3)C2=C1	REAL300004310594	1	54	0.0	-50.18	416.21	9.72	-40.46
CN1C=C(C(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C(C(F)F)=N1	REAL300004310595	1	46	0.0	-54.06	373.53	7.10	-46.96
CC(C)C(O)CC(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004310596	1	49	0.0	-48.14	372.28	6.27	-41.87
COCCN1C=C(C(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)N=N1	REAL300004310597	1	49	0.0	-44.48	389.72	5.56	-38.92
CCC(C)(C)OCC(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004310598	1	52	0.0	-48.32	391.36	8.53	-39.79
C#CCOC(C)C(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004310599	1	45	0.0	-47.13	361.31	8.08	-39.05
CC(C(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1)N1CCSCC1	REAL300004310600	1	52	0.0	-47.37	392.00	6.97	-40.40
O=C([O-])C1=CC=C(N2CCCN(C(=O)C3=CC=C(NCC4CC4)N=C3)CC2)[NH+]=C1	REAL300004310601	1	54	0.0	-45.51	417.45	9.17	-36.34
C[N@H+](CC(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=N2)CC1)CC(C)(C)C	REAL300004310602	0	56	0.0	-73.24	403.70	9.72	-63.52
C[N@@H+](CC(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=N2)CC1)CC(C)(C)C	REAL300004310602	1	56	0.0	-73.85	404.13	9.79	-64.06
O=C([O-])C1=CC=C(N2CCCN(C(=O)C3=CC=NC(C4=NC=CN4)=C3)CC2)[NH+]=C1	REAL300004310603	1	49	0.0	-47.18	394.43	7.12	-40.06
C[N@H+](CCC1=CC=CC=C1)CC(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=N2)CC1	REAL300004310604	0	57	0.0	-76.94	434.87	11.35	-65.59
C[N@@H+](CCC1=CC=CC=C1)CC(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=N2)CC1	REAL300004310604	1	57	0.0	-77.84	433.21	11.68	-66.16
O=C([O-])C1=CC=C(N2CCCN(C(=O)CN3N=NC4=C3CCCC4)CC2)[NH+]=C1	REAL300004310605	1	52	0.0	-55.24	401.49	8.07	-47.17
NS(=O)(=O)C1(C(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)CC1	REAL300004310606	1	45	0.0	-45.56	363.96	2.12	-43.44
CC[C@@H](C(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=N2)CC1)[NH+](C)C	REAL300004310607	0	50	0.0	-71.64	360.39	8.10	-63.54
CC1=NC(C)=C(C(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)N1	REAL300004310608	1	46	0.0	-48.20	365.87	6.56	-41.64
O=C([O-])C1=CC=C(N2CCCN(C(=O)C3=NC=CN4C=CN=C34)CC2)[NH+]=C1	REAL300004310609	1	45	0.0	-53.69	358.02	8.70	-44.99
CC1=NC(C2CC2)=CC=C1C(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004310610	1	52	0.0	-47.51	402.10	9.35	-38.16
CC1=NN(CC(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C=C1	REAL300004310611	1	46	0.0	-55.14	366.28	7.47	-47.67
CC(C)(C#N)C(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004310612	1	43	0.0	-56.04	332.91	6.70	-49.34
N#CC1(C(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)CCCCC1	REAL300004310613	1	50	0.0	-44.03	375.49	8.17	-35.86
CCC(C)(C#N)C(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004310614	1	46	0.0	-40.88	352.63	7.41	-33.47
CCC(C#N)(CC)C(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004310615	1	49	0.0	-40.43	368.37	7.87	-32.56
CC1CC(C#N)(C(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C1	REAL300004310616	1	47	0.0	-44.04	368.10	8.00	-36.04
N#CC1(C(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)CC2(CC2)C1	REAL300004310617	1	48	0.0	-44.95	378.01	8.88	-36.07
N#CC1(C(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)CCCOC1	REAL300004310618	1	48	0.0	-45.18	366.51	6.10	-39.08
O=C([O-])C1=CC=C(N2CCCN(C(=O)C3=NNC=C3)CC2)[NH+]=C1	REAL300004310619	1	40	0.0	-45.71	319.15	5.52	-40.19
O=C([O-])C1=CC=C(N2CCCN(C(=O)C3=CC=NN3)CC2)[NH+]=C1	REAL300004310619	1	40	0.0	-47.53	317.93	5.34	-42.19
COC1=CC(C(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)=CC=N1	REAL300004310620	1	46	0.0	-45.95	366.03	5.17	-40.78
CNC1=CC=C(C(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C=N1	REAL300004310621	1	47	0.0	-46.15	364.42	6.80	-39.35
CN(C)C1=CC=C(C(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C=N1	REAL300004310622	1	50	0.0	-49.47	386.67	8.16	-41.31
CCC1=NNC=C1C(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004310623	1	46	0.0	-49.81	360.78	6.23	-43.58
O=C([O-])C1=CC=C(N2CCCN(C(=O)C3=NNC4=C3CCC4)CC2)[NH+]=C1	REAL300004310624	1	47	0.0	-46.21	361.98	7.64	-38.57
O=C([O-])C1=CC=C(N2CCCN(C(=O)CC3=NNC=C3)CC2)[NH+]=C1	REAL300004310625	1	43	0.0	-51.68	337.59	6.37	-45.31
CC1=NNC(C)=C1C(C)C(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004310626	1	52	0.0	-50.85	389.82	6.98	-43.87
CCCCCC[N@H+](C)CC(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=N2)CC1	REAL300004310627	0	59	0.0	-75.11	437.79	11.00	-64.11
CCCCCC[N@@H+](C)CC(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=N2)CC1	REAL300004310627	1	59	0.0	-73.77	439.46	10.65	-63.12
O=C([O-])C1=CC=C(N2CCCN(C(=O)CNC3=CC=CC=N3)CC2)[NH+]=C1	REAL300004310628	1	47	0.0	-48.24	371.16	7.02	-41.22
COC1=CC(C)=CN=C1C(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004310629	1	49	0.0	-45.74	381.78	9.06	-36.68
CSC1=CC=CC=C1CC(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004310630	1	50	0.0	-47.49	395.98	10.84	-36.65
O=C([O-])C1=CC=C(N2CCCN(C(=O)[C@H]3C[C@@H](O)C3)CC2)[NH+]=C1	REAL300004310631	1	44	0.0	-50.22	335.23	4.74	-45.48
CCC1=NN(C)C(CC)=C1CC(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004310632	1	58	0.0	-51.22	446.17	9.54	-41.68
O=C([O-])C1=CC=C(N2CCCN(C(=O)COCC3CCCC3)CC2)[NH+]=C1	REAL300004310633	1	53	0.0	-49.31	404.09	9.60	-39.71
CCSC1=CC=C(CC(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C=C1	REAL300004310634	1	53	0.0	-46.87	425.17	11.55	-35.32
O=C([O-])C1=CC=C(N2CCCN(C(=O)C3=CC=CC4=CC=CC(O)=C43)CC2)[NH+]=C1	REAL300004310635	1	50	0.0	-48.04	392.71	9.45	-38.59
O=C([O-])C1=CC=C(N2CCCN(C(=O)C34CCC[NH+]3CCC4)CC2)N=C1	REAL300004310636	0	52	0.0	-69.67	371.98	8.56	-61.11
O=C([O-])C1=CC=C(N2CCCN(C(=O)C3=C(O)C4=CC=CC=C4C=N3)CC2)[NH+]=C1	REAL300004310637	1	49	0.0	-46.87	386.84	8.74	-38.13
O=C([O-])C1=CC=C(N2CCCN(C(=O)C3=CC=CN=C3C3CC3)CC2)[NH+]=C1	REAL300004310638	1	49	0.0	-47.16	384.83	8.91	-38.25
CC1=CC=CC(Cl)=C1CC(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004310639	1	49	0.0	-46.33	396.74	10.34	-35.99
O=C([O-])C1=CC=C(N2CCCN(C(=O)C3=C4OCCCN4N=C3)CC2)[NH+]=C1	REAL300004310640	1	48	0.0	-51.27	373.59	5.58	-45.69
O=C([O-])C1=CC=C(N2CCCN(C(=O)CC3=CN=CC(O)=C3)CC2)[NH+]=C1	REAL300004310641	1	46	0.0	-50.22	369.31	5.02	-45.20
CC1(C(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)CCC(=O)CC1	REAL300004310642	1	51	0.0	-50.82	370.79	7.96	-42.86
CCOC1=NC(C(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)=CO1	REAL300004310643	1	46	0.0	-42.17	369.88	5.12	-37.05
CN1N=C(C(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C=C1OC(F)F	REAL300004310645	1	47	0.0	-49.13	383.59	5.82	-43.31
CC(C)C1=CC=CC(C(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)=N1	REAL300004310646	1	51	0.0	-42.52	392.95	9.67	-32.85
O=C([O-])C1=CC=C(N2CCCN(C(=O)C3=CC=C(OC(F)F)C=N3)CC2)[NH+]=C1	REAL300004310647	1	46	0.0	-44.16	370.57	7.53	-36.63
CC(C)(C(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1)C1CCOCC1	REAL300004310648	1	56	0.0	-45.74	395.94	7.51	-38.23
O=C([O-])C1=CC=C(N2CCCN(C(=O)CC3=COC4=CC(F)=CC=C34)CC2)[NH+]=C1	REAL300004310649	1	49	0.0	-49.81	397.68	10.09	-39.72
CN(C)S(=O)(=O)N(C)CC(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004310650	1	52	0.0	-49.25	414.14	4.22	-45.03
CCC(=CC(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1)CC	REAL300004310651	1	49	0.0	-43.24	372.87	9.32	-33.92
O=C([O-])C1=CC=C(N2CCCN(C(=O)COC3CCOC3)CC2)[NH+]=C1	REAL300004310652	1	48	0.0	-52.42	368.52	6.74	-45.68
C[N@H+](CC(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=N2)CC1)C1CCSC1	REAL300004310653	0	52	0.0	-78.75	395.23	9.14	-69.61
C[N@@H+](CC(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=N2)CC1)C1CCSC1	REAL300004310653	1	52	0.0	-77.61	396.50	9.12	-68.49
CC1=C(C(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)N=C(C(C)C)O1	REAL300004310654	1	51	0.0	-42.13	398.99	7.54	-34.59
CN1C=NC=C1[C@@H]1C[C@H]1C(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004310655	1	50	0.0	-48.97	396.47	9.89	-39.08
O=C([O-])C1=CC=C(N2CCCN(C(=O)CCC3=NNN=C3)CC2)[NH+]=C1	REAL300004310656	1	45	0.0	-46.80	359.35	5.38	-41.42
CC[C@@H]1C[C@H]1C(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004310657	1	46	0.0	-45.61	357.17	8.70	-36.91
CCC1=CC=C(CC(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)N=C1	REAL300004310658	1	51	0.0	-47.16	399.86	9.46	-37.70
CC1=CNN=C1C(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004310659	1	43	0.0	-44.96	338.72	6.14	-38.82
CN1N=C(C(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C2=C1CCCC2	REAL300004310660	1	53	0.0	-46.58	399.36	9.43	-37.15
O=C([O-])C1=CC=C(N2CCCN(C(=O)C3=CSC(CO)=N3)CC2)[NH+]=C1	REAL300004310661	1	43	0.0	-45.05	355.72	3.89	-41.16
CCON1CCC(CC(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)CC1	REAL300004310662	1	58	0.0	-45.82	435.50	8.70	-37.12
O=C([O-])C1=CC=C(N2CCCN(C(=O)[C@@H]3C[C@H]3C3=CC=CN=C3)CC2)[NH+]=C1	REAL300004310663	1	49	0.0	-47.76	386.66	9.04	-38.72
O=C([O-])C1=CC=C(N2CCCN(C(=O)CCC3=CNN=C3)CC2)[NH+]=C1	REAL300004310664	1	46	0.0	-46.14	364.73	6.95	-39.19
CN(C)C1=CC=CN=C1C(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004310665	1	50	0.0	-44.44	382.53	8.75	-35.69
O=C([O-])C1=CC=C(N2CCCN(C(=O)C3CCCC4CCC[N@@H+]43)CC2)N=C1	REAL300004310666	0	55	0.0	-65.13	381.06	9.58	-55.55
O=C([O-])C1=CC=C(N2CCCN(C(=O)C3CCCC4CCC[N@H+]43)CC2)N=C1	REAL300004310666	1	55	0.0	-69.95	390.05	9.04	-60.91
C[NH+](C)CCN1C=C(C(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=N3)CC2)C=N1	REAL300004310667	0	54	0.0	-75.32	414.26	7.92	-67.40
N#CC1(C(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)CC12CCCC2	REAL300004310668	1	51	0.0	-48.92	395.00	9.61	-39.31
N#CC1(C(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)CC2CCC1CC2	REAL300004310669	1	54	0.0	-41.69	391.96	9.07	-32.62
CCC1=C(C(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C=NN1C	REAL300004310670	1	49	0.0	-46.27	382.94	7.43	-38.84
CCCC1=C(C(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C=NN1C	REAL300004310671	1	52	0.0	-45.73	404.24	8.07	-37.66
CN1N=CC(C(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)=C1C(F)(F)F	REAL300004310672	1	46	0.0	-48.72	366.94	6.64	-42.08
C=CCOCC(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004310673	1	44	0.0	-49.26	353.15	7.32	-41.94
CC(=O)C1=CC=C(CC(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C=C1	REAL300004310674	1	51	0.0	-53.72	406.96	10.00	-43.72
O=C([O-])C1=CC=C(N2CCCN(C(=O)CCC3=NC4=CC=CNC4=N3)CC2)[NH+]=C1	REAL300004310675	1	51	0.0	-56.52	405.00	8.67	-47.85
O=C([O-])C1=CC=C(N2CCCN(C(=O)C3=NC=CN4C=CN=C34)CC2)[NH+]=C1	REAL300004310676	1	45	0.0	-53.69	358.02	8.70	-44.99
CC1=NC(C)=C(C(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)N=C1C	REAL300004310677	1	50	0.0	-47.36	392.91	6.37	-40.99
CC1=CC2=CC=C(C(=O)N3CCCN(C4=CC=C(C(=O)[O-])C=[NH+]4)CC3)N=C2C=C1	REAL300004310678	1	51	0.0	-43.79	399.40	10.66	-33.13
CC1=CN=CC(CCC(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)=C1	REAL300004310679	1	51	0.0	-47.54	401.85	9.18	-38.36
O=C([O-])C1=CC=C(N2CCCN(C(=O)C3=NC4=CN=CC=C4S3)CC2)[NH+]=C1	REAL300004310680	1	44	0.0	-44.66	366.39	7.28	-37.38
O=C([O-])C1=CC=C(N2CCCN(C(=O)C3CCCC3C3=CC=CC=C3)CC2)[NH+]=C1	REAL300004310681	1	56	0.0	-46.92	419.67	11.64	-35.28
COC1=CC=C2OC=C(C(=O)N3CCCN(C4=CC=C(C(=O)[O-])C=[NH+]4)CC3)C2=C1	REAL300004310682	1	50	0.0	-54.60	389.03	8.04	-46.56
CC1=CN=C(COCC(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)O1	REAL300004310683	1	49	0.0	-56.63	396.05	5.45	-51.18
O=C([O-])C1=CC=C(N2CCCN(C(=O)C3=CC=NC4=NNN=C43)CC2)[NH+]=C1	REAL300004310684	1	44	0.0	-57.48	355.32	5.11	-52.37
O=C([O-])C1=CC=C(N2CCCN(C(=O)C3=NN4CCCOC4=C3)CC2)[NH+]=C1	REAL300004310685	1	48	0.0	-47.52	375.00	5.92	-41.60
CC1(C)COC2=CC=C(C(=O)N3CCCN(C4=CC=C(C(=O)[O-])C=[NH+]4)CC3)C=C21	REAL300004310686	1	54	0.0	-44.37	411.52	9.90	-34.47
COC(CC1=CC=CC=C1)C(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004310687	1	53	0.0	-45.20	406.83	10.04	-35.16
CCC(C)(CC)C(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004310688	1	51	0.0	-41.27	362.01	8.27	-33.00
O=C([O-])C1=CC=C(N2CCCN(C(=O)CCC3=NN=CN3)CC2)[NH+]=C1	REAL300004310689	1	45	0.0	-50.72	359.56	7.72	-43.00
CCCC(C(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=N2)CC1)[NH+](C)C	REAL300004310690	0	53	0.0	-73.24	383.39	8.89	-64.35
O=C([O-])C1=CC=C(N2CCCN(C(=O)C3=CCOCC3)CC2)[NH+]=C1	REAL300004310691	1	45	0.0	-44.68	337.42	6.07	-38.61
O=C([O-])C1=CC=C(N2CCCN(C(=O)C3=C4N=CSC4=CC=C3)CC2)[NH+]=C1	REAL300004310692	1	45	0.0	-54.14	363.99	7.72	-46.42
COCCN1C=C(C(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C(C)=N1	REAL300004310693	1	53	0.0	-49.59	419.10	6.62	-42.97
O=C([O-])C1=CC=C(N2CCCN(C(=O)C3(C4=CC=CC=N4)CC3)CC2)[NH+]=C1	REAL300004310694	1	49	0.0	-43.22	386.72	8.84	-34.38
O=C([O-])C1=CC=C(N2CCCN(C(=O)CS(=O)(=O)C3CC3)CC2)[NH+]=C1	REAL300004310695	1	46	0.0	-58.29	375.62	5.46	-52.83
CC1=CC=C(C(C)C(O)C(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C=C1	REAL300004310696	1	56	0.0	-46.70	424.87	9.30	-37.40
CC(C1=CC=CC=C1)C(C)(O)C(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004310697	1	56	0.0	-43.20	412.25	8.41	-34.79
O=C([O-])C1=CC=C(N2CCCN(C(=O)C3=NN(C4CCCCC4)C=C3)CC2)[NH+]=C1	REAL300004310698	1	56	0.0	-44.02	423.55	10.10	-33.92
CNC1=CN=C(C(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C=N1	REAL300004310699	1	46	0.0	-45.68	361.03	5.77	-39.91
CN(C)C1=CN=C(C(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C=N1	REAL300004310700	1	49	0.0	-46.11	380.38	7.64	-38.47
CC(C)OC1=CN=C(C(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C=N1	REAL300004310701	1	51	0.0	-43.17	401.77	6.36	-36.81
C[NH+](C)CCN1C=CC(C(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=N3)CC2)=N1	REAL300004310702	0	54	0.0	-78.73	418.46	8.82	-69.91
C[NH+](C)CCN1N=CC=C1C(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=N2)CC1	REAL300004310703	0	54	0.0	-70.43	409.60	7.96	-62.47
NC1=NN(CC(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C=N1	REAL300004310704	1	44	0.0	-58.32	348.95	8.31	-50.01
O=C([O-])C1=CC=C(N2CCCN(C(=O)C3=CNN=C3C3CCOCC3)CC2)[NH+]=C1	REAL300004310705	1	54	0.0	-50.82	414.05	6.32	-44.50
C[C@@H]1[C@H](C(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=N3)CC2)CC[N@@H+]1C	REAL300004310706	0	51	0.0	-74.62	360.80	8.30	-66.32
C[C@@H]1[C@H](C(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=N3)CC2)CC[N@H+]1C	REAL300004310706	1	51	0.0	-76.59	372.23	8.67	-67.92
CC(C)(C)C1=C(C(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)NC=N1	REAL300004310707	1	52	0.0	-48.58	391.91	8.65	-39.93
CON1CCC(C(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)CC1	REAL300004310709	1	52	0.0	-47.92	393.90	6.68	-41.24
O=C([O-])C1=CC=C(N2CCCN(C(=O)C3=CC=NC(NC4CCC4)=C3)CC2)[NH+]=C1	REAL300004310710	1	54	0.0	-47.23	416.78	8.40	-38.83
CC[C@@H]1[C@@H](C(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=N3)CC2)CC[N@@H+]1C	REAL300004310711	0	54	0.0	-76.33	389.81	9.21	-67.12
CC[C@@H]1[C@@H](C(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=N3)CC2)CC[N@H+]1C	REAL300004310711	1	54	0.0	-75.28	390.62	9.21	-66.07
O=C([O-])C1=CC=C(N2CCCN(C(=O)C3=C4NC=NC4=CN=C3)CC2)[NH+]=C1	REAL300004310712	1	45	0.0	-48.88	360.41	6.26	-42.62
O=C([O-])C1=CC=C(N2CCCN(C(=O)C3=CNC=C4N=CN=C43)CC2)[NH+]=C1	REAL300004310712	1	45	0.0	-65.55	365.45	6.65	-58.90
CC1=CC=NC=C1CC(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004310715	1	48	0.0	-48.02	375.78	8.43	-39.59
CN1CCC(C(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C2=CC=CC=C21	REAL300004310716	1	55	0.0	-45.86	399.25	9.39	-36.47
CCC1=CNC(CC(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)=N1	REAL300004310717	1	49	0.0	-51.04	385.48	7.73	-43.31
CN1C=C(C(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C(=O)NC1=O	REAL300004310719	1	46	0.0	-56.94	375.10	4.62	-52.32
CN(C)C1=NC=CC=C1C(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004310720	1	50	0.0	-48.14	391.30	7.44	-40.70
O=C([O-])C1=CC=C(N2CCCN(C(=O)CC3=NN4C=CC=NC4=N3)CC2)[NH+]=C1	REAL300004310721	1	47	0.0	-60.83	375.75	9.82	-51.01
CN1C=CC(C(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)=N1	REAL300004310722	1	43	0.0	-46.18	341.91	6.86	-39.32
CC1=C2C=C(C(=O)N3CCCN(C4=CC=C(C(=O)[O-])C=[NH+]4)CC3)C=NC2=NN1	REAL300004310723	1	48	0.0	-52.22	382.01	6.89	-45.33
O=C([O-])C1=CC=C(N2CCCN(C(=O)C[NH+]3CCCC3)CC2)N=C1	REAL300004310724	0	48	0.0	-71.35	359.98	8.01	-63.34
CC(C(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1)N1CCOCC1	REAL300004310725	1	52	0.0	-47.34	385.74	4.79	-42.55
O=C([O-])C1=CC=C(N2CCCN(C(=O)C3=NNC4=C3CCCCC4)CC2)[NH+]=C1	REAL300004310727	1	53	0.0	-45.10	390.67	8.60	-36.50
CC(C)N1C=CC=C1C(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004310729	1	50	0.0	-45.06	381.17	9.32	-35.74
O=C([O-])C1=CC=C(N2CCCN(C(=O)C3=CC4=NC=CC=C4C=C3)CC2)[NH+]=C1	REAL300004310730	1	48	0.0	-46.41	380.06	8.83	-37.58
CC(C)[C@@H](O)C(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004310731	1	46	0.0	-45.73	345.43	5.39	-40.34
CC(C)[C@H](O)C(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004310732	1	46	0.0	-44.45	336.37	7.05	-37.40
O=C([O-])C1=CC=C(N2CCCN(C(=O)C3=CC=NC=N3)CC2)[NH+]=C1	REAL300004310733	1	41	0.0	-43.50	327.92	7.69	-35.81
CC1=CC=NC=C1C(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004310734	1	45	0.0	-45.28	352.12	7.26	-38.02
CC1=CN=CC=C1C(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004310735	1	45	0.0	-46.56	352.13	7.35	-39.21
CC1=CC(C(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)=CC=C1O	REAL300004310736	1	47	0.0	-47.02	369.88	6.35	-40.67
CC1=NC(C(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)=CO1	REAL300004310737	1	42	0.0	-43.67	335.56	5.44	-38.23
CC1=CC(C(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)=CC=N1	REAL300004310738	1	45	0.0	-47.65	355.72	7.17	-40.48
O=C([O-])C1=CC=C(N2CCCN(C(=O)C3=NN4C=CC=NC4=C3)CC2)[NH+]=C1	REAL300004310739	1	45	0.0	-51.49	361.72	7.94	-43.55
O=C([O-])C1=CC=C(N2CCCN(C(=O)CC3=CC=CO3)CC2)[NH+]=C1	REAL300004310740	1	43	0.0	-47.34	344.23	7.82	-39.52
CC1=NC2=CC=C(C(=O)N3CCCN(C4=CC=C(C(=O)[O-])C=[NH+]4)CC3)C=C2C=C1	REAL300004310741	1	51	0.0	-48.25	401.58	9.45	-38.80
CCC(C)CCC(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004310742	1	51	0.0	-45.87	382.94	9.24	-36.63
COC1=CC(Cl)=CC(C(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)=C1	REAL300004310743	1	47	0.0	-46.07	383.88	8.24	-37.83
CC1=C(C(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C=CS1	REAL300004310744	1	43	0.0	-44.83	347.95	8.19	-36.64
O=C([O-])C1=CC=C(N2CCCN(C(=O)C3=C4NC=NC4=CC=C3)CC2)[NH+]=C1	REAL300004310745	1	46	0.0	-49.93	365.59	8.08	-41.85
CC1=NC(C(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)=C(C)O1	REAL300004310746	1	45	0.0	-43.09	354.59	6.09	-37.00
CC1CC[NH+](CC(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=N3)CC2)CC1	REAL300004310747	0	54	0.0	-72.59	398.32	9.38	-63.21
O=C([O-])C1=CC=C(N2CCCN(C(=O)C3=CC=CC(N4CCCC4)=C3)CC2)[NH+]=C1	REAL300004310748	1	55	0.0	-48.00	415.58	8.96	-39.04
O=C([O-])C1=CC=C(N2CCCN(C(=O)CC3=COC4=CC=CC=C34)CC2)[NH+]=C1	REAL300004310749	1	49	0.0	-49.46	391.35	10.03	-39.43
CCCC1=CC(C(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)=NO1	REAL300004310750	1	48	0.0	-42.70	380.01	8.72	-33.98
CC1=C(CCC(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)SC=N1	REAL300004310751	1	48	0.0	-47.22	389.53	8.06	-39.16
CC1=CC=C2SC(C(=O)N3CCCN(C4=CC=C(C(=O)[O-])C=[NH+]4)CC3)=CC2=C1	REAL300004310752	1	49	0.0	-47.57	390.85	10.22	-37.35
O=C([O-])C1=CC=C(N2CCCN(C(=O)CCC3=CC=C(F)C=C3F)CC2)[NH+]=C1	REAL300004310753	1	49	0.0	-47.15	397.42	10.41	-36.74
CC1=CC=CC(C)=C1NCC(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004310754	1	54	0.0	-43.05	416.01	9.42	-33.63
O=C([O-])C1=CC=C(N2CCCN(C(=O)C3=CC=C(OC4CCC4)C=C3)CC2)[NH+]=C1	REAL300004310755	1	54	0.0	-45.27	410.92	10.09	-35.18
O=C([O-])C1=CC=C(N2CCCN(C(=O)C3CCC4=CNN=C4C3)CC2)[NH+]=C1	REAL300004310756	1	50	0.0	-45.66	376.38	7.82	-37.84
O=C([O-])C1=CC=C(N2CCCN(C(=O)C3=CN=C(NC4CC4)S3)CC2)[NH+]=C1	REAL300004310757	1	48	0.0	-49.71	386.96	7.14	-42.57
CCN1CCOC(C(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C1	REAL300004310758	1	52	0.0	-43.84	390.26	6.06	-37.78
O=C([O-])C1=CC=C(N2CCCN(C(=O)CCCOC3=CC=CN=C3)CC2)[NH+]=C1	REAL300004310759	1	52	0.0	-48.78	409.73	8.27	-40.51
O=C([O-])C1=CC=C(N2CCCN(C(=O)C3CCSC4=CC=CC=C43)CC2)[NH+]=C1	REAL300004310760	1	51	0.0	-48.47	399.30	10.77	-37.70
C[C@H](CC1=CC=CC=C1)C(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004310761	1	52	0.0	-45.47	398.69	10.55	-34.92
C=CCC(C(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1)C1=CC=CC=C1	REAL300004310762	1	53	0.0	-45.35	412.34	11.11	-34.24
CC(O)(CC(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1)C1=CC=CC=C1	REAL300004310763	1	53	0.0	-46.46	405.89	8.35	-38.11
CC(C)(C)C1=CC=C(C(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)S1	REAL300004310764	1	52	0.0	-47.12	404.60	9.65	-37.47
O=C([O-])C1=CC=C(N2CCCN(C(=O)CC3=NSC4=CC=CC=C43)CC2)[NH+]=C1	REAL300004310765	1	48	0.0	-50.80	394.23	9.66	-41.14
CCC(O)(CC(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1)C1=CC=CC=C1	REAL300004310766	1	56	0.0	-46.43	421.80	9.08	-37.35
CCCC(=CC(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1)CCC	REAL300004310767	1	55	0.0	-42.89	415.86	10.88	-32.01
CC(C)(C)C1CCC(=CC(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)CC1	REAL300004310768	1	62	0.0	-43.92	443.16	11.68	-32.24
O=C([O-])C1=CC=C(N2CCCN(C(=O)C3=NNN=C3C3=CC=CC=C3)CC2)[NH+]=C1	REAL300004310769	1	49	0.0	-45.87	384.38	7.85	-38.02
CC1=NSC(C)=C1C(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004310770	1	45	0.0	-45.31	366.24	7.32	-37.99
CC(C(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1)C1=CC=C2OCOC2=C1	REAL300004310771	1	52	0.0	-45.36	404.58	8.75	-36.61
CC1CC(C(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)CCC1=O	REAL300004310772	1	51	0.0	-47.68	388.37	8.86	-38.82
CC1=CC=C(C(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C2=C1CCC2	REAL300004310773	1	53	0.0	-44.81	407.80	10.87	-33.94
CC1CC(C)CC(C(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C1	REAL300004310774	1	55	0.0	-45.10	398.52	9.70	-35.40
O=C([O-])C1=CC=C(N2CCCN(C(=O)COC3=CC(F)=CC(F)=C3)CC2)[NH+]=C1	REAL300004310775	1	47	0.0	-51.39	385.90	9.55	-41.84
CN(C)C1=CC=C(C(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)N=C1	REAL300004310776	1	50	0.0	-43.70	385.31	8.28	-35.42
CC1(C)CCC(C(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)CC1	REAL300004310777	1	55	0.0	-45.55	397.88	9.75	-35.80
COC1=CC(CO)=CC=C1C(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004310778	1	51	0.0	-50.40	401.13	5.78	-44.62
O=C([O-])C1=CC=C(N2CCCN(C(=O)C[C@@H]3CCCC[C@H]3O)CC2)[NH+]=C1	REAL300004310779	1	53	0.0	-45.05	395.42	6.40	-38.65
CC(=O)C1=CC=C(C(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C=C1O	REAL300004310780	1	49	0.0	-55.10	388.91	7.44	-47.66
CCSCC1=CC=CC=C1C(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004310781	1	53	0.0	-42.97	423.29	11.02	-31.95
O=C([O-])C1=CC=C(N2CCCN(C(=O)CCC3=CC=CC4=C3OCO4)CC2)[NH+]=C1	REAL300004310782	1	52	0.0	-48.80	411.63	8.97	-39.83
CC1(C)CCCC(O)(C(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C1	REAL300004310783	1	56	0.0	-43.54	401.01	7.35	-36.19
O=C([O-])C1=CC=C(N2CCCN(C(=O)C3=CC=NN3CC(F)F)CC2)[NH+]=C1	REAL300004310784	1	46	0.0	-48.07	368.91	7.11	-40.96
O=C([O-])C1=CC=C(N2CCCN(C(=O)CC3=C4CCCCC4=NN3)CC2)[NH+]=C1	REAL300004310785	1	53	0.0	-53.21	401.16	8.61	-44.60
O=C([O-])C1=CC=C(N2CCCN(C(=O)C3CCCC4=NNC=C43)CC2)[NH+]=C1	REAL300004310786	1	50	0.0	-48.42	376.97	7.53	-40.89
CC1=CN=CC=C1CC(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004310787	1	48	0.0	-48.31	375.54	8.38	-39.93
O=C([O-])C1=CC=C(N2CCCN(C(=O)C3CCCOCC3)CC2)[NH+]=C1	REAL300004310788	1	50	0.0	-47.49	366.66	6.89	-40.60
O=C([O-])C1=CC=C(N2CCCN(C(=O)CC3=CN=CC4=CC=CC=C43)CC2)[NH+]=C1	REAL300004310789	1	51	0.0	-49.06	401.40	10.03	-39.03
CN1C=NC2=CN=CC(C(=O)N3CCCN(C4=CC=C(C(=O)[O-])C=[NH+]4)CC3)=C21	REAL300004310790	1	48	0.0	-48.60	377.42	8.00	-40.60
C[N@@H+]1CCCC1CCC(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=N2)CC1	REAL300004310791	0	54	0.0	-74.27	396.33	10.02	-64.25
C[N@H+]1CCCC1CCC(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=N2)CC1	REAL300004310791	1	54	0.0	-74.13	396.00	9.29	-64.84
CSC1=CC(C(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)=C(C)O1	REAL300004310792	1	47	0.0	-44.83	382.79	8.67	-36.16
O=C([O-])C1=CC=C(N2CCCN(C(=O)C3CCCN3C3=NC=CC=N3)CC2)[NH+]=C1	REAL300004310793	1	53	0.0	-49.90	403.59	7.37	-42.53
O=C([O-])C1=CC=C(N2CCCN(C(=O)[C@@H]3C[C@H]3C3=CNC=N3)CC2)[NH+]=C1	REAL300004310794	1	47	0.0	-52.95	373.08	8.42	-44.53
O=C([O-])C1=CC=C(N2CCCN(C(=O)C3=C4SC=CC4=CC=N3)CC2)[NH+]=C1	REAL300004310795	1	45	0.0	-45.50	367.42	9.25	-36.25
O=C([O-])C1=CC=C(N2CCCN(C(=O)C3=CN=C4COCCN34)CC2)[NH+]=C1	REAL300004310796	1	48	0.0	-47.87	372.41	5.95	-41.92
O=C([O-])C1=CC=C(N2CCCN(C(=O)CC3=C4CCCCN4N=C3)CC2)[NH+]=C1	REAL300004310797	1	53	0.0	-49.57	407.27	9.07	-40.50
CC1=CN(C(C)(C)C(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C=N1	REAL300004310798	1	52	0.0	-43.82	382.04	10.32	-33.50
O=C([O-])C1=CC=C(N2CCCN(C(=O)C=CC3=CC=CN3)CC2)[NH+]=C1	REAL300004310799	1	45	0.0	-46.83	359.74	7.80	-39.03
O=C([O-])C1=CC=C(N2CCCN(C(=O)C34CCC[NH+](CCC3)C4)CC2)N=C1	REAL300004310800	0	55	0.0	-74.56	381.01	9.27	-65.29
O=C([O-])C1=CC=C(N2CCCN(C(=O)C3=CN=C4CCCCCN34)CC2)[NH+]=C1	REAL300004310801	1	53	0.0	-46.15	393.45	8.64	-37.51
C[N@@H+]1CC(O)CC1(C)C(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=N2)CC1	REAL300004310802	0	52	0.0	-70.73	366.35	5.38	-65.35
C[N@H+]1CC(O)CC1(C)C(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=N2)CC1	REAL300004310802	1	52	0.0	-72.96	374.98	4.16	-68.80
O=C([O-])C1=CC=C(N2CCCN(C(=O)C3CCC4CCCC[N@@H+]43)CC2)N=C1	REAL300004310803	0	55	0.0	-70.97	393.92	9.69	-61.28
O=C([O-])C1=CC=C(N2CCCN(C(=O)C3CCC4CCCC[N@H+]43)CC2)N=C1	REAL300004310803	1	55	0.0	-67.89	394.37	9.72	-58.17
O=C([O-])C1=CC=C(N2CCCN(C(=O)C3=CN([C@@H]4CC[C@H]4O)N=N3)CC2)[NH+]=C1	REAL300004310804	1	50	0.0	-45.64	392.56	4.08	-41.56
O=C([O-])C1=CC=C(N2CCCN(C(=O)COCC3=CC(=O)NC=C3)CC2)[NH+]=C1	REAL300004310805	1	50	0.0	-62.59	400.52	7.08	-55.51
CC1CCC2=NC(C(=O)N3CCCN(C4=CC=C(C(=O)[O-])C=[NH+]4)CC3)=CN2C1	REAL300004310806	1	53	0.0	-43.39	403.64	10.25	-33.14
CC(C)(C[NH+]1CCOCC1)C(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=N2)CC1	REAL300004310807	0	58	0.0	-75.49	409.74	7.50	-67.99
O=C([O-])C1=CC=C(N2CCCN(C(=O)[C@@]3(C4=CC=CC=C4)C[C@@H](O)C3)CC2)[NH+]=C1	REAL300004310808	1	54	0.0	-46.73	408.41	7.51	-39.22
COC1=CN=CC(C(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)=C1C	REAL300004310809	1	49	0.0	-45.93	382.06	6.48	-39.45
O=C([O-])C1=CC=C(N2CCCN(C(=O)CC3=CC=CC4=CN=CC=C43)CC2)[NH+]=C1	REAL300004310810	1	51	0.0	-51.91	396.32	10.29	-41.62
O=C([O-])C1=CC=C(N2CCCN(C(=O)C3=CN4CCOCC4=N3)CC2)[NH+]=C1	REAL300004310811	1	48	0.0	-44.96	373.75	7.31	-37.65
CC1=C2C=C(C(=O)N3CCCN(C4=CC=C(C(=O)[O-])C=[NH+]4)CC3)OC2=C(F)C=C1	REAL300004310812	1	49	0.0	-43.86	394.91	9.91	-33.95
O=C([O-])C1=CC=C(N2CCCN(C(=O)[C@@H]3CC[C@H](C(F)(F)F)O3)CC2)[NH+]=C1	REAL300004310813	1	47	0.0	-54.64	370.17	8.47	-46.17
CC1=C(C)N2N=CC(C(=O)N3CCCN(C4=CC=C(C(=O)[O-])C=[NH+]4)CC3)=C2C=C1	REAL300004310814	1	52	0.0	-48.46	406.70	9.38	-39.08
C=CC(CC)CC(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004310815	1	49	0.0	-44.65	377.22	8.99	-35.66
O=C([O-])C1=CC=C(N2CCCN(C(=O)CC3CCCOC3)CC2)[NH+]=C1	REAL300004310816	1	50	0.0	-45.48	374.28	7.57	-37.91
O=C([O-])C1=CC=C(N2CCCN(C(=O)C3=CC=NC(N4C=CN=C4)=C3)CC2)[NH+]=C1	REAL300004310817	1	49	0.0	-53.39	392.31	10.02	-43.37
CNS(=O)(=O)CC(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004310818	1	44	0.0	-60.58	360.58	1.99	-58.59
CC(C)(C)NS(=O)(=O)CC(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004310819	1	53	0.0	-59.53	408.96	4.44	-55.09
O=C([O-])C1=CC=C(N2CCCN(C(=O)C3=CN=C4NC=CC=C34)CC2)[NH+]=C1	REAL300004310820	1	46	0.0	-53.77	371.34	8.05	-45.72
CC[NH+](CC)CC(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=N2)CC1	REAL300004310821	0	50	0.0	-70.31	367.29	7.96	-62.35
O=C([O-])C1=CC=C(N2CCCN(C(=O)C3=CC=C(NC4CC4)N=C3)CC2)[NH+]=C1	REAL300004310822	1	51	0.0	-48.19	399.73	7.99	-40.20
O=C([O-])C1=CC=C(N2CCCN(C(=O)C3=CC=CC(C4=CN=CO4)=C3)CC2)[NH+]=C1	REAL300004310823	1	49	0.0	-52.62	393.67	6.74	-45.88
O=C([O-])C1=CC=C(N2CCCN(C(=O)C3=CC=CC(N4C=CN=C4)=C3)CC2)[NH+]=C1	REAL300004310824	1	50	0.0	-52.49	395.00	10.69	-41.80
O=C([O-])C1=CC=C(N2CCCN(C(=O)C3=CC=NC=C3C(F)(F)F)CC2)[NH+]=C1	REAL300004310825	1	45	0.0	-49.07	371.17	7.57	-41.50
O=C([O-])C1=CC=C(N2CCCN(C(=O)C3=CC=C(C4=CNC=N4)C=C3)CC2)[NH+]=C1	REAL300004310826	1	50	0.0	-51.25	392.67	9.72	-41.53
CC(C(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1)N1C=NC2=CC=CC=C21	REAL300004310827	1	52	0.0	-55.08	404.40	10.22	-44.86
COC1=NC=C(C(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C=N1	REAL300004310828	1	45	0.0	-48.44	360.97	3.07	-45.37
CC1=CC(=O)C(C(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)=CN1	REAL300004310829	1	46	0.0	-61.03	370.73	6.93	-54.10
O=C([O-])C1=CC=C(N2CCCN(C(=O)C3=CC=C(C4=NNC=N4)C=C3)CC2)[NH+]=C1	REAL300004310830	1	49	0.0	-49.21	389.58	9.37	-39.84
O=C([O-])C1=CC=C(N2CCCN(C(=O)C3=CN=CC(C(F)(F)F)=C3)CC2)[NH+]=C1	REAL300004310831	1	45	0.0	-46.12	372.84	7.68	-38.44
O=C([O-])C1=CC=C(N2CCCN(C(=O)C3=CC=NC(C(F)(F)F)=C3)CC2)[NH+]=C1	REAL300004310832	1	45	0.0	-51.41	374.30	7.80	-43.61
O=C([O-])C1=CC=C(N2CCCN(C(=O)C3=CC4=C(C=CS4)N3)CC2)[NH+]=C1	REAL300004310833	1	44	0.0	-48.55	359.78	8.04	-40.51
CN1N=C2C=CC=CC2=C1C(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004310834	1	49	0.0	-48.91	392.51	8.56	-40.35
O=C([O-])C1=CC=C(N2CCCN(C(=O)C3=C4SC=CC4=CC=C3)CC2)[NH+]=C1	REAL300004310835	1	46	0.0	-48.38	376.08	9.86	-38.52
O=C([O-])C1=CC=C(N2CCCN(C(=O)C3=CC4=CC(F)=CC=C4N=C3)CC2)[NH+]=C1	REAL300004310836	1	48	0.0	-48.83	386.83	8.78	-40.05
CC1(C(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)CCCCO1	REAL300004310837	1	50	0.0	-43.76	363.32	7.71	-36.05
CC1=CC=C(O)C=C1C(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004310838	1	47	0.0	-44.94	368.28	6.25	-38.69
CC1=NC2=CC=CC(C(=O)N3CCCN(C4=CC=C(C(=O)[O-])C=[NH+]4)CC3)=C2N1	REAL300004310839	1	49	0.0	-51.62	379.91	7.78	-43.84
O=C([O-])C1=CC=C(N2CCCN(C(=O)C3=NC4=CC=NN4C=C3)CC2)[NH+]=C1	REAL300004310840	1	45	0.0	-45.20	360.26	8.57	-36.63
O=C([O-])C1=CC=C(N2CCCN(C(=O)CCC3=CN=CC=N3)CC2)[NH+]=C1	REAL300004310841	1	47	0.0	-47.07	374.53	6.68	-40.39
O=C([O-])C1=CC=C(N2CCCN(C(=O)CCCN3C=NC=N3)CC2)[NH+]=C1	REAL300004310842	1	48	0.0	-54.28	382.12	9.88	-44.40
O=C([O-])C1=CC=C(N2CCCN(C(=O)C3=CC4=CC=NC=C4C=C3)CC2)[NH+]=C1	REAL300004310843	1	48	0.0	-49.59	379.88	8.95	-40.64
CN1CCC2=CC(C(=O)N3CCCN(C4=CC=C(C(=O)[O-])C=[NH+]4)CC3)=CC=C21	REAL300004310844	1	52	0.0	-46.98	398.34	8.28	-38.70
CCC(C)OC1=CC=C(C(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C=C1	REAL300004310845	1	56	0.0	-44.69	424.97	10.64	-34.05
O=C([O-])C1=CC=C(N2CCCN(C(=O)C(O)C3CCOCC3)CC2)[NH+]=C1	REAL300004310846	1	51	0.0	-47.25	377.03	5.10	-42.15
O=C([O-])C1=CC=C(N2CCCN(C(=O)C3CCCC4CCCCC43)CC2)[NH+]=C1	REAL300004310847	1	59	0.0	-44.25	411.29	10.86	-33.39
C=CCSC1=CC=CC=C1C(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004310848	1	51	0.0	-48.50	404.06	10.58	-37.92
CCC1=C(C(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)OC2=CC=CC=C21	REAL300004310849	1	52	0.0	-43.96	406.87	10.65	-33.31
C#CCC1(C(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)CCCCC1	REAL300004310850	1	54	0.0	-49.29	392.39	10.05	-39.24
CC(C)(C(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1)C1CCC(O)CC1	REAL300004310851	1	59	0.0	-41.27	409.60	6.96	-34.31
O=C([O-])C1=CC=C(N2CCCN(C(=O)C3=COC(C4CCCCC4)=N3)CC2)[NH+]=C1	REAL300004310852	1	55	0.0	-42.45	419.48	8.73	-33.72
CC(C)(C)C1CC(C(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C1	REAL300004310853	1	55	0.0	-45.15	404.73	9.84	-35.31
CC(O)(CCC1=CC=CC=C1)C(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004310854	1	56	0.0	-45.52	426.16	8.35	-37.17
COC1CCCCC1C(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004310855	1	53	0.0	-46.70	386.96	8.05	-38.65
CC(C)(C)C1=NC=C(C(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C=N1	REAL300004310856	1	53	0.0	-44.03	405.30	8.36	-35.67
O=C([O-])C1=CC=C(N2CCCN(C(=O)C3=CC=CC=C3N3C=CN=N3)CC2)[NH+]=C1	REAL300004310857	1	49	0.0	-51.49	391.97	8.40	-43.09
CCOC1=CN=C(C(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C=N1	REAL300004310858	1	48	0.0	-43.38	381.65	5.43	-37.95
CCN1N=C(C)C(C(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)=N1	REAL300004310859	1	48	0.0	-45.79	374.55	6.86	-38.93
COCC1=NC=C(C(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)S1	REAL300004310860	1	46	0.0	-51.42	373.36	5.09	-46.33
CC1=CC=C(CCC(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)S1	REAL300004310861	1	49	0.0	-42.87	396.97	10.37	-32.50
CC(C)(C)SCCCC(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004310862	1	55	0.0	-48.78	426.72	10.52	-38.26
COC1CCC(CC(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)CC1	REAL300004310863	1	56	0.0	-45.17	415.75	8.95	-36.22
CC1=C(C(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)NC=N1	REAL300004310865	1	43	0.0	-48.36	342.53	6.58	-41.78
O=C([O-])C1=CC=C(N2CCCN(C(=O)C3(O)CCSCC3)CC2)[NH+]=C1	REAL300004310866	1	48	0.0	-47.53	358.25	6.35	-41.18
CC(C)C1=CC(C(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)=CC(=O)N1	REAL300004310867	1	52	0.0	-49.38	406.33	8.08	-41.30
CC1=C(CC(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C2=CC=CC=C2O1	REAL300004310868	1	52	0.0	-49.53	411.76	10.81	-38.72
CC(C)OC1=NC=CC=C1C(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004310869	1	52	0.0	-49.17	411.39	7.27	-41.90
CC1=C(CO)C=C(C(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)O1	REAL300004310870	1	47	0.0	-48.90	375.61	4.96	-43.94
CC1=CC=CC2=C1OC(C(=O)N1CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC1)C2	REAL300004310871	1	51	0.0	-48.92	395.51	10.36	-38.56
NS(=O)(=O)CCCCCC(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004310872	1	53	0.0	-59.39	425.37	3.87	-55.52
CC1(C(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)CCC2=CC=CC=C2C1	REAL300004310873	1	56	0.0	-46.71	408.50	10.94	-35.77
O=C([O-])C1=CC=C(N2CCCN(C(=O)C3=CC4=C(CCC4)N3)CC2)[NH+]=C1	REAL300004310874	1	48	0.0	-48.32	368.63	8.69	-39.63
O=C([O-])C1=CC=C(N2CCCN(C(=O)C=CC3=CNC=N3)CC2)[NH+]=C1	REAL300004310875	1	44	0.0	-44.42	356.16	7.98	-36.44
CC(C)OC1=CC(C(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)=CC=N1	REAL300004310876	1	52	0.0	-45.41	408.02	7.04	-38.37
CC(C)C1=C(C(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)N=CS1	REAL300004310877	1	48	0.0	-45.43	391.32	7.60	-37.83
O=C([O-])C1=CC=C(N2CCCN(C(=O)C=C3CCSCC3)CC2)[NH+]=C1	REAL300004310878	1	48	0.0	-44.36	376.15	9.29	-35.07
CC(C)N1C=C(C(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C=N1	REAL300004310879	1	49	0.0	-46.23	382.86	7.42	-38.81
COC1(C(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)CCOCC1	REAL300004310880	1	51	0.0	-44.27	369.70	5.24	-39.03
O=C([O-])C1=CC=C(N2CCCN(C(=O)C3CCC4=NNC=C4C3)CC2)[NH+]=C1	REAL300004310881	1	50	0.0	-48.31	376.39	7.82	-40.49
CCCC1=NC(C(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)=CO1	REAL300004310882	1	48	0.0	-43.31	377.42	7.11	-36.20
O=C([O-])C1=CC=C(N2CCCN(C(=O)C3=CC=C(C4CC4)S3)CC2)[NH+]=C1	REAL300004310883	1	47	0.0	-47.46	375.83	9.37	-38.09
CC1=CC=C(C(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C(Cl)=C1C	REAL300004310884	1	49	0.0	-48.76	381.37	9.88	-38.88
CC(C)(CC(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1)C1CCCCC1	REAL300004310885	1	61	0.0	-44.13	426.76	11.14	-32.99
O=C([O-])C1=CC=C(N2CCCN(C(=O)C3=CC=CC(C4CCC4)=C3)CC2)[NH+]=C1	REAL300004310886	1	53	0.0	-45.90	404.82	10.90	-35.00
CC1CCC(C)(C=CC(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C1(C)C	REAL300004310887	1	62	0.0	-43.99	444.85	11.30	-32.69
CN1C=NC=C1CC(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004310888	1	46	0.0	-54.99	358.29	9.01	-45.98
O=C([O-])C1=CC=C(N2CCCN(C(=O)C3=C4NC=CC=C4N=C3)CC2)[NH+]=C1	REAL300004310889	1	46	0.0	-52.28	357.41	6.41	-45.87
O=C([O-])C1=CC=C(N2CCCN(C(=O)COC3=CSC=C3)CC2)[NH+]=C1	REAL300004310890	1	44	0.0	-49.61	365.42	8.25	-41.36
CCCC1=NC(C)=C(C(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)O1	REAL300004310891	1	51	0.0	-45.78	397.75	6.53	-39.25
CCN1C=NC(C(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)=C1	REAL300004310892	1	46	0.0	-44.29	361.92	9.77	-34.52
CC(OC1=CC=CC=N1)C(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004310893	1	49	0.0	-44.89	387.37	7.70	-37.19
CCC(C(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=N2)CC1)[NH+](C)C	REAL300004310894	0	50	0.0	-73.48	365.14	8.33	-65.15
O=C([O-])C1=CC=C(N2CCCN(C(=O)CC3=CC=C4COCC4=C3)CC2)[NH+]=C1	REAL300004310895	1	51	0.0	-47.72	399.49	8.96	-38.76
O=C([O-])C1=CC=C(N2CCCN(C(=O)C3(NC4=CC=CC=C4)CC3)CC2)[NH+]=C1	REAL300004310896	1	52	0.0	-46.34	404.99	9.32	-37.02
O=C([O-])C1=CC=C(N2CCCN(C(=O)C3=CC=C(CO)C(F)=C3)CC2)[NH+]=C1	REAL300004310897	1	47	0.0	-47.27	368.68	5.85	-41.42
CCCCS(=O)(=O)NCC(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004310898	1	53	0.0	-56.33	425.10	4.42	-51.91
COC1=C(C(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C=NN1C	REAL300004310899	1	47	0.0	-49.40	376.06	5.04	-44.36
CN1N=NC2=CC=C(C(=O)N3CCCN(C4=CC=C(C(=O)[O-])C=[NH+]4)CC3)C=C21	REAL300004310900	1	48	0.0	-53.38	383.30	6.89	-46.49
CC1=C(CCCC(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)SC=C1	REAL300004310901	1	52	0.0	-48.53	415.83	10.75	-37.78
CNC1=CC=C(C(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C=C1F	REAL300004310902	1	48	0.0	-48.59	379.13	7.34	-41.25
CC1=C(C(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)OC(CC2CC2)=N1	REAL300004310903	1	52	0.0	-45.57	407.86	7.31	-38.26
C=C(C)C(CC(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1)OCC	REAL300004310904	1	53	0.0	-45.08	413.32	9.13	-35.95
CC1=NC2=CC=CC=C2C=C1C(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004310905	1	51	0.0	-49.12	398.81	9.48	-39.64
O=C([O-])C1=CC=C(N2CCCN(C(=O)C3CCCN3C3=CC=CC=C3)CC2)[NH+]=C1	REAL300004310906	1	55	0.0	-49.09	416.63	9.37	-39.72
O=C([O-])C1=CC=C(N2CCCN(C(=O)C3=C(C4=CC=CC=C4)N=CO3)CC2)[NH+]=C1	REAL300004310907	1	49	0.0	-48.59	388.51	7.18	-41.41
O=C([O-])C1=CC=C(N2CCCN(C(=O)CN3C=CC(C(F)F)=N3)CC2)[NH+]=C1	REAL300004310908	1	46	0.0	-53.00	378.76	7.88	-45.12
CN1C=CC(C=CC(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)=C1	REAL300004310909	1	48	0.0	-43.84	383.02	9.96	-33.88
O=C([O-])C1=CC=C(N2CCCN(C(=O)CN3C=NC4=CC=CC=C43)CC2)[NH+]=C1	REAL300004310910	1	49	0.0	-55.18	391.20	10.68	-44.50
CC(C)C(NS(C)(=O)=O)C(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004310911	1	53	0.0	-53.80	412.88	4.01	-49.79
CC(C(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1)N1CCC2=CC=CC=C21	REAL300004310912	1	55	0.0	-47.21	413.31	9.05	-38.16
CN1N=CC(C(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)=C1N1C=NN=C1	REAL300004310913	1	49	0.0	-51.93	387.99	9.63	-42.30
CC(C)(O)CCC(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004310914	1	49	0.0	-45.68	374.03	5.31	-40.37
CN(C)C1=NOC(CCC(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)=N1	REAL300004310915	1	52	0.0	-46.43	412.98	8.31	-38.12
CC(C)(C(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1)C1=CC=CC=N1	REAL300004310916	1	51	0.0	-45.99	380.51	8.97	-37.02
CCN1C=CN=C1C(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004310917	1	46	0.0	-43.30	356.79	9.04	-34.26
O=C([O-])C1=CC=C(N2CCCN(C(=O)C3=CN=CS3)CC2)[NH+]=C1	REAL300004310918	1	39	0.0	-49.77	319.30	5.21	-44.56
CN1N=CC=C1[C@@H]1C[C@H]1C(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004310919	1	50	0.0	-49.44	396.80	8.33	-41.11
O=C([O-])C1=CC=C(N2CCCN(C(=O)C3=CC4=CC=CN4C=N3)CC2)[NH+]=C1	REAL300004310920	1	46	0.0	-46.99	364.71	11.15	-35.84
O=C([O-])C1=CC=C(N2CCCN(C(=O)C(O)C3=CC=CC=C3)CC2)[NH+]=C1	REAL300004310921	1	47	0.0	-47.74	365.48	7.14	-40.60
CCN(CC)C1=CC=C(C(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C=C1	REAL300004310922	1	57	0.0	-43.57	429.78	11.24	-32.33
CN(C)C1=CC=CC(C(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)=C1	REAL300004310923	1	51	0.0	-46.93	388.33	8.81	-38.12
CNC1=CC=CC=C1C(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004310924	1	48	0.0	-43.83	373.07	7.38	-36.45
O=C([O-])C1=CC=C(N2CCCN(C(=O)C3=CNC(=O)C=C3)CC2)[NH+]=C1	REAL300004310925	1	43	0.0	-53.41	349.18	5.56	-47.85
O=C([O-])C1=CC=C(N2CCCN(C(=O)COC3=CC=CC=C3O)CC2)[NH+]=C1	REAL300004310926	1	48	0.0	-51.16	383.16	7.26	-43.90
O=C([O-])C1=CC=C(N2CCCN(C(=O)C3=CC=C4N=CSC4=C3)CC2)[NH+]=C1	REAL300004310927	1	45	0.0	-48.35	371.28	7.71	-40.64
O=C([O-])C1=CC=C(N2CCCN(C(=O)CCCN3C=CC=N3)CC2)[NH+]=C1	REAL300004310928	1	49	0.0	-54.48	388.05	8.28	-46.20
CC1=C(C)SC(C(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)=N1	REAL300004310929	1	45	0.0	-43.14	364.64	8.08	-35.06
O=C([O-])C1=CC=C(N2CCCN(C(=O)C3=CC=CC(CO)=C3)CC2)[NH+]=C1	REAL300004310930	1	47	0.0	-46.80	370.49	5.75	-41.05
CC1=NN=C2CCC(C(=O)N3CCCN(C4=CC=C(C(=O)[O-])C=[NH+]4)CC3)CN12	REAL300004310931	1	52	0.0	-53.45	392.41	9.65	-43.80
CCN(CC(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1)C1=CC=CC=C1	REAL300004310932	1	54	0.0	-45.98	410.92	10.72	-35.26
O=C([O-])C1=CC=C(N2CCCN(C(=O)C3(O)CCC3)CC2)[NH+]=C1	REAL300004310933	1	44	0.0	-46.13	329.97	5.11	-41.02
CC1CCC(C)[NH+]1CC(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=N2)CC1	REAL300004310934	0	54	0.0	-68.29	392.75	8.90	-59.39
C[NH+](C)CC1=CC=CC(C(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=N3)CC2)=C1	REAL300004310935	0	54	0.0	-74.21	409.49	9.92	-64.29
O=C([O-])C1=CC=C(N2CCCN(C(=O)C3=CC(F)=CC4=NC=CN=C34)CC2)[NH+]=C1	REAL300004310936	1	47	0.0	-51.29	374.40	7.03	-44.26
O=C([O-])C1=CC=C(N2CCCN(C(=O)C3=CC4=C(CCCC4)N3)CC2)[NH+]=C1	REAL300004310937	1	51	0.0	-48.10	386.52	9.24	-38.86
O=C([O-])C1=CC=C(N2CCCN(C(=O)C=CC3CCOC3)CC2)[NH+]=C1	REAL300004310938	1	48	0.0	-47.08	369.16	7.67	-39.41
COC1=C(C(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C(C)=NN1C	REAL300004310939	1	50	0.0	-45.76	400.11	5.63	-40.13
O=C([O-])C1=CC=C(N2CCCN(C(=O)C3=CSC4=CN=CN43)CC2)[NH+]=C1	REAL300004310940	1	43	0.0	-48.65	362.80	8.73	-39.92
O=C([O-])C1=CC=C(N2CCCN(C(=O)COC3CCOCC3)CC2)[NH+]=C1	REAL300004310941	1	51	0.0	-48.70	391.15	7.30	-41.40
NC1=C(F)C=C(Cl)C=C1C(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004310942	1	45	0.0	-44.34	374.00	7.15	-37.19
CC(OCCC1=CC=CC=C1)C(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004310943	1	56	0.0	-50.33	436.25	11.23	-39.10
O=C([O-])C1=CC=C(N2CCCN(C(=O)C3=CN=CN=C3C3CC3)CC2)[NH+]=C1	REAL300004310944	1	48	0.0	-46.12	381.56	8.67	-37.45
CC1=NC=C(C(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C(C2CC2)=N1	REAL300004310945	1	51	0.0	-46.46	399.70	8.70	-37.76
CN1C=NC=C1CCC(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004310946	1	49	0.0	-46.98	384.67	9.58	-37.40
CC(C)CC1(C(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)CCCC1	REAL300004310947	1	58	0.0	-45.22	410.12	9.96	-35.26
CC1(C=CC(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)CCOCC1	REAL300004310948	1	54	0.0	-44.74	402.06	8.41	-36.33
CS(=O)(=O)C1(C(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)CC1	REAL300004310949	1	46	0.0	-44.99	372.08	4.56	-40.43
CN1C=C(C(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C(C(C)(C)C)=N1	REAL300004310950	1	55	0.0	-48.09	418.15	8.42	-39.67
CC(C)C(C(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1)C1=CC=CN=C1	REAL300004310951	1	54	0.0	-47.32	412.00	9.37	-37.95
O=C([O-])C1=CC=C(N2CCCN(C(=O)C=CC3=NC=CN3)CC2)[NH+]=C1	REAL300004310952	1	44	0.0	-46.50	355.67	6.92	-39.58
COCC(C)C(C)C(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004310954	1	52	0.0	-47.78	388.54	7.21	-40.57
CCC(C(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1)C1CCC(C)CC1	REAL300004310955	1	61	0.0	-44.56	433.48	10.91	-33.65
O=C([O-])C1=CC=C(N2CCCN(C(=O)C3=C(C(F)(F)F)C=NN3)CC2)[NH+]=C1	REAL300004310956	1	43	0.0	-46.46	358.66	5.92	-40.54
O=C([O-])C1=CC=C(N2CCCN(C(=O)C3=CC(=O)NC(C4CC4)=C3)CC2)[NH+]=C1	REAL300004310957	1	50	0.0	-49.99	399.06	7.81	-42.18
CC(=O)C1=CN(CC(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)N=N1	REAL300004310958	1	47	0.0	-58.32	379.46	6.37	-51.95
O=C([O-])C1=CC=C(N2CCCN(C(=O)CC3(C(F)(F)F)CC3)CC2)[NH+]=C1	REAL300004310959	1	46	0.0	-46.96	370.62	8.74	-38.22
O=C([O-])C1=CC=C(N2CCCN(C(=O)C3=CC=NC4=CC=NN43)CC2)[NH+]=C1	REAL300004310960	1	45	0.0	-52.60	366.71	7.37	-45.23
O=C([O-])C1=CC=C(N2CCCN(C(=O)CC3CC4CCC3O4)CC2)[NH+]=C1	REAL300004310961	1	51	0.0	-45.63	382.55	7.74	-37.89
CCC1=C(C(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C=CN1	REAL300004310962	1	47	0.0	-44.84	366.96	7.61	-37.23
O=C([O-])C1=CC=C(N2CCCN(C(=O)C3=CN(C4=CC=CN=C4)N=C3)CC2)[NH+]=C1	REAL300004310963	1	49	0.0	-47.05	389.36	8.32	-38.73
CC(O)C1=CN(CC(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)N=N1	REAL300004310964	1	49	0.0	-55.56	391.15	3.79	-51.77
O=C([O-])C1=CC=C(N2CCCN(C(=O)CCCC3=NC=CS3)CC2)[NH+]=C1	REAL300004310965	1	48	0.0	-50.49	391.84	8.21	-42.28
O=C([O-])C1=CC=C(N2CCCN(C(=O)C3CC4=CC=CC=C4C3)CC2)[NH+]=C1	REAL300004310966	1	50	0.0	-47.44	385.16	10.46	-36.98
O=C([O-])C1=CC=C(N2CCCN(C(=O)CCCC(O)C3=CC=CC=C3)CC2)[NH+]=C1	REAL300004310967	1	56	0.0	-49.43	435.66	8.76	-40.67
CC(C(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1)C1=CC=NC=C1	REAL300004310968	1	48	0.0	-45.18	370.24	8.21	-36.97
CCC(CO)C(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004310969	1	46	0.0	-43.91	342.76	4.91	-39.00
CCCOC1=CC=NC(CC(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)=N1	REAL300004310970	1	54	0.0	-47.62	429.14	6.89	-40.73
CC(=CC(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1)CN1CCOCC1	REAL300004310971	1	56	0.0	-45.89	420.08	6.35	-39.54
CC(C)(C(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1)C1=NC=CS1	REAL300004310972	1	48	0.0	-46.12	372.13	7.34	-38.78
CC1=CC=C(C(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C2=NC=CC=C12	REAL300004310973	1	51	0.0	-53.80	389.73	9.49	-44.31
O=C([O-])C1=CC=C(N2CCCN(C(=O)C3=C4C=COC4=C(F)C=C3)CC2)[NH+]=C1	REAL300004310974	1	46	0.0	-49.42	377.06	8.81	-40.61
C=CC1(CC(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)CCCCC1	REAL300004310975	1	56	0.0	-44.07	400.55	10.29	-33.78
O=C([O-])C1=CC=C(N2CCCN(C(=O)C3=C4C=COC4=C(Cl)C=C3)CC2)[NH+]=C1	REAL300004310976	1	46	0.0	-48.48	387.37	9.27	-39.21
CCCCNC1=CC=CC=C1C(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004310977	1	57	0.0	-43.29	437.56	9.73	-33.56
CC1=CC=CC=C1NCCC(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004310978	1	54	0.0	-48.82	417.00	9.23	-39.59
O=C([O-])C1=CC=C(N2CCCN(C(=O)C3CC4CCCC(C3)C4=O)CC2)[NH+]=C1	REAL300004310979	1	55	0.0	-53.08	399.75	9.18	-43.90
O=C([O-])C1=CC=C(N2CCCN(C(=O)C=CC3=CC=C(O)C=C3)CC2)[NH+]=C1	REAL300004310980	1	48	0.0	-47.46	385.58	7.05	-40.41
O=C([O-])C1=CC=C(N2CCCN(C(=O)C3=CC=C(CO)C=C3)CC2)[NH+]=C1	REAL300004310982	1	47	0.0	-45.42	366.72	5.82	-39.60
O=C([O-])C1=CC=C(N2CCCN(C(=O)CN3C=NC=N3)CC2)[NH+]=C1	REAL300004310983	1	42	0.0	-57.11	333.51	8.73	-48.38
C#CC[NH+]1CCC(C(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=N3)CC2)CC1	REAL300004310984	0	53	0.0	-78.71	401.97	9.91	-68.80
CCC[N@@H+]1CCCCC1C(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=N2)CC1	REAL300004310985	0	57	0.0	-70.15	402.68	10.15	-60.00
CCC[N@H+]1CCCCC1C(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=N2)CC1	REAL300004310985	1	57	0.0	-67.57	412.80	10.18	-57.39
C[NH+](C)CC1=CC=CC=C1C(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=N2)CC1	REAL300004310986	0	54	0.0	-74.00	409.57	10.43	-63.57
O=C([O-])C1=CC=C(N2CCCN(C(=O)C3=CC=C(OCC4CC4)N=C3)CC2)[NH+]=C1	REAL300004310987	1	53	0.0	-45.58	415.31	8.18	-37.40
CC(C)[N@H+](C)CC(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=N2)CC1	REAL300004310988	0	50	0.0	-71.10	368.51	8.41	-62.69
CC(C)[N@@H+](C)CC(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=N2)CC1	REAL300004310988	1	50	0.0	-69.78	370.16	8.11	-61.67
CC(C)C(C(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=N2)CC1)[NH+]1CCCCC1	REAL300004310989	0	60	0.0	-66.41	421.56	10.38	-56.03
CCC1=NOC2=NC=C(C(=O)N3CCCN(C4=CC=C(C(=O)[O-])C=[NH+]4)CC3)C=C12	REAL300004310991	1	50	0.0	-52.72	399.11	6.65	-46.07
CC(C)C1=NC(C(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)=CN1	REAL300004310992	1	49	0.0	-43.08	380.88	8.09	-34.99
CC(C)NC1=NC=CC=C1C(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004310993	1	53	0.0	-45.81	410.56	8.54	-37.27
CC1=NC(CCC(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)=CS1	REAL300004310994	1	48	0.0	-44.90	393.33	7.91	-36.99
CC(C)C1=NC=CN1CCC(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004310995	1	55	0.0	-46.72	427.12	10.08	-36.64
O=C([O-])C1=CC=C(N2CCCN(C(=O)C3CCSC3)CC2)[NH+]=C1	REAL300004310996	1	44	0.0	-44.12	340.03	8.36	-35.76
COCC(C)(O)C(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004310997	1	47	0.0	-44.14	360.25	3.26	-40.88
O=C([O-])C1=CC=C(N2CCCN(C(=O)CC3(O)CCCCC3)CC2)[NH+]=C1	REAL300004310998	1	53	0.0	-48.03	390.86	7.73	-40.30
CC(C)C1=CC=C(C(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C=N1	REAL300004310999	1	51	0.0	-49.03	392.66	8.49	-40.54
O=C([O-])C1=CC=C(N2CCCN(C(=O)C3CCC[N@@H+]3C3CCCC3)CC2)N=C1	REAL300004311000	0	58	0.0	-68.94	401.08	10.25	-58.69
O=C([O-])C1=CC=C(N2CCCN(C(=O)C3CCC[N@H+]3C3CCCC3)CC2)N=C1	REAL300004311000	1	58	0.0	-71.68	421.53	10.28	-61.40
O=C([O-])C1=CC=C(N2CCCN(C(=O)C3CCN4C=NC=C4C3)CC2)[NH+]=C1	REAL300004311001	1	50	0.0	-48.13	376.99	9.96	-38.17
CC[N@H+](CC(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=N2)CC1)C1CC1	REAL300004311002	0	51	0.0	-68.54	379.25	8.79	-59.75
CC[N@@H+](CC(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=N2)CC1)C1CC1	REAL300004311002	1	51	0.0	-68.29	380.39	8.64	-59.65
NS(=O)(=O)C1=CC(C(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)=CO1	REAL300004311003	1	45	0.0	-57.07	371.88	1.44	-55.63
CN1C=CC(CC(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)=N1	REAL300004311004	1	46	0.0	-52.98	366.18	7.28	-45.70
CC(O)C1=NC=C(C(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)S1	REAL300004311005	1	46	0.0	-48.60	377.52	3.94	-44.66
COCC1=NN(C)C=C1C(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004311006	1	50	0.0	-50.85	397.24	5.89	-44.96
CCC1=NN=C(C)C=C1C(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004311007	1	50	0.0	-50.57	390.54	7.56	-43.01
CN1C=NC2=CC=CC(C(=O)N3CCCN(C4=CC=C(C(=O)[O-])C=[NH+]4)CC3)=C21	REAL300004311008	1	49	0.0	-51.09	383.79	9.65	-41.44
O=C([O-])C1=CC=C(N2CCCN(C(=O)C3=C4OC=CC4=CC(F)=C3)CC2)[NH+]=C1	REAL300004311009	1	46	0.0	-49.74	366.15	8.71	-41.03
CC1=C2C=C(C(=O)N3CCCN(C4=CC=C(C(=O)[O-])C=[NH+]4)CC3)OC2=CC=C1	REAL300004311010	1	49	0.0	-45.11	386.93	9.98	-35.13
O=C([O-])C1=CC=C(N2CCCN(C(=O)CCC3NC(=O)NC3=O)CC2)[NH+]=C1	REAL300004311011	1	48	0.0	-56.92	383.50	2.77	-54.15
CN(C)C1=CC=C(C=CC(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C=C1	REAL300004311012	1	55	0.0	-46.16	426.80	10.29	-35.87
CC1=CC(C(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)=C(C)N1C	REAL300004311013	1	50	0.0	-46.16	374.44	8.89	-37.27
O=C([O-])C1=CC=C(N2CCCN(C(=O)C3CSCCS3)CC2)[NH+]=C1	REAL300004311014	1	45	0.0	-45.17	361.76	8.54	-36.63
CC1=NNC(C)=C1CCC(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004311015	1	52	0.0	-46.23	404.34	7.98	-38.25
CC1=NNC(C)=C1CC(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004311016	1	49	0.0	-51.32	386.17	6.93	-44.39
CC(C(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=N2)CC1)[NH+]1CCCCCC1	REAL300004311017	0	57	0.0	-69.50	400.63	9.53	-59.97
CCN1C=CC(C(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)=N1	REAL300004311018	1	46	0.0	-45.97	361.68	7.85	-38.12
CCC(CC)N1C=CC(C(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)=N1	REAL300004311019	1	55	0.0	-44.71	419.00	9.84	-34.87
C[N@@H+]1CCC[C@H]1C(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=N2)CC1	REAL300004311020	0	48	0.0	-71.84	359.36	8.54	-63.30
C[N@H+]1CCC[C@H]1C(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=N2)CC1	REAL300004311020	1	48	0.0	-74.84	353.07	7.77	-67.07
C=CC(O)C(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004311021	1	41	0.0	-46.27	323.78	4.74	-41.53
O=C([O-])C1=CC=C(N2CCCN(C(=O)C3CCC(=O)C4=CC=CC=C43)CC2)[NH+]=C1	REAL300004311022	1	52	0.0	-51.61	398.48	10.00	-41.61
CC1=NC=C(C(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C(N)=N1	REAL300004311023	1	46	0.0	-46.08	363.39	5.37	-40.71
COC1=CN=CC(C(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)=N1	REAL300004311024	1	45	0.0	-44.79	349.50	4.99	-39.80
CCC1=CC=NC(C(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)=C1	REAL300004311025	1	48	0.0	-43.64	374.80	9.28	-34.36
COC(=CC1=CC=CC=C1)C(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004311026	1	51	0.0	-44.82	398.00	9.89	-34.93
O=C([O-])C1=CC=C(N2CCCN(C(=O)C3=CC=CC4=NNN=C43)CC2)[NH+]=C1	REAL300004311027	1	45	0.0	-53.97	360.39	5.78	-48.19
O=C([O-])C1=CC=C(N2CCCN(C(=O)C3=CC=CC4=C3CCCC4)CC2)[NH+]=C1	REAL300004311028	1	53	0.0	-44.84	399.39	10.89	-33.95
CC1(C)CC(C(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C1	REAL300004311029	1	49	0.0	-44.99	371.15	8.69	-36.30
CC1(C(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)CC=CCC1	REAL300004311030	1	50	0.0	-46.02	360.98	8.84	-37.18
CCN1N=CC=C1C(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004311031	1	46	0.0	-46.83	358.84	6.93	-39.90
CC1=C(C=CC(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C=NN1C	REAL300004311032	1	50	0.0	-47.70	396.45	8.16	-39.54
CCC(C)(C)CC(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004311033	1	51	0.0	-43.29	373.09	8.78	-34.51
CC1=CC=NC2=CC=C(C(=O)N3CCCN(C4=CC=C(C(=O)[O-])C=[NH+]4)CC3)C=C12	REAL300004311034	1	51	0.0	-49.78	383.56	9.77	-40.01
O=C([O-])C1=CC=C(N2CCCN(C(=O)C3=CC=CN4N=NN=C34)CC2)[NH+]=C1	REAL300004311035	1	44	0.0	-46.59	347.15	6.88	-39.71
CC(C)N1N=CC=C1C(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004311036	1	49	0.0	-47.01	377.96	7.79	-39.22
CC1=NNC(CC(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)=C1	REAL300004311037	1	46	0.0	-52.78	365.98	6.42	-46.36
CN1C=C(C(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C(C2CC2)=N1	REAL300004311038	1	50	0.0	-51.39	388.29	8.12	-43.27
CC1=C(CCC(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C=NN1C	REAL300004311039	1	52	0.0	-46.92	405.46	8.67	-38.25
COC1=NOC(CCC(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)=C1	REAL300004311040	1	49	0.0	-47.94	395.01	5.76	-42.18
COC1=CC=CC2=C(C(=O)N3CCCN(C4=CC=C(C(=O)[O-])C=[NH+]4)CC3)NN=C21	REAL300004311041	1	50	0.0	-51.88	388.46	7.01	-44.87
CC1=CC=C(CC(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C=C1O	REAL300004311042	1	50	0.0	-47.94	394.63	7.58	-40.36
CC=C(CC)C(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004311043	1	46	0.0	-42.30	354.17	8.38	-33.92
CN1C=NC=C1C=CC(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004311044	1	47	0.0	-47.83	375.19	9.02	-38.81
O=C([O-])C1=CC=C(N2CCCN(C(=O)C=CC3=CN=CS3)CC2)[NH+]=C1	REAL300004311045	1	43	0.0	-44.43	359.61	7.50	-36.93
O=C([O-])C1=CC=C(N2CCCN(C(=O)C3=CNC4=NC=NC4=C3)CC2)[NH+]=C1	REAL300004311046	1	45	0.0	-60.13	364.93	7.50	-52.63
O=C([O-])C1=CC=C(N2CCCN(C(=O)C3=NC4=NC=CN=C4C=C3)CC2)[NH+]=C1	REAL300004311047	1	46	0.0	-45.78	368.89	7.16	-38.62
CC1OCCC1C(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004311048	1	47	0.0	-47.23	357.90	6.28	-40.95
O=C([O-])C1=CC=C(N2CCCN(C(=O)C3=CC(C4=CC=CC=N4)=NO3)CC2)[NH+]=C1	REAL300004311049	1	48	0.0	-47.58	391.60	7.80	-39.78
CCNC1=NC=C(C(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)S1	REAL300004311050	1	47	0.0	-49.91	376.72	6.20	-43.71
O=C([O-])C1=CC=C(N2CCCN(C(=O)C3=NOC(CO)=C3)CC2)[NH+]=C1	REAL300004311051	1	43	0.0	-45.86	346.90	3.93	-41.93
CC1=CC(C)=NC(=O)N1CC(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004311052	1	51	0.0	-62.86	403.31	6.78	-56.08
CCCC1CC(C(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)CCO1	REAL300004311053	1	56	0.0	-41.51	411.45	8.95	-32.56
CC1=NNC(C)=C1C(C)CC(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004311054	1	55	0.0	-45.58	412.16	8.24	-37.34
O=C([O-])C1=CC=C(N2CCCN(C(=O)C3=CC=NC(N4CCCC4)=N3)CC2)[NH+]=C1	REAL300004311055	1	53	0.0	-43.26	402.18	9.36	-33.90
O=C([O-])C1=CC=C(N2CCCN(C(=O)C3CCC4=NC=CN4C3)CC2)[NH+]=C1	REAL300004311056	1	50	0.0	-49.74	377.08	9.19	-40.55
O=C([O-])C1=CC=C(N2CCCN(C(=O)C3CCN4C=CN=C4C3)CC2)[NH+]=C1	REAL300004311057	1	50	0.0	-47.41	376.83	9.18	-38.23
O=C([O-])C1=CC=C(N2CCCN(C(=O)C3CCC4=CN=CN4C3)CC2)[NH+]=C1	REAL300004311058	1	50	0.0	-49.54	376.93	9.90	-39.64
CC1(C)CCC(C(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)O1	REAL300004311059	1	50	0.0	-50.86	377.65	8.25	-42.61
O=C([O-])C1=CC=C(N2CCCN(C(=O)C3(N4CCOCC4)CC3)CC2)[NH+]=C1	REAL300004311060	1	53	0.0	-43.31	384.78	5.84	-37.47
CC(C)(O)C1CCC(C(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)CC1	REAL300004311061	1	59	0.0	-39.62	418.91	7.62	-32.00
O=C([O-])C1=CC=C(N2CCCN(C(=O)CC3CS(=O)(=O)C3)CC2)[NH+]=C1	REAL300004311062	1	46	0.0	-54.31	370.27	4.65	-49.66
CC(C)N1C=CC(CC(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)=N1	REAL300004311063	1	52	0.0	-48.81	405.74	8.84	-39.97
CC1=C(C(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C2=C(N=CNC2=O)O1	REAL300004311064	1	48	0.0	-57.36	389.74	5.14	-52.22
O=C([O-])C1=CC=C(N2CCCN(C(=O)CCC3=CC=CN=C3)CC2)[NH+]=C1	REAL300004311065	1	48	0.0	-47.55	380.39	8.54	-39.01
O=C([O-])C1=CC=C(N2CCCN(C(=O)C3=CC=CN=C3N3CCCC3)CC2)[NH+]=C1	REAL300004311066	1	54	0.0	-48.40	416.20	8.67	-39.73
O=C([O-])C1=CC=C(N2CCCN(C(=O)CCC3=NC4=CC=CC=C4N3)CC2)[NH+]=C1	REAL300004311067	1	52	0.0	-48.24	411.81	9.02	-39.22
O=C([O-])C1=CC=C(N2CCCN(C(=O)C3=CC4=CC=C(F)C=C4S3)CC2)[NH+]=C1	REAL300004311068	1	46	0.0	-47.33	375.91	9.63	-37.70
O=C([O-])C1=CC=C(N2CCCN(C(=O)C3=CC(N4CCCC4)=CC=N3)CC2)[NH+]=C1	REAL300004311069	1	54	0.0	-43.62	411.67	8.47	-35.15
O=C([O-])C1=CC=C(N2CCCN(C(=O)C3=CC=NC4=CC=CC=C43)CC2)[NH+]=C1	REAL300004311070	1	48	0.0	-48.81	378.27	8.84	-39.97
CN(C)C1=CC=C(CCC(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C=C1	REAL300004311071	1	57	0.0	-43.74	436.00	10.86	-32.88
O=C([O-])C1=CC=C(N2CCCN(C(=O)CCCC[NH+]3CCCC3)CC2)N=C1	REAL300004311072	0	57	0.0	-71.71	427.05	10.25	-61.46
CN(CC(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1)C1=CC=CC=C1	REAL300004311073	1	51	0.0	-46.22	394.28	9.86	-36.36
CN(C)C1=CC=NC(C(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)=C1	REAL300004311075	1	50	0.0	-44.08	382.95	8.23	-35.85
CC(=CC(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1)C1=CC=CC(Cl)=C1	REAL300004311076	1	50	0.0	-42.20	411.26	11.56	-30.64
CN1CCOCC1C(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004311077	1	49	0.0	-41.87	369.01	4.30	-37.57
CN1C=CC(CCC(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)=N1	REAL300004311078	1	49	0.0	-47.59	388.38	8.01	-39.58
O=C([O-])C1=CC=C(N2CCCN(C(=O)C3=CC4=C(C=CO4)N3)CC2)[NH+]=C1	REAL300004311079	1	44	0.0	-50.62	347.41	7.14	-43.48
CC1=CC2=C(C(=O)N3CCCN(C4=CC=C(C(=O)[O-])C=[NH+]4)CC3)C=NN2C=C1	REAL300004311080	1	49	0.0	-48.76	389.03	8.90	-39.86
O=C([O-])C1=CC=C(N2CCCN(C(=O)C3=C(C4CC4)N=NS3)CC2)[NH+]=C1	REAL300004311081	1	45	0.0	-50.24	362.41	7.02	-43.22
O=C([O-])C1=CC=C(N2CCCN(C(=O)C3=CNC4=NC=CC4=C3)CC2)[NH+]=C1	REAL300004311082	1	46	0.0	-54.21	372.08	7.89	-46.32
O=C([O-])C1=CC=C(N2CCCN(C(=O)C3=CN=C4NC=CC4=C3)CC2)[NH+]=C1	REAL300004311082	1	46	0.0	-50.09	363.97	7.71	-42.38
O=C([O-])C1=CC=C(N2CCCN(C(=O)CC3=CN=CS3)CC2)[NH+]=C1	REAL300004311083	1	42	0.0	-50.24	343.27	7.18	-43.06
O=C([O-])C1=CC=C(N2CCCN(C(=O)C3=CC=C(C4=NNC=C4)S3)CC2)[NH+]=C1	REAL300004311084	1	47	0.0	-53.54	384.48	7.39	-46.15
O=C([O-])C1=CC=C(N2CCCN(C(=O)C3=CC(=O)NN=C3)CC2)[NH+]=C1	REAL300004311085	1	42	0.0	-53.37	332.29	3.74	-49.63
O=C([O-])C1=CC=C(N2CCCN(C(=O)C3=CC=NN3CC(F)(F)F)CC2)[NH+]=C1	REAL300004311086	1	46	0.0	-48.36	377.59	7.35	-41.01
CC(C)CC(C(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1)N1C=CN=C1	REAL300004311087	1	55	0.0	-46.67	419.68	10.76	-35.91
CC1=COC(C)=C1C(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004311088	1	46	0.0	-45.73	368.09	7.99	-37.74
CCC1=NN(C)C=C1C(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004311089	1	49	0.0	-50.03	385.03	7.58	-42.45
C=CC(C)(O)C(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004311090	1	44	0.0	-44.12	338.09	4.66	-39.46
O=C([O-])C1=CC=C(N2CCCN(C(=O)C3=NN4CCCCC4=C3)CC2)[NH+]=C1	REAL300004311091	1	50	0.0	-45.57	383.77	8.50	-37.07
O=C([O-])C1=CC=C(N2CCCN(C(=O)C3=C(N4C=CN=N4)C=CS3)CC2)[NH+]=C1	REAL300004311092	1	46	0.0	-53.38	385.09	7.64	-45.74
CCC(C)(C)C1=CC=C(C(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C=C1	REAL300004311093	1	58	0.0	-43.22	425.15	11.71	-31.51
CC(=O)C1=CC=C(C(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)N1	REAL300004311094	1	46	0.0	-47.36	367.46	7.17	-40.19
COC1=CC=C(C(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C(C)=C1OC	REAL300004311095	1	54	0.0	-48.98	418.34	8.49	-40.49
COCCN1N=CC=C1C(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004311096	1	50	0.0	-48.25	392.51	5.98	-42.27
CC1=C(C(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)N(C)C=C1	REAL300004311097	1	47	0.0	-46.86	370.77	8.64	-38.22
CC1=CC=C(C(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)N=N1	REAL300004311098	1	44	0.0	-43.26	350.29	6.76	-36.50
O=C([O-])C1=CC=C(N2CCCN(C(=O)C3=CN(C4=CC=NC=C4)N=C3)CC2)[NH+]=C1	REAL300004311099	1	49	0.0	-49.29	393.78	7.69	-41.60
CCC1(C(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)CCOCC1	REAL300004311100	1	53	0.0	-47.89	375.75	7.13	-40.76
O=C([O-])C1=CC=C(N2CCCN(C(=O)C3=CN(CC4CC4)N=N3)CC2)[NH+]=C1	REAL300004311101	1	49	0.0	-43.60	391.21	7.76	-35.84
CCCN1C=C(C(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)N=N1	REAL300004311102	1	48	0.0	-44.19	377.55	7.26	-36.93
CC(C)N1C=C(C(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)N=N1	REAL300004311103	1	48	0.0	-43.27	377.53	6.79	-36.48
O=C([O-])C1=CC=C(N2CCCN(C(=O)C3=CNN=C3C3=CSC=C3)CC2)[NH+]=C1	REAL300004311104	1	47	0.0	-52.83	389.56	7.56	-45.27
CC(CC1=CN(C)N=C1)C(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004311106	1	52	0.0	-48.76	399.62	8.21	-40.55
O=C([O-])C1=CC=C(N2CCCN(C(=O)C3=COC(CO)=C3)CC2)[NH+]=C1	REAL300004311107	1	44	0.0	-51.46	348.57	3.92	-47.54
CC1=NC2=CC=NN2C=C1C(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004311108	1	48	0.0	-49.50	385.34	7.88	-41.62
CC(=O)C1=CC(C(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)=CC=C1C	REAL300004311109	1	51	0.0	-50.45	397.33	9.64	-40.81
CC1=CC2=C(C(=O)N3CCCN(C4=CC=C(C(=O)[O-])C=[NH+]4)CC3)N=CN2C=C1	REAL300004311110	1	49	0.0	-47.61	383.20	11.68	-35.93
CCC1=CC=CN=C1C(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004311111	1	48	0.0	-45.61	376.54	8.28	-37.33
CC1=CC(C(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)=NN1C(C)C1CC1	REAL300004311112	1	56	0.0	-44.94	432.59	10.44	-34.50
CN(C)CC1=CC(C(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)=NO1	REAL300004311113	1	50	0.0	-43.31	391.74	6.14	-37.17
CCC(CC)N1N=C(C)C=C1C(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004311114	1	58	0.0	-46.75	437.56	9.87	-36.88
COC1=CC=CN2N=CC(C(=O)N3CCCN(C4=CC=C(C(=O)[O-])C=[NH+]4)CC3)=C12	REAL300004311115	1	50	0.0	-50.15	393.90	8.58	-41.57
O=C([O-])C1=CC=C(N2CCCN(C(=O)C3=CN(C4CCC4)N=C3)CC2)[NH+]=C1	REAL300004311116	1	50	0.0	-44.30	383.73	8.67	-35.63
O=C([O-])C1=CC=C(N2CCCN(C(=O)C3=CC4=NC=CC=C4O3)CC2)[NH+]=C1	REAL300004311117	1	45	0.0	-49.27	360.81	7.52	-41.75
O=C([O-])C1=CC=C(N2CCCN(C(=O)C3=CC=NN3C3CCC3)CC2)[NH+]=C1	REAL300004311118	1	50	0.0	-46.72	384.47	8.30	-38.42
CC1=C(C=CC(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)SC=N1	REAL300004311119	1	46	0.0	-46.48	379.43	7.69	-38.79
O=C([O-])C1=CC=C(N2CCCN(C(=O)C=CC3=CC=C(Cl)C=C3)CC2)[NH+]=C1	REAL300004311120	1	47	0.0	-45.94	391.32	10.40	-35.54
O=C([O-])C1=CC=C(N2CCCN(C(=O)C3=CC=CC4=C3OCC4)CC2)[NH+]=C1	REAL300004311121	1	48	0.0	-51.77	368.80	8.58	-43.19
CC1=C(C(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C=C(C(C)(C)C)O1	REAL300004311122	1	55	0.0	-44.67	425.71	9.99	-34.68
CC1=CC(CCC(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)=NO1	REAL300004311123	1	48	0.0	-46.23	383.98	8.30	-37.93
CC(C)[N@@H+]1CCCC1C(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=N2)CC1	REAL300004311124	0	54	0.0	-72.55	384.94	10.04	-62.51
CC(C)[N@H+]1CCCC1C(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=N2)CC1	REAL300004311124	1	54	0.0	-66.16	374.08	8.92	-57.24
O=C([O-])C1=CC=C(N2CCCN(C(=O)C3=C(C4CC4)OC(C4CC4)=C3)CC2)[NH+]=C1	REAL300004311125	1	54	0.0	-44.97	426.60	11.19	-33.78
CC[C@@H]1OCC[C@H]1C(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004311126	1	50	0.0	-47.33	380.23	7.27	-40.06
CC1=CC=CC=C1C(C)C(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004311127	1	52	0.0	-42.81	396.87	10.63	-32.18
COC1=NN(C)C=C1C(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004311128	1	47	0.0	-54.17	376.70	4.23	-49.94
COC1=CC(C(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)=NC=N1	REAL300004311129	1	45	0.0	-44.97	360.24	6.14	-38.83
COC1=NC=CC(C(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)=N1	REAL300004311130	1	45	0.0	-43.11	359.14	4.93	-38.18
O=C([O-])C1=CC=C(N2CCCN(C(=O)C3=CC=C(C(F)(F)F)O3)CC2)[NH+]=C1	REAL300004311131	1	43	0.0	-43.08	361.16	8.13	-34.95
CC1(C)C(C)(C)C1(C)C(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004311132	1	55	0.0	-44.22	384.80	10.17	-34.05
CC1(C(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)CC=CC1	REAL300004311134	1	47	0.0	-47.21	349.81	8.37	-38.84
CC1=CN=C(C(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C(C)=C1	REAL300004311135	1	48	0.0	-46.12	381.21	7.82	-38.30
O=C([O-])C1=CC=C(N2CCCN(C(=O)C3=CC=NC(C4=CC=CO4)=C3)CC2)[NH+]=C1	REAL300004311136	1	49	0.0	-53.12	390.36	8.16	-44.96
O=C([O-])C1=CC=C(N2CCCN(C(=O)C3=CN=CC(C(F)(F)F)=N3)CC2)[NH+]=C1	REAL300004311137	1	44	0.0	-42.12	365.55	6.98	-35.14
O=C([O-])C1=CC=C(N2CCCN(C(=O)C3=C4C=COC4=CC=N3)CC2)[NH+]=C1	REAL300004311138	1	45	0.0	-47.07	355.38	8.44	-38.63
O=C([O-])C1=CC=C(N2CCCN(C(=O)C34CCOC3CCCC4)CC2)[NH+]=C1	REAL300004311139	1	54	0.0	-44.42	379.96	7.63	-36.79
CC1=CN=C(C(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C=C1C	REAL300004311140	1	48	0.0	-43.54	370.56	9.05	-34.49
C[NH+]1CCC(OCC(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=N3)CC2)CC1	REAL300004311141	0	55	0.0	-79.50	414.00	9.38	-70.12
O=C([O-])C1=CC=C(N2CCCN(C(=O)C3=CN4CCCCC4=N3)CC2)[NH+]=C1	REAL300004311142	1	50	0.0	-43.87	382.85	9.65	-34.22
CC1=NN(CC(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C2=NC=CC=C12	REAL300004311143	1	51	0.0	-51.13	409.03	9.00	-42.13
CN1N=C(C2CC2)C=C1C(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004311144	1	50	0.0	-47.99	387.60	8.28	-39.71
O=C([O-])C1=CC=C(N2CCCN(C(=O)C3=CC=C(CC4CC4)S3)CC2)[NH+]=C1	REAL300004311145	1	50	0.0	-47.02	398.97	10.18	-36.84
COC1=CC(CC(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)=CC(OC)=C1	REAL300004311146	1	54	0.0	-50.20	424.69	7.99	-42.21
O=C([O-])C1=CC=C(N2CCCN(C(=O)C3CCC4=CNN=C43)CC2)[NH+]=C1	REAL300004311147	1	47	0.0	-40.26	365.51	7.10	-33.16
O=C([O-])C1=CC=C(N2CCCN(C(=O)CC3CCCOCC3)CC2)[NH+]=C1	REAL300004311148	1	53	0.0	-47.14	381.41	8.24	-38.90
O=C([O-])C1=CC=C(N2CCCN(C(=O)[C@]34CCO[C@@H]3CCCCC4)CC2)[NH+]=C1	REAL300004311149	1	57	0.0	-40.72	361.94	9.01	-31.71
CC12CCC(C(=O)N3CCCN(C4=CC=C(C(=O)[O-])C=[NH+]4)CC3)(CC1)CO2	REAL300004311150	1	54	0.0	-44.27	382.00	8.08	-36.19
CC1CCC(C)(C(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)CC1	REAL300004311151	1	55	0.0	-45.50	389.25	9.49	-36.01
CC(C)C1=C(C(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)SN=N1	REAL300004311152	1	47	0.0	-49.39	374.40	6.82	-42.57
O=C([O-])C1=CC=C(N2CCCN(C(=O)C3CCCC4=C3NN=C4)CC2)[NH+]=C1	REAL300004311153	1	50	0.0	-46.10	379.79	7.47	-38.63
CC1(C2=CC=CC(C(=O)N3CCCN(C4=CC=C(C(=O)[O-])C=[NH+]4)CC3)=C2)CC1	REAL300004311154	1	53	0.0	-46.10	405.32	10.92	-35.18
C=CCN1C=C(C(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C=N1	REAL300004311155	1	47	0.0	-47.08	375.43	7.75	-39.33
CN1C=C(CC(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)N=N1	REAL300004311156	1	45	0.0	-54.91	359.57	6.23	-48.68
CC1=NOC(CCC(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)=C1	REAL300004311157	1	48	0.0	-47.82	384.01	8.35	-39.47
O=C([O-])C1=CC=C(N2CCCN(C(=O)C3=NOC(C4CCC4)=C3)CC2)[NH+]=C1	REAL300004311158	1	49	0.0	-40.97	381.01	9.81	-31.16
O=C([O-])C1=CC=C(N2CCCN(C(=O)C3=NOC=C3C3=CC=CC=C3)CC2)[NH+]=C1	REAL300004311159	1	49	0.0	-45.32	389.98	10.29	-35.03
CC(C(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1)C1=CC(F)=CC(F)=C1	REAL300004311160	1	49	0.0	-48.62	389.76	9.74	-38.88
CC1(C)C(CC(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C1(C)C	REAL300004311161	1	55	0.0	-45.82	408.14	10.04	-35.78
CC[C@H](C)[C@H](O)C(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004311162	1	49	0.0	-44.41	354.69	7.74	-36.67
CC1(C)CC2(CC(C(=O)N3CCCN(C4=CC=C(C(=O)[O-])C=[NH+]4)CC3)C2)C1	REAL300004311163	1	56	0.0	-45.13	417.64	10.48	-34.65
C[C@@H]1C[C@H](C(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)CC(C)(C)C1	REAL300004311164	1	58	0.0	-43.46	412.80	10.75	-32.71
COC1=CC=C(C(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C(OC)=N1	REAL300004311165	1	50	0.0	-48.70	401.53	4.19	-44.51
CC(C)CC(C(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1)C(C)C	REAL300004311166	1	57	0.0	-45.04	413.25	10.00	-35.04
CC1(C)C2CCC(C2)C1C(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004311167	1	56	0.0	-45.36	391.56	10.66	-34.70
C[C@@H](C(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1)N1C=NN=N1	REAL300004311168	1	44	0.0	-58.32	348.82	6.00	-52.32
COC1=CC=CC(C)=C1C(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004311169	1	50	0.0	-45.86	390.52	8.31	-37.55
O=C([O-])C1=CC=C(N2CCCN(C(=O)C3(C4=CC=CS4)CC3)CC2)[NH+]=C1	REAL300004311170	1	47	0.0	-44.02	381.90	9.58	-34.44
O=C([O-])C1=CC=C(N2CCCN(C(=O)C3(C4CCOCC4)CC3)CC2)[NH+]=C1	REAL300004311171	1	54	0.0	-48.24	396.79	8.24	-40.00
CC1(C(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)CC2CCC(C1)S2	REAL300004311172	1	54	0.0	-58.97	369.81	9.42	-49.55
O=C([O-])C1=CC=C(N2CCCN(C(=O)[C@@H]3CCO[C@H]3C(F)(F)F)CC2)[NH+]=C1	REAL300004311173	1	47	0.0	-46.68	371.05	7.29	-39.39
O=C([O-])C1=CC=C(N2CCCN(C(=O)C(O)C3=CC=CC4=C3OCC4)CC2)[NH+]=C1	REAL300004311174	1	52	0.0	-42.75	401.19	7.24	-35.51
O=C([O-])C1=CC=C(N2CCCN(C(=O)CC(O)C3CCCC3)CC2)[NH+]=C1	REAL300004311175	1	53	0.0	-48.53	400.04	7.35	-41.18
O=C([O-])C1=CC=C(N2CCCN(C(=O)C3=NN(CC(F)(F)F)C=C3)CC2)[NH+]=C1	REAL300004311176	1	46	0.0	-47.46	379.35	8.32	-39.14
CC1(OCC(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)CCCC1	REAL300004311177	1	53	0.0	-49.32	397.74	9.31	-40.01
O=C([O-])C1=CC=C(N2CCCN(C(=O)C3=CC4=CC=CC=C4C=N3)CC2)[NH+]=C1	REAL300004311178	1	48	0.0	-45.38	377.90	10.14	-35.24
O=C([O-])C1=CC=C(N2CCCN(C(=O)CCC3CC(F)(F)C3)CC2)[NH+]=C1	REAL300004311179	1	49	0.0	-48.39	387.13	9.55	-38.84
O=C([O-])C1=CC=C(N2CCCN(C(=O)[C@@H]3[C@H]4CCCO[C@H]43)CC2)[NH+]=C1	REAL300004311180	1	48	0.0	-43.88	361.53	7.82	-36.06
CC1(C)COCC(CC(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)O1	REAL300004311181	1	54	0.0	-48.77	406.56	7.79	-40.98
CC1(C)CC(C(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)CCO1	REAL300004311182	1	53	0.0	-45.62	383.66	8.02	-37.60
O=C([O-])C1=CC=C(N2CCCN(C(=O)CCCCC(F)(F)F)CC2)[NH+]=C1	REAL300004311183	1	48	0.0	-47.09	386.77	9.24	-37.85
O=C([O-])C1=CC=C(N2CCCN(C(=O)[C@H]3C[C@@H](OC(F)F)C3)CC2)[NH+]=C1	REAL300004311184	1	47	0.0	-45.53	374.10	7.22	-38.31
CC1(C)CC1CCC(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004311185	1	52	0.0	-45.76	397.30	10.01	-35.75
CC(C)(C)C1=CC=CC(C(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)=N1	REAL300004311186	1	54	0.0	-42.29	399.19	9.88	-32.41
O=C([O-])C1=CC=C(N2CCCN(C(=O)C3=CC=CC(N4C=NC=N4)=N3)CC2)[NH+]=C1	REAL300004311187	1	48	0.0	-46.27	381.58	11.24	-35.03
CC(C)(C)N1N=CC=C1C(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004311188	1	52	0.0	-45.90	386.60	8.11	-37.79
O=C([O-])C1=CC=C(N2CCCN(C(=O)[C@@H]3CCC[C@H]3C3CC3)CC2)[NH+]=C1	REAL300004311189	1	53	0.0	-45.41	391.76	10.21	-35.20
CC1=NC2=C(CCCC2CC(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)O1	REAL300004311190	1	55	0.0	-48.38	419.81	8.20	-40.18
COC1CCCC1C(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004311191	1	50	0.0	-47.44	374.35	7.91	-39.53
O=C([O-])C1=CC=C(N2CCCN(C(=O)C3CC4CCCC43)CC2)[NH+]=C1	REAL300004311192	1	50	0.0	-45.13	369.39	9.20	-35.93
CCC1=NC(C(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)=CS1	REAL300004311193	1	45	0.0	-42.79	365.80	7.98	-34.81
O=C([O-])C1=CC=C(N2CCCN(C(=O)C3=NNC=C3C3CC3)CC2)[NH+]=C1	REAL300004311194	1	47	0.0	-46.03	364.68	7.88	-38.15
O=C([O-])C1=CC=C(N2CCCN(C(=O)C3CCC4CC4CC3)CC2)[NH+]=C1	REAL300004311195	1	53	0.0	-42.73	378.92	9.95	-32.78
O=C([O-])C1=CC=C(N2CCCN(C(=O)CC3CCC=CCC3)CC2)[NH+]=C1	REAL300004311196	1	53	0.0	-45.04	390.10	10.20	-34.84
CC(=O)N1CSC[C@@H]1C(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004311197	1	48	0.0	-45.13	383.38	7.04	-38.09
O=C([O-])C1=CC=C(N2CCCN(C(=O)C3=CCCOCC3)CC2)[NH+]=C1	REAL300004311198	1	48	0.0	-43.24	364.14	7.17	-36.07
CC1(C)CCC=C(C(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C1	REAL300004311199	1	53	0.0	-44.47	395.05	9.58	-34.89
COCC1(C(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)CCCCO1	REAL300004311200	1	54	0.0	-39.82	391.52	7.34	-32.48
O=C([O-])C1=CC=C(N2CCCN(C(=O)C(O)C3CCCCCCC3)CC2)[NH+]=C1	REAL300004311201	1	59	0.0	-45.26	408.32	8.22	-37.04
CC1=CC(C(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)=C2CCCCC2=N1	REAL300004311202	1	55	0.0	-46.11	419.64	9.60	-36.51
O=C([O-])C1=CC=C(N2CCCN(C(=O)C=CC3=CC=CN=C3)CC2)[NH+]=C1	REAL300004311203	1	46	0.0	-44.81	369.23	8.47	-36.34
CN1C=C([C@@H]2OCC[C@H]2C(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C=N1	REAL300004311204	1	54	0.0	-50.64	420.85	7.33	-43.31
CC(C)C1=CC(C(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)=C(C(C)C)O1	REAL300004311205	1	58	0.0	-45.36	438.98	10.68	-34.68
O=C([O-])C1=CC=C(N2CCCN(C(=O)C3=CC=C(C4CC4)O3)CC2)[NH+]=C1	REAL300004311206	1	47	0.0	-44.24	373.46	9.21	-35.03
COC1=CC=C(CC(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C(C)=C1	REAL300004311207	1	53	0.0	-47.50	410.12	9.51	-37.99
CN1N=C(C(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C=C1C(F)F	REAL300004311208	1	46	0.0	-46.70	371.79	7.63	-39.07
CC(C)CC1=NC=C(C(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)S1	REAL300004311209	1	51	0.0	-47.47	406.43	8.70	-38.77
CC1(CCC(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)CC1	REAL300004311210	1	49	0.0	-46.56	367.98	9.65	-36.91
O=C([O-])C1=CC=C(N2CCCN(C(=O)[C@H]3[C@H]4[C@@H]3[C@@H]3CC[C@H]4C3)CC2)[NH+]=C1	REAL300004311211	1	51	0.0	-45.68	374.67	10.58	-35.10
CC1CC2CC2CC1C(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004311212	1	53	0.0	-44.96	380.47	9.90	-35.06
CCCC1=CC=CC=C1C(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004311213	1	52	0.0	-42.89	400.45	10.30	-32.59
COC12CCC(C(=O)N3CCCN(C4=CC=C(C(=O)[O-])C=[NH+]4)CC3)(CC1)CC2	REAL300004311214	1	57	0.0	-45.95	397.53	8.49	-37.46
O=C([O-])C1=CC=C(N2CCCN(C(=O)CC3=NOC(C4CC4)=C3)CC2)[NH+]=C1	REAL300004311215	1	49	0.0	-49.69	391.29	9.44	-40.25
CCC1=NC(C(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)=CN1	REAL300004311216	1	46	0.0	-43.55	361.85	7.51	-36.04
O=C([O-])C1=CC=C(N2CCCN(C(=O)C=CC3=CC=CC=C3)CC2)[NH+]=C1	REAL300004311217	1	47	0.0	-46.10	373.27	9.99	-36.11
O=C([O-])C1=CC=C(N2CCCN(C(=O)C=CC3=CC=CC=C3Cl)CC2)[NH+]=C1	REAL300004311218	1	47	0.0	-48.25	388.91	10.32	-37.93
O=C([O-])C1=CC=C(N2CCCN(C(=O)C=CC3=CC=CC(F)=C3)CC2)[NH+]=C1	REAL300004311219	1	47	0.0	-48.42	379.68	10.06	-38.36
O=C([O-])C1=CC=C(N2CCCN(C(=O)C3=CC=C4SC=NC4=C3)CC2)[NH+]=C1	REAL300004311220	1	45	0.0	-51.46	368.70	7.78	-43.68
CSC1=CC=C(CCC(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C=C1	REAL300004311221	1	53	0.0	-44.21	425.09	11.49	-32.72
CC1=NC=C([N+](=O)[O-])N1CC(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004311222	1	48	0.0	-54.91	393.16	9.61	-45.30
COC1=CC(=O)NC=C1C(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004311223	1	47	0.0	-54.88	378.85	4.97	-49.91
CCCCS(=O)(=O)CC(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004311224	1	51	0.0	-63.47	410.14	6.03	-57.44
O=C([O-])C1=CC=C(N2CCCN(C(=O)COC3CCCCCC3)CC2)[NH+]=C1	REAL300004311225	1	56	0.0	-48.40	413.42	9.81	-38.59
O=C([O-])C1=CC=C(N2CCCN(C(=O)[C@@H]3C[C@@H]4CCCC[C@H]34)CC2)[NH+]=C1	REAL300004311226	1	53	0.0	-43.93	384.73	9.89	-34.04
COC1(C(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)CCCCCC1	REAL300004311227	1	56	0.0	-43.46	390.37	8.58	-34.88
O=C([O-])C1=CC=C(N2CCCN(C(=O)C3=CC=CC4=C3CCCCC4)CC2)[NH+]=C1	REAL300004311228	1	56	0.0	-44.32	411.36	11.35	-32.97
O=C([O-])C1=CC=C(N2CCCN(C(=O)C3=CC=CC=C3C3CCC3)CC2)[NH+]=C1	REAL300004311229	1	53	0.0	-44.80	401.66	10.98	-33.82
O=C([O-])C1=CC=C(N2CCCN(C(=O)C3=CC=CC=C3N3C=CC=C3)CC2)[NH+]=C1	REAL300004311230	1	51	0.0	-49.52	405.85	11.37	-38.15
CC(C)(C(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1)C(F)C1=CC=CC=C1	REAL300004311231	1	55	0.0	-49.33	408.40	10.65	-38.68
CC1(C2=CC=C(C(=O)N3CCCN(C4=CC=C(C(=O)[O-])C=[NH+]4)CC3)C=C2)CC1	REAL300004311232	1	53	0.0	-43.45	401.26	11.42	-32.03
CC(C)CC1=CC=C(C(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)S1	REAL300004311233	1	52	0.0	-47.06	405.68	9.89	-37.17
O=C([O-])C1=CC=C(N2CCCN(C(=O)C3=CC=C(OC4CC4)C=C3)CC2)[NH+]=C1	REAL300004311234	1	51	0.0	-44.52	395.47	9.50	-35.02
O=C([O-])C1=CC=C(N2CCCN(C(=O)C3=NC=CC4=NC=NC=C43)CC2)[NH+]=C1	REAL300004311235	1	46	0.0	-47.23	373.64	6.87	-40.36
O=C([O-])C1=CC=C(N2CCCN(C(=O)C3(O)CC(C4=CC=CC=C4)C3)CC2)[NH+]=C1	REAL300004311236	1	54	0.0	-45.05	415.65	8.20	-36.85
COC1=C(Cl)C=CC=C1C(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004311237	1	47	0.0	-51.09	381.15	9.24	-41.85
CC(C)C1=CC(C(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)=C(C(C)C)N1	REAL300004311238	1	59	0.0	-44.88	439.04	9.95	-34.93
CC1=NC(C(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)=C2CCCCN12	REAL300004311239	1	53	0.0	-44.53	398.61	10.39	-34.14
CC1=NOC=C1CC(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004311240	1	45	0.0	-53.42	355.33	7.91	-45.51
O=C([O-])C1=CC=C(N2CCCN(C(=O)C3=CN4CCOCC4=C3)CC2)[NH+]=C1	REAL300004311241	1	49	0.0	-45.20	375.98	7.88	-37.32
O=C([O-])C1=CC=C(N2CCCN(C(=O)C(CC3=CC=CC=C3)C3CC3)CC2)[NH+]=C1	REAL300004311242	1	56	0.0	-45.26	417.87	11.57	-33.69
COC1(CC(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)CC1	REAL300004311243	1	47	0.0	-47.75	366.21	6.69	-41.06
O=C([O-])C1=CC=C(N2CCCN(C(=O)CC3CCC4CC4C3)CC2)[NH+]=C1	REAL300004311244	1	53	0.0	-42.88	391.04	10.56	-32.32
CC1=NSC(C(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)=C1	REAL300004311245	1	42	0.0	-48.09	339.84	6.46	-41.63
CC(C)C1=C(C(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C=CN1	REAL300004311246	1	50	0.0	-45.84	384.21	8.42	-37.42
CC1=CN=C2C(=C1)C=NN2CC(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004311247	1	51	0.0	-52.89	403.55	9.30	-43.59
O=C([O-])C1=CC=C(N2CCCN(C(=O)C3=C4C=CC=CN4C=N3)CC2)[NH+]=C1	REAL300004311248	1	46	0.0	-47.44	361.74	11.05	-36.39
CC1=CC=CN2N=C(C(=O)N3CCCN(C4=CC=C(C(=O)[O-])C=[NH+]4)CC3)C=C12	REAL300004311249	1	49	0.0	-47.05	387.62	9.45	-37.60
CC1=CC2=CC=NC=C2C(C(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)=C1	REAL300004311250	1	51	0.0	-49.24	400.01	9.56	-39.68
CC(C)(C)OCCOCCC(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004311251	1	59	0.0	-46.63	449.46	7.94	-38.69
CN1N=CC2=NC=C(C(=O)N3CCCN(C4=CC=C(C(=O)[O-])C=[NH+]4)CC3)C=C21	REAL300004311252	1	48	0.0	-51.96	381.77	6.47	-45.49
CCOCCOCCC(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004311253	1	53	0.0	-46.91	415.16	6.80	-40.11
CC1(OCC(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)CCOCC1	REAL300004311254	1	54	0.0	-50.59	398.28	7.96	-42.63
CC1=CC=CN2C(CC(=O)N3CCCN(C4=CC=C(C(=O)[O-])C=[NH+]4)CC3)=CN=C12	REAL300004311255	1	52	0.0	-54.20	411.37	10.63	-43.57
O=C([O-])C1=CC=C(N2CCCN(C(=O)[C@@H]3C[C@H]3C3CCCO3)CC2)[NH+]=C1	REAL300004311256	1	51	0.0	-46.51	394.22	8.04	-38.47
CC1=C(C(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C(C2CCCC2)=NO1	REAL300004311257	1	55	0.0	-47.00	428.13	9.98	-37.02
CC1=CSC(CC(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)=C1	REAL300004311258	1	46	0.0	-47.87	376.01	9.29	-38.58
CN1C=C(C2(C(=O)N3CCCN(C4=CC=C(C(=O)[O-])C=[NH+]4)CC3)CCCO2)C=N1	REAL300004311259	1	54	0.0	-42.37	415.73	7.73	-34.64
O=C([O-])C1=CC=C(N2CCCN(C(=O)C=CC3=CC=C(C4CC4)C=C3)CC2)[NH+]=C1	REAL300004311260	1	54	0.0	-46.00	422.45	12.10	-33.90
C=CCCCC1=CC=C(C(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C=C1	REAL300004311261	1	56	0.0	-43.74	433.51	12.49	-31.25
O=C([O-])C1=CC=C(N2CCCN(C(=O)C3CC=CCO3)CC2)[NH+]=C1	REAL300004311262	1	45	0.0	-49.86	346.85	7.55	-42.31
O=C([O-])C1=CC=C(N2CCCN(C(=O)CC3=CC=CC4=NSN=C43)CC2)[NH+]=C1	REAL300004311263	1	47	0.0	-49.96	387.76	7.98	-41.98
NS(=O)(=O)CCCC(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004311264	1	47	0.0	-61.23	382.37	2.31	-58.92
CCC[N@@H+]1CCCC(C(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=N3)CC2)C1	REAL300004311265	0	57	0.0	-72.50	416.44	10.50	-62.00
CCC[N@H+]1CCCC(C(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=N3)CC2)C1	REAL300004311265	1	57	0.0	-76.26	416.82	10.11	-66.15
O=C([O-])C1=CC=C(N2CCCN(C(=O)C3=CC=CC=C3C3CC3)CC2)[NH+]=C1	REAL300004311266	1	50	0.0	-45.26	385.05	10.51	-34.75
O=C([O-])C1=CC=C(N2CCCN(C(=O)C3(C4CCCO4)CCCO3)CC2)[NH+]=C1	REAL300004311267	1	55	0.0	-46.50	399.24	7.89	-38.61
O=C([O-])C1=CC=C(N2CCCN(C(=O)C=CC3=NC=CS3)CC2)[NH+]=C1	REAL300004311268	1	43	0.0	-41.80	361.98	7.58	-34.22
O=C([O-])C1=CC=C(N2CCCN(C(=O)C=CC3=CC=C(F)C=C3F)CC2)[NH+]=C1	REAL300004311269	1	47	0.0	-49.40	386.57	10.00	-39.40
COC1=CC=C(C(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C=C1C	REAL300004311270	1	50	0.0	-47.14	388.31	8.49	-38.65
COC1=C(C(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C=CS1	REAL300004311271	1	44	0.0	-48.44	360.67	6.99	-41.45
C=C(C)CCCC(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004311272	1	49	0.0	-46.66	381.57	9.30	-37.36
COCC1(CC(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)CCCC1	REAL300004311273	1	56	0.0	-43.52	414.56	8.66	-34.86
N#CC1(C(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)CC=CC1	REAL300004311274	1	45	0.0	-45.36	352.46	7.90	-37.46
C[C@H](CC1CCCCC1)C(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004311275	1	58	0.0	-45.11	419.11	10.79	-34.32
CN1N=CC2=CC(CC(=O)N3CCCN(C4=CC=C(C(=O)[O-])C=[NH+]4)CC3)=CC=C21	REAL300004311276	1	52	0.0	-50.47	412.83	9.65	-40.82
CC1=CC(COCC(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)=NO1	REAL300004311277	1	49	0.0	-52.31	394.82	8.08	-44.23
CC1=CC=CC2=CC(C(=O)N3CCCN(C4=CC=C(C(=O)[O-])C=[NH+]4)CC3)=CN=C12	REAL300004311278	1	51	0.0	-48.07	393.90	9.43	-38.64
CCCN1C=C(C(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C(C)=N1	REAL300004311279	1	52	0.0	-49.70	406.93	8.33	-41.37
CCCN1N=CC(C(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)=C1C	REAL300004311280	1	52	0.0	-45.56	404.49	8.21	-37.35
COC1=CC=C(C=CC(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C(C)=C1	REAL300004311281	1	54	0.0	-47.12	421.59	9.73	-37.39
CC1=C(C(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)NN=C1C(F)(F)F	REAL300004311282	1	46	0.0	-47.85	381.41	6.63	-41.22
O=C([O-])C1=CC=C(N2CCCN(C(=O)C3=CC=NC=C3N3C=CC=N3)CC2)[NH+]=C1	REAL300004311283	1	49	0.0	-49.34	387.91	8.33	-41.01
O=C([O-])C1=CC=C(N2CCCN(C(=O)COC3=CC=CC=N3)CC2)[NH+]=C1	REAL300004311284	1	46	0.0	-46.12	369.89	7.01	-39.11
CC(C)C[N@@H+]1CCCC1C(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=N2)CC1	REAL300004311285	0	57	0.0	-68.97	417.52	10.64	-58.33
CC(C)C[N@H+]1CCCC1C(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=N2)CC1	REAL300004311285	1	57	0.0	-67.37	405.82	9.91	-57.46
O=C([O-])C1=CC=C(N2CCCN(C(=O)C[NH+]3CCC(CO)CC3)CC2)N=C1	REAL300004311286	0	55	0.0	-75.62	407.77	6.40	-69.22
CC(C)(CC1=CC=C(O)C=C1)C(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004311288	1	56	0.0	-46.65	419.03	7.60	-39.05
CC(C)(C(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1)C1CCCO1	REAL300004311289	1	53	0.0	-43.86	380.87	8.30	-35.56
CC1=CC(Cl)=CC(C)=C1C(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004311290	1	49	0.0	-43.81	397.48	10.01	-33.80
O=C([O-])C1=CC=C(N2CCCN(C(=O)C3CC4(C3)CC3(CCC3)C4)CC2)[NH+]=C1	REAL300004311291	1	57	0.0	-45.80	421.38	11.84	-33.96
C=C(C)CCC(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004311292	1	46	0.0	-45.51	359.81	8.51	-37.00
CCC(C(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1)C(C)C	REAL300004311293	1	51	0.0	-45.70	372.85	8.96	-36.74
O=C([O-])C1=CC=C(N2CCCN(C(=O)C3=C4SC=CC4=NC=C3)CC2)[NH+]=C1	REAL300004311294	1	45	0.0	-49.53	371.72	8.01	-41.52
O=C([O-])C1=CC=C(N2CCCN(C(=O)C3=COC4=C3COC4)CC2)[NH+]=C1	REAL300004311295	1	45	0.0	-51.39	350.18	5.84	-45.55
C=CCC1=CC=CC=C1C(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004311296	1	50	0.0	-42.88	392.49	10.17	-32.71
CC1(C)C2CCC1(C(=O)N1CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC1)CC2	REAL300004311297	1	56	0.0	-45.07	391.08	9.70	-35.37
CC(F)(F)C1(C(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)CCOCC1	REAL300004311298	1	53	0.0	-42.87	379.33	7.65	-35.22
O=C([O-])C1=CC=C(N2CCCN(C(=O)C3(C4CCCO4)CCC3)CC2)[NH+]=C1	REAL300004311299	1	54	0.0	-51.91	389.93	8.44	-43.47
O=C([O-])C1=CC=C(N2CCCN(C(=O)C3=CC=C(C4CCC4)N=C3)CC2)[NH+]=C1	REAL300004311300	1	52	0.0	-46.35	395.44	9.67	-36.68
CC1=CN2C=C(C(=O)N3CCCN(C4=CC=C(C(=O)[O-])C=[NH+]4)CC3)SC2=N1	REAL300004311301	1	46	0.0	-50.04	372.78	8.69	-41.35
O=C([O-])C1=CC=C(N2CCCN(C(=O)C(O)C3=CC=CC(Cl)=C3)CC2)[NH+]=C1	REAL300004311302	1	47	0.0	-42.31	384.75	7.40	-34.91
CC1=CC=C2SC(C(=O)N3CCCN(C4=CC=C(C(=O)[O-])C=[NH+]4)CC3)CC2=C1	REAL300004311303	1	51	0.0	-46.40	407.62	11.01	-35.39
O=C([O-])C1=CC=C(N2CCCN(C(=O)CC3=CC=C(C4CCC4)C=C3)CC2)[NH+]=C1	REAL300004311304	1	56	0.0	-44.92	429.24	12.27	-32.65
O=C([O-])C1=CC=C(N2CCCN(C(=O)CCC3=CON=C3)CC2)[NH+]=C1	REAL300004311305	1	45	0.0	-48.04	362.06	7.58	-40.46
CC1=CC(C2CC2)=NC=C1C(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004311306	1	52	0.0	-45.09	401.86	9.31	-35.78
O=C([O-])C1=CC=C(N2CCCN(C(=O)C3C4CCOCC43)CC2)[NH+]=C1	REAL300004311307	1	48	0.0	-42.90	350.68	8.54	-34.36
O=C([O-])C1=CC=C(N2CCCN(C(=O)[C@@H]3C[C@H]3C3=CC=NC=C3)CC2)[NH+]=C1	REAL300004311308	1	49	0.0	-48.98	386.83	9.07	-39.91
COCC1=NC=C(C(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C(=O)N1	REAL300004311309	1	49	0.0	-53.07	397.67	4.61	-48.46
CC1=CC=C(C(C)CC(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C=C1	REAL300004311310	1	55	0.0	-42.69	419.73	11.59	-31.10
CN1N=C(C(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C=C1C(F)(F)F	REAL300004311311	1	46	0.0	-45.29	379.56	7.78	-37.51
CCC1=C(C(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C=C(C)O1	REAL300004311312	1	49	0.0	-45.89	381.77	9.04	-36.85
O=C([O-])C1=CC=C(N2CCCN(C(=O)C3=CN(C4CC4(F)F)N=C3)CC2)[NH+]=C1	REAL300004311313	1	47	0.0	-49.25	381.07	7.94	-41.31
O=C([O-])C1=CC=C(N2CCCN(C(=O)C3=CC=C(Cl)N3)CC2)[NH+]=C1	REAL300004311314	1	41	0.0	-45.95	340.28	7.23	-38.72
CC1=C(C)NC(C(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)=C1	REAL300004311315	1	47	0.0	-48.74	361.83	8.12	-40.62
CN1N=NC2=CC=CC(C(=O)N3CCCN(C4=CC=C(C(=O)[O-])C=[NH+]4)CC3)=C21	REAL300004311316	1	48	0.0	-52.27	380.74	6.66	-45.61
CN1C=CC([C@@H]2C[C@H]2C(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)=N1	REAL300004311317	1	50	0.0	-47.31	396.67	8.76	-38.55
CC(C(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1)=C1CC1	REAL300004311318	1	44	0.0	-46.08	341.20	8.25	-37.83
O=C([O-])C1=CC=C(N2CCCN(C(=O)C3=C(C4CC4)OC=N3)CC2)[NH+]=C1	REAL300004311319	1	46	0.0	-43.42	364.64	7.00	-36.42
CCC1=CC(C(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)=C(C)O1	REAL300004311320	1	49	0.0	-46.04	381.76	9.04	-37.00
CN1C=CC(C2=CC(C(=O)N3CCCN(C4=CC=C(C(=O)[O-])C=[NH+]4)CC3)=NO2)=N1	REAL300004311321	1	49	0.0	-43.81	400.58	8.16	-35.65
CCC(F)(F)C(C)(C)C(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004311322	1	51	0.0	-52.83	377.28	8.53	-44.30
O=C([O-])C1=CC=C(N2CCCN(C(=O)COCCC3=CC=CS3)CC2)[NH+]=C1	REAL300004311323	1	50	0.0	-49.68	410.36	9.79	-39.89
COC(C(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1)C1CCCOC1	REAL300004311324	1	54	0.0	-48.10	401.62	7.21	-40.89
CN1C=CC2=CC(C(=O)N3CCCN(C4=CC=C(C(=O)[O-])C=[NH+]4)CC3)=CC=C21	REAL300004311325	1	50	0.0	-49.13	392.56	10.21	-38.92
O=C([O-])C1=CC=C(N2CCCN(C(=O)C3=C(F)C=C4OC=CC4=C3)CC2)[NH+]=C1	REAL300004311326	1	46	0.0	-50.26	372.84	8.89	-41.37
CCC(C)(C)CCCC(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004311327	1	57	0.0	-45.49	416.60	10.27	-35.22
CC1=CC=C([C@@H]2C[C@H]2C(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C=C1	REAL300004311328	1	53	0.0	-46.97	413.20	11.50	-35.47
O=C([O-])C1=CC=C(N2CCCN(C(=O)C3CCCNS3(=O)=O)CC2)[NH+]=C1	REAL300004311329	1	48	0.0	-52.53	378.51	2.90	-49.63
CC1OC2=CC=C(C(=O)N3CCCN(C4=CC=C(C(=O)[O-])C=[NH+]4)CC3)C=C2C1C	REAL300004311330	1	54	0.0	-47.29	415.38	9.66	-37.63
CCCC1=CC(C(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)=C(C)O1	REAL300004311331	1	52	0.0	-45.90	403.26	9.82	-36.08
CN1C=CC2=CC=NC(C(=O)N3CCCN(C4=CC=C(C(=O)[O-])C=[NH+]4)CC3)=C21	REAL300004311332	1	49	0.0	-47.65	388.05	8.48	-39.17
O=C([O-])C1=CC=C(N2CCCN(C(=O)C3=C(C4CCC4)OC=N3)CC2)[NH+]=C1	REAL300004311333	1	49	0.0	-43.03	380.82	7.57	-35.46
O=C([O-])C1=CC=C(N2CCCN(C(=O)[C@@H]3CC[C@H]4C[C@@H]3CO4)CC2)[NH+]=C1	REAL300004311334	1	51	0.0	-45.30	365.60	7.80	-37.50
CC(C)(C)C1=CN=CC(C(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)=C1	REAL300004311335	1	54	0.0	-47.30	410.24	8.97	-38.33
O=C([O-])C1=CC=C(N2CCCN(C(=O)C3CCCC34CCOCC4)CC2)[NH+]=C1	REAL300004311336	1	57	0.0	-44.63	402.20	8.95	-35.68
O=C([O-])C1=CC=C(N2CCCN(C(=O)C3=CC4=NC=CC=C4N=C3)CC2)[NH+]=C1	REAL300004311337	1	47	0.0	-51.46	368.79	6.70	-44.76
CC1=C(C(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)N=CS1	REAL300004311338	1	42	0.0	-42.30	340.10	7.37	-34.93
CC1(C)CC(C)(C(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C1	REAL300004311339	1	52	0.0	-46.14	379.83	8.92	-37.22
CC(C)C1=C(C(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)N(C)N=C1	REAL300004311340	1	52	0.0	-46.62	406.27	8.15	-38.47
O=C([O-])C1=CC=C(N2CCCN(C(=O)C3=CN(CC4CC(=O)C4)N=N3)CC2)[NH+]=C1	REAL300004311341	1	51	0.0	-49.79	409.40	7.42	-42.37
O=C([O-])C1=CC=C(N2CCCN(C(=O)C3=CSC4=NC=CN34)CC2)[NH+]=C1	REAL300004311342	1	43	0.0	-50.37	362.86	8.07	-42.30
O=C([O-])C1=CC=C(N2CCCN(C(=O)CC3=CC4=CC=CN=C4C=C3)CC2)[NH+]=C1	REAL300004311343	1	51	0.0	-50.69	404.61	10.03	-40.66
CSC(C(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1)C(C)C	REAL300004311344	1	49	0.0	-48.10	374.64	9.00	-39.10
O=C([O-])C1=CC=C(N2CCCN(C(=O)C3=CN=C(C4CCC4)NC3=O)CC2)[NH+]=C1	REAL300004311345	1	52	0.0	-51.16	411.60	7.52	-43.64
CN1N=C(C2CCC2)C=C1C(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004311346	1	53	0.0	-47.33	404.32	8.61	-38.72
CC1=CC(C(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)=CC(C)=N1	REAL300004311347	1	48	0.0	-49.16	371.80	7.62	-41.54
CC1CCCN2C(CC(=O)N3CCCN(C4=CC=C(C(=O)[O-])C=[NH+]4)CC3)=CN=C12	REAL300004311348	1	56	0.0	-52.00	427.36	10.22	-41.78
CC1=NC2=C(C(=O)N3CCCN(C4=CC=C(C(=O)[O-])C=[NH+]4)CC3)C=CN2C(C)=C1	REAL300004311349	1	52	0.0	-54.98	407.94	10.52	-44.46
CC(C(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1)C1=CC=C(F)C=C1	REAL300004311350	1	49	0.0	-48.08	383.86	9.74	-38.34
O=C([O-])C1=CC=C(N2CCCN(C(=O)C3CCCC4=NC=NN43)CC2)[NH+]=C1	REAL300004311351	1	49	0.0	-42.72	375.76	9.17	-33.55
O=C([O-])C1=CC=C(N2CCCN(C(=O)CC3(O)CCCOC3)CC2)[NH+]=C1	REAL300004311352	1	51	0.0	-49.78	384.42	5.46	-44.32
CC(C)(OCC(F)(F)F)C(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004311353	1	49	0.0	-54.00	382.25	7.90	-46.10
O=C([O-])C1=CC=C(N2CCCN(C(=O)[C@@H]3CCC[C@H]3C(F)(F)F)CC2)[NH+]=C1	REAL300004311354	1	49	0.0	-45.15	385.29	9.11	-36.04
CC1CC(C)(C(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C1	REAL300004311355	1	49	0.0	-45.46	360.46	8.28	-37.18
CCOC1=CC=C(CC(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)N=C1	REAL300004311356	1	52	0.0	-48.58	408.36	8.24	-40.34
CC1=C(C(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C2=CC=CC=C2N=C1	REAL300004311357	1	51	0.0	-47.08	404.36	9.20	-37.88
COCC1(C(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)CCCO1	REAL300004311358	1	51	0.0	-39.92	382.05	6.10	-33.82
CC1=C(C(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C2=NC=CC=C2C=C1	REAL300004311359	1	51	0.0	-46.96	403.71	9.60	-37.36
CC1(C)C2CCC1(C(=O)N1CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC1)CC2	REAL300004311360	1	56	0.0	-45.07	391.08	9.70	-35.37
O=C([O-])C1=CC=C(N2CCCN(C(=O)C(O)C3=CC=C(C4CC4)C=C3)CC2)[NH+]=C1	REAL300004311361	1	54	0.0	-47.10	416.59	9.13	-37.97
CCC1=CNC=C1C(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004311362	1	47	0.0	-48.67	366.83	7.80	-40.87
C#CC1(C(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)CCCC1	REAL300004311363	1	48	0.0	-44.80	365.14	8.93	-35.87
CN1C=CC(C(C)(C)C(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)=N1	REAL300004311364	1	52	0.0	-50.72	387.57	8.43	-42.29
CC1=CN(C(C)C(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)N=C1	REAL300004311365	1	49	0.0	-46.77	381.22	7.94	-38.83
CCN1C=C(C(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)N=N1	REAL300004311366	1	45	0.0	-44.65	356.05	6.51	-38.14
CCC1=NN(C)C(CC)=C1C(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004311367	1	55	0.0	-47.59	432.16	8.73	-38.86
O=C([O-])C1=CC=C(N2CCCN(C(=O)C3(N4C=CN=N4)CC3)CC2)[NH+]=C1	REAL300004311368	1	46	0.0	-43.60	364.56	6.63	-36.97
O=C([O-])C1=CC=C(N2CCCN(C(=O)C34CCC(CC3)CC4)CC2)[NH+]=C1	REAL300004311369	1	53	0.0	-45.86	377.43	9.16	-36.70
O=C([O-])C1=CC=C(N2CCCN(C(=O)C3=CC4=NC=NN4C=C3)CC2)[NH+]=C1	REAL300004311370	1	45	0.0	-50.85	366.40	9.10	-41.75
O=C([O-])C1=CC=C(N2CCCN(C(=O)C3=CC=NS3)CC2)[NH+]=C1	REAL300004311371	1	39	0.0	-47.96	318.91	5.94	-42.02
CN1N=CC2=C(C(=O)N3CCCN(C4=CC=C(C(=O)[O-])C=[NH+]4)CC3)N=CN=C21	REAL300004311372	1	47	0.0	-47.47	372.18	8.76	-38.71
O=C([O-])C1=CC=C(N2CCCN(C(=O)C3=CC4=C(SC=C4)S3)CC2)[NH+]=C1	REAL300004311373	1	43	0.0	-47.65	359.92	8.61	-39.04
CC1=CC=C(Cl)C(C(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)=C1	REAL300004311374	1	46	0.0	-48.66	367.05	9.42	-39.24
CCC(CCOC)C(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004311375	1	52	0.0	-48.84	386.76	7.03	-41.81
CN1N=CC=C1CC(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004311376	1	46	0.0	-51.73	363.75	7.20	-44.53
CCC(CC(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1)CC1=CC=CC=C1	REAL300004311377	1	58	0.0	-44.21	437.50	12.30	-31.91
CCC1=C(C(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)N=CS1	REAL300004311378	1	45	0.0	-42.73	358.84	8.38	-34.35
CC1=C(C(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C2=CC=CC=C2N1C	REAL300004311379	1	53	0.0	-46.54	418.98	10.78	-35.76
O=C([O-])C1=CC=C(N2CCCN(C(=O)C3=CN=C4SC=CN34)CC2)[NH+]=C1	REAL300004311380	1	43	0.0	-49.62	355.57	7.80	-41.82
CC1=NC=C(CCC(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)S1	REAL300004311381	1	48	0.0	-47.01	392.26	8.26	-38.75
CC1(C(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)CC2=CC=CC=C2C1	REAL300004311382	1	53	0.0	-47.93	396.58	10.62	-37.31
CC1=CC=CC2=C(C(=O)N3CCCN(C4=CC=C(C(=O)[O-])C=[NH+]4)CC3)N=CC=C12	REAL300004311383	1	51	0.0	-46.07	401.53	9.50	-36.57
CCCN1C=CC(C(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)=N1	REAL300004311384	1	49	0.0	-45.47	383.18	8.60	-36.87
CCC(C)N1N=CC=C1C(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004311385	1	52	0.0	-47.12	395.89	8.41	-38.71
O=C([O-])C1=CC=C(N2CCCN(C(=O)C3=CN=CC4=CC=C(F)C=C43)CC2)[NH+]=C1	REAL300004311386	1	48	0.0	-50.55	376.43	8.74	-41.81
C[C@H](CC(F)(F)F)C(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004311387	1	45	0.0	-45.53	355.64	7.96	-37.57
CCN1C=CC=C1C(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004311388	1	47	0.0	-44.53	364.58	8.69	-35.84
CC1=C(O)C=CC(C(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)=C1C	REAL300004311389	1	50	0.0	-46.65	384.61	6.91	-39.74
CCC(=O)N1CSC[C@H]1C(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004311390	1	51	0.0	-53.69	400.96	8.23	-45.46
O=C([O-])C1=CC=C(N2CCCN(C(=O)[C@@H]3C[C@@H]4[C@H](C3)C4(F)F)CC2)[NH+]=C1	REAL300004311391	1	47	0.0	-44.60	368.21	9.32	-35.28
O=C([O-])C1=CC=C(N2CCCN(C(=O)C3=CC4=C(CCCC4)O3)CC2)[NH+]=C1	REAL300004311392	1	50	0.0	-44.79	384.07	9.46	-35.33
O=C([O-])C1=CC=C(N2CCCN(C(=O)C3=CC=C(C4=CNN=C4)C=C3)CC2)[NH+]=C1	REAL300004311393	1	50	0.0	-49.31	390.97	8.45	-40.86
CC1=CC(F)=CC=C1C(O)C(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004311394	1	50	0.0	-48.29	384.43	7.30	-40.99
N#CC1(C(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)CC12CCOCC2	REAL300004311395	1	52	0.0	-45.59	401.98	7.58	-38.01
O=C([O-])C1=CC=C(N2CCCN(C(=O)[C@@H]3CCO[C@H]3C3=CC=CN=C3)CC2)[NH+]=C1	REAL300004311396	1	53	0.0	-49.09	410.01	7.57	-41.52
N#CC1(C(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)CC12CCC2	REAL300004311397	1	48	0.0	-44.55	376.07	9.01	-35.54
O=C([O-])C1=CC=C(N2CCCN(C(=O)C(F)(F)C3=CC=CN=C3)CC2)[NH+]=C1	REAL300004311398	1	45	0.0	-45.24	367.69	7.56	-37.68
O=C([O-])C1=CC=C(N2CCCN(C(=O)C3CC3F)CC2)[NH+]=C1	REAL300004311399	1	40	0.0	-45.29	322.69	7.22	-38.07
O=C([O-])C1=CC=C(N2CCCN(C(=O)C3CC4(C3)CCOC4)CC2)[NH+]=C1	REAL300004311400	1	51	0.0	-46.64	386.13	7.41	-39.23
COCC1(CC(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)CCOCC1	REAL300004311401	1	57	0.0	-45.09	415.41	6.85	-38.24
CCC(O)(C(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1)C1=CC=CC=C1	REAL300004311402	1	53	0.0	-46.09	397.45	7.71	-38.38
O=C([O-])C1=CC=C(N2CCCN(C(=O)C3=CC=C4CCCC4=N3)CC2)[NH+]=C1	REAL300004311403	1	49	0.0	-43.39	376.82	9.82	-33.57
O=C([O-])C1=CC=C(N2CCCN(C(=O)C3=COC4=C3CCCC4)CC2)[NH+]=C1	REAL300004311404	1	50	0.0	-47.33	385.59	9.31	-38.02
CCC1(CC)CC(C(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C1	REAL300004311405	1	55	0.0	-42.85	403.05	10.15	-32.70
O=C([O-])C1=CC=C(N2CCCN(C(=O)CN3N=CN=N3)CC2)[NH+]=C1	REAL300004311406	1	41	0.0	-52.79	333.80	5.81	-46.98
CC1=NC2=NC=NN2C(C(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)=C1	REAL300004311407	1	47	0.0	-48.08	367.58	10.91	-37.17
CC1(C)[C@@H]2C[C@@H](C(=O)N3CCCN(C4=CC=C(C(=O)[O-])C=[NH+]4)CC3)C[C@@H]21	REAL300004311408	1	53	0.0	-41.22	392.45	10.20	-31.02
O=C([O-])C1=CC=C(N2CCCN(C(=O)[C@@H]3C[C@H]3C3=CC=CC=N3)CC2)[NH+]=C1	REAL300004311409	1	49	0.0	-50.23	387.15	8.99	-41.24
CC1=CC(C2CCC2)=NC=C1C(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004311410	1	55	0.0	-44.43	419.70	9.68	-34.75
CC(=O)N1CSC[C@H]1C(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004311411	1	48	0.0	-48.67	375.43	8.35	-40.32
CC(C)=CCCC(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004311412	1	49	0.0	-45.48	377.70	9.29	-36.19
COC1=CC=NC=C1C(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004311413	1	46	0.0	-49.48	355.54	6.65	-42.83
O=C([O-])C1=CC=C(N2CCCN(C(=O)C3=NN4CCNC(=O)C4=C3)CC2)[NH+]=C1	REAL300004311414	1	48	0.0	-54.29	381.01	4.45	-49.84
CC1=CC2=NC=CN=C2C=C1C(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004311415	1	50	0.0	-47.76	393.34	7.55	-40.21
CC1=C(C)OC(CCC(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)=N1	REAL300004311416	1	51	0.0	-45.34	402.01	6.55	-38.79
O=C([O-])C1=CC=C(N2CCCN(C(=O)C3=C4CCCC4=NNC3=O)CC2)[NH+]=C1	REAL300004311417	1	49	0.0	-53.59	388.69	6.03	-47.56
O=C([O-])C1=CC=C(N2CCCN(C(=O)C[C@@H]3CCC[C@H](C4CC4)O3)CC2)[NH+]=C1	REAL300004311418	1	57	0.0	-46.62	428.93	10.87	-35.75
O=C([O-])C1=CC=C(N2CCCN(C(=O)C3=CC=C(CC4CCC4)C=C3)CC2)[NH+]=C1	REAL300004311419	1	56	0.0	-43.53	424.98	12.00	-31.53
CC1(C)CC(C(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)CC(C)(C)O1	REAL300004311420	1	59	0.0	-47.68	429.94	9.15	-38.53
O=C([O-])C1=CC=C(N2CCCN(C(=O)C34OC5C6COCC5C3C64)CC2)[NH+]=C1	REAL300004311421	1	51	0.0	-45.16	379.29	7.33	-37.83
O=C([O-])C1=CC=C(N2CCCN(C(=O)CCCCC3=CC=CC(O)=C3)CC2)[NH+]=C1	REAL300004311422	1	56	0.0	-45.80	438.91	9.18	-36.62
CC1=NC=C(CC(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)S1	REAL300004311423	1	45	0.0	-50.49	370.85	7.48	-43.01
CCC1=NC=C(Cl)C(C(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)=N1	REAL300004311424	1	47	0.0	-44.51	381.28	8.95	-35.56
CC1=CC2=C(C=C(C(=O)N3CCCN(C4=CC=C(C(=O)[O-])C=[NH+]4)CC3)N2)S1	REAL300004311425	1	47	0.0	-48.44	381.63	8.86	-39.58
CC12CC(C(=O)N3CCCN(C4=CC=C(C(=O)[O-])C=[NH+]4)CC3)(C1)C(C)(C)O2	REAL300004311426	1	54	0.0	-43.99	393.32	7.90	-36.09
CC(C)(C(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1)N1C=NN=N1	REAL300004311427	1	47	0.0	-59.83	354.43	6.94	-52.89
CC(C)(C(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1)C1=CN=CN=C1	REAL300004311428	1	50	0.0	-43.15	361.20	9.91	-33.24
O=C([O-])C1=CC=C(N2CCCN(C(=O)C3(C4CCCO4)CCCC3)CC2)[NH+]=C1	REAL300004311429	1	57	0.0	-47.57	396.48	9.11	-38.46
COCC1(C(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)CC=CC1	REAL300004311430	1	51	0.0	-46.10	379.83	7.52	-38.58
CCCC(CC)CC(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004311431	1	54	0.0	-44.42	401.38	9.78	-34.64
O=C([O-])C1=CC=C(N2CCCN(C(=O)C3=COC4=C3CSC4)CC2)[NH+]=C1	REAL300004311432	1	45	0.0	-50.29	361.93	7.92	-42.37
CC1=CC=C2OC=C(C(=O)N3CCCN(C4=CC=C(C(=O)[O-])C=[NH+]4)CC3)C2=C1	REAL300004311433	1	49	0.0	-51.74	380.96	9.42	-42.32
O=C([O-])C1=CC=C(N2CCCN(C(=O)C3=CC=C4SCCCC4=C3)CC2)[NH+]=C1	REAL300004311434	1	51	0.0	-46.99	390.36	10.91	-36.08
O=C([O-])C1=CC=C(N2CCCN(C(=O)CC3=CC4=CC=CC=C4N=C3)CC2)[NH+]=C1	REAL300004311435	1	51	0.0	-53.32	405.34	9.87	-43.45
CC1=CC=C2C(C(=O)N3CCCN(C4=CC=C(C(=O)[O-])C=[NH+]4)CC3)=COC2=C1	REAL300004311436	1	49	0.0	-51.33	380.94	9.43	-41.90
CC(C)(C)C1=NN(CC(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)N=N1	REAL300004311437	1	53	0.0	-55.56	412.59	7.52	-48.04
O=C([O-])C1=CC=C(N2CCCN(C(=O)C3=NN(C4CC4(F)F)C=C3)CC2)[NH+]=C1	REAL300004311438	1	47	0.0	-48.21	384.76	8.58	-39.63
COCC1=C(C(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)OC=C1	REAL300004311439	1	47	0.0	-46.10	371.27	6.74	-39.36
O=C([O-])C1=CC=C(N2CCCN(C(=O)C3=CN(CCCF)N=N3)CC2)[NH+]=C1	REAL300004311440	1	48	0.0	-46.89	384.14	7.40	-39.49
CN1N=CC2=C1SC(C(=O)N1CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC1)=C2	REAL300004311441	1	46	0.0	-50.88	373.61	7.11	-43.77
O=C([O-])C1=CC=C(N2CCCN(C(=O)C3CC4C=CCC(C4)C3)CC2)[NH+]=C1	REAL300004311442	1	54	0.0	-42.85	368.33	10.17	-32.68
COC1=CN=CC(C(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)=C1	REAL300004311443	1	46	0.0	-46.83	363.29	5.94	-40.89
CN1C=CN=C1[C@@H]1OCC[C@H]1C(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004311444	1	54	0.0	-48.06	412.79	8.10	-39.96
CC(C)[N@@H+]1CCCC(C(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=N3)CC2)C1	REAL300004311445	0	57	0.0	-71.61	408.24	9.74	-61.87
CC(C)[N@H+]1CCCC(C(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=N3)CC2)C1	REAL300004311445	1	57	0.0	-74.14	411.97	9.88	-64.26
C[C@@H]1[C@@H](C(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C1(F)F	REAL300004311446	1	43	0.0	-45.78	346.51	8.07	-37.71
COC(C(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1)C1CC(F)(F)C1	REAL300004311447	1	50	0.0	-49.73	394.52	8.65	-41.08
O=C([O-])C1=CC=C(N2CCCN(C(=O)COC3CCCOC3)CC2)[NH+]=C1	REAL300004311448	1	51	0.0	-49.65	386.07	7.55	-42.10
CN1CCC2=CC(CC(=O)N3CCCN(C4=CC=C(C(=O)[O-])C=[NH+]4)CC3)=CC=C21	REAL300004311449	1	55	0.0	-48.64	426.45	9.22	-39.42
CC(C)(C)C1(C)CC(C(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C1	REAL300004311450	1	58	0.0	-44.62	417.85	10.05	-34.57
CC1=CC(CCC(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)=NN1C	REAL300004311451	1	52	0.0	-47.68	407.87	8.47	-39.21
O=C([O-])C1=CC=C(N2CCCN(C(=O)C3C=CCC3)CC2)[NH+]=C1	REAL300004311452	1	44	0.0	-45.50	335.55	8.09	-37.41
O=C([O-])C1=CC=C(N2CCCN(C(=O)C3=CC=CC=C3C(F)F)CC2)[NH+]=C1	REAL300004311453	1	46	0.0	-50.49	359.25	9.07	-41.42
O=C([O-])C1=CC=C(N2CCCN(C(=O)C3=CC(C4=CC=CN=C4)=NO3)CC2)[NH+]=C1	REAL300004311454	1	48	0.0	-46.84	388.60	7.88	-38.96
O=C([O-])C1=CC=C(N2CCCN(C(=O)C(O)C3CCCCCC3)CC2)[NH+]=C1	REAL300004311455	1	56	0.0	-42.82	401.29	8.09	-34.73
CCC1=C(C(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C=NN1CC	REAL300004311456	1	52	0.0	-46.00	400.38	8.16	-37.84
O=C([O-])C1=CC=C(N2CCCN(C(=O)C(O)C3=CC(F)=CC(F)=C3)CC2)[NH+]=C1	REAL300004311457	1	47	0.0	-45.48	378.14	7.42	-38.06
CCC(CC(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1)C1CC1	REAL300004311458	1	52	0.0	-42.32	392.16	10.18	-32.14
O=C([O-])C1=CC=C(N2CCCN(C(=O)C3=CC=C4CCOCC4=C3)CC2)[NH+]=C1	REAL300004311459	1	51	0.0	-48.74	386.21	8.39	-40.35
CC(=CC1CC1)C(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004311460	1	47	0.0	-42.12	365.91	9.25	-32.87
CCOCC1=NC(C(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)=CS1	REAL300004311461	1	49	0.0	-43.28	400.58	7.27	-36.01
CC1=NN=C(CCC(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)N1C	REAL300004311462	1	51	0.0	-53.85	400.96	9.16	-44.69
O=C([O-])C1=CC=C(N2CCCN(C(=O)C3CCC4=NN=NN4C3)CC2)[NH+]=C1	REAL300004311463	1	48	0.0	-51.55	366.40	6.78	-44.77
CC1=C(C)NC(CCC(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)=N1	REAL300004311464	1	52	0.0	-47.33	406.62	8.12	-39.21
O=C([O-])C1=CC=C(N2CCCN(C(=O)CN3N=NN=C3C3CC3)CC2)[NH+]=C1	REAL300004311465	1	48	0.0	-57.86	385.25	7.52	-50.34
CN1N=CC=C1C1=NNC=C1C(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004311466	1	50	0.0	-46.44	398.54	5.65	-40.79
CC1=CC=C(C(=O)C(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C=C1	REAL300004311467	1	48	0.0	-42.62	388.48	9.42	-33.20
O=C([O-])C1=CC=C(N2CCCN(C(=O)C(=O)C3=CC=C(Cl)C=C3)CC2)[NH+]=C1	REAL300004311468	1	45	0.0	-42.12	383.80	9.26	-32.86
O=C([O-])C1=CC=C(N2CCCN(C(=O)C=CC3=CC=NC=N3)CC2)[NH+]=C1	REAL300004311469	1	45	0.0	-43.60	366.72	8.54	-35.06
CC(C)C1=NC(C(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)=CO1	REAL300004311470	1	48	0.0	-43.35	376.74	6.93	-36.42
CCC(C(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1)C1CCOCC1	REAL300004311471	1	56	0.0	-46.49	405.64	8.35	-38.14
C=CCC1(C(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)CC1	REAL300004311472	1	47	0.0	-46.53	363.90	8.76	-37.77
CC1(C(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)CCS(=O)(=O)CC1	REAL300004311473	1	52	0.0	-55.32	385.03	4.81	-50.51
CC(F)(F)C1=CC=CC=C1C(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004311474	1	49	0.0	-48.39	387.61	9.76	-38.63
C=CCC1(C(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)CC=CC1	REAL300004311475	1	51	0.0	-43.58	379.20	9.62	-33.96
O=C([O-])C1=CC=C(N2CCCN(C(=O)C3=CON=C3C3CCC3)CC2)[NH+]=C1	REAL300004311476	1	49	0.0	-49.26	385.08	8.77	-40.49
O=C([O-])C1=CC=C(N2CCCN(C(=O)C(F)CC3CCCC3)CC2)[NH+]=C1	REAL300004311477	1	52	0.0	-46.71	390.99	9.90	-36.81
CC1(C)CC(C(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C1C(F)(F)F	REAL300004311478	1	52	0.0	-42.56	365.76	9.99	-32.57
O=C([O-])C1=CC=C(N2CCCN(C(=O)C34CCCC3CC(=O)CC4)CC2)[NH+]=C1	REAL300004311479	1	55	0.0	-47.14	381.04	8.59	-38.55
O=C([O-])C1=CC=C(N2CCCN(C(=O)C3(C4CCCO4)CC3)CC2)[NH+]=C1	REAL300004311480	1	51	0.0	-51.07	381.74	7.86	-43.21
O=C([O-])C1=CC=C(N2CCCN(C(=O)C3CC4(C3)CCCO4)CC2)[NH+]=C1	REAL300004311481	1	51	0.0	-41.84	385.34	7.95	-33.89
COCC1(C(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C=CCC1	REAL300004311482	1	51	0.0	-41.18	372.69	8.12	-33.06
CC1=NN(C(C)C)C(C)=C1C(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004311483	1	55	0.0	-47.12	429.35	8.83	-38.29
O=C([O-])C1=CC=C(N2CCCN(C(=O)C3=CON=C3C3CCCO3)CC2)[NH+]=C1	REAL300004311484	1	50	0.0	-52.82	394.47	6.79	-46.03
O=C([O-])C1=CC=C(N2CCCN(C(=O)CC3CCCC4(CCC4)O3)CC2)[NH+]=C1	REAL300004311485	1	57	0.0	-46.73	425.64	10.18	-36.55
COC1C[C@@H]2CC(C(=O)N3CCCN(C4=CC=C(C(=O)[O-])C=[NH+]4)CC3)C[C@H]12	REAL300004311486	1	54	0.0	-48.69	395.74	8.68	-40.01
O=C([O-])C1=CC=C(N2CCCN(C(=O)[C@H]3CCC4=CC=CC=C43)CC2)[NH+]=C1	REAL300004311487	1	50	0.0	-45.56	383.34	10.22	-35.34
CC1(C)C2CCC1(CC(=O)N1CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC1)CC2	REAL300004311488	1	59	0.0	-44.96	416.76	10.75	-34.21
O=C([O-])C1=CC=C(N2CCCN(C(=O)CN3C=C(C4CCOC4)C=N3)CC2)[NH+]=C1	REAL300004311489	1	54	0.0	-52.52	420.51	7.73	-44.79
O=C([O-])C1=CC=C(N2CCCN(C(=O)C3=C4C=CN=C4NC=C3)CC2)[NH+]=C1	REAL300004311490	1	46	0.0	-55.75	370.16	8.03	-47.72
O=C([O-])C1=CC=C(N2CCCN(C(=O)C3=C4C=CNC4=NC=C3)CC2)[NH+]=C1	REAL300004311490	1	46	0.0	-51.83	358.43	7.45	-44.38
CC1=CC2=C(C(=O)N3CCCN(C4=CC=C(C(=O)[O-])C=[NH+]4)CC3)C=CC=C2O1	REAL300004311491	1	49	0.0	-51.50	381.27	9.32	-42.18
O=C([O-])C1=CC=C(N2CCCN(C(=O)C3CCC4(CCC4)CC3)CC2)[NH+]=C1	REAL300004311492	1	56	0.0	-43.43	402.00	10.92	-32.51
CCC1=CC2=C(OCC2)C(C(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)=C1	REAL300004311493	1	54	0.0	-51.30	410.72	9.77	-41.53
O=C([O-])C1=CC=C(N2CCCN(C(=O)C3=C4C=CSC4=CC=C3)CC2)[NH+]=C1	REAL300004311494	1	46	0.0	-47.21	374.82	9.83	-37.38
O=C([O-])C1=CC=C(N2CCCN(C(=O)C3=CC(C(F)(F)F)=CS3)CC2)[NH+]=C1	REAL300004311495	1	43	0.0	-50.82	363.90	8.06	-42.76
CC1(C(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)CC(F)C1	REAL300004311496	1	46	0.0	-46.20	347.03	7.94	-38.26
O=C([O-])C1=CC=C(N2CCCN(C(=O)C3=CC=CC(OCC4CC4)=C3)CC2)[NH+]=C1	REAL300004311497	1	54	0.0	-48.55	421.85	10.25	-38.30
CC(F)(F)C1=CC=CC(C(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)=C1	REAL300004311498	1	49	0.0	-50.05	390.81	9.95	-40.10
O=C([O-])C1=CC=C(N2CCCN(C(=O)C3=CC=C4C=CSC4=C3)CC2)[NH+]=C1	REAL300004311499	1	46	0.0	-47.82	377.03	9.67	-38.15
CC1CCC(C)(C(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C1	REAL300004311500	1	52	0.0	-46.22	377.56	9.06	-37.16
CCC1=C(C(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C(C)=CO1	REAL300004311501	1	49	0.0	-45.01	389.98	8.76	-36.25
CC1=NC=C2CC(C(=O)N3CCCN(C4=CC=C(C(=O)[O-])C=[NH+]4)CC3)CCC2=N1	REAL300004311502	1	54	0.0	-48.48	408.18	9.38	-39.10
COC1=CC(C(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)=CC(C)=N1	REAL300004311503	1	49	0.0	-42.92	383.26	5.84	-37.08
O=C([O-])C1=CC=C(N2CCCN(C(=O)C34CCCC3CCC4)CC2)[NH+]=C1	REAL300004311504	1	53	0.0	-46.69	379.12	9.50	-37.19
CC1(C(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)CCCNS1(=O)=O	REAL300004311505	1	51	0.0	-56.76	385.25	3.60	-53.16
CCSC(C)C(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004311506	1	46	0.0	-48.91	363.70	8.30	-40.61
O=C([O-])C1=CC=C(N2CCCN(C(=O)CC3COCCO3)CC2)[NH+]=C1	REAL300004311507	1	48	0.0	-49.98	369.15	6.45	-43.53
COCCC(C)(C)CC(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004311508	1	55	0.0	-44.19	406.77	7.85	-36.34
CC(C)(CC(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1)C(C)(F)F	REAL300004311509	1	51	0.0	-42.34	382.62	8.86	-33.48
CCC1(C)CC(C(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C1	REAL300004311510	1	52	0.0	-44.82	388.34	9.31	-35.51
O=C([O-])C1=CC=C(N2CCCN(C(=O)CCC=CBr)CC2)[NH+]=C1	REAL300004311511	1	43	0.0	-46.15	359.93	8.57	-37.58
CC(CC(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1)C(F)F	REAL300004311512	1	45	0.0	-47.40	353.33	8.11	-39.29
CC1=CC(C(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)=C(C)C=N1	REAL300004311513	1	48	0.0	-46.30	375.53	7.85	-38.45
CC1=CC(F)=CC(C(C)C(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)=C1	REAL300004311514	1	52	0.0	-49.16	405.14	10.40	-38.76
C[C@@H]1C[C@H]1C(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004311515	1	43	0.0	-45.74	335.77	7.93	-37.81
O=C([O-])C1=CC=C(N2CCCN(C(=O)C3CCCC4=CC=NN43)CC2)[NH+]=C1	REAL300004311516	1	50	0.0	-39.10	372.17	8.70	-30.40
O=C([O-])C1=CC=C(N2CCCN(C(=O)C3=CN=C4CCCC4=C3)CC2)[NH+]=C1	REAL300004311517	1	49	0.0	-48.30	380.50	8.41	-39.89
CC1(C)CCOC1CC(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004311518	1	53	0.0	-47.53	395.89	8.32	-39.21
CC1=NC(C2CC2)=NC=C1C(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004311519	1	51	0.0	-46.22	402.61	8.63	-37.59
CCC1=NC=C(C(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C(C)=N1	REAL300004311520	1	50	0.0	-46.36	390.46	7.60	-38.76
O=C([O-])C1=CC=C(N2CCCN(C(=O)CCCC3CCC3)CC2)[NH+]=C1	REAL300004311521	1	52	0.0	-46.08	395.38	10.16	-35.92
O=C([O-])C1=CC=C(N2CCCN(C(=O)C3CC4CC3C3C4C3(F)F)CC2)[NH+]=C1	REAL300004311522	1	51	0.0	-47.62	382.95	9.89	-37.73
CC1=NC=NC(C)=C1C(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004311523	1	47	0.0	-43.40	364.28	7.52	-35.88
CC12CC(C(=O)N3CCCN(C4=CC=C(C(=O)[O-])C=[NH+]4)CC3)(C1)C1(CCC1)O2	REAL300004311524	1	55	0.0	-48.94	402.33	8.47	-40.47
O=C([O-])C1=CC=C(N2CCCN(C(=O)[C@@H]3CC[C@H]4[C@@H](C3)C4(F)F)CC2)[NH+]=C1	REAL300004311525	1	50	0.0	-48.15	376.09	10.02	-38.13
CC1=CC(C(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)=NC(C)=N1	REAL300004311526	1	47	0.0	-43.69	372.21	8.04	-35.65
O=C([O-])C1=CC=C(N2CCCN(C(=O)C3=NNC4=CC=C(F)C=C43)CC2)[NH+]=C1	REAL300004311527	1	46	0.0	-48.05	371.27	7.89	-40.16
CC1=COC(C(C)C)=C1C(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004311528	1	52	0.0	-44.53	406.51	9.45	-35.08
O=C([O-])C1=CC=C(N2CCCN(C(=O)C3=CN=NN3C3CC3)CC2)[NH+]=C1	REAL300004311529	1	46	0.0	-48.94	364.23	6.25	-42.69
CCC1=NN(C)C(C(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)=C1Cl	REAL300004311530	1	49	0.0	-46.38	407.17	8.07	-38.31
O=C([O-])C1=CC=C(N2CCCN(C(=O)CSC3=CC=CC(F)=C3)CC2)[NH+]=C1	REAL300004311531	1	47	0.0	-52.21	389.09	10.08	-42.13
CC1=NC(C2CC2)=NC(C)=C1C(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004311532	1	54	0.0	-43.42	424.69	9.54	-33.88
CCC1=NC(C)=C(C(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C(C)=N1	REAL300004311533	1	53	0.0	-42.94	406.96	8.14	-34.80
CC1=C(C(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C=NS1	REAL300004311534	1	42	0.0	-45.58	343.23	6.84	-38.74
O=C([O-])C1=CC=C(N2CCCN(C(=O)C3=CC(C4CC4)=NNC3=O)CC2)[NH+]=C1	REAL300004311535	1	49	0.0	-52.11	397.38	6.32	-45.79
O=C([O-])C1=CC=C(N2CCCN(C(=O)C3(C4CCCCO4)CC3)CC2)[NH+]=C1	REAL300004311536	1	54	0.0	-41.27	404.60	8.94	-32.33
CC1(C)OCC2=C1NN=C2C(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004311537	1	51	0.0	-46.10	396.49	6.10	-40.00
CC1(C)OCC2=C(C(=O)N3CCCN(C4=CC=C(C(=O)[O-])C=[NH+]4)CC3)NN=C21	REAL300004311537	1	51	0.0	-47.90	400.44	5.66	-42.24
O=C([O-])C1=CC=C(N2CCCN(C(=O)C=CC3=CN=CC=N3)CC2)[NH+]=C1	REAL300004311538	1	45	0.0	-46.44	366.89	6.53	-39.91
O=C([O-])C1=CC=C(N2CCCN(C(=O)C3=CC(C4CCOCC4)=NN3)CC2)[NH+]=C1	REAL300004311539	1	54	0.0	-48.58	409.78	6.71	-41.87
O=C([O-])C1=CC=C(N2CCCN(C(=O)C3=CN(C4CCCC4)N=C3)CC2)[NH+]=C1	REAL300004311540	1	53	0.0	-46.61	403.95	8.98	-37.63
O=C([O-])C1=CC=C(N2CCCN(C(=O)CCN3C=CC4=CC=CN=C43)CC2)[NH+]=C1	REAL300004311541	1	52	0.0	-45.26	412.61	10.84	-34.42
CCCC1=NC(C(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)=CS1	REAL300004311542	1	48	0.0	-42.56	387.30	8.76	-33.80
CC1=NN(C)C(C(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)=C1Cl	REAL300004311543	1	46	0.0	-46.51	385.68	7.34	-39.17
CC(C)(C)C1=CC=C(C(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)N1	REAL300004311544	1	53	0.0	-47.24	404.96	9.16	-38.08
COC1=CC=C2C=C(C(=O)N3CCCN(C4=CC=C(C(=O)[O-])C=[NH+]4)CC3)NC2=N1	REAL300004311545	1	50	0.0	-47.59	393.86	6.85	-40.74
CC(C)(C)C1=NC(C(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)=CN1	REAL300004311546	1	52	0.0	-42.76	400.93	8.63	-34.13
O=C([O-])C1=CC=C(N2CCCN(C(=O)[C@@H]3CCC4=CC=CC=C43)CC2)[NH+]=C1	REAL300004311547	1	50	0.0	-48.04	380.90	10.85	-37.19
O=C([O-])C1=CC=C(N2CCCN(C(=O)C3=CC=C4CCOC4=C3)CC2)[NH+]=C1	REAL300004311548	1	48	0.0	-49.91	374.70	8.29	-41.62
O=C([O-])C1=CC=C(N2CCCN(C(=O)CC3C[C@@H]4COC[C@H]34)CC2)[NH+]=C1	REAL300004311549	1	51	0.0	-48.36	387.15	7.74	-40.62
COC1=CC=C(C(C)=CC(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C=C1	REAL300004311550	1	54	0.0	-44.79	423.87	10.01	-34.78
O=C([O-])C1=CC=C(N2CCCN(C(=O)CN3N=NC(C4CC4)=N3)CC2)[NH+]=C1	REAL300004311551	1	48	0.0	-56.09	382.27	7.42	-48.67
O=C([O-])C1=CC=C(N2CCCN(C(=O)C3=C4OC=CC4=CC=C3Cl)CC2)[NH+]=C1	REAL300004311552	1	46	0.0	-46.85	387.04	9.45	-37.40
COC1=CC2=C(OCC2)C(C(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)=C1	REAL300004311553	1	52	0.0	-52.40	393.56	7.49	-44.91
CCN1C=NC(C(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)=N1	REAL300004311554	1	45	0.0	-49.99	358.02	8.75	-41.24
C=C(Cl)CCC(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004311555	1	43	0.0	-45.26	355.48	8.39	-36.87
CC(CC1CCC1)C(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004311556	1	52	0.0	-40.72	387.25	9.84	-30.88
CCC1=CC=C(C(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)N1	REAL300004311557	1	47	0.0	-47.86	366.63	8.13	-39.73
CC1=C(C(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)NC2=CC=C(F)C=C12	REAL300004311558	1	50	0.0	-49.00	390.89	9.83	-39.17
C[C@H](C(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1)C1=CC=C2OCOC2=C1	REAL300004311559	1	52	0.0	-51.01	401.45	8.39	-42.62
O=C([O-])C1=CC=C(N2CCCN(C(=O)C3=CC=CC4=CC(F)=CC=C43)CC2)[NH+]=C1	REAL300004311560	1	49	0.0	-46.94	393.21	10.69	-36.25
O=C([O-])C1=CC=C(N2CCCN(C(=O)C3=CN=C4OC=CC4=C3)CC2)[NH+]=C1	REAL300004311561	1	45	0.0	-50.37	354.52	5.48	-44.89
C=CCC(C)(C)CC(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004311562	1	52	0.0	-43.80	388.03	9.39	-34.41
CCC(CC(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1)OC	REAL300004311563	1	49	0.0	-45.75	374.24	7.64	-38.11
O=C([O-])C1=CC=C(N2CCCN(C(=O)C3=CC=NN3C3CC3(F)F)CC2)[NH+]=C1	REAL300004311564	1	47	0.0	-49.35	380.84	8.10	-41.25
CC(C)(C)O[C@H]1C[C@@H](C(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C1	REAL300004311565	1	56	0.0	-48.46	411.54	9.15	-39.31
CCC(CC(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1)C1CCC1	REAL300004311566	1	55	0.0	-45.20	404.24	10.36	-34.84
CC1=NC=CC=C1C=CC(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004311567	1	49	0.0	-46.74	387.04	8.97	-37.77
CC1=CN=CC=C1C=CC(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004311568	1	49	0.0	-46.20	387.21	9.01	-37.19
CC(=CC1=CC=CS1)C(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004311569	1	47	0.0	-41.37	380.28	9.48	-31.89
COC1=CSC(C(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)=C1OC	REAL300004311570	1	48	0.0	-52.30	385.40	6.78	-45.52
O=C([O-])C1=CC=C(N2CCCN(C(=O)C3CC4CCC(C4)C3)CC2)[NH+]=C1	REAL300004311571	1	53	0.0	-40.82	382.48	9.91	-30.91
CC1=CC2=NC=C(C(=O)N3CCCN(C4=CC=C(C(=O)[O-])C=[NH+]4)CC3)C=C2C=C1	REAL300004311572	1	51	0.0	-50.64	401.77	9.36	-41.28
COC1=C(F)C=CC(C(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)=C1F	REAL300004311573	1	47	0.0	-54.45	376.85	7.81	-46.64
O=C([O-])C1=CC=C(N2CCCN(C(=O)C3=CN=CC(C4=COC=C4)=C3)CC2)[NH+]=C1	REAL300004311574	1	49	0.0	-48.70	386.66	8.00	-40.70
CC(C)[C@@H]1C[C@H]1C(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004311575	1	49	0.0	-42.34	376.74	9.57	-32.77
CC1=CC=C(C)C(C(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)=N1	REAL300004311576	1	48	0.0	-46.98	379.01	8.00	-38.98
O=C([O-])C1=CC=C(N2CCCN(C(=O)[C@H]3C[C@H](N4C=CN=N4)C3)CC2)[NH+]=C1	REAL300004311577	1	49	0.0	-56.10	381.68	6.90	-49.20
CCCC1=CC=C(CC(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C=C1	REAL300004311578	1	55	0.0	-44.91	427.88	11.90	-33.01
CC(C(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1)C(C)C1=CC=C(F)C=C1	REAL300004311579	1	55	0.0	-42.57	420.21	11.21	-31.36
C=CC1(CC(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)CCOCC1	REAL300004311580	1	54	0.0	-45.19	392.26	7.95	-37.24
CCCCC1=NC(C(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)=CS1	REAL300004311581	1	51	0.0	-42.61	408.80	9.54	-33.07
CN1C=CC(N2C=NC(C(=O)N3CCCN(C4=CC=C(C(=O)[O-])C=[NH+]4)CC3)=C2)=N1	REAL300004311582	1	50	0.0	-50.47	401.64	10.87	-39.60
O=C([O-])C1=CC=C(N2CCCN(C(=O)C3=C4C=CNC4=CN=C3)CC2)[NH+]=C1	REAL300004311583	1	46	0.0	-49.88	358.04	6.31	-43.57
CC(=CC1=CC=C(F)C=C1)C(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004311584	1	50	0.0	-47.48	399.09	10.34	-37.14
CC1=C(C(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)NC2=C(C)C=CC=C12	REAL300004311585	1	53	0.0	-46.47	416.50	9.77	-36.70
CCCC1=CC=C(C(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)N1	REAL300004311586	1	50	0.0	-47.64	388.12	8.91	-38.73
O=C([O-])C1=CC=C(N2CCCN(C(=O)C34CCOC3CCOC4)CC2)[NH+]=C1	REAL300004311587	1	52	0.0	-48.74	377.00	5.13	-43.61
O=C([O-])C1=CC=C(N2CCCN(C(=O)C(C3CC3)C3CCCO3)CC2)[NH+]=C1	REAL300004311588	1	54	0.0	-47.63	393.30	10.06	-37.57
CCC1=CN2C(=N1)C=CC=C2C(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004311589	1	52	0.0	-49.67	413.44	10.29	-39.38
O=C([O-])C1=CC=C(N2CCCN(C(=O)CC3CCN4C=NC=C4C3)CC2)[NH+]=C1	REAL300004311590	1	53	0.0	-53.65	402.77	10.43	-43.22
O=C([O-])C1=CC=C(N2CCCN(C(=O)CCCCCN3C=NN=N3)CC2)[NH+]=C1	REAL300004311591	1	53	0.0	-59.37	419.58	9.03	-50.34
O=C([O-])C1=CC=C(N2CCCN(C(=O)[C@@H]3CC=CCC3)CC2)[NH+]=C1	REAL300004311592	1	47	0.0	-45.02	356.06	8.65	-36.37
CN1N=C(C(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C2=CC(F)=CC=C21	REAL300004311593	1	49	0.0	-48.91	394.37	9.11	-39.80
O=C([O-])C1=CC=C(N2CCCN(C(=O)C3=CC=C(C4CCOC4)C=C3)CC2)[NH+]=C1	REAL300004311594	1	54	0.0	-45.02	409.55	9.53	-35.49
O=C([O-])C1=CC=C(N2CCCN(C(=O)C3=CN=CC4=C3CCCC4)CC2)[NH+]=C1	REAL300004311595	1	52	0.0	-45.55	386.85	8.75	-36.80
CC1=CC=CN2N=CC(C(=O)N3CCCN(C4=CC=C(C(=O)[O-])C=[NH+]4)CC3)=C12	REAL300004311596	1	49	0.0	-47.49	382.71	8.85	-38.64
CC1=C(C(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)NC2=CC(C)=CC=C21	REAL300004311597	1	53	0.0	-47.31	405.85	10.42	-36.89
CC1=C(C(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)NC2=CC(F)=CC=C12	REAL300004311598	1	50	0.0	-46.81	390.88	9.83	-36.98
O=C([O-])C1=CC=C(N2CCCN(C(=O)C3=CC=CC4=CN=NN43)CC2)[NH+]=C1	REAL300004311599	1	45	0.0	-55.83	365.70	7.02	-48.81
CC1=C2N=C(C(=O)N3CCCN(C4=CC=C(C(=O)[O-])C=[NH+]4)CC3)C=CN2N=C1	REAL300004311600	1	48	0.0	-45.80	377.51	9.21	-36.59
O=C([O-])C1=CC=C(N2CCCN(C(=O)C3=C4SN=CC4=CC=C3)CC2)[NH+]=C1	REAL300004311601	1	45	0.0	-55.62	363.16	8.46	-47.16
O=C([O-])C1=CC=C(N2CCCN(C(=O)C3=C4SC=CC4=C(F)C=C3)CC2)[NH+]=C1	REAL300004311602	1	46	0.0	-47.44	386.00	9.82	-37.62
O=C([O-])C1=CC=C(N2CCCN(C(=O)C3=NNC4=C3C[C@H]3C[C@@H]43)CC2)[NH+]=C1	REAL300004311603	1	48	0.0	-44.07	368.93	8.68	-35.39
O=C([O-])C1=CC=C(N2CCCN(C(=O)C3CCCC4=C3N=CS4)CC2)[NH+]=C1	REAL300004311604	1	49	0.0	-39.63	384.68	8.86	-30.77
O=C([O-])C1=CC=C(N2CCCN(C(=O)C3(N4C=NC=N4)CC3)CC2)[NH+]=C1	REAL300004311605	1	46	0.0	-42.40	367.57	9.76	-32.64
CC1=CC=CN=C1C=CC(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004311606	1	49	0.0	-42.39	389.38	9.25	-33.14
CCC1=CSC=C1C(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004311607	1	46	0.0	-44.91	369.98	8.90	-36.01
CC(C)C1CC(C(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C1	REAL300004311608	1	52	0.0	-45.95	391.16	9.68	-36.27
COC1=CC=C2NN=C(C(=O)N3CCCN(C4=CC=C(C(=O)[O-])C=[NH+]4)CC3)C2=C1	REAL300004311609	1	50	0.0	-49.41	394.24	7.12	-42.29
CC1=CC=C(C(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C([N+](=O)[O-])=C1	REAL300004311610	1	48	0.0	-53.50	387.09	10.57	-42.93
CC1=CC(C(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)=NNC1=O	REAL300004311611	1	45	0.0	-47.16	357.06	5.33	-41.83
O=C([O-])C1=CC=C(N2CCCN(C(=O)C3=C4C=CC=CN4N=N3)CC2)[NH+]=C1	REAL300004311612	1	45	0.0	-46.96	359.85	7.44	-39.52
CC1CCC(CC(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)CC1C	REAL300004311613	1	58	0.0	-45.25	415.00	10.64	-34.61
O=C([O-])C1=CC=C(N2CCCN(C(=O)C3=NC=CC4=NC=CC=C43)CC2)[NH+]=C1	REAL300004311614	1	47	0.0	-47.52	378.67	7.09	-40.43
CC1=CC=NC(C(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)=N1	REAL300004311615	1	44	0.0	-49.05	350.03	7.63	-41.42
O=C([O-])C1=CC=C(N2CCCN(C(=O)C(F)(F)CCN3C=CN=N3)CC2)[NH+]=C1	REAL300004311616	1	48	0.0	-48.11	386.17	7.16	-40.95
O=C([O-])C1=CC=C(N2CCCN(C(=O)C(F)(F)CCN3C=CC=N3)CC2)[NH+]=C1	REAL300004311617	1	49	0.0	-47.43	389.78	8.26	-39.17
O=C([O-])C1=CC=C(N2CCCN(C(=O)C3=CSC4=CN=CN43)CC2)[NH+]=C1	REAL300004311618	1	43	0.0	-48.65	362.80	8.73	-39.92
O=C([O-])C1=CC=C(N2CCCN(C(=O)C3CCCN3C3=CN=CC=N3)CC2)[NH+]=C1	REAL300004311619	1	53	0.0	-49.78	402.84	6.16	-43.62
CC1=CC=C(C=CCC(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C=C1	REAL300004311620	1	53	0.0	-45.76	415.93	11.65	-34.11
O=C([O-])C1=CC=C(N2CCCN(C(=O)C=CC3=CC=CC=C3)CC2)[NH+]=C1	REAL300004311621	1	47	0.0	-46.10	373.27	9.99	-36.11
O=C([O-])C1=CC=C(N2CCCN(C(=O)C3=CN(C4=CC=CN=C4)N=N3)CC2)[NH+]=C1	REAL300004311622	1	48	0.0	-45.74	385.70	7.23	-38.51
O=C([O-])C1=CC=C(N2CCCN(C(=O)CCC3=NNC=C3)CC2)[NH+]=C1	REAL300004311623	1	46	0.0	-44.44	364.71	6.83	-37.61
O=C([O-])C1=CC=C(N2CCCN(C(=O)C3=CN(CC(F)(F)F)C=N3)CC2)[NH+]=C1	REAL300004311624	1	46	0.0	-47.26	380.67	10.17	-37.09
CC12CC(C(=O)N3CCCN(C4=CC=C(C(=O)[O-])C=[NH+]4)CC3)(C1)OC2	REAL300004311625	1	48	0.0	-42.46	362.88	7.50	-34.96
O=C([O-])C1=CC=C(N2CCCN(C(=O)C3(O)CCCCCC3)CC2)[NH+]=C1	REAL300004311626	1	53	0.0	-45.87	369.67	7.18	-38.69
CC(C)(C)C1=NC=C(C(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)O1	REAL300004311627	1	51	0.0	-45.65	398.97	6.18	-39.47
O=C([O-])C1=CC=C(N2CCCN(C(=O)C3=CN=C4C(=O)NC=CC4=C3)CC2)[NH+]=C1	REAL300004311628	1	48	0.0	-54.57	379.38	5.63	-48.94
O=C([O-])C1=CC=C(N2CCCN(C(=O)C3=CC4=CC=CC=C4C3)CC2)[NH+]=C1	REAL300004311629	1	48	0.0	-48.19	365.57	10.53	-37.66
COCC1(C(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)CC=CCC1	REAL300004311630	1	54	0.0	-46.84	392.87	7.91	-38.93
O=C([O-])C1=CC=C(N2CCCN(C(=O)C3(C4=CC=CC=C4)CCOC3)CC2)[NH+]=C1	REAL300004311631	1	54	0.0	-48.58	403.89	8.56	-40.02
O=C([O-])C1=CC=C(N2CCCN(C(=O)C3(C4CC4)CCCO3)CC2)[NH+]=C1	REAL300004311632	1	51	0.0	-51.12	379.59	8.96	-42.16
CCC(C)C1=CC=C(C(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C(=O)N1	REAL300004311633	1	55	0.0	-53.58	427.74	8.22	-45.36
CC1=CC=C(OC(C)C(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C(C)=C1	REAL300004311634	1	56	0.0	-50.58	430.75	11.07	-39.51
CCSCC(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004311635	1	43	0.0	-47.85	350.20	7.76	-40.09
CC(C)CC(C(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1)C1=CC=CC=C1	REAL300004311636	1	58	0.0	-47.21	437.00	11.84	-35.37
O=C([O-])C1=CC=C(N2CCCN(C(=O)C3CCN4N=CN=C4C3)CC2)[NH+]=C1	REAL300004311637	1	49	0.0	-48.63	372.29	9.02	-39.61
C=CCCC(CC(C)C)C(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004311638	1	58	0.0	-45.66	420.66	10.56	-35.10
C=CCC(CC(C)C)C(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004311639	1	55	0.0	-44.59	411.41	10.16	-34.43
CC1CCC(C(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)O1	REAL300004311640	1	47	0.0	-50.47	358.04	7.71	-42.76
CC(C)COC(C(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1)C(C)C	REAL300004311641	1	58	0.0	-48.46	432.91	10.11	-38.35
CC1=CC2=CC=CN=C2C(C(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)=C1	REAL300004311642	1	51	0.0	-53.54	394.57	9.55	-43.99
O=C([O-])C1=CC=C(N2CCCN(C(=O)C3=CN=C4N=CC=CN34)CC2)[NH+]=C1	REAL300004311643	1	45	0.0	-53.07	358.30	9.18	-43.89
CC1OC2(C)CC1(C(=O)N1CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC1)C2	REAL300004311644	1	51	0.0	-44.84	383.86	7.05	-37.79
O=C([O-])C1=CC=C(N2CCCN(C(=O)C34COC(C=CC3)C4)CC2)[NH+]=C1	REAL300004311645	1	49	0.0	-45.18	357.21	7.60	-37.58
O=C([O-])C1=CC=C(N2CCCN(C(=O)C3=C(C4CCC4)ON=C3)CC2)[NH+]=C1	REAL300004311646	1	49	0.0	-45.63	376.86	8.68	-36.95
CC1=C(C(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C2=CC=CN=C2C=C1	REAL300004311647	1	51	0.0	-45.85	404.04	9.16	-36.69
C[C@@H](C(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1)C1=CC=C(F)C=C1	REAL300004311648	1	49	0.0	-47.83	384.56	9.77	-38.06
O=C([O-])C1=CC=C(N2CCCN(C(=O)[C@H]3C[C@@H](C4=CC=CC=C4)C3)CC2)[NH+]=C1	REAL300004311649	1	53	0.0	-46.82	408.86	11.13	-35.69
CCC(CC(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1)CC(F)(F)F	REAL300004311650	1	51	0.0	-48.67	390.89	9.22	-39.45
O=C([O-])C1=CC=C(N2CCCN(C(=O)C34COC(C3)CCC4)CC2)[NH+]=C1	REAL300004311651	1	51	0.0	-46.63	368.71	6.96	-39.67
O=C([O-])C1=CC=C(N2CCCN(C(=O)C34CCC(CO3)C4)CC2)[NH+]=C1	REAL300004311652	1	48	0.0	-43.16	353.06	7.10	-36.06
CC12CCC(C(=O)N3CCCN(C4=CC=C(C(=O)[O-])C=[NH+]4)CC3)(CO1)C2	REAL300004311653	1	51	0.0	-44.59	374.24	7.72	-36.87
O=C([O-])C1=CC=C(N2CCCN(C(=O)C3CC4(CC4F)C3)CC2)[NH+]=C1	REAL300004311654	1	47	0.0	-48.08	362.81	9.61	-38.47
O=C([O-])C1=CC=C(N2CCCN(C(=O)C3=NN4CC(F)CC4=C3)CC2)[NH+]=C1	REAL300004311655	1	47	0.0	-48.77	372.27	7.78	-40.99
CC1=CC2=C(C=C(C(=O)N3CCCN(C4=CC=C(C(=O)[O-])C=[NH+]4)CC3)N2)O1	REAL300004311656	1	47	0.0	-50.68	369.32	7.97	-42.71
CC1=C(C(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C=CC2=CC=CC=C21	REAL300004311658	1	52	0.0	-45.81	399.58	11.25	-34.56
COC1=CC=CC(CCC(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)=N1	REAL300004311659	1	52	0.0	-43.97	411.28	7.23	-36.74
CC1=CC=CC([C@@H](C)C(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)=C1	REAL300004311660	1	52	0.0	-46.52	399.53	10.37	-36.15
COC1=CC(C)=C(C(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C=N1	REAL300004311661	1	49	0.0	-45.79	384.29	5.78	-40.01
O=C([O-])C1=CC=C(N2CCCN(C(=O)C[C@@H]3CC=CCC3)CC2)[NH+]=C1	REAL300004311662	1	50	0.0	-46.19	370.41	10.13	-36.06
CN1C(C(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)=CC2=C1C=CS2	REAL300004311663	1	47	0.0	-45.88	378.77	8.95	-36.93
CC1=C(C(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C=NN1C1CCC1	REAL300004311664	1	53	0.0	-45.50	410.78	8.80	-36.70
CCC1=CNC(C(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)=C1	REAL300004311665	1	47	0.0	-48.80	366.58	8.27	-40.53
O=C([O-])C1=CC=C(N2CCCN(C(=O)C3=C4CCCCC4=CN3)CC2)[NH+]=C1	REAL300004311666	1	51	0.0	-47.81	383.68	9.32	-38.49
COCCOCC=CC(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004311667	1	51	0.0	-49.59	405.77	6.37	-43.22
CN1N=C(C(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C2=C1CCOC2	REAL300004311668	1	51	0.0	-47.96	391.00	7.06	-40.90
CC1=CCC(C(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)CC1	REAL300004311669	1	50	0.0	-43.02	371.31	9.85	-33.17
CC[C@H](CC(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1)C(C)C	REAL300004311670	1	54	0.0	-42.43	391.67	9.70	-32.73
O=C([O-])C1=CC=C(N2CCCN(C(=O)CC34CC(C3)C4)CC2)[NH+]=C1	REAL300004311671	1	47	0.0	-46.14	357.93	9.23	-36.91
CCC(C(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1)N1C=NC=N1	REAL300004311672	1	48	0.0	-43.30	371.32	9.79	-33.51
CC1=NN(CC(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C(C)=C1C	REAL300004311673	1	52	0.0	-50.26	405.05	8.67	-41.59
O=C([O-])C1=CC=C(N2CCCN(C(=O)C=CC3CCCO3)CC2)[NH+]=C1	REAL300004311674	1	48	0.0	-43.57	367.87	8.09	-35.48
CCC=CC=CC(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004311675	1	47	0.0	-44.55	373.17	9.29	-35.26
CC1=C(CC(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)SC=C1	REAL300004311676	1	46	0.0	-44.65	372.87	9.36	-35.29
O=C([O-])C1=CC=C(N2CCCN(C(=O)CC3=CC(C(F)(F)F)=CO3)CC2)[NH+]=C1	REAL300004311677	1	46	0.0	-48.48	385.11	8.89	-39.59
O=C([O-])C1=CC=C(N2CCCN(C(=O)C3=CN4N=CC=C4C=C3)CC2)[NH+]=C1	REAL300004311678	1	46	0.0	-47.04	368.03	8.96	-38.08
O=C([O-])C1=CC=C(N2CCCN(C(=O)C3CCCC4=NN=CN43)CC2)[NH+]=C1	REAL300004311679	1	49	0.0	-59.22	377.50	9.29	-49.93
CC1(C)CCCC(CC(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)O1	REAL300004311680	1	56	0.0	-46.01	414.55	9.45	-36.56
O=C([O-])C1=CC=C(N2CCCN(C(=O)CN3C=CC4=CC(F)=CC=C43)CC2)[NH+]=C1	REAL300004311681	1	50	0.0	-55.04	398.18	11.42	-43.62
O=C([O-])C1=CC=C(N2CCCN(C(=O)CC3CC=CC3)CC2)[NH+]=C1	REAL300004311682	1	47	0.0	-43.53	359.56	9.23	-34.30
COC(C(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1)C1=CC=CN=C1	REAL300004311683	1	49	0.0	-49.28	387.25	7.25	-42.03
CCSC1CCC(C(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)CC1	REAL300004311684	1	56	0.0	-41.29	428.57	11.04	-30.25
CC1=CC(CCC(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)=CC(C)=N1	REAL300004311685	1	54	0.0	-45.53	422.98	9.92	-35.61
CC1=NN(C2CCC2)C=C1C(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004311686	1	53	0.0	-48.99	408.96	8.84	-40.15
CC1=CC(C(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)=CN1	REAL300004311687	1	44	0.0	-45.86	335.49	7.21	-38.65
O=C([O-])C1=CC=C(N2CCCN(C(=O)C3=CC=NC4=C3CCC4)CC2)[NH+]=C1	REAL300004311688	1	49	0.0	-47.54	378.19	8.52	-39.02
CCC1=C(C)SC=C1C(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004311689	1	49	0.0	-42.77	392.31	9.40	-33.37
O=C([O-])C1=CC=C(N2CCCN(C(=O)C3CC(OC(F)(F)F)C3)CC2)[NH+]=C1	REAL300004311690	1	47	0.0	-48.52	381.64	7.27	-41.25
CC1=CC2=CC=C(C(=O)N3CCCN(C4=CC=C(C(=O)[O-])C=[NH+]4)CC3)C=C2C=C1	REAL300004311691	1	52	0.0	-47.35	405.14	11.32	-36.03
O=C([O-])C1=CC=C(N2CCCN(C(=O)CC3=CC=C4COCCC4=C3)CC2)[NH+]=C1	REAL300004311692	1	54	0.0	-48.63	419.40	9.46	-39.17
O=C([O-])C1=CC=C(N2CCCN(C(=O)CC3=CC=C4CCOCC4=C3)CC2)[NH+]=C1	REAL300004311693	1	54	0.0	-47.30	417.20	9.77	-37.53
CS(=O)(=O)C1=COC(C(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)=C1	REAL300004311694	1	46	0.0	-55.25	383.10	4.37	-50.88
O=C([O-])C1=CC=C(N2CCCN(C(=O)CCCCCF)CC2)[NH+]=C1	REAL300004311695	1	48	0.0	-48.45	375.23	9.00	-39.45
CCN1N=NC(C(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)=C1C	REAL300004311696	1	48	0.0	-43.49	375.69	6.80	-36.69
O=C([O-])C1=CC=C(N2CCCN(C(=O)CC3CCCC(F)(F)C3)CC2)[NH+]=C1	REAL300004311697	1	52	0.0	-50.25	395.12	9.90	-40.35
CC1=NN=NN1CC(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004311698	1	44	0.0	-61.09	349.39	6.29	-54.80
O=C([O-])C1=CC=C(N2CCCN(C(=O)CC3CC(C(F)F)C3)CC2)[NH+]=C1	REAL300004311699	1	49	0.0	-48.69	381.65	9.38	-39.31
CN1N=NC=C1CC(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004311700	1	45	0.0	-56.41	357.90	6.00	-50.41
O=C([O-])C1=CC=C(N2CCCN(C(=O)[C@]34C[C@H]3[C@H](F)C4)CC2)[NH+]=C1	REAL300004311701	1	44	0.0	-47.88	344.13	8.94	-38.94
CCC1=CC=C(C(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C=C1Cl	REAL300004311702	1	49	0.0	-44.96	388.76	10.14	-34.82
O=C([O-])C1=CC=C(N2CCCN(C(=O)C3=CC=C(CC4CC4)C=C3)CC2)[NH+]=C1	REAL300004311703	1	53	0.0	-43.38	409.00	11.50	-31.88
O=C([O-])C1=CC=C(N2CCCN(C(=O)C3=CN=C4CCCCC4=C3)CC2)[NH+]=C1	REAL300004311704	1	52	0.0	-45.49	396.67	9.03	-36.46
CCC1=CC=C([N+](=O)[O-])C=C1C(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004311705	1	51	0.0	-45.41	407.86	10.24	-35.17
O=C([O-])C1=CC=C(N2CCCN(C(=O)C3=CC=NN3CC3CC3)CC2)[NH+]=C1	REAL300004311706	1	50	0.0	-46.77	387.04	8.72	-38.05
CC1(C)COCCC1C(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004311707	1	53	0.0	-48.19	380.84	7.70	-40.49
O=C([O-])C1=CC=C(N2CCCN(C(=O)C3=CC=CC4=NN=CN43)CC2)[NH+]=C1	REAL300004311708	1	45	0.0	-54.64	365.16	9.61	-45.03
C=CCOCC(C(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1)C(C)(C)C	REAL300004311709	1	59	0.0	-45.16	427.46	10.68	-34.48
CN1N=CC(C(F)F)=C1C(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004311710	1	46	0.0	-51.25	377.06	7.13	-44.12
CC1=NN(C2CCC2)C(C(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)=C1	REAL300004311711	1	53	0.0	-47.21	404.93	9.00	-38.21
CC1(C)CCCOC1CC(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004311712	1	56	0.0	-46.71	409.43	9.12	-37.59
CC1=NN(CC(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)N=N1	REAL300004311713	1	44	0.0	-53.17	355.83	5.65	-47.52
CC12CCC(C(=O)N3CCCN(C4=CC=C(C(=O)[O-])C=[NH+]4)CC3)(CC1)OC2	REAL300004311714	1	54	0.0	-42.33	387.85	8.74	-33.59
O=C([O-])C1=CC=C(N2CCCN(C(=O)C3=CC=C4C=COC4=C3)CC2)[NH+]=C1	REAL300004311715	1	46	0.0	-47.00	362.10	9.25	-37.75
CC1=C(C)NC(=O)C(C(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)=C1	REAL300004311716	1	49	0.0	-44.50	375.54	6.42	-38.08
CCN1N=C(C(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C=C1C	REAL300004311717	1	49	0.0	-45.85	382.57	8.31	-37.54
CCCN1C=CC=C1C(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004311718	1	50	0.0	-44.89	383.99	9.57	-35.32
CC(C)(C)N1C=C(CC(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C=N1	REAL300004311719	1	55	0.0	-51.18	426.91	9.32	-41.86
CC1=CC=C(C2(C(=O)N3CCCN(C4=CC=C(C(=O)[O-])C=[NH+]4)CC3)CC2)C(F)=C1	REAL300004311720	1	53	0.0	-48.48	413.71	10.96	-37.52
CCCC1=C(C(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)N=NN1CC	REAL300004311721	1	54	0.0	-42.84	418.65	8.27	-34.57
O=C([O-])C1=CC=C(N2CCCN(C(=O)CC3CC4CC4C3)CC2)[NH+]=C1	REAL300004311722	1	50	0.0	-46.33	370.39	10.23	-36.10
CC1=NNC2=C1CC(C(=O)N1CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC1)CC2	REAL300004311723	1	53	0.0	-50.05	396.30	8.31	-41.74
NS(=O)(=O)C1=COC(C(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)=C1	REAL300004311724	1	45	0.0	-54.40	376.49	1.80	-52.60
O=C([O-])C1=CC=C(N2CCCN(C(=O)C3=CN4N=NC=C4C=C3)CC2)[NH+]=C1	REAL300004311725	1	45	0.0	-51.14	362.73	7.67	-43.47
C[C@@H]1CC2=C(C(=O)N3CCCN(C4=CC=C(C(=O)[O-])C=[NH+]4)CC3)NN=C2[C@H](C)O1	REAL300004311726	1	54	0.0	-46.27	411.26	7.25	-39.02
C[C@@H]1CC2=C(NN=C2C(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)[C@H](C)O1	REAL300004311726	1	54	0.0	-46.27	411.26	7.25	-39.02
O=C([O-])C1=CC=C(N2CCCN(C(=O)CCNC3=CN=CN=C3)CC2)[NH+]=C1	REAL300004311727	1	49	0.0	-49.48	388.39	6.66	-42.82
O=C([O-])C1=CC=C(N2CCCN(C(=O)CC3CC4(CCC4)C3)CC2)[NH+]=C1	REAL300004311728	1	53	0.0	-46.26	395.28	10.86	-35.40
O=C([O-])C1=CC=C(N2CCCN(C(=O)C[C@@H](O)C3=CC=CC=C3)CC2)[NH+]=C1	REAL300004311729	1	50	0.0	-46.08	391.78	8.17	-37.91
O=C([O-])C1=CC=C(N2CCCN(C(=O)C3=NOC(CF)=C3)CC2)[NH+]=C1	REAL300004311730	1	42	0.0	-44.73	342.05	7.43	-37.30
O=C([O-])C1=CC=C(N2CCCN(C(=O)C3CCCC(F)(F)CC3)CC2)[NH+]=C1	REAL300004311731	1	52	0.0	-48.54	387.86	9.41	-39.13
O=C([O-])C1=CC=C(N2CCCN(C(=O)C3CCC4=CC=NN4C3)CC2)[NH+]=C1	REAL300004311732	1	50	0.0	-45.83	377.82	8.32	-37.51
O=C([O-])C1=CC=C(N2CCCN(C(=O)C3=C4C=NSC4=CC=C3)CC2)[NH+]=C1	REAL300004311733	1	45	0.0	-52.61	361.94	8.22	-44.39
CN1C=C(OCC(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C=N1	REAL300004311734	1	47	0.0	-53.26	377.87	7.20	-46.06
O=C([O-])C1=CC=C(N2CCCN(C(=O)C34CCC(C3)OC4)CC2)[NH+]=C1	REAL300004311735	1	48	0.0	-43.07	349.25	6.52	-36.55
CC1=C(C(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C2=CC=CC=C2C=N1	REAL300004311736	1	51	0.0	-45.27	405.11	9.33	-35.94
C=CC1(C(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)CCC1	REAL300004311737	1	47	0.0	-45.03	350.53	8.79	-36.24
CC(C)[C@@H]1CCC[C@H]1C(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004311738	1	55	0.0	-45.84	401.47	9.92	-35.92
C[C@@H]1C[C@]2(C(=O)N3CCCN(C4=CC=C(C(=O)[O-])C=[NH+]4)CC3)C[C@H]12	REAL300004311739	1	47	0.0	-45.57	355.74	9.42	-36.15
O=C([O-])C1=CC=C(N2CCCN(C(=O)C=CC3=CC=NC=C3)CC2)[NH+]=C1	REAL300004311740	1	46	0.0	-47.76	369.66	8.12	-39.64
O=C([O-])C1=CC=C(N2CCCN(C(=O)C3CC4=CC=CN=C4C3)CC2)[NH+]=C1	REAL300004311741	1	49	0.0	-48.20	377.78	8.60	-39.60
CN1C=C(C2=NC(C(=O)N3CCCN(C4=CC=C(C(=O)[O-])C=[NH+]4)CC3)=CO2)C=N1	REAL300004311742	1	49	0.0	-44.81	395.67	6.56	-38.25
CC(C)(C)C1=CC=NC(C(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)=C1	REAL300004311743	1	54	0.0	-43.28	408.75	10.18	-33.10
CC1=CN2C(C(=O)N3CCCN(C4=CC=C(C(=O)[O-])C=[NH+]4)CC3)=CN=C2S1	REAL300004311744	1	46	0.0	-49.61	376.18	8.75	-40.86
CC(C(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1)C1CCOC1	REAL300004311745	1	50	0.0	-47.42	373.56	6.72	-40.70
CO[C@H](C)C(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004311746	1	43	0.0	-49.15	333.30	6.22	-42.93
O=C([O-])C1=CC=C(N2CCCN(C(=O)[C@@H]3CC[C@@H]4C[C@@H]43)CC2)[NH+]=C1	REAL300004311747	1	47	0.0	-45.68	355.54	8.79	-36.89
O=C([O-])C1=CC=C(N2CCCN(C(=O)C3COC4COCC43)CC2)[NH+]=C1	REAL300004311748	1	49	0.0	-50.24	363.38	5.13	-45.11
CC1=CC2=CC(C(=O)N3CCCN(C4=CC=C(C(=O)[O-])C=[NH+]4)CC3)=CN=C2C=C1	REAL300004311749	1	51	0.0	-49.93	401.77	9.36	-40.57
CCC(CCC1=CC=CC=C1)C(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004311750	1	58	0.0	-48.27	434.50	11.77	-36.50
CN1C=C(C2=CC(C(=O)N3CCCN(C4=CC=C(C(=O)[O-])C=[NH+]4)CC3)=NO2)N=N1	REAL300004311751	1	48	0.0	-50.82	393.93	6.67	-44.15
O=C([O-])C1=CC=C(N2CCCN(C(=O)C3CC34CCC(F)(F)CC4)CC2)[NH+]=C1	REAL300004311752	1	53	0.0	-45.04	401.02	10.20	-34.84
CC1=CC=NC(C(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)=C1	REAL300004311753	1	45	0.0	-43.65	353.44	8.53	-35.12
CC1CCOC1CC(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004311754	1	50	0.0	-48.78	380.50	8.06	-40.72
CC(C)(C)C1=CN=CC(C(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)=C1	REAL300004311755	1	54	0.0	-47.30	410.24	8.97	-38.33
COC1CC(CC(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C1(C)C	REAL300004311756	1	56	0.0	-49.00	420.46	8.72	-40.28
CC1=CC(C(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)=NN1C	REAL300004311757	1	46	0.0	-46.37	360.76	7.43	-38.94
O=C([O-])C1=CC=C(N2CCCN(C(=O)C3CCC4(CC4(F)F)C3)CC2)[NH+]=C1	REAL300004311758	1	50	0.0	-45.90	392.03	10.00	-35.90
O=C([O-])C1=CC=C(N2CCCN(C(=O)C3CCCC4C3C4(F)F)CC2)[NH+]=C1	REAL300004311759	1	50	0.0	-41.42	381.70	9.72	-31.70
C=C1CC2(C1)CC(C(=O)N1CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC1)C2	REAL300004311760	1	51	0.0	-45.96	394.37	10.04	-35.92
C[C@H]1C2=CC=CC=C2O[C@H]1CC(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004311761	1	54	0.0	-50.07	414.93	10.11	-39.96
CC(C)(C)[C@@H]1CCCC[C@@H]1C(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004311762	1	61	0.0	-42.92	407.56	11.11	-31.81
CC1=C(C(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C(C(F)F)=NN1C	REAL300004311763	1	49	0.0	-50.09	397.39	7.52	-42.57
O=C([O-])C1=CC=C(N2CCCN(C(=O)C3=CC(C4CCCC4)=NN3)CC2)[NH+]=C1	REAL300004311764	1	53	0.0	-47.16	399.81	8.44	-38.72
COC1=CC=CC=C1OC(C)C(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004311765	1	54	0.0	-49.99	415.35	9.68	-40.31
CC1=C(Cl)C=NN1CC(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004311766	1	46	0.0	-51.22	381.00	8.01	-43.21
O=C([O-])C1=CC=C(N2CCCN(C(=O)C3CCC(C4CCCO4)O3)CC2)[NH+]=C1	REAL300004311767	1	55	0.0	-49.65	415.76	7.83	-41.82
CN1N=NC2=C(C(=O)N3CCCN(C4=CC=C(C(=O)[O-])C=[NH+]4)CC3)C=CC=C21	REAL300004311768	1	48	0.0	-58.60	383.04	7.00	-51.60
O=C([O-])C1=CC=C(N2CCCN(C(=O)C3=CN=C4OCCCC4=C3)CC2)[NH+]=C1	REAL300004311769	1	50	0.0	-51.64	387.90	5.98	-45.66
O=C([O-])C1=CC=C(N2CCCN(C(=O)C3=CC(C4=CC=NC=C4)=NO3)CC2)[NH+]=C1	REAL300004311770	1	48	0.0	-46.97	388.81	7.90	-39.07
O=C([O-])C1=CC=C(N2CCCN(C(=O)CC34CCC(CC3)C4)CC2)[NH+]=C1	REAL300004311771	1	53	0.0	-45.13	387.79	10.08	-35.05
O=C([O-])C1=CC=C(N2CCCN(C(=O)C3CC=CC4=CC=CC=C43)CC2)[NH+]=C1	REAL300004311772	1	51	0.0	-44.17	394.48	11.05	-33.12
CC1=CC=C(C(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)N1	REAL300004311773	1	44	0.0	-48.18	345.14	7.39	-40.79
CCCOCCCC(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004311774	1	52	0.0	-48.72	402.67	8.13	-40.59
O=C([O-])C1=CC=C(N2CCCN(C(=O)C3=CN4C=NN=C4C=N3)CC2)[NH+]=C1	REAL300004311775	1	44	0.0	-48.63	352.10	9.27	-39.36
O=C([O-])C1=CC=C(N2CCCN(C(=O)C3=CC=CC4=NC=CC=C34)CC2)[NH+]=C1	REAL300004311776	1	48	0.0	-48.43	379.33	8.67	-39.76
O=C([O-])C1=CC=C(N2CCCN(C(=O)C3=C4SC=CC4=CN=C3)CC2)[NH+]=C1	REAL300004311777	1	45	0.0	-46.60	374.86	7.93	-38.67
CC(C)C(C)C(C)CC(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004311778	1	57	0.0	-45.06	409.81	10.07	-34.99
COC1CC2(C1)CC(C(=O)N1CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC1)C2	REAL300004311779	1	54	0.0	-47.26	413.33	8.43	-38.83
CC1=CC2=C(OCC2)C(C(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)=C1	REAL300004311780	1	51	0.0	-51.70	389.23	8.99	-42.71
CC1(C)CCC(C(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)CO1	REAL300004311781	1	53	0.0	-42.83	383.63	8.05	-34.78
O=C([O-])C1=CC=C(N2CCCN(C(=O)C3CCCCC34CCC4)CC2)[NH+]=C1	REAL300004311782	1	56	0.0	-45.10	388.29	11.17	-33.93
CC12CC(C(=O)N3CCCN(C4=CC=C(C(=O)[O-])C=[NH+]4)CC3)(CO1)CCC2	REAL300004311783	1	54	0.0	-47.05	388.87	7.71	-39.34
O=C([O-])C1=CC=C(N2CCCN(C(=O)C3=C(C4CC4)C=CO3)CC2)[NH+]=C1	REAL300004311784	1	47	0.0	-45.36	366.66	9.07	-36.29
O=C([O-])C1=CC=C(N2CCCN(C(=O)C3=CC(C4=CC=CC=N4)=NN3)CC2)[NH+]=C1	REAL300004311785	1	49	0.0	-51.84	391.49	7.22	-44.62
CC1(CC(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)CCCO1	REAL300004311786	1	50	0.0	-47.84	375.30	8.25	-39.59
O=C([O-])C1=CC=C(N2CCCN(C(=O)C3CC3(F)F)CC2)[NH+]=C1	REAL300004311787	1	40	0.0	-50.64	325.86	7.46	-43.18
CC1(C)C(C(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C1(F)F	REAL300004311788	1	46	0.0	-44.74	360.27	8.57	-36.17
O=C([O-])C1=CC=C(N2CCCN(C(=O)C3C(F)(F)C34CCC4)CC2)[NH+]=C1	REAL300004311789	1	47	0.0	-45.48	372.60	9.35	-36.13
O=C([O-])C1=CC=C(N2CCCN(C(=O)C3CCC4(CC4(F)F)CC3)CC2)[NH+]=C1	REAL300004311790	1	53	0.0	-42.73	409.07	10.56	-32.17
O=C([O-])C1=CC=C(N2CCCN(C(=O)C3CC4(CC4(F)F)C3)CC2)[NH+]=C1	REAL300004311791	1	47	0.0	-43.04	377.18	9.52	-33.52
O=C([O-])C1=CC=C(N2CCCN(C(=O)C3(C4CCC4)CC3(F)F)CC2)[NH+]=C1	REAL300004311792	1	50	0.0	-42.18	381.91	9.57	-32.61
CC1=NNC(CCC(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)=C1	REAL300004311793	1	49	0.0	-48.42	387.40	7.25	-41.17
C[NH+](C)CCC1=CC=CC(C(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=N3)CC2)=C1	REAL300004311794	0	57	0.0	-75.31	431.99	10.76	-64.55
CC(CN1C=CN=C1)C(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004311795	1	49	0.0	-48.77	377.19	9.27	-39.50
O=C([O-])C1=CC=C(N2CCCN(C(=O)CN3N=NC4=CC=CC=C43)CC2)[NH+]=C1	REAL300004311796	1	48	0.0	-55.48	386.81	7.71	-47.77
CN1C=NC2=C1CCCC2C(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004311797	1	53	0.0	-40.14	393.35	10.69	-29.45
O=C([O-])C1=CC=C(N2CCCN(C(=O)C3=CC=CN4N=NC=C34)CC2)[NH+]=C1	REAL300004311798	1	45	0.0	-54.58	366.91	7.16	-47.42
COCC1=CC=C(C(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)N1	REAL300004311799	1	48	0.0	-49.81	377.68	6.52	-43.29
CC1=C(C(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C=NN1C(C)C(C)C	REAL300004311800	1	58	0.0	-45.61	432.32	9.29	-36.32
O=C([O-])C1=CC=C(N2CCCN(C(=O)CC3CC4(CC4)C3)CC2)[NH+]=C1	REAL300004311801	1	50	0.0	-43.78	383.75	10.14	-33.64
CCCSC1=CC=CC(C(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)=C1	REAL300004311802	1	53	0.0	-50.01	415.33	10.94	-39.07
O=C([O-])C1=CC=C(N2CCCN(C(=O)CC3=CN=CN=C3)CC2)[NH+]=C1	REAL300004311803	1	44	0.0	-52.47	353.79	7.52	-44.95
CC1=NC=NC2=C1CC(C(=O)N1CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC1)CC2	REAL300004311804	1	54	0.0	-47.79	403.97	9.89	-37.90
CCC(C)CC(C)C(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004311805	1	54	0.0	-45.76	396.22	9.53	-36.23
CC1=NN(C)C(CC(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)=C1	REAL300004311806	1	49	0.0	-51.92	386.41	7.78	-44.14
COC1=CC=CC(CC(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)=N1	REAL300004311807	1	49	0.0	-49.00	389.12	6.66	-42.34
O=C([O-])C1=CC=C(N2CCCN(C(=O)CC3=CSC(Cl)=C3)CC2)[NH+]=C1	REAL300004311808	1	43	0.0	-47.69	372.71	8.93	-38.76
CC(CC(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1)CC(F)(F)F	REAL300004311809	1	48	0.0	-49.51	376.77	8.88	-40.63
CC1(C)CC2(CC2C(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C1	REAL300004311810	1	53	0.0	-43.93	399.14	10.15	-33.78
O=C([O-])C1=CC=C(N2CCCN(C(=O)CC3CCC4(CCCC4)CC3)CC2)[NH+]=C1	REAL300004311811	1	62	0.0	-44.45	443.45	11.78	-32.67
O=C([O-])C1=CC=C(N2CCCN(C(=O)C3CCCC34CCC4)CC2)[NH+]=C1	REAL300004311812	1	53	0.0	-45.78	383.79	10.34	-35.44
CC1COC2=C(C(=O)N3CCCN(C4=CC=C(C(=O)[O-])C=[NH+]4)CC3)C=CC=C21	REAL300004311813	1	51	0.0	-51.60	389.62	9.21	-42.39
O=C([O-])C1=CC=C(N2CCCN(C(=O)C3CC(C4CCC4)C3)CC2)[NH+]=C1	REAL300004311814	1	53	0.0	-45.03	400.81	10.31	-34.72
O=C([O-])C1=CC=C(N2CCCN(C(=O)C3=CN=C4CCOCC4=C3)CC2)[NH+]=C1	REAL300004311815	1	50	0.0	-46.66	387.63	6.62	-40.04
O=C([O-])C1=CC=C(N2CCCN(C(=O)CC3COCC4=CC=CC=C43)CC2)[NH+]=C1	REAL300004311816	1	54	0.0	-47.39	411.02	9.27	-38.12
CC1=NN=C2CC(C(=O)N3CCCN(C4=CC=C(C(=O)[O-])C=[NH+]4)CC3)CN12	REAL300004311817	1	49	0.0	-56.86	375.36	9.22	-47.64
O=C([O-])C1=CC=C(N2CCCN(C(=O)CC3CCCCCC3(F)F)CC2)[NH+]=C1	REAL300004311818	1	55	0.0	-43.51	402.00	10.20	-33.31
O=C([O-])C1=CC=C(N2CCCN(C(=O)[C@@H]3CC3(F)F)CC2)[NH+]=C1	REAL300004311819	1	40	0.0	-50.69	325.88	7.46	-43.23
O=C([O-])C1=CC=C(N2CCCN(C(=O)[C@H]3CC3(F)F)CC2)[NH+]=C1	REAL300004311820	1	40	0.0	-46.35	327.34	7.42	-38.93
CC12CC(CC(=O)N3CCCN(C4=CC=C(C(=O)[O-])C=[NH+]4)CC3)(C1)CO2	REAL300004311821	1	51	0.0	-49.82	386.84	7.72	-42.10
CC1CC(C(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)CCS1(=O)=O	REAL300004311822	1	52	0.0	-53.83	405.45	5.80	-48.03
O=C([O-])C1=CC=C(N2CCCN(C(=O)[C@@H]3C[C@@H]4CCCCC[C@H]34)CC2)[NH+]=C1	REAL300004311823	1	56	0.0	-45.72	401.39	10.41	-35.31
C[C@@H]1C[C@@]2(C(=O)N3CCCN(C4=CC=C(C(=O)[O-])C=[NH+]4)CC3)C[C@@H]12	REAL300004311824	1	47	0.0	-46.32	362.20	8.96	-37.36
CCC1=CN2CC(C(=O)N3CCCN(C4=CC=C(C(=O)[O-])C=[NH+]4)CC3)CCC2=N1	REAL300004311825	1	56	0.0	-49.57	420.44	10.52	-39.05
O=C([O-])C1=CC=C(N2CCCN(C(=O)CCC34CCC(CC3)C4)CC2)[NH+]=C1	REAL300004311826	1	56	0.0	-45.81	412.86	10.82	-34.99
O=C([O-])C1=CC=C(N2CCCN(C(=O)C3=CN=CC(N4C=CN=C4)=N3)CC2)[NH+]=C1	REAL300004311827	1	48	0.0	-46.88	377.09	9.50	-37.38
COC1=CN=NC(C(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)=C1	REAL300004311828	1	45	0.0	-44.42	356.18	5.64	-38.78
O=C([O-])C1=CC=C(N2CCCN(C(=O)C(F)C3CCC3)CC2)[NH+]=C1	REAL300004311829	1	46	0.0	-46.10	351.82	8.60	-37.50
O=C([O-])C1=CC=C(N2CCCN(C(=O)C(F)C3CCOC3)CC2)[NH+]=C1	REAL300004311830	1	47	0.0	-46.74	361.27	6.80	-39.94
CCC1(C)CCC(C(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)O1	REAL300004311831	1	53	0.0	-46.88	393.91	9.08	-37.80
O=C([O-])C1=CC=C(N2CCCN(C(=O)C3=CC=C4SN=CC4=C3)CC2)[NH+]=C1	REAL300004311832	1	45	0.0	-49.09	371.89	8.50	-40.59
O=C([O-])C1=CC=C(N2CCCN(C(=O)C3CC4(CCC4)CO3)CC2)[NH+]=C1	REAL300004311833	1	51	0.0	-50.50	384.19	8.69	-41.81
O=C([O-])C1=CC=C(N2CCCN(C(=O)C3=NC4=NC=CN4C=C3)CC2)[NH+]=C1	REAL300004311834	1	45	0.0	-46.15	357.93	10.88	-35.27
O=C([O-])C1=CC=C(N2CCCN(C(=O)CC3CCCCC3(F)F)CC2)[NH+]=C1	REAL300004311835	1	52	0.0	-43.66	393.78	9.83	-33.83
O=C([O-])C1=CC=C(N2CCCN(C(=O)C3CC4(CC(F)C4)C3)CC2)[NH+]=C1	REAL300004311836	1	50	0.0	-45.32	387.48	9.61	-35.71
O=C([O-])C1=CC=C(N2CCCN(C(=O)C34CC(C3)OC4)CC2)[NH+]=C1	REAL300004311837	1	45	0.0	-47.05	341.89	6.01	-41.04
O=C([O-])C1=CC=C(N2CCCN(C(=O)C3CCCC4=NC=CC=C43)CC2)[NH+]=C1	REAL300004311838	1	52	0.0	-46.71	392.49	9.28	-37.43
O=C([O-])C1=CC=C(N2CCCN(C(=O)C3=CC=C(CCF)C=C3)CC2)[NH+]=C1	REAL300004311839	1	49	0.0	-44.70	384.29	10.51	-34.19
O=C([O-])C1=CC=C(N2CCCN(C(=O)C3CC4=CSC=C4C3)CC2)[NH+]=C1	REAL300004311840	1	47	0.0	-46.83	375.12	9.28	-37.55
O=C([O-])C1=CC=C(N2CCCN(C(=O)C3=CC4=CN=NN4C=C3)CC2)[NH+]=C1	REAL300004311841	1	45	0.0	-52.51	367.39	7.12	-45.39
CCC1=CC=CC(CC)=C1CC(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004311842	1	58	0.0	-44.75	431.84	11.93	-32.82
CC1(C)CCCC(C(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)CC1	REAL300004311843	1	58	0.0	-44.98	406.39	10.09	-34.89
CC(C)[C@H]1CC[C@@H](C(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)CC1	REAL300004311844	1	58	0.0	-42.26	406.89	10.88	-31.38
CC1=CN2C=C(C(=O)N3CCCN(C4=CC=C(C(=O)[O-])C=[NH+]4)CC3)C=CC2=N1	REAL300004311845	1	49	0.0	-50.17	394.37	9.67	-40.50
C[C@H]1C(C(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)[C@H]1C	REAL300004311846	1	46	0.0	-43.34	345.68	8.31	-35.03
CC1=NC(C(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)=C2C=CNC2=N1	REAL300004311847	1	48	0.0	-46.60	379.94	8.47	-38.13
CC(C)N1C=C(C2CC2C(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C=N1	REAL300004311848	1	56	0.0	-47.61	428.10	9.51	-38.10
C[C@@H]1OCC[C@@H]1C(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004311849	1	47	0.0	-47.16	348.30	6.98	-40.18
CC1(C)CC(CC(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)CO1	REAL300004311850	1	53	0.0	-48.75	400.22	8.09	-40.66
O=C([O-])C1=CC=C(N2CCCN(C(=O)CC3CC4(CCC4)CO3)CC2)[NH+]=C1	REAL300004311851	1	54	0.0	-48.56	407.62	9.29	-39.27
COC1=CC(C(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)=CC(F)=C1F	REAL300004311852	1	47	0.0	-47.61	370.81	8.15	-39.46
O=C([O-])C1=CC=C(N2CCCN(C(=O)C3=CC=CC(C4=NNC=C4)=C3)CC2)[NH+]=C1	REAL300004311853	1	50	0.0	-53.80	397.95	8.36	-45.44
CC1=C2NN=C(C(=O)N3CCCN(C4=CC=C(C(=O)[O-])C=[NH+]4)CC3)C2=CC=C1	REAL300004311854	1	49	0.0	-46.04	386.22	8.49	-37.55
O=C([O-])C1=CC=C(N2CCCN(C(=O)C3CCC4(CCOCC4)O3)CC2)[NH+]=C1	REAL300004311855	1	55	0.0	-50.10	410.48	7.72	-42.38
O=C([O-])C1=CC=C(N2CCCN(C(=O)C3CCC4(CCC4)O3)CC2)[NH+]=C1	REAL300004311856	1	51	0.0	-45.47	386.58	9.15	-36.32
CC1CCCC(C(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)CC1	REAL300004311857	1	55	0.0	-42.28	391.69	10.25	-32.03
CC(C(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1)C1=CC=CC=C1Cl	REAL300004311858	1	49	0.0	-40.39	391.67	10.46	-29.93
CC(F)(F)[C@@H]1C[C@H]1C(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004311859	1	46	0.0	-45.30	367.86	8.81	-36.49
CC(C(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1)N1C=CC(C2CC2)=N1	REAL300004311860	1	53	0.0	-47.89	410.11	9.34	-38.55
O=C([O-])C1=CC=C(N2CCCN(C(=O)C(C3=CC=C(F)C=C3)C3CC3)CC2)[NH+]=C1	REAL300004311861	1	53	0.0	-47.77	419.04	11.44	-36.33
CC12CC(C(=O)N3CCCN(C4=CC=C(C(=O)[O-])C=[NH+]4)CC3)(C1)CCO2	REAL300004311862	1	51	0.0	-48.00	375.80	7.20	-40.80
CC1=CC(C(F)(F)C(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)=CS1	REAL300004311863	1	46	0.0	-43.17	385.53	9.14	-34.03
CN1C=C(C(F)(F)C(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C=N1	REAL300004311864	1	46	0.0	-48.20	369.65	7.25	-40.95
O=C([O-])C1=CC=C(N2CCCN(C(=O)[C@@H]3C[C@@H]3C(F)F)CC2)[NH+]=C1	REAL300004311865	1	43	0.0	-47.78	339.03	8.06	-39.72
O=C([O-])C1=CC=C(N2CCCN(C(=O)C3CC4CCCCCCC43)CC2)[NH+]=C1	REAL300004311866	1	59	0.0	-45.55	415.75	11.00	-34.55
O=C([O-])C1=CC=C(N2CCCN(C(=O)C3CCCC4(CCC4)C3)CC2)[NH+]=C1	REAL300004311867	1	56	0.0	-43.38	401.83	10.93	-32.45
O=C([O-])C1=CC=C(N2CCCN(C(=O)C3=CC=CC4=C3COC4)CC2)[NH+]=C1	REAL300004311868	1	48	0.0	-49.35	367.34	7.56	-41.79
CC1CC(C(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)CCS1	REAL300004311869	1	50	0.0	-42.77	386.49	9.49	-33.28
O=C([O-])C1=CC=C(N2CCCN(C(=O)C3=NN4CC5(CC5)CC4=C3)CC2)[NH+]=C1	REAL300004311870	1	51	0.0	-45.30	397.72	9.02	-36.28
CC1(C(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C=CCCC1	REAL300004311871	1	50	0.0	-43.24	358.86	9.25	-33.99
O=C([O-])C1=CC=C(N2CCCN(C(=O)C3(C4CCC4)CC3)CC2)[NH+]=C1	REAL300004311872	1	50	0.0	-45.60	362.91	10.17	-35.43
O=C([O-])C1=CC=C(N2CCCN(C(=O)C3(C4=CC=NC=C4)CC3)CC2)[NH+]=C1	REAL300004311873	1	49	0.0	-46.36	384.86	8.47	-37.89
CC(C)(C(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1)N1C=CC(C2CC2)=N1	REAL300004311874	1	56	0.0	-50.34	419.78	9.78	-40.56
CCCCC[C@@H](O)CC(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004311875	1	55	0.0	-46.59	420.14	8.17	-38.42
O=C([O-])C1=CC=C(N2CCCN(C(=O)CC3CCS(=O)(=O)CC3)CC2)[NH+]=C1	REAL300004311876	1	52	0.0	-55.03	402.65	5.80	-49.23
CC1=C(C(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)N2C=CC=CC2=N1	REAL300004311877	1	49	0.0	-49.99	391.05	9.31	-40.68
COC12CCC(C(=O)N3CCCN(C4=CC=C(C(=O)[O-])C=[NH+]4)CC3)(CC1)C2	REAL300004311878	1	54	0.0	-45.70	394.87	7.57	-38.13
O=C([O-])C1=CC=C(N2CCCN(C(=O)C34CC5CC(CC(C5)O3)C4)CC2)[NH+]=C1	REAL300004311879	1	55	0.0	-42.66	384.64	9.73	-32.93
COC1CC(CCC(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C1	REAL300004311880	1	53	0.0	-47.52	408.80	8.19	-39.33
CC(C)CC1=NC=CC(C(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)=N1	REAL300004311881	1	53	0.0	-43.72	403.83	9.17	-34.55
CC1=CC=C(C(C(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C2CC2)C=C1	REAL300004311882	1	56	0.0	-47.25	427.11	11.80	-35.45
CCC1=C(C(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)N2C=CC=CC2=N1	REAL300004311883	1	52	0.0	-49.22	414.90	10.10	-39.12
CC1=CC(F)=CC=C1C1(C(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)CC1	REAL300004311884	1	53	0.0	-45.33	408.42	10.96	-34.37
CC1=CC=C(F)C=C1C1(C(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)CC1	REAL300004311885	1	53	0.0	-43.63	409.02	10.67	-32.96
CCC1=C(C)C(C(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)=NO1	REAL300004311886	1	48	0.0	-42.66	376.24	8.55	-34.11
O=C([O-])C1=CC=C(N2CCCN(C(=O)C3=NNC=C3C3CCC3)CC2)[NH+]=C1	REAL300004311887	1	50	0.0	-45.71	380.90	8.41	-37.30
CC1CC(C)(C(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)CC(C)O1	REAL300004311888	1	56	0.0	-46.53	387.70	8.19	-38.34
O=C([O-])C1=CC=C(N2CCCN(C(=O)[C@]34COC[C@H]3C4(F)F)CC2)[NH+]=C1	REAL300004311889	1	45	0.0	-47.43	358.43	6.40	-41.03
O=C([O-])C1=CC=C(N2CCCN(C(=O)CC3=C4NC=CC=C4N=C3)CC2)[NH+]=C1	REAL300004311890	1	49	0.0	-58.86	389.86	7.86	-51.00
O=C([O-])C1=CC=C(N2CCCN(C(=O)CN3C=NC=N3)CC2)[NH+]=C1	REAL300004311891	1	42	0.0	-57.11	333.51	8.73	-48.38
COCC(C)(O)CC(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004311892	1	50	0.0	-51.24	383.44	4.98	-46.26
CC1=C(C(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)NC2=C1CCCC2	REAL300004311893	1	54	0.0	-47.72	401.49	10.00	-37.72
O=C([O-])C1=CC=C(N2CCCN(C(=O)C3=CC(CC4CCC4)=CN3)CC2)[NH+]=C1	REAL300004311894	1	54	0.0	-48.72	414.76	10.36	-38.36
CC1=C(C)NC(C=CC(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)=N1	REAL300004311895	1	50	0.0	-46.36	397.30	8.03	-38.33
CC1=CNC(C=CC(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)=N1	REAL300004311896	1	47	0.0	-46.26	378.98	7.43	-38.83
CCC1=C(C(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C=CS1	REAL300004311897	1	46	0.0	-44.64	369.62	8.96	-35.68
C[NH+](C)[C@H]1C[C@H](C(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=N3)CC2)C1	REAL300004311898	0	51	0.0	-76.34	387.01	8.70	-67.64
CCCCN1C=C(C(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)N=N1	REAL300004311899	1	51	0.0	-44.18	399.05	8.04	-36.14
CCCC1=CC(C(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)=NN1C	REAL300004311900	1	52	0.0	-45.65	404.08	8.84	-36.81
CCCC1=NN(C)C(C(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)=C1	REAL300004311901	1	52	0.0	-47.55	400.63	8.31	-39.24
C[NH+](C)[C@H]1CC[C@@H](C(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=N3)CC2)CC1	REAL300004311902	0	57	0.0	-64.07	403.19	9.73	-54.34
O=C([O-])C1=CC=C(N2CCCN(C(=O)C3=C4CCCCC4=NNC3=O)CC2)[NH+]=C1	REAL300004311903	1	52	0.0	-41.63	389.33	6.28	-35.35
CC(C)CC1=CC(C(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)=NO1	REAL300004311904	1	51	0.0	-42.80	395.82	9.33	-33.47
CC1=[NH+]C=C2C=CC(C(=O)N3CCCN(C4=CC=C(C(=O)[O-])C=N4)CC3)=CN21	REAL300004311905	0	49	0.0	-74.29	390.64	10.36	-63.93
CC1=CN2CC(C(=O)N3CCCN(C4=CC=C(C(=O)[O-])C=[NH+]4)CC3)CCC2=N1	REAL300004311906	1	53	0.0	-49.86	399.00	9.78	-40.08
O=C([O-])C1=CC=C(N2CCCN(C(=O)C3(CC4=NNN=C4)CCCC3)CC2)[NH+]=C1	REAL300004311907	1	55	0.0	-50.85	409.14	7.35	-43.50
O=C([O-])C1=CC=C(N2CCCN(C(=O)C3=CN=C4COCCC4=C3)CC2)[NH+]=C1	REAL300004311908	1	50	0.0	-49.17	387.92	6.58	-42.59
CCC1=CC([N+](=O)[O-])=CC=C1C(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004311909	1	51	0.0	-49.49	405.61	10.45	-39.04
CC1=C(C2CC2)ON=C1C(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004311910	1	49	0.0	-43.21	383.51	9.60	-33.61
O=C([O-])C1=CC=C(N2CCCN(C(=O)C3=C(F)C=CC4=NNC=C43)CC2)[NH+]=C1	REAL300004311911	1	46	0.0	-49.36	376.97	7.38	-41.98
CCC1=CC=NC(C(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)=C1	REAL300004311912	1	48	0.0	-43.64	374.80	9.28	-34.36
O=C([O-])C1=CC=C(N2CCCN(C(=O)C34CC(C(F)(F)F)(C3)CO4)CC2)[NH+]=C1	REAL300004311913	1	48	0.0	-43.68	382.28	7.87	-35.81
O=C([O-])C1=CC=C(N2CCCN(C(=O)C=CC3=CN=CC(F)=C3)CC2)[NH+]=C1	REAL300004311914	1	46	0.0	-47.25	374.57	8.30	-38.95
O=C([O-])C1=CC=C(N2CCCN(C(=O)C3=CN=CC(N4C=CC=N4)=N3)CC2)[NH+]=C1	REAL300004311915	1	48	0.0	-46.82	383.05	8.04	-38.78
O=C([O-])C1=CC=C(N2CCCN(C(=O)C3=CC(F)=CC4=CN=CC=C43)CC2)[NH+]=C1	REAL300004311916	1	48	0.0	-47.11	384.47	8.98	-38.13
CC(C)(C)C1=CC=CN=C1C(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004311917	1	54	0.0	-44.91	386.14	10.52	-34.39
CC1=C(F)C=CC=C1C1(C(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)CC1	REAL300004311918	1	53	0.0	-45.68	404.67	10.82	-34.86
O=C([O-])C1=CC=C(N2CCCN(C(=O)C3(C4=CC=CS4)CCCC3)CC2)[NH+]=C1	REAL300004311919	1	53	0.0	-39.86	399.72	10.15	-29.71
N#CC1(C(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)CC2CC2C1	REAL300004311920	1	48	0.0	-45.24	364.48	8.42	-36.82
C=C(C)[C@@H]1OCCC[C@H]1C(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004311921	1	54	0.0	-45.72	404.92	8.16	-37.56
CC1=CC(C(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)=CC2=NNN=C21	REAL300004311922	1	48	0.0	-47.07	380.54	6.23	-40.84
O=C([O-])C1=CC=C(N2CCCN(C(=O)C3=NC=C4C=CSC4=C3)CC2)[NH+]=C1	REAL300004311923	1	45	0.0	-45.61	368.19	9.39	-36.22
CC1CC(CC(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C(C)O1	REAL300004311924	1	53	0.0	-46.83	394.99	7.95	-38.88
CCC1=CN2CCC(C(=O)N3CCCN(C4=CC=C(C(=O)[O-])C=[NH+]4)CC3)CC2=N1	REAL300004311925	1	56	0.0	-46.66	420.48	10.55	-36.11
O=C([O-])C1=CC=C(N2CCCN(C(=O)CC3CCCC4CCCCC34)CC2)[NH+]=C1	REAL300004311926	1	62	0.0	-44.40	436.44	11.58	-32.82
O=C([O-])C1=CC=C(N2CCCN(C(=O)C3=COC(Cl)=C3)CC2)[NH+]=C1	REAL300004311927	1	40	0.0	-48.90	332.31	7.05	-41.85
O=C([O-])C1=CC=C(N2CCCN(C(=O)C3=C4C=CC=CC4=NS3)CC2)[NH+]=C1	REAL300004311928	1	45	0.0	-51.95	363.26	8.01	-43.94
CC1=C(C(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)SC(F)=C1	REAL300004311929	1	43	0.0	-46.54	345.83	7.97	-38.57
CC1(C)[C@H](C(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)[C@@H]1C(F)F	REAL300004311930	1	49	0.0	-48.83	366.84	9.50	-39.33
CN1N=NC2=C(C(=O)N3CCCN(C4=CC=C(C(=O)[O-])C=[NH+]4)CC3)C=CC=C21	REAL300004311931	1	48	0.0	-58.60	383.04	7.00	-51.60
O=C([O-])C1=CC=C(N2CCCN(C(=O)C3=CC(C4CC4)=CC=N3)CC2)[NH+]=C1	REAL300004311932	1	49	0.0	-43.82	381.28	9.94	-33.88
COC1=NC=C(C(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C(C)=N1	REAL300004311933	1	48	0.0	-48.27	381.79	3.58	-44.69
CC(CC1=CC=NC=C1)C(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004311934	1	51	0.0	-46.75	394.80	8.67	-38.08
O=C([O-])C1=CC=C(N2CCCN(C(=O)C3C4C5CC3CC54)CC2)[NH+]=C1	REAL300004311935	1	48	0.0	-47.19	358.14	9.27	-37.92
O=C([O-])C1=CC=C(N2CCCN(C(=O)C3CC(N4C=CN=C4)C3)CC2)[NH+]=C1	REAL300004311936	1	50	0.0	-50.27	384.93	9.61	-40.66
O=C([O-])C1=CC=C(N2CCCN(C(=O)C3CCCN4C=NN=C34)CC2)[NH+]=C1	REAL300004311937	1	49	0.0	-43.84	375.06	9.71	-34.13
CC1=CC(C(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)=CN=N1	REAL300004311938	1	44	0.0	-46.97	341.08	6.29	-40.68
CC1=CC=CC(C(O)C(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)=C1	REAL300004311939	1	50	0.0	-44.17	388.21	8.04	-36.13
O=C([O-])C1=CC=C(N2CCCN(C(=O)C3(CC4=CC=C(O)C=C4)CC3)CC2)[NH+]=C1	REAL300004311940	1	54	0.0	-50.33	424.85	8.12	-42.21
CC(C)(CC1=NNN=C1)C(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004311941	1	51	0.0	-42.46	380.14	6.06	-36.40
O=C([O-])C1=CC=C(N2CCCN(C(=O)C3=CC4=C(CCCC4=O)N3)CC2)[NH+]=C1	REAL300004311942	1	50	0.0	-58.71	387.44	8.41	-50.30
O=C([O-])C1=CC=C(N2CCCN(C(=O)C3=COC(CN4C=CC=N4)=C3)CC2)[NH+]=C1	REAL300004311943	1	50	0.0	-53.92	399.54	8.27	-45.65
O=C([O-])C1=CC=C(N2CCCN(C(=O)C(O)CC3=CC=CC=C3)CC2)[NH+]=C1	REAL300004311944	1	50	0.0	-48.97	392.20	8.00	-40.97
O=C([O-])C1=CC=C(N2CCCN(C(=O)C3=C4NCCCN4N=C3)CC2)[NH+]=C1	REAL300004311945	1	49	0.0	-47.45	377.48	6.02	-41.43
CC1=CC(C(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)=CN1C	REAL300004311946	1	47	0.0	-46.75	360.31	8.47	-38.28
O=C([O-])C1=CC=C(N2CCCN(C(=O)C3=CNC(C4=CC=CC=C4)=C3)CC2)[NH+]=C1	REAL300004311947	1	51	0.0	-46.64	391.37	10.16	-36.48
CC1CCCC(O)(C(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)CC1	REAL300004311948	1	56	0.0	-45.24	388.44	7.79	-37.45
O=C([O-])C1=CC=C(N2CCCN(C(=O)CC3=CN=NS3)CC2)[NH+]=C1	REAL300004311949	1	41	0.0	-54.69	337.27	6.57	-48.12
CCOC1=C(C(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C=CS1	REAL300004311950	1	47	0.0	-48.26	382.50	7.95	-40.31
O=C([O-])C1=CC=C(N2CCCN(C(=O)C3=C4NC=CC4=CC(F)=C3)CC2)[NH+]=C1	REAL300004311951	1	47	0.0	-46.10	369.74	8.39	-37.71
CCC1=NNC(CC)=C1CC(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004311952	1	55	0.0	-48.90	424.18	8.59	-40.31
O=C([O-])C1=CC=C(N2CCCN(C(=O)[C@@H]3C[C@H]3C3=CC=C(Cl)C=C3)CC2)[NH+]=C1	REAL300004311953	1	50	0.0	-46.48	410.05	11.23	-35.25
O=C([O-])C1=CC=C(N2CCCN(C(=O)[C@@H]3C[C@H]3C3=CC=CC=C3)CC2)[NH+]=C1	REAL300004311956	1	50	0.0	-46.97	391.77	10.82	-36.15
CCC(=CC1=CC=CC=C1)C(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004311957	1	53	0.0	-45.14	409.75	11.06	-34.08
CC1=NC=C(C(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)O1	REAL300004311958	1	42	0.0	-47.00	335.83	4.39	-42.61
O=C([O-])C1=CC=C(N2CCCN(C(=O)C3CCC4=NN=CN4C3)CC2)[NH+]=C1	REAL300004311959	1	49	0.0	-53.39	371.32	9.84	-43.55
O=C([O-])C1=CC=C(N2CCCN(C(=O)[C@@H]3C[C@H]3C3=CC=CC=C3)CC2)[NH+]=C1	REAL300004311961	1	50	0.0	-46.97	391.77	10.82	-36.15
O=C([O-])C1=CC=C(N2CCCN(C(=O)C3=CC4=CC=C(O)C=C4N3)CC2)[NH+]=C1	REAL300004311963	1	48	0.0	-49.14	378.00	6.24	-42.90
CC1=C(C(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)SN=C1	REAL300004311964	1	42	0.0	-47.20	335.84	6.51	-40.69
O=C([O-])C1=CC=C(N2CCCN(C(=O)[C@H]3C[C@@H]3C3=CC=CC=C3)CC2)[NH+]=C1	REAL300004311965	1	50	0.0	-44.14	392.36	11.06	-33.08
CC1C(C(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C1C1=CC=CC=C1	REAL300004311966	1	53	0.0	-45.10	404.10	10.95	-34.15
CCC1=CC=CC=C1[C@@H]1C[C@H]1C(=O)N1CCCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004311967	1	56	0.0	-46.38	429.23	12.05	-34.33
O=C([O-])C1=CC=C(N2CCCN(C(=O)[C@@H]3C[C@H]3C3=CC=CC=C3F)CC2)[NH+]=C1	REAL300004311969	1	50	0.0	-50.98	397.31	10.85	-40.13
O=C([O-])C1=CC=C(N2CCCN(C(=O)[C@@H]3C[C@H]3C3=CC=CC(O)=C3)CC2)[NH+]=C1	REAL300004311970	1	51	0.0	-49.99	402.81	7.97	-42.02
O=C([O-])C1=CC=C(N2CCCN(C(=O)[C@H]3C[C@H](N4C=NN=C4)C3)CC2)[NH+]=C1	REAL300004311972	1	49	0.0	-54.69	379.77	10.32	-44.37
COC1=CC=CC([C@@H]2C[C@H]2C(=O)N2CCCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)=C1	REAL300004311973	1	54	0.0	-49.69	421.28	10.12	-39.57
CN(C(=O)C1=CC=C(C(=O)[O-])C=C1)C1CC[NH+](CCC2=CC=CC=N2)CC1	REAL300004312028	0	52	0.0	-80.53	399.72	10.77	-69.76
CN(C(=O)C1=CC=CC(OCC(=O)[O-])=C1)C1CC[NH+](CCC2=CC=CC=N2)CC1	REAL300004312029	0	56	0.0	-87.71	429.90	11.01	-76.70
CN(C(=O)C1=CC=CC(C(=O)[O-])=C1)C1CC[NH+](CCC2=CC=CC=N2)CC1	REAL300004312030	0	52	0.0	-91.24	398.81	10.73	-80.51
CN(C(=O)C1=CC=C(C(=O)[O-])S1)C1CC[NH+](CCC2=CC=CC=N2)CC1	REAL300004312031	0	49	0.0	-77.33	392.33	9.83	-67.50
CN(C(=O)C1=CC=CC(C(=O)[O-])=N1)C1CC[NH+](CCC2=CC=CC=N2)CC1	REAL300004312032	0	51	0.0	-67.51	398.41	9.98	-57.53
CN(C(=O)CCC1=CC=C(C(=O)[O-])C=C1)C1CC[NH+](CCC2=CC=CC=N2)CC1	REAL300004312033	0	58	0.0	-82.93	448.86	12.63	-70.30
CN(C(=O)C1=CC=NC(C(=O)[O-])=C1)C1CC[NH+](CCC2=CC=CC=N2)CC1	REAL300004312034	0	51	0.0	-91.20	396.32	9.01	-82.19
CN(C(=O)C=CC1=CC=C(C(=O)[O-])C=C1)C1CC[NH+](CCC2=CC=CC=N2)CC1	REAL300004312035	0	56	0.0	-82.99	436.48	12.33	-70.66
CN(C(=O)C1=CC=C(C(=O)[O-])O1)C1CC[NH+](CCC2=CC=CC=N2)CC1	REAL300004312036	0	49	0.0	-69.79	387.05	9.59	-60.20
CN(C(=O)CCC1=CC=CC=C1C(=O)[O-])C1CC[NH+](CCC2=CC=CC=N2)CC1	REAL300004312037	0	58	0.0	-76.73	440.23	12.37	-64.36
CN(C(=O)CC1=CC=CC(C(=O)[O-])=C1)C1CC[NH+](CCC2=CC=CC=N2)CC1	REAL300004312038	0	55	0.0	-87.63	427.47	11.81	-75.82
CN(C(=O)C1CCCC(C(=O)[O-])C1)C1CC[NH+](CCC2=CC=CC=N2)CC1	REAL300004312039	0	58	0.0	-95.02	417.50	10.90	-84.12
CN(C(=O)C1=CC=C(C(=O)[O-])N=C1)C1CC[NH+](CCC2=CC=CC=N2)CC1	REAL300004312040	0	51	0.0	-81.21	394.67	8.88	-72.33
CN(C(=O)C1=CC=C(C(=O)[O-])C=N1)C1CC[NH+](CCC2=CC=CC=N2)CC1	REAL300004312041	0	51	0.0	-71.26	397.40	10.03	-61.23
CN(C(=O)CC(C)(C)CC(=O)[O-])C1CC[NH+](CCC2=CC=CC=N2)CC1	REAL300004312042	0	57	0.0	-77.77	411.98	10.58	-67.19
CN(C(=O)C1=CC=C(C(=O)[O-])C=C1F)C1CC[NH+](CCC2=CC=CC=N2)CC1	REAL300004312043	0	52	0.0	-80.27	404.80	10.82	-69.45
CN(C(=O)C1=CN=C(C(=O)[O-])C=N1)C1CC[NH+](CCC2=CC=CC=N2)CC1	REAL300004312044	0	50	0.0	-74.10	392.94	8.18	-65.92
CN(C(=O)[C@H]1CC[C@H](C(=O)[O-])CC1)C1CC[NH+](CCC2=CC=CC=N2)CC1	REAL300004312045	0	58	0.0	-78.49	422.69	11.05	-67.44
CN(C(=O)C1CCC(C(=O)[O-])CC1)C1CC[NH+](CCC2=CC=CC=N2)CC1	REAL300004312046	0	58	0.0	-81.81	416.16	10.90	-70.91
CN(C(=O)CC1=CC=C(C(=O)[O-])C=C1)C1CC[NH+](CCC2=CC=CC=N2)CC1	REAL300004312047	0	55	0.0	-89.31	427.48	11.82	-77.49
CN(C(=O)CN1C=C(C(=O)[O-])N=N1)C1CC[NH+](CCC2=CC=CC=N2)CC1	REAL300004312048	0	51	0.0	-91.22	404.60	7.76	-83.46
CC1=NC(C(=O)N(C)C2CC[NH+](CCC3=CC=CC=N3)CC2)=CC=C1C(=O)[O-]	REAL300004312049	0	54	0.0	-71.82	414.01	10.51	-61.31
CN(C(=O)C1=CC=C(C(=O)[O-])C=C1)C1CC[NH+](CCC2=CC=CC=N2)CC1	REAL300004312050	0	52	0.0	-80.53	399.72	10.77	-69.76
CN(C(=O)[C@H]1CC[C@@H](C(=O)[O-])C1)C1CC[NH+](CCC2=CC=CC=N2)CC1	REAL300004312051	0	55	0.0	-83.73	407.78	10.55	-73.18
CN(C(=O)C1=CC=CC(CC(=O)[O-])=C1)C1CC[NH+](CCC2=CC=CC=N2)CC1	REAL300004312052	0	55	0.0	-83.51	421.00	11.50	-72.01
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CN1CCC([NH+]2CCC(NC(=O)CN3C=C(C(=O)[O-])N=N3)CC2)CC1	REAL300004312148	0	51	0.0	-88.23	386.30	3.63	-84.60
CC1=NC(C(=O)NC2CC[NH+](C3CCN(C)CC3)CC2)=CC=C1C(=O)[O-]	REAL300004312149	0	54	0.0	-66.74	402.10	5.99	-60.75
CC1=NC(C(=O)NC2CCN(C3CC[NH+](C)CC3)CC2)=CC=C1C(=O)[O-]	REAL300004312149	1	54	0.0	-67.85	399.34	5.95	-61.90
CN1CCC([NH+]2CCC(NC(=O)C3=CC=C(C(=O)[O-])C=C3)CC2)CC1	REAL300004312150	0	52	0.0	-77.16	384.46	6.98	-70.18
CN1CCC([NH+]2CCC(NC(=O)[C@H]3CC[C@@H](C(=O)[O-])C3)CC2)CC1	REAL300004312151	0	55	0.0	-79.46	395.81	6.78	-72.68
CN1CCC([NH+]2CCC(NC(=O)C3=CC=CC(CC(=O)[O-])=C3)CC2)CC1	REAL300004312152	0	55	0.0	-79.32	406.66	7.74	-71.58
CN1CCC([NH+]2CCC(NC(=O)C3=C(CC(=O)[O-])OC=C3)CC2)CC1	REAL300004312153	0	52	0.0	-77.48	386.93	5.89	-71.59
C[NH+]1CCC(N2CCC(NC(=O)C3=C(CC(=O)[O-])OC=C3)CC2)CC1	REAL300004312153	1	52	0.0	-78.70	388.11	6.09	-72.61
CC1=COC(CC(=O)[O-])=C1C(=O)NC1CC[NH+](C2CCN(C)CC2)CC1	REAL300004312154	0	55	0.0	-61.89	413.77	6.51	-55.38
CC1=COC(CC(=O)[O-])=C1C(=O)NC1CCN(C2CC[NH+](C)CC2)CC1	REAL300004312154	1	55	0.0	-69.60	414.98	6.72	-62.88
CN1CCC([NH+]2CCC(NC(=O)C3=CC(C(=O)[O-])=CC=N3)CC2)CC1	REAL300004312155	0	51	0.0	-72.97	386.02	5.48	-67.49
C[NH+]1CCC(N2CCC(NC(=O)C3=CC(C(=O)[O-])=CC=N3)CC2)CC1	REAL300004312155	1	51	0.0	-73.92	383.28	5.47	-68.45
CN1CCC([NH+]2CCC(NC(=O)C34CC(C(=O)[O-])(C3)C4)CC2)CC1	REAL300004312156	0	53	0.0	-73.94	391.86	6.76	-67.18
CN1CCC([NH+]2CCC(NC(=O)C3(C(=O)[O-])CCC3)CC2)CC1	REAL300004312157	0	52	0.0	-58.09	375.23	6.19	-51.90
CN1CCC([NH+]2CCC(NC(=O)C(C)(C)C(=O)[O-])CC2)CC1	REAL300004312158	0	51	0.0	-76.53	368.19	6.45	-70.08
CN1CCC([NH+]2CCC(NC(=O)CC3CCC(C(=O)[O-])CC3)CC2)CC1	REAL300004312159	0	61	0.0	-79.36	433.25	8.13	-71.23
CN1CCC([NH+]2CCC(NC(=O)C34CCC(C(=O)[O-])(CC3)C4)CC2)CC1	REAL300004312160	0	59	0.0	-82.80	422.40	7.59	-75.21
CN1CCC([NH+]2CCC(NC(=O)C34CCC(C(=O)[O-])(CC3)CC4)CC2)CC1	REAL300004312161	0	62	0.0	-77.63	432.00	8.10	-69.53
CN1CCC([NH+]2CCC(NC(=O)CC(C)(C)CC(=O)[O-])CC2)CC1	REAL300004312162	0	57	0.0	-74.46	393.64	6.40	-68.06
CN1CCC([NH+]2CCC(NC(=O)CCCC(=O)[O-])CC2)CC1	REAL300004312163	0	51	0.0	-77.50	371.29	5.57	-71.93
CC(CC(=O)[O-])CC(=O)NC1CC[NH+](C2CCN(C)CC2)CC1	REAL300004312164	0	54	0.0	-76.32	383.89	6.02	-70.30
CN1CCC([NH+]2CCC(NC(=O)C3=CC=NC4=C(C(=O)[O-])C=NN43)CC2)CC1	REAL300004312165	0	54	0.0	-78.28	406.34	6.28	-72.00
CN1CCC([NH+]2CCC(NC(=O)C3=C(CC(=O)[O-])C4=CC=CC=C4N3)CC2)CC1	REAL300004312166	0	59	0.0	-80.85	440.58	7.91	-72.94
CN1CCC([NH+]2CCC(NC(=O)C3=NOC(C(=O)[O-])=C3)CC2)CC1	REAL300004312167	0	48	0.0	-64.96	369.29	4.76	-60.20
C[NH+]1CCC(N2CCC(NC(=O)C3=NOC(C(=O)[O-])=C3)CC2)CC1	REAL300004312167	1	48	0.0	-65.76	366.54	4.75	-61.01
CN1CCC([NH+]2CCC(NC(=O)C3(C(=O)[O-])CCCC3)CC2)CC1	REAL300004312168	0	55	0.0	-58.88	392.59	6.86	-52.02
CC1=C(C(=O)NC2CC[NH+](C3CCN(C)CC3)CC2)C=C(C(=O)[O-])O1	REAL300004312169	0	52	0.0	-69.30	391.56	6.35	-62.95
CC1=C(C(=O)NC2CCN(C3CC[NH+](C)CC3)CC2)C=C(C(=O)[O-])O1	REAL300004312169	1	52	0.0	-71.83	388.80	6.32	-65.51
CC1=C(C(=O)[O-])OC(C(=O)NC2CC[NH+](C3CCN(C)CC3)CC2)=C1	REAL300004312170	0	52	0.0	-65.92	388.83	5.95	-59.97
CC1=C(C(=O)[O-])OC(C(=O)NC2CCN(C3CC[NH+](C)CC3)CC2)=C1	REAL300004312170	1	52	0.0	-69.17	390.03	6.15	-63.02
CN1CCC([NH+]2CCC(NC(=O)CN3C=C(C(=O)[O-])C=N3)CC2)CC1	REAL300004312171	0	52	0.0	-84.30	391.23	5.12	-79.18
CN1CCC([NH+]2CCC(NC(=O)C3=CC=C(C=CC(=O)[O-])O3)CC2)CC1	REAL300004312172	0	53	0.0	-68.77	407.98	6.79	-61.98
C[NH+]1CCC(N2CCC(NC(=O)C3=CC=C(C=CC(=O)[O-])O3)CC2)CC1	REAL300004312172	1	53	0.0	-71.58	405.23	6.76	-64.82
CN1CCC([NH+]2CCC(NC(=O)C3(C(=O)[O-])CC4(CCC4)C3)CC2)CC1	REAL300004312173	0	59	0.0	-55.34	415.61	7.67	-47.67
CN1CCC([NH+]2CCC(NC(=O)C3=CC=C(OCC(=O)[O-])C=C3)CC2)CC1	REAL300004312174	0	56	0.0	-76.54	415.48	7.27	-69.27
CN1CCC([NH+]2CCC(NC(=O)CCSCC(=O)[O-])CC2)CC1	REAL300004312175	0	52	0.0	-73.39	394.32	6.16	-67.23
CN1CCC([NH+]2CCC(NC(=O)C3=CC=C(C(=O)[O-])C=N3)CC2)CC1	REAL300004312176	0	51	0.0	-67.42	381.88	5.25	-62.17
C[NH+]1CCC(N2CCC(NC(=O)C3=CC=C(C(=O)[O-])C=N3)CC2)CC1	REAL300004312176	1	51	0.0	-68.15	383.08	5.45	-62.70
CN1CCC([NH+]2CCC(NC(=O)COCC(=O)[O-])CC2)CC1	REAL300004312177	0	49	0.0	-79.75	363.42	4.82	-74.93
CN1N=C(C(=O)[O-])C=C1C(=O)NC1CC[NH+](C2CCN(C)CC2)CC1	REAL300004312178	0	52	0.0	-74.80	390.77	4.87	-69.93
C[C@@H]1C[C@H](C(=O)NC2CC[NH+](C3CCN(C)CC3)CC2)O[C@H]1C(=O)[O-]	REAL300004312179	0	56	0.0	-80.18	410.79	6.70	-73.48
CN1CCC([NH+]2CCC(NC(=O)C(C)(C)CCC(=O)[O-])CC2)CC1	REAL300004312180	0	57	0.0	-78.14	406.40	6.76	-71.38
CN1CCC([NH+]2CCC(NC(=O)C3=CC=C(CC(=O)[O-])C=C3)CC2)CC1	REAL300004312181	0	55	0.0	-73.91	406.66	7.75	-66.16
CN1CCC([NH+]2CCC(NC(=O)C3=CC=C(C=CC(=O)[O-])C=C3)CC2)CC1	REAL300004312182	0	56	0.0	-78.23	416.56	8.27	-69.96
CN1CCC([NH+]2CCC(NC(=O)C=CC3=CC(C(=O)[O-])=CO3)CC2)CC1	REAL300004312183	0	53	0.0	-76.70	403.54	6.42	-70.28
CN1CCC([NH+]2CCC(NC(=O)C3=CC=CC=C3CCC(=O)[O-])CC2)CC1	REAL300004312184	0	58	0.0	-78.98	419.47	8.52	-70.46
CN1CCC([NH+]2CCC(NC(=O)COCC3=C(C(=O)[O-])N=CO3)CC2)CC1	REAL300004312185	0	55	0.0	-83.86	421.20	2.94	-80.92
CN1CCC([NH+]2CCC(NC(=O)C=CC3=CC=C(C(=O)[O-])O3)CC2)CC1	REAL300004312186	0	53	0.0	-72.30	409.04	7.00	-65.30
CN1CCC([NH+]2CCC(NC(=O)[C@H]3CC[C@@H](C(=O)[O-])C3)CC2)CC1	REAL300004312187	0	55	0.0	-79.46	395.81	6.78	-72.68
CC1=CC=C(C(=O)NC2CC[NH+](C3CCN(C)CC3)CC2)C=C1C(=O)[O-]	REAL300004312188	0	55	0.0	-85.50	400.47	7.52	-77.98
CN1CCC([NH+]2CCC(NC(=O)C3=CN=CC(C(=O)[O-])=C3)CC2)CC1	REAL300004312189	0	51	0.0	-78.63	379.63	5.18	-73.45
CC1=NC=C(C(=O)[O-])C=C1C(=O)NC1CC[NH+](C2CCN(C)CC2)CC1	REAL300004312190	0	54	0.0	-64.25	395.93	5.84	-58.41
CN1CCC([NH+]2CCC(NC(=O)CN3C=CC(C(=O)[O-])=N3)CC2)CC1	REAL300004312191	0	52	0.0	-94.78	390.55	5.13	-89.65
CN1CCC([NH+]2CCC(NC(=O)CCCN3C=CC(C(=O)[O-])=N3)CC2)CC1	REAL300004312192	0	58	0.0	-91.86	438.12	6.73	-85.13
CN1CCC([NH+]2CCC(NC(=O)[C@H]3CC[C@H]3C(=O)[O-])CC2)CC1	REAL300004312193	0	52	0.0	-57.53	377.01	6.16	-51.37
CN1CCC([NH+]2CCC(NC(=O)[C@H]3CC[C@@H](CCC(=O)[O-])O3)CC2)CC1	REAL300004312194	0	59	0.0	-83.24	428.28	6.90	-76.34
CN1CCC([NH+]2CCC(NC(=O)CC[C@@H]3C[C@H](C(=O)[O-])CO3)CC2)CC1	REAL300004312195	0	59	0.0	-75.99	427.26	5.76	-70.23
CN1CCC([NH+]2CCC(NC(=O)[C@H]3CC[C@H]3C(=O)[O-])CC2)CC1	REAL300004312196	0	52	0.0	-57.53	377.01	6.16	-51.37
CN1CCC([NH+]2CCC(NC(=O)[C@H]3C[C@H]3C(=O)[O-])CC2)CC1	REAL300004312197	0	49	0.0	-61.48	363.20	5.63	-55.85
CC1=C(C(=O)NC2CC[NH+](C3CCN(C)CC3)CC2)OC(C(=O)[O-])=C1	REAL300004312198	0	52	0.0	-65.52	392.66	6.27	-59.25
CC1=C(C(=O)NC2CCN(C3CC[NH+](C)CC3)CC2)OC(C(=O)[O-])=C1	REAL300004312198	1	52	0.0	-69.11	389.91	6.25	-62.86
CN1CCC([NH+]2CCC(NC(=O)[C@@H]3C4C=CC(CC4)[C@@H]3C(=O)[O-])CC2)CC1	REAL300004312199	0	60	0.0	-60.62	420.07	8.33	-52.29
CCC(C(=O)[O-])C(=O)NC1CC[NH+](C2CCN(C)CC2)CC1	REAL300004312200	0	51	0.0	-58.29	363.27	5.65	-52.64
CC(C)C(C(=O)[O-])C(=O)NC1CC[NH+](C2CCN(C)CC2)CC1	REAL300004312201	0	54	0.0	-66.47	379.86	5.74	-60.73
CN1CCC([NH+]2CCC(NC(=O)[C@H]3CCCC[C@H]3C(=O)[O-])CC2)CC1	REAL300004312202	0	58	0.0	-72.76	397.84	7.73	-65.03
CN1CCC([NH+]2CCC(NC(=O)[C@@H]3C[C@H]3C(=O)[O-])CC2)CC1	REAL300004312204	0	49	0.0	-71.79	364.81	5.71	-66.08
CN1CCC([NH+]2CCC(NC(=O)C3(C(=O)[O-])CC3C3=CC=CC=C3)CC2)CC1	REAL300004312205	0	59	0.0	-58.00	424.43	9.02	-48.98
CN1CCC([NH+]2CCC(NC(=O)C3=C(CC(=O)[O-])C4=CC=CC=C4N3)CC2)CC1	REAL300004312206	0	59	0.0	-80.85	440.58	7.91	-72.94
CN1CCC([NH+]2CCC(NC(=O)CN3C=C(C(=O)[O-])C4=CC=CC=C43)CC2)CC1	REAL300004312207	0	59	0.0	-95.61	442.50	9.10	-86.51
CN1CCC([NH+]2CCC(NC(=O)C3CC4(CC4C(=O)[O-])C3)CC2)CC1	REAL300004312208	0	56	0.0	-80.56	402.42	8.12	-72.44
CN1CCC([NH+]2CCC(NC(=O)[C@H]3C[C@@H](C(=O)[O-])C3)CC2)CC1	REAL300004312209	0	52	0.0	-78.13	376.25	5.95	-72.18
CC(C)[C@@]1(C(=O)[O-])C[C@@H]1C(=O)NC1CC[NH+](C2CCN(C)CC2)CC1	REAL300004312210	0	58	0.0	-73.72	417.71	8.01	-65.71
CC1=CC=C(C(=O)[O-])C=C1C(=O)NC1CC[NH+](C2CCN(C)CC2)CC1	REAL300004312211	0	55	0.0	-65.87	400.51	7.65	-58.22
CN1CCC([NH+]2CCC(NC(=O)C3CC(C)(C(=O)[O-])C3)CC2)CC1	REAL300004312212	0	55	0.0	-67.89	393.65	6.38	-61.51
CN1CCC([NH+]2CCC(NC(=O)C3=C(C(=O)[O-])SC=C3)CC2)CC1	REAL300004312213	0	49	0.0	-79.55	375.88	7.14	-72.41
CN1CCC([NH+]2CCC(NC(=O)C3=CC(C(=O)[O-])=NN3)CC2)CC1	REAL300004312214	0	49	0.0	-81.38	368.34	3.40	-77.98
CC1=C(C(=O)[O-])C=NC=C1C(=O)NC1CC[NH+](C2CCN(C)CC2)CC1	REAL300004312215	0	54	0.0	-76.71	390.12	5.75	-70.96
CCCC(C(=O)[O-])C(=O)NC1CC[NH+](C2CCN(C)CC2)CC1	REAL300004312216	0	54	0.0	-61.28	390.77	6.20	-55.08
CC1=CC(C(=O)[O-])=CC=C1C(=O)NC1CC[NH+](C2CCN(C)CC2)CC1	REAL300004312217	0	55	0.0	-76.47	400.49	7.65	-68.82
CN1CCC([NH+]2CCC(NC(=O)C3=CC=C(C(=O)[O-])C=C3Cl)CC2)CC1	REAL300004312218	0	52	0.0	-74.76	400.91	7.71	-67.05
CN1CCC([NH+]2CCC(NC(=O)C3CC4(CC(C(=O)[O-])C4)C3)CC2)CC1	REAL300004312219	0	59	0.0	-78.06	425.43	7.83	-70.23
COC1=CC(C(=O)[O-])=NC(C(=O)NC2CC[NH+](C3CCN(C)CC3)CC2)=C1	REAL300004312220	0	55	0.0	-62.54	412.33	4.56	-57.98
CN1C(C(=O)[O-])=CC=C1C(=O)NC1CC[NH+](C2CCN(C)CC2)CC1	REAL300004312221	0	53	0.0	-77.24	387.17	6.18	-71.06
CN1CCC([NH+]2CCC(NC(=O)C3(C(=O)[O-])CC=CC3)CC2)CC1	REAL300004312222	0	53	0.0	-60.22	384.90	6.73	-53.49
CN1CCC([NH+]2CCC(NC(=O)C3=CC=C(CCC(=O)[O-])C=C3)CC2)CC1	REAL300004312223	0	58	0.0	-75.83	428.06	8.55	-67.28
CC1=NNC(C(=O)NC2CC[NH+](C3CCN(C)CC3)CC2)=C1C(=O)[O-]	REAL300004312224	0	52	0.0	-78.70	380.01	4.79	-73.91
CN1CCC([NH+]2CCC(NC(=O)CC3(CC(=O)[O-])CC3)CC2)CC1	REAL300004312225	0	55	0.0	-67.56	399.98	6.94	-60.62
CN1CCC([NH+]2CCC(NC(=O)C3CC4(C3)C(C(=O)[O-])C4(F)F)CC2)CC1	REAL300004312226	0	56	0.0	-75.46	418.55	7.48	-67.98
CN1CCC([NH+]2CCC(NC(=O)C3=CSC(C(=O)[O-])=N3)CC2)CC1	REAL300004312227	0	48	0.0	-62.04	374.14	4.12	-57.92
C[NH+]1CCC(N2CCC(NC(=O)C3=CSC(C(=O)[O-])=N3)CC2)CC1	REAL300004312227	1	48	0.0	-67.70	375.34	4.32	-63.38
COC(C(=O)[O-])C(=O)NC1CC[NH+](C2CCN(C)CC2)CC1	REAL300004312228	0	49	0.0	-61.00	359.86	4.70	-56.30
CN1CCC([NH+]2CCC(NC(=O)[C@@]3(C)C[C@H]3C(=O)[O-])CC2)CC1	REAL300004312229	0	52	0.0	-57.77	380.38	6.04	-51.73
CC1=C(C(=O)NC2CC[NH+](C3CCN(C)CC3)CC2)C=C(C(=O)[O-])S1	REAL300004312230	0	52	0.0	-66.71	394.90	6.83	-59.88
CC1=C(C(=O)[O-])C=CC(F)=C1C(=O)NC1CC[NH+](C2CCN(C)CC2)CC1	REAL300004312231	0	55	0.0	-68.25	408.40	7.27	-60.98
CC1=C(C(=O)[O-])C=CC(F)=C1C(=O)NC1CCN(C2CC[NH+](C)CC2)CC1	REAL300004312231	1	55	0.0	-69.47	409.60	7.47	-62.00
CN1CCC([NH+]2CCC(NC(=O)CCC3=CC=CN=C3C(=O)[O-])CC2)CC1	REAL300004312232	0	57	0.0	-76.18	418.11	6.43	-69.75
CN1CCC([NH+]2CCC(NC(=O)C34CC(C(=O)[O-])(C3)CO4)CC2)CC1	REAL300004312233	0	54	0.0	-70.60	394.78	4.54	-66.06
CN1CCC([NH+]2CCC(NC(=O)/C=C/C3=CC=C(C(=O)[O-])C=C3)CC2)CC1	REAL300004312234	0	56	0.0	-80.27	419.00	8.16	-72.11
CC1CC1(C(=O)[O-])C(=O)NC1CC[NH+](C2CCN(C)CC2)CC1	REAL300004312235	0	52	0.0	-53.61	374.89	6.32	-47.29
CN1CCC([NH+]2CCC(NC(=O)C3(C(=O)[O-])CC4(CCC4)C3)CC2)CC1	REAL300004312236	0	59	0.0	-55.34	415.61	7.67	-47.67
CN1N=CC(C(=O)[O-])=C1C(=O)NC1CC[NH+](C2CCN(C)CC2)CC1	REAL300004312237	0	52	0.0	-73.84	394.33	4.63	-69.21
CN1CCC([NH+]2CCC(NC(=O)C3=CC4=C(N3)C(C(=O)[O-])=CS4)CC2)CC1	REAL300004312238	0	53	0.0	-67.60	413.60	6.21	-61.39
CN1CCC([NH+]2CCC(NC(=O)C3=CC4=C(C=C(C(=O)[O-])S4)N3)CC2)CC1	REAL300004312239	0	53	0.0	-77.68	413.78	6.36	-71.32
CN1CCC([NH+]2CCC(NC(=O)C3=CC4=C(N3)C(C(=O)[O-])=CO4)CC2)CC1	REAL300004312240	0	53	0.0	-69.50	401.00	5.13	-64.37
CC1=C(C(=O)[O-])C=CC=C1C(=O)NC1CC[NH+](C2CCN(C)CC2)CC1	REAL300004312241	0	55	0.0	-83.34	394.63	7.54	-75.80
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CN1CCC([NH+]2CCC(NC(=O)C3=CC(C(=O)[O-])=CS3)CC2)CC1	REAL300004312244	0	49	0.0	-81.26	377.69	6.00	-75.26
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CN1CCC([NH+]2CCC(NC(=O)[C@@H]3[C@H]4CC[C@H](O4)[C@@H]3C(=O)[O-])CC2)CC1	REAL300004312245	0	57	0.0	-65.34	408.74	5.52	-59.82
CN1CCC([NH+]2CCC(NC(=O)C3=CC=CC4=C(C(=O)[O-])C=CC=C34)CC2)CC1	REAL300004312246	0	58	0.0	-83.73	420.48	9.05	-74.68
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CC1=CC(C(=O)[O-])=CC=C1CC(=O)NC1CC[NH+](C2CCN(C)CC2)CC1	REAL300004312248	0	58	0.0	-88.10	425.85	8.11	-79.99
CN1CCC([NH+]2CCC(NC(=O)CC3=CC(C(=O)[O-])=CS3)CC2)CC1	REAL300004312249	0	52	0.0	-83.11	400.69	6.78	-76.33
CN1CCC([NH+]2CCC(NC(=O)CC3=CC=C(C(=O)[O-])C(F)=C3)CC2)CC1	REAL300004312250	0	55	0.0	-89.30	413.70	7.67	-81.63
CN1CCC([NH+]2CCC(NC(=O)[C@H]3[C@@H](C(=O)[O-])C3(C)C)CC2)CC1	REAL300004312251	0	55	0.0	-69.86	391.14	6.51	-63.35
CN1CCC([NH+]2CCC(NC(=O)C34CCC(C(=O)[O-])(CC3)CC4)CC2)CC1	REAL300004312252	0	62	0.0	-77.63	432.00	8.10	-69.53
CC(C)[N@@H+]1CCCN(C(=O)C2=CC=CC(OCC(=O)[O-])=C2)CC1	REAL300004312253	0	47	0.0	-84.82	343.93	9.26	-75.56
CC(C)[N@H+]1CCCN(C(=O)C2=CC=CC(OCC(=O)[O-])=C2)CC1	REAL300004312253	1	47	0.0	-85.89	342.00	9.10	-76.79
CC(C)[N@@H+]1CCCN(C(=O)C2=CC=CC=C2SC(C)C(=O)[O-])CC1	REAL300004312254	0	50	0.0	-69.38	375.02	10.94	-58.44
CC(C)[N@H+]1CCCN(C(=O)C2=CC=CC=C2SC(C)C(=O)[O-])CC1	REAL300004312254	1	50	0.0	-71.33	372.60	10.76	-60.57
CCOC1=CC(C(=O)N2CCC[N@@H+](C(C)C)CC2)=CC=C1OCC(=O)[O-]	REAL300004312255	0	54	0.0	-77.04	398.37	9.98	-67.06
CCOC1=CC(C(=O)N2CCC[N@H+](C(C)C)CC2)=CC=C1OCC(=O)[O-]	REAL300004312255	1	54	0.0	-78.11	398.33	9.99	-68.12
CC(C)[N@@H+]1CCCN(C(=O)CCC2=CC=C(C(=O)[O-])C=C2)CC1	REAL300004312256	0	49	0.0	-75.21	366.09	11.05	-64.16
CC(C)[N@H+]1CCCN(C(=O)CCC2=CC=C(C(=O)[O-])C=C2)CC1	REAL300004312256	1	49	0.0	-76.38	364.20	10.90	-65.48
CC(C)[N@@H+]1CCCN(C(=O)C=CC2=CC=C(C(=O)[O-])C=C2)CC1	REAL300004312257	0	47	0.0	-78.75	351.77	10.59	-68.16
CC(C)[N@H+]1CCCN(C(=O)C=CC2=CC=C(C(=O)[O-])C=C2)CC1	REAL300004312257	1	47	0.0	-78.83	351.89	10.59	-68.24
CC(C)[N@@H+]1CCCN(C(=O)CNS(=O)(=O)C2=CC=C(C(=O)[O-])C=C2)CC1	REAL300004312258	0	51	0.0	-75.77	396.77	5.71	-70.06
CC(C)[N@H+]1CCCN(C(=O)CNS(=O)(=O)C2=CC=C(C(=O)[O-])C=C2)CC1	REAL300004312258	1	51	0.0	-72.68	396.82	5.73	-66.95
CC(C)[N@@H+]1CCCN(C(=O)C2=CC(C(=O)[O-])=CC([N+](=O)[O-])=C2)CC1	REAL300004312259	0	45	0.0	-77.78	339.21	9.50	-68.28
CC(C)[N@H+]1CCCN(C(=O)C2=CC(C(=O)[O-])=CC([N+](=O)[O-])=C2)CC1	REAL300004312259	1	45	0.0	-62.34	345.37	9.70	-52.64
CC(C)[N@@H+]1CCCN(C(=O)C2=CC(C(=O)[O-])=CC([N+](=O)[O-])=C2)CC1	REAL300004312260	0	45	0.0	-77.78	339.21	9.50	-68.28
CC(C)[N@H+]1CCCN(C(=O)C2=CC(C(=O)[O-])=CC([N+](=O)[O-])=C2)CC1	REAL300004312260	1	45	0.0	-62.34	345.37	9.70	-52.64
CC1=C(C(=O)[O-])C=NN1C1=CC=C(C(=O)N2CCC[N@@H+](C(C)C)CC2)C=C1	REAL300004312261	0	53	0.0	-75.46	395.84	10.76	-64.70
CC1=C(C(=O)[O-])C=NN1C1=CC=C(C(=O)N2CCC[N@H+](C(C)C)CC2)C=C1	REAL300004312261	1	53	0.0	-83.06	385.28	10.35	-72.71
CC(C)[N@@H+]1CCCN(C(=O)C2=CC(C(=O)[O-])=NN2C2=CC=CC=C2)CC1	REAL300004312262	0	50	0.0	-72.91	371.46	10.09	-62.82
CC(C)[N@H+]1CCCN(C(=O)C2=CC(C(=O)[O-])=NN2C2=CC=CC=C2)CC1	REAL300004312262	1	50	0.0	-72.32	376.26	10.23	-62.09
CC(C)[N@@H+]1CCCN(C(=O)CCC2=CC=CC=C2C(=O)[O-])CC1	REAL300004312263	0	49	0.0	-62.93	355.55	10.64	-52.29
CC(C)[N@H+]1CCCN(C(=O)CCC2=CC=CC=C2C(=O)[O-])CC1	REAL300004312263	1	49	0.0	-63.00	355.22	10.62	-52.38
CC1=CC(C(=O)N2CCC[N@@H+](C(C)C)CC2)=CC(C)=C1OCC(=O)[O-]	REAL300004312264	0	53	0.0	-77.68	385.25	10.69	-66.99
CC1=CC(C(=O)N2CCC[N@H+](C(C)C)CC2)=CC(C)=C1OCC(=O)[O-]	REAL300004312264	1	53	0.0	-79.25	385.29	10.64	-68.61
CC(C)[N@@H+]1CCCN(C(=O)CC2=CC=CC(C(=O)[O-])=C2)CC1	REAL300004312265	0	46	0.0	-77.77	342.73	10.05	-67.72
CC(C)[N@H+]1CCCN(C(=O)CC2=CC=CC(C(=O)[O-])=C2)CC1	REAL300004312265	1	46	0.0	-77.80	342.77	10.06	-67.74
CC(C)[N@@H+]1CCCN(C(=O)C2=CC=C(C(=O)[O-])C=C2F)CC1	REAL300004312266	0	43	0.0	-68.13	326.07	9.28	-58.85
CC(C)[N@H+]1CCCN(C(=O)C2=CC=C(C(=O)[O-])C=C2F)CC1	REAL300004312266	1	43	0.0	-69.68	323.97	9.09	-60.59
CC(C)[N@@H+]1CCCN(C(=O)CC2=CC=C(C(=O)[O-])C=C2)CC1	REAL300004312267	0	46	0.0	-82.26	344.69	10.25	-72.01
CC(C)[N@H+]1CCCN(C(=O)CC2=CC=C(C(=O)[O-])C=C2)CC1	REAL300004312267	1	46	0.0	-83.06	342.47	10.09	-72.97
CC1=NC(C(=O)N2CCC[N@@H+](C(C)C)CC2)=CC=C1C(=O)[O-]	REAL300004312268	0	45	0.0	-60.36	328.90	8.99	-51.37
CC1=NC(C(=O)N2CCC[N@H+](C(C)C)CC2)=CC=C1C(=O)[O-]	REAL300004312268	1	45	0.0	-61.62	325.89	8.98	-52.64
CC(C)[N@@H+]1CCCN(C(=O)C2=CC(Br)=CC(C(=O)[O-])=C2)CC1	REAL300004312269	0	43	0.0	-79.51	332.34	9.44	-70.07
CC(C)[N@H+]1CCCN(C(=O)C2=CC(Br)=CC(C(=O)[O-])=C2)CC1	REAL300004312269	1	43	0.0	-70.67	338.48	9.62	-61.05
CC(C)[N@@H+]1CCCN(C(=O)C2=CC=CC(CC(=O)[O-])=C2)CC1	REAL300004312270	0	46	0.0	-57.27	338.49	9.81	-47.46
CC(C)[N@H+]1CCCN(C(=O)C2=CC=CC(CC(=O)[O-])=C2)CC1	REAL300004312270	1	46	0.0	-75.62	338.43	9.78	-65.84
CC(C)[N@@H+]1CCCN(C(=O)C2=CC=CC=C2C2=CC=CC=C2C(=O)[O-])CC1	REAL300004312271	0	53	0.0	-78.12	389.51	12.86	-65.26
CC(C)[N@H+]1CCCN(C(=O)C2=CC=CC=C2C2=CC=CC=C2C(=O)[O-])CC1	REAL300004312271	1	53	0.0	-61.44	379.93	11.97	-49.47
CC1=COC(CC(=O)[O-])=C1C(=O)N1CCC[N@@H+](C(C)C)CC1	REAL300004312272	0	46	0.0	-41.69	336.41	8.65	-33.04
CC1=COC(CC(=O)[O-])=C1C(=O)N1CCC[N@H+](C(C)C)CC1	REAL300004312272	1	46	0.0	-70.96	343.98	8.79	-62.17
CC(C)[N@@H+]1CCCN(C(=O)CC2CCC(C(=O)[O-])CC2)CC1	REAL300004312273	0	52	0.0	-64.58	357.71	10.30	-54.28
CC(C)[N@H+]1CCCN(C(=O)CC2CCC(C(=O)[O-])CC2)CC1	REAL300004312273	1	52	0.0	-62.90	354.27	10.08	-52.82
CC(C)[N@@H+]1CCCN(C(=O)C23CCC(C(=O)[O-])(CC2)C3)CC1	REAL300004312274	0	50	0.0	-80.32	346.25	9.64	-70.68
CC(C)[N@H+]1CCCN(C(=O)C23CCC(C(=O)[O-])(CC2)C3)CC1	REAL300004312274	1	50	0.0	-81.61	344.19	9.44	-72.17
CC(C)[N@@H+]1CCCN(C(=O)C23CCC(C(=O)[O-])(CC2)CC3)CC1	REAL300004312275	0	53	0.0	-75.40	350.79	9.62	-65.78
CC(C)[N@H+]1CCCN(C(=O)C23CCC(C(=O)[O-])(CC2)CC3)CC1	REAL300004312275	1	53	0.0	-75.61	352.61	9.68	-65.93
CC(C)[N@@H+]1CCCN(C(=O)C2=CC=NC3=C(C(=O)[O-])C=NN32)CC1	REAL300004312276	0	45	0.0	-83.37	348.61	8.20	-75.17
CC(C)[N@H+]1CCCN(C(=O)C2=CC=NC3=C(C(=O)[O-])C=NN32)CC1	REAL300004312276	1	45	0.0	-70.47	332.35	8.73	-61.74
CC(C)[N@@H+]1CCCN(C(=O)C2=C(CC(=O)[O-])C3=CC=CC=C3N2)CC1	REAL300004312277	0	50	0.0	-84.96	364.48	10.66	-74.30
CC(C)[N@H+]1CCCN(C(=O)C2=C(CC(=O)[O-])C3=CC=CC=C3N2)CC1	REAL300004312277	1	50	0.0	-71.68	369.67	9.58	-62.10
CC(C)[N@@H+]1CCCN(C(=O)CC2CCCC3=CC=C(C(=O)[O-])C=C32)CC1	REAL300004312278	0	56	0.0	-66.75	396.91	12.29	-54.46
CC(C)[N@H+]1CCCN(C(=O)CC2CCCC3=CC=C(C(=O)[O-])C=C32)CC1	REAL300004312278	1	56	0.0	-66.78	397.00	12.30	-54.48
CC(C)[N@@H+]1CCCN(C(=O)C2=CC=C(C=CC(=O)[O-])O2)CC1	REAL300004312279	0	44	0.0	-57.67	334.82	9.17	-48.50
CC(C)[N@H+]1CCCN(C(=O)C2=CC=C(C=CC(=O)[O-])O2)CC1	REAL300004312279	1	44	0.0	-58.91	333.62	9.01	-49.90
CC(C)[N@@H+]1CCCN(C(=O)C2(C(=O)[O-])CC3(CCC3)C2)CC1	REAL300004312280	0	50	0.0	-62.96	349.34	9.74	-53.22
CC(C)[N@H+]1CCCN(C(=O)C2(C(=O)[O-])CC3(CCC3)C2)CC1	REAL300004312280	1	50	0.0	-50.88	344.66	9.63	-41.25
CC(C)[N@@H+]1CCCN(C(=O)C2=CC=C(OCC(=O)[O-])C=C2)CC1	REAL300004312281	0	47	0.0	-70.18	349.14	9.43	-60.75
CC(C)[N@H+]1CCCN(C(=O)C2=CC=C(OCC(=O)[O-])C=C2)CC1	REAL300004312281	1	47	0.0	-75.90	341.59	9.10	-66.80
CC(C)[N@@H+]1CCCN(C(=O)C2CC(C(=O)[O-])=NN2C2=CC=CC=C2)CC1	REAL300004312282	0	52	0.0	-77.66	384.92	9.83	-67.83
CC(C)[N@H+]1CCCN(C(=O)C2CC(C(=O)[O-])=NN2C2=CC=CC=C2)CC1	REAL300004312282	1	52	0.0	-85.04	384.78	9.88	-75.16
CC(C)[N@@H+]1CCCN(C(=O)C2=CC=C(CC(=O)[O-])C=C2)CC1	REAL300004312283	0	46	0.0	-70.08	335.13	9.77	-60.31
CC(C)[N@H+]1CCCN(C(=O)C2=CC=C(CC(=O)[O-])C=C2)CC1	REAL300004312283	1	46	0.0	-73.20	332.48	9.57	-63.63
CC(C)[N@@H+]1CCCN(C(=O)C2=CC=C(C=CC(=O)[O-])C=C2)CC1	REAL300004312284	0	47	0.0	-75.65	345.04	10.29	-65.36
CC(C)[N@H+]1CCCN(C(=O)C2=CC=C(C=CC(=O)[O-])C=C2)CC1	REAL300004312284	1	47	0.0	-77.19	342.43	10.09	-67.10
CC(C)[N@@H+]1CCCN(C(=O)C=CC2=CC(C(=O)[O-])=CO2)CC1	REAL300004312285	0	44	0.0	-75.03	336.25	8.85	-66.18
CC(C)[N@H+]1CCCN(C(=O)C=CC2=CC(C(=O)[O-])=CO2)CC1	REAL300004312285	1	44	0.0	-75.04	336.26	8.84	-66.20
CC(C)[N@@H+]1CCCN(C(=O)C2=CC=CC=C2CCC(=O)[O-])CC1	REAL300004312286	0	49	0.0	-63.88	355.23	10.51	-53.37
CC(C)[N@H+]1CCCN(C(=O)C2=CC=CC=C2CCC(=O)[O-])CC1	REAL300004312286	1	49	0.0	-69.65	355.27	10.53	-59.12
CC(C)[N@@H+]1CCCN(C(=O)COCC2=C(C(=O)[O-])N=CO2)CC1	REAL300004312287	0	46	0.0	-78.60	350.85	5.17	-73.43
CC(C)[N@H+]1CCCN(C(=O)COCC2=C(C(=O)[O-])N=CO2)CC1	REAL300004312287	1	46	0.0	-82.89	350.87	5.16	-77.73
CC(C)[N@@H+]1CCCN(C(=O)C=CC2=CC=C(C(=O)[O-])O2)CC1	REAL300004312288	0	44	0.0	-65.81	338.05	9.20	-56.61
CC(C)[N@H+]1CCCN(C(=O)C=CC2=CC=C(C(=O)[O-])O2)CC1	REAL300004312288	1	44	0.0	-66.04	337.83	9.20	-56.84
CC1=CC=C(C(=O)N2CCC[N@@H+](C(C)C)CC2)C=C1C(=O)[O-]	REAL300004312289	0	46	0.0	-75.21	332.94	9.56	-65.65
CC1=CC=C(C(=O)N2CCC[N@H+](C(C)C)CC2)C=C1C(=O)[O-]	REAL300004312289	1	46	0.0	-76.94	332.47	9.52	-67.42
CC1=NC=C(C(=O)[O-])C=C1C(=O)N1CCC[N@@H+](C(C)C)CC1	REAL300004312290	0	45	0.0	-63.62	331.77	7.86	-55.76
CC1=NC=C(C(=O)[O-])C=C1C(=O)N1CCC[N@H+](C(C)C)CC1	REAL300004312290	1	45	0.0	-63.85	331.83	7.83	-56.02
CC(C)[N@@H+]1CCCN(C(=O)CCCN2C=CC(C(=O)[O-])=N2)CC1	REAL300004312291	0	49	0.0	-91.05	369.72	9.11	-81.94
CC(C)[N@H+]1CCCN(C(=O)CCCN2C=CC(C(=O)[O-])=N2)CC1	REAL300004312291	1	49	0.0	-89.06	367.50	8.95	-80.11
CC(C)[N@@H+]1CCCN(C(=O)[C@H]2CC[C@@H](CCC(=O)[O-])O2)CC1	REAL300004312292	0	50	0.0	-80.16	358.97	9.16	-71.00
CC(C)[N@H+]1CCCN(C(=O)[C@H]2CC[C@@H](CCC(=O)[O-])O2)CC1	REAL300004312292	1	50	0.0	-80.74	358.21	9.13	-71.61
CC(C)[N@@H+]1CCCN(C(=O)CC[C@@H]2C[C@H](C(=O)[O-])CO2)CC1	REAL300004312293	0	50	0.0	-71.92	360.20	8.20	-63.72
CC(C)[N@H+]1CCCN(C(=O)CC[C@@H]2C[C@H](C(=O)[O-])CO2)CC1	REAL300004312293	1	50	0.0	-69.25	359.95	8.20	-61.05
CC(C)[N@@H+]1CCCN(C(=O)[C@@H]2C3C=CC(CC3)[C@@H]2C(=O)[O-])CC1	REAL300004312294	0	51	0.0	-55.22	338.37	10.72	-44.50
CC(C)[N@H+]1CCCN(C(=O)[C@@H]2C3C=CC(CC3)[C@@H]2C(=O)[O-])CC1	REAL300004312294	1	51	0.0	-77.10	340.49	10.71	-66.39
CC(C)[N@@H+]1CCCN(C(=O)CN2CCCC(C(=O)[O-])C2)CC1	REAL300004312295	1	51	0.0	-74.69	354.97	7.22	-67.47
CC(C)[N@H+]1CCCN(C(=O)CN2CCCC(C(=O)[O-])C2)CC1	REAL300004312295	1	51	0.0	-72.42	358.75	7.46	-64.96
CC(C)[N@@H+]1CCCN(C(=O)C2(C(=O)[O-])CC2C2=CC=CC=C2)CC1	REAL300004312296	0	50	0.0	-62.26	359.40	10.96	-51.30
CC(C)[N@H+]1CCCN(C(=O)C2(C(=O)[O-])CC2C2=CC=CC=C2)CC1	REAL300004312296	1	50	0.0	-69.27	364.08	10.97	-58.30
CC(C)[N@@H+]1CCCN(C(=O)C2=C(CC(=O)[O-])C3=CC=CC=C3N2)CC1	REAL300004312297	0	50	0.0	-84.96	364.48	10.66	-74.30
CC(C)[N@H+]1CCCN(C(=O)C2=C(CC(=O)[O-])C3=CC=CC=C3N2)CC1	REAL300004312297	1	50	0.0	-71.68	369.67	9.58	-62.10
CC(C)[N@@H+]1CCCN(C(=O)CN2C=C(C(=O)[O-])C3=CC=CC=C32)CC1	REAL300004312298	0	50	0.0	-93.04	378.04	11.64	-81.40
CC(C)[N@H+]1CCCN(C(=O)CN2C=C(C(=O)[O-])C3=CC=CC=C32)CC1	REAL300004312298	1	50	0.0	-89.42	375.83	11.48	-77.94
CC1=CC=C(C(=O)[O-])C=C1C(=O)N1CCC[N@@H+](C(C)C)CC1	REAL300004312299	0	46	0.0	-66.45	336.51	9.65	-56.80
CC1=CC=C(C(=O)[O-])C=C1C(=O)N1CCC[N@H+](C(C)C)CC1	REAL300004312299	1	46	0.0	-66.88	336.43	9.62	-57.26
CC1=C(C(=O)[O-])C=NC=C1C(=O)N1CCC[N@@H+](C(C)C)CC1	REAL300004312300	0	45	0.0	-67.11	327.65	7.88	-59.23
CC1=C(C(=O)[O-])C=NC=C1C(=O)N1CCC[N@H+](C(C)C)CC1	REAL300004312300	1	45	0.0	-68.78	326.30	7.68	-61.10
CC1=CC(C(=O)[O-])=CC=C1C(=O)N1CCC[N@@H+](C(C)C)CC1	REAL300004312301	0	46	0.0	-70.77	338.67	9.79	-60.98
CC1=CC(C(=O)[O-])=CC=C1C(=O)N1CCC[N@H+](C(C)C)CC1	REAL300004312301	1	46	0.0	-71.86	336.24	9.62	-62.24
CC(C)[N@@H+]1CCCN(C(=O)C2=CC=C(C(=O)[O-])C=C2Cl)CC1	REAL300004312302	0	43	0.0	-67.43	334.72	9.69	-57.74
CC(C)[N@H+]1CCCN(C(=O)C2=CC=C(C(=O)[O-])C=C2Cl)CC1	REAL300004312302	1	43	0.0	-68.87	332.64	9.50	-59.37
CC(C)[N@@H+]1CCCN(C(=O)C2CC3(CC(C(=O)[O-])C3)C2)CC1	REAL300004312303	0	50	0.0	-74.83	357.59	10.15	-64.68
CC(C)[N@H+]1CCCN(C(=O)C2CC3(CC(C(=O)[O-])C3)C2)CC1	REAL300004312303	1	50	0.0	-74.48	358.25	10.23	-64.25
COC1=CC(C(=O)[O-])=NC(C(=O)N2CCC[N@@H+](C(C)C)CC2)=C1	REAL300004312304	0	46	0.0	-44.20	342.29	7.79	-36.41
COC1=CC(C(=O)[O-])=NC(C(=O)N2CCC[N@H+](C(C)C)CC2)=C1	REAL300004312304	1	46	0.0	-44.39	340.11	7.64	-36.75
CC(C)[N@@H+]1CCCN(C(=O)C2=CC=C(CCC(=O)[O-])C=C2)CC1	REAL300004312305	0	49	0.0	-73.97	356.53	10.58	-63.39
CC(C)[N@H+]1CCCN(C(=O)C2=CC=C(CCC(=O)[O-])C=C2)CC1	REAL300004312305	1	49	0.0	-75.91	353.88	10.37	-65.54
CC(C)[N@@H+]1CCCN(C(=O)C2CC3(C2)C(C(=O)[O-])C3(F)F)CC1	REAL300004312306	0	47	0.0	-78.90	349.59	9.74	-69.16
CC(C)[N@H+]1CCCN(C(=O)C2CC3(C2)C(C(=O)[O-])C3(F)F)CC1	REAL300004312306	1	47	0.0	-63.11	353.86	9.93	-53.18
CC1=C(C(=O)N2CCC[N@@H+](C(C)C)CC2)C=C(C(=O)[O-])S1	REAL300004312307	0	43	0.0	-65.62	328.36	8.93	-56.69
CC1=C(C(=O)N2CCC[N@H+](C(C)C)CC2)C=C(C(=O)[O-])S1	REAL300004312307	1	43	0.0	-57.31	319.89	8.64	-48.67
CC(C)[N@@H+]1CCCN(C(=O)C2=CC3=C(SC(C(=O)[O-])=C3)S2)CC1	REAL300004312308	0	43	0.0	-79.61	342.07	9.49	-70.12
CC(C)[N@H+]1CCCN(C(=O)C2=CC3=C(SC(C(=O)[O-])=C3)S2)CC1	REAL300004312308	1	43	0.0	-81.18	339.80	9.31	-71.87
COC1=CC(C(=O)[O-])=C(Cl)C(C(=O)N2CCC[N@@H+](C(C)C)CC2)=C1	REAL300004312309	0	47	0.0	-70.05	358.61	8.72	-61.33
COC1=CC(C(=O)[O-])=C(Cl)C(C(=O)N2CCC[N@H+](C(C)C)CC2)=C1	REAL300004312309	1	47	0.0	-80.40	348.79	8.47	-71.93
CC1=C(C(=O)[O-])C=CC(F)=C1C(=O)N1CCC[N@@H+](C(C)C)CC1	REAL300004312310	0	46	0.0	-64.40	338.18	9.64	-54.76
CC1=C(C(=O)[O-])C=CC(F)=C1C(=O)N1CCC[N@H+](C(C)C)CC1	REAL300004312310	1	46	0.0	-65.70	342.36	9.69	-56.01
CC(C)[N@@H+]1CCCN(C(=O)C2=CC3=C(C(=O)[O-])C=CC=C3S2)CC1	REAL300004312311	0	46	0.0	-90.22	345.91	10.09	-80.13
CC(C)[N@H+]1CCCN(C(=O)C2=CC3=C(C(=O)[O-])C=CC=C3S2)CC1	REAL300004312311	1	46	0.0	-91.78	344.11	9.95	-81.83
CC(C)[N@@H+]1CCCN(C(=O)CCC2=CC=CN=C2C(=O)[O-])CC1	REAL300004312312	0	48	0.0	-76.03	351.75	8.87	-67.16
CC(C)[N@H+]1CCCN(C(=O)CCC2=CC=CN=C2C(=O)[O-])CC1	REAL300004312312	1	48	0.0	-75.67	351.54	8.88	-66.79
CC(C)[N@@H+]1CCCN(C(=O)/C=C/C2=CC=C(C(=O)[O-])C=C2)CC1	REAL300004312313	0	47	0.0	-77.68	353.60	10.75	-66.93
CC(C)[N@H+]1CCCN(C(=O)/C=C/C2=CC=C(C(=O)[O-])C=C2)CC1	REAL300004312313	1	47	0.0	-78.84	351.77	10.57	-68.27
CC(C)[N@@H+]1CCCN(C(=O)C2(C(=O)[O-])CC3(CCC3)C2)CC1	REAL300004312314	0	50	0.0	-62.96	349.34	9.74	-53.22
CC(C)[N@H+]1CCCN(C(=O)C2(C(=O)[O-])CC3(CCC3)C2)CC1	REAL300004312314	1	50	0.0	-50.88	344.66	9.63	-41.25
CC(C)[N@@H+]1CCCN(C(=O)C2=CC3=C(N2)C(C(=O)[O-])=CS3)CC1	REAL300004312315	0	44	0.0	-55.41	337.35	8.97	-46.44
CC(C)[N@H+]1CCCN(C(=O)C2=CC3=C(N2)C(C(=O)[O-])=CS3)CC1	REAL300004312315	1	44	0.0	-58.08	335.43	8.80	-49.28
CC(C)[N@@H+]1CCCN(C(=O)C2=CC3=C(C=C(C(=O)[O-])S3)N2)CC1	REAL300004312316	0	44	0.0	-73.77	337.55	9.10	-64.67
CC(C)[N@H+]1CCCN(C(=O)C2=CC3=C(C=C(C(=O)[O-])S3)N2)CC1	REAL300004312316	1	44	0.0	-74.61	339.48	8.76	-65.85
CC(C)[N@@H+]1CCCN(C(=O)C2=CC3=C(N2)C(C(=O)[O-])=CO3)CC1	REAL300004312317	0	44	0.0	-58.35	328.69	8.10	-50.25
CC(C)[N@H+]1CCCN(C(=O)C2=CC3=C(N2)C(C(=O)[O-])=CO3)CC1	REAL300004312317	1	44	0.0	-65.76	330.61	7.76	-58.00
CC1=C(C(=O)[O-])C=CC=C1C(=O)N1CCC[N@@H+](C(C)C)CC1	REAL300004312318	0	46	0.0	-71.75	332.49	9.67	-62.08
CC1=C(C(=O)[O-])C=CC=C1C(=O)N1CCC[N@H+](C(C)C)CC1	REAL300004312318	1	46	0.0	-73.13	330.33	9.49	-63.64
CC(C)[N@@H+]1CCCN(C(=O)C=CC2=CC=C(C(=O)[O-])N=C2)CC1	REAL300004312319	0	46	0.0	-78.94	347.55	8.81	-70.13
CC(C)[N@H+]1CCCN(C(=O)C=CC2=CC=C(C(=O)[O-])N=C2)CC1	REAL300004312319	1	46	0.0	-78.90	347.65	8.81	-70.09
CC(C)[N@@H+]1CCCN(C(=O)[C@@H]2[C@H]3CC[C@H](O3)[C@@H]2C(=O)[O-])CC1	REAL300004312320	0	48	0.0	-68.67	336.69	7.72	-60.95
CC(C)[N@H+]1CCCN(C(=O)[C@@H]2[C@H]3CC[C@H](O3)[C@@H]2C(=O)[O-])CC1	REAL300004312320	1	48	0.0	-56.16	327.09	8.14	-48.02
CC(C)[N@@H+]1CCCN(C(=O)C2=CC=CC3=C(C(=O)[O-])C=CC=C23)CC1	REAL300004312321	0	49	0.0	-76.20	356.61	11.13	-65.07
CC(C)[N@H+]1CCCN(C(=O)C2=CC=CC3=C(C(=O)[O-])C=CC=C23)CC1	REAL300004312321	1	49	0.0	-75.51	357.27	11.11	-64.40
CC1=CC(C(=O)[O-])=CC=C1CC(=O)N1CCC[N@@H+](C(C)C)CC1	REAL300004312322	0	49	0.0	-84.46	361.39	10.73	-73.73
CC1=CC(C(=O)[O-])=CC=C1CC(=O)N1CCC[N@H+](C(C)C)CC1	REAL300004312322	1	49	0.0	-84.45	359.19	10.55	-73.90
CC(C)[N@@H+]1CCCN(C(=O)CC2=CC(C(=O)[O-])=CS2)CC1	REAL300004312323	0	43	0.0	-78.23	334.27	9.19	-69.04
CC(C)[N@H+]1CCCN(C(=O)CC2=CC(C(=O)[O-])=CS2)CC1	REAL300004312323	1	43	0.0	-81.27	333.96	9.22	-72.05
CC(C)[N@@H+]1CCCN(C(=O)CC2=CC=C(C(=O)[O-])C(F)=C2)CC1	REAL300004312324	0	46	0.0	-86.32	347.30	10.09	-76.23
CC(C)[N@H+]1CCCN(C(=O)CC2=CC=C(C(=O)[O-])C(F)=C2)CC1	REAL300004312324	1	46	0.0	-87.13	347.32	10.10	-77.03
CC(C)[N@@H+]1CCCN(C(=O)C2=C3CCCCC3=C(C(=O)[O-])S2)CC1	REAL300004312325	0	50	0.0	-64.21	360.02	10.36	-53.85
CC(C)[N@H+]1CCCN(C(=O)C2=C3CCCCC3=C(C(=O)[O-])S2)CC1	REAL300004312325	1	50	0.0	-66.56	357.83	10.23	-56.33
CC(C)[N@@H+]1CCCN(C(=O)C23CCC(C(=O)[O-])(CC2)CC3)CC1	REAL300004312326	0	53	0.0	-75.40	350.79	9.62	-65.78
CC(C)[N@H+]1CCCN(C(=O)C23CCC(C(=O)[O-])(CC2)CC3)CC1	REAL300004312326	1	53	0.0	-75.61	352.61	9.68	-65.93
O=C([O-])C1CCC[N@H+](CC(=O)NC(C2=NC=CS2)C2=CC=CC=C2)C1	REAL300004312396	1	46	0.0	-52.02	378.52	8.43	-43.59
O=C([O-])C1CCC[N@@H+](CC(=O)NC(C2=NC=CS2)C2=CC=CC=C2)C1	REAL300004312396	1	46	0.0	-48.58	371.61	7.98	-40.60
O=C([O-])C1CCC[N@H+](CC(=O)N2CCC(N3C=CN=C3)CC2)C1	REAL300004312501	0	47	0.0	-51.00	347.22	9.23	-41.77
O=C([O-])C1CCC[N@@H+](CC(=O)N2CCC(N3C=CN=C3)CC2)C1	REAL300004312501	1	47	0.0	-54.45	354.70	9.70	-44.75
O=C([O-])C1CCC[N@@H+](CC(=O)NCC2=CC=C(OCCO)C=C2)C1	REAL300004312619	0	48	0.0	-51.37	373.23	4.52	-46.85
O=C([O-])C1CCC[N@H+](CC(=O)NCC2=CC=C(OCCO)C=C2)C1	REAL300004312619	1	48	0.0	-52.50	379.43	4.54	-47.96
NC1=NC=CC(C2CCCN(C(=O)C[N@@H+]3CCCC(C(=O)[O-])C3)C2)=N1	REAL300004312744	0	50	0.0	-53.16	376.09	8.27	-44.89
NC1=NC=CC(C2CCCN(C(=O)C[N@H+]3CCCC(C(=O)[O-])C3)C2)=N1	REAL300004312744	1	50	0.0	-49.23	369.42	7.82	-41.41
O=C([O-])C1CCC[N@H+](CC(=O)N2CCC(C3=CC=NC=N3)CC2)C1	REAL300004312872	0	48	0.0	-49.12	354.09	8.46	-40.66
O=C([O-])C1CCC[N@@H+](CC(=O)N2CCC(C3=CC=NC=N3)CC2)C1	REAL300004312872	1	48	0.0	-52.74	361.61	8.94	-43.80
CC(C)(C)[N@@H+]1CCCN(C(=O)C2=CC=C(C(=O)[O-])C=C2)CC1	REAL300004312920	0	46	0.0	-72.25	326.69	9.22	-63.03
CC(C)(C)[N@H+]1CCCN(C(=O)C2=CC=C(C(=O)[O-])C=C2)CC1	REAL300004312920	1	46	0.0	-72.29	326.31	9.20	-63.09
CC(C)(C)[N@@H+]1CCCN(C(=O)C2=CC=CC(OCC(=O)[O-])=C2)CC1	REAL300004312921	0	50	0.0	-74.45	362.97	9.65	-64.80
CC(C)(C)[N@H+]1CCCN(C(=O)C2=CC=CC(OCC(=O)[O-])=C2)CC1	REAL300004312921	1	50	0.0	-74.59	362.97	9.65	-64.94
CC(C)(C)[N@@H+]1CCCN(C(=O)C2=CC=CC(C(=O)[O-])=C2)CC1	REAL300004312922	0	46	0.0	-77.06	331.90	9.37	-67.69
CC(C)(C)[N@H+]1CCCN(C(=O)C2=CC=CC(C(=O)[O-])=C2)CC1	REAL300004312922	1	46	0.0	-86.76	326.66	9.20	-77.56
CC(C)(C)[N@@H+]1CCCN(C(=O)C2=CC=C(C(=O)[O-])S2)CC1	REAL300004312923	0	43	0.0	-65.28	320.18	8.32	-56.96
CC(C)(C)[N@H+]1CCCN(C(=O)C2=CC=C(C(=O)[O-])S2)CC1	REAL300004312923	1	43	0.0	-64.99	318.91	8.23	-56.76
CC(C)(C)[N@@H+]1CCCN(C(=O)C2=CC=CC(C(=O)[O-])=N2)CC1	REAL300004312924	0	45	0.0	-45.12	326.69	8.72	-36.40
CC(C)(C)[N@H+]1CCCN(C(=O)C2=CC=CC(C(=O)[O-])=N2)CC1	REAL300004312924	1	45	0.0	-44.58	324.49	8.77	-35.81
CC(SC1=CC=CC=C1C(=O)N1CCC[N@@H+](C(C)(C)C)CC1)C(=O)[O-]	REAL300004312925	0	53	0.0	-70.44	389.37	11.17	-59.27
CC(SC1=CC=CC=C1C(=O)N1CCC[N@H+](C(C)(C)C)CC1)C(=O)[O-]	REAL300004312925	1	53	0.0	-85.02	379.28	10.91	-74.11
CCOC1=CC(C(=O)N2CCC[N@@H+](C(C)(C)C)CC2)=CC=C1OCC(=O)[O-]	REAL300004312926	0	57	0.0	-75.29	413.97	10.35	-64.94
CCOC1=CC(C(=O)N2CCC[N@H+](C(C)(C)C)CC2)=CC=C1OCC(=O)[O-]	REAL300004312926	1	57	0.0	-76.26	413.98	10.34	-65.92
CC(C)(C)[N@@H+]1CCCN(C(=O)CCC2=CC=C(C(=O)[O-])C=C2)CC1	REAL300004312927	0	52	0.0	-74.53	379.87	11.27	-63.26
CC(C)(C)[N@H+]1CCCN(C(=O)CCC2=CC=C(C(=O)[O-])C=C2)CC1	REAL300004312927	1	52	0.0	-74.49	379.90	11.26	-63.23
CC(C)(C)[N@@H+]1CCCN(C(=O)C2=CC=NC(C(=O)[O-])=C2)CC1	REAL300004312928	0	45	0.0	-88.24	322.63	7.43	-80.81
CC(C)(C)[N@H+]1CCCN(C(=O)C2=CC=NC(C(=O)[O-])=C2)CC1	REAL300004312928	1	45	0.0	-79.99	327.77	7.61	-72.38
CC(C)(C)[N@@H+]1CCCN(C(=O)C=CC2=CC=C(C(=O)[O-])C=C2)CC1	REAL300004312929	0	50	0.0	-77.06	367.48	10.96	-66.10
CC(C)(C)[N@H+]1CCCN(C(=O)C=CC2=CC=C(C(=O)[O-])C=C2)CC1	REAL300004312929	1	50	0.0	-77.24	367.56	10.97	-66.27
CC(C)(C)[N@@H+]1CCCN(C(=O)CNS(=O)(=O)C2=CC=C(C(=O)[O-])C=C2)CC1	REAL300004312930	0	54	0.0	-73.87	412.58	6.14	-67.73
CC(C)(C)[N@H+]1CCCN(C(=O)CNS(=O)(=O)C2=CC=C(C(=O)[O-])C=C2)CC1	REAL300004312930	1	54	0.0	-71.10	412.50	6.11	-64.99
CC(C)(C)[N@@H+]1CCCN(C(=O)C2=CC(C(=O)[O-])=CC([N+](=O)[O-])=C2)CC1	REAL300004312931	0	48	0.0	-59.26	360.25	10.09	-49.17
CC(C)(C)[N@H+]1CCCN(C(=O)C2=CC(C(=O)[O-])=CC([N+](=O)[O-])=C2)CC1	REAL300004312931	1	48	0.0	-59.07	360.06	10.05	-49.02
CC(C)(C)[N@@H+]1CCCN(C(=O)C2=CC(C(=O)[O-])=CC([N+](=O)[O-])=C2)CC1	REAL300004312932	0	48	0.0	-59.26	360.25	10.09	-49.17
CC(C)(C)[N@H+]1CCCN(C(=O)C2=CC(C(=O)[O-])=CC([N+](=O)[O-])=C2)CC1	REAL300004312932	1	48	0.0	-59.07	360.06	10.05	-49.02
CC1=C(C(=O)[O-])C=NN1C1=CC=C(C(=O)N2CCC[N@@H+](C(C)(C)C)CC2)C=C1	REAL300004312933	0	56	0.0	-74.83	406.89	10.94	-63.89
CC1=C(C(=O)[O-])C=NN1C1=CC=C(C(=O)N2CCC[N@H+](C(C)(C)C)CC2)C=C1	REAL300004312933	1	56	0.0	-80.39	401.25	10.77	-69.62
CC(C)(C)[N@@H+]1CCCN(C(=O)C2=CC(C(=O)[O-])=NN2C2=CC=CC=C2)CC1	REAL300004312934	0	53	0.0	-70.45	387.50	10.52	-59.93
CC(C)(C)[N@H+]1CCCN(C(=O)C2=CC(C(=O)[O-])=NN2C2=CC=CC=C2)CC1	REAL300004312934	1	53	0.0	-73.31	390.53	10.42	-62.89
CC(C)(C)[N@@H+]1CCCN(C(=O)CCC2=CC=CC=C2C(=O)[O-])CC1	REAL300004312935	0	52	0.0	-60.76	371.07	11.04	-49.72
CC(C)(C)[N@H+]1CCCN(C(=O)CCC2=CC=CC=C2C(=O)[O-])CC1	REAL300004312935	1	52	0.0	-67.92	371.03	11.00	-56.92
CC1=CC(C(=O)N2CCC[N@@H+](C(C)(C)C)CC2)=CC(C)=C1OCC(=O)[O-]	REAL300004312936	0	56	0.0	-72.22	404.86	11.12	-61.10
CC1=CC(C(=O)N2CCC[N@H+](C(C)(C)C)CC2)=CC(C)=C1OCC(=O)[O-]	REAL300004312936	1	56	0.0	-71.60	408.16	11.22	-60.38
CC(C)(C)[N@@H+]1CCCN(C(=O)CC2=CC=CC(C(=O)[O-])=C2)CC1	REAL300004312937	0	49	0.0	-75.92	358.45	10.46	-65.46
CC(C)(C)[N@H+]1CCCN(C(=O)CC2=CC=CC(C(=O)[O-])=C2)CC1	REAL300004312937	1	49	0.0	-75.97	358.53	10.46	-65.51
CC(C)(C)[N@@H+]1CCCN(C(=O)C2CCCC(C(=O)[O-])C2)CC1	REAL300004312938	0	52	0.0	-78.44	348.16	9.50	-68.94
CC(C)(C)[N@H+]1CCCN(C(=O)C2CCCC(C(=O)[O-])C2)CC1	REAL300004312938	1	52	0.0	-79.17	349.20	9.64	-69.53
CC(C)(C)[N@@H+]1CCCN(C(=O)C2=CC=C(C(=O)[O-])N=C2)CC1	REAL300004312939	0	45	0.0	-72.64	328.99	7.65	-64.99
CC(C)(C)[N@H+]1CCCN(C(=O)C2=CC=C(C(=O)[O-])N=C2)CC1	REAL300004312939	1	45	0.0	-72.67	328.91	7.66	-65.01
CC(C)(C)[N@@H+]1CCCN(C(=O)C2=CC=C(C(=O)[O-])C=N2)CC1	REAL300004312940	0	45	0.0	-58.48	326.39	8.76	-49.72
CC(C)(C)[N@H+]1CCCN(C(=O)C2=CC=C(C(=O)[O-])C=N2)CC1	REAL300004312940	1	45	0.0	-58.59	325.69	8.91	-49.68
CC(C)(C)[N@@H+]1CCCN(C(=O)C2=CC=C(C(=O)[O-])C=C2F)CC1	REAL300004312941	0	46	0.0	-73.35	331.50	9.28	-64.07
CC(C)(C)[N@H+]1CCCN(C(=O)C2=CC=C(C(=O)[O-])C=C2F)CC1	REAL300004312941	1	46	0.0	-73.36	331.32	9.27	-64.09
CC(C)(C)[N@@H+]1CCCN(C(=O)C2=CN=C(C(=O)[O-])C=N2)CC1	REAL300004312942	0	44	0.0	-62.38	321.27	7.06	-55.32
CC(C)(C)[N@H+]1CCCN(C(=O)C2=CN=C(C(=O)[O-])C=N2)CC1	REAL300004312942	1	44	0.0	-62.34	321.32	7.04	-55.30
CC(C)(C)[N@@H+]1CCCN(C(=O)[C@H]2CC[C@H](C(=O)[O-])CC2)CC1	REAL300004312943	0	52	0.0	-70.04	354.46	9.71	-60.33
CC(C)(C)[N@H+]1CCCN(C(=O)[C@H]2CC[C@H](C(=O)[O-])CC2)CC1	REAL300004312943	1	52	0.0	-70.22	355.32	9.69	-60.53
CC(C)(C)[N@@H+]1CCCN(C(=O)C2CCC(C(=O)[O-])CC2)CC1	REAL300004312944	0	52	0.0	-70.04	354.51	9.71	-60.33
CC(C)(C)[N@H+]1CCCN(C(=O)C2CCC(C(=O)[O-])CC2)CC1	REAL300004312944	1	52	0.0	-75.56	347.41	9.48	-66.08
CC(C)(C)[N@@H+]1CCCN(C(=O)CC2=CC=C(C(=O)[O-])C=C2)CC1	REAL300004312945	0	49	0.0	-81.76	358.53	10.49	-71.27
CC(C)(C)[N@H+]1CCCN(C(=O)CC2=CC=C(C(=O)[O-])C=C2)CC1	REAL300004312945	1	49	0.0	-81.75	358.50	10.45	-71.30
CC(C)(C)[N@@H+]1CCCN(C(=O)CN2C=C(C(=O)[O-])N=N2)CC1	REAL300004312946	0	45	0.0	-83.02	335.65	6.39	-76.63
CC(C)(C)[N@H+]1CCCN(C(=O)CN2C=C(C(=O)[O-])N=N2)CC1	REAL300004312946	1	45	0.0	-82.37	335.65	6.37	-76.00
CC1=NC(C(=O)N2CCC[N@@H+](C(C)(C)C)CC2)=CC=C1C(=O)[O-]	REAL300004312947	0	48	0.0	-60.05	341.74	9.39	-50.66
CC1=NC(C(=O)N2CCC[N@H+](C(C)(C)C)CC2)=CC=C1C(=O)[O-]	REAL300004312947	1	48	0.0	-60.08	341.99	9.36	-50.72
CC(C)(C)[N@@H+]1CCCN(C(=O)C2=CC(Br)=CC(C(=O)[O-])=C2)CC1	REAL300004312948	0	46	0.0	-70.53	353.37	10.01	-60.52
CC(C)(C)[N@H+]1CCCN(C(=O)C2=CC(Br)=CC(C(=O)[O-])=C2)CC1	REAL300004312948	1	46	0.0	-58.25	353.19	9.98	-48.27
CC(C)(C)[N@@H+]1CCCN(C(=O)C2=CC=C(C(=O)[O-])C=C2)CC1	REAL300004312949	0	46	0.0	-72.25	326.69	9.22	-63.03
CC(C)(C)[N@H+]1CCCN(C(=O)C2=CC=C(C(=O)[O-])C=C2)CC1	REAL300004312949	1	46	0.0	-72.29	326.31	9.20	-63.09
CC(C)(C)[N@@H+]1CCCN(C(=O)C2=CC=CC(CC(=O)[O-])=C2)CC1	REAL300004312950	0	49	0.0	-80.43	348.77	9.98	-70.45
CC(C)(C)[N@H+]1CCCN(C(=O)C2=CC=CC(CC(=O)[O-])=C2)CC1	REAL300004312950	1	49	0.0	-80.37	348.83	9.97	-70.40
CC(C)(C)[N@@H+]1CCCN(C(=O)C2=CC=CC=C2C2=CC=CC=C2C(=O)[O-])CC1	REAL300004312951	0	56	0.0	-70.30	394.58	12.32	-57.98
CC(C)(C)[N@H+]1CCCN(C(=O)C2=CC=CC=C2C2=CC=CC=C2C(=O)[O-])CC1	REAL300004312951	1	56	0.0	-59.17	395.67	12.34	-46.83
CC(C)(C)[N@@H+]1CCCN(C(=O)C2=C(CC(=O)[O-])OC=C2)CC1	REAL300004312952	0	46	0.0	-76.31	328.27	8.24	-68.07
CC(C)(C)[N@H+]1CCCN(C(=O)C2=C(CC(=O)[O-])OC=C2)CC1	REAL300004312952	1	46	0.0	-78.13	327.15	8.19	-69.94
CC1=COC(CC(=O)[O-])=C1C(=O)N1CCC[N@@H+](C(C)(C)C)CC1	REAL300004312953	0	49	0.0	-41.72	349.39	8.85	-32.87
CC1=COC(CC(=O)[O-])=C1C(=O)N1CCC[N@H+](C(C)(C)C)CC1	REAL300004312953	1	49	0.0	-68.97	359.73	9.15	-59.82
CC(C)(C)[N@@H+]1CCCN(C(=O)C2=CC(C(=O)[O-])=CC=N2)CC1	REAL300004312954	0	45	0.0	-71.91	326.63	8.76	-63.15
CC(C)(C)[N@H+]1CCCN(C(=O)C2=CC(C(=O)[O-])=CC=N2)CC1	REAL300004312954	1	45	0.0	-71.96	326.59	8.75	-63.21
CC(C)(C)[N@@H+]1CCCN(C(=O)CC2CCC(C(=O)[O-])CC2)CC1	REAL300004312955	0	55	0.0	-76.00	378.68	10.74	-65.26
CC(C)(C)[N@H+]1CCCN(C(=O)CC2CCC(C(=O)[O-])CC2)CC1	REAL300004312955	1	55	0.0	-75.40	377.34	10.69	-64.71
CC(C)(C)[N@@H+]1CCCN(C(=O)C23CCC(C(=O)[O-])(CC2)C3)CC1	REAL300004312956	0	53	0.0	-79.67	359.84	9.85	-69.82
CC(C)(C)[N@H+]1CCCN(C(=O)C23CCC(C(=O)[O-])(CC2)C3)CC1	REAL300004312956	1	53	0.0	-79.66	359.82	9.83	-69.83
CC(C)(C)[N@@H+]1CCCN(C(=O)C23CCC(C(=O)[O-])(CC2)CC3)CC1	REAL300004312957	0	56	0.0	-73.29	366.57	10.03	-63.26
CC(C)(C)[N@H+]1CCCN(C(=O)C23CCC(C(=O)[O-])(CC2)CC3)CC1	REAL300004312957	1	56	0.0	-73.49	368.34	10.07	-63.42
CC(C)(C)[N@@H+]1CCCN(C(=O)C2=CC=NC3=C(C(=O)[O-])C=NN32)CC1	REAL300004312958	0	48	0.0	-82.03	361.97	8.45	-73.58
CC(C)(C)[N@H+]1CCCN(C(=O)C2=CC=NC3=C(C(=O)[O-])C=NN32)CC1	REAL300004312958	1	48	0.0	-69.03	346.29	9.13	-59.90
CC(C)(C)[N@@H+]1CCCN(C(=O)C2=C(CC(=O)[O-])C3=CC=CC=C3N2)CC1	REAL300004312959	0	53	0.0	-81.99	379.51	10.79	-71.20
CC(C)(C)[N@H+]1CCCN(C(=O)C2=C(CC(=O)[O-])C3=CC=CC=C3N2)CC1	REAL300004312959	1	53	0.0	-84.79	378.39	10.90	-73.89
CC(C)(C)[N@@H+]1CCCN(C(=O)CC2CCCC3=CC=C(C(=O)[O-])C=C32)CC1	REAL300004312960	0	59	0.0	-65.18	412.57	12.69	-52.49
CC(C)(C)[N@H+]1CCCN(C(=O)CC2CCCC3=CC=C(C(=O)[O-])C=C32)CC1	REAL300004312960	1	59	0.0	-68.76	412.31	12.69	-56.07
CC1=C(C(=O)N2CCC[N@@H+](C(C)(C)C)CC2)C=C(C(=O)[O-])O1	REAL300004312961	0	46	0.0	-59.53	329.20	8.45	-51.08
CC1=C(C(=O)N2CCC[N@H+](C(C)(C)C)CC2)C=C(C(=O)[O-])O1	REAL300004312961	1	46	0.0	-58.96	328.08	8.40	-50.56
CC1=C(C(=O)[O-])OC(C(=O)N2CCC[N@@H+](C(C)(C)C)CC2)=C1	REAL300004312962	0	46	0.0	-52.84	334.55	8.79	-44.05
CC1=C(C(=O)[O-])OC(C(=O)N2CCC[N@H+](C(C)(C)C)CC2)=C1	REAL300004312962	1	46	0.0	-52.05	333.45	8.78	-43.27
CC(C)(C)[N@@H+]1CCCN(C(=O)CN2C=C(C(=O)[O-])C=N2)CC1	REAL300004312963	0	46	0.0	-78.64	340.47	7.87	-70.77
CC(C)(C)[N@H+]1CCCN(C(=O)CN2C=C(C(=O)[O-])C=N2)CC1	REAL300004312963	1	46	0.0	-78.54	340.55	7.85	-70.69
CC(C)(C)[N@@H+]1CCCN(C(=O)C2=CC=C(C=CC(=O)[O-])O2)CC1	REAL300004312964	0	47	0.0	-57.88	349.74	9.43	-48.45
CC(C)(C)[N@H+]1CCCN(C(=O)C2=CC=C(C=CC(=O)[O-])O2)CC1	REAL300004312964	1	47	0.0	-57.28	348.63	9.40	-47.88
CC(C)(C)[N@@H+]1CCCN(C(=O)C2(C(=O)[O-])CC3(CCC3)C2)CC1	REAL300004312965	0	53	0.0	-56.41	364.41	10.14	-46.27
CC(C)(C)[N@H+]1CCCN(C(=O)C2(C(=O)[O-])CC3(CCC3)C2)CC1	REAL300004312965	1	53	0.0	-49.69	361.11	10.01	-39.68
CC(C)(C)[N@@H+]1CCCN(C(=O)C2=CC=C(OCC(=O)[O-])C=C2)CC1	REAL300004312966	0	50	0.0	-73.45	357.27	9.48	-63.97
CC(C)(C)[N@H+]1CCCN(C(=O)C2=CC=C(OCC(=O)[O-])C=C2)CC1	REAL300004312966	1	50	0.0	-73.49	357.31	9.50	-63.99
CC(C)(C)[N@@H+]1CCCN(C(=O)C2CC(C(=O)[O-])=NN2C2=CC=CC=C2)CC1	REAL300004312967	0	55	0.0	-75.23	399.74	10.22	-65.01
CC(C)(C)[N@H+]1CCCN(C(=O)C2CC(C(=O)[O-])=NN2C2=CC=CC=C2)CC1	REAL300004312967	1	55	0.0	-74.63	398.68	10.19	-64.44
CC(C)(C)[N@@H+]1CCCN(C(=O)CCSCC(=O)[O-])CC1	REAL300004312968	0	46	0.0	-67.15	343.69	9.00	-58.15
CC(C)(C)[N@H+]1CCCN(C(=O)CCSCC(=O)[O-])CC1	REAL300004312968	1	46	0.0	-67.17	343.70	8.99	-58.18
CC(C)(C)[N@@H+]1CCCN(C(=O)C2=CC=C(C(=O)[O-])C=N2)CC1	REAL300004312969	0	45	0.0	-58.48	326.39	8.76	-49.72
CC(C)(C)[N@H+]1CCCN(C(=O)C2=CC=C(C(=O)[O-])C=N2)CC1	REAL300004312969	1	45	0.0	-58.59	325.69	8.91	-49.68
CN1N=C(C(=O)[O-])C=C1C(=O)N1CCC[N@@H+](C(C)(C)C)CC1	REAL300004312970	0	46	0.0	-68.97	332.96	7.12	-61.85
CN1N=C(C(=O)[O-])C=C1C(=O)N1CCC[N@H+](C(C)(C)C)CC1	REAL300004312970	1	46	0.0	-68.89	331.84	7.08	-61.81
C[C@@H]1C[C@H](C(=O)N2CCC[N@@H+](C(C)(C)C)CC2)O[C@H]1C(=O)[O-]	REAL300004312971	0	50	0.0	-74.63	352.30	9.11	-65.52
C[C@@H]1C[C@H](C(=O)N2CCC[N@H+](C(C)(C)C)CC2)O[C@H]1C(=O)[O-]	REAL300004312971	1	50	0.0	-78.11	352.71	9.13	-68.98
CC(C)(C)[N@@H+]1CCCN(C(=O)C2=CC=C(CC(=O)[O-])C=C2)CC1	REAL300004312972	0	49	0.0	-69.00	348.86	10.00	-59.00
CC(C)(C)[N@H+]1CCCN(C(=O)C2=CC=C(CC(=O)[O-])C=C2)CC1	REAL300004312972	1	49	0.0	-70.73	348.47	9.98	-60.75
CC(C)(C)[N@@H+]1CCCN(C(=O)C2=CC=C(C=CC(=O)[O-])C=C2)CC1	REAL300004312973	0	50	0.0	-74.72	358.37	10.48	-64.24
CC(C)(C)[N@H+]1CCCN(C(=O)C2=CC=C(C=CC(=O)[O-])C=C2)CC1	REAL300004312973	1	50	0.0	-74.75	358.39	10.49	-64.26
CC(C)(C)[N@@H+]1CCCN(C(=O)C=CC2=CC(C(=O)[O-])=CO2)CC1	REAL300004312974	0	47	0.0	-73.15	351.98	9.22	-63.93
CC(C)(C)[N@H+]1CCCN(C(=O)C=CC2=CC(C(=O)[O-])=CO2)CC1	REAL300004312974	1	47	0.0	-73.38	351.96	9.22	-64.16
CC(C)(C)[N@@H+]1CCCN(C(=O)C2=CC=CC=C2CCC(=O)[O-])CC1	REAL300004312975	0	52	0.0	-63.53	367.01	10.72	-52.81
CC(C)(C)[N@H+]1CCCN(C(=O)C2=CC=CC=C2CCC(=O)[O-])CC1	REAL300004312975	1	52	0.0	-70.38	370.12	10.92	-59.46
CC(C)(C)[N@@H+]1CCCN(C(=O)COCC2=C(C(=O)[O-])N=CO2)CC1	REAL300004312976	0	49	0.0	-76.69	366.63	5.58	-71.11
CC(C)(C)[N@H+]1CCCN(C(=O)COCC2=C(C(=O)[O-])N=CO2)CC1	REAL300004312976	1	49	0.0	-80.64	366.63	5.57	-75.07
CC(C)(C)[N@@H+]1CCCN(C(=O)C=CC2=CC=C(C(=O)[O-])O2)CC1	REAL300004312977	0	47	0.0	-63.71	353.56	9.56	-54.15
CC(C)(C)[N@H+]1CCCN(C(=O)C=CC2=CC=C(C(=O)[O-])O2)CC1	REAL300004312977	1	47	0.0	-63.98	353.50	9.57	-54.41
CC1=CC=C(C(=O)N2CCC[N@@H+](C(C)(C)C)CC2)C=C1C(=O)[O-]	REAL300004312978	0	49	0.0	-73.76	349.17	9.93	-63.83
CC1=CC=C(C(=O)N2CCC[N@H+](C(C)(C)C)CC2)C=C1C(=O)[O-]	REAL300004312978	1	49	0.0	-86.50	342.68	9.72	-76.78
CC(C)(C)[N@@H+]1CCCN(C(=O)C2=CN=CC(C(=O)[O-])=C2)CC1	REAL300004312979	0	45	0.0	-75.96	321.77	7.33	-68.63
CC(C)(C)[N@H+]1CCCN(C(=O)C2=CN=CC(C(=O)[O-])=C2)CC1	REAL300004312979	1	45	0.0	-75.89	321.82	7.31	-68.58
CC1=NC=C(C(=O)[O-])C=C1C(=O)N1CCC[N@@H+](C(C)(C)C)CC1	REAL300004312980	0	48	0.0	-62.27	346.55	8.26	-54.01
CC1=NC=C(C(=O)[O-])C=C1C(=O)N1CCC[N@H+](C(C)(C)C)CC1	REAL300004312980	1	48	0.0	-61.26	347.20	8.22	-53.04
CC(C)(C)[N@@H+]1CCCN(C(=O)CN2C=CC(C(=O)[O-])=N2)CC1	REAL300004312981	0	46	0.0	-90.95	339.94	7.92	-83.03
CC(C)(C)[N@H+]1CCCN(C(=O)CN2C=CC(C(=O)[O-])=N2)CC1	REAL300004312981	1	46	0.0	-87.26	339.94	7.91	-79.35
CC(C)(C)[N@@H+]1CCCN(C(=O)CCCN2C=CC(C(=O)[O-])=N2)CC1	REAL300004312982	0	52	0.0	-90.41	383.56	9.35	-81.06
CC(C)(C)[N@H+]1CCCN(C(=O)CCCN2C=CC(C(=O)[O-])=N2)CC1	REAL300004312982	1	52	0.0	-87.81	383.48	9.32	-78.49
CC(C)(C)[N@@H+]1CCCN(C(=O)[C@H]2CC[C@@H](CCC(=O)[O-])O2)CC1	REAL300004312983	0	53	0.0	-78.15	374.55	9.60	-68.55
CC(C)(C)[N@H+]1CCCN(C(=O)[C@H]2CC[C@@H](CCC(=O)[O-])O2)CC1	REAL300004312983	1	53	0.0	-79.14	370.69	9.46	-69.68
CC(C)(C)[N@@H+]1CCCN(C(=O)CC[C@@H]2C[C@H](C(=O)[O-])CO2)CC1	REAL300004312984	0	53	0.0	-70.53	376.35	8.61	-61.92
CC(C)(C)[N@H+]1CCCN(C(=O)CC[C@@H]2C[C@H](C(=O)[O-])CO2)CC1	REAL300004312984	1	53	0.0	-69.04	376.58	8.59	-60.45
CC1=C(C(=O)N2CCC[N@@H+](C(C)(C)C)CC2)OC(C(=O)[O-])=C1	REAL300004312985	0	46	0.0	-53.04	334.34	8.88	-44.16
CC1=C(C(=O)N2CCC[N@H+](C(C)(C)C)CC2)OC(C(=O)[O-])=C1	REAL300004312985	1	46	0.0	-52.25	333.51	8.87	-43.38
CC(C)(C)[N@@H+]1CCCN(C(=O)[C@@H]2C3C=CC(CC3)[C@@H]2C(=O)[O-])CC1	REAL300004312986	0	54	0.0	-59.22	360.27	11.00	-48.22
CC(C)(C)[N@H+]1CCCN(C(=O)[C@@H]2C3C=CC(CC3)[C@@H]2C(=O)[O-])CC1	REAL300004312986	1	54	0.0	-67.39	362.84	10.99	-56.40
CC(C)(C)[N@@H+]1CCCN(C(=O)[C@H]2CCCC[C@H]2C(=O)[O-])CC1	REAL300004312987	0	52	0.0	-67.15	342.40	10.18	-56.97
CC(C)(C)[N@H+]1CCCN(C(=O)[C@H]2CCCC[C@H]2C(=O)[O-])CC1	REAL300004312987	1	52	0.0	-73.23	341.97	10.15	-63.08
CC(C)(C)[N@@H+]1CCCN(C(=O)CN2CCCC(C(=O)[O-])C2)CC1	REAL300004312988	1	54	0.0	-69.31	374.07	7.81	-61.50
CC(C)(C)[N@H+]1CCCN(C(=O)CN2CCCC(C(=O)[O-])C2)CC1	REAL300004312988	1	54	0.0	-67.28	373.76	7.80	-59.48
CC(C)(C)[N@@H+]1CCCN(C(=O)C2(C(=O)[O-])CC2C2=CC=CC=C2)CC1	REAL300004312989	0	53	0.0	-59.80	380.41	11.27	-48.53
CC(C)(C)[N@H+]1CCCN(C(=O)C2(C(=O)[O-])CC2C2=CC=CC=C2)CC1	REAL300004312989	1	53	0.0	-52.66	371.32	11.03	-41.63
CC(C)(C)[N@@H+]1CCCN(C(=O)C2=C(CC(=O)[O-])C3=CC=CC=C3N2)CC1	REAL300004312990	0	53	0.0	-81.99	379.51	10.79	-71.20
CC(C)(C)[N@H+]1CCCN(C(=O)C2=C(CC(=O)[O-])C3=CC=CC=C3N2)CC1	REAL300004312990	1	53	0.0	-84.79	378.39	10.90	-73.89
CC(C)(C)[N@@H+]1CCCN(C(=O)CN2C=C(C(=O)[O-])C3=CC=CC=C32)CC1	REAL300004312991	0	53	0.0	-92.25	391.89	11.88	-80.37
CC(C)(C)[N@H+]1CCCN(C(=O)CN2C=C(C(=O)[O-])C3=CC=CC=C32)CC1	REAL300004312991	1	53	0.0	-88.02	391.84	11.83	-76.19
CC(C)(C)[N@@H+]1CCCN(C(=O)C2CC3(CC3C(=O)[O-])C2)CC1	REAL300004312992	0	50	0.0	-60.21	354.75	10.06	-50.15
CC(C)(C)[N@H+]1CCCN(C(=O)C2CC3(CC3C(=O)[O-])C2)CC1	REAL300004312992	1	50	0.0	-70.26	356.15	10.12	-60.14
CC(C)[C@@]1(C(=O)[O-])C[C@@H]1C(=O)N1CCC[N@@H+](C(C)(C)C)CC1	REAL300004312993	0	52	0.0	-55.42	355.20	10.31	-45.11
CC(C)[C@@]1(C(=O)[O-])C[C@@H]1C(=O)N1CCC[N@H+](C(C)(C)C)CC1	REAL300004312993	1	52	0.0	-75.53	363.53	10.92	-64.61
CC1=CC=C(C(=O)[O-])C=C1C(=O)N1CCC[N@@H+](C(C)(C)C)CC1	REAL300004312994	0	49	0.0	-64.65	351.73	10.10	-54.55
CC1=CC=C(C(=O)[O-])C=C1C(=O)N1CCC[N@H+](C(C)(C)C)CC1	REAL300004312994	1	49	0.0	-63.61	351.70	10.02	-53.59
CC(C)(C)[N@@H+]1CCCN(C(=O)C2=C(C(=O)[O-])SC=C2)CC1	REAL300004312995	0	43	0.0	-67.14	321.50	9.34	-57.80
CC(C)(C)[N@H+]1CCCN(C(=O)C2=C(C(=O)[O-])SC=C2)CC1	REAL300004312995	1	43	0.0	-68.17	321.54	9.36	-58.81
CC1=C(C(=O)[O-])C=NC=C1C(=O)N1CCC[N@@H+](C(C)(C)C)CC1	REAL300004312996	0	48	0.0	-66.11	341.31	8.07	-58.04
CC1=C(C(=O)[O-])C=NC=C1C(=O)N1CCC[N@H+](C(C)(C)C)CC1	REAL300004312996	1	48	0.0	-67.25	341.44	8.07	-59.18
CC1=CC(C(=O)[O-])=CC=C1C(=O)N1CCC[N@@H+](C(C)(C)C)CC1	REAL300004312997	0	49	0.0	-70.02	351.28	10.07	-59.95
CC1=CC(C(=O)[O-])=CC=C1C(=O)N1CCC[N@H+](C(C)(C)C)CC1	REAL300004312997	1	49	0.0	-69.78	352.34	10.03	-59.75
CC(C)(C)[N@@H+]1CCCN(C(=O)C2=CC=C(C(=O)[O-])C=C2Cl)CC1	REAL300004312998	0	46	0.0	-71.46	339.66	9.71	-61.75
CC(C)(C)[N@H+]1CCCN(C(=O)C2=CC=C(C(=O)[O-])C=C2Cl)CC1	REAL300004312998	1	46	0.0	-71.51	339.48	9.69	-61.82
CC(C)(C)[N@@H+]1CCCN(C(=O)C2CC3(CC(C(=O)[O-])C3)C2)CC1	REAL300004312999	0	53	0.0	-72.94	374.30	10.60	-62.34
CC(C)(C)[N@H+]1CCCN(C(=O)C2CC3(CC(C(=O)[O-])C3)C2)CC1	REAL300004312999	1	53	0.0	-72.80	374.37	10.62	-62.18
COC1=CC(C(=O)[O-])=NC(C(=O)N2CCC[N@@H+](C(C)(C)C)CC2)=C1	REAL300004313000	0	49	0.0	-44.21	357.06	7.98	-36.23
COC1=CC(C(=O)[O-])=NC(C(=O)N2CCC[N@H+](C(C)(C)C)CC2)=C1	REAL300004313000	1	49	0.0	-44.12	356.35	8.05	-36.07
CN1C(C(=O)[O-])=CC=C1C(=O)N1CCC[N@@H+](C(C)(C)C)CC1	REAL300004313001	0	47	0.0	-69.96	332.55	8.64	-61.32
CN1C(C(=O)[O-])=CC=C1C(=O)N1CCC[N@H+](C(C)(C)C)CC1	REAL300004313001	1	47	0.0	-70.25	332.59	8.59	-61.66
CC(C)(C)[N@@H+]1CCCN(C(=O)C2=CC=C(CCC(=O)[O-])C=C2)CC1	REAL300004313002	0	52	0.0	-73.01	369.84	10.77	-62.24
CC(C)(C)[N@H+]1CCCN(C(=O)C2=CC=C(CCC(=O)[O-])C=C2)CC1	REAL300004313002	1	52	0.0	-73.28	369.87	10.79	-62.49
CC1=NNC(C(=O)N2CCC[N@@H+](C(C)(C)C)CC2)=C1C(=O)[O-]	REAL300004313003	0	46	0.0	-60.72	335.25	6.31	-54.41
CC1=NNC(C(=O)N2CCC[N@H+](C(C)(C)C)CC2)=C1C(=O)[O-]	REAL300004313003	1	46	0.0	-78.34	321.82	7.72	-70.62
CC1=C(C(=O)[O-])C(C(=O)N2CCC[N@@H+](C(C)(C)C)CC2)=NN1	REAL300004313003	1	46	0.0	-76.86	327.07	8.05	-68.81
CC1=C(C(=O)[O-])C(C(=O)N2CCC[N@H+](C(C)(C)C)CC2)=NN1	REAL300004313003	1	46	0.0	-76.79	327.06	8.03	-68.76
CC(C)(C)[N@@H+]1CCCN(C(=O)C2CC3(C2)C(C(=O)[O-])C3(F)F)CC1	REAL300004313004	0	50	0.0	-54.57	360.11	10.00	-44.57
CC(C)(C)[N@H+]1CCCN(C(=O)C2CC3(C2)C(C(=O)[O-])C3(F)F)CC1	REAL300004313004	1	50	0.0	-67.67	367.46	10.22	-57.45
CC(C)(C)[N@@H+]1CCCN(C(=O)C2=CSC(C(=O)[O-])=N2)CC1	REAL300004313005	0	42	0.0	-45.91	319.24	7.59	-38.32
CC(C)(C)[N@H+]1CCCN(C(=O)C2=CSC(C(=O)[O-])=N2)CC1	REAL300004313005	1	42	0.0	-45.59	318.41	7.72	-37.87
CC1=C(C(=O)N2CCC[N@@H+](C(C)(C)C)CC2)C=C(C(=O)[O-])S1	REAL300004313006	0	46	0.0	-64.03	344.21	9.28	-54.75
CC1=C(C(=O)N2CCC[N@H+](C(C)(C)C)CC2)C=C(C(=O)[O-])S1	REAL300004313006	1	46	0.0	-62.88	344.19	9.26	-53.62
CC(C)(C)[N@@H+]1CCCN(C(=O)C2=CC3=C(SC(C(=O)[O-])=C3)S2)CC1	REAL300004313007	0	46	0.0	-78.62	355.84	9.73	-68.89
CC(C)(C)[N@H+]1CCCN(C(=O)C2=CC3=C(SC(C(=O)[O-])=C3)S2)CC1	REAL300004313007	1	46	0.0	-79.01	354.35	9.60	-69.41
COC1=CC(C(=O)[O-])=C(Cl)C(C(=O)N2CCC[N@@H+](C(C)(C)C)CC2)=C1	REAL300004313008	0	50	0.0	-77.96	364.82	8.89	-69.07
COC1=CC(C(=O)[O-])=C(Cl)C(C(=O)N2CCC[N@H+](C(C)(C)C)CC2)=C1	REAL300004313008	1	50	0.0	-67.97	375.12	9.10	-58.87
CC1=C(C(=O)[O-])C=CC(F)=C1C(=O)N1CCC[N@@H+](C(C)(C)C)CC1	REAL300004313009	0	49	0.0	-62.48	354.36	10.05	-52.43
CC1=C(C(=O)[O-])C=CC(F)=C1C(=O)N1CCC[N@H+](C(C)(C)C)CC1	REAL300004313009	1	49	0.0	-63.40	358.02	10.02	-53.38
CC(C)(C)[N@@H+]1CCCN(C(=O)C2=CC3=C(C(=O)[O-])C=CC=C3S2)CC1	REAL300004313010	0	49	0.0	-89.34	359.76	10.34	-79.00
CC(C)(C)[N@H+]1CCCN(C(=O)C2=CC3=C(C(=O)[O-])C=CC=C3S2)CC1	REAL300004313010	1	49	0.0	-88.58	361.15	10.42	-78.16
CC(C)(C)[N@@H+]1CCCN(C(=O)CCC2=CC=CN=C2C(=O)[O-])CC1	REAL300004313011	0	51	0.0	-64.32	366.88	9.28	-55.04
CC(C)(C)[N@H+]1CCCN(C(=O)CCC2=CC=CN=C2C(=O)[O-])CC1	REAL300004313011	1	51	0.0	-66.32	367.62	9.28	-57.04
CC(C)(C)[N@@H+]1CCCN(C(=O)C23CC(C(=O)[O-])(C2)CO3)CC1	REAL300004313012	0	48	0.0	-64.81	338.36	7.78	-57.03
CC(C)(C)[N@H+]1CCCN(C(=O)C23CC(C(=O)[O-])(C2)CO3)CC1	REAL300004313012	1	48	0.0	-64.43	336.17	7.45	-56.98
CC(C)(C)[N@@H+]1CCCN(C(=O)/C=C/C2=CC=C(C(=O)[O-])C=C2)CC1	REAL300004313013	0	50	0.0	-76.96	367.44	10.98	-65.98
CC(C)(C)[N@H+]1CCCN(C(=O)/C=C/C2=CC=C(C(=O)[O-])C=C2)CC1	REAL300004313013	1	50	0.0	-77.21	367.56	10.97	-66.24
CC(C)(C)[N@@H+]1CCCN(C(=O)C2(C(=O)[O-])CC3(CCC3)C2)CC1	REAL300004313014	0	53	0.0	-56.41	364.41	10.14	-46.27
CC(C)(C)[N@H+]1CCCN(C(=O)C2(C(=O)[O-])CC3(CCC3)C2)CC1	REAL300004313014	1	53	0.0	-49.69	361.11	10.01	-39.68
CN1N=CC(C(=O)[O-])=C1C(=O)N1CCC[N@@H+](C(C)(C)C)CC1	REAL300004313015	0	46	0.0	-72.49	338.05	7.07	-65.42
CN1N=CC(C(=O)[O-])=C1C(=O)N1CCC[N@H+](C(C)(C)C)CC1	REAL300004313015	1	46	0.0	-62.62	339.66	7.04	-55.58
CC(C)(C)[N@@H+]1CCCN(C(=O)C2=CC3=C(N2)C(C(=O)[O-])=CS3)CC1	REAL300004313016	0	47	0.0	-61.81	355.42	9.03	-52.78
CC(C)(C)[N@H+]1CCCN(C(=O)C2=CC3=C(N2)C(C(=O)[O-])=CS3)CC1	REAL300004313016	1	47	0.0	-55.42	351.19	9.20	-46.22
CC(C)(C)[N@@H+]1CCCN(C(=O)C2=CC3=C(C=C(C(=O)[O-])S3)N2)CC1	REAL300004313017	0	47	0.0	-73.25	352.34	9.26	-63.99
CC(C)(C)[N@H+]1CCCN(C(=O)C2=CC3=C(C=C(C(=O)[O-])S3)N2)CC1	REAL300004313017	1	47	0.0	-73.12	351.38	9.33	-63.79
CC(C)(C)[N@@H+]1CCCN(C(=O)C2=CC3=C(N2)C(C(=O)[O-])=CO3)CC1	REAL300004313018	0	47	0.0	-58.68	343.46	8.25	-50.43
CC(C)(C)[N@H+]1CCCN(C(=O)C2=CC3=C(N2)C(C(=O)[O-])=CO3)CC1	REAL300004313018	1	47	0.0	-58.29	342.54	8.34	-49.95
CC1=C(C(=O)[O-])C=CC=C1C(=O)N1CCC[N@@H+](C(C)(C)C)CC1	REAL300004313019	0	49	0.0	-72.50	346.28	9.96	-62.54
CC1=C(C(=O)[O-])C=CC=C1C(=O)N1CCC[N@H+](C(C)(C)C)CC1	REAL300004313019	1	49	0.0	-71.89	345.85	9.88	-62.01
CC(C)(C)[N@@H+]1CCCN(C(=O)C=CC2=CC=C(C(=O)[O-])N=C2)CC1	REAL300004313020	0	49	0.0	-77.09	363.25	9.18	-67.91
CC(C)(C)[N@H+]1CCCN(C(=O)C=CC2=CC=C(C(=O)[O-])N=C2)CC1	REAL300004313020	1	49	0.0	-77.15	363.34	9.19	-67.96
CC(C)(C)[N@@H+]1CCCN(C(=O)C2=CC(C(=O)[O-])=CS2)CC1	REAL300004313021	0	43	0.0	-83.50	319.12	8.15	-75.35
CC(C)(C)[N@H+]1CCCN(C(=O)C2=CC(C(=O)[O-])=CS2)CC1	REAL300004313021	1	43	0.0	-83.98	317.82	8.07	-75.91
CC(C)(C)[N@@H+]1CCCN(C(=O)[C@@H]2[C@H]3CC[C@H](O3)[C@@H]2C(=O)[O-])CC1	REAL300004313022	0	51	0.0	-64.10	350.97	7.93	-56.17
CC(C)(C)[N@H+]1CCCN(C(=O)[C@@H]2[C@H]3CC[C@H](O3)[C@@H]2C(=O)[O-])CC1	REAL300004313022	1	51	0.0	-55.23	345.82	8.57	-46.66
CC(C)(C)[N@@H+]1CCCN(C(=O)C2=CC=CC3=C(C(=O)[O-])C=CC=C23)CC1	REAL300004313023	0	52	0.0	-73.98	372.13	11.48	-62.50
CC(C)(C)[N@H+]1CCCN(C(=O)C2=CC=CC3=C(C(=O)[O-])C=CC=C23)CC1	REAL300004313023	1	52	0.0	-74.55	371.66	11.47	-63.08
CC(C)[C@]1(C(=O)N2CCC[N@@H+](C(C)(C)C)CC2)C[C@H]1C(=O)[O-]	REAL300004313024	0	52	0.0	-47.91	349.23	9.23	-38.68
CC(C)[C@]1(C(=O)N2CCC[N@H+](C(C)(C)C)CC2)C[C@H]1C(=O)[O-]	REAL300004313024	1	52	0.0	-59.60	354.59	9.42	-50.18
CC1=CC(C(=O)[O-])=CC=C1CC(=O)N1CCC[N@@H+](C(C)(C)C)CC1	REAL300004313025	0	52	0.0	-83.88	375.17	10.94	-72.94
CC1=CC(C(=O)[O-])=CC=C1CC(=O)N1CCC[N@H+](C(C)(C)C)CC1	REAL300004313025	1	52	0.0	-83.17	375.15	10.93	-72.24
CC(C)(C)[N@@H+]1CCCN(C(=O)CC2=CC(C(=O)[O-])=CS2)CC1	REAL300004313026	0	46	0.0	-76.27	350.07	9.62	-66.65
CC(C)(C)[N@H+]1CCCN(C(=O)CC2=CC(C(=O)[O-])=CS2)CC1	REAL300004313026	1	46	0.0	-79.84	350.04	9.58	-70.26
CC(C)(C)[N@@H+]1CCCN(C(=O)CC2=CC=C(C(=O)[O-])C(F)=C2)CC1	REAL300004313027	0	49	0.0	-85.08	362.99	10.49	-74.59
CC(C)(C)[N@H+]1CCCN(C(=O)CC2=CC=C(C(=O)[O-])C(F)=C2)CC1	REAL300004313027	1	49	0.0	-85.06	363.07	10.50	-74.56
CC(C)(C)[N@@H+]1CCCN(C(=O)C2=C3CCCCC3=C(C(=O)[O-])S2)CC1	REAL300004313028	0	53	0.0	-64.15	376.42	10.70	-53.45
CC(C)(C)[N@H+]1CCCN(C(=O)C2=C3CCCCC3=C(C(=O)[O-])S2)CC1	REAL300004313028	1	53	0.0	-64.23	375.40	10.72	-53.51
CC(C)(C)[N@@H+]1CCCN(C(=O)C23CCC(C(=O)[O-])(CC2)CC3)CC1	REAL300004313029	0	56	0.0	-73.29	366.57	10.03	-63.26
CC(C)(C)[N@H+]1CCCN(C(=O)C23CCC(C(=O)[O-])(CC2)CC3)CC1	REAL300004313029	1	56	0.0	-73.49	368.34	10.07	-63.42
CC(NC(=O)C1=CC=C(C(=O)[O-])C=C1)C1=CC(F)=CC=C1N1CC[NH+](C)CC1	REAL300004313030	0	52	0.0	-78.30	411.25	9.82	-68.48
CC(NC(=O)C1=CC=CC(C(=O)[O-])=C1)C1=CC(F)=CC=C1N1CC[NH+](C)CC1	REAL300004313031	0	52	0.0	-82.38	411.28	9.83	-72.55
CC(NC(=O)C1=CC=C(C(=O)[O-])S1)C1=CC(F)=CC=C1N1CC[NH+](C)CC1	REAL300004313032	0	49	0.0	-75.66	405.59	8.99	-66.67
CC(NC(=O)C1=CC=CC(C(=O)[O-])=N1)C1=CC(F)=CC=C1N1CC[NH+](C)CC1	REAL300004313033	0	51	0.0	-79.56	410.62	8.17	-71.39
CC(NC(=O)C1=CC=NC(C(=O)[O-])=C1)C1=CC(F)=CC=C1N1CC[NH+](C)CC1	REAL300004313034	0	51	0.0	-84.53	407.37	8.06	-76.47
CC(NC(=O)C1=CC=C(C(=O)[O-])O1)C1=CC(F)=CC=C1N1CC[NH+](C)CC1	REAL300004313035	0	49	0.0	-74.76	398.94	8.29	-66.47
CC(NC(=O)CC1=CC=CC(C(=O)[O-])=C1)C1=CC(F)=CC=C1N1CC[NH+](C)CC1	REAL300004313036	0	55	0.0	-80.53	437.18	10.55	-69.98
CC(NC(=O)C1(C(=O)[O-])CC1)C1=CC(F)=CC=C1N1CC[NH+](C)CC1	REAL300004313037	0	49	0.0	-72.63	385.13	8.45	-64.18
CC(NC(=O)C1(C(=O)[O-])CC1)C1=CC(F)=CC=C1N1CC[NH+](C)CC1	REAL300004313038	0	49	0.0	-72.63	385.13	8.45	-64.18
CC(NC(=O)C1CCCC(C(=O)[O-])C1)C1=CC(F)=CC=C1N1CC[NH+](C)CC1	REAL300004313039	0	58	0.0	-79.09	432.10	9.98	-69.11
CC(NC(=O)C1=CC=C(C(=O)[O-])N=C1)C1=CC(F)=CC=C1N1CC[NH+](C)CC1	REAL300004313040	0	51	0.0	-79.40	408.38	8.11	-71.29
CC(NC(=O)C1=CC=C(C(=O)[O-])C=N1)C1=CC(F)=CC=C1N1CC[NH+](C)CC1	REAL300004313041	0	51	0.0	-73.21	408.66	8.09	-65.12
CC(NC(=O)CC(C)(C)CC(=O)[O-])C1=CC(F)=CC=C1N1CC[NH+](C)CC1	REAL300004313042	0	57	0.0	-74.07	421.66	9.31	-64.76
CC(NC(=O)C1=CN=C(C(=O)[O-])C=N1)C1=CC(F)=CC=C1N1CC[NH+](C)CC1	REAL300004313043	0	50	0.0	-74.35	404.28	6.23	-68.12
CC(NC(=O)[C@H]1CC[C@H](C(=O)[O-])CC1)C1=CC(F)=CC=C1N1CC[NH+](C)CC1	REAL300004313044	0	58	0.0	-76.64	437.31	10.11	-66.53
CC(NC(=O)C1CCC(C(=O)[O-])CC1)C1=CC(F)=CC=C1N1CC[NH+](C)CC1	REAL300004313045	0	58	0.0	-77.27	438.63	10.13	-67.14
CC(NC(=O)CC1=CC=C(C(=O)[O-])C=C1)C1=CC(F)=CC=C1N1CC[NH+](C)CC1	REAL300004313046	0	55	0.0	-83.39	435.95	10.50	-72.89
CC(NC(=O)CN1C=C(C(=O)[O-])N=N1)C1=CC(F)=CC=C1N1CC[NH+](C)CC1	REAL300004313047	0	51	0.0	-84.24	414.32	6.54	-77.70
CC(NC(=O)C1=CC=C(C(=O)[O-])C=C1)C1=CC(F)=CC=C1N1CC[NH+](C)CC1	REAL300004313048	0	52	0.0	-78.30	411.25	9.82	-68.48
CC(NC(=O)[C@H]1CC[C@@H](C(=O)[O-])C1)C1=CC(F)=CC=C1N1CC[NH+](C)CC1	REAL300004313049	0	55	0.0	-79.98	420.97	9.45	-70.53
CC(NC(=O)C1=CC=CC(CC(=O)[O-])=C1)C1=CC(F)=CC=C1N1CC[NH+](C)CC1	REAL300004313050	0	55	0.0	-77.03	434.69	10.66	-66.37
CC(NC(=O)C1=C(CC(=O)[O-])OC=C1)C1=CC(F)=CC=C1N1CC[NH+](C)CC1	REAL300004313051	0	52	0.0	-78.74	413.71	8.73	-70.01
CC(NC(=O)C1=CC(C(=O)[O-])=CC=N1)C1=CC(F)=CC=C1N1CC[NH+](C)CC1	REAL300004313052	0	51	0.0	-75.33	408.85	8.11	-67.22
CC(NC(=O)C12CC(C(=O)[O-])(C1)C2)C1=CC(F)=CC=C1N1CC[NH+](C)CC1	REAL300004313053	0	53	0.0	-77.06	414.69	9.38	-67.68
CC(NC(=O)C1(C(=O)[O-])CCC1)C1=CC(F)=CC=C1N1CC[NH+](C)CC1	REAL300004313054	0	52	0.0	-72.95	398.05	8.92	-64.03
CC(NC(=O)C(C)(C)C(=O)[O-])C1=CC(F)=CC=C1N1CC[NH+](C)CC1	REAL300004313055	0	51	0.0	-77.35	392.39	9.09	-68.26
CC(NC(=O)CC(C)(C)CC(=O)[O-])C1=CC(F)=CC=C1N1CC[NH+](C)CC1	REAL300004313056	0	57	0.0	-74.07	421.66	9.31	-64.76
CC(NC(=O)CCCC(=O)[O-])C1=CC(F)=CC=C1N1CC[NH+](C)CC1	REAL300004313057	0	51	0.0	-76.79	399.31	8.49	-68.30
CC(CC(=O)[O-])CC(=O)NC(C)C1=CC(F)=CC=C1N1CC[NH+](C)CC1	REAL300004313058	0	54	0.0	-75.96	411.91	8.93	-67.03
CC(NC(=O)C1=NOC(C(=O)[O-])=C1)C1=CC(F)=CC=C1N1CC[NH+](C)CC1	REAL300004313059	0	48	0.0	-69.85	392.16	7.40	-62.45
CC(NC(=O)C1(C(=O)[O-])CCCC1)C1=CC(F)=CC=C1N1CC[NH+](C)CC1	REAL300004313060	0	55	0.0	-74.09	416.67	9.54	-64.55
CC1=C(C(=O)NC(C)C2=CC(F)=CC=C2N2CC[NH+](C)CC2)C=C(C(=O)[O-])O1	REAL300004313061	0	52	0.0	-77.39	415.64	9.04	-68.35
CC1=C(C(=O)[O-])OC(C(=O)NC(C)C2=CC(F)=CC=C2N2CC[NH+](C)CC2)=C1	REAL300004313062	0	52	0.0	-75.87	415.61	8.79	-67.08
CC(NC(=O)CN1C=C(C(=O)[O-])C=N1)C1=CC(F)=CC=C1N1CC[NH+](C)CC1	REAL300004313063	0	52	0.0	-81.20	419.25	8.03	-73.17
CC(NC(=O)CCSCC(=O)[O-])C1=CC(F)=CC=C1N1CC[NH+](C)CC1	REAL300004313064	0	52	0.0	-74.75	422.34	9.08	-65.67
CC(NC(=O)C1=CC=C(C(=O)[O-])C=N1)C1=CC(F)=CC=C1N1CC[NH+](C)CC1	REAL300004313065	0	51	0.0	-73.21	408.66	8.09	-65.12
CC(NC(=O)COCC(=O)[O-])C1=CC(F)=CC=C1N1CC[NH+](C)CC1	REAL300004313066	0	49	0.0	-78.55	391.44	7.73	-70.82
CC(NC(=O)C1=CC(C(=O)[O-])=NN1C)C1=CC(F)=CC=C1N1CC[NH+](C)CC1	REAL300004313067	0	52	0.0	-81.90	413.41	7.49	-74.41
CC(NC(=O)[C@H]1C[C@@H](C)[C@H](C(=O)[O-])O1)C1=CC(F)=CC=C1N1CC[NH+](C)CC1	REAL300004313068	0	56	0.0	-80.69	434.85	9.39	-71.30
CC(NC(=O)C(C)(C)CCC(=O)[O-])C1=CC(F)=CC=C1N1CC[NH+](C)CC1	REAL300004313069	0	57	0.0	-77.65	430.47	9.44	-68.21
CC(NC(=O)C1=CC=C(CC(=O)[O-])C=C1)C1=CC(F)=CC=C1N1CC[NH+](C)CC1	REAL300004313070	0	55	0.0	-75.00	434.68	10.67	-64.33
CC(NC(=O)[C@H]1CC[C@@H](C(=O)[O-])C1)C1=CC(F)=CC=C1N1CC[NH+](C)CC1	REAL300004313071	0	55	0.0	-79.98	420.97	9.45	-70.53
CC1=CC=C(C(=O)NC(C)C2=CC(F)=CC=C2N2CC[NH+](C)CC2)C=C1C(=O)[O-]	REAL300004313072	0	55	0.0	-81.06	428.57	10.43	-70.63
CC(NC(=O)C1=CN=CC(C(=O)[O-])=C1)C1=CC(F)=CC=C1N1CC[NH+](C)CC1	REAL300004313073	0	51	0.0	-76.15	406.42	8.02	-68.13
CC(NC(=O)CN1C=CC(C(=O)[O-])=N1)C1=CC(F)=CC=C1N1CC[NH+](C)CC1	REAL300004313074	0	52	0.0	-90.55	418.58	8.05	-82.50
CC(NC(=O)[C@H]1CC[C@H]1C(=O)[O-])C1=CC(F)=CC=C1N1CC[NH+](C)CC1	REAL300004313075	0	52	0.0	-69.91	400.83	8.72	-61.19
CC(NC(=O)[C@H]1CC[C@H]1C(=O)[O-])C1=CC(F)=CC=C1N1CC[NH+](C)CC1	REAL300004313076	0	52	0.0	-69.91	400.83	8.72	-61.19
CC(NC(=O)[C@H]1C[C@H]1C(=O)[O-])C1=CC(F)=CC=C1N1CC[NH+](C)CC1	REAL300004313077	0	49	0.0	-70.48	387.39	8.34	-62.14
CC1=C(C(=O)NC(C)C2=CC(F)=CC=C2N2CC[NH+](C)CC2)OC(C(=O)[O-])=C1	REAL300004313078	0	52	0.0	-76.05	415.50	8.90	-67.15
CCC(C(=O)[O-])C(=O)NC(C)C1=CC(F)=CC=C1N1CC[NH+](C)CC1	REAL300004313079	0	51	0.0	-70.77	390.94	8.54	-62.23
CC(C)C(C(=O)[O-])C(=O)NC(C)C1=CC(F)=CC=C1N1CC[NH+](C)CC1	REAL300004313080	0	54	0.0	-67.64	407.95	8.99	-58.65
CC(NC(=O)[C@H]1CCCC[C@H]1C(=O)[O-])C1=CC(F)=CC=C1N1CC[NH+](C)CC1	REAL300004313081	0	58	0.0	-79.50	427.29	10.36	-69.14
CC(NC(=O)[C@@H]1C[C@H]1C(=O)[O-])C1=CC(F)=CC=C1N1CC[NH+](C)CC1	REAL300004313082	0	49	0.0	-74.73	387.62	8.33	-66.40
CC(NC(=O)C1CC2(CC2C(=O)[O-])C1)C1=CC(F)=CC=C1N1CC[NH+](C)CC1	REAL300004313083	0	56	0.0	-78.35	433.58	10.21	-68.14
CC(NC(=O)[C@H]1C[C@@H](C(=O)[O-])C1)C1=CC(F)=CC=C1N1CC[NH+](C)CC1	REAL300004313084	0	52	0.0	-75.90	404.62	8.90	-67.00
CC(C)[C@@]1(C(=O)[O-])C[C@@H]1C(=O)NC(C)C1=CC(F)=CC=C1N1CC[NH+](C)CC1	REAL300004313085	0	58	0.0	-78.80	440.19	10.05	-68.75
CC1=CC=C(C(=O)[O-])C=C1C(=O)NC(C)C1=CC(F)=CC=C1N1CC[NH+](C)CC1	REAL300004313086	0	55	0.0	-78.54	427.28	10.49	-68.05
CC(NC(=O)C1CC(C)(C(=O)[O-])C1)C1=CC(F)=CC=C1N1CC[NH+](C)CC1	REAL300004313087	0	55	0.0	-74.70	417.35	9.16	-65.54
CC(NC(=O)C1=C(C(=O)[O-])SC=C1)C1=CC(F)=CC=C1N1CC[NH+](C)CC1	REAL300004313088	0	49	0.0	-78.67	399.51	9.83	-68.84
CC(NC(=O)C1=CC(C(=O)[O-])=NN1)C1=CC(F)=CC=C1N1CC[NH+](C)CC1	REAL300004313089	0	49	0.0	-80.76	395.12	6.24	-74.52
CCCC(C(=O)[O-])C(=O)NC(C)C1=CC(F)=CC=C1N1CC[NH+](C)CC1	REAL300004313090	0	54	0.0	-71.04	412.43	9.31	-61.73
CC1=CC(C(=O)[O-])=CC=C1C(=O)NC(C)C1=CC(F)=CC=C1N1CC[NH+](C)CC1	REAL300004313091	0	55	0.0	-79.05	427.27	10.49	-68.56
CC(NC(=O)C1=CC=C(C(=O)[O-])N1C)C1=CC(F)=CC=C1N1CC[NH+](C)CC1	REAL300004313092	0	53	0.0	-77.35	413.80	9.02	-68.33
CC(NC(=O)C1(C(=O)[O-])CC=CC1)C1=CC(F)=CC=C1N1CC[NH+](C)CC1	REAL300004313093	0	53	0.0	-73.71	408.97	9.43	-64.28
CC1=NNC(C(=O)NC(C)C2=CC(F)=CC=C2N2CC[NH+](C)CC2)=C1C(=O)[O-]	REAL300004313094	0	52	0.0	-76.89	406.78	7.63	-69.26
CC(NC(=O)CC1(CC(=O)[O-])CC1)C1=CC(F)=CC=C1N1CC[NH+](C)CC1	REAL300004313095	0	55	0.0	-71.00	422.85	9.56	-61.44
CC(NC(=O)C1=CSC(C(=O)[O-])=N1)C1=CC(F)=CC=C1N1CC[NH+](C)CC1	REAL300004313096	0	48	0.0	-74.70	402.16	7.04	-67.66
COC(C(=O)[O-])C(=O)NC(C)C1=CC(F)=CC=C1N1CC[NH+](C)CC1	REAL300004313097	0	49	0.0	-73.71	388.54	7.61	-66.10
CC(NC(=O)[C@@]1(C)C[C@H]1C(=O)[O-])C1=CC(F)=CC=C1N1CC[NH+](C)CC1	REAL300004313098	0	52	0.0	-76.67	406.67	8.77	-67.90
CC(NC(=O)C12CC(C(=O)[O-])(C1)CO2)C1=CC(F)=CC=C1N1CC[NH+](C)CC1	REAL300004313099	0	54	0.0	-72.59	422.31	7.49	-65.10
CC(C(=O)[O-])C(=O)NC(C)C1=CC(F)=CC=C1N1CC[NH+](C)CC1	REAL300004313100	0	48	0.0	-75.74	373.60	8.58	-67.16
CC(NC(=O)C1(C(=O)[O-])CC1C)C1=CC(F)=CC=C1N1CC[NH+](C)CC1	REAL300004313101	0	52	0.0	-72.59	403.27	9.06	-63.53
CC(NC(=O)C1=C(C(=O)[O-])C=NN1C)C1=CC(F)=CC=C1N1CC[NH+](C)CC1	REAL300004313102	0	52	0.0	-76.16	418.38	7.32	-68.84
CC1=C(C(=O)[O-])C=CC=C1C(=O)NC(C)C1=CC(F)=CC=C1N1CC[NH+](C)CC1	REAL300004313103	0	55	0.0	-80.36	422.05	10.38	-69.98
C=C1CCC1(C(=O)[O-])C(=O)NC(C)C1=CC(F)=CC=C1N1CC[NH+](C)CC1	REAL300004313104	0	53	0.0	-70.67	412.69	9.35	-61.32
CC(NC(=O)C1=CC(C(=O)[O-])=CS1)C1=CC(F)=CC=C1N1CC[NH+](C)CC1	REAL300004313105	0	49	0.0	-79.65	404.51	8.84	-70.81
CC(C)[C@]1(C(=O)NC(C)C2=CC(F)=CC=C2N2CC[NH+](C)CC2)C[C@H]1C(=O)[O-]	REAL300004313106	0	58	0.0	-74.96	438.40	9.69	-65.27
CC(NC(=O)[C@H]1[C@@H](C(=O)[O-])C1(C)C)C1=CC(F)=CC=C1N1CC[NH+](C)CC1	REAL300004313107	0	55	0.0	-71.50	417.92	9.37	-62.13
CC1CN(C2=CC=C(C(=O)[O-])C=C2)CCN1C(=O)C1CC[NH+](C2CC2)CC1	REAL300004314652	0	56	0.0	-79.18	401.53	9.86	-69.32
CC1CN(C2=CC=C(C(=O)[O-])C=C2)CCN1C(=O)C1CCC[N@@H+]1C1CC1	REAL300004314675	0	53	0.0	-76.27	383.74	9.00	-67.27
CC1CN(C2=CC=C(C(=O)[O-])C=C2)CCN1C(=O)C1CCC[N@H+]1C1CC1	REAL300004314675	1	53	0.0	-73.14	384.28	9.32	-63.82
CC1=[NH+]C=C2CCC(C(=O)N3CCN(C4=CC=C(C(=O)[O-])C=C4)CC3C)CN12	REAL300004314681	1	54	0.0	-72.79	400.51	9.68	-63.11
CC1CN(C2=CC=C(C(=O)[O-])C=C2)CCN1C(=O)C[NH+](C)C	REAL300004314741	0	45	0.0	-79.39	335.69	7.17	-72.22
CC1CN(C2=CC=C(C(=O)[O-])C=C2)CCN1C(=O)C1CCCC[N@@H+]1C	REAL300004314742	0	52	0.0	-75.19	375.93	8.74	-66.45
CC1CN(C2=CC=C(C(=O)[O-])C=C2)CCN1C(=O)C1CCCC[N@H+]1C	REAL300004314742	1	52	0.0	-76.00	364.95	8.29	-67.71
CC(C(=O)N1CCN(C2=CC=C(C(=O)[O-])C=C2)CC1C)N1CC[NH+](C)CC1	REAL300004314743	1	57	0.0	-77.05	410.38	7.09	-69.96
CC1CN(C2=CC=C(C(=O)[O-])C=C2)CCN1C(=O)[C@@H]1CCCC[N@@H+]1C	REAL300004314776	0	52	0.0	-75.55	364.69	8.24	-67.31
CC1CN(C2=CC=C(C(=O)[O-])C=C2)CCN1C(=O)[C@@H]1CCCC[N@H+]1C	REAL300004314776	1	52	0.0	-73.66	375.53	8.71	-64.95
CC1CN(C2=CC=C(C(=O)[O-])C=C2)CCN1C(=O)C1CC[NH+](C)CC1	REAL300004314832	0	52	0.0	-82.91	376.98	8.65	-74.26
CC1CN(C2=CC=C(C(=O)[O-])C=C2)CCN1C(=O)C1=CN2C=[NH+]C=C2C=C1	REAL300004314862	0	47	0.0	-78.75	363.85	10.35	-68.40
CC1CN(C2=CC=C(C(=O)[O-])C=C2)CCN1C(=O)C1(C[NH+](C)C)CCCCC1	REAL300004314889	0	61	0.0	-77.59	408.73	10.05	-67.54
CC1CN(C2=CC=C(C(=O)[O-])C=C2)CCN1C(=O)CC[N@H+](C)C1CCCCC1	REAL300004314894	0	61	0.0	-80.82	434.11	10.81	-70.01
CC1CN(C2=CC=C(C(=O)[O-])C=C2)CCN1C(=O)CC[N@@H+](C)C1CCCCC1	REAL300004314894	1	61	0.0	-80.46	434.10	10.81	-69.65
CC1CN(C2=CC=C(C(=O)[O-])C=C2)CCN1C(=O)C1CCC[N@@H+]1C	REAL300004314908	0	49	0.0	-75.00	358.69	7.91	-67.09
CC1CN(C2=CC=C(C(=O)[O-])C=C2)CCN1C(=O)C1CCC[N@H+]1C	REAL300004314908	1	49	0.0	-75.59	357.99	8.02	-67.57
CC1CN(C2=CC=C(C(=O)[O-])C=C2)CCN1C(=O)C1CC[NH+](C)CC1	REAL300004314956	0	52	0.0	-82.91	376.98	8.65	-74.26
CC1CN(C2=CC=C(C(=O)[O-])C=C2)CCN1C(=O)C1CCCC[N@@H+]1C1CCCC1	REAL300004314968	0	62	0.0	-70.46	429.51	10.94	-59.52
CC1CN(C2=CC=C(C(=O)[O-])C=C2)CCN1C(=O)C1CCCC[N@H+]1C1CCCC1	REAL300004314968	1	62	0.0	-70.53	429.18	10.89	-59.64
CC1=[NH+]C=CN1CCCC(=O)N1CCN(C2=CC=C(C(=O)[O-])C=C2)CC1C	REAL300004314997	1	53	0.0	-75.65	406.66	10.12	-65.53
CC1CN(C2=CC=C(C(=O)[O-])C=C2)CCN1C(=O)CCCC[NH+]1CCOCC1	REAL300004314998	1	59	0.0	-81.77	433.96	8.82	-72.95
C[C@@H](C(=O)N1CCN(C2=CC=C(C(=O)[O-])C=C2)CC1C)[NH+](C)C	REAL300004315004	0	48	0.0	-76.90	351.37	7.53	-69.37
CC1CN(C2=CC=C(C(=O)[O-])C=C2)CCN1C(=O)[C@H]1CCC[N@@H+]1C	REAL300004315005	0	49	0.0	-75.86	357.83	8.04	-67.82
CC1CN(C2=CC=C(C(=O)[O-])C=C2)CCN1C(=O)[C@H]1CCC[N@H+]1C	REAL300004315005	1	49	0.0	-74.19	358.89	7.91	-66.28
C[C@H](C(=O)N1CCN(C2=CC=C(C(=O)[O-])C=C2)CC1C)[NH+](C)C	REAL300004315009	0	48	0.0	-73.47	354.60	7.63	-65.84
CC1CN(C2=CC=C(C(=O)[O-])C=C2)CCN1C(=O)C1([NH+](C)C)CC1	REAL300004315017	0	49	0.0	-80.55	357.87	7.75	-72.80
CCC(C(=O)N1CCN(C2=CC=C(C(=O)[O-])C=C2)CC1C)[NH+](CC)CC	REAL300004315076	0	57	0.0	-71.50	396.70	9.34	-62.16
CC(C(=O)N1CCN(C2=CC=C(C(=O)[O-])C=C2)CC1C)[N@H+](C)CC1=CC=CC=C1	REAL300004315078	0	58	0.0	-79.96	428.09	11.12	-68.84
CC(C(=O)N1CCN(C2=CC=C(C(=O)[O-])C=C2)CC1C)[N@@H+](C)CC1=CC=CC=C1	REAL300004315078	1	58	0.0	-76.09	432.70	11.30	-64.79
CC1CN(C2=CC=C(C(=O)[O-])C=C2)CCN1C(=O)C1=CC=C(C[NH+](C)C)N=C1	REAL300004315096	0	54	0.0	-81.92	407.71	8.38	-73.54
CCC[NH+](CCC)CCCC(=O)N1CCN(C2=CC=C(C(=O)[O-])C=C2)CC1C	REAL300004315100	0	63	0.0	-78.98	453.88	11.15	-67.83
CC[N@H+](C)C(C(=O)N1CCN(C2=CC=C(C(=O)[O-])C=C2)CC1C)C1=CC=CC=C1	REAL300004315101	0	58	0.0	-69.91	425.65	11.20	-58.71
CC[N@@H+](C)C(C(=O)N1CCN(C2=CC=C(C(=O)[O-])C=C2)CC1C)C1=CC=CC=C1	REAL300004315101	1	58	0.0	-70.27	425.67	11.20	-59.07
CC(C)C1=[NH+]C=CN1CC(=O)N1CCN(C2=CC=C(C(=O)[O-])C=C2)CC1C	REAL300004315113	1	53	0.0	-73.23	401.41	9.92	-63.31
CC1CN(C2=CC=C(C(=O)[O-])C=C2)CCN1C(=O)C1(C[NH+](C)C)CC1	REAL300004315125	0	52	0.0	-75.32	384.28	8.77	-66.55
CC1CN(C2=CC=C(C(=O)[O-])C=C2)CCN1C(=O)CCCC[NH+](C)C	REAL300004315130	0	54	0.0	-79.67	401.05	9.34	-70.33
CC(C)C(C(=O)N1CCN(C2=CC=C(C(=O)[O-])C=C2)CC1C)[NH+](C)C	REAL300004315139	0	54	0.0	-75.68	378.13	8.70	-66.98
CC1CN(C2=CC=C(C(=O)[O-])C=C2)CCN1C(=O)C1=NOC(C[NH+]2CCCC2)=C1	REAL300004315153	1	55	0.0	-82.64	416.10	9.59	-73.05
CC1CN(C2=CC=C(C(=O)[O-])C=C2)CCN1C(=O)C1=CC=C(CC[NH+](C)C)C=C1	REAL300004315154	0	58	0.0	-85.60	433.50	11.15	-74.45
CNC1=[NH+]C(C)=CC=C1C(=O)N1CCN(C2=CC=C(C(=O)[O-])C=C2)CC1C	REAL300004315161	1	51	0.0	-71.46	387.54	7.83	-63.63
CCC[N@H+](C)CC(=O)N1CCN(C2=CC=C(C(=O)[O-])C=C2)CC1C	REAL300004315168	0	51	0.0	-76.21	379.43	8.76	-67.45
CCC[N@@H+](C)CC(=O)N1CCN(C2=CC=C(C(=O)[O-])C=C2)CC1C	REAL300004315168	1	51	0.0	-79.01	374.95	8.59	-70.42
CC1CN(C2=CC=C(C(=O)[O-])C=C2)CCN1C(=O)C[N@H+](C)C1CCC1	REAL300004315188	0	52	0.0	-76.74	381.80	9.14	-67.60
CC1CN(C2=CC=C(C(=O)[O-])C=C2)CCN1C(=O)C[N@@H+](C)C1CCC1	REAL300004315188	1	52	0.0	-76.74	381.91	9.15	-67.59
CC(C(=O)N1CCN(C2=CC=C(C(=O)[O-])C=C2)CC1C)[NH+]1CCSCC1	REAL300004315203	1	53	0.0	-78.79	385.95	8.81	-69.98
CC1CN(C2=CC=C(C(=O)[O-])C=C2)CCN1C(=O)C[N@H+](C)CC(C)(C)C	REAL300004315205	0	57	0.0	-75.84	410.26	9.92	-65.92
CC1CN(C2=CC=C(C(=O)[O-])C=C2)CCN1C(=O)C[N@@H+](C)CC(C)(C)C	REAL300004315205	1	57	0.0	-78.53	405.76	9.68	-68.85
CC1CN(C2=CC=C(C(=O)[O-])C=C2)CCN1C(=O)C[N@H+](C)CCC1=CC=CC=C1	REAL300004315207	0	58	0.0	-80.41	439.34	11.77	-68.64
CC1CN(C2=CC=C(C(=O)[O-])C=C2)CCN1C(=O)C[N@@H+](C)CCC1=CC=CC=C1	REAL300004315207	1	58	0.0	-82.97	434.87	11.62	-71.35
CC[C@@H](C(=O)N1CCN(C2=CC=C(C(=O)[O-])C=C2)CC1C)[NH+](C)C	REAL300004315210	0	51	0.0	-73.34	368.13	8.25	-65.09
CC1CN(C2=CC=C(C(=O)[O-])C=C2)CCN1C(=O)CC1(O)CCC[N@H+](C)C1	REAL300004315212	0	56	0.0	-77.88	393.31	7.33	-70.55
CC1CN(C2=CC=C(C(=O)[O-])C=C2)CCN1C(=O)CC1(O)CCC[N@@H+](C)C1	REAL300004315212	1	56	0.0	-75.29	396.18	7.20	-68.09
CCCCCC[N@H+](C)CC(=O)N1CCN(C2=CC=C(C(=O)[O-])C=C2)CC1C	REAL300004315232	0	60	0.0	-77.35	443.92	11.10	-66.25
CCCCCC[N@@H+](C)CC(=O)N1CCN(C2=CC=C(C(=O)[O-])C=C2)CC1C	REAL300004315232	1	60	0.0	-80.13	439.46	10.93	-69.20
CC1CN(C2=CC=C(C(=O)[O-])C=C2)CCN1C(=O)C12CCC[NH+]1CCC2	REAL300004315243	0	53	0.0	-73.22	373.37	8.52	-64.70
CC1CN(C2=CC=C(C(=O)[O-])C=C2)CCN1C(=O)C1=CC2=C[NH+]=CN2C=C1	REAL300004315251	1	47	0.0	-82.93	364.09	10.37	-72.56
CC1CN(C2=CC=C(C(=O)[O-])C=C2)CCN1C(=O)C[N@H+](C)C1CCSC1	REAL300004315261	0	53	0.0	-84.52	395.00	9.44	-75.08
CC1CN(C2=CC=C(C(=O)[O-])C=C2)CCN1C(=O)C[N@@H+](C)C1CCSC1	REAL300004315261	1	53	0.0	-83.95	395.09	9.42	-74.53
CC1CN(C2=CC=C(C(=O)[O-])C=C2)CCN1C(=O)C1CCCC2CCC[N@@H+]21	REAL300004315276	0	56	0.0	-73.36	396.33	9.78	-63.58
CC1CN(C2=CC=C(C(=O)[O-])C=C2)CCN1C(=O)C1CCCC2CCC[N@H+]21	REAL300004315276	1	56	0.0	-71.95	397.64	9.82	-62.13
CC1CN(C2=CC=C(C(=O)[O-])C=C2)CCN1C(=O)C1=CN(CC[NH+](C)C)N=C1	REAL300004315277	0	55	0.0	-83.79	416.06	8.35	-75.44
CCCC(C(=O)N1CCN(C2=CC=C(C(=O)[O-])C=C2)CC1C)[NH+](C)C	REAL300004315302	0	54	0.0	-73.75	388.85	9.01	-64.74
CC1CN(C2=CC=C(C(=O)[O-])C=C2)CCN1C(=O)C1=NN(CC[NH+](C)C)C=C1	REAL300004315314	0	55	0.0	-84.49	421.85	9.20	-75.29
CC1CN(C2=CC=C(C(=O)[O-])C=C2)CCN1C(=O)C1=CC=NN1CC[NH+](C)C	REAL300004315315	0	55	0.0	-71.68	416.56	8.57	-63.11
C[C@@H]1[C@H](C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=C3)CC2C)CC[N@@H+]1C	REAL300004315318	0	52	0.0	-79.09	369.03	8.33	-70.76
C[C@@H]1[C@H](C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=C3)CC2C)CC[N@H+]1C	REAL300004315318	1	52	0.0	-79.29	377.72	8.44	-70.85
CCC1=[NH+]C=CN1C(C)CC(=O)N1CCN(C2=CC=C(C(=O)[O-])C=C2)CC1C	REAL300004315320	1	56	0.0	-72.62	421.69	10.45	-62.17
CC[C@@H]1[C@@H](C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=C3)CC2C)CC[N@@H+]1C	REAL300004315323	0	55	0.0	-79.28	392.34	8.81	-70.47
CC[C@@H]1[C@@H](C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=C3)CC2C)CC[N@H+]1C	REAL300004315323	1	55	0.0	-76.93	398.81	9.17	-67.76
CC1CN(C2=CC=C(C(=O)[O-])C=C2)CCN1C(=O)C1=NNC(C2CCC[N@@H+]2C)=C1	REAL300004315325	1	56	0.0	-82.06	414.01	8.05	-74.01
CC1CN(C2=CC=C(C(=O)[O-])C=C2)CCN1C(=O)C1=NNC(C2CCC[N@H+]2C)=C1	REAL300004315325	1	56	0.0	-83.26	418.44	8.57	-74.69
C#CC[N@H+]1CCC[C@H]1C(=O)N1CCN(C2=CC=C(C(=O)[O-])C=C2)CC1C	REAL300004315326	1	51	0.0	-76.09	380.84	8.94	-67.15
C#CC[N@@H+]1CCC[C@H]1C(=O)N1CCN(C2=CC=C(C(=O)[O-])C=C2)CC1C	REAL300004315326	1	51	0.0	-75.87	384.81	9.32	-66.55
CC1C[N@H+](C)CC(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=C3)CC2C)O1	REAL300004315330	1	53	0.0	-90.68	382.78	7.59	-83.09
CC1C[N@@H+](C)CC(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=C3)CC2C)O1	REAL300004315330	1	53	0.0	-83.60	383.14	7.86	-75.74
CC1CN(C2=CC=C(C(=O)[O-])C=C2)CCN1C(=O)C[NH+]1CCCC1	REAL300004315336	0	49	0.0	-78.26	360.57	8.34	-69.92
CC1=[NH+]C=CN1CC(=O)N1CCN(C2=CC=C(C(=O)[O-])C=C2)CC1C	REAL300004315338	1	47	0.0	-74.74	365.03	8.79	-65.95
CC(C[NH+]1CCOCC1)C(=O)N1CCN(C2=CC=C(C(=O)[O-])C=C2)CC1C	REAL300004315340	1	56	0.0	-80.36	404.29	7.69	-72.67
CC1CC[NH+](CC(=O)N2CCN(C3=CC=C(C(=O)[O-])C=C3)CC2C)CC1	REAL300004315359	0	55	0.0	-79.46	398.12	9.66	-69.80
CC[N@@H+]1CCOC(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=C3)CC2C)C1	REAL300004315370	1	53	0.0	-81.95	379.16	7.75	-74.20
CC[N@H+]1CCOC(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=C3)CC2C)C1	REAL300004315370	1	53	0.0	-83.96	386.82	7.94	-76.02
CC1CN(C2=CC=C(C(=O)[O-])C=C2)CCN1C(=O)C1CC[N@@H+](C2CCCCC2)C1	REAL300004315399	0	62	0.0	-79.52	438.87	11.01	-68.51
CC1CN(C2=CC=C(C(=O)[O-])C=C2)CCN1C(=O)C1CC[N@H+](C2CCCCC2)C1	REAL300004315399	1	62	0.0	-78.66	438.03	10.97	-67.69
CC1CN(C2=CC=C(C(=O)[O-])C=C2)CCN1C(=O)CCC1CCC[N@@H+]1C	REAL300004315404	0	55	0.0	-79.83	399.44	9.54	-70.29
CC1CN(C2=CC=C(C(=O)[O-])C=C2)CCN1C(=O)CCC1CCC[N@H+]1C	REAL300004315404	1	55	0.0	-81.53	403.11	9.73	-71.80
CC1CN(C2=CC=C(C(=O)[O-])C=C2)CCN1C(=O)C12CCC[NH+](CCC1)C2	REAL300004315413	0	56	0.0	-78.51	383.90	8.87	-69.64
CC1CN(C2=CC=C(C(=O)[O-])C=C2)CCN1C(=O)C1(C)CC(O)C[N@@H+]1C	REAL300004315415	0	53	0.0	-72.37	378.66	4.57	-67.80
CC1CN(C2=CC=C(C(=O)[O-])C=C2)CCN1C(=O)C1(C)CC(O)C[N@H+]1C	REAL300004315415	1	53	0.0	-80.60	376.24	4.88	-75.72
CC1CN(C2=CC=C(C(=O)[O-])C=C2)CCN1C(=O)C1CCC2CCCC[N@@H+]21	REAL300004315416	0	56	0.0	-73.87	395.04	9.67	-64.20
CC1CN(C2=CC=C(C(=O)[O-])C=C2)CCN1C(=O)C1CCC2CCCC[N@H+]21	REAL300004315416	1	56	0.0	-73.26	399.61	9.96	-63.30
CC1CN(C2=CC=C(C(=O)[O-])C=C2)CCN1C(=O)C(C)(C)C[NH+]1CCOCC1	REAL300004315422	0	59	0.0	-78.72	409.18	7.71	-71.01
CC[NH+](CC)CC(=O)N1CCN(C2=CC=C(C(=O)[O-])C=C2)CC1C	REAL300004315437	0	51	0.0	-77.12	371.24	8.51	-68.61
CC(C)[NH+]1CCC(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=C3)CC2C)CC1	REAL300004315439	0	58	0.0	-80.42	407.65	9.59	-70.83
CC1CN(C2=CC=C(C(=O)[O-])C=C2)CCN1C(=O)C12CC[NH+](CC1)C2	REAL300004315512	0	50	0.0	-80.87	359.85	7.44	-73.43
CCC(C(=O)N1CCN(C2=CC=C(C(=O)[O-])C=C2)CC1C)[NH+](C)C	REAL300004315515	0	51	0.0	-75.83	363.38	8.19	-67.64
CC1CN(C2=CC=C(C(=O)[O-])C=C2)CCN1C(=O)C12CC[N@H+](C1)CCC2	REAL300004315523	0	53	0.0	-79.78	368.88	8.01	-71.77
CC1CN(C2=CC=C(C(=O)[O-])C=C2)CCN1C(=O)C12CC[N@@H+](C1)CCC2	REAL300004315523	1	53	0.0	-80.31	369.74	8.05	-72.26
CC1CCC(C)[NH+]1CC(=O)N1CCN(C2=CC=C(C(=O)[O-])C=C2)CC1C	REAL300004315558	0	55	0.0	-74.26	393.08	9.06	-65.20
CC1CN(C2=CC=C(C(=O)[O-])C=C2)CCN1C(=O)C1=CC=CC(C[NH+](C)C)=C1	REAL300004315559	0	55	0.0	-77.27	416.49	10.50	-66.77
CC1CN(C2=CC=C(C(=O)[O-])C=C2)CCN1C(=O)C1([NH+](C)C)CCC1	REAL300004315588	0	52	0.0	-80.12	363.99	8.09	-72.03
C#CC[NH+]1CCC(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=C3)CC2C)CC1	REAL300004315609	0	54	0.0	-83.38	402.16	9.89	-73.49
CCC[N@@H+]1CCCCC1C(=O)N1CCN(C2=CC=C(C(=O)[O-])C=C2)CC1C	REAL300004315611	0	58	0.0	-71.72	418.90	10.28	-61.44
CCC[N@H+]1CCCCC1C(=O)N1CCN(C2=CC=C(C(=O)[O-])C=C2)CC1C	REAL300004315611	1	58	0.0	-70.81	420.00	10.35	-60.46
CC1CN(C2=CC=C(C(=O)[O-])C=C2)CCN1C(=O)C1=CC=CC=C1C[NH+](C)C	REAL300004315612	0	55	0.0	-69.90	405.94	10.28	-59.62
CC[NH+]1CCN(CCC(=O)N2CCN(C3=CC=C(C(=O)[O-])C=C3)CC2C)CC1	REAL300004315614	0	60	0.0	-75.23	438.80	8.06	-67.17
CCN1CC[NH+](CCC(=O)N2CCN(C3=CC=C(C(=O)[O-])C=C3)CC2C)CC1	REAL300004315614	1	60	0.0	-80.76	434.30	7.88	-72.88
CC(C)[N@H+](C)CC(=O)N1CCN(C2=CC=C(C(=O)[O-])C=C2)CC1C	REAL300004315615	0	51	0.0	-73.53	374.62	8.53	-65.00
CC(C)[N@@H+](C)CC(=O)N1CCN(C2=CC=C(C(=O)[O-])C=C2)CC1C	REAL300004315615	1	51	0.0	-73.78	374.62	8.53	-65.25
CC(C)C(C(=O)N1CCN(C2=CC=C(C(=O)[O-])C=C2)CC1C)[NH+]1CCCCC1	REAL300004315616	0	61	0.0	-73.19	424.04	10.31	-62.88
CC1CN(C2=CC=C(C(=O)[O-])C=C2)CCN1C(=O)C(C1=CC=CC=C1)[NH+](C)C	REAL300004315617	1	55	0.0	-76.56	406.16	10.42	-66.14
CC(C)C1=[NH+]C=CN1CCC(=O)N1CCN(C2=CC=C(C(=O)[O-])C=C2)CC1C	REAL300004315622	1	56	0.0	-72.34	421.10	10.37	-61.97
CC1CN(C2=CC=C(C(=O)[O-])C=C2)CCN1C(=O)C1CCC[N@@H+]1C1CCCC1	REAL300004315627	0	59	0.0	-74.01	418.99	10.47	-63.54
CC1CN(C2=CC=C(C(=O)[O-])C=C2)CCN1C(=O)C1CCC[N@H+]1C1CCCC1	REAL300004315627	1	59	0.0	-74.52	419.57	10.56	-63.96
CC[N@H+](CC(=O)N1CCN(C2=CC=C(C(=O)[O-])C=C2)CC1C)C1CC1	REAL300004315629	0	52	0.0	-75.09	384.29	9.20	-65.89
CC[N@@H+](CC(=O)N1CCN(C2=CC=C(C(=O)[O-])C=C2)CC1C)C1CC1	REAL300004315629	1	52	0.0	-75.86	381.67	9.12	-66.74
CC(C(=O)N1CCN(C2=CC=C(C(=O)[O-])C=C2)CC1C)[NH+]1CCCCCC1	REAL300004315644	0	58	0.0	-74.21	398.78	9.46	-64.75
CC1CN(C2=CC=C(C(=O)[O-])C=C2)CCN1C(=O)[C@@H]1CCC[N@@H+]1C	REAL300004315647	0	49	0.0	-76.63	354.30	7.72	-68.91
CC1CN(C2=CC=C(C(=O)[O-])C=C2)CCN1C(=O)[C@@H]1CCC[N@H+]1C	REAL300004315647	1	49	0.0	-76.31	360.00	8.08	-68.23
CC1CN(C2=CC=C(C(=O)[O-])C=C2)CCN1C(=O)C[NH2+]C(C)(C)C	REAL300004315701	0	51	0.0	-77.98	374.64	6.90	-71.08
CC[NH+](CC)CC1=CC=C(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=C3)CC2C)O1	REAL300004315702	0	58	0.0	-80.17	431.96	10.29	-69.88
CC1CN(C2=CC=C(C(=O)[O-])C=C2)CCN1C(=O)CCCC[NH+]1CCCC1	REAL300004315703	0	58	0.0	-78.23	427.02	10.53	-67.70
CC1CN(C2=CC=C(C(=O)[O-])C=C2)CCN1C(=O)C[N@H+](C)CC1=CC=CC=C1	REAL300004315705	1	55	0.0	-80.47	416.85	10.93	-69.54
CC1CN(C2=CC=C(C(=O)[O-])C=C2)CCN1C(=O)C[N@@H+](C)CC1=CC=CC=C1	REAL300004315705	1	55	0.0	-83.22	412.35	10.76	-72.46
CC(C)[C@@H](C(=O)N1CCN(C2=CC=C(C(=O)[O-])C=C2)CC1C)[NH+](C)C	REAL300004315713	0	54	0.0	-74.71	379.78	8.90	-65.81
CC1CN(C2=CC=C(C(=O)[O-])C=C2)CCN1C(=O)C1=CN(C2=CC=[NH+]C=C2)N=C1	REAL300004315731	1	50	0.0	-83.67	391.05	8.28	-75.39
CC1CN(C2=CC=C(C(=O)[O-])C=C2)CCN1C(=O)C1=NOC(C[NH+](C)C)=C1	REAL300004315746	1	51	0.0	-83.85	390.78	8.47	-75.38
CC(C)[N@@H+]1CCCC1C(=O)N1CCN(C2=CC=C(C(=O)[O-])C=C2)CC1C	REAL300004315757	0	55	0.0	-73.74	391.09	9.11	-64.63
CC(C)[N@H+]1CCCC1C(=O)N1CCN(C2=CC=C(C(=O)[O-])C=C2)CC1C	REAL300004315757	1	55	0.0	-73.65	391.24	9.10	-64.55
CC1CN(C2=CC=C(C(=O)[O-])C=C2)CCN1C(=O)COC1CC[NH+](C)CC1	REAL300004315774	0	56	0.0	-83.26	415.64	9.20	-74.06
CCC[N@@H+]1CCCC(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=C3)CC2C)C1	REAL300004315900	0	58	0.0	-77.87	416.19	9.99	-67.88
CCC[N@H+]1CCCC(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=C3)CC2C)C1	REAL300004315900	1	58	0.0	-75.08	422.60	10.26	-64.82
CC(C)C[N@@H+]1CCCC1C(=O)N1CCN(C2=CC=C(C(=O)[O-])C=C2)CC1C	REAL300004315920	0	58	0.0	-76.16	413.13	9.85	-66.31
CC(C)C[N@H+]1CCCC1C(=O)N1CCN(C2=CC=C(C(=O)[O-])C=C2)CC1C	REAL300004315920	1	58	0.0	-75.40	416.17	10.17	-65.23
CC1CN(C2=CC=C(C(=O)[O-])C=C2)CCN1C(=O)C[NH+]1CCC(CO)CC1	REAL300004315921	0	56	0.0	-81.49	409.40	6.34	-75.15
CC(C)[N@@H+]1CCCC(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=C3)CC2C)C1	REAL300004316085	0	58	0.0	-71.23	404.68	10.02	-61.21
CC(C)[N@H+]1CCCC(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=C3)CC2C)C1	REAL300004316085	1	58	0.0	-73.87	415.82	9.97	-63.90
CC1CN(C2=CC=C(C(=O)[O-])C=C2)CCN1C(=O)C1C[N@H+](C)CC1C(F)(F)F	REAL300004316086	0	52	0.0	-84.71	384.23	8.56	-76.15
CC1CN(C2=CC=C(C(=O)[O-])C=C2)CCN1C(=O)C1C[N@@H+](C)CC1C(F)(F)F	REAL300004316086	1	52	0.0	-84.62	381.64	8.86	-75.76
CC1=C(C)[NH+]=C(CCC(=O)N2CCN(C3=CC=C(C(=O)[O-])C=C3)CC2C)N1	REAL300004316106	1	53	0.0	-70.92	410.38	8.72	-62.20
CC1CN(C2=CC=C(C(=O)[O-])C=C2)CCN1C(=O)C1=CC=CC(CC[NH+](C)C)=C1	REAL300004316444	0	58	0.0	-77.71	439.00	11.33	-66.38
CC1CN(C2=CC=C(C(=O)[O-])C=C2)CCN1C(=O)[C@H]1C[C@H]([NH+](C)C)C1	REAL300004316550	0	52	0.0	-77.88	384.31	8.92	-68.96
CC1CN(C2=CC=C(C(=O)[O-])C=C2)CCN1C(=O)[C@H]1CC[C@@H]([NH+](C)C)CC1	REAL300004316554	0	58	0.0	-76.15	404.13	9.63	-66.52
CC(C)C[N@@H+]1CCCC(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=C3)CC2C)C1	REAL300004316606	0	61	0.0	-70.54	431.53	11.03	-59.51
CC(C)C[N@H+]1CCCC(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=C3)CC2C)C1	REAL300004316606	1	61	0.0	-70.54	431.53	11.03	-59.51
CC[N@@H+]1CCCC(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=C3)CC2C)C1	REAL300004316607	0	55	0.0	-78.00	394.65	9.28	-68.72
CC[N@H+]1CCCC(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=C3)CC2C)C1	REAL300004316607	1	55	0.0	-78.00	394.65	9.28	-68.72
CC1CN(C2=CC=C(C(=O)[O-])C=C2)CCN1C(=O)C1CCC[N@H+](C)C1	REAL300004316612	0	52	0.0	-72.44	370.36	8.85	-63.59
CC1CN(C2=CC=C(C(=O)[O-])C=C2)CCN1C(=O)C1CCC[N@@H+](C)C1	REAL300004316612	1	52	0.0	-72.44	370.36	8.85	-63.59
CC1CN(C2=CC=C(C(=O)[O-])C=C2)CCN1C(=O)C1=CC=C(CN(C)C)O1	REAL300004316614	0	52	0.0	-84.00	397.29	9.08	-74.92
CC1CN(C2=CC=C(C(=O)[O-])C=C2)CCN1C(=O)C1=CC=C(C[NH+](C)C)O1	REAL300004316614	1	52	0.0	-84.00	397.29	9.08	-74.92
CC1CN(C2=CC=C(C(=O)[O-])C=C2)CCN1C(=O)C(C)(C)C1CCC[N@H+](C)C1	REAL300004316620	0	61	0.0	-80.26	408.95	9.32	-70.94
CC1CN(C2=CC=C(C(=O)[O-])C=C2)CCN1C(=O)C(C)(C)C1CCC[N@@H+](C)C1	REAL300004316620	1	61	0.0	-80.26	408.95	9.32	-70.94
CC1CN(C2=CC=C(C(=O)[O-])C=C2)CCN1C(=O)C12CC(C1)C[N@@H+]2C1CC1	REAL300004316623	0	54	0.0	-76.16	390.68	9.87	-66.29
CC1(C)CN(CCNC(=O)CCC2=CC=C(C(=O)[O-])C=C2)CCO1	REAL300004316633	0	50	0.0	-81.54	386.98	7.76	-73.78
CC1(C)C[N@H+](CCNC(=O)CCC2=CC=C(C(=O)[O-])C=C2)CCO1	REAL300004316633	1	50	0.0	-81.56	386.98	7.76	-73.80
CC1(C)C[N@@H+](CCNC(=O)CCC2=CC=C(C(=O)[O-])C=C2)CCO1	REAL300004316633	1	50	0.0	-81.56	386.98	7.76	-73.80
CC1(C)CN(CCNC(=O)C=CC2=CC=C(C(=O)[O-])C=C2)CCO1	REAL300004316635	0	48	0.0	-81.63	375.43	7.48	-74.15
CC1(C)C[N@H+](CCNC(=O)C=CC2=CC=C(C(=O)[O-])C=C2)CCO1	REAL300004316635	1	48	0.0	-81.58	375.43	7.47	-74.11
CC1(C)C[N@@H+](CCNC(=O)C=CC2=CC=C(C(=O)[O-])C=C2)CCO1	REAL300004316635	1	48	0.0	-81.58	375.43	7.47	-74.11
CC1(C)CN(CCNC(=O)CCC2=CC=CC=C2C(=O)[O-])CCO1	REAL300004316641	0	50	0.0	-69.76	378.34	7.50	-62.26
CC1(C)C[N@H+](CCNC(=O)CCC2=CC=CC=C2C(=O)[O-])CCO1	REAL300004316641	1	50	0.0	-69.09	378.06	7.51	-61.58
CC1(C)C[N@@H+](CCNC(=O)CCC2=CC=CC=C2C(=O)[O-])CCO1	REAL300004316641	1	50	0.0	-69.09	378.06	7.51	-61.58
CC1(C)CN(CCNC(=O)CC2=CC=CC(C(=O)[O-])=C2)CCO1	REAL300004316643	0	47	0.0	-84.32	365.58	6.94	-77.38
CC1(C)C[N@H+](CCNC(=O)CC2=CC=CC(C(=O)[O-])=C2)CCO1	REAL300004316643	1	47	0.0	-84.34	365.58	6.95	-77.39
CC1(C)C[N@@H+](CCNC(=O)CC2=CC=CC(C(=O)[O-])=C2)CCO1	REAL300004316643	1	47	0.0	-84.34	365.58	6.95	-77.39
CC(C)(CC(=O)[O-])CC(=O)NCCN1CCOC(C)(C)C1	REAL300004316647	0	49	0.0	-74.80	350.07	5.70	-69.10
CC(C)(CC(=O)[O-])CC(=O)NCC[N@@H+]1CCOC(C)(C)C1	REAL300004316647	1	49	0.0	-74.78	350.07	5.71	-69.07
CC(C)(CC(=O)[O-])CC(=O)NCC[N@H+]1CCOC(C)(C)C1	REAL300004316647	1	49	0.0	-74.78	350.07	5.71	-69.07
CC1(C)CN(CCNC(=O)CC2=CC=C(C(=O)[O-])C=C2)CCO1	REAL300004316652	0	47	0.0	-87.74	365.58	6.96	-80.78
CC1(C)C[N@H+](CCNC(=O)CC2=CC=C(C(=O)[O-])C=C2)CCO1	REAL300004316652	1	47	0.0	-87.78	365.58	6.96	-80.82
CC1(C)C[N@@H+](CCNC(=O)CC2=CC=C(C(=O)[O-])C=C2)CCO1	REAL300004316652	1	47	0.0	-87.78	365.58	6.96	-80.82
CC1(C)CN(CCNC(=O)CC2CCC(C(=O)[O-])CC2)CCO1	REAL300004316662	0	53	0.0	-81.88	385.71	7.20	-74.68
CC1(C)C[N@H+](CCNC(=O)CC2CCC(C(=O)[O-])CC2)CCO1	REAL300004316662	1	53	0.0	-70.83	377.37	6.96	-63.87
CC1(C)C[N@@H+](CCNC(=O)CC2CCC(C(=O)[O-])CC2)CCO1	REAL300004316662	1	53	0.0	-70.83	377.37	6.96	-63.87
CC(C)(CC(=O)[O-])CC(=O)NCCN1CCOC(C)(C)C1	REAL300004316665	0	49	0.0	-74.80	350.07	5.70	-69.10
CC(C)(CC(=O)[O-])CC(=O)NCC[N@@H+]1CCOC(C)(C)C1	REAL300004316665	1	49	0.0	-74.78	350.07	5.71	-69.07
CC(C)(CC(=O)[O-])CC(=O)NCC[N@H+]1CCOC(C)(C)C1	REAL300004316665	1	49	0.0	-74.78	350.07	5.71	-69.07
CC1(C)CN(CCNC(=O)CC2CCCC3=CC=C(C(=O)[O-])C=C32)CCO1	REAL300004316668	0	57	0.0	-74.76	419.82	9.17	-65.59
CC1(C)C[N@H+](CCNC(=O)CC2CCCC3=CC=C(C(=O)[O-])C=C32)CCO1	REAL300004316668	1	57	0.0	-74.79	419.84	9.17	-65.62
CC1(C)C[N@@H+](CCNC(=O)CC2CCCC3=CC=C(C(=O)[O-])C=C32)CCO1	REAL300004316668	1	57	0.0	-74.79	419.84	9.17	-65.62
CC1(C)CN(CCNC(=O)CCSCC(=O)[O-])CCO1	REAL300004316676	0	44	0.0	-74.04	350.74	5.47	-68.57
CC1(C)C[N@H+](CCNC(=O)CCSCC(=O)[O-])CCO1	REAL300004316676	1	44	0.0	-74.07	350.74	5.47	-68.60
CC1(C)C[N@@H+](CCNC(=O)CCSCC(=O)[O-])CCO1	REAL300004316676	1	44	0.0	-74.07	350.74	5.47	-68.60
CC1(C)CN(CCNC(=O)C=CC2=CC(C(=O)[O-])=CO2)CCO1	REAL300004316683	0	45	0.0	-77.55	359.98	5.72	-71.83
CC1(C)C[N@H+](CCNC(=O)C=CC2=CC(C(=O)[O-])=CO2)CCO1	REAL300004316683	1	45	0.0	-77.56	359.98	5.72	-71.84
CC1(C)C[N@@H+](CCNC(=O)C=CC2=CC(C(=O)[O-])=CO2)CCO1	REAL300004316683	1	45	0.0	-77.56	359.98	5.72	-71.84
CC1(C)CN(CCNC(=O)C=CC2=CC=C(C(=O)[O-])O2)CCO1	REAL300004316686	0	45	0.0	-73.15	361.52	6.10	-67.05
CC1(C)C[N@H+](CCNC(=O)C=CC2=CC=C(C(=O)[O-])O2)CCO1	REAL300004316686	1	45	0.0	-73.15	361.52	6.10	-67.05
CC1(C)C[N@@H+](CCNC(=O)C=CC2=CC=C(C(=O)[O-])O2)CCO1	REAL300004316686	1	45	0.0	-73.15	361.52	6.10	-67.05
CC1(C)CN(CCNC(=O)CCCN2C=CC(C(=O)[O-])=N2)CCO1	REAL300004316691	0	50	0.0	-94.75	390.61	5.81	-88.94
CC1(C)C[N@H+](CCNC(=O)CCCN2C=CC(C(=O)[O-])=N2)CCO1	REAL300004316691	1	50	0.0	-94.78	390.61	5.81	-88.97
CC1(C)C[N@@H+](CCNC(=O)CCCN2C=CC(C(=O)[O-])=N2)CCO1	REAL300004316691	1	50	0.0	-94.78	390.61	5.81	-88.97
CC1(C)CN(CCNC(=O)CC[C@@H]2C[C@H](C(=O)[O-])CO2)CCO1	REAL300004316693	0	51	0.0	-76.28	383.71	5.08	-71.20
CC1(C)C[N@H+](CCNC(=O)CC[C@@H]2C[C@H](C(=O)[O-])CO2)CCO1	REAL300004316693	1	51	0.0	-76.39	383.71	5.08	-71.31
CC1(C)C[N@@H+](CCNC(=O)CC[C@@H]2C[C@H](C(=O)[O-])CO2)CCO1	REAL300004316693	1	51	0.0	-76.39	383.71	5.08	-71.31
CC1(C)CN(CCNC(=O)C[N@@H+]2CCCC(C(=O)[O-])C2)CCO1	REAL300004316697	0	52	0.0	-50.57	378.60	4.24	-46.33
CC1(C)CN(CCNC(=O)C[N@H+]2CCCC(C(=O)[O-])C2)CCO1	REAL300004316697	1	52	0.0	-50.57	378.60	4.24	-46.33
CC1(C)CN(CCNC(=O)CCC2=CC=CN=C2C(=O)[O-])CCO1	REAL300004316720	0	49	0.0	-73.93	373.87	5.73	-68.20
CC1(C)C[N@H+](CCNC(=O)CCC2=CC=CN=C2C(=O)[O-])CCO1	REAL300004316720	1	49	0.0	-75.27	374.47	5.73	-69.54
CC1(C)C[N@@H+](CCNC(=O)CCC2=CC=CN=C2C(=O)[O-])CCO1	REAL300004316720	1	49	0.0	-75.27	374.47	5.73	-69.54
CC1(C)CN(CCNC(=O)/C=C/C2=CC=C(C(=O)[O-])C=C2)CCO1	REAL300004316722	0	48	0.0	-81.58	375.43	7.47	-74.11
CC1(C)C[N@H+](CCNC(=O)/C=C/C2=CC=C(C(=O)[O-])C=C2)CCO1	REAL300004316722	1	48	0.0	-81.60	375.43	7.48	-74.12
CC1(C)C[N@@H+](CCNC(=O)/C=C/C2=CC=C(C(=O)[O-])C=C2)CCO1	REAL300004316722	1	48	0.0	-81.60	375.43	7.48	-74.12
CC1(C)CN(CCNC(=O)C=CC2=CC=C(C(=O)[O-])N=C2)CCO1	REAL300004316729	0	47	0.0	-83.01	371.20	5.69	-77.32
CC1(C)C[N@H+](CCNC(=O)C=CC2=CC=C(C(=O)[O-])N=C2)CCO1	REAL300004316729	1	47	0.0	-82.99	371.21	5.69	-77.30
CC1(C)C[N@@H+](CCNC(=O)C=CC2=CC=C(C(=O)[O-])N=C2)CCO1	REAL300004316729	1	47	0.0	-82.99	371.21	5.69	-77.30
CC1=CC(C(=O)[O-])=CC=C1CC(=O)NCCN1CCOC(C)(C)C1	REAL300004316734	0	50	0.0	-89.35	382.28	7.40	-81.95
CC1=CC(C(=O)[O-])=CC=C1CC(=O)NCC[N@@H+]1CCOC(C)(C)C1	REAL300004316734	1	50	0.0	-89.41	382.29	7.43	-81.98
CC1=CC(C(=O)[O-])=CC=C1CC(=O)NCC[N@H+]1CCOC(C)(C)C1	REAL300004316734	1	50	0.0	-89.41	382.29	7.43	-81.98
CC1(C)CN(CCNC(=O)CC2=CC=C(C(=O)[O-])C(F)=C2)CCO1	REAL300004316736	0	47	0.0	-90.86	370.12	6.98	-83.88
CC1(C)C[N@H+](CCNC(=O)CC2=CC=C(C(=O)[O-])C(F)=C2)CCO1	REAL300004316736	1	47	0.0	-90.93	370.12	6.98	-83.95
CC1(C)C[N@@H+](CCNC(=O)CC2=CC=C(C(=O)[O-])C(F)=C2)CCO1	REAL300004316736	1	47	0.0	-90.93	370.12	6.98	-83.95
O=C([O-])C1CCC[N@@H+](CC(=O)NCCC2=CC=CC(O)=C2)C1	REAL300004316845	0	44	0.0	-52.47	349.23	5.34	-47.13
O=C([O-])C1CCC[N@H+](CC(=O)NCCC2=CC=CC(O)=C2)C1	REAL300004316845	1	44	0.0	-52.47	349.23	5.34	-47.13
CC(CNC(=O)C1=CC=C(C(=O)[O-])C=C1)CN1CCOCC1	REAL300004316923	0	44	0.0	-78.06	342.87	6.52	-71.54
CC(CNC(=O)C1=CC=C(C(=O)[O-])C=C1)C[NH+]1CCOCC1	REAL300004316923	1	44	0.0	-78.06	342.87	6.52	-71.54
CC(CNC(=O)C1=CC=CC(OCC(=O)[O-])=C1)CN1CCOCC1	REAL300004316924	0	48	0.0	-84.62	373.95	6.79	-77.83
CC(CNC(=O)C1=CC=CC(OCC(=O)[O-])=C1)C[NH+]1CCOCC1	REAL300004316924	1	48	0.0	-84.62	373.95	6.79	-77.83
CC(CNC(=O)C1=CC=CC(C(=O)[O-])=C1)CN1CCOCC1	REAL300004316925	0	44	0.0	-87.58	342.88	6.51	-81.07
CC(CNC(=O)C1=CC=CC(C(=O)[O-])=C1)C[NH+]1CCOCC1	REAL300004316925	1	44	0.0	-87.58	342.88	6.51	-81.07
CC(CNC(=O)C1=CC=C(C(=O)[O-])S1)CN1CCOCC1	REAL300004316926	0	41	0.0	-70.95	337.17	5.68	-65.27
CC(CNC(=O)C1=CC=C(C(=O)[O-])S1)C[NH+]1CCOCC1	REAL300004316926	1	41	0.0	-70.95	337.17	5.68	-65.27
CC(CNC(=O)C1=CC=CC(C(=O)[O-])=N1)CN1CCOCC1	REAL300004316927	0	43	0.0	-65.53	340.99	4.79	-60.74
CC(CNC(=O)C1=CC=CC(C(=O)[O-])=N1)C[NH+]1CCOCC1	REAL300004316927	1	43	0.0	-65.53	340.99	4.79	-60.74
CC(CNC(=O)C1=CC=CC=C1SC(C)C(=O)[O-])CN1CCOCC1	REAL300004316928	0	51	0.0	-85.03	395.69	8.28	-76.75
CC(CNC(=O)C1=CC=CC=C1SC(C)C(=O)[O-])C[NH+]1CCOCC1	REAL300004316928	1	51	0.0	-85.03	395.69	8.28	-76.75
CCOC1=CC(C(=O)NCC(C)CN2CCOCC2)=CC=C1OCC(=O)[O-]	REAL300004316929	0	55	0.0	-83.23	424.95	7.46	-75.77
CCOC1=CC(C(=O)NCC(C)C[NH+]2CCOCC2)=CC=C1OCC(=O)[O-]	REAL300004316929	1	55	0.0	-83.23	424.95	7.46	-75.77
CC(CNC(=O)CCC1=CC=C(C(=O)[O-])C=C1)CN1CCOCC1	REAL300004316930	0	50	0.0	-81.54	388.95	8.00	-73.54
CC(CNC(=O)CCC1=CC=C(C(=O)[O-])C=C1)C[NH+]1CCOCC1	REAL300004316930	1	50	0.0	-81.54	388.95	8.00	-73.54
CC(CNC(=O)C1=CC=NC(C(=O)[O-])=C1)CN1CCOCC1	REAL300004316931	0	43	0.0	-89.92	338.97	4.75	-85.17
CC(CNC(=O)C1=CC=NC(C(=O)[O-])=C1)C[NH+]1CCOCC1	REAL300004316931	1	43	0.0	-89.92	338.97	4.75	-85.17
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CC(CNC(=O)C1=CC(C(=O)[O-])=CC([N+](=O)[O-])=C1)CN1CCOCC1	REAL300004316934	0	46	0.0	-64.42	370.95	7.15	-57.27
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CC(CNC(=O)C1=CC(C(=O)[O-])=CC([N+](=O)[O-])=C1)C[NH+]1CCOCC1	REAL300004316935	1	46	0.0	-64.42	370.95	7.15	-57.27
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CC(CNC(=O)C1=CC(C(=O)[O-])=NN1C1=CC=CC=C1)CN1CCOCC1	REAL300004316937	0	51	0.0	-79.49	401.13	7.53	-71.96
CC(CNC(=O)C1=CC(C(=O)[O-])=NN1C1=CC=CC=C1)C[NH+]1CCOCC1	REAL300004316937	1	51	0.0	-79.49	401.13	7.53	-71.96
CC(CNC(=O)CCC1=CC=CC=C1C(=O)[O-])CN1CCOCC1	REAL300004316938	0	50	0.0	-74.45	380.40	7.74	-66.71
CC(CNC(=O)CCC1=CC=CC=C1C(=O)[O-])C[NH+]1CCOCC1	REAL300004316938	1	50	0.0	-74.45	380.40	7.74	-66.71
CC1=CC(C(=O)NCC(C)CN2CCOCC2)=CC(C)=C1OCC(=O)[O-]	REAL300004316939	0	54	0.0	-80.05	417.97	8.35	-71.70
CC1=CC(C(=O)NCC(C)C[NH+]2CCOCC2)=CC(C)=C1OCC(=O)[O-]	REAL300004316939	1	54	0.0	-80.05	417.97	8.35	-71.70
CC(CNC(=O)CC1=CC=CC(C(=O)[O-])=C1)CN1CCOCC1	REAL300004316940	0	47	0.0	-80.80	367.46	7.15	-73.65
CC(CNC(=O)CC1=CC=CC(C(=O)[O-])=C1)C[NH+]1CCOCC1	REAL300004316940	1	47	0.0	-80.80	367.46	7.15	-73.65
CC(CNC(=O)C1CCCC(C(=O)[O-])C1)CN1CCOCC1	REAL300004316941	0	50	0.0	-85.56	362.48	6.59	-78.97
CC(CNC(=O)C1CCCC(C(=O)[O-])C1)C[NH+]1CCOCC1	REAL300004316941	1	50	0.0	-85.56	362.48	6.59	-78.97
CC(CNC(=O)C1=CC=C(C(=O)[O-])N=C1)CN1CCOCC1	REAL300004316942	0	43	0.0	-77.87	338.76	4.74	-73.13
CC(CNC(=O)C1=CC=C(C(=O)[O-])N=C1)C[NH+]1CCOCC1	REAL300004316942	1	43	0.0	-77.87	338.76	4.74	-73.13
CC(CNC(=O)C1=CC=C(C(=O)[O-])C=N1)CN1CCOCC1	REAL300004316943	0	43	0.0	-68.50	340.28	4.79	-63.71
CC(CNC(=O)C1=CC=C(C(=O)[O-])C=N1)C[NH+]1CCOCC1	REAL300004316943	1	43	0.0	-68.50	340.28	4.79	-63.71
CC(CNC(=O)CC(C)(C)CC(=O)[O-])CN1CCOCC1	REAL300004316944	0	49	0.0	-75.92	352.04	5.94	-69.98
CC(CNC(=O)CC(C)(C)CC(=O)[O-])C[NH+]1CCOCC1	REAL300004316944	1	49	0.0	-75.92	352.04	5.94	-69.98
CC(CNC(=O)C1=CC=C(C(=O)[O-])C=C1F)CN1CCOCC1	REAL300004316945	0	44	0.0	-78.24	347.40	6.59	-71.65
CC(CNC(=O)C1=CC=C(C(=O)[O-])C=C1F)C[NH+]1CCOCC1	REAL300004316945	1	44	0.0	-78.24	347.40	6.59	-71.65
CC(CNC(=O)C1=CN=C(C(=O)[O-])C=N1)CN1CCOCC1	REAL300004316946	0	42	0.0	-71.05	335.87	2.93	-68.12
CC(CNC(=O)C1=CN=C(C(=O)[O-])C=N1)C[NH+]1CCOCC1	REAL300004316946	1	42	0.0	-71.05	335.87	2.93	-68.12
CC(CNC(=O)[C@H]1CC[C@H](C(=O)[O-])CC1)CN1CCOCC1	REAL300004316947	0	50	0.0	-76.37	367.73	6.75	-69.62
CC(CNC(=O)[C@H]1CC[C@H](C(=O)[O-])CC1)C[NH+]1CCOCC1	REAL300004316947	1	50	0.0	-76.37	367.73	6.75	-69.62
CC(CNC(=O)C1CCC(C(=O)[O-])CC1)CN1CCOCC1	REAL300004316948	0	50	0.0	-79.80	362.48	6.60	-73.20
CC(CNC(=O)C1CCC(C(=O)[O-])CC1)C[NH+]1CCOCC1	REAL300004316948	1	50	0.0	-79.80	362.48	6.60	-73.20
CC(CNC(=O)CC1=CC=C(C(=O)[O-])C=C1)CN1CCOCC1	REAL300004316949	0	47	0.0	-87.79	367.55	7.20	-80.59
CC(CNC(=O)CC1=CC=C(C(=O)[O-])C=C1)C[NH+]1CCOCC1	REAL300004316949	1	47	0.0	-87.79	367.55	7.20	-80.59
CC(CNC(=O)CN1C=C(C(=O)[O-])N=N1)CN1CCOCC1	REAL300004316950	0	43	0.0	-89.36	344.69	3.17	-86.19
CC(CNC(=O)CN1C=C(C(=O)[O-])N=N1)C[NH+]1CCOCC1	REAL300004316950	1	43	0.0	-89.36	344.69	3.17	-86.19
CC1=NC(C(=O)NCC(C)CN2CCOCC2)=CC=C1C(=O)[O-]	REAL300004316951	0	46	0.0	-68.59	356.55	5.30	-63.29
CC1=NC(C(=O)NCC(C)C[NH+]2CCOCC2)=CC=C1C(=O)[O-]	REAL300004316951	1	46	0.0	-68.59	356.55	5.30	-63.29
CC(CNC(=O)C1=CC(Br)=CC(C(=O)[O-])=C1)CN1CCOCC1	REAL300004316952	0	44	0.0	-77.37	364.08	7.08	-70.29
CC(CNC(=O)C1=CC(Br)=CC(C(=O)[O-])=C1)C[NH+]1CCOCC1	REAL300004316952	1	44	0.0	-77.37	364.08	7.08	-70.29
CC(CNC(=O)C1=CC=C(C(=O)[O-])C=C1)CN1CCOCC1	REAL300004316953	0	44	0.0	-78.06	342.87	6.52	-71.54
CC(CNC(=O)C1=CC=C(C(=O)[O-])C=C1)C[NH+]1CCOCC1	REAL300004316953	1	44	0.0	-78.06	342.87	6.52	-71.54
CC(CNC(=O)C1=CC=CC(CC(=O)[O-])=C1)CN1CCOCC1	REAL300004316954	0	47	0.0	-77.21	364.98	7.24	-69.97
CC(CNC(=O)C1=CC=CC(CC(=O)[O-])=C1)C[NH+]1CCOCC1	REAL300004316954	1	47	0.0	-77.21	364.98	7.24	-69.97
CC(CNC(=O)C1=CC=CC=C1C1=CC=CC=C1C(=O)[O-])CN1CCOCC1	REAL300004316955	0	54	0.0	-76.16	408.92	9.90	-66.26
CC(CNC(=O)C1=CC=CC=C1C1=CC=CC=C1C(=O)[O-])C[NH+]1CCOCC1	REAL300004316955	1	54	0.0	-76.16	408.92	9.90	-66.26
CC(CNC(=O)C1=C(CC(=O)[O-])OC=C1)CN1CCOCC1	REAL300004316956	0	44	0.0	-79.87	345.31	5.44	-74.43
CC(CNC(=O)C1=C(CC(=O)[O-])OC=C1)C[NH+]1CCOCC1	REAL300004316956	1	44	0.0	-79.87	345.31	5.44	-74.43
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CC(CNC(=O)C1=CC(C(=O)[O-])=CC=N1)CN1CCOCC1	REAL300004316958	0	43	0.0	-75.94	340.48	4.80	-71.14
CC(CNC(=O)C1=CC(C(=O)[O-])=CC=N1)C[NH+]1CCOCC1	REAL300004316958	1	43	0.0	-75.94	340.48	4.80	-71.14
CC(CNC(=O)CC1CCC(C(=O)[O-])CC1)CN1CCOCC1	REAL300004316959	0	53	0.0	-82.49	387.68	7.45	-75.04
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CC(CNC(=O)C12CCC(C(=O)[O-])(CC1)C2)CN1CCOCC1	REAL300004316960	0	51	0.0	-85.42	376.98	6.92	-78.50
CC(CNC(=O)C12CCC(C(=O)[O-])(CC1)C2)C[NH+]1CCOCC1	REAL300004316960	1	51	0.0	-85.42	376.98	6.92	-78.50
CC(CNC(=O)C12CCC(C(=O)[O-])(CC1)CC2)CN1CCOCC1	REAL300004316961	0	54	0.0	-79.44	386.58	7.44	-72.00
CC(CNC(=O)C12CCC(C(=O)[O-])(CC1)CC2)C[NH+]1CCOCC1	REAL300004316961	1	54	0.0	-79.44	386.58	7.44	-72.00
CC(CNC(=O)CC(C)(C)CC(=O)[O-])CN1CCOCC1	REAL300004316962	0	49	0.0	-75.92	352.04	5.94	-69.98
CC(CNC(=O)CC(C)(C)CC(=O)[O-])C[NH+]1CCOCC1	REAL300004316962	1	49	0.0	-75.92	352.04	5.94	-69.98
CC(CNC(=O)C1=CC=NC2=C(C(=O)[O-])C=NN21)CN1CCOCC1	REAL300004316963	0	46	0.0	-79.35	364.74	5.83	-73.52
CC(CNC(=O)C1=CC=NC2=C(C(=O)[O-])C=NN21)C[NH+]1CCOCC1	REAL300004316963	1	46	0.0	-79.35	364.74	5.83	-73.52
CC(CNC(=O)C1=C(CC(=O)[O-])C2=CC=CC=C2N1)CN1CCOCC1	REAL300004316964	0	51	0.0	-85.26	395.03	7.23	-78.03
CC(CNC(=O)C1=C(CC(=O)[O-])C2=CC=CC=C2N1)C[NH+]1CCOCC1	REAL300004316964	1	51	0.0	-85.26	395.03	7.23	-78.03
CC(CNC(=O)CC1CCCC2=CC=C(C(=O)[O-])C=C21)CN1CCOCC1	REAL300004316965	0	57	0.0	-75.94	421.78	9.41	-66.53
CC(CNC(=O)CC1CCCC2=CC=C(C(=O)[O-])C=C21)C[NH+]1CCOCC1	REAL300004316965	1	57	0.0	-75.94	421.78	9.41	-66.53
CC1=C(C(=O)NCC(C)CN2CCOCC2)C=C(C(=O)[O-])O1	REAL300004316966	0	44	0.0	-70.78	346.01	5.67	-65.11
CC1=C(C(=O)NCC(C)C[NH+]2CCOCC2)C=C(C(=O)[O-])O1	REAL300004316966	1	44	0.0	-70.78	346.01	5.67	-65.11
CC1=C(C(=O)[O-])OC(C(=O)NCC(C)CN2CCOCC2)=C1	REAL300004316967	0	44	0.0	-66.75	347.23	5.49	-61.26
CC1=C(C(=O)[O-])OC(C(=O)NCC(C)C[NH+]2CCOCC2)=C1	REAL300004316967	1	44	0.0	-66.75	347.23	5.49	-61.26
CC(CNC(=O)CN1C=C(C(=O)[O-])C=N1)CN1CCOCC1	REAL300004316968	0	44	0.0	-85.63	349.62	4.66	-80.97
CC(CNC(=O)CN1C=C(C(=O)[O-])C=N1)C[NH+]1CCOCC1	REAL300004316968	1	44	0.0	-85.63	349.62	4.66	-80.97
CC(CNC(=O)C1=CC=C(C=CC(=O)[O-])O1)CN1CCOCC1	REAL300004316969	0	45	0.0	-69.81	362.43	6.10	-63.71
CC(CNC(=O)C1=CC=C(C=CC(=O)[O-])O1)C[NH+]1CCOCC1	REAL300004316969	1	45	0.0	-69.81	362.43	6.10	-63.71
CC(CNC(=O)C1(C(=O)[O-])CC2(CCC2)C1)CN1CCOCC1	REAL300004316970	0	51	0.0	-57.93	373.45	7.31	-50.62
CC(CNC(=O)C1(C(=O)[O-])CC2(CCC2)C1)C[NH+]1CCOCC1	REAL300004316970	1	51	0.0	-57.93	373.45	7.31	-50.62
CC(CNC(=O)C1=CC=C(OCC(=O)[O-])C=C1)CN1CCOCC1	REAL300004316971	0	48	0.0	-77.70	373.88	6.80	-70.90
CC(CNC(=O)C1=CC=C(OCC(=O)[O-])C=C1)C[NH+]1CCOCC1	REAL300004316971	1	48	0.0	-77.70	373.88	6.80	-70.90
CC(CNC(=O)C1CC(C(=O)[O-])=NN1C1=CC=CC=C1)CN1CCOCC1	REAL300004316972	0	53	0.0	-85.37	411.34	7.11	-78.26
CC(CNC(=O)C1CC(C(=O)[O-])=NN1C1=CC=CC=C1)C[NH+]1CCOCC1	REAL300004316972	1	53	0.0	-85.37	411.34	7.11	-78.26
CC(CNC(=O)CCSCC(=O)[O-])CN1CCOCC1	REAL300004316973	0	44	0.0	-74.74	352.71	5.71	-69.03
CC(CNC(=O)CCSCC(=O)[O-])C[NH+]1CCOCC1	REAL300004316973	1	44	0.0	-74.74	352.71	5.71	-69.03
CC(CNC(=O)C1=CC=C(C(=O)[O-])C=N1)CN1CCOCC1	REAL300004316974	0	43	0.0	-68.50	340.28	4.79	-63.71
CC(CNC(=O)C1=CC=C(C(=O)[O-])C=N1)C[NH+]1CCOCC1	REAL300004316974	1	43	0.0	-68.50	340.28	4.79	-63.71
CC(CNC(=O)C1=CC(C(=O)[O-])=NN1C)CN1CCOCC1	REAL300004316975	0	44	0.0	-76.04	345.32	4.17	-71.87
CC(CNC(=O)C1=CC(C(=O)[O-])=NN1C)C[NH+]1CCOCC1	REAL300004316975	1	44	0.0	-76.04	345.32	4.17	-71.87
CC(CNC(=O)[C@H]1C[C@@H](C)[C@H](C(=O)[O-])O1)CN1CCOCC1	REAL300004316976	0	48	0.0	-83.28	365.33	6.06	-77.22
CC(CNC(=O)[C@H]1C[C@@H](C)[C@H](C(=O)[O-])O1)C[NH+]1CCOCC1	REAL300004316976	1	48	0.0	-83.28	365.33	6.06	-77.22
CC(CNC(=O)C(C)(C)CCC(=O)[O-])CN1CCOCC1	REAL300004316977	0	49	0.0	-77.96	360.75	6.04	-71.92
CC(CNC(=O)C(C)(C)CCC(=O)[O-])C[NH+]1CCOCC1	REAL300004316977	1	49	0.0	-77.96	360.75	6.04	-71.92
CC(CNC(=O)C1=CC=C(CC(=O)[O-])C=C1)CN1CCOCC1	REAL300004316978	0	47	0.0	-74.83	365.06	7.29	-67.54
CC(CNC(=O)C1=CC=C(CC(=O)[O-])C=C1)C[NH+]1CCOCC1	REAL300004316978	1	47	0.0	-74.83	365.06	7.29	-67.54
CC(CNC(=O)C1=CC=C(C=CC(=O)[O-])C=C1)CN1CCOCC1	REAL300004316979	0	48	0.0	-82.11	374.95	7.81	-74.30
CC(CNC(=O)C1=CC=C(C=CC(=O)[O-])C=C1)C[NH+]1CCOCC1	REAL300004316979	1	48	0.0	-82.11	374.95	7.81	-74.30
CC(CNC(=O)C=CC1=CC(C(=O)[O-])=CO1)CN1CCOCC1	REAL300004316980	0	45	0.0	-78.08	361.95	5.96	-72.12
CC(CNC(=O)C=CC1=CC(C(=O)[O-])=CO1)C[NH+]1CCOCC1	REAL300004316980	1	45	0.0	-78.08	361.95	5.96	-72.12
CC(CNC(=O)C1=CC=CC=C1CCC(=O)[O-])CN1CCOCC1	REAL300004316981	0	50	0.0	-82.43	378.24	8.06	-74.37
CC(CNC(=O)C1=CC=CC=C1CCC(=O)[O-])C[NH+]1CCOCC1	REAL300004316981	1	50	0.0	-82.43	378.24	8.06	-74.37
CC(CNC(=O)COCC1=C(C(=O)[O-])N=CO1)CN1CCOCC1	REAL300004316982	0	47	0.0	-86.81	375.64	2.26	-84.55
CC(CNC(=O)COCC1=C(C(=O)[O-])N=CO1)C[NH+]1CCOCC1	REAL300004316982	1	47	0.0	-86.81	375.64	2.26	-84.55
CC(CNC(=O)C=CC1=CC=C(C(=O)[O-])O1)CN1CCOCC1	REAL300004316983	0	45	0.0	-73.99	363.49	6.32	-67.67
CC(CNC(=O)C=CC1=CC=C(C(=O)[O-])O1)C[NH+]1CCOCC1	REAL300004316983	1	45	0.0	-73.99	363.49	6.32	-67.67
CC1=CC=C(C(=O)NCC(C)CN2CCOCC2)C=C1C(=O)[O-]	REAL300004316984	0	47	0.0	-86.96	358.86	7.05	-79.91
CC1=CC=C(C(=O)NCC(C)C[NH+]2CCOCC2)C=C1C(=O)[O-]	REAL300004316984	1	47	0.0	-86.96	358.86	7.05	-79.91
CC(CNC(=O)C1=CN=CC(C(=O)[O-])=C1)CN1CCOCC1	REAL300004316985	0	43	0.0	-79.72	338.04	4.73	-74.99
CC(CNC(=O)C1=CN=CC(C(=O)[O-])=C1)C[NH+]1CCOCC1	REAL300004316985	1	43	0.0	-79.72	338.04	4.73	-74.99
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CC(CNC(=O)CN1C=CC(C(=O)[O-])=N1)CN1CCOCC1	REAL300004316987	0	44	0.0	-95.47	348.95	4.68	-90.79
CC(CNC(=O)CN1C=CC(C(=O)[O-])=N1)C[NH+]1CCOCC1	REAL300004316987	1	44	0.0	-95.47	348.95	4.68	-90.79
CC(CNC(=O)CCCN1C=CC(C(=O)[O-])=N1)CN1CCOCC1	REAL300004316988	0	50	0.0	-95.78	392.56	6.05	-89.73
CC(CNC(=O)CCCN1C=CC(C(=O)[O-])=N1)C[NH+]1CCOCC1	REAL300004316988	1	50	0.0	-95.78	392.56	6.05	-89.73
CC(CNC(=O)[C@H]1CC[C@@H](CCC(=O)[O-])O1)CN1CCOCC1	REAL300004316989	0	51	0.0	-84.89	386.81	6.48	-78.41
CC(CNC(=O)[C@H]1CC[C@@H](CCC(=O)[O-])O1)C[NH+]1CCOCC1	REAL300004316989	1	51	0.0	-84.89	386.81	6.48	-78.41
CC(CNC(=O)CC[C@@H]1C[C@H](C(=O)[O-])CO1)CN1CCOCC1	REAL300004316990	0	51	0.0	-77.61	385.82	5.33	-72.28
CC(CNC(=O)CC[C@@H]1C[C@H](C(=O)[O-])CO1)C[NH+]1CCOCC1	REAL300004316990	1	51	0.0	-77.61	385.82	5.33	-72.28
CC1=C(C(=O)NCC(C)CN2CCOCC2)OC(C(=O)[O-])=C1	REAL300004316991	0	44	0.0	-66.79	347.11	5.59	-61.20
CC1=C(C(=O)NCC(C)C[NH+]2CCOCC2)OC(C(=O)[O-])=C1	REAL300004316991	1	44	0.0	-66.79	347.11	5.59	-61.20
CC(CNC(=O)[C@@H]1C2C=CC(CC2)[C@@H]1C(=O)[O-])CN1CCOCC1	REAL300004316992	0	52	0.0	-54.59	363.52	7.83	-46.76
CC(CNC(=O)[C@@H]1C2C=CC(CC2)[C@@H]1C(=O)[O-])C[NH+]1CCOCC1	REAL300004316992	1	52	0.0	-54.59	363.52	7.83	-46.76
CC(CNC(=O)[C@H]1CCCC[C@H]1C(=O)[O-])CN1CCOCC1	REAL300004316993	0	50	0.0	-78.34	356.26	7.27	-71.07
CC(CNC(=O)[C@H]1CCCC[C@H]1C(=O)[O-])C[NH+]1CCOCC1	REAL300004316993	1	50	0.0	-78.34	356.26	7.27	-71.07
CC(CNC(=O)C[N@@H+]1CCCC(C(=O)[O-])C1)CN1CCOCC1	REAL300004316994	0	52	0.0	-46.55	376.31	4.25	-42.30
CC(CNC(=O)C1(C(=O)[O-])CC1C1=CC=CC=C1)CN1CCOCC1	REAL300004316995	0	51	0.0	-58.47	382.82	8.55	-49.92
CC(CNC(=O)C1(C(=O)[O-])CC1C1=CC=CC=C1)C[NH+]1CCOCC1	REAL300004316995	1	51	0.0	-58.47	382.82	8.55	-49.92
CC(CNC(=O)C1=C(CC(=O)[O-])C2=CC=CC=C2N1)CN1CCOCC1	REAL300004316996	0	51	0.0	-85.26	395.03	7.23	-78.03
CC(CNC(=O)C1=C(CC(=O)[O-])C2=CC=CC=C2N1)C[NH+]1CCOCC1	REAL300004316996	1	51	0.0	-85.26	395.03	7.23	-78.03
CC(CNC(=O)CN1C=C(C(=O)[O-])C2=CC=CC=C21)CN1CCOCC1	REAL300004316997	0	51	0.0	-95.99	400.89	8.64	-87.35
CC(CNC(=O)CN1C=C(C(=O)[O-])C2=CC=CC=C21)C[NH+]1CCOCC1	REAL300004316997	1	51	0.0	-95.99	400.89	8.64	-87.35
CC(CNC(=O)C1CC2(CC2C(=O)[O-])C1)CN1CCOCC1	REAL300004316998	0	48	0.0	-84.20	365.80	6.90	-77.30
CC(CNC(=O)C1CC2(CC2C(=O)[O-])C1)C[NH+]1CCOCC1	REAL300004316998	1	48	0.0	-84.20	365.80	6.90	-77.30
CC(CNC(=O)[C@H]1C[C@]1(C(=O)[O-])C(C)C)CN1CCOCC1	REAL300004316999	0	50	0.0	-76.05	376.14	7.56	-68.49
CC(CNC(=O)[C@H]1C[C@]1(C(=O)[O-])C(C)C)C[NH+]1CCOCC1	REAL300004316999	1	50	0.0	-76.05	376.14	7.56	-68.49
CC1=CC=C(C(=O)[O-])C=C1C(=O)NCC(C)CN1CCOCC1	REAL300004317000	0	47	0.0	-66.22	358.71	7.18	-59.04
CC1=CC=C(C(=O)[O-])C=C1C(=O)NCC(C)C[NH+]1CCOCC1	REAL300004317000	1	47	0.0	-66.22	358.71	7.18	-59.04
CC(CNC(=O)C1=C(C(=O)[O-])SC=C1)C[NH+]1CCOCC1	REAL300004317001	1	41	0.0	-84.82	331.30	6.45	-78.37
CC1=C(C(=O)[O-])C=NC=C1C(=O)NCC(C)C[NH+]1CCOCC1	REAL300004317002	1	46	0.0	-75.08	348.39	5.28	-69.80
CC1=CC(C(=O)[O-])=CC=C1C(=O)NCC(C)C[NH+]1CCOCC1	REAL300004317003	1	47	0.0	-78.01	358.90	7.19	-70.82
CC(CNC(=O)C1=CC=C(C(=O)[O-])C=C1Cl)C[NH+]1CCOCC1	REAL300004317004	1	44	0.0	-76.73	355.36	7.01	-69.72
CC(CNC(=O)C1CC2(CC(C(=O)[O-])C2)C1)C[NH+]1CCOCC1	REAL300004317005	1	51	0.0	-79.55	383.97	7.39	-72.16
COC1=CC(C(=O)[O-])=NC(C(=O)NCC(C)C[NH+]2CCOCC2)=C1	REAL300004317006	1	47	0.0	-63.79	370.73	4.12	-59.67
CC(CNC(=O)C1=CC=C(C(=O)[O-])N1C)C[NH+]1CCOCC1	REAL300004317007	1	45	0.0	-78.29	345.50	5.72	-72.57
CC(CNC(=O)C1=CC=C(CCC(=O)[O-])C=C1)C[NH+]1CCOCC1	REAL300004317008	1	50	0.0	-76.99	386.46	8.09	-68.90
CC1=NNC(C(=O)NCC(C)C[NH+]2CCOCC2)=C1C(=O)[O-]	REAL300004317009	1	44	0.0	-80.15	338.44	4.33	-75.82
CC(CNC(=O)C1CC2(C1)C(C(=O)[O-])C2(F)F)C[NH+]1CCOCC1	REAL300004317010	1	48	0.0	-80.86	372.47	7.70	-73.16
CC(CNC(=O)C1=CSC(C(=O)[O-])=N1)C[NH+]1CCOCC1	REAL300004317011	1	40	0.0	-63.26	332.55	3.66	-59.60
CC1=C(C(=O)NCC(C)C[NH+]2CCOCC2)C=C(C(=O)[O-])S1	REAL300004317012	1	44	0.0	-67.03	352.05	6.33	-60.70
CC(CNC(=O)C1=CC2=C(SC(C(=O)[O-])=C2)S1)C[NH+]1CCOCC1	REAL300004317013	1	44	0.0	-78.91	372.69	7.09	-71.82
COC1=CC(C(=O)[O-])=C(Cl)C(C(=O)NCC(C)C[NH+]2CCOCC2)=C1	REAL300004317014	1	48	0.0	-80.64	380.59	6.19	-74.45
CC1=C(C(=O)[O-])C=CC(F)=C1C(=O)NCC(C)C[NH+]1CCOCC1	REAL300004317015	1	47	0.0	-70.79	370.66	6.92	-63.87
CC(CNC(=O)C1=CC2=C(C(=O)[O-])C=CC=C2S1)C[NH+]1CCOCC1	REAL300004317016	1	47	0.0	-86.43	378.04	7.80	-78.63
CC(CNC(=O)CCC1=CC=CN=C1C(=O)[O-])C[NH+]1CCOCC1	REAL300004317017	1	49	0.0	-77.98	376.44	5.97	-72.01
CC(CNC(=O)C12CC(C(=O)[O-])(C1)CO2)C[NH+]1CCOCC1	REAL300004317018	1	46	0.0	-71.73	353.33	4.10	-67.63
CC(CNC(=O)/C=C/C1=CC=C(C(=O)[O-])C=C1)C[NH+]1CCOCC1	REAL300004317019	1	48	0.0	-81.49	377.40	7.70	-73.79
CC(CNC(=O)C1(C(=O)[O-])CC2(CCC2)C1)C[NH+]1CCOCC1	REAL300004317020	1	51	0.0	-57.93	373.45	7.31	-50.62
CC(CNC(=O)C1=C(C(=O)[O-])C=NN1C)C[NH+]1CCOCC1	REAL300004317021	1	44	0.0	-74.34	348.84	3.94	-70.40
CC(CNC(=O)C1=CC2=C(N1)C(C(=O)[O-])=CS2)C[NH+]1CCOCC1	REAL300004317022	1	45	0.0	-68.82	368.05	5.52	-63.30
CC(CNC(=O)C1=CC2=C(C=C(C(=O)[O-])S2)N1)C[NH+]1CCOCC1	REAL300004317023	1	45	0.0	-79.33	368.24	5.67	-73.66
CC(CNC(=O)C1=CC2=C(N1)C(C(=O)[O-])=CO2)C[NH+]1CCOCC1	REAL300004317024	1	45	0.0	-70.37	359.39	4.66	-65.71
CC1=C(C(=O)[O-])C=CC=C1C(=O)NCC(C)C[NH+]1CCOCC1	REAL300004317025	1	47	0.0	-84.52	353.02	7.08	-77.44
CC(CNC(=O)C=CC1=CC=C(C(=O)[O-])N=C1)C[NH+]1CCOCC1	REAL300004317026	1	47	0.0	-82.85	373.17	5.92	-76.93
CC(CNC(=O)C1=CC(C(=O)[O-])=CS1)C[NH+]1CCOCC1	REAL300004317027	1	41	0.0	-82.55	336.10	5.53	-77.02
CC(CNC(=O)[C@@H]1[C@H]2CC[C@H](O2)[C@@H]1C(=O)[O-])C[NH+]1CCOCC1	REAL300004317028	1	49	0.0	-72.33	363.16	4.90	-67.43
CC(CNC(=O)C1=CC=CC2=C(C(=O)[O-])C=CC=C12)C[NH+]1CCOCC1	REAL300004317029	1	50	0.0	-84.43	378.88	8.59	-75.84
CC(CNC(=O)[C@@]1(C(C)C)C[C@H]1C(=O)[O-])C[NH+]1CCOCC1	REAL300004317030	1	50	0.0	-64.54	371.40	6.43	-58.11
CC1=CC(C(=O)[O-])=CC=C1CC(=O)NCC(C)C[NH+]1CCOCC1	REAL300004317031	1	50	0.0	-89.20	384.26	7.66	-81.54
CC(CNC(=O)CC1=CC(C(=O)[O-])=CS1)C[NH+]1CCOCC1	REAL300004317032	1	44	0.0	-85.12	359.09	6.33	-78.79
CC(CNC(=O)CC1=CC=C(C(=O)[O-])C(F)=C1)C[NH+]1CCOCC1	REAL300004317033	1	47	0.0	-90.75	372.09	7.23	-83.52
CC(CNC(=O)C1=C2CCCCC2=C(C(=O)[O-])S1)C[NH+]1CCOCC1	REAL300004317034	1	51	0.0	-71.75	391.88	8.06	-63.69
CC(CNC(=O)C12CCC(C(=O)[O-])(CC1)CC2)C[NH+]1CCOCC1	REAL300004317035	1	54	0.0	-79.44	386.58	7.44	-72.00
CC1CCC(C)[NH+]1CCN1CCN(C(=O)C2=CC=C(C(=O)[O-])C=C2)CC1	REAL300004317036	0	55	0.0	-71.06	397.03	8.35	-62.71
CC1CCC(C)[NH+]1CCN1CCN(C(=O)C2=CC=CC(OCC(=O)[O-])=C2)CC1	REAL300004317037	0	59	0.0	-78.10	428.07	8.64	-69.46
CC1CCC(C)[NH+]1CCN1CCN(C(=O)C2=CC=CC(C(=O)[O-])=C2)CC1	REAL300004317038	0	55	0.0	-81.03	397.00	8.35	-72.68
CC1CCC(C)[NH+]1CCN1CCN(C(=O)C2=CC=C(C(=O)[O-])S2)CC1	REAL300004317039	0	52	0.0	-67.78	391.61	7.55	-60.23
CC1CCC(C)[NH+]1CCN1CCN(C(=O)C2=CC=CC(C(=O)[O-])=N2)CC1	REAL300004317040	0	54	0.0	-62.78	394.92	7.43	-55.35
CC1CCC(C)[NH+]1CCN1CCN(C(=O)CCC2=CC=C(C(=O)[O-])C=C2)CC1	REAL300004317041	0	61	0.0	-75.80	445.57	10.26	-65.54
CC1CCC(C)[NH+]1CCN1CCN(C(=O)C2=CC=NC(C(=O)[O-])=C2)CC1	REAL300004317042	0	54	0.0	-82.51	392.91	6.58	-75.93
CC1CCC(C)[NH+]1CCN1CCN(C(=O)C=CC2=CC=C(C(=O)[O-])C=C2)CC1	REAL300004317043	0	59	0.0	-75.47	432.90	9.92	-65.55
CC1CCC(C)[NH+]1CCN1CCN(C(=O)C2=CC=C(C(=O)[O-])O2)CC1	REAL300004317044	0	52	0.0	-59.35	383.11	7.17	-52.18
CC1CCC(C)[NH+]1CCN1CCN(C(=O)CCC2=CC=CC=C2C(=O)[O-])CC1	REAL300004317045	0	61	0.0	-69.22	436.68	9.99	-59.23
CC1CCC(C)[NH+]1CCN1CCN(C(=O)CC2=CC=CC(C(=O)[O-])=C2)CC1	REAL300004317046	0	58	0.0	-84.71	424.18	9.44	-75.27
CC1CCC(C)[NH+]1CCN1CCN(C(=O)C2(C(=O)[O-])CC2)CC1	REAL300004317047	0	52	0.0	-62.67	371.02	6.90	-55.77
CC1CCC(C)[NH+]1CCN1CCN(C(=O)C2(C(=O)[O-])CC2)CC1	REAL300004317048	0	52	0.0	-62.67	371.02	6.90	-55.77
CC1CCC(C)[NH+]1CCN1CCN(C(=O)C2CCCC(C(=O)[O-])C2)CC1	REAL300004317049	0	61	0.0	-68.40	415.03	8.54	-59.86
CC1CCC(C)[NH+]1CCN1CCN(C(=O)C2=CC=C(C(=O)[O-])N=C2)CC1	REAL300004317050	0	54	0.0	-71.31	392.80	6.50	-64.81
CC1CCC(C)[NH+]1CCN1CCN(C(=O)C2=CC=C(C(=O)[O-])C=N2)CC1	REAL300004317051	0	54	0.0	-61.99	394.10	7.51	-54.48
CC1CCC(C)[NH+]1CCN1CCN(C(=O)CC(C)(C)CC(=O)[O-])CC1	REAL300004317052	0	60	0.0	-72.75	408.70	8.19	-64.56
CC1CCC(C)[NH+]1CCN1CCN(C(=O)C2=CC=C(C(=O)[O-])C=C2F)CC1	REAL300004317053	0	55	0.0	-70.75	402.13	8.40	-62.35
CC1CCC(C)[NH+]1CCN1CCN(C(=O)C2=CN=C(C(=O)[O-])C=N2)CC1	REAL300004317054	0	53	0.0	-64.37	389.40	5.64	-58.73
CC1CCC(C)[NH+]1CCN1CCN(C(=O)[C@H]2CC[C@H](C(=O)[O-])CC2)CC1	REAL300004317055	0	61	0.0	-71.24	425.06	8.80	-62.44
CC1CCC(C)[NH+]1CCN1CCN(C(=O)C2CCC(C(=O)[O-])CC2)CC1	REAL300004317056	0	61	0.0	-82.44	414.03	8.52	-73.92
CC1CCC(C)[NH+]1CCN1CCN(C(=O)CC2=CC=C(C(=O)[O-])C=C2)CC1	REAL300004317057	0	58	0.0	-84.89	424.18	9.45	-75.44
CC1CCC(C)[NH+]1CCN1CCN(C(=O)CN2C=C(C(=O)[O-])N=N2)CC1	REAL300004317058	0	54	0.0	-87.06	401.35	5.37	-81.69
CC1=NC(C(=O)N2CCN(CC[NH+]3C(C)CCC3C)CC2)=CC=C1C(=O)[O-]	REAL300004317059	0	57	0.0	-65.11	414.50	8.05	-57.06
CC1CCC(C)[NH+]1CCN1CCN(C(=O)C2=CC=C(C(=O)[O-])C=C2)CC1	REAL300004317060	0	55	0.0	-71.06	397.03	8.35	-62.71
CC1CCC(C)[NH+]1CCN1CCN(C(=O)[C@H]2CC[C@@H](C(=O)[O-])C2)CC1	REAL300004317061	0	58	0.0	-81.48	405.16	8.11	-73.37
CC1CCC(C)[NH+]1CCN1CCN(C(=O)C2=CC=CC(CC(=O)[O-])=C2)CC1	REAL300004317062	0	58	0.0	-72.72	420.06	9.12	-63.60
CC1CCC(C)[NH+]1CCN1CCN(C(=O)C2=C(CC(=O)[O-])OC=C2)CC1	REAL300004317063	0	55	0.0	-81.45	400.90	7.23	-74.22
CC1=COC(CC(=O)[O-])=C1C(=O)N1CCN(CC[NH+]2C(C)CCC2C)CC1	REAL300004317064	0	58	0.0	-54.67	419.72	7.94	-46.73
CC1CCC(C)[NH+]1CCN1CCN(C(=O)C2=CC(C(=O)[O-])=CC=N2)CC1	REAL300004317065	0	54	0.0	-72.49	394.51	7.46	-65.03
CC1CCC(C)[NH+]1CCN1CCN(C(=O)C23CC(C(=O)[O-])(C2)C3)CC1	REAL300004317066	0	56	0.0	-69.39	401.37	8.28	-61.11
CC1CCC(C)[NH+]1CCN1CCN(C(=O)C2(C(=O)[O-])CCC2)CC1	REAL300004317067	0	55	0.0	-60.72	380.61	7.30	-53.42
CC1CCC(C)[NH+]1CCN1CCN(C(=O)C(C)(C)C(=O)[O-])CC1	REAL300004317068	0	54	0.0	-57.45	374.64	6.56	-50.89
CC1CCC(C)[NH+]1CCN1CCN(C(=O)CC2CCC(C(=O)[O-])CC2)CC1	REAL300004317069	0	64	0.0	-70.01	436.00	9.43	-60.58
CC1CCC(C)[NH+]1CCN1CCN(C(=O)C23CCC(C(=O)[O-])(CC2)C3)CC1	REAL300004317070	0	62	0.0	-81.65	425.74	8.80	-72.85
CC1CCC(C)[NH+]1CCN1CCN(C(=O)C23CCC(C(=O)[O-])(CC2)CC3)CC1	REAL300004317071	0	65	0.0	-72.59	434.51	9.07	-63.52
CC1CCC(C)[NH+]1CCN1CCN(C(=O)CC(C)(C)CC(=O)[O-])CC1	REAL300004317072	0	60	0.0	-72.75	408.70	8.19	-64.56
CC1CCC(C)[NH+]1CCN1CCN(C(=O)CCCC(=O)[O-])CC1	REAL300004317073	0	54	0.0	-77.09	386.31	7.37	-69.72
CC(CC(=O)[O-])CC(=O)N1CCN(CC[NH+]2C(C)CCC2C)CC1	REAL300004317074	0	57	0.0	-75.72	398.92	7.83	-67.89
CC1CCC(C)[NH+]1CCN1CCN(C(=O)C2=NOC(C(=O)[O-])=C2)CC1	REAL300004317075	0	51	0.0	-61.56	376.36	6.39	-55.17
CC1CCC(C)[NH+]1CCN1CCN(C(=O)C2(C(=O)[O-])CCCC2)CC1	REAL300004317076	0	58	0.0	-63.85	394.63	7.77	-56.08
CC1=C(C(=O)N2CCN(CC[NH+]3C(C)CCC3C)CC2)C=C(C(=O)[O-])O1	REAL300004317077	0	55	0.0	-68.24	404.44	7.67	-60.57
CC1=C(C(=O)[O-])OC(C(=O)N2CCN(CC[NH+]3C(C)CCC3C)CC2)=C1	REAL300004317078	0	55	0.0	-60.57	400.97	7.72	-52.85
CC1CCC(C)[NH+]1CCN1CCN(C(=O)CN2C=C(C(=O)[O-])C=N2)CC1	REAL300004317079	0	55	0.0	-81.48	406.18	6.84	-74.64
CC1CCC(C)[NH+]1CCN1CCN(C(=O)C2=CC=C(C=CC(=O)[O-])O2)CC1	REAL300004317080	0	56	0.0	-62.31	416.17	8.35	-53.96
CC1CCC(C)[NH+]1CCN1CCN(C(=O)C2(C(=O)[O-])CC3(CCC3)C2)CC1	REAL300004317081	0	62	0.0	-62.76	426.10	8.96	-53.80
CC1CCC(C)[NH+]1CCN1CCN(C(=O)C2=CC=C(OCC(=O)[O-])C=C2)CC1	REAL300004317082	0	59	0.0	-70.77	430.78	8.70	-62.07
CC1CCC(C)[NH+]1CCN1CCN(C(=O)CCSCC(=O)[O-])CC1	REAL300004317083	0	55	0.0	-70.22	409.34	7.96	-62.26
CC1CCC(C)[NH+]1CCN1CCN(C(=O)C2=CC=C(C(=O)[O-])C=N2)CC1	REAL300004317084	0	54	0.0	-61.99	394.10	7.51	-54.48
CC1CCC(C)[NH+]1CCN1CCN(C(=O)COCC(=O)[O-])CC1	REAL300004317085	0	52	0.0	-79.77	378.47	6.64	-73.13
CC1CCC(C)[NH+]1CCN1CCN(C(=O)C2=CC(C(=O)[O-])=NN2C)CC1	REAL300004317086	0	55	0.0	-68.65	398.14	6.10	-62.55
CC1CCC(C)[NH+]1CCN1CCN(C(=O)[C@H]2C[C@@H](C)[C@H](C(=O)[O-])O2)CC1	REAL300004317087	0	59	0.0	-79.93	418.05	8.08	-71.85
CC1CCC(C)[NH+]1CCN1CCN(C(=O)C(C)(C)CCC(=O)[O-])CC1	REAL300004317088	0	60	0.0	-80.18	409.51	7.76	-72.42
CC1CCC(C)[NH+]1CCN1CCN(C(=O)C2=CC=C(CC(=O)[O-])C=C2)CC1	REAL300004317089	0	58	0.0	-65.20	419.98	9.13	-56.07
CC1CCC(C)[NH+]1CCN1CCN(C(=O)C2=CC=C(C=CC(=O)[O-])C=C2)CC1	REAL300004317090	0	59	0.0	-74.23	431.87	9.72	-64.51
CC1CCC(C)[NH+]1CCN1CCN(C(=O)C=CC2=CC(C(=O)[O-])=CO2)CC1	REAL300004317091	0	56	0.0	-72.99	417.44	8.17	-64.82
CC1CCC(C)[NH+]1CCN1CCN(C(=O)C2=CC=CC=C2CCC(=O)[O-])CC1	REAL300004317092	0	61	0.0	-76.18	438.49	9.86	-66.32
CC1CCC(C)[NH+]1CCN1CCN(C(=O)COCC2=C(C(=O)[O-])N=CO2)CC1	REAL300004317093	0	58	0.0	-83.63	432.27	4.53	-79.10
CC1CCC(C)[NH+]1CCN1CCN(C(=O)C=CC2=CC=C(C(=O)[O-])O2)CC1	REAL300004317094	0	56	0.0	-68.46	418.99	8.51	-59.95
CC1CCC(C)[NH+]1CCN1CCN(C(=O)[C@H]2CC[C@@H](C(=O)[O-])C2)CC1	REAL300004317095	0	58	0.0	-81.48	405.16	8.11	-73.37
CC1=CC=C(C(=O)N2CCN(CC[NH+]3C(C)CCC3C)CC2)C=C1C(=O)[O-]	REAL300004317096	0	58	0.0	-79.19	414.73	8.91	-70.28
CC1CCC(C)[NH+]1CCN1CCN(C(=O)C2=CN=CC(C(=O)[O-])=C2)CC1	REAL300004317097	0	54	0.0	-58.93	392.79	6.57	-52.36
CC1=NC=C(C(=O)[O-])C=C1C(=O)N1CCN(CC[NH+]2C(C)CCC2C)CC1	REAL300004317098	0	57	0.0	-62.83	413.34	7.26	-55.57
CC1CCC(C)[NH+]1CCN1CCN(C(=O)CN2C=CC(C(=O)[O-])=N2)CC1	REAL300004317099	0	55	0.0	-92.14	405.57	6.86	-85.28
CC1CCC(C)[NH+]1CCN1CCN(C(=O)CCCN2C=CC(C(=O)[O-])=N2)CC1	REAL300004317100	0	61	0.0	-95.87	449.19	8.30	-87.57
CC1CCC(C)[NH+]1CCN1CCN(C(=O)[C@H]2CC[C@H]2C(=O)[O-])CC1	REAL300004317101	0	55	0.0	-85.28	389.74	8.90	-76.38
CC1CCC(C)[NH+]1CCN1CCN(C(=O)[C@H]2CC[C@@H](CCC(=O)[O-])O2)CC1	REAL300004317102	0	62	0.0	-83.64	442.92	8.72	-74.92
CC1CCC(C)[NH+]1CCN1CCN(C(=O)CC[C@@H]2C[C@H](C(=O)[O-])CO2)CC1	REAL300004317103	0	62	0.0	-74.29	441.97	7.60	-66.69
CC1CCC(C)[NH+]1CCN1CCN(C(=O)[C@H]2CC[C@H]2C(=O)[O-])CC1	REAL300004317104	0	55	0.0	-85.28	389.74	8.90	-76.38
CC1CCC(C)[NH+]1CCN1CCN(C(=O)[C@H]2C[C@H]2C(=O)[O-])CC1	REAL300004317105	0	52	0.0	-85.54	375.70	8.43	-77.11
CC1=C(C(=O)N2CCN(CC[NH+]3C(C)CCC3C)CC2)OC(C(=O)[O-])=C1	REAL300004317106	0	55	0.0	-62.69	400.44	7.71	-54.98
CC1CCC(C)[NH+]1CCN1CCN(C(=O)[C@@H]2C3C=CC(CC3)[C@@H]2C(=O)[O-])CC1	REAL300004317107	0	63	0.0	-74.35	428.73	9.80	-64.55
CCC(C(=O)[O-])C(=O)N1CCN(CC[NH+]2C(C)CCC2C)CC1	REAL300004317108	0	54	0.0	-62.13	378.44	6.99	-55.14
CC(C)C(C(=O)[O-])C(=O)N1CCN(CC[NH+]2C(C)CCC2C)CC1	REAL300004317109	0	57	0.0	-63.40	398.81	7.58	-55.82
CC1CCC(C)[NH+]1CCN1CCN(C(=O)[C@H]2CCCC[C@H]2C(=O)[O-])CC1	REAL300004317110	0	61	0.0	-74.97	408.76	8.99	-65.98
CC1CCC(C)[NH+]1CCN1CCN(C(=O)[C@@H]2C[C@H]2C(=O)[O-])CC1	REAL300004317112	0	52	0.0	-70.53	377.28	7.25	-63.28
CC1CCC(C)[NH+]1CCN1CCN(C(=O)C2(C(=O)[O-])CC2C2=CC=CC=C2)CC1	REAL300004317113	0	62	0.0	-69.80	446.97	10.34	-59.46
CC1CCC(C)[NH+]1CCN1CCN(C(=O)C2CC3(CC3C(=O)[O-])C2)CC1	REAL300004317114	0	59	0.0	-81.43	422.39	9.08	-72.35
CC1CCC(C)[NH+]1CCN1CCN(C(=O)[C@H]2C[C@@H](C(=O)[O-])C2)CC1	REAL300004317115	0	55	0.0	-79.10	390.32	7.57	-71.53
CC(C)[C@@]1(C(=O)[O-])C[C@@H]1C(=O)N1CCN(CC[NH+]2C(C)CCC2C)CC1	REAL300004317116	0	61	0.0	-86.79	428.46	9.52	-77.27
CC1=CC=C(C(=O)[O-])C=C1C(=O)N1CCN(CC[NH+]2C(C)CCC2C)CC1	REAL300004317117	0	58	0.0	-66.54	417.36	9.03	-57.51
CC1CCC(C)[NH+]1CCN1CCN(C(=O)C2CC(C)(C(=O)[O-])C2)CC1	REAL300004317118	0	58	0.0	-64.85	407.57	8.10	-56.75
CC1CCC(C)[NH+]1CCN1CCN(C(=O)C2=C(C(=O)[O-])SC=C2)CC1	REAL300004317119	0	52	0.0	-78.35	388.49	8.34	-70.01
CC1CCC(C)[NH+]1CCN1CCN(C(=O)C2=CC(C(=O)[O-])=NN2)CC1	REAL300004317120	0	52	0.0	-76.07	379.74	5.20	-70.87
CC1=C(C(=O)[O-])C=NC=C1C(=O)N1CCN(CC[NH+]2C(C)CCC2C)CC1	REAL300004317121	0	57	0.0	-68.03	408.12	7.12	-60.91
CCCC(C(=O)[O-])C(=O)N1CCN(CC[NH+]2C(C)CCC2C)CC1	REAL300004317122	0	57	0.0	-62.27	401.59	7.75	-54.52
CC1=CC(C(=O)[O-])=CC=C1C(=O)N1CCN(CC[NH+]2C(C)CCC2C)CC1	REAL300004317123	0	58	0.0	-69.80	418.03	9.08	-60.72
CC1CCC(C)[NH+]1CCN1CCN(C(=O)C2=CC=C(C(=O)[O-])C=C2Cl)CC1	REAL300004317124	0	55	0.0	-69.44	410.32	8.83	-60.61
CC1CCC(C)[NH+]1CCN1CCN(C(=O)C2CC3(CC(C(=O)[O-])C3)C2)CC1	REAL300004317125	0	62	0.0	-75.09	439.49	9.55	-65.54
COC1=CC(C(=O)[O-])=NC(C(=O)N2CCN(CC[NH+]3C(C)CCC3C)CC2)=C1	REAL300004317126	0	58	0.0	-60.35	424.42	6.71	-53.64
CC1CCC(C)[NH+]1CCN1CCN(C(=O)C2=CC=C(C(=O)[O-])N2C)CC1	REAL300004317127	0	56	0.0	-71.90	399.30	7.63	-64.27
CC1CCC(C)[NH+]1CCN1CCN(C(=O)C2(C(=O)[O-])CC=CC2)CC1	REAL300004317128	0	56	0.0	-62.88	391.69	7.93	-54.95
CC1CCC(C)[NH+]1CCN1CCN(C(=O)C2=CC=C(CCC(=O)[O-])C=C2)CC1	REAL300004317129	0	61	0.0	-69.55	441.38	9.93	-59.62
CC1=NNC(C(=O)N2CCN(CC[NH+]3C(C)CCC3C)CC2)=C1C(=O)[O-]	REAL300004317130	0	55	0.0	-66.10	401.72	5.41	-60.69
CC1=C(C(=O)[O-])C(C(=O)N2CCN(CC[NH+]3C(C)CCC3C)CC2)=NN1	REAL300004317130	1	55	0.0	-81.69	394.58	6.95	-74.74
CC1CCC(C)[NH+]1CCN1CCN(C(=O)CC2(CC(=O)[O-])CC2)CC1	REAL300004317131	0	58	0.0	-68.36	412.84	8.48	-59.88
CC1CCC(C)[NH+]1CCN1CCN(C(=O)C2CC3(C2)C(C(=O)[O-])C3(F)F)CC1	REAL300004317132	0	59	0.0	-69.62	432.49	9.17	-60.45
CC1CCC(C)[NH+]1CCN1CCN(C(=O)C2=CSC(C(=O)[O-])=N2)CC1	REAL300004317133	0	51	0.0	-55.69	386.32	6.42	-49.27
COC(C(=O)[O-])C(=O)N1CCN(CC[NH+]2C(C)CCC2C)CC1	REAL300004317134	0	52	0.0	-67.89	371.76	6.10	-61.79
CC1CCC(C)[NH+]1CCN1CCN(C(=O)[C@@]2(C)C[C@H]2C(=O)[O-])CC1	REAL300004317135	0	55	0.0	-63.76	394.25	7.47	-56.29
CC1=C(C(=O)N2CCN(CC[NH+]3C(C)CCC3C)CC2)C=C(C(=O)[O-])S1	REAL300004317136	0	55	0.0	-62.58	406.92	8.22	-54.36
CC1=C(C(=O)[O-])C=CC(F)=C1C(=O)N1CCN(CC[NH+]2C(C)CCC2C)CC1	REAL300004317137	0	58	0.0	-63.20	423.84	9.01	-54.19
CC1CCC(C)[NH+]1CCN1CCN(C(=O)CCC2=CC=CN=C2C(=O)[O-])CC1	REAL300004317138	0	60	0.0	-79.71	433.24	8.22	-71.49
CC1CCC(C)[NH+]1CCN1CCN(C(=O)C23CC(C(=O)[O-])(C2)CO3)CC1	REAL300004317139	0	57	0.0	-67.46	407.17	6.57	-60.89
CC(C(=O)[O-])C(=O)N1CCN(CC[NH+]2C(C)CCC2C)CC1	REAL300004317140	0	51	0.0	-66.22	363.18	6.33	-59.89
CC1CCC(C)[NH+]1CCN1CCN(C(=O)/C=C/C2=CC=C(C(=O)[O-])C=C2)CC1	REAL300004317141	0	59	0.0	-75.49	432.91	9.92	-65.57
CC1CC1(C(=O)[O-])C(=O)N1CCN(CC[NH+]2C(C)CCC2C)CC1	REAL300004317142	0	55	0.0	-60.01	387.33	7.52	-52.49
CC1CCC(C)[NH+]1CCN1CCN(C(=O)C2(C(=O)[O-])CC3(CCC3)C2)CC1	REAL300004317143	0	62	0.0	-62.76	426.10	8.96	-53.80
CC1CCC(C)[NH+]1CCN1CCN(C(=O)C2=C(C(=O)[O-])C=NN2C)CC1	REAL300004317144	0	55	0.0	-69.82	406.13	6.05	-63.77
CC1CCC(C)[NH+]1CCN1CCN(C(=O)C2=CC3=C(N2)C(C(=O)[O-])=CO3)CC1	REAL300004317145	0	56	0.0	-63.40	413.28	7.05	-56.35
CC1=C(C(=O)[O-])C=CC=C1C(=O)N1CCN(CC[NH+]2C(C)CCC2C)CC1	REAL300004317146	0	58	0.0	-73.48	411.44	8.74	-64.74
CC1CCC(C)[NH+]1CCN1CCN(C(=O)C=CC2=CC=C(C(=O)[O-])N=C2)CC1	REAL300004317147	0	58	0.0	-76.25	428.76	8.14	-68.11
C=C1CCC1(C(=O)[O-])C(=O)N1CCN(CC[NH+]2C(C)CCC2C)CC1	REAL300004317148	0	56	0.0	-68.21	398.39	7.72	-60.49
CC1CCC(C)[NH+]1CCN1CCN(C(=O)C2=CC(C(=O)[O-])=CS2)CC1	REAL300004317149	0	52	0.0	-81.77	388.77	7.31	-74.46
CC1CCC(C)[NH+]1CCN1CCN(C(=O)[C@@H]2[C@H]3CC[C@H](O3)[C@@H]2C(=O)[O-])CC1	REAL300004317150	0	60	0.0	-77.83	419.26	7.15	-70.68
CC(C)[C@]1(C(=O)N2CCN(CC[NH+]3C(C)CCC3C)CC2)C[C@H]1C(=O)[O-]	REAL300004317151	0	61	0.0	-64.47	425.21	8.49	-55.98
CC1=CC(C(=O)[O-])=CC=C1CC(=O)N1CCN(CC[NH+]2C(C)CCC2C)CC1	REAL300004317152	0	61	0.0	-86.27	440.89	9.89	-76.38
CC1CCC(C)[NH+]1CCN1CCN(C(=O)CC2=CC(C(=O)[O-])=CS2)CC1	REAL300004317153	0	55	0.0	-81.76	415.68	8.56	-73.20
CC1CCC(C)[NH+]1CCN1CCN(C(=O)CC2=CC=C(C(=O)[O-])C(F)=C2)CC1	REAL300004317154	0	58	0.0	-87.62	427.59	9.26	-78.36
CC1CCC(C)[NH+]1CCN1CCN(C(=O)[C@H]2[C@@H](C(=O)[O-])C2(C)C)CC1	REAL300004317155	0	58	0.0	-76.16	408.85	8.46	-67.70
CC1CCC(C)[NH+]1CCN1CCN(C(=O)C23CCC(C(=O)[O-])(CC2)CC3)CC1	REAL300004317156	0	65	0.0	-72.59	434.51	9.07	-63.52
O=C([O-])COC1=CC=CC(C(=O)N2CCC[N@@H+]3CCCC3C2)=C1	REAL300004317157	0	45	0.0	-79.58	326.43	8.96	-70.62
O=C([O-])COC1=CC=CC(C(=O)N2CCC[N@H+]3CCCC3C2)=C1	REAL300004317157	1	45	0.0	-79.61	326.78	8.93	-70.68
CC(SC1=CC=CC=C1C(=O)N1CCC[N@@H+]2CCCC2C1)C(=O)[O-]	REAL300004317158	0	48	0.0	-79.64	351.54	10.46	-69.18
CC(SC1=CC=CC=C1C(=O)N1CCC[N@H+]2CCCC2C1)C(=O)[O-]	REAL300004317158	1	48	0.0	-82.41	350.31	10.90	-71.51
CCOC1=CC(C(=O)N2CCC[N@@H+]3CCCC3C2)=CC=C1OCC(=O)[O-]	REAL300004317159	0	52	0.0	-77.73	377.82	9.58	-68.15
CCOC1=CC(C(=O)N2CCC[N@H+]3CCCC3C2)=CC=C1OCC(=O)[O-]	REAL300004317159	1	52	0.0	-74.60	387.70	10.41	-64.19
O=C([O-])C1=CC=C(CCC(=O)N2CCC[N@@H+]3CCCC3C2)C=C1	REAL300004317160	0	47	0.0	-75.18	348.20	10.67	-64.51
O=C([O-])C1=CC=C(CCC(=O)N2CCC[N@H+]3CCCC3C2)C=C1	REAL300004317160	1	47	0.0	-75.77	348.31	10.70	-65.07
O=C([O-])C1=CC=C(C=CC(=O)N2CCC[N@@H+]3CCCC3C2)C=C1	REAL300004317161	0	45	0.0	-74.67	334.19	10.34	-64.33
O=C([O-])C1=CC=C(C=CC(=O)N2CCC[N@H+]3CCCC3C2)C=C1	REAL300004317161	1	45	0.0	-75.95	337.10	10.82	-65.13
O=C([O-])C1=CC=C(S(=O)(=O)NCC(=O)N2CCC[N@@H+]3CCCC3C2)C=C1	REAL300004317162	0	49	0.0	-74.60	380.87	5.52	-69.08
O=C([O-])C1=CC=C(S(=O)(=O)NCC(=O)N2CCC[N@H+]3CCCC3C2)C=C1	REAL300004317162	1	49	0.0	-72.36	380.45	5.56	-66.80
O=C([O-])C1=CC(C(=O)N2CCC[N@@H+]3CCCC3C2)=CC([N+](=O)[O-])=C1	REAL300004317163	0	43	0.0	-75.33	323.01	9.26	-66.07
O=C([O-])C1=CC(C(=O)N2CCC[N@H+]3CCCC3C2)=CC([N+](=O)[O-])=C1	REAL300004317163	1	43	0.0	-61.56	333.79	10.11	-51.45
O=C([O-])C1=CC(C(=O)N2CCC[N@@H+]3CCCC3C2)=CC([N+](=O)[O-])=C1	REAL300004317164	0	43	0.0	-75.33	323.01	9.26	-66.07
O=C([O-])C1=CC(C(=O)N2CCC[N@H+]3CCCC3C2)=CC([N+](=O)[O-])=C1	REAL300004317164	1	43	0.0	-61.56	333.79	10.11	-51.45
CC1=C(C(=O)[O-])C=NN1C1=CC=C(C(=O)N2CCC[N@@H+]3CCCC3C2)C=C1	REAL300004317165	0	51	0.0	-79.30	369.81	10.19	-69.11
CC1=C(C(=O)[O-])C=NN1C1=CC=C(C(=O)N2CCC[N@H+]3CCCC3C2)C=C1	REAL300004317165	1	51	0.0	-73.91	380.38	11.01	-62.90
O=C([O-])C1=NN(C2=CC=CC=C2)C(C(=O)N2CCC[N@@H+]3CCCC3C2)=C1	REAL300004317166	0	48	0.0	-70.16	350.12	9.62	-60.54
O=C([O-])C1=NN(C2=CC=CC=C2)C(C(=O)N2CCC[N@H+]3CCCC3C2)=C1	REAL300004317166	1	48	0.0	-72.94	363.32	10.54	-62.40
O=C([O-])C1=CC=CC=C1CCC(=O)N1CCC[N@@H+]2CCCC2C1	REAL300004317167	0	47	0.0	-56.84	339.95	10.38	-46.46
O=C([O-])C1=CC=CC=C1CCC(=O)N1CCC[N@H+]2CCCC2C1	REAL300004317167	1	47	0.0	-59.64	338.84	10.45	-49.19
CC1=CC(C(=O)N2CCC[N@@H+]3CCCC3C2)=CC(C)=C1OCC(=O)[O-]	REAL300004317168	0	51	0.0	-75.20	370.81	10.45	-64.75
CC1=CC(C(=O)N2CCC[N@H+]3CCCC3C2)=CC(C)=C1OCC(=O)[O-]	REAL300004317168	1	51	0.0	-75.41	368.47	10.39	-65.02
O=C([O-])C1=CC=CC(CC(=O)N2CCC[N@@H+]3CCCC3C2)=C1	REAL300004317169	0	44	0.0	-78.45	326.78	9.86	-68.59
O=C([O-])C1=CC=CC(CC(=O)N2CCC[N@H+]3CCCC3C2)=C1	REAL300004317169	1	44	0.0	-77.22	326.93	9.87	-67.35
O=C([O-])C1=CC=C(C(=O)N2CCC[N@@H+]3CCCC3C2)C(F)=C1	REAL300004317170	0	41	0.0	-72.48	300.71	8.70	-63.78
O=C([O-])C1=CC=C(C(=O)N2CCC[N@H+]3CCCC3C2)C(F)=C1	REAL300004317170	1	41	0.0	-72.56	302.34	9.20	-63.36
O=C([O-])C1=CC=C(CC(=O)N2CCC[N@@H+]3CCCC3C2)C=C1	REAL300004317171	0	44	0.0	-85.29	327.54	9.84	-75.45
O=C([O-])C1=CC=C(CC(=O)N2CCC[N@H+]3CCCC3C2)C=C1	REAL300004317171	1	44	0.0	-85.41	326.93	9.88	-75.53
CC1=NC(C(=O)N2CCC[N@@H+]3CCCC3C2)=CC=C1C(=O)[O-]	REAL300004317172	0	43	0.0	-61.60	312.98	9.01	-52.59
CC1=NC(C(=O)N2CCC[N@H+]3CCCC3C2)=CC=C1C(=O)[O-]	REAL300004317172	1	43	0.0	-61.93	312.61	8.91	-53.02
O=C([O-])C1=CC(Br)=CC(C(=O)N2CCC[N@@H+]3CCCC3C2)=C1	REAL300004317173	0	41	0.0	-76.38	316.09	9.21	-67.17
O=C([O-])C1=CC(Br)=CC(C(=O)N2CCC[N@H+]3CCCC3C2)=C1	REAL300004317173	1	41	0.0	-75.35	317.20	9.22	-66.13
O=C([O-])CC1=CC=CC(C(=O)N2CCC[N@@H+]3CCCC3C2)=C1	REAL300004317174	0	44	0.0	-76.88	317.52	9.45	-67.43
O=C([O-])CC1=CC=CC(C(=O)N2CCC[N@H+]3CCCC3C2)=C1	REAL300004317174	1	44	0.0	-74.70	317.87	9.42	-65.28
O=C([O-])C1=CC=CC=C1C1=CC=CC=C1C(=O)N1CCC[N@@H+]2CCCC2C1	REAL300004317175	0	51	0.0	-65.52	363.10	11.70	-53.82
O=C([O-])C1=CC=CC=C1C1=CC=CC=C1C(=O)N1CCC[N@H+]2CCCC2C1	REAL300004317175	1	51	0.0	-71.12	359.77	12.63	-58.49
CC1=COC(CC(=O)[O-])=C1C(=O)N1CCC[N@@H+]2CCCC2C1	REAL300004317176	0	44	0.0	-68.73	323.14	8.30	-60.43
CC1=COC(CC(=O)[O-])=C1C(=O)N1CCC[N@H+]2CCCC2C1	REAL300004317176	1	44	0.0	-73.04	320.47	8.18	-64.86
O=C([O-])C1CCC(CC(=O)N2CCC[N@@H+]3CCCC3C2)CC1	REAL300004317177	0	50	0.0	-66.27	339.27	9.83	-56.44
O=C([O-])C1CCC(CC(=O)N2CCC[N@H+]3CCCC3C2)CC1	REAL300004317177	1	50	0.0	-78.18	346.71	10.15	-68.03
O=C([O-])C12CCC(C(=O)N3CCC[N@@H+]4CCCC4C3)(CC1)C2	REAL300004317178	0	48	0.0	-80.78	328.45	9.24	-71.54
O=C([O-])C12CCC(C(=O)N3CCC[N@H+]4CCCC4C3)(CC1)C2	REAL300004317178	1	48	0.0	-81.14	328.24	9.19	-71.95
O=C([O-])C12CCC(C(=O)N3CCC[N@@H+]4CCCC4C3)(CC1)CC2	REAL300004317179	0	51	0.0	-72.90	334.65	9.38	-63.52
O=C([O-])C12CCC(C(=O)N3CCC[N@H+]4CCCC4C3)(CC1)CC2	REAL300004317179	1	51	0.0	-73.10	334.25	9.39	-63.71
O=C([O-])C1=C2N=CC=C(C(=O)N3CCC[N@@H+]4CCCC4C3)N2N=C1	REAL300004317180	0	43	0.0	-91.24	322.81	7.44	-83.80
O=C([O-])C1=C2N=CC=C(C(=O)N3CCC[N@H+]4CCCC4C3)N2N=C1	REAL300004317180	1	43	0.0	-80.75	329.15	8.48	-72.27
O=C([O-])CC1=C(C(=O)N2CCC[N@@H+]3CCCC3C2)NC2=CC=CC=C21	REAL300004317181	0	48	0.0	-73.47	353.48	9.49	-63.98
O=C([O-])CC1=C(C(=O)N2CCC[N@H+]3CCCC3C2)NC2=CC=CC=C21	REAL300004317181	1	48	0.0	-73.54	353.65	9.50	-64.04
O=C([O-])C1=CC=C2CCCC(CC(=O)N3CCC[N@@H+]4CCCC4C3)C2=C1	REAL300004317182	0	54	0.0	-67.00	376.61	11.99	-55.01
O=C([O-])C1=CC=C2CCCC(CC(=O)N3CCC[N@H+]4CCCC4C3)C2=C1	REAL300004317182	1	54	0.0	-62.69	377.89	11.96	-50.73
O=C([O-])C=CC1=CC=C(C(=O)N2CCC[N@@H+]3CCCC3C2)O1	REAL300004317183	0	42	0.0	-59.55	315.68	8.82	-50.73
O=C([O-])C=CC1=CC=C(C(=O)N2CCC[N@H+]3CCCC3C2)O1	REAL300004317183	1	42	0.0	-59.53	315.29	8.89	-50.64
O=C([O-])C1(C(=O)N2CCC[N@@H+]3CCCC3C2)CC2(CCC2)C1	REAL300004317184	0	48	0.0	-57.98	331.40	9.42	-48.56
O=C([O-])C1(C(=O)N2CCC[N@H+]3CCCC3C2)CC2(CCC2)C1	REAL300004317184	1	48	0.0	-58.82	325.93	9.76	-49.06
O=C([O-])COC1=CC=C(C(=O)N2CCC[N@@H+]3CCCC3C2)C=C1	REAL300004317185	0	45	0.0	-72.10	326.78	8.92	-63.18
O=C([O-])COC1=CC=C(C(=O)N2CCC[N@H+]3CCCC3C2)C=C1	REAL300004317185	1	45	0.0	-72.01	328.52	9.42	-62.59
O=C([O-])C1=NN(C2=CC=CC=C2)C(C(=O)N2CCC[N@@H+]3CCCC3C2)C1	REAL300004317186	0	50	0.0	-82.89	368.89	9.62	-73.27
O=C([O-])C1=NN(C2=CC=CC=C2)C(C(=O)N2CCC[N@H+]3CCCC3C2)C1	REAL300004317186	1	50	0.0	-77.02	367.71	10.09	-66.93
O=C([O-])CC1=CC=C(C(=O)N2CCC[N@@H+]3CCCC3C2)C=C1	REAL300004317187	0	44	0.0	-69.16	316.95	9.38	-59.78
O=C([O-])CC1=CC=C(C(=O)N2CCC[N@H+]3CCCC3C2)C=C1	REAL300004317187	1	44	0.0	-67.84	319.65	9.92	-57.92
O=C([O-])C=CC1=CC=C(C(=O)N2CCC[N@@H+]3CCCC3C2)C=C1	REAL300004317188	0	45	0.0	-74.24	326.93	9.90	-64.34
O=C([O-])C=CC1=CC=C(C(=O)N2CCC[N@H+]3CCCC3C2)C=C1	REAL300004317188	1	45	0.0	-73.38	329.62	10.43	-62.95
O=C([O-])C1=COC(C=CC(=O)N2CCC[N@@H+]3CCCC3C2)=C1	REAL300004317189	0	42	0.0	-70.94	318.75	8.60	-62.34
O=C([O-])C1=COC(C=CC(=O)N2CCC[N@H+]3CCCC3C2)=C1	REAL300004317189	1	42	0.0	-70.95	318.97	8.51	-62.44
O=C([O-])CCC1=CC=CC=C1C(=O)N1CCC[N@@H+]2CCCC2C1	REAL300004317190	0	47	0.0	-76.87	337.91	10.23	-66.64
O=C([O-])CCC1=CC=CC=C1C(=O)N1CCC[N@H+]2CCCC2C1	REAL300004317190	1	47	0.0	-76.97	337.17	10.69	-66.28
O=C([O-])C1=C(COCC(=O)N2CCC[N@@H+]3CCCC3C2)OC=N1	REAL300004317191	0	44	0.0	-77.84	334.85	4.90	-72.94
O=C([O-])C1=C(COCC(=O)N2CCC[N@H+]3CCCC3C2)OC=N1	REAL300004317191	1	44	0.0	-81.18	334.54	4.96	-76.22
O=C([O-])C1=CC=C(C=CC(=O)N2CCC[N@@H+]3CCCC3C2)O1	REAL300004317192	0	42	0.0	-64.17	320.28	8.94	-55.23
O=C([O-])C1=CC=C(C=CC(=O)N2CCC[N@H+]3CCCC3C2)O1	REAL300004317192	1	42	0.0	-64.00	322.59	9.39	-54.61
CC1=CC=C(C(=O)N2CCC[N@@H+]3CCCC3C2)C=C1C(=O)[O-]	REAL300004317193	0	44	0.0	-82.12	311.37	9.14	-72.98
CC1=CC=C(C(=O)N2CCC[N@H+]3CCCC3C2)C=C1C(=O)[O-]	REAL300004317193	1	44	0.0	-63.60	324.42	10.02	-53.58
CC1=NC=C(C(=O)[O-])C=C1C(=O)N1CCC[N@@H+]2CCCC2C1	REAL300004317194	0	43	0.0	-55.46	313.84	7.56	-47.90
CC1=NC=C(C(=O)[O-])C=C1C(=O)N1CCC[N@H+]2CCCC2C1	REAL300004317194	1	43	0.0	-61.57	313.97	7.55	-54.02
O=C([O-])C1=NN(CCCC(=O)N2CCC[N@@H+]3CCCC3C2)C=C1	REAL300004317195	0	47	0.0	-93.08	351.83	8.72	-84.36
O=C([O-])C1=NN(CCCC(=O)N2CCC[N@H+]3CCCC3C2)C=C1	REAL300004317195	1	47	0.0	-91.10	351.45	8.77	-82.33
O=C([O-])CC[C@@H]1CC[C@H](C(=O)N2CCC[N@@H+]3CCCC3C2)O1	REAL300004317196	0	48	0.0	-80.86	343.47	8.91	-71.95
O=C([O-])CC[C@@H]1CC[C@H](C(=O)N2CCC[N@H+]3CCCC3C2)O1	REAL300004317196	1	48	0.0	-78.80	344.01	9.44	-69.36
O=C([O-])[C@@H]1CO[C@H](CCC(=O)N2CCC[N@@H+]3CCCC3C2)C1	REAL300004317197	0	48	0.0	-73.10	345.26	8.06	-65.04
O=C([O-])[C@@H]1CO[C@H](CCC(=O)N2CCC[N@H+]3CCCC3C2)C1	REAL300004317197	1	48	0.0	-69.35	343.99	8.07	-61.28
O=C([O-])[C@H]1C2C=CC(CC2)[C@H]1C(=O)N1CCC[N@@H+]2CCCC2C1	REAL300004317198	0	49	0.0	-56.94	318.76	10.41	-46.53
O=C([O-])[C@H]1C2C=CC(CC2)[C@H]1C(=O)N1CCC[N@H+]2CCCC2C1	REAL300004317198	1	49	0.0	-59.25	332.09	10.95	-48.30
O=C([O-])C1CCCN(CC(=O)N2CCC[N@@H+]3CCCC3C2)C1	REAL300004317199	1	49	0.0	-67.90	338.40	7.05	-60.85
O=C([O-])C1CCCN(CC(=O)N2CCC[N@H+]3CCCC3C2)C1	REAL300004317199	1	49	0.0	-69.27	336.89	6.81	-62.46
O=C([O-])C1(C(=O)N2CCC[N@@H+]3CCCC3C2)CC1C1=CC=CC=C1	REAL300004317200	0	48	0.0	-48.33	345.51	10.78	-37.55
O=C([O-])C1(C(=O)N2CCC[N@H+]3CCCC3C2)CC1C1=CC=CC=C1	REAL300004317200	1	48	0.0	-63.53	342.03	11.07	-52.46
O=C([O-])CC1=C(C(=O)N2CCC[N@@H+]3CCCC3C2)NC2=CC=CC=C21	REAL300004317201	0	48	0.0	-73.47	353.48	9.49	-63.98
O=C([O-])CC1=C(C(=O)N2CCC[N@H+]3CCCC3C2)NC2=CC=CC=C21	REAL300004317201	1	48	0.0	-73.54	353.65	9.50	-64.04
O=C([O-])C1=CN(CC(=O)N2CCC[N@@H+]3CCCC3C2)C2=CC=CC=C12	REAL300004317202	0	48	0.0	-94.57	360.07	11.23	-83.34
O=C([O-])C1=CN(CC(=O)N2CCC[N@H+]3CCCC3C2)C2=CC=CC=C12	REAL300004317202	1	48	0.0	-90.57	360.18	11.27	-79.30
CC1=CC=C(C(=O)[O-])C=C1C(=O)N1CCC[N@@H+]2CCCC2C1	REAL300004317203	0	44	0.0	-56.44	318.54	9.37	-47.07
CC1=CC=C(C(=O)[O-])C=C1C(=O)N1CCC[N@H+]2CCCC2C1	REAL300004317203	1	44	0.0	-64.42	320.35	9.35	-55.07
CC1=C(C(=O)[O-])C=NC=C1C(=O)N1CCC[N@@H+]2CCCC2C1	REAL300004317204	0	43	0.0	-64.90	309.65	7.42	-57.48
CC1=C(C(=O)[O-])C=NC=C1C(=O)N1CCC[N@H+]2CCCC2C1	REAL300004317204	1	43	0.0	-64.91	313.06	8.08	-56.83
CC1=CC(C(=O)[O-])=CC=C1C(=O)N1CCC[N@@H+]2CCCC2C1	REAL300004317205	0	44	0.0	-70.00	318.80	9.30	-60.70
CC1=CC(C(=O)[O-])=CC=C1C(=O)N1CCC[N@H+]2CCCC2C1	REAL300004317205	1	44	0.0	-69.94	322.00	10.02	-59.92
O=C([O-])C1=CC=C(C(=O)N2CCC[N@@H+]3CCCC3C2)C(Cl)=C1	REAL300004317206	0	41	0.0	-71.26	308.98	9.13	-62.13
O=C([O-])C1=CC=C(C(=O)N2CCC[N@H+]3CCCC3C2)C(Cl)=C1	REAL300004317206	1	41	0.0	-70.98	310.62	9.63	-61.35
O=C([O-])C1CC2(C1)CC(C(=O)N1CCC[N@@H+]3CCCC3C1)C2	REAL300004317207	0	48	0.0	-74.04	342.20	10.03	-64.01
O=C([O-])C1CC2(C1)CC(C(=O)N1CCC[N@H+]3CCCC3C1)C2	REAL300004317207	1	48	0.0	-72.77	344.94	10.58	-62.19
COC1=CC(C(=O)[O-])=NC(C(=O)N2CCC[N@@H+]3CCCC3C2)=C1	REAL300004317208	0	44	0.0	-48.41	323.74	7.81	-40.60
COC1=CC(C(=O)[O-])=NC(C(=O)N2CCC[N@H+]3CCCC3C2)=C1	REAL300004317208	1	44	0.0	-48.64	324.14	7.73	-40.91
O=C([O-])CCC1=CC=C(C(=O)N2CCC[N@@H+]3CCCC3C2)C=C1	REAL300004317209	0	47	0.0	-71.91	338.34	10.19	-61.72
O=C([O-])CCC1=CC=C(C(=O)N2CCC[N@H+]3CCCC3C2)C=C1	REAL300004317209	1	47	0.0	-71.22	341.05	10.72	-60.50
O=C([O-])C1C(F)(F)C12CC(C(=O)N1CCC[N@@H+]3CCCC3C1)C2	REAL300004317210	0	45	0.0	-72.31	335.87	9.66	-62.65
O=C([O-])C1C(F)(F)C12CC(C(=O)N1CCC[N@H+]3CCCC3C1)C2	REAL300004317210	1	45	0.0	-70.27	334.93	9.66	-60.61
CC1=C(C(=O)N2CCC[N@@H+]3CCCC3C2)C=C(C(=O)[O-])S1	REAL300004317211	0	41	0.0	-58.55	302.99	8.44	-50.11
CC1=C(C(=O)N2CCC[N@H+]3CCCC3C2)C=C(C(=O)[O-])S1	REAL300004317211	1	41	0.0	-58.59	303.41	8.45	-50.14
O=C([O-])C1=CC2=C(S1)SC(C(=O)N1CCC[N@@H+]3CCCC3C1)=C2	REAL300004317212	0	41	0.0	-79.74	322.54	8.84	-70.90
O=C([O-])C1=CC2=C(S1)SC(C(=O)N1CCC[N@H+]3CCCC3C1)=C2	REAL300004317212	1	41	0.0	-79.57	322.50	8.89	-70.68
COC1=CC(C(=O)[O-])=C(Cl)C(C(=O)N2CCC[N@@H+]3CCCC3C2)=C1	REAL300004317213	0	45	0.0	-75.55	333.94	8.33	-67.22
COC1=CC(C(=O)[O-])=C(Cl)C(C(=O)N2CCC[N@H+]3CCCC3C2)=C1	REAL300004317213	1	45	0.0	-75.66	333.92	8.34	-67.32
CC1=C(C(=O)[O-])C=CC(F)=C1C(=O)N1CCC[N@@H+]2CCCC2C1	REAL300004317214	0	44	0.0	-62.63	325.77	9.46	-53.17
CC1=C(C(=O)[O-])C=CC(F)=C1C(=O)N1CCC[N@H+]2CCCC2C1	REAL300004317214	1	44	0.0	-62.67	319.50	9.15	-53.52
O=C([O-])C1=C2C=C(C(=O)N3CCC[N@@H+]4CCCC4C3)SC2=CC=C1	REAL300004317215	0	44	0.0	-85.28	327.35	9.52	-75.76
O=C([O-])C1=C2C=C(C(=O)N3CCC[N@H+]4CCCC4C3)SC2=CC=C1	REAL300004317215	1	44	0.0	-85.43	327.56	9.49	-75.94
O=C([O-])C1=NC=CC=C1CCC(=O)N1CCC[N@@H+]2CCCC2C1	REAL300004317216	0	46	0.0	-60.62	335.03	8.62	-52.00
O=C([O-])C1=NC=CC=C1CCC(=O)N1CCC[N@H+]2CCCC2C1	REAL300004317216	1	46	0.0	-69.71	334.58	8.69	-61.02
O=C([O-])C1=CC=C(/C=C/C(=O)N2CCC[N@@H+]3CCCC3C2)C=C1	REAL300004317217	0	45	0.0	-74.71	333.96	10.33	-64.38
O=C([O-])C1=CC=C(/C=C/C(=O)N2CCC[N@H+]3CCCC3C2)C=C1	REAL300004317217	1	45	0.0	-74.69	334.35	10.27	-64.42
O=C([O-])C1(C(=O)N2CCC[N@@H+]3CCCC3C2)CC2(CCC2)C1	REAL300004317218	0	48	0.0	-57.98	331.40	9.42	-48.56
O=C([O-])C1(C(=O)N2CCC[N@H+]3CCCC3C2)CC2(CCC2)C1	REAL300004317218	1	48	0.0	-58.82	325.93	9.76	-49.06
O=C([O-])C1=CSC2=C1NC(C(=O)N1CCC[N@@H+]3CCCC3C1)=C2	REAL300004317219	0	42	0.0	-58.81	318.76	8.75	-50.06
O=C([O-])C1=CSC2=C1NC(C(=O)N1CCC[N@H+]3CCCC3C1)=C2	REAL300004317219	1	42	0.0	-58.90	318.37	8.71	-50.19
O=C([O-])C1=CC2=C(C=C(C(=O)N3CCC[N@@H+]4CCCC4C3)N2)S1	REAL300004317220	0	42	0.0	-73.65	319.05	8.87	-64.78
O=C([O-])C1=CC2=C(C=C(C(=O)N3CCC[N@H+]4CCCC4C3)N2)S1	REAL300004317220	1	42	0.0	-73.52	318.57	8.83	-64.69
O=C([O-])C1=COC2=C1NC(C(=O)N1CCC[N@@H+]3CCCC3C1)=C2	REAL300004317221	0	42	0.0	-60.83	309.67	7.87	-52.96
O=C([O-])C1=COC2=C1NC(C(=O)N1CCC[N@H+]3CCCC3C1)=C2	REAL300004317221	1	42	0.0	-60.93	309.53	7.89	-53.04
CC1=C(C(=O)[O-])C=CC=C1C(=O)N1CCC[N@@H+]2CCCC2C1	REAL300004317222	0	44	0.0	-77.36	313.10	9.17	-68.19
CC1=C(C(=O)[O-])C=CC=C1C(=O)N1CCC[N@H+]2CCCC2C1	REAL300004317222	1	44	0.0	-69.03	317.10	9.92	-59.11
O=C([O-])C1=CC=C(C=CC(=O)N2CCC[N@@H+]3CCCC3C2)C=N1	REAL300004317223	0	44	0.0	-75.30	330.07	8.46	-66.84
O=C([O-])C1=CC=C(C=CC(=O)N2CCC[N@H+]3CCCC3C2)C=N1	REAL300004317223	1	44	0.0	-76.17	332.88	9.05	-67.12
O=C([O-])[C@H]1[C@@H]2CC[C@@H](O2)[C@H]1C(=O)N1CCC[N@@H+]2CCCC2C1	REAL300004317224	0	46	0.0	-66.43	321.45	7.24	-59.19
O=C([O-])[C@H]1[C@@H]2CC[C@@H](O2)[C@H]1C(=O)N1CCC[N@H+]2CCCC2C1	REAL300004317224	1	46	0.0	-67.84	322.05	7.99	-59.85
O=C([O-])C1=CC=CC2=C(C(=O)N3CCC[N@@H+]4CCCC4C3)C=CC=C12	REAL300004317225	0	47	0.0	-72.62	339.08	10.74	-61.88
O=C([O-])C1=CC=CC2=C(C(=O)N3CCC[N@H+]4CCCC4C3)C=CC=C12	REAL300004317225	1	47	0.0	-72.98	344.14	11.47	-61.51
CC1=CC(C(=O)[O-])=CC=C1CC(=O)N1CCC[N@@H+]2CCCC2C1	REAL300004317226	0	47	0.0	-86.78	343.46	10.33	-76.45
CC1=CC(C(=O)[O-])=CC=C1CC(=O)N1CCC[N@H+]2CCCC2C1	REAL300004317226	1	47	0.0	-86.25	343.13	10.38	-75.87
O=C([O-])C1=CSC(CC(=O)N2CCC[N@@H+]3CCCC3C2)=C1	REAL300004317227	0	41	0.0	-78.76	318.36	8.99	-69.77
O=C([O-])C1=CSC(CC(=O)N2CCC[N@H+]3CCCC3C2)=C1	REAL300004317227	1	41	0.0	-81.67	317.97	9.04	-72.63
O=C([O-])C1=CC=C(CC(=O)N2CCC[N@@H+]3CCCC3C2)C=C1F	REAL300004317228	0	44	0.0	-88.12	331.92	9.87	-78.25
O=C([O-])C1=CC=C(CC(=O)N2CCC[N@H+]3CCCC3C2)C=C1F	REAL300004317228	1	44	0.0	-88.06	331.48	9.91	-78.15
O=C([O-])C1=C2CCCCC2=C(C(=O)N2CCC[N@@H+]3CCCC3C2)S1	REAL300004317229	0	48	0.0	-67.70	341.45	9.92	-57.78
O=C([O-])C1=C2CCCCC2=C(C(=O)N2CCC[N@H+]3CCCC3C2)S1	REAL300004317229	1	48	0.0	-67.90	341.61	9.87	-58.03
O=C([O-])C12CCC(C(=O)N3CCC[N@@H+]4CCCC4C3)(CC1)CC2	REAL300004317230	0	51	0.0	-72.90	334.65	9.38	-63.52
O=C([O-])C12CCC(C(=O)N3CCC[N@H+]4CCCC4C3)(CC1)CC2	REAL300004317230	1	51	0.0	-73.10	334.25	9.39	-63.71
O=C([O-])C1CCC[N@H+](CC(=O)NC2=CC=C(N3CCCC3)C(Cl)=C2)C1	REAL300004317310	0	49	0.0	-49.61	373.31	8.23	-41.38
O=C([O-])C1CCC[N@@H+](CC(=O)NC2=CC=C(N3CCCC3)C(Cl)=C2)C1	REAL300004317310	1	49	0.0	-52.53	378.83	8.20	-44.33
C[NH+]1CCN(C2=CC=C(NC(=O)C3=CC=C(C(=O)[O-])C=C3)C=C2Cl)CC1	REAL300004317360	1	46	0.0	-75.27	381.07	9.13	-66.14
C[NH+]1CCN(C2=CC=C(NC(=O)C3=CC=CC(C(=O)[O-])=C3)C=C2Cl)CC1	REAL300004317361	1	46	0.0	-89.76	381.09	9.11	-80.65
C[NH+]1CCN(C2=CC=C(NC(=O)C3=CC=C(C(=O)[O-])S3)C=C2Cl)CC1	REAL300004317362	1	43	0.0	-74.52	375.37	8.28	-66.24
C[NH+]1CCN(C2=CC=C(NC(=O)C3=CC=CC(C(=O)[O-])=N3)C=C2Cl)CC1	REAL300004317363	1	45	0.0	-73.53	379.19	7.40	-66.13
C[NH+]1CCN(C2=CC=C(NC(=O)C3=CC=NC(C(=O)[O-])=C3)C=C2Cl)CC1	REAL300004317364	1	45	0.0	-91.47	376.89	7.38	-84.09
C[NH+]1CCN(C2=CC=C(NC(=O)C=CC3=CC=C(C(=O)[O-])C=C3)C=C2Cl)CC1	REAL300004317365	1	50	0.0	-83.66	415.30	10.34	-73.32
C[NH+]1CCN(C2=CC=C(NC(=O)C3=CC=C(C(=O)[O-])O3)C=C2Cl)CC1	REAL300004317366	1	43	0.0	-69.49	367.22	7.55	-61.94
C[NH+]1CCN(C2=CC=C(NC(=O)CC3=CC=CC(C(=O)[O-])=C3)C=C2Cl)CC1	REAL300004317367	1	49	0.0	-83.14	405.76	9.81	-73.33
C[NH+]1CCN(C2=CC=C(NC(=O)C3(C(=O)[O-])CC3)C=C2Cl)CC1	REAL300004317368	1	43	0.0	-69.61	353.92	7.67	-61.94
C[NH+]1CCN(C2=CC=C(NC(=O)C3(C(=O)[O-])CC3)C=C2Cl)CC1	REAL300004317369	1	43	0.0	-69.61	353.92	7.67	-61.94
C[NH+]1CCN(C2=CC=C(NC(=O)C3CCCC(C(=O)[O-])C3)C=C2Cl)CC1	REAL300004317370	1	52	0.0	-80.30	400.47	9.20	-71.10
C[NH+]1CCN(C2=CC=C(NC(=O)C3=CC=C(C(=O)[O-])N=C3)C=C2Cl)CC1	REAL300004317371	1	45	0.0	-79.98	376.67	7.36	-72.62
C[NH+]1CCN(C2=CC=C(NC(=O)C3=CC=C(C(=O)[O-])C=N3)C=C2Cl)CC1	REAL300004317372	1	45	0.0	-71.97	378.48	7.40	-64.57
C[NH+]1CCN(C2=CC=C(NC(=O)CC(C)(C)CC(=O)[O-])C=C2Cl)CC1	REAL300004317373	1	51	0.0	-73.00	390.24	8.56	-64.44
C[NH+]1CCN(C2=CC=C(NC(=O)C3=CC=C(C(=O)[O-])C=C3F)C=C2Cl)CC1	REAL300004317374	1	46	0.0	-74.23	385.32	9.21	-65.02
C[NH+]1CCN(C2=CC=C(NC(=O)C3=CN=C(C(=O)[O-])C=N3)C=C2Cl)CC1	REAL300004317375	1	44	0.0	-73.70	374.06	5.54	-68.16
C[NH+]1CCN(C2=CC=C(NC(=O)[C@H]3CC[C@H](C(=O)[O-])CC3)C=C2Cl)CC1	REAL300004317376	1	52	0.0	-75.29	407.16	9.38	-65.91
C[NH+]1CCN(C2=CC=C(NC(=O)C3CCC(C(=O)[O-])CC3)C=C2Cl)CC1	REAL300004317377	1	52	0.0	-83.10	400.62	9.23	-73.87
C[NH+]1CCN(C2=CC=C(NC(=O)CC3=CC=C(C(=O)[O-])C=C3)C=C2Cl)CC1	REAL300004317378	1	49	0.0	-83.02	405.75	9.82	-73.20
C[NH+]1CCN(C2=CC=C(NC(=O)CN3C=C(C(=O)[O-])N=N3)C=C2Cl)CC1	REAL300004317379	1	45	0.0	-84.85	382.90	5.80	-79.05
CC1=NC(C(=O)NC2=CC=C(N3CC[NH+](C)CC3)C(Cl)=C2)=CC=C1C(=O)[O-]	REAL300004317380	1	48	0.0	-71.86	394.82	7.92	-63.94
C[NH+]1CCN(C2=CC=C(NC(=O)C3=CC=C(C(=O)[O-])C=C3)C=C2Cl)CC1	REAL300004317381	1	46	0.0	-75.27	381.07	9.13	-66.14
C[NH+]1CCN(C2=CC=C(NC(=O)[C@H]3CC[C@@H](C(=O)[O-])C3)C=C2Cl)CC1	REAL300004317382	1	49	0.0	-87.09	388.02	8.72	-78.37
C[NH+]1CCN(C2=CC=C(NC(=O)C3=CC=CC(CC(=O)[O-])=C3)C=C2Cl)CC1	REAL300004317383	1	49	0.0	-83.54	403.28	9.88	-73.66
C[NH+]1CCN(C2=CC=C(NC(=O)C3=C(CC(=O)[O-])OC=C3)C=C2Cl)CC1	REAL300004317384	1	46	0.0	-87.73	383.57	8.05	-79.68
CC1=COC(CC(=O)[O-])=C1C(=O)NC1=CC=C(N2CC[NH+](C)CC2)C(Cl)=C1	REAL300004317385	1	49	0.0	-70.09	410.37	8.68	-61.41
C[NH+]1CCN(C2=CC=C(NC(=O)C3=CC(C(=O)[O-])=CC=N3)C=C2Cl)CC1	REAL300004317386	1	45	0.0	-79.53	378.68	7.42	-72.11
C[NH+]1CCN(C2=CC=C(NC(=O)C34CC(C(=O)[O-])(C3)C4)C=C2Cl)CC1	REAL300004317387	1	47	0.0	-73.71	384.51	8.70	-65.01
C[NH+]1CCN(C2=CC=C(NC(=O)C3(C(=O)[O-])CCC3)C=C2Cl)CC1	REAL300004317388	1	46	0.0	-70.80	368.11	8.12	-62.68
C[NH+]1CCN(C2=CC=C(NC(=O)C(C)(C)C(=O)[O-])C=C2Cl)CC1	REAL300004317389	1	45	0.0	-76.28	360.88	8.26	-68.02
C[NH+]1CCN(C2=CC=C(NC(=O)CC3CCC(C(=O)[O-])CC3)C=C2Cl)CC1	REAL300004317390	1	55	0.0	-78.85	425.90	10.07	-68.78
C[NH+]1CCN(C2=CC=C(NC(=O)C34CCC(C(=O)[O-])(CC3)C4)C=C2Cl)CC1	REAL300004317391	1	53	0.0	-79.90	414.92	9.55	-70.35
C[NH+]1CCN(C2=CC=C(NC(=O)CC(C)(C)CC(=O)[O-])C=C2Cl)CC1	REAL300004317392	1	51	0.0	-73.00	390.24	8.56	-64.44
C[NH+]1CCN(C2=CC=C(NC(=O)CCCC(=O)[O-])C=C2Cl)CC1	REAL300004317393	1	45	0.0	-76.20	367.89	7.74	-68.46
CC(CC(=O)[O-])CC(=O)NC1=CC=C(N2CC[NH+](C)CC2)C(Cl)=C1	REAL300004317394	1	48	0.0	-74.97	380.49	8.19	-66.78
C[NH+]1CCN(C2=CC=C(NC(=O)C3=NOC(C(=O)[O-])=C3)C=C2Cl)CC1	REAL300004317395	1	42	0.0	-70.36	361.95	6.69	-63.67
C[NH+]1CCN(C2=CC=C(NC(=O)C3(C(=O)[O-])CCCC3)C=C2Cl)CC1	REAL300004317396	1	49	0.0	-68.32	382.56	8.71	-59.61
CC1=C(C(=O)NC2=CC=C(N3CC[NH+](C)CC3)C(Cl)=C2)C=C(C(=O)[O-])O1	REAL300004317397	1	46	0.0	-72.78	383.95	8.27	-64.51
CC1=C(C(=O)[O-])OC(C(=O)NC2=CC=C(N3CC[NH+](C)CC3)C(Cl)=C2)=C1	REAL300004317398	1	46	0.0	-70.20	385.14	8.12	-62.08
C[NH+]1CCN(C2=CC=C(NC(=O)CN3C=C(C(=O)[O-])C=N3)C=C2Cl)CC1	REAL300004317399	1	46	0.0	-89.28	387.53	7.30	-81.98
C[NH+]1CCN(C2=CC=C(NC(=O)C3=CC=C(C=CC(=O)[O-])O3)C=C2Cl)CC1	REAL300004317400	1	47	0.0	-74.86	400.63	8.70	-66.16
C[NH+]1CCN(C2=CC=C(NC(=O)C3(C(=O)[O-])CC4(CCC4)C3)C=C2Cl)CC1	REAL300004317401	1	53	0.0	-65.30	412.47	9.81	-55.49
C[NH+]1CCN(C2=CC=C(NC(=O)CCSCC(=O)[O-])C=C2Cl)CC1	REAL300004317402	1	46	0.0	-72.87	390.92	8.33	-64.54
C[NH+]1CCN(C2=CC=C(NC(=O)C3=CC=C(C(=O)[O-])C=N3)C=C2Cl)CC1	REAL300004317403	1	45	0.0	-71.97	378.48	7.40	-64.57
C[NH+]1CCN(C2=CC=C(NC(=O)COCC(=O)[O-])C=C2Cl)CC1	REAL300004317404	1	43	0.0	-78.16	360.01	6.92	-71.24
CN1N=C(C(=O)[O-])C=C1C(=O)NC1=CC=C(N2CC[NH+](C)CC2)C(Cl)=C1	REAL300004317405	1	46	0.0	-82.23	381.71	6.97	-75.26
C[C@@H]1C[C@H](C(=O)NC2=CC=C(N3CC[NH+](C)CC3)C(Cl)=C2)O[C@H]1C(=O)[O-]	REAL300004317406	1	50	0.0	-79.67	403.04	8.56	-71.11
C[NH+]1CCN(C2=CC=C(NC(=O)C(C)(C)CCC(=O)[O-])C=C2Cl)CC1	REAL300004317407	1	51	0.0	-77.02	399.09	8.68	-68.34
C[NH+]1CCN(C2=CC=C(NC(=O)C3=CC=C(CC(=O)[O-])C=C3)C=C2Cl)CC1	REAL300004317408	1	49	0.0	-73.34	403.27	9.90	-63.44
C[NH+]1CCN(C2=CC=C(NC(=O)C3=CC=C(C=CC(=O)[O-])C=C3)C=C2Cl)CC1	REAL300004317409	1	50	0.0	-77.07	413.16	10.43	-66.64
C[NH+]1CCN(C2=CC=C(NC(=O)C=CC3=CC(C(=O)[O-])=CO3)C=C2Cl)CC1	REAL300004317410	1	47	0.0	-75.30	400.13	8.59	-66.71
C[NH+]1CCN(C2=CC=C(NC(=O)C=CC3=CC=C(C(=O)[O-])O3)C=C2Cl)CC1	REAL300004317411	1	47	0.0	-77.75	401.38	8.96	-68.79
C[NH+]1CCN(C2=CC=C(NC(=O)[C@H]3CC[C@@H](C(=O)[O-])C3)C=C2Cl)CC1	REAL300004317412	1	49	0.0	-87.09	388.02	8.72	-78.37
CC1=CC=C(C(=O)NC2=CC=C(N3CC[NH+](C)CC3)C(Cl)=C2)C=C1C(=O)[O-]	REAL300004317413	1	49	0.0	-90.93	400.77	9.75	-81.18
C[NH+]1CCN(C2=CC=C(NC(=O)C3=CN=CC(C(=O)[O-])=C3)C=C2Cl)CC1	REAL300004317414	1	45	0.0	-81.75	375.97	7.35	-74.40
CC1=NC=C(C(=O)[O-])C=C1C(=O)NC1=CC=C(N2CC[NH+](C)CC2)C(Cl)=C1	REAL300004317415	1	48	0.0	-68.60	392.08	8.00	-60.60
C[NH+]1CCN(C2=CC=C(NC(=O)CN3C=CC(C(=O)[O-])=N3)C=C2Cl)CC1	REAL300004317416	1	46	0.0	-90.34	387.16	7.30	-83.04
C[NH+]1CCN(C2=CC=C(NC(=O)[C@H]3CC[C@H]3C(=O)[O-])C=C2Cl)CC1	REAL300004317417	1	46	0.0	-73.54	368.69	7.96	-65.58
C[NH+]1CCN(C2=CC=C(NC(=O)[C@H]3CC[C@@H](CCC(=O)[O-])O3)C=C2Cl)CC1	REAL300004317418	1	53	0.0	-88.70	424.84	8.97	-79.73
C[NH+]1CCN(C2=CC=C(NC(=O)CC[C@@H]3C[C@H](C(=O)[O-])CO3)C=C2Cl)CC1	REAL300004317419	1	53	0.0	-81.54	423.62	7.95	-73.59
C[NH+]1CCN(C2=CC=C(NC(=O)[C@H]3CC[C@H]3C(=O)[O-])C=C2Cl)CC1	REAL300004317420	1	46	0.0	-73.54	368.69	7.96	-65.58
C[NH+]1CCN(C2=CC=C(NC(=O)[C@H]3C[C@H]3C(=O)[O-])C=C2Cl)CC1	REAL300004317421	1	43	0.0	-71.60	355.81	7.58	-64.02
CC1=C(C(=O)NC2=CC=C(N3CC[NH+](C)CC3)C(Cl)=C2)OC(C(=O)[O-])=C1	REAL300004317422	1	46	0.0	-70.08	385.02	8.23	-61.85
CCC(C(=O)[O-])C(=O)NC1=CC=C(N2CC[NH+](C)CC2)C(Cl)=C1	REAL300004317423	1	45	0.0	-66.83	365.98	7.57	-59.26
CC(C)C(C(=O)[O-])C(=O)NC1=CC=C(N2CC[NH+](C)CC2)C(Cl)=C1	REAL300004317424	1	48	0.0	-63.99	372.10	8.22	-55.77
C[NH+]1CCN(C2=CC=C(NC(=O)[C@H]3CCCC[C@H]3C(=O)[O-])C=C2Cl)CC1	REAL300004317425	1	52	0.0	-82.10	394.72	9.77	-72.33
CN1CCN(C2=CC=C(NC(=O)C[N@@H+]3CCCC(C(=O)[O-])C3)C=C2Cl)CC1	REAL300004317426	0	54	0.0	-51.06	419.10	7.00	-44.06
CN1CCN(C2=CC=C(NC(=O)C[N@H+]3CCCC(C(=O)[O-])C3)C=C2Cl)CC1	REAL300004317426	1	54	0.0	-50.14	413.88	7.00	-43.14
C[NH+]1CCN(C2=CC=C(NC(=O)[C@@H]3C[C@H]3C(=O)[O-])C=C2Cl)CC1	REAL300004317427	1	43	0.0	-71.90	357.95	7.69	-64.21
C[NH+]1CCN(C2=CC=C(NC(=O)C3CC4(CC4C(=O)[O-])C3)C=C2Cl)CC1	REAL300004317428	1	50	0.0	-72.46	403.50	9.49	-62.97
C[NH+]1CCN(C2=CC=C(NC(=O)[C@H]3C[C@@H](C(=O)[O-])C3)C=C2Cl)CC1	REAL300004317429	1	46	0.0	-76.63	372.93	8.15	-68.48
CC(C)[C@@]1(C(=O)[O-])C[C@@H]1C(=O)NC1=CC=C(N2CC[NH+](C)CC2)C(Cl)=C1	REAL300004317430	1	52	0.0	-94.02	408.94	10.17	-83.85
CC1=CC=C(C(=O)[O-])C=C1C(=O)NC1=CC=C(N2CC[NH+](C)CC2)C(Cl)=C1	REAL300004317431	1	49	0.0	-72.14	396.65	9.82	-62.32
C[NH+]1CCN(C2=CC=C(NC(=O)C3CC(C)(C(=O)[O-])C3)C=C2Cl)CC1	REAL300004317432	1	49	0.0	-70.29	390.25	8.55	-61.74
C[NH+]1CCN(C2=CC=C(NC(=O)C3=C(C(=O)[O-])SC=C3)C=C2Cl)CC1	REAL300004317433	1	43	0.0	-86.57	369.71	8.89	-77.68
C[NH+]1CCN(C2=CC=C(NC(=O)C3=CC(C(=O)[O-])=NN3)C=C2Cl)CC1	REAL300004317434	1	43	0.0	-77.99	364.67	5.57	-72.42
CC1=C(C(=O)[O-])C=NC=C1C(=O)NC1=CC=C(N2CC[NH+](C)CC2)C(Cl)=C1	REAL300004317435	1	48	0.0	-72.44	386.62	7.90	-64.54
CCCC(C(=O)[O-])C(=O)NC1=CC=C(N2CC[NH+](C)CC2)C(Cl)=C1	REAL300004317436	1	48	0.0	-64.58	381.63	8.52	-56.06
CC1=CC(C(=O)[O-])=CC=C1C(=O)NC1=CC=C(N2CC[NH+](C)CC2)C(Cl)=C1	REAL300004317437	1	49	0.0	-79.53	397.27	9.83	-69.70
C[NH+]1CCN(C2=CC=C(NC(=O)C3CC4(CC(C(=O)[O-])C4)C3)C=C2Cl)CC1	REAL300004317438	1	53	0.0	-76.80	421.77	10.01	-66.79
CN1C(C(=O)[O-])=CC=C1C(=O)NC1=CC=C(N2CC[NH+](C)CC2)C(Cl)=C1	REAL300004317439	1	47	0.0	-74.25	383.43	8.34	-65.91
C[NH+]1CCN(C2=CC=C(NC(=O)C3(C(=O)[O-])CC=CC3)C=C2Cl)CC1	REAL300004317440	1	47	0.0	-68.98	377.51	8.63	-60.35
CC1=C(C(=O)[O-])C(C(=O)NC2=CC=C(N3CC[NH+](C)CC3)C(Cl)=C2)=NN1	REAL300004317441	1	46	0.0	-87.34	378.98	6.98	-80.36
C[NH+]1CCN(C2=CC=C(NC(=O)CC3(CC(=O)[O-])CC3)C=C2Cl)CC1	REAL300004317442	1	49	0.0	-71.44	391.73	8.90	-62.54
C[NH+]1CCN(C2=CC=C(NC(=O)C3=CSC(C(=O)[O-])=N3)C=C2Cl)CC1	REAL300004317443	1	42	0.0	-70.34	370.77	6.28	-64.06
COC(C(=O)[O-])C(=O)NC1=CC=C(N2CC[NH+](C)CC2)C(Cl)=C1	REAL300004317444	1	43	0.0	-68.62	356.24	6.77	-61.85
C[NH+]1CCN(C2=CC=C(NC(=O)[C@@]3(C)C[C@H]3C(=O)[O-])C=C2Cl)CC1	REAL300004317445	1	46	0.0	-67.86	373.57	8.35	-59.51
CC1=C(C(=O)NC2=CC=C(N3CC[NH+](C)CC3)C(Cl)=C2)C=C(C(=O)[O-])S1	REAL300004317446	1	46	0.0	-72.89	390.07	8.98	-63.91
C[NH+]1CCN(C2=CC=C(NC(=O)C34CC(C(=O)[O-])(C3)CO4)C=C2Cl)CC1	REAL300004317447	1	48	0.0	-74.62	390.83	6.73	-67.89
CC(C(=O)[O-])C(=O)NC1=CC=C(N2CC[NH+](C)CC2)C(Cl)=C1	REAL300004317448	1	42	0.0	-74.82	341.96	7.70	-67.12
C[NH+]1CCN(C2=CC=C(NC(=O)/C=C/C3=CC=C(C(=O)[O-])C=C3)C=C2Cl)CC1	REAL300004317449	1	50	0.0	-83.74	415.58	10.32	-73.42
CC1CC1(C(=O)[O-])C(=O)NC1=CC=C(N2CC[NH+](C)CC2)C(Cl)=C1	REAL300004317450	1	46	0.0	-65.54	372.07	8.28	-57.26
C[NH+]1CCN(C2=CC=C(NC(=O)C3(C(=O)[O-])CC4(CCC4)C3)C=C2Cl)CC1	REAL300004317451	1	53	0.0	-65.30	412.47	9.81	-55.49
CN1N=CC(C(=O)[O-])=C1C(=O)NC1=CC=C(N2CC[NH+](C)CC2)C(Cl)=C1	REAL300004317452	1	46	0.0	-79.74	375.13	7.72	-72.02
CC1=C(C(=O)[O-])C=CC=C1C(=O)NC1=CC=C(N2CC[NH+](C)CC2)C(Cl)=C1	REAL300004317453	1	49	0.0	-86.09	390.93	9.70	-76.39
C=C1CCC1(C(=O)[O-])C(=O)NC1=CC=C(N2CC[NH+](C)CC2)C(Cl)=C1	REAL300004317454	1	47	0.0	-67.92	383.12	8.42	-59.50
C[NH+]1CCN(C2=CC=C(NC(=O)C3=CC(C(=O)[O-])=CS3)C=C2Cl)CC1	REAL300004317455	1	43	0.0	-84.64	374.30	8.15	-76.49
C[NH+]1CCN(C2=CC=C(NC(=O)[C@@H]3[C@H]4CC[C@H](O4)[C@@H]3C(=O)[O-])C=C2Cl)CC1	REAL300004317456	1	51	0.0	-74.78	401.11	7.51	-67.27
CC(C)[C@]1(C(=O)NC2=CC=C(N3CC[NH+](C)CC3)C(Cl)=C2)C[C@H]1C(=O)[O-]	REAL300004317457	1	52	0.0	-74.20	411.86	9.40	-64.80
C[NH+]1CCN(C2=CC=C(NC(=O)CC3=CC(C(=O)[O-])=CS3)C=C2Cl)CC1	REAL300004317458	1	46	0.0	-81.55	397.30	8.95	-72.60
C[NH+]1CCN(C2=CC=C(NC(=O)[C@H]3[C@@H](C(=O)[O-])C3(C)C)C=C2Cl)CC1	REAL300004317459	1	49	0.0	-74.00	387.71	8.68	-65.32
C[NH+](C)CCN(CC1CCCO1)C(=O)C1=CC=C(C(=O)[O-])C=C1	REAL300004317460	0	47	0.0	-70.05	359.83	8.54	-61.51
C[NH+](C)CCN(CC1CCCO1)C(=O)C1=CC=CC(OCC(=O)[O-])=C1	REAL300004317461	0	51	0.0	-75.87	392.17	8.82	-67.05
C[NH+](C)CCN(CC1CCCO1)C(=O)C1=CC=CC(C(=O)[O-])=C1	REAL300004317462	0	47	0.0	-67.93	364.04	8.70	-59.23
C[NH+](C)CCN(CC1CCCO1)C(=O)C1=CC=C(C(=O)[O-])S1	REAL300004317463	0	44	0.0	-80.58	347.04	7.78	-72.80
C[NH+](C)CCN(CC1CCCO1)C(=O)C1=CC=CC(C(=O)[O-])=N1	REAL300004317464	0	46	0.0	-38.74	355.23	8.11	-30.63
CCOC1=CC(C(=O)N(CC[NH+](C)C)CC2CCCO2)=CC=C1OCC(=O)[O-]	REAL300004317465	0	58	0.0	-86.76	441.03	9.88	-76.88
C[NH+](C)CCN(CC1CCCO1)C(=O)CCC1=CC=C(C(=O)[O-])C=C1	REAL300004317466	0	53	0.0	-82.35	412.08	10.76	-71.59
C[NH+](C)CCN(CC1CCCO1)C(=O)C1=CC=NC(C(=O)[O-])=C1	REAL300004317467	0	46	0.0	-100.24	355.59	6.56	-93.68
C[NH+](C)CCN(CC1CCCO1)C(=O)C=CC1=CC=C(C(=O)[O-])C=C1	REAL300004317468	0	51	0.0	-75.98	401.57	10.17	-65.81
C[NH+](C)CCN(CC1CCCO1)C(=O)C1=CC(C(=O)[O-])=CC([N+](=O)[O-])=C1	REAL300004317469	0	49	0.0	-51.94	390.65	9.10	-42.84
C[NH+](C)CCN(CC1CCCO1)C(=O)C1=CC(C(=O)[O-])=CC([N+](=O)[O-])=C1	REAL300004317470	0	49	0.0	-51.94	390.65	9.10	-42.84
C[NH+](C)CCN(CC1CCCO1)C(=O)C1=CC=C(C(=O)[O-])O1	REAL300004317471	0	44	0.0	-49.58	348.88	7.46	-42.12
C[NH+](C)CCN(CC1CCCO1)C(=O)CCC1=CC=CC=C1C(=O)[O-]	REAL300004317472	0	53	0.0	-73.53	403.21	10.13	-63.40
CC1=CC(C(=O)N(CC[NH+](C)C)CC2CCCO2)=CC(C)=C1OCC(=O)[O-]	REAL300004317473	0	57	0.0	-75.12	436.20	10.04	-65.08
C[NH+](C)CCN(CC1CCCO1)C(=O)CC1=CC=CC(C(=O)[O-])=C1	REAL300004317474	0	50	0.0	-83.70	390.71	9.58	-74.12
C[NH+](C)CCN(CC1CCCO1)C(=O)C1CCCC(C(=O)[O-])C1	REAL300004317475	0	53	0.0	-94.45	386.50	8.77	-85.68
C[NH+](C)CCN(CC1CCCO1)C(=O)C1=CC=C(C(=O)[O-])N=C1	REAL300004317476	0	46	0.0	-77.61	356.67	6.66	-70.95
C[NH+](C)CCN(CC1CCCO1)C(=O)C1=CC=C(C(=O)[O-])C=N1	REAL300004317477	0	46	0.0	-70.23	356.96	8.31	-61.92
C[NH+](C)CCN(CC1CCCO1)C(=O)CC(C)(C)CC(=O)[O-]	REAL300004317478	0	52	0.0	-73.88	372.67	8.61	-65.27
C[NH+](C)CCN(CC1CCCO1)C(=O)C1=CC=C(C(=O)[O-])C=C1F	REAL300004317479	0	47	0.0	-72.62	366.24	8.57	-64.05
C[NH+](C)CCN(CC1CCCO1)C(=O)C1=CN=C(C(=O)[O-])C=N1	REAL300004317480	0	45	0.0	-67.04	347.49	6.01	-61.03
C[NH+](C)CCN(CC1CCCO1)C(=O)[C@H]1CC[C@H](C(=O)[O-])CC1	REAL300004317481	0	53	0.0	-76.41	383.09	9.29	-67.12
C[NH+](C)CCN(CC1CCCO1)C(=O)C1CCC(C(=O)[O-])CC1	REAL300004317482	0	53	0.0	-78.19	388.38	8.81	-69.38
C[NH+](C)CCN(CC1CCCO1)C(=O)CC1=CC=C(C(=O)[O-])C=C1	REAL300004317483	0	50	0.0	-80.56	390.92	9.61	-70.95
C[NH+](C)CCN(CC1CCCO1)C(=O)CN1C=C(C(=O)[O-])N=N1	REAL300004317484	0	46	0.0	-93.14	367.86	5.53	-87.61
CC1=NC(C(=O)N(CC[NH+](C)C)CC2CCCO2)=CC=C1C(=O)[O-]	REAL300004317485	0	49	0.0	-64.23	371.79	8.48	-55.75
C[NH+](C)CCN(CC1CCCO1)C(=O)C1=CC(Br)=CC(C(=O)[O-])=C1	REAL300004317486	0	47	0.0	-87.18	382.82	8.90	-78.28
C[NH+](C)CCN(CC1CCCO1)C(=O)C1=CC=C(C(=O)[O-])C=C1	REAL300004317487	0	47	0.0	-70.05	359.83	8.54	-61.51
C[NH+](C)CCN(CC1CCCO1)C(=O)[C@H]1CC[C@@H](C(=O)[O-])C1	REAL300004317488	0	50	0.0	-71.50	368.49	8.53	-62.97
C[NH+](C)CCN(CC1CCCO1)C(=O)C1=CC=CC(CC(=O)[O-])=C1	REAL300004317489	0	50	0.0	-75.77	380.52	9.35	-66.42
C[NH+](C)CCN(CC1CCCO1)C(=O)C1=C(CC(=O)[O-])OC=C1	REAL300004317490	0	47	0.0	-68.13	356.87	8.07	-60.06
CC1=COC(CC(=O)[O-])=C1C(=O)N(CC[NH+](C)C)CC1CCCO1	REAL300004317491	0	50	0.0	-87.82	393.74	8.42	-79.40
C[NH+](C)CCN(CC1CCCO1)C(=O)C1=CC(C(=O)[O-])=CC=N1	REAL300004317492	0	46	0.0	-82.72	350.15	7.98	-74.74
C[NH+](C)CCN(CC1CCCO1)C(=O)CC1CCC(C(=O)[O-])CC1	REAL300004317493	0	56	0.0	-86.25	410.84	9.85	-76.40
C[NH+](C)CCN(CC1CCCO1)C(=O)CC(C)(C)CC(=O)[O-]	REAL300004317494	0	52	0.0	-73.88	372.67	8.61	-65.27
CC(CC(=O)[O-])CC(=O)N(CC[NH+](C)C)CC1CCCO1	REAL300004317495	0	49	0.0	-75.60	362.93	8.23	-67.37
C[NH+](C)CCN(CC1CCCO1)C(=O)C1=CC=NC2=C(C(=O)[O-])C=NN21	REAL300004317496	0	49	0.0	-83.54	382.60	8.18	-75.36
C[NH+](C)CCN(CC1CCCO1)C(=O)C1=C(CC(=O)[O-])C2=CC=CC=C2N1	REAL300004317497	0	54	0.0	-69.22	422.70	9.29	-59.93
C[NH+](C)CCN(CC1CCCO1)C(=O)C1=NOC(C(=O)[O-])=C1	REAL300004317498	0	43	0.0	-63.65	341.41	6.88	-56.77
C[NH+](C)CCN(CC1CCCO1)C(=O)CC1CCCC2=CC=C(C(=O)[O-])C=C21	REAL300004317499	0	60	0.0	-76.34	438.19	11.91	-64.43
CC1=C(C(=O)N(CC[NH+](C)C)CC2CCCO2)C=C(C(=O)[O-])O1	REAL300004317500	0	47	0.0	-72.68	372.65	7.87	-64.81
CC1=C(C(=O)[O-])OC(C(=O)N(CC[NH+](C)C)CC2CCCO2)=C1	REAL300004317501	0	47	0.0	-70.20	363.93	8.69	-61.51
C[NH+](C)CCN(CC1CCCO1)C(=O)CN1C=C(C(=O)[O-])C=N1	REAL300004317502	0	47	0.0	-80.17	365.94	7.14	-73.03
C[NH+](C)CCN(CC1CCCO1)C(=O)C1=CC=C(C=CC(=O)[O-])O1	REAL300004317503	0	48	0.0	-66.79	377.77	8.46	-58.33
C[NH+](C)CCN(CC1CCCO1)C(=O)C1=CC=C(OCC(=O)[O-])C=C1	REAL300004317504	0	51	0.0	-79.44	387.66	9.26	-70.18
C[NH+](C)CCN(CC1CCCO1)C(=O)CCSCC(=O)[O-]	REAL300004317505	0	47	0.0	-76.60	375.85	8.46	-68.14
C[NH+](C)CCN(CC1CCCO1)C(=O)C1=CC=C(C(=O)[O-])C=N1	REAL300004317506	0	46	0.0	-70.23	356.96	8.31	-61.92
CN1N=C(C(=O)[O-])C=C1C(=O)N(CC[NH+](C)C)CC1CCCO1	REAL300004317507	0	47	0.0	-79.49	348.11	6.25	-73.24
C[C@@H]1C[C@H](C(=O)N(CC[NH+](C)C)CC2CCCO2)O[C@H]1C(=O)[O-]	REAL300004317508	0	51	0.0	-83.59	385.36	8.39	-75.20
C[NH+](C)CCN(CC1CCCO1)C(=O)C1=CC=C(CC(=O)[O-])C=C1	REAL300004317509	0	50	0.0	-79.56	375.04	8.97	-70.59
C[NH+](C)CCN(CC1CCCO1)C(=O)C1=CC=C(C=CC(=O)[O-])C=C1	REAL300004317510	0	51	0.0	-81.29	385.02	9.47	-71.82
C[NH+](C)CCN(CC1CCCO1)C(=O)C=CC1=CC(C(=O)[O-])=CO1	REAL300004317511	0	48	0.0	-76.11	386.09	8.39	-67.72
C[NH+](C)CCN(CC1CCCO1)C(=O)COCC1=C(C(=O)[O-])N=CO1	REAL300004317512	0	50	0.0	-82.50	399.02	4.69	-77.81
C[NH+](C)CCN(CC1CCCO1)C(=O)C=CC1=CC=C(C(=O)[O-])O1	REAL300004317513	0	48	0.0	-70.45	387.48	8.66	-61.79
C[NH+](C)CCN(CC1CCCO1)C(=O)[C@H]1CC[C@@H](C(=O)[O-])C1	REAL300004317514	0	50	0.0	-71.50	368.49	8.53	-62.97
CC1=CC=C(C(=O)N(CC[NH+](C)C)CC2CCCO2)C=C1C(=O)[O-]	REAL300004317515	0	50	0.0	-101.52	378.29	9.52	-92.00
C[NH+](C)CCN(CC1CCCO1)C(=O)C1=CN=CC(C(=O)[O-])=C1	REAL300004317516	0	46	0.0	-74.02	353.36	6.73	-67.29
CC1=NC=C(C(=O)[O-])C=C1C(=O)N(CC[NH+](C)C)CC1CCCO1	REAL300004317517	0	49	0.0	-56.87	382.10	7.46	-49.41
C[NH+](C)CCN(CC1CCCO1)C(=O)CN1C=CC(C(=O)[O-])=N1	REAL300004317518	0	47	0.0	-83.83	372.33	7.06	-76.77
C[NH+](C)CCN(CC1CCCO1)C(=O)CCCN1C=CC(C(=O)[O-])=N1	REAL300004317519	0	53	0.0	-86.40	415.93	8.45	-77.95
C[NH+](C)CCN(CC1CCCO1)C(=O)[C@H]1CC[C@@H](CCC(=O)[O-])O1	REAL300004317520	0	54	0.0	-73.72	401.55	8.78	-64.94
C[NH+](C)CCN(CC1CCCO1)C(=O)CC[C@@H]1C[C@H](C(=O)[O-])CO1	REAL300004317521	0	54	0.0	-75.19	406.07	7.92	-67.27
CC1=C(C(=O)N(CC[NH+](C)C)CC2CCCO2)OC(C(=O)[O-])=C1	REAL300004317522	0	47	0.0	-72.24	360.31	8.70	-63.54
C[NH+](C)CCN(CC1CCCO1)C(=O)[C@@H]1C2C=CC(CC2)[C@@H]1C(=O)[O-]	REAL300004317523	0	55	0.0	-69.42	389.97	10.22	-59.20
CC(C)C(C(=O)[O-])C(=O)N(CC[NH+](C)C)CC1CCCO1	REAL300004317524	0	49	0.0	-53.53	363.95	7.74	-45.79
C[NH+](C)CCN(CC1CCCO1)C(=O)[C@H]1CCCC[C@H]1C(=O)[O-]	REAL300004317525	0	53	0.0	-71.59	372.22	9.40	-62.19
C[NH+](C)CCN(CC1CCCO1)C(=O)CN1CCCC(C(=O)[O-])C1	REAL300004317526	1	55	0.0	-75.44	402.62	7.14	-68.30
C[NH+](C)CCN(CC1CCCO1)C(=O)C1=C(CC(=O)[O-])C2=CC=CC=C2N1	REAL300004317527	0	54	0.0	-69.22	422.70	9.29	-59.93
C[NH+](C)CCN(CC1CCCO1)C(=O)CN1C=C(C(=O)[O-])C2=CC=CC=C21	REAL300004317528	0	54	0.0	-85.64	424.27	11.01	-74.63
C[NH+](C)CCN(CC1CCCO1)C(=O)C1CC2(CC2C(=O)[O-])C1	REAL300004317529	0	51	0.0	-75.39	382.00	9.11	-66.28
CC(C)[C@@]1(C(=O)[O-])C[C@@H]1C(=O)N(CC[NH+](C)C)CC1CCCO1	REAL300004317530	0	53	0.0	-92.39	393.78	10.02	-82.37
CC1=CC=C(C(=O)[O-])C=C1C(=O)N(CC[NH+](C)C)CC1CCCO1	REAL300004317531	0	50	0.0	-65.94	385.83	9.56	-56.38
C[NH+](C)CCN(CC1CCCO1)C(=O)C1CC(C)(C(=O)[O-])C1	REAL300004317532	0	50	0.0	-74.55	367.19	8.01	-66.54
C[NH+](C)CCN(CC1CCCO1)C(=O)C1=CC(C(=O)[O-])=NN1	REAL300004317533	0	44	0.0	-83.15	341.52	6.36	-76.79
CC1=C(C(=O)[O-])C=NC=C1C(=O)N(CC[NH+](C)C)CC1CCCO1	REAL300004317534	0	49	0.0	-71.23	375.63	7.29	-63.94
CCCC(C(=O)[O-])C(=O)N(CC[NH+](C)C)CC1CCCO1	REAL300004317535	0	49	0.0	-57.64	369.95	7.87	-49.77
CC1=CC(C(=O)[O-])=CC=C1C(=O)N(CC[NH+](C)C)CC1CCCO1	REAL300004317536	0	50	0.0	-74.00	386.76	9.11	-64.89
C[NH+](C)CCN(CC1CCCO1)C(=O)C1=CC=C(C(=O)[O-])C=C1Cl	REAL300004317537	0	47	0.0	-79.03	373.84	8.85	-70.18
C[NH+](C)CCN(CC1CCCO1)C(=O)C1CC2(CC(C(=O)[O-])C2)C1	REAL300004317538	0	54	0.0	-72.74	404.84	9.66	-63.08
COC1=CC(C(=O)[O-])=NC(C(=O)N(CC[NH+](C)C)CC2CCCO2)=C1	REAL300004317539	0	50	0.0	-38.82	386.73	7.19	-31.63
CN1C(C(=O)[O-])=CC=C1C(=O)N(CC[NH+](C)C)CC1CCCO1	REAL300004317540	0	48	0.0	-79.41	354.66	7.92	-71.49
C[NH+](C)CCN(CC1CCCO1)C(=O)C1=CC=C(CCC(=O)[O-])C=C1	REAL300004317541	0	53	0.0	-79.90	400.23	10.55	-69.35
C[NH+](C)CCN(CC1CCCO1)C(=O)CC1(CC(=O)[O-])CC1	REAL300004317542	0	50	0.0	-69.92	379.00	8.46	-61.46
C[NH+](C)CCN(CC1CCCO1)C(=O)C1CC2(C1)C(C(=O)[O-])C2(F)F	REAL300004317543	0	51	0.0	-78.15	397.54	9.21	-68.94
C[NH+](C)CCN(CC1CCCO1)C(=O)C1=CSC(C(=O)[O-])=N1	REAL300004317544	0	43	0.0	-31.69	342.89	7.08	-24.61
CC1=C(C(=O)N(CC[NH+](C)C)CC2CCCO2)C=C(C(=O)[O-])S1	REAL300004317545	0	47	0.0	-65.51	379.27	8.52	-56.99
C[NH+](C)CCN(CC1CCCO1)C(=O)C1=CC2=C(SC(C(=O)[O-])=C2)S1	REAL300004317546	0	47	0.0	-85.96	385.72	8.79	-77.17
COC1=CC(C(=O)[O-])=C(Cl)C(C(=O)N(CC[NH+](C)C)CC2CCCO2)=C1	REAL300004317547	0	51	0.0	-68.33	396.73	8.23	-60.10
C[NH+](C)CCN(CC1CCCO1)C(=O)C1=CC2=C(C(=O)[O-])C=CC=C2S1	REAL300004317548	0	50	0.0	-92.25	387.73	9.89	-82.36
C[NH+](C)CCN(CC1CCCO1)C(=O)CCC1=CC=CN=C1C(=O)[O-]	REAL300004317549	0	52	0.0	-80.27	399.63	8.37	-71.90
C[NH+](C)CCN(CC1CCCO1)C(=O)/C=C/C1=CC=C(C(=O)[O-])C=C1	REAL300004317550	0	51	0.0	-75.43	401.16	10.16	-65.27
C[NH+](C)CCN(CC1CCCO1)C(=O)C1=CC2=C(N1)C(C(=O)[O-])=CS2	REAL300004317551	0	48	0.0	-50.16	380.37	8.73	-41.43
C[NH+](C)CCN(CC1CCCO1)C(=O)C1=CC2=C(C=C(C(=O)[O-])S2)N1	REAL300004317552	0	48	0.0	-80.40	384.09	8.95	-71.45
C[NH+](C)CCN(CC1CCCO1)C(=O)C1=CC2=C(N1)C(C(=O)[O-])=CO2	REAL300004317553	0	48	0.0	-74.04	379.58	6.98	-67.06
CC1=C(C(=O)[O-])C=CC=C1C(=O)N(CC[NH+](C)C)CC1CCCO1	REAL300004317554	0	50	0.0	-77.36	380.57	9.19	-68.17
C[NH+](C)CCN(CC1CCCO1)C(=O)C=CC1=CC=C(C(=O)[O-])N=C1	REAL300004317555	0	50	0.0	-78.49	397.59	8.29	-70.20
C[NH+](C)CCN(CC1CCCO1)C(=O)C1=CC(C(=O)[O-])=CS1	REAL300004317556	0	44	0.0	-91.05	345.86	7.63	-83.42
C[NH+](C)CCN(CC1CCCO1)C(=O)[C@@H]1[C@H]2CC[C@H](O2)[C@@H]1C(=O)[O-]	REAL300004317557	0	52	0.0	-54.26	385.07	7.32	-46.94
C[NH+](C)CCN(CC1CCCO1)C(=O)C1=CC=CC2=C(C(=O)[O-])C=CC=C12	REAL300004317558	0	53	0.0	-75.20	406.24	10.70	-64.50
CC(C)[C@]1(C(=O)N(CC[NH+](C)C)CC2CCCO2)C[C@H]1C(=O)[O-]	REAL300004317559	0	53	0.0	-56.90	379.38	8.57	-48.33
CC1=CC(C(=O)[O-])=CC=C1CC(=O)N(CC[NH+](C)C)CC1CCCO1	REAL300004317560	0	53	0.0	-82.97	400.57	10.19	-72.78
C[NH+](C)CCN(CC1CCCO1)C(=O)CC1=CC(C(=O)[O-])=CS1	REAL300004317561	0	47	0.0	-84.65	382.26	8.72	-75.93
C[NH+](C)CCN(CC1CCCO1)C(=O)CC1=CC=C(C(=O)[O-])C(F)=C1	REAL300004317562	0	50	0.0	-82.84	395.46	9.62	-73.22
C[NH+](C)CCN(CC1CCCO1)C(=O)[C@H]1[C@@H](C(=O)[O-])C1(C)C	REAL300004317563	0	50	0.0	-54.65	373.38	8.46	-46.19
C[NH+](C)CCN(CC1CCCO1)C(=O)C1=C2CCCCC2=C(C(=O)[O-])S1	REAL300004317564	0	54	0.0	-81.62	401.52	10.15	-71.47
CN(CC[NH+]1CCCC1)C(=O)C1=CC=CC(OCC(=O)[O-])=C1	REAL300004317565	0	44	0.0	-74.00	344.97	8.66	-65.34
CN(CC[NH+]1CCCC1)C(=O)C1CCCN1S(=O)(=O)C1=CC=C(C(=O)[O-])O1	REAL300004317566	0	52	0.0	-69.21	416.22	7.10	-62.11
CN(CC[NH+]1CCCC1)C(=O)C1=CC=CC=C1SCC1=C(C(=O)[O-])C=CO1	REAL300004317567	0	51	0.0	-76.11	414.77	11.41	-64.70
CC(SC1=CC=CC=C1C(=O)N(C)CC[NH+]1CCCC1)C(=O)[O-]	REAL300004317568	0	47	0.0	-67.51	371.77	10.15	-57.36
CCOC1=CC(C(=O)N(C)CC[NH+]2CCCC2)=CC=C1OCC(=O)[O-]	REAL300004317569	0	51	0.0	-77.63	395.26	9.33	-68.30
CN(CC[NH+]1CCCC1)C(=O)CCC1=CC=C(C(=O)[O-])C=C1	REAL300004317570	0	46	0.0	-75.24	363.12	10.26	-64.98
CN(CC[NH+]1CCCC1)C(=O)C=CC1=CC=C(C(=O)[O-])C=C1	REAL300004317571	0	44	0.0	-74.51	350.48	9.93	-64.58
CN(CC[NH+]1CCCC1)C(=O)CNS(=O)(=O)C1=CC=C(C(=O)[O-])C=C1	REAL300004317572	0	48	0.0	-74.74	395.77	5.12	-69.62
CN(CC[NH+]1CCCC1)C(=O)C1=CC(C(=O)[O-])=CC([N+](=O)[O-])=C1	REAL300004317573	0	42	0.0	-61.51	339.73	8.90	-52.61
CC1=NN(C2=CC=C(C(=O)N(C)CC[NH+]3CCCC3)C=C2)C(C)=C1CCC(=O)[O-]	REAL300004317574	0	59	0.0	-76.11	450.46	11.87	-64.24
CN(CC[NH+]1CCCC1)C(=O)C1=CC(C(=O)[O-])=CC([N+](=O)[O-])=C1	REAL300004317575	0	42	0.0	-61.51	339.73	8.90	-52.61
CC1=C(C(=O)[O-])C=NN1C1=CC=C(C(=O)N(C)CC[NH+]2CCCC2)C=C1	REAL300004317576	0	50	0.0	-77.39	386.54	9.80	-67.59
CN(CC[NH+]1CCCC1)C(=O)C1=CC(C(=O)[O-])=NN1C1=CC=CC=C1	REAL300004317577	0	47	0.0	-75.59	369.98	9.48	-66.11
CN(CC[NH+]1CCCC1)C(=O)CCC1=CC=CC=C1C(=O)[O-]	REAL300004317578	0	46	0.0	-67.20	354.20	9.98	-57.22
CC1=CC(C(=O)N(C)CC[NH+]2CCCC2)=CC(C)=C1OCC(=O)[O-]	REAL300004317579	0	50	0.0	-73.97	386.66	10.06	-63.91
CN(CC[NH+]1CCCC1)C(=O)C1=CC(Br)=CC(C(=O)[O-])=C1	REAL300004317580	0	40	0.0	-61.88	336.31	8.99	-52.89
CN(CC[NH+]1CCCC1)C(=O)C1=CC=CC=C1C1=CC=CC=C1C(=O)[O-]	REAL300004317581	0	50	0.0	-70.12	384.71	12.61	-57.51
CN(CC[NH+]1CCCC1)C(=O)C12CCC(C(=O)[O-])(CC1)CC2	REAL300004317582	0	50	0.0	-73.88	351.44	9.11	-64.77
CN(CC[NH+]1CCCC1)C(=O)C1=CC=NC2=C(C(=O)[O-])C=NN21	REAL300004317583	0	42	0.0	-80.99	339.43	7.62	-73.37
CN(CC[NH+]1CCCC1)C(=O)C1=C(CC(=O)[O-])C2=CC=CC=C2N1	REAL300004317584	0	47	0.0	-73.00	372.64	9.07	-63.93
CN(CC[NH+]1CCCC1)C(=O)CC1CCCC2=CC=C(C(=O)[O-])C=C21	REAL300004317585	0	53	0.0	-72.32	394.19	11.56	-60.76
CN(CC[NH+]1CCCC1)C(=O)C1=CC=C(OCC(=O)[O-])C=C1	REAL300004317586	0	44	0.0	-71.71	346.27	8.68	-63.03
CN(CC[NH+]1CCCC1)C(=O)C1CC(C(=O)[O-])=NN1C1=CC=CC=C1	REAL300004317587	0	49	0.0	-75.09	382.11	9.13	-65.96
CN(CC[NH+]1CCCC1)C(=O)C1=CC=C(C=CC(=O)[O-])C=C1	REAL300004317588	0	44	0.0	-73.80	347.34	9.69	-64.11
CN(CC[NH+]1CCCC1)C(=O)C1=CC=CC=C1CCC(=O)[O-]	REAL300004317589	0	46	0.0	-64.40	353.86	9.91	-54.49
CN(CC[NH+]1CCCC1)C(=O)COCC1=C(C(=O)[O-])N=CO1	REAL300004317590	0	43	0.0	-78.58	349.56	4.52	-74.06
CN(CC[NH+]1CCCC1)C(=O)CCCN1C=CC(C(=O)[O-])=N1	REAL300004317591	0	46	0.0	-85.00	366.47	8.30	-76.70
CN(CC[NH+]1CCCC1)C(=O)[C@@H]1C2C=CC(CC2)[C@@H]1C(=O)[O-]	REAL300004317592	0	48	0.0	-52.51	337.83	10.14	-42.37
CN(CC[NH+]1CCCC1)C(=O)C1(C(=O)[O-])CC1C1=CC=CC=C1	REAL300004317593	0	47	0.0	-64.80	363.14	10.33	-54.47
CN(CC[NH+]1CCCC1)C(=O)C1=C(CC(=O)[O-])C2=CC=CC=C2N1	REAL300004317594	0	47	0.0	-73.00	372.64	9.07	-63.93
CN(CC[NH+]1CCCC1)C(=O)CN1C=C(C(=O)[O-])C2=CC=CC=C21	REAL300004317595	0	47	0.0	-85.65	375.08	10.86	-74.79
CN(CC[NH+]1CCCC1)C(=O)C1=CC=C(C(=O)[O-])C=C1Cl	REAL300004317596	0	40	0.0	-70.39	325.30	8.81	-61.58
COC1=CC(C(=O)[O-])=NC(C(=O)N(C)CC[NH+]2CCCC2)=C1	REAL300004317597	0	43	0.0	-58.24	341.00	6.90	-51.34
CN(CC[NH+]1CCCC1)C(=O)C1=CC=C(CCC(=O)[O-])C=C1	REAL300004317598	0	46	0.0	-70.95	358.90	9.98	-60.97
CN(CC[NH+]1CCCC1)C(=O)C1CC2(C1)C(C(=O)[O-])C2(F)F	REAL300004317599	0	44	0.0	-70.27	350.41	9.23	-61.04
CN(CC[NH+]1CCCC1)C(=O)C1=CC2=C(SC(C(=O)[O-])=C2)S1	REAL300004317600	0	40	0.0	-76.58	340.51	8.72	-67.86
COC1=CC(C(=O)[O-])=C(Cl)C(C(=O)N(C)CC[NH+]2CCCC2)=C1	REAL300004317601	0	44	0.0	-72.11	350.52	8.00	-64.11
CC1=C(C(=O)[O-])C=CC(F)=C1C(=O)N(C)CC[NH+]1CCCC1	REAL300004317602	0	43	0.0	-63.91	345.06	9.10	-54.81
CN(CC[NH+]1CCCC1)C(=O)C1=CC2=C(C(=O)[O-])C=CC=C2S1	REAL300004317603	0	43	0.0	-80.26	345.84	9.43	-70.83
CN(CC[NH+]1CCCC1)C(=O)CCC1=CC=CN=C1C(=O)[O-]	REAL300004317604	0	45	0.0	-66.75	350.62	8.23	-58.52
CN(CC[NH+]1CCCC1)C(=O)/C=C/C1=CC=C(C(=O)[O-])C=C1	REAL300004317605	0	44	0.0	-74.76	350.76	9.95	-64.81
CN(CC[NH+]1CCCC1)C(=O)C1=CC2=C(N1)C(C(=O)[O-])=CS2	REAL300004317606	0	41	0.0	-65.25	336.26	7.92	-57.33
CN(CC[NH+]1CCCC1)C(=O)C1=CC2=C(C=C(C(=O)[O-])S2)N1	REAL300004317607	0	41	0.0	-74.61	337.33	8.11	-66.50
CN(CC[NH+]1CCCC1)C(=O)C1=CC2=C(N1)C(C(=O)[O-])=CO2	REAL300004317608	0	41	0.0	-66.66	327.61	7.06	-59.60
CN(CC[NH+]1CCCC1)C(=O)C=CC1=CC=C(C(=O)[O-])N=C1	REAL300004317609	0	43	0.0	-76.31	346.53	8.17	-68.14
CN(CC[NH+]1CCCC1)C(=O)C1=CC=CC2=C(C(=O)[O-])C=CC=C12	REAL300004317610	0	46	0.0	-75.85	354.56	10.47	-65.38
CC1=CC(C(=O)[O-])=CC=C1CC(=O)N(C)CC[NH+]1CCCC1	REAL300004317611	0	46	0.0	-81.68	356.56	9.80	-71.88
CN(CC[NH+]1CCCC1)C(=O)CC1=CC=C(C(=O)[O-])C(F)=C1	REAL300004317612	0	43	0.0	-82.37	346.27	9.49	-72.88
CN(CC[NH+]1CCCC1)C(=O)C1=C2CCCCC2=C(C(=O)[O-])S1	REAL300004317613	0	47	0.0	-70.73	361.00	9.81	-60.92
CN(CC[NH+]1CCCC1)C(=O)C12CCC(C(=O)[O-])(CC1)CC2	REAL300004317614	0	50	0.0	-73.88	351.44	9.11	-64.77
CC(CNC(=O)C1=CC=C(C(=O)[O-])C=C1)N1CC[NH+](C)CC1	REAL300004317615	0	45	0.0	-72.57	344.47	5.67	-66.90
CC(CNC(=O)C1=CC=CC(OCC(=O)[O-])=C1)N1CC[NH+](C)CC1	REAL300004317616	0	49	0.0	-82.02	375.56	5.94	-76.08
CC(CNC(=O)C1=CC=CC(C(=O)[O-])=C1)N1CC[NH+](C)CC1	REAL300004317617	0	45	0.0	-84.81	344.49	5.66	-79.15
CC(CNC(=O)C1=CC=C(C(=O)[O-])S1)N1CC[NH+](C)CC1	REAL300004317618	0	42	0.0	-65.51	338.78	4.83	-60.68
CC(CNC(=O)C1=CC=CC(C(=O)[O-])=N1)N1CC[NH+](C)CC1	REAL300004317619	0	44	0.0	-59.20	342.60	3.94	-55.26
CC(CNC(=O)C1=CC=CC=C1SC(C)C(=O)[O-])N1CC[NH+](C)CC1	REAL300004317620	0	52	0.0	-84.86	397.04	7.42	-77.44
CCOC1=CC(C(=O)NCC(C)N2CC[NH+](C)CC2)=CC=C1OCC(=O)[O-]	REAL300004317621	0	56	0.0	-78.11	426.56	6.61	-71.50
CC(CNC(=O)CCC1=CC=C(C(=O)[O-])C=C1)N1CC[NH+](C)CC1	REAL300004317622	0	51	0.0	-77.72	390.55	7.15	-70.57
CC(CNC(=O)C1=CC=NC(C(=O)[O-])=C1)N1CC[NH+](C)CC1	REAL300004317623	0	44	0.0	-86.35	340.58	3.90	-82.45
CC(CNC(=O)C=CC1=CC=C(C(=O)[O-])C=C1)N1CC[NH+](C)CC1	REAL300004317624	0	49	0.0	-77.38	379.01	6.86	-70.52
CC(CNC(=O)C=CC1=CC=C(C(=O)[O-])C=C1)[NH+]1CCN(C)CC1	REAL300004317624	1	49	0.0	-77.25	380.02	6.58	-70.67
CC(CNC(=O)CNS(=O)(=O)C1=CC=C(C(=O)[O-])C=C1)N1CC[NH+](C)CC1	REAL300004317625	0	53	0.0	-72.72	423.21	2.05	-70.67
CC(CNC(=O)C1=CC(C(=O)[O-])=CC([N+](=O)[O-])=C1)N1CC[NH+](C)CC1	REAL300004317626	0	47	0.0	-74.07	372.64	6.32	-67.75
CC(CNC(=O)C1=CC(C(=O)[O-])=CC([N+](=O)[O-])=C1)N1CC[NH+](C)CC1	REAL300004317627	0	47	0.0	-74.07	372.64	6.32	-67.75
CC1=C(C(=O)[O-])C=NN1C1=CC=C(C(=O)NCC(C)N2CC[NH+](C)CC2)C=C1	REAL300004317628	0	55	0.0	-78.63	419.46	7.23	-71.40
CC(CNC(=O)C1=CC(C(=O)[O-])=NN1C1=CC=CC=C1)N1CC[NH+](C)CC1	REAL300004317629	0	52	0.0	-92.37	390.47	7.74	-84.63
CC(CNC(=O)CCC1=CC=CC=C1C(=O)[O-])N1CC[NH+](C)CC1	REAL300004317630	0	51	0.0	-75.98	382.00	6.90	-69.08
CC1=CC(C(=O)NCC(C)N2CC[NH+](C)CC2)=CC(C)=C1OCC(=O)[O-]	REAL300004317631	0	55	0.0	-75.50	419.58	7.51	-67.99
CC(CNC(=O)CC1=CC=CC(C(=O)[O-])=C1)N1CC[NH+](C)CC1	REAL300004317632	0	48	0.0	-86.93	369.15	6.34	-80.59
CC(CNC(=O)C1CCCC(C(=O)[O-])C1)N1CC[NH+](C)CC1	REAL300004317633	0	51	0.0	-84.70	364.07	5.73	-78.97
CC(CNC(=O)C1=CC=C(C(=O)[O-])N=C1)N1CC[NH+](C)CC1	REAL300004317634	0	44	0.0	-71.63	340.36	3.89	-67.74
CC(CNC(=O)C1=CC=C(C(=O)[O-])C=N1)N1CC[NH+](C)CC1	REAL300004317635	0	44	0.0	-63.15	341.89	3.94	-59.21
CC(CNC(=O)C1=CC=C(C(=O)[O-])C=C1F)N1CC[NH+](C)CC1	REAL300004317636	0	45	0.0	-73.15	349.00	5.74	-67.41
CC(CNC(=O)C1=CN=C(C(=O)[O-])C=N1)N1CC[NH+](C)CC1	REAL300004317637	0	43	0.0	-65.59	337.47	2.08	-63.51
CC(CNC(=O)[C@H]1CC[C@H](C(=O)[O-])CC1)N1CC[NH+](C)CC1	REAL300004317638	0	51	0.0	-73.31	371.81	6.34	-66.97
CC(CNC(=O)C1CCC(C(=O)[O-])CC1)N1CC[NH+](C)CC1	REAL300004317639	0	51	0.0	-72.79	371.66	6.23	-66.56
CC(CNC(=O)CC1=CC=C(C(=O)[O-])C=C1)N1CC[NH+](C)CC1	REAL300004317640	0	48	0.0	-86.20	369.15	6.35	-79.85
CC(CNC(=O)CN1C=C(C(=O)[O-])N=N1)N1CC[NH+](C)CC1	REAL300004317641	0	44	0.0	-87.16	346.30	2.33	-84.83
CC1=NC(C(=O)NCC(C)N2CC[NH+](C)CC2)=CC=C1C(=O)[O-]	REAL300004317642	0	47	0.0	-63.48	358.15	4.45	-59.03
CC(CNC(=O)C1=CC(Br)=CC(C(=O)[O-])=C1)N1CC[NH+](C)CC1	REAL300004317643	0	45	0.0	-76.85	365.77	6.27	-70.58
CC(CNC(=O)C1=CC=C(C(=O)[O-])C=C1)N1CC[NH+](C)CC1	REAL300004317644	0	45	0.0	-72.57	344.47	5.67	-66.90
CC(CNC(=O)C1=CC=CC(CC(=O)[O-])=C1)N1CC[NH+](C)CC1	REAL300004317645	0	48	0.0	-79.77	366.67	6.43	-73.34
CC(CNC(=O)C1=CC=CC=C1C1=CC=CC=C1C(=O)[O-])N1CC[NH+](C)CC1	REAL300004317646	0	55	0.0	-81.02	410.52	9.05	-71.97
CC(CNC(=O)C1=C(CC(=O)[O-])OC=C1)N1CC[NH+](C)CC1	REAL300004317647	0	45	0.0	-80.66	346.93	4.58	-76.08
CC1=COC(CC(=O)[O-])=C1C(=O)NCC(C)N1CC[NH+](C)CC1	REAL300004317648	0	48	0.0	-73.54	373.78	5.21	-68.33
CC(CNC(=O)C1=CC(C(=O)[O-])=CC=N1)N1CC[NH+](C)CC1	REAL300004317649	0	44	0.0	-73.17	342.08	3.96	-69.21
CC(CNC(=O)CC1CCC(C(=O)[O-])CC1)N1CC[NH+](C)CC1	REAL300004317650	0	54	0.0	-80.68	389.27	6.60	-74.08
CC(CNC(=O)C12CCC(C(=O)[O-])(CC1)C2)N1CC[NH+](C)CC1	REAL300004317651	0	52	0.0	-83.16	378.77	6.12	-77.04
CC(CNC(=O)C12CCC(C(=O)[O-])(CC1)CC2)N1CC[NH+](C)CC1	REAL300004317652	0	55	0.0	-74.76	388.04	6.56	-68.20
CC(CNC(=O)C1=CC=NC2=C(C(=O)[O-])C=NN21)N1CC[NH+](C)CC1	REAL300004317653	0	47	0.0	-72.80	366.34	4.99	-67.81
CC(CNC(=O)C1=C(CC(=O)[O-])C2=CC=CC=C2N1)N1CC[NH+](C)CC1	REAL300004317654	0	52	0.0	-82.21	396.61	6.38	-75.83
CC(CNC(=O)CC1CCCC2=CC=C(C(=O)[O-])C=C21)N1CC[NH+](C)CC1	REAL300004317655	0	58	0.0	-67.98	423.39	8.56	-59.42
CC1=C(C(=O)NCC(C)N2CC[NH+](C)CC2)C=C(C(=O)[O-])O1	REAL300004317656	0	45	0.0	-64.67	347.61	4.82	-59.85
CC1=C(C(=O)[O-])OC(C(=O)NCC(C)N2CC[NH+](C)CC2)=C1	REAL300004317657	0	45	0.0	-60.36	348.83	4.65	-55.71
CC(CNC(=O)CN1C=C(C(=O)[O-])C=N1)N1CC[NH+](C)CC1	REAL300004317658	0	45	0.0	-83.51	351.22	3.81	-79.70
CC(CNC(=O)C1=CC=C(C=CC(=O)[O-])O1)N1CC[NH+](C)CC1	REAL300004317659	0	46	0.0	-62.94	364.03	5.25	-57.69
CC(CNC(=O)C1(C(=O)[O-])CC2(CCC2)C1)N1CC[NH+](C)CC1	REAL300004317660	0	52	0.0	-53.71	381.24	6.71	-47.00
CC(CNC(=O)C1=CC=C(OCC(=O)[O-])C=C1)N1CC[NH+](C)CC1	REAL300004317661	0	49	0.0	-73.07	375.49	5.95	-67.12
CC(CNC(=O)C1CC(C(=O)[O-])=NN1C1=CC=CC=C1)N1CC[NH+](C)CC1	REAL300004317662	0	54	0.0	-86.41	412.65	6.24	-80.17
CC(CNC(=O)CCSCC(=O)[O-])N1CC[NH+](C)CC1	REAL300004317663	0	45	0.0	-71.30	355.52	5.29	-66.01
CC(CNC(=O)C1=CC=C(C(=O)[O-])C=N1)N1CC[NH+](C)CC1	REAL300004317664	0	44	0.0	-63.15	341.89	3.94	-59.21
CC(CNC(=O)C1=CC(C(=O)[O-])=NN1C)N1CC[NH+](C)CC1	REAL300004317665	0	45	0.0	-68.68	346.65	3.33	-65.35
CC(CNC(=O)[C@H]1C[C@@H](C)[C@H](C(=O)[O-])O1)N1CC[NH+](C)CC1	REAL300004317666	0	49	0.0	-82.96	367.91	5.65	-77.31
CC(CNC(=O)C1=CC=C(CC(=O)[O-])C=C1)N1CC[NH+](C)CC1	REAL300004317667	0	48	0.0	-71.91	366.66	6.44	-65.47
CC(CNC(=O)C1=CC=C(C=CC(=O)[O-])C=C1)N1CC[NH+](C)CC1	REAL300004317668	0	49	0.0	-74.29	376.56	6.95	-67.34
CC(CNC(=O)C=CC1=CC(C(=O)[O-])=CO1)N1CC[NH+](C)CC1	REAL300004317669	0	46	0.0	-74.50	363.55	5.11	-69.39
CC(CNC(=O)C=CC1=CC(C(=O)[O-])=CO1)[NH+]1CCN(C)CC1	REAL300004317669	1	46	0.0	-73.28	364.57	4.83	-68.45
CC(CNC(=O)C1=CC=CC=C1CCC(=O)[O-])N1CC[NH+](C)CC1	REAL300004317670	0	51	0.0	-83.66	379.85	7.20	-76.46
CC(CNC(=O)COCC1=C(C(=O)[O-])N=CO1)N1CC[NH+](C)CC1	REAL300004317671	0	48	0.0	-86.84	377.27	1.41	-85.43
CC(CNC(=O)C=CC1=CC=C(C(=O)[O-])O1)N1CC[NH+](C)CC1	REAL300004317672	0	46	0.0	-68.35	365.09	5.46	-62.89
CC(CNC(=O)C=CC1=CC=C(C(=O)[O-])O1)[NH+]1CCN(C)CC1	REAL300004317672	1	46	0.0	-69.19	366.10	5.20	-63.99
CC1=CC=C(C(=O)NCC(C)N2CC[NH+](C)CC2)C=C1C(=O)[O-]	REAL300004317673	0	48	0.0	-86.03	364.54	6.29	-79.74
CC(CNC(=O)C1=CN=CC(C(=O)[O-])=C1)N1CC[NH+](C)CC1	REAL300004317674	0	44	0.0	-75.65	339.64	3.88	-71.77
CC1=NC=C(C(=O)[O-])C=C1C(=O)NCC(C)N1CC[NH+](C)CC1	REAL300004317675	0	47	0.0	-58.76	355.93	4.53	-54.23
CC(CNC(=O)CN1C=CC(C(=O)[O-])=N1)N1CC[NH+](C)CC1	REAL300004317676	0	45	0.0	-92.86	350.56	3.84	-89.02
CC(CNC(=O)CCCN1C=CC(C(=O)[O-])=N1)N1CC[NH+](C)CC1	REAL300004317677	0	51	0.0	-93.63	394.17	5.21	-88.42
CC(CNC(=O)[C@H]1CC[C@@H](CCC(=O)[O-])O1)N1CC[NH+](C)CC1	REAL300004317678	0	52	0.0	-84.16	389.25	6.00	-78.16
CC(CNC(=O)CC[C@@H]1C[C@H](C(=O)[O-])CO1)N1CC[NH+](C)CC1	REAL300004317679	0	52	0.0	-73.91	387.29	4.47	-69.44
CC1=C(C(=O)NCC(C)N2CC[NH+](C)CC2)OC(C(=O)[O-])=C1	REAL300004317680	0	45	0.0	-60.37	348.72	4.75	-55.62
CC(CNC(=O)[C@@H]1C2C=CC(CC2)[C@@H]1C(=O)[O-])N1CC[NH+](C)CC1	REAL300004317681	0	53	0.0	-62.79	367.04	6.95	-55.84
CC(CNC(=O)[C@H]1CCCC[C@H]1C(=O)[O-])N1CC[NH+](C)CC1	REAL300004317682	0	51	0.0	-82.93	357.85	6.42	-76.51
CC(CNC(=O)C1(C(=O)[O-])CC1C1=CC=CC=C1)N1CC[NH+](C)CC1	REAL300004317684	0	52	0.0	-56.67	383.87	7.55	-49.12
CC(CNC(=O)C1=C(CC(=O)[O-])C2=CC=CC=C2N1)N1CC[NH+](C)CC1	REAL300004317685	0	52	0.0	-82.21	396.61	6.38	-75.83
CC(CNC(=O)CN1C=C(C(=O)[O-])C2=CC=CC=C21)N1CC[NH+](C)CC1	REAL300004317686	0	52	0.0	-92.06	402.50	7.79	-84.27
CC(CNC(=O)C1CC2(CC2C(=O)[O-])C1)N1CC[NH+](C)CC1	REAL300004317687	0	49	0.0	-85.82	362.43	6.83	-78.99
CC(C)[C@@]1(C(=O)[O-])C[C@@H]1C(=O)NCC(C)N1CC[NH+](C)CC1	REAL300004317688	0	51	0.0	-73.17	377.74	6.71	-66.46
CC1=CC=C(C(=O)[O-])C=C1C(=O)NCC(C)N1CC[NH+](C)CC1	REAL300004317689	0	48	0.0	-60.69	360.52	6.34	-54.35
CC(CNC(=O)C1=C(C(=O)[O-])SC=C1)N1CC[NH+](C)CC1	REAL300004317690	0	42	0.0	-85.15	331.93	5.61	-79.54
CC1=C(C(=O)[O-])C=NC=C1C(=O)NCC(C)N1CC[NH+](C)CC1	REAL300004317691	0	47	0.0	-73.55	350.14	4.43	-69.12
CC1=CC(C(=O)[O-])=CC=C1C(=O)NCC(C)N1CC[NH+](C)CC1	REAL300004317692	0	48	0.0	-72.15	360.50	6.34	-65.81
CC(CNC(=O)C1=CC=C(C(=O)[O-])C=C1Cl)N1CC[NH+](C)CC1	REAL300004317693	0	45	0.0	-71.52	356.96	6.17	-65.35
CC(CNC(=O)C1CC2(CC(C(=O)[O-])C2)C1)N1CC[NH+](C)CC1	REAL300004317694	0	52	0.0	-76.60	385.44	6.52	-70.08
COC1=CC(C(=O)[O-])=NC(C(=O)NCC(C)N2CC[NH+](C)CC2)=C1	REAL300004317695	0	48	0.0	-57.52	372.33	3.27	-54.25
CC(CNC(=O)C1=CC=C(C(=O)[O-])N1C)N1CC[NH+](C)CC1	REAL300004317696	0	46	0.0	-73.72	347.10	4.87	-68.85
CC(CNC(=O)C1=CC=C(CCC(=O)[O-])C=C1)N1CC[NH+](C)CC1	REAL300004317697	0	51	0.0	-73.20	388.06	7.24	-65.96
CC1=NNC(C(=O)NCC(C)N2CC[NH+](C)CC2)=C1C(=O)[O-]	REAL300004317698	0	45	0.0	-78.54	340.02	3.48	-75.06
CC(CNC(=O)C1CC2(C1)C(C(=O)[O-])C2(F)F)N1CC[NH+](C)CC1	REAL300004317699	0	49	0.0	-81.59	374.07	6.86	-74.73
CC(CNC(=O)C1=CSC(C(=O)[O-])=N1)N1CC[NH+](C)CC1	REAL300004317700	0	41	0.0	-57.31	334.15	2.81	-54.50
CC1=C(C(=O)NCC(C)N2CC[NH+](C)CC2)C=C(C(=O)[O-])S1	REAL300004317701	0	45	0.0	-61.36	354.91	5.51	-55.85
CC(CNC(=O)C1=CC2=C(SC(C(=O)[O-])=C2)S1)N1CC[NH+](C)CC1	REAL300004317702	0	45	0.0	-74.82	374.29	6.24	-68.58
COC1=CC(C(=O)[O-])=C(Cl)C(C(=O)NCC(C)N2CC[NH+](C)CC2)=C1	REAL300004317703	0	49	0.0	-77.28	382.20	5.34	-71.94
CC1=C(C(=O)[O-])C=CC(F)=C1C(=O)NCC(C)N1CC[NH+](C)CC1	REAL300004317704	0	48	0.0	-68.81	372.26	6.07	-62.74
CC(CNC(=O)C1=CC2=C(C(=O)[O-])C=CC=C2S1)N1CC[NH+](C)CC1	REAL300004317705	0	48	0.0	-85.02	379.65	6.94	-78.08
CC(CNC(=O)CCC1=CC=CN=C1C(=O)[O-])N1CC[NH+](C)CC1	REAL300004317706	0	50	0.0	-80.84	378.12	5.13	-75.71
CC(CNC(=O)C12CC(C(=O)[O-])(C1)CO2)N1CC[NH+](C)CC1	REAL300004317707	0	47	0.0	-67.97	354.83	3.32	-64.65
CC(CNC(=O)/C=C/C1=CC=C(C(=O)[O-])C=C1)N1CC[NH+](C)CC1	REAL300004317708	0	49	0.0	-77.40	379.00	6.85	-70.55
CC(CNC(=O)/C=C/C1=CC=C(C(=O)[O-])C=C1)[NH+]1CCN(C)CC1	REAL300004317708	1	49	0.0	-77.45	380.29	6.61	-70.84
CC(CNC(=O)C1(C(=O)[O-])CC2(CCC2)C1)N1CC[NH+](C)CC1	REAL300004317709	0	52	0.0	-53.71	381.24	6.71	-47.00
CC(CNC(=O)C1=C(C(=O)[O-])C=NN1C)N1CC[NH+](C)CC1	REAL300004317710	0	45	0.0	-65.53	350.45	3.09	-62.44
CC(CNC(=O)C1=CC2=C(N1)C(C(=O)[O-])=CS2)N1CC[NH+](C)CC1	REAL300004317711	0	46	0.0	-61.83	369.66	4.68	-57.15
CC(CNC(=O)C1=CC2=C(C=C(C(=O)[O-])S2)N1)N1CC[NH+](C)CC1	REAL300004317712	0	46	0.0	-73.30	369.84	4.81	-68.49
CC(CNC(=O)C1=CC2=C(N1)C(C(=O)[O-])=CO2)N1CC[NH+](C)CC1	REAL300004317713	0	46	0.0	-63.44	361.01	3.81	-59.63
CC1=C(C(=O)[O-])C=CC=C1C(=O)NCC(C)N1CC[NH+](C)CC1	REAL300004317714	0	48	0.0	-80.75	354.63	6.23	-74.52
CC(CNC(=O)C=CC1=CC=C(C(=O)[O-])N=C1)N1CC[NH+](C)CC1	REAL300004317715	0	48	0.0	-78.26	374.78	5.07	-73.19
CC(CNC(=O)C=CC1=CC=C(C(=O)[O-])N=C1)[NH+]1CCN(C)CC1	REAL300004317715	1	48	0.0	-78.71	375.79	4.80	-73.91
CC(CNC(=O)C1=CC(C(=O)[O-])=CS1)N1CC[NH+](C)CC1	REAL300004317716	0	42	0.0	-79.46	337.70	4.68	-74.78
CC(CNC(=O)[C@@H]1[C@H]2CC[C@H](O2)[C@@H]1C(=O)[O-])N1CC[NH+](C)CC1	REAL300004317717	0	50	0.0	-64.17	364.29	4.30	-59.87
CC(CNC(=O)C1=CC=CC2=C(C(=O)[O-])C=CC=C12)N1CC[NH+](C)CC1	REAL300004317718	0	51	0.0	-79.09	380.48	7.73	-71.36
CC(C)[C@]1(C(=O)NCC(C)N2CC[NH+](C)CC2)C[C@H]1C(=O)[O-]	REAL300004317719	0	51	0.0	-48.62	369.46	5.58	-43.04
CC1=CC(C(=O)[O-])=CC=C1CC(=O)NCC(C)N1CC[NH+](C)CC1	REAL300004317720	0	51	0.0	-87.32	385.85	6.80	-80.52
CC1=CC(C(=O)[O-])=CC=C1CC(=O)NCC(C)[NH+]1CCN(C)CC1	REAL300004317720	1	51	0.0	-87.58	382.98	6.55	-81.03
CC(CNC(=O)CC1=CC(C(=O)[O-])=CS1)N1CC[NH+](C)CC1	REAL300004317721	0	45	0.0	-85.06	360.70	5.48	-79.58
CC(CNC(=O)CC1=CC=C(C(=O)[O-])C(F)=C1)N1CC[NH+](C)CC1	REAL300004317722	0	48	0.0	-89.42	373.70	6.38	-83.04
CC(CNC(=O)C1=C2CCCCC2=C(C(=O)[O-])S1)N1CC[NH+](C)CC1	REAL300004317723	0	52	0.0	-65.77	393.48	7.20	-58.57
CC(CNC(=O)C12CCC(C(=O)[O-])(CC1)CC2)N1CC[NH+](C)CC1	REAL300004317724	0	55	0.0	-74.76	388.04	6.56	-68.20
CC(C[NH+]1CCC(C)CC1)NC(=O)C1=CC=C(C(=O)[O-])C=C1	REAL300004317725	0	46	0.0	-76.42	352.35	8.78	-67.64
CC(C[NH+]1CCC(C)CC1)NC(=O)C1=CC=CC(OCC(=O)[O-])=C1	REAL300004317726	0	50	0.0	-83.49	385.27	9.45	-74.04
CC(C[NH+]1CCC(C)CC1)NC(=O)C1=CC=CC(C(=O)[O-])=C1	REAL300004317727	0	46	0.0	-86.53	354.19	9.17	-77.36
CC(C[NH+]1CCC(C)CC1)NC(=O)C1=CC=C(C(=O)[O-])S1	REAL300004317728	0	43	0.0	-67.01	348.20	8.23	-58.78
CC(C[NH+]1CCC(C)CC1)NC(=O)C1=CC=CC(C(=O)[O-])=N1	REAL300004317729	0	45	0.0	-60.48	350.68	7.07	-53.41
CC(C[NH+]1CCC(C)CC1)NC(=O)C1=CC=CC=C1SC(C)C(=O)[O-]	REAL300004317730	0	53	0.0	-82.05	404.93	10.55	-71.50
CCOC1=CC(C(=O)NC(C)C[NH+]2CCC(C)CC2)=CC=C1OCC(=O)[O-]	REAL300004317731	0	57	0.0	-81.71	436.26	10.13	-71.58
CC(C[NH+]1CCC(C)CC1)NC(=O)CCC1=CC=C(C(=O)[O-])C=C1	REAL300004317732	0	52	0.0	-79.85	400.31	10.66	-69.19
CC(C[NH+]1CCC(C)CC1)NC(=O)C1=CC=NC(C(=O)[O-])=C1	REAL300004317733	0	45	0.0	-89.32	350.27	7.40	-81.92
CC(C[NH+]1CCC(C)CC1)NC(=O)C=CC1=CC=C(C(=O)[O-])C=C1	REAL300004317734	0	50	0.0	-80.03	388.77	10.39	-69.64
CC(C[NH+]1CCC(C)CC1)NC(=O)CNS(=O)(=O)C1=CC=C(C(=O)[O-])C=C1	REAL300004317735	0	54	0.0	-77.47	432.97	5.57	-71.90
CC(C[NH+]1CCC(C)CC1)NC(=O)C1=CC(C(=O)[O-])=CC([N+](=O)[O-])=C1	REAL300004317736	0	48	0.0	-60.58	382.48	9.87	-50.71
CC(C[NH+]1CCC(C)CC1)NC(=O)C1=CC(C(=O)[O-])=CC([N+](=O)[O-])=C1	REAL300004317737	0	48	0.0	-60.58	382.48	9.87	-50.71
CC1=C(C(=O)[O-])C=NN1C1=CC=C(C(=O)NC(C)C[NH+]2CCC(C)CC2)C=C1	REAL300004317738	0	56	0.0	-83.70	428.90	10.63	-73.07
CC(C[NH+]1CCC(C)CC1)NC(=O)C1=CC(C(=O)[O-])=NN1C1=CC=CC=C1	REAL300004317739	0	53	0.0	-86.33	410.91	10.21	-76.12
CC(C[NH+]1CCC(C)CC1)NC(=O)CCC1=CC=CC=C1C(=O)[O-]	REAL300004317740	0	52	0.0	-63.86	391.46	10.40	-53.46
CC1=CC(C(=O)NC(C)C[NH+]2CCC(C)CC2)=CC(C)=C1OCC(=O)[O-]	REAL300004317741	0	56	0.0	-78.84	429.35	11.04	-67.80
CC(C[NH+]1CCC(C)CC1)NC(=O)CC1=CC=CC(C(=O)[O-])=C1	REAL300004317742	0	49	0.0	-81.41	378.92	9.86	-71.55
CC(C[NH+]1CCC(C)CC1)NC(=O)C1CCCC(C(=O)[O-])C1	REAL300004317743	0	52	0.0	-85.61	373.82	9.26	-76.35
CC(C[NH+]1CCC(C)CC1)NC(=O)C1=CC=C(C(=O)[O-])N=C1	REAL300004317744	0	45	0.0	-75.41	350.12	7.41	-68.00
CC(C[NH+]1CCC(C)CC1)NC(=O)C1=CC=C(C(=O)[O-])C=N1	REAL300004317745	0	45	0.0	-64.01	351.31	7.35	-56.66
CC(C[NH+]1CCC(C)CC1)NC(=O)C1=CC=C(C(=O)[O-])C=C1F	REAL300004317746	0	46	0.0	-77.02	358.71	9.24	-67.78
CC(C[NH+]1CCC(C)CC1)NC(=O)C1=CN=C(C(=O)[O-])C=N1	REAL300004317747	0	44	0.0	-67.25	346.89	5.49	-61.76
CC(C[NH+]1CCC(C)CC1)NC(=O)[C@H]1CC[C@H](C(=O)[O-])CC1	REAL300004317748	0	52	0.0	-75.09	380.45	9.44	-65.65
CC(C[NH+]1CCC(C)CC1)NC(=O)C1CCC(C(=O)[O-])CC1	REAL300004317749	0	52	0.0	-78.10	370.84	8.84	-69.26
CC(C[NH+]1CCC(C)CC1)NC(=O)CC1=CC=C(C(=O)[O-])C=C1	REAL300004317750	0	49	0.0	-87.88	378.92	9.87	-78.01
CC(C[NH+]1CCC(C)CC1)NC(=O)CN1C=C(C(=O)[O-])N=N1	REAL300004317751	0	45	0.0	-89.52	355.72	5.74	-83.78
CC1=NC(C(=O)NC(C)C[NH+]2CCC(C)CC2)=CC=C1C(=O)[O-]	REAL300004317752	0	48	0.0	-64.30	367.57	7.85	-56.45
CC(C[NH+]1CCC(C)CC1)NC(=O)C1=CC(Br)=CC(C(=O)[O-])=C1	REAL300004317753	0	46	0.0	-78.49	375.60	9.81	-68.68
CC(C[NH+]1CCC(C)CC1)NC(=O)C1=CC=C(C(=O)[O-])C=C1	REAL300004317754	0	46	0.0	-76.42	352.35	8.78	-67.64
CC(C[NH+]1CCC(C)CC1)NC(=O)C1=CC=CC(CC(=O)[O-])=C1	REAL300004317755	0	49	0.0	-78.21	376.37	9.94	-68.27
CC(C[NH+]1CCC(C)CC1)NC(=O)C1=CC=CC=C1C1=CC=CC=C1C(=O)[O-]	REAL300004317756	0	56	0.0	-72.02	418.74	12.12	-59.90
CC(C[NH+]1CCC(C)CC1)NC(=O)C1=C(CC(=O)[O-])OC=C1	REAL300004317757	0	46	0.0	-76.47	355.01	7.72	-68.75
CC1=COC(CC(=O)[O-])=C1C(=O)NC(C)C[NH+]1CCC(C)CC1	REAL300004317758	0	49	0.0	-72.04	381.85	8.34	-63.70
CC(C[NH+]1CCC(C)CC1)NC(=O)C1=CC(C(=O)[O-])=CC=N1	REAL300004317759	0	45	0.0	-72.14	351.50	7.37	-64.77
CC(C[NH+]1CCC(C)CC1)NC(=O)CC1CCC(C(=O)[O-])CC1	REAL300004317760	0	55	0.0	-81.68	398.70	10.02	-71.66
CC(C[NH+]1CCC(C)CC1)NC(=O)C12CCC(C(=O)[O-])(CC1)C2	REAL300004317761	0	53	0.0	-85.13	388.29	9.57	-75.56
CC(C[NH+]1CCC(C)CC1)NC(=O)C12CCC(C(=O)[O-])(CC1)CC2	REAL300004317762	0	56	0.0	-78.71	397.78	10.06	-68.65
CC(C[NH+]1CCC(C)CC1)NC(=O)C1=CC=NC2=C(C(=O)[O-])C=NN21	REAL300004317763	0	48	0.0	-73.16	376.18	8.52	-64.64
CC(C[NH+]1CCC(C)CC1)NC(=O)C1=C(CC(=O)[O-])C2=CC=CC=C2N1	REAL300004317764	0	53	0.0	-79.82	404.71	9.50	-70.32
CC(C[NH+]1CCC(C)CC1)NC(=O)CC1CCCC2=CC=C(C(=O)[O-])C=C21	REAL300004317765	0	59	0.0	-72.36	431.16	11.67	-60.69
CC1=C(C(=O)NC(C)C[NH+]2CCC(C)CC2)C=C(C(=O)[O-])O1	REAL300004317766	0	46	0.0	-65.73	357.45	8.35	-57.38
CC1=C(C(=O)[O-])OC(C(=O)NC(C)C[NH+]2CCC(C)CC2)=C1	REAL300004317767	0	46	0.0	-60.61	358.25	8.04	-52.57
CC(C[NH+]1CCC(C)CC1)NC(=O)CN1C=C(C(=O)[O-])C=N1	REAL300004317768	0	46	0.0	-84.88	360.65	7.23	-77.65
CC(C[NH+]1CCC(C)CC1)NC(=O)C1=CC=C(C=CC(=O)[O-])O1	REAL300004317769	0	47	0.0	-65.16	373.46	8.65	-56.51
CC(C[NH+]1CCC(C)CC1)NC(=O)C1(C(=O)[O-])CC2(CCC2)C1	REAL300004317770	0	53	0.0	-53.43	385.32	9.86	-43.57
CC(C[NH+]1CCC(C)CC1)NC(=O)C1=CC=C(OCC(=O)[O-])C=C1	REAL300004317771	0	50	0.0	-75.82	383.36	9.07	-66.75
CC(C[NH+]1CCC(C)CC1)NC(=O)C1CC(C(=O)[O-])=NN1C1=CC=CC=C1	REAL300004317772	0	55	0.0	-87.51	422.02	9.64	-77.87
CC(C[NH+]1CCC(C)CC1)NC(=O)CCSCC(=O)[O-]	REAL300004317773	0	46	0.0	-72.15	364.08	8.38	-63.77
CC(C[NH+]1CCC(C)CC1)NC(=O)C1=CC=C(C(=O)[O-])C=N1	REAL300004317774	0	45	0.0	-64.01	351.31	7.35	-56.66
CC(C[NH+]1CCC(C)CC1)NC(=O)C1=CC(C(=O)[O-])=NN1C	REAL300004317775	0	46	0.0	-71.73	356.58	6.82	-64.91
CC(C[NH+]1CCC(C)CC1)NC(=O)[C@H]1C[C@@H](C)[C@H](C(=O)[O-])O1	REAL300004317776	0	50	0.0	-78.82	376.53	8.70	-70.12
CC(C[NH+]1CCC(C)CC1)NC(=O)C1=CC=C(CC(=O)[O-])C=C1	REAL300004317777	0	49	0.0	-73.06	374.54	9.55	-63.51
CC(C[NH+]1CCC(C)CC1)NC(=O)C1=CC=C(C=CC(=O)[O-])C=C1	REAL300004317778	0	50	0.0	-77.71	384.43	10.06	-67.65
CC(C[NH+]1CCC(C)CC1)NC(=O)C=CC1=CC(C(=O)[O-])=CO1	REAL300004317779	0	47	0.0	-75.84	373.32	8.65	-67.19
CC(C[NH+]1CCC(C)CC1)NC(=O)C1=CC=CC=C1CCC(=O)[O-]	REAL300004317780	0	52	0.0	-79.32	387.33	10.32	-69.00
CC(C[NH+]1CCC(C)CC1)NC(=O)COCC1=C(C(=O)[O-])N=CO1	REAL300004317781	0	49	0.0	-81.43	387.03	4.93	-76.50
CC(C[NH+]1CCC(C)CC1)NC(=O)C=CC1=CC=C(C(=O)[O-])O1	REAL300004317782	0	47	0.0	-69.91	374.85	9.01	-60.90
CC1=CC=C(C(=O)NC(C)C[NH+]2CCC(C)CC2)C=C1C(=O)[O-]	REAL300004317783	0	49	0.0	-85.75	370.16	9.71	-76.04
CC(C[NH+]1CCC(C)CC1)NC(=O)C1=CN=CC(C(=O)[O-])=C1	REAL300004317784	0	45	0.0	-78.28	349.35	7.38	-70.90
CC1=NC=C(C(=O)[O-])C=C1C(=O)NC(C)C[NH+]1CCC(C)CC1	REAL300004317785	0	48	0.0	-60.10	365.35	7.96	-52.14
CC(C[NH+]1CCC(C)CC1)NC(=O)CN1C=CC(C(=O)[O-])=N1	REAL300004317786	0	46	0.0	-97.18	359.98	7.24	-89.94
CC(C[NH+]1CCC(C)CC1)NC(=O)CCCN1C=CC(C(=O)[O-])=N1	REAL300004317787	0	52	0.0	-95.77	403.93	8.72	-87.05
CC(C[NH+]1CCC(C)CC1)NC(=O)[C@H]1CC[C@@H](CCC(=O)[O-])O1	REAL300004317788	0	53	0.0	-83.08	397.59	9.02	-74.06
CC(C[NH+]1CCC(C)CC1)NC(=O)CC[C@@H]1C[C@H](C(=O)[O-])CO1	REAL300004317789	0	53	0.0	-74.03	397.04	7.96	-66.07
CC1=C(C(=O)NC(C)C[NH+]2CCC(C)CC2)OC(C(=O)[O-])=C1	REAL300004317790	0	46	0.0	-60.66	358.14	8.14	-52.52
CC(C[NH+]1CCC(C)CC1)NC(=O)[C@@H]1C2C=CC(CC2)[C@@H]1C(=O)[O-]	REAL300004317791	0	54	0.0	-58.33	377.87	10.39	-47.94
CC(C[NH+]1CCC(C)CC1)NC(=O)[C@H]1CCCC[C@H]1C(=O)[O-]	REAL300004317792	0	52	0.0	-77.79	367.66	9.93	-67.86
CC(C[NH+]1CCC(C)CC1)NC(=O)CN1CCCC(C(=O)[O-])C1	REAL300004317793	1	54	0.0	-72.95	391.74	6.85	-66.10
CC(C[NH+]1CCC(C)CC1)NC(=O)C1(C(=O)[O-])CC1C1=CC=CC=C1	REAL300004317794	0	53	0.0	-42.25	394.17	11.03	-31.22
CC(C[NH+]1CCC(C)CC1)NC(=O)C1=C(CC(=O)[O-])C2=CC=CC=C2N1	REAL300004317795	0	53	0.0	-79.82	404.71	9.50	-70.32
CC(C[NH+]1CCC(C)CC1)NC(=O)CN1C=C(C(=O)[O-])C2=CC=CC=C21	REAL300004317796	0	53	0.0	-98.75	411.92	11.21	-87.54
CC(C[NH+]1CCC(C)CC1)NC(=O)C1CC2(CC2C(=O)[O-])C1	REAL300004317797	0	50	0.0	-80.66	376.59	9.52	-71.14
CC(C)[C@@]1(C(=O)[O-])C[C@@H]1C(=O)NC(C)C[NH+]1CCC(C)CC1	REAL300004317798	0	52	0.0	-77.67	384.45	10.21	-67.46
CC1=CC=C(C(=O)[O-])C=C1C(=O)NC(C)C[NH+]1CCC(C)CC1	REAL300004317799	0	49	0.0	-62.91	368.17	9.46	-53.45
CC(C[NH+]1CCC(C)CC1)NC(=O)C1=C(C(=O)[O-])SC=C1	REAL300004317800	0	43	0.0	-80.09	339.69	8.73	-71.36
CC1=C(C(=O)[O-])C=NC=C1C(=O)NC(C)C[NH+]1CCC(C)CC1	REAL300004317801	0	48	0.0	-76.73	359.55	7.84	-68.89
CC1=CC(C(=O)[O-])=CC=C1C(=O)NC(C)C[NH+]1CCC(C)CC1	REAL300004317802	0	49	0.0	-76.44	368.31	9.46	-66.98
CC(C[NH+]1CCC(C)CC1)NC(=O)C1=CC=C(C(=O)[O-])C=C1Cl	REAL300004317803	0	46	0.0	-75.31	366.67	9.67	-65.64
CC(C[NH+]1CCC(C)CC1)NC(=O)C1CC2(CC(C(=O)[O-])C2)C1	REAL300004317804	0	53	0.0	-78.06	395.15	10.03	-68.03
COC1=CC(C(=O)[O-])=NC(C(=O)NC(C)C[NH+]2CCC(C)CC2)=C1	REAL300004317805	0	49	0.0	-58.84	380.41	6.40	-52.44
CC(C[NH+]1CCC(C)CC1)NC(=O)C1=CC=C(C(=O)[O-])N1C	REAL300004317806	0	47	0.0	-76.19	356.48	8.28	-67.91
CC(C[NH+]1CCC(C)CC1)NC(=O)C1=CC=C(CCC(=O)[O-])C=C1	REAL300004317807	0	52	0.0	-75.22	395.94	10.36	-64.86
CC1=NNC(C(=O)NC(C)C[NH+]2CCC(C)CC2)=C1C(=O)[O-]	REAL300004317808	0	46	0.0	-76.32	348.09	6.60	-69.72
CC(C[NH+]1CCC(C)CC1)NC(=O)C1CC2(C1)C(C(=O)[O-])C2(F)F	REAL300004317809	0	50	0.0	-76.36	387.98	9.59	-66.77
CC(C[NH+]1CCC(C)CC1)NC(=O)C1=CSC(C(=O)[O-])=N1	REAL300004317810	0	42	0.0	-55.58	343.57	6.21	-49.37
CC1=C(C(=O)NC(C)C[NH+]2CCC(C)CC2)C=C(C(=O)[O-])S1	REAL300004317811	0	46	0.0	-63.97	361.82	8.65	-55.32
CC(C[NH+]1CCC(C)CC1)NC(=O)C1=CC2=C(SC(C(=O)[O-])=C2)S1	REAL300004317812	0	46	0.0	-76.94	384.13	9.78	-67.16
COC1=CC(C(=O)[O-])=C(Cl)C(C(=O)NC(C)C[NH+]2CCC(C)CC2)=C1	REAL300004317813	0	50	0.0	-79.09	391.62	8.75	-70.34
CC1=C(C(=O)[O-])C=CC(F)=C1C(=O)NC(C)C[NH+]1CCC(C)CC1	REAL300004317814	0	49	0.0	-65.77	376.26	9.10	-56.67
CC(C[NH+]1CCC(C)CC1)NC(=O)C1=CC2=C(C(=O)[O-])C=CC=C2S1	REAL300004317815	0	49	0.0	-82.66	387.73	10.07	-72.59
CC(C[NH+]1CCC(C)CC1)NC(=O)CCC1=CC=CN=C1C(=O)[O-]	REAL300004317816	0	51	0.0	-76.74	387.77	8.63	-68.11
CC(C[NH+]1CCC(C)CC1)NC(=O)C12CC(C(=O)[O-])(C1)CO2	REAL300004317817	0	48	0.0	-68.09	364.22	6.63	-61.46
CC(C[NH+]1CCC(C)CC1)NC(=O)/C=C/C1=CC=C(C(=O)[O-])C=C1	REAL300004317818	0	50	0.0	-80.31	388.42	10.27	-70.04
CC(C[NH+]1CCC(C)CC1)NC(=O)C1(C(=O)[O-])CC2(CCC2)C1	REAL300004317819	0	53	0.0	-53.43	385.32	9.86	-43.57
CC(C[NH+]1CCC(C)CC1)NC(=O)C1=C(C(=O)[O-])C=NN1C	REAL300004317820	0	46	0.0	-72.89	360.23	6.62	-66.27
CC(C[NH+]1CCC(C)CC1)NC(=O)C1=CC2=C(N1)C(C(=O)[O-])=CS2	REAL300004317821	0	47	0.0	-65.42	377.73	7.81	-57.61
CC(C[NH+]1CCC(C)CC1)NC(=O)C1=CC2=C(C=C(C(=O)[O-])S2)N1	REAL300004317822	0	47	0.0	-77.58	377.92	7.95	-69.63
CC(C[NH+]1CCC(C)CC1)NC(=O)C1=CC2=C(N1)C(C(=O)[O-])=CO2	REAL300004317823	0	47	0.0	-67.45	369.08	6.95	-60.50
CC1=C(C(=O)[O-])C=CC=C1C(=O)NC(C)C[NH+]1CCC(C)CC1	REAL300004317824	0	49	0.0	-84.24	364.05	9.65	-74.59
CC(C[NH+]1CCC(C)CC1)NC(=O)C=CC1=CC=C(C(=O)[O-])N=C1	REAL300004317825	0	49	0.0	-81.36	384.20	8.49	-72.87
CC(C[NH+]1CCC(C)CC1)NC(=O)C1=CC(C(=O)[O-])=CS1	REAL300004317826	0	43	0.0	-79.74	345.78	7.82	-71.92
CC(C[NH+]1CCC(C)CC1)NC(=O)[C@@H]1[C@H]2CC[C@H](O2)[C@@H]1C(=O)[O-]	REAL300004317827	0	51	0.0	-70.68	373.91	7.67	-63.01
CC(C[NH+]1CCC(C)CC1)NC(=O)C1=CC=CC2=C(C(=O)[O-])C=CC=C12	REAL300004317828	0	52	0.0	-83.49	388.16	10.84	-72.65
CC(C)[C@]1(C(=O)NC(C)C[NH+]2CCC(C)CC2)C[C@H]1C(=O)[O-]	REAL300004317829	0	52	0.0	-64.30	382.03	9.07	-55.23
CC1=CC(C(=O)[O-])=CC=C1CC(=O)NC(C)C[NH+]1CCC(C)CC1	REAL300004317830	0	52	0.0	-90.36	395.29	10.22	-80.14
CC(C[NH+]1CCC(C)CC1)NC(=O)CC1=CC(C(=O)[O-])=CS1	REAL300004317831	0	46	0.0	-81.91	370.47	9.00	-72.91
CC(C[NH+]1CCC(C)CC1)NC(=O)CC1=CC=C(C(=O)[O-])C(F)=C1	REAL300004317832	0	49	0.0	-91.48	383.45	9.88	-81.60
CC(C[NH+]1CCC(C)CC1)NC(=O)C1=C2CCCCC2=C(C(=O)[O-])S1	REAL300004317833	0	53	0.0	-68.63	401.56	10.34	-58.29
CC(C[NH+]1CCC(C)CC1)NC(=O)C12CCC(C(=O)[O-])(CC1)CC2	REAL300004317834	0	56	0.0	-78.71	397.78	10.06	-68.65
CCCC[N@H+](C)CCNC(=O)C1=CC=CC(OCC(=O)[O-])=C1	REAL300004317835	0	46	0.0	-83.25	364.81	7.93	-75.32
CCCC[N@@H+](C)CCNC(=O)C1=CC=CC(OCC(=O)[O-])=C1	REAL300004317835	1	46	0.0	-83.26	364.81	7.93	-75.33
CCCC[N@H+](C)CCNC(=O)C1=CC=CC=C1SCC1=C(C(=O)[O-])C=CO1	REAL300004317836	0	53	0.0	-85.48	430.02	10.67	-74.81
CCCC[N@@H+](C)CCNC(=O)C1=CC=CC=C1SCC1=C(C(=O)[O-])C=CO1	REAL300004317836	1	53	0.0	-85.38	430.02	10.67	-74.71
CCCC[N@H+](C)CCNC(=O)C1=CC=CC=C1SC(C)C(=O)[O-]	REAL300004317837	0	49	0.0	-81.73	386.48	9.40	-72.33
CCCC[N@@H+](C)CCNC(=O)C1=CC=CC=C1SC(C)C(=O)[O-]	REAL300004317837	1	49	0.0	-80.86	388.56	9.49	-71.37
CCCC[N@H+](C)CCNC(=O)C1=CC=C(OCC(=O)[O-])C(OCC)=C1	REAL300004317838	0	53	0.0	-82.53	415.80	8.60	-73.93
CCCC[N@@H+](C)CCNC(=O)C1=CC=C(OCC(=O)[O-])C(OCC)=C1	REAL300004317838	1	53	0.0	-82.52	415.80	8.61	-73.91
CCCC[N@H+](C)CCNC(=O)CCC1=CC=C(C(=O)[O-])C=C1	REAL300004317839	0	48	0.0	-80.56	379.80	9.15	-71.41
CCCC[N@@H+](C)CCNC(=O)CCC1=CC=C(C(=O)[O-])C=C1	REAL300004317839	1	48	0.0	-80.58	379.80	9.14	-71.44
CCCC[N@H+](C)CCNC(=O)C=CC1=CC=C(C(=O)[O-])C=C1	REAL300004317840	0	46	0.0	-80.64	368.25	8.86	-71.78
CCCC[N@@H+](C)CCNC(=O)C=CC1=CC=C(C(=O)[O-])C=C1	REAL300004317840	1	46	0.0	-80.67	368.25	8.85	-71.82
CCCC[N@H+](C)CCNC(=O)CNS(=O)(=O)C1=CC=C(C(=O)[O-])C=C1	REAL300004317841	0	50	0.0	-79.14	412.46	4.04	-75.10
CCCC[N@@H+](C)CCNC(=O)CNS(=O)(=O)C1=CC=C(C(=O)[O-])C=C1	REAL300004317841	1	50	0.0	-79.22	412.45	4.03	-75.19
CCCC[N@H+](C)CCNC(=O)C1=CC(C(=O)[O-])=CC([N+](=O)[O-])=C1	REAL300004317842	0	44	0.0	-63.74	361.90	8.32	-55.42
CCCC[N@@H+](C)CCNC(=O)C1=CC(C(=O)[O-])=CC([N+](=O)[O-])=C1	REAL300004317842	1	44	0.0	-63.74	361.89	8.33	-55.41
CCCC[N@H+](C)CCNC(=O)C1=CC(C(=O)[O-])=CC([N+](=O)[O-])=C1	REAL300004317843	0	44	0.0	-63.74	361.90	8.32	-55.42
CCCC[N@@H+](C)CCNC(=O)C1=CC(C(=O)[O-])=CC([N+](=O)[O-])=C1	REAL300004317843	1	44	0.0	-63.74	361.89	8.33	-55.41
CCCC[N@H+](C)CCNC(=O)C1=CC=C(N2N=CC(C(=O)[O-])=C2C)C=C1	REAL300004317844	0	52	0.0	-83.32	408.73	9.21	-74.11
CCCC[N@@H+](C)CCNC(=O)C1=CC=C(N2N=CC(C(=O)[O-])=C2C)C=C1	REAL300004317844	1	52	0.0	-83.32	408.72	9.21	-74.11
CCCC[N@H+](C)CCNC(=O)C1=CC(C(=O)[O-])=NN1C1=CC=CC=C1	REAL300004317845	0	49	0.0	-78.03	391.85	8.67	-69.36
CCCC[N@@H+](C)CCNC(=O)C1=CC(C(=O)[O-])=NN1C1=CC=CC=C1	REAL300004317845	1	49	0.0	-77.96	391.85	8.67	-69.29
CCCC[N@H+](C)CCNC(=O)CCC1=CC=CC=C1C(=O)[O-]	REAL300004317846	0	48	0.0	-70.31	371.25	8.88	-61.43
CCCC[N@@H+](C)CCNC(=O)CCC1=CC=CC=C1C(=O)[O-]	REAL300004317846	1	48	0.0	-70.15	371.25	8.87	-61.28
CCCC[N@H+](C)CCNC(=O)C1=CC(C)=C(OCC(=O)[O-])C(C)=C1	REAL300004317847	0	52	0.0	-79.48	408.83	9.48	-70.00
CCCC[N@@H+](C)CCNC(=O)C1=CC(C)=C(OCC(=O)[O-])C(C)=C1	REAL300004317847	1	52	0.0	-79.43	408.83	9.48	-69.95
CCCC[N@H+](C)CCNC(=O)C1=CC(Br)=CC(C(=O)[O-])=C1	REAL300004317848	0	42	0.0	-79.12	355.02	8.25	-70.87
CCCC[N@@H+](C)CCNC(=O)C1=CC(Br)=CC(C(=O)[O-])=C1	REAL300004317848	1	42	0.0	-79.06	355.02	8.25	-70.81
CCCC[N@H+](C)CCNC(=O)C1=CC=CC=C1C1=CC=CC=C1C(=O)[O-]	REAL300004317849	0	52	0.0	-69.98	399.78	11.04	-58.94
CCCC[N@@H+](C)CCNC(=O)C1=CC=CC=C1C1=CC=CC=C1C(=O)[O-]	REAL300004317849	1	52	0.0	-69.74	399.78	11.04	-58.70
CCCC[N@H+](C)CCNC(=O)C12CCC(C(=O)[O-])(CC1)CC2	REAL300004317850	0	52	0.0	-79.01	377.29	8.56	-70.45
CCCC[N@@H+](C)CCNC(=O)C12CCC(C(=O)[O-])(CC1)CC2	REAL300004317850	1	52	0.0	-79.01	377.29	8.55	-70.46
CCCC[N@H+](C)CCNC(=O)C1=CC=NC2=C(C(=O)[O-])C=NN21	REAL300004317851	0	44	0.0	-77.21	355.60	6.96	-70.25
CCCC[N@@H+](C)CCNC(=O)C1=CC=NC2=C(C(=O)[O-])C=NN21	REAL300004317851	1	44	0.0	-77.20	355.59	6.97	-70.23
CCCC[N@H+](C)CCNC(=O)C1=C(CC(=O)[O-])C2=CC=CC=C2N1	REAL300004317852	0	49	0.0	-81.60	385.88	8.36	-73.24
CCCC[N@@H+](C)CCNC(=O)C1=C(CC(=O)[O-])C2=CC=CC=C2N1	REAL300004317852	1	49	0.0	-81.66	385.88	8.36	-73.30
CCCC[N@H+](C)CCNC(=O)CC1CCCC2=CC=C(C(=O)[O-])C=C21	REAL300004317853	0	55	0.0	-74.42	412.64	10.55	-63.87
CCCC[N@@H+](C)CCNC(=O)CC1CCCC2=CC=C(C(=O)[O-])C=C21	REAL300004317853	1	55	0.0	-74.28	412.64	10.55	-63.73
CCCC[N@H+](C)CCNC(=O)C1=CC=C(OCC(=O)[O-])C=C1	REAL300004317854	0	46	0.0	-76.88	364.73	7.95	-68.93
CCCC[N@@H+](C)CCNC(=O)C1=CC=C(OCC(=O)[O-])C=C1	REAL300004317854	1	46	0.0	-76.86	364.74	7.94	-68.92
CCCC[N@H+](C)CCNC(=O)C1CC(C(=O)[O-])=NN1C1=CC=CC=C1	REAL300004317855	0	51	0.0	-84.60	402.02	8.23	-76.37
CCCC[N@@H+](C)CCNC(=O)C1CC(C(=O)[O-])=NN1C1=CC=CC=C1	REAL300004317855	1	51	0.0	-84.35	402.06	8.23	-76.12
CCCC[N@H+](C)CCNC(=O)C1=CC=C(C=CC(=O)[O-])C=C1	REAL300004317856	0	46	0.0	-78.69	365.81	8.95	-69.74
CCCC[N@@H+](C)CCNC(=O)C1=CC=C(C=CC(=O)[O-])C=C1	REAL300004317856	1	46	0.0	-81.42	365.81	8.93	-72.49
CCCC[N@H+](C)CCNC(=O)C1=CC=CC=C1CCC(=O)[O-]	REAL300004317857	0	48	0.0	-79.26	368.72	9.18	-70.08
CCCC[N@@H+](C)CCNC(=O)C1=CC=CC=C1CCC(=O)[O-]	REAL300004317857	1	48	0.0	-79.30	368.71	9.17	-70.13
CCCC[N@H+](C)CCNC(=O)COCC1=C(C(=O)[O-])N=CO1	REAL300004317858	0	45	0.0	-84.18	366.50	3.41	-80.77
CCCC[N@@H+](C)CCNC(=O)COCC1=C(C(=O)[O-])N=CO1	REAL300004317858	1	45	0.0	-84.09	366.49	3.40	-80.69
CCCC[N@H+](C)CCNC(=O)CCCN1C=CC(C(=O)[O-])=N1	REAL300004317859	0	48	0.0	-93.83	383.41	7.19	-86.64
CCCC[N@@H+](C)CCNC(=O)CCCN1C=CC(C(=O)[O-])=N1	REAL300004317859	1	48	0.0	-93.98	383.42	7.19	-86.79
CCCC[N@H+](C)CCNC(=O)[C@H]1CC[C@@H](CCC(=O)[O-])O1	REAL300004317860	0	49	0.0	-82.95	377.55	7.61	-75.34
CCCC[N@@H+](C)CCNC(=O)[C@H]1CC[C@@H](CCC(=O)[O-])O1	REAL300004317860	1	49	0.0	-82.94	377.54	7.62	-75.32
CCCC[N@H+](C)CCNC(=O)CC[C@@H]1C[C@H](C(=O)[O-])CO1	REAL300004317861	0	49	0.0	-75.53	376.53	6.46	-69.07
CCCC[N@@H+](C)CCNC(=O)CC[C@@H]1C[C@H](C(=O)[O-])CO1	REAL300004317861	1	49	0.0	-75.60	376.53	6.46	-69.14
CCCC[N@H+](C)CCNC(=O)[C@@H]1C2C=CC(CC2)[C@@H]1C(=O)[O-]	REAL300004317862	0	50	0.0	-58.69	365.37	8.72	-49.97
CCCC[N@@H+](C)CCNC(=O)[C@@H]1C2C=CC(CC2)[C@@H]1C(=O)[O-]	REAL300004317862	1	50	0.0	-59.01	365.37	8.73	-50.28
CCCC[N@H+](C)CCNC(=O)C1(C(=O)[O-])CC1C1=CC=CC=C1	REAL300004317863	0	49	0.0	-50.26	373.14	9.55	-40.71
CCCC[N@@H+](C)CCNC(=O)C1(C(=O)[O-])CC1C1=CC=CC=C1	REAL300004317863	1	49	0.0	-50.23	373.64	9.47	-40.76
CCCC[N@H+](C)CCNC(=O)C1=C(CC(=O)[O-])C2=CC=CC=C2N1	REAL300004317864	0	49	0.0	-81.60	385.88	8.36	-73.24
CCCC[N@@H+](C)CCNC(=O)C1=C(CC(=O)[O-])C2=CC=CC=C2N1	REAL300004317864	1	49	0.0	-81.66	385.88	8.36	-73.30
CCCC[N@H+](C)CCNC(=O)CN1C=C(C(=O)[O-])C2=CC=CC=C21	REAL300004317865	0	49	0.0	-95.15	391.74	9.77	-85.38
CCCC[N@@H+](C)CCNC(=O)CN1C=C(C(=O)[O-])C2=CC=CC=C21	REAL300004317865	1	49	0.0	-95.32	391.74	9.78	-85.54
CCCC[N@H+](C)CCNC(=O)C1=CC=C(C(=O)[O-])C=C1Cl	REAL300004317866	0	42	0.0	-76.18	346.21	8.16	-68.02
CCCC[N@@H+](C)CCNC(=O)C1=CC=C(C(=O)[O-])C=C1Cl	REAL300004317866	1	42	0.0	-76.18	346.21	8.16	-68.02
CCCC[N@H+](C)CCNC(=O)C1=CC(OC)=CC(C(=O)[O-])=N1	REAL300004317867	0	45	0.0	-60.36	361.58	5.24	-55.12
CCCC[N@@H+](C)CCNC(=O)C1=CC(OC)=CC(C(=O)[O-])=N1	REAL300004317867	1	45	0.0	-60.37	361.58	5.25	-55.12
CCCC[N@H+](C)CCNC(=O)C1=CC=C(CCC(=O)[O-])C=C1	REAL300004317868	0	48	0.0	-76.16	377.31	9.23	-66.93
CCCC[N@@H+](C)CCNC(=O)C1=CC=C(CCC(=O)[O-])C=C1	REAL300004317868	1	48	0.0	-76.11	377.31	9.23	-66.88
CCCC[N@H+](C)CCNC(=O)C1CC2(C1)C(C(=O)[O-])C2(F)F	REAL300004317869	0	46	0.0	-74.95	367.80	8.15	-66.80
CCCC[N@@H+](C)CCNC(=O)C1CC2(C1)C(C(=O)[O-])C2(F)F	REAL300004317869	1	46	0.0	-75.02	367.81	8.16	-66.86
CCCC[N@H+](C)CCNC(=O)C1=CC2=C(SC(C(=O)[O-])=C2)S1	REAL300004317870	0	42	0.0	-77.97	363.54	8.23	-69.74
CCCC[N@@H+](C)CCNC(=O)C1=CC2=C(SC(C(=O)[O-])=C2)S1	REAL300004317870	1	42	0.0	-77.97	363.54	8.23	-69.74
CCCC[N@H+](C)CCNC(=O)C1=CC(OC)=CC(C(=O)[O-])=C1Cl	REAL300004317871	0	46	0.0	-79.37	371.44	7.34	-72.03
CCCC[N@@H+](C)CCNC(=O)C1=CC(OC)=CC(C(=O)[O-])=C1Cl	REAL300004317871	1	46	0.0	-79.40	371.44	7.34	-72.06
CCCC[N@H+](C)CCNC(=O)C1=C(F)C=CC(C(=O)[O-])=C1C	REAL300004317872	0	45	0.0	-68.51	361.52	8.06	-60.45
CCCC[N@@H+](C)CCNC(=O)C1=C(F)C=CC(C(=O)[O-])=C1C	REAL300004317872	1	45	0.0	-68.44	361.51	8.07	-60.37
CCCC[N@H+](C)CCNC(=O)C1=CC2=C(C(=O)[O-])C=CC=C2S1	REAL300004317873	0	45	0.0	-83.73	368.90	8.93	-74.80
CCCC[N@@H+](C)CCNC(=O)C1=CC2=C(C(=O)[O-])C=CC=C2S1	REAL300004317873	1	45	0.0	-83.71	368.90	8.93	-74.78
CCCC[N@H+](C)CCNC(=O)CCC1=CC=CN=C1C(=O)[O-]	REAL300004317874	0	47	0.0	-75.06	367.29	7.10	-67.96
CCCC[N@@H+](C)CCNC(=O)CCC1=CC=CN=C1C(=O)[O-]	REAL300004317874	1	47	0.0	-75.28	367.30	7.12	-68.16
CCCC[N@H+](C)CCNC(=O)/C=C/C1=CC=C(C(=O)[O-])C=C1	REAL300004317875	0	46	0.0	-80.66	368.25	8.85	-71.81
CCCC[N@@H+](C)CCNC(=O)/C=C/C1=CC=C(C(=O)[O-])C=C1	REAL300004317875	1	46	0.0	-80.66	368.25	8.85	-71.81
CCCC[N@H+](C)CCNC(=O)C1=CC2=C(N1)C(C(=O)[O-])=CS2	REAL300004317876	0	43	0.0	-66.96	358.90	6.67	-60.29
CCCC[N@@H+](C)CCNC(=O)C1=CC2=C(N1)C(C(=O)[O-])=CS2	REAL300004317876	1	43	0.0	-66.97	358.90	6.68	-60.29
CCCC[N@H+](C)CCNC(=O)C1=CC2=C(C=C(C(=O)[O-])S2)N1	REAL300004317877	0	43	0.0	-79.00	359.09	6.80	-72.20
CCCC[N@@H+](C)CCNC(=O)C1=CC2=C(C=C(C(=O)[O-])S2)N1	REAL300004317877	1	43	0.0	-79.00	359.08	6.80	-72.20
CCCC[N@H+](C)CCNC(=O)C1=CC2=C(N1)C(C(=O)[O-])=CO2	REAL300004317878	0	43	0.0	-68.98	350.25	5.80	-63.18
CCCC[N@@H+](C)CCNC(=O)C1=CC2=C(N1)C(C(=O)[O-])=CO2	REAL300004317878	1	43	0.0	-68.95	350.26	5.81	-63.14
CCCC[N@H+](C)CCNC(=O)C=CC1=CC=C(C(=O)[O-])N=C1	REAL300004317879	0	45	0.0	-82.08	364.03	7.08	-75.00
CCCC[N@@H+](C)CCNC(=O)C=CC1=CC=C(C(=O)[O-])N=C1	REAL300004317879	1	45	0.0	-82.09	364.02	7.08	-75.01
CCCC[N@H+](C)CCNC(=O)C1=CC=CC2=C(C(=O)[O-])C=CC=C12	REAL300004317880	0	48	0.0	-84.40	369.73	9.71	-74.69
CCCC[N@@H+](C)CCNC(=O)C1=CC=CC2=C(C(=O)[O-])C=CC=C12	REAL300004317880	1	48	0.0	-84.32	369.73	9.72	-74.60
CCCC[N@H+](C)CCNC(=O)CC1=CC=C(C(=O)[O-])C=C1C	REAL300004317881	0	48	0.0	-88.34	375.11	8.81	-79.53
CCCC[N@@H+](C)CCNC(=O)CC1=CC=C(C(=O)[O-])C=C1C	REAL300004317881	1	48	0.0	-88.35	375.11	8.80	-79.55
CCCC[N@H+](C)CCNC(=O)CC1=CC=C(C(=O)[O-])C(F)=C1	REAL300004317882	0	45	0.0	-89.88	362.94	8.36	-81.52
CCCC[N@@H+](C)CCNC(=O)CC1=CC=C(C(=O)[O-])C(F)=C1	REAL300004317882	1	45	0.0	-89.85	362.94	8.37	-81.48
CCCC[N@H+](C)CCNC(=O)C1=C2CCCCC2=C(C(=O)[O-])S1	REAL300004317883	0	49	0.0	-69.96	382.74	9.19	-60.77
CCCC[N@@H+](C)CCNC(=O)C1=C2CCCCC2=C(C(=O)[O-])S1	REAL300004317883	1	49	0.0	-69.97	382.73	9.20	-60.77
CCCC[N@H+](C)CCNC(=O)C12CCC(C(=O)[O-])(CC1)CC2	REAL300004317884	0	52	0.0	-79.01	377.29	8.56	-70.45
CCCC[N@@H+](C)CCNC(=O)C12CCC(C(=O)[O-])(CC1)CC2	REAL300004317884	1	52	0.0	-79.01	377.29	8.55	-70.46
COC1=NC(C)=CC(C)=C1CNC(=O)C[N@@H+]1CCCC(C(=O)[O-])C1	REAL300004318000	0	49	0.0	-47.55	375.14	5.31	-42.24
COC1=NC(C)=CC(C)=C1CNC(=O)C[N@H+]1CCCC(C(=O)[O-])C1	REAL300004318000	1	49	0.0	-46.94	373.21	4.86	-42.08
CC1=CC=C(CCNC(=O)C[N@@H+]2CCCC(C(=O)[O-])C2)C=N1	REAL300004318084	0	45	0.0	-52.37	348.44	7.00	-45.37
CC1=CC=C(CCNC(=O)C[N@H+]2CCCC(C(=O)[O-])C2)C=N1	REAL300004318084	1	45	0.0	-49.53	346.53	6.55	-42.98
O=C([O-])C1=CC=C(C(=O)NCC2=CC=CC=C2C[NH+]2CCCCCC2)C=C1	REAL300004318138	0	53	0.0	-65.52	396.02	12.09	-53.43
O=C([O-])COC1=CC=CC(C(=O)NCC2=CC=CC=C2C[NH+]2CCCCCC2)=C1	REAL300004318139	0	57	0.0	-73.03	427.11	12.36	-60.67
O=C([O-])C1=CC=CC(C(=O)NCC2=CC=CC=C2C[NH+]2CCCCCC2)=C1	REAL300004318140	0	53	0.0	-75.96	395.95	12.00	-63.96
O=C([O-])C1=CC=C(C(=O)NCC2=CC=CC=C2C[NH+]2CCCCCC2)S1	REAL300004318141	0	50	0.0	-57.67	390.53	11.20	-46.47
O=C([O-])C1=CC=CC(C(=O)NCC2=CC=CC=C2C[NH+]2CCCCCC2)=N1	REAL300004318142	0	52	0.0	-49.88	393.93	10.24	-39.64
O=C([O-])C1=CC=C(CCC(=O)NCC2=CC=CC=C2C[NH+]2CCCCCC2)C=C1	REAL300004318143	0	59	0.0	-74.81	442.10	13.57	-61.24
O=C([O-])C1=CC(C(=O)NCC2=CC=CC=C2C[NH+]2CCCCCC2)=CC=N1	REAL300004318144	0	52	0.0	-76.98	392.12	10.32	-66.66
O=C([O-])C1=CC=C(C=CC(=O)NCC2=CC=CC=C2C[NH+]2CCCCCC2)C=C1	REAL300004318145	0	57	0.0	-73.06	430.55	13.27	-59.79
O=C([O-])C1=CC=C(C(=O)NCC2=CC=CC=C2C[NH+]2CCCCCC2)O1	REAL300004318146	0	50	0.0	-51.66	382.36	10.50	-41.16
O=C([O-])C1=CC=CC=C1CCC(=O)NCC1=CC=CC=C1C[NH+]1CCCCCC1	REAL300004318147	0	59	0.0	-49.27	433.23	13.29	-35.98
O=C([O-])C1=CC(CC(=O)NCC2=CC=CC=C2C[NH+]2CCCCCC2)=CC=C1	REAL300004318148	0	56	0.0	-70.79	420.92	12.69	-58.10
O=C([O-])C1(C(=O)NCC2=CC=CC=C2C[NH+]2CCCCCC2)CC1	REAL300004318149	0	50	0.0	-46.84	368.51	10.68	-36.16
O=C([O-])C1(C(=O)NCC2=CC=CC=C2C[NH+]2CCCCCC2)CC1	REAL300004318150	0	50	0.0	-46.84	368.51	10.68	-36.16
O=C([O-])C1CCCC(C(=O)NCC2=CC=CC=C2C[NH+]2CCCCCC2)C1	REAL300004318151	0	59	0.0	-84.72	415.85	11.16	-73.56
O=C([O-])C1=CC=C(C(=O)NCC2=CC=CC=C2C[NH+]2CCCCCC2)C=N1	REAL300004318152	0	52	0.0	-65.99	391.69	10.18	-55.81
O=C([O-])C1=CC=C(C(=O)NCC2=CC=CC=C2C[NH+]2CCCCCC2)N=C1	REAL300004318153	0	52	0.0	-55.16	393.66	10.29	-44.87
CC(C)(CC(=O)[O-])CC(=O)NCC1=CC=CC=C1C[NH+]1CCCCCC1	REAL300004318154	0	58	0.0	-67.35	405.10	11.44	-55.91
O=C([O-])C1=CC=C(C(=O)NCC2=CC=CC=C2C[NH+]2CCCCCC2)C(F)=C1	REAL300004318155	0	53	0.0	-66.88	400.33	12.04	-54.84
O=C([O-])C1=CN=C(C(=O)NCC2=CC=CC=C2C[NH+]2CCCCCC2)C=N1	REAL300004318156	0	51	0.0	-57.70	388.91	8.51	-49.19
O=C([O-])[C@H]1CC[C@H](C(=O)NCC2=CC=CC=C2C[NH+]2CCCCCC2)CC1	REAL300004318157	0	59	0.0	-67.88	422.23	11.58	-56.30
O=C([O-])C1CCC(C(=O)NCC2=CC=CC=C2C[NH+]2CCCCCC2)CC1	REAL300004318158	0	59	0.0	-66.91	420.19	12.26	-54.65
O=C([O-])C1=CC=C(CC(=O)NCC2=CC=CC=C2C[NH+]2CCCCCC2)C=C1	REAL300004318159	0	56	0.0	-82.22	420.70	12.76	-69.46
O=C([O-])C1=CN(CC(=O)NCC2=CC=CC=C2C[NH+]2CCCCCC2)N=N1	REAL300004318160	0	52	0.0	-81.99	398.06	8.67	-73.32
CC1=NC(C(=O)NCC2=CC=CC=C2C[NH+]2CCCCCC2)=CC=C1C(=O)[O-]	REAL300004318161	0	55	0.0	-56.06	409.47	10.78	-45.28
O=C([O-])C1=CC=C(C(=O)NCC2=CC=CC=C2C[NH+]2CCCCCC2)C=C1	REAL300004318162	0	53	0.0	-65.52	396.02	12.09	-53.43
O=C([O-])[C@@H]1CC[C@H](C(=O)NCC2=CC=CC=C2C[NH+]2CCCCCC2)C1	REAL300004318163	0	56	0.0	-74.16	404.45	11.65	-62.51
O=C([O-])CC1=CC=CC(C(=O)NCC2=CC=CC=C2C[NH+]2CCCCCC2)=C1	REAL300004318164	0	56	0.0	-67.04	418.13	12.77	-54.27
O=C([O-])CC1=C(C(=O)NCC2=CC=CC=C2C[NH+]2CCCCCC2)C=CO1	REAL300004318165	0	53	0.0	-60.82	398.48	11.00	-49.82
CC1=COC(CC(=O)[O-])=C1C(=O)NCC1=CC=CC=C1C[NH+]1CCCCCC1	REAL300004318166	0	56	0.0	-79.26	425.58	10.61	-68.65
O=C([O-])C1=CC=NC(C(=O)NCC2=CC=CC=C2C[NH+]2CCCCCC2)=C1	REAL300004318167	0	52	0.0	-62.11	393.83	10.32	-51.79
O=C([O-])C12CC(C(=O)NCC3=CC=CC=C3C[NH+]3CCCCCC3)(C1)C2	REAL300004318168	0	54	0.0	-65.96	400.88	10.95	-55.01
O=C([O-])C1(C(=O)NCC2=CC=CC=C2C[NH+]2CCCCCC2)CCC1	REAL300004318169	0	53	0.0	-51.37	381.84	11.03	-40.34
CC(C)(C(=O)[O-])C(=O)NCC1=CC=CC=C1C[NH+]1CCCCCC1	REAL300004318170	0	52	0.0	-65.48	374.23	11.27	-54.21
O=C([O-])C1CCC(CC(=O)NCC2=CC=CC=C2C[NH+]2CCCCCC2)CC1	REAL300004318171	0	62	0.0	-75.84	440.83	13.01	-62.83
O=C([O-])C12CCC(C(=O)NCC3=CC=CC=C3C[NH+]3CCCCCC3)(CC1)C2	REAL300004318172	0	60	0.0	-75.56	428.22	12.38	-63.18
O=C([O-])C12CCC(C(=O)NCC3=CC=CC=C3C[NH+]3CCCCCC3)(CC1)CC2	REAL300004318173	0	63	0.0	-69.19	437.05	12.94	-56.25
CC(C)(CC(=O)[O-])CC(=O)NCC1=CC=CC=C1C[NH+]1CCCCCC1	REAL300004318174	0	58	0.0	-67.35	405.10	11.44	-55.91
O=C([O-])CCCC(=O)NCC1=CC=CC=C1C[NH+]1CCCCCC1	REAL300004318175	0	52	0.0	-69.52	382.74	10.61	-58.91
CC(CC(=O)[O-])CC(=O)NCC1=CC=CC=C1C[NH+]1CCCCCC1	REAL300004318176	0	55	0.0	-69.81	395.34	11.06	-58.75
O=C([O-])C1=CC(C(=O)NCC2=CC=CC=C2C[NH+]2CCCCCC2)=NO1	REAL300004318177	0	49	0.0	-52.85	377.10	9.61	-43.24
O=C([O-])C1(C(=O)NCC2=CC=CC=C2C[NH+]2CCCCCC2)CCCC1	REAL300004318178	0	56	0.0	-56.14	396.63	11.69	-44.45
CC1=C(C(=O)NCC2=CC=CC=C2C[NH+]2CCCCCC2)C=C(C(=O)[O-])O1	REAL300004318179	0	53	0.0	-56.71	399.05	11.24	-45.47
CC1=C(C(=O)[O-])OC(C(=O)NCC2=CC=CC=C2C[NH+]2CCCCCC2)=C1	REAL300004318180	0	53	0.0	-51.81	400.26	11.08	-40.73
O=C([O-])C1=CN(CC(=O)NCC2=CC=CC=C2C[NH+]2CCCCCC2)N=C1	REAL300004318181	0	53	0.0	-76.87	402.99	10.16	-66.71
O=C([O-])C=CC1=CC=C(C(=O)NCC2=CC=CC=C2C[NH+]2CCCCCC2)O1	REAL300004318182	0	54	0.0	-58.04	415.79	11.62	-46.42
O=C([O-])C1(C(=O)NCC2=CC=CC=C2C[NH+]2CCCCCC2)CC2(CCC2)C1	REAL300004318183	0	60	0.0	-51.58	426.12	12.73	-38.85
O=C([O-])COC1=CC=C(C(=O)NCC2=CC=CC=C2C[NH+]2CCCCCC2)C=C1	REAL300004318184	0	57	0.0	-66.76	427.04	12.36	-54.40
O=C([O-])CSCCC(=O)NCC1=CC=CC=C1C[NH+]1CCCCCC1	REAL300004318185	0	53	0.0	-65.80	405.77	11.20	-54.60
O=C([O-])C1=CC=C(C(=O)NCC2=CC=CC=C2C[NH+]2CCCCCC2)N=C1	REAL300004318186	0	52	0.0	-55.16	393.66	10.29	-44.87
O=C([O-])COCC(=O)NCC1=CC=CC=C1C[NH+]1CCCCCC1	REAL300004318187	0	50	0.0	-70.78	374.87	9.86	-60.92
CN1N=C(C(=O)[O-])C=C1C(=O)NCC1=CC=CC=C1C[NH+]1CCCCCC1	REAL300004318188	0	53	0.0	-62.65	398.19	9.75	-52.90
C[C@@H]1C[C@H](C(=O)NCC2=CC=CC=C2C[NH+]2CCCCCC2)O[C@H]1C(=O)[O-]	REAL300004318189	0	57	0.0	-68.88	418.03	11.49	-57.39
CC(C)(CCC(=O)[O-])C(=O)NCC1=CC=CC=C1C[NH+]1CCCCCC1	REAL300004318190	0	58	0.0	-70.96	412.44	11.56	-59.40
O=C([O-])CC1=CC=C(C(=O)NCC2=CC=CC=C2C[NH+]2CCCCCC2)C=C1	REAL300004318191	0	56	0.0	-60.28	418.21	12.86	-47.42
O=C([O-])C=CC1=CC=C(C(=O)NCC2=CC=CC=C2C[NH+]2CCCCCC2)C=C1	REAL300004318192	0	57	0.0	-68.99	428.11	13.37	-55.62
O=C([O-])C1=COC(C=CC(=O)NCC2=CC=CC=C2C[NH+]2CCCCCC2)=C1	REAL300004318193	0	54	0.0	-68.06	415.10	11.53	-56.53
O=C([O-])CCC1=CC=CC=C1C(=O)NCC1=CC=CC=C1C[NH+]1CCCCCC1	REAL300004318194	0	59	0.0	-71.41	431.24	13.63	-57.78
O=C([O-])C1=CC=C(C=CC(=O)NCC2=CC=CC=C2C[NH+]2CCCCCC2)O1	REAL300004318195	0	54	0.0	-62.78	416.55	11.81	-50.97
O=C([O-])[C@@H]1CC[C@H](C(=O)NCC2=CC=CC=C2C[NH+]2CCCCCC2)C1	REAL300004318196	0	56	0.0	-74.16	404.45	11.65	-62.51
CC1=CC=C(C(=O)NCC2=CC=CC=C2C[NH+]2CCCCCC2)C=C1C(=O)[O-]	REAL300004318197	0	56	0.0	-74.13	411.52	12.51	-61.62
O=C([O-])C1=CN=CC(C(=O)NCC2=CC=CC=C2C[NH+]2CCCCCC2)=C1	REAL300004318198	0	52	0.0	-67.56	391.10	10.22	-57.34
CC1=NC=C(C(=O)[O-])C=C1C(=O)NCC1=CC=CC=C1C[NH+]1CCCCCC1	REAL300004318199	0	55	0.0	-51.20	407.40	10.81	-40.39
O=C([O-])C1=NN(CC(=O)NCC2=CC=CC=C2C[NH+]2CCCCCC2)C=C1	REAL300004318200	0	53	0.0	-92.09	402.32	10.18	-81.91
O=C([O-])C1=NN(CCCC(=O)NCC2=CC=CC=C2C[NH+]2CCCCCC2)C=C1	REAL300004318201	0	59	0.0	-91.79	445.70	11.62	-80.17
O=C([O-])[C@@H]1CC[C@@H]1C(=O)NCC1=CC=CC=C1C[NH+]1CCCCCC1	REAL300004318202	0	53	0.0	-47.54	382.73	10.17	-37.37
O=C([O-])CC[C@@H]1CC[C@H](C(=O)NCC2=CC=CC=C2C[NH+]2CCCCCC2)O1	REAL300004318203	0	60	0.0	-76.72	439.49	11.93	-64.79
O=C([O-])[C@@H]1CO[C@H](CCC(=O)NCC2=CC=CC=C2C[NH+]2CCCCCC2)C1	REAL300004318204	0	60	0.0	-72.02	438.74	10.82	-61.20
O=C([O-])[C@@H]1CC[C@@H]1C(=O)NCC1=CC=CC=C1C[NH+]1CCCCCC1	REAL300004318205	0	53	0.0	-47.54	382.73	10.17	-37.37
O=C([O-])[C@@H]1C[C@@H]1C(=O)NCC1=CC=CC=C1C[NH+]1CCCCCC1	REAL300004318206	0	50	0.0	-70.89	369.97	10.57	-60.32
CC1=C(C(=O)NCC2=CC=CC=C2C[NH+]2CCCCCC2)OC(C(=O)[O-])=C1	REAL300004318207	0	53	0.0	-51.85	400.14	11.18	-40.67
O=C([O-])[C@H]1C2C=CC(CC2)[C@H]1C(=O)NCC1=CC=CC=C1C[NH+]1CCCCCC1	REAL300004318208	0	61	0.0	-52.79	418.83	13.40	-39.39
CCC(C(=O)[O-])C(=O)NCC1=CC=CC=C1C[NH+]1CCCCCC1	REAL300004318209	0	52	0.0	-42.69	375.75	9.59	-33.10
CC(C)C(C(=O)[O-])C(=O)NCC1=CC=CC=C1C[NH+]1CCCCCC1	REAL300004318210	0	55	0.0	-42.30	391.57	10.16	-32.14
O=C([O-])[C@@H]1CCCC[C@@H]1C(=O)NCC1=CC=CC=C1C[NH+]1CCCCCC1	REAL300004318211	0	59	0.0	-58.52	409.30	12.78	-45.74
O=C([O-])C1CCCN(CC(=O)NCC2=CC=CC=C2C[NH+]2CCCCCC2)C1	REAL300004318212	1	61	0.0	-64.33	435.12	10.06	-54.27
O=C([O-])[C@@H]1C[C@H]1C(=O)NCC1=CC=CC=C1C[NH+]1CCCCCC1	REAL300004318213	0	50	0.0	-64.18	372.32	10.54	-53.64
O=C([O-])C1CC12CC(C(=O)NCC1=CC=CC=C1C[NH+]1CCCCCC1)C2	REAL300004318214	0	57	0.0	-72.20	416.92	12.32	-59.88
O=C([O-])[C@H]1C[C@@H](C(=O)NCC2=CC=CC=C2C[NH+]2CCCCCC2)C1	REAL300004318215	0	53	0.0	-72.65	388.05	11.01	-61.64
CC(C)[C@@]1(C(=O)[O-])C[C@@H]1C(=O)NCC1=CC=CC=C1C[NH+]1CCCCCC1	REAL300004318216	0	59	0.0	-72.40	426.18	13.13	-59.27
CC1=CC=C(C(=O)[O-])C=C1C(=O)NCC1=CC=CC=C1C[NH+]1CCCCCC1	REAL300004318217	0	56	0.0	-52.05	412.10	12.59	-39.46
CC1(C(=O)[O-])CC(C(=O)NCC2=CC=CC=C2C[NH+]2CCCCCC2)C1	REAL300004318218	0	56	0.0	-60.34	396.18	11.27	-49.07
O=C([O-])C1=C(C(=O)NCC2=CC=CC=C2C[NH+]2CCCCCC2)C=CS1	REAL300004318219	0	50	0.0	-66.90	383.16	12.04	-54.86
O=C([O-])C1=NNC(C(=O)NCC2=CC=CC=C2C[NH+]2CCCCCC2)=C1	REAL300004318220	0	50	0.0	-69.00	379.89	8.51	-60.49
CC1=C(C(=O)[O-])C=NC=C1C(=O)NCC1=CC=CC=C1C[NH+]1CCCCCC1	REAL300004318221	0	55	0.0	-64.84	401.24	10.74	-54.10
CCCC(C(=O)[O-])C(=O)NCC1=CC=CC=C1C[NH+]1CCCCCC1	REAL300004318222	0	55	0.0	-34.73	398.88	11.09	-23.64
CC1=CC(C(=O)[O-])=CC=C1C(=O)NCC1=CC=CC=C1C[NH+]1CCCCCC1	REAL300004318223	0	56	0.0	-67.16	412.08	12.58	-54.58
O=C([O-])C1CC2(C1)CC(C(=O)NCC1=CC=CC=C1C[NH+]1CCCCCC1)C2	REAL300004318224	0	60	0.0	-71.61	435.94	12.87	-58.74
COC1=CC(C(=O)[O-])=NC(C(=O)NCC2=CC=CC=C2C[NH+]2CCCCCC2)=C1	REAL300004318225	0	56	0.0	-48.03	423.88	9.69	-38.34
CN1C(C(=O)[O-])=CC=C1C(=O)NCC1=CC=CC=C1C[NH+]1CCCCCC1	REAL300004318226	0	54	0.0	-65.17	398.86	11.30	-53.87
O=C([O-])C1(C(=O)NCC2=CC=CC=C2C[NH+]2CCCCCC2)CC=CC1	REAL300004318227	0	54	0.0	-54.31	387.23	11.49	-42.82
O=C([O-])CCC1=CC=C(C(=O)NCC2=CC=CC=C2C[NH+]2CCCCCC2)C=C1	REAL300004318228	0	59	0.0	-66.01	439.61	13.66	-52.35
CC1=NNC(C(=O)NCC2=CC=CC=C2C[NH+]2CCCCCC2)=C1C(=O)[O-]	REAL300004318229	0	53	0.0	-64.95	391.57	9.90	-55.05
O=C([O-])CC1(CC(=O)NCC2=CC=CC=C2C[NH+]2CCCCCC2)CC1	REAL300004318230	0	56	0.0	-64.84	408.59	11.60	-53.24
O=C([O-])C1=NC(C(=O)NCC2=CC=CC=C2C[NH+]2CCCCCC2)=CS1	REAL300004318231	0	49	0.0	-47.85	385.70	9.23	-38.62
COC(C(=O)[O-])C(=O)NCC1=CC=CC=C1C[NH+]1CCCCCC1	REAL300004318232	0	50	0.0	-48.62	372.31	8.80	-39.82
C[C@]1(C(=O)NCC2=CC=CC=C2C[NH+]2CCCCCC2)C[C@H]1C(=O)[O-]	REAL300004318233	0	53	0.0	-72.97	385.29	12.04	-60.93
CC1=C(C(=O)NCC2=CC=CC=C2C[NH+]2CCCCCC2)C=C(C(=O)[O-])S1	REAL300004318234	0	53	0.0	-53.94	405.07	11.81	-42.13
CC1=C(C(=O)[O-])C=CC(F)=C1C(=O)NCC1=CC=CC=C1C[NH+]1CCCCCC1	REAL300004318235	0	56	0.0	-60.44	424.15	11.46	-48.98
O=C([O-])C1=NC=CC=C1CCC(=O)NCC1=CC=CC=C1C[NH+]1CCCCCC1	REAL300004318236	0	58	0.0	-53.96	429.21	11.53	-42.43
O=C([O-])C12CC(C(=O)NCC3=CC=CC=C3C[NH+]3CCCCCC3)(C1)OC2	REAL300004318237	0	55	0.0	-59.20	406.39	9.62	-49.58
CC(C(=O)[O-])C(=O)NCC1=CC=CC=C1C[NH+]1CCCCCC1	REAL300004318238	0	49	0.0	-63.20	357.03	10.70	-52.50
O=C([O-])C1=CC=C(/C=C/C(=O)NCC2=CC=CC=C2C[NH+]2CCCCCC2)C=C1	REAL300004318239	0	57	0.0	-73.06	430.55	13.28	-59.78
CC1CC1(C(=O)[O-])C(=O)NCC1=CC=CC=C1C[NH+]1CCCCCC1	REAL300004318240	0	53	0.0	-44.51	385.15	11.17	-33.34
O=C([O-])C1(C(=O)NCC2=CC=CC=C2C[NH+]2CCCCCC2)CC2(CCC2)C1	REAL300004318241	0	60	0.0	-51.58	426.12	12.73	-38.85
CN1N=CC(C(=O)[O-])=C1C(=O)NCC1=CC=CC=C1C[NH+]1CCCCCC1	REAL300004318242	0	53	0.0	-49.17	401.75	9.34	-39.83
O=C([O-])C1=COC2=C1NC(C(=O)NCC1=CC=CC=C1C[NH+]1CCCCCC1)=C2	REAL300004318243	0	54	0.0	-57.26	412.56	10.24	-47.02
CC1=C(C(=O)[O-])C=CC=C1C(=O)NCC1=CC=CC=C1C[NH+]1CCCCCC1	REAL300004318244	0	56	0.0	-74.73	405.79	12.56	-62.17
O=C([O-])C1=CC=C(C=CC(=O)NCC2=CC=CC=C2C[NH+]2CCCCCC2)C=N1	REAL300004318245	0	56	0.0	-74.79	426.23	11.41	-63.38
C=C1CCC1(C(=O)[O-])C(=O)NCC1=CC=CC=C1C[NH+]1CCCCCC1	REAL300004318246	0	54	0.0	-59.68	396.40	10.53	-49.15
O=C([O-])C1=CSC(C(=O)NCC2=CC=CC=C2C[NH+]2CCCCCC2)=C1	REAL300004318247	0	50	0.0	-70.07	389.02	10.97	-59.10
O=C([O-])[C@H]1[C@@H]2CC[C@@H](O2)[C@H]1C(=O)NCC1=CC=CC=C1C[NH+]1CCCCCC1	REAL300004318248	0	58	0.0	-73.05	415.96	10.77	-62.28
CC(C)[C@]1(C(=O)NCC2=CC=CC=C2C[NH+]2CCCCCC2)C[C@H]1C(=O)[O-]	REAL300004318249	0	59	0.0	-45.60	424.84	11.01	-34.59
CC1=CC(C(=O)[O-])=CC=C1CC(=O)NCC1=CC=CC=C1C[NH+]1CCCCCC1	REAL300004318250	0	59	0.0	-84.81	437.35	13.20	-71.61
O=C([O-])C1=CSC(CC(=O)NCC2=CC=CC=C2C[NH+]2CCCCCC2)=C1	REAL300004318251	0	53	0.0	-72.49	412.46	11.83	-60.66
O=C([O-])C1=CC=C(CC(=O)NCC2=CC=CC=C2C[NH+]2CCCCCC2)C=C1F	REAL300004318252	0	56	0.0	-84.71	425.24	12.78	-71.93
CC1(C)[C@H](C(=O)[O-])[C@@H]1C(=O)NCC1=CC=CC=C1C[NH+]1CCCCCC1	REAL300004318253	0	56	0.0	-67.88	402.69	11.61	-56.27
O=C([O-])C12CCC(C(=O)NCC3=CC=CC=C3C[NH+]3CCCCCC3)(CC1)CC2	REAL300004318254	0	63	0.0	-69.19	437.05	12.94	-56.25
O=C([O-])C1=CC=C(C(=O)N2CCCC(C[NH+]3CCN(C4=CC=CC=N4)CC3)C2)O1	REAL300004318255	0	55	0.0	-71.40	419.65	9.75	-61.65
O=C([O-])C1(C(=O)N2CCCC(C[NH+]3CCN(C4=CC=CC=N4)CC3)C2)CC1	REAL300004318256	0	55	0.0	-67.53	409.38	9.63	-57.90
O=C([O-])C1(C(=O)N2CCCC(C[NH+]3CCN(C4=CC=CC=N4)CC3)C2)CC1	REAL300004318257	0	55	0.0	-67.53	409.38	9.63	-57.90
O=C([O-])C12CC(C(=O)N3CCCC(C[NH+]4CCN(C5=CC=CC=N5)CC4)C3)(C1)C2	REAL300004318258	0	59	0.0	-77.86	434.41	10.78	-67.08
O=C([O-])C1(C(=O)N2CCCC(C[NH+]3CCN(C4=CC=CC=N4)CC3)C2)CCC1	REAL300004318259	0	58	0.0	-68.66	417.34	10.02	-58.64
CC(C)(C(=O)[O-])C(=O)N1CCCC(C[NH+]2CCN(C3=CC=CC=N3)CC2)C1	REAL300004318260	0	57	0.0	-77.56	407.85	10.04	-67.52
O=C([O-])CCCC(=O)N1CCCC(C[NH+]2CCN(C3=CC=CC=N3)CC2)C1	REAL300004318261	0	57	0.0	-76.02	423.39	10.07	-65.95
CC(CC(=O)[O-])CC(=O)N1CCCC(C[NH+]2CCN(C3=CC=CC=N3)CC2)C1	REAL300004318262	0	60	0.0	-74.94	435.95	10.53	-64.41
O=C([O-])C1=CC(C(=O)N2CCCC(C[NH+]3CCN(C4=CC=CC=N4)CC3)C2)=NO1	REAL300004318263	0	54	0.0	-68.86	414.53	9.29	-59.57
O=C([O-])COCC(=O)N1CCCC(C[NH+]2CCN(C3=CC=CC=N3)CC2)C1	REAL300004318264	0	55	0.0	-78.21	415.48	9.34	-68.87
O=C([O-])[C@@H]1CC[C@@H]1C(=O)N1CCCC(C[NH+]2CCN(C3=CC=CC=N3)CC2)C1	REAL300004318265	0	58	0.0	-58.79	421.08	10.16	-48.63
O=C([O-])[C@@H]1CC[C@@H]1C(=O)N1CCCC(C[NH+]2CCN(C3=CC=CC=N3)CC2)C1	REAL300004318266	0	58	0.0	-58.79	421.08	10.16	-48.63
O=C([O-])[C@@H]1C[C@@H]1C(=O)N1CCCC(C[NH+]2CCN(C3=CC=CC=N3)CC2)C1	REAL300004318267	0	55	0.0	-70.73	411.51	9.88	-60.85
CCC(C(=O)[O-])C(=O)N1CCCC(C[NH+]2CCN(C3=CC=CC=N3)CC2)C1	REAL300004318268	0	57	0.0	-66.16	417.11	9.69	-56.47
CC(C)C(C(=O)[O-])C(=O)N1CCCC(C[NH+]2CCN(C3=CC=CC=N3)CC2)C1	REAL300004318269	0	60	0.0	-62.90	432.96	10.29	-52.61
O=C([O-])[C@@H]1C[C@H]1C(=O)N1CCCC(C[NH+]2CCN(C3=CC=CC=N3)CC2)C1	REAL300004318270	0	55	0.0	-74.97	412.59	9.95	-65.02
O=C([O-])[C@H]1C[C@@H](C(=O)N2CCCC(C[NH+]3CCN(C4=CC=CC=N4)CC3)C2)C1	REAL300004318271	0	58	0.0	-82.13	427.56	10.41	-71.72
O=C([O-])C1=NNC(C(=O)N2CCCC(C[NH+]3CCN(C4=CC=CC=N4)CC3)C2)=C1	REAL300004318272	0	55	0.0	-84.45	417.29	7.90	-76.55
CCCC(C(=O)[O-])C(=O)N1CCCC(C[NH+]2CCN(C3=CC=CC=N3)CC2)C1	REAL300004318273	0	60	0.0	-66.94	437.61	10.50	-56.44
O=C([O-])C1(C(=O)N2CCCC(C[NH+]3CCN(C4=CC=CC=N4)CC3)C2)CC=CC1	REAL300004318274	0	59	0.0	-67.62	426.99	10.41	-57.21
COC(C(=O)[O-])C(=O)N1CCCC(C[NH+]2CCN(C3=CC=CC=N3)CC2)C1	REAL300004318275	0	55	0.0	-66.06	408.99	8.82	-57.24
C[C@]1(C(=O)N2CCCC(C[NH+]3CCN(C4=CC=CC=N4)CC3)C2)C[C@H]1C(=O)[O-]	REAL300004318276	0	58	0.0	-79.98	424.30	11.16	-68.82
CC(C(=O)[O-])C(=O)N1CCCC(C[NH+]2CCN(C3=CC=CC=N3)CC2)C1	REAL300004318277	0	54	0.0	-75.34	396.17	9.81	-65.53
CC1CC1(C(=O)[O-])C(=O)N1CCCC(C[NH+]2CCN(C3=CC=CC=N3)CC2)C1	REAL300004318278	0	58	0.0	-57.44	422.30	10.17	-47.27
C=C1CCC1(C(=O)[O-])C(=O)N1CCCC(C[NH+]2CCN(C3=CC=CC=N3)CC2)C1	REAL300004318279	0	59	0.0	-69.94	425.00	10.26	-59.68
COC1=C(C)C=NC(CN(C)C(=O)C[N@@H+]2CCCC(C(=O)[O-])C2)=C1C	REAL300004318461	0	52	0.0	-45.90	386.48	8.37	-37.53
COC1=C(C)C=NC(CN(C)C(=O)C[N@H+]2CCCC(C(=O)[O-])C2)=C1C	REAL300004318461	1	52	0.0	-50.00	393.35	8.31	-41.69
O=C([O-])C1CCC[N@@H+](CC(=O)N(CC2=CC=CC(O)=C2)CC2CC2)C1	REAL300004318580	0	51	0.0	-47.61	391.78	8.92	-38.69
O=C([O-])C1CCC[N@H+](CC(=O)N(CC2=CC=CC(O)=C2)CC2CC2)C1	REAL300004318580	1	51	0.0	-45.81	392.06	9.19	-36.62
O=C([O-])C1=CC=C(C(=O)NC2=CC=CC=C2C[NH+]2CCSCC2)C=C1	REAL300004318621	1	45	0.0	-79.20	364.05	10.95	-68.25
O=C([O-])COC1=CC=CC(C(=O)NC2=CC=CC=C2C[NH+]2CCSCC2)=C1	REAL300004318622	1	49	0.0	-91.18	394.56	11.29	-79.89
O=C([O-])C1=CC=CC(C(=O)NC2=CC=CC=C2C[NH+]2CCSCC2)=C1	REAL300004318623	1	45	0.0	-93.64	363.49	11.01	-82.63
O=C([O-])C1=CC=C(C(=O)NC2=CC=CC=C2C[NH+]2CCSCC2)S1	REAL300004318624	1	42	0.0	-67.63	358.29	10.11	-57.52
O=C([O-])C1=CC=CC(C(=O)NC2=CC=CC=C2C[NH+]2CCSCC2)=N1	REAL300004318625	1	44	0.0	-52.61	362.59	9.32	-43.29
O=C([O-])C1=CC=C(CCC(=O)NC2=CC=CC=C2C[NH+]2CCSCC2)C=C1	REAL300004318626	1	51	0.0	-84.72	409.54	12.50	-72.22
O=C([O-])C1=CC(C(=O)NC2=CC=CC=C2C[NH+]2CCSCC2)=CC=N1	REAL300004318627	1	44	0.0	-94.67	360.57	9.28	-85.39
O=C(C=CC1=CC=C(C(=O)[O-])C=C1)NC1=CC=CC=C1C[NH+]1CCSCC1	REAL300004318628	0	49	0.0	-85.35	397.97	12.21	-73.14
O=C([O-])C1=CC=C(C(=O)NC2=CC=CC=C2C[NH+]2CCSCC2)O1	REAL300004318629	1	42	0.0	-57.75	350.95	9.44	-48.31
O=C([O-])C1=CC=CC=C1CCC(=O)NC1=CC=CC=C1C[NH+]1CCSCC1	REAL300004318630	1	51	0.0	-68.75	401.68	12.17	-56.58
O=C([O-])C1=CC(CC(=O)NC2=CC=CC=C2C[NH+]2CCSCC2)=CC=C1	REAL300004318631	1	48	0.0	-95.45	388.42	11.57	-83.88
O=C([O-])C1CCCC(C(=O)NC2=CC=CC=C2C[NH+]2CCSCC2)C1	REAL300004318632	1	51	0.0	-93.15	382.34	11.05	-82.10
O=C([O-])C1=CC=C(C(=O)NC2=CC=CC=C2C[NH+]2CCSCC2)C=N1	REAL300004318633	1	44	0.0	-77.19	359.93	9.16	-68.03
O=C([O-])C1=CC=C(C(=O)NC2=CC=CC=C2C[NH+]2CCSCC2)N=C1	REAL300004318634	1	44	0.0	-64.07	361.34	9.24	-54.83
CC(C)(CC(=O)[O-])CC(=O)NC1=CC=CC=C1C[NH+]1CCSCC1	REAL300004318635	1	50	0.0	-79.97	373.14	10.38	-69.59
O=C([O-])C1=CC=C(C(=O)NC2=CC=CC=C2C[NH+]2CCSCC2)C(F)=C1	REAL300004318636	1	45	0.0	-80.62	368.00	11.08	-69.54
O=C([O-])C1=CN=C(C(=O)NC2=CC=CC=C2C[NH+]2CCSCC2)C=N1	REAL300004318637	1	43	0.0	-67.86	356.10	7.42	-60.44
O=C([O-])[C@H]1CC[C@H](C(=O)NC2=CC=CC=C2C[NH+]2CCSCC2)CC1	REAL300004318638	1	51	0.0	-78.48	388.57	11.16	-67.32
O=C([O-])C1CCC(C(=O)NC2=CC=CC=C2C[NH+]2CCSCC2)CC1	REAL300004318639	1	51	0.0	-79.76	389.94	11.17	-68.59
O=C([O-])C1=CC=C(CC(=O)NC2=CC=CC=C2C[NH+]2CCSCC2)C=C1	REAL300004318640	1	48	0.0	-96.15	388.70	11.63	-84.52
O=C([O-])C1=CN(CC(=O)NC2=CC=CC=C2C[NH+]2CCSCC2)N=N1	REAL300004318641	1	44	0.0	-97.53	365.85	7.61	-89.92
CC1=NC(C(=O)NC2=CC=CC=C2C[NH+]2CCSCC2)=CC=C1C(=O)[O-]	REAL300004318642	1	47	0.0	-64.68	378.21	9.83	-54.85
O=C([O-])C1=CC=C(C(=O)NC2=CC=CC=C2C[NH+]2CCSCC2)C=C1	REAL300004318643	1	45	0.0	-79.20	364.05	10.95	-68.25
O=C([O-])[C@@H]1CC[C@H](C(=O)NC2=CC=CC=C2C[NH+]2CCSCC2)C1	REAL300004318644	1	48	0.0	-89.67	371.39	10.54	-79.13
O=C([O-])CC1=CC=CC(C(=O)NC2=CC=CC=C2C[NH+]2CCSCC2)=C1	REAL300004318645	1	48	0.0	-84.67	385.67	11.78	-72.89
O=C([O-])CC1=C(C(=O)NC2=CC=CC=C2C[NH+]2CCSCC2)C=CO1	REAL300004318646	1	45	0.0	-82.02	365.91	9.92	-72.10
CC1=COC(CC(=O)[O-])=C1C(=O)NC1=CC=CC=C1C[NH+]1CCSCC1	REAL300004318647	1	48	0.0	-63.08	391.81	10.48	-52.60
O=C([O-])C1=CC=NC(C(=O)NC2=CC=CC=C2C[NH+]2CCSCC2)=C1	REAL300004318648	1	44	0.0	-76.27	360.84	9.28	-66.99
O=C([O-])C1CCC(CC(=O)NC2=CC=CC=C2C[NH+]2CCSCC2)CC1	REAL300004318649	1	54	0.0	-89.98	408.25	11.95	-78.03
CC(C)(CC(=O)[O-])CC(=O)NC1=CC=CC=C1C[NH+]1CCSCC1	REAL300004318650	1	50	0.0	-79.97	373.14	10.38	-69.59
O=C([O-])CCCC(=O)NC1=CC=CC=C1C[NH+]1CCSCC1	REAL300004318651	1	44	0.0	-83.43	350.78	9.57	-73.86
CC(CC(=O)[O-])CC(=O)NC1=CC=CC=C1C[NH+]1CCSCC1	REAL300004318652	1	47	0.0	-82.79	363.39	10.01	-72.78
O=C([O-])C1=C2N=CC=C(C(=O)NC3=CC=CC=C3C[NH+]3CCSCC3)N2N=C1	REAL300004318653	1	47	0.0	-70.75	384.82	10.29	-60.46
O=C([O-])C1=CC(C(=O)NC2=CC=CC=C2C[NH+]2CCSCC2)=NO1	REAL300004318654	1	41	0.0	-63.62	344.10	8.57	-55.05
CC1=C(C(=O)NC2=CC=CC=C2C[NH+]2CCSCC2)C=C(C(=O)[O-])O1	REAL300004318655	1	45	0.0	-64.45	367.64	10.18	-54.27
CC1=C(C(=O)[O-])OC(C(=O)NC2=CC=CC=C2C[NH+]2CCSCC2)=C1	REAL300004318656	1	45	0.0	-57.65	368.86	10.02	-47.63
O=C([O-])C1=CN(CC(=O)NC2=CC=CC=C2C[NH+]2CCSCC2)N=C1	REAL300004318657	1	45	0.0	-92.54	370.49	9.05	-83.49
O=C([O-])C=CC1=CC=C(C(=O)NC2=CC=CC=C2C[NH+]2CCSCC2)O1	REAL300004318658	1	46	0.0	-63.46	383.54	10.55	-52.91
O=C([O-])COC1=CC=C(C(=O)NC2=CC=CC=C2C[NH+]2CCSCC2)C=C1	REAL300004318659	1	49	0.0	-80.77	395.06	11.24	-69.53
O=C([O-])CSCCC(=O)NC1=CC=CC=C1C[NH+]1CCSCC1	REAL300004318660	1	45	0.0	-77.35	373.81	10.15	-67.20
O=C([O-])C1=CC=C(C(=O)NC2=CC=CC=C2C[NH+]2CCSCC2)N=C1	REAL300004318661	1	44	0.0	-64.07	361.34	9.24	-54.83
O=C([O-])COCC(=O)NC1=CC=CC=C1C[NH+]1CCSCC1	REAL300004318662	1	42	0.0	-85.52	342.91	8.71	-76.81
CN1N=C(C(=O)[O-])C=C1C(=O)NC1=CC=CC=C1C[NH+]1CCSCC1	REAL300004318663	1	45	0.0	-89.52	364.12	8.76	-80.76
C[C@@H]1C[C@H](C(=O)NC2=CC=CC=C2C[NH+]2CCSCC2)O[C@H]1C(=O)[O-]	REAL300004318664	1	49	0.0	-89.14	385.53	10.38	-78.76
O=C([O-])CC1=CC=C(C(=O)NC2=CC=CC=C2C[NH+]2CCSCC2)C=C1	REAL300004318665	1	48	0.0	-75.00	386.24	11.73	-63.27
O=C([O-])C=CC1=CC=C(C(=O)NC2=CC=CC=C2C[NH+]2CCSCC2)C=C1	REAL300004318666	1	49	0.0	-82.25	396.13	12.24	-70.01
O=C(C=CC1=CC(C(=O)[O-])=CO1)NC1=CC=CC=C1C[NH+]1CCSCC1	REAL300004318667	0	46	0.0	-80.77	382.52	10.46	-70.31
O=C([O-])C1=C(COCC(=O)NC2=CC=CC=C2C[NH+]2CCSCC2)OC=N1	REAL300004318668	1	48	0.0	-88.19	396.23	6.66	-81.53
O=C(C=CC1=CC=C(C(=O)[O-])O1)NC1=CC=CC=C1C[NH+]1CCSCC1	REAL300004318669	0	46	0.0	-72.08	384.62	10.76	-61.32
O=C([O-])[C@@H]1CC[C@H](C(=O)NC2=CC=CC=C2C[NH+]2CCSCC2)C1	REAL300004318670	1	48	0.0	-89.67	371.39	10.54	-79.13
CC1=CC=C(C(=O)NC2=CC=CC=C2C[NH+]2CCSCC2)C=C1C(=O)[O-]	REAL300004318671	1	48	0.0	-91.87	380.51	11.60	-80.27
O=C([O-])C1=CN=CC(C(=O)NC2=CC=CC=C2C[NH+]2CCSCC2)=C1	REAL300004318672	1	44	0.0	-82.89	359.12	9.16	-73.73
CC1=NC=C(C(=O)[O-])C=C1C(=O)NC1=CC=CC=C1C[NH+]1CCSCC1	REAL300004318673	1	47	0.0	-57.49	374.94	9.83	-47.66
O=C([O-])C1=NN(CC(=O)NC2=CC=CC=C2C[NH+]2CCSCC2)C=C1	REAL300004318674	1	45	0.0	-102.93	369.82	9.07	-93.86
O=C([O-])C1=NN(CCCC(=O)NC2=CC=CC=C2C[NH+]2CCSCC2)C=C1	REAL300004318675	1	51	0.0	-105.72	413.17	10.55	-95.17
O=C([O-])[C@@H]1CC[C@@H]1C(=O)NC1=CC=CC=C1C[NH+]1CCSCC1	REAL300004318676	1	45	0.0	-66.38	351.52	9.84	-56.54
O=C([O-])CC[C@@H]1CC[C@H](C(=O)NC2=CC=CC=C2C[NH+]2CCSCC2)O1	REAL300004318677	1	52	0.0	-90.94	408.34	10.90	-80.04
O=C(CC[C@@H]1C[C@H](C(=O)[O-])CO1)NC1=CC=CC=C1C[NH+]1CCSCC1	REAL300004318678	1	52	0.0	-81.94	406.29	9.58	-72.36
O=C([O-])[C@@H]1CC[C@@H]1C(=O)NC1=CC=CC=C1C[NH+]1CCSCC1	REAL300004318679	1	45	0.0	-66.38	351.52	9.84	-56.54
O=C([O-])[C@@H]1C[C@@H]1C(=O)NC1=CC=CC=C1C[NH+]1CCSCC1	REAL300004318680	1	42	0.0	-55.87	334.36	9.80	-46.07
CC1=C(C(=O)NC2=CC=CC=C2C[NH+]2CCSCC2)OC(C(=O)[O-])=C1	REAL300004318681	1	45	0.0	-57.60	368.22	10.05	-47.55
O=C([O-])[C@H]1C2C=CC(CC2)[C@H]1C(=O)NC1=CC=CC=C1C[NH+]1CCSCC1	REAL300004318682	1	53	0.0	-54.80	390.29	12.19	-42.61
CCC(C(=O)[O-])C(=O)NC1=CC=CC=C1C[NH+]1CCSCC1	REAL300004318683	1	44	0.0	-54.49	342.17	9.59	-44.90
CC(C)C(C(=O)[O-])C(=O)NC1=CC=CC=C1C[NH+]1CCSCC1	REAL300004318684	1	47	0.0	-57.09	364.23	10.01	-47.08
O=C([O-])[C@@H]1CCCC[C@@H]1C(=O)NC1=CC=CC=C1C[NH+]1CCSCC1	REAL300004318685	1	51	0.0	-86.82	377.64	11.57	-75.25
O=C([O-])[C@@H]1C[C@H]1C(=O)NC1=CC=CC=C1C[NH+]1CCSCC1	REAL300004318687	1	42	0.0	-71.73	339.47	9.51	-62.22
O=C([O-])C1CC12CC(C(=O)NC1=CC=CC=C1C[NH+]1CCSCC1)C2	REAL300004318688	1	49	0.0	-65.48	386.41	11.30	-54.18
O=C([O-])[C@H]1C[C@@H](C(=O)NC2=CC=CC=C2C[NH+]2CCSCC2)C1	REAL300004318689	1	45	0.0	-86.06	355.77	9.94	-76.12
CC(C)[C@@]1(C(=O)[O-])C[C@@H]1C(=O)NC1=CC=CC=C1C[NH+]1CCSCC1	REAL300004318690	1	51	0.0	-90.03	394.26	12.09	-77.94
CC1=CC=C(C(=O)[O-])C=C1C(=O)NC1=CC=CC=C1C[NH+]1CCSCC1	REAL300004318691	1	48	0.0	-56.86	379.62	11.64	-45.22
CC1(C(=O)[O-])CC(C(=O)NC2=CC=CC=C2C[NH+]2CCSCC2)C1	REAL300004318692	1	48	0.0	-87.65	373.63	10.45	-77.20
O=C([O-])C1=NNC(C(=O)NC2=CC=CC=C2C[NH+]2CCSCC2)=C1	REAL300004318693	1	42	0.0	-83.04	347.84	7.38	-75.66
CC1=C(C(=O)[O-])C=NC=C1C(=O)NC1=CC=CC=C1C[NH+]1CCSCC1	REAL300004318694	1	47	0.0	-80.88	369.42	9.73	-71.15
CCCC(C(=O)[O-])C(=O)NC1=CC=CC=C1C[NH+]1CCSCC1	REAL300004318695	1	47	0.0	-49.74	369.85	10.22	-39.52
CC1=CC(C(=O)[O-])=CC=C1C(=O)NC1=CC=CC=C1C[NH+]1CCSCC1	REAL300004318696	1	48	0.0	-78.74	379.47	11.64	-67.10
O=C([O-])C1=CC=C(C(=O)NC2=CC=CC=C2C[NH+]2CCSCC2)C(Cl)=C1	REAL300004318697	1	45	0.0	-78.36	375.97	11.52	-66.84
O=C([O-])C1CC2(C1)CC(C(=O)NC1=CC=CC=C1C[NH+]1CCSCC1)C2	REAL300004318698	1	52	0.0	-84.13	405.54	11.89	-72.24
COC1=CC(C(=O)[O-])=NC(C(=O)NC2=CC=CC=C2C[NH+]2CCSCC2)=C1	REAL300004318699	1	48	0.0	-52.42	391.08	8.60	-43.82
CN1C(C(=O)[O-])=CC=C1C(=O)NC1=CC=CC=C1C[NH+]1CCSCC1	REAL300004318700	0	46	0.0	-66.42	364.38	10.32	-56.10
O=C([O-])CCC1=CC=C(C(=O)NC2=CC=CC=C2C[NH+]2CCSCC2)C=C1	REAL300004318701	1	51	0.0	-80.15	407.63	12.54	-67.61
O=C([O-])CC1(CC(=O)NC2=CC=CC=C2C[NH+]2CCSCC2)CC1	REAL300004318702	1	48	0.0	-64.17	375.35	10.61	-53.56
O=C([O-])C1C(F)(F)C12CC(C(=O)NC1=CC=CC=C1C[NH+]1CCSCC1)C2	REAL300004318703	1	49	0.0	-81.92	398.06	11.46	-70.46
O=C([O-])C1=NC(C(=O)NC2=CC=CC=C2C[NH+]2CCSCC2)=CS1	REAL300004318704	1	41	0.0	-53.23	352.12	8.09	-45.14
COC(C(=O)[O-])C(=O)NC1=CC=CC=C1C[NH+]1CCSCC1	REAL300004318705	1	42	0.0	-62.01	340.49	8.64	-53.37
C[C@]1(C(=O)NC2=CC=CC=C2C[NH+]2CCSCC2)C[C@H]1C(=O)[O-]	REAL300004318706	1	45	0.0	-88.67	357.25	10.39	-78.28
CC1=C(C(=O)NC2=CC=CC=C2C[NH+]2CCSCC2)C=C(C(=O)[O-])S1	REAL300004318707	1	45	0.0	-59.78	373.22	10.81	-48.97
O=C([O-])C1=NC=CC=C1CCC(=O)NC1=CC=CC=C1C[NH+]1CCSCC1	REAL300004318708	1	50	0.0	-81.46	397.12	10.48	-70.98
CC(C(=O)[O-])C(=O)NC1=CC=CC=C1C[NH+]1CCSCC1	REAL300004318709	1	41	0.0	-80.14	325.20	9.48	-70.66
O=C(/C=C/C1=CC=C(C(=O)[O-])C=C1)NC1=CC=CC=C1C[NH+]1CCSCC1	REAL300004318710	0	49	0.0	-85.45	398.51	12.15	-73.30
O=C([O-])C1=COC2=C1NC(C(=O)NC1=CC=CC=C1C[NH+]1CCSCC1)=C2	REAL300004318711	1	46	0.0	-63.98	380.02	9.17	-54.81
CC1=C(C(=O)[O-])C=CC=C1C(=O)NC1=CC=CC=C1C[NH+]1CCSCC1	REAL300004318712	1	48	0.0	-90.34	373.92	11.51	-78.83
O=C([O-])C1=CC=C(C=CC(=O)NC2=CC=CC=C2C[NH+]2CCSCC2)C=N1	REAL300004318713	0	48	0.0	-85.54	394.27	10.38	-75.16
O=C([O-])C1=CSC(C(=O)NC2=CC=CC=C2C[NH+]2CCSCC2)=C1	REAL300004318714	1	42	0.0	-84.27	357.18	9.98	-74.29
O=C([O-])[C@H]1[C@@H]2CC[C@@H](O2)[C@H]1C(=O)NC1=CC=CC=C1C[NH+]1CCSCC1	REAL300004318715	1	50	0.0	-72.68	383.29	9.30	-63.38
CC(C)[C@]1(C(=O)NC2=CC=CC=C2C[NH+]2CCSCC2)C[C@H]1C(=O)[O-]	REAL300004318716	1	51	0.0	-55.70	391.24	10.82	-44.88
CC1=CC(C(=O)[O-])=CC=C1CC(=O)NC1=CC=CC=C1C[NH+]1CCSCC1	REAL300004318717	1	51	0.0	-98.04	405.13	12.05	-85.99
O=C([O-])C1=CSC(CC(=O)NC2=CC=CC=C2C[NH+]2CCSCC2)=C1	REAL300004318718	1	45	0.0	-89.61	380.25	10.76	-78.85
O=C([O-])C1=CC=C(CC(=O)NC2=CC=CC=C2C[NH+]2CCSCC2)C=C1F	REAL300004318719	1	48	0.0	-99.06	393.25	11.65	-87.41
CC1(C)[C@H](C(=O)[O-])[C@@H]1C(=O)NC1=CC=CC=C1C[NH+]1CCSCC1	REAL300004318720	1	48	0.0	-79.26	370.64	10.49	-68.77
O=C([O-])C1=CC=C(C(=O)NC2=CC=CC(C[NH+]3CCSCC3)=C2)C=C1	REAL300004318721	0	45	0.0	-82.63	367.70	10.57	-72.06
O=C([O-])COC1=CC=CC(C(=O)NC2=CC=CC(C[NH+]3CCSCC3)=C2)=C1	REAL300004318722	0	49	0.0	-91.02	398.81	10.84	-80.18
O=C([O-])C1=CC=CC(C(=O)NC2=CC=CC(C[NH+]3CCSCC3)=C2)=C1	REAL300004318723	0	45	0.0	-94.36	367.44	10.58	-83.78
O=C([O-])C1=CC=C(C(=O)NC2=CC=CC(C[NH+]3CCSCC3)=C2)S1	REAL300004318724	0	42	0.0	-76.10	361.99	9.74	-66.36
O=C([O-])C1=CC=CC(C(=O)NC2=CC=CC(C[NH+]3CCSCC3)=C2)=N1	REAL300004318725	0	44	0.0	-72.19	365.82	8.85	-63.34
O=C([O-])C1=CC=C(CCC(=O)NC2=CC=CC(C[NH+]3CCSCC3)=C2)C=C1	REAL300004318726	0	51	0.0	-87.33	413.80	12.06	-75.27
O=C([O-])C1=CC(C(=O)NC2=CC=CC(C[NH+]3CCSCC3)=C2)=CC=N1	REAL300004318727	0	44	0.0	-96.42	363.81	8.80	-87.62
O=C(C=CC1=CC=C(C(=O)[O-])C=C1)NC1=CC=CC(C[NH+]2CCSCC2)=C1	REAL300004318728	0	49	0.0	-87.16	402.22	11.77	-75.39
O=C([O-])C1=CC=C(C(=O)NC2=CC=CC(C[NH+]3CCSCC3)=C2)O1	REAL300004318729	0	42	0.0	-72.23	354.15	8.97	-63.26
O=C([O-])C1=CC=CC=C1CCC(=O)NC1=CC=CC(C[NH+]2CCSCC2)=C1	REAL300004318730	0	51	0.0	-83.11	404.71	11.80	-71.31
O=C([O-])C1=CC(CC(=O)NC2=CC=CC(C[NH+]3CCSCC3)=C2)=CC=C1	REAL300004318731	0	48	0.0	-94.64	392.40	11.24	-83.40
O=C([O-])C1(C(=O)NC2=CC=CC(C[NH+]3CCSCC3)=C2)CC1	REAL300004318732	0	42	0.0	-68.62	340.55	9.10	-59.52
O=C([O-])C1(C(=O)NC2=CC=CC(C[NH+]3CCSCC3)=C2)CC1	REAL300004318733	0	42	0.0	-68.62	340.55	9.10	-59.52
O=C([O-])C1CCCC(C(=O)NC2=CC=CC(C[NH+]3CCSCC3)=C2)C1	REAL300004318734	0	51	0.0	-91.98	387.24	10.66	-81.32
O=C([O-])C1=CC=C(C(=O)NC2=CC=CC(C[NH+]3CCSCC3)=C2)C=N1	REAL300004318735	0	44	0.0	-83.20	363.60	8.79	-74.41
O=C([O-])C1=CC=C(C(=O)NC2=CC=CC(C[NH+]3CCSCC3)=C2)N=C1	REAL300004318736	0	44	0.0	-73.51	365.09	8.84	-64.67
CC(C)(CC(=O)[O-])CC(=O)NC1=CC=CC(C[NH+]2CCSCC2)=C1	REAL300004318737	0	50	0.0	-82.36	376.89	10.00	-72.36
O=C([O-])C1=CC=C(C(=O)NC2=CC=CC(C[NH+]3CCSCC3)=C2)C(F)=C1	REAL300004318738	0	45	0.0	-83.03	372.22	10.64	-72.39
O=C([O-])C1=CN=C(C(=O)NC2=CC=CC(C[NH+]3CCSCC3)=C2)C=N1	REAL300004318739	0	43	0.0	-75.70	360.68	6.99	-68.71
O=C([O-])[C@H]1CC[C@H](C(=O)NC2=CC=CC(C[NH+]3CCSCC3)=C2)CC1	REAL300004318740	0	51	0.0	-82.23	393.62	10.80	-71.43
O=C([O-])C1CCC(C(=O)NC2=CC=CC(C[NH+]3CCSCC3)=C2)CC1	REAL300004318741	0	51	0.0	-83.16	394.10	10.80	-72.36
O=C([O-])C1=CC=C(CC(=O)NC2=CC=CC(C[NH+]3CCSCC3)=C2)C=C1	REAL300004318742	0	48	0.0	-94.57	392.39	11.25	-83.32
O=C([O-])C1=CN(CC(=O)NC2=CC=CC(C[NH+]3CCSCC3)=C2)N=N1	REAL300004318743	0	44	0.0	-96.93	369.28	7.25	-89.68
CC1=NC(C(=O)NC2=CC=CC(C[NH+]3CCSCC3)=C2)=CC=C1C(=O)[O-]	REAL300004318744	0	47	0.0	-73.38	380.88	9.35	-64.03
O=C([O-])C1=CC=C(C(=O)NC2=CC=CC(C[NH+]3CCSCC3)=C2)C=C1	REAL300004318745	0	45	0.0	-82.63	367.70	10.57	-72.06
O=C([O-])[C@@H]1CC[C@H](C(=O)NC2=CC=CC(C[NH+]3CCSCC3)=C2)C1	REAL300004318746	0	48	0.0	-88.88	374.77	10.16	-78.72
O=C([O-])CC1=CC=CC(C(=O)NC2=CC=CC(C[NH+]3CCSCC3)=C2)=C1	REAL300004318747	0	48	0.0	-88.87	389.92	11.34	-77.53
O=C([O-])CC1=C(C(=O)NC2=CC=CC(C[NH+]3CCSCC3)=C2)C=CO1	REAL300004318748	0	45	0.0	-90.28	370.19	9.50	-80.78
CC1=COC(CC(=O)[O-])=C1C(=O)NC1=CC=CC(C[NH+]2CCSCC2)=C1	REAL300004318749	0	48	0.0	-84.02	397.01	10.10	-73.92
O=C([O-])C1=CC=NC(C(=O)NC2=CC=CC(C[NH+]3CCSCC3)=C2)=C1	REAL300004318750	0	44	0.0	-81.38	365.30	8.86	-72.52
O=C([O-])C12CC(C(=O)NC3=CC=CC(C[NH+]4CCSCC4)=C3)(C1)C2	REAL300004318751	0	46	0.0	-71.18	371.15	10.13	-61.05
O=C([O-])C1(C(=O)NC2=CC=CC(C[NH+]3CCSCC3)=C2)CCC1	REAL300004318752	0	45	0.0	-64.09	354.28	9.49	-54.60
CC(C)(C(=O)[O-])C(=O)NC1=CC=CC(C[NH+]2CCSCC2)=C1	REAL300004318753	0	44	0.0	-86.65	347.51	9.70	-76.95
O=C([O-])C1CCC(CC(=O)NC2=CC=CC(C[NH+]3CCSCC3)=C2)CC1	REAL300004318754	0	54	0.0	-88.97	412.53	11.50	-77.47
O=C([O-])C12CCC(C(=O)NC3=CC=CC(C[NH+]4CCSCC4)=C3)(CC1)C2	REAL300004318755	0	52	0.0	-90.36	401.39	10.97	-79.39
O=C([O-])C12CCC(C(=O)NC3=CC=CC(C[NH+]4CCSCC4)=C3)(CC1)CC2	REAL300004318756	0	55	0.0	-83.95	411.32	11.47	-72.48
CC(C)(CC(=O)[O-])CC(=O)NC1=CC=CC(C[NH+]2CCSCC2)=C1	REAL300004318757	0	50	0.0	-82.36	376.89	10.00	-72.36
O=C([O-])CCCC(=O)NC1=CC=CC(C[NH+]2CCSCC2)=C1	REAL300004318758	0	44	0.0	-86.38	354.53	9.18	-77.20
CC(CC(=O)[O-])CC(=O)NC1=CC=CC(C[NH+]2CCSCC2)=C1	REAL300004318759	0	47	0.0	-84.67	367.14	9.62	-75.05
O=C([O-])C1=C2N=CC=C(C(=O)NC3=CC=CC(C[NH+]4CCSCC4)=C3)N2N=C1	REAL300004318760	0	47	0.0	-84.56	389.57	9.87	-74.69
O=C([O-])C1=CC(C(=O)NC2=CC=CC(C[NH+]3CCSCC3)=C2)=NO1	REAL300004318761	0	41	0.0	-72.17	348.57	8.14	-64.03
O=C([O-])C1(C(=O)NC2=CC=CC(C[NH+]3CCSCC3)=C2)CCCC1	REAL300004318762	0	48	0.0	-59.35	369.49	10.15	-49.20
CC1=C(C(=O)NC2=CC=CC(C[NH+]3CCSCC3)=C2)C=C(C(=O)[O-])O1	REAL300004318763	0	45	0.0	-75.84	370.57	9.74	-66.10
CC1=C(C(=O)[O-])OC(C(=O)NC2=CC=CC(C[NH+]3CCSCC3)=C2)=C1	REAL300004318764	0	45	0.0	-72.53	372.03	9.55	-62.98
O=C([O-])C1=CN(CC(=O)NC2=CC=CC(C[NH+]3CCSCC3)=C2)N=C1	REAL300004318765	0	45	0.0	-93.02	374.44	8.73	-84.29
O=C([O-])C=CC1=CC=C(C(=O)NC2=CC=CC(C[NH+]3CCSCC3)=C2)O1	REAL300004318766	0	46	0.0	-75.58	387.27	10.15	-65.43
O=C([O-])C1(C(=O)NC2=CC=CC(C[NH+]3CCSCC3)=C2)CC2(CCC2)C1	REAL300004318767	0	52	0.0	-64.15	398.83	11.26	-52.89
O=C([O-])COC1=CC=C(C(=O)NC2=CC=CC(C[NH+]3CCSCC3)=C2)C=C1	REAL300004318768	0	49	0.0	-82.24	398.71	10.85	-71.39
O=C([O-])CSCCC(=O)NC1=CC=CC(C[NH+]2CCSCC2)=C1	REAL300004318769	0	45	0.0	-80.13	377.55	9.76	-70.37
O=C([O-])C1=CC=C(C(=O)NC2=CC=CC(C[NH+]3CCSCC3)=C2)N=C1	REAL300004318770	0	44	0.0	-73.51	365.09	8.84	-64.67
O=C([O-])COCC(=O)NC1=CC=CC(C[NH+]2CCSCC2)=C1	REAL300004318771	0	42	0.0	-89.10	346.67	8.35	-80.75
CN1N=C(C(=O)[O-])C=C1C(=O)NC1=CC=CC(C[NH+]2CCSCC2)=C1	REAL300004318772	0	45	0.0	-93.52	367.74	8.42	-85.10
C[C@@H]1C[C@H](C(=O)NC2=CC=CC(C[NH+]3CCSCC3)=C2)O[C@H]1C(=O)[O-]	REAL300004318773	0	49	0.0	-90.91	389.66	10.01	-80.90
CC(C)(CCC(=O)[O-])C(=O)NC1=CC=CC(C[NH+]2CCSCC2)=C1	REAL300004318774	0	50	0.0	-87.12	385.72	10.12	-77.00
O=C([O-])CC1=CC=C(C(=O)NC2=CC=CC(C[NH+]3CCSCC3)=C2)C=C1	REAL300004318775	0	48	0.0	-81.75	389.91	11.34	-70.41
O=C([O-])C=CC1=CC=C(C(=O)NC2=CC=CC(C[NH+]3CCSCC3)=C2)C=C1	REAL300004318776	0	49	0.0	-83.97	399.78	11.88	-72.09
O=C(C=CC1=CC(C(=O)[O-])=CO1)NC1=CC=CC(C[NH+]2CCSCC2)=C1	REAL300004318777	0	46	0.0	-83.79	386.78	10.03	-73.76
O=C([O-])CCC1=CC=CC=C1C(=O)NC1=CC=CC(C[NH+]2CCSCC2)=C1	REAL300004318778	0	51	0.0	-93.34	402.43	12.10	-81.24
O=C([O-])C1=C(COCC(=O)NC2=CC=CC(C[NH+]3CCSCC3)=C2)OC=N1	REAL300004318779	0	48	0.0	-95.85	400.50	6.24	-89.61
O=C(C=CC1=CC=C(C(=O)[O-])O1)NC1=CC=CC(C[NH+]2CCSCC2)=C1	REAL300004318780	0	46	0.0	-79.72	388.30	10.39	-69.33
O=C([O-])[C@@H]1CC[C@H](C(=O)NC2=CC=CC(C[NH+]3CCSCC3)=C2)C1	REAL300004318781	0	48	0.0	-88.88	374.77	10.16	-78.72
CC1=CC=C(C(=O)NC2=CC=CC(C[NH+]3CCSCC3)=C2)C=C1C(=O)[O-]	REAL300004318782	0	48	0.0	-93.78	383.50	11.13	-82.65
O=C([O-])C1=CN=CC(C(=O)NC2=CC=CC(C[NH+]3CCSCC3)=C2)=C1	REAL300004318783	0	44	0.0	-85.91	362.60	8.79	-77.12
CC1=NC=C(C(=O)[O-])C=C1C(=O)NC1=CC=CC(C[NH+]2CCSCC2)=C1	REAL300004318784	0	47	0.0	-69.76	378.70	9.45	-60.31
O=C([O-])C1=NN(CC(=O)NC2=CC=CC(C[NH+]3CCSCC3)=C2)C=C1	REAL300004318785	0	45	0.0	-105.08	373.78	8.74	-96.34
O=C([O-])C1=NN(CCCC(=O)NC2=CC=CC(C[NH+]3CCSCC3)=C2)C=C1	REAL300004318786	0	51	0.0	-102.27	417.42	10.11	-92.16
O=C([O-])[C@@H]1CC[C@@H]1C(=O)NC1=CC=CC(C[NH+]2CCSCC2)=C1	REAL300004318787	0	45	0.0	-57.16	355.47	9.41	-47.75
O=C([O-])CC[C@@H]1CC[C@H](C(=O)NC2=CC=CC(C[NH+]3CCSCC3)=C2)O1	REAL300004318788	0	52	0.0	-75.63	411.47	10.40	-65.23
O=C(CC[C@@H]1C[C@H](C(=O)[O-])CO1)NC1=CC=CC(C[NH+]2CCSCC2)=C1	REAL300004318789	0	52	0.0	-72.28	410.53	9.37	-62.91
O=C([O-])[C@@H]1CC[C@@H]1C(=O)NC1=CC=CC(C[NH+]2CCSCC2)=C1	REAL300004318790	0	45	0.0	-57.16	355.47	9.41	-47.75
O=C([O-])[C@@H]1C[C@@H]1C(=O)NC1=CC=CC(C[NH+]2CCSCC2)=C1	REAL300004318791	0	42	0.0	-69.73	339.46	9.94	-59.79
CC1=C(C(=O)NC2=CC=CC(C[NH+]3CCSCC3)=C2)OC(C(=O)[O-])=C1	REAL300004318792	0	45	0.0	-72.29	371.95	9.65	-62.64
O=C([O-])[C@H]1C2C=CC(CC2)[C@H]1C(=O)NC1=CC=CC(C[NH+]2CCSCC2)=C1	REAL300004318793	0	53	0.0	-67.05	398.71	11.62	-55.43
CCC(C(=O)[O-])C(=O)NC1=CC=CC(C[NH+]2CCSCC2)=C1	REAL300004318794	0	44	0.0	-63.28	347.07	9.03	-54.25
CC(C)C(C(=O)[O-])C(=O)NC1=CC=CC(C[NH+]2CCSCC2)=C1	REAL300004318795	0	47	0.0	-71.66	368.21	9.59	-62.07
O=C([O-])[C@@H]1CCCC[C@@H]1C(=O)NC1=CC=CC(C[NH+]2CCSCC2)=C1	REAL300004318796	0	51	0.0	-80.68	381.32	11.21	-69.47
O=C([O-])[C@@H]1C[C@H]1C(=O)NC1=CC=CC(C[NH+]2CCSCC2)=C1	REAL300004318798	0	42	0.0	-69.70	344.09	9.10	-60.60
O=C([O-])C1(C(=O)NC2=CC=CC(C[NH+]3CCSCC3)=C2)CC1C1=CC=CC=C1	REAL300004318799	0	52	0.0	-63.48	409.48	12.55	-50.93
O=C([O-])C1CC12CC(C(=O)NC1=CC=CC(C[NH+]3CCSCC3)=C1)C2	REAL300004318800	0	49	0.0	-76.24	389.87	10.94	-65.30
O=C([O-])[C@H]1C[C@@H](C(=O)NC2=CC=CC(C[NH+]3CCSCC3)=C2)C1	REAL300004318801	0	45	0.0	-84.68	359.22	9.58	-75.10
CC(C)[C@@]1(C(=O)[O-])C[C@@H]1C(=O)NC1=CC=CC(C[NH+]2CCSCC2)=C1	REAL300004318802	0	51	0.0	-69.19	397.40	11.67	-57.52
CC1=CC=C(C(=O)[O-])C=C1C(=O)NC1=CC=CC(C[NH+]2CCSCC2)=C1	REAL300004318803	0	48	0.0	-72.17	383.78	11.25	-60.92
CC1(C(=O)[O-])CC(C(=O)NC2=CC=CC(C[NH+]3CCSCC3)=C2)C1	REAL300004318804	0	48	0.0	-76.56	376.88	9.99	-66.57
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O=C([O-])C1=NNC(C(=O)NC2=CC=CC(C[NH+]3CCSCC3)=C2)=C1	REAL300004318806	0	42	0.0	-87.84	351.60	6.99	-80.85
CC1=C(C(=O)[O-])C=NC=C1C(=O)NC1=CC=CC(C[NH+]2CCSCC2)=C1	REAL300004318807	0	47	0.0	-83.51	373.30	9.34	-74.17
CCCC(C(=O)[O-])C(=O)NC1=CC=CC(C[NH+]2CCSCC2)=C1	REAL300004318808	0	47	0.0	-63.45	368.57	9.79	-53.66
CC1=CC(C(=O)[O-])=CC=C1C(=O)NC1=CC=CC(C[NH+]2CCSCC2)=C1	REAL300004318809	0	48	0.0	-82.39	383.77	11.25	-71.14
O=C([O-])C1=CC=C(C(=O)NC2=CC=CC(C[NH+]3CCSCC3)=C2)C(Cl)=C1	REAL300004318810	0	45	0.0	-81.21	380.18	11.07	-70.14
O=C([O-])C1CC2(C1)CC(C(=O)NC1=CC=CC(C[NH+]3CCSCC3)=C1)C2	REAL300004318811	0	52	0.0	-84.51	408.63	11.44	-73.07
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CN1C(C(=O)[O-])=CC=C1C(=O)NC1=CC=CC(C[NH+]2CCSCC2)=C1	REAL300004318813	0	46	0.0	-83.71	370.05	9.78	-73.93
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CC1=C(C(=O)[O-])C(C(=O)NC2=CC=CC(C[NH+]3CCSCC3)=C2)=NN1	REAL300004318816	0	45	0.0	-88.90	365.63	8.42	-80.48
O=C([O-])CC1(CC(=O)NC2=CC=CC(C[NH+]3CCSCC3)=C2)CC1	REAL300004318817	0	48	0.0	-80.25	378.10	10.34	-69.91
O=C([O-])C1C(F)(F)C12CC(C(=O)NC1=CC=CC(C[NH+]3CCSCC3)=C1)C2	REAL300004318818	0	49	0.0	-88.50	397.32	11.68	-76.82
O=C([O-])C1=NC(C(=O)NC2=CC=CC(C[NH+]3CCSCC3)=C2)=CS1	REAL300004318819	0	41	0.0	-69.08	357.09	7.73	-61.35
COC(C(=O)[O-])C(=O)NC1=CC=CC(C[NH+]2CCSCC2)=C1	REAL300004318820	0	42	0.0	-68.09	342.86	8.21	-59.88
C[C@]1(C(=O)NC2=CC=CC(C[NH+]3CCSCC3)=C2)C[C@H]1C(=O)[O-]	REAL300004318821	0	45	0.0	-71.43	361.47	9.75	-61.68
CC1=C(C(=O)NC2=CC=CC(C[NH+]3CCSCC3)=C2)C=C(C(=O)[O-])S1	REAL300004318822	0	45	0.0	-73.15	376.96	10.42	-62.73
CC1=C(C(=O)[O-])C=CC(F)=C1C(=O)NC1=CC=CC(C[NH+]2CCSCC2)=C1	REAL300004318823	0	48	0.0	-75.14	395.70	10.98	-64.16
O=C([O-])C1=NC=CC=C1CCC(=O)NC1=CC=CC(C[NH+]2CCSCC2)=C1	REAL300004318824	0	50	0.0	-83.35	401.21	10.05	-73.30
O=C([O-])C12CC(C(=O)NC3=CC=CC(C[NH+]4CCSCC4)=C3)(C1)OC2	REAL300004318825	0	47	0.0	-76.99	378.02	8.14	-68.85
CC(C(=O)[O-])C(=O)NC1=CC=CC(C[NH+]2CCSCC2)=C1	REAL300004318826	0	41	0.0	-84.74	328.59	9.13	-75.61
O=C(/C=C/C1=CC=C(C(=O)[O-])C=C1)NC1=CC=CC(C[NH+]2CCSCC2)=C1	REAL300004318827	0	49	0.0	-86.44	402.19	11.77	-74.67
CC1CC1(C(=O)[O-])C(=O)NC1=CC=CC(C[NH+]2CCSCC2)=C1	REAL300004318828	0	45	0.0	-68.48	358.69	9.72	-58.76
O=C([O-])C1(C(=O)NC2=CC=CC(C[NH+]3CCSCC3)=C2)CC2(CCC2)C1	REAL300004318829	0	52	0.0	-64.15	398.83	11.26	-52.89
CN1N=CC(C(=O)[O-])=C1C(=O)NC1=CC=CC(C[NH+]2CCSCC2)=C1	REAL300004318830	0	45	0.0	-93.54	361.75	9.17	-84.37
O=C([O-])C1=COC2=C1NC(C(=O)NC1=CC=CC(C[NH+]3CCSCC3)=C1)=C2	REAL300004318831	0	46	0.0	-75.64	384.24	8.73	-66.91
CC1=C(C(=O)[O-])C=CC=C1C(=O)NC1=CC=CC(C[NH+]2CCSCC2)=C1	REAL300004318832	0	48	0.0	-88.97	378.50	11.12	-77.85
O=C([O-])C1=CC=C(C=CC(=O)NC2=CC=CC(C[NH+]3CCSCC3)=C2)C=N1	REAL300004318833	0	48	0.0	-87.81	397.97	9.99	-77.82
C=C1CCC1(C(=O)[O-])C(=O)NC1=CC=CC(C[NH+]2CCSCC2)=C1	REAL300004318834	0	46	0.0	-72.53	369.75	9.86	-62.67
O=C([O-])C1=CSC(C(=O)NC2=CC=CC(C[NH+]3CCSCC3)=C2)=C1	REAL300004318835	0	42	0.0	-87.45	360.92	9.59	-77.86
O=C([O-])[C@H]1[C@@H]2CC[C@@H](O2)[C@H]1C(=O)NC1=CC=CC(C[NH+]2CCSCC2)=C1	REAL300004318836	0	50	0.0	-85.44	387.89	8.75	-76.69
CC(C)[C@]1(C(=O)NC2=CC=CC(C[NH+]3CCSCC3)=C2)C[C@H]1C(=O)[O-]	REAL300004318837	0	51	0.0	-69.92	397.65	10.58	-59.34
CC1=CC(C(=O)[O-])=CC=C1CC(=O)NC1=CC=CC(C[NH+]2CCSCC2)=C1	REAL300004318838	0	51	0.0	-95.06	409.09	11.72	-83.34
O=C([O-])C1=CSC(CC(=O)NC2=CC=CC(C[NH+]3CCSCC3)=C2)=C1	REAL300004318839	0	45	0.0	-89.09	383.92	10.39	-78.70
O=C([O-])C1=CC=C(CC(=O)NC2=CC=CC(C[NH+]3CCSCC3)=C2)C=C1F	REAL300004318840	0	48	0.0	-97.10	396.94	11.29	-85.81
CC1(C)[C@H](C(=O)[O-])[C@@H]1C(=O)NC1=CC=CC(C[NH+]2CCSCC2)=C1	REAL300004318841	0	48	0.0	-84.68	374.35	10.12	-74.56
O=C([O-])C12CCC(C(=O)NC3=CC=CC(C[NH+]4CCSCC4)=C3)(CC1)CC2	REAL300004318842	0	55	0.0	-83.95	411.32	11.47	-72.48
CC1=CC(N2CCSCC2)=CC=C1NC(=O)C[N@@H+]1CCCC(C(=O)[O-])C1	REAL300004318919	0	53	0.0	-48.58	395.70	8.85	-39.73
CC1=CC(N2CCSCC2)=CC=C1NC(=O)C[N@H+]1CCCC(C(=O)[O-])C1	REAL300004318919	1	53	0.0	-50.60	394.80	9.31	-41.29
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O=C([O-])C1(C(=O)NC2=CC=C(CC[NH+]3CCSCC3)C=C2)CC1	REAL300004318975	0	45	0.0	-72.90	363.36	9.98	-62.92
O=C([O-])C1(C(=O)NC2=CC=C(CC[NH+]3CCSCC3)C=C2)CC1	REAL300004318976	0	45	0.0	-72.90	363.36	9.98	-62.92
O=C([O-])C1CCCC(C(=O)NC2=CC=C(CC[NH+]3CCSCC3)C=C2)C1	REAL300004318977	0	54	0.0	-89.35	409.90	11.51	-77.84
O=C([O-])C1=CC=C(C(=O)NC2=CC=C(CC[NH+]3CCSCC3)C=C2)C=N1	REAL300004318978	0	47	0.0	-82.17	386.39	9.66	-72.51
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CC(C)(CC(=O)[O-])CC(=O)NC1=CC=C(CC[NH+]2CCSCC2)C=C1	REAL300004318980	0	53	0.0	-80.73	399.68	10.87	-69.86
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O=C([O-])[C@H]1CC[C@H](C(=O)NC2=CC=C(CC[NH+]3CCSCC3)C=C2)CC1	REAL300004318983	0	54	0.0	-82.21	416.44	11.67	-70.54
O=C([O-])C1CCC(C(=O)NC2=CC=C(CC[NH+]3CCSCC3)C=C2)CC1	REAL300004318984	0	54	0.0	-82.19	416.44	11.67	-70.52
O=C([O-])C1=CC=C(CC(=O)NC2=CC=C(CC[NH+]3CCSCC3)C=C2)C=C1	REAL300004318985	0	51	0.0	-91.13	415.19	12.13	-79.00
O=C([O-])C1=CN(CC(=O)NC2=CC=C(CC[NH+]3CCSCC3)C=C2)N=N1	REAL300004318986	0	47	0.0	-93.39	392.34	8.11	-85.28
CC1=NC(C(=O)NC2=CC=C(CC[NH+]3CCSCC3)C=C2)=CC=C1C(=O)[O-]	REAL300004318987	0	50	0.0	-74.93	403.95	10.24	-64.69
O=C([O-])C1=CC=C(C(=O)NC2=CC=C(CC[NH+]3CCSCC3)C=C2)C=C1	REAL300004318988	0	48	0.0	-82.32	390.26	11.46	-70.86
O=C([O-])[C@@H]1CC[C@H](C(=O)NC2=CC=C(CC[NH+]3CCSCC3)C=C2)C1	REAL300004318989	0	51	0.0	-87.62	398.41	11.03	-76.59
O=C([O-])CC1=CC=CC(C(=O)NC2=CC=C(CC[NH+]3CCSCC3)C=C2)=C1	REAL300004318990	0	51	0.0	-83.48	412.72	12.20	-71.28
O=C([O-])CC1=C(C(=O)NC2=CC=C(CC[NH+]3CCSCC3)C=C2)C=CO1	REAL300004318991	0	48	0.0	-87.28	393.00	10.37	-76.91
CC1=COC(CC(=O)[O-])=C1C(=O)NC1=CC=C(CC[NH+]2CCSCC2)C=C1	REAL300004318992	0	51	0.0	-75.70	419.83	10.98	-64.72
O=C([O-])C1=CC=NC(C(=O)NC2=CC=C(CC[NH+]3CCSCC3)C=C2)=C1	REAL300004318993	0	47	0.0	-80.28	388.11	9.73	-70.55
O=C([O-])C12CC(C(=O)NC3=CC=C(CC[NH+]4CCSCC4)C=C3)(C1)C2	REAL300004318994	0	49	0.0	-81.04	393.95	11.01	-70.03
O=C([O-])C1(C(=O)NC2=CC=C(CC[NH+]3CCSCC3)C=C2)CCC1	REAL300004318995	0	48	0.0	-73.19	377.55	10.50	-62.69
CC(C)(C(=O)[O-])C(=O)NC1=CC=C(CC[NH+]2CCSCC2)C=C1	REAL300004318996	0	47	0.0	-86.53	370.32	10.58	-75.95
O=C([O-])C1CCC(CC(=O)NC2=CC=C(CC[NH+]3CCSCC3)C=C2)CC1	REAL300004318997	0	57	0.0	-84.84	435.05	12.40	-72.44
O=C([O-])C12CCC(C(=O)NC3=CC=C(CC[NH+]4CCSCC4)C=C3)(CC1)C2	REAL300004318998	0	55	0.0	-79.80	423.88	11.84	-67.96
CC(C)(CC(=O)[O-])CC(=O)NC1=CC=C(CC[NH+]2CCSCC2)C=C1	REAL300004318999	0	53	0.0	-80.73	399.68	10.87	-69.86
O=C([O-])CCCC(=O)NC1=CC=C(CC[NH+]2CCSCC2)C=C1	REAL300004319000	0	47	0.0	-84.77	377.32	10.05	-74.72
CC(CC(=O)[O-])CC(=O)NC1=CC=C(CC[NH+]2CCSCC2)C=C1	REAL300004319001	0	50	0.0	-83.20	389.93	10.49	-72.71
O=C([O-])C1=CC(C(=O)NC2=CC=C(CC[NH+]3CCSCC3)C=C2)=NO1	REAL300004319002	0	44	0.0	-73.37	371.38	9.01	-64.36
O=C([O-])C1(C(=O)NC2=CC=C(CC[NH+]3CCSCC3)C=C2)CCCC1	REAL300004319003	0	51	0.0	-76.15	394.71	11.04	-65.11
CC1=C(C(=O)NC2=CC=C(CC[NH+]3CCSCC3)C=C2)C=C(C(=O)[O-])O1	REAL300004319004	0	48	0.0	-78.23	393.38	10.60	-67.63
CC1=C(C(=O)[O-])OC(C(=O)NC2=CC=C(CC[NH+]3CCSCC3)C=C2)=C1	REAL300004319005	0	48	0.0	-76.17	394.87	10.42	-65.75
O=C([O-])C1=CN(CC(=O)NC2=CC=C(CC[NH+]3CCSCC3)C=C2)N=C1	REAL300004319006	0	48	0.0	-90.01	397.27	9.60	-80.41
O=C([O-])C=CC1=CC=C(C(=O)NC2=CC=C(CC[NH+]3CCSCC3)C=C2)O1	REAL300004319007	0	49	0.0	-78.66	410.06	11.02	-67.64
O=C([O-])C1(C(=O)NC2=CC=C(CC[NH+]3CCSCC3)C=C2)CC2(CCC2)C1	REAL300004319008	0	55	0.0	-72.91	421.21	12.08	-60.83
O=C([O-])CSCCC(=O)NC1=CC=C(CC[NH+]2CCSCC2)C=C1	REAL300004319009	0	48	0.0	-80.12	400.35	10.64	-69.48
O=C([O-])C1=CC=C(C(=O)NC2=CC=C(CC[NH+]3CCSCC3)C=C2)N=C1	REAL300004319010	0	47	0.0	-74.89	387.92	9.72	-65.17
O=C([O-])COCC(=O)NC1=CC=C(CC[NH+]2CCSCC2)C=C1	REAL300004319011	0	45	0.0	-87.38	369.45	9.22	-78.16
CN1N=C(C(=O)[O-])C=C1C(=O)NC1=CC=C(CC[NH+]2CCSCC2)C=C1	REAL300004319012	0	48	0.0	-82.83	392.95	9.11	-73.72
C[C@@H]1C[C@H](C(=O)NC2=CC=C(CC[NH+]3CCSCC3)C=C2)O[C@H]1C(=O)[O-]	REAL300004319013	0	52	0.0	-87.55	412.52	10.87	-76.68
CC(C)(CCC(=O)[O-])C(=O)NC1=CC=C(CC[NH+]2CCSCC2)C=C1	REAL300004319014	0	53	0.0	-85.99	408.53	10.99	-75.00
O=C([O-])CC1=CC=C(C(=O)NC2=CC=C(CC[NH+]3CCSCC3)C=C2)C=C1	REAL300004319015	0	51	0.0	-79.07	412.71	12.21	-66.86
O=C([O-])C=CC1=CC=C(C(=O)NC2=CC=C(CC[NH+]3CCSCC3)C=C2)C=C1	REAL300004319016	0	52	0.0	-82.95	422.60	12.74	-70.21
O=C(C=CC1=CC(C(=O)[O-])=CO1)NC1=CC=C(CC[NH+]2CCSCC2)C=C1	REAL300004319017	0	49	0.0	-82.37	409.29	10.91	-71.46
O=C([O-])CCC1=CC=CC=C1C(=O)NC1=CC=C(CC[NH+]2CCSCC2)C=C1	REAL300004319018	0	54	0.0	-86.84	424.94	12.94	-73.90
O=C(C=CC1=CC=C(C(=O)[O-])O1)NC1=CC=C(CC[NH+]2CCSCC2)C=C1	REAL300004319019	0	49	0.0	-80.75	411.11	11.26	-69.49
O=C([O-])[C@@H]1CC[C@H](C(=O)NC2=CC=C(CC[NH+]3CCSCC3)C=C2)C1	REAL300004319020	0	51	0.0	-87.62	398.41	11.03	-76.59
CC1=CC=C(C(=O)NC2=CC=C(CC[NH+]3CCSCC3)C=C2)C=C1C(=O)[O-]	REAL300004319021	0	51	0.0	-90.26	406.57	11.97	-78.29
O=C([O-])C1=CN=CC(C(=O)NC2=CC=C(CC[NH+]3CCSCC3)C=C2)=C1	REAL300004319022	0	47	0.0	-81.57	385.69	9.64	-71.93
CC1=NC=C(C(=O)[O-])C=C1C(=O)NC1=CC=C(CC[NH+]2CCSCC2)C=C1	REAL300004319023	0	50	0.0	-73.55	401.50	10.32	-63.23
O=C([O-])C1=NN(CC(=O)NC2=CC=C(CC[NH+]3CCSCC3)C=C2)C=C1	REAL300004319024	0	48	0.0	-100.63	396.60	9.61	-91.02
O=C([O-])[C@@H]1CC[C@@H]1C(=O)NC1=CC=C(CC[NH+]2CCSCC2)C=C1	REAL300004319025	0	48	0.0	-83.78	377.97	10.39	-73.39
O=C([O-])CC[C@@H]1CC[C@H](C(=O)NC2=CC=C(CC[NH+]3CCSCC3)C=C2)O1	REAL300004319026	0	55	0.0	-89.06	434.55	11.31	-77.75
O=C(CC[C@@H]1C[C@H](C(=O)[O-])CO1)NC1=CC=C(CC[NH+]2CCSCC2)C=C1	REAL300004319027	0	55	0.0	-82.25	433.05	10.25	-72.00
O=C([O-])[C@@H]1CC[C@@H]1C(=O)NC1=CC=C(CC[NH+]2CCSCC2)C=C1	REAL300004319028	0	48	0.0	-83.78	377.97	10.39	-73.39
O=C([O-])[C@@H]1C[C@@H]1C(=O)NC1=CC=C(CC[NH+]2CCSCC2)C=C1	REAL300004319029	0	45	0.0	-80.65	365.25	9.89	-70.76
CC1=C(C(=O)NC2=CC=C(CC[NH+]3CCSCC3)C=C2)OC(C(=O)[O-])=C1	REAL300004319030	0	48	0.0	-75.96	394.47	10.53	-65.43
CCC(C(=O)[O-])C(=O)NC1=CC=C(CC[NH+]2CCSCC2)C=C1	REAL300004319031	0	47	0.0	-74.81	375.20	9.87	-64.94
CC(C)C(C(=O)[O-])C(=O)NC1=CC=C(CC[NH+]2CCSCC2)C=C1	REAL300004319032	0	50	0.0	-72.24	385.48	10.48	-61.76
O=C([O-])[C@@H]1CCCC[C@@H]1C(=O)NC1=CC=C(CC[NH+]2CCSCC2)C=C1	REAL300004319033	0	54	0.0	-88.20	406.35	11.91	-76.29
O=C([O-])C1CCCN(CC(=O)NC2=CC=C(CC[NH+]3CCSCC3)C=C2)C1	REAL300004319034	1	56	0.0	-79.65	429.43	9.49	-70.16
O=C([O-])[C@@H]1C[C@H]1C(=O)NC1=CC=C(CC[NH+]2CCSCC2)C=C1	REAL300004319035	0	45	0.0	-80.39	366.88	9.97	-70.42
O=C([O-])C1CC12CC(C(=O)NC1=CC=C(CC[NH+]3CCSCC3)C=C1)C2	REAL300004319036	0	52	0.0	-83.21	411.59	11.78	-71.43
O=C([O-])[C@H]1C[C@@H](C(=O)NC2=CC=C(CC[NH+]3CCSCC3)C=C2)C1	REAL300004319037	0	48	0.0	-84.62	382.61	10.45	-74.17
CC(C)[C@@]1(C(=O)[O-])C[C@@H]1C(=O)NC1=CC=C(CC[NH+]2CCSCC2)C=C1	REAL300004319038	0	54	0.0	-90.62	419.95	12.54	-78.08
CC1=CC=C(C(=O)[O-])C=C1C(=O)NC1=CC=C(CC[NH+]2CCSCC2)C=C1	REAL300004319039	0	51	0.0	-76.93	406.08	12.14	-64.79
CC1(C(=O)[O-])CC(C(=O)NC2=CC=C(CC[NH+]3CCSCC3)C=C2)C1	REAL300004319040	0	51	0.0	-77.35	399.69	10.86	-66.49
O=C([O-])C1=C(C(=O)NC2=CC=C(CC[NH+]3CCSCC3)C=C2)C=CS1	REAL300004319041	0	45	0.0	-87.94	377.61	11.31	-76.63
O=C([O-])C1=NNC(C(=O)NC2=CC=C(CC[NH+]3CCSCC3)C=C2)=C1	REAL300004319042	0	45	0.0	-84.96	374.39	7.87	-77.09
O=C([O-])C1=CC(C(=O)NC2=CC=C(CC[NH+]3CCSCC3)C=C2)=NN1	REAL300004319042	1	45	0.0	-75.35	375.59	7.81	-67.54
CC1=C(C(=O)[O-])C=NC=C1C(=O)NC1=CC=C(CC[NH+]2CCSCC2)C=C1	REAL300004319043	0	50	0.0	-80.54	395.92	10.23	-70.31
CCCC(C(=O)[O-])C(=O)NC1=CC=C(CC[NH+]2CCSCC2)C=C1	REAL300004319044	0	50	0.0	-72.24	391.39	10.66	-61.58
CC1=CC(C(=O)[O-])=CC=C1C(=O)NC1=CC=C(CC[NH+]2CCSCC2)C=C1	REAL300004319045	0	51	0.0	-81.53	406.60	12.12	-69.41
O=C([O-])C1CC2(C1)CC(C(=O)NC1=CC=C(CC[NH+]3CCSCC3)C=C1)C2	REAL300004319046	0	55	0.0	-83.68	431.21	12.32	-71.36
CN1C(C(=O)[O-])=CC=C1C(=O)NC1=CC=C(CC[NH+]2CCSCC2)C=C1	REAL300004319047	0	49	0.0	-82.22	393.16	10.67	-71.55
O=C([O-])C1(C(=O)NC2=CC=C(CC[NH+]3CCSCC3)C=C2)CC=CC1	REAL300004319048	0	49	0.0	-74.77	386.94	10.94	-63.83
O=C([O-])CCC1=CC=C(C(=O)NC2=CC=C(CC[NH+]3CCSCC3)C=C2)C=C1	REAL300004319049	0	54	0.0	-80.47	434.11	13.02	-67.45
CC1=C(C(=O)[O-])C(C(=O)NC2=CC=C(CC[NH+]3CCSCC3)C=C2)=NN1	REAL300004319050	0	48	0.0	-86.46	388.41	9.30	-77.16
O=C([O-])CC1(CC(=O)NC2=CC=C(CC[NH+]3CCSCC3)C=C2)CC1	REAL300004319051	0	51	0.0	-75.52	401.58	11.21	-64.31
O=C([O-])C1=NC(C(=O)NC2=CC=C(CC[NH+]3CCSCC3)C=C2)=CS1	REAL300004319052	0	44	0.0	-74.60	380.20	8.59	-66.01
COC(C(=O)[O-])C(=O)NC1=CC=C(CC[NH+]2CCSCC2)C=C1	REAL300004319053	0	45	0.0	-76.38	366.32	9.05	-67.33
C[C@]1(C(=O)NC2=CC=C(CC[NH+]3CCSCC3)C=C2)C[C@H]1C(=O)[O-]	REAL300004319054	0	48	0.0	-89.27	379.87	11.42	-77.85
CC1=C(C(=O)NC2=CC=C(CC[NH+]3CCSCC3)C=C2)C=C(C(=O)[O-])S1	REAL300004319055	0	48	0.0	-76.62	399.50	11.31	-65.31
O=C([O-])C1=NC=CC=C1CCC(=O)NC1=CC=C(CC[NH+]2CCSCC2)C=C1	REAL300004319056	0	53	0.0	-87.36	424.10	10.91	-76.45
O=C([O-])C12CC(C(=O)NC3=CC=C(CC[NH+]4CCSCC4)C=C3)(C1)OC2	REAL300004319057	0	50	0.0	-77.22	400.25	9.03	-68.19
CC(C(=O)[O-])C(=O)NC1=CC=C(CC[NH+]2CCSCC2)C=C1	REAL300004319058	0	44	0.0	-84.84	351.40	10.01	-74.83
O=C(/C=C/C1=CC=C(C(=O)[O-])C=C1)NC1=CC=C(CC[NH+]2CCSCC2)C=C1	REAL300004319059	0	52	0.0	-85.90	424.74	12.65	-73.25
CC1CC1(C(=O)[O-])C(=O)NC1=CC=C(CC[NH+]2CCSCC2)C=C1	REAL300004319060	0	48	0.0	-72.15	376.63	10.70	-61.45
O=C([O-])C1(C(=O)NC2=CC=C(CC[NH+]3CCSCC3)C=C2)CC2(CCC2)C1	REAL300004319061	0	55	0.0	-72.91	421.21	12.08	-60.83
CN1N=CC(C(=O)[O-])=C1C(=O)NC1=CC=C(CC[NH+]2CCSCC2)C=C1	REAL300004319062	0	48	0.0	-82.49	396.38	8.88	-73.61
O=C([O-])C1=COC2=C1NC(C(=O)NC1=CC=C(CC[NH+]3CCSCC3)C=C1)=C2	REAL300004319063	0	49	0.0	-78.15	407.05	9.61	-68.54
CC1=C(C(=O)[O-])C=CC=C1C(=O)NC1=CC=C(CC[NH+]2CCSCC2)C=C1	REAL300004319064	0	51	0.0	-87.51	400.62	12.00	-75.51
O=C([O-])C1=CC=C(C=CC(=O)NC2=CC=C(CC[NH+]3CCSCC3)C=C2)C=N1	REAL300004319065	0	51	0.0	-87.13	420.80	10.86	-76.27
C=C1CCC1(C(=O)[O-])C(=O)NC1=CC=C(CC[NH+]2CCSCC2)C=C1	REAL300004319066	0	49	0.0	-74.34	390.52	10.88	-63.46
O=C([O-])C1=CSC(C(=O)NC2=CC=C(CC[NH+]3CCSCC3)C=C2)=C1	REAL300004319067	0	45	0.0	-85.14	383.73	10.47	-74.67
O=C([O-])[C@H]1[C@@H]2CC[C@@H](O2)[C@H]1C(=O)NC1=CC=C(CC[NH+]2CCSCC2)C=C1	REAL300004319068	0	53	0.0	-80.19	409.19	9.81	-70.38
CC(C)[C@]1(C(=O)NC2=CC=C(CC[NH+]3CCSCC3)C=C2)C[C@H]1C(=O)[O-]	REAL300004319069	0	54	0.0	-87.20	417.55	11.73	-75.47
CC1=CC(C(=O)[O-])=CC=C1CC(=O)NC1=CC=C(CC[NH+]2CCSCC2)C=C1	REAL300004319070	0	54	0.0	-92.09	431.89	12.59	-79.50
O=C([O-])C1=CSC(CC(=O)NC2=CC=C(CC[NH+]3CCSCC3)C=C2)=C1	REAL300004319071	0	48	0.0	-89.24	406.74	11.26	-77.98
CC1(C)[C@H](C(=O)[O-])[C@@H]1C(=O)NC1=CC=C(CC[NH+]2CCSCC2)C=C1	REAL300004319072	0	51	0.0	-81.07	397.33	10.99	-70.08
CC1=CC(C[NH+]2CCSCC2)=CC=C1NC(=O)C1=CC=C(C(=O)[O-])C=C1	REAL300004319073	0	48	0.0	-79.51	385.22	11.43	-68.08
CC1=CC(C[NH+]2CCSCC2)=CC=C1NC(=O)C1=CC=CC(C(=O)[O-])=C1	REAL300004319074	0	48	0.0	-86.36	385.25	11.43	-74.93
CC1=CC(C[NH+]2CCSCC2)=CC=C1NC(=O)C1=CC=C(C(=O)[O-])S1	REAL300004319075	0	45	0.0	-75.30	379.51	10.60	-64.70
CC1=CC(C[NH+]2CCSCC2)=CC=C1NC(=O)C1=CC=CC(C(=O)[O-])=N1	REAL300004319076	0	47	0.0	-75.71	383.33	9.70	-66.01
CC1=CC(C[NH+]2CCSCC2)=CC=C1NC(=O)CCC1=CC=C(C(=O)[O-])C=C1	REAL300004319077	0	54	0.0	-83.65	432.29	12.96	-70.69
CC1=CC(C[NH+]2CCSCC2)=CC=C1NC(=O)C1=CC=NC(C(=O)[O-])=C1	REAL300004319078	0	47	0.0	-89.90	381.59	9.64	-80.26
CC1=CC(C[NH+]2CCSCC2)=CC=C1NC(=O)C=CC1=CC=C(C(=O)[O-])C=C1	REAL300004319079	0	52	0.0	-83.48	420.72	12.66	-70.82
CC1=CC(C[NH+]2CCSCC2)=CC=C1NC(=O)C1=CC=C(C(=O)[O-])O1	REAL300004319080	0	45	0.0	-73.15	371.63	9.83	-63.32
CC1=CC(C[NH+]2CCSCC2)=CC=C1NC(=O)CCC1=CC=CC=C1C(=O)[O-]	REAL300004319081	0	54	0.0	-78.24	422.55	12.68	-65.56
CC1=CC(C[NH+]2CCSCC2)=CC=C1NC(=O)CC1=CC=CC(C(=O)[O-])=C1	REAL300004319082	0	51	0.0	-86.84	410.89	12.13	-74.71
CC1=CC(C[NH+]2CCSCC2)=CC=C1NC(=O)C1CCCC(C(=O)[O-])C1	REAL300004319083	0	54	0.0	-83.82	404.10	11.47	-72.35
CC1=CC(C[NH+]2CCSCC2)=CC=C1NC(=O)C1=CC=C(C(=O)[O-])N=C1	REAL300004319084	0	47	0.0	-80.07	382.09	9.69	-70.38
CC1=CC(C[NH+]2CCSCC2)=CC=C1NC(=O)C1=CC=C(C(=O)[O-])C=N1	REAL300004319085	0	47	0.0	-72.68	382.61	9.69	-62.99
CC1=CC(C[NH+]2CCSCC2)=CC=C1NC(=O)CC(C)(C)CC(=O)[O-]	REAL300004319086	0	53	0.0	-77.38	395.38	10.90	-66.48
CC1=CC(C[NH+]2CCSCC2)=CC=C1NC(=O)C1=CC=C(C(=O)[O-])C=C1F	REAL300004319087	0	48	0.0	-78.30	389.73	11.50	-66.80
CC1=CC(C[NH+]2CCSCC2)=CC=C1NC(=O)C1=CN=C(C(=O)[O-])C=N1	REAL300004319088	0	46	0.0	-74.40	378.22	7.84	-66.56
CC1=CC(C[NH+]2CCSCC2)=CC=C1NC(=O)[C@H]1CC[C@H](C(=O)[O-])CC1	REAL300004319089	0	54	0.0	-77.71	410.29	11.63	-66.08
CC1=CC(C[NH+]2CCSCC2)=CC=C1NC(=O)C1CCC(C(=O)[O-])CC1	REAL300004319090	0	54	0.0	-78.51	411.15	11.65	-66.86
CC1=CC(C[NH+]2CCSCC2)=CC=C1NC(=O)CC1=CC=C(C(=O)[O-])C=C1	REAL300004319091	0	51	0.0	-87.75	410.89	12.15	-75.60
CC1=CC(C[NH+]2CCSCC2)=CC=C1NC(=O)CN1C=C(C(=O)[O-])N=N1	REAL300004319092	0	47	0.0	-88.93	388.04	8.14	-80.79
CC1=CC(C[NH+]2CCSCC2)=CC=C1NC(=O)C1=CC=C(C(=O)[O-])C(C)=N1	REAL300004319093	0	50	0.0	-72.37	399.48	10.25	-62.12
CC1=CC(C[NH+]2CCSCC2)=CC=C1NC(=O)C1=CC=C(C(=O)[O-])C=C1	REAL300004319094	0	48	0.0	-79.51	385.22	11.43	-68.08
CC1=CC(C[NH+]2CCSCC2)=CC=C1NC(=O)[C@H]1CC[C@@H](C(=O)[O-])C1	REAL300004319095	0	51	0.0	-82.14	393.59	11.06	-71.08
CC1=CC(C[NH+]2CCSCC2)=CC=C1NC(=O)C1=CC=CC(CC(=O)[O-])=C1	REAL300004319096	0	51	0.0	-81.59	407.44	12.20	-69.39
CC1=CC(C[NH+]2CCSCC2)=CC=C1NC(=O)C1=C(CC(=O)[O-])OC=C1	REAL300004319097	0	48	0.0	-80.36	387.67	10.34	-70.02
CC1=COC(CC(=O)[O-])=C1C(=O)NC1=CC=C(C[NH+]2CCSCC2)C=C1C	REAL300004319098	0	51	0.0	-71.89	414.50	10.97	-60.92
CC1=CC(C[NH+]2CCSCC2)=CC=C1NC(=O)C1=CC(C(=O)[O-])=CC=N1	REAL300004319099	0	47	0.0	-77.51	382.80	9.71	-67.80
CC1=CC(C[NH+]2CCSCC2)=CC=C1NC(=O)CC1CCC(C(=O)[O-])CC1	REAL300004319100	0	57	0.0	-76.35	422.68	12.14	-64.21
CC1=CC(C[NH+]2CCSCC2)=CC=C1NC(=O)CC(C)(C)CC(=O)[O-]	REAL300004319101	0	53	0.0	-77.38	395.38	10.90	-66.48
CC1=CC(C[NH+]2CCSCC2)=CC=C1NC(=O)CCCC(=O)[O-]	REAL300004319102	0	47	0.0	-80.97	373.03	10.08	-70.89
CC1=CC(C[NH+]2CCSCC2)=CC=C1NC(=O)CC(C)CC(=O)[O-]	REAL300004319103	0	50	0.0	-79.66	385.63	10.53	-69.13
CC1=CC(C[NH+]2CCSCC2)=CC=C1NC(=O)C1=NOC(C(=O)[O-])=C1	REAL300004319104	0	44	0.0	-70.44	366.07	8.99	-61.45
CC1=C(C(=O)NC2=CC=C(C[NH+]3CCSCC3)C=C2C)C=C(C(=O)[O-])O1	REAL300004319105	0	48	0.0	-76.16	389.39	10.62	-65.54
CC1=C(C(=O)[O-])OC(C(=O)NC2=CC=C(C[NH+]3CCSCC3)C=C2C)=C1	REAL300004319106	0	48	0.0	-73.94	389.86	10.38	-63.56
CC1=CC(C[NH+]2CCSCC2)=CC=C1NC(=O)CN1C=C(C(=O)[O-])C=N1	REAL300004319107	0	48	0.0	-85.72	392.96	9.63	-76.09
CC1=CC(C[NH+]2CCSCC2)=CC=C1NC(=O)C1=CC=C(C=CC(=O)[O-])O1	REAL300004319108	0	49	0.0	-76.17	404.75	11.02	-65.15
CC1=CC(C[NH+]2CCSCC2)=CC=C1NC(=O)CCSCC(=O)[O-]	REAL300004319109	0	48	0.0	-76.90	396.06	10.66	-66.24
CC1=CC(C[NH+]2CCSCC2)=CC=C1NC(=O)C1=CC=C(C(=O)[O-])C=N1	REAL300004319110	0	47	0.0	-72.68	382.61	9.69	-62.99
CC1=CC(C[NH+]2CCSCC2)=CC=C1NC(=O)COCC(=O)[O-]	REAL300004319111	0	45	0.0	-83.34	365.16	9.24	-74.10
CC1=CC(C[NH+]2CCSCC2)=CC=C1NC(=O)C1=CC(C(=O)[O-])=NN1C	REAL300004319112	0	48	0.0	-87.29	384.69	9.23	-78.06
CC1=CC(C[NH+]2CCSCC2)=CC=C1NC(=O)[C@H]1C[C@@H](C)[C@H](C(=O)[O-])O1	REAL300004319113	0	52	0.0	-83.67	407.47	10.82	-72.85
CC1=CC(C[NH+]2CCSCC2)=CC=C1NC(=O)C1=CC=C(CC(=O)[O-])C=C1	REAL300004319114	0	51	0.0	-77.19	407.41	12.21	-64.98
CC1=CC(C[NH+]2CCSCC2)=CC=C1NC(=O)C1=CC=C(C=CC(=O)[O-])C=C1	REAL300004319115	0	52	0.0	-81.21	418.29	12.76	-68.45
CC1=CC(C[NH+]2CCSCC2)=CC=C1NC(=O)C=CC1=CC(C(=O)[O-])=CO1	REAL300004319116	0	49	0.0	-79.76	405.27	10.94	-68.82
CC1=CC(C[NH+]2CCSCC2)=CC=C1NC(=O)C=CC1=CC=C(C(=O)[O-])O1	REAL300004319117	0	49	0.0	-78.52	406.80	11.28	-67.24
CC1=CC(C[NH+]2CCSCC2)=CC=C1NC(=O)[C@H]1CC[C@@H](C(=O)[O-])C1	REAL300004319118	0	51	0.0	-82.14	393.59	11.06	-71.08
CC1=CC=C(C(=O)NC2=CC=C(C[NH+]3CCSCC3)C=C2C)C=C1C(=O)[O-]	REAL300004319119	0	51	0.0	-85.90	401.81	12.00	-73.90
CC1=CC(C[NH+]2CCSCC2)=CC=C1NC(=O)C1=CN=CC(C(=O)[O-])=C1	REAL300004319120	0	47	0.0	-79.79	380.39	9.63	-70.16
CC1=CC(C[NH+]2CCSCC2)=CC=C1NC(=O)C1=CC(C(=O)[O-])=CN=C1C	REAL300004319121	0	50	0.0	-71.52	397.41	10.33	-61.19
CC1=CC(C[NH+]2CCSCC2)=CC=C1NC(=O)CN1C=CC(C(=O)[O-])=N1	REAL300004319122	0	48	0.0	-93.96	392.30	9.64	-84.32
CC1=CC(C[NH+]2CCSCC2)=CC=C1NC(=O)[C@H]1CC[C@H]1C(=O)[O-]	REAL300004319123	0	48	0.0	-68.26	371.03	10.45	-57.81
CC1=CC(C[NH+]2CCSCC2)=CC=C1NC(=O)[C@H]1CC[C@@H](CCC(=O)[O-])O1	REAL300004319124	0	55	0.0	-85.52	428.86	11.23	-74.29
CC1=CC(C[NH+]2CCSCC2)=CC=C1NC(=O)CC[C@@H]1C[C@H](C(=O)[O-])CO1	REAL300004319125	0	55	0.0	-77.81	427.42	10.23	-67.58
CC1=CC(C[NH+]2CCSCC2)=CC=C1NC(=O)[C@H]1CC[C@H]1C(=O)[O-]	REAL300004319126	0	48	0.0	-68.26	371.03	10.45	-57.81
CC1=CC(C[NH+]2CCSCC2)=CC=C1NC(=O)[C@H]1C[C@H]1C(=O)[O-]	REAL300004319127	0	45	0.0	-85.71	358.48	10.83	-74.88
CC1=C(C(=O)NC2=CC=C(C[NH+]3CCSCC3)C=C2C)OC(C(=O)[O-])=C1	REAL300004319128	0	48	0.0	-73.67	389.43	10.51	-63.16
CCC(C(=O)[O-])C(=O)NC1=CC=C(C[NH+]2CCSCC2)C=C1C	REAL300004319129	0	47	0.0	-68.52	365.13	9.92	-58.60
CC1=CC(C[NH+]2CCSCC2)=CC=C1NC(=O)C(C(=O)[O-])C(C)C	REAL300004319130	0	50	0.0	-71.59	386.22	10.44	-61.15
CC1=CC(C[NH+]2CCSCC2)=CC=C1NC(=O)[C@H]1CCCC[C@H]1C(=O)[O-]	REAL300004319131	0	54	0.0	-77.41	398.86	12.05	-65.36
CC1=CC(C[NH+]2CCSCC2)=CC=C1NC(=O)CN1CCCC(C(=O)[O-])C1	REAL300004319132	1	56	0.0	-76.82	424.44	9.46	-67.36
CC1=CC(C[NH+]2CCSCC2)=CC=C1NC(=O)[C@@H]1C[C@H]1C(=O)[O-]	REAL300004319133	0	45	0.0	-76.34	362.59	9.99	-66.35
CC1=CC(C[NH+]2CCSCC2)=CC=C1NC(=O)C1CC2(CC2C(=O)[O-])C1	REAL300004319134	0	52	0.0	-73.78	405.62	11.74	-62.04
CC1=CC(C[NH+]2CCSCC2)=CC=C1NC(=O)[C@H]1C[C@@H](C(=O)[O-])C1	REAL300004319135	0	48	0.0	-80.68	377.31	10.43	-70.25
CC1=CC(C[NH+]2CCSCC2)=CC=C1NC(=O)[C@H]1C[C@]1(C(=O)[O-])C(C)C	REAL300004319136	0	54	0.0	-84.58	413.38	12.46	-72.12
CC1=CC=C(C(=O)[O-])C=C1C(=O)NC1=CC=C(C[NH+]2CCSCC2)C=C1C	REAL300004319137	0	51	0.0	-74.20	401.00	12.12	-62.08
CC1=CC(C[NH+]2CCSCC2)=CC=C1NC(=O)C1CC(C)(C(=O)[O-])C1	REAL300004319138	0	51	0.0	-82.77	395.37	10.87	-71.90
CC1=CC(C[NH+]2CCSCC2)=CC=C1NC(=O)C1=CC(C(=O)[O-])=NN1	REAL300004319139	0	45	0.0	-82.83	369.12	7.86	-74.97
CC1=CC(C[NH+]2CCSCC2)=CC=C1NC(=O)C1=CN=CC(C(=O)[O-])=C1C	REAL300004319140	0	50	0.0	-77.38	390.70	10.22	-67.16
CCCC(C(=O)[O-])C(=O)NC1=CC=C(C[NH+]2CCSCC2)C=C1C	REAL300004319141	0	50	0.0	-71.86	391.64	10.64	-61.22
CC1=CC(C[NH+]2CCSCC2)=CC=C1NC(=O)C1=CC=C(C(=O)[O-])C=C1C	REAL300004319142	0	51	0.0	-79.18	401.00	12.09	-67.09
CC1=CC(C[NH+]2CCSCC2)=CC=C1NC(=O)C1CC2(CC(C(=O)[O-])C2)C1	REAL300004319143	0	55	0.0	-80.20	426.20	12.29	-67.91
CC1=CC(C[NH+]2CCSCC2)=CC=C1NC(=O)C1=CC=C(C(=O)[O-])N1C	REAL300004319144	0	49	0.0	-74.92	384.94	10.83	-64.09
CC1=CC(C[NH+]2CCSCC2)=CC=C1NC(=O)C1=CC=C(CCC(=O)[O-])C=C1	REAL300004319145	0	54	0.0	-78.45	428.80	13.01	-65.44
CC1=CC(C[NH+]2CCSCC2)=CC=C1NC(=O)CC1(CC(=O)[O-])CC1	REAL300004319146	0	51	0.0	-73.00	395.14	11.16	-61.84
CC1=CC(C[NH+]2CCSCC2)=CC=C1NC(=O)C1=CSC(C(=O)[O-])=N1	REAL300004319147	0	44	0.0	-72.02	374.87	8.57	-63.45
COC(C(=O)[O-])C(=O)NC1=CC=C(C[NH+]2CCSCC2)C=C1C	REAL300004319148	0	45	0.0	-72.66	360.85	9.06	-63.60
CC1=CC(C[NH+]2CCSCC2)=CC=C1NC(=O)[C@@]1(C)C[C@H]1C(=O)[O-]	REAL300004319149	0	48	0.0	-80.53	379.75	10.96	-69.57
CC1=C(C(=O)NC2=CC=C(C[NH+]3CCSCC3)C=C2C)C=C(C(=O)[O-])S1	REAL300004319150	0	48	0.0	-74.07	395.66	11.28	-62.79
CC1=CC(C[NH+]2CCSCC2)=CC=C1NC(=O)CCC1=CC=CN=C1C(=O)[O-]	REAL300004319151	0	53	0.0	-84.20	419.65	10.88	-73.32
CC1=CC(C[NH+]2CCSCC2)=CC=C1NC(=O)C(C)C(=O)[O-]	REAL300004319152	0	44	0.0	-79.29	346.59	9.98	-69.31
CC1=CC(C[NH+]2CCSCC2)=CC=C1NC(=O)/C=C/C1=CC=C(C(=O)[O-])C=C1	REAL300004319153	0	52	0.0	-83.65	420.01	12.61	-71.04
CC1=CC(C[NH+]2CCSCC2)=CC=C1NC(=O)C1=CC2=C(N1)C(C(=O)[O-])=CO2	REAL300004319154	0	49	0.0	-75.65	401.78	9.59	-66.06
CC1=CC(C[NH+]2CCSCC2)=CC=C1NC(=O)C1=CC=CC(C(=O)[O-])=C1C	REAL300004319155	0	51	0.0	-83.24	395.34	11.98	-71.26
CC1=CC(C[NH+]2CCSCC2)=CC=C1NC(=O)C=CC1=CC=C(C(=O)[O-])N=C1	REAL300004319156	0	51	0.0	-85.26	416.49	10.89	-74.37
CC1=CC(C[NH+]2CCSCC2)=CC=C1NC(=O)C1=CC(C(=O)[O-])=CS1	REAL300004319157	0	45	0.0	-83.25	378.44	10.44	-72.81
CC1=CC(C[NH+]2CCSCC2)=CC=C1NC(=O)[C@@H]1[C@H]2CC[C@H](O2)[C@@H]1C(=O)[O-]	REAL300004319158	0	53	0.0	-79.07	404.42	10.14	-68.93
CC1=CC(C[NH+]2CCSCC2)=CC=C1NC(=O)[C@@]1(C(C)C)C[C@H]1C(=O)[O-]	REAL300004319159	0	54	0.0	-73.25	415.07	11.64	-61.61
CC1=CC(C(=O)[O-])=CC=C1CC(=O)NC1=CC=C(C[NH+]2CCSCC2)C=C1C	REAL300004319160	0	54	0.0	-88.25	426.58	12.58	-75.67
CC1=CC(C[NH+]2CCSCC2)=CC=C1NC(=O)CC1=CC(C(=O)[O-])=CS1	REAL300004319161	0	48	0.0	-85.72	402.44	11.29	-74.43
CC1=CC(C[NH+]2CCSCC2)=CC=C1NC(=O)[C@H]1[C@@H](C(=O)[O-])C1(C)C	REAL300004319162	0	51	0.0	-74.45	391.89	10.96	-63.49
CC1=CC=C(C[NH+]2CCSCC2)C=C1NC(=O)C1=CC=C(C(=O)[O-])C=C1	REAL300004319163	0	48	0.0	-72.87	385.99	11.48	-61.39
CC1=CC=C(C[NH+]2CCSCC2)C=C1NC(=O)C1=CC=CC(C(=O)[O-])=C1	REAL300004319164	0	48	0.0	-76.22	386.22	11.47	-64.75
CC1=CC=C(C[NH+]2CCSCC2)C=C1NC(=O)C1=CC=C(C(=O)[O-])S1	REAL300004319165	0	45	0.0	-69.05	379.54	10.59	-58.46
CC1=CC=C(C[NH+]2CCSCC2)C=C1NC(=O)C1=CC=CC(C(=O)[O-])=N1	REAL300004319166	0	47	0.0	-70.78	384.33	9.75	-61.03
CC1=CC=C(C[NH+]2CCSCC2)C=C1NC(=O)CCC1=CC=C(C(=O)[O-])C=C1	REAL300004319167	0	54	0.0	-78.44	432.29	12.96	-65.48
CC1=CC=C(C[NH+]2CCSCC2)C=C1NC(=O)C1=CC=NC(C(=O)[O-])=C1	REAL300004319168	0	47	0.0	-79.10	382.31	9.70	-69.40
CC1=CC=C(C[NH+]2CCSCC2)C=C1NC(=O)C=CC1=CC=C(C(=O)[O-])C=C1	REAL300004319169	0	52	0.0	-77.29	420.72	12.66	-64.63
CC1=CC=C(C[NH+]2CCSCC2)C=C1NC(=O)C1=CC=C(C(=O)[O-])O1	REAL300004319170	0	45	0.0	-67.63	372.64	9.87	-57.76
CC1=CC=C(C[NH+]2CCSCC2)C=C1NC(=O)CCC1=CC=CC=C1C(=O)[O-]	REAL300004319171	0	54	0.0	-71.58	423.74	12.71	-58.87
CC1=CC=C(C[NH+]2CCSCC2)C=C1NC(=O)CC1=CC=CC(C(=O)[O-])=C1	REAL300004319172	0	51	0.0	-71.48	409.90	12.09	-59.39
CC1=CC=C(C[NH+]2CCSCC2)C=C1NC(=O)C1CCCC(C(=O)[O-])C1	REAL300004319173	0	54	0.0	-72.22	410.57	11.62	-60.60
CC1=CC=C(C[NH+]2CCSCC2)C=C1NC(=O)C1=CC=C(C(=O)[O-])N=C1	REAL300004319174	0	47	0.0	-74.25	382.09	9.69	-64.56
CC1=CC=C(C[NH+]2CCSCC2)C=C1NC(=O)C1=CC=C(C(=O)[O-])C=N1	REAL300004319175	0	47	0.0	-66.84	383.62	9.74	-57.10
CC1=CC=C(C[NH+]2CCSCC2)C=C1NC(=O)CC(C)(C)CC(=O)[O-]	REAL300004319176	0	53	0.0	-67.96	395.38	10.90	-57.06
CC1=CC=C(C[NH+]2CCSCC2)C=C1NC(=O)C1=CC=C(C(=O)[O-])C=C1F	REAL300004319177	0	48	0.0	-71.02	390.74	11.54	-59.48
CC1=CC=C(C[NH+]2CCSCC2)C=C1NC(=O)C1=CN=C(C(=O)[O-])C=N1	REAL300004319178	0	46	0.0	-68.40	379.20	7.89	-60.51
CC1=CC=C(C[NH+]2CCSCC2)C=C1NC(=O)[C@H]1CC[C@H](C(=O)[O-])CC1	REAL300004319179	0	54	0.0	-72.83	411.15	11.65	-61.18
CC1=CC=C(C[NH+]2CCSCC2)C=C1NC(=O)C1CCC(C(=O)[O-])CC1	REAL300004319180	0	54	0.0	-72.01	412.15	11.70	-60.31
CC1=CC=C(C[NH+]2CCSCC2)C=C1NC(=O)CC1=CC=C(C(=O)[O-])C=C1	REAL300004319181	0	51	0.0	-77.66	410.89	12.15	-65.51
CC1=CC=C(C[NH+]2CCSCC2)C=C1NC(=O)CN1C=C(C(=O)[O-])N=N1	REAL300004319182	0	47	0.0	-78.64	388.04	8.14	-70.50
CC1=CC=C(C[NH+]2CCSCC2)C=C1NC(=O)C1=CC=C(C(=O)[O-])C(C)=N1	REAL300004319183	0	50	0.0	-66.11	399.48	10.25	-55.86
CC1=CC=C(C[NH+]2CCSCC2)C=C1NC(=O)C1=CC=C(C(=O)[O-])C=C1	REAL300004319184	0	48	0.0	-72.87	385.99	11.48	-61.39
CC1=CC=C(C[NH+]2CCSCC2)C=C1NC(=O)[C@H]1CC[C@@H](C(=O)[O-])C1	REAL300004319185	0	51	0.0	-71.60	392.81	10.97	-60.63
CC1=CC=C(C[NH+]2CCSCC2)C=C1NC(=O)C1=CC=CC(CC(=O)[O-])=C1	REAL300004319186	0	51	0.0	-70.79	408.40	12.24	-58.55
CC1=CC=C(C[NH+]2CCSCC2)C=C1NC(=O)C1=C(CC(=O)[O-])OC=C1	REAL300004319187	0	48	0.0	-66.78	388.69	10.39	-56.39
CC1=COC(CC(=O)[O-])=C1C(=O)NC1=CC(C[NH+]2CCSCC2)=CC=C1C	REAL300004319188	0	51	0.0	-61.85	415.51	11.01	-50.84
CC1=CC=C(C[NH+]2CCSCC2)C=C1NC(=O)C1=CC(C(=O)[O-])=CC=N1	REAL300004319189	0	47	0.0	-68.28	383.82	9.75	-58.53
CC1=CC=C(C[NH+]2CCSCC2)C=C1NC(=O)CC1CCC(C(=O)[O-])CC1	REAL300004319190	0	57	0.0	-71.79	422.68	12.16	-59.63
CC1=CC=C(C[NH+]2CCSCC2)C=C1NC(=O)CC(C)(C)CC(=O)[O-]	REAL300004319191	0	53	0.0	-67.96	395.38	10.90	-57.06
CC1=CC=C(C[NH+]2CCSCC2)C=C1NC(=O)CCCC(=O)[O-]	REAL300004319192	0	47	0.0	-70.18	373.03	10.08	-60.10
CC1=CC=C(C[NH+]2CCSCC2)C=C1NC(=O)CC(C)CC(=O)[O-]	REAL300004319193	0	50	0.0	-68.89	385.63	10.53	-58.36
CC1=CC=C(C[NH+]2CCSCC2)C=C1NC(=O)C1=NOC(C(=O)[O-])=C1	REAL300004319194	0	44	0.0	-63.36	367.08	9.04	-54.32
CC1=C(C(=O)NC2=CC(C[NH+]3CCSCC3)=CC=C2C)C=C(C(=O)[O-])O1	REAL300004319195	0	48	0.0	-70.79	389.36	10.63	-60.16
CC1=C(C(=O)[O-])OC(C(=O)NC2=CC(C[NH+]3CCSCC3)=CC=C2C)=C1	REAL300004319196	0	48	0.0	-68.23	390.56	10.45	-57.78
CC1=CC=C(C[NH+]2CCSCC2)C=C1NC(=O)CN1C=C(C(=O)[O-])C=N1	REAL300004319197	0	48	0.0	-75.37	392.97	9.63	-65.74
CC1=CC=C(C[NH+]2CCSCC2)C=C1NC(=O)C1=CC=C(C=CC(=O)[O-])O1	REAL300004319198	0	49	0.0	-71.68	405.76	11.06	-60.62
CC1=CC=C(C[NH+]2CCSCC2)C=C1NC(=O)CCSCC(=O)[O-]	REAL300004319199	0	48	0.0	-69.39	396.05	10.66	-58.73
CC1=CC=C(C[NH+]2CCSCC2)C=C1NC(=O)C1=CC=C(C(=O)[O-])C=N1	REAL300004319200	0	47	0.0	-66.84	383.62	9.74	-57.10
CC1=CC=C(C[NH+]2CCSCC2)C=C1NC(=O)COCC(=O)[O-]	REAL300004319201	0	45	0.0	-71.55	365.15	9.24	-62.31
CC1=CC=C(C[NH+]2CCSCC2)C=C1NC(=O)C1=CC(C(=O)[O-])=NN1C	REAL300004319202	0	48	0.0	-78.55	385.80	9.27	-69.28
CC1=CC=C(C[NH+]2CCSCC2)C=C1NC(=O)[C@H]1C[C@@H](C)[C@H](C(=O)[O-])O1	REAL300004319203	0	52	0.0	-73.14	407.54	10.82	-62.32
CC1=CC=C(C[NH+]2CCSCC2)C=C1NC(=O)C1=CC=C(CC(=O)[O-])C=C1	REAL300004319204	0	51	0.0	-68.79	407.43	12.21	-56.58
CC1=CC=C(C[NH+]2CCSCC2)C=C1NC(=O)C1=CC=C(C=CC(=O)[O-])C=C1	REAL300004319205	0	52	0.0	-75.02	417.34	12.72	-62.30
CC1=CC=C(C[NH+]2CCSCC2)C=C1NC(=O)C=CC1=CC(C(=O)[O-])=CO1	REAL300004319206	0	49	0.0	-72.47	405.27	10.94	-61.53
CC1=CC=C(C[NH+]2CCSCC2)C=C1NC(=O)C=CC1=CC=C(C(=O)[O-])O1	REAL300004319207	0	49	0.0	-73.16	406.80	11.29	-61.87
CC1=CC=C(C[NH+]2CCSCC2)C=C1NC(=O)[C@H]1CC[C@@H](C(=O)[O-])C1	REAL300004319208	0	51	0.0	-71.60	392.81	10.97	-60.63
CC1=CC=C(C[NH+]2CCSCC2)C=C1NC(=O)C1=CC=C(C)C(C(=O)[O-])=C1	REAL300004319209	0	51	0.0	-74.91	401.78	12.00	-62.91
CC1=CC=C(C[NH+]2CCSCC2)C=C1NC(=O)C1=CN=CC(C(=O)[O-])=C1	REAL300004319210	0	47	0.0	-71.51	380.68	9.63	-61.88
CC1=CC=C(C[NH+]2CCSCC2)C=C1NC(=O)C1=CC(C(=O)[O-])=CN=C1C	REAL300004319211	0	50	0.0	-67.15	397.29	10.34	-56.81
CC1=CC=C(C[NH+]2CCSCC2)C=C1NC(=O)CN1C=CC(C(=O)[O-])=N1	REAL300004319212	0	48	0.0	-84.21	392.30	9.64	-74.57
CC1=CC=C(C[NH+]2CCSCC2)C=C1NC(=O)[C@H]1CC[C@H]1C(=O)[O-]	REAL300004319213	0	48	0.0	-64.57	371.60	11.18	-53.39
CC1=CC=C(C[NH+]2CCSCC2)C=C1NC(=O)[C@H]1CC[C@@H](CCC(=O)[O-])O1	REAL300004319214	0	55	0.0	-73.32	428.94	11.25	-62.07
CC1=CC=C(C[NH+]2CCSCC2)C=C1NC(=O)CC[C@@H]1C[C@H](C(=O)[O-])CO1	REAL300004319215	0	55	0.0	-67.36	427.47	10.23	-57.13
CC1=CC=C(C[NH+]2CCSCC2)C=C1NC(=O)[C@H]1CC[C@H]1C(=O)[O-]	REAL300004319216	0	48	0.0	-64.57	371.60	11.18	-53.39
CC1=CC=C(C[NH+]2CCSCC2)C=C1NC(=O)[C@H]1C[C@H]1C(=O)[O-]	REAL300004319217	0	45	0.0	-61.12	357.34	10.50	-50.62
CC1=C(C(=O)NC2=CC(C[NH+]3CCSCC3)=CC=C2C)OC(C(=O)[O-])=C1	REAL300004319218	0	48	0.0	-68.51	390.44	10.55	-57.96
CCC(C(=O)[O-])C(=O)NC1=CC(C[NH+]2CCSCC2)=CC=C1C	REAL300004319219	0	47	0.0	-59.88	370.91	9.90	-49.98
CC1=CC=C(C[NH+]2CCSCC2)C=C1NC(=O)C(C(=O)[O-])C(C)C	REAL300004319220	0	50	0.0	-65.74	387.19	10.49	-55.25
CC1=CC=C(C[NH+]2CCSCC2)C=C1NC(=O)[C@H]1CCCC[C@H]1C(=O)[O-]	REAL300004319221	0	54	0.0	-63.28	399.58	12.10	-51.18
CC1=CC=C(C[NH+]2CCSCC2)C=C1NC(=O)[C@@H]1C[C@H]1C(=O)[O-]	REAL300004319223	0	45	0.0	-68.17	362.37	9.97	-58.20
CC1=CC=C(C[NH+]2CCSCC2)C=C1NC(=O)C1CC2(CC2C(=O)[O-])C1	REAL300004319224	0	52	0.0	-68.97	408.61	11.83	-57.14
CC1=CC=C(C[NH+]2CCSCC2)C=C1NC(=O)[C@H]1C[C@@H](C(=O)[O-])C1	REAL300004319225	0	48	0.0	-68.90	377.31	10.43	-58.47
CC1=CC=C(C[NH+]2CCSCC2)C=C1NC(=O)[C@H]1C[C@]1(C(=O)[O-])C(C)C	REAL300004319226	0	54	0.0	-66.57	413.15	12.46	-54.11
CC1=CC=C(C[NH+]2CCSCC2)C=C1NC(=O)C1=CC(C(=O)[O-])=CC=C1C	REAL300004319227	0	51	0.0	-70.19	401.85	12.16	-58.03
CC1=CC=C(C[NH+]2CCSCC2)C=C1NC(=O)C1CC(C)(C(=O)[O-])C1	REAL300004319228	0	51	0.0	-68.40	395.34	10.89	-57.51
CC1=CC=C(C[NH+]2CCSCC2)C=C1NC(=O)C1=CC(C(=O)[O-])=NN1	REAL300004319229	0	45	0.0	-75.18	370.08	7.90	-67.28
CC1=CC=C(C[NH+]2CCSCC2)C=C1NC(=O)C1=CN=CC(C(=O)[O-])=C1C	REAL300004319230	0	50	0.0	-67.99	390.91	10.20	-57.79
CCCC(C(=O)[O-])C(=O)NC1=CC(C[NH+]2CCSCC2)=CC=C1C	REAL300004319231	0	50	0.0	-57.20	387.13	10.69	-46.51
CC1=CC=C(C[NH+]2CCSCC2)C=C1NC(=O)C1=CC=C(C(=O)[O-])C=C1C	REAL300004319232	0	51	0.0	-73.64	401.83	12.15	-61.49
CC1=CC=C(C[NH+]2CCSCC2)C=C1NC(=O)C1CC2(CC(C(=O)[O-])C2)C1	REAL300004319233	0	55	0.0	-73.05	426.23	12.29	-60.76
CC1=CC=C(C[NH+]2CCSCC2)C=C1NC(=O)C1=CC=C(C(=O)[O-])N1C	REAL300004319234	0	49	0.0	-68.10	385.65	10.83	-57.27
CC1=CC=C(C[NH+]2CCSCC2)C=C1NC(=O)C1=CC=C(CCC(=O)[O-])C=C1	REAL300004319235	0	54	0.0	-70.88	428.83	13.01	-57.87
CC1=CC=C(C[NH+]2CCSCC2)C=C1NC(=O)CC1(CC(=O)[O-])CC1	REAL300004319236	0	51	0.0	-66.63	396.56	11.21	-55.42
CC1=CC=C(C[NH+]2CCSCC2)C=C1NC(=O)C1=CSC(C(=O)[O-])=N1	REAL300004319237	0	44	0.0	-66.57	375.88	8.62	-57.95
COC(C(=O)[O-])C(=O)NC1=CC(C[NH+]2CCSCC2)=CC=C1C	REAL300004319238	0	45	0.0	-60.90	361.42	9.09	-51.81
CC1=CC=C(C[NH+]2CCSCC2)C=C1NC(=O)[C@@]1(C)C[C@H]1C(=O)[O-]	REAL300004319239	0	48	0.0	-68.71	379.31	10.95	-57.76
CC1=C(C(=O)NC2=CC(C[NH+]3CCSCC3)=CC=C2C)C=C(C(=O)[O-])S1	REAL300004319240	0	48	0.0	-69.34	395.48	11.33	-58.01
CC1=CC=C(C[NH+]2CCSCC2)C=C1NC(=O)CCC1=CC=CN=C1C(=O)[O-]	REAL300004319241	0	53	0.0	-74.13	419.72	10.94	-63.19
CC1=CC=C(C[NH+]2CCSCC2)C=C1NC(=O)C(C)C(=O)[O-]	REAL300004319242	0	44	0.0	-67.25	347.05	10.00	-57.25
CC1=CC=C(C[NH+]2CCSCC2)C=C1NC(=O)/C=C/C1=CC=C(C(=O)[O-])C=C1	REAL300004319243	0	52	0.0	-77.30	420.72	12.66	-64.64
CC1=CC=C(C[NH+]2CCSCC2)C=C1NC(=O)C1=CC2=C(N1)C(C(=O)[O-])=CO2	REAL300004319244	0	49	0.0	-70.68	402.74	9.63	-61.05
CC1=CC=C(C[NH+]2CCSCC2)C=C1NC(=O)C1=CC=CC(C(=O)[O-])=C1C	REAL300004319245	0	51	0.0	-73.05	395.19	12.00	-61.05
CC1=CC=C(C[NH+]2CCSCC2)C=C1NC(=O)C=CC1=CC=C(C(=O)[O-])N=C1	REAL300004319246	0	51	0.0	-79.56	416.49	10.89	-68.67
CC1=CC=C(C[NH+]2CCSCC2)C=C1NC(=O)C1=CC(C(=O)[O-])=CS1	REAL300004319247	0	45	0.0	-73.48	379.43	10.50	-62.98
CC1=CC=C(C[NH+]2CCSCC2)C=C1NC(=O)[C@@H]1[C@H]2CC[C@H](O2)[C@@H]1C(=O)[O-]	REAL300004319248	0	53	0.0	-60.48	403.84	10.26	-50.22
CC1=CC=C(C[NH+]2CCSCC2)C=C1NC(=O)[C@@]1(C(C)C)C[C@H]1C(=O)[O-]	REAL300004319249	0	54	0.0	-63.46	413.47	11.34	-52.12
CC1=CC=C(C[NH+]2CCSCC2)C=C1NC(=O)CC1=CC=C(C(=O)[O-])C=C1C	REAL300004319250	0	54	0.0	-78.86	427.60	12.62	-66.24
CC1=CC=C(C[NH+]2CCSCC2)C=C1NC(=O)CC1=CC(C(=O)[O-])=CS1	REAL300004319251	0	48	0.0	-73.10	402.44	11.29	-61.81
CC1=CC=C(C[NH+]2CCSCC2)C=C1NC(=O)[C@H]1[C@@H](C(=O)[O-])C1(C)C	REAL300004319252	0	51	0.0	-64.04	393.53	11.06	-52.98
CC1=CC(NC(=O)C[N@@H+]2CCCC(C(=O)[O-])C2)=CC=C1N1CCSCC1	REAL300004319329	0	53	0.0	-50.50	408.58	9.84	-40.66
CC1=CC(NC(=O)C[N@H+]2CCCC(C(=O)[O-])C2)=CC=C1N1CCSCC1	REAL300004319329	1	53	0.0	-51.08	403.35	9.84	-41.24
CC1=C(C[NH+]2CCSCC2)C=CC=C1NC(=O)C1=CC=C(C(=O)[O-])C=C1	REAL300004319375	0	48	0.0	-81.26	379.10	11.41	-69.85
CC1=C(C[NH+]2CCSCC2)C=CC=C1NC(=O)C1=CC=CC(C(=O)[O-])=C1	REAL300004319376	0	48	0.0	-92.11	379.11	11.42	-80.69
CC1=C(C[NH+]2CCSCC2)C=CC=C1NC(=O)C1=CC=C(C(=O)[O-])S1	REAL300004319377	0	45	0.0	-74.79	374.11	10.61	-64.18
CC1=C(C[NH+]2CCSCC2)C=CC=C1NC(=O)C1=CC=CC(C(=O)[O-])=N1	REAL300004319378	0	47	0.0	-70.93	379.59	9.70	-61.23
CC1=C(C[NH+]2CCSCC2)C=CC=C1NC(=O)CCC1=CC=C(C(=O)[O-])C=C1	REAL300004319379	0	54	0.0	-85.53	425.20	12.91	-72.62
CC1=C(C[NH+]2CCSCC2)C=CC=C1NC(=O)C1=CC=NC(C(=O)[O-])=C1	REAL300004319380	0	47	0.0	-94.09	375.19	9.65	-84.44
CC1=C(C[NH+]2CCSCC2)C=CC=C1NC(=O)C=CC1=CC=C(C(=O)[O-])C=C1	REAL300004319381	0	52	0.0	-85.20	413.61	12.61	-72.59
CC1=C(C[NH+]2CCSCC2)C=CC=C1NC(=O)C1=CC=C(C(=O)[O-])O1	REAL300004319382	0	45	0.0	-70.68	366.25	9.83	-60.85
CC1=C(C[NH+]2CCSCC2)C=CC=C1NC(=O)CCC1=CC=CC=C1C(=O)[O-]	REAL300004319383	0	54	0.0	-82.63	417.59	12.66	-69.97
CC1=C(C[NH+]2CCSCC2)C=CC=C1NC(=O)CC1=CC=CC(C(=O)[O-])=C1	REAL300004319384	0	51	0.0	-92.98	403.81	12.09	-80.89
CC1=C(C[NH+]2CCSCC2)C=CC=C1NC(=O)C1(C(=O)[O-])CC1	REAL300004319385	0	45	0.0	-66.99	352.41	9.93	-57.06
CC1=C(C[NH+]2CCSCC2)C=CC=C1NC(=O)C1(C(=O)[O-])CC1	REAL300004319386	0	45	0.0	-66.99	352.41	9.93	-57.06
CC1=C(C[NH+]2CCSCC2)C=CC=C1NC(=O)C1CCCC(C(=O)[O-])C1	REAL300004319387	0	54	0.0	-92.71	399.48	11.47	-81.24
CC1=C(C[NH+]2CCSCC2)C=CC=C1NC(=O)C1=CC=C(C(=O)[O-])N=C1	REAL300004319388	0	47	0.0	-80.92	374.98	9.64	-71.28
CC1=C(C[NH+]2CCSCC2)C=CC=C1NC(=O)C1=CC=C(C(=O)[O-])C=N1	REAL300004319389	0	47	0.0	-73.56	378.14	9.74	-63.82
CC1=C(C[NH+]2CCSCC2)C=CC=C1NC(=O)CC(C)(C)CC(=O)[O-]	REAL300004319390	0	53	0.0	-80.45	389.79	10.91	-69.54
CC1=C(C[NH+]2CCSCC2)C=CC=C1NC(=O)C1=CC=C(C(=O)[O-])C=C1F	REAL300004319391	0	48	0.0	-81.62	384.34	11.51	-70.11
CC1=C(C[NH+]2CCSCC2)C=CC=C1NC(=O)C1=CN=C(C(=O)[O-])C=N1	REAL300004319392	0	46	0.0	-75.67	373.72	7.88	-67.79
CC1=C(C[NH+]2CCSCC2)C=CC=C1NC(=O)[C@H]1CC[C@H](C(=O)[O-])CC1	REAL300004319393	0	54	0.0	-81.51	405.84	11.64	-69.87
CC1=C(C[NH+]2CCSCC2)C=CC=C1NC(=O)C1CCC(C(=O)[O-])CC1	REAL300004319394	0	54	0.0	-80.85	405.76	11.69	-69.16
CC1=C(C[NH+]2CCSCC2)C=CC=C1NC(=O)CC1=CC=C(C(=O)[O-])C=C1	REAL300004319395	0	51	0.0	-92.92	405.29	12.16	-80.76
CC1=C(C[NH+]2CCSCC2)C=CC=C1NC(=O)CN1C=C(C(=O)[O-])N=N1	REAL300004319396	0	47	0.0	-94.87	381.65	8.12	-86.75
CC1=NC(C(=O)NC2=CC=CC(C[NH+]3CCSCC3)=C2C)=CC=C1C(=O)[O-]	REAL300004319397	0	50	0.0	-73.84	398.71	10.34	-63.50
CC1=C(C[NH+]2CCSCC2)C=CC=C1NC(=O)C1=CC=C(C(=O)[O-])C=C1	REAL300004319398	0	48	0.0	-81.26	379.10	11.41	-69.85
CC1=C(C[NH+]2CCSCC2)C=CC=C1NC(=O)[C@H]1CC[C@@H](C(=O)[O-])C1	REAL300004319399	0	51	0.0	-85.76	386.93	10.98	-74.78
CC1=C(C[NH+]2CCSCC2)C=CC=C1NC(=O)C1=CC=CC(CC(=O)[O-])=C1	REAL300004319400	0	51	0.0	-86.76	401.30	12.18	-74.58
CC1=C(C[NH+]2CCSCC2)C=CC=C1NC(=O)C1=C(CC(=O)[O-])OC=C1	REAL300004319401	0	48	0.0	-88.42	382.28	10.35	-78.07
CC1=COC(CC(=O)[O-])=C1C(=O)NC1=CC=CC(C[NH+]2CCSCC2)=C1C	REAL300004319402	0	51	0.0	-67.53	409.42	10.94	-56.59
CC1=C(C[NH+]2CCSCC2)C=CC=C1NC(=O)C1=CC(C(=O)[O-])=CC=N1	REAL300004319403	0	47	0.0	-80.86	377.41	9.73	-71.13
CC1=C(C[NH+]2CCSCC2)C=CC=C1NC(=O)C12CC(C(=O)[O-])(C1)C2	REAL300004319404	0	49	0.0	-80.61	384.48	10.95	-69.66
CC1=C(C[NH+]2CCSCC2)C=CC=C1NC(=O)C1(C(=O)[O-])CCC1	REAL300004319405	0	48	0.0	-70.05	367.51	10.43	-59.62
CC1=C(C[NH+]2CCSCC2)C=CC=C1NC(=O)C(C)(C)C(=O)[O-]	REAL300004319406	0	47	0.0	-86.15	360.42	10.59	-75.56
CC1=C(C[NH+]2CCSCC2)C=CC=C1NC(=O)CC1CCC(C(=O)[O-])CC1	REAL300004319407	0	57	0.0	-81.16	417.58	12.16	-69.00
CC1=C(C[NH+]2CCSCC2)C=CC=C1NC(=O)C12CCC(C(=O)[O-])(CC1)C2	REAL300004319408	0	55	0.0	-88.95	413.56	11.82	-77.13
CC1=C(C[NH+]2CCSCC2)C=CC=C1NC(=O)CC(C)(C)CC(=O)[O-]	REAL300004319409	0	53	0.0	-80.45	389.79	10.91	-69.54
CC1=C(C[NH+]2CCSCC2)C=CC=C1NC(=O)CCCC(=O)[O-]	REAL300004319410	0	47	0.0	-84.39	367.44	10.09	-74.30
CC1=C(C[NH+]2CCSCC2)C=CC=C1NC(=O)CC(C)CC(=O)[O-]	REAL300004319411	0	50	0.0	-83.31	380.04	10.54	-72.77
CC1=C(C[NH+]2CCSCC2)C=CC=C1NC(=O)C1=NOC(C(=O)[O-])=C1	REAL300004319412	0	44	0.0	-71.16	360.68	9.02	-62.14
CC1=C(C[NH+]2CCSCC2)C=CC=C1NC(=O)C1(C(=O)[O-])CCCC1	REAL300004319413	0	51	0.0	-72.03	385.40	11.01	-61.02
CC1=C(C(=O)NC2=CC=CC(C[NH+]3CCSCC3)=C2C)C=C(C(=O)[O-])O1	REAL300004319414	0	48	0.0	-75.13	384.61	10.57	-64.56
CC1=C(C(=O)[O-])OC(C(=O)NC2=CC=CC(C[NH+]3CCSCC3)=C2C)=C1	REAL300004319415	0	48	0.0	-71.11	384.16	10.41	-60.70
CC1=C(C[NH+]2CCSCC2)C=CC=C1NC(=O)CN1C=C(C(=O)[O-])C=N1	REAL300004319416	0	48	0.0	-91.17	386.58	9.61	-81.56
CC1=C(C[NH+]2CCSCC2)C=CC=C1NC(=O)C1=CC=C(C=CC(=O)[O-])O1	REAL300004319417	0	49	0.0	-73.71	399.77	10.99	-62.72
CC1=C(C[NH+]2CCSCC2)C=CC=C1NC(=O)C1(C(=O)[O-])CC2(CCC2)C1	REAL300004319418	0	55	0.0	-62.24	411.75	12.15	-50.09
CC1=C(C[NH+]2CCSCC2)C=CC=C1NC(=O)CCSCC(=O)[O-]	REAL300004319419	0	48	0.0	-79.03	390.47	10.67	-68.36
CC1=C(C[NH+]2CCSCC2)C=CC=C1NC(=O)C1=CC=C(C(=O)[O-])C=N1	REAL300004319420	0	47	0.0	-73.56	378.14	9.74	-63.82
CC1=C(C[NH+]2CCSCC2)C=CC=C1NC(=O)COCC(=O)[O-]	REAL300004319421	0	45	0.0	-87.15	359.57	9.24	-77.91
CC1=C(C[NH+]2CCSCC2)C=CC=C1NC(=O)C1=CC(C(=O)[O-])=NN1C	REAL300004319422	0	48	0.0	-92.13	378.47	9.27	-82.86
CC1=C(C[NH+]2CCSCC2)C=CC=C1NC(=O)[C@H]1C[C@@H](C)[C@H](C(=O)[O-])O1	REAL300004319423	0	52	0.0	-89.80	401.40	10.82	-78.98
CC1=C(C[NH+]2CCSCC2)C=CC=C1NC(=O)C(C)(C)CCC(=O)[O-]	REAL300004319424	0	53	0.0	-86.48	398.63	11.01	-75.47
CC1=C(C[NH+]2CCSCC2)C=CC=C1NC(=O)C1=CC=C(CC(=O)[O-])C=C1	REAL300004319425	0	51	0.0	-79.50	401.30	12.19	-67.31
CC1=C(C[NH+]2CCSCC2)C=CC=C1NC(=O)C1=CC=C(C=CC(=O)[O-])C=C1	REAL300004319426	0	52	0.0	-82.57	411.18	12.70	-69.87
CC1=C(C[NH+]2CCSCC2)C=CC=C1NC(=O)C=CC1=CC(C(=O)[O-])=CO1	REAL300004319427	0	49	0.0	-81.87	398.18	10.88	-70.99
CC1=C(C[NH+]2CCSCC2)C=CC=C1NC(=O)C1=CC=CC=C1CCC(=O)[O-]	REAL300004319428	0	54	0.0	-91.64	415.41	12.99	-78.65
CC1=C(C[NH+]2CCSCC2)C=CC=C1NC(=O)C=CC1=CC=C(C(=O)[O-])O1	REAL300004319429	0	49	0.0	-78.25	399.69	11.25	-67.00
CC1=C(C[NH+]2CCSCC2)C=CC=C1NC(=O)[C@H]1CC[C@@H](C(=O)[O-])C1	REAL300004319430	0	51	0.0	-85.76	386.93	10.98	-74.78
CC1=CC=C(C(=O)NC2=CC=CC(C[NH+]3CCSCC3)=C2C)C=C1C(=O)[O-]	REAL300004319431	0	51	0.0	-91.31	396.59	12.01	-79.30
CC1=C(C[NH+]2CCSCC2)C=CC=C1NC(=O)C1=CN=CC(C(=O)[O-])=C1	REAL300004319432	0	47	0.0	-83.67	374.27	9.62	-74.05
CC1=NC=C(C(=O)[O-])C=C1C(=O)NC1=CC=CC(C[NH+]2CCSCC2)=C1C	REAL300004319433	0	50	0.0	-68.45	391.61	10.35	-58.10
CC1=C(C[NH+]2CCSCC2)C=CC=C1NC(=O)CN1C=CC(C(=O)[O-])=N1	REAL300004319434	0	48	0.0	-101.11	385.21	9.59	-91.52
CC1=C(C[NH+]2CCSCC2)C=CC=C1NC(=O)[C@H]1CC[C@H]1C(=O)[O-]	REAL300004319435	0	48	0.0	-62.74	365.84	10.49	-52.25
CC1=C(C[NH+]2CCSCC2)C=CC=C1NC(=O)[C@H]1CC[C@@H](CCC(=O)[O-])O1	REAL300004319436	0	55	0.0	-91.04	423.14	11.31	-79.73
CC1=C(C[NH+]2CCSCC2)C=CC=C1NC(=O)CC[C@@H]1C[C@H](C(=O)[O-])CO1	REAL300004319437	0	55	0.0	-80.24	422.01	10.25	-69.99
CC1=C(C[NH+]2CCSCC2)C=CC=C1NC(=O)[C@H]1CC[C@H]1C(=O)[O-]	REAL300004319438	0	48	0.0	-62.74	365.84	10.49	-52.25
CC1=C(C[NH+]2CCSCC2)C=CC=C1NC(=O)[C@H]1C[C@H]1C(=O)[O-]	REAL300004319439	0	45	0.0	-90.61	353.73	9.84	-80.77
CC1=C(C(=O)NC2=CC=CC(C[NH+]3CCSCC3)=C2C)OC(C(=O)[O-])=C1	REAL300004319440	0	48	0.0	-70.84	384.05	10.52	-60.32
CCC(C(=O)[O-])C(=O)NC1=CC=CC(C[NH+]2CCSCC2)=C1C	REAL300004319441	0	47	0.0	-71.84	365.34	9.90	-61.94
CC1=C(C[NH+]2CCSCC2)C=CC=C1NC(=O)C(C(=O)[O-])C(C)C	REAL300004319442	0	50	0.0	-66.92	373.80	10.26	-56.66
CC1=C(C[NH+]2CCSCC2)C=CC=C1NC(=O)[C@H]1CCCC[C@H]1C(=O)[O-]	REAL300004319443	0	54	0.0	-87.60	393.45	12.07	-75.53
CC1=C(C[NH+]2CCSCC2)C=CC=C1NC(=O)CN1CCCC(C(=O)[O-])C1	REAL300004319444	1	56	0.0	-79.74	418.35	9.46	-70.28
CC1=C(C[NH+]2CCSCC2)C=CC=C1NC(=O)[C@@H]1C[C@H]1C(=O)[O-]	REAL300004319445	0	45	0.0	-80.34	355.94	9.92	-70.42
CC1=C(C[NH+]2CCSCC2)C=CC=C1NC(=O)C1CC2(CC2C(=O)[O-])C1	REAL300004319446	0	52	0.0	-74.58	402.22	11.81	-62.77
CC1=C(C[NH+]2CCSCC2)C=CC=C1NC(=O)[C@H]1C[C@@H](C(=O)[O-])C1	REAL300004319447	0	48	0.0	-87.05	371.37	10.39	-76.66
CC1=C(C[NH+]2CCSCC2)C=CC=C1NC(=O)[C@H]1C[C@]1(C(=O)[O-])C(C)C	REAL300004319448	0	54	0.0	-94.18	407.19	12.44	-81.74
CC1=CC=C(C(=O)[O-])C=C1C(=O)NC1=CC=CC(C[NH+]2CCSCC2)=C1C	REAL300004319449	0	51	0.0	-70.87	395.26	12.13	-58.74
CC1=C(C[NH+]2CCSCC2)C=CC=C1NC(=O)C1CC(C)(C(=O)[O-])C1	REAL300004319450	0	51	0.0	-73.31	389.77	10.91	-62.40
CC1=C(C[NH+]2CCSCC2)C=CC=C1NC(=O)C1=C(C(=O)[O-])SC=C1	REAL300004319451	0	45	0.0	-92.76	368.47	11.26	-81.50
CC1=C(C[NH+]2CCSCC2)C=CC=C1NC(=O)C1=CC(C(=O)[O-])=NN1	REAL300004319452	0	45	0.0	-86.81	365.33	7.83	-78.98
CC1=C(C[NH+]2CCSCC2)C=CC=C1NC(=O)C1=CN=CC(C(=O)[O-])=C1C	REAL300004319453	0	50	0.0	-81.11	385.20	10.22	-70.89
CCCC(C(=O)[O-])C(=O)NC1=CC=CC(C[NH+]2CCSCC2)=C1C	REAL300004319454	0	50	0.0	-69.31	381.55	10.68	-58.63
CC1=CC(C(=O)[O-])=CC=C1C(=O)NC1=CC=CC(C[NH+]2CCSCC2)=C1C	REAL300004319455	0	51	0.0	-81.87	396.98	12.10	-69.77
CC1=C(C[NH+]2CCSCC2)C=CC=C1NC(=O)C1CC2(CC(C(=O)[O-])C2)C1	REAL300004319456	0	55	0.0	-83.70	421.59	12.33	-71.37
CC1=C(C[NH+]2CCSCC2)C=CC=C1NC(=O)C1=CC=C(C(=O)[O-])N1C	REAL300004319457	0	49	0.0	-75.06	378.74	10.73	-64.33
CC1=C(C[NH+]2CCSCC2)C=CC=C1NC(=O)C1(C(=O)[O-])CC=CC1	REAL300004319458	0	49	0.0	-71.98	377.48	10.90	-61.08
CC1=C(C[NH+]2CCSCC2)C=CC=C1NC(=O)C1=CC=C(CCC(=O)[O-])C=C1	REAL300004319459	0	54	0.0	-80.68	422.69	13.00	-67.68
CC1=C(C(=O)[O-])C(C(=O)NC2=CC=CC(C[NH+]3CCSCC3)=C2C)=NN1	REAL300004319460	0	48	0.0	-87.65	377.69	9.26	-78.39
CC1=C(C[NH+]2CCSCC2)C=CC=C1NC(=O)CC1(CC(=O)[O-])CC1	REAL300004319461	0	51	0.0	-78.82	390.95	11.07	-67.75
CC1=C(C[NH+]2CCSCC2)C=CC=C1NC(=O)C1=CSC(C(=O)[O-])=N1	REAL300004319462	0	44	0.0	-68.11	370.68	8.59	-59.52
COC(C(=O)[O-])C(=O)NC1=CC=CC(C[NH+]2CCSCC2)=C1C	REAL300004319463	0	45	0.0	-73.26	355.84	9.11	-64.15
CC1=C(C[NH+]2CCSCC2)C=CC=C1NC(=O)[C@@]1(C)C[C@H]1C(=O)[O-]	REAL300004319464	0	48	0.0	-94.65	370.28	11.33	-83.32
CC1=C(C(=O)NC2=CC=CC(C[NH+]3CCSCC3)=C2C)C=C(C(=O)[O-])S1	REAL300004319465	0	48	0.0	-71.59	389.09	11.28	-60.31
CC1=C(C[NH+]2CCSCC2)C=CC=C1NC(=O)CCC1=CC=CN=C1C(=O)[O-]	REAL300004319466	0	53	0.0	-80.87	414.38	10.94	-69.93
CC1=C(C[NH+]2CCSCC2)C=CC=C1NC(=O)C12CC(C(=O)[O-])(C1)CO2	REAL300004319467	0	50	0.0	-76.26	389.58	8.92	-67.34
CC1=C(C[NH+]2CCSCC2)C=CC=C1NC(=O)C(C)C(=O)[O-]	REAL300004319468	0	44	0.0	-83.57	341.55	10.03	-73.54
CC1=C(C[NH+]2CCSCC2)C=CC=C1NC(=O)/C=C/C1=CC=C(C(=O)[O-])C=C1	REAL300004319469	0	52	0.0	-86.50	415.24	12.66	-73.84
CC1=C(C[NH+]2CCSCC2)C=CC=C1NC(=O)C1(C(=O)[O-])CC1C	REAL300004319470	0	48	0.0	-65.65	365.78	10.69	-54.96
CC1=C(C[NH+]2CCSCC2)C=CC=C1NC(=O)C1(C(=O)[O-])CC2(CCC2)C1	REAL300004319471	0	55	0.0	-62.24	411.75	12.15	-50.09
CC1=C(C[NH+]2CCSCC2)C=CC=C1NC(=O)C1=C(C(=O)[O-])C=NN1C	REAL300004319472	0	48	0.0	-94.91	374.10	9.99	-84.92
CC1=C(C[NH+]2CCSCC2)C=CC=C1NC(=O)C1=CC2=C(N1)C(C(=O)[O-])=CO2	REAL300004319473	0	49	0.0	-74.48	398.01	9.57	-64.91
CC1=C(C[NH+]2CCSCC2)C=CC=C1NC(=O)C1=CC=CC(C(=O)[O-])=C1C	REAL300004319474	0	51	0.0	-88.01	389.74	12.01	-76.00
CC1=C(C[NH+]2CCSCC2)C=CC=C1NC(=O)C=CC1=CC=C(C(=O)[O-])N=C1	REAL300004319475	0	51	0.0	-86.41	410.92	10.91	-75.50
C=C1CCC1(C(=O)[O-])C(=O)NC1=CC=CC(C[NH+]2CCSCC2)=C1C	REAL300004319476	0	49	0.0	-71.57	381.14	10.70	-60.87
CC1=C(C[NH+]2CCSCC2)C=CC=C1NC(=O)C1=CC(C(=O)[O-])=CS1	REAL300004319477	0	45	0.0	-88.26	374.44	10.46	-77.80
CC1=C(C[NH+]2CCSCC2)C=CC=C1NC(=O)[C@@H]1[C@H]2CC[C@H](O2)[C@@H]1C(=O)[O-]	REAL300004319478	0	53	0.0	-70.00	398.39	9.63	-60.37
CC1=C(C[NH+]2CCSCC2)C=CC=C1NC(=O)[C@@]1(C(C)C)C[C@H]1C(=O)[O-]	REAL300004319479	0	54	0.0	-69.06	407.21	11.37	-57.69
CC1=CC(C(=O)[O-])=CC=C1CC(=O)NC1=CC=CC(C[NH+]2CCSCC2)=C1C	REAL300004319480	0	54	0.0	-94.01	421.21	12.61	-81.40
CC1=C(C[NH+]2CCSCC2)C=CC=C1NC(=O)CC1=CC(C(=O)[O-])=CS1	REAL300004319481	0	48	0.0	-91.63	396.05	11.28	-80.35
CC1=C(C[NH+]2CCSCC2)C=CC=C1NC(=O)[C@H]1[C@@H](C(=O)[O-])C1(C)C	REAL300004319482	0	51	0.0	-74.60	386.21	11.00	-63.60
O=C([O-])C1CCC[N@H+](CC(=O)NCC2=CC=C(N3C=NC4=CC=CC=C43)C=C2)C1	REAL300004319552	0	53	0.0	-56.24	423.58	12.09	-44.15
O=C([O-])C1CCC[N@@H+](CC(=O)NCC2=CC=C(N3C=NC4=CC=CC=C43)C=C2)C1	REAL300004319552	1	53	0.0	-53.83	417.38	12.07	-41.76
O=C([O-])C1CCC[N@@H+](CC(=O)N2CC(O)CC3=CC=CC=C32)C1	REAL300004319637	0	45	0.0	-49.10	332.35	6.45	-42.65
O=C([O-])C1CCC[N@H+](CC(=O)N2CC(O)CC3=CC=CC=C32)C1	REAL300004319637	1	45	0.0	-49.59	339.02	6.58	-43.01
O=C([O-])C1CCC[N@H+](CC(=O)NCCC2=CC3=NNC=C3C=C2)C1	REAL300004319745	0	46	0.0	-52.94	356.34	6.44	-46.50
O=C([O-])C1CCC[N@@H+](CC(=O)NCCC2=CC3=NNC=C3C=C2)C1	REAL300004319745	1	46	0.0	-57.23	358.25	6.89	-50.34
CN1N=CC2=CC=C(CNC(=O)C[N@@H+]3CCCC(C(=O)[O-])C3)C=C21	REAL300004319864	0	46	0.0	-51.04	359.84	7.36	-43.68
CN1N=CC2=CC=C(CNC(=O)C[N@H+]3CCCC(C(=O)[O-])C3)C=C21	REAL300004319864	1	46	0.0	-53.27	366.05	7.38	-45.89
CN1N=NC2=CC(NC(=O)C[N@@H+]3CCCC(C(=O)[O-])C3)=CC=C21	REAL300004319965	0	42	0.0	-57.25	326.81	5.47	-51.78
CN1N=NC2=CC(NC(=O)C[N@H+]3CCCC(C(=O)[O-])C3)=CC=C21	REAL300004319965	1	42	0.0	-64.53	327.90	5.90	-58.63
O=C([O-])C1CCC[N@@H+](CC(=O)NC(CCO)C2=CC=CO2)C1	REAL300004320040	0	44	0.0	-48.11	336.53	3.66	-44.45
O=C([O-])C1CCC[N@H+](CC(=O)NC(CCO)C2=CC=CO2)C1	REAL300004320040	1	44	0.0	-52.24	343.96	3.96	-48.28
C[N@@H+]1CCN(CCNC(=O)C2=CC=C(C(=O)[O-])C=C2)CC1(C)C	REAL300004320104	0	48	0.0	-70.73	355.89	5.78	-64.95
C[N@H+]1CCN(CCNC(=O)C2=CC=C(C(=O)[O-])C=C2)CC1(C)C	REAL300004320104	1	48	0.0	-72.32	359.54	6.10	-66.22
C[N@@H+]1CCN(CCNC(=O)C2=CC=CC(OCC(=O)[O-])=C2)CC1(C)C	REAL300004320105	0	52	0.0	-78.34	390.64	6.36	-71.98
C[N@H+]1CCN(CCNC(=O)C2=CC=CC(OCC(=O)[O-])=C2)CC1(C)C	REAL300004320105	1	52	0.0	-78.36	390.62	6.36	-72.00
C[N@@H+]1CCN(CCNC(=O)C2=CC=CC(C(=O)[O-])=C2)CC1(C)C	REAL300004320106	0	48	0.0	-78.06	355.90	5.76	-72.30
C[N@H+]1CCN(CCNC(=O)C2=CC=CC(C(=O)[O-])=C2)CC1(C)C	REAL300004320106	1	48	0.0	-80.23	358.40	5.94	-74.29
C[N@@H+]1CCN(CCNC(=O)C2=CC=C(C(=O)[O-])S2)CC1(C)C	REAL300004320107	0	45	0.0	-66.37	353.85	5.25	-61.12
C[N@H+]1CCN(CCNC(=O)C2=CC=C(C(=O)[O-])S2)CC1(C)C	REAL300004320107	1	45	0.0	-66.37	353.84	5.25	-61.12
C[N@@H+]1CCN(CCNC(=O)C2=CC=CC(C(=O)[O-])=N2)CC1(C)C	REAL300004320108	0	47	0.0	-64.01	357.67	4.36	-59.65
C[N@H+]1CCN(CCNC(=O)C2=CC=CC(C(=O)[O-])=N2)CC1(C)C	REAL300004320108	1	47	0.0	-64.02	356.52	4.22	-59.80
CC(SC1=CC=CC=C1C(=O)NCCN1CC[N@H+](C)C(C)(C)C1)C(=O)[O-]	REAL300004320109	0	55	0.0	-77.22	411.14	7.68	-69.54
CC(SC1=CC=CC=C1C(=O)NCCN1CC[N@@H+](C)C(C)(C)C1)C(=O)[O-]	REAL300004320109	1	55	0.0	-76.89	414.39	7.94	-68.95
CCOC1=CC(C(=O)NCCN2CC[N@H+](C)C(C)(C)C2)=CC=C1OCC(=O)[O-]	REAL300004320110	0	59	0.0	-76.79	440.47	6.89	-69.90
CCOC1=CC(C(=O)NCCN2CC[N@@H+](C)C(C)(C)C2)=CC=C1OCC(=O)[O-]	REAL300004320110	1	59	0.0	-75.75	437.97	6.72	-69.03
C[N@@H+]1CCN(CCNC(=O)CCC2=CC=C(C(=O)[O-])C=C2)CC1(C)C	REAL300004320111	0	54	0.0	-75.05	401.96	7.26	-67.79
C[N@H+]1CCN(CCNC(=O)CCC2=CC=C(C(=O)[O-])C=C2)CC1(C)C	REAL300004320111	1	54	0.0	-76.51	405.61	7.57	-68.94
C[N@@H+]1CCN(CCNC(=O)C2=CC=NC(C(=O)[O-])=C2)CC1(C)C	REAL300004320112	0	47	0.0	-80.34	351.98	4.01	-76.33
C[N@H+]1CCN(CCNC(=O)C2=CC=NC(C(=O)[O-])=C2)CC1(C)C	REAL300004320112	1	47	0.0	-82.24	354.49	4.18	-78.06
C[N@@H+]1CCN(CCNC(=O)C=CC2=CC=C(C(=O)[O-])C=C2)CC1(C)C	REAL300004320113	0	52	0.0	-74.33	390.41	6.96	-67.37
C[N@H+]1CCN(CCNC(=O)C=CC2=CC=C(C(=O)[O-])C=C2)CC1(C)C	REAL300004320113	1	52	0.0	-75.95	394.06	7.28	-68.67
C[N@@H+]1CCN(CCNC(=O)C2=CC(C(=O)[O-])=CC([N+](=O)[O-])=C2)CC1(C)C	REAL300004320114	0	50	0.0	-60.23	384.06	6.44	-53.79
C[N@H+]1CCN(CCNC(=O)C2=CC(C(=O)[O-])=CC([N+](=O)[O-])=C2)CC1(C)C	REAL300004320114	1	50	0.0	-60.69	387.71	6.75	-53.94
C[N@@H+]1CCN(CCNC(=O)C2=CC(C(=O)[O-])=CC([N+](=O)[O-])=C2)CC1(C)C	REAL300004320115	0	50	0.0	-60.23	384.06	6.44	-53.79
C[N@H+]1CCN(CCNC(=O)C2=CC(C(=O)[O-])=CC([N+](=O)[O-])=C2)CC1(C)C	REAL300004320115	1	50	0.0	-60.69	387.71	6.75	-53.94
CC1=C(C(=O)[O-])C=NN1C1=CC=C(C(=O)NCCN2CC[N@@H+](C)C(C)(C)C2)C=C1	REAL300004320116	0	58	0.0	-76.05	434.50	7.64	-68.41
CC1=C(C(=O)[O-])C=NN1C1=CC=C(C(=O)NCCN2CC[N@H+](C)C(C)(C)C2)C=C1	REAL300004320116	1	58	0.0	-76.43	433.39	7.50	-68.93
C[N@@H+]1CCN(CCNC(=O)C2=CC(C(=O)[O-])=NN2C2=CC=CC=C2)CC1(C)C	REAL300004320117	0	55	0.0	-74.93	414.01	6.78	-68.15
C[N@H+]1CCN(CCNC(=O)C2=CC(C(=O)[O-])=NN2C2=CC=CC=C2)CC1(C)C	REAL300004320117	1	55	0.0	-75.55	417.66	7.10	-68.45
C[N@@H+]1CCN(CCNC(=O)C2=CC=C(C(=O)[O-])O2)CC1(C)C	REAL300004320118	0	45	0.0	-62.96	345.99	4.48	-58.48
C[N@H+]1CCN(CCNC(=O)C2=CC=C(C(=O)[O-])O2)CC1(C)C	REAL300004320118	1	45	0.0	-62.76	344.83	4.34	-58.42
C[N@@H+]1CCN(CCNC(=O)CCC2=CC=CC=C2C(=O)[O-])CC1(C)C	REAL300004320119	0	54	0.0	-68.80	393.36	6.99	-61.81
C[N@H+]1CCN(CCNC(=O)CCC2=CC=CC=C2C(=O)[O-])CC1(C)C	REAL300004320119	1	54	0.0	-72.47	397.01	7.31	-65.16
CC1=CC(C(=O)NCCN2CC[N@@H+](C)C(C)(C)C2)=CC(C)=C1OCC(=O)[O-]	REAL300004320120	0	58	0.0	-74.11	434.65	7.92	-66.19
CC1=CC(C(=O)NCCN2CC[N@H+](C)C(C)(C)C2)=CC(C)=C1OCC(=O)[O-]	REAL300004320120	1	58	0.0	-73.53	433.49	7.76	-65.77
C[N@@H+]1CCN(CCNC(=O)CC2=CC=CC(C(=O)[O-])=C2)CC1(C)C	REAL300004320121	0	51	0.0	-77.50	380.57	6.44	-71.06
C[N@H+]1CCN(CCNC(=O)CC2=CC=CC(C(=O)[O-])=C2)CC1(C)C	REAL300004320121	1	51	0.0	-81.68	384.22	6.76	-74.92
C[N@@H+]1CCN(CCNC(=O)C2CCCC(C(=O)[O-])C2)CC1(C)C	REAL300004320122	0	54	0.0	-79.74	378.61	6.15	-73.59
C[N@H+]1CCN(CCNC(=O)C2CCCC(C(=O)[O-])C2)CC1(C)C	REAL300004320122	1	54	0.0	-78.56	385.13	6.31	-72.25
C[N@@H+]1CCN(CCNC(=O)C2=CC=C(C(=O)[O-])N=C2)CC1(C)C	REAL300004320123	0	47	0.0	-72.48	355.43	4.31	-68.17
C[N@H+]1CCN(CCNC(=O)C2=CC=C(C(=O)[O-])N=C2)CC1(C)C	REAL300004320123	1	47	0.0	-72.02	354.28	4.16	-67.86
C[N@@H+]1CCN(CCNC(=O)C2=CC=C(C(=O)[O-])C=N2)CC1(C)C	REAL300004320124	0	47	0.0	-63.93	356.96	4.36	-59.57
C[N@H+]1CCN(CCNC(=O)C2=CC=C(C(=O)[O-])C=N2)CC1(C)C	REAL300004320124	1	47	0.0	-63.60	355.81	4.21	-59.39
C[N@@H+]1CCN(CCNC(=O)CC(C)(C)CC(=O)[O-])CC1(C)C	REAL300004320125	0	53	0.0	-68.04	365.05	5.20	-62.84
C[N@H+]1CCN(CCNC(=O)CC(C)(C)CC(=O)[O-])CC1(C)C	REAL300004320125	1	53	0.0	-70.03	367.56	5.37	-64.66
C[N@@H+]1CCN(CCNC(=O)C2=CC=C(C(=O)[O-])C=C2F)CC1(C)C	REAL300004320126	0	48	0.0	-72.16	364.08	6.17	-65.99
C[N@H+]1CCN(CCNC(=O)C2=CC=C(C(=O)[O-])C=C2F)CC1(C)C	REAL300004320126	1	48	0.0	-72.15	364.06	6.17	-65.98
C[N@@H+]1CCN(CCNC(=O)C2=CN=C(C(=O)[O-])C=N2)CC1(C)C	REAL300004320127	0	46	0.0	-65.94	352.54	2.49	-63.45
C[N@H+]1CCN(CCNC(=O)C2=CN=C(C(=O)[O-])C=N2)CC1(C)C	REAL300004320127	1	46	0.0	-65.90	352.53	2.49	-63.41
C[N@@H+]1CCN(CCNC(=O)[C@H]2CC[C@H](C(=O)[O-])CC2)CC1(C)C	REAL300004320128	0	54	0.0	-69.50	380.69	5.99	-63.51
C[N@H+]1CCN(CCNC(=O)[C@H]2CC[C@H](C(=O)[O-])CC2)CC1(C)C	REAL300004320128	1	54	0.0	-72.13	385.68	6.33	-65.80
C[N@@H+]1CCN(CCNC(=O)C2CCC(C(=O)[O-])CC2)CC1(C)C	REAL300004320129	0	54	0.0	-71.18	384.35	6.31	-64.87
C[N@H+]1CCN(CCNC(=O)C2CCC(C(=O)[O-])CC2)CC1(C)C	REAL300004320129	1	54	0.0	-73.67	377.81	6.15	-67.52
C[N@@H+]1CCN(CCNC(=O)CC2=CC=C(C(=O)[O-])C=C2)CC1(C)C	REAL300004320130	0	51	0.0	-82.05	384.23	6.77	-75.28
C[N@H+]1CCN(CCNC(=O)CC2=CC=C(C(=O)[O-])C=C2)CC1(C)C	REAL300004320130	1	51	0.0	-82.04	384.21	6.77	-75.27
C[N@@H+]1CCN(CCNC(=O)CN2C=C(C(=O)[O-])N=N2)CC1(C)C	REAL300004320131	0	47	0.0	-80.26	357.71	2.42	-77.84
C[N@H+]1CCN(CCNC(=O)CN2C=C(C(=O)[O-])N=N2)CC1(C)C	REAL300004320131	1	47	0.0	-82.75	360.22	2.60	-80.15
CC1=NC(C(=O)NCCN2CC[N@@H+](C)C(C)(C)C2)=CC=C1C(=O)[O-]	REAL300004320132	0	50	0.0	-65.32	376.89	4.97	-60.35
CC1=NC(C(=O)NCCN2CC[N@H+](C)C(C)(C)C2)=CC=C1C(=O)[O-]	REAL300004320132	1	50	0.0	-64.94	375.74	4.81	-60.13
C[N@@H+]1CCN(CCNC(=O)C2=CC(Br)=CC(C(=O)[O-])=C2)CC1(C)C	REAL300004320133	0	48	0.0	-74.16	380.84	6.69	-67.47
C[N@H+]1CCN(CCNC(=O)C2=CC(Br)=CC(C(=O)[O-])=C2)CC1(C)C	REAL300004320133	1	48	0.0	-74.08	380.83	6.68	-67.40
C[N@@H+]1CCN(CCNC(=O)C2=CC=C(C(=O)[O-])C=C2)CC1(C)C	REAL300004320134	0	48	0.0	-70.73	355.89	5.78	-64.95
C[N@H+]1CCN(CCNC(=O)C2=CC=C(C(=O)[O-])C=C2)CC1(C)C	REAL300004320134	1	48	0.0	-72.32	359.54	6.10	-66.22
C[N@@H+]1CCN(CCNC(=O)[C@H]2CC[C@@H](C(=O)[O-])C2)CC1(C)C	REAL300004320135	0	51	0.0	-77.70	366.85	5.69	-72.01
C[N@H+]1CCN(CCNC(=O)[C@H]2CC[C@@H](C(=O)[O-])C2)CC1(C)C	REAL300004320135	1	51	0.0	-74.01	363.19	5.37	-68.64
C[N@@H+]1CCN(CCNC(=O)C2=CC=CC(CC(=O)[O-])=C2)CC1(C)C	REAL300004320136	0	51	0.0	-75.18	381.74	6.85	-68.33
C[N@H+]1CCN(CCNC(=O)C2=CC=CC(CC(=O)[O-])=C2)CC1(C)C	REAL300004320136	1	51	0.0	-75.04	380.59	6.70	-68.34
C[N@@H+]1CCN(CCNC(=O)C2=CC=CC=C2C2=CC=CC=C2C(=O)[O-])CC1(C)C	REAL300004320137	0	58	0.0	-72.39	425.52	9.47	-62.92
C[N@H+]1CCN(CCNC(=O)C2=CC=CC=C2C2=CC=CC=C2C(=O)[O-])CC1(C)C	REAL300004320137	1	58	0.0	-74.85	424.37	9.34	-65.51
C[N@@H+]1CCN(CCNC(=O)C2=C(CC(=O)[O-])OC=C2)CC1(C)C	REAL300004320138	0	48	0.0	-74.65	362.01	5.00	-69.65
C[N@H+]1CCN(CCNC(=O)C2=C(CC(=O)[O-])OC=C2)CC1(C)C	REAL300004320138	1	48	0.0	-75.01	360.85	4.86	-70.15
CC1=COC(CC(=O)[O-])=C1C(=O)NCCN1CC[N@@H+](C)C(C)(C)C1	REAL300004320139	0	51	0.0	-59.97	388.86	5.63	-54.34
CC1=COC(CC(=O)[O-])=C1C(=O)NCCN1CC[N@H+](C)C(C)(C)C1	REAL300004320139	1	51	0.0	-63.55	388.85	5.63	-57.92
C[N@@H+]1CCN(CCNC(=O)C2=CC(C(=O)[O-])=CC=N2)CC1(C)C	REAL300004320140	0	47	0.0	-70.73	357.15	4.38	-66.35
C[N@H+]1CCN(CCNC(=O)C2=CC(C(=O)[O-])=CC=N2)CC1(C)C	REAL300004320140	1	47	0.0	-70.68	357.14	4.38	-66.30
C[N@@H+]1CCN(CCNC(=O)C23CC(C(=O)[O-])(C2)C3)CC1(C)C	REAL300004320141	0	49	0.0	-70.57	362.99	5.67	-64.90
C[N@H+]1CCN(CCNC(=O)C23CC(C(=O)[O-])(C2)C3)CC1(C)C	REAL300004320141	1	49	0.0	-70.61	362.99	5.67	-64.94
C[N@@H+]1CCN(CCNC(=O)CC2CCC(C(=O)[O-])CC2)CC1(C)C	REAL300004320142	0	57	0.0	-74.03	400.70	6.70	-67.33
C[N@H+]1CCN(CCNC(=O)CC2CCC(C(=O)[O-])CC2)CC1(C)C	REAL300004320142	1	57	0.0	-77.51	404.34	7.02	-70.49
C[N@@H+]1CCN(CCNC(=O)C23CCC(C(=O)[O-])(CC2)C3)CC1(C)C	REAL300004320143	0	55	0.0	-68.10	393.47	6.46	-61.64
C[N@H+]1CCN(CCNC(=O)C23CCC(C(=O)[O-])(CC2)C3)CC1(C)C	REAL300004320143	1	55	0.0	-79.07	393.50	6.46	-72.61
C[N@@H+]1CCN(CCNC(=O)C23CCC(C(=O)[O-])(CC2)CC3)CC1(C)C	REAL300004320144	0	58	0.0	-73.61	403.13	7.00	-66.61
C[N@H+]1CCN(CCNC(=O)C23CCC(C(=O)[O-])(CC2)CC3)CC1(C)C	REAL300004320144	1	58	0.0	-73.57	403.12	6.99	-66.58
C[N@@H+]1CCN(CCNC(=O)CC(C)(C)CC(=O)[O-])CC1(C)C	REAL300004320145	0	53	0.0	-68.04	365.05	5.20	-62.84
C[N@H+]1CCN(CCNC(=O)CC(C)(C)CC(=O)[O-])CC1(C)C	REAL300004320145	1	53	0.0	-70.03	367.56	5.37	-64.66
C[N@@H+]1CCN(CCNC(=O)C2=CC=NC3=C(C(=O)[O-])C=NN32)CC1(C)C	REAL300004320146	0	50	0.0	-75.73	381.42	5.39	-70.34
C[N@H+]1CCN(CCNC(=O)C2=CC=NC3=C(C(=O)[O-])C=NN32)CC1(C)C	REAL300004320146	1	50	0.0	-75.76	380.26	5.24	-70.52
C[N@@H+]1CCN(CCNC(=O)C2=C(CC(=O)[O-])C3=CC=CC=C3N2)CC1(C)C	REAL300004320147	0	55	0.0	-81.21	411.69	6.81	-74.40
C[N@H+]1CCN(CCNC(=O)C2=C(CC(=O)[O-])C3=CC=CC=C3N2)CC1(C)C	REAL300004320147	1	55	0.0	-79.56	411.68	6.79	-72.77
C[N@@H+]1CCN(CCNC(=O)C2=NOC(C(=O)[O-])=C2)CC1(C)C	REAL300004320148	0	44	0.0	-61.91	340.42	3.65	-58.26
C[N@H+]1CCN(CCNC(=O)C2=NOC(C(=O)[O-])=C2)CC1(C)C	REAL300004320148	1	44	0.0	-61.44	339.27	3.51	-57.93
C[N@@H+]1CCN(CCNC(=O)C2(C(=O)[O-])CCCC2)CC1(C)C	REAL300004320149	0	51	0.0	-58.91	362.26	5.79	-53.12
C[N@H+]1CCN(CCNC(=O)C2(C(=O)[O-])CCCC2)CC1(C)C	REAL300004320149	1	51	0.0	-59.52	361.97	5.45	-54.07
C[N@@H+]1CCN(CCNC(=O)CC2CCCC3=CC=C(C(=O)[O-])C=C32)CC1(C)C	REAL300004320150	0	61	0.0	-73.48	438.52	8.98	-64.50
C[N@H+]1CCN(CCNC(=O)CC2CCCC3=CC=C(C(=O)[O-])C=C32)CC1(C)C	REAL300004320150	1	61	0.0	-71.99	438.52	8.98	-63.01
CC1=C(C(=O)NCCN2CC[N@@H+](C)C(C)(C)C2)C=C(C(=O)[O-])O1	REAL300004320151	0	48	0.0	-66.93	362.69	5.21	-61.72
CC1=C(C(=O)NCCN2CC[N@H+](C)C(C)(C)C2)C=C(C(=O)[O-])O1	REAL300004320151	1	48	0.0	-66.69	361.53	5.08	-61.61
CC1=C(C(=O)[O-])OC(C(=O)NCCN2CC[N@@H+](C)C(C)(C)C2)=C1	REAL300004320152	0	48	0.0	-63.35	363.90	5.06	-58.29
CC1=C(C(=O)[O-])OC(C(=O)NCCN2CC[N@H+](C)C(C)(C)C2)=C1	REAL300004320152	1	48	0.0	-63.22	362.75	4.92	-58.30
C[N@@H+]1CCN(CCNC(=O)CN2C=C(C(=O)[O-])C=N2)CC1(C)C	REAL300004320153	0	48	0.0	-76.90	362.63	3.91	-72.99
C[N@H+]1CCN(CCNC(=O)CN2C=C(C(=O)[O-])C=N2)CC1(C)C	REAL300004320153	1	48	0.0	-79.32	365.14	4.09	-75.23
C[N@@H+]1CCN(CCNC(=O)C2=CC=C(C=CC(=O)[O-])O2)CC1(C)C	REAL300004320154	0	49	0.0	-66.38	379.11	5.67	-60.71
C[N@H+]1CCN(CCNC(=O)C2=CC=C(C=CC(=O)[O-])O2)CC1(C)C	REAL300004320154	1	49	0.0	-66.30	377.95	5.53	-60.77
C[N@@H+]1CCN(CCNC(=O)C2(C(=O)[O-])CC3(CCC3)C2)CC1(C)C	REAL300004320155	0	55	0.0	-59.83	390.68	6.78	-53.05
C[N@H+]1CCN(CCNC(=O)C2(C(=O)[O-])CC3(CCC3)C2)CC1(C)C	REAL300004320155	1	55	0.0	-56.61	389.54	6.65	-49.96
C[N@@H+]1CCN(CCNC(=O)C2=CC=C(OCC(=O)[O-])C=C2)CC1(C)C	REAL300004320156	0	52	0.0	-70.27	386.90	6.05	-64.22
C[N@H+]1CCN(CCNC(=O)C2=CC=C(OCC(=O)[O-])C=C2)CC1(C)C	REAL300004320156	1	52	0.0	-71.98	390.55	6.37	-65.61
C[N@@H+]1CCN(CCNC(=O)C2CC(C(=O)[O-])=NN2C2=CC=CC=C2)CC1(C)C	REAL300004320157	0	57	0.0	-78.91	427.72	6.65	-72.26
C[N@H+]1CCN(CCNC(=O)C2CC(C(=O)[O-])=NN2C2=CC=CC=C2)CC1(C)C	REAL300004320157	1	57	0.0	-80.88	426.56	6.51	-74.37
C[N@@H+]1CCN(CCNC(=O)CCSCC(=O)[O-])CC1(C)C	REAL300004320158	0	48	0.0	-67.68	365.73	4.96	-62.72
C[N@H+]1CCN(CCNC(=O)CCSCC(=O)[O-])CC1(C)C	REAL300004320158	1	48	0.0	-69.17	368.23	5.13	-64.04
C[N@@H+]1CCN(CCNC(=O)C2=CC=C(C(=O)[O-])C=N2)CC1(C)C	REAL300004320159	0	47	0.0	-63.93	356.96	4.36	-59.57
C[N@H+]1CCN(CCNC(=O)C2=CC=C(C(=O)[O-])C=N2)CC1(C)C	REAL300004320159	1	47	0.0	-63.60	355.81	4.21	-59.39
CN1N=C(C(=O)[O-])C=C1C(=O)NCCN1CC[N@H+](C)C(C)(C)C1	REAL300004320160	0	48	0.0	-71.36	360.84	3.60	-67.76
CN1N=C(C(=O)[O-])C=C1C(=O)NCCN1CC[N@@H+](C)C(C)(C)C1	REAL300004320160	1	48	0.0	-71.05	358.33	3.43	-67.62
C[C@@H]1C[C@H](C(=O)NCCN2CC[N@H+](C)C(C)(C)C2)O[C@H]1C(=O)[O-]	REAL300004320161	0	52	0.0	-78.80	381.79	5.58	-73.22
C[C@@H]1C[C@H](C(=O)NCCN2CC[N@@H+](C)C(C)(C)C2)O[C@H]1C(=O)[O-]	REAL300004320161	1	52	0.0	-75.58	378.13	5.27	-70.31
C[N@@H+]1CCN(CCNC(=O)C(C)(C)CCC(=O)[O-])CC1(C)C	REAL300004320162	0	53	0.0	-72.81	373.86	5.33	-67.48
C[N@H+]1CCN(CCNC(=O)C(C)(C)CCC(=O)[O-])CC1(C)C	REAL300004320162	1	53	0.0	-75.00	376.37	5.50	-69.50
C[N@@H+]1CCN(CCNC(=O)C2=CC=C(CC(=O)[O-])C=C2)CC1(C)C	REAL300004320163	0	51	0.0	-68.16	378.07	6.54	-61.62
C[N@H+]1CCN(CCNC(=O)C2=CC=C(CC(=O)[O-])C=C2)CC1(C)C	REAL300004320163	1	51	0.0	-70.24	381.72	6.86	-63.38
C[N@@H+]1CCN(CCNC(=O)C2=CC=C(C=CC(=O)[O-])C=C2)CC1(C)C	REAL300004320164	0	52	0.0	-72.18	387.97	7.07	-65.11
C[N@H+]1CCN(CCNC(=O)C2=CC=C(C=CC(=O)[O-])C=C2)CC1(C)C	REAL300004320164	1	52	0.0	-73.59	391.62	7.39	-66.20
C[N@@H+]1CCN(CCNC(=O)C=CC2=CC(C(=O)[O-])=CO2)CC1(C)C	REAL300004320165	0	49	0.0	-70.64	374.96	5.21	-65.43
C[N@H+]1CCN(CCNC(=O)C=CC2=CC(C(=O)[O-])=CO2)CC1(C)C	REAL300004320165	1	49	0.0	-72.00	377.47	5.38	-66.62
C[N@@H+]1CCN(CCNC(=O)C2=CC=CC=C2CCC(=O)[O-])CC1(C)C	REAL300004320166	0	54	0.0	-72.37	390.89	7.29	-65.08
C[N@H+]1CCN(CCNC(=O)C2=CC=CC=C2CCC(=O)[O-])CC1(C)C	REAL300004320166	1	54	0.0	-76.45	393.39	7.45	-69.00
C[N@@H+]1CCN(CCNC(=O)COCC2=C(C(=O)[O-])N=CO2)CC1(C)C	REAL300004320167	0	51	0.0	-79.18	388.66	1.51	-77.67
C[N@H+]1CCN(CCNC(=O)COCC2=C(C(=O)[O-])N=CO2)CC1(C)C	REAL300004320167	1	51	0.0	-83.09	392.31	1.83	-81.26
C[N@@H+]1CCN(CCNC(=O)C=CC2=CC=C(C(=O)[O-])O2)CC1(C)C	REAL300004320168	0	49	0.0	-68.91	376.50	5.58	-63.33
C[N@H+]1CCN(CCNC(=O)C=CC2=CC=C(C(=O)[O-])O2)CC1(C)C	REAL300004320168	1	49	0.0	-69.54	379.01	5.76	-63.78
C[N@@H+]1CCN(CCNC(=O)[C@H]2CC[C@@H](C(=O)[O-])C2)CC1(C)C	REAL300004320169	0	51	0.0	-77.70	366.85	5.69	-72.01
C[N@H+]1CCN(CCNC(=O)[C@H]2CC[C@@H](C(=O)[O-])C2)CC1(C)C	REAL300004320169	1	51	0.0	-74.01	363.19	5.37	-68.64
CC1=CC=C(C(=O)NCCN2CC[N@@H+](C)C(C)(C)C2)C=C1C(=O)[O-]	REAL300004320170	0	51	0.0	-80.80	375.54	6.62	-74.18
CC1=CC=C(C(=O)NCCN2CC[N@H+](C)C(C)(C)C2)C=C1C(=O)[O-]	REAL300004320170	1	51	0.0	-80.77	375.53	6.62	-74.15
C[N@@H+]1CCN(CCNC(=O)C2=CN=CC(C(=O)[O-])=C2)CC1(C)C	REAL300004320171	0	47	0.0	-70.87	351.06	3.97	-66.90
C[N@H+]1CCN(CCNC(=O)C2=CN=CC(C(=O)[O-])=C2)CC1(C)C	REAL300004320171	1	47	0.0	-72.64	353.56	4.14	-68.50
CC1=NC=C(C(=O)[O-])C=C1C(=O)NCCN1CC[N@@H+](C)C(C)(C)C1	REAL300004320172	0	50	0.0	-61.64	371.00	4.95	-56.69
CC1=NC=C(C(=O)[O-])C=C1C(=O)NCCN1CC[N@H+](C)C(C)(C)C1	REAL300004320172	1	50	0.0	-61.79	369.84	4.80	-56.99
C[N@@H+]1CCN(CCNC(=O)CN2C=CC(C(=O)[O-])=N2)CC1(C)C	REAL300004320173	0	48	0.0	-85.73	361.97	3.94	-81.79
C[N@H+]1CCN(CCNC(=O)CN2C=CC(C(=O)[O-])=N2)CC1(C)C	REAL300004320173	1	48	0.0	-88.36	364.48	4.11	-84.25
C[N@@H+]1CCN(CCNC(=O)CCCN2C=CC(C(=O)[O-])=N2)CC1(C)C	REAL300004320174	0	54	0.0	-86.80	405.58	5.31	-81.49
C[N@H+]1CCN(CCNC(=O)CCCN2C=CC(C(=O)[O-])=N2)CC1(C)C	REAL300004320174	1	54	0.0	-90.21	409.22	5.62	-84.59
C[N@@H+]1CCN(CCNC(=O)[C@H]2CC[C@@H](CCC(=O)[O-])O2)CC1(C)C	REAL300004320175	0	55	0.0	-75.90	399.71	5.72	-70.18
C[N@H+]1CCN(CCNC(=O)[C@H]2CC[C@@H](CCC(=O)[O-])O2)CC1(C)C	REAL300004320175	1	55	0.0	-75.93	399.71	5.72	-70.21
C[N@@H+]1CCN(CCNC(=O)CC[C@@H]2C[C@H](C(=O)[O-])CO2)CC1(C)C	REAL300004320176	0	55	0.0	-73.00	402.36	4.90	-68.10
C[N@H+]1CCN(CCNC(=O)CC[C@@H]2C[C@H](C(=O)[O-])CO2)CC1(C)C	REAL300004320176	1	55	0.0	-72.18	402.36	4.90	-67.28
CC1=C(C(=O)NCCN2CC[N@@H+](C)C(C)(C)C2)OC(C(=O)[O-])=C1	REAL300004320177	0	48	0.0	-63.41	363.79	5.17	-58.24
CC1=C(C(=O)NCCN2CC[N@H+](C)C(C)(C)C2)OC(C(=O)[O-])=C1	REAL300004320177	1	48	0.0	-63.38	363.78	5.17	-58.21
C[N@@H+]1CCN(CCNC(=O)[C@@H]2C3C=CC(CC3)[C@@H]2C(=O)[O-])CC1(C)C	REAL300004320178	0	56	0.0	-59.04	381.41	7.28	-51.76
C[N@H+]1CCN(CCNC(=O)[C@@H]2C3C=CC(CC3)[C@@H]2C(=O)[O-])CC1(C)C	REAL300004320178	1	56	0.0	-54.63	382.56	7.43	-47.20
C[N@@H+]1CCN(CCNC(=O)[C@H]2CCCC[C@H]2C(=O)[O-])CC1(C)C	REAL300004320179	0	54	0.0	-70.49	369.25	6.53	-63.96
C[N@H+]1CCN(CCNC(=O)[C@H]2CCCC[C@H]2C(=O)[O-])CC1(C)C	REAL300004320179	1	54	0.0	-75.89	372.93	6.84	-69.05
C[N@@H+]1CCN(CCNC(=O)C2(C(=O)[O-])CC2C2=CC=CC=C2)CC1(C)C	REAL300004320181	0	55	0.0	-56.55	398.18	7.64	-48.91
C[N@H+]1CCN(CCNC(=O)C2(C(=O)[O-])CC2C2=CC=CC=C2)CC1(C)C	REAL300004320181	1	55	0.0	-56.95	400.69	7.81	-49.14
C[N@@H+]1CCN(CCNC(=O)C2=C(CC(=O)[O-])C3=CC=CC=C3N2)CC1(C)C	REAL300004320182	0	55	0.0	-81.21	411.69	6.81	-74.40
C[N@H+]1CCN(CCNC(=O)C2=C(CC(=O)[O-])C3=CC=CC=C3N2)CC1(C)C	REAL300004320182	1	55	0.0	-79.56	411.68	6.79	-72.77
C[N@@H+]1CCN(CCNC(=O)CN2C=C(C(=O)[O-])C3=CC=CC=C32)CC1(C)C	REAL300004320183	0	55	0.0	-86.52	413.91	7.89	-78.63
C[N@H+]1CCN(CCNC(=O)CN2C=C(C(=O)[O-])C3=CC=CC=C32)CC1(C)C	REAL300004320183	1	55	0.0	-88.41	416.41	8.06	-80.35
C[N@@H+]1CCN(CCNC(=O)C2CC3(CC3C(=O)[O-])C2)CC1(C)C	REAL300004320184	0	52	0.0	-72.90	383.29	6.49	-66.41
C[N@H+]1CCN(CCNC(=O)C2CC3(CC3C(=O)[O-])C2)CC1(C)C	REAL300004320184	1	52	0.0	-74.11	383.28	6.49	-67.62
CC(C)[C@@]1(C(=O)[O-])C[C@@H]1C(=O)NCCN1CC[N@H+](C)C(C)(C)C1	REAL300004320185	0	54	0.0	-72.97	392.80	7.14	-65.83
CC(C)[C@@]1(C(=O)[O-])C[C@@H]1C(=O)NCCN1CC[N@@H+](C)C(C)(C)C1	REAL300004320185	1	54	0.0	-69.36	389.14	6.83	-62.53
CC1=CC=C(C(=O)[O-])C=C1C(=O)NCCN1CC[N@@H+](C)C(C)(C)C1	REAL300004320186	0	51	0.0	-64.13	375.59	6.77	-57.36
CC1=CC=C(C(=O)[O-])C=C1C(=O)NCCN1CC[N@H+](C)C(C)(C)C1	REAL300004320186	1	51	0.0	-64.34	374.44	6.61	-57.73
C[N@@H+]1CCN(CCNC(=O)C2CC(C)(C(=O)[O-])C2)CC1(C)C	REAL300004320187	0	51	0.0	-73.31	367.27	5.21	-68.10
C[N@H+]1CCN(CCNC(=O)C2CC(C)(C(=O)[O-])C2)CC1(C)C	REAL300004320187	1	51	0.0	-77.09	370.93	5.54	-71.55
C[N@@H+]1CCN(CCNC(=O)C2=C(C(=O)[O-])SC=C2)CC1(C)C	REAL300004320188	0	45	0.0	-79.65	347.01	6.03	-73.62
C[N@H+]1CCN(CCNC(=O)C2=C(C(=O)[O-])SC=C2)CC1(C)C	REAL300004320188	1	45	0.0	-78.67	345.85	5.90	-72.77
C[N@@H+]1CCN(CCNC(=O)C2=CC(C(=O)[O-])=NN2)CC1(C)C	REAL300004320189	0	45	0.0	-74.24	339.76	2.19	-72.05
C[N@H+]1CCN(CCNC(=O)C2=CC(C(=O)[O-])=NN2)CC1(C)C	REAL300004320189	1	45	0.0	-75.52	342.27	2.36	-73.16
CC1=C(C(=O)[O-])C=NC=C1C(=O)NCCN1CC[N@@H+](C)C(C)(C)C1	REAL300004320190	0	50	0.0	-71.51	365.22	4.85	-66.66
CC1=C(C(=O)[O-])C=NC=C1C(=O)NCCN1CC[N@H+](C)C(C)(C)C1	REAL300004320190	1	50	0.0	-70.62	364.07	4.71	-65.91
CC1=CC(C(=O)[O-])=CC=C1C(=O)NCCN1CC[N@@H+](C)C(C)(C)C1	REAL300004320191	0	51	0.0	-72.33	375.57	6.77	-65.56
CC1=CC(C(=O)[O-])=CC=C1C(=O)NCCN1CC[N@H+](C)C(C)(C)C1	REAL300004320191	1	51	0.0	-72.25	375.56	6.76	-65.49
C[N@@H+]1CCN(CCNC(=O)C2=CC=C(C(=O)[O-])C=C2Cl)CC1(C)C	REAL300004320192	0	48	0.0	-70.83	372.04	6.60	-64.23
C[N@H+]1CCN(CCNC(=O)C2=CC=C(C(=O)[O-])C=C2Cl)CC1(C)C	REAL300004320192	1	48	0.0	-70.87	372.02	6.59	-64.28
C[N@@H+]1CCN(CCNC(=O)C2CC3(CC(C(=O)[O-])C3)C2)CC1(C)C	REAL300004320193	0	55	0.0	-72.69	400.16	6.95	-65.74
C[N@H+]1CCN(CCNC(=O)C2CC3(CC(C(=O)[O-])C3)C2)CC1(C)C	REAL300004320193	1	55	0.0	-72.74	400.20	6.93	-65.81
COC1=CC(C(=O)[O-])=NC(C(=O)NCCN2CC[N@H+](C)C(C)(C)C2)=C1	REAL300004320194	0	51	0.0	-61.71	386.25	3.54	-58.17
COC1=CC(C(=O)[O-])=NC(C(=O)NCCN2CC[N@@H+](C)C(C)(C)C2)=C1	REAL300004320194	1	51	0.0	-61.73	387.40	3.69	-58.04
CN1C(C(=O)[O-])=CC=C1C(=O)NCCN1CC[N@H+](C)C(C)(C)C1	REAL300004320195	0	49	0.0	-72.43	362.38	5.29	-67.14
CN1C(C(=O)[O-])=CC=C1C(=O)NCCN1CC[N@@H+](C)C(C)(C)C1	REAL300004320195	1	49	0.0	-72.26	362.39	5.29	-66.97
C[N@@H+]1CCN(CCNC(=O)C2(C(=O)[O-])CC=CC2)CC1(C)C	REAL300004320196	0	49	0.0	-58.44	352.36	5.30	-53.14
C[N@H+]1CCN(CCNC(=O)C2(C(=O)[O-])CC=CC2)CC1(C)C	REAL300004320196	1	49	0.0	-58.81	354.87	5.48	-53.33
C[N@@H+]1CCN(CCNC(=O)C2=CC=C(CCC(=O)[O-])C=C2)CC1(C)C	REAL300004320197	0	54	0.0	-69.72	399.47	7.35	-62.37
C[N@H+]1CCN(CCNC(=O)C2=CC=C(CCC(=O)[O-])C=C2)CC1(C)C	REAL300004320197	1	54	0.0	-71.48	403.12	7.66	-63.82
CC1=NNC(C(=O)NCCN2CC[N@@H+](C)C(C)(C)C2)=C1C(=O)[O-]	REAL300004320198	0	48	0.0	-71.29	351.45	3.59	-67.70
CC1=NNC(C(=O)NCCN2CC[N@H+](C)C(C)(C)C2)=C1C(=O)[O-]	REAL300004320198	1	48	0.0	-74.03	353.95	3.76	-70.27
C[N@@H+]1CCN(CCNC(=O)CC2(CC(=O)[O-])CC2)CC1(C)C	REAL300004320199	0	51	0.0	-64.78	372.15	5.81	-58.97
C[N@H+]1CCN(CCNC(=O)CC2(CC(=O)[O-])CC2)CC1(C)C	REAL300004320199	1	51	0.0	-66.69	370.99	5.66	-61.03
C[N@@H+]1CCN(CCNC(=O)C2CC3(C2)C(C(=O)[O-])C3(F)F)CC1(C)C	REAL300004320200	0	52	0.0	-77.44	389.06	7.28	-70.16
C[N@H+]1CCN(CCNC(=O)C2CC3(C2)C(C(=O)[O-])C3(F)F)CC1(C)C	REAL300004320200	1	52	0.0	-64.80	392.52	6.43	-58.37
C[N@@H+]1CCN(CCNC(=O)C2=CSC(C(=O)[O-])=N2)CC1(C)C	REAL300004320201	0	44	0.0	-61.00	349.22	3.23	-57.77
C[N@H+]1CCN(CCNC(=O)C2=CSC(C(=O)[O-])=N2)CC1(C)C	REAL300004320201	1	44	0.0	-60.91	348.07	3.09	-57.82
CC1=C(C(=O)NCCN2CC[N@@H+](C)C(C)(C)C2)C=C(C(=O)[O-])S1	REAL300004320202	0	48	0.0	-64.61	369.98	5.93	-58.68
CC1=C(C(=O)NCCN2CC[N@H+](C)C(C)(C)C2)C=C(C(=O)[O-])S1	REAL300004320202	1	48	0.0	-64.43	367.66	5.78	-58.65
C[N@@H+]1CCN(CCNC(=O)C2=CC3=C(SC(C(=O)[O-])=C3)S2)CC1(C)C	REAL300004320203	0	48	0.0	-72.58	389.37	6.66	-65.92
C[N@H+]1CCN(CCNC(=O)C2=CC3=C(SC(C(=O)[O-])=C3)S2)CC1(C)C	REAL300004320203	1	48	0.0	-72.59	389.35	6.66	-65.93
COC1=CC(C(=O)[O-])=C(Cl)C(C(=O)NCCN2CC[N@H+](C)C(C)(C)C2)=C1	REAL300004320204	0	52	0.0	-73.74	396.11	5.63	-68.11
COC1=CC(C(=O)[O-])=C(Cl)C(C(=O)NCCN2CC[N@@H+](C)C(C)(C)C2)=C1	REAL300004320204	1	52	0.0	-74.63	397.26	5.76	-68.87
CC1=C(C(=O)[O-])C=CC(F)=C1C(=O)NCCN1CC[N@@H+](C)C(C)(C)C1	REAL300004320205	0	51	0.0	-64.88	383.68	6.17	-58.71
CC1=C(C(=O)[O-])C=CC(F)=C1C(=O)NCCN1CC[N@H+](C)C(C)(C)C1	REAL300004320205	1	51	0.0	-66.44	386.18	6.35	-60.09
C[N@@H+]1CCN(CCNC(=O)C2=CC3=C(C(=O)[O-])C=CC=C3S2)CC1(C)C	REAL300004320206	0	51	0.0	-80.70	394.72	7.36	-73.34
C[N@H+]1CCN(CCNC(=O)C2=CC3=C(C(=O)[O-])C=CC=C3S2)CC1(C)C	REAL300004320206	1	51	0.0	-79.51	393.57	7.22	-72.29
C[N@@H+]1CCN(CCNC(=O)CCC2=CC=CN=C2C(=O)[O-])CC1(C)C	REAL300004320207	0	53	0.0	-73.52	389.57	5.23	-68.29
C[N@H+]1CCN(CCNC(=O)CCC2=CC=CN=C2C(=O)[O-])CC1(C)C	REAL300004320207	1	53	0.0	-77.14	393.22	5.55	-71.59
C[N@@H+]1CCN(CCNC(=O)C23CC(C(=O)[O-])(C2)CO3)CC1(C)C	REAL300004320208	0	50	0.0	-66.74	369.87	3.65	-63.09
C[N@H+]1CCN(CCNC(=O)C23CC(C(=O)[O-])(C2)CO3)CC1(C)C	REAL300004320208	1	50	0.0	-66.16	368.71	3.50	-62.66
C[N@@H+]1CCN(CCNC(=O)/C=C/C2=CC=C(C(=O)[O-])C=C2)CC1(C)C	REAL300004320209	0	52	0.0	-75.96	394.07	7.28	-68.68
C[N@H+]1CCN(CCNC(=O)/C=C/C2=CC=C(C(=O)[O-])C=C2)CC1(C)C	REAL300004320209	1	52	0.0	-75.39	392.92	7.14	-68.25
C[N@@H+]1CCN(CCNC(=O)C2(C(=O)[O-])CC3(CCC3)C2)CC1(C)C	REAL300004320210	0	55	0.0	-59.83	390.68	6.78	-53.05
C[N@H+]1CCN(CCNC(=O)C2(C(=O)[O-])CC3(CCC3)C2)CC1(C)C	REAL300004320210	1	55	0.0	-56.61	389.54	6.65	-49.96
CN1N=CC(C(=O)[O-])=C1C(=O)NCCN1CC[N@H+](C)C(C)(C)C1	REAL300004320211	0	48	0.0	-68.67	364.37	3.36	-65.31
CN1N=CC(C(=O)[O-])=C1C(=O)NCCN1CC[N@@H+](C)C(C)(C)C1	REAL300004320211	1	48	0.0	-73.82	365.53	3.51	-70.31
C[N@@H+]1CCN(CCNC(=O)C2=CC3=C(N2)C(C(=O)[O-])=CS3)CC1(C)C	REAL300004320212	0	49	0.0	-65.62	384.72	5.10	-60.52
C[N@H+]1CCN(CCNC(=O)C2=CC3=C(N2)C(C(=O)[O-])=CS3)CC1(C)C	REAL300004320212	1	49	0.0	-65.62	384.71	5.10	-60.52
C[N@@H+]1CCN(CCNC(=O)C2=CC3=C(C=C(C(=O)[O-])S3)N2)CC1(C)C	REAL300004320213	0	49	0.0	-73.14	384.91	5.23	-67.91
C[N@H+]1CCN(CCNC(=O)C2=CC3=C(C=C(C(=O)[O-])S3)N2)CC1(C)C	REAL300004320213	1	49	0.0	-73.12	384.90	5.23	-67.89
C[N@@H+]1CCN(CCNC(=O)C2=CC3=C(N2)C(C(=O)[O-])=CO3)CC1(C)C	REAL300004320214	0	49	0.0	-66.58	376.08	4.24	-62.34
C[N@H+]1CCN(CCNC(=O)C2=CC3=C(N2)C(C(=O)[O-])=CO3)CC1(C)C	REAL300004320214	1	49	0.0	-66.55	376.07	4.24	-62.31
CC1=C(C(=O)[O-])C=CC=C1C(=O)NCCN1CC[N@@H+](C)C(C)(C)C1	REAL300004320215	0	51	0.0	-78.30	369.70	6.64	-71.66
CC1=C(C(=O)[O-])C=CC=C1C(=O)NCCN1CC[N@H+](C)C(C)(C)C1	REAL300004320215	1	51	0.0	-78.15	369.70	6.64	-71.51
C[N@@H+]1CCN(CCNC(=O)C=CC2=CC=C(C(=O)[O-])N=C2)CC1(C)C	REAL300004320216	0	51	0.0	-76.18	386.19	5.19	-70.99
C[N@H+]1CCN(CCNC(=O)C=CC2=CC=C(C(=O)[O-])N=C2)CC1(C)C	REAL300004320216	1	51	0.0	-77.09	388.70	5.36	-71.73
C=C1CCC1(C(=O)[O-])C(=O)NCCN1CC[N@@H+](C)C(C)(C)C1	REAL300004320217	0	49	0.0	-58.33	356.08	5.24	-53.09
C=C1CCC1(C(=O)[O-])C(=O)NCCN1CC[N@H+](C)C(C)(C)C1	REAL300004320217	1	49	0.0	-60.74	359.71	5.56	-55.18
C[N@@H+]1CCN(CCNC(=O)C2=CC(C(=O)[O-])=CS2)CC1(C)C	REAL300004320218	0	45	0.0	-76.50	352.77	5.10	-71.40
C[N@H+]1CCN(CCNC(=O)C2=CC(C(=O)[O-])=CS2)CC1(C)C	REAL300004320218	1	45	0.0	-75.54	351.62	4.95	-70.59
C[N@@H+]1CCN(CCNC(=O)[C@@H]2[C@H]3CC[C@H](O3)[C@@H]2C(=O)[O-])CC1(C)C	REAL300004320219	0	53	0.0	-73.91	379.82	4.47	-69.44
C[N@H+]1CCN(CCNC(=O)[C@@H]2[C@H]3CC[C@H](O3)[C@@H]2C(=O)[O-])CC1(C)C	REAL300004320219	1	53	0.0	-68.95	379.82	4.46	-64.49
C[N@@H+]1CCN(CCNC(=O)C2=CC=CC3=C(C(=O)[O-])C=CC=C23)CC1(C)C	REAL300004320220	0	54	0.0	-77.90	395.56	8.15	-69.75
C[N@H+]1CCN(CCNC(=O)C2=CC=CC3=C(C(=O)[O-])C=CC=C23)CC1(C)C	REAL300004320220	1	54	0.0	-77.21	394.40	8.01	-69.20
CC(C)[C@]1(C(=O)NCCN2CC[N@H+](C)C(C)(C)C2)C[C@H]1C(=O)[O-]	REAL300004320221	0	54	0.0	-73.31	386.36	6.11	-67.20
CC(C)[C@]1(C(=O)NCCN2CC[N@@H+](C)C(C)(C)C2)C[C@H]1C(=O)[O-]	REAL300004320221	1	54	0.0	-77.33	386.39	6.10	-71.23
CC1=CC(C(=O)[O-])=CC=C1CC(=O)NCCN1CC[N@@H+](C)C(C)(C)C1	REAL300004320222	0	54	0.0	-79.66	397.27	6.91	-72.75
CC1=CC(C(=O)[O-])=CC=C1CC(=O)NCCN1CC[N@H+](C)C(C)(C)C1	REAL300004320222	1	54	0.0	-83.09	400.92	7.23	-75.86
C[N@@H+]1CCN(CCNC(=O)CC2=CC(C(=O)[O-])=CS2)CC1(C)C	REAL300004320223	0	48	0.0	-76.41	372.11	5.59	-70.82
C[N@H+]1CCN(CCNC(=O)CC2=CC(C(=O)[O-])=CS2)CC1(C)C	REAL300004320223	1	48	0.0	-79.37	374.62	5.76	-73.61
C[N@@H+]1CCN(CCNC(=O)CC2=CC=C(C(=O)[O-])C(F)=C2)CC1(C)C	REAL300004320224	0	51	0.0	-81.24	385.11	6.47	-74.77
C[N@H+]1CCN(CCNC(=O)CC2=CC=C(C(=O)[O-])C(F)=C2)CC1(C)C	REAL300004320224	1	51	0.0	-84.49	388.76	6.79	-77.70
C[N@@H+]1CCN(CCNC(=O)[C@H]2[C@@H](C(=O)[O-])C2(C)C)CC1(C)C	REAL300004320225	0	51	0.0	-71.99	366.87	5.69	-66.30
C[N@H+]1CCN(CCNC(=O)[C@H]2[C@@H](C(=O)[O-])C2(C)C)CC1(C)C	REAL300004320225	1	51	0.0	-68.18	366.85	5.67	-62.51
C[N@@H+]1CCN(CCNC(=O)C2=C3CCCCC3=C(C(=O)[O-])S2)CC1(C)C	REAL300004320226	0	55	0.0	-67.46	408.56	7.62	-59.84
C[N@H+]1CCN(CCNC(=O)C2=C3CCCCC3=C(C(=O)[O-])S2)CC1(C)C	REAL300004320226	1	55	0.0	-67.28	407.40	7.48	-59.80
C[N@@H+]1CCN(CCNC(=O)C23CCC(C(=O)[O-])(CC2)CC3)CC1(C)C	REAL300004320227	0	58	0.0	-73.61	403.13	7.00	-66.61
C[N@H+]1CCN(CCNC(=O)C23CCC(C(=O)[O-])(CC2)CC3)CC1(C)C	REAL300004320227	1	58	0.0	-73.57	403.12	6.99	-66.58
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O=C([O-])C1CCC[N@H+](CC(=O)NC2=CC=C(N3CCSCC3)C=C2)C1	REAL300004323734	0	50	0.0	-51.88	384.30	8.44	-43.44
O=C([O-])C1CCC[N@@H+](CC(=O)NC2=CC=C(N3CCSCC3)C=C2)C1	REAL300004323734	1	50	0.0	-51.00	378.73	8.46	-42.54
CCC(C)(O)CN(CC1=CC=CC=C1)C(=O)C[N@@H+]1CCCC(C(=O)[O-])C1	REAL300004323905	0	56	0.0	-47.17	410.08	9.19	-37.98
CCC(C)(O)CN(CC1=CC=CC=C1)C(=O)C[N@H+]1CCCC(C(=O)[O-])C1	REAL300004323905	1	56	0.0	-50.11	404.23	9.28	-40.83
CC(CO)C1CCN(C(=O)C[N@@H+]2CCCC(C(=O)[O-])C2)CC1	REAL300004324011	0	50	0.0	-48.91	360.83	5.93	-42.98
CC(CO)C1CCN(C(=O)C[N@H+]2CCCC(C(=O)[O-])C2)CC1	REAL300004324011	1	50	0.0	-49.44	361.21	5.95	-43.49
CN(CC1=CC(C(C)(C)C)=NN1)C(=O)C[N@@H+]1CCCC(C(=O)[O-])C1	REAL300004324119	0	52	0.0	-48.29	390.58	8.32	-39.97
CN(CC1=CC(C(C)(C)C)=NN1)C(=O)C[N@H+]1CCCC(C(=O)[O-])C1	REAL300004324119	1	52	0.0	-50.37	396.79	8.34	-42.03
C[C@@H]1C[N@@H+](CCN(C)C(=O)C2=CC=C(C(=O)[O-])C=C2)C[C@H](C)O1	REAL300004324216	1	47	0.0	-73.62	356.96	8.20	-65.42
C[C@@H]1C[N@H+](CCN(C)C(=O)C2=CC=C(C(=O)[O-])C=C2)C[C@H](C)O1	REAL300004324216	1	47	0.0	-74.91	362.50	8.14	-66.77
C[C@@H]1C[N@@H+](CCN(C)C(=O)C2=CC=CC(OCC(=O)[O-])=C2)C[C@H](C)O1	REAL300004324217	1	51	0.0	-77.26	387.60	8.50	-68.76
C[C@@H]1C[N@H+](CCN(C)C(=O)C2=CC=CC(OCC(=O)[O-])=C2)C[C@H](C)O1	REAL300004324217	1	51	0.0	-75.41	395.41	8.44	-66.97
C[C@@H]1C[N@@H+](CCN(C)C(=O)C2=CC=CC(C(=O)[O-])=C2)C[C@H](C)O1	REAL300004324218	1	47	0.0	-79.85	356.53	8.21	-71.64
C[C@@H]1C[N@H+](CCN(C)C(=O)C2=CC=CC(C(=O)[O-])=C2)C[C@H](C)O1	REAL300004324218	1	47	0.0	-67.25	364.35	8.17	-59.08
CCOC1=CC(C(=O)N(C)CC[N@H+]2C[C@@H](C)O[C@@H](C)C2)=CC=C1OCC(=O)[O-]	REAL300004324222	1	58	0.0	-79.38	446.44	9.11	-70.27
CCOC1=CC(C(=O)N(C)CC[N@@H+]2C[C@@H](C)O[C@@H](C)C2)=CC=C1OCC(=O)[O-]	REAL300004324222	1	58	0.0	-79.25	438.60	9.18	-70.07
C[C@@H]1C[N@@H+](CCN(C)C(=O)CCC2=CC=C(C(=O)[O-])C=C2)C[C@H](C)O1	REAL300004324223	1	53	0.0	-77.16	404.27	9.97	-67.19
C[C@@H]1C[N@H+](CCN(C)C(=O)CCC2=CC=C(C(=O)[O-])C=C2)C[C@H](C)O1	REAL300004324223	1	53	0.0	-78.98	412.47	10.05	-68.93
C[C@@H]1C[N@@H+](CCN(C)C(=O)C=CC2=CC=C(C(=O)[O-])C=C2)C[C@H](C)O1	REAL300004324225	1	51	0.0	-77.41	393.83	9.79	-67.62
C[C@@H]1C[N@H+](CCN(C)C(=O)C=CC2=CC=C(C(=O)[O-])C=C2)C[C@H](C)O1	REAL300004324225	1	51	0.0	-77.38	400.09	9.73	-67.65
C[C@@H]1C[N@@H+](CCN(C)C(=O)CCC2=CC=CC=C2C(=O)[O-])C[C@H](C)O1	REAL300004324230	1	53	0.0	-68.49	395.82	9.70	-58.79
C[C@@H]1C[N@H+](CCN(C)C(=O)CCC2=CC=CC=C2C(=O)[O-])C[C@H](C)O1	REAL300004324230	1	53	0.0	-68.56	403.51	9.76	-58.80
CC1=CC(C(=O)N(C)CC[N@@H+]2C[C@@H](C)O[C@@H](C)C2)=CC(C)=C1OCC(=O)[O-]	REAL300004324231	1	57	0.0	-76.09	433.49	10.05	-66.04
CC1=CC(C(=O)N(C)CC[N@H+]2C[C@@H](C)O[C@@H](C)C2)=CC(C)=C1OCC(=O)[O-]	REAL300004324231	1	57	0.0	-76.49	439.66	10.00	-66.49
C[C@@H]1C[N@@H+](CCN(C)C(=O)CC2=CC=CC(C(=O)[O-])=C2)C[C@H](C)O1	REAL300004324232	1	50	0.0	-76.45	383.16	9.16	-67.29
C[C@@H]1C[N@H+](CCN(C)C(=O)CC2=CC=CC(C(=O)[O-])=C2)C[C@H](C)O1	REAL300004324232	1	50	0.0	-80.43	390.81	9.21	-71.22
C[C@@H]1C[N@@H+](CCN(C)C(=O)C2CCCC(C(=O)[O-])C2)C[C@H](C)O1	REAL300004324233	1	53	0.0	-76.39	380.01	8.49	-67.90
C[C@@H]1C[N@H+](CCN(C)C(=O)C2CCCC(C(=O)[O-])C2)C[C@H](C)O1	REAL300004324233	1	53	0.0	-77.43	382.00	8.39	-69.04
C[C@@H]1C[N@@H+](CCN(C)C(=O)CC(C)(C)CC(=O)[O-])C[C@H](C)O1	REAL300004324236	1	52	0.0	-69.22	367.52	7.91	-61.31
C[C@@H]1C[N@H+](CCN(C)C(=O)CC(C)(C)CC(=O)[O-])C[C@H](C)O1	REAL300004324236	1	52	0.0	-69.74	375.55	7.99	-61.75
C[C@@H]1C[N@@H+](CCN(C)C(=O)[C@H]2CC[C@H](C(=O)[O-])CC2)C[C@H](C)O1	REAL300004324239	1	53	0.0	-71.85	382.95	8.57	-63.28
C[C@@H]1C[N@H+](CCN(C)C(=O)[C@H]2CC[C@H](C(=O)[O-])CC2)C[C@H](C)O1	REAL300004324239	1	53	0.0	-74.40	387.61	8.50	-65.90
C[C@@H]1C[N@@H+](CCN(C)C(=O)C2CCC(C(=O)[O-])CC2)C[C@H](C)O1	REAL300004324240	1	53	0.0	-74.76	371.84	8.24	-66.52
C[C@@H]1C[N@H+](CCN(C)C(=O)C2CCC(C(=O)[O-])CC2)C[C@H](C)O1	REAL300004324240	1	53	0.0	-72.98	381.23	8.41	-64.57
C[C@@H]1C[N@@H+](CCN(C)C(=O)CC2=CC=C(C(=O)[O-])C=C2)C[C@H](C)O1	REAL300004324241	1	50	0.0	-82.15	383.15	9.16	-72.99
C[C@@H]1C[N@H+](CCN(C)C(=O)CC2=CC=C(C(=O)[O-])C=C2)C[C@H](C)O1	REAL300004324241	1	50	0.0	-81.21	390.80	9.22	-71.99
C[C@@H]1C[N@@H+](CCN(C)C(=O)CN2C=C(C(=O)[O-])N=N2)C[C@H](C)O1	REAL300004324242	1	46	0.0	-82.60	360.46	5.11	-77.49
C[C@@H]1C[N@H+](CCN(C)C(=O)CN2C=C(C(=O)[O-])N=N2)C[C@H](C)O1	REAL300004324242	1	46	0.0	-82.09	368.24	5.17	-76.92
C[C@@H]1C[N@@H+](CCN(C)C(=O)C2=CC(Br)=CC(C(=O)[O-])=C2)C[C@H](C)O1	REAL300004324244	1	47	0.0	-72.22	378.25	8.80	-63.42
C[C@@H]1C[N@H+](CCN(C)C(=O)C2=CC(Br)=CC(C(=O)[O-])=C2)C[C@H](C)O1	REAL300004324244	1	47	0.0	-74.44	383.79	8.74	-65.70
C[C@@H]1C[N@@H+](CCN(C)C(=O)C2=CC=C(C(=O)[O-])C=C2)C[C@H](C)O1	REAL300004324245	1	47	0.0	-73.62	356.96	8.20	-65.42
C[C@@H]1C[N@H+](CCN(C)C(=O)C2=CC=C(C(=O)[O-])C=C2)C[C@H](C)O1	REAL300004324245	1	47	0.0	-74.91	362.50	8.14	-66.77
C[C@@H]1C[N@@H+](CCN(C)C(=O)[C@H]2CC[C@@H](C(=O)[O-])C2)C[C@H](C)O1	REAL300004324246	1	50	0.0	-77.27	365.20	7.99	-69.28
C[C@@H]1C[N@H+](CCN(C)C(=O)[C@H]2CC[C@@H](C(=O)[O-])C2)C[C@H](C)O1	REAL300004324246	1	50	0.0	-75.61	374.14	8.02	-67.59
C[C@@H]1C[N@@H+](CCN(C)C(=O)C2=CC=CC(CC(=O)[O-])=C2)C[C@H](C)O1	REAL300004324247	1	50	0.0	-75.27	377.48	8.86	-66.41
C[C@@H]1C[N@H+](CCN(C)C(=O)C2=CC=CC(CC(=O)[O-])=C2)C[C@H](C)O1	REAL300004324247	1	50	0.0	-74.24	386.50	8.93	-65.31
C[C@@H]1C[N@@H+](CCN(C)C(=O)C2=CC=CC=C2C2=CC=CC=C2C(=O)[O-])C[C@H](C)O1	REAL300004324248	1	57	0.0	-71.66	426.22	12.33	-59.33
C[C@@H]1C[N@H+](CCN(C)C(=O)C2=CC=CC=C2C2=CC=CC=C2C(=O)[O-])C[C@H](C)O1	REAL300004324248	1	57	0.0	-70.16	434.07	12.41	-57.75
C[C@@H]1C[N@@H+](CCN(C)C(=O)C23CC(C(=O)[O-])(C2)C3)C[C@H](C)O1	REAL300004324252	1	48	0.0	-71.20	356.78	7.81	-63.39
C[C@@H]1C[N@H+](CCN(C)C(=O)C23CC(C(=O)[O-])(C2)C3)C[C@H](C)O1	REAL300004324252	1	48	0.0	-71.45	364.28	7.89	-63.56
C[C@@H]1C[N@@H+](CCN(C)C(=O)CC2CCC(C(=O)[O-])CC2)C[C@H](C)O1	REAL300004324253	1	56	0.0	-69.18	395.08	9.16	-60.02
C[C@@H]1C[N@H+](CCN(C)C(=O)CC2CCC(C(=O)[O-])CC2)C[C@H](C)O1	REAL300004324253	1	56	0.0	-76.22	411.19	9.50	-66.72
C[C@@H]1C[N@@H+](CCN(C)C(=O)C23CCC(C(=O)[O-])(CC2)C3)C[C@H](C)O1	REAL300004324254	1	54	0.0	-79.18	385.34	8.63	-70.55
C[C@@H]1C[N@H+](CCN(C)C(=O)C23CCC(C(=O)[O-])(CC2)C3)C[C@H](C)O1	REAL300004324254	1	54	0.0	-81.32	391.63	8.60	-72.72
C[C@@H]1C[N@@H+](CCN(C)C(=O)C23CCC(C(=O)[O-])(CC2)CC3)C[C@H](C)O1	REAL300004324255	1	57	0.0	-75.99	394.70	8.98	-67.01
C[C@@H]1C[N@H+](CCN(C)C(=O)C23CCC(C(=O)[O-])(CC2)CC3)C[C@H](C)O1	REAL300004324255	1	57	0.0	-76.25	400.68	8.91	-67.34
C[C@@H]1C[N@@H+](CCN(C)C(=O)CC(C)(C)CC(=O)[O-])C[C@H](C)O1	REAL300004324256	1	52	0.0	-69.22	367.52	7.91	-61.31
C[C@@H]1C[N@H+](CCN(C)C(=O)CC(C)(C)CC(=O)[O-])C[C@H](C)O1	REAL300004324256	1	52	0.0	-69.74	375.55	7.99	-61.75
CC(CC(=O)[O-])CC(=O)N(C)CC[N@H+]1C[C@@H](C)O[C@@H](C)C1	REAL300004324257	1	49	0.0	-70.57	365.80	7.61	-62.96
CC(CC(=O)[O-])CC(=O)N(C)CC[N@@H+]1C[C@@H](C)O[C@@H](C)C1	REAL300004324257	1	49	0.0	-70.15	357.77	7.53	-62.62
C[C@@H]1C[N@@H+](CCN(C)C(=O)C2(C(=O)[O-])CCCC2)C[C@H](C)O1	REAL300004324261	1	50	0.0	-52.30	354.60	7.54	-44.76
C[C@@H]1C[N@H+](CCN(C)C(=O)C2(C(=O)[O-])CCCC2)C[C@H](C)O1	REAL300004324261	1	50	0.0	-52.99	362.09	7.67	-45.32
C[C@@H]1C[N@@H+](CCN(C)C(=O)CC2CCCC3=CC=C(C(=O)[O-])C=C32)C[C@H](C)O1	REAL300004324262	1	60	0.0	-73.51	437.37	11.38	-62.13
C[C@@H]1C[N@H+](CCN(C)C(=O)CC2CCCC3=CC=C(C(=O)[O-])C=C32)C[C@H](C)O1	REAL300004324262	1	60	0.0	-71.89	445.46	11.45	-60.44
C[C@@H]1C[N@@H+](CCN(C)C(=O)CN2C=C(C(=O)[O-])C=N2)C[C@H](C)O1	REAL300004324265	1	47	0.0	-79.27	365.19	6.57	-72.70
C[C@@H]1C[N@H+](CCN(C)C(=O)CN2C=C(C(=O)[O-])C=N2)C[C@H](C)O1	REAL300004324265	1	47	0.0	-78.44	372.85	6.63	-71.81
C[C@@H]1C[N@@H+](CCN(C)C(=O)C2(C(=O)[O-])CC3(CCC3)C2)C[C@H](C)O1	REAL300004324267	1	54	0.0	-47.82	382.27	8.73	-39.09
C[C@@H]1C[N@H+](CCN(C)C(=O)C2(C(=O)[O-])CC3(CCC3)C2)C[C@H](C)O1	REAL300004324267	1	54	0.0	-54.96	390.30	8.79	-46.17
C[C@@H]1C[N@@H+](CCN(C)C(=O)C2=CC=C(OCC(=O)[O-])C=C2)C[C@H](C)O1	REAL300004324268	1	51	0.0	-73.40	387.79	8.39	-65.01
C[C@@H]1C[N@H+](CCN(C)C(=O)C2=CC=C(OCC(=O)[O-])C=C2)C[C@H](C)O1	REAL300004324268	1	51	0.0	-73.95	393.51	8.43	-65.52
C[C@@H]1C[N@@H+](CCN(C)C(=O)C2CC(C(=O)[O-])=NN2C2=CC=CC=C2)C[C@H](C)O1	REAL300004324269	1	56	0.0	-83.80	425.85	9.00	-74.80
C[C@@H]1C[N@H+](CCN(C)C(=O)C2CC(C(=O)[O-])=NN2C2=CC=CC=C2)C[C@H](C)O1	REAL300004324269	1	56	0.0	-78.92	432.46	9.01	-69.91
C[C@@H]1C[N@@H+](CCN(C)C(=O)CCSCC(=O)[O-])C[C@H](C)O1	REAL300004324270	1	47	0.0	-70.09	368.46	7.67	-62.42
C[C@@H]1C[N@H+](CCN(C)C(=O)CCSCC(=O)[O-])C[C@H](C)O1	REAL300004324270	1	47	0.0	-71.25	376.23	7.75	-63.50
C[C@@H]1C[N@@H+](CCN(C)C(=O)C(C)(C)CCC(=O)[O-])C[C@H](C)O1	REAL300004324274	1	52	0.0	-75.48	368.25	7.52	-67.96
C[C@@H]1C[N@H+](CCN(C)C(=O)C(C)(C)CCC(=O)[O-])C[C@H](C)O1	REAL300004324274	1	52	0.0	-77.69	374.72	7.56	-70.13
C[C@@H]1C[N@@H+](CCN(C)C(=O)C2=CC=C(CC(=O)[O-])C=C2)C[C@H](C)O1	REAL300004324275	1	50	0.0	-71.02	378.94	8.90	-62.12
C[C@@H]1C[N@H+](CCN(C)C(=O)C2=CC=C(CC(=O)[O-])C=C2)C[C@H](C)O1	REAL300004324275	1	50	0.0	-69.52	384.68	8.93	-60.59
C[C@@H]1C[N@@H+](CCN(C)C(=O)C2=CC=C(C=CC(=O)[O-])C=C2)C[C@H](C)O1	REAL300004324276	1	51	0.0	-76.76	389.06	9.49	-67.27
C[C@@H]1C[N@H+](CCN(C)C(=O)C2=CC=C(C=CC(=O)[O-])C=C2)C[C@H](C)O1	REAL300004324276	1	51	0.0	-76.83	395.34	9.47	-67.36
C[C@@H]1C[N@@H+](CCN(C)C(=O)C=CC2=CC(C(=O)[O-])=CO2)C[C@H](C)O1	REAL300004324277	1	48	0.0	-73.41	378.35	8.04	-65.37
C[C@@H]1C[N@H+](CCN(C)C(=O)C=CC2=CC(C(=O)[O-])=CO2)C[C@H](C)O1	REAL300004324277	1	48	0.0	-74.73	384.60	7.98	-66.75
C[C@@H]1C[N@@H+](CCN(C)C(=O)C2=CC=CC=C2CCC(=O)[O-])C[C@H](C)O1	REAL300004324278	1	53	0.0	-66.01	395.28	9.61	-56.40
C[C@@H]1C[N@H+](CCN(C)C(=O)C2=CC=CC=C2CCC(=O)[O-])C[C@H](C)O1	REAL300004324278	1	53	0.0	-69.19	404.01	9.64	-59.55
C[C@@H]1C[N@@H+](CCN(C)C(=O)COCC2=C(C(=O)[O-])N=CO2)C[C@H](C)O1	REAL300004324279	1	50	0.0	-81.59	391.26	4.25	-77.34
C[C@@H]1C[N@H+](CCN(C)C(=O)COCC2=C(C(=O)[O-])N=CO2)C[C@H](C)O1	REAL300004324279	1	50	0.0	-80.49	398.91	4.31	-76.18
C[C@@H]1C[N@@H+](CCN(C)C(=O)C=CC2=CC=C(C(=O)[O-])O2)C[C@H](C)O1	REAL300004324280	1	48	0.0	-70.67	379.89	8.36	-62.31
C[C@@H]1C[N@H+](CCN(C)C(=O)C=CC2=CC=C(C(=O)[O-])O2)C[C@H](C)O1	REAL300004324280	1	48	0.0	-71.40	385.90	8.33	-63.07
C[C@@H]1C[N@@H+](CCN(C)C(=O)[C@H]2CC[C@@H](C(=O)[O-])C2)C[C@H](C)O1	REAL300004324281	1	50	0.0	-77.27	365.20	7.99	-69.28
C[C@@H]1C[N@H+](CCN(C)C(=O)[C@H]2CC[C@@H](C(=O)[O-])C2)C[C@H](C)O1	REAL300004324281	1	50	0.0	-75.61	374.14	8.02	-67.59
CC1=CC=C(C(=O)N(C)CC[N@@H+]2C[C@@H](C)O[C@@H](C)C2)C=C1C(=O)[O-]	REAL300004324282	1	50	0.0	-77.54	371.68	8.61	-68.93
CC1=CC=C(C(=O)N(C)CC[N@H+]2C[C@@H](C)O[C@@H](C)C2)C=C1C(=O)[O-]	REAL300004324282	1	50	0.0	-64.90	380.09	8.70	-56.20
C[C@@H]1C[N@@H+](CCN(C)C(=O)CN2C=CC(C(=O)[O-])=N2)C[C@H](C)O1	REAL300004324285	1	47	0.0	-85.79	364.54	6.60	-79.19
C[C@@H]1C[N@H+](CCN(C)C(=O)CN2C=CC(C(=O)[O-])=N2)C[C@H](C)O1	REAL300004324285	1	47	0.0	-84.89	372.21	6.66	-78.23
C[C@@H]1C[N@@H+](CCN(C)C(=O)CCCN2C=CC(C(=O)[O-])=N2)C[C@H](C)O1	REAL300004324286	1	53	0.0	-89.27	408.33	8.03	-81.24
C[C@@H]1C[N@H+](CCN(C)C(=O)CCCN2C=CC(C(=O)[O-])=N2)C[C@H](C)O1	REAL300004324286	1	53	0.0	-91.24	416.11	8.10	-83.14
C[C@@H]1C[N@@H+](CCN(C)C(=O)CC[C@@H]2C[C@H](C(=O)[O-])CO2)C[C@H](C)O1	REAL300004324288	1	54	0.0	-69.92	401.02	7.27	-62.65
C[C@@H]1C[N@H+](CCN(C)C(=O)CC[C@@H]2C[C@H](C(=O)[O-])CO2)C[C@H](C)O1	REAL300004324288	1	54	0.0	-71.42	408.27	7.35	-64.07
C[C@@H]1C[N@@H+](CCN(C)C(=O)[C@@H]2C3C=CC(CC3)[C@@H]2C(=O)[O-])C[C@H](C)O1	REAL300004324290	1	55	0.0	-53.31	383.21	10.06	-43.25
C[C@@H]1C[N@H+](CCN(C)C(=O)[C@@H]2C3C=CC(CC3)[C@@H]2C(=O)[O-])C[C@H](C)O1	REAL300004324290	1	55	0.0	-52.88	387.99	9.86	-43.02
CC(C)C(C(=O)[O-])C(=O)N(C)CC[N@H+]1C[C@@H](C)O[C@@H](C)C1	REAL300004324291	1	49	0.0	-54.51	356.79	7.33	-47.18
CC(C)C(C(=O)[O-])C(=O)N(C)CC[N@@H+]1C[C@@H](C)O[C@@H](C)C1	REAL300004324291	1	49	0.0	-51.24	355.04	7.31	-43.93
C[C@@H]1C[N@@H+](CCN(C)C(=O)[C@H]2CCCC[C@H]2C(=O)[O-])C[C@H](C)O1	REAL300004324292	1	53	0.0	-70.62	368.57	8.98	-61.64
C[C@@H]1C[N@H+](CCN(C)C(=O)[C@H]2CCCC[C@H]2C(=O)[O-])C[C@H](C)O1	REAL300004324292	1	53	0.0	-63.88	374.85	8.99	-54.89
C[C@@H]1CN(CCN(C)C(=O)C[N@@H+]2CCCC(C(=O)[O-])C2)C[C@H](C)O1	REAL300004324293	0	55	0.0	-48.58	405.73	6.46	-42.12
C[C@@H]1CN(CCN(C)C(=O)C[N@H+]2CCCC(C(=O)[O-])C2)C[C@H](C)O1	REAL300004324293	1	55	0.0	-45.64	397.08	5.81	-39.83
C[C@@H]1C[N@@H+](CCN(C)C(=O)C2(C(=O)[O-])CC2C2=CC=CC=C2)C[C@H](C)O1	REAL300004324294	1	54	0.0	-66.20	403.87	10.01	-56.19
C[C@@H]1C[N@H+](CCN(C)C(=O)C2(C(=O)[O-])CC2C2=CC=CC=C2)C[C@H](C)O1	REAL300004324294	1	54	0.0	-64.21	409.62	9.98	-54.23
C[C@@H]1C[N@@H+](CCN(C)C(=O)CN2C=C(C(=O)[O-])C3=CC=CC=C32)C[C@H](C)O1	REAL300004324296	1	54	0.0	-87.69	418.13	10.68	-77.01
C[C@@H]1C[N@H+](CCN(C)C(=O)CN2C=C(C(=O)[O-])C3=CC=CC=C32)C[C@H](C)O1	REAL300004324296	1	54	0.0	-90.43	424.42	10.66	-79.77
C[C@@H]1C[N@@H+](CCN(C)C(=O)C2CC3(CC3C(=O)[O-])C2)C[C@H](C)O1	REAL300004324297	1	51	0.0	-77.16	380.87	8.80	-68.36
C[C@@H]1C[N@H+](CCN(C)C(=O)C2CC3(CC3C(=O)[O-])C2)C[C@H](C)O1	REAL300004324297	1	51	0.0	-70.90	385.64	8.80	-62.10
CC(C)[C@@]1(C(=O)[O-])C[C@@H]1C(=O)N(C)CC[N@H+]1C[C@@H](C)O[C@@H](C)C1	REAL300004324298	1	53	0.0	-67.05	396.60	9.57	-57.48
CC(C)[C@@]1(C(=O)[O-])C[C@@H]1C(=O)N(C)CC[N@@H+]1C[C@@H](C)O[C@@H](C)C1	REAL300004324298	1	53	0.0	-73.52	385.69	9.62	-63.90
CC1=CC=C(C(=O)[O-])C=C1C(=O)N(C)CC[N@@H+]1C[C@@H](C)O[C@@H](C)C1	REAL300004324299	1	50	0.0	-64.93	375.24	8.75	-56.18
CC1=CC=C(C(=O)[O-])C=C1C(=O)N(C)CC[N@H+]1C[C@@H](C)O[C@@H](C)C1	REAL300004324299	1	50	0.0	-68.86	383.49	8.84	-60.02
C[C@@H]1C[N@@H+](CCN(C)C(=O)C2CC(C)(C(=O)[O-])C2)C[C@H](C)O1	REAL300004324300	1	50	0.0	-71.64	368.60	7.84	-63.80
C[C@@H]1C[N@H+](CCN(C)C(=O)C2CC(C)(C(=O)[O-])C2)C[C@H](C)O1	REAL300004324300	1	50	0.0	-77.06	377.35	8.00	-69.06
CCCC(C(=O)[O-])C(=O)N(C)CC[N@H+]1C[C@@H](C)O[C@@H](C)C1	REAL300004324304	1	49	0.0	-62.19	371.17	7.64	-54.55
CCCC(C(=O)[O-])C(=O)N(C)CC[N@@H+]1C[C@@H](C)O[C@@H](C)C1	REAL300004324304	1	49	0.0	-61.20	361.10	7.43	-53.77
CC1=CC(C(=O)[O-])=CC=C1C(=O)N(C)CC[N@@H+]1C[C@@H](C)O[C@@H](C)C1	REAL300004324305	1	50	0.0	-75.02	377.59	8.92	-66.10
CC1=CC(C(=O)[O-])=CC=C1C(=O)N(C)CC[N@H+]1C[C@@H](C)O[C@@H](C)C1	REAL300004324305	1	50	0.0	-74.95	383.59	8.86	-66.09
C[C@@H]1C[N@@H+](CCN(C)C(=O)C2CC3(CC(C(=O)[O-])C3)C2)C[C@H](C)O1	REAL300004324307	1	54	0.0	-72.17	400.03	9.41	-62.76
C[C@@H]1C[N@H+](CCN(C)C(=O)C2CC3(CC(C(=O)[O-])C3)C2)C[C@H](C)O1	REAL300004324307	1	54	0.0	-74.55	405.93	9.34	-65.21
C[C@@H]1C[N@@H+](CCN(C)C(=O)C2=CC=C(C(=O)[O-])N2C)C[C@H](C)O1	REAL300004324309	1	48	0.0	-74.35	355.85	7.35	-67.00
C[C@@H]1C[N@H+](CCN(C)C(=O)C2=CC=C(C(=O)[O-])N2C)C[C@H](C)O1	REAL300004324309	1	48	0.0	-76.34	363.61	7.42	-68.92
C[C@@H]1C[N@@H+](CCN(C)C(=O)C2(C(=O)[O-])CC=CC2)C[C@H](C)O1	REAL300004324310	1	48	0.0	-58.05	347.74	7.61	-50.44
C[C@@H]1C[N@H+](CCN(C)C(=O)C2(C(=O)[O-])CC=CC2)C[C@H](C)O1	REAL300004324310	1	48	0.0	-54.09	354.26	7.55	-46.54
C[C@@H]1C[N@@H+](CCN(C)C(=O)C2=CC=C(CCC(=O)[O-])C=C2)C[C@H](C)O1	REAL300004324311	1	53	0.0	-72.70	400.34	9.70	-63.00
C[C@@H]1C[N@H+](CCN(C)C(=O)C2=CC=C(CCC(=O)[O-])C=C2)C[C@H](C)O1	REAL300004324311	1	53	0.0	-72.82	406.08	9.73	-63.09
C[C@@H]1C[N@@H+](CCN(C)C(=O)CC2(CC(=O)[O-])CC2)C[C@H](C)O1	REAL300004324313	1	50	0.0	-65.82	373.00	8.31	-57.51
C[C@@H]1C[N@H+](CCN(C)C(=O)CC2(CC(=O)[O-])CC2)C[C@H](C)O1	REAL300004324313	1	50	0.0	-66.25	380.46	8.31	-57.94
C[C@@H]1C[N@@H+](CCN(C)C(=O)C2CC3(C2)C(C(=O)[O-])C3(F)F)C[C@H](C)O1	REAL300004324314	1	51	0.0	-72.38	388.45	9.78	-62.60
C[C@@H]1C[N@H+](CCN(C)C(=O)C2CC3(C2)C(C(=O)[O-])C3(F)F)C[C@H](C)O1	REAL300004324314	1	51	0.0	-73.78	399.05	8.98	-64.80
C[C@@H]1C[N@@H+](CCN(C)C(=O)CCC2=CC=CN=C2C(=O)[O-])C[C@H](C)O1	REAL300004324321	1	52	0.0	-74.98	392.11	7.94	-67.04
C[C@@H]1C[N@H+](CCN(C)C(=O)CCC2=CC=CN=C2C(=O)[O-])C[C@H](C)O1	REAL300004324321	1	52	0.0	-68.05	399.69	7.99	-60.06
C[C@@H]1C[N@@H+](CCN(C)C(=O)/C=C/C2=CC=C(C(=O)[O-])C=C2)C[C@H](C)O1	REAL300004324323	1	51	0.0	-76.90	392.17	9.67	-67.23
C[C@@H]1C[N@H+](CCN(C)C(=O)/C=C/C2=CC=C(C(=O)[O-])C=C2)C[C@H](C)O1	REAL300004324323	1	51	0.0	-77.36	400.09	9.73	-67.63
C[C@@H]1C[N@@H+](CCN(C)C(=O)C2(C(=O)[O-])CC3(CCC3)C2)C[C@H](C)O1	REAL300004324324	1	54	0.0	-47.82	382.27	8.73	-39.09
C[C@@H]1C[N@H+](CCN(C)C(=O)C2(C(=O)[O-])CC3(CCC3)C2)C[C@H](C)O1	REAL300004324324	1	54	0.0	-54.96	390.30	8.79	-46.17
C[C@@H]1C[N@@H+](CCN(C)C(=O)C2=CC3=C(C=C(C(=O)[O-])S3)N2)C[C@H](C)O1	REAL300004324327	1	48	0.0	-77.00	380.88	8.01	-68.99
C[C@@H]1C[N@H+](CCN(C)C(=O)C2=CC3=C(C=C(C(=O)[O-])S3)N2)C[C@H](C)O1	REAL300004324327	1	48	0.0	-77.47	387.41	7.95	-69.52
CC1=C(C(=O)[O-])C=CC=C1C(=O)N(C)CC[N@@H+]1C[C@@H](C)O[C@@H](C)C1	REAL300004324329	1	50	0.0	-73.57	372.54	8.78	-64.79
CC1=C(C(=O)[O-])C=CC=C1C(=O)N(C)CC[N@H+]1C[C@@H](C)O[C@@H](C)C1	REAL300004324329	1	50	0.0	-75.79	377.98	8.68	-67.11
C[C@@H]1C[N@@H+](CCN(C)C(=O)C=CC2=CC=C(C(=O)[O-])N=C2)C[C@H](C)O1	REAL300004324330	1	50	0.0	-79.12	387.95	7.88	-71.24
C[C@@H]1C[N@H+](CCN(C)C(=O)C=CC2=CC=C(C(=O)[O-])N=C2)C[C@H](C)O1	REAL300004324330	1	50	0.0	-80.11	395.86	7.96	-72.15
C=C1CCC1(C(=O)[O-])C(=O)N(C)CC[N@@H+]1C[C@@H](C)O[C@@H](C)C1	REAL300004324331	1	48	0.0	-56.11	349.37	7.40	-48.71
C=C1CCC1(C(=O)[O-])C(=O)N(C)CC[N@H+]1C[C@@H](C)O[C@@H](C)C1	REAL300004324331	1	48	0.0	-50.97	356.85	7.48	-43.49
C[C@@H]1C[N@@H+](CCN(C)C(=O)[C@@H]2[C@H]3CC[C@H](O3)[C@@H]2C(=O)[O-])C[C@H](C)O1	REAL300004324333	1	52	0.0	-51.17	377.06	7.23	-43.94
C[C@@H]1C[N@H+](CCN(C)C(=O)[C@@H]2[C@H]3CC[C@H](O3)[C@@H]2C(=O)[O-])C[C@H](C)O1	REAL300004324333	1	52	0.0	-54.11	384.35	7.32	-46.79
C[C@@H]1C[N@@H+](CCN(C)C(=O)C2=CC=CC3=C(C(=O)[O-])C=CC=C23)C[C@H](C)O1	REAL300004324334	1	53	0.0	-78.44	395.89	10.19	-68.25
C[C@@H]1C[N@H+](CCN(C)C(=O)C2=CC=CC3=C(C(=O)[O-])C=CC=C23)C[C@H](C)O1	REAL300004324334	1	53	0.0	-79.95	403.38	10.25	-69.70
CC(C)[C@]1(C(=O)N(C)CC[N@H+]2C[C@@H](C)O[C@@H](C)C2)C[C@H]1C(=O)[O-]	REAL300004324335	1	53	0.0	-49.63	387.68	8.17	-41.46
CC(C)[C@]1(C(=O)N(C)CC[N@@H+]2C[C@@H](C)O[C@@H](C)C2)C[C@H]1C(=O)[O-]	REAL300004324335	1	53	0.0	-49.42	382.14	8.17	-41.25
CC1=CC(C(=O)[O-])=CC=C1CC(=O)N(C)CC[N@@H+]1C[C@@H](C)O[C@@H](C)C1	REAL300004324336	1	53	0.0	-82.55	399.74	9.62	-72.93
CC1=CC(C(=O)[O-])=CC=C1CC(=O)N(C)CC[N@H+]1C[C@@H](C)O[C@@H](C)C1	REAL300004324336	1	53	0.0	-83.44	407.77	9.70	-73.74
C[C@@H]1C[N@@H+](CCN(C)C(=O)CC2=CC(C(=O)[O-])=CS2)C[C@H](C)O1	REAL300004324337	1	47	0.0	-80.39	374.69	8.30	-72.09
C[C@@H]1C[N@H+](CCN(C)C(=O)CC2=CC(C(=O)[O-])=CS2)C[C@H](C)O1	REAL300004324337	1	47	0.0	-79.18	382.35	8.36	-70.82
C[C@@H]1C[N@@H+](CCN(C)C(=O)CC2=CC=C(C(=O)[O-])C(F)=C2)C[C@H](C)O1	REAL300004324338	1	50	0.0	-85.63	387.69	9.20	-76.43
C[C@@H]1C[N@H+](CCN(C)C(=O)CC2=CC=C(C(=O)[O-])C(F)=C2)C[C@H](C)O1	REAL300004324338	1	50	0.0	-84.50	395.35	9.25	-75.25
C[C@@H]1C[N@@H+](CCN(C)C(=O)[C@H]2[C@@H](C(=O)[O-])C2(C)C)C[C@H](C)O1	REAL300004324339	1	50	0.0	-64.51	365.93	8.09	-56.42
C[C@@H]1C[N@H+](CCN(C)C(=O)[C@H]2[C@@H](C(=O)[O-])C2(C)C)C[C@H](C)O1	REAL300004324339	1	50	0.0	-54.42	372.98	8.06	-46.36
C[C@@H]1C[N@@H+](CCN(C)C(=O)C23CCC(C(=O)[O-])(CC2)CC3)C[C@H](C)O1	REAL300004324341	1	57	0.0	-75.99	394.70	8.98	-67.01
C[C@@H]1C[N@H+](CCN(C)C(=O)C23CCC(C(=O)[O-])(CC2)CC3)C[C@H](C)O1	REAL300004324341	1	57	0.0	-76.25	400.68	8.91	-67.34
CC(C)(CO)[NH+]1CCN(C(=O)C2=CC=C(C(=O)[O-])C=C2)CC1	REAL300004324342	1	44	0.0	-74.55	325.83	4.93	-69.62
CC(C)(CO)[NH+]1CCN(C(=O)C2=CC=CC(OCC(=O)[O-])=C2)CC1	REAL300004324343	1	48	0.0	-82.61	356.74	5.19	-77.42
CC(C)(CO)[NH+]1CCN(C(=O)C2=CC=CC(C(=O)[O-])=C2)CC1	REAL300004324344	1	44	0.0	-81.02	328.12	5.00	-76.02
CC(C)(CO)[NH+]1CCN(C(=O)C2=CC=CC(C(=O)[O-])=N2)CC1	REAL300004324346	1	43	0.0	-53.21	323.02	4.05	-49.16
CC(SC1=CC=CC=C1C(=O)N1CC[NH+](C(C)(C)CO)CC1)C(=O)[O-]	REAL300004324347	1	51	0.0	-76.37	384.67	6.78	-69.59
CCOC1=CC(C(=O)N2CC[NH+](C(C)(C)CO)CC2)=CC=C1OCC(=O)[O-]	REAL300004324348	1	55	0.0	-79.66	410.20	5.97	-73.69
CC(C)(CO)[NH+]1CCN(C(=O)CCC2=CC=C(C(=O)[O-])C=C2)CC1	REAL300004324349	0	50	0.0	-79.25	373.98	6.82	-72.43
CC(C)(CO)[NH+]1CCN(C(=O)C2=CC=NC(C(=O)[O-])=C2)CC1	REAL300004324350	1	43	0.0	-86.10	322.88	3.19	-82.91
CC(C)(CO)[NH+]1CCN(C(=O)C=CC2=CC=C(C(=O)[O-])C=C2)CC1	REAL300004324351	0	48	0.0	-80.17	361.30	6.50	-73.67
CC(C)(CO)[NH+]1CCN(C(=O)CNS(=O)(=O)C2=CC=C(C(=O)[O-])C=C2)CC1	REAL300004324352	0	52	0.0	-77.37	406.63	1.66	-75.71
CC(C)(CO)[NH+]1CCN(C(=O)C2=CC(C(=O)[O-])=CC([N+](=O)[O-])=C2)CC1	REAL300004324353	1	46	0.0	-59.60	353.96	5.60	-54.00
CC(C)(CO)[NH+]1CCN(C(=O)C2=CC(C(=O)[O-])=CC([N+](=O)[O-])=C2)CC1	REAL300004324354	1	46	0.0	-59.60	353.96	5.60	-54.00
CC1=C(C(=O)[O-])C=NN1C1=CC=C(C(=O)N2CC[NH+](C(C)(C)CO)CC2)C=C1	REAL300004324355	1	54	0.0	-81.84	402.44	6.54	-75.30
CC(C)(CO)[NH+]1CCN(C(=O)C2=CC(C(=O)[O-])=NN2C2=CC=CC=C2)CC1	REAL300004324356	1	51	0.0	-71.77	383.39	6.08	-65.69
CC(C)(CO)[NH+]1CCN(C(=O)CCC2=CC=CC=C2C(=O)[O-])CC1	REAL300004324357	0	50	0.0	-66.89	365.37	6.58	-60.31
CC1=CC(C(=O)N2CC[NH+](C(C)(C)CO)CC2)=CC(C)=C1OCC(=O)[O-]	REAL300004324358	1	54	0.0	-77.03	400.23	6.72	-70.31
CC(C)(CO)[NH+]1CCN(C(=O)CC2=CC=CC(C(=O)[O-])=C2)CC1	REAL300004324359	0	47	0.0	-86.07	352.57	6.02	-80.05
CC(C)(CO)[NH+]1CCN(C(=O)C2CCCC(C(=O)[O-])C2)CC1	REAL300004324360	1	50	0.0	-81.90	352.38	5.38	-76.52
CC(C)(CO)[NH+]1CCN(C(=O)C2=CC=C(C(=O)[O-])N=C2)CC1	REAL300004324361	1	43	0.0	-73.85	321.53	3.04	-70.81
CC(C)(CO)[NH+]1CCN(C(=O)C2=CC=C(C(=O)[O-])C=N2)CC1	REAL300004324362	1	43	0.0	-62.56	322.32	4.08	-58.48
CC(C)(CC(=O)[O-])CC(=O)N1CC[NH+](C(C)(C)CO)CC1	REAL300004324363	0	49	0.0	-73.99	337.04	4.77	-69.22
CC(C)(CO)[NH+]1CCN(C(=O)C2=CC=C(C(=O)[O-])C=C2F)CC1	REAL300004324364	1	44	0.0	-72.81	334.16	5.05	-67.76
CC(C)(CO)[NH+]1CCN(C(=O)C2=CN=C(C(=O)[O-])C=N2)CC1	REAL300004324365	1	42	0.0	-66.11	317.86	2.22	-63.89
CC(C)(CO)[NH+]1CCN(C(=O)[C@H]2CC[C@H](C(=O)[O-])CC2)CC1	REAL300004324366	1	50	0.0	-74.54	353.65	5.44	-69.10
CC(C)(CO)[NH+]1CCN(C(=O)C2CCC(C(=O)[O-])CC2)CC1	REAL300004324367	1	50	0.0	-81.96	343.92	5.15	-76.81
CC(C)(CO)[NH+]1CCN(C(=O)CC2=CC=C(C(=O)[O-])C=C2)CC1	REAL300004324368	0	47	0.0	-88.83	352.57	6.03	-82.80
CC(C)(CO)[NH+]1CCN(C(=O)CN2C=C(C(=O)[O-])N=N2)CC1	REAL300004324369	1	43	0.0	-90.24	329.71	1.95	-88.29
CC1=NC(C(=O)N2CC[NH+](C(C)(C)CO)CC2)=CC=C1C(=O)[O-]	REAL300004324370	1	46	0.0	-65.03	342.82	4.68	-60.35
CC(C)(CO)[NH+]1CCN(C(=O)C2=CC(Br)=CC(C(=O)[O-])=C2)CC1	REAL300004324371	1	44	0.0	-77.04	347.25	5.52	-71.52
CC(C)(CO)[NH+]1CCN(C(=O)C2=CC=C(C(=O)[O-])C=C2)CC1	REAL300004324372	1	44	0.0	-74.55	325.83	4.93	-69.62
CC(C)(CO)[NH+]1CCN(C(=O)C2=CC=CC(CC(=O)[O-])=C2)CC1	REAL300004324373	1	47	0.0	-80.51	347.84	5.68	-74.83
CC(C)(CO)[NH+]1CCN(C(=O)C2=CC=CC=C2C2=CC=CC=C2C(=O)[O-])CC1	REAL300004324374	1	54	0.0	-78.93	396.37	8.89	-70.04
CC(C)(CO)[NH+]1CCN(C(=O)C2=C(CC(=O)[O-])OC=C2)CC1	REAL300004324375	1	44	0.0	-68.67	329.23	4.01	-64.66
CC1=COC(CC(=O)[O-])=C1C(=O)N1CC[NH+](C(C)(C)CO)CC1	REAL300004324376	1	47	0.0	-47.32	348.37	4.53	-42.79
CC(C)(CO)[NH+]1CCN(C(=O)C2=CC(C(=O)[O-])=CC=N2)CC1	REAL300004324377	1	43	0.0	-72.27	322.44	4.09	-68.18
CC(C)(CO)[NH+]1CCN(C(=O)CC2CCC(C(=O)[O-])CC2)CC1	REAL300004324378	0	53	0.0	-69.11	364.34	6.02	-63.09
CC(C)(CO)[NH+]1CCN(C(=O)C23CCC(C(=O)[O-])(CC2)C3)CC1	REAL300004324379	1	51	0.0	-85.88	354.07	5.39	-80.49
CC(C)(CO)[NH+]1CCN(C(=O)C23CCC(C(=O)[O-])(CC2)CC3)CC1	REAL300004324380	1	54	0.0	-77.96	362.90	5.65	-72.31
CC(C)(CC(=O)[O-])CC(=O)N1CC[NH+](C(C)(C)CO)CC1	REAL300004324381	0	49	0.0	-73.99	337.04	4.77	-69.22
CC(C)(CO)[NH+]1CCN(C(=O)C2=CC=NC3=C(C(=O)[O-])C=NN32)CC1	REAL300004324382	1	46	0.0	-87.82	355.97	4.00	-83.82
CC(C)(CO)[NH+]1CCN(C(=O)C2=C(CC(=O)[O-])C3=CC=CC=C3N2)CC1	REAL300004324383	1	51	0.0	-73.12	381.90	5.57	-67.55
CC(C)(CO)[NH+]1CCN(C(=O)CC2CCCC3=CC=C(C(=O)[O-])C=C32)CC1	REAL300004324384	0	57	0.0	-69.50	406.82	8.25	-61.25
CC1=C(C(=O)N2CC[NH+](C(C)(C)CO)CC2)C=C(C(=O)[O-])O1	REAL300004324385	1	44	0.0	-65.95	331.36	4.23	-61.72
CC1=C(C(=O)[O-])OC(C(=O)N2CC[NH+](C(C)(C)CO)CC2)=C1	REAL300004324386	1	44	0.0	-58.41	329.37	4.33	-54.08
CC(C)(CO)[NH+]1CCN(C(=O)CN2C=C(C(=O)[O-])C=N2)CC1	REAL300004324387	1	44	0.0	-85.56	334.62	3.44	-82.12
CC(C)(CO)[NH+]1CCN(C(=O)C2=CC=C(C=CC(=O)[O-])O2)CC1	REAL300004324388	1	45	0.0	-62.93	344.59	4.95	-57.98
CC(C)(CO)[NH+]1CCN(C(=O)C2(C(=O)[O-])CC3(CCC3)C2)CC1	REAL300004324389	1	51	0.0	-49.87	353.10	5.58	-44.29
CC(C)(CO)[NH+]1CCN(C(=O)C2=CC=C(OCC(=O)[O-])C=C2)CC1	REAL300004324390	1	48	0.0	-74.29	358.27	5.25	-69.04
CC(C)(CO)[NH+]1CCN(C(=O)C2CC(C(=O)[O-])=NN2C2=CC=CC=C2)CC1	REAL300004324391	1	53	0.0	-85.52	395.35	5.85	-79.67
CC(C)(CO)[NH+]1CCN(C(=O)CCSCC(=O)[O-])CC1	REAL300004324392	0	44	0.0	-72.16	337.75	4.52	-67.64
CC(C)(CO)[NH+]1CCN(C(=O)C2=CC=C(C(=O)[O-])C=N2)CC1	REAL300004324393	1	43	0.0	-62.56	322.32	4.08	-58.48
CN1N=C(C(=O)[O-])C=C1C(=O)N1CC[NH+](C(C)(C)CO)CC1	REAL300004324394	1	44	0.0	-69.92	326.51	2.68	-67.24
C[C@@H]1C[C@H](C(=O)N2CC[NH+](C(C)(C)CO)CC2)O[C@H]1C(=O)[O-]	REAL300004324395	1	48	0.0	-81.15	346.67	4.67	-76.48
CC(C)(CCC(=O)[O-])C(=O)N1CC[NH+](C(C)(C)CO)CC1	REAL300004324396	1	49	0.0	-81.29	337.03	4.30	-76.99
CC(C)(CO)[NH+]1CCN(C(=O)C2=CC=C(CC(=O)[O-])C=C2)CC1	REAL300004324397	1	47	0.0	-67.30	349.40	5.75	-61.55
CC(C)(CO)[NH+]1CCN(C(=O)C2=CC=C(C=CC(=O)[O-])C=C2)CC1	REAL300004324398	1	48	0.0	-79.32	359.36	6.26	-73.06
CC(C)(CO)[NH+]1CCN(C(=O)C=CC2=CC(C(=O)[O-])=CO2)CC1	REAL300004324399	0	45	0.0	-76.20	345.82	4.76	-71.44
CC(C)(CO)[NH+]1CCN(C(=O)C2=CC=CC=C2CCC(=O)[O-])CC1	REAL300004324400	1	50	0.0	-74.39	366.77	6.44	-67.95
CC(C)(CO)[NH+]1CCN(C(=O)COCC2=C(C(=O)[O-])N=CO2)CC1	REAL300004324401	1	47	0.0	-83.62	360.67	1.11	-82.51
CC(C)(CO)[NH+]1CCN(C(=O)C=CC2=CC=C(C(=O)[O-])O2)CC1	REAL300004324402	0	45	0.0	-68.36	347.43	5.10	-63.26
CC1=CC=C(C(=O)N2CC[NH+](C(C)(C)CO)CC2)C=C1C(=O)[O-]	REAL300004324403	1	47	0.0	-84.58	341.47	5.47	-79.11
CC(C)(CO)[NH+]1CCN(C(=O)C2=CN=CC(C(=O)[O-])=C2)CC1	REAL300004324404	1	43	0.0	-76.74	320.82	3.03	-73.71
CC1=NC=C(C(=O)[O-])C=C1C(=O)N1CC[NH+](C(C)(C)CO)CC1	REAL300004324405	1	46	0.0	-62.12	340.90	3.79	-58.33
CC(C)(CO)[NH+]1CCN(C(=O)CN2C=CC(C(=O)[O-])=N2)CC1	REAL300004324406	1	44	0.0	-97.65	333.98	3.46	-94.19
CC(C)(CO)[NH+]1CCN(C(=O)CCCN2C=CC(C(=O)[O-])=N2)CC1	REAL300004324407	0	50	0.0	-96.28	377.60	4.87	-91.41
CC(C)(CO)[NH+]1CCN(C(=O)[C@H]2CC[C@@H](CCC(=O)[O-])O2)CC1	REAL300004324408	1	51	0.0	-85.67	368.05	5.09	-80.58
CC(C)(CO)[NH+]1CCN(C(=O)CC[C@@H]2C[C@H](C(=O)[O-])CO2)CC1	REAL300004324409	0	51	0.0	-75.06	370.07	4.17	-70.89
CC1=C(C(=O)N2CC[NH+](C(C)(C)CO)CC2)OC(C(=O)[O-])=C1	REAL300004324410	1	44	0.0	-58.60	329.20	4.40	-54.20
CC(C)(CO)[NH+]1CCN(C(=O)[C@@H]2C3C=CC(CC3)[C@@H]2C(=O)[O-])CC1	REAL300004324411	1	52	0.0	-70.24	350.53	6.60	-63.64
CC(C)(CO)[NH+]1CCN(C(=O)[C@H]2CCCC[C@H]2C(=O)[O-])CC1	REAL300004324412	1	50	0.0	-64.19	341.45	5.74	-58.45
CC(C)(CO)N1CCN(C(=O)C[N@@H+]2CCCC(C(=O)[O-])C2)CC1	REAL300004324413	0	52	0.0	-48.55	368.25	3.47	-45.08
CC(C)(CO)N1CCN(C(=O)C[N@H+]2CCCC(C(=O)[O-])C2)CC1	REAL300004324413	1	52	0.0	-45.10	360.75	3.01	-42.09
CC(C)(CO)[NH+]1CCN(C(=O)C2(C(=O)[O-])CC2C2=CC=CC=C2)CC1	REAL300004324414	1	51	0.0	-65.65	375.21	6.93	-58.72
CC(C)(CO)[NH+]1CCN(C(=O)C2=C(CC(=O)[O-])C3=CC=CC=C3N2)CC1	REAL300004324415	1	51	0.0	-73.12	381.90	5.57	-67.55
CC(C)(CO)[NH+]1CCN(C(=O)CN2C=C(C(=O)[O-])C3=CC=CC=C32)CC1	REAL300004324416	1	51	0.0	-98.02	385.92	7.42	-90.60
CC(C)(CO)[NH+]1CCN(C(=O)C2CC3(CC3C(=O)[O-])C2)CC1	REAL300004324417	1	48	0.0	-84.45	349.97	5.66	-78.79
CC(C)[C@@]1(C(=O)[O-])C[C@@H]1C(=O)N1CC[NH+](C(C)(C)CO)CC1	REAL300004324418	1	50	0.0	-84.96	354.90	6.34	-78.62
CC1=CC=C(C(=O)[O-])C=C1C(=O)N1CC[NH+](C(C)(C)CO)CC1	REAL300004324419	1	47	0.0	-64.36	346.78	5.66	-58.70
CC(C)(CO)[NH+]1CCN(C(=O)C2=C(C(=O)[O-])SC=C2)CC1	REAL300004324420	1	41	0.0	-74.94	316.10	4.92	-70.02
CC1=C(C(=O)[O-])C=NC=C1C(=O)N1CC[NH+](C(C)(C)CO)CC1	REAL300004324421	1	46	0.0	-71.26	335.87	3.65	-67.61
CC1=CC(C(=O)[O-])=CC=C1C(=O)N1CC[NH+](C(C)(C)CO)CC1	REAL300004324422	1	47	0.0	-73.34	348.11	5.63	-67.71
CC(C)(CO)[NH+]1CCN(C(=O)C2=CC=C(C(=O)[O-])C=C2Cl)CC1	REAL300004324423	1	44	0.0	-72.26	342.58	5.46	-66.80
CC(C)(CO)[NH+]1CCN(C(=O)C2CC3(CC(C(=O)[O-])C3)C2)CC1	REAL300004324424	1	51	0.0	-78.55	367.69	6.12	-72.43
COC1=CC(C(=O)[O-])=NC(C(=O)N2CC[NH+](C(C)(C)CO)CC2)=C1	REAL300004324425	1	47	0.0	-50.88	352.78	3.38	-47.50
CN1C(C(=O)[O-])=CC=C1C(=O)N1CC[NH+](C(C)(C)CO)CC1	REAL300004324426	1	45	0.0	-74.97	326.88	4.21	-70.76
CC(C)(CO)[NH+]1CCN(C(=O)C2=CC=C(CCC(=O)[O-])C=C2)CC1	REAL300004324427	1	50	0.0	-73.18	370.79	6.55	-66.63
CC1=NNC(C(=O)N2CC[NH+](C(C)(C)CO)CC2)=C1C(=O)[O-]	REAL300004324428	1	44	0.0	-75.59	323.46	3.06	-72.53
CC(C)(CO)[NH+]1CCN(C(=O)C2CC3(C2)C(C(=O)[O-])C3(F)F)CC1	REAL300004324429	1	48	0.0	-67.51	360.15	5.74	-61.77
CC(C)(CO)[NH+]1CCN(C(=O)C2=CSC(C(=O)[O-])=N2)CC1	REAL300004324430	1	40	0.0	-52.85	314.65	2.98	-49.87
CC1=C(C(=O)N2CC[NH+](C(C)(C)CO)CC2)C=C(C(=O)[O-])S1	REAL300004324431	1	44	0.0	-62.61	338.85	4.83	-57.78
COC1=CC(C(=O)[O-])=C(Cl)C(C(=O)N2CC[NH+](C(C)(C)CO)CC2)=C1	REAL300004324433	1	48	0.0	-73.64	369.36	4.67	-68.97
CC1=C(C(=O)[O-])C=CC(F)=C1C(=O)N1CC[NH+](C(C)(C)CO)CC1	REAL300004324434	1	47	0.0	-63.24	352.21	5.61	-57.63
CC(C)(CO)[NH+]1CCN(C(=O)CCC2=CC=CN=C2C(=O)[O-])CC1	REAL300004324436	0	49	0.0	-72.13	361.53	4.82	-67.31
CC(C)(CO)[NH+]1CCN(C(=O)C23CC(C(=O)[O-])(C2)CO3)CC1	REAL300004324437	1	46	0.0	-67.96	335.68	3.14	-64.82
CC(C)(CO)[NH+]1CCN(C(=O)/C=C/C2=CC=C(C(=O)[O-])C=C2)CC1	REAL300004324438	0	48	0.0	-80.10	361.32	6.51	-73.59
CC(C)(CO)[NH+]1CCN(C(=O)C2(C(=O)[O-])CC3(CCC3)C2)CC1	REAL300004324439	1	51	0.0	-49.87	353.10	5.58	-44.29
CN1N=CC(C(=O)[O-])=C1C(=O)N1CC[NH+](C(C)(C)CO)CC1	REAL300004324440	1	44	0.0	-72.63	334.46	2.65	-69.98
CC(C)(CO)[NH+]1CCN(C(=O)C2=CC3=C(N2)C(C(=O)[O-])=CS3)CC1	REAL300004324441	1	45	0.0	-61.99	349.79	4.53	-57.46
CC(C)(CO)[NH+]1CCN(C(=O)C2=CC3=C(C=C(C(=O)[O-])S3)N2)CC1	REAL300004324442	1	45	0.0	-77.00	350.01	4.65	-72.35
CC(C)(CO)[NH+]1CCN(C(=O)C2=CC3=C(N2)C(C(=O)[O-])=CO3)CC1	REAL300004324443	1	45	0.0	-64.39	341.13	3.67	-60.72
CC1=C(C(=O)[O-])C=CC=C1C(=O)N1CC[NH+](C(C)(C)CO)CC1	REAL300004324444	1	47	0.0	-77.48	341.55	5.47	-72.01
CC(C)(CO)[NH+]1CCN(C(=O)C=CC2=CC=C(C(=O)[O-])N=C2)CC1	REAL300004324445	0	47	0.0	-80.68	357.06	4.72	-75.96
CC(C)(CO)[NH+]1CCN(C(=O)[C@@H]2[C@H]3CC[C@H](O3)[C@@H]2C(=O)[O-])CC1	REAL300004324447	1	49	0.0	-65.51	347.01	3.58	-61.93
CC(C)(CO)[NH+]1CCN(C(=O)C2=CC=CC3=C(C(=O)[O-])C=CC=C23)CC1	REAL300004324448	1	50	0.0	-78.68	367.82	7.09	-71.59
CC(C)[C@]1(C(=O)N2CC[NH+](C(C)(C)CO)CC2)C[C@H]1C(=O)[O-]	REAL300004324449	1	50	0.0	-56.62	351.57	4.95	-51.67
CC1=CC(C(=O)[O-])=CC=C1CC(=O)N1CC[NH+](C(C)(C)CO)CC1	REAL300004324450	0	50	0.0	-90.77	369.28	6.49	-84.28
CC(C)(CO)[NH+]1CCN(C(=O)CC2=CC(C(=O)[O-])=CS2)CC1	REAL300004324451	0	44	0.0	-84.15	344.09	5.15	-79.00
CC(C)(CO)[NH+]1CCN(C(=O)CC2=CC=C(C(=O)[O-])C(F)=C2)CC1	REAL300004324452	0	47	0.0	-92.18	357.11	6.05	-86.13
CC(C)(CO)[NH+]1CCN(C(=O)C2=C3CCCCC3=C(C(=O)[O-])S2)CC1	REAL300004324453	1	51	0.0	-68.32	375.08	6.51	-61.81
CC(C)(CO)[NH+]1CCN(C(=O)C23CCC(C(=O)[O-])(CC2)CC3)CC1	REAL300004324454	1	54	0.0	-77.96	362.90	5.65	-72.31
CC(C)CN(CC(O)C1=CC=C(F)C=C1)C(=O)C[N@@H+]1CCCC(C(=O)[O-])C1	REAL300004324519	0	56	0.0	-48.55	425.48	9.54	-39.01
CC(C)CN(CC(O)C1=CC=C(F)C=C1)C(=O)C[N@H+]1CCCC(C(=O)[O-])C1	REAL300004324519	1	56	0.0	-47.65	414.38	9.47	-38.18
CN(C)C(CNC(=O)C[N@@H+]1CCCC(C(=O)[O-])C1)C1=C(F)C=CC=C1F	REAL300004324632	0	51	0.0	-46.32	378.12	6.63	-39.69
CN(C)C(CNC(=O)C[N@H+]1CCCC(C(=O)[O-])C1)C1=C(F)C=CC=C1F	REAL300004324632	1	51	0.0	-49.44	389.70	7.51	-41.93
O=C([O-])C1CCC[N@@H+](CC(=O)N2CC3CCCC(C2)C3O)C1	REAL300004324723	0	48	0.0	-46.15	335.73	6.33	-39.82
O=C([O-])C1CCC[N@H+](CC(=O)N2CC3CCCC(C2)C3O)C1	REAL300004324723	1	48	0.0	-43.48	327.94	5.87	-37.61
CC1=CC=C(NC(=O)C2=CC=C(C(=O)[O-])C=C2)C(OCC[NH+](C)C)=C1	REAL300004324755	0	47	0.0	-74.31	376.66	9.55	-64.76
CC1=CC=C(NC(=O)C2=CC=CC(OCC(=O)[O-])=C2)C(OCC[NH+](C)C)=C1	REAL300004324756	0	51	0.0	-85.56	407.94	9.85	-75.71
CC1=CC=C(NC(=O)C2=CC=CC(C(=O)[O-])=C2)C(OCC[NH+](C)C)=C1	REAL300004324757	0	47	0.0	-88.20	377.02	9.55	-78.65
CC1=CC=C(NC(=O)C2=CC=C(C(=O)[O-])S2)C(OCC[NH+](C)C)=C1	REAL300004324758	0	44	0.0	-66.54	371.30	8.71	-57.83
CC1=CC=C(NC(=O)C2=CC=CC(C(=O)[O-])=N2)C(OCC[NH+](C)C)=C1	REAL300004324759	0	46	0.0	-57.04	375.97	7.82	-49.22
CC1=CC=C(NC(=O)CCC2=CC=C(C(=O)[O-])C=C2)C(OCC[NH+](C)C)=C1	REAL300004324760	0	53	0.0	-80.54	423.09	11.04	-69.50
CC1=CC=C(NC(=O)C2=CC=NC(C(=O)[O-])=C2)C(OCC[NH+](C)C)=C1	REAL300004324761	0	46	0.0	-89.60	373.11	7.78	-81.82
CC1=CC=C(NC(=O)C=CC2=CC=C(C(=O)[O-])C=C2)C(OCC[NH+](C)C)=C1	REAL300004324762	0	51	0.0	-80.15	411.52	10.73	-69.42
CC1=CC=C(NC(=O)C2=CC(C(=O)[O-])=CC([N+](=O)[O-])=C2)C(OCC[NH+](C)C)=C1	REAL300004324763	0	49	0.0	-56.42	405.85	10.21	-46.21
CC1=CC=C(NC(=O)C2=CC(C(=O)[O-])=CC([N+](=O)[O-])=C2)C(OCC[NH+](C)C)=C1	REAL300004324764	0	49	0.0	-56.42	405.85	10.21	-46.21
CC1=CC=C(NC(=O)C2=CC=C(C(=O)[O-])O2)C(OCC[NH+](C)C)=C1	REAL300004324765	0	44	0.0	-59.85	363.44	7.94	-51.91
CC1=CC=C(NC(=O)CCC2=CC=CC=C2C(=O)[O-])C(OCC[NH+](C)C)=C1	REAL300004324766	0	53	0.0	-75.86	414.22	10.77	-65.09
CC1=CC=C(NC(=O)CC2=CC=CC(C(=O)[O-])=C2)C(OCC[NH+](C)C)=C1	REAL300004324767	0	50	0.0	-84.16	401.70	10.22	-73.94
CC1=CC=C(NC(=O)C2CCCC(C(=O)[O-])C2)C(OCC[NH+](C)C)=C1	REAL300004324768	0	53	0.0	-87.93	402.87	9.75	-78.18
CC1=CC=C(NC(=O)C2=CC=C(C(=O)[O-])N=C2)C(OCC[NH+](C)C)=C1	REAL300004324769	0	46	0.0	-72.85	372.74	7.80	-65.05
CC1=CC=C(NC(=O)C2=CC=C(C(=O)[O-])C=N2)C(OCC[NH+](C)C)=C1	REAL300004324770	0	46	0.0	-62.90	375.26	7.81	-55.09
CC1=CC=C(NC(=O)CC(C)(C)CC(=O)[O-])C(OCC[NH+](C)C)=C1	REAL300004324771	0	52	0.0	-76.51	386.18	8.98	-67.53
CC1=CC=C(NC(=O)C2=CC=C(C(=O)[O-])C=C2F)C(OCC[NH+](C)C)=C1	REAL300004324772	0	47	0.0	-74.50	382.21	9.61	-64.89
CC1=CC=C(NC(=O)C2=CN=C(C(=O)[O-])C=N2)C(OCC[NH+](C)C)=C1	REAL300004324773	0	45	0.0	-66.18	369.84	5.98	-60.20
CC1=CC=C(NC(=O)[C@H]2CC[C@H](C(=O)[O-])CC2)C(OCC[NH+](C)C)=C1	REAL300004324774	0	53	0.0	-74.30	402.46	9.73	-64.57
CC1=CC=C(NC(=O)C2CCC(C(=O)[O-])CC2)C(OCC[NH+](C)C)=C1	REAL300004324775	0	53	0.0	-75.20	402.55	9.78	-65.42
CC1=CC=C(NC(=O)CC2=CC=C(C(=O)[O-])C=C2)C(OCC[NH+](C)C)=C1	REAL300004324776	0	50	0.0	-90.62	401.53	10.26	-80.36
CC1=CC=C(NC(=O)CN2C=C(C(=O)[O-])N=N2)C(OCC[NH+](C)C)=C1	REAL300004324777	0	46	0.0	-93.61	379.48	6.21	-87.40
CC1=CC=C(NC(=O)C2=CC=C(C(=O)[O-])C(C)=N2)C(OCC[NH+](C)C)=C1	REAL300004324778	0	49	0.0	-66.06	394.55	8.47	-57.59
CC1=CC=C(NC(=O)C2=CC=C(C(=O)[O-])C=C2)C(OCC[NH+](C)C)=C1	REAL300004324779	0	47	0.0	-74.31	376.66	9.55	-64.76
CC1=CC=C(NC(=O)[C@H]2CC[C@@H](C(=O)[O-])C2)C(OCC[NH+](C)C)=C1	REAL300004324780	0	50	0.0	-85.35	384.90	9.12	-76.23
CC1=CC=C(NC(=O)C2=CC=CC(CC(=O)[O-])=C2)C(OCC[NH+](C)C)=C1	REAL300004324781	0	50	0.0	-80.09	399.20	10.31	-69.78
CC1=CC=C(NC(=O)C2=C(CC(=O)[O-])OC=C2)C(OCC[NH+](C)C)=C1	REAL300004324782	0	47	0.0	-79.94	379.49	8.45	-71.49
CC1=COC(CC(=O)[O-])=C1C(=O)NC1=CC=C(C)C=C1OCC[NH+](C)C	REAL300004324783	0	50	0.0	-63.95	407.13	9.08	-54.87
CC1=CC=C(NC(=O)C2=CC(C(=O)[O-])=CC=N2)C(OCC[NH+](C)C)=C1	REAL300004324784	0	46	0.0	-75.44	374.61	7.83	-67.61
CC1=CC=C(NC(=O)CC2CCC(C(=O)[O-])CC2)C(OCC[NH+](C)C)=C1	REAL300004324785	0	56	0.0	-75.08	414.16	10.23	-64.85
CC1=CC=C(NC(=O)CC(C)(C)CC(=O)[O-])C(OCC[NH+](C)C)=C1	REAL300004324786	0	52	0.0	-76.51	386.18	8.98	-67.53
CC1=CC=C(NC(=O)CCCC(=O)[O-])C(OCC[NH+](C)C)=C1	REAL300004324787	0	46	0.0	-80.51	363.83	8.15	-72.36
CC1=CC=C(NC(=O)CC(C)CC(=O)[O-])C(OCC[NH+](C)C)=C1	REAL300004324788	0	49	0.0	-79.57	376.44	8.59	-70.98
CC1=CC=C(NC(=O)C2=CC=NC3=C(C(=O)[O-])C=NN32)C(OCC[NH+](C)C)=C1	REAL300004324789	0	49	0.0	-71.17	399.70	8.84	-62.33
CC1=CC=C(NC(=O)C2=C(CC(=O)[O-])C3=CC=CC=C3N2)C(OCC[NH+](C)C)=C1	REAL300004324790	0	54	0.0	-85.39	429.18	10.25	-75.14
CC1=CC=C(NC(=O)C2=NOC(C(=O)[O-])=C2)C(OCC[NH+](C)C)=C1	REAL300004324791	0	43	0.0	-62.97	357.88	7.12	-55.85
CC1=C(C(=O)NC2=CC=C(C)C=C2OCC[NH+](C)C)C=C(C(=O)[O-])O1	REAL300004324792	0	47	0.0	-64.87	380.17	8.69	-56.18
CC1=C(C(=O)[O-])OC(C(=O)NC2=CC=C(C)C=C2OCC[NH+](C)C)=C1	REAL300004324793	0	47	0.0	-59.73	381.20	8.55	-51.18
CC1=CC=C(NC(=O)CN2C=C(C(=O)[O-])C=N2)C(OCC[NH+](C)C)=C1	REAL300004324794	0	47	0.0	-87.73	383.40	7.69	-80.04
CC1=CC=C(NC(=O)C2=CC=C(C=CC(=O)[O-])O2)C(OCC[NH+](C)C)=C1	REAL300004324795	0	48	0.0	-62.80	396.41	9.16	-53.64
CC1=CC=C(NC(=O)C2=CC=C(OCC(=O)[O-])C=C2)C(OCC[NH+](C)C)=C1	REAL300004324796	0	51	0.0	-75.47	407.67	9.84	-65.63
CC1=CC=C(NC(=O)CCSCC(=O)[O-])C(OCC[NH+](C)C)=C1	REAL300004324797	0	47	0.0	-73.85	386.70	8.77	-65.08
CC1=CC=C(NC(=O)C2=CC=C(C(=O)[O-])C=N2)C(OCC[NH+](C)C)=C1	REAL300004324798	0	46	0.0	-62.90	375.26	7.81	-55.09
CC1=CC=C(NC(=O)COCC(=O)[O-])C(OCC[NH+](C)C)=C1	REAL300004324799	0	44	0.0	-82.95	355.80	7.34	-75.61
CC1=CC=C(NC(=O)C2=CC(C(=O)[O-])=NN2C)C(OCC[NH+](C)C)=C1	REAL300004324800	0	47	0.0	-87.31	378.09	7.39	-79.92
CC1=CC=C(NC(=O)[C@H]2C[C@@H](C)[C@H](C(=O)[O-])O2)C(OCC[NH+](C)C)=C1	REAL300004324801	0	51	0.0	-79.32	400.06	8.96	-70.36
CC1=CC=C(NC(=O)C2=CC=C(CC(=O)[O-])C=C2)C(OCC[NH+](C)C)=C1	REAL300004324802	0	50	0.0	-70.71	398.85	10.33	-60.38
CC1=CC=C(NC(=O)C2=CC=C(C=CC(=O)[O-])C=C2)C(OCC[NH+](C)C)=C1	REAL300004324803	0	51	0.0	-76.64	408.74	10.84	-65.80
CC1=CC=C(NC(=O)C=CC2=CC(C(=O)[O-])=CO2)C(OCC[NH+](C)C)=C1	REAL300004324804	0	48	0.0	-76.40	396.90	8.99	-67.41
CC1=CC=C(NC(=O)COCC2=C(C(=O)[O-])N=CO2)C(OCC[NH+](C)C)=C1	REAL300004324805	0	50	0.0	-84.69	409.64	5.23	-79.46
CC1=CC=C(NC(=O)C=CC2=CC=C(C(=O)[O-])O2)C(OCC[NH+](C)C)=C1	REAL300004324806	0	48	0.0	-69.54	397.44	9.38	-60.16
CC1=CC=C(NC(=O)[C@H]2CC[C@@H](C(=O)[O-])C2)C(OCC[NH+](C)C)=C1	REAL300004324807	0	50	0.0	-85.35	384.90	9.12	-76.23
CC1=CC=C(NC(=O)C2=CC=C(C)C(C(=O)[O-])=C2)C(OCC[NH+](C)C)=C1	REAL300004324808	0	50	0.0	-89.99	396.48	10.18	-79.81
CC1=CC=C(NC(=O)C2=CN=CC(C(=O)[O-])=C2)C(OCC[NH+](C)C)=C1	REAL300004324809	0	46	0.0	-78.34	372.18	7.75	-70.59
CC1=CC=C(NC(=O)C2=CC(C(=O)[O-])=CN=C2C)C(OCC[NH+](C)C)=C1	REAL300004324810	0	49	0.0	-56.35	388.81	8.37	-47.98
CC1=CC=C(NC(=O)CN2C=CC(C(=O)[O-])=N2)C(OCC[NH+](C)C)=C1	REAL300004324811	0	47	0.0	-101.42	382.78	7.71	-93.71
CC1=CC=C(NC(=O)CCCN2C=CC(C(=O)[O-])=N2)C(OCC[NH+](C)C)=C1	REAL300004324812	0	53	0.0	-101.68	426.55	9.12	-92.56
CC1=CC=C(NC(=O)[C@H]2CC[C@H]2C(=O)[O-])C(OCC[NH+](C)C)=C1	REAL300004324813	0	47	0.0	-84.43	363.47	9.36	-75.07
CC1=CC=C(NC(=O)[C@H]2CC[C@@H](CCC(=O)[O-])O2)C(OCC[NH+](C)C)=C1	REAL300004324814	0	54	0.0	-87.44	420.85	9.38	-78.06
CC1=CC=C(NC(=O)CC[C@@H]2C[C@H](C(=O)[O-])CO2)C(OCC[NH+](C)C)=C1	REAL300004324815	0	54	0.0	-78.99	418.85	8.35	-70.64
CC1=CC=C(NC(=O)[C@H]2CC[C@H]2C(=O)[O-])C(OCC[NH+](C)C)=C1	REAL300004324816	0	47	0.0	-84.43	363.47	9.36	-75.07
CC1=CC=C(NC(=O)[C@H]2C[C@H]2C(=O)[O-])C(OCC[NH+](C)C)=C1	REAL300004324817	0	44	0.0	-82.86	349.98	8.59	-74.27
CC1=C(C(=O)NC2=CC=C(C)C=C2OCC[NH+](C)C)OC(C(=O)[O-])=C1	REAL300004324818	0	47	0.0	-59.82	381.24	8.62	-51.20
CC1=CC=C(NC(=O)[C@@H]2C3C=CC(CC3)[C@@H]2C(=O)[O-])C(OCC[NH+](C)C)=C1	REAL300004324819	0	55	0.0	-64.37	400.54	10.61	-53.76
CCC(C(=O)[O-])C(=O)NC1=CC=C(C)C=C1OCC[NH+](C)C	REAL300004324820	0	46	0.0	-62.30	362.20	7.97	-54.33
CC1=CC=C(NC(=O)C(C(=O)[O-])C(C)C)C(OCC[NH+](C)C)=C1	REAL300004324821	0	49	0.0	-61.72	370.21	8.69	-53.03
CC1=CC=C(NC(=O)[C@H]2CCCC[C@H]2C(=O)[O-])C(OCC[NH+](C)C)=C1	REAL300004324822	0	53	0.0	-75.86	391.04	10.15	-65.71
CC1=CC=C(NC(=O)CN2CCCC(C(=O)[O-])C2)C(OCC[NH+](C)C)=C1	REAL300004324823	0	55	0.0	-75.30	417.03	7.57	-67.73
CC1=CC=C(NC(=O)[C@@H]2C[C@H]2C(=O)[O-])C(OCC[NH+](C)C)=C1	REAL300004324824	0	44	0.0	-72.16	353.84	8.08	-64.08
CC1=CC=C(NC(=O)C2=C(CC(=O)[O-])C3=CC=CC=C3N2)C(OCC[NH+](C)C)=C1	REAL300004324825	0	54	0.0	-85.39	429.18	10.25	-75.14
CC1=CC=C(NC(=O)CN2C=C(C(=O)[O-])C3=CC=CC=C32)C(OCC[NH+](C)C)=C1	REAL300004324826	0	54	0.0	-101.42	435.03	11.68	-89.74
CC1=CC=C(NC(=O)C2CC3(CC3C(=O)[O-])C2)C(OCC[NH+](C)C)=C1	REAL300004324827	0	51	0.0	-66.58	400.05	9.90	-56.68
CC1=CC=C(NC(=O)[C@H]2C[C@@H](C(=O)[O-])C2)C(OCC[NH+](C)C)=C1	REAL300004324828	0	47	0.0	-83.27	369.61	8.53	-74.74
CC1=CC=C(NC(=O)[C@H]2C[C@]2(C(=O)[O-])C(C)C)C(OCC[NH+](C)C)=C1	REAL300004324829	0	53	0.0	-89.99	404.71	10.50	-79.49
CC1=CC=C(NC(=O)C2=CC(C(=O)[O-])=CC=C2C)C(OCC[NH+](C)C)=C1	REAL300004324830	0	50	0.0	-57.21	393.44	10.22	-46.99
CC1=CC=C(NC(=O)C2CC(C)(C(=O)[O-])C2)C(OCC[NH+](C)C)=C1	REAL300004324831	0	50	0.0	-67.67	386.14	8.96	-58.71
CC1=CC=C(NC(=O)C2=CC(C(=O)[O-])=NN2)C(OCC[NH+](C)C)=C1	REAL300004324832	0	44	0.0	-78.83	360.89	5.96	-72.87
CC1=CC=C(NC(=O)C2=NNC(C(=O)[O-])=C2)C(OCC[NH+](C)C)=C1	REAL300004324832	1	44	0.0	-67.93	362.09	5.88	-62.05
CC1=CC=C(NC(=O)C2=CN=CC(C(=O)[O-])=C2C)C(OCC[NH+](C)C)=C1	REAL300004324833	0	49	0.0	-77.50	382.97	8.30	-69.20
CCCC(C(=O)[O-])C(=O)NC1=CC=C(C)C=C1OCC[NH+](C)C	REAL300004324834	0	49	0.0	-60.61	378.73	8.74	-51.87
CC1=CC=C(NC(=O)C2=CC=C(C(=O)[O-])C=C2C)C(OCC[NH+](C)C)=C1	REAL300004324835	0	50	0.0	-75.09	393.43	10.22	-64.87
CC1=CC=C(NC(=O)C2=CC=C(C(=O)[O-])C=C2Cl)C(OCC[NH+](C)C)=C1	REAL300004324836	0	47	0.0	-75.21	389.49	10.05	-65.16
CC1=CC=C(NC(=O)C2CC3(CC(C(=O)[O-])C3)C2)C(OCC[NH+](C)C)=C1	REAL300004324837	0	54	0.0	-79.10	417.61	10.41	-68.69
COC1=CC(C(=O)[O-])=NC(C(=O)NC2=CC=C(C)C=C2OCC[NH+](C)C)=C1	REAL300004324838	0	50	0.0	-54.86	404.86	7.14	-47.72
CC1=CC=C(NC(=O)C2=CC=C(C(=O)[O-])N2C)C(OCC[NH+](C)C)=C1	REAL300004324839	0	48	0.0	-74.81	379.66	8.75	-66.06
CC1=CC=C(NC(=O)C2=CC=C(CCC(=O)[O-])C=C2)C(OCC[NH+](C)C)=C1	REAL300004324840	0	53	0.0	-74.74	420.24	11.13	-63.61
CC1=CC=C(NC(=O)CC2(CC(=O)[O-])CC2)C(OCC[NH+](C)C)=C1	REAL300004324841	0	50	0.0	-76.29	386.96	9.30	-66.99
CC1=CC=C(NC(=O)C2CC3(C2)C(C(=O)[O-])C3(F)F)C(OCC[NH+](C)C)=C1	REAL300004324842	0	51	0.0	-77.65	410.94	10.08	-67.57
CC1=CC=C(NC(=O)C2=CSC(C(=O)[O-])=N2)C(OCC[NH+](C)C)=C1	REAL300004324843	0	43	0.0	-56.92	366.68	6.68	-50.24
COC(C(=O)[O-])C(=O)NC1=CC=C(C)C=C1OCC[NH+](C)C	REAL300004324844	0	44	0.0	-64.11	353.02	7.16	-56.95
CC1=CC=C(NC(=O)[C@@]2(C)C[C@H]2C(=O)[O-])C(OCC[NH+](C)C)=C1	REAL300004324845	0	47	0.0	-93.24	367.47	9.49	-83.75
CC1=C(C(=O)NC2=CC=C(C)C=C2OCC[NH+](C)C)C=C(C(=O)[O-])S1	REAL300004324846	0	47	0.0	-60.81	386.13	9.42	-51.39
CC1=CC=C(NC(=O)C2=CC3=C(C(=O)[O-])C=CC=C3S2)C(OCC[NH+](C)C)=C1	REAL300004324847	0	50	0.0	-87.43	412.85	10.81	-76.62
CC1=CC=C(NC(=O)CCC2=CC=CN=C2C(=O)[O-])C(OCC[NH+](C)C)=C1	REAL300004324848	0	52	0.0	-77.21	411.48	8.99	-68.22
CC1=CC=C(NC(=O)/C=C/C2=CC=C(C(=O)[O-])C=C2)C(OCC[NH+](C)C)=C1	REAL300004324849	0	51	0.0	-80.14	411.51	10.73	-69.41
CC1=CC=C(NC(=O)C2=CC3=C(N2)C(C(=O)[O-])=CS3)C(OCC[NH+](C)C)=C1	REAL300004324850	0	48	0.0	-61.78	402.20	8.56	-53.22
CC1=CC=C(NC(=O)C2=CC3=C(C=C(C(=O)[O-])S3)N2)C(OCC[NH+](C)C)=C1	REAL300004324851	0	48	0.0	-74.92	402.38	8.70	-66.22
CC1=CC=C(NC(=O)C2=CC3=C(N2)C(C(=O)[O-])=CO3)C(OCC[NH+](C)C)=C1	REAL300004324852	0	48	0.0	-62.12	394.22	7.70	-54.42
CC1=CC=C(NC(=O)C2=CC=CC(C(=O)[O-])=C2C)C(OCC[NH+](C)C)=C1	REAL300004324853	0	50	0.0	-86.71	386.93	10.09	-76.62
CC1=CC=C(NC(=O)C=CC2=CC=C(C(=O)[O-])N=C2)C(OCC[NH+](C)C)=C1	REAL300004324854	0	50	0.0	-80.63	407.14	8.99	-71.64
CC1=CC=C(NC(=O)C2=CC(C(=O)[O-])=CS2)C(OCC[NH+](C)C)=C1	REAL300004324855	0	44	0.0	-81.62	370.23	8.56	-73.06
CC1=CC=C(NC(=O)[C@@H]2[C@H]3CC[C@H](O3)[C@@H]2C(=O)[O-])C(OCC[NH+](C)C)=C1	REAL300004324856	0	52	0.0	-85.14	396.21	8.24	-76.90
CC1=CC=C(NC(=O)C2=CC=CC3=C(C(=O)[O-])C=CC=C23)C(OCC[NH+](C)C)=C1	REAL300004324857	0	53	0.0	-81.43	413.03	11.62	-69.81
CC1=CC=C(NC(=O)[C@@]2(C(C)C)C[C@H]2C(=O)[O-])C(OCC[NH+](C)C)=C1	REAL300004324858	0	53	0.0	-73.17	405.82	9.50	-63.67
CC1=CC=C(NC(=O)CC2=CC=C(C(=O)[O-])C=C2C)C(OCC[NH+](C)C)=C1	REAL300004324859	0	53	0.0	-92.24	418.39	10.70	-81.54
CC1=CC=C(NC(=O)CC2=CC(C(=O)[O-])=CS2)C(OCC[NH+](C)C)=C1	REAL300004324860	0	47	0.0	-84.62	393.23	9.37	-75.25
CC1=CC=C(NC(=O)CC2=CC=C(C(=O)[O-])C(F)=C2)C(OCC[NH+](C)C)=C1	REAL300004324861	0	50	0.0	-95.16	406.73	10.23	-84.93
CC1=CC=C(NC(=O)[C@H]2[C@@H](C(=O)[O-])C2(C)C)C(OCC[NH+](C)C)=C1	REAL300004324862	0	50	0.0	-65.50	381.82	9.37	-56.13
CN(CCCC[NH+](C)C)C(=O)C1=CC=CC(OCC(=O)[O-])=C1	REAL300004324863	0	46	0.0	-76.51	363.11	9.05	-67.46
CN(CCCC[NH+](C)C)C(=O)C1=CC=CC=C1SCC1=C(C(=O)[O-])C=CO1	REAL300004324864	0	53	0.0	-82.09	431.81	11.78	-70.31
CC(SC1=CC=CC=C1C(=O)N(C)CCCC[NH+](C)C)C(=O)[O-]	REAL300004324865	0	49	0.0	-73.31	388.00	10.52	-62.79
CCOC1=CC(C(=O)N(C)CCCC[NH+](C)C)=CC=C1OCC(=O)[O-]	REAL300004324866	0	53	0.0	-79.14	412.28	9.69	-69.45
CN(CCCC[NH+](C)C)C(=O)CCC1=CC=C(C(=O)[O-])C=C1	REAL300004324867	0	48	0.0	-77.63	380.16	10.65	-66.98
CN(CCCC[NH+](C)C)C(=O)C=CC1=CC=C(C(=O)[O-])C=C1	REAL300004324868	0	46	0.0	-77.01	367.79	10.32	-66.69
CN(CCCC[NH+](C)C)C(=O)CNS(=O)(=O)C1=CC=C(C(=O)[O-])C=C1	REAL300004324869	0	50	0.0	-75.02	412.82	5.49	-69.53
CN(CCCC[NH+](C)C)C(=O)C1=CC(C(=O)[O-])=CC([N+](=O)[O-])=C1	REAL300004324870	0	44	0.0	-64.87	360.21	9.43	-55.44
CN(CCCC[NH+](C)C)C(=O)C1=CC(C(=O)[O-])=CC([N+](=O)[O-])=C1	REAL300004324871	0	44	0.0	-64.87	360.21	9.43	-55.44
CC1=C(C(=O)[O-])C=NN1C1=CC=C(C(=O)N(C)CCCC[NH+](C)C)C=C1	REAL300004324872	0	52	0.0	-77.10	407.04	10.33	-66.77
CN(CCCC[NH+](C)C)C(=O)C1=CC(C(=O)[O-])=NN1C1=CC=CC=C1	REAL300004324873	0	49	0.0	-78.74	387.01	9.87	-68.87
CN(CCCC[NH+](C)C)C(=O)CCC1=CC=CC=C1C(=O)[O-]	REAL300004324874	0	48	0.0	-75.18	371.61	10.37	-64.81
CC1=CC(C(=O)N(C)CCCC[NH+](C)C)=CC(C)=C1OCC(=O)[O-]	REAL300004324875	0	52	0.0	-75.16	407.15	10.59	-64.57
CN(CCCC[NH+](C)C)C(=O)C1=CC(Br)=CC(C(=O)[O-])=C1	REAL300004324876	0	42	0.0	-66.03	353.34	9.37	-56.66
CN(CCCC[NH+](C)C)C(=O)C1=CC=CC=C1C1=CC=CC=C1C(=O)[O-]	REAL300004324877	0	52	0.0	-81.38	401.73	12.99	-68.39
CN(CCCC[NH+](C)C)C(=O)C12CCC(C(=O)[O-])(CC1)CC2	REAL300004324878	0	52	0.0	-75.26	368.47	9.49	-65.77
CN(CCCC[NH+](C)C)C(=O)C1=CC=NC2=C(C(=O)[O-])C=NN21	REAL300004324879	0	44	0.0	-84.93	358.48	8.10	-76.83
CN(CCCC[NH+](C)C)C(=O)C1=C(CC(=O)[O-])C2=CC=CC=C2N1	REAL300004324880	0	49	0.0	-79.85	389.67	9.45	-70.40
CN(CCCC[NH+](C)C)C(=O)CC1CCCC2=CC=C(C(=O)[O-])C=C21	REAL300004324881	0	55	0.0	-72.83	413.10	12.06	-60.77
CN(CCCC[NH+](C)C)C(=O)C1=CC=C(OCC(=O)[O-])C=C1	REAL300004324882	0	46	0.0	-73.20	361.94	9.04	-64.16
CN(CCCC[NH+](C)C)C(=O)C1CC(C(=O)[O-])=NN1C1=CC=CC=C1	REAL300004324883	0	51	0.0	-84.98	401.50	9.66	-75.32
CN(CCCC[NH+](C)C)C(=O)C1=CC=C(C=CC(=O)[O-])C=C1	REAL300004324884	0	46	0.0	-76.52	363.08	10.05	-66.47
CN(CCCC[NH+](C)C)C(=O)C1=CC=CC=C1CCC(=O)[O-]	REAL300004324885	0	48	0.0	-71.50	370.90	10.27	-61.23
CN(CCCC[NH+](C)C)C(=O)CCCN1C=CC(C(=O)[O-])=N1	REAL300004324886	0	48	0.0	-89.09	383.78	8.70	-80.39
CN(CCCC[NH+](C)C)C(=O)[C@H]1CC[C@@H](CCC(=O)[O-])O1	REAL300004324887	0	49	0.0	-80.34	374.38	8.92	-71.42
CN(CCCC[NH+](C)C)C(=O)CC[C@@H]1C[C@H](C(=O)[O-])CO1	REAL300004324888	0	49	0.0	-72.22	376.63	7.94	-64.28
CN(CCCC[NH+](C)C)C(=O)[C@@H]1C2C=CC(CC2)[C@@H]1C(=O)[O-]	REAL300004324889	0	50	0.0	-61.82	362.55	10.41	-51.41
CN(CCCC[NH+](C)C)C(=O)C1(C(=O)[O-])CC1C1=CC=CC=C1	REAL300004324890	0	49	0.0	-68.13	378.44	10.61	-57.52
CN(CCCC[NH+](C)C)C(=O)C1=C(CC(=O)[O-])C2=CC=CC=C2N1	REAL300004324891	0	49	0.0	-79.85	389.67	9.45	-70.40
CN(CCCC[NH+](C)C)C(=O)CN1C=C(C(=O)[O-])C2=CC=CC=C21	REAL300004324892	0	49	0.0	-88.26	392.12	11.23	-77.03
CN(CCCC[NH+](C)C)C(=O)C1=CC=C(C(=O)[O-])C=C1Cl	REAL300004324893	0	42	0.0	-70.63	348.27	9.30	-61.33
COC1=CC(C(=O)[O-])=NC(C(=O)N(C)CCCC[NH+](C)C)=C1	REAL300004324894	0	45	0.0	-63.68	358.81	7.32	-56.36
CN(CCCC[NH+](C)C)C(=O)C1=CC=C(CCC(=O)[O-])C=C1	REAL300004324895	0	48	0.0	-72.25	374.49	10.35	-61.90
CN(CCCC[NH+](C)C)C(=O)C1=CC2=C(SC(C(=O)[O-])=C2)S1	REAL300004324896	0	42	0.0	-78.02	358.95	9.20	-68.82
COC1=CC(C(=O)[O-])=C(Cl)C(C(=O)N(C)CCCC[NH+](C)C)=C1	REAL300004324897	0	46	0.0	-75.24	368.29	8.44	-66.80
CC1=C(C(=O)[O-])C=CC(F)=C1C(=O)N(C)CCCC[NH+](C)C	REAL300004324898	0	45	0.0	-65.73	358.26	9.39	-56.34
CN(CCCC[NH+](C)C)C(=O)C1=CC2=C(C(=O)[O-])C=CC=C2S1	REAL300004324899	0	45	0.0	-84.73	364.31	9.91	-74.82
CN(CCCC[NH+](C)C)C(=O)CCC1=CC=CN=C1C(=O)[O-]	REAL300004324900	0	47	0.0	-78.82	367.23	8.61	-70.21
CN(CCCC[NH+](C)C)C(=O)/C=C/C1=CC=C(C(=O)[O-])C=C1	REAL300004324901	0	46	0.0	-77.07	367.79	10.33	-66.74
CN(CCCC[NH+](C)C)C(=O)C1=CC2=C(N1)C(C(=O)[O-])=CS2	REAL300004324902	0	43	0.0	-69.24	354.71	8.43	-60.81
CN(CCCC[NH+](C)C)C(=O)C1=CC2=C(C=C(C(=O)[O-])S2)N1	REAL300004324903	0	43	0.0	-75.52	354.92	8.53	-66.99
CN(CCCC[NH+](C)C)C(=O)C1=CC2=C(N1)C(C(=O)[O-])=CO2	REAL300004324904	0	43	0.0	-70.01	346.05	7.56	-62.45
CN(CCCC[NH+](C)C)C(=O)C=CC1=CC=C(C(=O)[O-])N=C1	REAL300004324905	0	45	0.0	-78.68	363.57	8.55	-70.13
CN(CCCC[NH+](C)C)C(=O)C1=CC=CC2=C(C(=O)[O-])C=CC=C12	REAL300004324906	0	48	0.0	-77.22	371.36	10.87	-66.35
CC1=CC(C(=O)[O-])=CC=C1CC(=O)N(C)CCCC[NH+](C)C	REAL300004324907	0	48	0.0	-82.73	375.87	10.35	-72.38
CN(CCCC[NH+](C)C)C(=O)CC1=CC=C(C(=O)[O-])C(F)=C1	REAL300004324908	0	45	0.0	-84.32	363.31	9.87	-74.45
CN(CCCC[NH+](C)C)C(=O)C1=C2CCCCC2=C(C(=O)[O-])S1	REAL300004324909	0	49	0.0	-73.47	378.04	10.18	-63.29
CN(CCCC[NH+](C)C)C(=O)C12CCC(C(=O)[O-])(CC1)CC2	REAL300004324910	0	52	0.0	-75.26	368.47	9.49	-65.77
CC(C)[C@H](NC(=O)C[N@@H+]1CCCC(C(=O)[O-])C1)C(C)(C)O	REAL300004324957	0	49	0.0	-49.62	348.03	5.51	-44.11
CC(C)[C@H](NC(=O)C[N@H+]1CCCC(C(=O)[O-])C1)C(C)(C)O	REAL300004324957	1	49	0.0	-46.52	346.15	5.20	-41.32
CN(C)C1=CC=CC(NC(=O)C[N@@H+]2CCCC(C(=O)[O-])C2)=N1	REAL300004325015	1	44	0.0	-51.49	339.66	8.57	-42.92
CN(C)C1=CC=CC(NC(=O)C[N@H+]2CCCC(C(=O)[O-])C2)=N1	REAL300004325015	1	44	0.0	-52.67	334.39	8.60	-44.07
CCC1=CC(O)=CC=C1NC(=O)C[N@@H+]1CCCC(C(=O)[O-])C1	REAL300004325107	0	44	0.0	-48.80	332.70	5.64	-43.16
CCC1=CC(O)=CC=C1NC(=O)C[N@H+]1CCCC(C(=O)[O-])C1	REAL300004325107	1	44	0.0	-50.63	334.21	6.13	-44.50
CN(C)C1=CC=[NH+]C(NC(=O)CCC2=CC=C(C(=O)[O-])C=C2)=C1	REAL300004325148	0	42	0.0	-72.77	345.30	8.52	-64.25
CN(C)C1=CC=[NH+]C(NC(=O)C=CC2=CC=C(C(=O)[O-])C=C2)=C1	REAL300004325149	0	40	0.0	-72.04	331.85	8.17	-63.87
CN(C)C1=CC=[NH+]C(NC(=O)CNS(=O)(=O)C2=CC=C(C(=O)[O-])C=C2)=C1	REAL300004325150	0	44	0.0	-71.30	376.88	3.40	-67.90
CN(C)C1=CC=[NH+]C(NC(=O)CCC2=CC=CC=C2C(=O)[O-])=C1	REAL300004325155	0	42	0.0	-57.50	336.12	8.26	-49.24
CN(C)C1=CC=[NH+]C(NC(=O)CC2CCC(C(=O)[O-])CC2)=C1	REAL300004325162	0	45	0.0	-63.07	336.66	7.79	-55.28
CN(C)C1=CC=[NH+]C(NC(=O)C23CCC(C(=O)[O-])(CC2)C3)=C1	REAL300004325163	0	43	0.0	-72.39	331.97	7.39	-65.00
CN(C)C1=CC=[NH+]C(NC(=O)C23CCC(C(=O)[O-])(CC2)CC3)=C1	REAL300004325164	0	46	0.0	-68.45	342.64	7.92	-60.53
CN(C)C1=CC=[NH+]C(NC(=O)CC2CCCC3=CC=C(C(=O)[O-])C=C32)=C1	REAL300004325167	0	49	0.0	-64.79	376.00	9.92	-54.87
CN(C)C1=CC=[NH+]C(NC(=O)C2(C(=O)[O-])CC3(CCC3)C2)=C1	REAL300004325169	0	43	0.0	-40.95	328.36	7.63	-33.32
CN(C)C1=CC=[NH+]C(NC(=O)C=CC2=CC(C(=O)[O-])=CO2)=C1	REAL300004325173	0	37	0.0	-66.49	318.27	6.49	-60.00
CN(C)C1=CC=[NH+]C(NC(=O)COCC2=C(C(=O)[O-])N=CO2)=C1	REAL300004325175	0	39	0.0	-73.75	332.00	2.67	-71.08
CN(C)C1=CC=[NH+]C(NC(=O)C=CC2=CC=C(C(=O)[O-])O2)=C1	REAL300004325176	0	37	0.0	-63.22	318.73	6.83	-56.39
CN(C)C1=CC=[NH+]C(NC(=O)CCCN2C=CC(C(=O)[O-])=N2)=C1	REAL300004325178	0	42	0.0	-84.63	347.84	6.56	-78.07
CN(C)C1=CC=[NH+]C(NC(=O)[C@H]2CC[C@@H](CCC(=O)[O-])O2)=C1	REAL300004325179	0	43	0.0	-72.04	343.07	6.87	-65.17
CN(C)C1=CC=[NH+]C(NC(=O)CC[C@@H]2C[C@H](C(=O)[O-])CO2)=C1	REAL300004325180	0	43	0.0	-64.38	341.43	5.84	-58.54
CN(C)C1=CC=[NH+]C(NC(=O)[C@@H]2C3C=CC(CC3)[C@@H]2C(=O)[O-])=C1	REAL300004325181	0	44	0.0	-41.66	328.46	8.15	-33.51
CN(C)C1=CC=[NH+]C(NC(=O)C2(C(=O)[O-])CC2C2=CC=CC=C2)=C1	REAL300004325183	0	43	0.0	-43.88	339.66	9.01	-34.87
CN(C)C1=CC=[NH+]C(NC(=O)CN2C=C(C(=O)[O-])C3=CC=CC=C32)=C1	REAL300004325185	0	43	0.0	-85.60	356.18	9.14	-76.46
CN(C)C1=CC=[NH+]C(NC(=O)C2CC3(CC(C(=O)[O-])C3)C2)=C1	REAL300004325188	0	43	0.0	-68.62	339.83	7.90	-60.72
CN(C)C1=CC=[NH+]C(NC(=O)C2CC3(C2)C(C(=O)[O-])C3(F)F)=C1	REAL300004325191	0	40	0.0	-64.69	333.10	7.55	-57.14
CN(C)C1=CC=[NH+]C(NC(=O)CCC2=CC=CN=C2C(=O)[O-])=C1	REAL300004325197	0	41	0.0	-63.44	332.73	6.51	-56.93
CN(C)C1=CC=[NH+]C(NC(=O)/C=C/C2=CC=C(C(=O)[O-])C=C2)=C1	REAL300004325198	0	40	0.0	-72.00	332.39	8.18	-63.82
CN(C)C1=CC=[NH+]C(NC(=O)C2(C(=O)[O-])CC3(CCC3)C2)=C1	REAL300004325199	0	43	0.0	-40.95	328.36	7.63	-33.32
CN(C)C1=CC=[NH+]C(NC(=O)C=CC2=CC=C(C(=O)[O-])N=C2)=C1	REAL300004325203	0	39	0.0	-73.44	328.42	6.43	-67.01
CN(C)C1=CC=[NH+]C(NC(=O)[C@@H]2[C@H]3CC[C@H](O3)[C@@H]2C(=O)[O-])=C1	REAL300004325204	0	41	0.0	-53.82	318.40	5.07	-48.75
CC1=CC(C(=O)[O-])=CC=C1CC(=O)NC1=CC(N(C)C)=CC=[NH+]1	REAL300004325206	0	42	0.0	-79.64	339.06	8.16	-71.48
CN(C)C1=CC=[NH+]C(NC(=O)CC2=CC(C(=O)[O-])=CS2)=C1	REAL300004325207	0	36	0.0	-73.91	314.38	6.84	-67.07
CN(C)C1=CC=[NH+]C(NC(=O)CC2=CC=C(C(=O)[O-])C(F)=C2)=C1	REAL300004325208	0	39	0.0	-81.57	327.00	7.75	-73.82
CN(C)C1=CC=[NH+]C(NC(=O)C23CCC(C(=O)[O-])(CC2)CC3)=C1	REAL300004325210	0	46	0.0	-68.45	342.64	7.92	-60.53
COC1=CC(O)=CC(NC(=O)C[N@@H+]2CCCC(C(=O)[O-])C2)=C1	REAL300004325275	1	42	0.0	-50.37	324.46	3.30	-47.07
COC1=CC(O)=CC(NC(=O)C[N@H+]2CCCC(C(=O)[O-])C2)=C1	REAL300004325275	1	42	0.0	-52.78	325.01	3.77	-49.01
CC1CCN(C(=O)C2=CC=C(C(=O)[O-])C=C2)CC[N@@H+]1CC1=CC=CC=C1	REAL300004325442	0	50	0.0	-72.75	367.00	11.88	-60.87
CC1CCN(C(=O)C2=CC=C(C(=O)[O-])C=C2)CC[N@H+]1CC1=CC=CC=C1	REAL300004325442	1	50	0.0	-75.17	367.95	11.29	-63.88
CC1CCN(C(=O)C2=CC=CC(OCC(=O)[O-])=C2)CC[N@@H+]1CC1=CC=CC=C1	REAL300004325443	0	54	0.0	-64.30	401.07	11.80	-52.50
CC1CCN(C(=O)C2=CC=CC(OCC(=O)[O-])=C2)CC[N@H+]1CC1=CC=CC=C1	REAL300004325443	1	54	0.0	-87.18	400.13	11.48	-75.70
CC1CCN(C(=O)C2=CC=CC(C(=O)[O-])=C2)CC[N@@H+]1CC1=CC=CC=C1	REAL300004325444	0	50	0.0	-76.90	376.28	11.88	-65.02
CC1CCN(C(=O)C2=CC=CC(C(=O)[O-])=C2)CC[N@H+]1CC1=CC=CC=C1	REAL300004325444	1	50	0.0	-62.75	371.18	11.58	-51.17
CC1CCN(C(=O)C2=CC=C(C(=O)[O-])S2)CC[N@@H+]1CC1=CC=CC=C1	REAL300004325445	0	47	0.0	-72.07	353.94	10.74	-61.33
CC1CCN(C(=O)C2=CC=C(C(=O)[O-])S2)CC[N@H+]1CC1=CC=CC=C1	REAL300004325445	1	47	0.0	-71.05	361.69	10.26	-60.79
CC1CCN(C(=O)C2=CC=CC(C(=O)[O-])=N2)CC[N@@H+]1CC1=CC=CC=C1	REAL300004325446	0	49	0.0	-51.68	358.40	11.26	-40.42
CC1CCN(C(=O)C2=CC=CC(C(=O)[O-])=N2)CC[N@H+]1CC1=CC=CC=C1	REAL300004325446	1	49	0.0	-48.78	369.44	10.72	-38.06
CC1CCN(C(=O)CCC2=CC=C(C(=O)[O-])C=C2)CC[N@@H+]1CC1=CC=CC=C1	REAL300004325447	0	56	0.0	-78.48	412.29	13.69	-64.79
CC1CCN(C(=O)CCC2=CC=C(C(=O)[O-])C=C2)CC[N@H+]1CC1=CC=CC=C1	REAL300004325447	1	56	0.0	-78.51	422.49	13.24	-65.27
CC1CCN(C(=O)C2=CC=NC(C(=O)[O-])=C2)CC[N@@H+]1CC1=CC=CC=C1	REAL300004325448	0	49	0.0	-87.62	365.77	9.77	-77.85
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CC1=COC(CC(=O)[O-])=C1C(=O)N1CC(C)(C)[N@H+](CC2=CC=CC=C2)CC1(C)C	REAL300004325590	0	59	0.0	-54.54	426.27	12.15	-42.39
CC1=COC(CC(=O)[O-])=C1C(=O)N1CC(C)(C)[N@@H+](CC2=CC=CC=C2)CC1(C)C	REAL300004325590	1	59	0.0	-75.93	431.91	12.35	-63.58
CC1(C)C[N@H+](CC2=CC=CC=C2)C(C)(C)CN1C(=O)C1=CC(C(=O)[O-])=CC=N1	REAL300004325591	0	55	0.0	-70.57	401.50	11.78	-58.79
CC1(C)C[N@@H+](CC2=CC=CC=C2)C(C)(C)CN1C(=O)C1=CC(C(=O)[O-])=CC=N1	REAL300004325591	1	55	0.0	-70.12	401.22	11.74	-58.38
CC(C)(CC(=O)[O-])CC(=O)N1CC(C)(C)[N@H+](CC2=CC=CC=C2)CC1(C)C	REAL300004325592	0	61	0.0	-71.54	415.86	12.44	-59.10
CC(C)(CC(=O)[O-])CC(=O)N1CC(C)(C)[N@@H+](CC2=CC=CC=C2)CC1(C)C	REAL300004325592	1	61	0.0	-71.86	416.02	12.42	-59.44
CC1(C)C[N@H+](CC2=CC=CC=C2)C(C)(C)CN1C(=O)CCCC(=O)[O-]	REAL300004325593	0	55	0.0	-75.01	393.67	11.60	-63.41
CC1(C)C[N@@H+](CC2=CC=CC=C2)C(C)(C)CN1C(=O)CCCC(=O)[O-]	REAL300004325593	1	55	0.0	-74.66	393.51	11.62	-63.04
CC(CC(=O)[O-])CC(=O)N1CC(C)(C)[N@H+](CC2=CC=CC=C2)CC1(C)C	REAL300004325594	0	58	0.0	-74.02	406.11	12.07	-61.95
CC(CC(=O)[O-])CC(=O)N1CC(C)(C)[N@@H+](CC2=CC=CC=C2)CC1(C)C	REAL300004325594	1	58	0.0	-73.68	406.28	12.07	-61.61
CC1(C)C[N@H+](CC2=CC=CC=C2)C(C)(C)CN1C(=O)C1=NOC(C(=O)[O-])=C1	REAL300004325595	0	52	0.0	-60.05	384.77	10.83	-49.22
CC1(C)C[N@@H+](CC2=CC=CC=C2)C(C)(C)CN1C(=O)C1=NOC(C(=O)[O-])=C1	REAL300004325595	1	52	0.0	-59.97	384.74	10.83	-49.14
CC1=C(C(=O)N2CC(C)(C)[N@H+](CC3=CC=CC=C3)CC2(C)C)C=C(C(=O)[O-])O1	REAL300004325596	0	56	0.0	-61.15	402.69	11.68	-49.47
CC1=C(C(=O)N2CC(C)(C)[N@@H+](CC3=CC=CC=C3)CC2(C)C)C=C(C(=O)[O-])O1	REAL300004325596	1	56	0.0	-63.02	407.90	11.88	-51.14
CC1=C(C(=O)[O-])OC(C(=O)N2CC(C)(C)[N@H+](CC3=CC=CC=C3)CC2(C)C)=C1	REAL300004325597	0	56	0.0	-55.53	408.00	11.88	-43.65
CC1=C(C(=O)[O-])OC(C(=O)N2CC(C)(C)[N@@H+](CC3=CC=CC=C3)CC2(C)C)=C1	REAL300004325597	1	56	0.0	-56.82	408.22	11.97	-44.85
CC1(C)C[N@H+](CC2=CC=CC=C2)C(C)(C)CN1C(=O)CN1C=C(C(=O)[O-])C=N1	REAL300004325598	0	56	0.0	-82.62	413.53	11.10	-71.52
CC1(C)C[N@@H+](CC2=CC=CC=C2)C(C)(C)CN1C(=O)CN1C=C(C(=O)[O-])C=N1	REAL300004325598	1	56	0.0	-82.58	413.48	11.10	-71.48
CC1(C)C[N@H+](CC2=CC=CC=C2)C(C)(C)CN1C(=O)C1=CC=C(C=CC(=O)[O-])O1	REAL300004325599	0	57	0.0	-59.64	423.13	12.48	-47.16
CC1(C)C[N@@H+](CC2=CC=CC=C2)C(C)(C)CN1C(=O)C1=CC=C(C=CC(=O)[O-])O1	REAL300004325599	1	57	0.0	-60.31	423.40	12.65	-47.66
CC1(C)C[N@H+](CC2=CC=CC=C2)C(C)(C)CN1C(=O)CCSCC(=O)[O-]	REAL300004325600	0	56	0.0	-69.28	416.70	12.19	-57.09
CC1(C)C[N@@H+](CC2=CC=CC=C2)C(C)(C)CN1C(=O)CCSCC(=O)[O-]	REAL300004325600	1	56	0.0	-69.16	416.54	12.21	-56.95
CC1(C)C[N@H+](CC2=CC=CC=C2)C(C)(C)CN1C(=O)C1=CC=C(C(=O)[O-])C=N1	REAL300004325601	0	55	0.0	-59.81	401.50	11.70	-48.11
CC1(C)C[N@@H+](CC2=CC=CC=C2)C(C)(C)CN1C(=O)C1=CC=C(C(=O)[O-])C=N1	REAL300004325601	1	55	0.0	-59.42	401.66	11.66	-47.76
CC1(C)C[N@H+](CC2=CC=CC=C2)C(C)(C)CN1C(=O)COCC(=O)[O-]	REAL300004325602	0	53	0.0	-77.39	385.80	10.74	-66.65
CC1(C)C[N@@H+](CC2=CC=CC=C2)C(C)(C)CN1C(=O)COCC(=O)[O-]	REAL300004325602	1	53	0.0	-77.09	385.64	10.73	-66.36
CN1N=C(C(=O)[O-])C=C1C(=O)N1CC(C)(C)[N@H+](CC2=CC=CC=C2)CC1(C)C	REAL300004325603	0	56	0.0	-66.26	401.80	10.22	-56.04
CN1N=C(C(=O)[O-])C=C1C(=O)N1CC(C)(C)[N@@H+](CC2=CC=CC=C2)CC1(C)C	REAL300004325603	1	56	0.0	-67.21	405.45	10.35	-56.86
C[C@@H]1C[C@H](C(=O)N2CC(C)(C)[N@H+](CC3=CC=CC=C3)CC2(C)C)O[C@H]1C(=O)[O-]	REAL300004325604	0	60	0.0	-79.60	421.31	12.07	-67.53
C[C@@H]1C[C@H](C(=O)N2CC(C)(C)[N@@H+](CC3=CC=CC=C3)CC2(C)C)O[C@H]1C(=O)[O-]	REAL300004325604	1	60	0.0	-77.46	425.97	12.21	-65.25
CC1(C)C[N@H+](CC2=CC=CC=C2)C(C)(C)CN1C(=O)C1=CC=C(CC(=O)[O-])C=C1	REAL300004325605	0	59	0.0	-64.40	426.56	13.36	-51.04
CC1(C)C[N@@H+](CC2=CC=CC=C2)C(C)(C)CN1C(=O)C1=CC=C(CC(=O)[O-])C=C1	REAL300004325605	1	59	0.0	-64.32	426.57	13.36	-50.96
CC1(C)C[N@H+](CC2=CC=CC=C2)C(C)(C)CN1C(=O)C=CC1=CC(C(=O)[O-])=CO1	REAL300004325606	0	57	0.0	-73.16	424.72	12.43	-60.73
CC1(C)C[N@@H+](CC2=CC=CC=C2)C(C)(C)CN1C(=O)C=CC1=CC(C(=O)[O-])=CO1	REAL300004325606	1	57	0.0	-73.19	424.70	12.42	-60.77
CC1(C)C[N@H+](CC2=CC=CC=C2)C(C)(C)CN1C(=O)C=CC1=CC=C(C(=O)[O-])O1	REAL300004325607	0	57	0.0	-65.54	426.28	12.77	-52.77
CC1(C)C[N@@H+](CC2=CC=CC=C2)C(C)(C)CN1C(=O)C=CC1=CC=C(C(=O)[O-])O1	REAL300004325607	1	57	0.0	-65.39	426.26	12.78	-52.61
CC1(C)C[N@H+](CC2=CC=CC=C2)C(C)(C)CN1C(=O)[C@H]1CC[C@@H](C(=O)[O-])C1	REAL300004325608	0	59	0.0	-79.80	409.97	12.34	-67.46
CC1(C)C[N@@H+](CC2=CC=CC=C2)C(C)(C)CN1C(=O)[C@H]1CC[C@@H](C(=O)[O-])C1	REAL300004325608	1	59	0.0	-79.98	410.65	12.37	-67.61
CC1=CC=C(C(=O)N2CC(C)(C)[N@H+](CC3=CC=CC=C3)CC2(C)C)C=C1C(=O)[O-]	REAL300004325609	0	59	0.0	-83.54	415.49	12.98	-70.56
CC1=CC=C(C(=O)N2CC(C)(C)[N@@H+](CC3=CC=CC=C3)CC2(C)C)C=C1C(=O)[O-]	REAL300004325609	1	59	0.0	-81.57	420.06	13.12	-68.45
CC1(C)C[N@H+](CC2=CC=CC=C2)C(C)(C)CN1C(=O)C1=CN=CC(C(=O)[O-])=C1	REAL300004325610	0	55	0.0	-73.49	399.14	10.71	-62.78
CC1(C)C[N@@H+](CC2=CC=CC=C2)C(C)(C)CN1C(=O)C1=CN=CC(C(=O)[O-])=C1	REAL300004325610	1	55	0.0	-74.48	394.54	10.58	-63.90
CC1=NC=C(C(=O)[O-])C=C1C(=O)N1CC(C)(C)[N@H+](CC2=CC=CC=C2)CC1(C)C	REAL300004325611	0	58	0.0	-60.32	421.26	11.43	-48.89
CC1=NC=C(C(=O)[O-])C=C1C(=O)N1CC(C)(C)[N@@H+](CC2=CC=CC=C2)CC1(C)C	REAL300004325611	1	58	0.0	-60.63	420.05	11.47	-49.16
CC1(C)C[N@H+](CC2=CC=CC=C2)C(C)(C)CN1C(=O)CN1C=CC(C(=O)[O-])=N1	REAL300004325612	0	56	0.0	-95.87	412.84	11.13	-84.74
CC1(C)C[N@@H+](CC2=CC=CC=C2)C(C)(C)CN1C(=O)CN1C=CC(C(=O)[O-])=N1	REAL300004325612	1	56	0.0	-93.01	412.81	11.14	-81.87
CC1(C)C[N@H+](CC2=CC=CC=C2)C(C)(C)CN1C(=O)[C@H]1CC[C@H]1C(=O)[O-]	REAL300004325613	0	56	0.0	-72.11	392.17	11.93	-60.18
CC1(C)C[N@@H+](CC2=CC=CC=C2)C(C)(C)CN1C(=O)[C@H]1CC[C@H]1C(=O)[O-]	REAL300004325613	1	56	0.0	-77.41	392.36	11.96	-65.45
CC1(C)C[N@H+](CC2=CC=CC=C2)C(C)(C)CN1C(=O)[C@H]1CC[C@H]1C(=O)[O-]	REAL300004325614	0	56	0.0	-72.11	392.17	11.93	-60.18
CC1(C)C[N@@H+](CC2=CC=CC=C2)C(C)(C)CN1C(=O)[C@H]1CC[C@H]1C(=O)[O-]	REAL300004325614	1	56	0.0	-77.41	392.36	11.96	-65.45
CC1(C)C[N@H+](CC2=CC=CC=C2)C(C)(C)CN1C(=O)[C@H]1C[C@H]1C(=O)[O-]	REAL300004325615	0	53	0.0	-56.72	375.00	11.72	-45.00
CC1(C)C[N@@H+](CC2=CC=CC=C2)C(C)(C)CN1C(=O)[C@H]1C[C@H]1C(=O)[O-]	REAL300004325615	1	53	0.0	-64.12	381.92	11.40	-52.72
CC1=C(C(=O)N2CC(C)(C)[N@H+](CC3=CC=CC=C3)CC2(C)C)OC(C(=O)[O-])=C1	REAL300004325616	0	56	0.0	-56.36	407.70	11.96	-44.40
CC1=C(C(=O)N2CC(C)(C)[N@@H+](CC3=CC=CC=C3)CC2(C)C)OC(C(=O)[O-])=C1	REAL300004325616	1	56	0.0	-56.30	407.96	11.96	-44.34
CCC(C(=O)[O-])C(=O)N1CC(C)(C)[N@H+](CC2=CC=CC=C2)CC1(C)C	REAL300004325617	0	55	0.0	-51.66	382.73	11.26	-40.40
CCC(C(=O)[O-])C(=O)N1CC(C)(C)[N@@H+](CC2=CC=CC=C2)CC1(C)C	REAL300004325617	1	55	0.0	-51.13	382.69	11.03	-40.10
CC(C)C(C(=O)[O-])C(=O)N1CC(C)(C)[N@H+](CC2=CC=CC=C2)CC1(C)C	REAL300004325618	0	58	0.0	-45.51	398.75	11.71	-33.80
CC(C)C(C(=O)[O-])C(=O)N1CC(C)(C)[N@@H+](CC2=CC=CC=C2)CC1(C)C	REAL300004325618	1	58	0.0	-53.36	403.18	11.78	-41.58
CC1(C)C[N@H+](CC2=CC=CC=C2)C(C)(C)CN1C(=O)[C@H]1CCCC[C@H]1C(=O)[O-]	REAL300004325619	0	62	0.0	-68.75	417.95	13.26	-55.49
CC1(C)C[N@@H+](CC2=CC=CC=C2)C(C)(C)CN1C(=O)[C@H]1CCCC[C@H]1C(=O)[O-]	REAL300004325619	1	62	0.0	-72.53	413.37	13.11	-59.42
CC1(C)C[N@H+](CC2=CC=CC=C2)C(C)(C)CN1C(=O)[C@@H]1C[C@H]1C(=O)[O-]	REAL300004325620	0	53	0.0	-68.54	382.97	11.49	-57.05
CC1(C)C[N@@H+](CC2=CC=CC=C2)C(C)(C)CN1C(=O)[C@@H]1C[C@H]1C(=O)[O-]	REAL300004325620	1	53	0.0	-66.52	382.20	11.48	-55.04
CC1(C)C[N@H+](CC2=CC=CC=C2)C(C)(C)CN1C(=O)C1CC2(CC2C(=O)[O-])C1	REAL300004325621	0	60	0.0	-74.14	426.37	13.27	-60.87
CC1(C)C[N@@H+](CC2=CC=CC=C2)C(C)(C)CN1C(=O)C1CC2(CC2C(=O)[O-])C1	REAL300004325621	1	60	0.0	-70.98	427.43	13.32	-57.66
CC1(C)C[N@H+](CC2=CC=CC=C2)C(C)(C)CN1C(=O)[C@H]1C[C@@H](C(=O)[O-])C1	REAL300004325622	0	56	0.0	-76.65	398.11	11.96	-64.69
CC1(C)C[N@@H+](CC2=CC=CC=C2)C(C)(C)CN1C(=O)[C@H]1C[C@@H](C(=O)[O-])C1	REAL300004325622	1	56	0.0	-73.56	397.15	11.93	-61.63
CC(C)[C@@]1(C(=O)[O-])C[C@@H]1C(=O)N1CC(C)(C)[N@H+](CC2=CC=CC=C2)CC1(C)C	REAL300004325623	0	62	0.0	-80.87	436.72	13.88	-66.99
CC(C)[C@@]1(C(=O)[O-])C[C@@H]1C(=O)N1CC(C)(C)[N@@H+](CC2=CC=CC=C2)CC1(C)C	REAL300004325623	1	62	0.0	-81.10	436.56	13.86	-67.24
CC1=CC=C(C(=O)[O-])C=C1C(=O)N1CC(C)(C)[N@H+](CC2=CC=CC=C2)CC1(C)C	REAL300004325624	0	59	0.0	-62.82	426.01	13.23	-49.59
CC1=CC=C(C(=O)[O-])C=C1C(=O)N1CC(C)(C)[N@@H+](CC2=CC=CC=C2)CC1(C)C	REAL300004325624	1	59	0.0	-62.73	424.88	13.29	-49.44
CC1(C(=O)[O-])CC(C(=O)N2CC(C)(C)[N@H+](CC3=CC=CC=C3)CC2(C)C)C1	REAL300004325625	0	59	0.0	-78.59	417.80	12.43	-66.16
CC1(C(=O)[O-])CC(C(=O)N2CC(C)(C)[N@@H+](CC3=CC=CC=C3)CC2(C)C)C1	REAL300004325625	1	59	0.0	-74.98	416.75	12.38	-62.60
CC1(C)C[N@H+](CC2=CC=CC=C2)C(C)(C)CN1C(=O)C1=CC(C(=O)[O-])=NN1	REAL300004325626	0	53	0.0	-76.47	387.28	9.46	-67.01
CC1(C)C[N@@H+](CC2=CC=CC=C2)C(C)(C)CN1C(=O)C1=CC(C(=O)[O-])=NN1	REAL300004325626	1	53	0.0	-77.02	383.94	9.48	-67.54
CC1=C(C(=O)[O-])C=NC=C1C(=O)N1CC(C)(C)[N@H+](CC2=CC=CC=C2)CC1(C)C	REAL300004325627	0	58	0.0	-67.79	415.73	11.32	-56.47
CC1=C(C(=O)[O-])C=NC=C1C(=O)N1CC(C)(C)[N@@H+](CC2=CC=CC=C2)CC1(C)C	REAL300004325627	1	58	0.0	-68.25	414.71	11.37	-56.88
CCCC(C(=O)[O-])C(=O)N1CC(C)(C)[N@H+](CC2=CC=CC=C2)CC1(C)C	REAL300004325628	0	58	0.0	-51.73	404.23	12.03	-39.70
CCCC(C(=O)[O-])C(=O)N1CC(C)(C)[N@@H+](CC2=CC=CC=C2)CC1(C)C	REAL300004325628	1	58	0.0	-51.17	404.19	11.78	-39.39
CC1=CC(C(=O)[O-])=CC=C1C(=O)N1CC(C)(C)[N@H+](CC2=CC=CC=C2)CC1(C)C	REAL300004325629	0	59	0.0	-70.14	425.92	13.25	-56.89
CC1=CC(C(=O)[O-])=CC=C1C(=O)N1CC(C)(C)[N@@H+](CC2=CC=CC=C2)CC1(C)C	REAL300004325629	1	59	0.0	-70.49	424.87	13.31	-57.18
CC1(C)C[N@H+](CC2=CC=CC=C2)C(C)(C)CN1C(=O)C1CC2(CC(C(=O)[O-])C2)C1	REAL300004325630	0	63	0.0	-75.45	446.55	13.76	-61.69
CC1(C)C[N@@H+](CC2=CC=CC=C2)C(C)(C)CN1C(=O)C1CC2(CC(C(=O)[O-])C2)C1	REAL300004325630	1	63	0.0	-75.49	446.88	13.78	-61.71
CN1C(C(=O)[O-])=CC=C1C(=O)N1CC(C)(C)[N@H+](CC2=CC=CC=C2)CC1(C)C	REAL300004325631	0	57	0.0	-71.49	407.20	11.86	-59.63
CN1C(C(=O)[O-])=CC=C1C(=O)N1CC(C)(C)[N@@H+](CC2=CC=CC=C2)CC1(C)C	REAL300004325631	1	57	0.0	-72.01	406.06	11.88	-60.13
CC1(C)C[N@H+](CC2=CC=CC=C2)C(C)(C)CN1C(=O)CC1(CC(=O)[O-])CC1	REAL300004325632	0	59	0.0	-65.28	418.98	12.74	-52.54
CC1(C)C[N@@H+](CC2=CC=CC=C2)C(C)(C)CN1C(=O)CC1(CC(=O)[O-])CC1	REAL300004325632	1	59	0.0	-62.09	417.83	12.75	-49.34
CC1(C)C[N@H+](CC2=CC=CC=C2)C(C)(C)CN1C(=O)C1=CSC(C(=O)[O-])=N1	REAL300004325633	0	52	0.0	-50.66	393.52	10.64	-40.02
CC1(C)C[N@@H+](CC2=CC=CC=C2)C(C)(C)CN1C(=O)C1=CSC(C(=O)[O-])=N1	REAL300004325633	1	52	0.0	-49.24	393.16	10.61	-38.63
COC(C(=O)[O-])C(=O)N1CC(C)(C)[N@H+](CC2=CC=CC=C2)CC1(C)C	REAL300004325634	0	53	0.0	-59.08	378.57	10.19	-48.89
COC(C(=O)[O-])C(=O)N1CC(C)(C)[N@@H+](CC2=CC=CC=C2)CC1(C)C	REAL300004325634	1	53	0.0	-49.88	372.61	10.14	-39.74
C[C@]1(C(=O)N2CC(C)(C)[N@H+](CC3=CC=CC=C3)CC2(C)C)C[C@H]1C(=O)[O-]	REAL300004325635	0	56	0.0	-58.58	391.04	11.42	-47.16
C[C@]1(C(=O)N2CC(C)(C)[N@@H+](CC3=CC=CC=C3)CC2(C)C)C[C@H]1C(=O)[O-]	REAL300004325635	1	56	0.0	-54.03	385.97	11.65	-42.38
CC(C(=O)[O-])C(=O)N1CC(C)(C)[N@H+](CC2=CC=CC=C2)CC1(C)C	REAL300004325636	0	52	0.0	-73.39	358.96	11.06	-62.33
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CC1CC[NH+](C2CCC(NC(=O)C3CC(C)(C(=O)[O-])C3)CC2)CC1	REAL300004326188	0	56	0.0	-68.73	402.07	9.76	-58.97
CC1CC[NH+](C2CCC(NC(=O)C3=C(C(=O)[O-])SC=C3)CC2)CC1	REAL300004326189	0	50	0.0	-86.46	375.92	10.72	-75.74
CC1CC[NH+](C2CCC(NC(=O)C3=CC(C(=O)[O-])=NN3)CC2)CC1	REAL300004326190	0	50	0.0	-79.16	376.76	6.78	-72.38
CC1=C(C(=O)[O-])C=NC=C1C(=O)NC1CCC([NH+]2CCC(C)CC2)CC1	REAL300004326191	0	55	0.0	-76.01	394.14	9.54	-66.47
CCCC(C(=O)[O-])C(=O)NC1CCC([NH+]2CCC(C)CC2)CC1	REAL300004326192	0	55	0.0	-60.97	393.18	9.81	-51.16
CC1=CC(C(=O)[O-])=CC=C1C(=O)NC1CCC([NH+]2CCC(C)CC2)CC1	REAL300004326193	0	56	0.0	-74.79	404.48	11.44	-63.35
CC1CC[NH+](C2CCC(NC(=O)C3=CC=C(C(=O)[O-])C=C3Cl)CC2)CC1	REAL300004326194	0	53	0.0	-73.53	405.38	10.87	-62.66
CC1CC[NH+](C2CCC(NC(=O)C3CC4(CC(C(=O)[O-])C4)C3)CC2)CC1	REAL300004326195	0	60	0.0	-76.20	433.85	11.21	-64.99
COC1=CC(C(=O)[O-])=NC(C(=O)NC2CCC([NH+]3CCC(C)CC3)CC2)=C1	REAL300004326196	0	56	0.0	-64.02	420.75	7.97	-56.05
CC1CC[NH+](C2CCC(NC(=O)C3=CC=C(C(=O)[O-])N3C)CC2)CC1	REAL300004326197	0	54	0.0	-76.49	391.04	9.96	-66.53
CC1CC[NH+](C2CCC(NC(=O)C3(C(=O)[O-])CC=CC3)CC2)CC1	REAL300004326198	0	54	0.0	-63.68	389.37	9.89	-53.79
CC1CC[NH+](C2CCC(NC(=O)C3=CC=C(CCC(=O)[O-])C=C3)CC2)CC1	REAL300004326199	0	59	0.0	-73.93	436.48	11.93	-62.00
CC1=NNC(C(=O)NC2CCC([NH+]3CCC(C)CC3)CC2)=C1C(=O)[O-]	REAL300004326200	0	53	0.0	-77.98	388.45	8.18	-69.80
CC1CC[NH+](C2CCC(NC(=O)CC3(CC(=O)[O-])CC3)CC2)CC1	REAL300004326201	0	56	0.0	-69.44	404.45	10.09	-59.35
CC1CC[NH+](C2CCC(NC(=O)C3CC4(C3)C(C(=O)[O-])C4(F)F)CC2)CC1	REAL300004326202	0	57	0.0	-73.66	426.98	10.85	-62.81
CC1CC[NH+](C2CCC(NC(=O)C3=CSC(C(=O)[O-])=N3)CC2)CC1	REAL300004326203	0	49	0.0	-56.53	378.15	7.91	-48.62
COC(C(=O)[O-])C(=O)NC1CCC([NH+]2CCC(C)CC2)CC1	REAL300004326204	0	50	0.0	-63.60	368.28	8.09	-55.51
CC1CC[NH+](C2CCC(NC(=O)[C@@]3(C)C[C@H]3C(=O)[O-])CC2)CC1	REAL300004326205	0	53	0.0	-86.82	377.01	10.79	-76.03
CC1=C(C(=O)NC2CCC([NH+]3CCC(C)CC3)CC2)C=C(C(=O)[O-])S1	REAL300004326206	0	53	0.0	-66.96	402.15	10.20	-56.76
CC1=C(C(=O)[O-])C=CC(F)=C1C(=O)NC1CCC([NH+]2CCC(C)CC2)CC1	REAL300004326207	0	56	0.0	-67.72	416.82	10.65	-57.07
CC1CC[NH+](C2CCC(NC(=O)CCC3=CC=CN=C3C(=O)[O-])CC2)CC1	REAL300004326208	0	58	0.0	-77.03	426.54	9.81	-67.22
CC1CC[NH+](C2CCC(NC(=O)C34CC(C(=O)[O-])(C3)CO4)CC2)CC1	REAL300004326209	0	55	0.0	-68.87	398.33	8.35	-60.52
CC1CC[NH+](C2CCC(NC(=O)/C=C/C3=CC=C(C(=O)[O-])C=C3)CC2)CC1	REAL300004326210	0	57	0.0	-78.29	427.42	11.55	-66.74
CC1CC1(C(=O)[O-])C(=O)NC1CCC([NH+]2CCC(C)CC2)CC1	REAL300004326211	0	53	0.0	-57.50	379.36	9.48	-48.02
CC1CC[NH+](C2CCC(NC(=O)C3(C(=O)[O-])CC4(CCC4)C3)CC2)CC1	REAL300004326212	0	60	0.0	-59.93	424.04	11.06	-48.87
CC1CC[NH+](C2CCC(NC(=O)C3=C(C(=O)[O-])C=NN3C)CC2)CC1	REAL300004326213	0	53	0.0	-75.77	398.80	7.78	-67.99
CC1CC[NH+](C2CCC(NC(=O)C3=CC4=C(N3)C(C(=O)[O-])=CS4)CC2)CC1	REAL300004326214	0	54	0.0	-67.87	418.07	9.38	-58.49
CC1CC[NH+](C2CCC(NC(=O)C3=CC4=C(C=C(C(=O)[O-])S4)N3)CC2)CC1	REAL300004326215	0	54	0.0	-75.98	418.26	9.52	-66.46
CC1CC[NH+](C2CCC(NC(=O)C3=CC4=C(N3)C(C(=O)[O-])=CO4)CC2)CC1	REAL300004326216	0	54	0.0	-64.40	405.00	8.92	-55.48
CC1=C(C(=O)[O-])C=CC=C1C(=O)NC1CCC([NH+]2CCC(C)CC2)CC1	REAL300004326217	0	56	0.0	-84.38	398.63	11.33	-73.05
CC1CC[NH+](C2CCC(NC(=O)C=CC3=CC=C(C(=O)[O-])N=C3)CC2)CC1	REAL300004326218	0	56	0.0	-80.59	418.77	10.19	-70.40
C=C1CCC1(C(=O)[O-])C(=O)NC1CCC([NH+]2CCC(C)CC2)CC1	REAL300004326219	0	54	0.0	-62.48	393.09	9.84	-52.64
CC1CC[NH+](C2CCC(NC(=O)C3=CC(C(=O)[O-])=CS3)CC2)CC1	REAL300004326220	0	50	0.0	-79.38	386.11	9.38	-70.00
CC1CC[NH+](C2CCC(NC(=O)[C@@H]3[C@H]4CC[C@H](O4)[C@@H]3C(=O)[O-])CC2)CC1	REAL300004326221	0	58	0.0	-71.70	409.48	8.43	-63.27
CC1CC[NH+](C2CCC(NC(=O)C3=CC=CC4=C(C(=O)[O-])C=CC=C34)CC2)CC1	REAL300004326222	0	59	0.0	-83.41	424.48	12.85	-70.56
CC(C)[C@]1(C(=O)NC2CCC([NH+]3CCC(C)CC3)CC2)C[C@H]1C(=O)[O-]	REAL300004326223	0	59	0.0	-66.17	422.17	10.32	-55.85
CC1=CC(C(=O)[O-])=CC=C1CC(=O)NC1CCC([NH+]2CCC(C)CC2)CC1	REAL300004326224	0	59	0.0	-85.17	434.28	11.49	-73.68
CC1CC[NH+](C2CCC(NC(=O)CC3=CC(C(=O)[O-])=CS3)CC2)CC1	REAL300004326225	0	53	0.0	-81.86	409.11	10.16	-71.70
CC1CC[NH+](C2CCC(NC(=O)CC3=CC=C(C(=O)[O-])C(F)=C3)CC2)CC1	REAL300004326226	0	56	0.0	-86.44	422.12	11.06	-75.38
CC1CC[NH+](C2CCC(NC(=O)[C@H]3[C@@H](C(=O)[O-])C3(C)C)CC2)CC1	REAL300004326227	0	56	0.0	-67.28	395.14	10.31	-56.97
CC1CC[NH+](C2CCC(NC(=O)C34CCC(C(=O)[O-])(CC3)CC4)CC2)CC1	REAL300004326228	0	63	0.0	-77.40	432.03	11.66	-65.74
CCCOC1=CC=C(C(C)(C)NC(=O)C[N@@H+]2CCCC(C(=O)[O-])C2)C=C1	REAL300004326298	0	56	0.0	-48.76	415.20	9.71	-39.05
CCCOC1=CC=C(C(C)(C)NC(=O)C[N@H+]2CCCC(C(=O)[O-])C2)C=C1	REAL300004326298	1	56	0.0	-47.87	409.72	9.74	-38.13
CN(C(=O)C1=CC=C(C(=O)[O-])C=C1)C(C)(C)C[NH+]1CCOCC1	REAL300004326338	1	47	0.0	-77.44	334.29	8.11	-69.33
CN(C(=O)C1=CC=CC(OCC(=O)[O-])=C1)C(C)(C)C[NH+]1CCOCC1	REAL300004326339	1	51	0.0	-64.54	364.05	8.46	-56.08
CN(C(=O)C1=CC=CC(C(=O)[O-])=C1)C(C)(C)C[NH+]1CCOCC1	REAL300004326340	1	47	0.0	-90.24	333.00	8.17	-82.07
CCOC1=CC(C(=O)N(C)C(C)(C)C[NH+]2CCOCC2)=CC=C1OCC(=O)[O-]	REAL300004326343	1	58	0.0	-80.39	424.42	9.09	-71.30
CN(C(=O)CCC1=CC=C(C(=O)[O-])C=C1)C(C)(C)C[NH+]1CCOCC1	REAL300004326344	1	53	0.0	-80.02	390.13	9.83	-70.19
CN(C(=O)C=CC1=CC=C(C(=O)[O-])C=C1)C(C)(C)C[NH+]1CCOCC1	REAL300004326346	1	51	0.0	-80.03	377.83	9.50	-70.53
CN(C(=O)CCC1=CC=CC=C1C(=O)[O-])C(C)(C)C[NH+]1CCOCC1	REAL300004326350	1	53	0.0	-70.12	377.65	10.06	-60.06
CC1=CC(C(=O)N(C)C(C)(C)C[NH+]2CCOCC2)=CC(C)=C1OCC(=O)[O-]	REAL300004326351	1	57	0.0	-81.08	408.09	10.02	-71.06
CN(C(=O)CC1=CC=CC(C(=O)[O-])=C1)C(C)(C)C[NH+]1CCOCC1	REAL300004326352	1	50	0.0	-88.22	368.72	9.00	-79.22
CN(C(=O)C1CCCC(C(=O)[O-])C1)C(C)(C)C[NH+]1CCOCC1	REAL300004326353	1	53	0.0	-85.25	364.27	8.66	-76.59
CN(C(=O)CC(C)(C)CC(=O)[O-])C(C)(C)C[NH+]1CCOCC1	REAL300004326356	1	52	0.0	-75.67	352.51	7.27	-68.40
CN(C(=O)[C@H]1CC[C@H](C(=O)[O-])CC1)C(C)(C)C[NH+]1CCOCC1	REAL300004326359	1	53	0.0	-76.41	360.78	8.13	-68.28
CN(C(=O)C1CCC(C(=O)[O-])CC1)C(C)(C)C[NH+]1CCOCC1	REAL300004326360	1	53	0.0	-80.24	359.22	8.27	-71.97
CN(C(=O)CC1=CC=C(C(=O)[O-])C=C1)C(C)(C)C[NH+]1CCOCC1	REAL300004326361	1	50	0.0	-87.90	368.72	9.01	-78.89
CN(C(=O)CN1C=C(C(=O)[O-])N=N1)C(C)(C)C[NH+]1CCOCC1	REAL300004326362	1	46	0.0	-88.50	345.87	4.95	-83.55
CN(C(=O)C1=CC(Br)=CC(C(=O)[O-])=C1)C(C)(C)C[NH+]1CCOCC1	REAL300004326364	1	47	0.0	-76.62	358.17	8.83	-67.79
CN(C(=O)C1=CC=C(C(=O)[O-])C=C1)C(C)(C)C[NH+]1CCOCC1	REAL300004326365	1	47	0.0	-77.44	334.29	8.11	-69.33
CN(C(=O)[C@H]1CC[C@@H](C(=O)[O-])C1)C(C)(C)C[NH+]1CCOCC1	REAL300004326366	1	50	0.0	-83.82	344.17	7.57	-76.25
CN(C(=O)C1=CC=CC(CC(=O)[O-])=C1)C(C)(C)C[NH+]1CCOCC1	REAL300004326367	1	50	0.0	-81.85	352.72	8.84	-73.01
CN(C(=O)CC1CCC(C(=O)[O-])CC1)C(C)(C)C[NH+]1CCOCC1	REAL300004326371	1	56	0.0	-84.34	378.65	9.44	-74.90
CN(C(=O)CC(C)(C)CC(=O)[O-])C(C)(C)C[NH+]1CCOCC1	REAL300004326372	1	52	0.0	-75.67	352.51	7.27	-68.40
CC(CC(=O)[O-])CC(=O)N(C)C(C)(C)C[NH+]1CCOCC1	REAL300004326373	1	49	0.0	-77.60	342.77	6.90	-70.70
CN(C(=O)C1=C(CC(=O)[O-])C2=CC=CC=C2N1)C(C)(C)C[NH+]1CCOCC1	REAL300004326375	1	54	0.0	-80.06	391.93	8.81	-71.25
CN(C(=O)CC1CCCC2=CC=C(C(=O)[O-])C=C21)C(C)(C)C[NH+]1CCOCC1	REAL300004326377	1	60	0.0	-71.62	420.30	11.53	-60.09
CN(C(=O)CN1C=C(C(=O)[O-])C=N1)C(C)(C)C[NH+]1CCOCC1	REAL300004326380	1	47	0.0	-84.57	350.80	6.44	-78.13
CN(C(=O)C1=CC=C(OCC(=O)[O-])C=C1)C(C)(C)C[NH+]1CCOCC1	REAL300004326382	1	51	0.0	-77.10	365.28	8.40	-68.70
CN(C(=O)CCSCC(=O)[O-])C(C)(C)C[NH+]1CCOCC1	REAL300004326383	1	47	0.0	-74.45	353.19	7.03	-67.42
CN(C(=O)C1=CC=C(CC(=O)[O-])C=C1)C(C)(C)C[NH+]1CCOCC1	REAL300004326387	1	50	0.0	-71.22	356.17	8.89	-62.33
CN(C(=O)C1=CC=C(C=CC(=O)[O-])C=C1)C(C)(C)C[NH+]1CCOCC1	REAL300004326388	1	51	0.0	-82.03	366.11	9.42	-72.61
CN(C(=O)C=CC1=CC(C(=O)[O-])=CO1)C(C)(C)C[NH+]1CCOCC1	REAL300004326389	1	48	0.0	-76.38	362.33	7.74	-68.64
CN(C(=O)COCC1=C(C(=O)[O-])N=CO1)C(C)(C)C[NH+]1CCOCC1	REAL300004326390	1	50	0.0	-86.91	376.82	3.98	-82.93
CN(C(=O)C=CC1=CC=C(C(=O)[O-])O1)C(C)(C)C[NH+]1CCOCC1	REAL300004326391	1	48	0.0	-70.63	363.91	8.10	-62.53
CN(C(=O)[C@H]1CC[C@@H](C(=O)[O-])C1)C(C)(C)C[NH+]1CCOCC1	REAL300004326392	1	50	0.0	-83.82	344.17	7.57	-76.25
CC1=CC=C(C(=O)N(C)C(C)(C)C[NH+]2CCOCC2)C=C1C(=O)[O-]	REAL300004326393	1	50	0.0	-82.91	357.50	8.60	-74.31
CN(C(=O)CN1C=CC(C(=O)[O-])=N1)C(C)(C)C[NH+]1CCOCC1	REAL300004326396	1	47	0.0	-87.08	352.08	6.68	-80.40
CN(C(=O)CCCN1C=CC(C(=O)[O-])=N1)C(C)(C)C[NH+]1CCOCC1	REAL300004326397	1	53	0.0	-93.28	393.74	7.88	-85.40
CN(C(=O)CC[C@@H]1C[C@H](C(=O)[O-])CO1)C(C)(C)C[NH+]1CCOCC1	REAL300004326399	1	54	0.0	-76.23	385.15	7.13	-69.10
CN(C(=O)[C@@H]1C2C=CC(CC2)[C@@H]1C(=O)[O-])C(C)(C)C[NH+]1CCOCC1	REAL300004326401	1	55	0.0	-50.47	347.25	9.40	-41.07
CC(C)C(C(=O)[O-])C(=O)N(C)C(C)(C)C[NH+]1CCOCC1	REAL300004326402	1	49	0.0	-60.16	336.68	6.52	-53.64
CN(C(=O)[C@H]1CCCC[C@H]1C(=O)[O-])C(C)(C)C[NH+]1CCOCC1	REAL300004326403	1	53	0.0	-80.78	348.89	8.49	-72.29
CN(C(=O)C[N@@H+]1CCCC(C(=O)[O-])C1)C(C)(C)CN1CCOCC1	REAL300004326404	0	55	0.0	-46.45	384.83	6.77	-39.68
CN(C(=O)C[N@H+]1CCCC(C(=O)[O-])C1)C(C)(C)CN1CCOCC1	REAL300004326404	1	55	0.0	-46.87	383.27	6.75	-40.12
CN(C(=O)C1=C(CC(=O)[O-])C2=CC=CC=C2N1)C(C)(C)C[NH+]1CCOCC1	REAL300004326405	1	54	0.0	-80.06	391.93	8.81	-71.25
CN(C(=O)CN1C=C(C(=O)[O-])C2=CC=CC=C21)C(C)(C)C[NH+]1CCOCC1	REAL300004326406	1	54	0.0	-93.83	402.08	10.42	-83.41
CN(C(=O)C1CC2(CC2C(=O)[O-])C1)C(C)(C)C[NH+]1CCOCC1	REAL300004326407	1	51	0.0	-79.42	366.42	8.66	-70.76
CC(C)[C@@]1(C(=O)[O-])C[C@@H]1C(=O)N(C)C(C)(C)C[NH+]1CCOCC1	REAL300004326408	1	53	0.0	-84.68	368.76	9.17	-75.51
CC1=CC=C(C(=O)[O-])C=C1C(=O)N(C)C(C)(C)C[NH+]1CCOCC1	REAL300004326409	1	50	0.0	-63.51	354.54	8.91	-54.60
CN(C(=O)C1CC(C)(C(=O)[O-])C1)C(C)(C)C[NH+]1CCOCC1	REAL300004326410	1	50	0.0	-65.93	341.44	7.82	-58.11
CCCC(C(=O)[O-])C(=O)N(C)C(C)(C)C[NH+]1CCOCC1	REAL300004326413	1	49	0.0	-63.27	347.01	6.90	-56.37
CC1=CC(C(=O)[O-])=CC=C1C(=O)N(C)C(C)(C)C[NH+]1CCOCC1	REAL300004326414	1	50	0.0	-76.19	355.50	8.83	-67.36
CN(C(=O)C1CC2(CC(C(=O)[O-])C2)C1)C(C)(C)C[NH+]1CCOCC1	REAL300004326416	1	54	0.0	-74.16	386.32	9.35	-64.81
CN(C(=O)C1=CC=C(C(=O)[O-])N1C)C(C)(C)C[NH+]1CCOCC1	REAL300004326418	1	48	0.0	-73.08	338.31	7.74	-65.34
CN(C(=O)C1=CC=C(CCC(=O)[O-])C=C1)C(C)(C)C[NH+]1CCOCC1	REAL300004326419	1	53	0.0	-76.24	377.56	9.70	-66.54
CN(C(=O)CC1(CC(=O)[O-])CC1)C(C)(C)C[NH+]1CCOCC1	REAL300004326420	1	50	0.0	-59.80	354.78	8.30	-51.50
CN(C(=O)C1CC2(C1)C(C(=O)[O-])C2(F)F)C(C)(C)C[NH+]1CCOCC1	REAL300004326421	1	51	0.0	-75.46	366.36	8.91	-66.55
CN(C(=O)CCC1=CC=CN=C1C(=O)[O-])C(C)(C)C[NH+]1CCOCC1	REAL300004326427	1	52	0.0	-68.71	377.32	7.79	-60.92
CN(C(=O)/C=C/C1=CC=C(C(=O)[O-])C=C1)C(C)(C)C[NH+]1CCOCC1	REAL300004326428	1	51	0.0	-81.67	374.75	9.37	-72.30
CN(C(=O)C1=CC2=C(C=C(C(=O)[O-])S2)N1)C(C)(C)C[NH+]1CCOCC1	REAL300004326430	1	48	0.0	-77.95	354.74	8.04	-69.91
CC1=C(C(=O)[O-])C=CC=C1C(=O)N(C)C(C)(C)C[NH+]1CCOCC1	REAL300004326432	1	50	0.0	-83.07	350.14	8.72	-74.35
CN(C(=O)C=CC1=CC=C(C(=O)[O-])N=C1)C(C)(C)C[NH+]1CCOCC1	REAL300004326433	1	50	0.0	-81.05	373.61	7.72	-73.33
CN(C(=O)[C@@H]1[C@H]2CC[C@H](O2)[C@@H]1C(=O)[O-])C(C)(C)C[NH+]1CCOCC1	REAL300004326435	1	52	0.0	-65.85	341.45	6.82	-59.03
CN(C(=O)C1=CC=CC2=C(C(=O)[O-])C=CC=C12)C(C)(C)C[NH+]1CCOCC1	REAL300004326436	1	53	0.0	-82.64	376.62	10.26	-72.38
CC(C)[C@]1(C(=O)N(C)C(C)(C)C[NH+]2CCOCC2)C[C@H]1C(=O)[O-]	REAL300004326437	1	53	0.0	-68.81	366.92	8.44	-60.37
CC1=CC(C(=O)[O-])=CC=C1CC(=O)N(C)C(C)(C)C[NH+]1CCOCC1	REAL300004326438	1	53	0.0	-89.48	385.84	9.53	-79.95
CN(C(=O)CC1=CC(C(=O)[O-])=CS1)C(C)(C)C[NH+]1CCOCC1	REAL300004326439	1	47	0.0	-86.43	360.27	8.15	-78.28
CN(C(=O)CC1=CC=C(C(=O)[O-])C(F)=C1)C(C)(C)C[NH+]1CCOCC1	REAL300004326440	1	50	0.0	-91.46	373.27	9.03	-82.43
CN(C(=O)[C@H]1[C@@H](C(=O)[O-])C1(C)C)C(C)(C)C[NH+]1CCOCC1	REAL300004326441	1	50	0.0	-50.68	334.86	8.60	-42.08
CN(C(=O)C1=CC=C(C(=O)[O-])C=C1)C(C)(C)C[NH+]1CCCCCC1	REAL300004326443	0	52	0.0	-69.86	358.77	10.93	-58.93
CN(C(=O)C1=CC=CC(OCC(=O)[O-])=C1)C(C)(C)C[NH+]1CCCCCC1	REAL300004326444	0	56	0.0	-79.80	393.14	11.61	-68.19
CN(C(=O)C1=CC=CC(C(=O)[O-])=C1)C(C)(C)C[NH+]1CCCCCC1	REAL300004326445	0	52	0.0	-83.49	363.01	10.78	-72.71
CN(C(=O)C1=CC=C(C(=O)[O-])S1)C(C)(C)C[NH+]1CCCCCC1	REAL300004326446	0	49	0.0	-69.89	347.37	9.91	-59.98
CN(C(=O)C1=CC=CC(C(=O)[O-])=N1)C(C)(C)C[NH+]1CCCCCC1	REAL300004326447	0	51	0.0	-51.07	353.82	10.09	-40.98
CN(C(=O)CCC1=CC=C(C(=O)[O-])C=C1)C(C)(C)C[NH+]1CCCCCC1	REAL300004326448	0	58	0.0	-79.20	403.73	11.79	-67.41
CN(C(=O)C1=CC=NC(C(=O)[O-])=C1)C(C)(C)C[NH+]1CCCCCC1	REAL300004326449	0	51	0.0	-86.02	358.88	9.01	-77.01
CN(C(=O)C=CC1=CC=C(C(=O)[O-])C=C1)C(C)(C)C[NH+]1CCCCCC1	REAL300004326450	0	56	0.0	-74.50	392.48	12.33	-62.17
CN(C(=O)C1=CC(C(=O)[O-])=CC([N+](=O)[O-])=C1)C(C)(C)C[NH+]1CCCCCC1	REAL300004326451	0	54	0.0	-57.49	383.24	11.05	-46.44
CN(C(=O)C1=CC(C(=O)[O-])=CC([N+](=O)[O-])=C1)C(C)(C)C[NH+]1CCCCCC1	REAL300004326452	0	54	0.0	-57.49	383.24	11.05	-46.44
CN(C(=O)C1=CC=C(C(=O)[O-])O1)C(C)(C)C[NH+]1CCCCCC1	REAL300004326453	0	49	0.0	-57.30	342.49	9.54	-47.76
CN(C(=O)CCC1=CC=CC=C1C(=O)[O-])C(C)(C)C[NH+]1CCCCCC1	REAL300004326454	0	58	0.0	-72.55	394.97	11.50	-61.05
CC1=CC(C(=O)N(C)C(C)(C)C[NH+]2CCCCCC2)=CC(C)=C1OCC(=O)[O-]	REAL300004326455	0	62	0.0	-74.80	433.15	12.70	-62.10
CN(C(=O)CC1=CC=CC(C(=O)[O-])=C1)C(C)(C)C[NH+]1CCCCCC1	REAL300004326456	0	55	0.0	-86.66	386.24	11.62	-75.04
CN(C(=O)C1CCCC(C(=O)[O-])C1)C(C)(C)C[NH+]1CCCCCC1	REAL300004326457	0	58	0.0	-83.22	381.39	11.06	-72.16
CN(C(=O)C1=CC=C(C(=O)[O-])N=C1)C(C)(C)C[NH+]1CCCCCC1	REAL300004326458	0	51	0.0	-70.38	355.94	9.11	-61.27
CN(C(=O)C1=CC=C(C(=O)[O-])C=N1)C(C)(C)C[NH+]1CCCCCC1	REAL300004326459	0	51	0.0	-62.82	355.89	9.80	-53.02
CN(C(=O)CC(C)(C)CC(=O)[O-])C(C)(C)C[NH+]1CCCCCC1	REAL300004326460	0	57	0.0	-68.57	367.62	10.58	-57.99
CN(C(=O)C1=CC=C(C(=O)[O-])C=C1F)C(C)(C)C[NH+]1CCCCCC1	REAL300004326461	0	52	0.0	-72.95	367.23	10.96	-61.99
CN(C(=O)C1=CN=C(C(=O)[O-])C=N1)C(C)(C)C[NH+]1CCCCCC1	REAL300004326462	0	50	0.0	-66.27	351.50	7.93	-58.34
CN(C(=O)[C@H]1CC[C@H](C(=O)[O-])CC1)C(C)(C)C[NH+]1CCCCCC1	REAL300004326463	0	58	0.0	-73.99	374.77	11.07	-62.92
CN(C(=O)C1CCC(C(=O)[O-])CC1)C(C)(C)C[NH+]1CCCCCC1	REAL300004326464	0	58	0.0	-75.64	379.09	10.22	-65.42
CN(C(=O)CC1=CC=C(C(=O)[O-])C=C1)C(C)(C)C[NH+]1CCCCCC1	REAL300004326465	0	55	0.0	-83.05	383.13	11.82	-71.23
CN(C(=O)CN1C=C(C(=O)[O-])N=N1)C(C)(C)C[NH+]1CCCCCC1	REAL300004326466	0	51	0.0	-88.53	363.38	7.56	-80.97
CC1=NC(C(=O)N(C)C(C)(C)C[NH+]2CCCCCC2)=CC=C1C(=O)[O-]	REAL300004326467	0	54	0.0	-63.64	371.98	10.28	-53.36
CN(C(=O)C1=CC=C(C(=O)[O-])C=C1)C(C)(C)C[NH+]1CCCCCC1	REAL300004326468	0	52	0.0	-69.86	358.77	10.93	-58.93
CN(C(=O)[C@H]1CC[C@@H](C(=O)[O-])C1)C(C)(C)C[NH+]1CCCCCC1	REAL300004326469	0	55	0.0	-79.76	361.70	10.28	-69.48
CN(C(=O)C1=CC=CC(CC(=O)[O-])=C1)C(C)(C)C[NH+]1CCCCCC1	REAL300004326470	0	55	0.0	-82.92	375.55	10.98	-71.94
CN(C(=O)C1=C(CC(=O)[O-])OC=C1)C(C)(C)C[NH+]1CCCCCC1	REAL300004326471	0	52	0.0	-74.03	360.26	9.90	-64.13
CC1=COC(CC(=O)[O-])=C1C(=O)N(C)C(C)(C)C[NH+]1CCCCCC1	REAL300004326472	0	55	0.0	-75.75	387.51	9.81	-65.94
CN(C(=O)C1=CC(C(=O)[O-])=CC=N1)C(C)(C)C[NH+]1CCCCCC1	REAL300004326473	0	51	0.0	-68.60	356.47	10.19	-58.41
CN(C(=O)CC1CCC(C(=O)[O-])CC1)C(C)(C)C[NH+]1CCCCCC1	REAL300004326474	0	61	0.0	-80.05	402.45	11.21	-68.84
CN(C(=O)CC(C)(C)CC(=O)[O-])C(C)(C)C[NH+]1CCCCCC1	REAL300004326475	0	57	0.0	-68.57	367.62	10.58	-57.99
CC(CC(=O)[O-])CC(=O)N(C)C(C)(C)C[NH+]1CCCCCC1	REAL300004326476	0	54	0.0	-70.81	357.87	10.20	-60.61
CN(C(=O)C1=CC=NC2=C(C(=O)[O-])C=NN21)C(C)(C)C[NH+]1CCCCCC1	REAL300004326477	0	54	0.0	-72.90	377.50	10.13	-62.77
CN(C(=O)C1=C(CC(=O)[O-])C2=CC=CC=C2N1)C(C)(C)C[NH+]1CCCCCC1	REAL300004326478	0	59	0.0	-81.91	404.99	12.44	-69.47
CN(C(=O)C1=NOC(C(=O)[O-])=C1)C(C)(C)C[NH+]1CCCCCC1	REAL300004326479	0	48	0.0	-58.61	340.29	9.12	-49.49
CC1=C(C(=O)N(C)C(C)(C)C[NH+]2CCCCCC2)C=C(C(=O)[O-])O1	REAL300004326480	0	52	0.0	-61.12	364.36	10.03	-51.09
CC1=C(C(=O)[O-])OC(C(=O)N(C)C(C)(C)C[NH+]2CCCCCC2)=C1	REAL300004326481	0	52	0.0	-58.47	363.32	9.98	-48.49
CN(C(=O)CN1C=C(C(=O)[O-])C=N1)C(C)(C)C[NH+]1CCCCCC1	REAL300004326482	0	52	0.0	-83.81	364.45	8.38	-75.43
CN(C(=O)C1=CC=C(C=CC(=O)[O-])O1)C(C)(C)C[NH+]1CCCCCC1	REAL300004326483	0	53	0.0	-62.64	378.52	10.62	-52.02
CN(C(=O)C1=CC=C(OCC(=O)[O-])C=C1)C(C)(C)C[NH+]1CCCCCC1	REAL300004326484	0	56	0.0	-75.92	377.84	10.93	-64.99
CN(C(=O)CCSCC(=O)[O-])C(C)(C)C[NH+]1CCCCCC1	REAL300004326485	0	52	0.0	-67.01	368.29	10.32	-56.69
CN(C(=O)C1=CC=C(C(=O)[O-])C=N1)C(C)(C)C[NH+]1CCCCCC1	REAL300004326486	0	51	0.0	-62.82	355.89	9.80	-53.02
CN(C(=O)COCC(=O)[O-])C(C)(C)C[NH+]1CCCCCC1	REAL300004326487	0	49	0.0	-72.52	337.39	8.81	-63.71
CN(C(=O)C1=CC(C(=O)[O-])=NN1C)C(C)(C)C[NH+]1CCCCCC1	REAL300004326488	0	52	0.0	-70.04	355.00	8.34	-61.70
C[C@@H]1C[C@H](C(=O)N(C)C(C)(C)C[NH+]2CCCCCC2)O[C@H]1C(=O)[O-]	REAL300004326489	0	56	0.0	-83.37	379.99	10.21	-73.16
CN(C(=O)C1=CC=C(CC(=O)[O-])C=C1)C(C)(C)C[NH+]1CCCCCC1	REAL300004326490	0	55	0.0	-71.49	369.20	11.42	-60.07
CN(C(=O)C1=CC=C(C=CC(=O)[O-])C=C1)C(C)(C)C[NH+]1CCCCCC1	REAL300004326491	0	56	0.0	-77.48	378.89	11.92	-65.56
CN(C(=O)C=CC1=CC(C(=O)[O-])=CO1)C(C)(C)C[NH+]1CCCCCC1	REAL300004326492	0	53	0.0	-76.17	375.76	9.69	-66.48
CN(C(=O)COCC1=C(C(=O)[O-])N=CO1)C(C)(C)C[NH+]1CCCCCC1	REAL300004326493	0	55	0.0	-85.13	391.21	6.63	-78.50
CN(C(=O)C=CC1=CC=C(C(=O)[O-])O1)C(C)(C)C[NH+]1CCCCCC1	REAL300004326494	0	53	0.0	-68.29	381.31	10.72	-57.57
CN(C(=O)[C@H]1CC[C@@H](C(=O)[O-])C1)C(C)(C)C[NH+]1CCCCCC1	REAL300004326495	0	55	0.0	-79.76	361.70	10.28	-69.48
CC1=CC=C(C(=O)N(C)C(C)(C)C[NH+]2CCCCCC2)C=C1C(=O)[O-]	REAL300004326496	0	55	0.0	-91.66	365.74	11.17	-80.49
CN(C(=O)C1=CN=CC(C(=O)[O-])=C1)C(C)(C)C[NH+]1CCCCCC1	REAL300004326497	0	51	0.0	-78.77	343.01	8.86	-69.91
CC1=NC=C(C(=O)[O-])C=C1C(=O)N(C)C(C)(C)C[NH+]1CCCCCC1	REAL300004326498	0	54	0.0	-59.38	374.16	9.42	-49.96
CN(C(=O)CN1C=CC(C(=O)[O-])=N1)C(C)(C)C[NH+]1CCCCCC1	REAL300004326499	0	52	0.0	-93.83	367.64	9.07	-84.76
CN(C(=O)CCCN1C=CC(C(=O)[O-])=N1)C(C)(C)C[NH+]1CCCCCC1	REAL300004326500	0	58	0.0	-93.11	407.56	9.83	-83.28
CN(C(=O)[C@H]1CC[C@H]1C(=O)[O-])C(C)(C)C[NH+]1CCCCCC1	REAL300004326501	0	52	0.0	-47.25	345.67	10.33	-36.92
CN(C(=O)[C@H]1CC[C@@H](CCC(=O)[O-])O1)C(C)(C)C[NH+]1CCCCCC1	REAL300004326502	0	59	0.0	-82.63	402.95	10.73	-71.90
CN(C(=O)CC[C@@H]1C[C@H](C(=O)[O-])CO1)C(C)(C)C[NH+]1CCCCCC1	REAL300004326503	0	59	0.0	-74.56	405.06	9.28	-65.28
CN(C(=O)[C@H]1CC[C@H]1C(=O)[O-])C(C)(C)C[NH+]1CCCCCC1	REAL300004326504	0	52	0.0	-47.25	345.67	10.33	-36.92
CC1=C(C(=O)N(C)C(C)(C)C[NH+]2CCCCCC2)OC(C(=O)[O-])=C1	REAL300004326505	0	52	0.0	-55.97	363.68	10.41	-45.56
CN(C(=O)[C@@H]1C2C=CC(CC2)[C@@H]1C(=O)[O-])C(C)(C)C[NH+]1CCCCCC1	REAL300004326506	0	60	0.0	-47.66	366.43	12.02	-35.64
CC(C)C(C(=O)[O-])C(=O)N(C)C(C)(C)C[NH+]1CCCCCC1	REAL300004326507	0	54	0.0	-65.23	354.72	9.72	-55.51
CN(C(=O)[C@H]1CCCC[C@H]1C(=O)[O-])C(C)(C)C[NH+]1CCCCCC1	REAL300004326508	0	58	0.0	-78.83	370.17	11.18	-67.65
CN(C(=O)CN1CCCC(C(=O)[O-])C1)C(C)(C)C[NH+]1CCCCCC1	REAL300004326509	1	60	0.0	-73.47	396.89	8.28	-65.19
CN(C(=O)C1=C(CC(=O)[O-])C2=CC=CC=C2N1)C(C)(C)C[NH+]1CCCCCC1	REAL300004326510	0	59	0.0	-81.91	404.99	12.44	-69.47
CN(C(=O)CN1C=C(C(=O)[O-])C2=CC=CC=C21)C(C)(C)C[NH+]1CCCCCC1	REAL300004326511	0	59	0.0	-93.71	415.72	12.37	-81.34
CN(C(=O)C1CC2(CC2C(=O)[O-])C1)C(C)(C)C[NH+]1CCCCCC1	REAL300004326512	0	56	0.0	-77.66	380.27	10.62	-67.04
CN(C(=O)[C@H]1C[C@@H](C(=O)[O-])C1)C(C)(C)C[NH+]1CCCCCC1	REAL300004326513	0	52	0.0	-74.72	353.00	9.84	-64.88
CC(C)[C@@]1(C(=O)[O-])C[C@@H]1C(=O)N(C)C(C)(C)C[NH+]1CCCCCC1	REAL300004326514	0	58	0.0	-81.66	385.73	11.21	-70.45
CC1=CC=C(C(=O)[O-])C=C1C(=O)N(C)C(C)(C)C[NH+]1CCCCCC1	REAL300004326515	0	55	0.0	-55.69	378.88	11.55	-44.14
CN(C(=O)C1CC(C)(C(=O)[O-])C1)C(C)(C)C[NH+]1CCCCCC1	REAL300004326516	0	55	0.0	-60.19	363.46	10.26	-49.93
CN(C(=O)C1=CC(C(=O)[O-])=NN1)C(C)(C)C[NH+]1CCCCCC1	REAL300004326517	0	49	0.0	-76.67	345.77	7.69	-68.98
CC1=C(C(=O)[O-])C=NC=C1C(=O)N(C)C(C)(C)C[NH+]1CCCCCC1	REAL300004326518	0	54	0.0	-73.25	367.12	9.46	-63.79
CCCC(C(=O)[O-])C(=O)N(C)C(C)(C)C[NH+]1CCCCCC1	REAL300004326519	0	54	0.0	-38.40	360.99	10.19	-28.21
CC1=CC(C(=O)[O-])=CC=C1C(=O)N(C)C(C)(C)C[NH+]1CCCCCC1	REAL300004326520	0	55	0.0	-73.43	376.33	11.42	-62.01
CN(C(=O)C1=CC=C(C(=O)[O-])C=C1Cl)C(C)(C)C[NH+]1CCCCCC1	REAL300004326521	0	52	0.0	-71.37	375.87	11.40	-59.97
CN(C(=O)C1CC2(CC(C(=O)[O-])C2)C1)C(C)(C)C[NH+]1CCCCCC1	REAL300004326522	0	59	0.0	-77.32	397.25	11.06	-66.26
COC1=CC(C(=O)[O-])=NC(C(=O)N(C)C(C)(C)C[NH+]2CCCCCC2)=C1	REAL300004326523	0	55	0.0	-50.24	386.72	9.48	-40.76
CN(C(=O)C1=CC=C(C(=O)[O-])N1C)C(C)(C)C[NH+]1CCCCCC1	REAL300004326524	0	53	0.0	-76.18	355.26	9.97	-66.21
CN(C(=O)C1=CC=C(CCC(=O)[O-])C=C1)C(C)(C)C[NH+]1CCCCCC1	REAL300004326525	0	58	0.0	-75.10	390.60	12.22	-62.88
CN(C(=O)CC1(CC(=O)[O-])CC1)C(C)(C)C[NH+]1CCCCCC1	REAL300004326526	0	55	0.0	-66.22	368.64	10.04	-56.18
CN(C(=O)C1CC2(C1)C(C(=O)[O-])C2(F)F)C(C)(C)C[NH+]1CCCCCC1	REAL300004326527	0	56	0.0	-70.58	390.83	11.41	-59.17
CN(C(=O)C1=CSC(C(=O)[O-])=N1)C(C)(C)C[NH+]1CCCCCC1	REAL300004326528	0	48	0.0	-52.44	348.41	8.66	-43.78
COC(C(=O)[O-])C(=O)N(C)C(C)(C)C[NH+]1CCCCCC1	REAL300004326529	0	49	0.0	-39.55	327.08	8.03	-31.52
CN(C(=O)[C@@]1(C)C[C@H]1C(=O)[O-])C(C)(C)C[NH+]1CCCCCC1	REAL300004326530	0	52	0.0	-63.70	344.60	10.31	-53.39
CC1=C(C(=O)N(C)C(C)(C)C[NH+]2CCCCCC2)C=C(C(=O)[O-])S1	REAL300004326531	0	52	0.0	-56.43	371.11	10.64	-45.79
CN(C(=O)C1=CC2=C(SC(C(=O)[O-])=C2)S1)C(C)(C)C[NH+]1CCCCCC1	REAL300004326532	0	52	0.0	-77.61	386.18	11.37	-66.24
COC1=CC(C(=O)[O-])=C(Cl)C(C(=O)N(C)C(C)(C)C[NH+]2CCCCCC2)=C1	REAL300004326533	0	56	0.0	-80.85	394.48	10.22	-70.63
CN(C(=O)C1=CC2=C(C(=O)[O-])C=CC=C2S1)C(C)(C)C[NH+]1CCCCCC1	REAL300004326534	0	55	0.0	-89.45	391.60	11.78	-77.67
CN(C(=O)CCC1=CC=CN=C1C(=O)[O-])C(C)(C)C[NH+]1CCCCCC1	REAL300004326535	0	57	0.0	-74.22	391.02	9.77	-64.45
CN(C(=O)/C=C/C1=CC=C(C(=O)[O-])C=C1)C(C)(C)C[NH+]1CCCCCC1	REAL300004326536	0	56	0.0	-79.39	391.32	11.48	-67.91
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CC(C)[C@]1(C(=O)NCC2=CC=CC=C2C[N@H+]2CCC(O)C2)C[C@H]1C(=O)[O-]	REAL300004326671	1	54	0.0	-37.43	406.57	7.03	-30.40
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O=C([O-])C1=CC=C(CC(=O)NCC2=CC=CC=C2C[N@@H+]2CCC(O)C2)C=C1F	REAL300004326674	1	51	0.0	-87.25	409.77	8.46	-78.79
CC1(C)[C@H](C(=O)[O-])[C@@H]1C(=O)NCC1=CC=CC=C1C[N@@H+]1CCC(O)C1	REAL300004326675	0	51	0.0	-72.10	388.11	7.36	-64.74
CC1(C)[C@H](C(=O)[O-])[C@@H]1C(=O)NCC1=CC=CC=C1C[N@H+]1CCC(O)C1	REAL300004326675	1	51	0.0	-69.84	391.06	6.69	-63.15
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CC(C)(C)C1=NC(CCNC(=O)C[N@@H+]2CCCC(C(=O)[O-])C2)=CS1	REAL300004326753	0	51	0.0	-51.25	398.75	7.69	-43.56
CC(C)(C)C1=NC(CCNC(=O)C[N@H+]2CCCC(C(=O)[O-])C2)=CS1	REAL300004326753	1	51	0.0	-50.60	404.94	7.71	-42.89
CC(C)(C)CC(CO)NC(=O)C[N@@H+]1CCCC(C(=O)[O-])C1	REAL300004326834	0	49	0.0	-46.47	358.55	5.36	-41.11
CC(C)(C)CC(CO)NC(=O)C[N@H+]1CCCC(C(=O)[O-])C1	REAL300004326834	1	49	0.0	-44.20	351.00	4.93	-39.27
CC(C)(C)CC1CCN(C(=O)C[N@@H+]2CCCC(C(=O)[O-])C2)C1(C)C	REAL300004326922	0	58	0.0	-45.32	400.82	10.75	-34.57
CC(C)(C)CC1CCN(C(=O)C[N@H+]2CCCC(C(=O)[O-])C2)C1(C)C	REAL300004326922	1	58	0.0	-46.41	395.14	10.78	-35.63
C[N@@H+]1CCC(O)(CNC(=O)C2=CC=CC(OCC(=O)[O-])=C2)C1	REAL300004326960	0	42	0.0	-82.54	338.73	3.80	-78.74
C[N@H+]1CCC(O)(CNC(=O)C2=CC=CC(OCC(=O)[O-])=C2)C1	REAL300004326960	1	42	0.0	-82.39	338.94	3.78	-78.61
C[N@@H+]1CCC(O)(CNC(=O)C2=CC=CC=C2SCC2=C(C(=O)[O-])C=CO2)C1	REAL300004326961	0	49	0.0	-87.30	403.47	6.49	-80.81
C[N@H+]1CCC(O)(CNC(=O)C2=CC=CC=C2SCC2=C(C(=O)[O-])C=CO2)C1	REAL300004326961	1	49	0.0	-84.91	403.42	6.57	-78.34
CC(SC1=CC=CC=C1C(=O)NCC1(O)CC[N@H+](C)C1)C(=O)[O-]	REAL300004326962	0	45	0.0	-83.36	360.42	5.30	-78.06
CC(SC1=CC=CC=C1C(=O)NCC1(O)CC[N@@H+](C)C1)C(=O)[O-]	REAL300004326962	1	45	0.0	-82.83	359.93	5.23	-77.60
CCOC1=CC(C(=O)NCC2(O)CC[N@H+](C)C2)=CC=C1OCC(=O)[O-]	REAL300004326963	0	49	0.0	-81.06	390.06	4.40	-76.66
CCOC1=CC(C(=O)NCC2(O)CC[N@@H+](C)C2)=CC=C1OCC(=O)[O-]	REAL300004326963	1	49	0.0	-81.25	389.19	4.57	-76.68
C[N@@H+]1CCC(O)(CNC(=O)CCC2=CC=C(C(=O)[O-])C=C2)C1	REAL300004326964	0	44	0.0	-80.17	353.25	4.97	-75.20
C[N@H+]1CCC(O)(CNC(=O)CCC2=CC=C(C(=O)[O-])C=C2)C1	REAL300004326964	1	44	0.0	-80.27	353.19	5.03	-75.24
C[N@@H+]1CCC(O)(CNC(=O)C=CC2=CC=C(C(=O)[O-])C=C2)C1	REAL300004326965	0	42	0.0	-79.24	342.31	4.73	-74.51
C[N@H+]1CCC(O)(CNC(=O)C=CC2=CC=C(C(=O)[O-])C=C2)C1	REAL300004326965	1	42	0.0	-80.11	341.53	4.75	-75.36
C[N@@H+]1CCC(O)(CNC(=O)CNS(=O)(=O)C2=CC=C(C(=O)[O-])C=C2)C1	REAL300004326966	0	46	0.0	-78.84	385.86	0.00	-78.84
C[N@H+]1CCC(O)(CNC(=O)CNS(=O)(=O)C2=CC=C(C(=O)[O-])C=C2)C1	REAL300004326966	1	46	0.0	-77.16	386.58	-0.10	-77.26
C[N@@H+]1CCC(O)(CNC(=O)C2=CC(C(=O)[O-])=CC([N+](=O)[O-])=C2)C1	REAL300004326967	0	40	0.0	-62.78	335.38	4.10	-58.68
C[N@H+]1CCC(O)(CNC(=O)C2=CC(C(=O)[O-])=CC([N+](=O)[O-])=C2)C1	REAL300004326967	1	40	0.0	-76.21	336.07	4.15	-72.06
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C[N@H+]1CCC(O)(CNC(=O)C2=CC(C(=O)[O-])=CC([N+](=O)[O-])=C2)C1	REAL300004326968	1	40	0.0	-76.21	336.07	4.15	-72.06
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C[N@@H+]1CCC(O)(CNC(=O)C2=CC(C(=O)[O-])=NN2C2=CC=CC=C2)C1	REAL300004326970	0	45	0.0	-76.54	364.64	4.59	-71.95
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C[N@@H+]1CCC(O)(CNC(=O)CCC2=CC=CC=C2C(=O)[O-])C1	REAL300004326971	0	44	0.0	-73.64	344.65	4.71	-68.93
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C[N@@H+]1CCC(O)(CNC(=O)C2=CC(Br)=CC(C(=O)[O-])=C2)C1	REAL300004326973	0	38	0.0	-79.04	328.50	4.04	-75.00
C[N@H+]1CCC(O)(CNC(=O)C2=CC(Br)=CC(C(=O)[O-])=C2)C1	REAL300004326973	1	38	0.0	-77.94	329.20	4.10	-73.84
C[N@@H+]1CCC(O)(CNC(=O)C2=CC=CC=C2C2=CC=CC=C2C(=O)[O-])C1	REAL300004326974	0	48	0.0	-71.44	373.08	7.01	-64.43
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C[N@@H+]1CCC(O)(CNC(=O)C2=CC=NC3=C(C(=O)[O-])C=NN32)C1	REAL300004326976	0	40	0.0	-77.26	329.05	2.78	-74.48
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C[N@@H+]1CCC(O)(CNC(=O)C2=C(CC(=O)[O-])C3=CC=CC=C3N2)C1	REAL300004326977	0	45	0.0	-83.71	359.26	4.32	-79.39
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C[N@@H+]1CCC(O)(CNC(=O)CC2CCCC3=CC=C(C(=O)[O-])C=C32)C1	REAL300004326978	0	51	0.0	-75.43	386.13	6.40	-69.03
C[N@H+]1CCC(O)(CNC(=O)CC2CCCC3=CC=C(C(=O)[O-])C=C32)C1	REAL300004326978	1	51	0.0	-73.12	386.04	6.44	-66.68
C[N@@H+]1CCC(O)(CNC(=O)C2=CC=C(OCC(=O)[O-])C=C2)C1	REAL300004326979	0	42	0.0	-75.84	338.17	3.89	-71.95
C[N@H+]1CCC(O)(CNC(=O)C2=CC=C(OCC(=O)[O-])C=C2)C1	REAL300004326979	1	42	0.0	-75.37	338.92	3.79	-71.58
C[N@@H+]1CCC(O)(CNC(=O)C2CC(C(=O)[O-])=NN2C2=CC=CC=C2)C1	REAL300004326980	0	47	0.0	-81.80	375.49	4.19	-77.61
C[N@H+]1CCC(O)(CNC(=O)C2CC(C(=O)[O-])=NN2C2=CC=CC=C2)C1	REAL300004326980	1	47	0.0	-85.89	375.23	4.10	-81.79
C[N@@H+]1CCC(O)(CNC(=O)C2=CC=C(C=CC(=O)[O-])C=C2)C1	REAL300004326981	0	42	0.0	-77.47	339.24	4.89	-72.58
C[N@H+]1CCC(O)(CNC(=O)C2=CC=C(C=CC(=O)[O-])C=C2)C1	REAL300004326981	1	42	0.0	-76.95	339.99	4.78	-72.17
C[N@@H+]1CCC(O)(CNC(=O)C2=CC=CC=C2CCC(=O)[O-])C1	REAL300004326982	0	44	0.0	-80.13	341.87	4.97	-75.16
C[N@H+]1CCC(O)(CNC(=O)C2=CC=CC=C2CCC(=O)[O-])C1	REAL300004326982	1	44	0.0	-79.29	341.82	5.04	-74.25
C[N@@H+]1CCC(O)(CNC(=O)CCCN2C=CC(C(=O)[O-])=N2)C1	REAL300004326983	0	44	0.0	-94.86	356.79	3.15	-91.71
C[N@H+]1CCC(O)(CNC(=O)CCCN2C=CC(C(=O)[O-])=N2)C1	REAL300004326983	1	44	0.0	-95.16	356.83	3.08	-92.08
C[N@@H+]1CCC(O)(CNC(=O)[C@H]2CC[C@@H](CCC(=O)[O-])O2)C1	REAL300004326984	0	45	0.0	-83.27	351.54	3.39	-79.88
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C[N@@H+]1CCC(O)(CNC(=O)CC[C@@H]2C[C@H](C(=O)[O-])CO2)C1	REAL300004326985	0	45	0.0	-74.75	349.34	2.44	-72.31
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C[N@@H+]1CCC(O)(CNC(=O)[C@@H]2C3C=CC(CC3)[C@@H]2C(=O)[O-])C1	REAL300004326986	0	46	0.0	-46.07	329.63	4.88	-41.19
C[N@H+]1CCC(O)(CNC(=O)[C@@H]2C3C=CC(CC3)[C@@H]2C(=O)[O-])C1	REAL300004326986	1	46	0.0	-67.57	338.60	4.60	-62.97
C[N@@H+]1CCC(O)(CNC(=O)C2(C(=O)[O-])CC2C2=CC=CC=C2)C1	REAL300004326987	0	45	0.0	-56.15	349.93	5.40	-50.75
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CC1=CC(C(=O)NCC[N@@H+]2CCCOCC2)=CC(C)=C1OCC(=O)[O-]	REAL300004327019	0	51	0.0	-79.89	394.59	7.53	-72.36
CC1=CC(C(=O)NCC[N@H+]2CCCOCC2)=CC(C)=C1OCC(=O)[O-]	REAL300004327019	1	51	0.0	-82.26	389.55	7.23	-75.03
O=C([O-])C1=CC(CC(=O)NCC[N@@H+]2CCCOCC2)=CC=C1	REAL300004327020	0	44	0.0	-85.01	344.19	6.35	-78.66
O=C([O-])C1=CC(CC(=O)NCC[N@H+]2CCCOCC2)=CC=C1	REAL300004327020	1	44	0.0	-86.28	341.46	6.16	-80.12
O=C([O-])C1=CC=C(C(=O)NCC[N@@H+]2CCCOCC2)C(F)=C1	REAL300004327021	1	41	0.0	-78.09	324.03	5.76	-72.33
O=C([O-])C1=CC=C(C(=O)NCC[N@H+]2CCCOCC2)C(F)=C1	REAL300004327021	1	41	0.0	-80.32	321.31	5.57	-74.75
O=C([O-])C1=CC=C(CC(=O)NCC[N@@H+]2CCCOCC2)C=C1	REAL300004327022	0	44	0.0	-87.76	344.18	6.36	-81.40
O=C([O-])C1=CC=C(CC(=O)NCC[N@H+]2CCCOCC2)C=C1	REAL300004327022	1	44	0.0	-89.58	341.45	6.17	-83.41
CC1=NC(C(=O)NCC[N@@H+]2CCCOCC2)=CC=C1C(=O)[O-]	REAL300004327023	1	43	0.0	-66.47	333.18	4.47	-62.00
CC1=NC(C(=O)NCC[N@H+]2CCCOCC2)=CC=C1C(=O)[O-]	REAL300004327023	1	43	0.0	-68.85	330.44	4.30	-64.55
O=C([O-])C1=CC(Br)=CC(C(=O)NCC[N@@H+]2CCCOCC2)=C1	REAL300004327024	0	41	0.0	-79.62	340.78	6.28	-73.34
O=C([O-])C1=CC(Br)=CC(C(=O)NCC[N@H+]2CCCOCC2)=C1	REAL300004327024	1	41	0.0	-81.67	338.08	6.09	-75.58
O=C([O-])CC1=CC=CC(C(=O)NCC[N@@H+]2CCCOCC2)=C1	REAL300004327025	0	44	0.0	-79.92	341.70	6.44	-73.48
O=C([O-])CC1=CC=CC(C(=O)NCC[N@H+]2CCCOCC2)=C1	REAL300004327025	1	44	0.0	-81.63	338.98	6.25	-75.38
O=C([O-])C1=CC=CC=C1C1=CC=CC=C1C(=O)NCC[N@@H+]1CCCOCC1	REAL300004327026	0	51	0.0	-71.04	385.50	9.09	-61.95
O=C([O-])C1=CC=CC=C1C1=CC=CC=C1C(=O)NCC[N@H+]1CCCOCC1	REAL300004327026	1	51	0.0	-71.03	382.85	8.86	-62.17
CC1=COC(CC(=O)[O-])=C1C(=O)NCC[N@@H+]1CCCOCC1	REAL300004327027	1	44	0.0	-56.68	348.82	5.22	-51.46
CC1=COC(CC(=O)[O-])=C1C(=O)NCC[N@H+]1CCCOCC1	REAL300004327027	1	44	0.0	-57.25	346.10	5.03	-52.22
O=C(CC1CCC(C(=O)[O-])CC1)NCC[N@@H+]1CCCOCC1	REAL300004327028	0	50	0.0	-73.43	357.15	6.42	-67.01
O=C(CC1CCC(C(=O)[O-])CC1)NCC[N@H+]1CCCOCC1	REAL300004327028	1	50	0.0	-83.60	361.58	6.42	-77.18
O=C([O-])C12CCC(C(=O)NCC[N@@H+]3CCCOCC3)(CC1)C2	REAL300004327029	0	48	0.0	-84.82	353.30	6.06	-78.76
O=C([O-])C12CCC(C(=O)NCC[N@H+]3CCCOCC3)(CC1)C2	REAL300004327029	1	48	0.0	-87.07	350.76	5.89	-81.18
O=C([O-])C12CCC(C(=O)NCC[N@@H+]3CCCOCC3)(CC1)CC2	REAL300004327030	0	51	0.0	-79.37	363.06	6.59	-72.78
O=C([O-])C12CCC(C(=O)NCC[N@H+]3CCCOCC3)(CC1)CC2	REAL300004327030	1	51	0.0	-81.71	360.35	6.38	-75.33
O=C([O-])C1=C2N=CC=C(C(=O)NCC[N@@H+]3CCCOCC3)N2N=C1	REAL300004327031	1	43	0.0	-77.58	340.95	5.02	-72.56
O=C([O-])C1=C2N=CC=C(C(=O)NCC[N@H+]3CCCOCC3)N2N=C1	REAL300004327031	1	43	0.0	-79.01	338.65	4.80	-74.21
O=C([O-])CC1=C(C(=O)NCC[N@@H+]2CCCOCC2)NC2=CC=CC=C21	REAL300004327032	0	48	0.0	-82.68	371.66	6.39	-76.29
O=C([O-])CC1=C(C(=O)NCC[N@H+]2CCCOCC2)NC2=CC=CC=C21	REAL300004327032	1	48	0.0	-83.68	368.93	6.20	-77.48
O=C([O-])C1=CC=C2CCCC(CC(=O)NCC[N@@H+]3CCCOCC3)C2=C1	REAL300004327033	0	54	0.0	-74.63	398.42	8.58	-66.05
O=C([O-])C1=CC=C2CCCC(CC(=O)NCC[N@H+]3CCCOCC3)C2=C1	REAL300004327033	1	54	0.0	-76.36	395.68	8.39	-67.97
O=C([O-])C=CC1=CC=C(C(=O)NCC[N@@H+]2CCCOCC2)O1	REAL300004327034	1	42	0.0	-67.71	339.07	5.27	-62.44
O=C([O-])C=CC1=CC=C(C(=O)NCC[N@H+]2CCCOCC2)O1	REAL300004327034	1	42	0.0	-70.25	336.34	5.07	-65.18
O=C([O-])C1(C(=O)NCC[N@@H+]2CCCOCC2)CC2(CCC2)C1	REAL300004327035	0	48	0.0	-51.92	350.42	6.38	-45.54
O=C([O-])C1(C(=O)NCC[N@H+]2CCCOCC2)CC2(CCC2)C1	REAL300004327035	1	48	0.0	-54.88	347.91	6.19	-48.69
O=C([O-])COC1=CC=C(C(=O)NCC[N@@H+]2CCCOCC2)C=C1	REAL300004327036	0	45	0.0	-77.23	350.52	5.97	-71.26
O=C([O-])COC1=CC=C(C(=O)NCC[N@H+]2CCCOCC2)C=C1	REAL300004327036	1	45	0.0	-79.47	347.79	5.77	-73.70
O=C([O-])C1=NN(C2=CC=CC=C2)C(C(=O)NCC[N@@H+]2CCCOCC2)C1	REAL300004327037	0	50	0.0	-84.27	387.84	6.26	-78.01
O=C([O-])C1=NN(C2=CC=CC=C2)C(C(=O)NCC[N@H+]2CCCOCC2)C1	REAL300004327037	1	50	0.0	-86.71	385.14	6.06	-80.65
C[C@@H]1C[C@H](C(=O)NCC[N@@H+]2CCCOCC2)O[C@H]1C(=O)[O-]	REAL300004327038	0	45	0.0	-82.39	341.82	5.20	-77.19
C[C@@H]1C[C@H](C(=O)NCC[N@H+]2CCCOCC2)O[C@H]1C(=O)[O-]	REAL300004327038	1	45	0.0	-81.62	341.35	5.20	-76.42
O=C([O-])CC1=CC=C(C(=O)NCC[N@@H+]2CCCOCC2)C=C1	REAL300004327039	0	44	0.0	-74.03	341.69	6.46	-67.57
O=C([O-])CC1=CC=C(C(=O)NCC[N@H+]2CCCOCC2)C=C1	REAL300004327039	1	44	0.0	-76.00	338.98	6.26	-69.74
O=C([O-])C=CC1=CC=C(C(=O)NCC[N@@H+]2CCCOCC2)C=C1	REAL300004327040	0	45	0.0	-79.04	351.59	6.98	-72.06
O=C([O-])C=CC1=CC=C(C(=O)NCC[N@H+]2CCCOCC2)C=C1	REAL300004327040	1	45	0.0	-81.46	348.87	6.78	-74.68
O=C(C=CC1=CC(C(=O)[O-])=CO1)NCC[N@@H+]1CCCOCC1	REAL300004327041	0	42	0.0	-77.23	338.57	5.13	-72.10
O=C(C=CC1=CC(C(=O)[O-])=CO1)NCC[N@H+]1CCCOCC1	REAL300004327041	1	42	0.0	-79.27	335.87	4.93	-74.34
O=C([O-])CCC1=CC=CC=C1C(=O)NCC[N@@H+]1CCCOCC1	REAL300004327042	0	47	0.0	-80.37	354.22	7.17	-73.20
O=C([O-])CCC1=CC=CC=C1C(=O)NCC[N@H+]1CCCOCC1	REAL300004327042	1	47	0.0	-81.01	351.20	6.97	-74.04
O=C([O-])C1=C(COCC(=O)NCC[N@@H+]2CCCOCC2)OC=N1	REAL300004327043	0	44	0.0	-84.97	352.28	1.42	-83.55
O=C([O-])C1=C(COCC(=O)NCC[N@H+]2CCCOCC2)OC=N1	REAL300004327043	1	44	0.0	-86.17	349.55	1.24	-84.93
O=C(C=CC1=CC=C(C(=O)[O-])O1)NCC[N@@H+]1CCCOCC1	REAL300004327044	0	42	0.0	-72.42	340.10	5.50	-66.92
O=C(C=CC1=CC=C(C(=O)[O-])O1)NCC[N@H+]1CCCOCC1	REAL300004327044	1	42	0.0	-74.77	337.40	5.30	-69.47
CC1=CC=C(C(=O)NCC[N@@H+]2CCCOCC2)C=C1C(=O)[O-]	REAL300004327045	0	44	0.0	-87.90	339.57	6.31	-81.59
CC1=CC=C(C(=O)NCC[N@H+]2CCCOCC2)C=C1C(=O)[O-]	REAL300004327045	1	44	0.0	-89.72	336.58	6.10	-83.62
CC1=NC=C(C(=O)[O-])C=C1C(=O)NCC[N@@H+]1CCCOCC1	REAL300004327046	1	43	0.0	-62.76	330.97	4.55	-58.21
CC1=NC=C(C(=O)[O-])C=C1C(=O)NCC[N@H+]1CCCOCC1	REAL300004327046	1	43	0.0	-65.20	328.20	4.37	-60.83
O=C([O-])C1=NN(CCCC(=O)NCC[N@@H+]2CCCOCC2)C=C1	REAL300004327047	0	47	0.0	-94.71	369.20	5.22	-89.49
O=C([O-])C1=NN(CCCC(=O)NCC[N@H+]2CCCOCC2)C=C1	REAL300004327047	1	47	0.0	-96.62	366.47	5.03	-91.59
O=C([O-])CC[C@@H]1CC[C@H](C(=O)NCC[N@@H+]2CCCOCC2)O1	REAL300004327048	0	48	0.0	-84.14	362.72	5.67	-78.47
O=C([O-])CC[C@@H]1CC[C@H](C(=O)NCC[N@H+]2CCCOCC2)O1	REAL300004327048	1	48	0.0	-83.17	361.74	5.64	-77.53
O=C(CC[C@@H]1C[C@H](C(=O)[O-])CO1)NCC[N@@H+]1CCCOCC1	REAL300004327049	0	48	0.0	-75.45	360.98	4.51	-70.94
O=C(CC[C@@H]1C[C@H](C(=O)[O-])CO1)NCC[N@H+]1CCCOCC1	REAL300004327049	1	48	0.0	-74.20	360.32	4.53	-69.67
O=C([O-])[C@H]1C2C=CC(CC2)[C@H]1C(=O)NCC[N@@H+]1CCCOCC1	REAL300004327050	0	49	0.0	-54.86	350.02	7.07	-47.79
O=C([O-])[C@H]1C2C=CC(CC2)[C@H]1C(=O)NCC[N@H+]1CCCOCC1	REAL300004327050	1	49	0.0	-55.45	349.42	6.77	-48.68
O=C(C[N@H+]1CCCC(C(=O)[O-])C1)NCCN1CCCOCC1	REAL300004327051	0	49	0.0	-47.12	350.18	3.40	-43.72
O=C(C[N@@H+]1CCCC(C(=O)[O-])C1)NCCN1CCCOCC1	REAL300004327051	1	49	0.0	-50.59	351.79	3.54	-47.05
O=C([O-])C1(C(=O)NCC[N@@H+]2CCCOCC2)CC1C1=CC=CC=C1	REAL300004327052	0	48	0.0	-55.27	368.36	7.58	-47.69
O=C([O-])C1(C(=O)NCC[N@H+]2CCCOCC2)CC1C1=CC=CC=C1	REAL300004327052	1	48	0.0	-56.77	365.64	7.39	-49.38
O=C([O-])CC1=C(C(=O)NCC[N@@H+]2CCCOCC2)NC2=CC=CC=C21	REAL300004327053	0	48	0.0	-82.68	371.66	6.39	-76.29
O=C([O-])CC1=C(C(=O)NCC[N@H+]2CCCOCC2)NC2=CC=CC=C21	REAL300004327053	1	48	0.0	-83.68	368.93	6.20	-77.48
O=C([O-])C1=CN(CC(=O)NCC[N@@H+]2CCCOCC2)C2=CC=CC=C12	REAL300004327054	0	48	0.0	-95.88	377.53	7.81	-88.07
O=C([O-])C1=CN(CC(=O)NCC[N@H+]2CCCOCC2)C2=CC=CC=C12	REAL300004327054	1	48	0.0	-97.96	374.81	7.62	-90.34
CC1=CC=C(C(=O)[O-])C=C1C(=O)NCC[N@@H+]1CCCOCC1	REAL300004327055	0	44	0.0	-63.52	335.53	6.36	-57.16
CC1=CC=C(C(=O)[O-])C=C1C(=O)NCC[N@H+]1CCCOCC1	REAL300004327055	1	44	0.0	-65.86	332.80	6.17	-59.69
CC1=C(C(=O)[O-])C=NC=C1C(=O)NCC[N@@H+]1CCCOCC1	REAL300004327056	1	43	0.0	-77.34	325.16	4.44	-72.90
CC1=C(C(=O)[O-])C=NC=C1C(=O)NCC[N@H+]1CCCOCC1	REAL300004327056	1	43	0.0	-79.53	322.45	4.26	-75.27
CC1=CC(C(=O)[O-])=CC=C1C(=O)NCC[N@@H+]1CCCOCC1	REAL300004327057	0	44	0.0	-77.76	335.54	6.36	-71.40
CC1=CC(C(=O)[O-])=CC=C1C(=O)NCC[N@H+]1CCCOCC1	REAL300004327057	1	44	0.0	-80.25	332.79	6.17	-74.08
O=C([O-])C1=CC=C(C(=O)NCC[N@@H+]2CCCOCC2)C(Cl)=C1	REAL300004327058	1	41	0.0	-76.59	331.99	6.19	-70.40
O=C([O-])C1=CC=C(C(=O)NCC[N@H+]2CCCOCC2)C(Cl)=C1	REAL300004327058	1	41	0.0	-78.83	329.27	5.99	-72.84
O=C([O-])C1CC2(C1)CC(C(=O)NCC[N@@H+]1CCCOCC1)C2	REAL300004327059	0	48	0.0	-78.91	360.09	6.59	-72.32
O=C([O-])C1CC2(C1)CC(C(=O)NCC[N@H+]1CCCOCC1)C2	REAL300004327059	1	48	0.0	-76.78	358.72	6.57	-70.21
COC1=CC(C(=O)[O-])=NC(C(=O)NCC[N@@H+]2CCCOCC2)=C1	REAL300004327060	1	44	0.0	-60.60	346.93	3.31	-57.29
COC1=CC(C(=O)[O-])=NC(C(=O)NCC[N@H+]2CCCOCC2)=C1	REAL300004327060	1	44	0.0	-61.80	344.64	3.09	-58.71
O=C([O-])CCC1=CC=C(C(=O)NCC[N@@H+]2CCCOCC2)C=C1	REAL300004327061	0	47	0.0	-76.51	363.09	7.26	-69.25
O=C([O-])CCC1=CC=C(C(=O)NCC[N@H+]2CCCOCC2)C=C1	REAL300004327061	1	47	0.0	-78.68	360.36	7.07	-71.61
O=C([O-])C1C(F)(F)C12CC(C(=O)NCC[N@@H+]1CCCOCC1)C2	REAL300004327062	0	45	0.0	-78.68	348.99	6.88	-71.80
O=C([O-])C1C(F)(F)C12CC(C(=O)NCC[N@H+]1CCCOCC1)C2	REAL300004327062	1	45	0.0	-68.58	352.55	6.02	-62.56
CC1=C(C(=O)NCC[N@@H+]2CCCOCC2)C=C(C(=O)[O-])S1	REAL300004327063	1	41	0.0	-64.84	329.94	5.53	-59.31
CC1=C(C(=O)NCC[N@H+]2CCCOCC2)C=C(C(=O)[O-])S1	REAL300004327063	1	41	0.0	-67.25	326.05	5.32	-61.93
O=C([O-])C1=CC2=C(S1)SC(C(=O)NCC[N@@H+]1CCCOCC1)=C2	REAL300004327064	1	41	0.0	-78.34	349.33	6.26	-72.08
O=C([O-])C1=CC2=C(S1)SC(C(=O)NCC[N@H+]1CCCOCC1)=C2	REAL300004327064	1	41	0.0	-80.66	346.60	6.06	-74.60
COC1=CC(C(=O)[O-])=C(Cl)C(C(=O)NCC[N@@H+]2CCCOCC2)=C1	REAL300004327065	1	45	0.0	-79.88	357.22	5.36	-74.52
COC1=CC(C(=O)[O-])=C(Cl)C(C(=O)NCC[N@H+]2CCCOCC2)=C1	REAL300004327065	1	45	0.0	-81.83	354.50	5.17	-76.66
CC1=C(C(=O)[O-])C=CC(F)=C1C(=O)NCC[N@@H+]1CCCOCC1	REAL300004327066	1	44	0.0	-66.88	343.44	5.97	-60.91
CC1=C(C(=O)[O-])C=CC(F)=C1C(=O)NCC[N@H+]1CCCOCC1	REAL300004327066	1	44	0.0	-68.66	340.68	5.80	-62.86
O=C([O-])C1=C2C=C(C(=O)NCC[N@@H+]3CCCOCC3)SC2=CC=C1	REAL300004327067	1	44	0.0	-84.22	354.68	6.96	-77.26
O=C([O-])C1=C2C=C(C(=O)NCC[N@H+]3CCCOCC3)SC2=CC=C1	REAL300004327067	1	44	0.0	-86.06	351.96	6.76	-79.30
O=C([O-])C1=NC=CC=C1CCC(=O)NCC[N@@H+]1CCCOCC1	REAL300004327068	0	46	0.0	-74.59	353.13	5.14	-69.45
O=C([O-])C1=NC=CC=C1CCC(=O)NCC[N@H+]1CCCOCC1	REAL300004327068	1	46	0.0	-77.03	350.37	4.96	-72.07
O=C(/C=C/C1=CC=C(C(=O)[O-])C=C1)NCC[N@@H+]1CCCOCC1	REAL300004327069	0	45	0.0	-81.08	354.03	6.88	-74.20
O=C(/C=C/C1=CC=C(C(=O)[O-])C=C1)NCC[N@H+]1CCCOCC1	REAL300004327069	1	45	0.0	-83.30	351.30	6.69	-76.61
O=C([O-])C1(C(=O)NCC[N@@H+]2CCCOCC2)CC2(CCC2)C1	REAL300004327070	0	48	0.0	-51.92	350.42	6.38	-45.54
O=C([O-])C1(C(=O)NCC[N@H+]2CCCOCC2)CC2(CCC2)C1	REAL300004327070	1	48	0.0	-54.88	347.91	6.19	-48.69
O=C([O-])C1=CSC2=C1NC(C(=O)NCC[N@@H+]1CCCOCC1)=C2	REAL300004327071	0	42	0.0	-66.44	344.69	4.70	-61.74
O=C([O-])C1=CSC2=C1NC(C(=O)NCC[N@H+]1CCCOCC1)=C2	REAL300004327071	1	42	0.0	-68.86	341.96	4.50	-64.36
O=C([O-])C1=CC2=C(C=C(C(=O)NCC[N@@H+]3CCCOCC3)N2)S1	REAL300004327072	0	42	0.0	-79.30	344.87	4.83	-74.47
O=C([O-])C1=CC2=C(C=C(C(=O)NCC[N@H+]3CCCOCC3)N2)S1	REAL300004327072	1	42	0.0	-81.77	342.14	4.64	-77.13
O=C([O-])C1=COC2=C1NC(C(=O)NCC[N@@H+]1CCCOCC1)=C2	REAL300004327073	1	42	0.0	-69.47	335.61	3.87	-65.60
O=C([O-])C1=COC2=C1NC(C(=O)NCC[N@H+]1CCCOCC1)=C2	REAL300004327073	1	42	0.0	-71.02	333.31	3.65	-67.37
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CC[N@H+](CCC1CCN(C(=O)CCC2=CC=CN=C2C(=O)[O-])CC1)CC1CC1	REAL300004327698	0	61	0.0	-84.09	452.13	12.24	-71.85
CC[N@@H+](CCC1CCN(C(=O)CCC2=CC=CN=C2C(=O)[O-])CC1)CC1CC1	REAL300004327698	1	61	0.0	-84.74	452.02	12.26	-72.48
CC[N@H+](CCC1CCN(C(=O)C23CC(C(=O)[O-])(C2)CO3)CC1)CC1CC1	REAL300004327699	0	58	0.0	-72.23	426.53	10.59	-61.64
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CC[N@H+](CCC1CCN(C(=O)C2(C(=O)[O-])CC2C)CC1)CC1CC1	REAL300004327702	0	56	0.0	-68.43	408.92	11.60	-56.83
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CC[N@H+](CCC1CCN(C(=O)C2=C(C(=O)[O-])C=NN2C)CC1)CC1CC1	REAL300004327704	0	56	0.0	-83.88	418.88	9.81	-74.07
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CC[N@H+](CCC1CCN(C(=O)C2=CC3=C(N2)C(C(=O)[O-])=CO3)CC1)CC1CC1	REAL300004327705	0	57	0.0	-71.47	426.54	10.79	-60.68
CC[N@@H+](CCC1CCN(C(=O)C2=CC3=C(N2)C(C(=O)[O-])=CO3)CC1)CC1CC1	REAL300004327705	1	57	0.0	-68.91	432.82	11.10	-57.81
CC[N@H+](CCC1CCN(C(=O)C2=CC=CC(C(=O)[O-])=C2C)CC1)CC1CC1	REAL300004327706	0	59	0.0	-79.59	426.26	12.67	-66.92
CC[N@@H+](CCC1CCN(C(=O)C2=CC=CC(C(=O)[O-])=C2C)CC1)CC1CC1	REAL300004327706	1	59	0.0	-79.53	430.79	12.94	-66.59
CC[N@H+](CCC1CCN(C(=O)C=CC2=CC=C(C(=O)[O-])N=C2)CC1)CC1CC1	REAL300004327707	0	59	0.0	-80.17	447.54	12.18	-67.99
CC[N@@H+](CCC1CCN(C(=O)C=CC2=CC=C(C(=O)[O-])N=C2)CC1)CC1CC1	REAL300004327707	1	59	0.0	-80.60	447.46	12.17	-68.43
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CC[N@H+](CCC1CCN(C(=O)C2=CC(C(=O)[O-])=CS2)CC1)CC1CC1	REAL300004327709	0	53	0.0	-86.19	401.63	11.03	-75.16
CC[N@@H+](CCC1CCN(C(=O)C2=CC(C(=O)[O-])=CS2)CC1)CC1CC1	REAL300004327709	1	53	0.0	-84.12	409.66	11.46	-72.66
CC[N@H+](CCC1CCN(C(=O)[C@@H]2[C@H]3CC[C@H](O3)[C@@H]2C(=O)[O-])CC1)CC1CC1	REAL300004327710	0	61	0.0	-77.29	428.06	10.86	-66.43
CC[N@@H+](CCC1CCN(C(=O)[C@@H]2[C@H]3CC[C@H](O3)[C@@H]2C(=O)[O-])CC1)CC1CC1	REAL300004327710	1	61	0.0	-84.85	437.61	11.06	-73.79
CC[N@H+](CCC1CCN(C(=O)[C@@]2(C(C)C)C[C@H]2C(=O)[O-])CC1)CC1CC1	REAL300004327711	0	62	0.0	-70.07	441.82	12.36	-57.71
CC[N@@H+](CCC1CCN(C(=O)[C@@]2(C(C)C)C[C@H]2C(=O)[O-])CC1)CC1CC1	REAL300004327711	1	62	0.0	-78.03	442.85	12.40	-65.63
CC[N@H+](CCC1CCN(C(=O)CC2=CC=C(C(=O)[O-])C=C2C)CC1)CC1CC1	REAL300004327712	0	62	0.0	-90.12	459.80	13.92	-76.20
CC[N@@H+](CCC1CCN(C(=O)CC2=CC=C(C(=O)[O-])C=C2C)CC1)CC1CC1	REAL300004327712	1	62	0.0	-90.68	459.87	13.95	-76.73
CC[N@H+](CCC1CCN(C(=O)CC2=CC(C(=O)[O-])=CS2)CC1)CC1CC1	REAL300004327713	0	56	0.0	-87.88	434.64	12.60	-75.28
CC[N@@H+](CCC1CCN(C(=O)CC2=CC(C(=O)[O-])=CS2)CC1)CC1CC1	REAL300004327713	1	56	0.0	-86.33	430.81	12.34	-73.99
CC[N@H+](CCC1CCN(C(=O)CC2=CC=C(C(=O)[O-])C(F)=C2)CC1)CC1CC1	REAL300004327714	0	59	0.0	-91.38	447.64	13.48	-77.90
CC[N@@H+](CCC1CCN(C(=O)CC2=CC=C(C(=O)[O-])C(F)=C2)CC1)CC1CC1	REAL300004327714	1	59	0.0	-92.16	447.67	13.51	-78.65
CC[N@H+](CCC1CCN(C(=O)[C@H]2[C@@H](C(=O)[O-])C2(C)C)CC1)CC1CC1	REAL300004327715	0	59	0.0	-75.25	424.57	12.29	-62.96
CC[N@@H+](CCC1CCN(C(=O)[C@H]2[C@@H](C(=O)[O-])C2(C)C)CC1)CC1CC1	REAL300004327715	1	59	0.0	-81.89	418.64	11.99	-69.90
CC[N@H+](CCC1CCN(C(=O)C23CCC(C(=O)[O-])(CC2)CC3)CC1)CC1CC1	REAL300004327716	0	66	0.0	-76.75	452.42	13.06	-63.69
CC[N@@H+](CCC1CCN(C(=O)C23CCC(C(=O)[O-])(CC2)CC3)CC1)CC1CC1	REAL300004327716	1	66	0.0	-77.57	453.27	13.11	-64.46
CC1=CC=C(C2=CC=NN2C)C=C1NC(=O)C[N@@H+]1CCCC(C(=O)[O-])C1	REAL300004327825	0	50	0.0	-55.17	383.07	9.09	-46.08
CC1=CC=C(C2=CC=NN2C)C=C1NC(=O)C[N@H+]1CCCC(C(=O)[O-])C1	REAL300004327825	1	50	0.0	-55.52	378.27	9.17	-46.35
CCN1C=CN=C1C(C)NC(=O)C[N@@H+]1CCCC(C(=O)[O-])C1	REAL300004327968	0	46	0.0	-47.42	351.52	6.97	-40.45
CCN1C=CN=C1C(C)NC(=O)C[N@H+]1CCCC(C(=O)[O-])C1	REAL300004327968	1	46	0.0	-46.43	350.37	7.35	-39.08
CCN1C=CN=C1C1CCCCN1C(=O)C[N@@H+]1CCCC(C(=O)[O-])C1	REAL300004328066	0	53	0.0	-47.63	383.96	9.88	-37.75
CCN1C=CN=C1C1CCCCN1C(=O)C[N@H+]1CCCC(C(=O)[O-])C1	REAL300004328066	1	53	0.0	-50.43	389.79	9.92	-40.51
C[NH+](C)CCCC(C)(C)NC(=O)C1=CC=CC(OCC(=O)[O-])=C1	REAL300004328107	0	49	0.0	-84.92	373.62	8.34	-76.58
CCOC1=CC(C(=O)NC(C)(C)CCC[NH+](C)C)=CC=C1OCC(=O)[O-]	REAL300004328108	0	56	0.0	-82.90	424.60	9.04	-73.86
C[NH+](C)CCCC(C)(C)NC(=O)CCC1=CC=C(C(=O)[O-])C=C1	REAL300004328109	0	51	0.0	-81.23	388.62	9.56	-71.67
C[NH+](C)CCCC(C)(C)NC(=O)C=CC1=CC=C(C(=O)[O-])C=C1	REAL300004328110	0	49	0.0	-81.17	377.06	9.26	-71.91
C[NH+](C)CCCC(C)(C)NC(=O)CNS(=O)(=O)C1=CC=C(C(=O)[O-])C=C1	REAL300004328111	0	53	0.0	-79.57	421.28	4.45	-75.12
C[NH+](C)CCCC(C)(C)NC(=O)C1=CC(C(=O)[O-])=CC([N+](=O)[O-])=C1	REAL300004328112	0	47	0.0	-65.66	370.70	8.74	-56.92
C[NH+](C)CCCC(C)(C)NC(=O)C1=CC(C(=O)[O-])=CC([N+](=O)[O-])=C1	REAL300004328113	0	47	0.0	-65.66	370.70	8.74	-56.92
CC1=C(C(=O)[O-])C=NN1C1=CC=C(C(=O)NC(C)(C)CCC[NH+](C)C)C=C1	REAL300004328114	0	55	0.0	-82.44	417.53	9.63	-72.81
C[NH+](C)CCCC(C)(C)NC(=O)CCC1=CC=CC=C1C(=O)[O-]	REAL300004328115	0	51	0.0	-77.36	380.07	9.30	-68.06
CC1=CC(C(=O)NC(C)(C)CCC[NH+](C)C)=CC(C)=C1OCC(=O)[O-]	REAL300004328116	0	55	0.0	-79.74	417.63	9.91	-69.83
C[NH+](C)CCCC(C)(C)NC(=O)CC1=CC=CC(C(=O)[O-])=C1	REAL300004328117	0	48	0.0	-86.48	367.23	8.72	-77.76
C[NH+](C)CCCC(C)(C)NC(=O)C1=CC=C(C(=O)[O-])C=C1F	REAL300004328118	0	45	0.0	-78.64	347.06	8.14	-70.50
C[NH+](C)CCCC(C)(C)NC(=O)CC1=CC=C(C(=O)[O-])C=C1	REAL300004328119	0	48	0.0	-87.65	367.22	8.73	-78.92
CC1=NC(C(=O)NC(C)(C)CCC[NH+](C)C)=CC=C1C(=O)[O-]	REAL300004328120	0	47	0.0	-69.85	356.21	6.85	-63.00
C[NH+](C)CCCC(C)(C)NC(=O)C1=CC(Br)=CC(C(=O)[O-])=C1	REAL300004328121	0	45	0.0	-81.18	363.82	8.68	-72.50
C[NH+](C)CCCC(C)(C)NC(=O)C1=CC=CC(CC(=O)[O-])=C1	REAL300004328122	0	48	0.0	-82.43	364.72	8.83	-73.60
CC1=COC(CC(=O)[O-])=C1C(=O)NC(C)(C)CCC[NH+](C)C	REAL300004328123	0	48	0.0	-81.71	371.83	7.62	-74.09
C[NH+](C)CCCC(C)(C)NC(=O)CC1CCC(C(=O)[O-])CC1	REAL300004328124	0	54	0.0	-76.13	380.21	8.80	-67.33
C[NH+](C)CCCC(C)(C)NC(=O)C1=CC=NC2=C(C(=O)[O-])C=NN21	REAL300004328125	0	47	0.0	-80.51	364.40	7.37	-73.14
C[NH+](C)CCCC(C)(C)NC(=O)C1=C(CC(=O)[O-])C2=CC=CC=C2N1	REAL300004328126	0	52	0.0	-88.26	394.68	8.78	-79.48
C[NH+](C)CCCC(C)(C)NC(=O)CC1CCCC2=CC=C(C(=O)[O-])C=C21	REAL300004328127	0	58	0.0	-77.43	421.69	10.96	-66.47
C[NH+](C)CCCC(C)(C)NC(=O)C1=CC=C(C=CC(=O)[O-])O1	REAL300004328128	0	46	0.0	-71.09	362.09	7.66	-63.43
C[NH+](C)CCCC(C)(C)NC(=O)C1=CC=C(OCC(=O)[O-])C=C1	REAL300004328129	0	49	0.0	-77.58	373.54	8.37	-69.21
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C[NH+](C)CCCC(C)(C)NC(=O)C1=CC=C(CC(=O)[O-])C=C1	REAL300004328131	0	48	0.0	-75.86	364.72	8.85	-67.01
C[NH+](C)CCCC(C)(C)NC(=O)C1=CC=C(C=CC(=O)[O-])C=C1	REAL300004328132	0	49	0.0	-81.66	374.61	9.36	-72.30
C[NH+](C)CCCC(C)(C)NC(=O)C=CC1=CC(C(=O)[O-])=CO1	REAL300004328133	0	46	0.0	-78.27	361.60	7.51	-70.76
C[NH+](C)CCCC(C)(C)NC(=O)COCC1=C(C(=O)[O-])N=CO1	REAL300004328134	0	48	0.0	-88.51	375.32	3.67	-84.84
C[NH+](C)CCCC(C)(C)NC(=O)C=CC1=CC=C(C(=O)[O-])O1	REAL300004328135	0	46	0.0	-74.89	363.14	7.88	-67.01
CC1=CC=C(C(=O)NC(C)(C)CCC[NH+](C)C)C=C1C(=O)[O-]	REAL300004328136	0	48	0.0	-88.08	358.53	8.60	-79.48
CC1=NC=C(C(=O)[O-])C=C1C(=O)NC(C)(C)CCC[NH+](C)C	REAL300004328137	0	47	0.0	-66.62	353.99	6.94	-59.68
C[NH+](C)CCCC(C)(C)NC(=O)CCCN1C=CC(C(=O)[O-])=N1	REAL300004328138	0	51	0.0	-96.25	392.24	7.61	-88.64
C[NH+](C)CCCC(C)(C)NC(=O)[C@H]1CC[C@@H](CCC(=O)[O-])O1	REAL300004328139	0	52	0.0	-85.81	386.10	7.89	-77.92
C[NH+](C)CCCC(C)(C)NC(=O)CC[C@@H]1C[C@H](C(=O)[O-])CO1	REAL300004328140	0	52	0.0	-77.48	385.21	6.88	-70.60
C[NH+](C)CCCC(C)(C)NC(=O)[C@@H]1C2C=CC(CC2)[C@@H]1C(=O)[O-]	REAL300004328141	0	53	0.0	-59.58	363.81	9.27	-50.31
C[NH+](C)CCCC(C)(C)NC(=O)C1=C(CC(=O)[O-])C2=CC=CC=C2N1	REAL300004328143	0	52	0.0	-88.26	394.68	8.78	-79.48
C[NH+](C)CCCC(C)(C)NC(=O)CN1C=C(C(=O)[O-])C2=CC=CC=C21	REAL300004328144	0	52	0.0	-96.43	400.57	10.18	-86.25
CC1=CC=C(C(=O)[O-])C=C1C(=O)NC(C)(C)CCC[NH+](C)C	REAL300004328145	0	48	0.0	-68.86	358.57	8.75	-60.11
CC1=C(C(=O)[O-])C=NC=C1C(=O)NC(C)(C)CCC[NH+](C)C	REAL300004328146	0	47	0.0	-78.06	348.21	6.84	-71.22
CC1=CC(C(=O)[O-])=CC=C1C(=O)NC(C)(C)CCC[NH+](C)C	REAL300004328147	0	48	0.0	-78.19	358.57	8.74	-69.45
C[NH+](C)CCCC(C)(C)NC(=O)C1=CC=C(C(=O)[O-])C=C1Cl	REAL300004328148	0	45	0.0	-76.92	355.02	8.57	-68.35
C[NH+](C)CCCC(C)(C)NC(=O)C1CC2(CC(C(=O)[O-])C2)C1	REAL300004328149	0	52	0.0	-79.40	383.48	8.91	-70.49
COC1=CC(C(=O)[O-])=NC(C(=O)NC(C)(C)CCC[NH+](C)C)=C1	REAL300004328150	0	48	0.0	-66.73	370.39	5.67	-61.06
C[NH+](C)CCCC(C)(C)NC(=O)C1=CC=C(CCC(=O)[O-])C=C1	REAL300004328151	0	51	0.0	-77.00	386.12	9.65	-67.35
C[NH+](C)CCCC(C)(C)NC(=O)C1CC2(C1)C(C(=O)[O-])C2(F)F	REAL300004328152	0	49	0.0	-76.96	376.63	8.57	-68.39
CC1=C(C(=O)NC(C)(C)CCC[NH+](C)C)C=C(C(=O)[O-])S1	REAL300004328153	0	45	0.0	-69.50	352.97	7.93	-61.57
C[NH+](C)CCCC(C)(C)NC(=O)C1=CC2=C(SC(C(=O)[O-])=C2)S1	REAL300004328154	0	45	0.0	-78.72	372.34	8.63	-70.09
COC1=CC(C(=O)[O-])=C(Cl)C(C(=O)NC(C)(C)CCC[NH+](C)C)=C1	REAL300004328155	0	49	0.0	-81.51	380.25	7.74	-73.77
C[NH+](C)CCCC(C)(C)NC(=O)C1=CC2=C(C(=O)[O-])C=CC=C2S1	REAL300004328156	0	48	0.0	-88.34	377.71	9.36	-78.98
C[NH+](C)CCCC(C)(C)NC(=O)CCC1=CC=CN=C1C(=O)[O-]	REAL300004328157	0	50	0.0	-80.80	375.68	7.53	-73.27
C[NH+](C)CCCC(C)(C)NC(=O)/C=C/C1=CC=C(C(=O)[O-])C=C1	REAL300004328158	0	49	0.0	-81.19	377.05	9.27	-71.92
C[NH+](C)CCCC(C)(C)NC(=O)C1=CC2=C(N1)C(C(=O)[O-])=CS2	REAL300004328159	0	46	0.0	-70.44	367.70	7.07	-63.37
C[NH+](C)CCCC(C)(C)NC(=O)C1=CC2=C(C=C(C(=O)[O-])S2)N1	REAL300004328160	0	46	0.0	-78.91	367.89	7.21	-71.70
C[NH+](C)CCCC(C)(C)NC(=O)C1=CC2=C(N1)C(C(=O)[O-])=CO2	REAL300004328161	0	46	0.0	-71.67	359.06	6.21	-65.46
CC1=C(C(=O)[O-])C=CC=C1C(=O)NC(C)(C)CCC[NH+](C)C	REAL300004328162	0	48	0.0	-85.06	352.69	8.63	-76.43
C[NH+](C)CCCC(C)(C)NC(=O)C=CC1=CC=C(C(=O)[O-])N=C1	REAL300004328163	0	48	0.0	-82.58	372.83	7.49	-75.09
C[NH+](C)CCCC(C)(C)NC(=O)[C@@H]1[C@H]2CC[C@H](O2)[C@@H]1C(=O)[O-]	REAL300004328164	0	50	0.0	-75.35	362.82	6.27	-69.08
C[NH+](C)CCCC(C)(C)NC(=O)C1=CC=CC2=C(C(=O)[O-])C=CC=C12	REAL300004328165	0	51	0.0	-84.08	378.54	10.14	-73.94
CC1=CC(C(=O)[O-])=CC=C1CC(=O)NC(C)(C)CCC[NH+](C)C	REAL300004328166	0	51	0.0	-89.17	384.33	9.25	-79.92
C[NH+](C)CCCC(C)(C)NC(=O)CC1=CC(C(=O)[O-])=CS1	REAL300004328167	0	45	0.0	-85.61	358.77	7.87	-77.74
C[NH+](C)CCCC(C)(C)NC(=O)CC1=CC=C(C(=O)[O-])C(F)=C1	REAL300004328168	0	48	0.0	-90.28	371.76	8.77	-81.51
C[NH+](C)CCCC(C)(C)NC(=O)C1=C2CCCCC2=C(C(=O)[O-])S1	REAL300004328169	0	52	0.0	-73.04	391.54	9.61	-63.43
CC(C)N1C=C(C(C)(C)NC(=O)C[N@@H+]2CCCC(C(=O)[O-])C2)N=N1	REAL300004328235	0	51	0.0	-46.33	379.29	6.61	-39.72
CC(C)N1C=C(C(C)(C)NC(=O)C[N@H+]2CCCC(C(=O)[O-])C2)N=N1	REAL300004328235	1	51	0.0	-46.43	379.37	6.64	-39.79
CC(NC(=O)C1=CC=C(C(=O)[O-])C=C1)C1CCC[N@@H+](C2CCC2)C1	REAL300004328273	0	50	0.0	-75.05	379.58	10.14	-64.91
CC(NC(=O)C1=CC=C(C(=O)[O-])C=C1)C1CCC[N@H+](C2CCC2)C1	REAL300004328273	1	50	0.0	-72.57	372.58	10.13	-62.44
CC(NC(=O)C1=CC=CC(OCC(=O)[O-])=C1)C1CCC[N@@H+](C2CCC2)C1	REAL300004328274	0	54	0.0	-80.72	405.66	10.14	-70.58
CC(NC(=O)C1=CC=CC(OCC(=O)[O-])=C1)C1CCC[N@H+](C2CCC2)C1	REAL300004328274	1	54	0.0	-81.70	410.57	10.42	-71.28
CC(NC(=O)C1=CC=CC(C(=O)[O-])=C1)C1CCC[N@@H+](C2CCC2)C1	REAL300004328275	0	50	0.0	-83.89	374.59	9.87	-74.02
CC(NC(=O)C1=CC=CC(C(=O)[O-])=C1)C1CCC[N@H+](C2CCC2)C1	REAL300004328275	1	50	0.0	-78.52	372.64	10.13	-68.39
CC(NC(=O)C1=CC=C(C(=O)[O-])S1)C1CCC[N@@H+](C2CCC2)C1	REAL300004328276	0	47	0.0	-68.42	373.89	9.29	-59.13
CC(NC(=O)C1=CC=C(C(=O)[O-])S1)C1CCC[N@H+](C2CCC2)C1	REAL300004328276	1	47	0.0	-67.97	368.23	9.02	-58.95
CC(NC(=O)C1=CC=CC(C(=O)[O-])=N1)C1CCC[N@@H+](C2CCC2)C1	REAL300004328277	0	49	0.0	-63.61	377.70	8.42	-55.19
CC(NC(=O)C1=CC=CC(C(=O)[O-])=N1)C1CCC[N@H+](C2CCC2)C1	REAL300004328277	1	49	0.0	-63.40	370.69	8.42	-54.98
CC(SC1=CC=CC=C1C(=O)NC(C)C1CCC[N@@H+](C2CCC2)C1)C(=O)[O-]	REAL300004328278	0	57	0.0	-81.64	427.14	11.63	-70.01
CC(SC1=CC=CC=C1C(=O)NC(C)C1CCC[N@H+](C2CCC2)C1)C(=O)[O-]	REAL300004328278	1	57	0.0	-76.30	425.14	11.89	-64.41
CC(NC(=O)CCC1=CC=C(C(=O)[O-])C=C1)C1CCC[N@@H+](C2CCC2)C1	REAL300004328279	0	56	0.0	-78.28	425.66	11.63	-66.65
CC(NC(=O)CCC1=CC=C(C(=O)[O-])C=C1)C1CCC[N@H+](C2CCC2)C1	REAL300004328279	1	56	0.0	-74.73	418.64	11.61	-63.12
CC(NC(=O)C1=CC=NC(C(=O)[O-])=C1)C1CCC[N@@H+](C2CCC2)C1	REAL300004328280	0	49	0.0	-85.99	370.67	8.10	-77.89
CC(NC(=O)C1=CC=NC(C(=O)[O-])=C1)C1CCC[N@H+](C2CCC2)C1	REAL300004328280	1	49	0.0	-87.18	375.58	8.36	-78.82
CC(NC(=O)C=CC1=CC=C(C(=O)[O-])C=C1)C1CCC[N@@H+](C2CCC2)C1	REAL300004328281	0	54	0.0	-77.60	409.10	11.05	-66.55
CC(NC(=O)C=CC1=CC=C(C(=O)[O-])C=C1)C1CCC[N@H+](C2CCC2)C1	REAL300004328281	1	54	0.0	-74.06	407.15	11.32	-62.74
CC(NC(=O)C1=CC(C(=O)[O-])=CC([N+](=O)[O-])=C1)C1CCC[N@@H+](C2CCC2)C1	REAL300004328282	0	52	0.0	-61.83	407.77	10.81	-51.02
CC(NC(=O)C1=CC(C(=O)[O-])=CC([N+](=O)[O-])=C1)C1CCC[N@H+](C2CCC2)C1	REAL300004328282	1	52	0.0	-71.76	400.74	10.79	-60.97
CC(NC(=O)C1=CC(C(=O)[O-])=CC([N+](=O)[O-])=C1)C1CCC[N@@H+](C2CCC2)C1	REAL300004328283	0	52	0.0	-61.83	407.77	10.81	-51.02
CC(NC(=O)C1=CC(C(=O)[O-])=CC([N+](=O)[O-])=C1)C1CCC[N@H+](C2CCC2)C1	REAL300004328283	1	52	0.0	-71.76	400.74	10.79	-60.97
CC(NC(=O)C1=CC(C(=O)[O-])=NN1C1=CC=CC=C1)C1CCC[N@@H+](C2CCC2)C1	REAL300004328284	0	57	0.0	-76.62	437.66	11.15	-65.47
CC(NC(=O)C1=CC(C(=O)[O-])=NN1C1=CC=CC=C1)C1CCC[N@H+](C2CCC2)C1	REAL300004328284	1	57	0.0	-76.66	437.58	11.16	-65.50
CC(NC(=O)C1=CC=C(C(=O)[O-])O1)C1CCC[N@@H+](C2CCC2)C1	REAL300004328285	0	47	0.0	-64.10	366.02	8.53	-55.57
CC(NC(=O)C1=CC=C(C(=O)[O-])O1)C1CCC[N@H+](C2CCC2)C1	REAL300004328285	1	47	0.0	-56.67	358.99	8.53	-48.14
CC(NC(=O)CCC1=CC=CC=C1C(=O)[O-])C1CCC[N@@H+](C2CCC2)C1	REAL300004328286	0	56	0.0	-68.95	411.72	11.08	-57.87
CC(NC(=O)CCC1=CC=CC=C1C(=O)[O-])C1CCC[N@H+](C2CCC2)C1	REAL300004328286	1	56	0.0	-70.10	409.99	11.35	-58.75
CC1=CC(C(=O)NC(C)C2CCC[N@@H+](C3CCC3)C2)=CC(C)=C1OCC(=O)[O-]	REAL300004328287	0	60	0.0	-76.87	454.69	11.97	-64.90
CC1=CC(C(=O)NC(C)C2CCC[N@H+](C3CCC3)C2)=CC(C)=C1OCC(=O)[O-]	REAL300004328287	1	60	0.0	-76.89	454.59	11.96	-64.93
CC(NC(=O)CC1=CC=CC(C(=O)[O-])=C1)C1CCC[N@@H+](C2CCC2)C1	REAL300004328288	0	53	0.0	-82.05	404.27	10.81	-71.24
CC(NC(=O)CC1=CC=CC(C(=O)[O-])=C1)C1CCC[N@H+](C2CCC2)C1	REAL300004328288	1	53	0.0	-80.01	397.24	10.80	-69.21
CC(NC(=O)C1CCCC(C(=O)[O-])C1)C1CCC[N@@H+](C2CCC2)C1	REAL300004328289	0	56	0.0	-82.39	394.07	9.92	-72.47
CC(NC(=O)C1CCCC(C(=O)[O-])C1)C1CCC[N@H+](C2CCC2)C1	REAL300004328289	1	56	0.0	-77.21	391.75	10.21	-67.00
CC(NC(=O)C1=CC=C(C(=O)[O-])N=C1)C1CCC[N@@H+](C2CCC2)C1	REAL300004328290	0	49	0.0	-74.78	375.47	8.35	-66.43
CC(NC(=O)C1=CC=C(C(=O)[O-])N=C1)C1CCC[N@H+](C2CCC2)C1	REAL300004328290	1	49	0.0	-69.19	368.44	8.35	-60.84
CC(NC(=O)C1=CC=C(C(=O)[O-])C=N1)C1CCC[N@@H+](C2CCC2)C1	REAL300004328291	0	49	0.0	-65.23	371.99	8.13	-57.10
CC(NC(=O)C1=CC=C(C(=O)[O-])C=N1)C1CCC[N@H+](C2CCC2)C1	REAL300004328291	1	49	0.0	-65.47	371.36	8.14	-57.33
CC(NC(=O)CC(C)(C)CC(=O)[O-])C1CCC[N@@H+](C2CCC2)C1	REAL300004328292	0	55	0.0	-72.44	383.74	9.30	-63.14
CC(NC(=O)CC(C)(C)CC(=O)[O-])C1CCC[N@H+](C2CCC2)C1	REAL300004328292	1	55	0.0	-72.55	383.11	9.31	-63.24
CC(NC(=O)C1=CC=C(C(=O)[O-])C=C1F)C1CCC[N@@H+](C2CCC2)C1	REAL300004328293	0	50	0.0	-75.34	384.11	10.21	-65.13
CC(NC(=O)C1=CC=C(C(=O)[O-])C=C1F)C1CCC[N@H+](C2CCC2)C1	REAL300004328293	1	50	0.0	-69.65	377.08	10.20	-59.45
CC(NC(=O)C1=CN=C(C(=O)[O-])C=N1)C1CCC[N@@H+](C2CCC2)C1	REAL300004328294	0	48	0.0	-68.21	372.58	6.55	-61.66
CC(NC(=O)C1=CN=C(C(=O)[O-])C=N1)C1CCC[N@H+](C2CCC2)C1	REAL300004328294	1	48	0.0	-67.81	366.92	6.28	-61.53
CC(NC(=O)[C@H]1CC[C@H](C(=O)[O-])CC1)C1CCC[N@@H+](C2CCC2)C1	REAL300004328295	0	56	0.0	-74.18	405.76	10.37	-63.81
CC(NC(=O)[C@H]1CC[C@H](C(=O)[O-])CC1)C1CCC[N@H+](C2CCC2)C1	REAL300004328295	1	56	0.0	-74.90	398.68	9.90	-65.00
CC(NC(=O)C1CCC(C(=O)[O-])CC1)C1CCC[N@@H+](C2CCC2)C1	REAL300004328296	0	56	0.0	-76.69	399.19	10.22	-66.47
CC(NC(=O)C1CCC(C(=O)[O-])CC1)C1CCC[N@H+](C2CCC2)C1	REAL300004328296	1	56	0.0	-73.59	400.09	10.11	-63.48
CC(NC(=O)CC1=CC=C(C(=O)[O-])C=C1)C1CCC[N@@H+](C2CCC2)C1	REAL300004328297	0	53	0.0	-84.12	399.25	10.53	-73.59
CC(NC(=O)CC1=CC=C(C(=O)[O-])C=C1)C1CCC[N@H+](C2CCC2)C1	REAL300004328297	1	53	0.0	-80.34	397.24	10.81	-69.53
CC(NC(=O)CN1C=C(C(=O)[O-])N=N1)C1CCC[N@@H+](C2CCC2)C1	REAL300004328298	0	49	0.0	-86.81	381.40	6.80	-80.01
CC(NC(=O)CN1C=C(C(=O)[O-])N=N1)C1CCC[N@H+](C2CCC2)C1	REAL300004328298	1	49	0.0	-81.88	374.38	6.80	-75.08
CC1=NC(C(=O)NC(C)C2CCC[N@@H+](C3CCC3)C2)=CC=C1C(=O)[O-]	REAL300004328299	0	52	0.0	-65.39	388.23	8.64	-56.75
CC1=NC(C(=O)NC(C)C2CCC[N@H+](C3CCC3)C2)=CC=C1C(=O)[O-]	REAL300004328299	1	52	0.0	-59.04	386.11	8.94	-50.10
CC(NC(=O)C1=CC=C(C(=O)[O-])C=C1)C1CCC[N@@H+](C2CCC2)C1	REAL300004328300	0	50	0.0	-75.05	379.58	10.14	-64.91
CC(NC(=O)C1=CC=C(C(=O)[O-])C=C1)C1CCC[N@H+](C2CCC2)C1	REAL300004328300	1	50	0.0	-72.57	372.58	10.13	-62.44
CC(NC(=O)[C@H]1CC[C@@H](C(=O)[O-])C1)C1CCC[N@@H+](C2CCC2)C1	REAL300004328301	0	53	0.0	-73.65	379.88	9.68	-63.97
CC(NC(=O)[C@H]1CC[C@@H](C(=O)[O-])C1)C1CCC[N@H+](C2CCC2)C1	REAL300004328301	1	53	0.0	-79.75	382.49	9.44	-70.31
CC(NC(=O)C1=CC=CC(CC(=O)[O-])=C1)C1CCC[N@@H+](C2CCC2)C1	REAL300004328302	0	53	0.0	-78.12	396.76	10.62	-67.50
CC(NC(=O)C1=CC=CC(CC(=O)[O-])=C1)C1CCC[N@H+](C2CCC2)C1	REAL300004328302	1	53	0.0	-73.60	394.75	10.90	-62.70
CC(NC(=O)C1=C(CC(=O)[O-])OC=C1)C1CCC[N@@H+](C2CCC2)C1	REAL300004328303	0	50	0.0	-78.00	377.04	8.78	-69.22
CC(NC(=O)C1=C(CC(=O)[O-])OC=C1)C1CCC[N@H+](C2CCC2)C1	REAL300004328303	1	50	0.0	-72.42	375.02	9.04	-63.38
CC1=COC(CC(=O)[O-])=C1C(=O)NC(C)C1CCC[N@@H+](C2CCC2)C1	REAL300004328304	0	53	0.0	-77.59	408.89	9.68	-67.91
CC1=COC(CC(=O)[O-])=C1C(=O)NC(C)C1CCC[N@H+](C2CCC2)C1	REAL300004328304	1	53	0.0	-75.86	408.79	9.68	-66.18
CC(NC(=O)C1=CC(C(=O)[O-])=CC=N1)C1CCC[N@@H+](C2CCC2)C1	REAL300004328305	0	49	0.0	-72.79	372.18	8.14	-64.65
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CN(CCC1CCN(C2=CC=[NH+]C=C2)CC1)C(=O)CC1=CC=CC(C(=O)[O-])=C1	REAL300004328412	0	55	0.0	-82.88	426.99	10.54	-72.34
CN(CCC1CCN(C2=CC=[NH+]C=C2)CC1)C(=O)C1(C(=O)[O-])CC1	REAL300004328413	0	49	0.0	-68.30	373.81	7.99	-60.31
CN(CCC1CCN(C2=CC=[NH+]C=C2)CC1)C(=O)C1(C(=O)[O-])CC1	REAL300004328414	0	49	0.0	-68.30	373.81	7.99	-60.31
CN(CCC1CCN(C2=CC=[NH+]C=C2)CC1)C(=O)C1CCCC(C(=O)[O-])C1	REAL300004328415	0	58	0.0	-81.89	417.92	9.72	-72.17
CN(CCC1CCN(C2=CC=[NH+]C=C2)CC1)C(=O)C1=CC=C(C(=O)[O-])N=C1	REAL300004328416	0	51	0.0	-75.19	394.26	7.61	-67.58
CN(CCC1CCN(C2=CC=[NH+]C=C2)CC1)C(=O)C1=CC=C(C(=O)[O-])C=N1	REAL300004328417	0	51	0.0	-67.22	396.51	8.74	-58.48
CN(CCC1CCN(C2=CC=[NH+]C=C2)CC1)C(=O)CC(C)(C)CC(=O)[O-]	REAL300004328418	0	57	0.0	-73.21	411.19	9.29	-63.92
CN(CCC1CCN(C2=CC=[NH+]C=C2)CC1)C(=O)C1=CC=C(C(=O)[O-])C=C1F	REAL300004328419	0	52	0.0	-74.52	403.18	9.53	-64.99
CN(CCC1CCN(C2=CC=[NH+]C=C2)CC1)C(=O)C1=CN=C(C(=O)[O-])C=N1	REAL300004328420	0	50	0.0	-69.02	392.79	6.85	-62.17
CN(CCC1CCN(C2=CC=[NH+]C=C2)CC1)C(=O)[C@H]1CC[C@H](C(=O)[O-])CC1	REAL300004328421	0	58	0.0	-73.35	421.92	9.75	-63.60
CN(CCC1CCN(C2=CC=[NH+]C=C2)CC1)C(=O)C1CCC(C(=O)[O-])CC1	REAL300004328422	0	58	0.0	-80.87	417.89	9.71	-71.16
CN(CCC1CCN(C2=CC=[NH+]C=C2)CC1)C(=O)CC1=CC=C(C(=O)[O-])C=C1	REAL300004328423	0	55	0.0	-82.89	426.70	10.54	-72.35
CN(CCC1CCN(C2=CC=[NH+]C=C2)CC1)C(=O)CN1C=C(C(=O)[O-])N=N1	REAL300004328424	0	51	0.0	-84.84	404.12	6.50	-78.34
CC1=NC(C(=O)N(C)CCC2CCN(C3=CC=[NH+]C=C3)CC2)=CC=C1C(=O)[O-]	REAL300004328425	0	54	0.0	-67.25	413.52	9.20	-58.05
CN(CCC1CCN(C2=CC=[NH+]C=C2)CC1)C(=O)C1=CC=C(C(=O)[O-])C=C1	REAL300004328426	0	52	0.0	-74.79	398.42	9.46	-65.33
CN(CCC1CCN(C2=CC=[NH+]C=C2)CC1)C(=O)[C@H]1CC[C@@H](C(=O)[O-])C1	REAL300004328427	0	55	0.0	-79.64	405.97	9.26	-70.38
CN(CCC1CCN(C2=CC=[NH+]C=C2)CC1)C(=O)C1=CC=CC(CC(=O)[O-])=C1	REAL300004328428	0	55	0.0	-78.17	420.60	10.24	-67.93
CN(CCC1CCN(C2=CC=[NH+]C=C2)CC1)C(=O)C1=C(CC(=O)[O-])OC=C1	REAL300004328429	0	52	0.0	-76.34	401.78	8.52	-67.82
CC1=COC(CC(=O)[O-])=C1C(=O)N(C)CCC1CCN(C2=CC=[NH+]C=C2)CC1	REAL300004328430	0	55	0.0	-67.72	425.98	9.22	-58.50
CN(CCC1CCN(C2=CC=[NH+]C=C2)CC1)C(=O)C1=CC(C(=O)[O-])=CC=N1	REAL300004328431	0	51	0.0	-74.75	397.39	8.72	-66.03
CN(CCC1CCN(C2=CC=[NH+]C=C2)CC1)C(=O)C12CC(C(=O)[O-])(C1)C2	REAL300004328432	0	53	0.0	-72.94	400.47	9.21	-63.73
CN(CCC1CCN(C2=CC=[NH+]C=C2)CC1)C(=O)C1(C(=O)[O-])CCC1	REAL300004328433	0	52	0.0	-65.36	381.86	8.42	-56.94
CN(CCC1CCN(C2=CC=[NH+]C=C2)CC1)C(=O)C(C)(C)C(=O)[O-]	REAL300004328434	0	51	0.0	-81.26	372.82	8.57	-72.69
CN(CCC1CCN(C2=CC=[NH+]C=C2)CC1)C(=O)CC1CCC(C(=O)[O-])CC1	REAL300004328435	0	61	0.0	-78.79	446.84	10.80	-67.99
CN(CCC1CCN(C2=CC=[NH+]C=C2)CC1)C(=O)C12CCC(C(=O)[O-])(CC1)C2	REAL300004328436	0	59	0.0	-80.81	427.44	9.92	-70.89
CN(CCC1CCN(C2=CC=[NH+]C=C2)CC1)C(=O)C12CCC(C(=O)[O-])(CC1)CC2	REAL300004328437	0	62	0.0	-75.21	436.59	10.23	-64.98
CN(CCC1CCN(C2=CC=[NH+]C=C2)CC1)C(=O)CC(C)(C)CC(=O)[O-]	REAL300004328438	0	57	0.0	-73.21	411.19	9.29	-63.92
CN(CCC1CCN(C2=CC=[NH+]C=C2)CC1)C(=O)CCCC(=O)[O-]	REAL300004328439	0	51	0.0	-77.29	388.84	8.46	-68.83
CC(CC(=O)[O-])CC(=O)N(C)CCC1CCN(C2=CC=[NH+]C=C2)CC1	REAL300004328440	0	54	0.0	-75.33	401.72	8.94	-66.39
CN(CCC1CCN(C2=CC=[NH+]C=C2)CC1)C(=O)C1=NOC(C(=O)[O-])=C1	REAL300004328441	0	48	0.0	-65.93	380.20	7.72	-58.21
CN(CCC1CCN(C2=CC=[NH+]C=C2)CC1)C(=O)C1(C(=O)[O-])CCCC1	REAL300004328442	0	55	0.0	-67.65	397.73	9.00	-58.65
CC1=C(C(=O)N(C)CCC2CCN(C3=CC=[NH+]C=C3)CC2)C=C(C(=O)[O-])O1	REAL300004328443	0	52	0.0	-70.89	400.36	8.68	-62.21
CC1=C(C(=O)[O-])OC(C(=O)N(C)CCC2CCN(C3=CC=[NH+]C=C3)CC2)=C1	REAL300004328444	0	52	0.0	-68.25	403.65	8.88	-59.37
CN(CCC1CCN(C2=CC=[NH+]C=C2)CC1)C(=O)CN1C=C(C(=O)[O-])C=N1	REAL300004328445	0	52	0.0	-81.79	408.78	7.95	-73.84
CN(CCC1CCN(C2=CC=[NH+]C=C2)CC1)C(=O)C1=CC=C(C=CC(=O)[O-])O1	REAL300004328446	0	53	0.0	-70.26	419.68	9.53	-60.73
CN(CCC1CCN(C2=CC=[NH+]C=C2)CC1)C(=O)C1(C(=O)[O-])CC2(CCC2)C1	REAL300004328447	0	59	0.0	-66.29	425.94	10.12	-56.17
CN(CCC1CCN(C2=CC=[NH+]C=C2)CC1)C(=O)C1=CC=C(OCC(=O)[O-])C=C1	REAL300004328448	0	56	0.0	-74.05	429.42	9.75	-64.30
CN(CCC1CCN(C2=CC=[NH+]C=C2)CC1)C(=O)CCSCC(=O)[O-]	REAL300004328449	0	52	0.0	-71.71	412.14	9.07	-62.64
CN(CCC1CCN(C2=CC=[NH+]C=C2)CC1)C(=O)C1=CC=C(C(=O)[O-])C=N1	REAL300004328450	0	51	0.0	-67.22	396.51	8.74	-58.48
CN(CCC1CCN(C2=CC=[NH+]C=C2)CC1)C(=O)COCC(=O)[O-]	REAL300004328451	0	49	0.0	-79.70	381.24	7.76	-71.94
CN(CCC1CCN(C2=CC=[NH+]C=C2)CC1)C(=O)C1=CC(C(=O)[O-])=NN1C	REAL300004328452	0	52	0.0	-74.88	399.76	7.22	-67.66
C[C@@H]1C[C@H](C(=O)N(C)CCC2CCN(C3=CC=[NH+]C=C3)CC2)O[C@H]1C(=O)[O-]	REAL300004328453	0	56	0.0	-80.90	420.78	9.23	-71.67
CN(CCC1CCN(C2=CC=[NH+]C=C2)CC1)C(=O)C(C)(C)CCC(=O)[O-]	REAL300004328454	0	57	0.0	-78.85	411.93	8.92	-69.93
CN(CCC1CCN(C2=CC=[NH+]C=C2)CC1)C(=O)C1=CC=C(CC(=O)[O-])C=C1	REAL300004328455	0	55	0.0	-73.49	422.42	10.27	-63.22
CN(CCC1CCN(C2=CC=[NH+]C=C2)CC1)C(=O)C1=CC=C(C=CC(=O)[O-])C=C1	REAL300004328456	0	56	0.0	-76.80	432.56	10.79	-66.01
CN(CCC1CCN(C2=CC=[NH+]C=C2)CC1)C(=O)C=CC1=CC(C(=O)[O-])=CO1	REAL300004328457	0	53	0.0	-74.35	420.24	9.28	-65.07
CN(CCC1CCN(C2=CC=[NH+]C=C2)CC1)C(=O)C1=CC=CC=C1CCC(=O)[O-]	REAL300004328458	0	58	0.0	-80.47	439.84	10.94	-69.53
CN(CCC1CCN(C2=CC=[NH+]C=C2)CC1)C(=O)C=CC1=CC=C(C(=O)[O-])O1	REAL300004328459	0	53	0.0	-72.50	421.82	9.64	-62.86
CN(CCC1CCN(C2=CC=[NH+]C=C2)CC1)C(=O)[C@H]1CC[C@@H](C(=O)[O-])C1	REAL300004328460	0	55	0.0	-79.64	405.97	9.26	-70.38
CC1=CC=C(C(=O)N(C)CCC2CCN(C3=CC=[NH+]C=C3)CC2)C=C1C(=O)[O-]	REAL300004328461	0	55	0.0	-83.37	414.42	10.01	-73.36
CN(CCC1CCN(C2=CC=[NH+]C=C2)CC1)C(=O)C1=CN=CC(C(=O)[O-])=C1	REAL300004328462	0	51	0.0	-66.40	395.42	7.71	-58.69
CC1=NC=C(C(=O)[O-])C=C1C(=O)N(C)CCC1CCN(C2=CC=[NH+]C=C2)CC1	REAL300004328463	0	54	0.0	-67.28	414.78	8.35	-58.93
CN(CCC1CCN(C2=CC=[NH+]C=C2)CC1)C(=O)CN1C=CC(C(=O)[O-])=N1	REAL300004328464	0	52	0.0	-93.20	408.39	7.99	-85.21
CN(CCC1CCN(C2=CC=[NH+]C=C2)CC1)C(=O)CCCN1C=CC(C(=O)[O-])=N1	REAL300004328465	0	58	0.0	-91.92	451.99	9.42	-82.50
CN(CCC1CCN(C2=CC=[NH+]C=C2)CC1)C(=O)[C@H]1CC[C@H]1C(=O)[O-]	REAL300004328466	0	52	0.0	-71.20	388.83	8.65	-62.55
CN(CCC1CCN(C2=CC=[NH+]C=C2)CC1)C(=O)[C@H]1CC[C@@H](CCC(=O)[O-])O1	REAL300004328467	0	59	0.0	-81.68	443.34	9.70	-71.98
CN(CCC1CCN(C2=CC=[NH+]C=C2)CC1)C(=O)CC[C@@H]1C[C@H](C(=O)[O-])CO1	REAL300004328468	0	59	0.0	-74.43	444.84	8.65	-65.78
CN(CCC1CCN(C2=CC=[NH+]C=C2)CC1)C(=O)[C@H]1CC[C@H]1C(=O)[O-]	REAL300004328469	0	52	0.0	-71.20	388.83	8.65	-62.55
CN(CCC1CCN(C2=CC=[NH+]C=C2)CC1)C(=O)[C@H]1C[C@H]1C(=O)[O-]	REAL300004328470	0	49	0.0	-73.60	377.36	8.27	-65.33
CC1=C(C(=O)N(C)CCC2CCN(C3=CC=[NH+]C=C3)CC2)OC(C(=O)[O-])=C1	REAL300004328471	0	52	0.0	-67.80	403.72	8.99	-58.81
CN(CCC1CCN(C2=CC=[NH+]C=C2)CC1)C(=O)[C@@H]1C2C=CC(CC2)[C@@H]1C(=O)[O-]	REAL300004328472	0	60	0.0	-71.83	430.66	10.97	-60.86
CCC(C(=O)[O-])C(=O)N(C)CCC1CCN(C2=CC=[NH+]C=C2)CC1	REAL300004328473	0	51	0.0	-65.46	379.02	8.11	-57.35
CC(C)C(C(=O)[O-])C(=O)N(C)CCC1CCN(C2=CC=[NH+]C=C2)CC1	REAL300004328474	0	54	0.0	-68.36	398.87	8.69	-59.67
CN(CCC1CCN(C2=CC=[NH+]C=C2)CC1)C(=O)[C@H]1CCCC[C@H]1C(=O)[O-]	REAL300004328475	0	58	0.0	-80.63	410.77	10.31	-70.32
CN(CCC1CCN(C2=CC=[NH+]C=C2)CC1)C(=O)[C@@H]1C[C@H]1C(=O)[O-]	REAL300004328477	0	49	0.0	-73.10	378.66	8.37	-64.73
CN(CCC1CCN(C2=CC=[NH+]C=C2)CC1)C(=O)C1CC2(CC2C(=O)[O-])C1	REAL300004328478	0	56	0.0	-75.79	421.82	10.12	-65.67
CN(CCC1CCN(C2=CC=[NH+]C=C2)CC1)C(=O)[C@H]1C[C@@H](C(=O)[O-])C1	REAL300004328479	0	52	0.0	-76.98	392.73	8.80	-68.18
CC(C)[C@@]1(C(=O)[O-])C[C@@H]1C(=O)N(C)CCC1CCN(C2=CC=[NH+]C=C2)CC1	REAL300004328480	0	58	0.0	-85.84	431.95	10.71	-75.13
CC1=CC=C(C(=O)[O-])C=C1C(=O)N(C)CCC1CCN(C2=CC=[NH+]C=C2)CC1	REAL300004328481	0	55	0.0	-71.18	419.41	10.15	-61.03
CN(CCC1CCN(C2=CC=[NH+]C=C2)CC1)C(=O)C1CC(C)(C(=O)[O-])C1	REAL300004328482	0	55	0.0	-69.74	409.90	9.21	-60.53
CN(CCC1CCN(C2=CC=[NH+]C=C2)CC1)C(=O)C1=C(C(=O)[O-])SC=C1	REAL300004328483	0	49	0.0	-82.78	389.12	9.41	-73.37
CN(CCC1CCN(C2=CC=[NH+]C=C2)CC1)C(=O)C1=CC(C(=O)[O-])=NN1	REAL300004328484	0	49	0.0	-78.84	381.33	6.38	-72.46
CC1=C(C(=O)[O-])C=NC=C1C(=O)N(C)CCC1CCN(C2=CC=[NH+]C=C2)CC1	REAL300004328485	0	54	0.0	-72.12	409.39	8.24	-63.88
CCCC(C(=O)[O-])C(=O)N(C)CCC1CCN(C2=CC=[NH+]C=C2)CC1	REAL300004328486	0	54	0.0	-65.81	400.52	8.88	-56.93
CC1=CC(C(=O)[O-])=CC=C1C(=O)N(C)CCC1CCN(C2=CC=[NH+]C=C2)CC1	REAL300004328487	0	55	0.0	-74.00	419.51	10.17	-63.83
CN(CCC1CCN(C2=CC=[NH+]C=C2)CC1)C(=O)C1CC2(CC(C(=O)[O-])C2)C1	REAL300004328488	0	59	0.0	-75.67	441.71	10.64	-65.03
COC1=CC(C(=O)[O-])=NC(C(=O)N(C)CCC2CCN(C3=CC=[NH+]C=C3)CC2)=C1	REAL300004328489	0	55	0.0	-66.37	427.66	8.01	-58.36
CN(CCC1CCN(C2=CC=[NH+]C=C2)CC1)C(=O)C1=CC=C(C(=O)[O-])N1C	REAL300004328490	0	53	0.0	-75.40	399.56	8.74	-66.66
CN(CCC1CCN(C2=CC=[NH+]C=C2)CC1)C(=O)C1(C(=O)[O-])CC=CC1	REAL300004328491	0	53	0.0	-67.60	389.64	8.89	-58.71
CN(CCC1CCN(C2=CC=[NH+]C=C2)CC1)C(=O)C1=CC=C(CCC(=O)[O-])C=C1	REAL300004328492	0	58	0.0	-73.21	443.81	11.08	-62.13
CC1=NNC(C(=O)N(C)CCC2CCN(C3=CC=[NH+]C=C3)CC2)=C1C(=O)[O-]	REAL300004328493	0	52	0.0	-80.74	393.64	7.78	-72.96
CC1=C(C(=O)[O-])C(C(=O)N(C)CCC2CCN(C3=CC=[NH+]C=C3)CC2)=NN1	REAL300004328493	1	52	0.0	-83.04	398.08	8.05	-74.99
CN(CCC1CCN(C2=CC=[NH+]C=C2)CC1)C(=O)CC1(CC(=O)[O-])CC1	REAL300004328494	0	55	0.0	-71.84	413.95	9.62	-62.22
CN(CCC1CCN(C2=CC=[NH+]C=C2)CC1)C(=O)C1=CSC(C(=O)[O-])=N1	REAL300004328495	0	48	0.0	-65.67	389.62	7.55	-58.12
COC(C(=O)[O-])C(=O)N(C)CCC1CCN(C2=CC=[NH+]C=C2)CC1	REAL300004328496	0	49	0.0	-69.04	371.33	7.21	-61.83
CN(CCC1CCN(C2=CC=[NH+]C=C2)CC1)C(=O)[C@@]1(C)C[C@H]1C(=O)[O-]	REAL300004328497	0	52	0.0	-85.60	390.09	9.39	-76.21
CC1=C(C(=O)N(C)CCC2CCN(C3=CC=[NH+]C=C3)CC2)C=C(C(=O)[O-])S1	REAL300004328498	0	52	0.0	-70.09	411.04	9.33	-60.76
CC1=C(C(=O)[O-])C=CC(F)=C1C(=O)N(C)CCC1CCN(C2=CC=[NH+]C=C2)CC1	REAL300004328499	0	55	0.0	-68.61	426.46	10.10	-58.51
CN(CCC1CCN(C2=CC=[NH+]C=C2)CC1)C(=O)CCC1=CC=CN=C1C(=O)[O-]	REAL300004328500	0	57	0.0	-81.13	435.59	9.30	-71.83
CN(CCC1CCN(C2=CC=[NH+]C=C2)CC1)C(=O)C12CC(C(=O)[O-])(C1)CO2	REAL300004328501	0	54	0.0	-68.42	404.93	8.00	-60.42
CC(C(=O)[O-])C(=O)N(C)CCC1CCN(C2=CC=[NH+]C=C2)CC1	REAL300004328502	0	48	0.0	-78.61	359.66	8.28	-70.33
CN(CCC1CCN(C2=CC=[NH+]C=C2)CC1)C(=O)/C=C/C1=CC=C(C(=O)[O-])C=C1	REAL300004328503	0	56	0.0	-77.14	436.00	11.05	-66.09
CC1CC1(C(=O)[O-])C(=O)N(C)CCC1CCN(C2=CC=[NH+]C=C2)CC1	REAL300004328504	0	52	0.0	-71.77	394.36	8.59	-63.18
CN(CCC1CCN(C2=CC=[NH+]C=C2)CC1)C(=O)C1(C(=O)[O-])CC2(CCC2)C1	REAL300004328505	0	59	0.0	-66.29	425.94	10.12	-56.17
CN(CCC1CCN(C2=CC=[NH+]C=C2)CC1)C(=O)C1=C(C(=O)[O-])C=NN1C	REAL300004328506	0	52	0.0	-76.19	409.30	7.26	-68.93
CN(CCC1CCN(C2=CC=[NH+]C=C2)CC1)C(=O)C1=CC2=C(N1)C(C(=O)[O-])=CO2	REAL300004328507	0	53	0.0	-70.26	414.47	8.27	-61.99
CC1=C(C(=O)[O-])C=CC=C1C(=O)N(C)CCC1CCN(C2=CC=[NH+]C=C2)CC1	REAL300004328508	0	55	0.0	-78.16	414.30	9.99	-68.17
CN(CCC1CCN(C2=CC=[NH+]C=C2)CC1)C(=O)C=CC1=CC=C(C(=O)[O-])N=C1	REAL300004328509	0	55	0.0	-78.89	431.50	9.25	-69.64
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C[N@H+]1CCC(CNC(=O)[C@H]2CC[C@H]2C(=O)[O-])C1C1=CC=C(Cl)C(F)=C1	REAL300004328559	1	47	0.0	-67.05	377.48	9.07	-57.98
C[N@@H+]1CCC(CNC(=O)[C@H]2CC[C@H]2C(=O)[O-])C1C1=CC=C(Cl)C(F)=C1	REAL300004328560	0	47	0.0	-69.50	379.94	9.48	-60.02
C[N@H+]1CCC(CNC(=O)[C@H]2CC[C@H]2C(=O)[O-])C1C1=CC=C(Cl)C(F)=C1	REAL300004328560	1	47	0.0	-67.05	377.48	9.07	-57.98
C[N@@H+]1CCC(CNC(=O)[C@H]2C[C@H]2C(=O)[O-])C1C1=CC=C(Cl)C(F)=C1	REAL300004328561	0	44	0.0	-77.89	365.49	8.53	-69.36
C[N@H+]1CCC(CNC(=O)[C@H]2C[C@H]2C(=O)[O-])C1C1=CC=C(Cl)C(F)=C1	REAL300004328561	1	44	0.0	-76.93	371.63	9.37	-67.56
CC1=C(C(=O)NCC2CC[N@@H+](C)C2C2=CC=C(Cl)C(F)=C2)OC(C(=O)[O-])=C1	REAL300004328562	1	47	0.0	-72.35	394.73	9.15	-63.20
CC1=C(C(=O)NCC2CC[N@H+](C)C2C2=CC=C(Cl)C(F)=C2)OC(C(=O)[O-])=C1	REAL300004328562	1	47	0.0	-72.82	395.55	9.57	-63.25
CCC(C(=O)[O-])C(=O)NCC1CC[N@H+](C)C1C1=CC=C(Cl)C(F)=C1	REAL300004328563	0	46	0.0	-62.35	382.47	9.33	-53.02
CCC(C(=O)[O-])C(=O)NCC1CC[N@@H+](C)C1C1=CC=C(Cl)C(F)=C1	REAL300004328563	1	46	0.0	-70.65	363.30	8.01	-62.64
CC(C)C(C(=O)[O-])C(=O)NCC1CC[N@H+](C)C1C1=CC=C(Cl)C(F)=C1	REAL300004328564	0	49	0.0	-68.66	392.33	9.47	-59.19
CC(C)C(C(=O)[O-])C(=O)NCC1CC[N@@H+](C)C1C1=CC=C(Cl)C(F)=C1	REAL300004328564	1	49	0.0	-67.21	379.37	8.57	-58.64
C[N@@H+]1CCC(CNC(=O)[C@H]2CCCC[C@H]2C(=O)[O-])C1C1=CC=C(Cl)C(F)=C1	REAL300004328565	0	53	0.0	-87.05	405.64	11.24	-75.81
C[N@H+]1CCC(CNC(=O)[C@H]2CCCC[C@H]2C(=O)[O-])C1C1=CC=C(Cl)C(F)=C1	REAL300004328565	1	53	0.0	-80.12	403.79	10.84	-69.28
C[N@@H+]1CCC(CNC(=O)[C@@H]2C[C@H]2C(=O)[O-])C1C1=CC=C(Cl)C(F)=C1	REAL300004328566	0	44	0.0	-82.91	367.78	9.00	-73.91
C[N@H+]1CCC(CNC(=O)[C@@H]2C[C@H]2C(=O)[O-])C1C1=CC=C(Cl)C(F)=C1	REAL300004328566	1	44	0.0	-78.73	374.13	9.43	-69.30
C[N@@H+]1CCC(CNC(=O)C2CC3(CC3C(=O)[O-])C2)C1C1=CC=C(Cl)C(F)=C1	REAL300004328567	0	51	0.0	-87.54	402.28	9.95	-77.59
C[N@H+]1CCC(CNC(=O)C2CC3(CC3C(=O)[O-])C2)C1C1=CC=C(Cl)C(F)=C1	REAL300004328567	1	51	0.0	-74.92	420.07	11.24	-63.68
C[N@@H+]1CCC(CNC(=O)[C@H]2C[C@@H](C(=O)[O-])C2)C1C1=CC=C(Cl)C(F)=C1	REAL300004328568	0	47	0.0	-89.31	390.54	9.78	-79.53
C[N@H+]1CCC(CNC(=O)[C@H]2C[C@@H](C(=O)[O-])C2)C1C1=CC=C(Cl)C(F)=C1	REAL300004328568	1	47	0.0	-92.36	370.39	8.56	-83.80
CC(C)[C@@]1(C(=O)[O-])C[C@@H]1C(=O)NCC1CC[N@H+](C)C1C1=CC=C(Cl)C(F)=C1	REAL300004328569	0	53	0.0	-85.02	425.68	11.53	-73.49
CC(C)[C@@]1(C(=O)[O-])C[C@@H]1C(=O)NCC1CC[N@@H+](C)C1C1=CC=C(Cl)C(F)=C1	REAL300004328569	1	53	0.0	-83.43	430.57	11.57	-71.86
C[N@@H+]1CCC(CNC(=O)C2CC(C)(C(=O)[O-])C2)C1C1=CC=C(Cl)C(F)=C1	REAL300004328570	0	50	0.0	-94.11	389.88	9.02	-85.09
C[N@H+]1CCC(CNC(=O)C2CC(C)(C(=O)[O-])C2)C1C1=CC=C(Cl)C(F)=C1	REAL300004328570	1	50	0.0	-81.66	407.34	10.30	-71.36
C[N@@H+]1CCC(CNC(=O)C2=C(C(=O)[O-])SC=C2)C1C1=CC=C(Cl)C(F)=C1	REAL300004328571	0	44	0.0	-92.43	377.74	10.03	-82.40
C[N@H+]1CCC(CNC(=O)C2=C(C(=O)[O-])SC=C2)C1C1=CC=C(Cl)C(F)=C1	REAL300004328571	1	44	0.0	-96.22	378.39	10.45	-85.77
C[N@@H+]1CCC(CNC(=O)C2=CC(C(=O)[O-])=NN2)C1C1=CC=C(Cl)C(F)=C1	REAL300004328572	1	44	0.0	-90.11	374.35	6.49	-83.62
C[N@H+]1CCC(CNC(=O)C2=CC(C(=O)[O-])=NN2)C1C1=CC=C(Cl)C(F)=C1	REAL300004328572	1	44	0.0	-91.83	375.17	6.92	-84.91
CCCC(C(=O)[O-])C(=O)NCC1CC[N@H+](C)C1C1=CC=C(Cl)C(F)=C1	REAL300004328573	0	49	0.0	-62.72	403.97	10.11	-52.61
CCCC(C(=O)[O-])C(=O)NCC1CC[N@@H+](C)C1C1=CC=C(Cl)C(F)=C1	REAL300004328573	1	49	0.0	-67.58	384.80	8.79	-58.79
CN1C(C(=O)[O-])=CC=C1C(=O)NCC1CC[N@H+](C)C1C1=CC=C(Cl)C(F)=C1	REAL300004328574	0	48	0.0	-87.32	393.91	9.69	-77.63
CN1C(C(=O)[O-])=CC=C1C(=O)NCC1CC[N@@H+](C)C1C1=CC=C(Cl)C(F)=C1	REAL300004328574	1	48	0.0	-86.20	393.22	9.29	-76.91
C[N@@H+]1CCC(CNC(=O)C2(C(=O)[O-])CC=CC2)C1C1=CC=C(Cl)C(F)=C1	REAL300004328575	0	48	0.0	-66.60	393.77	10.47	-56.13
C[N@H+]1CCC(CNC(=O)C2(C(=O)[O-])CC=CC2)C1C1=CC=C(Cl)C(F)=C1	REAL300004328575	1	48	0.0	-72.75	375.35	9.07	-63.68
CC1=NNC(C(=O)NCC2CC[N@@H+](C)C2C2=CC=C(Cl)C(F)=C2)=C1C(=O)[O-]	REAL300004328576	1	47	0.0	-87.98	386.02	7.89	-80.09
CC1=NNC(C(=O)NCC2CC[N@H+](C)C2C2=CC=C(Cl)C(F)=C2)=C1C(=O)[O-]	REAL300004328576	1	47	0.0	-92.01	386.83	8.31	-83.70
C[N@@H+]1CCC(CNC(=O)CC2(CC(=O)[O-])CC2)C1C1=CC=C(Cl)C(F)=C1	REAL300004328577	0	50	0.0	-76.03	391.19	9.30	-66.73
C[N@H+]1CCC(CNC(=O)CC2(CC(=O)[O-])CC2)C1C1=CC=C(Cl)C(F)=C1	REAL300004328577	1	50	0.0	-69.40	409.23	10.63	-58.77
C[N@@H+]1CCC(CNC(=O)C2=CSC(C(=O)[O-])=N2)C1C1=CC=C(Cl)C(F)=C1	REAL300004328578	1	43	0.0	-68.25	380.15	7.22	-61.03
C[N@H+]1CCC(CNC(=O)C2=CSC(C(=O)[O-])=N2)C1C1=CC=C(Cl)C(F)=C1	REAL300004328578	1	43	0.0	-68.94	380.97	7.64	-61.30
COC(C(=O)[O-])C(=O)NCC1CC[N@H+](C)C1C1=CC=C(Cl)C(F)=C1	REAL300004328579	0	44	0.0	-64.46	373.72	8.60	-55.86
COC(C(=O)[O-])C(=O)NCC1CC[N@@H+](C)C1C1=CC=C(Cl)C(F)=C1	REAL300004328579	1	44	0.0	-65.09	374.62	8.56	-56.53
C[N@@H+]1CCC(CNC(=O)[C@@]2(C)C[C@H]2C(=O)[O-])C1C1=CC=C(Cl)C(F)=C1	REAL300004328580	0	47	0.0	-67.80	371.59	8.88	-58.92
C[N@H+]1CCC(CNC(=O)[C@@]2(C)C[C@H]2C(=O)[O-])C1C1=CC=C(Cl)C(F)=C1	REAL300004328580	1	47	0.0	-95.54	368.92	9.59	-85.95
C[N@@H+]1CCC(CNC(=O)C23CC(C(=O)[O-])(C2)CO3)C1C1=CC=C(Cl)C(F)=C1	REAL300004328581	0	49	0.0	-80.90	388.59	7.15	-73.75
C[N@H+]1CCC(CNC(=O)C23CC(C(=O)[O-])(C2)CO3)C1C1=CC=C(Cl)C(F)=C1	REAL300004328581	1	49	0.0	-83.02	388.77	7.11	-75.91
CC(C(=O)[O-])C(=O)NCC1CC[N@H+](C)C1C1=CC=C(Cl)C(F)=C1	REAL300004328582	0	43	0.0	-88.52	352.48	9.12	-79.40
CC(C(=O)[O-])C(=O)NCC1CC[N@@H+](C)C1C1=CC=C(Cl)C(F)=C1	REAL300004328582	1	43	0.0	-81.08	359.68	9.53	-71.55
CC1CC1(C(=O)[O-])C(=O)NCC1CC[N@H+](C)C1C1=CC=C(Cl)C(F)=C1	REAL300004328583	0	47	0.0	-64.27	388.97	10.06	-54.21
CC1CC1(C(=O)[O-])C(=O)NCC1CC[N@@H+](C)C1C1=CC=C(Cl)C(F)=C1	REAL300004328583	1	47	0.0	-61.64	366.16	8.78	-52.86
CN1N=CC(C(=O)[O-])=C1C(=O)NCC1CC[N@H+](C)C1C1=CC=C(Cl)C(F)=C1	REAL300004328584	0	47	0.0	-81.75	397.28	7.91	-73.84
CN1N=CC(C(=O)[O-])=C1C(=O)NCC1CC[N@@H+](C)C1C1=CC=C(Cl)C(F)=C1	REAL300004328584	1	47	0.0	-82.81	396.42	7.49	-75.32
C=C1CCC1(C(=O)[O-])C(=O)NCC1CC[N@@H+](C)C1C1=CC=C(Cl)C(F)=C1	REAL300004328585	0	48	0.0	-65.74	398.81	10.32	-55.42
C=C1CCC1(C(=O)[O-])C(=O)NCC1CC[N@H+](C)C1C1=CC=C(Cl)C(F)=C1	REAL300004328585	1	48	0.0	-60.50	398.19	10.36	-50.14
C[N@@H+]1CCC(CNC(=O)C2=CC(C(=O)[O-])=CS2)C1C1=CC=C(Cl)C(F)=C1	REAL300004328586	1	44	0.0	-95.64	371.71	8.58	-87.06
C[N@H+]1CCC(CNC(=O)C2=CC(C(=O)[O-])=CS2)C1C1=CC=C(Cl)C(F)=C1	REAL300004328586	1	44	0.0	-85.50	390.90	9.90	-75.60
CC(C)[C@]1(C(=O)NCC2CC[N@H+](C)C2C2=CC=C(Cl)C(F)=C2)C[C@H]1C(=O)[O-]	REAL300004328587	0	53	0.0	-75.06	421.24	10.47	-64.59
CC(C)[C@]1(C(=O)NCC2CC[N@@H+](C)C2C2=CC=C(Cl)C(F)=C2)C[C@H]1C(=O)[O-]	REAL300004328587	1	53	0.0	-72.80	407.58	9.58	-63.22
C[N@@H+]1CCC(CNC(=O)[C@H]2[C@@H](C(=O)[O-])C2(C)C)C1C1=CC=C(Cl)C(F)=C1	REAL300004328588	0	50	0.0	-82.30	398.77	9.97	-72.33
C[N@H+]1CCC(CNC(=O)[C@H]2[C@@H](C(=O)[O-])C2(C)C)C1C1=CC=C(Cl)C(F)=C1	REAL300004328588	1	50	0.0	-84.87	385.11	9.10	-75.77
O=C(C[N@H+]1CCCC(C(=O)[O-])C1)NCC1(N2CCOCC2)CCCOC1	REAL300004328737	0	57	0.0	-48.60	395.25	4.20	-44.40
O=C(C[N@@H+]1CCCC(C(=O)[O-])C1)NCC1(N2CCOCC2)CCCOC1	REAL300004328737	1	57	0.0	-47.18	394.59	3.63	-43.55
O=C([O-])COC1=CC=CC(C(=O)NCC2=CC=C3C[NH2+]CC3=C2)=C1	REAL300004328809	0	42	0.0	-91.77	349.92	6.78	-84.99
O=C([O-])C1=CC=C(C(=O)NCC2=CC=C3C[NH2+]CC3=C2)S1	REAL300004328810	0	35	0.0	-76.57	313.14	5.67	-70.90
CC(SC1=CC=CC=C1C(=O)NCC1=CC=C2C[NH2+]CC2=C1)C(=O)[O-]	REAL300004328811	0	45	0.0	-93.71	371.59	8.26	-85.45
CCOC1=CC(C(=O)NCC2=CC=C3C[NH2+]CC3=C2)=CC=C1OCC(=O)[O-]	REAL300004328812	0	49	0.0	-88.03	400.91	7.46	-80.57
O=C([O-])C1=CC=C(CCC(=O)NCC2=CC=C3C[NH2+]CC3=C2)C=C1	REAL300004328813	0	44	0.0	-87.77	364.91	8.00	-79.77
O=C(C=CC1=CC=C(C(=O)[O-])C=C1)NCC1=CC=C2C[NH2+]CC2=C1	REAL300004328814	0	42	0.0	-87.36	353.36	7.69	-79.67
O=C([O-])C1=CC=C(S(=O)(=O)NCC(=O)NCC2=CC=C3C[NH2+]CC3=C2)C=C1	REAL300004328815	0	46	0.0	-84.46	397.57	2.89	-81.57
O=C([O-])C1=CC(C(=O)NCC2=CC=C3C[NH2+]CC3=C2)=CC([N+](=O)[O-])=C1	REAL300004328816	0	40	0.0	-83.38	347.00	7.16	-76.22
O=C([O-])C1=CC(C(=O)NCC2=CC=C3C[NH2+]CC3=C2)=CC([N+](=O)[O-])=C1	REAL300004328817	0	40	0.0	-83.38	347.00	7.16	-76.22
CC1=C(C(=O)[O-])C=NN1C1=CC=C(C(=O)NCC2=CC=C3C[NH2+]CC3=C2)C=C1	REAL300004328818	0	48	0.0	-87.76	393.84	8.07	-79.69
O=C([O-])C1=NN(C2=CC=CC=C2)C(C(=O)NCC2=CC=C3C[NH2+]CC3=C2)=C1	REAL300004328819	0	45	0.0	-84.63	376.96	7.52	-77.11
O=C([O-])C1=CC=CC=C1CCC(=O)NCC1=CC=C2C[NH2+]CC2=C1	REAL300004328820	0	44	0.0	-86.83	356.36	7.73	-79.10
CC1=CC(C(=O)NCC2=CC=C3C[NH2+]CC3=C2)=CC(C)=C1OCC(=O)[O-]	REAL300004328821	0	48	0.0	-85.10	393.94	8.34	-76.76
O=C([O-])C1=CC(CC(=O)NCC2=CC=C3C[NH2+]CC3=C2)=CC=C1	REAL300004328822	0	41	0.0	-95.94	343.52	7.18	-88.76
O=C([O-])C1CCCC(C(=O)NCC2=CC=C3C[NH2+]CC3=C2)C1	REAL300004328823	0	44	0.0	-94.75	338.44	6.58	-88.17
O=C([O-])C1=CC=C(C(=O)NCC2=CC=C3C[NH2+]CC3=C2)C(F)=C1	REAL300004328824	0	38	0.0	-83.38	323.37	6.58	-76.80
O=C([O-])[C@H]1CC[C@H](C(=O)NCC2=CC=C3C[NH2+]CC3=C2)CC1	REAL300004328825	0	44	0.0	-83.66	344.96	6.74	-76.92
O=C([O-])C1CCC(C(=O)NCC2=CC=C3C[NH2+]CC3=C2)CC1	REAL300004328826	0	44	0.0	-93.03	337.15	6.57	-86.46
O=C([O-])C1=CC=C(CC(=O)NCC2=CC=C3C[NH2+]CC3=C2)C=C1	REAL300004328827	0	41	0.0	-95.78	343.51	7.19	-88.59
O=C([O-])C1=CN(CC(=O)NCC2=CC=C3C[NH2+]CC3=C2)N=N1	REAL300004328828	0	37	0.0	-97.47	320.66	3.16	-94.31
CC1=NC(C(=O)NCC2=CC=C3C[NH2+]CC3=C2)=CC=C1C(=O)[O-]	REAL300004328829	0	40	0.0	-75.05	332.52	5.29	-69.76
O=C([O-])C1=CC(Br)=CC(C(=O)NCC2=CC=C3C[NH2+]CC3=C2)=C1	REAL300004328830	0	38	0.0	-86.72	340.13	7.11	-79.61
O=C([O-])CC1=CC=CC(C(=O)NCC2=CC=C3C[NH2+]CC3=C2)=C1	REAL300004328831	0	41	0.0	-89.81	341.03	7.27	-82.54
O=C([O-])C1=CC=CC=C1C1=CC=CC=C1C(=O)NCC1=CC=C2C[NH2+]CC2=C1	REAL300004328832	0	48	0.0	-94.07	385.01	9.84	-84.23
O=C([O-])CC1=C(C(=O)NCC2=CC=C3C[NH2+]CC3=C2)C=CO1	REAL300004328833	0	38	0.0	-91.91	321.29	5.41	-86.50
O=C([O-])C1CCC(CC(=O)NCC2=CC=C3C[NH2+]CC3=C2)CC1	REAL300004328834	0	47	0.0	-90.82	363.64	7.44	-83.38
O=C([O-])C12CCC(C(=O)NCC3=CC=C4C[NH2+]CC4=C3)(CC1)C2	REAL300004328835	0	45	0.0	-91.70	352.81	6.90	-84.80
O=C([O-])C12CCC(C(=O)NCC3=CC=C4C[NH2+]CC4=C3)(CC1)CC2	REAL300004328836	0	48	0.0	-84.41	362.41	7.41	-77.00
O=C([O-])C1=C2N=CC=C(C(=O)NCC3=CC=C4C[NH2+]CC4=C3)N2N=C1	REAL300004328837	0	40	0.0	-85.11	340.71	5.81	-79.30
O=C([O-])CC1=C(C(=O)NCC2=CC=C3C[NH2+]CC3=C2)NC2=CC=CC=C21	REAL300004328838	0	45	0.0	-95.06	370.99	7.21	-87.85
O=C([O-])C1=CC=C2CCCC(CC(=O)NCC3=CC=C4C[NH2+]CC4=C3)C2=C1	REAL300004328839	0	51	0.0	-82.05	397.75	9.41	-72.64
CC1=C(C(=O)NCC2=CC=C3C[NH2+]CC3=C2)C=C(C(=O)[O-])O1	REAL300004328840	0	38	0.0	-77.02	321.98	5.66	-71.36
CC1=C(C(=O)[O-])OC(C(=O)NCC2=CC=C3C[NH2+]CC3=C2)=C1	REAL300004328841	0	38	0.0	-73.40	323.20	5.48	-67.92
O=C([O-])C1=CN(CC(=O)NCC2=CC=C3C[NH2+]CC3=C2)N=C1	REAL300004328842	0	38	0.0	-93.91	325.59	4.65	-89.26
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CC(C)NS(=O)(=O)N1CCN(C(=O)C[N@@H+]2CCCC(C(=O)[O-])C2)CC1	REAL300004329440	0	53	0.0	-54.71	404.47	4.25	-50.46
CC(C)NS(=O)(=O)N1CCN(C(=O)C[N@H+]2CCCC(C(=O)[O-])C2)CC1	REAL300004329440	1	53	0.0	-54.79	396.64	4.12	-50.67
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CN(CC1(O)CCCCCC1)C(=O)C[N@@H+]1CCCC(C(=O)[O-])C1	REAL300004329684	0	53	0.0	-47.83	359.19	7.57	-40.26
CN(CC1(O)CCCCCC1)C(=O)C[N@H+]1CCCC(C(=O)[O-])C1	REAL300004329684	1	53	0.0	-48.39	365.50	7.55	-40.84
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CCC1(CO)CCCN(C(=O)C[N@@H+]2CCCC(C(=O)[O-])C2)C1	REAL300004329874	0	50	0.0	-47.44	348.64	6.19	-41.25
CCC1(CO)CCCN(C(=O)C[N@H+]2CCCC(C(=O)[O-])C2)C1	REAL300004329874	1	50	0.0	-44.94	347.28	5.68	-39.26
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CC1(C)CN(C(=O)C[N@@H+]2CCCC(C(=O)[O-])C2)CC2=CC=CC=C2O1	REAL300004330064	0	51	0.0	-48.50	377.49	10.24	-38.26
CC1(C)CN(C(=O)C[N@H+]2CCCC(C(=O)[O-])C2)CC2=CC=CC=C2O1	REAL300004330064	1	51	0.0	-49.27	377.81	10.19	-39.08
CC(C)[N@H+](C)C[C@@H](C)NC(=O)C1=CC=CC(OCC(=O)[O-])=C1	REAL300004330116	0	46	0.0	-80.12	353.40	8.68	-71.44
CC(C)[N@@H+](C)C[C@@H](C)NC(=O)C1=CC=CC(OCC(=O)[O-])=C1	REAL300004330116	1	46	0.0	-80.05	357.21	8.15	-71.90
CC(C)[N@@H+](C)C[C@@H](C)NC(=O)C1=CC=CC=C1SCC1=C(C(=O)[O-])C=CO1	REAL300004330117	0	53	0.0	-84.11	422.42	10.90	-73.21
CC(C)[N@H+](C)C[C@@H](C)NC(=O)C1=CC=CC=C1SCC1=C(C(=O)[O-])C=CO1	REAL300004330117	1	53	0.0	-84.35	418.60	11.43	-72.92
CC(C)[N@H+](C)C[C@@H](C)NC(=O)C1=CC=CC=C1SC(C)C(=O)[O-]	REAL300004330118	0	49	0.0	-79.16	374.92	10.16	-69.00
CC(C)[N@@H+](C)C[C@@H](C)NC(=O)C1=CC=CC=C1SC(C)C(=O)[O-]	REAL300004330118	1	49	0.0	-80.31	378.70	9.64	-70.67
CCOC1=CC(C(=O)N[C@H](C)C[N@H+](C)C(C)C)=CC=C1OCC(=O)[O-]	REAL300004330119	0	53	0.0	-78.71	408.21	8.82	-69.89
CCOC1=CC(C(=O)N[C@H](C)C[N@@H+](C)C(C)C)=CC=C1OCC(=O)[O-]	REAL300004330119	1	53	0.0	-78.61	404.42	9.37	-69.24
CC(C)[N@H+](C)C[C@@H](C)NC(=O)CCC1=CC=C(C(=O)[O-])C=C1	REAL300004330120	0	48	0.0	-77.86	368.29	9.90	-67.96
CC(C)[N@@H+](C)C[C@@H](C)NC(=O)CCC1=CC=C(C(=O)[O-])C=C1	REAL300004330120	1	48	0.0	-77.41	372.21	9.34	-68.07
CC(C)[N@H+](C)C[C@@H](C)NC(=O)C=CC1=CC=C(C(=O)[O-])C=C1	REAL300004330121	0	46	0.0	-77.53	356.84	9.60	-67.93
CC(C)[N@@H+](C)C[C@@H](C)NC(=O)C=CC1=CC=C(C(=O)[O-])C=C1	REAL300004330121	1	46	0.0	-77.35	360.66	9.06	-68.29
CC(C)[N@H+](C)C[C@@H](C)NC(=O)CNS(=O)(=O)C1=CC=C(C(=O)[O-])C=C1	REAL300004330122	0	50	0.0	-74.12	401.05	4.79	-69.33
CC(C)[N@@H+](C)C[C@@H](C)NC(=O)CNS(=O)(=O)C1=CC=C(C(=O)[O-])C=C1	REAL300004330122	1	50	0.0	-74.18	404.86	4.25	-69.93
CC(C)[N@H+](C)C[C@@H](C)NC(=O)C1=CC(C(=O)[O-])=CC([N+](=O)[O-])=C1	REAL300004330123	0	44	0.0	-57.63	350.49	9.07	-48.56
CC(C)[N@@H+](C)C[C@@H](C)NC(=O)C1=CC(C(=O)[O-])=CC([N+](=O)[O-])=C1	REAL300004330123	1	44	0.0	-58.40	354.30	8.54	-49.86
CC(C)[N@H+](C)C[C@@H](C)NC(=O)C1=CC(C(=O)[O-])=CC([N+](=O)[O-])=C1	REAL300004330124	0	44	0.0	-57.63	350.49	9.07	-48.56
CC(C)[N@@H+](C)C[C@@H](C)NC(=O)C1=CC(C(=O)[O-])=CC([N+](=O)[O-])=C1	REAL300004330124	1	44	0.0	-58.40	354.30	8.54	-49.86
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CC1=C(C(=O)[O-])C=NN1C1=CC=C(C(=O)N[C@H](C)C[N@@H+](C)C(C)C)C=C1	REAL300004330125	1	52	0.0	-80.15	397.32	9.97	-70.18
CC(C)[N@@H+](C)C[C@@H](C)NC(=O)C1=CC(C(=O)[O-])=NN1C1=CC=CC=C1	REAL300004330126	0	49	0.0	-73.18	384.20	8.90	-64.28
CC(C)[N@H+](C)C[C@@H](C)NC(=O)C1=CC(C(=O)[O-])=NN1C1=CC=CC=C1	REAL300004330126	1	49	0.0	-79.22	379.73	9.87	-69.35
CC(C)[N@H+](C)C[C@@H](C)NC(=O)CCC1=CC=CC=C1C(=O)[O-]	REAL300004330127	0	48	0.0	-59.02	359.27	9.63	-49.39
CC(C)[N@@H+](C)C[C@@H](C)NC(=O)CCC1=CC=CC=C1C(=O)[O-]	REAL300004330127	1	48	0.0	-59.23	363.25	9.09	-50.14
CC1=CC(C(=O)N[C@H](C)C[N@@H+](C)C(C)C)=CC(C)=C1OCC(=O)[O-]	REAL300004330128	0	52	0.0	-75.93	395.09	10.14	-65.79
CC1=CC(C(=O)N[C@H](C)C[N@H+](C)C(C)C)=CC(C)=C1OCC(=O)[O-]	REAL300004330128	1	52	0.0	-75.97	398.92	9.61	-66.36
CC(C)[N@H+](C)C[C@@H](C)NC(=O)C1=CC(Br)=CC(C(=O)[O-])=C1	REAL300004330129	0	42	0.0	-75.26	343.61	9.00	-66.26
CC(C)[N@@H+](C)C[C@@H](C)NC(=O)C1=CC(Br)=CC(C(=O)[O-])=C1	REAL300004330129	1	42	0.0	-75.33	347.42	8.47	-66.86
CC(C)[N@H+](C)C[C@@H](C)NC(=O)C1=CC=CC=C1C1=CC=CC=C1C(=O)[O-]	REAL300004330130	0	52	0.0	-71.10	388.38	11.76	-59.34
CC(C)[N@@H+](C)C[C@@H](C)NC(=O)C1=CC=CC=C1C1=CC=CC=C1C(=O)[O-]	REAL300004330130	1	52	0.0	-71.04	392.19	11.24	-59.80
CC(C)[N@H+](C)C[C@@H](C)NC(=O)C12CCC(C(=O)[O-])(CC1)CC2	REAL300004330131	0	52	0.0	-76.15	362.66	9.16	-66.99
CC(C)[N@@H+](C)C[C@@H](C)NC(=O)C12CCC(C(=O)[O-])(CC1)CC2	REAL300004330131	1	52	0.0	-75.98	369.71	8.75	-67.23
CC(C)[N@@H+](C)C[C@@H](C)NC(=O)C1=CC=NC2=C(C(=O)[O-])C=NN21	REAL300004330132	0	44	0.0	-71.10	348.00	7.17	-63.93
CC(C)[N@H+](C)C[C@@H](C)NC(=O)C1=CC=NC2=C(C(=O)[O-])C=NN21	REAL300004330132	1	44	0.0	-70.34	344.15	7.72	-62.62
CC(C)[N@H+](C)C[C@@H](C)NC(=O)C1=C(CC(=O)[O-])C2=CC=CC=C2N1	REAL300004330133	0	49	0.0	-80.35	374.46	9.11	-71.24
CC(C)[N@@H+](C)C[C@@H](C)NC(=O)C1=C(CC(=O)[O-])C2=CC=CC=C2N1	REAL300004330133	1	49	0.0	-75.64	378.27	8.58	-67.06
CC(C)[N@@H+](C)C[C@@H](C)NC(=O)CC1CCCC2=CC=C(C(=O)[O-])C=C21	REAL300004330134	0	55	0.0	-66.83	405.04	10.75	-56.08
CC(C)[N@H+](C)C[C@@H](C)NC(=O)CC1CCCC2=CC=C(C(=O)[O-])C=C21	REAL300004330134	1	55	0.0	-71.42	400.87	11.32	-60.10
CC(C)[N@H+](C)C[C@@H](C)NC(=O)C1=CC=C(OCC(=O)[O-])C=C1	REAL300004330135	0	46	0.0	-72.95	353.32	8.69	-64.26
CC(C)[N@@H+](C)C[C@@H](C)NC(=O)C1=CC=C(OCC(=O)[O-])C=C1	REAL300004330135	1	46	0.0	-73.04	357.14	8.15	-64.89
CC(C)[N@@H+](C)C[C@@H](C)NC(=O)C1CC(C(=O)[O-])=NN1C1=CC=CC=C1	REAL300004330136	0	51	0.0	-86.30	394.46	8.43	-77.87
CC(C)[N@H+](C)C[C@@H](C)NC(=O)C1CC(C(=O)[O-])=NN1C1=CC=CC=C1	REAL300004330136	1	51	0.0	-86.95	388.72	8.90	-78.05
CC(C)[N@H+](C)C[C@@H](C)NC(=O)C1=CC=C(C=CC(=O)[O-])C=C1	REAL300004330137	0	46	0.0	-74.95	354.40	9.68	-65.27
CC(C)[N@@H+](C)C[C@@H](C)NC(=O)C1=CC=C(C=CC(=O)[O-])C=C1	REAL300004330137	1	46	0.0	-74.92	358.21	9.15	-65.77
CC(C)[N@H+](C)C[C@@H](C)NC(=O)C1=CC=CC=C1CCC(=O)[O-]	REAL300004330138	0	48	0.0	-76.85	356.98	9.94	-66.91
CC(C)[N@@H+](C)C[C@@H](C)NC(=O)C1=CC=CC=C1CCC(=O)[O-]	REAL300004330138	1	48	0.0	-77.37	361.53	9.41	-67.96
CC(C)[N@@H+](C)C[C@@H](C)NC(=O)COCC1=C(C(=O)[O-])N=CO1	REAL300004330139	0	45	0.0	-82.84	358.92	3.61	-79.23
CC(C)[N@H+](C)C[C@@H](C)NC(=O)COCC1=C(C(=O)[O-])N=CO1	REAL300004330139	1	45	0.0	-83.15	355.11	4.14	-79.01
CC(C)[N@@H+](C)C[C@@H](C)NC(=O)CCCN1C=CC(C(=O)[O-])=N1	REAL300004330140	0	48	0.0	-90.21	375.82	7.40	-82.81
CC(C)[N@H+](C)C[C@@H](C)NC(=O)CCCN1C=CC(C(=O)[O-])=N1	REAL300004330140	1	48	0.0	-90.31	371.99	7.93	-82.38
CC(C)[N@@H+](C)C[C@@H](C)NC(=O)[C@H]1CC[C@@H](CCC(=O)[O-])O1	REAL300004330141	0	49	0.0	-80.94	369.70	7.78	-73.16
CC(C)[N@H+](C)C[C@@H](C)NC(=O)[C@H]1CC[C@@H](CCC(=O)[O-])O1	REAL300004330141	1	49	0.0	-82.27	361.70	8.22	-74.05
CC(C)[N@@H+](C)C[C@@H](C)NC(=O)CC[C@@H]1C[C@H](C(=O)[O-])CO1	REAL300004330142	0	49	0.0	-71.05	368.94	6.67	-64.38
CC(C)[N@H+](C)C[C@@H](C)NC(=O)CC[C@@H]1C[C@H](C(=O)[O-])CO1	REAL300004330142	1	49	0.0	-70.95	365.13	7.20	-63.75
CC(C)[N@@H+](C)C[C@@H](C)NC(=O)[C@@H]1C2C=CC(CC2)[C@@H]1C(=O)[O-]	REAL300004330143	0	50	0.0	-44.66	356.62	9.12	-35.54
CC(C)[N@H+](C)C[C@@H](C)NC(=O)[C@@H]1C2C=CC(CC2)[C@@H]1C(=O)[O-]	REAL300004330143	1	50	0.0	-58.52	344.99	9.20	-49.32
CC(C)[N@@H+](C)C[C@@H](C)NC(=O)C1(C(=O)[O-])CC1C1=CC=CC=C1	REAL300004330144	0	49	0.0	-43.33	369.85	9.69	-33.64
CC(C)[N@H+](C)C[C@@H](C)NC(=O)C1(C(=O)[O-])CC1C1=CC=CC=C1	REAL300004330144	1	49	0.0	-54.10	369.14	9.31	-44.79
CC(C)[N@H+](C)C[C@@H](C)NC(=O)C1=C(CC(=O)[O-])C2=CC=CC=C2N1	REAL300004330145	0	49	0.0	-80.35	374.46	9.11	-71.24
CC(C)[N@@H+](C)C[C@@H](C)NC(=O)C1=C(CC(=O)[O-])C2=CC=CC=C2N1	REAL300004330145	1	49	0.0	-75.64	378.27	8.58	-67.06
CC(C)[N@@H+](C)C[C@@H](C)NC(=O)CN1C=C(C(=O)[O-])C2=CC=CC=C21	REAL300004330146	0	49	0.0	-90.71	384.16	9.99	-80.72
CC(C)[N@H+](C)C[C@@H](C)NC(=O)CN1C=C(C(=O)[O-])C2=CC=CC=C21	REAL300004330146	1	49	0.0	-91.15	380.37	10.53	-80.62
CC(C)[N@H+](C)C[C@@H](C)NC(=O)C1=CC=C(C(=O)[O-])C=C1Cl	REAL300004330147	0	42	0.0	-71.94	334.80	8.91	-63.03
CC(C)[N@@H+](C)C[C@@H](C)NC(=O)C1=CC=C(C(=O)[O-])C=C1Cl	REAL300004330147	1	42	0.0	-72.08	338.62	8.37	-63.71
COC1=CC(C(=O)[O-])=NC(C(=O)N[C@H](C)C[N@H+](C)C(C)C)=C1	REAL300004330148	0	45	0.0	-53.67	353.98	5.45	-48.22
COC1=CC(C(=O)[O-])=NC(C(=O)N[C@H](C)C[N@@H+](C)C(C)C)=C1	REAL300004330148	1	45	0.0	-52.42	350.17	6.00	-46.42
CC(C)[N@H+](C)C[C@@H](C)NC(=O)C1=CC=C(CCC(=O)[O-])C=C1	REAL300004330149	0	48	0.0	-72.62	365.89	9.98	-62.64
CC(C)[N@@H+](C)C[C@@H](C)NC(=O)C1=CC=C(CCC(=O)[O-])C=C1	REAL300004330149	1	48	0.0	-72.58	369.72	9.44	-63.14
CC(C)[N@H+](C)C[C@@H](C)NC(=O)C1CC2(C1)C(C(=O)[O-])C2(F)F	REAL300004330150	0	46	0.0	-69.44	356.41	8.90	-60.54
CC(C)[N@@H+](C)C[C@@H](C)NC(=O)C1CC2(C1)C(C(=O)[O-])C2(F)F	REAL300004330150	1	46	0.0	-69.67	360.21	8.37	-61.30
CC(C)[N@H+](C)C[C@@H](C)NC(=O)C1=CC2=C(SC(C(=O)[O-])=C2)S1	REAL300004330151	0	42	0.0	-74.14	352.13	8.99	-65.15
CC(C)[N@@H+](C)C[C@@H](C)NC(=O)C1=CC2=C(SC(C(=O)[O-])=C2)S1	REAL300004330151	1	42	0.0	-74.07	355.95	8.45	-65.62
COC1=CC(C(=O)[O-])=C(Cl)C(C(=O)N[C@H](C)C[N@H+](C)C(C)C)=C1	REAL300004330152	0	46	0.0	-75.50	363.85	7.54	-67.96
COC1=CC(C(=O)[O-])=C(Cl)C(C(=O)N[C@H](C)C[N@@H+](C)C(C)C)=C1	REAL300004330152	1	46	0.0	-75.47	360.03	8.08	-67.39
CC1=C(C(=O)[O-])C=CC(F)=C1C(=O)N[C@H](C)C[N@@H+](C)C(C)C	REAL300004330153	0	45	0.0	-61.19	341.18	8.56	-52.63
CC1=C(C(=O)[O-])C=CC(F)=C1C(=O)N[C@H](C)C[N@H+](C)C(C)C	REAL300004330153	1	45	0.0	-60.42	350.09	8.16	-52.26
CC(C)[N@@H+](C)C[C@@H](C)NC(=O)C1=CC2=C(C(=O)[O-])C=CC=C2S1	REAL300004330154	0	45	0.0	-79.82	361.30	9.15	-70.67
CC(C)[N@H+](C)C[C@@H](C)NC(=O)C1=CC2=C(C(=O)[O-])C=CC=C2S1	REAL300004330154	1	45	0.0	-79.90	357.49	9.68	-70.22
CC(C)[N@H+](C)C[C@@H](C)NC(=O)CCC1=CC=CN=C1C(=O)[O-]	REAL300004330155	0	47	0.0	-65.17	355.82	7.89	-57.28
CC(C)[N@@H+](C)C[C@@H](C)NC(=O)CCC1=CC=CN=C1C(=O)[O-]	REAL300004330155	1	47	0.0	-65.15	359.74	7.31	-57.84
CC(C)[N@H+](C)C[C@@H](C)NC(=O)/C=C/C1=CC=C(C(=O)[O-])C=C1	REAL300004330156	0	46	0.0	-77.52	356.84	9.60	-67.92
CC(C)[N@@H+](C)C[C@@H](C)NC(=O)/C=C/C1=CC=C(C(=O)[O-])C=C1	REAL300004330156	1	46	0.0	-77.39	360.65	9.06	-68.33
CC(C)[N@@H+](C)C[C@@H](C)NC(=O)C1=CC2=C(N1)C(C(=O)[O-])=CS2	REAL300004330157	0	43	0.0	-61.09	351.30	6.87	-54.22
CC(C)[N@H+](C)C[C@@H](C)NC(=O)C1=CC2=C(N1)C(C(=O)[O-])=CS2	REAL300004330157	1	43	0.0	-60.31	347.58	7.43	-52.88
CC(C)[N@@H+](C)C[C@@H](C)NC(=O)C1=CC2=C(C=C(C(=O)[O-])S2)N1	REAL300004330158	0	43	0.0	-74.90	351.49	7.01	-67.89
CC(C)[N@H+](C)C[C@@H](C)NC(=O)C1=CC2=C(C=C(C(=O)[O-])S2)N1	REAL300004330158	1	43	0.0	-74.86	347.68	7.56	-67.30
CC(C)[N@@H+](C)C[C@@H](C)NC(=O)C1=CC2=C(N1)C(C(=O)[O-])=CO2	REAL300004330159	0	43	0.0	-63.28	342.66	6.02	-57.26
CC(C)[N@H+](C)C[C@@H](C)NC(=O)C1=CC2=C(N1)C(C(=O)[O-])=CO2	REAL300004330159	1	43	0.0	-62.52	338.85	6.55	-55.97
CC(C)[N@@H+](C)C[C@@H](C)NC(=O)C=CC1=CC=C(C(=O)[O-])N=C1	REAL300004330160	0	45	0.0	-78.46	356.43	7.28	-71.18
CC(C)[N@H+](C)C[C@@H](C)NC(=O)C=CC1=CC=C(C(=O)[O-])N=C1	REAL300004330160	1	45	0.0	-78.84	352.51	7.83	-71.01
CC(C)[N@H+](C)C[C@@H](C)NC(=O)C1=CC=CC2=C(C(=O)[O-])C=CC=C12	REAL300004330161	0	48	0.0	-81.95	358.15	10.49	-71.46
CC(C)[N@@H+](C)C[C@@H](C)NC(=O)C1=CC=CC2=C(C(=O)[O-])C=CC=C12	REAL300004330161	1	48	0.0	-81.20	362.14	9.95	-71.25
CC1=CC(C(=O)[O-])=CC=C1CC(=O)N[C@H](C)C[N@@H+](C)C(C)C	REAL300004330162	0	48	0.0	-87.01	363.71	9.53	-77.48
CC1=CC(C(=O)[O-])=CC=C1CC(=O)N[C@H](C)C[N@H+](C)C(C)C	REAL300004330162	1	48	0.0	-86.42	367.51	9.00	-77.42
CC(C)[N@H+](C)C[C@@H](C)NC(=O)CC1=CC=C(C(=O)[O-])C(F)=C1	REAL300004330163	0	45	0.0	-89.21	351.54	9.10	-80.11
CC(C)[N@@H+](C)C[C@@H](C)NC(=O)CC1=CC=C(C(=O)[O-])C(F)=C1	REAL300004330163	1	45	0.0	-87.72	355.35	8.56	-79.16
CC(C)[N@H+](C)C[C@@H](C)NC(=O)C1=C2CCCCC2=C(C(=O)[O-])S1	REAL300004330164	0	49	0.0	-63.92	371.32	9.94	-53.98
CC(C)[N@@H+](C)C[C@@H](C)NC(=O)C1=C2CCCCC2=C(C(=O)[O-])S1	REAL300004330164	1	49	0.0	-64.45	375.13	9.40	-55.05
CC(C)[N@H+](C)C[C@@H](C)NC(=O)C12CCC(C(=O)[O-])(CC1)CC2	REAL300004330165	0	52	0.0	-76.15	362.66	9.16	-66.99
CC(C)[N@@H+](C)C[C@@H](C)NC(=O)C12CCC(C(=O)[O-])(CC1)CC2	REAL300004330165	1	52	0.0	-75.98	369.71	8.75	-67.23
CCCC[N@H+](C)C[C@@H](C)NC(=O)C1=CC=CC(OCC(=O)[O-])=C1	REAL300004330166	0	49	0.0	-84.37	383.62	9.17	-75.20
CCCC[N@@H+](C)C[C@@H](C)NC(=O)C1=CC=CC(OCC(=O)[O-])=C1	REAL300004330166	1	49	0.0	-83.78	383.53	9.13	-74.65
CCCC[N@H+](C)C[C@@H](C)NC(=O)C1=CC=CC=C1SC(C)C(=O)[O-]	REAL300004330167	0	52	0.0	-83.57	405.43	10.67	-72.90
CCCC[N@@H+](C)C[C@@H](C)NC(=O)C1=CC=CC=C1SC(C)C(=O)[O-]	REAL300004330167	1	52	0.0	-83.01	405.19	10.63	-72.38
CCCC[N@H+](C)C[C@@H](C)NC(=O)C1=CC=C(OCC(=O)[O-])C(OCC)=C1	REAL300004330168	0	56	0.0	-82.24	434.63	9.85	-72.39
CCCC[N@@H+](C)C[C@@H](C)NC(=O)C1=CC=C(OCC(=O)[O-])C(OCC)=C1	REAL300004330168	1	56	0.0	-82.16	434.51	9.83	-72.33
CCCC[N@H+](C)C[C@@H](C)NC(=O)CCC1=CC=C(C(=O)[O-])C=C1	REAL300004330169	0	51	0.0	-80.55	398.58	10.38	-70.17
CCCC[N@@H+](C)C[C@@H](C)NC(=O)CCC1=CC=C(C(=O)[O-])C=C1	REAL300004330169	1	51	0.0	-80.62	398.51	10.35	-70.27
CCCC[N@H+](C)C[C@@H](C)NC(=O)C=CC1=CC=C(C(=O)[O-])C=C1	REAL300004330170	0	49	0.0	-80.80	387.06	10.08	-70.72
CCCC[N@@H+](C)C[C@@H](C)NC(=O)C=CC1=CC=C(C(=O)[O-])C=C1	REAL300004330170	1	49	0.0	-80.74	386.96	10.04	-70.70
CCCC[N@H+](C)C[C@@H](C)NC(=O)CNS(=O)(=O)C1=CC=C(C(=O)[O-])C=C1	REAL300004330171	0	53	0.0	-77.56	431.25	5.27	-72.29
CCCC[N@@H+](C)C[C@@H](C)NC(=O)CNS(=O)(=O)C1=CC=C(C(=O)[O-])C=C1	REAL300004330171	1	53	0.0	-77.75	431.17	5.25	-72.50
CCCC[N@H+](C)C[C@@H](C)NC(=O)C1=CC(C(=O)[O-])=CC([N+](=O)[O-])=C1	REAL300004330172	0	47	0.0	-61.06	380.70	9.56	-51.50
CCCC[N@@H+](C)C[C@@H](C)NC(=O)C1=CC(C(=O)[O-])=CC([N+](=O)[O-])=C1	REAL300004330172	1	47	0.0	-61.17	380.61	9.54	-51.63
CCCC[N@H+](C)C[C@@H](C)NC(=O)C1=CC(C(=O)[O-])=CC([N+](=O)[O-])=C1	REAL300004330173	0	47	0.0	-61.06	380.70	9.56	-51.50
CCCC[N@@H+](C)C[C@@H](C)NC(=O)C1=CC(C(=O)[O-])=CC([N+](=O)[O-])=C1	REAL300004330173	1	47	0.0	-61.17	380.61	9.54	-51.63
CCCC[N@H+](C)C[C@@H](C)NC(=O)C1=CC=C(N2N=CC(C(=O)[O-])=C2C)C=C1	REAL300004330174	0	55	0.0	-83.73	427.53	10.46	-73.27
CCCC[N@@H+](C)C[C@@H](C)NC(=O)C1=CC=C(N2N=CC(C(=O)[O-])=C2C)C=C1	REAL300004330174	1	55	0.0	-83.70	427.44	10.43	-73.27
CCCC[N@H+](C)C[C@@H](C)NC(=O)C1=CC(C(=O)[O-])=NN1C1=CC=CC=C1	REAL300004330175	0	52	0.0	-73.80	410.85	9.91	-63.89
CCCC[N@@H+](C)C[C@@H](C)NC(=O)C1=CC(C(=O)[O-])=NN1C1=CC=CC=C1	REAL300004330175	1	52	0.0	-86.29	397.23	10.31	-75.98
CCCC[N@H+](C)C[C@@H](C)NC(=O)CCC1=CC=CC=C1C(=O)[O-]	REAL300004330176	0	51	0.0	-63.83	389.63	10.07	-53.76
CCCC[N@@H+](C)C[C@@H](C)NC(=O)CCC1=CC=CC=C1C(=O)[O-]	REAL300004330176	1	51	0.0	-72.46	389.87	10.08	-62.38
CCCC[N@H+](C)C[C@@H](C)NC(=O)C1=CC(C)=C(OCC(=O)[O-])C(C)=C1	REAL300004330177	0	55	0.0	-79.56	425.32	10.63	-68.93
CCCC[N@@H+](C)C[C@@H](C)NC(=O)C1=CC(C)=C(OCC(=O)[O-])C(C)=C1	REAL300004330177	1	55	0.0	-79.45	425.23	10.60	-68.85
CCCC[N@H+](C)C[C@@H](C)NC(=O)CC1=CC=CC(C(=O)[O-])=C1	REAL300004330178	0	48	0.0	-88.21	377.21	9.55	-78.66
CCCC[N@@H+](C)C[C@@H](C)NC(=O)CC1=CC=CC(C(=O)[O-])=C1	REAL300004330178	1	48	0.0	-88.03	377.12	9.52	-78.51
CCCC[N@H+](C)C[C@@H](C)NC(=O)C1=CC=C(C(=O)[O-])C=C1F	REAL300004330179	0	45	0.0	-77.70	357.06	8.96	-68.74
CCCC[N@@H+](C)C[C@@H](C)NC(=O)C1=CC=C(C(=O)[O-])C=C1F	REAL300004330179	1	45	0.0	-77.33	356.97	8.93	-68.40
CCCC[N@H+](C)C[C@@H](C)NC(=O)CC1=CC=C(C(=O)[O-])C=C1	REAL300004330180	0	48	0.0	-89.07	377.16	9.57	-79.50
CCCC[N@@H+](C)C[C@@H](C)NC(=O)CC1=CC=C(C(=O)[O-])C=C1	REAL300004330180	1	48	0.0	-88.60	377.11	9.53	-79.07
CCCC[N@H+](C)C[C@@H](C)NC(=O)C1=CC=C(C(=O)[O-])C(C)=N1	REAL300004330181	0	47	0.0	-65.11	365.68	7.63	-57.48
CCCC[N@@H+](C)C[C@@H](C)NC(=O)C1=CC=C(C(=O)[O-])C(C)=N1	REAL300004330181	1	47	0.0	-65.92	369.78	7.73	-58.19
CCCC[N@H+](C)C[C@@H](C)NC(=O)C1=CC(Br)=CC(C(=O)[O-])=C1	REAL300004330182	0	45	0.0	-79.67	373.83	9.50	-70.17
CCCC[N@@H+](C)C[C@@H](C)NC(=O)C1=CC(Br)=CC(C(=O)[O-])=C1	REAL300004330182	1	45	0.0	-78.99	373.73	9.46	-69.53
CCCC[N@H+](C)C[C@@H](C)NC(=O)C1=CC=CC(CC(=O)[O-])=C1	REAL300004330183	0	48	0.0	-80.79	374.67	9.66	-71.13
CCCC[N@@H+](C)C[C@@H](C)NC(=O)C1=CC=CC(CC(=O)[O-])=C1	REAL300004330183	1	48	0.0	-80.29	374.63	9.63	-70.66
CCCC[N@H+](C)C[C@@H](C)NC(=O)C1=CC=CC=C1C1=CC=CC=C1C(=O)[O-]	REAL300004330184	0	55	0.0	-74.82	418.59	12.28	-62.54
CCCC[N@@H+](C)C[C@@H](C)NC(=O)C1=CC=CC=C1C1=CC=CC=C1C(=O)[O-]	REAL300004330184	1	55	0.0	-74.12	418.49	12.22	-61.90
CCCC[N@H+](C)C[C@@H](C)NC(=O)C1=C(CC(=O)[O-])OC=C1C	REAL300004330185	0	48	0.0	-59.19	381.84	8.43	-50.76
CCCC[N@@H+](C)C[C@@H](C)NC(=O)C1=C(CC(=O)[O-])OC=C1C	REAL300004330185	1	48	0.0	-59.10	381.75	8.41	-50.69
CCCC[N@H+](C)C[C@@H](C)NC(=O)CC1CCC(C(=O)[O-])CC1	REAL300004330186	0	54	0.0	-82.75	397.33	9.82	-72.93
CCCC[N@@H+](C)C[C@@H](C)NC(=O)CC1CCC(C(=O)[O-])CC1	REAL300004330186	1	54	0.0	-65.61	388.91	9.53	-56.08
CCCC[N@H+](C)C[C@@H](C)NC(=O)C12CCC(C(=O)[O-])(CC1)C2	REAL300004330187	0	52	0.0	-85.89	386.29	9.25	-76.64
CCCC[N@@H+](C)C[C@@H](C)NC(=O)C12CCC(C(=O)[O-])(CC1)C2	REAL300004330187	1	52	0.0	-85.38	386.21	9.25	-76.13
CCCC[N@H+](C)C[C@@H](C)NC(=O)C12CCC(C(=O)[O-])(CC1)CC2	REAL300004330188	0	55	0.0	-79.63	396.10	9.79	-69.84
CCCC[N@@H+](C)C[C@@H](C)NC(=O)C12CCC(C(=O)[O-])(CC1)CC2	REAL300004330188	1	55	0.0	-79.36	396.01	9.75	-69.61
CCCC[N@H+](C)C[C@@H](C)NC(=O)C1=CC=NC2=C(C(=O)[O-])C=NN21	REAL300004330189	0	47	0.0	-73.34	374.40	8.20	-65.14
CCCC[N@@H+](C)C[C@@H](C)NC(=O)C1=CC=NC2=C(C(=O)[O-])C=NN21	REAL300004330189	1	47	0.0	-73.44	374.31	8.16	-65.28
CCCC[N@H+](C)C[C@@H](C)NC(=O)C1=C(CC(=O)[O-])C2=CC=CC=C2N1	REAL300004330190	0	52	0.0	-84.53	404.64	9.59	-74.94
CCCC[N@@H+](C)C[C@@H](C)NC(=O)C1=C(CC(=O)[O-])C2=CC=CC=C2N1	REAL300004330190	1	52	0.0	-83.78	404.59	9.58	-74.20
CCCC[N@H+](C)C[C@@H](C)NC(=O)CC1CCCC2=CC=C(C(=O)[O-])C=C21	REAL300004330191	0	58	0.0	-73.58	431.31	11.82	-61.76
CCCC[N@@H+](C)C[C@@H](C)NC(=O)CC1CCCC2=CC=C(C(=O)[O-])C=C21	REAL300004330191	1	58	0.0	-75.08	431.54	11.78	-63.30
CCCC[N@H+](C)C[C@@H](C)NC(=O)C1=CC=C(C=CC(=O)[O-])O1	REAL300004330192	0	46	0.0	-65.27	372.09	8.47	-56.80
CCCC[N@@H+](C)C[C@@H](C)NC(=O)C1=CC=C(C=CC(=O)[O-])O1	REAL300004330192	1	46	0.0	-65.51	371.99	8.45	-57.06
CCCC[N@H+](C)C[C@@H](C)NC(=O)C1(C(=O)[O-])CC2(CCC2)C1	REAL300004330193	0	52	0.0	-45.35	384.06	9.44	-35.91
CCCC[N@@H+](C)C[C@@H](C)NC(=O)C1(C(=O)[O-])CC2(CCC2)C1	REAL300004330193	1	52	0.0	-42.17	383.21	9.56	-32.61
CCCC[N@H+](C)C[C@@H](C)NC(=O)C1=CC=C(OCC(=O)[O-])C=C1	REAL300004330194	0	49	0.0	-76.79	383.54	9.18	-67.61
CCCC[N@@H+](C)C[C@@H](C)NC(=O)C1=CC=C(OCC(=O)[O-])C=C1	REAL300004330194	1	49	0.0	-76.54	383.45	9.15	-67.39
CCCC[N@H+](C)C[C@@H](C)NC(=O)C1CC(C(=O)[O-])=NN1C1=CC=CC=C1	REAL300004330195	0	54	0.0	-88.96	420.80	9.44	-79.52
CCCC[N@@H+](C)C[C@@H](C)NC(=O)C1CC(C(=O)[O-])=NN1C1=CC=CC=C1	REAL300004330195	1	54	0.0	-89.68	420.77	9.43	-80.25
CCCC[N@H+](C)C[C@@H](C)NC(=O)[C@H]1C[C@@H](C)[C@H](C(=O)[O-])O1	REAL300004330196	0	49	0.0	-84.35	374.92	8.39	-75.96
CCCC[N@@H+](C)C[C@@H](C)NC(=O)[C@H]1C[C@@H](C)[C@H](C(=O)[O-])O1	REAL300004330196	1	49	0.0	-83.79	374.80	8.37	-75.42
CCCC[N@H+](C)C[C@@H](C)NC(=O)C1=CC=C(CC(=O)[O-])C=C1	REAL300004330197	0	48	0.0	-74.07	374.72	9.67	-64.40
CCCC[N@@H+](C)C[C@@H](C)NC(=O)C1=CC=C(CC(=O)[O-])C=C1	REAL300004330197	1	48	0.0	-73.73	374.62	9.64	-64.09
CCCC[N@H+](C)C[C@@H](C)NC(=O)C1=CC=C(C=CC(=O)[O-])C=C1	REAL300004330198	0	49	0.0	-78.47	384.62	10.19	-68.28
CCCC[N@@H+](C)C[C@@H](C)NC(=O)C1=CC=C(C=CC(=O)[O-])C=C1	REAL300004330198	1	49	0.0	-78.40	384.52	10.14	-68.26
CCCC[N@H+](C)C[C@@H](C)NC(=O)C=CC1=CC(C(=O)[O-])=CO1	REAL300004330199	0	46	0.0	-76.72	371.61	8.34	-68.38
CCCC[N@@H+](C)C[C@@H](C)NC(=O)C=CC1=CC(C(=O)[O-])=CO1	REAL300004330199	1	46	0.0	-76.47	371.51	8.32	-68.15
CCCC[N@H+](C)C[C@@H](C)NC(=O)C1=CC=CC=C1CCC(=O)[O-]	REAL300004330200	0	51	0.0	-82.09	386.65	10.33	-71.76
CCCC[N@@H+](C)C[C@@H](C)NC(=O)C1=CC=CC=C1CCC(=O)[O-]	REAL300004330200	1	51	0.0	-81.01	387.41	10.41	-70.60
CCCC[N@H+](C)C[C@@H](C)NC(=O)COCC1=C(C(=O)[O-])N=CO1	REAL300004330201	0	48	0.0	-86.61	385.32	4.63	-81.98
CCCC[N@@H+](C)C[C@@H](C)NC(=O)COCC1=C(C(=O)[O-])N=CO1	REAL300004330201	1	48	0.0	-86.13	385.23	4.60	-81.53
CCCC[N@H+](C)C[C@@H](C)NC(=O)C=CC1=CC=C(C(=O)[O-])O1	REAL300004330202	0	46	0.0	-70.49	373.15	8.70	-61.79
CCCC[N@@H+](C)C[C@@H](C)NC(=O)C=CC1=CC=C(C(=O)[O-])O1	REAL300004330202	1	46	0.0	-70.45	373.05	8.66	-61.79
CCCC[N@H+](C)C[C@@H](C)NC(=O)C1=CC=C(C)C(C(=O)[O-])=C1	REAL300004330203	0	48	0.0	-87.43	368.14	9.35	-78.08
CCCC[N@@H+](C)C[C@@H](C)NC(=O)C1=CC=C(C)C(C(=O)[O-])=C1	REAL300004330203	1	48	0.0	-85.96	368.43	9.40	-76.56
CCCC[N@H+](C)C[C@@H](C)NC(=O)C1=CC(C(=O)[O-])=CN=C1C	REAL300004330204	0	47	0.0	-60.13	364.12	7.70	-52.43
CCCC[N@@H+](C)C[C@@H](C)NC(=O)C1=CC(C(=O)[O-])=CN=C1C	REAL300004330204	1	47	0.0	-60.42	363.90	7.73	-52.69
CCCC[N@H+](C)C[C@@H](C)NC(=O)CCCN1C=CC(C(=O)[O-])=N1	REAL300004330205	0	51	0.0	-94.59	402.22	8.42	-86.17
CCCC[N@@H+](C)C[C@@H](C)NC(=O)CCCN1C=CC(C(=O)[O-])=N1	REAL300004330205	1	51	0.0	-93.74	402.12	8.40	-85.34
CCCC[N@H+](C)C[C@@H](C)NC(=O)[C@H]1CC[C@@H](CCC(=O)[O-])O1	REAL300004330206	0	52	0.0	-85.31	396.07	8.82	-76.49
CCCC[N@@H+](C)C[C@@H](C)NC(=O)[C@H]1CC[C@@H](CCC(=O)[O-])O1	REAL300004330206	1	52	0.0	-84.53	396.01	8.78	-75.75
CCCC[N@H+](C)C[C@@H](C)NC(=O)CC[C@@H]1C[C@H](C(=O)[O-])CO1	REAL300004330207	0	52	0.0	-74.90	395.29	7.69	-67.21
CCCC[N@@H+](C)C[C@@H](C)NC(=O)CC[C@@H]1C[C@H](C(=O)[O-])CO1	REAL300004330207	1	52	0.0	-74.31	395.25	7.66	-66.65
CCCC[N@H+](C)C[C@@H](C)NC(=O)[C@@H]1C2C=CC(CC2)[C@@H]1C(=O)[O-]	REAL300004330208	0	53	0.0	-60.45	371.27	10.19	-50.26
CCCC[N@@H+](C)C[C@@H](C)NC(=O)[C@@H]1C2C=CC(CC2)[C@@H]1C(=O)[O-]	REAL300004330208	1	53	0.0	-56.57	375.91	10.21	-46.36
CCCC[N@H+](C)C[C@@H](C)NC(=O)CN1CCCC(C(=O)[O-])C1	REAL300004330209	1	53	0.0	-74.11	391.72	6.94	-67.17
CCCC[N@@H+](C)C[C@@H](C)NC(=O)CN1CCCC(C(=O)[O-])C1	REAL300004330209	1	53	0.0	-74.05	391.63	6.91	-67.14
CCCC[N@H+](C)C[C@@H](C)NC(=O)C1(C(=O)[O-])CC1C1=CC=CC=C1	REAL300004330210	0	52	0.0	-45.86	397.24	10.76	-35.10
CCCC[N@@H+](C)C[C@@H](C)NC(=O)C1(C(=O)[O-])CC1C1=CC=CC=C1	REAL300004330210	1	52	0.0	-43.81	394.44	10.89	-32.92
CCCC[N@H+](C)C[C@@H](C)NC(=O)C1=C(CC(=O)[O-])C2=CC=CC=C2N1	REAL300004330211	0	52	0.0	-84.53	404.64	9.59	-74.94
CCCC[N@@H+](C)C[C@@H](C)NC(=O)C1=C(CC(=O)[O-])C2=CC=CC=C2N1	REAL300004330211	1	52	0.0	-83.78	404.59	9.58	-74.20
CCCC[N@H+](C)C[C@@H](C)NC(=O)CN1C=C(C(=O)[O-])C2=CC=CC=C21	REAL300004330212	0	52	0.0	-95.36	410.57	11.01	-84.35
CCCC[N@@H+](C)C[C@@H](C)NC(=O)CN1C=C(C(=O)[O-])C2=CC=CC=C21	REAL300004330212	1	52	0.0	-94.35	410.47	10.99	-83.36
CCCC[N@H+](C)C[C@@H](C)NC(=O)C1=CC(C(=O)[O-])=CC=C1C	REAL300004330213	0	48	0.0	-60.71	368.17	9.54	-51.17
CCCC[N@@H+](C)C[C@@H](C)NC(=O)C1=CC(C(=O)[O-])=CC=C1C	REAL300004330213	1	48	0.0	-60.92	368.47	9.54	-51.38
CCCC[N@H+](C)C[C@@H](C)NC(=O)C1=CN=CC(C(=O)[O-])=C1C	REAL300004330214	0	47	0.0	-76.51	358.15	7.63	-68.88
CCCC[N@@H+](C)C[C@@H](C)NC(=O)C1=CN=CC(C(=O)[O-])=C1C	REAL300004330214	1	47	0.0	-76.15	358.12	7.63	-68.52
CCCC[N@H+](C)C[C@@H](C)NC(=O)C1=CC=C(C(=O)[O-])C=C1C	REAL300004330215	0	48	0.0	-76.76	368.70	9.49	-67.27
CCCC[N@@H+](C)C[C@@H](C)NC(=O)C1=CC=C(C(=O)[O-])C=C1C	REAL300004330215	1	48	0.0	-76.34	368.46	9.53	-66.81
CCCC[N@H+](C)C[C@@H](C)NC(=O)C1=CC=C(C(=O)[O-])C=C1Cl	REAL300004330216	0	45	0.0	-75.92	365.02	9.40	-66.52
CCCC[N@@H+](C)C[C@@H](C)NC(=O)C1=CC=C(C(=O)[O-])C=C1Cl	REAL300004330216	1	45	0.0	-75.68	364.93	9.36	-66.32
CCCC[N@H+](C)C[C@@H](C)NC(=O)C1CC2(CC(C(=O)[O-])C2)C1	REAL300004330217	0	52	0.0	-79.11	393.49	9.74	-69.37
CCCC[N@@H+](C)C[C@@H](C)NC(=O)C1CC2(CC(C(=O)[O-])C2)C1	REAL300004330217	1	52	0.0	-78.67	393.37	9.71	-68.96
CCCC[N@H+](C)C[C@@H](C)NC(=O)C1=CC(OC)=CC(C(=O)[O-])=N1	REAL300004330218	0	48	0.0	-55.57	380.39	6.48	-49.09
CCCC[N@@H+](C)C[C@@H](C)NC(=O)C1=CC(OC)=CC(C(=O)[O-])=N1	REAL300004330218	1	48	0.0	-55.64	380.29	6.45	-49.19
CCCC[N@H+](C)C[C@@H](C)NC(=O)C1=CC=C(CCC(=O)[O-])C=C1	REAL300004330219	0	51	0.0	-76.26	396.12	10.48	-65.78
CCCC[N@@H+](C)C[C@@H](C)NC(=O)C1=CC=C(CCC(=O)[O-])C=C1	REAL300004330219	1	51	0.0	-76.10	396.02	10.45	-65.65
CCCC[N@H+](C)C[C@@H](C)NC(=O)C1CC2(C1)C(C(=O)[O-])C2(F)F	REAL300004330220	0	49	0.0	-73.49	386.57	9.39	-64.10
CCCC[N@@H+](C)C[C@@H](C)NC(=O)C1CC2(C1)C(C(=O)[O-])C2(F)F	REAL300004330220	1	49	0.0	-73.01	386.52	9.36	-63.65
CCCC[N@H+](C)C[C@@H](C)NC(=O)C1=C(C)SC(C(=O)[O-])=C1	REAL300004330221	0	45	0.0	-62.27	361.79	8.73	-53.54
CCCC[N@@H+](C)C[C@@H](C)NC(=O)C1=C(C)SC(C(=O)[O-])=C1	REAL300004330221	1	45	0.0	-62.27	361.71	8.70	-53.57
CCCC[N@H+](C)C[C@@H](C)NC(=O)C1=CC2=C(SC(C(=O)[O-])=C2)S1	REAL300004330222	0	45	0.0	-77.76	382.35	9.46	-68.30
CCCC[N@@H+](C)C[C@@H](C)NC(=O)C1=CC2=C(SC(C(=O)[O-])=C2)S1	REAL300004330222	1	45	0.0	-77.47	382.25	9.44	-68.03
CCCC[N@H+](C)C[C@@H](C)NC(=O)C1=CC(OC)=CC(C(=O)[O-])=C1Cl	REAL300004330223	0	49	0.0	-79.86	390.20	8.58	-71.28
CCCC[N@@H+](C)C[C@@H](C)NC(=O)C1=CC(OC)=CC(C(=O)[O-])=C1Cl	REAL300004330223	1	49	0.0	-79.16	390.15	8.53	-70.63
CCCC[N@H+](C)C[C@@H](C)NC(=O)C1=C(F)C=CC(C(=O)[O-])=C1C	REAL300004330224	0	48	0.0	-63.80	376.66	9.17	-54.63
CCCC[N@@H+](C)C[C@@H](C)NC(=O)C1=C(F)C=CC(C(=O)[O-])=C1C	REAL300004330224	1	48	0.0	-63.60	376.40	9.17	-54.43
CCCC[N@H+](C)C[C@@H](C)NC(=O)C1=CC2=C(C(=O)[O-])C=CC=C2S1	REAL300004330225	0	48	0.0	-84.17	387.71	10.15	-74.02
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CCC[N@H+](CC)C[C@H](C)NC(=O)CC1=CC=CC(C(=O)[O-])=C1	REAL300004330253	0	48	0.0	-79.30	369.23	9.17	-70.13
CCC[N@@H+](CC)C[C@H](C)NC(=O)CC1=CC=CC(C(=O)[O-])=C1	REAL300004330253	1	48	0.0	-77.94	373.29	9.44	-68.50
CCC[N@H+](CC)C[C@H](C)NC(=O)C1=CC=C(C(=O)[O-])C=C1F	REAL300004330254	0	45	0.0	-74.87	349.08	8.57	-66.30
CCC[N@@H+](CC)C[C@H](C)NC(=O)C1=CC=C(C(=O)[O-])C=C1F	REAL300004330254	1	45	0.0	-74.82	353.06	8.87	-65.95
CCC[N@H+](CC)C[C@H](C)NC(=O)CC1=CC=C(C(=O)[O-])C=C1	REAL300004330255	0	48	0.0	-86.62	369.20	9.18	-77.44
CCC[N@@H+](CC)C[C@H](C)NC(=O)CC1=CC=C(C(=O)[O-])C=C1	REAL300004330255	1	48	0.0	-85.92	373.14	9.45	-76.47
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CCC[N@@H+](CC)C[C@H](C)NC(=O)C1=CC=C(C(=O)[O-])C(C)=N1	REAL300004330256	1	47	0.0	-62.43	362.58	7.60	-54.83
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CCC[N@H+](CC)C[C@H](C)NC(=O)C1=CC=CC(CC(=O)[O-])=C1	REAL300004330258	0	48	0.0	-75.35	371.09	9.55	-65.80
CCC[N@@H+](CC)C[C@H](C)NC(=O)C1=CC=CC(CC(=O)[O-])=C1	REAL300004330258	1	48	0.0	-74.41	371.10	9.57	-64.84
CCC[N@H+](CC)C[C@H](C)NC(=O)C1=CC=CC=C1C1=CC=CC=C1C(=O)[O-]	REAL300004330259	0	55	0.0	-60.99	414.97	12.16	-48.83
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CCC[N@H+](CC)C[C@H](C)NC(=O)C1=C(CC(=O)[O-])OC=C1C	REAL300004330260	0	48	0.0	-42.19	373.83	8.05	-34.14
CCC[N@@H+](CC)C[C@H](C)NC(=O)C1=C(CC(=O)[O-])OC=C1C	REAL300004330260	1	48	0.0	-44.49	377.70	8.30	-36.19
CCC[N@H+](CC)C[C@H](C)NC(=O)CC1CCC(C(=O)[O-])CC1	REAL300004330261	0	54	0.0	-80.12	389.36	9.44	-70.68
CCC[N@@H+](CC)C[C@H](C)NC(=O)CC1CCC(C(=O)[O-])CC1	REAL300004330261	1	54	0.0	-66.71	386.20	9.49	-57.22
CCC[N@H+](CC)C[C@H](C)NC(=O)C12CCC(C(=O)[O-])(CC1)C2	REAL300004330262	0	52	0.0	-83.39	378.60	8.89	-74.50
CCC[N@@H+](CC)C[C@H](C)NC(=O)C12CCC(C(=O)[O-])(CC1)C2	REAL300004330262	1	52	0.0	-83.28	382.67	9.16	-74.12
CCC[N@H+](CC)C[C@H](C)NC(=O)C12CCC(C(=O)[O-])(CC1)CC2	REAL300004330263	0	55	0.0	-77.03	388.11	9.38	-67.65
CCC[N@@H+](CC)C[C@H](C)NC(=O)C12CCC(C(=O)[O-])(CC1)CC2	REAL300004330263	1	55	0.0	-76.83	392.13	9.68	-67.15
CCC[N@H+](CC)C[C@H](C)NC(=O)C1=CC=NC2=C(C(=O)[O-])C=NN21	REAL300004330264	0	47	0.0	-71.75	370.78	8.10	-63.65
CCC[N@@H+](CC)C[C@H](C)NC(=O)C1=CC=NC2=C(C(=O)[O-])C=NN21	REAL300004330264	1	47	0.0	-72.36	370.86	8.12	-64.24
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CCC[N@@H+](CC)C[C@H](C)NC(=O)C1=CC=CC=C1CCC(=O)[O-]	REAL300004330275	1	51	0.0	-78.01	382.97	10.27	-67.74
CCC[N@H+](CC)C[C@H](C)NC(=O)COCC1=C(C(=O)[O-])N=CO1	REAL300004330276	0	48	0.0	-78.86	377.30	4.25	-74.61
CCC[N@@H+](CC)C[C@H](C)NC(=O)COCC1=C(C(=O)[O-])N=CO1	REAL300004330276	1	48	0.0	-78.74	381.38	4.51	-74.23
CCC[N@H+](CC)C[C@H](C)NC(=O)C=CC1=CC=C(C(=O)[O-])O1	REAL300004330277	0	46	0.0	-68.03	365.16	8.31	-59.72
CCC[N@@H+](CC)C[C@H](C)NC(=O)C=CC1=CC=C(C(=O)[O-])O1	REAL300004330277	1	46	0.0	-68.50	369.22	8.59	-59.91
CCC[N@H+](CC)C[C@H](C)NC(=O)C1=CC=C(C)C(C(=O)[O-])=C1	REAL300004330278	0	48	0.0	-84.97	369.09	9.43	-75.54
CCC[N@@H+](CC)C[C@H](C)NC(=O)C1=CC=C(C)C(C(=O)[O-])=C1	REAL300004330278	1	48	0.0	-83.02	364.62	9.30	-73.72
CCC[N@H+](CC)C[C@H](C)NC(=O)C1=CC(C(=O)[O-])=CN=C1C	REAL300004330279	0	47	0.0	-57.18	355.75	7.36	-49.82
CCC[N@@H+](CC)C[C@H](C)NC(=O)C1=CC(C(=O)[O-])=CN=C1C	REAL300004330279	1	47	0.0	-58.70	360.24	7.60	-51.10
CCC[N@H+](CC)C[C@H](C)NC(=O)CCCN1C=CC(C(=O)[O-])=N1	REAL300004330280	0	51	0.0	-94.85	394.21	8.04	-86.81
CCC[N@@H+](CC)C[C@H](C)NC(=O)CCCN1C=CC(C(=O)[O-])=N1	REAL300004330280	1	51	0.0	-93.96	398.45	8.34	-85.62
CCC[N@H+](CC)C[C@H](C)NC(=O)[C@H]1CC[C@@H](CCC(=O)[O-])O1	REAL300004330281	0	52	0.0	-81.35	388.09	8.45	-72.90
CCC[N@@H+](CC)C[C@H](C)NC(=O)[C@H]1CC[C@@H](CCC(=O)[O-])O1	REAL300004330281	1	52	0.0	-80.31	392.07	8.73	-71.58
CCC[N@H+](CC)C[C@H](C)NC(=O)CC[C@@H]1C[C@H](C(=O)[O-])CO1	REAL300004330282	0	52	0.0	-74.55	391.72	7.59	-66.96
CCC[N@@H+](CC)C[C@H](C)NC(=O)CC[C@@H]1C[C@H](C(=O)[O-])CO1	REAL300004330282	1	52	0.0	-74.51	391.40	7.58	-66.93
CCC[N@H+](CC)C[C@H](C)NC(=O)[C@@H]1C2C=CC(CC2)[C@@H]1C(=O)[O-]	REAL300004330283	0	53	0.0	-54.25	377.15	9.91	-44.34
CCC[N@@H+](CC)C[C@H](C)NC(=O)[C@@H]1C2C=CC(CC2)[C@@H]1C(=O)[O-]	REAL300004330283	1	53	0.0	-62.90	380.00	9.96	-52.94
CCC[N@H+](CC)C[C@H](C)NC(=O)CN1CCCC(C(=O)[O-])C1	REAL300004330284	1	53	0.0	-72.32	384.45	6.56	-65.76
CCC[N@@H+](CC)C[C@H](C)NC(=O)CN1CCCC(C(=O)[O-])C1	REAL300004330284	1	53	0.0	-70.03	388.20	6.83	-63.20
CCC[N@H+](CC)C[C@H](C)NC(=O)C1(C(=O)[O-])CC1C1=CC=CC=C1	REAL300004330285	0	52	0.0	-52.34	390.91	10.82	-41.52
CCC[N@@H+](CC)C[C@H](C)NC(=O)C1(C(=O)[O-])CC1C1=CC=CC=C1	REAL300004330285	1	52	0.0	-52.13	390.36	10.79	-41.34
CCC[N@H+](CC)C[C@H](C)NC(=O)C1=C(CC(=O)[O-])C2=CC=CC=C2N1	REAL300004330286	0	52	0.0	-76.93	401.06	9.50	-67.43
CCC[N@@H+](CC)C[C@H](C)NC(=O)C1=C(CC(=O)[O-])C2=CC=CC=C2N1	REAL300004330286	1	52	0.0	-81.14	400.56	9.51	-71.63
CCC[N@H+](CC)C[C@H](C)NC(=O)CN1C=C(C(=O)[O-])C2=CC=CC=C21	REAL300004330287	0	52	0.0	-97.65	402.57	10.63	-87.02
CCC[N@@H+](CC)C[C@H](C)NC(=O)CN1C=C(C(=O)[O-])C2=CC=CC=C21	REAL300004330287	1	52	0.0	-96.82	406.65	10.90	-85.92
CCC[N@H+](CC)C[C@H](C)NC(=O)C1=CC(C(=O)[O-])=CC=C1C	REAL300004330288	0	48	0.0	-58.56	364.97	9.43	-49.13
CCC[N@@H+](CC)C[C@H](C)NC(=O)C1=CC(C(=O)[O-])=CC=C1C	REAL300004330288	1	48	0.0	-59.26	364.83	9.42	-49.84
CCC[N@H+](CC)C[C@H](C)NC(=O)C1=CN=CC(C(=O)[O-])=C1C	REAL300004330289	0	47	0.0	-74.40	350.06	7.27	-67.13
CCC[N@@H+](CC)C[C@H](C)NC(=O)C1=CN=CC(C(=O)[O-])=C1C	REAL300004330289	1	47	0.0	-73.34	354.33	7.56	-65.78
CCC[N@H+](CC)C[C@H](C)NC(=O)C1=CC=C(C(=O)[O-])C=C1C	REAL300004330290	0	48	0.0	-74.34	364.96	9.44	-64.90
CCC[N@@H+](CC)C[C@H](C)NC(=O)C1=CC=C(C(=O)[O-])C=C1C	REAL300004330290	1	48	0.0	-74.05	364.82	9.42	-64.63
CCC[N@H+](CC)C[C@H](C)NC(=O)C1=CC=C(C(=O)[O-])C=C1Cl	REAL300004330291	0	45	0.0	-73.24	357.03	9.00	-64.24
CCC[N@@H+](CC)C[C@H](C)NC(=O)C1=CC=C(C(=O)[O-])C=C1Cl	REAL300004330291	1	45	0.0	-73.15	361.05	9.30	-63.85
CCC[N@H+](CC)C[C@H](C)NC(=O)C1CC2(CC(C(=O)[O-])C2)C1	REAL300004330292	0	52	0.0	-76.31	389.87	9.65	-66.66
CCC[N@@H+](CC)C[C@H](C)NC(=O)C1CC2(CC(C(=O)[O-])C2)C1	REAL300004330292	1	52	0.0	-76.50	389.57	9.61	-66.89
CCC[N@H+](CC)C[C@H](C)NC(=O)C1=CC(OC)=CC(C(=O)[O-])=N1	REAL300004330293	0	48	0.0	-54.33	376.76	6.37	-47.96
CCC[N@@H+](CC)C[C@H](C)NC(=O)C1=CC(OC)=CC(C(=O)[O-])=N1	REAL300004330293	1	48	0.0	-55.15	376.68	6.38	-48.77
CCC[N@H+](CC)C[C@H](C)NC(=O)C1=CC=C(CCC(=O)[O-])C=C1	REAL300004330294	0	51	0.0	-73.05	392.49	10.37	-62.68
CCC[N@@H+](CC)C[C@H](C)NC(=O)C1=CC=C(CCC(=O)[O-])C=C1	REAL300004330294	1	51	0.0	-72.49	392.49	10.39	-62.10
CCC[N@H+](CC)C[C@H](C)NC(=O)C1CC2(C1)C(C(=O)[O-])C2(F)F	REAL300004330295	0	49	0.0	-74.65	378.61	9.00	-65.65
CCC[N@@H+](CC)C[C@H](C)NC(=O)C1CC2(C1)C(C(=O)[O-])C2(F)F	REAL300004330295	1	49	0.0	-74.01	382.70	9.29	-64.72
CCC[N@H+](CC)C[C@H](C)NC(=O)C1=C(C)SC(C(=O)[O-])=C1	REAL300004330296	0	45	0.0	-60.47	358.17	8.63	-51.84
CCC[N@@H+](CC)C[C@H](C)NC(=O)C1=C(C)SC(C(=O)[O-])=C1	REAL300004330296	1	45	0.0	-60.81	358.05	8.66	-52.15
CCC[N@H+](CC)C[C@H](C)NC(=O)C1=CC2=C(SC(C(=O)[O-])=C2)S1	REAL300004330297	0	45	0.0	-75.01	378.72	9.37	-65.64
CCC[N@@H+](CC)C[C@H](C)NC(=O)C1=CC2=C(SC(C(=O)[O-])=C2)S1	REAL300004330297	1	45	0.0	-74.67	378.66	9.39	-65.28
CCC[N@H+](CC)C[C@H](C)NC(=O)C1=CC(OC)=CC(C(=O)[O-])=C1Cl	REAL300004330298	0	49	0.0	-76.45	386.62	8.47	-67.98
CCC[N@@H+](CC)C[C@H](C)NC(=O)C1=CC(OC)=CC(C(=O)[O-])=C1Cl	REAL300004330298	1	49	0.0	-76.73	386.28	8.50	-68.23
CCC[N@H+](CC)C[C@H](C)NC(=O)C1=C(F)C=CC(C(=O)[O-])=C1C	REAL300004330299	0	48	0.0	-66.32	372.35	8.90	-57.42
CCC[N@@H+](CC)C[C@H](C)NC(=O)C1=C(F)C=CC(C(=O)[O-])=C1C	REAL300004330299	1	48	0.0	-67.23	376.70	9.17	-58.06
CCC[N@H+](CC)C[C@H](C)NC(=O)C1=CC2=C(C(=O)[O-])C=CC=C2S1	REAL300004330300	0	48	0.0	-80.72	384.08	10.06	-70.66
CCC[N@@H+](CC)C[C@H](C)NC(=O)C1=CC2=C(C(=O)[O-])C=CC=C2S1	REAL300004330300	1	48	0.0	-81.40	383.66	10.06	-71.34
CCC[N@H+](CC)C[C@H](C)NC(=O)CCC1=CC=CN=C1C(=O)[O-]	REAL300004330301	0	50	0.0	-75.58	382.44	8.25	-67.33
CCC[N@@H+](CC)C[C@H](C)NC(=O)CCC1=CC=CN=C1C(=O)[O-]	REAL300004330301	1	50	0.0	-76.83	382.52	8.28	-68.55
CCC[N@H+](CC)C[C@H](C)NC(=O)/C=C/C1=CC=C(C(=O)[O-])C=C1	REAL300004330302	0	49	0.0	-78.46	379.05	9.70	-68.76
CCC[N@@H+](CC)C[C@H](C)NC(=O)/C=C/C1=CC=C(C(=O)[O-])C=C1	REAL300004330302	1	49	0.0	-77.84	383.14	9.96	-67.88
CCC[N@H+](CC)C[C@H](C)NC(=O)C1(C(=O)[O-])CC2(CCC2)C1	REAL300004330303	0	52	0.0	-52.53	379.82	9.49	-43.04
CCC[N@@H+](CC)C[C@H](C)NC(=O)C1(C(=O)[O-])CC2(CCC2)C1	REAL300004330303	1	52	0.0	-55.10	381.04	9.45	-45.65
CCC[N@H+](CC)C[C@H](C)NC(=O)C1=CC2=C(N1)C(C(=O)[O-])=CS2	REAL300004330304	0	46	0.0	-61.91	374.08	7.80	-54.11
CCC[N@@H+](CC)C[C@H](C)NC(=O)C1=CC2=C(N1)C(C(=O)[O-])=CS2	REAL300004330304	1	46	0.0	-62.22	374.04	7.82	-54.40
CCC[N@H+](CC)C[C@H](C)NC(=O)C1=CC2=C(C=C(C(=O)[O-])S2)N1	REAL300004330305	0	46	0.0	-75.92	374.26	7.93	-67.99
CCC[N@@H+](CC)C[C@H](C)NC(=O)C1=CC2=C(C=C(C(=O)[O-])S2)N1	REAL300004330305	1	46	0.0	-75.54	374.23	7.95	-67.59
CCC[N@H+](CC)C[C@H](C)NC(=O)C1=CC2=C(N1)C(C(=O)[O-])=CO2	REAL300004330306	0	46	0.0	-64.15	365.43	6.93	-57.22
CCC[N@@H+](CC)C[C@H](C)NC(=O)C1=CC2=C(N1)C(C(=O)[O-])=CO2	REAL300004330306	1	46	0.0	-64.26	365.40	6.95	-57.31
CCC[N@H+](CC)C[C@H](C)NC(=O)C1=CC=CC(C(=O)[O-])=C1C	REAL300004330307	0	48	0.0	-80.93	354.58	9.05	-71.88
CCC[N@@H+](CC)C[C@H](C)NC(=O)C1=CC=CC(C(=O)[O-])=C1C	REAL300004330307	1	48	0.0	-80.98	358.75	9.38	-71.60
CCC[N@H+](CC)C[C@H](C)NC(=O)C=CC1=CC=C(C(=O)[O-])N=C1	REAL300004330308	0	48	0.0	-79.50	374.83	7.92	-71.58
CCC[N@@H+](CC)C[C@H](C)NC(=O)C=CC1=CC=C(C(=O)[O-])N=C1	REAL300004330308	1	48	0.0	-79.06	379.09	8.23	-70.83
CCC[N@H+](CC)C[C@H](C)NC(=O)[C@@H]1[C@H]2CC[C@H](O2)[C@@H]1C(=O)[O-]	REAL300004330309	0	50	0.0	-68.55	368.35	7.48	-61.07
CCC[N@@H+](CC)C[C@H](C)NC(=O)[C@@H]1[C@H]2CC[C@H](O2)[C@@H]1C(=O)[O-]	REAL300004330309	1	50	0.0	-70.58	368.38	7.49	-63.09
CCC[N@H+](CC)C[C@H](C)NC(=O)C1=CC=CC2=C(C(=O)[O-])C=CC=C12	REAL300004330310	0	51	0.0	-82.51	380.55	10.58	-71.93
CCC[N@@H+](CC)C[C@H](C)NC(=O)C1=CC=CC2=C(C(=O)[O-])C=CC=C12	REAL300004330310	1	51	0.0	-82.56	384.31	10.82	-71.74
CCC[N@H+](CC)C[C@H](C)NC(=O)CC1=CC=C(C(=O)[O-])C=C1C	REAL300004330311	0	51	0.0	-88.88	385.91	9.65	-79.23
CCC[N@@H+](CC)C[C@H](C)NC(=O)CC1=CC=C(C(=O)[O-])C=C1C	REAL300004330311	1	51	0.0	-87.79	389.99	9.92	-77.87
CCC[N@H+](CC)C[C@H](C)NC(=O)CC1=CC(C(=O)[O-])=CS1	REAL300004330312	0	45	0.0	-79.58	365.12	8.60	-70.98
CCC[N@@H+](CC)C[C@H](C)NC(=O)CC1=CC(C(=O)[O-])=CS1	REAL300004330312	1	45	0.0	-79.68	364.84	8.59	-71.09
CCC[N@H+](CC)C[C@H](C)NC(=O)CC1=CC=C(C(=O)[O-])C(F)=C1	REAL300004330313	0	48	0.0	-89.44	373.75	9.21	-80.23
CCC[N@@H+](CC)C[C@H](C)NC(=O)CC1=CC=C(C(=O)[O-])C(F)=C1	REAL300004330313	1	48	0.0	-88.21	378.00	9.50	-78.71
CCC[N@H+](CC)C[C@H](C)NC(=O)C1=C2CCCCC2=C(C(=O)[O-])S1	REAL300004330314	0	52	0.0	-64.54	393.56	10.03	-54.51
CCC[N@@H+](CC)C[C@H](C)NC(=O)C1=C2CCCCC2=C(C(=O)[O-])S1	REAL300004330314	1	52	0.0	-65.52	398.04	10.34	-55.18
CCC[N@H+](CC)C[C@H](C)NC(=O)C12CCC(C(=O)[O-])(CC1)CC2	REAL300004330315	0	55	0.0	-77.03	388.11	9.38	-67.65
CCC[N@@H+](CC)C[C@H](C)NC(=O)C12CCC(C(=O)[O-])(CC1)CC2	REAL300004330315	1	55	0.0	-76.83	392.13	9.68	-67.15
CCC[N@H+](CC)C[C@@H](C)NC(=O)C1=CC=CC(OCC(=O)[O-])=C1	REAL300004330316	0	49	0.0	-78.90	369.55	9.40	-69.50
CCC[N@@H+](CC)C[C@@H](C)NC(=O)C1=CC=CC(OCC(=O)[O-])=C1	REAL300004330316	1	49	0.0	-81.50	375.35	8.77	-72.73
CCC[N@H+](CC)C[C@@H](C)NC(=O)C1=CC=CC=C1SC(C)C(=O)[O-]	REAL300004330317	0	52	0.0	-79.28	390.31	10.93	-68.35
CCC[N@@H+](CC)C[C@@H](C)NC(=O)C1=CC=CC=C1SC(C)C(=O)[O-]	REAL300004330317	1	52	0.0	-82.06	396.83	10.29	-71.77
CCC[N@H+](CC)C[C@@H](C)NC(=O)C1=CC=C(OCC(=O)[O-])C(OCC)=C1	REAL300004330318	0	56	0.0	-78.50	420.80	10.10	-68.40
CCC[N@@H+](CC)C[C@@H](C)NC(=O)C1=CC=C(OCC(=O)[O-])C(OCC)=C1	REAL300004330318	1	56	0.0	-79.73	426.34	9.46	-70.27
CCC[N@H+](CC)C[C@@H](C)NC(=O)CCC1=CC=C(C(=O)[O-])C=C1	REAL300004330319	0	51	0.0	-77.54	384.51	10.61	-66.93
CCC[N@@H+](CC)C[C@@H](C)NC(=O)CCC1=CC=C(C(=O)[O-])C=C1	REAL300004330319	1	51	0.0	-78.44	390.33	9.98	-68.46
CCC[N@H+](CC)C[C@@H](C)NC(=O)C=CC1=CC=C(C(=O)[O-])C=C1	REAL300004330320	0	49	0.0	-77.72	373.23	10.34	-67.38
CCC[N@@H+](CC)C[C@@H](C)NC(=O)C=CC1=CC=C(C(=O)[O-])C=C1	REAL300004330320	1	49	0.0	-78.38	378.78	9.69	-68.69
CCC[N@H+](CC)C[C@@H](C)NC(=O)CNS(=O)(=O)C1=CC=C(C(=O)[O-])C=C1	REAL300004330321	0	53	0.0	-74.67	417.43	5.51	-69.16
CCC[N@@H+](CC)C[C@@H](C)NC(=O)CNS(=O)(=O)C1=CC=C(C(=O)[O-])C=C1	REAL300004330321	1	53	0.0	-75.39	422.99	4.87	-70.52
CCC[N@H+](CC)C[C@@H](C)NC(=O)C1=CC(C(=O)[O-])=CC([N+](=O)[O-])=C1	REAL300004330322	0	47	0.0	-58.75	366.89	9.81	-48.94
CCC[N@@H+](CC)C[C@@H](C)NC(=O)C1=CC(C(=O)[O-])=CC([N+](=O)[O-])=C1	REAL300004330322	1	47	0.0	-58.48	372.43	9.15	-49.33
CCC[N@H+](CC)C[C@@H](C)NC(=O)C1=CC(C(=O)[O-])=CC([N+](=O)[O-])=C1	REAL300004330323	0	47	0.0	-58.75	366.89	9.81	-48.94
CCC[N@@H+](CC)C[C@@H](C)NC(=O)C1=CC(C(=O)[O-])=CC([N+](=O)[O-])=C1	REAL300004330323	1	47	0.0	-58.48	372.43	9.15	-49.33
CCC[N@H+](CC)C[C@@H](C)NC(=O)C1=CC=C(N2N=CC(C(=O)[O-])=C2C)C=C1	REAL300004330324	0	55	0.0	-79.61	413.58	10.70	-68.91
CCC[N@@H+](CC)C[C@@H](C)NC(=O)C1=CC=C(N2N=CC(C(=O)[O-])=C2C)C=C1	REAL300004330324	1	55	0.0	-81.41	419.26	10.05	-71.36
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CCC[N@@H+](CC)C[C@@H](C)NC(=O)C1(C(=O)[O-])CC2(CCC2)C1	REAL300004330378	1	52	0.0	-39.81	375.07	9.18	-30.63
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CCC[N@H+](CC)C[C@@H](C)NC(=O)C1=CC=CC(C(=O)[O-])=C1C	REAL300004330382	0	48	0.0	-79.24	348.54	9.68	-69.56
CCC[N@@H+](CC)C[C@@H](C)NC(=O)C1=CC=CC(C(=O)[O-])=C1C	REAL300004330382	1	48	0.0	-79.97	355.31	9.80	-70.17
CCC[N@H+](CC)C[C@@H](C)NC(=O)C=CC1=CC=C(C(=O)[O-])N=C1	REAL300004330383	0	48	0.0	-78.30	368.74	8.55	-69.75
CCC[N@@H+](CC)C[C@@H](C)NC(=O)C=CC1=CC=C(C(=O)[O-])N=C1	REAL300004330383	1	48	0.0	-79.06	375.54	8.67	-70.39
CCC[N@H+](CC)C[C@@H](C)NC(=O)[C@@H]1[C@H]2CC[C@H](O2)[C@@H]1C(=O)[O-]	REAL300004330384	0	50	0.0	-59.20	349.57	7.15	-52.05
CCC[N@@H+](CC)C[C@@H](C)NC(=O)[C@@H]1[C@H]2CC[C@H](O2)[C@@H]1C(=O)[O-]	REAL300004330384	1	50	0.0	-61.87	359.79	8.10	-53.77
CCC[N@H+](CC)C[C@@H](C)NC(=O)C1=CC=CC2=C(C(=O)[O-])C=CC=C12	REAL300004330385	0	51	0.0	-80.89	374.76	11.22	-69.67
CCC[N@@H+](CC)C[C@@H](C)NC(=O)C1=CC=CC2=C(C(=O)[O-])C=CC=C12	REAL300004330385	1	51	0.0	-82.55	381.50	11.36	-71.19
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CCC[N@@H+](CC)C[C@@H](C)NC(=O)CC1=CC=C(C(=O)[O-])C=C1C	REAL300004330386	1	51	0.0	-87.96	385.63	9.62	-78.34
CCC[N@H+](CC)C[C@@H](C)NC(=O)CC1=CC(C(=O)[O-])=CS1	REAL300004330387	0	45	0.0	-83.13	354.93	8.94	-74.19
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CCC[N@H+](CC)C[C@@H](C)NC(=O)CC1=CC=C(C(=O)[O-])C(F)=C1	REAL300004330388	0	48	0.0	-88.23	367.65	9.82	-78.41
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C[NH+](C)CCC1=CC=C(CNC(=O)C2=CC=C(C(=O)[O-])S2)C=C1	REAL300004330394	0	43	0.0	-71.85	370.10	9.11	-62.74
C[NH+](C)CCC1=CC=C(CNC(=O)C2=CC=CC(C(=O)[O-])=N2)C=C1	REAL300004330395	0	45	0.0	-70.20	373.92	8.22	-61.98
CC(SC1=CC=CC=C1C(=O)NCC1=CC=C(CC[NH+](C)C)C=C1)C(=O)[O-]	REAL300004330396	0	53	0.0	-88.51	428.36	11.69	-76.82
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C[NH+](C)CCC1=CC=C(CNC(=O)C=CC2=CC=C(C(=O)[O-])C=C2)C=C1	REAL300004330399	0	50	0.0	-81.15	410.32	11.13	-70.02
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C[NH+](C)CCC1=CC=C(CNC(=O)C2=CC(C(=O)[O-])=CC([N+](=O)[O-])=C2)C=C1	REAL300004330401	0	48	0.0	-65.15	403.97	10.61	-54.54
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C[NH+](C)CCC1=CC=C(CNC(=O)C2=CC=C(C(=O)[O-])O2)C=C1	REAL300004330403	0	43	0.0	-68.65	362.24	8.34	-60.31
C[NH+](C)CCC1=CC=C(CNC(=O)CCC2=CC=CC=C2C(=O)[O-])C=C1	REAL300004330404	0	52	0.0	-80.63	413.32	11.16	-69.47
CC1=CC(C(=O)NCC2=CC=C(CC[NH+](C)C)C=C2)=CC(C)=C1OCC(=O)[O-]	REAL300004330405	0	56	0.0	-78.98	448.59	11.68	-67.30
C[NH+](C)CCC1=CC=C(CNC(=O)CC2=CC=CC(C(=O)[O-])=C2)C=C1	REAL300004330406	0	49	0.0	-88.45	400.47	10.62	-77.83
C[NH+](C)CCC1=CC=C(CNC(=O)C2CCCC(C(=O)[O-])C2)C=C1	REAL300004330407	0	52	0.0	-86.45	401.91	10.19	-76.26
C[NH+](C)CCC1=CC=C(CNC(=O)C2=CC=C(C(=O)[O-])N=C2)C=C1	REAL300004330408	0	45	0.0	-76.93	371.68	8.16	-68.77
C[NH+](C)CCC1=CC=C(CNC(=O)C2=CC=C(C(=O)[O-])C=N2)C=C1	REAL300004330409	0	45	0.0	-69.80	373.21	8.20	-61.60
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C[NH+](C)CCC1=CC=C(CNC(=O)[C@H]2CC[C@H](C(=O)[O-])CC2)C=C1	REAL300004330413	0	52	0.0	-76.53	400.61	10.15	-66.38
C[NH+](C)CCC1=CC=C(CNC(=O)C2CCC(C(=O)[O-])CC2)C=C1	REAL300004330414	0	52	0.0	-77.65	401.92	10.17	-67.48
C[NH+](C)CCC1=CC=C(CNC(=O)CC2=CC=C(C(=O)[O-])C=C2)C=C1	REAL300004330415	0	49	0.0	-88.99	400.47	10.63	-78.36
C[NH+](C)CCC1=CC=C(CNC(=O)CN2C=C(C(=O)[O-])N=N2)C=C1	REAL300004330416	0	45	0.0	-91.03	377.62	6.60	-84.43
CC1=NC(C(=O)NCC2=CC=C(CC[NH+](C)C)C=C2)=CC=C1C(=O)[O-]	REAL300004330417	0	48	0.0	-69.73	389.47	8.72	-61.01
C[NH+](C)CCC1=CC=C(CNC(=O)C2=CC=C(C(=O)[O-])C=C2)C=C1	REAL300004330418	0	46	0.0	-77.20	375.79	9.94	-67.26
C[NH+](C)CCC1=CC=C(CNC(=O)[C@H]2CC[C@@H](C(=O)[O-])C2)C=C1	REAL300004330419	0	49	0.0	-83.98	383.46	9.48	-74.50
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CC1=COC(CC(=O)[O-])=C1C(=O)NCC1=CC=C(CC[NH+](C)C)C=C1	REAL300004330422	0	49	0.0	-84.52	405.09	9.48	-75.04
C[NH+](C)CCC1=CC=C(CNC(=O)C2=CC(C(=O)[O-])=CC=N2)C=C1	REAL300004330423	0	45	0.0	-78.53	373.40	8.23	-70.30
C[NH+](C)CCC1=CC=C(CNC(=O)C23CC(C(=O)[O-])(C2)C3)C=C1	REAL300004330424	0	47	0.0	-76.21	379.23	9.51	-66.70
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CC1=NC=C(C(=O)[O-])C=C1C(=O)NCC1=CC=C(CC[NH+](C)C)C=C1	REAL300004330457	0	48	0.0	-66.79	387.25	8.81	-57.98
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C[NH+](C)CCC1=CC=C(CNC(=O)[C@H]2CC[C@@H](CCC(=O)[O-])O2)C=C1	REAL300004330461	0	53	0.0	-87.35	419.35	9.86	-77.49
C[NH+](C)CCC1=CC=C(CNC(=O)CC[C@@H]2C[C@H](C(=O)[O-])CO2)C=C1	REAL300004330462	0	53	0.0	-79.81	418.61	8.73	-71.08
C[NH+](C)CCC1=CC=C(CNC(=O)[C@H]2CC[C@H]2C(=O)[O-])C=C1	REAL300004330463	0	46	0.0	-78.61	364.37	8.80	-69.81
CC1=C(C(=O)NCC2=CC=C(CC[NH+](C)C)C=C2)OC(C(=O)[O-])=C1	REAL300004330464	0	46	0.0	-69.04	380.04	9.02	-60.02
C[NH+](C)CCC1=CC=C(CNC(=O)[C@@H]2C3C=CC(CC3)[C@@H]2C(=O)[O-])C=C1	REAL300004330465	0	54	0.0	-79.95	407.44	11.00	-68.95
CC(C)C(C(=O)[O-])C(=O)NCC1=CC=C(CC[NH+](C)C)C=C1	REAL300004330466	0	48	0.0	-74.78	371.18	8.70	-66.08
C[NH+](C)CCC1=CC=C(CNC(=O)[C@H]2CCCC[C@H]2C(=O)[O-])C=C1	REAL300004330467	0	52	0.0	-85.74	389.17	10.70	-75.04
C[NH+](C)CCC1=CC=C(CNC(=O)CN2CCCC(C(=O)[O-])C2)C=C1	REAL300004330468	1	54	0.0	-76.67	414.98	7.99	-68.68
C[NH+](C)CCC1=CC=C(CNC(=O)C2(C(=O)[O-])CC2C2=CC=CC=C2)C=C1	REAL300004330469	0	53	0.0	-68.80	417.93	11.93	-56.87
C[NH+](C)CCC1=CC=C(CNC(=O)C2=C(CC(=O)[O-])C3=CC=CC=C3N2)C=C1	REAL300004330470	0	53	0.0	-90.30	427.95	10.65	-79.65
C[NH+](C)CCC1=CC=C(CNC(=O)CN2C=C(C(=O)[O-])C3=CC=CC=C32)C=C1	REAL300004330471	0	53	0.0	-97.37	433.82	12.06	-85.31
C[NH+](C)CCC1=CC=C(CNC(=O)C2CC3(CC3C(=O)[O-])C2)C=C1	REAL300004330472	0	50	0.0	-91.06	393.76	11.10	-79.96
C[NH+](C)CCC1=CC=C(CNC(=O)[C@H]2C[C@@H](C(=O)[O-])C2)C=C1	REAL300004330473	0	46	0.0	-82.19	367.89	8.94	-73.25
CC(C)[C@@]1(C(=O)[O-])C[C@@H]1C(=O)NCC1=CC=C(CC[NH+](C)C)C=C1	REAL300004330474	0	52	0.0	-87.12	409.01	11.01	-76.11
CC1=CC=C(C(=O)[O-])C=C1C(=O)NCC1=CC=C(CC[NH+](C)C)C=C1	REAL300004330475	0	49	0.0	-69.77	391.85	10.62	-59.15
C[NH+](C)CCC1=CC=C(CNC(=O)C2CC(C)(C(=O)[O-])C2)C=C1	REAL300004330476	0	49	0.0	-72.62	384.97	9.35	-63.27
C[NH+](C)CCC1=CC=C(CNC(=O)C2=C(C(=O)[O-])SC=C2)C=C1	REAL300004330477	0	43	0.0	-90.30	362.87	9.90	-80.40
C[NH+](C)CCC1=CC=C(CNC(=O)C2=CC(C(=O)[O-])=NN2)C=C1	REAL300004330478	0	43	0.0	-81.31	359.66	6.35	-74.96
CC1=C(C(=O)[O-])C=NC=C1C(=O)NCC1=CC=C(CC[NH+](C)C)C=C1	REAL300004330479	0	48	0.0	-77.16	381.44	8.70	-68.46
CCCC(C(=O)[O-])C(=O)NCC1=CC=C(CC[NH+](C)C)C=C1	REAL300004330480	0	48	0.0	-70.87	382.09	9.16	-61.71
CC1=CC(C(=O)[O-])=CC=C1C(=O)NCC1=CC=C(CC[NH+](C)C)C=C1	REAL300004330481	0	49	0.0	-76.96	391.82	10.61	-66.35
C[NH+](C)CCC1=CC=C(CNC(=O)C2=CC=C(C(=O)[O-])C=C2Cl)C=C1	REAL300004330482	0	46	0.0	-75.80	388.28	10.45	-65.35
C[NH+](C)CCC1=CC=C(CNC(=O)C2CC3(CC(C(=O)[O-])C3)C2)C=C1	REAL300004330483	0	53	0.0	-80.40	416.73	10.80	-69.60
COC1=CC(C(=O)[O-])=NC(C(=O)NCC2=CC=C(CC[NH+](C)C)C=C2)=C1	REAL300004330484	0	49	0.0	-68.04	403.65	7.53	-60.51
CN1C(C(=O)[O-])=CC=C1C(=O)NCC1=CC=C(CC[NH+](C)C)C=C1	REAL300004330485	0	47	0.0	-78.04	378.42	9.15	-68.89
C[NH+](C)CCC1=CC=C(CNC(=O)C2(C(=O)[O-])CC=CC2)C=C1	REAL300004330486	0	47	0.0	-71.12	372.29	9.46	-61.66
C[NH+](C)CCC1=CC=C(CNC(=O)C2=CC=C(CCC(=O)[O-])C=C2)C=C1	REAL300004330487	0	52	0.0	-76.74	419.38	11.52	-65.22
CC1=NNC(C(=O)NCC2=CC=C(CC[NH+](C)C)C=C2)=C1C(=O)[O-]	REAL300004330488	0	46	0.0	-84.37	371.34	7.76	-76.61
C[NH+](C)CCC1=CC=C(CNC(=O)CC2(CC(=O)[O-])CC2)C=C1	REAL300004330489	0	49	0.0	-76.43	387.35	9.68	-66.75
C[NH+](C)CCC1=CC=C(CNC(=O)C2CC3(C2)C(C(=O)[O-])C3(F)F)C=C1	REAL300004330490	0	50	0.0	-77.60	409.88	10.43	-67.17
C[NH+](C)CCC1=CC=C(CNC(=O)C2=CSC(C(=O)[O-])=N2)C=C1	REAL300004330491	0	42	0.0	-67.36	365.47	7.08	-60.28
C[NH+](C)CCC1=CC=C(CNC(=O)[C@@]2(C)C[C@H]2C(=O)[O-])C=C1	REAL300004330492	0	46	0.0	-75.63	371.72	8.99	-66.64
CC1=C(C(=O)NCC2=CC=C(CC[NH+](C)C)C=C2)C=C(C(=O)[O-])S1	REAL300004330493	0	46	0.0	-70.20	386.23	9.80	-60.40
C[NH+](C)CCC1=CC=C(CNC(=O)C2=CC3=C(SC(C(=O)[O-])=C3)S2)C=C1	REAL300004330494	0	46	0.0	-77.99	405.61	10.52	-67.47
COC1=CC(C(=O)[O-])=C(Cl)C(C(=O)NCC2=CC=C(CC[NH+](C)C)C=C2)=C1	REAL300004330495	0	50	0.0	-81.44	413.51	9.61	-71.83
CC1=C(C(=O)[O-])C=CC(F)=C1C(=O)NCC1=CC=C(CC[NH+](C)C)C=C1	REAL300004330496	0	49	0.0	-71.66	399.73	10.22	-61.44
C[NH+](C)CCC1=CC=C(CNC(=O)C2=CC3=C(C(=O)[O-])C=CC=C3S2)C=C1	REAL300004330497	0	49	0.0	-89.13	410.97	11.20	-77.93
C[NH+](C)CCC1=CC=C(CNC(=O)CCC2=CC=CN=C2C(=O)[O-])C=C1	REAL300004330498	0	51	0.0	-84.79	409.36	9.40	-75.39
C[NH+](C)CCC1=CC=C(CNC(=O)C23CC(C(=O)[O-])(C2)CO3)C=C1	REAL300004330499	0	48	0.0	-73.05	385.61	7.52	-65.53
C[NH+](C)CCC1=CC=C(CNC(=O)/C=C/C2=CC=C(C(=O)[O-])C=C2)C=C1	REAL300004330500	0	50	0.0	-81.16	410.32	11.13	-70.03
CC1CC1(C(=O)[O-])C(=O)NCC1=CC=C(CC[NH+](C)C)C=C1	REAL300004330501	0	46	0.0	-66.52	362.28	9.22	-57.30
C[NH+](C)CCC1=CC=C(CNC(=O)C2(C(=O)[O-])CC3(CCC3)C2)C=C1	REAL300004330502	0	53	0.0	-68.93	406.93	10.63	-58.30
CN1N=CC(C(=O)[O-])=C1C(=O)NCC1=CC=C(CC[NH+](C)C)C=C1	REAL300004330503	0	46	0.0	-80.79	381.78	7.37	-73.42
C[NH+](C)CCC1=CC=C(CNC(=O)C2=CC3=C(N2)C(C(=O)[O-])=CS3)C=C1	REAL300004330504	0	47	0.0	-70.59	400.97	8.94	-61.65
C[NH+](C)CCC1=CC=C(CNC(=O)C2=CC3=C(C=C(C(=O)[O-])S3)N2)C=C1	REAL300004330505	0	47	0.0	-77.25	401.16	9.08	-68.17
C[NH+](C)CCC1=CC=C(CNC(=O)C2=CC3=C(N2)C(C(=O)[O-])=CO3)C=C1	REAL300004330506	0	47	0.0	-71.25	392.32	8.09	-63.16
CC1=C(C(=O)[O-])C=CC=C1C(=O)NCC1=CC=C(CC[NH+](C)C)C=C1	REAL300004330507	0	49	0.0	-84.63	385.95	10.49	-74.14
C[NH+](C)CCC1=CC=C(CNC(=O)C=CC2=CC=C(C(=O)[O-])N=C2)C=C1	REAL300004330508	0	49	0.0	-82.61	406.10	9.35	-73.26
C=C1CCC1(C(=O)[O-])C(=O)NCC1=CC=C(CC[NH+](C)C)C=C1	REAL300004330509	0	47	0.0	-69.90	375.99	9.40	-60.50
C[NH+](C)CCC1=CC=C(CNC(=O)C2=CC(C(=O)[O-])=CS2)C=C1	REAL300004330510	0	43	0.0	-83.15	369.02	8.94	-74.21
C[NH+](C)CCC1=CC=C(CNC(=O)[C@@H]2[C@H]3CC[C@H](O3)[C@@H]2C(=O)[O-])C=C1	REAL300004330511	0	51	0.0	-85.71	395.96	8.42	-77.29
C[NH+](C)CCC1=CC=C(CNC(=O)C2=CC=CC3=C(C(=O)[O-])C=CC=C23)C=C1	REAL300004330512	0	52	0.0	-82.60	411.80	12.00	-70.60
CC(C)[C@]1(C(=O)NCC2=CC=C(CC[NH+](C)C)C=C2)C[C@H]1C(=O)[O-]	REAL300004330513	0	52	0.0	-73.65	402.65	10.26	-63.39
CC1=CC(C(=O)[O-])=CC=C1CC(=O)NCC1=CC=C(CC[NH+](C)C)C=C1	REAL300004330514	0	52	0.0	-90.05	417.18	11.08	-78.97
C[NH+](C)CCC1=CC=C(CNC(=O)CC2=CC(C(=O)[O-])=CS2)C=C1	REAL300004330515	0	46	0.0	-87.04	392.02	9.76	-77.28
C[NH+](C)CCC1=CC=C(CNC(=O)CC2=CC=C(C(=O)[O-])C(F)=C2)C=C1	REAL300004330516	0	49	0.0	-91.51	405.02	10.66	-80.85
C[NH+](C)CCC1=CC=C(CNC(=O)[C@H]2[C@@H](C(=O)[O-])C2(C)C)C=C1	REAL300004330517	0	49	0.0	-82.07	382.44	9.47	-72.60
C[NH+](C)CCC1=CC=C(CNC(=O)C2=C3CCCCC3=C(C(=O)[O-])S2)C=C1	REAL300004330518	0	53	0.0	-72.82	424.81	11.47	-61.35
C[NH+](C)CCC1=CC=C(CNC(=O)C23CCC(C(=O)[O-])(CC2)CC3)C=C1	REAL300004330519	0	56	0.0	-78.33	419.36	10.85	-67.48
CN1C=C(CCNC(=O)C[N@@H+]2CCCC(C(=O)[O-])C2)C2=CC=C(Cl)C=C21	REAL300004330596	0	50	0.0	-52.62	403.07	10.46	-42.16
CN1C=C(CCNC(=O)C[N@H+]2CCCC(C(=O)[O-])C2)C2=CC=C(Cl)C=C21	REAL300004330596	1	50	0.0	-53.38	409.27	10.48	-42.90
C[C@H](NC(=O)C[N@@H+]1CCCC(C(=O)[O-])C1)C1=CC=C(Cl)C=N1	REAL300004330710	0	42	0.0	-46.80	346.70	7.15	-39.65
C[C@H](NC(=O)C[N@H+]1CCCC(C(=O)[O-])C1)C1=CC=C(Cl)C=N1	REAL300004330710	1	42	0.0	-45.03	341.23	7.18	-37.85
CN(CC1(O)CCOCC1)C(=O)C[N@@H+]1CCCC(C(=O)[O-])C1	REAL300004330795	0	48	0.0	-46.84	344.93	4.45	-42.39
CN(CC1(O)CCOCC1)C(=O)C[N@H+]1CCCC(C(=O)[O-])C1	REAL300004330795	1	48	0.0	-47.61	346.09	4.47	-43.14
O=C([O-])C1CCC[N@@H+](CC(=O)N2CCCC(OCCO)C2)C1	REAL300004330871	0	48	0.0	-50.79	359.47	4.35	-46.44
O=C([O-])C1CCC[N@H+](CC(=O)N2CCCC(OCCO)C2)C1	REAL300004330871	1	48	0.0	-47.18	352.75	3.87	-43.31
CCOC1CC(O)(CNC(=O)C[N@@H+]2CCCC(C(=O)[O-])C2)C1	REAL300004330947	0	48	0.0	-51.76	362.40	3.65	-48.11
CCOC1CC(O)(CNC(=O)C[N@H+]2CCCC(C(=O)[O-])C2)C1	REAL300004330947	1	48	0.0	-51.97	368.37	3.70	-48.27
CCOC1CC(CNC(=O)C[N@@H+]2CCCC(C(=O)[O-])C2)(N2CCOCC2)C1	REAL300004331055	0	60	0.0	-48.49	429.67	5.21	-43.28
CCOC1CC(CNC(=O)C[N@H+]2CCCC(C(=O)[O-])C2)(N2CCOCC2)C1	REAL300004331055	1	60	0.0	-51.22	435.74	5.31	-45.91
CS(=O)(=O)CC1CCCN(C(=O)C[N@@H+]2CCCC(C(=O)[O-])C2)C1	REAL300004331177	0	49	0.0	-56.52	372.66	5.77	-50.75
CS(=O)(=O)CC1CCCN(C(=O)C[N@H+]2CCCC(C(=O)[O-])C2)C1	REAL300004331177	1	49	0.0	-54.27	366.04	5.29	-48.98
CC1=NN(CC2=CC=CC=C2)C(C)=C1C(NC(=O)C[NH+](C)C)C(=O)[O-]	REAL300004331672	0	49	0.0	-63.59	390.20	8.74	-54.85
CC1=NN(CC2=CC=CC=C2)C(C)=C1C(NC(=O)[C@@H]1CCCC[N@H+]1C)C(=O)[O-]	REAL300004331683	1	56	0.0	-57.11	430.72	10.24	-46.87
CC1=NN(CC2=CC=CC=C2)C(C)=C1C(NC(=O)[C@@H]1CCCC[N@@H+]1C)C(=O)[O-]	REAL300004331683	1	56	0.0	-63.37	417.15	9.88	-53.49
CC1=NN(CC2=CC=CC=C2)C(C)=C1C(NC(=O)C1CC[NH+](C)CC1)C(=O)[O-]	REAL300004331693	0	56	0.0	-74.19	436.16	10.46	-63.73
CC1=NN(CC2=CC=CC=C2)C(C)=C1C(NC(=O)C1CCC[N@H+]1C)C(=O)[O-]	REAL300004331716	0	53	0.0	-56.48	407.86	9.18	-47.30
CC1=NN(CC2=CC=CC=C2)C(C)=C1C(NC(=O)C1CCC[N@@H+]1C)C(=O)[O-]	REAL300004331716	1	53	0.0	-59.46	417.01	9.78	-49.68
CC1=NN(CC2=CC=CC=C2)C(C)=C1C(NC(=O)C1CC[NH+](C)CC1)C(=O)[O-]	REAL300004331735	0	56	0.0	-74.19	436.16	10.46	-63.73
CC1=NN(CC2=CC=CC=C2)C(C)=C1C(NC(=O)[C@H](C)[NH+](C)C)C(=O)[O-]	REAL300004331751	0	52	0.0	-60.22	406.64	9.05	-51.17
CC1=NN(CC2=CC=CC=C2)C(C)=C1C(NC(=O)[C@H]1CCC[N@H+]1C)C(=O)[O-]	REAL300004331752	0	53	0.0	-63.74	406.66	9.14	-54.60
CC1=NN(CC2=CC=CC=C2)C(C)=C1C(NC(=O)[C@H]1CCC[N@@H+]1C)C(=O)[O-]	REAL300004331752	1	53	0.0	-61.36	417.90	9.79	-51.57
CC1=NN(CC2=CC=CC=C2)C(C)=C1C(NC(=O)[C@@H](C)[NH+](C)C)C(=O)[O-]	REAL300004331755	0	52	0.0	-59.80	408.86	9.20	-50.60
CC1=NN(CC2=CC=CC=C2)C(C)=C1C(NC(=O)C1C[N@H+](C)CCO1)C(=O)[O-]	REAL300004331792	1	54	0.0	-72.54	417.32	8.89	-63.65
CC1=NN(CC2=CC=CC=C2)C(C)=C1C(NC(=O)C1C[N@@H+](C)CCO1)C(=O)[O-]	REAL300004331792	1	54	0.0	-56.14	419.03	8.91	-47.23
CC1=NN(CC2=CC=CC=C2)C(C)=C1C(NC(=O)C1(C[NH+](C)C)CC1)C(=O)[O-]	REAL300004331801	0	56	0.0	-56.98	438.80	10.37	-46.61
CC1=NN(CC2=CC=CC=C2)C(C)=C1C(NC(=O)CCCC[NH+](C)C)C(=O)[O-]	REAL300004331803	0	58	0.0	-76.45	454.10	10.77	-65.68
CCC[N@H+](C)CC(=O)NC(C(=O)[O-])C1=C(C)N(CC2=CC=CC=C2)N=C1C	REAL300004331814	0	55	0.0	-61.11	430.66	10.18	-50.93
CCC[N@@H+](C)CC(=O)NC(C(=O)[O-])C1=C(C)N(CC2=CC=CC=C2)N=C1C	REAL300004331814	1	55	0.0	-61.91	427.97	10.04	-51.87
CC1=NN(CC2=CC=CC=C2)C(C)=C1C(NC(=O)C[N@@H+](C)C1CCC1)C(=O)[O-]	REAL300004331820	0	56	0.0	-58.39	437.52	10.76	-47.63
CC1=NN(CC2=CC=CC=C2)C(C)=C1C(NC(=O)C[N@H+](C)C1CCC1)C(=O)[O-]	REAL300004331820	1	56	0.0	-59.51	433.46	10.60	-48.91
CC[C@@H](C(=O)NC(C(=O)[O-])C1=C(C)N(CC2=CC=CC=C2)N=C1C)[NH+](C)C	REAL300004331826	0	55	0.0	-60.43	422.08	9.79	-50.64
CC1=NN(CC2=CC=CC=C2)C(C)=C1C(NC(=O)[C@@H]1CC[N@H+](C)[C@@H]1C)C(=O)[O-]	REAL300004331850	0	56	0.0	-75.50	424.62	9.63	-65.87
CC1=NN(CC2=CC=CC=C2)C(C)=C1C(NC(=O)[C@@H]1CC[N@@H+](C)[C@@H]1C)C(=O)[O-]	REAL300004331850	1	56	0.0	-68.69	429.27	9.89	-58.80
CC[C@@H]1[C@@H](C(=O)NC(C(=O)[O-])C2=C(C)N(CC3=CC=CC=C3)N=C2C)CC[N@@H+]1C	REAL300004331851	0	59	0.0	-69.82	445.76	10.31	-59.51
CC[C@@H]1[C@@H](C(=O)NC(C(=O)[O-])C2=C(C)N(CC3=CC=CC=C3)N=C2C)CC[N@H+]1C	REAL300004331851	1	59	0.0	-73.47	450.30	10.61	-62.86
CC1=NN(CC2=CC=CC=C2)C(C)=C1C(NC(=O)C[NH+]1CCCC1)C(=O)[O-]	REAL300004331855	0	53	0.0	-59.84	416.61	9.88	-49.96
CC1=NN(CC2=CC=CC=C2)C(C)=C1C(NC(=O)CN1C=C[NH+]=C1C)C(=O)[O-]	REAL300004331856	1	51	0.0	-62.27	416.64	10.22	-52.05
CC1=NN(CC2=CC=CC=C2)C(C)=C1C(NC(=O)C[NH+]1CCC(C)CC1)C(=O)[O-]	REAL300004331870	0	59	0.0	-61.15	454.30	11.26	-49.89
CC1=NN(CC2=CC=CC=C2)C(C)=C1C(NC(=O)CCC1CCC[N@H+]1C)C(=O)[O-]	REAL300004331880	0	59	0.0	-70.04	458.97	11.28	-58.76
CC1=NN(CC2=CC=CC=C2)C(C)=C1C(NC(=O)CCC1CCC[N@@H+]1C)C(=O)[O-]	REAL300004331880	1	59	0.0	-71.28	453.16	10.78	-60.50
CC[NH+](CC)CC(=O)NC(C(=O)[O-])C1=C(C)N(CC2=CC=CC=C2)N=C1C	REAL300004331886	0	55	0.0	-60.14	420.33	9.72	-50.42
CC1=NN(CC2=CC=CC=C2)C(C)=C1C(NC(=O)C12CC[NH+](CC1)C2)C(=O)[O-]	REAL300004331905	0	54	0.0	-73.25	419.28	9.10	-64.15
CCC(C(=O)NC(C(=O)[O-])C1=C(C)N(CC2=CC=CC=C2)N=C1C)[NH+](C)C	REAL300004331907	0	55	0.0	-58.16	418.99	9.65	-48.51
CC1=NN(CC2=CC=CC=C2)C(C)=C1C(NC(=O)C12CC[N@H+](C1)CCC2)C(=O)[O-]	REAL300004331909	0	57	0.0	-71.90	431.79	9.95	-61.95
CC1=NN(CC2=CC=CC=C2)C(C)=C1C(NC(=O)C12CC[N@@H+](C1)CCC2)C(=O)[O-]	REAL300004331909	1	57	0.0	-82.12	427.94	9.96	-72.16
CC1=NN(CC2=CC=CC=C2)C(C)=C1C(NC(=O)C[NH+]1C(C)CCC1C)C(=O)[O-]	REAL300004331922	0	59	0.0	-57.86	447.72	10.70	-47.16
CC1=NN(CC2=CC=CC=C2)C(C)=C1C(NC(=O)C[N@@H+](C)C(C)C)C(=O)[O-]	REAL300004331934	0	55	0.0	-58.10	425.99	10.00	-48.10
CC1=NN(CC2=CC=CC=C2)C(C)=C1C(NC(=O)C[N@H+](C)C(C)C)C(=O)[O-]	REAL300004331934	1	55	0.0	-59.28	423.15	9.84	-49.44
CC[N@H+](CC(=O)NC(C(=O)[O-])C1=C(C)N(CC2=CC=CC=C2)N=C1C)C1CC1	REAL300004331939	0	56	0.0	-57.50	439.97	10.80	-46.70
CC[N@@H+](CC(=O)NC(C(=O)[O-])C1=C(C)N(CC2=CC=CC=C2)N=C1C)C1CC1	REAL300004331939	1	56	0.0	-58.44	440.55	10.82	-47.62
CC1=NN(CC2=CC=CC=C2)C(C)=C1C(NC(=O)[C@@H]1CCC[N@H+]1C)C(=O)[O-]	REAL300004331944	0	53	0.0	-59.39	415.90	9.69	-49.70
CC1=NN(CC2=CC=CC=C2)C(C)=C1C(NC(=O)[C@@H]1CCC[N@@H+]1C)C(=O)[O-]	REAL300004331944	1	53	0.0	-64.56	411.46	9.27	-55.29
CC1=NN(CC2=CC=CC=C2)C(C)=C1C(NC(=O)C[NH2+]C(C)(C)C)C(=O)[O-]	REAL300004331961	0	55	0.0	-60.42	427.69	8.35	-52.07
CC1=NN(CC2=CC=CC=C2)C(C)=C1C(NC(=O)C1CCC[N@H+]1C(C)C)C(=O)[O-]	REAL300004331976	0	59	0.0	-55.79	437.23	10.58	-45.21
CC1=NN(CC2=CC=CC=C2)C(C)=C1C(NC(=O)C1CCC[N@@H+]1C(C)C)C(=O)[O-]	REAL300004331976	1	59	0.0	-58.41	449.73	10.79	-47.62
CC1=NN(CC2=CC=CC=C2)C(C)=C1C(NC(=O)[C@H]1C[C@H]([NH+](C)C)C1)C(=O)[O-]	REAL300004332181	0	56	0.0	-68.12	435.02	10.22	-57.90
CC[N@@H+]1CCCC(C(=O)NC(C(=O)[O-])C2=C(C)N(CC3=CC=CC=C3)N=C2C)C1	REAL300004332189	0	59	0.0	-68.03	453.87	11.08	-56.95
CC[N@H+]1CCCC(C(=O)NC(C(=O)[O-])C2=C(C)N(CC3=CC=CC=C3)N=C2C)C1	REAL300004332189	1	59	0.0	-67.59	448.98	10.88	-56.71
CC1=NN(CC2=CC=CC=C2)C(C)=C1C(NC(=O)C1CCC[N@@H+](C)C1)C(=O)[O-]	REAL300004332191	0	56	0.0	-61.13	429.97	10.63	-50.50
CC1=NN(CC2=CC=CC=C2)C(C)=C1C(NC(=O)C1CCC[N@H+](C)C1)C(=O)[O-]	REAL300004332191	1	56	0.0	-72.89	431.66	10.22	-62.67
CC1=CC(F)=C(NC(=O)C2CC[NH+](CC3=CC=CC=C3)CC2)C=C1C(=O)[O-]	REAL300004333460	0	50	0.0	-81.43	395.98	11.46	-69.97
CC1=CC(F)=C(NC(=O)C2CCC[N@@H+]2CC2=CC=CC=C2)C=C1C(=O)[O-]	REAL300004334178	1	47	0.0	-67.59	375.12	10.81	-56.78
CC1=CC(F)=C(NC(=O)C2CCC[N@H+]2CC2=CC=CC=C2)C=C1C(=O)[O-]	REAL300004334178	1	47	0.0	-69.37	377.49	10.87	-58.50
CC1=CC(F)=C(NC(=O)C2CC[NH+](C3CC3)CC2)C=C1C(=O)[O-]	REAL300004335125	0	44	0.0	-76.17	344.34	9.10	-67.07
CC1=CC(F)=C(NC(=O)C2CCC[N@@H+]2C2CC2)C=C1C(=O)[O-]	REAL300004335155	1	41	0.0	-62.90	327.19	8.62	-54.28
CC1=CC(F)=C(NC(=O)C2CCC[N@H+]2C2CC2)C=C1C(=O)[O-]	REAL300004335155	1	41	0.0	-70.39	323.58	8.09	-62.30
CC1=[NH+]C=C2CCC(C(=O)NC3=C(F)C=C(C)C(C(=O)[O-])=C3)CN12	REAL300004335161	1	42	0.0	-65.08	339.16	8.87	-56.21
CC1=CC(F)=C(NC(=O)C(C[NH+]2CCCC2)C2=CC=CC=C2)C=C1C(=O)[O-]	REAL300004335162	0	50	0.0	-69.04	398.91	11.41	-57.63
CC1=NC(C[NH+]2CCC(C(=O)NC3=CC(C(=O)[O-])=C(C)C=C3F)CC2)=CS1	REAL300004335240	1	49	0.0	-79.11	399.37	9.12	-69.99
CC1=CC(F)=C(NC(=O)C(C)N2CC[NH+](C)CC2)C=C1C(=O)[O-]	REAL300004335241	1	45	0.0	-70.13	340.61	5.93	-64.20
CC1=CC(F)=C(NC(=O)CCC2=CC=C(OCC[NH+](C)C)C=C2)C=C1C(=O)[O-]	REAL300004335328	0	53	0.0	-81.27	428.75	10.98	-70.29
CC1=CC(F)=C(NC(=O)C2(C)CC[NH+](CC3=CC=CC=C3)CC2)C=C1C(=O)[O-]	REAL300004335341	0	53	0.0	-67.45	404.69	11.78	-55.67
CC1=CC(F)=C(NC(=O)C2=CN3C=[NH+]C=C3C=C2)C=C1C(=O)[O-]	REAL300004335399	0	35	0.0	-72.05	300.09	9.64	-62.41
CC1=CC(F)=C(NC(=O)C2(C[NH+](C)C)CCCCC2)C=C1C(=O)[O-]	REAL300004335432	0	49	0.0	-71.53	357.15	9.76	-61.77
CC1=CC(F)=C(NC(=O)CC[N@@H+](C)C2CCCCC2)C=C1C(=O)[O-]	REAL300004335437	0	49	0.0	-72.34	368.99	9.74	-62.60
CC1=CC(F)=C(NC(=O)CC[N@H+](C)C2CCCCC2)C=C1C(=O)[O-]	REAL300004335437	1	49	0.0	-74.67	373.10	9.83	-64.84
CC1=CC(F)=C(NC(=O)C2=CC=C(NC3=CC=[NH+]C=C3)C=C2)C=C1C(=O)[O-]	REAL300004335516	0	43	0.0	-83.90	358.09	8.75	-75.15
CC1=CC(F)=C(NC(=O)C2CCCC[N@@H+]2C2CCCC2)C=C1C(=O)[O-]	REAL300004335541	0	50	0.0	-64.10	362.36	10.06	-54.04
CC1=CC(F)=C(NC(=O)C2CCCC[N@H+]2C2CCCC2)C=C1C(=O)[O-]	REAL300004335541	1	50	0.0	-66.01	367.02	10.14	-55.87
CC1=CC(F)=C(NC(=O)C2CCC([NH+]3CCOCC3)CC2)C=C1C(=O)[O-]	REAL300004335542	0	51	0.0	-67.40	376.02	8.26	-59.14
CC1=[NH+]C=CN1CCCC(=O)NC1=C(F)C=C(C)C(C(=O)[O-])=C1	REAL300004335573	1	41	0.0	-69.60	341.54	9.04	-60.56
CC1=CC(F)=C(NC(=O)CCCC[NH+]2CCOCC2)C=C1C(=O)[O-]	REAL300004335574	1	47	0.0	-76.85	369.14	7.75	-69.10
CC[N@H+](CC1=CC=C(C(=O)NC2=CC(C(=O)[O-])=C(C)C=C2F)C=C1)C(C)C	REAL300004335576	0	52	0.0	-79.88	394.10	11.10	-68.78
CC[N@@H+](CC1=CC=C(C(=O)NC2=CC(C(=O)[O-])=C(C)C=C2F)C=C1)C(C)C	REAL300004335576	1	52	0.0	-82.46	392.10	10.93	-71.53
CC1=CC(F)=C(NC(=O)C2CC[N@H+](CC3=CC=CC=C3)C2)C=C1C(=O)[O-]	REAL300004335601	0	47	0.0	-71.56	373.76	10.52	-61.04
CC1=CC(F)=C(NC(=O)C2CC[N@@H+](CC3=CC=CC=C3)C2)C=C1C(=O)[O-]	REAL300004335601	1	47	0.0	-70.94	373.71	10.52	-60.42
CC1=CC(F)=C(NC(=O)C2CC[NH+](C3CCSC3)CC2)C=C1C(=O)[O-]	REAL300004335602	0	48	0.0	-82.67	374.71	9.87	-72.80
CC1=CC(F)=C(NC(=O)C(C2=CC=CC=C2)N2CC[NH+](C)CC2)C=C1C(=O)[O-]	REAL300004335630	1	52	0.0	-68.47	403.67	9.42	-59.05
CC1=CC(F)=C(NC(=O)CC2([NH+]3CCOCC3)CCCC2)C=C1C(=O)[O-]	REAL300004335631	0	51	0.0	-74.21	367.35	8.07	-66.14
CCC(C(=O)NC1=CC(C(=O)[O-])=C(C)C=C1F)[NH+](CC)CC	REAL300004335635	0	45	0.0	-62.49	339.41	8.58	-53.91
CC1=CC(F)=C(NC(=O)C(C)[N@H+](C)CC2=CC=CC=C2)C=C1C(=O)[O-]	REAL300004335637	1	46	0.0	-70.16	364.71	10.14	-60.02
CC1=CC(F)=C(NC(=O)C(C)[N@@H+](C)CC2=CC=CC=C2)C=C1C(=O)[O-]	REAL300004335637	1	46	0.0	-71.28	367.85	10.24	-61.04
CC1=CC(F)=C(NC(=O)C2CCC[N@H+](CCC3=CC=CC=C3)C2)C=C1C(=O)[O-]	REAL300004335648	0	53	0.0	-74.75	414.52	12.18	-62.57
CC1=CC(F)=C(NC(=O)C2CCC[N@@H+](CCC3=CC=CC=C3)C2)C=C1C(=O)[O-]	REAL300004335648	1	53	0.0	-63.25	407.33	12.40	-50.85
CC1=CC(F)=C(NC(=O)C2=CC=C(C[NH+](C)C)N=C2)C=C1C(=O)[O-]	REAL300004335674	0	42	0.0	-80.28	344.50	8.15	-72.13
CCC[NH+](CCC)CCCC(=O)NC1=CC(C(=O)[O-])=C(C)C=C1F	REAL300004335684	0	51	0.0	-72.37	389.01	10.07	-62.30
CC[N@H+](C)C(C(=O)NC1=CC(C(=O)[O-])=C(C)C=C1F)C1=CC=CC=C1	REAL300004335686	1	46	0.0	-63.51	363.16	10.24	-53.27
CC[N@@H+](C)C(C(=O)NC1=CC(C(=O)[O-])=C(C)C=C1F)C1=CC=CC=C1	REAL300004335686	1	46	0.0	-67.13	357.44	10.07	-57.06
CC[NH+](CC)C(C(=O)NC1=CC(C(=O)[O-])=C(C)C=C1F)C1=CC=CC=C1	REAL300004335691	0	49	0.0	-68.29	373.84	10.49	-57.80
CC1=CC(F)=C(NC(=O)CN2C=C[NH+]=C2C(C)C)C=C1C(=O)[O-]	REAL300004335698	1	41	0.0	-65.77	340.36	8.97	-56.80
CC1=CC(F)=C(NC(=O)C(C2=CC=C(Cl)C=C2)[NH+](C)C)C=C1C(=O)[O-]	REAL300004335702	1	43	0.0	-68.07	361.30	10.13	-57.94
CC1=CC(F)=C(NC(=O)C2=CC=C(C[NH+]3CCCC3)C=C2)C=C1C(=O)[O-]	REAL300004335715	0	47	0.0	-85.44	377.64	10.89	-74.55
CC1=CC(F)=C(NC(=O)C2=CC=CC(C[NH+]3CCCCC3)=C2)C=C1C(=O)[O-]	REAL300004335722	0	50	0.0	-73.88	390.28	11.47	-62.41
CCN1CCC([NH+]2CCC(C(=O)NC3=CC(C(=O)[O-])=C(C)C=C3F)CC2)CC1	REAL300004335728	0	58	0.0	-74.86	420.17	8.72	-66.14
CC1=CC(F)=C(NC(=O)CC2C[N@H+](CC3=CC=CC=C3)CCO2)C=C1C(=O)[O-]	REAL300004335748	1	51	0.0	-84.25	398.43	10.55	-73.70
CC1=CC(F)=C(NC(=O)CC2C[N@@H+](CC3=CC=CC=C3)CCO2)C=C1C(=O)[O-]	REAL300004335748	1	51	0.0	-81.81	407.73	10.69	-71.12
CC1=CC(F)=C(NC(=O)C2CCCC[N@@H+]2CC2=CC=CC=C2)C=C1C(=O)[O-]	REAL300004335763	1	50	0.0	-68.72	392.56	11.37	-57.35
CC1=CC(F)=C(NC(=O)C2CCCC[N@H+]2CC2=CC=CC=C2)C=C1C(=O)[O-]	REAL300004335763	1	50	0.0	-68.00	383.59	11.21	-56.79
CC1=C(C(=O)NC2=C(F)C=C(C)C(C(=O)[O-])=C2)C=NN1C1=CC=[NH+]C=C1	REAL300004335765	1	41	0.0	-79.43	344.74	8.00	-71.43
CC1=CC(F)=C(NC(=O)C2=CC=C(C[NH+]3CCCCC3)C=C2)C=C1C(=O)[O-]	REAL300004335773	0	50	0.0	-83.90	390.27	11.48	-72.42
CC1=CC(F)=C(NC(=O)C2=NOC(C[NH+]3CCCC3)=C2)C=C1C(=O)[O-]	REAL300004335786	1	43	0.0	-77.76	353.98	8.24	-69.52
CC1=CC(F)=C(NC(=O)C2=CC=C(CC[NH+](C)C)C=C2)C=C1C(=O)[O-]	REAL300004335787	0	46	0.0	-86.46	371.21	10.47	-75.99
CC1=CC(F)=C(NC(=O)C(C)[NH+]2CCC(CC3=CC=CC=C3)CC2)C=C1C(=O)[O-]	REAL300004335812	1	56	0.0	-68.64	428.71	12.62	-56.02
CC1=CC(F)=C(NC(=O)C[N@@H+](C)CC(C)(C)C)C=C1C(=O)[O-]	REAL300004335864	0	45	0.0	-67.61	338.10	8.57	-59.04
CC1=CC(F)=C(NC(=O)C[N@H+](C)CC(C)(C)C)C=C1C(=O)[O-]	REAL300004335864	1	45	0.0	-69.75	344.11	8.84	-60.91
CC1=CC(F)=C(NC(=O)C[N@H+](C)CCC2=CC=CC=C2)C=C1C(=O)[O-]	REAL300004335866	1	46	0.0	-72.73	373.00	10.68	-62.05
CC1=CC(F)=C(NC(=O)C[N@@H+](C)CCC2=CC=CC=C2)C=C1C(=O)[O-]	REAL300004335866	1	46	0.0	-70.66	369.70	10.57	-60.09
COCCOCC[N@H+](C)CCC(=O)NC1=CC(C(=O)[O-])=C(C)C=C1F	REAL300004335867	0	50	0.0	-71.52	398.62	6.75	-64.77
COCCOCC[N@@H+](C)CCC(=O)NC1=CC(C(=O)[O-])=C(C)C=C1F	REAL300004335867	1	50	0.0	-75.46	402.87	6.86	-68.60
CC1=CC(F)=C(NC(=O)CC2(O)CCC[N@@H+](C)C2)C=C1C(=O)[O-]	REAL300004335871	0	44	0.0	-67.17	334.60	6.27	-60.90
CC1=CC(F)=C(NC(=O)CC2(O)CCC[N@H+](C)C2)C=C1C(=O)[O-]	REAL300004335871	1	44	0.0	-65.03	345.33	6.50	-58.53
CC1=CC(F)=C(NC(=O)CCC[NH+]2CCN(C3=CC=CC=C3)CC2)C=C1C(=O)[O-]	REAL300004335888	0	55	0.0	-77.54	425.16	10.29	-67.25
CCCCCC[N@H+](C)CC(=O)NC1=CC(C(=O)[O-])=C(C)C=C1F	REAL300004335892	0	48	0.0	-71.21	378.41	10.00	-61.21
CCCCCC[N@@H+](C)CC(=O)NC1=CC(C(=O)[O-])=C(C)C=C1F	REAL300004335892	1	48	0.0	-71.07	377.59	10.00	-61.07
CC1=CC(F)=C(NC(=O)C23CCC[NH+]2CCC3)C=C1C(=O)[O-]	REAL300004335902	0	41	0.0	-73.42	319.00	8.19	-65.23
CC1=CC(F)=C(NC(=O)C2=CC3=C[NH+]=CN3C=C2)C=C1C(=O)[O-]	REAL300004335910	1	35	0.0	-81.20	304.71	9.75	-71.45
CC1=CC(F)=C(NC(=O)C[N@@H+](C)C2CCSC2)C=C1C(=O)[O-]	REAL300004335927	1	41	0.0	-74.94	334.18	8.48	-66.46
CC1=CC(F)=C(NC(=O)C[N@H+](C)C2CCSC2)C=C1C(=O)[O-]	REAL300004335927	1	41	0.0	-70.99	329.18	8.39	-62.60
CC1=CC(F)=C(NC(=O)CCN2CC[NH+](C(C)C)CC2)C=C1C(=O)[O-]	REAL300004335942	0	51	0.0	-75.09	390.05	7.41	-67.68
CC1=CC(F)=C(NC(=O)CCCN2CC[NH+](C(C)C)CC2)C=C1C(=O)[O-]	REAL300004335943	0	54	0.0	-72.61	411.54	8.22	-64.39
CC1=CC(F)=C(NC(=O)CCC[NH+]2CCN(C(C)C)CC2)C=C1C(=O)[O-]	REAL300004335943	1	54	0.0	-72.89	403.73	7.90	-64.99
CC1=CC(F)=C(NC(=O)C2CCCC3CCC[N@@H+]32)C=C1C(=O)[O-]	REAL300004335944	0	44	0.0	-67.71	330.61	8.77	-58.94
CC1=CC(F)=C(NC(=O)C2CCCC3CCC[N@H+]32)C=C1C(=O)[O-]	REAL300004335944	1	44	0.0	-59.82	334.76	8.97	-50.85
CC1=CC(F)=C(NC(=O)C2=CN(CC[NH+](C)C)N=C2)C=C1C(=O)[O-]	REAL300004335946	0	43	0.0	-81.09	355.19	7.65	-73.44
CC1=CC=CC(N2CC[NH+](CCC(=O)NC3=CC(C(=O)[O-])=C(C)C=C3F)CC2)=C1	REAL300004335954	0	55	0.0	-77.75	428.89	10.24	-67.51
CC1=CC(F)=C(NC(=O)CC[NH+]2CCN(C3=CC=CC=C3)CC2)C=C1C(=O)[O-]	REAL300004335956	0	52	0.0	-75.61	403.37	9.47	-66.14
CC1=CC(F)=C(NC(=O)C2CCC[N@H+](CC3=CC=CN=C3)C2)C=C1C(=O)[O-]	REAL300004335959	0	49	0.0	-72.46	379.50	9.74	-62.72
CC1=CC(F)=C(NC(=O)C2CCC[N@@H+](CC3=CC=CN=C3)C2)C=C1C(=O)[O-]	REAL300004335959	1	49	0.0	-74.31	384.68	9.83	-64.48
CC1=CC(F)=C(NC(=O)CC2CC[N@H+](CC3=CC=CC=C3)C2)C=C1C(=O)[O-]	REAL300004335988	0	50	0.0	-77.51	395.71	11.35	-66.16
CC1=CC(F)=C(NC(=O)CC2CC[N@@H+](CC3=CC=CC=C3)C2)C=C1C(=O)[O-]	REAL300004335988	1	50	0.0	-78.15	395.54	11.37	-66.78
CC1=CC(F)=C(NC(=O)C2=NN(CC[NH+](C)C)C=C2)C=C1C(=O)[O-]	REAL300004336004	0	43	0.0	-88.20	355.25	7.66	-80.54
CC1=CC(F)=C(NC(=O)C2=CC=NN2CC[NH+](C)C)C=C1C(=O)[O-]	REAL300004336005	0	43	0.0	-56.38	349.85	7.62	-48.76
CCC1=[NH+]C=CN1C(C)CC(=O)NC1=CC(C(=O)[O-])=C(C)C=C1F	REAL300004336011	1	44	0.0	-65.50	356.52	9.35	-56.15
CC[C@@H]1[C@@H](C(=O)NC2=CC(C(=O)[O-])=C(C)C=C2F)CC[N@@H+]1C	REAL300004336014	0	43	0.0	-74.10	330.21	7.93	-66.17
CC[C@@H]1[C@@H](C(=O)NC2=CC(C(=O)[O-])=C(C)C=C2F)CC[N@H+]1C	REAL300004336014	1	43	0.0	-71.61	332.12	8.14	-63.47
CC1=CC(F)=C(NC(=O)C2=NNC(C3CCC[N@H+]3C)=C2)C=C1C(=O)[O-]	REAL300004336017	1	44	0.0	-81.37	359.19	7.28	-74.09
CC1=CC(F)=C(NC(=O)C2=NNC(C3CCC[N@@H+]3C)=C2)C=C1C(=O)[O-]	REAL300004336017	1	44	0.0	-77.22	351.08	6.71	-70.51
CC1=CC(F)=C(NC(=O)C2C[N@@H+](C)CC(C)O2)C=C1C(=O)[O-]	REAL300004336026	1	41	0.0	-84.00	325.12	7.28	-76.72
CC1=CC(F)=C(NC(=O)C2C[N@H+](C)CC(C)O2)C=C1C(=O)[O-]	REAL300004336026	1	41	0.0	-85.59	320.88	6.79	-78.80
CC1=CC(F)=C(NC(=O)C2CCC[N@H+](CC3=CC=CC(F)=C3)C2)C=C1C(=O)[O-]	REAL300004336032	0	50	0.0	-73.12	390.98	11.57	-61.55
CC1=CC(F)=C(NC(=O)C2CCC[N@@H+](CC3=CC=CC(F)=C3)C2)C=C1C(=O)[O-]	REAL300004336032	1	50	0.0	-68.18	396.16	11.66	-56.52
CC1=CC(F)=C(NC(=O)C(C)C[NH+]2CCOCC2)C=C1C(=O)[O-]	REAL300004336038	1	44	0.0	-73.71	345.81	6.95	-66.76
CC1=CC(F)=C(NC(=O)CC[NH+]2CCN(C3=CC=CC=N3)CC2)C=C1C(=O)[O-]	REAL300004336039	0	51	0.0	-77.99	405.24	8.99	-69.00
CC1=CC(F)=C(NC(=O)C[NH+]2CCC(C)CC2)C=C1C(=O)[O-]	REAL300004336049	1	43	0.0	-70.73	336.54	8.74	-61.99
CC[N@@H+]1CCOC(C(=O)NC2=CC(C(=O)[O-])=C(C)C=C2F)C1	REAL300004336064	1	41	0.0	-83.68	329.97	7.24	-76.44
CC[N@H+]1CCOC(C(=O)NC2=CC(C(=O)[O-])=C(C)C=C2F)C1	REAL300004336064	1	41	0.0	-72.58	319.02	6.96	-65.62
CC1=CC(F)=C(NC(=O)C2CC[N@@H+](C3CCCCC3)C2)C=C1C(=O)[O-]	REAL300004336104	0	50	0.0	-69.84	376.35	10.07	-59.77
CC1=CC(F)=C(NC(=O)C2CC[N@H+](C3CCCCC3)C2)C=C1C(=O)[O-]	REAL300004336104	1	50	0.0	-72.90	379.95	10.14	-62.76
CC1=CC(F)=C(NC(=O)CCC2CCC[N@H+]2C)C=C1C(=O)[O-]	REAL300004336111	0	43	0.0	-70.02	331.57	8.17	-61.85
CC1=CC(F)=C(NC(=O)CCC2CCC[N@@H+]2C)C=C1C(=O)[O-]	REAL300004336111	1	43	0.0	-72.09	334.84	8.21	-63.88
CC1=CC(F)=C(NC(=O)C23CCC[NH+](CCC2)C3)C=C1C(=O)[O-]	REAL300004336124	0	44	0.0	-72.60	330.84	8.41	-64.19
CC1=CC(F)=C(NC(=O)C2CCC3CCCC[N@@H+]32)C=C1C(=O)[O-]	REAL300004336129	0	44	0.0	-67.72	333.82	8.72	-59.00
CC1=CC(F)=C(NC(=O)C2CCC3CCCC[N@H+]32)C=C1C(=O)[O-]	REAL300004336129	1	44	0.0	-64.75	341.14	9.11	-55.64
CC1=CC(F)=C(NC(=O)C(C)(C)C[NH+]2CCOCC2)C=C1C(=O)[O-]	REAL300004336137	0	47	0.0	-67.66	351.89	7.24	-60.42
CC1=CC(F)=C(NC(=O)C2CC[N@@H+](C)CC2C2=CN(C)N=C2)C=C1C(=O)[O-]	REAL300004336142	0	50	0.0	-84.74	390.41	8.60	-76.14
CC1=CC(F)=C(NC(=O)C2CC[N@H+](C)CC2C2=CN(C)N=C2)C=C1C(=O)[O-]	REAL300004336142	1	50	0.0	-85.28	386.89	8.79	-76.49
CC1=CC(F)=C(NC(=O)C2=CC=CC(CN3CC[NH+](C)CC3)=C2)C=C1C(=O)[O-]	REAL300004336147	0	52	0.0	-79.83	406.46	9.06	-70.77
CC1=CC(F)=C(NC(=O)C2=CC=C(CN3CC[NH+](C)CC3)C=C2)C=C1C(=O)[O-]	REAL300004336148	0	52	0.0	-82.79	411.45	9.17	-73.62
CC1=CC(F)=C(NC(=O)C2=CC=C(C[NH+]3CCN(C)CC3)C=C2)C=C1C(=O)[O-]	REAL300004336148	1	52	0.0	-84.35	406.80	8.93	-75.42
CC[NH+](CC)CCOC1=CC=C(C(=O)NC2=CC(C(=O)[O-])=C(C)C=C2F)C=C1	REAL300004336149	0	53	0.0	-80.38	409.23	10.48	-69.90
CC1=CC(F)=C(NC(=O)C2CC[NH+](C(C)C)CC2)C=C1C(=O)[O-]	REAL300004336157	0	46	0.0	-76.54	353.80	9.08	-67.46
CC1=CC(F)=C(NC(=O)C23CC[N@H+](C2)CCC3)C=C1C(=O)[O-]	REAL300004336244	0	41	0.0	-72.53	312.24	7.34	-65.19
CC1=CC(F)=C(NC(=O)C23CC[N@@H+](C2)CCC3)C=C1C(=O)[O-]	REAL300004336244	1	41	0.0	-72.78	311.64	7.36	-65.42
CC1=CC(F)=C(NC(=O)C[NH+]2C(C)CCC2C)C=C1C(=O)[O-]	REAL300004336297	1	43	0.0	-65.41	327.82	8.14	-57.27
CC1=CC(F)=C(NC(=O)C2=CC=CC(C[NH+](C)C)=C2)C=C1C(=O)[O-]	REAL300004336298	0	43	0.0	-75.81	348.77	9.62	-66.19
CC1=CC(F)=C(NC(=O)C2CCC[N@H+](CC3=CC=CC=C3)C2)C=C1C(=O)[O-]	REAL300004336299	0	50	0.0	-66.27	384.59	11.50	-54.77
CC1=CC(F)=C(NC(=O)C2CCC[N@@H+](CC3=CC=CC=C3)C2)C=C1C(=O)[O-]	REAL300004336299	1	50	0.0	-68.85	388.69	11.61	-57.24
C#CC[NH+]1CCC(C(=O)NC2=CC(C(=O)[O-])=C(C)C=C2F)CC1	REAL300004336369	0	42	0.0	-79.34	344.16	9.04	-70.30
CCC[N@@H+]1CCCCC1C(=O)NC1=CC(C(=O)[O-])=C(C)C=C1F	REAL300004336371	1	46	0.0	-65.26	341.37	8.94	-56.32
CCC[N@H+]1CCCCC1C(=O)NC1=CC(C(=O)[O-])=C(C)C=C1F	REAL300004336371	1	46	0.0	-65.38	341.12	8.96	-56.42
CC1=CC(F)=C(NC(=O)C2=CC=CC=C2C[NH+](C)C)C=C1C(=O)[O-]	REAL300004336372	0	43	0.0	-54.21	341.50	9.83	-44.38
CC[NH+]1CCN(CCC(=O)NC2=CC(C(=O)[O-])=C(C)C=C2F)CC1	REAL300004336374	0	48	0.0	-74.98	368.02	6.65	-68.33
CCN1CC[NH+](CCC(=O)NC2=CC(C(=O)[O-])=C(C)C=C2F)CC1	REAL300004336374	1	48	0.0	-71.82	369.48	6.80	-65.02
CC1=CC(F)=C(NC(=O)C(C(C)C)[NH+]2CCCCC2)C=C1C(=O)[O-]	REAL300004336376	0	49	0.0	-64.28	362.01	9.88	-54.40
CC1=CC(F)=C(NC(=O)C(C2=CC=CC=C2)[NH+](C)C)C=C1C(=O)[O-]	REAL300004336377	1	43	0.0	-66.87	349.41	9.73	-57.14
CC1=CC(F)=C(NC(=O)C2(O)CC[N@H+](CC3=CC=CC=C3)C2)C=C1C(=O)[O-]	REAL300004336381	0	48	0.0	-67.62	384.37	7.60	-60.02
CC1=CC(F)=C(NC(=O)C2(O)CC[N@@H+](CC3=CC=CC=C3)C2)C=C1C(=O)[O-]	REAL300004336381	1	48	0.0	-68.33	383.36	7.60	-60.73
CC1=CC(F)=C(NC(=O)CCN2C=C[NH+]=C2C(C)C)C=C1C(=O)[O-]	REAL300004336387	1	44	0.0	-64.94	355.98	9.29	-55.65
CC1=CC(F)=C(NC(=O)C2=C(C[NH+](C)C)C3=CC=CC=C3O2)C=C1C(=O)[O-]	REAL300004336388	0	46	0.0	-57.74	375.21	9.98	-47.76
CC1=CC(F)=C(NC(=O)C2CCC[N@@H+]2C2CCCC2)C=C1C(=O)[O-]	REAL300004336394	0	47	0.0	-72.05	350.30	9.50	-62.55
CC1=CC(F)=C(NC(=O)C2CCC[N@H+]2C2CCCC2)C=C1C(=O)[O-]	REAL300004336394	1	47	0.0	-71.59	353.36	9.57	-62.02
CC1=CC(F)=C(NC(=O)C(C)[NH+]2CCCCCC2)C=C1C(=O)[O-]	REAL300004336425	0	46	0.0	-65.54	342.39	8.67	-56.87
CC1=CC(F)=C(NC(=O)C2=CC=C3NC4=C(C[N@H+](C)CC4)C3=C2)C=C1C(=O)[O-]	REAL300004336463	1	48	0.0	-80.59	384.04	10.04	-70.55
CC1=CC(F)=C(NC(=O)C2=CC=C3NC4=C(C[N@@H+](C)CC4)C3=C2)C=C1C(=O)[O-]	REAL300004336463	1	48	0.0	-80.24	383.73	10.03	-70.21
CC[NH+](CC)CC1=CC=C(C(=O)NC2=CC(C(=O)[O-])=C(C)C=C2F)O1	REAL300004336519	0	46	0.0	-78.17	369.77	9.30	-68.87
CC1=CC(F)=C(NC(=O)CCCC[NH+]2CCCC2)C=C1C(=O)[O-]	REAL300004336520	0	46	0.0	-73.79	362.20	9.46	-64.33
CC1=CC=C(N2CCC(C(=O)NC3=CC(C(=O)[O-])=C(C)C=C3F)CC2)[NH+]=C1	REAL300004336522	1	49	0.0	-73.11	384.38	9.19	-63.92
CC1=CC(F)=C(NC(=O)C[N@@H+](C)CC2=CC=CC=C2)C=C1C(=O)[O-]	REAL300004336523	1	43	0.0	-72.54	347.22	9.73	-62.81
CC1=CC(F)=C(NC(=O)C[N@H+](C)CC2=CC=CC=C2)C=C1C(=O)[O-]	REAL300004336523	1	43	0.0	-72.22	346.62	9.74	-62.48
CC1=CC(F)=C(NC(=O)C2=CC=C(N3CC[NH+](C(C)C)CC3)C=C2)C=C1C(=O)[O-]	REAL300004336527	0	55	0.0	-84.95	420.86	10.11	-74.84
CC1=CC(F)=C(NC(=O)C2=NOC(C[NH+](C)C)=C2)C=C1C(=O)[O-]	REAL300004336578	1	39	0.0	-79.39	328.65	7.11	-72.28
CC1=CC(F)=C(NC(=O)C2C[N@@H+](CC3=CC=CC=C3)CC2C)C=C1C(=O)[O-]	REAL300004336582	0	50	0.0	-76.81	395.91	11.20	-65.61
CC1=CC(F)=C(NC(=O)C2C[N@H+](CC3=CC=CC=C3)CC2C)C=C1C(=O)[O-]	REAL300004336582	1	50	0.0	-78.06	394.77	11.21	-66.85
CC1=CC(F)=C(NC(=O)C2CCC[N@H+]2C(C)C)C=C1C(=O)[O-]	REAL300004336601	1	43	0.0	-67.54	323.19	8.16	-59.38
CC1=CC(F)=C(NC(=O)C2CCC[N@@H+]2C(C)C)C=C1C(=O)[O-]	REAL300004336601	1	43	0.0	-68.75	325.30	8.28	-60.47
CC1=CC(F)=C(NC(=O)C=CC2=CC=C(OCC[NH+](C)C)C=C2)C=C1C(=O)[O-]	REAL300004336608	0	51	0.0	-85.26	417.15	10.71	-74.55
CC1=CC(F)=C(NC(=O)COC2CC[NH+](C)CC2)C=C1C(=O)[O-]	REAL300004336629	0	44	0.0	-82.36	354.63	8.24	-74.12
CC1=CC(F)=C(NC(=O)C2=CC=C(C[NH+]3CCCCC3)O2)C=C1C(=O)[O-]	REAL300004336634	0	47	0.0	-79.64	376.05	9.82	-69.82
CC1=CC(F)=C(NC(=O)[C@H]2C[N@@H+](C(C)(C)C)C[C@@H]2C(F)(F)F)C=C1C(=O)[O-]	REAL300004336679	0	49	0.0	-73.33	383.37	9.31	-64.02
CC1=CC(F)=C(NC(=O)[C@H]2C[N@H+](C(C)(C)C)C[C@@H]2C(F)(F)F)C=C1C(=O)[O-]	REAL300004336679	1	49	0.0	-66.51	383.77	9.39	-57.12
CCC[N@@H+]1CCCC(C(=O)NC2=CC(C(=O)[O-])=C(C)C=C2F)C1	REAL300004336831	0	46	0.0	-69.61	354.07	9.14	-60.47
CCC[N@H+]1CCCC(C(=O)NC2=CC(C(=O)[O-])=C(C)C=C2F)C1	REAL300004336831	1	46	0.0	-69.50	354.58	9.15	-60.35
CC1=CC(F)=C(NC(=O)C2CCC[N@H+]2CC(C)C)C=C1C(=O)[O-]	REAL300004336864	0	46	0.0	-68.55	344.88	9.23	-59.32
CC1=CC(F)=C(NC(=O)C2CCC[N@@H+]2CC(C)C)C=C1C(=O)[O-]	REAL300004336864	1	46	0.0	-67.37	358.31	9.41	-57.96
CC1=CC(F)=C(NC(=O)[C@]23CC[C@H]2C[N@H+](CC2=CC=CC=C2)C3)C=C1C(=O)[O-]	REAL300004336967	0	51	0.0	-75.52	399.64	11.62	-63.90
CC1=CC(F)=C(NC(=O)[C@]23CC[C@H]2C[N@@H+](CC2=CC=CC=C2)C3)C=C1C(=O)[O-]	REAL300004336967	1	51	0.0	-81.38	402.40	11.72	-69.66
CC1=CC(F)=C(NC(=O)C2CCC[N@@H+](C(C)C)C2)C=C1C(=O)[O-]	REAL300004337105	0	46	0.0	-61.46	342.34	9.11	-52.35
CC1=CC(F)=C(NC(=O)C2CCC[N@H+](C(C)C)C2)C=C1C(=O)[O-]	REAL300004337105	1	46	0.0	-61.75	343.46	9.13	-52.62
CC1=CC(F)=C(NC(=O)C2C[N@@H+](C)CC2C(F)(F)F)C=C1C(=O)[O-]	REAL300004337106	0	40	0.0	-74.91	323.42	7.95	-66.96
CC1=CC(F)=C(NC(=O)C2C[N@H+](C)CC2C(F)(F)F)C=C1C(=O)[O-]	REAL300004337106	1	40	0.0	-77.47	328.23	7.63	-69.84
CC1=C(C)[NH+]=C(CCC(=O)NC2=C(F)C=C(C)C(C(=O)[O-])=C2)N1	REAL300004337130	1	41	0.0	-66.08	341.10	7.44	-58.64
CC1=CC(F)=C(NC(=O)C2=CC=CC(CC[NH+](C)C)=C2)C=C1C(=O)[O-]	REAL300004337635	0	46	0.0	-77.43	371.21	10.46	-66.97
CC1=CC(F)=C(NC(=O)C2=CC=C(OCC[NH+](C)C)C=C2)C=C1C(=O)[O-]	REAL300004337643	0	47	0.0	-82.05	378.51	9.40	-72.65
CC1=CC(F)=C(NC(=O)CC2CC[NH+](CC3=CC=CC=C3)CC2)C=C1C(=O)[O-]	REAL300004337744	0	53	0.0	-68.45	410.33	12.08	-56.37
CC1=CC(F)=C(NC(=O)C2=CC=C(CN3CCOC(C)C3)C=C2)C=C1C(=O)[O-]	REAL300004337746	0	51	0.0	-86.42	395.45	9.81	-76.61
CC1=CC(F)=C(NC(=O)C2=CC=C(C[N@@H+]3CCOC(C)C3)C=C2)C=C1C(=O)[O-]	REAL300004337746	1	51	0.0	-87.58	399.81	9.90	-77.68
CC1=CC(F)=C(NC(=O)C2=CC=C(C[N@H+]3CCOC(C)C3)C=C2)C=C1C(=O)[O-]	REAL300004337746	1	51	0.0	-87.58	399.81	9.90	-77.68
CC1=CC(F)=C(NC(=O)[C@H]2CC[C@@H]([NH+](C)C)CC2)C=C1C(=O)[O-]	REAL300004337793	0	46	0.0	-67.60	343.38	8.82	-58.78
CC1=[NH+]C=C2C=CC(C(=O)NC3=C(F)C=C(C)C(C(=O)[O-])=C3)=CN12	REAL300004337797	0	38	0.0	-68.47	321.51	9.42	-59.05
CC1=CC(F)=C(NC(=O)C2CCC[N@@H+](CC(C)C)C2)C=C1C(=O)[O-]	REAL300004337861	0	49	0.0	-70.21	371.65	9.87	-60.34
CC1=CC(F)=C(NC(=O)C2CCC[N@H+](CC(C)C)C2)C=C1C(=O)[O-]	REAL300004337861	1	49	0.0	-64.86	368.17	10.12	-54.74
CC[N@@H+]1CCCC(C(=O)NC2=CC(C(=O)[O-])=C(C)C=C2F)C1	REAL300004337862	0	43	0.0	-70.70	337.69	8.49	-62.21
CC[N@H+]1CCCC(C(=O)NC2=CC(C(=O)[O-])=C(C)C=C2F)C1	REAL300004337862	1	43	0.0	-68.91	333.08	8.41	-60.50
CC1=CC(F)=C(NC(=O)C2=CC=C(C[NH+](C)C)O2)C=C1C(=O)[O-]	REAL300004337868	1	40	0.0	-80.87	334.49	7.95	-72.92
CC1=CC(F)=C(NC(=O)C(C)(C)C2CCC[N@@H+](C)C2)C=C1C(=O)[O-]	REAL300004337874	0	49	0.0	-77.25	363.62	9.32	-67.93
CC1=CC(F)=C(NC(=O)C(C)(C)C2CCC[N@H+](C)C2)C=C1C(=O)[O-]	REAL300004337874	1	49	0.0	-74.77	359.94	9.24	-65.53
O=C([O-])C1CCC[N@H+](CC(=O)NCC2(O)CCC3=CC(F)=CC=C32)C1	REAL300004337959	1	48	0.0	-53.61	372.53	6.35	-47.26
CCC[NH+]1CCN(C2=CC=C(NC(=O)CCCC(=O)[O-])C(OCC)=C2)CC1	REAL300004338081	0	58	0.0	-79.23	437.20	8.48	-70.75
CCC[NH+]1CCN(C2=CC=C(NC(=O)CC(C)CC(=O)[O-])C(OCC)=C2)CC1	REAL300004338082	0	61	0.0	-78.63	449.01	8.93	-69.70
CCC[NH+]1CCN(C2=CC=C(NC(=O)COCC(=O)[O-])C(OCC)=C2)CC1	REAL300004338083	0	56	0.0	-81.56	429.33	7.64	-73.92
CCC[NH+]1CCN(C2=CC=C(NC(=O)[C@H]3CC[C@H]3C(=O)[O-])C(OCC)=C2)CC1	REAL300004338084	0	59	0.0	-86.07	436.50	9.72	-76.35
CCC[NH+]1CCN(C2=CC=C(NC(=O)[C@H]3CC[C@H]3C(=O)[O-])C(OCC)=C2)CC1	REAL300004338085	0	59	0.0	-86.07	436.50	9.72	-76.35
CCC[NH+]1CCN(C2=CC=C(NC(=O)[C@H]3C[C@H]3C(=O)[O-])C(OCC)=C2)CC1	REAL300004338086	0	56	0.0	-81.76	421.67	8.95	-72.81
CCC[NH+]1CCN(C2=CC=C(NC(=O)C(CC)C(=O)[O-])C(OCC)=C2)CC1	REAL300004338087	0	58	0.0	-71.62	429.47	8.35	-63.27
CCC[NH+]1CCN(C2=CC=C(NC(=O)C(C(=O)[O-])C(C)C)C(OCC)=C2)CC1	REAL300004338088	0	61	0.0	-71.19	442.78	9.02	-62.17
CCC[NH+]1CCN(C2=CC=C(NC(=O)[C@@H]3C[C@H]3C(=O)[O-])C(OCC)=C2)CC1	REAL300004338089	0	56	0.0	-77.07	428.05	8.44	-68.63
CCC[NH+]1CCN(C2=CC=C(NC(=O)[C@H]3C[C@@H](C(=O)[O-])C3)C(OCC)=C2)CC1	REAL300004338090	0	59	0.0	-80.24	441.33	8.88	-71.36
CCCC(C(=O)[O-])C(=O)NC1=CC=C(N2CC[NH+](CCC)CC2)C=C1OCC	REAL300004338091	0	61	0.0	-74.72	455.97	9.07	-65.65
CCC[NH+]1CCN(C2=CC=C(NC(=O)C(OC)C(=O)[O-])C(OCC)=C2)CC1	REAL300004338092	0	56	0.0	-75.20	425.18	7.50	-67.70
CCC[NH+]1CCN(C2=CC=C(NC(=O)[C@@]3(C)C[C@H]3C(=O)[O-])C(OCC)=C2)CC1	REAL300004338093	0	59	0.0	-86.19	440.03	9.84	-76.35
CCC[NH+]1CCN(C2=CC=C(NC(=O)C(C)C(=O)[O-])C(OCC)=C2)CC1	REAL300004338094	0	55	0.0	-79.23	410.92	8.42	-70.81
O=C([O-])C1=CC=C(C(=O)N2CCN(C3=CC=[NH+]C4=CC=CC=C43)CC2)C=C1	REAL300004338095	0	46	0.0	-68.78	367.37	9.27	-59.51
O=C([O-])COC1=CC=CC(C(=O)N2CCN(C3=CC=[NH+]C4=CC=CC=C43)CC2)=C1	REAL300004338096	0	50	0.0	-74.77	398.46	9.54	-65.23
O=C([O-])C1=CC=CC(C(=O)N2CCN(C3=CC=[NH+]C4=CC=CC=C43)CC2)=C1	REAL300004338097	0	46	0.0	-77.39	360.45	8.78	-68.61
O=C([O-])C1=CC=C(C(=O)N2CCN(C3=CC=[NH+]C4=CC=CC=C43)CC2)S1	REAL300004338098	0	43	0.0	-65.53	360.33	8.42	-57.11
O=C([O-])C1=CC=CC(C(=O)N2CCN(C3=CC=[NH+]C4=CC=CC=C43)CC2)=N1	REAL300004338099	0	45	0.0	-61.11	357.74	7.84	-53.27
O=C([O-])C1=CC=C(CCC(=O)N2CCN(C3=CC=[NH+]C4=CC=CC=C43)CC2)C=C1	REAL300004338100	0	52	0.0	-74.52	408.44	10.70	-63.82
O=C([O-])C1=CC(C(=O)N2CCN(C3=CC=[NH+]C4=CC=CC=C43)CC2)=CC=N1	REAL300004338101	0	45	0.0	-68.01	365.19	7.57	-60.44
O=C([O-])C1=CC=C(C=CC(=O)N2CCN(C3=CC=[NH+]C4=CC=CC=C43)CC2)C=C1	REAL300004338102	0	50	0.0	-74.24	402.60	10.83	-63.41
O=C([O-])C1=CC=C(C(=O)N2CCN(C3=CC=[NH+]C4=CC=CC=C43)CC2)O1	REAL300004338103	0	43	0.0	-59.01	352.40	7.94	-51.07
O=C([O-])C1=CC=CC=C1CCC(=O)N1CCN(C2=CC=[NH+]C3=CC=CC=C32)CC1	REAL300004338104	0	52	0.0	-65.19	406.62	10.90	-54.29
O=C([O-])C1=CC=CC(CC(=O)N2CCN(C3=CC=[NH+]C4=CC=CC=C43)CC2)=C1	REAL300004338105	0	49	0.0	-84.06	387.05	9.88	-74.18
O=C([O-])C1(C(=O)N2CCN(C3=CC=[NH+]C4=CC=CC=C43)CC2)CC1	REAL300004338106	0	43	0.0	-63.05	340.73	7.82	-55.23
O=C([O-])C1(C(=O)N2CCN(C3=CC=[NH+]C4=CC=CC=C43)CC2)CC1	REAL300004338107	0	43	0.0	-63.05	340.73	7.82	-55.23
O=C([O-])C1CCCC(C(=O)N2CCN(C3=CC=[NH+]C4=CC=CC=C43)CC2)C1	REAL300004338108	0	52	0.0	-61.62	394.50	9.73	-51.89
O=C([O-])C1=CC=C(C(=O)N2CCN(C3=CC=[NH+]C4=CC=CC=C43)CC2)C=N1	REAL300004338109	0	45	0.0	-71.61	356.21	7.02	-64.59
O=C([O-])C1=CC=C(C(=O)N2CCN(C3=CC=[NH+]C4=CC=CC=C43)CC2)N=C1	REAL300004338110	0	45	0.0	-61.02	364.02	8.36	-52.66
CC(C)(CC(=O)[O-])CC(=O)N1CCN(C2=CC=[NH+]C3=CC=CC=C32)CC1	REAL300004338111	0	51	0.0	-70.39	378.36	9.10	-61.29
O=C([O-])C1=CC=C(C(=O)N2CCN(C3=CC=[NH+]C4=CC=CC=C43)CC2)C(F)=C1	REAL300004338112	0	46	0.0	-66.46	369.77	8.96	-57.50
O=C([O-])C1=CN=C(C(=O)N2CCN(C3=CC=[NH+]C4=CC=CC=C43)CC2)C=N1	REAL300004338113	0	44	0.0	-63.00	359.26	6.52	-56.48
O=C([O-])[C@H]1CC[C@H](C(=O)N2CCN(C3=CC=[NH+]C4=CC=CC=C43)CC2)CC1	REAL300004338114	0	52	0.0	-69.03	393.71	9.70	-59.33
O=C([O-])C1CCC(C(=O)N2CCN(C3=CC=[NH+]C4=CC=CC=C43)CC2)CC1	REAL300004338115	0	52	0.0	-69.21	386.99	9.27	-59.94
O=C([O-])C1=CC=C(CC(=O)N2CCN(C3=CC=[NH+]C4=CC=CC=C43)CC2)C=C1	REAL300004338116	0	49	0.0	-82.63	393.87	10.35	-72.28
O=C([O-])C1=CN(CC(=O)N2CCN(C3=CC=[NH+]C4=CC=CC=C43)CC2)N=N1	REAL300004338117	0	45	0.0	-85.15	364.22	5.81	-79.34
CC1=NC(C(=O)N2CCN(C3=CC=[NH+]C4=CC=CC=C43)CC2)=CC=C1C(=O)[O-]	REAL300004338118	0	48	0.0	-62.91	384.19	9.01	-53.90
O=C([O-])C1=CC=C(C(=O)N2CCN(C3=CC=[NH+]C4=CC=CC=C43)CC2)C=C1	REAL300004338119	0	46	0.0	-68.78	367.37	9.27	-59.51
O=C([O-])[C@@H]1CC[C@H](C(=O)N2CCN(C3=CC=[NH+]C4=CC=CC=C43)CC2)C1	REAL300004338120	0	49	0.0	-78.81	372.97	9.03	-69.78
O=C([O-])CC1=CC=CC(C(=O)N2CCN(C3=CC=[NH+]C4=CC=CC=C43)CC2)=C1	REAL300004338121	0	49	0.0	-68.22	391.62	10.10	-58.12
O=C([O-])CC1=C(C(=O)N2CCN(C3=CC=[NH+]C4=CC=CC=C43)CC2)C=CO1	REAL300004338122	0	46	0.0	-65.68	363.45	7.87	-57.81
CC1=COC(CC(=O)[O-])=C1C(=O)N1CCN(C2=CC=[NH+]C3=CC=CC=C32)CC1	REAL300004338123	0	49	0.0	-47.48	382.71	8.38	-39.10
O=C([O-])C1=CC=NC(C(=O)N2CCN(C3=CC=[NH+]C4=CC=CC=C43)CC2)=C1	REAL300004338124	0	45	0.0	-69.41	357.11	7.88	-61.53
O=C([O-])C12CC(C(=O)N3CCN(C4=CC=[NH+]C5=CC=CC=C54)CC3)(C1)C2	REAL300004338125	0	47	0.0	-68.21	367.31	9.00	-59.21
O=C([O-])C1(C(=O)N2CCN(C3=CC=[NH+]C4=CC=CC=C43)CC2)CCC1	REAL300004338126	0	46	0.0	-61.33	350.31	8.22	-53.11
CC(C)(C(=O)[O-])C(=O)N1CCN(C2=CC=[NH+]C3=CC=CC=C32)CC1	REAL300004338127	0	45	0.0	-52.00	342.75	7.47	-44.53
O=C([O-])C1CCC(CC(=O)N2CCN(C3=CC=[NH+]C4=CC=CC=C43)CC2)CC1	REAL300004338128	0	55	0.0	-69.99	405.66	10.32	-59.67
O=C([O-])C12CCC(C(=O)N3CCN(C4=CC=[NH+]C5=CC=CC=C54)CC3)(CC1)C2	REAL300004338129	0	53	0.0	-78.12	388.40	9.24	-68.88
O=C([O-])C12CCC(C(=O)N3CCN(C4=CC=[NH+]C5=CC=CC=C54)CC3)(CC1)CC2	REAL300004338130	0	56	0.0	-71.20	403.59	9.94	-61.26
CC(C)(CC(=O)[O-])CC(=O)N1CCN(C2=CC=[NH+]C3=CC=CC=C32)CC1	REAL300004338131	0	51	0.0	-70.39	378.36	9.10	-61.29
O=C([O-])CCCC(=O)N1CCN(C2=CC=[NH+]C3=CC=CC=C32)CC1	REAL300004338132	0	45	0.0	-74.15	356.01	8.28	-65.87
CC(CC(=O)[O-])CC(=O)N1CCN(C2=CC=[NH+]C3=CC=CC=C32)CC1	REAL300004338133	0	48	0.0	-73.56	361.78	8.27	-65.29
O=C([O-])C1=CC(C(=O)N2CCN(C3=CC=[NH+]C4=CC=CC=C43)CC2)=NO1	REAL300004338134	0	42	0.0	-59.88	346.88	7.46	-52.42
O=C([O-])C1(C(=O)N2CCN(C3=CC=[NH+]C4=CC=CC=C43)CC2)CCCC1	REAL300004338135	0	49	0.0	-65.07	367.12	8.69	-56.38
CC1=C(C(=O)N2CCN(C3=CC=[NH+]C4=CC=CC=C43)CC2)C=C(C(=O)[O-])O1	REAL300004338136	0	46	0.0	-66.25	372.65	8.60	-57.65
CC1=C(C(=O)[O-])OC(C(=O)N2CCN(C3=CC=[NH+]C4=CC=CC=C43)CC2)=C1	REAL300004338137	0	46	0.0	-59.24	370.32	8.52	-50.72
O=C([O-])C1=CN(CC(=O)N2CCN(C3=CC=[NH+]C4=CC=CC=C43)CC2)N=C1	REAL300004338138	0	46	0.0	-79.99	375.92	7.76	-72.23
O=C([O-])C=CC1=CC=C(C(=O)N2CCN(C3=CC=[NH+]C4=CC=CC=C43)CC2)O1	REAL300004338139	0	47	0.0	-61.51	379.33	8.81	-52.70
O=C([O-])C1(C(=O)N2CCN(C3=CC=[NH+]C4=CC=CC=C43)CC2)CC2(CCC2)C1	REAL300004338140	0	53	0.0	-61.32	391.86	9.57	-51.75
O=C([O-])COC1=CC=C(C(=O)N2CCN(C3=CC=[NH+]C4=CC=CC=C43)CC2)C=C1	REAL300004338141	0	50	0.0	-69.06	398.37	9.55	-59.51
O=C([O-])CSCCC(=O)N1CCN(C2=CC=[NH+]C3=CC=CC=C32)CC1	REAL300004338142	0	46	0.0	-68.15	379.04	8.86	-59.29
O=C([O-])C1=CC=C(C(=O)N2CCN(C3=CC=[NH+]C4=CC=CC=C43)CC2)N=C1	REAL300004338143	0	45	0.0	-61.02	364.02	8.36	-52.66
O=C([O-])COCC(=O)N1CCN(C2=CC=[NH+]C3=CC=CC=C32)CC1	REAL300004338144	0	43	0.0	-76.49	348.13	7.55	-68.94
CN1N=C(C(=O)[O-])C=C1C(=O)N1CCN(C2=CC=[NH+]C3=CC=CC=C32)CC1	REAL300004338145	0	46	0.0	-66.90	361.68	6.53	-60.37
C[C@@H]1C[C@H](C(=O)N2CCN(C3=CC=[NH+]C4=CC=CC=C43)CC2)O[C@H]1C(=O)[O-]	REAL300004338146	0	50	0.0	-75.73	387.48	9.00	-66.73
CC(C)(CCC(=O)[O-])C(=O)N1CCN(C2=CC=[NH+]C3=CC=CC=C32)CC1	REAL300004338147	0	51	0.0	-76.74	378.22	8.63	-68.11
O=C([O-])CC1=CC=C(C(=O)N2CCN(C3=CC=[NH+]C4=CC=CC=C43)CC2)C=C1	REAL300004338148	0	49	0.0	-62.75	382.60	9.56	-53.19
O=C([O-])C=CC1=CC=C(C(=O)N2CCN(C3=CC=[NH+]C4=CC=CC=C43)CC2)C=C1	REAL300004338149	0	50	0.0	-70.96	399.42	10.55	-60.41
O=C([O-])C1=COC(C=CC(=O)N2CCN(C3=CC=[NH+]C4=CC=CC=C43)CC2)=C1	REAL300004338150	0	47	0.0	-71.31	387.14	9.08	-62.23
O=C([O-])CCC1=CC=CC=C1C(=O)N1CCN(C2=CC=[NH+]C3=CC=CC=C32)CC1	REAL300004338151	0	52	0.0	-68.68	401.56	10.31	-58.37
O=C([O-])C1=C(COCC(=O)N2CCN(C3=CC=[NH+]C4=CC=CC=C43)CC2)OC=N1	REAL300004338152	0	49	0.0	-79.09	401.98	5.44	-73.65
O=C([O-])C1=CC=C(C=CC(=O)N2CCN(C3=CC=[NH+]C4=CC=CC=C43)CC2)O1	REAL300004338153	0	47	0.0	-66.01	388.69	9.43	-56.58
O=C([O-])[C@@H]1CC[C@H](C(=O)N2CCN(C3=CC=[NH+]C4=CC=CC=C43)CC2)C1	REAL300004338154	0	49	0.0	-78.81	372.97	9.03	-69.78
CC1=CC=C(C(=O)N2CCN(C3=CC=[NH+]C4=CC=CC=C43)CC2)C=C1C(=O)[O-]	REAL300004338155	0	49	0.0	-74.19	377.57	9.35	-64.84
O=C([O-])C1=CN=CC(C(=O)N2CCN(C3=CC=[NH+]C4=CC=CC=C43)CC2)=C1	REAL300004338156	0	45	0.0	-61.36	364.47	7.55	-53.81
CC1=NC=C(C(=O)[O-])C=C1C(=O)N1CCN(C2=CC=[NH+]C3=CC=CC=C32)CC1	REAL300004338157	0	48	0.0	-63.25	382.27	8.13	-55.12
O=C([O-])C1=NN(CC(=O)N2CCN(C3=CC=[NH+]C4=CC=CC=C43)CC2)C=C1	REAL300004338158	0	46	0.0	-94.03	375.30	7.78	-86.25
O=C([O-])C1=NN(CCCC(=O)N2CCN(C3=CC=[NH+]C4=CC=CC=C43)CC2)C=C1	REAL300004338159	0	52	0.0	-93.31	418.89	9.21	-84.10
O=C([O-])[C@@H]1CC[C@@H]1C(=O)N1CCN(C2=CC=[NH+]C3=CC=CC=C32)CC1	REAL300004338160	0	46	0.0	-75.67	354.77	9.26	-66.41
O=C([O-])CC[C@@H]1CC[C@H](C(=O)N2CCN(C3=CC=[NH+]C4=CC=CC=C43)CC2)O1	REAL300004338161	0	53	0.0	-81.14	402.65	8.97	-72.17
O=C([O-])[C@@H]1CO[C@H](CCC(=O)N2CCN(C3=CC=[NH+]C4=CC=CC=C43)CC2)C1	REAL300004338162	0	53	0.0	-73.30	411.95	8.48	-64.82
O=C([O-])[C@@H]1CC[C@@H]1C(=O)N1CCN(C2=CC=[NH+]C3=CC=CC=C32)CC1	REAL300004338163	0	46	0.0	-75.67	354.77	9.26	-66.41
O=C([O-])[C@@H]1C[C@@H]1C(=O)N1CCN(C2=CC=[NH+]C3=CC=CC=C32)CC1	REAL300004338164	0	43	0.0	-81.19	340.49	9.05	-72.14
CC1=C(C(=O)N2CCN(C3=CC=[NH+]C4=CC=CC=C43)CC2)OC(C(=O)[O-])=C1	REAL300004338165	0	46	0.0	-59.37	370.13	8.64	-50.73
O=C([O-])[C@H]1C2C=CC(CC2)[C@H]1C(=O)N1CCN(C2=CC=[NH+]C3=CC=CC=C32)CC1	REAL300004338166	0	54	0.0	-64.20	380.87	10.52	-53.68
CCC(C(=O)[O-])C(=O)N1CCN(C2=CC=[NH+]C3=CC=CC=C32)CC1	REAL300004338167	0	45	0.0	-62.33	348.29	7.93	-54.40
CC(C)C(C(=O)[O-])C(=O)N1CCN(C2=CC=[NH+]C3=CC=CC=C32)CC1	REAL300004338168	0	48	0.0	-63.27	358.79	8.34	-54.93
O=C([O-])[C@@H]1CCCC[C@@H]1C(=O)N1CCN(C2=CC=[NH+]C3=CC=CC=C32)CC1	REAL300004338169	0	52	0.0	-66.52	381.26	10.09	-56.43
O=C([O-])[C@@H]1C[C@H]1C(=O)N1CCN(C2=CC=[NH+]C3=CC=CC=C32)CC1	REAL300004338171	0	43	0.0	-69.29	345.05	8.16	-61.13
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CC(C)CC(CNC(=O)C1=CC(C(=O)[O-])=NN1C1=CC=CC=C1)[NH+](C)C	REAL300004338352	0	52	0.0	-77.99	399.51	8.94	-69.05
CC(C)CC(CNC(=O)CCC1=CC=CC=C1C(=O)[O-])[NH+](C)C	REAL300004338353	0	51	0.0	-61.90	374.31	10.05	-51.85
CC1=CC(C(=O)NCC(CC(C)C)[NH+](C)C)=CC(C)=C1OCC(=O)[O-]	REAL300004338354	0	55	0.0	-78.18	412.02	10.58	-67.60
CC(C)CC(CNC(=O)CC1=CC=CC(C(=O)[O-])=C1)[NH+](C)C	REAL300004338355	0	48	0.0	-86.44	361.39	9.43	-77.01
CC(C)CC(CNC(=O)C1=CC=C(C(=O)[O-])C=C1F)[NH+](C)C	REAL300004338356	0	45	0.0	-76.77	345.48	8.06	-68.71
CC(C)CC(CNC(=O)CC1=CC=C(C(=O)[O-])C=C1)[NH+](C)C	REAL300004338357	0	48	0.0	-87.98	361.69	9.51	-78.47
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CC(C)CC(CNC(=O)C1=CC=CC(CC(=O)[O-])=C1)[NH+](C)C	REAL300004338360	0	48	0.0	-78.43	362.71	8.76	-69.67
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CC(C)CC(CNC(=O)C12CCC(C(=O)[O-])(CC1)C2)[NH+](C)C	REAL300004338363	0	52	0.0	-85.52	374.88	8.36	-77.16
CC(C)CC(CNC(=O)C12CCC(C(=O)[O-])(CC1)CC2)[NH+](C)C	REAL300004338364	0	55	0.0	-78.60	384.48	8.87	-69.73
CC(C)CC(CNC(=O)C1=CC=NC2=C(C(=O)[O-])C=NN21)[NH+](C)C	REAL300004338365	0	47	0.0	-71.62	358.04	8.08	-63.54
CC(C)CC(CNC(=O)C1=C(CC(=O)[O-])C2=CC=CC=C2N1)[NH+](C)C	REAL300004338366	0	52	0.0	-80.26	393.11	8.69	-71.57
CC(C)CC(CNC(=O)CC1CCCC2=CC=C(C(=O)[O-])C=C21)[NH+](C)C	REAL300004338367	0	58	0.0	-73.38	419.36	10.89	-62.49
CC(C)CC(CNC(=O)C1=CC=C(C=CC(=O)[O-])O1)[NH+](C)C	REAL300004338368	0	46	0.0	-63.30	356.47	8.34	-54.96
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CC(C)CC(CNC(=O)C1=CC=C(C=CC(=O)[O-])C=C1)[NH+](C)C	REAL300004338374	0	49	0.0	-81.41	372.99	9.27	-72.14
CC(C)CC(CNC(=O)C=CC1=CC(C(=O)[O-])=CO1)[NH+](C)C	REAL300004338375	0	46	0.0	-75.64	356.10	8.28	-67.36
CC(C)CC(CNC(=O)C1=CC=CC=C1CCC(=O)[O-])[NH+](C)C	REAL300004338376	0	51	0.0	-83.46	375.53	9.43	-74.03
CC(C)CC(CNC(=O)C=CC1=CC=C(C(=O)[O-])O1)[NH+](C)C	REAL300004338377	0	46	0.0	-68.99	357.62	8.64	-60.35
CC1=CC=C(C(=O)NCC(CC(C)C)[NH+](C)C)C=C1C(=O)[O-]	REAL300004338378	0	48	0.0	-86.05	356.08	8.52	-77.53
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CC(C)CC(CNC(=O)[C@H]1CC[C@@H](CCC(=O)[O-])O1)[NH+](C)C	REAL300004338381	0	52	0.0	-83.92	380.24	8.71	-75.21
CC(C)CC(CNC(=O)CC[C@@H]1C[C@H](C(=O)[O-])CO1)[NH+](C)C	REAL300004338382	0	52	0.0	-76.16	379.76	7.61	-68.55
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CC(C)CC(CNC(=O)C1(C(=O)[O-])CC1C1=CC=CC=C1)[NH+](C)C	REAL300004338385	0	52	0.0	-47.76	380.05	10.00	-37.76
CC(C)CC(CNC(=O)C1=C(CC(=O)[O-])C2=CC=CC=C2N1)[NH+](C)C	REAL300004338386	0	52	0.0	-80.26	393.11	8.69	-71.57
CC(C)CC(CNC(=O)CN1C=C(C(=O)[O-])C2=CC=CC=C21)[NH+](C)C	REAL300004338387	0	52	0.0	-95.31	398.94	10.11	-85.20
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CC(C)CC(CNC(=O)C=CC1=CC=C(C(=O)[O-])N=C1)[NH+](C)C	REAL300004338407	0	48	0.0	-80.67	367.31	8.25	-72.42
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CC(C)CC(CNC(=O)CC1=CC=C(C(=O)[O-])C(F)=C1)[NH+](C)C	REAL300004338412	0	48	0.0	-91.57	365.93	9.46	-82.11
CC(C)CC(CNC(=O)C1=C2CCCCC2=C(C(=O)[O-])S1)[NH+](C)C	REAL300004338413	0	52	0.0	-65.43	389.18	9.50	-55.93
CC(C)CC(CNC(=O)C12CCC(C(=O)[O-])(CC1)CC2)[NH+](C)C	REAL300004338414	0	55	0.0	-78.60	384.48	8.87	-69.73
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CCOC1=CC(C(=O)N(C)C2CC[NH+](CC)CC2)=CC=C1OCC(=O)[O-]	REAL300004338474	0	54	0.0	-80.64	407.34	9.72	-70.92
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CC[NH+]1CCC(N(C)C(=O)C2=CC=C(C(=O)[O-])C=C2F)CC1	REAL300004338484	0	43	0.0	-75.55	329.21	8.83	-66.72
CC[NH+]1CCC(N(C)C(=O)CC2=CC=C(C(=O)[O-])C=C2)CC1	REAL300004338485	0	46	0.0	-84.32	351.88	9.83	-74.49
CC[NH+]1CCC(N(C)C(=O)C2=CC=C(C(=O)[O-])C(C)=N2)CC1	REAL300004338486	0	45	0.0	-67.83	338.39	8.52	-59.31
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CC[NH+]1CCC(N(C)C(=O)C2=C(CC(=O)[O-])OC=C2C)CC1	REAL300004338489	0	46	0.0	-76.98	356.87	8.66	-68.32
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CC[NH+]1CCC(N(C)C(=O)C2=CC=NC3=C(C(=O)[O-])C=NN32)CC1	REAL300004338491	0	45	0.0	-90.00	355.62	7.83	-82.17
CC[NH+]1CCC(N(C)C(=O)C2=C(CC(=O)[O-])C3=CC=CC=C3N2)CC1	REAL300004338492	0	50	0.0	-78.32	382.84	9.46	-68.86
CC[NH+]1CCC(N(C)C(=O)CC2CCCC3=CC=C(C(=O)[O-])C=C32)CC1	REAL300004338493	0	56	0.0	-74.16	406.21	12.05	-62.11
CC[NH+]1CCC(N(C)C(=O)C2=CC=C(C=CC(=O)[O-])O2)CC1	REAL300004338494	0	44	0.0	-68.86	344.57	8.81	-60.05
CC[NH+]1CCC(N(C)C(=O)C2=CC=C(OCC(=O)[O-])C=C2)CC1	REAL300004338495	0	47	0.0	-75.94	354.23	9.04	-66.90
CC[NH+]1CCC(N(C)C(=O)C2=CC=C(CC(=O)[O-])C=C2)CC1	REAL300004338496	0	46	0.0	-73.06	345.40	9.53	-63.53
CC[NH+]1CCC(N(C)C(=O)C2=CC=C(C=CC(=O)[O-])C=C2)CC1	REAL300004338497	0	47	0.0	-77.61	355.31	10.04	-67.57
CC[NH+]1CCC(N(C)C(=O)C=CC2=CC(C(=O)[O-])=CO2)CC1	REAL300004338498	0	44	0.0	-75.58	345.44	8.58	-67.00
CC[NH+]1CCC(N(C)C(=O)COCC2=C(C(=O)[O-])N=CO2)CC1	REAL300004338499	0	46	0.0	-84.50	359.98	4.91	-79.59
CC[NH+]1CCC(N(C)C(=O)C=CC2=CC=C(C(=O)[O-])O2)CC1	REAL300004338500	0	44	0.0	-72.18	347.01	8.94	-63.24
CC[NH+]1CCC(N(C)C(=O)C2=CC=C(C)C(C(=O)[O-])=C2)CC1	REAL300004338501	0	46	0.0	-84.58	339.40	9.28	-75.30
CC[NH+]1CCC(N(C)C(=O)C2=CC(C(=O)[O-])=CN=C2C)CC1	REAL300004338502	0	45	0.0	-67.08	340.27	7.58	-59.50
CC[NH+]1CCC(N(C)C(=O)CCCN2C=CC(C(=O)[O-])=N2)CC1	REAL300004338503	0	49	0.0	-92.33	376.89	8.69	-83.64
CC[NH+]1CCC(N(C)C(=O)[C@H]2CC[C@@H](CCC(=O)[O-])O2)CC1	REAL300004338504	0	50	0.0	-82.59	367.20	8.89	-73.70
CC[NH+]1CCC(N(C)C(=O)CC[C@@H]2C[C@H](C(=O)[O-])CO2)CC1	REAL300004338505	0	50	0.0	-73.72	368.61	7.90	-65.82
CC[NH+]1CCC(N(C)C(=O)[C@@H]2C3C=CC(CC3)[C@@H]2C(=O)[O-])CC1	REAL300004338506	0	51	0.0	-67.33	350.64	10.32	-57.01
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CC[NH+]1CCC(N(C)C(=O)C2=CC(C(=O)[O-])=CC=C2C)CC1	REAL300004338510	0	46	0.0	-69.78	344.56	9.38	-60.40
CC[NH+]1CCC(N(C)C(=O)C2=CN=CC(C(=O)[O-])=C2C)CC1	REAL300004338511	0	45	0.0	-73.31	334.66	7.44	-65.87
CC[NH+]1CCC(N(C)C(=O)C2=CC=C(C(=O)[O-])C=C2C)CC1	REAL300004338512	0	46	0.0	-75.70	345.08	9.42	-66.28
CC[NH+]1CCC(N(C)C(=O)C2=CC=C(C(=O)[O-])C=C2Cl)CC1	REAL300004338513	0	43	0.0	-74.33	337.47	9.25	-65.08
CC[NH+]1CCC(N(C)C(=O)C2CC3(CC(C(=O)[O-])C3)C2)CC1	REAL300004338514	0	50	0.0	-76.73	366.76	9.94	-66.79
CC[NH+]1CCC(N(C)C(=O)C2=CC(OC)=CC(C(=O)[O-])=N2)CC1	REAL300004338515	0	46	0.0	-62.56	352.25	7.35	-55.21
CC[NH+]1CCC(N(C)C(=O)C2=CC=C(CCC(=O)[O-])C=C2)CC1	REAL300004338516	0	49	0.0	-75.13	366.80	10.33	-64.80
CC[NH+]1CCC(N(C)C(=O)C2CC3(C2)C(C(=O)[O-])C3(F)F)CC1	REAL300004338517	0	47	0.0	-73.93	359.74	9.58	-64.35
CC[NH+]1CCC(N(C)C(=O)C2=C(C)SC(C(=O)[O-])=C2)CC1	REAL300004338518	0	43	0.0	-69.01	336.67	8.65	-60.36
CC[NH+]1CCC(N(C)C(=O)C2=CC3=C(SC(C(=O)[O-])=C3)S2)CC1	REAL300004338519	0	43	0.0	-81.37	352.12	9.24	-72.13
CC[NH+]1CCC(N(C)C(=O)C2=CC(OC)=CC(C(=O)[O-])=C2Cl)CC1	REAL300004338520	0	47	0.0	-75.86	366.37	8.44	-67.42
CC[NH+]1CCC(N(C)C(=O)C2=CC3=C(C(=O)[O-])C=CC=C3S2)CC1	REAL300004338521	0	46	0.0	-88.81	357.47	9.93	-78.88
CC[NH+]1CCC(N(C)C(=O)CCC2=CC=CN=C2C(=O)[O-])CC1	REAL300004338522	0	48	0.0	-76.73	360.34	8.61	-68.12
CC[NH+]1CCC(N(C)C(=O)/C=C/C2=CC=C(C(=O)[O-])C=C2)CC1	REAL300004338523	0	47	0.0	-78.65	360.90	10.34	-68.31
CC[NH+]1CCC(N(C)C(=O)C2=CC3=C(N2)C(C(=O)[O-])=CS3)CC1	REAL300004338524	0	44	0.0	-68.68	347.90	8.44	-60.24
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CC[NH+]1CCC(N(C)C(=O)C2=CC3=C(N2)C(C(=O)[O-])=CO3)CC1	REAL300004338526	0	44	0.0	-70.08	339.23	7.58	-62.50
CC[NH+]1CCC(N(C)C(=O)C2=CC=CC(C(=O)[O-])=C2C)CC1	REAL300004338527	0	46	0.0	-79.79	339.34	9.31	-70.48
CC[NH+]1CCC(N(C)C(=O)C=CC2=CC=C(C(=O)[O-])N=C2)CC1	REAL300004338528	0	46	0.0	-79.95	356.70	8.56	-71.39
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CC[NH+](CC)C(CNC(=O)C1=CC=C(C(=O)[O-])C=N1)CC(C)C	REAL300004338990	0	50	0.0	-60.01	373.09	7.54	-52.47
CC[NH+](CC)C(CNC(=O)CC(C)(C)CC(=O)[O-])CC(C)C	REAL300004338991	0	56	0.0	-69.35	374.26	9.07	-60.28
CC[NH+](CC)C(CNC(=O)C1=CC=C(C(=O)[O-])C=C1F)CC(C)C	REAL300004338992	0	51	0.0	-71.20	371.76	9.53	-61.67
CC[NH+](CC)C(CNC(=O)C1=CN=C(C(=O)[O-])C=N1)CC(C)C	REAL300004338993	0	49	0.0	-62.69	365.20	6.39	-56.30
CC[NH+](CC)C(CNC(=O)[C@H]1CC[C@H](C(=O)[O-])CC1)CC(C)C	REAL300004338994	0	57	0.0	-69.72	388.22	9.19	-60.53
CC[NH+](CC)C(CNC(=O)C1CCC(C(=O)[O-])CC1)CC(C)C	REAL300004338995	0	57	0.0	-75.86	390.78	10.23	-65.63
CC[NH+](CC)C(CNC(=O)CC1=CC=C(C(=O)[O-])C=C1)CC(C)C	REAL300004338996	0	54	0.0	-82.64	395.54	10.78	-71.86
CC[NH+](CC)C(CNC(=O)CN1C=C(C(=O)[O-])N=N1)CC(C)C	REAL300004338997	0	50	0.0	-85.38	370.03	6.22	-79.16
CC[NH+](CC)C(CNC(=O)C1=CC=C(C(=O)[O-])C(C)=N1)CC(C)C	REAL300004338998	0	53	0.0	-59.21	380.64	8.27	-50.94
CC[NH+](CC)C(CNC(=O)C1=CC(Br)=CC(C(=O)[O-])=C1)CC(C)C	REAL300004338999	0	51	0.0	-74.23	389.51	10.17	-64.06
CC[NH+](CC)C(CNC(=O)C1=CC=C(C(=O)[O-])C=C1)CC(C)C	REAL300004339000	0	51	0.0	-72.40	375.69	9.28	-63.12
CC[NH+](CC)C(CNC(=O)[C@H]1CC[C@@H](C(=O)[O-])C1)CC(C)C	REAL300004339001	0	54	0.0	-77.71	377.15	9.06	-68.65
CC[NH+](CC)C(CNC(=O)C1=CC=CC(CC(=O)[O-])=C1)CC(C)C	REAL300004339002	0	54	0.0	-76.31	395.13	10.65	-65.66
CC[NH+](CC)C(CNC(=O)C1=CC=CC=C1C1=CC=CC=C1C(=O)[O-])CC(C)C	REAL300004339003	0	61	0.0	-70.60	439.09	13.19	-57.41
CC[NH+](CC)C(CNC(=O)C1=C(CC(=O)[O-])OC=C1)CC(C)C	REAL300004339004	0	51	0.0	-73.14	374.35	8.18	-64.96
CC[NH+](CC)C(CNC(=O)C1=C(CC(=O)[O-])OC=C1C)CC(C)C	REAL300004339005	0	54	0.0	-67.06	401.07	9.50	-57.56
CC[NH+](CC)C(CNC(=O)C1=CC(C(=O)[O-])=CC=N1)CC(C)C	REAL300004339006	0	50	0.0	-66.84	362.78	7.91	-58.93
CC[NH+](CC)C(CNC(=O)C12CC(C(=O)[O-])(C1)C2)CC(C)C	REAL300004339007	0	52	0.0	-69.29	371.69	9.15	-60.14
CC[NH+](CC)C(CNC(=O)CC1CCC(C(=O)[O-])CC1)CC(C)C	REAL300004339008	0	60	0.0	-66.93	409.32	9.91	-57.02
CC[NH+](CC)C(CNC(=O)C12CCC(C(=O)[O-])(CC1)C2)CC(C)C	REAL300004339009	0	58	0.0	-79.59	402.32	9.53	-70.06
CC[NH+](CC)C(CNC(=O)C12CCC(C(=O)[O-])(CC1)CC2)CC(C)C	REAL300004339010	0	61	0.0	-74.81	410.02	10.40	-64.41
CC[NH+](CC)C(CNC(=O)CC(C)(C)CC(=O)[O-])CC(C)C	REAL300004339011	0	56	0.0	-69.35	374.26	9.07	-60.28
CC[NH+](CC)C(CNC(=O)CC(C)CC(=O)[O-])CC(C)C	REAL300004339012	0	53	0.0	-72.89	367.66	8.64	-64.25
CC[NH+](CC)C(CNC(=O)C1=CC=NC2=C(C(=O)[O-])C=NN21)CC(C)C	REAL300004339013	0	53	0.0	-70.62	391.93	8.70	-61.92
CC[NH+](CC)C(CNC(=O)C1=C(CC(=O)[O-])C2=CC=CC=C2N1)CC(C)C	REAL300004339014	0	58	0.0	-76.19	423.37	10.63	-65.56
CC[NH+](CC)C(CNC(=O)C1=NOC(C(=O)[O-])=C1)CC(C)C	REAL300004339015	0	47	0.0	-58.97	352.01	7.50	-51.47
CC[NH+](CC)C(CNC(=O)C1(C(=O)[O-])CCCC1)CC(C)C	REAL300004339016	0	54	0.0	-44.90	377.27	8.84	-36.06
CC[NH+](CC)C(CNC(=O)CC1CCCC2=CC=C(C(=O)[O-])C=C21)CC(C)C	REAL300004339017	0	64	0.0	-70.82	450.57	12.79	-58.03
CC[NH+](CC)C(CNC(=O)C1=C(C)OC(C(=O)[O-])=C1)CC(C)C	REAL300004339018	0	51	0.0	-60.55	369.90	8.68	-51.87
CC[NH+](CC)C(CNC(=O)C1=CC(C)=C(C(=O)[O-])O1)CC(C)C	REAL300004339019	0	51	0.0	-54.54	372.71	8.11	-46.43
CC[NH+](CC)C(CNC(=O)CN1C=C(C(=O)[O-])C=N1)CC(C)C	REAL300004339020	0	51	0.0	-81.44	382.58	7.42	-74.02
CC[NH+](CC)C(CNC(=O)C1=CC=C(C=CC(=O)[O-])O1)CC(C)C	REAL300004339021	0	52	0.0	-61.89	389.57	8.97	-52.92
CC[NH+](CC)C(CNC(=O)C1(C(=O)[O-])CC2(CCC2)C1)CC(C)C	REAL300004339022	0	58	0.0	-42.13	398.25	10.37	-31.76
CC[NH+](CC)C(CNC(=O)C1=CC=C(OCC(=O)[O-])C=C1)CC(C)C	REAL300004339023	0	55	0.0	-71.25	394.60	9.23	-62.02
CC[NH+](CC)C(CNC(=O)C1CC(C(=O)[O-])=NN1C1=CC=CC=C1)CC(C)C	REAL300004339024	0	60	0.0	-81.73	436.96	9.68	-72.05
CC[NH+](CC)C(CNC(=O)CCSCC(=O)[O-])CC(C)C	REAL300004339025	0	51	0.0	-68.71	380.59	9.13	-59.58
CC[NH+](CC)C(CNC(=O)C1=CC=C(C(=O)[O-])C=N1)CC(C)C	REAL300004339026	0	50	0.0	-60.01	373.09	7.54	-52.47
CC[NH+](CC)C(CNC(=O)C1=CC(C(=O)[O-])=NN1C)CC(C)C	REAL300004339027	0	51	0.0	-66.82	374.14	7.61	-59.21
CC[NH+](CC)C(CNC(=O)[C@H]1C[C@@H](C)[C@H](C(=O)[O-])O1)CC(C)C	REAL300004339028	0	55	0.0	-78.02	387.88	9.15	-68.87
CC[NH+](CC)C(CNC(=O)C(C)(C)CCC(=O)[O-])CC(C)C	REAL300004339029	0	56	0.0	-76.96	386.06	9.06	-67.90
CC[NH+](CC)C(CNC(=O)C1=CC=C(CC(=O)[O-])C=C1)CC(C)C	REAL300004339030	0	54	0.0	-67.85	385.78	9.73	-58.12
CC[NH+](CC)C(CNC(=O)C1=CC=C(C=CC(=O)[O-])C=C1)CC(C)C	REAL300004339031	0	55	0.0	-76.44	395.67	10.24	-66.20
CC[NH+](CC)C(CNC(=O)C=CC1=CC(C(=O)[O-])=CO1)CC(C)C	REAL300004339032	0	52	0.0	-72.75	388.19	9.13	-63.62
CC[NH+](CC)C(CNC(=O)C1=CC=CC=C1CCC(=O)[O-])CC(C)C	REAL300004339033	0	57	0.0	-74.84	405.64	11.63	-63.21
CC[NH+](CC)C(CNC(=O)COCC1=C(C(=O)[O-])N=CO1)CC(C)C	REAL300004339034	0	54	0.0	-77.57	403.90	5.69	-71.88
CC[NH+](CC)C(CNC(=O)C=CC1=CC=C(C(=O)[O-])O1)CC(C)C	REAL300004339035	0	52	0.0	-67.22	393.50	9.68	-57.54
CC[NH+](CC)C(CNC(=O)[C@H]1CC[C@@H](C(=O)[O-])C1)CC(C)C	REAL300004339036	0	54	0.0	-77.71	377.15	9.06	-68.65
CC[NH+](CC)C(CNC(=O)C1=CC=C(C)C(C(=O)[O-])=C1)CC(C)C	REAL300004339037	0	54	0.0	-78.63	386.57	10.63	-68.00
CC[NH+](CC)C(CNC(=O)C1=CN=CC(C(=O)[O-])=C1)CC(C)C	REAL300004339038	0	50	0.0	-71.09	366.34	8.36	-62.73
CC[NH+](CC)C(CNC(=O)C1=CC(C(=O)[O-])=CN=C1C)CC(C)C	REAL300004339039	0	53	0.0	-54.58	378.11	8.38	-46.20
CC[NH+](CC)C(CNC(=O)CN1C=CC(C(=O)[O-])=N1)CC(C)C	REAL300004339040	0	51	0.0	-89.32	374.69	7.74	-81.58
CC[NH+](CC)C(CNC(=O)CCCN1C=CC(C(=O)[O-])=N1)CC(C)C	REAL300004339041	0	57	0.0	-91.61	413.23	8.48	-83.13
CC[NH+](CC)C(CNC(=O)[C@H]1CC[C@@H](CCC(=O)[O-])O1)CC(C)C	REAL300004339042	0	58	0.0	-80.29	413.60	9.82	-70.47
CC[NH+](CC)C(CNC(=O)CC[C@@H]1C[C@H](C(=O)[O-])CO1)CC(C)C	REAL300004339043	0	58	0.0	-72.92	413.57	8.76	-64.16
CC[NH+](CC)C(CNC(=O)C1=C(C)C=C(C(=O)[O-])O1)CC(C)C	REAL300004339044	0	51	0.0	-57.38	375.37	9.02	-48.36
CC[NH+](CC)C(CNC(=O)[C@@H]1C2C=CC(CC2)[C@@H]1C(=O)[O-])CC(C)C	REAL300004339045	0	59	0.0	-59.62	402.11	10.63	-48.99
CC[NH+](CC)C(CNC(=O)C(C(=O)[O-])C(C)C)CC(C)C	REAL300004339046	0	53	0.0	-60.58	371.02	8.47	-52.11
CC[NH+](CC)C(CNC(=O)[C@H]1CCCC[C@H]1C(=O)[O-])CC(C)C	REAL300004339047	0	57	0.0	-73.94	384.17	10.65	-63.29
CC[NH+](CC)C(CNC(=O)CN1CCCC(C(=O)[O-])C1)CC(C)C	REAL300004339048	1	59	0.0	-66.91	410.36	8.20	-58.71
CC[NH+](CC)C(CNC(=O)C1(C(=O)[O-])CC1C1=CC=CC=C1)CC(C)C	REAL300004339049	0	58	0.0	-56.23	417.41	11.05	-45.18
CC[NH+](CC)C(CNC(=O)C1=C(CC(=O)[O-])C2=CC=CC=C2N1)CC(C)C	REAL300004339050	0	58	0.0	-76.19	423.37	10.63	-65.56
CC[NH+](CC)C(CNC(=O)CN1C=C(C(=O)[O-])C2=CC=CC=C21)CC(C)C	REAL300004339051	0	58	0.0	-94.82	429.69	11.37	-83.45
CC[NH+](CC)C(CNC(=O)C1CC2(CC2C(=O)[O-])C1)CC(C)C	REAL300004339052	0	55	0.0	-79.18	394.08	9.59	-69.59
CC[NH+](CC)C(CNC(=O)[C@H]1C[C@]1(C(=O)[O-])C(C)C)CC(C)C	REAL300004339053	0	57	0.0	-69.00	394.78	9.62	-59.38
CC[NH+](CC)C(CNC(=O)C1=CC(C(=O)[O-])=CC=C1C)CC(C)C	REAL300004339054	0	54	0.0	-56.64	387.68	9.91	-46.73
CC[NH+](CC)C(CNC(=O)C1CC(C)(C(=O)[O-])C1)CC(C)C	REAL300004339055	0	54	0.0	-68.77	373.53	8.37	-60.40
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CCCC(C(=O)[O-])C(=O)NCC(CC(C)C)[NH+](CC)CC	REAL300004339059	0	53	0.0	-44.76	377.04	9.35	-35.41
CC[NH+](CC)C(CNC(=O)C1=CC=C(C(=O)[O-])C=C1C)CC(C)C	REAL300004339060	0	54	0.0	-69.72	386.73	10.82	-58.90
CC[NH+](CC)C(CNC(=O)C1=CC=C(C(=O)[O-])C=C1Cl)CC(C)C	REAL300004339061	0	51	0.0	-69.81	379.71	9.96	-59.85
CC[NH+](CC)C(CNC(=O)C1CC2(CC(C(=O)[O-])C2)C1)CC(C)C	REAL300004339062	0	58	0.0	-74.55	412.18	10.78	-63.77
CC[NH+](CC)C(CNC(=O)C1=CC(OC)=CC(C(=O)[O-])=N1)CC(C)C	REAL300004339063	0	54	0.0	-49.89	391.43	6.54	-43.35
CC[NH+](CC)C(CNC(=O)C1=CC=C(C(=O)[O-])N1C)CC(C)C	REAL300004339064	0	52	0.0	-60.88	361.29	8.37	-52.51
CC[NH+](CC)C(CNC(=O)C1(C(=O)[O-])CC=CC1)CC(C)C	REAL300004339065	0	52	0.0	-52.90	364.79	9.58	-43.32
CC[NH+](CC)C(CNC(=O)C1=CC=C(CCC(=O)[O-])C=C1)CC(C)C	REAL300004339066	0	57	0.0	-70.76	407.18	10.53	-60.23
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CC[NH+](CC)C(CNC(=O)CC1(CC(=O)[O-])CC1)CC(C)C	REAL300004339068	0	54	0.0	-57.03	378.81	9.19	-47.84
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CC[NH+](CC)C(CNC(=O)C1=C(C)SC(C(=O)[O-])=C1)CC(C)C	REAL300004339071	0	51	0.0	-56.32	373.37	8.84	-47.48
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CC[NH+](CC)C(CNC(=O)[C@H]1[C@@H](C(=O)[O-])C1(C)C)CC(C)C	REAL300004339094	0	54	0.0	-66.10	376.34	9.18	-56.92
CC[NH+](CC)C(CNC(=O)C1=C2CCCCC2=C(C(=O)[O-])S1)CC(C)C	REAL300004339095	0	58	0.0	-62.09	419.88	11.64	-50.45
CC[NH+](CC)C(CNC(=O)C12CCC(C(=O)[O-])(CC1)CC2)CC(C)C	REAL300004339096	0	61	0.0	-74.81	410.02	10.40	-64.41
O=C([O-])C1CCC[N@@H+](CC(=O)NCC(CO)CC2=CC=CO2)C1	REAL300004339165	0	47	0.0	-48.24	364.30	5.01	-43.23
O=C([O-])C1CCC[N@H+](CC(=O)NCC(CO)CC2=CC=CO2)C1	REAL300004339165	1	47	0.0	-48.84	364.94	5.03	-43.81
CC(C)[NH+]1CCC(N(C)C(=O)C2=CC=C(C(=O)[O-])C=C2)CC1	REAL300004339207	0	46	0.0	-75.03	337.13	9.06	-65.97
CC(C)[NH+]1CCC(N(C)C(=O)C2=CC=CC(OCC(=O)[O-])=C2)CC1	REAL300004339208	0	50	0.0	-79.27	371.84	9.57	-69.70
CC(C)[NH+]1CCC(N(C)C(=O)C2=CC=CC(C(=O)[O-])=C2)CC1	REAL300004339209	0	46	0.0	-84.25	339.92	9.27	-74.98
CC(C)[NH+]1CCC(N(C)C(=O)C2=CC=C(C(=O)[O-])S2)CC1	REAL300004339210	0	43	0.0	-72.08	329.75	8.12	-63.96
CC(C)[NH+]1CCC(N(C)C(=O)C2=CC=CC(C(=O)[O-])=N2)CC1	REAL300004339211	0	45	0.0	-62.67	335.55	8.33	-54.34
CC(C)[NH+]1CCC(N(C)C(=O)C2=CC=CC=C2SC(C)C(=O)[O-])CC1	REAL300004339212	0	53	0.0	-77.23	394.92	10.81	-66.42
CCOC1=CC(C(=O)N(C)C2CC[NH+](C(C)C)CC2)=CC=C1OCC(=O)[O-]	REAL300004339213	0	57	0.0	-78.90	424.01	10.25	-68.65
CC(C)[NH+]1CCC(N(C)C(=O)CCC2=CC=C(C(=O)[O-])C=C2)CC1	REAL300004339214	0	52	0.0	-77.01	389.94	11.17	-65.84
CC(C)[NH+]1CCC(N(C)C(=O)C2=CC=NC(C(=O)[O-])=C2)CC1	REAL300004339215	0	45	0.0	-85.25	333.77	7.31	-77.94
CC(C)[NH+]1CCC(N(C)C(=O)C=CC2=CC=C(C(=O)[O-])C=C2)CC1	REAL300004339216	0	50	0.0	-76.92	377.56	10.87	-66.05
CC(C)[NH+]1CCC(N(C)C(=O)CNS(=O)(=O)C2=CC=C(C(=O)[O-])C=C2)CC1	REAL300004339217	0	54	0.0	-75.16	422.60	6.02	-69.14
CC(C)[NH+]1CCC(N(C)C(=O)C2=CC(C(=O)[O-])=CC([N+](=O)[O-])=C2)CC1	REAL300004339218	0	48	0.0	-63.67	366.86	9.76	-53.91
CC(C)[NH+]1CCC(N(C)C(=O)C2=CC(C(=O)[O-])=CC([N+](=O)[O-])=C2)CC1	REAL300004339219	0	48	0.0	-63.67	366.86	9.76	-53.91
CC1=C(C(=O)[O-])C=NN1C1=CC=C(C(=O)N(C)C2CC[NH+](C(C)C)CC2)C=C1	REAL300004339220	0	56	0.0	-80.40	411.23	10.61	-69.79
CC(C)[NH+]1CCC(N(C)C(=O)C2=CC(C(=O)[O-])=NN2C2=CC=CC=C2)CC1	REAL300004339221	0	53	0.0	-77.01	396.79	10.41	-66.60
CC(C)[NH+]1CCC(N(C)C(=O)CCC2=CC=CC=C2C(=O)[O-])CC1	REAL300004339222	0	52	0.0	-71.97	377.75	10.66	-61.31
CC1=CC(C(=O)N(C)C2CC[NH+](C(C)C)CC2)=CC(C)=C1OCC(=O)[O-]	REAL300004339223	0	56	0.0	-75.97	416.31	11.12	-64.85
CC(C)[NH+]1CCC(N(C)C(=O)CC2=CC=CC(C(=O)[O-])=C2)CC1	REAL300004339224	0	49	0.0	-80.88	368.54	10.35	-70.53
CC(C)[NH+]1CCC(N(C)C(=O)C2CCCC(C(=O)[O-])C2)CC1	REAL300004339225	0	52	0.0	-89.48	354.97	9.21	-80.27
CC(C)[NH+]1CCC(N(C)C(=O)C2=CC=C(C(=O)[O-])N=C2)CC1	REAL300004339226	0	45	0.0	-75.84	332.10	7.18	-68.66
CC(C)[NH+]1CCC(N(C)C(=O)C2=CC=C(C(=O)[O-])C=N2)CC1	REAL300004339227	0	45	0.0	-65.70	338.75	8.54	-57.16
CC(C)[NH+]1CCC(N(C)C(=O)C2=CC=C(C(=O)[O-])C=C2F)CC1	REAL300004339228	0	46	0.0	-74.67	342.22	9.12	-65.55
CC(C)[NH+]1CCC(N(C)C(=O)C2=CN=C(C(=O)[O-])C=N2)CC1	REAL300004339229	0	44	0.0	-68.16	334.02	6.70	-61.46
CC(C)[NH+]1CCC(N(C)C(=O)[C@H]2CC[C@H](C(=O)[O-])CC2)CC1	REAL300004339230	0	52	0.0	-72.35	363.75	9.59	-62.76
CC(C)[NH+]1CCC(N(C)C(=O)C2CCC(C(=O)[O-])CC2)CC1	REAL300004339231	0	52	0.0	-86.06	357.24	9.41	-76.65
CC(C)[NH+]1CCC(N(C)C(=O)CC2=CC=C(C(=O)[O-])C=C2)CC1	REAL300004339232	0	49	0.0	-83.58	364.90	10.13	-73.45
CC(C)[NH+]1CCC(N(C)C(=O)CN2C=C(C(=O)[O-])N=N2)CC1	REAL300004339233	0	45	0.0	-85.41	342.03	6.07	-79.34
CC1=NC(C(=O)N(C)C2CC[NH+](C(C)C)CC2)=CC=C1C(=O)[O-]	REAL300004339234	0	48	0.0	-66.63	351.41	8.81	-57.82
CC(C)[NH+]1CCC(N(C)C(=O)C2=CC(Br)=CC(C(=O)[O-])=C2)CC1	REAL300004339235	0	46	0.0	-75.57	359.98	9.70	-65.87
CC(C)[NH+]1CCC(N(C)C(=O)C2=CC=C(C(=O)[O-])C=C2)CC1	REAL300004339236	0	46	0.0	-75.03	337.13	9.06	-65.97
CC(C)[NH+]1CCC(N(C)C(=O)C2=CC=CC(CC(=O)[O-])=C2)CC1	REAL300004339237	0	49	0.0	-76.77	362.09	10.04	-66.73
CC(C)[NH+]1CCC(N(C)C(=O)C2=CC=CC=C2C2=CC=CC=C2C(=O)[O-])CC1	REAL300004339238	0	56	0.0	-78.92	411.59	13.52	-65.40
CC(C)[NH+]1CCC(N(C)C(=O)C2=C(CC(=O)[O-])OC=C2)CC1	REAL300004339239	0	46	0.0	-77.86	345.63	8.34	-69.52
CC1=COC(CC(=O)[O-])=C1C(=O)N(C)C1CC[NH+](C(C)C)CC1	REAL300004339240	0	49	0.0	-76.05	369.89	8.96	-67.09
CC(C)[NH+]1CCC(N(C)C(=O)C2=CC(C(=O)[O-])=CC=N2)CC1	REAL300004339241	0	45	0.0	-72.94	338.65	8.61	-64.33
CC(C)[NH+]1CCC(N(C)C(=O)CC2CCC(C(=O)[O-])CC2)CC1	REAL300004339242	0	55	0.0	-78.36	385.04	10.39	-67.97
CC(C)[NH+]1CCC(N(C)C(=O)C23CCC(C(=O)[O-])(CC2)C3)CC1	REAL300004339243	0	53	0.0	-81.08	369.40	9.76	-71.32
CC(C)[NH+]1CCC(N(C)C(=O)C23CCC(C(=O)[O-])(CC2)CC3)CC1	REAL300004339244	0	56	0.0	-74.75	376.18	9.88	-64.87
CC(C)[NH+]1CCC(N(C)C(=O)C2=CC=NC3=C(C(=O)[O-])C=NN32)CC1	REAL300004339245	0	48	0.0	-88.96	368.64	8.12	-80.84
CC(C)[NH+]1CCC(N(C)C(=O)C2=C(CC(=O)[O-])C3=CC=CC=C3N2)CC1	REAL300004339246	0	53	0.0	-77.27	395.85	9.76	-67.51
CC(C)[NH+]1CCC(N(C)C(=O)CC2CCCC3=CC=C(C(=O)[O-])C=C32)CC1	REAL300004339247	0	59	0.0	-72.98	419.22	12.34	-60.64
CC1=C(C(=O)N(C)C2CC[NH+](C(C)C)CC2)C=C(C(=O)[O-])O1	REAL300004339248	0	46	0.0	-69.10	344.49	8.54	-60.56
CC1=C(C(=O)[O-])OC(C(=O)N(C)C2CC[NH+](C(C)C)CC2)=C1	REAL300004339249	0	46	0.0	-64.73	346.04	8.71	-56.02
CC(C)[NH+]1CCC(N(C)C(=O)CN2C=C(C(=O)[O-])C=N2)CC1	REAL300004339250	0	46	0.0	-81.76	346.96	7.54	-74.22
CC(C)[NH+]1CCC(N(C)C(=O)C2=CC=C(C=CC(=O)[O-])O2)CC1	REAL300004339251	0	47	0.0	-67.45	357.58	9.10	-58.35
CC(C)[NH+]1CCC(N(C)C(=O)C2(C(=O)[O-])CC3(CCC3)C2)CC1	REAL300004339252	0	53	0.0	-57.63	366.21	9.61	-48.02
CC(C)[NH+]1CCC(N(C)C(=O)C2=CC=C(OCC(=O)[O-])C=C2)CC1	REAL300004339253	0	50	0.0	-74.19	370.87	9.57	-64.62
CC(C)[NH+]1CCC(N(C)C(=O)C2CC(C(=O)[O-])=NN2C2=CC=CC=C2)CC1	REAL300004339254	0	55	0.0	-82.84	406.87	9.92	-72.92
CC(C)[NH+]1CCC(N(C)C(=O)CCSCC(=O)[O-])CC1	REAL300004339255	0	46	0.0	-71.19	350.07	8.64	-62.55
CC(C)[NH+]1CCC(N(C)C(=O)C2=CC=C(C(=O)[O-])C=N2)CC1	REAL300004339256	0	45	0.0	-65.70	338.75	8.54	-57.16
CC(C)[NH+]1CCC(N(C)C(=O)C2=CC(C(=O)[O-])=NN2C)CC1	REAL300004339257	0	46	0.0	-73.61	341.24	7.01	-66.60
CC(C)[NH+]1CCC(N(C)C(=O)[C@H]2C[C@@H](C)[C@H](C(=O)[O-])O2)CC1	REAL300004339258	0	50	0.0	-81.05	358.39	8.78	-72.27
CC(C)[NH+]1CCC(N(C)C(=O)C2=CC=C(CC(=O)[O-])C=C2)CC1	REAL300004339259	0	49	0.0	-71.10	362.05	10.05	-61.05
CC(C)[NH+]1CCC(N(C)C(=O)C2=CC=C(C=CC(=O)[O-])C=C2)CC1	REAL300004339260	0	50	0.0	-75.85	371.95	10.56	-65.29
CC(C)[NH+]1CCC(N(C)C(=O)C=CC2=CC(C(=O)[O-])=CO2)CC1	REAL300004339261	0	47	0.0	-74.56	358.44	8.88	-65.68
CC(C)[NH+]1CCC(N(C)C(=O)C2=CC=CC=C2CCC(=O)[O-])CC1	REAL300004339262	0	52	0.0	-74.37	380.79	10.81	-63.56
CC(C)[NH+]1CCC(N(C)C(=O)COCC2=C(C(=O)[O-])N=CO2)CC1	REAL300004339263	0	49	0.0	-82.44	376.64	5.43	-77.01
CC(C)[NH+]1CCC(N(C)C(=O)C=CC2=CC=C(C(=O)[O-])O2)CC1	REAL300004339264	0	47	0.0	-70.99	360.01	9.24	-61.75
CC1=CC=C(C(=O)N(C)C2CC[NH+](C(C)C)CC2)C=C1C(=O)[O-]	REAL300004339265	0	49	0.0	-82.74	356.07	9.81	-72.93
CC(C)[NH+]1CCC(N(C)C(=O)C2=CN=CC(C(=O)[O-])=C2)CC1	REAL300004339266	0	45	0.0	-77.50	331.39	7.17	-70.33
CC1=NC=C(C(=O)[O-])C=C1C(=O)N(C)C1CC[NH+](C(C)C)CC1	REAL300004339267	0	48	0.0	-65.04	356.94	8.11	-56.93
CC(C)[NH+]1CCC(N(C)C(=O)CN2C=CC(C(=O)[O-])=N2)CC1	REAL300004339268	0	46	0.0	-91.94	346.30	7.57	-84.37
CC(C)[NH+]1CCC(N(C)C(=O)CCCN2C=CC(C(=O)[O-])=N2)CC1	REAL300004339269	0	52	0.0	-90.54	393.56	9.22	-81.32
CC(C)[NH+]1CCC(N(C)C(=O)[C@H]2CC[C@@H](CCC(=O)[O-])O2)CC1	REAL300004339270	0	53	0.0	-80.58	384.33	9.44	-71.14
CC(C)[NH+]1CCC(N(C)C(=O)CC[C@@H]2C[C@H](C(=O)[O-])CO2)CC1	REAL300004339271	0	53	0.0	-71.87	385.74	8.45	-63.42
CC1=C(C(=O)N(C)C2CC[NH+](C(C)C)CC2)OC(C(=O)[O-])=C1	REAL300004339272	0	46	0.0	-64.84	345.41	8.79	-56.05
CC(C)[NH+]1CCC(N(C)C(=O)[C@@H]2C3C=CC(CC3)[C@@H]2C(=O)[O-])CC1	REAL300004339273	0	54	0.0	-65.34	367.28	10.85	-54.49
CC(C)[NH+]1CCC(N(C)C(=O)[C@H]2CCCC[C@H]2C(=O)[O-])CC1	REAL300004339274	0	52	0.0	-76.44	352.42	9.89	-66.55
CC(C)[NH+]1CCC(N(C)C(=O)C2(C(=O)[O-])CC2C2=CC=CC=C2)CC1	REAL300004339276	0	53	0.0	-67.20	387.43	10.94	-56.26
CC(C)[NH+]1CCC(N(C)C(=O)C2=C(CC(=O)[O-])C3=CC=CC=C3N2)CC1	REAL300004339277	0	53	0.0	-77.27	395.85	9.76	-67.51
CC(C)[NH+]1CCC(N(C)C(=O)CN2C=C(C(=O)[O-])C3=CC=CC=C32)CC1	REAL300004339278	0	53	0.0	-92.10	398.25	11.52	-80.58
CC(C)[NH+]1CCC(N(C)C(=O)C2CC3(CC3C(=O)[O-])C2)CC1	REAL300004339279	0	50	0.0	-79.59	357.75	10.56	-69.03
CC(C)[NH+]1CCC(N(C)C(=O)[C@H]2C[C@]2(C(=O)[O-])C(C)C)CC1	REAL300004339280	0	52	0.0	-78.30	373.54	10.51	-67.79
CC1=CC=C(C(=O)[O-])C=C1C(=O)N(C)C1CC[NH+](C(C)C)CC1	REAL300004339281	0	49	0.0	-66.96	360.92	9.97	-56.99
CC(C)[NH+]1CCC(N(C)C(=O)C2=C(C(=O)[O-])SC=C2)CC1	REAL300004339282	0	43	0.0	-75.35	330.83	9.26	-66.09
CC1=C(C(=O)[O-])C=NC=C1C(=O)N(C)C1CC[NH+](C(C)C)CC1	REAL300004339283	0	48	0.0	-72.87	347.25	7.81	-65.06
CC1=CC(C(=O)[O-])=CC=C1C(=O)N(C)C1CC[NH+](C(C)C)CC1	REAL300004339284	0	49	0.0	-74.63	358.10	9.71	-64.92
CC(C)[NH+]1CCC(N(C)C(=O)C2=CC=C(C(=O)[O-])C=C2Cl)CC1	REAL300004339285	0	46	0.0	-73.26	350.49	9.54	-63.72
CC(C)[NH+]1CCC(N(C)C(=O)C2CC3(CC(C(=O)[O-])C3)C2)CC1	REAL300004339286	0	53	0.0	-75.00	383.42	10.47	-64.53
COC1=CC(C(=O)[O-])=NC(C(=O)N(C)C2CC[NH+](C(C)C)CC2)=C1	REAL300004339287	0	49	0.0	-60.93	369.21	7.84	-53.09
CC(C)[NH+]1CCC(N(C)C(=O)C2=CC=C(C(=O)[O-])N2C)CC1	REAL300004339288	0	47	0.0	-75.52	341.49	8.56	-66.96
CC(C)[NH+]1CCC(N(C)C(=O)C2=CC=C(CCC(=O)[O-])C=C2)CC1	REAL300004339289	0	52	0.0	-73.28	383.44	10.86	-62.42
CC1=NNC(C(=O)N(C)C2CC[NH+](C(C)C)CC2)=C1C(=O)[O-]	REAL300004339290	0	46	0.0	-63.01	346.06	6.25	-56.76
CC1=C(C(=O)[O-])C(C(=O)N(C)C2CC[NH+](C(C)C)CC2)=NN1	REAL300004339290	1	46	0.0	-77.25	339.18	7.89	-69.36
CC(C)[NH+]1CCC(N(C)C(=O)C2CC3(C2)C(C(=O)[O-])C3(F)F)CC1	REAL300004339291	0	50	0.0	-77.03	368.59	10.54	-66.49
CC(C)[NH+]1CCC(N(C)C(=O)C2=CSC(C(=O)[O-])=N2)CC1	REAL300004339292	0	42	0.0	-60.84	327.16	7.18	-53.66
CC1=C(C(=O)N(C)C2CC[NH+](C(C)C)CC2)C=C(C(=O)[O-])S1	REAL300004339293	0	46	0.0	-65.47	348.60	9.15	-56.32
CC(C)[NH+]1CCC(N(C)C(=O)C2=CC3=C(SC(C(=O)[O-])=C3)S2)CC1	REAL300004339294	0	46	0.0	-80.44	365.13	9.53	-70.91
COC1=CC(C(=O)[O-])=C(Cl)C(C(=O)N(C)C2CC[NH+](C(C)C)CC2)=C1	REAL300004339295	0	50	0.0	-74.91	379.37	8.74	-66.17
CC1=C(C(=O)[O-])C=CC(F)=C1C(=O)N(C)C1CC[NH+](C(C)C)CC1	REAL300004339296	0	49	0.0	-66.06	368.04	9.93	-56.13
CC(C)[NH+]1CCC(N(C)C(=O)C2=CC3=C(C(=O)[O-])C=CC=C3S2)CC1	REAL300004339297	0	49	0.0	-87.95	370.49	10.22	-77.73
CC(C)[NH+]1CCC(N(C)C(=O)CCC2=CC=CN=C2C(=O)[O-])CC1	REAL300004339298	0	51	0.0	-75.54	373.35	8.90	-66.64
CC(C)[NH+]1CCC(N(C)C(=O)C23CC(C(=O)[O-])(C2)CO3)CC1	REAL300004339299	0	48	0.0	-69.42	347.68	7.36	-62.06
CC(C)[NH+]1CCC(N(C)C(=O)/C=C/C2=CC=C(C(=O)[O-])C=C2)CC1	REAL300004339300	0	50	0.0	-76.89	377.58	10.86	-66.03
CC(C)[NH+]1CCC(N(C)C(=O)C2(C(=O)[O-])CC3(CCC3)C2)CC1	REAL300004339301	0	53	0.0	-57.63	366.21	9.61	-48.02
CC(C)[NH+]1CCC(N(C)C(=O)C2=C(C(=O)[O-])C=NN2C)CC1	REAL300004339302	0	46	0.0	-70.96	350.75	7.09	-63.87
CC(C)[NH+]1CCC(N(C)C(=O)C2=CC3=C(N2)C(C(=O)[O-])=CS3)CC1	REAL300004339303	0	47	0.0	-66.61	364.68	8.97	-57.64
CC(C)[NH+]1CCC(N(C)C(=O)C2=CC3=C(C=C(C(=O)[O-])S3)N2)CC1	REAL300004339304	0	47	0.0	-76.16	364.77	9.08	-67.08
CC(C)[NH+]1CCC(N(C)C(=O)C2=CC3=C(N2)C(C(=O)[O-])=CO3)CC1	REAL300004339305	0	47	0.0	-68.21	355.90	8.10	-60.11
CC1=C(C(=O)[O-])C=CC=C1C(=O)N(C)C1CC[NH+](C(C)C)CC1	REAL300004339306	0	49	0.0	-78.81	351.96	9.64	-69.17
CC(C)[NH+]1CCC(N(C)C(=O)C=CC2=CC=C(C(=O)[O-])N=C2)CC1	REAL300004339307	0	49	0.0	-79.00	369.68	8.86	-70.14
CC(C)[NH+]1CCC(N(C)C(=O)C2=CC(C(=O)[O-])=CS2)CC1	REAL300004339308	0	43	0.0	-83.33	332.33	8.22	-75.11
CC(C)[NH+]1CCC(N(C)C(=O)[C@@H]2[C@H]3CC[C@H](O3)[C@@H]2C(=O)[O-])CC1	REAL300004339309	0	51	0.0	-68.20	359.32	7.93	-60.27
CC(C)[NH+]1CCC(N(C)C(=O)C2=CC=CC3=C(C(=O)[O-])C=CC=C23)CC1	REAL300004339310	0	52	0.0	-78.26	382.19	11.39	-66.87
CC(C)[NH+]1CCC(N(C)C(=O)[C@@]2(C(C)C)C[C@H]2C(=O)[O-])CC1	REAL300004339311	0	52	0.0	-65.52	362.31	9.30	-56.22
CC1=CC(C(=O)[O-])=CC=C1CC(=O)N(C)C1CC[NH+](C(C)C)CC1	REAL300004339312	0	52	0.0	-85.02	381.60	10.59	-74.43
CC(C)[NH+]1CCC(N(C)C(=O)CC2=CC(C(=O)[O-])=CS2)CC1	REAL300004339313	0	46	0.0	-79.92	360.07	9.49	-70.43
CC(C)[NH+]1CCC(N(C)C(=O)CC2=CC=C(C(=O)[O-])C(F)=C2)CC1	REAL300004339314	0	49	0.0	-85.33	373.08	10.39	-74.94
CC(C)[NH+]1CCC(N(C)C(=O)C2=C3CCCCC3=C(C(=O)[O-])S2)CC1	REAL300004339315	0	53	0.0	-72.02	388.34	10.74	-61.28
CC(C)[NH+]1CCC(N(C)C(=O)C23CCC(C(=O)[O-])(CC2)CC3)CC1	REAL300004339316	0	56	0.0	-74.75	376.18	9.88	-64.87
C[NH+]1CCC(N(CC2=CC=CO2)C(=O)C2=CC=C(C(=O)[O-])C=C2)CC1	REAL300004339317	0	47	0.0	-69.42	355.73	9.96	-59.46
C[NH+]1CCC(N(CC2=CC=CO2)C(=O)C2=CC=CC(OCC(=O)[O-])=C2)CC1	REAL300004339318	0	51	0.0	-71.89	395.21	10.54	-61.35
C[NH+]1CCC(N(CC2=CC=CO2)C(=O)C2=CC=CC(C(=O)[O-])=C2)CC1	REAL300004339319	0	47	0.0	-73.26	364.15	10.25	-63.01
C[NH+]1CCC(N(CC2=CC=CO2)C(=O)C2=CC=C(C(=O)[O-])S2)CC1	REAL300004339320	0	44	0.0	-77.53	352.17	9.33	-68.20
C[NH+]1CCC(N(CC2=CC=CO2)C(=O)C2=CC=CC(C(=O)[O-])=N2)CC1	REAL300004339321	0	46	0.0	-69.17	359.36	10.05	-59.12
C[NH+]1CCC(N(CC2=CC=CO2)C(=O)CCC2=CC=C(C(=O)[O-])C=C2)CC1	REAL300004339322	0	53	0.0	-78.77	413.40	12.17	-66.60
C[NH+]1CCC(N(CC2=CC=CO2)C(=O)C2=CC=NC(C(=O)[O-])=C2)CC1	REAL300004339323	0	46	0.0	-76.67	359.67	8.54	-68.13
C[NH+]1CCC(N(CC2=CC=CO2)C(=O)C=CC2=CC=C(C(=O)[O-])C=C2)CC1	REAL300004339324	0	51	0.0	-77.99	403.36	11.87	-66.12
C[NH+]1CCC(N(CC2=CC=CO2)C(=O)C2=CC(C(=O)[O-])=CC([N+](=O)[O-])=C2)CC1	REAL300004339325	0	49	0.0	-70.55	392.36	10.93	-59.62
C[NH+]1CCC(N(CC2=CC=CO2)C(=O)C2=CC(C(=O)[O-])=CC([N+](=O)[O-])=C2)CC1	REAL300004339326	0	49	0.0	-70.55	392.36	10.93	-59.62
C[NH+]1CCC(N(CC2=CC=CO2)C(=O)C2=CC=C(C(=O)[O-])O2)CC1	REAL300004339327	0	44	0.0	-72.63	349.61	9.74	-62.89
C[NH+]1CCC(N(CC2=CC=CO2)C(=O)CCC2=CC=CC=C2C(=O)[O-])CC1	REAL300004339328	0	53	0.0	-74.67	404.76	11.91	-62.76
C[NH+]1CCC(N(CC2=CC=CO2)C(=O)CC2=CC=CC(C(=O)[O-])=C2)CC1	REAL300004339329	0	50	0.0	-73.46	388.60	11.15	-62.31
C[NH+]1CCC(N(CC2=CC=CO2)C(=O)C2CCCC(C(=O)[O-])C2)CC1	REAL300004339330	0	53	0.0	-88.12	389.23	10.40	-77.72
C[NH+]1CCC(N(CC2=CC=CO2)C(=O)C2=CC=C(C(=O)[O-])N=C2)CC1	REAL300004339331	0	46	0.0	-65.12	349.41	7.23	-57.89
C[NH+]1CCC(N(CC2=CC=CO2)C(=O)C2=CC=C(C(=O)[O-])C=N2)CC1	REAL300004339332	0	46	0.0	-70.07	358.96	10.08	-59.99
C[NH+]1CCC(N(CC2=CC=CO2)C(=O)CC(C)(C)CC(=O)[O-])CC1	REAL300004339333	0	52	0.0	-68.40	373.13	9.92	-58.48
C[NH+]1CCC(N(CC2=CC=CO2)C(=O)C2=CC=C(C(=O)[O-])C=C2F)CC1	REAL300004339334	0	47	0.0	-72.51	356.86	10.00	-62.51
C[NH+]1CCC(N(CC2=CC=CO2)C(=O)C2=CN=C(C(=O)[O-])C=N2)CC1	REAL300004339335	0	45	0.0	-72.43	354.67	8.24	-64.19
C[NH+]1CCC(N(CC2=CC=CO2)C(=O)[C@H]2CC[C@H](C(=O)[O-])CC2)CC1	REAL300004339336	0	53	0.0	-76.72	389.72	10.46	-66.26
C[NH+]1CCC(N(CC2=CC=CO2)C(=O)C2CCC(C(=O)[O-])CC2)CC1	REAL300004339337	0	53	0.0	-77.79	385.30	10.34	-67.45
C[NH+]1CCC(N(CC2=CC=CO2)C(=O)CC2=CC=C(C(=O)[O-])C=C2)CC1	REAL300004339338	0	50	0.0	-78.32	392.00	11.36	-66.96
C[NH+]1CCC(N(CC2=CC=CO2)C(=O)CN2C=C(C(=O)[O-])N=N2)CC1	REAL300004339339	0	46	0.0	-78.85	369.21	7.29	-71.56
CC1=NC(C(=O)N(CC2=CC=CO2)C2CC[NH+](C)CC2)=CC=C1C(=O)[O-]	REAL300004339340	0	49	0.0	-69.56	373.95	10.55	-59.01
C[NH+]1CCC(N(CC2=CC=CO2)C(=O)C2=CC=C(C(=O)[O-])C=C2)CC1	REAL300004339341	0	47	0.0	-69.42	355.73	9.96	-59.46
C[NH+]1CCC(N(CC2=CC=CO2)C(=O)[C@H]2CC[C@@H](C(=O)[O-])C2)CC1	REAL300004339342	0	50	0.0	-85.65	365.42	9.65	-76.00
C[NH+]1CCC(N(CC2=CC=CO2)C(=O)C2=CC=CC(CC(=O)[O-])=C2)CC1	REAL300004339343	0	50	0.0	-71.65	386.30	11.03	-60.62
C[NH+]1CCC(N(CC2=CC=CO2)C(=O)C2=C(CC(=O)[O-])OC=C2)CC1	REAL300004339344	0	47	0.0	-73.01	360.23	9.23	-63.78
CC1=COC(CC(=O)[O-])=C1C(=O)N(CC1=CC=CO1)C1CC[NH+](C)CC1	REAL300004339345	0	50	0.0	-57.71	378.23	9.42	-48.29
C[NH+]1CCC(N(CC2=CC=CO2)C(=O)C2=CC(C(=O)[O-])=CC=N2)CC1	REAL300004339346	0	46	0.0	-71.55	359.57	10.07	-61.48
C[NH+]1CCC(N(CC2=CC=CO2)C(=O)CC2CCC(C(=O)[O-])CC2)CC1	REAL300004339347	0	56	0.0	-74.56	405.01	11.43	-63.13
C[NH+]1CCC(N(CC2=CC=CO2)C(=O)CC(C)(C)CC(=O)[O-])CC1	REAL300004339348	0	52	0.0	-68.40	373.13	9.92	-58.48
C[NH+]1CCC(N(CC2=CC=CO2)C(=O)CCCC(=O)[O-])CC1	REAL300004339349	0	46	0.0	-69.94	350.78	9.09	-60.85
CC(CC(=O)[O-])CC(=O)N(CC1=CC=CO1)C1CC[NH+](C)CC1	REAL300004339350	0	49	0.0	-69.03	363.39	9.54	-59.49
C[NH+]1CCC(N(CC2=CC=CO2)C(=O)C2=CC=NC3=C(C(=O)[O-])C=NN32)CC1	REAL300004339351	0	49	0.0	-81.46	380.49	9.06	-72.40
C[NH+]1CCC(N(CC2=CC=CO2)C(=O)C2=C(CC(=O)[O-])C3=CC=CC=C3N2)CC1	REAL300004339352	0	54	0.0	-79.44	410.67	12.17	-67.27
C[NH+]1CCC(N(CC2=CC=CO2)C(=O)C2=NOC(C(=O)[O-])=C2)CC1	REAL300004339353	0	43	0.0	-68.94	343.98	8.74	-60.20
CC1=C(C(=O)N(CC2=CC=CO2)C2CC[NH+](C)CC2)C=C(C(=O)[O-])O1	REAL300004339354	0	47	0.0	-76.41	361.25	9.47	-66.94
CC1=C(C(=O)[O-])OC(C(=O)N(CC2=CC=CO2)C2CC[NH+](C)CC2)=C1	REAL300004339355	0	47	0.0	-73.02	367.37	10.33	-62.69
C[NH+]1CCC(N(CC2=CC=CO2)C(=O)CN2C=C(C(=O)[O-])C=N2)CC1	REAL300004339356	0	47	0.0	-76.64	374.10	8.77	-67.87
C[NH+]1CCC(N(CC2=CC=CO2)C(=O)C2=CC=C(C=CC(=O)[O-])O2)CC1	REAL300004339357	0	48	0.0	-73.15	383.56	10.84	-62.31
C[NH+]1CCC(N(CC2=CC=CO2)C(=O)C2=CC=C(OCC(=O)[O-])C=C2)CC1	REAL300004339358	0	51	0.0	-74.37	386.68	10.23	-64.14
C[NH+]1CCC(N(CC2=CC=CO2)C(=O)CCSCC(=O)[O-])CC1	REAL300004339359	0	47	0.0	-69.11	373.81	9.68	-59.43
C[NH+]1CCC(N(CC2=CC=CO2)C(=O)C2=CC=C(C(=O)[O-])C=N2)CC1	REAL300004339360	0	46	0.0	-70.07	358.96	10.08	-59.99
C[NH+]1CCC(N(CC2=CC=CO2)C(=O)COCC(=O)[O-])CC1	REAL300004339361	0	44	0.0	-71.84	342.91	8.22	-63.62
CN1N=C(C(=O)[O-])C=C1C(=O)N(CC1=CC=CO1)C1CC[NH+](C)CC1	REAL300004339362	0	47	0.0	-81.40	360.57	7.96	-73.44
C[C@@H]1C[C@H](C(=O)N(CC2=CC=CO2)C2CC[NH+](C)CC2)O[C@H]1C(=O)[O-]	REAL300004339363	0	51	0.0	-71.95	379.52	9.53	-62.42
C[NH+]1CCC(N(CC2=CC=CO2)C(=O)C2=CC=C(CC(=O)[O-])C=C2)CC1	REAL300004339364	0	50	0.0	-71.19	377.80	10.72	-60.47
C[NH+]1CCC(N(CC2=CC=CO2)C(=O)C2=CC=C(C=CC(=O)[O-])C=C2)CC1	REAL300004339365	0	51	0.0	-74.32	387.84	11.25	-63.07
C[NH+]1CCC(N(CC2=CC=CO2)C(=O)C=CC2=CC(C(=O)[O-])=CO2)CC1	REAL300004339366	0	48	0.0	-74.62	387.87	10.11	-64.51
C[NH+]1CCC(N(CC2=CC=CO2)C(=O)COCC2=C(C(=O)[O-])N=CO2)CC1	REAL300004339367	0	50	0.0	-82.36	400.10	6.31	-76.05
C[NH+]1CCC(N(CC2=CC=CO2)C(=O)C=CC2=CC=C(C(=O)[O-])O2)CC1	REAL300004339368	0	48	0.0	-76.24	389.44	10.48	-65.76
C[NH+]1CCC(N(CC2=CC=CO2)C(=O)[C@H]2CC[C@@H](C(=O)[O-])C2)CC1	REAL300004339369	0	50	0.0	-85.65	365.42	9.65	-76.00
CC1=CC=C(C(=O)N(CC2=CC=CO2)C2CC[NH+](C)CC2)C=C1C(=O)[O-]	REAL300004339370	0	50	0.0	-97.59	370.95	10.48	-87.11
C[NH+]1CCC(N(CC2=CC=CO2)C(=O)C2=CN=CC(C(=O)[O-])=C2)CC1	REAL300004339371	0	46	0.0	-84.10	347.22	6.98	-77.12
CC1=NC=C(C(=O)[O-])C=C1C(=O)N(CC1=CC=CO1)C1CC[NH+](C)CC1	REAL300004339372	0	49	0.0	-70.09	382.64	9.19	-60.90
C[NH+]1CCC(N(CC2=CC=CO2)C(=O)CN2C=CC(C(=O)[O-])=N2)CC1	REAL300004339373	0	47	0.0	-81.00	373.41	8.80	-72.20
C[NH+]1CCC(N(CC2=CC=CO2)C(=O)CCCN2C=CC(C(=O)[O-])=N2)CC1	REAL300004339374	0	53	0.0	-83.87	417.02	10.22	-73.65
C[NH+]1CCC(N(CC2=CC=CO2)C(=O)[C@H]2CC[C@H]2C(=O)[O-])CC1	REAL300004339375	0	47	0.0	-60.60	346.07	9.04	-51.56
C[NH+]1CCC(N(CC2=CC=CO2)C(=O)[C@H]2CC[C@@H](CCC(=O)[O-])O2)CC1	REAL300004339376	0	54	0.0	-76.51	407.19	10.34	-66.17
C[NH+]1CCC(N(CC2=CC=CO2)C(=O)CC[C@@H]2C[C@H](C(=O)[O-])CO2)CC1	REAL300004339377	0	54	0.0	-70.76	406.73	9.27	-61.49
C[NH+]1CCC(N(CC2=CC=CO2)C(=O)[C@H]2CC[C@H]2C(=O)[O-])CC1	REAL300004339378	0	47	0.0	-60.60	346.07	9.04	-51.56
C[NH+]1CCC(N(CC2=CC=CO2)C(=O)[C@H]2C[C@H]2C(=O)[O-])CC1	REAL300004339379	0	44	0.0	-82.71	332.15	9.58	-73.13
CC1=C(C(=O)N(CC2=CC=CO2)C2CC[NH+](C)CC2)OC(C(=O)[O-])=C1	REAL300004339380	0	47	0.0	-73.46	368.18	10.31	-63.15
C[NH+]1CCC(N(CC2=CC=CO2)C(=O)[C@@H]2C3C=CC(CC3)[C@@H]2C(=O)[O-])CC1	REAL300004339381	0	55	0.0	-73.56	382.33	11.51	-62.05
CCC(C(=O)[O-])C(=O)N(CC1=CC=CO1)C1CC[NH+](C)CC1	REAL300004339382	0	46	0.0	-63.42	349.00	8.91	-54.51
CC(C)C(C(=O)[O-])C(=O)N(CC1=CC=CO1)C1CC[NH+](C)CC1	REAL300004339383	0	49	0.0	-68.77	363.17	9.82	-58.95
C[NH+]1CCC(N(CC2=CC=CO2)C(=O)[C@H]2CCCC[C@H]2C(=O)[O-])CC1	REAL300004339384	0	53	0.0	-88.06	376.22	10.93	-77.13
C[NH+]1CCC(N(CC2=CC=CO2)C(=O)CN2CCCC(C(=O)[O-])C2)CC1	REAL300004339385	1	55	0.0	-73.55	406.52	8.67	-64.88
C[NH+]1CCC(N(CC2=CC=CO2)C(=O)[C@@H]2C[C@H]2C(=O)[O-])CC1	REAL300004339386	0	44	0.0	-79.00	337.45	8.81	-70.19
C[NH+]1CCC(N(CC2=CC=CO2)C(=O)C2=C(CC(=O)[O-])C3=CC=CC=C3N2)CC1	REAL300004339387	0	54	0.0	-79.44	410.67	12.17	-67.27
C[NH+]1CCC(N(CC2=CC=CO2)C(=O)CN2C=C(C(=O)[O-])C3=CC=CC=C32)CC1	REAL300004339388	0	54	0.0	-86.21	421.96	12.57	-73.64
C[NH+]1CCC(N(CC2=CC=CO2)C(=O)C2CC3(CC3C(=O)[O-])C2)CC1	REAL300004339389	0	51	0.0	-81.65	379.81	10.53	-71.12
C[NH+]1CCC(N(CC2=CC=CO2)C(=O)[C@H]2C[C@@H](C(=O)[O-])C2)CC1	REAL300004339390	0	47	0.0	-77.43	351.09	9.25	-68.18
CC(C)[C@@]1(C(=O)[O-])C[C@@H]1C(=O)N(CC1=CC=CO1)C1CC[NH+](C)CC1	REAL300004339391	0	53	0.0	-83.89	389.80	11.38	-72.51
CC1=CC=C(C(=O)[O-])C=C1C(=O)N(CC1=CC=CO1)C1CC[NH+](C)CC1	REAL300004339392	0	50	0.0	-71.25	387.93	11.02	-60.23
C[NH+]1CCC(N(CC2=CC=CO2)C(=O)C2CC(C)(C(=O)[O-])C2)CC1	REAL300004339393	0	50	0.0	-75.00	367.99	9.62	-65.38
C[NH+]1CCC(N(CC2=CC=CO2)C(=O)C2=CC(C(=O)[O-])=NN2)CC1	REAL300004339394	0	44	0.0	-81.92	343.19	7.50	-74.42
CC1=C(C(=O)[O-])C=NC=C1C(=O)N(CC1=CC=CO1)C1CC[NH+](C)CC1	REAL300004339395	0	49	0.0	-75.09	377.81	9.05	-66.04
CCCC(C(=O)[O-])C(=O)N(CC1=CC=CO1)C1CC[NH+](C)CC1	REAL300004339396	0	49	0.0	-63.80	370.50	9.70	-54.10
CC1=CC(C(=O)[O-])=CC=C1C(=O)N(CC1=CC=CO1)C1CC[NH+](C)CC1	REAL300004339397	0	50	0.0	-78.77	387.41	11.01	-67.76
C[NH+]1CCC(N(CC2=CC=CO2)C(=O)C2=CC=C(C(=O)[O-])C=C2Cl)CC1	REAL300004339398	0	47	0.0	-70.26	364.68	10.42	-59.84
C[NH+]1CCC(N(CC2=CC=CO2)C(=O)C2CC3(CC(C(=O)[O-])C3)C2)CC1	REAL300004339399	0	54	0.0	-82.88	400.56	11.10	-71.78
COC1=CC(C(=O)[O-])=NC(C(=O)N(CC2=CC=CO2)C2CC[NH+](C)CC2)=C1	REAL300004339400	0	50	0.0	-67.34	389.03	9.38	-57.96
CN1C(C(=O)[O-])=CC=C1C(=O)N(CC1=CC=CO1)C1CC[NH+](C)CC1	REAL300004339401	0	48	0.0	-74.00	364.32	9.53	-64.47
C[NH+]1CCC(N(CC2=CC=CO2)C(=O)C2=CC=C(CCC(=O)[O-])C=C2)CC1	REAL300004339402	0	53	0.0	-74.85	399.20	11.52	-63.33
C[NH+]1CCC(N(CC2=CC=CO2)C(=O)CC2(CC(=O)[O-])CC2)CC1	REAL300004339403	0	50	0.0	-67.64	375.17	10.22	-57.42
C[NH+]1CCC(N(CC2=CC=CO2)C(=O)C2CC3(C2)C(C(=O)[O-])C3(F)F)CC1	REAL300004339404	0	51	0.0	-79.01	392.83	10.72	-68.29
C[NH+]1CCC(N(CC2=CC=CO2)C(=O)C2=CSC(C(=O)[O-])=N2)CC1	REAL300004339405	0	43	0.0	-67.44	352.24	8.89	-58.55
COC(C(=O)[O-])C(=O)N(CC1=CC=CO1)C1CC[NH+](C)CC1	REAL300004339406	0	44	0.0	-62.67	333.48	7.48	-55.19
C[NH+]1CCC(N(CC2=CC=CO2)C(=O)[C@@]2(C)C[C@H]2C(=O)[O-])CC1	REAL300004339407	0	47	0.0	-82.36	344.68	9.97	-72.39
CC1=C(C(=O)N(CC2=CC=CO2)C2CC[NH+](C)CC2)C=C(C(=O)[O-])S1	REAL300004339408	0	47	0.0	-71.19	382.71	10.28	-60.91
C[NH+]1CCC(N(CC2=CC=CO2)C(=O)C2=CC3=C(C(=O)[O-])C=CC=C3S2)CC1	REAL300004339409	0	50	0.0	-82.75	392.98	11.44	-71.31
C[NH+]1CCC(N(CC2=CC=CO2)C(=O)CCC2=CC=CN=C2C(=O)[O-])CC1	REAL300004339410	0	52	0.0	-79.21	400.94	10.15	-69.06
C[NH+]1CCC(N(CC2=CC=CO2)C(=O)/C=C/C2=CC=C(C(=O)[O-])C=C2)CC1	REAL300004339411	0	51	0.0	-78.03	403.34	11.87	-66.16
C[NH+]1CCC(N(CC2=CC=CO2)C(=O)C2=CC3=C(N2)C(C(=O)[O-])=CS3)CC1	REAL300004339412	0	48	0.0	-75.39	386.29	10.25	-65.14
C[NH+]1CCC(N(CC2=CC=CO2)C(=O)C2=CC3=C(C=C(C(=O)[O-])S3)N2)CC1	REAL300004339413	0	48	0.0	-79.23	384.68	10.57	-68.66
C[NH+]1CCC(N(CC2=CC=CO2)C(=O)C2=CC3=C(N2)C(C(=O)[O-])=CO3)CC1	REAL300004339414	0	48	0.0	-76.22	377.63	9.39	-66.83
CC1=C(C(=O)[O-])C=CC=C1C(=O)N(CC1=CC=CO1)C1CC[NH+](C)CC1	REAL300004339415	0	50	0.0	-81.00	381.82	10.89	-70.11
C[NH+]1CCC(N(CC2=CC=CO2)C(=O)C=CC2=CC=C(C(=O)[O-])N=C2)CC1	REAL300004339416	0	50	0.0	-80.27	399.14	10.09	-70.18
C[NH+]1CCC(N(CC2=CC=CO2)C(=O)C2=CC(C(=O)[O-])=CS2)CC1	REAL300004339417	0	44	0.0	-82.46	351.06	9.17	-73.29
C[NH+]1CCC(N(CC2=CC=CO2)C(=O)[C@@H]2[C@H]3CC[C@H](O3)[C@@H]2C(=O)[O-])CC1	REAL300004339418	0	52	0.0	-75.85	380.11	8.99	-66.86
C[NH+]1CCC(N(CC2=CC=CO2)C(=O)C2=CC=CC3=C(C(=O)[O-])C=CC=C23)CC1	REAL300004339419	0	53	0.0	-82.64	408.58	12.43	-70.21
CC(C)[C@]1(C(=O)N(CC2=CC=CO2)C2CC[NH+](C)CC2)C[C@H]1C(=O)[O-]	REAL300004339420	0	53	0.0	-67.72	376.50	10.69	-57.03
CC1=CC(C(=O)[O-])=CC=C1CC(=O)N(CC1=CC=CO1)C1CC[NH+](C)CC1	REAL300004339421	0	53	0.0	-79.19	408.72	11.84	-67.35
C[NH+]1CCC(N(CC2=CC=CO2)C(=O)CC2=CC(C(=O)[O-])=CS2)CC1	REAL300004339422	0	47	0.0	-73.49	380.15	10.30	-63.19
C[NH+]1CCC(N(CC2=CC=CO2)C(=O)CC2=CC=C(C(=O)[O-])C(F)=C2)CC1	REAL300004339423	0	50	0.0	-81.21	396.57	11.39	-69.82
C[NH+]1CCC(N(CC2=CC=CO2)C(=O)[C@H]2[C@@H](C(=O)[O-])C2(C)C)CC1	REAL300004339424	0	50	0.0	-74.51	363.92	10.40	-64.11
C[NH+](C)CC1=CC=CC(CNC(=O)C2=CC=C(C(=O)[O-])C=C2)=C1	REAL300004339474	0	43	0.0	-75.45	353.31	9.10	-66.35
C[NH+](C)CC1=CC=CC(CNC(=O)C2=CC=CC(OCC(=O)[O-])=C2)=C1	REAL300004339475	0	47	0.0	-82.71	384.40	9.37	-73.34
C[NH+](C)CC1=CC=CC(CNC(=O)C2=CC=CC(C(=O)[O-])=C2)=C1	REAL300004339476	0	43	0.0	-85.63	353.32	9.10	-76.53
C[NH+](C)CC1=CC=CC(CNC(=O)C2=CC=C(C(=O)[O-])S2)=C1	REAL300004339477	0	40	0.0	-69.51	347.61	8.26	-61.25
C[NH+](C)CC1=CC=CC(CNC(=O)C2=CC=CC(C(=O)[O-])=N2)=C1	REAL300004339478	0	42	0.0	-66.29	351.44	7.37	-58.92
CC(SC1=CC=CC=C1C(=O)NCC1=CC=CC(C[NH+](C)C)=C1)C(=O)[O-]	REAL300004339479	0	50	0.0	-84.93	406.15	10.85	-74.08
CCOC1=CC(C(=O)NCC2=CC=CC(C[NH+](C)C)=C2)=CC=C1OCC(=O)[O-]	REAL300004339480	0	54	0.0	-80.54	435.39	10.05	-70.49
C[NH+](C)CC1=CC=CC(CNC(=O)CCC2=CC=C(C(=O)[O-])C=C2)=C1	REAL300004339481	0	49	0.0	-80.38	399.39	10.58	-69.80
C[NH+](C)CC1=CC=CC(CNC(=O)C2=CC=NC(C(=O)[O-])=C2)=C1	REAL300004339482	0	42	0.0	-87.28	349.46	7.33	-79.95
C[NH+](C)CC1=CC=CC(CNC(=O)C=CC2=CC=C(C(=O)[O-])C=C2)=C1	REAL300004339483	0	47	0.0	-79.71	387.89	10.28	-69.43
C[NH+](C)CC1=CC=CC(CNC(=O)C2=CC(C(=O)[O-])=CC([N+](=O)[O-])=C2)=C1	REAL300004339484	0	45	0.0	-75.09	381.45	9.76	-65.33
C[NH+](C)CC1=CC=CC(CNC(=O)C2=CC(C(=O)[O-])=CC([N+](=O)[O-])=C2)=C1	REAL300004339485	0	45	0.0	-75.09	381.45	9.76	-65.33
CC1=C(C(=O)[O-])C=NN1C1=CC=C(C(=O)NCC2=CC=CC(C[NH+](C)C)=C2)C=C1	REAL300004339486	0	53	0.0	-80.32	428.37	10.65	-69.67
C[NH+](C)CC1=CC=CC(CNC(=O)C2=CC(C(=O)[O-])=NN2C2=CC=CC=C2)=C1	REAL300004339487	0	50	0.0	-77.83	411.45	10.11	-67.72
C[NH+](C)CC1=CC=CC(CNC(=O)C2=CC=C(C(=O)[O-])O2)=C1	REAL300004339488	0	40	0.0	-65.64	339.81	7.48	-58.16
C[NH+](C)CC1=CC=CC(CNC(=O)CCC2=CC=CC=C2C(=O)[O-])=C1	REAL300004339489	0	49	0.0	-72.09	390.74	10.32	-61.77
CC1=CC(C(=O)NCC2=CC=CC(C[NH+](C)C)=C2)=CC(C)=C1OCC(=O)[O-]	REAL300004339490	0	53	0.0	-77.44	428.40	10.92	-66.52
C[NH+](C)CC1=CC=CC(CNC(=O)CC2=CC=CC(C(=O)[O-])=C2)=C1	REAL300004339491	0	46	0.0	-83.08	378.05	9.76	-73.32
C[NH+](C)CC1=CC=CC(CNC(=O)C2CCCC(C(=O)[O-])C2)=C1	REAL300004339492	0	49	0.0	-85.47	372.92	9.16	-76.31
C[NH+](C)CC1=CC=CC(CNC(=O)C2=CC=C(C(=O)[O-])N=C2)=C1	REAL300004339493	0	42	0.0	-75.34	349.20	7.32	-68.02
C[NH+](C)CC1=CC=CC(CNC(=O)C2=CC=C(C(=O)[O-])C=N2)=C1	REAL300004339494	0	42	0.0	-67.28	350.72	7.36	-59.92
C[NH+](C)CC1=CC=CC(CNC(=O)CC(C)(C)CC(=O)[O-])=C1	REAL300004339495	0	48	0.0	-75.69	362.53	8.52	-67.17
C[NH+](C)CC1=CC=CC(CNC(=O)C2=CC=C(C(=O)[O-])C=C2F)=C1	REAL300004339496	0	43	0.0	-75.52	357.85	9.16	-66.36
C[NH+](C)CC1=CC=CC(CNC(=O)C2=CN=C(C(=O)[O-])C=N2)=C1	REAL300004339497	0	41	0.0	-69.31	346.31	5.49	-63.82
C[NH+](C)CC1=CC=CC(CNC(=O)[C@H]2CC[C@H](C(=O)[O-])CC2)=C1	REAL300004339498	0	49	0.0	-75.31	378.13	9.29	-66.02
C[NH+](C)CC1=CC=CC(CNC(=O)C2CCC(C(=O)[O-])CC2)=C1	REAL300004339499	0	49	0.0	-76.71	371.65	9.14	-67.57
C[NH+](C)CC1=CC=CC(CNC(=O)CC2=CC=C(C(=O)[O-])C=C2)=C1	REAL300004339500	0	46	0.0	-87.03	377.99	9.77	-77.26
C[NH+](C)CC1=CC=CC(CNC(=O)CN2C=C(C(=O)[O-])N=N2)=C1	REAL300004339501	0	42	0.0	-88.81	355.13	5.76	-83.05
CC1=NC(C(=O)NCC2=CC=CC(C[NH+](C)C)=C2)=CC=C1C(=O)[O-]	REAL300004339502	0	45	0.0	-67.27	367.00	7.87	-59.40
C[NH+](C)CC1=CC=CC(CNC(=O)C2=CC(Br)=CC(C(=O)[O-])=C2)=C1	REAL300004339503	0	43	0.0	-78.22	374.58	9.70	-68.52
C[NH+](C)CC1=CC=CC(CNC(=O)C2=CC=C(C(=O)[O-])C=C2)=C1	REAL300004339504	0	43	0.0	-75.45	353.31	9.10	-66.35
C[NH+](C)CC1=CC=CC(CNC(=O)[C@H]2CC[C@@H](C(=O)[O-])C2)=C1	REAL300004339505	0	46	0.0	-82.95	361.74	8.66	-74.29
C[NH+](C)CC1=CC=CC(CNC(=O)C2=CC=CC(CC(=O)[O-])=C2)=C1	REAL300004339506	0	46	0.0	-78.84	375.51	9.86	-68.98
C[NH+](C)CC1=CC=CC(CNC(=O)C2=CC=CC=C2C2=CC=CC=C2C(=O)[O-])=C1	REAL300004339507	0	53	0.0	-76.49	419.49	12.42	-64.07
C[NH+](C)CC1=CC=CC(CNC(=O)C2=C(CC(=O)[O-])OC=C2)=C1	REAL300004339508	0	43	0.0	-79.02	355.79	8.00	-71.02
CC1=COC(CC(=O)[O-])=C1C(=O)NCC1=CC=CC(C[NH+](C)C)=C1	REAL300004339509	0	46	0.0	-82.86	382.62	8.62	-74.24
C[NH+](C)CC1=CC=CC(CNC(=O)C2=CC(C(=O)[O-])=CC=N2)=C1	REAL300004339510	0	42	0.0	-75.47	350.93	7.37	-68.10
C[NH+](C)CC1=CC=CC(CNC(=O)C23CC(C(=O)[O-])(C2)C3)=C1	REAL300004339511	0	44	0.0	-74.03	356.75	8.66	-65.37
C[NH+](C)CC1=CC=CC(CNC(=O)CC2CCC(C(=O)[O-])CC2)=C1	REAL300004339512	0	52	0.0	-82.35	398.12	10.03	-72.32
C[NH+](C)CC1=CC=CC(CNC(=O)C23CCC(C(=O)[O-])(CC2)C3)=C1	REAL300004339513	0	50	0.0	-83.38	387.29	9.48	-73.90
C[NH+](C)CC1=CC=CC(CNC(=O)C23CCC(C(=O)[O-])(CC2)CC3)=C1	REAL300004339514	0	53	0.0	-77.09	396.84	10.00	-67.09
C[NH+](C)CC1=CC=CC(CNC(=O)CC(C)(C)CC(=O)[O-])=C1	REAL300004339515	0	48	0.0	-75.69	362.53	8.52	-67.17
C[NH+](C)CC1=CC=CC(CNC(=O)C2=CC=NC3=C(C(=O)[O-])C=NN32)=C1	REAL300004339516	0	45	0.0	-78.12	375.20	8.40	-69.72
C[NH+](C)CC1=CC=CC(CNC(=O)C2=C(CC(=O)[O-])C3=CC=CC=C3N2)=C1	REAL300004339517	0	50	0.0	-84.07	405.49	9.80	-74.27
C[NH+](C)CC1=CC=CC(CNC(=O)C2=NOC(C(=O)[O-])=C2)=C1	REAL300004339518	0	39	0.0	-65.74	334.19	6.66	-59.08
C[NH+](C)CC1=CC=CC(CNC(=O)C2(C(=O)[O-])CCCC2)=C1	REAL300004339519	0	46	0.0	-61.77	357.50	8.77	-53.00
C[NH+](C)CC1=CC=CC(CNC(=O)CC2CCCC3=CC=C(C(=O)[O-])C=C32)=C1	REAL300004339520	0	56	0.0	-73.65	432.24	12.00	-61.65
CC1=C(C(=O)NCC2=CC=CC(C[NH+](C)C)=C2)C=C(C(=O)[O-])O1	REAL300004339521	0	43	0.0	-69.62	356.51	8.24	-61.38
CC1=C(C(=O)[O-])OC(C(=O)NCC2=CC=CC(C[NH+](C)C)=C2)=C1	REAL300004339522	0	43	0.0	-66.13	357.67	8.07	-58.06
C[NH+](C)CC1=CC=CC(CNC(=O)CN2C=C(C(=O)[O-])C=N2)=C1	REAL300004339523	0	43	0.0	-84.94	360.12	7.24	-77.70
C[NH+](C)CC1=CC=CC(CNC(=O)C2=CC=C(C=CC(=O)[O-])O2)=C1	REAL300004339524	0	44	0.0	-68.51	372.87	8.68	-59.83
C[NH+](C)CC1=CC=CC(CNC(=O)C2(C(=O)[O-])CC3(CCC3)C2)=C1	REAL300004339525	0	50	0.0	-66.96	384.50	9.79	-57.17
C[NH+](C)CC1=CC=CC(CNC(=O)C2=CC=C(OCC(=O)[O-])C=C2)=C1	REAL300004339526	0	47	0.0	-75.42	384.32	9.38	-66.04
C[NH+](C)CC1=CC=CC(CNC(=O)C2CC(C(=O)[O-])=NN2C2=CC=CC=C2)=C1	REAL300004339527	0	52	0.0	-80.83	421.45	9.64	-71.19
C[NH+](C)CC1=CC=CC(CNC(=O)CCSCC(=O)[O-])=C1	REAL300004339528	0	43	0.0	-73.93	363.15	8.29	-65.64
C[NH+](C)CC1=CC=CC(CNC(=O)C2=CC=C(C(=O)[O-])C=N2)=C1	REAL300004339529	0	42	0.0	-67.28	350.72	7.36	-59.92
CN1N=C(C(=O)[O-])C=C1C(=O)NCC1=CC(C[NH+](C)C)=CC=C1	REAL300004339530	0	43	0.0	-73.90	355.76	6.76	-67.14
C[C@@H]1C[C@H](C(=O)NCC2=CC=CC(C[NH+](C)C)=C2)O[C@H]1C(=O)[O-]	REAL300004339531	0	47	0.0	-80.77	375.64	8.60	-72.17
C[NH+](C)CC1=CC=CC(CNC(=O)C(C)(C)CCC(=O)[O-])=C1	REAL300004339532	0	48	0.0	-80.93	371.34	8.64	-72.29
C[NH+](C)CC1=CC=CC(CNC(=O)C2=CC=C(CC(=O)[O-])C=C2)=C1	REAL300004339533	0	46	0.0	-72.24	375.56	9.86	-62.38
C[NH+](C)CC1=CC=CC(CNC(=O)C2=CC=C(C=CC(=O)[O-])C=C2)=C1	REAL300004339534	0	47	0.0	-76.88	385.45	10.38	-66.50
C[NH+](C)CC1=CC=CC(CNC(=O)C=CC2=CC(C(=O)[O-])=CO2)=C1	REAL300004339535	0	44	0.0	-76.80	372.39	8.52	-68.28
C[NH+](C)CC1=CC=CC(CNC(=O)C2=CC=CC=C2CCC(=O)[O-])=C1	REAL300004339536	0	49	0.0	-84.39	388.71	10.63	-73.76
C[NH+](C)CC1=CC=CC(CNC(=O)COCC2=C(C(=O)[O-])N=CO2)=C1	REAL300004339537	0	46	0.0	-84.74	386.08	4.84	-79.90
C[NH+](C)CC1=CC=CC(CNC(=O)C=CC2=CC=C(C(=O)[O-])O2)=C1	REAL300004339538	0	44	0.0	-72.94	373.93	8.91	-64.03
C[NH+](C)CC1=CC=CC(CNC(=O)[C@H]2CC[C@@H](C(=O)[O-])C2)=C1	REAL300004339539	0	46	0.0	-82.95	361.74	8.66	-74.29
CC1=CC=C(C(=O)NCC2=CC=CC(C[NH+](C)C)=C2)C=C1C(=O)[O-]	REAL300004339540	0	46	0.0	-85.21	369.32	9.62	-75.59
C[NH+](C)CC1=CC=CC(CNC(=O)C2=CN=CC(C(=O)[O-])=C2)=C1	REAL300004339541	0	42	0.0	-77.41	348.54	7.30	-70.11
CC1=NC=C(C(=O)[O-])C=C1C(=O)NCC1=CC=CC(C[NH+](C)C)=C1	REAL300004339542	0	45	0.0	-63.79	364.77	7.96	-55.83
C[NH+](C)CC1=CC=CC(CNC(=O)CN2C=CC(C(=O)[O-])=N2)=C1	REAL300004339543	0	43	0.0	-97.98	359.39	7.27	-90.71
C[NH+](C)CC1=CC=CC(CNC(=O)CCCN2C=CC(C(=O)[O-])=N2)=C1	REAL300004339544	0	49	0.0	-97.22	403.06	8.63	-88.59
C[NH+](C)CC1=CC=CC(CNC(=O)[C@H]2CC[C@@H](CCC(=O)[O-])O2)=C1	REAL300004339545	0	50	0.0	-84.95	397.16	9.04	-75.91
C[NH+](C)CC1=CC=CC(CNC(=O)CC[C@@H]2C[C@H](C(=O)[O-])CO2)=C1	REAL300004339546	0	50	0.0	-78.27	396.13	7.90	-70.37
CC1=C(C(=O)NCC2=CC=CC(C[NH+](C)C)=C2)OC(C(=O)[O-])=C1	REAL300004339547	0	43	0.0	-65.97	357.56	8.16	-57.81
C[NH+](C)CC1=CC=CC(CNC(=O)[C@@H]2C3C=CC(CC3)[C@@H]2C(=O)[O-])=C1	REAL300004339548	0	51	0.0	-65.50	384.88	10.16	-55.34
C[NH+](C)CC1=CC=CC(CNC(=O)[C@H]2CCCC[C@H]2C(=O)[O-])=C1	REAL300004339549	0	49	0.0	-78.43	366.71	9.86	-68.57
C[NH+](C)CC1=CC=CC(CNC(=O)CN2CCCC(C(=O)[O-])C2)=C1	REAL300004339550	1	51	0.0	-73.74	392.56	7.14	-66.60
C[NH+](C)CC1=CC=CC(CNC(=O)C2(C(=O)[O-])CC2C2=CC=CC=C2)=C1	REAL300004339551	0	50	0.0	-65.09	393.27	11.11	-53.98
C[NH+](C)CC1=CC=CC(CNC(=O)C2=C(CC(=O)[O-])C3=CC=CC=C3N2)=C1	REAL300004339552	0	50	0.0	-84.07	405.49	9.80	-74.27
C[NH+](C)CC1=CC=CC(CNC(=O)CN2C=C(C(=O)[O-])C3=CC=CC=C32)=C1	REAL300004339553	0	50	0.0	-97.21	411.39	11.21	-86.00
C[NH+](C)CC1=CC=CC(CNC(=O)C2CC3(CC3C(=O)[O-])C2)=C1	REAL300004339554	0	47	0.0	-85.09	371.27	10.25	-74.84
CC(C)[C@@]1(C(=O)[O-])C[C@@H]1C(=O)NCC1=CC=CC(C[NH+](C)C)=C1	REAL300004339555	0	49	0.0	-87.99	385.07	9.86	-78.13
CC1=CC=C(C(=O)[O-])C=C1C(=O)NCC1=CC=CC(C[NH+](C)C)=C1	REAL300004339556	0	46	0.0	-66.02	369.40	9.76	-56.26
C[NH+](C)CC1=CC=CC(CNC(=O)C2CC(C)(C(=O)[O-])C2)=C1	REAL300004339557	0	46	0.0	-70.67	362.49	8.51	-62.16
C[NH+](C)CC1=CC=CC(CNC(=O)C2=C(C(=O)[O-])SC=C2)=C1	REAL300004339558	0	40	0.0	-86.54	341.12	9.03	-77.51
C[NH+](C)CC1=CC=CC(CNC(=O)C2=CC(C(=O)[O-])=NN2)=C1	REAL300004339559	0	40	0.0	-79.60	337.24	5.50	-74.10
CC1=C(C(=O)[O-])C=NC=C1C(=O)NCC1=CC=CC(C[NH+](C)C)=C1	REAL300004339560	0	45	0.0	-75.41	358.99	7.87	-67.54
CC1=CC(C(=O)[O-])=CC=C1C(=O)NCC1=CC=CC(C[NH+](C)C)=C1	REAL300004339561	0	46	0.0	-75.49	369.33	9.78	-65.71
C[NH+](C)CC1=CC=CC(CNC(=O)C2=CC=C(C(=O)[O-])C=C2Cl)=C1	REAL300004339562	0	43	0.0	-74.10	365.81	9.59	-64.51
C[NH+](C)CC1=CC=CC(CNC(=O)C2CC3(CC(C(=O)[O-])C3)C2)=C1	REAL300004339563	0	50	0.0	-77.97	394.29	9.94	-68.03
COC1=CC(C(=O)[O-])=NC(C(=O)NCC2=CC=CC(C[NH+](C)C)=C2)=C1	REAL300004339564	0	46	0.0	-64.18	381.17	6.68	-57.50
CN1C(C(=O)[O-])=CC=C1C(=O)NCC1=CC(C[NH+](C)C)=CC=C1	REAL300004339565	0	44	0.0	-75.80	355.94	8.31	-67.49
C[NH+](C)CC1=CC=CC(CNC(=O)C2(C(=O)[O-])CC=CC2)=C1	REAL300004339566	0	44	0.0	-61.50	349.80	8.63	-52.87
C[NH+](C)CC1=CC=CC(CNC(=O)C2=CC=C(CCC(=O)[O-])C=C2)=C1	REAL300004339567	0	49	0.0	-74.54	396.96	10.67	-63.87
CC1=NNC(C(=O)NCC2=CC=CC(C[NH+](C)C)=C2)=C1C(=O)[O-]	REAL300004339568	0	43	0.0	-80.46	348.87	6.91	-73.55
C[NH+](C)CC1=CC=CC(CNC(=O)CC2(CC(=O)[O-])CC2)=C1	REAL300004339569	0	46	0.0	-75.51	364.88	8.84	-66.67
C[NH+](C)CC1=CC=CC(CNC(=O)C2CC3(C2)C(C(=O)[O-])C3(F)F)=C1	REAL300004339570	0	47	0.0	-76.46	387.40	9.59	-66.87
C[NH+](C)CC1=CC=CC(CNC(=O)C2=CSC(C(=O)[O-])=N2)=C1	REAL300004339571	0	39	0.0	-63.64	343.00	6.22	-57.42
CC1=C(C(=O)NCC2=CC=CC(C[NH+](C)C)=C2)C=C(C(=O)[O-])S1	REAL300004339572	0	43	0.0	-67.19	362.58	8.94	-58.25
C[NH+](C)CC1=CC=CC(CNC(=O)C2=CC3=C(SC(C(=O)[O-])=C3)S2)=C1	REAL300004339573	0	43	0.0	-76.54	383.14	9.66	-66.88
COC1=CC(C(=O)[O-])=C(Cl)C(C(=O)NCC2=CC=CC(C[NH+](C)C)=C2)=C1	REAL300004339574	0	47	0.0	-78.88	391.04	8.79	-70.09
CC1=C(C(=O)[O-])C=CC(F)=C1C(=O)NCC1=CC=CC(C[NH+](C)C)=C1	REAL300004339575	0	46	0.0	-70.35	377.25	9.38	-60.97
C[NH+](C)CC1=CC=CC(CNC(=O)C2=CC3=C(C(=O)[O-])C=CC=C3S2)=C1	REAL300004339576	0	46	0.0	-85.77	388.51	10.37	-75.40
C[NH+](C)CC1=CC=CC(CNC(=O)CCC2=CC=CN=C2C(=O)[O-])=C1	REAL300004339577	0	48	0.0	-84.07	386.90	8.57	-75.50
C[NH+](C)CC1=CC=CC(CNC(=O)C23CC(C(=O)[O-])(C2)CO3)=C1	REAL300004339578	0	45	0.0	-70.78	363.63	6.66	-64.12
C[NH+](C)CC1=CC=CC(CNC(=O)/C=C/C2=CC=C(C(=O)[O-])C=C2)=C1	REAL300004339579	0	47	0.0	-79.75	387.84	10.29	-69.46
C[NH+](C)CC1=CC=CC(CNC(=O)C2(C(=O)[O-])CC3(CCC3)C2)=C1	REAL300004339580	0	50	0.0	-66.96	384.50	9.79	-57.17
CN1N=CC(C(=O)[O-])=C1C(=O)NCC1=CC(C[NH+](C)C)=CC=C1	REAL300004339581	0	43	0.0	-82.33	359.30	6.51	-75.82
C[NH+](C)CC1=CC=CC(CNC(=O)C2=CC3=C(N2)C(C(=O)[O-])=CS3)=C1	REAL300004339582	0	44	0.0	-67.80	378.54	8.10	-59.70
C[NH+](C)CC1=CC=CC(CNC(=O)C2=CC3=C(C=C(C(=O)[O-])S3)N2)=C1	REAL300004339583	0	44	0.0	-76.23	378.68	8.24	-67.99
C[NH+](C)CC1=CC=CC(CNC(=O)C2=CC3=C(N2)C(C(=O)[O-])=CO3)=C1	REAL300004339584	0	44	0.0	-68.93	369.85	7.24	-61.69
CC1=C(C(=O)[O-])C=CC=C1C(=O)NCC1=CC=CC(C[NH+](C)C)=C1	REAL300004339585	0	46	0.0	-82.72	363.47	9.65	-73.07
C[NH+](C)CC1=CC=CC(CNC(=O)C=CC2=CC=C(C(=O)[O-])N=C2)=C1	REAL300004339586	0	46	0.0	-81.05	383.61	8.50	-72.55
C=C1CCC1(C(=O)[O-])C(=O)NCC1=CC=CC(C[NH+](C)C)=C1	REAL300004339587	0	44	0.0	-60.02	352.31	8.64	-51.38
C[NH+](C)CC1=CC=CC(CNC(=O)C2=CC(C(=O)[O-])=CS2)=C1	REAL300004339588	0	40	0.0	-80.84	346.59	8.09	-72.75
C[NH+](C)CC1=CC=CC(CNC(=O)[C@@H]2[C@H]3CC[C@H](O3)[C@@H]2C(=O)[O-])=C1	REAL300004339589	0	48	0.0	-86.30	373.57	7.46	-78.84
C[NH+](C)CC1=CC=CC(CNC(=O)C2=CC=CC3=C(C(=O)[O-])C=CC=C23)=C1	REAL300004339590	0	49	0.0	-81.63	389.32	11.18	-70.45
CC(C)[C@]1(C(=O)NCC2=CC=CC(C[NH+](C)C)=C2)C[C@H]1C(=O)[O-]	REAL300004339591	0	49	0.0	-84.95	381.64	10.03	-74.92
CC1=CC(C(=O)[O-])=CC=C1CC(=O)NCC1=CC=CC(C[NH+](C)C)=C1	REAL300004339592	0	49	0.0	-88.50	394.70	10.25	-78.25
C[NH+](C)CC1=CC=CC(CNC(=O)CC2=CC(C(=O)[O-])=CS2)=C1	REAL300004339593	0	43	0.0	-82.73	369.53	8.92	-73.81
C[NH+](C)CC1=CC=CC(CNC(=O)CC2=CC=C(C(=O)[O-])C(F)=C2)=C1	REAL300004339594	0	46	0.0	-89.34	382.54	9.80	-79.54
C[NH+](C)CC1=CC=CC(CNC(=O)[C@H]2[C@@H](C(=O)[O-])C2(C)C)=C1	REAL300004339595	0	46	0.0	-70.67	360.07	8.63	-62.04
C[NH+](C)CC1=CC=CC(CNC(=O)C2=C3CCCCC3=C(C(=O)[O-])S2)=C1	REAL300004339596	0	50	0.0	-70.36	402.33	10.62	-59.74
C[NH+](C)CC1=CC=CC(CNC(=O)C23CCC(C(=O)[O-])(CC2)CC3)=C1	REAL300004339597	0	53	0.0	-77.09	396.84	10.00	-67.09
CC(C)CN(CC[NH+](C)C)C(=O)C1=CC=CC(OCC(=O)[O-])=C1	REAL300004339654	0	49	0.0	-72.89	373.32	9.48	-63.41
CCOC1=CC(C(=O)N(CC[NH+](C)C)CC(C)C)=CC=C1OCC(=O)[O-]	REAL300004339655	0	56	0.0	-82.96	422.41	10.27	-72.69
CC(C)CN(CC[NH+](C)C)C(=O)CCC1=CC=C(C(=O)[O-])C=C1	REAL300004339656	0	51	0.0	-77.88	393.44	11.30	-66.58
CC(C)CN(CC[NH+](C)C)C(=O)C=CC1=CC=C(C(=O)[O-])C=C1	REAL300004339657	0	49	0.0	-77.61	378.79	10.83	-66.78
CC(C)CN(CC[NH+](C)C)C(=O)CNS(=O)(=O)C1=CC=C(C(=O)[O-])C=C1	REAL300004339658	0	53	0.0	-74.24	424.40	6.09	-68.15
CC(C)CN(CC[NH+](C)C)C(=O)C1=CC(C(=O)[O-])=CC([N+](=O)[O-])=C1	REAL300004339659	0	47	0.0	-68.11	375.39	10.18	-57.93
CC(C)CN(CC[NH+](C)C)C(=O)C1=CC(C(=O)[O-])=CC([N+](=O)[O-])=C1	REAL300004339660	0	47	0.0	-68.11	375.39	10.18	-57.93
CC1=C(C(=O)[O-])C=NN1C1=CC=C(C(=O)N(CC[NH+](C)C)CC(C)C)C=C1	REAL300004339661	0	55	0.0	-77.37	417.24	10.77	-66.60
CC(C)CN(CC[NH+](C)C)C(=O)CCC1=CC=CC=C1C(=O)[O-]	REAL300004339662	0	51	0.0	-73.50	384.88	11.03	-62.47
CC1=CC(C(=O)N(CC[NH+](C)C)CC(C)C)=CC(C)=C1OCC(=O)[O-]	REAL300004339663	0	55	0.0	-82.14	416.82	11.14	-71.00
CC(C)CN(CC[NH+](C)C)C(=O)CC1=CC=CC(C(=O)[O-])=C1	REAL300004339664	0	48	0.0	-75.50	372.00	10.48	-65.02
CC(C)CN(CC[NH+](C)C)C(=O)C1=CC=C(C(=O)[O-])C=C1F	REAL300004339665	0	45	0.0	-77.96	347.48	9.42	-68.54
CC(C)CN(CC[NH+](C)C)C(=O)CC1=CC=C(C(=O)[O-])C=C1	REAL300004339666	0	48	0.0	-80.73	370.29	10.43	-70.30
CC1=NC(C(=O)N(CC[NH+](C)C)CC(C)C)=CC=C1C(=O)[O-]	REAL300004339667	0	47	0.0	-60.02	352.57	9.63	-50.39
CC(C)CN(CC[NH+](C)C)C(=O)C1=CC(Br)=CC(C(=O)[O-])=C1	REAL300004339668	0	45	0.0	-70.08	363.53	9.81	-60.27
CC(C)CN(CC[NH+](C)C)C(=O)C1=CC=CC(CC(=O)[O-])=C1	REAL300004339669	0	48	0.0	-74.83	355.83	9.59	-65.24
CC1=COC(CC(=O)[O-])=C1C(=O)N(CC[NH+](C)C)CC(C)C	REAL300004339670	0	48	0.0	-82.15	371.87	9.16	-72.99
CC(C)CN(CC[NH+](C)C)C(=O)CC1CCC(C(=O)[O-])CC1	REAL300004339671	0	54	0.0	-72.97	383.38	10.53	-62.44
CC(C)CN(CC[NH+](C)C)C(=O)C1=CC=NC2=C(C(=O)[O-])C=NN21	REAL300004339672	0	47	0.0	-72.06	361.49	8.73	-63.33
CC(C)CN(CC[NH+](C)C)C(=O)C1=C(CC(=O)[O-])C2=CC=CC=C2N1	REAL300004339673	0	52	0.0	-94.10	392.47	11.19	-82.91
CC(C)CN(CC[NH+](C)C)C(=O)CC1CCCC2=CC=C(C(=O)[O-])C=C21	REAL300004339674	0	58	0.0	-70.97	424.34	12.66	-58.31
CC(C)CN(CC[NH+](C)C)C(=O)C1=CC=C(C=CC(=O)[O-])O1	REAL300004339675	0	46	0.0	-52.82	360.70	9.61	-43.21
CC(C)CN(CC[NH+](C)C)C(=O)C1=CC=C(OCC(=O)[O-])C=C1	REAL300004339676	0	49	0.0	-77.98	371.35	9.60	-68.38
CC(C)CN(CC[NH+](C)C)C(=O)[C@H]1C[C@@H](C)[C@H](C(=O)[O-])O1	REAL300004339677	0	49	0.0	-80.85	367.83	9.21	-71.64
CC(C)CN(CC[NH+](C)C)C(=O)C1=CC=C(CC(=O)[O-])C=C1	REAL300004339678	0	48	0.0	-72.46	365.47	10.17	-62.29
CC(C)CN(CC[NH+](C)C)C(=O)C1=CC=C(C=CC(=O)[O-])C=C1	REAL300004339679	0	49	0.0	-84.88	375.39	10.68	-74.20
CC(C)CN(CC[NH+](C)C)C(=O)C=CC1=CC(C(=O)[O-])=CO1	REAL300004339680	0	46	0.0	-73.61	367.27	9.30	-64.31
CC(C)CN(CC[NH+](C)C)C(=O)COCC1=C(C(=O)[O-])N=CO1	REAL300004339681	0	48	0.0	-83.46	378.39	5.51	-77.95
CC(C)CN(CC[NH+](C)C)C(=O)C=CC1=CC=C(C(=O)[O-])O1	REAL300004339682	0	46	0.0	-72.51	368.84	9.65	-62.86
CC1=CC=C(C(=O)N(CC[NH+](C)C)CC(C)C)C=C1C(=O)[O-]	REAL300004339683	0	48	0.0	-75.05	356.38	9.64	-65.41
CC1=NC=C(C(=O)[O-])C=C1C(=O)N(CC[NH+](C)C)CC(C)C	REAL300004339684	0	47	0.0	-65.62	362.94	8.44	-57.18
CC(C)CN(CC[NH+](C)C)C(=O)CCCN1C=CC(C(=O)[O-])=N1	REAL300004339685	0	51	0.0	-85.84	395.29	9.30	-76.54
CC(C)CN(CC[NH+](C)C)C(=O)[C@H]1CC[C@@H](CCC(=O)[O-])O1	REAL300004339686	0	52	0.0	-75.39	384.31	9.43	-65.96
CC(C)CN(CC[NH+](C)C)C(=O)CC[C@@H]1C[C@H](C(=O)[O-])CO1	REAL300004339687	0	52	0.0	-69.24	388.26	8.58	-60.66
CC(C)CN(CC[NH+](C)C)C(=O)[C@@H]1C2C=CC(CC2)[C@@H]1C(=O)[O-]	REAL300004339688	0	53	0.0	-75.25	362.72	10.92	-64.33
CC(C)CN(CC[NH+](C)C)C(=O)C1=C(CC(=O)[O-])C2=CC=CC=C2N1	REAL300004339690	0	52	0.0	-94.10	392.47	11.19	-82.91
CC(C)CN(CC[NH+](C)C)C(=O)CN1C=C(C(=O)[O-])C2=CC=CC=C21	REAL300004339691	0	52	0.0	-86.36	405.39	11.88	-74.48
CC1=CC=C(C(=O)[O-])C=C1C(=O)N(CC[NH+](C)C)CC(C)C	REAL300004339692	0	48	0.0	-68.69	367.71	10.11	-58.58
CC1=C(C(=O)[O-])C=NC=C1C(=O)N(CC[NH+](C)C)CC(C)C	REAL300004339693	0	47	0.0	-75.01	350.52	7.95	-67.06
CC1=CC(C(=O)[O-])=CC=C1C(=O)N(CC[NH+](C)C)CC(C)C	REAL300004339694	0	48	0.0	-76.62	367.71	10.25	-66.37
CC(C)CN(CC[NH+](C)C)C(=O)C1=CC=C(C(=O)[O-])C=C1Cl	REAL300004339695	0	45	0.0	-75.66	355.73	9.84	-65.82
CC(C)CN(CC[NH+](C)C)C(=O)C1CC2(CC(C(=O)[O-])C2)C1	REAL300004339696	0	52	0.0	-74.52	386.88	10.60	-63.92
COC1=CC(C(=O)[O-])=NC(C(=O)N(CC[NH+](C)C)CC(C)C)=C1	REAL300004339697	0	48	0.0	-33.33	365.84	8.36	-24.97
CC(C)CN(CC[NH+](C)C)C(=O)C1=CC=C(CCC(=O)[O-])C=C1	REAL300004339698	0	51	0.0	-78.37	386.52	11.03	-67.34
CC(C)CN(CC[NH+](C)C)C(=O)C1CC2(C1)C(C(=O)[O-])C2(F)F	REAL300004339699	0	49	0.0	-68.97	375.69	10.90	-58.07
CC1=C(C(=O)N(CC[NH+](C)C)CC(C)C)C=C(C(=O)[O-])S1	REAL300004339700	0	45	0.0	-49.64	353.53	9.24	-40.40
CC(C)CN(CC[NH+](C)C)C(=O)C1=CC2=C(SC(C(=O)[O-])=C2)S1	REAL300004339701	0	45	0.0	-83.05	368.64	9.75	-73.30
COC1=CC(C(=O)[O-])=C(Cl)C(C(=O)N(CC[NH+](C)C)CC(C)C)=C1	REAL300004339702	0	49	0.0	-77.86	390.17	9.26	-68.60
CC(C)CN(CC[NH+](C)C)C(=O)C1=CC2=C(C(=O)[O-])C=CC=C2S1	REAL300004339703	0	48	0.0	-103.98	367.53	9.99	-93.99
CC(C)CN(CC[NH+](C)C)C(=O)CCC1=CC=CN=C1C(=O)[O-]	REAL300004339704	0	50	0.0	-77.55	380.50	9.26	-68.29
CC(C)CN(CC[NH+](C)C)C(=O)/C=C/C1=CC=C(C(=O)[O-])C=C1	REAL300004339705	0	49	0.0	-77.25	382.75	11.05	-66.20
CC(C)CN(CC[NH+](C)C)C(=O)C1=CC2=C(N1)C(C(=O)[O-])=CS2	REAL300004339706	0	46	0.0	-46.41	363.29	9.52	-36.89
CC(C)CN(CC[NH+](C)C)C(=O)C1=CC2=C(C=C(C(=O)[O-])S2)N1	REAL300004339707	0	46	0.0	-75.51	364.78	9.62	-65.89
CC(C)CN(CC[NH+](C)C)C(=O)C1=CC2=C(N1)C(C(=O)[O-])=CO2	REAL300004339708	0	46	0.0	-72.70	355.27	8.56	-64.14
CC1=C(C(=O)[O-])C=CC=C1C(=O)N(CC[NH+](C)C)CC(C)C	REAL300004339709	0	48	0.0	-80.89	362.44	10.13	-70.76
CC(C)CN(CC[NH+](C)C)C(=O)C=CC1=CC=C(C(=O)[O-])N=C1	REAL300004339710	0	48	0.0	-79.05	374.61	9.04	-70.01
CC(C)CN(CC[NH+](C)C)C(=O)[C@@H]1[C@H]2CC[C@H](O2)[C@@H]1C(=O)[O-]	REAL300004339711	0	50	0.0	-54.11	366.67	8.24	-45.87
CC(C)CN(CC[NH+](C)C)C(=O)C1=CC=CC2=C(C(=O)[O-])C=CC=C12	REAL300004339712	0	51	0.0	-81.64	383.90	11.36	-70.28
CC1=CC(C(=O)[O-])=CC=C1CC(=O)N(CC[NH+](C)C)CC(C)C	REAL300004339713	0	51	0.0	-81.80	385.33	10.85	-70.95
CC(C)CN(CC[NH+](C)C)C(=O)CC1=CC(C(=O)[O-])=CS1	REAL300004339714	0	45	0.0	-79.95	363.59	9.63	-70.32
CC(C)CN(CC[NH+](C)C)C(=O)CC1=CC=C(C(=O)[O-])C(F)=C1	REAL300004339715	0	48	0.0	-84.31	374.84	10.45	-73.86
CC(C)CN(CC[NH+](C)C)C(=O)C1=C2CCCCC2=C(C(=O)[O-])S1	REAL300004339716	0	52	0.0	-76.47	386.71	10.69	-65.78
C[NH+](C)CCN(C(=O)C1=CC=C(C(=O)[O-])C=C1)C1CCCC1	REAL300004339717	0	46	0.0	-75.73	342.58	9.82	-65.91
C[NH+](C)CCN(C(=O)C1=CC=CC(OCC(=O)[O-])=C1)C1CCCC1	REAL300004339718	0	50	0.0	-92.32	373.54	10.10	-82.22
C[NH+](C)CCN(C(=O)C1=CC=CC(C(=O)[O-])=C1)C1CCCC1	REAL300004339719	0	46	0.0	-95.54	342.49	9.82	-85.72
C[NH+](C)CCN(C(=O)C1=CC=C(C(=O)[O-])S1)C1CCCC1	REAL300004339720	0	43	0.0	-67.71	326.30	8.32	-59.39
C[NH+](C)CCN(C(=O)C1=CC=CC(C(=O)[O-])=N1)C1CCCC1	REAL300004339721	0	45	0.0	-42.32	334.67	8.71	-33.61
CCOC1=CC(C(=O)N(CC[NH+](C)C)C2CCCC2)=CC=C1OCC(=O)[O-]	REAL300004339722	0	57	0.0	-80.80	423.00	10.35	-70.45
C[NH+](C)CCN(C(=O)CCC1=CC=C(C(=O)[O-])C=C1)C1CCCC1	REAL300004339723	0	52	0.0	-76.20	388.08	11.42	-64.78
C[NH+](C)CCN(C(=O)C1=CC=NC(C(=O)[O-])=C1)C1CCCC1	REAL300004339724	0	45	0.0	-95.92	338.42	8.08	-87.84
C[NH+](C)CCN(C(=O)C=CC1=CC=C(C(=O)[O-])C=C1)C1CCCC1	REAL300004339725	0	50	0.0	-82.40	382.79	11.49	-70.91
C[NH+](C)CCN(C(=O)CNS(=O)(=O)C1=CC=C(C(=O)[O-])C=C1)C1CCCC1	REAL300004339726	0	54	0.0	-75.75	425.82	6.46	-69.29
C[NH+](C)CCN(C(=O)C1=CC(C(=O)[O-])=CC([N+](=O)[O-])=C1)C1CCCC1	REAL300004339727	0	48	0.0	-59.04	378.60	10.71	-48.33
C[NH+](C)CCN(C(=O)C1=CC(C(=O)[O-])=CC([N+](=O)[O-])=C1)C1CCCC1	REAL300004339728	0	48	0.0	-59.04	378.60	10.71	-48.33
CC1=C(C(=O)[O-])C=NN1C1=CC=C(C(=O)N(CC[NH+](C)C)C2CCCC2)C=C1	REAL300004339729	0	56	0.0	-79.03	415.93	10.93	-68.10
C[NH+](C)CCN(C(=O)CCC1=CC=CC=C1C(=O)[O-])C1CCCC1	REAL300004339730	0	52	0.0	-63.80	379.22	11.16	-52.64
CC1=CC(C(=O)N(CC[NH+](C)C)C2CCCC2)=CC(C)=C1OCC(=O)[O-]	REAL300004339731	0	56	0.0	-81.91	414.89	11.54	-70.37
C[NH+](C)CCN(C(=O)CC1=CC=CC(C(=O)[O-])=C1)C1CCCC1	REAL300004339732	0	49	0.0	-72.98	371.80	10.80	-62.18
C[NH+](C)CCN(C(=O)C1CCCC(C(=O)[O-])C1)C1CCCC1	REAL300004339733	0	52	0.0	-95.22	361.38	9.94	-85.28
C[NH+](C)CCN(C(=O)C1=CC=C(C(=O)[O-])N=C1)C1CCCC1	REAL300004339734	0	45	0.0	-71.41	335.60	7.94	-63.47
C[NH+](C)CCN(C(=O)C1=CC=C(C(=O)[O-])C=N1)C1CCCC1	REAL300004339735	0	45	0.0	-59.18	341.15	9.53	-49.65
C[NH+](C)CCN(C(=O)C1=CC=C(C(=O)[O-])C=C1F)C1CCCC1	REAL300004339736	0	46	0.0	-77.93	345.07	9.76	-68.17
C[NH+](C)CCN(C(=O)C1=CN=C(C(=O)[O-])C=N1)C1CCCC1	REAL300004339737	0	44	0.0	-63.76	336.78	7.67	-56.09
C[NH+](C)CCN(C(=O)[C@H]1CC[C@H](C(=O)[O-])CC1)C1CCCC1	REAL300004339738	0	52	0.0	-75.64	366.73	10.11	-65.53
C[NH+](C)CCN(C(=O)C1CCC(C(=O)[O-])CC1)C1CCCC1	REAL300004339739	0	52	0.0	-75.72	371.27	10.28	-65.44
C[NH+](C)CCN(C(=O)CC1=CC=C(C(=O)[O-])C=C1)C1CCCC1	REAL300004339740	0	49	0.0	-77.70	367.51	10.68	-67.02
C[NH+](C)CCN(C(=O)CN1C=C(C(=O)[O-])N=N1)C1CCCC1	REAL300004339741	0	45	0.0	-79.29	350.03	6.66	-72.63
CC1=NC(C(=O)N(CC[NH+](C)C)C2CCCC2)=CC=C1C(=O)[O-]	REAL300004339742	0	48	0.0	-62.34	344.88	9.38	-52.96
C[NH+](C)CCN(C(=O)C1=CC(Br)=CC(C(=O)[O-])=C1)C1CCCC1	REAL300004339743	0	46	0.0	-83.43	351.15	10.51	-72.92
C[NH+](C)CCN(C(=O)C1=CC=C(C(=O)[O-])C=C1)C1CCCC1	REAL300004339744	0	46	0.0	-75.73	342.58	9.82	-65.91
C[NH+](C)CCN(C(=O)C1=CC=CC(CC(=O)[O-])=C1)C1CCCC1	REAL300004339745	0	49	0.0	-89.03	362.25	10.46	-78.57
C[NH+](C)CCN(C(=O)C1=C(CC(=O)[O-])OC=C1)C1CCCC1	REAL300004339746	0	46	0.0	-87.34	340.48	8.79	-78.55
CC1=COC(CC(=O)[O-])=C1C(=O)N(CC[NH+](C)C)C1CCCC1	REAL300004339747	0	49	0.0	-81.65	373.59	9.63	-72.02
C[NH+](C)CCN(C(=O)C1=CC(C(=O)[O-])=CC=N1)C1CCCC1	REAL300004339748	0	45	0.0	-79.44	340.57	9.43	-70.01
C[NH+](C)CCN(C(=O)CC1CCC(C(=O)[O-])CC1)C1CCCC1	REAL300004339749	0	55	0.0	-73.32	386.95	10.85	-62.47
C[NH+](C)CCN(C(=O)C1=CC=NC2=C(C(=O)[O-])C=NN21)C1CCCC1	REAL300004339750	0	48	0.0	-98.35	364.21	8.46	-89.89
C[NH+](C)CCN(C(=O)C1=C(CC(=O)[O-])C2=CC=CC=C2N1)C1CCCC1	REAL300004339751	0	53	0.0	-94.82	390.83	11.58	-83.24
C[NH+](C)CCN(C(=O)CC1CCCC2=CC=C(C(=O)[O-])C=C21)C1CCCC1	REAL300004339752	0	59	0.0	-70.90	426.65	13.04	-57.86
CC1=C(C(=O)N(CC[NH+](C)C)C2CCCC2)C=C(C(=O)[O-])O1	REAL300004339753	0	46	0.0	-56.52	333.50	8.68	-47.84
CC1=C(C(=O)[O-])OC(C(=O)N(CC[NH+](C)C)C2CCCC2)=C1	REAL300004339754	0	46	0.0	-45.02	348.96	9.33	-35.69
C[NH+](C)CCN(C(=O)CN1C=C(C(=O)[O-])C=N1)C1CCCC1	REAL300004339755	0	46	0.0	-75.27	355.31	8.15	-67.12
C[NH+](C)CCN(C(=O)C1=CC=C(C=CC(=O)[O-])O1)C1CCCC1	REAL300004339756	0	47	0.0	-71.71	348.07	9.32	-62.39
C[NH+](C)CCN(C(=O)C1=CC=C(OCC(=O)[O-])C=C1)C1CCCC1	REAL300004339757	0	50	0.0	-78.50	373.52	10.10	-68.40
C[NH+](C)CCN(C(=O)CCSCC(=O)[O-])C1CCCC1	REAL300004339758	0	46	0.0	-68.67	356.91	9.34	-59.33
C[NH+](C)CCN(C(=O)C1=CC=C(C(=O)[O-])C=N1)C1CCCC1	REAL300004339759	0	45	0.0	-59.18	341.15	9.53	-49.65
CN1N=C(C(=O)[O-])C=C1C(=O)N(CC[NH+](C)C)C1CCCC1	REAL300004339760	0	46	0.0	-87.16	351.34	7.46	-79.70
C[C@@H]1C[C@H](C(=O)N(CC[NH+](C)C)C2CCCC2)O[C@H]1C(=O)[O-]	REAL300004339761	0	50	0.0	-87.38	359.85	9.22	-78.16
C[NH+](C)CCN(C(=O)C1=CC=C(CC(=O)[O-])C=C1)C1CCCC1	REAL300004339762	0	49	0.0	-75.97	364.70	10.58	-65.39
C[NH+](C)CCN(C(=O)C1=CC=C(C=CC(=O)[O-])C=C1)C1CCCC1	REAL300004339763	0	50	0.0	-79.23	374.64	11.09	-68.14
C[NH+](C)CCN(C(=O)C=CC1=CC(C(=O)[O-])=CO1)C1CCCC1	REAL300004339764	0	47	0.0	-71.60	365.54	9.54	-62.06
C[NH+](C)CCN(C(=O)COCC1=C(C(=O)[O-])N=CO1)C1CCCC1	REAL300004339765	0	49	0.0	-74.96	375.62	5.76	-69.20
C[NH+](C)CCN(C(=O)C=CC1=CC=C(C(=O)[O-])O1)C1CCCC1	REAL300004339766	0	47	0.0	-71.26	361.50	9.70	-61.56
CC1=CC=C(C(=O)N(CC[NH+](C)C)C2CCCC2)C=C1C(=O)[O-]	REAL300004339767	0	49	0.0	-95.11	355.37	10.12	-84.99
C[NH+](C)CCN(C(=O)C1=CN=CC(C(=O)[O-])=C1)C1CCCC1	REAL300004339768	0	45	0.0	-81.19	332.73	7.79	-73.40
CC1=NC=C(C(=O)[O-])C=C1C(=O)N(CC[NH+](C)C)C1CCCC1	REAL300004339769	0	48	0.0	-57.37	365.12	8.78	-48.59
C[NH+](C)CCN(C(=O)CN1C=CC(C(=O)[O-])=N1)C1CCCC1	REAL300004339770	0	46	0.0	-80.64	355.10	8.32	-72.32
C[NH+](C)CCN(C(=O)CCCN1C=CC(C(=O)[O-])=N1)C1CCCC1	REAL300004339771	0	52	0.0	-85.35	396.45	9.69	-75.66
C[NH+](C)CCN(C(=O)[C@H]1CC[C@@H](CCC(=O)[O-])O1)C1CCCC1	REAL300004339772	0	53	0.0	-92.17	387.17	9.90	-82.27
C[NH+](C)CCN(C(=O)CC[C@@H]1C[C@H](C(=O)[O-])CO1)C1CCCC1	REAL300004339773	0	53	0.0	-68.05	390.86	8.94	-59.11
CC1=C(C(=O)N(CC[NH+](C)C)C2CCCC2)OC(C(=O)[O-])=C1	REAL300004339774	0	46	0.0	-45.66	347.89	9.40	-36.26
C[NH+](C)CCN(C(=O)[C@@H]1C2C=CC(CC2)[C@@H]1C(=O)[O-])C1CCCC1	REAL300004339775	0	54	0.0	-79.03	366.06	11.16	-67.87
C[NH+](C)CCN(C(=O)[C@H]1CCCC[C@H]1C(=O)[O-])C1CCCC1	REAL300004339776	0	52	0.0	-77.48	359.46	10.67	-66.81
C[NH+](C)CCN(C(=O)C1=C(CC(=O)[O-])C2=CC=CC=C2N1)C1CCCC1	REAL300004339778	0	53	0.0	-94.82	390.83	11.58	-83.24
C[NH+](C)CCN(C(=O)CN1C=C(C(=O)[O-])C2=CC=CC=C21)C1CCCC1	REAL300004339779	0	53	0.0	-83.41	405.99	12.19	-71.22
C[NH+](C)CCN(C(=O)C1CC2(CC2C(=O)[O-])C1)C1CCCC1	REAL300004339780	0	50	0.0	-74.74	370.75	10.65	-64.09
CC(C)[C@@]1(C(=O)[O-])C[C@@H]1C(=O)N(CC[NH+](C)C)C1CCCC1	REAL300004339781	0	52	0.0	-69.46	371.40	11.04	-58.42
CC1=CC=C(C(=O)[O-])C=C1C(=O)N(CC[NH+](C)C)C1CCCC1	REAL300004339782	0	49	0.0	-59.70	369.00	10.59	-49.11
CC1=C(C(=O)[O-])C=NC=C1C(=O)N(CC[NH+](C)C)C1CCCC1	REAL300004339783	0	48	0.0	-67.86	357.96	8.63	-59.23
CC1=CC(C(=O)[O-])=CC=C1C(=O)N(CC[NH+](C)C)C1CCCC1	REAL300004339784	0	49	0.0	-68.41	369.71	10.60	-57.81
C[NH+](C)CCN(C(=O)C1=CC=C(C(=O)[O-])C=C1Cl)C1CCCC1	REAL300004339785	0	46	0.0	-75.54	353.30	10.19	-65.35
C[NH+](C)CCN(C(=O)C1CC2(CC(C(=O)[O-])C2)C1)C1CCCC1	REAL300004339786	0	53	0.0	-81.52	388.74	11.13	-70.39
COC1=CC(C(=O)[O-])=NC(C(=O)N(CC[NH+](C)C)C2CCCC2)=C1	REAL300004339787	0	49	0.0	-43.66	368.32	8.15	-35.51
CN1C(C(=O)[O-])=CC=C1C(=O)N(CC[NH+](C)C)C1CCCC1	REAL300004339788	0	47	0.0	-66.39	340.04	8.99	-57.40
C[NH+](C)CCN(C(=O)C1=CC=C(CCC(=O)[O-])C=C1)C1CCCC1	REAL300004339789	0	52	0.0	-78.64	386.10	11.38	-67.26
C[NH+](C)CCN(C(=O)C1CC2(C1)C(C(=O)[O-])C2(F)F)C1CCCC1	REAL300004339790	0	50	0.0	-70.00	376.54	10.45	-59.55
C[NH+](C)CCN(C(=O)C1=CSC(C(=O)[O-])=N1)C1CCCC1	REAL300004339791	0	42	0.0	-38.98	324.43	7.89	-31.09
CC1=C(C(=O)N(CC[NH+](C)C)C2CCCC2)C=C(C(=O)[O-])S1	REAL300004339792	0	46	0.0	-50.63	341.64	9.34	-41.29
C[NH+](C)CCN(C(=O)C1=CC2=C(SC(C(=O)[O-])=C2)S1)C1CCCC1	REAL300004339793	0	46	0.0	-88.90	361.76	9.70	-79.20
COC1=CC(C(=O)[O-])=C(Cl)C(C(=O)N(CC[NH+](C)C)C2CCCC2)=C1	REAL300004339794	0	50	0.0	-74.59	376.88	9.09	-65.50
C[NH+](C)CCN(C(=O)C1=CC2=C(C(=O)[O-])C=CC=C2S1)C1CCCC1	REAL300004339795	0	49	0.0	-97.94	372.48	10.85	-87.09
C[NH+](C)CCN(C(=O)CCC1=CC=CN=C1C(=O)[O-])C1CCCC1	REAL300004339796	0	51	0.0	-74.77	376.50	9.46	-65.31
C[NH+](C)CCN(C(=O)/C=C/C1=CC=C(C(=O)[O-])C=C1)C1CCCC1	REAL300004339797	0	50	0.0	-77.45	376.00	11.03	-66.42
C[NH+](C)CCN(C(=O)C1=CC2=C(N1)C(C(=O)[O-])=CS2)C1CCCC1	REAL300004339798	0	47	0.0	-53.22	361.07	9.70	-43.52
C[NH+](C)CCN(C(=O)C1=CC2=C(C=C(C(=O)[O-])S2)N1)C1CCCC1	REAL300004339799	0	47	0.0	-76.43	363.71	10.10	-66.33
C[NH+](C)CCN(C(=O)C1=CC2=C(N1)C(C(=O)[O-])=CO2)C1CCCC1	REAL300004339800	0	47	0.0	-53.92	348.55	8.74	-45.18
CC1=C(C(=O)[O-])C=CC=C1C(=O)N(CC[NH+](C)C)C1CCCC1	REAL300004339801	0	49	0.0	-74.48	362.19	10.56	-63.92
C[NH+](C)CCN(C(=O)C=CC1=CC=C(C(=O)[O-])N=C1)C1CCCC1	REAL300004339802	0	49	0.0	-81.77	378.58	9.72	-72.05
C[NH+](C)CCN(C(=O)C1=CC(C(=O)[O-])=CS1)C1CCCC1	REAL300004339803	0	43	0.0	-95.63	324.27	8.07	-87.56
C[NH+](C)CCN(C(=O)[C@@H]1[C@H]2CC[C@H](O2)[C@@H]1C(=O)[O-])C1CCCC1	REAL300004339804	0	51	0.0	-80.74	365.69	8.71	-72.03
C[NH+](C)CCN(C(=O)C1=CC=CC2=C(C(=O)[O-])C=CC=C12)C1CCCC1	REAL300004339805	0	52	0.0	-74.33	388.27	12.07	-62.26
CC(C)[C@]1(C(=O)N(CC[NH+](C)C)C2CCCC2)C[C@H]1C(=O)[O-]	REAL300004339806	0	52	0.0	-61.27	358.55	10.10	-51.17
CC1=CC(C(=O)[O-])=CC=C1CC(=O)N(CC[NH+](C)C)C1CCCC1	REAL300004339807	0	52	0.0	-79.80	390.21	11.36	-68.44
C[NH+](C)CCN(C(=O)CC1=CC(C(=O)[O-])=CS1)C1CCCC1	REAL300004339808	0	46	0.0	-73.46	364.70	9.88	-63.58
C[NH+](C)CCN(C(=O)CC1=CC=C(C(=O)[O-])C(F)=C1)C1CCCC1	REAL300004339809	0	49	0.0	-80.58	378.42	10.91	-69.67
C[NH+](C)CCN(C(=O)C1=C2CCCCC2=C(C(=O)[O-])S1)C1CCCC1	REAL300004339810	0	53	0.0	-64.18	380.58	10.55	-53.63
CN(CC[NH+](C)C)C(=O)C1CCCN1S(=O)(=O)C1=CC=C(C(=O)[O-])O1	REAL300004339811	0	48	0.0	-80.98	392.08	6.05	-74.93
CN(CC[NH+](C)C)C(=O)C1=CC=CC=C1SCC1=C(C(=O)[O-])C=CO1	REAL300004339812	0	47	0.0	-78.60	388.81	10.25	-68.35
CC(SC1=CC=CC=C1C(=O)N(C)CC[NH+](C)C)C(=O)[O-]	REAL300004339813	0	43	0.0	-70.75	345.00	8.97	-61.78
CCOC1=CC(C(=O)N(C)CC[NH+](C)C)=CC=C1OCC(=O)[O-]	REAL300004339814	0	47	0.0	-78.65	371.13	8.17	-70.48
CN(CC[NH+](C)C)C(=O)C1CCN(S(=O)(=O)C2=CC=C(C(=O)[O-])C=C2)CC1	REAL300004339815	0	54	0.0	-79.44	424.45	7.16	-72.28
CN(CC[NH+](C)C)C(=O)C1CCN(S(=O)(=O)C2=CC=CC=C2C(=O)[O-])CC1	REAL300004339816	0	54	0.0	-97.19	410.73	8.16	-89.03
CN(CC[NH+](C)C)C(=O)CNS(=O)(=O)C1=CC=C(C(=O)[O-])C=C1	REAL300004339817	0	44	0.0	-74.35	369.83	3.95	-70.40
CC1=NN(C2=CC=C(C(=O)N(C)CC[NH+](C)C)C=C2)C(C)=C1CCC(=O)[O-]	REAL300004339818	0	55	0.0	-77.02	426.42	10.83	-66.19
CC1=C(C(=O)[O-])C=NN1C1=CC=C(C(=O)N(C)CC[NH+](C)C)C=C1	REAL300004339819	0	46	0.0	-77.80	364.04	8.78	-69.02
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CC(C(=O)NC(CC(=O)[O-])C(F)(F)F)[NH+]1CCC(CC2=CC=CC=C2)CC1	REAL300004345508	1	52	0.0	-47.35	403.21	10.50	-36.85
C[N@H+](CCC1=CC=CC=C1)CC(=O)NC(CC(=O)[O-])C(F)(F)F	REAL300004345555	0	42	0.0	-52.65	349.50	8.59	-44.06
C[N@@H+](CCC1=CC=CC=C1)CC(=O)NC(CC(=O)[O-])C(F)(F)F	REAL300004345555	1	42	0.0	-52.66	349.49	8.59	-44.07
COCCOCC[N@H+](C)CCC(=O)NC(CC(=O)[O-])C(F)(F)F	REAL300004345556	0	46	0.0	-55.67	378.49	4.76	-50.91
COCCOCC[N@@H+](C)CCC(=O)NC(CC(=O)[O-])C(F)(F)F	REAL300004345556	1	46	0.0	-55.55	378.54	4.78	-50.77
C[N@@H+]1CCCC(O)(CC(=O)NC(CC(=O)[O-])C(F)(F)F)C1	REAL300004345560	0	40	0.0	-53.91	310.96	4.25	-49.66
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CC(C)[NH+]1CCN(CCC(=O)NC(CC(=O)[O-])C(F)(F)F)CC1	REAL300004345619	0	47	0.0	-57.40	365.71	5.33	-52.07
CC(C)N1CC[NH+](CCC(=O)NC(CC(=O)[O-])C(F)(F)F)CC1	REAL300004345619	1	47	0.0	-54.08	362.03	5.12	-48.96
CC(C)[NH+]1CCN(CCCC(=O)NC(CC(=O)[O-])C(F)(F)F)CC1	REAL300004345620	0	50	0.0	-58.26	387.21	6.14	-52.12
CC(C)N1CC[NH+](CCCC(=O)NC(CC(=O)[O-])C(F)(F)F)CC1	REAL300004345620	1	50	0.0	-57.63	383.52	5.92	-51.71
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CC(C[NH+]1CCOCC1)C(=O)NC(CC(=O)[O-])C(F)(F)F	REAL300004345711	0	40	0.0	-55.80	321.67	4.88	-50.92
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CC(C)(C[NH+]1CCOCC1)C(=O)NC(CC(=O)[O-])C(F)(F)F	REAL300004345798	0	43	0.0	-54.37	328.58	5.17	-49.20
CC(C)[N@@H+]1CCC(C(=O)NC(CC(=O)[O-])C(F)(F)F)C(C2=CN(C)N=C2)C1	REAL300004345803	0	52	0.0	-51.09	400.18	7.88	-43.21
CC(C)[N@H+]1CCC(C(=O)NC(CC(=O)[O-])C(F)(F)F)C(C2=CN(C)N=C2)C1	REAL300004345803	1	52	0.0	-60.89	401.53	7.63	-53.26
CN1C=C(C2C[N@H+](C)CCC2C(=O)NC(CC(=O)[O-])C(F)(F)F)C=N1	REAL300004345804	0	46	0.0	-69.47	366.77	6.53	-62.94
CN1C=C(C2C[N@@H+](C)CCC2C(=O)NC(CC(=O)[O-])C(F)(F)F)C=N1	REAL300004345804	1	46	0.0	-62.37	374.37	6.97	-55.40
C[NH+]1CCN(CC2=CC=CC(C(=O)NC(CC(=O)[O-])C(F)(F)F)=C2)CC1	REAL300004345809	0	48	0.0	-61.79	387.19	7.05	-54.74
C[NH+]1CCN(CC2=CC=C(C(=O)NC(CC(=O)[O-])C(F)(F)F)C=C2)CC1	REAL300004345810	0	48	0.0	-68.24	386.25	6.87	-61.37
CN1CC[NH+](CC2=CC=C(C(=O)NC(CC(=O)[O-])C(F)(F)F)C=C2)CC1	REAL300004345810	1	48	0.0	-69.30	386.58	6.93	-62.37
CC[NH+](CC)CCOC1=CC=C(C(=O)NC(CC(=O)[O-])C(F)(F)F)C=C1	REAL300004345811	0	49	0.0	-67.07	389.68	8.49	-58.58
CC(C)[NH+]1CCC(C(=O)NC(CC(=O)[O-])C(F)(F)F)CC1	REAL300004345818	0	42	0.0	-55.26	329.26	7.00	-48.26
O=C([O-])CC(NC(=O)C1=CC=C(C[NH+]2CCC(CO)CC2)C=C1)C(F)(F)F	REAL300004345935	0	50	0.0	-69.88	401.74	6.79	-63.09
C[NH+](C)CC1=CC=CC(C(=O)NC(CC(=O)[O-])C(F)(F)F)=C1	REAL300004345939	0	39	0.0	-65.55	328.51	7.63	-57.92
O=C([O-])CC(NC(=O)C1CCC[N@H+](CC2=CC=CC=C2)C1)C(F)(F)F	REAL300004345940	0	46	0.0	-51.11	364.92	9.53	-41.58
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C#CC[NH+]1CCC(C(=O)NC(CC(=O)[O-])C(F)(F)F)CC1	REAL300004346007	0	38	0.0	-59.85	319.65	6.96	-52.89
CCC[N@@H+]1CCCCC1C(=O)NC(CC(=O)[O-])C(F)(F)F	REAL300004346009	1	42	0.0	-44.12	331.63	7.15	-36.97
CCC[N@H+]1CCCCC1C(=O)NC(CC(=O)[O-])C(F)(F)F	REAL300004346009	1	42	0.0	-47.05	322.21	6.96	-40.09
C[NH+](C)CC1=CC=CC=C1C(=O)NC(CC(=O)[O-])C(F)(F)F	REAL300004346011	0	39	0.0	-44.77	321.20	7.86	-36.91
CC[NH+]1CCN(CCC(=O)NC(CC(=O)[O-])C(F)(F)F)CC1	REAL300004346013	0	44	0.0	-61.28	347.80	4.65	-56.63
CCN1CC[NH+](CCC(=O)NC(CC(=O)[O-])C(F)(F)F)CC1	REAL300004346013	1	44	0.0	-54.12	348.96	4.80	-49.32
CC(C)C(C(=O)NC(CC(=O)[O-])C(F)(F)F)[NH+]1CCCCC1	REAL300004346015	0	45	0.0	-45.94	331.12	7.97	-37.97
C[NH+](C)C(C(=O)NC(CC(=O)[O-])C(F)(F)F)C1=CC=CC=C1	REAL300004346016	1	39	0.0	-49.86	325.05	7.63	-42.23
O=C([O-])CC(NC(=O)C1(O)CC[N@H+](CC2=CC=CC=C2)C1)C(F)(F)F	REAL300004346020	0	44	0.0	-52.29	363.48	5.59	-46.70
O=C([O-])CC(NC(=O)C1(O)CC[N@@H+](CC2=CC=CC=C2)C1)C(F)(F)F	REAL300004346020	1	44	0.0	-53.95	363.64	5.63	-48.32
CC(C)C1=[NH+]C=CN1CCC(=O)NC(CC(=O)[O-])C(F)(F)F	REAL300004346026	1	40	0.0	-49.73	335.80	7.31	-42.42
C[NH+](C)CC1=C(C(=O)NC(CC(=O)[O-])C(F)(F)F)OC2=CC=CC=C21	REAL300004346027	0	42	0.0	-54.52	355.69	7.99	-46.53
O=C([O-])CC(NC(=O)C1CCC[N@@H+]1C1CCCC1)C(F)(F)F	REAL300004346032	0	43	0.0	-50.85	319.37	7.24	-43.61
O=C([O-])CC(NC(=O)C1CCC[N@H+]1C1CCCC1)C(F)(F)F	REAL300004346032	1	43	0.0	-47.84	336.08	7.54	-40.30
CC(C(=O)NC(CC(=O)[O-])C(F)(F)F)[NH+]1CCCCCC1	REAL300004346061	0	42	0.0	-44.76	321.45	6.93	-37.83
C[N@@H+]1CCC2=C(C1)C1=CC(C(=O)NC(CC(=O)[O-])C(F)(F)F)=CC=C1N2	REAL300004346096	1	44	0.0	-71.41	363.30	8.07	-63.34
C[N@H+]1CCC2=C(C1)C1=CC(C(=O)NC(CC(=O)[O-])C(F)(F)F)=CC=C1N2	REAL300004346096	1	44	0.0	-70.78	363.51	8.04	-62.74
CC[NH+](CC)CC1=CC=C(C(=O)NC(CC(=O)[O-])C(F)(F)F)O1	REAL300004346154	0	42	0.0	-62.77	350.70	7.31	-55.46
O=C([O-])CC(NC(=O)CCCC[NH+]1CCCC1)C(F)(F)F	REAL300004346155	0	42	0.0	-59.48	341.69	7.47	-52.01
CC1=CC=C(N2CCC(C(=O)NC(CC(=O)[O-])C(F)(F)F)CC2)[NH+]=C1	REAL300004346157	1	45	0.0	-57.16	364.40	7.22	-49.94
C[N@H+](CC(=O)NC(CC(=O)[O-])C(F)(F)F)CC1=CC=CC=C1	REAL300004346158	1	39	0.0	-51.96	327.02	7.73	-44.23
C[N@@H+](CC(=O)NC(CC(=O)[O-])C(F)(F)F)CC1=CC=CC=C1	REAL300004346158	1	39	0.0	-51.97	327.02	7.74	-44.23
CC(C)[NH+]1CCN(C2=CC=C(C(=O)NC(CC(=O)[O-])C(F)(F)F)C=C2)CC1	REAL300004346162	0	51	0.0	-69.31	396.52	8.00	-61.31
O=C([O-])CC(NC(=O)C1=CN(C2=CC=[NH+]C=C2)N=C1)C(F)(F)F	REAL300004346177	1	34	0.0	-67.68	309.65	5.60	-62.08
C[NH+](C)CC1=CC(C(=O)NC(CC(=O)[O-])C(F)(F)F)=NO1	REAL300004346206	1	35	0.0	-68.58	308.46	5.10	-63.48
CC1C[N@H+](CC2=CC=CC=C2)CC1C(=O)NC(CC(=O)[O-])C(F)(F)F	REAL300004346211	0	46	0.0	-58.25	370.84	9.15	-49.10
CC1C[N@@H+](CC2=CC=CC=C2)CC1C(=O)NC(CC(=O)[O-])C(F)(F)F	REAL300004346211	1	46	0.0	-57.16	367.34	8.94	-48.22
C[NH+](C)CCOC1=CC=C(C=CC(=O)NC(CC(=O)[O-])C(F)(F)F)C=C1	REAL300004346235	0	47	0.0	-69.23	392.84	8.62	-60.61
C[NH+]1CCC(OCC(=O)NC(CC(=O)[O-])C(F)(F)F)CC1	REAL300004346252	0	40	0.0	-64.67	330.31	6.18	-58.49
O=C([O-])CC(NC(=O)C1=CC=C(C[NH+]2CCCCC2)O1)C(F)(F)F	REAL300004346258	0	43	0.0	-63.86	355.44	7.73	-56.13
CC(C)(C)[N@@H+]1C[C@H](C(=O)NC(CC(=O)[O-])C(F)(F)F)[C@@H](C(F)(F)F)C1	REAL300004346299	0	45	0.0	-50.16	364.31	7.35	-42.81
CC(C)(C)[N@H+]1C[C@H](C(=O)NC(CC(=O)[O-])C(F)(F)F)[C@@H](C(F)(F)F)C1	REAL300004346299	1	45	0.0	-54.75	363.10	7.43	-47.32
CCC[N@@H+]1CCCC(C(=O)NC(CC(=O)[O-])C(F)(F)F)C1	REAL300004346444	0	42	0.0	-49.04	327.85	7.38	-41.66
CCC[N@H+]1CCCC(C(=O)NC(CC(=O)[O-])C(F)(F)F)C1	REAL300004346444	1	42	0.0	-46.89	327.58	7.37	-39.52
CC(C)C[N@@H+]1CCCC1C(=O)NC(CC(=O)[O-])C(F)(F)F	REAL300004346477	0	42	0.0	-47.76	335.16	7.33	-40.43
CC(C)C[N@H+]1CCCC1C(=O)NC(CC(=O)[O-])C(F)(F)F	REAL300004346477	1	42	0.0	-50.23	321.44	6.39	-43.84
O=C([O-])CC(NC(=O)[C@]12CC[C@H]1C[N@H+](CC1=CC=CC=C1)C2)C(F)(F)F	REAL300004346575	0	47	0.0	-60.55	378.97	9.68	-50.87
O=C([O-])CC(NC(=O)[C@]12CC[C@H]1C[N@@H+](CC1=CC=CC=C1)C2)C(F)(F)F	REAL300004346575	1	47	0.0	-61.75	380.48	9.60	-52.15
CC(C)[N@@H+]1CCCC(C(=O)NC(CC(=O)[O-])C(F)(F)F)C1	REAL300004346702	0	42	0.0	-45.98	322.76	7.15	-38.83
CC(C)[N@H+]1CCCC(C(=O)NC(CC(=O)[O-])C(F)(F)F)C1	REAL300004346702	1	42	0.0	-52.21	329.27	6.94	-45.27
C[N@@H+]1CC(C(=O)NC(CC(=O)[O-])C(F)(F)F)C(C(F)(F)F)C1	REAL300004346703	0	36	0.0	-65.20	314.71	5.87	-59.33
C[N@H+]1CC(C(=O)NC(CC(=O)[O-])C(F)(F)F)C(C(F)(F)F)C1	REAL300004346703	1	36	0.0	-65.16	314.66	5.90	-59.26
CC1=C(C)[NH+]=C(CCC(=O)NC(CC(=O)[O-])C(F)(F)F)N1	REAL300004346728	1	37	0.0	-49.98	320.59	5.44	-44.54
C[NH+](C)CCC1=CC=CC(C(=O)NC(CC(=O)[O-])C(F)(F)F)=C1	REAL300004347210	0	42	0.0	-66.58	351.00	8.45	-58.13
C[NH+](C)CCOC1=CC=C(C(=O)NC(CC(=O)[O-])C(F)(F)F)C=C1	REAL300004347217	0	43	0.0	-68.04	358.30	7.43	-60.61
O=C([O-])CC(NC(=O)CC1CC[NH+](CC2=CC=CC=C2)CC1)C(F)(F)F	REAL300004347307	0	49	0.0	-59.07	390.06	10.07	-49.00
CC1C[N@H+](CC2=CC=C(C(=O)NC(CC(=O)[O-])C(F)(F)F)C=C2)CCO1	REAL300004347309	1	47	0.0	-69.53	375.88	7.79	-61.74
CC1C[N@@H+](CC2=CC=C(C(=O)NC(CC(=O)[O-])C(F)(F)F)C=C2)CCO1	REAL300004347309	1	47	0.0	-69.70	375.92	7.79	-61.91
C[NH+](C)[C@H]1CC[C@@H](C(=O)NC(CC(=O)[O-])C(F)(F)F)CC1	REAL300004347352	0	42	0.0	-46.39	321.68	6.80	-39.59
CC(C)C[N@@H+]1CCCC(C(=O)NC(CC(=O)[O-])C(F)(F)F)C1	REAL300004347418	0	45	0.0	-49.35	345.29	8.05	-41.30
CC(C)C[N@H+]1CCCC(C(=O)NC(CC(=O)[O-])C(F)(F)F)C1	REAL300004347418	1	45	0.0	-49.35	345.29	8.05	-41.30
CN(C)CC1=CC=C(C(=O)NC(CC(=O)[O-])C(F)(F)F)O1	REAL300004347424	0	36	0.0	-66.27	314.93	5.96	-60.31
C[NH+](C)CC1=CC=C(C(=O)NC(CC(=O)[O-])C(F)(F)F)O1	REAL300004347424	1	36	0.0	-66.27	314.93	5.96	-60.31
C[N@@H+]1CCCC(C(C)(C)C(=O)NC(CC(=O)[O-])C(F)(F)F)C1	REAL300004347430	0	45	0.0	-62.81	332.71	6.82	-55.99
C[N@H+]1CCCC(C(C)(C)C(=O)NC(CC(=O)[O-])C(F)(F)F)C1	REAL300004347430	1	45	0.0	-62.81	332.71	6.82	-55.99
O=C([O-])C1=CC=C(C(=O)NCC2C[N@@H+]3CCCC3CO2)C=C1	REAL300004347438	0	42	0.0	-74.88	331.84	6.31	-68.57
O=C([O-])C1=CC=C(C(=O)NCC2C[N@H+]3CCCC3CO2)C=C1	REAL300004347438	1	42	0.0	-74.88	331.84	6.31	-68.57
O=C([O-])COC1=CC=CC(C(=O)NCC2C[N@@H+]3CCCC3CO2)=C1	REAL300004347439	0	46	0.0	-77.18	357.55	6.40	-70.78
O=C([O-])COC1=CC=CC(C(=O)NCC2C[N@H+]3CCCC3CO2)=C1	REAL300004347439	1	46	0.0	-77.18	357.55	6.40	-70.78
O=C([O-])C1=CC=CC(C(=O)NCC2C[N@@H+]3CCCC3CO2)=C1	REAL300004347440	0	42	0.0	-79.78	326.40	6.13	-73.65
O=C([O-])C1=CC=CC(C(=O)NCC2C[N@H+]3CCCC3CO2)=C1	REAL300004347440	1	42	0.0	-79.78	326.40	6.13	-73.65
O=C([O-])C1=CC=C(C(=O)NCC2C[N@@H+]3CCCC3CO2)S1	REAL300004347441	0	39	0.0	-67.58	320.69	5.30	-62.28
O=C([O-])C1=CC=C(C(=O)NCC2C[N@H+]3CCCC3CO2)S1	REAL300004347441	1	39	0.0	-67.58	320.69	5.30	-62.28
O=C([O-])C1=CC=CC(C(=O)NCC2C[N@@H+]3CCCC3CO2)=N1	REAL300004347442	0	41	0.0	-64.93	324.58	4.41	-60.52
O=C([O-])C1=CC=CC(C(=O)NCC2C[N@H+]3CCCC3CO2)=N1	REAL300004347442	1	41	0.0	-64.93	324.58	4.41	-60.52
CC(SC1=CC=CC=C1C(=O)NCC1C[N@@H+]2CCCC2CO1)C(=O)[O-]	REAL300004347443	0	49	0.0	-75.21	379.21	7.88	-67.33
CC(SC1=CC=CC=C1C(=O)NCC1C[N@H+]2CCCC2CO1)C(=O)[O-]	REAL300004347443	1	49	0.0	-75.21	379.21	7.88	-67.33
CCOC1=CC(C(=O)NCC2C[N@@H+]3CCCC3CO2)=CC=C1OCC(=O)[O-]	REAL300004347444	0	53	0.0	-77.86	408.54	7.09	-70.77
CCOC1=CC(C(=O)NCC2C[N@H+]3CCCC3CO2)=CC=C1OCC(=O)[O-]	REAL300004347444	1	53	0.0	-77.86	408.54	7.09	-70.77
O=C([O-])C1=CC=C(CCC(=O)NCC2C[N@@H+]3CCCC3CO2)C=C1	REAL300004347445	0	48	0.0	-76.80	372.46	7.62	-69.18
O=C([O-])C1=CC=C(CCC(=O)NCC2C[N@H+]3CCCC3CO2)C=C1	REAL300004347445	1	48	0.0	-76.80	372.46	7.62	-69.18
O=C([O-])C1=CC(C(=O)NCC2C[N@@H+]3CCCC3CO2)=CC=N1	REAL300004347446	0	41	0.0	-82.48	322.56	4.37	-78.11
O=C([O-])C1=CC(C(=O)NCC2C[N@H+]3CCCC3CO2)=CC=N1	REAL300004347446	1	41	0.0	-82.48	322.56	4.37	-78.11
O=C([O-])C1=CC=C(C=CC(=O)NCC2C[N@@H+]3CCCC3CO2)C=C1	REAL300004347447	0	46	0.0	-78.41	366.71	7.45	-70.96
O=C([O-])C1=CC=C(C=CC(=O)NCC2C[N@H+]3CCCC3CO2)C=C1	REAL300004347447	1	46	0.0	-78.41	366.71	7.45	-70.96
O=C([O-])C1=CC=C(S(=O)(=O)NCC(=O)NCC2C[N@@H+]3CCCC3CO2)C=C1	REAL300004347448	0	50	0.0	-75.43	405.12	2.51	-72.92
O=C([O-])C1=CC=C(S(=O)(=O)NCC(=O)NCC2C[N@H+]3CCCC3CO2)C=C1	REAL300004347448	1	50	0.0	-75.43	405.12	2.51	-72.92
O=C([O-])C1=CC(C(=O)NCC2C[N@@H+]3CCCC3CO2)=CC([N+](=O)[O-])=C1	REAL300004347449	0	44	0.0	-62.38	354.63	6.80	-55.58
O=C([O-])C1=CC(C(=O)NCC2C[N@H+]3CCCC3CO2)=CC([N+](=O)[O-])=C1	REAL300004347449	1	44	0.0	-62.38	354.63	6.80	-55.58
O=C([O-])C1=CC(C(=O)NCC2C[N@@H+]3CCCC3CO2)=CC([N+](=O)[O-])=C1	REAL300004347450	0	44	0.0	-62.38	354.63	6.80	-55.58
O=C([O-])C1=CC(C(=O)NCC2C[N@H+]3CCCC3CO2)=CC([N+](=O)[O-])=C1	REAL300004347450	1	44	0.0	-62.38	354.63	6.80	-55.58
CC1=C(C(=O)[O-])C=NN1C1=CC=C(C(=O)NCC2C[N@@H+]3CCCC3CO2)C=C1	REAL300004347451	0	52	0.0	-79.91	406.81	7.85	-72.06
CC1=C(C(=O)[O-])C=NN1C1=CC=C(C(=O)NCC2C[N@H+]3CCCC3CO2)C=C1	REAL300004347451	1	52	0.0	-79.91	406.81	7.85	-72.06
O=C([O-])C1=NN(C2=CC=CC=C2)C(C(=O)NCC2C[N@@H+]3CCCC3CO2)=C1	REAL300004347452	0	49	0.0	-77.16	384.57	7.14	-70.02
O=C([O-])C1=NN(C2=CC=CC=C2)C(C(=O)NCC2C[N@H+]3CCCC3CO2)=C1	REAL300004347452	1	49	0.0	-77.16	384.57	7.14	-70.02
O=C([O-])C1=CC=CC=C1CCC(=O)NCC1C[N@@H+]2CCCC2CO1	REAL300004347453	0	48	0.0	-68.38	363.82	7.36	-61.02
O=C([O-])C1=CC=CC=C1CCC(=O)NCC1C[N@H+]2CCCC2CO1	REAL300004347453	1	48	0.0	-68.38	363.82	7.36	-61.02
CC1=CC(C(=O)NCC2C[N@@H+]3CCCC3CO2)=CC(C)=C1OCC(=O)[O-]	REAL300004347454	0	52	0.0	-74.61	399.19	7.87	-66.74
CC1=CC(C(=O)NCC2C[N@H+]3CCCC3CO2)=CC(C)=C1OCC(=O)[O-]	REAL300004347454	1	52	0.0	-74.61	399.19	7.87	-66.74
O=C([O-])C1=CC(CC(=O)NCC2C[N@@H+]3CCCC3CO2)=CC=C1	REAL300004347455	0	45	0.0	-78.20	351.14	6.80	-71.40
O=C([O-])C1=CC(CC(=O)NCC2C[N@H+]3CCCC3CO2)=CC=C1	REAL300004347455	1	45	0.0	-78.20	351.14	6.80	-71.40
O=C([O-])C1CCCC(C(=O)NCC2C[N@@H+]3CCCC3CO2)C1	REAL300004347456	0	48	0.0	-76.62	351.94	6.35	-70.27
O=C([O-])C1CCCC(C(=O)NCC2C[N@H+]3CCCC3CO2)C1	REAL300004347456	1	48	0.0	-76.62	351.94	6.35	-70.27
O=C([O-])C1=CC=C(C(=O)NCC2C[N@@H+]3CCCC3CO2)C=N1	REAL300004347457	0	41	0.0	-74.98	328.06	4.49	-70.49
O=C([O-])C1=CC=C(C(=O)NCC2C[N@H+]3CCCC3CO2)C=N1	REAL300004347457	1	41	0.0	-74.98	328.06	4.49	-70.49
O=C([O-])C1=CC=C(C(=O)NCC2C[N@@H+]3CCCC3CO2)N=C1	REAL300004347458	0	41	0.0	-65.06	323.80	4.40	-60.66
O=C([O-])C1=CC=C(C(=O)NCC2C[N@H+]3CCCC3CO2)N=C1	REAL300004347458	1	41	0.0	-65.06	323.80	4.40	-60.66
O=C([O-])C1=CC=C(C(=O)NCC2C[N@@H+]3CCCC3CO2)C(F)=C1	REAL300004347459	0	42	0.0	-72.39	330.99	6.20	-66.19
O=C([O-])C1=CC=C(C(=O)NCC2C[N@H+]3CCCC3CO2)C(F)=C1	REAL300004347459	1	42	0.0	-72.39	330.99	6.20	-66.19
O=C([O-])C1=CN=C(C(=O)NCC2C[N@@H+]3CCCC3CO2)C=N1	REAL300004347460	0	40	0.0	-67.42	319.45	2.54	-64.88
O=C([O-])C1=CN=C(C(=O)NCC2C[N@H+]3CCCC3CO2)C=N1	REAL300004347460	1	40	0.0	-67.42	319.45	2.54	-64.88
O=C([O-])[C@H]1CC[C@H](C(=O)NCC2C[N@@H+]3CCCC3CO2)CC1	REAL300004347461	0	48	0.0	-73.41	356.85	6.50	-66.91
O=C([O-])[C@H]1CC[C@H](C(=O)NCC2C[N@H+]3CCCC3CO2)CC1	REAL300004347461	1	48	0.0	-73.41	356.85	6.50	-66.91
O=C([O-])C1CCC(C(=O)NCC2C[N@@H+]3CCCC3CO2)CC1	REAL300004347462	0	48	0.0	-71.32	351.27	6.34	-64.98
O=C([O-])C1CCC(C(=O)NCC2C[N@H+]3CCCC3CO2)CC1	REAL300004347462	1	48	0.0	-71.32	351.27	6.34	-64.98
O=C([O-])C1=CC=C(CC(=O)NCC2C[N@@H+]3CCCC3CO2)C=C1	REAL300004347463	0	45	0.0	-80.65	351.06	6.81	-73.84
O=C([O-])C1=CC=C(CC(=O)NCC2C[N@H+]3CCCC3CO2)C=C1	REAL300004347463	1	45	0.0	-80.65	351.06	6.81	-73.84
O=C([O-])C1=CN(CC(=O)NCC2C[N@@H+]3CCCC3CO2)N=N1	REAL300004347464	0	41	0.0	-81.94	328.31	2.78	-79.16
O=C([O-])C1=CN(CC(=O)NCC2C[N@H+]3CCCC3CO2)N=N1	REAL300004347464	1	41	0.0	-81.94	328.31	2.78	-79.16
CC1=NC(C(=O)NCC2C[N@@H+]3CCCC3CO2)=CC=C1C(=O)[O-]	REAL300004347465	0	44	0.0	-64.87	340.13	4.91	-59.96
CC1=NC(C(=O)NCC2C[N@H+]3CCCC3CO2)=CC=C1C(=O)[O-]	REAL300004347465	1	44	0.0	-64.87	340.13	4.91	-59.96
O=C([O-])C1=CC(Br)=CC(C(=O)NCC2C[N@@H+]3CCCC3CO2)=C1	REAL300004347466	0	42	0.0	-73.39	347.68	6.73	-66.66
O=C([O-])C1=CC(Br)=CC(C(=O)NCC2C[N@H+]3CCCC3CO2)=C1	REAL300004347466	1	42	0.0	-73.39	347.68	6.73	-66.66
O=C([O-])C1=CC=C(C(=O)NCC2C[N@@H+]3CCCC3CO2)C=C1	REAL300004347467	0	42	0.0	-74.88	331.84	6.31	-68.57
O=C([O-])C1=CC=C(C(=O)NCC2C[N@H+]3CCCC3CO2)C=C1	REAL300004347467	1	42	0.0	-74.88	331.84	6.31	-68.57
O=C([O-])CC1=CC=CC(C(=O)NCC2C[N@@H+]3CCCC3CO2)=C1	REAL300004347468	0	45	0.0	-73.95	348.65	6.89	-67.06
O=C([O-])CC1=CC=CC(C(=O)NCC2C[N@H+]3CCCC3CO2)=C1	REAL300004347468	1	45	0.0	-73.95	348.65	6.89	-67.06
O=C([O-])C1=CC=CC=C1C1=CC=CC=C1C(=O)NCC1C[N@@H+]2CCCC2CO1	REAL300004347469	0	52	0.0	-67.44	392.55	9.49	-57.95
O=C([O-])C1=CC=CC=C1C1=CC=CC=C1C(=O)NCC1C[N@H+]2CCCC2CO1	REAL300004347469	1	52	0.0	-67.44	392.55	9.49	-57.95
O=C([O-])CC1=C(C(=O)NCC2C[N@@H+]3CCCC3CO2)C=CO1	REAL300004347470	0	42	0.0	-71.85	328.92	5.04	-66.81
O=C([O-])CC1=C(C(=O)NCC2C[N@H+]3CCCC3CO2)C=CO1	REAL300004347470	1	42	0.0	-71.85	328.92	5.04	-66.81
CC1=COC(CC(=O)[O-])=C1C(=O)NCC1C[N@@H+]2CCCC2CO1	REAL300004347471	0	45	0.0	-60.35	355.77	5.67	-54.68
CC1=COC(CC(=O)[O-])=C1C(=O)NCC1C[N@H+]2CCCC2CO1	REAL300004347471	1	45	0.0	-60.35	355.77	5.67	-54.68
O=C([O-])C1=CC=NC(C(=O)NCC2C[N@@H+]3CCCC3CO2)=C1	REAL300004347472	0	41	0.0	-69.91	324.00	4.42	-65.49
O=C([O-])C1=CC=NC(C(=O)NCC2C[N@H+]3CCCC3CO2)=C1	REAL300004347472	1	41	0.0	-69.91	324.00	4.42	-65.49
O=C(CC1CCC(C(=O)[O-])CC1)NCC1C[N@@H+]2CCCC2CO1	REAL300004347473	0	51	0.0	-75.74	371.27	7.06	-68.68
O=C(CC1CCC(C(=O)[O-])CC1)NCC1C[N@H+]2CCCC2CO1	REAL300004347473	1	51	0.0	-75.74	371.27	7.06	-68.68
O=C([O-])C12CCC(C(=O)NCC3C[N@@H+]4CCCC4CO3)(CC1)C2	REAL300004347474	0	49	0.0	-81.65	365.79	6.68	-74.97
O=C([O-])C12CCC(C(=O)NCC3C[N@H+]4CCCC4CO3)(CC1)C2	REAL300004347474	1	49	0.0	-81.65	365.79	6.68	-74.97
O=C([O-])C12CCC(C(=O)NCC3C[N@@H+]4CCCC4CO3)(CC1)CC2	REAL300004347475	0	52	0.0	-76.04	375.90	7.17	-68.87
O=C([O-])C12CCC(C(=O)NCC3C[N@H+]4CCCC4CO3)(CC1)CC2	REAL300004347475	1	52	0.0	-76.04	375.90	7.17	-68.87
O=C([O-])C1=C2N=CC=C(C(=O)NCC3C[N@@H+]4CCCC4CO3)N2N=C1	REAL300004347476	0	44	0.0	-77.72	348.26	5.43	-72.29
O=C([O-])C1=C2N=CC=C(C(=O)NCC3C[N@H+]4CCCC4CO3)N2N=C1	REAL300004347476	1	44	0.0	-77.72	348.26	5.43	-72.29
O=C([O-])CC1=C(C(=O)NCC2C[N@@H+]3CCCC3CO2)NC2=CC=CC=C21	REAL300004347477	0	49	0.0	-76.98	378.55	6.84	-70.14
O=C([O-])CC1=C(C(=O)NCC2C[N@H+]3CCCC3CO2)NC2=CC=CC=C21	REAL300004347477	1	49	0.0	-76.98	378.55	6.84	-70.14
O=C([O-])C1=CC=C2CCCC(CC(=O)NCC3C[N@@H+]4CCCC4CO3)C2=C1	REAL300004347478	0	55	0.0	-74.86	411.20	9.16	-65.70
O=C([O-])C1=CC=C2CCCC(CC(=O)NCC3C[N@H+]4CCCC4CO3)C2=C1	REAL300004347478	1	55	0.0	-74.86	411.20	9.16	-65.70
CC1=C(C(=O)NCC2C[N@@H+]3CCCC3CO2)C=C(C(=O)[O-])O1	REAL300004347479	0	42	0.0	-67.98	331.20	5.31	-62.67
CC1=C(C(=O)NCC2C[N@H+]3CCCC3CO2)C=C(C(=O)[O-])O1	REAL300004347479	1	42	0.0	-67.98	331.20	5.31	-62.67
CC1=C(C(=O)[O-])OC(C(=O)NCC2C[N@@H+]3CCCC3CO2)=C1	REAL300004347480	0	42	0.0	-64.83	330.75	5.11	-59.72
CC1=C(C(=O)[O-])OC(C(=O)NCC2C[N@H+]3CCCC3CO2)=C1	REAL300004347480	1	42	0.0	-64.83	330.75	5.11	-59.72
O=C([O-])C1=CN(CC(=O)NCC2C[N@@H+]3CCCC3CO2)N=C1	REAL300004347481	0	42	0.0	-78.34	333.21	4.28	-74.06
O=C([O-])C1=CN(CC(=O)NCC2C[N@H+]3CCCC3CO2)N=C1	REAL300004347481	1	42	0.0	-78.34	333.21	4.28	-74.06
O=C([O-])C=CC1=CC=C(C(=O)NCC2C[N@@H+]3CCCC3CO2)O1	REAL300004347482	0	43	0.0	-67.83	346.02	5.72	-62.11
O=C([O-])C=CC1=CC=C(C(=O)NCC2C[N@H+]3CCCC3CO2)O1	REAL300004347482	1	43	0.0	-67.83	346.02	5.72	-62.11
O=C([O-])C1(C(=O)NCC2C[N@@H+]3CCCC3CO2)CC2(CCC2)C1	REAL300004347483	0	49	0.0	-55.88	355.98	6.91	-48.97
O=C([O-])C1(C(=O)NCC2C[N@H+]3CCCC3CO2)CC2(CCC2)C1	REAL300004347483	1	49	0.0	-55.88	355.98	6.91	-48.97
O=C([O-])COC1=CC=C(C(=O)NCC2C[N@@H+]3CCCC3CO2)C=C1	REAL300004347484	0	46	0.0	-74.52	362.85	6.57	-67.95
O=C([O-])COC1=CC=C(C(=O)NCC2C[N@H+]3CCCC3CO2)C=C1	REAL300004347484	1	46	0.0	-74.52	362.85	6.57	-67.95
O=C([O-])C1=NN(C2=CC=CC=C2)C(C(=O)NCC2C[N@@H+]3CCCC3CO2)C1	REAL300004347485	0	51	0.0	-79.47	394.70	6.70	-72.77
O=C([O-])C1=NN(C2=CC=CC=C2)C(C(=O)NCC2C[N@H+]3CCCC3CO2)C1	REAL300004347485	1	51	0.0	-79.47	394.70	6.70	-72.77
O=C([O-])CSCCC(=O)NCC1C[N@@H+]2CCCC2CO1	REAL300004347486	0	42	0.0	-69.39	336.23	5.32	-64.07
O=C([O-])CSCCC(=O)NCC1C[N@H+]2CCCC2CO1	REAL300004347486	1	42	0.0	-69.39	336.23	5.32	-64.07
O=C([O-])C1=CC=C(C(=O)NCC2C[N@@H+]3CCCC3CO2)N=C1	REAL300004347487	0	41	0.0	-65.06	323.80	4.40	-60.66
O=C([O-])C1=CC=C(C(=O)NCC2C[N@H+]3CCCC3CO2)N=C1	REAL300004347487	1	41	0.0	-65.06	323.80	4.40	-60.66
CN1N=C(C(=O)[O-])C=C1C(=O)NCC1C[N@@H+]2CCCC2CO1	REAL300004347488	0	42	0.0	-73.35	328.91	3.78	-69.57
CN1N=C(C(=O)[O-])C=C1C(=O)NCC1C[N@H+]2CCCC2CO1	REAL300004347488	1	42	0.0	-73.35	328.91	3.78	-69.57
C[C@@H]1C[C@H](C(=O)NCC2C[N@@H+]3CCCC3CO2)O[C@H]1C(=O)[O-]	REAL300004347489	0	46	0.0	-79.45	354.43	5.79	-73.66
C[C@@H]1C[C@H](C(=O)NCC2C[N@H+]3CCCC3CO2)O[C@H]1C(=O)[O-]	REAL300004347489	1	46	0.0	-79.45	354.43	5.79	-73.66
O=C([O-])CC1=CC=C(C(=O)NCC2C[N@@H+]3CCCC3CO2)C=C1	REAL300004347490	0	45	0.0	-71.81	354.03	7.07	-64.74
O=C([O-])CC1=CC=C(C(=O)NCC2C[N@H+]3CCCC3CO2)C=C1	REAL300004347490	1	45	0.0	-71.81	354.03	7.07	-64.74
O=C([O-])C=CC1=CC=C(C(=O)NCC2C[N@@H+]3CCCC3CO2)C=C1	REAL300004347491	0	46	0.0	-76.13	363.93	7.58	-68.55
O=C([O-])C=CC1=CC=C(C(=O)NCC2C[N@H+]3CCCC3CO2)C=C1	REAL300004347491	1	46	0.0	-76.13	363.93	7.58	-68.55
O=C(C=CC1=CC(C(=O)[O-])=CO1)NCC1C[N@@H+]2CCCC2CO1	REAL300004347492	0	43	0.0	-72.65	345.45	5.57	-67.08
O=C(C=CC1=CC(C(=O)[O-])=CO1)NCC1C[N@H+]2CCCC2CO1	REAL300004347492	1	43	0.0	-72.65	345.45	5.57	-67.08
O=C([O-])CCC1=CC=CC=C1C(=O)NCC1C[N@@H+]2CCCC2CO1	REAL300004347493	0	48	0.0	-73.04	361.49	7.65	-65.39
O=C([O-])CCC1=CC=CC=C1C(=O)NCC1C[N@H+]2CCCC2CO1	REAL300004347493	1	48	0.0	-73.04	361.49	7.65	-65.39
O=C([O-])C1=C(COCC(=O)NCC2C[N@@H+]3CCCC3CO2)OC=N1	REAL300004347494	0	45	0.0	-79.59	359.24	1.87	-77.72
O=C([O-])C1=C(COCC(=O)NCC2C[N@H+]3CCCC3CO2)OC=N1	REAL300004347494	1	45	0.0	-79.59	359.24	1.87	-77.72
O=C(C=CC1=CC=C(C(=O)[O-])O1)NCC1C[N@@H+]2CCCC2CO1	REAL300004347495	0	43	0.0	-70.56	347.07	5.94	-64.62
O=C(C=CC1=CC=C(C(=O)[O-])O1)NCC1C[N@H+]2CCCC2CO1	REAL300004347495	1	43	0.0	-70.56	347.07	5.94	-64.62
CC1=CC=C(C(=O)NCC2C[N@@H+]3CCCC3CO2)C=C1C(=O)[O-]	REAL300004347496	0	45	0.0	-79.08	342.45	6.66	-72.42
CC1=CC=C(C(=O)NCC2C[N@H+]3CCCC3CO2)C=C1C(=O)[O-]	REAL300004347496	1	45	0.0	-79.08	342.45	6.66	-72.42
O=C([O-])C1=CN=CC(C(=O)NCC2C[N@@H+]3CCCC3CO2)=C1	REAL300004347497	0	41	0.0	-72.98	321.63	4.34	-68.64
O=C([O-])C1=CN=CC(C(=O)NCC2C[N@H+]3CCCC3CO2)=C1	REAL300004347497	1	41	0.0	-72.98	321.63	4.34	-68.64
CC1=NC=C(C(=O)[O-])C=C1C(=O)NCC1C[N@@H+]2CCCC2CO1	REAL300004347498	0	44	0.0	-63.27	337.92	4.99	-58.28
CC1=NC=C(C(=O)[O-])C=C1C(=O)NCC1C[N@H+]2CCCC2CO1	REAL300004347498	1	44	0.0	-63.27	337.92	4.99	-58.28
O=C([O-])C1=NN(CC(=O)NCC2C[N@@H+]3CCCC3CO2)C=C1	REAL300004347499	0	42	0.0	-87.38	332.57	4.30	-83.08
O=C([O-])C1=NN(CC(=O)NCC2C[N@H+]3CCCC3CO2)C=C1	REAL300004347499	1	42	0.0	-87.38	332.57	4.30	-83.08
O=C([O-])C1=NN(CCCC(=O)NCC2C[N@@H+]3CCCC3CO2)C=C1	REAL300004347500	0	48	0.0	-88.29	376.17	5.67	-82.62
O=C([O-])C1=NN(CCCC(=O)NCC2C[N@H+]3CCCC3CO2)C=C1	REAL300004347500	1	48	0.0	-88.29	376.17	5.67	-82.62
O=C([O-])CC[C@@H]1CC[C@H](C(=O)NCC2C[N@@H+]3CCCC3CO2)O1	REAL300004347501	0	49	0.0	-81.83	375.59	6.23	-75.60
O=C([O-])CC[C@@H]1CC[C@H](C(=O)NCC2C[N@H+]3CCCC3CO2)O1	REAL300004347501	1	49	0.0	-81.83	375.59	6.23	-75.60
O=C(CC[C@@H]1C[C@H](C(=O)[O-])CO1)NCC1C[N@@H+]2CCCC2CO1	REAL300004347502	0	49	0.0	-71.28	369.20	4.95	-66.33
O=C(CC[C@@H]1C[C@H](C(=O)[O-])CO1)NCC1C[N@H+]2CCCC2CO1	REAL300004347502	1	49	0.0	-71.28	369.20	4.95	-66.33
CC1=C(C(=O)NCC2C[N@@H+]3CCCC3CO2)OC(C(=O)[O-])=C1	REAL300004347503	0	42	0.0	-64.91	330.64	5.21	-59.70
CC1=C(C(=O)NCC2C[N@H+]3CCCC3CO2)OC(C(=O)[O-])=C1	REAL300004347503	1	42	0.0	-64.91	330.64	5.21	-59.70
O=C([O-])[C@H]1C2C=CC(CC2)[C@H]1C(=O)NCC1C[N@@H+]2CCCC2CO1	REAL300004347504	0	50	0.0	-49.25	350.09	7.52	-41.73
O=C([O-])[C@H]1C2C=CC(CC2)[C@H]1C(=O)NCC1C[N@H+]2CCCC2CO1	REAL300004347504	1	50	0.0	-49.25	350.09	7.52	-41.73
O=C([O-])[C@@H]1CCCC[C@@H]1C(=O)NCC1C[N@@H+]2CCCC2CO1	REAL300004347505	0	48	0.0	-69.48	339.71	6.89	-62.59
O=C([O-])[C@@H]1CCCC[C@@H]1C(=O)NCC1C[N@H+]2CCCC2CO1	REAL300004347505	1	48	0.0	-69.48	339.71	6.89	-62.59
O=C(C[NH+]1CCCC(C(=O)[O-])C1)NCC1C[N@H+]2CCCC2CO1	REAL300004347506	1	50	0.0	-76.52	373.15	4.32	-72.20
O=C(CN1CCCC(C(=O)[O-])C1)NCC1C[N@@H+]2CCCC2CO1	REAL300004347506	1	50	0.0	-77.08	367.12	3.95	-73.13
O=C(CN1CCCC(C(=O)[O-])C1)NCC1C[N@H+]2CCCC2CO1	REAL300004347506	1	50	0.0	-77.08	367.12	3.95	-73.13
O=C([O-])C1(C(=O)NCC2C[N@@H+]3CCCC3CO2)CC1C1=CC=CC=C1	REAL300004347507	0	49	0.0	-57.79	366.48	8.17	-49.62
O=C([O-])C1(C(=O)NCC2C[N@H+]3CCCC3CO2)CC1C1=CC=CC=C1	REAL300004347507	1	49	0.0	-57.79	366.48	8.17	-49.62
O=C([O-])CC1=C(C(=O)NCC2C[N@@H+]3CCCC3CO2)NC2=CC=CC=C21	REAL300004347508	0	49	0.0	-76.98	378.55	6.84	-70.14
O=C([O-])CC1=C(C(=O)NCC2C[N@H+]3CCCC3CO2)NC2=CC=CC=C21	REAL300004347508	1	49	0.0	-76.98	378.55	6.84	-70.14
O=C([O-])C1=CN(CC(=O)NCC2C[N@@H+]3CCCC3CO2)C2=CC=CC=C12	REAL300004347509	0	49	0.0	-89.17	384.31	8.26	-80.91
O=C([O-])C1=CN(CC(=O)NCC2C[N@H+]3CCCC3CO2)C2=CC=CC=C12	REAL300004347509	1	49	0.0	-89.17	384.31	8.26	-80.91
O=C([O-])C1CC12CC(C(=O)NCC1C[N@@H+]3CCCC3CO1)C2	REAL300004347510	0	46	0.0	-81.35	355.88	6.66	-74.69
O=C([O-])C1CC12CC(C(=O)NCC1C[N@H+]3CCCC3CO1)C2	REAL300004347510	1	46	0.0	-81.35	355.88	6.66	-74.69
CC(C)[C@@]1(C(=O)[O-])C[C@@H]1C(=O)NCC1C[N@@H+]2CCCC2CO1	REAL300004347511	0	48	0.0	-66.02	367.39	6.54	-59.48
CC(C)[C@@]1(C(=O)[O-])C[C@@H]1C(=O)NCC1C[N@H+]2CCCC2CO1	REAL300004347511	1	48	0.0	-66.02	367.39	6.54	-59.48
CC1=CC=C(C(=O)[O-])C=C1C(=O)NCC1C[N@@H+]2CCCC2CO1	REAL300004347512	0	45	0.0	-65.32	342.51	6.80	-58.52
CC1=CC=C(C(=O)[O-])C=C1C(=O)NCC1C[N@H+]2CCCC2CO1	REAL300004347512	1	45	0.0	-65.32	342.51	6.80	-58.52
O=C([O-])C1=C(C(=O)NCC2C[N@@H+]3CCCC3CO2)C=CS1	REAL300004347513	0	39	0.0	-75.12	313.88	6.08	-69.04
O=C([O-])C1=C(C(=O)NCC2C[N@H+]3CCCC3CO2)C=CS1	REAL300004347513	1	39	0.0	-75.12	313.88	6.08	-69.04
CC1=C(C(=O)[O-])C=NC=C1C(=O)NCC1C[N@@H+]2CCCC2CO1	REAL300004347514	0	44	0.0	-71.38	332.14	4.90	-66.48
CC1=C(C(=O)[O-])C=NC=C1C(=O)NCC1C[N@H+]2CCCC2CO1	REAL300004347514	1	44	0.0	-71.38	332.14	4.90	-66.48
CC1=CC(C(=O)[O-])=CC=C1C(=O)NCC1C[N@@H+]2CCCC2CO1	REAL300004347515	0	45	0.0	-73.38	342.48	6.80	-66.58
CC1=CC(C(=O)[O-])=CC=C1C(=O)NCC1C[N@H+]2CCCC2CO1	REAL300004347515	1	45	0.0	-73.38	342.48	6.80	-66.58
O=C([O-])C1=CC=C(C(=O)NCC2C[N@@H+]3CCCC3CO2)C(Cl)=C1	REAL300004347516	0	42	0.0	-71.35	338.95	6.63	-64.72
O=C([O-])C1=CC=C(C(=O)NCC2C[N@H+]3CCCC3CO2)C(Cl)=C1	REAL300004347516	1	42	0.0	-71.35	338.95	6.63	-64.72
O=C([O-])C1CC2(C1)CC(C(=O)NCC1C[N@@H+]3CCCC3CO1)C2	REAL300004347517	0	49	0.0	-73.64	367.18	7.03	-66.61
O=C([O-])C1CC2(C1)CC(C(=O)NCC1C[N@H+]3CCCC3CO1)C2	REAL300004347517	1	49	0.0	-73.64	367.18	7.03	-66.61
COC1=CC(C(=O)[O-])=NC(C(=O)NCC2C[N@@H+]3CCCC3CO2)=C1	REAL300004347518	0	45	0.0	-62.84	354.31	3.72	-59.12
COC1=CC(C(=O)[O-])=NC(C(=O)NCC2C[N@H+]3CCCC3CO2)=C1	REAL300004347518	1	45	0.0	-62.84	354.31	3.72	-59.12
CN1C(C(=O)[O-])=CC=C1C(=O)NCC1C[N@@H+]2CCCC2CO1	REAL300004347519	0	43	0.0	-72.62	329.00	5.33	-67.29
CN1C(C(=O)[O-])=CC=C1C(=O)NCC1C[N@H+]2CCCC2CO1	REAL300004347519	1	43	0.0	-72.62	329.00	5.33	-67.29
O=C([O-])CCC1=CC=C(C(=O)NCC2C[N@@H+]3CCCC3CO2)C=C1	REAL300004347520	0	48	0.0	-73.80	375.43	7.87	-65.93
O=C([O-])CCC1=CC=C(C(=O)NCC2C[N@H+]3CCCC3CO2)C=C1	REAL300004347520	1	48	0.0	-73.80	375.43	7.87	-65.93
CC1=NNC(C(=O)NCC2C[N@@H+]3CCCC3CO2)=C1C(=O)[O-]	REAL300004347521	0	42	0.0	-72.40	322.00	3.95	-68.45
CC1=NNC(C(=O)NCC2C[N@H+]3CCCC3CO2)=C1C(=O)[O-]	REAL300004347521	1	42	0.0	-72.40	322.00	3.95	-68.45
O=C([O-])C1C(F)(F)C12CC(C(=O)NCC1C[N@@H+]3CCCC3CO1)C2	REAL300004347522	0	46	0.0	-71.95	356.77	7.46	-64.49
O=C([O-])C1C(F)(F)C12CC(C(=O)NCC1C[N@H+]3CCCC3CO1)C2	REAL300004347522	1	46	0.0	-71.95	356.77	7.46	-64.49
O=C([O-])C1=NC(C(=O)NCC2C[N@@H+]3CCCC3CO2)=CS1	REAL300004347523	0	38	0.0	-61.83	316.14	3.28	-58.55
O=C([O-])C1=NC(C(=O)NCC2C[N@H+]3CCCC3CO2)=CS1	REAL300004347523	1	38	0.0	-61.83	316.14	3.28	-58.55
CC1=C(C(=O)NCC2C[N@@H+]3CCCC3CO2)C=C(C(=O)[O-])S1	REAL300004347524	0	42	0.0	-65.56	335.72	5.97	-59.59
CC1=C(C(=O)NCC2C[N@H+]3CCCC3CO2)C=C(C(=O)[O-])S1	REAL300004347524	1	42	0.0	-65.56	335.72	5.97	-59.59
O=C([O-])C1=CC2=C(S1)SC(C(=O)NCC1C[N@@H+]3CCCC3CO1)=C2	REAL300004347525	0	42	0.0	-75.77	362.00	6.84	-68.93
O=C([O-])C1=CC2=C(S1)SC(C(=O)NCC1C[N@H+]3CCCC3CO1)=C2	REAL300004347525	1	42	0.0	-75.77	362.00	6.84	-68.93
COC1=CC(C(=O)[O-])=C(Cl)C(C(=O)NCC2C[N@@H+]3CCCC3CO2)=C1	REAL300004347526	0	46	0.0	-73.76	364.18	5.81	-67.95
COC1=CC(C(=O)[O-])=C(Cl)C(C(=O)NCC2C[N@H+]3CCCC3CO2)=C1	REAL300004347526	1	46	0.0	-73.76	364.18	5.81	-67.95
CC1=C(C(=O)[O-])C=CC(F)=C1C(=O)NCC1C[N@@H+]2CCCC2CO1	REAL300004347527	0	45	0.0	-66.98	354.44	6.54	-60.44
CC1=C(C(=O)[O-])C=CC(F)=C1C(=O)NCC1C[N@H+]2CCCC2CO1	REAL300004347527	1	45	0.0	-66.98	354.44	6.54	-60.44
O=C([O-])C1=C2C=C(C(=O)NCC3C[N@@H+]4CCCC4CO3)SC2=CC=C1	REAL300004347528	0	45	0.0	-78.95	361.63	7.41	-71.54
O=C([O-])C1=C2C=C(C(=O)NCC3C[N@H+]4CCCC4CO3)SC2=CC=C1	REAL300004347528	1	45	0.0	-78.95	361.63	7.41	-71.54
O=C([O-])C1=NC=CC=C1CCC(=O)NCC1C[N@@H+]2CCCC2CO1	REAL300004347529	0	47	0.0	-73.25	359.96	5.59	-67.66
O=C([O-])C1=NC=CC=C1CCC(=O)NCC1C[N@H+]2CCCC2CO1	REAL300004347529	1	47	0.0	-73.25	359.96	5.59	-67.66
O=C([O-])C12CC(C(=O)NCC3C[N@@H+]4CCCC4CO3)(C1)OC2	REAL300004347530	0	44	0.0	-69.03	342.17	3.84	-65.19
O=C([O-])C12CC(C(=O)NCC3C[N@H+]4CCCC4CO3)(C1)OC2	REAL300004347530	1	44	0.0	-69.03	342.17	3.84	-65.19
O=C([O-])C1=CC=C(/C=C/C(=O)NCC2C[N@@H+]3CCCC3CO2)C=C1	REAL300004347531	0	46	0.0	-76.33	360.99	7.32	-69.01
O=C([O-])C1=CC=C(/C=C/C(=O)NCC2C[N@H+]3CCCC3CO2)C=C1	REAL300004347531	1	46	0.0	-76.33	360.99	7.32	-69.01
O=C([O-])C1(C(=O)NCC2C[N@@H+]3CCCC3CO2)CC2(CCC2)C1	REAL300004347532	0	49	0.0	-55.88	355.98	6.91	-48.97
O=C([O-])C1(C(=O)NCC2C[N@H+]3CCCC3CO2)CC2(CCC2)C1	REAL300004347532	1	49	0.0	-55.88	355.98	6.91	-48.97
CN1N=CC(C(=O)[O-])=C1C(=O)NCC1C[N@@H+]2CCCC2CO1	REAL300004347533	0	42	0.0	-68.95	332.44	3.55	-65.40
CN1N=CC(C(=O)[O-])=C1C(=O)NCC1C[N@H+]2CCCC2CO1	REAL300004347533	1	42	0.0	-68.95	332.44	3.55	-65.40
O=C([O-])C1=CSC2=C1NC(C(=O)NCC1C[N@@H+]3CCCC3CO1)=C2	REAL300004347534	0	43	0.0	-66.79	351.57	5.14	-61.65
O=C([O-])C1=CSC2=C1NC(C(=O)NCC1C[N@H+]3CCCC3CO1)=C2	REAL300004347534	1	43	0.0	-66.79	351.57	5.14	-61.65
O=C([O-])C1=CC2=C(C=C(C(=O)NCC3C[N@@H+]4CCCC4CO3)N2)S1	REAL300004347535	0	43	0.0	-74.79	351.83	5.28	-69.51
O=C([O-])C1=CC2=C(C=C(C(=O)NCC3C[N@H+]4CCCC4CO3)N2)S1	REAL300004347535	1	43	0.0	-74.79	351.83	5.28	-69.51
O=C([O-])C1=COC2=C1NC(C(=O)NCC1C[N@@H+]3CCCC3CO1)=C2	REAL300004347536	0	43	0.0	-67.97	342.99	4.27	-63.70
O=C([O-])C1=COC2=C1NC(C(=O)NCC1C[N@H+]3CCCC3CO1)=C2	REAL300004347536	1	43	0.0	-67.97	342.99	4.27	-63.70
CC1=C(C(=O)[O-])C=CC=C1C(=O)NCC1C[N@@H+]2CCCC2CO1	REAL300004347537	0	45	0.0	-81.16	342.35	6.83	-74.33
CC1=C(C(=O)[O-])C=CC=C1C(=O)NCC1C[N@H+]2CCCC2CO1	REAL300004347537	1	45	0.0	-81.16	342.35	6.83	-74.33
O=C([O-])C1=CC=C(C=CC(=O)NCC2C[N@@H+]3CCCC3CO2)C=N1	REAL300004347538	0	45	0.0	-78.12	356.68	5.54	-72.58
O=C([O-])C1=CC=C(C=CC(=O)NCC2C[N@H+]3CCCC3CO2)C=N1	REAL300004347538	1	45	0.0	-78.12	356.68	5.54	-72.58
O=C([O-])C1=CSC(C(=O)NCC2C[N@@H+]3CCCC3CO2)=C1	REAL300004347539	0	39	0.0	-76.00	319.69	5.14	-70.86
O=C([O-])C1=CSC(C(=O)NCC2C[N@H+]3CCCC3CO2)=C1	REAL300004347539	1	39	0.0	-76.00	319.69	5.14	-70.86
O=C([O-])[C@H]1[C@@H]2CC[C@@H](O2)[C@H]1C(=O)NCC1C[N@@H+]2CCCC2CO1	REAL300004347540	0	47	0.0	-73.46	352.16	4.56	-68.90
O=C([O-])[C@H]1[C@@H]2CC[C@@H](O2)[C@H]1C(=O)NCC1C[N@H+]2CCCC2CO1	REAL300004347540	1	47	0.0	-73.46	352.16	4.56	-68.90
O=C([O-])C1=CC=CC2=C(C(=O)NCC3C[N@@H+]4CCCC4CO3)C=CC=C12	REAL300004347541	0	48	0.0	-78.86	362.39	8.20	-70.66
O=C([O-])C1=CC=CC2=C(C(=O)NCC3C[N@H+]4CCCC4CO3)C=CC=C12	REAL300004347541	1	48	0.0	-78.86	362.39	8.20	-70.66
CC(C)[C@]1(C(=O)NCC2C[N@@H+]3CCCC3CO2)C[C@H]1C(=O)[O-]	REAL300004347542	0	48	0.0	-55.75	358.97	6.58	-49.17
CC(C)[C@]1(C(=O)NCC2C[N@H+]3CCCC3CO2)C[C@H]1C(=O)[O-]	REAL300004347542	1	48	0.0	-55.75	358.97	6.58	-49.17
CC1=CC(C(=O)[O-])=CC=C1CC(=O)NCC1C[N@@H+]2CCCC2CO1	REAL300004347543	0	48	0.0	-85.86	373.45	7.41	-78.45
CC1=CC(C(=O)[O-])=CC=C1CC(=O)NCC1C[N@H+]2CCCC2CO1	REAL300004347543	1	48	0.0	-85.86	373.45	7.41	-78.45
O=C([O-])C1=CSC(CC(=O)NCC2C[N@@H+]3CCCC3CO2)=C1	REAL300004347544	0	42	0.0	-81.13	348.29	6.08	-75.05
O=C([O-])C1=CSC(CC(=O)NCC2C[N@H+]3CCCC3CO2)=C1	REAL300004347544	1	42	0.0	-81.13	348.29	6.08	-75.05
O=C([O-])C1=CC=C(CC(=O)NCC2C[N@@H+]3CCCC3CO2)C=C1F	REAL300004347545	0	45	0.0	-83.49	355.68	6.84	-76.65
O=C([O-])C1=CC=C(CC(=O)NCC2C[N@H+]3CCCC3CO2)C=C1F	REAL300004347545	1	45	0.0	-83.49	355.68	6.84	-76.65
O=C([O-])C1=C2CCCCC2=C(C(=O)NCC2C[N@@H+]3CCCC3CO2)S1	REAL300004347546	0	49	0.0	-69.64	381.18	7.79	-61.85
O=C([O-])C1=C2CCCCC2=C(C(=O)NCC2C[N@H+]3CCCC3CO2)S1	REAL300004347546	1	49	0.0	-69.64	381.18	7.79	-61.85
O=C([O-])C12CCC(C(=O)NCC3C[N@@H+]4CCCC4CO3)(CC1)CC2	REAL300004347547	0	52	0.0	-76.04	375.90	7.17	-68.87
O=C([O-])C12CCC(C(=O)NCC3C[N@H+]4CCCC4CO3)(CC1)CC2	REAL300004347547	1	52	0.0	-76.04	375.90	7.17	-68.87
CC[N@@H+]1CCCC1CN(CC1=CC=C(O)C=C1)C(=O)C1=CC=C(C(=O)[O-])C=C1	REAL300004347625	0	54	0.0	-64.98	410.14	10.56	-54.42
CC[N@H+]1CCCC1CN(CC1=CC=C(O)C=C1)C(=O)C1=CC=C(C(=O)[O-])C=C1	REAL300004347625	1	54	0.0	-64.98	410.14	10.56	-54.42
CC[N@@H+]1CCCC1CN(CC1=CC=C(O)C=C1)C(=O)C1=CC=CC(C(=O)[O-])=C1	REAL300004347626	0	54	0.0	-66.36	409.84	10.52	-55.84
CC[N@H+]1CCCC1CN(CC1=CC=C(O)C=C1)C(=O)C1=CC=CC(C(=O)[O-])=C1	REAL300004347626	1	54	0.0	-66.36	409.84	10.52	-55.84
CC[N@@H+]1CCCC1CN(CC1=CC=C(O)C=C1)C(=O)C1=CC=C(C(=O)[O-])S1	REAL300004347627	0	51	0.0	-70.46	400.78	9.34	-61.12
CC[N@H+]1CCCC1CN(CC1=CC=C(O)C=C1)C(=O)C1=CC=C(C(=O)[O-])S1	REAL300004347627	1	51	0.0	-70.46	400.78	9.34	-61.12
CC[N@@H+]1CCCC1CN(CC1=CC=C(O)C=C1)C(=O)C1=CC=CC(C(=O)[O-])=N1	REAL300004347628	0	53	0.0	-34.70	392.27	8.97	-25.73
CC[N@H+]1CCCC1CN(CC1=CC=C(O)C=C1)C(=O)C1=CC=CC(C(=O)[O-])=N1	REAL300004347628	1	53	0.0	-34.70	392.27	8.97	-25.73
CC[N@@H+]1CCCC1CN(CC1=CC=C(O)C=C1)C(=O)C1=CC=NC(C(=O)[O-])=C1	REAL300004347629	0	53	0.0	-56.68	402.08	8.47	-48.21
CC[N@H+]1CCCC1CN(CC1=CC=C(O)C=C1)C(=O)C1=CC=NC(C(=O)[O-])=C1	REAL300004347629	1	53	0.0	-56.68	402.08	8.47	-48.21
CC[N@@H+]1CCCC1CN(CC1=CC=C(O)C=C1)C(=O)C1=CC=C(C(=O)[O-])O1	REAL300004347630	0	51	0.0	-47.28	396.58	8.31	-38.97
CC[N@H+]1CCCC1CN(CC1=CC=C(O)C=C1)C(=O)C1=CC=C(C(=O)[O-])O1	REAL300004347630	1	51	0.0	-47.28	396.58	8.31	-38.97
CC[N@@H+]1CCCC1CN(CC1=CC=C(O)C=C1)C(=O)CC1=CC=CC(C(=O)[O-])=C1	REAL300004347631	0	57	0.0	-76.28	434.87	11.64	-64.64
CC[N@H+]1CCCC1CN(CC1=CC=C(O)C=C1)C(=O)CC1=CC=CC(C(=O)[O-])=C1	REAL300004347631	1	57	0.0	-76.28	434.87	11.64	-64.64
CC[N@@H+]1CCCC1CN(CC1=CC=C(O)C=C1)C(=O)C1CCCC(C(=O)[O-])C1	REAL300004347632	0	60	0.0	-87.63	420.82	10.39	-77.24
CC[N@H+]1CCCC1CN(CC1=CC=C(O)C=C1)C(=O)C1CCCC(C(=O)[O-])C1	REAL300004347632	1	60	0.0	-87.63	420.82	10.39	-77.24
CC[N@@H+]1CCCC1CN(CC1=CC=C(O)C=C1)C(=O)C1=CC=C(C(=O)[O-])N=C1	REAL300004347633	0	53	0.0	-75.13	402.92	8.89	-66.24
CC[N@H+]1CCCC1CN(CC1=CC=C(O)C=C1)C(=O)C1=CC=C(C(=O)[O-])N=C1	REAL300004347633	1	53	0.0	-75.13	402.92	8.89	-66.24
CC[N@@H+]1CCCC1CN(CC1=CC=C(O)C=C1)C(=O)C1=CC=C(C(=O)[O-])C=N1	REAL300004347634	0	53	0.0	-52.21	406.57	10.08	-42.13
CC[N@H+]1CCCC1CN(CC1=CC=C(O)C=C1)C(=O)C1=CC=C(C(=O)[O-])C=N1	REAL300004347634	1	53	0.0	-52.21	406.57	10.08	-42.13
CC[N@@H+]1CCCC1CN(CC1=CC=C(O)C=C1)C(=O)CC(C)(C)CC(=O)[O-]	REAL300004347635	0	59	0.0	-77.07	423.82	10.44	-66.63
CC[N@H+]1CCCC1CN(CC1=CC=C(O)C=C1)C(=O)CC(C)(C)CC(=O)[O-]	REAL300004347635	1	59	0.0	-77.07	423.82	10.44	-66.63
CC[N@@H+]1CCCC1CN(CC1=CC=C(O)C=C1)C(=O)C1=CN=C(C(=O)[O-])C=N1	REAL300004347636	0	52	0.0	-56.86	402.21	8.26	-48.60
CC[N@H+]1CCCC1CN(CC1=CC=C(O)C=C1)C(=O)C1=CN=C(C(=O)[O-])C=N1	REAL300004347636	1	52	0.0	-56.86	402.21	8.26	-48.60
CC[N@@H+]1CCCC1CN(CC1=CC=C(O)C=C1)C(=O)[C@H]1CC[C@H](C(=O)[O-])CC1	REAL300004347637	0	60	0.0	-77.31	422.74	9.64	-67.67
CC[N@H+]1CCCC1CN(CC1=CC=C(O)C=C1)C(=O)[C@H]1CC[C@H](C(=O)[O-])CC1	REAL300004347637	1	60	0.0	-77.31	422.74	9.64	-67.67
CC[N@@H+]1CCCC1CN(CC1=CC=C(O)C=C1)C(=O)C1CCC(C(=O)[O-])CC1	REAL300004347638	0	60	0.0	-72.68	432.34	10.70	-61.98
CC[N@H+]1CCCC1CN(CC1=CC=C(O)C=C1)C(=O)C1CCC(C(=O)[O-])CC1	REAL300004347638	1	60	0.0	-72.68	432.34	10.70	-61.98
CC[N@@H+]1CCCC1CN(CC1=CC=C(O)C=C1)C(=O)CC1=CC=C(C(=O)[O-])C=C1	REAL300004347639	0	57	0.0	-88.39	434.80	11.65	-76.74
CC[N@H+]1CCCC1CN(CC1=CC=C(O)C=C1)C(=O)CC1=CC=C(C(=O)[O-])C=C1	REAL300004347639	1	57	0.0	-88.39	434.80	11.65	-76.74
CC[N@@H+]1CCCC1CN(CC1=CC=C(O)C=C1)C(=O)CN1C=C(C(=O)[O-])N=N1	REAL300004347640	0	53	0.0	-91.50	415.64	7.74	-83.76
CC[N@H+]1CCCC1CN(CC1=CC=C(O)C=C1)C(=O)CN1C=C(C(=O)[O-])N=N1	REAL300004347640	1	53	0.0	-91.50	415.64	7.74	-83.76
CC[N@@H+]1CCCC1CN(CC1=CC=C(O)C=C1)C(=O)C1=CC=C(C(=O)[O-])C(C)=N1	REAL300004347641	0	56	0.0	-61.56	420.78	10.70	-50.86
CC[N@H+]1CCCC1CN(CC1=CC=C(O)C=C1)C(=O)C1=CC=C(C(=O)[O-])C(C)=N1	REAL300004347641	1	56	0.0	-61.56	420.78	10.70	-50.86
CC[N@@H+]1CCCC1CN(CC1=CC=C(O)C=C1)C(=O)C1=CC=C(C(=O)[O-])C=C1	REAL300004347642	0	54	0.0	-64.98	410.14	10.56	-54.42
CC[N@H+]1CCCC1CN(CC1=CC=C(O)C=C1)C(=O)C1=CC=C(C(=O)[O-])C=C1	REAL300004347642	1	54	0.0	-64.98	410.14	10.56	-54.42
CC[N@@H+]1CCCC1CN(CC1=CC=C(O)C=C1)C(=O)[C@H]1CC[C@@H](C(=O)[O-])C1	REAL300004347643	0	57	0.0	-87.32	417.38	9.95	-77.37
CC[N@H+]1CCCC1CN(CC1=CC=C(O)C=C1)C(=O)[C@H]1CC[C@@H](C(=O)[O-])C1	REAL300004347643	1	57	0.0	-87.32	417.38	9.95	-77.37
CC[N@@H+]1CCCC1CN(CC1=CC=C(O)C=C1)C(=O)C1=CC=CC(CC(=O)[O-])=C1	REAL300004347644	0	57	0.0	-69.94	432.01	11.30	-58.64
CC[N@H+]1CCCC1CN(CC1=CC=C(O)C=C1)C(=O)C1=CC=CC(CC(=O)[O-])=C1	REAL300004347644	1	57	0.0	-69.94	432.01	11.30	-58.64
CC[N@@H+]1CCCC1CN(CC1=CC=C(O)C=C1)C(=O)C1=C(CC(=O)[O-])OC=C1	REAL300004347645	0	54	0.0	-68.96	406.51	9.80	-59.16
CC[N@H+]1CCCC1CN(CC1=CC=C(O)C=C1)C(=O)C1=C(CC(=O)[O-])OC=C1	REAL300004347645	1	54	0.0	-68.96	406.51	9.80	-59.16
CC[N@@H+]1CCCC1CN(CC1=CC=C(O)C=C1)C(=O)C1=CC(C(=O)[O-])=CC=N1	REAL300004347646	0	53	0.0	-67.87	408.33	10.45	-57.42
CC[N@H+]1CCCC1CN(CC1=CC=C(O)C=C1)C(=O)C1=CC(C(=O)[O-])=CC=N1	REAL300004347646	1	53	0.0	-67.87	408.33	10.45	-57.42
CC[N@@H+]1CCCC1CN(CC1=CC=C(O)C=C1)C(=O)CC(C)(C)CC(=O)[O-]	REAL300004347647	0	59	0.0	-77.07	423.82	10.44	-66.63
CC[N@H+]1CCCC1CN(CC1=CC=C(O)C=C1)C(=O)CC(C)(C)CC(=O)[O-]	REAL300004347647	1	59	0.0	-77.07	423.82	10.44	-66.63
CC[N@@H+]1CCCC1CN(CC1=CC=C(O)C=C1)C(=O)CCCC(=O)[O-]	REAL300004347648	0	53	0.0	-75.42	402.21	9.76	-65.66
CC[N@H+]1CCCC1CN(CC1=CC=C(O)C=C1)C(=O)CCCC(=O)[O-]	REAL300004347648	1	53	0.0	-75.42	402.21	9.76	-65.66
CC[N@@H+]1CCCC1CN(CC1=CC=C(O)C=C1)C(=O)CC(C)CC(=O)[O-]	REAL300004347649	0	56	0.0	-83.32	413.65	8.91	-74.41
CC[N@H+]1CCCC1CN(CC1=CC=C(O)C=C1)C(=O)CC(C)CC(=O)[O-]	REAL300004347649	1	56	0.0	-83.32	413.65	8.91	-74.41
CC[N@@H+]1CCCC1CN(CC1=CC=C(O)C=C1)C(=O)C1=NOC(C(=O)[O-])=C1	REAL300004347650	0	50	0.0	-62.64	396.98	8.48	-54.16
CC[N@H+]1CCCC1CN(CC1=CC=C(O)C=C1)C(=O)C1=NOC(C(=O)[O-])=C1	REAL300004347650	1	50	0.0	-62.64	396.98	8.48	-54.16
CC[N@@H+]1CCCC1CN(CC1=CC=C(O)C=C1)C(=O)C1=C(C)OC(C(=O)[O-])=C1	REAL300004347651	0	54	0.0	-63.87	414.13	9.18	-54.69
CC[N@H+]1CCCC1CN(CC1=CC=C(O)C=C1)C(=O)C1=C(C)OC(C(=O)[O-])=C1	REAL300004347651	1	54	0.0	-63.87	414.13	9.18	-54.69
CC[N@@H+]1CCCC1CN(CC1=CC=C(O)C=C1)C(=O)C1=CC(C)=C(C(=O)[O-])O1	REAL300004347652	0	54	0.0	-50.20	414.78	10.24	-39.96
CC[N@H+]1CCCC1CN(CC1=CC=C(O)C=C1)C(=O)C1=CC(C)=C(C(=O)[O-])O1	REAL300004347652	1	54	0.0	-50.20	414.78	10.24	-39.96
CC[N@@H+]1CCCC1CN(CC1=CC=C(O)C=C1)C(=O)CN1C=C(C(=O)[O-])C=N1	REAL300004347653	0	54	0.0	-84.40	422.42	9.24	-75.16
CC[N@H+]1CCCC1CN(CC1=CC=C(O)C=C1)C(=O)CN1C=C(C(=O)[O-])C=N1	REAL300004347653	1	54	0.0	-84.40	422.42	9.24	-75.16
CC[N@@H+]1CCCC1CN(CC1=CC=C(O)C=C1)C(=O)C1=CC=C(C=CC(=O)[O-])O1	REAL300004347654	0	55	0.0	-64.42	428.37	10.73	-53.69
CC[N@H+]1CCCC1CN(CC1=CC=C(O)C=C1)C(=O)C1=CC=C(C=CC(=O)[O-])O1	REAL300004347654	1	55	0.0	-64.42	428.37	10.73	-53.69
CC[N@@H+]1CCCC1CN(CC1=CC=C(O)C=C1)C(=O)CCSCC(=O)[O-]	REAL300004347655	0	54	0.0	-69.42	425.22	10.34	-59.08
CC[N@H+]1CCCC1CN(CC1=CC=C(O)C=C1)C(=O)CCSCC(=O)[O-]	REAL300004347655	1	54	0.0	-69.42	425.22	10.34	-59.08
CC[N@@H+]1CCCC1CN(CC1=CC=C(O)C=C1)C(=O)C1=CC=C(C(=O)[O-])C=N1	REAL300004347656	0	53	0.0	-52.21	406.57	10.08	-42.13
CC[N@H+]1CCCC1CN(CC1=CC=C(O)C=C1)C(=O)C1=CC=C(C(=O)[O-])C=N1	REAL300004347656	1	53	0.0	-52.21	406.57	10.08	-42.13
CC[N@@H+]1CCCC1CN(CC1=CC=C(O)C=C1)C(=O)COCC(=O)[O-]	REAL300004347657	0	51	0.0	-89.18	383.67	7.44	-81.74
CC[N@H+]1CCCC1CN(CC1=CC=C(O)C=C1)C(=O)COCC(=O)[O-]	REAL300004347657	1	51	0.0	-89.18	383.67	7.44	-81.74
CC[N@@H+]1CCCC1CN(CC1=CC=C(O)C=C1)C(=O)C1=CC(C(=O)[O-])=NN1C	REAL300004347658	0	54	0.0	-69.56	413.22	7.69	-61.87
CC[N@H+]1CCCC1CN(CC1=CC=C(O)C=C1)C(=O)C1=CC(C(=O)[O-])=NN1C	REAL300004347658	1	54	0.0	-69.56	413.22	7.69	-61.87
CC[N@@H+]1CCCC1CN(CC1=CC=C(O)C=C1)C(=O)[C@H]1C[C@@H](C)[C@H](C(=O)[O-])O1	REAL300004347659	0	58	0.0	-67.94	436.50	10.60	-57.34
CC[N@H+]1CCCC1CN(CC1=CC=C(O)C=C1)C(=O)[C@H]1C[C@@H](C)[C@H](C(=O)[O-])O1	REAL300004347659	1	58	0.0	-67.94	436.50	10.60	-57.34
CC[N@@H+]1CCCC1CN(CC1=CC=C(O)C=C1)C(=O)C1=CC=C(CC(=O)[O-])C=C1	REAL300004347660	0	57	0.0	-58.68	429.93	11.10	-47.58
CC[N@H+]1CCCC1CN(CC1=CC=C(O)C=C1)C(=O)C1=CC=C(CC(=O)[O-])C=C1	REAL300004347660	1	57	0.0	-58.68	429.93	11.10	-47.58
CC[N@@H+]1CCCC1CN(CC1=CC=C(O)C=C1)C(=O)C=CC1=CC(C(=O)[O-])=CO1	REAL300004347661	0	55	0.0	-82.06	424.91	9.05	-73.01
CC[N@H+]1CCCC1CN(CC1=CC=C(O)C=C1)C(=O)C=CC1=CC(C(=O)[O-])=CO1	REAL300004347661	1	55	0.0	-82.06	424.91	9.05	-73.01
CC[N@@H+]1CCCC1CN(CC1=CC=C(O)C=C1)C(=O)C=CC1=CC=C(C(=O)[O-])O1	REAL300004347662	0	55	0.0	-67.91	426.37	9.40	-58.51
CC[N@H+]1CCCC1CN(CC1=CC=C(O)C=C1)C(=O)C=CC1=CC=C(C(=O)[O-])O1	REAL300004347662	1	55	0.0	-67.91	426.37	9.40	-58.51
CC[N@@H+]1CCCC1CN(CC1=CC=C(O)C=C1)C(=O)[C@H]1CC[C@@H](C(=O)[O-])C1	REAL300004347663	0	57	0.0	-87.32	417.38	9.95	-77.37
CC[N@H+]1CCCC1CN(CC1=CC=C(O)C=C1)C(=O)[C@H]1CC[C@@H](C(=O)[O-])C1	REAL300004347663	1	57	0.0	-87.32	417.38	9.95	-77.37
CC[N@@H+]1CCCC1CN(CC1=CC=C(O)C=C1)C(=O)C1=CC=C(C)C(C(=O)[O-])=C1	REAL300004347664	0	57	0.0	-65.04	425.56	11.04	-54.00
CC[N@H+]1CCCC1CN(CC1=CC=C(O)C=C1)C(=O)C1=CC=C(C)C(C(=O)[O-])=C1	REAL300004347664	1	57	0.0	-65.04	425.56	11.04	-54.00
CC[N@@H+]1CCCC1CN(CC1=CC=C(O)C=C1)C(=O)C1=CN=CC(C(=O)[O-])=C1	REAL300004347665	0	53	0.0	-83.61	400.87	7.54	-76.07
CC[N@H+]1CCCC1CN(CC1=CC=C(O)C=C1)C(=O)C1=CN=CC(C(=O)[O-])=C1	REAL300004347665	1	53	0.0	-83.61	400.87	7.54	-76.07
CC[N@@H+]1CCCC1CN(CC1=CC=C(O)C=C1)C(=O)C1=CC(C(=O)[O-])=CN=C1C	REAL300004347666	0	56	0.0	-59.77	424.50	9.24	-50.53
CC[N@H+]1CCCC1CN(CC1=CC=C(O)C=C1)C(=O)C1=CC(C(=O)[O-])=CN=C1C	REAL300004347666	1	56	0.0	-59.77	424.50	9.24	-50.53
CC[N@@H+]1CCCC1CN(CC1=CC=C(O)C=C1)C(=O)CN1C=CC(C(=O)[O-])=N1	REAL300004347667	0	54	0.0	-106.96	419.34	7.99	-98.97
CC[N@H+]1CCCC1CN(CC1=CC=C(O)C=C1)C(=O)CN1C=CC(C(=O)[O-])=N1	REAL300004347667	1	54	0.0	-106.96	419.34	7.99	-98.97
CC[N@@H+]1CCCC1CN(CC1=CC=C(O)C=C1)C(=O)[C@H]1CC[C@H]1C(=O)[O-]	REAL300004347668	0	54	0.0	-68.91	398.99	9.60	-59.31
CC[N@H+]1CCCC1CN(CC1=CC=C(O)C=C1)C(=O)[C@H]1CC[C@H]1C(=O)[O-]	REAL300004347668	1	54	0.0	-68.91	398.99	9.60	-59.31
CC[N@@H+]1CCCC1CN(CC1=CC=C(O)C=C1)C(=O)[C@H]1CC[C@H]1C(=O)[O-]	REAL300004347669	0	54	0.0	-68.91	398.99	9.60	-59.31
CC[N@H+]1CCCC1CN(CC1=CC=C(O)C=C1)C(=O)[C@H]1CC[C@H]1C(=O)[O-]	REAL300004347669	1	54	0.0	-68.91	398.99	9.60	-59.31
CC[N@@H+]1CCCC1CN(CC1=CC=C(O)C=C1)C(=O)[C@H]1C[C@H]1C(=O)[O-]	REAL300004347670	0	51	0.0	-71.17	385.52	9.07	-62.10
CC[N@H+]1CCCC1CN(CC1=CC=C(O)C=C1)C(=O)[C@H]1C[C@H]1C(=O)[O-]	REAL300004347670	1	51	0.0	-71.17	385.52	9.07	-62.10
CC[N@@H+]1CCCC1CN(CC1=CC=C(O)C=C1)C(=O)C1=C(C)C=C(C(=O)[O-])O1	REAL300004347671	0	54	0.0	-47.02	414.33	8.99	-38.03
CC[N@H+]1CCCC1CN(CC1=CC=C(O)C=C1)C(=O)C1=C(C)C=C(C(=O)[O-])O1	REAL300004347671	1	54	0.0	-47.02	414.33	8.99	-38.03
CCC(C(=O)[O-])C(=O)N(CC1=CC=C(O)C=C1)CC1CCC[N@@H+]1CC	REAL300004347672	0	53	0.0	-71.72	396.22	8.79	-62.93
CCC(C(=O)[O-])C(=O)N(CC1=CC=C(O)C=C1)CC1CCC[N@H+]1CC	REAL300004347672	1	53	0.0	-71.72	396.22	8.79	-62.93
CC[N@@H+]1CCCC1CN(CC1=CC=C(O)C=C1)C(=O)C(C(=O)[O-])C(C)C	REAL300004347673	0	56	0.0	-58.38	402.41	10.32	-48.06
CC[N@H+]1CCCC1CN(CC1=CC=C(O)C=C1)C(=O)C(C(=O)[O-])C(C)C	REAL300004347673	1	56	0.0	-58.38	402.41	10.32	-48.06
CC[N@@H+]1CCCC1CN(CC1=CC=C(O)C=C1)C(=O)[C@H]1CCCC[C@H]1C(=O)[O-]	REAL300004347674	0	60	0.0	-63.58	426.67	10.02	-53.56
CC[N@H+]1CCCC1CN(CC1=CC=C(O)C=C1)C(=O)[C@H]1CCCC[C@H]1C(=O)[O-]	REAL300004347674	1	60	0.0	-63.58	426.67	10.02	-53.56
CC[N@@H+]1CCCC1CN(CC1=CC=C(O)C=C1)C(=O)[C@@H]1C[C@H]1C(=O)[O-]	REAL300004347675	0	51	0.0	-73.87	387.57	8.35	-65.52
CC[N@H+]1CCCC1CN(CC1=CC=C(O)C=C1)C(=O)[C@@H]1C[C@H]1C(=O)[O-]	REAL300004347675	1	51	0.0	-73.87	387.57	8.35	-65.52
CC[N@@H+]1CCCC1CN(CC1=CC=C(O)C=C1)C(=O)C1CC2(CC2C(=O)[O-])C1	REAL300004347676	0	58	0.0	-60.51	434.65	10.12	-50.39
CC[N@H+]1CCCC1CN(CC1=CC=C(O)C=C1)C(=O)C1CC2(CC2C(=O)[O-])C1	REAL300004347676	1	58	0.0	-60.51	434.65	10.12	-50.39
CC[N@@H+]1CCCC1CN(CC1=CC=C(O)C=C1)C(=O)[C@H]1C[C@@H](C(=O)[O-])C1	REAL300004347677	0	54	0.0	-80.11	403.74	9.91	-70.20
CC[N@H+]1CCCC1CN(CC1=CC=C(O)C=C1)C(=O)[C@H]1C[C@@H](C(=O)[O-])C1	REAL300004347677	1	54	0.0	-80.11	403.74	9.91	-70.20
CC[N@@H+]1CCCC1CN(CC1=CC=C(O)C=C1)C(=O)[C@H]1C[C@]1(C(=O)[O-])C(C)C	REAL300004347678	0	60	0.0	-59.06	425.25	11.08	-47.98
CC[N@H+]1CCCC1CN(CC1=CC=C(O)C=C1)C(=O)[C@H]1C[C@]1(C(=O)[O-])C(C)C	REAL300004347678	1	60	0.0	-59.06	425.25	11.08	-47.98
CC[N@@H+]1CCCC1CN(CC1=CC=C(O)C=C1)C(=O)C1=CC(C(=O)[O-])=CC=C1C	REAL300004347679	0	57	0.0	-57.21	427.99	11.11	-46.10
CC[N@H+]1CCCC1CN(CC1=CC=C(O)C=C1)C(=O)C1=CC(C(=O)[O-])=CC=C1C	REAL300004347679	1	57	0.0	-57.21	427.99	11.11	-46.10
CC[N@@H+]1CCCC1CN(CC1=CC=C(O)C=C1)C(=O)C1CC(C)(C(=O)[O-])C1	REAL300004347680	0	57	0.0	-74.39	415.51	10.15	-64.24
CC[N@H+]1CCCC1CN(CC1=CC=C(O)C=C1)C(=O)C1CC(C)(C(=O)[O-])C1	REAL300004347680	1	57	0.0	-74.39	415.51	10.15	-64.24
CC[N@@H+]1CCCC1CN(CC1=CC=C(O)C=C1)C(=O)C1=CC(C(=O)[O-])=NN1	REAL300004347681	0	51	0.0	-81.61	389.07	6.54	-75.07
CC[N@H+]1CCCC1CN(CC1=CC=C(O)C=C1)C(=O)C1=CC(C(=O)[O-])=NN1	REAL300004347681	1	51	0.0	-81.61	389.07	6.54	-75.07
CC[N@@H+]1CCCC1CN(CC1=CC=C(O)C=C1)C(=O)C1=CN=CC(C(=O)[O-])=C1C	REAL300004347682	0	56	0.0	-63.49	416.87	9.12	-54.37
CC[N@H+]1CCCC1CN(CC1=CC=C(O)C=C1)C(=O)C1=CN=CC(C(=O)[O-])=C1C	REAL300004347682	1	56	0.0	-63.49	416.87	9.12	-54.37
CCCC(C(=O)[O-])C(=O)N(CC1=CC=C(O)C=C1)CC1CCC[N@@H+]1CC	REAL300004347683	0	56	0.0	-66.29	419.27	8.97	-57.32
CCCC(C(=O)[O-])C(=O)N(CC1=CC=C(O)C=C1)CC1CCC[N@H+]1CC	REAL300004347683	1	56	0.0	-66.29	419.27	8.97	-57.32
CC[N@@H+]1CCCC1CN(CC1=CC=C(O)C=C1)C(=O)C1=CC=C(C(=O)[O-])C=C1C	REAL300004347684	0	57	0.0	-69.99	433.51	10.10	-59.89
CC[N@H+]1CCCC1CN(CC1=CC=C(O)C=C1)C(=O)C1=CC=C(C(=O)[O-])C=C1C	REAL300004347684	1	57	0.0	-69.99	433.51	10.10	-59.89
CC[N@@H+]1CCCC1CN(CC1=CC=C(O)C=C1)C(=O)C1=CC=C(C(=O)[O-])N1C	REAL300004347685	0	55	0.0	-66.57	402.99	9.86	-56.71
CC[N@H+]1CCCC1CN(CC1=CC=C(O)C=C1)C(=O)C1=CC=C(C(=O)[O-])N1C	REAL300004347685	1	55	0.0	-66.57	402.99	9.86	-56.71
CC[N@@H+]1CCCC1CN(CC1=CC=C(O)C=C1)C(=O)CC1(CC(=O)[O-])CC1	REAL300004347686	0	57	0.0	-70.94	419.78	9.44	-61.50
CC[N@H+]1CCCC1CN(CC1=CC=C(O)C=C1)C(=O)CC1(CC(=O)[O-])CC1	REAL300004347686	1	57	0.0	-70.94	419.78	9.44	-61.50
CC[N@@H+]1CCCC1CN(CC1=CC=C(O)C=C1)C(=O)C1=CSC(C(=O)[O-])=N1	REAL300004347687	0	50	0.0	-37.84	391.61	7.80	-30.04
CC[N@H+]1CCCC1CN(CC1=CC=C(O)C=C1)C(=O)C1=CSC(C(=O)[O-])=N1	REAL300004347687	1	50	0.0	-37.84	391.61	7.80	-30.04
CC[N@@H+]1CCCC1CN(CC1=CC=C(O)C=C1)C(=O)C(OC)C(=O)[O-]	REAL300004347688	0	51	0.0	-53.33	379.57	7.94	-45.39
CC[N@H+]1CCCC1CN(CC1=CC=C(O)C=C1)C(=O)C(OC)C(=O)[O-]	REAL300004347688	1	51	0.0	-53.33	379.57	7.94	-45.39
CC[N@@H+]1CCCC1CN(CC1=CC=C(O)C=C1)C(=O)[C@@]1(C)C[C@H]1C(=O)[O-]	REAL300004347689	0	54	0.0	-77.26	385.44	8.79	-68.47
CC[N@H+]1CCCC1CN(CC1=CC=C(O)C=C1)C(=O)[C@@]1(C)C[C@H]1C(=O)[O-]	REAL300004347689	1	54	0.0	-77.26	385.44	8.79	-68.47
CC[N@@H+]1CCCC1CN(CC1=CC=C(O)C=C1)C(=O)C(C)C(=O)[O-]	REAL300004347690	0	50	0.0	-44.24	345.06	7.08	-37.16
CC[N@H+]1CCCC1CN(CC1=CC=C(O)C=C1)C(=O)C(C)C(=O)[O-]	REAL300004347690	1	50	0.0	-44.24	345.06	7.08	-37.16
CC[N@@H+]1CCCC1CN(CC1=CC=C(O)C=C1)C(=O)C1=CC=CC(C(=O)[O-])=C1C	REAL300004347691	0	57	0.0	-68.07	421.33	11.01	-57.06
CC[N@H+]1CCCC1CN(CC1=CC=C(O)C=C1)C(=O)C1=CC=CC(C(=O)[O-])=C1C	REAL300004347691	1	57	0.0	-68.07	421.33	11.01	-57.06
CC[N@@H+]1CCCC1CN(CC1=CC=C(O)C=C1)C(=O)C1=CC(C(=O)[O-])=CS1	REAL300004347692	0	51	0.0	-79.63	395.20	9.61	-70.02
CC[N@H+]1CCCC1CN(CC1=CC=C(O)C=C1)C(=O)C1=CC(C(=O)[O-])=CS1	REAL300004347692	1	51	0.0	-79.63	395.20	9.61	-70.02
CC[N@@H+]1CCCC1CN(CC1=CC=C(O)C=C1)C(=O)[C@@]1(C(C)C)C[C@H]1C(=O)[O-]	REAL300004347693	0	60	0.0	-42.44	411.64	10.06	-32.38
CC[N@H+]1CCCC1CN(CC1=CC=C(O)C=C1)C(=O)[C@@]1(C(C)C)C[C@H]1C(=O)[O-]	REAL300004347693	1	60	0.0	-42.44	411.64	10.06	-32.38
CC[N@@H+]1CCCC1CN(CC1=CC=C(O)C=C1)C(=O)[C@H]1[C@@H](C(=O)[O-])C1(C)C	REAL300004347694	0	57	0.0	-57.21	412.88	10.01	-47.20
CC[N@H+]1CCCC1CN(CC1=CC=C(O)C=C1)C(=O)[C@H]1[C@@H](C(=O)[O-])C1(C)C	REAL300004347694	1	57	0.0	-57.21	412.88	10.01	-47.20
O=C([O-])COC1=CC=CC(C(=O)N2CCC[N@@H+](C3CC3)CC2)=C1	REAL300004347695	0	45	0.0	-63.97	345.16	9.70	-54.27
CC(SC1=CC=CC=C1C(=O)N1CCC[N@@H+](C2CC2)CC1)C(=O)[O-]	REAL300004347696	0	48	0.0	-86.73	366.69	11.12	-75.61
CCOC1=CC(C(=O)N2CCC[N@@H+](C3CC3)CC2)=CC=C1OCC(=O)[O-]	REAL300004347697	0	52	0.0	-76.69	396.21	10.40	-66.29
O=C([O-])C1=CC=C(CCC(=O)N2CCC[N@@H+](C3CC3)CC2)C=C1	REAL300004347698	0	47	0.0	-75.28	361.53	11.32	-63.96
O=C([O-])C1=CC=C(CCC(=O)N2CCC[N@H+](C3CC3)CC2)C=C1	REAL300004347698	1	47	0.0	-75.28	361.53	11.32	-63.96
O=C([O-])C1=CC=C(C=CC(=O)N2CCC[N@@H+](C3CC3)CC2)C=C1	REAL300004347699	0	45	0.0	-77.93	349.18	11.02	-66.91
O=C([O-])C1=CC=C(C=CC(=O)N2CCC[N@H+](C3CC3)CC2)C=C1	REAL300004347699	1	45	0.0	-77.93	349.18	11.02	-66.91
O=C([O-])C1=CC=C(S(=O)(=O)NCC(=O)N2CCC[N@@H+](C3CC3)CC2)C=C1	REAL300004347700	0	49	0.0	-71.89	393.40	6.14	-65.75
O=C([O-])C1=CC=C(S(=O)(=O)NCC(=O)N2CCC[N@H+](C3CC3)CC2)C=C1	REAL300004347700	1	49	0.0	-71.89	393.40	6.14	-65.75
O=C([O-])C1=CC(C(=O)N2CCC[N@@H+](C3CC3)CC2)=CC([N+](=O)[O-])=C1	REAL300004347701	0	43	0.0	-69.44	342.27	10.09	-59.35
O=C([O-])C1=CC(C(=O)N2CCC[N@@H+](C3CC3)CC2)=CC([N+](=O)[O-])=C1	REAL300004347702	0	43	0.0	-69.44	342.27	10.09	-59.35
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C[NH+](C)CCC1=CC=C(NC(=O)C2=CC(C(=O)[O-])=NN2C2=CC=CC=C2)C=C1	REAL300004347782	0	50	0.0	-82.53	407.71	10.86	-71.67
C[NH+](C)CCC1=CC=C(NC(=O)C2=CC=C(C(=O)[O-])O2)C=C1	REAL300004347783	0	40	0.0	-71.48	336.13	8.23	-63.25
C[NH+](C)CCC1=CC=C(NC(=O)CCC2=CC=CC=C2C(=O)[O-])C=C1	REAL300004347784	0	49	0.0	-79.28	387.38	11.03	-68.25
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C[NH+](C)CCC1=CC=C(NC(=O)C2CCCC(C(=O)[O-])C2)C=C1	REAL300004347787	0	49	0.0	-85.18	368.86	9.87	-75.31
C[NH+](C)CCC1=CC=C(NC(=O)C2=CC=C(C(=O)[O-])N=C2)C=C1	REAL300004347788	0	42	0.0	-78.63	345.86	8.04	-70.59
C[NH+](C)CCC1=CC=C(NC(=O)C2=CC=C(C(=O)[O-])C=N2)C=C1	REAL300004347789	0	42	0.0	-71.17	347.38	8.09	-63.08
C[NH+](C)CCC1=CC=C(NC(=O)CC(C)(C)CC(=O)[O-])C=C1	REAL300004347790	0	48	0.0	-75.31	358.87	9.25	-66.06
C[NH+](C)CCC1=CC=C(NC(=O)C2=CC=C(C(=O)[O-])C=C2F)C=C1	REAL300004347791	0	43	0.0	-76.88	354.51	9.88	-67.00
C[NH+](C)CCC1=CC=C(NC(=O)C2=CN=C(C(=O)[O-])C=N2)C=C1	REAL300004347792	0	41	0.0	-72.69	342.96	6.23	-66.46
C[NH+](C)CCC1=CC=C(NC(=O)[C@H]2CC[C@H](C(=O)[O-])CC2)C=C1	REAL300004347793	0	49	0.0	-77.14	374.32	10.01	-67.13
C[NH+](C)CCC1=CC=C(NC(=O)C2CCC(C(=O)[O-])CC2)C=C1	REAL300004347794	0	49	0.0	-77.85	376.08	10.05	-67.80
C[NH+](C)CCC1=CC=C(NC(=O)CC2=CC=C(C(=O)[O-])C=C2)C=C1	REAL300004347795	0	46	0.0	-86.92	374.38	10.51	-76.41
C[NH+](C)CCC1=CC=C(NC(=O)CN2C=C(C(=O)[O-])N=N2)C=C1	REAL300004347796	0	42	0.0	-89.28	351.53	6.50	-82.78
CC1=NC(C(=O)NC2=CC=C(CC[NH+](C)C)C=C2)=CC=C1C(=O)[O-]	REAL300004347797	0	45	0.0	-70.94	363.41	8.61	-62.33
C[NH+](C)CCC1=CC=C(NC(=O)C2=CC(Br)=CC(C(=O)[O-])=C2)C=C1	REAL300004347798	0	43	0.0	-79.71	371.28	10.41	-69.30
C[NH+](C)CCC1=CC=C(NC(=O)C2=CC=C(C(=O)[O-])C=C2)C=C1	REAL300004347799	0	43	0.0	-78.05	349.74	9.83	-68.22
C[NH+](C)CCC1=CC=C(NC(=O)[C@H]2CC[C@@H](C(=O)[O-])C2)C=C1	REAL300004347800	0	46	0.0	-83.93	357.69	9.41	-74.52
C[NH+](C)CCC1=CC=C(NC(=O)C2=CC=CC(CC(=O)[O-])=C2)C=C1	REAL300004347801	0	46	0.0	-81.70	372.18	10.57	-71.13
C[NH+](C)CCC1=CC=C(NC(=O)C2=CC=CC=C2C2=CC=CC=C2C(=O)[O-])C=C1	REAL300004347802	0	53	0.0	-82.06	415.80	13.15	-68.91
C[NH+](C)CCC1=CC=C(NC(=O)C2=C(CC(=O)[O-])OC=C2)C=C1	REAL300004347803	0	43	0.0	-83.54	352.47	8.74	-74.80
CC1=COC(CC(=O)[O-])=C1C(=O)NC1=CC=C(CC[NH+](C)C)C=C1	REAL300004347804	0	46	0.0	-72.51	379.00	9.36	-63.15
C[NH+](C)CCC1=CC=C(NC(=O)C2=CC(C(=O)[O-])=CC=N2)C=C1	REAL300004347805	0	42	0.0	-77.45	347.30	8.10	-69.35
C[NH+](C)CCC1=CC=C(NC(=O)C23CC(C(=O)[O-])(C2)C3)C=C1	REAL300004347806	0	44	0.0	-76.96	353.42	9.38	-67.58
C[NH+](C)CCC1=CC=C(NC(=O)CC2CCC(C(=O)[O-])CC2)C=C1	REAL300004347807	0	52	0.0	-82.52	394.81	10.74	-71.78
C[NH+](C)CCC1=CC=C(NC(=O)C23CCC(C(=O)[O-])(CC2)C3)C=C1	REAL300004347808	0	50	0.0	-75.84	383.34	10.21	-65.63
C[NH+](C)CCC1=CC=C(NC(=O)C23CCC(C(=O)[O-])(CC2)CC3)C=C1	REAL300004347809	0	53	0.0	-78.88	393.32	10.72	-68.16
C[NH+](C)CCC1=CC=C(NC(=O)CC(C)(C)CC(=O)[O-])C=C1	REAL300004347810	0	48	0.0	-75.31	358.87	9.25	-66.06
C[NH+](C)CCC1=CC=C(NC(=O)C2=CC=NC3=C(C(=O)[O-])C=NN32)C=C1	REAL300004347811	0	45	0.0	-84.48	371.85	9.11	-75.37
C[NH+](C)CCC1=CC=C(NC(=O)C2=C(CC(=O)[O-])C3=CC=CC=C3N2)C=C1	REAL300004347812	0	50	0.0	-88.20	401.86	10.55	-77.65
C[NH+](C)CCC1=CC=C(NC(=O)C2=NOC(C(=O)[O-])=C2)C=C1	REAL300004347813	0	39	0.0	-69.23	330.85	7.38	-61.85
C[NH+](C)CCC1=CC=C(NC(=O)C2(C(=O)[O-])CCCC2)C=C1	REAL300004347814	0	46	0.0	-71.75	354.17	9.42	-62.33
C[NH+](C)CCC1=CC=C(NC(=O)CC2CCCC3=CC=C(C(=O)[O-])C=C32)C=C1	REAL300004347815	0	56	0.0	-79.19	428.82	12.71	-66.48
CC1=C(C(=O)NC2=CC=C(CC[NH+](C)C)C=C2)C=C(C(=O)[O-])O1	REAL300004347816	0	43	0.0	-74.57	353.13	8.98	-65.59
CC1=C(C(=O)[O-])OC(C(=O)NC2=CC=C(CC[NH+](C)C)C=C2)=C1	REAL300004347817	0	43	0.0	-72.10	354.05	8.81	-63.29
C[NH+](C)CCC1=CC=C(NC(=O)CN2C=C(C(=O)[O-])C=N2)C=C1	REAL300004347818	0	43	0.0	-85.97	356.72	7.97	-78.00
C[NH+](C)CCC1=CC=C(NC(=O)C2=CC=C(C=CC(=O)[O-])O2)C=C1	REAL300004347819	0	44	0.0	-74.55	369.25	9.41	-65.14
C[NH+](C)CCC1=CC=C(NC(=O)C2(C(=O)[O-])CC3(CCC3)C2)C=C1	REAL300004347820	0	50	0.0	-69.33	380.60	10.47	-58.86
C[NH+](C)CCC1=CC=C(NC(=O)C2=CC=C(OCC(=O)[O-])C=C2)C=C1	REAL300004347821	0	47	0.0	-77.64	380.75	10.11	-67.53
C[NH+](C)CCC1=CC=C(NC(=O)C2CC(C(=O)[O-])=NN2C2=CC=CC=C2)C=C1	REAL300004347822	0	52	0.0	-86.21	417.89	10.40	-75.81
C[NH+](C)CCC1=CC=C(NC(=O)CCSCC(=O)[O-])C=C1	REAL300004347823	0	43	0.0	-74.87	359.55	9.02	-65.85
C[NH+](C)CCC1=CC=C(NC(=O)C2=CC=C(C(=O)[O-])C=N2)C=C1	REAL300004347824	0	42	0.0	-71.17	347.38	8.09	-63.08
CN1N=C(C(=O)[O-])C=C1C(=O)NC1=CC=C(CC[NH+](C)C)C=C1	REAL300004347825	0	43	0.0	-78.25	351.48	7.52	-70.73
C[C@@H]1C[C@H](C(=O)NC2=CC=C(CC[NH+](C)C)C=C2)O[C@H]1C(=O)[O-]	REAL300004347826	0	47	0.0	-83.81	371.99	9.24	-74.57
C[NH+](C)CCC1=CC=C(NC(=O)C(C)(C)CCC(=O)[O-])C=C1	REAL300004347827	0	48	0.0	-80.39	367.71	9.36	-71.03
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C[NH+](C)CCC1=CC=C(NC(=O)C2=CC=C(C=CC(=O)[O-])C=C2)C=C1	REAL300004347829	0	47	0.0	-79.35	381.82	11.11	-68.24
C[NH+](C)CCC1=CC=C(NC(=O)C=CC2=CC(C(=O)[O-])=CO2)C=C1	REAL300004347830	0	44	0.0	-78.32	368.76	9.29	-69.03
C[NH+](C)CCC1=CC=C(NC(=O)C2=CC=CC=C2CCC(=O)[O-])C=C1	REAL300004347831	0	49	0.0	-80.23	384.66	11.30	-68.93
C[NH+](C)CCC1=CC=C(NC(=O)COCC2=C(C(=O)[O-])N=CO2)C=C1	REAL300004347832	0	46	0.0	-88.77	382.50	5.48	-83.29
C[NH+](C)CCC1=CC=C(NC(=O)C=CC2=CC=C(C(=O)[O-])O2)C=C1	REAL300004347833	0	44	0.0	-76.99	370.33	9.64	-67.35
C[NH+](C)CCC1=CC=C(NC(=O)[C@H]2CC[C@@H](C(=O)[O-])C2)C=C1	REAL300004347834	0	46	0.0	-83.93	357.69	9.41	-74.52
CC1=CC=C(C(=O)NC2=CC=C(CC[NH+](C)C)C=C2)C=C1C(=O)[O-]	REAL300004347835	0	46	0.0	-86.03	365.49	10.34	-75.69
C[NH+](C)CCC1=CC=C(NC(=O)C2=CN=CC(C(=O)[O-])=C2)C=C1	REAL300004347836	0	42	0.0	-79.08	344.87	8.03	-71.05
CC1=NC=C(C(=O)[O-])C=C1C(=O)NC1=CC=C(CC[NH+](C)C)C=C1	REAL300004347837	0	45	0.0	-69.81	361.47	8.68	-61.13
C[NH+](C)CCC1=CC=C(NC(=O)CN2C=CC(C(=O)[O-])=N2)C=C1	REAL300004347838	0	43	0.0	-96.72	355.80	8.00	-88.72
C[NH+](C)CCC1=CC=C(NC(=O)CCCN2C=CC(C(=O)[O-])=N2)C=C1	REAL300004347839	0	49	0.0	-96.08	399.40	9.36	-86.72
C[NH+](C)CCC1=CC=C(NC(=O)[C@H]2CC[C@@H](CCC(=O)[O-])O2)C=C1	REAL300004347840	0	50	0.0	-85.43	393.84	9.68	-75.75
C[NH+](C)CCC1=CC=C(NC(=O)CC[C@@H]2C[C@H](C(=O)[O-])CO2)C=C1	REAL300004347841	0	50	0.0	-78.45	392.51	8.61	-69.84
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O=C([O-])C1=NC(C(=O)NC2=CC=CC=C2C[NH+]2CCC(O)CC2)=CS1	REAL300004348759	0	44	0.0	-54.99	360.17	5.28	-49.71
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C[C@]1(C(=O)NC2=CC=CC=C2C[NH+]2CCC(O)CC2)C[C@H]1C(=O)[O-]	REAL300004348761	0	48	0.0	-88.12	363.38	6.95	-81.17
CC1=C(C(=O)NC2=CC=CC=C2C[NH+]2CCC(O)CC2)C=C(C(=O)[O-])S1	REAL300004348762	0	48	0.0	-62.75	384.94	7.78	-54.97
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O=C([O-])C1=CC=C(/C=C/C(=O)NC2=CC=CC=C2C[NH+]2CCC(O)CC2)C=C1	REAL300004348765	0	52	0.0	-85.24	410.20	9.11	-76.13
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CC1=C(C(=O)[O-])C=CC=C1C(=O)NC1=CC=CC=C1C[NH+]1CCC(O)CC1	REAL300004348769	0	51	0.0	-88.06	380.76	8.70	-79.36
O=C([O-])C1=CC=C(C=CC(=O)NC2=CC=CC=C2C[NH+]2CCC(O)CC2)C=N1	REAL300004348770	0	51	0.0	-84.76	401.02	7.56	-77.20
O=C([O-])C1=CSC(C(=O)NC2=CC=CC=C2C[NH+]2CCC(O)CC2)=C1	REAL300004348771	0	45	0.0	-85.11	368.92	6.93	-78.18
O=C([O-])[C@H]1[C@@H]2CC[C@@H](O2)[C@H]1C(=O)NC1=CC=CC=C1C[NH+]1CCC(O)CC1	REAL300004348772	0	53	0.0	-64.21	395.20	5.93	-58.28
CC(C)[C@]1(C(=O)NC2=CC=CC=C2C[NH+]2CCC(O)CC2)C[C@H]1C(=O)[O-]	REAL300004348773	0	54	0.0	-66.14	389.87	8.75	-57.39
CC1=CC(C(=O)[O-])=CC=C1CC(=O)NC1=CC=CC=C1C[NH+]1CCC(O)CC1	REAL300004348774	0	54	0.0	-97.79	412.12	9.28	-88.51
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COC1=CC=CC=C1N1CCC(CNC(=O)C[N@H+]2CCCC(C(=O)[O-])C2)C1	REAL300004348856	1	56	0.0	-52.68	423.46	7.41	-45.27
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O=C([O-])C1=CC=CC(C(=O)NCCCN2CCN(C3=CC=[NH+]C=C3)CC2)=C1	REAL300004349051	1	51	0.0	-84.83	400.86	5.45	-79.38
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O=C([O-])C1=CC=C(C(=O)NCCCN2CCN(C3=CC=[NH+]C=C3)CC2)O1	REAL300004349057	1	48	0.0	-64.93	387.29	3.86	-61.07
O=C([O-])C1=CC=CC=C1CCC(=O)NCCCN1CCN(C2=CC=[NH+]C=C2)CC1	REAL300004349058	1	57	0.0	-76.67	438.38	6.68	-69.99
O=C([O-])C1=CC(CC(=O)NCCCN2CCN(C3=CC=[NH+]C=C3)CC2)=CC=C1	REAL300004349059	1	54	0.0	-85.16	425.53	6.13	-79.03
O=C([O-])C1(C(=O)NCCCN2CCN(C3=CC=[NH+]C=C3)CC2)CC1	REAL300004349060	1	48	0.0	-61.84	372.01	4.10	-57.74
O=C([O-])C1(C(=O)NCCCN2CCN(C3=CC=[NH+]C=C3)CC2)CC1	REAL300004349061	1	48	0.0	-61.84	372.01	4.10	-57.74
O=C([O-])C1CCCC(C(=O)NCCCN2CCN(C3=CC=[NH+]C=C3)CC2)C1	REAL300004349062	1	57	0.0	-83.23	426.98	5.70	-77.53
O=C([O-])C1=CC=C(C(=O)NCCCN2CCN(C3=CC=[NH+]C=C3)CC2)C=N1	REAL300004349063	1	50	0.0	-73.84	396.73	3.67	-70.17
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CC(C)(CC(=O)[O-])CC(=O)NCCCN1CCN(C2=CC=[NH+]C=C2)CC1	REAL300004349065	1	56	0.0	-74.75	410.01	4.88	-69.87
O=C([O-])C1=CC=C(C(=O)NCCCN2CCN(C3=CC=[NH+]C=C3)CC2)C(F)=C1	REAL300004349066	1	51	0.0	-74.12	405.38	5.53	-68.59
O=C([O-])C1=CN=C(C(=O)NCCCN2CCN(C3=CC=[NH+]C=C3)CC2)C=N1	REAL300004349067	1	49	0.0	-67.75	393.84	1.86	-65.89
O=C([O-])[C@H]1CC[C@H](C(=O)NCCCN2CCN(C3=CC=[NH+]C=C3)CC2)CC1	REAL300004349068	1	57	0.0	-74.53	425.84	5.57	-68.96
O=C([O-])C1CCC(C(=O)NCCCN2CCN(C3=CC=[NH+]C=C3)CC2)CC1	REAL300004349069	1	57	0.0	-74.48	426.98	5.70	-68.78
O=C([O-])C1=CC=C(CC(=O)NCCCN2CCN(C3=CC=[NH+]C=C3)CC2)C=C1	REAL300004349070	1	54	0.0	-85.72	425.52	6.14	-79.58
O=C([O-])C1=CN(CC(=O)NCCCN2CCN(C3=CC=[NH+]C=C3)CC2)N=N1	REAL300004349071	1	50	0.0	-87.96	402.67	2.11	-85.85
CC1=NC(C(=O)NCCCN2CCN(C3=CC=[NH+]C=C3)CC2)=CC=C1C(=O)[O-]	REAL300004349072	1	53	0.0	-65.81	414.52	4.23	-61.58
O=C([O-])C1=CC=C(C(=O)NCCCN2CCN(C3=CC=[NH+]C=C3)CC2)C=C1	REAL300004349073	1	51	0.0	-73.85	400.85	5.47	-68.38
O=C([O-])[C@@H]1CC[C@H](C(=O)NCCCN2CCN(C3=CC=[NH+]C=C3)CC2)C1	REAL300004349074	1	54	0.0	-81.71	409.29	5.00	-76.71
O=C([O-])CC1=CC=CC(C(=O)NCCCN2CCN(C3=CC=[NH+]C=C3)CC2)=C1	REAL300004349075	1	54	0.0	-79.58	423.04	6.22	-73.36
O=C([O-])CC1=C(C(=O)NCCCN2CCN(C3=CC=[NH+]C=C3)CC2)C=CO1	REAL300004349076	1	51	0.0	-81.31	403.31	4.37	-76.94
CC1=COC(CC(=O)[O-])=C1C(=O)NCCCN1CCN(C2=CC=[NH+]C=C2)CC1	REAL300004349077	1	54	0.0	-79.94	430.15	5.00	-74.94
O=C([O-])C1=CC=NC(C(=O)NCCCN2CCN(C3=CC=[NH+]C=C3)CC2)=C1	REAL300004349078	1	50	0.0	-74.53	398.45	3.75	-70.78
O=C([O-])C12CC(C(=O)NCCCN3CCN(C4=CC=[NH+]C=C4)CC3)(C1)C2	REAL300004349079	1	52	0.0	-72.74	404.29	5.03	-67.71
O=C([O-])C1(C(=O)NCCCN2CCN(C3=CC=[NH+]C=C3)CC2)CCC1	REAL300004349080	1	51	0.0	-64.01	387.66	4.43	-59.58
CC(C)(C(=O)[O-])C(=O)NCCCN1CCN(C2=CC=[NH+]C=C2)CC1	REAL300004349081	1	50	0.0	-81.01	380.74	4.67	-76.34
O=C([O-])C1CCC(CC(=O)NCCCN2CCN(C3=CC=[NH+]C=C3)CC2)CC1	REAL300004349082	1	60	0.0	-81.37	445.66	6.39	-74.98
O=C([O-])C12CCC(C(=O)NCCCN3CCN(C4=CC=[NH+]C=C4)CC3)(CC1)C2	REAL300004349083	1	58	0.0	-82.05	434.70	5.84	-76.21
CC(C)(CC(=O)[O-])CC(=O)NCCCN1CCN(C2=CC=[NH+]C=C2)CC1	REAL300004349084	1	56	0.0	-74.75	410.01	4.88	-69.87
O=C([O-])CCCC(=O)NCCCN1CCN(C2=CC=[NH+]C=C2)CC1	REAL300004349085	1	50	0.0	-78.69	387.66	4.06	-74.63
CC(CC(=O)[O-])CC(=O)NCCCN1CCN(C2=CC=[NH+]C=C2)CC1	REAL300004349086	1	53	0.0	-77.33	400.26	4.51	-72.82
O=C([O-])C1=CC(C(=O)NCCCN2CCN(C3=CC=[NH+]C=C3)CC2)=NO1	REAL300004349087	1	47	0.0	-64.30	381.72	3.02	-61.28
O=C([O-])C1(C(=O)NCCCN2CCN(C3=CC=[NH+]C=C3)CC2)CCCC1	REAL300004349088	1	54	0.0	-66.14	405.01	5.12	-61.02
CC1=C(C(=O)NCCCN2CCN(C3=CC=[NH+]C=C3)CC2)C=C(C(=O)[O-])O1	REAL300004349089	1	51	0.0	-68.83	403.99	4.59	-64.24
CC1=C(C(=O)[O-])OC(C(=O)NCCCN2CCN(C3=CC=[NH+]C=C3)CC2)=C1	REAL300004349090	1	51	0.0	-65.52	405.21	4.44	-61.08
O=C([O-])C1=CN(CC(=O)NCCCN2CCN(C3=CC=[NH+]C=C3)CC2)N=C1	REAL300004349091	1	51	0.0	-84.25	407.60	3.60	-80.65
O=C([O-])C=CC1=CC=C(C(=O)NCCCN2CCN(C3=CC=[NH+]C=C3)CC2)O1	REAL300004349092	1	52	0.0	-67.68	420.41	5.04	-62.64
O=C([O-])C1(C(=O)NCCCN2CCN(C3=CC=[NH+]C=C3)CC2)CC2(CCC2)C1	REAL300004349093	1	58	0.0	-63.69	431.99	6.16	-57.53
O=C([O-])COC1=CC=C(C(=O)NCCCN2CCN(C3=CC=[NH+]C=C3)CC2)C=C1	REAL300004349094	1	55	0.0	-73.86	431.86	5.74	-68.12
O=C([O-])CSCCC(=O)NCCCN1CCN(C2=CC=[NH+]C=C2)CC1	REAL300004349095	1	51	0.0	-72.73	410.69	4.65	-68.08
O=C([O-])C1=CC=C(C(=O)NCCCN2CCN(C3=CC=[NH+]C=C3)CC2)N=C1	REAL300004349096	1	50	0.0	-65.87	398.26	3.73	-62.14
O=C([O-])COCC(=O)NCCCN1CCN(C2=CC=[NH+]C=C2)CC1	REAL300004349097	1	48	0.0	-81.12	379.79	3.31	-77.81
CN1N=C(C(=O)[O-])C=C1C(=O)NCCCN1CCN(C2=CC=[NH+]C=C2)CC1	REAL300004349098	1	51	0.0	-72.92	403.30	3.12	-69.80
C[C@@H]1C[C@H](C(=O)NCCCN2CCN(C3=CC=[NH+]C=C3)CC2)O[C@H]1C(=O)[O-]	REAL300004349099	1	55	0.0	-81.92	422.07	4.84	-77.08
CC(C)(CCC(=O)[O-])C(=O)NCCCN1CCN(C2=CC=[NH+]C=C2)CC1	REAL300004349100	1	56	0.0	-80.33	418.82	5.01	-75.32
O=C([O-])CC1=CC=C(C(=O)NCCCN2CCN(C3=CC=[NH+]C=C3)CC2)C=C1	REAL300004349101	1	54	0.0	-72.54	423.04	6.23	-66.31
O=C([O-])C=CC1=CC=C(C(=O)NCCCN2CCN(C3=CC=[NH+]C=C3)CC2)C=C1	REAL300004349102	1	55	0.0	-75.10	432.93	6.75	-68.35
O=C(C=CC1=CC(C(=O)[O-])=CO1)NCCCN1CCN(C2=CC=[NH+]C=C2)CC1	REAL300004349103	1	52	0.0	-75.21	419.93	4.90	-70.31
O=C([O-])CCC1=CC=CC=C1C(=O)NCCCN1CCN(C2=CC=[NH+]C=C2)CC1	REAL300004349104	1	57	0.0	-85.23	435.84	6.99	-78.24
O=C(C=CC1=CC=C(C(=O)[O-])O1)NCCCN1CCN(C2=CC=[NH+]C=C2)CC1	REAL300004349105	1	52	0.0	-71.56	421.46	5.27	-66.29
O=C([O-])[C@@H]1CC[C@H](C(=O)NCCCN2CCN(C3=CC=[NH+]C=C3)CC2)C1	REAL300004349106	1	54	0.0	-81.71	409.29	5.00	-76.71
CC1=CC=C(C(=O)NCCCN2CCN(C3=CC=[NH+]C=C3)CC2)C=C1C(=O)[O-]	REAL300004349107	1	54	0.0	-84.54	416.85	5.99	-78.55
O=C([O-])C1=CN=CC(C(=O)NCCCN2CCN(C3=CC=[NH+]C=C3)CC2)=C1	REAL300004349108	1	50	0.0	-76.40	396.02	3.66	-72.74
CC1=NC=C(C(=O)[O-])C=C1C(=O)NCCCN1CCN(C2=CC=[NH+]C=C2)CC1	REAL300004349109	1	53	0.0	-63.58	412.30	4.32	-59.26
O=C([O-])C1=NN(CC(=O)NCCCN2CCN(C3=CC=[NH+]C=C3)CC2)C=C1	REAL300004349110	1	51	0.0	-95.94	406.93	3.62	-92.32
O=C([O-])[C@@H]1CC[C@@H]1C(=O)NCCCN1CCN(C2=CC=[NH+]C=C2)CC1	REAL300004349111	1	51	0.0	-86.53	387.55	5.55	-80.98
O=C([O-])CC[C@@H]1CC[C@H](C(=O)NCCCN2CCN(C3=CC=[NH+]C=C3)CC2)O1	REAL300004349112	1	58	0.0	-84.52	444.41	5.39	-79.13
O=C(CC[C@@H]1C[C@H](C(=O)[O-])CO1)NCCCN1CCN(C2=CC=[NH+]C=C2)CC1	REAL300004349113	1	58	0.0	-76.62	442.52	4.13	-72.49
O=C([O-])[C@@H]1CC[C@@H]1C(=O)NCCCN1CCN(C2=CC=[NH+]C=C2)CC1	REAL300004349114	1	51	0.0	-86.53	387.55	5.55	-80.98
O=C([O-])[C@@H]1C[C@@H]1C(=O)NCCCN1CCN(C2=CC=[NH+]C=C2)CC1	REAL300004349115	1	48	0.0	-82.77	374.80	3.93	-78.84
CC1=C(C(=O)NCCCN2CCN(C3=CC=[NH+]C=C3)CC2)OC(C(=O)[O-])=C1	REAL300004349116	1	51	0.0	-65.39	405.10	4.54	-60.85
O=C([O-])[C@H]1C2C=CC(CC2)[C@H]1C(=O)NCCCN1CCN(C2=CC=[NH+]C=C2)CC1	REAL300004349117	1	59	0.0	-65.11	424.21	6.84	-58.27
CCC(C(=O)[O-])C(=O)NCCCN1CCN(C2=CC=[NH+]C=C2)CC1	REAL300004349118	1	50	0.0	-65.29	385.64	3.90	-61.39
CC(C)C(C(=O)[O-])C(=O)NCCCN1CCN(C2=CC=[NH+]C=C2)CC1	REAL300004349119	1	53	0.0	-69.83	396.23	4.22	-65.61
O=C([O-])[C@@H]1CCCC[C@@H]1C(=O)NCCCN1CCN(C2=CC=[NH+]C=C2)CC1	REAL300004349120	1	57	0.0	-81.59	414.24	6.23	-75.36
O=C([O-])[C@@H]1C[C@H]1C(=O)NCCCN1CCN(C2=CC=[NH+]C=C2)CC1	REAL300004349122	1	48	0.0	-72.44	378.00	4.00	-68.44
O=C([O-])C1CC12CC(C(=O)NCCCN1CCN(C3=CC=[NH+]C=C3)CC1)C2	REAL300004349123	1	55	0.0	-76.73	424.64	5.87	-70.86
O=C([O-])[C@H]1C[C@@H](C(=O)NCCCN2CCN(C3=CC=[NH+]C=C3)CC2)C1	REAL300004349124	1	51	0.0	-78.64	392.98	4.45	-74.19
CC(C)[C@@]1(C(=O)[O-])C[C@@H]1C(=O)NCCCN1CCN(C2=CC=[NH+]C=C2)CC1	REAL300004349125	1	57	0.0	-87.22	431.46	6.10	-81.12
CC1=CC=C(C(=O)[O-])C=C1C(=O)NCCCN1CCN(C2=CC=[NH+]C=C2)CC1	REAL300004349126	1	54	0.0	-66.60	416.90	6.14	-60.46
CC1(C(=O)[O-])CC(C(=O)NCCCN2CCN(C3=CC=[NH+]C=C3)CC2)C1	REAL300004349127	1	54	0.0	-68.77	410.02	4.86	-63.91
O=C([O-])C1=C(C(=O)NCCCN2CCN(C3=CC=[NH+]C=C3)CC2)C=CS1	REAL300004349128	1	48	0.0	-86.72	388.64	5.40	-81.32
O=C([O-])C1=NNC(C(=O)NCCCN2CCN(C3=CC=[NH+]C=C3)CC2)=C1	REAL300004349129	1	48	0.0	-78.10	384.72	1.88	-76.22
CC1=C(C(=O)[O-])C=NC=C1C(=O)NCCCN1CCN(C2=CC=[NH+]C=C2)CC1	REAL300004349130	1	53	0.0	-73.99	406.52	4.22	-69.77
CCCC(C(=O)[O-])C(=O)NCCCN1CCN(C2=CC=[NH+]C=C2)CC1	REAL300004349131	1	53	0.0	-63.05	400.83	4.86	-58.19
CC1=CC(C(=O)[O-])=CC=C1C(=O)NCCCN1CCN(C2=CC=[NH+]C=C2)CC1	REAL300004349132	1	54	0.0	-73.75	416.88	6.13	-67.62
O=C([O-])C1CC2(C1)CC(C(=O)NCCCN1CCN(C3=CC=[NH+]C=C3)CC1)C2	REAL300004349133	1	58	0.0	-76.95	441.78	6.31	-70.64
COC1=CC(C(=O)[O-])=NC(C(=O)NCCCN2CCN(C3=CC=[NH+]C=C3)CC2)=C1	REAL300004349134	1	54	0.0	-64.55	428.70	3.05	-61.50
CN1C(C(=O)[O-])=CC=C1C(=O)NCCCN1CCN(C2=CC=[NH+]C=C2)CC1	REAL300004349135	1	52	0.0	-74.65	403.47	4.67	-69.98
O=C([O-])C1(C(=O)NCCCN2CCN(C3=CC=[NH+]C=C3)CC2)CC=CC1	REAL300004349136	1	52	0.0	-65.79	397.33	4.99	-60.80
O=C([O-])CCC1=CC=C(C(=O)NCCCN2CCN(C3=CC=[NH+]C=C3)CC2)C=C1	REAL300004349137	1	57	0.0	-73.51	444.43	7.04	-66.47
CC1=NNC(C(=O)NCCCN2CCN(C3=CC=[NH+]C=C3)CC2)=C1C(=O)[O-]	REAL300004349138	1	51	0.0	-80.63	396.40	3.28	-77.35
O=C([O-])CC1(CC(=O)NCCCN2CCN(C3=CC=[NH+]C=C3)CC2)CC1	REAL300004349139	1	54	0.0	-72.00	412.41	5.20	-66.80
O=C([O-])C1=NC(C(=O)NCCCN2CCN(C3=CC=[NH+]C=C3)CC2)=CS1	REAL300004349140	1	47	0.0	-63.60	390.52	2.60	-61.00
COC(C(=O)[O-])C(=O)NCCCN1CCN(C2=CC=[NH+]C=C2)CC1	REAL300004349141	1	48	0.0	-67.08	376.89	3.17	-63.91
C[C@]1(C(=O)NCCCN2CCN(C3=CC=[NH+]C=C3)CC2)C[C@H]1C(=O)[O-]	REAL300004349142	1	51	0.0	-83.76	395.07	4.28	-79.48
CC1=C(C(=O)NCCCN2CCN(C3=CC=[NH+]C=C3)CC2)C=C(C(=O)[O-])S1	REAL300004349143	1	51	0.0	-66.79	411.29	5.31	-61.48
O=C([O-])C1=NC=CC=C1CCC(=O)NCCCN1CCN(C2=CC=[NH+]C=C2)CC1	REAL300004349144	1	56	0.0	-80.36	434.42	4.93	-75.43
O=C([O-])C12CC(C(=O)NCCCN3CCN(C4=CC=[NH+]C=C4)CC3)(C1)OC2	REAL300004349145	1	53	0.0	-69.44	411.17	3.01	-66.43
CC(C(=O)[O-])C(=O)NCCCN1CCN(C2=CC=[NH+]C=C2)CC1	REAL300004349146	1	47	0.0	-78.61	361.95	4.16	-74.45
O=C(/C=C/C1=CC=C(C(=O)[O-])C=C1)NCCCN1CCN(C2=CC=[NH+]C=C2)CC1	REAL300004349147	1	55	0.0	-77.84	435.38	6.65	-71.19
CC1CC1(C(=O)[O-])C(=O)NCCCN1CCN(C2=CC=[NH+]C=C2)CC1	REAL300004349148	1	51	0.0	-62.43	391.61	4.63	-57.80
O=C([O-])C1(C(=O)NCCCN2CCN(C3=CC=[NH+]C=C3)CC2)CC2(CCC2)C1	REAL300004349149	1	58	0.0	-63.69	431.99	6.16	-57.53
CN1N=CC(C(=O)[O-])=C1C(=O)NCCCN1CCN(C2=CC=[NH+]C=C2)CC1	REAL300004349150	1	51	0.0	-76.36	406.83	2.88	-73.48
O=C([O-])C1=COC2=C1NC(C(=O)NCCCN1CCN(C3=CC=[NH+]C=C3)CC1)=C2	REAL300004349151	1	52	0.0	-68.15	417.38	3.61	-64.54
CC1=C(C(=O)[O-])C=CC=C1C(=O)NCCCN1CCN(C2=CC=[NH+]C=C2)CC1	REAL300004349152	1	54	0.0	-81.32	411.01	6.02	-75.30
O=C([O-])C1=CC=C(C=CC(=O)NCCCN2CCN(C3=CC=[NH+]C=C3)CC2)C=N1	REAL300004349153	1	54	0.0	-79.37	431.15	4.88	-74.49
C=C1CCC1(C(=O)[O-])C(=O)NCCCN1CCN(C2=CC=[NH+]C=C2)CC1	REAL300004349154	1	52	0.0	-65.00	402.24	4.83	-60.17
O=C([O-])C1=CSC(C(=O)NCCCN2CCN(C3=CC=[NH+]C=C3)CC2)=C1	REAL300004349155	1	48	0.0	-79.45	394.08	4.47	-74.98
O=C([O-])[C@H]1[C@@H]2CC[C@@H](O2)[C@H]1C(=O)NCCCN1CCN(C2=CC=[NH+]C=C2)CC1	REAL300004349156	1	56	0.0	-79.19	421.16	3.71	-75.48
CC(C)[C@]1(C(=O)NCCCN2CCN(C3=CC=[NH+]C=C3)CC2)C[C@H]1C(=O)[O-]	REAL300004349157	1	57	0.0	-73.29	429.80	5.40	-67.89
CC1=CC(C(=O)[O-])=CC=C1CC(=O)NCCCN1CCN(C2=CC=[NH+]C=C2)CC1	REAL300004349158	1	57	0.0	-86.67	442.24	6.60	-80.07
O=C([O-])C1=CSC(CC(=O)NCCCN2CCN(C3=CC=[NH+]C=C3)CC2)=C1	REAL300004349159	1	51	0.0	-83.80	417.07	5.27	-78.53
CC1(C)[C@H](C(=O)[O-])[C@@H]1C(=O)NCCCN1CCN(C2=CC=[NH+]C=C2)CC1	REAL300004349160	1	54	0.0	-76.76	407.51	4.99	-71.77
COCC[N@H+](C)CCNC(=O)C1=CC=CC(OCC(=O)[O-])=C1	REAL300004349161	0	44	0.0	-82.31	354.40	5.57	-76.74
COCC[N@@H+](C)CCNC(=O)C1=CC=CC(OCC(=O)[O-])=C1	REAL300004349161	1	44	0.0	-82.64	354.42	5.59	-77.05
COCC[N@H+](C)CCNC(=O)C1=CC=CC=C1SCC1=C(C(=O)[O-])C=CO1	REAL300004349162	0	51	0.0	-85.05	419.61	8.32	-76.73
COCC[N@@H+](C)CCNC(=O)C1=CC=CC=C1SCC1=C(C(=O)[O-])C=CO1	REAL300004349162	1	51	0.0	-84.74	419.63	8.33	-76.41
COCC[N@H+](C)CCNC(=O)C1=CC=CC=C1SC(C)C(=O)[O-]	REAL300004349163	0	47	0.0	-81.01	375.92	7.05	-73.96
COCC[N@@H+](C)CCNC(=O)C1=CC=CC=C1SC(C)C(=O)[O-]	REAL300004349163	1	47	0.0	-80.06	378.17	7.15	-72.91
CCOC1=CC(C(=O)NCC[N@H+](C)CCOC)=CC=C1OCC(=O)[O-]	REAL300004349164	0	51	0.0	-81.71	405.41	6.27	-75.44
CCOC1=CC(C(=O)NCC[N@@H+](C)CCOC)=CC=C1OCC(=O)[O-]	REAL300004349164	1	51	0.0	-81.36	405.39	6.24	-75.12
COCC[N@H+](C)CCNC(=O)CCC1=CC=C(C(=O)[O-])C=C1	REAL300004349165	0	46	0.0	-79.56	369.38	6.78	-72.78
COCC[N@@H+](C)CCNC(=O)CCC1=CC=C(C(=O)[O-])C=C1	REAL300004349165	1	46	0.0	-79.80	369.40	6.80	-73.00
COCC[N@H+](C)CCNC(=O)C=CC1=CC=C(C(=O)[O-])C=C1	REAL300004349166	0	44	0.0	-79.62	357.84	6.49	-73.13
COCC[N@@H+](C)CCNC(=O)C=CC1=CC=C(C(=O)[O-])C=C1	REAL300004349166	1	44	0.0	-79.85	357.86	6.51	-73.34
COCC[N@H+](C)CCNC(=O)CNS(=O)(=O)C1=CC=C(C(=O)[O-])C=C1	REAL300004349167	0	48	0.0	-77.98	402.05	1.68	-76.30
COCC[N@@H+](C)CCNC(=O)CNS(=O)(=O)C1=CC=C(C(=O)[O-])C=C1	REAL300004349167	1	48	0.0	-78.65	402.06	1.69	-76.96
COCC[N@H+](C)CCNC(=O)C1=CC(C(=O)[O-])=CC([N+](=O)[O-])=C1	REAL300004349168	0	42	0.0	-62.29	351.45	5.98	-56.31
COCC[N@@H+](C)CCNC(=O)C1=CC(C(=O)[O-])=CC([N+](=O)[O-])=C1	REAL300004349168	1	42	0.0	-62.64	351.50	5.98	-56.66
COCC[N@H+](C)CCNC(=O)C1=CC(C(=O)[O-])=CC([N+](=O)[O-])=C1	REAL300004349169	0	42	0.0	-62.29	351.45	5.98	-56.31
COCC[N@@H+](C)CCNC(=O)C1=CC(C(=O)[O-])=CC([N+](=O)[O-])=C1	REAL300004349169	1	42	0.0	-62.64	351.50	5.98	-56.66
COCC[N@H+](C)CCNC(=O)C1=CC=C(N2N=CC(C(=O)[O-])=C2C)C=C1	REAL300004349170	0	50	0.0	-82.09	398.32	6.86	-75.23
COCC[N@@H+](C)CCNC(=O)C1=CC=C(N2N=CC(C(=O)[O-])=C2C)C=C1	REAL300004349170	1	50	0.0	-82.40	398.34	6.88	-75.52
COCC[N@H+](C)CCNC(=O)C1=CC(C(=O)[O-])=NN1C1=CC=CC=C1	REAL300004349171	0	47	0.0	-76.59	381.53	6.33	-70.26
COCC[N@@H+](C)CCNC(=O)C1=CC(C(=O)[O-])=NN1C1=CC=CC=C1	REAL300004349171	1	47	0.0	-76.75	381.45	6.32	-70.43
COCC[N@H+](C)CCNC(=O)CCC1=CC=CC=C1C(=O)[O-]	REAL300004349172	0	46	0.0	-69.49	360.43	6.52	-62.97
COCC[N@@H+](C)CCNC(=O)CCC1=CC=CC=C1C(=O)[O-]	REAL300004349172	1	46	0.0	-69.08	360.86	6.53	-62.55
COCC[N@H+](C)CCNC(=O)C1=CC(C)=C(OCC(=O)[O-])C(C)=C1	REAL300004349173	0	50	0.0	-78.34	398.42	7.13	-71.21
COCC[N@@H+](C)CCNC(=O)C1=CC(C)=C(OCC(=O)[O-])C(C)=C1	REAL300004349173	1	50	0.0	-78.64	398.43	7.15	-71.49
COCC[N@H+](C)CCNC(=O)C1=CC(Br)=CC(C(=O)[O-])=C1	REAL300004349174	0	40	0.0	-77.93	344.58	5.92	-72.01
COCC[N@@H+](C)CCNC(=O)C1=CC(Br)=CC(C(=O)[O-])=C1	REAL300004349174	1	40	0.0	-78.45	344.62	5.92	-72.53
COCC[N@H+](C)CCNC(=O)C1=CC=CC=C1C1=CC=CC=C1C(=O)[O-]	REAL300004349175	0	50	0.0	-70.77	389.37	8.67	-62.10
COCC[N@@H+](C)CCNC(=O)C1=CC=CC=C1C1=CC=CC=C1C(=O)[O-]	REAL300004349175	1	50	0.0	-69.06	389.38	8.70	-60.36
COCC[N@H+](C)CCNC(=O)CC1CCC(C(=O)[O-])CC1	REAL300004349176	0	49	0.0	-80.11	368.08	6.25	-73.86
COCC[N@@H+](C)CCNC(=O)CC1CCC(C(=O)[O-])CC1	REAL300004349176	1	49	0.0	-80.50	368.15	6.25	-74.25
COCC[N@H+](C)CCNC(=O)C12CCC(C(=O)[O-])(CC1)CC2	REAL300004349177	0	50	0.0	-77.74	366.88	6.19	-71.55
COCC[N@@H+](C)CCNC(=O)C12CCC(C(=O)[O-])(CC1)CC2	REAL300004349177	1	50	0.0	-78.18	366.90	6.22	-71.96
COCC[N@H+](C)CCNC(=O)C1=CC=NC2=C(C(=O)[O-])C=NN21	REAL300004349178	0	42	0.0	-75.74	345.18	4.60	-71.14
COCC[N@@H+](C)CCNC(=O)C1=CC=NC2=C(C(=O)[O-])C=NN21	REAL300004349178	1	42	0.0	-76.02	345.20	4.62	-71.40
COCC[N@H+](C)CCNC(=O)C1=C(CC(=O)[O-])C2=CC=CC=C2N1	REAL300004349179	0	47	0.0	-80.54	375.46	6.00	-74.54
COCC[N@@H+](C)CCNC(=O)C1=C(CC(=O)[O-])C2=CC=CC=C2N1	REAL300004349179	1	47	0.0	-81.72	375.48	6.02	-75.70
COCC[N@H+](C)CCNC(=O)CC1CCCC2=CC=C(C(=O)[O-])C=C21	REAL300004349180	0	53	0.0	-73.60	402.23	8.20	-65.40
COCC[N@@H+](C)CCNC(=O)CC1CCCC2=CC=C(C(=O)[O-])C=C21	REAL300004349180	1	53	0.0	-73.03	402.24	8.22	-64.81
COCC[N@H+](C)CCNC(=O)C1=CC=C(OCC(=O)[O-])C=C1	REAL300004349181	0	44	0.0	-75.67	354.33	5.57	-70.10
COCC[N@@H+](C)CCNC(=O)C1=CC=C(OCC(=O)[O-])C=C1	REAL300004349181	1	44	0.0	-76.01	354.34	5.59	-70.42
COCC[N@H+](C)CCNC(=O)C1CC(C(=O)[O-])=NN1C1=CC=CC=C1	REAL300004349182	0	49	0.0	-84.15	391.61	5.87	-78.28
COCC[N@@H+](C)CCNC(=O)C1CC(C(=O)[O-])=NN1C1=CC=CC=C1	REAL300004349182	1	49	0.0	-82.68	391.51	5.89	-76.79
COCC[N@H+](C)CCNC(=O)C1=CC=C(C=CC(=O)[O-])C=C1	REAL300004349183	0	44	0.0	-77.48	355.40	6.60	-70.88
COCC[N@@H+](C)CCNC(=O)C1=CC=C(C=CC(=O)[O-])C=C1	REAL300004349183	1	44	0.0	-77.82	355.42	6.60	-71.22
COCC[N@H+](C)CCNC(=O)C1=CC=CC=C1CCC(=O)[O-]	REAL300004349184	0	46	0.0	-78.77	358.48	6.86	-71.91
COCC[N@@H+](C)CCNC(=O)C1=CC=CC=C1CCC(=O)[O-]	REAL300004349184	1	46	0.0	-79.34	358.32	6.84	-72.50
COCC[N@H+](C)CCNC(=O)COCC1=C(C(=O)[O-])N=CO1	REAL300004349185	0	43	0.0	-83.69	356.09	1.04	-82.65
COCC[N@@H+](C)CCNC(=O)COCC1=C(C(=O)[O-])N=CO1	REAL300004349185	1	43	0.0	-83.19	356.10	1.06	-82.13
COCC[N@H+](C)CCNC(=O)CCCN1C=CC(C(=O)[O-])=N1	REAL300004349186	0	46	0.0	-93.03	373.00	4.83	-88.20
COCC[N@@H+](C)CCNC(=O)CCCN1C=CC(C(=O)[O-])=N1	REAL300004349186	1	46	0.0	-93.84	373.02	4.86	-88.98
COCC[N@H+](C)CCNC(=O)[C@H]1CC[C@@H](CCC(=O)[O-])O1	REAL300004349187	0	47	0.0	-82.14	367.11	5.27	-76.87
COCC[N@@H+](C)CCNC(=O)[C@H]1CC[C@@H](CCC(=O)[O-])O1	REAL300004349187	1	47	0.0	-82.46	367.15	5.27	-77.19
COCC[N@H+](C)CCNC(=O)CC[C@@H]1C[C@H](C(=O)[O-])CO1	REAL300004349188	0	47	0.0	-74.49	366.09	4.12	-70.37
COCC[N@@H+](C)CCNC(=O)CC[C@@H]1C[C@H](C(=O)[O-])CO1	REAL300004349188	1	47	0.0	-75.21	366.14	4.11	-71.10
COCC[N@H+](C)CCNC(=O)[C@@H]1C2C=CC(CC2)[C@@H]1C(=O)[O-]	REAL300004349189	0	48	0.0	-58.05	354.74	6.46	-51.59
COCC[N@@H+](C)CCNC(=O)[C@@H]1C2C=CC(CC2)[C@@H]1C(=O)[O-]	REAL300004349189	1	48	0.0	-60.37	354.97	6.38	-53.99
COCC[N@H+](C)CCNC(=O)C1(C(=O)[O-])CC1C1=CC=CC=C1	REAL300004349191	0	47	0.0	-50.23	362.69	7.21	-43.02
COCC[N@@H+](C)CCNC(=O)C1(C(=O)[O-])CC1C1=CC=CC=C1	REAL300004349191	1	47	0.0	-49.21	363.26	7.14	-42.07
COCC[N@H+](C)CCNC(=O)C1=C(CC(=O)[O-])C2=CC=CC=C2N1	REAL300004349192	0	47	0.0	-80.54	375.46	6.00	-74.54
COCC[N@@H+](C)CCNC(=O)C1=C(CC(=O)[O-])C2=CC=CC=C2N1	REAL300004349192	1	47	0.0	-81.72	375.48	6.02	-75.70
COCC[N@H+](C)CCNC(=O)CN1C=C(C(=O)[O-])C2=CC=CC=C21	REAL300004349193	0	47	0.0	-93.89	381.30	7.44	-86.45
COCC[N@@H+](C)CCNC(=O)CN1C=C(C(=O)[O-])C2=CC=CC=C21	REAL300004349193	1	47	0.0	-95.03	381.35	7.44	-87.59
COCC[N@H+](C)CCNC(=O)C1=CC=C(C(=O)[O-])C=C1Cl	REAL300004349194	0	40	0.0	-74.93	335.80	5.80	-69.13
COCC[N@@H+](C)CCNC(=O)C1=CC=C(C(=O)[O-])C=C1Cl	REAL300004349194	1	40	0.0	-75.41	335.82	5.82	-69.59
COCC[N@H+](C)CCNC(=O)C1=CC(OC)=CC(C(=O)[O-])=N1	REAL300004349195	0	43	0.0	-59.12	351.13	2.91	-56.21
COCC[N@@H+](C)CCNC(=O)C1=CC(OC)=CC(C(=O)[O-])=N1	REAL300004349195	1	43	0.0	-59.31	351.18	2.91	-56.40
COCC[N@H+](C)CCNC(=O)C1=CC=C(CCC(=O)[O-])C=C1	REAL300004349196	0	46	0.0	-75.07	366.90	6.87	-68.20
COCC[N@@H+](C)CCNC(=O)C1=CC=C(CCC(=O)[O-])C=C1	REAL300004349196	1	46	0.0	-75.20	366.92	6.89	-68.31
COCC[N@H+](C)CCNC(=O)C1CC2(C1)C(C(=O)[O-])C2(F)F	REAL300004349197	0	44	0.0	-73.71	357.39	5.79	-67.92
COCC[N@@H+](C)CCNC(=O)C1CC2(C1)C(C(=O)[O-])C2(F)F	REAL300004349197	1	44	0.0	-74.50	357.41	5.81	-68.69
COCC[N@H+](C)CCNC(=O)C1=C(C)SC(C(=O)[O-])=C1	REAL300004349198	0	40	0.0	-64.25	332.57	5.13	-59.12
COCC[N@@H+](C)CCNC(=O)C1=C(C)SC(C(=O)[O-])=C1	REAL300004349198	1	40	0.0	-64.43	333.77	5.16	-59.27
COCC[N@H+](C)CCNC(=O)C1=CC2=C(SC(C(=O)[O-])=C2)S1	REAL300004349199	0	40	0.0	-76.77	353.13	5.87	-70.90
COCC[N@@H+](C)CCNC(=O)C1=CC2=C(SC(C(=O)[O-])=C2)S1	REAL300004349199	1	40	0.0	-77.07	353.15	5.90	-71.17
COCC[N@H+](C)CCNC(=O)C1=CC(OC)=CC(C(=O)[O-])=C1Cl	REAL300004349200	0	44	0.0	-78.29	361.03	4.98	-73.31
COCC[N@@H+](C)CCNC(=O)C1=CC(OC)=CC(C(=O)[O-])=C1Cl	REAL300004349200	1	44	0.0	-78.70	361.05	4.99	-73.71
COCC[N@H+](C)CCNC(=O)C1=C(F)C=CC(C(=O)[O-])=C1C	REAL300004349201	0	43	0.0	-67.61	351.20	5.72	-61.89
COCC[N@@H+](C)CCNC(=O)C1=C(F)C=CC(C(=O)[O-])=C1C	REAL300004349201	1	43	0.0	-67.39	351.12	5.72	-61.67
COCC[N@H+](C)CCNC(=O)C1=CC2=C(C(=O)[O-])C=CC=C2S1	REAL300004349202	0	43	0.0	-82.84	358.49	6.57	-76.27
COCC[N@@H+](C)CCNC(=O)C1=CC2=C(C(=O)[O-])C=CC=C2S1	REAL300004349202	1	43	0.0	-83.27	358.50	6.59	-76.68
COCC[N@H+](C)CCNC(=O)CCC1=CC=CN=C1C(=O)[O-]	REAL300004349203	0	45	0.0	-73.77	356.98	4.79	-68.98
COCC[N@@H+](C)CCNC(=O)CCC1=CC=CN=C1C(=O)[O-]	REAL300004349203	1	45	0.0	-75.39	356.91	4.78	-70.61
COCC[N@H+](C)CCNC(=O)/C=C/C1=CC=C(C(=O)[O-])C=C1	REAL300004349204	0	44	0.0	-79.61	357.84	6.49	-73.12
COCC[N@@H+](C)CCNC(=O)/C=C/C1=CC=C(C(=O)[O-])C=C1	REAL300004349204	1	44	0.0	-79.86	357.85	6.51	-73.35
COCC[N@H+](C)CCNC(=O)C1=CC2=C(N1)C(C(=O)[O-])=CS2	REAL300004349205	0	41	0.0	-65.59	348.49	4.30	-61.29
COCC[N@@H+](C)CCNC(=O)C1=CC2=C(N1)C(C(=O)[O-])=CS2	REAL300004349205	1	41	0.0	-65.90	348.51	4.33	-61.57
COCC[N@H+](C)CCNC(=O)C1=CC2=C(C=C(C(=O)[O-])S2)N1	REAL300004349206	0	41	0.0	-77.68	348.67	4.44	-73.24
COCC[N@@H+](C)CCNC(=O)C1=CC2=C(C=C(C(=O)[O-])S2)N1	REAL300004349206	1	41	0.0	-78.01	348.69	4.47	-73.54
COCC[N@H+](C)CCNC(=O)C1=CC2=C(N1)C(C(=O)[O-])=CO2	REAL300004349207	0	41	0.0	-67.49	339.85	3.45	-64.04
COCC[N@@H+](C)CCNC(=O)C1=CC2=C(N1)C(C(=O)[O-])=CO2	REAL300004349207	1	41	0.0	-67.90	339.86	3.46	-64.44
COCC[N@H+](C)CCNC(=O)C=CC1=CC=C(C(=O)[O-])N=C1	REAL300004349208	0	43	0.0	-80.93	353.58	4.73	-76.20
COCC[N@@H+](C)CCNC(=O)C=CC1=CC=C(C(=O)[O-])N=C1	REAL300004349208	1	43	0.0	-81.23	353.63	4.74	-76.49
COCC[N@H+](C)CCNC(=O)[C@@H]1[C@H]2CC[C@H](O2)[C@@H]1C(=O)[O-]	REAL300004349209	0	45	0.0	-62.61	342.59	4.06	-58.55
COCC[N@@H+](C)CCNC(=O)[C@@H]1[C@H]2CC[C@H](O2)[C@@H]1C(=O)[O-]	REAL300004349209	1	45	0.0	-66.30	343.74	3.58	-62.72
COCC[N@H+](C)CCNC(=O)C1=CC=CC2=C(C(=O)[O-])C=CC=C12	REAL300004349210	0	46	0.0	-82.98	359.20	7.39	-75.59
COCC[N@@H+](C)CCNC(=O)C1=CC=CC2=C(C(=O)[O-])C=CC=C12	REAL300004349210	1	46	0.0	-83.54	359.34	7.38	-76.16
COCC[N@H+](C)CCNC(=O)CC1=CC=C(C(=O)[O-])C=C1C	REAL300004349211	0	46	0.0	-87.37	364.66	6.46	-80.91
COCC[N@@H+](C)CCNC(=O)CC1=CC=C(C(=O)[O-])C=C1C	REAL300004349211	1	46	0.0	-87.89	364.72	6.45	-81.44
COCC[N@H+](C)CCNC(=O)CC1=CC(C(=O)[O-])=CS1	REAL300004349212	0	40	0.0	-82.82	339.53	5.11	-77.71
COCC[N@@H+](C)CCNC(=O)CC1=CC(C(=O)[O-])=CS1	REAL300004349212	1	40	0.0	-82.47	339.55	5.14	-77.33
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C[NH+]1CCC(NC2=CC=CC=C2NC(=O)C2CCCC(C(=O)[O-])C2)CC1	REAL300004349528	0	55	0.0	-92.73	401.76	9.46	-83.27
C[NH+]1CCC(NC2=CC=CC=C2NC(=O)C2=CC=C(C(=O)[O-])N=C2)CC1	REAL300004349529	0	48	0.0	-78.05	377.42	7.63	-70.42
C[NH+]1CCC(NC2=CC=CC=C2NC(=O)C2=CC=C(C(=O)[O-])C=N2)CC1	REAL300004349530	0	48	0.0	-69.67	378.92	7.67	-62.00
C[NH+]1CCC(NC2=CC=CC=C2NC(=O)CC(C)(C)CC(=O)[O-])CC1	REAL300004349531	0	54	0.0	-81.25	391.73	8.82	-72.43
C[NH+]1CCC(NC2=CC=CC=C2NC(=O)C2=CC=C(C(=O)[O-])C=C2F)CC1	REAL300004349532	0	49	0.0	-79.16	387.10	9.47	-69.69
C[NH+]1CCC(NC2=CC=CC=C2NC(=O)C2=CN=C(C(=O)[O-])C=N2)CC1	REAL300004349533	0	47	0.0	-71.94	374.52	5.82	-66.12
C[NH+]1CCC(NC2=CC=CC=C2NC(=O)[C@H]2CC[C@H](C(=O)[O-])CC2)CC1	REAL300004349534	0	55	0.0	-78.79	408.82	9.62	-69.17
C[NH+]1CCC(NC2=CC=CC=C2NC(=O)C2CCC(C(=O)[O-])CC2)CC1	REAL300004349535	0	55	0.0	-79.44	408.53	9.62	-69.82
C[NH+]1CCC(NC2=CC=CC=C2NC(=O)CC2=CC=C(C(=O)[O-])C=C2)CC1	REAL300004349536	0	52	0.0	-94.00	407.26	10.07	-83.93
C[NH+]1CCC(NC2=CC=CC=C2NC(=O)CN2C=C(C(=O)[O-])N=N2)CC1	REAL300004349537	0	48	0.0	-95.23	384.41	6.06	-89.17
CC1=NC(C(=O)NC2=CC=CC=C2NC2CC[NH+](C)CC2)=CC=C1C(=O)[O-]	REAL300004349538	0	51	0.0	-71.41	398.48	8.27	-63.14
C[NH+]1CCC(NC2=CC=CC=C2NC(=O)C2=CC=C(C(=O)[O-])C=C2)CC1	REAL300004349539	0	49	0.0	-78.34	382.58	9.41	-68.93
C[NH+]1CCC(NC2=CC=CC=C2NC(=O)[C@H]2CC[C@@H](C(=O)[O-])C2)CC1	REAL300004349540	0	52	0.0	-89.79	388.90	8.99	-80.80
C[NH+]1CCC(NC2=CC=CC=C2NC(=O)C2=CC=CC(CC(=O)[O-])=C2)CC1	REAL300004349541	0	52	0.0	-87.95	404.66	10.17	-77.78
C[NH+]1CCC(NC2=CC=CC=C2NC(=O)C2=C(CC(=O)[O-])OC=C2)CC1	REAL300004349542	0	49	0.0	-90.54	384.96	8.30	-82.24
CC1=COC(CC(=O)[O-])=C1C(=O)NC1=CC=CC=C1NC1CC[NH+](C)CC1	REAL300004349543	0	52	0.0	-74.14	411.88	8.96	-65.18
C[NH+]1CCC(NC2=CC=CC=C2NC(=O)C2=CC(C(=O)[O-])=CC=N2)CC1	REAL300004349544	0	48	0.0	-81.11	380.02	7.67	-73.44
C[NH+]1CCC(NC2=CC=CC=C2NC(=O)CC2CCC(C(=O)[O-])CC2)CC1	REAL300004349545	0	58	0.0	-73.10	419.04	10.07	-63.03
C[NH+]1CCC(NC2=CC=CC=C2NC(=O)CC(C)(C)CC(=O)[O-])CC1	REAL300004349546	0	54	0.0	-81.25	391.73	8.82	-72.43
C[NH+]1CCC(NC2=CC=CC=C2NC(=O)CCCC(=O)[O-])CC1	REAL300004349547	0	48	0.0	-85.64	369.40	7.99	-77.65
CC(CC(=O)[O-])CC(=O)NC1=CC=CC=C1NC1CC[NH+](C)CC1	REAL300004349548	0	51	0.0	-83.80	382.00	8.44	-75.36
C[NH+]1CCC(NC2=CC=CC=C2NC(=O)C2=CC=NC3=C(C(=O)[O-])C=NN32)CC1	REAL300004349549	0	51	0.0	-78.10	404.45	8.71	-69.39
C[NH+]1CCC(NC2=CC=CC=C2NC(=O)C2=NOC(C(=O)[O-])=C2)CC1	REAL300004349550	0	45	0.0	-69.13	362.41	6.97	-62.16
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CN1C(C(=O)[O-])=CC=C1C(=O)NC1=CC=CC=C1NC1CC[NH+](C)CC1	REAL300004349596	0	50	0.0	-70.85	382.23	8.79	-62.06
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C[NH+]1CCC(NC2=CC=CC=C2NC(=O)C2=CSC(C(=O)[O-])=N2)CC1	REAL300004349600	0	45	0.0	-64.62	371.22	6.54	-58.08
COC(C(=O)[O-])C(=O)NC1=CC=CC=C1NC1CC[NH+](C)CC1	REAL300004349601	0	46	0.0	-72.62	357.78	7.01	-65.61
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CC1=C(C(=O)NC2=CC=CC=C2NC2CC[NH+](C)CC2)C=C(C(=O)[O-])S1	REAL300004349603	0	49	0.0	-67.45	391.70	9.23	-58.22
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CC(C(=O)[O-])C(=O)NC1=CC=CC=C1NC1CC[NH+](C)CC1	REAL300004349605	0	45	0.0	-85.16	343.49	7.94	-77.22
C[NH+]1CCC(NC2=CC=CC=C2NC(=O)/C=C/C2=CC=C(C(=O)[O-])C=C2)CC1	REAL300004349606	0	53	0.0	-84.03	415.97	10.58	-73.45
C[NH+]1CCC(NC2=CC=CC=C2NC(=O)C2=CC3=C(N2)C(C(=O)[O-])=CS3)CC1	REAL300004349607	0	50	0.0	-68.42	406.73	8.42	-60.00
C[NH+]1CCC(NC2=CC=CC=C2NC(=O)C2=CC3=C(C=C(C(=O)[O-])S3)N2)CC1	REAL300004349608	0	50	0.0	-78.82	407.08	8.57	-70.25
C[NH+]1CCC(NC2=CC=CC=C2NC(=O)C2=CC3=C(N2)C(C(=O)[O-])=CO3)CC1	REAL300004349609	0	50	0.0	-69.91	398.25	7.57	-62.34
CC1=C(C(=O)[O-])C=CC=C1C(=O)NC1=CC=CC=C1NC1CC[NH+](C)CC1	REAL300004349610	0	52	0.0	-88.56	391.02	9.93	-78.63
C[NH+]1CCC(NC2=CC=CC=C2NC(=O)C=CC2=CC=C(C(=O)[O-])N=C2)CC1	REAL300004349611	0	52	0.0	-84.57	412.86	8.81	-75.76
C[NH+]1CCC(NC2=CC=CC=C2NC(=O)C2=CC(C(=O)[O-])=CS2)CC1	REAL300004349612	0	46	0.0	-86.72	374.70	8.40	-78.32
C[NH+]1CCC(NC2=CC=CC=C2NC(=O)[C@@H]2[C@H]3CC[C@H](O3)[C@@H]2C(=O)[O-])CC1	REAL300004349613	0	54	0.0	-77.10	401.82	8.11	-68.99
CC(C)[C@]1(C(=O)NC2=CC=CC=C2NC2CC[NH+](C)CC2)C[C@H]1C(=O)[O-]	REAL300004349614	0	55	0.0	-71.14	410.28	9.35	-61.79
CC1=CC(C(=O)[O-])=CC=C1CC(=O)NC1=CC=CC=C1NC1CC[NH+](C)CC1	REAL300004349615	0	55	0.0	-94.34	423.97	10.54	-83.80
C[NH+]1CCC(NC2=CC=CC=C2NC(=O)CC2=CC(C(=O)[O-])=CS2)CC1	REAL300004349616	0	49	0.0	-92.70	398.81	9.22	-83.48
C[NH+]1CCC(NC2=CC=CC=C2NC(=O)CC2=CC=C(C(=O)[O-])C(F)=C2)CC1	REAL300004349617	0	52	0.0	-97.10	411.81	10.09	-87.01
C[NH+]1CCC(NC2=CC=CC=C2NC(=O)[C@H]2[C@@H](C(=O)[O-])C2(C)C)CC1	REAL300004349618	0	52	0.0	-76.27	387.61	9.26	-67.01
O=C([O-])C1=CC=C(C(=O)N2CCC[N@@H+](C3CCCC3)CC2)C=C1	REAL300004349619	0	47	0.0	-73.96	337.93	10.33	-63.63
O=C([O-])C1=CC=C(C(=O)N2CCC[N@H+](C3CCCC3)CC2)C=C1	REAL300004349619	1	47	0.0	-73.60	338.76	10.33	-63.27
O=C([O-])COC1=CC=CC(C(=O)N2CCC[N@@H+](C3CCCC3)CC2)=C1	REAL300004349620	0	51	0.0	-86.02	368.64	10.58	-75.44
O=C([O-])COC1=CC=CC(C(=O)N2CCC[N@H+](C3CCCC3)CC2)=C1	REAL300004349620	1	51	0.0	-73.20	376.34	10.84	-62.36
O=C([O-])C1=CC=CC(C(=O)N2CCC[N@@H+](C3CCCC3)CC2)=C1	REAL300004349621	0	47	0.0	-63.29	344.23	10.53	-52.76
O=C([O-])C1=CC=CC(C(=O)N2CCC[N@H+](C3CCCC3)CC2)=C1	REAL300004349621	1	47	0.0	-74.81	345.28	10.55	-64.26
O=C([O-])C1=CC=C(C(=O)N2CCC[N@@H+](C3CCCC3)CC2)S1	REAL300004349622	0	44	0.0	-66.47	330.88	9.39	-57.08
O=C([O-])C1=CC=C(C(=O)N2CCC[N@H+](C3CCCC3)CC2)S1	REAL300004349622	1	44	0.0	-65.55	331.64	9.40	-56.15
O=C([O-])C1=CC=CC(C(=O)N2CCC[N@@H+](C3CCCC3)CC2)=N1	REAL300004349623	0	46	0.0	-44.43	335.07	9.90	-34.53
O=C([O-])C1=CC=CC(C(=O)N2CCC[N@H+](C3CCCC3)CC2)=N1	REAL300004349623	1	46	0.0	-45.40	338.33	9.86	-35.54
CC(SC1=CC=CC=C1C(=O)N1CCC[N@@H+](C2CCCC2)CC1)C(=O)[O-]	REAL300004349624	0	54	0.0	-68.51	399.88	12.25	-56.26
CC(SC1=CC=CC=C1C(=O)N1CCC[N@H+](C2CCCC2)CC1)C(=O)[O-]	REAL300004349624	1	54	0.0	-70.16	401.19	12.29	-57.87
CCOC1=CC(C(=O)N2CCC[N@@H+](C3CCCC3)CC2)=CC=C1OCC(=O)[O-]	REAL300004349625	0	58	0.0	-77.21	426.22	11.49	-65.72
CCOC1=CC(C(=O)N2CCC[N@H+](C3CCCC3)CC2)=CC=C1OCC(=O)[O-]	REAL300004349625	1	58	0.0	-77.25	426.43	11.48	-65.77
O=C([O-])C1=CC=C(CCC(=O)N2CCC[N@@H+](C3CCCC3)CC2)C=C1	REAL300004349626	0	53	0.0	-76.39	392.50	12.39	-64.00
O=C([O-])C1=CC=C(CCC(=O)N2CCC[N@H+](C3CCCC3)CC2)C=C1	REAL300004349626	1	53	0.0	-76.05	391.38	12.39	-63.66
O=C([O-])C1=CC(C(=O)N2CCC[N@@H+](C3CCCC3)CC2)=CC=N1	REAL300004349627	0	46	0.0	-79.71	339.77	8.75	-70.96
O=C([O-])C1=CC(C(=O)N2CCC[N@H+](C3CCCC3)CC2)=CC=N1	REAL300004349627	1	46	0.0	-79.92	339.94	8.75	-71.17
O=C([O-])C1=CC=C(C=CC(=O)N2CCC[N@@H+](C3CCCC3)CC2)C=C1	REAL300004349628	0	51	0.0	-78.88	378.82	12.10	-66.78
O=C([O-])C1=CC=C(C=CC(=O)N2CCC[N@H+](C3CCCC3)CC2)C=C1	REAL300004349628	1	51	0.0	-78.88	379.03	12.08	-66.80
O=C([O-])C1=CC(C(=O)N2CCC[N@@H+](C3CCCC3)CC2)=CC([N+](=O)[O-])=C1	REAL300004349629	0	49	0.0	-53.67	365.75	10.97	-42.70
O=C([O-])C1=CC(C(=O)N2CCC[N@H+](C3CCCC3)CC2)=CC([N+](=O)[O-])=C1	REAL300004349629	1	49	0.0	-60.93	372.48	11.17	-49.76
O=C([O-])C1=CC(C(=O)N2CCC[N@@H+](C3CCCC3)CC2)=CC([N+](=O)[O-])=C1	REAL300004349630	0	49	0.0	-53.67	365.75	10.97	-42.70
O=C([O-])C1=CC(C(=O)N2CCC[N@H+](C3CCCC3)CC2)=CC([N+](=O)[O-])=C1	REAL300004349630	1	49	0.0	-60.93	372.48	11.17	-49.76
CC1=C(C(=O)[O-])C=NN1C1=CC=C(C(=O)N2CCC[N@@H+](C3CCCC3)CC2)C=C1	REAL300004349631	0	57	0.0	-81.87	415.06	11.93	-69.94
CC1=C(C(=O)[O-])C=NN1C1=CC=C(C(=O)N2CCC[N@H+](C3CCCC3)CC2)C=C1	REAL300004349631	1	57	0.0	-76.47	419.98	12.09	-64.38
O=C([O-])C1=NN(C2=CC=CC=C2)C(C(=O)N2CCC[N@@H+](C3CCCC3)CC2)=C1	REAL300004349632	0	54	0.0	-72.02	398.64	11.60	-60.42
O=C([O-])C1=NN(C2=CC=CC=C2)C(C(=O)N2CCC[N@H+](C3CCCC3)CC2)=C1	REAL300004349632	1	54	0.0	-74.79	400.26	11.50	-63.29
O=C([O-])C1=CC=C(C(=O)N2CCC[N@@H+](C3CCCC3)CC2)O1	REAL300004349633	0	44	0.0	-53.88	328.78	9.34	-44.54
O=C([O-])C1=CC=C(C(=O)N2CCC[N@H+](C3CCCC3)CC2)O1	REAL300004349633	1	44	0.0	-53.58	328.37	9.33	-44.25
O=C([O-])C1=CC=CC=C1CCC(=O)N1CCC[N@@H+](C2CCCC2)CC1	REAL300004349634	0	53	0.0	-69.09	382.33	12.14	-56.95
O=C([O-])C1=CC=CC=C1CCC(=O)N1CCC[N@H+](C2CCCC2)CC1	REAL300004349634	1	53	0.0	-69.61	382.97	12.15	-57.46
CC1=CC(C(=O)N2CCC[N@@H+](C3CCCC3)CC2)=CC(C)=C1OCC(=O)[O-]	REAL300004349635	0	57	0.0	-73.20	419.24	12.34	-60.86
CC1=CC(C(=O)N2CCC[N@H+](C3CCCC3)CC2)=CC(C)=C1OCC(=O)[O-]	REAL300004349635	1	57	0.0	-73.23	417.79	12.25	-60.98
O=C([O-])C1=CC=CC(CC(=O)N2CCC[N@@H+](C3CCCC3)CC2)=C1	REAL300004349636	0	50	0.0	-76.64	369.74	11.57	-65.07
O=C([O-])C1=CC=CC(CC(=O)N2CCC[N@H+](C3CCCC3)CC2)=C1	REAL300004349636	1	50	0.0	-76.69	369.97	11.57	-65.12
O=C([O-])C1CCCC(C(=O)N2CCC[N@@H+](C3CCCC3)CC2)C1	REAL300004349637	0	53	0.0	-79.53	359.37	10.61	-68.92
O=C([O-])C1CCCC(C(=O)N2CCC[N@H+](C3CCCC3)CC2)C1	REAL300004349637	1	53	0.0	-78.20	371.14	10.90	-67.30
O=C([O-])C1=CC=C(C(=O)N2CCC[N@@H+](C3CCCC3)CC2)C=N1	REAL300004349638	0	46	0.0	-75.00	338.80	8.72	-66.28
O=C([O-])C1=CC=C(C(=O)N2CCC[N@H+](C3CCCC3)CC2)C=N1	REAL300004349638	1	46	0.0	-74.56	339.90	8.74	-65.82
O=C([O-])C1=CC=C(C(=O)N2CCC[N@@H+](C3CCCC3)CC2)N=C1	REAL300004349639	0	46	0.0	-59.42	336.85	10.00	-49.42
O=C([O-])C1=CC=C(C(=O)N2CCC[N@H+](C3CCCC3)CC2)N=C1	REAL300004349639	1	46	0.0	-59.50	337.35	10.02	-49.48
CC(C)(CC(=O)[O-])CC(=O)N1CCC[N@@H+](C2CCCC2)CC1	REAL300004349640	0	52	0.0	-69.80	354.19	10.35	-59.45
CC(C)(CC(=O)[O-])CC(=O)N1CCC[N@H+](C2CCCC2)CC1	REAL300004349640	1	52	0.0	-69.79	354.46	10.34	-59.45
O=C([O-])C1=CC=C(C(=O)N2CCC[N@@H+](C3CCCC3)CC2)C(F)=C1	REAL300004349641	0	47	0.0	-68.91	352.81	10.65	-58.26
O=C([O-])C1=CC=C(C(=O)N2CCC[N@H+](C3CCCC3)CC2)C(F)=C1	REAL300004349641	1	47	0.0	-68.98	353.30	10.66	-58.32
O=C([O-])C1=CN=C(C(=O)N2CCC[N@@H+](C3CCCC3)CC2)C=N1	REAL300004349642	0	45	0.0	-63.36	332.46	8.15	-55.21
O=C([O-])C1=CN=C(C(=O)N2CCC[N@H+](C3CCCC3)CC2)C=N1	REAL300004349642	1	45	0.0	-63.41	332.97	8.16	-55.25
O=C([O-])[C@H]1CC[C@H](C(=O)N2CCC[N@@H+](C3CCCC3)CC2)CC1	REAL300004349643	0	53	0.0	-70.80	365.15	10.78	-60.02
O=C([O-])[C@H]1CC[C@H](C(=O)N2CCC[N@H+](C3CCCC3)CC2)CC1	REAL300004349643	1	53	0.0	-71.61	366.76	10.80	-60.81
O=C([O-])C1CCC(C(=O)N2CCC[N@@H+](C3CCCC3)CC2)CC1	REAL300004349644	0	53	0.0	-73.24	359.11	10.65	-62.59
O=C([O-])C1CCC(C(=O)N2CCC[N@H+](C3CCCC3)CC2)CC1	REAL300004349644	1	53	0.0	-77.02	359.04	10.63	-66.39
O=C([O-])C1=CC=C(CC(=O)N2CCC[N@@H+](C3CCCC3)CC2)C=C1	REAL300004349645	0	50	0.0	-83.19	369.72	11.58	-71.61
O=C([O-])C1=CC=C(CC(=O)N2CCC[N@H+](C3CCCC3)CC2)C=C1	REAL300004349645	1	50	0.0	-83.18	369.96	11.59	-71.59
O=C([O-])C1=CN(CC(=O)N2CCC[N@@H+](C3CCCC3)CC2)N=N1	REAL300004349646	0	46	0.0	-84.27	346.90	7.50	-76.77
O=C([O-])C1=CN(CC(=O)N2CCC[N@H+](C3CCCC3)CC2)N=N1	REAL300004349646	1	46	0.0	-83.60	347.24	7.51	-76.09
CC1=NC(C(=O)N2CCC[N@@H+](C3CCCC3)CC2)=CC=C1C(=O)[O-]	REAL300004349647	0	49	0.0	-60.87	353.98	10.33	-50.54
CC1=NC(C(=O)N2CCC[N@H+](C3CCCC3)CC2)=CC=C1C(=O)[O-]	REAL300004349647	1	49	0.0	-61.04	353.97	10.53	-50.51
O=C([O-])C1=CC(Br)=CC(C(=O)N2CCC[N@@H+](C3CCCC3)CC2)=C1	REAL300004349648	0	47	0.0	-71.63	364.27	11.06	-60.57
O=C([O-])C1=CC(Br)=CC(C(=O)N2CCC[N@H+](C3CCCC3)CC2)=C1	REAL300004349648	1	47	0.0	-60.16	365.62	11.11	-49.05
O=C([O-])C1=CC=C(C(=O)N2CCC[N@@H+](C3CCCC3)CC2)C=C1	REAL300004349649	0	47	0.0	-73.96	337.93	10.33	-63.63
O=C([O-])C1=CC=C(C(=O)N2CCC[N@H+](C3CCCC3)CC2)C=C1	REAL300004349649	1	47	0.0	-73.60	338.76	10.33	-63.27
O=C([O-])[C@@H]1CC[C@H](C(=O)N2CCC[N@@H+](C3CCCC3)CC2)C1	REAL300004349650	0	50	0.0	-78.27	349.33	10.30	-67.97
O=C([O-])[C@@H]1CC[C@H](C(=O)N2CCC[N@H+](C3CCCC3)CC2)C1	REAL300004349650	1	50	0.0	-77.55	352.71	10.35	-67.20
O=C([O-])CC1=CC=CC(C(=O)N2CCC[N@@H+](C3CCCC3)CC2)=C1	REAL300004349651	0	50	0.0	-56.73	366.31	11.30	-45.43
O=C([O-])CC1=CC=CC(C(=O)N2CCC[N@H+](C3CCCC3)CC2)=C1	REAL300004349651	1	50	0.0	-74.18	367.44	11.29	-62.89
O=C([O-])C1=CC=CC=C1C1=CC=CC=C1C(=O)N1CCC[N@@H+](C2CCCC2)CC1	REAL300004349652	0	57	0.0	-76.08	415.32	14.30	-61.78
O=C([O-])C1=CC=CC=C1C1=CC=CC=C1C(=O)N1CCC[N@H+](C2CCCC2)CC1	REAL300004349652	1	57	0.0	-57.78	409.65	13.74	-44.04
O=C([O-])CC1=C(C(=O)N2CCC[N@@H+](C3CCCC3)CC2)C=CO1	REAL300004349653	0	47	0.0	-60.22	347.51	9.58	-50.64
O=C([O-])CC1=C(C(=O)N2CCC[N@H+](C3CCCC3)CC2)C=CO1	REAL300004349653	1	47	0.0	-73.53	347.79	9.56	-63.97
CC1=COC(CC(=O)[O-])=C1C(=O)N1CCC[N@@H+](C2CCCC2)CC1	REAL300004349654	0	50	0.0	-74.48	371.70	10.30	-64.18
CC1=COC(CC(=O)[O-])=C1C(=O)N1CCC[N@H+](C2CCCC2)CC1	REAL300004349654	1	50	0.0	-58.75	370.15	10.22	-48.53
O=C([O-])C1=CC=NC(C(=O)N2CCC[N@@H+](C3CCCC3)CC2)=C1	REAL300004349655	0	46	0.0	-73.27	338.77	9.91	-63.36
O=C([O-])C1=CC=NC(C(=O)N2CCC[N@H+](C3CCCC3)CC2)=C1	REAL300004349655	1	46	0.0	-73.55	337.42	10.04	-63.51
O=C([O-])C12CC(C(=O)N3CCC[N@@H+](C4CCCC4)CC3)(C1)C2	REAL300004349656	0	48	0.0	-69.41	343.09	10.25	-59.16
O=C([O-])C12CC(C(=O)N3CCC[N@H+](C4CCCC4)CC3)(C1)C2	REAL300004349656	1	48	0.0	-69.93	343.44	10.22	-59.71
O=C([O-])C1CCC(CC(=O)N2CCC[N@@H+](C3CCCC3)CC2)CC1	REAL300004349657	0	56	0.0	-77.27	389.87	11.83	-65.44
O=C([O-])C1CCC(CC(=O)N2CCC[N@H+](C3CCCC3)CC2)CC1	REAL300004349657	1	56	0.0	-61.68	381.75	11.57	-50.11
O=C([O-])C12CCC(C(=O)N3CCC[N@@H+](C4CCCC4)CC3)(CC1)C2	REAL300004349658	0	54	0.0	-80.53	371.09	10.94	-69.59
O=C([O-])C12CCC(C(=O)N3CCC[N@H+](C4CCCC4)CC3)(CC1)C2	REAL300004349658	1	54	0.0	-81.16	371.42	10.97	-70.19
O=C([O-])C12CCC(C(=O)N3CCC[N@@H+](C4CCCC4)CC3)(CC1)CC2	REAL300004349659	0	57	0.0	-74.91	378.16	11.15	-63.76
O=C([O-])C12CCC(C(=O)N3CCC[N@H+](C4CCCC4)CC3)(CC1)CC2	REAL300004349659	1	57	0.0	-75.02	379.95	11.20	-63.82
CC(C)(CC(=O)[O-])CC(=O)N1CCC[N@@H+](C2CCCC2)CC1	REAL300004349660	0	52	0.0	-69.80	354.19	10.35	-59.45
CC(C)(CC(=O)[O-])CC(=O)N1CCC[N@H+](C2CCCC2)CC1	REAL300004349660	1	52	0.0	-69.79	354.46	10.34	-59.45
O=C([O-])C1=C2N=CC=C(C(=O)N3CCC[N@@H+](C4CCCC4)CC3)N2N=C1	REAL300004349661	0	49	0.0	-84.07	373.71	9.54	-74.53
O=C([O-])C1=C2N=CC=C(C(=O)N3CCC[N@H+](C4CCCC4)CC3)N2N=C1	REAL300004349661	1	49	0.0	-82.41	373.49	9.55	-72.86
O=C([O-])CC1=C(C(=O)N2CCC[N@@H+](C3CCCC3)CC2)NC2=CC=CC=C21	REAL300004349662	0	54	0.0	-85.97	389.18	12.00	-73.97
O=C([O-])CC1=C(C(=O)N2CCC[N@H+](C3CCCC3)CC2)NC2=CC=CC=C21	REAL300004349662	1	54	0.0	-69.03	396.36	11.04	-57.99
O=C([O-])C1=CC(C(=O)N2CCC[N@@H+](C3CCCC3)CC2)=NO1	REAL300004349663	0	43	0.0	-59.38	322.33	8.76	-50.62
O=C([O-])C1=CC(C(=O)N2CCC[N@H+](C3CCCC3)CC2)=NO1	REAL300004349663	1	43	0.0	-59.25	321.44	8.81	-50.44
O=C([O-])C1(C(=O)N2CCC[N@@H+](C3CCCC3)CC2)CCCC1	REAL300004349664	0	50	0.0	-59.76	336.97	9.80	-49.96
O=C([O-])C1(C(=O)N2CCC[N@H+](C3CCCC3)CC2)CCCC1	REAL300004349664	1	50	0.0	-47.11	339.07	9.85	-37.26
O=C([O-])C1=CC=C2CCCC(CC(=O)N3CCC[N@@H+](C4CCCC4)CC3)C2=C1	REAL300004349665	0	60	0.0	-71.90	423.85	13.83	-58.07
O=C([O-])C1=CC=C2CCCC(CC(=O)N3CCC[N@H+](C4CCCC4)CC3)C2=C1	REAL300004349665	1	60	0.0	-71.76	424.24	13.81	-57.95
CC1=C(C(=O)N2CCC[N@@H+](C3CCCC3)CC2)C=C(C(=O)[O-])O1	REAL300004349666	0	47	0.0	-66.88	349.06	9.82	-57.06
CC1=C(C(=O)N2CCC[N@H+](C3CCCC3)CC2)C=C(C(=O)[O-])O1	REAL300004349666	1	47	0.0	-66.12	348.80	9.78	-56.34
CC1=C(C(=O)[O-])OC(C(=O)N2CCC[N@@H+](C3CCCC3)CC2)=C1	REAL300004349667	0	47	0.0	-53.77	346.68	9.91	-43.86
CC1=C(C(=O)[O-])OC(C(=O)N2CCC[N@H+](C3CCCC3)CC2)=C1	REAL300004349667	1	47	0.0	-52.43	345.04	9.89	-42.54
O=C([O-])C1=CN(CC(=O)N2CCC[N@@H+](C3CCCC3)CC2)N=C1	REAL300004349668	0	47	0.0	-80.22	353.16	8.98	-71.24
O=C([O-])C1=CN(CC(=O)N2CCC[N@H+](C3CCCC3)CC2)N=C1	REAL300004349668	1	47	0.0	-79.75	352.00	8.98	-70.77
O=C([O-])C=CC1=CC=C(C(=O)N2CCC[N@@H+](C3CCCC3)CC2)O1	REAL300004349669	0	48	0.0	-59.64	361.88	10.55	-49.09
O=C([O-])C=CC1=CC=C(C(=O)N2CCC[N@H+](C3CCCC3)CC2)O1	REAL300004349669	1	48	0.0	-59.30	361.45	10.55	-48.75
O=C([O-])C1(C(=O)N2CCC[N@@H+](C3CCCC3)CC2)CC2(CCC2)C1	REAL300004349670	0	54	0.0	-54.13	369.28	11.11	-43.02
O=C([O-])C1(C(=O)N2CCC[N@H+](C3CCCC3)CC2)CC2(CCC2)C1	REAL300004349670	1	54	0.0	-50.11	376.80	11.26	-38.85
O=C([O-])COC1=CC=C(C(=O)N2CCC[N@@H+](C3CCCC3)CC2)C=C1	REAL300004349671	0	51	0.0	-75.32	368.93	10.62	-64.70
O=C([O-])COC1=CC=C(C(=O)N2CCC[N@H+](C3CCCC3)CC2)C=C1	REAL300004349671	1	51	0.0	-75.02	369.84	10.63	-64.39
O=C([O-])C1=NN(C2=CC=CC=C2)C(C(=O)N2CCC[N@@H+](C3CCCC3)CC2)C1	REAL300004349672	0	56	0.0	-83.54	412.16	11.43	-72.11
O=C([O-])C1=NN(C2=CC=CC=C2)C(C(=O)N2CCC[N@H+](C3CCCC3)CC2)C1	REAL300004349672	1	56	0.0	-75.20	410.32	11.30	-63.90
O=C([O-])CSCCC(=O)N1CCC[N@@H+](C2CCCC2)CC1	REAL300004349673	0	47	0.0	-68.82	356.27	10.09	-58.73
O=C([O-])CSCCC(=O)N1CCC[N@H+](C2CCCC2)CC1	REAL300004349673	1	47	0.0	-68.47	355.26	10.10	-58.37
O=C([O-])C1=CC=C(C(=O)N2CCC[N@@H+](C3CCCC3)CC2)N=C1	REAL300004349674	0	46	0.0	-59.42	336.85	10.00	-49.42
O=C([O-])C1=CC=C(C(=O)N2CCC[N@H+](C3CCCC3)CC2)N=C1	REAL300004349674	1	46	0.0	-59.50	337.35	10.02	-49.48
CN1N=C(C(=O)[O-])C=C1C(=O)N1CCC[N@@H+](C2CCCC2)CC1	REAL300004349675	0	47	0.0	-70.25	344.42	8.23	-62.02
CN1N=C(C(=O)[O-])C=C1C(=O)N1CCC[N@H+](C2CCCC2)CC1	REAL300004349675	1	47	0.0	-70.05	344.84	8.23	-61.82
C[C@@H]1C[C@H](C(=O)N2CCC[N@@H+](C3CCCC3)CC2)O[C@H]1C(=O)[O-]	REAL300004349676	0	51	0.0	-75.00	363.81	10.23	-64.77
C[C@@H]1C[C@H](C(=O)N2CCC[N@H+](C3CCCC3)CC2)O[C@H]1C(=O)[O-]	REAL300004349676	1	51	0.0	-79.63	364.08	10.25	-69.38
CC(C)(CCC(=O)[O-])C(=O)N1CCC[N@@H+](C2CCCC2)CC1	REAL300004349677	0	52	0.0	-76.65	351.60	9.78	-66.87
CC(C)(CCC(=O)[O-])C(=O)N1CCC[N@H+](C2CCCC2)CC1	REAL300004349677	1	52	0.0	-76.78	354.38	9.85	-66.93
O=C([O-])CC1=CC=C(C(=O)N2CCC[N@@H+](C3CCCC3)CC2)C=C1	REAL300004349678	0	50	0.0	-70.79	360.11	11.11	-59.68
O=C([O-])CC1=CC=C(C(=O)N2CCC[N@H+](C3CCCC3)CC2)C=C1	REAL300004349678	1	50	0.0	-72.70	360.95	11.10	-61.60
O=C([O-])C=CC1=CC=C(C(=O)N2CCC[N@@H+](C3CCCC3)CC2)C=C1	REAL300004349679	0	51	0.0	-76.69	370.02	11.62	-65.07
O=C([O-])C=CC1=CC=C(C(=O)N2CCC[N@H+](C3CCCC3)CC2)C=C1	REAL300004349679	1	51	0.0	-76.45	370.99	11.64	-64.81
O=C([O-])C1=COC(C=CC(=O)N2CCC[N@@H+](C3CCCC3)CC2)=C1	REAL300004349680	0	48	0.0	-74.71	363.19	10.34	-64.37
O=C([O-])C1=COC(C=CC(=O)N2CCC[N@H+](C3CCCC3)CC2)=C1	REAL300004349680	1	48	0.0	-74.77	363.40	10.31	-64.46
O=C([O-])CCC1=CC=CC=C1C(=O)N1CCC[N@@H+](C2CCCC2)CC1	REAL300004349681	0	53	0.0	-64.08	379.74	11.86	-52.22
O=C([O-])CCC1=CC=CC=C1C(=O)N1CCC[N@H+](C2CCCC2)CC1	REAL300004349681	1	53	0.0	-68.80	382.43	12.03	-56.77
O=C([O-])C1=C(COCC(=O)N2CCC[N@@H+](C3CCCC3)CC2)OC=N1	REAL300004349682	0	50	0.0	-77.21	377.78	6.67	-70.54
O=C([O-])C1=C(COCC(=O)N2CCC[N@H+](C3CCCC3)CC2)OC=N1	REAL300004349682	1	50	0.0	-82.22	379.09	6.66	-75.56
O=C([O-])C1=CC=C(C=CC(=O)N2CCC[N@@H+](C3CCCC3)CC2)O1	REAL300004349683	0	48	0.0	-64.99	364.90	10.71	-54.28
O=C([O-])C1=CC=C(C=CC(=O)N2CCC[N@H+](C3CCCC3)CC2)O1	REAL300004349683	1	48	0.0	-64.97	365.10	10.66	-54.31
O=C([O-])[C@@H]1CC[C@H](C(=O)N2CCC[N@@H+](C3CCCC3)CC2)C1	REAL300004349684	0	50	0.0	-78.27	349.33	10.30	-67.97
O=C([O-])[C@@H]1CC[C@H](C(=O)N2CCC[N@H+](C3CCCC3)CC2)C1	REAL300004349684	1	50	0.0	-77.55	352.71	10.35	-67.20
CC1=CC=C(C(=O)N2CCC[N@@H+](C3CCCC3)CC2)C=C1C(=O)[O-]	REAL300004349685	0	50	0.0	-74.81	360.95	11.07	-63.74
CC1=CC=C(C(=O)N2CCC[N@H+](C3CCCC3)CC2)C=C1C(=O)[O-]	REAL300004349685	1	50	0.0	-76.81	359.07	11.01	-65.80
O=C([O-])C1=CN=CC(C(=O)N2CCC[N@@H+](C3CCCC3)CC2)=C1	REAL300004349686	0	46	0.0	-77.69	333.10	8.44	-69.25
O=C([O-])C1=CN=CC(C(=O)N2CCC[N@H+](C3CCCC3)CC2)=C1	REAL300004349686	1	46	0.0	-60.41	339.43	8.73	-51.68
CC1=NC=C(C(=O)[O-])C=C1C(=O)N1CCC[N@@H+](C2CCCC2)CC1	REAL300004349687	0	49	0.0	-64.11	359.09	9.38	-54.73
CC1=NC=C(C(=O)[O-])C=C1C(=O)N1CCC[N@H+](C2CCCC2)CC1	REAL300004349687	1	49	0.0	-63.85	360.71	9.36	-54.49
O=C([O-])C1=NN(CC(=O)N2CCC[N@@H+](C3CCCC3)CC2)C=C1	REAL300004349688	0	47	0.0	-92.29	351.14	9.02	-83.27
O=C([O-])C1=NN(CC(=O)N2CCC[N@H+](C3CCCC3)CC2)C=C1	REAL300004349688	1	47	0.0	-87.81	351.58	9.04	-78.77
O=C([O-])C1=NN(CCCC(=O)N2CCC[N@@H+](C3CCCC3)CC2)C=C1	REAL300004349689	0	53	0.0	-92.14	396.13	10.44	-81.70
O=C([O-])C1=NN(CCCC(=O)N2CCC[N@H+](C3CCCC3)CC2)C=C1	REAL300004349689	1	53	0.0	-88.96	395.01	10.44	-78.52
O=C([O-])CC[C@@H]1CC[C@H](C(=O)N2CCC[N@@H+](C3CCCC3)CC2)O1	REAL300004349690	0	54	0.0	-79.54	385.51	10.65	-68.89
O=C([O-])CC[C@@H]1CC[C@H](C(=O)N2CCC[N@H+](C3CCCC3)CC2)O1	REAL300004349690	1	54	0.0	-80.77	384.65	10.62	-70.15
O=C([O-])[C@@H]1CO[C@H](CCC(=O)N2CCC[N@@H+](C3CCCC3)CC2)C1	REAL300004349691	0	54	0.0	-71.36	387.23	9.74	-61.62
O=C([O-])[C@@H]1CO[C@H](CCC(=O)N2CCC[N@H+](C3CCCC3)CC2)C1	REAL300004349691	1	54	0.0	-68.82	387.49	9.71	-59.11
CC1=C(C(=O)N2CCC[N@@H+](C3CCCC3)CC2)OC(C(=O)[O-])=C1	REAL300004349692	0	47	0.0	-52.96	344.82	9.98	-42.98
CC1=C(C(=O)N2CCC[N@H+](C3CCCC3)CC2)OC(C(=O)[O-])=C1	REAL300004349692	1	47	0.0	-52.45	344.93	9.98	-42.47
O=C([O-])[C@H]1C2C=CC(CC2)[C@H]1C(=O)N1CCC[N@@H+](C2CCCC2)CC1	REAL300004349693	0	55	0.0	-53.97	362.70	12.08	-41.89
O=C([O-])[C@H]1C2C=CC(CC2)[C@H]1C(=O)N1CCC[N@H+](C2CCCC2)CC1	REAL300004349693	1	55	0.0	-66.16	373.61	11.76	-54.40
O=C([O-])[C@@H]1CCCC[C@@H]1C(=O)N1CCC[N@@H+](C2CCCC2)CC1	REAL300004349694	0	53	0.0	-69.32	356.32	11.10	-58.22
O=C([O-])[C@@H]1CCCC[C@@H]1C(=O)N1CCC[N@H+](C2CCCC2)CC1	REAL300004349694	1	53	0.0	-62.87	359.27	10.82	-52.05
O=C([O-])C1CCCN(CC(=O)N2CCC[N@@H+](C3CCCC3)CC2)C1	REAL300004349695	1	55	0.0	-75.35	379.95	8.54	-66.81
O=C([O-])C1CCCN(CC(=O)N2CCC[N@H+](C3CCCC3)CC2)C1	REAL300004349695	1	55	0.0	-69.95	384.62	8.89	-61.06
O=C([O-])C1(C(=O)N2CCC[N@@H+](C3CCCC3)CC2)CC1C1=CC=CC=C1	REAL300004349696	0	54	0.0	-38.38	377.33	12.20	-26.18
O=C([O-])C1(C(=O)N2CCC[N@H+](C3CCCC3)CC2)CC1C1=CC=CC=C1	REAL300004349696	1	54	0.0	-68.68	387.85	12.31	-56.37
O=C([O-])CC1=C(C(=O)N2CCC[N@@H+](C3CCCC3)CC2)NC2=CC=CC=C21	REAL300004349697	0	54	0.0	-85.97	389.18	12.00	-73.97
O=C([O-])CC1=C(C(=O)N2CCC[N@H+](C3CCCC3)CC2)NC2=CC=CC=C21	REAL300004349697	1	54	0.0	-69.03	396.36	11.04	-57.99
O=C([O-])C1=CN(CC(=O)N2CCC[N@@H+](C3CCCC3)CC2)C2=CC=CC=C12	REAL300004349698	0	54	0.0	-94.30	404.45	12.96	-81.34
O=C([O-])C1=CN(CC(=O)N2CCC[N@H+](C3CCCC3)CC2)C2=CC=CC=C12	REAL300004349698	1	54	0.0	-89.17	403.53	12.99	-76.18
O=C([O-])C1CC12CC(C(=O)N1CCC[N@@H+](C3CCCC3)CC1)C2	REAL300004349699	0	51	0.0	-79.25	367.28	11.22	-68.03
O=C([O-])C1CC12CC(C(=O)N1CCC[N@H+](C3CCCC3)CC1)C2	REAL300004349699	1	51	0.0	-71.57	367.62	11.23	-60.34
CC(C)[C@@]1(C(=O)[O-])C[C@@H]1C(=O)N1CCC[N@@H+](C2CCCC2)CC1	REAL300004349700	0	53	0.0	-61.23	374.64	10.98	-50.25
CC(C)[C@@]1(C(=O)[O-])C[C@@H]1C(=O)N1CCC[N@H+](C2CCCC2)CC1	REAL300004349700	1	53	0.0	-77.08	376.05	11.74	-65.34
CC1=CC=C(C(=O)[O-])C=C1C(=O)N1CCC[N@@H+](C2CCCC2)CC1	REAL300004349701	0	50	0.0	-65.73	363.53	11.13	-54.60
CC1=CC=C(C(=O)[O-])C=C1C(=O)N1CCC[N@H+](C2CCCC2)CC1	REAL300004349701	1	50	0.0	-66.30	364.08	11.12	-55.18
CC1(C(=O)[O-])CC(C(=O)N2CCC[N@@H+](C3CCCC3)CC2)C1	REAL300004349702	0	50	0.0	-71.65	354.93	10.27	-61.38
CC1(C(=O)[O-])CC(C(=O)N2CCC[N@H+](C3CCCC3)CC2)C1	REAL300004349702	1	50	0.0	-76.94	356.24	10.30	-66.64
O=C([O-])C1=C(C(=O)N2CCC[N@@H+](C3CCCC3)CC2)C=CS1	REAL300004349703	0	44	0.0	-66.18	332.68	10.47	-55.71
O=C([O-])C1=C(C(=O)N2CCC[N@H+](C3CCCC3)CC2)C=CS1	REAL300004349703	1	44	0.0	-65.82	334.66	10.52	-55.30
O=C([O-])C1=NNC(C(=O)N2CCC[N@@H+](C3CCCC3)CC2)=C1	REAL300004349704	0	44	0.0	-78.52	322.03	7.38	-71.14
O=C([O-])C1=NNC(C(=O)N2CCC[N@H+](C3CCCC3)CC2)=C1	REAL300004349704	1	44	0.0	-76.56	325.78	7.38	-69.18
CC1=C(C(=O)[O-])C=NC=C1C(=O)N1CCC[N@@H+](C2CCCC2)CC1	REAL300004349705	0	49	0.0	-67.06	354.09	9.24	-57.82
CC1=C(C(=O)[O-])C=NC=C1C(=O)N1CCC[N@H+](C2CCCC2)CC1	REAL300004349705	1	49	0.0	-67.00	354.80	9.20	-57.80
CC1=CC(C(=O)[O-])=CC=C1C(=O)N1CCC[N@@H+](C2CCCC2)CC1	REAL300004349706	0	50	0.0	-71.47	363.51	11.13	-60.34
CC1=CC(C(=O)[O-])=CC=C1C(=O)N1CCC[N@H+](C2CCCC2)CC1	REAL300004349706	1	50	0.0	-71.23	364.88	11.18	-60.05
O=C([O-])C1=CC=C(C(=O)N2CCC[N@@H+](C3CCCC3)CC2)C(Cl)=C1	REAL300004349707	0	47	0.0	-68.29	361.44	11.06	-57.23
O=C([O-])C1=CC=C(C(=O)N2CCC[N@H+](C3CCCC3)CC2)C(Cl)=C1	REAL300004349707	1	47	0.0	-68.34	361.94	11.07	-57.27
O=C([O-])C1CC2(C1)CC(C(=O)N1CCC[N@@H+](C3CCCC3)CC1)C2	REAL300004349708	0	54	0.0	-71.57	384.23	11.69	-59.88
O=C([O-])C1CC2(C1)CC(C(=O)N1CCC[N@H+](C3CCCC3)CC1)C2	REAL300004349708	1	54	0.0	-74.23	385.76	11.72	-62.51
COC1=CC(C(=O)[O-])=NC(C(=O)N2CCC[N@@H+](C3CCCC3)CC2)=C1	REAL300004349709	0	50	0.0	-43.69	364.71	9.21	-34.48
COC1=CC(C(=O)[O-])=NC(C(=O)N2CCC[N@H+](C3CCCC3)CC2)=C1	REAL300004349709	1	50	0.0	-44.03	365.40	9.24	-34.79
CN1C(C(=O)[O-])=CC=C1C(=O)N1CCC[N@@H+](C2CCCC2)CC1	REAL300004349710	0	48	0.0	-71.76	343.83	9.73	-62.03
CN1C(C(=O)[O-])=CC=C1C(=O)N1CCC[N@H+](C2CCCC2)CC1	REAL300004349710	1	48	0.0	-71.46	344.79	9.74	-61.72
O=C([O-])C1(C(=O)N2CCC[N@@H+](C3CCCC3)CC2)CC=CC1	REAL300004349711	0	48	0.0	-58.18	329.86	9.76	-48.42
O=C([O-])C1(C(=O)N2CCC[N@H+](C3CCCC3)CC2)CC=CC1	REAL300004349711	1	48	0.0	-47.17	332.32	9.75	-37.42
O=C([O-])CCC1=CC=C(C(=O)N2CCC[N@@H+](C3CCCC3)CC2)C=C1	REAL300004349712	0	53	0.0	-74.90	381.50	11.92	-62.98
O=C([O-])CCC1=CC=C(C(=O)N2CCC[N@H+](C3CCCC3)CC2)C=C1	REAL300004349712	1	53	0.0	-74.92	382.35	11.91	-63.01
CC1=NNC(C(=O)N2CCC[N@@H+](C3CCCC3)CC2)=C1C(=O)[O-]	REAL300004349713	0	47	0.0	-62.61	347.25	7.46	-55.15
CC1=NNC(C(=O)N2CCC[N@H+](C3CCCC3)CC2)=C1C(=O)[O-]	REAL300004349713	1	47	0.0	-60.82	347.99	7.59	-53.23
CC1=C(C(=O)[O-])C(C(=O)N2CCC[N@@H+](C3CCCC3)CC2)=NN1	REAL300004349713	1	47	0.0	-76.54	338.59	9.12	-67.42
CC1=C(C(=O)[O-])C(C(=O)N2CCC[N@H+](C3CCCC3)CC2)=NN1	REAL300004349713	1	47	0.0	-77.30	338.76	9.16	-68.14
O=C([O-])CC1(CC(=O)N2CCC[N@@H+](C3CCCC3)CC2)CC1	REAL300004349714	0	50	0.0	-64.82	358.75	10.65	-54.17
O=C([O-])CC1(CC(=O)N2CCC[N@H+](C3CCCC3)CC2)CC1	REAL300004349714	1	50	0.0	-59.52	358.99	10.64	-48.88
O=C([O-])C1C(F)(F)C12CC(C(=O)N1CCC[N@@H+](C3CCCC3)CC1)C2	REAL300004349715	0	51	0.0	-76.88	376.30	11.26	-65.62
O=C([O-])C1C(F)(F)C12CC(C(=O)N1CCC[N@H+](C3CCCC3)CC1)C2	REAL300004349715	1	51	0.0	-68.79	378.92	11.36	-57.43
O=C([O-])C1=NC(C(=O)N2CCC[N@@H+](C3CCCC3)CC2)=CS1	REAL300004349716	0	43	0.0	-45.60	329.46	8.83	-36.77
O=C([O-])C1=NC(C(=O)N2CCC[N@H+](C3CCCC3)CC2)=CS1	REAL300004349716	1	43	0.0	-46.17	330.67	8.71	-37.46
CC1=C(C(=O)N2CCC[N@@H+](C3CCCC3)CC2)C=C(C(=O)[O-])S1	REAL300004349717	0	47	0.0	-66.21	359.04	10.45	-55.76
CC1=C(C(=O)N2CCC[N@H+](C3CCCC3)CC2)C=C(C(=O)[O-])S1	REAL300004349717	1	47	0.0	-55.85	348.36	10.12	-45.73
O=C([O-])C1=CC2=C(S1)SC(C(=O)N1CCC[N@@H+](C3CCCC3)CC1)=C2	REAL300004349718	0	47	0.0	-79.64	367.06	10.83	-68.81
O=C([O-])C1=CC2=C(S1)SC(C(=O)N1CCC[N@H+](C3CCCC3)CC1)=C2	REAL300004349718	1	47	0.0	-80.99	366.09	10.74	-70.25
COC1=CC(C(=O)[O-])=C(Cl)C(C(=O)N2CCC[N@@H+](C3CCCC3)CC2)=C1	REAL300004349719	0	51	0.0	-68.29	385.26	10.20	-58.09
COC1=CC(C(=O)[O-])=C(Cl)C(C(=O)N2CCC[N@H+](C3CCCC3)CC2)=C1	REAL300004349719	1	51	0.0	-68.44	387.09	10.25	-58.19
CC1=C(C(=O)[O-])C=CC(F)=C1C(=O)N1CCC[N@@H+](C2CCCC2)CC1	REAL300004349720	0	50	0.0	-66.30	372.62	11.25	-55.05
CC1=C(C(=O)[O-])C=CC(F)=C1C(=O)N1CCC[N@H+](C2CCCC2)CC1	REAL300004349720	1	50	0.0	-60.43	365.82	11.03	-49.40
O=C([O-])C1=C2C=C(C(=O)N3CCC[N@@H+](C4CCCC4)CC3)SC2=CC=C1	REAL300004349721	0	50	0.0	-90.81	370.91	11.40	-79.41
O=C([O-])C1=C2C=C(C(=O)N3CCC[N@H+](C4CCCC4)CC3)SC2=CC=C1	REAL300004349721	1	50	0.0	-90.82	371.47	11.45	-79.37
O=C([O-])C1=NC=CC=C1CCC(=O)N1CCC[N@@H+](C2CCCC2)CC1	REAL300004349722	0	52	0.0	-75.19	378.89	10.37	-64.82
O=C([O-])C1=NC=CC=C1CCC(=O)N1CCC[N@H+](C2CCCC2)CC1	REAL300004349722	1	52	0.0	-66.02	379.11	10.39	-55.63
O=C([O-])C12CC(C(=O)N3CCC[N@@H+](C4CCCC4)CC3)(C1)OC2	REAL300004349723	0	49	0.0	-65.57	349.78	8.68	-56.89
O=C([O-])C12CC(C(=O)N3CCC[N@H+](C4CCCC4)CC3)(C1)OC2	REAL300004349723	1	49	0.0	-65.60	350.35	8.66	-56.94
O=C([O-])C1=CC=C(/C=C/C(=O)N2CCC[N@@H+](C3CCCC3)CC2)C=C1	REAL300004349724	0	51	0.0	-79.00	379.59	12.10	-66.90
O=C([O-])C1=CC=C(/C=C/C(=O)N2CCC[N@H+](C3CCCC3)CC2)C=C1	REAL300004349724	1	51	0.0	-78.83	379.04	12.06	-66.77
O=C([O-])C1(C(=O)N2CCC[N@@H+](C3CCCC3)CC2)CC2(CCC2)C1	REAL300004349725	0	54	0.0	-54.13	369.28	11.11	-43.02
O=C([O-])C1(C(=O)N2CCC[N@H+](C3CCCC3)CC2)CC2(CCC2)C1	REAL300004349725	1	54	0.0	-50.11	376.80	11.26	-38.85
CN1N=CC(C(=O)[O-])=C1C(=O)N1CCC[N@@H+](C2CCCC2)CC1	REAL300004349726	0	47	0.0	-72.08	351.70	8.25	-63.83
CN1N=CC(C(=O)[O-])=C1C(=O)N1CCC[N@H+](C2CCCC2)CC1	REAL300004349726	1	47	0.0	-62.09	351.37	8.18	-53.91
O=C([O-])C1=CSC2=C1NC(C(=O)N1CCC[N@@H+](C3CCCC3)CC1)=C2	REAL300004349727	0	48	0.0	-56.04	362.34	10.28	-45.76
O=C([O-])C1=CSC2=C1NC(C(=O)N1CCC[N@H+](C3CCCC3)CC1)=C2	REAL300004349727	1	48	0.0	-63.26	367.32	10.13	-53.13
O=C([O-])C1=CC2=C(C=C(C(=O)N3CCC[N@@H+](C4CCCC4)CC3)N2)S1	REAL300004349728	0	48	0.0	-74.26	366.80	10.24	-64.02
O=C([O-])C1=CC2=C(C=C(C(=O)N3CCC[N@H+](C4CCCC4)CC3)N2)S1	REAL300004349728	1	48	0.0	-74.79	362.94	10.44	-64.35
O=C([O-])C1=COC2=C1NC(C(=O)N1CCC[N@@H+](C3CCCC3)CC1)=C2	REAL300004349729	0	48	0.0	-59.52	354.58	9.36	-50.16
O=C([O-])C1=COC2=C1NC(C(=O)N1CCC[N@H+](C3CCCC3)CC1)=C2	REAL300004349729	1	48	0.0	-59.08	354.18	9.44	-49.64
CC1=C(C(=O)[O-])C=CC=C1C(=O)N1CCC[N@@H+](C2CCCC2)CC1	REAL300004349730	0	50	0.0	-71.46	359.07	11.10	-60.36
CC1=C(C(=O)[O-])C=CC=C1C(=O)N1CCC[N@H+](C2CCCC2)CC1	REAL300004349730	1	50	0.0	-71.67	359.35	11.05	-60.62
O=C([O-])C1=CC=C(C=CC(=O)N2CCC[N@@H+](C3CCCC3)CC2)C=N1	REAL300004349731	0	50	0.0	-78.86	374.59	10.32	-68.54
O=C([O-])C1=CC=C(C=CC(=O)N2CCC[N@H+](C3CCCC3)CC2)C=N1	REAL300004349731	1	50	0.0	-78.89	374.93	10.31	-68.58
C=C1CCC1(C(=O)[O-])C(=O)N1CCC[N@@H+](C2CCCC2)CC1	REAL300004349732	0	48	0.0	-58.29	342.49	9.98	-48.31
C=C1CCC1(C(=O)[O-])C(=O)N1CCC[N@H+](C2CCCC2)CC1	REAL300004349732	1	48	0.0	-59.60	332.90	9.53	-50.07
O=C([O-])C1=CSC(C(=O)N2CCC[N@@H+](C3CCCC3)CC2)=C1	REAL300004349733	0	44	0.0	-84.11	330.35	9.28	-74.83
O=C([O-])C1=CSC(C(=O)N2CCC[N@H+](C3CCCC3)CC2)=C1	REAL300004349733	1	44	0.0	-85.56	329.55	9.21	-76.35
O=C([O-])[C@H]1[C@@H]2CC[C@@H](O2)[C@H]1C(=O)N1CCC[N@@H+](C2CCCC2)CC1	REAL300004349734	0	52	0.0	-68.22	364.02	9.15	-59.07
O=C([O-])[C@H]1[C@@H]2CC[C@@H](O2)[C@H]1C(=O)N1CCC[N@H+](C2CCCC2)CC1	REAL300004349734	1	52	0.0	-54.94	357.68	9.70	-45.24
O=C([O-])C1=CC=CC2=C(C(=O)N3CCC[N@@H+](C4CCCC4)CC3)C=CC=C12	REAL300004349735	0	53	0.0	-75.21	383.56	12.59	-62.62
O=C([O-])C1=CC=CC2=C(C(=O)N3CCC[N@H+](C4CCCC4)CC3)C=CC=C12	REAL300004349735	1	53	0.0	-75.39	385.61	12.64	-62.75
CC(C)[C@]1(C(=O)N2CCC[N@@H+](C3CCCC3)CC2)C[C@H]1C(=O)[O-]	REAL300004349736	0	53	0.0	-74.49	357.13	11.10	-63.39
CC(C)[C@]1(C(=O)N2CCC[N@H+](C3CCCC3)CC2)C[C@H]1C(=O)[O-]	REAL300004349736	1	53	0.0	-61.23	363.96	10.42	-50.81
CC1=CC(C(=O)[O-])=CC=C1CC(=O)N1CCC[N@@H+](C2CCCC2)CC1	REAL300004349737	0	53	0.0	-85.72	387.80	12.04	-73.68
CC1=CC(C(=O)[O-])=CC=C1CC(=O)N1CCC[N@H+](C2CCCC2)CC1	REAL300004349737	1	53	0.0	-84.50	386.66	12.03	-72.47
O=C([O-])C1=CSC(CC(=O)N2CCC[N@@H+](C3CCCC3)CC2)=C1	REAL300004349738	0	47	0.0	-77.77	362.64	10.71	-67.06
O=C([O-])C1=CSC(CC(=O)N2CCC[N@H+](C3CCCC3)CC2)=C1	REAL300004349738	1	47	0.0	-81.38	361.51	10.72	-70.66
O=C([O-])C1=CC=C(CC(=O)N2CCC[N@@H+](C3CCCC3)CC2)C=C1F	REAL300004349739	0	50	0.0	-86.61	374.28	11.60	-75.01
O=C([O-])C1=CC=C(CC(=O)N2CCC[N@H+](C3CCCC3)CC2)C=C1F	REAL300004349739	1	50	0.0	-85.76	374.64	11.61	-74.15
CC1(C)[C@H](C(=O)[O-])[C@@H]1C(=O)N1CCC[N@@H+](C2CCCC2)CC1	REAL300004349740	0	50	0.0	-69.33	350.57	10.42	-58.91
CC1(C)[C@H](C(=O)[O-])[C@@H]1C(=O)N1CCC[N@H+](C2CCCC2)CC1	REAL300004349740	1	50	0.0	-55.26	349.31	10.29	-44.97
O=C([O-])C1=C2CCCCC2=C(C(=O)N2CCC[N@@H+](C3CCCC3)CC2)S1	REAL300004349741	0	54	0.0	-64.99	390.61	11.94	-53.05
O=C([O-])C1=C2CCCCC2=C(C(=O)N2CCC[N@H+](C3CCCC3)CC2)S1	REAL300004349741	1	54	0.0	-64.89	385.16	11.70	-53.19
O=C([O-])C12CCC(C(=O)N3CCC[N@@H+](C4CCCC4)CC3)(CC1)CC2	REAL300004349742	0	57	0.0	-74.91	378.16	11.15	-63.76
O=C([O-])C12CCC(C(=O)N3CCC[N@H+](C4CCCC4)CC3)(CC1)CC2	REAL300004349742	1	57	0.0	-75.02	379.95	11.20	-63.82
CCS(=O)(=O)NCCCNC(=O)C[N@@H+]1CCCC(C(=O)[O-])C1	REAL300004349819	0	47	0.0	-57.93	377.65	2.21	-55.72
CCS(=O)(=O)NCCCNC(=O)C[N@H+]1CCCC(C(=O)[O-])C1	REAL300004349819	1	47	0.0	-58.23	378.30	2.23	-56.00
O=C([O-])C1CCC[N@H+](CC(=O)N2CCCCC2C2=NC=CN2)C1	REAL300004349923	0	47	0.0	-50.10	348.27	7.36	-42.74
O=C([O-])C1CCC[N@@H+](CC(=O)N2CCCCC2C2=NC=CN2)C1	REAL300004349923	1	47	0.0	-48.71	341.68	7.36	-41.35
CC(C)C(NC(=O)C[N@@H+]1CCCC(C(=O)[O-])C1)C1=NC(C2=CC=NC=C2)=NO1	REAL300004350020	1	53	0.0	-51.45	408.40	5.73	-45.72
CC(C)C(NC(=O)C[N@H+]1CCCC(C(=O)[O-])C1)C1=NC(C2=CC=NC=C2)=NO1	REAL300004350020	1	53	0.0	-52.56	412.13	6.44	-46.12
CC(C)C(NC(=O)C[N@@H+]1CCCC(C(=O)[O-])C1)C1=NC(C2=CC=CN=C2)=NO1	REAL300004350116	1	53	0.0	-51.98	411.41	5.89	-46.09
CC(C)C(NC(=O)C[N@H+]1CCCC(C(=O)[O-])C1)C1=NC(C2=CC=CN=C2)=NO1	REAL300004350116	1	53	0.0	-50.21	405.76	6.45	-43.76
O=C([O-])C1CCC[N@H+](CC(=O)NC2=CC(F)=CC(N3CCOCC3)=C2)C1	REAL300004350228	0	50	0.0	-54.71	374.84	6.23	-48.48
O=C([O-])C1CCC[N@@H+](CC(=O)NC2=CC(F)=CC(N3CCOCC3)=C2)C1	REAL300004350228	1	50	0.0	-50.60	374.35	5.76	-44.84
O=C([O-])C1CCC[N@H+](CC(=O)NC2=CC=C(C3=NC=CN3)C=C2)C1	REAL300004350348	0	44	0.0	-56.34	349.57	7.82	-48.52
O=C([O-])C1CCC[N@@H+](CC(=O)NC2=CC=C(C3=NC=CN3)C=C2)C1	REAL300004350348	1	44	0.0	-55.44	349.37	7.83	-47.61
O=C([O-])C1CCC[N@H+](CC(=O)NC2=CC=CC(C3=NC=CN3)=C2)C1	REAL300004350460	0	44	0.0	-59.98	343.18	7.86	-52.12
O=C([O-])C1CCC[N@@H+](CC(=O)NC2=CC=CC(C3=NC=CN3)=C2)C1	REAL300004350460	1	44	0.0	-55.75	348.95	7.80	-47.95
CCC(NC(=O)C[N@@H+]1CCCC(C(=O)[O-])C1)C1=NN=C2CCCCCN21	REAL300004350570	0	55	0.0	-51.15	394.44	8.53	-42.62
CCC(NC(=O)C[N@H+]1CCCC(C(=O)[O-])C1)C1=NN=C2CCCCCN21	REAL300004350570	1	55	0.0	-47.79	395.19	8.99	-38.80
O=C([O-])C1CCC[N@H+](CC(=O)N2CCCC(C3=NN=C(C4CC4)N3)C2)C1	REAL300004350690	0	53	0.0	-53.29	392.79	9.34	-43.95
O=C([O-])C1CCC[N@@H+](CC(=O)N2CCCC(C3=NN=C(C4CC4)N3)C2)C1	REAL300004350690	1	53	0.0	-57.23	399.47	9.81	-47.42
CC1=NN=C(C2CCCN(C(=O)C[N@@H+]3CCCC(C(=O)[O-])C3)C2)N1	REAL300004350817	0	49	0.0	-58.13	369.03	8.28	-49.85
CC1=NN=C(C2CCCN(C(=O)C[N@H+]3CCCC(C(=O)[O-])C3)C2)N1	REAL300004350817	1	49	0.0	-53.82	362.37	7.83	-45.99
CN(C)C1=CC=CC=C1CNC(=O)C[N@@H+]1CCCC(C(=O)[O-])C1	REAL300004350922	0	48	0.0	-46.61	363.99	7.24	-39.37
CN(C)C1=CC=CC=C1CNC(=O)C[N@H+]1CCCC(C(=O)[O-])C1	REAL300004350922	1	48	0.0	-47.11	370.19	7.25	-39.86
O=C([O-])C1CCC[N@H+](CC(=O)NC2=CC=CC(OCC3=CSC=N3)=C2)C1	REAL300004351042	0	47	0.0	-51.92	379.12	7.69	-44.23
O=C([O-])C1CCC[N@@H+](CC(=O)NC2=CC=CC(OCC3=CSC=N3)=C2)C1	REAL300004351042	1	47	0.0	-53.29	384.59	7.66	-45.63
O=C([O-])C1=CC=C(C(=O)NC2=CC=C3NC(CC[NH+]4CCOCC4)=NC3=C2)C=C1	REAL300004351090	1	51	0.0	-85.52	409.24	7.96	-77.56
O=C([O-])C1=CC=CC(C(=O)NC2=CC=C3NC(CC[NH+]4CCOCC4)=NC3=C2)=C1	REAL300004351091	1	51	0.0	-94.92	409.26	7.96	-86.96
O=C([O-])C1=CC=CC(C(=O)NC2=CC=C3NC(CC[NH+]4CCOCC4)=NC3=C2)=N1	REAL300004351092	1	50	0.0	-81.47	407.35	6.24	-75.23
O=C([O-])C1=CC(C(=O)NC2=CC=C3NC(CC[NH+]4CCOCC4)=NC3=C2)=CC=N1	REAL300004351093	1	50	0.0	-96.52	405.34	6.20	-90.32
O=C([O-])C1=CC=C(C(=O)NC2=CC=C3NC(CC[NH+]4CCOCC4)=NC3=C2)O1	REAL300004351094	1	48	0.0	-77.68	395.34	6.38	-71.30
O=C([O-])C1(C(=O)NC2=CC=C3NC(CC[NH+]4CCOCC4)=NC3=C2)CC1	REAL300004351095	1	48	0.0	-76.11	382.04	6.50	-69.61
O=C([O-])C1(C(=O)NC2=CC=C3NC(CC[NH+]4CCOCC4)=NC3=C2)CC1	REAL300004351096	1	48	0.0	-76.11	382.04	6.50	-69.61
O=C([O-])C1=CC=C(C(=O)NC2=CC=C3NC(CC[NH+]4CCOCC4)=NC3=C2)C=N1	REAL300004351097	1	50	0.0	-85.13	405.09	6.18	-78.95
O=C([O-])C1=CC=C(C(=O)NC2=CC=C3NC(CC[NH+]4CCOCC4)=NC3=C2)N=C1	REAL300004351098	1	50	0.0	-77.47	406.64	6.24	-71.23
CC(C)(CC(=O)[O-])CC(=O)NC1=CC=C2NC(CC[NH+]3CCOCC3)=NC2=C1	REAL300004351099	1	56	0.0	-84.19	418.37	7.39	-76.80
O=C([O-])C1=CN=C(C(=O)NC2=CC=C3NC(CC[NH+]4CCOCC4)=NC3=C2)C=N1	REAL300004351100	1	49	0.0	-78.88	402.21	4.38	-74.50
O=C([O-])C1=CN(CC(=O)NC2=CC=C3NC(CC[NH+]4CCOCC4)=NC3=C2)N=N1	REAL300004351101	1	50	0.0	-96.91	411.03	4.63	-92.28
O=C([O-])C1=CC=C(C(=O)NC2=CC=C3NC(CC[NH+]4CCOCC4)=NC3=C2)C=C1	REAL300004351102	1	51	0.0	-85.52	409.24	7.96	-77.56
O=C([O-])[C@@H]1CC[C@H](C(=O)NC2=CC=C3NC(CC[NH+]4CCOCC4)=NC3=C2)C1	REAL300004351103	1	54	0.0	-91.83	416.43	7.54	-84.29
O=C([O-])CC1=C(C(=O)NC2=CC=C3NC(CC[NH+]4CCOCC4)=NC3=C2)C=CO1	REAL300004351104	1	51	0.0	-90.02	411.70	6.89	-83.13
O=C([O-])C1=CC=NC(C(=O)NC2=CC=C3NC(CC[NH+]4CCOCC4)=NC3=C2)=C1	REAL300004351105	1	50	0.0	-83.21	406.52	6.27	-76.94
O=C([O-])C12CC(C(=O)NC3=CC=C4NC(CC[NH+]5CCOCC5)=NC4=C3)(C1)C2	REAL300004351106	1	52	0.0	-82.88	412.36	7.56	-75.32
O=C([O-])C1(C(=O)NC2=CC=C3NC(CC[NH+]4CCOCC4)=NC3=C2)CCC1	REAL300004351107	1	51	0.0	-76.55	394.73	7.01	-69.54
CC(C)(C(=O)[O-])C(=O)NC1=CC=C2NC(CC[NH+]3CCOCC3)=NC2=C1	REAL300004351108	1	50	0.0	-88.67	388.85	7.05	-81.62
CC(C)(CC(=O)[O-])CC(=O)NC1=CC=C2NC(CC[NH+]3CCOCC3)=NC2=C1	REAL300004351109	1	56	0.0	-84.19	418.37	7.39	-76.80
O=C([O-])CCCC(=O)NC1=CC=C2NC(CC[NH+]3CCOCC3)=NC2=C1	REAL300004351110	1	50	0.0	-87.97	396.01	6.57	-81.40
CC(CC(=O)[O-])CC(=O)NC1=CC=C2NC(CC[NH+]3CCOCC3)=NC2=C1	REAL300004351111	1	53	0.0	-85.86	408.34	7.03	-78.83
O=C([O-])C1=CC(C(=O)NC2=CC=C3NC(CC[NH+]4CCOCC4)=NC3=C2)=NO1	REAL300004351112	1	47	0.0	-75.17	390.09	5.54	-69.63
O=C([O-])C1(C(=O)NC2=CC=C3NC(CC[NH+]4CCOCC4)=NC3=C2)CCCC1	REAL300004351113	1	54	0.0	-78.83	410.99	7.54	-71.29
CC1=C(C(=O)NC2=CC=C3NC(CC[NH+]4CCOCC4)=NC3=C2)C=C(C(=O)[O-])O1	REAL300004351114	1	51	0.0	-81.17	412.38	7.11	-74.06
CC1=C(C(=O)[O-])OC(C(=O)NC2=CC=C3NC(CC[NH+]4CCOCC4)=NC3=C2)=C1	REAL300004351115	1	51	0.0	-78.59	413.57	6.96	-71.63
O=C([O-])C1=CN(CC(=O)NC2=CC=C3NC(CC[NH+]4CCOCC4)=NC3=C2)N=C1	REAL300004351116	1	51	0.0	-93.37	415.97	6.12	-87.25
O=C([O-])CSCCC(=O)NC1=CC=C2NC(CC[NH+]3CCOCC3)=NC2=C1	REAL300004351117	1	51	0.0	-83.07	419.04	7.16	-75.91
O=C([O-])C1=CC=C(C(=O)NC2=CC=C3NC(CC[NH+]4CCOCC4)=NC3=C2)N=C1	REAL300004351118	1	50	0.0	-77.47	406.64	6.24	-71.23
O=C([O-])COCC(=O)NC1=CC=C2NC(CC[NH+]3CCOCC3)=NC2=C1	REAL300004351119	1	48	0.0	-90.40	388.14	5.75	-84.65
CN1N=C(C(=O)[O-])C=C1C(=O)NC1=CC=C2NC(CC[NH+]3CCOCC3)=NC2=C1	REAL300004351120	1	51	0.0	-91.58	409.34	5.81	-85.77
CC(C)(CCC(=O)[O-])C(=O)NC1=CC=C2NC(CC[NH+]3CCOCC3)=NC2=C1	REAL300004351121	1	56	0.0	-90.47	427.26	7.51	-82.96
O=C([O-])[C@@H]1CC[C@H](C(=O)NC2=CC=C3NC(CC[NH+]4CCOCC4)=NC3=C2)C1	REAL300004351122	1	54	0.0	-91.83	416.43	7.54	-84.29
O=C([O-])C1=CN=CC(C(=O)NC2=CC=C3NC(CC[NH+]4CCOCC4)=NC3=C2)=C1	REAL300004351123	1	50	0.0	-87.08	404.41	6.16	-80.92
O=C([O-])C1=NN(CC(=O)NC2=CC=C3NC(CC[NH+]4CCOCC4)=NC3=C2)C=C1	REAL300004351124	1	51	0.0	-104.74	415.29	6.13	-98.61
O=C([O-])[C@@H]1CC[C@@H]1C(=O)NC1=CC=C2NC(CC[NH+]3CCOCC3)=NC2=C1	REAL300004351125	1	51	0.0	-82.76	396.57	6.77	-75.99
O=C([O-])[C@@H]1CC[C@@H]1C(=O)NC1=CC=C2NC(CC[NH+]3CCOCC3)=NC2=C1	REAL300004351126	1	51	0.0	-82.76	396.57	6.77	-75.99
O=C([O-])[C@@H]1C[C@@H]1C(=O)NC1=CC=C2NC(CC[NH+]3CCOCC3)=NC2=C1	REAL300004351127	1	48	0.0	-93.80	381.22	7.35	-86.45
CC1=C(C(=O)NC2=CC=C3NC(CC[NH+]4CCOCC4)=NC3=C2)OC(C(=O)[O-])=C1	REAL300004351128	1	51	0.0	-78.42	413.46	7.06	-71.36
CCC(C(=O)[O-])C(=O)NC1=CC=C2NC(CC[NH+]3CCOCC3)=NC2=C1	REAL300004351129	1	50	0.0	-75.80	388.23	6.60	-69.20
CC(C)C(C(=O)[O-])C(=O)NC1=CC=C2NC(CC[NH+]3CCOCC3)=NC2=C1	REAL300004351130	1	53	0.0	-78.19	410.19	6.99	-71.20
O=C([O-])[C@@H]1C[C@H]1C(=O)NC1=CC=C2NC(CC[NH+]3CCOCC3)=NC2=C1	REAL300004351131	1	48	0.0	-84.60	385.62	6.50	-78.10
O=C([O-])C1CC12CC(C(=O)NC1=CC=C3NC(CC[NH+]4CCOCC4)=NC3=C1)C2	REAL300004351132	1	55	0.0	-81.02	431.63	8.32	-72.70
O=C([O-])[C@H]1C[C@@H](C(=O)NC2=CC=C3NC(CC[NH+]4CCOCC4)=NC3=C2)C1	REAL300004351133	1	51	0.0	-88.09	401.33	6.98	-81.11
CC1(C(=O)[O-])CC(C(=O)NC2=CC=C3NC(CC[NH+]4CCOCC4)=NC3=C2)C1	REAL300004351134	1	54	0.0	-79.94	418.38	7.38	-72.56
CCCC(C(=O)[O-])C(=O)NC1=CC=C2NC(CC[NH+]3CCOCC3)=NC2=C1	REAL300004351136	1	53	0.0	-78.49	415.62	7.18	-71.31
CN1C(C(=O)[O-])=CC=C1C(=O)NC1=CC=C2NC(CC[NH+]3CCOCC3)=NC2=C1	REAL300004351137	1	52	0.0	-79.93	409.83	7.42	-72.51
O=C([O-])C1(C(=O)NC2=CC=C3NC(CC[NH+]4CCOCC4)=NC3=C2)CC=CC1	REAL300004351138	1	52	0.0	-78.55	405.94	7.46	-71.09
O=C([O-])CC1(CC(=O)NC2=CC=C3NC(CC[NH+]4CCOCC4)=NC3=C2)CC1	REAL300004351140	1	54	0.0	-82.70	421.22	7.68	-75.02
COC(C(=O)[O-])C(=O)NC1=CC=C2NC(CC[NH+]3CCOCC3)=NC2=C1	REAL300004351141	1	48	0.0	-78.61	384.37	5.60	-73.01
C[C@]1(C(=O)NC2=CC=C3NC(CC[NH+]4CCOCC4)=NC3=C2)C[C@H]1C(=O)[O-]	REAL300004351142	1	51	0.0	-82.99	405.15	6.99	-76.00
CC(C(=O)[O-])C(=O)NC1=CC=C2NC(CC[NH+]3CCOCC3)=NC2=C1	REAL300004351143	1	47	0.0	-87.63	370.10	6.53	-81.10
CC1CC1(C(=O)[O-])C(=O)NC1=CC=C2NC(CC[NH+]3CCOCC3)=NC2=C1	REAL300004351144	1	51	0.0	-76.80	398.32	7.05	-69.75
CN1N=CC(C(=O)[O-])=C1C(=O)NC1=CC=C2NC(CC[NH+]3CCOCC3)=NC2=C1	REAL300004351145	1	51	0.0	-93.67	403.55	6.59	-87.08
C=C1CCC1(C(=O)[O-])C(=O)NC1=CC=C2NC(CC[NH+]3CCOCC3)=NC2=C1	REAL300004351146	1	52	0.0	-81.01	411.28	7.25	-73.76
CC1(C)[C@H](C(=O)[O-])[C@@H]1C(=O)NC1=CC=C2NC(CC[NH+]3CCOCC3)=NC2=C1	REAL300004351147	1	54	0.0	-83.57	415.61	7.53	-76.04
O=C([O-])C1CCC[N@H+](CC(=O)NC2=NC=CC=C2OCC2CCCCC2)C1	REAL300004351215	1	56	0.0	-49.46	421.03	10.75	-38.71
O=C([O-])C1CCC[N@@H+](CC(=O)NC2=NC=CC=C2OCC2CCCCC2)C1	REAL300004351215	1	56	0.0	-48.75	419.83	10.72	-38.03
O=C([O-])C1CCC[N@@H+](CC(=O)N(CC2=CC=C(O)C=C2)CC2CC2)C1	REAL300004351319	0	51	0.0	-45.95	391.24	8.73	-37.22
O=C([O-])C1CCC[N@H+](CC(=O)N(CC2=CC=C(O)C=C2)CC2CC2)C1	REAL300004351319	1	51	0.0	-48.06	389.80	9.11	-38.95
O=C([O-])C1CCC[N@H+](CC(=O)NCC2=CC=C(OC3CCCCC3)N=C2)C1	REAL300004351479	0	56	0.0	-51.06	427.36	7.89	-43.17
O=C([O-])C1CCC[N@@H+](CC(=O)NCC2=CC=C(OC3CCCCC3)N=C2)C1	REAL300004351479	1	56	0.0	-49.17	421.15	7.87	-41.30
O=C([O-])C1CCC[N@H+](CC(=O)NCC2=CC=C(OC3=CC=CC=C3)N=C2)C1	REAL300004351605	0	50	0.0	-53.20	403.29	7.75	-45.45
O=C([O-])C1CCC[N@@H+](CC(=O)NCC2=CC=C(OC3=CC=CC=C3)N=C2)C1	REAL300004351605	1	50	0.0	-50.90	396.99	7.75	-43.15
O=C([O-])C1=CC=C(C(=O)NC2=CC=CC(C[NH+]3CCC(CO)CC3)=C2)C=C1	REAL300004351654	0	51	0.0	-80.74	400.49	8.15	-72.59
O=C([O-])COC1=CC=CC(C(=O)NC2=CC=CC(C[NH+]3CCC(CO)CC3)=C2)=C1	REAL300004351655	0	55	0.0	-88.76	431.85	8.41	-80.35
O=C([O-])C1=CC=CC(C(=O)NC2=CC=CC(C[NH+]3CCC(CO)CC3)=C2)=C1	REAL300004351656	0	51	0.0	-92.45	400.47	8.14	-84.31
O=C([O-])C1=CC=C(C(=O)NC2=CC=CC(C[NH+]3CCC(CO)CC3)=C2)S1	REAL300004351657	0	48	0.0	-74.92	395.03	7.30	-67.62
O=C([O-])C1=CC=CC(C(=O)NC2=CC=CC(C[NH+]3CCC(CO)CC3)=C2)=N1	REAL300004351658	0	50	0.0	-68.69	398.63	6.42	-62.27
O=C([O-])C1=CC=C(CCC(=O)NC2=CC=CC(C[NH+]3CCC(CO)CC3)=C2)C=C1	REAL300004351659	0	57	0.0	-84.83	446.83	9.62	-75.21
O=C([O-])C1=CC(C(=O)NC2=CC=CC(C[NH+]3CCC(CO)CC3)=C2)=CC=N1	REAL300004351660	0	50	0.0	-93.99	396.86	6.36	-87.63
O=C([O-])C1=CC=C(C=CC(=O)NC2=CC=CC(C[NH+]3CCC(CO)CC3)=C2)C=C1	REAL300004351661	0	55	0.0	-85.06	435.23	9.33	-75.73
O=C([O-])C1=CC=CC=C1CCC(=O)NC1=CC=CC(C[NH+]2CCC(CO)CC2)=C1	REAL300004351662	0	57	0.0	-83.23	438.32	9.36	-73.87
O=C([O-])C1=CC(CC(=O)NC2=CC=CC(C[NH+]3CCC(CO)CC3)=C2)=CC=C1	REAL300004351663	0	54	0.0	-88.09	425.42	8.80	-79.29
O=C([O-])C1(C(=O)NC2=CC=CC(C[NH+]3CCC(CO)CC3)=C2)CC1	REAL300004351664	0	48	0.0	-66.36	373.57	6.66	-59.70
O=C([O-])C1CCCC(C(=O)NC2=CC=CC(C[NH+]3CCC(CO)CC3)=C2)C1	REAL300004351665	0	57	0.0	-89.18	420.28	8.22	-80.96
O=C([O-])C1=CC=C(C(=O)NC2=CC=CC(C[NH+]3CCC(CO)CC3)=C2)C=N1	REAL300004351666	0	50	0.0	-80.56	396.65	6.35	-74.21
O=C([O-])C1=CC=C(C(=O)NC2=CC=CC(C[NH+]3CCC(CO)CC3)=C2)N=C1	REAL300004351667	0	50	0.0	-65.38	397.88	6.41	-58.97
CC(C)(CC(=O)[O-])CC(=O)NC1=CC=CC(C[NH+]2CCC(CO)CC2)=C1	REAL300004351668	0	56	0.0	-78.68	409.91	7.56	-71.12
O=C([O-])C1=CC=C(C(=O)NC2=CC=CC(C[NH+]3CCC(CO)CC3)=C2)C(F)=C1	REAL300004351669	0	51	0.0	-81.65	405.26	8.20	-73.45
O=C([O-])C1=CN=C(C(=O)NC2=CC=CC(C[NH+]3CCC(CO)CC3)=C2)C=N1	REAL300004351670	0	49	0.0	-74.52	393.72	4.55	-69.97
O=C(NC1=CC=CC(C[NH+]2CCC(CO)CC2)=C1)[C@H]1CC[C@H](C(=O)[O-])CC1	REAL300004351671	0	57	0.0	-72.81	426.79	8.31	-64.50
O=C([O-])C1CCC(C(=O)NC2=CC=CC(C[NH+]3CCC(CO)CC3)=C2)CC1	REAL300004351672	0	57	0.0	-80.64	427.14	8.36	-72.28
O=C([O-])C1=CC=C(CC(=O)NC2=CC=CC(C[NH+]3CCC(CO)CC3)=C2)C=C1	REAL300004351673	0	54	0.0	-92.01	425.40	8.81	-83.20
O=C([O-])C1=CN(CC(=O)NC2=CC=CC(C[NH+]3CCC(CO)CC3)=C2)N=N1	REAL300004351674	0	50	0.0	-94.51	402.55	4.80	-89.71
CC1=NC(C(=O)NC2=CC=CC(C[NH+]3CCC(CO)CC3)=C2)=CC=C1C(=O)[O-]	REAL300004351675	0	53	0.0	-72.45	414.47	6.92	-65.53
O=C([O-])C1=CC=C(C(=O)NC2=CC=CC(C[NH+]3CCC(CO)CC3)=C2)C=C1	REAL300004351676	0	51	0.0	-80.74	400.49	8.15	-72.59
O=C([O-])[C@@H]1CC[C@H](C(=O)NC2=CC=CC(C[NH+]3CCC(CO)CC3)=C2)C1	REAL300004351677	0	54	0.0	-89.23	408.11	7.71	-81.52
O=C([O-])CC1=CC=CC(C(=O)NC2=CC=CC(C[NH+]3CCC(CO)CC3)=C2)=C1	REAL300004351678	0	54	0.0	-87.03	422.65	8.91	-78.12
O=C([O-])CC1=C(C(=O)NC2=CC=CC(C[NH+]3CCC(CO)CC3)=C2)C=CO1	REAL300004351679	0	51	0.0	-87.98	403.23	7.06	-80.92
O=C([O-])C1=CC=NC(C(=O)NC2=CC=CC(C[NH+]3CCC(CO)CC3)=C2)=C1	REAL300004351680	0	50	0.0	-80.29	398.34	6.42	-73.87
O=C([O-])C12CC(C(=O)NC3=CC=CC(C[NH+]4CCC(CO)CC4)=C3)(C1)C2	REAL300004351681	0	52	0.0	-71.65	403.64	7.65	-64.00
O=C([O-])C1(C(=O)NC2=CC=CC(C[NH+]3CCC(CO)CC3)=C2)CCC1	REAL300004351682	0	51	0.0	-68.33	387.79	7.10	-61.23
CC(C)(C(=O)[O-])C(=O)NC1=CC=CC(C[NH+]2CCC(CO)CC2)=C1	REAL300004351683	0	50	0.0	-85.75	380.53	7.26	-78.49
O=C([O-])C1CCC(CC(=O)NC2=CC=CC(C[NH+]3CCC(CO)CC3)=C2)CC1	REAL300004351684	0	60	0.0	-87.24	445.26	9.08	-78.16
O=C([O-])C12CCC(C(=O)NC3=CC=CC(C[NH+]4CCC(CO)CC4)=C3)(CC1)C2	REAL300004351685	0	58	0.0	-88.83	434.70	8.52	-80.31
CC(C)(CC(=O)[O-])CC(=O)NC1=CC=CC(C[NH+]2CCC(CO)CC2)=C1	REAL300004351686	0	56	0.0	-78.68	409.91	7.56	-71.12
O=C([O-])CCCC(=O)NC1=CC=CC(C[NH+]2CCC(CO)CC2)=C1	REAL300004351687	0	50	0.0	-82.52	387.57	6.74	-75.78
CC(CC(=O)[O-])CC(=O)NC1=CC=CC(C[NH+]2CCC(CO)CC2)=C1	REAL300004351688	0	53	0.0	-81.49	400.17	7.18	-74.31
O=C([O-])C1(C(=O)NC2=CC=CC(C[NH+]3CCC(CO)CC3)=C2)CCCC1	REAL300004351689	0	54	0.0	-71.45	404.92	7.73	-63.72
CC1=C(C(=O)NC2=CC=CC(C[NH+]3CCC(CO)CC3)=C2)C=C(C(=O)[O-])O1	REAL300004351690	0	51	0.0	-73.51	403.90	7.29	-66.22
CC1=C(C(=O)[O-])OC(C(=O)NC2=CC=CC(C[NH+]3CCC(CO)CC3)=C2)=C1	REAL300004351691	0	51	0.0	-66.52	404.83	7.12	-59.40
O=C([O-])C1=CN(CC(=O)NC2=CC=CC(C[NH+]3CCC(CO)CC3)=C2)N=C1	REAL300004351692	0	51	0.0	-90.65	407.48	6.29	-84.36
O=C([O-])C=CC1=CC=C(C(=O)NC2=CC=CC(C[NH+]3CCC(CO)CC3)=C2)O1	REAL300004351693	0	52	0.0	-72.80	420.31	7.71	-65.09
O=C([O-])C1(C(=O)NC2=CC=CC(C[NH+]3CCC(CO)CC3)=C2)CC2(CCC2)C1	REAL300004351694	0	58	0.0	-69.79	432.14	8.81	-60.98
O=C([O-])COC1=CC=C(C(=O)NC2=CC=CC(C[NH+]3CCC(CO)CC3)=C2)C=C1	REAL300004351695	0	55	0.0	-80.58	431.50	8.42	-72.16
O=C([O-])CSCCC(=O)NC1=CC=CC(C[NH+]2CCC(CO)CC2)=C1	REAL300004351696	0	51	0.0	-77.41	410.60	7.33	-70.08
O=C([O-])C1=CC=C(C(=O)NC2=CC=CC(C[NH+]3CCC(CO)CC3)=C2)N=C1	REAL300004351697	0	50	0.0	-65.38	397.88	6.41	-58.97
O=C([O-])COCC(=O)NC1=CC=CC(C[NH+]2CCC(CO)CC2)=C1	REAL300004351698	0	48	0.0	-85.23	379.70	5.91	-79.32
CN1N=C(C(=O)[O-])C=C1C(=O)NC1=CC=CC(C[NH+]2CCC(CO)CC2)=C1	REAL300004351699	0	51	0.0	-91.54	400.77	5.98	-85.56
C[C@@H]1C[C@H](C(=O)NC2=CC=CC(C[NH+]3CCC(CO)CC3)=C2)O[C@H]1C(=O)[O-]	REAL300004351700	0	55	0.0	-89.53	422.76	7.57	-81.96
CC(C)(CCC(=O)[O-])C(=O)NC1=CC=CC(C[NH+]2CCC(CO)CC2)=C1	REAL300004351701	0	56	0.0	-85.92	418.74	7.68	-78.24
O=C([O-])CC1=CC=C(C(=O)NC2=CC=CC(C[NH+]3CCC(CO)CC3)=C2)C=C1	REAL300004351702	0	54	0.0	-79.11	422.95	8.90	-70.21
O=C([O-])C=CC1=CC=C(C(=O)NC2=CC=CC(C[NH+]3CCC(CO)CC3)=C2)C=C1	REAL300004351703	0	55	0.0	-82.13	432.57	9.44	-72.69
O=C([O-])C1=COC(C=CC(=O)NC2=CC=CC(C[NH+]3CCC(CO)CC3)=C2)=C1	REAL300004351704	0	52	0.0	-81.57	419.79	7.59	-73.98
O=C([O-])CCC1=CC=CC=C1C(=O)NC1=CC=CC(C[NH+]2CCC(CO)CC2)=C1	REAL300004351705	0	57	0.0	-69.30	435.45	9.63	-59.67
O=C([O-])C1=CC=C(C=CC(=O)NC2=CC=CC(C[NH+]3CCC(CO)CC3)=C2)O1	REAL300004351706	0	52	0.0	-77.11	421.35	7.95	-69.16
O=C([O-])[C@@H]1CC[C@H](C(=O)NC2=CC=CC(C[NH+]3CCC(CO)CC3)=C2)C1	REAL300004351707	0	54	0.0	-89.23	408.11	7.71	-81.52
CC1=CC=C(C(=O)NC2=CC=CC(C[NH+]3CCC(CO)CC3)=C2)C=C1C(=O)[O-]	REAL300004351708	0	54	0.0	-93.32	419.88	8.76	-84.56
O=C([O-])C1=CN=CC(C(=O)NC2=CC=CC(C[NH+]3CCC(CO)CC3)=C2)=C1	REAL300004351709	0	50	0.0	-84.05	395.63	6.35	-77.70
CC1=NC=C(C(=O)[O-])C=C1C(=O)NC1=CC=CC(C[NH+]2CCC(CO)CC2)=C1	REAL300004351710	0	53	0.0	-68.85	411.73	7.01	-61.84
O=C([O-])C1=NN(CC(=O)NC2=CC=CC(C[NH+]3CCC(CO)CC3)=C2)C=C1	REAL300004351711	0	51	0.0	-103.69	406.81	6.30	-97.39
O=C([O-])[C@@H]1CC[C@@H]1C(=O)NC1=CC=CC(C[NH+]2CCC(CO)CC2)=C1	REAL300004351712	0	51	0.0	-80.62	387.52	7.00	-73.62
O=C([O-])CC[C@@H]1CC[C@H](C(=O)NC2=CC=CC(C[NH+]3CCC(CO)CC3)=C2)O1	REAL300004351713	0	58	0.0	-91.12	444.20	7.91	-83.21
O=C([O-])[C@@H]1CO[C@H](CCC(=O)NC2=CC=CC(C[NH+]3CCC(CO)CC3)=C2)C1	REAL300004351714	0	58	0.0	-70.96	443.57	6.93	-64.03
O=C([O-])[C@@H]1CC[C@@H]1C(=O)NC1=CC=CC(C[NH+]2CCC(CO)CC2)=C1	REAL300004351715	0	51	0.0	-80.62	387.52	7.00	-73.62
CC1=C(C(=O)NC2=CC=CC(C[NH+]3CCC(CO)CC3)=C2)OC(C(=O)[O-])=C1	REAL300004351716	0	51	0.0	-69.58	405.00	7.21	-62.37
O=C([O-])[C@H]1C2C=CC(CC2)[C@H]1C(=O)NC1=CC=CC(C[NH+]2CCC(CO)CC2)=C1	REAL300004351717	0	59	0.0	-66.92	431.52	9.17	-57.75
CC(C)C(C(=O)[O-])C(=O)NC1=CC=CC(C[NH+]2CCC(CO)CC2)=C1	REAL300004351718	0	53	0.0	-68.15	395.70	7.17	-60.98
O=C([O-])[C@@H]1CCCC[C@@H]1C(=O)NC1=CC=CC(C[NH+]2CCC(CO)CC2)=C1	REAL300004351719	0	57	0.0	-80.44	414.42	8.77	-71.67
O=C([O-])C1CCCN(CC(=O)NC2=CC=CC(C[NH+]3CCC(CO)CC3)=C2)C1	REAL300004351720	1	59	0.0	-79.66	439.65	6.18	-73.48
O=C([O-])C1CC12CC(C(=O)NC1=CC=CC(C[NH+]3CCC(CO)CC3)=C1)C2	REAL300004351721	0	55	0.0	-74.07	423.15	8.49	-65.58
O=C(NC1=CC=CC(C[NH+]2CCC(CO)CC2)=C1)[C@H]1C[C@@H](C(=O)[O-])C1	REAL300004351722	0	51	0.0	-82.65	391.92	7.08	-75.57
CC(C)[C@@]1(C(=O)[O-])C[C@@H]1C(=O)NC1=CC=CC(C[NH+]2CCC(CO)CC2)=C1	REAL300004351723	0	57	0.0	-91.76	428.82	9.08	-82.68
CC1=CC=C(C(=O)[O-])C=C1C(=O)NC1=CC=CC(C[NH+]2CCC(CO)CC2)=C1	REAL300004351724	0	54	0.0	-71.62	416.81	8.81	-62.81
CC1(C(=O)[O-])CC(C(=O)NC2=CC=CC(C[NH+]3CCC(CO)CC3)=C2)C1	REAL300004351725	0	54	0.0	-75.38	409.90	7.55	-67.83
O=C([O-])C1=C(C(=O)NC2=CC=CC(C[NH+]3CCC(CO)CC3)=C2)C=CS1	REAL300004351726	0	48	0.0	-86.09	389.37	7.89	-78.20
O=C([O-])C1=NNC(C(=O)NC2=CC=CC(C[NH+]3CCC(CO)CC3)=C2)=C1	REAL300004351727	0	48	0.0	-85.29	384.64	4.55	-80.74
O=C([O-])C1=CC(C(=O)NC2=CC=CC(C[NH+]3CCC(CO)CC3)=C2)=NN1	REAL300004351727	1	48	0.0	-73.40	385.82	4.49	-68.91
CC1=C(C(=O)[O-])C=NC=C1C(=O)NC1=CC=CC(C[NH+]2CCC(CO)CC2)=C1	REAL300004351728	0	53	0.0	-80.88	406.85	6.90	-73.98
CCCC(C(=O)[O-])C(=O)NC1=CC=CC(C[NH+]2CCC(CO)CC2)=C1	REAL300004351729	0	53	0.0	-69.23	401.28	7.52	-61.71
CC1=CC(C(=O)[O-])=CC=C1C(=O)NC1=CC=CC(C[NH+]2CCC(CO)CC2)=C1	REAL300004351730	0	54	0.0	-80.93	416.80	8.81	-72.12
O=C([O-])C1CC2(C1)CC(C(=O)NC1=CC=CC(C[NH+]3CCC(CO)CC3)=C1)C2	REAL300004351731	0	58	0.0	-71.27	441.69	9.00	-62.27
COC1=CC(C(=O)[O-])=NC(C(=O)NC2=CC=CC(C[NH+]3CCC(CO)CC3)=C2)=C1	REAL300004351732	0	54	0.0	-69.56	428.58	5.72	-63.84
CN1C(C(=O)[O-])=CC=C1C(=O)NC1=CC=CC(C[NH+]2CCC(CO)CC2)=C1	REAL300004351733	0	52	0.0	-81.66	403.38	7.36	-74.30
O=C([O-])C1(C(=O)NC2=CC=CC(C[NH+]3CCC(CO)CC3)=C2)CC=CC1	REAL300004351734	0	52	0.0	-62.96	397.16	7.63	-55.33
O=C([O-])CCC1=CC=C(C(=O)NC2=CC=CC(C[NH+]3CCC(CO)CC3)=C2)C=C1	REAL300004351735	0	57	0.0	-80.45	444.35	9.70	-70.75
CC1=C(C(=O)[O-])C(C(=O)NC2=CC=CC(C[NH+]3CCC(CO)CC3)=C2)=NN1	REAL300004351736	0	51	0.0	-86.93	398.63	5.98	-80.95
O=C([O-])CC1(CC(=O)NC2=CC=CC(C[NH+]3CCC(CO)CC3)=C2)CC1	REAL300004351737	0	54	0.0	-74.14	411.40	7.91	-66.23
O=C([O-])C1=NC(C(=O)NC2=CC=CC(C[NH+]3CCC(CO)CC3)=C2)=CS1	REAL300004351738	0	47	0.0	-69.03	390.40	5.28	-63.75
COC(C(=O)[O-])C(=O)NC1=CC=CC(C[NH+]2CCC(CO)CC2)=C1	REAL300004351739	0	48	0.0	-68.37	375.89	5.77	-62.60
C[C@]1(C(=O)NC2=CC=CC(C[NH+]3CCC(CO)CC3)=C2)C[C@H]1C(=O)[O-]	REAL300004351740	0	51	0.0	-71.73	393.23	7.34	-64.39
CC1=C(C(=O)NC2=CC=CC(C[NH+]3CCC(CO)CC3)=C2)C=C(C(=O)[O-])S1	REAL300004351741	0	51	0.0	-72.31	410.00	7.98	-64.33
O=C([O-])C1=NC=CC=C1CCC(=O)NC1=CC=CC(C[NH+]2CCC(CO)CC2)=C1	REAL300004351742	0	56	0.0	-81.35	434.25	7.61	-73.74
O=C([O-])C12CC(C(=O)NC3=CC=CC(C[NH+]4CCC(CO)CC4)=C3)(C1)OC2	REAL300004351743	0	53	0.0	-75.87	411.05	5.71	-70.16
O=C([O-])C1=CC=C(/C=C/C(=O)NC2=CC=CC(C[NH+]3CCC(CO)CC3)=C2)C=C1	REAL300004351744	0	55	0.0	-85.04	435.24	9.33	-75.71
CC1CC1(C(=O)[O-])C(=O)NC1=CC=CC(C[NH+]2CCC(CO)CC2)=C1	REAL300004351745	0	51	0.0	-68.08	391.72	7.28	-60.80
O=C([O-])C1(C(=O)NC2=CC=CC(C[NH+]3CCC(CO)CC3)=C2)CC2(CCC2)C1	REAL300004351746	0	58	0.0	-69.79	432.14	8.81	-60.98
CN1N=CC(C(=O)[O-])=C1C(=O)NC1=CC=CC(C[NH+]2CCC(CO)CC2)=C1	REAL300004351747	0	51	0.0	-91.88	394.79	6.73	-85.15
O=C([O-])C1=COC2=C1NC(C(=O)NC1=CC=CC(C[NH+]3CCC(CO)CC3)=C1)=C2	REAL300004351748	0	52	0.0	-74.64	417.26	6.28	-68.36
CC1=C(C(=O)[O-])C=CC=C1C(=O)NC1=CC=CC(C[NH+]2CCC(CO)CC2)=C1	REAL300004351749	0	54	0.0	-88.04	410.60	8.70	-79.34
O=C([O-])C1=CC=C(C=CC(=O)NC2=CC=CC(C[NH+]3CCC(CO)CC3)=C2)C=N1	REAL300004351750	0	54	0.0	-85.15	431.04	7.55	-77.60
C=C1CCC1(C(=O)[O-])C(=O)NC1=CC=CC(C[NH+]2CCC(CO)CC2)=C1	REAL300004351751	0	52	0.0	-68.31	401.18	7.61	-60.70
O=C([O-])C1=CSC(C(=O)NC2=CC=CC(C[NH+]3CCC(CO)CC3)=C2)=C1	REAL300004351752	0	48	0.0	-86.17	393.95	7.15	-79.02
O=C([O-])[C@H]1[C@@H]2CC[C@@H](O2)[C@H]1C(=O)NC1=CC=CC(C[NH+]2CCC(CO)CC2)=C1	REAL300004351753	0	56	0.0	-63.47	421.12	6.31	-57.16
CC(C)[C@]1(C(=O)NC2=CC=CC(C[NH+]3CCC(CO)CC3)=C2)C[C@H]1C(=O)[O-]	REAL300004351754	0	57	0.0	-76.82	431.09	8.19	-68.63
CC1=CC(C(=O)[O-])=CC=C1CC(=O)NC1=CC=CC(C[NH+]2CCC(CO)CC2)=C1	REAL300004351755	0	57	0.0	-93.37	442.12	9.28	-84.09
O=C([O-])C1=CSC(CC(=O)NC2=CC=CC(C[NH+]3CCC(CO)CC3)=C2)=C1	REAL300004351756	0	51	0.0	-88.00	416.95	7.95	-80.05
CC1(C)[C@H](C(=O)[O-])[C@@H]1C(=O)NC1=CC=CC(C[NH+]2CCC(CO)CC2)=C1	REAL300004351757	0	54	0.0	-74.98	406.82	7.64	-67.34
O=C([O-])C1CCC[N@H+](CC(=O)NC2=CC=C(OC3=CC=NC=C3)C(Cl)=C2)C1	REAL300004351830	1	47	0.0	-52.89	384.01	8.96	-43.93
O=C([O-])C1CCC[N@@H+](CC(=O)NC2=CC=C(OC3=CC=NC=C3)C(Cl)=C2)C1	REAL300004351830	1	47	0.0	-54.50	388.84	8.90	-45.60
CC(C1=CC=CC=N1)N(CC1=C(C(=O)[O-])OC=C1)C(=O)C1CC[NH+](C2CC2)CC1	REAL300004352522	0	56	0.0	-58.16	405.66	11.13	-47.03
CC(C1=CC=CC=N1)N(CC1=C(C(=O)[O-])OC=C1)C(=O)C[NH+](C)C	REAL300004352562	0	45	0.0	-65.52	346.61	8.74	-56.78
CC(C1=CC=CC=N1)N(CC1=C(C(=O)[O-])OC=C1)C(=O)[C@@H]1CCCC[N@@H+]1C	REAL300004352576	0	52	0.0	-40.57	370.00	9.47	-31.10
CC(C1=CC=CC=N1)N(CC1=C(C(=O)[O-])OC=C1)C(=O)[C@@H]1CCCC[N@H+]1C	REAL300004352576	1	52	0.0	-36.92	374.62	9.97	-26.95
CC(C1=CC=CC=N1)N(CC1=C(C(=O)[O-])OC=C1)C(=O)C1CC[NH+](C)CC1	REAL300004352589	0	52	0.0	-72.99	379.82	10.17	-62.82
CC(C1=CC=CC=N1)N(CC1=C(C(=O)[O-])OC=C1)C(=O)C1=CN2C=[NH+]C=C2C=C1	REAL300004352605	0	47	0.0	-64.81	371.91	11.72	-53.09
CC(C1=CC=CC=N1)N(CC1=C(C(=O)[O-])OC=C1)C(=O)C1CCC[N@@H+]1C	REAL300004352627	0	49	0.0	-60.99	366.45	10.43	-50.56
CC(C1=CC=CC=N1)N(CC1=C(C(=O)[O-])OC=C1)C(=O)C1CCC[N@H+]1C	REAL300004352627	1	49	0.0	-66.03	371.27	9.54	-56.49
CC(C1=CC=CC=N1)N(CC1=C(C(=O)[O-])OC=C1)C(=O)C1CC[NH+](C)CC1	REAL300004352650	0	52	0.0	-72.99	379.82	10.17	-62.82
CC1=[NH+]C=CN1CCCC(=O)N(CC1=C(C(=O)[O-])OC=C1)C(C)C1=CC=CC=N1	REAL300004352668	1	53	0.0	-64.09	427.44	11.87	-52.22
CC(C1=CC=CC=N1)N(CC1=C(C(=O)[O-])OC=C1)C(=O)[C@H](C)[NH+](C)C	REAL300004352671	0	48	0.0	-65.29	352.17	9.71	-55.58
CC(C1=CC=CC=N1)N(CC1=C(C(=O)[O-])OC=C1)C(=O)[C@H]1CCC[N@@H+]1C	REAL300004352672	0	49	0.0	-65.36	372.80	9.70	-55.66
CC(C1=CC=CC=N1)N(CC1=C(C(=O)[O-])OC=C1)C(=O)[C@H]1CCC[N@H+]1C	REAL300004352672	1	49	0.0	-64.02	366.23	9.81	-54.21
CC(C1=CC=CC=N1)N(CC1=C(C(=O)[O-])OC=C1)C(=O)[C@@H](C)[NH+](C)C	REAL300004352675	0	48	0.0	-60.28	348.44	9.90	-50.38
CCC(C(=O)N(CC1=C(C(=O)[O-])OC=C1)C(C)C1=CC=CC=N1)[NH+](CC)CC	REAL300004352717	0	57	0.0	-57.18	398.53	10.95	-46.23
CC(C)C1=[NH+]C=CN1CC(=O)N(CC1=C(C(=O)[O-])OC=C1)C(C)C1=CC=CC=N1	REAL300004352731	1	53	0.0	-55.65	422.34	11.65	-44.00
CC(C1=CC=CC=N1)N(CC1=C(C(=O)[O-])OC=C1)C(=O)C1(C[NH+](C)C)CC1	REAL300004352737	0	52	0.0	-74.94	393.86	11.00	-63.94
CC(C1=CC=CC=N1)N(CC1=C(C(=O)[O-])OC=C1)C(=O)CCCC[NH+](C)C	REAL300004352740	0	54	0.0	-72.98	418.43	10.88	-62.10
CNC1=[NH+]C(C)=CC=C1C(=O)N(CC1=C(C(=O)[O-])OC=C1)C(C)C1=CC=CC=N1	REAL300004352757	1	51	0.0	-74.00	396.75	10.22	-63.78
CCC[N@H+](C)CC(=O)N(CC1=C(C(=O)[O-])OC=C1)C(C)C1=CC=CC=N1	REAL300004352759	0	51	0.0	-42.92	378.40	9.98	-32.94
CCC[N@@H+](C)CC(=O)N(CC1=C(C(=O)[O-])OC=C1)C(C)C1=CC=CC=N1	REAL300004352759	1	51	0.0	-63.88	392.15	10.09	-53.79
CC(C1=CC=CC=N1)N(CC1=C(C(=O)[O-])OC=C1)C(=O)C[N@H+](C)C1CCC1	REAL300004352767	0	52	0.0	-62.08	399.04	10.66	-51.42
CC(C1=CC=CC=N1)N(CC1=C(C(=O)[O-])OC=C1)C(=O)C[N@@H+](C)C1CCC1	REAL300004352767	1	52	0.0	-62.46	399.58	10.65	-51.81
CC(C1=CC=CC=N1)N(CC1=C(C(=O)[O-])OC=C1)C(=O)C[N@H+](C)CC(C)(C)C	REAL300004352777	0	57	0.0	-62.08	426.38	11.60	-50.48
CC(C1=CC=CC=N1)N(CC1=C(C(=O)[O-])OC=C1)C(=O)C[N@@H+](C)CC(C)(C)C	REAL300004352777	1	57	0.0	-64.88	420.28	11.21	-53.67
CC[C@@H](C(=O)N(CC1=C(C(=O)[O-])OC=C1)C(C)C1=CC=CC=N1)[NH+](C)C	REAL300004352778	0	51	0.0	-58.32	359.13	10.10	-48.22
CC(C1=CC=CC=N1)N(CC1=C(C(=O)[O-])OC=C1)C(=O)C1=CC2=C[NH+]=CN2C=C1	REAL300004352796	1	47	0.0	-75.49	386.56	11.66	-63.83
CC(C1=CC=CC=N1)N(CC1=C(C(=O)[O-])OC=C1)C(=O)C1CCCC2CCC[N@@H+]21	REAL300004352809	0	56	0.0	-40.39	390.12	10.61	-29.78
CC(C1=CC=CC=N1)N(CC1=C(C(=O)[O-])OC=C1)C(=O)C1CCCC2CCC[N@H+]21	REAL300004352809	1	56	0.0	-39.62	401.64	11.18	-28.44
CC(C1=CC=CC=N1)N(CC1=C(C(=O)[O-])OC=C1)C(=O)[C@@H]1CC[N@H+](C)[C@@H]1C	REAL300004352823	0	52	0.0	-70.21	383.22	9.92	-60.29
CC(C1=CC=CC=N1)N(CC1=C(C(=O)[O-])OC=C1)C(=O)[C@@H]1CC[N@@H+](C)[C@@H]1C	REAL300004352823	1	52	0.0	-46.84	377.64	9.67	-37.17
CC[C@@H]1[C@@H](C(=O)N(CC2=C(C(=O)[O-])OC=C2)C(C)C2=CC=CC=N2)CC[N@@H+]1C	REAL300004352825	0	55	0.0	-58.90	388.83	9.93	-48.97
CC[C@@H]1[C@@H](C(=O)N(CC2=C(C(=O)[O-])OC=C2)C(C)C2=CC=CC=N2)CC[N@H+]1C	REAL300004352825	1	55	0.0	-65.93	403.37	11.04	-54.89
CC(C1=CC=CC=N1)N(CC1=C(C(=O)[O-])OC=C1)C(=O)C1C[N@H+](C)CC(C)O1	REAL300004352829	1	53	0.0	-66.53	394.27	9.63	-56.90
CC(C1=CC=CC=N1)N(CC1=C(C(=O)[O-])OC=C1)C(=O)C1C[N@@H+](C)CC(C)O1	REAL300004352829	1	53	0.0	-69.21	396.52	10.13	-59.08
CC(C1=CC=CC=N1)N(CC1=C(C(=O)[O-])OC=C1)C(=O)C[NH+]1CCCC1	REAL300004352832	0	49	0.0	-65.04	362.34	10.23	-54.81
CC1=[NH+]C=CN1CC(=O)N(CC1=C(C(=O)[O-])OC=C1)C(C)C1=CC=CC=N1	REAL300004352834	1	47	0.0	-63.36	379.29	10.20	-53.16
CC(C1=CC=CC=N1)N(CC1=C(C(=O)[O-])OC=C1)C(=O)C[NH+]1CCC(C)CC1	REAL300004352850	0	55	0.0	-64.76	405.23	11.44	-53.32
CC[N@@H+]1CCOC(C(=O)N(CC2=C(C(=O)[O-])OC=C2)C(C)C2=CC=CC=N2)C1	REAL300004352854	1	53	0.0	-66.09	393.69	9.34	-56.75
CC[N@H+]1CCOC(C(=O)N(CC2=C(C(=O)[O-])OC=C2)C(C)C2=CC=CC=N2)C1	REAL300004352854	1	53	0.0	-62.43	394.79	9.60	-52.83
CC(C1=CC=CC=N1)N(CC1=C(C(=O)[O-])OC=C1)C(=O)CCC1CCC[N@@H+]1C	REAL300004352866	0	55	0.0	-71.82	398.95	11.19	-60.63
CC(C1=CC=CC=N1)N(CC1=C(C(=O)[O-])OC=C1)C(=O)CCC1CCC[N@H+]1C	REAL300004352866	1	55	0.0	-61.45	420.87	11.62	-49.83
CC(C1=CC=CC=N1)N(CC1=C(C(=O)[O-])OC=C1)C(=O)C1CCC2CCCC[N@@H+]21	REAL300004352870	0	56	0.0	-59.07	409.42	11.79	-47.28
CC(C1=CC=CC=N1)N(CC1=C(C(=O)[O-])OC=C1)C(=O)C1CCC2CCCC[N@H+]21	REAL300004352870	1	56	0.0	-61.35	404.98	11.18	-50.17
CC[NH+](CC)CC(=O)N(CC1=C(C(=O)[O-])OC=C1)C(C)C1=CC=CC=N1	REAL300004352877	0	51	0.0	-63.29	373.43	9.52	-53.77
CC(C)[NH+]1CCC(C(=O)N(CC2=C(C(=O)[O-])OC=C2)C(C)C2=CC=CC=N2)CC1	REAL300004352878	0	58	0.0	-69.67	410.48	11.12	-58.55
CC(C1=CC=CC=N1)N(CC1=C(C(=O)[O-])OC=C1)C(=O)C12CC[NH+](CC1)C2	REAL300004352906	0	50	0.0	-78.07	368.72	8.78	-69.29
CCC(C(=O)N(CC1=C(C(=O)[O-])OC=C1)C(C)C1=CC=CC=N1)[NH+](C)C	REAL300004352909	0	51	0.0	-55.52	381.53	10.49	-45.03
CC(C1=CC=CC=N1)N(CC1=C(C(=O)[O-])OC=C1)C(=O)C12CC[N@H+](C1)CCC2	REAL300004352912	0	53	0.0	-68.15	370.85	9.50	-58.65
CC(C1=CC=CC=N1)N(CC1=C(C(=O)[O-])OC=C1)C(=O)C12CC[N@@H+](C1)CCC2	REAL300004352912	1	53	0.0	-69.01	375.37	9.57	-59.44
CC(C1=CC=CC=N1)N(CC1=C(C(=O)[O-])OC=C1)C(=O)C[NH+]1C(C)CCC1C	REAL300004352930	0	55	0.0	-59.21	410.92	10.98	-48.23
C#CC[NH+]1CCC(C(=O)N(CC2=C(C(=O)[O-])OC=C2)C(C)C2=CC=CC=N2)CC1	REAL300004352954	0	54	0.0	-72.93	404.49	11.32	-61.61
CC(C)[N@H+](C)CC(=O)N(CC1=C(C(=O)[O-])OC=C1)C(C)C1=CC=CC=N1	REAL300004352955	0	51	0.0	-62.19	387.65	9.85	-52.34
CC(C)[N@@H+](C)CC(=O)N(CC1=C(C(=O)[O-])OC=C1)C(C)C1=CC=CC=N1	REAL300004352955	1	51	0.0	-61.65	387.35	9.87	-51.78
CC[N@H+](CC(=O)N(CC1=C(C(=O)[O-])OC=C1)C(C)C1=CC=CC=N1)C1CC1	REAL300004352963	0	52	0.0	-60.62	402.19	10.72	-49.90
CC[N@@H+](CC(=O)N(CC1=C(C(=O)[O-])OC=C1)C(C)C1=CC=CC=N1)C1CC1	REAL300004352963	1	52	0.0	-40.99	384.53	10.49	-30.50
CC(C(=O)N(CC1=C(C(=O)[O-])OC=C1)C(C)C1=CC=CC=N1)[NH+]1CCCCCC1	REAL300004352971	0	58	0.0	-42.18	409.99	10.82	-31.36
CC(C1=CC=CC=N1)N(CC1=C(C(=O)[O-])OC=C1)C(=O)[C@@H]1CCC[N@@H+]1C	REAL300004352973	0	49	0.0	-66.62	366.04	9.19	-57.43
CC(C1=CC=CC=N1)N(CC1=C(C(=O)[O-])OC=C1)C(=O)[C@@H]1CCC[N@H+]1C	REAL300004352973	1	49	0.0	-65.72	369.81	9.69	-56.03
CC(C1=CC=CC=N1)N(CC1=C(C(=O)[O-])OC=C1)C(=O)C[NH2+]C(C)(C)C	REAL300004353002	0	51	0.0	-63.47	391.90	8.36	-55.11
CC(C1=CC=CC=N1)N(CC1=C(C(=O)[O-])OC=C1)C(=O)CCCC[NH+]1CCCC1	REAL300004353003	0	58	0.0	-71.37	444.39	12.05	-59.32
CC(C1=CC=CC=N1)N(CC1=C(C(=O)[O-])OC=C1)C(=O)C1=NOC(C[NH+](C)C)=C1	REAL300004353024	1	51	0.0	-80.95	394.26	10.65	-70.30
CC(C)[N@@H+]1CCCC1C(=O)N(CC1=C(C(=O)[O-])OC=C1)C(C)C1=CC=CC=N1	REAL300004353031	0	55	0.0	-40.80	391.64	10.37	-30.43
CC(C)[N@H+]1CCCC1C(=O)N(CC1=C(C(=O)[O-])OC=C1)C(C)C1=CC=CC=N1	REAL300004353031	1	55	0.0	-39.08	382.29	9.94	-29.14
CCC[N@@H+]1CCCC(C(=O)N(CC2=C(C(=O)[O-])OC=C2)C(C)C2=CC=CC=N2)C1	REAL300004353095	0	58	0.0	-65.49	429.02	11.80	-53.69
CCC[N@H+]1CCCC(C(=O)N(CC2=C(C(=O)[O-])OC=C2)C(C)C2=CC=CC=N2)C1	REAL300004353095	1	58	0.0	-51.67	401.19	10.75	-40.92
CC(C)[N@@H+]1CCCC(C(=O)N(CC2=C(C(=O)[O-])OC=C2)C(C)C2=CC=CC=N2)C1	REAL300004353166	0	58	0.0	-48.13	408.08	11.39	-36.74
CC(C)[N@H+]1CCCC(C(=O)N(CC2=C(C(=O)[O-])OC=C2)C(C)C2=CC=CC=N2)C1	REAL300004353166	1	58	0.0	-47.75	420.84	11.25	-36.50
CC1=C(C)[NH+]=C(CCC(=O)N(CC2=C(C(=O)[O-])OC=C2)C(C)C2=CC=CC=N2)N1	REAL300004353176	1	53	0.0	-48.44	409.43	9.90	-38.54
CC(C1=CC=CC=N1)N(CC1=C(C(=O)[O-])OC=C1)C(=O)[C@H]1C[C@H]([NH+](C)C)C1	REAL300004353375	0	52	0.0	-64.13	401.79	10.75	-53.38
CC(C1=CC=CC=N1)N(CC1=C(C(=O)[O-])OC=C1)C(=O)[C@H]1CC[C@@H]([NH+](C)C)CC1	REAL300004353379	0	58	0.0	-66.98	410.49	11.05	-55.93
CC[N@@H+]1CCCC(C(=O)N(CC2=C(C(=O)[O-])OC=C2)C(C)C2=CC=CC=N2)C1	REAL300004353400	0	55	0.0	-62.88	388.48	10.82	-52.06
CC[N@H+]1CCCC(C(=O)N(CC2=C(C(=O)[O-])OC=C2)C(C)C2=CC=CC=N2)C1	REAL300004353400	1	55	0.0	-47.99	399.09	10.68	-37.31
CC(C1=CC=CC=N1)N(CC1=C(C(=O)[O-])OC=C1)C(=O)C1CCC[N@H+](C)C1	REAL300004353404	0	52	0.0	-66.35	380.92	10.81	-55.54
CC(C1=CC=CC=N1)N(CC1=C(C(=O)[O-])OC=C1)C(=O)C1CCC[N@@H+](C)C1	REAL300004353404	1	52	0.0	-69.02	391.66	10.51	-58.51
CC(C1=CC=CC=N1)N(CC1=C(C(=O)[O-])OC=C1)C(=O)C1=CC=C(C[NH+](C)C)O1	REAL300004353406	1	52	0.0	-68.48	403.37	10.51	-57.97
CC(C1=CC=CC=N1)N(CC1=C(C(=O)[O-])OC=C1)C(=O)C12CC(C1)C[N@@H+]2C1CC1	REAL300004353409	1	54	0.0	-76.49	384.87	11.74	-64.75
CC(C1=CC=CC=N1)N(CC1=C(C(=O)[O-])OC=C1)C(=O)C12CC(C1)C[N@H+]2C1CC1	REAL300004353409	1	54	0.0	-80.24	395.69	11.92	-68.32
O=C([O-])C1=CC=C(C(=O)N2CCC[N@H+](CCCC3=CC=CC=C3)CC2)C=C1	REAL300004353421	0	53	0.0	-76.00	405.72	13.26	-62.74
O=C([O-])C1=CC=C(C(=O)N2CCC[N@@H+](CCCC3=CC=CC=C3)CC2)C=C1	REAL300004353421	1	53	0.0	-76.06	405.75	13.27	-62.79
O=C([O-])COC1=CC=CC(C(=O)N2CCC[N@H+](CCCC3=CC=CC=C3)CC2)=C1	REAL300004353422	0	57	0.0	-70.41	436.10	13.51	-56.90
O=C([O-])COC1=CC=CC(C(=O)N2CCC[N@@H+](CCCC3=CC=CC=C3)CC2)=C1	REAL300004353422	1	57	0.0	-80.29	435.21	13.50	-66.79
O=C([O-])C1=CC=CC(C(=O)N2CCC[N@H+](CCCC3=CC=CC=C3)CC2)=C1	REAL300004353423	0	53	0.0	-96.64	398.61	13.04	-83.60
O=C([O-])C1=CC=CC(C(=O)N2CCC[N@@H+](CCCC3=CC=CC=C3)CC2)=C1	REAL300004353423	1	53	0.0	-82.64	404.14	13.20	-69.44
O=C([O-])C1=CC=C(C(=O)N2CCC[N@H+](CCCC3=CC=CC=C3)CC2)S1	REAL300004353424	0	50	0.0	-73.83	391.16	12.07	-61.76
O=C([O-])C1=CC=C(C(=O)N2CCC[N@@H+](CCCC3=CC=CC=C3)CC2)S1	REAL300004353424	1	50	0.0	-70.55	391.36	12.10	-58.45
O=C([O-])C1=CC=CC(C(=O)N2CCC[N@H+](CCCC3=CC=CC=C3)CC2)=N1	REAL300004353425	0	52	0.0	-52.51	396.25	12.64	-39.87
O=C([O-])C1=CC=CC(C(=O)N2CCC[N@@H+](CCCC3=CC=CC=C3)CC2)=N1	REAL300004353425	1	52	0.0	-47.32	398.97	12.55	-34.77
O=C([O-])C1=CC=C(CCC(=O)N2CCC[N@H+](CCCC3=CC=CC=C3)CC2)C=C1	REAL300004353426	0	59	0.0	-81.63	452.07	15.11	-66.52
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CCC[N@H+]1CCC[C@H]1CNC(=O)C1=CC(Br)=CC(C(=O)[O-])=C1	REAL300004354196	1	43	0.0	-75.34	354.03	8.23	-67.11
CCC[N@@H+]1CCC[C@H]1CNC(=O)C1=CC=CC(CC(=O)[O-])=C1	REAL300004354197	0	46	0.0	-75.06	357.04	9.21	-65.85
CCC[N@H+]1CCC[C@H]1CNC(=O)C1=CC=CC(CC(=O)[O-])=C1	REAL300004354197	1	46	0.0	-76.31	355.13	8.40	-67.91
CCC[N@@H+]1CCC[C@H]1CNC(=O)C1=CC=CC=C1C1=CC=CC=C1C(=O)[O-]	REAL300004354198	0	53	0.0	-63.95	400.82	11.84	-52.11
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CCC[N@@H+]1CCC[C@H]1CNC(=O)C1=C(CC(=O)[O-])OC=C1C	REAL300004354199	0	46	0.0	-71.58	362.68	7.71	-63.87
CCC[N@H+]1CCC[C@H]1CNC(=O)C1=C(CC(=O)[O-])OC=C1C	REAL300004354199	1	46	0.0	-51.75	362.09	7.16	-44.59
CCC[N@@H+]1CCC[C@H]1CNC(=O)CC1CCC(C(=O)[O-])CC1	REAL300004354200	0	52	0.0	-78.29	378.17	9.10	-69.19
CCC[N@H+]1CCC[C@H]1CNC(=O)CC1CCC(C(=O)[O-])CC1	REAL300004354200	1	52	0.0	-78.13	377.70	8.57	-69.56
CCC[N@@H+]1CCC[C@H]1CNC(=O)C12CCC(C(=O)[O-])(CC1)C2	REAL300004354201	0	50	0.0	-80.37	372.46	8.38	-71.99
CCC[N@H+]1CCC[C@H]1CNC(=O)C12CCC(C(=O)[O-])(CC1)C2	REAL300004354201	1	50	0.0	-80.84	366.65	8.01	-72.83
CCC[N@@H+]1CCC[C@H]1CNC(=O)C12CCC(C(=O)[O-])(CC1)CC2	REAL300004354202	0	53	0.0	-74.88	378.42	9.34	-65.54
CCC[N@H+]1CCC[C@H]1CNC(=O)C12CCC(C(=O)[O-])(CC1)CC2	REAL300004354202	1	53	0.0	-75.88	376.52	8.54	-67.34
CCC[N@@H+]1CCC[C@H]1CNC(=O)C1=CC=NC2=C(C(=O)[O-])C=NN21	REAL300004354203	0	45	0.0	-68.69	356.72	7.75	-60.94
CCC[N@H+]1CCC[C@H]1CNC(=O)C1=CC=NC2=C(C(=O)[O-])C=NN21	REAL300004354203	1	45	0.0	-74.96	354.60	6.93	-68.03
CCC[N@@H+]1CCC[C@H]1CNC(=O)C1=C(CC(=O)[O-])C2=CC=CC=C2N1	REAL300004354204	0	50	0.0	-78.23	391.00	8.74	-69.49
CCC[N@H+]1CCC[C@H]1CNC(=O)C1=C(CC(=O)[O-])C2=CC=CC=C2N1	REAL300004354204	1	50	0.0	-78.09	384.92	8.34	-69.75
CCC[N@@H+]1CCC[C@H]1CNC(=O)CC1CCCC2=CC=C(C(=O)[O-])C=C21	REAL300004354205	0	56	0.0	-71.23	418.09	10.86	-60.37
CCC[N@H+]1CCC[C@H]1CNC(=O)CC1CCCC2=CC=C(C(=O)[O-])C=C21	REAL300004354205	1	56	0.0	-71.07	411.61	10.52	-60.55
CCC[N@@H+]1CCC[C@H]1CNC(=O)C1=CC=C(C=CC(=O)[O-])O1	REAL300004354206	0	44	0.0	-65.10	358.38	7.62	-57.48
CCC[N@H+]1CCC[C@H]1CNC(=O)C1=CC=C(C=CC(=O)[O-])O1	REAL300004354206	1	44	0.0	-65.65	352.23	7.22	-58.43
CCC[N@@H+]1CCC[C@H]1CNC(=O)C1(C(=O)[O-])CC2(CCC2)C1	REAL300004354207	0	50	0.0	-54.42	374.47	8.74	-45.68
CCC[N@H+]1CCC[C@H]1CNC(=O)C1(C(=O)[O-])CC2(CCC2)C1	REAL300004354207	1	50	0.0	-53.56	363.93	8.33	-45.23
CCC[N@@H+]1CCC[C@H]1CNC(=O)C1=CC=C(OCC(=O)[O-])C=C1	REAL300004354208	0	47	0.0	-73.01	367.28	8.73	-64.28
CCC[N@H+]1CCC[C@H]1CNC(=O)C1=CC=C(OCC(=O)[O-])C=C1	REAL300004354208	1	47	0.0	-73.71	363.97	7.95	-65.76
CCC[N@@H+]1CCC[C@H]1CNC(=O)C1CC(C(=O)[O-])=NN1C1=CC=CC=C1	REAL300004354209	0	52	0.0	-80.29	407.28	8.52	-71.77
CCC[N@H+]1CCC[C@H]1CNC(=O)C1CC(C(=O)[O-])=NN1C1=CC=CC=C1	REAL300004354209	1	52	0.0	-80.94	400.55	8.19	-72.75
CCC[N@@H+]1CCC[C@H]1CNC(=O)C1=CC=C(CC(=O)[O-])C=C1	REAL300004354210	0	46	0.0	-68.62	358.46	9.21	-59.41
CCC[N@H+]1CCC[C@H]1CNC(=O)C1=CC=C(CC(=O)[O-])C=C1	REAL300004354210	1	46	0.0	-70.51	355.15	8.43	-62.08
CCC[N@@H+]1CCC[C@H]1CNC(=O)C1=CC=C(C=CC(=O)[O-])C=C1	REAL300004354211	0	47	0.0	-77.69	370.93	9.33	-68.36
CCC[N@H+]1CCC[C@H]1CNC(=O)C1=CC=C(C=CC(=O)[O-])C=C1	REAL300004354211	1	47	0.0	-75.52	365.04	8.94	-66.58
CCC[N@@H+]1CCC[C@H]1CNC(=O)C=CC1=CC(C(=O)[O-])=CO1	REAL300004354212	0	44	0.0	-73.19	358.23	7.41	-65.78
CCC[N@H+]1CCC[C@H]1CNC(=O)C=CC1=CC(C(=O)[O-])=CO1	REAL300004354212	1	44	0.0	-73.63	351.82	7.07	-66.56
CCC[N@@H+]1CCC[C@H]1CNC(=O)C1=CC=CC=C1CCC(=O)[O-]	REAL300004354213	0	49	0.0	-75.24	373.48	9.53	-65.71
CCC[N@H+]1CCC[C@H]1CNC(=O)C1=CC=CC=C1CCC(=O)[O-]	REAL300004354213	1	49	0.0	-76.36	368.05	9.16	-67.20
CCC[N@@H+]1CCC[C@H]1CNC(=O)COCC1=C(C(=O)[O-])N=CO1	REAL300004354214	0	46	0.0	-80.29	371.90	3.70	-76.59
CCC[N@H+]1CCC[C@H]1CNC(=O)COCC1=C(C(=O)[O-])N=CO1	REAL300004354214	1	46	0.0	-80.96	365.66	3.38	-77.58
CCC[N@@H+]1CCC[C@H]1CNC(=O)C=CC1=CC=C(C(=O)[O-])O1	REAL300004354215	0	44	0.0	-66.31	355.47	8.25	-58.06
CCC[N@H+]1CCC[C@H]1CNC(=O)C=CC1=CC=C(C(=O)[O-])O1	REAL300004354215	1	44	0.0	-69.57	353.35	7.42	-62.15
CCC[N@@H+]1CCC[C@H]1CNC(=O)C1=CC=C(C)C(C(=O)[O-])=C1	REAL300004354216	0	46	0.0	-81.08	354.87	8.51	-72.57
CCC[N@H+]1CCC[C@H]1CNC(=O)C1=CC=C(C)C(C(=O)[O-])=C1	REAL300004354216	1	46	0.0	-81.70	348.90	8.18	-73.52
CCC[N@@H+]1CCC[C@H]1CNC(=O)C1=CC(C(=O)[O-])=CN=C1C	REAL300004354217	0	45	0.0	-56.46	344.23	7.00	-49.46
CCC[N@H+]1CCC[C@H]1CNC(=O)C1=CC(C(=O)[O-])=CN=C1C	REAL300004354217	1	45	0.0	-60.74	344.34	6.51	-54.23
CCC[N@@H+]1CCC[C@H]1CNC(=O)CCCN1C=CC(C(=O)[O-])=N1	REAL300004354218	0	49	0.0	-90.64	388.83	7.50	-83.14
CCC[N@H+]1CCC[C@H]1CNC(=O)CCCN1C=CC(C(=O)[O-])=N1	REAL300004354218	1	49	0.0	-91.20	382.66	7.18	-84.02
CCC[N@@H+]1CCC[C@H]1CNC(=O)[C@H]1CC[C@@H](CCC(=O)[O-])O1	REAL300004354219	0	50	0.0	-80.18	377.97	8.17	-72.01
CCC[N@H+]1CCC[C@H]1CNC(=O)[C@H]1CC[C@@H](CCC(=O)[O-])O1	REAL300004354219	1	50	0.0	-79.94	376.79	7.59	-72.35
CCC[N@@H+]1CCC[C@H]1CNC(=O)CC[C@@H]1C[C@H](C(=O)[O-])CO1	REAL300004354220	0	50	0.0	-70.98	381.06	6.83	-64.15
CCC[N@H+]1CCC[C@H]1CNC(=O)CC[C@@H]1C[C@H](C(=O)[O-])CO1	REAL300004354220	1	50	0.0	-71.95	374.83	6.43	-65.52
CCC[N@@H+]1CCC[C@H]1CNC(=O)[C@@H]1C2C=CC(CC2)[C@@H]1C(=O)[O-]	REAL300004354221	0	51	0.0	-47.28	361.35	9.31	-37.97
CCC[N@H+]1CCC[C@H]1CNC(=O)[C@@H]1C2C=CC(CC2)[C@@H]1C(=O)[O-]	REAL300004354221	1	51	0.0	-46.60	355.57	8.96	-37.64
CCC[N@@H+]1CCC[C@H]1CNC(=O)CN1CCCC(C(=O)[O-])C1	REAL300004354222	1	51	0.0	-69.91	377.79	6.06	-63.85
CCC[N@H+]1CCC[C@H]1CNC(=O)CN1CCCC(C(=O)[O-])C1	REAL300004354222	1	51	0.0	-71.05	372.61	5.69	-65.36
CCC[N@@H+]1CCC[C@H]1CNC(=O)C1(C(=O)[O-])CC1C1=CC=CC=C1	REAL300004354223	0	50	0.0	-53.31	380.95	10.01	-43.30
CCC[N@H+]1CCC[C@H]1CNC(=O)C1(C(=O)[O-])CC1C1=CC=CC=C1	REAL300004354223	1	50	0.0	-52.77	375.24	9.52	-43.25
CCC[N@@H+]1CCC[C@H]1CNC(=O)C1=C(CC(=O)[O-])C2=CC=CC=C2N1	REAL300004354224	0	50	0.0	-78.23	391.00	8.74	-69.49
CCC[N@H+]1CCC[C@H]1CNC(=O)C1=C(CC(=O)[O-])C2=CC=CC=C2N1	REAL300004354224	1	50	0.0	-78.09	384.92	8.34	-69.75
CCC[N@@H+]1CCC[C@H]1CNC(=O)CN1C=C(C(=O)[O-])C2=CC=CC=C21	REAL300004354225	0	50	0.0	-91.68	396.84	10.15	-81.53
CCC[N@H+]1CCC[C@H]1CNC(=O)CN1C=C(C(=O)[O-])C2=CC=CC=C21	REAL300004354225	1	50	0.0	-92.05	390.73	9.74	-82.31
CCC[N@@H+]1CCC[C@H]1CNC(=O)C1=CC(C(=O)[O-])=CC=C1C	REAL300004354226	0	46	0.0	-56.21	352.31	9.11	-47.10
CCC[N@H+]1CCC[C@H]1CNC(=O)C1=CC(C(=O)[O-])=CC=C1C	REAL300004354226	1	46	0.0	-61.93	348.86	8.30	-53.63
CCC[N@@H+]1CCC[C@H]1CNC(=O)C1=CN=CC(C(=O)[O-])=C1C	REAL300004354227	0	45	0.0	-72.05	340.48	7.21	-64.84
CCC[N@H+]1CCC[C@H]1CNC(=O)C1=CN=CC(C(=O)[O-])=C1C	REAL300004354227	1	45	0.0	-73.46	338.34	6.40	-67.06
CCC[N@@H+]1CCC[C@H]1CNC(=O)C1=CC=C(C(=O)[O-])C=C1C	REAL300004354228	0	46	0.0	-73.63	354.59	8.68	-64.95
CCC[N@H+]1CCC[C@H]1CNC(=O)C1=CC=C(C(=O)[O-])C=C1C	REAL300004354228	1	46	0.0	-74.06	348.92	8.31	-65.75
CCC[N@@H+]1CCC[C@H]1CNC(=O)C1=CC=C(C(=O)[O-])C=C1Cl	REAL300004354229	0	43	0.0	-72.40	351.34	8.54	-63.86
CCC[N@H+]1CCC[C@H]1CNC(=O)C1=CC=C(C(=O)[O-])C=C1Cl	REAL300004354229	1	43	0.0	-72.93	345.42	8.14	-64.79
CCC[N@@H+]1CCC[C@H]1CNC(=O)C1CC2(CC(C(=O)[O-])C2)C1	REAL300004354230	0	50	0.0	-73.31	375.49	9.28	-64.03
CCC[N@H+]1CCC[C@H]1CNC(=O)C1CC2(CC(C(=O)[O-])C2)C1	REAL300004354230	1	50	0.0	-73.64	373.50	8.49	-65.15
CCC[N@@H+]1CCC[C@H]1CNC(=O)C1=CC(OC)=CC(C(=O)[O-])=N1	REAL300004354231	0	46	0.0	-51.27	362.71	6.04	-45.23
CCC[N@H+]1CCC[C@H]1CNC(=O)C1=CC(OC)=CC(C(=O)[O-])=N1	REAL300004354231	1	46	0.0	-58.53	360.60	5.22	-53.31
CCC[N@@H+]1CCC[C@H]1CNC(=O)C1=CC=C(CCC(=O)[O-])C=C1	REAL300004354232	0	49	0.0	-72.43	382.43	9.62	-62.81
CCC[N@H+]1CCC[C@H]1CNC(=O)C1=CC=C(CCC(=O)[O-])C=C1	REAL300004354232	1	49	0.0	-72.60	376.29	9.20	-63.40
CCC[N@@H+]1CCC[C@H]1CNC(=O)C1CC2(C1)C(C(=O)[O-])C2(F)F	REAL300004354233	0	47	0.0	-79.32	367.88	8.67	-70.65
CCC[N@H+]1CCC[C@H]1CNC(=O)C1CC2(C1)C(C(=O)[O-])C2(F)F	REAL300004354233	1	47	0.0	-75.02	362.67	8.94	-66.08
CCC[N@@H+]1CCC[C@H]1CNC(=O)C1=C(C)SC(C(=O)[O-])=C1	REAL300004354234	0	43	0.0	-57.77	344.11	8.28	-49.49
CCC[N@H+]1CCC[C@H]1CNC(=O)C1=C(C)SC(C(=O)[O-])=C1	REAL300004354234	1	43	0.0	-63.01	341.95	7.46	-55.55
CCC[N@@H+]1CCC[C@H]1CNC(=O)C1=CC2=C(SC(C(=O)[O-])=C2)S1	REAL300004354235	0	43	0.0	-73.78	366.08	9.01	-64.77
CCC[N@H+]1CCC[C@H]1CNC(=O)C1=CC2=C(SC(C(=O)[O-])=C2)S1	REAL300004354235	1	43	0.0	-74.58	362.58	8.22	-66.36
CCC[N@@H+]1CCC[C@H]1CNC(=O)C1=CC(OC)=CC(C(=O)[O-])=C1Cl	REAL300004354236	0	47	0.0	-74.52	370.86	7.83	-66.69
CCC[N@H+]1CCC[C@H]1CNC(=O)C1=CC(OC)=CC(C(=O)[O-])=C1Cl	REAL300004354236	1	47	0.0	-75.68	370.46	7.31	-68.37
CCC[N@@H+]1CCC[C@H]1CNC(=O)C1=C(F)C=CC(C(=O)[O-])=C1C	REAL300004354237	0	46	0.0	-59.81	358.78	8.74	-51.07
CCC[N@H+]1CCC[C@H]1CNC(=O)C1=C(F)C=CC(C(=O)[O-])=C1C	REAL300004354237	1	46	0.0	-63.15	356.53	7.91	-55.24
CCC[N@@H+]1CCC[C@H]1CNC(=O)C1=CC2=C(C(=O)[O-])C=CC=C2S1	REAL300004354238	0	46	0.0	-80.25	371.45	9.72	-70.53
CCC[N@H+]1CCC[C@H]1CNC(=O)C1=CC2=C(C(=O)[O-])C=CC=C2S1	REAL300004354238	1	46	0.0	-80.31	367.94	8.91	-71.40
CCC[N@@H+]1CCC[C@H]1CNC(=O)CCC1=CC=CN=C1C(=O)[O-]	REAL300004354239	0	48	0.0	-65.96	366.52	7.61	-58.35
CCC[N@H+]1CCC[C@H]1CNC(=O)CCC1=CC=CN=C1C(=O)[O-]	REAL300004354239	1	48	0.0	-71.28	366.10	7.13	-64.15
CCC[N@@H+]1CCC[C@H]1CNC(=O)/C=C/C1=CC=C(C(=O)[O-])C=C1	REAL300004354240	0	47	0.0	-77.26	370.79	9.62	-67.64
CCC[N@H+]1CCC[C@H]1CNC(=O)/C=C/C1=CC=C(C(=O)[O-])C=C1	REAL300004354240	1	47	0.0	-77.50	367.29	8.83	-68.67
CCC[N@@H+]1CCC[C@H]1CNC(=O)C1(C(=O)[O-])CC2(CCC2)C1	REAL300004354241	0	50	0.0	-54.42	374.47	8.74	-45.68
CCC[N@H+]1CCC[C@H]1CNC(=O)C1(C(=O)[O-])CC2(CCC2)C1	REAL300004354241	1	50	0.0	-53.56	363.93	8.33	-45.23
CCC[N@@H+]1CCC[C@H]1CNC(=O)C1=CC2=C(N1)C(C(=O)[O-])=CS2	REAL300004354242	0	44	0.0	-60.10	358.51	7.17	-52.93
CCC[N@H+]1CCC[C@H]1CNC(=O)C1=CC2=C(N1)C(C(=O)[O-])=CS2	REAL300004354242	1	44	0.0	-64.38	357.92	6.63	-57.75
CCC[N@@H+]1CCC[C@H]1CNC(=O)C1=CC2=C(C=C(C(=O)[O-])S2)N1	REAL300004354243	0	44	0.0	-75.27	364.21	7.18	-68.09
CCC[N@H+]1CCC[C@H]1CNC(=O)C1=CC2=C(C=C(C(=O)[O-])S2)N1	REAL300004354243	1	44	0.0	-75.65	358.03	6.78	-68.87
CCC[N@@H+]1CCC[C@H]1CNC(=O)C1=CC2=C(N1)C(C(=O)[O-])=CO2	REAL300004354244	0	44	0.0	-65.61	355.68	6.12	-59.49
CCC[N@H+]1CCC[C@H]1CNC(=O)C1=CC2=C(N1)C(C(=O)[O-])=CO2	REAL300004354244	1	44	0.0	-66.14	349.26	5.77	-60.37
CCC[N@@H+]1CCC[C@H]1CNC(=O)C1=CC=CC(C(=O)[O-])=C1C	REAL300004354245	0	46	0.0	-80.71	346.43	8.99	-71.72
CCC[N@H+]1CCC[C@H]1CNC(=O)C1=CC=CC(C(=O)[O-])=C1C	REAL300004354245	1	46	0.0	-79.86	342.79	8.18	-71.68
CCC[N@@H+]1CCC[C@H]1CNC(=O)C=CC1=CC=C(C(=O)[O-])N=C1	REAL300004354246	0	46	0.0	-78.27	366.56	7.85	-70.42
CCC[N@H+]1CCC[C@H]1CNC(=O)C=CC1=CC=C(C(=O)[O-])N=C1	REAL300004354246	1	46	0.0	-78.83	362.95	7.04	-71.79
CCC[N@@H+]1CCC[C@H]1CNC(=O)[C@@H]1[C@H]2CC[C@H](O2)[C@@H]1C(=O)[O-]	REAL300004354247	0	48	0.0	-65.26	358.91	6.35	-58.91
CCC[N@H+]1CCC[C@H]1CNC(=O)[C@@H]1[C@H]2CC[C@H](O2)[C@@H]1C(=O)[O-]	REAL300004354247	1	48	0.0	-68.07	352.70	6.26	-61.81
CCC[N@@H+]1CCC[C@H]1CNC(=O)C1=CC=CC2=C(C(=O)[O-])C=CC=C12	REAL300004354248	0	49	0.0	-80.39	370.84	10.51	-69.88
CCC[N@H+]1CCC[C@H]1CNC(=O)C1=CC=CC2=C(C(=O)[O-])C=CC=C12	REAL300004354248	1	49	0.0	-80.80	368.75	9.70	-71.10
CCC[N@@H+]1CCC[C@H]1CNC(=O)CC1=CC=C(C(=O)[O-])C=C1C	REAL300004354249	0	49	0.0	-86.30	374.74	9.31	-76.99
CCC[N@H+]1CCC[C@H]1CNC(=O)CC1=CC=C(C(=O)[O-])C=C1C	REAL300004354249	1	49	0.0	-85.29	374.27	8.79	-76.50
CCC[N@@H+]1CCC[C@H]1CNC(=O)CC1=CC(C(=O)[O-])=CS1	REAL300004354250	0	43	0.0	-79.56	355.35	7.78	-71.78
CCC[N@H+]1CCC[C@H]1CNC(=O)CC1=CC(C(=O)[O-])=CS1	REAL300004354250	1	43	0.0	-80.15	349.11	7.46	-72.69
CCC[N@@H+]1CCC[C@H]1CNC(=O)CC1=CC=C(C(=O)[O-])C(F)=C1	REAL300004354251	0	46	0.0	-87.77	362.57	8.87	-78.90
CCC[N@H+]1CCC[C@H]1CNC(=O)CC1=CC=C(C(=O)[O-])C(F)=C1	REAL300004354251	1	46	0.0	-86.66	362.11	8.35	-78.31
CCC[N@@H+]1CCC[C@H]1CNC(=O)C1=C2CCCCC2=C(C(=O)[O-])S1	REAL300004354252	0	50	0.0	-63.36	382.34	9.70	-53.66
CCC[N@H+]1CCC[C@H]1CNC(=O)C1=C2CCCCC2=C(C(=O)[O-])S1	REAL300004354252	1	50	0.0	-67.28	381.95	9.18	-58.10
CCC[N@@H+]1CCC[C@H]1CNC(=O)C12CCC(C(=O)[O-])(CC1)CC2	REAL300004354253	0	53	0.0	-74.88	378.42	9.34	-65.54
CCC[N@H+]1CCC[C@H]1CNC(=O)C12CCC(C(=O)[O-])(CC1)CC2	REAL300004354253	1	53	0.0	-75.88	376.52	8.54	-67.34
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C[C@@H](CNC(=O)C1CCN(S(=O)(=O)C2=CC=C(C(=O)[O-])O2)CC1)[NH+](C)C	REAL300004354976	0	51	0.0	-89.31	406.18	4.30	-85.01
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C[C@@H](CNC(=O)C1=CC(Br)=CC(C(=O)[O-])=C1)[NH+](C)C	REAL300004354979	0	36	0.0	-78.04	306.58	7.04	-71.00
C[C@@H](CNC(=O)C1=CC=CC=C1C1=CC=CC=C1C(=O)[O-])[NH+](C)C	REAL300004354980	0	46	0.0	-67.80	349.23	9.46	-58.34
C[C@@H](CNC(=O)C1=C(CC(=O)[O-])C2=CC=CC=C2N1)[NH+](C)C	REAL300004354981	0	43	0.0	-82.45	337.44	7.15	-75.30
C[C@@H](CNC(=O)CC1CCCC2=CC=C(C(=O)[O-])C=C21)[NH+](C)C	REAL300004354982	0	49	0.0	-72.17	362.37	9.02	-63.15
C[C@@H](CNC(=O)C1CC(C(=O)[O-])=NN1C1=CC=CC=C1)[NH+](C)C	REAL300004354983	0	45	0.0	-84.99	351.58	6.67	-78.32
C[C@@H](CNC(=O)C1=C(CC(=O)[O-])C2=CC=CC=C2N1)[NH+](C)C	REAL300004354984	0	43	0.0	-82.45	337.44	7.15	-75.30
C[C@@H](CNC(=O)CN1C=C(C(=O)[O-])C2=CC=CC=C21)[NH+](C)C	REAL300004354985	0	43	0.0	-93.42	343.24	8.56	-84.86
C[C@@H](CNC(=O)C1=CC2=C(SC(C(=O)[O-])=C2)S1)[NH+](C)C	REAL300004354986	0	36	0.0	-76.16	315.10	7.02	-69.14
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C[C@@H](CNC(=O)C1=CC2=C(C(=O)[O-])C=CC=C2S1)[NH+](C)C	REAL300004354988	0	39	0.0	-82.99	318.36	7.36	-75.63
C[C@@H](CNC(=O)C1=CC=CC2=C(C(=O)[O-])C=CC=C12)[NH+](C)C	REAL300004354989	0	42	0.0	-83.29	319.17	8.18	-75.11
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C[NH+]1CCC(C)(CNC(=O)CN2CCCC(C(=O)[O-])C2)CC1	REAL300004355318	1	51	0.0	-74.44	366.26	5.91	-68.53
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CC1=C(C(=O)[O-])C=NC=C1C(=O)NCC1(C)CC[NH+](C)CC1	REAL300004355323	0	45	0.0	-76.68	332.01	6.62	-70.06
CC1=CC(C(=O)[O-])=CC=C1C(=O)NCC1(C)CC[NH+](C)CC1	REAL300004355324	0	46	0.0	-76.15	342.39	8.52	-67.63
C[NH+]1CCC(C)(CNC(=O)C2=CC=C(C(=O)[O-])C=C2Cl)CC1	REAL300004355325	0	43	0.0	-75.15	338.85	8.35	-66.80
C[NH+]1CCC(C)(CNC(=O)C2CC3(CC(C(=O)[O-])C3)C2)CC1	REAL300004355326	0	50	0.0	-78.98	367.30	8.72	-70.26
COC1=CC(C(=O)[O-])=NC(C(=O)NCC2(C)CC[NH+](C)CC2)=C1	REAL300004355327	0	46	0.0	-62.65	354.22	5.45	-57.20
C[NH+]1CCC(C)(CNC(=O)C2=CC=C(CCC(=O)[O-])C=C2)CC1	REAL300004355328	0	49	0.0	-75.74	369.95	9.43	-66.31
C[NH+]1CCC(C)(CNC(=O)C2CC3(C2)C(C(=O)[O-])C3(F)F)CC1	REAL300004355329	0	47	0.0	-83.24	355.96	9.03	-74.21
CC1=C(C(=O)NCC2(C)CC[NH+](C)CC2)C=C(C(=O)[O-])S1	REAL300004355330	0	43	0.0	-66.18	335.63	7.69	-58.49
C[NH+]1CCC(C)(CNC(=O)C2=CC3=C(SC(C(=O)[O-])=C3)S2)CC1	REAL300004355331	0	43	0.0	-77.60	356.18	8.42	-69.18
COC1=CC(C(=O)[O-])=C(Cl)C(C(=O)NCC2(C)CC[NH+](C)CC2)=C1	REAL300004355332	0	47	0.0	-80.33	364.08	7.53	-72.80
CC1=C(C(=O)[O-])C=CC(F)=C1C(=O)NCC1(C)CC[NH+](C)CC1	REAL300004355333	0	46	0.0	-67.65	350.33	8.16	-59.49
C[NH+]1CCC(C)(CNC(=O)C2=CC3=C(C(=O)[O-])C=CC=C3S2)CC1	REAL300004355334	0	46	0.0	-87.28	361.54	9.14	-78.14
C[NH+]1CCC(C)(CNC(=O)CCC2=CC=CN=C2C(=O)[O-])CC1	REAL300004355335	0	48	0.0	-77.63	359.97	7.32	-70.31
C[NH+]1CCC(C)(CNC(=O)/C=C/C2=CC=C(C(=O)[O-])C=C2)CC1	REAL300004355336	0	47	0.0	-80.34	360.89	9.04	-71.30
C[NH+]1CCC(C)(CNC(=O)C2(C(=O)[O-])CC3(CCC3)C2)CC1	REAL300004355337	0	50	0.0	-58.80	357.27	8.56	-50.24
C[NH+]1CCC(C)(CNC(=O)C2=CC3=C(N2)C(C(=O)[O-])=CS3)CC1	REAL300004355338	0	44	0.0	-66.82	351.54	6.86	-59.96
C[NH+]1CCC(C)(CNC(=O)C2=CC3=C(C=C(C(=O)[O-])S3)N2)CC1	REAL300004355339	0	44	0.0	-77.11	351.73	6.99	-70.12
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CC1=CC(C(=O)[O-])=CC=C1CC(=O)NCC1(C)CC[NH+](C)CC1	REAL300004355345	0	49	0.0	-89.16	367.75	8.99	-80.17
C[NH+]1CCC(C)(CNC(=O)CC2=CC(C(=O)[O-])=CS2)CC1	REAL300004355346	0	43	0.0	-85.99	342.59	7.66	-78.33
C[NH+]1CCC(C)(CNC(=O)CC2=CC=C(C(=O)[O-])C(F)=C2)CC1	REAL300004355347	0	46	0.0	-90.43	355.59	8.56	-81.87
C[NH+]1CCC(C)(CNC(=O)C2=C3CCCCC3=C(C(=O)[O-])S2)CC1	REAL300004355348	0	50	0.0	-70.15	375.38	9.39	-60.76
C[NH+]1CCC(C)(CNC(=O)C23CCC(C(=O)[O-])(CC2)CC3)CC1	REAL300004355349	0	53	0.0	-77.96	369.92	8.76	-69.20
O=C([O-])C1CCC[N@@H+](CC(=O)NC(CO)C2=C(F)C=CC=C2F)C1	REAL300004355415	0	44	0.0	-47.05	349.14	5.42	-41.63
O=C([O-])C1CCC[N@H+](CC(=O)NC(CO)C2=C(F)C=CC=C2F)C1	REAL300004355415	1	44	0.0	-44.91	341.65	4.98	-39.93
CC(O)CC1CCCCN1C(=O)C[N@@H+]1CCCC(C(=O)[O-])C1	REAL300004355488	0	50	0.0	-45.44	350.59	6.62	-38.82
CC(O)CC1CCCCN1C(=O)C[N@H+]1CCCC(C(=O)[O-])C1	REAL300004355488	1	50	0.0	-47.39	358.82	6.20	-41.19
C[C@@H](C1CCCCC1)N(C)C(=O)C[N@@H+]1CCCC(C(=O)[O-])C1	REAL300004355550	0	52	0.0	-45.78	360.80	9.78	-36.00
C[C@@H](C1CCCCC1)N(C)C(=O)C[N@H+]1CCCC(C(=O)[O-])C1	REAL300004355550	1	52	0.0	-46.33	364.59	10.27	-36.06
CN(C(=O)C[N@@H+]1CCCC(C(=O)[O-])C1)C1=CC=C2C=CNC2=C1	REAL300004355700	0	44	0.0	-50.59	343.53	9.03	-41.56
CN(C(=O)C[N@H+]1CCCC(C(=O)[O-])C1)C1=CC=C2C=CNC2=C1	REAL300004355700	1	44	0.0	-51.36	344.69	9.06	-42.30
O=C([O-])COC1=CC=CC(C(=O)N2CC[N@@H+]3C[C@H](O)C[C@H]3C2)=C1	REAL300004355738	0	43	0.0	-81.04	336.93	4.75	-76.29
O=C([O-])COC1=CC=CC(C(=O)N2CC[N@H+]3C[C@H](O)C[C@H]3C2)=C1	REAL300004355738	1	43	0.0	-66.80	332.86	4.30	-62.50
CC(SC1=CC=CC=C1C(=O)N1CC[N@@H+]2C[C@H](O)C[C@H]2C1)C(=O)[O-]	REAL300004355739	0	46	0.0	-80.07	361.50	6.23	-73.84
CC(SC1=CC=CC=C1C(=O)N1CC[N@H+]2C[C@H](O)C[C@H]2C1)C(=O)[O-]	REAL300004355739	1	46	0.0	-81.50	355.07	5.71	-75.79
CCOC1=CC(C(=O)N2CC[N@@H+]3C[C@H](O)C[C@H]3C2)=CC=C1OCC(=O)[O-]	REAL300004355740	0	50	0.0	-80.67	387.95	5.43	-75.24
CCOC1=CC(C(=O)N2CC[N@H+]3C[C@H](O)C[C@H]3C2)=CC=C1OCC(=O)[O-]	REAL300004355740	1	50	0.0	-82.98	382.15	4.56	-78.42
O=C([O-])C1=CC=C(CCC(=O)N2CC[N@@H+]3C[C@H](O)C[C@H]3C2)C=C1	REAL300004355741	0	45	0.0	-80.10	352.03	6.38	-73.72
O=C([O-])C1=CC=C(CCC(=O)N2CC[N@H+]3C[C@H](O)C[C@H]3C2)C=C1	REAL300004355741	1	45	0.0	-80.48	348.17	6.08	-74.40
O=C([O-])C1=CC=C(C=CC(=O)N2CC[N@@H+]3C[C@H](O)C[C@H]3C2)C=C1	REAL300004355742	0	43	0.0	-80.93	339.37	6.02	-74.91
O=C([O-])C1=CC=C(C=CC(=O)N2CC[N@H+]3C[C@H](O)C[C@H]3C2)C=C1	REAL300004355742	1	43	0.0	-80.36	336.83	5.56	-74.80
O=C([O-])C1=CC=C(S(=O)(=O)NCC(=O)N2CC[N@@H+]3C[C@H](O)C[C@H]3C2)C=C1	REAL300004355743	0	47	0.0	-78.28	384.63	1.18	-77.10
O=C([O-])C1=CC=C(S(=O)(=O)NCC(=O)N2CC[N@H+]3C[C@H](O)C[C@H]3C2)C=C1	REAL300004355743	1	47	0.0	-78.43	382.76	0.76	-77.67
O=C([O-])C1=CC(C(=O)N2CC[N@@H+]3C[C@H](O)C[C@H]3C2)=CC([N+](=O)[O-])=C1	REAL300004355744	0	41	0.0	-76.90	332.77	5.15	-71.75
O=C([O-])C1=CC(C(=O)N2CC[N@H+]3C[C@H](O)C[C@H]3C2)=CC([N+](=O)[O-])=C1	REAL300004355744	1	41	0.0	-63.26	329.81	4.65	-58.61
O=C([O-])C1=CC(C(=O)N2CC[N@@H+]3C[C@H](O)C[C@H]3C2)=CC([N+](=O)[O-])=C1	REAL300004355745	0	41	0.0	-76.90	332.77	5.15	-71.75
O=C([O-])C1=CC(C(=O)N2CC[N@H+]3C[C@H](O)C[C@H]3C2)=CC([N+](=O)[O-])=C1	REAL300004355745	1	41	0.0	-63.26	329.81	4.65	-58.61
CC1=C(C(=O)[O-])C=NN1C1=CC=C(C(=O)N2CC[N@@H+]3C[C@H](O)C[C@H]3C2)C=C1	REAL300004355746	0	49	0.0	-81.49	380.87	6.05	-75.44
CC1=C(C(=O)[O-])C=NN1C1=CC=C(C(=O)N2CC[N@H+]3C[C@H](O)C[C@H]3C2)C=C1	REAL300004355746	1	49	0.0	-83.33	375.06	5.14	-78.19
O=C([O-])C1=NN(C2=CC=CC=C2)C(C(=O)N2CC[N@@H+]3C[C@H](O)C[C@H]3C2)=C1	REAL300004355747	0	46	0.0	-72.70	360.90	5.66	-67.04
O=C([O-])C1=NN(C2=CC=CC=C2)C(C(=O)N2CC[N@H+]3C[C@H](O)C[C@H]3C2)=C1	REAL300004355747	1	46	0.0	-74.68	354.53	5.23	-69.45
O=C([O-])C1=CC=CC=C1CCC(=O)N1CC[N@@H+]2C[C@H](O)C[C@H]2C1	REAL300004355748	0	45	0.0	-68.14	343.05	6.04	-62.10
O=C([O-])C1=CC=CC=C1CCC(=O)N1CC[N@H+]2C[C@H](O)C[C@H]2C1	REAL300004355748	1	45	0.0	-71.56	340.55	5.65	-65.91
CC1=CC(C(=O)N2CC[N@@H+]3C[C@H](O)C[C@H]3C2)=CC(C)=C1OCC(=O)[O-]	REAL300004355749	0	49	0.0	-78.49	379.74	6.28	-72.21
CC1=CC(C(=O)N2CC[N@H+]3C[C@H](O)C[C@H]3C2)=CC(C)=C1OCC(=O)[O-]	REAL300004355749	1	49	0.0	-78.41	377.84	5.87	-72.54
O=C([O-])C1=CC=CC(CC(=O)N2CC[N@@H+]3C[C@H](O)C[C@H]3C2)=C1	REAL300004355750	0	42	0.0	-85.81	330.46	5.57	-80.24
O=C([O-])C1=CC=CC(CC(=O)N2CC[N@H+]3C[C@H](O)C[C@H]3C2)=C1	REAL300004355750	1	42	0.0	-85.53	326.78	5.26	-80.27
O=C([O-])C1=CC=C(C(=O)N2CC[N@@H+]3C[C@H](O)C[C@H]3C2)C(F)=C1	REAL300004355751	0	39	0.0	-74.88	311.72	4.54	-70.34
O=C([O-])C1=CC=C(C(=O)N2CC[N@H+]3C[C@H](O)C[C@H]3C2)C(F)=C1	REAL300004355751	1	39	0.0	-72.16	309.99	4.14	-68.02
O=C([O-])C1=CC=C(CC(=O)N2CC[N@@H+]3C[C@H](O)C[C@H]3C2)C=C1	REAL300004355752	0	42	0.0	-89.58	330.62	5.49	-84.09
O=C([O-])C1=CC=C(CC(=O)N2CC[N@H+]3C[C@H](O)C[C@H]3C2)C=C1	REAL300004355752	1	42	0.0	-90.39	325.96	4.65	-85.74
CC1=NC(C(=O)N2CC[N@@H+]3C[C@H](O)C[C@H]3C2)=CC=C1C(=O)[O-]	REAL300004355753	0	41	0.0	-64.29	316.94	4.08	-60.21
CC1=NC(C(=O)N2CC[N@H+]3C[C@H](O)C[C@H]3C2)=CC=C1C(=O)[O-]	REAL300004355753	1	41	0.0	-64.73	313.51	3.57	-61.16
O=C([O-])C1=CC(Br)=CC(C(=O)N2CC[N@@H+]3C[C@H](O)C[C@H]3C2)=C1	REAL300004355754	0	39	0.0	-78.15	326.01	5.09	-73.06
O=C([O-])C1=CC(Br)=CC(C(=O)N2CC[N@H+]3C[C@H](O)C[C@H]3C2)=C1	REAL300004355754	1	39	0.0	-76.68	324.02	4.64	-72.04
O=C([O-])CC1=CC=CC(C(=O)N2CC[N@@H+]3C[C@H](O)C[C@H]3C2)=C1	REAL300004355755	0	42	0.0	-77.53	325.54	5.19	-72.34
O=C([O-])CC1=CC=CC(C(=O)N2CC[N@H+]3C[C@H](O)C[C@H]3C2)=C1	REAL300004355755	1	42	0.0	-81.32	323.95	4.78	-76.54
O=C([O-])C1=CC=CC=C1C1=CC=CC=C1C(=O)N1CC[N@@H+]2C[C@H](O)C[C@H]2C1	REAL300004355756	0	49	0.0	-80.83	373.04	8.29	-72.54
O=C([O-])C1=CC=CC=C1C1=CC=CC=C1C(=O)N1CC[N@H+]2C[C@H](O)C[C@H]2C1	REAL300004355756	1	49	0.0	-82.31	369.68	8.41	-73.90
CC1=COC(CC(=O)[O-])=C1C(=O)N1CC[N@@H+]2C[C@H](O)C[C@H]2C1	REAL300004355757	0	42	0.0	-53.76	331.19	4.23	-49.53
CC1=COC(CC(=O)[O-])=C1C(=O)N1CC[N@H+]2C[C@H](O)C[C@H]2C1	REAL300004355757	1	42	0.0	-75.63	331.77	4.08	-71.55
O=C([O-])C1CCC(CC(=O)N2CC[N@@H+]3C[C@H](O)C[C@H]3C2)CC1	REAL300004355758	0	48	0.0	-83.48	350.75	5.77	-77.71
O=C([O-])C1CCC(CC(=O)N2CC[N@H+]3C[C@H](O)C[C@H]3C2)CC1	REAL300004355758	1	48	0.0	-84.25	346.09	4.90	-79.35
O=C([O-])C12CCC(C(=O)N3CC[N@@H+]4C[C@H](O)C[C@H]4C3)(CC1)C2	REAL300004355759	0	46	0.0	-86.61	331.88	4.87	-81.74
O=C([O-])C12CCC(C(=O)N3CC[N@H+]4C[C@H](O)C[C@H]4C3)(CC1)C2	REAL300004355759	1	46	0.0	-88.44	329.26	4.48	-83.96
O=C([O-])C12CCC(C(=O)N3CC[N@@H+]4C[C@H](O)C[C@H]4C3)(CC1)CC2	REAL300004355760	0	49	0.0	-78.13	340.64	5.11	-73.02
O=C([O-])C12CCC(C(=O)N3CC[N@H+]4C[C@H](O)C[C@H]4C3)(CC1)CC2	REAL300004355760	1	49	0.0	-79.69	335.43	4.27	-75.42
O=C([O-])C1=C2N=CC=C(C(=O)N3CC[N@@H+]4C[C@H](O)C[C@H]4C3)N2N=C1	REAL300004355761	0	41	0.0	-92.13	334.03	3.52	-88.61
O=C([O-])C1=C2N=CC=C(C(=O)N3CC[N@H+]4C[C@H](O)C[C@H]4C3)N2N=C1	REAL300004355761	1	41	0.0	-90.78	331.12	3.04	-87.74
O=C([O-])CC1=C(C(=O)N2CC[N@@H+]3C[C@H](O)C[C@H]3C2)NC2=CC=CC=C21	REAL300004355762	0	46	0.0	-75.87	362.19	5.15	-70.72
O=C([O-])CC1=C(C(=O)N2CC[N@H+]3C[C@H](O)C[C@H]3C2)NC2=CC=CC=C21	REAL300004355762	1	46	0.0	-76.65	356.34	4.63	-72.02
O=C([O-])C1=CC=C2CCCC(CC(=O)N3CC[N@@H+]4C[C@H](O)C[C@H]4C3)C2=C1	REAL300004355763	0	52	0.0	-72.10	384.55	7.78	-64.32
O=C([O-])C1=CC=C2CCCC(CC(=O)N3CC[N@H+]4C[C@H](O)C[C@H]4C3)C2=C1	REAL300004355763	1	52	0.0	-73.30	381.94	7.30	-66.00
O=C([O-])C=CC1=CC=C(C(=O)N2CC[N@@H+]3C[C@H](O)C[C@H]3C2)O1	REAL300004355764	0	40	0.0	-63.70	322.33	4.31	-59.39
O=C([O-])C=CC1=CC=C(C(=O)N2CC[N@H+]3C[C@H](O)C[C@H]3C2)O1	REAL300004355764	1	40	0.0	-66.11	320.09	4.04	-62.07
O=C([O-])C1(C(=O)N2CC[N@@H+]3C[C@H](O)C[C@H]3C2)CC2(CCC2)C1	REAL300004355765	0	46	0.0	-55.53	335.56	5.22	-50.31
O=C([O-])C1(C(=O)N2CC[N@H+]3C[C@H](O)C[C@H]3C2)CC2(CCC2)C1	REAL300004355765	1	46	0.0	-52.28	328.85	4.67	-47.61
O=C([O-])COC1=CC=C(C(=O)N2CC[N@@H+]3C[C@H](O)C[C@H]3C2)C=C1	REAL300004355766	0	43	0.0	-75.60	335.84	4.75	-70.85
O=C([O-])COC1=CC=C(C(=O)N2CC[N@H+]3C[C@H](O)C[C@H]3C2)C=C1	REAL300004355766	1	43	0.0	-75.42	332.06	4.48	-70.94
O=C([O-])C1=NN(C2=CC=CC=C2)C(C(=O)N2CC[N@@H+]3C[C@H](O)C[C@H]3C2)C1	REAL300004355767	0	48	0.0	-86.14	373.39	5.34	-80.80
O=C([O-])C1=NN(C2=CC=CC=C2)C(C(=O)N2CC[N@H+]3C[C@H](O)C[C@H]3C2)C1	REAL300004355767	1	48	0.0	-82.40	370.05	4.88	-77.52
O=C([O-])CC1=CC=C(C(=O)N2CC[N@@H+]3C[C@H](O)C[C@H]3C2)C=C1	REAL300004355768	0	42	0.0	-74.46	326.97	5.24	-69.22
O=C([O-])CC1=CC=C(C(=O)N2CC[N@H+]3C[C@H](O)C[C@H]3C2)C=C1	REAL300004355768	1	42	0.0	-69.11	322.21	4.36	-64.75
O=C([O-])C=CC1=CC=C(C(=O)N2CC[N@@H+]3C[C@H](O)C[C@H]3C2)C=C1	REAL300004355769	0	43	0.0	-77.49	336.93	5.76	-71.73
O=C([O-])C=CC1=CC=C(C(=O)N2CC[N@H+]3C[C@H](O)C[C@H]3C2)C=C1	REAL300004355769	1	43	0.0	-77.92	332.17	4.87	-73.05
O=C([O-])C1=COC(C=CC(=O)N2CC[N@@H+]3C[C@H](O)C[C@H]3C2)=C1	REAL300004355770	0	40	0.0	-76.69	323.91	4.26	-72.43
O=C([O-])C1=COC(C=CC(=O)N2CC[N@H+]3C[C@H](O)C[C@H]3C2)=C1	REAL300004355770	1	40	0.0	-77.69	320.77	3.81	-73.88
O=C([O-])CCC1=CC=CC=C1C(=O)N1CC[N@@H+]2C[C@H](O)C[C@H]2C1	REAL300004355771	0	45	0.0	-79.84	343.57	6.06	-73.78
O=C([O-])CCC1=CC=CC=C1C(=O)N1CC[N@H+]2C[C@H](O)C[C@H]2C1	REAL300004355771	1	45	0.0	-78.75	339.12	5.69	-73.06
O=C([O-])C1=C(COCC(=O)N2CC[N@@H+]3C[C@H](O)C[C@H]3C2)OC=N1	REAL300004355772	0	42	0.0	-85.90	338.54	0.64	-85.26
O=C([O-])C1=C(COCC(=O)N2CC[N@H+]3C[C@H](O)C[C@H]3C2)OC=N1	REAL300004355772	1	42	0.0	-86.90	334.88	0.36	-86.54
O=C([O-])C1=CC=C(C=CC(=O)N2CC[N@@H+]3C[C@H](O)C[C@H]3C2)O1	REAL300004355773	0	40	0.0	-69.30	325.45	4.62	-64.68
O=C([O-])C1=CC=C(C=CC(=O)N2CC[N@H+]3C[C@H](O)C[C@H]3C2)O1	REAL300004355773	1	40	0.0	-71.01	322.32	4.16	-66.85
CC1=CC=C(C(=O)N2CC[N@@H+]3C[C@H](O)C[C@H]3C2)C=C1C(=O)[O-]	REAL300004355774	0	42	0.0	-59.45	320.13	4.95	-54.50
CC1=CC=C(C(=O)N2CC[N@H+]3C[C@H](O)C[C@H]3C2)C=C1C(=O)[O-]	REAL300004355774	1	42	0.0	-61.50	315.18	4.11	-57.39
CC1=NC=C(C(=O)[O-])C=C1C(=O)N1CC[N@@H+]2C[C@H](O)C[C@H]2C1	REAL300004355775	0	41	0.0	-62.81	321.08	3.30	-59.51
CC1=NC=C(C(=O)[O-])C=C1C(=O)N1CC[N@H+]2C[C@H](O)C[C@H]2C1	REAL300004355775	1	41	0.0	-61.82	317.69	2.88	-58.94
O=C([O-])C1=NN(CCCC(=O)N2CC[N@@H+]3C[C@H](O)C[C@H]3C2)C=C1	REAL300004355776	0	45	0.0	-97.24	355.63	4.36	-92.88
O=C([O-])C1=NN(CCCC(=O)N2CC[N@H+]3C[C@H](O)C[C@H]3C2)C=C1	REAL300004355776	1	45	0.0	-97.71	351.81	4.12	-93.59
O=C([O-])CC[C@@H]1CC[C@H](C(=O)N2CC[N@@H+]3C[C@H](O)C[C@H]3C2)O1	REAL300004355777	0	46	0.0	-86.75	346.10	4.65	-82.10
O=C([O-])CC[C@@H]1CC[C@H](C(=O)N2CC[N@H+]3C[C@H](O)C[C@H]3C2)O1	REAL300004355777	1	46	0.0	-87.17	342.12	4.36	-82.81
O=C([O-])[C@@H]1CO[C@H](CCC(=O)N2CC[N@@H+]3C[C@H](O)C[C@H]3C2)C1	REAL300004355778	0	46	0.0	-75.58	347.97	3.69	-71.89
O=C([O-])[C@@H]1CO[C@H](CCC(=O)N2CC[N@H+]3C[C@H](O)C[C@H]3C2)C1	REAL300004355778	1	46	0.0	-78.51	345.67	3.22	-75.29
O=C([O-])[C@H]1C2C=CC(CC2)[C@H]1C(=O)N1CC[N@@H+]2C[C@H](O)C[C@H]2C1	REAL300004355779	0	47	0.0	-60.79	333.54	5.85	-54.94
O=C([O-])[C@H]1C2C=CC(CC2)[C@H]1C(=O)N1CC[N@H+]2C[C@H](O)C[C@H]2C1	REAL300004355779	1	47	0.0	-55.40	322.36	5.70	-49.70
O=C([O-])C1CCCN(CC(=O)N2CC[N@@H+]3C[C@H](O)C[C@H]3C2)C1	REAL300004355780	1	47	0.0	-73.80	345.67	2.90	-70.90
O=C([O-])C1CCCN(CC(=O)N2CC[N@H+]3C[C@H](O)C[C@H]3C2)C1	REAL300004355780	1	47	0.0	-81.95	342.20	2.00	-79.95
O=C([O-])C1(C(=O)N2CC[N@@H+]3C[C@H](O)C[C@H]3C2)CC1C1=CC=CC=C1	REAL300004355781	0	46	0.0	-56.65	349.99	6.47	-50.18
O=C([O-])C1(C(=O)N2CC[N@H+]3C[C@H](O)C[C@H]3C2)CC1C1=CC=CC=C1	REAL300004355781	1	46	0.0	-61.01	347.69	5.86	-55.15
O=C([O-])CC1=C(C(=O)N2CC[N@@H+]3C[C@H](O)C[C@H]3C2)NC2=CC=CC=C21	REAL300004355782	0	46	0.0	-75.87	362.19	5.15	-70.72
O=C([O-])CC1=C(C(=O)N2CC[N@H+]3C[C@H](O)C[C@H]3C2)NC2=CC=CC=C21	REAL300004355782	1	46	0.0	-76.65	356.34	4.63	-72.02
O=C([O-])C1=CN(CC(=O)N2CC[N@@H+]3C[C@H](O)C[C@H]3C2)C2=CC=CC=C12	REAL300004355783	0	46	0.0	-97.76	363.79	6.96	-90.80
O=C([O-])C1=CN(CC(=O)N2CC[N@H+]3C[C@H](O)C[C@H]3C2)C2=CC=CC=C12	REAL300004355783	1	46	0.0	-98.32	362.11	6.52	-91.80
CC1=CC=C(C(=O)[O-])C=C1C(=O)N1CC[N@@H+]2C[C@H](O)C[C@H]2C1	REAL300004355784	0	42	0.0	-64.68	325.72	5.10	-59.58
CC1=CC=C(C(=O)[O-])C=C1C(=O)N1CC[N@H+]2C[C@H](O)C[C@H]2C1	REAL300004355784	1	42	0.0	-64.78	319.75	4.78	-60.00
CC1=C(C(=O)[O-])C=NC=C1C(=O)N1CC[N@@H+]2C[C@H](O)C[C@H]2C1	REAL300004355785	0	41	0.0	-73.06	315.11	3.19	-69.87
CC1=C(C(=O)[O-])C=NC=C1C(=O)N1CC[N@H+]2C[C@H](O)C[C@H]2C1	REAL300004355785	1	41	0.0	-73.07	310.96	2.72	-70.35
CC1=CC(C(=O)[O-])=CC=C1C(=O)N1CC[N@@H+]2C[C@H](O)C[C@H]2C1	REAL300004355786	0	42	0.0	-74.55	325.77	5.19	-69.36
CC1=CC(C(=O)[O-])=CC=C1C(=O)N1CC[N@H+]2C[C@H](O)C[C@H]2C1	REAL300004355786	1	42	0.0	-72.22	322.06	4.72	-67.50
O=C([O-])C1=CC=C(C(=O)N2CC[N@@H+]3C[C@H](O)C[C@H]3C2)C(Cl)=C1	REAL300004355787	0	39	0.0	-72.76	322.32	5.00	-67.76
O=C([O-])C1=CC=C(C(=O)N2CC[N@H+]3C[C@H](O)C[C@H]3C2)C(Cl)=C1	REAL300004355787	1	39	0.0	-70.31	320.48	4.60	-65.71
O=C([O-])C1CC2(C1)CC(C(=O)N1CC[N@@H+]3C[C@H](O)C[C@H]3C1)C2	REAL300004355788	0	46	0.0	-79.60	345.57	5.67	-73.93
O=C([O-])C1CC2(C1)CC(C(=O)N1CC[N@H+]3C[C@H](O)C[C@H]3C1)C2	REAL300004355788	1	46	0.0	-77.38	340.24	4.73	-72.65
COC1=CC(C(=O)[O-])=NC(C(=O)N2CC[N@@H+]3C[C@H](O)C[C@H]3C2)=C1	REAL300004355789	0	42	0.0	-51.76	330.58	2.92	-48.84
COC1=CC(C(=O)[O-])=NC(C(=O)N2CC[N@H+]3C[C@H](O)C[C@H]3C2)=C1	REAL300004355789	1	42	0.0	-54.65	326.95	2.80	-51.85
O=C([O-])CCC1=CC=C(C(=O)N2CC[N@@H+]3C[C@H](O)C[C@H]3C2)C=C1	REAL300004355790	0	45	0.0	-75.50	348.37	6.04	-69.46
O=C([O-])CCC1=CC=C(C(=O)N2CC[N@H+]3C[C@H](O)C[C@H]3C2)C=C1	REAL300004355790	1	45	0.0	-74.86	343.61	5.17	-69.69
O=C([O-])C1C(F)(F)C12CC(C(=O)N1CC[N@@H+]3C[C@H](O)C[C@H]3C1)C2	REAL300004355791	0	43	0.0	-71.25	340.76	5.36	-65.89
O=C([O-])C1C(F)(F)C12CC(C(=O)N1CC[N@H+]3C[C@H](O)C[C@H]3C1)C2	REAL300004355791	1	43	0.0	-87.98	335.28	5.02	-82.96
CC1=C(C(=O)N2CC[N@@H+]3C[C@H](O)C[C@H]3C2)C=C(C(=O)[O-])S1	REAL300004355792	0	39	0.0	-63.41	316.61	4.31	-59.10
CC1=C(C(=O)N2CC[N@H+]3C[C@H](O)C[C@H]3C2)C=C(C(=O)[O-])S1	REAL300004355792	1	39	0.0	-64.66	312.94	4.04	-60.62
O=C([O-])C1=CC2=C(S1)SC(C(=O)N1CC[N@@H+]3C[C@H](O)C[C@H]3C1)=C2	REAL300004355793	0	39	0.0	-80.01	332.54	5.01	-75.00
O=C([O-])C1=CC2=C(S1)SC(C(=O)N1CC[N@H+]3C[C@H](O)C[C@H]3C1)=C2	REAL300004355793	1	39	0.0	-79.46	329.21	4.56	-74.90
COC1=CC(C(=O)[O-])=C(Cl)C(C(=O)N2CC[N@@H+]3C[C@H](O)C[C@H]3C2)=C1	REAL300004355794	0	43	0.0	-76.86	345.22	4.12	-72.74
COC1=CC(C(=O)[O-])=C(Cl)C(C(=O)N2CC[N@H+]3C[C@H](O)C[C@H]3C2)=C1	REAL300004355794	1	43	0.0	-76.02	343.07	3.71	-72.31
CC1=C(C(=O)[O-])C=CC(F)=C1C(=O)N1CC[N@@H+]2C[C@H](O)C[C@H]2C1	REAL300004355795	0	42	0.0	-67.33	333.88	5.26	-62.07
CC1=C(C(=O)[O-])C=CC(F)=C1C(=O)N1CC[N@H+]2C[C@H](O)C[C@H]2C1	REAL300004355795	1	42	0.0	-67.90	330.29	4.94	-62.96
O=C([O-])C1=C2C=C(C(=O)N3CC[N@@H+]4C[C@H](O)C[C@H]4C3)SC2=CC=C1	REAL300004355796	0	42	0.0	-86.88	337.99	5.66	-81.22
O=C([O-])C1=C2C=C(C(=O)N3CC[N@H+]4C[C@H](O)C[C@H]4C3)SC2=CC=C1	REAL300004355796	1	42	0.0	-89.99	332.01	5.31	-84.68
O=C([O-])C1=NC=CC=C1CCC(=O)N1CC[N@@H+]2C[C@H](O)C[C@H]2C1	REAL300004355797	0	44	0.0	-74.80	339.53	4.37	-70.43
O=C([O-])C1=NC=CC=C1CCC(=O)N1CC[N@H+]2C[C@H](O)C[C@H]2C1	REAL300004355797	1	44	0.0	-73.85	335.67	4.06	-69.79
O=C([O-])C1=CC=C(/C=C/C(=O)N2CC[N@@H+]3C[C@H](O)C[C@H]3C2)C=C1	REAL300004355798	0	43	0.0	-80.97	339.40	6.02	-74.95
O=C([O-])C1=CC=C(/C=C/C(=O)N2CC[N@H+]3C[C@H](O)C[C@H]3C2)C=C1	REAL300004355798	1	43	0.0	-81.28	336.37	5.57	-75.71
O=C([O-])C1(C(=O)N2CC[N@@H+]3C[C@H](O)C[C@H]3C2)CC2(CCC2)C1	REAL300004355799	0	46	0.0	-55.53	335.56	5.22	-50.31
O=C([O-])C1(C(=O)N2CC[N@H+]3C[C@H](O)C[C@H]3C2)CC2(CCC2)C1	REAL300004355799	1	46	0.0	-52.28	328.85	4.67	-47.61
O=C([O-])C1=CSC2=C1NC(C(=O)N1CC[N@@H+]3C[C@H](O)C[C@H]3C1)=C2	REAL300004355800	0	40	0.0	-63.30	327.69	4.08	-59.22
O=C([O-])C1=CSC2=C1NC(C(=O)N1CC[N@H+]3C[C@H](O)C[C@H]3C1)=C2	REAL300004355800	1	40	0.0	-66.20	324.72	3.58	-62.62
O=C([O-])C1=CC2=C(C=C(C(=O)N3CC[N@@H+]4C[C@H](O)C[C@H]4C3)N2)S1	REAL300004355801	0	40	0.0	-78.11	327.91	4.21	-73.90
O=C([O-])C1=CC2=C(C=C(C(=O)N3CC[N@H+]4C[C@H](O)C[C@H]4C3)N2)S1	REAL300004355801	1	40	0.0	-78.18	325.53	3.70	-74.48
O=C([O-])C1=COC2=C1NC(C(=O)N1CC[N@@H+]3C[C@H](O)C[C@H]3C1)=C2	REAL300004355802	0	40	0.0	-65.40	318.94	3.21	-62.19
O=C([O-])C1=COC2=C1NC(C(=O)N1CC[N@H+]3C[C@H](O)C[C@H]3C1)=C2	REAL300004355802	1	40	0.0	-68.14	316.07	2.71	-65.43
CC1=C(C(=O)[O-])C=CC=C1C(=O)N1CC[N@@H+]2C[C@H](O)C[C@H]2C1	REAL300004355803	0	42	0.0	-79.40	319.59	5.03	-74.37
CC1=C(C(=O)[O-])C=CC=C1C(=O)N1CC[N@H+]2C[C@H](O)C[C@H]2C1	REAL300004355803	1	42	0.0	-79.24	316.47	4.53	-74.71
O=C([O-])C1=CC=C(C=CC(=O)N2CC[N@@H+]3C[C@H](O)C[C@H]3C2)C=N1	REAL300004355804	0	42	0.0	-81.55	335.13	4.30	-77.25
O=C([O-])C1=CC=C(C=CC(=O)N2CC[N@H+]3C[C@H](O)C[C@H]3C2)C=N1	REAL300004355804	1	42	0.0	-81.96	330.95	3.36	-78.60
O=C([O-])[C@H]1[C@@H]2CC[C@@H](O2)[C@H]1C(=O)N1CC[N@@H+]2C[C@H](O)C[C@H]2C1	REAL300004355805	0	44	0.0	-67.50	323.18	3.37	-64.13
O=C([O-])[C@H]1[C@@H]2CC[C@@H](O2)[C@H]1C(=O)N1CC[N@H+]2C[C@H](O)C[C@H]2C1	REAL300004355805	1	44	0.0	-73.38	321.93	2.69	-70.69
O=C([O-])C1=CC=CC2=C(C(=O)N3CC[N@@H+]4C[C@H](O)C[C@H]4C3)C=CC=C12	REAL300004355806	0	45	0.0	-79.86	345.92	6.58	-73.28
O=C([O-])C1=CC=CC2=C(C(=O)N3CC[N@H+]4C[C@H](O)C[C@H]4C3)C=CC=C12	REAL300004355806	1	45	0.0	-79.59	341.29	6.29	-73.30
CC1=CC(C(=O)[O-])=CC=C1CC(=O)N1CC[N@@H+]2C[C@H](O)C[C@H]2C1	REAL300004355807	0	45	0.0	-91.57	347.54	6.07	-85.50
CC1=CC(C(=O)[O-])=CC=C1CC(=O)N1CC[N@H+]2C[C@H](O)C[C@H]2C1	REAL300004355807	1	45	0.0	-90.53	345.52	5.59	-84.94
O=C([O-])C1=CSC(CC(=O)N2CC[N@@H+]3C[C@H](O)C[C@H]3C2)=C1	REAL300004355808	0	39	0.0	-85.85	321.99	4.69	-81.16
O=C([O-])C1=CSC(CC(=O)N2CC[N@H+]3C[C@H](O)C[C@H]3C2)=C1	REAL300004355808	1	39	0.0	-83.64	320.35	4.26	-79.38
O=C([O-])C1=CC=C(CC(=O)N2CC[N@@H+]3C[C@H](O)C[C@H]3C2)C=C1F	REAL300004355809	0	42	0.0	-92.65	335.00	5.60	-87.05
O=C([O-])C1=CC=C(CC(=O)N2CC[N@H+]3C[C@H](O)C[C@H]3C2)C=C1F	REAL300004355809	1	42	0.0	-93.23	331.32	5.29	-87.94
O=C([O-])C1=C2CCCCC2=C(C(=O)N2CC[N@@H+]3C[C@H](O)C[C@H]3C2)S1	REAL300004355810	0	46	0.0	-69.44	354.36	6.02	-63.42
O=C([O-])C1=C2CCCCC2=C(C(=O)N2CC[N@H+]3C[C@H](O)C[C@H]3C2)S1	REAL300004355810	1	46	0.0	-71.96	347.69	5.41	-66.55
O=C([O-])C12CCC(C(=O)N3CC[N@@H+]4C[C@H](O)C[C@H]4C3)(CC1)CC2	REAL300004355811	0	49	0.0	-78.13	340.64	5.11	-73.02
O=C([O-])C12CCC(C(=O)N3CC[N@H+]4C[C@H](O)C[C@H]4C3)(CC1)CC2	REAL300004355811	1	49	0.0	-79.69	335.43	4.27	-75.42
CN(CC(C)(CO)CO)C(=O)C[N@@H+]1CCCC(C(=O)[O-])C1	REAL300004356004	0	47	0.0	-48.71	341.50	2.01	-46.70
CN(CC(C)(CO)CO)C(=O)C[N@H+]1CCCC(C(=O)[O-])C1	REAL300004356004	1	47	0.0	-49.61	340.35	3.14	-46.47
C[N@H+]1C[C@H]2CN(C(=O)C3=CC=CC(OCC(=O)[O-])=C3)C[C@H]2C1	REAL300004356106	0	42	0.0	-88.79	324.35	7.66	-81.13
C[N@@H+]1C[C@H]2CN(C(=O)C3=CC=CC(OCC(=O)[O-])=C3)C[C@H]2C1	REAL300004356106	1	42	0.0	-64.51	324.78	7.77	-56.74
C[N@H+]1C[C@H]2CN(C(=O)C3CCCN3S(=O)(=O)C3=CC=C(C(=O)[O-])O3)C[C@H]2C1	REAL300004356107	0	50	0.0	-90.44	391.55	6.58	-83.86
C[N@@H+]1C[C@H]2CN(C(=O)C3CCCN3S(=O)(=O)C3=CC=C(C(=O)[O-])O3)C[C@H]2C1	REAL300004356107	1	50	0.0	-79.39	397.27	6.41	-72.98
C[N@H+]1C[C@H]2CN(C(=O)C3=CC=CC=C3SCC3=C(C(=O)[O-])C=CO3)C[C@H]2C1	REAL300004356108	0	49	0.0	-90.96	394.73	10.50	-80.46
C[N@@H+]1C[C@H]2CN(C(=O)C3=CC=CC=C3SCC3=C(C(=O)[O-])C=CO3)C[C@H]2C1	REAL300004356108	1	49	0.0	-91.60	394.32	10.47	-81.13
CC(SC1=CC=CC=C1C(=O)N1C[C@@H]2C[N@@H+](C)C[C@@H]2C1)C(=O)[O-]	REAL300004356109	0	45	0.0	-90.58	350.70	9.22	-81.36
CC(SC1=CC=CC=C1C(=O)N1C[C@@H]2C[N@H+](C)C[C@@H]2C1)C(=O)[O-]	REAL300004356109	1	45	0.0	-89.77	351.24	9.24	-80.53
CCOC1=CC(C(=O)N2C[C@@H]3C[N@@H+](C)C[C@@H]3C2)=CC=C1OCC(=O)[O-]	REAL300004356110	0	49	0.0	-80.97	376.85	8.38	-72.59
CCOC1=CC(C(=O)N2C[C@@H]3C[N@H+](C)C[C@@H]3C2)=CC=C1OCC(=O)[O-]	REAL300004356110	1	49	0.0	-84.87	378.63	8.46	-76.41
C[N@H+]1C[C@H]2CN(C(=O)CCC3=CC=C(C(=O)[O-])C=C3)C[C@H]2C1	REAL300004356111	0	44	0.0	-82.36	344.64	9.37	-72.99
C[N@@H+]1C[C@H]2CN(C(=O)CCC3=CC=C(C(=O)[O-])C=C3)C[C@H]2C1	REAL300004356111	1	44	0.0	-80.38	344.32	9.37	-71.01
C[N@H+]1C[C@H]2CN(C(=O)C=CC3=CC=C(C(=O)[O-])C=C3)C[C@H]2C1	REAL300004356112	0	42	0.0	-82.93	332.25	9.05	-73.88
C[N@@H+]1C[C@H]2CN(C(=O)C=CC3=CC=C(C(=O)[O-])C=C3)C[C@H]2C1	REAL300004356112	1	42	0.0	-82.61	331.81	9.03	-73.58
C[N@H+]1C[C@H]2CN(C(=O)CNS(=O)(=O)C3=CC=C(C(=O)[O-])C=C3)C[C@H]2C1	REAL300004356113	0	46	0.0	-79.19	377.30	4.23	-74.96
C[N@@H+]1C[C@H]2CN(C(=O)CNS(=O)(=O)C3=CC=C(C(=O)[O-])C=C3)C[C@H]2C1	REAL300004356113	1	46	0.0	-78.47	376.90	4.22	-74.25
C[N@H+]1C[C@H]2CN(C(=O)C3=CC(C(=O)[O-])=CC([N+](=O)[O-])=C3)C[C@H]2C1	REAL300004356114	0	40	0.0	-62.28	323.10	8.12	-54.16
C[N@@H+]1C[C@H]2CN(C(=O)C3=CC(C(=O)[O-])=CC([N+](=O)[O-])=C3)C[C@H]2C1	REAL300004356114	1	40	0.0	-63.51	322.64	8.15	-55.36
CC1=NN(C2=CC=C(C(=O)N3C[C@@H]4C[N@H+](C)C[C@@H]4C3)C=C2)C(C)=C1CCC(=O)[O-]	REAL300004356115	0	57	0.0	-86.14	436.64	11.19	-74.95
CC1=NN(C2=CC=C(C(=O)N3C[C@@H]4C[N@@H+](C)C[C@@H]4C3)C=C2)C(C)=C1CCC(=O)[O-]	REAL300004356115	1	57	0.0	-79.04	435.54	11.13	-67.91
C[N@H+]1C[C@H]2CN(C(=O)C3=CC(C(=O)[O-])=CC([N+](=O)[O-])=C3)C[C@H]2C1	REAL300004356116	0	40	0.0	-62.28	323.10	8.12	-54.16
C[N@@H+]1C[C@H]2CN(C(=O)C3=CC(C(=O)[O-])=CC([N+](=O)[O-])=C3)C[C@H]2C1	REAL300004356116	1	40	0.0	-63.51	322.64	8.15	-55.36
CC1=C(C(=O)[O-])C=NN1C1=CC=C(C(=O)N2C[C@@H]3C[N@H+](C)C[C@@H]3C2)C=C1	REAL300004356117	0	48	0.0	-83.82	371.36	9.06	-74.76
CC1=C(C(=O)[O-])C=NN1C1=CC=C(C(=O)N2C[C@@H]3C[N@@H+](C)C[C@@H]3C2)C=C1	REAL300004356117	1	48	0.0	-80.33	369.56	8.99	-71.34
C[N@H+]1C[C@H]2CN(C(=O)C3=CC(C(=O)[O-])=NN3C3=CC=CC=C3)C[C@H]2C1	REAL300004356118	0	45	0.0	-77.97	351.48	8.57	-69.40
C[N@@H+]1C[C@H]2CN(C(=O)C3=CC(C(=O)[O-])=NN3C3=CC=CC=C3)C[C@H]2C1	REAL300004356118	1	45	0.0	-79.92	349.70	8.53	-71.39
C[N@H+]1C[C@H]2CN(C(=O)CCC3=CC=CC=C3C(=O)[O-])C[C@H]2C1	REAL300004356119	0	44	0.0	-79.71	336.00	9.10	-70.61
C[N@@H+]1C[C@H]2CN(C(=O)CCC3=CC=CC=C3C(=O)[O-])C[C@H]2C1	REAL300004356119	1	44	0.0	-78.22	335.67	9.10	-69.12
CC1=CC(C(=O)N2C[C@@H]3C[N@H+](C)C[C@@H]3C2)=CC(C)=C1OCC(=O)[O-]	REAL300004356120	0	48	0.0	-82.94	370.33	9.31	-73.63
CC1=CC(C(=O)N2C[C@@H]3C[N@@H+](C)C[C@@H]3C2)=CC(C)=C1OCC(=O)[O-]	REAL300004356120	1	48	0.0	-82.84	368.77	9.33	-73.51
C[N@H+]1C[C@H]2CN(C(=O)C3=CC(Br)=CC(C(=O)[O-])=C3)C[C@H]2C1	REAL300004356121	0	38	0.0	-85.05	316.26	8.06	-76.99
C[N@@H+]1C[C@H]2CN(C(=O)C3=CC(Br)=CC(C(=O)[O-])=C3)C[C@H]2C1	REAL300004356121	1	38	0.0	-85.15	315.82	8.04	-77.11
C[N@H+]1C[C@H]2CN(C(=O)C3=CC=CC=C3C3=CC=CC=C3C(=O)[O-])C[C@H]2C1	REAL300004356122	0	48	0.0	-89.56	360.78	11.48	-78.08
C[N@@H+]1C[C@H]2CN(C(=O)C3=CC=CC=C3C3=CC=CC=C3C(=O)[O-])C[C@H]2C1	REAL300004356122	1	48	0.0	-54.91	362.43	10.49	-44.42
C[N@H+]1C[C@H]2CN(C(=O)C34CCC(C(=O)[O-])(CC3)CC4)C[C@H]2C1	REAL300004356123	0	48	0.0	-81.59	334.05	8.25	-73.34
C[N@@H+]1C[C@H]2CN(C(=O)C34CCC(C(=O)[O-])(CC3)CC4)C[C@H]2C1	REAL300004356123	1	48	0.0	-78.84	332.00	8.15	-70.69
C[N@H+]1C[C@H]2CN(C(=O)C3=CC=NC4=C(C(=O)[O-])C=NN43)C[C@H]2C1	REAL300004356124	0	40	0.0	-95.31	326.42	6.61	-88.70
C[N@@H+]1C[C@H]2CN(C(=O)C3=CC=NC4=C(C(=O)[O-])C=NN43)C[C@H]2C1	REAL300004356124	1	40	0.0	-87.22	327.24	6.61	-80.61
C[N@H+]1C[C@H]2CN(C(=O)C3=C(CC(=O)[O-])C4=CC=CC=C4N3)C[C@H]2C1	REAL300004356125	0	45	0.0	-92.25	345.99	8.71	-83.54
C[N@@H+]1C[C@H]2CN(C(=O)C3=C(CC(=O)[O-])C4=CC=CC=C4N3)C[C@H]2C1	REAL300004356125	1	45	0.0	-90.55	345.52	8.69	-81.86
C[N@H+]1C[C@H]2CN(C(=O)CC3CCCC4=CC=C(C(=O)[O-])C=C43)C[C@H]2C1	REAL300004356126	0	51	0.0	-77.42	377.89	10.79	-66.63
C[N@@H+]1C[C@H]2CN(C(=O)CC3CCCC4=CC=C(C(=O)[O-])C=C43)C[C@H]2C1	REAL300004356126	1	51	0.0	-77.05	377.46	10.78	-66.27
C[N@H+]1C[C@H]2CN(C(=O)C3=CC=C(OCC(=O)[O-])C=C3)C[C@H]2C1	REAL300004356127	0	42	0.0	-79.56	327.38	7.79	-71.77
C[N@@H+]1C[C@H]2CN(C(=O)C3=CC=C(OCC(=O)[O-])C=C3)C[C@H]2C1	REAL300004356127	1	42	0.0	-75.62	325.58	7.72	-67.90
C[N@H+]1C[C@H]2CN(C(=O)C3CC(C(=O)[O-])=NN3C3=CC=CC=C3)C[C@H]2C1	REAL300004356128	0	47	0.0	-89.02	365.72	8.40	-80.62
C[N@@H+]1C[C@H]2CN(C(=O)C3CC(C(=O)[O-])=NN3C3=CC=CC=C3)C[C@H]2C1	REAL300004356128	1	47	0.0	-90.49	366.29	8.37	-82.12
C[N@H+]1C[C@H]2CN(C(=O)C3=CC=C(C=CC(=O)[O-])C=C3)C[C@H]2C1	REAL300004356129	0	42	0.0	-81.12	327.80	8.78	-72.34
C[N@@H+]1C[C@H]2CN(C(=O)C3=CC=C(C=CC(=O)[O-])C=C3)C[C@H]2C1	REAL300004356129	1	42	0.0	-77.56	326.64	8.74	-68.82
C[N@H+]1C[C@H]2CN(C(=O)C3=CC=CC=C3CCC(=O)[O-])C[C@H]2C1	REAL300004356130	0	44	0.0	-88.22	335.85	8.98	-79.24
C[N@@H+]1C[C@H]2CN(C(=O)C3=CC=CC=C3CCC(=O)[O-])C[C@H]2C1	REAL300004356130	1	44	0.0	-89.02	335.33	8.94	-80.08
C[N@H+]1C[C@H]2CN(C(=O)COCC3=C(C(=O)[O-])N=CO3)C[C@H]2C1	REAL300004356131	0	41	0.0	-91.79	331.35	3.66	-88.13
C[N@@H+]1C[C@H]2CN(C(=O)COCC3=C(C(=O)[O-])N=CO3)C[C@H]2C1	REAL300004356131	1	41	0.0	-91.87	330.94	3.65	-88.22
C[N@H+]1C[C@H]2CN(C(=O)CCCN3C=CC(C(=O)[O-])=N3)C[C@H]2C1	REAL300004356132	0	44	0.0	-100.17	348.26	7.42	-92.75
C[N@@H+]1C[C@H]2CN(C(=O)CCCN3C=CC(C(=O)[O-])=N3)C[C@H]2C1	REAL300004356132	1	44	0.0	-100.16	347.86	7.40	-92.76
C[N@H+]1C[C@H]2CN(C(=O)[C@@H]3C4C=CC(CC4)[C@@H]3C(=O)[O-])C[C@H]2C1	REAL300004356133	0	46	0.0	-79.57	321.11	9.09	-70.48
C[N@@H+]1C[C@H]2CN(C(=O)[C@@H]3C4C=CC(CC4)[C@@H]3C(=O)[O-])C[C@H]2C1	REAL300004356133	1	46	0.0	-79.38	321.68	9.10	-70.28
C[N@H+]1C[C@H]2CN(C(=O)C3(C(=O)[O-])CC3C3=CC=CC=C3)C[C@H]2C1	REAL300004356134	0	45	0.0	-63.56	340.06	9.54	-54.02
C[N@@H+]1C[C@H]2CN(C(=O)C3(C(=O)[O-])CC3C3=CC=CC=C3)C[C@H]2C1	REAL300004356134	1	45	0.0	-78.31	340.98	9.27	-69.04
C[N@H+]1C[C@H]2CN(C(=O)C3=C(CC(=O)[O-])C4=CC=CC=C4N3)C[C@H]2C1	REAL300004356135	0	45	0.0	-92.25	345.99	8.71	-83.54
C[N@@H+]1C[C@H]2CN(C(=O)C3=C(CC(=O)[O-])C4=CC=CC=C4N3)C[C@H]2C1	REAL300004356135	1	45	0.0	-90.55	345.52	8.69	-81.86
C[N@H+]1C[C@H]2CN(C(=O)CN3C=C(C(=O)[O-])C4=CC=CC=C43)C[C@H]2C1	REAL300004356136	0	45	0.0	-96.45	356.60	9.99	-86.46
C[N@@H+]1C[C@H]2CN(C(=O)CN3C=C(C(=O)[O-])C4=CC=CC=C43)C[C@H]2C1	REAL300004356136	1	45	0.0	-99.20	356.34	9.97	-89.23
C[N@H+]1C[C@H]2CN(C(=O)C3=CC=C(C(=O)[O-])C=C3Cl)C[C@H]2C1	REAL300004356137	0	38	0.0	-78.16	310.21	7.97	-70.19
C[N@@H+]1C[C@H]2CN(C(=O)C3=CC=C(C(=O)[O-])C=C3Cl)C[C@H]2C1	REAL300004356137	1	38	0.0	-77.88	310.34	7.96	-69.92
COC1=CC(C(=O)[O-])=NC(C(=O)N2C[C@@H]3C[N@@H+](C)C[C@@H]3C2)=C1	REAL300004356138	0	41	0.0	-57.49	322.82	5.87	-51.62
COC1=CC(C(=O)[O-])=NC(C(=O)N2C[C@@H]3C[N@H+](C)C[C@@H]3C2)=C1	REAL300004356138	1	41	0.0	-60.07	323.29	5.90	-54.17
C[N@H+]1C[C@H]2CN(C(=O)C3=CC=C(CCC(=O)[O-])C=C3)C[C@H]2C1	REAL300004356139	0	44	0.0	-79.59	339.95	9.08	-70.51
C[N@@H+]1C[C@H]2CN(C(=O)C3=CC=C(CCC(=O)[O-])C=C3)C[C@H]2C1	REAL300004356139	1	44	0.0	-75.66	338.15	9.01	-66.65
C[N@H+]1C[C@H]2CN(C(=O)C3CC4(C3)C(C(=O)[O-])C4(F)F)C[C@H]2C1	REAL300004356140	0	42	0.0	-80.40	331.08	8.29	-72.11
C[N@@H+]1C[C@H]2CN(C(=O)C3CC4(C3)C(C(=O)[O-])C4(F)F)C[C@H]2C1	REAL300004356140	1	42	0.0	-81.12	330.69	8.27	-72.85
C[N@H+]1C[C@H]2CN(C(=O)C3=CC4=C(SC(C(=O)[O-])=C4)S3)C[C@H]2C1	REAL300004356141	0	38	0.0	-86.06	323.23	8.04	-78.02
C[N@@H+]1C[C@H]2CN(C(=O)C3=CC4=C(SC(C(=O)[O-])=C4)S3)C[C@H]2C1	REAL300004356141	1	38	0.0	-82.97	322.03	8.15	-74.82
COC1=CC(C(=O)[O-])=C(Cl)C(C(=O)N2C[C@@H]3C[N@@H+](C)C[C@@H]3C2)=C1	REAL300004356142	0	42	0.0	-75.39	335.65	7.13	-68.26
COC1=CC(C(=O)[O-])=C(Cl)C(C(=O)N2C[C@@H]3C[N@H+](C)C[C@@H]3C2)=C1	REAL300004356142	1	42	0.0	-77.81	336.03	7.17	-70.64
CC1=C(C(=O)[O-])C=CC(F)=C1C(=O)N1C[C@@H]2C[N@H+](C)C[C@@H]2C1	REAL300004356143	0	41	0.0	-69.27	327.02	8.29	-60.98
CC1=C(C(=O)[O-])C=CC(F)=C1C(=O)N1C[C@@H]2C[N@@H+](C)C[C@@H]2C1	REAL300004356143	1	41	0.0	-72.68	326.61	8.27	-64.41
C[N@H+]1C[C@H]2CN(C(=O)C3=CC4=C(C(=O)[O-])C=CC=C4S3)C[C@H]2C1	REAL300004356144	0	41	0.0	-96.72	328.56	8.72	-88.00
C[N@@H+]1C[C@H]2CN(C(=O)C3=CC4=C(C(=O)[O-])C=CC=C4S3)C[C@H]2C1	REAL300004356144	1	41	0.0	-92.70	327.40	8.87	-83.83
C[N@H+]1C[C@H]2CN(C(=O)CCC3=CC=CN=C3C(=O)[O-])C[C@H]2C1	REAL300004356145	0	43	0.0	-79.41	332.22	7.34	-72.07
C[N@@H+]1C[C@H]2CN(C(=O)CCC3=CC=CN=C3C(=O)[O-])C[C@H]2C1	REAL300004356145	1	43	0.0	-77.11	331.81	7.33	-69.78
C[N@H+]1C[C@H]2CN(C(=O)/C=C/C3=CC=C(C(=O)[O-])C=C3)C[C@H]2C1	REAL300004356146	0	42	0.0	-82.94	332.25	9.05	-73.89
C[N@@H+]1C[C@H]2CN(C(=O)/C=C/C3=CC=C(C(=O)[O-])C=C3)C[C@H]2C1	REAL300004356146	1	42	0.0	-80.27	332.15	9.02	-71.25
C[N@H+]1C[C@H]2CN(C(=O)C3=CC4=C(N3)C(C(=O)[O-])=CS4)C[C@H]2C1	REAL300004356147	0	39	0.0	-68.98	319.17	7.06	-61.92
C[N@@H+]1C[C@H]2CN(C(=O)C3=CC4=C(N3)C(C(=O)[O-])=CS4)C[C@H]2C1	REAL300004356147	1	39	0.0	-67.92	317.85	7.06	-60.86
C[N@H+]1C[C@H]2CN(C(=O)C3=CC4=C(C=C(C(=O)[O-])S4)N3)C[C@H]2C1	REAL300004356148	0	39	0.0	-81.11	319.68	7.18	-73.93
C[N@@H+]1C[C@H]2CN(C(=O)C3=CC4=C(C=C(C(=O)[O-])S4)N3)C[C@H]2C1	REAL300004356148	1	39	0.0	-77.53	318.90	7.12	-70.41
C[N@H+]1C[C@H]2CN(C(=O)C3=CC4=C(N3)C(C(=O)[O-])=CO4)C[C@H]2C1	REAL300004356149	0	39	0.0	-70.81	310.51	6.19	-64.62
C[N@@H+]1C[C@H]2CN(C(=O)C3=CC4=C(N3)C(C(=O)[O-])=CO4)C[C@H]2C1	REAL300004356149	1	39	0.0	-69.58	309.19	6.19	-63.39
C[N@H+]1C[C@H]2CN(C(=O)C=CC3=CC=C(C(=O)[O-])N=C3)C[C@H]2C1	REAL300004356150	0	41	0.0	-83.45	328.00	7.27	-76.18
C[N@@H+]1C[C@H]2CN(C(=O)C=CC3=CC=C(C(=O)[O-])N=C3)C[C@H]2C1	REAL300004356150	1	41	0.0	-83.05	327.60	7.25	-75.80
C[N@H+]1C[C@H]2CN(C(=O)C3=CC=CC4=C(C(=O)[O-])C=CC=C34)C[C@H]2C1	REAL300004356151	0	44	0.0	-85.36	334.89	9.59	-75.77
C[N@@H+]1C[C@H]2CN(C(=O)C3=CC=CC4=C(C(=O)[O-])C=CC=C34)C[C@H]2C1	REAL300004356151	1	44	0.0	-85.66	334.51	9.56	-76.10
CC1=CC(C(=O)[O-])=CC=C1CC(=O)N1C[C@@H]2C[N@H+](C)C[C@@H]2C1	REAL300004356152	0	44	0.0	-91.19	339.95	9.04	-82.15
CC1=CC(C(=O)[O-])=CC=C1CC(=O)N1C[C@@H]2C[N@@H+](C)C[C@@H]2C1	REAL300004356152	1	44	0.0	-90.13	339.69	9.02	-81.11
C[N@H+]1C[C@H]2CN(C(=O)CC3=CC=C(C(=O)[O-])C(F)=C3)C[C@H]2C1	REAL300004356153	0	41	0.0	-93.18	327.94	8.59	-84.59
C[N@@H+]1C[C@H]2CN(C(=O)CC3=CC=C(C(=O)[O-])C(F)=C3)C[C@H]2C1	REAL300004356153	1	41	0.0	-95.14	327.39	8.57	-86.57
C[N@H+]1C[C@H]2CN(C(=O)C3=C4CCCCC4=C(C(=O)[O-])S3)C[C@H]2C1	REAL300004356154	0	45	0.0	-75.17	342.91	8.97	-66.20
C[N@@H+]1C[C@H]2CN(C(=O)C3=C4CCCCC4=C(C(=O)[O-])S3)C[C@H]2C1	REAL300004356154	1	45	0.0	-74.09	341.89	9.07	-65.02
C[N@H+]1C[C@H]2CN(C(=O)C34CCC(C(=O)[O-])(CC3)CC4)C[C@H]2C1	REAL300004356155	0	48	0.0	-81.59	334.05	8.25	-73.34
C[N@@H+]1C[C@H]2CN(C(=O)C34CCC(C(=O)[O-])(CC3)CC4)C[C@H]2C1	REAL300004356155	1	48	0.0	-78.84	332.00	8.15	-70.69
CC1CCSCCN1C(=O)C[N@@H+]1CCCC(C(=O)[O-])C1	REAL300004356177	0	44	0.0	-46.30	322.83	8.79	-37.51
CC1CCSCCN1C(=O)C[N@H+]1CCCC(C(=O)[O-])C1	REAL300004356177	1	44	0.0	-43.18	315.06	8.33	-34.85
O=C([O-])C1CCC[N@H+](CC(=O)N2CCCC3=C(C=CO3)C2)C1	REAL300004356235	0	44	0.0	-44.89	324.15	8.11	-36.78
O=C([O-])C1CCC[N@@H+](CC(=O)N2CCCC3=C(C=CO3)C2)C1	REAL300004356235	1	44	0.0	-48.44	331.59	8.56	-39.88
CN(CC1CCCCC1O)C(=O)C[N@@H+]1CCCC(C(=O)[O-])C1	REAL300004356306	0	50	0.0	-46.23	362.16	6.35	-39.88
CN(CC1CCCCC1O)C(=O)C[N@H+]1CCCC(C(=O)[O-])C1	REAL300004356306	1	50	0.0	-47.25	360.81	6.52	-40.73
COCC1(O)CCN(C(=O)C[N@@H+]2CCCC(C(=O)[O-])C2)CC1	REAL300004356421	0	48	0.0	-47.24	355.99	4.55	-42.69
COCC1(O)CCN(C(=O)C[N@H+]2CCCC(C(=O)[O-])C2)CC1	REAL300004356421	1	48	0.0	-44.17	348.55	4.11	-40.06
CC[N@@H+]1CCN(C(=O)C2=CC=CC(OCC(=O)[O-])=C2)C(C)C1	REAL300004356454	0	44	0.0	-81.90	333.24	8.29	-73.61
CC[N@H+]1CCN(C(=O)C2=CC=CC(OCC(=O)[O-])=C2)C(C)C1	REAL300004356454	1	44	0.0	-78.60	336.95	8.53	-70.07
CC[N@@H+]1CCN(C(=O)C2CCCN2S(=O)(=O)C2=CC=C(C(=O)[O-])O2)C(C)C1	REAL300004356455	0	52	0.0	-77.64	404.21	6.67	-70.97
CC[N@H+]1CCN(C(=O)C2CCCN2S(=O)(=O)C2=CC=C(C(=O)[O-])O2)C(C)C1	REAL300004356455	1	52	0.0	-75.07	406.84	6.70	-68.37
CC[N@@H+]1CCN(C(=O)C2=CC=CC=C2SCC2=C(C(=O)[O-])C=CO2)C(C)C1	REAL300004356456	1	51	0.0	-80.07	399.23	11.03	-69.04
CC[N@H+]1CCN(C(=O)C2=CC=CC=C2SCC2=C(C(=O)[O-])C=CO2)C(C)C1	REAL300004356456	1	51	0.0	-85.48	404.71	11.24	-74.24
CC[N@@H+]1CCN(C(=O)C2=CC=CC=C2SC(C)C(=O)[O-])C(C)C1	REAL300004356457	1	47	0.0	-83.96	355.54	9.75	-74.21
CC[N@H+]1CCN(C(=O)C2=CC=CC=C2SC(C)C(=O)[O-])C(C)C1	REAL300004356457	1	47	0.0	-82.78	356.76	9.91	-72.87
CCOC1=CC(C(=O)N2CC[N@H+](CC)CC2C)=CC=C1OCC(=O)[O-]	REAL300004356458	0	51	0.0	-81.80	383.32	8.94	-72.86
CCOC1=CC(C(=O)N2CC[N@@H+](CC)CC2C)=CC=C1OCC(=O)[O-]	REAL300004356458	1	51	0.0	-79.41	387.95	9.21	-70.20
CC[N@@H+]1CCN(C(=O)CCC2=CC=C(C(=O)[O-])C=C2)C(C)C1	REAL300004356459	0	46	0.0	-79.30	351.83	10.09	-69.21
CC[N@H+]1CCN(C(=O)CCC2=CC=C(C(=O)[O-])C=C2)C(C)C1	REAL300004356459	1	46	0.0	-79.26	349.83	9.90	-69.36
CC[N@@H+]1CCN(C(=O)C=CC2=CC=C(C(=O)[O-])C=C2)C(C)C1	REAL300004356460	0	44	0.0	-80.21	337.23	9.58	-70.63
CC[N@H+]1CCN(C(=O)C=CC2=CC=C(C(=O)[O-])C=C2)C(C)C1	REAL300004356460	1	44	0.0	-80.06	337.39	9.60	-70.46
CC[N@@H+]1CCN(C(=O)CNS(=O)(=O)C2=CC=C(C(=O)[O-])C=C2)C(C)C1	REAL300004356461	0	48	0.0	-78.61	384.48	4.94	-73.67
CC[N@H+]1CCN(C(=O)CNS(=O)(=O)C2=CC=C(C(=O)[O-])C=C2)C(C)C1	REAL300004356461	1	48	0.0	-76.81	382.49	4.76	-72.05
CC[N@@H+]1CCN(C(=O)C2=CC(C(=O)[O-])=CC([N+](=O)[O-])=C2)C(C)C1	REAL300004356462	1	42	0.0	-76.62	330.09	8.68	-67.94
CC[N@H+]1CCN(C(=O)C2=CC(C(=O)[O-])=CC([N+](=O)[O-])=C2)C(C)C1	REAL300004356462	1	42	0.0	-72.67	334.05	8.91	-63.76
CC[N@@H+]1CCN(C(=O)C2=CC=C(N3N=C(C)C(CCC(=O)[O-])=C3C)C=C2)C(C)C1	REAL300004356463	0	59	0.0	-80.59	444.85	11.91	-68.68
CC[N@H+]1CCN(C(=O)C2=CC=C(N3N=C(C)C(CCC(=O)[O-])=C3C)C=C2)C(C)C1	REAL300004356463	1	59	0.0	-80.22	440.35	11.62	-68.60
CC[N@@H+]1CCN(C(=O)C2=CC(C(=O)[O-])=CC([N+](=O)[O-])=C2)C(C)C1	REAL300004356464	1	42	0.0	-76.62	330.09	8.68	-67.94
CC[N@H+]1CCN(C(=O)C2=CC(C(=O)[O-])=CC([N+](=O)[O-])=C2)C(C)C1	REAL300004356464	1	42	0.0	-72.67	334.05	8.91	-63.76
CC[N@@H+]1CCN(C(=O)C2=CC=C(N3N=CC(C(=O)[O-])=C3C)C=C2)C(C)C1	REAL300004356465	0	50	0.0	-81.18	379.94	9.80	-71.38
CC[N@H+]1CCN(C(=O)C2=CC=C(N3N=CC(C(=O)[O-])=C3C)C=C2)C(C)C1	REAL300004356465	1	50	0.0	-81.80	376.49	9.56	-72.24
CC[N@@H+]1CCN(C(=O)C2=CC(C(=O)[O-])=NN2C2=CC=CC=C2)C(C)C1	REAL300004356466	1	47	0.0	-73.04	360.91	9.36	-63.68
CC[N@H+]1CCN(C(=O)C2=CC(C(=O)[O-])=NN2C2=CC=CC=C2)C(C)C1	REAL300004356466	1	47	0.0	-72.36	360.37	9.38	-62.98
CC[N@@H+]1CCN(C(=O)CCC2=CC=CC=C2C(=O)[O-])C(C)C1	REAL300004356467	0	46	0.0	-72.75	343.10	9.83	-62.92
CC[N@H+]1CCN(C(=O)CCC2=CC=CC=C2C(=O)[O-])C(C)C1	REAL300004356467	1	46	0.0	-68.06	341.60	9.63	-58.43
CC[N@@H+]1CCN(C(=O)C2=CC(C)=C(OCC(=O)[O-])C(C)=C2)C(C)C1	REAL300004356468	0	50	0.0	-77.26	376.70	9.92	-67.34
CC[N@H+]1CCN(C(=O)C2=CC(C)=C(OCC(=O)[O-])C(C)=C2)C(C)C1	REAL300004356468	1	50	0.0	-76.24	380.98	10.10	-66.14
CC[N@@H+]1CCN(C(=O)C2=CC(Br)=CC(C(=O)[O-])=C2)C(C)C1	REAL300004356469	1	40	0.0	-77.84	323.23	8.62	-69.22
CC[N@H+]1CCN(C(=O)C2=CC(Br)=CC(C(=O)[O-])=C2)C(C)C1	REAL300004356469	1	40	0.0	-73.96	327.18	8.85	-65.11
CC[N@@H+]1CCN(C(=O)C2=CC=CC=C2C2=CC=CC=C2C(=O)[O-])C(C)C1	REAL300004356470	0	50	0.0	-83.64	372.95	12.06	-71.58
CC[N@H+]1CCN(C(=O)C2=CC=CC=C2C2=CC=CC=C2C(=O)[O-])C(C)C1	REAL300004356470	1	50	0.0	-63.03	370.94	11.26	-51.77
CC[N@@H+]1CCN(C(=O)C23CCC(C(=O)[O-])(CC2)CC3)C(C)C1	REAL300004356471	1	50	0.0	-78.70	338.82	8.73	-69.97
CC[N@H+]1CCN(C(=O)C23CCC(C(=O)[O-])(CC2)CC3)C(C)C1	REAL300004356471	1	50	0.0	-78.78	338.39	8.68	-70.10
CC[N@@H+]1CCN(C(=O)C2=CC=NC3=C(C(=O)[O-])C=NN32)C(C)C1	REAL300004356472	1	42	0.0	-77.27	323.20	7.63	-69.64
CC[N@H+]1CCN(C(=O)C2=CC=NC3=C(C(=O)[O-])C=NN32)C(C)C1	REAL300004356472	1	42	0.0	-86.38	333.76	7.26	-79.12
CC[N@@H+]1CCN(C(=O)C2=C(CC(=O)[O-])C3=CC=CC=C3N2)C(C)C1	REAL300004356473	1	47	0.0	-78.52	353.66	9.29	-69.23
CC[N@H+]1CCN(C(=O)C2=C(CC(=O)[O-])C3=CC=CC=C3N2)C(C)C1	REAL300004356473	1	47	0.0	-78.74	362.22	8.91	-69.83
CC[N@@H+]1CCN(C(=O)CC2CCCC3=CC=C(C(=O)[O-])C=C32)C(C)C1	REAL300004356474	0	53	0.0	-72.81	382.42	11.29	-61.52
CC[N@H+]1CCN(C(=O)CC2CCCC3=CC=C(C(=O)[O-])C=C32)C(C)C1	REAL300004356474	1	53	0.0	-73.02	384.48	11.52	-61.50
CC[N@@H+]1CCN(C(=O)C2=CC=C(OCC(=O)[O-])C=C2)C(C)C1	REAL300004356475	0	44	0.0	-74.02	336.01	8.53	-65.49
CC[N@H+]1CCN(C(=O)C2=CC=C(OCC(=O)[O-])C=C2)C(C)C1	REAL300004356475	1	44	0.0	-76.45	332.27	8.26	-68.19
CC[N@@H+]1CCN(C(=O)C2CC(C(=O)[O-])=NN2C2=CC=CC=C2)C(C)C1	REAL300004356476	0	49	0.0	-86.04	370.38	8.89	-77.15
CC[N@H+]1CCN(C(=O)C2CC(C(=O)[O-])=NN2C2=CC=CC=C2)C(C)C1	REAL300004356476	1	49	0.0	-87.67	373.21	9.10	-78.57
CC[N@@H+]1CCN(C(=O)C2=CC=C(C=CC(=O)[O-])C=C2)C(C)C1	REAL300004356477	0	44	0.0	-76.17	337.11	9.55	-66.62
CC[N@H+]1CCN(C(=O)C2=CC=C(C=CC(=O)[O-])C=C2)C(C)C1	REAL300004356477	1	44	0.0	-77.96	333.36	9.26	-68.70
CC[N@@H+]1CCN(C(=O)C2=CC=CC=C2CCC(=O)[O-])C(C)C1	REAL300004356478	0	46	0.0	-71.53	344.40	9.68	-61.85
CC[N@H+]1CCN(C(=O)C2=CC=CC=C2CCC(=O)[O-])C(C)C1	REAL300004356478	1	46	0.0	-75.97	343.40	9.73	-66.24
CC[N@@H+]1CCN(C(=O)COCC2=C(C(=O)[O-])N=CO2)C(C)C1	REAL300004356479	0	43	0.0	-84.15	336.72	4.04	-80.11
CC[N@H+]1CCN(C(=O)COCC2=C(C(=O)[O-])N=CO2)C(C)C1	REAL300004356479	1	43	0.0	-86.27	336.54	4.02	-82.25
CC[N@@H+]1CCN(C(=O)CCCN2C=CC(C(=O)[O-])=N2)C(C)C1	REAL300004356480	0	46	0.0	-97.28	353.63	7.94	-89.34
CC[N@H+]1CCN(C(=O)CCCN2C=CC(C(=O)[O-])=N2)C(C)C1	REAL300004356480	1	46	0.0	-95.44	353.45	7.95	-87.49
CC[N@@H+]1CCN(C(=O)[C@@H]2C3C=CC(CC3)[C@@H]2C(=O)[O-])C(C)C1	REAL300004356481	0	48	0.0	-73.03	326.56	9.58	-63.45
CC[N@H+]1CCN(C(=O)[C@@H]2C3C=CC(CC3)[C@@H]2C(=O)[O-])C(C)C1	REAL300004356481	1	48	0.0	-54.25	332.09	9.78	-44.47
CC[N@@H+]1CCN(C(=O)C2(C(=O)[O-])CC2C2=CC=CC=C2)C(C)C1	REAL300004356482	0	47	0.0	-66.13	353.48	10.17	-55.96
CC[N@H+]1CCN(C(=O)C2(C(=O)[O-])CC2C2=CC=CC=C2)C(C)C1	REAL300004356482	1	47	0.0	-58.59	342.94	9.85	-48.74
CC[N@@H+]1CCN(C(=O)C2=C(CC(=O)[O-])C3=CC=CC=C3N2)C(C)C1	REAL300004356483	1	47	0.0	-78.52	353.66	9.29	-69.23
CC[N@H+]1CCN(C(=O)C2=C(CC(=O)[O-])C3=CC=CC=C3N2)C(C)C1	REAL300004356483	1	47	0.0	-78.74	362.22	8.91	-69.83
CC[N@@H+]1CCN(C(=O)CN2C=C(C(=O)[O-])C3=CC=CC=C32)C(C)C1	REAL300004356484	0	47	0.0	-98.55	361.97	10.48	-88.07
CC[N@H+]1CCN(C(=O)CN2C=C(C(=O)[O-])C3=CC=CC=C32)C(C)C1	REAL300004356484	1	47	0.0	-96.01	361.80	10.49	-85.52
CC[N@@H+]1CCN(C(=O)C2=CC=C(C(=O)[O-])C=C2Cl)C(C)C1	REAL300004356485	1	40	0.0	-74.55	314.16	8.48	-66.07
CC[N@H+]1CCN(C(=O)C2=CC=C(C(=O)[O-])C=C2Cl)C(C)C1	REAL300004356485	1	40	0.0	-71.33	320.63	8.72	-62.61
CC[N@@H+]1CCN(C(=O)C2=CC(OC)=CC(C(=O)[O-])=N2)C(C)C1	REAL300004356486	1	43	0.0	-54.07	328.82	6.48	-47.59
CC[N@H+]1CCN(C(=O)C2=CC(OC)=CC(C(=O)[O-])=N2)C(C)C1	REAL300004356486	1	43	0.0	-53.69	330.62	6.64	-47.05
CC[N@@H+]1CCN(C(=O)C2=CC=C(CCC(=O)[O-])C=C2)C(C)C1	REAL300004356487	0	46	0.0	-73.73	349.42	9.84	-63.89
CC[N@H+]1CCN(C(=O)C2=CC=C(CCC(=O)[O-])C=C2)C(C)C1	REAL300004356487	1	46	0.0	-74.73	347.07	9.76	-64.97
CC[N@@H+]1CCN(C(=O)C2CC3(C2)C(C(=O)[O-])C3(F)F)C(C)C1	REAL300004356488	0	44	0.0	-83.31	334.74	9.75	-73.56
CC[N@H+]1CCN(C(=O)C2CC3(C2)C(C(=O)[O-])C3(F)F)C(C)C1	REAL300004356488	1	44	0.0	-68.01	336.66	8.83	-59.18
CC[N@@H+]1CCN(C(=O)C2=CC(OC)=CC(C(=O)[O-])=C2Cl)C(C)C1	REAL300004356490	1	44	0.0	-73.04	347.12	7.94	-65.10
CC[N@H+]1CCN(C(=O)C2=CC(OC)=CC(C(=O)[O-])=C2Cl)C(C)C1	REAL300004356490	1	44	0.0	-77.93	340.06	7.65	-70.28
CC[N@@H+]1CCN(C(=O)C2=C(F)C=CC(C(=O)[O-])=C2C)C(C)C1	REAL300004356491	1	43	0.0	-64.73	327.97	8.67	-56.06
CC[N@H+]1CCN(C(=O)C2=C(F)C=CC(C(=O)[O-])=C2C)C(C)C1	REAL300004356491	1	43	0.0	-65.90	334.10	8.98	-56.92
CC[N@@H+]1CCN(C(=O)C2=CC3=C(C(=O)[O-])C=CC=C3S2)C(C)C1	REAL300004356492	1	43	0.0	-86.74	335.65	9.27	-77.47
CC[N@H+]1CCN(C(=O)C2=CC3=C(C(=O)[O-])C=CC=C3S2)C(C)C1	REAL300004356492	1	43	0.0	-83.49	336.64	9.29	-74.20
CC[N@@H+]1CCN(C(=O)CCC2=CC=CN=C2C(=O)[O-])C(C)C1	REAL300004356493	0	45	0.0	-78.06	339.39	8.06	-70.00
CC[N@H+]1CCN(C(=O)CCC2=CC=CN=C2C(=O)[O-])C(C)C1	REAL300004356493	1	45	0.0	-74.77	336.61	7.87	-66.90
CC[N@@H+]1CCN(C(=O)/C=C/C2=CC=C(C(=O)[O-])C=C2)C(C)C1	REAL300004356494	0	44	0.0	-79.95	339.08	9.78	-70.17
CC[N@H+]1CCN(C(=O)/C=C/C2=CC=C(C(=O)[O-])C=C2)C(C)C1	REAL300004356494	1	44	0.0	-80.21	337.23	9.57	-70.64
CC[N@@H+]1CCN(C(=O)C2=CC3=C(N2)C(C(=O)[O-])=CS3)C(C)C1	REAL300004356495	1	41	0.0	-64.31	325.42	7.62	-56.69
CC[N@H+]1CCN(C(=O)C2=CC3=C(N2)C(C(=O)[O-])=CS3)C(C)C1	REAL300004356495	1	41	0.0	-64.08	327.60	7.81	-56.27
CC[N@@H+]1CCN(C(=O)C2=CC3=C(C=C(C(=O)[O-])S3)N2)C(C)C1	REAL300004356496	1	41	0.0	-77.91	325.95	7.74	-70.17
CC[N@H+]1CCN(C(=O)C2=CC3=C(C=C(C(=O)[O-])S3)N2)C(C)C1	REAL300004356496	1	41	0.0	-76.84	327.87	7.91	-68.93
CC[N@@H+]1CCN(C(=O)C2=CC3=C(N2)C(C(=O)[O-])=CO3)C(C)C1	REAL300004356497	1	41	0.0	-66.56	317.53	6.72	-59.84
CC[N@H+]1CCN(C(=O)C2=CC3=C(N2)C(C(=O)[O-])=CO3)C(C)C1	REAL300004356497	1	41	0.0	-65.25	317.25	6.73	-58.52
CC[N@@H+]1CCN(C(=O)C=CC2=CC=C(C(=O)[O-])N=C2)C(C)C1	REAL300004356498	0	43	0.0	-80.78	333.01	7.80	-72.98
CC[N@H+]1CCN(C(=O)C=CC2=CC=C(C(=O)[O-])N=C2)C(C)C1	REAL300004356498	1	43	0.0	-80.77	333.19	7.82	-72.95
CC[N@@H+]1CCN(C(=O)C2=CC=CC3=C(C(=O)[O-])C=CC=C23)C(C)C1	REAL300004356499	0	46	0.0	-78.78	344.24	10.33	-68.45
CC[N@H+]1CCN(C(=O)C2=CC=CC3=C(C(=O)[O-])C=CC=C23)C(C)C1	REAL300004356499	1	46	0.0	-78.34	344.42	10.31	-68.03
CC[N@@H+]1CCN(C(=O)CC2=CC=C(C(=O)[O-])C=C2C)C(C)C1	REAL300004356500	0	46	0.0	-90.94	345.32	9.56	-81.38
CC[N@H+]1CCN(C(=O)CC2=CC=C(C(=O)[O-])C=C2C)C(C)C1	REAL300004356500	1	46	0.0	-90.10	347.09	9.74	-80.36
CC[N@@H+]1CCN(C(=O)CC2=CC=C(C(=O)[O-])C(F)=C2)C(C)C1	REAL300004356501	0	43	0.0	-92.24	333.17	9.12	-83.12
CC[N@H+]1CCN(C(=O)CC2=CC=C(C(=O)[O-])C(F)=C2)C(C)C1	REAL300004356501	1	43	0.0	-92.32	333.13	9.09	-83.23
CC[N@@H+]1CCN(C(=O)C2=C3CCCCC3=C(C(=O)[O-])S2)C(C)C1	REAL300004356502	1	47	0.0	-70.06	351.41	9.51	-60.55
CC[N@H+]1CCN(C(=O)C2=C3CCCCC3=C(C(=O)[O-])S2)C(C)C1	REAL300004356502	1	47	0.0	-69.48	352.89	9.78	-59.70
CC[N@@H+]1CCN(C(=O)C23CCC(C(=O)[O-])(CC2)CC3)C(C)C1	REAL300004356503	1	50	0.0	-78.70	338.82	8.73	-69.97
CC[N@H+]1CCN(C(=O)C23CCC(C(=O)[O-])(CC2)CC3)C(C)C1	REAL300004356503	1	50	0.0	-78.78	338.39	8.68	-70.10
O=C([O-])C1CCC[N@H+](CC(=O)NCC2=NC=CC(C(F)(F)F)=N2)C1	REAL300004356710	0	41	0.0	-50.99	346.64	5.64	-45.35
O=C([O-])C1CCC[N@@H+](CC(=O)NCC2=NC=CC(C(F)(F)F)=N2)C1	REAL300004356710	1	41	0.0	-49.14	340.45	5.62	-43.52
COC1=CC(C[N@@H+]2CCC(NC(=O)C3=CC=C(C(=O)[O-])C=C3)C2)=CC(OC)=C1	REAL300004356762	1	52	0.0	-81.93	414.96	8.25	-73.68
COC1=CC(C[N@H+]2CCC(NC(=O)C3=CC=C(C(=O)[O-])C=C3)C2)=CC(OC)=C1	REAL300004356762	1	52	0.0	-81.67	413.19	8.11	-73.56
COC1=CC(C[N@@H+]2CCC(NC(=O)C3=CC=CC(C(=O)[O-])=C3)C2)=CC(OC)=C1	REAL300004356763	1	52	0.0	-92.24	415.48	8.27	-83.97
COC1=CC(C[N@H+]2CCC(NC(=O)C3=CC=CC(C(=O)[O-])=C3)C2)=CC(OC)=C1	REAL300004356763	1	52	0.0	-91.31	413.12	8.10	-83.21
COC1=CC(OC)=CC(C[N@@H+]2CCC(NC(=O)C3=CC=C(C(=O)[O-])S3)C2)=C1	REAL300004356764	1	49	0.0	-73.97	409.68	7.45	-66.52
COC1=CC(OC)=CC(C[N@H+]2CCC(NC(=O)C3=CC=C(C(=O)[O-])S3)C2)=C1	REAL300004356764	1	49	0.0	-73.31	409.83	7.46	-65.85
COC1=CC(C[N@@H+]2CCC(NC(=O)C3=CC=CC(C(=O)[O-])=N3)C2)=CC(OC)=C1	REAL300004356765	1	51	0.0	-63.79	413.65	6.56	-57.23
COC1=CC(C[N@H+]2CCC(NC(=O)C3=CC=CC(C(=O)[O-])=N3)C2)=CC(OC)=C1	REAL300004356765	1	51	0.0	-63.81	413.55	6.55	-57.26
COC1=CC(C[N@@H+]2CCC(NC(=O)C3=CC=NC(C(=O)[O-])=C3)C2)=CC(OC)=C1	REAL300004356766	1	51	0.0	-95.02	411.56	6.51	-88.51
COC1=CC(C[N@H+]2CCC(NC(=O)C3=CC=NC(C(=O)[O-])=C3)C2)=CC(OC)=C1	REAL300004356766	1	51	0.0	-94.79	411.83	6.53	-88.26
COC1=CC(OC)=CC(C[N@@H+]2CCC(NC(=O)C3=CC=C(C(=O)[O-])O3)C2)=C1	REAL300004356767	1	49	0.0	-68.29	402.02	6.68	-61.61
COC1=CC(OC)=CC(C[N@H+]2CCC(NC(=O)C3=CC=C(C(=O)[O-])O3)C2)=C1	REAL300004356767	1	49	0.0	-67.08	401.97	6.69	-60.39
COC1=CC(C[N@@H+]2CCC(NC(=O)CC3=CC=CC(C(=O)[O-])=C3)C2)=CC(OC)=C1	REAL300004356768	0	55	0.0	-90.06	439.79	8.92	-81.14
COC1=CC(C[N@H+]2CCC(NC(=O)CC3=CC=CC(C(=O)[O-])=C3)C2)=CC(OC)=C1	REAL300004356768	1	55	0.0	-88.89	439.88	8.93	-79.96
COC1=CC(C[N@@H+]2CCC(NC(=O)C3(C(=O)[O-])CC3)C2)=CC(OC)=C1	REAL300004356769	1	49	0.0	-56.28	386.73	6.91	-49.37
COC1=CC(C[N@H+]2CCC(NC(=O)C3(C(=O)[O-])CC3)C2)=CC(OC)=C1	REAL300004356769	1	49	0.0	-57.26	388.97	6.85	-50.41
COC1=CC(C[N@@H+]2CCC(NC(=O)C3(C(=O)[O-])CC3)C2)=CC(OC)=C1	REAL300004356770	1	49	0.0	-56.28	386.73	6.91	-49.37
COC1=CC(C[N@H+]2CCC(NC(=O)C3(C(=O)[O-])CC3)C2)=CC(OC)=C1	REAL300004356770	1	49	0.0	-57.26	388.97	6.85	-50.41
COC1=CC(C[N@@H+]2CCC(NC(=O)C3CCCC(C(=O)[O-])C3)C2)=CC(OC)=C1	REAL300004356771	1	58	0.0	-88.54	441.69	8.53	-80.01
COC1=CC(C[N@H+]2CCC(NC(=O)C3CCCC(C(=O)[O-])C3)C2)=CC(OC)=C1	REAL300004356771	1	58	0.0	-87.19	437.88	8.31	-78.88
COC1=CC(C[N@@H+]2CCC(NC(=O)C3=CC=C(C(=O)[O-])N=C3)C2)=CC(OC)=C1	REAL300004356772	1	51	0.0	-81.80	411.35	6.48	-75.32
COC1=CC(C[N@H+]2CCC(NC(=O)C3=CC=C(C(=O)[O-])N=C3)C2)=CC(OC)=C1	REAL300004356772	1	51	0.0	-81.87	411.41	6.51	-75.36
COC1=CC(C[N@@H+]2CCC(NC(=O)C3=CC=C(C(=O)[O-])C=N3)C2)=CC(OC)=C1	REAL300004356773	1	51	0.0	-70.54	413.54	6.59	-63.95
COC1=CC(C[N@H+]2CCC(NC(=O)C3=CC=C(C(=O)[O-])C=N3)C2)=CC(OC)=C1	REAL300004356773	1	51	0.0	-71.00	412.60	6.53	-64.47
COC1=CC(OC)=CC(C[N@@H+]2CCC(NC(=O)CC(C)(C)CC(=O)[O-])C2)=C1	REAL300004356774	1	57	0.0	-79.50	424.61	7.70	-71.80
COC1=CC(OC)=CC(C[N@H+]2CCC(NC(=O)CC(C)(C)CC(=O)[O-])C2)=C1	REAL300004356774	1	57	0.0	-80.05	425.64	7.74	-72.31
COC1=CC(C[N@@H+]2CCC(NC(=O)C3=CN=C(C(=O)[O-])C=N3)C2)=CC(OC)=C1	REAL300004356775	1	50	0.0	-73.59	409.01	4.72	-68.87
COC1=CC(C[N@H+]2CCC(NC(=O)C3=CN=C(C(=O)[O-])C=N3)C2)=CC(OC)=C1	REAL300004356775	1	50	0.0	-73.52	406.67	4.53	-68.99
COC1=CC(C[N@@H+]2CCC(NC(=O)[C@H]3CC[C@H](C(=O)[O-])CC3)C2)=CC(OC)=C1	REAL300004356776	1	58	0.0	-80.17	440.28	8.48	-71.69
COC1=CC(C[N@H+]2CCC(NC(=O)[C@H]3CC[C@H](C(=O)[O-])CC3)C2)=CC(OC)=C1	REAL300004356776	1	58	0.0	-80.46	439.99	8.45	-72.01
COC1=CC(C[N@@H+]2CCC(NC(=O)C3CCC(C(=O)[O-])CC3)C2)=CC(OC)=C1	REAL300004356777	1	58	0.0	-81.83	435.16	8.37	-73.46
COC1=CC(C[N@H+]2CCC(NC(=O)C3CCC(C(=O)[O-])CC3)C2)=CC(OC)=C1	REAL300004356777	1	58	0.0	-82.78	431.47	8.17	-74.61
COC1=CC(OC)=CC(C[N@@H+]2CCC(NC(=O)CC3=CC=C(C(=O)[O-])C=C3)C2)=C1	REAL300004356778	0	55	0.0	-92.86	440.12	8.95	-83.91
COC1=CC(OC)=CC(C[N@H+]2CCC(NC(=O)CC3=CC=C(C(=O)[O-])C=C3)C2)=C1	REAL300004356778	1	55	0.0	-93.37	441.15	8.99	-84.38
COC1=CC(OC)=CC(C[N@@H+]2CCC(NC(=O)CN3C=C(C(=O)[O-])N=N3)C2)=C1	REAL300004356779	1	51	0.0	-94.04	416.93	4.90	-89.14
COC1=CC(OC)=CC(C[N@H+]2CCC(NC(=O)CN3C=C(C(=O)[O-])N=N3)C2)=C1	REAL300004356779	1	51	0.0	-94.05	417.05	4.91	-89.14
COC1=CC(C[N@@H+]2CCC(NC(=O)C3=CC=C(C(=O)[O-])C(C)=N3)C2)=CC(OC)=C1	REAL300004356780	1	54	0.0	-71.24	429.26	7.06	-64.18
COC1=CC(C[N@H+]2CCC(NC(=O)C3=CC=C(C(=O)[O-])C(C)=N3)C2)=CC(OC)=C1	REAL300004356780	1	54	0.0	-70.30	426.71	6.91	-63.39
COC1=CC(C[N@@H+]2CCC(NC(=O)C3=CC=C(C(=O)[O-])C=C3)C2)=CC(OC)=C1	REAL300004356781	1	52	0.0	-81.93	414.96	8.25	-73.68
COC1=CC(C[N@H+]2CCC(NC(=O)C3=CC=C(C(=O)[O-])C=C3)C2)=CC(OC)=C1	REAL300004356781	1	52	0.0	-81.67	413.19	8.11	-73.56
COC1=CC(C[N@@H+]2CCC(NC(=O)[C@H]3CC[C@@H](C(=O)[O-])C3)C2)=CC(OC)=C1	REAL300004356782	1	55	0.0	-87.00	424.26	7.83	-79.17
COC1=CC(C[N@H+]2CCC(NC(=O)[C@H]3CC[C@@H](C(=O)[O-])C3)C2)=CC(OC)=C1	REAL300004356782	1	55	0.0	-85.90	422.90	7.80	-78.10
COC1=CC(C[N@@H+]2CCC(NC(=O)C3=CC=CC(CC(=O)[O-])=C3)C2)=CC(OC)=C1	REAL300004356783	1	55	0.0	-84.58	437.66	9.03	-75.55
COC1=CC(C[N@H+]2CCC(NC(=O)C3=CC=CC(CC(=O)[O-])=C3)C2)=CC(OC)=C1	REAL300004356783	1	55	0.0	-85.51	437.90	9.06	-76.45
COC1=CC(C[N@@H+]2CCC(NC(=O)C3=C(CC(=O)[O-])OC=C3)C2)=CC(OC)=C1	REAL300004356784	1	52	0.0	-81.81	418.00	7.20	-74.61
COC1=CC(C[N@H+]2CCC(NC(=O)C3=C(CC(=O)[O-])OC=C3)C2)=CC(OC)=C1	REAL300004356784	1	52	0.0	-82.83	417.60	7.18	-75.65
COC1=CC(C[N@@H+]2CCC(NC(=O)C3=CC(C(=O)[O-])=CC=N3)C2)=CC(OC)=C1	REAL300004356785	1	51	0.0	-78.27	413.63	6.60	-71.67
COC1=CC(C[N@H+]2CCC(NC(=O)C3=CC(C(=O)[O-])=CC=N3)C2)=CC(OC)=C1	REAL300004356785	1	51	0.0	-79.18	413.95	6.58	-72.60
COC1=CC(C[N@@H+]2CCC(NC(=O)C34CC(C(=O)[O-])(C3)C4)C2)=CC(OC)=C1	REAL300004356786	1	53	0.0	-79.33	418.23	7.75	-71.58
COC1=CC(C[N@H+]2CCC(NC(=O)C34CC(C(=O)[O-])(C3)C4)C2)=CC(OC)=C1	REAL300004356786	1	53	0.0	-79.64	418.64	7.82	-71.82
COC1=CC(C[N@@H+]2CCC(NC(=O)C3(C(=O)[O-])CCC3)C2)=CC(OC)=C1	REAL300004356787	1	52	0.0	-59.10	401.76	7.19	-51.91
COC1=CC(C[N@H+]2CCC(NC(=O)C3(C(=O)[O-])CCC3)C2)=CC(OC)=C1	REAL300004356787	1	52	0.0	-55.97	402.34	7.27	-48.70
COC1=CC(OC)=CC(C[N@@H+]2CCC(NC(=O)C(C)(C)C(=O)[O-])C2)=C1	REAL300004356788	1	51	0.0	-82.31	394.55	7.44	-74.87
COC1=CC(OC)=CC(C[N@H+]2CCC(NC(=O)C(C)(C)C(=O)[O-])C2)=C1	REAL300004356788	1	51	0.0	-83.39	395.31	7.49	-75.90
COC1=CC(OC)=CC(C[N@@H+]2CCC(NC(=O)CC(C)(C)CC(=O)[O-])C2)=C1	REAL300004356789	1	57	0.0	-79.50	424.61	7.70	-71.80
COC1=CC(OC)=CC(C[N@H+]2CCC(NC(=O)CC(C)(C)CC(=O)[O-])C2)=C1	REAL300004356789	1	57	0.0	-80.05	425.64	7.74	-72.31
COC1=CC(C[N@@H+]2CCC(NC(=O)CCCC(=O)[O-])C2)=CC(OC)=C1	REAL300004356790	1	51	0.0	-82.40	402.26	6.87	-75.53
COC1=CC(C[N@H+]2CCC(NC(=O)CCCC(=O)[O-])C2)=CC(OC)=C1	REAL300004356790	1	51	0.0	-82.28	402.01	6.86	-75.42
COC1=CC(OC)=CC(C[N@@H+]2CCC(NC(=O)CC(C)CC(=O)[O-])C2)=C1	REAL300004356791	1	54	0.0	-81.22	414.17	7.24	-73.98
COC1=CC(OC)=CC(C[N@H+]2CCC(NC(=O)CC(C)CC(=O)[O-])C2)=C1	REAL300004356791	1	54	0.0	-81.87	415.89	7.36	-74.51
COC1=CC(OC)=CC(C[N@@H+]2CCC(NC(=O)C3=NOC(C(=O)[O-])=C3)C2)=C1	REAL300004356792	1	48	0.0	-69.08	396.78	5.86	-63.22
COC1=CC(OC)=CC(C[N@H+]2CCC(NC(=O)C3=NOC(C(=O)[O-])=C3)C2)=C1	REAL300004356792	1	48	0.0	-69.43	396.45	5.85	-63.58
COC1=CC(C[N@@H+]2CCC(NC(=O)C3(C(=O)[O-])CCCC3)C2)=CC(OC)=C1	REAL300004356793	1	55	0.0	-61.96	420.19	7.96	-54.00
COC1=CC(C[N@H+]2CCC(NC(=O)C3(C(=O)[O-])CCCC3)C2)=CC(OC)=C1	REAL300004356793	1	55	0.0	-59.45	417.24	7.78	-51.67
COC1=CC(C[N@@H+]2CCC(NC(=O)C3=C(C)OC(C(=O)[O-])=C3)C2)=CC(OC)=C1	REAL300004356794	1	52	0.0	-72.63	418.09	7.41	-65.22
COC1=CC(C[N@H+]2CCC(NC(=O)C3=C(C)OC(C(=O)[O-])=C3)C2)=CC(OC)=C1	REAL300004356794	1	52	0.0	-72.39	418.27	7.42	-64.97
COC1=CC(C[N@@H+]2CCC(NC(=O)C3=CC(C)=C(C(=O)[O-])O3)C2)=CC(OC)=C1	REAL300004356795	1	52	0.0	-68.45	419.94	7.26	-61.19
COC1=CC(C[N@H+]2CCC(NC(=O)C3=CC(C)=C(C(=O)[O-])O3)C2)=CC(OC)=C1	REAL300004356795	1	52	0.0	-67.19	420.07	7.27	-59.92
COC1=CC(C[N@@H+]2CCC(NC(=O)CN3C=C(C(=O)[O-])C=N3)C2)=CC(OC)=C1	REAL300004356796	1	52	0.0	-89.75	421.48	6.34	-83.41
COC1=CC(C[N@H+]2CCC(NC(=O)CN3C=C(C(=O)[O-])C=N3)C2)=CC(OC)=C1	REAL300004356796	1	52	0.0	-89.85	421.93	6.40	-83.45
COC1=CC(C[N@@H+]2CCC(NC(=O)CCSCC(=O)[O-])C2)=CC(OC)=C1	REAL300004356797	1	52	0.0	-78.34	424.95	7.44	-70.90
COC1=CC(C[N@H+]2CCC(NC(=O)CCSCC(=O)[O-])C2)=CC(OC)=C1	REAL300004356797	1	52	0.0	-78.30	425.04	7.45	-70.85
COC1=CC(C[N@@H+]2CCC(NC(=O)C3=CC=C(C(=O)[O-])C=N3)C2)=CC(OC)=C1	REAL300004356798	1	51	0.0	-70.54	413.54	6.59	-63.95
COC1=CC(C[N@H+]2CCC(NC(=O)C3=CC=C(C(=O)[O-])C=N3)C2)=CC(OC)=C1	REAL300004356798	1	51	0.0	-71.00	412.60	6.53	-64.47
COC1=CC(C[N@@H+]2CCC(NC(=O)COCC(=O)[O-])C2)=CC(OC)=C1	REAL300004356799	1	49	0.0	-84.55	394.39	6.12	-78.43
COC1=CC(C[N@H+]2CCC(NC(=O)COCC(=O)[O-])C2)=CC(OC)=C1	REAL300004356799	1	49	0.0	-84.39	394.14	6.11	-78.28
COC1=CC(C[N@@H+]2CCC(NC(=O)C3=CC(C(=O)[O-])=NN3C)C2)=CC(OC)=C1	REAL300004356800	1	52	0.0	-79.15	417.96	5.94	-73.21
COC1=CC(C[N@H+]2CCC(NC(=O)C3=CC(C(=O)[O-])=NN3C)C2)=CC(OC)=C1	REAL300004356800	1	52	0.0	-78.99	418.29	5.95	-73.04
COC1=CC(OC)=CC(C[N@@H+]2CCC(NC(=O)[C@H]3C[C@@H](C)[C@H](C(=O)[O-])O3)C2)=C1	REAL300004356801	1	56	0.0	-87.09	437.98	7.78	-79.31
COC1=CC(OC)=CC(C[N@H+]2CCC(NC(=O)[C@H]3C[C@@H](C)[C@H](C(=O)[O-])O3)C2)=C1	REAL300004356801	1	56	0.0	-86.80	435.42	7.61	-79.19
COC1=CC(OC)=CC(C[N@@H+]2CCC(NC(=O)C(C)(C)CCC(=O)[O-])C2)=C1	REAL300004356802	1	57	0.0	-84.90	432.73	7.75	-77.15
COC1=CC(OC)=CC(C[N@H+]2CCC(NC(=O)C(C)(C)CCC(=O)[O-])C2)=C1	REAL300004356802	1	57	0.0	-84.97	433.43	7.83	-77.14
COC1=CC(OC)=CC(C[N@@H+]2CCC(NC(=O)C3=CC=C(CC(=O)[O-])C=C3)C2)=C1	REAL300004356803	1	55	0.0	-78.97	437.75	9.06	-69.91
COC1=CC(OC)=CC(C[N@H+]2CCC(NC(=O)C3=CC=C(CC(=O)[O-])C=C3)C2)=C1	REAL300004356803	1	55	0.0	-78.14	435.37	8.88	-69.26
COC1=CC(C[N@@H+]2CCC(NC(=O)[C@H]3CC[C@@H](C(=O)[O-])C3)C2)=CC(OC)=C1	REAL300004356804	1	55	0.0	-87.00	424.26	7.83	-79.17
COC1=CC(C[N@H+]2CCC(NC(=O)[C@H]3CC[C@@H](C(=O)[O-])C3)C2)=CC(OC)=C1	REAL300004356804	1	55	0.0	-85.90	422.90	7.80	-78.10
COC1=CC(C[N@@H+]2CCC(NC(=O)C3=CC=C(C)C(C(=O)[O-])=C3)C2)=CC(OC)=C1	REAL300004356805	1	55	0.0	-91.50	431.46	8.81	-82.69
COC1=CC(C[N@H+]2CCC(NC(=O)C3=CC=C(C)C(C(=O)[O-])=C3)C2)=CC(OC)=C1	REAL300004356805	1	55	0.0	-92.89	435.80	8.92	-83.97
COC1=CC(C[N@@H+]2CCC(NC(=O)C3=CN=CC(C(=O)[O-])=C3)C2)=CC(OC)=C1	REAL300004356806	1	51	0.0	-84.24	410.64	6.49	-77.75
COC1=CC(C[N@H+]2CCC(NC(=O)C3=CN=CC(C(=O)[O-])=C3)C2)=CC(OC)=C1	REAL300004356806	1	51	0.0	-83.42	408.28	6.32	-77.10
COC1=CC(C[N@@H+]2CCC(NC(=O)C3=CC(C(=O)[O-])=CN=C3C)C2)=CC(OC)=C1	REAL300004356807	1	54	0.0	-66.66	426.41	7.11	-59.55
COC1=CC(C[N@H+]2CCC(NC(=O)C3=CC(C(=O)[O-])=CN=C3C)C2)=CC(OC)=C1	REAL300004356807	1	54	0.0	-66.31	426.59	7.12	-59.19
COC1=CC(C[N@@H+]2CCC(NC(=O)CN3C=CC(C(=O)[O-])=N3)C2)=CC(OC)=C1	REAL300004356808	1	52	0.0	-99.49	421.19	6.41	-93.08
COC1=CC(C[N@H+]2CCC(NC(=O)CN3C=CC(C(=O)[O-])=N3)C2)=CC(OC)=C1	REAL300004356808	1	52	0.0	-100.46	421.31	6.42	-94.04
COC1=CC(C[N@@H+]2CCC(NC(=O)[C@H]3CC[C@H]3C(=O)[O-])C2)=CC(OC)=C1	REAL300004356809	1	52	0.0	-84.96	402.39	8.39	-76.57
COC1=CC(C[N@H+]2CCC(NC(=O)[C@H]3CC[C@H]3C(=O)[O-])C2)=CC(OC)=C1	REAL300004356809	1	52	0.0	-62.83	404.44	7.14	-55.69
COC1=CC(C[N@@H+]2CCC(NC(=O)[C@H]3CC[C@H]3C(=O)[O-])C2)=CC(OC)=C1	REAL300004356810	1	52	0.0	-84.96	402.39	8.39	-76.57
COC1=CC(C[N@H+]2CCC(NC(=O)[C@H]3CC[C@H]3C(=O)[O-])C2)=CC(OC)=C1	REAL300004356810	1	52	0.0	-62.83	404.44	7.14	-55.69
COC1=CC(C[N@@H+]2CCC(NC(=O)[C@H]3C[C@H]3C(=O)[O-])C2)=CC(OC)=C1	REAL300004356811	1	49	0.0	-80.75	389.95	6.79	-73.96
COC1=CC(C[N@H+]2CCC(NC(=O)[C@H]3C[C@H]3C(=O)[O-])C2)=CC(OC)=C1	REAL300004356811	1	49	0.0	-63.33	390.08	6.69	-56.64
COC1=CC(C[N@@H+]2CCC(NC(=O)C3=C(C)C=C(C(=O)[O-])O3)C2)=CC(OC)=C1	REAL300004356812	1	52	0.0	-68.50	419.83	7.36	-61.14
COC1=CC(C[N@H+]2CCC(NC(=O)C3=C(C)C=C(C(=O)[O-])O3)C2)=CC(OC)=C1	REAL300004356812	1	52	0.0	-68.48	419.83	7.37	-61.11
CCC(C(=O)[O-])C(=O)NC1CC[N@H+](CC2=CC(OC)=CC(OC)=C2)C1	REAL300004356813	1	51	0.0	-55.68	394.21	6.95	-48.73
CCC(C(=O)[O-])C(=O)NC1CC[N@@H+](CC2=CC(OC)=CC(OC)=C2)C1	REAL300004356813	1	51	0.0	-61.37	400.82	6.75	-54.62
COC1=CC(OC)=CC(C[N@@H+]2CCC(NC(=O)C(C(=O)[O-])C(C)C)C2)=C1	REAL300004356814	1	54	0.0	-59.28	416.89	7.31	-51.97
COC1=CC(OC)=CC(C[N@H+]2CCC(NC(=O)C(C(=O)[O-])C(C)C)C2)=C1	REAL300004356814	1	54	0.0	-58.80	416.30	7.29	-51.51
COC1=CC(C[N@@H+]2CCC(NC(=O)[C@H]3CCCC[C@H]3C(=O)[O-])C2)=CC(OC)=C1	REAL300004356815	1	58	0.0	-78.64	428.16	8.94	-69.70
COC1=CC(C[N@H+]2CCC(NC(=O)[C@H]3CCCC[C@H]3C(=O)[O-])C2)=CC(OC)=C1	REAL300004356815	1	58	0.0	-78.20	428.63	9.03	-69.17
COC1=CC(C[N@@H+]2CCC(NC(=O)[C@@H]3C[C@H]3C(=O)[O-])C2)=CC(OC)=C1	REAL300004356816	1	49	0.0	-75.60	392.71	6.83	-68.77
COC1=CC(C[N@H+]2CCC(NC(=O)[C@@H]3C[C@H]3C(=O)[O-])C2)=CC(OC)=C1	REAL300004356816	1	49	0.0	-76.36	392.36	6.81	-69.55
COC1=CC(C[N@@H+]2CCC(NC(=O)C3CC4(CC4C(=O)[O-])C3)C2)=CC(OC)=C1	REAL300004356817	1	56	0.0	-78.49	437.87	8.60	-69.89
COC1=CC(C[N@H+]2CCC(NC(=O)C3CC4(CC4C(=O)[O-])C3)C2)=CC(OC)=C1	REAL300004356817	1	56	0.0	-87.11	437.25	8.59	-78.52
COC1=CC(C[N@@H+]2CCC(NC(=O)[C@H]3C[C@@H](C(=O)[O-])C3)C2)=CC(OC)=C1	REAL300004356818	1	52	0.0	-82.43	407.21	7.26	-75.17
COC1=CC(C[N@H+]2CCC(NC(=O)[C@H]3C[C@@H](C(=O)[O-])C3)C2)=CC(OC)=C1	REAL300004356818	1	52	0.0	-83.04	406.95	7.24	-75.80
COC1=CC(OC)=CC(C[N@@H+]2CCC(NC(=O)[C@H]3C[C@]3(C(=O)[O-])C(C)C)C2)=C1	REAL300004356819	1	58	0.0	-78.51	449.29	9.35	-69.16
COC1=CC(OC)=CC(C[N@H+]2CCC(NC(=O)[C@H]3C[C@]3(C(=O)[O-])C(C)C)C2)=C1	REAL300004356819	1	58	0.0	-67.68	449.41	8.47	-59.21
COC1=CC(C[N@@H+]2CCC(NC(=O)C3=CC(C(=O)[O-])=CC=C3C)C2)=CC(OC)=C1	REAL300004356820	1	55	0.0	-68.01	431.59	8.96	-59.05
COC1=CC(C[N@H+]2CCC(NC(=O)C3=CC(C(=O)[O-])=CC=C3C)C2)=CC(OC)=C1	REAL300004356820	1	55	0.0	-66.77	431.45	8.96	-57.81
COC1=CC(OC)=CC(C[N@@H+]2CCC(NC(=O)C3CC(C)(C(=O)[O-])C3)C2)=C1	REAL300004356821	1	55	0.0	-72.29	423.93	7.60	-64.69
COC1=CC(OC)=CC(C[N@H+]2CCC(NC(=O)C3CC(C)(C(=O)[O-])C3)C2)=C1	REAL300004356821	1	55	0.0	-83.38	426.63	7.71	-75.67
COC1=CC(C[N@@H+]2CCC(NC(=O)C3=C(C(=O)[O-])SC=C3)C2)=CC(OC)=C1	REAL300004356822	1	49	0.0	-86.90	403.81	8.23	-78.67
COC1=CC(C[N@H+]2CCC(NC(=O)C3=C(C(=O)[O-])SC=C3)C2)=CC(OC)=C1	REAL300004356822	1	49	0.0	-87.07	402.91	8.22	-78.85
COC1=CC(C[N@@H+]2CCC(NC(=O)C3=CN=CC(C(=O)[O-])=C3C)C2)=CC(OC)=C1	REAL300004356824	1	54	0.0	-81.18	419.33	6.91	-74.27
COC1=CC(C[N@H+]2CCC(NC(=O)C3=CN=CC(C(=O)[O-])=C3C)C2)=CC(OC)=C1	REAL300004356824	1	54	0.0	-82.24	421.22	7.05	-75.19
CCCC(C(=O)[O-])C(=O)NC1CC[N@H+](CC2=CC(OC)=CC(OC)=C2)C1	REAL300004356825	1	54	0.0	-56.27	416.57	7.57	-48.70
CCCC(C(=O)[O-])C(=O)NC1CC[N@@H+](CC2=CC(OC)=CC(OC)=C2)C1	REAL300004356825	1	54	0.0	-61.70	422.31	7.53	-54.17
COC1=CC(OC)=CC(C[N@@H+]2CCC(NC(=O)C3=CC=C(C(=O)[O-])C=C3C)C2)=C1	REAL300004356826	1	55	0.0	-82.22	432.04	8.99	-73.23
COC1=CC(OC)=CC(C[N@H+]2CCC(NC(=O)C3=CC=C(C(=O)[O-])C=C3C)C2)=C1	REAL300004356826	1	55	0.0	-82.59	431.17	8.95	-73.64
COC1=CC(C[N@@H+]2CCC(NC(=O)C3=CC=C(C(=O)[O-])N3C)C2)=CC(OC)=C1	REAL300004356827	1	53	0.0	-82.08	417.63	7.42	-74.66
COC1=CC(C[N@H+]2CCC(NC(=O)C3=CC=C(C(=O)[O-])N3C)C2)=CC(OC)=C1	REAL300004356827	1	53	0.0	-82.22	418.44	7.50	-74.72
COC1=CC(OC)=CC(C[N@@H+]2CCC(NC(=O)C3(C(=O)[O-])CC=CC3)C2)=C1	REAL300004356828	1	53	0.0	-58.63	410.11	7.66	-50.97
COC1=CC(OC)=CC(C[N@H+]2CCC(NC(=O)C3(C(=O)[O-])CC=CC3)C2)=C1	REAL300004356828	1	53	0.0	-61.61	410.21	7.66	-53.95
COC1=CC(C[N@@H+]2CCC(NC(=O)CC3(CC(=O)[O-])CC3)C2)=CC(OC)=C1	REAL300004356830	1	55	0.0	-73.75	425.71	8.01	-65.74
COC1=CC(C[N@H+]2CCC(NC(=O)CC3(CC(=O)[O-])CC3)C2)=CC(OC)=C1	REAL300004356830	1	55	0.0	-70.76	426.88	7.83	-62.93
COC1=CC(OC)=CC(C[N@@H+]2CCC(NC(=O)C3=CSC(C(=O)[O-])=N3)C2)=C1	REAL300004356831	1	48	0.0	-63.78	405.26	5.42	-58.36
COC1=CC(OC)=CC(C[N@H+]2CCC(NC(=O)C3=CSC(C(=O)[O-])=N3)C2)=C1	REAL300004356831	1	48	0.0	-62.94	402.71	5.26	-57.68
COC1=CC(OC)=CC(C[N@H+]2CCC(NC(=O)C(OC)C(=O)[O-])C2)=C1	REAL300004356832	1	49	0.0	-60.94	390.57	5.99	-54.95
COC1=CC(OC)=CC(C[N@@H+]2CCC(NC(=O)C(OC)C(=O)[O-])C2)=C1	REAL300004356832	1	49	0.0	-64.04	392.07	6.00	-58.04
COC1=CC(OC)=CC(C[N@@H+]2CCC(NC(=O)[C@@]3(C)C[C@H]3C(=O)[O-])C2)=C1	REAL300004356833	1	52	0.0	-85.09	404.00	8.30	-76.79
COC1=CC(OC)=CC(C[N@H+]2CCC(NC(=O)[C@@]3(C)C[C@H]3C(=O)[O-])C2)=C1	REAL300004356833	1	52	0.0	-64.22	411.40	7.21	-57.01
COC1=CC(C[N@@H+]2CCC(NC(=O)C34CC(C(=O)[O-])(C3)CO4)C2)=CC(OC)=C1	REAL300004356834	1	54	0.0	-74.26	425.83	5.85	-68.41
COC1=CC(C[N@H+]2CCC(NC(=O)C34CC(C(=O)[O-])(C3)CO4)C2)=CC(OC)=C1	REAL300004356834	1	54	0.0	-73.70	423.01	5.69	-68.01
COC1=CC(OC)=CC(C[N@@H+]2CCC(NC(=O)C(C)C(=O)[O-])C2)=C1	REAL300004356835	1	48	0.0	-80.11	377.04	6.95	-73.16
COC1=CC(OC)=CC(C[N@H+]2CCC(NC(=O)C(C)C(=O)[O-])C2)=C1	REAL300004356835	1	48	0.0	-80.53	377.44	6.98	-73.55
COC1=CC(OC)=CC(C[N@@H+]2CCC(NC(=O)C3(C(=O)[O-])CC3C)C2)=C1	REAL300004356836	1	52	0.0	-52.66	402.48	7.44	-45.22
COC1=CC(OC)=CC(C[N@H+]2CCC(NC(=O)C3(C(=O)[O-])CC3C)C2)=C1	REAL300004356836	1	52	0.0	-54.18	406.18	7.46	-46.72
COC1=CC(C[N@@H+]2CCC(NC(=O)C3=C(C(=O)[O-])C=NN3C)C2)=CC(OC)=C1	REAL300004356837	1	52	0.0	-73.04	419.56	5.57	-67.47
COC1=CC(C[N@H+]2CCC(NC(=O)C3=C(C(=O)[O-])C=NN3C)C2)=CC(OC)=C1	REAL300004356837	1	52	0.0	-73.16	419.11	5.54	-67.62
COC1=CC(OC)=CC(C[N@@H+]2CCC(NC(=O)C3=CC=CC(C(=O)[O-])=C3C)C2)=C1	REAL300004356838	1	55	0.0	-89.87	426.64	8.88	-80.99
COC1=CC(OC)=CC(C[N@H+]2CCC(NC(=O)C3=CC=CC(C(=O)[O-])=C3C)C2)=C1	REAL300004356838	1	55	0.0	-89.80	425.59	8.85	-80.95
C=C1CCC1(C(=O)[O-])C(=O)NC1CC[N@@H+](CC2=CC(OC)=CC(OC)=C2)C1	REAL300004356839	1	53	0.0	-58.21	415.86	7.71	-50.50
C=C1CCC1(C(=O)[O-])C(=O)NC1CC[N@H+](CC2=CC(OC)=CC(OC)=C2)C1	REAL300004356839	1	53	0.0	-58.19	415.77	7.75	-50.44
COC1=CC(C[N@@H+]2CCC(NC(=O)C3=CC(C(=O)[O-])=CS3)C2)=CC(OC)=C1	REAL300004356840	1	49	0.0	-85.26	406.91	7.14	-78.12
COC1=CC(C[N@H+]2CCC(NC(=O)C3=CC(C(=O)[O-])=CS3)C2)=CC(OC)=C1	REAL300004356840	1	49	0.0	-85.49	406.33	7.12	-78.37
COC1=CC(OC)=CC(C[N@@H+]2CCC(NC(=O)[C@@]3(C(C)C)C[C@H]3C(=O)[O-])C2)=C1	REAL300004356841	1	58	0.0	-79.06	443.01	8.40	-70.66
COC1=CC(OC)=CC(C[N@H+]2CCC(NC(=O)[C@@]3(C(C)C)C[C@H]3C(=O)[O-])C2)=C1	REAL300004356841	1	58	0.0	-81.62	443.43	8.43	-73.19
COC1=CC(OC)=CC(C[N@@H+]2CCC(NC(=O)[C@H]3[C@@H](C(=O)[O-])C3(C)C)C2)=C1	REAL300004356842	1	55	0.0	-69.24	422.21	7.82	-61.42
COC1=CC(OC)=CC(C[N@H+]2CCC(NC(=O)[C@H]3[C@@H](C(=O)[O-])C3(C)C)C2)=C1	REAL300004356842	1	55	0.0	-72.80	422.38	7.81	-64.99
O=C([O-])C1CCC[N@H+](CC(=O)NCCN2CCN(C3=NC=CC=N3)CC2)C1	REAL300004356975	0	55	0.0	-54.36	416.68	5.83	-48.53
O=C([O-])C1CCC[N@@H+](CC(=O)NCCN2CCN(C3=NC=CC=N3)CC2)C1	REAL300004356975	1	55	0.0	-53.90	410.47	5.81	-48.09
O=C([O-])C1CCC[N@H+](CC(=O)NCC2=NC3=CC=CNC3=N2)C1	REAL300004357077	0	42	0.0	-58.95	336.11	5.80	-53.15
O=C([O-])C1CCC[N@@H+](CC(=O)NCC2=NC3=CC=CNC3=N2)C1	REAL300004357077	1	42	0.0	-59.13	329.89	5.77	-53.36
O=C([O-])C1CCC[N@H+](CC(=O)NCCC2=CC=C(OCC(F)(F)F)N=C2)C1	REAL300004357190	0	49	0.0	-51.12	398.56	5.82	-45.30
O=C([O-])C1CCC[N@@H+](CC(=O)NCCC2=CC=C(OCC(F)(F)F)N=C2)C1	REAL300004357190	1	49	0.0	-54.04	400.47	6.26	-47.78
CC[NH+](CC)CCN(CCC(F)(F)F)C(=O)C1=CC=C(C(=O)[O-])C=C1	REAL300004357230	0	48	0.0	-76.23	374.97	10.23	-66.00
CC[NH+](CC)CCN(CCC(F)(F)F)C(=O)C1=CC=CC(OCC(=O)[O-])=C1	REAL300004357231	0	52	0.0	-75.04	407.68	10.51	-64.53
CC[NH+](CC)CCN(CCC(F)(F)F)C(=O)C1=CC=CC(C(=O)[O-])=C1	REAL300004357232	0	48	0.0	-92.23	375.85	10.14	-82.09
CC[NH+](CC)CCN(CCC(F)(F)F)C(=O)C1=CC=C(C(=O)[O-])S1	REAL300004357233	0	45	0.0	-60.85	365.66	9.31	-51.54
CC[NH+](CC)CCN(CCC(F)(F)F)C(=O)C1=CC=CC(C(=O)[O-])=N1	REAL300004357234	0	47	0.0	-61.24	371.62	9.97	-51.27
CC[NH+](CC)CCN(CCC(F)(F)F)C(=O)CCC1=CC=C(C(=O)[O-])C=C1	REAL300004357235	0	54	0.0	-79.86	432.46	12.51	-67.35
CC[NH+](CC)CCN(CCC(F)(F)F)C(=O)C1=CC=NC(C(=O)[O-])=C1	REAL300004357236	0	47	0.0	-77.94	376.57	8.74	-69.20
CC[NH+](CC)CCN(CCC(F)(F)F)C(=O)C=CC1=CC=C(C(=O)[O-])C=C1	REAL300004357237	0	52	0.0	-79.57	417.58	11.99	-67.58
CC[NH+](CC)CCN(CCC(F)(F)F)C(=O)C1=CC=C(C(=O)[O-])O1	REAL300004357238	0	45	0.0	-46.48	369.75	9.43	-37.05
CC[NH+](CC)CCN(CCC(F)(F)F)C(=O)CCC1=CC=CC=C1C(=O)[O-]	REAL300004357239	0	54	0.0	-70.33	419.17	11.97	-58.36
CC[NH+](CC)CCN(CCC(F)(F)F)C(=O)CC1=CC=CC(C(=O)[O-])=C1	REAL300004357240	0	51	0.0	-80.76	411.11	11.70	-69.06
CC[NH+](CC)CCN(CCC(F)(F)F)C(=O)C1CCCC(C(=O)[O-])C1	REAL300004357241	0	54	0.0	-77.97	394.24	10.46	-67.51
CC[NH+](CC)CCN(CCC(F)(F)F)C(=O)C1=CC=C(C(=O)[O-])N=C1	REAL300004357242	0	47	0.0	-77.90	376.27	8.74	-69.16
CC[NH+](CC)CCN(CCC(F)(F)F)C(=O)C1=CC=C(C(=O)[O-])C=N1	REAL300004357243	0	47	0.0	-68.29	372.30	9.91	-58.38
CC[NH+](CC)CCN(CCC(F)(F)F)C(=O)CC(C)(C)CC(=O)[O-]	REAL300004357244	0	53	0.0	-70.74	391.22	10.31	-60.43
CC[NH+](CC)CCN(CCC(F)(F)F)C(=O)C1=CC=C(C(=O)[O-])C=C1F	REAL300004357245	0	48	0.0	-72.32	383.97	10.52	-61.80
CC[NH+](CC)CCN(CCC(F)(F)F)C(=O)C1=CN=C(C(=O)[O-])C=N1	REAL300004357246	0	46	0.0	-62.31	367.84	8.22	-54.09
CC[NH+](CC)CCN(CCC(F)(F)F)C(=O)[C@H]1CC[C@H](C(=O)[O-])CC1	REAL300004357247	0	54	0.0	-74.74	402.21	10.65	-64.09
CC[NH+](CC)CCN(CCC(F)(F)F)C(=O)C1CCC(C(=O)[O-])CC1	REAL300004357248	0	54	0.0	-68.65	403.42	10.90	-57.75
CC[NH+](CC)CCN(CCC(F)(F)F)C(=O)CC1=CC=C(C(=O)[O-])C=C1	REAL300004357249	0	51	0.0	-81.86	411.07	11.71	-70.15
CC[NH+](CC)CCN(CCC(F)(F)F)C(=O)CN1C=C(C(=O)[O-])N=N1	REAL300004357250	0	47	0.0	-81.96	388.22	7.64	-74.32
CC[NH+](CC)CCN(CCC(F)(F)F)C(=O)C1=CC=C(C(=O)[O-])C(C)=N1	REAL300004357251	0	50	0.0	-67.51	381.06	10.10	-57.41
CC[NH+](CC)CCN(CCC(F)(F)F)C(=O)C1=CC=C(C(=O)[O-])C=C1	REAL300004357252	0	48	0.0	-76.23	374.97	10.23	-66.00
CC[NH+](CC)CCN(CCC(F)(F)F)C(=O)[C@H]1CC[C@@H](C(=O)[O-])C1	REAL300004357253	0	51	0.0	-75.53	392.75	10.49	-65.04
CC[NH+](CC)CCN(CCC(F)(F)F)C(=O)C1=CC=CC(CC(=O)[O-])=C1	REAL300004357254	0	51	0.0	-83.32	397.39	10.95	-72.37
CC[NH+](CC)CCN(CCC(F)(F)F)C(=O)C1=C(CC(=O)[O-])OC=C1	REAL300004357255	0	48	0.0	-67.60	384.16	9.45	-58.15
CC[NH+](CC)CCN(CCC(F)(F)F)C(=O)C1=C(CC(=O)[O-])OC=C1C	REAL300004357256	0	51	0.0	-69.75	407.24	10.09	-59.66
CC[NH+](CC)CCN(CCC(F)(F)F)C(=O)C1=CC(C(=O)[O-])=CC=N1	REAL300004357257	0	47	0.0	-69.87	372.49	9.93	-59.94
CC[NH+](CC)CCN(CCC(F)(F)F)C(=O)CC1CCC(C(=O)[O-])CC1	REAL300004357258	0	57	0.0	-71.93	424.06	11.77	-60.16
CC[NH+](CC)CCN(CCC(F)(F)F)C(=O)CC(C)(C)CC(=O)[O-]	REAL300004357259	0	53	0.0	-70.74	391.22	10.31	-60.43
CC[NH+](CC)CCN(CCC(F)(F)F)C(=O)CCCC(=O)[O-]	REAL300004357260	0	47	0.0	-72.11	368.87	9.48	-62.63
CC[NH+](CC)CCN(CCC(F)(F)F)C(=O)CC(C)CC(=O)[O-]	REAL300004357261	0	50	0.0	-73.50	377.44	9.68	-63.82
CC[NH+](CC)CCN(CCC(F)(F)F)C(=O)C1=NOC(C(=O)[O-])=C1	REAL300004357262	0	44	0.0	-58.17	362.28	8.97	-49.20
CC[NH+](CC)CCN(CCC(F)(F)F)C(=O)C1=C(C)OC(C(=O)[O-])=C1	REAL300004357263	0	48	0.0	-55.64	378.32	9.65	-45.99
CC[NH+](CC)CCN(CCC(F)(F)F)C(=O)C1=CC(C)=C(C(=O)[O-])O1	REAL300004357264	0	48	0.0	-67.72	379.36	9.70	-58.02
CC[NH+](CC)CCN(CCC(F)(F)F)C(=O)CN1C=C(C(=O)[O-])C=N1	REAL300004357265	0	48	0.0	-78.68	393.14	9.10	-69.58
CC[NH+](CC)CCN(CCC(F)(F)F)C(=O)C1=CC=C(C=CC(=O)[O-])O1	REAL300004357266	0	49	0.0	-71.73	393.49	10.35	-61.38
CC[NH+](CC)CCN(CCC(F)(F)F)C(=O)C1=CC=C(OCC(=O)[O-])C=C1	REAL300004357267	0	52	0.0	-74.95	405.96	10.50	-64.45
CC[NH+](CC)CCN(CCC(F)(F)F)C(=O)CCSCC(=O)[O-]	REAL300004357268	0	48	0.0	-72.61	387.87	9.82	-62.79
CC[NH+](CC)CCN(CCC(F)(F)F)C(=O)C1=CC=C(C(=O)[O-])C=N1	REAL300004357269	0	47	0.0	-68.29	372.30	9.91	-58.38
CC[NH+](CC)CCN(CCC(F)(F)F)C(=O)COCC(=O)[O-]	REAL300004357270	0	45	0.0	-73.52	365.33	8.91	-64.61
CC[NH+](CC)CCN(CCC(F)(F)F)C(=O)C1=CC(C(=O)[O-])=NN1C	REAL300004357271	0	48	0.0	-78.10	374.34	7.94	-70.16
CC[NH+](CC)CCN(CCC(F)(F)F)C(=O)[C@H]1C[C@@H](C)[C@H](C(=O)[O-])O1	REAL300004357272	0	52	0.0	-79.11	406.28	10.42	-68.69
CC[NH+](CC)CCN(CCC(F)(F)F)C(=O)C1=CC=C(CC(=O)[O-])C=C1	REAL300004357273	0	51	0.0	-70.02	398.22	11.07	-58.95
CC[NH+](CC)CCN(CCC(F)(F)F)C(=O)C1=CC=C(C=CC(=O)[O-])C=C1	REAL300004357274	0	52	0.0	-78.11	407.02	11.50	-66.61
CC[NH+](CC)CCN(CCC(F)(F)F)C(=O)C=CC1=CC(C(=O)[O-])=CO1	REAL300004357275	0	49	0.0	-74.06	406.45	10.50	-63.56
CC[NH+](CC)CCN(CCC(F)(F)F)C(=O)COCC1=C(C(=O)[O-])N=CO1	REAL300004357276	0	51	0.0	-80.62	419.17	6.79	-73.83
CC[NH+](CC)CCN(CCC(F)(F)F)C(=O)C=CC1=CC=C(C(=O)[O-])O1	REAL300004357277	0	49	0.0	-75.11	403.66	10.60	-64.51
CC[NH+](CC)CCN(CCC(F)(F)F)C(=O)[C@H]1CC[C@@H](C(=O)[O-])C1	REAL300004357278	0	51	0.0	-75.53	392.75	10.49	-65.04
CC[NH+](CC)CCN(CCC(F)(F)F)C(=O)C1=CC=C(C)C(C(=O)[O-])=C1	REAL300004357279	0	51	0.0	-76.48	390.97	10.69	-65.79
CC[NH+](CC)CCN(CCC(F)(F)F)C(=O)C1=CN=CC(C(=O)[O-])=C1	REAL300004357280	0	47	0.0	-71.71	374.36	8.62	-63.09
CC[NH+](CC)CCN(CCC(F)(F)F)C(=O)C1=CC(C(=O)[O-])=CN=C1C	REAL300004357281	0	50	0.0	-70.74	397.77	9.29	-61.45
CC[NH+](CC)CCN(CCC(F)(F)F)C(=O)CN1C=CC(C(=O)[O-])=N1	REAL300004357282	0	48	0.0	-86.70	388.12	8.87	-77.83
CC[NH+](CC)CCN(CCC(F)(F)F)C(=O)CCCN1C=CC(C(=O)[O-])=N1	REAL300004357283	0	54	0.0	-88.19	431.75	10.29	-77.90
CC[NH+](CC)CCN(CCC(F)(F)F)C(=O)[C@H]1CC[C@H]1C(=O)[O-]	REAL300004357284	0	48	0.0	-60.76	362.57	9.31	-51.45
CC[NH+](CC)CCN(CCC(F)(F)F)C(=O)[C@H]1CC[C@@H](CCC(=O)[O-])O1	REAL300004357285	0	55	0.0	-77.84	422.23	10.64	-67.20
CC[NH+](CC)CCN(CCC(F)(F)F)C(=O)CC[C@@H]1C[C@H](C(=O)[O-])CO1	REAL300004357286	0	55	0.0	-70.13	429.05	9.82	-60.31
CC[NH+](CC)CCN(CCC(F)(F)F)C(=O)[C@H]1CC[C@H]1C(=O)[O-]	REAL300004357287	0	48	0.0	-60.76	362.57	9.31	-51.45
CC[NH+](CC)CCN(CCC(F)(F)F)C(=O)[C@H]1C[C@H]1C(=O)[O-]	REAL300004357288	0	45	0.0	-61.91	356.09	9.62	-52.29
CC[NH+](CC)CCN(CCC(F)(F)F)C(=O)C1=C(C)C=C(C(=O)[O-])O1	REAL300004357289	0	48	0.0	-68.20	379.16	9.80	-58.40
CC[NH+](CC)CCN(CCC(F)(F)F)C(=O)[C@@H]1C2C=CC(CC2)[C@@H]1C(=O)[O-]	REAL300004357290	0	56	0.0	-62.17	409.86	12.30	-49.87
CCC(C(=O)[O-])C(=O)N(CC[NH+](CC)CC)CCC(F)(F)F	REAL300004357291	0	47	0.0	-60.90	359.83	8.84	-52.06
CC[NH+](CC)CCN(CCC(F)(F)F)C(=O)C(C(=O)[O-])C(C)C	REAL300004357292	0	50	0.0	-54.60	382.00	9.72	-44.88
CC[NH+](CC)CCN(CCC(F)(F)F)C(=O)[C@H]1CCCC[C@H]1C(=O)[O-]	REAL300004357293	0	54	0.0	-75.73	397.61	11.52	-64.21
CC[NH+](CC)CCN(CCC(F)(F)F)C(=O)[C@@H]1C[C@H]1C(=O)[O-]	REAL300004357295	0	45	0.0	-70.47	354.65	9.11	-61.36
CC[NH+](CC)CCN(CCC(F)(F)F)C(=O)C1CC2(CC2C(=O)[O-])C1	REAL300004357296	0	52	0.0	-76.18	407.71	11.30	-64.88
CC[NH+](CC)CCN(CCC(F)(F)F)C(=O)[C@H]1C[C@@H](C(=O)[O-])C1	REAL300004357297	0	48	0.0	-70.49	376.68	9.94	-60.55
CC[NH+](CC)CCN(CCC(F)(F)F)C(=O)[C@H]1C[C@]1(C(=O)[O-])C(C)C	REAL300004357298	0	54	0.0	-70.79	413.42	12.04	-58.75
CC[NH+](CC)CCN(CCC(F)(F)F)C(=O)C1=CC(C(=O)[O-])=CC=C1C	REAL300004357299	0	51	0.0	-70.98	405.04	11.20	-59.78
CC[NH+](CC)CCN(CCC(F)(F)F)C(=O)C1CC(C)(C(=O)[O-])C1	REAL300004357300	0	51	0.0	-71.40	395.10	10.37	-61.03
CC[NH+](CC)CCN(CCC(F)(F)F)C(=O)C1=CC(C(=O)[O-])=NN1	REAL300004357301	0	45	0.0	-81.83	353.30	7.33	-74.50
CC[NH+](CC)CCN(CCC(F)(F)F)C(=O)C1=CN=CC(C(=O)[O-])=C1C	REAL300004357302	0	50	0.0	-72.62	395.45	9.42	-63.20
CCCC(C(=O)[O-])C(=O)N(CC[NH+](CC)CC)CCC(F)(F)F	REAL300004357303	0	50	0.0	-49.90	385.17	9.91	-39.99
CC[NH+](CC)CCN(CCC(F)(F)F)C(=O)C1=CC=C(C(=O)[O-])C=C1C	REAL300004357304	0	51	0.0	-78.95	401.48	11.10	-67.85
CC[NH+](CC)CCN(CCC(F)(F)F)C(=O)C1=CC=C(C(=O)[O-])C=C1Cl	REAL300004357305	0	48	0.0	-73.51	388.19	10.67	-62.84
CC[NH+](CC)CCN(CCC(F)(F)F)C(=O)C1CC2(CC(C(=O)[O-])C2)C1	REAL300004357306	0	55	0.0	-75.54	425.88	11.79	-63.75
CC[NH+](CC)CCN(CCC(F)(F)F)C(=O)C1=CC(OC)=CC(C(=O)[O-])=N1	REAL300004357307	0	51	0.0	-60.85	398.12	8.83	-52.02
CC[NH+](CC)CCN(CCC(F)(F)F)C(=O)C1=CC=C(C(=O)[O-])N1C	REAL300004357308	0	49	0.0	-73.30	377.05	9.65	-63.65
CC[NH+](CC)CCN(CCC(F)(F)F)C(=O)C1=CC=C(CCC(=O)[O-])C=C1	REAL300004357309	0	54	0.0	-76.79	419.61	11.88	-64.91
CC[NH+](CC)CCN(CCC(F)(F)F)C(=O)CC1(CC(=O)[O-])CC1	REAL300004357310	0	51	0.0	-66.06	397.53	10.72	-55.34
CC[NH+](CC)CCN(CCC(F)(F)F)C(=O)C1=CSC(C(=O)[O-])=N1	REAL300004357311	0	44	0.0	-60.78	362.00	8.43	-52.35
CC[NH+](CC)CCN(CCC(F)(F)F)C(=O)C(OC)C(=O)[O-]	REAL300004357312	0	45	0.0	-59.02	354.40	8.24	-50.78
CC[NH+](CC)CCN(CCC(F)(F)F)C(=O)[C@@]1(C)C[C@H]1C(=O)[O-]	REAL300004357313	0	48	0.0	-66.68	367.68	10.20	-56.48
CC[NH+](CC)CCN(CCC(F)(F)F)C(=O)C1=C(C)SC(C(=O)[O-])=C1	REAL300004357314	0	48	0.0	-70.56	399.73	10.58	-59.98
CC[NH+](CC)CCN(CCC(F)(F)F)C(=O)CCC1=CC=CN=C1C(=O)[O-]	REAL300004357315	0	53	0.0	-71.10	415.31	10.20	-60.90
CC[NH+](CC)CCN(CCC(F)(F)F)C(=O)C(C)C(=O)[O-]	REAL300004357316	0	44	0.0	-70.28	339.71	9.15	-61.13
CC[NH+](CC)CCN(CCC(F)(F)F)C(=O)/C=C/C1=CC=C(C(=O)[O-])C=C1	REAL300004357317	0	52	0.0	-79.57	417.58	11.99	-67.58
CC[NH+](CC)CCN(CCC(F)(F)F)C(=O)C1=CC2=C(N1)C(C(=O)[O-])=CO2	REAL300004357318	0	49	0.0	-73.20	387.81	9.59	-63.61
CC[NH+](CC)CCN(CCC(F)(F)F)C(=O)C1=CC=CC(C(=O)[O-])=C1C	REAL300004357319	0	51	0.0	-80.41	396.54	11.03	-69.38
CC[NH+](CC)CCN(CCC(F)(F)F)C(=O)C=CC1=CC=C(C(=O)[O-])N=C1	REAL300004357320	0	51	0.0	-80.52	417.72	10.49	-70.03
CC[NH+](CC)CCN(CCC(F)(F)F)C(=O)C1=CC(C(=O)[O-])=CS1	REAL300004357321	0	45	0.0	-86.60	365.59	9.07	-77.53
CC[NH+](CC)CCN(CCC(F)(F)F)C(=O)[C@@H]1[C@H]2CC[C@H](O2)[C@@H]1C(=O)[O-]	REAL300004357322	0	53	0.0	-65.43	396.62	9.22	-56.21
CC[NH+](CC)CCN(CCC(F)(F)F)C(=O)[C@@]1(C(C)C)C[C@H]1C(=O)[O-]	REAL300004357323	0	54	0.0	-49.49	403.73	10.55	-38.94
CC[NH+](CC)CCN(CCC(F)(F)F)C(=O)CC1=CC=C(C(=O)[O-])C=C1C	REAL300004357324	0	54	0.0	-84.70	423.49	11.90	-72.80
CC[NH+](CC)CCN(CCC(F)(F)F)C(=O)CC1=CC(C(=O)[O-])=CS1	REAL300004357325	0	48	0.0	-79.42	402.58	10.84	-68.58
CC[NH+](CC)CCN(CCC(F)(F)F)C(=O)CC1=CC=C(C(=O)[O-])C(F)=C1	REAL300004357326	0	51	0.0	-85.08	415.61	11.73	-73.35
CC[NH+](CC)CCN(CCC(F)(F)F)C(=O)[C@H]1[C@@H](C(=O)[O-])C1(C)C	REAL300004357327	0	51	0.0	-61.55	388.13	10.27	-51.28
CN1CC[NH+](CC2(C)CCN(C(=O)C3=CC=C(C(=O)[O-])C=C3)CC2)CC1	REAL300004357328	0	55	0.0	-75.05	399.84	8.79	-66.26
CN1CC[NH+](CC2(C)CCN(C(=O)C3=CC=CC(OCC(=O)[O-])=C3)CC2)CC1	REAL300004357329	0	59	0.0	-68.31	421.80	8.59	-59.72
CN1CC[NH+](CC2(C)CCN(C(=O)C3=CC=CC(C(=O)[O-])=C3)CC2)CC1	REAL300004357330	0	55	0.0	-67.17	390.76	8.31	-58.86
CN1CC[NH+](CC2(C)CCN(C(=O)C3=CC=C(C(=O)[O-])S3)CC2)CC1	REAL300004357331	0	52	0.0	-72.82	383.98	7.46	-65.36
CN1CC[NH+](CC2(C)CCN(C(=O)C3=CC=CC(C(=O)[O-])=N3)CC2)CC1	REAL300004357332	0	54	0.0	-64.34	388.65	7.51	-56.83
CN1CC[NH+](CC2(C)CCN(C(=O)CCC3=CC=C(C(=O)[O-])C=C3)CC2)CC1	REAL300004357333	0	61	0.0	-79.97	439.09	10.25	-69.72
CN1CC[NH+](CC2(C)CCN(C(=O)C3=CC=NC(C(=O)[O-])=C3)CC2)CC1	REAL300004357334	0	54	0.0	-70.14	386.18	6.51	-63.63
CN1CC[NH+](CC2(C)CCN(C(=O)C=CC3=CC=C(C(=O)[O-])C=C3)CC2)CC1	REAL300004357335	0	59	0.0	-79.45	426.80	9.92	-69.53
CN1CC[NH+](CC2(C)CCN(C(=O)C3=CC=C(C(=O)[O-])O3)CC2)CC1	REAL300004357336	0	52	0.0	-66.48	377.22	7.11	-59.37
CN1CC[NH+](CC2(C)CCN(C(=O)CCC3=CC=CC=C3C(=O)[O-])CC2)CC1	REAL300004357337	0	61	0.0	-78.84	430.92	9.97	-68.87
CN1CC[NH+](CC2(C)CCN(C(=O)CC3=CC=CC(C(=O)[O-])=C3)CC2)CC1	REAL300004357338	0	58	0.0	-88.36	414.88	9.26	-79.10
CN1CC[NH+](CC2(C)CCN(C(=O)C3(C(=O)[O-])CC3)CC2)CC1	REAL300004357339	0	52	0.0	-64.74	362.87	6.88	-57.86
CN1CC[NH+](CC2(C)CCN(C(=O)C3(C(=O)[O-])CC3)CC2)CC1	REAL300004357340	0	52	0.0	-64.74	362.87	6.88	-57.86
CN1CC[NH+](CC2(C)CCN(C(=O)C3CCCC(C(=O)[O-])C3)CC2)CC1	REAL300004357341	0	61	0.0	-83.83	414.01	8.58	-75.25
CN1CC[NH+](CC2(C)CCN(C(=O)C3=CC=C(C(=O)[O-])N=C3)CC2)CC1	REAL300004357342	0	54	0.0	-75.87	386.13	6.50	-69.37
CN1CC[NH+](CC2(C)CCN(C(=O)C3=CC=C(C(=O)[O-])C=N3)CC2)CC1	REAL300004357343	0	54	0.0	-66.14	388.56	7.47	-58.67
CN1CC[NH+](CC2(C)CCN(C(=O)CC(C)(C)CC(=O)[O-])CC2)CC1	REAL300004357344	0	60	0.0	-76.88	402.19	8.21	-68.67
CN1CC[NH+](CC2(C)CCN(C(=O)C3=CC=C(C(=O)[O-])C=C3F)CC2)CC1	REAL300004357345	0	55	0.0	-71.01	403.18	8.64	-62.37
CN1CC[NH+](CC2(C)CCN(C(=O)C3=CN=C(C(=O)[O-])C=N3)CC2)CC1	REAL300004357346	0	53	0.0	-67.77	383.31	5.62	-62.15
CN1CC[NH+](CC2(C)CCN(C(=O)[C@H]3CC[C@H](C(=O)[O-])CC3)CC2)CC1	REAL300004357347	0	61	0.0	-74.57	415.84	8.69	-65.88
CN1CC[NH+](CC2(C)CCN(C(=O)C3CCC(C(=O)[O-])CC3)CC2)CC1	REAL300004357348	0	61	0.0	-74.61	414.88	8.68	-65.93
CN1CC[NH+](CC2(C)CCN(C(=O)CC3=CC=C(C(=O)[O-])C=C3)CC2)CC1	REAL300004357349	0	58	0.0	-89.52	417.69	9.45	-80.07
CN1CC[NH+](CC2(C)CCN(C(=O)CN3C=C(C(=O)[O-])N=N3)CC2)CC1	REAL300004357350	0	54	0.0	-91.45	393.22	5.34	-86.11
CC1=NC(C(=O)N2CCC(C)(C[NH+]3CCN(C)CC3)CC2)=CC=C1C(=O)[O-]	REAL300004357351	0	57	0.0	-68.95	408.18	8.12	-60.83
CN1CC[NH+](CC2(C)CCN(C(=O)C3=CC=C(C(=O)[O-])C=C3)CC2)CC1	REAL300004357352	0	55	0.0	-75.05	399.84	8.79	-66.26
CN1CC[NH+](CC2(C)CCN(C(=O)[C@H]3CC[C@@H](C(=O)[O-])C3)CC2)CC1	REAL300004357353	0	58	0.0	-85.71	398.61	8.19	-77.52
CN1CC[NH+](CC2(C)CCN(C(=O)C3=CC=CC(CC(=O)[O-])=C3)CC2)CC1	REAL300004357354	0	58	0.0	-71.27	412.89	9.08	-62.19
CN1CC[NH+](CC2(C)CCN(C(=O)C3=C(CC(=O)[O-])OC=C3)CC2)CC1	REAL300004357355	0	55	0.0	-68.75	393.77	7.40	-61.35
CC1=COC(CC(=O)[O-])=C1C(=O)N1CCC(C)(C[NH+]2CCN(C)CC2)CC1	REAL300004357356	0	58	0.0	-67.31	418.79	8.11	-59.20
CN1CC[NH+](CC2(C)CCN(C(=O)C3=CC(C(=O)[O-])=CC=N3)CC2)CC1	REAL300004357357	0	54	0.0	-76.48	388.01	7.40	-69.08
CN1CC[NH+](CC2(C)CCN(C(=O)C34CC(C(=O)[O-])(C3)C4)CC2)CC1	REAL300004357358	0	56	0.0	-75.49	388.54	7.97	-67.52
CN1CC[NH+](CC2(C)CCN(C(=O)C3(C(=O)[O-])CCC3)CC2)CC1	REAL300004357359	0	55	0.0	-63.27	372.67	7.27	-56.00
CN1CC[NH+](CC2(C)CCN(C(=O)C(C)(C)C(=O)[O-])CC2)CC1	REAL300004357360	0	54	0.0	-83.93	363.10	7.34	-76.59
CN1CC[NH+](CC2(C)CCN(C(=O)CC3CCC(C(=O)[O-])CC3)CC2)CC1	REAL300004357361	0	64	0.0	-67.91	429.51	9.45	-58.46
CN1CC[NH+](CC2(C)CCN(C(=O)C34CCC(C(=O)[O-])(CC3)C4)CC2)CC1	REAL300004357362	0	62	0.0	-86.87	419.46	8.83	-78.04
CN1CC[NH+](CC2(C)CCN(C(=O)C34CCC(C(=O)[O-])(CC3)CC4)CC2)CC1	REAL300004357363	0	65	0.0	-78.69	424.58	8.92	-69.77
CN1CC[NH+](CC2(C)CCN(C(=O)CC(C)(C)CC(=O)[O-])CC2)CC1	REAL300004357364	0	60	0.0	-76.88	402.19	8.21	-68.67
CN1CC[NH+](CC2(C)CCN(C(=O)CCCC(=O)[O-])CC2)CC1	REAL300004357365	0	54	0.0	-81.11	379.84	7.38	-73.73
CC(CC(=O)[O-])CC(=O)N1CCC(C)(C[NH+]2CCN(C)CC2)CC1	REAL300004357366	0	57	0.0	-79.36	392.45	7.84	-71.52
CN1CC[NH+](CC2(C)CCN(C(=O)C3=NOC(C(=O)[O-])=C3)CC2)CC1	REAL300004357367	0	51	0.0	-64.33	370.80	6.52	-57.81
CN1CC[NH+](CC2(C)CCN(C(=O)C3(C(=O)[O-])CCCC3)CC2)CC1	REAL300004357368	0	58	0.0	-67.10	386.22	7.75	-59.35
CC1=C(C(=O)N2CCC(C)(C[NH+]3CCN(C)CC3)CC2)C=C(C(=O)[O-])O1	REAL300004357369	0	55	0.0	-70.61	398.58	7.68	-62.93
CC1=C(C(=O)[O-])OC(C(=O)N2CCC(C)(C[NH+]3CCN(C)CC3)CC2)=C1	REAL300004357370	0	55	0.0	-62.90	394.33	7.60	-55.30
CN1CC[NH+](CC2(C)CCN(C(=O)CN3C=C(C(=O)[O-])C=N3)CC2)CC1	REAL300004357371	0	55	0.0	-87.01	398.10	6.83	-80.18
CN1CC[NH+](CC2(C)CCN(C(=O)C3=CC=C(C=CC(=O)[O-])O3)CC2)CC1	REAL300004357372	0	56	0.0	-65.08	409.55	8.23	-56.85
CN1CC[NH+](CC2(C)CCN(C(=O)C3(C(=O)[O-])CC4(CCC4)C3)CC2)CC1	REAL300004357373	0	62	0.0	-70.76	418.41	8.82	-61.94
CN1CC[NH+](CC2(C)CCN(C(=O)C3=CC=C(OCC(=O)[O-])C=C3)CC2)CC1	REAL300004357374	0	59	0.0	-73.59	423.00	8.58	-65.01
CN1CC[NH+](CC2(C)CCN(C(=O)CCSCC(=O)[O-])CC2)CC1	REAL300004357375	0	55	0.0	-74.29	402.87	7.96	-66.33
CN1CC[NH+](CC2(C)CCN(C(=O)C3=CC=C(C(=O)[O-])C=N3)CC2)CC1	REAL300004357376	0	54	0.0	-66.14	388.56	7.47	-58.67
CN1CC[NH+](CC2(C)CCN(C(=O)COCC(=O)[O-])CC2)CC1	REAL300004357377	0	52	0.0	-83.96	371.97	6.65	-77.31
CN1N=C(C(=O)[O-])C=C1C(=O)N1CCC(C)(C[NH+]2CCN(C)CC2)CC1	REAL300004357378	0	55	0.0	-73.52	390.80	6.08	-67.44
C[C@@H]1C[C@H](C(=O)N2CCC(C)(C[NH+]3CCN(C)CC3)CC2)O[C@H]1C(=O)[O-]	REAL300004357379	0	59	0.0	-86.63	412.19	8.13	-78.50
CN1CC[NH+](CC2(C)CCN(C(=O)C(C)(C)CCC(=O)[O-])CC2)CC1	REAL300004357380	0	60	0.0	-83.29	401.81	7.68	-75.61
CN1CC[NH+](CC2(C)CCN(C(=O)C3=CC=C(CC(=O)[O-])C=C3)CC2)CC1	REAL300004357381	0	58	0.0	-67.31	415.09	9.17	-58.14
CN1CC[NH+](CC2(C)CCN(C(=O)C3=CC=C(C=CC(=O)[O-])C=C3)CC2)CC1	REAL300004357382	0	59	0.0	-79.40	424.29	9.62	-69.78
CN1CC[NH+](CC2(C)CCN(C(=O)C=CC3=CC(C(=O)[O-])=CO3)CC2)CC1	REAL300004357383	0	56	0.0	-78.07	410.83	8.16	-69.91
CN1CC[NH+](CC2(C)CCN(C(=O)C3=CC=CC=C3CCC(=O)[O-])CC2)CC1	REAL300004357384	0	61	0.0	-68.29	428.55	9.72	-58.57
CN1CC[NH+](CC2(C)CCN(C(=O)COCC3=C(C(=O)[O-])N=CO3)CC2)CC1	REAL300004357385	0	58	0.0	-90.51	425.79	4.53	-85.98
CN1CC[NH+](CC2(C)CCN(C(=O)C=CC3=CC=C(C(=O)[O-])O3)CC2)CC1	REAL300004357386	0	56	0.0	-69.58	409.89	8.37	-61.21
CN1CC[NH+](CC2(C)CCN(C(=O)[C@H]3CC[C@@H](C(=O)[O-])C3)CC2)CC1	REAL300004357387	0	58	0.0	-85.71	398.61	8.19	-77.52
CC1=CC=C(C(=O)N2CCC(C)(C[NH+]3CCN(C)CC3)CC2)C=C1C(=O)[O-]	REAL300004357388	0	58	0.0	-84.26	406.62	8.89	-75.37
CN1CC[NH+](CC2(C)CCN(C(=O)C3=CN=CC(C(=O)[O-])=C3)CC2)CC1	REAL300004357389	0	54	0.0	-63.76	385.43	6.48	-57.28
CC1=NC=C(C(=O)[O-])C=C1C(=O)N1CCC(C)(C[NH+]2CCN(C)CC2)CC1	REAL300004357390	0	57	0.0	-66.40	406.42	7.23	-59.17
CN1CC[NH+](CC2(C)CCN(C(=O)CN3C=CC(C(=O)[O-])=N3)CC2)CC1	REAL300004357391	0	55	0.0	-98.13	399.12	6.89	-91.24
CN1CC[NH+](CC2(C)CCN(C(=O)CCCN3C=CC(C(=O)[O-])=N3)CC2)CC1	REAL300004357392	0	61	0.0	-98.15	442.71	8.30	-89.85
CN1CC[NH+](CC2(C)CCN(C(=O)[C@H]3CC[C@H]3C(=O)[O-])CC2)CC1	REAL300004357393	0	55	0.0	-91.49	378.98	8.80	-82.69
CN1CC[NH+](CC2(C)CCN(C(=O)[C@H]3CC[C@@H](CCC(=O)[O-])O3)CC2)CC1	REAL300004357394	0	62	0.0	-88.31	433.60	8.53	-79.78
CN1CC[NH+](CC2(C)CCN(C(=O)CC[C@@H]3C[C@H](C(=O)[O-])CO3)CC2)CC1	REAL300004357395	0	62	0.0	-76.60	435.25	7.58	-69.02
CN1CC[NH+](CC2(C)CCN(C(=O)[C@H]3CC[C@H]3C(=O)[O-])CC2)CC1	REAL300004357396	0	55	0.0	-91.49	378.98	8.80	-82.69
CN1CC[NH+](CC2(C)CCN(C(=O)[C@H]3C[C@H]3C(=O)[O-])CC2)CC1	REAL300004357397	0	52	0.0	-80.88	366.73	7.20	-73.68
CC1=C(C(=O)N2CCC(C)(C[NH+]3CCN(C)CC3)CC2)OC(C(=O)[O-])=C1	REAL300004357398	0	55	0.0	-62.92	394.32	7.71	-55.21
CN1CC[NH+](CC2(C)CCN(C(=O)[C@@H]3C4C=CC(CC4)[C@@H]3C(=O)[O-])CC2)CC1	REAL300004357399	0	63	0.0	-75.14	421.54	9.65	-65.49
CCC(C(=O)[O-])C(=O)N1CCC(C)(C[NH+]2CCN(C)CC2)CC1	REAL300004357400	0	54	0.0	-64.37	370.36	7.07	-57.30
CC(C)C(C(=O)[O-])C(=O)N1CCC(C)(C[NH+]2CCN(C)CC2)CC1	REAL300004357401	0	57	0.0	-64.76	387.99	7.53	-57.23
CN1CC[NH+](CC2(C)CCN(C(=O)[C@H]3CCCC[C@H]3C(=O)[O-])CC2)CC1	REAL300004357402	0	61	0.0	-74.74	405.04	9.18	-65.56
CN1CC[NH+](CC2(C)CCN(C(=O)[C@@H]3C[C@H]3C(=O)[O-])CC2)CC1	REAL300004357404	0	52	0.0	-75.00	369.18	7.25	-67.75
CN1CC[NH+](CC2(C)CCN(C(=O)C3(C(=O)[O-])CC3C3=CC=CC=C3)CC2)CC1	REAL300004357405	0	62	0.0	-71.32	434.49	10.24	-61.08
CN1CC[NH+](CC2(C)CCN(C(=O)C3CC4(CC4C(=O)[O-])C3)CC2)CC1	REAL300004357406	0	59	0.0	-84.85	416.41	9.10	-75.75
CN1CC[NH+](CC2(C)CCN(C(=O)[C@H]3C[C@@H](C(=O)[O-])C3)CC2)CC1	REAL300004357407	0	55	0.0	-82.58	385.08	7.73	-74.85
CC(C)[C@@]1(C(=O)[O-])C[C@@H]1C(=O)N1CCC(C)(C[NH+]2CCN(C)CC2)CC1	REAL300004357408	0	61	0.0	-87.12	419.81	9.70	-77.42
CC1=CC=C(C(=O)[O-])C=C1C(=O)N1CCC(C)(C[NH+]2CCN(C)CC2)CC1	REAL300004357409	0	58	0.0	-70.03	411.19	9.04	-60.99
CN1CC[NH+](CC2(C)CCN(C(=O)C3CC(C)(C(=O)[O-])C3)CC2)CC1	REAL300004357410	0	58	0.0	-68.53	399.49	8.06	-60.47
CN1CC[NH+](CC2(C)CCN(C(=O)C3=C(C(=O)[O-])SC=C3)CC2)CC1	REAL300004357411	0	52	0.0	-74.53	381.30	8.27	-66.26
CN1CC[NH+](CC2(C)CCN(C(=O)C3=CC(C(=O)[O-])=NN3)CC2)CC1	REAL300004357412	0	52	0.0	-77.56	374.24	5.24	-72.32
CC1=C(C(=O)[O-])C=NC=C1C(=O)N1CCC(C)(C[NH+]2CCN(C)CC2)CC1	REAL300004357413	0	57	0.0	-71.53	401.26	7.08	-64.45
CCCC(C(=O)[O-])C(=O)N1CCC(C)(C[NH+]2CCN(C)CC2)CC1	REAL300004357414	0	57	0.0	-58.43	394.82	7.78	-50.65
CC1=CC(C(=O)[O-])=CC=C1C(=O)N1CCC(C)(C[NH+]2CCN(C)CC2)CC1	REAL300004357415	0	58	0.0	-73.76	411.15	9.07	-64.69
CN1CC[NH+](CC2(C)CCN(C(=O)C3=CC=C(C(=O)[O-])C=C3Cl)CC2)CC1	REAL300004357416	0	55	0.0	-71.96	411.67	9.01	-62.95
CN1CC[NH+](CC2(C)CCN(C(=O)C3CC4(CC(C(=O)[O-])C4)C3)CC2)CC1	REAL300004357417	0	62	0.0	-79.26	431.38	9.51	-69.75
COC1=CC(C(=O)[O-])=NC(C(=O)N2CCC(C)(C[NH+]3CCN(C)CC3)CC2)=C1	REAL300004357418	0	58	0.0	-60.24	418.23	6.75	-53.49
CN1C(C(=O)[O-])=CC=C1C(=O)N1CCC(C)(C[NH+]2CCN(C)CC2)CC1	REAL300004357419	0	56	0.0	-73.41	392.80	7.52	-65.89
CN1CC[NH+](CC2(C)CCN(C(=O)C3(C(=O)[O-])CC=CC3)CC2)CC1	REAL300004357420	0	56	0.0	-66.72	379.13	7.68	-59.04
CN1CC[NH+](CC2(C)CCN(C(=O)C3=CC=C(CCC(=O)[O-])C=C3)CC2)CC1	REAL300004357421	0	61	0.0	-72.94	436.49	9.98	-62.96
CC1=NNC(C(=O)N2CCC(C)(C[NH+]3CCN(C)CC3)CC2)=C1C(=O)[O-]	REAL300004357422	0	55	0.0	-70.50	395.06	5.46	-65.04
CC1=C(C(=O)[O-])C(C(=O)N2CCC(C)(C[NH+]3CCN(C)CC3)CC2)=NN1	REAL300004357422	1	55	0.0	-81.99	388.01	6.90	-75.09
CN1CC[NH+](CC2(C)CCN(C(=O)CC3(CC(=O)[O-])CC3)CC2)CC1	REAL300004357423	0	58	0.0	-72.38	406.35	8.48	-63.90
CN1CC[NH+](CC2(C)CCN(C(=O)C3CC4(C3)C(C(=O)[O-])C4(F)F)CC2)CC1	REAL300004357424	0	59	0.0	-68.78	424.36	9.14	-59.64
CN1CC[NH+](CC2(C)CCN(C(=O)C3=CSC(C(=O)[O-])=N3)CC2)CC1	REAL300004357425	0	51	0.0	-55.04	379.59	6.31	-48.73
COC(C(=O)[O-])C(=O)N1CCC(C)(C[NH+]2CCN(C)CC2)CC1	REAL300004357426	0	52	0.0	-71.63	365.40	6.08	-65.55
CN1CC[NH+](CC2(C)CCN(C(=O)[C@@]3(C)C[C@H]3C(=O)[O-])CC2)CC1	REAL300004357427	0	55	0.0	-59.06	379.97	7.24	-51.82
CC1=C(C(=O)N2CCC(C)(C[NH+]3CCN(C)CC3)CC2)C=C(C(=O)[O-])S1	REAL300004357428	0	55	0.0	-68.67	404.03	8.26	-60.41
CC1=C(C(=O)[O-])C=CC(F)=C1C(=O)N1CCC(C)(C[NH+]2CCN(C)CC2)CC1	REAL300004357429	0	58	0.0	-71.27	419.96	9.10	-62.17
CN1CC[NH+](CC2(C)CCN(C(=O)CCC3=CC=CN=C3C(=O)[O-])CC2)CC1	REAL300004357430	0	60	0.0	-82.21	426.41	8.21	-74.00
CN1CC[NH+](CC2(C)CCN(C(=O)C34CC(C(=O)[O-])(C3)CO4)CC2)CC1	REAL300004357431	0	57	0.0	-70.98	401.39	6.55	-64.43
CC(C(=O)[O-])C(=O)N1CCC(C)(C[NH+]2CCN(C)CC2)CC1	REAL300004357432	0	51	0.0	-62.74	353.91	6.22	-56.52
CN1CC[NH+](CC2(C)CCN(C(=O)/C=C/C3=CC=C(C(=O)[O-])C=C3)CC2)CC1	REAL300004357433	0	59	0.0	-80.01	426.73	9.92	-70.09
CC1CC1(C(=O)[O-])C(=O)N1CCC(C)(C[NH+]2CCN(C)CC2)CC1	REAL300004357434	0	55	0.0	-67.43	382.75	7.53	-59.90
CN1CC[NH+](CC2(C)CCN(C(=O)C3(C(=O)[O-])CC4(CCC4)C3)CC2)CC1	REAL300004357435	0	62	0.0	-70.76	418.41	8.82	-61.94
CN1N=CC(C(=O)[O-])=C1C(=O)N1CCC(C)(C[NH+]2CCN(C)CC2)CC1	REAL300004357436	0	55	0.0	-64.13	400.39	6.07	-58.06
CN1CC[NH+](CC2(C)CCN(C(=O)C3=CC4=C(N3)C(C(=O)[O-])=CO4)CC2)CC1	REAL300004357437	0	56	0.0	-66.93	405.77	7.05	-59.88
CC1=C(C(=O)[O-])C=CC=C1C(=O)N1CCC(C)(C[NH+]2CCN(C)CC2)CC1	REAL300004357438	0	58	0.0	-74.89	403.19	8.78	-66.11
CN1CC[NH+](CC2(C)CCN(C(=O)C=CC3=CC=C(C(=O)[O-])N=C3)CC2)CC1	REAL300004357439	0	58	0.0	-80.39	422.57	8.14	-72.25
C=C1CCC1(C(=O)[O-])C(=O)N1CCC(C)(C[NH+]2CCN(C)CC2)CC1	REAL300004357440	0	56	0.0	-61.08	388.33	7.71	-53.37
CN1CC[NH+](CC2(C)CCN(C(=O)C3=CC(C(=O)[O-])=CS3)CC2)CC1	REAL300004357441	0	52	0.0	-84.96	383.84	7.38	-77.58
CN1CC[NH+](CC2(C)CCN(C(=O)[C@@H]3[C@H]4CC[C@H](O4)[C@@H]3C(=O)[O-])CC2)CC1	REAL300004357442	0	60	0.0	-82.53	412.64	6.82	-75.71
CC(C)[C@]1(C(=O)N2CCC(C)(C[NH+]3CCN(C)CC3)CC2)C[C@H]1C(=O)[O-]	REAL300004357443	0	61	0.0	-88.37	405.97	9.01	-79.36
CC1=CC(C(=O)[O-])=CC=C1CC(=O)N1CCC(C)(C[NH+]2CCN(C)CC2)CC1	REAL300004357444	0	61	0.0	-90.77	434.40	9.91	-80.86
CN1CC[NH+](CC2(C)CCN(C(=O)CC3=CC(C(=O)[O-])=CS3)CC2)CC1	REAL300004357445	0	55	0.0	-88.05	409.24	8.58	-79.47
CN1CC[NH+](CC2(C)CCN(C(=O)CC3=CC=C(C(=O)[O-])C(F)=C3)CC2)CC1	REAL300004357446	0	58	0.0	-92.00	422.25	9.48	-82.52
CN1CC[NH+](CC2(C)CCN(C(=O)[C@H]3[C@@H](C(=O)[O-])C3(C)C)CC2)CC1	REAL300004357447	0	58	0.0	-73.87	395.94	8.51	-65.36
CN1CC[NH+](CC2(C)CCN(C(=O)C34CCC(C(=O)[O-])(CC3)CC4)CC2)CC1	REAL300004357448	0	65	0.0	-78.69	424.58	8.92	-69.77
CC1=CC=C(NC(=O)C2=CC=C(C(=O)[O-])C=C2)C=C1N1CCC([NH+](C)C)C1	REAL300004357463	0	52	0.0	-75.69	404.48	10.01	-65.68
CC1=CC=C(NC(=O)C2=CC=CC(OCC(=O)[O-])=C2)C=C1N1CCC([NH+](C)C)C1	REAL300004357464	0	56	0.0	-87.89	435.87	10.26	-77.63
CC1=CC=C(NC(=O)C2=CC=CC(C(=O)[O-])=C2)C=C1N1CCC([NH+](C)C)C1	REAL300004357465	0	52	0.0	-91.02	404.52	10.00	-81.02
CC1=CC=C(NC(=O)C2=CC=C(C(=O)[O-])S2)C=C1N1CCC([NH+](C)C)C1	REAL300004357466	0	49	0.0	-68.32	398.79	9.17	-59.15
CC1=CC=C(NC(=O)C2=CC=CC(C(=O)[O-])=N2)C=C1N1CCC([NH+](C)C)C1	REAL300004357467	0	51	0.0	-64.98	402.88	8.27	-56.71
CC1=CC=C(NC(=O)CCC2=CC=C(C(=O)[O-])C=C2)C=C1N1CCC([NH+](C)C)C1	REAL300004357468	0	58	0.0	-83.08	450.85	11.48	-71.60
CC1=CC=C(NC(=O)C2=CC=NC(C(=O)[O-])=C2)C=C1N1CCC([NH+](C)C)C1	REAL300004357469	0	51	0.0	-92.41	400.87	8.22	-84.19
CC1=CC=C(NC(=O)C=CC2=CC=C(C(=O)[O-])C=C2)C=C1N1CCC([NH+](C)C)C1	REAL300004357470	0	56	0.0	-82.56	439.28	11.18	-71.38
CC1=CC=C(NC(=O)C2=CC=C(C(=O)[O-])O2)C=C1N1CCC([NH+](C)C)C1	REAL300004357471	0	49	0.0	-64.47	391.19	8.39	-56.08
CC1=CC=C(NC(=O)CCC2=CC=CC=C2C(=O)[O-])C=C1N1CCC([NH+](C)C)C1	REAL300004357472	0	58	0.0	-75.01	441.85	11.22	-63.79
CC1=CC=C(NC(=O)CC2=CC=CC(C(=O)[O-])=C2)C=C1N1CCC([NH+](C)C)C1	REAL300004357473	0	55	0.0	-84.87	429.17	10.67	-74.20
CC1=CC=C(NC(=O)C2(C(=O)[O-])CC2)C=C1N1CCC([NH+](C)C)C1	REAL300004357474	0	49	0.0	-63.88	377.62	8.52	-55.36
CC1=CC=C(NC(=O)C2(C(=O)[O-])CC2)C=C1N1CCC([NH+](C)C)C1	REAL300004357475	0	49	0.0	-63.88	377.62	8.52	-55.36
CC1=CC=C(NC(=O)C2CCCC(C(=O)[O-])C2)C=C1N1CCC([NH+](C)C)C1	REAL300004357476	0	58	0.0	-91.92	424.66	10.07	-81.85
CC1=CC=C(NC(=O)C2=CC=C(C(=O)[O-])N=C2)C=C1N1CCC([NH+](C)C)C1	REAL300004357477	0	51	0.0	-76.48	400.40	8.22	-68.26
CC1=CC=C(NC(=O)C2=CC=C(C(=O)[O-])C=N2)C=C1N1CCC([NH+](C)C)C1	REAL300004357478	0	51	0.0	-66.07	401.89	8.27	-57.80
CC1=CC=C(NC(=O)CC(C)(C)CC(=O)[O-])C=C1N1CCC([NH+](C)C)C1	REAL300004357479	0	57	0.0	-79.45	413.94	9.42	-70.03
CC1=CC=C(NC(=O)C2=CC=C(C(=O)[O-])C=C2F)C=C1N1CCC([NH+](C)C)C1	REAL300004357480	0	52	0.0	-78.56	409.31	10.05	-68.51
CC1=CC=C(NC(=O)C2=CN=C(C(=O)[O-])C=N2)C=C1N1CCC([NH+](C)C)C1	REAL300004357481	0	50	0.0	-68.77	397.74	6.40	-62.37
CC1=CC=C(NC(=O)[C@H]2CC[C@H](C(=O)[O-])CC2)C=C1N1CCC([NH+](C)C)C1	REAL300004357482	0	58	0.0	-77.33	429.38	10.19	-67.14
CC1=CC=C(NC(=O)C2CCC(C(=O)[O-])CC2)C=C1N1CCC([NH+](C)C)C1	REAL300004357483	0	58	0.0	-78.39	430.43	10.23	-68.16
CC1=CC=C(NC(=O)CC2=CC=C(C(=O)[O-])C=C2)C=C1N1CCC([NH+](C)C)C1	REAL300004357484	0	55	0.0	-92.54	429.45	10.67	-81.87
CC1=CC=C(NC(=O)CN2C=C(C(=O)[O-])N=N2)C=C1N1CCC([NH+](C)C)C1	REAL300004357485	0	51	0.0	-94.84	406.31	6.67	-88.17
CC1=CC=C(NC(=O)C2=CC=C(C(=O)[O-])C(C)=N2)C=C1N1CCC([NH+](C)C)C1	REAL300004357486	0	54	0.0	-66.75	418.49	8.78	-57.97
CC1=CC=C(NC(=O)C2=CC=C(C(=O)[O-])C=C2)C=C1N1CCC([NH+](C)C)C1	REAL300004357487	0	52	0.0	-75.69	404.48	10.01	-65.68
CC1=CC=C(NC(=O)[C@H]2CC[C@@H](C(=O)[O-])C2)C=C1N1CCC([NH+](C)C)C1	REAL300004357488	0	55	0.0	-83.64	412.37	9.56	-74.08
CC1=CC=C(NC(=O)C2=CC=CC(CC(=O)[O-])=C2)C=C1N1CCC([NH+](C)C)C1	REAL300004357489	0	55	0.0	-85.68	426.97	10.75	-74.93
CC1=CC=C(NC(=O)C2=C(CC(=O)[O-])OC=C2)C=C1N1CCC([NH+](C)C)C1	REAL300004357490	0	52	0.0	-88.06	407.25	8.91	-79.15
CC1=COC(CC(=O)[O-])=C1C(=O)NC1=CC=C(C)C(N2CCC([NH+](C)C)C2)=C1	REAL300004357491	0	55	0.0	-81.38	434.06	9.53	-71.85
CC1=CC=C(NC(=O)C2=CC(C(=O)[O-])=CC=N2)C=C1N1CCC([NH+](C)C)C1	REAL300004357492	0	51	0.0	-76.12	402.36	8.28	-67.84
CC1=CC=C(NC(=O)C23CC(C(=O)[O-])(C2)C3)C=C1N1CCC([NH+](C)C)C1	REAL300004357493	0	53	0.0	-75.59	407.96	9.58	-66.01
CC1=CC=C(NC(=O)C2(C(=O)[O-])CCC2)C=C1N1CCC([NH+](C)C)C1	REAL300004357494	0	52	0.0	-56.39	391.49	9.05	-47.34
CC1=CC=C(NC(=O)C(C)(C)C(=O)[O-])C=C1N1CCC([NH+](C)C)C1	REAL300004357495	0	51	0.0	-85.21	384.58	9.12	-76.09
CC1=CC=C(NC(=O)CC2CCC(C(=O)[O-])CC2)C=C1N1CCC([NH+](C)C)C1	REAL300004357496	0	61	0.0	-87.07	449.59	10.92	-76.15
CC1=CC=C(NC(=O)C23CCC(C(=O)[O-])(CC2)C3)C=C1N1CCC([NH+](C)C)C1	REAL300004357497	0	59	0.0	-85.58	438.37	10.39	-75.19
CC1=CC=C(NC(=O)C23CCC(C(=O)[O-])(CC2)CC3)C=C1N1CCC([NH+](C)C)C1	REAL300004357498	0	62	0.0	-79.11	448.39	10.87	-68.24
CC1=CC=C(NC(=O)CC(C)(C)CC(=O)[O-])C=C1N1CCC([NH+](C)C)C1	REAL300004357499	0	57	0.0	-79.45	413.94	9.42	-70.03
CC1=CC=C(NC(=O)CCCC(=O)[O-])C=C1N1CCC([NH+](C)C)C1	REAL300004357500	0	51	0.0	-83.66	391.59	8.59	-75.07
CC1=CC=C(NC(=O)CC(C)CC(=O)[O-])C=C1N1CCC([NH+](C)C)C1	REAL300004357501	0	54	0.0	-81.95	404.19	9.04	-72.91
CC1=CC=C(NC(=O)C2=NOC(C(=O)[O-])=C2)C=C1N1CCC([NH+](C)C)C1	REAL300004357502	0	48	0.0	-65.24	385.63	7.56	-57.68
CC1=CC=C(NC(=O)C2(C(=O)[O-])CCCC2)C=C1N1CCC([NH+](C)C)C1	REAL300004357503	0	55	0.0	-70.22	408.97	9.59	-60.63
CC1=C(C(=O)NC2=CC=C(C)C(N3CCC([NH+](C)C)C3)=C2)C=C(C(=O)[O-])O1	REAL300004357504	0	52	0.0	-69.27	407.91	9.15	-60.12
CC1=C(C(=O)[O-])OC(C(=O)NC2=CC=C(C)C(N3CCC([NH+](C)C)C3)=C2)=C1	REAL300004357505	0	52	0.0	-64.32	408.83	8.98	-55.34
CC1=CC=C(NC(=O)CN2C=C(C(=O)[O-])C=N2)C=C1N1CCC([NH+](C)C)C1	REAL300004357506	0	52	0.0	-88.00	411.51	8.14	-79.86
CC1=CC=C(NC(=O)C2=CC=C(C=CC(=O)[O-])O2)C=C1N1CCC([NH+](C)C)C1	REAL300004357507	0	53	0.0	-66.72	424.03	9.59	-57.13
CC1=CC=C(NC(=O)C2(C(=O)[O-])CC3(CCC3)C2)C=C1N1CCC([NH+](C)C)C1	REAL300004357508	0	59	0.0	-66.67	436.17	10.66	-56.01
CC1=CC=C(NC(=O)C2=CC=C(OCC(=O)[O-])C=C2)C=C1N1CCC([NH+](C)C)C1	REAL300004357509	0	56	0.0	-76.70	435.50	10.28	-66.42
CC1=CC=C(NC(=O)CCSCC(=O)[O-])C=C1N1CCC([NH+](C)C)C1	REAL300004357510	0	52	0.0	-77.05	414.62	9.18	-67.87
CC1=CC=C(NC(=O)C2=CC=C(C(=O)[O-])C=N2)C=C1N1CCC([NH+](C)C)C1	REAL300004357511	0	51	0.0	-66.07	401.89	8.27	-57.80
CC1=CC=C(NC(=O)COCC(=O)[O-])C=C1N1CCC([NH+](C)C)C1	REAL300004357512	0	49	0.0	-86.27	383.71	7.77	-78.50
CC1=CC=C(NC(=O)C2=CC(C(=O)[O-])=NN2C)C=C1N1CCC([NH+](C)C)C1	REAL300004357513	0	52	0.0	-87.74	405.36	7.84	-79.90
CC1=CC=C(NC(=O)[C@H]2C[C@@H](C)[C@H](C(=O)[O-])O2)C=C1N1CCC([NH+](C)C)C1	REAL300004357514	0	56	0.0	-84.93	426.40	9.42	-75.51
CC1=CC=C(NC(=O)C(C)(C)CCC(=O)[O-])C=C1N1CCC([NH+](C)C)C1	REAL300004357515	0	57	0.0	-85.78	422.79	9.53	-76.25
CC1=CC=C(NC(=O)C2=CC=C(CC(=O)[O-])C=C2)C=C1N1CCC([NH+](C)C)C1	REAL300004357516	0	55	0.0	-76.68	426.67	10.77	-65.91
CC1=CC=C(NC(=O)C2=CC=C(C=CC(=O)[O-])C=C2)C=C1N1CCC([NH+](C)C)C1	REAL300004357517	0	56	0.0	-81.03	436.57	11.29	-69.74
CC1=CC=C(NC(=O)C=CC2=CC(C(=O)[O-])=CO2)C=C1N1CCC([NH+](C)C)C1	REAL300004357518	0	53	0.0	-79.57	423.83	9.45	-70.12
CC1=CC=C(NC(=O)C2=CC=CC=C2CCC(=O)[O-])C=C1N1CCC([NH+](C)C)C1	REAL300004357519	0	58	0.0	-92.30	439.72	11.55	-80.75
CC1=CC=C(NC(=O)C=CC2=CC=C(C(=O)[O-])O2)C=C1N1CCC([NH+](C)C)C1	REAL300004357520	0	53	0.0	-73.63	425.36	9.80	-63.83
CC1=CC=C(NC(=O)[C@H]2CC[C@@H](C(=O)[O-])C2)C=C1N1CCC([NH+](C)C)C1	REAL300004357521	0	55	0.0	-83.64	412.37	9.56	-74.08
CC1=CC=C(C(=O)NC2=CC=C(C)C(N3CCC([NH+](C)C)C3)=C2)C=C1C(=O)[O-]	REAL300004357522	0	55	0.0	-90.71	420.59	10.54	-80.17
CC1=CC=C(NC(=O)C2=CN=CC(C(=O)[O-])=C2)C=C1N1CCC([NH+](C)C)C1	REAL300004357523	0	51	0.0	-81.57	399.95	8.18	-73.39
CC1=CC=C(NC(=O)C2=CC(C(=O)[O-])=CN=C2C)C=C1N1CCC([NH+](C)C)C1	REAL300004357524	0	54	0.0	-61.84	415.77	8.86	-52.98
CC1=CC=C(NC(=O)CN2C=CC(C(=O)[O-])=N2)C=C1N1CCC([NH+](C)C)C1	REAL300004357525	0	52	0.0	-102.16	410.57	8.17	-93.99
CC1=CC=C(NC(=O)CCCN2C=CC(C(=O)[O-])=N2)C=C1N1CCC([NH+](C)C)C1	REAL300004357526	0	58	0.0	-101.57	454.45	9.53	-92.04
CC1=CC=C(NC(=O)[C@H]2CC[C@H]2C(=O)[O-])C=C1N1CCC([NH+](C)C)C1	REAL300004357527	0	52	0.0	-87.81	391.21	8.94	-78.87
CC1=CC=C(NC(=O)[C@H]2CC[C@@H](CCC(=O)[O-])O2)C=C1N1CCC([NH+](C)C)C1	REAL300004357528	0	59	0.0	-90.38	448.53	9.82	-80.56
CC1=CC=C(NC(=O)CC[C@@H]2C[C@H](C(=O)[O-])CO2)C=C1N1CCC([NH+](C)C)C1	REAL300004357529	0	59	0.0	-81.01	447.60	8.78	-72.23
CC1=CC=C(NC(=O)[C@H]2CC[C@H]2C(=O)[O-])C=C1N1CCC([NH+](C)C)C1	REAL300004357530	0	52	0.0	-87.81	391.21	8.94	-78.87
CC1=CC=C(NC(=O)[C@H]2C[C@H]2C(=O)[O-])C=C1N1CCC([NH+](C)C)C1	REAL300004357531	0	49	0.0	-80.27	379.22	8.44	-71.83
CC1=C(C(=O)NC2=CC=C(C)C(N3CCC([NH+](C)C)C3)=C2)OC(C(=O)[O-])=C1	REAL300004357532	0	52	0.0	-63.95	408.71	9.08	-54.87
CC1=CC=C(NC(=O)[C@@H]2C3C=CC(CC3)[C@@H]2C(=O)[O-])C=C1N1CCC([NH+](C)C)C1	REAL300004357533	0	60	0.0	-78.53	433.11	10.87	-67.66
CCC(C(=O)[O-])C(=O)NC1=CC=C(C)C(N2CCC([NH+](C)C)C2)=C1	REAL300004357534	0	51	0.0	-66.46	389.18	8.43	-58.03
CC1=CC=C(NC(=O)C(C(=O)[O-])C(C)C)C=C1N1CCC([NH+](C)C)C1	REAL300004357535	0	54	0.0	-68.59	405.75	9.01	-59.58
CC1=CC=C(NC(=O)[C@H]2CCCC[C@H]2C(=O)[O-])C=C1N1CCC([NH+](C)C)C1	REAL300004357536	0	58	0.0	-90.80	420.58	10.45	-80.35
CC1=CC=C(NC(=O)CN2CCCC(C(=O)[O-])C2)C=C1N1CCC([NH+](C)C)C1	REAL300004357537	1	60	0.0	-77.32	443.68	8.04	-69.28
CC1=CC=C(NC(=O)[C@@H]2C[C@H]2C(=O)[O-])C=C1N1CCC([NH+](C)C)C1	REAL300004357538	0	49	0.0	-76.41	380.27	8.53	-67.88
CC1=CC=C(NC(=O)C2CC3(CC3C(=O)[O-])C2)C=C1N1CCC([NH+](C)C)C1	REAL300004357539	0	56	0.0	-68.18	427.18	10.35	-57.83
CC1=CC=C(NC(=O)[C@H]2C[C@@H](C(=O)[O-])C2)C=C1N1CCC([NH+](C)C)C1	REAL300004357540	0	52	0.0	-84.82	396.88	8.99	-75.83
CC1=CC=C(NC(=O)[C@H]2C[C@]2(C(=O)[O-])C(C)C)C=C1N1CCC([NH+](C)C)C1	REAL300004357541	0	58	0.0	-94.66	431.70	11.04	-83.62
CC1=CC=C(C(=O)[O-])C=C1C(=O)NC1=CC=C(C)C(N2CCC([NH+](C)C)C2)=C1	REAL300004357542	0	55	0.0	-64.29	420.53	10.67	-53.62
CC1=CC=C(NC(=O)C2CC(C)(C(=O)[O-])C2)C=C1N1CCC([NH+](C)C)C1	REAL300004357543	0	55	0.0	-69.82	413.95	9.40	-60.42
CC1=CC=C(NC(=O)C2=C(C(=O)[O-])SC=C2)C=C1N1CCC([NH+](C)C)C1	REAL300004357544	0	49	0.0	-91.72	391.30	9.86	-81.86
CC1=CC=C(NC(=O)C2=CC(C(=O)[O-])=NN2)C=C1N1CCC([NH+](C)C)C1	REAL300004357545	0	49	0.0	-82.17	388.65	6.41	-75.76
CC1=CC=C(NC(=O)C2=NNC(C(=O)[O-])=C2)C=C1N1CCC([NH+](C)C)C1	REAL300004357545	1	49	0.0	-68.34	389.85	6.35	-61.99
CC1=CC=C(NC(=O)C2=CN=CC(C(=O)[O-])=C2C)C=C1N1CCC([NH+](C)C)C1	REAL300004357546	0	54	0.0	-75.74	410.15	8.77	-66.97
CCCC(C(=O)[O-])C(=O)NC1=CC=C(C)C(N2CCC([NH+](C)C)C2)=C1	REAL300004357547	0	54	0.0	-66.73	410.68	9.21	-57.52
CC1=CC=C(NC(=O)C2=CC=C(C(=O)[O-])C=C2C)C=C1N1CCC([NH+](C)C)C1	REAL300004357548	0	55	0.0	-76.92	420.31	10.68	-66.24
CC1=CC=C(NC(=O)C2CC3(CC(C(=O)[O-])C3)C2)C=C1N1CCC([NH+](C)C)C1	REAL300004357549	0	59	0.0	-79.71	445.70	10.85	-68.86
COC1=CC(C(=O)[O-])=NC(C(=O)NC2=CC=C(C)C(N3CCC([NH+](C)C)C3)=C2)=C1	REAL300004357550	0	55	0.0	-62.05	432.62	7.59	-54.46
CC1=CC=C(NC(=O)C2=CC=C(C(=O)[O-])N2C)C=C1N1CCC([NH+](C)C)C1	REAL300004357551	0	53	0.0	-68.91	405.52	9.43	-59.48
CC1=CC=C(NC(=O)C2(C(=O)[O-])CC=CC2)C=C1N1CCC([NH+](C)C)C1	REAL300004357552	0	53	0.0	-62.18	401.20	9.48	-52.70
CC1=CC=C(NC(=O)C2=CC=C(CCC(=O)[O-])C=C2)C=C1N1CCC([NH+](C)C)C1	REAL300004357553	0	58	0.0	-78.06	448.07	11.58	-66.48
CC1=C(C(=O)[O-])C(C(=O)NC2=CC=C(C)C(N3CCC([NH+](C)C)C3)=C2)=NN1	REAL300004357554	0	52	0.0	-83.86	402.65	7.84	-76.02
CC1=CC=C(NC(=O)CC2(CC(=O)[O-])CC2)C=C1N1CCC([NH+](C)C)C1	REAL300004357555	0	55	0.0	-72.67	415.83	9.75	-62.92
CC1=CC=C(NC(=O)C2=CSC(C(=O)[O-])=N2)C=C1N1CCC([NH+](C)C)C1	REAL300004357556	0	48	0.0	-61.46	394.15	7.15	-54.31
COC(C(=O)[O-])C(=O)NC1=CC=C(C)C(N2CCC([NH+](C)C)C2)=C1	REAL300004357557	0	49	0.0	-67.80	379.68	7.62	-60.18
CC1=CC=C(NC(=O)[C@@]2(C)C[C@H]2C(=O)[O-])C=C1N1CCC([NH+](C)C)C1	REAL300004357558	0	52	0.0	-66.40	388.62	8.21	-58.19
CC1=C(C(=O)NC2=CC=C(C)C(N3CCC([NH+](C)C)C3)=C2)C=C(C(=O)[O-])S1	REAL300004357559	0	52	0.0	-65.51	413.77	9.85	-55.66
CC1=CC=C(NC(=O)C2=C(F)C=CC(C(=O)[O-])=C2C)C=C1N1CCC([NH+](C)C)C1	REAL300004357560	0	55	0.0	-67.26	432.75	10.39	-56.87
CC1=CC=C(NC(=O)CCC2=CC=CN=C2C(=O)[O-])C=C1N1CCC([NH+](C)C)C1	REAL300004357561	0	57	0.0	-80.40	438.27	9.47	-70.93
CC1=CC=C(NC(=O)C23CC(C(=O)[O-])(C2)CO3)C=C1N1CCC([NH+](C)C)C1	REAL300004357562	0	54	0.0	-71.18	415.05	7.50	-63.68
CC1=CC=C(NC(=O)C(C)C(=O)[O-])C=C1N1CCC([NH+](C)C)C1	REAL300004357563	0	48	0.0	-82.51	365.31	8.52	-73.99
CC1=CC=C(NC(=O)/C=C/C2=CC=C(C(=O)[O-])C=C2)C=C1N1CCC([NH+](C)C)C1	REAL300004357564	0	56	0.0	-82.55	439.27	11.18	-71.37
CC1=CC=C(NC(=O)C2(C(=O)[O-])CC2C)C=C1N1CCC([NH+](C)C)C1	REAL300004357565	0	52	0.0	-58.98	395.32	9.10	-49.88
CC1=CC=C(NC(=O)C2(C(=O)[O-])CC3(CCC3)C2)C=C1N1CCC([NH+](C)C)C1	REAL300004357566	0	59	0.0	-66.67	436.17	10.66	-56.01
CC1=CC=C(NC(=O)C2=C(C(=O)[O-])C=NN2C)C=C1N1CCC([NH+](C)C)C1	REAL300004357567	0	52	0.0	-90.92	398.83	8.59	-82.33
CC1=CC=C(NC(=O)C2=CC3=C(N2)C(C(=O)[O-])=CO3)C=C1N1CCC([NH+](C)C)C1	REAL300004357568	0	53	0.0	-67.65	421.01	8.16	-59.49
CC1=CC=C(NC(=O)C2=CC=CC(C(=O)[O-])=C2C)C=C1N1CCC([NH+](C)C)C1	REAL300004357569	0	55	0.0	-86.81	414.61	10.55	-76.26
CC1=CC=C(NC(=O)C=CC2=CC=C(C(=O)[O-])N=C2)C=C1N1CCC([NH+](C)C)C1	REAL300004357570	0	55	0.0	-83.54	435.05	9.41	-74.13
C=C1CCC1(C(=O)[O-])C(=O)NC1=CC=C(C)C(N2CCC([NH+](C)C)C2)=C1	REAL300004357571	0	53	0.0	-61.20	404.92	9.42	-51.78
CC1=CC=C(NC(=O)C2=CC(C(=O)[O-])=CS2)C=C1N1CCC([NH+](C)C)C1	REAL300004357572	0	49	0.0	-84.21	397.72	9.03	-75.18
CC1=CC=C(NC(=O)[C@@H]2[C@H]3CC[C@H](O3)[C@@H]2C(=O)[O-])C=C1N1CCC([NH+](C)C)C1	REAL300004357573	0	57	0.0	-69.56	424.13	8.29	-61.27
CC1=CC=C(NC(=O)[C@@]2(C(C)C)C[C@H]2C(=O)[O-])C=C1N1CCC([NH+](C)C)C1	REAL300004357574	0	58	0.0	-82.11	422.05	9.08	-73.03
CC1=CC=C(NC(=O)CC2=CC=C(C(=O)[O-])C=C2C)C=C1N1CCC([NH+](C)C)C1	REAL300004357575	0	58	0.0	-93.82	445.87	11.14	-82.68
CC1=CC=C(NC(=O)CC2=CC(C(=O)[O-])=CS2)C=C1N1CCC([NH+](C)C)C1	REAL300004357576	0	52	0.0	-85.30	420.72	9.82	-75.48
CC1=CC=C(NC(=O)CC2=CC=C(C(=O)[O-])C(F)=C2)C=C1N1CCC([NH+](C)C)C1	REAL300004357577	0	55	0.0	-94.21	433.72	10.70	-83.51
CC1=CC=C(NC(=O)[C@H]2[C@@H](C(=O)[O-])C2(C)C)C=C1N1CCC([NH+](C)C)C1	REAL300004357578	0	55	0.0	-70.59	410.83	9.54	-61.05
CC1=CC=C(NC(=O)C23CCC(C(=O)[O-])(CC2)CC3)C=C1N1CCC([NH+](C)C)C1	REAL300004357579	0	62	0.0	-79.11	448.39	10.87	-68.24
O=C([O-])C1CCC[N@H+](CC(=O)NC2=CC=C(C3=NNC=N3)C=C2F)C1	REAL300004357657	1	43	0.0	-53.15	345.48	8.32	-44.83
O=C([O-])C1CCC[N@@H+](CC(=O)NC2=CC=C(C3=NNC=N3)C=C2F)C1	REAL300004357657	1	43	0.0	-53.73	343.82	7.86	-45.87
C[NH+](C)CC1=CC=C(NC(=O)C2=CC=C(C(=O)[O-])C=C2)C(F)=C1	REAL300004357709	0	40	0.0	-77.64	333.14	9.09	-68.55
C[NH+](C)CC1=CC=C(NC(=O)C2=CC=CC(OCC(=O)[O-])=C2)C(F)=C1	REAL300004357710	0	44	0.0	-80.27	364.23	9.37	-70.90
C[NH+](C)CC1=CC=C(NC(=O)C2=CC=CC(C(=O)[O-])=C2)C(F)=C1	REAL300004357711	0	40	0.0	-82.57	332.34	9.10	-73.47
C[NH+](C)CC1=CC=C(NC(=O)C2=CC=C(C(=O)[O-])S2)C(F)=C1	REAL300004357712	0	37	0.0	-74.89	327.43	8.25	-66.64
C[NH+](C)CC1=CC=C(NC(=O)C2=CC=CC(C(=O)[O-])=N2)C(F)=C1	REAL300004357713	0	39	0.0	-77.25	331.27	7.37	-69.88
CC(SC1=CC=CC=C1C(=O)NC1=CC=C(C[NH+](C)C)C=C1F)C(=O)[O-]	REAL300004357714	0	47	0.0	-78.13	385.84	10.83	-67.30
CCOC1=CC(C(=O)NC2=CC=C(C[NH+](C)C)C=C2F)=CC=C1OCC(=O)[O-]	REAL300004357715	0	51	0.0	-82.37	415.22	10.04	-72.33
C[NH+](C)CC1=CC=C(NC(=O)CCC2=CC=C(C(=O)[O-])C=C2)C(F)=C1	REAL300004357716	0	46	0.0	-82.47	379.22	10.57	-71.90
C[NH+](C)CC1=CC=C(NC(=O)C2=CC=NC(C(=O)[O-])=C2)C(F)=C1	REAL300004357717	0	39	0.0	-86.09	328.43	7.33	-78.76
C[NH+](C)CC1=CC=C(NC(=O)C=CC2=CC=C(C(=O)[O-])C=C2)C(F)=C1	REAL300004357718	0	44	0.0	-81.54	367.64	10.29	-71.25
C[NH+](C)CC1=CC=C(NC(=O)C2=CC(C(=O)[O-])=CC([N+](=O)[O-])=C2)C(F)=C1	REAL300004357719	0	42	0.0	-69.87	361.32	9.76	-60.11
C[NH+](C)CC1=CC=C(NC(=O)C2=CC(C(=O)[O-])=CC([N+](=O)[O-])=C2)C(F)=C1	REAL300004357720	0	42	0.0	-69.87	361.32	9.76	-60.11
CC1=C(C(=O)[O-])C=NN1C1=CC=C(C(=O)NC2=CC=C(C[NH+](C)C)C=C2F)C=C1	REAL300004357721	0	50	0.0	-81.39	408.14	10.65	-70.74
C[NH+](C)CC1=CC=C(NC(=O)C2=CC(C(=O)[O-])=NN2C2=CC=CC=C2)C(F)=C1	REAL300004357722	0	47	0.0	-84.07	390.69	10.12	-73.95
C[NH+](C)CC1=CC=C(NC(=O)CCC2=CC=CC=C2C(=O)[O-])C(F)=C1	REAL300004357723	0	46	0.0	-75.56	368.55	10.29	-65.27
CC1=CC(C(=O)NC2=CC=C(C[NH+](C)C)C=C2F)=CC(C)=C1OCC(=O)[O-]	REAL300004357724	0	50	0.0	-78.96	405.94	10.82	-68.14
C[NH+](C)CC1=CC=C(NC(=O)CC2=CC=CC(C(=O)[O-])=C2)C(F)=C1	REAL300004357725	0	43	0.0	-82.46	357.83	9.76	-72.70
C[NH+](C)CC1=CC=C(NC(=O)C2CCCC(C(=O)[O-])C2)C(F)=C1	REAL300004357726	0	46	0.0	-80.52	358.97	9.30	-71.22
C[NH+](C)CC1=CC=C(NC(=O)C2=CC=C(C(=O)[O-])N=C2)C(F)=C1	REAL300004357727	0	39	0.0	-79.34	329.02	7.31	-72.03
C[NH+](C)CC1=CC=C(NC(=O)C2=CC=C(C(=O)[O-])C=N2)C(F)=C1	REAL300004357728	0	39	0.0	-72.59	330.49	7.36	-65.23
C[NH+](C)CC1=CC=C(NC(=O)CC(C)(C)CC(=O)[O-])C(F)=C1	REAL300004357729	0	45	0.0	-74.14	341.53	8.53	-65.61
C[NH+](C)CC1=CC=C(NC(=O)C2=CC=C(C(=O)[O-])C=C2F)C(F)=C1	REAL300004357730	0	40	0.0	-76.28	337.67	9.16	-67.12
C[NH+](C)CC1=CC=C(NC(=O)C2=CN=C(C(=O)[O-])C=N2)C(F)=C1	REAL300004357731	0	38	0.0	-73.45	326.12	5.51	-67.94
C[NH+](C)CC1=CC=C(NC(=O)[C@H]2CC[C@H](C(=O)[O-])CC2)C(F)=C1	REAL300004357732	0	46	0.0	-77.89	359.47	9.32	-68.57
C[NH+](C)CC1=CC=C(NC(=O)C2CCC(C(=O)[O-])CC2)C(F)=C1	REAL300004357733	0	46	0.0	-76.17	352.97	9.18	-66.99
C[NH+](C)CC1=CC=C(NC(=O)CC2=CC=C(C(=O)[O-])C=C2)C(F)=C1	REAL300004357734	0	43	0.0	-83.69	357.00	9.78	-73.91
C[NH+](C)CC1=CC=C(NC(=O)CN2C=C(C(=O)[O-])N=N2)C(F)=C1	REAL300004357735	0	39	0.0	-85.25	334.19	5.76	-79.49
CC1=NC(C(=O)NC2=CC=C(C[NH+](C)C)C=C2F)=CC=C1C(=O)[O-]	REAL300004357736	0	42	0.0	-73.46	349.94	7.95	-65.51
C[NH+](C)CC1=CC=C(NC(=O)C2=CC(Br)=CC(C(=O)[O-])=C2)C(F)=C1	REAL300004357737	0	40	0.0	-77.51	353.58	9.69	-67.82
C[NH+](C)CC1=CC=C(NC(=O)C2=CC=C(C(=O)[O-])C=C2)C(F)=C1	REAL300004357738	0	40	0.0	-77.64	333.14	9.09	-68.55
C[NH+](C)CC1=CC=C(NC(=O)[C@H]2CC[C@@H](C(=O)[O-])C2)C(F)=C1	REAL300004357739	0	43	0.0	-81.21	340.57	8.67	-72.54
C[NH+](C)CC1=CC=C(NC(=O)C2=CC=CC(CC(=O)[O-])=C2)C(F)=C1	REAL300004357740	0	43	0.0	-77.97	354.46	9.86	-68.11
C[NH+](C)CC1=CC=C(NC(=O)C2=CC=CC=C2C2=CC=CC=C2C(=O)[O-])C(F)=C1	REAL300004357741	0	50	0.0	-80.48	398.40	12.45	-68.03
C[NH+](C)CC1=CC=C(NC(=O)C2=C(CC(=O)[O-])OC=C2)C(F)=C1	REAL300004357742	0	40	0.0	-78.81	335.60	8.00	-70.81
C[NH+](C)CC1=CC=C(NC(=O)C2=CC(C(=O)[O-])=CC=N2)C(F)=C1	REAL300004357743	0	39	0.0	-76.60	330.74	7.38	-69.22
C[NH+](C)CC1=CC=C(NC(=O)C23CC(C(=O)[O-])(C2)C3)C(F)=C1	REAL300004357744	0	41	0.0	-77.11	336.58	8.66	-68.45
C[NH+](C)CC1=CC=C(NC(=O)CC2CCC(C(=O)[O-])CC2)C(F)=C1	REAL300004357745	0	49	0.0	-80.88	377.12	10.03	-70.85
C[NH+](C)CC1=CC=C(NC(=O)C23CCC(C(=O)[O-])(CC2)C3)C(F)=C1	REAL300004357746	0	47	0.0	-81.32	367.13	9.48	-71.84
C[NH+](C)CC1=CC=C(NC(=O)C23CCC(C(=O)[O-])(CC2)CC3)C(F)=C1	REAL300004357747	0	50	0.0	-79.34	376.74	9.95	-69.39
C[NH+](C)CC1=CC=C(NC(=O)CC(C)(C)CC(=O)[O-])C(F)=C1	REAL300004357748	0	45	0.0	-74.14	341.53	8.53	-65.61
C[NH+](C)CC1=CC=C(NC(=O)C2=CC=NC3=C(C(=O)[O-])C=NN32)C(F)=C1	REAL300004357749	0	42	0.0	-87.57	355.00	8.39	-79.18
C[NH+](C)CC1=CC=C(NC(=O)C2=C(CC(=O)[O-])C3=CC=CC=C3N2)C(F)=C1	REAL300004357750	0	47	0.0	-84.46	385.30	9.79	-74.67
C[NH+](C)CC1=CC=C(NC(=O)C2(C(=O)[O-])CCCC2)C(F)=C1	REAL300004357751	0	43	0.0	-70.71	334.18	8.77	-61.94
C[NH+](C)CC1=CC=C(NC(=O)CC2CCCC3=CC=C(C(=O)[O-])C=C32)C(F)=C1	REAL300004357752	0	53	0.0	-79.48	410.75	12.02	-67.46
CC1=C(C(=O)NC2=CC=C(C[NH+](C)C)C=C2F)C=C(C(=O)[O-])O1	REAL300004357753	0	40	0.0	-76.08	336.28	8.24	-67.84
CC1=C(C(=O)[O-])OC(C(=O)NC2=CC=C(C[NH+](C)C)C=C2F)=C1	REAL300004357754	0	40	0.0	-74.20	337.43	8.05	-66.15
C[NH+](C)CC1=CC=C(NC(=O)CN2C=C(C(=O)[O-])C=N2)C(F)=C1	REAL300004357755	0	40	0.0	-82.30	339.06	7.25	-75.05
C[NH+](C)CC1=CC=C(NC(=O)C2=CC=C(C=CC(=O)[O-])O2)C(F)=C1	REAL300004357756	0	41	0.0	-76.65	352.69	8.67	-67.98
C[NH+](C)CC1=CC=C(NC(=O)C2(C(=O)[O-])CC3(CCC3)C2)C(F)=C1	REAL300004357757	0	47	0.0	-67.96	363.54	9.78	-58.18
C[NH+](C)CC1=CC=C(NC(=O)C2=CC=C(OCC(=O)[O-])C=C2)C(F)=C1	REAL300004357758	0	44	0.0	-76.96	364.16	9.37	-67.59
C[NH+](C)CC1=CC=C(NC(=O)C2CC(C(=O)[O-])=NN2C2=CC=CC=C2)C(F)=C1	REAL300004357759	0	49	0.0	-83.92	400.65	9.68	-74.24
C[NH+](C)CC1=CC=C(NC(=O)CCSCC(=O)[O-])C(F)=C1	REAL300004357760	0	40	0.0	-74.51	342.16	8.29	-66.22
C[NH+](C)CC1=CC=C(NC(=O)C2=CC=C(C(=O)[O-])C=N2)C(F)=C1	REAL300004357761	0	39	0.0	-72.59	330.49	7.36	-65.23
CN1N=C(C(=O)[O-])C=C1C(=O)NC1=CC=C(C[NH+](C)C)C=C1F	REAL300004357762	0	40	0.0	-85.65	333.39	6.95	-78.70
C[C@@H]1C[C@H](C(=O)NC2=CC=C(C[NH+](C)C)C=C2F)O[C@H]1C(=O)[O-]	REAL300004357763	0	44	0.0	-81.64	355.49	8.51	-73.13
C[NH+](C)CC1=CC=C(NC(=O)C(C)(C)CCC(=O)[O-])C(F)=C1	REAL300004357764	0	45	0.0	-78.18	351.15	8.61	-69.57
C[NH+](C)CC1=CC=C(NC(=O)C2=CC=C(CC(=O)[O-])C=C2)C(F)=C1	REAL300004357765	0	43	0.0	-75.13	355.32	9.87	-65.26
C[NH+](C)CC1=CC=C(NC(=O)C2=CC=C(C=CC(=O)[O-])C=C2)C(F)=C1	REAL300004357766	0	44	0.0	-80.04	365.22	10.39	-69.65
C[NH+](C)CC1=CC=C(NC(=O)C=CC2=CC(C(=O)[O-])=CO2)C(F)=C1	REAL300004357767	0	41	0.0	-77.52	352.20	8.54	-68.98
C[NH+](C)CC1=CC=C(NC(=O)C2=CC=CC=C2CCC(=O)[O-])C(F)=C1	REAL300004357768	0	46	0.0	-77.05	367.87	10.64	-66.41
C[NH+](C)CC1=CC=C(NC(=O)C=CC2=CC=C(C(=O)[O-])O2)C(F)=C1	REAL300004357769	0	41	0.0	-77.80	352.90	8.89	-68.91
C[NH+](C)CC1=CC=C(NC(=O)[C@H]2CC[C@@H](C(=O)[O-])C2)C(F)=C1	REAL300004357770	0	43	0.0	-81.21	340.57	8.67	-72.54
CC1=CC=C(C(=O)NC2=CC=C(C[NH+](C)C)C=C2F)C=C1C(=O)[O-]	REAL300004357771	0	43	0.0	-81.72	347.82	9.63	-72.09
C[NH+](C)CC1=CC=C(NC(=O)C2=CN=CC(C(=O)[O-])=C2)C(F)=C1	REAL300004357772	0	39	0.0	-75.99	327.49	7.30	-68.69
CC1=NC=C(C(=O)[O-])C=C1C(=O)NC1=CC=C(C[NH+](C)C)C=C1F	REAL300004357773	0	42	0.0	-71.96	344.15	7.95	-64.01
C[NH+](C)CC1=CC=C(NC(=O)CN2C=CC(C(=O)[O-])=N2)C(F)=C1	REAL300004357774	0	40	0.0	-91.47	339.23	7.25	-84.22
C[NH+](C)CC1=CC=C(NC(=O)CCCN2C=CC(C(=O)[O-])=N2)C(F)=C1	REAL300004357775	0	46	0.0	-92.48	382.84	8.62	-83.86
C[NH+](C)CC1=CC=C(NC(=O)[C@H]2CC[C@@H](CCC(=O)[O-])O2)C(F)=C1	REAL300004357776	0	47	0.0	-81.40	375.87	8.91	-72.49
C[NH+](C)CC1=CC=C(NC(=O)CC[C@@H]2C[C@H](C(=O)[O-])CO2)C(F)=C1	REAL300004357777	0	47	0.0	-75.31	375.35	7.89	-67.42
CC1=C(C(=O)NC2=CC=C(C[NH+](C)C)C=C2F)OC(C(=O)[O-])=C1	REAL300004357778	0	40	0.0	-74.15	337.37	8.17	-65.98
C[NH+](C)CC1=CC=C(NC(=O)[C@@H]2C3C=CC(CC3)[C@@H]2C(=O)[O-])C(F)=C1	REAL300004357779	0	48	0.0	-68.42	356.96	10.45	-57.97
C[NH+](C)CC1=CC=C(NC(=O)[C@H]2CCCC[C@H]2C(=O)[O-])C(F)=C1	REAL300004357780	0	46	0.0	-75.21	345.97	9.70	-65.51
C[NH+](C)CC1=CC=C(NC(=O)CN2CCCC(C(=O)[O-])C2)C(F)=C1	REAL300004357781	0	48	0.0	-75.39	372.33	7.12	-68.27
C[NH+](C)CC1=CC=C(NC(=O)C2(C(=O)[O-])CC2C2=CC=CC=C2)C(F)=C1	REAL300004357782	0	47	0.0	-69.34	373.12	11.19	-58.15
C[NH+](C)CC1=CC=C(NC(=O)C2=C(CC(=O)[O-])C3=CC=CC=C3N2)C(F)=C1	REAL300004357783	0	47	0.0	-84.46	385.30	9.79	-74.67
C[NH+](C)CC1=CC=C(NC(=O)CN2C=C(C(=O)[O-])C3=CC=CC=C32)C(F)=C1	REAL300004357784	0	47	0.0	-92.15	391.19	11.22	-80.93
C[NH+](C)CC1=CC=C(NC(=O)C2CC3(CC3C(=O)[O-])C2)C(F)=C1	REAL300004357785	0	44	0.0	-74.19	352.69	9.41	-64.78
CC(C)[C@@]1(C(=O)[O-])C[C@@H]1C(=O)NC1=CC=C(C[NH+](C)C)C=C1F	REAL300004357786	0	46	0.0	-81.56	362.58	10.17	-71.39
CC1=CC=C(C(=O)[O-])C=C1C(=O)NC1=CC=C(C[NH+](C)C)C=C1F	REAL300004357787	0	43	0.0	-75.64	348.70	9.77	-65.87
C[NH+](C)CC1=CC=C(NC(=O)C2CC(C)(C(=O)[O-])C2)C(F)=C1	REAL300004357788	0	43	0.0	-74.98	336.56	8.34	-66.64
C[NH+](C)CC1=CC=C(NC(=O)C2=C(C(=O)[O-])SC=C2)C(F)=C1	REAL300004357789	0	37	0.0	-81.22	321.35	8.81	-72.41
C[NH+](C)CC1=CC=C(NC(=O)C2=CC(C(=O)[O-])=NN2)C(F)=C1	REAL300004357790	0	37	0.0	-81.40	316.95	5.50	-75.90
C[NH+](C)CC1=CC=C(NC(=O)C2=NNC(C(=O)[O-])=C2)C(F)=C1	REAL300004357790	1	37	0.0	-70.38	318.22	5.44	-64.94
CC1=C(C(=O)[O-])C=NC=C1C(=O)NC1=CC=C(C[NH+](C)C)C=C1F	REAL300004357791	0	42	0.0	-74.91	337.78	7.84	-67.07
CC1=CC(C(=O)[O-])=CC=C1C(=O)NC1=CC=C(C[NH+](C)C)C=C1F	REAL300004357792	0	43	0.0	-78.49	348.73	9.78	-68.71
C[NH+](C)CC1=CC=C(NC(=O)C2=CC=C(C(=O)[O-])C=C2Cl)C(F)=C1	REAL300004357793	0	40	0.0	-75.36	345.63	9.60	-65.76
C[NH+](C)CC1=CC=C(NC(=O)C2CC3(CC(C(=O)[O-])C3)C2)C(F)=C1	REAL300004357794	0	47	0.0	-78.26	373.24	9.95	-68.31
COC1=CC(C(=O)[O-])=NC(C(=O)NC2=CC=C(C[NH+](C)C)C=C2F)=C1	REAL300004357795	0	43	0.0	-74.13	360.99	6.70	-67.43
CN1C(C(=O)[O-])=CC=C1C(=O)NC1=CC=C(C[NH+](C)C)C=C1F	REAL300004357796	0	41	0.0	-77.71	335.77	8.30	-69.41
C[NH+](C)CC1=CC=C(NC(=O)C2(C(=O)[O-])CC=CC2)C(F)=C1	REAL300004357797	0	41	0.0	-69.72	329.08	8.58	-61.14
C[NH+](C)CC1=CC=C(NC(=O)C2=CC=C(CCC(=O)[O-])C=C2)C(F)=C1	REAL300004357798	0	46	0.0	-76.22	376.72	10.68	-65.54
CC1=C(C(=O)[O-])C(C(=O)NC2=CC=C(C[NH+](C)C)C=C2F)=NN1	REAL300004357799	0	40	0.0	-79.77	331.05	6.92	-72.85
C[NH+](C)CC1=CC=C(NC(=O)CC2(CC(=O)[O-])CC2)C(F)=C1	REAL300004357800	0	43	0.0	-72.53	342.91	8.84	-63.69
C[NH+](C)CC1=CC=C(NC(=O)C2=CSC(C(=O)[O-])=N2)C(F)=C1	REAL300004357801	0	36	0.0	-72.67	321.98	6.24	-66.43
CC1=C(C(=O)NC2=CC=C(C[NH+](C)C)C=C2F)C=C(C(=O)[O-])S1	REAL300004357802	0	40	0.0	-74.88	342.41	8.93	-65.95
C[NH+](C)CC1=CC=C(NC(=O)C2=CC3=C(SC(C(=O)[O-])=C3)S2)C(F)=C1	REAL300004357803	0	40	0.0	-78.43	362.95	9.67	-68.76
COC1=CC(C(=O)[O-])=C(Cl)C(C(=O)NC2=CC=C(C[NH+](C)C)C=C2F)=C1	REAL300004357804	0	44	0.0	-78.55	370.87	8.78	-69.77
CC1=C(C(=O)[O-])C=CC(F)=C1C(=O)NC1=CC=C(C[NH+](C)C)C=C1F	REAL300004357805	0	43	0.0	-73.50	361.10	9.51	-63.99
C[NH+](C)CC1=CC=C(NC(=O)C2=CC3=C(C(=O)[O-])C=CC=C3S2)C(F)=C1	REAL300004357806	0	43	0.0	-82.77	368.31	10.36	-72.41
C[NH+](C)CC1=CC=C(NC(=O)CCC2=CC=CN=C2C(=O)[O-])C(F)=C1	REAL300004357807	0	45	0.0	-81.67	366.75	8.56	-73.11
C[NH+](C)CC1=CC=C(NC(=O)C23CC(C(=O)[O-])(C2)CO3)C(F)=C1	REAL300004357808	0	42	0.0	-73.85	343.25	6.70	-67.15
C[NH+](C)CC1=CC=C(NC(=O)/C=C/C2=CC=C(C(=O)[O-])C=C2)C(F)=C1	REAL300004357809	0	44	0.0	-82.23	367.59	10.28	-71.95
C[NH+](C)CC1=CC=C(NC(=O)C2(C(=O)[O-])CC3(CCC3)C2)C(F)=C1	REAL300004357810	0	47	0.0	-67.96	363.54	9.78	-58.18
CN1N=CC(C(=O)[O-])=C1C(=O)NC1=CC=C(C[NH+](C)C)C=C1F	REAL300004357811	0	40	0.0	-81.06	326.16	7.66	-73.40
C[NH+](C)CC1=CC=C(NC(=O)C2=CC3=C(N2)C(C(=O)[O-])=CS3)C(F)=C1	REAL300004357812	0	41	0.0	-75.43	357.45	8.10	-67.33
C[NH+](C)CC1=CC=C(NC(=O)C2=CC3=C(C=C(C(=O)[O-])S3)N2)C(F)=C1	REAL300004357813	0	41	0.0	-79.56	358.49	8.24	-71.32
C[NH+](C)CC1=CC=C(NC(=O)C2=CC3=C(N2)C(C(=O)[O-])=CO3)C(F)=C1	REAL300004357814	0	41	0.0	-75.75	349.67	7.25	-68.50
CC1=C(C(=O)[O-])C=CC=C1C(=O)NC1=CC=C(C[NH+](C)C)C=C1F	REAL300004357815	0	43	0.0	-80.33	343.56	9.63	-70.70
C[NH+](C)CC1=CC=C(NC(=O)C=CC2=CC=C(C(=O)[O-])N=C2)C(F)=C1	REAL300004357816	0	43	0.0	-83.47	362.60	8.50	-74.97
C=C1CCC1(C(=O)[O-])C(=O)NC1=CC=C(C[NH+](C)C)C=C1F	REAL300004357817	0	41	0.0	-71.25	334.32	8.38	-62.87
C[NH+](C)CC1=CC=C(NC(=O)C2=CC(C(=O)[O-])=CS2)C(F)=C1	REAL300004357818	0	37	0.0	-81.17	326.35	8.11	-73.06
C[NH+](C)CC1=CC=C(NC(=O)[C@@H]2[C@H]3CC[C@H](O3)[C@@H]2C(=O)[O-])C(F)=C1	REAL300004357819	0	45	0.0	-72.60	350.82	7.50	-65.10
C[NH+](C)CC1=CC=C(NC(=O)C2=CC=CC3=C(C(=O)[O-])C=CC=C23)C(F)=C1	REAL300004357820	0	46	0.0	-82.16	369.12	11.17	-70.99
CC(C)[C@]1(C(=O)NC2=CC=C(C[NH+](C)C)C=C2F)C[C@H]1C(=O)[O-]	REAL300004357821	0	46	0.0	-75.69	362.19	9.09	-66.60
CC1=CC(C(=O)[O-])=CC=C1CC(=O)NC1=CC=C(C[NH+](C)C)C=C1F	REAL300004357822	0	46	0.0	-84.57	373.69	10.25	-74.32
C[NH+](C)CC1=CC=C(NC(=O)CC2=CC(C(=O)[O-])=CS2)C(F)=C1	REAL300004357823	0	40	0.0	-81.35	349.37	8.90	-72.45
C[NH+](C)CC1=CC=C(NC(=O)CC2=CC=C(C(=O)[O-])C(F)=C2)C(F)=C1	REAL300004357824	0	43	0.0	-86.42	362.37	9.79	-76.63
C[NH+](C)CC1=CC=C(NC(=O)[C@H]2[C@@H](C(=O)[O-])C2(C)C)C(F)=C1	REAL300004357825	0	43	0.0	-72.27	337.12	8.89	-63.38
C[NH+](C)CC1=CC=C(NC(=O)C2=C3CCCCC3=C(C(=O)[O-])S2)C(F)=C1	REAL300004357826	0	47	0.0	-76.39	381.32	10.64	-65.75
C[NH+](C)CC1=CC=C(NC(=O)C23CCC(C(=O)[O-])(CC2)CC3)C(F)=C1	REAL300004357827	0	50	0.0	-79.34	376.74	9.95	-69.39
CC(NC(=O)C[N@@H+]1CCCC(C(=O)[O-])C1)C(C)C1=CC=CC=C1C(F)(F)F	REAL300004357938	0	52	0.0	-47.10	394.94	9.81	-37.29
CC(NC(=O)C[N@H+]1CCCC(C(=O)[O-])C1)C(C)C1=CC=CC=C1C(F)(F)F	REAL300004357938	1	52	0.0	-48.56	395.74	10.26	-38.30
CN(C(=O)C1=CC=C(C(=O)[O-])C=C1)C1CC[NH+](CCC(F)(F)F)CC1	REAL300004357982	0	46	0.0	-84.70	363.30	9.88	-74.82
CN(C(=O)C1=CC=CC(OCC(=O)[O-])=C1)C1CC[NH+](CCC(F)(F)F)CC1	REAL300004357983	0	50	0.0	-89.73	394.35	10.15	-79.58
CN(C(=O)C1=CC=CC(C(=O)[O-])=C1)C1CC[NH+](CCC(F)(F)F)CC1	REAL300004357984	0	46	0.0	-93.11	363.31	9.86	-83.25
CN(C(=O)C1=CC=C(C(=O)[O-])S1)C1CC[NH+](CCC(F)(F)F)CC1	REAL300004357985	0	43	0.0	-82.30	355.78	8.92	-73.38
CN(C(=O)C1=CC=CC(C(=O)[O-])=N1)C1CC[NH+](CCC(F)(F)F)CC1	REAL300004357986	0	45	0.0	-71.67	361.70	9.14	-62.53
CN(C(=O)CCC1=CC=C(C(=O)[O-])C=C1)C1CC[NH+](CCC(F)(F)F)CC1	REAL300004357987	0	52	0.0	-86.92	412.45	11.74	-75.18
CN(C(=O)C1=CC=NC(C(=O)[O-])=C1)C1CC[NH+](CCC(F)(F)F)CC1	REAL300004357988	0	45	0.0	-94.60	360.22	8.11	-86.49
CN(C(=O)C=CC1=CC=C(C(=O)[O-])C=C1)C1CC[NH+](CCC(F)(F)F)CC1	REAL300004357989	0	50	0.0	-87.00	400.08	11.44	-75.56
CN(C(=O)C1=CC=C(C(=O)[O-])O1)C1CC[NH+](CCC(F)(F)F)CC1	REAL300004357990	0	43	0.0	-74.21	349.98	8.72	-65.49
CN(C(=O)CCC1=CC=CC=C1C(=O)[O-])C1CC[NH+](CCC(F)(F)F)CC1	REAL300004357991	0	52	0.0	-80.07	403.83	11.48	-68.59
CN(C(=O)CC1=CC=CC(C(=O)[O-])=C1)C1CC[NH+](CCC(F)(F)F)CC1	REAL300004357992	0	49	0.0	-90.91	391.05	10.92	-79.99
CN(C(=O)C1(C(=O)[O-])CC1)C1CC[NH+](CCC(F)(F)F)CC1	REAL300004357993	0	43	0.0	-72.83	340.13	8.47	-64.36
CN(C(=O)C1(C(=O)[O-])CC1)C1CC[NH+](CCC(F)(F)F)CC1	REAL300004357994	0	43	0.0	-72.83	340.13	8.47	-64.36
CN(C(=O)C1CCCC(C(=O)[O-])C1)C1CC[NH+](CCC(F)(F)F)CC1	REAL300004357995	0	52	0.0	-97.05	388.48	10.21	-86.84
CN(C(=O)C1=CC=C(C(=O)[O-])N=C1)C1CC[NH+](CCC(F)(F)F)CC1	REAL300004357996	0	45	0.0	-87.94	360.96	8.15	-79.79
CN(C(=O)C1=CC=C(C(=O)[O-])C=N1)C1CC[NH+](CCC(F)(F)F)CC1	REAL300004357997	0	45	0.0	-75.67	360.98	9.15	-66.52
CN(C(=O)CC(C)(C)CC(=O)[O-])C1CC[NH+](CCC(F)(F)F)CC1	REAL300004357998	0	51	0.0	-81.48	376.00	9.72	-71.76
CN(C(=O)C1=CC=C(C(=O)[O-])C=C1F)C1CC[NH+](CCC(F)(F)F)CC1	REAL300004357999	0	46	0.0	-84.40	368.39	9.93	-74.47
CN(C(=O)C1=CN=C(C(=O)[O-])C=N1)C1CC[NH+](CCC(F)(F)F)CC1	REAL300004358000	0	44	0.0	-78.58	356.83	7.26	-71.32
CN(C(=O)[C@H]1CC[C@H](C(=O)[O-])CC1)C1CC[NH+](CCC(F)(F)F)CC1	REAL300004358001	0	52	0.0	-83.33	387.59	10.19	-73.14
CN(C(=O)C1CCC(C(=O)[O-])CC1)C1CC[NH+](CCC(F)(F)F)CC1	REAL300004358002	0	52	0.0	-96.42	379.78	9.99	-86.43
CN(C(=O)CC1=CC=C(C(=O)[O-])C=C1)C1CC[NH+](CCC(F)(F)F)CC1	REAL300004358003	0	49	0.0	-92.81	391.08	10.94	-81.87
CN(C(=O)CN1C=C(C(=O)[O-])N=N1)C1CC[NH+](CCC(F)(F)F)CC1	REAL300004358004	0	45	0.0	-94.58	368.21	6.87	-87.71
CC1=NC(C(=O)N(C)C2CC[NH+](CCC(F)(F)F)CC2)=CC=C1C(=O)[O-]	REAL300004358005	0	48	0.0	-76.13	377.57	9.62	-66.51
CN(C(=O)C1=CC=C(C(=O)[O-])C=C1)C1CC[NH+](CCC(F)(F)F)CC1	REAL300004358006	0	46	0.0	-84.70	363.30	9.88	-74.82
CN(C(=O)[C@H]1CC[C@@H](C(=O)[O-])C1)C1CC[NH+](CCC(F)(F)F)CC1	REAL300004358007	0	49	0.0	-88.74	372.08	9.68	-79.06
CN(C(=O)C1=CC=CC(CC(=O)[O-])=C1)C1CC[NH+](CCC(F)(F)F)CC1	REAL300004358008	0	49	0.0	-88.04	386.60	10.64	-77.40
CN(C(=O)C1=C(CC(=O)[O-])OC=C1)C1CC[NH+](CCC(F)(F)F)CC1	REAL300004358009	0	46	0.0	-88.07	368.14	8.91	-79.16
CC1=COC(CC(=O)[O-])=C1C(=O)N(C)C1CC[NH+](CCC(F)(F)F)CC1	REAL300004358010	0	49	0.0	-85.13	396.05	9.76	-75.37
CN(C(=O)C1=CC(C(=O)[O-])=CC=N1)C1CC[NH+](CCC(F)(F)F)CC1	REAL300004358011	0	45	0.0	-83.29	361.17	9.18	-74.11
CN(C(=O)C12CC(C(=O)[O-])(C1)C2)C1CC[NH+](CCC(F)(F)F)CC1	REAL300004358012	0	47	0.0	-82.48	364.98	9.60	-72.88
CN(C(=O)C1(C(=O)[O-])CCC1)C1CC[NH+](CCC(F)(F)F)CC1	REAL300004358013	0	46	0.0	-66.60	345.93	8.80	-57.80
CN(C(=O)C(C)(C)C(=O)[O-])C1CC[NH+](CCC(F)(F)F)CC1	REAL300004358014	0	45	0.0	-94.25	334.59	8.81	-85.44
CN(C(=O)CC1CCC(C(=O)[O-])CC1)C1CC[NH+](CCC(F)(F)F)CC1	REAL300004358015	0	55	0.0	-87.44	411.65	11.22	-76.22
CN(C(=O)C12CCC(C(=O)[O-])(CC1)C2)C1CC[NH+](CCC(F)(F)F)CC1	REAL300004358016	0	53	0.0	-91.65	391.91	10.33	-81.32
CN(C(=O)C12CCC(C(=O)[O-])(CC1)CC2)C1CC[NH+](CCC(F)(F)F)CC1	REAL300004358017	0	56	0.0	-86.05	398.70	10.46	-75.59
CN(C(=O)CC(C)(C)CC(=O)[O-])C1CC[NH+](CCC(F)(F)F)CC1	REAL300004358018	0	51	0.0	-81.48	376.00	9.72	-71.76
CN(C(=O)CCCC(=O)[O-])C1CC[NH+](CCC(F)(F)F)CC1	REAL300004358019	0	45	0.0	-84.73	353.65	8.88	-75.85
CC(CC(=O)[O-])CC(=O)N(C)C1CC[NH+](CCC(F)(F)F)CC1	REAL300004358020	0	48	0.0	-83.54	366.26	9.34	-74.20
CN(C(=O)C1=CC=NC2=C(C(=O)[O-])C=NN21)C1CC[NH+](CCC(F)(F)F)CC1	REAL300004358021	0	48	0.0	-98.79	394.82	8.92	-89.87
CN(C(=O)C1=NOC(C(=O)[O-])=C1)C1CC[NH+](CCC(F)(F)F)CC1	REAL300004358022	0	42	0.0	-74.87	344.62	8.12	-66.75
CN(C(=O)C1(C(=O)[O-])CCCC1)C1CC[NH+](CCC(F)(F)F)CC1	REAL300004358023	0	49	0.0	-71.89	362.87	9.32	-62.57
CC1=C(C(=O)N(C)C2CC[NH+](CCC(F)(F)F)CC2)C=C(C(=O)[O-])O1	REAL300004358024	0	46	0.0	-79.23	368.46	9.13	-70.10
CC1=C(C(=O)[O-])OC(C(=O)N(C)C2CC[NH+](CCC(F)(F)F)CC2)=C1	REAL300004358025	0	46	0.0	-74.59	368.54	9.29	-65.30
CN(C(=O)CN1C=C(C(=O)[O-])C=N1)C1CC[NH+](CCC(F)(F)F)CC1	REAL300004358026	0	46	0.0	-90.86	373.13	8.35	-82.51
CN(C(=O)C1=CC=C(C=CC(=O)[O-])O1)C1CC[NH+](CCC(F)(F)F)CC1	REAL300004358027	0	47	0.0	-76.79	383.75	9.91	-66.88
CN(C(=O)C1(C(=O)[O-])CC2(CCC2)C1)C1CC[NH+](CCC(F)(F)F)CC1	REAL300004358028	0	53	0.0	-66.20	390.76	10.54	-55.66
CN(C(=O)C1=CC=C(OCC(=O)[O-])C=C1)C1CC[NH+](CCC(F)(F)F)CC1	REAL300004358029	0	50	0.0	-84.44	393.83	10.16	-74.28
CN(C(=O)CCSCC(=O)[O-])C1CC[NH+](CCC(F)(F)F)CC1	REAL300004358030	0	46	0.0	-80.32	376.68	9.47	-70.85
CN(C(=O)C1=CC=C(C(=O)[O-])C=N1)C1CC[NH+](CCC(F)(F)F)CC1	REAL300004358031	0	45	0.0	-75.67	360.98	9.15	-66.52
CN(C(=O)COCC(=O)[O-])C1CC[NH+](CCC(F)(F)F)CC1	REAL300004358032	0	43	0.0	-87.37	345.78	8.14	-79.23
CN(C(=O)C1=CC(C(=O)[O-])=NN1C)C1CC[NH+](CCC(F)(F)F)CC1	REAL300004358033	0	46	0.0	-83.79	363.73	7.59	-76.20
C[C@@H]1C[C@H](C(=O)N(C)C2CC[NH+](CCC(F)(F)F)CC2)O[C@H]1C(=O)[O-]	REAL300004358034	0	50	0.0	-89.50	385.63	9.64	-79.86
CN(C(=O)C(C)(C)CCC(=O)[O-])C1CC[NH+](CCC(F)(F)F)CC1	REAL300004358035	0	51	0.0	-95.15	373.53	9.14	-86.01
CN(C(=O)C1=CC=C(CC(=O)[O-])C=C1)C1CC[NH+](CCC(F)(F)F)CC1	REAL300004358036	0	49	0.0	-81.27	385.01	10.65	-70.62
CN(C(=O)C1=CC=C(C=CC(=O)[O-])C=C1)C1CC[NH+](CCC(F)(F)F)CC1	REAL300004358037	0	50	0.0	-86.07	394.91	11.17	-74.90
CN(C(=O)C=CC1=CC(C(=O)[O-])=CO1)C1CC[NH+](CCC(F)(F)F)CC1	REAL300004358038	0	47	0.0	-83.88	384.62	9.68	-74.20
CN(C(=O)C1=CC=CC=C1CCC(=O)[O-])C1CC[NH+](CCC(F)(F)F)CC1	REAL300004358039	0	52	0.0	-84.41	403.33	11.40	-73.01
CN(C(=O)COCC1=C(C(=O)[O-])N=CO1)C1CC[NH+](CCC(F)(F)F)CC1	REAL300004358040	0	49	0.0	-92.40	399.16	6.01	-86.39
CN(C(=O)C=CC1=CC=C(C(=O)[O-])O1)C1CC[NH+](CCC(F)(F)F)CC1	REAL300004358041	0	47	0.0	-80.30	386.19	10.04	-70.26
CN(C(=O)[C@H]1CC[C@@H](C(=O)[O-])C1)C1CC[NH+](CCC(F)(F)F)CC1	REAL300004358042	0	49	0.0	-88.74	372.08	9.68	-79.06
CC1=CC=C(C(=O)N(C)C2CC[NH+](CCC(F)(F)F)CC2)C=C1C(=O)[O-]	REAL300004358043	0	49	0.0	-93.41	378.58	10.38	-83.03
CN(C(=O)C1=CN=CC(C(=O)[O-])=C1)C1CC[NH+](CCC(F)(F)F)CC1	REAL300004358044	0	45	0.0	-73.32	359.43	8.11	-65.21
CC1=NC=C(C(=O)[O-])C=C1C(=O)N(C)C1CC[NH+](CCC(F)(F)F)CC1	REAL300004358045	0	48	0.0	-75.01	379.46	8.68	-66.33
CN(C(=O)CN1C=CC(C(=O)[O-])=N1)C1CC[NH+](CCC(F)(F)F)CC1	REAL300004358046	0	46	0.0	-100.94	372.90	8.40	-92.54
CN(C(=O)CCCN1C=CC(C(=O)[O-])=N1)C1CC[NH+](CCC(F)(F)F)CC1	REAL300004358047	0	52	0.0	-100.53	416.07	9.79	-90.74
CN(C(=O)[C@H]1CC[C@H]1C(=O)[O-])C1CC[NH+](CCC(F)(F)F)CC1	REAL300004358048	0	46	0.0	-82.63	352.48	9.15	-73.48
CN(C(=O)[C@H]1CC[C@@H](CCC(=O)[O-])O1)C1CC[NH+](CCC(F)(F)F)CC1	REAL300004358049	0	53	0.0	-90.76	406.83	10.02	-80.74
CN(C(=O)CC[C@@H]1C[C@H](C(=O)[O-])CO1)C1CC[NH+](CCC(F)(F)F)CC1	REAL300004358050	0	53	0.0	-81.84	408.24	9.02	-72.82
CN(C(=O)[C@H]1CC[C@H]1C(=O)[O-])C1CC[NH+](CCC(F)(F)F)CC1	REAL300004358051	0	46	0.0	-82.63	352.48	9.15	-73.48
CN(C(=O)[C@H]1C[C@H]1C(=O)[O-])C1CC[NH+](CCC(F)(F)F)CC1	REAL300004358052	0	43	0.0	-89.06	337.52	9.64	-79.42
CC1=C(C(=O)N(C)C2CC[NH+](CCC(F)(F)F)CC2)OC(C(=O)[O-])=C1	REAL300004358053	0	46	0.0	-74.83	367.93	9.37	-65.46
CN(C(=O)[C@@H]1C2C=CC(CC2)[C@@H]1C(=O)[O-])C1CC[NH+](CCC(F)(F)F)CC1	REAL300004358054	0	54	0.0	-74.63	390.27	11.44	-63.19
CCC(C(=O)[O-])C(=O)N(C)C1CC[NH+](CCC(F)(F)F)CC1	REAL300004358055	0	45	0.0	-74.29	351.26	8.63	-65.66
CC(C)C(C(=O)[O-])C(=O)N(C)C1CC[NH+](CCC(F)(F)F)CC1	REAL300004358056	0	48	0.0	-70.66	367.14	9.10	-61.56
CN(C(=O)[C@H]1CCCC[C@H]1C(=O)[O-])C1CC[NH+](CCC(F)(F)F)CC1	REAL300004358057	0	52	0.0	-84.01	375.30	10.72	-73.29
CN(C(=O)C[N@@H+]1CCCC(C(=O)[O-])C1)C1CCN(CCC(F)(F)F)CC1	REAL300004358058	1	54	0.0	-48.08	406.34	8.25	-39.83
CN(C(=O)C[N@H+]1CCCC(C(=O)[O-])C1)C1CCN(CCC(F)(F)F)CC1	REAL300004358058	1	54	0.0	-48.76	406.25	8.27	-40.49
CN(C(=O)[C@@H]1C[C@H]1C(=O)[O-])C1CC[NH+](CCC(F)(F)F)CC1	REAL300004358059	0	43	0.0	-80.84	342.68	8.74	-72.10
CN(C(=O)C1(C(=O)[O-])CC1C1=CC=CC=C1)C1CC[NH+](CCC(F)(F)F)CC1	REAL300004358060	0	53	0.0	-75.77	413.59	11.75	-64.02
CN(C(=O)C1CC2(CC2C(=O)[O-])C1)C1CC[NH+](CCC(F)(F)F)CC1	REAL300004358061	0	50	0.0	-84.21	385.91	10.51	-73.70
CN(C(=O)[C@H]1C[C@@H](C(=O)[O-])C1)C1CC[NH+](CCC(F)(F)F)CC1	REAL300004358062	0	46	0.0	-85.36	358.15	9.24	-76.12
CC(C)[C@@]1(C(=O)[O-])C[C@@H]1C(=O)N(C)C1CC[NH+](CCC(F)(F)F)CC1	REAL300004358063	0	52	0.0	-89.10	396.91	11.16	-77.94
CC1=CC=C(C(=O)[O-])C=C1C(=O)N(C)C1CC[NH+](CCC(F)(F)F)CC1	REAL300004358064	0	49	0.0	-77.43	383.74	10.48	-66.95
CN(C(=O)C1CC(C)(C(=O)[O-])C1)C1CC[NH+](CCC(F)(F)F)CC1	REAL300004358065	0	49	0.0	-76.91	374.42	9.61	-67.30
CN(C(=O)C1=C(C(=O)[O-])SC=C1)C1CC[NH+](CCC(F)(F)F)CC1	REAL300004358066	0	43	0.0	-85.42	353.29	9.83	-75.59
CN(C(=O)C1=CC(C(=O)[O-])=NN1)C1CC[NH+](CCC(F)(F)F)CC1	REAL300004358067	0	43	0.0	-90.39	345.80	6.76	-83.63
CC1=C(C(=O)[O-])C=NC=C1C(=O)N(C)C1CC[NH+](CCC(F)(F)F)CC1	REAL300004358068	0	48	0.0	-82.04	373.83	8.54	-73.50
CCCC(C(=O)[O-])C(=O)N(C)C1CC[NH+](CCC(F)(F)F)CC1	REAL300004358069	0	48	0.0	-74.81	372.74	9.40	-65.41
CC1=CC(C(=O)[O-])=CC=C1C(=O)N(C)C1CC[NH+](CCC(F)(F)F)CC1	REAL300004358070	0	49	0.0	-84.28	384.26	10.52	-73.76
CN(C(=O)C1=CC=C(C(=O)[O-])C=C1Cl)C1CC[NH+](CCC(F)(F)F)CC1	REAL300004358071	0	46	0.0	-82.93	376.65	10.35	-72.58
CN(C(=O)C1CC2(CC(C(=O)[O-])C2)C1)C1CC[NH+](CCC(F)(F)F)CC1	REAL300004358072	0	53	0.0	-85.01	406.40	11.07	-73.94
COC1=CC(C(=O)[O-])=NC(C(=O)N(C)C2CC[NH+](CCC(F)(F)F)CC2)=C1	REAL300004358073	0	49	0.0	-69.89	391.44	8.45	-61.44
CN(C(=O)C1=CC=C(C(=O)[O-])N1C)C1CC[NH+](CCC(F)(F)F)CC1	REAL300004358074	0	47	0.0	-86.52	363.78	9.14	-77.38
CN(C(=O)C1(C(=O)[O-])CC=CC1)C1CC[NH+](CCC(F)(F)F)CC1	REAL300004358075	0	47	0.0	-68.91	353.71	9.27	-59.64
CN(C(=O)C1=CC=C(CCC(=O)[O-])C=C1)C1CC[NH+](CCC(F)(F)F)CC1	REAL300004358076	0	52	0.0	-83.59	406.41	11.46	-72.13
CC1=NNC(C(=O)N(C)C2CC[NH+](CCC(F)(F)F)CC2)=C1C(=O)[O-]	REAL300004358077	0	46	0.0	-87.14	358.90	8.10	-79.04
CC1=C(C(=O)[O-])C(C(=O)N(C)C2CC[NH+](CCC(F)(F)F)CC2)=NN1	REAL300004358077	1	46	0.0	-87.34	361.70	8.46	-78.88
CN(C(=O)CC1(CC(=O)[O-])CC1)C1CC[NH+](CCC(F)(F)F)CC1	REAL300004358078	0	49	0.0	-75.88	377.59	10.00	-65.88
CN(C(=O)C1CC2(C1)C(C(=O)[O-])C2(F)F)C1CC[NH+](CCC(F)(F)F)CC1	REAL300004358079	0	50	0.0	-85.68	394.76	11.36	-74.32
CN(C(=O)C1=CSC(C(=O)[O-])=N1)C1CC[NH+](CCC(F)(F)F)CC1	REAL300004358080	0	42	0.0	-69.90	353.31	7.99	-61.91
COC(C(=O)[O-])C(=O)N(C)C1CC[NH+](CCC(F)(F)F)CC1	REAL300004358081	0	43	0.0	-71.23	336.14	7.61	-63.62
CN(C(=O)[C@@]1(C)C[C@H]1C(=O)[O-])C1CC[NH+](CCC(F)(F)F)CC1	REAL300004358082	0	46	0.0	-72.55	355.67	8.87	-63.68
CC1=C(C(=O)N(C)C2CC[NH+](CCC(F)(F)F)CC2)C=C(C(=O)[O-])S1	REAL300004358083	0	46	0.0	-76.78	375.84	9.75	-67.03
CC1=C(C(=O)[O-])C=CC(F)=C1C(=O)N(C)C1CC[NH+](CCC(F)(F)F)CC1	REAL300004358084	0	49	0.0	-76.12	390.56	10.50	-65.62
CN(C(=O)CCC1=CC=CN=C1C(=O)[O-])C1CC[NH+](CCC(F)(F)F)CC1	REAL300004358085	0	51	0.0	-85.09	399.97	9.71	-75.38
CN(C(=O)C12CC(C(=O)[O-])(C1)CO2)C1CC[NH+](CCC(F)(F)F)CC1	REAL300004358086	0	48	0.0	-78.83	373.93	8.20	-70.63
CC(C(=O)[O-])C(=O)N(C)C1CC[NH+](CCC(F)(F)F)CC1	REAL300004358087	0	42	0.0	-87.94	326.34	8.68	-79.26
CN(C(=O)/C=C/C1=CC=C(C(=O)[O-])C=C1)C1CC[NH+](CCC(F)(F)F)CC1	REAL300004358088	0	50	0.0	-87.01	400.08	11.44	-75.57
CC1CC1(C(=O)[O-])C(=O)N(C)C1CC[NH+](CCC(F)(F)F)CC1	REAL300004358089	0	46	0.0	-71.90	356.10	9.04	-62.86
CN(C(=O)C1(C(=O)[O-])CC2(CCC2)C1)C1CC[NH+](CCC(F)(F)F)CC1	REAL300004358090	0	53	0.0	-66.20	390.76	10.54	-55.66
CN(C(=O)C1=C(C(=O)[O-])C=NN1C)C1CC[NH+](CCC(F)(F)F)CC1	REAL300004358091	0	46	0.0	-80.68	373.72	7.69	-72.99
CN(C(=O)C1=CC2=C(N1)C(C(=O)[O-])=CO2)C1CC[NH+](CCC(F)(F)F)CC1	REAL300004358092	0	47	0.0	-78.10	378.41	8.68	-69.42
CC1=C(C(=O)[O-])C=CC=C1C(=O)N(C)C1CC[NH+](CCC(F)(F)F)CC1	REAL300004358093	0	49	0.0	-88.58	378.52	10.41	-78.17
CN(C(=O)C=CC1=CC=C(C(=O)[O-])N=C1)C1CC[NH+](CCC(F)(F)F)CC1	REAL300004358094	0	49	0.0	-88.39	395.88	9.66	-78.73
C=C1CCC1(C(=O)[O-])C(=O)N(C)C1CC[NH+](CCC(F)(F)F)CC1	REAL300004358095	0	47	0.0	-73.16	362.20	9.24	-63.92
CN(C(=O)C1=CC(C(=O)[O-])=CS1)C1CC[NH+](CCC(F)(F)F)CC1	REAL300004358096	0	43	0.0	-94.47	354.71	8.77	-85.70
CN(C(=O)[C@@H]1[C@H]2CC[C@H](O2)[C@@H]1C(=O)[O-])C1CC[NH+](CCC(F)(F)F)CC1	REAL300004358097	0	51	0.0	-77.38	384.42	8.71	-68.67
CC(C)[C@]1(C(=O)N(C)C2CC[NH+](CCC(F)(F)F)CC2)C[C@H]1C(=O)[O-]	REAL300004358098	0	52	0.0	-68.53	387.37	9.98	-58.55
CC1=CC(C(=O)[O-])=CC=C1CC(=O)N(C)C1CC[NH+](CCC(F)(F)F)CC1	REAL300004358099	0	52	0.0	-94.33	408.20	11.43	-82.90
CN(C(=O)CC1=CC(C(=O)[O-])=CS1)C1CC[NH+](CCC(F)(F)F)CC1	REAL300004358100	0	46	0.0	-90.07	383.04	10.09	-79.98
CN(C(=O)CC1=CC=C(C(=O)[O-])C(F)=C1)C1CC[NH+](CCC(F)(F)F)CC1	REAL300004358101	0	49	0.0	-95.54	395.60	10.97	-84.57
CN(C(=O)[C@H]1[C@@H](C(=O)[O-])C1(C)C)C1CC[NH+](CCC(F)(F)F)CC1	REAL300004358102	0	49	0.0	-76.67	373.39	9.79	-66.88
CN(C(=O)C12CCC(C(=O)[O-])(CC1)CC2)C1CC[NH+](CCC(F)(F)F)CC1	REAL300004358103	0	56	0.0	-86.05	398.70	10.46	-75.59
CC(C)C1=CC=NC(N2CCN(C(=O)C[N@@H+]3CCCC(C(=O)[O-])C3)CC2)=N1	REAL300004358182	0	56	0.0	-50.95	417.48	9.93	-41.02
CC(C)C1=CC=NC(N2CCN(C(=O)C[N@H+]3CCCC(C(=O)[O-])C3)CC2)=N1	REAL300004358182	1	56	0.0	-47.73	409.97	9.46	-38.27
CC(C1=NC=CS1)N1CCN(C(=O)C[N@@H+]2CCCC(C(=O)[O-])C2)CC1	REAL300004358332	0	51	0.0	-47.63	391.25	6.47	-41.16
CC(C1=NC=CS1)N1CCN(C(=O)C[N@H+]2CCCC(C(=O)[O-])C2)CC1	REAL300004358332	1	51	0.0	-45.99	383.79	6.03	-39.96
CC(C1=CSC=C1)N1CCN(C(=O)C[N@@H+]2CCCC(C(=O)[O-])C2)CC1	REAL300004358496	0	52	0.0	-47.42	395.36	8.42	-39.00
CC(C1=CSC=C1)N1CCN(C(=O)C[N@H+]2CCCC(C(=O)[O-])C2)CC1	REAL300004358496	1	52	0.0	-45.32	388.67	8.63	-36.69
O=C([O-])C1CCC[N@H+](CC(=O)NCC2=NC(C3CC3)=CS2)C1	REAL300004358680	1	43	0.0	-49.29	352.34	6.62	-42.67
O=C([O-])C1CCC[N@@H+](CC(=O)NCC2=NC(C3CC3)=CS2)C1	REAL300004358680	1	43	0.0	-49.00	346.15	6.60	-42.40
CC(C)C1=CSC(CNC(=O)C[N@@H+]2CCCC(C(=O)[O-])C2)=N1	REAL300004358790	1	45	0.0	-48.60	362.81	6.41	-42.19
CC(C)C1=CSC(CNC(=O)C[N@H+]2CCCC(C(=O)[O-])C2)=N1	REAL300004358790	1	45	0.0	-48.87	362.70	6.43	-42.44
C[C@@H](NC(=O)C[N@@H+]1CCCC(C(=O)[O-])C1)C1=CC(Cl)=CC=C1Cl	REAL300004358913	0	43	0.0	-48.34	362.93	9.19	-39.15
C[C@@H](NC(=O)C[N@H+]1CCCC(C(=O)[O-])C1)C1=CC(Cl)=CC=C1Cl	REAL300004358913	1	43	0.0	-48.44	357.52	9.23	-39.21
C[C@H](NC(=O)C[N@@H+]1CCCC(C(=O)[O-])C1)C1=CC(Cl)=CC=C1Cl	REAL300004359046	0	43	0.0	-48.51	363.48	9.23	-39.28
C[C@H](NC(=O)C[N@H+]1CCCC(C(=O)[O-])C1)C1=CC(Cl)=CC=C1Cl	REAL300004359046	1	43	0.0	-47.66	358.02	9.25	-38.41
O=C([O-])C1CCC[N@H+](CC(=O)NCCC2=CN3CCSC3=N2)C1	REAL300004359174	0	45	0.0	-56.88	364.16	7.44	-49.44
O=C([O-])C1CCC[N@@H+](CC(=O)NCCC2=CN3CCSC3=N2)C1	REAL300004359174	1	45	0.0	-59.39	357.95	7.42	-51.97
O=C([O-])C1CCC[N@H+](CC(=O)NC2CCN3C=NC=C3C2)C1	REAL300004359260	0	44	0.0	-53.12	330.26	7.30	-45.82
O=C([O-])C1CCC[N@@H+](CC(=O)NC2CCN3C=NC=C3C2)C1	REAL300004359260	1	44	0.0	-55.95	337.01	7.77	-48.18
C[C@@H](NC(=O)C[N@@H+]1CCCC(C(=O)[O-])C1)C1=CC2=CC=CC=C2O1	REAL300004359382	0	46	0.0	-48.89	363.92	8.75	-40.14
C[C@@H](NC(=O)C[N@H+]1CCCC(C(=O)[O-])C1)C1=CC2=CC=CC=C2O1	REAL300004359382	1	46	0.0	-47.69	358.46	8.78	-38.91
CC(CNC(=O)C[N@@H+]1CCCC(C(=O)[O-])C1)C1=NN=CN1C	REAL300004359469	0	45	0.0	-60.29	345.17	7.71	-52.58
CC(CNC(=O)C[N@H+]1CCCC(C(=O)[O-])C1)C1=NN=CN1C	REAL300004359469	1	45	0.0	-60.73	351.37	7.73	-53.00
CC(C)(C)OC1CC(CCNC(=O)C[N@@H+]2CCCC(C(=O)[O-])C2)C1	REAL300004359577	0	56	0.0	-49.27	410.81	8.34	-40.93
CC(C)(C)OC1CC(CCNC(=O)C[N@H+]2CCCC(C(=O)[O-])C2)C1	REAL300004359577	1	56	0.0	-48.66	417.03	8.36	-40.30
CC1=NN=C(CCNC(=O)C[N@@H+]2CCCC(C(=O)[O-])C2)N1C	REAL300004359667	0	45	0.0	-58.97	347.40	7.00	-51.97
CC1=NN=C(CCNC(=O)C[N@H+]2CCCC(C(=O)[O-])C2)N1C	REAL300004359667	1	45	0.0	-60.46	353.58	7.02	-53.44
O=C([O-])C1CCC[N@H+](CC(=O)NC2(C3=NNC=N3)CCC2)C1	REAL300004359733	0	43	0.0	-51.77	331.73	6.92	-44.85
O=C([O-])C1CCC[N@@H+](CC(=O)NC2(C3=NNC=N3)CCC2)C1	REAL300004359733	1	43	0.0	-51.11	331.73	6.84	-44.27
O=C([O-])C1CCC[N@H+](CC(=O)N2CCN(C3=CN=CC4=CC=CC=C43)CC2)C1	REAL300004359836	0	54	0.0	-47.83	400.20	9.00	-38.83
O=C([O-])C1CCC[N@@H+](CC(=O)N2CCN(C3=CN=CC4=CC=CC=C43)CC2)C1	REAL300004359836	1	54	0.0	-52.05	400.94	8.99	-43.06
O=C([O-])C1CCC[N@H+](CC(=O)N2CCC(OCC3=CC=NC=C3)C2)C1	REAL300004359957	0	50	0.0	-48.47	383.42	7.58	-40.89
O=C([O-])C1CCC[N@@H+](CC(=O)N2CCC(OCC3=CC=NC=C3)C2)C1	REAL300004359957	1	50	0.0	-53.64	384.60	8.01	-45.63
O=C([O-])C1CCC[N@@H+](CC(=O)NC(CO)CC2=CC=NC=C2)C1	REAL300004360130	0	46	0.0	-50.73	361.17	4.15	-46.58
O=C([O-])C1CCC[N@H+](CC(=O)NC(CO)CC2=CC=NC=C2)C1	REAL300004360130	1	46	0.0	-47.92	353.65	3.72	-44.20
CCOC1CC(O)(CNC(=O)C[N@@H+]2CCCC(C(=O)[O-])C2)C1(C)C	REAL300004360248	0	54	0.0	-49.48	395.46	4.91	-44.57
CCOC1CC(O)(CNC(=O)C[N@H+]2CCCC(C(=O)[O-])C2)C1(C)C	REAL300004360248	1	54	0.0	-51.76	401.33	4.98	-46.78
COC1=CC=C2CCCC2=C1NC(=O)C[N@@H+]1CCCC(C(=O)[O-])C1	REAL300004360418	1	48	0.0	-47.95	369.24	8.63	-39.32
COC1=CC=C2CCCC2=C1NC(=O)C[N@H+]1CCCC(C(=O)[O-])C1	REAL300004360418	1	48	0.0	-48.55	363.76	8.65	-39.90
CCOC1=CC(O)=CC=C1NC(=O)C[N@@H+]1CCCC(C(=O)[O-])C1	REAL300004360523	1	45	0.0	-47.72	344.56	4.36	-43.36
CCOC1=CC(O)=CC=C1NC(=O)C[N@H+]1CCCC(C(=O)[O-])C1	REAL300004360523	1	45	0.0	-48.58	345.36	4.80	-43.78
O=C([O-])C1CCC[N@H+](CC(=O)N2CC3(CCC3)C3=C(F)C=CC=C32)C1	REAL300004360643	0	48	0.0	-48.25	362.19	10.91	-37.34
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O=C([O-])C1CCC[N@@H+](CC(=O)NCC2=CC=C3C(=O)C=CNC3=C2)C1	REAL300004360774	1	46	0.0	-62.35	361.40	7.21	-55.14
CC1CC[NH+](CC2=CC=CC=C2CNC(=O)C2=CC=C(C(=O)[O-])C=C2)CC1	REAL300004360826	0	53	0.0	-68.06	406.68	12.47	-55.59
CC1CC[NH+](CC2=CC=CC=C2CNC(=O)C2=CC=CC(OCC(=O)[O-])=C2)CC1	REAL300004360827	0	57	0.0	-74.18	437.76	12.75	-61.43
CC1CC[NH+](CC2=CC=CC=C2CNC(=O)C2=CC=CC(C(=O)[O-])=C2)CC1	REAL300004360828	0	53	0.0	-77.25	406.44	12.43	-64.82
CC1CC[NH+](CC2=CC=CC=C2CNC(=O)C2=CC=C(C(=O)[O-])S2)CC1	REAL300004360829	0	50	0.0	-62.53	400.60	11.56	-50.97
CC1CC[NH+](CC2=CC=CC=C2CNC(=O)C2=CC=CC(C(=O)[O-])=N2)CC1	REAL300004360830	0	52	0.0	-55.06	404.70	10.76	-44.30
CC1CC[NH+](CC2=CC=CC=C2CNC(=O)CCC2=CC=C(C(=O)[O-])C=C2)CC1	REAL300004360831	0	59	0.0	-76.01	451.62	13.90	-62.11
CC1CC[NH+](CC2=CC=CC=C2CNC(=O)C2=CC=NC(C(=O)[O-])=C2)CC1	REAL300004360832	0	52	0.0	-78.44	402.79	10.70	-67.74
CC1CC[NH+](CC2=CC=CC=C2CNC(=O)C=CC2=CC=C(C(=O)[O-])C=C2)CC1	REAL300004360833	0	57	0.0	-74.23	441.15	13.68	-60.55
CC1CC[NH+](CC2=CC=CC=C2CNC(=O)C2=CC=C(C(=O)[O-])O2)CC1	REAL300004360834	0	50	0.0	-57.02	393.00	10.88	-46.14
CC1CC[NH+](CC2=CC=CC=C2CNC(=O)CCC2=CC=CC=C2C(=O)[O-])CC1	REAL300004360835	0	59	0.0	-53.84	443.59	13.61	-40.23
CC1CC[NH+](CC2=CC=CC=C2CNC(=O)CC2=CC=CC(C(=O)[O-])=C2)CC1	REAL300004360836	0	56	0.0	-71.91	430.23	13.09	-58.82
CC1CC[NH+](CC2=CC=CC=C2CNC(=O)C2(C(=O)[O-])CC2)CC1	REAL300004360837	0	50	0.0	-52.20	377.38	10.89	-41.31
CC1CC[NH+](CC2=CC=CC=C2CNC(=O)C2(C(=O)[O-])CC2)CC1	REAL300004360838	0	50	0.0	-52.20	377.38	10.89	-41.31
CC1CC[NH+](CC2=CC=CC=C2CNC(=O)C2CCCC(C(=O)[O-])C2)CC1	REAL300004360839	0	59	0.0	-82.89	427.52	11.56	-71.33
CC1CC[NH+](CC2=CC=CC=C2CNC(=O)C2=CC=C(C(=O)[O-])N=C2)CC1	REAL300004360840	0	52	0.0	-68.91	402.31	10.66	-58.25
CC1CC[NH+](CC2=CC=CC=C2CNC(=O)C2=CC=C(C(=O)[O-])C=N2)CC1	REAL300004360841	0	52	0.0	-58.53	404.07	10.74	-47.79
CC1CC[NH+](CC2=CC=CC=C2CNC(=O)CC(C)(C)CC(=O)[O-])CC1	REAL300004360842	0	58	0.0	-67.64	414.69	11.84	-55.80
CC1CC[NH+](CC2=CC=CC=C2CNC(=O)C2=CC=C(C(=O)[O-])C=C2F)CC1	REAL300004360843	0	53	0.0	-68.67	410.95	12.49	-56.18
CC1CC[NH+](CC2=CC=CC=C2CNC(=O)C2=CN=C(C(=O)[O-])C=N2)CC1	REAL300004360844	0	51	0.0	-61.18	399.65	8.87	-52.31
CC1CC[NH+](CC2=CC=CC=C2CNC(=O)[C@H]2CC[C@H](C(=O)[O-])CC2)CC1	REAL300004360845	0	59	0.0	-68.63	430.12	12.65	-55.98
CC1CC[NH+](CC2=CC=CC=C2CNC(=O)C2CCC(C(=O)[O-])CC2)CC1	REAL300004360846	0	59	0.0	-72.01	434.08	11.71	-60.30
CC1CC[NH+](CC2=CC=CC=C2CNC(=O)CC2=CC=C(C(=O)[O-])C=C2)CC1	REAL300004360847	0	56	0.0	-82.43	430.21	13.10	-69.33
CC1CC[NH+](CC2=CC=CC=C2CNC(=O)CN2C=C(C(=O)[O-])N=N2)CC1	REAL300004360848	0	52	0.0	-82.07	407.34	9.08	-72.99
CC1=NC(C(=O)NCC2=CC=CC=C2C[NH+]2CCC(C)CC2)=CC=C1C(=O)[O-]	REAL300004360849	0	55	0.0	-59.06	420.94	11.16	-47.90
CC1CC[NH+](CC2=CC=CC=C2CNC(=O)C2=CC=C(C(=O)[O-])C=C2)CC1	REAL300004360850	0	53	0.0	-68.06	406.68	12.47	-55.59
CC1CC[NH+](CC2=CC=CC=C2CNC(=O)[C@H]2CC[C@@H](C(=O)[O-])C2)CC1	REAL300004360851	0	56	0.0	-75.30	413.95	11.98	-63.32
CC1CC[NH+](CC2=CC=CC=C2CNC(=O)C2=CC=CC(CC(=O)[O-])=C2)CC1	REAL300004360852	0	56	0.0	-69.17	428.61	13.20	-55.97
CC1CC[NH+](CC2=CC=CC=C2CNC(=O)C2=C(CC(=O)[O-])OC=C2)CC1	REAL300004360853	0	53	0.0	-64.40	408.88	11.39	-53.01
CC1=COC(CC(=O)[O-])=C1C(=O)NCC1=CC=CC=C1C[NH+]1CCC(C)CC1	REAL300004360854	0	56	0.0	-38.86	435.66	10.96	-27.90
CC1CC[NH+](CC2=CC=CC=C2CNC(=O)C2=CC(C(=O)[O-])=CC=N2)CC1	REAL300004360855	0	52	0.0	-64.38	404.16	10.77	-53.61
CC1CC[NH+](CC2=CC=CC=C2CNC(=O)C23CC(C(=O)[O-])(C2)C3)CC1	REAL300004360856	0	54	0.0	-67.11	405.18	11.82	-55.29
CC1CC[NH+](CC2=CC=CC=C2CNC(=O)C2(C(=O)[O-])CCC2)CC1	REAL300004360857	0	53	0.0	-58.76	394.75	10.46	-48.30
CC1CC[NH+](CC2=CC=CC=C2CNC(=O)C(C)(C)C(=O)[O-])CC1	REAL300004360858	0	52	0.0	-73.11	387.68	10.74	-62.37
CC1CC[NH+](CC2=CC=CC=C2CNC(=O)CC2CCC(C(=O)[O-])CC2)CC1	REAL300004360859	0	62	0.0	-76.39	450.37	13.35	-63.04
CC1CC[NH+](CC2=CC=CC=C2CNC(=O)C23CCC(C(=O)[O-])(CC2)C3)CC1	REAL300004360860	0	60	0.0	-80.91	441.89	11.87	-69.04
CC1CC[NH+](CC2=CC=CC=C2CNC(=O)C23CCC(C(=O)[O-])(CC2)CC3)CC1	REAL300004360861	0	63	0.0	-74.61	451.51	12.36	-62.25
CC1CC[NH+](CC2=CC=CC=C2CNC(=O)CC(C)(C)CC(=O)[O-])CC1	REAL300004360862	0	58	0.0	-67.64	414.69	11.84	-55.80
CC1CC[NH+](CC2=CC=CC=C2CNC(=O)CCCC(=O)[O-])CC1	REAL300004360863	0	52	0.0	-69.71	392.37	11.02	-58.69
CC(CC(=O)[O-])CC(=O)NCC1=CC=CC=C1C[NH+]1CCC(C)CC1	REAL300004360864	0	55	0.0	-70.04	404.93	11.46	-58.58
CC1CC[NH+](CC2=CC=CC=C2CNC(=O)C2=NOC(C(=O)[O-])=C2)CC1	REAL300004360865	0	49	0.0	-56.39	387.43	10.05	-46.34
CC1CC[NH+](CC2=CC=CC=C2CNC(=O)C2(C(=O)[O-])CCCC2)CC1	REAL300004360866	0	56	0.0	-63.49	412.10	11.15	-52.34
CC1=C(C(=O)NCC2=CC=CC=C2C[NH+]2CCC(C)CC2)C=C(C(=O)[O-])O1	REAL300004360867	0	53	0.0	-61.48	409.85	11.60	-49.88
CC1=C(C(=O)[O-])OC(C(=O)NCC2=CC=CC=C2C[NH+]2CCC(C)CC2)=C1	REAL300004360868	0	53	0.0	-57.19	410.91	11.46	-45.73
CC1CC[NH+](CC2=CC=CC=C2CNC(=O)CN2C=C(C(=O)[O-])C=N2)CC1	REAL300004360869	0	53	0.0	-78.93	413.17	10.51	-68.42
CC1CC[NH+](CC2=CC=CC=C2CNC(=O)C2=CC=C(C=CC(=O)[O-])O2)CC1	REAL300004360870	0	54	0.0	-61.43	426.21	12.06	-49.37
CC1CC[NH+](CC2=CC=CC=C2CNC(=O)C2(C(=O)[O-])CC3(CCC3)C2)CC1	REAL300004360871	0	60	0.0	-58.77	439.01	12.17	-46.60
CC1CC[NH+](CC2=CC=CC=C2CNC(=O)C2=CC=C(OCC(=O)[O-])C=C2)CC1	REAL300004360872	0	57	0.0	-68.38	437.70	12.76	-55.62
CC1CC[NH+](CC2=CC=CC=C2CNC(=O)CCSCC(=O)[O-])CC1	REAL300004360873	0	53	0.0	-66.40	415.35	11.61	-54.79
CC1CC[NH+](CC2=CC=CC=C2CNC(=O)C2=CC=C(C(=O)[O-])C=N2)CC1	REAL300004360874	0	52	0.0	-58.53	404.07	10.74	-47.79
CC1CC[NH+](CC2=CC=CC=C2CNC(=O)COCC(=O)[O-])CC1	REAL300004360875	0	50	0.0	-70.90	384.48	10.27	-60.63
CC1CC[NH+](CC2=CC=CC=C2CNC(=O)C2=CC(C(=O)[O-])=NN2C)CC1	REAL300004360876	0	53	0.0	-67.98	410.00	9.26	-58.72
C[C@@H]1C[C@H](C(=O)NCC2=CC=CC=C2C[NH+]2CCC(C)CC2)O[C@H]1C(=O)[O-]	REAL300004360877	0	57	0.0	-70.42	431.66	11.31	-59.11
CC1CC[NH+](CC2=CC=CC=C2CNC(=O)C(C)(C)CCC(=O)[O-])CC1	REAL300004360878	0	58	0.0	-76.51	425.89	11.03	-65.48
CC1CC[NH+](CC2=CC=CC=C2CNC(=O)C2=CC=C(CC(=O)[O-])C=C2)CC1	REAL300004360879	0	56	0.0	-63.48	428.88	13.24	-50.24
CC1CC[NH+](CC2=CC=CC=C2CNC(=O)C2=CC=C(C=CC(=O)[O-])C=C2)CC1	REAL300004360880	0	57	0.0	-70.70	438.76	13.75	-56.95
CC1CC[NH+](CC2=CC=CC=C2CNC(=O)C=CC2=CC(C(=O)[O-])=CO2)CC1	REAL300004360881	0	54	0.0	-69.60	425.73	11.91	-57.69
CC1CC[NH+](CC2=CC=CC=C2CNC(=O)C2=CC=CC=C2CCC(=O)[O-])CC1	REAL300004360882	0	59	0.0	-74.74	441.20	13.97	-60.77
CC1CC[NH+](CC2=CC=CC=C2CNC(=O)C=CC2=CC=C(C(=O)[O-])O2)CC1	REAL300004360883	0	54	0.0	-65.42	427.24	12.28	-53.14
CC1CC[NH+](CC2=CC=CC=C2CNC(=O)[C@H]2CC[C@@H](C(=O)[O-])C2)CC1	REAL300004360884	0	56	0.0	-75.30	413.95	11.98	-63.32
CC1=CC=C(C(=O)NCC2=CC=CC=C2C[NH+]2CCC(C)CC2)C=C1C(=O)[O-]	REAL300004360885	0	56	0.0	-77.00	426.06	13.10	-63.90
CC1CC[NH+](CC2=CC=CC=C2CNC(=O)C2=CN=CC(C(=O)[O-])=C2)CC1	REAL300004360886	0	52	0.0	-68.39	401.88	10.67	-57.72
CC1=NC=C(C(=O)[O-])C=C1C(=O)NCC1=CC=CC=C1C[NH+]1CCC(C)CC1	REAL300004360887	0	55	0.0	-55.87	418.05	11.33	-44.54
CC1CC[NH+](CC2=CC=CC=C2CNC(=O)CN2C=CC(C(=O)[O-])=N2)CC1	REAL300004360888	0	53	0.0	-91.90	411.60	10.59	-81.31
CC1CC[NH+](CC2=CC=CC=C2CNC(=O)CCCN2C=CC(C(=O)[O-])=N2)CC1	REAL300004360889	0	59	0.0	-91.89	455.24	11.95	-79.94
CC1CC[NH+](CC2=CC=CC=C2CNC(=O)[C@H]2CC[C@H]2C(=O)[O-])CC1	REAL300004360890	0	53	0.0	-72.70	389.72	11.52	-61.18
CC1CC[NH+](CC2=CC=CC=C2CNC(=O)[C@H]2CC[C@@H](CCC(=O)[O-])O2)CC1	REAL300004360891	0	60	0.0	-75.77	450.21	12.37	-63.40
CC1CC[NH+](CC2=CC=CC=C2CNC(=O)CC[C@@H]2C[C@H](C(=O)[O-])CO2)CC1	REAL300004360892	0	60	0.0	-72.03	448.18	11.21	-60.82
CC1CC[NH+](CC2=CC=CC=C2CNC(=O)[C@H]2CC[C@H]2C(=O)[O-])CC1	REAL300004360893	0	53	0.0	-72.70	389.72	11.52	-61.18
CC1CC[NH+](CC2=CC=CC=C2CNC(=O)[C@H]2C[C@H]2C(=O)[O-])CC1	REAL300004360894	0	50	0.0	-72.45	380.19	10.93	-61.52
CC1=C(C(=O)NCC2=CC=CC=C2C[NH+]2CCC(C)CC2)OC(C(=O)[O-])=C1	REAL300004360895	0	53	0.0	-57.39	410.90	11.55	-45.84
CC1CC[NH+](CC2=CC=CC=C2CNC(=O)[C@@H]2C3C=CC(CC3)[C@@H]2C(=O)[O-])CC1	REAL300004360896	0	61	0.0	-57.28	430.25	13.72	-43.56
CCC(C(=O)[O-])C(=O)NCC1=CC=CC=C1C[NH+]1CCC(C)CC1	REAL300004360897	0	52	0.0	-44.81	392.72	9.93	-34.88
CC(C)C(C(=O)[O-])C(=O)NCC1=CC=CC=C1C[NH+]1CCC(C)CC1	REAL300004360898	0	55	0.0	-44.71	408.80	10.49	-34.22
CC1CC[NH+](CC2=CC=CC=C2CNC(=O)[C@H]2CCCC[C@H]2C(=O)[O-])CC1	REAL300004360899	0	59	0.0	-59.06	418.84	13.19	-45.87
CC1CC[NH+](CC2=CC=CC=C2CNC(=O)CN2CCCC(C(=O)[O-])C2)CC1	REAL300004360900	1	61	0.0	-65.01	444.29	10.47	-54.54
CC1CC[NH+](CC2=CC=CC=C2CNC(=O)[C@@H]2C[C@H]2C(=O)[O-])CC1	REAL300004360901	0	50	0.0	-66.29	381.12	10.85	-55.44
CC1CC[NH+](CC2=CC=CC=C2CNC(=O)C2CC3(CC3C(=O)[O-])C2)CC1	REAL300004360902	0	57	0.0	-76.75	428.99	11.80	-64.95
CC1CC[NH+](CC2=CC=CC=C2CNC(=O)[C@H]2C[C@@H](C(=O)[O-])C2)CC1	REAL300004360903	0	53	0.0	-64.75	401.08	10.75	-54.00
CC(C)[C@@]1(C(=O)[O-])C[C@@H]1C(=O)NCC1=CC=CC=C1C[NH+]1CCC(C)CC1	REAL300004360904	0	59	0.0	-73.38	442.21	12.80	-60.58
CC1=CC=C(C(=O)[O-])C=C1C(=O)NCC1=CC=CC=C1C[NH+]1CCC(C)CC1	REAL300004360905	0	56	0.0	-57.45	422.87	13.01	-44.44
CC1CC[NH+](CC2=CC=CC=C2CNC(=O)C2CC(C)(C(=O)[O-])C2)CC1	REAL300004360906	0	56	0.0	-65.43	417.09	10.89	-54.54
CC1CC[NH+](CC2=CC=CC=C2CNC(=O)C2=C(C(=O)[O-])SC=C2)CC1	REAL300004360907	0	50	0.0	-70.49	393.37	12.46	-58.03
CC1CC[NH+](CC2=CC=CC=C2CNC(=O)C2=CC(C(=O)[O-])=NN2)CC1	REAL300004360908	0	50	0.0	-71.77	390.52	8.90	-62.87
CC1=C(C(=O)[O-])C=NC=C1C(=O)NCC1=CC=CC=C1C[NH+]1CCC(C)CC1	REAL300004360909	0	55	0.0	-68.67	412.48	11.09	-57.58
CCCC(C(=O)[O-])C(=O)NCC1=CC=CC=C1C[NH+]1CCC(C)CC1	REAL300004360910	0	55	0.0	-41.31	408.61	10.75	-30.56
CC1=CC(C(=O)[O-])=CC=C1C(=O)NCC1=CC=CC=C1C[NH+]1CCC(C)CC1	REAL300004360911	0	56	0.0	-69.63	422.83	13.01	-56.62
CC1CC[NH+](CC2=CC=CC=C2CNC(=O)C2CC3(CC(C(=O)[O-])C3)C2)CC1	REAL300004360912	0	60	0.0	-75.43	448.87	12.33	-63.10
COC1=CC(C(=O)[O-])=NC(C(=O)NCC2=CC=CC=C2C[NH+]2CCC(C)CC2)=C1	REAL300004360913	0	56	0.0	-53.36	434.53	10.05	-43.31
CC1CC[NH+](CC2=CC=CC=C2CNC(=O)C2=CC=C(C(=O)[O-])N2C)CC1	REAL300004360914	0	54	0.0	-70.40	410.09	10.80	-59.60
CC1CC[NH+](CC2=CC=CC=C2CNC(=O)C2(C(=O)[O-])CC=CC2)CC1	REAL300004360915	0	54	0.0	-62.15	404.37	11.01	-51.14
CC1CC[NH+](CC2=CC=CC=C2CNC(=O)C2=CC=C(CCC(=O)[O-])C=C2)CC1	REAL300004360916	0	59	0.0	-67.70	450.29	14.04	-53.66
CC1=NNC(C(=O)NCC2=CC=CC=C2C[NH+]2CCC(C)CC2)=C1C(=O)[O-]	REAL300004360917	0	53	0.0	-67.41	402.04	10.35	-57.06
CC1CC[NH+](CC2=CC=CC=C2CNC(=O)CC2(CC(=O)[O-])CC2)CC1	REAL300004360918	0	56	0.0	-66.51	415.71	12.15	-54.36
CC1CC[NH+](CC2=CC=CC=C2CNC(=O)C2=CSC(C(=O)[O-])=N2)CC1	REAL300004360919	0	49	0.0	-53.09	396.32	9.62	-43.47
COC(C(=O)[O-])C(=O)NCC1=CC=CC=C1C[NH+]1CCC(C)CC1	REAL300004360920	0	50	0.0	-57.85	381.66	10.13	-47.72
CC1CC[NH+](CC2=CC=CC=C2CNC(=O)[C@@]2(C)C[C@H]2C(=O)[O-])CC1	REAL300004360921	0	53	0.0	-79.62	397.31	11.63	-67.99
CC1=C(C(=O)NCC2=CC=CC=C2C[NH+]2CCC(C)CC2)C=C(C(=O)[O-])S1	REAL300004360922	0	53	0.0	-58.29	417.11	12.32	-45.97
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CC1CC[NH+](CC2=CC=CC=C2CNC(=O)CCC2=CC=CN=C2C(=O)[O-])CC1	REAL300004360924	0	58	0.0	-75.36	439.32	11.89	-63.47
CC1CC[NH+](CC2=CC=CC=C2CNC(=O)C23CC(C(=O)[O-])(C2)CO3)CC1	REAL300004360925	0	55	0.0	-64.70	417.68	9.16	-55.54
CC(C(=O)[O-])C(=O)NCC1=CC=CC=C1C[NH+]1CCC(C)CC1	REAL300004360926	0	49	0.0	-65.20	368.19	11.04	-54.16
CC1CC[NH+](CC2=CC=CC=C2CNC(=O)/C=C/C2=CC=C(C(=O)[O-])C=C2)CC1	REAL300004360927	0	57	0.0	-74.25	441.18	13.66	-60.59
CC1CC1(C(=O)[O-])C(=O)NCC1=CC=CC=C1C[NH+]1CCC(C)CC1	REAL300004360928	0	53	0.0	-42.78	394.41	10.76	-32.02
CC1CC[NH+](CC2=CC=CC=C2CNC(=O)C2(C(=O)[O-])CC3(CCC3)C2)CC1	REAL300004360929	0	60	0.0	-58.77	439.01	12.17	-46.60
CC1CC[NH+](CC2=CC=CC=C2CNC(=O)C2=C(C(=O)[O-])C=NN2C)CC1	REAL300004360930	0	53	0.0	-76.89	413.62	8.94	-67.95
CC1CC[NH+](CC2=CC=CC=C2CNC(=O)C2=CC3=C(N2)C(C(=O)[O-])=CO3)CC1	REAL300004360931	0	54	0.0	-61.44	422.96	10.67	-50.77
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CC1CC[NH+](CC2=CC=CC=C2CNC(=O)C=CC2=CC=C(C(=O)[O-])N=C2)CC1	REAL300004360933	0	56	0.0	-75.38	436.94	11.88	-63.50
C=C1CCC1(C(=O)[O-])C(=O)NCC1=CC=CC=C1C[NH+]1CCC(C)CC1	REAL300004360934	0	54	0.0	-58.56	408.03	10.93	-47.63
CC1CC[NH+](CC2=CC=CC=C2CNC(=O)C2=CC(C(=O)[O-])=CS2)CC1	REAL300004360935	0	50	0.0	-70.75	399.95	11.47	-59.28
CC1CC[NH+](CC2=CC=CC=C2CNC(=O)[C@@H]2[C@H]3CC[C@H](O3)[C@@H]2C(=O)[O-])CC1	REAL300004360936	0	58	0.0	-73.02	429.18	10.26	-62.76
CC(C)[C@]1(C(=O)NCC2=CC=CC=C2C[NH+]2CCC(C)CC2)C[C@H]1C(=O)[O-]	REAL300004360937	0	59	0.0	-78.25	439.16	12.74	-65.51
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CC1CC[NH+](CC2=CC=CC=C2CNC(=O)CC2=CC(C(=O)[O-])=CS2)CC1	REAL300004360939	0	53	0.0	-73.37	421.78	12.23	-61.14
CC1CC[NH+](CC2=CC=CC=C2CNC(=O)CC2=CC=C(C(=O)[O-])C(F)=C2)CC1	REAL300004360940	0	56	0.0	-84.80	434.76	13.13	-71.67
CC1CC[NH+](CC2=CC=CC=C2CNC(=O)[C@H]2[C@@H](C(=O)[O-])C2(C)C)CC1	REAL300004360941	0	56	0.0	-69.58	413.33	12.01	-57.57
CC1CC[NH+](CC2=CC=CC=C2CNC(=O)C23CCC(C(=O)[O-])(CC2)CC3)CC1	REAL300004360942	0	63	0.0	-74.61	451.51	12.36	-62.25
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COC1=CN=CC(CNC(=O)C[N@H+]2CCCC(C(=O)[O-])C2)=C1	REAL300004361036	1	43	0.0	-51.11	341.13	4.90	-46.21
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CN1C=C[NH+]=C1N1CCC(NC(=O)C2=CC=C(C(=O)[O-])C=C2)CC1	REAL300004361435	1	44	0.0	-68.94	356.20	8.49	-60.45
CN1C=C[NH+]=C1N1CCC(NC(=O)C2=CC=CC(OCC(=O)[O-])=C2)CC1	REAL300004361436	1	48	0.0	-74.35	380.86	8.81	-65.54
CN1C=C[NH+]=C1N1CCC(NC(=O)C2=CC=CC(C(=O)[O-])=C2)CC1	REAL300004361437	1	44	0.0	-77.25	356.21	8.49	-68.76
CN1C=C[NH+]=C1N1CCC(NC(=O)C2=CC=C(C(=O)[O-])S2)CC1	REAL300004361438	1	41	0.0	-63.65	344.08	7.71	-55.94
CN1C=C[NH+]=C1N1CCC(NC(=O)C2=CC=CC(C(=O)[O-])=N2)CC1	REAL300004361439	1	43	0.0	-61.67	347.90	6.82	-54.85
CC(SC1=CC=CC=C1C(=O)NC1CCN(C2=[NH+]C=CN2C)CC1)C(=O)[O-]	REAL300004361440	1	51	0.0	-74.77	402.61	10.32	-64.45
CN1C=C[NH+]=C1N1CCC(NC(=O)CCC2=CC=C(C(=O)[O-])C=C2)CC1	REAL300004361441	1	50	0.0	-73.14	395.87	10.02	-63.12
CN1C=C[NH+]=C1N1CCC(NC(=O)C2=CC=NC(C(=O)[O-])=C2)CC1	REAL300004361442	1	43	0.0	-79.48	345.87	6.78	-72.70
CN1C=C[NH+]=C1N1CCC(NC(=O)C=CC2=CC=C(C(=O)[O-])C=C2)CC1	REAL300004361443	1	48	0.0	-72.60	384.32	9.72	-62.88
CN1C=C[NH+]=C1N1CCC(NC(=O)C2=CC(C(=O)[O-])=CC([N+](=O)[O-])=C2)CC1	REAL300004361444	1	46	0.0	-58.07	377.95	9.22	-48.85
CN1C=C[NH+]=C1N1CCC(NC(=O)C2=CC(C(=O)[O-])=CC([N+](=O)[O-])=C2)CC1	REAL300004361445	1	46	0.0	-58.07	377.95	9.22	-48.85
CN1C=C[NH+]=C1N1CCC(NC(=O)C2=CC(C(=O)[O-])=NN2C2=CC=CC=C2)CC1	REAL300004361446	1	51	0.0	-81.31	407.50	10.13	-71.18
CN1C=C[NH+]=C1N1CCC(NC(=O)C2=CC=C(C(=O)[O-])O2)CC1	REAL300004361447	1	41	0.0	-60.49	336.23	6.93	-53.56
CN1C=C[NH+]=C1N1CCC(NC(=O)CCC2=CC=CC=C2C(=O)[O-])CC1	REAL300004361448	1	50	0.0	-67.12	387.32	9.76	-57.36
CC1=CC(C(=O)NC2CCN(C3=[NH+]C=CN3C)CC2)=CC(C)=C1OCC(=O)[O-]	REAL300004361449	1	54	0.0	-70.80	424.89	10.39	-60.41
CN1C=C[NH+]=C1N1CCC(NC(=O)CC2=CC=CC(C(=O)[O-])=C2)CC1	REAL300004361450	1	47	0.0	-76.13	374.46	9.20	-66.93
CN1C=C[NH+]=C1N1CCC(NC(=O)C2CCCC(C(=O)[O-])C2)CC1	REAL300004361451	1	50	0.0	-75.75	369.40	8.62	-67.13
CN1C=C[NH+]=C1N1CCC(NC(=O)C2=CC=C(C(=O)[O-])N=C2)CC1	REAL300004361452	1	43	0.0	-69.52	345.67	6.76	-62.76
CN1C=C[NH+]=C1N1CCC(NC(=O)C2=CC=C(C(=O)[O-])C=N2)CC1	REAL300004361453	1	43	0.0	-61.19	347.19	6.81	-54.38
CN1C=C[NH+]=C1N1CCC(NC(=O)CC(C)(C)CC(=O)[O-])CC1	REAL300004361454	1	49	0.0	-67.19	358.94	7.97	-59.22
CN1C=C[NH+]=C1N1CCC(NC(=O)C2=CC=C(C(=O)[O-])C=C2F)CC1	REAL300004361455	1	44	0.0	-68.57	362.71	8.33	-60.24
CN1C=C[NH+]=C1N1CCC(NC(=O)C2=CN=C(C(=O)[O-])C=N2)CC1	REAL300004361456	1	42	0.0	-62.95	351.17	4.68	-58.27
CN1C=C[NH+]=C1N1CCC(NC(=O)[C@H]2CC[C@H](C(=O)[O-])CC2)CC1	REAL300004361457	1	50	0.0	-68.60	375.88	8.76	-59.84
CN1C=C[NH+]=C1N1CCC(NC(=O)C2CCC(C(=O)[O-])CC2)CC1	REAL300004361458	1	50	0.0	-70.29	368.06	8.61	-61.68
CN1C=C[NH+]=C1N1CCC(NC(=O)CC2=CC=C(C(=O)[O-])C=C2)CC1	REAL300004361459	1	47	0.0	-77.96	374.47	9.21	-68.75
CN1C=C[NH+]=C1N1CCC(NC(=O)CN2C=C(C(=O)[O-])N=N2)CC1	REAL300004361460	1	43	0.0	-79.73	351.62	5.20	-74.53
CC1=NC(C(=O)NC2CCN(C3=[NH+]C=CN3C)CC2)=CC=C1C(=O)[O-]	REAL300004361461	1	46	0.0	-60.98	363.46	7.33	-53.65
CN1C=C[NH+]=C1N1CCC(NC(=O)C2=CC=C(C(=O)[O-])C=C2)CC1	REAL300004361462	1	44	0.0	-68.94	356.20	8.49	-60.45
CN1C=C[NH+]=C1N1CCC(NC(=O)[C@H]2CC[C@@H](C(=O)[O-])C2)CC1	REAL300004361463	1	47	0.0	-73.61	358.19	8.07	-65.54
CN1C=C[NH+]=C1N1CCC(NC(=O)C2=CC=CC(CC(=O)[O-])=C2)CC1	REAL300004361464	1	47	0.0	-71.57	371.98	9.30	-62.27
CN1C=C[NH+]=C1N1CCC(NC(=O)C2=C(CC(=O)[O-])OC=C2)CC1	REAL300004361465	1	44	0.0	-71.12	352.24	7.45	-63.67
CC1=COC(CC(=O)[O-])=C1C(=O)NC1CCN(C2=[NH+]C=CN2C)CC1	REAL300004361466	1	47	0.0	-70.76	379.09	8.08	-62.68
CN1C=C[NH+]=C1N1CCC(NC(=O)C2=CC(C(=O)[O-])=CC=N2)CC1	REAL300004361467	1	43	0.0	-67.18	347.38	6.83	-60.35
CN1C=C[NH+]=C1N1CCC(NC(=O)C23CC(C(=O)[O-])(C2)C3)CC1	REAL300004361468	1	45	0.0	-67.46	353.17	8.09	-59.37
CN1C=C[NH+]=C1N1CCC(NC(=O)C2(C(=O)[O-])CCC2)CC1	REAL300004361469	1	44	0.0	-56.09	336.58	7.62	-48.47
CN1C=C[NH+]=C1N1CCC(NC(=O)CC2CCC(C(=O)[O-])CC2)CC1	REAL300004361470	1	53	0.0	-66.71	387.44	9.28	-57.43
CN1C=C[NH+]=C1N1CCC(NC(=O)C23CCC(C(=O)[O-])(CC2)C3)CC1	REAL300004361471	1	51	0.0	-75.40	383.90	8.93	-66.47
CN1C=C[NH+]=C1N1CCC(NC(=O)C23CCC(C(=O)[O-])(CC2)CC3)CC1	REAL300004361472	1	54	0.0	-70.49	393.38	9.45	-61.04
CN1C=C[NH+]=C1N1CCC(NC(=O)CC(C)(C)CC(=O)[O-])CC1	REAL300004361473	1	49	0.0	-67.19	358.94	7.97	-59.22
CC(CC(=O)[O-])CC(=O)NC1CCN(C2=[NH+]C=CN2C)CC1	REAL300004361474	1	46	0.0	-69.11	349.20	7.59	-61.52
CN1C=C[NH+]=C1N1CCC(NC(=O)C2=CC=NC3=C(C(=O)[O-])C=NN32)CC1	REAL300004361475	1	46	0.0	-73.47	371.60	7.82	-65.65
CN1C=C[NH+]=C1N1CCC(NC(=O)C2=C(CC(=O)[O-])C3=CC=CC=C3N2)CC1	REAL300004361476	1	51	0.0	-76.12	401.94	9.25	-66.87
CN1C=C[NH+]=C1N1CCC(NC(=O)C2=NOC(C(=O)[O-])=C2)CC1	REAL300004361477	1	40	0.0	-58.84	339.06	5.84	-53.00
CN1C=C[NH+]=C1N1CCC(NC(=O)C2(C(=O)[O-])CCCC2)CC1	REAL300004361478	1	47	0.0	-58.24	362.35	7.92	-50.32
CN1C=C[NH+]=C1N1CCC(NC(=O)CC2CCCC3=CC=C(C(=O)[O-])C=C32)CC1	REAL300004361479	1	57	0.0	-68.95	428.67	11.45	-57.50
CC1=C(C(=O)NC2CCN(C3=[NH+]C=CN3C)CC2)C=C(C(=O)[O-])O1	REAL300004361480	1	44	0.0	-64.21	352.87	7.67	-56.54
CC1=C(C(=O)[O-])OC(C(=O)NC2CCN(C3=[NH+]C=CN3C)CC2)=C1	REAL300004361481	1	44	0.0	-60.99	354.14	7.51	-53.48
CN1C=C[NH+]=C1N1CCC(NC(=O)CN2C=C(C(=O)[O-])C=N2)CC1	REAL300004361482	1	44	0.0	-76.17	356.55	6.68	-69.49
CN1C=C[NH+]=C1N1CCC(NC(=O)C2=CC=C(C=CC(=O)[O-])O2)CC1	REAL300004361483	1	45	0.0	-63.58	377.74	7.85	-55.73
CN1C=C[NH+]=C1N1CCC(NC(=O)C2(C(=O)[O-])CC3(CCC3)C2)CC1	REAL300004361484	1	51	0.0	-55.25	380.21	9.31	-45.94
CN1C=C[NH+]=C1N1CCC(NC(=O)C2=CC=C(OCC(=O)[O-])C=C2)CC1	REAL300004361485	1	48	0.0	-68.38	387.21	8.78	-59.60
CN1C=C[NH+]=C1N1CCC(NC(=O)C2CC(C(=O)[O-])=NN2C2=CC=CC=C2)CC1	REAL300004361486	1	53	0.0	-76.06	417.88	9.07	-66.99
CN1C=C[NH+]=C1N1CCC(NC(=O)CCSCC(=O)[O-])CC1	REAL300004361487	1	44	0.0	-66.21	359.62	7.72	-58.49
CN1C=C[NH+]=C1N1CCC(NC(=O)C2=CC=C(C(=O)[O-])C=N2)CC1	REAL300004361488	1	43	0.0	-61.19	347.19	6.81	-54.38
CN1C=C[NH+]=C1N1CCC(NC(=O)C2=CC(C(=O)[O-])=NN2C)CC1	REAL300004361489	1	44	0.0	-68.90	352.26	6.18	-62.72
C[C@@H]1C[C@H](C(=O)NC2CCN(C3=[NH+]C=CN3C)CC2)O[C@H]1C(=O)[O-]	REAL300004361490	1	48	0.0	-74.62	371.97	8.02	-66.60
CN1C=C[NH+]=C1N1CCC(NC(=O)C(C)(C)CCC(=O)[O-])CC1	REAL300004361491	1	49	0.0	-71.83	374.18	8.04	-63.79
CN1C=C[NH+]=C1N1CCC(NC(=O)C2=CC=C(CC(=O)[O-])C=C2)CC1	REAL300004361492	1	47	0.0	-66.43	378.39	9.25	-57.18
CN1C=C[NH+]=C1N1CCC(NC(=O)C2=CC=C(C=CC(=O)[O-])C=C2)CC1	REAL300004361493	1	48	0.0	-70.19	388.29	9.77	-60.42
CN1C=C[NH+]=C1N1CCC(NC(=O)C=CC2=CC(C(=O)[O-])=CO2)CC1	REAL300004361494	1	45	0.0	-69.20	368.87	7.99	-61.21
CN1C=C[NH+]=C1N1CCC(NC(=O)C2=CC=CC=C2CCC(=O)[O-])CC1	REAL300004361495	1	50	0.0	-72.90	384.78	10.08	-62.82
CN1C=C[NH+]=C1N1CCC(NC(=O)COCC2=C(C(=O)[O-])N=CO2)CC1	REAL300004361496	1	47	0.0	-77.89	382.57	4.28	-73.61
CN1C=C[NH+]=C1N1CCC(NC(=O)C=CC2=CC=C(C(=O)[O-])O2)CC1	REAL300004361497	1	45	0.0	-66.88	370.40	8.34	-58.54
CN1C=C[NH+]=C1N1CCC(NC(=O)[C@H]2CC[C@@H](C(=O)[O-])C2)CC1	REAL300004361498	1	47	0.0	-73.61	358.19	8.07	-65.54
CC1=CC=C(C(=O)NC2CCN(C3=[NH+]C=CN3C)CC2)C=C1C(=O)[O-]	REAL300004361499	1	47	0.0	-76.80	365.78	9.08	-67.72
CN1C=C[NH+]=C1N1CCC(NC(=O)C2=CN=CC(C(=O)[O-])=C2)CC1	REAL300004361500	1	43	0.0	-69.92	344.95	6.74	-63.18
CC1=NC=C(C(=O)[O-])C=C1C(=O)NC1CCN(C2=[NH+]C=CN2C)CC1	REAL300004361501	1	46	0.0	-59.29	361.18	7.38	-51.91
CN1C=C[NH+]=C1N1CCC(NC(=O)CN2C=CC(C(=O)[O-])=N2)CC1	REAL300004361502	1	44	0.0	-86.23	355.86	6.70	-79.53
CN1C=C[NH+]=C1N1CCC(NC(=O)CCCN2C=CC(C(=O)[O-])=N2)CC1	REAL300004361503	1	50	0.0	-85.85	405.90	8.01	-77.84
CN1C=C[NH+]=C1N1CCC(NC(=O)[C@H]2CC[C@H]2C(=O)[O-])CC1	REAL300004361504	1	44	0.0	-61.91	346.70	7.18	-54.73
CN1C=C[NH+]=C1N1CCC(NC(=O)[C@H]2CC[C@@H](CCC(=O)[O-])O2)CC1	REAL300004361505	1	51	0.0	-75.48	393.37	8.45	-67.03
CN1C=C[NH+]=C1N1CCC(NC(=O)CC[C@@H]2C[C@H](C(=O)[O-])CO2)CC1	REAL300004361506	1	51	0.0	-68.38	399.05	7.27	-61.11
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CN1C=C[NH+]=C1N1CCC(NC(=O)[C@@]2(C)C[C@H]2C(=O)[O-])CC1	REAL300004361536	1	44	0.0	-76.23	339.85	8.51	-67.72
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CN1C=C[NH+]=C1N1CCC(NC(=O)C2(C(=O)[O-])CC3(CCC3)C2)CC1	REAL300004361546	1	51	0.0	-55.25	380.21	9.31	-45.94
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CN1C=C[NH+]=C1N1CCC(NC(=O)C2=CC(C(=O)[O-])=CS2)CC1	REAL300004361554	1	41	0.0	-72.93	343.00	7.56	-65.37
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O=C([O-])C1=NN(C2=CC=CC=C2)C(C(=O)NCC2CC[NH+](C3CC3)CC2)C1	REAL300004361611	0	53	0.0	-83.58	409.03	9.20	-74.38
O=C([O-])CSCCC(=O)NCC1CC[NH+](C2CC2)CC1	REAL300004361612	0	44	0.0	-71.36	350.69	7.82	-63.54
O=C([O-])C1=CC=C(C(=O)NCC2CC[NH+](C3CC3)CC2)N=C1	REAL300004361613	0	43	0.0	-64.02	338.29	6.89	-57.13
CN1N=C(C(=O)[O-])C=C1C(=O)NCC1CC[NH+](C2CC2)CC1	REAL300004361614	0	44	0.0	-70.76	347.73	6.50	-64.26
C[C@@H]1C[C@H](C(=O)NCC2CC[NH+](C3CC3)CC2)O[C@H]1C(=O)[O-]	REAL300004361615	0	48	0.0	-80.89	367.67	8.34	-72.55
O=C([O-])CC1=CC=C(C(=O)NCC2CC[NH+](C3CC3)CC2)C=C1	REAL300004361616	0	47	0.0	-71.57	367.49	9.60	-61.97
O=C([O-])C=CC1=CC=C(C(=O)NCC2CC[NH+](C3CC3)CC2)C=C1	REAL300004361617	0	48	0.0	-75.13	377.38	10.12	-65.01
O=C([O-])C1=COC(C=CC(=O)NCC2CC[NH+](C3CC3)CC2)=C1	REAL300004361618	0	45	0.0	-74.57	359.96	8.06	-66.51
O=C([O-])CCC1=CC=CC=C1C(=O)NCC1CC[NH+](C2CC2)CC1	REAL300004361619	0	50	0.0	-82.02	375.84	10.17	-71.85
O=C([O-])C1=C(COCC(=O)NCC2CC[NH+](C3CC3)CC2)OC=N1	REAL300004361620	0	47	0.0	-84.95	373.64	4.36	-80.59
O=C([O-])C1=CC=C(C=CC(=O)NCC2CC[NH+](C3CC3)CC2)O1	REAL300004361621	0	45	0.0	-69.63	361.49	8.43	-61.20
CC1=CC=C(C(=O)NCC2CC[NH+](C3CC3)CC2)C=C1C(=O)[O-]	REAL300004361622	0	47	0.0	-86.44	360.90	9.26	-77.18
O=C([O-])C1=CN=CC(C(=O)NCC2CC[NH+](C3CC3)CC2)=C1	REAL300004361623	0	43	0.0	-76.64	336.01	6.83	-69.81
CC1=NC=C(C(=O)[O-])C=C1C(=O)NCC1CC[NH+](C2CC2)CC1	REAL300004361624	0	46	0.0	-60.36	352.29	7.49	-52.87
O=C([O-])C1=NN(CC(=O)NCC2CC[NH+](C3CC3)CC2)C=C1	REAL300004361625	0	44	0.0	-93.62	346.93	6.80	-86.82
O=C([O-])C1=NN(CCCC(=O)NCC2CC[NH+](C3CC3)CC2)C=C1	REAL300004361626	0	50	0.0	-93.47	390.54	8.17	-85.30
O=C([O-])CC[C@@H]1CC[C@H](C(=O)NCC2CC[NH+](C3CC3)CC2)O1	REAL300004361627	0	51	0.0	-82.89	382.41	8.46	-74.43
O=C(CC[C@@H]1C[C@H](C(=O)[O-])CO1)NCC1CC[NH+](C2CC2)CC1	REAL300004361628	0	51	0.0	-75.20	381.65	7.33	-67.87
CC1=C(C(=O)NCC2CC[NH+](C3CC3)CC2)OC(C(=O)[O-])=C1	REAL300004361629	0	44	0.0	-61.80	345.12	7.70	-54.10
O=C([O-])[C@H]1C2C=CC(CC2)[C@H]1C(=O)NCC1CC[NH+](C2CC2)CC1	REAL300004361630	0	52	0.0	-67.19	376.97	9.90	-57.29
O=C([O-])[C@@H]1CCCC[C@@H]1C(=O)NCC1CC[NH+](C2CC2)CC1	REAL300004361631	0	50	0.0	-78.42	354.23	9.39	-69.03
O=C(CN1CCCC(C(=O)[O-])C1)NCC1CC[NH+](C2CC2)CC1	REAL300004361632	1	52	0.0	-71.97	380.04	6.68	-65.29
O=C([O-])C1(C(=O)NCC2CC[NH+](C3CC3)CC2)CC1C1=CC=CC=C1	REAL300004361633	0	51	0.0	-54.20	380.77	10.45	-43.75
O=C([O-])CC1=C(C(=O)NCC2CC[NH+](C3CC3)CC2)NC2=CC=CC=C21	REAL300004361634	0	51	0.0	-82.74	397.44	9.54	-73.20
O=C([O-])C1=CN(CC(=O)NCC2CC[NH+](C3CC3)CC2)C2=CC=CC=C12	REAL300004361635	0	51	0.0	-93.10	398.87	10.75	-82.35
O=C([O-])C1CC12CC(C(=O)NCC1CC[NH+](C3CC3)CC1)C2	REAL300004361636	0	48	0.0	-75.95	364.63	9.04	-66.91
CC(C)[C@@]1(C(=O)[O-])C[C@@H]1C(=O)NCC1CC[NH+](C2CC2)CC1	REAL300004361637	0	50	0.0	-74.94	378.57	9.88	-65.06
CC1=CC=C(C(=O)[O-])C=C1C(=O)NCC1CC[NH+](C2CC2)CC1	REAL300004361638	0	47	0.0	-62.12	356.90	9.31	-52.81
O=C([O-])C1=C(C(=O)NCC2CC[NH+](C3CC3)CC2)C=CS1	REAL300004361639	0	41	0.0	-83.56	333.72	8.76	-74.80
CC1=C(C(=O)[O-])C=NC=C1C(=O)NCC1CC[NH+](C2CC2)CC1	REAL300004361640	0	46	0.0	-74.16	346.52	7.39	-66.77
CC1=CC(C(=O)[O-])=CC=C1C(=O)NCC1CC[NH+](C2CC2)CC1	REAL300004361641	0	47	0.0	-73.85	356.87	9.30	-64.55
O=C([O-])C1=CC=C(C(=O)NCC2CC[NH+](C3CC3)CC2)C(Cl)=C1	REAL300004361642	0	44	0.0	-72.67	357.76	9.33	-63.34
O=C([O-])C1CC2(C1)CC(C(=O)NCC1CC[NH+](C3CC3)CC1)C2	REAL300004361643	0	51	0.0	-75.93	386.27	9.68	-66.25
COC1=CC(C(=O)[O-])=NC(C(=O)NCC2CC[NH+](C3CC3)CC2)=C1	REAL300004361644	0	47	0.0	-58.83	368.73	6.21	-52.62
CN1C(C(=O)[O-])=CC=C1C(=O)NCC1CC[NH+](C2CC2)CC1	REAL300004361645	0	45	0.0	-74.51	343.50	7.83	-66.68
O=C([O-])CCC1=CC=C(C(=O)NCC2CC[NH+](C3CC3)CC2)C=C1	REAL300004361646	0	50	0.0	-73.23	388.89	10.41	-62.82
CC1=NNC(C(=O)NCC2CC[NH+](C3CC3)CC2)=C1C(=O)[O-]	REAL300004361647	0	44	0.0	-78.35	336.40	6.45	-71.90
O=C([O-])C1C(F)(F)C12CC(C(=O)NCC1CC[NH+](C3CC3)CC1)C2	REAL300004361648	0	48	0.0	-72.77	374.93	9.12	-63.65
O=C([O-])C1=NC(C(=O)NCC2CC[NH+](C3CC3)CC2)=CS1	REAL300004361649	0	40	0.0	-58.36	334.95	5.98	-52.38
CC1=C(C(=O)NCC2CC[NH+](C3CC3)CC2)C=C(C(=O)[O-])S1	REAL300004361650	0	44	0.0	-62.94	350.14	8.45	-54.49
O=C([O-])C1=CC2=C(S1)SC(C(=O)NCC1CC[NH+](C3CC3)CC1)=C2	REAL300004361651	0	44	0.0	-75.18	370.66	9.21	-65.97
COC1=CC(C(=O)[O-])=C(Cl)C(C(=O)NCC2CC[NH+](C3CC3)CC2)=C1	REAL300004361652	0	48	0.0	-77.51	382.99	8.52	-68.99
CC1=C(C(=O)[O-])C=CC(F)=C1C(=O)NCC1CC[NH+](C2CC2)CC1	REAL300004361653	0	47	0.0	-67.50	368.64	9.02	-58.48
O=C([O-])C1=C2C=C(C(=O)NCC3CC[NH+](C4CC4)CC3)SC2=CC=C1	REAL300004361654	0	47	0.0	-83.91	380.45	10.11	-73.80
O=C([O-])C1=NC=CC=C1CCC(=O)NCC1CC[NH+](C2CC2)CC1	REAL300004361655	0	49	0.0	-74.87	374.41	8.10	-66.77
O=C([O-])C12CC(C(=O)NCC3CC[NH+](C4CC4)CC3)(C1)OC2	REAL300004361656	0	46	0.0	-67.80	350.66	6.21	-61.59
O=C([O-])C1=CC=C(/C=C/C(=O)NCC2CC[NH+](C3CC3)CC2)C=C1	REAL300004361657	0	48	0.0	-77.76	375.40	9.81	-67.95
O=C([O-])C1(C(=O)NCC2CC[NH+](C3CC3)CC2)CC2(CCC2)C1	REAL300004361658	0	51	0.0	-54.90	376.46	9.52	-45.38
CN1N=CC(C(=O)[O-])=C1C(=O)NCC1CC[NH+](C2CC2)CC1	REAL300004361659	0	44	0.0	-73.97	351.26	6.26	-67.71
O=C([O-])C1=CSC2=C1NC(C(=O)NCC1CC[NH+](C3CC3)CC1)=C2	REAL300004361660	0	45	0.0	-63.81	366.05	7.63	-56.18
O=C([O-])C1=CC2=C(C=C(C(=O)NCC3CC[NH+](C4CC4)CC3)N2)S1	REAL300004361661	0	45	0.0	-74.97	366.21	7.77	-67.20
O=C([O-])C1=COC2=C1NC(C(=O)NCC1CC[NH+](C3CC3)CC1)=C2	REAL300004361662	0	45	0.0	-65.63	357.37	6.77	-58.86
CC1=C(C(=O)[O-])C=CC=C1C(=O)NCC1CC[NH+](C2CC2)CC1	REAL300004361663	0	47	0.0	-81.70	351.00	9.19	-72.51
O=C([O-])C1=CC=C(C=CC(=O)NCC2CC[NH+](C3CC3)CC2)C=N1	REAL300004361664	0	47	0.0	-79.01	371.13	8.04	-70.97
O=C([O-])C1=CSC(C(=O)NCC2CC[NH+](C3CC3)CC2)=C1	REAL300004361665	0	41	0.0	-79.58	334.07	7.63	-71.95
O=C([O-])[C@H]1[C@@H]2CC[C@@H](O2)[C@H]1C(=O)NCC1CC[NH+](C2CC2)CC1	REAL300004361666	0	49	0.0	-68.07	365.45	7.22	-60.85
O=C([O-])C1=CC=CC2=C(C(=O)NCC3CC[NH+](C4CC4)CC3)C=CC=C12	REAL300004361667	0	50	0.0	-80.57	376.85	10.70	-69.87
CC(C)[C@]1(C(=O)NCC2CC[NH+](C3CC3)CC2)C[C@H]1C(=O)[O-]	REAL300004361668	0	50	0.0	-63.12	370.29	8.74	-54.38
CC1=CC(C(=O)[O-])=CC=C1CC(=O)NCC1CC[NH+](C2CC2)CC1	REAL300004361669	0	50	0.0	-86.39	386.69	9.98	-76.41
O=C([O-])C1=CSC(CC(=O)NCC2CC[NH+](C3CC3)CC2)=C1	REAL300004361670	0	44	0.0	-83.03	357.07	8.45	-74.58
O=C([O-])C1=CC=C(CC(=O)NCC2CC[NH+](C3CC3)CC2)C=C1F	REAL300004361671	0	47	0.0	-88.32	370.07	9.33	-78.99
O=C([O-])C1=C2CCCCC2=C(C(=O)NCC2CC[NH+](C3CC3)CC2)S1	REAL300004361672	0	51	0.0	-67.13	389.86	10.15	-56.98
O=C([O-])C12CCC(C(=O)NCC3CC[NH+](C4CC4)CC3)(CC1)CC2	REAL300004361673	0	54	0.0	-75.54	384.45	9.53	-66.01
C[N@@H+]1CCCC(C)(C)C1CNC(=O)C1=CC=C(C(=O)[O-])C=C1	REAL300004361674	0	46	0.0	-72.59	333.30	9.41	-63.18
C[N@H+]1CCCC(C)(C)C1CNC(=O)C1=CC=C(C(=O)[O-])C=C1	REAL300004361674	1	46	0.0	-74.92	333.37	8.57	-66.35
C[N@@H+]1CCCC(C)(C)C1CNC(=O)C1=CC=CC(OCC(=O)[O-])=C1	REAL300004361675	0	50	0.0	-81.06	364.34	9.70	-71.36
C[N@H+]1CCCC(C)(C)C1CNC(=O)C1=CC=CC(OCC(=O)[O-])=C1	REAL300004361675	1	50	0.0	-84.18	364.89	8.67	-75.51
C[N@@H+]1CCCC(C)(C)C1CNC(=O)C1=CC=CC(C(=O)[O-])=C1	REAL300004361676	0	46	0.0	-83.75	333.27	9.43	-74.32
C[N@H+]1CCCC(C)(C)C1CNC(=O)C1=CC=CC(C(=O)[O-])=C1	REAL300004361676	1	46	0.0	-87.09	333.81	8.40	-78.69
C[N@@H+]1CCCC(C)(C)C1CNC(=O)C1=CC=C(C(=O)[O-])S1	REAL300004361677	0	43	0.0	-64.44	327.55	8.59	-55.85
C[N@H+]1CCCC(C)(C)C1CNC(=O)C1=CC=C(C(=O)[O-])S1	REAL300004361677	1	43	0.0	-63.56	328.10	7.57	-55.99
C[N@@H+]1CCCC(C)(C)C1CNC(=O)C1=CC=CC(C(=O)[O-])=N1	REAL300004361678	0	45	0.0	-55.18	331.37	7.69	-47.49
C[N@H+]1CCCC(C)(C)C1CNC(=O)C1=CC=CC(C(=O)[O-])=N1	REAL300004361678	1	45	0.0	-50.68	331.93	6.67	-44.01
CC(SC1=CC=CC=C1C(=O)NCC1[N@H+](C)CCCC1(C)C)C(=O)[O-]	REAL300004361679	0	53	0.0	-79.70	387.97	11.25	-68.45
CC(SC1=CC=CC=C1C(=O)NCC1[N@@H+](C)CCCC1(C)C)C(=O)[O-]	REAL300004361679	1	53	0.0	-84.29	386.35	10.14	-74.15
CCOC1=CC(C(=O)NCC2[N@H+](C)CCCC2(C)C)=CC=C1OCC(=O)[O-]	REAL300004361680	0	57	0.0	-78.82	415.42	10.41	-68.41
CCOC1=CC(C(=O)NCC2[N@@H+](C)CCCC2(C)C)=CC=C1OCC(=O)[O-]	REAL300004361680	1	57	0.0	-81.11	415.88	9.35	-71.76
C[N@@H+]1CCCC(C)(C)C1CNC(=O)CCC1=CC=C(C(=O)[O-])C=C1	REAL300004361681	0	52	0.0	-79.39	379.45	10.04	-69.35
C[N@H+]1CCCC(C)(C)C1CNC(=O)CCC1=CC=C(C(=O)[O-])C=C1	REAL300004361681	1	52	0.0	-77.61	379.34	10.92	-66.69
C[N@@H+]1CCCC(C)(C)C1CNC(=O)C1=CC=NC(C(=O)[O-])=C1	REAL300004361682	0	45	0.0	-86.17	329.44	7.69	-78.48
C[N@H+]1CCCC(C)(C)C1CNC(=O)C1=CC=NC(C(=O)[O-])=C1	REAL300004361682	1	45	0.0	-89.65	329.90	6.64	-83.01
C[N@@H+]1CCCC(C)(C)C1CNC(=O)C=CC1=CC=C(C(=O)[O-])C=C1	REAL300004361683	0	50	0.0	-77.96	367.77	10.61	-67.35
C[N@H+]1CCCC(C)(C)C1CNC(=O)C=CC1=CC=C(C(=O)[O-])C=C1	REAL300004361683	1	50	0.0	-79.83	368.33	9.59	-70.24
C[N@@H+]1CCCC(C)(C)C1CNC(=O)CNS(=O)(=O)C1=CC=C(C(=O)[O-])C=C1	REAL300004361684	0	54	0.0	-74.66	411.97	5.79	-68.87
C[N@H+]1CCCC(C)(C)C1CNC(=O)CNS(=O)(=O)C1=CC=C(C(=O)[O-])C=C1	REAL300004361684	1	54	0.0	-77.22	412.01	5.81	-71.41
C[N@@H+]1CCCC(C)(C)C1CNC(=O)C1=CC(C(=O)[O-])=CC([N+](=O)[O-])=C1	REAL300004361685	0	48	0.0	-57.54	361.42	10.09	-47.45
C[N@H+]1CCCC(C)(C)C1CNC(=O)C1=CC(C(=O)[O-])=CC([N+](=O)[O-])=C1	REAL300004361685	1	48	0.0	-56.86	361.97	9.07	-47.79
C[N@@H+]1CCCC(C)(C)C1CNC(=O)C1=CC(C(=O)[O-])=CC([N+](=O)[O-])=C1	REAL300004361686	0	48	0.0	-57.54	361.42	10.09	-47.45
C[N@H+]1CCCC(C)(C)C1CNC(=O)C1=CC(C(=O)[O-])=CC([N+](=O)[O-])=C1	REAL300004361686	1	48	0.0	-56.86	361.97	9.07	-47.79
CC1=C(C(=O)[O-])C=NN1C1=CC=C(C(=O)NCC2[N@H+](C)CCCC2(C)C)C=C1	REAL300004361687	0	56	0.0	-80.07	408.29	11.00	-69.07
CC1=C(C(=O)[O-])C=NN1C1=CC=C(C(=O)NCC2[N@@H+](C)CCCC2(C)C)C=C1	REAL300004361687	1	56	0.0	-83.47	408.81	9.95	-73.52
C[N@@H+]1CCCC(C)(C)C1CNC(=O)C1=CC(C(=O)[O-])=NN1C1=CC=CC=C1	REAL300004361688	0	53	0.0	-72.26	391.60	10.43	-61.83
C[N@H+]1CCCC(C)(C)C1CNC(=O)C1=CC(C(=O)[O-])=NN1C1=CC=CC=C1	REAL300004361688	1	53	0.0	-70.86	392.09	9.33	-61.53
C[N@@H+]1CCCC(C)(C)C1CNC(=O)CCC1=CC=CC=C1C(=O)[O-]	REAL300004361689	0	52	0.0	-68.22	370.60	9.76	-58.46
C[N@H+]1CCCC(C)(C)C1CNC(=O)CCC1=CC=CC=C1C(=O)[O-]	REAL300004361689	1	52	0.0	-62.16	370.64	10.61	-51.55
CC1=CC(C(=O)NCC2[N@H+](C)CCCC2(C)C)=CC(C)=C1OCC(=O)[O-]	REAL300004361690	0	56	0.0	-76.20	406.03	11.16	-65.04
CC1=CC(C(=O)NCC2[N@@H+](C)CCCC2(C)C)=CC(C)=C1OCC(=O)[O-]	REAL300004361690	1	56	0.0	-78.53	408.48	10.39	-68.14
C[N@@H+]1CCCC(C)(C)C1CNC(=O)CC1=CC=CC(C(=O)[O-])=C1	REAL300004361691	0	49	0.0	-79.82	357.93	10.09	-69.73
C[N@H+]1CCCC(C)(C)C1CNC(=O)CC1=CC=CC(C(=O)[O-])=C1	REAL300004361691	1	49	0.0	-83.19	358.05	9.23	-73.96
C[N@@H+]1CCCC(C)(C)C1CNC(=O)C1CCCC(C(=O)[O-])C1	REAL300004361692	0	52	0.0	-78.85	359.77	9.22	-69.63
C[N@H+]1CCCC(C)(C)C1CNC(=O)C1CCCC(C(=O)[O-])C1	REAL300004361692	1	52	0.0	-84.38	359.41	8.62	-75.76
C[N@@H+]1CCCC(C)(C)C1CNC(=O)C1=CC=C(C(=O)[O-])N=C1	REAL300004361693	0	45	0.0	-72.20	329.13	7.65	-64.55
C[N@H+]1CCCC(C)(C)C1CNC(=O)C1=CC=C(C(=O)[O-])N=C1	REAL300004361693	1	45	0.0	-73.63	329.88	6.57	-67.06
C[N@@H+]1CCCC(C)(C)C1CNC(=O)C1=CC=C(C(=O)[O-])C=N1	REAL300004361694	0	45	0.0	-61.76	330.75	7.72	-54.04
C[N@H+]1CCCC(C)(C)C1CNC(=O)C1=CC=C(C(=O)[O-])C=N1	REAL300004361694	1	45	0.0	-60.75	331.21	6.66	-54.09
C[N@@H+]1CCCC(C)(C)C1CNC(=O)C1=CC=C(C(=O)[O-])C=C1F	REAL300004361695	0	46	0.0	-73.59	337.78	9.50	-64.09
C[N@H+]1CCCC(C)(C)C1CNC(=O)C1=CC=C(C(=O)[O-])C=C1F	REAL300004361695	1	46	0.0	-76.21	338.33	8.47	-67.74
C[N@@H+]1CCCC(C)(C)C1CNC(=O)C1=CN=C(C(=O)[O-])C=N1	REAL300004361696	0	44	0.0	-64.96	326.24	5.83	-59.13
C[N@H+]1CCCC(C)(C)C1CNC(=O)C1=CN=C(C(=O)[O-])C=N1	REAL300004361696	1	44	0.0	-64.05	326.79	4.80	-59.25
C[N@@H+]1CCCC(C)(C)C1CNC(=O)[C@H]1CC[C@H](C(=O)[O-])CC1	REAL300004361697	0	52	0.0	-72.78	357.77	9.63	-63.15
C[N@H+]1CCCC(C)(C)C1CNC(=O)[C@H]1CC[C@H](C(=O)[O-])CC1	REAL300004361697	1	52	0.0	-73.55	358.58	8.57	-64.98
C[N@@H+]1CCCC(C)(C)C1CNC(=O)C1CCC(C(=O)[O-])CC1	REAL300004361698	0	52	0.0	-71.95	358.07	9.63	-62.32
C[N@H+]1CCCC(C)(C)C1CNC(=O)C1CCC(C(=O)[O-])CC1	REAL300004361698	1	52	0.0	-71.66	351.58	9.46	-62.20
C[N@@H+]1CCCC(C)(C)C1CNC(=O)CC1=CC=C(C(=O)[O-])C=C1	REAL300004361699	0	49	0.0	-89.29	358.06	9.24	-80.05
C[N@H+]1CCCC(C)(C)C1CNC(=O)CC1=CC=C(C(=O)[O-])C=C1	REAL300004361699	1	49	0.0	-85.86	357.94	10.11	-75.75
C[N@@H+]1CCCC(C)(C)C1CNC(=O)CN1C=C(C(=O)[O-])N=N1	REAL300004361700	0	45	0.0	-86.35	335.07	6.08	-80.27
C[N@H+]1CCCC(C)(C)C1CNC(=O)CN1C=C(C(=O)[O-])N=N1	REAL300004361700	1	45	0.0	-86.45	335.11	6.06	-80.39
CC1=NC(C(=O)NCC2[N@H+](C)CCCC2(C)C)=CC=C1C(=O)[O-]	REAL300004361701	0	48	0.0	-62.33	347.12	8.24	-54.09
CC1=NC(C(=O)NCC2[N@@H+](C)CCCC2(C)C)=CC=C1C(=O)[O-]	REAL300004361701	1	48	0.0	-61.24	347.42	7.18	-54.06
C[N@@H+]1CCCC(C)(C)C1CNC(=O)C1=CC(Br)=CC(C(=O)[O-])=C1	REAL300004361702	0	46	0.0	-75.82	354.55	10.03	-65.79
C[N@H+]1CCCC(C)(C)C1CNC(=O)C1=CC(Br)=CC(C(=O)[O-])=C1	REAL300004361702	1	46	0.0	-78.48	355.09	9.00	-69.48
C[N@@H+]1CCCC(C)(C)C1CNC(=O)C1=CC=C(C(=O)[O-])C=C1	REAL300004361703	0	46	0.0	-72.59	333.30	9.41	-63.18
C[N@H+]1CCCC(C)(C)C1CNC(=O)C1=CC=C(C(=O)[O-])C=C1	REAL300004361703	1	46	0.0	-74.92	333.37	8.57	-66.35
C[N@@H+]1CCCC(C)(C)C1CNC(=O)C1=CC=CC(CC(=O)[O-])=C1	REAL300004361704	0	49	0.0	-77.87	355.44	10.18	-67.69
C[N@H+]1CCCC(C)(C)C1CNC(=O)C1=CC=CC(CC(=O)[O-])=C1	REAL300004361704	1	49	0.0	-79.88	356.00	9.16	-70.72
C[N@@H+]1CCCC(C)(C)C1CNC(=O)C1=CC=CC=C1C1=CC=CC=C1C(=O)[O-]	REAL300004361705	0	56	0.0	-73.53	399.23	12.81	-60.72
C[N@H+]1CCCC(C)(C)C1CNC(=O)C1=CC=CC=C1C1=CC=CC=C1C(=O)[O-]	REAL300004361705	1	56	0.0	-66.58	399.83	11.78	-54.80
C[N@@H+]1CCCC(C)(C)C1CNC(=O)C1=C(CC(=O)[O-])OC=C1	REAL300004361706	0	46	0.0	-76.71	335.71	8.35	-68.36
C[N@H+]1CCCC(C)(C)C1CNC(=O)C1=C(CC(=O)[O-])OC=C1	REAL300004361706	1	46	0.0	-75.03	336.26	7.31	-67.72
CC1=COC(CC(=O)[O-])=C1C(=O)NCC1[N@H+](C)CCCC1(C)C	REAL300004361707	0	49	0.0	-55.33	363.62	8.54	-46.79
CC1=COC(CC(=O)[O-])=C1C(=O)NCC1[N@@H+](C)CCCC1(C)C	REAL300004361707	1	49	0.0	-74.48	363.10	7.94	-66.54
C[N@@H+]1CCCC(C)(C)C1CNC(=O)C1=CC(C(=O)[O-])=CC=N1	REAL300004361708	0	45	0.0	-70.55	330.94	7.74	-62.81
C[N@H+]1CCCC(C)(C)C1CNC(=O)C1=CC(C(=O)[O-])=CC=N1	REAL300004361708	1	45	0.0	-70.63	331.41	6.68	-63.95
C[N@@H+]1CCCC(C)(C)C1CNC(=O)CC1CCC(C(=O)[O-])CC1	REAL300004361709	0	55	0.0	-65.16	369.85	9.23	-55.93
C[N@H+]1CCCC(C)(C)C1CNC(=O)CC1CCC(C(=O)[O-])CC1	REAL300004361709	1	55	0.0	-69.97	369.73	10.10	-59.87
C[N@@H+]1CCCC(C)(C)C1CNC(=O)C12CCC(C(=O)[O-])(CC1)C2	REAL300004361710	0	53	0.0	-82.52	367.22	9.79	-72.73
C[N@H+]1CCCC(C)(C)C1CNC(=O)C12CCC(C(=O)[O-])(CC1)C2	REAL300004361710	1	53	0.0	-82.05	367.25	9.78	-72.27
C[N@@H+]1CCCC(C)(C)C1CNC(=O)C12CCC(C(=O)[O-])(CC1)CC2	REAL300004361711	0	56	0.0	-77.89	376.96	9.46	-68.43
C[N@H+]1CCCC(C)(C)C1CNC(=O)C12CCC(C(=O)[O-])(CC1)CC2	REAL300004361711	1	56	0.0	-77.67	376.95	9.46	-68.21
C[N@@H+]1CCCC(C)(C)C1CNC(=O)C1=CC=NC2=C(C(=O)[O-])C=NN21	REAL300004361712	0	48	0.0	-71.31	353.38	8.81	-62.50
C[N@H+]1CCCC(C)(C)C1CNC(=O)C1=CC=NC2=C(C(=O)[O-])C=NN21	REAL300004361712	1	48	0.0	-68.06	355.82	7.68	-60.38
C[N@@H+]1CCCC(C)(C)C1CNC(=O)C1=C(CC(=O)[O-])C2=CC=CC=C2N1	REAL300004361713	0	53	0.0	-78.29	385.42	10.14	-68.15
C[N@H+]1CCCC(C)(C)C1CNC(=O)C1=C(CC(=O)[O-])C2=CC=CC=C2N1	REAL300004361713	1	53	0.0	-80.43	385.96	9.11	-71.32
C[N@@H+]1CCCC(C)(C)C1CNC(=O)CC1CCCC2=CC=C(C(=O)[O-])C=C21	REAL300004361714	0	59	0.0	-71.80	412.89	11.19	-60.61
C[N@H+]1CCCC(C)(C)C1CNC(=O)CC1CCCC2=CC=C(C(=O)[O-])C=C21	REAL300004361714	1	59	0.0	-67.69	412.08	12.30	-55.39
CC1=C(C(=O)NCC2[N@H+](C)CCCC2(C)C)C=C(C(=O)[O-])O1	REAL300004361715	0	46	0.0	-63.42	336.46	8.61	-54.81
CC1=C(C(=O)NCC2[N@@H+](C)CCCC2(C)C)C=C(C(=O)[O-])O1	REAL300004361715	1	46	0.0	-62.40	336.95	7.55	-54.85
CC1=C(C(=O)[O-])OC(C(=O)NCC2[N@H+](C)CCCC2(C)C)=C1	REAL300004361716	0	46	0.0	-58.44	337.62	8.40	-50.04
CC1=C(C(=O)[O-])OC(C(=O)NCC2[N@@H+](C)CCCC2(C)C)=C1	REAL300004361716	1	46	0.0	-55.62	338.17	7.38	-48.24
C[N@@H+]1CCCC(C)(C)C1CNC(=O)CN1C=C(C(=O)[O-])C=N1	REAL300004361717	0	46	0.0	-85.33	340.76	6.48	-78.85
C[N@H+]1CCCC(C)(C)C1CNC(=O)CN1C=C(C(=O)[O-])C=N1	REAL300004361717	1	46	0.0	-81.84	340.02	7.55	-74.29
C[N@@H+]1CCCC(C)(C)C1CNC(=O)C1=CC=C(C=CC(=O)[O-])O1	REAL300004361718	0	47	0.0	-62.63	352.81	9.01	-53.62
C[N@H+]1CCCC(C)(C)C1CNC(=O)C1=CC=C(C=CC(=O)[O-])O1	REAL300004361718	1	47	0.0	-61.01	353.36	7.99	-53.02
C[N@@H+]1CCCC(C)(C)C1CNC(=O)C1(C(=O)[O-])CC2(CCC2)C1	REAL300004361719	0	53	0.0	-43.82	364.41	10.12	-33.70
C[N@H+]1CCCC(C)(C)C1CNC(=O)C1(C(=O)[O-])CC2(CCC2)C1	REAL300004361719	1	53	0.0	-52.36	365.85	9.74	-42.62
C[N@@H+]1CCCC(C)(C)C1CNC(=O)C1=CC=C(OCC(=O)[O-])C=C1	REAL300004361720	0	50	0.0	-72.82	364.31	9.69	-63.13
C[N@H+]1CCCC(C)(C)C1CNC(=O)C1=CC=C(OCC(=O)[O-])C=C1	REAL300004361720	1	50	0.0	-72.84	364.30	9.69	-63.15
C[N@@H+]1CCCC(C)(C)C1CNC(=O)C1CC(C(=O)[O-])=NN1C1=CC=CC=C1	REAL300004361721	0	55	0.0	-79.99	402.15	8.89	-71.10
C[N@H+]1CCCC(C)(C)C1CNC(=O)C1CC(C(=O)[O-])=NN1C1=CC=CC=C1	REAL300004361721	1	55	0.0	-84.94	401.60	9.98	-74.96
C[N@@H+]1CCCC(C)(C)C1CNC(=O)CCSCC(=O)[O-]	REAL300004361722	0	46	0.0	-71.86	342.87	7.86	-64.00
C[N@H+]1CCCC(C)(C)C1CNC(=O)CCSCC(=O)[O-]	REAL300004361722	1	46	0.0	-70.18	343.11	8.62	-61.56
C[N@@H+]1CCCC(C)(C)C1CNC(=O)C1=CC=C(C(=O)[O-])C=N1	REAL300004361723	0	45	0.0	-61.76	330.75	7.72	-54.04
C[N@H+]1CCCC(C)(C)C1CNC(=O)C1=CC=C(C(=O)[O-])C=N1	REAL300004361723	1	45	0.0	-60.75	331.21	6.66	-54.09
CN1N=C(C(=O)[O-])C=C1C(=O)NCC1[N@H+](C)CCCC1(C)C	REAL300004361724	0	46	0.0	-83.07	330.82	6.71	-76.36
CN1N=C(C(=O)[O-])C=C1C(=O)NCC1[N@@H+](C)CCCC1(C)C	REAL300004361724	1	46	0.0	-67.87	336.43	6.01	-61.86
C[C@@H]1C[C@H](C(=O)NCC2[N@H+](C)CCCC2(C)C)O[C@H]1C(=O)[O-]	REAL300004361725	0	50	0.0	-81.96	355.76	8.06	-73.90
C[C@@H]1C[C@H](C(=O)NCC2[N@@H+](C)CCCC2(C)C)O[C@H]1C(=O)[O-]	REAL300004361725	1	50	0.0	-79.06	356.08	7.89	-71.17
C[N@@H+]1CCCC(C)(C)C1CNC(=O)C1=CC=C(CC(=O)[O-])C=C1	REAL300004361726	0	49	0.0	-70.52	355.49	10.17	-60.35
C[N@H+]1CCCC(C)(C)C1CNC(=O)C1=CC=C(CC(=O)[O-])C=C1	REAL300004361726	1	49	0.0	-68.12	355.47	10.17	-57.95
C[N@@H+]1CCCC(C)(C)C1CNC(=O)C1=CC=C(C=CC(=O)[O-])C=C1	REAL300004361727	0	50	0.0	-75.02	365.33	10.73	-64.29
C[N@H+]1CCCC(C)(C)C1CNC(=O)C1=CC=C(C=CC(=O)[O-])C=C1	REAL300004361727	1	50	0.0	-74.61	365.37	10.68	-63.93
C[N@@H+]1CCCC(C)(C)C1CNC(=O)C=CC1=CC(C(=O)[O-])=CO1	REAL300004361728	0	47	0.0	-74.01	352.33	8.88	-65.13
C[N@H+]1CCCC(C)(C)C1CNC(=O)C=CC1=CC(C(=O)[O-])=CO1	REAL300004361728	1	47	0.0	-75.56	352.88	7.85	-67.71
C[N@@H+]1CCCC(C)(C)C1CNC(=O)C1=CC=CC=C1CCC(=O)[O-]	REAL300004361729	0	52	0.0	-80.29	368.19	10.96	-69.33
C[N@H+]1CCCC(C)(C)C1CNC(=O)C1=CC=CC=C1CCC(=O)[O-]	REAL300004361729	1	52	0.0	-81.79	368.65	9.89	-71.90
C[N@@H+]1CCCC(C)(C)C1CNC(=O)COCC1=C(C(=O)[O-])N=CO1	REAL300004361730	0	49	0.0	-83.58	366.05	5.16	-78.42
C[N@H+]1CCCC(C)(C)C1CNC(=O)COCC1=C(C(=O)[O-])N=CO1	REAL300004361730	1	49	0.0	-79.39	366.04	5.17	-74.22
C[N@@H+]1CCCC(C)(C)C1CNC(=O)C=CC1=CC=C(C(=O)[O-])O1	REAL300004361731	0	47	0.0	-67.76	353.86	9.24	-58.52
C[N@H+]1CCCC(C)(C)C1CNC(=O)C=CC1=CC=C(C(=O)[O-])O1	REAL300004361731	1	47	0.0	-67.71	354.42	8.20	-59.51
CC1=CC=C(C(=O)NCC2[N@H+](C)CCCC2(C)C)C=C1C(=O)[O-]	REAL300004361732	0	49	0.0	-84.65	352.60	10.05	-74.60
CC1=CC=C(C(=O)NCC2[N@@H+](C)CCCC2(C)C)C=C1C(=O)[O-]	REAL300004361732	1	49	0.0	-86.38	349.83	8.94	-77.44
C[N@@H+]1CCCC(C)(C)C1CNC(=O)C1=CN=CC(C(=O)[O-])=C1	REAL300004361733	0	45	0.0	-75.02	328.42	7.63	-67.39
C[N@H+]1CCCC(C)(C)C1CNC(=O)C1=CN=CC(C(=O)[O-])=C1	REAL300004361733	1	45	0.0	-77.97	328.97	6.61	-71.36
CC1=NC=C(C(=O)[O-])C=C1C(=O)NCC1[N@H+](C)CCCC1(C)C	REAL300004361734	0	48	0.0	-57.40	344.89	8.33	-49.07
CC1=NC=C(C(=O)[O-])C=C1C(=O)NCC1[N@@H+](C)CCCC1(C)C	REAL300004361734	1	48	0.0	-55.60	345.38	7.25	-48.35
C[N@@H+]1CCCC(C)(C)C1CNC(=O)CN1C=CC(C(=O)[O-])=N1	REAL300004361735	0	46	0.0	-91.09	339.33	7.59	-83.50
C[N@H+]1CCCC(C)(C)C1CNC(=O)CN1C=CC(C(=O)[O-])=N1	REAL300004361735	1	46	0.0	-94.49	339.35	7.58	-86.91
C[N@@H+]1CCCC(C)(C)C1CNC(=O)CCCN1C=CC(C(=O)[O-])=N1	REAL300004361736	0	52	0.0	-95.68	383.07	8.09	-87.59
C[N@H+]1CCCC(C)(C)C1CNC(=O)CCCN1C=CC(C(=O)[O-])=N1	REAL300004361736	1	52	0.0	-97.24	383.49	7.94	-89.30
C[N@@H+]1CCCC(C)(C)C1CNC(=O)[C@H]1CC[C@@H](CCC(=O)[O-])O1	REAL300004361737	0	53	0.0	-82.02	376.99	9.34	-72.68
C[N@H+]1CCCC(C)(C)C1CNC(=O)[C@H]1CC[C@@H](CCC(=O)[O-])O1	REAL300004361737	1	53	0.0	-84.34	376.69	8.59	-75.75
C[N@@H+]1CCCC(C)(C)C1CNC(=O)CC[C@@H]1C[C@H](C(=O)[O-])CO1	REAL300004361738	0	53	0.0	-73.65	375.26	7.49	-66.16
C[N@H+]1CCCC(C)(C)C1CNC(=O)CC[C@@H]1C[C@H](C(=O)[O-])CO1	REAL300004361738	1	53	0.0	-74.96	375.98	7.22	-67.74
CC1=C(C(=O)NCC2[N@H+](C)CCCC2(C)C)OC(C(=O)[O-])=C1	REAL300004361739	0	46	0.0	-58.52	337.50	8.50	-50.02
CC1=C(C(=O)NCC2[N@@H+](C)CCCC2(C)C)OC(C(=O)[O-])=C1	REAL300004361739	1	46	0.0	-55.58	338.04	7.48	-48.10
C[N@@H+]1CCCC(C)(C)C1CNC(=O)[C@@H]1C2C=CC(CC2)[C@@H]1C(=O)[O-]	REAL300004361740	0	54	0.0	-45.95	361.05	10.25	-35.70
C[N@H+]1CCCC(C)(C)C1CNC(=O)[C@@H]1C2C=CC(CC2)[C@@H]1C(=O)[O-]	REAL300004361740	1	54	0.0	-44.56	356.01	9.98	-34.58
C[N@@H+]1CCCC(C)(C)C1CNC(=O)[C@H]1CCCC[C@H]1C(=O)[O-]	REAL300004361741	0	52	0.0	-76.70	346.63	10.19	-66.51
C[N@H+]1CCCC(C)(C)C1CNC(=O)[C@H]1CCCC[C@H]1C(=O)[O-]	REAL300004361741	1	52	0.0	-71.86	347.32	9.13	-62.73
C[N@@H+]1CCCC(C)(C)C1CNC(=O)CN1CCCC(C(=O)[O-])C1	REAL300004361742	1	54	0.0	-77.51	373.69	6.82	-70.69
C[N@H+]1CCCC(C)(C)C1CNC(=O)CN1CCCC(C(=O)[O-])C1	REAL300004361742	1	54	0.0	-79.78	368.85	6.06	-73.72
C[N@@H+]1CCCC(C)(C)C1CNC(=O)C1(C(=O)[O-])CC1C1=CC=CC=C1	REAL300004361743	0	53	0.0	-61.32	385.27	11.17	-50.15
C[N@H+]1CCCC(C)(C)C1CNC(=O)C1(C(=O)[O-])CC1C1=CC=CC=C1	REAL300004361743	1	53	0.0	-44.16	377.49	10.22	-33.94
C[N@@H+]1CCCC(C)(C)C1CNC(=O)C1=C(CC(=O)[O-])C2=CC=CC=C2N1	REAL300004361744	0	53	0.0	-78.29	385.42	10.14	-68.15
C[N@H+]1CCCC(C)(C)C1CNC(=O)C1=C(CC(=O)[O-])C2=CC=CC=C2N1	REAL300004361744	1	53	0.0	-80.43	385.96	9.11	-71.32
C[N@@H+]1CCCC(C)(C)C1CNC(=O)CN1C=C(C(=O)[O-])C2=CC=CC=C21	REAL300004361745	0	53	0.0	-96.02	392.04	10.46	-85.56
C[N@H+]1CCCC(C)(C)C1CNC(=O)CN1C=C(C(=O)[O-])C2=CC=CC=C21	REAL300004361745	1	53	0.0	-95.34	391.32	11.53	-83.81
C[N@@H+]1CCCC(C)(C)C1CNC(=O)C1CC2(CC2C(=O)[O-])C1	REAL300004361746	0	50	0.0	-84.14	357.83	8.73	-75.41
C[N@H+]1CCCC(C)(C)C1CNC(=O)C1CC2(CC2C(=O)[O-])C1	REAL300004361746	1	50	0.0	-61.53	355.68	9.75	-51.78
CC(C)[C@@]1(C(=O)[O-])C[C@@H]1C(=O)NCC1[N@H+](C)CCCC1(C)C	REAL300004361747	0	52	0.0	-64.23	367.64	8.77	-55.46
CC(C)[C@@]1(C(=O)[O-])C[C@@H]1C(=O)NCC1[N@@H+](C)CCCC1(C)C	REAL300004361747	1	52	0.0	-78.57	361.38	10.52	-68.05
CC1=CC=C(C(=O)[O-])C=C1C(=O)NCC1[N@H+](C)CCCC1(C)C	REAL300004361748	0	49	0.0	-58.10	349.23	10.10	-48.00
CC1=CC=C(C(=O)[O-])C=C1C(=O)NCC1[N@@H+](C)CCCC1(C)C	REAL300004361748	1	49	0.0	-55.59	349.96	9.07	-46.52
C[N@@H+]1CCCC(C)(C)C1CNC(=O)C1=C(C(=O)[O-])SC=C1	REAL300004361749	0	43	0.0	-79.03	322.57	9.27	-69.76
C[N@H+]1CCCC(C)(C)C1CNC(=O)C1=C(C(=O)[O-])SC=C1	REAL300004361749	1	43	0.0	-75.65	322.83	8.25	-67.40
CC1=C(C(=O)[O-])C=NC=C1C(=O)NCC1[N@H+](C)CCCC1(C)C	REAL300004361750	0	48	0.0	-72.62	338.85	8.19	-64.43
CC1=C(C(=O)[O-])C=NC=C1C(=O)NCC1[N@@H+](C)CCCC1(C)C	REAL300004361750	1	48	0.0	-76.28	339.36	7.16	-69.12
CC1=CC(C(=O)[O-])=CC=C1C(=O)NCC1[N@H+](C)CCCC1(C)C	REAL300004361751	0	49	0.0	-72.80	349.27	10.11	-62.69
CC1=CC(C(=O)[O-])=CC=C1C(=O)NCC1[N@@H+](C)CCCC1(C)C	REAL300004361751	1	49	0.0	-74.58	349.98	9.08	-65.50
C[N@@H+]1CCCC(C)(C)C1CNC(=O)C1=CC=C(C(=O)[O-])C=C1Cl	REAL300004361752	0	46	0.0	-72.12	345.74	9.93	-62.19
C[N@H+]1CCCC(C)(C)C1CNC(=O)C1=CC=C(C(=O)[O-])C=C1Cl	REAL300004361752	1	46	0.0	-74.40	346.29	8.90	-65.50
C[N@@H+]1CCCC(C)(C)C1CNC(=O)C1CC2(CC(C(=O)[O-])C2)C1	REAL300004361753	0	53	0.0	-74.59	373.97	10.30	-64.29
C[N@H+]1CCCC(C)(C)C1CNC(=O)C1CC2(CC(C(=O)[O-])C2)C1	REAL300004361753	1	53	0.0	-78.03	374.76	9.25	-68.78
COC1=CC(C(=O)[O-])=NC(C(=O)NCC2[N@H+](C)CCCC2(C)C)=C1	REAL300004361754	0	49	0.0	-53.68	361.10	7.01	-46.67
COC1=CC(C(=O)[O-])=NC(C(=O)NCC2[N@@H+](C)CCCC2(C)C)=C1	REAL300004361754	1	49	0.0	-49.37	361.66	5.98	-43.39
CN1C(C(=O)[O-])=CC=C1C(=O)NCC1[N@H+](C)CCCC1(C)C	REAL300004361755	0	47	0.0	-73.87	336.20	8.64	-65.23
CN1C(C(=O)[O-])=CC=C1C(=O)NCC1[N@@H+](C)CCCC1(C)C	REAL300004361755	1	47	0.0	-74.85	336.43	7.61	-67.24
C[N@@H+]1CCCC(C)(C)C1CNC(=O)C1=CC=C(CCC(=O)[O-])C=C1	REAL300004361756	0	52	0.0	-72.54	376.89	10.98	-61.56
C[N@H+]1CCCC(C)(C)C1CNC(=O)C1=CC=C(CCC(=O)[O-])C=C1	REAL300004361756	1	52	0.0	-71.97	376.87	10.98	-60.99
CC1=NNC(C(=O)NCC2[N@H+](C)CCCC2(C)C)=C1C(=O)[O-]	REAL300004361757	0	46	0.0	-74.88	328.79	7.25	-67.63
CC1=NNC(C(=O)NCC2[N@@H+](C)CCCC2(C)C)=C1C(=O)[O-]	REAL300004361757	1	46	0.0	-76.52	329.33	6.22	-70.30
C[N@@H+]1CCCC(C)(C)C1CNC(=O)C1CC2(C1)C(C(=O)[O-])C2(F)F	REAL300004361758	0	50	0.0	-70.87	367.21	9.92	-60.95
C[N@H+]1CCCC(C)(C)C1CNC(=O)C1CC2(C1)C(C(=O)[O-])C2(F)F	REAL300004361758	1	50	0.0	-79.91	367.00	9.90	-70.01
C[N@@H+]1CCCC(C)(C)C1CNC(=O)C1=CSC(C(=O)[O-])=N1	REAL300004361759	0	42	0.0	-53.79	322.93	6.58	-47.21
C[N@H+]1CCCC(C)(C)C1CNC(=O)C1=CSC(C(=O)[O-])=N1	REAL300004361759	1	42	0.0	-50.15	323.66	5.49	-44.66
CC1=C(C(=O)NCC2[N@H+](C)CCCC2(C)C)C=C(C(=O)[O-])S1	REAL300004361760	0	46	0.0	-59.61	342.51	9.27	-50.34
CC1=C(C(=O)NCC2[N@@H+](C)CCCC2(C)C)C=C(C(=O)[O-])S1	REAL300004361760	1	46	0.0	-57.79	343.07	8.24	-49.55
C[N@@H+]1CCCC(C)(C)C1CNC(=O)C1=CC2=C(SC(C(=O)[O-])=C2)S1	REAL300004361761	0	46	0.0	-74.44	363.06	10.00	-64.44
C[N@H+]1CCCC(C)(C)C1CNC(=O)C1=CC2=C(SC(C(=O)[O-])=C2)S1	REAL300004361761	1	46	0.0	-76.02	363.62	8.98	-67.04
COC1=CC(C(=O)[O-])=C(Cl)C(C(=O)NCC2[N@H+](C)CCCC2(C)C)=C1	REAL300004361762	0	50	0.0	-76.14	370.97	9.12	-67.02
COC1=CC(C(=O)[O-])=C(Cl)C(C(=O)NCC2[N@@H+](C)CCCC2(C)C)=C1	REAL300004361762	1	50	0.0	-78.99	371.70	8.04	-70.95
CC1=C(C(=O)[O-])C=CC(F)=C1C(=O)NCC1[N@H+](C)CCCC1(C)C	REAL300004361763	0	49	0.0	-64.49	354.21	9.64	-54.85
CC1=C(C(=O)[O-])C=CC(F)=C1C(=O)NCC1[N@@H+](C)CCCC1(C)C	REAL300004361763	1	49	0.0	-60.76	357.21	9.67	-51.09
C[N@@H+]1CCCC(C)(C)C1CNC(=O)C1=CC2=C(C(=O)[O-])C=CC=C2S1	REAL300004361764	0	49	0.0	-81.35	368.43	10.71	-70.64
C[N@H+]1CCCC(C)(C)C1CNC(=O)C1=CC2=C(C(=O)[O-])C=CC=C2S1	REAL300004361764	1	49	0.0	-82.91	368.98	9.68	-73.23
C[N@@H+]1CCCC(C)(C)C1CNC(=O)CCC1=CC=CN=C1C(=O)[O-]	REAL300004361765	0	51	0.0	-69.01	367.06	8.02	-60.99
C[N@H+]1CCCC(C)(C)C1CNC(=O)CCC1=CC=CN=C1C(=O)[O-]	REAL300004361765	1	51	0.0	-66.59	366.53	8.87	-57.72
C[N@@H+]1CCCC(C)(C)C1CNC(=O)C12CC(C(=O)[O-])(C1)CO2	REAL300004361766	0	48	0.0	-65.63	343.41	7.01	-58.62
C[N@H+]1CCCC(C)(C)C1CNC(=O)C12CC(C(=O)[O-])(C1)CO2	REAL300004361766	1	48	0.0	-65.76	343.86	5.97	-59.79
C[N@@H+]1CCCC(C)(C)C1CNC(=O)/C=C/C1=CC=C(C(=O)[O-])C=C1	REAL300004361767	0	50	0.0	-77.97	367.78	10.62	-67.35
C[N@H+]1CCCC(C)(C)C1CNC(=O)/C=C/C1=CC=C(C(=O)[O-])C=C1	REAL300004361767	1	50	0.0	-79.82	368.33	9.59	-70.23
C[N@@H+]1CCCC(C)(C)C1CNC(=O)C1(C(=O)[O-])CC2(CCC2)C1	REAL300004361768	0	53	0.0	-43.82	364.41	10.12	-33.70
C[N@H+]1CCCC(C)(C)C1CNC(=O)C1(C(=O)[O-])CC2(CCC2)C1	REAL300004361768	1	53	0.0	-52.36	365.85	9.74	-42.62
CN1N=CC(C(=O)[O-])=C1C(=O)NCC1[N@H+](C)CCCC1(C)C	REAL300004361769	0	46	0.0	-80.12	327.07	7.75	-72.37
CN1N=CC(C(=O)[O-])=C1C(=O)NCC1[N@@H+](C)CCCC1(C)C	REAL300004361769	1	46	0.0	-70.93	339.93	5.79	-65.14
C[N@@H+]1CCCC(C)(C)C1CNC(=O)C1=CC2=C(N1)C(C(=O)[O-])=CS2	REAL300004361770	0	47	0.0	-60.93	358.42	8.45	-52.48
C[N@H+]1CCCC(C)(C)C1CNC(=O)C1=CC2=C(N1)C(C(=O)[O-])=CS2	REAL300004361770	1	47	0.0	-58.99	358.98	7.40	-51.59
C[N@@H+]1CCCC(C)(C)C1CNC(=O)C1=CC2=C(C=C(C(=O)[O-])S2)N1	REAL300004361771	0	47	0.0	-75.00	358.63	8.58	-66.42
C[N@H+]1CCCC(C)(C)C1CNC(=O)C1=CC2=C(C=C(C(=O)[O-])S2)N1	REAL300004361771	1	47	0.0	-76.32	359.17	7.54	-68.78
C[N@@H+]1CCCC(C)(C)C1CNC(=O)C1=CC2=C(N1)C(C(=O)[O-])=CO2	REAL300004361772	0	47	0.0	-63.14	349.79	7.59	-55.55
C[N@H+]1CCCC(C)(C)C1CNC(=O)C1=CC2=C(N1)C(C(=O)[O-])=CO2	REAL300004361772	1	47	0.0	-61.91	350.48	6.52	-55.39
CC1=C(C(=O)[O-])C=CC=C1C(=O)NCC1[N@H+](C)CCCC1(C)C	REAL300004361773	0	49	0.0	-80.88	343.43	9.99	-70.89
CC1=C(C(=O)[O-])C=CC=C1C(=O)NCC1[N@@H+](C)CCCC1(C)C	REAL300004361773	1	49	0.0	-83.64	344.10	8.96	-74.68
C[N@@H+]1CCCC(C)(C)C1CNC(=O)C=CC1=CC=C(C(=O)[O-])N=C1	REAL300004361774	0	49	0.0	-78.90	363.55	8.84	-70.06
C[N@H+]1CCCC(C)(C)C1CNC(=O)C=CC1=CC=C(C(=O)[O-])N=C1	REAL300004361774	1	49	0.0	-80.53	364.10	7.81	-72.72
C[N@@H+]1CCCC(C)(C)C1CNC(=O)C1=CC(C(=O)[O-])=CS1	REAL300004361775	0	43	0.0	-77.49	326.48	8.44	-69.05
C[N@H+]1CCCC(C)(C)C1CNC(=O)C1=CC(C(=O)[O-])=CS1	REAL300004361775	1	43	0.0	-79.25	327.03	7.40	-71.85
C[N@@H+]1CCCC(C)(C)C1CNC(=O)[C@@H]1[C@H]2CC[C@H](O2)[C@@H]1C(=O)[O-]	REAL300004361776	0	51	0.0	-53.38	352.57	8.11	-45.27
C[N@H+]1CCCC(C)(C)C1CNC(=O)[C@@H]1[C@H]2CC[C@H](O2)[C@@H]1C(=O)[O-]	REAL300004361776	1	51	0.0	-68.00	354.30	6.54	-61.46
C[N@@H+]1CCCC(C)(C)C1CNC(=O)C1=CC=CC2=C(C(=O)[O-])C=CC=C12	REAL300004361777	0	52	0.0	-81.43	369.34	11.52	-69.91
C[N@H+]1CCCC(C)(C)C1CNC(=O)C1=CC=CC2=C(C(=O)[O-])C=CC=C12	REAL300004361777	1	52	0.0	-84.03	369.79	10.45	-73.58
CC(C)[C@]1(C(=O)NCC2[N@H+](C)CCCC2(C)C)C[C@H]1C(=O)[O-]	REAL300004361778	0	52	0.0	-52.32	361.57	9.21	-43.11
CC(C)[C@]1(C(=O)NCC2[N@@H+](C)CCCC2(C)C)C[C@H]1C(=O)[O-]	REAL300004361778	1	52	0.0	-77.75	359.51	10.28	-67.47
CC1=CC(C(=O)[O-])=CC=C1CC(=O)NCC1[N@H+](C)CCCC1(C)C	REAL300004361779	0	52	0.0	-90.83	375.40	9.48	-81.35
CC1=CC(C(=O)[O-])=CC=C1CC(=O)NCC1[N@@H+](C)CCCC1(C)C	REAL300004361779	1	52	0.0	-87.52	374.66	10.54	-76.98
C[N@@H+]1CCCC(C)(C)C1CNC(=O)CC1=CC(C(=O)[O-])=CS1	REAL300004361780	0	46	0.0	-85.87	350.23	8.15	-77.72
C[N@H+]1CCCC(C)(C)C1CNC(=O)CC1=CC(C(=O)[O-])=CS1	REAL300004361780	1	46	0.0	-83.49	349.60	8.37	-75.12
C[N@@H+]1CCCC(C)(C)C1CNC(=O)CC1=CC=C(C(=O)[O-])C(F)=C1	REAL300004361781	0	49	0.0	-92.85	363.23	9.04	-83.81
C[N@H+]1CCCC(C)(C)C1CNC(=O)CC1=CC=C(C(=O)[O-])C(F)=C1	REAL300004361781	1	49	0.0	-89.29	362.50	10.13	-79.16
C[N@@H+]1CCCC(C)(C)C1CNC(=O)C1=C2CCCCC2=C(C(=O)[O-])S1	REAL300004361782	0	53	0.0	-64.39	382.31	10.94	-53.45
C[N@H+]1CCCC(C)(C)C1CNC(=O)C1=C2CCCCC2=C(C(=O)[O-])S1	REAL300004361782	1	53	0.0	-63.21	382.81	9.94	-53.27
C[N@@H+]1CCCC(C)(C)C1CNC(=O)C12CCC(C(=O)[O-])(CC1)CC2	REAL300004361783	0	56	0.0	-77.89	376.96	9.46	-68.43
C[N@H+]1CCCC(C)(C)C1CNC(=O)C12CCC(C(=O)[O-])(CC1)CC2	REAL300004361783	1	56	0.0	-77.67	376.95	9.46	-68.21
O=C([O-])C1CCC[N@H+](CC(=O)N2CCC3=C(C2)N=CNC3=O)C1	REAL300004361848	0	43	0.0	-58.29	331.72	6.44	-51.85
O=C([O-])C1CCC[N@@H+](CC(=O)N2CCC3=C(C2)N=CNC3=O)C1	REAL300004361848	1	43	0.0	-56.93	331.80	6.43	-50.50
O=C([O-])C1CCC[N@H+](CC(=O)N2CCN(S(=O)(=O)C3=NNC=C3)CC2)C1	REAL300004361965	0	49	0.0	-56.09	381.40	2.96	-53.13
O=C([O-])C1CCC[N@@H+](CC(=O)N2CCN(S(=O)(=O)C3=NNC=C3)CC2)C1	REAL300004361965	1	49	0.0	-57.59	389.05	3.40	-54.19
O=C([O-])C1CCC[N@@H+](CC(=O)NCC(CO)CC2=CC=CN=C2)C1	REAL300004362085	0	49	0.0	-51.09	370.32	4.98	-46.11
O=C([O-])C1CCC[N@H+](CC(=O)NCC(CO)CC2=CC=CN=C2)C1	REAL300004362085	1	49	0.0	-49.88	377.49	4.95	-44.93
O=C([O-])C1CCC[N@H+](CC(=O)NCC2=NC=NN2C2=CC=CC=C2)C1	REAL300004362212	0	46	0.0	-55.18	365.53	9.63	-45.55
O=C([O-])C1CCC[N@@H+](CC(=O)NCC2=NC=NN2C2=CC=CC=C2)C1	REAL300004362212	1	46	0.0	-53.14	361.00	9.36	-43.78
O=C([O-])C1CCC[N@@H+](CC(=O)NCC2(CO)CC2C2=CC=C(F)C=C2)C1	REAL300004362343	0	51	0.0	-53.00	389.56	6.88	-46.12
O=C([O-])C1CCC[N@H+](CC(=O)NCC2(CO)CC2C2=CC=C(F)C=C2)C1	REAL300004362343	1	51	0.0	-50.30	395.52	6.87	-43.43
O=C([O-])C1CCC[N@@H+](CC(=O)NCC2(CC3=CC=C(F)C=C3)CCCC2O)C1	REAL300004362463	0	57	0.0	-52.27	417.56	8.50	-43.77
O=C([O-])C1CCC[N@H+](CC(=O)NCC2(CC3=CC=C(F)C=C3)CCCC2O)C1	REAL300004362463	1	57	0.0	-47.73	413.54	8.52	-39.21
CC1(C)CCN(C(=O)C[N@@H+]2CCCC(C(=O)[O-])C2)CC1C1=CC=CC=C1	REAL300004362615	0	56	0.0	-47.85	395.87	11.44	-36.41
CC1(C)CCN(C(=O)C[N@H+]2CCCC(C(=O)[O-])C2)CC1C1=CC=CC=C1	REAL300004362615	1	56	0.0	-44.50	389.19	10.96	-33.54
CN1N=CC=C1C1CN(C(=O)C[N@@H+]2CCCC(C(=O)[O-])C2)CCO1	REAL300004362744	0	48	0.0	-54.00	365.93	6.41	-47.59
CN1N=CC=C1C1CN(C(=O)C[N@H+]2CCCC(C(=O)[O-])C2)CCO1	REAL300004362744	1	48	0.0	-50.62	359.27	5.98	-44.64
O=C([O-])C1CCC[N@H+](CC(=O)N2CCN(C3=CC=C(F)C=C3F)CC2)C1	REAL300004362881	0	49	0.0	-46.65	372.68	8.38	-38.27
O=C([O-])C1CCC[N@@H+](CC(=O)N2CCN(C3=CC=C(F)C=C3F)CC2)C1	REAL300004362881	1	49	0.0	-49.82	380.17	8.85	-40.97
CN(C(=O)C1CCCN1S(=O)(=O)C1=CC=C(C(=O)[O-])O1)C1CC[N@H+](C)C1	REAL300004362931	0	49	0.0	-71.15	385.99	5.89	-65.26
CN(C(=O)C1CCCN1S(=O)(=O)C1=CC=C(C(=O)[O-])O1)C1CC[N@@H+](C)C1	REAL300004362931	1	49	0.0	-81.48	391.66	6.19	-75.29
CN(C(=O)C1=CC=CC=C1SCC1=C(C(=O)[O-])C=CO1)C1CC[N@H+](C)C1	REAL300004362932	0	48	0.0	-87.84	387.40	10.41	-77.43
CN(C(=O)C1=CC=CC=C1SCC1=C(C(=O)[O-])C=CO1)C1CC[N@@H+](C)C1	REAL300004362932	1	48	0.0	-85.79	388.95	10.38	-75.41
CC(SC1=CC=CC=C1C(=O)N(C)C1CC[N@H+](C)C1)C(=O)[O-]	REAL300004362933	0	44	0.0	-78.10	344.71	9.20	-68.90
CC(SC1=CC=CC=C1C(=O)N(C)C1CC[N@@H+](C)C1)C(=O)[O-]	REAL300004362933	1	44	0.0	-78.55	345.30	9.10	-69.45
CCOC1=CC(C(=O)N(C)C2CC[N@H+](C)C2)=CC=C1OCC(=O)[O-]	REAL300004362934	0	48	0.0	-82.13	369.21	8.54	-73.59
CCOC1=CC(C(=O)N(C)C2CC[N@@H+](C)C2)=CC=C1OCC(=O)[O-]	REAL300004362934	1	48	0.0	-81.68	369.16	8.28	-73.40
CN(C(=O)CNS(=O)(=O)C1=CC=C(C(=O)[O-])C=C1)C1CC[N@H+](C)C1	REAL300004362935	0	45	0.0	-78.45	369.64	4.08	-74.37
CN(C(=O)CNS(=O)(=O)C1=CC=C(C(=O)[O-])C=C1)C1CC[N@@H+](C)C1	REAL300004362935	1	45	0.0	-77.26	369.66	4.11	-73.15
CN(C(=O)C1=CC(C(=O)[O-])=CC([N+](=O)[O-])=C1)C1CC[N@H+](C)C1	REAL300004362936	0	39	0.0	-63.85	315.71	8.03	-55.82
CN(C(=O)C1=CC(C(=O)[O-])=CC([N+](=O)[O-])=C1)C1CC[N@@H+](C)C1	REAL300004362936	1	39	0.0	-80.19	313.85	8.15	-72.04
CC1=NN(C2=CC=C(C(=O)N(C)C3CC[N@H+](C)C3)C=C2)C(C)=C1CCC(=O)[O-]	REAL300004362937	0	56	0.0	-78.01	428.66	10.94	-67.07
CC1=NN(C2=CC=C(C(=O)N(C)C3CC[N@@H+](C)C3)C=C2)C(C)=C1CCC(=O)[O-]	REAL300004362937	1	56	0.0	-80.57	431.07	11.07	-69.50
CN(C(=O)C1=CC(C(=O)[O-])=CC([N+](=O)[O-])=C1)C1CC[N@H+](C)C1	REAL300004362938	0	39	0.0	-63.85	315.71	8.03	-55.82
CN(C(=O)C1=CC(C(=O)[O-])=CC([N+](=O)[O-])=C1)C1CC[N@@H+](C)C1	REAL300004362938	1	39	0.0	-80.19	313.85	8.15	-72.04
CC1=C(C(=O)[O-])C=NN1C1=CC=C(C(=O)N(C)C2CC[N@H+](C)C2)C=C1	REAL300004362939	0	47	0.0	-80.71	364.54	8.86	-71.85
CC1=C(C(=O)[O-])C=NN1C1=CC=C(C(=O)N(C)C2CC[N@@H+](C)C2)C=C1	REAL300004362939	1	47	0.0	-82.00	361.97	8.88	-73.12
CN(C(=O)C1=CC=C(N2N=CC(C(=O)[O-])=C2C(F)(F)F)C=C1)C1CC[N@H+](C)C1	REAL300004362940	0	47	0.0	-76.17	375.35	8.98	-67.19
CN(C(=O)C1=CC=C(N2N=CC(C(=O)[O-])=C2C(F)(F)F)C=C1)C1CC[N@@H+](C)C1	REAL300004362940	1	47	0.0	-74.98	373.61	9.03	-65.95
CN(C(=O)C1CCN(S(=O)(=O)C2=CC=C(C(=O)[O-])O2)CC1)C1CC[N@H+](C)C1	REAL300004362941	0	52	0.0	-91.31	411.04	5.56	-85.75
CN(C(=O)C1CCN(S(=O)(=O)C2=CC=C(C(=O)[O-])O2)CC1)C1CC[N@@H+](C)C1	REAL300004362941	1	52	0.0	-88.58	411.24	5.73	-82.85
CN(C(=O)C1=CC(C(=O)[O-])=NN1C1=CC=CC=C1)C1CC[N@H+](C)C1	REAL300004362942	0	44	0.0	-77.28	341.28	8.72	-68.56
CN(C(=O)C1=CC(C(=O)[O-])=NN1C1=CC=CC=C1)C1CC[N@@H+](C)C1	REAL300004362942	1	44	0.0	-79.55	344.79	8.41	-71.14
CC1=CC(C(=O)N(C)C2CC[N@H+](C)C2)=CC(C)=C1OCC(=O)[O-]	REAL300004362943	0	47	0.0	-77.72	364.05	9.11	-68.61
CC1=CC(C(=O)N(C)C2CC[N@@H+](C)C2)=CC(C)=C1OCC(=O)[O-]	REAL300004362943	1	47	0.0	-78.90	360.78	9.06	-69.84
CN(C(=O)C1=CC(Br)=CC(C(=O)[O-])=C1)C1CC[N@H+](C)C1	REAL300004362944	0	37	0.0	-63.35	310.55	7.98	-55.37
CN(C(=O)C1=CC(Br)=CC(C(=O)[O-])=C1)C1CC[N@@H+](C)C1	REAL300004362944	1	37	0.0	-81.74	306.97	8.09	-73.65
CN(C(=O)C1=CC=CC=C1C1=CC=CC=C1C(=O)[O-])C1CC[N@H+](C)C1	REAL300004362945	0	47	0.0	-58.87	352.80	10.60	-48.27
CN(C(=O)C1=CC=CC=C1C1=CC=CC=C1C(=O)[O-])C1CC[N@@H+](C)C1	REAL300004362945	1	47	0.0	-72.13	354.26	10.45	-61.68
CN(C(=O)C1=CC=NC2=C(C(=O)[O-])C=NN21)C1CC[N@H+](C)C1	REAL300004362946	0	39	0.0	-93.33	319.39	6.43	-86.90
CN(C(=O)C1=CC=NC2=C(C(=O)[O-])C=NN21)C1CC[N@@H+](C)C1	REAL300004362946	1	39	0.0	-89.22	319.66	6.40	-82.82
CN(C(=O)C1=C(CC(=O)[O-])C2=CC=CC=C2N1)C1CC[N@H+](C)C1	REAL300004362947	0	44	0.0	-85.50	338.99	8.74	-76.76
CN(C(=O)C1=C(CC(=O)[O-])C2=CC=CC=C2N1)C1CC[N@@H+](C)C1	REAL300004362947	1	44	0.0	-79.54	346.70	8.03	-71.51
CN(C(=O)CC1CCCC2=CC=C(C(=O)[O-])C=C21)C1CC[N@H+](C)C1	REAL300004362948	0	50	0.0	-72.30	369.71	10.55	-61.75
CN(C(=O)CC1CCCC2=CC=C(C(=O)[O-])C=C21)C1CC[N@@H+](C)C1	REAL300004362948	1	50	0.0	-75.05	370.08	10.64	-64.41
CN(C(=O)C1CC(C(=O)[O-])=NN1C1=CC=CC=C1)C1CC[N@H+](C)C1	REAL300004362949	0	46	0.0	-81.51	357.67	8.12	-73.39
CN(C(=O)C1CC(C(=O)[O-])=NN1C1=CC=CC=C1)C1CC[N@@H+](C)C1	REAL300004362949	1	46	0.0	-85.50	358.34	8.22	-77.28
CN(C(=O)C1(C(=O)[O-])CC1C1=CC=CC=C1)C1CC[N@H+](C)C1	REAL300004362950	0	44	0.0	-58.12	338.43	9.29	-48.83
CN(C(=O)C1(C(=O)[O-])CC1C1=CC=CC=C1)C1CC[N@@H+](C)C1	REAL300004362950	1	44	0.0	-65.38	336.15	9.19	-56.19
CN(C(=O)C1=C(CC(=O)[O-])C2=CC=CC=C2N1)C1CC[N@H+](C)C1	REAL300004362951	0	44	0.0	-85.50	338.99	8.74	-76.76
CN(C(=O)C1=C(CC(=O)[O-])C2=CC=CC=C2N1)C1CC[N@@H+](C)C1	REAL300004362951	1	44	0.0	-79.54	346.70	8.03	-71.51
CN(C(=O)CN1C=C(C(=O)[O-])C2=CC=CC=C21)C1CC[N@H+](C)C1	REAL300004362952	0	44	0.0	-93.23	349.55	9.82	-83.41
CN(C(=O)CN1C=C(C(=O)[O-])C2=CC=CC=C21)C1CC[N@@H+](C)C1	REAL300004362952	1	44	0.0	-94.38	349.43	9.83	-84.55
CN(C(=O)C1CC2(C1)C(C(=O)[O-])C2(F)F)C1CC[N@H+](C)C1	REAL300004362953	0	41	0.0	-72.69	323.58	8.12	-64.57
CN(C(=O)C1CC2(C1)C(C(=O)[O-])C2(F)F)C1CC[N@@H+](C)C1	REAL300004362953	1	41	0.0	-71.59	324.01	8.15	-63.44
CN(C(=O)C1=CC2=C(SC(C(=O)[O-])=C2)S1)C1CC[N@H+](C)C1	REAL300004362954	0	37	0.0	-82.61	316.68	7.85	-74.76
CN(C(=O)C1=CC2=C(SC(C(=O)[O-])=C2)S1)C1CC[N@@H+](C)C1	REAL300004362954	1	37	0.0	-83.50	316.21	7.83	-75.67
COC1=CC(C(=O)[O-])=C(Cl)C(C(=O)N(C)C2CC[N@H+](C)C2)=C1	REAL300004362955	0	41	0.0	-78.45	329.87	7.06	-71.39
COC1=CC(C(=O)[O-])=C(Cl)C(C(=O)N(C)C2CC[N@@H+](C)C2)=C1	REAL300004362955	1	41	0.0	-75.69	330.29	7.03	-68.66
CN(C(=O)C1=CC2=C(C(=O)[O-])C=CC=C2S1)C1CC[N@H+](C)C1	REAL300004362956	0	40	0.0	-90.61	321.59	8.54	-82.07
CN(C(=O)C1=CC2=C(C(=O)[O-])C=CC=C2S1)C1CC[N@@H+](C)C1	REAL300004362956	1	40	0.0	-90.85	321.58	8.52	-82.33
CN(C(=O)C1=CC2=C(N1)C(C(=O)[O-])=CS2)C1CC[N@H+](C)C1	REAL300004362957	0	38	0.0	-67.23	312.01	7.04	-60.19
CN(C(=O)C1=CC2=C(N1)C(C(=O)[O-])=CS2)C1CC[N@@H+](C)C1	REAL300004362957	1	38	0.0	-67.78	312.33	7.05	-60.73
CN(C(=O)C1=CC2=C(C=C(C(=O)[O-])S2)N1)C1CC[N@H+](C)C1	REAL300004362958	0	38	0.0	-79.33	312.21	7.17	-72.16
CN(C(=O)C1=CC2=C(C=C(C(=O)[O-])S2)N1)C1CC[N@@H+](C)C1	REAL300004362958	1	38	0.0	-79.14	312.53	7.16	-71.98
CN(C(=O)C1=CC=CC2=C(C(=O)[O-])C=CC=C12)C1CC[N@H+](C)C1	REAL300004362959	0	43	0.0	-82.47	328.43	9.51	-72.96
CN(C(=O)C1=CC=CC2=C(C(=O)[O-])C=CC=C12)C1CC[N@@H+](C)C1	REAL300004362959	1	43	0.0	-80.83	328.95	9.46	-71.37
CN(C(=O)C1=C2CCCCC2=C(C(=O)[O-])S1)C1CC[N@H+](C)C1	REAL300004362960	0	44	0.0	-74.21	335.27	8.80	-65.41
CN(C(=O)C1=C2CCCCC2=C(C(=O)[O-])S1)C1CC[N@@H+](C)C1	REAL300004362960	1	44	0.0	-73.36	334.76	8.72	-64.64
O=C([O-])C1=CC=C(C(=O)N2CC[NH+](C3CCCC3)CC2)C=C1	REAL300004363000	0	44	0.0	-75.21	325.30	9.04	-66.17
O=C([O-])COC1=CC=CC(C(=O)N2CC[NH+](C3CCCC3)CC2)=C1	REAL300004363001	0	48	0.0	-82.55	356.37	9.30	-73.25
O=C([O-])C1=CC=CC(C(=O)N2CC[NH+](C3CCCC3)CC2)=C1	REAL300004363002	0	44	0.0	-80.07	333.09	9.35	-70.72
O=C([O-])C1=CC=C(C(=O)N2CC[NH+](C3CCCC3)CC2)S1	REAL300004363003	1	41	0.0	-67.71	322.71	8.45	-59.26
O=C([O-])C1=CC=CC(C(=O)N2CC[NH+](C3CCCC3)CC2)=N1	REAL300004363004	0	43	0.0	-52.72	328.34	8.40	-44.32
CC(SC1=CC=CC=C1C(=O)N1CC[NH+](C2CCCC2)CC1)C(=O)[O-]	REAL300004363005	0	51	0.0	-74.30	388.40	11.16	-63.14
CCOC1=CC(C(=O)N2CC[NH+](C3CCCC3)CC2)=CC=C1OCC(=O)[O-]	REAL300004363006	0	55	0.0	-80.07	413.03	10.24	-69.83
O=C([O-])C1=CC=C(CCC(=O)N2CC[NH+](C3CCCC3)CC2)C=C1	REAL300004363007	0	50	0.0	-79.51	373.33	10.94	-68.57
O=C([O-])C1=CC(C(=O)N2CC[NH+](C3CCCC3)CC2)=CC=N1	REAL300004363008	0	43	0.0	-66.01	322.53	7.32	-58.69
O=C([O-])C1=CC=C(C=CC(=O)N2CC[NH+](C3CCCC3)CC2)C=C1	REAL300004363009	0	48	0.0	-80.52	360.66	10.60	-69.92
O=C([O-])C1=CC=C(S(=O)(=O)NCC(=O)N2CC[NH+](C3CCCC3)CC2)C=C1	REAL300004363010	0	52	0.0	-78.53	405.99	5.78	-72.75
O=C([O-])C1=CC(C(=O)N2CC[NH+](C3CCCC3)CC2)=CC([N+](=O)[O-])=C1	REAL300004363011	0	46	0.0	-59.97	359.26	9.93	-50.04
O=C([O-])C1=CC(C(=O)N2CC[NH+](C3CCCC3)CC2)=CC([N+](=O)[O-])=C1	REAL300004363012	0	46	0.0	-59.97	359.26	9.93	-50.04
CC1=C(C(=O)[O-])C=NN1C1=CC=C(C(=O)N2CC[NH+](C3CCCC3)CC2)C=C1	REAL300004363013	0	54	0.0	-82.87	400.31	10.59	-72.28
O=C([O-])C1=NN(C2=CC=CC=C2)C(C(=O)N2CC[NH+](C3CCCC3)CC2)=C1	REAL300004363014	0	51	0.0	-71.81	386.45	10.48	-61.33
O=C([O-])C1=CC=CC=C1CCC(=O)N1CC[NH+](C2CCCC2)CC1	REAL300004363015	0	50	0.0	-67.92	364.76	10.69	-57.23
CC1=CC(C(=O)N2CC[NH+](C3CCCC3)CC2)=CC(C)=C1OCC(=O)[O-]	REAL300004363016	0	54	0.0	-77.25	405.93	11.11	-66.14
O=C([O-])C1=CC=CC(CC(=O)N2CC[NH+](C3CCCC3)CC2)=C1	REAL300004363017	0	47	0.0	-85.99	357.58	10.37	-75.62
O=C([O-])C1CCCC(C(=O)N2CC[NH+](C3CCCC3)CC2)C1	REAL300004363018	0	50	0.0	-81.19	357.61	9.73	-71.46
O=C([O-])C1=CC=C(C(=O)N2CC[NH+](C3CCCC3)CC2)C=N1	REAL300004363019	0	43	0.0	-73.46	329.11	7.47	-65.99
O=C([O-])C1=CC=C(C(=O)N2CC[NH+](C3CCCC3)CC2)N=C1	REAL300004363020	0	43	0.0	-62.15	326.17	8.45	-53.70
O=C([O-])C1=CC=C(C(=O)N2CC[NH+](C3CCCC3)CC2)C(F)=C1	REAL300004363021	0	44	0.0	-73.22	336.14	9.39	-63.83
O=C([O-])C1=CN=C(C(=O)N2CC[NH+](C3CCCC3)CC2)C=N1	REAL300004363022	0	42	0.0	-65.17	321.48	6.59	-58.58
O=C([O-])[C@H]1CC[C@H](C(=O)N2CC[NH+](C3CCCC3)CC2)CC1	REAL300004363023	0	50	0.0	-73.24	356.44	9.78	-63.46
O=C([O-])C1CCC(C(=O)N2CC[NH+](C3CCCC3)CC2)CC1	REAL300004363024	0	50	0.0	-82.17	347.46	9.50	-72.67
O=C([O-])C1=CC=C(CC(=O)N2CC[NH+](C3CCCC3)CC2)C=C1	REAL300004363025	0	47	0.0	-88.48	351.93	10.13	-78.35
O=C([O-])C1=CN(CC(=O)N2CC[NH+](C3CCCC3)CC2)N=N1	REAL300004363026	0	43	0.0	-89.96	329.07	6.06	-83.90
CC1=NC(C(=O)N2CC[NH+](C3CCCC3)CC2)=CC=C1C(=O)[O-]	REAL300004363027	0	46	0.0	-64.23	346.09	9.04	-55.19
O=C([O-])C1=CC(Br)=CC(C(=O)N2CC[NH+](C3CCCC3)CC2)=C1	REAL300004363028	0	44	0.0	-73.58	354.70	9.94	-63.64
O=C([O-])C1=CC=C(C(=O)N2CC[NH+](C3CCCC3)CC2)C=C1	REAL300004363029	0	44	0.0	-75.21	325.30	9.04	-66.17
O=C([O-])CC1=CC=CC(C(=O)N2CC[NH+](C3CCCC3)CC2)=C1	REAL300004363030	0	47	0.0	-79.75	352.95	10.06	-69.69
O=C([O-])C1=CC=CC=C1C1=CC=CC=C1C(=O)N1CC[NH+](C2CCCC2)CC1	REAL300004363031	0	54	0.0	-77.30	395.31	13.20	-64.10
O=C([O-])CC1=C(C(=O)N2CC[NH+](C3CCCC3)CC2)C=CO1	REAL300004363032	0	44	0.0	-66.47	332.96	8.39	-58.08
CC1=COC(CC(=O)[O-])=C1C(=O)N1CC[NH+](C2CCCC2)CC1	REAL300004363033	0	47	0.0	-45.17	353.46	8.89	-36.28
O=C([O-])C1=CC=NC(C(=O)N2CC[NH+](C3CCCC3)CC2)=C1	REAL300004363034	0	43	0.0	-72.45	326.57	8.39	-64.06
O=C([O-])C1CCC(CC(=O)N2CC[NH+](C3CCCC3)CC2)CC1	REAL300004363035	0	53	0.0	-69.32	369.32	10.37	-58.95
O=C([O-])C12CCC(C(=O)N3CC[NH+](C4CCCC4)CC3)(CC1)C2	REAL300004363036	0	51	0.0	-86.97	353.70	9.52	-77.45
O=C([O-])C12CCC(C(=O)N3CC[NH+](C4CCCC4)CC3)(CC1)CC2	REAL300004363037	0	54	0.0	-77.44	366.16	9.99	-67.45
O=C([O-])C1=C2N=CC=C(C(=O)N3CC[NH+](C4CCCC4)CC3)N2N=C1	REAL300004363038	0	46	0.0	-86.78	361.28	8.34	-78.44
O=C([O-])CC1=C(C(=O)N2CC[NH+](C3CCCC3)CC2)NC2=CC=CC=C21	REAL300004363039	0	51	0.0	-77.87	380.17	10.61	-67.26
O=C([O-])C1=CC=C2CCCC(CC(=O)N3CC[NH+](C4CCCC4)CC3)C2=C1	REAL300004363040	0	57	0.0	-68.58	410.54	12.62	-55.96
CC1=C(C(=O)N2CC[NH+](C3CCCC3)CC2)C=C(C(=O)[O-])O1	REAL300004363041	0	44	0.0	-65.70	336.36	8.59	-57.11
CC1=C(C(=O)[O-])OC(C(=O)N2CC[NH+](C3CCCC3)CC2)=C1	REAL300004363042	0	44	0.0	-58.70	332.85	8.66	-50.04
O=C([O-])C1=CN(CC(=O)N2CC[NH+](C3CCCC3)CC2)N=C1	REAL300004363043	0	44	0.0	-85.03	339.63	7.80	-77.23
O=C([O-])C=CC1=CC=C(C(=O)N2CC[NH+](C3CCCC3)CC2)O1	REAL300004363044	0	45	0.0	-62.21	347.96	9.19	-53.02
O=C([O-])C1(C(=O)N2CC[NH+](C3CCCC3)CC2)CC2(CCC2)C1	REAL300004363045	0	51	0.0	-50.45	356.82	9.96	-40.49
O=C([O-])COC1=CC=C(C(=O)N2CC[NH+](C3CCCC3)CC2)C=C1	REAL300004363046	0	48	0.0	-75.37	356.31	9.32	-66.05
O=C([O-])C1=NN(C2=CC=CC=C2)C(C(=O)N2CC[NH+](C3CCCC3)CC2)C1	REAL300004363047	0	53	0.0	-85.94	399.08	10.23	-75.71
O=C([O-])CSCCC(=O)N1CC[NH+](C2CCCC2)CC1	REAL300004363048	0	44	0.0	-71.73	342.70	8.89	-62.84
O=C([O-])C1=CC=C(C(=O)N2CC[NH+](C3CCCC3)CC2)N=C1	REAL300004363049	0	43	0.0	-62.15	326.17	8.45	-53.70
CN1N=C(C(=O)[O-])C=C1C(=O)N1CC[NH+](C2CCCC2)CC1	REAL300004363050	0	44	0.0	-70.00	331.52	7.04	-62.96
C[C@@H]1C[C@H](C(=O)N2CC[NH+](C3CCCC3)CC2)O[C@H]1C(=O)[O-]	REAL300004363051	0	48	0.0	-80.27	349.95	9.04	-71.23
O=C([O-])CC1=CC=C(C(=O)N2CC[NH+](C3CCCC3)CC2)C=C1	REAL300004363052	0	47	0.0	-72.74	355.22	10.14	-62.60
O=C([O-])C=CC1=CC=C(C(=O)N2CC[NH+](C3CCCC3)CC2)C=C1	REAL300004363053	0	48	0.0	-77.28	357.38	10.32	-66.96
O=C([O-])C1=COC(C=CC(=O)N2CC[NH+](C3CCCC3)CC2)=C1	REAL300004363054	0	45	0.0	-76.47	345.20	8.85	-67.62
O=C([O-])CCC1=CC=CC=C1C(=O)N1CC[NH+](C2CCCC2)CC1	REAL300004363055	0	50	0.0	-74.72	369.30	10.84	-63.88
O=C([O-])C1=C(COCC(=O)N2CC[NH+](C3CCCC3)CC2)OC=N1	REAL300004363056	0	47	0.0	-83.93	360.03	5.22	-78.71
O=C([O-])C1=CC=C(C=CC(=O)N2CC[NH+](C3CCCC3)CC2)O1	REAL300004363057	0	45	0.0	-69.46	346.76	9.19	-60.27
CC1=CC=C(C(=O)N2CC[NH+](C3CCCC3)CC2)C=C1C(=O)[O-]	REAL300004363058	0	47	0.0	-82.88	342.75	9.61	-73.27
O=C([O-])C1=CN=CC(C(=O)N2CC[NH+](C3CCCC3)CC2)=C1	REAL300004363059	0	43	0.0	-77.49	319.87	7.15	-70.34
CC1=NC=C(C(=O)[O-])C=C1C(=O)N1CC[NH+](C2CCCC2)CC1	REAL300004363060	0	46	0.0	-62.53	345.92	8.15	-54.38
O=C([O-])C1=NN(CC(=O)N2CC[NH+](C3CCCC3)CC2)C=C1	REAL300004363061	0	44	0.0	-97.38	339.01	7.82	-89.56
O=C([O-])C1=NN(CCCC(=O)N2CC[NH+](C3CCCC3)CC2)C=C1	REAL300004363062	0	50	0.0	-96.84	382.56	9.24	-87.60
O=C([O-])CC[C@@H]1CC[C@H](C(=O)N2CC[NH+](C3CCCC3)CC2)O1	REAL300004363063	0	51	0.0	-84.93	371.86	9.47	-75.46
O=C([O-])[C@@H]1CO[C@H](CCC(=O)N2CC[NH+](C3CCCC3)CC2)C1	REAL300004363064	0	51	0.0	-73.33	373.77	8.52	-64.81
CC1=C(C(=O)N2CC[NH+](C3CCCC3)CC2)OC(C(=O)[O-])=C1	REAL300004363065	0	44	0.0	-58.82	332.93	8.78	-50.04
O=C([O-])[C@H]1C2C=CC(CC2)[C@H]1C(=O)N1CC[NH+](C2CCCC2)CC1	REAL300004363066	0	52	0.0	-70.94	355.75	10.96	-59.98
O=C([O-])[C@@H]1CCCC[C@@H]1C(=O)N1CC[NH+](C2CCCC2)CC1	REAL300004363067	0	50	0.0	-66.44	344.98	10.11	-56.33
O=C([O-])C1CCC[N@H+](CC(=O)N2CCN(C3CCCC3)CC2)C1	REAL300004363068	1	52	0.0	-42.76	359.85	7.02	-35.74
O=C([O-])C1CCC[N@@H+](CC(=O)N2CCN(C3CCCC3)CC2)C1	REAL300004363068	1	52	0.0	-46.03	367.25	7.46	-38.57
O=C([O-])C1(C(=O)N2CC[NH+](C3CCCC3)CC2)CC1C1=CC=CC=C1	REAL300004363069	0	51	0.0	-60.07	368.92	10.86	-49.21
O=C([O-])CC1=C(C(=O)N2CC[NH+](C3CCCC3)CC2)NC2=CC=CC=C21	REAL300004363070	0	51	0.0	-77.87	380.17	10.61	-67.26
O=C([O-])C1=CN(CC(=O)N2CC[NH+](C3CCCC3)CC2)C2=CC=CC=C12	REAL300004363071	0	51	0.0	-97.88	390.90	11.77	-86.11
O=C([O-])C1CC12CC(C(=O)N1CC[NH+](C3CCCC3)CC1)C2	REAL300004363072	0	48	0.0	-84.60	355.70	10.03	-74.57
CC(C)[C@@]1(C(=O)[O-])C[C@@H]1C(=O)N1CC[NH+](C2CCCC2)CC1	REAL300004363073	0	50	0.0	-82.66	360.52	10.80	-71.86
CC1=CC=C(C(=O)[O-])C=C1C(=O)N1CC[NH+](C2CCCC2)CC1	REAL300004363074	0	47	0.0	-64.59	351.00	9.95	-54.64
O=C([O-])C1=C(C(=O)N2CC[NH+](C3CCCC3)CC2)C=CS1	REAL300004363075	0	41	0.0	-72.42	319.76	9.25	-63.17
CC1=C(C(=O)[O-])C=NC=C1C(=O)N1CC[NH+](C2CCCC2)CC1	REAL300004363076	0	46	0.0	-70.27	340.86	8.00	-62.27
CC1=CC(C(=O)[O-])=CC=C1C(=O)N1CC[NH+](C2CCCC2)CC1	REAL300004363077	0	47	0.0	-72.90	351.84	10.01	-62.89
O=C([O-])C1=CC=C(C(=O)N2CC[NH+](C3CCCC3)CC2)C(Cl)=C1	REAL300004363078	0	44	0.0	-71.79	344.50	9.82	-61.97
O=C([O-])C1CC2(C1)CC(C(=O)N1CC[NH+](C3CCCC3)CC1)C2	REAL300004363079	0	51	0.0	-78.75	367.13	10.23	-68.52
COC1=CC(C(=O)[O-])=NC(C(=O)N2CC[NH+](C3CCCC3)CC2)=C1	REAL300004363080	0	47	0.0	-51.48	357.76	7.73	-43.75
CN1C(C(=O)[O-])=CC=C1C(=O)N1CC[NH+](C2CCCC2)CC1	REAL300004363081	0	45	0.0	-74.46	331.87	8.57	-65.89
O=C([O-])CCC1=CC=C(C(=O)N2CC[NH+](C3CCCC3)CC2)C=C1	REAL300004363082	0	50	0.0	-73.36	376.62	10.94	-62.42
CC1=NNC(C(=O)N2CC[NH+](C3CCCC3)CC2)=C1C(=O)[O-]	REAL300004363083	0	44	0.0	-74.55	328.47	7.42	-67.13
CC1=C(C(=O)[O-])C(C(=O)N2CC[NH+](C3CCCC3)CC2)=NN1	REAL300004363083	1	44	0.0	-75.37	326.67	7.90	-67.47
O=C([O-])C1C(F)(F)C12CC(C(=O)N1CC[NH+](C3CCCC3)CC1)C2	REAL300004363084	0	48	0.0	-63.08	360.24	9.89	-53.19
O=C([O-])C1=NC(C(=O)N2CC[NH+](C3CCCC3)CC2)=CS1	REAL300004363085	0	40	0.0	-52.23	318.34	7.35	-44.88
CC1=C(C(=O)N2CC[NH+](C3CCCC3)CC2)C=C(C(=O)[O-])S1	REAL300004363086	0	44	0.0	-62.81	343.62	9.16	-53.65
O=C([O-])C1=CC2=C(S1)SC(C(=O)N1CC[NH+](C3CCCC3)CC1)=C2	REAL300004363087	1	44	0.0	-78.25	358.40	9.85	-68.40
COC1=CC(C(=O)[O-])=C(Cl)C(C(=O)N2CC[NH+](C3CCCC3)CC2)=C1	REAL300004363088	0	48	0.0	-78.16	368.82	8.94	-69.22
CC1=C(C(=O)[O-])C=CC(F)=C1C(=O)N1CC[NH+](C2CCCC2)CC1	REAL300004363089	0	47	0.0	-64.59	351.72	9.71	-54.88
O=C([O-])C1=C2C=C(C(=O)N3CC[NH+](C4CCCC4)CC3)SC2=CC=C1	REAL300004363090	1	47	0.0	-80.94	366.34	10.59	-70.35
O=C([O-])C1=NC=CC=C1CCC(=O)N1CC[NH+](C2CCCC2)CC1	REAL300004363091	0	49	0.0	-75.60	360.94	8.92	-66.68
O=C([O-])C12CC(C(=O)N3CC[NH+](C4CCCC4)CC3)(C1)OC2	REAL300004363092	0	46	0.0	-67.62	339.71	7.49	-60.13
O=C([O-])C1=CC=C(/C=C/C(=O)N2CC[NH+](C3CCCC3)CC2)C=C1	REAL300004363093	0	48	0.0	-79.63	365.03	10.87	-68.76
O=C([O-])C1(C(=O)N2CC[NH+](C3CCCC3)CC2)CC2(CCC2)C1	REAL300004363094	0	51	0.0	-50.45	356.82	9.96	-40.49
CN1N=CC(C(=O)[O-])=C1C(=O)N1CC[NH+](C2CCCC2)CC1	REAL300004363095	0	44	0.0	-66.48	338.57	7.03	-59.45
O=C([O-])C1=CSC2=C1NC(C(=O)N1CC[NH+](C3CCCC3)CC1)=C2	REAL300004363096	0	45	0.0	-62.82	355.13	8.88	-53.94
O=C([O-])C1=CC2=C(C=C(C(=O)N3CC[NH+](C4CCCC4)CC3)N2)S1	REAL300004363097	0	45	0.0	-76.83	355.33	8.99	-67.84
O=C([O-])C1=COC2=C1NC(C(=O)N1CC[NH+](C3CCCC3)CC1)=C2	REAL300004363098	0	45	0.0	-64.75	346.42	8.00	-56.75
CC1=C(C(=O)[O-])C=CC=C1C(=O)N1CC[NH+](C2CCCC2)CC1	REAL300004363099	0	47	0.0	-76.15	345.27	9.85	-66.30
O=C([O-])C1=CC=C(C=CC(=O)N2CC[NH+](C3CCCC3)CC2)C=N1	REAL300004363100	0	47	0.0	-80.99	356.47	8.84	-72.15
O=C([O-])C1=CSC(C(=O)N2CC[NH+](C3CCCC3)CC2)=C1	REAL300004363101	1	41	0.0	-81.19	323.24	8.28	-72.91
O=C([O-])[C@H]1[C@@H]2CC[C@@H](O2)[C@H]1C(=O)N1CC[NH+](C2CCCC2)CC1	REAL300004363102	0	49	0.0	-66.29	351.09	7.81	-58.48
O=C([O-])C1=CC=CC2=C(C(=O)N3CC[NH+](C4CCCC4)CC3)C=CC=C12	REAL300004363103	0	50	0.0	-77.92	371.55	11.46	-66.46
CC(C)[C@]1(C(=O)N2CC[NH+](C3CCCC3)CC2)C[C@H]1C(=O)[O-]	REAL300004363104	0	50	0.0	-57.98	350.63	9.02	-48.96
CC1=CC(C(=O)[O-])=CC=C1CC(=O)N1CC[NH+](C2CCCC2)CC1	REAL300004363105	0	50	0.0	-90.33	368.64	10.60	-79.73
O=C([O-])C1=CSC(CC(=O)N2CC[NH+](C3CCCC3)CC2)=C1	REAL300004363106	0	44	0.0	-83.18	349.13	9.52	-73.66
O=C([O-])C1=CC=C(CC(=O)N2CC[NH+](C3CCCC3)CC2)C=C1F	REAL300004363107	0	47	0.0	-91.73	356.47	10.15	-81.58
O=C([O-])C1=C2CCCCC2=C(C(=O)N2CC[NH+](C3CCCC3)CC2)S1	REAL300004363108	0	51	0.0	-68.15	380.08	10.87	-57.28
O=C([O-])C12CCC(C(=O)N3CC[NH+](C4CCCC4)CC3)(CC1)CC2	REAL300004363109	0	54	0.0	-77.44	366.16	9.99	-67.45
O=C([O-])C1=CC=C(C(=O)N2CC[NH+](CC3CCCCC3)CC2)C=C1	REAL300004363110	0	50	0.0	-75.95	369.15	10.79	-65.16
O=C([O-])COC1=CC=CC(C(=O)N2CC[NH+](CC3CCCCC3)CC2)=C1	REAL300004363111	0	54	0.0	-82.67	400.23	11.07	-71.60
O=C([O-])C1=CC=CC(C(=O)N2CC[NH+](CC3CCCCC3)CC2)=C1	REAL300004363112	0	50	0.0	-86.48	368.07	10.74	-75.74
O=C([O-])C1=CC=C(C(=O)N2CC[NH+](CC3CCCCC3)CC2)S1	REAL300004363113	0	47	0.0	-72.88	359.59	9.89	-62.99
O=C([O-])C1=CC=CC(C(=O)N2CC[NH+](CC3CCCCC3)CC2)=N1	REAL300004363114	0	49	0.0	-53.93	365.08	9.83	-44.10
CC(SC1=CC=CC=C1C(=O)N1CC[NH+](CC2CCCCC2)CC1)C(=O)[O-]	REAL300004363115	0	57	0.0	-72.45	427.66	12.67	-59.78
O=C([O-])C1=CC=C(CCC(=O)N2CC[NH+](CC3CCCCC3)CC2)C=C1	REAL300004363116	0	56	0.0	-82.12	415.79	12.66	-69.46
O=C([O-])C1=CC(C(=O)N2CC[NH+](CC3CCCCC3)CC2)=CC=N1	REAL300004363117	0	49	0.0	-89.13	363.79	8.99	-80.14
O=C([O-])C1=CC=C(C=CC(=O)N2CC[NH+](CC3CCCCC3)CC2)C=C1	REAL300004363118	0	54	0.0	-82.59	403.22	12.32	-70.27
O=C([O-])C1=CC(C(=O)N2CC[NH+](CC3CCCCC3)CC2)=CC([N+](=O)[O-])=C1	REAL300004363119	0	52	0.0	-64.41	397.34	11.46	-52.95
O=C([O-])C1=CC(C(=O)N2CC[NH+](CC3CCCCC3)CC2)=CC([N+](=O)[O-])=C1	REAL300004363120	0	52	0.0	-64.41	397.34	11.46	-52.95
O=C([O-])C1=NN(C2=CC=CC=C2)C(C(=O)N2CC[NH+](CC3CCCCC3)CC2)=C1	REAL300004363121	0	57	0.0	-75.77	425.25	11.92	-63.85
O=C([O-])C1=CC=C(C(=O)N2CC[NH+](CC3CCCCC3)CC2)O1	REAL300004363122	0	47	0.0	-62.72	353.40	9.56	-53.16
O=C([O-])C1=CC=CC=C1CCC(=O)N1CC[NH+](CC2CCCCC2)CC1	REAL300004363123	0	56	0.0	-67.81	407.30	12.41	-55.40
CC1=CC(C(=O)N2CC[NH+](CC3CCCCC3)CC2)=CC(C)=C1OCC(=O)[O-]	REAL300004363124	0	60	0.0	-81.85	442.19	12.60	-69.25
O=C([O-])C1=CC=CC(CC(=O)N2CC[NH+](CC3CCCCC3)CC2)=C1	REAL300004363125	0	53	0.0	-85.37	394.53	11.82	-73.55
O=C([O-])C1CCCC(C(=O)N2CC[NH+](CC3CCCCC3)CC2)C1	REAL300004363126	0	56	0.0	-86.71	390.83	11.07	-75.64
O=C([O-])C1=CC=C(C(=O)N2CC[NH+](CC3CCCCC3)CC2)C=N1	REAL300004363127	0	49	0.0	-81.64	363.63	8.98	-72.66
O=C([O-])C1=CC=C(C(=O)N2CC[NH+](CC3CCCCC3)CC2)N=C1	REAL300004363128	0	49	0.0	-65.35	364.27	9.90	-55.45
CC(C)(CC(=O)[O-])CC(=O)N1CC[NH+](CC2CCCCC2)CC1	REAL300004363129	0	55	0.0	-76.87	379.00	10.60	-66.27
O=C([O-])C1=CC=C(C(=O)N2CC[NH+](CC3CCCCC3)CC2)C(F)=C1	REAL300004363130	0	50	0.0	-75.42	377.15	10.93	-64.49
O=C([O-])C1=CN=C(C(=O)N2CC[NH+](CC3CCCCC3)CC2)C=N1	REAL300004363131	0	48	0.0	-68.03	359.68	8.03	-60.00
O=C([O-])[C@H]1CC[C@H](C(=O)N2CC[NH+](CC3CCCCC3)CC2)CC1	REAL300004363132	0	56	0.0	-76.67	391.72	11.05	-65.62
O=C([O-])C1CCC(C(=O)N2CC[NH+](CC3CCCCC3)CC2)CC1	REAL300004363133	0	56	0.0	-77.23	394.85	11.19	-66.04
O=C([O-])C1=CC=C(CC(=O)N2CC[NH+](CC3CCCCC3)CC2)C=C1	REAL300004363134	0	53	0.0	-90.92	394.39	11.85	-79.07
O=C([O-])C1=CN(CC(=O)N2CC[NH+](CC3CCCCC3)CC2)N=N1	REAL300004363135	0	49	0.0	-92.34	371.64	7.79	-84.55
CC1=NC(C(=O)N2CC[NH+](CC3CCCCC3)CC2)=CC=C1C(=O)[O-]	REAL300004363136	0	52	0.0	-65.79	380.77	10.35	-55.44
O=C([O-])C1=CC=C(C(=O)N2CC[NH+](CC3CCCCC3)CC2)C=C1	REAL300004363137	0	50	0.0	-75.95	369.15	10.79	-65.16
O=C([O-])[C@@H]1CC[C@H](C(=O)N2CC[NH+](CC3CCCCC3)CC2)C1	REAL300004363138	0	53	0.0	-85.19	373.58	10.51	-74.68
O=C([O-])CC1=CC=CC(C(=O)N2CC[NH+](CC3CCCCC3)CC2)=C1	REAL300004363139	0	53	0.0	-82.67	389.49	11.52	-71.15
O=C([O-])CC1=C(C(=O)N2CC[NH+](CC3CCCCC3)CC2)C=CO1	REAL300004363140	0	50	0.0	-71.24	369.45	9.81	-61.43
CC1=COC(CC(=O)[O-])=C1C(=O)N1CC[NH+](CC2CCCCC2)CC1	REAL300004363141	0	53	0.0	-48.18	390.30	10.35	-37.83
O=C([O-])C1=CC=NC(C(=O)N2CC[NH+](CC3CCCCC3)CC2)=C1	REAL300004363142	0	49	0.0	-75.46	364.34	9.89	-65.57
O=C([O-])C12CC(C(=O)N3CC[NH+](CC4CCCCC4)CC3)(C1)C2	REAL300004363143	0	51	0.0	-75.62	367.92	10.50	-65.12
O=C([O-])C1(C(=O)N2CC[NH+](CC3CCCCC3)CC2)CCC1	REAL300004363144	0	50	0.0	-55.33	350.85	9.69	-45.64
O=C([O-])C1CCC(CC(=O)N2CC[NH+](CC3CCCCC3)CC2)CC1	REAL300004363145	0	59	0.0	-68.66	407.50	11.88	-56.78
O=C([O-])C12CCC(C(=O)N3CC[NH+](CC4CCCCC4)CC3)(CC1)C2	REAL300004363146	0	57	0.0	-88.52	396.12	11.23	-77.29
O=C([O-])C12CCC(C(=O)N3CC[NH+](CC4CCCCC4)CC3)(CC1)CC2	REAL300004363147	0	60	0.0	-80.84	404.81	11.49	-69.35
CC(C)(CC(=O)[O-])CC(=O)N1CC[NH+](CC2CCCCC2)CC1	REAL300004363148	0	55	0.0	-76.87	379.00	10.60	-66.27
CC(CC(=O)[O-])CC(=O)N1CC[NH+](CC2CCCCC2)CC1	REAL300004363149	0	52	0.0	-78.33	369.23	10.24	-68.09
O=C([O-])C1=C2N=CC=C(C(=O)N3CC[NH+](CC4CCCCC4)CC3)N2N=C1	REAL300004363150	0	52	0.0	-95.96	396.99	9.83	-86.13
O=C([O-])CC1=C(C(=O)N2CC[NH+](CC3CCCCC3)CC2)NC2=CC=CC=C21	REAL300004363151	0	57	0.0	-74.32	423.71	11.39	-62.93
O=C([O-])C1=CC(C(=O)N2CC[NH+](CC3CCCCC3)CC2)=NO1	REAL300004363152	0	46	0.0	-65.43	347.79	8.99	-56.44
O=C([O-])C1(C(=O)N2CC[NH+](CC3CCCCC3)CC2)CCCC1	REAL300004363153	0	53	0.0	-59.07	365.07	10.21	-48.86
O=C([O-])C1=CC=C2CCCC(CC(=O)N3CC[NH+](CC4CCCCC4)CC3)C2=C1	REAL300004363154	0	63	0.0	-71.09	448.74	14.08	-57.01
CC1=C(C(=O)N2CC[NH+](CC3CCCCC3)CC2)C=C(C(=O)[O-])O1	REAL300004363155	0	50	0.0	-67.11	370.64	10.06	-57.05
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CC1CC1(C(=O)[O-])C(=O)N1CC[NH+](CC2CCCCC2)CC1	REAL300004363220	0	50	0.0	-55.40	360.99	10.02	-45.38
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CC1=C(C(=O)[O-])C=CC=C1C(=O)N1CC[NH+](CC2CCCCC2)CC1	REAL300004363226	0	53	0.0	-79.05	382.19	11.33	-67.72
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CC(C)[C@]1(C(=O)N2CC[NH+](CC3CCCCC3)CC2)C[C@H]1C(=O)[O-]	REAL300004363232	0	56	0.0	-56.25	392.57	10.78	-45.47
CC1=CC(C(=O)[O-])=CC=C1CC(=O)N1CC[NH+](CC2CCCCC2)CC1	REAL300004363233	0	56	0.0	-92.92	411.20	12.32	-80.60
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CC1(C)[C@H](C(=O)[O-])[C@@H]1C(=O)N1CC[NH+](CC2CCCCC2)CC1	REAL300004363236	0	53	0.0	-72.73	375.69	10.64	-62.09
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CC1=CC(O)=C(C(C)C)C=C1NC(=O)C[N@@H+]1CCCC(C(=O)[O-])C1	REAL300004363315	0	50	0.0	-51.72	377.36	7.32	-44.40
CC1=CC(O)=C(C(C)C)C=C1NC(=O)C[N@H+]1CCCC(C(=O)[O-])C1	REAL300004363315	1	50	0.0	-50.19	371.92	7.34	-42.85
CC(C)[NH+]1CCN(C(=O)C2=CC=CC(OCC(=O)[O-])=C2)CC1	REAL300004363363	1	44	0.0	-81.60	331.25	7.95	-73.65
CC(C)[NH+]1CCN(C(=O)C2CCCN2S(=O)(=O)C2=CC=C(C(=O)[O-])O2)CC1	REAL300004363364	0	52	0.0	-76.08	408.39	6.59	-69.49
CC(C)[NH+]1CCN(C(=O)C2=CC=CC=C2SCC2=C(C(=O)[O-])C=CO2)CC1	REAL300004363365	1	51	0.0	-74.06	402.50	10.77	-63.29
CC(C)[NH+]1CCN(C(=O)C2=CC=CC=C2SC(C)C(=O)[O-])CC1	REAL300004363366	1	47	0.0	-75.38	359.18	9.53	-65.85
CCOC1=CC(C(=O)N2CC[NH+](C(C)C)CC2)=CC=C1OCC(=O)[O-]	REAL300004363367	1	51	0.0	-78.80	384.70	8.71	-70.09
CC(C)[NH+]1CCN(C(=O)CCC2=CC=C(C(=O)[O-])C=C2)CC1	REAL300004363368	0	46	0.0	-77.68	351.96	9.85	-67.83
CC(C)[NH+]1CCN(C(=O)C=CC2=CC=C(C(=O)[O-])C=C2)CC1	REAL300004363369	0	44	0.0	-78.38	339.29	9.51	-68.87
CC(C)[NH+]1CCN(C(=O)CNS(=O)(=O)C2=CC=C(C(=O)[O-])C=C2)CC1	REAL300004363370	0	48	0.0	-76.98	384.62	4.69	-72.29
CC(C)[NH+]1CCN(C(=O)C2=CC(C(=O)[O-])=CC([N+](=O)[O-])=C2)CC1	REAL300004363371	1	42	0.0	-59.99	328.46	8.34	-51.65
CC1=NN(C2=CC=C(C(=O)N3CC[NH+](C(C)C)CC3)C=C2)C(C)=C1CCC(=O)[O-]	REAL300004363372	0	59	0.0	-78.74	445.99	11.67	-67.07
CC(C)[NH+]1CCN(C(=O)C2=CC(C(=O)[O-])=CC([N+](=O)[O-])=C2)CC1	REAL300004363373	1	42	0.0	-59.99	328.46	8.34	-51.65
CC1=C(C(=O)[O-])C=NN1C1=CC=C(C(=O)N2CC[NH+](C(C)C)CC2)C=C1	REAL300004363374	0	50	0.0	-79.85	380.44	9.55	-70.30
CC(C)[NH+]1CCN(C(=O)C2=CC(C(=O)[O-])=NN2C2=CC=CC=C2)CC1	REAL300004363375	1	47	0.0	-72.39	358.08	8.86	-63.53
CC(C)[NH+]1CCN(C(=O)CCC2=CC=CC=C2C(=O)[O-])CC1	REAL300004363376	0	46	0.0	-64.91	343.36	9.60	-55.31
CC1=CC(C(=O)N2CC[NH+](C(C)C)CC2)=CC(C)=C1OCC(=O)[O-]	REAL300004363377	0	50	0.0	-75.33	378.22	9.73	-65.60
CC(C)[NH+]1CCN(C(=O)C2=CC(Br)=CC(C(=O)[O-])=C2)CC1	REAL300004363378	1	40	0.0	-76.49	321.76	8.27	-68.22
CC(C)[NH+]1CCN(C(=O)C2=CC=CC=C2C2=CC=CC=C2C(=O)[O-])CC1	REAL300004363379	0	50	0.0	-79.16	370.88	11.64	-67.52
CC(C)[NH+]1CCN(C(=O)C23CCC(C(=O)[O-])(CC2)CC3)CC1	REAL300004363380	1	50	0.0	-77.48	337.42	8.40	-69.08
CC(C)[NH+]1CCN(C(=O)C2=CC=NC3=C(C(=O)[O-])C=NN32)CC1	REAL300004363381	1	42	0.0	-85.40	333.96	7.00	-78.40
CC(C)[NH+]1CCN(C(=O)C2=C(CC(=O)[O-])C3=CC=CC=C3N2)CC1	REAL300004363382	1	47	0.0	-73.11	356.40	8.33	-64.78
CC(C)[NH+]1CCN(C(=O)CC2CCCC3=CC=C(C(=O)[O-])C=C32)CC1	REAL300004363383	0	53	0.0	-69.16	381.33	11.00	-58.16
CC(C)[NH+]1CCN(C(=O)C2=CC=C(OCC(=O)[O-])C=C2)CC1	REAL300004363384	0	44	0.0	-72.62	336.26	8.27	-64.35
CC(C)[NH+]1CCN(C(=O)C2CC(C(=O)[O-])=NN2C2=CC=CC=C2)CC1	REAL300004363385	0	49	0.0	-84.81	373.35	8.86	-75.95
CC(C)[NH+]1CCN(C(=O)C2=CC=C(C=CC(=O)[O-])C=C2)CC1	REAL300004363386	0	44	0.0	-77.42	337.35	9.27	-68.15
CC(C)[NH+]1CCN(C(=O)C2=CC=CC=C2CCC(=O)[O-])CC1	REAL300004363387	1	46	0.0	-73.14	341.28	9.19	-63.95
CC(C)[NH+]1CCN(C(=O)COCC2=C(C(=O)[O-])N=CO2)CC1	REAL300004363388	0	43	0.0	-81.59	338.66	4.12	-77.47
CC(C)[NH+]1CCN(C(=O)CCCN2C=CC(C(=O)[O-])=N2)CC1	REAL300004363389	0	46	0.0	-94.77	352.10	7.62	-87.15
CC(C)[NH+]1CCN(C(=O)[C@@H]2C3C=CC(CC3)[C@@H]2C(=O)[O-])CC1	REAL300004363390	0	48	0.0	-58.95	331.07	9.16	-49.79
CC(C)[NH+]1CCN(C(=O)C2(C(=O)[O-])CC2C2=CC=CC=C2)CC1	REAL300004363391	1	47	0.0	-66.47	353.21	9.94	-56.53
CC(C)[NH+]1CCN(C(=O)C2=C(CC(=O)[O-])C3=CC=CC=C3N2)CC1	REAL300004363392	1	47	0.0	-73.11	356.40	8.33	-64.78
CC(C)[NH+]1CCN(C(=O)CN2C=C(C(=O)[O-])C3=CC=CC=C32)CC1	REAL300004363393	0	47	0.0	-96.43	363.92	10.43	-86.00
CC(C)[NH+]1CCN(C(=O)C2=CC=C(C(=O)[O-])C=C2Cl)CC1	REAL300004363394	1	40	0.0	-70.29	320.57	8.47	-61.82
COC1=CC(C(=O)[O-])=NC(C(=O)N2CC[NH+](C(C)C)CC2)=C1	REAL300004363395	1	43	0.0	-50.97	330.78	6.39	-44.58
CC(C)[NH+]1CCN(C(=O)C2=CC=C(CCC(=O)[O-])C=C2)CC1	REAL300004363396	0	46	0.0	-71.48	348.79	9.57	-61.91
CC(C)[NH+]1CCN(C(=O)C2CC3(C2)C(C(=O)[O-])C3(F)F)CC1	REAL300004363397	0	44	0.0	-64.30	338.15	8.75	-55.55
COC1=CC(C(=O)[O-])=C(Cl)C(C(=O)N2CC[NH+](C(C)C)CC2)=C1	REAL300004363399	1	44	0.0	-71.67	347.35	7.69	-63.98
CC1=C(C(=O)[O-])C=CC(F)=C1C(=O)N1CC[NH+](C(C)C)CC1	REAL300004363400	1	43	0.0	-61.73	330.20	8.62	-53.11
CC(C)[NH+]1CCN(C(=O)C2=CC3=C(C(=O)[O-])C=CC=C3S2)CC1	REAL300004363401	1	43	0.0	-79.84	339.00	9.24	-70.60
CC(C)[NH+]1CCN(C(=O)CCC2=CC=CN=C2C(=O)[O-])CC1	REAL300004363402	0	45	0.0	-70.00	339.52	7.83	-62.17
CC(C)[NH+]1CCN(C(=O)/C=C/C2=CC=C(C(=O)[O-])C=C2)CC1	REAL300004363403	0	44	0.0	-78.35	339.29	9.51	-68.84
CC(C)[NH+]1CCN(C(=O)C2=CC3=C(N2)C(C(=O)[O-])=CS3)CC1	REAL300004363404	1	41	0.0	-61.56	327.78	7.54	-54.02
CC(C)[NH+]1CCN(C(=O)C2=CC3=C(C=C(C(=O)[O-])S3)N2)CC1	REAL300004363405	1	41	0.0	-76.55	324.52	7.40	-69.15
CC(C)[NH+]1CCN(C(=O)C2=CC3=C(N2)C(C(=O)[O-])=CO3)CC1	REAL300004363406	1	41	0.0	-64.95	315.65	6.42	-58.53
CC(C)[NH+]1CCN(C(=O)C=CC2=CC=C(C(=O)[O-])N=C2)CC1	REAL300004363407	0	43	0.0	-79.89	331.57	7.47	-72.42
CC(C)[NH+]1CCN(C(=O)C2=CC=CC3=C(C(=O)[O-])C=CC=C23)CC1	REAL300004363408	0	46	0.0	-78.18	342.33	9.84	-68.34
CC1=CC(C(=O)[O-])=CC=C1CC(=O)N1CC[NH+](C(C)C)CC1	REAL300004363409	0	46	0.0	-88.80	347.27	9.51	-79.29
CC(C)[NH+]1CCN(C(=O)CC2=CC=C(C(=O)[O-])C(F)=C2)CC1	REAL300004363410	0	43	0.0	-90.19	335.11	9.06	-81.13
CC(C)[NH+]1CCN(C(=O)C2=C3CCCCC3=C(C(=O)[O-])S2)CC1	REAL300004363411	1	47	0.0	-67.09	353.07	9.51	-57.58
CC(C)[NH+]1CCN(C(=O)C23CCC(C(=O)[O-])(CC2)CC3)CC1	REAL300004363412	1	50	0.0	-77.48	337.42	8.40	-69.08
CCN(C(=O)C1=CC=C(C(=O)[O-])C=C1)C1CC[N@H+](CC2=CC=CC=C2)C1	REAL300004363442	0	50	0.0	-70.69	382.17	11.81	-58.88
CCN(C(=O)C1=CC=C(C(=O)[O-])C=C1)C1CC[N@@H+](CC2=CC=CC=C2)C1	REAL300004363442	1	50	0.0	-70.68	384.47	11.90	-58.78
CCN(C(=O)C1=CC=CC(OCC(=O)[O-])=C1)C1CC[N@H+](CC2=CC=CC=C2)C1	REAL300004363443	0	54	0.0	-67.48	414.52	12.33	-55.15
CCN(C(=O)C1=CC=CC(OCC(=O)[O-])=C1)C1CC[N@@H+](CC2=CC=CC=C2)C1	REAL300004363443	1	54	0.0	-68.74	414.19	12.15	-56.59
CCN(C(=O)C1=CC=CC(C(=O)[O-])=C1)C1CC[N@H+](CC2=CC=CC=C2)C1	REAL300004363444	0	50	0.0	-70.14	383.43	12.05	-58.09
CCN(C(=O)C1=CC=CC(C(=O)[O-])=C1)C1CC[N@@H+](CC2=CC=CC=C2)C1	REAL300004363444	1	50	0.0	-71.74	382.18	11.86	-59.88
CCN(C(=O)C1=CC=C(C(=O)[O-])S1)C1CC[N@H+](CC2=CC=CC=C2)C1	REAL300004363445	0	47	0.0	-70.81	370.90	10.70	-60.11
CCN(C(=O)C1=CC=C(C(=O)[O-])S1)C1CC[N@@H+](CC2=CC=CC=C2)C1	REAL300004363445	1	47	0.0	-70.79	372.57	10.96	-59.83
CCN(C(=O)C1=CC=CC(C(=O)[O-])=N1)C1CC[N@H+](CC2=CC=CC=C2)C1	REAL300004363446	0	49	0.0	-62.42	380.00	11.64	-50.78
CCN(C(=O)C1=CC=CC(C(=O)[O-])=N1)C1CC[N@@H+](CC2=CC=CC=C2)C1	REAL300004363446	1	49	0.0	-61.91	380.60	11.64	-50.27
CCN(C(=O)CCC1=CC=C(C(=O)[O-])C=C1)C1CC[N@H+](CC2=CC=CC=C2)C1	REAL300004363447	0	56	0.0	-74.88	432.56	13.96	-60.92
CCN(C(=O)CCC1=CC=C(C(=O)[O-])C=C1)C1CC[N@@H+](CC2=CC=CC=C2)C1	REAL300004363447	1	56	0.0	-74.07	433.14	13.79	-60.28
CCN(C(=O)C1=CC=NC(C(=O)[O-])=C1)C1CC[N@H+](CC2=CC=CC=C2)C1	REAL300004363448	0	49	0.0	-73.67	379.27	10.29	-63.38
CCN(C(=O)C1=CC=NC(C(=O)[O-])=C1)C1CC[N@@H+](CC2=CC=CC=C2)C1	REAL300004363448	1	49	0.0	-86.49	365.55	9.14	-77.35
CCN(C(=O)C=CC1=CC=C(C(=O)[O-])C=C1)C1CC[N@H+](CC2=CC=CC=C2)C1	REAL300004363449	0	54	0.0	-73.60	421.92	13.71	-59.89
CCN(C(=O)C=CC1=CC=C(C(=O)[O-])C=C1)C1CC[N@@H+](CC2=CC=CC=C2)C1	REAL300004363449	1	54	0.0	-73.61	422.09	13.53	-60.08
CCN(C(=O)C1=CC(C(=O)[O-])=CC([N+](=O)[O-])=C1)C1CC[N@H+](CC2=CC=CC=C2)C1	REAL300004363450	0	52	0.0	-67.77	409.87	12.66	-55.11
CCN(C(=O)C1=CC(C(=O)[O-])=CC([N+](=O)[O-])=C1)C1CC[N@@H+](CC2=CC=CC=C2)C1	REAL300004363450	1	52	0.0	-64.97	411.63	12.54	-52.43
CCN(C(=O)C1=CC(C(=O)[O-])=CC([N+](=O)[O-])=C1)C1CC[N@H+](CC2=CC=CC=C2)C1	REAL300004363451	0	52	0.0	-67.77	409.87	12.66	-55.11
CCN(C(=O)C1=CC(C(=O)[O-])=CC([N+](=O)[O-])=C1)C1CC[N@@H+](CC2=CC=CC=C2)C1	REAL300004363451	1	52	0.0	-64.97	411.63	12.54	-52.43
CCN(C(=O)C1=CC=C(C(=O)[O-])O1)C1CC[N@H+](CC2=CC=CC=C2)C1	REAL300004363452	0	47	0.0	-64.57	367.18	10.69	-53.88
CCN(C(=O)C1=CC=C(C(=O)[O-])O1)C1CC[N@@H+](CC2=CC=CC=C2)C1	REAL300004363452	1	47	0.0	-63.47	369.90	10.75	-52.72
CCN(C(=O)CCC1=CC=CC=C1C(=O)[O-])C1CC[N@H+](CC2=CC=CC=C2)C1	REAL300004363453	0	56	0.0	-58.98	423.92	13.69	-45.29
CCN(C(=O)CCC1=CC=CC=C1C(=O)[O-])C1CC[N@@H+](CC2=CC=CC=C2)C1	REAL300004363453	1	56	0.0	-64.59	424.06	13.71	-50.88
CCN(C(=O)CC1=CC=CC(C(=O)[O-])=C1)C1CC[N@H+](CC2=CC=CC=C2)C1	REAL300004363454	0	53	0.0	-76.10	411.17	13.14	-62.96
CCN(C(=O)CC1=CC=CC(C(=O)[O-])=C1)C1CC[N@@H+](CC2=CC=CC=C2)C1	REAL300004363454	1	53	0.0	-71.91	410.72	12.85	-59.06
CCN(C(=O)C1CCCC(C(=O)[O-])C1)C1CC[N@H+](CC2=CC=CC=C2)C1	REAL300004363455	0	56	0.0	-90.40	407.42	11.96	-78.44
CCN(C(=O)C1CCCC(C(=O)[O-])C1)C1CC[N@@H+](CC2=CC=CC=C2)C1	REAL300004363455	1	56	0.0	-80.15	405.71	12.08	-68.07
CCN(C(=O)C1=CC=C(C(=O)[O-])N=C1)C1CC[N@H+](CC2=CC=CC=C2)C1	REAL300004363456	0	49	0.0	-72.99	377.85	9.96	-63.03
CCN(C(=O)C1=CC=C(C(=O)[O-])N=C1)C1CC[N@@H+](CC2=CC=CC=C2)C1	REAL300004363456	1	49	0.0	-72.75	377.97	10.00	-62.75
CCN(C(=O)C1=CC=C(C(=O)[O-])C=N1)C1CC[N@H+](CC2=CC=CC=C2)C1	REAL300004363457	0	49	0.0	-63.87	379.19	11.73	-52.14
CCN(C(=O)C1=CC=C(C(=O)[O-])C=N1)C1CC[N@@H+](CC2=CC=CC=C2)C1	REAL300004363457	1	49	0.0	-63.95	379.85	11.69	-52.26
CCN(C(=O)CC(C)(C)CC(=O)[O-])C1CC[N@H+](CC2=CC=CC=C2)C1	REAL300004363458	0	55	0.0	-74.29	392.46	11.51	-62.78
CCN(C(=O)CC(C)(C)CC(=O)[O-])C1CC[N@@H+](CC2=CC=CC=C2)C1	REAL300004363458	1	55	0.0	-65.03	396.33	11.92	-53.11
CCN(C(=O)C1=CC=C(C(=O)[O-])C=C1F)C1CC[N@H+](CC2=CC=CC=C2)C1	REAL300004363459	0	50	0.0	-68.47	393.55	12.04	-56.43
CCN(C(=O)C1=CC=C(C(=O)[O-])C=C1F)C1CC[N@@H+](CC2=CC=CC=C2)C1	REAL300004363459	1	50	0.0	-70.73	395.36	12.12	-58.61
CCN(C(=O)C1=CN=C(C(=O)[O-])C=N1)C1CC[N@H+](CC2=CC=CC=C2)C1	REAL300004363460	0	48	0.0	-66.96	374.89	9.81	-57.15
CCN(C(=O)C1=CN=C(C(=O)[O-])C=N1)C1CC[N@@H+](CC2=CC=CC=C2)C1	REAL300004363460	1	48	0.0	-66.79	375.47	9.82	-56.97
CCN(C(=O)[C@H]1CC[C@H](C(=O)[O-])CC1)C1CC[N@H+](CC2=CC=CC=C2)C1	REAL300004363461	0	56	0.0	-78.36	403.20	11.91	-66.45
CCN(C(=O)[C@H]1CC[C@H](C(=O)[O-])CC1)C1CC[N@@H+](CC2=CC=CC=C2)C1	REAL300004363461	1	56	0.0	-78.10	409.74	12.14	-65.96
CCN(C(=O)C1CCC(C(=O)[O-])CC1)C1CC[N@H+](CC2=CC=CC=C2)C1	REAL300004363462	0	56	0.0	-75.73	409.17	12.12	-63.61
CCN(C(=O)C1CCC(C(=O)[O-])CC1)C1CC[N@@H+](CC2=CC=CC=C2)C1	REAL300004363462	1	56	0.0	-87.51	401.36	11.91	-75.60
CCN(C(=O)CC1=CC=C(C(=O)[O-])C=C1)C1CC[N@H+](CC2=CC=CC=C2)C1	REAL300004363463	0	53	0.0	-75.62	409.44	12.89	-62.73
CCN(C(=O)CC1=CC=C(C(=O)[O-])C=C1)C1CC[N@@H+](CC2=CC=CC=C2)C1	REAL300004363463	1	53	0.0	-74.85	411.74	12.98	-61.87
CCN(C(=O)CN1C=C(C(=O)[O-])N=N1)C1CC[N@H+](CC2=CC=CC=C2)C1	REAL300004363464	0	49	0.0	-76.20	386.62	8.82	-67.38
CCN(C(=O)CN1C=C(C(=O)[O-])N=N1)C1CC[N@@H+](CC2=CC=CC=C2)C1	REAL300004363464	1	49	0.0	-78.09	387.89	8.79	-69.30
CCN(C(=O)C1=CC=C(C(=O)[O-])C(C)=N1)C1CC[N@H+](CC2=CC=CC=C2)C1	REAL300004363465	0	52	0.0	-64.14	394.93	12.20	-51.94
CCN(C(=O)C1=CC=C(C(=O)[O-])C(C)=N1)C1CC[N@@H+](CC2=CC=CC=C2)C1	REAL300004363465	1	52	0.0	-63.87	396.25	12.16	-51.71
CCN(C(=O)C1=CC=C(C(=O)[O-])C=C1)C1CC[N@H+](CC2=CC=CC=C2)C1	REAL300004363466	0	50	0.0	-70.69	382.17	11.81	-58.88
CCN(C(=O)C1=CC=C(C(=O)[O-])C=C1)C1CC[N@@H+](CC2=CC=CC=C2)C1	REAL300004363466	1	50	0.0	-70.68	384.47	11.90	-58.78
CCN(C(=O)[C@H]1CC[C@@H](C(=O)[O-])C1)C1CC[N@H+](CC2=CC=CC=C2)C1	REAL300004363467	0	53	0.0	-80.96	390.25	11.53	-69.43
CCN(C(=O)[C@H]1CC[C@@H](C(=O)[O-])C1)C1CC[N@@H+](CC2=CC=CC=C2)C1	REAL300004363467	1	53	0.0	-82.07	387.51	11.45	-70.62
CCN(C(=O)C1=CC=CC(CC(=O)[O-])=C1)C1CC[N@H+](CC2=CC=CC=C2)C1	REAL300004363468	0	53	0.0	-66.77	405.62	12.83	-53.94
CCN(C(=O)C1=CC=CC(CC(=O)[O-])=C1)C1CC[N@@H+](CC2=CC=CC=C2)C1	REAL300004363468	1	53	0.0	-62.91	405.29	12.64	-50.27
CCN(C(=O)C1=C(CC(=O)[O-])OC=C1)C1CC[N@H+](CC2=CC=CC=C2)C1	REAL300004363469	0	50	0.0	-64.57	378.63	11.26	-53.31
CCN(C(=O)C1=C(CC(=O)[O-])OC=C1)C1CC[N@@H+](CC2=CC=CC=C2)C1	REAL300004363469	1	50	0.0	-57.51	387.03	11.12	-46.39
CCN(C(=O)C1=C(CC(=O)[O-])OC=C1C)C1CC[N@H+](CC2=CC=CC=C2)C1	REAL300004363470	0	53	0.0	-53.51	401.90	11.43	-42.08
CCN(C(=O)C1=C(CC(=O)[O-])OC=C1C)C1CC[N@@H+](CC2=CC=CC=C2)C1	REAL300004363470	1	53	0.0	-60.05	414.86	11.75	-48.30
CCN(C(=O)C1=CC(C(=O)[O-])=CC=N1)C1CC[N@H+](CC2=CC=CC=C2)C1	REAL300004363471	0	49	0.0	-65.85	377.60	11.49	-54.36
CCN(C(=O)C1=CC(C(=O)[O-])=CC=N1)C1CC[N@@H+](CC2=CC=CC=C2)C1	REAL300004363471	1	49	0.0	-66.11	379.90	11.71	-54.40
CCN(C(=O)CC1CCC(C(=O)[O-])CC1)C1CC[N@H+](CC2=CC=CC=C2)C1	REAL300004363472	0	59	0.0	-71.38	431.30	13.41	-57.97
CCN(C(=O)CC1CCC(C(=O)[O-])CC1)C1CC[N@@H+](CC2=CC=CC=C2)C1	REAL300004363472	1	59	0.0	-62.92	423.54	12.97	-49.95
CCN(C(=O)CC(C)(C)CC(=O)[O-])C1CC[N@H+](CC2=CC=CC=C2)C1	REAL300004363473	0	55	0.0	-74.29	392.46	11.51	-62.78
CCN(C(=O)CC(C)(C)CC(=O)[O-])C1CC[N@@H+](CC2=CC=CC=C2)C1	REAL300004363473	1	55	0.0	-65.03	396.33	11.92	-53.11
CCN(C(=O)CCCC(=O)[O-])C1CC[N@H+](CC2=CC=CC=C2)C1	REAL300004363474	0	49	0.0	-65.89	373.31	11.07	-54.82
CCN(C(=O)CCCC(=O)[O-])C1CC[N@@H+](CC2=CC=CC=C2)C1	REAL300004363474	1	49	0.0	-65.30	373.88	10.91	-54.39
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CCN(C(=O)C1=CC=C(CCC(=O)[O-])C=C1)C1CC[N@@H+](CC2=CC=CC=C2)C1	REAL300004363524	1	56	0.0	-68.73	425.99	13.65	-55.08
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CCN(C(=O)CC1(CC(=O)[O-])CC1)C1CC[N@@H+](CC2=CC=CC=C2)C1	REAL300004363525	1	53	0.0	-63.36	395.28	11.64	-51.72
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CCN(C(=O)C1CC2(C1)C(C(=O)[O-])C2(F)F)C1CC[N@@H+](CC2=CC=CC=C2)C1	REAL300004363526	1	54	0.0	-67.24	414.73	12.43	-54.81
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CCN(C(=O)C1=CSC(C(=O)[O-])=N1)C1CC[N@@H+](CC2=CC=CC=C2)C1	REAL300004363527	1	46	0.0	-59.45	372.80	10.40	-49.05
CCN(C(=O)C(OC)C(=O)[O-])C1CC[N@H+](CC2=CC=CC=C2)C1	REAL300004363528	0	47	0.0	-59.61	359.80	9.54	-50.07
CCN(C(=O)C(OC)C(=O)[O-])C1CC[N@@H+](CC2=CC=CC=C2)C1	REAL300004363528	1	47	0.0	-57.88	357.06	9.46	-48.42
CCN(C(=O)[C@@]1(C)C[C@H]1C(=O)[O-])C1CC[N@H+](CC2=CC=CC=C2)C1	REAL300004363529	0	50	0.0	-66.23	369.35	10.48	-55.75
CCN(C(=O)[C@@]1(C)C[C@H]1C(=O)[O-])C1CC[N@@H+](CC2=CC=CC=C2)C1	REAL300004363529	1	50	0.0	-64.32	369.21	10.57	-53.75
CCN(C(=O)C1=C(C)SC(C(=O)[O-])=C1)C1CC[N@H+](CC2=CC=CC=C2)C1	REAL300004363530	0	50	0.0	-67.43	389.31	11.62	-55.81
CCN(C(=O)C1=C(C)SC(C(=O)[O-])=C1)C1CC[N@@H+](CC2=CC=CC=C2)C1	REAL300004363530	1	50	0.0	-65.34	391.32	11.68	-53.66
CCN(C(=O)CCC1=CC=CN=C1C(=O)[O-])C1CC[N@H+](CC2=CC=CC=C2)C1	REAL300004363531	0	55	0.0	-63.68	420.10	11.93	-51.75
CCN(C(=O)CCC1=CC=CN=C1C(=O)[O-])C1CC[N@@H+](CC2=CC=CC=C2)C1	REAL300004363531	1	55	0.0	-63.87	420.50	11.95	-51.92
CCN(C(=O)C(C)C(=O)[O-])C1CC[N@H+](CC2=CC=CC=C2)C1	REAL300004363532	0	46	0.0	-63.16	344.71	10.47	-52.69
CCN(C(=O)C(C)C(=O)[O-])C1CC[N@@H+](CC2=CC=CC=C2)C1	REAL300004363532	1	46	0.0	-61.62	343.38	10.43	-51.19
CCN(C(=O)/C=C/C1=CC=C(C(=O)[O-])C=C1)C1CC[N@H+](CC2=CC=CC=C2)C1	REAL300004363533	0	54	0.0	-74.14	420.31	13.46	-60.68
CCN(C(=O)/C=C/C1=CC=C(C(=O)[O-])C=C1)C1CC[N@@H+](CC2=CC=CC=C2)C1	REAL300004363533	1	54	0.0	-73.39	420.31	13.45	-59.94
CCN(C(=O)C1=CC2=C(N1)C(C(=O)[O-])=CS2)C1CC[N@H+](CC2=CC=CC=C2)C1	REAL300004363534	0	51	0.0	-65.01	402.65	12.31	-52.70
CCN(C(=O)C1=CC2=C(N1)C(C(=O)[O-])=CS2)C1CC[N@@H+](CC2=CC=CC=C2)C1	REAL300004363534	1	51	0.0	-67.24	404.40	12.05	-55.19
CCN(C(=O)C1=CC2=C(C=C(C(=O)[O-])S2)N1)C1CC[N@H+](CC2=CC=CC=C2)C1	REAL300004363535	0	51	0.0	-74.64	403.13	11.86	-62.78
CCN(C(=O)C1=CC2=C(C=C(C(=O)[O-])S2)N1)C1CC[N@@H+](CC2=CC=CC=C2)C1	REAL300004363535	1	51	0.0	-74.26	404.94	11.95	-62.31
CCN(C(=O)C1=CC2=C(N1)C(C(=O)[O-])=CO2)C1CC[N@H+](CC2=CC=CC=C2)C1	REAL300004363536	0	51	0.0	-68.70	394.73	10.89	-57.81
CCN(C(=O)C1=CC2=C(N1)C(C(=O)[O-])=CO2)C1CC[N@@H+](CC2=CC=CC=C2)C1	REAL300004363536	1	51	0.0	-68.11	396.65	10.96	-57.15
CCN(C(=O)C1=CC=CC(C(=O)[O-])=C1C)C1CC[N@H+](CC2=CC=CC=C2)C1	REAL300004363537	0	53	0.0	-71.27	398.61	12.44	-58.83
CCN(C(=O)C1=CC=CC(C(=O)[O-])=C1C)C1CC[N@@H+](CC2=CC=CC=C2)C1	REAL300004363537	1	53	0.0	-69.31	399.92	12.41	-56.90
CCN(C(=O)C=CC1=CC=C(C(=O)[O-])N=C1)C1CC[N@H+](CC2=CC=CC=C2)C1	REAL300004363538	0	53	0.0	-75.63	417.69	11.94	-63.69
CCN(C(=O)C=CC1=CC=C(C(=O)[O-])N=C1)C1CC[N@@H+](CC2=CC=CC=C2)C1	REAL300004363538	1	53	0.0	-76.03	417.59	11.93	-64.10
CCN(C(=O)C1=CC(C(=O)[O-])=CS1)C1CC[N@H+](CC2=CC=CC=C2)C1	REAL300004363539	0	47	0.0	-77.57	370.12	10.52	-67.05
CCN(C(=O)C1=CC(C(=O)[O-])=CS1)C1CC[N@@H+](CC2=CC=CC=C2)C1	REAL300004363539	1	47	0.0	-76.85	371.58	10.61	-66.24
CCN(C(=O)[C@@H]1[C@H]2CC[C@H](O2)[C@@H]1C(=O)[O-])C1CC[N@H+](CC2=CC=CC=C2)C1	REAL300004363540	0	55	0.0	-58.59	400.45	9.97	-48.62
CCN(C(=O)[C@@H]1[C@H]2CC[C@H](O2)[C@@H]1C(=O)[O-])C1CC[N@@H+](CC2=CC=CC=C2)C1	REAL300004363540	1	55	0.0	-62.03	403.00	10.38	-51.65
CCN(C(=O)[C@@]1(C(C)C)C[C@H]1C(=O)[O-])C1CC[N@H+](CC2=CC=CC=C2)C1	REAL300004363541	0	56	0.0	-66.18	391.75	11.78	-54.40
CCN(C(=O)[C@@]1(C(C)C)C[C@H]1C(=O)[O-])C1CC[N@@H+](CC2=CC=CC=C2)C1	REAL300004363541	1	56	0.0	-59.93	399.75	11.66	-48.27
CCN(C(=O)CC1=CC=C(C(=O)[O-])C=C1C)C1CC[N@H+](CC2=CC=CC=C2)C1	REAL300004363542	0	56	0.0	-77.63	426.08	13.35	-64.28
CCN(C(=O)CC1=CC=C(C(=O)[O-])C=C1C)C1CC[N@@H+](CC2=CC=CC=C2)C1	REAL300004363542	1	56	0.0	-76.84	428.35	13.45	-63.39
CCN(C(=O)CC1=CC(C(=O)[O-])=CS1)C1CC[N@H+](CC2=CC=CC=C2)C1	REAL300004363543	0	50	0.0	-84.39	395.65	11.78	-72.61
CCN(C(=O)CC1=CC(C(=O)[O-])=CS1)C1CC[N@@H+](CC2=CC=CC=C2)C1	REAL300004363543	1	50	0.0	-74.47	402.79	12.08	-62.39
CCN(C(=O)CC1=CC=C(C(=O)[O-])C(F)=C1)C1CC[N@H+](CC2=CC=CC=C2)C1	REAL300004363544	0	53	0.0	-79.25	415.72	13.18	-66.07
CCN(C(=O)CC1=CC=C(C(=O)[O-])C(F)=C1)C1CC[N@@H+](CC2=CC=CC=C2)C1	REAL300004363544	1	53	0.0	-78.76	416.08	13.19	-65.57
CCN(C(=O)[C@H]1[C@@H](C(=O)[O-])C1(C)C)C1CC[N@H+](CC2=CC=CC=C2)C1	REAL300004363545	0	53	0.0	-48.38	391.84	11.93	-36.45
CCN(C(=O)[C@H]1[C@@H](C(=O)[O-])C1(C)C)C1CC[N@@H+](CC2=CC=CC=C2)C1	REAL300004363545	1	53	0.0	-72.49	386.10	11.44	-61.05
COC1=CC=C(N2CCN(C(=O)C[N@@H+]3CCCC(C(=O)[O-])C3)CC2)C(OC)=C1	REAL300004363615	0	57	0.0	-50.12	426.28	7.38	-42.74
COC1=CC=C(N2CCN(C(=O)C[N@H+]3CCCC(C(=O)[O-])C3)CC2)C(OC)=C1	REAL300004363615	1	57	0.0	-46.94	418.78	6.91	-40.03
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C[N@@H+]1CCCC1CCNC(=O)C1=CC=CC(OCC(=O)[O-])=C1	REAL300004363744	0	44	0.0	-77.19	349.10	7.66	-69.53
C[N@H+]1CCCC1CCNC(=O)C1=CC=CC(OCC(=O)[O-])=C1	REAL300004363744	1	44	0.0	-83.45	343.76	7.17	-76.28
C[N@@H+]1CCCC1CCNC(=O)C1CCCN1S(=O)(=O)C1=CC=C(C(=O)[O-])O1	REAL300004363745	0	52	0.0	-79.04	416.98	5.59	-73.45
C[N@H+]1CCCC1CCNC(=O)C1CCCN1S(=O)(=O)C1=CC=C(C(=O)[O-])O1	REAL300004363745	1	52	0.0	-80.56	417.16	5.59	-74.97
C[N@@H+]1CCCC1CCNC(=O)C1=CC=CC=C1SCC1=C(C(=O)[O-])C=CO1	REAL300004363746	0	51	0.0	-80.49	414.31	10.41	-70.08
C[N@H+]1CCCC1CCNC(=O)C1=CC=CC=C1SCC1=C(C(=O)[O-])C=CO1	REAL300004363746	1	51	0.0	-87.61	408.99	9.93	-77.68
CC(SC1=CC=CC=C1C(=O)NCCC1CCC[N@@H+]1C)C(=O)[O-]	REAL300004363747	0	47	0.0	-83.48	365.24	8.66	-74.82
CC(SC1=CC=CC=C1C(=O)NCCC1CCC[N@H+]1C)C(=O)[O-]	REAL300004363747	1	47	0.0	-76.33	370.58	9.14	-67.19
CCOC1=CC(C(=O)NCCC2CCC[N@@H+]2C)=CC=C1OCC(=O)[O-]	REAL300004363748	0	51	0.0	-81.22	394.77	7.86	-73.36
CCOC1=CC(C(=O)NCCC2CCC[N@H+]2C)=CC=C1OCC(=O)[O-]	REAL300004363748	1	51	0.0	-77.56	396.28	8.16	-69.40
C[N@@H+]1CCCC1CCNC(=O)CCC1=CC=C(C(=O)[O-])C=C1	REAL300004363749	0	46	0.0	-79.69	358.71	8.40	-71.29
C[N@H+]1CCCC1CCNC(=O)CCC1=CC=C(C(=O)[O-])C=C1	REAL300004363749	1	46	0.0	-79.70	358.76	8.40	-71.30
C[N@@H+]1CCCC1CCNC(=O)C=CC1=CC=C(C(=O)[O-])C=C1	REAL300004363750	0	44	0.0	-75.82	348.72	8.39	-67.43
C[N@H+]1CCCC1CCNC(=O)C=CC1=CC=C(C(=O)[O-])C=C1	REAL300004363750	1	44	0.0	-79.64	347.22	8.10	-71.54
C[N@@H+]1CCCC1CCNC(=O)CNS(=O)(=O)C1=CC=C(C(=O)[O-])C=C1	REAL300004363751	0	48	0.0	-74.18	396.74	3.77	-70.41
C[N@H+]1CCCC1CCNC(=O)CNS(=O)(=O)C1=CC=C(C(=O)[O-])C=C1	REAL300004363751	1	48	0.0	-77.86	391.43	3.29	-74.57
C[N@@H+]1CCCC1CCNC(=O)C1=CC(C(=O)[O-])=CC([N+](=O)[O-])=C1	REAL300004363752	0	42	0.0	-71.98	342.36	7.86	-64.12
C[N@H+]1CCCC1CCNC(=O)C1=CC(C(=O)[O-])=CC([N+](=O)[O-])=C1	REAL300004363752	1	42	0.0	-77.07	340.84	7.56	-69.51
CC1=NN(C2=CC=C(C(=O)NCCC3CCC[N@H+]3C)C=C2)C(C)=C1CCC(=O)[O-]	REAL300004363753	0	59	0.0	-77.44	454.07	10.86	-66.58
CC1=NN(C2=CC=C(C(=O)NCCC3CCC[N@@H+]3C)C=C2)C(C)=C1CCC(=O)[O-]	REAL300004363753	1	59	0.0	-79.92	453.96	10.61	-69.31
C[N@@H+]1CCCC1CCNC(=O)C1=CC(C(=O)[O-])=CC([N+](=O)[O-])=C1	REAL300004363754	0	42	0.0	-71.98	342.36	7.86	-64.12
C[N@H+]1CCCC1CCNC(=O)C1=CC(C(=O)[O-])=CC([N+](=O)[O-])=C1	REAL300004363754	1	42	0.0	-77.07	340.84	7.56	-69.51
CC1=C(C(=O)[O-])C=NN1C1=CC=C(C(=O)NCCC2CCC[N@H+]2C)C=C1	REAL300004363755	0	50	0.0	-77.74	393.01	8.95	-68.79
CC1=C(C(=O)[O-])C=NN1C1=CC=C(C(=O)NCCC2CCC[N@@H+]2C)C=C1	REAL300004363755	1	50	0.0	-80.40	387.61	8.46	-71.94
C[N@@H+]1CCCC1CCNC(=O)C1=CC(C(=O)[O-])=NN1C1=CC=CC=C1	REAL300004363756	0	47	0.0	-75.43	376.18	8.40	-67.03
C[N@H+]1CCCC1CCNC(=O)C1=CC(C(=O)[O-])=NN1C1=CC=CC=C1	REAL300004363756	1	47	0.0	-76.89	370.33	7.92	-68.97
C[N@@H+]1CCCC1CCNC(=O)CCC1=CC=CC=C1C(=O)[O-]	REAL300004363757	0	46	0.0	-68.70	355.48	8.61	-60.09
C[N@H+]1CCCC1CCNC(=O)CCC1=CC=CC=C1C(=O)[O-]	REAL300004363757	1	46	0.0	-72.84	349.62	8.10	-64.74
CC1=CC(C(=O)NCCC2CCC[N@H+]2C)=CC(C)=C1OCC(=O)[O-]	REAL300004363758	0	50	0.0	-74.17	393.11	9.22	-64.95
CC1=CC(C(=O)NCCC2CCC[N@@H+]2C)=CC(C)=C1OCC(=O)[O-]	REAL300004363758	1	50	0.0	-78.29	387.69	8.74	-69.55
C[N@@H+]1CCCC1CCNC(=O)C1=CC(Br)=CC(C(=O)[O-])=C1	REAL300004363759	0	40	0.0	-73.28	335.49	7.80	-65.48
C[N@H+]1CCCC1CCNC(=O)C1=CC(Br)=CC(C(=O)[O-])=C1	REAL300004363759	1	40	0.0	-79.04	333.97	7.50	-71.54
C[N@@H+]1CCCC1CCNC(=O)C1=CC=CC=C1C1=CC=CC=C1C(=O)[O-]	REAL300004363760	0	50	0.0	-74.57	378.63	10.30	-64.27
C[N@H+]1CCCC1CCNC(=O)C1=CC=CC=C1C1=CC=CC=C1C(=O)[O-]	REAL300004363760	1	50	0.0	-76.58	378.65	10.31	-66.27
C[N@@H+]1CCCC1CCNC(=O)C12CCC(C(=O)[O-])(CC1)CC2	REAL300004363761	0	50	0.0	-77.51	356.18	7.80	-69.71
C[N@H+]1CCCC1CCNC(=O)C12CCC(C(=O)[O-])(CC1)CC2	REAL300004363761	1	50	0.0	-77.53	356.23	7.81	-69.72
C[N@@H+]1CCCC1CCNC(=O)C1=CC=NC2=C(C(=O)[O-])C=NN21	REAL300004363762	0	42	0.0	-75.13	339.88	6.69	-68.44
C[N@H+]1CCCC1CCNC(=O)C1=CC=NC2=C(C(=O)[O-])C=NN21	REAL300004363762	1	42	0.0	-75.96	334.56	6.21	-69.75
C[N@@H+]1CCCC1CCNC(=O)C1=C(CC(=O)[O-])C2=CC=CC=C2N1	REAL300004363763	0	47	0.0	-75.18	370.17	8.10	-67.08
C[N@H+]1CCCC1CCNC(=O)C1=C(CC(=O)[O-])C2=CC=CC=C2N1	REAL300004363763	1	47	0.0	-84.76	364.85	7.62	-77.14
C[N@@H+]1CCCC1CCNC(=O)CC1CCCC2=CC=C(C(=O)[O-])C=C21	REAL300004363764	0	53	0.0	-72.19	396.99	10.29	-61.90
C[N@H+]1CCCC1CCNC(=O)CC1CCCC2=CC=C(C(=O)[O-])C=C21	REAL300004363764	1	53	0.0	-74.32	391.31	9.80	-64.52
C[N@@H+]1CCCC1CCNC(=O)C1=CC=C(OCC(=O)[O-])C=C1	REAL300004363765	0	44	0.0	-75.90	343.65	7.20	-68.70
C[N@H+]1CCCC1CCNC(=O)C1=CC=C(OCC(=O)[O-])C=C1	REAL300004363765	1	44	0.0	-75.88	343.70	7.19	-68.69
C[N@@H+]1CCCC1CCNC(=O)C1CC(C(=O)[O-])=NN1C1=CC=CC=C1	REAL300004363766	0	49	0.0	-77.35	386.39	7.96	-69.39
C[N@H+]1CCCC1CCNC(=O)C1CC(C(=O)[O-])=NN1C1=CC=CC=C1	REAL300004363766	1	49	0.0	-83.23	380.82	7.46	-75.77
C[N@@H+]1CCCC1CCNC(=O)C1=CC=C(C=CC(=O)[O-])C=C1	REAL300004363767	0	44	0.0	-77.42	344.72	8.20	-69.22
C[N@H+]1CCCC1CCNC(=O)C1=CC=C(C=CC(=O)[O-])C=C1	REAL300004363767	1	44	0.0	-77.38	344.78	8.20	-69.18
C[N@@H+]1CCCC1CCNC(=O)C1=CC=CC=C1CCC(=O)[O-]	REAL300004363768	0	46	0.0	-73.18	352.98	8.91	-64.27
C[N@H+]1CCCC1CCNC(=O)C1=CC=CC=C1CCC(=O)[O-]	REAL300004363768	1	46	0.0	-82.43	346.96	8.39	-74.04
C[N@@H+]1CCCC1CCNC(=O)COCC1=C(C(=O)[O-])N=CO1	REAL300004363769	0	43	0.0	-80.30	350.80	3.12	-77.18
C[N@H+]1CCCC1CCNC(=O)COCC1=C(C(=O)[O-])N=CO1	REAL300004363769	1	43	0.0	-85.91	345.47	2.65	-83.26
C[N@@H+]1CCCC1CCNC(=O)CCCN1C=CC(C(=O)[O-])=N1	REAL300004363770	0	46	0.0	-87.52	367.71	6.93	-80.59
C[N@H+]1CCCC1CCNC(=O)CCCN1C=CC(C(=O)[O-])=N1	REAL300004363770	1	46	0.0	-94.99	362.38	6.45	-88.54
C[N@@H+]1CCCC1CCNC(=O)[C@@H]1C2C=CC(CC2)[C@@H]1C(=O)[O-]	REAL300004363771	0	48	0.0	-43.71	337.27	8.57	-35.14
C[N@H+]1CCCC1CCNC(=O)[C@@H]1C2C=CC(CC2)[C@@H]1C(=O)[O-]	REAL300004363771	1	48	0.0	-58.79	345.51	8.26	-50.53
C[N@@H+]1CCCC1CCNC(=O)C1(C(=O)[O-])CC1C1=CC=CC=C1	REAL300004363772	0	47	0.0	-53.20	360.05	9.41	-43.79
C[N@H+]1CCCC1CCNC(=O)C1(C(=O)[O-])CC1C1=CC=CC=C1	REAL300004363772	1	47	0.0	-59.13	361.55	8.80	-50.33
C[N@@H+]1CCCC1CCNC(=O)C1=C(CC(=O)[O-])C2=CC=CC=C2N1	REAL300004363773	0	47	0.0	-75.18	370.17	8.10	-67.08
C[N@H+]1CCCC1CCNC(=O)C1=C(CC(=O)[O-])C2=CC=CC=C2N1	REAL300004363773	1	47	0.0	-84.76	364.85	7.62	-77.14
C[N@@H+]1CCCC1CCNC(=O)CN1C=C(C(=O)[O-])C2=CC=CC=C21	REAL300004363774	0	47	0.0	-87.86	376.05	9.52	-78.34
C[N@H+]1CCCC1CCNC(=O)CN1C=C(C(=O)[O-])C2=CC=CC=C21	REAL300004363774	1	47	0.0	-95.09	370.71	9.03	-86.06
C[N@@H+]1CCCC1CCNC(=O)C1=CC=C(C(=O)[O-])C=C1Cl	REAL300004363775	0	40	0.0	-70.86	330.50	7.90	-62.96
C[N@H+]1CCCC1CCNC(=O)C1=CC=C(C(=O)[O-])C=C1Cl	REAL300004363775	1	40	0.0	-74.95	325.18	7.42	-67.53
COC1=CC(C(=O)[O-])=NC(C(=O)NCCC2CCC[N@@H+]2C)=C1	REAL300004363776	0	43	0.0	-60.37	340.55	4.51	-55.86
COC1=CC(C(=O)[O-])=NC(C(=O)NCCC2CCC[N@H+]2C)=C1	REAL300004363776	1	43	0.0	-59.51	345.87	4.99	-54.52
C[N@@H+]1CCCC1CCNC(=O)C1=CC=C(CCC(=O)[O-])C=C1	REAL300004363777	0	46	0.0	-75.18	356.22	8.49	-66.69
C[N@H+]1CCCC1CCNC(=O)C1=CC=C(CCC(=O)[O-])C=C1	REAL300004363777	1	46	0.0	-75.26	356.28	8.49	-66.77
C[N@@H+]1CCCC1CCNC(=O)C1CC2(C1)C(C(=O)[O-])C2(F)F	REAL300004363778	0	44	0.0	-59.71	351.70	7.85	-51.86
C[N@H+]1CCCC1CCNC(=O)C1CC2(C1)C(C(=O)[O-])C2(F)F	REAL300004363778	1	44	0.0	-66.47	346.80	7.39	-59.08
C[N@@H+]1CCCC1CCNC(=O)C1=CC2=C(SC(C(=O)[O-])=C2)S1	REAL300004363779	0	40	0.0	-72.83	347.83	7.97	-64.86
C[N@H+]1CCCC1CCNC(=O)C1=CC2=C(SC(C(=O)[O-])=C2)S1	REAL300004363779	1	40	0.0	-76.80	342.51	7.48	-69.32
COC1=CC(C(=O)[O-])=C(Cl)C(C(=O)NCCC2CCC[N@@H+]2C)=C1	REAL300004363780	0	44	0.0	-79.40	350.39	6.57	-72.83
COC1=CC(C(=O)[O-])=C(Cl)C(C(=O)NCCC2CCC[N@H+]2C)=C1	REAL300004363780	1	44	0.0	-73.44	355.73	7.07	-66.37
CC1=C(C(=O)[O-])C=CC(F)=C1C(=O)NCCC1CCC[N@H+]1C	REAL300004363781	0	43	0.0	-62.67	341.96	7.68	-54.99
CC1=C(C(=O)[O-])C=CC(F)=C1C(=O)NCCC1CCC[N@@H+]1C	REAL300004363781	1	43	0.0	-67.03	336.43	7.21	-59.82
C[N@@H+]1CCCC1CCNC(=O)C1=CC2=C(C(=O)[O-])C=CC=C2S1	REAL300004363782	0	43	0.0	-78.24	353.19	8.67	-69.57
C[N@H+]1CCCC1CCNC(=O)C1=CC2=C(C(=O)[O-])C=CC=C2S1	REAL300004363782	1	43	0.0	-85.08	347.87	8.18	-76.90
C[N@@H+]1CCCC1CCNC(=O)CCC1=CC=CN=C1C(=O)[O-]	REAL300004363783	0	45	0.0	-69.67	351.59	6.85	-62.82
C[N@H+]1CCCC1CCNC(=O)CCC1=CC=CN=C1C(=O)[O-]	REAL300004363783	1	45	0.0	-76.81	346.23	6.37	-70.44
C[N@@H+]1CCCC1CCNC(=O)/C=C/C1=CC=C(C(=O)[O-])C=C1	REAL300004363784	0	44	0.0	-75.76	352.54	8.59	-67.17
C[N@H+]1CCCC1CCNC(=O)/C=C/C1=CC=C(C(=O)[O-])C=C1	REAL300004363784	1	44	0.0	-79.67	347.20	8.10	-71.57
C[N@@H+]1CCCC1CCNC(=O)C1=CC2=C(N1)C(C(=O)[O-])=CS2	REAL300004363785	0	41	0.0	-64.49	343.19	6.41	-58.08
C[N@H+]1CCCC1CCNC(=O)C1=CC2=C(N1)C(C(=O)[O-])=CS2	REAL300004363785	1	41	0.0	-65.86	337.87	5.92	-59.94
C[N@@H+]1CCCC1CCNC(=O)C1=CC2=C(C=C(C(=O)[O-])S2)N1	REAL300004363786	0	41	0.0	-74.10	343.38	6.54	-67.56
C[N@H+]1CCCC1CCNC(=O)C1=CC2=C(C=C(C(=O)[O-])S2)N1	REAL300004363786	1	41	0.0	-77.02	338.06	6.06	-70.96
C[N@@H+]1CCCC1CCNC(=O)C1=CC2=C(N1)C(C(=O)[O-])=CO2	REAL300004363787	0	41	0.0	-66.00	334.55	5.54	-60.46
C[N@H+]1CCCC1CCNC(=O)C1=CC2=C(N1)C(C(=O)[O-])=CO2	REAL300004363787	1	41	0.0	-67.58	329.22	5.06	-62.52
C[N@@H+]1CCCC1CCNC(=O)C=CC1=CC=C(C(=O)[O-])N=C1	REAL300004363788	0	43	0.0	-77.40	348.32	6.81	-70.59
C[N@H+]1CCCC1CCNC(=O)C=CC1=CC=C(C(=O)[O-])N=C1	REAL300004363788	1	43	0.0	-80.89	342.99	6.33	-74.56
C[N@@H+]1CCCC1CCNC(=O)C1=CC=CC2=C(C(=O)[O-])C=CC=C12	REAL300004363789	0	46	0.0	-78.55	354.02	9.46	-69.09
C[N@H+]1CCCC1CCNC(=O)C1=CC=CC2=C(C(=O)[O-])C=CC=C12	REAL300004363789	1	46	0.0	-82.82	348.18	8.97	-73.85
CC1=CC(C(=O)[O-])=CC=C1CC(=O)NCCC1CCC[N@H+]1C	REAL300004363790	0	46	0.0	-82.25	359.80	8.58	-73.67
CC1=CC(C(=O)[O-])=CC=C1CC(=O)NCCC1CCC[N@@H+]1C	REAL300004363790	1	46	0.0	-88.18	354.06	8.05	-80.13
C[N@@H+]1CCCC1CCNC(=O)CC1=CC=C(C(=O)[O-])C(F)=C1	REAL300004363791	0	43	0.0	-83.71	347.24	8.10	-75.61
C[N@H+]1CCCC1CCNC(=O)CC1=CC=C(C(=O)[O-])C(F)=C1	REAL300004363791	1	43	0.0	-89.75	341.91	7.61	-82.14
C[N@@H+]1CCCC1CCNC(=O)C1=C2CCCCC2=C(C(=O)[O-])S1	REAL300004363792	0	47	0.0	-66.87	367.02	8.93	-57.94
C[N@H+]1CCCC1CCNC(=O)C1=C2CCCCC2=C(C(=O)[O-])S1	REAL300004363792	1	47	0.0	-68.90	361.70	8.44	-60.46
C[N@@H+]1CCCC1CCNC(=O)C12CCC(C(=O)[O-])(CC1)CC2	REAL300004363793	0	50	0.0	-77.51	356.18	7.80	-69.71
C[N@H+]1CCCC1CCNC(=O)C12CCC(C(=O)[O-])(CC1)CC2	REAL300004363793	1	50	0.0	-77.53	356.23	7.81	-69.72
CC[NH+](CC)C1CCN(C(=O)C2=CC=CC(OCC(=O)[O-])=C2)C1	REAL300004363819	0	47	0.0	-65.81	352.58	8.48	-57.33
CC[NH+](CC)C1CCN(C(=O)C2=CC=CC=C2SC(C)C(=O)[O-])C1	REAL300004363820	0	50	0.0	-77.31	380.86	10.10	-67.21
CCOC1=CC(C(=O)N2CCC([NH+](CC)CC)C2)=CC=C1OCC(=O)[O-]	REAL300004363821	0	54	0.0	-81.49	403.57	9.15	-72.34
CC[NH+](CC)C1CCN(C(=O)CCC2=CC=C(C(=O)[O-])C=C2)C1	REAL300004363822	0	49	0.0	-78.34	373.49	10.20	-68.14
CC[NH+](CC)C1CCN(C(=O)C=CC2=CC=C(C(=O)[O-])C=C2)C1	REAL300004363823	0	47	0.0	-78.19	361.21	9.87	-68.32
CC[NH+](CC)C1CCN(C(=O)CNS(=O)(=O)C2=CC=C(C(=O)[O-])C=C2)C1	REAL300004363824	0	51	0.0	-76.60	406.14	5.06	-71.54
CC[NH+](CC)C1CCN(C(=O)C2=CC(C(=O)[O-])=CC([N+](=O)[O-])=C2)C1	REAL300004363825	0	45	0.0	-62.23	349.38	8.89	-53.34
CC[NH+](CC)C1CCN(C(=O)C2=CC(C(=O)[O-])=CC([N+](=O)[O-])=C2)C1	REAL300004363826	0	45	0.0	-62.23	349.38	8.89	-53.34
CC[NH+](CC)C1CCN(C(=O)C2=CC=C(N3N=CC(C(=O)[O-])=C3C)C=C2)C1	REAL300004363827	0	53	0.0	-81.73	396.04	9.75	-71.98
CC[NH+](CC)C1CCN(C(=O)C2=CC(C(=O)[O-])=NN2C2=CC=CC=C2)C1	REAL300004363828	0	50	0.0	-76.73	379.62	9.40	-67.33
CC[NH+](CC)C1CCN(C(=O)CCC2=CC=CC=C2C(=O)[O-])C1	REAL300004363829	0	49	0.0	-70.28	364.69	9.93	-60.35
CC[NH+](CC)C1CCN(C(=O)C2=CC(C)=C(OCC(=O)[O-])C(C)=C2)C1	REAL300004363830	0	53	0.0	-78.86	393.88	9.94	-68.92
CC[NH+](CC)C1CCN(C(=O)CC2=CC=CC(C(=O)[O-])=C2)C1	REAL300004363831	0	46	0.0	-82.60	352.23	9.40	-73.20
CC[NH+](CC)C1CCN(C(=O)C2=CC=C(C(=O)[O-])C=C2F)C1	REAL300004363832	0	43	0.0	-74.08	331.06	8.39	-65.69
CC[NH+](CC)C1CCN(C(=O)CC2=CC=C(C(=O)[O-])C=C2)C1	REAL300004363833	0	46	0.0	-84.78	351.78	9.39	-75.39
CC[NH+](CC)C1CCN(C(=O)C2=CC=C(C(=O)[O-])C(C)=N2)C1	REAL300004363834	0	45	0.0	-66.47	337.56	7.83	-58.64
CC[NH+](CC)C1CCN(C(=O)C2=CC(Br)=CC(C(=O)[O-])=C2)C1	REAL300004363835	0	43	0.0	-61.61	342.40	8.80	-52.81
CC[NH+](CC)C1CCN(C(=O)C2=CC=CC(CC(=O)[O-])=C2)C1	REAL300004363836	0	46	0.0	-80.83	343.69	8.97	-71.86
CC[NH+](CC)C1CCN(C(=O)C2=CC=CC=C2C2=CC=CC=C2C(=O)[O-])C1	REAL300004363837	0	53	0.0	-59.97	390.85	11.50	-48.47
CC[NH+](CC)C1CCN(C(=O)C2=C(CC(=O)[O-])OC=C2C)C1	REAL300004363838	0	46	0.0	-57.14	350.35	8.04	-49.10
CC[NH+](CC)C1CCN(C(=O)CC2CCC(C(=O)[O-])CC2)C1	REAL300004363839	0	52	0.0	-79.42	372.36	9.66	-69.76
CC[NH+](CC)C1CCN(C(=O)C23CCC(C(=O)[O-])(CC2)C3)C1	REAL300004363840	0	50	0.0	-82.34	352.44	8.72	-73.62
CC[NH+](CC)C1CCN(C(=O)C23CCC(C(=O)[O-])(CC2)CC3)C1	REAL300004363841	0	53	0.0	-76.71	359.69	9.01	-67.70
CC[NH+](CC)C1CCN(C(=O)C2=CC=NC3=C(C(=O)[O-])C=NN32)C1	REAL300004363842	0	45	0.0	-90.55	355.60	7.43	-83.12
CC[NH+](CC)C1CCN(C(=O)C2=C(CC(=O)[O-])C3=CC=CC=C3N2)C1	REAL300004363843	0	50	0.0	-83.80	374.05	9.51	-74.29
CC[NH+](CC)C1CCN(C(=O)CC2CCCC3=CC=C(C(=O)[O-])C=C32)C1	REAL300004363844	0	56	0.0	-72.46	406.29	11.61	-60.85
CC[NH+](CC)C1CCN(C(=O)C2=CC=C(C=CC(=O)[O-])O2)C1	REAL300004363845	0	44	0.0	-66.60	344.12	8.26	-58.34
CC[NH+](CC)C1CCN(C(=O)C2(C(=O)[O-])CC3(CCC3)C2)C1	REAL300004363846	0	50	0.0	-63.75	356.20	9.01	-54.74
CC[NH+](CC)C1CCN(C(=O)C2=CC=C(OCC(=O)[O-])C=C2)C1	REAL300004363847	0	47	0.0	-76.19	352.10	8.47	-67.72
CC[NH+](CC)C1CCN(C(=O)C2CC(C(=O)[O-])=NN2C2=CC=CC=C2)C1	REAL300004363848	0	52	0.0	-83.19	394.81	9.22	-73.97
CC[NH+](CC)C1CCN(C(=O)C2=CC=C(CC(=O)[O-])C=C2)C1	REAL300004363849	0	46	0.0	-73.14	343.79	8.96	-64.18
CC[NH+](CC)C1CCN(C(=O)C2=CC=C(C=CC(=O)[O-])C=C2)C1	REAL300004363850	0	47	0.0	-77.59	353.22	9.47	-68.12
CC[NH+](CC)C1CCN(C(=O)C=CC2=CC(C(=O)[O-])=CO2)C1	REAL300004363851	0	44	0.0	-74.96	345.87	8.13	-66.83
CC[NH+](CC)C1CCN(C(=O)C2=CC=CC=C2CCC(=O)[O-])C1	REAL300004363852	0	49	0.0	-74.00	363.87	9.74	-64.26
CC[NH+](CC)C1CCN(C(=O)COCC2=C(C(=O)[O-])N=CO2)C1	REAL300004363853	0	46	0.0	-83.58	360.18	4.48	-79.10
CC[NH+](CC)C1CCN(C(=O)C=CC2=CC=C(C(=O)[O-])O2)C1	REAL300004363854	0	44	0.0	-70.74	347.26	8.47	-62.27
CC[NH+](CC)C1CCN(C(=O)C2=CC=C(C)C(C(=O)[O-])=C2)C1	REAL300004363855	0	46	0.0	-86.45	336.36	8.70	-77.75
CC[NH+](CC)C1CCN(C(=O)C2=CC(C(=O)[O-])=CN=C2C)C1	REAL300004363856	0	45	0.0	-64.66	340.39	7.16	-57.50
CC[NH+](CC)C1CCN(C(=O)CCCN2C=CC(C(=O)[O-])=N2)C1	REAL300004363857	0	49	0.0	-92.94	377.10	8.28	-84.66
CC[NH+](CC)C1CCN(C(=O)[C@H]2CC[C@@H](CCC(=O)[O-])O2)C1	REAL300004363858	0	50	0.0	-82.68	367.25	8.51	-74.17
CC[NH+](CC)C1CCN(C(=O)CC[C@@H]2C[C@H](C(=O)[O-])CO2)C1	REAL300004363859	0	50	0.0	-72.97	369.30	7.52	-65.45
CC[NH+](CC)C1CCN(C(=O)[C@@H]2C3C=CC(CC3)[C@@H]2C(=O)[O-])C1	REAL300004363860	0	51	0.0	-62.51	357.09	9.83	-52.68
CC[NH+](CC)C1CCN(C(=O)C2(C(=O)[O-])CC2C2=CC=CC=C2)C1	REAL300004363862	0	50	0.0	-67.06	370.11	9.99	-57.07
CC[NH+](CC)C1CCN(C(=O)C2=C(CC(=O)[O-])C3=CC=CC=C3N2)C1	REAL300004363863	0	50	0.0	-83.80	374.05	9.51	-74.29
CC[NH+](CC)C1CCN(C(=O)CN2C=C(C(=O)[O-])C3=CC=CC=C32)C1	REAL300004363864	0	50	0.0	-93.42	385.64	10.82	-82.60
CC[NH+](CC)C1CCN(C(=O)C2=CC(C(=O)[O-])=CC=C2C)C1	REAL300004363865	0	46	0.0	-67.18	343.67	8.92	-58.26
CC[NH+](CC)C1CCN(C(=O)C2=CN=CC(C(=O)[O-])=C2C)C1	REAL300004363866	0	45	0.0	-72.52	334.19	7.02	-65.50
CC[NH+](CC)C1CCN(C(=O)C2=CC=C(C(=O)[O-])C=C2C)C1	REAL300004363867	0	46	0.0	-74.73	342.73	8.87	-65.86
CC[NH+](CC)C1CCN(C(=O)C2=CC=C(C(=O)[O-])C=C2Cl)C1	REAL300004363868	0	43	0.0	-72.78	340.05	8.80	-63.98
CC[NH+](CC)C1CCN(C(=O)C2CC3(CC(C(=O)[O-])C3)C2)C1	REAL300004363869	0	50	0.0	-74.62	368.10	9.57	-65.05
CC[NH+](CC)C1CCN(C(=O)C2=CC(OC)=CC(C(=O)[O-])=N2)C1	REAL300004363870	0	46	0.0	-60.15	351.30	6.66	-53.49
CC[NH+](CC)C1CCN(C(=O)C2=CC=C(CCC(=O)[O-])C=C2)C1	REAL300004363871	0	49	0.0	-75.33	365.19	9.77	-65.56
CC[NH+](CC)C1CCN(C(=O)C2CC3(C2)C(C(=O)[O-])C3(F)F)C1	REAL300004363872	0	47	0.0	-73.40	361.55	9.21	-64.19
CC[NH+](CC)C1CCN(C(=O)C2=C(C)SC(C(=O)[O-])=C2)C1	REAL300004363873	0	43	0.0	-65.21	330.31	8.12	-57.09
CC[NH+](CC)C1CCN(C(=O)C2=CC3=C(SC(C(=O)[O-])=C3)S2)C1	REAL300004363874	0	43	0.0	-79.70	351.01	8.93	-70.77
CC[NH+](CC)C1CCN(C(=O)C2=CC(OC)=CC(C(=O)[O-])=C2Cl)C1	REAL300004363875	0	47	0.0	-75.85	365.28	8.00	-67.85
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O=C([O-])C1CC12CC(C(=O)N1CCC([NH+]3CCCC3)CC1)C2	REAL300004365204	0	48	0.0	-85.91	349.89	9.54	-76.37
CC(C)[C@@]1(C(=O)[O-])C[C@@H]1C(=O)N1CCC([NH+]2CCCC2)CC1	REAL300004365205	0	50	0.0	-86.54	362.68	10.58	-75.96
CC1=CC=C(C(=O)[O-])C=C1C(=O)N1CCC([NH+]2CCCC2)CC1	REAL300004365206	0	47	0.0	-68.08	350.91	9.76	-58.32
O=C([O-])C1=C(C(=O)N2CCC([NH+]3CCCC3)CC2)C=CS1	REAL300004365207	0	41	0.0	-76.89	321.43	9.07	-67.82
CC1=C(C(=O)[O-])C=NC=C1C(=O)N1CCC([NH+]2CCCC2)CC1	REAL300004365208	0	46	0.0	-70.68	342.16	7.75	-62.93
CC1=CC(C(=O)[O-])=CC=C1C(=O)N1CCC([NH+]2CCCC2)CC1	REAL300004365209	0	47	0.0	-73.36	353.27	9.76	-63.60
O=C([O-])C1=CC=C(C(=O)N2CCC([NH+]3CCCC3)CC2)C(Cl)=C1	REAL300004365210	0	44	0.0	-71.45	347.68	9.62	-61.83
O=C([O-])C1CC2(C1)CC(C(=O)N1CCC([NH+]3CCCC3)CC1)C2	REAL300004365211	0	51	0.0	-77.72	372.88	10.26	-67.46
COC1=CC(C(=O)[O-])=NC(C(=O)N2CCC([NH+]3CCCC3)CC2)=C1	REAL300004365212	0	47	0.0	-57.49	358.43	7.48	-50.01
CN1C(C(=O)[O-])=CC=C1C(=O)N1CCC([NH+]2CCCC2)CC1	REAL300004365213	0	45	0.0	-74.68	332.08	8.37	-66.31
O=C([O-])CCC1=CC=C(C(=O)N2CCC([NH+]3CCCC3)CC2)C=C1	REAL300004365214	0	50	0.0	-75.12	367.46	10.37	-64.75
CC1=NNC(C(=O)N2CCC([NH+]3CCCC3)CC2)=C1C(=O)[O-]	REAL300004365215	0	44	0.0	-76.59	329.17	7.18	-69.41
CC1=C(C(=O)[O-])C(C(=O)N2CCC([NH+]3CCCC3)CC2)=NN1	REAL300004365215	1	44	0.0	-80.40	327.83	7.63	-72.77
O=C([O-])C1C(F)(F)C12CC(C(=O)N1CCC([NH+]3CCCC3)CC1)C2	REAL300004365216	0	48	0.0	-66.43	365.35	9.89	-56.54
O=C([O-])C1=NC(C(=O)N2CCC([NH+]3CCCC3)CC2)=CS1	REAL300004365217	0	40	0.0	-53.57	318.06	7.02	-46.55
CC1=C(C(=O)N2CCC([NH+]3CCCC3)CC2)C=C(C(=O)[O-])S1	REAL300004365218	0	44	0.0	-67.35	344.06	8.98	-58.37
O=C([O-])C1=CC2=C(S1)SC(C(=O)N1CCC([NH+]3CCCC3)CC1)=C2	REAL300004365219	0	44	0.0	-76.07	361.03	9.72	-66.35
COC1=CC(C(=O)[O-])=C(Cl)C(C(=O)N2CCC([NH+]3CCCC3)CC2)=C1	REAL300004365220	0	48	0.0	-76.09	370.57	8.77	-67.32
CC1=C(C(=O)[O-])C=CC(F)=C1C(=O)N1CCC([NH+]2CCCC2)CC1	REAL300004365221	0	47	0.0	-64.34	357.43	9.74	-54.60
O=C([O-])C1=C2C=C(C(=O)N3CCC([NH+]4CCCC4)CC3)SC2=CC=C1	REAL300004365222	0	47	0.0	-85.20	365.47	10.37	-74.83
O=C([O-])C1=NC=CC=C1CCC(=O)N1CCC([NH+]2CCCC2)CC1	REAL300004365223	0	49	0.0	-73.53	366.68	8.95	-64.58
O=C([O-])C12CC(C(=O)N3CCC([NH+]4CCCC4)CC3)(C1)OC2	REAL300004365224	0	46	0.0	-69.98	335.14	7.00	-62.98
O=C([O-])C1=CC=C(/C=C/C(=O)N2CCC([NH+]3CCCC3)CC2)C=C1	REAL300004365225	0	48	0.0	-78.79	366.49	10.66	-68.13
O=C([O-])C1(C(=O)N2CCC([NH+]3CCCC3)CC2)CC2(CCC2)C1	REAL300004365226	0	51	0.0	-58.09	358.46	9.73	-48.36
CN1N=CC(C(=O)[O-])=C1C(=O)N1CCC([NH+]2CCCC2)CC1	REAL300004365227	0	44	0.0	-79.17	339.57	6.80	-72.37
O=C([O-])C1=CSC2=C1NC(C(=O)N1CCC([NH+]3CCCC3)CC1)=C2	REAL300004365228	0	45	0.0	-66.50	356.62	8.62	-57.88
O=C([O-])C1=CC2=C(C=C(C(=O)N3CCC([NH+]4CCCC4)CC3)N2)S1	REAL300004365229	0	45	0.0	-75.80	355.35	8.80	-67.00
O=C([O-])C1=COC2=C1NC(C(=O)N1CCC([NH+]3CCCC3)CC1)=C2	REAL300004365230	0	45	0.0	-66.42	346.46	7.82	-58.60
CC1=C(C(=O)[O-])C=CC=C1C(=O)N1CCC([NH+]2CCCC2)CC1	REAL300004365231	0	47	0.0	-75.86	346.13	9.67	-66.19
O=C([O-])C1=CC=C(C=CC(=O)N2CCC([NH+]3CCCC3)CC2)C=N1	REAL300004365232	0	47	0.0	-80.17	356.13	8.59	-71.58
O=C([O-])C1=CSC(C(=O)N2CCC([NH+]3CCCC3)CC2)=C1	REAL300004365233	0	41	0.0	-81.18	323.40	8.10	-73.08
O=C([O-])[C@H]1[C@@H]2CC[C@@H](O2)[C@H]1C(=O)N1CCC([NH+]2CCCC2)CC1	REAL300004365234	0	49	0.0	-65.95	348.78	7.80	-58.15
O=C([O-])C1=CC=CC2=C(C(=O)N3CCC([NH+]4CCCC4)CC3)C=CC=C12	REAL300004365235	0	50	0.0	-77.20	371.87	11.20	-66.00
CC(C)[C@]1(C(=O)N2CCC([NH+]3CCCC3)CC2)C[C@H]1C(=O)[O-]	REAL300004365236	0	50	0.0	-69.29	358.74	9.23	-60.06
CC1=CC(C(=O)[O-])=CC=C1CC(=O)N1CCC([NH+]2CCCC2)CC1	REAL300004365237	0	50	0.0	-89.02	374.43	10.62	-78.40
O=C([O-])C1=CSC(CC(=O)N2CCC([NH+]3CCCC3)CC2)=C1	REAL300004365238	0	44	0.0	-83.79	343.23	9.03	-74.76
O=C([O-])C1=CC=C(CC(=O)N2CCC([NH+]3CCCC3)CC2)C=C1F	REAL300004365239	0	47	0.0	-91.37	356.22	9.92	-81.45
O=C([O-])C1=C2CCCCC2=C(C(=O)N2CCC([NH+]3CCCC3)CC2)S1	REAL300004365240	0	51	0.0	-70.07	381.00	10.67	-59.40
O=C([O-])C12CCC(C(=O)N3CCC([NH+]4CCCC4)CC3)(CC1)CC2	REAL300004365241	0	54	0.0	-77.60	362.04	9.52	-68.08
O=C([O-])C1CCC[N@H+](CC(=O)NCC2=CC=C(Cl)C=C2F)C1	REAL300004365346	0	40	0.0	-49.32	339.11	7.96	-41.36
O=C([O-])C1CCC[N@@H+](CC(=O)NCC2=CC=C(Cl)C=C2F)C1	REAL300004365346	1	40	0.0	-48.68	332.82	7.94	-40.74
O=C([O-])COC1=CC=CC(C(=O)N2CC[NH+](C3CC3)CC2)=C1	REAL300004365388	1	42	0.0	-80.94	325.62	8.23	-72.71
O=C([O-])C1=CC=C(S(=O)(=O)N2CCCC2C(=O)N2CC[NH+](C3CC3)CC2)O1	REAL300004365389	1	50	0.0	-75.45	401.73	7.01	-68.44
O=C([O-])C1=C(CSC2=CC=CC=C2C(=O)N2CC[NH+](C3CC3)CC2)OC=C1	REAL300004365390	1	49	0.0	-72.27	401.07	11.27	-61.00
CC(SC1=CC=CC=C1C(=O)N1CC[NH+](C2CC2)CC1)C(=O)[O-]	REAL300004365391	1	45	0.0	-69.24	359.12	10.09	-59.15
CCOC1=CC(C(=O)N2CC[NH+](C3CC3)CC2)=CC=C1OCC(=O)[O-]	REAL300004365392	1	49	0.0	-78.79	381.02	9.12	-69.67
O=C([O-])C1=CC=C(CCC(=O)N2CC[NH+](C3CC3)CC2)C=C1	REAL300004365393	1	44	0.0	-77.73	347.03	10.08	-67.65
O=C([O-])C1=CC=C(C=CC(=O)N2CC[NH+](C3CC3)CC2)C=C1	REAL300004365394	1	42	0.0	-79.12	329.91	9.52	-69.60
O=C([O-])C1=CC=C(S(=O)(=O)NCC(=O)N2CC[NH+](C3CC3)CC2)C=C1	REAL300004365395	1	46	0.0	-77.06	379.68	4.92	-72.14
CC1=NN(C2=CC=C(C(=O)N3CC[NH+](C4CC4)CC3)C=C2)C(C)=C1CCC(=O)[O-]	REAL300004365397	1	57	0.0	-76.97	440.98	11.89	-65.08
CC1=C(C(=O)[O-])C=NN1C1=CC=C(C(=O)N2CC[NH+](C3CC3)CC2)C=C1	REAL300004365399	1	48	0.0	-80.05	375.51	9.79	-70.26
O=C([O-])C1=CC=CC=C1CCC(=O)N1CC[NH+](C2CC2)CC1	REAL300004365401	1	44	0.0	-66.07	333.98	9.61	-56.46
CC1=CC(C(=O)N2CC[NH+](C3CC3)CC2)=CC(C)=C1OCC(=O)[O-]	REAL300004365402	1	48	0.0	-76.04	373.93	9.98	-66.06
O=C([O-])C1=CC(Br)=CC(C(=O)N2CC[NH+](C3CC3)CC2)=C1	REAL300004365403	1	38	0.0	-58.29	321.40	8.80	-49.49
O=C([O-])C1=CC=CC=C1C1=CC=CC=C1C(=O)N1CC[NH+](C2CC2)CC1	REAL300004365404	1	48	0.0	-78.45	369.27	12.14	-66.31
O=C([O-])C12CCC(C(=O)N3CC[NH+](C4CC4)CC3)(CC1)CC2	REAL300004365405	1	48	0.0	-76.98	331.04	8.64	-68.34
O=C([O-])CC1=C(C(=O)N2CC[NH+](C3CC3)CC2)NC2=CC=CC=C21	REAL300004365407	1	45	0.0	-71.45	355.09	8.81	-62.64
O=C([O-])C1=CC=C2CCCC(CC(=O)N3CC[NH+](C4CC4)CC3)C2=C1	REAL300004365408	1	51	0.0	-70.65	379.79	11.49	-59.16
O=C([O-])COC1=CC=C(C(=O)N2CC[NH+](C3CC3)CC2)C=C1	REAL300004365409	1	42	0.0	-72.20	332.11	8.51	-63.69
O=C([O-])C1=NN(C2=CC=CC=C2)C(C(=O)N2CC[NH+](C3CC3)CC2)C1	REAL300004365410	1	47	0.0	-84.82	368.41	9.09	-75.73
O=C([O-])C=CC1=CC=C(C(=O)N2CC[NH+](C3CC3)CC2)C=C1	REAL300004365411	1	42	0.0	-76.82	333.21	9.52	-67.30
O=C([O-])CCC1=CC=CC=C1C(=O)N1CC[NH+](C2CC2)CC1	REAL300004365412	1	44	0.0	-71.61	339.89	9.69	-61.92
O=C([O-])C1=C(COCC(=O)N2CC[NH+](C3CC3)CC2)OC=N1	REAL300004365413	1	41	0.0	-82.46	329.28	4.14	-78.32
O=C([O-])C1=NN(CCCC(=O)N2CC[NH+](C3CC3)CC2)C=C1	REAL300004365414	1	44	0.0	-96.00	346.20	7.91	-88.09
O=C([O-])[C@H]1C2C=CC(CC2)[C@H]1C(=O)N1CC[NH+](C2CC2)CC1	REAL300004365415	1	46	0.0	-63.31	331.19	9.67	-53.64
O=C([O-])C1(C(=O)N2CC[NH+](C3CC3)CC2)CC1C1=CC=CC=C1	REAL300004365416	1	45	0.0	-59.89	342.90	9.86	-50.03
O=C([O-])CC1=C(C(=O)N2CC[NH+](C3CC3)CC2)NC2=CC=CC=C21	REAL300004365417	1	45	0.0	-71.45	355.09	8.81	-62.64
O=C([O-])C1=CN(CC(=O)N2CC[NH+](C3CC3)CC2)C2=CC=CC=C12	REAL300004365418	1	45	0.0	-96.47	358.93	10.64	-85.83
O=C([O-])C1=CC=C(C(=O)N2CC[NH+](C3CC3)CC2)C(Cl)=C1	REAL300004365419	1	38	0.0	-70.06	315.88	8.71	-61.35
O=C([O-])CCC1=CC=C(C(=O)N2CC[NH+](C3CC3)CC2)C=C1	REAL300004365421	1	44	0.0	-72.29	344.65	9.81	-62.48
O=C([O-])C1C(F)(F)C12CC(C(=O)N1CC[NH+](C3CC3)CC1)C2	REAL300004365422	1	42	0.0	-83.64	333.94	9.00	-74.64
COC1=CC(C(=O)[O-])=C(Cl)C(C(=O)N2CC[NH+](C3CC3)CC2)=C1	REAL300004365424	1	42	0.0	-73.83	336.53	7.66	-66.17
O=C([O-])C1=NC=CC=C1CCC(=O)N1CC[NH+](C2CC2)CC1	REAL300004365427	1	43	0.0	-71.12	330.05	7.83	-63.29
O=C([O-])C1=CC=C(/C=C/C(=O)N2CC[NH+](C3CC3)CC2)C=C1	REAL300004365428	1	42	0.0	-79.12	329.89	9.51	-69.61
O=C([O-])C1=CSC2=C1NC(C(=O)N1CC[NH+](C3CC3)CC1)=C2	REAL300004365429	1	39	0.0	-61.56	322.85	7.77	-53.79
O=C([O-])C1=CC2=C(C=C(C(=O)N3CC[NH+](C4CC4)CC3)N2)S1	REAL300004365430	1	39	0.0	-75.60	323.07	7.90	-67.70
O=C([O-])C1=COC2=C1NC(C(=O)N1CC[NH+](C3CC3)CC1)=C2	REAL300004365431	1	39	0.0	-63.79	314.13	6.89	-56.90
O=C([O-])C1=CC=C(C=CC(=O)N2CC[NH+](C3CC3)CC2)C=N1	REAL300004365432	1	41	0.0	-79.70	325.70	7.76	-71.94
O=C([O-])C1=CC=CC2=C(C(=O)N3CC[NH+](C4CC4)CC3)C=CC=C12	REAL300004365433	1	44	0.0	-77.61	339.48	10.31	-67.30
CC1=CC(C(=O)[O-])=CC=C1CC(=O)N1CC[NH+](C2CC2)CC1	REAL300004365434	1	44	0.0	-88.90	342.34	9.74	-79.16
O=C([O-])C1=CC=C(CC(=O)N2CC[NH+](C3CC3)CC2)C=C1F	REAL300004365435	1	41	0.0	-90.32	330.17	9.30	-81.02
O=C([O-])C12CCC(C(=O)N3CC[NH+](C4CC4)CC3)(CC1)CC2	REAL300004365437	1	48	0.0	-76.98	331.04	8.64	-68.34
CN(C)C1=CC=CC=C1NC(=O)C[N@@H+]1CCCC(C(=O)[O-])C1	REAL300004365481	0	45	0.0	-45.03	337.75	6.65	-38.38
CN(C)C1=CC=CC=C1NC(=O)C[N@H+]1CCCC(C(=O)[O-])C1	REAL300004365481	1	45	0.0	-46.08	338.41	7.09	-38.99
CC1=CC=C(CO)C=C1NC(=O)C[N@@H+]1CCCC(C(=O)[O-])C1	REAL300004365584	0	44	0.0	-51.93	340.58	5.46	-46.47
CC1=CC=C(CO)C=C1NC(=O)C[N@H+]1CCCC(C(=O)[O-])C1	REAL300004365584	1	44	0.0	-52.66	335.08	5.50	-47.16
O=C([O-])C1CCC[N@H+](CC(=O)N2CCC3=CC(F)=CC=C32)C1	REAL300004365647	0	41	0.0	-44.50	309.46	8.78	-35.72
O=C([O-])C1CCC[N@@H+](CC(=O)N2CCC3=CC(F)=CC=C32)C1	REAL300004365647	1	41	0.0	-46.70	311.37	9.23	-37.47
CC1=CC(F)=C(Br)C=C1NC(=O)C[N@@H+]1CCCC(C(=O)[O-])C1	REAL300004365754	1	40	0.0	-53.85	335.74	8.86	-44.99
CC1=CC(F)=C(Br)C=C1NC(=O)C[N@H+]1CCCC(C(=O)[O-])C1	REAL300004365754	1	40	0.0	-53.33	329.30	8.82	-44.51
O=C([O-])C1CCC[N@H+](CC(=O)N2CCC(C3=CC=NC=C3)CC2)C1	REAL300004365948	0	49	0.0	-47.65	359.75	8.75	-38.90
O=C([O-])C1CCC[N@@H+](CC(=O)N2CCC(C3=CC=NC=C3)CC2)C1	REAL300004365948	1	49	0.0	-50.92	367.26	9.23	-41.69
O=C([O-])C1CCC[N@H+](CC(=O)NC2=CC=C(Br)C3=CC=CC=C23)C1	REAL300004366065	0	43	0.0	-52.51	346.43	10.25	-42.26
O=C([O-])C1CCC[N@@H+](CC(=O)NC2=CC=C(Br)C3=CC=CC=C23)C1	REAL300004366065	1	43	0.0	-53.04	351.89	10.23	-42.81
CC[N@@H+]1CCCN(C(=O)C2=CC=CC(OCC(=O)[O-])=C2)CC1	REAL300004366104	0	44	0.0	-76.39	332.31	8.96	-67.43
CC[N@H+]1CCCN(C(=O)C2=CC=CC(OCC(=O)[O-])=C2)CC1	REAL300004366104	1	44	0.0	-78.25	333.34	8.95	-69.30
CC[N@@H+]1CCCN(C(=O)C2CCCN2S(=O)(=O)C2=CC=C(C(=O)[O-])O2)CC1	REAL300004366105	0	52	0.0	-83.60	406.18	7.51	-76.09
CC[N@H+]1CCCN(C(=O)C2CCCN2S(=O)(=O)C2=CC=C(C(=O)[O-])O2)CC1	REAL300004366105	1	52	0.0	-71.68	398.65	7.27	-64.41
CC[N@@H+]1CCCN(C(=O)C2=CC=CC=C2SCC2=C(C(=O)[O-])C=CO2)CC1	REAL300004366106	0	51	0.0	-66.80	403.43	11.78	-55.02
CC[N@H+]1CCCN(C(=O)C2=CC=CC=C2SCC2=C(C(=O)[O-])C=CO2)CC1	REAL300004366106	1	51	0.0	-79.99	403.42	11.75	-68.24
CC[N@@H+]1CCCN(C(=O)C2=CC=CC=C2SC(C)C(=O)[O-])CC1	REAL300004366107	0	47	0.0	-66.30	361.56	10.60	-55.70
CC[N@H+]1CCCN(C(=O)C2=CC=CC=C2SC(C)C(=O)[O-])CC1	REAL300004366107	1	47	0.0	-71.14	358.81	10.46	-60.68
CCOC1=CC(C(=O)N2CCC[N@H+](CC)CC2)=CC=C1OCC(=O)[O-]	REAL300004366108	0	51	0.0	-77.26	384.87	9.67	-67.59
CCOC1=CC(C(=O)N2CCC[N@@H+](CC)CC2)=CC=C1OCC(=O)[O-]	REAL300004366108	1	51	0.0	-77.63	383.37	9.65	-67.98
CC[N@@H+]1CCCN(C(=O)CCC2=CC=C(C(=O)[O-])C=C2)CC1	REAL300004366109	0	46	0.0	-77.02	349.19	10.59	-66.43
CC[N@H+]1CCCN(C(=O)CCC2=CC=C(C(=O)[O-])C=C2)CC1	REAL300004366109	1	46	0.0	-76.99	349.13	10.55	-66.44
CC[N@@H+]1CCCN(C(=O)C=CC2=CC=C(C(=O)[O-])C=C2)CC1	REAL300004366110	0	44	0.0	-79.71	337.02	10.27	-69.44
CC[N@H+]1CCCN(C(=O)C=CC2=CC=C(C(=O)[O-])C=C2)CC1	REAL300004366110	1	44	0.0	-79.79	337.09	10.27	-69.52
CC[N@@H+]1CCCN(C(=O)CNS(=O)(=O)C2=CC=C(C(=O)[O-])C=C2)CC1	REAL300004366111	0	48	0.0	-76.20	382.00	5.43	-70.77
CC[N@H+]1CCCN(C(=O)CNS(=O)(=O)C2=CC=C(C(=O)[O-])C=C2)CC1	REAL300004366111	1	48	0.0	-73.10	381.81	5.40	-67.70
CC[N@@H+]1CCCN(C(=O)C2=CC(C(=O)[O-])=CC([N+](=O)[O-])=C2)CC1	REAL300004366112	0	42	0.0	-62.20	329.46	9.35	-52.85
CC[N@H+]1CCCN(C(=O)C2=CC(C(=O)[O-])=CC([N+](=O)[O-])=C2)CC1	REAL300004366112	1	42	0.0	-76.03	326.30	9.18	-66.85
CC[N@@H+]1CCCN(C(=O)C2=CC=C(N3N=C(C)C(CCC(=O)[O-])=C3C)C=C2)CC1	REAL300004366113	0	59	0.0	-80.88	440.19	12.28	-68.60
CC[N@H+]1CCCN(C(=O)C2=CC=C(N3N=C(C)C(CCC(=O)[O-])=C3C)C=C2)CC1	REAL300004366113	1	59	0.0	-83.14	436.30	12.19	-70.95
CC[N@@H+]1CCCN(C(=O)C2=CC(C(=O)[O-])=CC([N+](=O)[O-])=C2)CC1	REAL300004366114	0	42	0.0	-62.20	329.46	9.35	-52.85
CC[N@H+]1CCCN(C(=O)C2=CC(C(=O)[O-])=CC([N+](=O)[O-])=C2)CC1	REAL300004366114	1	42	0.0	-76.03	326.30	9.18	-66.85
CC[N@@H+]1CCCN(C(=O)C2=CC=C(N3N=CC(C(=O)[O-])=C3C)C=C2)CC1	REAL300004366115	0	50	0.0	-81.74	372.23	10.11	-71.63
CC[N@H+]1CCCN(C(=O)C2=CC=C(N3N=CC(C(=O)[O-])=C3C)C=C2)CC1	REAL300004366115	1	50	0.0	-81.87	371.18	10.09	-71.78
CC[N@@H+]1CCCN(C(=O)C2=CC(C(=O)[O-])=NN2C2=CC=CC=C2)CC1	REAL300004366116	0	47	0.0	-73.49	356.65	9.82	-63.67
CC[N@H+]1CCCN(C(=O)C2=CC(C(=O)[O-])=NN2C2=CC=CC=C2)CC1	REAL300004366116	1	47	0.0	-76.62	358.31	9.69	-66.93
CC[N@@H+]1CCCN(C(=O)CCC2=CC=CC=C2C(=O)[O-])CC1	REAL300004366117	0	46	0.0	-71.76	340.55	10.31	-61.45
CC[N@H+]1CCCN(C(=O)CCC2=CC=CC=C2C(=O)[O-])CC1	REAL300004366117	1	46	0.0	-61.77	340.19	10.30	-51.47
CC[N@@H+]1CCCN(C(=O)C2=CC(C)=C(OCC(=O)[O-])C(C)=C2)CC1	REAL300004366118	0	50	0.0	-79.44	369.32	10.26	-69.18
CC[N@H+]1CCCN(C(=O)C2=CC(C)=C(OCC(=O)[O-])C(C)=C2)CC1	REAL300004366118	1	50	0.0	-74.11	375.62	10.42	-63.69
CC[N@@H+]1CCCN(C(=O)C2=CC(Br)=CC(C(=O)[O-])=C2)CC1	REAL300004366119	0	40	0.0	-61.49	322.58	9.28	-52.21
CC[N@H+]1CCCN(C(=O)C2=CC(Br)=CC(C(=O)[O-])=C2)CC1	REAL300004366119	1	40	0.0	-62.79	324.12	9.31	-53.48
CC[N@@H+]1CCCN(C(=O)C2=CC=CC=C2C2=CC=CC=C2C(=O)[O-])CC1	REAL300004366120	0	50	0.0	-78.50	373.84	12.55	-65.95
CC[N@H+]1CCCN(C(=O)C2=CC=CC=C2C2=CC=CC=C2C(=O)[O-])CC1	REAL300004366120	1	50	0.0	-60.73	367.19	11.91	-48.82
CC[N@@H+]1CCCN(C(=O)C23CCC(C(=O)[O-])(CC2)CC3)CC1	REAL300004366121	0	50	0.0	-76.11	337.80	9.40	-66.71
CC[N@H+]1CCCN(C(=O)C23CCC(C(=O)[O-])(CC2)CC3)CC1	REAL300004366121	1	50	0.0	-76.28	337.72	9.36	-66.92
CC[N@@H+]1CCCN(C(=O)C2=CC=NC3=C(C(=O)[O-])C=NN32)CC1	REAL300004366122	0	42	0.0	-83.24	331.28	7.74	-75.50
CC[N@H+]1CCCN(C(=O)C2=CC=NC3=C(C(=O)[O-])C=NN32)CC1	REAL300004366122	1	42	0.0	-83.63	331.54	7.74	-75.89
CC[N@@H+]1CCCN(C(=O)C2=C(CC(=O)[O-])C3=CC=CC=C3N2)CC1	REAL300004366123	0	47	0.0	-86.86	347.59	10.21	-76.65
CC[N@H+]1CCCN(C(=O)C2=C(CC(=O)[O-])C3=CC=CC=C3N2)CC1	REAL300004366123	1	47	0.0	-70.34	354.00	9.21	-61.13
CC[N@@H+]1CCCN(C(=O)CC2CCCC3=CC=C(C(=O)[O-])C=C32)CC1	REAL300004366124	0	53	0.0	-73.08	381.87	11.98	-61.10
CC[N@H+]1CCCN(C(=O)CC2CCCC3=CC=C(C(=O)[O-])C=C32)CC1	REAL300004366124	1	53	0.0	-67.34	382.36	12.00	-55.34
CC[N@@H+]1CCCN(C(=O)C2=CC=C(OCC(=O)[O-])C=C2)CC1	REAL300004366125	0	44	0.0	-75.05	329.09	8.83	-66.22
CC[N@H+]1CCCN(C(=O)C2=CC=C(OCC(=O)[O-])C=C2)CC1	REAL300004366125	1	44	0.0	-76.85	327.28	8.82	-68.03
CC[N@@H+]1CCCN(C(=O)C2CC(C(=O)[O-])=NN2C2=CC=CC=C2)CC1	REAL300004366126	0	49	0.0	-76.22	368.13	9.51	-66.71
CC[N@H+]1CCCN(C(=O)C2CC(C(=O)[O-])=NN2C2=CC=CC=C2)CC1	REAL300004366126	1	49	0.0	-84.75	370.49	9.59	-75.16
CC[N@@H+]1CCCN(C(=O)C2=CC=C(C=CC(=O)[O-])C=C2)CC1	REAL300004366127	0	44	0.0	-74.11	334.38	9.99	-64.12
CC[N@H+]1CCCN(C(=O)C2=CC=C(C=CC(=O)[O-])C=C2)CC1	REAL300004366127	1	44	0.0	-75.31	334.88	10.01	-65.30
CC[N@@H+]1CCCN(C(=O)C2=CC=CC=C2CCC(=O)[O-])CC1	REAL300004366128	0	46	0.0	-65.24	338.83	10.13	-55.11
CC[N@H+]1CCCN(C(=O)C2=CC=CC=C2CCC(=O)[O-])CC1	REAL300004366128	1	46	0.0	-70.17	340.85	10.22	-59.95
CC[N@@H+]1CCCN(C(=O)COCC2=C(C(=O)[O-])N=CO2)CC1	REAL300004366129	0	43	0.0	-78.10	336.11	4.86	-73.24
CC[N@H+]1CCCN(C(=O)COCC2=C(C(=O)[O-])N=CO2)CC1	REAL300004366129	1	43	0.0	-83.49	335.86	4.81	-78.68
CC[N@@H+]1CCCN(C(=O)CCCN2C=CC(C(=O)[O-])=N2)CC1	REAL300004366130	0	46	0.0	-92.96	352.83	8.64	-84.32
CC[N@H+]1CCCN(C(=O)CCCN2C=CC(C(=O)[O-])=N2)CC1	REAL300004366130	1	46	0.0	-89.90	352.75	8.61	-81.29
CC[N@@H+]1CCCN(C(=O)[C@@H]2C3C=CC(CC3)[C@@H]2C(=O)[O-])CC1	REAL300004366131	0	48	0.0	-72.85	325.66	10.36	-62.49
CC[N@H+]1CCCN(C(=O)[C@@H]2C3C=CC(CC3)[C@@H]2C(=O)[O-])CC1	REAL300004366131	1	48	0.0	-69.16	331.22	9.95	-59.21
CC[N@@H+]1CCCN(C(=O)C2(C(=O)[O-])CC2C2=CC=CC=C2)CC1	REAL300004366132	0	47	0.0	-59.28	337.38	10.22	-49.06
CC[N@H+]1CCCN(C(=O)C2(C(=O)[O-])CC2C2=CC=CC=C2)CC1	REAL300004366132	1	47	0.0	-52.21	345.69	10.65	-41.56
CC[N@@H+]1CCCN(C(=O)C2=C(CC(=O)[O-])C3=CC=CC=C3N2)CC1	REAL300004366133	0	47	0.0	-86.86	347.59	10.21	-76.65
CC[N@H+]1CCCN(C(=O)C2=C(CC(=O)[O-])C3=CC=CC=C3N2)CC1	REAL300004366133	1	47	0.0	-70.34	354.00	9.21	-61.13
CC[N@@H+]1CCCN(C(=O)CN2C=C(C(=O)[O-])C3=CC=CC=C32)CC1	REAL300004366134	0	47	0.0	-95.11	361.15	11.17	-83.94
CC[N@H+]1CCCN(C(=O)CN2C=C(C(=O)[O-])C3=CC=CC=C32)CC1	REAL300004366134	1	47	0.0	-90.08	361.09	11.14	-78.94
CC[N@@H+]1CCCN(C(=O)C2=CC=C(C(=O)[O-])C=C2Cl)CC1	REAL300004366135	0	40	0.0	-66.95	319.06	9.19	-57.76
CC[N@H+]1CCCN(C(=O)C2=CC=C(C(=O)[O-])C=C2Cl)CC1	REAL300004366135	1	40	0.0	-69.41	319.59	9.23	-60.18
CC[N@@H+]1CCCN(C(=O)C2=CC(OC)=CC(C(=O)[O-])=N2)CC1	REAL300004366136	0	43	0.0	-44.42	325.85	7.31	-37.11
CC[N@H+]1CCCN(C(=O)C2=CC(OC)=CC(C(=O)[O-])=N2)CC1	REAL300004366136	1	43	0.0	-45.88	323.09	7.40	-38.48
CC[N@@H+]1CCCN(C(=O)C2=CC=C(CCC(=O)[O-])C=C2)CC1	REAL300004366137	0	46	0.0	-70.37	345.82	10.28	-60.09
CC[N@H+]1CCCN(C(=O)C2=CC=C(CCC(=O)[O-])C=C2)CC1	REAL300004366137	1	46	0.0	-76.54	339.85	10.12	-66.42
CC[N@@H+]1CCCN(C(=O)C2CC3(C2)C(C(=O)[O-])C3(F)F)CC1	REAL300004366138	0	44	0.0	-56.99	334.11	9.42	-47.57
CC[N@H+]1CCCN(C(=O)C2CC3(C2)C(C(=O)[O-])C3(F)F)CC1	REAL300004366138	1	44	0.0	-63.88	338.84	9.60	-54.28
CC[N@@H+]1CCCN(C(=O)C2=CC3=C(SC(C(=O)[O-])=C3)S2)CC1	REAL300004366139	0	40	0.0	-80.97	325.08	9.00	-71.97
CC[N@H+]1CCCN(C(=O)C2=CC3=C(SC(C(=O)[O-])=C3)S2)CC1	REAL300004366139	1	40	0.0	-80.98	325.01	8.99	-71.99
CC[N@@H+]1CCCN(C(=O)C2=CC(OC)=CC(C(=O)[O-])=C2Cl)CC1	REAL300004366140	0	44	0.0	-69.54	344.80	8.44	-61.10
CC[N@H+]1CCCN(C(=O)C2=CC(OC)=CC(C(=O)[O-])=C2Cl)CC1	REAL300004366140	1	44	0.0	-81.62	334.30	8.19	-73.43
CC[N@@H+]1CCCN(C(=O)C2=C(F)C=CC(C(=O)[O-])=C2C)CC1	REAL300004366141	0	43	0.0	-66.55	327.57	9.38	-57.17
CC[N@H+]1CCCN(C(=O)C2=C(F)C=CC(C(=O)[O-])=C2C)CC1	REAL300004366141	1	43	0.0	-64.99	323.60	9.34	-55.65
CC[N@@H+]1CCCN(C(=O)C2=CC3=C(C(=O)[O-])C=CC=C3S2)CC1	REAL300004366142	0	43	0.0	-92.51	329.14	9.63	-82.88
CC[N@H+]1CCCN(C(=O)C2=CC3=C(C(=O)[O-])C=CC=C3S2)CC1	REAL300004366142	1	43	0.0	-92.51	329.10	9.61	-82.90
CC[N@@H+]1CCCN(C(=O)CCC2=CC=CN=C2C(=O)[O-])CC1	REAL300004366143	0	45	0.0	-76.93	336.72	8.55	-68.38
CC[N@H+]1CCCN(C(=O)CCC2=CC=CN=C2C(=O)[O-])CC1	REAL300004366143	1	45	0.0	-77.00	336.72	8.53	-68.47
CC[N@@H+]1CCCN(C(=O)/C=C/C2=CC=C(C(=O)[O-])C=C2)CC1	REAL300004366144	0	44	0.0	-80.08	336.92	10.25	-69.83
CC[N@H+]1CCCN(C(=O)/C=C/C2=CC=C(C(=O)[O-])C=C2)CC1	REAL300004366144	1	44	0.0	-79.48	336.76	10.24	-69.24
CC[N@@H+]1CCCN(C(=O)C2=CC3=C(N2)C(C(=O)[O-])=CS3)CC1	REAL300004366145	0	41	0.0	-55.66	320.60	8.49	-47.17
CC[N@H+]1CCCN(C(=O)C2=CC3=C(N2)C(C(=O)[O-])=CS3)CC1	REAL300004366145	1	41	0.0	-57.68	320.37	8.48	-49.20
CC[N@@H+]1CCCN(C(=O)C2=CC3=C(C=C(C(=O)[O-])S3)N2)CC1	REAL300004366146	0	41	0.0	-75.21	325.00	8.44	-66.77
CC[N@H+]1CCCN(C(=O)C2=CC3=C(C=C(C(=O)[O-])S3)N2)CC1	REAL300004366146	1	41	0.0	-75.18	324.96	8.41	-66.77
CC[N@@H+]1CCCN(C(=O)C2=CC3=C(N2)C(C(=O)[O-])=CO3)CC1	REAL300004366147	0	41	0.0	-66.23	316.24	7.42	-58.81
CC[N@H+]1CCCN(C(=O)C2=CC3=C(N2)C(C(=O)[O-])=CO3)CC1	REAL300004366147	1	41	0.0	-66.41	316.10	7.45	-58.96
CC[N@@H+]1CCCN(C(=O)C=CC2=CC=C(C(=O)[O-])N=C2)CC1	REAL300004366148	0	43	0.0	-79.71	332.74	8.49	-71.22
CC[N@H+]1CCCN(C(=O)C=CC2=CC=C(C(=O)[O-])N=C2)CC1	REAL300004366148	1	43	0.0	-79.76	332.82	8.50	-71.26
CC[N@@H+]1CCCN(C(=O)C2=CC=CC3=C(C(=O)[O-])C=CC=C23)CC1	REAL300004366149	0	46	0.0	-76.39	343.25	10.82	-65.57
CC[N@H+]1CCCN(C(=O)C2=CC=CC3=C(C(=O)[O-])C=CC=C23)CC1	REAL300004366149	1	46	0.0	-76.36	343.26	10.80	-65.56
CC[N@@H+]1CCCN(C(=O)CC2=CC=C(C(=O)[O-])C=C2C)CC1	REAL300004366150	0	46	0.0	-85.72	344.70	10.25	-75.47
CC[N@H+]1CCCN(C(=O)CC2=CC=C(C(=O)[O-])C=C2C)CC1	REAL300004366150	1	46	0.0	-85.86	344.85	10.25	-75.61
CC[N@@H+]1CCCN(C(=O)CC2=CC=C(C(=O)[O-])C(F)=C2)CC1	REAL300004366151	0	43	0.0	-86.08	332.50	9.79	-76.29
CC[N@H+]1CCCN(C(=O)CC2=CC=C(C(=O)[O-])C(F)=C2)CC1	REAL300004366151	1	43	0.0	-87.55	332.28	9.76	-77.79
CC[N@@H+]1CCCN(C(=O)C2=C3CCCCC3=C(C(=O)[O-])S2)CC1	REAL300004366152	0	47	0.0	-66.58	343.22	9.89	-56.69
CC[N@H+]1CCCN(C(=O)C2=C3CCCCC3=C(C(=O)[O-])S2)CC1	REAL300004366152	1	47	0.0	-65.66	345.62	10.02	-55.64
CC[N@@H+]1CCCN(C(=O)C23CCC(C(=O)[O-])(CC2)CC3)CC1	REAL300004366153	0	50	0.0	-76.11	337.80	9.40	-66.71
CC[N@H+]1CCCN(C(=O)C23CCC(C(=O)[O-])(CC2)CC3)CC1	REAL300004366153	1	50	0.0	-76.28	337.72	9.36	-66.92
CC1=CC=C2NC(C3CCCN(C(=O)C[N@@H+]4CCCC(C(=O)[O-])C4)C3)=NC2=C1	REAL300004366229	0	56	0.0	-55.13	420.38	10.42	-44.71
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CC1=CC=C2N=C(C3CCCN(C(=O)C[N@@H+]4CCCC(C(=O)[O-])C4)C3)NC2=C1	REAL300004366229	1	56	0.0	-54.75	420.41	10.41	-44.34
CC1=CC=C2N=C(C3CCCN(C(=O)C[N@H+]4CCCC(C(=O)[O-])C4)C3)NC2=C1	REAL300004366229	1	56	0.0	-50.97	413.71	9.95	-41.02
CC1=CC=C(Cl)C=C1N1CCC(CNC(=O)C[N@@H+]2CCCC(C(=O)[O-])C2)C1	REAL300004366363	0	55	0.0	-50.61	417.79	9.14	-41.47
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O=C([O-])C1=CC=C(S(=O)(=O)NCC(=O)N2CCC([NH+]3CCCC3)C2)C=C1	REAL300004366501	0	49	0.0	-76.63	401.42	5.24	-71.39
O=C([O-])C1=CC(C(=O)N2CCC([NH+]3CCCC3)C2)=CC([N+](=O)[O-])=C1	REAL300004366502	0	43	0.0	-62.57	345.30	9.05	-53.52
O=C([O-])C1=CC(C(=O)N2CCC([NH+]3CCCC3)C2)=CC([N+](=O)[O-])=C1	REAL300004366503	0	43	0.0	-62.57	345.30	9.05	-53.52
CC1=C(C(=O)[O-])C=NN1C1=CC=C(C(=O)N2CCC([NH+]3CCCC3)C2)C=C1	REAL300004366504	0	51	0.0	-82.15	391.99	9.93	-72.22
O=C([O-])C1=NN(C2=CC=CC=C2)C(C(=O)N2CCC([NH+]3CCCC3)C2)=C1	REAL300004366505	0	48	0.0	-77.35	375.30	9.54	-67.81
O=C([O-])C1=CC=CC=C1CCC(=O)N1CCC([NH+]2CCCC2)C1	REAL300004366506	0	47	0.0	-70.09	359.85	10.12	-59.97
CC1=CC(C(=O)N2CCC([NH+]3CCCC3)C2)=CC(C)=C1OCC(=O)[O-]	REAL300004366507	0	51	0.0	-79.20	392.04	10.22	-68.98
O=C([O-])C1=CC=CC(CC(=O)N2CCC([NH+]3CCCC3)C2)=C1	REAL300004366508	0	44	0.0	-82.35	347.30	9.56	-72.79
O=C([O-])C1=CC=C(C(=O)N2CCC([NH+]3CCCC3)C2)C(F)=C1	REAL300004366509	0	41	0.0	-74.20	326.32	8.60	-65.60
O=C([O-])C1=CC=C(CC(=O)N2CCC([NH+]3CCCC3)C2)C=C1	REAL300004366510	0	44	0.0	-85.10	347.37	9.59	-75.51
CC1=NC(C(=O)N2CCC([NH+]3CCCC3)C2)=CC=C1C(=O)[O-]	REAL300004366511	0	43	0.0	-66.80	332.61	8.04	-58.76
O=C([O-])C1=CC(Br)=CC(C(=O)N2CCC([NH+]3CCCC3)C2)=C1	REAL300004366512	0	41	0.0	-61.91	338.42	8.98	-52.93
O=C([O-])CC1=CC=CC(C(=O)N2CCC([NH+]3CCCC3)C2)=C1	REAL300004366513	0	44	0.0	-81.23	338.60	9.14	-72.09
O=C([O-])C1=CC=CC=C1C1=CC=CC=C1C(=O)N1CCC([NH+]2CCCC2)C1	REAL300004366514	0	51	0.0	-60.76	385.72	11.56	-49.20
CC1=COC(CC(=O)[O-])=C1C(=O)N1CCC([NH+]2CCCC2)C1	REAL300004366515	0	44	0.0	-75.86	352.47	8.43	-67.43
O=C([O-])C1CCC(CC(=O)N2CCC([NH+]3CCCC3)C2)CC1	REAL300004366516	0	50	0.0	-79.74	367.50	9.84	-69.90
O=C([O-])C12CCC(C(=O)N3CCC([NH+]4CCCC4)C3)(CC1)C2	REAL300004366517	0	48	0.0	-82.79	347.54	8.91	-73.88
O=C([O-])C12CCC(C(=O)N3CCC([NH+]4CCCC4)C3)(CC1)CC2	REAL300004366518	0	51	0.0	-77.18	355.41	9.19	-67.99
O=C([O-])C1=C2N=CC=C(C(=O)N3CCC([NH+]4CCCC4)C3)N2N=C1	REAL300004366519	0	43	0.0	-89.75	351.13	7.62	-82.13
O=C([O-])CC1=C(C(=O)N2CCC([NH+]3CCCC3)C2)NC2=CC=CC=C21	REAL300004366520	0	48	0.0	-83.76	369.82	9.69	-74.07
O=C([O-])C1=CC=C2CCCC(CC(=O)N3CCC([NH+]4CCCC4)C3)C2=C1	REAL300004366521	0	54	0.0	-72.46	402.02	11.81	-60.65
O=C([O-])C=CC1=CC=C(C(=O)N2CCC([NH+]3CCCC3)C2)O1	REAL300004366522	0	42	0.0	-66.86	339.74	8.46	-58.40
O=C([O-])C1(C(=O)N2CCC([NH+]3CCCC3)C2)CC2(CCC2)C1	REAL300004366523	0	48	0.0	-61.35	349.41	9.13	-52.22
O=C([O-])COC1=CC=C(C(=O)N2CCC([NH+]3CCCC3)C2)C=C1	REAL300004366524	0	45	0.0	-76.43	348.00	8.66	-67.77
O=C([O-])C1=NN(C2=CC=CC=C2)C(C(=O)N2CCC([NH+]3CCCC3)C2)C1	REAL300004366525	0	50	0.0	-83.93	390.04	9.39	-74.54
O=C([O-])CC1=CC=C(C(=O)N2CCC([NH+]3CCCC3)C2)C=C1	REAL300004366526	0	44	0.0	-73.73	339.18	9.16	-64.57
O=C([O-])C=CC1=CC=C(C(=O)N2CCC([NH+]3CCCC3)C2)C=C1	REAL300004366527	0	45	0.0	-77.90	348.72	9.66	-68.24
O=C([O-])C1=COC(C=CC(=O)N2CCC([NH+]3CCCC3)C2)=C1	REAL300004366528	0	42	0.0	-75.31	340.97	8.31	-67.00
O=C([O-])CCC1=CC=CC=C1C(=O)N1CCC([NH+]2CCCC2)C1	REAL300004366529	0	47	0.0	-74.18	359.02	9.92	-64.26
O=C([O-])C1=C(COCC(=O)N2CCC([NH+]3CCCC3)C2)OC=N1	REAL300004366530	0	44	0.0	-84.03	355.51	4.68	-79.35
O=C([O-])C1=CC=C(C=CC(=O)N2CCC([NH+]3CCCC3)C2)O1	REAL300004366531	0	42	0.0	-71.01	342.54	8.65	-62.36
CC1=CC=C(C(=O)N2CCC([NH+]3CCCC3)C2)C=C1C(=O)[O-]	REAL300004366532	0	44	0.0	-63.00	332.59	8.90	-54.10
CC1=NC=C(C(=O)[O-])C=C1C(=O)N1CCC([NH+]2CCCC2)C1	REAL300004366533	0	43	0.0	-64.73	333.87	7.30	-57.43
O=C([O-])C1=NN(CCCC(=O)N2CCC([NH+]3CCCC3)C2)C=C1	REAL300004366534	0	47	0.0	-93.09	372.39	8.43	-84.66
O=C([O-])CC[C@@H]1CC[C@H](C(=O)N2CCC([NH+]3CCCC3)C2)O1	REAL300004366535	0	48	0.0	-82.95	362.81	8.71	-74.24
O=C([O-])[C@@H]1CO[C@H](CCC(=O)N2CCC([NH+]3CCCC3)C2)C1	REAL300004366536	0	48	0.0	-73.66	364.88	7.73	-65.93
O=C([O-])[C@H]1C2C=CC(CC2)[C@H]1C(=O)N1CCC([NH+]2CCCC2)C1	REAL300004366537	0	49	0.0	-58.34	351.19	9.78	-48.56
O=C([O-])C1CCCN(CC(=O)N2CCC([NH+]3CCCC3)C2)C1	REAL300004366538	1	49	0.0	-72.50	363.07	6.94	-65.56
O=C([O-])C1(C(=O)N2CCC([NH+]3CCCC3)C2)CC1C1=CC=CC=C1	REAL300004366539	0	48	0.0	-66.88	364.80	10.17	-56.71
O=C([O-])CC1=C(C(=O)N2CCC([NH+]3CCCC3)C2)NC2=CC=CC=C21	REAL300004366540	0	48	0.0	-83.76	369.82	9.69	-74.07
O=C([O-])C1=CN(CC(=O)N2CCC([NH+]3CCCC3)C2)C2=CC=CC=C12	REAL300004366541	0	48	0.0	-93.26	380.65	10.98	-82.28
CC1=CC=C(C(=O)[O-])C=C1C(=O)N1CCC([NH+]2CCCC2)C1	REAL300004366542	0	44	0.0	-66.94	339.54	9.12	-57.82
CC1=C(C(=O)[O-])C=NC=C1C(=O)N1CCC([NH+]2CCCC2)C1	REAL300004366543	0	43	0.0	-72.92	328.67	7.20	-65.72
CC1=CC(C(=O)[O-])=CC=C1C(=O)N1CCC([NH+]2CCCC2)C1	REAL300004366544	0	44	0.0	-74.89	338.49	9.14	-65.75
O=C([O-])C1=CC=C(C(=O)N2CCC([NH+]3CCCC3)C2)C(Cl)=C1	REAL300004366545	0	41	0.0	-73.01	334.92	9.02	-63.99
O=C([O-])C1CC2(C1)CC(C(=O)N1CCC([NH+]3CCCC3)C1)C2	REAL300004366546	0	48	0.0	-75.05	363.25	9.75	-65.30
COC1=CC(C(=O)[O-])=NC(C(=O)N2CCC([NH+]3CCCC3)C2)=C1	REAL300004366547	0	44	0.0	-60.47	346.96	6.83	-53.64
O=C([O-])CCC1=CC=C(C(=O)N2CCC([NH+]3CCCC3)C2)C=C1	REAL300004366548	0	47	0.0	-75.72	360.58	9.97	-65.75
O=C([O-])C1C(F)(F)C12CC(C(=O)N1CCC([NH+]3CCCC3)C1)C2	REAL300004366549	0	45	0.0	-73.41	356.69	9.38	-64.03
CC1=C(C(=O)N2CCC([NH+]3CCCC3)C2)C=C(C(=O)[O-])S1	REAL300004366550	0	41	0.0	-65.42	326.37	8.31	-57.11
O=C([O-])C1=CC2=C(S1)SC(C(=O)N1CCC([NH+]3CCCC3)C1)=C2	REAL300004366551	0	41	0.0	-79.97	346.58	9.12	-70.85
COC1=CC(C(=O)[O-])=C(Cl)C(C(=O)N2CCC([NH+]3CCCC3)C2)=C1	REAL300004366552	0	45	0.0	-76.20	360.19	8.19	-68.01
CC1=C(C(=O)[O-])C=CC(F)=C1C(=O)N1CCC([NH+]2CCCC2)C1	REAL300004366553	0	44	0.0	-68.63	350.57	9.30	-59.33
O=C([O-])C1=C2C=C(C(=O)N3CCC([NH+]4CCCC4)C3)SC2=CC=C1	REAL300004366554	0	44	0.0	-87.81	352.40	9.84	-77.97
O=C([O-])C1=NC=CC=C1CCC(=O)N1CCC([NH+]2CCCC2)C1	REAL300004366555	0	46	0.0	-75.42	356.22	8.34	-67.08
O=C([O-])C1=CC=C(/C=C/C(=O)N2CCC([NH+]3CCCC3)C2)C=C1	REAL300004366556	0	45	0.0	-78.63	356.38	10.06	-68.57
O=C([O-])C1(C(=O)N2CCC([NH+]3CCCC3)C2)CC2(CCC2)C1	REAL300004366557	0	48	0.0	-61.35	349.41	9.13	-52.22
O=C([O-])C1=CSC2=C1NC(C(=O)N1CCC([NH+]3CCCC3)C1)=C2	REAL300004366558	0	42	0.0	-66.51	342.29	8.00	-58.51
O=C([O-])C1=CC2=C(C=C(C(=O)N3CCC([NH+]4CCCC4)C3)N2)S1	REAL300004366559	0	42	0.0	-77.23	342.48	8.13	-69.10
O=C([O-])C1=COC2=C1NC(C(=O)N1CCC([NH+]3CCCC3)C1)=C2	REAL300004366560	0	42	0.0	-68.13	333.76	7.12	-61.01
CC1=C(C(=O)[O-])C=CC=C1C(=O)N1CCC([NH+]2CCCC2)C1	REAL300004366561	0	44	0.0	-79.44	333.92	9.01	-70.43
O=C([O-])C1=CC=C(C=CC(=O)N2CCC([NH+]3CCCC3)C2)C=N1	REAL300004366562	0	44	0.0	-79.68	352.23	8.25	-71.43
O=C([O-])[C@H]1[C@@H]2CC[C@@H](O2)[C@H]1C(=O)N1CCC([NH+]2CCCC2)C1	REAL300004366563	0	46	0.0	-67.83	340.31	7.37	-60.46
O=C([O-])C1=CC=CC2=C(C(=O)N3CCC([NH+]4CCCC4)C3)C=CC=C12	REAL300004366564	0	47	0.0	-79.55	359.45	10.58	-68.97
CC1=CC(C(=O)[O-])=CC=C1CC(=O)N1CCC([NH+]2CCCC2)C1	REAL300004366565	0	47	0.0	-86.54	364.00	10.04	-76.50
O=C([O-])C1=CSC(CC(=O)N2CCC([NH+]3CCCC3)C2)=C1	REAL300004366566	0	41	0.0	-82.27	338.84	8.71	-73.56
O=C([O-])C1=CC=C(CC(=O)N2CCC([NH+]3CCCC3)C2)C=C1F	REAL300004366567	0	44	0.0	-87.92	351.84	9.60	-78.32
O=C([O-])C1=C2CCCCC2=C(C(=O)N2CCC([NH+]3CCCC3)C2)S1	REAL300004366568	0	48	0.0	-71.87	365.75	10.10	-61.77
O=C([O-])C12CCC(C(=O)N3CCC([NH+]4CCCC4)C3)(CC1)CC2	REAL300004366569	0	51	0.0	-77.18	355.41	9.19	-67.99
O=C([O-])C1CCC[N@H+](CC(=O)N2CCC(NC3=CC=CC=C3)C2)C1	REAL300004366646	0	49	0.0	-45.52	367.46	8.22	-37.30
O=C([O-])C1CCC[N@@H+](CC(=O)N2CCC(NC3=CC=CC=C3)C2)C1	REAL300004366646	1	49	0.0	-49.20	367.32	8.62	-40.58
O=C([O-])C1CCC[N@@H+](CC(=O)NCC2=CC(Cl)=CC=C2O)C1	REAL300004366762	0	41	0.0	-49.70	337.18	5.10	-44.60
O=C([O-])C1CCC[N@H+](CC(=O)NCC2=CC(Cl)=CC=C2O)C1	REAL300004366762	1	41	0.0	-48.83	343.94	5.14	-43.69
O=C([O-])C1CCC[N@H+](CC(=O)N2CCN(CC3=NC4=CC=CC=C4N3)CC2)C1	REAL300004366879	0	55	0.0	-49.45	407.30	6.66	-42.79
O=C([O-])C1CCC[N@@H+](CC(=O)N2CCN(CC3=NC4=CC=CC=C4N3)CC2)C1	REAL300004366879	1	55	0.0	-54.10	415.03	7.65	-46.45
O=C([O-])C1CCC[N@H+](CC(=O)NC2=CC=CC(C3=CC4=CC=CC=C4C=C3)=N2)C1	REAL300004366989	0	52	0.0	-56.68	403.61	12.89	-43.79
O=C([O-])C1CCC[N@@H+](CC(=O)NC2=CC=CC(C3=CC4=CC=CC=C4C=C3)=N2)C1	REAL300004366989	1	52	0.0	-54.25	409.19	12.87	-41.38
COC1=CC=C(Cl)C=C1N1CCC(NC(=O)C[N@@H+]2CCCC(C(=O)[O-])C2)C1	REAL300004367110	0	53	0.0	-47.45	410.81	6.87	-40.58
COC1=CC=C(Cl)C=C1N1CCC(NC(=O)C[N@H+]2CCCC(C(=O)[O-])C2)C1	REAL300004367110	1	53	0.0	-48.97	407.80	7.22	-41.75
COC1=CC=CC(C(O)CNC(=O)C[N@@H+]2CCCC(C(=O)[O-])C2)=C1	REAL300004367219	0	48	0.0	-49.96	369.46	4.30	-45.66
COC1=CC=CC(C(O)CNC(=O)C[N@H+]2CCCC(C(=O)[O-])C2)=C1	REAL300004367219	1	48	0.0	-51.60	375.66	4.31	-47.29
COC1=CC=C(N2CCC(N(C)C(=O)C[N@@H+]3CCCC(C(=O)[O-])C3)CC2)C=C1	REAL300004367349	0	59	0.0	-49.44	430.52	9.06	-40.38
COC1=CC=C(N2CCC(N(C)C(=O)C[N@H+]3CCCC(C(=O)[O-])C3)CC2)C=C1	REAL300004367349	1	59	0.0	-49.74	424.30	9.09	-40.65
CN(CCNC(=O)C[N@@H+]1CCCC(C(=O)[O-])C1)CC(F)(F)F	REAL300004367563	0	44	0.0	-49.93	347.39	4.58	-45.35
CN(CCNC(=O)C[N@H+]1CCCC(C(=O)[O-])C1)CC(F)(F)F	REAL300004367563	1	44	0.0	-50.52	348.12	4.61	-45.91
O=C([O-])C1CCC[N@H+](CC(=O)NC2=CC(F)=CC(N3CCCC3)=C2)C1	REAL300004367682	0	49	0.0	-51.24	369.16	7.88	-43.36
O=C([O-])C1CCC[N@@H+](CC(=O)NC2=CC(F)=CC(N3CCCC3)=C2)C1	REAL300004367682	1	49	0.0	-49.21	368.17	7.45	-41.76
CC(C)NC1=CC(F)=CC=C1NC(=O)C[N@@H+]1CCCC(C(=O)[O-])C1	REAL300004367799	1	48	0.0	-48.53	362.17	7.55	-40.98
CC(C)NC1=CC(F)=CC=C1NC(=O)C[N@H+]1CCCC(C(=O)[O-])C1	REAL300004367799	1	48	0.0	-50.68	363.16	7.99	-42.69
O=C([O-])C1CCC[N@H+](CC(=O)NC2=CC=C(F)C=C2NC2CC2)C1	REAL300004367902	1	46	0.0	-50.61	353.13	8.13	-42.48
O=C([O-])C1CCC[N@@H+](CC(=O)NC2=CC=C(F)C=C2NC2CC2)C1	REAL300004367902	1	46	0.0	-48.59	353.28	7.70	-40.89
CC1=CC=C(C(CNC(=O)C2=CC=C(C(=O)[O-])C=C2)[NH+]2CCCC2)O1	REAL300004367940	0	47	0.0	-73.14	369.86	9.22	-63.92
CC1=CC=C(C(CNC(=O)C2=CC=CC(OCC(=O)[O-])=C2)[NH+]2CCCC2)O1	REAL300004367941	0	51	0.0	-82.32	400.85	9.44	-72.88
CC1=CC=C(C(CNC(=O)C2=CC=CC(C(=O)[O-])=C2)[NH+]2CCCC2)O1	REAL300004367942	0	47	0.0	-85.01	369.77	9.17	-75.84
CC1=CC=C(C(CNC(=O)C2=CC=C(C(=O)[O-])S2)[NH+]2CCCC2)O1	REAL300004367943	1	44	0.0	-61.56	364.56	8.39	-53.17
CC1=CC=C(C(CNC(=O)C2=CC=CC(C(=O)[O-])=N2)[NH+]2CCCC2)O1	REAL300004367944	0	46	0.0	-59.96	377.13	7.49	-52.47
CC1=CC=C(C(CNC(=O)CCC2=CC=C(C(=O)[O-])C=C2)[NH+]2CCCC2)O1	REAL300004367945	0	53	0.0	-78.04	415.93	10.71	-67.33
CC1=CC=C(C(CNC(=O)C2=CC=NC(C(=O)[O-])=C2)[NH+]2CCCC2)O1	REAL300004367946	0	46	0.0	-87.53	365.86	7.41	-80.12
CC1=CC=C(C(CNC(=O)C=CC2=CC=C(C(=O)[O-])C=C2)[NH+]2CCCC2)O1	REAL300004367947	0	51	0.0	-78.04	404.77	10.42	-67.62
CC1=CC=C(C(CNC(=O)C2=CC(C(=O)[O-])=CC([N+](=O)[O-])=C2)[NH+]2CCCC2)O1	REAL300004367948	0	49	0.0	-60.04	407.17	9.88	-50.16
CC1=CC=C(C(CNC(=O)C2=CC(C(=O)[O-])=CC([N+](=O)[O-])=C2)[NH+]2CCCC2)O1	REAL300004367949	0	49	0.0	-60.04	407.17	9.88	-50.16
CC1=CC=C(C(CNC(=O)C2=CC=C(C(=O)[O-])O2)[NH+]2CCCC2)O1	REAL300004367950	1	44	0.0	-61.00	365.44	7.61	-53.39
CC1=CC=C(C(CNC(=O)CCC2=CC=CC=C2C(=O)[O-])[NH+]2CCCC2)O1	REAL300004367951	0	53	0.0	-65.28	406.94	10.41	-54.87
CC1=CC=C(C(CNC(=O)CC2=CC=CC(C(=O)[O-])=C2)[NH+]2CCCC2)O1	REAL300004367952	0	50	0.0	-81.68	394.92	9.90	-71.78
CC1=CC=C(C(CNC(=O)C2(C(=O)[O-])CC2)[NH+]2CCCC2)O1	REAL300004367953	0	44	0.0	-41.22	343.22	7.64	-33.58
CC1=CC=C(C(CNC(=O)C2(C(=O)[O-])CC2)[NH+]2CCCC2)O1	REAL300004367954	0	44	0.0	-41.22	343.22	7.64	-33.58
CC1=CC=C(C(CNC(=O)C2CCCC(C(=O)[O-])C2)[NH+]2CCCC2)O1	REAL300004367955	0	53	0.0	-84.25	389.86	9.30	-74.95
CC1=CC=C(C(CNC(=O)C2=CC=C(C(=O)[O-])N=C2)[NH+]2CCCC2)O1	REAL300004367956	0	46	0.0	-72.83	374.89	7.43	-65.40
CC1=CC=C(C(CNC(=O)C2=CC=C(C(=O)[O-])C=N2)[NH+]2CCCC2)O1	REAL300004367957	0	46	0.0	-62.26	376.26	7.47	-54.79
CC1=CC=C(C(CNC(=O)CC(C)(C)CC(=O)[O-])[NH+]2CCCC2)O1	REAL300004367958	0	52	0.0	-71.76	379.41	8.66	-63.10
CC1=CC=C(C(CNC(=O)C2=CC=C(C(=O)[O-])C=C2F)[NH+]2CCCC2)O1	REAL300004367959	0	47	0.0	-72.54	383.53	9.30	-63.24
CC1=CC=C(C(CNC(=O)C2=CN=C(C(=O)[O-])C=N2)[NH+]2CCCC2)O1	REAL300004367960	0	45	0.0	-65.61	372.00	5.62	-59.99
CC1=CC=C(C(CNC(=O)[C@H]2CC[C@H](C(=O)[O-])CC2)[NH+]2CCCC2)O1	REAL300004367961	0	53	0.0	-71.84	405.00	9.44	-62.40
CC1=CC=C(C(CNC(=O)C2CCC(C(=O)[O-])CC2)[NH+]2CCCC2)O1	REAL300004367962	0	53	0.0	-72.81	396.00	9.45	-63.36
CC1=CC=C(C(CNC(=O)CC2=CC=C(C(=O)[O-])C=C2)[NH+]2CCCC2)O1	REAL300004367963	0	50	0.0	-87.46	394.54	9.90	-77.56
CC1=CC=C(C(CNC(=O)CN2C=C(C(=O)[O-])N=N2)[NH+]2CCCC2)O1	REAL300004367964	0	46	0.0	-87.98	371.69	5.87	-82.11
CC1=CC=C(C(CNC(=O)C2=CC=C(C(=O)[O-])C(C)=N2)[NH+]2CCCC2)O1	REAL300004367965	0	49	0.0	-62.81	392.19	8.02	-54.79
CC1=CC=C(C(CNC(=O)C2=CC=C(C(=O)[O-])C=C2)[NH+]2CCCC2)O1	REAL300004367966	0	47	0.0	-73.14	369.86	9.22	-63.92
CC1=CC=C(C(CNC(=O)[C@H]2CC[C@@H](C(=O)[O-])C2)[NH+]2CCCC2)O1	REAL300004367967	0	50	0.0	-75.76	387.20	8.76	-67.00
CC1=CC=C(C(CNC(=O)C2=CC=CC(CC(=O)[O-])=C2)[NH+]2CCCC2)O1	REAL300004367968	0	50	0.0	-77.48	391.96	9.93	-67.55
CC1=CC=C(C(CNC(=O)C2=C(CC(=O)[O-])OC=C2)[NH+]2CCCC2)O1	REAL300004367969	0	47	0.0	-72.80	372.70	8.14	-64.66
CC1=CC=C(C(CNC(=O)C2=C(CC(=O)[O-])OC=C2C)[NH+]2CCCC2)O1	REAL300004367970	0	50	0.0	-57.41	408.28	8.74	-48.67
CC1=CC=C(C(CNC(=O)C2=CC(C(=O)[O-])=CC=N2)[NH+]2CCCC2)O1	REAL300004367971	0	46	0.0	-68.97	376.61	7.50	-61.47
CC1=CC=C(C(CNC(=O)C23CC(C(=O)[O-])(C2)C3)[NH+]2CCCC2)O1	REAL300004367972	0	48	0.0	-69.78	373.12	8.74	-61.04
CC1=CC=C(C(CNC(=O)C2(C(=O)[O-])CCC2)[NH+]2CCCC2)O1	REAL300004367973	0	47	0.0	-45.73	356.66	8.31	-37.42
CC1=CC=C(C(CNC(=O)C(C)(C)C(=O)[O-])[NH+]2CCCC2)O1	REAL300004367974	0	46	0.0	-73.46	349.63	8.47	-64.99
CC1=CC=C(C(CNC(=O)CC2CCC(C(=O)[O-])CC2)[NH+]2CCCC2)O1	REAL300004367975	0	56	0.0	-80.92	414.67	10.15	-70.77
CC1=CC=C(C(CNC(=O)C23CCC(C(=O)[O-])(CC2)C3)[NH+]2CCCC2)O1	REAL300004367976	0	54	0.0	-83.84	403.32	9.53	-74.31
CC1=CC=C(C(CNC(=O)C23CCC(C(=O)[O-])(CC2)CC3)[NH+]2CCCC2)O1	REAL300004367977	0	57	0.0	-75.76	413.83	10.12	-65.64
CC1=CC=C(C(CNC(=O)CC(C)(C)CC(=O)[O-])[NH+]2CCCC2)O1	REAL300004367978	0	52	0.0	-71.76	379.41	8.66	-63.10
CC1=CC=C(C(CNC(=O)CCCC(=O)[O-])[NH+]2CCCC2)O1	REAL300004367979	0	46	0.0	-74.60	357.06	7.84	-66.76
CC1=CC=C(C(CNC(=O)CC(C)CC(=O)[O-])[NH+]2CCCC2)O1	REAL300004367980	0	49	0.0	-73.82	369.66	8.28	-65.54
CC1=CC=C(C(CNC(=O)C2=CC=NC3=C(C(=O)[O-])C=NN32)[NH+]2CCCC2)O1	REAL300004367981	0	49	0.0	-74.06	400.88	8.52	-65.54
CC1=CC=C(C(CNC(=O)C2=C(CC(=O)[O-])C3=CC=CC=C3N2)[NH+]2CCCC2)O1	REAL300004367982	0	54	0.0	-79.15	422.41	9.93	-69.22
CC1=CC=C(C(CNC(=O)C2=NOC(C(=O)[O-])=C2)[NH+]2CCCC2)O1	REAL300004367983	1	43	0.0	-57.27	351.14	6.79	-50.48
CC1=CC=C(C(CNC(=O)C2(C(=O)[O-])CCCC2)[NH+]2CCCC2)O1	REAL300004367984	0	50	0.0	-47.39	374.25	8.74	-38.65
CC1=CC=C(C(CNC(=O)C2=C(C)OC(C(=O)[O-])=C2)[NH+]2CCCC2)O1	REAL300004367985	0	47	0.0	-60.58	373.40	8.38	-52.20
CC1=CC=C(C(CNC(=O)C2=CC(C)=C(C(=O)[O-])O2)[NH+]2CCCC2)O1	REAL300004367986	1	47	0.0	-60.82	383.21	8.18	-52.64
CC1=CC=C(C(CNC(=O)CN2C=C(C(=O)[O-])C=N2)[NH+]2CCCC2)O1	REAL300004367987	0	47	0.0	-83.48	376.61	7.36	-76.12
CC1=CC=C(C(CNC(=O)C2=CC=C(C=CC(=O)[O-])O2)[NH+]2CCCC2)O1	REAL300004367988	1	48	0.0	-65.24	398.56	8.79	-56.45
CC1=CC=C(C(CNC(=O)C2(C(=O)[O-])CC3(CCC3)C2)[NH+]2CCCC2)O1	REAL300004367989	0	54	0.0	-43.04	401.93	9.74	-33.30
CC1=CC=C(C(CNC(=O)C2=CC=C(OCC(=O)[O-])C=C2)[NH+]2CCCC2)O1	REAL300004367990	0	51	0.0	-72.51	410.01	9.49	-63.02
CC1=CC=C(C(CNC(=O)CCSCC(=O)[O-])[NH+]2CCCC2)O1	REAL300004367991	0	47	0.0	-70.03	380.08	8.42	-61.61
CC1=CC=C(C(CNC(=O)C2=CC=C(C(=O)[O-])C=N2)[NH+]2CCCC2)O1	REAL300004367992	0	46	0.0	-62.26	376.26	7.47	-54.79
CC1=CC=C(C(CNC(=O)COCC(=O)[O-])[NH+]2CCCC2)O1	REAL300004367993	0	44	0.0	-76.18	349.18	7.09	-69.09
CC1=CC=C(C(CNC(=O)C2=CC(C(=O)[O-])=NN2C)[NH+]2CCCC2)O1	REAL300004367994	0	47	0.0	-81.08	377.21	7.04	-74.04
CC1=CC=C(C(CNC(=O)[C@H]2C[C@@H](C)[C@H](C(=O)[O-])O2)[NH+]2CCCC2)O1	REAL300004367995	0	51	0.0	-78.18	401.17	8.71	-69.47
CC1=CC=C(C(CNC(=O)C(C)(C)CCC(=O)[O-])[NH+]2CCCC2)O1	REAL300004367996	0	52	0.0	-77.61	388.22	8.78	-68.83
CC1=CC=C(C(CNC(=O)C2=CC=C(CC(=O)[O-])C=C2)[NH+]2CCCC2)O1	REAL300004367997	0	50	0.0	-69.90	401.19	9.98	-59.92
CC1=CC=C(C(CNC(=O)C2=CC=C(C=CC(=O)[O-])C=C2)[NH+]2CCCC2)O1	REAL300004367998	0	51	0.0	-74.43	411.09	10.51	-63.92
CC1=CC=C(C(CNC(=O)C=CC2=CC(C(=O)[O-])=CO2)[NH+]2CCCC2)O1	REAL300004367999	0	48	0.0	-73.61	389.32	8.66	-64.95
CC1=CC=C(C(CNC(=O)C2=CC=CC=C2CCC(=O)[O-])[NH+]2CCCC2)O1	REAL300004368000	0	53	0.0	-74.68	414.57	10.74	-63.94
CC1=CC=C(C(CNC(=O)COCC2=C(C(=O)[O-])N=CO2)[NH+]2CCCC2)O1	REAL300004368001	0	50	0.0	-80.39	403.03	4.98	-75.41
CC1=CC=C(C(CNC(=O)C=CC2=CC=C(C(=O)[O-])O2)[NH+]2CCCC2)O1	REAL300004368002	0	48	0.0	-66.28	390.48	9.02	-57.26
CC1=CC=C(C(CNC(=O)[C@H]2CC[C@@H](C(=O)[O-])C2)[NH+]2CCCC2)O1	REAL300004368003	0	50	0.0	-75.76	387.20	8.76	-67.00
CC1=CC=C(C(CNC(=O)C2=CC=C(C)C(C(=O)[O-])=C2)[NH+]2CCCC2)O1	REAL300004368004	0	50	0.0	-84.12	385.80	9.69	-74.43
CC1=CC=C(C(CNC(=O)C2=CN=CC(C(=O)[O-])=C2)[NH+]2CCCC2)O1	REAL300004368005	0	46	0.0	-73.51	374.17	7.42	-66.09
CC1=CC=C(C(CNC(=O)C2=CC(C(=O)[O-])=CN=C2C)[NH+]2CCCC2)O1	REAL300004368006	0	49	0.0	-60.37	389.95	8.10	-52.27
CC1=CC=C(C(CNC(=O)CN2C=CC(C(=O)[O-])=N2)[NH+]2CCCC2)O1	REAL300004368007	0	47	0.0	-87.69	385.09	7.38	-80.31
CC1=CC=C(C(CNC(=O)CCCN2C=CC(C(=O)[O-])=N2)[NH+]2CCCC2)O1	REAL300004368008	0	53	0.0	-94.94	419.94	8.77	-86.17
CC1=CC=C(C(CNC(=O)[C@H]2CC[C@H]2C(=O)[O-])[NH+]2CCCC2)O1	REAL300004368009	0	47	0.0	-54.73	358.98	8.10	-46.63
CC1=CC=C(C(CNC(=O)[C@H]2CC[C@@H](CCC(=O)[O-])O2)[NH+]2CCCC2)O1	REAL300004368010	0	54	0.0	-78.74	422.80	9.12	-69.62
CC1=CC=C(C(CNC(=O)CC[C@@H]2C[C@H](C(=O)[O-])CO2)[NH+]2CCCC2)O1	REAL300004368011	0	54	0.0	-71.24	422.05	8.03	-63.21
CC1=CC=C(C(CNC(=O)[C@H]2CC[C@H]2C(=O)[O-])[NH+]2CCCC2)O1	REAL300004368012	0	47	0.0	-54.73	358.98	8.10	-46.63
CC1=CC=C(C(CNC(=O)[C@H]2C[C@H]2C(=O)[O-])[NH+]2CCCC2)O1	REAL300004368013	0	44	0.0	-56.56	345.04	7.62	-48.94
CC1=CC=C(C(CNC(=O)C2=C(C)C=C(C(=O)[O-])O2)[NH+]2CCCC2)O1	REAL300004368014	1	47	0.0	-61.40	383.25	8.29	-53.11
CC1=CC=C(C(CNC(=O)[C@@H]2C3C=CC(CC3)[C@@H]2C(=O)[O-])[NH+]2CCCC2)O1	REAL300004368015	0	55	0.0	-55.01	401.23	10.34	-44.67
CCC(C(=O)[O-])C(=O)NCC(C1=CC=C(C)O1)[NH+]1CCCC1	REAL300004368016	0	46	0.0	-45.79	355.29	7.58	-38.21
CC1=CC=C(C(CNC(=O)C(C(=O)[O-])C(C)C)[NH+]2CCCC2)O1	REAL300004368017	0	49	0.0	-48.62	370.74	8.21	-40.41
CC1=CC=C(C(CNC(=O)[C@H]2CCCC[C@H]2C(=O)[O-])[NH+]2CCCC2)O1	REAL300004368018	0	53	0.0	-75.86	385.87	9.74	-66.12
CC1=CC=C(C(CNC(=O)[C@@H]2C[C@H]2C(=O)[O-])[NH+]2CCCC2)O1	REAL300004368020	0	44	0.0	-65.88	354.33	7.67	-58.21
CC1=CC=C(C(CNC(=O)C2(C(=O)[O-])CC2C2=CC=CC=C2)[NH+]2CCCC2)O1	REAL300004368021	0	54	0.0	-35.85	409.87	11.05	-24.80
CC1=CC=C(C(CNC(=O)C2=C(CC(=O)[O-])C3=CC=CC=C3N2)[NH+]2CCCC2)O1	REAL300004368022	0	54	0.0	-79.15	422.41	9.93	-69.22
CC1=CC=C(C(CNC(=O)CN2C=C(C(=O)[O-])C3=CC=CC=C32)[NH+]2CCCC2)O1	REAL300004368023	0	54	0.0	-91.01	436.87	11.33	-79.68
CC1=CC=C(C(CNC(=O)C2CC3(CC3C(=O)[O-])C2)[NH+]2CCCC2)O1	REAL300004368024	0	51	0.0	-80.14	387.81	10.38	-69.76
CC1=CC=C(C(CNC(=O)[C@H]2C[C@@H](C(=O)[O-])C2)[NH+]2CCCC2)O1	REAL300004368025	0	47	0.0	-72.66	362.41	8.22	-64.44
CC1=CC=C(C(CNC(=O)[C@H]2C[C@]2(C(=O)[O-])C(C)C)[NH+]2CCCC2)O1	REAL300004368026	0	53	0.0	-78.10	398.06	10.33	-67.77
CC1=CC=C(C(CNC(=O)C2=CC(C(=O)[O-])=CC=C2C)[NH+]2CCCC2)O1	REAL300004368027	0	50	0.0	-60.93	394.91	9.89	-51.04
CC1=CC=C(C(CNC(=O)C2CC(C)(C(=O)[O-])C2)[NH+]2CCCC2)O1	REAL300004368028	0	50	0.0	-60.13	379.04	8.62	-51.51
CC1=CC=C(C(CNC(=O)C2=C(C(=O)[O-])SC=C2)[NH+]2CCCC2)O1	REAL300004368029	0	44	0.0	-74.55	367.88	9.09	-65.46
CC1=CC=C(C(CNC(=O)C2=CC(C(=O)[O-])=NN2)[NH+]2CCCC2)O1	REAL300004368030	1	44	0.0	-75.83	362.72	5.63	-70.20
CC1=CC=C(C(CNC(=O)C2=CN=CC(C(=O)[O-])=C2C)[NH+]2CCCC2)O1	REAL300004368031	0	49	0.0	-71.76	384.44	7.98	-63.78
CCCC(C(=O)[O-])C(=O)NCC(C1=CC=C(C)O1)[NH+]1CCCC1	REAL300004368032	0	49	0.0	-44.26	376.14	8.44	-35.82
CC1=CC=C(C(CNC(=O)C2=CC=C(C(=O)[O-])C=C2C)[NH+]2CCCC2)O1	REAL300004368033	0	50	0.0	-72.97	386.26	9.90	-63.07
CC1=CC=C(C(CNC(=O)C2=CC=C(C(=O)[O-])C=C2Cl)[NH+]2CCCC2)O1	REAL300004368034	0	47	0.0	-71.37	391.49	9.72	-61.65
CC1=CC=C(C(CNC(=O)C2CC3(CC(C(=O)[O-])C3)C2)[NH+]2CCCC2)O1	REAL300004368035	0	54	0.0	-73.39	419.72	10.06	-63.33
COC1=CC(C(=O)[O-])=NC(C(=O)NCC(C2=CC=C(C)O2)[NH+]2CCCC2)=C1	REAL300004368036	0	50	0.0	-58.07	406.86	6.81	-51.26
CC1=CC=C(C(CNC(=O)C2=CC=C(C(=O)[O-])N2C)[NH+]2CCCC2)O1	REAL300004368037	0	48	0.0	-72.50	381.52	8.40	-64.10
CC1=CC=C(C(CNC(=O)C2(C(=O)[O-])CC=CC2)[NH+]2CCCC2)O1	REAL300004368038	0	48	0.0	-48.73	365.78	8.71	-40.02
CC1=CC=C(C(CNC(=O)C2=CC=C(CCC(=O)[O-])C=C2)[NH+]2CCCC2)O1	REAL300004368039	0	53	0.0	-71.96	422.59	10.79	-61.17
CC1=CC=C(C(CNC(=O)C2=C(C(=O)[O-])C(C)=NN2)[NH+]2CCCC2)O1	REAL300004368040	1	47	0.0	-72.09	374.56	7.03	-65.06
CC1=CC=C(C(CNC(=O)CC2(CC(=O)[O-])CC2)[NH+]2CCCC2)O1	REAL300004368041	0	50	0.0	-64.56	389.88	8.94	-55.62
CC1=CC=C(C(CNC(=O)C2CC3(C2)C(C(=O)[O-])C3(F)F)[NH+]2CCCC2)O1	REAL300004368042	0	51	0.0	-72.81	404.33	9.73	-63.08
CC1=CC=C(C(CNC(=O)C2=CSC(C(=O)[O-])=N2)[NH+]2CCCC2)O1	REAL300004368043	0	43	0.0	-57.40	368.68	6.36	-51.04
COC(C(=O)[O-])C(=O)NCC(C1=CC=C(C)O1)[NH+]1CCCC1	REAL300004368044	0	44	0.0	-47.35	346.58	6.87	-40.48
CC1=CC=C(C(CNC(=O)[C@@]2(C)C[C@H]2C(=O)[O-])[NH+]2CCCC2)O1	REAL300004368045	0	47	0.0	-73.14	374.72	8.09	-65.05
CC1=CC=C(C(CNC(=O)C2=C(C)SC(C(=O)[O-])=C2)[NH+]2CCCC2)O1	REAL300004368046	0	47	0.0	-61.89	388.11	9.04	-52.85
CC1=CC=C(C(CNC(=O)C2=C(F)C=CC(C(=O)[O-])=C2C)[NH+]2CCCC2)O1	REAL300004368047	0	50	0.0	-65.42	406.90	9.61	-55.81
CC1=CC=C(C(CNC(=O)C2=CC3=C(C(=O)[O-])C=CC=C3S2)[NH+]2CCCC2)O1	REAL300004368048	1	50	0.0	-78.77	414.18	10.49	-68.28
CC1=CC=C(C(CNC(=O)CCC2=CC=CN=C2C(=O)[O-])[NH+]2CCCC2)O1	REAL300004368049	0	52	0.0	-67.60	403.48	8.69	-58.91
CC1=CC=C(C(CNC(=O)C23CC(C(=O)[O-])(C2)CO3)[NH+]2CCCC2)O1	REAL300004368050	0	49	0.0	-63.81	379.17	6.76	-57.05
CC1=CC=C(C(CNC(=O)/C=C/C2=CC=C(C(=O)[O-])C=C2)[NH+]2CCCC2)O1	REAL300004368051	0	51	0.0	-76.69	413.53	10.40	-66.29
CC1=CC=C(C(CNC(=O)C2(C(=O)[O-])CC2C)[NH+]2CCCC2)O1	REAL300004368052	0	47	0.0	-37.80	358.99	8.31	-29.49
CC1=CC=C(C(CNC(=O)C2(C(=O)[O-])CC3(CCC3)C2)[NH+]2CCCC2)O1	REAL300004368053	0	54	0.0	-43.04	401.93	9.74	-33.30
CC1=CC=C(C(CNC(=O)C2=C(C(=O)[O-])C=NN2C)[NH+]2CCCC2)O1	REAL300004368054	0	47	0.0	-76.20	371.11	7.91	-68.29
CC1=CC=C(C(CNC(=O)C2=CC3=C(N2)C(C(=O)[O-])=CS3)[NH+]2CCCC2)O1	REAL300004368055	0	48	0.0	-63.87	404.18	8.22	-55.65
CC1=CC=C(C(CNC(=O)C2=CC3=C(C=C(C(=O)[O-])S3)N2)[NH+]2CCCC2)O1	REAL300004368056	0	48	0.0	-74.50	395.62	8.36	-66.14
CC1=CC=C(C(CNC(=O)C2=CC3=C(N2)C(C(=O)[O-])=CO3)[NH+]2CCCC2)O1	REAL300004368057	0	48	0.0	-60.16	386.80	7.37	-52.79
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CC(C)(O)C[NH+]1CCN(C(=O)CC(C)(C)CC(=O)[O-])CC1	REAL300004368626	0	49	0.0	-72.40	344.71	5.90	-66.50
CC(C)(O)C[NH+]1CCN(C(=O)C2=CC=C(C(=O)[O-])C=C2F)CC1	REAL300004368627	1	44	0.0	-76.03	337.01	6.01	-70.02
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CC(C)(O)C[NH+]1CCN(C(=O)C2CCC(C(=O)[O-])CC2)CC1	REAL300004368630	1	50	0.0	-82.03	350.19	6.24	-75.79
CC(C)(O)C[NH+]1CCN(C(=O)CC2=CC=C(C(=O)[O-])C=C2)CC1	REAL300004368631	0	47	0.0	-88.39	360.22	7.14	-81.25
CC(C)(O)C[NH+]1CCN(C(=O)CN2C=C(C(=O)[O-])N=N2)CC1	REAL300004368632	0	43	0.0	-89.75	337.40	3.06	-86.69
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CC(C)(O)C[NH+]1CCN(C(=O)C2=C(CC(=O)[O-])C3=CC=CC=C3N2)CC1	REAL300004368646	1	51	0.0	-79.26	384.25	7.36	-71.90
CC(C)(O)C[NH+]1CCN(C(=O)CC2CCCC3=CC=C(C(=O)[O-])C=C32)CC1	REAL300004368647	0	57	0.0	-73.46	414.22	9.38	-64.08
CC1=C(C(=O)N2CC[NH+](CC(C)(C)O)CC2)C=C(C(=O)[O-])O1	REAL300004368648	1	44	0.0	-66.86	335.71	5.35	-61.51
CC1=C(C(=O)[O-])OC(C(=O)N2CC[NH+](CC(C)(C)O)CC2)=C1	REAL300004368649	1	44	0.0	-58.61	336.68	5.34	-53.27
CC(C)(O)C[NH+]1CCN(C(=O)CN2C=C(C(=O)[O-])C=N2)CC1	REAL300004368650	0	44	0.0	-87.24	340.66	4.57	-82.67
CC(C)(O)C[NH+]1CCN(C(=O)C2=CC=C(C=CC(=O)[O-])O2)CC1	REAL300004368651	1	45	0.0	-67.24	352.22	6.07	-61.17
CC(C)(O)C[NH+]1CCN(C(=O)C2(C(=O)[O-])CC3(CCC3)C2)CC1	REAL300004368652	1	51	0.0	-55.70	360.78	6.71	-48.99
CC(C)(O)C[NH+]1CCN(C(=O)C2=CC=C(OCC(=O)[O-])C=C2)CC1	REAL300004368653	1	48	0.0	-77.00	364.58	6.33	-70.67
CC(C)(O)C[NH+]1CCN(C(=O)C2CC(C(=O)[O-])=NN2C2=CC=CC=C2)CC1	REAL300004368654	1	53	0.0	-90.40	397.46	6.79	-83.61
CC(C)(O)C[NH+]1CCN(C(=O)CCSCC(=O)[O-])CC1	REAL300004368655	0	44	0.0	-72.94	345.38	5.65	-67.29
CC(C)(O)C[NH+]1CCN(C(=O)C2=CC=C(C(=O)[O-])C=N2)CC1	REAL300004368656	1	43	0.0	-62.73	329.83	5.18	-57.55
CN1N=C(C(=O)[O-])C=C1C(=O)N1CC[NH+](CC(C)(C)O)CC1	REAL300004368657	1	44	0.0	-73.70	332.84	3.77	-69.93
C[C@@H]1C[C@H](C(=O)N2CC[NH+](CC(C)(C)O)CC2)O[C@H]1C(=O)[O-]	REAL300004368658	1	48	0.0	-81.28	352.76	5.77	-75.51
CC(C)(O)C[NH+]1CCN(C(=O)C(C)(C)CCC(=O)[O-])CC1	REAL300004368659	1	49	0.0	-79.05	345.62	5.47	-73.58
CC(C)(O)C[NH+]1CCN(C(=O)C2=CC=C(CC(=O)[O-])C=C2)CC1	REAL300004368660	1	47	0.0	-72.20	355.74	6.83	-65.37
CC(C)(O)C[NH+]1CCN(C(=O)C2=CC=C(C=CC(=O)[O-])C=C2)CC1	REAL300004368661	1	48	0.0	-77.52	365.49	7.37	-70.15
CC(C)(O)C[NH+]1CCN(C(=O)C=CC2=CC(C(=O)[O-])=CO2)CC1	REAL300004368662	0	45	0.0	-79.20	352.05	5.86	-73.34
CC(C)(O)C[NH+]1CCN(C(=O)C2=CC=CC=C2CCC(=O)[O-])CC1	REAL300004368663	1	50	0.0	-72.75	373.50	7.54	-65.21
CC(C)(O)C[NH+]1CCN(C(=O)COCC2=C(C(=O)[O-])N=CO2)CC1	REAL300004368664	1	47	0.0	-82.85	368.32	2.22	-80.63
CC(C)(O)C[NH+]1CCN(C(=O)C=CC2=CC=C(C(=O)[O-])O2)CC1	REAL300004368665	0	45	0.0	-70.63	353.60	6.21	-64.42
CC1=CC=C(C(=O)N2CC[NH+](CC(C)(C)O)CC2)C=C1C(=O)[O-]	REAL300004368666	1	47	0.0	-82.18	349.72	6.60	-75.58
CC(C)(O)C[NH+]1CCN(C(=O)C2=CN=CC(C(=O)[O-])=C2)CC1	REAL300004368667	1	43	0.0	-63.36	328.98	4.34	-59.02
CC1=NC=C(C(=O)[O-])C=C1C(=O)N1CC[NH+](CC(C)(C)O)CC1	REAL300004368668	1	46	0.0	-66.43	347.96	4.94	-61.49
CC(C)(O)C[NH+]1CCN(C(=O)CN2C=CC(C(=O)[O-])=N2)CC1	REAL300004368669	0	44	0.0	-100.86	341.97	4.59	-96.27
CC(C)(O)C[NH+]1CCN(C(=O)CCCN2C=CC(C(=O)[O-])=N2)CC1	REAL300004368670	0	50	0.0	-98.52	383.63	6.02	-92.50
CC(C)(O)C[NH+]1CCN(C(=O)[C@H]2CC[C@@H](CCC(=O)[O-])O2)CC1	REAL300004368671	1	51	0.0	-85.51	374.13	6.20	-79.31
CC(C)(O)C[NH+]1CCN(C(=O)CC[C@@H]2C[C@H](C(=O)[O-])CO2)CC1	REAL300004368672	0	51	0.0	-75.79	376.56	5.27	-70.52
CC1=C(C(=O)N2CC[NH+](CC(C)(C)O)CC2)OC(C(=O)[O-])=C1	REAL300004368673	1	44	0.0	-63.21	336.84	5.54	-57.67
CC(C)(O)C[NH+]1CCN(C(=O)[C@@H]2C3C=CC(CC3)[C@@H]2C(=O)[O-])CC1	REAL300004368674	1	52	0.0	-75.96	357.91	7.77	-68.19
CC(C)(O)C[NH+]1CCN(C(=O)[C@H]2CCCC[C@H]2C(=O)[O-])CC1	REAL300004368675	1	50	0.0	-70.54	343.23	6.87	-63.67
CC(C)(O)CN1CCN(C(=O)C[N@@H+]2CCCC(C(=O)[O-])C2)CC1	REAL300004368676	0	52	0.0	-47.46	378.32	4.89	-42.57
CC(C)(O)CN1CCN(C(=O)C[N@H+]2CCCC(C(=O)[O-])C2)CC1	REAL300004368676	1	52	0.0	-46.32	371.70	5.13	-41.19
CC(C)(O)C[NH+]1CCN(C(=O)C2(C(=O)[O-])CC2C2=CC=CC=C2)CC1	REAL300004368677	1	51	0.0	-57.56	375.49	7.96	-49.60
CC(C)(O)C[NH+]1CCN(C(=O)C2=C(CC(=O)[O-])C3=CC=CC=C3N2)CC1	REAL300004368678	1	51	0.0	-79.26	384.25	7.36	-71.90
CC(C)(O)C[NH+]1CCN(C(=O)CN2C=C(C(=O)[O-])C3=CC=CC=C32)CC1	REAL300004368679	0	51	0.0	-99.71	391.97	8.55	-91.16
CC(C)(O)C[NH+]1CCN(C(=O)C2CC3(CC3C(=O)[O-])C2)CC1	REAL300004368680	1	48	0.0	-82.50	358.33	6.80	-75.70
CC(C)[C@@]1(C(=O)[O-])C[C@@H]1C(=O)N1CC[NH+](CC(C)(C)O)CC1	REAL300004368681	1	50	0.0	-85.75	362.28	7.45	-78.30
CC1=CC=C(C(=O)[O-])C=C1C(=O)N1CC[NH+](CC(C)(C)O)CC1	REAL300004368682	1	47	0.0	-68.66	352.66	6.75	-61.91
CC(C)(O)C[NH+]1CCN(C(=O)C2=C(C(=O)[O-])SC=C2)CC1	REAL300004368683	1	41	0.0	-75.05	323.22	6.10	-68.95
CC1=C(C(=O)[O-])C=NC=C1C(=O)N1CC[NH+](CC(C)(C)O)CC1	REAL300004368684	1	46	0.0	-72.71	342.19	4.73	-67.98
CC1=CC(C(=O)[O-])=CC=C1C(=O)N1CC[NH+](CC(C)(C)O)CC1	REAL300004368685	1	47	0.0	-75.80	352.65	6.75	-69.05
CC(C)(O)C[NH+]1CCN(C(=O)C2=CC=C(C(=O)[O-])C=C2Cl)CC1	REAL300004368686	1	44	0.0	-74.46	345.54	6.47	-67.99
CC(C)(O)C[NH+]1CCN(C(=O)C2CC3(CC(C(=O)[O-])C3)C2)CC1	REAL300004368687	1	51	0.0	-78.89	375.37	7.24	-71.65
COC1=CC(C(=O)[O-])=NC(C(=O)N2CC[NH+](CC(C)(C)O)CC2)=C1	REAL300004368688	1	47	0.0	-56.59	360.32	4.48	-52.11
CN1C(C(=O)[O-])=CC=C1C(=O)N1CC[NH+](CC(C)(C)O)CC1	REAL300004368689	1	45	0.0	-77.73	333.72	5.31	-72.42
CC(C)(O)C[NH+]1CCN(C(=O)C2=CC=C(CCC(=O)[O-])C=C2)CC1	REAL300004368690	1	50	0.0	-76.22	377.14	7.63	-68.59
CC1=NNC(C(=O)N2CC[NH+](CC(C)(C)O)CC2)=C1C(=O)[O-]	REAL300004368691	1	44	0.0	-79.79	329.28	4.27	-75.52
CC(C)(O)C[NH+]1CCN(C(=O)C2CC3(C2)C(C(=O)[O-])C3(F)F)CC1	REAL300004368692	1	48	0.0	-81.90	368.54	6.89	-75.01
CC(C)(O)C[NH+]1CCN(C(=O)C2=CSC(C(=O)[O-])=N2)CC1	REAL300004368693	1	40	0.0	-51.41	321.94	4.08	-47.33
CC1=C(C(=O)N2CC[NH+](CC(C)(C)O)CC2)C=C(C(=O)[O-])S1	REAL300004368694	1	44	0.0	-65.63	340.61	5.84	-59.79
COC1=CC(C(=O)[O-])=C(Cl)C(C(=O)N2CC[NH+](CC(C)(C)O)CC2)=C1	REAL300004368696	1	48	0.0	-73.62	376.62	5.82	-67.80
CC1=C(C(=O)[O-])C=CC(F)=C1C(=O)N1CC[NH+](CC(C)(C)O)CC1	REAL300004368697	1	47	0.0	-68.19	364.39	6.81	-61.38
CC(C)(O)C[NH+]1CCN(C(=O)C2=CC3=C(C(=O)[O-])C=CC=C3S2)CC1	REAL300004368698	1	47	0.0	-86.20	367.49	7.31	-78.89
CC(C)(O)C[NH+]1CCN(C(=O)CCC2=CC=CN=C2C(=O)[O-])CC1	REAL300004368699	0	49	0.0	-77.95	369.16	5.92	-72.03
CC(C)(O)C[NH+]1CCN(C(=O)C23CC(C(=O)[O-])(C2)CO3)CC1	REAL300004368700	1	46	0.0	-69.78	343.94	4.26	-65.52
CC(C)(O)C[NH+]1CCN(C(=O)/C=C/C2=CC=C(C(=O)[O-])C=C2)CC1	REAL300004368701	0	48	0.0	-81.36	368.95	7.63	-73.73
CC(C)(O)C[NH+]1CCN(C(=O)C2(C(=O)[O-])CC3(CCC3)C2)CC1	REAL300004368702	1	51	0.0	-55.70	360.78	6.71	-48.99
CN1N=CC(C(=O)[O-])=C1C(=O)N1CC[NH+](CC(C)(C)O)CC1	REAL300004368703	1	44	0.0	-72.73	341.07	3.84	-68.89
CC(C)(O)C[NH+]1CCN(C(=O)C2=CC3=C(N2)C(C(=O)[O-])=CS3)CC1	REAL300004368704	1	45	0.0	-63.15	356.93	5.68	-57.47
CC(C)(O)C[NH+]1CCN(C(=O)C2=CC3=C(C=C(C(=O)[O-])S3)N2)CC1	REAL300004368705	1	45	0.0	-78.68	356.63	5.76	-72.92
CC(C)(O)C[NH+]1CCN(C(=O)C2=CC3=C(N2)C(C(=O)[O-])=CO3)CC1	REAL300004368706	1	45	0.0	-68.43	349.35	4.76	-63.67
CC1=C(C(=O)[O-])C=CC=C1C(=O)N1CC[NH+](CC(C)(C)O)CC1	REAL300004368707	1	47	0.0	-76.36	349.61	6.67	-69.69
CC(C)(O)C[NH+]1CCN(C(=O)C=CC2=CC=C(C(=O)[O-])N=C2)CC1	REAL300004368708	0	47	0.0	-83.41	363.31	5.84	-77.57
CC(C)(O)C[NH+]1CCN(C(=O)C2=CC(C(=O)[O-])=CS2)CC1	REAL300004368709	1	41	0.0	-84.25	323.68	4.97	-79.28
CC(C)(O)C[NH+]1CCN(C(=O)[C@@H]2[C@H]3CC[C@H](O3)[C@@H]2C(=O)[O-])CC1	REAL300004368710	1	49	0.0	-69.67	353.51	4.62	-65.05
CC(C)(O)C[NH+]1CCN(C(=O)C2=CC=CC3=C(C(=O)[O-])C=CC=C23)CC1	REAL300004368711	0	50	0.0	-78.92	375.10	8.22	-70.70
CC(C)[C@]1(C(=O)N2CC[NH+](CC(C)(C)O)CC2)C[C@H]1C(=O)[O-]	REAL300004368712	1	50	0.0	-58.16	357.57	6.02	-52.14
CC1=CC(C(=O)[O-])=CC=C1CC(=O)N1CC[NH+](CC(C)(C)O)CC1	REAL300004368713	0	50	0.0	-90.37	375.77	7.60	-82.77
CC(C)(O)C[NH+]1CCN(C(=O)CC2=CC(C(=O)[O-])=CS2)CC1	REAL300004368714	0	44	0.0	-83.07	351.77	6.27	-76.80
CC(C)(O)C[NH+]1CCN(C(=O)CC2=CC=C(C(=O)[O-])C(F)=C2)CC1	REAL300004368715	0	47	0.0	-91.72	364.77	7.17	-84.55
CC(C)(O)C[NH+]1CCN(C(=O)C2=C3CCCCC3=C(C(=O)[O-])S2)CC1	REAL300004368716	1	51	0.0	-69.74	380.80	7.55	-62.19
CC(C)(O)C[NH+]1CCN(C(=O)C23CCC(C(=O)[O-])(CC2)CC3)CC1	REAL300004368717	1	54	0.0	-79.09	369.92	6.75	-72.34
CCS(=O)(=O)NCCNC(=O)C[N@@H+]1CCCC(C(=O)[O-])C1	REAL300004368785	0	44	0.0	-58.68	356.15	1.43	-57.25
CCS(=O)(=O)NCCNC(=O)C[N@H+]1CCCC(C(=O)[O-])C1	REAL300004368785	1	44	0.0	-59.75	356.80	1.45	-58.30
C[NH+](C)C1CCCN(C(=O)C2=CC=CC(OCC(=O)[O-])=C2)C1	REAL300004368827	0	44	0.0	-67.78	337.14	8.26	-59.52
C[NH+](C)C1CCCN(C(=O)C2CCCN2S(=O)(=O)C2=CC=C(C(=O)[O-])O2)C1	REAL300004368828	0	52	0.0	-68.74	408.96	6.65	-62.09
C[NH+](C)C1CCCN(C(=O)C2=CC=CC=C2SCC2=C(C(=O)[O-])C=CO2)C1	REAL300004368829	0	51	0.0	-76.53	402.40	10.94	-65.59
CC(SC1=CC=CC=C1C(=O)N1CCCC([NH+](C)C)C1)C(=O)[O-]	REAL300004368830	0	47	0.0	-75.64	356.68	9.64	-66.00
CCOC1=CC(C(=O)N2CCCC([NH+](C)C)C2)=CC=C1OCC(=O)[O-]	REAL300004368831	0	51	0.0	-78.77	387.20	8.89	-69.88
C[NH+](C)C1CCCN(C(=O)CCC2=CC=C(C(=O)[O-])C=C2)C1	REAL300004368832	0	46	0.0	-77.28	352.27	9.82	-67.46
C[NH+](C)C1CCCN(C(=O)C=CC2=CC=C(C(=O)[O-])C=C2)C1	REAL300004368833	0	44	0.0	-77.06	339.58	9.48	-67.58
C[NH+](C)C1CCCN(C(=O)CNS(=O)(=O)C2=CC=C(C(=O)[O-])C=C2)C1	REAL300004368834	0	48	0.0	-74.90	384.89	4.64	-70.26
C[NH+](C)C1CCCN(C(=O)C2=CC(C(=O)[O-])=CC([N+](=O)[O-])=C2)C1	REAL300004368835	0	42	0.0	-71.06	334.82	8.66	-62.40
CC1=NN(C2=CC=C(C(=O)N3CCCC([NH+](C)C)C3)C=C2)C(C)=C1CCC(=O)[O-]	REAL300004368836	0	59	0.0	-76.64	446.41	11.64	-65.00
C[NH+](C)C1CCCN(C(=O)C2=CC(C(=O)[O-])=CC([N+](=O)[O-])=C2)C1	REAL300004368837	0	42	0.0	-71.06	334.82	8.66	-62.40
CC1=C(C(=O)[O-])C=NN1C1=CC=C(C(=O)N2CCCC([NH+](C)C)C2)C=C1	REAL300004368838	0	50	0.0	-78.47	379.83	9.50	-68.97
C[NH+](C)C1CCCN(C(=O)C2=CC(C(=O)[O-])=NN2C2=CC=CC=C2)C1	REAL300004368839	0	47	0.0	-79.30	362.35	8.96	-70.34
C[NH+](C)C1CCCN(C(=O)CCC2=CC=CC=C2C(=O)[O-])C1	REAL300004368840	0	46	0.0	-70.96	343.66	9.55	-61.41
CC1=CC(C(=O)N2CCCC([NH+](C)C)C2)=CC(C)=C1OCC(=O)[O-]	REAL300004368841	0	50	0.0	-75.42	381.18	9.77	-65.65
C[NH+](C)C1CCCN(C(=O)C2=CC(Br)=CC(C(=O)[O-])=C2)C1	REAL300004368842	0	40	0.0	-72.39	327.96	8.60	-63.79
C[NH+](C)C1CCCN(C(=O)C2=CC=CC=C2C2=CC=CC=C2C(=O)[O-])C1	REAL300004368843	0	50	0.0	-74.63	369.04	11.87	-62.76
C[NH+](C)C1CCCN(C(=O)C23CCC(C(=O)[O-])(CC2)CC3)C1	REAL300004368844	0	50	0.0	-75.56	340.26	8.59	-66.97
C[NH+](C)C1CCCN(C(=O)C2=CC=NC3=C(C(=O)[O-])C=NN32)C1	REAL300004368845	0	42	0.0	-89.40	334.44	6.98	-82.42
C[NH+](C)C1CCCN(C(=O)C2=C(CC(=O)[O-])C3=CC=CC=C3N2)C1	REAL300004368846	0	47	0.0	-72.86	357.83	9.15	-63.71
C[NH+](C)C1CCCN(C(=O)CC2CCCC3=CC=C(C(=O)[O-])C=C32)C1	REAL300004368847	0	53	0.0	-73.54	385.00	11.23	-62.31
C[NH+](C)C1CCCN(C(=O)C2=CC=C(OCC(=O)[O-])C=C2)C1	REAL300004368848	0	44	0.0	-72.82	337.65	8.28	-64.54
C[NH+](C)C1CCCN(C(=O)C2CC(C(=O)[O-])=NN2C2=CC=CC=C2)C1	REAL300004368849	0	49	0.0	-80.00	373.50	8.82	-71.18
C[NH+](C)C1CCCN(C(=O)C2=CC=C(C=CC(=O)[O-])C=C2)C1	REAL300004368850	0	44	0.0	-75.21	338.75	9.27	-65.94
C[NH+](C)C1CCCN(C(=O)C2=CC=CC=C2CCC(=O)[O-])C1	REAL300004368851	0	46	0.0	-67.07	345.28	9.42	-57.65
C[NH+](C)C1CCCN(C(=O)COCC2=C(C(=O)[O-])N=CO2)C1	REAL300004368852	0	43	0.0	-81.87	338.98	4.10	-77.77
C[NH+](C)C1CCCN(C(=O)CCCN2C=CC(C(=O)[O-])=N2)C1	REAL300004368853	0	46	0.0	-89.00	355.88	7.87	-81.13
C[NH+](C)C1CCCN(C(=O)[C@@H]2C3C=CC(CC3)[C@@H]2C(=O)[O-])C1	REAL300004368854	0	48	0.0	-63.23	328.99	9.78	-53.45
C[NH+](C)C1CCCN(C(=O)C2(C(=O)[O-])CC2C2=CC=CC=C2)C1	REAL300004368855	0	47	0.0	-55.99	348.41	9.85	-46.14
C[NH+](C)C1CCCN(C(=O)C2=C(CC(=O)[O-])C3=CC=CC=C3N2)C1	REAL300004368856	0	47	0.0	-72.86	357.83	9.15	-63.71
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C[NH+](C)C1CCCN(C(=O)C2=CC=C(CCC(=O)[O-])C=C2)C1	REAL300004368860	0	46	0.0	-71.61	350.20	9.58	-62.03
C[NH+](C)C1CCCN(C(=O)C2CC3(C2)C(C(=O)[O-])C3(F)F)C1	REAL300004368861	0	44	0.0	-65.59	339.85	8.80	-56.79
C[NH+](C)C1CCCN(C(=O)C2=CC3=C(SC(C(=O)[O-])=C3)S2)C1	REAL300004368862	0	40	0.0	-76.31	333.48	8.49	-67.82
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C[NH+](C)C1CCCN(C(=O)C2=CC3=C(C(=O)[O-])C=CC=C3S2)C1	REAL300004368865	0	43	0.0	-81.30	338.74	9.21	-72.09
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C[NH+](C)C1CCCN(C(=O)C2=CC3=C(N2)C(C(=O)[O-])=CS3)C1	REAL300004368868	0	41	0.0	-68.02	328.24	7.50	-60.52
C[NH+](C)C1CCCN(C(=O)C2=CC3=C(C=C(C(=O)[O-])S3)N2)C1	REAL300004368869	0	41	0.0	-76.08	328.46	7.64	-68.44
C[NH+](C)C1CCCN(C(=O)C2=CC3=C(N2)C(C(=O)[O-])=CO3)C1	REAL300004368870	0	41	0.0	-69.13	319.61	6.67	-62.46
C[NH+](C)C1CCCN(C(=O)C=CC2=CC=C(C(=O)[O-])N=C2)C1	REAL300004368871	0	43	0.0	-78.52	335.42	7.71	-70.81
C[NH+](C)C1CCCN(C(=O)C2=CC=CC3=C(C(=O)[O-])C=CC=C23)C1	REAL300004368872	0	46	0.0	-78.27	346.18	10.07	-68.20
CC1=CC(C(=O)[O-])=CC=C1CC(=O)N1CCCC([NH+](C)C)C1	REAL300004368873	0	46	0.0	-83.27	347.55	9.47	-73.80
C[NH+](C)C1CCCN(C(=O)CC2=CC=C(C(=O)[O-])C(F)=C2)C1	REAL300004368874	0	43	0.0	-84.53	335.38	9.02	-75.51
C[NH+](C)C1CCCN(C(=O)C2=C3CCCCC3=C(C(=O)[O-])S2)C1	REAL300004368875	0	47	0.0	-72.16	355.79	9.54	-62.62
C[NH+](C)C1CCCN(C(=O)C23CCC(C(=O)[O-])(CC2)CC3)C1	REAL300004368876	0	50	0.0	-75.56	340.26	8.59	-66.97
CN(C(=O)C1=CC=CC(OCC(=O)[O-])=C1)C1CCC[N@H+](C)C1	REAL300004368877	0	44	0.0	-82.37	336.74	8.36	-74.01
CN(C(=O)C1=CC=CC(OCC(=O)[O-])=C1)C1CCC[N@@H+](C)C1	REAL300004368877	1	44	0.0	-79.59	336.75	8.37	-71.22
CN(C(=O)C1CCCN1S(=O)(=O)C1=CC=C(C(=O)[O-])O1)C1CCC[N@H+](C)C1	REAL300004368878	0	52	0.0	-46.38	392.62	7.42	-38.96
CN(C(=O)C1CCCN1S(=O)(=O)C1=CC=C(C(=O)[O-])O1)C1CCC[N@@H+](C)C1	REAL300004368878	1	52	0.0	-86.85	395.26	7.19	-79.66
CN(C(=O)C1=CC=CC=C1SCC1=C(C(=O)[O-])C=CO1)C1CCC[N@H+](C)C1	REAL300004368879	0	51	0.0	-89.81	389.01	11.08	-78.73
CN(C(=O)C1=CC=CC=C1SCC1=C(C(=O)[O-])C=CO1)C1CCC[N@@H+](C)C1	REAL300004368879	1	51	0.0	-90.85	396.00	11.59	-79.26
CC(SC1=CC=CC=C1C(=O)N(C)C1CCC[N@H+](C)C1)C(=O)[O-]	REAL300004368880	0	47	0.0	-87.24	345.31	9.79	-77.45
CC(SC1=CC=CC=C1C(=O)N(C)C1CCC[N@@H+](C)C1)C(=O)[O-]	REAL300004368880	1	47	0.0	-84.52	345.14	9.90	-74.62
CCOC1=CC(C(=O)N(C)C2CCC[N@H+](C)C2)=CC=C1OCC(=O)[O-]	REAL300004368881	0	51	0.0	-82.85	374.53	8.98	-73.87
CCOC1=CC(C(=O)N(C)C2CCC[N@@H+](C)C2)=CC=C1OCC(=O)[O-]	REAL300004368881	1	51	0.0	-79.96	387.76	9.05	-70.91
CN(C(=O)CCC1=CC=C(C(=O)[O-])C=C1)C1CCC[N@H+](C)C1	REAL300004368882	0	46	0.0	-73.41	344.56	10.08	-63.33
CN(C(=O)CCC1=CC=C(C(=O)[O-])C=C1)C1CCC[N@@H+](C)C1	REAL300004368882	1	46	0.0	-80.37	344.72	10.41	-69.96
CN(C(=O)C=CC1=CC=C(C(=O)[O-])C=C1)C1CCC[N@H+](C)C1	REAL300004368883	0	44	0.0	-81.40	332.76	10.14	-71.26
CN(C(=O)C=CC1=CC=C(C(=O)[O-])C=C1)C1CCC[N@@H+](C)C1	REAL300004368883	1	44	0.0	-77.61	343.35	9.67	-67.94
CN(C(=O)CNS(=O)(=O)C1=CC=C(C(=O)[O-])C=C1)C1CCC[N@H+](C)C1	REAL300004368884	0	48	0.0	-75.10	388.38	4.83	-70.27
CN(C(=O)CNS(=O)(=O)C1=CC=C(C(=O)[O-])C=C1)C1CCC[N@@H+](C)C1	REAL300004368884	1	48	0.0	-79.36	377.38	5.26	-74.10
CN(C(=O)C1=CC(C(=O)[O-])=CC([N+](=O)[O-])=C1)C1CCC[N@H+](C)C1	REAL300004368885	0	42	0.0	-74.73	336.27	8.81	-65.92
CN(C(=O)C1=CC(C(=O)[O-])=CC([N+](=O)[O-])=C1)C1CCC[N@@H+](C)C1	REAL300004368885	1	42	0.0	-74.98	335.87	8.79	-66.19
CC1=NN(C2=CC=C(C(=O)N(C)C3CCC[N@H+](C)C3)C=C2)C(C)=C1CCC(=O)[O-]	REAL300004368886	0	59	0.0	-80.38	431.84	11.49	-68.89
CC1=NN(C2=CC=C(C(=O)N(C)C3CCC[N@@H+](C)C3)C=C2)C(C)=C1CCC(=O)[O-]	REAL300004368886	1	59	0.0	-74.31	435.22	11.82	-62.49
CN(C(=O)C1=CC(C(=O)[O-])=CC([N+](=O)[O-])=C1)C1CCC[N@H+](C)C1	REAL300004368887	0	42	0.0	-74.73	336.27	8.81	-65.92
CN(C(=O)C1=CC(C(=O)[O-])=CC([N+](=O)[O-])=C1)C1CCC[N@@H+](C)C1	REAL300004368887	1	42	0.0	-74.98	335.87	8.79	-66.19
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CN(C(=O)C1=CC(C(=O)[O-])=NN1C1=CC=CC=C1)C1CCC[N@H+](C)C1	REAL300004368889	0	47	0.0	-77.30	362.56	9.20	-68.10
CN(C(=O)C1=CC(C(=O)[O-])=NN1C1=CC=CC=C1)C1CCC[N@@H+](C)C1	REAL300004368889	1	47	0.0	-76.93	351.68	9.64	-67.29
CN(C(=O)CCC1=CC=CC=C1C(=O)[O-])C1CCC[N@H+](C)C1	REAL300004368890	0	46	0.0	-51.36	335.65	9.81	-41.55
CN(C(=O)CCC1=CC=CC=C1C(=O)[O-])C1CCC[N@@H+](C)C1	REAL300004368890	1	46	0.0	-67.22	335.58	9.83	-57.39
CC1=CC(C(=O)N(C)C2CCC[N@H+](C)C2)=CC(C)=C1OCC(=O)[O-]	REAL300004368891	0	50	0.0	-72.34	368.50	9.94	-62.40
CC1=CC(C(=O)N(C)C2CCC[N@@H+](C)C2)=CC(C)=C1OCC(=O)[O-]	REAL300004368891	1	50	0.0	-78.42	367.52	9.78	-68.64
CN(C(=O)C1=CC(Br)=CC(C(=O)[O-])=C1)C1CCC[N@H+](C)C1	REAL300004368892	0	40	0.0	-76.49	329.40	8.74	-67.75
CN(C(=O)C1=CC(Br)=CC(C(=O)[O-])=C1)C1CCC[N@@H+](C)C1	REAL300004368892	1	40	0.0	-76.69	329.00	8.71	-67.98
CN(C(=O)C1=CC=CC=C1C1=CC=CC=C1C(=O)[O-])C1CCC[N@H+](C)C1	REAL300004368893	0	50	0.0	-65.60	362.56	11.61	-53.99
CN(C(=O)C1=CC=CC=C1C1=CC=CC=C1C(=O)[O-])C1CCC[N@@H+](C)C1	REAL300004368893	1	50	0.0	-51.16	374.09	11.23	-39.93
CN(C(=O)C12CCC(C(=O)[O-])(CC1)CC2)C1CCC[N@H+](C)C1	REAL300004368894	0	50	0.0	-75.02	341.95	8.67	-66.35
CN(C(=O)C12CCC(C(=O)[O-])(CC1)CC2)C1CCC[N@@H+](C)C1	REAL300004368894	1	50	0.0	-75.22	342.12	8.67	-66.55
CN(C(=O)C1=CC=NC2=C(C(=O)[O-])C=NN21)C1CCC[N@H+](C)C1	REAL300004368895	0	42	0.0	-80.00	316.99	8.44	-71.56
CN(C(=O)C1=CC=NC2=C(C(=O)[O-])C=NN21)C1CCC[N@@H+](C)C1	REAL300004368895	1	42	0.0	-78.57	308.36	8.08	-70.49
CN(C(=O)C1=C(CC(=O)[O-])C2=CC=CC=C2N1)C1CCC[N@H+](C)C1	REAL300004368896	0	47	0.0	-83.76	344.91	9.48	-74.28
CN(C(=O)C1=C(CC(=O)[O-])C2=CC=CC=C2N1)C1CCC[N@@H+](C)C1	REAL300004368896	1	47	0.0	-82.22	344.73	9.52	-72.70
CN(C(=O)CC1CCCC2=CC=C(C(=O)[O-])C=C21)C1CCC[N@H+](C)C1	REAL300004368897	0	53	0.0	-70.91	388.36	11.39	-59.52
CN(C(=O)CC1CCCC2=CC=C(C(=O)[O-])C=C21)C1CCC[N@@H+](C)C1	REAL300004368897	1	53	0.0	-74.69	388.73	11.38	-63.31
CN(C(=O)C1=CC=C(OCC(=O)[O-])C=C1)C1CCC[N@H+](C)C1	REAL300004368898	0	44	0.0	-69.37	326.71	8.50	-60.87
CN(C(=O)C1=CC=C(OCC(=O)[O-])C=C1)C1CCC[N@@H+](C)C1	REAL300004368898	1	44	0.0	-74.73	337.99	8.40	-66.33
CN(C(=O)C1CC(C(=O)[O-])=NN1C1=CC=CC=C1)C1CCC[N@H+](C)C1	REAL300004368899	0	49	0.0	-85.54	376.75	8.97	-76.57
CN(C(=O)C1CC(C(=O)[O-])=NN1C1=CC=CC=C1)C1CCC[N@@H+](C)C1	REAL300004368899	1	49	0.0	-85.64	366.46	9.48	-76.16
CN(C(=O)C1=CC=C(C=CC(=O)[O-])C=C1)C1CCC[N@H+](C)C1	REAL300004368900	0	44	0.0	-78.47	324.06	9.11	-69.36
CN(C(=O)C1=CC=C(C=CC(=O)[O-])C=C1)C1CCC[N@@H+](C)C1	REAL300004368900	1	44	0.0	-74.89	328.42	9.49	-65.40
CN(C(=O)C1=CC=CC=C1CCC(=O)[O-])C1CCC[N@H+](C)C1	REAL300004368901	0	46	0.0	-80.74	338.49	10.09	-70.65
CN(C(=O)C1=CC=CC=C1CCC(=O)[O-])C1CCC[N@@H+](C)C1	REAL300004368901	1	46	0.0	-83.10	335.11	10.04	-73.06
CN(C(=O)COCC1=C(C(=O)[O-])N=CO1)C1CCC[N@H+](C)C1	REAL300004368902	0	43	0.0	-83.85	342.45	4.23	-79.62
CN(C(=O)COCC1=C(C(=O)[O-])N=CO1)C1CCC[N@@H+](C)C1	REAL300004368902	1	43	0.0	-80.37	342.45	4.25	-76.12
CN(C(=O)CCCN1C=CC(C(=O)[O-])=N1)C1CCC[N@H+](C)C1	REAL300004368903	0	46	0.0	-87.06	348.17	8.13	-78.93
CN(C(=O)CCCN1C=CC(C(=O)[O-])=N1)C1CCC[N@@H+](C)C1	REAL300004368903	1	46	0.0	-98.11	348.37	8.46	-89.65
CN(C(=O)[C@@H]1C2C=CC(CC2)[C@@H]1C(=O)[O-])C1CCC[N@H+](C)C1	REAL300004368904	0	48	0.0	-53.38	339.64	9.77	-43.61
CN(C(=O)[C@@H]1C2C=CC(CC2)[C@@H]1C(=O)[O-])C1CCC[N@@H+](C)C1	REAL300004368904	1	48	0.0	-65.71	339.93	9.55	-56.16
CN(C(=O)C1(C(=O)[O-])CC1C1=CC=CC=C1)C1CCC[N@H+](C)C1	REAL300004368905	0	47	0.0	-72.92	354.33	9.96	-62.96
CN(C(=O)C1(C(=O)[O-])CC1C1=CC=CC=C1)C1CCC[N@@H+](C)C1	REAL300004368905	1	47	0.0	-49.58	335.43	9.93	-39.65
CN(C(=O)C1=C(CC(=O)[O-])C2=CC=CC=C2N1)C1CCC[N@H+](C)C1	REAL300004368906	0	47	0.0	-83.76	344.91	9.48	-74.28
CN(C(=O)C1=C(CC(=O)[O-])C2=CC=CC=C2N1)C1CCC[N@@H+](C)C1	REAL300004368906	1	47	0.0	-82.22	344.73	9.52	-72.70
CN(C(=O)CN1C=C(C(=O)[O-])C2=CC=CC=C21)C1CCC[N@H+](C)C1	REAL300004368907	0	47	0.0	-90.01	367.69	10.58	-79.43
CN(C(=O)CN1C=C(C(=O)[O-])C2=CC=CC=C21)C1CCC[N@@H+](C)C1	REAL300004368907	1	47	0.0	-93.57	367.69	10.58	-82.99
CN(C(=O)C1=CC=C(C(=O)[O-])C=C1Cl)C1CCC[N@H+](C)C1	REAL300004368908	0	40	0.0	-76.69	305.22	8.55	-68.14
CN(C(=O)C1=CC=C(C(=O)[O-])C=C1Cl)C1CCC[N@@H+](C)C1	REAL300004368908	1	40	0.0	-76.83	304.52	8.37	-68.46
COC1=CC(C(=O)[O-])=NC(C(=O)N(C)C2CCC[N@H+](C)C2)=C1	REAL300004368909	0	43	0.0	-60.09	334.67	6.67	-53.42
COC1=CC(C(=O)[O-])=NC(C(=O)N(C)C2CCC[N@@H+](C)C2)=C1	REAL300004368909	1	43	0.0	-53.25	323.04	6.77	-46.48
CN(C(=O)C1=CC=C(CCC(=O)[O-])C=C1)C1CCC[N@H+](C)C1	REAL300004368910	0	46	0.0	-76.28	335.57	9.41	-66.87
CN(C(=O)C1=CC=C(CCC(=O)[O-])C=C1)C1CCC[N@@H+](C)C1	REAL300004368910	1	46	0.0	-73.21	351.66	9.72	-63.49
CN(C(=O)C1CC2(C1)C(C(=O)[O-])C2(F)F)C1CCC[N@H+](C)C1	REAL300004368911	0	44	0.0	-71.27	342.18	8.91	-62.36
CN(C(=O)C1CC2(C1)C(C(=O)[O-])C2(F)F)C1CCC[N@@H+](C)C1	REAL300004368911	1	44	0.0	-68.29	327.60	9.28	-59.01
CN(C(=O)C1=CC2=C(SC(C(=O)[O-])=C2)S1)C1CCC[N@H+](C)C1	REAL300004368912	0	40	0.0	-74.15	323.39	8.66	-65.49
CN(C(=O)C1=CC2=C(SC(C(=O)[O-])=C2)S1)C1CCC[N@@H+](C)C1	REAL300004368912	1	40	0.0	-73.57	323.60	8.67	-64.90
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CN(C(=O)CCC1=CC=CN=C1C(=O)[O-])C1CCC[N@@H+](C)C1	REAL300004368916	1	45	0.0	-79.98	333.32	8.44	-71.54
CN(C(=O)/C=C/C1=CC=C(C(=O)[O-])C=C1)C1CCC[N@H+](C)C1	REAL300004368917	0	44	0.0	-81.42	332.76	10.14	-71.28
CN(C(=O)/C=C/C1=CC=C(C(=O)[O-])C=C1)C1CCC[N@@H+](C)C1	REAL300004368917	1	44	0.0	-77.96	343.36	9.67	-68.29
CN(C(=O)C1=CC2=C(N1)C(C(=O)[O-])=CS2)C1CCC[N@H+](C)C1	REAL300004368918	0	41	0.0	-62.90	317.79	7.80	-55.10
CN(C(=O)C1=CC2=C(N1)C(C(=O)[O-])=CS2)C1CCC[N@@H+](C)C1	REAL300004368918	1	41	0.0	-64.96	319.43	8.25	-56.71
CN(C(=O)C1=CC2=C(C=C(C(=O)[O-])S2)N1)C1CCC[N@H+](C)C1	REAL300004368919	0	41	0.0	-76.92	317.98	7.93	-68.99
CN(C(=O)C1=CC2=C(C=C(C(=O)[O-])S2)N1)C1CCC[N@@H+](C)C1	REAL300004368919	1	41	0.0	-76.70	318.03	7.94	-68.76
CN(C(=O)C1=CC2=C(N1)C(C(=O)[O-])=CO2)C1CCC[N@H+](C)C1	REAL300004368920	0	41	0.0	-68.95	321.66	6.90	-62.05
CN(C(=O)C1=CC2=C(N1)C(C(=O)[O-])=CO2)C1CCC[N@@H+](C)C1	REAL300004368920	1	41	0.0	-67.48	310.75	7.37	-60.11
CN(C(=O)C=CC1=CC=C(C(=O)[O-])N=C1)C1CCC[N@H+](C)C1	REAL300004368921	0	43	0.0	-79.01	339.12	7.89	-71.12
CN(C(=O)C=CC1=CC=C(C(=O)[O-])N=C1)C1CCC[N@@H+](C)C1	REAL300004368921	1	43	0.0	-73.68	328.02	7.99	-65.69
CN(C(=O)C1=CC=CC2=C(C(=O)[O-])C=CC=C12)C1CCC[N@H+](C)C1	REAL300004368922	0	46	0.0	-80.61	347.03	10.20	-70.41
CN(C(=O)C1=CC=CC2=C(C(=O)[O-])C=CC=C12)C1CCC[N@@H+](C)C1	REAL300004368922	1	46	0.0	-83.24	335.91	10.61	-72.63
CC1=CC(C(=O)[O-])=CC=C1CC(=O)N(C)C1CCC[N@H+](C)C1	REAL300004368923	0	46	0.0	-84.86	351.44	9.68	-75.18
CC1=CC(C(=O)[O-])=CC=C1CC(=O)N(C)C1CCC[N@@H+](C)C1	REAL300004368923	1	46	0.0	-79.68	339.88	9.76	-69.92
CN(C(=O)CC1=CC=C(C(=O)[O-])C(F)=C1)C1CCC[N@H+](C)C1	REAL300004368924	0	43	0.0	-86.19	338.88	9.20	-76.99
CN(C(=O)CC1=CC=C(C(=O)[O-])C(F)=C1)C1CCC[N@@H+](C)C1	REAL300004368924	1	43	0.0	-92.44	327.87	9.63	-82.81
CN(C(=O)C1=C2CCCCC2=C(C(=O)[O-])S1)C1CCC[N@H+](C)C1	REAL300004368925	0	47	0.0	-71.99	354.13	9.54	-62.45
CN(C(=O)C1=C2CCCCC2=C(C(=O)[O-])S1)C1CCC[N@@H+](C)C1	REAL300004368925	1	47	0.0	-64.73	343.44	9.67	-55.06
CN(C(=O)C12CCC(C(=O)[O-])(CC1)CC2)C1CCC[N@H+](C)C1	REAL300004368926	0	50	0.0	-75.02	341.95	8.67	-66.35
CN(C(=O)C12CCC(C(=O)[O-])(CC1)CC2)C1CCC[N@@H+](C)C1	REAL300004368926	1	50	0.0	-75.22	342.12	8.67	-66.55
O=C([O-])C1CCC[N@H+](CC(=O)N2CCC(N3N=NC4=C3CCCC4)CC2)C1	REAL300004369005	0	56	0.0	-53.65	405.05	8.93	-44.72
O=C([O-])C1CCC[N@@H+](CC(=O)N2CCC(N3N=NC4=C3CCCC4)CC2)C1	REAL300004369005	1	56	0.0	-57.74	412.57	9.41	-48.33
O=C([O-])C1CCC[N@H+](CC(=O)NC(CC2CCCCC2)C2=CC=CC=C2)C1	REAL300004369169	0	59	0.0	-45.34	428.96	12.17	-33.17
O=C([O-])C1CCC[N@@H+](CC(=O)NC(CC2CCCCC2)C2=CC=CC=C2)C1	REAL300004369169	1	59	0.0	-48.49	436.51	12.62	-35.87
C[C@H](O)C[NH+]1CCN(C(=O)C2=CC=CC(OCC(=O)[O-])=C2)CC1	REAL300004369206	1	45	0.0	-80.17	349.83	5.28	-74.89
CC(SC1=CC=CC=C1C(=O)N1CC[NH+](C[C@H](C)O)CC1)C(=O)[O-]	REAL300004369207	1	48	0.0	-76.68	377.28	6.79	-69.89
CCOC1=CC(C(=O)N2CC[NH+](C[C@H](C)O)CC2)=CC=C1OCC(=O)[O-]	REAL300004369208	1	52	0.0	-79.50	400.36	5.91	-73.59
C[C@H](O)C[NH+]1CCN(C(=O)CCC2=CC=C(C(=O)[O-])C=C2)CC1	REAL300004369209	1	47	0.0	-78.74	366.78	6.90	-71.84
C[C@H](O)C[NH+]1CCN(C(=O)C=CC2=CC=C(C(=O)[O-])C=C2)CC1	REAL300004369210	1	45	0.0	-81.74	354.06	6.57	-75.17
C[C@H](O)C[NH+]1CCN(C(=O)CNS(=O)(=O)C2=CC=C(C(=O)[O-])C=C2)CC1	REAL300004369211	1	49	0.0	-80.96	399.37	1.72	-79.24
C[C@H](O)C[NH+]1CCN(C(=O)C2=CC(C(=O)[O-])=CC([N+](=O)[O-])=C2)CC1	REAL300004369212	1	43	0.0	-63.58	346.40	5.62	-57.96
C[C@H](O)C[NH+]1CCN(C(=O)C2=CC(C(=O)[O-])=CC([N+](=O)[O-])=C2)CC1	REAL300004369213	1	43	0.0	-63.58	346.40	5.62	-57.96
CC1=C(C(=O)[O-])C=NN1C1=CC=C(C(=O)N2CC[NH+](C[C@H](C)O)CC2)C=C1	REAL300004369214	1	51	0.0	-83.82	393.77	6.55	-77.27
C[C@H](O)C[NH+]1CCN(C(=O)C2=CC(C(=O)[O-])=NN2C2=CC=CC=C2)CC1	REAL300004369215	1	48	0.0	-73.98	376.00	6.14	-67.84
C[C@H](O)C[NH+]1CCN(C(=O)CCC2=CC=CC=C2C(=O)[O-])CC1	REAL300004369216	1	47	0.0	-63.70	357.82	6.64	-57.06
CC1=CC(C(=O)N2CC[NH+](C[C@H](C)O)CC2)=CC(C)=C1OCC(=O)[O-]	REAL300004369217	1	51	0.0	-79.11	391.56	6.73	-72.38
C[C@H](O)C[NH+]1CCN(C(=O)CC2=CC=CC(C(=O)[O-])=C2)CC1	REAL300004369218	1	44	0.0	-89.54	345.35	6.09	-83.45
C[C@H](O)C[NH+]1CCN(C(=O)C2=CC=C(C(=O)[O-])C=C2F)CC1	REAL300004369219	1	41	0.0	-76.08	323.99	5.04	-71.04
C[C@H](O)C[NH+]1CCN(C(=O)CC2=CC=C(C(=O)[O-])C=C2)CC1	REAL300004369220	1	44	0.0	-91.23	345.33	6.09	-85.14
CC1=NC(C(=O)N2CC[NH+](C[C@H](C)O)CC2)=CC=C1C(=O)[O-]	REAL300004369221	1	43	0.0	-67.05	335.19	4.68	-62.37
C[C@H](O)C[NH+]1CCN(C(=O)C2=CC(Br)=CC(C(=O)[O-])=C2)CC1	REAL300004369222	1	41	0.0	-75.51	339.99	5.56	-69.95
C[C@H](O)C[NH+]1CCN(C(=O)C2=CC=CC(CC(=O)[O-])=C2)CC1	REAL300004369223	1	44	0.0	-79.40	340.27	5.66	-73.74
C[C@H](O)C[NH+]1CCN(C(=O)C2=CC=CC=C2C2=CC=CC=C2C(=O)[O-])CC1	REAL300004369224	1	51	0.0	-79.47	387.21	8.84	-70.63
C[C@H](O)C[NH+]1CCN(C(=O)CC2CCC(C(=O)[O-])CC2)CC1	REAL300004369226	1	50	0.0	-72.58	356.95	6.02	-66.56
C[C@H](O)C[NH+]1CCN(C(=O)C23CCC(C(=O)[O-])(CC2)C3)CC1	REAL300004369227	1	48	0.0	-87.48	347.10	5.47	-82.01
C[C@H](O)C[NH+]1CCN(C(=O)C23CCC(C(=O)[O-])(CC2)CC3)CC1	REAL300004369228	1	51	0.0	-80.17	355.66	5.70	-74.47
C[C@H](O)C[NH+]1CCN(C(=O)C2=CC=NC3=C(C(=O)[O-])C=NN32)CC1	REAL300004369229	1	43	0.0	-88.92	349.01	4.04	-84.88
C[C@H](O)C[NH+]1CCN(C(=O)C2=C(CC(=O)[O-])C3=CC=CC=C3N2)CC1	REAL300004369230	1	48	0.0	-73.55	374.64	5.63	-67.92
C[C@H](O)C[NH+]1CCN(C(=O)CC2CCCC3=CC=C(C(=O)[O-])C=C32)CC1	REAL300004369231	1	54	0.0	-72.49	399.52	8.28	-64.21
C[C@H](O)C[NH+]1CCN(C(=O)C2(C(=O)[O-])CC3(CCC3)C2)CC1	REAL300004369233	1	48	0.0	-54.39	345.95	5.59	-48.80
C[C@H](O)C[NH+]1CCN(C(=O)C2=CC=C(OCC(=O)[O-])C=C2)CC1	REAL300004369234	1	45	0.0	-76.51	349.72	5.29	-71.22
C[C@H](O)C[NH+]1CCN(C(=O)C2CC(C(=O)[O-])=NN2C2=CC=CC=C2)CC1	REAL300004369235	1	50	0.0	-89.55	388.14	5.92	-83.63
C[C@H](O)C[NH+]1CCN(C(=O)[C@H]2C[C@@H](C)[C@H](C(=O)[O-])O2)CC1	REAL300004369236	1	45	0.0	-82.39	339.42	4.68	-77.71
C[C@H](O)C[NH+]1CCN(C(=O)C2=CC=C(CC(=O)[O-])C=C2)CC1	REAL300004369237	1	44	0.0	-69.38	340.88	5.77	-63.61
C[C@H](O)C[NH+]1CCN(C(=O)C2=CC=C(C=CC(=O)[O-])C=C2)CC1	REAL300004369238	1	45	0.0	-81.42	350.80	6.29	-75.13
C[C@H](O)C[NH+]1CCN(C(=O)C=CC2=CC(C(=O)[O-])=CO2)CC1	REAL300004369239	1	42	0.0	-77.94	338.59	4.80	-73.14
C[C@H](O)C[NH+]1CCN(C(=O)C2=CC=CC=C2CCC(=O)[O-])CC1	REAL300004369240	1	47	0.0	-69.38	360.84	6.56	-62.82
C[C@H](O)C[NH+]1CCN(C(=O)COCC2=C(C(=O)[O-])N=CO2)CC1	REAL300004369241	1	44	0.0	-87.47	353.29	1.11	-86.36
C[C@H](O)C[NH+]1CCN(C(=O)C=CC2=CC=C(C(=O)[O-])O2)CC1	REAL300004369242	1	42	0.0	-71.15	340.14	5.15	-66.00
CC1=CC=C(C(=O)N2CC[NH+](C[C@H](C)O)CC2)C=C1C(=O)[O-]	REAL300004369243	1	44	0.0	-83.56	335.92	5.51	-78.05
CC1=NC=C(C(=O)[O-])C=C1C(=O)N1CC[NH+](C[C@H](C)O)CC1	REAL300004369244	1	43	0.0	-65.38	334.62	3.88	-61.50
C[C@H](O)C[NH+]1CCN(C(=O)CCCN2C=CC(C(=O)[O-])=N2)CC1	REAL300004369245	1	47	0.0	-100.37	370.17	4.89	-95.48
C[C@H](O)C[NH+]1CCN(C(=O)[C@H]2CC[C@@H](CCC(=O)[O-])O2)CC1	REAL300004369246	1	48	0.0	-88.13	360.82	5.16	-82.97
C[C@H](O)C[NH+]1CCN(C(=O)CC[C@@H]2C[C@H](C(=O)[O-])CO2)CC1	REAL300004369247	1	48	0.0	-74.97	362.93	4.17	-70.80
C[C@H](O)C[NH+]1CCN(C(=O)[C@@H]2C3C=CC(CC3)[C@@H]2C(=O)[O-])CC1	REAL300004369248	1	49	0.0	-73.74	343.31	6.55	-67.19
C[C@H](O)CN1CCN(C(=O)C[N@@H+]2CCCC(C(=O)[O-])C2)CC1	REAL300004369249	0	49	0.0	-48.05	361.02	3.24	-44.81
C[C@H](O)CN1CCN(C(=O)C[N@H+]2CCCC(C(=O)[O-])C2)CC1	REAL300004369249	1	49	0.0	-43.78	347.81	2.82	-40.96
C[C@H](O)C[NH+]1CCN(C(=O)C2(C(=O)[O-])CC2C2=CC=CC=C2)CC1	REAL300004369250	1	48	0.0	-59.99	363.50	6.90	-53.09
C[C@H](O)C[NH+]1CCN(C(=O)C2=C(CC(=O)[O-])C3=CC=CC=C3N2)CC1	REAL300004369251	1	48	0.0	-73.55	374.64	5.63	-67.92
C[C@H](O)C[NH+]1CCN(C(=O)CN2C=C(C(=O)[O-])C3=CC=CC=C32)CC1	REAL300004369252	1	48	0.0	-101.20	378.70	7.49	-93.71
CC1=CC=C(C(=O)[O-])C=C1C(=O)N1CC[NH+](C[C@H](C)O)CC1	REAL300004369253	1	44	0.0	-67.08	338.42	5.67	-61.41
CC1=C(C(=O)[O-])C=NC=C1C(=O)N1CC[NH+](C[C@H](C)O)CC1	REAL300004369254	1	43	0.0	-72.24	328.69	3.68	-68.56
CC1=CC(C(=O)[O-])=CC=C1C(=O)N1CC[NH+](C[C@H](C)O)CC1	REAL300004369255	1	44	0.0	-75.18	339.33	5.72	-69.46
C[C@H](O)C[NH+]1CCN(C(=O)C2=CC=C(C(=O)[O-])C=C2Cl)CC1	REAL300004369256	1	41	0.0	-74.69	331.47	5.45	-69.24
C[C@H](O)C[NH+]1CCN(C(=O)C2CC3(CC(C(=O)[O-])C3)C2)CC1	REAL300004369257	1	48	0.0	-77.84	360.50	6.18	-71.66
C[C@H](O)C[NH+]1CCN(C(=O)C2=CC=C(CCC(=O)[O-])C=C2)CC1	REAL300004369259	1	47	0.0	-72.63	362.33	6.58	-66.05
C[C@H](O)C[NH+]1CCN(C(=O)C2CC3(C2)C(C(=O)[O-])C3(F)F)CC1	REAL300004369260	1	45	0.0	-87.83	353.65	5.81	-82.02
CC1=C(C(=O)N2CC[NH+](C[C@H](C)O)CC2)C=C(C(=O)[O-])S1	REAL300004369261	1	41	0.0	-61.23	328.20	4.83	-56.40
COC1=CC(C(=O)[O-])=C(Cl)C(C(=O)N2CC[NH+](C[C@H](C)O)CC2)=C1	REAL300004369263	1	45	0.0	-71.80	361.86	4.75	-67.05
CC1=C(C(=O)[O-])C=CC(F)=C1C(=O)N1CC[NH+](C[C@H](C)O)CC1	REAL300004369264	1	44	0.0	-62.10	345.01	5.66	-56.44
C[C@H](O)C[NH+]1CCN(C(=O)CCC2=CC=CN=C2C(=O)[O-])CC1	REAL300004369266	1	46	0.0	-79.05	354.24	4.86	-74.19
C[C@H](O)C[NH+]1CCN(C(=O)/C=C/C2=CC=C(C(=O)[O-])C=C2)CC1	REAL300004369267	1	45	0.0	-81.80	354.06	6.56	-75.24
C[C@H](O)C[NH+]1CCN(C(=O)C2(C(=O)[O-])CC3(CCC3)C2)CC1	REAL300004369268	1	48	0.0	-54.39	345.95	5.59	-48.80
C[C@H](O)C[NH+]1CCN(C(=O)C2=CC3=C(N2)C(C(=O)[O-])=CS3)CC1	REAL300004369269	1	42	0.0	-61.87	342.56	4.50	-57.37
C[C@H](O)C[NH+]1CCN(C(=O)C2=CC3=C(C=C(C(=O)[O-])S3)N2)CC1	REAL300004369270	1	42	0.0	-78.58	343.35	4.67	-73.91
C[C@H](O)C[NH+]1CCN(C(=O)C2=CC3=C(N2)C(C(=O)[O-])=CO3)CC1	REAL300004369271	1	42	0.0	-65.41	334.51	3.69	-61.72
CC1=C(C(=O)[O-])C=CC=C1C(=O)N1CC[NH+](C[C@H](C)O)CC1	REAL300004369272	1	44	0.0	-77.84	334.38	5.53	-72.31
C[C@H](O)C[NH+]1CCN(C(=O)C=CC2=CC=C(C(=O)[O-])N=C2)CC1	REAL300004369273	1	44	0.0	-82.68	349.90	4.72	-77.96
C[C@H](O)C[NH+]1CCN(C(=O)[C@@H]2[C@H]3CC[C@H](O3)[C@@H]2C(=O)[O-])CC1	REAL300004369274	1	46	0.0	-72.16	339.65	3.65	-68.51
C[C@H](O)C[NH+]1CCN(C(=O)C2=CC=CC3=C(C(=O)[O-])C=CC=C23)CC1	REAL300004369275	1	47	0.0	-79.94	360.38	7.14	-72.80
CC1=CC(C(=O)[O-])=CC=C1CC(=O)N1CC[NH+](C[C@H](C)O)CC1	REAL300004369276	1	47	0.0	-93.22	362.06	6.56	-86.66
C[C@H](O)C[NH+]1CCN(C(=O)CC2=CC(C(=O)[O-])=CS2)CC1	REAL300004369277	1	41	0.0	-85.77	336.89	5.23	-80.54
C[C@H](O)C[NH+]1CCN(C(=O)CC2=CC=C(C(=O)[O-])C(F)=C2)CC1	REAL300004369278	1	44	0.0	-94.59	349.89	6.12	-88.47
C[C@H](O)C[NH+]1CCN(C(=O)C23CCC(C(=O)[O-])(CC2)CC3)CC1	REAL300004369280	1	51	0.0	-80.17	355.66	5.70	-74.47
O=C([O-])C1CCC[N@@H+](CC(=O)NC(CO)C2=CC=CC(F)=C2)C1	REAL300004369341	0	44	0.0	-46.76	343.17	5.14	-41.62
O=C([O-])C1CCC[N@H+](CC(=O)NC(CO)C2=CC=CC(F)=C2)C1	REAL300004369341	1	44	0.0	-49.81	349.92	5.18	-44.63
CN(C(=O)C[N@@H+]1CCCC(C(=O)[O-])C1)C1CCCN(C2=CC=CC=C2)C1	REAL300004369456	0	55	0.0	-48.71	400.30	9.75	-38.96
CN(C(=O)C[N@H+]1CCCC(C(=O)[O-])C1)C1CCCN(C2=CC=CC=C2)C1	REAL300004369456	1	55	0.0	-49.53	401.45	9.78	-39.75
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CC1=CC(N(C)C)=CC=C1CNC(=O)C[N@H+]1CCCC(C(=O)[O-])C1	REAL300004369608	1	51	0.0	-48.61	385.21	8.31	-40.30
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O=C([O-])C1=CC=CC(C(=O)NC2CC[N@@H+](CC3CCCC3)C2)=C1	REAL300004369787	1	47	0.0	-87.77	361.32	9.36	-78.41
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O=C([O-])C1=CC=C(C(=O)NC2CC[N@@H+](CC3CCCC3)C2)S1	REAL300004369788	1	44	0.0	-70.02	355.31	8.54	-61.48
O=C([O-])C1=CC=CC(C(=O)NC2CC[N@H+](CC3CCCC3)C2)=N1	REAL300004369789	0	46	0.0	-63.48	359.59	7.53	-55.95
O=C([O-])C1=CC=CC(C(=O)NC2CC[N@@H+](CC3CCCC3)C2)=N1	REAL300004369789	1	46	0.0	-61.83	359.42	7.63	-54.20
CC(SC1=CC=CC=C1C(=O)NC1CC[N@H+](CC2CCCC2)C1)C(=O)[O-]	REAL300004369790	0	54	0.0	-84.75	414.13	11.13	-73.62
CC(SC1=CC=CC=C1C(=O)NC1CC[N@@H+](CC2CCCC2)C1)C(=O)[O-]	REAL300004369790	1	54	0.0	-85.00	414.05	11.13	-73.87
CCOC1=CC(C(=O)NC2CC[N@H+](CC3CCCC3)C2)=CC=C1OCC(=O)[O-]	REAL300004369791	0	58	0.0	-83.30	443.61	10.21	-73.09
CCOC1=CC(C(=O)NC2CC[N@@H+](CC3CCCC3)C2)=CC=C1OCC(=O)[O-]	REAL300004369791	1	58	0.0	-83.42	443.38	10.32	-73.10
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O=C([O-])C1=CC=C(C(=O)NC2CC[N@H+](CC3CCCC3)C2)O1	REAL300004369799	0	44	0.0	-65.03	346.85	7.65	-57.38
O=C([O-])C1=CC=C(C(=O)NC2CC[N@@H+](CC3CCCC3)C2)O1	REAL300004369799	1	44	0.0	-64.33	347.74	7.76	-56.57
O=C([O-])C1=CC=CC=C1CCC(=O)NC1CC[N@H+](CC2CCCC2)C1	REAL300004369800	0	53	0.0	-70.02	398.67	10.60	-59.42
O=C([O-])C1=CC=CC=C1CCC(=O)NC1CC[N@@H+](CC2CCCC2)C1	REAL300004369800	1	53	0.0	-70.49	398.42	10.56	-59.93
CC1=CC(C(=O)NC2CC[N@H+](CC3CCCC3)C2)=CC(C)=C1OCC(=O)[O-]	REAL300004369801	0	57	0.0	-80.09	436.49	11.10	-68.99
CC1=CC(C(=O)NC2CC[N@@H+](CC3CCCC3)C2)=CC(C)=C1OCC(=O)[O-]	REAL300004369801	1	57	0.0	-80.85	436.11	11.21	-69.64
O=C([O-])C1=CC(CC(=O)NC2CC[N@H+](CC3CCCC3)C2)=CC=C1	REAL300004369802	0	50	0.0	-85.53	384.81	10.07	-75.46
O=C([O-])C1=CC(CC(=O)NC2CC[N@@H+](CC3CCCC3)C2)=CC=C1	REAL300004369802	1	50	0.0	-84.71	386.79	9.98	-74.73
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O=C([O-])C1=CC=C(C(=O)NC2CC[N@H+](CC3CCCC3)C2)N=C1	REAL300004369805	0	46	0.0	-67.54	359.03	7.64	-59.90
O=C([O-])C1=CC=C(C(=O)NC2CC[N@@H+](CC3CCCC3)C2)N=C1	REAL300004369805	1	46	0.0	-67.25	358.44	7.56	-59.69
CC(C)(CC(=O)[O-])CC(=O)NC1CC[N@H+](CC2CCCC2)C1	REAL300004369806	0	52	0.0	-74.81	370.55	8.69	-66.12
CC(C)(CC(=O)[O-])CC(=O)NC1CC[N@@H+](CC2CCCC2)C1	REAL300004369806	1	52	0.0	-75.65	370.14	8.78	-66.87
O=C([O-])C1=CC=C(C(=O)NC2CC[N@H+](CC3CCCC3)C2)C(F)=C1	REAL300004369807	0	47	0.0	-78.35	365.99	9.33	-69.02
O=C([O-])C1=CC=C(C(=O)NC2CC[N@@H+](CC3CCCC3)C2)C(F)=C1	REAL300004369807	1	47	0.0	-78.81	365.83	9.42	-69.39
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O=C([O-])[C@H]1CC[C@H](C(=O)NC2CC[N@H+](CC3CCCC3)C2)CC1	REAL300004369809	0	53	0.0	-76.81	387.65	9.49	-67.32
O=C([O-])[C@H]1CC[C@H](C(=O)NC2CC[N@@H+](CC3CCCC3)C2)CC1	REAL300004369809	1	53	0.0	-77.39	387.12	9.61	-67.78
O=C([O-])C1CCC(C(=O)NC2CC[N@H+](CC3CCCC3)C2)CC1	REAL300004369810	0	53	0.0	-76.71	387.54	9.51	-67.20
O=C([O-])C1CCC(C(=O)NC2CC[N@@H+](CC3CCCC3)C2)CC1	REAL300004369810	1	53	0.0	-78.68	379.29	9.42	-69.26
O=C([O-])C1=CC=C(CC(=O)NC2CC[N@H+](CC3CCCC3)C2)C=C1	REAL300004369811	0	50	0.0	-87.48	386.06	9.95	-77.53
O=C([O-])C1=CC=C(CC(=O)NC2CC[N@@H+](CC3CCCC3)C2)C=C1	REAL300004369811	1	50	0.0	-88.87	385.65	10.03	-78.84
O=C([O-])C1=CN(CC(=O)NC2CC[N@H+](CC3CCCC3)C2)N=N1	REAL300004369812	0	46	0.0	-90.12	361.97	6.06	-84.06
O=C([O-])C1=CN(CC(=O)NC2CC[N@@H+](CC3CCCC3)C2)N=N1	REAL300004369812	1	46	0.0	-89.38	363.93	5.96	-83.42
CC1=NC(C(=O)NC2CC[N@H+](CC3CCCC3)C2)=CC=C1C(=O)[O-]	REAL300004369813	0	49	0.0	-67.53	375.05	8.09	-59.44
CC1=NC(C(=O)NC2CC[N@@H+](CC3CCCC3)C2)=CC=C1C(=O)[O-]	REAL300004369813	1	49	0.0	-67.25	374.98	8.15	-59.10
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O=C([O-])C1=CC(Br)=CC(C(=O)NC2CC[N@@H+](CC3CCCC3)C2)=C1	REAL300004369814	1	47	0.0	-80.48	382.59	9.94	-70.54
O=C([O-])C1=CC=C(C(=O)NC2CC[N@H+](CC3CCCC3)C2)C=C1	REAL300004369815	0	47	0.0	-78.12	361.53	9.26	-68.86
O=C([O-])C1=CC=C(C(=O)NC2CC[N@@H+](CC3CCCC3)C2)C=C1	REAL300004369815	1	47	0.0	-78.62	361.00	9.37	-69.25
O=C([O-])[C@@H]1CC[C@H](C(=O)NC2CC[N@H+](CC3CCCC3)C2)C1	REAL300004369816	0	50	0.0	-81.90	370.42	8.83	-73.07
O=C([O-])[C@@H]1CC[C@H](C(=O)NC2CC[N@@H+](CC3CCCC3)C2)C1	REAL300004369816	1	50	0.0	-81.77	368.71	8.91	-72.86
O=C([O-])CC1=CC=CC(C(=O)NC2CC[N@H+](CC3CCCC3)C2)=C1	REAL300004369817	0	50	0.0	-80.87	382.30	10.15	-70.72
O=C([O-])CC1=CC=CC(C(=O)NC2CC[N@@H+](CC3CCCC3)C2)=C1	REAL300004369817	1	50	0.0	-80.41	383.50	10.13	-70.28
O=C([O-])C1=CC=CC=C1C1=CC=CC=C1C(=O)NC1CC[N@H+](CC2CCCC2)C1	REAL300004369818	0	57	0.0	-71.12	427.56	12.65	-58.47
O=C([O-])C1=CC=CC=C1C1=CC=CC=C1C(=O)NC1CC[N@@H+](CC2CCCC2)C1	REAL300004369818	1	57	0.0	-70.99	427.35	12.74	-58.25
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CC1=COC(CC(=O)[O-])=C1C(=O)NC1CC[N@H+](CC2CCCC2)C1	REAL300004369820	0	50	0.0	-75.60	390.84	8.78	-66.82
CC1=COC(CC(=O)[O-])=C1C(=O)NC1CC[N@@H+](CC2CCCC2)C1	REAL300004369820	1	50	0.0	-76.03	390.35	8.90	-67.13
O=C([O-])C1=CC=NC(C(=O)NC2CC[N@H+](CC3CCCC3)C2)=C1	REAL300004369821	0	46	0.0	-74.80	359.22	7.66	-67.14
O=C([O-])C1=CC=NC(C(=O)NC2CC[N@@H+](CC3CCCC3)C2)=C1	REAL300004369821	1	46	0.0	-74.11	359.64	7.64	-66.47
O=C([O-])C12CC(C(=O)NC3CC[N@H+](CC4CCCC4)C3)(C1)C2	REAL300004369822	0	48	0.0	-75.19	364.64	8.84	-66.35
O=C([O-])C12CC(C(=O)NC3CC[N@@H+](CC4CCCC4)C3)(C1)C2	REAL300004369822	1	48	0.0	-75.70	364.45	8.94	-66.76
O=C(CC1CCC(C(=O)[O-])CC1)NC1CC[N@H+](CC2CCCC2)C1	REAL300004369823	0	56	0.0	-70.83	397.84	9.94	-60.89
O=C(CC1CCC(C(=O)[O-])CC1)NC1CC[N@@H+](CC2CCCC2)C1	REAL300004369823	1	56	0.0	-82.02	406.88	10.26	-71.76
O=C([O-])C12CCC(C(=O)NC3CC[N@H+](CC4CCCC4)C3)(CC1)C2	REAL300004369824	0	54	0.0	-86.49	395.71	9.73	-76.76
O=C([O-])C12CCC(C(=O)NC3CC[N@@H+](CC4CCCC4)C3)(CC1)C2	REAL300004369824	1	54	0.0	-72.84	394.66	9.72	-63.12
O=C([O-])C12CCC(C(=O)NC3CC[N@H+](CC4CCCC4)C3)(CC1)CC2	REAL300004369825	0	57	0.0	-79.75	405.04	10.17	-69.58
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CC1=NNC(C(=O)NC2CC[N@H+](CC3CCCC3)C2)=C1C(=O)[O-]	REAL300004369879	0	47	0.0	-79.58	357.32	7.19	-72.39
CC1=NNC(C(=O)NC2CC[N@@H+](CC3CCCC3)C2)=C1C(=O)[O-]	REAL300004369879	1	47	0.0	-78.88	356.84	7.17	-71.71
O=C([O-])CC1(CC(=O)NC2CC[N@H+](CC3CCCC3)C2)CC1	REAL300004369880	0	50	0.0	-68.60	375.03	9.12	-59.48
O=C([O-])CC1(CC(=O)NC2CC[N@@H+](CC3CCCC3)C2)CC1	REAL300004369880	1	50	0.0	-70.97	371.17	9.09	-61.88
O=C([O-])C1C(F)(F)C12CC(C(=O)NC1CC[N@H+](CC3CCCC3)C1)C2	REAL300004369881	0	51	0.0	-67.74	395.97	9.88	-57.86
O=C([O-])C1C(F)(F)C12CC(C(=O)NC1CC[N@@H+](CC3CCCC3)C1)C2	REAL300004369881	1	51	0.0	-82.15	395.78	9.80	-72.35
O=C([O-])C1=NC(C(=O)NC2CC[N@H+](CC3CCCC3)C2)=CS1	REAL300004369882	0	43	0.0	-60.69	351.29	6.51	-54.18
O=C([O-])C1=NC(C(=O)NC2CC[N@@H+](CC3CCCC3)C2)=CS1	REAL300004369882	1	43	0.0	-60.33	351.71	6.50	-53.83
CC1=C(C(=O)NC2CC[N@H+](CC3CCCC3)C2)C=C(C(=O)[O-])S1	REAL300004369883	0	47	0.0	-65.51	369.38	9.23	-56.28
CC1=C(C(=O)NC2CC[N@@H+](CC3CCCC3)C2)C=C(C(=O)[O-])S1	REAL300004369883	1	47	0.0	-65.58	370.56	9.19	-56.39
O=C([O-])C1=CC2=C(S1)SC(C(=O)NC1CC[N@H+](CC3CCCC3)C1)=C2	REAL300004369884	0	47	0.0	-79.38	391.41	9.94	-69.44
O=C([O-])C1=CC2=C(S1)SC(C(=O)NC1CC[N@@H+](CC3CCCC3)C1)=C2	REAL300004369884	1	47	0.0	-79.33	390.85	9.94	-69.39
COC1=CC(C(=O)[O-])=C(Cl)C(C(=O)NC2CC[N@H+](CC3CCCC3)C2)=C1	REAL300004369885	0	51	0.0	-79.89	399.11	8.94	-70.95
COC1=CC(C(=O)[O-])=C(Cl)C(C(=O)NC2CC[N@@H+](CC3CCCC3)C2)=C1	REAL300004369885	1	51	0.0	-80.54	399.02	9.04	-71.50
CC1=C(C(=O)[O-])C=CC(F)=C1C(=O)NC1CC[N@H+](CC2CCCC2)C1	REAL300004369886	0	50	0.0	-67.43	385.50	9.62	-57.81
CC1=C(C(=O)[O-])C=CC(F)=C1C(=O)NC1CC[N@@H+](CC2CCCC2)C1	REAL300004369886	1	50	0.0	-69.75	389.30	9.74	-60.01
O=C([O-])C1=C2C=C(C(=O)NC3CC[N@H+](CC4CCCC4)C3)SC2=CC=C1	REAL300004369887	0	50	0.0	-85.54	396.78	10.64	-74.90
O=C([O-])C1=C2C=C(C(=O)NC3CC[N@@H+](CC4CCCC4)C3)SC2=CC=C1	REAL300004369887	1	50	0.0	-85.64	396.21	10.64	-75.00
O=C([O-])C1=NC=CC=C1CCC(=O)NC1CC[N@H+](CC2CCCC2)C1	REAL300004369888	0	52	0.0	-74.59	394.36	8.73	-65.86
O=C([O-])C1=NC=CC=C1CCC(=O)NC1CC[N@@H+](CC2CCCC2)C1	REAL300004369888	1	52	0.0	-76.30	394.91	8.81	-67.49
O=C([O-])C12CC(C(=O)NC3CC[N@H+](CC4CCCC4)C3)(C1)OC2	REAL300004369889	0	49	0.0	-70.45	371.25	6.86	-63.59
O=C([O-])C12CC(C(=O)NC3CC[N@@H+](CC4CCCC4)C3)(C1)OC2	REAL300004369889	1	49	0.0	-70.27	371.22	6.95	-63.32
O=C([O-])C1=CC=C(/C=C/C(=O)NC2CC[N@H+](CC3CCCC3)C2)C=C1	REAL300004369890	0	51	0.0	-82.03	396.14	10.56	-71.47
O=C([O-])C1=CC=C(/C=C/C(=O)NC2CC[N@@H+](CC3CCCC3)C2)C=C1	REAL300004369890	1	51	0.0	-81.59	395.55	10.49	-71.10
O=C([O-])C1(C(=O)NC2CC[N@H+](CC3CCCC3)C2)CC2(CCC2)C1	REAL300004369891	0	54	0.0	-53.95	385.59	9.73	-44.22
O=C([O-])C1(C(=O)NC2CC[N@@H+](CC3CCCC3)C2)CC2(CCC2)C1	REAL300004369891	1	54	0.0	-54.75	394.82	10.25	-44.50
CN1N=CC(C(=O)[O-])=C1C(=O)NC1CC[N@H+](CC2CCCC2)C1	REAL300004369892	0	47	0.0	-70.46	367.66	6.81	-63.65
CN1N=CC(C(=O)[O-])=C1C(=O)NC1CC[N@@H+](CC2CCCC2)C1	REAL300004369892	1	47	0.0	-71.64	367.43	6.80	-64.84
O=C([O-])C1=CSC2=C1NC(C(=O)NC1CC[N@H+](CC3CCCC3)C1)=C2	REAL300004369893	0	48	0.0	-67.78	385.56	8.28	-59.50
O=C([O-])C1=CSC2=C1NC(C(=O)NC1CC[N@@H+](CC3CCCC3)C1)=C2	REAL300004369893	1	48	0.0	-66.98	386.47	8.36	-58.62
O=C([O-])C1=CC2=C(C=C(C(=O)NC3CC[N@H+](CC4CCCC4)C3)N2)S1	REAL300004369894	0	48	0.0	-80.34	386.96	8.51	-71.83
O=C([O-])C1=CC2=C(C=C(C(=O)NC3CC[N@@H+](CC4CCCC4)C3)N2)S1	REAL300004369894	1	48	0.0	-79.47	387.40	8.50	-70.97
O=C([O-])C1=COC2=C1NC(C(=O)NC1CC[N@H+](CC3CCCC3)C1)=C2	REAL300004369895	0	48	0.0	-69.85	377.99	7.41	-62.44
O=C([O-])C1=COC2=C1NC(C(=O)NC1CC[N@@H+](CC3CCCC3)C1)=C2	REAL300004369895	1	48	0.0	-69.07	377.83	7.50	-61.57
CC1=C(C(=O)[O-])C=CC=C1C(=O)NC1CC[N@H+](CC2CCCC2)C1	REAL300004369896	0	50	0.0	-85.35	371.75	9.94	-75.41
CC1=C(C(=O)[O-])C=CC=C1C(=O)NC1CC[N@@H+](CC2CCCC2)C1	REAL300004369896	1	50	0.0	-85.47	371.13	9.91	-75.56
O=C([O-])C1=CC=C(C=CC(=O)NC2CC[N@H+](CC3CCCC3)C2)C=N1	REAL300004369897	0	50	0.0	-83.53	392.14	8.79	-74.74
O=C([O-])C1=CC=C(C=CC(=O)NC2CC[N@@H+](CC3CCCC3)C2)C=N1	REAL300004369897	1	50	0.0	-82.89	391.59	8.75	-74.14
C=C1CCC1(C(=O)[O-])C(=O)NC1CC[N@H+](CC2CCCC2)C1	REAL300004369898	0	48	0.0	-56.46	361.76	8.71	-47.75
C=C1CCC1(C(=O)[O-])C(=O)NC1CC[N@@H+](CC2CCCC2)C1	REAL300004369898	1	48	0.0	-56.32	361.63	8.82	-47.50
O=C([O-])C1=CSC(C(=O)NC2CC[N@H+](CC3CCCC3)C2)=C1	REAL300004369899	0	44	0.0	-81.63	354.68	8.27	-73.36
O=C([O-])C1=CSC(C(=O)NC2CC[N@@H+](CC3CCCC3)C2)=C1	REAL300004369899	1	44	0.0	-82.16	354.52	8.36	-73.80
O=C([O-])[C@H]1[C@@H]2CC[C@@H](O2)[C@H]1C(=O)NC1CC[N@H+](CC2CCCC2)C1	REAL300004369900	0	52	0.0	-66.44	373.43	7.48	-58.96
O=C([O-])[C@H]1[C@@H]2CC[C@@H](O2)[C@H]1C(=O)NC1CC[N@@H+](CC2CCCC2)C1	REAL300004369900	1	52	0.0	-64.63	378.57	7.82	-56.81
O=C([O-])C1=CC=CC2=C(C(=O)NC3CC[N@H+](CC4CCCC4)C3)C=CC=C12	REAL300004369901	0	53	0.0	-85.85	397.61	11.46	-74.39
O=C([O-])C1=CC=CC2=C(C(=O)NC3CC[N@@H+](CC4CCCC4)C3)C=CC=C12	REAL300004369901	1	53	0.0	-85.24	398.09	11.40	-73.84
CC(C)[C@]1(C(=O)NC2CC[N@H+](CC3CCCC3)C2)C[C@H]1C(=O)[O-]	REAL300004369902	0	53	0.0	-77.19	386.14	10.15	-67.04
CC(C)[C@]1(C(=O)NC2CC[N@@H+](CC3CCCC3)C2)C[C@H]1C(=O)[O-]	REAL300004369902	1	53	0.0	-77.12	390.33	9.45	-67.67
CC1=CC(C(=O)[O-])=CC=C1CC(=O)NC1CC[N@H+](CC2CCCC2)C1	REAL300004369903	0	53	0.0	-89.14	402.93	10.40	-78.74
CC1=CC(C(=O)[O-])=CC=C1CC(=O)NC1CC[N@@H+](CC2CCCC2)C1	REAL300004369903	1	53	0.0	-89.61	403.49	10.45	-79.16
O=C([O-])C1=CSC(CC(=O)NC2CC[N@H+](CC3CCCC3)C2)=C1	REAL300004369904	0	47	0.0	-85.78	377.00	9.22	-76.56
O=C([O-])C1=CSC(CC(=O)NC2CC[N@@H+](CC3CCCC3)C2)=C1	REAL300004369904	1	47	0.0	-84.32	378.33	9.12	-75.20
O=C([O-])C1=CC=C(CC(=O)NC2CC[N@H+](CC3CCCC3)C2)C=C1F	REAL300004369905	0	50	0.0	-91.79	389.35	10.11	-81.68
O=C([O-])C1=CC=C(CC(=O)NC2CC[N@@H+](CC3CCCC3)C2)C=C1F	REAL300004369905	1	50	0.0	-91.04	391.33	10.01	-81.03
CC1(C)[C@H](C(=O)[O-])[C@@H]1C(=O)NC1CC[N@H+](CC2CCCC2)C1	REAL300004369906	0	50	0.0	-67.54	366.93	8.84	-58.70
CC1(C)[C@H](C(=O)[O-])[C@@H]1C(=O)NC1CC[N@@H+](CC2CCCC2)C1	REAL300004369906	1	50	0.0	-51.60	366.80	9.12	-42.48
O=C([O-])C1=C2CCCCC2=C(C(=O)NC2CC[N@H+](CC3CCCC3)C2)S1	REAL300004369907	0	54	0.0	-70.90	409.41	10.79	-60.11
O=C([O-])C1=C2CCCCC2=C(C(=O)NC2CC[N@@H+](CC3CCCC3)C2)S1	REAL300004369907	1	54	0.0	-70.39	410.31	10.89	-59.50
O=C([O-])C12CCC(C(=O)NC3CC[N@H+](CC4CCCC4)C3)(CC1)CC2	REAL300004369908	0	57	0.0	-79.75	405.04	10.17	-69.58
O=C([O-])C12CCC(C(=O)NC3CC[N@@H+](CC4CCCC4)C3)(CC1)CC2	REAL300004369908	1	57	0.0	-80.51	404.55	10.27	-70.24
CC(C)OC1=CC=CC(C(O)CNC(=O)C[N@@H+]2CCCC(C(=O)[O-])C2)=C1	REAL300004369988	0	54	0.0	-50.72	409.24	5.86	-44.86
CC(C)OC1=CC=CC(C(O)CNC(=O)C[N@H+]2CCCC(C(=O)[O-])C2)=C1	REAL300004369988	1	54	0.0	-51.88	415.43	5.87	-46.01
CC(C)(C)C1=CC=C(C(O)CNC(=O)C[N@@H+]2CCCC(C(=O)[O-])C2)C=C1	REAL300004370119	0	56	0.0	-48.43	416.18	7.32	-41.11
CC(C)(C)C1=CC=C(C(O)CNC(=O)C[N@H+]2CCCC(C(=O)[O-])C2)C=C1	REAL300004370119	1	56	0.0	-49.43	421.87	7.44	-41.99
CC(C)OC1=CC=C(C(O)CNC(=O)C[N@@H+]2CCCC(C(=O)[O-])C2)C=C1	REAL300004370249	0	54	0.0	-50.29	409.22	5.85	-44.44
CC(C)OC1=CC=C(C(O)CNC(=O)C[N@H+]2CCCC(C(=O)[O-])C2)C=C1	REAL300004370249	1	54	0.0	-51.57	415.45	5.87	-45.70
CC1C[N@H+](CC2=CC=CC=C2)CCC1NC(=O)C1=CC=C(C(=O)[O-])C=C1	REAL300004370300	0	50	0.0	-78.47	382.77	11.19	-67.28
CC1C[N@@H+](CC2=CC=CC=C2)CCC1NC(=O)C1=CC=C(C(=O)[O-])C=C1	REAL300004370300	1	50	0.0	-77.77	383.28	10.97	-66.80
CC1C[N@H+](CC2=CC=CC=C2)CCC1NC(=O)C1=CC=CC(OCC(=O)[O-])=C1	REAL300004370301	0	54	0.0	-88.49	418.71	11.76	-76.73
CC1C[N@@H+](CC2=CC=CC=C2)CCC1NC(=O)C1=CC=CC(OCC(=O)[O-])=C1	REAL300004370301	1	54	0.0	-87.95	413.89	11.47	-76.48
CC1C[N@H+](CC2=CC=CC=C2)CCC1NC(=O)C1=CC=CC(C(=O)[O-])=C1	REAL300004370302	0	50	0.0	-91.81	387.64	11.48	-80.33
CC1C[N@@H+](CC2=CC=CC=C2)CCC1NC(=O)C1=CC=CC(C(=O)[O-])=C1	REAL300004370302	1	50	0.0	-91.16	382.84	11.19	-79.97
CC1C[N@H+](CC2=CC=CC=C2)CCC1NC(=O)C1=CC=C(C(=O)[O-])S1	REAL300004370303	0	47	0.0	-69.90	381.96	10.64	-59.26
CC1C[N@@H+](CC2=CC=CC=C2)CCC1NC(=O)C1=CC=C(C(=O)[O-])S1	REAL300004370303	1	47	0.0	-71.94	377.57	10.13	-61.81
CC1C[N@H+](CC2=CC=CC=C2)CCC1NC(=O)C1=CC=CC(C(=O)[O-])=N1	REAL300004370304	0	49	0.0	-59.32	385.78	9.75	-49.57
CC1C[N@@H+](CC2=CC=CC=C2)CCC1NC(=O)C1=CC=CC(C(=O)[O-])=N1	REAL300004370304	1	49	0.0	-68.23	390.64	9.35	-58.88
CC1C[N@H+](CC2=CC=CC=C2)CCC1NC(=O)CCC1=CC=C(C(=O)[O-])C=C1	REAL300004370305	0	56	0.0	-83.12	433.70	12.97	-70.15
CC1C[N@@H+](CC2=CC=CC=C2)CCC1NC(=O)CCC1=CC=C(C(=O)[O-])C=C1	REAL300004370305	1	56	0.0	-82.14	438.59	12.54	-69.60
CC1C[N@H+](CC2=CC=CC=C2)CCC1NC(=O)C1=CC=NC(C(=O)[O-])=C1	REAL300004370306	0	49	0.0	-93.99	383.72	9.71	-84.28
CC1C[N@@H+](CC2=CC=CC=C2)CCC1NC(=O)C1=CC=NC(C(=O)[O-])=C1	REAL300004370306	1	49	0.0	-89.97	388.60	9.30	-80.67
CC1C[N@H+](CC2=CC=CC=C2)CCC1NC(=O)C=CC1=CC=C(C(=O)[O-])C=C1	REAL300004370307	0	54	0.0	-83.63	422.15	12.68	-70.95
CC1C[N@@H+](CC2=CC=CC=C2)CCC1NC(=O)C=CC1=CC=C(C(=O)[O-])C=C1	REAL300004370307	1	54	0.0	-82.92	417.36	12.38	-70.54
CC1C[N@H+](CC2=CC=CC=C2)CCC1NC(=O)C1=CC(C(=O)[O-])=CC([N+](=O)[O-])=C1	REAL300004370308	0	52	0.0	-81.83	415.79	12.14	-69.69
CC1C[N@@H+](CC2=CC=CC=C2)CCC1NC(=O)C1=CC(C(=O)[O-])=CC([N+](=O)[O-])=C1	REAL300004370308	1	52	0.0	-60.67	410.98	11.86	-48.81
CC1C[N@H+](CC2=CC=CC=C2)CCC1NC(=O)C1=CC(C(=O)[O-])=CC([N+](=O)[O-])=C1	REAL300004370309	0	52	0.0	-81.83	415.79	12.14	-69.69
CC1C[N@@H+](CC2=CC=CC=C2)CCC1NC(=O)C1=CC(C(=O)[O-])=CC([N+](=O)[O-])=C1	REAL300004370309	1	52	0.0	-60.67	410.98	11.86	-48.81
CC1C[N@H+](CC2=CC=CC=C2)CCC1NC(=O)C1=CC=C(C(=O)[O-])O1	REAL300004370310	0	47	0.0	-68.73	378.89	9.46	-59.27
CC1C[N@@H+](CC2=CC=CC=C2)CCC1NC(=O)C1=CC=C(C(=O)[O-])O1	REAL300004370310	1	47	0.0	-62.95	374.15	9.87	-53.08
CC1C[N@H+](CC2=CC=CC=C2)CCC1NC(=O)CCC1=CC=CC=C1C(=O)[O-]	REAL300004370311	0	56	0.0	-76.25	425.10	12.70	-63.55
CC1C[N@@H+](CC2=CC=CC=C2)CCC1NC(=O)CCC1=CC=CC=C1C(=O)[O-]	REAL300004370311	1	56	0.0	-73.24	429.67	12.29	-60.95
CC1C[N@H+](CC2=CC=CC=C2)CCC1NC(=O)CC1=CC=CC(C(=O)[O-])=C1	REAL300004370312	0	53	0.0	-91.32	412.29	12.15	-79.17
CC1C[N@@H+](CC2=CC=CC=C2)CCC1NC(=O)CC1=CC=CC(C(=O)[O-])=C1	REAL300004370312	1	53	0.0	-85.57	417.20	11.73	-73.84
CC1C[N@H+](CC2=CC=CC=C2)CCC1NC(=O)C1(C(=O)[O-])CC1	REAL300004370313	0	47	0.0	-61.25	365.09	9.61	-51.64
CC1C[N@@H+](CC2=CC=CC=C2)CCC1NC(=O)C1(C(=O)[O-])CC1	REAL300004370313	1	47	0.0	-55.51	360.27	10.03	-45.48
CC1C[N@H+](CC2=CC=CC=C2)CCC1NC(=O)C1(C(=O)[O-])CC1	REAL300004370314	0	47	0.0	-61.25	365.09	9.61	-51.64
CC1C[N@@H+](CC2=CC=CC=C2)CCC1NC(=O)C1(C(=O)[O-])CC1	REAL300004370314	1	47	0.0	-55.51	360.27	10.03	-45.48
CC1C[N@H+](CC2=CC=CC=C2)CCC1NC(=O)C1CCCC(C(=O)[O-])C1	REAL300004370315	0	56	0.0	-90.34	401.85	11.24	-79.10
CC1C[N@@H+](CC2=CC=CC=C2)CCC1NC(=O)C1CCCC(C(=O)[O-])C1	REAL300004370315	1	56	0.0	-82.12	408.09	11.16	-70.96
CC1C[N@H+](CC2=CC=CC=C2)CCC1NC(=O)C1=CC=C(C(=O)[O-])N=C1	REAL300004370316	0	49	0.0	-78.12	383.51	9.69	-68.43
CC1C[N@@H+](CC2=CC=CC=C2)CCC1NC(=O)C1=CC=C(C(=O)[O-])N=C1	REAL300004370316	1	49	0.0	-79.20	388.37	9.29	-69.91
CC1C[N@H+](CC2=CC=CC=C2)CCC1NC(=O)C1=CC=C(C(=O)[O-])C=N1	REAL300004370317	0	49	0.0	-65.63	380.19	9.46	-56.17
CC1C[N@@H+](CC2=CC=CC=C2)CCC1NC(=O)C1=CC=C(C(=O)[O-])C=N1	REAL300004370317	1	49	0.0	-67.23	385.10	9.75	-57.48
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CC1C[N@@H+](CC2=CC=CC=C2)CCC1NC(=O)C1CCC(C(=O)[O-])CC1	REAL300004370322	1	56	0.0	-76.76	401.55	11.03	-65.73
CC1C[N@H+](CC2=CC=CC=C2)CCC1NC(=O)CC1=CC=C(C(=O)[O-])C=C1	REAL300004370323	0	53	0.0	-85.96	407.91	11.65	-74.31
CC1C[N@@H+](CC2=CC=CC=C2)CCC1NC(=O)CC1=CC=C(C(=O)[O-])C=C1	REAL300004370323	1	53	0.0	-92.26	407.50	11.87	-80.39
CC1C[N@H+](CC2=CC=CC=C2)CCC1NC(=O)CN1C=C(C(=O)[O-])N=N1	REAL300004370324	0	49	0.0	-93.61	389.45	8.14	-85.47
CC1C[N@@H+](CC2=CC=CC=C2)CCC1NC(=O)CN1C=C(C(=O)[O-])N=N1	REAL300004370324	1	49	0.0	-87.32	385.10	7.63	-79.69
CC1=NC(C(=O)NC2CC[N@@H+](CC3=CC=CC=C3)CC2C)=CC=C1C(=O)[O-]	REAL300004370325	0	52	0.0	-66.11	396.45	9.98	-56.13
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CC1C[N@@H+](CC2=CC=CC=C2)CCC1NC(=O)C1=CC=C(C(=O)[O-])C=C1	REAL300004370326	1	50	0.0	-77.77	383.28	10.97	-66.80
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CC1C[N@@H+](CC2=CC=CC=C2)CCC1NC(=O)C1=CC=CC(CC(=O)[O-])=C1	REAL300004370328	1	53	0.0	-81.03	414.71	11.84	-69.19
CC1C[N@H+](CC2=CC=CC=C2)CCC1NC(=O)C1=C(CC(=O)[O-])OC=C1	REAL300004370329	0	50	0.0	-79.30	394.92	9.98	-69.32
CC1C[N@@H+](CC2=CC=CC=C2)CCC1NC(=O)C1=C(CC(=O)[O-])OC=C1	REAL300004370329	1	50	0.0	-81.44	390.17	10.39	-71.05
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CC1C[N@H+](CC2=CC=CC=C2)CCC1NC(=O)C1=CC(C(=O)[O-])=CC=N1	REAL300004370331	0	49	0.0	-76.37	390.05	9.36	-67.01
CC1C[N@@H+](CC2=CC=CC=C2)CCC1NC(=O)C1=CC(C(=O)[O-])=CC=N1	REAL300004370331	1	49	0.0	-76.33	390.10	9.35	-66.98
CC1C[N@H+](CC2=CC=CC=C2)CCC1NC(=O)C12CC(C(=O)[O-])(C1)C2	REAL300004370332	0	51	0.0	-75.48	386.22	10.75	-64.73
CC1C[N@@H+](CC2=CC=CC=C2)CCC1NC(=O)C12CC(C(=O)[O-])(C1)C2	REAL300004370332	1	51	0.0	-75.73	386.71	10.54	-65.19
CC1C[N@H+](CC2=CC=CC=C2)CCC1NC(=O)C1(C(=O)[O-])CCC1	REAL300004370333	0	50	0.0	-52.00	374.04	10.46	-41.54
CC1C[N@@H+](CC2=CC=CC=C2)CCC1NC(=O)C1(C(=O)[O-])CCC1	REAL300004370333	1	50	0.0	-60.83	379.29	10.05	-50.78
CC1C[N@H+](CC2=CC=CC=C2)CCC1NC(=O)C(C)(C)C(=O)[O-]	REAL300004370334	0	49	0.0	-82.96	367.39	10.70	-72.26
CC1C[N@@H+](CC2=CC=CC=C2)CCC1NC(=O)C(C)(C)C(=O)[O-]	REAL300004370334	1	49	0.0	-83.37	367.58	10.69	-72.68
CC1C[N@H+](CC2=CC=CC=C2)CCC1NC(=O)CC1CCC(C(=O)[O-])CC1	REAL300004370335	0	59	0.0	-71.70	419.70	11.65	-60.05
CC1C[N@@H+](CC2=CC=CC=C2)CCC1NC(=O)CC1CCC(C(=O)[O-])CC1	REAL300004370335	1	59	0.0	-74.59	424.16	12.14	-62.45
CC1C[N@H+](CC2=CC=CC=C2)CCC1NC(=O)C12CCC(C(=O)[O-])(CC1)C2	REAL300004370336	0	57	0.0	-85.31	426.49	11.46	-73.85
CC1C[N@@H+](CC2=CC=CC=C2)CCC1NC(=O)C12CCC(C(=O)[O-])(CC1)C2	REAL300004370336	1	57	0.0	-73.81	416.42	11.55	-62.26
CC1C[N@H+](CC2=CC=CC=C2)CCC1NC(=O)C12CCC(C(=O)[O-])(CC1)CC2	REAL300004370337	0	60	0.0	-81.72	431.22	12.39	-69.33
CC1C[N@@H+](CC2=CC=CC=C2)CCC1NC(=O)C12CCC(C(=O)[O-])(CC1)CC2	REAL300004370337	1	60	0.0	-81.60	431.26	12.38	-69.22
CC1C[N@H+](CC2=CC=CC=C2)CCC1NC(=O)CC(C)(C)CC(=O)[O-]	REAL300004370338	0	55	0.0	-78.41	396.79	10.91	-67.50
CC1C[N@@H+](CC2=CC=CC=C2)CCC1NC(=O)CC(C)(C)CC(=O)[O-]	REAL300004370338	1	55	0.0	-75.95	401.68	10.49	-65.46
CC1C[N@H+](CC2=CC=CC=C2)CCC1NC(=O)CCCC(=O)[O-]	REAL300004370339	0	49	0.0	-81.71	374.44	10.08	-71.63
CC1C[N@@H+](CC2=CC=CC=C2)CCC1NC(=O)CCCC(=O)[O-]	REAL300004370339	1	49	0.0	-78.85	379.33	9.66	-69.19
CC(CC(=O)[O-])CC(=O)NC1CC[N@H+](CC2=CC=CC=C2)CC1C	REAL300004370340	0	52	0.0	-77.72	391.94	10.11	-67.61
CC(CC(=O)[O-])CC(=O)NC1CC[N@@H+](CC2=CC=CC=C2)CC1C	REAL300004370340	1	52	0.0	-77.82	391.85	10.12	-67.70
CC1C[N@H+](CC2=CC=CC=C2)CCC1NC(=O)C1=CC=NC2=C(C(=O)[O-])C=NN21	REAL300004370341	0	52	0.0	-81.87	414.31	10.37	-71.50
CC1C[N@@H+](CC2=CC=CC=C2)CCC1NC(=O)C1=CC=NC2=C(C(=O)[O-])C=NN21	REAL300004370341	1	52	0.0	-81.82	414.38	10.38	-71.44
CC1C[N@H+](CC2=CC=CC=C2)CCC1NC(=O)C1=NOC(C(=O)[O-])=C1	REAL300004370342	0	46	0.0	-68.34	373.32	8.64	-59.70
CC1C[N@@H+](CC2=CC=CC=C2)CCC1NC(=O)C1=NOC(C(=O)[O-])=C1	REAL300004370342	1	46	0.0	-67.47	364.14	8.54	-58.93
CC1C[N@H+](CC2=CC=CC=C2)CCC1NC(=O)C1(C(=O)[O-])CCCC1	REAL300004370343	0	53	0.0	-64.36	396.62	10.72	-53.64
CC1C[N@@H+](CC2=CC=CC=C2)CCC1NC(=O)C1(C(=O)[O-])CCCC1	REAL300004370343	1	53	0.0	-59.88	387.04	10.84	-49.04
CC1=C(C(=O)NC2CC[N@@H+](CC3=CC=CC=C3)CC2C)C=C(C(=O)[O-])O1	REAL300004370344	0	50	0.0	-72.68	395.58	10.22	-62.46
CC1=C(C(=O)NC2CC[N@H+](CC3=CC=CC=C3)CC2C)C=C(C(=O)[O-])O1	REAL300004370344	1	50	0.0	-72.64	395.65	10.22	-62.42
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CC1C[N@@H+](CC2=CC=CC=C2)CCC1NC(=O)CN1C=C(C(=O)[O-])C=N1	REAL300004370346	1	50	0.0	-89.23	389.56	9.34	-79.89
CC1C[N@H+](CC2=CC=CC=C2)CCC1NC(=O)C1=CC=C(C=CC(=O)[O-])O1	REAL300004370347	0	51	0.0	-71.95	412.01	10.65	-61.30
CC1C[N@@H+](CC2=CC=CC=C2)CCC1NC(=O)C1=CC=C(C=CC(=O)[O-])O1	REAL300004370347	1	51	0.0	-71.46	402.83	10.54	-60.92
CC1C[N@H+](CC2=CC=CC=C2)CCC1NC(=O)C1(C(=O)[O-])CC2(CCC2)C1	REAL300004370348	0	57	0.0	-63.24	418.86	11.69	-51.55
CC1C[N@@H+](CC2=CC=CC=C2)CCC1NC(=O)C1(C(=O)[O-])CC2(CCC2)C1	REAL300004370348	1	57	0.0	-60.08	423.39	11.77	-48.31
CC1C[N@H+](CC2=CC=CC=C2)CCC1NC(=O)C1=CC=C(OCC(=O)[O-])C=C1	REAL300004370349	0	54	0.0	-78.92	413.79	11.48	-67.44
CC1C[N@@H+](CC2=CC=CC=C2)CCC1NC(=O)C1=CC=C(OCC(=O)[O-])C=C1	REAL300004370349	1	54	0.0	-76.96	414.29	11.26	-65.70
CC1C[N@H+](CC2=CC=CC=C2)CCC1NC(=O)CCSCC(=O)[O-]	REAL300004370350	0	50	0.0	-76.29	397.46	10.67	-65.62
CC1C[N@@H+](CC2=CC=CC=C2)CCC1NC(=O)CCSCC(=O)[O-]	REAL300004370350	1	50	0.0	-75.10	402.34	10.26	-64.84
CC1C[N@H+](CC2=CC=CC=C2)CCC1NC(=O)C1=CC=C(C(=O)[O-])C=N1	REAL300004370351	0	49	0.0	-65.63	380.19	9.46	-56.17
CC1C[N@@H+](CC2=CC=CC=C2)CCC1NC(=O)C1=CC=C(C(=O)[O-])C=N1	REAL300004370351	1	49	0.0	-67.23	385.10	9.75	-57.48
CC1C[N@H+](CC2=CC=CC=C2)CCC1NC(=O)COCC(=O)[O-]	REAL300004370352	0	47	0.0	-83.87	366.56	9.33	-74.54
CC1C[N@@H+](CC2=CC=CC=C2)CCC1NC(=O)COCC(=O)[O-]	REAL300004370352	1	47	0.0	-81.11	371.46	8.91	-72.20
CC1C[N@H+](CC2=CC=CC=C2)CCC1NC(=O)C1=CC(C(=O)[O-])=NN1C	REAL300004370353	0	50	0.0	-78.06	394.78	8.74	-69.32
CC1C[N@@H+](CC2=CC=CC=C2)CCC1NC(=O)C1=CC(C(=O)[O-])=NN1C	REAL300004370353	1	50	0.0	-78.15	394.54	8.73	-69.42
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CC1C[N@H+](CC2=CC=CC=C2)CCC1NC(=O)C(C)(C)CCC(=O)[O-]	REAL300004370355	0	55	0.0	-85.12	405.60	11.02	-74.10
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CC1C[N@H+](CC2=CC=CC=C2)CCC1NC(=O)C1=CC=C(CC(=O)[O-])C=C1	REAL300004370356	0	53	0.0	-75.87	404.96	11.97	-63.90
CC1C[N@@H+](CC2=CC=CC=C2)CCC1NC(=O)C1=CC=C(CC(=O)[O-])C=C1	REAL300004370356	1	53	0.0	-74.30	405.47	11.75	-62.55
CC1C[N@H+](CC2=CC=CC=C2)CCC1NC(=O)C1=CC=C(C=CC(=O)[O-])C=C1	REAL300004370357	0	54	0.0	-80.27	414.86	12.47	-67.80
CC1C[N@@H+](CC2=CC=CC=C2)CCC1NC(=O)C1=CC=C(C=CC(=O)[O-])C=C1	REAL300004370357	1	54	0.0	-78.86	415.36	12.26	-66.60
CC1C[N@H+](CC2=CC=CC=C2)CCC1NC(=O)C=CC1=CC(C(=O)[O-])=CO1	REAL300004370358	0	51	0.0	-80.02	406.70	10.93	-69.09
CC1C[N@@H+](CC2=CC=CC=C2)CCC1NC(=O)C=CC1=CC(C(=O)[O-])=CO1	REAL300004370358	1	51	0.0	-78.54	411.57	10.51	-68.03
CC1C[N@H+](CC2=CC=CC=C2)CCC1NC(=O)C1=CC=CC=C1CCC(=O)[O-]	REAL300004370359	0	56	0.0	-80.93	427.13	12.56	-68.37
CC1C[N@@H+](CC2=CC=CC=C2)CCC1NC(=O)C1=CC=CC=C1CCC(=O)[O-]	REAL300004370359	1	56	0.0	-88.39	422.39	12.98	-75.41
CC1C[N@H+](CC2=CC=CC=C2)CCC1NC(=O)COCC1=C(C(=O)[O-])N=CO1	REAL300004370360	0	53	0.0	-90.32	420.40	7.22	-83.10
CC1C[N@@H+](CC2=CC=CC=C2)CCC1NC(=O)COCC1=C(C(=O)[O-])N=CO1	REAL300004370360	1	53	0.0	-86.66	425.27	6.81	-79.85
CC1C[N@H+](CC2=CC=CC=C2)CCC1NC(=O)C=CC1=CC=C(C(=O)[O-])O1	REAL300004370361	0	51	0.0	-72.88	408.23	11.28	-61.60
CC1C[N@@H+](CC2=CC=CC=C2)CCC1NC(=O)C=CC1=CC=C(C(=O)[O-])O1	REAL300004370361	1	51	0.0	-74.56	403.89	10.77	-63.79
CC1C[N@H+](CC2=CC=CC=C2)CCC1NC(=O)[C@H]1CC[C@@H](C(=O)[O-])C1	REAL300004370362	0	53	0.0	-85.23	390.15	10.76	-74.47
CC1C[N@@H+](CC2=CC=CC=C2)CCC1NC(=O)[C@H]1CC[C@@H](C(=O)[O-])C1	REAL300004370362	1	53	0.0	-81.53	391.09	10.57	-70.96
CC1=CC=C(C(=O)NC2CC[N@@H+](CC3=CC=CC=C3)CC2C)C=C1C(=O)[O-]	REAL300004370363	0	53	0.0	-91.14	403.62	12.02	-79.12
CC1=CC=C(C(=O)NC2CC[N@H+](CC3=CC=CC=C3)CC2C)C=C1C(=O)[O-]	REAL300004370363	1	53	0.0	-86.74	408.51	11.61	-75.13
CC1C[N@H+](CC2=CC=CC=C2)CCC1NC(=O)C1=CN=CC(C(=O)[O-])=C1	REAL300004370364	0	49	0.0	-82.57	382.79	9.69	-72.88
CC1C[N@@H+](CC2=CC=CC=C2)CCC1NC(=O)C1=CN=CC(C(=O)[O-])=C1	REAL300004370364	1	49	0.0	-80.01	387.65	9.28	-70.73
CC1=NC=C(C(=O)[O-])C=C1C(=O)NC1CC[N@@H+](CC2=CC=CC=C2)CC1C	REAL300004370365	0	52	0.0	-67.42	403.89	9.93	-57.49
CC1=NC=C(C(=O)[O-])C=C1C(=O)NC1CC[N@H+](CC2=CC=CC=C2)CC1C	REAL300004370365	1	52	0.0	-67.36	403.98	9.94	-57.42
CC1C[N@H+](CC2=CC=CC=C2)CCC1NC(=O)CN1C=CC(C(=O)[O-])=N1	REAL300004370366	0	50	0.0	-99.55	393.72	9.63	-89.92
CC1C[N@@H+](CC2=CC=CC=C2)CCC1NC(=O)CN1C=CC(C(=O)[O-])=N1	REAL300004370366	1	50	0.0	-93.33	389.36	9.13	-84.20
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CC1C[N@@H+](CC2=CC=CC=C2)CCC1NC(=O)C1(C(=O)[O-])CC=CC1	REAL300004370395	1	51	0.0	-64.30	387.76	10.65	-53.65
CC1C[N@H+](CC2=CC=CC=C2)CCC1NC(=O)C1=CC=C(CCC(=O)[O-])C=C1	REAL300004370396	0	56	0.0	-78.31	426.36	12.77	-65.54
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CC1=NNC(C(=O)NC2CC[N@@H+](CC3=CC=CC=C3)CC2C)=C1C(=O)[O-]	REAL300004370397	0	50	0.0	-80.04	387.99	8.88	-71.16
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CC1C[N@@H+](CC2=CC=CC=C2)CCC1NC(=O)C=CC1=CC=C(C(=O)[O-])N=C1	REAL300004370416	1	53	0.0	-83.57	422.81	10.49	-73.08
C=C1CCC1(C(=O)[O-])C(=O)NC1CC[N@@H+](CC2=CC=CC=C2)CC1C	REAL300004370417	0	51	0.0	-62.00	391.89	10.51	-51.49
C=C1CCC1(C(=O)[O-])C(=O)NC1CC[N@H+](CC2=CC=CC=C2)CC1C	REAL300004370417	1	51	0.0	-62.27	383.48	10.44	-51.83
CC1C[N@H+](CC2=CC=CC=C2)CCC1NC(=O)C1=CC(C(=O)[O-])=CS1	REAL300004370418	0	47	0.0	-83.93	376.02	10.20	-73.73
CC1C[N@@H+](CC2=CC=CC=C2)CCC1NC(=O)C1=CC(C(=O)[O-])=CS1	REAL300004370418	1	47	0.0	-84.01	376.05	10.20	-73.81
CC1C[N@H+](CC2=CC=CC=C2)CCC1NC(=O)[C@@H]1[C@H]2CC[C@H](O2)[C@@H]1C(=O)[O-]	REAL300004370419	0	55	0.0	-67.27	403.17	9.46	-57.81
CC1C[N@@H+](CC2=CC=CC=C2)CCC1NC(=O)[C@@H]1[C@H]2CC[C@H](O2)[C@@H]1C(=O)[O-]	REAL300004370419	1	55	0.0	-70.55	403.59	9.28	-61.27
CC(C)[C@]1(C(=O)NC2CC[N@H+](CC3=CC=CC=C3)CC2C)C[C@H]1C(=O)[O-]	REAL300004370420	0	56	0.0	-49.63	407.37	11.16	-38.47
CC(C)[C@]1(C(=O)NC2CC[N@@H+](CC3=CC=CC=C3)CC2C)C[C@H]1C(=O)[O-]	REAL300004370420	1	56	0.0	-64.37	420.02	10.95	-53.42
CC1=CC(C(=O)[O-])=CC=C1CC(=O)NC1CC[N@@H+](CC2=CC=CC=C2)CC1C	REAL300004370421	0	56	0.0	-88.85	433.83	12.21	-76.64
CC1=CC(C(=O)[O-])=CC=C1CC(=O)NC1CC[N@H+](CC2=CC=CC=C2)CC1C	REAL300004370421	1	56	0.0	-87.59	425.06	12.15	-75.44
CC1C[N@H+](CC2=CC=CC=C2)CCC1NC(=O)CC1=CC(C(=O)[O-])=CS1	REAL300004370422	0	50	0.0	-89.40	399.00	11.00	-78.40
CC1C[N@@H+](CC2=CC=CC=C2)CCC1NC(=O)CC1=CC(C(=O)[O-])=CS1	REAL300004370422	1	50	0.0	-83.05	399.50	10.78	-72.27
CC1C[N@H+](CC2=CC=CC=C2)CCC1NC(=O)CC1=CC=C(C(=O)[O-])C(F)=C1	REAL300004370423	0	53	0.0	-90.29	421.66	11.78	-78.51
CC1C[N@@H+](CC2=CC=CC=C2)CCC1NC(=O)CC1=CC=C(C(=O)[O-])C(F)=C1	REAL300004370423	1	53	0.0	-90.17	421.72	11.77	-78.40
CC1C[N@H+](CC2=CC=CC=C2)CCC1NC(=O)[C@H]1[C@@H](C(=O)[O-])C1(C)C	REAL300004370424	0	53	0.0	-67.29	395.20	11.07	-56.22
CC1C[N@@H+](CC2=CC=CC=C2)CCC1NC(=O)[C@H]1[C@@H](C(=O)[O-])C1(C)C	REAL300004370424	1	53	0.0	-76.15	394.34	11.01	-65.14
CC1C[N@H+](CC2=CC=CC=C2)CCC1NC(=O)C12CCC(C(=O)[O-])(CC1)CC2	REAL300004370425	0	60	0.0	-81.72	431.22	12.39	-69.33
CC1C[N@@H+](CC2=CC=CC=C2)CCC1NC(=O)C12CCC(C(=O)[O-])(CC1)CC2	REAL300004370425	1	60	0.0	-81.60	431.26	12.38	-69.22
CC1C[NH+](CC2=CC=CC=C2)CC(C)C1NC(=O)C1=CC=C(C(=O)[O-])C=C1	REAL300004370426	0	53	0.0	-80.52	399.91	11.88	-68.64
CC1C[NH+](CC2=CC=CC=C2)CC(C)C1NC(=O)C1=CC=CC(OCC(=O)[O-])=C1	REAL300004370427	0	57	0.0	-83.82	436.28	12.26	-71.56
CC1C[NH+](CC2=CC=CC=C2)CC(C)C1NC(=O)C1=CC=CC(C(=O)[O-])=C1	REAL300004370428	0	53	0.0	-86.67	396.42	11.40	-75.27
CC1C[NH+](CC2=CC=CC=C2)CC(C)C1NC(=O)C1=CC=C(C(=O)[O-])S1	REAL300004370429	0	50	0.0	-72.82	399.48	11.13	-61.69
CC1C[NH+](CC2=CC=CC=C2)CC(C)C1NC(=O)C1=CC=CC(C(=O)[O-])=N1	REAL300004370430	0	52	0.0	-60.65	398.06	10.14	-50.51
CC1C[NH+](CC2=CC=CC=C2)CC(C)C1NC(=O)CCC1=CC=C(C(=O)[O-])C=C1	REAL300004370431	0	59	0.0	-83.71	445.99	13.35	-70.36
CC1C[NH+](CC2=CC=CC=C2)CC(C)C1NC(=O)C1=CC=NC(C(=O)[O-])=C1	REAL300004370432	0	52	0.0	-89.19	392.50	9.64	-79.55
CC1C[NH+](CC2=CC=CC=C2)CC(C)C1NC(=O)C=CC1=CC=C(C(=O)[O-])C=C1	REAL300004370433	0	57	0.0	-81.68	439.77	13.17	-68.51
CC1C[NH+](CC2=CC=CC=C2)CC(C)C1NC(=O)C1=CC=C(C(=O)[O-])O1	REAL300004370434	0	50	0.0	-69.13	391.74	9.84	-59.29
CC1C[NH+](CC2=CC=CC=C2)CC(C)C1NC(=O)CCC1=CC=CC=C1C(=O)[O-]	REAL300004370435	0	59	0.0	-72.63	437.36	13.08	-59.55
CC1C[NH+](CC2=CC=CC=C2)CC(C)C1NC(=O)CC1=CC=CC(C(=O)[O-])=C1	REAL300004370436	0	56	0.0	-88.97	424.60	12.53	-76.44
CC1C[NH+](CC2=CC=CC=C2)CC(C)C1NC(=O)C1CCCC(C(=O)[O-])C1	REAL300004370437	0	59	0.0	-91.43	419.54	11.96	-79.47
CC1C[NH+](CC2=CC=CC=C2)CC(C)C1NC(=O)C1=CC=C(C(=O)[O-])N=C1	REAL300004370438	0	52	0.0	-79.26	395.79	10.09	-69.17
CC1C[NH+](CC2=CC=CC=C2)CC(C)C1NC(=O)C1=CC=C(C(=O)[O-])C=N1	REAL300004370439	0	52	0.0	-69.22	393.49	9.61	-59.61
CC1C[NH+](CC2=CC=CC=C2)CC(C)C1NC(=O)CC(C)(C)CC(=O)[O-]	REAL300004370440	0	58	0.0	-77.04	414.42	10.86	-66.18
CC1C[NH+](CC2=CC=CC=C2)CC(C)C1NC(=O)C1=CC=C(C(=O)[O-])C=C1F	REAL300004370441	0	53	0.0	-81.81	404.43	11.95	-69.86
CC1C[NH+](CC2=CC=CC=C2)CC(C)C1NC(=O)C1=CN=C(C(=O)[O-])C=N1	REAL300004370442	0	51	0.0	-69.79	392.94	8.27	-61.52
CC1C[NH+](CC2=CC=CC=C2)CC(C)C1NC(=O)[C@H]1CC[C@H](C(=O)[O-])CC1	REAL300004370443	0	59	0.0	-76.57	421.17	11.61	-64.96
CC1C[NH+](CC2=CC=CC=C2)CC(C)C1NC(=O)C1CCC(C(=O)[O-])CC1	REAL300004370444	0	59	0.0	-75.79	431.33	12.21	-63.58
CC1C[NH+](CC2=CC=CC=C2)CC(C)C1NC(=O)CC1=CC=C(C(=O)[O-])C=C1	REAL300004370445	0	56	0.0	-86.84	429.92	12.65	-74.19
CC1C[NH+](CC2=CC=CC=C2)CC(C)C1NC(=O)CN1C=C(C(=O)[O-])N=N1	REAL300004370446	0	52	0.0	-85.42	407.03	8.63	-76.79
CC1=NC(C(=O)NC2C(C)C[NH+](CC3=CC=CC=C3)CC2C)=CC=C1C(=O)[O-]	REAL300004370447	0	55	0.0	-70.78	417.25	10.76	-60.02
CC1C[NH+](CC2=CC=CC=C2)CC(C)C1NC(=O)C1=CC=C(C(=O)[O-])C=C1	REAL300004370448	0	53	0.0	-80.52	399.91	11.88	-68.64
CC1C[NH+](CC2=CC=CC=C2)CC(C)C1NC(=O)[C@H]1CC[C@@H](C(=O)[O-])C1	REAL300004370449	0	56	0.0	-81.74	412.11	11.44	-70.30
CC1C[NH+](CC2=CC=CC=C2)CC(C)C1NC(=O)C1=CC=CC(CC(=O)[O-])=C1	REAL300004370450	0	56	0.0	-79.93	418.60	12.16	-67.77
CC1C[NH+](CC2=CC=CC=C2)CC(C)C1NC(=O)C1=C(CC(=O)[O-])OC=C1	REAL300004370451	0	53	0.0	-83.76	402.36	10.79	-72.97
CC1=COC(CC(=O)[O-])=C1C(=O)NC1C(C)C[NH+](CC2=CC=CC=C2)CC1C	REAL300004370452	0	56	0.0	-65.32	423.19	10.81	-54.51
CC1C[NH+](CC2=CC=CC=C2)CC(C)C1NC(=O)C1=CC(C(=O)[O-])=CC=N1	REAL300004370453	0	52	0.0	-78.74	397.52	10.17	-68.57
CC1C[NH+](CC2=CC=CC=C2)CC(C)C1NC(=O)CC1CCC(C(=O)[O-])CC1	REAL300004370454	0	62	0.0	-81.58	450.04	12.91	-68.67
CC1C[NH+](CC2=CC=CC=C2)CC(C)C1NC(=O)CC(C)(C)CC(=O)[O-]	REAL300004370455	0	58	0.0	-77.04	414.42	10.86	-66.18
CC1C[NH+](CC2=CC=CC=C2)CC(C)C1NC(=O)CCCC(=O)[O-]	REAL300004370456	0	52	0.0	-79.84	392.07	10.04	-69.80
CC(CC(=O)[O-])CC(=O)NC1C(C)C[NH+](CC2=CC=CC=C2)CC1C	REAL300004370457	0	55	0.0	-78.86	404.68	10.49	-68.37
CC1C[NH+](CC2=CC=CC=C2)CC(C)C1NC(=O)C1=NOC(C(=O)[O-])=C1	REAL300004370458	0	49	0.0	-67.69	380.79	9.45	-58.24
CC1=C(C(=O)NC2C(C)C[NH+](CC3=CC=CC=C3)CC2C)C=C(C(=O)[O-])O1	REAL300004370459	0	53	0.0	-72.70	408.44	10.59	-62.11
CC1=C(C(=O)[O-])OC(C(=O)NC2C(C)C[NH+](CC3=CC=CC=C3)CC2C)=C1	REAL300004370460	0	53	0.0	-68.93	400.43	10.33	-58.60
CC1C[NH+](CC2=CC=CC=C2)CC(C)C1NC(=O)CN1C=C(C(=O)[O-])C=N1	REAL300004370461	0	53	0.0	-90.80	406.67	10.02	-80.78
CC1C[NH+](CC2=CC=CC=C2)CC(C)C1NC(=O)C1=CC=C(C=CC(=O)[O-])O1	REAL300004370462	0	54	0.0	-67.64	419.46	11.45	-56.19
CC1C[NH+](CC2=CC=CC=C2)CC(C)C1NC(=O)C1=CC=C(OCC(=O)[O-])C=C1	REAL300004370463	0	57	0.0	-80.51	430.88	12.16	-68.35
CC1C[NH+](CC2=CC=CC=C2)CC(C)C1NC(=O)CCSCC(=O)[O-]	REAL300004370464	0	53	0.0	-75.96	415.10	10.62	-65.34
CC1C[NH+](CC2=CC=CC=C2)CC(C)C1NC(=O)C1=CC=C(C(=O)[O-])C=N1	REAL300004370465	0	52	0.0	-69.22	393.49	9.61	-59.61
CC1C[NH+](CC2=CC=CC=C2)CC(C)C1NC(=O)COCC(=O)[O-]	REAL300004370466	0	50	0.0	-82.36	384.20	9.19	-73.17
CC1C[NH+](CC2=CC=CC=C2)CC(C)C1NC(=O)C1=CC(C(=O)[O-])=NN1C	REAL300004370467	0	53	0.0	-73.90	401.56	9.56	-64.34
C[C@@H]1C[C@H](C(=O)NC2C(C)C[NH+](CC3=CC=CC=C3)CC2C)O[C@H]1C(=O)[O-]	REAL300004370468	0	57	0.0	-84.94	427.52	10.84	-74.10
CC1C[NH+](CC2=CC=CC=C2)CC(C)C1NC(=O)C1=CC=C(CC(=O)[O-])C=C1	REAL300004370469	0	56	0.0	-75.72	418.23	12.12	-63.60
CC1C[NH+](CC2=CC=CC=C2)CC(C)C1NC(=O)C1=CC=C(C=CC(=O)[O-])C=C1	REAL300004370470	0	57	0.0	-81.98	431.95	13.17	-68.81
CC1C[NH+](CC2=CC=CC=C2)CC(C)C1NC(=O)C=CC1=CC(C(=O)[O-])=CO1	REAL300004370471	0	54	0.0	-78.11	424.32	11.42	-66.69
CC1C[NH+](CC2=CC=CC=C2)CC(C)C1NC(=O)C=CC1=CC=C(C(=O)[O-])O1	REAL300004370472	0	54	0.0	-75.23	425.85	11.79	-63.44
CC1C[NH+](CC2=CC=CC=C2)CC(C)C1NC(=O)[C@H]1CC[C@@H](C(=O)[O-])C1	REAL300004370473	0	56	0.0	-81.74	412.11	11.44	-70.30
CC1=CC=C(C(=O)NC2C(C)C[NH+](CC3=CC=CC=C3)CC2C)C=C1C(=O)[O-]	REAL300004370474	0	56	0.0	-88.04	425.25	12.61	-75.43
CC1C[NH+](CC2=CC=CC=C2)CC(C)C1NC(=O)C1=CN=CC(C(=O)[O-])=C1	REAL300004370475	0	52	0.0	-79.36	391.58	9.61	-69.75
CC1=NC=C(C(=O)[O-])C=C1C(=O)NC1C(C)C[NH+](CC2=CC=CC=C2)CC1C	REAL300004370476	0	55	0.0	-67.58	416.65	10.85	-56.73
CC1C[NH+](CC2=CC=CC=C2)CC(C)C1NC(=O)CN1C=CC(C(=O)[O-])=N1	REAL300004370477	0	53	0.0	-91.96	402.17	9.52	-82.44
CC1C[NH+](CC2=CC=CC=C2)CC(C)C1NC(=O)CCCN1C=CC(C(=O)[O-])=N1	REAL300004370478	0	59	0.0	-94.45	454.93	11.51	-82.94
CC1C[NH+](CC2=CC=CC=C2)CC(C)C1NC(=O)[C@H]1CC[C@H]1C(=O)[O-]	REAL300004370479	0	53	0.0	-64.22	389.28	10.19	-54.03
CC1C[NH+](CC2=CC=CC=C2)CC(C)C1NC(=O)[C@H]1CC[C@@H](CCC(=O)[O-])O1	REAL300004370480	0	60	0.0	-81.23	439.89	11.20	-70.03
CC1C[NH+](CC2=CC=CC=C2)CC(C)C1NC(=O)CC[C@@H]1C[C@H](C(=O)[O-])CO1	REAL300004370481	0	60	0.0	-77.25	447.68	10.70	-66.55
CC1C[NH+](CC2=CC=CC=C2)CC(C)C1NC(=O)[C@H]1CC[C@H]1C(=O)[O-]	REAL300004370482	0	53	0.0	-64.22	389.28	10.19	-54.03
CC1C[NH+](CC2=CC=CC=C2)CC(C)C1NC(=O)[C@H]1C[C@H]1C(=O)[O-]	REAL300004370483	0	50	0.0	-76.44	379.18	10.45	-65.99
CC1=C(C(=O)NC2C(C)C[NH+](CC3=CC=CC=C3)CC2C)OC(C(=O)[O-])=C1	REAL300004370484	0	53	0.0	-64.38	404.15	10.95	-53.43
CC1C[NH+](CC2=CC=CC=C2)CC(C)C1NC(=O)[C@@H]1C2C=CC(CC2)[C@@H]1C(=O)[O-]	REAL300004370485	0	61	0.0	-61.71	422.57	12.51	-49.20
CCC(C(=O)[O-])C(=O)NC1C(C)C[NH+](CC2=CC=CC=C2)CC1C	REAL300004370486	0	52	0.0	-65.45	390.06	9.88	-55.57
CC(C)C(C(=O)[O-])C(=O)NC1C(C)C[NH+](CC2=CC=CC=C2)CC1C	REAL300004370487	0	55	0.0	-61.39	400.65	10.52	-50.87
CC1C[NH+](CC2=CC=CC=C2)CC(C)C1NC(=O)[C@H]1CCCC[C@H]1C(=O)[O-]	REAL300004370488	0	59	0.0	-79.58	412.37	11.85	-67.73
CC1C[NH+](CC2=CC=CC=C2)CC(C)C1NC(=O)CN1CCCC(C(=O)[O-])C1	REAL300004370489	1	61	0.0	-76.61	439.48	9.97	-66.64
CC1C[NH+](CC2=CC=CC=C2)CC(C)C1NC(=O)[C@@H]1C[C@H]1C(=O)[O-]	REAL300004370490	0	50	0.0	-74.69	381.62	10.48	-64.21
CC1C[NH+](CC2=CC=CC=C2)CC(C)C1NC(=O)C1CC2(CC2C(=O)[O-])C1	REAL300004370491	0	57	0.0	-81.22	423.15	13.12	-68.10
CC1C[NH+](CC2=CC=CC=C2)CC(C)C1NC(=O)[C@H]1C[C@@H](C(=O)[O-])C1	REAL300004370492	0	53	0.0	-78.75	397.33	10.97	-67.78
CC(C)[C@@]1(C(=O)[O-])C[C@@H]1C(=O)NC1C(C)C[NH+](CC2=CC=CC=C2)CC1C	REAL300004370493	0	59	0.0	-79.11	429.65	12.58	-66.53
CC1=CC=C(C(=O)[O-])C=C1C(=O)NC1C(C)C[NH+](CC2=CC=CC=C2)CC1C	REAL300004370494	0	56	0.0	-69.38	421.25	12.66	-56.72
CC1C[NH+](CC2=CC=CC=C2)CC(C)C1NC(=O)C1CC(C)(C(=O)[O-])C1	REAL300004370495	0	56	0.0	-70.44	409.44	11.34	-59.10
CC1C[NH+](CC2=CC=CC=C2)CC(C)C1NC(=O)C1=CC(C(=O)[O-])=NN1	REAL300004370496	0	50	0.0	-82.92	389.06	8.39	-74.53
CC1=C(C(=O)[O-])C=NC=C1C(=O)NC1C(C)C[NH+](CC2=CC=CC=C2)CC1C	REAL300004370497	0	55	0.0	-77.75	410.85	10.75	-67.00
CCCC(C(=O)[O-])C(=O)NC1C(C)C[NH+](CC2=CC=CC=C2)CC1C	REAL300004370498	0	55	0.0	-65.72	411.56	10.66	-55.06
CC1=CC(C(=O)[O-])=CC=C1C(=O)NC1C(C)C[NH+](CC2=CC=CC=C2)CC1C	REAL300004370499	0	56	0.0	-80.48	415.90	12.55	-67.93
CC1C[NH+](CC2=CC=CC=C2)CC(C)C1NC(=O)C1CC2(CC(C(=O)[O-])C2)C1	REAL300004370500	0	60	0.0	-80.35	446.19	12.30	-68.05
COC1=CC(C(=O)[O-])=NC(C(=O)NC2C(C)C[NH+](CC3=CC=CC=C3)CC2C)=C1	REAL300004370501	0	56	0.0	-66.75	433.05	9.58	-57.17
CC1C[NH+](CC2=CC=CC=C2)CC(C)C1NC(=O)C1=CC=C(C(=O)[O-])N1C	REAL300004370502	0	54	0.0	-77.17	399.10	10.53	-66.64
CC1C[NH+](CC2=CC=CC=C2)CC(C)C1NC(=O)C1=CC=C(CCC(=O)[O-])C=C1	REAL300004370503	0	59	0.0	-77.10	439.63	12.93	-64.17
CC1C[NH+](CC2=CC=CC=C2)CC(C)C1NC(=O)CC1(CC(=O)[O-])CC1	REAL300004370504	0	56	0.0	-70.09	416.75	11.72	-58.37
CC1C[NH+](CC2=CC=CC=C2)CC(C)C1NC(=O)C1=CSC(C(=O)[O-])=N1	REAL300004370505	0	49	0.0	-59.56	389.59	9.02	-50.54
COC(C(=O)[O-])C(=O)NC1C(C)C[NH+](CC2=CC=CC=C2)CC1C	REAL300004370506	0	50	0.0	-66.71	380.64	9.07	-57.64
CC1C[NH+](CC2=CC=CC=C2)CC(C)C1NC(=O)[C@@]1(C)C[C@H]1C(=O)[O-]	REAL300004370507	0	53	0.0	-79.86	400.33	10.87	-68.99
CC1=C(C(=O)NC2C(C)C[NH+](CC3=CC=CC=C3)CC2C)C=C(C(=O)[O-])S1	REAL300004370508	0	53	0.0	-69.83	415.63	11.83	-58.00
CC1C[NH+](CC2=CC=CC=C2)CC(C)C1NC(=O)CCC1=CC=CN=C1C(=O)[O-]	REAL300004370509	0	58	0.0	-79.24	438.81	11.43	-67.81
CC(C(=O)[O-])C(=O)NC1C(C)C[NH+](CC2=CC=CC=C2)CC1C	REAL300004370510	0	49	0.0	-77.53	357.14	9.89	-67.64
CC1C[NH+](CC2=CC=CC=C2)CC(C)C1NC(=O)/C=C/C1=CC=C(C(=O)[O-])C=C1	REAL300004370511	0	57	0.0	-81.67	439.72	13.17	-68.50
CC1C[NH+](CC2=CC=CC=C2)CC(C)C1NC(=O)C1=CC2=C(N1)C(C(=O)[O-])=CO2	REAL300004370512	0	54	0.0	-68.71	416.47	10.04	-58.67
CC1=C(C(=O)[O-])C=CC=C1C(=O)NC1C(C)C[NH+](CC2=CC=CC=C2)CC1C	REAL300004370513	0	56	0.0	-84.28	415.36	12.55	-71.73
CC1C[NH+](CC2=CC=CC=C2)CC(C)C1NC(=O)C=CC1=CC=C(C(=O)[O-])N=C1	REAL300004370514	0	56	0.0	-83.16	435.54	11.39	-71.77
CC1C[NH+](CC2=CC=CC=C2)CC(C)C1NC(=O)C1=CC(C(=O)[O-])=CS1	REAL300004370515	0	50	0.0	-82.67	398.42	10.99	-71.68
CC1C[NH+](CC2=CC=CC=C2)CC(C)C1NC(=O)[C@@H]1[C@H]2CC[C@H](O2)[C@@H]1C(=O)[O-]	REAL300004370516	0	58	0.0	-64.49	415.84	9.78	-54.71
CC(C)[C@]1(C(=O)NC2C(C)C[NH+](CC3=CC=CC=C3)CC2C)C[C@H]1C(=O)[O-]	REAL300004370517	0	59	0.0	-84.03	435.25	12.63	-71.40
CC1=CC(C(=O)[O-])=CC=C1CC(=O)NC1C(C)C[NH+](CC2=CC=CC=C2)CC1C	REAL300004370518	0	59	0.0	-85.91	435.69	12.43	-73.48
CC1C[NH+](CC2=CC=CC=C2)CC(C)C1NC(=O)CC1=CC(C(=O)[O-])=CS1	REAL300004370519	0	53	0.0	-81.01	412.31	11.16	-69.85
CC1C[NH+](CC2=CC=CC=C2)CC(C)C1NC(=O)CC1=CC=C(C(=O)[O-])C(F)=C1	REAL300004370520	0	56	0.0	-96.58	429.14	12.57	-84.01
CC1C[NH+](CC2=CC=CC=C2)CC(C)C1NC(=O)[C@H]1[C@@H](C(=O)[O-])C1(C)C	REAL300004370521	0	56	0.0	-65.29	411.56	11.46	-53.83
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CN(C)C1=CC=CC(C2CCCN2C(=O)C[N@@H+]2CCCC(C(=O)[O-])C2)=C1	REAL300004370710	0	55	0.0	-50.62	403.31	11.20	-39.42
CN(C)C1=CC=CC(C2CCCN2C(=O)C[N@H+]2CCCC(C(=O)[O-])C2)=C1	REAL300004370710	1	55	0.0	-48.36	409.50	11.22	-37.14
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O=C([O-])COC1=CC=CC(C(=O)N2CCC[N@@H+](C3CCOCC3)CC2)=C1	REAL300004370752	0	52	0.0	-80.79	379.91	8.75	-72.04
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O=C([O-])C1=CC=CC(C(=O)N2CCC[N@H+](C3CCOCC3)CC2)=C1	REAL300004370753	1	48	0.0	-77.66	351.83	8.65	-69.01
O=C([O-])C1=CC=C(C(=O)N2CCC[N@@H+](C3CCOCC3)CC2)S1	REAL300004370754	0	45	0.0	-73.63	335.86	7.30	-66.33
O=C([O-])C1=CC=C(C(=O)N2CCC[N@H+](C3CCOCC3)CC2)S1	REAL300004370754	1	45	0.0	-68.89	338.49	7.51	-61.38
O=C([O-])C1=CC=CC(C(=O)N2CCC[N@@H+](C3CCOCC3)CC2)=N1	REAL300004370755	0	47	0.0	-53.07	340.59	7.85	-45.22
O=C([O-])C1=CC=CC(C(=O)N2CCC[N@H+](C3CCOCC3)CC2)=N1	REAL300004370755	1	47	0.0	-46.87	345.40	7.97	-38.90
CC(SC1=CC=CC=C1C(=O)N1CCC[N@@H+](C2CCOCC2)CC1)C(=O)[O-]	REAL300004370756	0	55	0.0	-66.93	409.73	10.45	-56.48
CC(SC1=CC=CC=C1C(=O)N1CCC[N@H+](C2CCOCC2)CC1)C(=O)[O-]	REAL300004370756	1	55	0.0	-89.41	397.46	9.99	-79.42
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CC1=CC(C(=O)N2CCC[N@@H+](C3CCOCC3)CC2)=CC(C)=C1OCC(=O)[O-]	REAL300004370765	0	58	0.0	-75.89	426.70	10.45	-65.44
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CC(C)(CC(=O)[O-])CC(=O)N1CCC[N@@H+](C2CCOCC2)CC1	REAL300004370770	0	53	0.0	-72.48	361.62	8.45	-64.03
CC(C)(CC(=O)[O-])CC(=O)N1CCC[N@H+](C2CCOCC2)CC1	REAL300004370770	1	53	0.0	-72.46	361.69	8.45	-64.01
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O=C([O-])C12CCC(C(=O)N3CCC[N@@H+](C4CCOCC4)CC3)(CC1)C2	REAL300004370787	0	55	0.0	-86.80	376.52	8.90	-77.90
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COC1=CC(C(=O)[O-])=NC(C(=O)N2CCC[N@H+](C3CCOCC3)CC2)=C1	REAL300004370843	1	51	0.0	-45.80	373.89	7.29	-38.51
CN1C(C(=O)[O-])=CC=C1C(=O)N1CCC[N@@H+](C2CCOCC2)CC1	REAL300004370844	0	49	0.0	-76.54	348.89	7.70	-68.84
CN1C(C(=O)[O-])=CC=C1C(=O)N1CCC[N@H+](C2CCOCC2)CC1	REAL300004370844	1	49	0.0	-75.52	355.50	7.92	-67.60
O=C([O-])C1(C(=O)N2CCC[N@@H+](C3CCOCC3)CC2)CC=CC1	REAL300004370845	0	49	0.0	-60.82	337.30	7.87	-52.95
O=C([O-])C1(C(=O)N2CCC[N@H+](C3CCOCC3)CC2)CC=CC1	REAL300004370845	1	49	0.0	-52.64	337.49	7.69	-44.95
O=C([O-])CCC1=CC=C(C(=O)N2CCC[N@@H+](C3CCOCC3)CC2)C=C1	REAL300004370846	0	54	0.0	-75.42	392.37	10.05	-65.37
O=C([O-])CCC1=CC=C(C(=O)N2CCC[N@H+](C3CCOCC3)CC2)C=C1	REAL300004370846	1	54	0.0	-73.35	394.12	10.20	-63.15
CC1=NNC(C(=O)N2CCC[N@@H+](C3CCOCC3)CC2)=C1C(=O)[O-]	REAL300004370847	0	48	0.0	-66.70	353.52	5.42	-61.28
CC1=NNC(C(=O)N2CCC[N@H+](C3CCOCC3)CC2)=C1C(=O)[O-]	REAL300004370847	1	48	0.0	-67.18	352.76	5.41	-61.77
CC1=C(C(=O)[O-])C(C(=O)N2CCC[N@@H+](C3CCOCC3)CC2)=NN1	REAL300004370847	1	48	0.0	-82.40	343.51	7.08	-75.32
CC1=C(C(=O)[O-])C(C(=O)N2CCC[N@H+](C3CCOCC3)CC2)=NN1	REAL300004370847	1	48	0.0	-78.88	346.27	7.25	-71.63
O=C([O-])CC1(CC(=O)N2CCC[N@@H+](C3CCOCC3)CC2)CC1	REAL300004370848	0	51	0.0	-72.63	364.00	8.60	-64.03
O=C([O-])CC1(CC(=O)N2CCC[N@H+](C3CCOCC3)CC2)CC1	REAL300004370848	1	51	0.0	-63.14	364.23	8.60	-54.54
O=C([O-])C1C(F)(F)C12CC(C(=O)N1CCC[N@@H+](C3CCOCC3)CC1)C2	REAL300004370849	0	52	0.0	-75.42	385.04	9.43	-65.99
O=C([O-])C1C(F)(F)C12CC(C(=O)N1CCC[N@H+](C3CCOCC3)CC1)C2	REAL300004370849	1	52	0.0	-81.39	385.75	9.43	-71.96
O=C([O-])C1=NC(C(=O)N2CCC[N@@H+](C3CCOCC3)CC2)=CS1	REAL300004370850	0	44	0.0	-54.00	335.11	6.81	-47.19
O=C([O-])C1=NC(C(=O)N2CCC[N@H+](C3CCOCC3)CC2)=CS1	REAL300004370850	1	44	0.0	-53.94	335.14	6.79	-47.15
COC(C(=O)[O-])C(=O)N1CCC[N@@H+](C2CCOCC2)CC1	REAL300004370851	0	45	0.0	-63.61	320.19	6.16	-57.45
COC(C(=O)[O-])C(=O)N1CCC[N@H+](C2CCOCC2)CC1	REAL300004370851	1	45	0.0	-65.92	321.42	6.18	-59.74
C[C@]1(C(=O)N2CCC[N@@H+](C3CCOCC3)CC2)C[C@H]1C(=O)[O-]	REAL300004370852	0	48	0.0	-79.39	333.64	8.45	-70.94
C[C@]1(C(=O)N2CCC[N@H+](C3CCOCC3)CC2)C[C@H]1C(=O)[O-]	REAL300004370852	1	48	0.0	-79.50	338.37	8.37	-71.13
CC1=C(C(=O)N2CCC[N@@H+](C3CCOCC3)CC2)C=C(C(=O)[O-])S1	REAL300004370853	0	48	0.0	-67.47	363.90	8.54	-58.93
CC1=C(C(=O)N2CCC[N@H+](C3CCOCC3)CC2)C=C(C(=O)[O-])S1	REAL300004370853	1	48	0.0	-70.51	363.73	8.39	-62.12
O=C([O-])C1=CC2=C(S1)SC(C(=O)N1CCC[N@@H+](C3CCOCC3)CC1)=C2	REAL300004370854	0	48	0.0	-86.45	371.28	8.69	-77.76
O=C([O-])C1=CC2=C(S1)SC(C(=O)N1CCC[N@H+](C3CCOCC3)CC1)=C2	REAL300004370854	1	48	0.0	-83.03	374.49	8.93	-74.10
COC1=CC(C(=O)[O-])=C(Cl)C(C(=O)N2CCC[N@@H+](C3CCOCC3)CC2)=C1	REAL300004370855	0	52	0.0	-74.84	390.46	8.13	-66.71
COC1=CC(C(=O)[O-])=C(Cl)C(C(=O)N2CCC[N@H+](C3CCOCC3)CC2)=C1	REAL300004370855	1	52	0.0	-73.52	391.19	8.17	-65.35
CC1=C(C(=O)[O-])C=CC(F)=C1C(=O)N1CCC[N@@H+](C2CCOCC2)CC1	REAL300004370856	0	51	0.0	-71.58	378.98	9.23	-62.35
CC1=C(C(=O)[O-])C=CC(F)=C1C(=O)N1CCC[N@H+](C2CCOCC2)CC1	REAL300004370856	1	51	0.0	-66.17	373.09	9.27	-56.90
O=C([O-])C1=C2C=C(C(=O)N3CCC[N@@H+](C4CCOCC4)CC3)SC2=CC=C1	REAL300004370857	0	51	0.0	-95.21	376.67	9.40	-85.81
O=C([O-])C1=C2C=C(C(=O)N3CCC[N@H+](C4CCOCC4)CC3)SC2=CC=C1	REAL300004370857	1	51	0.0	-92.94	379.94	9.65	-83.29
O=C([O-])C1=NC=CC=C1CCC(=O)N1CCC[N@@H+](C2CCOCC2)CC1	REAL300004370858	0	53	0.0	-66.85	385.64	8.49	-58.36
O=C([O-])C1=NC=CC=C1CCC(=O)N1CCC[N@H+](C2CCOCC2)CC1	REAL300004370858	1	53	0.0	-68.01	386.14	8.48	-59.53
O=C([O-])C12CC(C(=O)N3CCC[N@@H+](C4CCOCC4)CC3)(C1)OC2	REAL300004370859	0	50	0.0	-68.46	355.43	6.71	-61.75
O=C([O-])C12CC(C(=O)N3CCC[N@H+](C4CCOCC4)CC3)(C1)OC2	REAL300004370859	1	50	0.0	-68.29	357.79	6.84	-61.45
O=C([O-])C1=CC=C(/C=C/C(=O)N2CCC[N@@H+](C3CCOCC3)CC2)C=C1	REAL300004370860	0	52	0.0	-82.41	386.14	10.16	-72.25
O=C([O-])C1=CC=C(/C=C/C(=O)N2CCC[N@H+](C3CCOCC3)CC2)C=C1	REAL300004370860	1	52	0.0	-81.82	386.23	10.20	-71.62
CC1CC1(C(=O)[O-])C(=O)N1CCC[N@@H+](C2CCOCC2)CC1	REAL300004370861	0	48	0.0	-58.44	341.06	7.74	-50.70
CC1CC1(C(=O)[O-])C(=O)N1CCC[N@H+](C2CCOCC2)CC1	REAL300004370861	1	48	0.0	-48.85	334.97	7.50	-41.35
O=C([O-])C1(C(=O)N2CCC[N@@H+](C3CCOCC3)CC2)CC2(CCC2)C1	REAL300004370862	0	55	0.0	-57.33	376.97	9.23	-48.10
O=C([O-])C1(C(=O)N2CCC[N@H+](C3CCOCC3)CC2)CC2(CCC2)C1	REAL300004370862	1	55	0.0	-49.29	375.80	9.07	-40.22
CN1N=CC(C(=O)[O-])=C1C(=O)N1CCC[N@@H+](C2CCOCC2)CC1	REAL300004370863	0	48	0.0	-79.52	356.07	6.28	-73.24
CN1N=CC(C(=O)[O-])=C1C(=O)N1CCC[N@H+](C2CCOCC2)CC1	REAL300004370863	1	48	0.0	-62.71	358.81	6.31	-56.40
O=C([O-])C1=CSC2=C1NC(C(=O)N1CCC[N@@H+](C3CCOCC3)CC1)=C2	REAL300004370864	0	49	0.0	-65.03	367.99	8.27	-56.76
O=C([O-])C1=CSC2=C1NC(C(=O)N1CCC[N@H+](C3CCOCC3)CC1)=C2	REAL300004370864	1	49	0.0	-58.55	370.67	8.34	-50.21
O=C([O-])C1=CC2=C(C=C(C(=O)N3CCC[N@@H+](C4CCOCC4)CC3)N2)S1	REAL300004370865	0	49	0.0	-77.09	374.29	8.35	-68.74
O=C([O-])C1=CC2=C(C=C(C(=O)N3CCC[N@H+](C4CCOCC4)CC3)N2)S1	REAL300004370865	1	49	0.0	-78.73	372.42	8.20	-70.53
O=C([O-])C1=COC2=C1NC(C(=O)N1CCC[N@@H+](C3CCOCC3)CC1)=C2	REAL300004370866	0	49	0.0	-68.91	363.28	7.22	-61.69
O=C([O-])C1=COC2=C1NC(C(=O)N1CCC[N@H+](C3CCOCC3)CC1)=C2	REAL300004370866	1	49	0.0	-67.40	365.44	7.39	-60.01
CC1=C(C(=O)[O-])C=CC=C1C(=O)N1CCC[N@@H+](C2CCOCC2)CC1	REAL300004370867	0	51	0.0	-77.24	363.09	9.02	-68.22
CC1=C(C(=O)[O-])C=CC=C1C(=O)N1CCC[N@H+](C2CCOCC2)CC1	REAL300004370867	1	51	0.0	-74.74	365.05	9.19	-65.55
O=C([O-])C1=CC=C(C=CC(=O)N2CCC[N@@H+](C3CCOCC3)CC2)C=N1	REAL300004370868	0	51	0.0	-84.15	380.14	8.26	-75.89
O=C([O-])C1=CC=C(C=CC(=O)N2CCC[N@H+](C3CCOCC3)CC2)C=N1	REAL300004370868	1	51	0.0	-83.77	379.93	8.25	-75.52
C=C1CCC1(C(=O)[O-])C(=O)N1CCC[N@@H+](C2CCOCC2)CC1	REAL300004370869	0	49	0.0	-60.08	349.20	8.05	-52.03
C=C1CCC1(C(=O)[O-])C(=O)N1CCC[N@H+](C2CCOCC2)CC1	REAL300004370869	1	49	0.0	-60.64	334.52	7.47	-53.17
O=C([O-])C1=CSC(C(=O)N2CCC[N@@H+](C3CCOCC3)CC2)=C1	REAL300004370870	0	45	0.0	-88.35	336.50	7.29	-81.06
O=C([O-])C1=CSC(C(=O)N2CCC[N@H+](C3CCOCC3)CC2)=C1	REAL300004370870	1	45	0.0	-88.35	337.33	7.37	-80.98
O=C([O-])[C@H]1[C@@H]2CC[C@@H](O2)[C@H]1C(=O)N1CCC[N@@H+](C2CCOCC2)CC1	REAL300004370871	0	53	0.0	-73.91	368.20	6.82	-67.09
O=C([O-])[C@H]1[C@@H]2CC[C@@H](O2)[C@H]1C(=O)N1CCC[N@H+](C2CCOCC2)CC1	REAL300004370871	1	53	0.0	-79.09	370.64	7.76	-71.33
O=C([O-])C1=CC=CC2=C(C(=O)N3CCC[N@@H+](C4CCOCC4)CC3)C=CC=C12	REAL300004370872	0	54	0.0	-78.29	391.34	10.72	-67.57
O=C([O-])C1=CC=CC2=C(C(=O)N3CCC[N@H+](C4CCOCC4)CC3)C=CC=C12	REAL300004370872	1	54	0.0	-79.65	389.70	10.56	-69.09
CC(C)[C@]1(C(=O)N2CCC[N@@H+](C3CCOCC3)CC2)C[C@H]1C(=O)[O-]	REAL300004370873	0	54	0.0	-46.62	365.37	8.18	-38.44
CC(C)[C@]1(C(=O)N2CCC[N@H+](C3CCOCC3)CC2)C[C@H]1C(=O)[O-]	REAL300004370873	1	54	0.0	-74.15	364.64	9.30	-64.85
CC1=CC(C(=O)[O-])=CC=C1CC(=O)N1CCC[N@@H+](C2CCOCC2)CC1	REAL300004370874	0	54	0.0	-88.31	393.92	10.17	-78.14
CC1=CC(C(=O)[O-])=CC=C1CC(=O)N1CCC[N@H+](C2CCOCC2)CC1	REAL300004370874	1	54	0.0	-87.36	393.96	10.16	-77.20
O=C([O-])C1=CSC(CC(=O)N2CCC[N@@H+](C3CCOCC3)CC2)=C1	REAL300004370875	0	48	0.0	-83.29	366.76	8.66	-74.63
O=C([O-])C1=CSC(CC(=O)N2CCC[N@H+](C3CCOCC3)CC2)=C1	REAL300004370875	1	48	0.0	-84.22	368.76	8.83	-75.39
O=C([O-])C1=CC=C(CC(=O)N2CCC[N@@H+](C3CCOCC3)CC2)C=C1F	REAL300004370876	0	51	0.0	-92.37	379.75	9.55	-82.82
O=C([O-])C1=CC=C(CC(=O)N2CCC[N@H+](C3CCOCC3)CC2)C=C1F	REAL300004370876	1	51	0.0	-88.59	381.74	9.73	-78.86
CC1(C)[C@H](C(=O)[O-])[C@@H]1C(=O)N1CCC[N@@H+](C2CCOCC2)CC1	REAL300004370877	0	51	0.0	-62.26	355.64	8.40	-53.86
CC1(C)[C@H](C(=O)[O-])[C@@H]1C(=O)N1CCC[N@H+](C2CCOCC2)CC1	REAL300004370877	1	51	0.0	-55.77	355.48	8.43	-47.34
O=C([O-])C1=C2CCCCC2=C(C(=O)N2CCC[N@@H+](C3CCOCC3)CC2)S1	REAL300004370878	0	55	0.0	-67.14	392.46	9.79	-57.35
O=C([O-])C1=C2CCCCC2=C(C(=O)N2CCC[N@H+](C3CCOCC3)CC2)S1	REAL300004370878	1	55	0.0	-72.15	393.01	9.82	-62.33
O=C([O-])C12CCC(C(=O)N3CCC[N@@H+](C4CCOCC4)CC3)(CC1)CC2	REAL300004370879	0	58	0.0	-77.77	387.17	9.31	-68.46
O=C([O-])C12CCC(C(=O)N3CCC[N@H+](C4CCOCC4)CC3)(CC1)CC2	REAL300004370879	1	58	0.0	-79.95	383.25	9.09	-70.86
CC1=CC=C(C2=CC=CN=C2)C=C1NC(=O)C[N@@H+]1CCCC(C(=O)[O-])C1	REAL300004371003	0	49	0.0	-52.92	377.23	9.81	-43.11
CC1=CC=C(C2=CC=CN=C2)C=C1NC(=O)C[N@H+]1CCCC(C(=O)[O-])C1	REAL300004371003	1	49	0.0	-53.52	372.45	9.87	-43.65
CC1=CC=CC=C1CNC1=CC=CC=C1NC(=O)C[N@@H+]1CCCC(C(=O)[O-])C1	REAL300004371131	0	55	0.0	-46.42	414.64	10.52	-35.90
CC1=CC=CC=C1CNC1=CC=CC=C1NC(=O)C[N@H+]1CCCC(C(=O)[O-])C1	REAL300004371131	1	55	0.0	-48.59	414.51	10.94	-37.65
C[NH+](C)CCOC1=CC(CNC(=O)C2=CC=C(C(=O)[O-])C=C2)=CC=N1	REAL300004371175	0	46	0.0	-71.57	380.78	6.30	-65.27
C[NH+](C)CCOC1=CC(CNC(=O)C2=CC=CC(OCC(=O)[O-])=C2)=CC=N1	REAL300004371176	0	50	0.0	-80.01	411.87	6.56	-73.45
C[NH+](C)CCOC1=CC(CNC(=O)C2=CC=CC(C(=O)[O-])=C2)=CC=N1	REAL300004371177	0	46	0.0	-82.66	380.79	6.28	-76.38
C[NH+](C)CCOC1=CC(CNC(=O)C2=CC=C(C(=O)[O-])S2)=CC=N1	REAL300004371178	0	43	0.0	-65.33	375.08	5.45	-59.88
C[NH+](C)CCOC1=CC(CNC(=O)C2=CC=CC(C(=O)[O-])=N2)=CC=N1	REAL300004371179	0	45	0.0	-62.01	378.90	4.55	-57.46
C[NH+](C)CCOC1=CC(CNC(=O)CCC2=CC=C(C(=O)[O-])C=C2)=CC=N1	REAL300004371180	0	52	0.0	-77.36	426.85	7.77	-69.59
C[NH+](C)CCOC1=CC(CNC(=O)C2=CC=NC(C(=O)[O-])=C2)=CC=N1	REAL300004371181	0	45	0.0	-84.15	376.88	4.52	-79.63
C[NH+](C)CCOC1=CC(CNC(=O)C=CC2=CC=C(C(=O)[O-])C=C2)=CC=N1	REAL300004371182	0	50	0.0	-76.56	415.31	7.47	-69.09
C[NH+](C)CCOC1=CC(CNC(=O)C2=CC(C(=O)[O-])=CC([N+](=O)[O-])=C2)=CC=N1	REAL300004371183	0	48	0.0	-71.58	408.94	6.95	-64.63
C[NH+](C)CCOC1=CC(CNC(=O)C2=CC(C(=O)[O-])=CC([N+](=O)[O-])=C2)=CC=N1	REAL300004371184	0	48	0.0	-71.58	408.94	6.95	-64.63
C[NH+](C)CCOC1=CC(CNC(=O)C2=CC=C(C(=O)[O-])O2)=CC=N1	REAL300004371185	0	43	0.0	-63.74	367.23	4.67	-59.07
C[NH+](C)CCOC1=CC(CNC(=O)CCC2=CC=CC=C2C(=O)[O-])=CC=N1	REAL300004371186	0	52	0.0	-75.02	418.21	7.51	-67.51
C[NH+](C)CCOC1=CC(CNC(=O)CC2=CC=CC(C(=O)[O-])=C2)=CC=N1	REAL300004371187	0	49	0.0	-84.98	405.46	6.95	-78.03
C[NH+](C)CCOC1=CC(CNC(=O)C2(C(=O)[O-])CC2)=CC=N1	REAL300004371188	0	43	0.0	-57.83	351.93	4.92	-52.91
C[NH+](C)CCOC1=CC(CNC(=O)C2(C(=O)[O-])CC2)=CC=N1	REAL300004371189	0	43	0.0	-57.83	351.93	4.92	-52.91
C[NH+](C)CCOC1=CC(CNC(=O)C2CCCC(C(=O)[O-])C2)=CC=N1	REAL300004371190	0	52	0.0	-82.08	400.39	6.36	-75.72
C[NH+](C)CCOC1=CC(CNC(=O)C2=CC=C(C(=O)[O-])N=C2)=CC=N1	REAL300004371191	0	45	0.0	-72.57	376.66	4.52	-68.05
C[NH+](C)CCOC1=CC(CNC(=O)C2=CC=C(C(=O)[O-])C=N2)=CC=N1	REAL300004371192	0	45	0.0	-64.75	378.19	4.55	-60.20
C[NH+](C)CCOC1=CC(CNC(=O)CC(C)(C)CC(=O)[O-])=CC=N1	REAL300004371193	0	51	0.0	-73.01	389.95	5.71	-67.30
C[NH+](C)CCOC1=CC(CNC(=O)C2=CC=C(C(=O)[O-])C=C2F)=CC=N1	REAL300004371194	0	46	0.0	-72.20	385.31	6.36	-65.84
C[NH+](C)CCOC1=CC(CNC(=O)C2=CN=C(C(=O)[O-])C=N2)=CC=N1	REAL300004371195	0	44	0.0	-66.66	373.77	2.69	-63.97
C[NH+](C)CCOC1=CC(CNC(=O)[C@H]2CC[C@H](C(=O)[O-])CC2)=CC=N1	REAL300004371196	0	52	0.0	-72.37	405.59	6.50	-65.87
C[NH+](C)CCOC1=CC(CNC(=O)C2CCC(C(=O)[O-])CC2)=CC=N1	REAL300004371197	0	52	0.0	-81.22	399.06	6.34	-74.88
C[NH+](C)CCOC1=CC(CNC(=O)CC2=CC=C(C(=O)[O-])C=C2)=CC=N1	REAL300004371198	0	49	0.0	-84.87	405.46	6.97	-77.90
C[NH+](C)CCOC1=CC(CNC(=O)CN2C=C(C(=O)[O-])N=N2)=CC=N1	REAL300004371199	0	45	0.0	-86.36	382.60	2.95	-83.41
CC1=NC(C(=O)NCC2=CC=NC(OCC[NH+](C)C)=C2)=CC=C1C(=O)[O-]	REAL300004371200	0	48	0.0	-64.57	394.40	5.07	-59.50
C[NH+](C)CCOC1=CC(CNC(=O)C2=CC=C(C(=O)[O-])C=C2)=CC=N1	REAL300004371201	0	46	0.0	-71.57	380.78	6.30	-65.27
C[NH+](C)CCOC1=CC(CNC(=O)[C@H]2CC[C@@H](C(=O)[O-])C2)=CC=N1	REAL300004371202	0	49	0.0	-79.42	388.13	5.88	-73.54
C[NH+](C)CCOC1=CC(CNC(=O)C2=CC=CC(CC(=O)[O-])=C2)=CC=N1	REAL300004371203	0	49	0.0	-77.82	402.97	7.05	-70.77
C[NH+](C)CCOC1=CC(CNC(=O)C2=C(CC(=O)[O-])OC=C2)=CC=N1	REAL300004371204	0	46	0.0	-79.04	383.23	5.19	-73.85
CC1=COC(CC(=O)[O-])=C1C(=O)NCC1=CC=NC(OCC[NH+](C)C)=C1	REAL300004371205	0	49	0.0	-74.87	410.07	5.82	-69.05
C[NH+](C)CCOC1=CC(CNC(=O)C2=CC(C(=O)[O-])=CC=N2)=CC=N1	REAL300004371206	0	45	0.0	-72.28	378.39	4.56	-67.72
C[NH+](C)CCOC1=CC(CNC(=O)C23CC(C(=O)[O-])(C2)C3)=CC=N1	REAL300004371207	0	47	0.0	-71.12	384.03	5.86	-65.26
C[NH+](C)CCOC1=CC(CNC(=O)C2(C(=O)[O-])CCC2)=CC=N1	REAL300004371208	0	46	0.0	-62.50	367.58	5.27	-57.23
C[NH+](C)CCOC1=CC(CNC(=O)C(C)(C)C(=O)[O-])=CC=N1	REAL300004371209	0	45	0.0	-77.21	360.54	5.54	-71.67
C[NH+](C)CCOC1=CC(CNC(=O)CC2CCC(C(=O)[O-])CC2)=CC=N1	REAL300004371210	0	55	0.0	-79.97	425.59	7.22	-72.75
C[NH+](C)CCOC1=CC(CNC(=O)C23CCC(C(=O)[O-])(CC2)C3)=CC=N1	REAL300004371211	0	53	0.0	-79.80	414.75	6.67	-73.13
C[NH+](C)CCOC1=CC(CNC(=O)C23CCC(C(=O)[O-])(CC2)CC3)=CC=N1	REAL300004371212	0	56	0.0	-74.00	424.35	7.18	-66.82
C[NH+](C)CCOC1=CC(CNC(=O)CC(C)(C)CC(=O)[O-])=CC=N1	REAL300004371213	0	51	0.0	-73.01	389.95	5.71	-67.30
C[NH+](C)CCOC1=CC(CNC(=O)CCCC(=O)[O-])=CC=N1	REAL300004371214	0	45	0.0	-76.52	367.59	4.89	-71.63
CC(CC(=O)[O-])CC(=O)NCC1=CC=NC(OCC[NH+](C)C)=C1	REAL300004371215	0	48	0.0	-75.53	380.20	5.33	-70.20
C[NH+](C)CCOC1=CC(CNC(=O)C2=CC=NC3=C(C(=O)[O-])C=NN32)=CC=N1	REAL300004371216	0	48	0.0	-73.49	402.65	5.59	-67.90
C[NH+](C)CCOC1=CC(CNC(=O)C2=C(CC(=O)[O-])C3=CC=CC=C3N2)=CC=N1	REAL300004371217	0	53	0.0	-81.99	432.93	6.99	-75.00
C[NH+](C)CCOC1=CC(CNC(=O)C2=NOC(C(=O)[O-])=C2)=CC=N1	REAL300004371218	0	42	0.0	-62.91	361.65	3.85	-59.06
C[NH+](C)CCOC1=CC(CNC(=O)C2(C(=O)[O-])CCCC2)=CC=N1	REAL300004371219	0	49	0.0	-65.30	384.95	5.96	-59.34
CC1=C(C(=O)NCC2=CC=NC(OCC[NH+](C)C)=C2)C=C(C(=O)[O-])O1	REAL300004371220	0	46	0.0	-65.44	383.92	5.45	-59.99
CC1=C(C(=O)[O-])OC(C(=O)NCC2=CC=NC(OCC[NH+](C)C)=C2)=C1	REAL300004371221	0	46	0.0	-61.76	385.14	5.25	-56.51
C[NH+](C)CCOC1=CC(CNC(=O)CN2C=C(C(=O)[O-])C=N2)=CC=N1	REAL300004371222	0	46	0.0	-82.69	387.52	4.44	-78.25
C[NH+](C)CCOC1=CC(CNC(=O)C2=CC=C(C=CC(=O)[O-])O2)=CC=N1	REAL300004371223	0	47	0.0	-66.87	400.34	5.86	-61.01
C[NH+](C)CCOC1=CC(CNC(=O)C2(C(=O)[O-])CC3(CCC3)C2)=CC=N1	REAL300004371224	0	53	0.0	-62.61	411.93	6.98	-55.63
C[NH+](C)CCOC1=CC(CNC(=O)C2=CC=C(OCC(=O)[O-])C=C2)=CC=N1	REAL300004371225	0	50	0.0	-72.39	411.79	6.57	-65.82
C[NH+](C)CCOC1=CC(CNC(=O)CCSCC(=O)[O-])=CC=N1	REAL300004371226	0	46	0.0	-70.93	390.62	5.49	-65.44
C[NH+](C)CCOC1=CC(CNC(=O)C2=CC=C(C(=O)[O-])C=N2)=CC=N1	REAL300004371227	0	45	0.0	-64.75	378.19	4.55	-60.20
C[NH+](C)CCOC1=CC(CNC(=O)COCC(=O)[O-])=CC=N1	REAL300004371228	0	43	0.0	-78.81	359.72	4.14	-74.67
CN1N=C(C(=O)[O-])C=C1C(=O)NCC1=CC=NC(OCC[NH+](C)C)=C1	REAL300004371229	0	46	0.0	-69.99	382.74	3.95	-66.04
C[C@@H]1C[C@H](C(=O)NCC2=CC=NC(OCC[NH+](C)C)=C2)O[C@H]1C(=O)[O-]	REAL300004371230	0	50	0.0	-78.41	403.15	5.80	-72.61
C[NH+](C)CCOC1=CC(CNC(=O)C(C)(C)CCC(=O)[O-])=CC=N1	REAL300004371231	0	51	0.0	-78.09	398.76	5.83	-72.26
C[NH+](C)CCOC1=CC(CNC(=O)C2=CC=C(CC(=O)[O-])C=C2)=CC=N1	REAL300004371232	0	49	0.0	-69.62	402.97	7.07	-62.55
C[NH+](C)CCOC1=CC(CNC(=O)C2=CC=C(C=CC(=O)[O-])C=C2)=CC=N1	REAL300004371233	0	50	0.0	-73.93	412.87	7.57	-66.36
C[NH+](C)CCOC1=CC(CNC(=O)C=CC2=CC(C(=O)[O-])=CO2)=CC=N1	REAL300004371234	0	47	0.0	-73.75	399.86	5.72	-68.03
C[NH+](C)CCOC1=CC(CNC(=O)C2=CC=CC=C2CCC(=O)[O-])=CC=N1	REAL300004371235	0	52	0.0	-81.18	416.15	7.82	-73.36
C[NH+](C)CCOC1=CC(CNC(=O)COCC2=C(C(=O)[O-])N=CO2)=CC=N1	REAL300004371236	0	49	0.0	-85.73	413.56	2.03	-83.70
C[NH+](C)CCOC1=CC(CNC(=O)C=CC2=CC=C(C(=O)[O-])O2)=CC=N1	REAL300004371237	0	47	0.0	-70.59	401.39	6.09	-64.50
C[NH+](C)CCOC1=CC(CNC(=O)[C@H]2CC[C@@H](C(=O)[O-])C2)=CC=N1	REAL300004371238	0	49	0.0	-79.42	388.13	5.88	-73.54
CC1=CC=C(C(=O)NCC2=CC=NC(OCC[NH+](C)C)=C2)C=C1C(=O)[O-]	REAL300004371239	0	49	0.0	-82.29	396.78	6.82	-75.47
C[NH+](C)CCOC1=CC(CNC(=O)C2=CN=CC(C(=O)[O-])=C2)=CC=N1	REAL300004371240	0	45	0.0	-74.11	375.95	4.51	-69.60
CC1=NC=C(C(=O)[O-])C=C1C(=O)NCC1=CC=NC(OCC[NH+](C)C)=C1	REAL300004371241	0	48	0.0	-60.06	392.23	5.15	-54.91
C[NH+](C)CCOC1=CC(CNC(=O)CN2C=CC(C(=O)[O-])=N2)=CC=N1	REAL300004371242	0	46	0.0	-92.93	386.86	4.46	-88.47
C[NH+](C)CCOC1=CC(CNC(=O)CCCN2C=CC(C(=O)[O-])=N2)=CC=N1	REAL300004371243	0	52	0.0	-93.31	430.47	5.83	-87.48
C[NH+](C)CCOC1=CC(CNC(=O)[C@H]2CC[C@H]2C(=O)[O-])=CC=N1	REAL300004371244	0	46	0.0	-68.98	368.94	5.14	-63.84
C[NH+](C)CCOC1=CC(CNC(=O)[C@H]2CC[C@@H](CCC(=O)[O-])O2)=CC=N1	REAL300004371245	0	53	0.0	-82.43	424.33	6.20	-76.23
C[NH+](C)CCOC1=CC(CNC(=O)CC[C@@H]2C[C@H](C(=O)[O-])CO2)=CC=N1	REAL300004371246	0	53	0.0	-74.04	423.59	5.08	-68.96
C[NH+](C)CCOC1=CC(CNC(=O)[C@H]2CC[C@H]2C(=O)[O-])=CC=N1	REAL300004371247	0	46	0.0	-68.98	368.94	5.14	-63.84
C[NH+](C)CCOC1=CC(CNC(=O)[C@H]2C[C@H]2C(=O)[O-])=CC=N1	REAL300004371248	0	43	0.0	-82.68	352.66	5.75	-76.93
CC1=C(C(=O)NCC2=CC=NC(OCC[NH+](C)C)=C2)OC(C(=O)[O-])=C1	REAL300004371249	0	46	0.0	-64.08	385.03	5.35	-58.73
C[NH+](C)CCOC1=CC(CNC(=O)[C@@H]2C3C=CC(CC3)[C@@H]2C(=O)[O-])=CC=N1	REAL300004371250	0	54	0.0	-72.55	412.34	7.35	-65.20
CCC(C(=O)[O-])C(=O)NCC1=CC=NC(OCC[NH+](C)C)=C1	REAL300004371251	0	45	0.0	-58.74	365.57	4.74	-54.00
CC(C)C(C(=O)[O-])C(=O)NCC1=CC=NC(OCC[NH+](C)C)=C1	REAL300004371252	0	48	0.0	-61.48	375.58	5.05	-56.43
C[NH+](C)CCOC1=CC(CNC(=O)[C@H]2CCCC[C@H]2C(=O)[O-])=CC=N1	REAL300004371253	0	52	0.0	-75.66	394.17	7.04	-68.62
C[NH+](C)CCOC1=CC(CNC(=O)CN2CCCC(C(=O)[O-])C2)=CC=N1	REAL300004371254	1	54	0.0	-76.59	414.94	3.96	-72.63
C[NH+](C)CCOC1=CC(CNC(=O)[C@@H]2C[C@H]2C(=O)[O-])=CC=N1	REAL300004371255	0	43	0.0	-71.27	357.15	4.81	-66.46
C[NH+](C)CCOC1=CC(CNC(=O)C2(C(=O)[O-])CC2C2=CC=CC=C2)=CC=N1	REAL300004371256	0	53	0.0	-56.54	420.74	8.31	-48.23
C[NH+](C)CCOC1=CC(CNC(=O)C2=C(CC(=O)[O-])C3=CC=CC=C3N2)=CC=N1	REAL300004371257	0	53	0.0	-81.99	432.93	6.99	-75.00
C[NH+](C)CCOC1=CC(CNC(=O)CN2C=C(C(=O)[O-])C3=CC=CC=C32)=CC=N1	REAL300004371258	0	53	0.0	-91.79	438.81	8.41	-83.38
C[NH+](C)CCOC1=CC(CNC(=O)C2CC3(CC3C(=O)[O-])C2)=CC=N1	REAL300004371259	0	50	0.0	-84.70	398.73	7.44	-77.26
C[NH+](C)CCOC1=CC(CNC(=O)[C@H]2C[C@@H](C(=O)[O-])C2)=CC=N1	REAL300004371260	0	46	0.0	-75.08	372.52	5.28	-69.80
CC(C)[C@@]1(C(=O)[O-])C[C@@H]1C(=O)NCC1=CC=NC(OCC[NH+](C)C)=C1	REAL300004371261	0	52	0.0	-83.09	410.48	7.48	-75.61
CC1=CC=C(C(=O)[O-])C=C1C(=O)NCC1=CC=NC(OCC[NH+](C)C)=C1	REAL300004371262	0	49	0.0	-65.01	396.69	6.94	-58.07
C[NH+](C)CCOC1=CC(CNC(=O)C2CC(C)(C(=O)[O-])C2)=CC=N1	REAL300004371263	0	49	0.0	-67.61	389.95	5.70	-61.91
C[NH+](C)CCOC1=CC(CNC(=O)C2=C(C(=O)[O-])SC=C2)=CC=N1	REAL300004371264	0	43	0.0	-82.46	368.57	6.22	-76.24
C[NH+](C)CCOC1=CC(CNC(=O)C2=CC(C(=O)[O-])=NN2)=CC=N1	REAL300004371265	0	43	0.0	-75.99	364.65	2.70	-73.29
CC1=C(C(=O)[O-])C=NC=C1C(=O)NCC1=CC=NC(OCC[NH+](C)C)=C1	REAL300004371266	0	48	0.0	-72.01	386.43	5.06	-66.95
CCCC(C(=O)[O-])C(=O)NCC1=CC=NC(OCC[NH+](C)C)=C1	REAL300004371267	0	48	0.0	-59.06	387.07	5.52	-53.54
CC1=CC(C(=O)[O-])=CC=C1C(=O)NCC1=CC=NC(OCC[NH+](C)C)=C1	REAL300004371268	0	49	0.0	-71.49	396.80	6.96	-64.53
C[NH+](C)CCOC1=CC(CNC(=O)C2=CC=C(C(=O)[O-])C=C2Cl)=CC=N1	REAL300004371269	0	46	0.0	-71.00	393.27	6.78	-64.22
C[NH+](C)CCOC1=CC(CNC(=O)C2CC3(CC(C(=O)[O-])C3)C2)=CC=N1	REAL300004371270	0	53	0.0	-75.12	421.74	7.15	-67.97
COC1=CC(C(=O)[O-])=NC(C(=O)NCC2=CC=NC(OCC[NH+](C)C)=C2)=C1	REAL300004371271	0	49	0.0	-59.89	408.64	3.87	-56.02
CN1C(C(=O)[O-])=CC=C1C(=O)NCC1=CC=NC(OCC[NH+](C)C)=C1	REAL300004371272	0	47	0.0	-72.60	383.35	5.50	-67.10
C[NH+](C)CCOC1=CC(CNC(=O)C2(C(=O)[O-])CC=CC2)=CC=N1	REAL300004371273	0	47	0.0	-64.76	377.26	5.81	-58.95
C[NH+](C)CCOC1=CC(CNC(=O)C2=CC=C(CCC(=O)[O-])C=C2)=CC=N1	REAL300004371274	0	52	0.0	-71.73	424.37	7.86	-63.87
CC1=NNC(C(=O)NCC2=CC=NC(OCC[NH+](C)C)=C2)=C1C(=O)[O-]	REAL300004371275	0	46	0.0	-77.29	376.34	4.09	-73.20
C[NH+](C)CCOC1=CC(CNC(=O)CC2(CC(=O)[O-])CC2)=CC=N1	REAL300004371276	0	49	0.0	-71.30	391.77	5.97	-65.33
C[NH+](C)CCOC1=CC(CNC(=O)C2CC3(C2)C(C(=O)[O-])C3(F)F)=CC=N1	REAL300004371277	0	50	0.0	-73.07	414.87	6.79	-66.28
C[NH+](C)CCOC1=CC(CNC(=O)C2=CSC(C(=O)[O-])=N2)=CC=N1	REAL300004371278	0	42	0.0	-59.45	370.46	3.42	-56.03
COC(C(=O)[O-])C(=O)NCC1=CC=NC(OCC[NH+](C)C)=C1	REAL300004371279	0	43	0.0	-64.08	356.16	4.02	-60.06
C[NH+](C)CCOC1=CC(CNC(=O)[C@@]2(C)C[C@H]2C(=O)[O-])=CC=N1	REAL300004371280	0	46	0.0	-81.44	374.39	5.74	-75.70
CC1=C(C(=O)NCC2=CC=NC(OCC[NH+](C)C)=C2)C=C(C(=O)[O-])S1	REAL300004371281	0	46	0.0	-62.85	390.04	6.13	-56.72
CC1=C(C(=O)[O-])C=CC(F)=C1C(=O)NCC1=CC=NC(OCC[NH+](C)C)=C1	REAL300004371282	0	49	0.0	-68.09	408.67	6.70	-61.39
C[NH+](C)CCOC1=CC(CNC(=O)C2=CC3=C(C(=O)[O-])C=CC=C3S2)=CC=N1	REAL300004371283	0	49	0.0	-83.05	415.96	7.55	-75.50
C[NH+](C)CCOC1=CC(CNC(=O)CCC2=CC=CN=C2C(=O)[O-])=CC=N1	REAL300004371284	0	51	0.0	-78.79	413.92	5.75	-73.04
C[NH+](C)CCOC1=CC(CNC(=O)C23CC(C(=O)[O-])(C2)CO3)=CC=N1	REAL300004371285	0	48	0.0	-68.21	391.34	3.78	-64.43
C[NH+](C)CCOC1=CC(CNC(=O)/C=C/C2=CC=C(C(=O)[O-])C=C2)=CC=N1	REAL300004371286	0	50	0.0	-76.70	415.30	7.47	-69.23
CC1CC1(C(=O)[O-])C(=O)NCC1=CC=NC(OCC[NH+](C)C)=C1	REAL300004371287	0	46	0.0	-57.99	367.26	5.57	-52.42
C[NH+](C)CCOC1=CC(CNC(=O)C2(C(=O)[O-])CC3(CCC3)C2)=CC=N1	REAL300004371288	0	53	0.0	-62.61	411.93	6.98	-55.63
CN1N=CC(C(=O)[O-])=C1C(=O)NCC1=CC=NC(OCC[NH+](C)C)=C1	REAL300004371289	0	46	0.0	-76.38	386.76	3.70	-72.68
C[NH+](C)CCOC1=CC(CNC(=O)C2=CC3=C(N2)C(C(=O)[O-])=CS3)=CC=N1	REAL300004371290	0	47	0.0	-66.23	405.96	5.29	-60.94
C[NH+](C)CCOC1=CC(CNC(=O)C2=CC3=C(C=C(C(=O)[O-])S3)N2)=CC=N1	REAL300004371291	0	47	0.0	-73.18	406.14	5.42	-67.76
C[NH+](C)CCOC1=CC(CNC(=O)C2=CC3=C(N2)C(C(=O)[O-])=CO3)=CC=N1	REAL300004371292	0	47	0.0	-64.74	397.31	4.43	-60.31
CC1=C(C(=O)[O-])C=CC=C1C(=O)NCC1=CC=NC(OCC[NH+](C)C)=C1	REAL300004371293	0	49	0.0	-79.11	390.94	6.84	-72.27
C[NH+](C)CCOC1=CC(CNC(=O)C=CC2=CC=C(C(=O)[O-])N=C2)=CC=N1	REAL300004371294	0	49	0.0	-77.79	411.08	5.69	-72.10
C=C1CCC1(C(=O)[O-])C(=O)NCC1=CC=NC(OCC[NH+](C)C)=C1	REAL300004371295	0	47	0.0	-61.79	379.78	5.82	-55.97
C[NH+](C)CCOC1=CC(CNC(=O)C2=CC(C(=O)[O-])=CS2)=CC=N1	REAL300004371296	0	43	0.0	-77.49	374.01	5.29	-72.20
C[NH+](C)CCOC1=CC(CNC(=O)[C@@H]2[C@H]3CC[C@H](O3)[C@@H]2C(=O)[O-])=CC=N1	REAL300004371297	0	51	0.0	-71.58	401.01	4.60	-66.98
C[NH+](C)CCOC1=CC(CNC(=O)C2=CC=CC3=C(C(=O)[O-])C=CC=C23)=CC=N1	REAL300004371298	0	52	0.0	-77.69	416.79	8.36	-69.33
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C[N@H+](CCO)CC1=CC(NC(=O)C2=CC=C(C(=O)[O-])C=C2Cl)=CC=C1Cl	REAL300004371656	1	44	0.0	-73.50	381.63	7.43	-66.07
C[N@@H+](CCO)CC1=CC(NC(=O)C2=CC=C(C(=O)[O-])C=C2Cl)=CC=C1Cl	REAL300004371656	1	44	0.0	-71.55	379.68	7.71	-63.84
C[N@H+](CCO)CC1=CC(NC(=O)C2CC3(CC(C(=O)[O-])C3)C2)=CC=C1Cl	REAL300004371657	1	51	0.0	-77.01	410.10	7.80	-69.21
C[N@@H+](CCO)CC1=CC(NC(=O)C2CC3(CC(C(=O)[O-])C3)C2)=CC=C1Cl	REAL300004371657	1	51	0.0	-75.90	408.07	8.07	-67.83
COC1=CC(C(=O)[O-])=NC(C(=O)NC2=CC=C(Cl)C(C[N@H+](C)CCO)=C2)=C1	REAL300004371658	1	47	0.0	-58.73	396.71	4.54	-54.19
COC1=CC(C(=O)[O-])=NC(C(=O)NC2=CC=C(Cl)C(C[N@@H+](C)CCO)=C2)=C1	REAL300004371658	1	47	0.0	-58.51	395.00	4.82	-53.69
CN1C(C(=O)[O-])=CC=C1C(=O)NC1=CC=C(Cl)C(C[N@H+](C)CCO)=C1	REAL300004371659	1	45	0.0	-75.51	372.10	6.15	-69.36
CN1C(C(=O)[O-])=CC=C1C(=O)NC1=CC=C(Cl)C(C[N@@H+](C)CCO)=C1	REAL300004371659	1	45	0.0	-66.63	367.76	6.63	-60.00
C[N@H+](CCO)CC1=CC(NC(=O)C2(C(=O)[O-])CC=CC2)=CC=C1Cl	REAL300004371660	1	45	0.0	-56.58	365.53	6.42	-50.16
C[N@@H+](CCO)CC1=CC(NC(=O)C2(C(=O)[O-])CC=CC2)=CC=C1Cl	REAL300004371660	1	45	0.0	-55.02	363.38	6.68	-48.34
C[N@H+](CCO)CC1=CC(NC(=O)C2=CC=C(CCC(=O)[O-])C=C2)=CC=C1Cl	REAL300004371661	1	50	0.0	-75.54	412.73	8.51	-67.03
C[N@@H+](CCO)CC1=CC(NC(=O)C2=CC=C(CCC(=O)[O-])C=C2)=CC=C1Cl	REAL300004371661	1	50	0.0	-72.43	410.78	8.78	-63.65
CC1=C(C(=O)[O-])C(C(=O)NC2=CC=C(Cl)C(C[N@H+](C)CCO)=C2)=NN1	REAL300004371662	1	44	0.0	-80.08	366.75	4.78	-75.30
CC1=C(C(=O)[O-])C(C(=O)NC2=CC=C(Cl)C(C[N@@H+](C)CCO)=C2)=NN1	REAL300004371662	1	44	0.0	-77.93	364.89	5.09	-72.84
C[N@H+](CCO)CC1=CC(NC(=O)CC2(CC(=O)[O-])CC2)=CC=C1Cl	REAL300004371663	1	47	0.0	-67.83	379.72	6.71	-61.12
C[N@@H+](CCO)CC1=CC(NC(=O)CC2(CC(=O)[O-])CC2)=CC=C1Cl	REAL300004371663	1	47	0.0	-69.79	379.55	6.80	-62.99
C[N@H+](CCO)CC1=CC(NC(=O)C2=CSC(C(=O)[O-])=N2)=CC=C1Cl	REAL300004371664	1	40	0.0	-59.84	358.82	4.07	-55.77
C[N@@H+](CCO)CC1=CC(NC(=O)C2=CSC(C(=O)[O-])=N2)=CC=C1Cl	REAL300004371664	1	40	0.0	-59.38	356.86	4.35	-55.03
COC(C(=O)[O-])C(=O)NC1=CC=C(Cl)C(C[N@H+](C)CCO)=C1	REAL300004371665	1	41	0.0	-57.02	344.26	4.56	-52.46
COC(C(=O)[O-])C(=O)NC1=CC=C(Cl)C(C[N@@H+](C)CCO)=C1	REAL300004371665	1	41	0.0	-58.28	342.33	4.86	-53.42
C[N@H+](CCO)CC1=CC(NC(=O)[C@@]2(C)C[C@H]2C(=O)[O-])=CC=C1Cl	REAL300004371666	1	44	0.0	-86.87	358.47	6.90	-79.97
C[N@@H+](CCO)CC1=CC(NC(=O)[C@@]2(C)C[C@H]2C(=O)[O-])=CC=C1Cl	REAL300004371666	1	44	0.0	-50.35	361.34	6.31	-44.04
CC1=C(C(=O)NC2=CC=C(Cl)C(C[N@H+](C)CCO)=C2)C=C(C(=O)[O-])S1	REAL300004371667	1	44	0.0	-64.40	378.42	6.78	-57.62
CC1=C(C(=O)NC2=CC=C(Cl)C(C[N@@H+](C)CCO)=C2)C=C(C(=O)[O-])S1	REAL300004371667	1	44	0.0	-63.38	376.47	7.05	-56.33
CC1=C(C(=O)[O-])C=CC(F)=C1C(=O)NC1=CC=C(Cl)C(C[N@H+](C)CCO)=C1	REAL300004371668	1	47	0.0	-65.82	397.12	7.34	-58.48
CC1=C(C(=O)[O-])C=CC(F)=C1C(=O)NC1=CC=C(Cl)C(C[N@@H+](C)CCO)=C1	REAL300004371668	1	47	0.0	-65.94	395.07	7.63	-58.31
C[N@H+](CCO)CC1=CC(NC(=O)CCC2=CC=CN=C2C(=O)[O-])=CC=C1Cl	REAL300004371669	1	49	0.0	-75.54	402.62	6.40	-69.14
C[N@@H+](CCO)CC1=CC(NC(=O)CCC2=CC=CN=C2C(=O)[O-])=CC=C1Cl	REAL300004371669	1	49	0.0	-71.29	400.86	6.69	-64.60
C[N@H+](CCO)CC1=CC(NC(=O)C23CC(C(=O)[O-])(C2)CO3)=CC=C1Cl	REAL300004371670	1	46	0.0	-68.34	379.43	4.50	-63.84
C[N@@H+](CCO)CC1=CC(NC(=O)C23CC(C(=O)[O-])(C2)CO3)=CC=C1Cl	REAL300004371670	1	46	0.0	-67.27	377.26	4.80	-62.47
CC(C(=O)[O-])C(=O)NC1=CC=C(Cl)C(C[N@H+](C)CCO)=C1	REAL300004371671	1	40	0.0	-75.18	330.45	5.50	-69.68
CC(C(=O)[O-])C(=O)NC1=CC=C(Cl)C(C[N@@H+](C)CCO)=C1	REAL300004371671	1	40	0.0	-74.94	328.51	5.79	-69.15
C[N@H+](CCO)CC1=CC(NC(=O)/C=C/C2=CC=C(C(=O)[O-])C=C2)=CC=C1Cl	REAL300004371672	1	48	0.0	-80.13	403.65	8.11	-72.02
C[N@@H+](CCO)CC1=CC(NC(=O)/C=C/C2=CC=C(C(=O)[O-])C=C2)=CC=C1Cl	REAL300004371672	1	48	0.0	-77.12	401.56	8.42	-68.70
CC1CC1(C(=O)[O-])C(=O)NC1=CC=C(Cl)C(C[N@H+](C)CCO)=C1	REAL300004371673	1	44	0.0	-55.11	355.25	6.18	-48.93
CC1CC1(C(=O)[O-])C(=O)NC1=CC=C(Cl)C(C[N@@H+](C)CCO)=C1	REAL300004371673	1	44	0.0	-50.50	353.57	6.49	-44.01
C[N@H+](CCO)CC1=CC(NC(=O)C2(C(=O)[O-])CC3(CCC3)C2)=CC=C1Cl	REAL300004371674	1	51	0.0	-60.63	400.55	7.61	-53.02
C[N@@H+](CCO)CC1=CC(NC(=O)C2(C(=O)[O-])CC3(CCC3)C2)=CC=C1Cl	REAL300004371674	1	51	0.0	-58.21	398.59	7.91	-50.30
CN1N=CC(C(=O)[O-])=C1C(=O)NC1=CC=C(Cl)C(C[N@H+](C)CCO)=C1	REAL300004371675	1	44	0.0	-85.60	363.14	5.53	-80.07
CN1N=CC(C(=O)[O-])=C1C(=O)NC1=CC=C(Cl)C(C[N@@H+](C)CCO)=C1	REAL300004371675	1	44	0.0	-80.68	361.24	5.88	-74.80
CC1=C(C(=O)[O-])C=CC=C1C(=O)NC1=CC=C(Cl)C(C[N@H+](C)CCO)=C1	REAL300004371677	1	47	0.0	-83.36	378.98	7.48	-75.88
CC1=C(C(=O)[O-])C=CC=C1C(=O)NC1=CC=C(Cl)C(C[N@@H+](C)CCO)=C1	REAL300004371677	1	47	0.0	-80.49	377.11	7.76	-72.73
C[N@H+](CCO)CC1=CC(NC(=O)C=CC2=CC=C(C(=O)[O-])N=C2)=CC=C1Cl	REAL300004371678	1	47	0.0	-81.32	399.42	6.34	-74.98
C[N@@H+](CCO)CC1=CC(NC(=O)C=CC2=CC=C(C(=O)[O-])N=C2)=CC=C1Cl	REAL300004371678	1	47	0.0	-78.69	397.47	6.62	-72.07
C=C1CCC1(C(=O)[O-])C(=O)NC1=CC=C(Cl)C(C[N@H+](C)CCO)=C1	REAL300004371679	1	45	0.0	-56.23	369.30	6.35	-49.88
C=C1CCC1(C(=O)[O-])C(=O)NC1=CC=C(Cl)C(C[N@@H+](C)CCO)=C1	REAL300004371679	1	45	0.0	-54.51	367.32	6.62	-47.89
C[N@H+](CCO)CC1=CC(NC(=O)C2=CC(C(=O)[O-])=CS2)=CC=C1Cl	REAL300004371680	1	41	0.0	-79.02	362.37	5.95	-73.07
C[N@@H+](CCO)CC1=CC(NC(=O)C2=CC(C(=O)[O-])=CS2)=CC=C1Cl	REAL300004371680	1	41	0.0	-76.99	360.28	6.25	-70.74
C[N@H+](CCO)CC1=CC(NC(=O)[C@@H]2[C@H]3CC[C@H](O3)[C@@H]2C(=O)[O-])=CC=C1Cl	REAL300004371681	1	49	0.0	-59.33	388.45	5.23	-54.10
C[N@@H+](CCO)CC1=CC(NC(=O)[C@@H]2[C@H]3CC[C@H](O3)[C@@H]2C(=O)[O-])=CC=C1Cl	REAL300004371681	1	49	0.0	-59.64	386.72	5.48	-54.16
CC(C)[C@]1(C(=O)NC2=CC=C(Cl)C(C[N@H+](C)CCO)=C2)C[C@H]1C(=O)[O-]	REAL300004371682	1	50	0.0	-70.65	399.44	6.99	-63.66
CC(C)[C@]1(C(=O)NC2=CC=C(Cl)C(C[N@@H+](C)CCO)=C2)C[C@H]1C(=O)[O-]	REAL300004371682	1	50	0.0	-60.37	395.45	7.11	-53.26
CC1=CC(C(=O)[O-])=CC=C1CC(=O)NC1=CC=C(Cl)C(C[N@H+](C)CCO)=C1	REAL300004371683	1	50	0.0	-89.82	410.54	8.08	-81.74
CC1=CC(C(=O)[O-])=CC=C1CC(=O)NC1=CC=C(Cl)C(C[N@@H+](C)CCO)=C1	REAL300004371683	1	50	0.0	-87.07	408.46	8.38	-78.69
C[N@H+](CCO)CC1=CC(NC(=O)CC2=CC(C(=O)[O-])=CS2)=CC=C1Cl	REAL300004371684	1	44	0.0	-86.64	385.37	6.75	-79.89
C[N@@H+](CCO)CC1=CC(NC(=O)CC2=CC(C(=O)[O-])=CS2)=CC=C1Cl	REAL300004371684	1	44	0.0	-81.88	383.23	7.04	-74.84
C[N@H+](CCO)CC1=CC(NC(=O)CC2=CC=C(C(=O)[O-])C(F)=C2)=CC=C1Cl	REAL300004371685	1	47	0.0	-91.46	398.37	7.65	-83.81
C[N@@H+](CCO)CC1=CC(NC(=O)CC2=CC=C(C(=O)[O-])C(F)=C2)=CC=C1Cl	REAL300004371685	1	47	0.0	-88.56	396.23	7.93	-80.63
C[N@H+](CCO)CC1=CC(NC(=O)[C@H]2[C@@H](C(=O)[O-])C2(C)C)=CC=C1Cl	REAL300004371686	1	47	0.0	-67.90	375.77	6.47	-61.43
C[N@@H+](CCO)CC1=CC(NC(=O)[C@H]2[C@@H](C(=O)[O-])C2(C)C)=CC=C1Cl	REAL300004371686	1	47	0.0	-62.25	373.62	6.80	-55.45
C[N@H+](CCO)CC1=CC(NC(=O)C23CCC(C(=O)[O-])(CC2)CC3)=CC=C1Cl	REAL300004371687	1	54	0.0	-76.41	412.48	7.82	-68.59
C[N@@H+](CCO)CC1=CC(NC(=O)C23CCC(C(=O)[O-])(CC2)CC3)=CC=C1Cl	REAL300004371687	1	54	0.0	-75.15	410.72	8.10	-67.05
CC(C)CN(CC(C)(C)C)C(=O)C[N@@H+]1CCCC(C(=O)[O-])C1	REAL300004371720	0	54	0.0	-45.43	374.09	10.47	-34.96
CC(C)CN(CC(C)(C)C)C(=O)C[N@H+]1CCCC(C(=O)[O-])C1	REAL300004371720	1	54	0.0	-45.64	374.16	10.51	-35.13
CC(C)(C)OC1=C(F)C=C(NC(=O)C[N@@H+]2CCCC(C(=O)[O-])C2)C=C1F	REAL300004371825	1	50	0.0	-55.13	380.57	8.76	-46.37
CC(C)(C)OC1=C(F)C=C(NC(=O)C[N@H+]2CCCC(C(=O)[O-])C2)C=C1F	REAL300004371825	1	50	0.0	-52.03	379.28	8.29	-43.74
O=C([O-])C1=CC=C(C(=O)N2CC[NH+](CC3CCOC3)CC2)C=C1	REAL300004371958	0	45	0.0	-80.67	341.62	7.49	-73.18
O=C([O-])COC1=CC=CC(C(=O)N2CC[NH+](CC3CCOC3)CC2)=C1	REAL300004371959	0	49	0.0	-88.00	373.13	7.72	-80.28
O=C([O-])C1=CC=CC(C(=O)N2CC[NH+](CC3CCOC3)CC2)=C1	REAL300004371960	0	45	0.0	-84.83	343.40	7.59	-77.24
O=C([O-])C1=CC=C(C(=O)N2CC[NH+](CC3CCOC3)CC2)S1	REAL300004371961	1	42	0.0	-74.14	336.18	6.70	-67.44
O=C([O-])C1=CC=CC(C(=O)N2CC[NH+](CC3CCOC3)CC2)=N1	REAL300004371962	0	44	0.0	-57.92	337.88	6.63	-51.29
CC(SC1=CC=CC=C1C(=O)N1CC[NH+](CC2CCOC2)CC1)C(=O)[O-]	REAL300004371963	0	52	0.0	-84.83	401.66	9.32	-75.51
CCOC1=CC(C(=O)N2CC[NH+](CC3CCOC3)CC2)=CC=C1OCC(=O)[O-]	REAL300004371964	0	56	0.0	-85.40	422.66	8.50	-76.90
O=C([O-])C1=CC=C(CCC(=O)N2CC[NH+](CC3CCOC3)CC2)C=C1	REAL300004371965	0	51	0.0	-84.29	389.20	9.45	-74.84
O=C([O-])C1=CC(C(=O)N2CC[NH+](CC3CCOC3)CC2)=CC=N1	REAL300004371966	0	44	0.0	-72.39	339.27	5.73	-66.66
O=C([O-])C1=CC=C(C=CC(=O)N2CC[NH+](CC3CCOC3)CC2)C=C1	REAL300004371967	0	49	0.0	-86.38	377.35	9.02	-77.36
O=C([O-])C1=CC(C(=O)N2CC[NH+](CC3CCOC3)CC2)=CC([N+](=O)[O-])=C1	REAL300004371968	0	47	0.0	-65.39	368.74	8.22	-57.17
O=C([O-])C1=CC(C(=O)N2CC[NH+](CC3CCOC3)CC2)=CC([N+](=O)[O-])=C1	REAL300004371969	0	47	0.0	-65.39	368.74	8.22	-57.17
CC1=C(C(=O)[O-])C=NN1C1=CC=C(C(=O)N2CC[NH+](CC3CCOC3)CC2)C=C1	REAL300004371970	0	55	0.0	-88.80	417.08	9.03	-79.77
O=C([O-])C1=NN(C2=CC=CC=C2)C(C(=O)N2CC[NH+](CC3CCOC3)CC2)=C1	REAL300004371971	0	52	0.0	-77.24	398.34	8.70	-68.54
O=C([O-])C1=CC=C(C(=O)N2CC[NH+](CC3CCOC3)CC2)O1	REAL300004371972	0	42	0.0	-63.42	326.37	6.22	-57.20
O=C([O-])C1=CC=CC=C1CCC(=O)N1CC[NH+](CC2CCOC2)CC1	REAL300004371973	0	51	0.0	-70.26	381.07	9.11	-61.15
CC1=CC(C(=O)N2CC[NH+](CC3CCOC3)CC2)=CC(C)=C1OCC(=O)[O-]	REAL300004371974	0	55	0.0	-82.60	415.67	9.37	-73.23
O=C([O-])C1=CC=CC(CC(=O)N2CC[NH+](CC3CCOC3)CC2)=C1	REAL300004371975	0	48	0.0	-92.70	368.63	8.55	-84.15
O=C([O-])C1CCCC(C(=O)N2CC[NH+](CC3CCOC3)CC2)C1	REAL300004371976	0	51	0.0	-88.28	366.45	7.86	-80.42
O=C([O-])C1=CC=C(C(=O)N2CC[NH+](CC3CCOC3)CC2)C=N1	REAL300004371977	0	44	0.0	-78.95	337.01	5.68	-73.27
O=C([O-])C1=CC=C(C(=O)N2CC[NH+](CC3CCOC3)CC2)N=C1	REAL300004371978	0	44	0.0	-67.03	337.19	6.67	-60.36
CC(C)(CC(=O)[O-])CC(=O)N1CC[NH+](CC2CCOC2)CC1	REAL300004371979	0	50	0.0	-80.48	353.29	7.33	-73.15
O=C([O-])C1=CC=C(C(=O)N2CC[NH+](CC3CCOC3)CC2)C(F)=C1	REAL300004371980	0	45	0.0	-80.73	347.48	7.56	-73.17
O=C([O-])C1=CN=C(C(=O)N2CC[NH+](CC3CCOC3)CC2)C=N1	REAL300004371981	0	43	0.0	-70.61	332.68	4.80	-65.81
O=C([O-])[C@H]1CC[C@H](C(=O)N2CC[NH+](CC3CCOC3)CC2)CC1	REAL300004371982	0	51	0.0	-80.84	367.23	7.81	-73.03
O=C([O-])C1CCC(C(=O)N2CC[NH+](CC3CCOC3)CC2)CC1	REAL300004371983	0	51	0.0	-88.19	359.79	7.64	-80.55
O=C([O-])C1=CC=C(CC(=O)N2CC[NH+](CC3CCOC3)CC2)C=C1	REAL300004371984	0	48	0.0	-94.95	368.62	8.56	-86.39
O=C([O-])C1=CN(CC(=O)N2CC[NH+](CC3CCOC3)CC2)N=N1	REAL300004371985	0	44	0.0	-96.38	345.75	4.47	-91.91
CC1=NC(C(=O)N2CC[NH+](CC3CCOC3)CC2)=CC=C1C(=O)[O-]	REAL300004371986	0	47	0.0	-70.38	358.64	7.22	-63.16
O=C([O-])C1=CC(Br)=CC(C(=O)N2CC[NH+](CC3CCOC3)CC2)=C1	REAL300004371987	0	45	0.0	-81.56	361.87	8.13	-73.43
O=C([O-])C1=CC=C(C(=O)N2CC[NH+](CC3CCOC3)CC2)C=C1	REAL300004371988	0	45	0.0	-80.67	341.62	7.49	-73.18
O=C([O-])[C@@H]1CC[C@H](C(=O)N2CC[NH+](CC3CCOC3)CC2)C1	REAL300004371989	0	48	0.0	-88.81	347.98	7.25	-81.56
O=C([O-])CC1=CC=CC(C(=O)N2CC[NH+](CC3CCOC3)CC2)=C1	REAL300004371990	0	48	0.0	-84.93	363.22	8.29	-76.64
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C[NH+](C)C1(C(=O)N2CCN(C(C(=O)[O-])C3=CC=CC(Cl)=C3)CC2)CC1	REAL300004372801	0	49	0.0	-68.44	379.51	8.26	-60.18
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CC[C@@H]1[C@@H](C(=O)N2CCN(C(C(=O)[O-])C3=CC=CC(Cl)=C3)CC2)CC[N@H+]1C	REAL300004372942	1	55	0.0	-63.63	416.75	9.82	-53.81
C#CC[N@H+]1CCC[C@H]1C(=O)N1CCN(C(C(=O)[O-])C2=CC=CC(Cl)=C2)CC1	REAL300004372944	0	51	0.0	-56.90	394.87	8.69	-48.21
C#CC[N@@H+]1CCC[C@H]1C(=O)N1CCN(C(C(=O)[O-])C2=CC=CC(Cl)=C2)CC1	REAL300004372944	1	51	0.0	-59.01	412.40	10.17	-48.84
CC1C[N@H+](C)CC(C(=O)N2CCN(C(C(=O)[O-])C3=CC=CC(Cl)=C3)CC2)O1	REAL300004372947	1	53	0.0	-82.00	407.25	8.40	-73.60
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CC(C)[C@@H](C(=O)N1CCN(C(C(=O)[O-])C2=CC=CC(Cl)=C2)CC1)[NH+](C)C	REAL300004373083	0	54	0.0	-61.26	399.05	9.72	-51.54
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CC[N@@H+]1CCCC(C(=O)N2CCN(C(C(=O)[O-])C3=CC=CC(Cl)=C3)CC2)C1	REAL300004373403	0	55	0.0	-64.46	412.21	10.23	-54.23
CC[N@H+]1CCCC(C(=O)N2CCN(C(C(=O)[O-])C3=CC=CC(Cl)=C3)CC2)C1	REAL300004373403	1	55	0.0	-64.46	412.21	10.23	-54.23
C[N@@H+]1CCCC(C(=O)N2CCN(C(C(=O)[O-])C3=CC=CC(Cl)=C3)CC2)C1	REAL300004373406	0	52	0.0	-58.93	395.95	9.43	-49.50
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O=C([O-])C1CCC[N@@H+](CC(=O)NC(CCO)C2=CC=CC=C2Br)C1	REAL300004373463	0	47	0.0	-51.99	369.56	6.07	-45.92
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C[NH+](C)CCCOC1CCN(C(=O)C2=CC=C(C(=O)[O-])O2)CC1	REAL300004373702	0	47	0.0	-65.89	370.03	7.77	-58.12
C[NH+](C)CCCOC1CCN(C(=O)CCC2=CC=CC=C2C(=O)[O-])CC1	REAL300004373703	0	56	0.0	-78.71	423.86	10.61	-68.10
CC1=CC(C(=O)N2CCC(OCCC[NH+](C)C)CC2)=CC(C)=C1OCC(=O)[O-]	REAL300004373704	0	60	0.0	-76.92	458.40	10.78	-66.14
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C[NH+](C)CCCOC1CCN(C(=O)CC(C)(C)CC(=O)[O-])CC1	REAL300004373709	0	55	0.0	-76.32	395.58	8.83	-67.49
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CC1=NC(C(=O)N2CCC(OCCC[NH+](C)C)CC2)=CC=C1C(=O)[O-]	REAL300004373716	0	52	0.0	-68.48	398.05	8.58	-59.90
C[NH+](C)CCCOC1CCN(C(=O)C2=CC=C(C(=O)[O-])C=C2)CC1	REAL300004373717	0	50	0.0	-75.89	385.13	9.00	-66.89
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C[NH+](C)CCCOC1CCN(C(=O)C2(C(=O)[O-])CCC2)CC1	REAL300004373724	0	50	0.0	-65.24	367.70	7.95	-57.29
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C[NH+](C)CCCOC1CCN(C(=O)CC2CCC(C(=O)[O-])CC2)CC1	REAL300004373726	0	59	0.0	-73.81	422.88	10.08	-63.73
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CCN(CC1CC[N@@H+](CC2=CC=CC=C2)C1)C(=O)C1=CC=C(C(=O)[O-])S1	REAL300004374001	1	50	0.0	-75.50	392.84	11.57	-63.93
CCN(CC1CC[N@H+](CC2=CC=CC=C2)C1)C(=O)C1=CC=CC(C(=O)[O-])=N1	REAL300004374002	0	52	0.0	-67.14	404.42	12.21	-54.93
CCN(CC1CC[N@@H+](CC2=CC=CC=C2)C1)C(=O)C1=CC=CC(C(=O)[O-])=N1	REAL300004374002	1	52	0.0	-59.89	405.51	12.29	-47.60
CCN(CC1CC[N@H+](CC2=CC=CC=C2)C1)C(=O)CCC1=CC=C(C(=O)[O-])C=C1	REAL300004374003	0	59	0.0	-80.09	455.35	14.50	-65.59
CCN(CC1CC[N@@H+](CC2=CC=CC=C2)C1)C(=O)CCC1=CC=C(C(=O)[O-])C=C1	REAL300004374003	1	59	0.0	-78.70	454.73	14.59	-64.11
CCN(CC1CC[N@H+](CC2=CC=CC=C2)C1)C(=O)C1=CC=NC(C(=O)[O-])=C1	REAL300004374004	0	52	0.0	-75.29	402.74	10.86	-64.43
CCN(CC1CC[N@@H+](CC2=CC=CC=C2)C1)C(=O)C1=CC=NC(C(=O)[O-])=C1	REAL300004374004	1	52	0.0	-76.82	402.67	10.90	-65.92
CCN(CC1CC[N@H+](CC2=CC=CC=C2)C1)C(=O)C=CC1=CC=C(C(=O)[O-])C=C1	REAL300004374005	0	57	0.0	-80.17	445.37	14.25	-65.92
CCN(CC1CC[N@@H+](CC2=CC=CC=C2)C1)C(=O)C=CC1=CC=C(C(=O)[O-])C=C1	REAL300004374005	1	57	0.0	-80.69	444.48	14.26	-66.43
CCN(CC1CC[N@H+](CC2=CC=CC=C2)C1)C(=O)C1=CC=C(C(=O)[O-])O1	REAL300004374006	0	50	0.0	-69.60	393.42	11.51	-58.09
CCN(CC1CC[N@@H+](CC2=CC=CC=C2)C1)C(=O)C1=CC=C(C(=O)[O-])O1	REAL300004374006	1	50	0.0	-69.77	393.97	11.56	-58.21
CCN(CC1CC[N@H+](CC2=CC=CC=C2)C1)C(=O)CCC1=CC=CC=C1C(=O)[O-]	REAL300004374007	0	59	0.0	-70.57	447.85	14.26	-56.31
CCN(CC1CC[N@@H+](CC2=CC=CC=C2)C1)C(=O)CCC1=CC=CC=C1C(=O)[O-]	REAL300004374007	1	59	0.0	-53.01	447.54	14.31	-38.70
CCN(CC1CC[N@H+](CC2=CC=CC=C2)C1)C(=O)CC1=CC=CC(C(=O)[O-])=C1	REAL300004374008	0	56	0.0	-82.68	434.31	13.79	-68.89
CCN(CC1CC[N@@H+](CC2=CC=CC=C2)C1)C(=O)CC1=CC=CC(C(=O)[O-])=C1	REAL300004374008	1	56	0.0	-64.20	435.96	13.81	-50.39
CCN(CC1CC[N@H+](CC2=CC=CC=C2)C1)C(=O)C1(C(=O)[O-])CC1	REAL300004374009	0	50	0.0	-46.32	376.95	11.05	-35.27
CCN(CC1CC[N@@H+](CC2=CC=CC=C2)C1)C(=O)C1(C(=O)[O-])CC1	REAL300004374009	1	50	0.0	-57.13	374.03	10.91	-46.22
CCN(CC1CC[N@H+](CC2=CC=CC=C2)C1)C(=O)C1(C(=O)[O-])CC1	REAL300004374010	0	50	0.0	-46.32	376.95	11.05	-35.27
CCN(CC1CC[N@@H+](CC2=CC=CC=C2)C1)C(=O)C1(C(=O)[O-])CC1	REAL300004374010	1	50	0.0	-57.13	374.03	10.91	-46.22
CCN(CC1CC[N@H+](CC2=CC=CC=C2)C1)C(=O)C1CCCC(C(=O)[O-])C1	REAL300004374011	0	59	0.0	-80.06	432.12	12.95	-67.11
CCN(CC1CC[N@@H+](CC2=CC=CC=C2)C1)C(=O)C1CCCC(C(=O)[O-])C1	REAL300004374011	1	59	0.0	-80.66	430.50	13.00	-67.66
CCN(CC1CC[N@H+](CC2=CC=CC=C2)C1)C(=O)C1=CC=C(C(=O)[O-])N=C1	REAL300004374012	0	52	0.0	-79.73	402.35	10.85	-68.88
CCN(CC1CC[N@@H+](CC2=CC=CC=C2)C1)C(=O)C1=CC=C(C(=O)[O-])N=C1	REAL300004374012	1	52	0.0	-82.19	409.21	11.10	-71.09
CCN(CC1CC[N@H+](CC2=CC=CC=C2)C1)C(=O)C1=CC=C(C(=O)[O-])C=N1	REAL300004374013	0	52	0.0	-69.81	403.65	12.23	-57.58
CCN(CC1CC[N@@H+](CC2=CC=CC=C2)C1)C(=O)C1=CC=C(C(=O)[O-])C=N1	REAL300004374013	1	52	0.0	-69.92	403.19	12.33	-57.59
CCN(CC1CC[N@H+](CC2=CC=CC=C2)C1)C(=O)CC(C)(C)CC(=O)[O-]	REAL300004374014	0	58	0.0	-73.87	419.51	12.46	-61.41
CCN(CC1CC[N@@H+](CC2=CC=CC=C2)C1)C(=O)CC(C)(C)CC(=O)[O-]	REAL300004374014	1	58	0.0	-73.24	419.17	12.44	-60.80
CCN(CC1CC[N@H+](CC2=CC=CC=C2)C1)C(=O)C1=CC=C(C(=O)[O-])C=C1F	REAL300004374015	0	53	0.0	-75.07	409.53	12.55	-62.52
CCN(CC1CC[N@@H+](CC2=CC=CC=C2)C1)C(=O)C1=CC=C(C(=O)[O-])C=C1F	REAL300004374015	1	53	0.0	-77.69	418.78	12.87	-64.82
CCN(CC1CC[N@H+](CC2=CC=CC=C2)C1)C(=O)C1=CN=C(C(=O)[O-])C=N1	REAL300004374016	0	51	0.0	-71.35	394.51	10.34	-61.01
CCN(CC1CC[N@@H+](CC2=CC=CC=C2)C1)C(=O)C1=CN=C(C(=O)[O-])C=N1	REAL300004374016	1	51	0.0	-71.62	398.12	10.58	-61.04
CCN(CC1CC[N@H+](CC2=CC=CC=C2)C1)C(=O)[C@H]1CC[C@H](C(=O)[O-])CC1	REAL300004374017	0	59	0.0	-74.21	428.92	13.02	-61.19
CCN(CC1CC[N@@H+](CC2=CC=CC=C2)C1)C(=O)[C@H]1CC[C@H](C(=O)[O-])CC1	REAL300004374017	1	59	0.0	-75.71	429.68	12.99	-62.72
CCN(CC1CC[N@H+](CC2=CC=CC=C2)C1)C(=O)C1CCC(C(=O)[O-])CC1	REAL300004374018	0	59	0.0	-73.74	428.51	13.02	-60.72
CCN(CC1CC[N@@H+](CC2=CC=CC=C2)C1)C(=O)C1CCC(C(=O)[O-])CC1	REAL300004374018	1	59	0.0	-73.80	421.02	12.89	-60.91
CCN(CC1CC[N@H+](CC2=CC=CC=C2)C1)C(=O)CC1=CC=C(C(=O)[O-])C=C1	REAL300004374019	0	56	0.0	-82.63	435.10	13.81	-68.82
CCN(CC1CC[N@@H+](CC2=CC=CC=C2)C1)C(=O)CC1=CC=C(C(=O)[O-])C=C1	REAL300004374019	1	56	0.0	-81.50	429.72	13.60	-67.90
CCN(CC1CC[N@H+](CC2=CC=CC=C2)C1)C(=O)CN1C=C(C(=O)[O-])N=N1	REAL300004374020	0	52	0.0	-85.24	412.27	9.65	-75.59
CCN(CC1CC[N@@H+](CC2=CC=CC=C2)C1)C(=O)CN1C=C(C(=O)[O-])N=N1	REAL300004374020	1	52	0.0	-81.86	407.67	9.62	-72.24
CCN(CC1CC[N@H+](CC2=CC=CC=C2)C1)C(=O)C1=CC=C(C(=O)[O-])C(C)=N1	REAL300004374021	0	55	0.0	-70.10	420.06	12.73	-57.37
CCN(CC1CC[N@@H+](CC2=CC=CC=C2)C1)C(=O)C1=CC=C(C(=O)[O-])C(C)=N1	REAL300004374021	1	55	0.0	-60.80	419.57	12.87	-47.93
CCN(CC1CC[N@H+](CC2=CC=CC=C2)C1)C(=O)C1=CC=C(C(=O)[O-])C=C1	REAL300004374022	0	53	0.0	-76.68	407.07	12.63	-64.05
CCN(CC1CC[N@@H+](CC2=CC=CC=C2)C1)C(=O)C1=CC=C(C(=O)[O-])C=C1	REAL300004374022	1	53	0.0	-75.69	402.18	12.59	-63.10
CCN(CC1CC[N@H+](CC2=CC=CC=C2)C1)C(=O)[C@H]1CC[C@@H](C(=O)[O-])C1	REAL300004374023	0	56	0.0	-79.58	414.30	12.44	-67.14
CCN(CC1CC[N@@H+](CC2=CC=CC=C2)C1)C(=O)[C@H]1CC[C@@H](C(=O)[O-])C1	REAL300004374023	1	56	0.0	-91.62	414.47	12.40	-79.22
CCN(CC1CC[N@H+](CC2=CC=CC=C2)C1)C(=O)C1=CC=CC(CC(=O)[O-])=C1	REAL300004374024	0	56	0.0	-72.75	428.95	13.39	-59.36
CCN(CC1CC[N@@H+](CC2=CC=CC=C2)C1)C(=O)C1=CC=CC(CC(=O)[O-])=C1	REAL300004374024	1	56	0.0	-77.80	430.61	13.41	-64.39
CCN(CC1CC[N@H+](CC2=CC=CC=C2)C1)C(=O)C1=C(CC(=O)[O-])OC=C1	REAL300004374025	0	53	0.0	-73.81	410.30	11.64	-62.17
CCN(CC1CC[N@@H+](CC2=CC=CC=C2)C1)C(=O)C1=C(CC(=O)[O-])OC=C1	REAL300004374025	1	53	0.0	-75.56	404.79	11.58	-63.98
CCN(CC1CC[N@H+](CC2=CC=CC=C2)C1)C(=O)C1=C(CC(=O)[O-])OC=C1C	REAL300004374026	0	56	0.0	-74.81	432.08	12.37	-62.44
CCN(CC1CC[N@@H+](CC2=CC=CC=C2)C1)C(=O)C1=C(CC(=O)[O-])OC=C1C	REAL300004374026	1	56	0.0	-75.21	437.03	12.47	-62.74
CCN(CC1CC[N@H+](CC2=CC=CC=C2)C1)C(=O)C1=CC(C(=O)[O-])=CC=N1	REAL300004374027	0	52	0.0	-75.77	403.88	12.27	-63.50
CCN(CC1CC[N@@H+](CC2=CC=CC=C2)C1)C(=O)C1=CC(C(=O)[O-])=CC=N1	REAL300004374027	1	52	0.0	-75.59	404.53	12.27	-63.32
CCN(CC1CC[N@H+](CC2=CC=CC=C2)C1)C(=O)C12CC(C(=O)[O-])(C1)C2	REAL300004374028	0	54	0.0	-73.74	398.36	12.15	-61.59
CCN(CC1CC[N@@H+](CC2=CC=CC=C2)C1)C(=O)C12CC(C(=O)[O-])(C1)C2	REAL300004374028	1	54	0.0	-75.34	405.26	12.26	-63.08
CCN(CC1CC[N@H+](CC2=CC=CC=C2)C1)C(=O)C1(C(=O)[O-])CCC1	REAL300004374029	0	53	0.0	-66.27	388.57	11.49	-54.78
CCN(CC1CC[N@@H+](CC2=CC=CC=C2)C1)C(=O)C1(C(=O)[O-])CCC1	REAL300004374029	1	53	0.0	-64.66	388.63	11.60	-53.06
CCN(CC1CC[N@H+](CC2=CC=CC=C2)C1)C(=O)C(C)(C)C(=O)[O-]	REAL300004374030	0	52	0.0	-75.02	371.29	11.42	-63.60
CCN(CC1CC[N@@H+](CC2=CC=CC=C2)C1)C(=O)C(C)(C)C(=O)[O-]	REAL300004374030	1	52	0.0	-74.65	370.65	11.36	-63.29
CCN(CC1CC[N@H+](CC2=CC=CC=C2)C1)C(=O)CC1CCC(C(=O)[O-])CC1	REAL300004374031	0	62	0.0	-76.44	449.18	13.88	-62.56
CCN(CC1CC[N@@H+](CC2=CC=CC=C2)C1)C(=O)CC1CCC(C(=O)[O-])CC1	REAL300004374031	1	62	0.0	-58.02	449.06	13.85	-44.17
CCN(CC1CC[N@H+](CC2=CC=CC=C2)C1)C(=O)C12CCC(C(=O)[O-])(CC1)C2	REAL300004374032	0	60	0.0	-91.75	428.54	12.73	-79.02
CCN(CC1CC[N@@H+](CC2=CC=CC=C2)C1)C(=O)C12CCC(C(=O)[O-])(CC1)C2	REAL300004374032	1	60	0.0	-79.17	426.85	12.94	-66.23
CCN(CC1CC[N@H+](CC2=CC=CC=C2)C1)C(=O)C12CCC(C(=O)[O-])(CC1)CC2	REAL300004374033	0	63	0.0	-77.27	436.32	13.23	-64.04
CCN(CC1CC[N@@H+](CC2=CC=CC=C2)C1)C(=O)C12CCC(C(=O)[O-])(CC1)CC2	REAL300004374033	1	63	0.0	-77.16	439.73	13.34	-63.82
CCN(CC1CC[N@H+](CC2=CC=CC=C2)C1)C(=O)CC(C)(C)CC(=O)[O-]	REAL300004374034	0	58	0.0	-73.87	419.51	12.46	-61.41
CCN(CC1CC[N@@H+](CC2=CC=CC=C2)C1)C(=O)CC(C)(C)CC(=O)[O-]	REAL300004374034	1	58	0.0	-73.24	419.17	12.44	-60.80
CCN(CC1CC[N@H+](CC2=CC=CC=C2)C1)C(=O)CCCC(=O)[O-]	REAL300004374035	0	52	0.0	-76.68	397.23	11.63	-65.05
CCN(CC1CC[N@@H+](CC2=CC=CC=C2)C1)C(=O)CCCC(=O)[O-]	REAL300004374035	1	52	0.0	-76.01	396.81	11.60	-64.41
CCN(CC1CC[N@H+](CC2=CC=CC=C2)C1)C(=O)CC(C)CC(=O)[O-]	REAL300004374036	0	55	0.0	-73.25	409.83	12.18	-61.07
CCN(CC1CC[N@@H+](CC2=CC=CC=C2)C1)C(=O)CC(C)CC(=O)[O-]	REAL300004374036	1	55	0.0	-64.67	410.65	12.19	-52.48
CCN(CC1CC[N@H+](CC2=CC=CC=C2)C1)C(=O)C1=NOC(C(=O)[O-])=C1	REAL300004374037	0	49	0.0	-67.58	383.59	11.04	-56.54
CCN(CC1CC[N@@H+](CC2=CC=CC=C2)C1)C(=O)C1=NOC(C(=O)[O-])=C1	REAL300004374037	1	49	0.0	-68.83	387.31	11.04	-57.79
CCN(CC1CC[N@H+](CC2=CC=CC=C2)C1)C(=O)C1(C(=O)[O-])CCCC1	REAL300004374038	0	56	0.0	-62.93	402.78	12.16	-50.77
CCN(CC1CC[N@@H+](CC2=CC=CC=C2)C1)C(=O)C1(C(=O)[O-])CCCC1	REAL300004374038	1	56	0.0	-45.60	400.33	11.47	-34.13
CCN(CC1CC[N@H+](CC2=CC=CC=C2)C1)C(=O)C1=C(C)OC(C(=O)[O-])=C1	REAL300004374039	0	53	0.0	-74.14	411.75	11.93	-62.21
CCN(CC1CC[N@@H+](CC2=CC=CC=C2)C1)C(=O)C1=C(C)OC(C(=O)[O-])=C1	REAL300004374039	1	53	0.0	-73.44	418.45	12.11	-61.33
CCN(CC1CC[N@H+](CC2=CC=CC=C2)C1)C(=O)C1=CC(C)=C(C(=O)[O-])O1	REAL300004374040	0	53	0.0	-69.98	411.33	12.10	-57.88
CCN(CC1CC[N@@H+](CC2=CC=CC=C2)C1)C(=O)C1=CC(C)=C(C(=O)[O-])O1	REAL300004374040	1	53	0.0	-70.03	411.91	12.14	-57.89
CCN(CC1CC[N@H+](CC2=CC=CC=C2)C1)C(=O)CN1C=C(C(=O)[O-])C=N1	REAL300004374041	0	53	0.0	-80.49	417.13	11.20	-69.29
CCN(CC1CC[N@@H+](CC2=CC=CC=C2)C1)C(=O)CN1C=C(C(=O)[O-])C=N1	REAL300004374041	1	53	0.0	-80.05	417.83	11.27	-68.78
CCN(CC1CC[N@H+](CC2=CC=CC=C2)C1)C(=O)C1=CC=C(C=CC(=O)[O-])O1	REAL300004374042	0	54	0.0	-70.98	422.25	12.75	-58.23
CCN(CC1CC[N@@H+](CC2=CC=CC=C2)C1)C(=O)C1=CC=C(C=CC(=O)[O-])O1	REAL300004374042	1	54	0.0	-71.56	427.44	12.79	-58.77
CCN(CC1CC[N@H+](CC2=CC=CC=C2)C1)C(=O)C1(C(=O)[O-])CC2(CCC2)C1	REAL300004374043	0	60	0.0	-65.29	435.21	13.37	-51.92
CCN(CC1CC[N@@H+](CC2=CC=CC=C2)C1)C(=O)C1(C(=O)[O-])CC2(CCC2)C1	REAL300004374043	1	60	0.0	-63.31	430.05	12.98	-50.33
CCN(CC1CC[N@H+](CC2=CC=CC=C2)C1)C(=O)C1=CC=C(OCC(=O)[O-])C=C1	REAL300004374044	0	57	0.0	-75.62	438.08	12.91	-62.71
CCN(CC1CC[N@@H+](CC2=CC=CC=C2)C1)C(=O)C1=CC=C(OCC(=O)[O-])C=C1	REAL300004374044	1	57	0.0	-74.23	433.19	12.87	-61.36
CCN(CC1CC[N@H+](CC2=CC=CC=C2)C1)C(=O)CCSCC(=O)[O-]	REAL300004374045	0	53	0.0	-71.04	414.20	12.14	-58.90
CCN(CC1CC[N@@H+](CC2=CC=CC=C2)C1)C(=O)CCSCC(=O)[O-]	REAL300004374045	1	53	0.0	-63.83	421.11	12.33	-51.50
CCN(CC1CC[N@H+](CC2=CC=CC=C2)C1)C(=O)C1=CC=C(C(=O)[O-])C=N1	REAL300004374046	0	52	0.0	-69.81	403.65	12.23	-57.58
CCN(CC1CC[N@@H+](CC2=CC=CC=C2)C1)C(=O)C1=CC=C(C(=O)[O-])C=N1	REAL300004374046	1	52	0.0	-69.92	403.19	12.33	-57.59
CCN(CC1CC[N@H+](CC2=CC=CC=C2)C1)C(=O)COCC(=O)[O-]	REAL300004374047	0	50	0.0	-79.06	389.35	10.90	-68.16
CCN(CC1CC[N@@H+](CC2=CC=CC=C2)C1)C(=O)COCC(=O)[O-]	REAL300004374047	1	50	0.0	-65.34	390.21	10.94	-54.40
CCN(CC1CC[N@H+](CC2=CC=CC=C2)C1)C(=O)C1=CC(C(=O)[O-])=NN1C	REAL300004374048	0	53	0.0	-79.13	404.18	10.27	-68.86
CCN(CC1CC[N@@H+](CC2=CC=CC=C2)C1)C(=O)C1=CC(C(=O)[O-])=NN1C	REAL300004374048	1	53	0.0	-78.11	400.33	10.25	-67.86
CCN(CC1CC[N@H+](CC2=CC=CC=C2)C1)C(=O)[C@H]1C[C@@H](C)[C@H](C(=O)[O-])O1	REAL300004374049	0	57	0.0	-83.49	429.71	12.40	-71.09
CCN(CC1CC[N@@H+](CC2=CC=CC=C2)C1)C(=O)[C@H]1C[C@@H](C)[C@H](C(=O)[O-])O1	REAL300004374049	1	57	0.0	-82.07	429.84	12.42	-69.65
CCN(CC1CC[N@H+](CC2=CC=CC=C2)C1)C(=O)C(C)(C)CCC(=O)[O-]	REAL300004374050	0	58	0.0	-75.88	413.46	12.01	-63.87
CCN(CC1CC[N@@H+](CC2=CC=CC=C2)C1)C(=O)C(C)(C)CCC(=O)[O-]	REAL300004374050	1	58	0.0	-79.39	417.18	12.00	-67.39
CCN(CC1CC[N@H+](CC2=CC=CC=C2)C1)C(=O)C1=CC=C(CC(=O)[O-])C=C1	REAL300004374051	0	56	0.0	-71.26	429.22	13.40	-57.86
CCN(CC1CC[N@@H+](CC2=CC=CC=C2)C1)C(=O)C1=CC=C(CC(=O)[O-])C=C1	REAL300004374051	1	56	0.0	-71.28	424.33	13.37	-57.91
CCN(CC1CC[N@H+](CC2=CC=CC=C2)C1)C(=O)C1=CC=C(C=CC(=O)[O-])C=C1	REAL300004374052	0	57	0.0	-78.01	439.16	13.92	-64.09
CCN(CC1CC[N@@H+](CC2=CC=CC=C2)C1)C(=O)C1=CC=C(C=CC(=O)[O-])C=C1	REAL300004374052	1	57	0.0	-78.45	441.25	13.94	-64.51
CCN(CC1CC[N@H+](CC2=CC=CC=C2)C1)C(=O)C=CC1=CC(C(=O)[O-])=CO1	REAL300004374053	0	54	0.0	-74.75	429.67	12.61	-62.14
CCN(CC1CC[N@@H+](CC2=CC=CC=C2)C1)C(=O)C=CC1=CC(C(=O)[O-])=CO1	REAL300004374053	1	54	0.0	-77.59	428.92	12.52	-65.07
CCN(CC1CC[N@H+](CC2=CC=CC=C2)C1)C(=O)C1=CC=CC=C1CCC(=O)[O-]	REAL300004374054	0	59	0.0	-78.80	447.96	14.16	-64.64
CCN(CC1CC[N@@H+](CC2=CC=CC=C2)C1)C(=O)C1=CC=CC=C1CCC(=O)[O-]	REAL300004374054	1	59	0.0	-78.79	447.51	14.18	-64.61
CCN(CC1CC[N@H+](CC2=CC=CC=C2)C1)C(=O)C=CC1=CC=C(C(=O)[O-])O1	REAL300004374055	0	54	0.0	-74.56	432.04	12.89	-61.67
CCN(CC1CC[N@@H+](CC2=CC=CC=C2)C1)C(=O)C=CC1=CC=C(C(=O)[O-])O1	REAL300004374055	1	54	0.0	-74.18	432.41	12.80	-61.38
CCN(CC1CC[N@H+](CC2=CC=CC=C2)C1)C(=O)[C@H]1CC[C@@H](C(=O)[O-])C1	REAL300004374056	0	56	0.0	-79.58	414.30	12.44	-67.14
CCN(CC1CC[N@@H+](CC2=CC=CC=C2)C1)C(=O)[C@H]1CC[C@@H](C(=O)[O-])C1	REAL300004374056	1	56	0.0	-91.62	414.47	12.40	-79.22
CCN(CC1CC[N@H+](CC2=CC=CC=C2)C1)C(=O)C1=CC=C(C)C(C(=O)[O-])=C1	REAL300004374057	0	56	0.0	-70.39	422.10	13.11	-57.28
CCN(CC1CC[N@@H+](CC2=CC=CC=C2)C1)C(=O)C1=CC=C(C)C(C(=O)[O-])=C1	REAL300004374057	1	56	0.0	-68.65	418.68	13.12	-55.53
CCN(CC1CC[N@H+](CC2=CC=CC=C2)C1)C(=O)C1=CN=CC(C(=O)[O-])=C1	REAL300004374058	0	52	0.0	-74.88	398.17	10.69	-64.19
CCN(CC1CC[N@@H+](CC2=CC=CC=C2)C1)C(=O)C1=CN=CC(C(=O)[O-])=C1	REAL300004374058	1	52	0.0	-81.34	405.61	11.07	-70.27
CCN(CC1CC[N@H+](CC2=CC=CC=C2)C1)C(=O)C1=CC(C(=O)[O-])=CN=C1C	REAL300004374059	0	55	0.0	-68.14	426.57	11.57	-56.57
CCN(CC1CC[N@@H+](CC2=CC=CC=C2)C1)C(=O)C1=CC(C(=O)[O-])=CN=C1C	REAL300004374059	1	55	0.0	-70.74	421.10	11.49	-59.25
CCN(CC1CC[N@H+](CC2=CC=CC=C2)C1)C(=O)CN1C=CC(C(=O)[O-])=N1	REAL300004374060	0	53	0.0	-91.54	416.52	11.22	-80.32
CCN(CC1CC[N@@H+](CC2=CC=CC=C2)C1)C(=O)CN1C=CC(C(=O)[O-])=N1	REAL300004374060	1	53	0.0	-90.97	417.17	11.31	-79.66
CCN(CC1CC[N@H+](CC2=CC=CC=C2)C1)C(=O)CCCN1C=CC(C(=O)[O-])=N1	REAL300004374061	0	59	0.0	-90.68	460.12	12.56	-78.12
CCN(CC1CC[N@@H+](CC2=CC=CC=C2)C1)C(=O)CCCN1C=CC(C(=O)[O-])=N1	REAL300004374061	1	59	0.0	-77.40	460.98	12.68	-64.72
CCN(CC1CC[N@H+](CC2=CC=CC=C2)C1)C(=O)[C@H]1CC[C@H]1C(=O)[O-]	REAL300004374062	0	53	0.0	-65.70	391.46	11.88	-53.82
CCN(CC1CC[N@@H+](CC2=CC=CC=C2)C1)C(=O)[C@H]1CC[C@H]1C(=O)[O-]	REAL300004374062	1	53	0.0	-74.07	397.31	12.06	-62.01
CCN(CC1CC[N@H+](CC2=CC=CC=C2)C1)C(=O)[C@H]1CC[C@@H](CCC(=O)[O-])O1	REAL300004374063	0	60	0.0	-78.75	443.53	12.60	-66.15
CCN(CC1CC[N@@H+](CC2=CC=CC=C2)C1)C(=O)[C@H]1CC[C@@H](CCC(=O)[O-])O1	REAL300004374063	1	60	0.0	-79.02	450.17	12.80	-66.22
CCN(CC1CC[N@H+](CC2=CC=CC=C2)C1)C(=O)CC[C@@H]1C[C@H](C(=O)[O-])CO1	REAL300004374064	0	60	0.0	-74.73	453.19	11.91	-62.82
CCN(CC1CC[N@@H+](CC2=CC=CC=C2)C1)C(=O)CC[C@@H]1C[C@H](C(=O)[O-])CO1	REAL300004374064	1	60	0.0	-74.73	453.86	11.99	-62.74
CCN(CC1CC[N@H+](CC2=CC=CC=C2)C1)C(=O)[C@H]1CC[C@H]1C(=O)[O-]	REAL300004374065	0	53	0.0	-65.70	391.46	11.88	-53.82
CCN(CC1CC[N@@H+](CC2=CC=CC=C2)C1)C(=O)[C@H]1CC[C@H]1C(=O)[O-]	REAL300004374065	1	53	0.0	-74.07	397.31	12.06	-62.01
CCN(CC1CC[N@H+](CC2=CC=CC=C2)C1)C(=O)[C@H]1C[C@H]1C(=O)[O-]	REAL300004374066	0	50	0.0	-75.70	378.19	12.31	-63.39
CCN(CC1CC[N@@H+](CC2=CC=CC=C2)C1)C(=O)[C@H]1C[C@H]1C(=O)[O-]	REAL300004374066	1	50	0.0	-79.15	384.08	12.53	-66.62
CCN(CC1CC[N@H+](CC2=CC=CC=C2)C1)C(=O)C1=C(C)C=C(C(=O)[O-])O1	REAL300004374067	0	53	0.0	-70.53	410.90	12.20	-58.33
CCN(CC1CC[N@@H+](CC2=CC=CC=C2)C1)C(=O)C1=C(C)C=C(C(=O)[O-])O1	REAL300004374067	1	53	0.0	-70.56	410.59	12.20	-58.36
CCN(CC1CC[N@H+](CC2=CC=CC=C2)C1)C(=O)[C@@H]1C2C=CC(CC2)[C@@H]1C(=O)[O-]	REAL300004374068	0	61	0.0	-67.75	432.83	14.26	-53.49
CCN(CC1CC[N@@H+](CC2=CC=CC=C2)C1)C(=O)[C@@H]1C2C=CC(CC2)[C@@H]1C(=O)[O-]	REAL300004374068	1	61	0.0	-55.74	439.18	14.08	-41.66
CCC(C(=O)[O-])C(=O)N(CC)CC1CC[N@H+](CC2=CC=CC=C2)C1	REAL300004374069	0	52	0.0	-71.38	390.86	11.26	-60.12
CCC(C(=O)[O-])C(=O)N(CC)CC1CC[N@@H+](CC2=CC=CC=C2)C1	REAL300004374069	1	52	0.0	-69.67	392.86	11.47	-58.20
CCN(CC1CC[N@H+](CC2=CC=CC=C2)C1)C(=O)C(C(=O)[O-])C(C)C	REAL300004374070	0	55	0.0	-64.54	409.35	11.88	-52.66
CCN(CC1CC[N@@H+](CC2=CC=CC=C2)C1)C(=O)C(C(=O)[O-])C(C)C	REAL300004374070	1	55	0.0	-68.80	405.69	11.82	-56.98
CCN(CC1CC[N@H+](CC2=CC=CC=C2)C1)C(=O)[C@H]1CCCC[C@H]1C(=O)[O-]	REAL300004374071	0	59	0.0	-64.11	414.68	13.25	-50.86
CCN(CC1CC[N@@H+](CC2=CC=CC=C2)C1)C(=O)[C@H]1CCCC[C@H]1C(=O)[O-]	REAL300004374071	1	59	0.0	-84.85	418.22	13.23	-71.62
CCN(CC1CC[N@H+](CC2=CC=CC=C2)C1)C(=O)[C@@H]1C[C@H]1C(=O)[O-]	REAL300004374073	0	50	0.0	-73.32	386.23	11.62	-61.70
CCN(CC1CC[N@@H+](CC2=CC=CC=C2)C1)C(=O)[C@@H]1C[C@H]1C(=O)[O-]	REAL300004374073	1	50	0.0	-74.40	387.62	11.67	-62.73
CCN(CC1CC[N@H+](CC2=CC=CC=C2)C1)C(=O)C1CC2(CC2C(=O)[O-])C1	REAL300004374074	0	57	0.0	-80.83	426.44	13.17	-67.66
CCN(CC1CC[N@@H+](CC2=CC=CC=C2)C1)C(=O)C1CC2(CC2C(=O)[O-])C1	REAL300004374074	1	57	0.0	-77.22	430.15	13.44	-63.78
CCN(CC1CC[N@H+](CC2=CC=CC=C2)C1)C(=O)[C@H]1C[C@@H](C(=O)[O-])C1	REAL300004374075	0	53	0.0	-75.05	400.63	11.94	-63.11
CCN(CC1CC[N@@H+](CC2=CC=CC=C2)C1)C(=O)[C@H]1C[C@@H](C(=O)[O-])C1	REAL300004374075	1	53	0.0	-76.01	398.03	11.98	-64.03
CCN(CC1CC[N@H+](CC2=CC=CC=C2)C1)C(=O)[C@H]1C[C@]1(C(=O)[O-])C(C)C	REAL300004374076	0	59	0.0	-69.49	441.19	13.93	-55.56
CCN(CC1CC[N@@H+](CC2=CC=CC=C2)C1)C(=O)[C@H]1C[C@]1(C(=O)[O-])C(C)C	REAL300004374076	1	59	0.0	-62.55	439.93	14.14	-48.41
CCN(CC1CC[N@H+](CC2=CC=CC=C2)C1)C(=O)C1=CC(C(=O)[O-])=CC=C1C	REAL300004374077	0	56	0.0	-70.24	429.95	13.38	-56.86
CCN(CC1CC[N@@H+](CC2=CC=CC=C2)C1)C(=O)C1=CC(C(=O)[O-])=CC=C1C	REAL300004374077	1	56	0.0	-71.34	431.62	13.37	-57.97
CCN(CC1CC[N@H+](CC2=CC=CC=C2)C1)C(=O)C1CC(C)(C(=O)[O-])C1	REAL300004374078	0	56	0.0	-73.73	412.52	12.26	-61.47
CCN(CC1CC[N@@H+](CC2=CC=CC=C2)C1)C(=O)C1CC(C)(C(=O)[O-])C1	REAL300004374078	1	56	0.0	-74.43	411.09	12.18	-62.25
CCN(CC1CC[N@H+](CC2=CC=CC=C2)C1)C(=O)C1=C(C(=O)[O-])SC=C1	REAL300004374079	0	50	0.0	-69.65	393.60	12.44	-57.21
CCN(CC1CC[N@@H+](CC2=CC=CC=C2)C1)C(=O)C1=C(C(=O)[O-])SC=C1	REAL300004374079	1	50	0.0	-81.78	400.00	12.69	-69.09
CCN(CC1CC[N@H+](CC2=CC=CC=C2)C1)C(=O)C1=CC(C(=O)[O-])=NN1	REAL300004374080	0	50	0.0	-81.62	382.84	9.65	-71.97
CCN(CC1CC[N@@H+](CC2=CC=CC=C2)C1)C(=O)C1=CC(C(=O)[O-])=NN1	REAL300004374080	1	50	0.0	-83.62	387.19	9.77	-73.85
CCN(CC1CC[N@H+](CC2=CC=CC=C2)C1)C(=O)C1=CN=CC(C(=O)[O-])=C1C	REAL300004374081	0	55	0.0	-76.11	420.34	11.43	-64.68
CCN(CC1CC[N@@H+](CC2=CC=CC=C2)C1)C(=O)C1=CN=CC(C(=O)[O-])=C1C	REAL300004374081	1	55	0.0	-72.08	415.29	11.30	-60.78
CCCC(C(=O)[O-])C(=O)N(CC)CC1CC[N@H+](CC2=CC=CC=C2)C1	REAL300004374082	0	55	0.0	-61.92	413.18	12.10	-49.82
CCCC(C(=O)[O-])C(=O)N(CC)CC1CC[N@@H+](CC2=CC=CC=C2)C1	REAL300004374082	1	55	0.0	-63.14	413.79	12.23	-50.91
CCN(CC1CC[N@H+](CC2=CC=CC=C2)C1)C(=O)C1=CC=C(C(=O)[O-])C=C1C	REAL300004374083	0	56	0.0	-78.43	431.29	13.36	-65.07
CCN(CC1CC[N@@H+](CC2=CC=CC=C2)C1)C(=O)C1=CC=C(C(=O)[O-])C=C1C	REAL300004374083	1	56	0.0	-76.87	425.72	13.28	-63.59
CCN(CC1CC[N@H+](CC2=CC=CC=C2)C1)C(=O)C1CC2(CC(C(=O)[O-])C2)C1	REAL300004374084	0	60	0.0	-76.93	446.91	13.73	-63.20
CCN(CC1CC[N@@H+](CC2=CC=CC=C2)C1)C(=O)C1CC2(CC(C(=O)[O-])C2)C1	REAL300004374084	1	60	0.0	-74.83	449.55	13.72	-61.11
CCN(CC1CC[N@H+](CC2=CC=CC=C2)C1)C(=O)C1=CC(OC)=CC(C(=O)[O-])=N1	REAL300004374085	0	56	0.0	-65.47	434.14	11.52	-53.95
CCN(CC1CC[N@@H+](CC2=CC=CC=C2)C1)C(=O)C1=CC(OC)=CC(C(=O)[O-])=N1	REAL300004374085	1	56	0.0	-57.45	435.28	11.61	-45.84
CCN(CC1CC[N@H+](CC2=CC=CC=C2)C1)C(=O)C1=CC=C(C(=O)[O-])N1C	REAL300004374086	0	54	0.0	-76.55	400.15	11.77	-64.78
CCN(CC1CC[N@@H+](CC2=CC=CC=C2)C1)C(=O)C1=CC=C(C(=O)[O-])N1C	REAL300004374086	1	54	0.0	-76.92	401.58	11.82	-65.10
CCN(CC1CC[N@H+](CC2=CC=CC=C2)C1)C(=O)C1(C(=O)[O-])CC=CC1	REAL300004374087	0	54	0.0	-67.55	395.34	11.81	-55.74
CCN(CC1CC[N@@H+](CC2=CC=CC=C2)C1)C(=O)C1(C(=O)[O-])CC=CC1	REAL300004374087	1	54	0.0	-59.88	390.86	11.78	-48.10
CCN(CC1CC[N@H+](CC2=CC=CC=C2)C1)C(=O)C1=CC=C(CCC(=O)[O-])C=C1	REAL300004374088	0	59	0.0	-74.45	450.62	14.20	-60.25
CCN(CC1CC[N@@H+](CC2=CC=CC=C2)C1)C(=O)C1=CC=C(CCC(=O)[O-])C=C1	REAL300004374088	1	59	0.0	-73.17	445.72	14.17	-59.00
CCN(CC1CC[N@H+](CC2=CC=CC=C2)C1)C(=O)C1=C(C(=O)[O-])C(C)=NN1	REAL300004374089	0	53	0.0	-67.48	408.40	9.59	-57.89
CCN(CC1CC[N@@H+](CC2=CC=CC=C2)C1)C(=O)C1=C(C(=O)[O-])C(C)=NN1	REAL300004374089	1	53	0.0	-80.52	398.50	11.18	-69.34
CCN(CC1CC[N@H+](CC2=CC=CC=C2)C1)C(=O)C1=NNC(C)=C1C(=O)[O-]	REAL300004374089	1	53	0.0	-75.37	400.13	11.19	-64.18
CCN(CC1CC[N@@H+](CC2=CC=CC=C2)C1)C(=O)C1=NNC(C)=C1C(=O)[O-]	REAL300004374089	1	53	0.0	-75.64	403.98	11.41	-64.23
CCN(CC1CC[N@H+](CC2=CC=CC=C2)C1)C(=O)CC1(CC(=O)[O-])CC1	REAL300004374090	0	56	0.0	-66.12	422.06	12.81	-53.31
CCN(CC1CC[N@@H+](CC2=CC=CC=C2)C1)C(=O)CC1(CC(=O)[O-])CC1	REAL300004374090	1	56	0.0	-68.55	422.26	12.86	-55.69
CCN(CC1CC[N@H+](CC2=CC=CC=C2)C1)C(=O)C1=CSC(C(=O)[O-])=N1	REAL300004374091	0	49	0.0	-65.82	395.84	11.11	-54.71
CCN(CC1CC[N@@H+](CC2=CC=CC=C2)C1)C(=O)C1=CSC(C(=O)[O-])=N1	REAL300004374091	1	49	0.0	-57.19	397.54	11.12	-46.07
CCN(CC1CC[N@H+](CC2=CC=CC=C2)C1)C(=O)C(OC)C(=O)[O-]	REAL300004374092	0	50	0.0	-62.07	381.32	10.39	-51.68
CCN(CC1CC[N@@H+](CC2=CC=CC=C2)C1)C(=O)C(OC)C(=O)[O-]	REAL300004374092	1	50	0.0	-64.03	373.89	10.19	-53.84
CCN(CC1CC[N@H+](CC2=CC=CC=C2)C1)C(=O)[C@@]1(C)C[C@H]1C(=O)[O-]	REAL300004374093	0	53	0.0	-67.49	392.25	11.62	-55.87
CCN(CC1CC[N@@H+](CC2=CC=CC=C2)C1)C(=O)[C@@]1(C)C[C@H]1C(=O)[O-]	REAL300004374093	1	53	0.0	-68.98	397.84	12.65	-56.33
CCN(CC1CC[N@H+](CC2=CC=CC=C2)C1)C(=O)C1=C(C)SC(C(=O)[O-])=C1	REAL300004374094	0	53	0.0	-65.03	423.29	12.64	-52.39
CCN(CC1CC[N@@H+](CC2=CC=CC=C2)C1)C(=O)C1=C(C)SC(C(=O)[O-])=C1	REAL300004374094	1	53	0.0	-70.73	422.97	12.68	-58.05
CCN(CC1CC[N@H+](CC2=CC=CC=C2)C1)C(=O)C1=C(F)C=CC(C(=O)[O-])=C1C	REAL300004374095	0	56	0.0	-68.96	433.60	13.27	-55.69
CCN(CC1CC[N@@H+](CC2=CC=CC=C2)C1)C(=O)C1=C(F)C=CC(C(=O)[O-])=C1C	REAL300004374095	1	56	0.0	-73.47	433.49	13.25	-60.22
CCN(CC1CC[N@H+](CC2=CC=CC=C2)C1)C(=O)CCC1=CC=CN=C1C(=O)[O-]	REAL300004374096	0	58	0.0	-77.93	437.97	12.41	-65.52
CCN(CC1CC[N@@H+](CC2=CC=CC=C2)C1)C(=O)CCC1=CC=CN=C1C(=O)[O-]	REAL300004374096	1	58	0.0	-72.21	443.11	12.55	-59.66
CCN(CC1CC[N@H+](CC2=CC=CC=C2)C1)C(=O)C12CC(C(=O)[O-])(C1)CO2	REAL300004374097	0	55	0.0	-71.64	415.95	11.25	-60.39
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C[C@]1(C(=O)N2CCN(C3CC[N@H+](CC4=CC=CC=C4)C3)CC2)C[C@H]1C(=O)[O-]	REAL300004379607	0	56	0.0	-77.01	417.70	9.48	-67.53
C[C@]1(C(=O)N2CCN(C3CC[N@@H+](CC4=CC=CC=C4)C3)CC2)C[C@H]1C(=O)[O-]	REAL300004379607	1	56	0.0	-66.24	412.23	9.35	-56.89
O=C([O-])C12CC(C(=O)N3CCN(C4CC[N@H+](CC5=CC=CC=C5)C4)CC3)(C1)OC2	REAL300004379608	0	58	0.0	-73.14	434.57	8.70	-64.44
O=C([O-])C12CC(C(=O)N3CCN(C4CC[N@@H+](CC5=CC=CC=C5)C4)CC3)(C1)OC2	REAL300004379608	1	58	0.0	-73.12	434.02	8.70	-64.42
CC(C(=O)[O-])C(=O)N1CCN(C2CC[N@H+](CC3=CC=CC=C3)C2)CC1	REAL300004379609	0	52	0.0	-71.64	390.04	8.45	-63.19
CC(C(=O)[O-])C(=O)N1CCN(C2CC[N@@H+](CC3=CC=CC=C3)C2)CC1	REAL300004379609	1	52	0.0	-85.13	385.42	8.24	-76.89
CC1CC1(C(=O)[O-])C(=O)N1CCN(C2CC[N@H+](CC3=CC=CC=C3)C2)CC1	REAL300004379610	0	56	0.0	-67.96	414.85	9.74	-58.22
CC1CC1(C(=O)[O-])C(=O)N1CCN(C2CC[N@@H+](CC3=CC=CC=C3)C2)CC1	REAL300004379610	1	56	0.0	-73.12	410.28	9.14	-63.98
CN1N=CC(C(=O)[O-])=C1C(=O)N1CCN(C2CC[N@H+](CC3=CC=CC=C3)C2)CC1	REAL300004379611	0	56	0.0	-83.06	433.24	8.19	-74.87
CN1N=CC(C(=O)[O-])=C1C(=O)N1CCN(C2CC[N@@H+](CC3=CC=CC=C3)C2)CC1	REAL300004379611	1	56	0.0	-81.41	433.61	8.21	-73.20
C=C1CCC1(C(=O)[O-])C(=O)N1CCN(C2CC[N@H+](CC3=CC=CC=C3)C2)CC1	REAL300004379612	0	57	0.0	-70.59	424.27	9.92	-60.67
C=C1CCC1(C(=O)[O-])C(=O)N1CCN(C2CC[N@@H+](CC3=CC=CC=C3)C2)CC1	REAL300004379612	1	57	0.0	-66.67	421.03	9.81	-56.86
O=C([O-])C1=CSC(C(=O)N2CCN(C3CC[N@H+](CC4=CC=CC=C4)C3)CC2)=C1	REAL300004379613	0	53	0.0	-85.57	412.46	9.16	-76.41
O=C([O-])C1=CSC(C(=O)N2CCN(C3CC[N@@H+](CC4=CC=CC=C4)C3)CC2)=C1	REAL300004379613	1	53	0.0	-83.32	417.92	9.52	-73.80
CC(C)[C@]1(C(=O)N2CCN(C3CC[N@H+](CC4=CC=CC=C4)C3)CC2)C[C@H]1C(=O)[O-]	REAL300004379614	0	62	0.0	-70.87	444.06	10.66	-60.21
CC(C)[C@]1(C(=O)N2CCN(C3CC[N@@H+](CC4=CC=CC=C4)C3)CC2)C[C@H]1C(=O)[O-]	REAL300004379614	1	62	0.0	-67.97	448.11	10.49	-57.48
CC1(C)[C@H](C(=O)[O-])[C@@H]1C(=O)N1CCN(C2CC[N@H+](CC3=CC=CC=C3)C2)CC1	REAL300004379615	0	59	0.0	-77.50	428.75	10.06	-67.44
CC1(C)[C@H](C(=O)[O-])[C@@H]1C(=O)N1CCN(C2CC[N@@H+](CC3=CC=CC=C3)C2)CC1	REAL300004379615	1	59	0.0	-80.34	432.17	10.26	-70.08
CC(C)NS(=O)(=O)NCCNC(=O)C[N@@H+]1CCCC(C(=O)[O-])C1	REAL300004379735	0	49	0.0	-56.96	389.22	0.66	-56.30
CC(C)NS(=O)(=O)NCCNC(=O)C[N@H+]1CCCC(C(=O)[O-])C1	REAL300004379735	1	49	0.0	-58.01	389.86	0.68	-57.33
CC(C)OC1=CC(O)=CC=C1NC(=O)C[N@@H+]1CCCC(C(=O)[O-])C1	REAL300004379852	1	48	0.0	-47.55	364.61	5.08	-42.47
CC(C)OC1=CC(O)=CC=C1NC(=O)C[N@H+]1CCCC(C(=O)[O-])C1	REAL300004379852	1	48	0.0	-48.48	364.53	5.41	-43.07
O=C([O-])C1CCC[N@H+](CC(=O)NC2=CC=CC=C2C2=NC=C3CCCCN32)C1	REAL300004379983	0	54	0.0	-45.59	402.92	11.12	-34.47
O=C([O-])C1CCC[N@@H+](CC(=O)NC2=CC=CC=C2C2=NC=C3CCCCN32)C1	REAL300004379983	1	54	0.0	-46.41	404.55	10.61	-35.80
O=C([O-])C1CCC[N@H+](CC(=O)N2CCC(C3=NC=C4CCCCN43)CC2)C1	REAL300004380095	0	57	0.0	-49.85	409.99	10.44	-39.41
O=C([O-])C1CCC[N@@H+](CC(=O)N2CCC(C3=NC=C4CCCCN43)CC2)C1	REAL300004380095	1	57	0.0	-52.10	417.40	10.88	-41.22
O=C([O-])C1CCC[N@@H+](CC(=O)N2CCC(O)(C3=CC=CC=C3Cl)CC2)C1	REAL300004380286	0	51	0.0	-47.66	385.13	8.17	-39.49
O=C([O-])C1CCC[N@H+](CC(=O)N2CCC(O)(C3=CC=CC=C3Cl)CC2)C1	REAL300004380286	1	51	0.0	-44.55	377.71	7.71	-36.84
O=C([O-])C1CCC[N@@H+](CC(=O)NC[C@H](O)C2=CC=C(F)C=C2)C1	REAL300004380400	0	44	0.0	-50.78	345.86	5.16	-45.62
O=C([O-])C1CCC[N@H+](CC(=O)NC[C@H](O)C2=CC=C(F)C=C2)C1	REAL300004380400	1	44	0.0	-52.26	352.06	5.18	-47.08
COC1=CC(CCO)=CC=C1NC(=O)C[N@@H+]1CCCC(C(=O)[O-])C1	REAL300004380507	1	48	0.0	-48.00	365.97	4.41	-43.59
COC1=CC(CCO)=CC=C1NC(=O)C[N@H+]1CCCC(C(=O)[O-])C1	REAL300004380507	1	48	0.0	-48.72	367.61	4.83	-43.89
O=C([O-])C1CCC[N@@H+](CC(=O)N2CCC(CO)(CC3=CC=CC=C3)CC2)C1	REAL300004380623	0	57	0.0	-47.88	402.43	8.94	-38.94
O=C([O-])C1CCC[N@H+](CC(=O)N2CCC(CO)(CC3=CC=CC=C3)CC2)C1	REAL300004380623	1	57	0.0	-45.20	394.96	8.48	-36.72
CCCN(C(=O)C1CC[NH+](CC2=CC=CC=C2)CC1)C(C)C(=O)[O-]	REAL300004381676	0	52	0.0	-78.09	385.06	12.01	-66.08
CCCN(C(=O)C1CC[NH+](CC2=CSC(C)=N2)CC1)C(C)C(=O)[O-]	REAL300004382908	1	51	0.0	-75.46	394.60	9.86	-65.60
CCCN(C(=O)CCC1=CC=C(OCC[NH+](C)C)C=C1)C(C)C(=O)[O-]	REAL300004382952	0	55	0.0	-67.45	420.19	10.96	-56.49
CCCN(C(=O)C1=CC=CC(C[N@H+](C)CC2=CC=CC=C2)=C1)C(C)C(=O)[O-]	REAL300004382957	0	55	0.0	-49.73	412.68	12.66	-37.07
CCCN(C(=O)C1=CC=CC(C[N@@H+](C)CC2=CC=CC=C2)=C1)C(C)C(=O)[O-]	REAL300004382957	1	55	0.0	-52.51	412.49	12.69	-39.82
CCCN(C(=O)C1=CC=C(NC2=CC=[NH+]C=C2)C=C1)C(C)C(=O)[O-]	REAL300004383066	0	45	0.0	-61.52	343.58	8.00	-53.52
CCCN(C(=O)C1CCC([NH+]2CCOCC2)CC1)C(C)C(=O)[O-]	REAL300004383084	0	53	0.0	-50.52	366.72	8.73	-41.79
CCCN(C(=O)CCCC[NH+]1CCOCC1)C(C)C(=O)[O-]	REAL300004383103	1	49	0.0	-63.71	364.39	7.80	-55.91
CCCN(C(=O)C1=CC=C(C[N@H+](CC)C(C)C)C=C1)C(C)C(=O)[O-]	REAL300004383104	0	54	0.0	-62.37	377.57	10.33	-52.04
CCCN(C(=O)C1=CC=C(C[N@@H+](CC)C(C)C)C=C1)C(C)C(=O)[O-]	REAL300004383104	1	54	0.0	-51.15	381.07	10.39	-40.76
CCCN(C(=O)C1CC[N@H+](CC2=CC=CC=C2)C1)C(C)C(=O)[O-]	REAL300004383119	0	49	0.0	-70.41	370.53	11.47	-58.94
CCCN(C(=O)C1CC[N@@H+](CC2=CC=CC=C2)C1)C(C)C(=O)[O-]	REAL300004383119	1	49	0.0	-55.29	368.04	10.53	-44.76
CCCN(C(=O)C1CC[NH+](C2CCSC2)CC1)C(C)C(=O)[O-]	REAL300004383120	0	50	0.0	-75.87	369.87	10.75	-65.12
CCCN(C(=O)CC1([NH+]2CCOCC2)CCCC1)C(C)C(=O)[O-]	REAL300004383141	0	53	0.0	-55.00	362.12	8.12	-46.88
CCCN(C(=O)C(C)[N@H+](C)CC1=CC=CC=C1)C(C)C(=O)[O-]	REAL300004383144	0	48	0.0	-43.51	358.20	9.97	-33.54
CCCN(C(=O)C(C)[N@@H+](C)CC1=CC=CC=C1)C(C)C(=O)[O-]	REAL300004383144	1	48	0.0	-35.87	357.22	9.84	-26.03
CCCN(C(=O)C1CCC[N@H+](CCC2=CC=CC=C2)C1)C(C)C(=O)[O-]	REAL300004383151	0	55	0.0	-53.60	397.28	12.75	-40.85
CCCN(C(=O)C1CCC[N@@H+](CCC2=CC=CC=C2)C1)C(C)C(=O)[O-]	REAL300004383151	1	55	0.0	-57.56	396.63	12.87	-44.69
CCCN(C(=O)CCC[NH+](CCC)CCC)C(C)C(=O)[O-]	REAL300004383171	0	53	0.0	-51.88	385.37	10.13	-41.75
CCCN(C(=O)C1=CC=C(C[NH+]2CCCC2)C=C1)C(C)C(=O)[O-]	REAL300004383186	0	49	0.0	-53.62	355.63	9.88	-43.74
CCCN(C(=O)C1=CC=CC(C[NH+]2CCCCC2)=C1)C(C)C(=O)[O-]	REAL300004383191	0	52	0.0	-45.90	377.51	10.93	-34.97
CCCN(C(=O)C1CC[NH+](C2CCN(CC)CC2)CC1)C(C)C(=O)[O-]	REAL300004383197	0	60	0.0	-71.86	415.09	9.54	-62.32
CCCN(C(=O)C1=CC=C(C[NH+]2CC(C)OC(C)C2)C=C1)C(C)C(=O)[O-]	REAL300004383203	1	56	0.0	-50.51	406.37	9.68	-40.83
CCCN(C(=O)CC1C[N@H+](CC2=CC=CC=C2)CCO1)C(C)C(=O)[O-]	REAL300004383213	1	53	0.0	-63.25	402.08	10.84	-52.41
CCCN(C(=O)CC1C[N@@H+](CC2=CC=CC=C2)CCO1)C(C)C(=O)[O-]	REAL300004383213	1	53	0.0	-62.69	399.95	10.62	-52.07
CCCN(C(=O)C1=C(C)N(C2=CC=[NH+]C=C2)N=C1)C(C)C(=O)[O-]	REAL300004383227	1	43	0.0	-70.37	343.50	7.70	-62.67
CCCN(C(=O)C1=CC=C(C[NH+]2CCCCC2)C=C1)C(C)C(=O)[O-]	REAL300004383230	0	52	0.0	-52.99	372.78	10.60	-42.39
CCCN(C(=O)C1=NOC(C[NH+]2CCCC2)=C1)C(C)C(=O)[O-]	REAL300004383240	1	45	0.0	-65.91	347.17	8.73	-57.18
CCCN(C(=O)C1=CC=C(CC[NH+](C)C)C=C1)C(C)C(=O)[O-]	REAL300004383241	0	48	0.0	-58.21	354.20	9.65	-48.56
CCCN(C(=O)C1C[N@H+](CC2=CC=CC=C2)CCO1)C(C)C(=O)[O-]	REAL300004383244	1	50	0.0	-60.26	367.68	9.71	-50.55
CCCN(C(=O)C1C[N@@H+](CC2=CC=CC=C2)CCO1)C(C)C(=O)[O-]	REAL300004383244	1	50	0.0	-62.96	376.24	10.00	-52.96
CCCN(C(=O)C(C)[NH+]1CCC(CC2=CC=CC=C2)CC1)C(C)C(=O)[O-]	REAL300004383252	0	58	0.0	-37.64	418.24	12.44	-25.20
CCCN(C(=O)C[N@H+](C)CCC1=CC=CC=C1)C(C)C(=O)[O-]	REAL300004383277	0	48	0.0	-52.37	366.94	10.69	-41.68
CCCN(C(=O)C[N@@H+](C)CCC1=CC=CC=C1)C(C)C(=O)[O-]	REAL300004383277	1	48	0.0	-52.00	364.76	10.48	-41.52
CCCN(C(=O)CC[N@H+](C)CCOCCOC)C(C)C(=O)[O-]	REAL300004383278	0	52	0.0	-69.06	396.69	7.74	-61.32
CCCN(C(=O)CC[N@@H+](C)CCOCCOC)C(C)C(=O)[O-]	REAL300004383278	1	52	0.0	-56.16	393.75	6.72	-49.44
CCCN(C(=O)CCC[NH+]1CCN(C2=CC=CC=C2)CC1)C(C)C(=O)[O-]	REAL300004383284	0	57	0.0	-52.61	420.26	10.31	-42.30
CCCN(C(=O)CCN1CC[NH+](C(C)C)CC1)C(C)C(=O)[O-]	REAL300004383310	0	53	0.0	-59.20	382.20	7.46	-51.74
CCCN(C(=O)CC[NH+]1CCN(C(C)C)CC1)C(C)C(=O)[O-]	REAL300004383310	1	53	0.0	-55.10	377.79	7.17	-47.93
CCCN(C(=O)CCCN1CC[NH+](C(C)C)CC1)C(C)C(=O)[O-]	REAL300004383311	0	56	0.0	-60.18	404.66	8.27	-51.91
CCCN(C(=O)CCC[NH+]1CCN(C(C)C)CC1)C(C)C(=O)[O-]	REAL300004383311	1	56	0.0	-49.97	399.13	7.94	-42.03
CCCN(C(=O)CC[NH+]1CCN(C2=CC=CC(C)=C2)CC1)C(C)C(=O)[O-]	REAL300004383315	0	57	0.0	-58.85	420.33	10.21	-48.64
CCCN(C(=O)CC[NH+]1CCN(C2=CC=CC=C2)CC1)C(C)C(=O)[O-]	REAL300004383316	0	54	0.0	-58.60	398.93	9.55	-49.05
CCCN(C(=O)C1CCC[N@H+](CC2=CC=CN=C2)C1)C(C)C(=O)[O-]	REAL300004383319	0	51	0.0	-64.68	382.33	9.41	-55.27
CCCN(C(=O)C1CCC[N@@H+](CC2=CC=CN=C2)C1)C(C)C(=O)[O-]	REAL300004383319	1	51	0.0	-58.56	381.26	9.41	-49.15
CCCN(C(=O)C(C)[N@@H+]1CCC2=CC=CC=C2C1)C(C)C(=O)[O-]	REAL300004383323	1	49	0.0	-53.73	358.24	11.09	-42.64
CCCN(C(=O)C(C)[N@H+]1CCC2=CC=CC=C2C1)C(C)C(=O)[O-]	REAL300004383323	1	49	0.0	-48.60	358.82	10.44	-38.16
CCCN(C(=O)CC1CC[N@H+](CC2=CC=CC=C2)C1)C(C)C(=O)[O-]	REAL300004383340	0	52	0.0	-62.39	393.00	11.53	-50.86
CCCN(C(=O)CC1CC[N@@H+](CC2=CC=CC=C2)C1)C(C)C(=O)[O-]	REAL300004383340	1	52	0.0	-61.45	390.52	11.40	-50.05
CCCN(C(=O)C1=NNC(C2CCC[N@@H+]2C)=C1)C(C)C(=O)[O-]	REAL300004383350	1	46	0.0	-69.05	350.13	7.53	-61.52
CCCN(C(=O)C1=NNC(C2CCC[N@H+]2C)=C1)C(C)C(=O)[O-]	REAL300004383350	1	46	0.0	-80.69	350.55	8.40	-72.29
CCCN(C(=O)C1CCC[N@H+](CC2=CC=CC(F)=C2)C1)C(C)C(=O)[O-]	REAL300004383357	0	52	0.0	-63.13	390.78	11.02	-52.11
CCCN(C(=O)C1CCC[N@@H+](CC2=CC=CC(F)=C2)C1)C(C)C(=O)[O-]	REAL300004383357	1	52	0.0	-56.97	393.13	11.34	-45.63
CCCN(C(=O)CC[NH+]1CCN(C2=CC=CC=N2)CC1)C(C)C(=O)[O-]	REAL300004383359	0	53	0.0	-56.90	396.15	8.86	-48.04
CCCN(C(=O)C1CC[N@@H+](C2CCCCC2)C1)C(C)C(=O)[O-]	REAL300004383382	0	52	0.0	-56.57	368.68	9.97	-46.60
CCCN(C(=O)C1CC[N@H+](C2CCCCC2)C1)C(C)C(=O)[O-]	REAL300004383382	1	52	0.0	-63.18	368.21	10.72	-52.46
CCCN(C(=O)C1=CC=CC(CN2CC[NH+](C)CC2)=C1)C(C)C(=O)[O-]	REAL300004383400	0	54	0.0	-65.59	393.82	8.34	-57.25
CCCN(C(=O)C1=CC=C(CN2CC[NH+](C)CC2)C=C1)C(C)C(=O)[O-]	REAL300004383401	0	54	0.0	-66.08	401.83	8.50	-57.58
CCCN(C(=O)C1=CC=C(C[NH+]2CCN(C)CC2)C=C1)C(C)C(=O)[O-]	REAL300004383401	1	54	0.0	-52.92	389.61	8.10	-44.82
CCCN(C(=O)C1=CC=C(OCC[NH+](CC)CC)C=C1)C(C)C(=O)[O-]	REAL300004383402	0	55	0.0	-56.94	398.12	9.94	-47.00
CCCN(C(=O)C1=CC=C(C[NH+]2CCC(CO)CC2)C=C1)C(C)C(=O)[O-]	REAL300004383455	0	56	0.0	-51.27	406.65	8.02	-43.25
CCCN(C(=O)C1CCC[N@H+](CC2=CC=CC=C2)C1)C(C)C(=O)[O-]	REAL300004383457	0	52	0.0	-53.36	376.50	11.24	-42.12
CCCN(C(=O)C1CCC[N@@H+](CC2=CC=CC=C2)C1)C(C)C(=O)[O-]	REAL300004383457	1	52	0.0	-55.39	385.40	11.19	-44.20
CCCN(C(=O)C1=CC=C2NC3=C(C[N@H+](C)CC3)C2=C1)C(C)C(=O)[O-]	REAL300004383537	1	50	0.0	-78.51	371.35	9.58	-68.93
CCCN(C(=O)C1=CC=C2NC3=C(C[N@@H+](C)CC3)C2=C1)C(C)C(=O)[O-]	REAL300004383537	1	50	0.0	-76.86	372.42	9.39	-67.47
CCCN(C(=O)C1=CC=C(C[NH+](CC)CC)O1)C(C)C(=O)[O-]	REAL300004383575	0	48	0.0	-83.48	357.74	10.03	-73.45
CCCN(C(=O)C1CCN(C2=CC=C(C)C=[NH+]2)CC1)C(C)C(=O)[O-]	REAL300004383577	1	51	0.0	-74.15	377.34	9.86	-64.29
CCCN(C(=O)C1=CC=C(N2CC[NH+](C(C)C)CC2)C=C1)C(C)C(=O)[O-]	REAL300004383580	0	57	0.0	-51.98	403.99	9.45	-42.53
CCCN(C(=O)C1=CN(C2=CC=[NH+]C=C2)N=C1)C(C)C(=O)[O-]	REAL300004383587	1	40	0.0	-63.03	321.74	7.16	-55.87
CCCN(C(=O)C1C[N@H+](CC2=CC=CC=C2)CC1C)C(C)C(=O)[O-]	REAL300004383611	0	52	0.0	-54.79	385.61	11.22	-43.57
CCCN(C(=O)C1C[N@@H+](CC2=CC=CC=C2)CC1C)C(C)C(=O)[O-]	REAL300004383611	1	52	0.0	-39.52	381.12	10.79	-28.73
CCCN(C(=O)C=CC1=CC=C(OCC[NH+](C)C)C=C1)C(C)C(=O)[O-]	REAL300004383626	0	53	0.0	-78.21	407.49	10.61	-67.60
CCCN(C(=O)C1=CC=C(C[NH+]2CCCCC2)O1)C(C)C(=O)[O-]	REAL300004383638	0	49	0.0	-52.99	369.82	10.42	-42.57
CCCN(C(=O)C1C[N@H+](C)CC1C(F)(F)F)C(C)C(=O)[O-]	REAL300004383882	0	42	0.0	-58.39	314.63	7.40	-50.99
CCCN(C(=O)C1C[N@@H+](C)CC1C(F)(F)F)C(C)C(=O)[O-]	REAL300004383882	1	42	0.0	-56.38	320.85	7.76	-48.62
CCCN(C(=O)C1=CC=CC(CC[NH+](C)C)=C1)C(C)C(=O)[O-]	REAL300004384169	0	48	0.0	-60.00	357.71	9.75	-50.25
CCCN(C(=O)C1=CC=C(OCC[NH+](C)C)C=C1)C(C)C(=O)[O-]	REAL300004384172	0	49	0.0	-58.58	363.08	8.61	-49.97
CCCN(C(=O)CC1CC[NH+](CC2=CC=CC=C2)CC1)C(C)C(=O)[O-]	REAL300004384232	0	55	0.0	-62.47	407.67	12.25	-50.22
CCCN(C(=O)C1=CC=C(C[N@@H+]2CCOC(C)C2)C=C1)C(C)C(=O)[O-]	REAL300004384234	1	53	0.0	-54.05	379.04	8.97	-45.08
CCCN(C(=O)C1=CC=C(C[N@H+]2CCOC(C)C2)C=C1)C(C)C(=O)[O-]	REAL300004384234	1	53	0.0	-81.76	383.70	9.34	-72.42
C#CCN1C=C(CNC(=O)C[N@H+]2CCCC(C(=O)[O-])C2)C=N1	REAL300004384322	0	42	0.0	-53.91	346.80	6.59	-47.32
C#CCN1C=C(CNC(=O)C[N@@H+]2CCCC(C(=O)[O-])C2)C=N1	REAL300004384322	1	42	0.0	-51.36	340.59	6.56	-44.80
CC1=CC=C([C@H](O)CNC(=O)C[N@@H+]2CCCC(C(=O)[O-])C2)C=C1	REAL300004384414	0	47	0.0	-49.26	366.92	5.67	-43.59
CC1=CC=C([C@H](O)CNC(=O)C[N@H+]2CCCC(C(=O)[O-])C2)C=C1	REAL300004384414	1	47	0.0	-49.94	367.55	5.70	-44.24
CC1=CC(S(N)(=O)=O)=CC=C1CNC(=O)C[N@@H+]1CCCC(C(=O)[O-])C1	REAL300004384550	0	48	0.0	-56.41	382.00	2.86	-53.55
CC1=CC(S(N)(=O)=O)=CC=C1CNC(=O)C[N@H+]1CCCC(C(=O)[O-])C1	REAL300004384550	1	48	0.0	-58.14	388.07	3.17	-54.97
CS(=O)(=O)C1=CC=CN=C1CNC(=O)C[N@@H+]1CCCC(C(=O)[O-])C1	REAL300004384696	1	45	0.0	-59.09	352.55	3.92	-55.17
CS(=O)(=O)C1=CC=CN=C1CNC(=O)C[N@H+]1CCCC(C(=O)[O-])C1	REAL300004384696	1	45	0.0	-53.14	362.46	3.27	-49.87
CC1=CC=CN=C1OC1CCN(C(=O)C[N@@H+]2CCCC(C(=O)[O-])C2)CC1	REAL300004384829	0	53	0.0	-49.07	400.69	8.38	-40.69
CC1=CC=CN=C1OC1CCN(C(=O)C[N@H+]2CCCC(C(=O)[O-])C2)CC1	REAL300004384829	1	53	0.0	-46.46	393.29	7.94	-38.52
C=CC[N@@H+](C)CCN(CC)C(=O)C1=CC=CC(OCC(=O)[O-])=C1	REAL300004384880	0	47	0.0	-74.96	368.11	9.59	-65.37
C=CC[N@H+](C)CCN(CC)C(=O)C1=CC=CC(OCC(=O)[O-])=C1	REAL300004384880	1	47	0.0	-72.52	371.09	9.66	-62.86
C=CC[N@@H+](C)CCN(CC)C(=O)C1=CC=CC=C1SC(C)C(=O)[O-]	REAL300004384881	0	50	0.0	-69.21	388.95	10.97	-58.24
C=CC[N@H+](C)CCN(CC)C(=O)C1=CC=CC=C1SC(C)C(=O)[O-]	REAL300004384881	1	50	0.0	-74.19	402.72	11.35	-62.84
C=CC[N@@H+](C)CCN(CC)C(=O)C1=CC=C(OCC(=O)[O-])C(OCC)=C1	REAL300004384882	0	54	0.0	-77.41	420.84	10.29	-67.12
C=CC[N@H+](C)CCN(CC)C(=O)C1=CC=C(OCC(=O)[O-])C(OCC)=C1	REAL300004384882	1	54	0.0	-77.06	418.95	10.25	-66.81
C=CC[N@@H+](C)CCN(CC)C(=O)CCC1=CC=C(C(=O)[O-])C=C1	REAL300004384883	0	49	0.0	-76.66	388.11	11.22	-65.44
C=CC[N@H+](C)CCN(CC)C(=O)CCC1=CC=C(C(=O)[O-])C=C1	REAL300004384883	1	49	0.0	-76.51	389.37	11.26	-65.25
C=CC[N@@H+](C)CCN(CC)C(=O)C=CC1=CC=C(C(=O)[O-])C=C1	REAL300004384884	0	47	0.0	-76.06	377.58	10.98	-65.08
C=CC[N@H+](C)CCN(CC)C(=O)C=CC1=CC=C(C(=O)[O-])C=C1	REAL300004384884	1	47	0.0	-75.35	374.81	10.90	-64.45
C=CC[N@@H+](C)CCN(CC)C(=O)CNS(=O)(=O)C1=CC=C(C(=O)[O-])C=C1	REAL300004384885	0	51	0.0	-73.87	420.77	6.07	-67.80
C=CC[N@H+](C)CCN(CC)C(=O)CNS(=O)(=O)C1=CC=C(C(=O)[O-])C=C1	REAL300004384885	1	51	0.0	-73.72	422.03	6.12	-67.60
C=CC[N@@H+](C)CCN(CC)C(=O)C1=CC(C(=O)[O-])=CC([N+](=O)[O-])=C1	REAL300004384886	0	45	0.0	-63.20	363.80	9.91	-53.29
C=CC[N@H+](C)CCN(CC)C(=O)C1=CC(C(=O)[O-])=CC([N+](=O)[O-])=C1	REAL300004384886	1	45	0.0	-48.38	363.62	9.80	-38.58
C=CC[N@@H+](C)CCN(CC)C(=O)C1=CC(C(=O)[O-])=CC([N+](=O)[O-])=C1	REAL300004384887	0	45	0.0	-63.20	363.80	9.91	-53.29
C=CC[N@H+](C)CCN(CC)C(=O)C1=CC(C(=O)[O-])=CC([N+](=O)[O-])=C1	REAL300004384887	1	45	0.0	-48.38	363.62	9.80	-38.58
C=CC[N@@H+](C)CCN(CC)C(=O)C1=CC=C(N2N=CC(C(=O)[O-])=C2C)C=C1	REAL300004384888	0	53	0.0	-77.50	410.22	10.77	-66.73
C=CC[N@H+](C)CCN(CC)C(=O)C1=CC=C(N2N=CC(C(=O)[O-])=C2C)C=C1	REAL300004384888	1	53	0.0	-76.63	415.01	10.93	-65.70
C=CC[N@@H+](C)CCN(CC)C(=O)C1=CC(C(=O)[O-])=NN1C1=CC=CC=C1	REAL300004384889	0	50	0.0	-77.00	393.48	10.44	-66.56
C=CC[N@H+](C)CCN(CC)C(=O)C1=CC(C(=O)[O-])=NN1C1=CC=CC=C1	REAL300004384889	1	50	0.0	-77.33	390.98	10.27	-67.06
C=CC[N@@H+](C)CCN(CC)C(=O)CCC1=CC=CC=C1C(=O)[O-]	REAL300004384890	0	49	0.0	-70.90	379.55	10.96	-59.94
C=CC[N@H+](C)CCN(CC)C(=O)CCC1=CC=CC=C1C(=O)[O-]	REAL300004384890	1	49	0.0	-70.56	380.82	11.00	-59.56
C=CC[N@@H+](C)CCN(CC)C(=O)C1=CC(C)=C(OCC(=O)[O-])C(C)=C1	REAL300004384891	0	53	0.0	-73.74	410.72	11.08	-62.66
C=CC[N@H+](C)CCN(CC)C(=O)C1=CC(C)=C(OCC(=O)[O-])C(C)=C1	REAL300004384891	1	53	0.0	-73.83	415.12	11.19	-62.64
C=CC[N@@H+](C)CCN(CC)C(=O)CC1=CC=CC(C(=O)[O-])=C1	REAL300004384892	0	46	0.0	-80.73	366.75	10.41	-70.32
C=CC[N@H+](C)CCN(CC)C(=O)CC1=CC=CC(C(=O)[O-])=C1	REAL300004384892	1	46	0.0	-80.40	368.02	10.44	-69.96
C=CC[N@@H+](C)CCN(CC)C(=O)C1=CC=C(C(=O)[O-])C=C1F	REAL300004384893	0	43	0.0	-72.49	350.68	9.56	-62.93
C=CC[N@H+](C)CCN(CC)C(=O)C1=CC=C(C(=O)[O-])C=C1F	REAL300004384893	1	43	0.0	-70.42	341.80	9.36	-61.06
C=CC[N@@H+](C)CCN(CC)C(=O)CC1=CC=C(C(=O)[O-])C=C1	REAL300004384894	0	46	0.0	-80.48	366.71	10.41	-70.07
C=CC[N@H+](C)CCN(CC)C(=O)CC1=CC=C(C(=O)[O-])C=C1	REAL300004384894	1	46	0.0	-80.06	367.97	10.47	-69.59
C=CC[N@@H+](C)CCN(CC)C(=O)C1=CC=C(C(=O)[O-])C(C)=N1	REAL300004384895	0	45	0.0	-64.91	350.95	9.49	-55.42
C=CC[N@H+](C)CCN(CC)C(=O)C1=CC=C(C(=O)[O-])C(C)=N1	REAL300004384895	1	45	0.0	-64.99	352.21	9.52	-55.47
C=CC[N@@H+](C)CCN(CC)C(=O)C1=CC(Br)=CC(C(=O)[O-])=C1	REAL300004384896	0	43	0.0	-69.64	360.05	9.93	-59.71
C=CC[N@H+](C)CCN(CC)C(=O)C1=CC(Br)=CC(C(=O)[O-])=C1	REAL300004384896	1	43	0.0	-69.42	361.32	9.97	-59.45
C=CC[N@@H+](C)CCN(CC)C(=O)C1=CC=CC(CC(=O)[O-])=C1	REAL300004384897	0	46	0.0	-73.05	355.52	9.94	-63.11
C=CC[N@H+](C)CCN(CC)C(=O)C1=CC=CC(CC(=O)[O-])=C1	REAL300004384897	1	46	0.0	-69.67	359.06	10.04	-59.63
C=CC[N@@H+](C)CCN(CC)C(=O)C1=CC=CC=C1C1=CC=CC=C1C(=O)[O-]	REAL300004384898	0	53	0.0	-70.37	414.82	13.27	-57.10
C=CC[N@H+](C)CCN(CC)C(=O)C1=CC=CC=C1C1=CC=CC=C1C(=O)[O-]	REAL300004384898	1	53	0.0	-68.70	412.24	12.91	-55.79
C=CC[N@@H+](C)CCN(CC)C(=O)C1=C(CC(=O)[O-])OC=C1C	REAL300004384899	0	46	0.0	-69.83	365.69	9.06	-60.77
C=CC[N@H+](C)CCN(CC)C(=O)C1=C(CC(=O)[O-])OC=C1C	REAL300004384899	1	46	0.0	-67.11	368.49	9.13	-57.98
C=CC[N@@H+](C)CCN(CC)C(=O)CC1CCC(C(=O)[O-])CC1	REAL300004384900	0	52	0.0	-74.61	382.82	10.57	-64.04
C=CC[N@H+](C)CCN(CC)C(=O)CC1CCC(C(=O)[O-])CC1	REAL300004384900	1	52	0.0	-74.93	388.10	10.72	-64.21
C=CC[N@@H+](C)CCN(CC)C(=O)C12CCC(C(=O)[O-])(CC1)C2	REAL300004384901	0	50	0.0	-78.56	364.10	9.71	-68.85
C=CC[N@H+](C)CCN(CC)C(=O)C12CCC(C(=O)[O-])(CC1)C2	REAL300004384901	1	50	0.0	-77.07	361.05	9.59	-67.48
C=CC[N@@H+](C)CCN(CC)C(=O)C12CCC(C(=O)[O-])(CC1)CC2	REAL300004384902	0	53	0.0	-74.52	369.08	9.85	-64.67
C=CC[N@H+](C)CCN(CC)C(=O)C12CCC(C(=O)[O-])(CC1)CC2	REAL300004384902	1	53	0.0	-75.10	375.55	10.03	-65.07
C=CC[N@@H+](C)CCN(CC)C(=O)C1=CC=NC2=C(C(=O)[O-])C=NN21	REAL300004384903	0	45	0.0	-83.93	361.27	8.16	-75.77
C=CC[N@H+](C)CCN(CC)C(=O)C1=CC=NC2=C(C(=O)[O-])C=NN21	REAL300004384903	1	45	0.0	-83.98	362.52	8.18	-75.80
C=CC[N@@H+](C)CCN(CC)C(=O)C1=C(CC(=O)[O-])C2=CC=CC=C2N1	REAL300004384904	0	50	0.0	-73.38	387.48	11.01	-62.37
C=CC[N@H+](C)CCN(CC)C(=O)C1=C(CC(=O)[O-])C2=CC=CC=C2N1	REAL300004384904	1	50	0.0	-55.43	398.10	10.11	-45.32
C=CC[N@@H+](C)CCN(CC)C(=O)CC1CCCC2=CC=C(C(=O)[O-])C=C21	REAL300004384905	0	56	0.0	-69.29	420.77	12.62	-56.67
C=CC[N@H+](C)CCN(CC)C(=O)CC1CCCC2=CC=C(C(=O)[O-])C=C21	REAL300004384905	1	56	0.0	-74.27	422.33	12.70	-61.57
C=CC[N@@H+](C)CCN(CC)C(=O)C1=CC=C(C=CC(=O)[O-])O1	REAL300004384906	0	44	0.0	-67.47	358.02	9.42	-58.05
C=CC[N@H+](C)CCN(CC)C(=O)C1=CC=C(C=CC(=O)[O-])O1	REAL300004384906	1	44	0.0	-67.34	358.94	9.48	-57.86
C=CC[N@@H+](C)CCN(CC)C(=O)C1(C(=O)[O-])CC2(CCC2)C1	REAL300004384907	0	50	0.0	-60.13	366.54	9.93	-50.20
C=CC[N@H+](C)CCN(CC)C(=O)C1(C(=O)[O-])CC2(CCC2)C1	REAL300004384907	1	50	0.0	-60.23	367.81	9.95	-50.28
C=CC[N@@H+](C)CCN(CC)C(=O)C1=CC=C(OCC(=O)[O-])C=C1	REAL300004384908	0	47	0.0	-71.45	369.76	9.61	-61.84
C=CC[N@H+](C)CCN(CC)C(=O)C1=CC=C(OCC(=O)[O-])C=C1	REAL300004384908	1	47	0.0	-71.65	367.49	9.53	-62.12
C=CC[N@@H+](C)CCN(CC)C(=O)C1CC(C(=O)[O-])=NN1C1=CC=CC=C1	REAL300004384909	0	52	0.0	-81.87	404.49	10.10	-71.77
C=CC[N@H+](C)CCN(CC)C(=O)C1CC(C(=O)[O-])=NN1C1=CC=CC=C1	REAL300004384909	1	52	0.0	-81.63	405.75	10.13	-71.50
C=CC[N@@H+](C)CCN(CC)C(=O)C1=CC=C(CC(=O)[O-])C=C1	REAL300004384910	0	46	0.0	-70.82	360.92	10.11	-60.71
C=CC[N@H+](C)CCN(CC)C(=O)C1=CC=C(CC(=O)[O-])C=C1	REAL300004384910	1	46	0.0	-67.89	358.62	10.04	-57.85
C=CC[N@@H+](C)CCN(CC)C(=O)C1=CC=C(C=CC(=O)[O-])C=C1	REAL300004384911	0	47	0.0	-74.12	370.85	10.63	-63.49
C=CC[N@H+](C)CCN(CC)C(=O)C1=CC=C(C=CC(=O)[O-])C=C1	REAL300004384911	1	47	0.0	-73.90	368.58	10.55	-63.35
C=CC[N@@H+](C)CCN(CC)C(=O)C=CC1=CC(C(=O)[O-])=CO1	REAL300004384912	0	44	0.0	-71.98	358.06	9.11	-62.87
C=CC[N@H+](C)CCN(CC)C(=O)C=CC1=CC(C(=O)[O-])=CO1	REAL300004384912	1	44	0.0	-71.75	359.33	9.14	-62.61
C=CC[N@@H+](C)CCN(CC)C(=O)C1=CC=CC=C1CCC(=O)[O-]	REAL300004384913	0	49	0.0	-70.88	381.47	10.97	-59.91
C=CC[N@H+](C)CCN(CC)C(=O)C1=CC=CC=C1CCC(=O)[O-]	REAL300004384913	1	49	0.0	-72.34	380.78	10.90	-61.44
C=CC[N@@H+](C)CCN(CC)C(=O)COCC1=C(C(=O)[O-])N=CO1	REAL300004384914	0	46	0.0	-81.15	374.80	5.50	-75.65
C=CC[N@H+](C)CCN(CC)C(=O)COCC1=C(C(=O)[O-])N=CO1	REAL300004384914	1	46	0.0	-80.76	376.07	5.55	-75.21
C=CC[N@@H+](C)CCN(CC)C(=O)C=CC1=CC=C(C(=O)[O-])O1	REAL300004384915	0	44	0.0	-69.91	359.63	9.48	-60.43
C=CC[N@H+](C)CCN(CC)C(=O)C=CC1=CC=C(C(=O)[O-])O1	REAL300004384915	1	44	0.0	-69.84	360.90	9.51	-60.33
C=CC[N@@H+](C)CCN(CC)C(=O)C1=CC=C(C)C(C(=O)[O-])=C1	REAL300004384916	0	46	0.0	-75.86	351.47	9.74	-66.12
C=CC[N@H+](C)CCN(CC)C(=O)C1=CC=C(C)C(C(=O)[O-])=C1	REAL300004384916	1	46	0.0	-75.43	352.73	9.79	-65.64
C=CC[N@@H+](C)CCN(CC)C(=O)C1=CC(C(=O)[O-])=CN=C1C	REAL300004384917	0	45	0.0	-63.85	358.65	8.28	-55.57
C=CC[N@H+](C)CCN(CC)C(=O)C1=CC(C(=O)[O-])=CN=C1C	REAL300004384917	1	45	0.0	-63.82	359.90	8.30	-55.52
C=CC[N@@H+](C)CCN(CC)C(=O)CCCN1C=CC(C(=O)[O-])=N1	REAL300004384918	0	49	0.0	-86.12	391.72	9.28	-76.84
C=CC[N@H+](C)CCN(CC)C(=O)CCCN1C=CC(C(=O)[O-])=N1	REAL300004384918	1	49	0.0	-85.64	392.98	9.31	-76.33
C=CC[N@@H+](C)CCN(CC)C(=O)[C@H]1CC[C@@H](CCC(=O)[O-])O1	REAL300004384919	0	50	0.0	-77.96	382.80	9.52	-68.44
C=CC[N@H+](C)CCN(CC)C(=O)[C@H]1CC[C@@H](CCC(=O)[O-])O1	REAL300004384919	1	50	0.0	-77.58	383.95	9.56	-68.02
C=CC[N@@H+](C)CCN(CC)C(=O)CC[C@@H]1C[C@H](C(=O)[O-])CO1	REAL300004384920	0	50	0.0	-69.50	384.84	8.53	-60.97
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CC1=C(C(=O)N2CCC[N@@H+](CC3CCCO3)CC2)C=C(C(=O)[O-])S1	REAL300004387489	1	48	0.0	-65.74	370.99	8.99	-56.75
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COC1=CC(C(=O)[O-])=C(Cl)C(C(=O)N2CCC[N@H+](CC3CCCO3)CC2)=C1	REAL300004387491	0	52	0.0	-65.86	399.59	8.71	-57.15
COC1=CC(C(=O)[O-])=C(Cl)C(C(=O)N2CCC[N@@H+](CC3CCCO3)CC2)=C1	REAL300004387491	1	52	0.0	-65.71	400.30	8.80	-56.91
CC1=C(C(=O)[O-])C=CC(F)=C1C(=O)N1CCC[N@H+](CC2CCCO2)CC1	REAL300004387492	0	51	0.0	-63.65	380.07	9.66	-53.99
CC1=C(C(=O)[O-])C=CC(F)=C1C(=O)N1CCC[N@@H+](CC2CCCO2)CC1	REAL300004387492	1	51	0.0	-65.72	387.21	9.85	-55.87
O=C([O-])C1=C2C=C(C(=O)N3CCC[N@H+](CC4CCCO4)CC3)SC2=CC=C1	REAL300004387493	0	51	0.0	-89.67	386.03	10.00	-79.67
O=C([O-])C1=C2C=C(C(=O)N3CCC[N@@H+](CC4CCCO4)CC3)SC2=CC=C1	REAL300004387493	1	51	0.0	-89.20	385.01	10.03	-79.17
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O=C([O-])C1=CC=C(/C=C/C(=O)N2CCC[N@@H+](CC3CCCO3)CC2)C=C1	REAL300004387496	1	52	0.0	-77.76	393.08	10.58	-67.18
CC1CC1(C(=O)[O-])C(=O)N1CCC[N@H+](CC2CCCO2)CC1	REAL300004387497	0	48	0.0	-44.03	345.45	8.16	-35.87
CC1CC1(C(=O)[O-])C(=O)N1CCC[N@@H+](CC2CCCO2)CC1	REAL300004387497	1	48	0.0	-51.13	346.19	8.01	-43.12
O=C([O-])C1(C(=O)N2CCC[N@H+](CC3CCCO3)CC2)CC2(CCC2)C1	REAL300004387498	0	55	0.0	-46.69	389.33	9.81	-36.88
O=C([O-])C1(C(=O)N2CCC[N@@H+](CC3CCCO3)CC2)CC2(CCC2)C1	REAL300004387498	1	55	0.0	-55.67	384.32	9.67	-46.00
CN1N=CC(C(=O)[O-])=C1C(=O)N1CCC[N@H+](CC2CCCO2)CC1	REAL300004387499	0	48	0.0	-55.84	364.45	6.68	-49.16
CN1N=CC(C(=O)[O-])=C1C(=O)N1CCC[N@@H+](CC2CCCO2)CC1	REAL300004387499	1	48	0.0	-56.13	363.28	6.72	-49.41
O=C([O-])C1=CSC2=C1NC(C(=O)N1CCC[N@H+](CC3CCCO3)CC1)=C2	REAL300004387500	0	49	0.0	-54.33	377.57	8.72	-45.61
O=C([O-])C1=CSC2=C1NC(C(=O)N1CCC[N@@H+](CC3CCCO3)CC1)=C2	REAL300004387500	1	49	0.0	-53.05	376.45	8.86	-44.19
O=C([O-])C1=CC2=C(C=C(C(=O)N3CCC[N@H+](CC4CCCO4)CC3)N2)S1	REAL300004387501	0	49	0.0	-73.87	377.79	8.87	-65.00
O=C([O-])C1=CC2=C(C=C(C(=O)N3CCC[N@@H+](CC4CCCO4)CC3)N2)S1	REAL300004387501	1	49	0.0	-73.11	377.11	8.92	-64.19
O=C([O-])C1=COC2=C1NC(C(=O)N1CCC[N@H+](CC3CCCO3)CC1)=C2	REAL300004387502	0	49	0.0	-57.38	368.90	7.87	-49.51
O=C([O-])C1=COC2=C1NC(C(=O)N1CCC[N@@H+](CC3CCCO3)CC1)=C2	REAL300004387502	1	49	0.0	-56.51	368.04	7.97	-48.54
CC1=C(C(=O)[O-])C=CC=C1C(=O)N1CCC[N@H+](CC2CCCO2)CC1	REAL300004387503	0	51	0.0	-69.61	372.34	9.54	-60.07
CC1=C(C(=O)[O-])C=CC=C1C(=O)N1CCC[N@@H+](CC2CCCO2)CC1	REAL300004387503	1	51	0.0	-68.50	371.42	9.64	-58.86
O=C([O-])C1=CC=C(C=CC(=O)N2CCC[N@H+](CC3CCCO3)CC2)C=N1	REAL300004387504	0	51	0.0	-77.48	388.49	8.81	-68.67
O=C([O-])C1=CC=C(C=CC(=O)N2CCC[N@@H+](CC3CCCO3)CC2)C=N1	REAL300004387504	1	51	0.0	-77.78	388.88	8.81	-68.97
C=C1CCC1(C(=O)[O-])C(=O)N1CCC[N@H+](CC2CCCO2)CC1	REAL300004387505	0	49	0.0	-47.09	352.22	8.27	-38.82
C=C1CCC1(C(=O)[O-])C(=O)N1CCC[N@@H+](CC2CCCO2)CC1	REAL300004387505	1	49	0.0	-58.42	356.19	8.46	-49.96
O=C([O-])C1=CSC(C(=O)N2CCC[N@H+](CC3CCCO3)CC2)=C1	REAL300004387506	0	45	0.0	-84.55	344.13	7.74	-76.81
O=C([O-])C1=CSC(C(=O)N2CCC[N@@H+](CC3CCCO3)CC2)=C1	REAL300004387506	1	45	0.0	-83.88	343.10	7.79	-76.09
O=C([O-])[C@H]1[C@@H]2CC[C@@H](O2)[C@H]1C(=O)N1CCC[N@H+](CC2CCCO2)CC1	REAL300004387507	0	53	0.0	-75.49	378.00	7.60	-67.89
O=C([O-])[C@H]1[C@@H]2CC[C@@H](O2)[C@H]1C(=O)N1CCC[N@@H+](CC2CCCO2)CC1	REAL300004387507	1	53	0.0	-67.76	377.07	7.49	-60.27
O=C([O-])C1=CC=CC2=C(C(=O)N3CCC[N@H+](CC4CCCO4)CC3)C=CC=C12	REAL300004387508	0	54	0.0	-73.85	398.03	11.13	-62.72
O=C([O-])C1=CC=CC2=C(C(=O)N3CCC[N@@H+](CC4CCCO4)CC3)C=CC=C12	REAL300004387508	1	54	0.0	-73.35	397.90	11.16	-62.19
CC(C)[C@]1(C(=O)N2CCC[N@H+](CC3CCCO3)CC2)C[C@H]1C(=O)[O-]	REAL300004387509	0	54	0.0	-65.09	377.90	9.74	-55.35
CC(C)[C@]1(C(=O)N2CCC[N@@H+](CC3CCCO3)CC2)C[C@H]1C(=O)[O-]	REAL300004387509	1	54	0.0	-41.95	375.79	8.95	-33.00
CC1=CC(C(=O)[O-])=CC=C1CC(=O)N1CCC[N@H+](CC2CCCO2)CC1	REAL300004387510	0	54	0.0	-83.32	400.34	10.61	-72.71
CC1=CC(C(=O)[O-])=CC=C1CC(=O)N1CCC[N@@H+](CC2CCCO2)CC1	REAL300004387510	1	54	0.0	-83.71	400.32	10.62	-73.09
O=C([O-])C1=CSC(CC(=O)N2CCC[N@H+](CC3CCCO3)CC2)=C1	REAL300004387511	0	48	0.0	-80.72	375.13	9.27	-71.45
O=C([O-])C1=CSC(CC(=O)N2CCC[N@@H+](CC3CCCO3)CC2)=C1	REAL300004387511	1	48	0.0	-74.94	375.32	9.29	-65.65
O=C([O-])C1=CC=C(CC(=O)N2CCC[N@H+](CC3CCCO3)CC2)C=C1F	REAL300004387512	0	51	0.0	-85.65	388.13	10.15	-75.50
O=C([O-])C1=CC=C(CC(=O)N2CCC[N@@H+](CC3CCCO3)CC2)C=C1F	REAL300004387512	1	51	0.0	-83.83	388.19	10.18	-73.65
CC1(C)[C@H](C(=O)[O-])[C@@H]1C(=O)N1CCC[N@H+](CC2CCCO2)CC1	REAL300004387513	0	51	0.0	-50.22	362.83	8.88	-41.34
CC1(C)[C@H](C(=O)[O-])[C@@H]1C(=O)N1CCC[N@@H+](CC2CCCO2)CC1	REAL300004387513	1	51	0.0	-47.46	356.48	9.31	-38.15
O=C([O-])C1=C2CCCCC2=C(C(=O)N2CCC[N@H+](CC3CCCO3)CC2)S1	REAL300004387514	0	55	0.0	-63.66	400.92	10.31	-53.35
O=C([O-])C1=C2CCCCC2=C(C(=O)N2CCC[N@@H+](CC3CCCO3)CC2)S1	REAL300004387514	1	55	0.0	-62.83	399.78	10.26	-52.57
O=C([O-])C12CCC(C(=O)N3CCC[N@H+](CC4CCCO4)CC3)(CC1)CC2	REAL300004387515	0	58	0.0	-74.05	392.41	9.67	-64.38
O=C([O-])C12CCC(C(=O)N3CCC[N@@H+](CC4CCCO4)CC3)(CC1)CC2	REAL300004387515	1	58	0.0	-74.33	394.43	9.72	-64.61
O=C([O-])C1CCC[N@H+](CC(=O)NC2=CC=CC=C2N2C=CN=C2)C1	REAL300004387577	0	44	0.0	-48.41	342.25	10.07	-38.34
O=C([O-])C1CCC[N@@H+](CC(=O)NC2=CC=CC=C2N2C=CN=C2)C1	REAL300004387577	1	44	0.0	-49.92	341.39	9.63	-40.29
C[NH+](C)CCOC1=CC=C(NC(=O)C2=CC=C(C(=O)[O-])C=C2)C=C1	REAL300004387611	0	44	0.0	-75.31	357.09	8.76	-66.55
C[NH+](C)CCOC1=CC=C(NC(=O)C2=CC=CC(OCC(=O)[O-])=C2)C=C1	REAL300004387612	0	48	0.0	-80.40	388.43	9.01	-71.39
C[NH+](C)CCOC1=CC=C(NC(=O)C2=CC=CC(C(=O)[O-])=C2)C=C1	REAL300004387613	0	44	0.0	-83.27	357.13	8.75	-74.52
C[NH+](C)CCOC1=CC=C(NC(=O)C2=CC=C(C(=O)[O-])S2)C=C1	REAL300004387614	0	41	0.0	-71.71	351.40	7.92	-63.79
C[NH+](C)CCOC1=CC=C(NC(=O)C2=CC=CC(C(=O)[O-])=N2)C=C1	REAL300004387615	0	43	0.0	-71.54	355.18	7.04	-64.50
CC(SC1=CC=CC=C1C(=O)NC1=CC=C(OCC[NH+](C)C)C=C1)C(=O)[O-]	REAL300004387616	0	51	0.0	-83.81	409.93	10.50	-73.31
C[NH+](C)CCOC1=CC=C(NC(=O)CCC2=CC=C(C(=O)[O-])C=C2)C=C1	REAL300004387617	0	50	0.0	-81.18	403.15	10.25	-70.93
C[NH+](C)CCOC1=CC=C(NC(=O)C2=CC=NC(C(=O)[O-])=C2)C=C1	REAL300004387618	0	43	0.0	-85.16	353.16	6.99	-78.17
C[NH+](C)CCOC1=CC=C(NC(=O)C=CC2=CC=C(C(=O)[O-])C=C2)C=C1	REAL300004387619	0	48	0.0	-80.41	391.58	9.95	-70.46
C[NH+](C)CCOC1=CC=C(NC(=O)C2=CC(C(=O)[O-])=CC([N+](=O)[O-])=C2)C=C1	REAL300004387620	0	46	0.0	-73.43	385.28	9.41	-64.02
C[NH+](C)CCOC1=CC=C(NC(=O)C2=CC(C(=O)[O-])=CC([N+](=O)[O-])=C2)C=C1	REAL300004387621	0	46	0.0	-73.43	385.28	9.41	-64.02
C[NH+](C)CCOC1=CC=C(NC(=O)C2=CC(C(=O)[O-])=NN2C2=CC=CC=C2)C=C1	REAL300004387622	0	51	0.0	-80.01	416.40	9.83	-70.18
C[NH+](C)CCOC1=CC=C(NC(=O)C2=CC=C(C(=O)[O-])O2)C=C1	REAL300004387623	0	41	0.0	-69.21	343.54	7.15	-62.06
C[NH+](C)CCOC1=CC=C(NC(=O)CCC2=CC=CC=C2C(=O)[O-])C=C1	REAL300004387624	0	50	0.0	-77.08	394.71	9.97	-67.11
CC1=CC(C(=O)NC2=CC=C(OCC[NH+](C)C)C=C2)=CC(C)=C1OCC(=O)[O-]	REAL300004387625	0	54	0.0	-76.89	432.22	10.58	-66.31
C[NH+](C)CCOC1=CC=C(NC(=O)CC2=CC=CC(C(=O)[O-])=C2)C=C1	REAL300004387626	0	47	0.0	-85.18	381.75	9.43	-75.75
C[NH+](C)CCOC1=CC=C(NC(=O)C2CCCC(C(=O)[O-])C2)C=C1	REAL300004387627	0	50	0.0	-85.14	376.75	8.82	-76.32
C[NH+](C)CCOC1=CC=C(NC(=O)C2=CC=C(C(=O)[O-])N=C2)C=C1	REAL300004387628	0	43	0.0	-75.86	352.99	6.97	-68.89
C[NH+](C)CCOC1=CC=C(NC(=O)C2=CC=C(C(=O)[O-])C=N2)C=C1	REAL300004387629	0	43	0.0	-68.32	354.51	7.02	-61.30
C[NH+](C)CCOC1=CC=C(NC(=O)CC(C)(C)CC(=O)[O-])C=C1	REAL300004387630	0	49	0.0	-75.80	366.51	8.18	-67.62
C[NH+](C)CCOC1=CC=C(NC(=O)C2=CC=C(C(=O)[O-])C=C2F)C=C1	REAL300004387631	0	44	0.0	-74.81	361.64	8.82	-65.99
C[NH+](C)CCOC1=CC=C(NC(=O)C2=CN=C(C(=O)[O-])C=N2)C=C1	REAL300004387632	0	42	0.0	-69.77	350.10	5.17	-64.60
C[NH+](C)CCOC1=CC=C(NC(=O)[C@H]2CC[C@H](C(=O)[O-])CC2)C=C1	REAL300004387633	0	50	0.0	-75.91	382.15	8.95	-66.96
C[NH+](C)CCOC1=CC=C(NC(=O)C2CCC(C(=O)[O-])CC2)C=C1	REAL300004387634	0	50	0.0	-76.64	383.49	8.98	-67.66
C[NH+](C)CCOC1=CC=C(NC(=O)CC2=CC=C(C(=O)[O-])C=C2)C=C1	REAL300004387635	0	47	0.0	-86.48	381.75	9.44	-77.04
C[NH+](C)CCOC1=CC=C(NC(=O)CN2C=C(C(=O)[O-])N=N2)C=C1	REAL300004387636	0	43	0.0	-88.87	358.89	5.43	-83.44
CC1=NC(C(=O)NC2=CC=C(OCC[NH+](C)C)C=C2)=CC=C1C(=O)[O-]	REAL300004387637	0	46	0.0	-68.97	370.82	7.54	-61.43
C[NH+](C)CCOC1=CC=C(NC(=O)C2=CC=C(C(=O)[O-])C=C2)C=C1	REAL300004387638	0	44	0.0	-75.31	357.09	8.76	-66.55
C[NH+](C)CCOC1=CC=C(NC(=O)[C@H]2CC[C@@H](C(=O)[O-])C2)C=C1	REAL300004387639	0	47	0.0	-80.74	365.05	8.34	-72.40
C[NH+](C)CCOC1=CC=C(NC(=O)C2=CC=CC(CC(=O)[O-])=C2)C=C1	REAL300004387640	0	47	0.0	-78.26	379.26	9.52	-68.74
C[NH+](C)CCOC1=CC=C(NC(=O)C2=C(CC(=O)[O-])OC=C2)C=C1	REAL300004387641	0	44	0.0	-79.13	359.81	7.66	-71.47
CC1=COC(CC(=O)[O-])=C1C(=O)NC1=CC=C(OCC[NH+](C)C)C=C1	REAL300004387642	0	47	0.0	-69.04	386.37	8.29	-60.75
C[NH+](C)CCOC1=CC=C(NC(=O)C2=CC(C(=O)[O-])=CC=N2)C=C1	REAL300004387643	0	43	0.0	-76.04	354.71	7.03	-69.01
C[NH+](C)CCOC1=CC=C(NC(=O)C23CC(C(=O)[O-])(C2)C3)C=C1	REAL300004387644	0	45	0.0	-75.47	360.83	8.30	-67.17
C[NH+](C)CCOC1=CC=C(NC(=O)C2(C(=O)[O-])CCC2)C=C1	REAL300004387645	0	44	0.0	-65.92	344.43	7.79	-58.13
C[NH+](C)CCOC1=CC=C(NC(=O)CC2CCC(C(=O)[O-])CC2)C=C1	REAL300004387646	0	53	0.0	-79.74	402.22	9.67	-70.07
C[NH+](C)CCOC1=CC=C(NC(=O)C23CCC(C(=O)[O-])(CC2)C3)C=C1	REAL300004387647	0	51	0.0	-83.30	391.36	9.13	-74.17
C[NH+](C)CCOC1=CC=C(NC(=O)C23CCC(C(=O)[O-])(CC2)CC3)C=C1	REAL300004387648	0	54	0.0	-75.75	400.94	9.64	-66.11
C[NH+](C)CCOC1=CC=C(NC(=O)CC(C)(C)CC(=O)[O-])C=C1	REAL300004387649	0	49	0.0	-75.80	366.51	8.18	-67.62
CC(CC(=O)[O-])CC(=O)NC1=CC=C(OCC[NH+](C)C)C=C1	REAL300004387650	0	46	0.0	-78.34	356.75	7.80	-70.54
C[NH+](C)CCOC1=CC=C(NC(=O)C2=CC=NC3=C(C(=O)[O-])C=NN32)C=C1	REAL300004387651	0	46	0.0	-81.89	378.94	8.07	-73.82
C[NH+](C)CCOC1=CC=C(NC(=O)C2=C(CC(=O)[O-])C3=CC=CC=C3N2)C=C1	REAL300004387652	0	51	0.0	-87.48	409.25	9.46	-78.02
C[NH+](C)CCOC1=CC=C(NC(=O)C2=NOC(C(=O)[O-])=C2)C=C1	REAL300004387653	0	40	0.0	-65.99	337.82	6.32	-59.67
C[NH+](C)CCOC1=CC=C(NC(=O)C2(C(=O)[O-])CCCC2)C=C1	REAL300004387654	0	47	0.0	-69.79	361.52	8.34	-61.45
C[NH+](C)CCOC1=CC=C(NC(=O)CC2CCCC3=CC=C(C(=O)[O-])C=C32)C=C1	REAL300004387655	0	57	0.0	-78.01	436.23	11.63	-66.38
CC1=C(C(=O)NC2=CC=C(OCC[NH+](C)C)C=C2)C=C(C(=O)[O-])O1	REAL300004387656	0	44	0.0	-71.90	360.26	7.90	-64.00
CC1=C(C(=O)[O-])OC(C(=O)NC2=CC=C(OCC[NH+](C)C)C=C2)=C1	REAL300004387657	0	44	0.0	-69.27	361.46	7.73	-61.54
C[NH+](C)CCOC1=CC=C(NC(=O)CN2C=C(C(=O)[O-])C=N2)C=C1	REAL300004387658	0	44	0.0	-81.62	364.10	6.90	-74.72
C[NH+](C)CCOC1=CC=C(NC(=O)C2=CC=C(C=CC(=O)[O-])O2)C=C1	REAL300004387659	0	45	0.0	-72.09	376.89	8.33	-63.76
C[NH+](C)CCOC1=CC=C(NC(=O)C2(C(=O)[O-])CC3(CCC3)C2)C=C1	REAL300004387660	0	51	0.0	-67.29	388.05	9.39	-57.90
C[NH+](C)CCOC1=CC=C(NC(=O)C2=CC=C(OCC(=O)[O-])C=C2)C=C1	REAL300004387661	0	48	0.0	-74.93	388.16	9.03	-65.90
C[NH+](C)CCOC1=CC=C(NC(=O)C2CC(C(=O)[O-])=NN2C2=CC=CC=C2)C=C1	REAL300004387662	0	53	0.0	-85.92	425.42	9.33	-76.59
C[NH+](C)CCOC1=CC=C(NC(=O)CCSCC(=O)[O-])C=C1	REAL300004387663	0	44	0.0	-74.71	367.18	7.94	-66.77
C[NH+](C)CCOC1=CC=C(NC(=O)C2=CC=C(C(=O)[O-])C=N2)C=C1	REAL300004387664	0	43	0.0	-68.32	354.51	7.02	-61.30
CN1N=C(C(=O)[O-])C=C1C(=O)NC1=CC=C(OCC[NH+](C)C)C=C1	REAL300004387665	0	44	0.0	-76.78	359.83	6.41	-70.37
C[C@@H]1C[C@H](C(=O)NC2=CC=C(OCC[NH+](C)C)C=C2)O[C@H]1C(=O)[O-]	REAL300004387666	0	48	0.0	-83.22	379.23	8.17	-75.05
C[NH+](C)CCOC1=CC=C(NC(=O)C(C)(C)CCC(=O)[O-])C=C1	REAL300004387667	0	49	0.0	-81.04	375.36	8.29	-72.75
C[NH+](C)CCOC1=CC=C(NC(=O)C2=CC=C(CC(=O)[O-])C=C2)C=C1	REAL300004387668	0	47	0.0	-73.19	379.54	9.51	-63.68
C[NH+](C)CCOC1=CC=C(NC(=O)C2=CC=C(C=CC(=O)[O-])C=C2)C=C1	REAL300004387669	0	48	0.0	-76.72	389.17	10.04	-66.68
C[NH+](C)CCOC1=CC=C(NC(=O)C=CC2=CC(C(=O)[O-])=CO2)C=C1	REAL300004387670	0	45	0.0	-75.61	376.40	8.20	-67.41
C[NH+](C)CCOC1=CC=C(NC(=O)C2=CC=CC=C2CCC(=O)[O-])C=C1	REAL300004387671	0	50	0.0	-79.58	391.80	10.24	-69.34
C[NH+](C)CCOC1=CC=C(NC(=O)COCC2=C(C(=O)[O-])N=CO2)C=C1	REAL300004387672	0	47	0.0	-87.61	389.91	4.41	-83.20
C[NH+](C)CCOC1=CC=C(NC(=O)C=CC2=CC=C(C(=O)[O-])O2)C=C1	REAL300004387673	0	45	0.0	-74.36	377.74	8.57	-65.79
C[NH+](C)CCOC1=CC=C(NC(=O)[C@H]2CC[C@@H](C(=O)[O-])C2)C=C1	REAL300004387674	0	47	0.0	-80.74	365.05	8.34	-72.40
CC1=CC=C(C(=O)NC2=CC=C(OCC[NH+](C)C)C=C2)C=C1C(=O)[O-]	REAL300004387675	0	47	0.0	-82.79	373.36	9.27	-73.52
C[NH+](C)CCOC1=CC=C(NC(=O)C2=CN=CC(C(=O)[O-])=C2)C=C1	REAL300004387676	0	43	0.0	-75.74	352.28	6.96	-68.78
CC1=NC=C(C(=O)[O-])C=C1C(=O)NC1=CC=C(OCC[NH+](C)C)C=C1	REAL300004387677	0	46	0.0	-67.31	368.33	7.62	-59.69
C[NH+](C)CCOC1=CC=C(NC(=O)CN2C=CC(C(=O)[O-])=N2)C=C1	REAL300004387678	0	44	0.0	-96.90	363.16	6.93	-89.97
C[NH+](C)CCOC1=CC=C(NC(=O)CCCN2C=CC(C(=O)[O-])=N2)C=C1	REAL300004387679	0	50	0.0	-95.78	406.77	8.30	-87.48
C[NH+](C)CCOC1=CC=C(NC(=O)[C@H]2CC[C@H]2C(=O)[O-])C=C1	REAL300004387680	0	44	0.0	-72.33	345.86	7.63	-64.70
C[NH+](C)CCOC1=CC=C(NC(=O)[C@H]2CC[C@@H](CCC(=O)[O-])O2)C=C1	REAL300004387681	0	51	0.0	-82.03	401.25	8.60	-73.43
C[NH+](C)CCOC1=CC=C(NC(=O)CC[C@@H]2C[C@H](C(=O)[O-])CO2)C=C1	REAL300004387682	0	51	0.0	-77.72	399.93	7.55	-70.17
C[NH+](C)CCOC1=CC=C(NC(=O)[C@H]2CC[C@H]2C(=O)[O-])C=C1	REAL300004387683	0	44	0.0	-72.33	345.86	7.63	-64.70
CC1=C(C(=O)NC2=CC=C(OCC[NH+](C)C)C=C2)OC(C(=O)[O-])=C1	REAL300004387684	0	44	0.0	-69.48	361.30	7.84	-61.64
C[NH+](C)CCOC1=CC=C(NC(=O)[C@@H]2C3C=CC(CC3)[C@@H]2C(=O)[O-])C=C1	REAL300004387685	0	52	0.0	-64.36	379.27	10.00	-54.36
CC(C)C(C(=O)[O-])C(=O)NC1=CC=C(OCC[NH+](C)C)C=C1	REAL300004387686	0	46	0.0	-63.90	349.68	7.90	-56.00
C[NH+](C)CCOC1=CC=C(NC(=O)[C@H]2CCCC[C@H]2C(=O)[O-])C=C1	REAL300004387687	0	50	0.0	-80.19	373.19	9.20	-70.99
C[NH+](C)CCOC1=CC=C(NC(=O)CN2CCCC(C(=O)[O-])C2)C=C1	REAL300004387688	1	52	0.0	-77.62	391.51	6.42	-71.20
C[NH+](C)CCOC1=CC=C(NC(=O)C2(C(=O)[O-])CC2C2=CC=CC=C2)C=C1	REAL300004387689	0	51	0.0	-63.73	397.01	10.61	-53.12
C[NH+](C)CCOC1=CC=C(NC(=O)C2=C(CC(=O)[O-])C3=CC=CC=C3N2)C=C1	REAL300004387690	0	51	0.0	-87.48	409.25	9.46	-78.02
C[NH+](C)CCOC1=CC=C(NC(=O)CN2C=C(C(=O)[O-])C3=CC=CC=C32)C=C1	REAL300004387691	0	51	0.0	-95.38	415.15	10.88	-84.50
C[NH+](C)CCOC1=CC=C(NC(=O)C2CC3(CC3C(=O)[O-])C2)C=C1	REAL300004387692	0	48	0.0	-84.90	375.02	9.81	-75.09
C[NH+](C)CCOC1=CC=C(NC(=O)[C@H]2C[C@@H](C(=O)[O-])C2)C=C1	REAL300004387693	0	44	0.0	-78.34	349.17	7.74	-70.60
CC(C)[C@@]1(C(=O)[O-])C[C@@H]1C(=O)NC1=CC=C(OCC[NH+](C)C)C=C1	REAL300004387694	0	50	0.0	-86.60	386.58	9.84	-76.76
CC1=CC=C(C(=O)[O-])C=C1C(=O)NC1=CC=C(OCC[NH+](C)C)C=C1	REAL300004387695	0	47	0.0	-70.66	372.92	9.44	-61.22
C[NH+](C)CCOC1=CC=C(NC(=O)C2CC(C)(C(=O)[O-])C2)C=C1	REAL300004387696	0	47	0.0	-75.46	362.34	8.00	-67.46
C[NH+](C)CCOC1=CC=C(NC(=O)C2=C(C(=O)[O-])SC=C2)C=C1	REAL300004387697	0	41	0.0	-80.90	344.36	8.61	-72.29
C[NH+](C)CCOC1=CC=C(NC(=O)C2=CC(C(=O)[O-])=NN2)C=C1	REAL300004387698	0	41	0.0	-78.64	340.99	5.17	-73.47
C[NH+](C)CCOC1=CC=C(NC(=O)C2=NNC(C(=O)[O-])=C2)C=C1	REAL300004387698	1	41	0.0	-67.96	342.20	5.11	-62.85
CC1=C(C(=O)[O-])C=NC=C1C(=O)NC1=CC=C(OCC[NH+](C)C)C=C1	REAL300004387699	0	46	0.0	-75.47	362.75	7.53	-67.94
CCCC(C(=O)[O-])C(=O)NC1=CC=C(OCC[NH+](C)C)C=C1	REAL300004387700	0	46	0.0	-65.62	358.26	7.96	-57.66
CC1=CC(C(=O)[O-])=CC=C1C(=O)NC1=CC=C(OCC[NH+](C)C)C=C1	REAL300004387701	0	47	0.0	-75.39	373.84	9.40	-65.99
C[NH+](C)CCOC1=CC=C(NC(=O)C2=CC=C(C(=O)[O-])C=C2Cl)C=C1	REAL300004387702	0	44	0.0	-73.43	369.60	9.25	-64.18
C[NH+](C)CCOC1=CC=C(NC(=O)C2CC3(CC(C(=O)[O-])C3)C2)C=C1	REAL300004387703	0	51	0.0	-78.42	398.03	9.62	-68.80
COC1=CC(C(=O)[O-])=NC(C(=O)NC2=CC=C(OCC[NH+](C)C)C=C2)=C1	REAL300004387704	0	47	0.0	-68.92	384.92	6.36	-62.56
CN1C(C(=O)[O-])=CC=C1C(=O)NC1=CC=C(OCC[NH+](C)C)C=C1	REAL300004387705	0	45	0.0	-75.86	360.03	7.97	-67.89
C[NH+](C)CCOC1=CC=C(NC(=O)C2(C(=O)[O-])CC=CC2)C=C1	REAL300004387706	0	45	0.0	-66.72	353.78	8.24	-58.48
C[NH+](C)CCOC1=CC=C(NC(=O)C2=CC=C(CCC(=O)[O-])C=C2)C=C1	REAL300004387707	0	50	0.0	-74.45	400.94	10.32	-64.13
CC1=C(C(=O)[O-])C(C(=O)NC2=CC=C(OCC[NH+](C)C)C=C2)=NN1	REAL300004387708	0	44	0.0	-80.70	355.31	6.58	-74.12
C[NH+](C)CCOC1=CC=C(NC(=O)CC2(CC(=O)[O-])CC2)C=C1	REAL300004387709	0	47	0.0	-70.38	368.12	8.50	-61.88
C[NH+](C)CCOC1=CC=C(NC(=O)C2CC3(C2)C(C(=O)[O-])C3(F)F)C=C1	REAL300004387710	0	48	0.0	-79.12	387.00	9.85	-69.27
C[NH+](C)CCOC1=CC=C(NC(=O)C2=CSC(C(=O)[O-])=N2)C=C1	REAL300004387711	0	40	0.0	-67.90	347.02	5.88	-62.02
C[NH+](C)CCOC1=CC=C(NC(=O)[C@@]2(C)C[C@H]2C(=O)[O-])C=C1	REAL300004387712	0	44	0.0	-84.18	346.74	8.72	-75.46
CC1=C(C(=O)NC2=CC=C(OCC[NH+](C)C)C=C2)C=C(C(=O)[O-])S1	REAL300004387713	0	44	0.0	-70.36	366.38	8.60	-61.76
C[NH+](C)CCOC1=CC=C(NC(=O)C2=CC3=C(SC(C(=O)[O-])=C3)S2)C=C1	REAL300004387714	0	44	0.0	-76.79	386.93	9.34	-67.45
COC1=CC(C(=O)[O-])=C(Cl)C(C(=O)NC2=CC=C(OCC[NH+](C)C)C=C2)=C1	REAL300004387715	0	48	0.0	-76.81	395.07	8.42	-68.39
CC1=C(C(=O)[O-])C=CC(F)=C1C(=O)NC1=CC=C(OCC[NH+](C)C)C=C1	REAL300004387716	0	47	0.0	-70.21	385.38	9.14	-61.07
C[NH+](C)CCOC1=CC=C(NC(=O)C2=CC3=C(C(=O)[O-])C=CC=C3S2)C=C1	REAL300004387717	0	47	0.0	-85.88	392.28	10.04	-75.84
C[NH+](C)CCOC1=CC=C(NC(=O)CCC2=CC=CN=C2C(=O)[O-])C=C1	REAL300004387718	0	49	0.0	-80.79	390.78	8.25	-72.54
C[NH+](C)CCOC1=CC=C(NC(=O)C23CC(C(=O)[O-])(C2)CO3)C=C1	REAL300004387719	0	46	0.0	-71.66	367.12	6.35	-65.31
C[NH+](C)CCOC1=CC=C(NC(=O)/C=C/C2=CC=C(C(=O)[O-])C=C2)C=C1	REAL300004387720	0	48	0.0	-80.51	391.62	9.95	-70.56
CC1CC1(C(=O)[O-])C(=O)NC1=CC=C(OCC[NH+](C)C)C=C1	REAL300004387721	0	44	0.0	-64.56	343.49	8.01	-56.55
C[NH+](C)CCOC1=CC=C(NC(=O)C2(C(=O)[O-])CC3(CCC3)C2)C=C1	REAL300004387722	0	51	0.0	-67.29	388.05	9.39	-57.90
CN1N=CC(C(=O)[O-])=C1C(=O)NC1=CC=C(OCC[NH+](C)C)C=C1	REAL300004387723	0	44	0.0	-75.08	362.72	6.20	-68.88
C[NH+](C)CCOC1=CC=C(NC(=O)C2=CC3=C(N2)C(C(=O)[O-])=CS3)C=C1	REAL300004387724	0	45	0.0	-71.31	382.24	7.78	-63.53
C[NH+](C)CCOC1=CC=C(NC(=O)C2=CC3=C(C=C(C(=O)[O-])S3)N2)C=C1	REAL300004387725	0	45	0.0	-75.99	382.70	7.90	-68.09
C[NH+](C)CCOC1=CC=C(NC(=O)C2=CC3=C(N2)C(C(=O)[O-])=CO3)C=C1	REAL300004387726	0	45	0.0	-72.10	373.60	6.92	-65.18
CC1=C(C(=O)[O-])C=CC=C1C(=O)NC1=CC=C(OCC[NH+](C)C)C=C1	REAL300004387727	0	47	0.0	-79.98	367.41	9.30	-70.68
C[NH+](C)CCOC1=CC=C(NC(=O)C=CC2=CC=C(C(=O)[O-])N=C2)C=C1	REAL300004387728	0	47	0.0	-82.27	387.40	8.17	-74.10
C=C1CCC1(C(=O)[O-])C(=O)NC1=CC=C(OCC[NH+](C)C)C=C1	REAL300004387729	0	45	0.0	-67.17	357.48	8.21	-58.96
C[NH+](C)CCOC1=CC=C(NC(=O)C2=CC(C(=O)[O-])=CS2)C=C1	REAL300004387730	0	41	0.0	-78.87	350.33	7.77	-71.10
C[NH+](C)CCOC1=CC=C(NC(=O)[C@@H]2[C@H]3CC[C@H](O3)[C@@H]2C(=O)[O-])C=C1	REAL300004387731	0	49	0.0	-76.71	376.08	7.08	-69.63
C[NH+](C)CCOC1=CC=C(NC(=O)C2=CC=CC3=C(C(=O)[O-])C=CC=C23)C=C1	REAL300004387732	0	50	0.0	-81.62	393.36	10.85	-70.77
CC(C)[C@]1(C(=O)NC2=CC=C(OCC[NH+](C)C)C=C2)C[C@H]1C(=O)[O-]	REAL300004387733	0	50	0.0	-79.04	384.55	8.80	-70.24
CC1=CC(C(=O)[O-])=CC=C1CC(=O)NC1=CC=C(OCC[NH+](C)C)C=C1	REAL300004387734	0	50	0.0	-87.62	398.76	9.89	-77.73
C[NH+](C)CCOC1=CC=C(NC(=O)CC2=CC(C(=O)[O-])=CS2)C=C1	REAL300004387735	0	44	0.0	-84.25	373.34	8.57	-75.68
C[NH+](C)CCOC1=CC=C(NC(=O)CC2=CC=C(C(=O)[O-])C(F)=C2)C=C1	REAL300004387736	0	47	0.0	-89.13	386.34	9.47	-79.66
C[NH+](C)CCOC1=CC=C(NC(=O)[C@H]2[C@@H](C(=O)[O-])C2(C)C)C=C1	REAL300004387737	0	47	0.0	-74.68	363.98	8.29	-66.39
C[NH+](C)CCOC1=CC=C(NC(=O)C2=C3CCCCC3=C(C(=O)[O-])S2)C=C1	REAL300004387738	0	51	0.0	-72.26	405.95	10.29	-61.97
C[NH+](C)CCOC1=CC=C(NC(=O)C23CCC(C(=O)[O-])(CC2)CC3)C=C1	REAL300004387739	0	54	0.0	-75.75	400.94	9.64	-66.11
CC1=CC=CC=C1C[N@@H+]1CCCN(C(=O)C2=CC=C(C(=O)[O-])C=C2)CC1	REAL300004387740	0	50	0.0	-71.99	377.63	12.27	-59.72
CC1=CC=CC=C1C[N@H+]1CCCN(C(=O)C2=CC=C(C(=O)[O-])C=C2)CC1	REAL300004387740	1	50	0.0	-71.99	377.12	12.25	-59.74
CC1=CC=CC=C1C[N@@H+]1CCCN(C(=O)C2=CC=CC(OCC(=O)[O-])=C2)CC1	REAL300004387741	0	54	0.0	-84.53	404.50	12.33	-72.20
CC1=CC=CC=C1C[N@H+]1CCCN(C(=O)C2=CC=CC(OCC(=O)[O-])=C2)CC1	REAL300004387741	1	54	0.0	-77.70	407.50	12.47	-65.23
CC1=CC=CC=C1C[N@@H+]1CCCN(C(=O)C2=CC=CC(C(=O)[O-])=C2)CC1	REAL300004387742	0	50	0.0	-86.86	373.43	12.04	-74.82
CC1=CC=CC=C1C[N@H+]1CCCN(C(=O)C2=CC=CC(C(=O)[O-])=C2)CC1	REAL300004387742	1	50	0.0	-89.14	371.12	12.01	-77.13
CC1=CC=CC=C1C[N@@H+]1CCCN(C(=O)C2=CC=C(C(=O)[O-])S2)CC1	REAL300004387743	0	47	0.0	-70.17	364.20	11.13	-59.04
CC1=CC=CC=C1C[N@H+]1CCCN(C(=O)C2=CC=C(C(=O)[O-])S2)CC1	REAL300004387743	1	47	0.0	-70.41	363.88	11.18	-59.23
CC1=CC=CC=C1C[N@@H+]1CCCN(C(=O)C2=CC=CC(C(=O)[O-])=N2)CC1	REAL300004387744	0	49	0.0	-52.16	370.56	11.54	-40.62
CC1=CC=CC=C1C[N@H+]1CCCN(C(=O)C2=CC=CC(C(=O)[O-])=N2)CC1	REAL300004387744	1	49	0.0	-51.71	370.90	11.59	-40.12
CC1=CC=CC=C1C[N@@H+]1CCCN(C(=O)CCC2=CC=C(C(=O)[O-])C=C2)CC1	REAL300004387745	0	56	0.0	-79.10	424.43	14.06	-65.04
CC1=CC=CC=C1C[N@H+]1CCCN(C(=O)CCC2=CC=C(C(=O)[O-])C=C2)CC1	REAL300004387745	1	56	0.0	-78.86	423.88	14.14	-64.72
CC1=CC=CC=C1C[N@@H+]1CCCN(C(=O)C2=CC=NC(C(=O)[O-])=C2)CC1	REAL300004387746	0	49	0.0	-68.78	372.67	10.51	-58.27
CC1=CC=CC=C1C[N@H+]1CCCN(C(=O)C2=CC=NC(C(=O)[O-])=C2)CC1	REAL300004387746	1	49	0.0	-79.72	373.33	10.47	-69.25
CC1=CC=CC=C1C[N@@H+]1CCCN(C(=O)C=CC2=CC=C(C(=O)[O-])C=C2)CC1	REAL300004387747	0	54	0.0	-80.55	411.49	13.83	-66.72
CC1=CC=CC=C1C[N@H+]1CCCN(C(=O)C=CC2=CC=C(C(=O)[O-])C=C2)CC1	REAL300004387747	1	54	0.0	-81.28	412.06	13.75	-67.53
CC1=CC=CC=C1C[N@@H+]1CCCN(C(=O)C2=CC(C(=O)[O-])=CC([N+](=O)[O-])=C2)CC1	REAL300004387748	0	52	0.0	-64.00	406.31	12.92	-51.08
CC1=CC=CC=C1C[N@H+]1CCCN(C(=O)C2=CC(C(=O)[O-])=CC([N+](=O)[O-])=C2)CC1	REAL300004387748	1	52	0.0	-72.30	404.47	12.90	-59.40
CC1=CC=CC=C1C[N@@H+]1CCCN(C(=O)C2=CC(C(=O)[O-])=CC([N+](=O)[O-])=C2)CC1	REAL300004387749	0	52	0.0	-64.00	406.31	12.92	-51.08
CC1=CC=CC=C1C[N@H+]1CCCN(C(=O)C2=CC(C(=O)[O-])=CC([N+](=O)[O-])=C2)CC1	REAL300004387749	1	52	0.0	-72.30	404.47	12.90	-59.40
CC1=CC=CC=C1C[N@@H+]1CCCN(C(=O)C2=CC=C(C(=O)[O-])O2)CC1	REAL300004387750	0	47	0.0	-59.77	360.66	11.04	-48.73
CC1=CC=CC=C1C[N@H+]1CCCN(C(=O)C2=CC=C(C(=O)[O-])O2)CC1	REAL300004387750	1	47	0.0	-59.06	360.91	11.08	-47.98
CC1=CC=CC=C1C[N@@H+]1CCCN(C(=O)CCC2=CC=CC=C2C(=O)[O-])CC1	REAL300004387751	0	56	0.0	-60.94	415.39	13.88	-47.06
CC1=CC=CC=C1C[N@H+]1CCCN(C(=O)CCC2=CC=CC=C2C(=O)[O-])CC1	REAL300004387751	1	56	0.0	-60.77	415.27	13.86	-46.91
CC1=CC=CC=C1C[N@@H+]1CCCN(C(=O)CC2=CC=CC(C(=O)[O-])=C2)CC1	REAL300004387752	0	53	0.0	-86.89	402.63	13.32	-73.57
CC1=CC=CC=C1C[N@H+]1CCCN(C(=O)CC2=CC=CC(C(=O)[O-])=C2)CC1	REAL300004387752	1	53	0.0	-87.60	402.52	13.31	-74.29
CC1=CC=CC=C1C[N@@H+]1CCCN(C(=O)C2(C(=O)[O-])CC2)CC1	REAL300004387753	0	47	0.0	-60.67	349.34	10.75	-49.92
CC1=CC=CC=C1C[N@H+]1CCCN(C(=O)C2(C(=O)[O-])CC2)CC1	REAL300004387753	1	47	0.0	-47.98	347.17	10.76	-37.22
CC1=CC=CC=C1C[N@@H+]1CCCN(C(=O)C2(C(=O)[O-])CC2)CC1	REAL300004387754	0	47	0.0	-60.67	349.34	10.75	-49.92
CC1=CC=CC=C1C[N@H+]1CCCN(C(=O)C2(C(=O)[O-])CC2)CC1	REAL300004387754	1	47	0.0	-47.98	347.17	10.76	-37.22
CC1=CC=CC=C1C[N@@H+]1CCCN(C(=O)C2CCCC(C(=O)[O-])C2)CC1	REAL300004387755	0	56	0.0	-82.98	399.61	12.59	-70.39
CC1=CC=CC=C1C[N@H+]1CCCN(C(=O)C2CCCC(C(=O)[O-])C2)CC1	REAL300004387755	1	56	0.0	-84.16	392.67	12.36	-71.80
CC1=CC=CC=C1C[N@@H+]1CCCN(C(=O)C2=CC=C(C(=O)[O-])N=C2)CC1	REAL300004387756	0	49	0.0	-75.69	369.11	10.22	-65.47
CC1=CC=CC=C1C[N@H+]1CCCN(C(=O)C2=CC=C(C(=O)[O-])N=C2)CC1	REAL300004387756	1	49	0.0	-76.85	372.17	10.42	-66.43
CC1=CC=CC=C1C[N@@H+]1CCCN(C(=O)C2=CC=C(C(=O)[O-])C=N2)CC1	REAL300004387757	0	49	0.0	-62.44	369.91	11.78	-50.66
CC1=CC=CC=C1C[N@H+]1CCCN(C(=O)C2=CC=C(C(=O)[O-])C=N2)CC1	REAL300004387757	1	49	0.0	-62.89	369.92	11.81	-51.08
CC1=CC=CC=C1C[N@@H+]1CCCN(C(=O)CC(C)(C)CC(=O)[O-])CC1	REAL300004387758	0	55	0.0	-72.33	387.11	12.11	-60.22
CC1=CC=CC=C1C[N@H+]1CCCN(C(=O)CC(C)(C)CC(=O)[O-])CC1	REAL300004387758	1	55	0.0	-72.95	386.98	12.08	-60.87
CC1=CC=CC=C1C[N@@H+]1CCCN(C(=O)C2=CC=C(C(=O)[O-])C=C2F)CC1	REAL300004387759	0	50	0.0	-75.88	379.41	12.15	-63.73
CC1=CC=CC=C1C[N@H+]1CCCN(C(=O)C2=CC=C(C(=O)[O-])C=C2F)CC1	REAL300004387759	1	50	0.0	-69.79	384.21	12.41	-57.38
CC1=CC=CC=C1C[N@@H+]1CCCN(C(=O)C2=CN=C(C(=O)[O-])C=N2)CC1	REAL300004387760	0	48	0.0	-66.43	366.09	9.73	-56.70
CC1=CC=CC=C1C[N@H+]1CCCN(C(=O)C2=CN=C(C(=O)[O-])C=N2)CC1	REAL300004387760	1	48	0.0	-65.99	366.21	9.80	-56.19
CC1=CC=CC=C1C[N@@H+]1CCCN(C(=O)[C@H]2CC[C@H](C(=O)[O-])CC2)CC1	REAL300004387761	0	56	0.0	-73.49	403.28	12.71	-60.78
CC1=CC=CC=C1C[N@H+]1CCCN(C(=O)[C@H]2CC[C@H](C(=O)[O-])CC2)CC1	REAL300004387761	1	56	0.0	-72.46	399.82	12.65	-59.81
CC1=CC=CC=C1C[N@@H+]1CCCN(C(=O)C2CCC(C(=O)[O-])CC2)CC1	REAL300004387762	0	56	0.0	-73.67	401.11	12.63	-61.04
CC1=CC=CC=C1C[N@H+]1CCCN(C(=O)C2CCC(C(=O)[O-])CC2)CC1	REAL300004387762	1	56	0.0	-74.01	399.31	12.52	-61.49
CC1=CC=CC=C1C[N@@H+]1CCCN(C(=O)CC2=CC=C(C(=O)[O-])C=C2)CC1	REAL300004387763	0	53	0.0	-86.58	402.62	13.33	-73.25
CC1=CC=CC=C1C[N@H+]1CCCN(C(=O)CC2=CC=C(C(=O)[O-])C=C2)CC1	REAL300004387763	1	53	0.0	-86.76	402.54	13.31	-73.45
CC1=CC=CC=C1C[N@@H+]1CCCN(C(=O)CN2C=C(C(=O)[O-])N=N2)CC1	REAL300004387764	0	49	0.0	-87.56	379.81	9.28	-78.28
CC1=CC=CC=C1C[N@H+]1CCCN(C(=O)CN2C=C(C(=O)[O-])N=N2)CC1	REAL300004387764	1	49	0.0	-86.80	379.69	9.23	-77.57
CC1=CC=CC=C1C[N@@H+]1CCCN(C(=O)C2=CC=C(C(=O)[O-])C(C)=N2)CC1	REAL300004387765	0	52	0.0	-63.02	386.49	12.04	-50.98
CC1=CC=CC=C1C[N@H+]1CCCN(C(=O)C2=CC=C(C(=O)[O-])C(C)=N2)CC1	REAL300004387765	1	52	0.0	-64.12	387.14	12.10	-52.02
CC1=CC=CC=C1C[N@@H+]1CCCN(C(=O)C2=CC=C(C(=O)[O-])C=C2)CC1	REAL300004387766	0	50	0.0	-71.99	377.63	12.27	-59.72
CC1=CC=CC=C1C[N@H+]1CCCN(C(=O)C2=CC=C(C(=O)[O-])C=C2)CC1	REAL300004387766	1	50	0.0	-71.99	377.12	12.25	-59.74
CC1=CC=CC=C1C[N@@H+]1CCCN(C(=O)[C@H]2CC[C@@H](C(=O)[O-])C2)CC1	REAL300004387767	0	53	0.0	-80.82	381.80	12.02	-68.80
CC1=CC=CC=C1C[N@H+]1CCCN(C(=O)[C@H]2CC[C@@H](C(=O)[O-])C2)CC1	REAL300004387767	1	53	0.0	-80.66	384.07	12.04	-68.62
CC1=CC=CC=C1C[N@@H+]1CCCN(C(=O)C2=CC=CC(CC(=O)[O-])=C2)CC1	REAL300004387768	0	53	0.0	-82.14	395.45	12.80	-69.34
CC1=CC=CC=C1C[N@H+]1CCCN(C(=O)C2=CC=CC(CC(=O)[O-])=C2)CC1	REAL300004387768	1	53	0.0	-77.17	398.61	12.96	-64.21
CC1=CC=CC=C1C[N@@H+]1CCCN(C(=O)C2=C(CC(=O)[O-])OC=C2)CC1	REAL300004387769	0	50	0.0	-78.05	372.47	11.08	-66.97
CC1=CC=CC=C1C[N@H+]1CCCN(C(=O)C2=C(CC(=O)[O-])OC=C2)CC1	REAL300004387769	1	50	0.0	-75.68	381.32	11.35	-64.33
CC1=COC(CC(=O)[O-])=C1C(=O)N1CCC[N@H+](CC2=CC=CC=C2C)CC1	REAL300004387770	0	53	0.0	-70.56	403.64	11.99	-58.57
CC1=COC(CC(=O)[O-])=C1C(=O)N1CCC[N@@H+](CC2=CC=CC=C2C)CC1	REAL300004387770	1	53	0.0	-77.98	407.68	12.14	-65.84
CC1=CC=CC=C1C[N@@H+]1CCCN(C(=O)C2=CC(C(=O)[O-])=CC=N2)CC1	REAL300004387771	0	49	0.0	-73.57	370.65	11.61	-61.96
CC1=CC=CC=C1C[N@H+]1CCCN(C(=O)C2=CC(C(=O)[O-])=CC=N2)CC1	REAL300004387771	1	49	0.0	-74.52	370.14	11.83	-62.69
CC1=CC=CC=C1C[N@@H+]1CCCN(C(=O)C23CC(C(=O)[O-])(C2)C3)CC1	REAL300004387772	0	51	0.0	-71.62	375.77	11.96	-59.66
CC1=CC=CC=C1C[N@H+]1CCCN(C(=O)C23CC(C(=O)[O-])(C2)C3)CC1	REAL300004387772	1	51	0.0	-71.92	375.68	11.94	-59.98
CC1=CC=CC=C1C[N@@H+]1CCCN(C(=O)C2(C(=O)[O-])CCC2)CC1	REAL300004387773	0	50	0.0	-57.03	357.72	11.12	-45.91
CC1=CC=CC=C1C[N@H+]1CCCN(C(=O)C2(C(=O)[O-])CCC2)CC1	REAL300004387773	1	50	0.0	-45.98	357.63	11.13	-34.85
CC1=CC=CC=C1C[N@@H+]1CCCN(C(=O)C(C)(C)C(=O)[O-])CC1	REAL300004387774	0	49	0.0	-78.06	346.02	11.13	-66.93
CC1=CC=CC=C1C[N@H+]1CCCN(C(=O)C(C)(C)C(=O)[O-])CC1	REAL300004387774	1	49	0.0	-78.30	346.80	11.15	-67.15
CC1=CC=CC=C1C[N@@H+]1CCCN(C(=O)CC2CCC(C(=O)[O-])CC2)CC1	REAL300004387775	0	59	0.0	-81.26	423.16	13.52	-67.74
CC1=CC=CC=C1C[N@H+]1CCCN(C(=O)CC2CCC(C(=O)[O-])CC2)CC1	REAL300004387775	1	59	0.0	-62.35	414.29	13.31	-49.04
CC1=CC=CC=C1C[N@@H+]1CCCN(C(=O)C23CCC(C(=O)[O-])(CC2)C3)CC1	REAL300004387776	0	57	0.0	-83.92	403.97	12.70	-71.22
CC1=CC=CC=C1C[N@H+]1CCCN(C(=O)C23CCC(C(=O)[O-])(CC2)C3)CC1	REAL300004387776	1	57	0.0	-83.75	403.77	12.69	-71.06
CC1=CC=CC=C1C[N@@H+]1CCCN(C(=O)C23CCC(C(=O)[O-])(CC2)CC3)CC1	REAL300004387777	0	60	0.0	-77.75	411.06	12.85	-64.90
CC1=CC=CC=C1C[N@H+]1CCCN(C(=O)C23CCC(C(=O)[O-])(CC2)CC3)CC1	REAL300004387777	1	60	0.0	-77.83	412.74	12.93	-64.90
CC1=CC=CC=C1C[N@@H+]1CCCN(C(=O)CC(C)(C)CC(=O)[O-])CC1	REAL300004387778	0	55	0.0	-72.33	387.11	12.11	-60.22
CC1=CC=CC=C1C[N@H+]1CCCN(C(=O)CC(C)(C)CC(=O)[O-])CC1	REAL300004387778	1	55	0.0	-72.95	386.98	12.08	-60.87
CC1=CC=CC=C1C[N@@H+]1CCCN(C(=O)CCCC(=O)[O-])CC1	REAL300004387779	0	49	0.0	-75.81	365.16	11.18	-64.63
CC1=CC=CC=C1C[N@H+]1CCCN(C(=O)CCCC(=O)[O-])CC1	REAL300004387779	1	49	0.0	-75.58	364.64	11.25	-64.33
CC1=CC=CC=C1C[N@H+]1CCCN(C(=O)CC(C)CC(=O)[O-])CC1	REAL300004387780	0	52	0.0	-74.09	377.23	11.69	-62.40
CC1=CC=CC=C1C[N@@H+]1CCCN(C(=O)CC(C)CC(=O)[O-])CC1	REAL300004387780	1	52	0.0	-73.79	377.21	11.67	-62.12
CC1=CC=CC=C1C[N@@H+]1CCCN(C(=O)C2=CC=NC3=C(C(=O)[O-])C=NN32)CC1	REAL300004387781	0	52	0.0	-80.40	401.31	11.46	-68.94
CC1=CC=CC=C1C[N@H+]1CCCN(C(=O)C2=CC=NC3=C(C(=O)[O-])C=NN32)CC1	REAL300004387781	1	52	0.0	-82.05	406.18	11.32	-70.73
CC1=CC=CC=C1C[N@@H+]1CCCN(C(=O)C2=NOC(C(=O)[O-])=C2)CC1	REAL300004387782	0	46	0.0	-62.56	355.18	10.50	-52.06
CC1=CC=CC=C1C[N@H+]1CCCN(C(=O)C2=NOC(C(=O)[O-])=C2)CC1	REAL300004387782	1	46	0.0	-62.97	354.09	10.50	-52.47
CC1=CC=CC=C1C[N@@H+]1CCCN(C(=O)C2(C(=O)[O-])CCCC2)CC1	REAL300004387783	0	53	0.0	-62.57	369.74	11.51	-51.06
CC1=CC=CC=C1C[N@H+]1CCCN(C(=O)C2(C(=O)[O-])CCCC2)CC1	REAL300004387783	1	53	0.0	-44.77	371.19	11.60	-33.17
CC1=C(C(=O)N2CCC[N@H+](CC3=CC=CC=C3C)CC2)C=C(C(=O)[O-])O1	REAL300004387784	0	50	0.0	-64.79	374.18	11.39	-53.40
CC1=C(C(=O)N2CCC[N@@H+](CC3=CC=CC=C3C)CC2)C=C(C(=O)[O-])O1	REAL300004387784	1	50	0.0	-68.36	380.99	11.53	-56.83
CC1=C(C(=O)[O-])OC(C(=O)N2CCC[N@H+](CC3=CC=CC=C3C)CC2)=C1	REAL300004387785	0	50	0.0	-58.49	377.56	11.67	-46.82
CC1=C(C(=O)[O-])OC(C(=O)N2CCC[N@@H+](CC3=CC=CC=C3C)CC2)=C1	REAL300004387785	1	50	0.0	-59.71	378.57	11.62	-48.09
CC1=CC=CC=C1C[N@@H+]1CCCN(C(=O)CN2C=C(C(=O)[O-])C=N2)CC1	REAL300004387786	0	50	0.0	-82.82	384.67	10.73	-72.09
CC1=CC=CC=C1C[N@H+]1CCCN(C(=O)CN2C=C(C(=O)[O-])C=N2)CC1	REAL300004387786	1	50	0.0	-82.83	384.61	10.71	-72.12
CC1=CC=CC=C1C[N@@H+]1CCCN(C(=O)C2=CC=C(C=CC(=O)[O-])O2)CC1	REAL300004387787	0	51	0.0	-66.81	393.76	12.26	-54.55
CC1=CC=CC=C1C[N@H+]1CCCN(C(=O)C2=CC=C(C=CC(=O)[O-])O2)CC1	REAL300004387787	1	51	0.0	-67.08	392.86	12.27	-54.81
CC1=CC=CC=C1C[N@@H+]1CCCN(C(=O)C2(C(=O)[O-])CC3(CCC3)C2)CC1	REAL300004387788	0	57	0.0	-57.23	402.25	12.85	-44.38
CC1=CC=CC=C1C[N@H+]1CCCN(C(=O)C2(C(=O)[O-])CC3(CCC3)C2)CC1	REAL300004387788	1	57	0.0	-46.78	403.35	12.83	-33.95
CC1=CC=CC=C1C[N@@H+]1CCCN(C(=O)C2=CC=C(OCC(=O)[O-])C=C2)CC1	REAL300004387789	0	54	0.0	-72.11	408.64	12.55	-59.56
CC1=CC=CC=C1C[N@H+]1CCCN(C(=O)C2=CC=C(OCC(=O)[O-])C=C2)CC1	REAL300004387789	1	54	0.0	-72.09	408.14	12.53	-59.56
CC1=CC=CC=C1C[N@@H+]1CCCN(C(=O)CCSCC(=O)[O-])CC1	REAL300004387790	0	50	0.0	-71.50	388.20	11.77	-59.73
CC1=CC=CC=C1C[N@H+]1CCCN(C(=O)CCSCC(=O)[O-])CC1	REAL300004387790	1	50	0.0	-71.31	387.66	11.84	-59.47
CC1=CC=CC=C1C[N@@H+]1CCCN(C(=O)C2=CC=C(C(=O)[O-])C=N2)CC1	REAL300004387791	0	49	0.0	-62.44	369.91	11.78	-50.66
CC1=CC=CC=C1C[N@H+]1CCCN(C(=O)C2=CC=C(C(=O)[O-])C=N2)CC1	REAL300004387791	1	49	0.0	-62.89	369.92	11.81	-51.08
CC1=CC=CC=C1C[N@@H+]1CCCN(C(=O)COCC(=O)[O-])CC1	REAL300004387792	0	47	0.0	-77.35	356.73	10.50	-66.85
CC1=CC=CC=C1C[N@H+]1CCCN(C(=O)COCC(=O)[O-])CC1	REAL300004387792	1	47	0.0	-77.65	356.71	10.52	-67.13
CC1=CC=CC=C1C[N@H+]1CCCN(C(=O)C2=CC(C(=O)[O-])=NN2C)CC1	REAL300004387793	0	50	0.0	-71.12	376.75	9.97	-61.15
CC1=CC=CC=C1C[N@@H+]1CCCN(C(=O)C2=CC(C(=O)[O-])=NN2C)CC1	REAL300004387793	1	50	0.0	-71.15	376.31	9.94	-61.21
CC1=CC=CC=C1C[N@H+]1CCCN(C(=O)[C@H]2C[C@@H](C)[C@H](C(=O)[O-])O2)CC1	REAL300004387794	0	54	0.0	-83.31	397.18	11.97	-71.34
CC1=CC=CC=C1C[N@@H+]1CCCN(C(=O)[C@H]2C[C@@H](C)[C@H](C(=O)[O-])O2)CC1	REAL300004387794	1	54	0.0	-76.52	396.68	12.00	-64.52
CC1=CC=CC=C1C[N@@H+]1CCCN(C(=O)C(C)(C)CCC(=O)[O-])CC1	REAL300004387795	0	55	0.0	-79.81	384.50	11.55	-68.26
CC1=CC=CC=C1C[N@H+]1CCCN(C(=O)C(C)(C)CCC(=O)[O-])CC1	REAL300004387795	1	55	0.0	-80.14	386.11	11.57	-68.57
CC1=CC=CC=C1C[N@@H+]1CCCN(C(=O)C2=CC=C(CC(=O)[O-])C=C2)CC1	REAL300004387796	0	53	0.0	-71.93	399.78	13.05	-58.88
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CC1=CC=CC=C1C[N@@H+]1CCCN(C(=O)C=CC2=CC=C(C(=O)[O-])O2)CC1	REAL300004387801	0	51	0.0	-69.43	397.57	12.42	-57.01
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CC1=CC=CC=C1C[N@@H+]1CCCN(C(=O)[C@H]2CC[C@@H](C(=O)[O-])C2)CC1	REAL300004387802	0	53	0.0	-80.82	381.80	12.02	-68.80
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CC1=CC=CC=C1C[N@@H+]1CCCN(C(=O)[C@H]2CC[C@H]2C(=O)[O-])CC1	REAL300004387811	0	50	0.0	-44.92	357.16	11.47	-33.45
CC1=CC=CC=C1C[N@H+]1CCCN(C(=O)[C@H]2CC[C@H]2C(=O)[O-])CC1	REAL300004387811	1	50	0.0	-64.25	363.94	11.39	-52.86
CC1=CC=CC=C1C[N@@H+]1CCCN(C(=O)[C@H]2C[C@H]2C(=O)[O-])CC1	REAL300004387812	0	47	0.0	-52.37	348.89	10.95	-41.42
CC1=CC=CC=C1C[N@H+]1CCCN(C(=O)[C@H]2C[C@H]2C(=O)[O-])CC1	REAL300004387812	1	47	0.0	-78.70	349.83	12.03	-66.67
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CCC(C(=O)[O-])C(=O)N1CCC[N@@H+](CC2=CC=CC=C2C)CC1	REAL300004387815	1	49	0.0	-73.71	358.35	10.84	-62.87
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CC1=CC=CC=C1C[N@@H+]1CCCN(C(=O)C(C(=O)[O-])C(C)C)CC1	REAL300004387816	1	52	0.0	-62.48	369.81	11.38	-51.10
CC1=CC=CC=C1C[N@@H+]1CCCN(C(=O)[C@H]2CCCC[C@H]2C(=O)[O-])CC1	REAL300004387817	0	56	0.0	-68.18	386.65	13.05	-55.13
CC1=CC=CC=C1C[N@H+]1CCCN(C(=O)[C@H]2CCCC[C@H]2C(=O)[O-])CC1	REAL300004387817	1	56	0.0	-79.30	386.32	13.02	-66.28
CC1=CC=CC=C1C[N@@H+]1CCCN(C(=O)CN2CCCC(C(=O)[O-])C2)CC1	REAL300004387818	1	58	0.0	-70.04	417.16	10.64	-59.40
CC1=CC=CC=C1C[N@H+]1CCCN(C(=O)CN2CCCC(C(=O)[O-])C2)CC1	REAL300004387818	1	58	0.0	-70.52	417.74	10.63	-59.89
CC1=CC=CC=C1C[N@@H+]1CCCN(C(=O)[C@@H]2C[C@H]2C(=O)[O-])CC1	REAL300004387819	0	47	0.0	-71.02	353.89	11.11	-59.91
CC1=CC=CC=C1C[N@H+]1CCCN(C(=O)[C@@H]2C[C@H]2C(=O)[O-])CC1	REAL300004387819	1	47	0.0	-73.07	353.42	11.07	-62.00
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CC1=CC=CC=C1C[N@H+]1CCCN(C(=O)C2(C(=O)[O-])CC2C2=CC=CC=C2)CC1	REAL300004387820	1	57	0.0	-51.03	422.22	14.19	-36.84
CC1=CC=CC=C1C[N@@H+]1CCCN(C(=O)C2CC3(CC3C(=O)[O-])C2)CC1	REAL300004387821	0	54	0.0	-62.12	398.95	12.92	-49.20
CC1=CC=CC=C1C[N@H+]1CCCN(C(=O)C2CC3(CC3C(=O)[O-])C2)CC1	REAL300004387821	1	54	0.0	-74.52	398.06	12.89	-61.63
CC1=CC=CC=C1C[N@@H+]1CCCN(C(=O)[C@H]2C[C@@H](C(=O)[O-])C2)CC1	REAL300004387822	0	50	0.0	-71.49	368.40	11.54	-59.95
CC1=CC=CC=C1C[N@H+]1CCCN(C(=O)[C@H]2C[C@@H](C(=O)[O-])C2)CC1	REAL300004387822	1	50	0.0	-78.28	369.50	11.63	-66.65
CC1=CC=CC=C1C[N@H+]1CCCN(C(=O)[C@H]2C[C@]2(C(=O)[O-])C(C)C)CC1	REAL300004387823	0	56	0.0	-80.30	408.10	13.67	-66.63
CC1=CC=CC=C1C[N@@H+]1CCCN(C(=O)[C@H]2C[C@]2(C(=O)[O-])C(C)C)CC1	REAL300004387823	1	56	0.0	-82.41	407.73	13.79	-68.62
CC1=CC=CC=C1C[N@@H+]1CCCN(C(=O)C2=CC(C(=O)[O-])=CC=C2C)CC1	REAL300004387824	0	53	0.0	-69.04	395.78	12.91	-56.13
CC1=CC=CC=C1C[N@H+]1CCCN(C(=O)C2=CC(C(=O)[O-])=CC=C2C)CC1	REAL300004387824	1	53	0.0	-68.47	396.63	12.88	-55.59
CC1=CC=CC=C1C[N@@H+]1CCCN(C(=O)C2CC(C)(C(=O)[O-])C2)CC1	REAL300004387825	0	53	0.0	-73.38	387.96	12.01	-61.37
CC1=CC=CC=C1C[N@H+]1CCCN(C(=O)C2CC(C)(C(=O)[O-])C2)CC1	REAL300004387825	1	53	0.0	-80.56	388.82	12.04	-68.52
CC1=CC=CC=C1C[N@@H+]1CCCN(C(=O)C2=C(C(=O)[O-])SC=C2)CC1	REAL300004387826	0	47	0.0	-66.79	365.79	12.18	-54.61
CC1=CC=CC=C1C[N@H+]1CCCN(C(=O)C2=C(C(=O)[O-])SC=C2)CC1	REAL300004387826	1	47	0.0	-66.81	366.32	12.17	-54.64
CC1=CC=CC=C1C[N@@H+]1CCCN(C(=O)C2=CC(C(=O)[O-])=NN2)CC1	REAL300004387827	0	47	0.0	-80.59	354.80	9.11	-71.48
CC1=CC=CC=C1C[N@H+]1CCCN(C(=O)C2=CC(C(=O)[O-])=NN2)CC1	REAL300004387827	1	47	0.0	-77.35	358.19	9.13	-68.22
CC1=CC=CC=C1C[N@@H+]1CCCN(C(=O)C2=CN=CC(C(=O)[O-])=C2C)CC1	REAL300004387828	0	52	0.0	-67.77	385.98	10.94	-56.83
CC1=CC=CC=C1C[N@H+]1CCCN(C(=O)C2=CN=CC(C(=O)[O-])=C2C)CC1	REAL300004387828	1	52	0.0	-67.83	386.48	10.97	-56.86
CCCC(C(=O)[O-])C(=O)N1CCC[N@H+](CC2=CC=CC=C2C)CC1	REAL300004387829	0	52	0.0	-66.29	379.13	11.58	-54.71
CCCC(C(=O)[O-])C(=O)N1CCC[N@@H+](CC2=CC=CC=C2C)CC1	REAL300004387829	1	52	0.0	-59.74	380.50	11.61	-48.13
CC1=CC=CC=C1C[N@@H+]1CCCN(C(=O)C2=CC=C(C(=O)[O-])C=C2C)CC1	REAL300004387830	0	53	0.0	-73.02	395.77	12.93	-60.09
CC1=CC=CC=C1C[N@H+]1CCCN(C(=O)C2=CC=C(C(=O)[O-])C=C2C)CC1	REAL300004387830	1	53	0.0	-72.66	396.68	12.89	-59.77
CC1=CC=CC=C1C[N@@H+]1CCCN(C(=O)C2=CC=C(C(=O)[O-])C=C2Cl)CC1	REAL300004387831	0	50	0.0	-74.64	388.20	12.55	-62.09
CC1=CC=CC=C1C[N@H+]1CCCN(C(=O)C2=CC=C(C(=O)[O-])C=C2Cl)CC1	REAL300004387831	1	50	0.0	-69.05	392.89	12.81	-56.24
CC1=CC=CC=C1C[N@@H+]1CCCN(C(=O)C2CC3(CC(C(=O)[O-])C3)C2)CC1	REAL300004387832	0	57	0.0	-73.68	417.12	13.45	-60.23
CC1=CC=CC=C1C[N@H+]1CCCN(C(=O)C2CC3(CC(C(=O)[O-])C3)C2)CC1	REAL300004387832	1	57	0.0	-76.85	418.45	13.48	-63.37
COC1=CC(C(=O)[O-])=NC(C(=O)N2CCC[N@H+](CC3=CC=CC=C3C)CC2)=C1	REAL300004387833	0	53	0.0	-50.67	400.39	10.93	-39.74
COC1=CC(C(=O)[O-])=NC(C(=O)N2CCC[N@@H+](CC3=CC=CC=C3C)CC2)=C1	REAL300004387833	1	53	0.0	-51.25	400.31	10.86	-40.39
CC1=CC=CC=C1C[N@H+]1CCCN(C(=O)C2=CC=C(C(=O)[O-])N2C)CC1	REAL300004387834	0	51	0.0	-72.28	377.51	11.54	-60.74
CC1=CC=CC=C1C[N@@H+]1CCCN(C(=O)C2=CC=C(C(=O)[O-])N2C)CC1	REAL300004387834	1	51	0.0	-73.32	376.31	11.52	-61.80
CC1=CC=CC=C1C[N@@H+]1CCCN(C(=O)C2(C(=O)[O-])CC=CC2)CC1	REAL300004387835	0	51	0.0	-62.17	362.93	11.48	-50.69
CC1=CC=CC=C1C[N@H+]1CCCN(C(=O)C2(C(=O)[O-])CC=CC2)CC1	REAL300004387835	1	51	0.0	-45.87	363.28	11.44	-34.43
CC1=CC=CC=C1C[N@@H+]1CCCN(C(=O)C2=CC=C(CCC(=O)[O-])C=C2)CC1	REAL300004387836	0	56	0.0	-72.16	421.18	13.86	-58.30
CC1=CC=CC=C1C[N@H+]1CCCN(C(=O)C2=CC=C(CCC(=O)[O-])C=C2)CC1	REAL300004387836	1	56	0.0	-72.20	420.68	13.83	-58.37
CC1=NNC(C(=O)N2CCC[N@H+](CC3=CC=CC=C3C)CC2)=C1C(=O)[O-]	REAL300004387837	0	50	0.0	-66.12	380.54	9.17	-56.95
CC1=NNC(C(=O)N2CCC[N@@H+](CC3=CC=CC=C3C)CC2)=C1C(=O)[O-]	REAL300004387837	1	50	0.0	-79.50	367.84	10.48	-69.02
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CC1=C(C(=O)[O-])C(C(=O)N2CCC[N@@H+](CC3=CC=CC=C3C)CC2)=NN1	REAL300004387837	1	50	0.0	-77.70	371.19	10.90	-66.80
CC1=CC=CC=C1C[N@@H+]1CCCN(C(=O)CC2(CC(=O)[O-])CC2)CC1	REAL300004387838	0	53	0.0	-68.42	390.50	12.36	-56.06
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CC1=CC=CC=C1C[N@@H+]1CCCN(C(=O)C2CC3(C2)C(C(=O)[O-])C3(F)F)CC1	REAL300004387839	0	54	0.0	-76.07	411.03	12.99	-63.08
CC1=CC=CC=C1C[N@H+]1CCCN(C(=O)C2CC3(C2)C(C(=O)[O-])C3(F)F)CC1	REAL300004387839	1	54	0.0	-71.10	411.46	13.11	-57.99
CC1=CC=CC=C1C[N@@H+]1CCCN(C(=O)C2=CSC(C(=O)[O-])=N2)CC1	REAL300004387840	0	46	0.0	-52.78	363.24	10.44	-42.34
CC1=CC=CC=C1C[N@H+]1CCCN(C(=O)C2=CSC(C(=O)[O-])=N2)CC1	REAL300004387840	1	46	0.0	-52.04	363.35	10.53	-41.51
COC(C(=O)[O-])C(=O)N1CCC[N@H+](CC2=CC=CC=C2C)CC1	REAL300004387841	0	47	0.0	-61.56	347.33	9.92	-51.64
COC(C(=O)[O-])C(=O)N1CCC[N@@H+](CC2=CC=CC=C2C)CC1	REAL300004387841	1	47	0.0	-51.50	346.78	9.94	-41.56
CC1=CC=CC=C1C[N@@H+]1CCCN(C(=O)[C@@]2(C)C[C@H]2C(=O)[O-])CC1	REAL300004387842	0	50	0.0	-44.95	361.14	11.05	-33.90
CC1=CC=CC=C1C[N@H+]1CCCN(C(=O)[C@@]2(C)C[C@H]2C(=O)[O-])CC1	REAL300004387842	1	50	0.0	-69.87	368.66	11.84	-58.03
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CC1=CC=CC=C1C[N@H+]1CCCN(C(=O)C23CC(C(=O)[O-])(C2)CO3)CC1	REAL300004387846	1	52	0.0	-67.75	382.36	10.41	-57.34
CC1=CC=CC=C1C[N@H+]1CCCN(C(=O)C(C)C(=O)[O-])CC1	REAL300004387847	0	46	0.0	-73.35	334.18	10.96	-62.39
CC1=CC=CC=C1C[N@@H+]1CCCN(C(=O)C(C)C(=O)[O-])CC1	REAL300004387847	1	46	0.0	-73.90	335.77	10.91	-62.99
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CC1=CC=CC=C1C[N@@H+]1CCCN(C(=O)C2=CC=CC(C(=O)[O-])=C2C)CC1	REAL300004387855	0	53	0.0	-71.93	390.96	12.81	-59.12
CC1=CC=CC=C1C[N@H+]1CCCN(C(=O)C2=CC=CC(C(=O)[O-])=C2C)CC1	REAL300004387855	1	53	0.0	-72.56	391.02	12.81	-59.75
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CC1=CC=CC=C1C[N@H+]1CCCN(C(=O)CC2=CC=C(C(=O)[O-])C=C2C)CC1	REAL300004387861	1	56	0.0	-88.06	419.24	13.77	-74.29
CC1=CC=CC=C1C[N@@H+]1CCCN(C(=O)CC2=CC(C(=O)[O-])=CS2)CC1	REAL300004387862	0	50	0.0	-79.65	394.22	12.49	-67.16
CC1=CC=CC=C1C[N@H+]1CCCN(C(=O)CC2=CC(C(=O)[O-])=CS2)CC1	REAL300004387862	1	50	0.0	-85.14	394.08	12.44	-72.70
CC1=CC=CC=C1C[N@@H+]1CCCN(C(=O)CC2=CC=C(C(=O)[O-])C(F)=C2)CC1	REAL300004387863	0	53	0.0	-89.07	407.16	13.35	-75.72
CC1=CC=CC=C1C[N@H+]1CCCN(C(=O)CC2=CC=C(C(=O)[O-])C(F)=C2)CC1	REAL300004387863	1	53	0.0	-90.99	407.00	13.32	-77.67
CC1=CC=CC=C1C[N@@H+]1CCCN(C(=O)[C@H]2[C@@H](C(=O)[O-])C2(C)C)CC1	REAL300004387864	0	53	0.0	-73.84	383.94	12.09	-61.75
CC1=CC=CC=C1C[N@H+]1CCCN(C(=O)[C@H]2[C@@H](C(=O)[O-])C2(C)C)CC1	REAL300004387864	1	53	0.0	-54.65	380.78	12.05	-42.60
CC1=CC=CC=C1C[N@@H+]1CCCN(C(=O)C23CCC(C(=O)[O-])(CC2)CC3)CC1	REAL300004387865	0	60	0.0	-77.75	411.06	12.85	-64.90
CC1=CC=CC=C1C[N@H+]1CCCN(C(=O)C23CCC(C(=O)[O-])(CC2)CC3)CC1	REAL300004387865	1	60	0.0	-77.83	412.74	12.93	-64.90
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CCOC1=CC=C(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C=C1	REAL300004387996	1	47	0.0	-46.92	370.16	7.65	-39.27
O=C([O-])C1=CC=C(N2CCN(C(=O)C3=CC=CC(F)=C3)CC2)[NH+]=C1	REAL300004387997	1	40	0.0	-48.15	326.03	7.50	-40.65
O=C([O-])C1=CC=C(N2CCN(C(=O)CC3=CC=CC(C(F)(F)F)=C3)CC2)[NH+]=C1	REAL300004387998	1	46	0.0	-49.81	383.07	9.48	-40.33
CC1=CC(Cl)=CC=C1OCC(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004387999	1	47	0.0	-51.41	389.69	9.58	-41.83
CC(OC1=CC=CC=C1)C(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004388000	1	47	0.0	-51.56	365.89	8.65	-42.91
COC1=CC=CC(CC(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)=C1	REAL300004388001	1	47	0.0	-49.78	373.51	7.76	-42.02
COC1=CC=C(OCC(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C=C1	REAL300004388002	1	48	0.0	-52.99	382.39	7.64	-45.35
CC1=CC=CC(OCC(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)=C1	REAL300004388003	1	47	0.0	-51.52	374.33	9.06	-42.46
COC1=CC=CC=C1OCC(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004388004	1	48	0.0	-54.77	382.17	8.14	-46.63
N#CC1=CC=C(OCC(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C=C1	REAL300004388005	1	45	0.0	-55.55	373.71	8.76	-46.79
CCOC1=CC=CC=C1OCC(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004388006	1	51	0.0	-54.65	404.03	9.05	-45.60
CC1=CC(OCC(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)=CC=C1Cl	REAL300004388007	1	47	0.0	-51.79	388.34	9.46	-42.33
O=C([O-])C1=CC=C(N2CCN(C(=O)CCCOC3=CC=CC=C3)CC2)[NH+]=C1	REAL300004388008	1	50	0.0	-50.61	395.35	8.83	-41.78
O=C([O-])C1=CC=C(N2CCN(C(=O)C3=CC4=CC=CC=C4O3)CC2)[NH+]=C1	REAL300004388009	1	43	0.0	-44.56	347.73	8.18	-36.38
O=C([O-])C1=CC=C(N2CCN(C(=O)C3=CC=C(Br)S3)CC2)[NH+]=C1	REAL300004388010	1	37	0.0	-44.82	330.02	7.09	-37.73
CCOC1=CC=C(CC(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C=C1	REAL300004388011	1	50	0.0	-49.76	395.33	8.67	-41.09
CC1=CC=C(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)O1	REAL300004388012	1	40	0.0	-44.55	322.27	6.49	-38.06
O=C([O-])C1=CC=C(N2CCN(C(=O)CCC(=O)C3=CC=CC=C3)CC2)[NH+]=C1	REAL300004388013	1	48	0.0	-46.12	385.61	9.06	-37.06
O=C([O-])C1=CC=C(N2CCN(C(=O)CC3=CC=CC=C3Cl)CC2)[NH+]=C1	REAL300004388014	1	43	0.0	-46.94	358.22	8.88	-38.06
CC1=CC=C(OCC(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C=C1	REAL300004388015	1	47	0.0	-51.33	374.33	9.06	-42.27
O=C([O-])C1=CC=C(N2CCN(C(=O)C3=CC(F)=CC(F)=C3)CC2)[NH+]=C1	REAL300004388016	1	40	0.0	-45.65	332.48	7.58	-38.07
COC1=CC=CC=C1CC(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004388017	1	47	0.0	-47.89	372.30	7.80	-40.09
COC1=CC=C(CCC(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C=C1OC	REAL300004388018	1	54	0.0	-50.02	424.12	8.44	-41.58
COC1=CC=CC=C1CCC(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004388019	1	50	0.0	-46.82	393.73	8.61	-38.21
O=C([O-])C1=CC=C(N2CCN(C(=O)C3=CC=CC=C3OC(F)F)CC2)[NH+]=C1	REAL300004388020	1	44	0.0	-48.74	358.29	7.36	-41.38
CS(=O)(=O)C1=CC=CC=C1C(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004388021	1	46	0.0	-57.38	372.45	6.10	-51.28
O=C([O-])C1=CC=C(N2CCN(C(=O)COC3=CC=C(F)C=C3)CC2)[NH+]=C1	REAL300004388022	1	44	0.0	-52.42	359.31	8.42	-44.00
CC1=CC=CC=C1CC(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004388023	1	46	0.0	-47.95	360.75	8.93	-39.02
CC(C)CC1=CC=C(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C=C1	REAL300004388024	1	52	0.0	-45.10	400.74	10.11	-34.99
O=C([O-])C1=CC=C(N2CCN(C(=O)CCC3=CC=CC=C3F)CC2)[NH+]=C1	REAL300004388025	1	46	0.0	-46.25	370.98	9.30	-36.95
O=C([O-])C1=CC=C(N2CCN(C(=O)C3=CC4=CC=CC=C4S3)CC2)[NH+]=C1	REAL300004388026	1	43	0.0	-45.42	355.47	8.75	-36.67
O=C([O-])C1=CC=C(N2CCN(C(=O)C3=CC(C4=CC=CC=C4)=CS3)CC2)[NH+]=C1	REAL300004388027	1	47	0.0	-47.41	384.45	10.02	-37.39
O=C([O-])C1=CC=C(N2CCN(C(=O)C3=CC(F)=C(Cl)C=C3Cl)CC2)[NH+]=C1	REAL300004388028	1	40	0.0	-45.31	356.94	8.48	-36.83
COC1=CC=C(C)C=C1C(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004388029	1	47	0.0	-46.89	370.15	7.93	-38.96
O=C([O-])C1=CC=C(N2CCN(C(=O)C3=CC=C(Cl)C=C3F)CC2)[NH+]=C1	REAL300004388030	1	40	0.0	-48.67	342.17	8.00	-40.67
CC1=CC=C(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C=C1F	REAL300004388031	1	43	0.0	-48.51	345.56	8.11	-40.40
O=C([O-])C1=CC=C(N2CCN(C(=O)C3COC4=CC=CC=C4C3)CC2)[NH+]=C1	REAL300004388032	1	48	0.0	-46.40	373.77	8.17	-38.23
COC1=CC=C(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C=N1	REAL300004388033	1	43	0.0	-46.24	344.67	4.00	-42.24
COC1=CC(C#N)=CC=C1OCC(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004388034	1	49	0.0	-58.22	402.95	8.53	-49.69
CC1=NN(C)C2=C1C=C(C(=O)N1CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC1)S2	REAL300004388035	1	46	0.0	-49.01	380.00	7.01	-42.00
CN1N=C(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C2=CC=CC=C2C1=O	REAL300004388036	1	48	0.0	-48.00	381.25	7.37	-40.63
O=C([O-])C1=CC=C(N2CCN(C(=O)C3=CC=C(N4CCCC4=O)C=C3)CC2)[NH+]=C1	REAL300004388037	1	51	0.0	-48.86	394.47	8.48	-40.38
O=C([O-])C1=CC=C(N2CCN(C(=O)C3=CC=C(Br)O3)CC2)[NH+]=C1	REAL300004388038	1	37	0.0	-42.67	322.41	6.52	-36.15
O=C([O-])C1=CC=C(N2CCN(C(=O)C3CCCC3)CC2)[NH+]=C1	REAL300004388039	1	43	0.0	-45.72	326.38	7.27	-38.45
CC1=CC=CC=C1C(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004388040	1	43	0.0	-44.67	339.14	8.06	-36.61
O=C([O-])C1=CC=C(N2CCN(C(=O)CC3=C(F)C=CC=C3Cl)CC2)[NH+]=C1	REAL300004388041	1	43	0.0	-46.46	363.34	8.90	-37.56
O=C([O-])C1=CC=C(N2CCN(C(=O)C3=CC=CC(Cl)=C3Cl)CC2)[NH+]=C1	REAL300004388042	1	40	0.0	-48.49	349.73	8.36	-40.13
O=C([O-])C1=CC=C(N2CCN(C(=O)C3=CC(Cl)=CC=C3Cl)CC2)[NH+]=C1	REAL300004388043	1	40	0.0	-44.65	351.34	8.61	-36.04
O=C([O-])C1=CC=C(N2CCN(C(=O)C3=C(F)C=CC=C3F)CC2)[NH+]=C1	REAL300004388044	1	40	0.0	-47.35	336.06	7.67	-39.68
COC1=CC=CC(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)=C1OC	REAL300004388045	1	48	0.0	-50.68	381.93	7.29	-43.39
COC1=CC(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)=CC(OC)=C1	REAL300004388046	1	48	0.0	-46.82	378.60	6.04	-40.78
O=C([O-])C1=CC=C(N2CCN(C(=O)C3=CC=CC=C3Cl)CC2)[NH+]=C1	REAL300004388047	1	40	0.0	-46.81	335.69	7.93	-38.88
O=C([O-])C1=CC=C(N2CCN(C(=O)C3=CC=C(F)C=C3)CC2)[NH+]=C1	REAL300004388048	1	40	0.0	-46.41	323.92	7.42	-38.99
O=C([O-])C1=CC=C(N2CCN(C(=O)C3=CC=CO3)CC2)[NH+]=C1	REAL300004388049	1	37	0.0	-45.43	300.40	5.67	-39.76
O=C([O-])C1=CC=C(N2CCN(C(=O)C3=CC=CC=C3C(F)(F)F)CC2)[NH+]=C1	REAL300004388050	1	43	0.0	-48.42	352.94	8.35	-40.07
COC1=CC=C(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C=C1	REAL300004388051	1	44	0.0	-47.21	346.91	6.67	-40.54
O=C([O-])C1=CC=C(N2CCN(C(=O)C3=CC=C(Cl)C=C3Cl)CC2)[NH+]=C1	REAL300004388052	1	40	0.0	-46.53	352.37	8.46	-38.07
O=C([O-])C1=CC=C(N2CCN(C(=O)C3CCCCC3)CC2)[NH+]=C1	REAL300004388053	1	46	0.0	-45.51	344.74	7.85	-37.66
CCCCCC(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004388054	1	45	0.0	-45.88	348.46	7.78	-38.10
O=C([O-])C1=CC=C(N2CCN(C(=O)C3=CC=CC(OC(F)F)=C3)CC2)[NH+]=C1	REAL300004388055	1	44	0.0	-49.11	356.77	6.92	-42.19
COC1=CC=C(CC(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C=C1	REAL300004388056	1	47	0.0	-49.94	373.48	7.73	-42.21
O=C([O-])C1=CC=C(N2CCN(C(=O)C3=C(Cl)C=CC=C3Cl)CC2)[NH+]=C1	REAL300004388057	1	40	0.0	-45.37	355.04	8.44	-36.93
COC1=CC=CC(OC)=C1C(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004388058	1	48	0.0	-47.98	381.90	6.27	-41.71
O=C([O-])C1=CC=C(N2CCN(C(=O)COC3=CC=C(Cl)C=C3)CC2)[NH+]=C1	REAL300004388059	1	44	0.0	-51.75	369.63	8.87	-42.88
COC1=CC=CC=C1C=CC(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004388060	1	48	0.0	-49.53	381.19	8.31	-41.22
CC1=CC=CC=C1OCC(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004388061	1	47	0.0	-51.04	372.99	9.09	-41.95
O=C([O-])C1=CC=C(N2CCN(C(=O)COC3=CC=CC=C3Cl)CC2)[NH+]=C1	REAL300004388062	1	44	0.0	-53.83	368.93	8.89	-44.94
CC1=CC(OCC(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)=CC(C)=C1	REAL300004388063	1	50	0.0	-51.43	395.71	9.69	-41.74
CC1=CC=C(Cl)C(OCC(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)=C1	REAL300004388064	1	47	0.0	-53.46	390.36	9.59	-43.87
O=C([O-])C1=CC=C(N2CCN(C(=O)COC3=CC=C4CCCC4=C3)CC2)[NH+]=C1	REAL300004388065	1	51	0.0	-51.82	398.43	10.26	-41.56
CCCOC1=CC=C(OCC(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C=C1	REAL300004388066	1	54	0.0	-52.53	425.74	9.36	-43.17
CCOC1=CC=C(OCC(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C=C1	REAL300004388067	1	51	0.0	-52.81	404.24	8.56	-44.25
O=C([O-])C1=CC=C(N2CCN(C(=O)C3CCCO3)CC2)[NH+]=C1	REAL300004388068	1	41	0.0	-49.65	317.16	6.04	-43.61
CC1=CC=C(OC(C)C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C=C1	REAL300004388069	1	50	0.0	-51.46	387.27	9.32	-42.14
O=C([O-])C1=CC=C(N2CCN(C(=O)CCC3=CC=CC=C3Cl)CC2)[NH+]=C1	REAL300004388070	1	46	0.0	-45.41	378.02	9.64	-35.77
CC(OC1=CC=C(F)C=C1)C(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004388071	1	47	0.0	-52.04	372.27	8.72	-43.32
O=C([O-])C1=CC=C(N2CCN(C(=O)C=CC3=CC=C(F)C(Cl)=C3)CC2)[NH+]=C1	REAL300004388072	1	44	0.0	-50.24	375.37	9.51	-40.73
CC1=C(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)SN=N1	REAL300004388073	1	38	0.0	-47.63	318.62	4.62	-43.01
O=C([O-])C1=CC=C(N2CCN(C(=O)C3=NOC(C4CC4)=C3)CC2)[NH+]=C1	REAL300004388074	1	43	0.0	-42.48	348.44	7.67	-34.81
O=C([O-])C1=CC=C(N2CCN(C(=O)C3(C4=CC=CC=C4)CCOCC3)CC2)[NH+]=C1	REAL300004388075	1	54	0.0	-44.16	395.89	8.35	-35.81
CC1(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)CCOCC1	REAL300004388076	1	47	0.0	-46.66	339.95	5.58	-41.08
N#CC1(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)CCOCC1	REAL300004388077	1	45	0.0	-44.80	345.55	5.09	-39.71
CC(C)COC(C)C(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004388078	1	49	0.0	-48.82	376.12	7.74	-41.08
O=C([O-])C1=CC=C(N2CCN(C(=O)CCC3=CC=C(F)C=C3)CC2)[NH+]=C1	REAL300004388079	1	46	0.0	-47.19	371.79	9.31	-37.88
CCOC1=CC=CC=C1C(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004388080	1	47	0.0	-47.35	371.71	7.98	-39.37
CN1C=CC(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)=CC1=O	REAL300004388081	1	43	0.0	-52.79	349.06	6.39	-46.40
O=C([O-])C1=CC=C(N2CCN(C(=O)C3=NOC(C4=CC=CC=C4)C3)CC2)[NH+]=C1	REAL300004388082	1	48	0.0	-43.60	385.02	8.34	-35.26
CC(C(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1)N1C=CC=N1	REAL300004388083	1	43	0.0	-50.68	340.96	6.06	-44.62
CCOC1=CC=C(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C=N1	REAL300004388084	1	46	0.0	-47.84	367.64	5.09	-42.75
O=C([O-])C1=CC=C(N2CCN(C(=O)C3=CC=CC4=C3OCCO4)CC2)[NH+]=C1	REAL300004388085	1	46	0.0	-49.77	363.19	7.28	-42.49
CC(C)OC1=CC=C(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C=N1	REAL300004388086	1	49	0.0	-47.03	388.60	6.01	-41.02
O=C([O-])C1=CC=C(N2CCN(C(=O)CC3=CN4C=CC=CC4=N3)CC2)[NH+]=C1	REAL300004388087	1	46	0.0	-56.04	370.12	9.05	-46.99
COC1=CC=C2OC(C)=C(C(=O)N3CCN(C4=CC=C(C(=O)[O-])C=[NH+]4)CC3)C2=C1	REAL300004388088	1	50	0.0	-47.31	402.71	8.06	-39.25
CN1N=CC=C1C(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004388089	1	40	0.0	-47.18	317.54	5.16	-42.02
CN1C=C(C2=NC(C(=O)N3CCN(C4=CC=C(C(=O)[O-])C=[NH+]4)CC3)=CS2)C=N1	REAL300004388090	1	46	0.0	-46.22	388.29	6.83	-39.39
CC1=C(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)SC(C(C)C)=N1	REAL300004388091	1	48	0.0	-45.92	386.27	7.28	-38.64
CCCC1=NC(C)=C(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)S1	REAL300004388092	1	48	0.0	-45.78	388.17	7.64	-38.14
CCN1N=C(C(C)C)C=C1C(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004388093	1	52	0.0	-46.69	400.26	8.08	-38.61
CC1=NC(CC(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)=CS1	REAL300004388094	1	42	0.0	-50.35	349.43	6.30	-44.05
CC1=NOC(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)=C1	REAL300004388095	1	39	0.0	-44.28	317.17	5.65	-38.63
CC1=CC=C(CC(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C=N1	REAL300004388096	1	45	0.0	-51.04	360.43	7.27	-43.77
CCC1=C(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)NC(C)=C1C(C)=O	REAL300004388097	1	52	0.0	-51.45	414.56	7.62	-43.83
O=C([O-])C1=CC=C(N2CCN(C(=O)CCC3=NC=CS3)CC2)[NH+]=C1	REAL300004388098	1	42	0.0	-47.06	350.16	6.36	-40.70
CCC1=NC(CC(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)=CS1	REAL300004388099	1	45	0.0	-50.17	370.93	7.06	-43.11
CC1=CN(CCC(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)N=C1	REAL300004388100	1	46	0.0	-46.28	368.25	7.09	-39.19
CC(C)(C)C1=NC=C(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)S1	REAL300004388101	1	48	0.0	-47.20	385.30	7.05	-40.15
CCOC1=CC=C(Cl)C(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)=N1	REAL300004388102	1	46	0.0	-43.83	377.90	6.83	-37.00
COCC1=NC(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)=CS1	REAL300004388103	1	43	0.0	-42.64	358.93	5.01	-37.63
CCN(CC)C1=CC=C(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C=N1	REAL300004388104	1	53	0.0	-47.85	410.80	9.14	-38.71
CC1=NN(C(F)F)C(C)=C1CC(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004388105	1	49	0.0	-54.97	394.90	7.28	-47.69
CC1=NN(C)C(C)=C1C(=O)C(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004388106	1	48	0.0	-49.89	383.15	6.14	-43.75
O=C([O-])C1=CC=C(N2CCN(C(=O)CN3C=CC=N3)CC2)[NH+]=C1	REAL300004388107	1	40	0.0	-54.68	324.15	5.80	-48.88
CC1=NC2=CC(F)=CC=C2C=C1C(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004388108	1	48	0.0	-50.33	386.04	8.54	-41.79
CC1=NN(C)C(C)=C1CC(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004388109	1	49	0.0	-53.02	384.87	7.21	-45.81
O=C([O-])C1=CC=C(N2CCN(C(=O)C3=CC=C(CN4C=NC=N4)C=C3)CC2)[NH+]=C1	REAL300004388110	1	49	0.0	-51.91	398.17	10.51	-41.40
O=C([O-])C1=CC=C(N2CCN(C(=O)C=CC3=CC=CC4=CC=CN=C34)CC2)[NH+]=C1	REAL300004388111	1	49	0.0	-53.53	393.65	9.49	-44.04
CC1=NN(C)C2=NC(C)=CC(C(=O)N3CCN(C4=CC=C(C(=O)[O-])C=[NH+]4)CC3)=C12	REAL300004388112	1	51	0.0	-50.87	402.39	7.64	-43.23
O=C([O-])C1=CC=C(N2CCN(C(=O)C3=CC=C(N4C=CC=N4)N=C3)CC2)[NH+]=C1	REAL300004388113	1	46	0.0	-49.51	374.25	7.92	-41.59
CC1=C(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)SC=N1	REAL300004388114	1	39	0.0	-47.00	322.75	5.12	-41.88
O=C([O-])C1=CC=C(N2CCN(C(=O)C3=CSC(C4=CC=CO4)=N3)CC2)[NH+]=C1	REAL300004388115	1	43	0.0	-43.46	366.18	7.10	-36.36
CC1=NC(C(F)(F)F)=CC=C1C(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004388116	1	45	0.0	-48.61	374.71	7.32	-41.29
CC1=NN(C)C(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)=C1	REAL300004388117	1	43	0.0	-47.39	338.18	5.96	-41.43
O=C([O-])C1=CC=C(N2CCN(C(=O)C3CC(=O)N(C4=CC=CC=C4)C3)CC2)[NH+]=C1	REAL300004388118	1	51	0.0	-53.29	394.63	8.51	-44.78
CCC(=O)N1CCCC(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C1	REAL300004388119	1	53	0.0	-47.50	400.57	7.46	-40.04
O=C([O-])C1=CC=C(N2CCN(C(=O)C3CCCN(C(=O)C4CC4)C3)CC2)[NH+]=C1	REAL300004388120	1	54	0.0	-52.02	410.50	8.20	-43.82
CN(CC(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1)C(=O)C1=CC=CS1	REAL300004388121	1	47	0.0	-57.79	381.09	6.81	-50.98
CC(C)CN1CC(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)CC1=O	REAL300004388122	1	53	0.0	-51.36	401.50	7.48	-43.88
O=C([O-])C1=CC=C(N2CCN(C(=O)CSCC3=CC=CN=C3)CC2)[NH+]=C1	REAL300004388123	1	46	0.0	-52.49	383.24	8.05	-44.44
CCC(=O)NC1=CC=CC(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)=C1	REAL300004388124	1	50	0.0	-56.07	393.77	7.07	-49.00
O=C([O-])C1=CC=C(N2CCN(C(=O)C3=CC=NC=C3)CC2)[NH+]=C1	REAL300004388125	1	39	0.0	-47.09	313.56	5.62	-41.47
O=C([O-])C1=CC=C(N2CCN(C(=O)C3=CC=CN=C3)CC2)[NH+]=C1	REAL300004388126	1	39	0.0	-45.81	314.41	5.56	-40.25
CCOC1=NC=CC=C1C(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004388127	1	46	0.0	-50.13	367.63	5.76	-44.37
CC1=NC2=CC=CC=C2C(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)=C1	REAL300004388128	1	48	0.0	-48.40	381.00	8.43	-39.97
O=C([O-])C1=CC=C(N2CCN(C(=O)CN3C=NC4=CC=CC=C4C3=O)CC2)[NH+]=C1	REAL300004388129	1	48	0.0	-58.37	389.61	8.90	-49.47
O=C([O-])C1=CC=C(N2CCN(C(=O)C3CC(=O)N(CC4=CC=CO4)C3)CC2)[NH+]=C1	REAL300004388130	1	51	0.0	-55.44	405.28	7.27	-48.17
O=C([O-])C1=CC=C(N2CCN(C(=O)CN3CCCCCC3=O)CC2)[NH+]=C1	REAL300004388131	1	50	0.0	-52.12	375.92	7.42	-44.70
O=C([O-])C1=CC=C(N2CCN(C(=O)CN3C(=O)COC4=CC=CC=C43)CC2)[NH+]=C1	REAL300004388132	1	49	0.0	-51.09	390.79	7.12	-43.97
O=C([O-])C1=CC=C(N2CCN(C(=O)CN3CSCC3=O)CC2)[NH+]=C1	REAL300004388133	1	42	0.0	-52.47	348.28	5.75	-46.72
CC(=O)N1CCC(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)CC1	REAL300004388134	1	50	0.0	-57.02	380.29	6.69	-50.33
CC1=CC=CC2=NC(C(=O)N3CCN(C4=CC=C(C(=O)[O-])C=[NH+]4)CC3)=CN21	REAL300004388135	1	46	0.0	-44.69	366.78	9.26	-35.43
O=C([O-])C1=CC=C(N2CCN(C(=O)C3CC(=O)N(C4CCCC4)C3)CC2)[NH+]=C1	REAL300004388136	1	54	0.0	-50.75	404.51	7.96	-42.79
O=C([O-])C1=CC=C(N2CCN(C(=O)C3CC(=O)N(C4CC4)C3)CC2)[NH+]=C1	REAL300004388137	1	48	0.0	-52.38	372.42	6.89	-45.49
CC1=CC2=NC(C(=O)N3CCN(C4=CC=C(C(=O)[O-])C=[NH+]4)CC3)=CN2C=C1	REAL300004388138	1	46	0.0	-44.41	368.27	9.45	-34.96
CC(C)(C)OC(=O)NCCC(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004388139	1	53	0.0	-53.36	410.47	5.19	-48.17
COC1=CC=CC=C1C(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004388140	1	44	0.0	-47.49	349.86	7.05	-40.44
O=C([O-])C1=CC=C(N2CCN(C(=O)CC3=CNC4=CC=CC=C34)CC2)[NH+]=C1	REAL300004388141	1	47	0.0	-50.39	375.88	8.50	-41.89
O=C([O-])C1=CC=C(N2CCN(C(=O)C3=CN4C=CC=CC4=N3)CC2)[NH+]=C1	REAL300004388142	1	43	0.0	-44.97	346.84	8.80	-36.17
CN1N=C(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C=CC1=O	REAL300004388143	1	42	0.0	-48.21	340.50	5.05	-43.16
COCC1=C(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)OC2=CC=CC=C21	REAL300004388144	1	50	0.0	-45.87	399.10	7.94	-37.93
O=C([O-])C1=CC=C(N2CCN(C(=O)C3=CC(F)=CC=C3F)CC2)[NH+]=C1	REAL300004388145	1	40	0.0	-46.45	332.34	7.75	-38.70
O=C([O-])C1=CC=C(N2CCN(C(=O)CC3=NOC4=CC=CC=C43)CC2)[NH+]=C1	REAL300004388146	1	45	0.0	-57.01	367.32	7.77	-49.24
CC1=C(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C2=C(N=CN(C)C2=O)O1	REAL300004388147	1	48	0.0	-54.92	393.55	6.03	-48.89
CN1N=C(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)CCC1=O	REAL300004388148	1	44	0.0	-48.72	352.38	4.90	-43.82
CC1=NOC2=NC(C)=CC(C(=O)N3CCN(C4=CC=C(C(=O)[O-])C=[NH+]4)CC3)=C12	REAL300004388149	1	47	0.0	-54.50	375.88	4.98	-49.52
CC(C)N1N=CC2=CC(C(=O)N3CCN(C4=CC=C(C(=O)[O-])C=[NH+]4)CC3)=CN=C21	REAL300004388150	1	51	0.0	-48.78	404.52	7.98	-40.80
O=C([O-])C1=CC=C(N2CCN(C(=O)CC3=CC=C4OCCC4=C3)CC2)[NH+]=C1	REAL300004388151	1	48	0.0	-51.18	379.90	8.31	-42.87
O=C([O-])C1=CC=C(N2CCN(C(=O)C3CC(=O)NC4=CC=CC=C43)CC2)[NH+]=C1	REAL300004388152	1	48	0.0	-52.62	375.86	6.62	-46.00
O=C([O-])C1=CC=C(N2CCN(C(=O)C3=C4N=CC=CN4N=C3)CC2)[NH+]=C1	REAL300004388153	1	42	0.0	-53.76	342.35	6.30	-47.46
O=C([O-])C1=CC=C(N2CCN(C(=O)C3=CC=C4NC=CC4=C3)CC2)[NH+]=C1	REAL300004388154	1	44	0.0	-46.67	350.99	7.45	-39.22
CC1=CC=C(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C(=O)N1	REAL300004388155	1	43	0.0	-56.12	348.88	5.07	-51.05
O=C([O-])C1=CC=C(N2CCN(C(=O)C3=CC=C4C=CNC4=C3)CC2)[NH+]=C1	REAL300004388156	1	44	0.0	-47.52	351.00	7.45	-40.07
CN1N=NC2=CC(C(=O)N3CCN(C4=CC=C(C(=O)[O-])C=[NH+]4)CC3)=CC=C21	REAL300004388157	1	45	0.0	-54.82	362.77	5.86	-48.96
CN1C=C(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C=CC1=O	REAL300004388158	1	43	0.0	-51.57	342.34	6.14	-45.43
CN1C(=O)C=C(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C2=CC=CC=C21	REAL300004388159	1	49	0.0	-49.35	390.26	8.29	-41.06
N#CCC1=CC=CC(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)=C1	REAL300004388160	1	44	0.0	-50.64	361.86	8.58	-42.06
O=C([O-])C1=CC=C(N2CCN(C(=O)C3=CC=CC4=C3OCO4)CC2)[NH+]=C1	REAL300004388161	1	43	0.0	-51.00	346.23	6.11	-44.89
CC(OC1=CC=CC(C#N)=C1)C(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004388162	1	48	0.0	-56.50	387.70	9.07	-47.43
CC1=NSC2=NC=C(C(=O)N3CCN(C4=CC=C(C(=O)[O-])C=[NH+]4)CC3)C=C12	REAL300004388163	1	44	0.0	-53.32	365.90	6.22	-47.10
NC(=O)C1=CC=C(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)N=C1	REAL300004388164	1	43	0.0	-50.06	348.33	3.27	-46.79
CC1=NN=C2C=CC(C(=O)N3CCN(C4=CC=C(C(=O)[O-])C=[NH+]4)CC3)=CN12	REAL300004388165	1	45	0.0	-54.42	366.94	8.68	-45.74
NC(=O)C1=CC=C(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)S1	REAL300004388166	1	41	0.0	-51.66	346.09	3.22	-48.44
CC1OC2=C(C=CC=C2C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)NC1=O	REAL300004388167	1	49	0.0	-52.65	391.21	5.76	-46.89
O=C([O-])C1=CC=C(N2CCN(C(=O)C3=CN=C(C4CC4)S3)CC2)[NH+]=C1	REAL300004388168	1	43	0.0	-46.55	357.57	7.18	-39.37
CCN1N=C(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C=CC1=O	REAL300004388169	1	45	0.0	-48.08	360.96	6.15	-41.93
CC(C)C1=C(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)N=CO1	REAL300004388170	1	45	0.0	-43.15	354.77	5.70	-37.45
O=C([O-])C1=CC=C(N2CCN(C(=O)C3=CC=NC(C4CC4)=N3)CC2)[NH+]=C1	REAL300004388171	1	45	0.0	-42.95	360.84	7.93	-35.02
CC1=NOC(C)=C1C(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004388172	1	42	0.0	-47.37	343.24	6.54	-40.83
O=C([O-])C1=CC=C(N2CCN(C(=O)C3=CC4=NNN=C4C=C3)CC2)[NH+]=C1	REAL300004388173	1	42	0.0	-50.26	338.96	4.66	-45.60
CC1=CC=C(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)N1C	REAL300004388174	1	44	0.0	-45.09	341.17	7.53	-37.56
O=C([O-])C1=CC=C(N2CCN(C(=O)C3=CN(C4=CC=CC=C4)N=N3)CC2)[NH+]=C1	REAL300004388175	1	46	0.0	-44.04	373.33	7.68	-36.36
COC1=CC=C(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C(OC)=C1	REAL300004388176	1	48	0.0	-48.46	378.08	6.33	-42.13
COC1=CC=C(C=CC(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C(OC)=C1	REAL300004388177	1	52	0.0	-50.59	409.88	7.60	-42.99
O=C([O-])C1=CC=C(N2CCN(C(=O)CCC3=NC4=CC=CC=C4S3)CC2)[NH+]=C1	REAL300004388178	1	48	0.0	-48.49	397.04	8.68	-39.81
CC(=O)C1=C(C)NC(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)=C1C	REAL300004388179	1	49	0.0	-51.69	396.71	7.00	-44.69
O=C([O-])C1=CC=C(N2CCN(C(=O)C3=CC=C4SCC(=O)NC4=C3)CC2)[NH+]=C1	REAL300004388180	1	46	0.0	-51.20	377.48	6.34	-44.86
COC1=CC(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)=CC(OC)=C1C	REAL300004388181	1	51	0.0	-48.09	395.45	6.79	-41.30
CC(=O)C1=CC=CC(OCC(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)=C1	REAL300004388182	1	49	0.0	-60.26	394.16	8.77	-51.49
O=C([O-])C1=CC=C(N2CCN(C(=O)CN3C=CC(C(F)(F)F)=N3)CC2)[NH+]=C1	REAL300004388183	1	43	0.0	-58.17	365.36	6.78	-51.39
O=C([O-])C1=CC=C(N2CCN(C(=O)C=CC3=CC=C4OCCOC4=C3)CC2)[NH+]=C1	REAL300004388184	1	50	0.0	-50.54	397.28	8.10	-42.44
CC1=CC(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)=NO1	REAL300004388185	1	39	0.0	-43.27	317.12	6.11	-37.16
CCN1N=NC2=CC(C(=O)N3CCN(C4=CC=C(C(=O)[O-])C=[NH+]4)CC3)=CC=C21	REAL300004388186	1	48	0.0	-54.82	383.52	6.68	-48.14
CC1OC2=CC=CC=C2OC1C(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004388187	1	49	0.0	-50.97	376.84	8.54	-42.43
O=C([O-])C1=CC=C(N2CCN(C(=O)C3=CC=C(NC(=O)C4CC4)C=C3)CC2)[NH+]=C1	REAL300004388188	1	51	0.0	-53.74	404.17	7.84	-45.90
O=C([O-])C1=CC=C(N2CCN(C(=O)C3=CC=CC(NC(=O)C4CC4)=C3)CC2)[NH+]=C1	REAL300004388189	1	51	0.0	-50.78	405.35	7.87	-42.91
COC1=CC=C(OC)C(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)=C1	REAL300004388190	1	48	0.0	-46.79	378.22	6.56	-40.23
CC1=NOC(C)=C1CCC(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004388191	1	48	0.0	-49.28	382.50	8.00	-41.28
O=C([O-])C1=CC=C(N2CCN(C(=O)CCNC(=O)C3=CC=CS3)CC2)[NH+]=C1	REAL300004388192	1	47	0.0	-56.20	392.60	5.89	-50.31
CC1=NOC(C)=C1CC(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004388193	1	45	0.0	-53.54	361.10	7.21	-46.33
CCC1=NOC(C)=C1C(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004388194	1	45	0.0	-47.22	364.72	7.28	-39.94
CN1C=C(C=CC(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C=N1	REAL300004388195	1	44	0.0	-48.80	356.47	6.79	-42.01
O=C([O-])C1=CC=C(N2CCN(C(=O)CCNC(=O)C3=CSC=C3)CC2)[NH+]=C1	REAL300004388196	1	47	0.0	-57.92	391.80	5.79	-52.13
CC1=CC=C(C(=O)CCC(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C=C1C	REAL300004388197	1	54	0.0	-46.18	423.99	10.29	-35.89
O=C([O-])C1=CC=C(N2CCN(C(=O)CN3C(=O)C4=CC=CC=C4C3=O)CC2)[NH+]=C1	REAL300004388198	1	47	0.0	-53.41	389.19	7.56	-45.85
CC1=NC(C)=C(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)S1	REAL300004388199	1	42	0.0	-46.32	345.18	6.11	-40.21
CN1C(=O)C2=CC=C(C(=O)N3CCN(C4=CC=C(C(=O)[O-])C=[NH+]4)CC3)C=C2C1=O	REAL300004388200	1	47	0.0	-53.45	385.30	6.69	-46.76
CC1=NC2=CC=C(C(=O)N3CCN(C4=CC=C(C(=O)[O-])C=[NH+]4)CC3)C=C2N=C1C	REAL300004388201	1	50	0.0	-51.80	392.52	6.91	-44.89
COC1=CC(C=CC(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)=CC(OC)=C1	REAL300004388202	1	52	0.0	-48.34	411.74	7.54	-40.80
CC(=O)C1=CN(C)C(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)=C1	REAL300004388203	1	46	0.0	-48.53	365.74	7.27	-41.26
O=C([O-])C1=CC=C(N2CCN(C(=O)CC3=COC(C4=CC=CC=C4)=N3)CC2)[NH+]=C1	REAL300004388204	1	49	0.0	-54.59	399.80	7.03	-47.56
CC1=NN(C)C(C)=C1CCC(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004388205	1	52	0.0	-49.72	406.23	7.97	-41.75
C=C1C2=CC=CC=C2C(=O)N1CC(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004388206	1	49	0.0	-56.77	398.81	9.03	-47.74
O=C([O-])C1=CC=C(N2CCN(C(=O)C3=CC=CC4=NC=CC=C34)CC2)[NH+]=C1	REAL300004388207	1	45	0.0	-48.44	359.16	7.79	-40.65
CC1=NN(C)C(Cl)=C1C=CC(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004388208	1	47	0.0	-46.54	394.38	7.73	-38.81
CN1C(=O)N(CC(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C2=CC=CC=C21	REAL300004388209	1	50	0.0	-55.52	403.11	9.13	-46.39
CC(=O)NC1=CC=C(C=CC(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C=C1	REAL300004388210	1	51	0.0	-54.58	408.81	7.84	-46.74
CC(C)(C)C(=O)NCCC(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004388211	1	52	0.0	-56.55	403.49	5.81	-50.74
CC(C)C1=NOC(CCC(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)=N1	REAL300004388212	1	50	0.0	-48.06	399.25	5.91	-42.15
COC1=CC=CC(OCC(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)=C1	REAL300004388213	1	48	0.0	-54.43	382.41	7.69	-46.74
COC1=CC=CC(SCC(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)=C1	REAL300004388214	1	48	0.0	-52.53	391.98	8.24	-44.29
CC1=NC2=CC(F)=CC=C2C(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)=C1	REAL300004388215	1	48	0.0	-48.74	387.38	8.49	-40.25
O=C([O-])C1=CC=C(N2CCN(C(=O)C3=CC=C(C4=CN=CO4)C=C3)CC2)[NH+]=C1	REAL300004388216	1	46	0.0	-50.74	371.77	5.73	-45.01
CNC(=O)C1=CC=C(C=CC(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C=C1	REAL300004388217	1	51	0.0	-56.22	409.18	7.20	-49.02
CC1=NN(C2=CC=C(C(=O)N3CCN(C4=CC=C(C(=O)[O-])C=[NH+]4)CC3)C=C2)CC1	REAL300004388218	1	52	0.0	-50.24	408.96	8.85	-41.39
CN(C)C(=O)N1CCC(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)CC1	REAL300004388219	1	55	0.0	-53.39	404.26	6.78	-46.61
CC1=NN2C(=C1C(=O)N1CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC1)N=C(C)C=C2C	REAL300004388220	1	51	0.0	-50.23	411.04	8.29	-41.94
CN1C=C(CCC(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C=N1	REAL300004388221	1	46	0.0	-49.41	368.19	7.02	-42.39
CC1=CN(CC(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)N=C1	REAL300004388222	1	43	0.0	-54.41	346.04	6.49	-47.92
CSC1=NC(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)=C2C=CC=CN12	REAL300004388223	1	47	0.0	-45.70	387.45	9.81	-35.89
O=C([O-])C1=CC=C(N2CCN(C(=O)C3=CC=CC(N4C=CC=C4)=C3)CC2)[NH+]=C1	REAL300004388224	1	48	0.0	-49.75	378.38	10.12	-39.63
O=C([O-])C1=CC=C(N2CCN(C(=O)C3=NOC(C4=CC=CC=C4)=C3)CC2)[NH+]=C1	REAL300004388225	1	46	0.0	-43.08	375.15	9.05	-34.03
O=C([O-])C1=CC=C(N2CCN(C(=O)C3=CC=C4NC(=O)CCC4=C3)CC2)[NH+]=C1	REAL300004388226	1	48	0.0	-50.71	379.37	6.62	-44.09
C=CCOC1=CC=C(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C=C1OC	REAL300004388227	1	52	0.0	-49.77	410.88	8.07	-41.70
O=C([O-])C1=CC=C(N2CCN(C(=O)C3=COC=C3)CC2)[NH+]=C1	REAL300004388228	1	37	0.0	-46.31	300.39	5.46	-40.85
CC(=O)N1CCC2=CC(C(=O)N3CCN(C4=CC=C(C(=O)[O-])C=[NH+]4)CC3)=CC=C21	REAL300004388229	1	51	0.0	-52.44	396.09	8.31	-44.13
CN1C=C(Br)C=C1C(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004388230	1	41	0.0	-44.71	344.58	7.47	-37.24
NS(=O)(=O)C1=CC(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)=CS1	REAL300004388231	1	42	0.0	-49.89	364.46	1.33	-48.56
COCC1=CC=C(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)O1	REAL300004388232	1	44	0.0	-44.50	355.93	5.55	-38.95
O=C([O-])C1=CC=C(N2CCN(C(=O)CC3=CC=C(C(F)(F)F)C=C3)CC2)[NH+]=C1	REAL300004388233	1	46	0.0	-50.16	382.75	9.47	-40.69
CC(C)=CC1C(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C1(C)C	REAL300004388234	1	53	0.0	-44.41	397.94	9.81	-34.60
CS(=O)(=O)N1CCCCC1C(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004388235	1	51	0.0	-46.98	388.75	5.37	-41.61
CC(=O)NC(C(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1)C1CCCC1	REAL300004388236	1	53	0.0	-45.83	394.74	6.48	-39.35
COC1=CC(CC(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)=CC=C1C	REAL300004388237	1	50	0.0	-49.98	393.59	8.50	-41.48
COC1=CC=C(CCC(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C=C1F	REAL300004388238	1	50	0.0	-49.67	401.10	8.62	-41.05
CC(C)C1=CC=C(CCC(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C=C1	REAL300004388239	1	55	0.0	-45.40	425.60	11.17	-34.23
COC1=CC=CC(CCC(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)=C1	REAL300004388240	1	50	0.0	-47.19	394.88	8.54	-38.65
CC1=CC=CC(CCC(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)=C1	REAL300004388241	1	49	0.0	-45.77	386.78	9.91	-35.86
CC1=C(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C=NN1C1=CC=CC=C1	REAL300004388242	1	50	0.0	-47.07	397.24	9.02	-38.05
O=C([O-])C1=CC=C(N2CCN(C(=O)CCC3=CC=C(Cl)C=C3)CC2)[NH+]=C1	REAL300004388243	1	46	0.0	-46.51	382.11	9.76	-36.75
O=C([O-])C1=CC=C(N2CCN(C(=O)CCC3=CC=CC(Cl)=C3)CC2)[NH+]=C1	REAL300004388244	1	46	0.0	-46.42	382.11	9.75	-36.67
CC1=CC(C)=C2C=C(C(=O)N3CCN(C4=CC=C(C(=O)[O-])C=[NH+]4)CC3)NC2=C1	REAL300004388245	1	50	0.0	-47.17	392.07	9.15	-38.02
CC1=CC=C2C=C(C(=O)N3CCN(C4=CC=C(C(=O)[O-])C=[NH+]4)CC3)NC2=C1	REAL300004388246	1	47	0.0	-47.21	371.30	8.52	-38.69
O=C([O-])C1=CC=C(N2CCN(C(=O)CC3=COC(C4=CC=CS4)=N3)CC2)[NH+]=C1	REAL300004388247	1	46	0.0	-54.95	390.82	5.95	-49.00
CC1=CC=C(C(=O)CCC(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C=C1	REAL300004388248	1	51	0.0	-45.99	407.00	9.74	-36.25
COC1=CC(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)=CC=C1OC(C)C	REAL300004388249	1	54	0.0	-49.63	416.20	8.14	-41.49
CC(=O)NCCC(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004388250	1	43	0.0	-57.01	344.47	3.77	-53.24
O=C([O-])C1=CC=C(N2CCN(C(=O)C3=CC=C(Cl)S3)CC2)[NH+]=C1	REAL300004388251	1	37	0.0	-44.90	325.40	6.98	-37.92
COC1=CC=C(OCCCC(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C=C1	REAL300004388252	1	54	0.0	-51.87	424.84	8.11	-43.76
CC1=CC=C(OCCCC(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C=C1	REAL300004388253	1	53	0.0	-50.50	416.75	9.51	-40.99
CC1=CC=CC(OCCCC(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)=C1	REAL300004388254	1	53	0.0	-50.58	416.78	9.54	-41.04
CC(C)CCOC1=CC=C(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C=C1	REAL300004388255	1	56	0.0	-46.60	429.34	9.70	-36.90
CC(C)OC1=CC=C(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C=C1	REAL300004388256	1	50	0.0	-45.89	388.13	8.28	-37.61
O=C([O-])C1=CC=C(N2CCN(C(=O)C3=CC=C4CCCCC4=C3)CC2)[NH+]=C1	REAL300004388257	1	50	0.0	-45.43	382.30	9.91	-35.52
CC(CC(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1)C1=CC=CC=C1	REAL300004388258	1	49	0.0	-45.73	378.81	9.68	-36.05
O=C([O-])C1=CC=C(N2CCN(C(=O)C3=CSC4=CC=CC=C34)CC2)[NH+]=C1	REAL300004388259	1	43	0.0	-46.18	357.06	9.06	-37.12
CC1(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)CCCC1	REAL300004388260	1	46	0.0	-45.53	337.57	7.62	-37.91
CC1=CC=C(CCC(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C(C)=C1	REAL300004388261	1	52	0.0	-45.76	402.19	10.40	-35.36
CC1=CC=C(F)C=C1C(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004388262	1	43	0.0	-44.06	344.46	8.10	-35.96
O=C([O-])C1=CC=C(N2CCN(C(=O)C3=CC=C(N4CCNC4=O)C=C3)CC2)[NH+]=C1	REAL300004388263	1	50	0.0	-50.47	389.63	6.07	-44.40
O=C([O-])C1=CC=C(N2CCN(C(=O)C3(O)CCCCC3)CC2)[NH+]=C1	REAL300004388264	1	47	0.0	-47.00	344.45	5.14	-41.86
CC1=CC(C)=C(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C(=O)N1	REAL300004388265	1	46	0.0	-47.96	361.20	5.65	-42.31
CC1=NN(C)C(C)=C1C(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004388266	1	46	0.0	-48.52	368.11	6.46	-42.06
O=C([O-])C1=CC=C(N2CCN(C(=O)C=CC3=CC=C4OCCC4=C3)CC2)[NH+]=C1	REAL300004388267	1	49	0.0	-48.40	388.70	8.79	-39.61
O=C([O-])C1=CC=C(N2CCN(C(=O)C=CC3=CC4=CC=CC=C4O3)CC2)[NH+]=C1	REAL300004388268	1	47	0.0	-46.48	382.96	9.52	-36.96
CC(NC(=O)C1=CC=CS1)C(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004388269	1	47	0.0	-47.33	388.56	5.82	-41.51
CC1=C(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C=NN1C	REAL300004388270	1	43	0.0	-46.62	340.42	5.64	-40.98
CC(=O)NCCNC(=O)CCC(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004388271	1	53	0.0	-52.17	425.57	2.96	-49.21
CC(C)(C)CCC(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004388272	1	48	0.0	-45.99	360.69	7.92	-38.07
O=C([O-])C1=CC=C(N2CCN(C(=O)CC3CCC4=CC=CC=C43)CC2)[NH+]=C1	REAL300004388273	1	50	0.0	-45.95	385.33	10.23	-35.72
O=C([O-])C1=CC=C(N2CCN(C(=O)C3=CC4=C(CCCC4)NC3=O)CC2)[NH+]=C1	REAL300004388274	1	50	0.0	-52.86	390.99	6.91	-45.95
O=C([O-])C1=CC=C(N2CCN(C(=O)CCC3CC3)CC2)[NH+]=C1	REAL300004388275	1	43	0.0	-46.04	337.07	7.80	-38.24
O=C([O-])C1=CC=C(N2CCN(C(=O)CCN3C=CC=C3)CC2)[NH+]=C1	REAL300004388276	1	44	0.0	-46.54	351.17	8.30	-38.24
CC(C)C1=NN(C)C(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)=C1	REAL300004388277	1	49	0.0	-47.59	377.90	7.03	-40.56
O=C([O-])C1=CC=C(N2CCN(C(=O)C3(C4=CC=CC=C4F)CC3)CC2)[NH+]=C1	REAL300004388278	1	47	0.0	-43.95	368.92	9.14	-34.81
CC1(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)CCCO1	REAL300004388279	1	44	0.0	-42.61	332.58	5.61	-37.00
CCC1=C(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)N=CO1	REAL300004388280	1	42	0.0	-43.35	334.76	4.90	-38.45
CC1=NOC(C2=CC=CC=C2C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)=N1	REAL300004388281	1	48	0.0	-51.52	387.69	7.71	-43.81
COC1=CC=C(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)N=N1	REAL300004388282	1	42	0.0	-42.85	341.10	3.53	-39.32
O=C([O-])C1=CC=C(N2CCN(C(=O)C3CC34CCCC4)CC2)[NH+]=C1	REAL300004388283	1	47	0.0	-45.11	360.09	8.62	-36.49
O=C([O-])C1=CC=C(N2CCN(C(=O)C3=CN(C4CCCCC4)N=C3)CC2)[NH+]=C1	REAL300004388284	1	53	0.0	-45.79	403.02	8.36	-37.43
CC1=CC=CC=C1N1C=C(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C=N1	REAL300004388285	1	50	0.0	-47.66	398.33	9.48	-38.18
CC1=NC(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)=NN1C1=CC=CC=C1	REAL300004388286	1	49	0.0	-49.31	391.29	9.76	-39.55
COC1=CC=CC=C1CC(C)(C)C(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004388287	1	56	0.0	-46.75	410.53	9.05	-37.70
COCCOC1=CC=C(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C=C1	REAL300004388288	1	51	0.0	-49.31	402.39	6.85	-42.46
O=C([O-])C1=CC=C(N2CCN(C(=O)CCC3CCCCO3)CC2)[NH+]=C1	REAL300004388289	1	50	0.0	-45.88	379.98	7.38	-38.50
CC(CSC1=CC=CC=C1)C(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004388290	1	50	0.0	-46.25	401.57	10.15	-36.10
O=C([O-])C1=CC=C(N2CCN(C(=O)C3=CC4=CC(F)=CC=C4O3)CC2)[NH+]=C1	REAL300004388291	1	43	0.0	-45.32	354.23	8.24	-37.08
O=C([O-])C1=CC=C(N2CCN(C(=O)C3CC4=CC(F)=CC=C4O3)CC2)[NH+]=C1	REAL300004388292	1	45	0.0	-51.85	362.11	8.72	-43.13
CCC(OC1CCCC1)C(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004388293	1	53	0.0	-47.75	399.13	9.09	-38.66
O=C([O-])C1=CC=C(N2CCN(C(=O)C3=NNC4=CC=CC=C4C3=O)CC2)[NH+]=C1	REAL300004388294	1	45	0.0	-56.56	364.72	7.60	-48.96
CC(C)N1C=CC(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)=N1	REAL300004388295	1	46	0.0	-44.38	361.80	7.17	-37.21
CS(=O)(=O)C1=CC=C(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)O1	REAL300004388296	1	43	0.0	-52.56	363.64	3.26	-49.30
CCOC1=CC=C(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C=C1C	REAL300004388297	1	50	0.0	-46.85	390.21	8.39	-38.46
CCN(CC)S(=O)(=O)CC(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004388298	1	50	0.0	-59.34	400.78	4.52	-54.82
CC1=NN(C)C=C1C(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004388299	1	43	0.0	-50.62	343.02	5.77	-44.85
CC1CCCC(OCC(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C1	REAL300004388300	1	53	0.0	-49.06	399.20	9.17	-39.89
CC1CCC(=CC(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)CC1	REAL300004388302	1	50	0.0	-43.92	374.43	9.09	-34.83
CC(C)C(C)C(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004388303	1	45	0.0	-44.98	339.04	7.15	-37.83
O=C([O-])C1=CC=C(N2CCN(C(=O)CN3N=CN4N=CC=C4C3=O)CC2)[NH+]=C1	REAL300004388304	1	45	0.0	-54.57	372.28	6.58	-47.99
CC(C)(C(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1)S(C)(=O)=O	REAL300004388305	1	45	0.0	-63.10	347.13	3.05	-60.05
O=C([O-])C1=CC=C(N2CCN(C(=O)C3=CC(Cl)=CC(Cl)=C3)CC2)[NH+]=C1	REAL300004388306	1	40	0.0	-44.90	353.10	8.44	-36.46
CCOC1=CC=C(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C=C1OCC	REAL300004388307	1	54	0.0	-49.50	419.83	8.41	-41.09
COC1=CC=C(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C=C1OC	REAL300004388308	1	48	0.0	-49.81	376.13	6.57	-43.24
CCCC(C(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1)C1=CC=CC=C1	REAL300004388309	1	52	0.0	-46.84	401.73	10.30	-36.54
CC1=CC=C(C=CC(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)O1	REAL300004388310	1	44	0.0	-45.50	357.29	7.94	-37.56
NC(=O)NC1=CC=C(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C=C1	REAL300004388311	1	46	0.0	-54.14	366.54	3.42	-50.72
CC1=CC(C)=C(OCC(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C(C)=C1	REAL300004388312	1	53	0.0	-48.93	416.10	10.47	-38.46
O=C([O-])C1=CC=C(N2CCN(C(=O)CNC(=O)CC3=CC=CC=C3)CC2)[NH+]=C1	REAL300004388313	1	50	0.0	-48.81	402.94	6.87	-41.94
CC1=CC=C([N+](=O)[O-])C=C1C(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004388314	1	45	0.0	-46.67	366.24	8.70	-37.97
CC(=O)NCCCCCC(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004388315	1	52	0.0	-52.17	409.25	6.14	-46.03
CC1=CC(OCC(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)=CC=C1C(C)C	REAL300004388316	1	56	0.0	-51.08	430.52	10.82	-40.26
O=C([O-])C1=CC=C(N2CCN(C(=O)C3(C4=CC=CC=C4)CC3)CC2)[NH+]=C1	REAL300004388317	1	47	0.0	-44.65	368.82	9.49	-35.16
O=C([O-])C1=CC=C(N2CCN(C(=O)C3(C4=CC=C(Cl)C=C4)CC3)CC2)[NH+]=C1	REAL300004388318	1	47	0.0	-45.10	385.42	10.01	-35.09
O=C([O-])C1=CC=C(N2CCN(C(=O)CC3=CC=CC(F)=C3)CC2)[NH+]=C1	REAL300004388319	1	43	0.0	-49.75	350.42	8.53	-41.22
O=C([O-])C1=CC=C(N2CCN(C(=O)CC3CCCCC3)CC2)[NH+]=C1	REAL300004388320	1	49	0.0	-45.35	363.81	8.72	-36.63
O=C([O-])C1=CC=C(N2CCN(C(=O)CC3=CC=C4OCCOC4=C3)CC2)[NH+]=C1	REAL300004388321	1	49	0.0	-52.21	388.48	7.60	-44.61
CC1=NOC(CCC(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)=N1	REAL300004388322	1	44	0.0	-48.52	356.98	4.87	-43.65
CC(C)(C)C(=O)NCCCC(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004388323	1	55	0.0	-50.19	424.99	6.62	-43.57
O=C([O-])C1=CC=C(N2CCN(C(=O)CCCOC3=CC=C(F)C=C3)CC2)[NH+]=C1	REAL300004388324	1	50	0.0	-51.09	401.76	8.90	-42.19
O=C([O-])C1=CC=C(N2CCN(C(=O)CN3N=C4C=CC=CN4C3=O)CC2)[NH+]=C1	REAL300004388325	1	46	0.0	-57.16	377.69	8.10	-49.06
CC(NC(=O)C(C)(C)C)C(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004388326	1	52	0.0	-46.24	399.47	5.75	-40.49
CC1=CC=CC=C1OCCCC(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004388327	1	53	0.0	-50.41	415.45	9.62	-40.79
CC1=NOC(C2=CC=C(C(=O)N3CCN(C4=CC=C(C(=O)[O-])C=[NH+]4)CC3)C=C2)=N1	REAL300004388328	1	48	0.0	-49.17	389.85	6.71	-42.46
O=C([O-])C1=CC=C(N2CCN(C(=O)C3(C4=CC=CC(Cl)=C4)CCC3)CC2)[NH+]=C1	REAL300004388329	1	50	0.0	-47.94	395.79	10.10	-37.84
O=C([O-])C1=CC=C(N2CCN(C(=O)C3(C4=CC=C(F)C=C4)CCC3)CC2)[NH+]=C1	REAL300004388330	1	50	0.0	-46.99	385.45	9.67	-37.32
O=C([O-])C1=CC=C(N2CCN(C(=O)C3(C4=CC=CC(F)=C4)CCC3)CC2)[NH+]=C1	REAL300004388331	1	50	0.0	-49.10	385.47	9.67	-39.43
CC1=CC=CC(C2(C(=O)N3CCN(C4=CC=C(C(=O)[O-])C=[NH+]4)CC3)CCC2)=C1	REAL300004388332	1	53	0.0	-45.63	400.47	10.27	-35.36
O=C([O-])C1=CC=C(N2CCN(C(=O)C3=CC4=CC(F)=CC=C4N3)CC2)[NH+]=C1	REAL300004388333	1	44	0.0	-49.25	356.29	7.93	-41.32
CCCC1=NNC(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)=C1	REAL300004388334	1	46	0.0	-46.76	362.76	6.37	-40.39
CSC1=CC=C(C)C(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)=C1	REAL300004388335	1	47	0.0	-44.01	378.21	9.04	-34.97
CC(C)C(=O)N1CCC(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)CC1	REAL300004388336	1	56	0.0	-56.52	418.54	7.92	-48.60
O=C([O-])C1=CC=C(N2CCN(C(=O)C3=CC4=CC=C(Cl)C=C4N3)CC2)[NH+]=C1	REAL300004388337	1	44	0.0	-46.84	366.64	8.38	-38.46
O=C([O-])C1=CC=C(N2CCN(C(=O)COCC3CC3)CC2)[NH+]=C1	REAL300004388338	1	44	0.0	-49.72	350.22	7.38	-42.34
COC1=CC=C(COCC(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C=C1	REAL300004388339	1	51	0.0	-52.87	407.99	8.16	-44.71
O=C([O-])C1=CC=C(N2CCN(C(=O)C3=CC=CC(N4CCNC4=O)=C3)CC2)[NH+]=C1	REAL300004388340	1	50	0.0	-59.47	389.81	6.08	-53.39
CC(C)(C)C1=NNC(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)=C1	REAL300004388341	1	49	0.0	-46.64	380.12	6.73	-39.91
O=C([O-])C1=CC=C(N2CCN(C(=O)C3=NNC4=C3CCCC4)CC2)[NH+]=C1	REAL300004388342	1	47	0.0	-44.57	360.21	6.86	-37.71
CC1=CC=C(N2C=C(C(=O)N3CCN(C4=CC=C(C(=O)[O-])C=[NH+]4)CC3)N=N2)C=C1	REAL300004388343	1	49	0.0	-43.65	394.72	8.36	-35.29
O=C([O-])C1=CC=C(N2CCN(C(=O)CCCC3=CC=C(Cl)C=C3)CC2)[NH+]=C1	REAL300004388344	1	49	0.0	-49.16	403.61	10.54	-38.62
COCC1=CC=CC=C1C(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004388345	1	47	0.0	-45.84	371.05	7.32	-38.52
O=C([O-])C1=CC=C(N2CCN(C(=O)CNC3=CC=CC=C3Cl)CC2)[NH+]=C1	REAL300004388346	1	45	0.0	-49.69	371.25	7.25	-42.44
CCC1=NNC(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)=C1	REAL300004388347	1	43	0.0	-46.85	341.29	5.60	-41.25
CC1=CC=CC(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)=C1	REAL300004388348	1	43	0.0	-45.61	341.02	8.08	-37.53
CC(C(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1)C1=CSC=C1	REAL300004388349	1	43	0.0	-47.10	349.72	7.88	-39.22
CC(C(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1)C1=CC=CS1	REAL300004388350	1	43	0.0	-47.68	350.10	7.98	-39.70
O=C([O-])C1=CC=C(N2CCN(C(=O)C3=NN(C4=CC=C(F)C=C4)N=C3)CC2)[NH+]=C1	REAL300004388351	1	46	0.0	-45.33	381.52	7.69	-37.64
CC(C)(C(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1)C1=CC=CC(F)=C1	REAL300004388352	1	49	0.0	-44.34	369.41	9.08	-35.26
CCC(CC(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1)C1=CC=C(C)C=C1	REAL300004388353	1	55	0.0	-45.50	419.95	11.02	-34.48
CC(CC1=CC=CC=C1F)C(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004388354	1	49	0.0	-45.25	386.93	9.60	-35.65
CC(C)C(CC1=CC=CC=C1)C(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004388355	1	55	0.0	-44.98	404.92	10.63	-34.35
CC(C)C1=CC=C(C(C)CC(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C=C1	REAL300004388356	1	58	0.0	-45.46	439.05	11.61	-33.85
CC(C)(C(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1)C1=CC=CC(Cl)=C1	REAL300004388357	1	49	0.0	-43.50	378.73	9.49	-34.01
O=C([O-])C1=CC=C(N2CCN(C(=O)CCC3=CC(Cl)=CS3)CC2)[NH+]=C1	REAL300004388358	1	43	0.0	-45.73	372.51	8.87	-36.86
CC1=CC=CC(C(C)C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)=C1	REAL300004388359	1	49	0.0	-47.27	379.07	9.48	-37.79
O=C([O-])C1=CC=C(N2CCN(C(=O)C3(C4=CC=CS4)CCCCC3)CC2)[NH+]=C1	REAL300004388360	1	53	0.0	-41.46	397.12	9.96	-31.50
O=C([O-])C1=CC=C(N2CCN(C(=O)CC3=CSC(C4=COC=C4)=N3)CC2)[NH+]=C1	REAL300004388361	1	46	0.0	-52.27	390.76	7.42	-44.85
CCN1C=C(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C(C(C)C)=N1	REAL300004388362	1	52	0.0	-49.95	405.56	7.93	-42.02
O=C([O-])C1=CC=C(N2CCN(C(=O)C3=CC4=C(CCCCC4)NC3=O)CC2)[NH+]=C1	REAL300004388363	1	53	0.0	-52.61	405.99	7.39	-45.22
CCC1=CC=C(CC(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C=C1	REAL300004388364	1	49	0.0	-47.65	386.90	9.91	-37.74
CC1=NC(C)=C(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)O1	REAL300004388365	1	42	0.0	-46.07	335.68	3.87	-42.20
O=C([O-])C1=CC=C(N2CCN(C(=O)CCCC3=NC(C4CC4)=NO3)CC2)[NH+]=C1	REAL300004388366	1	51	0.0	-54.38	409.84	7.13	-47.25
CCCCSCCC(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004388367	1	49	0.0	-44.85	393.16	9.15	-35.70
CC1=NOC(C)=C1CC(C)C(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004388368	1	51	0.0	-48.98	395.14	8.19	-40.79
CN1C=C(C2=CC=CC(C(=O)N3CCN(C4=CC=C(C(=O)[O-])C=[NH+]4)CC3)=C2)C=N1	REAL300004388369	1	50	0.0	-51.96	397.59	8.64	-43.32
O=C([O-])C1=CC=C(N2CCN(C(=O)CCC3=NC(C4=COC=C4)=NO3)CC2)[NH+]=C1	REAL300004388370	1	48	0.0	-50.65	398.22	5.85	-44.80
CC(C)=CCOC1=CC=CC(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)=C1	REAL300004388371	1	54	0.0	-48.96	420.59	9.60	-39.36
O=C([O-])C1=CC=C(N2CCN(C(=O)CC3CCCC4=CC=CC=C43)CC2)[NH+]=C1	REAL300004388372	1	53	0.0	-45.94	398.20	10.70	-35.24
O=C([O-])C1=CC=C(N2CCN(C(=O)CC3CCC4=CC=CC=C4C3)CC2)[NH+]=C1	REAL300004388373	1	53	0.0	-47.77	402.15	10.86	-36.91
CC(C)COC1=CC=C(CC(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C=C1	REAL300004388374	1	56	0.0	-49.31	436.93	10.16	-39.15
CSC1=C(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)SC=C1	REAL300004388375	1	41	0.0	-46.80	348.63	7.46	-39.34
COC1=CC=CC=C1CC(C)CC(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004388376	1	56	0.0	-48.20	428.44	9.80	-38.40
O=C([O-])C1=CC=C(N2CCN(C(=O)CN3N=CC4=CC=CC=C43)CC2)[NH+]=C1	REAL300004388377	1	46	0.0	-53.03	372.66	7.99	-45.04
COC1=CC=C(C(C)C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C=C1	REAL300004388378	1	50	0.0	-49.38	387.91	8.16	-41.22
O=C([O-])C1=CC=C(N2CCN(C(=O)C3=C4C=CC=CN4N=C3)CC2)[NH+]=C1	REAL300004388379	1	43	0.0	-48.88	347.48	7.19	-41.69
CCC1=C2NC=C(CC(=O)N3CCN(C4=CC=C(C(=O)[O-])C=[NH+]4)CC3)C2=CC=C1	REAL300004388380	1	53	0.0	-50.13	418.80	9.91	-40.22
O=C([O-])C1=CC=C(N2CCN(C(=O)C3=CC=CC=C3OC3CCCC3)CC2)[NH+]=C1	REAL300004388381	1	54	0.0	-48.34	411.31	10.59	-37.75
O=C([O-])C1=CC=C(N2CCN(C(=O)C3=CC=CC(OC4CCCC4)=C3)CC2)[NH+]=C1	REAL300004388382	1	54	0.0	-48.42	412.71	9.61	-38.81
O=C([O-])C1=CC=C(N2CCN(C(=O)C3=CSC(C4=COC=C4)=N3)CC2)[NH+]=C1	REAL300004388383	1	43	0.0	-44.68	366.75	7.06	-37.62
O=C([O-])C1=CC=C(N2CCN(C(=O)CCCCCC3=CC=CS3)CC2)[NH+]=C1	REAL300004388384	1	52	0.0	-47.86	420.10	10.68	-37.18
O=C([O-])C1=CC=C(N2CCN(C(=O)CN3C(=O)CCC4=CC=CC=C43)CC2)[NH+]=C1	REAL300004388385	1	51	0.0	-50.48	399.22	9.02	-41.46
CSC1=CC=C(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)O1	REAL300004388386	1	41	0.0	-44.67	344.05	6.96	-37.71
CC(C)(CCCC1=CC=CC=C1)C(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004388387	1	58	0.0	-46.55	430.58	11.16	-35.39
CC(C(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1)C1=CC=CC=C1F	REAL300004388388	1	46	0.0	-42.09	362.22	8.79	-33.30
O=C([O-])C1=CC=C(N2CCN(C(=O)C3=CC=CC=C3C3=CC=CC=C3)CC2)[NH+]=C1	REAL300004388389	1	50	0.0	-47.18	397.21	11.09	-36.09
O=C([O-])C1=CC=C(N2CCN(C(=O)CCCC3CCCCC3)CC2)[NH+]=C1	REAL300004388390	1	55	0.0	-45.71	407.66	10.18	-35.53
CC1=CC=CC(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)=C1[N+](=O)[O-]	REAL300004388391	1	45	0.0	-55.43	368.36	9.04	-46.39
O=C([O-])C1=CC=C(N2CCN(C(=O)C3=CC=C(OC(F)F)C=C3)CC2)[NH+]=C1	REAL300004388392	1	44	0.0	-47.02	356.66	6.94	-40.08
CC1=C(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C(C2=CC=CC=C2)=NO1	REAL300004388393	1	49	0.0	-46.41	399.99	9.38	-37.03
COC1=CC=C(Cl)C=C1C(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004388394	1	44	0.0	-45.93	365.48	7.76	-38.17
O=C([O-])C1=CC=C(N2CCN(C(=O)C3=CC4=C(CCCC4)S3)CC2)[NH+]=C1	REAL300004388395	1	47	0.0	-45.30	372.00	9.01	-36.29
O=C([O-])C1=CC=C(N2CCN(C(=O)C3=CC4=C(CCC4)S3)CC2)[NH+]=C1	REAL300004388396	1	44	0.0	-45.65	354.19	8.36	-37.29
O=C([O-])C1=CC=C(N2CCN(C(=O)C3=C(C4CC4)C=CS3)CC2)[NH+]=C1	REAL300004388397	1	44	0.0	-44.83	356.96	8.51	-36.32
O=C([O-])C1=CC=C(N2CCN(C(=O)C3=C(C4=CC=CC=C4)C=CS3)CC2)[NH+]=C1	REAL300004388398	1	47	0.0	-44.81	385.33	10.19	-34.62
COC1=CC=C2OC(C(=O)N3CCN(C4=CC=C(C(=O)[O-])C=[NH+]4)CC3)=C(C)C2=C1	REAL300004388399	1	50	0.0	-45.71	394.98	8.17	-37.54
CC1=CC=C(C=CC(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C=C1	REAL300004388400	1	47	0.0	-46.84	374.17	9.59	-37.25
CC1=C(S(N)(=O)=O)C=C(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)O1	REAL300004388401	1	45	0.0	-53.92	375.58	1.62	-52.30
O=C([O-])C1=CC=C(N2CCN(C(=O)C3CC3C3=CC=CC(F)=C3F)CC2)[NH+]=C1	REAL300004388402	1	47	0.0	-54.40	383.20	9.84	-44.56
O=C([O-])C1=CC=C(N2CCN(C(=O)C3=CC4=CC=CC(F)=C4O3)CC2)[NH+]=C1	REAL300004388403	1	43	0.0	-43.98	354.00	8.31	-35.67
O=C([O-])C1=CC=C(N2CCN(C(=O)CSC3=CC=C(Cl)C=C3)CC2)[NH+]=C1	REAL300004388404	1	44	0.0	-49.95	379.23	9.46	-40.49
O=C([O-])C1=CC=C(N2CCN(C(=O)C3=CC(Cl)=C(Cl)N3)CC2)[NH+]=C1	REAL300004388405	1	38	0.0	-46.74	337.00	6.64	-40.10
O=C([O-])C1=CC=C(N2CCN(C(=O)CCN3C=NC=N3)CC2)[NH+]=C1	REAL300004388406	1	42	0.0	-48.47	341.14	7.88	-40.59
CC1=CC=C(C2=NNC(C(=O)N3CCN(C4=CC=C(C(=O)[O-])C=[NH+]4)CC3)=C2)C=C1	REAL300004388407	1	50	0.0	-48.00	399.18	8.72	-39.28
O=C([O-])C1=CC=C(N2CCN(C(=O)C3=CC=C(CN4C=CC=N4)C=C3)CC2)[NH+]=C1	REAL300004388408	1	50	0.0	-49.55	403.40	9.07	-40.48
CN1C(=O)CC(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C2=CC=CC=C21	REAL300004388409	1	51	0.0	-54.41	395.85	8.47	-45.94
O=C([O-])C1=CC=C(N2CCN(C(=O)C3CC4=CC=CC=C4S3)CC2)[NH+]=C1	REAL300004388410	1	45	0.0	-46.51	366.26	9.44	-37.07
O=C([O-])C1=CC=C(N2CCN(C(=O)C=CC3=CC=CC4=CC=CC=C34)CC2)[NH+]=C1	REAL300004388411	1	50	0.0	-49.04	396.07	11.09	-37.95
O=C([O-])C1=CC=C(N2CCN(C(=O)C3CC(=O)NC4=CC(F)=CC=C43)CC2)[NH+]=C1	REAL300004388412	1	48	0.0	-55.15	386.58	6.86	-48.29
CS(=O)(=O)N1CCC(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)CC1	REAL300004388413	1	51	0.0	-53.36	399.67	4.28	-49.08
O=C([O-])C1=CC=C(N2CCN(C(=O)C3=CC=C(SC(F)F)C=C3)CC2)[NH+]=C1	REAL300004388414	1	44	0.0	-46.10	367.15	8.58	-37.52
O=C([O-])C1=CC=C(N2CCN(C(=O)CCNC3=CC=CC=C3[N+](=O)[O-])CC2)[NH+]=C1	REAL300004388415	1	50	0.0	-49.67	404.49	8.30	-41.37
CC1=NN2C(=C1)N=CC(C(=O)N1CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC1)=C2C	REAL300004388416	1	48	0.0	-49.90	378.68	7.38	-42.52
CCC=C(C)C(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004388417	1	43	0.0	-46.32	326.51	7.06	-39.26
COC1=CC=C(F)C=C1C(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004388418	1	44	0.0	-46.32	355.16	7.32	-39.00
O=C([O-])C1=CC=C(N2CCN(C(=O)CC3=CN(C4=CC=CC=C4)N=C3)CC2)[NH+]=C1	REAL300004388419	1	50	0.0	-53.79	402.84	9.66	-44.13
O=C([O-])C1=CC=C(N2CCN(C(=O)C3=CN(CC4=CC=CC=C4)N=N3)CC2)[NH+]=C1	REAL300004388420	1	49	0.0	-44.75	398.58	8.17	-36.58
C=CCOC1=CC=CC=C1C(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004388421	1	48	0.0	-47.45	383.30	8.59	-38.86
O=C([O-])C1=CC=C(N2CCN(C(=O)C3=NNC4=CC=C([N+](=O)[O-])C=C43)CC2)[NH+]=C1	REAL300004388422	1	45	0.0	-52.18	373.48	7.36	-44.82
O=C([O-])C1=CC=C(N2CCN(C(=O)C3=CN=C(C4=CC=CC=C4)S3)CC2)[NH+]=C1	REAL300004388423	1	46	0.0	-48.56	382.86	8.27	-40.29
CC1=C(C)C2=CC=CC(C(=O)N3CCN(C4=CC=C(C(=O)[O-])C=[NH+]4)CC3)=C2N1	REAL300004388425	1	50	0.0	-46.65	393.59	8.69	-37.96
O=C([O-])C1=CC=C(N2CCN(C(=O)C3CCCC(C(F)(F)F)C3)CC2)[NH+]=C1	REAL300004388426	1	49	0.0	-47.54	372.30	8.52	-39.02
O=C([O-])C1=CC=C(N2CCN(C(=O)COC3CCCCC3)CC2)[NH+]=C1	REAL300004388427	1	50	0.0	-49.15	380.44	8.47	-40.68
COCCCC(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004388428	1	43	0.0	-48.92	339.13	5.29	-43.63
CCOC(C)C(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004388429	1	43	0.0	-49.25	334.51	6.25	-43.00
CCOCCCC(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004388430	1	46	0.0	-48.83	360.99	6.26	-42.57
O=C([O-])C1=CC=C(N2CCN(C(=O)COCCOC3=CC=CC=C3)CC2)[NH+]=C1	REAL300004388431	1	51	0.0	-53.56	408.38	8.59	-44.97
CC(C)OCCC(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004388432	1	46	0.0	-45.45	359.76	6.24	-39.21
O=C([O-])C1=CC=C(N2CCN(C(=O)CCOCC3CCCO3)CC2)[NH+]=C1	REAL300004388433	1	51	0.0	-47.07	396.60	5.98	-41.09
COC1=CC=CC(COCC(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)=C1	REAL300004388434	1	51	0.0	-53.02	407.95	8.14	-44.88
COC1=CC=CC(COC(C)C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)=C1	REAL300004388435	1	54	0.0	-53.19	423.30	8.57	-44.62
CCOC1=CC=C(CCC(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C=C1	REAL300004388436	1	53	0.0	-47.14	416.73	9.47	-37.67
CC(CC1CCCCC1)C(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004388437	1	55	0.0	-45.75	400.58	9.72	-36.03
CCC(CC1CCCCC1)C(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004388438	1	58	0.0	-45.74	415.53	10.21	-35.53
CCCC(CC1CCCCC1)C(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004388439	1	61	0.0	-45.64	437.03	10.97	-34.67
CC(CC1CCCC1)C(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004388440	1	52	0.0	-45.43	383.46	9.19	-36.24
CCC(CC1CCCC1)C(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004388441	1	55	0.0	-45.29	396.63	9.64	-35.65
CCCC(CC1CCCC1)C(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004388442	1	58	0.0	-45.16	418.14	10.40	-34.76
CC1=NN(C)C=C1CCC(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004388443	1	49	0.0	-49.59	388.94	7.59	-42.00
O=C([O-])C1=CC=C(N2CCN(C(=O)C3(C4=CC=CC(F)=C4)CC3)CC2)[NH+]=C1	REAL300004388444	1	47	0.0	-47.39	375.24	9.56	-37.83
CC1=CC=CC=C1C(C)CC(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004388445	1	52	0.0	-45.46	396.26	10.22	-35.24
O=C([O-])C1=CC=C(N2CCN(C(=O)CCC3CCOCC3)CC2)[NH+]=C1	REAL300004388446	1	50	0.0	-48.28	377.30	7.03	-41.25
COC1=C(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)SC(C)=C1	REAL300004388447	1	44	0.0	-48.08	360.24	6.79	-41.29
CC(C)C1=NOC(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)=C1	REAL300004388448	1	45	0.0	-43.80	357.67	6.92	-36.88
CC1=CC(OC(F)F)=C(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)S1	REAL300004388449	1	44	0.0	-49.06	370.01	7.04	-42.02
CCN1C=C(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C=N1	REAL300004388450	1	43	0.0	-46.73	343.89	6.05	-40.68
CC1=C2NC=C(CC(=O)N3CCN(C4=CC=C(C(=O)[O-])C=[NH+]4)CC3)C2=CC=C1	REAL300004388451	1	50	0.0	-50.43	397.12	9.15	-41.28
CC(C)CCCCCC(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004388452	1	54	0.0	-45.70	409.02	9.85	-35.85
CCCCCC(C)CC(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004388453	1	54	0.0	-45.09	404.91	9.80	-35.29
CC1=NC=C(Cl)C(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)=N1	REAL300004388454	1	41	0.0	-44.23	345.92	6.59	-37.64
O=C([O-])C1=CC=C(N2CCN(C(=O)C3SCCC4=CC=CC=C43)CC2)[NH+]=C1	REAL300004388455	1	48	0.0	-46.15	380.19	9.68	-36.47
CC1=CC(C)=C(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)O1	REAL300004388456	1	43	0.0	-44.11	340.47	7.29	-36.82
CCCCC(CC)CC(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004388457	1	54	0.0	-44.95	401.44	9.64	-35.31
CN1C(=O)NC=C(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C1=O	REAL300004388458	1	43	0.0	-48.87	344.47	3.88	-44.99
O=C([O-])C1=CC=C(N2CCN(C(=O)C3=C(C4CCCO4)OC=N3)CC2)[NH+]=C1	REAL300004388459	1	47	0.0	-45.39	369.79	4.44	-40.95
CC1=C2C=C(C(=O)N3CCN(C4=CC=C(C(=O)[O-])C=[NH+]4)CC3)NC2=CC(F)=C1	REAL300004388460	1	47	0.0	-47.09	377.10	8.57	-38.52
CC1=CC=C2NC(C(=O)N3CCN(C4=CC=C(C(=O)[O-])C=[NH+]4)CC3)=CC2=C1C	REAL300004388461	1	50	0.0	-47.36	388.27	9.07	-38.29
CSC=CC(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004388462	1	38	0.0	-44.62	318.45	6.34	-38.28
CCC1(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)CCC1	REAL300004388463	1	46	0.0	-45.39	341.45	7.60	-37.79
O=C([O-])C1=CC=C(N2CCN(C(=O)C3=CC=CC=C3OC3CCC3)CC2)[NH+]=C1	REAL300004388464	1	51	0.0	-48.52	393.82	9.93	-38.59
CC(CC(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1)C1=CC=CC(F)=C1	REAL300004388465	1	49	0.0	-47.99	385.22	9.73	-38.26
O=C([O-])C1=CC=C(N2CCN(C(=O)C3CC3C3=C(F)C=CC=C3F)CC2)[NH+]=C1	REAL300004388466	1	47	0.0	-47.38	379.47	9.74	-37.64
CC(CCC1=CC=CC=C1F)C(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004388467	1	52	0.0	-48.06	407.55	10.36	-37.70
CCC1=NC(C)=NC=C1C(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004388468	1	47	0.0	-45.82	370.67	6.66	-39.16
CC(C)C1=CC=C2C=C(C(=O)N3CCN(C4=CC=C(C(=O)[O-])C=[NH+]4)CC3)NC2=C1	REAL300004388469	1	53	0.0	-46.75	409.97	9.78	-36.97
O=C([O-])C1=CC=C(N2CCN(C(=O)CC3=CC4=CC=CC=C4NC3=O)CC2)[NH+]=C1	REAL300004388470	1	49	0.0	-54.16	394.32	7.51	-46.65
CC(C)S(=O)(=O)CC(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004388471	1	45	0.0	-62.98	364.19	3.99	-58.99
CC(CC(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1)C1CC1	REAL300004388472	1	46	0.0	-45.35	352.04	8.29	-37.06
CC(=CC(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1)C1=CC=CC=C1Cl	REAL300004388473	1	47	0.0	-44.24	387.97	10.17	-34.07
O=C([O-])C1=CC=C(N2CCN(C(=O)C3=CC=C(N4C=CC=N4)C(F)=C3)CC2)[NH+]=C1	REAL300004388474	1	47	0.0	-48.63	379.16	8.54	-40.09
CSCC(C)C(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004388475	1	43	0.0	-44.70	346.16	7.14	-37.56
CC1CCCCC1OCC(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004388476	1	53	0.0	-48.77	398.16	9.22	-39.55
CC1=NC=C(C=CC(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)S1	REAL300004388477	1	43	0.0	-47.30	360.08	6.91	-40.39
CC1=C(Cl)C=CC=C1OCC(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004388478	1	47	0.0	-52.64	387.04	9.52	-43.12
CC1=C(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)SC2=CC=C(F)C=C12	REAL300004388479	1	46	0.0	-45.31	380.47	9.47	-35.84
CC1=CC=CC(C2(C(=O)N3CCN(C4=CC=C(C(=O)[O-])C=[NH+]4)CC3)CC2)=C1	REAL300004388480	1	50	0.0	-44.07	390.10	10.16	-33.91
O=C([O-])C1=CC=C(N2CCN(C(=O)C3=NN(C4=CC=CC(F)=C4)C=C3)CC2)[NH+]=C1	REAL300004388481	1	47	0.0	-45.74	383.95	9.25	-36.49
O=C([O-])C1=CC=C(N2CCN(C(=O)CN3C=CC4=CC=C(Cl)C=C43)CC2)[NH+]=C1	REAL300004388482	1	47	0.0	-52.45	393.86	10.37	-42.08
CCOC(CC)C(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004388483	1	46	0.0	-49.22	349.48	6.87	-42.35
O=C([O-])C1=CC=C(N2CCN(C(=O)CC(C3CC3)C3CC3)CC2)[NH+]=C1	REAL300004388484	1	50	0.0	-44.14	383.64	9.95	-34.19
CC1=C(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)OC2=C(C)C=CC(C)=C12	REAL300004388485	1	52	0.0	-44.16	402.64	10.03	-34.13
CC1=C2OC(C(=O)N3CCN(C4=CC=C(C(=O)[O-])C=[NH+]4)CC3)=CC2=CC=C1	REAL300004388486	1	46	0.0	-44.52	368.79	8.71	-35.81
CC1=C(C)C=C2C(CC(=O)N3CCN(C4=CC=C(C(=O)[O-])C=[NH+]4)CC3)=COC2=C1	REAL300004388487	1	52	0.0	-51.97	410.21	10.01	-41.96
CCC(C)C(C(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1)C1=CC=CC=C1	REAL300004388488	1	55	0.0	-45.78	415.33	10.57	-35.21
CC1=CC=C2C(CC(=O)N3CCN(C4=CC=C(C(=O)[O-])C=[NH+]4)CC3)=COC2=C1C	REAL300004388489	1	52	0.0	-51.96	410.22	10.01	-41.95
O=C([O-])C1=CC=C(N2CCN(C(=O)C3=CC4=C(CCCCCC4)S3)CC2)[NH+]=C1	REAL300004388490	1	53	0.0	-44.27	398.49	9.91	-34.36
CCCC1=C(CC)C=C(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)S1	REAL300004388491	1	52	0.0	-44.33	412.21	10.00	-34.33
CC1=C(C)C2=CC(C(=O)N3CCN(C4=CC=C(C(=O)[O-])C=[NH+]4)CC3)=CC=C2N1	REAL300004388492	1	50	0.0	-46.38	392.36	8.63	-37.75
CC1=NOC(C)=C1CSCC(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004388493	1	49	0.0	-54.54	405.68	8.61	-45.93
CC1=CC=CC(CSCC(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)=C1	REAL300004388494	1	50	0.0	-49.97	409.80	10.51	-39.46
O=C([O-])C1=CC=C(N2CCN(C(=O)C3=NNC(=O)C4=CC=CC=C43)CC2)[NH+]=C1	REAL300004388495	1	45	0.0	-46.88	360.04	5.79	-41.09
O=C([O-])C1=CC=C(N2CCN(C(=O)C3=CC=CC=C3[N+](=O)[O-])CC2)[NH+]=C1	REAL300004388496	1	42	0.0	-54.56	344.80	8.92	-45.64
O=C([O-])C1=CC=C(N2CCN(C(=O)C3=CC4=C(F)C=CC=C4S3)CC2)[NH+]=C1	REAL300004388497	1	43	0.0	-47.35	362.89	8.88	-38.47
CC(C)SC1=CC=CC=C1C(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004388498	1	50	0.0	-46.44	395.97	9.79	-36.65
CC1=CC(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)=C(C)N1C(C)C	REAL300004388499	1	53	0.0	-44.60	395.74	9.21	-35.39
O=C([O-])C1=CC=C(N2CCN(C(=O)CCC3=CC=CO3)CC2)[NH+]=C1	REAL300004388500	1	43	0.0	-46.69	346.15	7.39	-39.30
CC1=CC=C(C=CC(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C=C1Cl	REAL300004388501	1	47	0.0	-45.74	388.21	10.02	-35.72
O=C([O-])C1=CC=C(N2CCN(C(=O)C3=CC=CC=C3SC(F)F)CC2)[NH+]=C1	REAL300004388502	1	44	0.0	-47.64	368.54	8.69	-38.95
O=C([O-])C1=CC=C(N2CCN(C(=O)C3=NN(C4=CC=CC=C4)N=C3)CC2)[NH+]=C1	REAL300004388503	1	46	0.0	-45.54	375.42	7.66	-37.88
CC(C)(OC1=CC=C(F)C=C1)C(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004388504	1	50	0.0	-45.02	382.59	8.20	-36.82
COC1=CC=CC(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)=C1	REAL300004388505	1	44	0.0	-48.69	347.02	6.65	-42.04
O=C([O-])C1=CC=C(N2CCN(C(=O)C3=CC=C4OCOC4=C3)CC2)[NH+]=C1	REAL300004388506	1	43	0.0	-46.07	345.66	6.10	-39.97
CCCCCOC1=CC=C(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C=C1	REAL300004388507	1	56	0.0	-46.60	433.27	9.95	-36.65
O=C([O-])C1=CC=C(N2CCN(C(=O)C3=CC=C([N+](=O)[O-])C=C3Cl)CC2)[NH+]=C1	REAL300004388508	1	42	0.0	-50.67	363.82	8.61	-42.06
O=C([O-])C1=CC=C(N2CCN(C(=O)CC3CCCC3)CC2)[NH+]=C1	REAL300004388509	1	46	0.0	-45.62	347.21	8.09	-37.53
O=C([O-])C1=CC=C(N2CCN(C(=O)CC3=CC=C(Cl)C(Cl)=C3)CC2)[NH+]=C1	REAL300004388510	1	43	0.0	-50.39	375.92	9.42	-40.97
CC1=CC=C(C)C(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)=C1	REAL300004388511	1	46	0.0	-44.57	359.46	8.69	-35.88
CC1=CC(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)=CC(C)=C1	REAL300004388512	1	46	0.0	-45.32	362.45	8.76	-36.56
O=C([O-])C1=CC=C(N2CCN(C(=O)C3=CC=C(C4=CC=CC=C4)C=C3)CC2)[NH+]=C1	REAL300004388513	1	50	0.0	-47.02	391.59	10.76	-36.26
O=C([O-])C1=CC=C(N2CCN(C(=O)CC3=CC=C(Cl)C=C3)CC2)[NH+]=C1	REAL300004388514	1	43	0.0	-49.04	360.74	8.98	-40.06
O=C([O-])C1=CC=C(N2CCN(C(=O)CCC3CCCC3)CC2)[NH+]=C1	REAL300004388515	1	49	0.0	-46.00	369.70	8.85	-37.15
O=C([O-])C1=CC=C(N2CCN(C(=O)CC3=CC=C(F)C=C3)CC2)[NH+]=C1	REAL300004388516	1	43	0.0	-49.98	350.42	8.52	-41.46
CC1=CC(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)=CC=C1[N+](=O)[O-]	REAL300004388517	1	45	0.0	-50.31	362.76	8.58	-41.73
O=C([O-])C1=CC=C(N2CCN(C(=O)C3=CC=CS3)CC2)[NH+]=C1	REAL300004388518	1	37	0.0	-45.60	308.29	6.34	-39.26
CC(C)(C)CC(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004388519	1	45	0.0	-44.40	337.15	7.33	-37.07
O=C([O-])C1=CC=C(N2CCN(C(=O)CC3=CC=C(Cl)C=C3Cl)CC2)[NH+]=C1	REAL300004388520	1	43	0.0	-48.30	374.63	9.37	-38.93
CC1=CC=CC(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)=C1C	REAL300004388521	1	46	0.0	-44.59	356.17	8.68	-35.91
COC1=CC=C(CC(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C=C1OC	REAL300004388522	1	51	0.0	-53.07	402.76	7.65	-45.42
CSC1=CC=C(Cl)C(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)=C1	REAL300004388523	1	44	0.0	-44.98	374.76	9.11	-35.87
O=C([O-])C1=CC=C(N2CCN(C(=O)CC3=C(Cl)C=CC=C3Cl)CC2)[NH+]=C1	REAL300004388524	1	43	0.0	-45.69	372.08	9.28	-36.41
CCC1=CC=C(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C=C1	REAL300004388525	1	46	0.0	-45.43	361.73	8.84	-36.59
CCCCC(CC)C(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004388526	1	51	0.0	-45.68	378.04	8.59	-37.09
COCCOCC(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004388527	1	44	0.0	-51.78	352.16	5.05	-46.73
O=C([O-])C1=CC=C(N2CCN(C(=O)C=CC3=CC=CC(Cl)=C3)CC2)[NH+]=C1	REAL300004388528	1	44	0.0	-48.67	369.51	9.43	-39.24
COC1=CC=CC(C=CC(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)=C1	REAL300004388529	1	48	0.0	-49.34	382.31	8.24	-41.10
O=C([O-])C1=CC=C(N2CCN(C(=O)C=CC3=CC=CC=C3[N+](=O)[O-])CC2)[NH+]=C1	REAL300004388530	1	46	0.0	-58.45	378.21	9.48	-48.97
CCC(CC)C(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004388531	1	45	0.0	-45.60	335.21	7.02	-38.58
CC1=CC=C(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C(C)=C1	REAL300004388532	1	46	0.0	-44.46	359.67	8.77	-35.69
O=C([O-])C1=CC=C(N2CCN(C(=O)CC3=CC=CC=C3F)CC2)[NH+]=C1	REAL300004388533	1	43	0.0	-48.20	349.44	8.49	-39.71
O=C([O-])C1=CC=C(N2CCN(C(=O)C3(C4=CC=CC=C4F)CCCC3)CC2)[NH+]=C1	REAL300004388534	1	53	0.0	-44.65	389.52	10.52	-34.13
O=C([O-])C1=CC=C(N2CCN(C(=O)C3(C4=CC=CC(F)=C4)CCCC3)CC2)[NH+]=C1	REAL300004388535	1	53	0.0	-44.75	396.60	10.69	-34.06
O=C([O-])C1=CC=C(N2CCN(C(=O)C3=CC=C(OC(F)(F)F)C=C3)CC2)[NH+]=C1	REAL300004388536	1	44	0.0	-45.54	363.40	7.16	-38.38
O=C([O-])C1=CC=C(N2CCN(C(=O)COC3=CC4=CC=CC=C4C=C3)CC2)[NH+]=C1	REAL300004388537	1	50	0.0	-53.86	398.91	10.62	-43.24
O=C([O-])C1=CC=C(N2CCN(C(=O)CCSC3=CC=CC=C3)CC2)[NH+]=C1	REAL300004388538	1	47	0.0	-46.91	384.17	9.70	-37.21
CCC1=CC=CC=C1OCC(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004388539	1	50	0.0	-50.70	394.61	9.85	-40.85
O=C([O-])C1=CC=C(N2CCN(C(=O)C3=CC=C([N+](=O)[O-])S3)CC2)[NH+]=C1	REAL300004388540	1	39	0.0	-48.73	338.22	7.18	-41.55
O=C([O-])C1=CC=C(N2CCN(C(=O)C3COC4=CC=CC=C4O3)CC2)[NH+]=C1	REAL300004388541	1	46	0.0	-51.19	363.47	7.71	-43.48
CC1=CC(C)=NC2=NC(C(=O)N3CCN(C4=CC=C(C(=O)[O-])C=[NH+]4)CC3)=NN21	REAL300004388542	1	47	0.0	-50.77	380.51	9.61	-41.16
COC1=CC(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)=CC=C1C	REAL300004388543	1	47	0.0	-47.26	368.41	7.45	-39.81
COC1=CC(CCC(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)=CC(OC)=C1	REAL300004388544	1	54	0.0	-47.90	424.38	7.85	-40.05
O=C([O-])C1=CC=C(N2CCN(C(=O)C3=CC(Cl)=CC=C3F)CC2)[NH+]=C1	REAL300004388545	1	40	0.0	-46.16	342.66	8.19	-37.97
CC1=NC(C2=CNC(C(=O)N3CCN(C4=CC=C(C(=O)[O-])C=[NH+]4)CC3)=C2)=CS1	REAL300004388546	1	47	0.0	-54.57	390.47	7.17	-47.40
O=C([O-])C1=CC=C(N2CCN(C(=O)C3(C4=CC=CC=C4)CCC3)CC2)[NH+]=C1	REAL300004388547	1	50	0.0	-45.67	379.04	9.60	-36.07
CC1=C(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)N=C(C2=CC=CC=C2)O1	REAL300004388548	1	49	0.0	-42.96	394.63	7.96	-35.00
CC(C)(C)SCC(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004388549	1	46	0.0	-48.27	363.36	7.92	-40.35
CS(=O)(=O)C1=CC=C(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C=C1	REAL300004388550	1	46	0.0	-55.72	380.27	4.97	-50.75
CC1CCC2=C(C=C(C(=O)N3CCN(C4=CC=C(C(=O)[O-])C=[NH+]4)CC3)S2)C1	REAL300004388551	1	50	0.0	-45.28	392.79	9.60	-35.68
O=C([O-])C1=CC=C(N2CCN(C(=O)C3=CC=C(CN4C=CC=N4)O3)CC2)[NH+]=C1	REAL300004388552	1	47	0.0	-48.91	384.64	7.50	-41.41
O=C([O-])C1=CC=C(N2CCN(C(=O)CC3CCOC3)CC2)[NH+]=C1	REAL300004388553	1	44	0.0	-47.39	338.17	5.51	-41.88
O=C([O-])C1=CC=C(N2CCN(C(=O)CC3=CCCCC3)CC2)[NH+]=C1	REAL300004388554	1	47	0.0	-45.93	359.86	8.68	-37.25
O=C([O-])C1=CC=C(N2CCN(C(=O)C3CCCN(C4=NC=CC=N4)C3)CC2)[NH+]=C1	REAL300004388555	1	53	0.0	-48.17	407.09	8.39	-39.78
O=C([O-])C1=CC=C(N2CCN(C(=O)CNC(=O)C3CC3)CC2)[NH+]=C1	REAL300004388556	1	44	0.0	-47.28	353.45	4.66	-42.62
CC(C)CC(=O)NC(C(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1)C(C)C	REAL300004388557	1	58	0.0	-45.16	425.92	6.99	-38.17
CCC(=O)NCC(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004388558	1	43	0.0	-47.35	342.93	3.89	-43.46
CC(C)C1=CC=CC(OCC(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)=C1	REAL300004388559	1	53	0.0	-51.36	413.10	10.26	-41.10
CC(C)C1=CC(OC(C)C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)=CC=C1	REAL300004388560	1	56	0.0	-50.55	427.07	10.61	-39.94
CC(OC1=CC=CC(F)=C1)C(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004388561	1	47	0.0	-49.56	373.27	8.75	-40.81
CC(NC(=O)C1CCCC1)C(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004388562	1	53	0.0	-46.25	404.46	6.41	-39.84
NC(=O)NCC1=CC=C(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C=C1	REAL300004388563	1	49	0.0	-53.14	393.97	3.63	-49.51
O=C([O-])C1=CC=C(N2CCN(C(=O)CCC3=CC=CS3)CC2)[NH+]=C1	REAL300004388564	1	43	0.0	-45.54	355.61	8.33	-37.21
CC1=C(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)NC2=C1C(=O)CCC2	REAL300004388565	1	50	0.0	-51.43	393.74	7.45	-43.98
O=C([O-])C1=CC=C(N2CCN(C(=O)C3=CC=C(C4CCCCC4)C=C3)CC2)[NH+]=C1	REAL300004388566	1	56	0.0	-45.14	420.64	11.21	-33.93
CSC1=CC=C(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C=C1	REAL300004388567	1	44	0.0	-47.02	357.56	8.35	-38.67
COC1=CC=C(C(C)=O)C=C1CC(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004388568	1	52	0.0	-51.60	412.57	8.20	-43.40
O=C([O-])C1=CC=C(N2CCN(C(=O)CC3=CC=C4CCCCC4=C3)CC2)[NH+]=C1	REAL300004388569	1	53	0.0	-47.85	406.67	10.93	-36.92
CC1=CC=C(SCCC(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C=C1C	REAL300004388570	1	53	0.0	-46.96	422.59	10.93	-36.03
COCC1=CC=C(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C=C1	REAL300004388571	1	47	0.0	-46.28	373.91	7.15	-39.13
O=C([O-])C1=CC=C(N2CCN(C(=O)COCC3=CC=CC=C3)CC2)[NH+]=C1	REAL300004388572	1	47	0.0	-51.24	378.45	8.84	-42.40
O=C([O-])C1=CC=C(N2CCN(C(=O)C3=CC4=CC(F)=CC=C4S3)CC2)[NH+]=C1	REAL300004388573	1	43	0.0	-46.49	361.87	8.81	-37.68
O=C([O-])C1=CC=C(N2CCN(C(=O)C3=CC=C(C4=CC=CC=C4F)O3)CC2)[NH+]=C1	REAL300004388574	1	47	0.0	-44.59	388.34	9.55	-35.04
O=C([O-])C1=CC=C(N2CCN(C(=O)C3=CSC(C4CC4)=N3)CC2)[NH+]=C1	REAL300004388575	1	43	0.0	-42.38	355.49	7.48	-34.90
O=C([O-])C1=CC=C(N2CCN(C(=O)C3=CC=C(C4=CC=CC=C4)N3)CC2)[NH+]=C1	REAL300004388576	1	48	0.0	-47.48	381.22	9.29	-38.19
O=C([O-])C1=CC=C(N2CCN(C(=O)C3=CN(C4=CC=CC=C4F)N=C3)CC2)[NH+]=C1	REAL300004388577	1	47	0.0	-50.20	381.51	8.68	-41.52
CC(C)C1=NC=C(Cl)C(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)=N1	REAL300004388578	1	47	0.0	-43.58	387.43	7.80	-35.78
COCCCCC(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004388579	1	46	0.0	-46.77	360.63	6.07	-40.70
CC(=O)C1=CC=CC(OC(C)C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)=C1	REAL300004388580	1	52	0.0	-60.44	408.65	9.14	-51.30
O=C([O-])C1=CC=C(N2CCN(C(=O)C3COC4=CC=CC=C43)CC2)[NH+]=C1	REAL300004388581	1	45	0.0	-50.56	353.75	7.43	-43.13
O=C([O-])C1=CC=C(N2CCN(C(=O)C3=COC4=CC=CC=C34)CC2)[NH+]=C1	REAL300004388582	1	43	0.0	-49.77	347.81	7.91	-41.86
O=C([O-])C1=CC=C(N2CCN(C(=O)CCCNC(=O)C3=CC=CC=C3)CC2)[NH+]=C1	REAL300004388583	1	53	0.0	-51.65	421.96	7.68	-43.97
CCC1=CC=C(CCC(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C=C1	REAL300004388584	1	52	0.0	-45.54	408.26	10.68	-34.86
CC(C)(C)C(=O)NCC(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004388585	1	49	0.0	-46.76	381.36	5.13	-41.63
O=C([O-])C1=CC=C(N2CCN(C(=O)C3=CC(Cl)=C4OCOC4=C3)CC2)[NH+]=C1	REAL300004388586	1	43	0.0	-47.26	361.61	6.58	-40.68
CCCCC1=CC=C(CC(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C=C1	REAL300004388587	1	55	0.0	-47.43	429.90	11.47	-35.96
O=C([O-])C1=CC=C(N2CCN(C(=O)C3=CC4=CC=CC=C4C(=O)N3)CC2)[NH+]=C1	REAL300004388588	1	46	0.0	-50.67	375.65	6.63	-44.04
CS(=O)C1=CC=C(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C=C1	REAL300004388589	1	45	0.0	-60.35	371.81	6.03	-54.32
CC1=C(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)OC2=CC=C(F)C=C12	REAL300004388590	1	46	0.0	-44.80	371.93	8.95	-35.85
CC1=C(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)OC2=C(F)C=CC=C12	REAL300004388591	1	46	0.0	-43.83	372.17	8.93	-34.90
O=C([O-])C1=CC=C(N2CCN(C(=O)CCC3=CSC=C3)CC2)[NH+]=C1	REAL300004388592	1	43	0.0	-45.59	355.36	8.17	-37.42
O=C([O-])C1=CC=C(N2CCN(C(=O)C3CCOCC3)CC2)[NH+]=C1	REAL300004388593	1	44	0.0	-48.15	335.99	5.48	-42.67
O=C([O-])C1=CC=C(N2CCN(C(=O)C3C4CC5CC(C4)CC3C5)CC2)[NH+]=C1	REAL300004388594	1	54	0.0	-45.45	376.07	9.31	-36.14
O=C([O-])C1=CC=C(N2CCN(C(=O)C3=CC=C4NC(=O)COC4=C3)CC2)[NH+]=C1	REAL300004388595	1	46	0.0	-49.93	370.34	4.68	-45.25
O=C([O-])C1=CC=C(N2CCN(C(=O)CSC3=CC=C4CCCC4=C3)CC2)[NH+]=C1	REAL300004388596	1	51	0.0	-49.99	408.04	10.85	-39.14
CC1=CC(OCC(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)=NO1	REAL300004388597	1	43	0.0	-49.42	352.72	5.31	-44.11
CC1=CC=C(SCCC(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C=C1	REAL300004388598	1	50	0.0	-46.83	405.57	10.38	-36.45
CC1=CC(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)=C(C)O1	REAL300004388599	1	43	0.0	-45.32	344.37	7.14	-38.18
CCCCOC1=CC=C(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C=C1	REAL300004388600	1	53	0.0	-46.68	411.76	9.16	-37.52
CCCC(C)C(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004388601	1	45	0.0	-45.77	342.48	7.36	-38.41
CC1=CC=C(C)C(OCC(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)=C1	REAL300004388602	1	50	0.0	-50.95	394.38	9.74	-41.21
CC1=CC=C(OCC(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C=C1C	REAL300004388603	1	50	0.0	-51.49	391.29	9.57	-41.92
CC1=CC=C(C(C)C)C(OCC(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)=C1	REAL300004388604	1	56	0.0	-50.61	432.92	10.99	-39.62
O=C([O-])C1=CC=C(N2CCN(C(=O)COC3=CC=CC=C3F)CC2)[NH+]=C1	REAL300004388605	1	44	0.0	-55.95	359.12	8.42	-47.53
CCC1=CC=C(OCC(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C=C1	REAL300004388606	1	50	0.0	-51.12	395.78	9.80	-41.32
CC1=CC(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)=C(C)N1C1CC1	REAL300004388607	1	51	0.0	-45.03	394.83	9.54	-35.49
COC1=CC(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)=CC2=C1OCCO2	REAL300004388608	1	50	0.0	-48.41	393.28	6.45	-41.96
CC1=C(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C=CO1	REAL300004388609	1	40	0.0	-45.36	321.07	6.29	-39.07
O=C([O-])C1=CC=C(N2CCN(C(=O)CN3C=CC(=O)NC3=O)CC2)[NH+]=C1	REAL300004388610	1	43	0.0	-60.48	352.90	4.27	-56.21
O=C([O-])C1=CC=C(N2CCN(C(=O)CC3C=CCC3)CC2)[NH+]=C1	REAL300004388611	1	44	0.0	-45.90	339.80	8.00	-37.90
CC(NC(=O)C1=COC=C1)C(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004388612	1	47	0.0	-49.39	380.07	4.80	-44.59
CC(=O)NC1=CC(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)=CC=C1C	REAL300004388613	1	50	0.0	-54.27	393.19	7.16	-47.11
CN(CC(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1)S(C)(=O)=O	REAL300004388614	1	44	0.0	-59.33	361.71	2.86	-56.47
O=C([O-])C1=CC=C(N2CCN(C(=O)CCCNC(=O)C3CC3)CC2)[NH+]=C1	REAL300004388615	1	50	0.0	-50.51	397.09	6.15	-44.36
CCSCC1=CC=C(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C=C1	REAL300004388616	1	50	0.0	-45.86	406.44	10.19	-35.67
COC1=CC=CC2=C1OCC(C(=O)N1CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC1)=C2	REAL300004388617	1	50	0.0	-50.67	399.27	7.93	-42.74
CC(C)(C)CC(=O)NCC(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004388618	1	52	0.0	-46.03	396.12	5.77	-40.26
O=C([O-])C1=CC=C(N2CCN(C(=O)CN3C=CC4=CC=CC=C43)CC2)[NH+]=C1	REAL300004388619	1	47	0.0	-53.04	377.13	9.86	-43.18
O=C([O-])C1=CC=C(N2CCN(C(=O)CCCOC3=CC=CC(F)=C3)CC2)[NH+]=C1	REAL300004388620	1	50	0.0	-52.56	401.76	8.90	-43.66
COCCOC1=CC=CC=C1C(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004388621	1	51	0.0	-49.90	404.02	7.35	-42.55
COCCOC1=CC=CC(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)=C1	REAL300004388622	1	51	0.0	-50.92	402.50	6.85	-44.07
CCCC(=O)N1CCCC1C(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004388623	1	53	0.0	-53.18	406.70	7.69	-45.49
CCCC(=O)N1CCCC(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C1	REAL300004388624	1	56	0.0	-52.39	421.03	8.16	-44.23
CCCC(=O)N1CCCCC1C(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004388625	1	56	0.0	-51.46	416.46	9.65	-41.81
O=C([O-])C1=CC=C(N2CCN(C(=O)CN3C=C([N+](=O)[O-])C=CC3=O)CC2)[NH+]=C1	REAL300004388626	1	45	0.0	-56.56	376.36	7.64	-48.92
O=C([O-])C1=CC=C(N2CCN(C(=O)C=C(C3CC3)C3CC3)CC2)[NH+]=C1	REAL300004388627	1	48	0.0	-43.42	368.13	9.47	-33.95
CC(CC(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1)C1=CC=C(F)C=C1	REAL300004388628	1	49	0.0	-47.11	385.22	9.74	-37.37
CC(=CC(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1)C1=CC=C(F)C=C1	REAL300004388629	1	47	0.0	-45.24	379.14	9.76	-35.48
O=C([O-])C1=CC=C(N2CCN(C(=O)CCC3=CC4=CC=CC=C4C=C3)CC2)[NH+]=C1	REAL300004388630	1	52	0.0	-47.08	411.49	11.50	-35.58
CC(C)C1=C(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)SC=C1	REAL300004388631	1	46	0.0	-44.53	374.46	8.59	-35.94
CC(OCC1=CC=CC=C1)C(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004388632	1	50	0.0	-50.95	394.47	9.30	-41.65
COC1=CC=C2CC(C(=O)N3CCN(C4=CC=C(C(=O)[O-])C=[NH+]4)CC3)COC2=C1	REAL300004388633	1	52	0.0	-47.88	403.29	7.47	-40.41
O=C([O-])C1=CC=C(N2CCN(C(=O)COCCC3=CC=CC=C3)CC2)[NH+]=C1	REAL300004388634	1	50	0.0	-49.65	399.95	9.62	-40.03
COC1=CC=CC=C1C1(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)CC1	REAL300004388635	1	51	0.0	-46.36	396.87	8.85	-37.51
CC1=CC=CC=C1C1(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)CC1	REAL300004388636	1	50	0.0	-43.37	383.46	9.94	-33.43
CC1=C(CC(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)N=C(C2=CC=CO2)O1	REAL300004388637	1	49	0.0	-56.01	401.84	5.51	-50.50
COCC1=CC=CC(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)=C1	REAL300004388638	1	47	0.0	-46.72	374.68	7.14	-39.58
CN1C=C(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C2=CC=CC=C21	REAL300004388639	1	47	0.0	-50.22	374.87	9.37	-40.85
O=C([O-])C1=CC=C(N2CCN(C(=O)CC3=CC=C(OC(F)F)C=C3)CC2)[NH+]=C1	REAL300004388640	1	47	0.0	-51.80	383.24	8.01	-43.79
CC1=C(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)SC2=CC=CC(F)=C12	REAL300004388641	1	46	0.0	-46.30	377.11	9.48	-36.82
CC1=CC(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)=C(C)S1	REAL300004388642	1	43	0.0	-44.25	351.89	7.94	-36.31
O=C([O-])C1=CC=C(N2CCN(C(=O)C3=CSC(C4=CC=CC=C4)=N3)CC2)[NH+]=C1	REAL300004388643	1	46	0.0	-42.62	383.18	9.04	-33.58
O=C([O-])C1=CC=C(N2CCN(C(=O)CSC3=CC=C(F)C(F)=C3)CC2)[NH+]=C1	REAL300004388644	1	44	0.0	-53.93	375.19	9.06	-44.87
CCC1=CC=C(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)S1	REAL300004388645	1	43	0.0	-45.08	351.69	7.94	-37.14
COC1=CC=C(C)C=C1CC(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004388646	1	50	0.0	-47.82	393.71	8.47	-39.35
CC1=CC=C(CC(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C=C1	REAL300004388647	1	46	0.0	-47.90	365.42	9.14	-38.76
CCC1=C(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)SN=N1	REAL300004388648	1	41	0.0	-47.37	339.03	5.33	-42.04
COC1=CC=C(C)C=C1C=CC(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004388649	1	51	0.0	-49.32	402.52	8.95	-40.37
O=C([O-])C1=CC=C(N2CCN(C(=O)COC3=CC=C(F)C(Cl)=C3)CC2)[NH+]=C1	REAL300004388650	1	44	0.0	-54.74	375.48	8.92	-45.82
O=C([O-])C1=CC=C(N2CCN(C(=O)C3=CC4=C(CCCCC4)S3)CC2)[NH+]=C1	REAL300004388651	1	50	0.0	-45.07	389.19	9.58	-35.49
O=C([O-])C1=CC=C(N2CCN(C(=O)CCC3=CNC4=CC=CC=C34)CC2)[NH+]=C1	REAL300004388652	1	50	0.0	-47.90	397.31	9.33	-38.57
CC1=CC(C)=NC(SCC(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)=N1	REAL300004388653	1	48	0.0	-50.96	398.23	7.73	-43.23
CC1CCC2=C(C1)SC=C2C(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004388654	1	50	0.0	-44.63	391.64	9.67	-34.96
O=C([O-])C1=CC=C(N2CCN(C(=O)C3=CC=CC=C3OCC3CC3)CC2)[NH+]=C1	REAL300004388655	1	51	0.0	-47.84	401.56	9.93	-37.91
CCC1=C(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)SC=C1	REAL300004388656	1	43	0.0	-44.09	346.43	7.77	-36.32
O=C([O-])C1=CC=C(N2CCN(C(=O)CCCOC3=CC=CC=C3F)CC2)[NH+]=C1	REAL300004388657	1	50	0.0	-54.13	401.57	8.90	-45.23
CCN1C(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)=CC2=CC=CC=C21	REAL300004388658	1	50	0.0	-46.19	389.67	9.81	-36.38
CCOCCOC(C)C(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004388659	1	50	0.0	-51.31	389.99	6.48	-44.83
O=C([O-])C1=CC=C(N2CCN(C(=O)CNC(=O)NC3CCCCC3)CC2)[NH+]=C1	REAL300004388660	1	55	0.0	-47.72	421.24	5.28	-42.44
O=C([O-])C1=CC=C(N2CCN(C(=O)C3=CC=CN3CC3=CC=CS3)CC2)[NH+]=C1	REAL300004388661	1	48	0.0	-44.94	389.20	9.82	-35.12
O=C([O-])C1=CC=C(N2CCN(C(=O)CC3=C4C=CC=CC4=NN3)CC2)[NH+]=C1	REAL300004388663	1	46	0.0	-56.82	370.86	7.00	-49.82
CC1=CC=C(CCC(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)O1	REAL300004388664	1	46	0.0	-46.76	368.04	8.18	-38.58
CCCCSC(C)C(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004388665	1	49	0.0	-48.34	386.75	8.80	-39.54
CC1=C(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)N=NN1C1=CC=CC=C1	REAL300004388666	1	49	0.0	-43.70	388.84	8.18	-35.52
CC1=CC=C(CC(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)S1	REAL300004388667	1	43	0.0	-47.93	356.09	8.35	-39.58
CC(CCC1=CC=CC(F)=C1)C(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004388668	1	52	0.0	-48.18	407.92	10.41	-37.77
CC1=CC2=C(C=C1C)OC(C(=O)N1CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC1)C2	REAL300004388669	1	51	0.0	-53.26	393.75	9.70	-43.56
C=CCOCCCC(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004388670	1	47	0.0	-49.11	373.89	6.83	-42.28
CCCOC1=CC=C(CCC(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C=C1	REAL300004388671	1	56	0.0	-46.92	438.23	10.27	-36.65
CC1CCC(CCC(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)O1	REAL300004388672	1	50	0.0	-45.02	383.20	7.36	-37.66
CCC(CC)(C(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1)C1=CC=CC=C1	REAL300004388673	1	55	0.0	-47.38	395.75	9.86	-37.52
CCC1=CC=C(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C=C1[N+](=O)[O-]	REAL300004388674	1	48	0.0	-55.15	379.95	9.20	-45.95
O=C([O-])C1=CC=C(N2CCN(C(=O)CCCC3CCCC3)CC2)[NH+]=C1	REAL300004388675	1	52	0.0	-45.86	391.17	9.60	-36.26
CC(CCOC1=CC=CC=C1)C(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004388676	1	53	0.0	-50.14	410.86	9.21	-40.93
CC1=CC(F)=CC(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)=C1[N+](=O)[O-]	REAL300004388677	1	45	0.0	-51.13	375.04	9.10	-42.03
CCC(OC1=CC=CC=C1F)C(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004388678	1	50	0.0	-55.95	386.74	9.29	-46.66
CC1=C(C)C=C2OC(C(=O)N3CCN(C4=CC=C(C(=O)[O-])C=[NH+]4)CC3)=CC2=C1	REAL300004388679	1	49	0.0	-44.06	385.84	9.45	-34.61
CCOC1=C(F)C=CC=C1C(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004388680	1	47	0.0	-51.03	380.81	8.40	-42.63
CN(CC(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1)C1=CC=CC=C1[N+](=O)[O-]	REAL300004388681	1	50	0.0	-55.93	399.85	9.19	-46.74
CC(C)C1=CC(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)=NN1C	REAL300004388682	1	49	0.0	-45.23	382.18	7.55	-37.68
CC(C)CC(C)OCCC(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004388683	1	55	0.0	-44.93	419.27	8.37	-36.56
CC1=CC(C2(C(=O)N3CCN(C4=CC=C(C(=O)[O-])C=[NH+]4)CC3)CCC2)=CC(C)=C1	REAL300004388684	1	56	0.0	-44.06	421.71	11.11	-32.95
O=C([O-])C1=CC=C(N2CCN(C(=O)C3=C(C4=CC=CC=C4)OC=N3)CC2)[NH+]=C1	REAL300004388685	1	46	0.0	-48.59	379.26	6.05	-42.54
O=C([O-])C1=CC=C(N2CCN(C(=O)CN3N=CC4=CC=CC=C4C3=O)CC2)[NH+]=C1	REAL300004388686	1	48	0.0	-55.75	390.80	7.44	-48.31
O=C([O-])C1=CC=C(N2CCN(C(=O)C3(C4=CC=CC(Cl)=C4)CC3)CC2)[NH+]=C1	REAL300004388687	1	47	0.0	-46.34	385.56	10.00	-36.34
C=CCSCC(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004388688	1	41	0.0	-48.81	341.30	7.37	-41.44
CC1=C(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)N=C(C2=CC=CS2)O1	REAL300004388689	1	46	0.0	-42.45	385.66	6.89	-35.56
CC1=NN(C(C)(C)C)C(C)=C1C(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004388690	1	55	0.0	-47.51	420.09	8.21	-39.30
CC1=CC(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)=C2NN=CC2=C1	REAL300004388691	1	46	0.0	-48.98	368.11	6.76	-42.22
CC1=CC2=CNN=C2C(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)=C1	REAL300004388691	1	46	0.0	-53.50	368.19	6.85	-46.65
CC1=NOC(C)=C1C(C)C(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004388692	1	48	0.0	-52.61	368.04	7.40	-45.21
CC(C)(C)C1=NC(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)=CS1	REAL300004388693	1	48	0.0	-42.24	385.72	7.81	-34.43
O=C([O-])C1=CC=C(N2CCN(C(=O)C3=CC=CC(N4C=CC=N4)=C3)CC2)[NH+]=C1	REAL300004388694	1	47	0.0	-54.35	377.39	8.61	-45.74
O=C([O-])C1=CC=C(N2CCN(C(=O)CNC(=O)CCC3CCCC3)CC2)[NH+]=C1	REAL300004388695	1	56	0.0	-46.90	428.64	7.27	-39.63
CC1(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)CCCC2=CC=CC=C21	REAL300004388696	1	53	0.0	-48.55	386.43	9.75	-38.80
CC1=C(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)OC=C1	REAL300004388697	1	40	0.0	-44.77	318.86	6.48	-38.29
O=C([O-])C1=CC=C(N2CCN(C(=O)C3=C(C4=CC=CC=C4)C=CO3)CC2)[NH+]=C1	REAL300004388698	1	47	0.0	-46.31	375.78	9.32	-36.99
COCCN1N=C(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C=CC1=O	REAL300004388699	1	49	0.0	-47.29	394.33	5.23	-42.06
CC1=NC(CSCC(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)=CS1	REAL300004388700	1	46	0.0	-51.92	394.99	7.52	-44.40
O=C([O-])C1=CC=C(N2CCN(C(=O)CN3N=NC4=CC=CC=C4C3=O)CC2)[NH+]=C1	REAL300004388701	1	47	0.0	-53.95	385.85	6.00	-47.95
O=C([O-])C1=CC=C(N2CCN(C(=O)CCSC3=CC=CC=C3F)CC2)[NH+]=C1	REAL300004388702	1	47	0.0	-47.85	389.96	9.77	-38.08
CC1=C(C)C(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)=C(C)O1	REAL300004388703	1	46	0.0	-46.65	369.53	7.92	-38.73
O=C([O-])C1=CC=C(N2CCN(C(=O)C3=CC4=CC(Cl)=CC=C4OC3)CC2)[NH+]=C1	REAL300004388704	1	46	0.0	-45.32	386.36	8.60	-36.72
CC1CC1C1=CC=C(C=CC(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)O1	REAL300004388705	1	51	0.0	-48.54	405.48	10.07	-38.47
O=C([O-])C1=CC=C(N2CCN(C(=O)C3CC4CCC3C4)CC2)[NH+]=C1	REAL300004388706	1	47	0.0	-45.81	344.74	8.14	-37.67
CC1=C2C(CC(=O)N3CCN(C4=CC=C(C(=O)[O-])C=[NH+]4)CC3)=CNC2=CC=C1	REAL300004388707	1	50	0.0	-50.71	389.87	8.88	-41.83
COC(C)(C(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1)C1=CC=CC=C1	REAL300004388708	1	50	0.0	-44.84	374.54	7.70	-37.14
CN(C)C(=O)CCCC(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004388709	1	49	0.0	-58.17	383.25	6.49	-51.68
CCCN(CCC)C(=O)CCC(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004388710	1	58	0.0	-45.62	446.12	9.16	-36.46
CCNC(=O)CCCC(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004388711	1	49	0.0	-57.18	386.56	5.39	-51.79
CCNC(=O)CCC(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004388712	1	46	0.0	-46.43	365.06	4.61	-41.82
CCCNC(=O)CCC(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004388713	1	49	0.0	-46.27	386.56	5.38	-40.89
CC1=C(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)SC(C2=NNC=N2)=N1	REAL300004388714	1	45	0.0	-53.01	379.92	6.23	-46.78
CCCNC(=O)CCCC(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004388715	1	52	0.0	-57.02	408.06	6.16	-50.86
CC(C)NC(=O)CCCC(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004388716	1	52	0.0	-56.98	407.19	6.20	-50.78
COC1=CC=CC=C1C(C)CC(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004388717	1	53	0.0	-47.53	406.74	9.07	-38.46
CC1=CC=C(C(C)C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C=C1	REAL300004388718	1	49	0.0	-47.01	381.82	9.54	-37.47
CC(C)(C(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1)C1=CC=C(F)C=C1	REAL300004388719	1	49	0.0	-44.78	366.66	9.13	-35.65
O=C([O-])C1=CC=C(N2CCN(C(=O)CN3CC4=CC=CC=C4C3=O)CC2)[NH+]=C1	REAL300004388720	1	48	0.0	-56.94	387.82	8.18	-48.76
CC1=CC=C(C(C)(C)C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C=C1	REAL300004388721	1	52	0.0	-42.88	381.11	9.76	-33.12
CCC(CC(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1)C(C)C	REAL300004388722	1	51	0.0	-45.24	370.60	8.43	-36.81
O=C([O-])C1=CC=C(N2CCN(C(=O)C3(C(=O)NC4CC4)CCC3)CC2)[NH+]=C1	REAL300004388723	1	51	0.0	-42.03	394.88	6.36	-35.67
O=C([O-])C1=CC=C(N2CCN(C(=O)CC3OCCC4=C3SC=C4)CC2)[NH+]=C1	REAL300004388724	1	48	0.0	-47.14	385.72	8.54	-38.60
O=C([O-])C1=CC=C(N2CCN(C(=O)CC3OCCC4=CC=CC=C43)CC2)[NH+]=C1	REAL300004388725	1	51	0.0	-48.28	392.71	9.56	-38.72
O=C([O-])C1=CC=C(N2CCN(C(=O)CSC3=CC=C(F)C=C3)CC2)[NH+]=C1	REAL300004388726	1	44	0.0	-50.56	368.90	9.01	-41.55
O=C([O-])C1=CC=C(N2CCN(C(=O)C3=CSC4=C3CCCC4)CC2)[NH+]=C1	REAL300004388727	1	47	0.0	-44.81	370.81	9.05	-35.76
O=C([O-])C1=CC=C(N2CCN(C(=O)CCCC3=CC=CS3)CC2)[NH+]=C1	REAL300004388728	1	46	0.0	-48.38	377.10	9.11	-39.27
O=C([O-])C1=CC=C(N2CCN(C(=O)CCSC3=CC=C(F)C=C3)CC2)[NH+]=C1	REAL300004388729	1	47	0.0	-47.30	390.57	9.77	-37.53
CCC1=C(C)C=C(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)S1	REAL300004388730	1	46	0.0	-45.01	369.94	8.49	-36.52
O=C([O-])C1=CC=C(N2CCN(C(=O)CSC3=CC=CC=C3Cl)CC2)[NH+]=C1	REAL300004388731	1	44	0.0	-51.99	377.51	9.39	-42.60
CC1=CC=C(SCC(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C=C1	REAL300004388732	1	47	0.0	-49.65	383.94	9.65	-40.00
O=C([O-])C1=CC=C(N2CCN(C(=O)CCNC(=O)CC3=CC=CC=C3)CC2)[NH+]=C1	REAL300004388733	1	53	0.0	-58.36	425.07	7.56	-50.80
O=C([O-])C1=CC=C(N2CCN(C(=O)C3SCCC4=C3C=CS4)CC2)[NH+]=C1	REAL300004388734	1	45	0.0	-45.73	372.78	9.04	-36.69
CCC1=CC=C(C(C)C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C=C1	REAL300004388735	1	52	0.0	-47.15	400.57	10.26	-36.89
CC(C)C1=NC(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)=CS1	REAL300004388736	1	45	0.0	-42.32	366.74	7.29	-35.03
CC(C)(C)C1=NC(CC(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)=CS1	REAL300004388737	1	51	0.0	-48.86	410.73	7.94	-40.92
CC1(C)CCC(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C2=CC=CC=C21	REAL300004388738	1	56	0.0	-47.12	413.74	10.77	-36.35
COC1=CC=CC=C1C1CC1C(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004388739	1	51	0.0	-49.40	399.76	9.11	-40.29
CCN(CC)C(=O)CCCC(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004388740	1	55	0.0	-57.21	424.62	8.43	-48.78
CC(C)(C(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1)N1C=C([N+](=O)[O-])C=N1	REAL300004388741	1	48	0.0	-58.15	379.83	7.26	-50.89
O=C([O-])C1=CC=C(N2CCN(C(=O)C3CCOC4=CC=CC=C43)CC2)[NH+]=C1	REAL300004388742	1	48	0.0	-49.90	371.06	8.20	-41.70
CC1=CC=CC(C2(C(=O)N3CCN(C4=CC=C(C(=O)[O-])C=[NH+]4)CC3)CCCC2)=C1	REAL300004388743	1	56	0.0	-44.14	409.40	10.99	-33.15
COCC(C)C(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004388744	1	43	0.0	-45.16	336.29	5.09	-40.07
CC(CC(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1)C1=CC=CC=C1F	REAL300004388745	1	49	0.0	-48.32	383.88	9.72	-38.60
CN1C=CC2=C(C(=O)N3CCN(C4=CC=C(C(=O)[O-])C=[NH+]4)CC3)C=CC=C21	REAL300004388746	1	47	0.0	-48.18	373.95	9.19	-38.99
COC1=CC=CC=C1C(C)=CC(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004388747	1	51	0.0	-45.19	401.83	9.07	-36.12
O=C([O-])C1=CC=C(N2CCN(C(=O)C3=CN=C(C4=CC=CO4)S3)CC2)[NH+]=C1	REAL300004388748	1	43	0.0	-47.70	366.29	6.37	-41.33
CC(C)(C)CCCC(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004388749	1	51	0.0	-45.62	382.22	8.71	-36.91
CCN(C)C(=O)C1=CC=CC(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)=C1	REAL300004388750	1	53	0.0	-55.71	413.47	8.24	-47.47
O=C([O-])C1=CC=C(N2CCN(C(=O)C3=CC=C(CN4C=CC=C4)C=C3)CC2)[NH+]=C1	REAL300004388751	1	51	0.0	-48.02	408.21	10.98	-37.04
CC1=C(CC(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C(=O)N2N=CC=C2N1	REAL300004388752	1	49	0.0	-66.28	392.21	6.67	-59.61
CC(C)OC1=CC=CC=C1C(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004388753	1	50	0.0	-47.54	388.57	8.99	-38.55
CNC(=O)C1(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)CCC1	REAL300004388754	1	47	0.0	-44.21	361.18	4.38	-39.83
O=C([O-])C1=CC=C(N2CCN(C(=O)C3=C(OC(F)F)C=CS3)CC2)[NH+]=C1	REAL300004388755	1	41	0.0	-48.82	349.20	6.03	-42.79
CC(=O)C1=CSC(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)=C1	REAL300004388756	1	42	0.0	-55.00	352.75	7.04	-47.96
COC1=C(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)SC=C1	REAL300004388757	1	41	0.0	-48.45	338.45	5.99	-42.46
O=C([O-])C1=CC=C(N2CCN(C(=O)CC3=CC=CC(Cl)=C3)CC2)[NH+]=C1	REAL300004388758	1	43	0.0	-48.82	360.74	8.97	-39.85
CC(C)(C(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1)C1=CC=C(Cl)C=C1	REAL300004388759	1	49	0.0	-44.14	376.98	9.59	-34.55
O=C([O-])C1=CC=C(N2CCN(C(=O)CCCC3=CC=CC=C3)CC2)[NH+]=C1	REAL300004388760	1	49	0.0	-48.31	386.87	10.02	-38.29
CCCCOCC(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004388761	1	46	0.0	-49.24	361.53	7.38	-41.86
CC1=CC=C(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C=C1Cl	REAL300004388762	1	43	0.0	-47.54	354.29	8.50	-39.04
O=C([O-])C1=CC=C(N2CCN(C(=O)C3=C(Br)C=CS3)CC2)[NH+]=C1	REAL300004388763	1	37	0.0	-46.64	328.54	7.05	-39.59
COC1=CC=C(CCCC(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C=C1	REAL300004388764	1	53	0.0	-50.22	416.37	9.32	-40.90
CC1=CC=C(C)C(CC(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)=C1	REAL300004388765	1	49	0.0	-48.17	382.57	9.66	-38.51
CN1N=C(C(C)(C)C)C=C1C(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004388766	1	52	0.0	-47.51	398.66	7.63	-39.88
O=C([O-])C1=CC=C(N2CCN(C(=O)C3=CC4=CC=CC([N+](=O)[O-])=C4N3)CC2)[NH+]=C1	REAL300004388767	1	46	0.0	-47.65	375.79	8.63	-39.02
CC(C)C1=NNC(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)=C1	REAL300004388768	1	46	0.0	-46.70	360.12	6.14	-40.56
O=C([O-])C1=CC=C(N2CCN(C(=O)C3=CC(C4=CC=C(F)C=C4)=NN3)CC2)[NH+]=C1	REAL300004388769	1	47	0.0	-48.66	383.92	7.90	-40.76
O=C([O-])C1=CC=C(N2CCN(C(=O)C3=C4C=CNC4=CC=C3)CC2)[NH+]=C1	REAL300004388770	1	44	0.0	-47.96	351.63	7.47	-40.49
O=C([O-])C1=CC=C(N2CCN(C(=O)COC3=CC=CC([N+](=O)[O-])=C3)CC2)[NH+]=C1	REAL300004388771	1	46	0.0	-60.89	381.11	9.02	-51.87
CC(OC1=CC=CC=C1Cl)C(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004388772	1	47	0.0	-53.84	381.91	9.18	-44.66
O=C([O-])C1=CC=C(N2CCN(C(=O)C3=CC(C4CC4)=NN3)CC2)[NH+]=C1	REAL300004388773	1	44	0.0	-46.84	349.95	6.54	-40.30
CC1=CC(F)=CC(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)=C1	REAL300004388774	1	43	0.0	-47.91	346.67	8.15	-39.76
CCN1N=C(C)C=C1C(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004388775	1	46	0.0	-47.33	359.77	6.62	-40.71
O=C([O-])C1=CC=C(N2CCN(C(=O)C3=NOC4=C3CCCC4)CC2)[NH+]=C1	REAL300004388776	1	46	0.0	-42.93	356.85	8.00	-34.93
O=C([O-])C1=CC=C(N2CCN(C(=O)C3=CSC=N3)CC2)[NH+]=C1	REAL300004388777	1	36	0.0	-43.57	303.32	5.27	-38.30
CC1=CC=CC=C1CCC(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004388778	1	49	0.0	-45.73	382.17	9.80	-35.93
O=C([O-])C1=CC=C(N2CCN(C(=O)C3=CC=CC(F)=C3Cl)CC2)[NH+]=C1	REAL300004388779	1	40	0.0	-49.52	340.41	7.97	-41.55
O=C([O-])C1=CC=C(N2CCN(C(=O)CC3=CC=CC(OC(F)F)=C3)CC2)[NH+]=C1	REAL300004388780	1	47	0.0	-51.99	383.27	8.05	-43.94
O=C([O-])C1=CC=C(N2CCN(C(=O)CC3=CNC4=CC=C(F)C=C34)CC2)[NH+]=C1	REAL300004388781	1	47	0.0	-51.29	382.38	8.56	-42.73
O=C([O-])C1=CC=C(N2CCN(C(=O)C3=CC=CC=C3N3C=CC=N3)CC2)[NH+]=C1	REAL300004388782	1	47	0.0	-48.99	373.98	9.07	-39.92
O=C([O-])C1=CC=C(N2CCN(C(=O)C3CCOC3)CC2)[NH+]=C1	REAL300004388783	1	41	0.0	-48.37	313.86	4.58	-43.79
O=C([O-])C1=CC=C(N2CCN(C(=O)CC3=CC=CC=C3OC(F)F)CC2)[NH+]=C1	REAL300004388784	1	47	0.0	-51.08	382.05	8.08	-43.00
CC1=CC=C(F)C(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)=C1	REAL300004388785	1	43	0.0	-48.49	346.95	8.15	-40.34
CC(=O)C1=CC=C(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C=C1	REAL300004388786	1	45	0.0	-53.10	360.24	7.84	-45.26
CCOC1=CC=CC(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)=C1	REAL300004388787	1	47	0.0	-48.51	368.88	7.58	-40.93
O=C([O-])C1=CC=C(N2CCN(C(=O)CC3=CNC4=CC(F)=CC=C34)CC2)[NH+]=C1	REAL300004388788	1	47	0.0	-51.61	382.29	8.57	-43.04
O=C([O-])C1=CC=C(N2CCN(C(=O)COC3CCCC3)CC2)[NH+]=C1	REAL300004388789	1	47	0.0	-49.43	363.50	7.87	-41.56
CCCCC1CCC(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)CC1	REAL300004388790	1	58	0.0	-44.70	417.15	10.38	-34.32
O=C([O-])C1=CC=C(N2CCN(C(=O)CSC3=CC=CC=C3)CC2)[NH+]=C1	REAL300004388791	1	44	0.0	-49.80	362.50	8.94	-40.86
CC1=CC=C(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C=C1[N+](=O)[O-]	REAL300004388792	1	45	0.0	-54.57	362.75	8.58	-45.99
COC1=CC=C(CCC(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C=C1	REAL300004388793	1	50	0.0	-47.32	394.88	8.54	-38.78
CC1=CC=CC(OC(C)C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)=C1	REAL300004388794	1	50	0.0	-51.47	387.31	9.36	-42.11
CC1=CC=C2C(CC(=O)N3CCN(C4=CC=C(C(=O)[O-])C=[NH+]4)CC3)=COC2=C1	REAL300004388795	1	49	0.0	-51.86	393.27	9.48	-42.38
O=C([O-])C1=CC=C(N2CCN(C(=O)C=CC3=NC4=CC=CC=C4S3)CC2)[NH+]=C1	REAL300004388796	1	46	0.0	-46.97	387.70	8.62	-38.35
CC1=CC=CC(C)=C1OCC(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004388797	1	50	0.0	-49.11	394.70	9.81	-39.30
O=C([O-])C1=CC=C(N2CCN(C(=O)CCNC(=O)C3=CC=CO3)CC2)[NH+]=C1	REAL300004388798	1	47	0.0	-55.86	384.71	4.92	-50.94
COC1=CC=C2C=C(C(=O)N3CCN(C4=CC=C(C(=O)[O-])C=[NH+]4)CC3)NC2=C1	REAL300004388799	1	48	0.0	-47.38	379.33	7.16	-40.22
CCOCCC(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004388800	1	43	0.0	-45.59	339.49	5.49	-40.10
O=C([O-])C1=CC=C(N2CCN(C(=O)C3=CNC=C3C3=CC=CC=C3)CC2)[NH+]=C1	REAL300004388801	1	48	0.0	-50.94	385.77	8.98	-41.96
O=C([O-])C1=CC=C(N2CCN(C(=O)CC3=CC=C(N4C=CC=N4)C=C3)CC2)[NH+]=C1	REAL300004388802	1	50	0.0	-53.88	402.36	9.65	-44.23
CC1=CC=C(C2=NNC(C(=O)N3CCN(C4=CC=C(C(=O)[O-])C=[NH+]4)CC3)=C2)O1	REAL300004388803	1	47	0.0	-50.38	382.55	6.77	-43.61
CC1=CC(C)=NN1C(C)CC(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004388804	1	52	0.0	-45.87	404.59	8.15	-37.72
CC(C)(C)N1N=C(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C=C1C1CC1	REAL300004388805	1	56	0.0	-44.49	424.71	9.49	-35.00
CC1=CC(C2(C(=O)N3CCN(C4=CC=C(C(=O)[O-])C=[NH+]4)CC3)CC2)=CC(C)=C1	REAL300004388806	1	53	0.0	-43.82	411.52	10.84	-32.98
CC1=CC(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)=NN1C(C)(C)C	REAL300004388807	1	52	0.0	-44.50	393.35	8.02	-36.48
CCOC1CC1C(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004388808	1	44	0.0	-44.91	349.55	6.09	-38.82
O=C([O-])C1=CC=C(N2CCN(C(=O)C3=C(Cl)N=CS3)CC2)[NH+]=C1	REAL300004388809	1	36	0.0	-50.10	319.10	4.98	-45.12
CCC1=C(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C=NN1C(C)(C)C	REAL300004388810	1	55	0.0	-45.55	404.36	7.90	-37.65
CC1=C(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)OC(Br)=C1	REAL300004388811	1	40	0.0	-42.18	340.54	7.20	-34.98
CCC1=NC=NC=C1C(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004388812	1	44	0.0	-45.84	348.84	6.71	-39.13
CC1=NN(CC(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C(C)=C1Cl	REAL300004388813	1	46	0.0	-53.84	383.74	7.35	-46.49
CC1=NC=CC(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)=N1	REAL300004388814	1	41	0.0	-43.69	330.49	6.27	-37.42
CCCC1=C(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)NC(C)=C1C(C)=O	REAL300004388815	1	55	0.0	-51.60	436.07	8.40	-43.20
CC1=NN2C=CC=NC2=C1C(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004388816	1	45	0.0	-50.99	368.04	7.12	-43.87
CCCSCC(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004388817	1	43	0.0	-48.41	349.99	7.60	-40.81
CCCS(=O)(=O)CC(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004388818	1	45	0.0	-63.24	368.45	4.17	-59.07
O=C([O-])C1=CC=C(N2CCN(C(=O)C3=CC=C(OCC4CC4)C=C3)CC2)[NH+]=C1	REAL300004388819	1	51	0.0	-46.99	400.46	9.17	-37.82
O=C([O-])C1=CC=C(N2CCN(C(=O)CNC3=CC=CC=C3[N+](=O)[O-])CC2)[NH+]=C1	REAL300004388820	1	47	0.0	-58.21	382.34	7.61	-50.60
O=C([O-])C1=CC=C(N2CCN(C(=O)CCOCC3=CC=CC=C3)CC2)[NH+]=C1	REAL300004388821	1	50	0.0	-46.41	399.40	8.54	-37.87
O=C([O-])C1=CC=C(N2CCN(C(=O)C3=CC=CC([N+](=O)[O-])=C3)CC2)[NH+]=C1	REAL300004388822	1	42	0.0	-54.50	347.81	8.09	-46.41
O=C([O-])C1=CC=C(N2CCN(C(=O)C3=CC=CC=C3Br)CC2)[NH+]=C1	REAL300004388823	1	40	0.0	-46.45	339.67	8.04	-38.41
O=C([O-])C1=CC=C(N2CCN(C(=O)CC3=CC=CC4=CC=CC=C43)CC2)[NH+]=C1	REAL300004388824	1	49	0.0	-49.71	386.66	10.58	-39.13
O=C([O-])C1=CC=C(N2CCN(C(=O)CNC(=O)C3=CC=CC=C3)CC2)[NH+]=C1	REAL300004388825	1	47	0.0	-48.21	378.33	6.19	-42.02
O=C([O-])C1=CC=C(N2CCN(C(=O)C3=CC=C(Br)C=C3)CC2)[NH+]=C1	REAL300004388826	1	40	0.0	-45.91	338.80	7.97	-37.94
CC1=CC=C(C)C(SCC(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)=C1	REAL300004388827	1	50	0.0	-49.23	402.40	10.18	-39.05
O=C([O-])C1=CC=C(N2CCN(C(=O)C3=CC=C(Cl)C=C3)CC2)[NH+]=C1	REAL300004388828	1	40	0.0	-45.75	336.35	7.94	-37.81
O=C([O-])C1=CC=C(N2CCN(C(=O)CC3=CC=CS3)CC2)[NH+]=C1	REAL300004388829	1	40	0.0	-47.83	334.21	7.56	-40.27
CC(C)(C)C1=CC=C(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C=C1	REAL300004388830	1	52	0.0	-45.10	395.73	9.74	-35.36
CCCCCCCC(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004388831	1	51	0.0	-45.77	391.45	9.34	-36.43
O=C([O-])C1=CC=C(N2CCN(C(=O)C3=CC=C([N+](=O)[O-])C=C3)CC2)[NH+]=C1	REAL300004388832	1	42	0.0	-50.41	347.80	8.09	-42.32
CC1=C(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)SC=C1	REAL300004388833	1	40	0.0	-44.42	328.03	7.05	-37.37
CC1=CC=C(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)S1	REAL300004388834	1	40	0.0	-45.33	330.17	7.16	-38.17
O=C([O-])C1=CC=C(N2CCN(C(=O)C3=CC=C(C(F)(F)F)C=C3)CC2)[NH+]=C1	REAL300004388835	1	43	0.0	-46.94	357.55	8.41	-38.53
O=C([O-])C1=CC=C(N2CCN(C(=O)C3=CC=CC(Cl)=C3)CC2)[NH+]=C1	REAL300004388836	1	40	0.0	-47.30	336.35	7.93	-39.37
O=C([O-])C1=CC=C(N2CCN(C(=O)C3=CC=CC(C(F)(F)F)=C3)CC2)[NH+]=C1	REAL300004388837	1	43	0.0	-48.87	358.33	8.42	-40.45
O=C([O-])C1=CC=C(N2CCN(C(=O)C3=CC=C(Cl)C=C3[N+](=O)[O-])CC2)[NH+]=C1	REAL300004388838	1	42	0.0	-52.84	361.47	9.44	-43.40
O=C([O-])C1=CC=C(N2CCN(C(=O)C=CC3=CC=CO3)CC2)[NH+]=C1	REAL300004388839	1	41	0.0	-45.80	335.38	7.12	-38.68
O=C([O-])C1=CC=C(N2CCN(C(=O)C=CC3=CC=C([N+](=O)[O-])C=C3)CC2)[NH+]=C1	REAL300004388840	1	46	0.0	-53.04	381.01	9.61	-43.43
O=C([O-])C1=CC=C(N2CCN(C(=O)C3=CC4=CC=CC=C4C=C3)CC2)[NH+]=C1	REAL300004388841	1	46	0.0	-46.85	363.57	9.60	-37.25
CN1C=CC=C1C(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004388842	1	41	0.0	-45.43	322.72	6.85	-38.58
O=C([O-])C1=CC=C(N2CCN(C(=O)CC3=CC=C4CCCC4=C3)CC2)[NH+]=C1	REAL300004388843	1	50	0.0	-48.39	389.55	10.37	-38.02
O=C([O-])C1=CC=C(N2CCN(C(=O)C3CC4=CC=CC=C4O3)CC2)[NH+]=C1	REAL300004388844	1	45	0.0	-52.90	354.19	8.44	-44.46
CC1CC1C1=CC=C(CCC(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)O1	REAL300004388845	1	53	0.0	-46.41	418.26	10.47	-35.94
NC(=O)C1(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)CC1	REAL300004388846	1	41	0.0	-43.12	330.01	2.78	-40.34
CN1C=C(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C(C(F)(F)F)=N1	REAL300004388847	1	43	0.0	-55.19	360.01	6.09	-49.10
O=C([O-])C1=CC=C(N2CCN(C(=O)C3=CC4=CC(Cl)=CC=C4N3)CC2)[NH+]=C1	REAL300004388848	1	44	0.0	-48.29	366.59	8.37	-39.92
O=C([O-])C1=CC=C(N2CCN(C(=O)C3=C4NN=CC4=CC=C3)CC2)[NH+]=C1	REAL300004388849	1	43	0.0	-49.84	346.68	6.10	-43.74
O=C([O-])C1=CC=C(N2CCN(C(=O)C3=CC=CC4=CNN=C43)CC2)[NH+]=C1	REAL300004388849	1	43	0.0	-54.32	346.92	6.19	-48.13
CC1=CC=C2NC(C(=O)N3CCN(C4=CC=C(C(=O)[O-])C=[NH+]4)CC3)=CC2=C1	REAL300004388850	1	47	0.0	-47.45	371.26	8.54	-38.91
CC1=NNC(=O)C(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)=C1C	REAL300004388851	1	45	0.0	-52.25	360.19	4.29	-47.96
CC1=NC2=C(C(=O)N3CCN(C4=CC=C(C(=O)[O-])C=[NH+]4)CC3)C=NN2C(C)=C1	REAL300004388852	1	48	0.0	-53.32	385.39	7.51	-45.81
CC1=C(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)N=C(C2=CC=CO2)S1	REAL300004388853	1	46	0.0	-42.77	383.30	7.90	-34.87
O=C([O-])C1=CC=C(N2CCN(C(=O)C(F)(F)C3=CC=CC=C3)CC2)[NH+]=C1	REAL300004388854	1	43	0.0	-43.89	351.21	8.40	-35.49
O=C([O-])C1=CC=C(N2CCN(C(=O)C3=CC=CN3CC3=CC=CC=C3)CC2)[NH+]=C1	REAL300004388855	1	51	0.0	-44.85	400.10	10.75	-34.10
O=C([O-])C1=CC=C(N2CCN(C(=O)CCC3=NC(C4=CC=CO4)=NO3)CC2)[NH+]=C1	REAL300004388856	1	48	0.0	-51.27	397.78	5.92	-45.35
O=C([O-])C1=CC=C(N2CCN(C(=O)CC3=CC=CC([N+](=O)[O-])=C3)CC2)[NH+]=C1	REAL300004388857	1	45	0.0	-54.80	372.22	9.14	-45.66
CN1C(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)=CC2=CC=CC=C21	REAL300004388858	1	47	0.0	-47.01	367.70	8.93	-38.08
COC1=CC(Cl)=CC=C1C(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004388859	1	44	0.0	-47.20	366.54	7.59	-39.61
COC1=CC(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)=CC=C1[N+](=O)[O-]	REAL300004388860	1	46	0.0	-53.32	372.99	8.08	-45.24
COC(C(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1)C1=CC=CC=C1	REAL300004388861	1	47	0.0	-50.52	370.05	8.26	-42.26
O=C([O-])C1=CC=C(N2CCN(C(=O)CC3=CC(F)=CC=C3F)CC2)[NH+]=C1	REAL300004388862	1	43	0.0	-48.72	355.82	8.55	-40.17
COC1=C2OC(C(=O)N3CCN(C4=CC=C(C(=O)[O-])C=[NH+]4)CC3)=CC2=CC=C1	REAL300004388863	1	47	0.0	-44.80	377.25	7.47	-37.33
CC1CCCC(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C1	REAL300004388864	1	49	0.0	-44.97	355.76	8.21	-36.76
O=C([O-])C1=CC=C(N2CCN(C(=O)C3=NOC(C4=CC=CC=C4F)=C3)CC2)[NH+]=C1	REAL300004388865	1	46	0.0	-44.51	383.16	9.18	-35.33
COC1=CC=C([N+](=O)[O-])C(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)=C1	REAL300004388866	1	46	0.0	-51.06	373.70	8.39	-42.67
CC(CC1=CC=CC=C1)C(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004388867	1	49	0.0	-45.45	380.20	9.54	-35.91
CN1C=C(CC(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C2=CC=CC=C21	REAL300004388868	1	50	0.0	-50.74	398.33	10.22	-40.52
COC1=CC=C2NC=C(CC(=O)N3CCN(C4=CC=C(C(=O)[O-])C=[NH+]4)CC3)C2=C1	REAL300004388869	1	51	0.0	-51.73	405.44	7.78	-43.95
O=C([O-])C1=CC=C(N2CCN(C(=O)C3CC=CC3)CC2)[NH+]=C1	REAL300004388870	1	41	0.0	-45.61	316.00	7.25	-38.36
O=C([O-])C1=CC=C(N2CCN(C(=O)CCCOCC3=CC=CC=C3)CC2)[NH+]=C1	REAL300004388871	1	53	0.0	-50.42	420.90	9.30	-41.12
CC1=C(CC(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C2=CC=CC=C2N1	REAL300004388872	1	50	0.0	-50.34	395.32	8.99	-41.35
CC1=CC(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)=CC=C1F	REAL300004388873	1	43	0.0	-46.39	344.22	8.05	-38.34
CCC(C)(C)C(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004388874	1	45	0.0	-46.01	327.68	6.59	-39.42
CC1=CC=CC(CC(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)=C1	REAL300004388875	1	46	0.0	-47.93	365.41	9.12	-38.81
COC1=CC=C(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C(C)=C1	REAL300004388876	1	47	0.0	-46.09	367.50	7.33	-38.76
CC1=NNC(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)=C1	REAL300004388877	1	40	0.0	-46.78	320.07	5.05	-41.73
CC1=CC(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)=NN1	REAL300004388877	1	40	0.0	-45.00	321.19	5.05	-39.95
CC(C)(C(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1)C1=CC=CC=C1	REAL300004388878	1	49	0.0	-43.19	360.24	9.06	-34.13
O=C([O-])C1=CC=C(N2CCN(C(=O)C3CC=CCC3)CC2)[NH+]=C1	REAL300004388879	1	44	0.0	-45.28	337.11	7.80	-37.48
O=C([O-])C1=CC=C(N2CCN(C(=O)CCN3C=CC4=CC=CC=C43)CC2)[NH+]=C1	REAL300004388880	1	50	0.0	-47.51	398.22	10.45	-37.06
O=C([O-])C1=CC=C(N2CCN(C(=O)C3=CC=C(Cl)C(Cl)=C3)CC2)[NH+]=C1	REAL300004388881	1	40	0.0	-48.03	349.44	8.32	-39.71
O=C([O-])C1=CC=C(N2CCN(C(=O)C3(C4=CC=C(F)C=C4)CCCC3)CC2)[NH+]=C1	REAL300004388882	1	53	0.0	-45.61	395.75	10.47	-35.14
O=C([O-])C1=CC=C(N2CCN(C(=O)C34CC5CC(CC(C5)C3)C4)CC2)[NH+]=C1	REAL300004388883	1	54	0.0	-46.35	375.68	9.13	-37.22
O=C([O-])C1=CC=C(N2CCN(C(=O)C3=CC=CC=C3)CC2)[NH+]=C1	REAL300004388884	1	40	0.0	-45.61	319.62	7.42	-38.19
CC(=O)NC1=CC=C(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C=C1	REAL300004388885	1	47	0.0	-54.54	373.36	6.26	-48.28
O=C([O-])C1=CC=C(N2CCN(C(=O)CCC3=CC=CC=C3)CC2)[NH+]=C1	REAL300004388886	1	46	0.0	-45.79	365.37	9.24	-36.55
O=C([O-])C1=CC=C(N2CCN(C(=O)CCCC3=CNC4=CC=CC=C34)CC2)[NH+]=C1	REAL300004388887	1	53	0.0	-51.22	418.79	10.08	-41.14
O=C([O-])C1=CC=C(N2CCN(C(=O)C3=CC=CC(Br)=C3)CC2)[NH+]=C1	REAL300004388888	1	40	0.0	-47.25	340.91	8.03	-39.22
O=C([O-])C1=CC=C(N2CCN(C(=O)COC3=CC=CC=C3)CC2)[NH+]=C1	REAL300004388889	1	44	0.0	-51.51	352.90	8.35	-43.16
O=C([O-])C1=CC=C(N2CCN(C(=O)CCC3CCCO3)CC2)[NH+]=C1	REAL300004388890	1	47	0.0	-45.43	361.95	6.58	-38.85
O=C([O-])C1=CC=C(N2CCN(C(=O)C3=NN(C4=CC=CC=C4F)C=C3)CC2)[NH+]=C1	REAL300004388891	1	47	0.0	-45.53	381.48	9.49	-36.04
O=C([O-])C1=CC=C(N2CCN(C(=O)C3=NN(C4=CC=C(F)C=C4)C=C3)CC2)[NH+]=C1	REAL300004388892	1	47	0.0	-45.89	384.26	9.25	-36.64
O=C([O-])C1=CC=C(N2CCN(C(=O)C3=NN(C4=CC=CC=C4)C=C3)CC2)[NH+]=C1	REAL300004388893	1	47	0.0	-44.65	377.54	9.18	-35.47
O=C([O-])C1=CC=C(N2CCN(C(=O)C3COCCO3)CC2)[NH+]=C1	REAL300004388894	1	42	0.0	-49.35	324.29	4.62	-44.73
O=C([O-])C1=CC=C(N2CCN(C(=O)CCCOCCC3=CC=CC=C3)CC2)[NH+]=C1	REAL300004388895	1	56	0.0	-49.26	442.40	10.08	-39.18
O=C([O-])C1=CC=C(N2CCN(C(=O)C3=C(N4C=NN=N4)C=CS3)CC2)[NH+]=C1	REAL300004388896	1	42	0.0	-55.30	361.21	6.88	-48.42
O=C([O-])C1=CC=C(N2CCN(C(=O)C3=C(Cl)C4=CC=CC=C4N3)CC2)[NH+]=C1	REAL300004388897	1	44	0.0	-45.61	372.40	7.94	-37.67
CC1=CC=C(C2=NOC(C(=O)N3CCN(C4=CC=C(C(=O)[O-])C=[NH+]4)CC3)=C2)C=C1	REAL300004388898	1	49	0.0	-45.27	396.60	9.32	-35.95
CNS(=O)(=O)C1=CC=C(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)O1	REAL300004388899	1	45	0.0	-49.91	379.39	1.87	-48.04
CC1=NOC(CCCC(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)=N1	REAL300004388900	1	47	0.0	-54.22	378.45	5.62	-48.60
CCC1=NOC(CCCC(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)=N1	REAL300004388901	1	50	0.0	-54.00	399.93	6.23	-47.77
CC1=CC(NC(=O)C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)=NO1	REAL300004388902	1	43	0.0	-45.06	349.92	5.00	-40.06
O=C([O-])C1=CC=C(N2CCN(C(=O)CSC(F)(F)F)CC2)[NH+]=C1	REAL300004388903	1	37	0.0	-48.27	326.76	6.52	-41.75
CC1=CC=C(C2=NC(C(=O)N3CCN(C4=CC=C(C(=O)[O-])C=[NH+]4)CC3)=CS2)O1	REAL300004388904	1	46	0.0	-42.85	387.82	7.89	-34.96
O=C([O-])C1=CC=C(N2CCN(C(=O)CCC3=CC=C(Cl)S3)CC2)[NH+]=C1	REAL300004388905	1	43	0.0	-46.03	372.67	8.97	-37.06
CCOC1=CC=C2C=C(C(=O)N3CCN(C4=CC=C(C(=O)[O-])C=[NH+]4)CC3)NC2=C1	REAL300004388906	1	51	0.0	-47.07	401.19	8.09	-38.98
O=C([O-])C1=CC=C(N2CCN(C(=O)C3=CC(=O)NC4=CC(F)=CC=C43)CC2)[NH+]=C1	REAL300004388907	1	46	0.0	-48.93	380.26	6.62	-42.31
CC1=C(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)OC2=C1C(=O)CCC2	REAL300004388908	1	49	0.0	-52.08	382.67	8.13	-43.95
CN1C2=CC=CC=C2C(Cl)=C1C(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004388909	1	47	0.0	-46.57	393.55	9.57	-37.00
CCCC1=NOC(CCCC(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)=N1	REAL300004388910	1	53	0.0	-53.77	421.46	7.03	-46.74
COC1=CC=C2C(=C1)C=CN2CC(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004388911	1	51	0.0	-55.49	406.69	9.15	-46.34
CC1=CNC=C1C(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004388912	1	41	0.0	-48.57	326.39	5.98	-42.59
O=C([O-])C1=CC=C(N2CCN(C(=O)CC3=CC4=CC=CC=C4C=C3)CC2)[NH+]=C1	REAL300004388913	1	49	0.0	-49.79	390.12	10.72	-39.07
CCOC1=CC=CC=C1C=CC(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004388914	1	51	0.0	-49.34	403.04	9.24	-40.10
CC(C)COC1=CC=CC(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)=C1	REAL300004388915	1	53	0.0	-48.03	410.48	9.07	-38.96
CC(OC1=CC=CC(Cl)=C1)C(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004388916	1	47	0.0	-49.31	383.59	9.20	-40.11
CC1=CC=CC(C=CC(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)=C1	REAL300004388917	1	47	0.0	-46.76	374.24	9.60	-37.16
CC(=O)NC1=CC(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)=CC=C1F	REAL300004388918	1	47	0.0	-54.68	379.26	6.36	-48.32
CC(C)CCSCC(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004388919	1	49	0.0	-48.28	389.05	8.90	-39.38
CCCCOC(C)C(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004388920	1	49	0.0	-49.03	377.51	7.83	-41.20
C=CCCOC(C)C(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004388921	1	47	0.0	-49.11	368.82	7.61	-41.50
CC(C)CCOC(C)C(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004388922	1	52	0.0	-48.93	395.08	8.36	-40.57
CC(OCC1CCCCO1)C(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004388923	1	54	0.0	-51.84	409.08	7.54	-44.30
CC(OCC1CCCO1)C(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004388924	1	51	0.0	-52.36	390.85	6.63	-45.73
CC(OCC1CC1)C(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004388925	1	47	0.0	-49.84	366.24	7.84	-42.00
CC1=CC=C(CCCCC(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C=C1	REAL300004388926	1	55	0.0	-46.71	429.81	11.50	-35.21
CC1=CC=CC(OCCCCC(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)=C1	REAL300004388927	1	56	0.0	-48.12	438.25	10.29	-37.83
CC(C)OC1=CC=CC(CC(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)=C1	REAL300004388928	1	53	0.0	-49.36	413.29	9.31	-40.05
O=C([O-])C1=CC=C(N2CCN(C(=O)C3=CN=C(C4=CC=CC=C4)N=C3)CC2)[NH+]=C1	REAL300004388929	1	48	0.0	-48.03	388.70	8.66	-39.37
CN1C=C(C2CC2C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C=N1	REAL300004388930	1	47	0.0	-50.01	367.98	7.38	-42.63
COCCOCCC(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004388931	1	47	0.0	-46.97	373.11	4.75	-42.22
CC(CC1=CC=CC(F)=C1)C(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004388932	1	49	0.0	-46.71	384.69	9.53	-37.18
CC(CC1=CC=C(F)C=C1)C(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004388933	1	49	0.0	-46.47	386.09	9.57	-36.90
O=C([O-])C1=CC=C(N2CCN(C(=O)CCC3=CSC=N3)CC2)[NH+]=C1	REAL300004388934	1	42	0.0	-45.71	349.70	6.29	-39.42
O=C([O-])C1=CC=C(N2CCN(C(=O)CNC(=O)CC3CCCCC3)CC2)[NH+]=C1	REAL300004388935	1	56	0.0	-46.54	422.78	7.14	-39.40
CC(CC(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1)NC(=O)C1CCCC1	REAL300004388936	1	56	0.0	-54.53	427.45	7.61	-46.92
CC1=CC=CC(N2C=C(C(=O)N3CCN(C4=CC=C(C(=O)[O-])C=[NH+]4)CC3)N=N2)=C1	REAL300004388937	1	49	0.0	-43.87	394.78	8.35	-35.52
CC1=CC=CC=C1C(C)(C)C(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004388938	1	52	0.0	-44.41	377.26	9.12	-35.29
O=C([O-])C1=CC=C(N2CCN(C(=O)CCC3=CC=CC(F)=C3F)CC2)[NH+]=C1	REAL300004388939	1	46	0.0	-49.13	377.16	9.34	-39.79
CC1=NN(C)C(C)=C1C(C)C(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004388940	1	52	0.0	-52.53	391.43	7.29	-45.24
O=C([O-])C1=CC=C(N2CCN(C(=O)COCC3CCCO3)CC2)[NH+]=C1	REAL300004388941	1	48	0.0	-52.56	375.50	6.22	-46.34
CC1=C(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)SC(C(C)(C)C)=N1	REAL300004388942	1	51	0.0	-45.75	405.30	7.93	-37.82
CC1=CN(CC(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C2=CC=CC=C12	REAL300004388943	1	50	0.0	-52.91	399.06	10.54	-42.37
CC1=CC=C2C(CC(=O)N3CCN(C4=CC=C(C(=O)[O-])C=[NH+]4)CC3)=CNC2=C1	REAL300004388944	1	50	0.0	-50.50	397.26	9.16	-41.34
O=C([O-])C1=CC=C(N2CCN(C(=O)CC3=CNC4=CC(Cl)=CC=C34)CC2)[NH+]=C1	REAL300004388945	1	47	0.0	-50.84	392.60	9.00	-41.84
O=C([O-])C1=CC=C(N2CCN(C(=O)CC3=CC(Cl)=CC=C3Cl)CC2)[NH+]=C1	REAL300004388946	1	43	0.0	-47.16	374.58	9.38	-37.78
CC1CCCC(CC(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C1	REAL300004388947	1	52	0.0	-45.09	377.63	9.11	-35.98
CC(CC(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1)C1CCCCC1	REAL300004388948	1	55	0.0	-45.32	398.69	9.85	-35.47
CC1=NN(C2=CC=CC=C2)C=C1C(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004388949	1	50	0.0	-50.31	397.83	9.16	-41.15
CS(=O)(=O)CC1=CC=C(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)O1	REAL300004388950	1	46	0.0	-56.85	386.26	4.16	-52.69
O=C([O-])C1=CC=C(N2CCN(C(=O)C=CC3=CSC=N3)CC2)[NH+]=C1	REAL300004388951	1	40	0.0	-45.52	339.16	6.12	-39.40
O=C([O-])C1=CC=C(N2CCN(C(=O)CSCC(=O)C3=CC=CC=C3)CC2)[NH+]=C1	REAL300004388952	1	49	0.0	-58.27	408.47	9.69	-48.58
CCN1C=C(CC(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C2=CC=CC=C21	REAL300004388953	1	53	0.0	-50.25	420.19	11.13	-39.12
CCCNC(=O)C1=CC=CC(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)=C1	REAL300004388954	1	53	0.0	-56.41	418.31	7.30	-49.11
C#CCOC1=CC=C(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C=C1	REAL300004388955	1	46	0.0	-49.16	374.55	8.13	-41.03
CC(C)(NS(C)(=O)=O)C(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004388956	1	47	0.0	-52.21	349.31	2.37	-49.84
COCCCOC1=CC=CC(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)=C1	REAL300004388957	1	54	0.0	-50.26	424.05	7.44	-42.82
CC1=C2NC=C(CCC(=O)N3CCN(C4=CC=C(C(=O)[O-])C=[NH+]4)CC3)C2=CC=C1	REAL300004388958	1	53	0.0	-47.99	418.55	9.96	-38.03
CCC(=CC(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1)C1=CC=C(C)C=C1	REAL300004388959	1	53	0.0	-43.54	409.06	11.02	-32.52
O=C([O-])C1=CC=C(N2CCN(C(=O)CC=CC3=CC=C(F)C=C3)CC2)[NH+]=C1	REAL300004388960	1	47	0.0	-49.53	381.43	9.82	-39.71
CC(C)C1=NN(C)C(Cl)=C1C(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004388961	1	49	0.0	-45.96	406.00	7.61	-38.35
CC1=CC=C(C2=C(C(=O)N3CCN(C4=CC=C(C(=O)[O-])C=[NH+]4)CC3)N=CO2)C=C1	REAL300004388962	1	49	0.0	-47.38	394.89	6.54	-40.84
CCCC1=NC=C(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)S1	REAL300004388963	1	45	0.0	-47.18	368.17	6.77	-40.41
O=C([O-])C1=CC=C(N2CCN(C(=O)C3CC3C3CCCCC3)CC2)[NH+]=C1	REAL300004388964	1	53	0.0	-44.47	393.40	9.94	-34.53
CC(C)(C)C1=CC(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)=NO1	REAL300004388965	1	48	0.0	-42.13	378.28	8.01	-34.12
CCN1N=C(C)C(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)=C1Cl	REAL300004388966	1	46	0.0	-46.13	386.10	7.20	-38.93
CC1=CC(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)=CC=C1N1C=NC=N1	REAL300004388967	1	49	0.0	-53.45	385.97	10.81	-42.64
CC1=CC(N2C=NC=N2)=CC=C1C(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004388968	1	49	0.0	-52.70	391.25	10.55	-42.15
CN1C(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)=CC=C1C1=CC=CC=C1	REAL300004388969	1	51	0.0	-46.66	393.82	10.04	-36.62
CC(C(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1)C1=CC=CC(F)=C1	REAL300004388970	1	46	0.0	-50.57	364.08	8.88	-41.69
O=C([O-])C1=CC=C(N2CCN(C(=O)C3=CN(CC4=CC=CS4)N=N3)CC2)[NH+]=C1	REAL300004388971	1	46	0.0	-44.46	389.17	7.32	-37.14
CC1=NN(C)C(C)=C1CC(C)C(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004388972	1	55	0.0	-48.83	417.48	8.12	-40.71
O=C([O-])C1=CC=C(N2CCN(C(=O)C3CCC(C4=CC=CC=C4)CC3)CC2)[NH+]=C1	REAL300004388973	1	56	0.0	-46.25	412.31	11.02	-35.23
CCCOCC(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004388974	1	43	0.0	-49.27	340.04	6.60	-42.67
CC1=CC([N+](=O)[O-])=CC=C1C(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004388975	1	45	0.0	-49.27	367.35	8.71	-40.56
CCC1=NC(C)=C(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)S1	REAL300004388976	1	45	0.0	-45.94	366.67	6.86	-39.08
CCCC(C)CC(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004388977	1	48	0.0	-45.22	361.91	8.23	-36.99
CS(=O)(=O)C1(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)CCCC1	REAL300004388978	1	49	0.0	-44.90	369.47	4.76	-40.14
O=C([O-])C1=CC=C(N2CCN(C(=O)C3=CNC4=CC=C([N+](=O)[O-])C=C34)CC2)[NH+]=C1	REAL300004388979	1	46	0.0	-60.43	379.99	8.12	-52.31
CNC(=O)C1(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)CC1	REAL300004388980	1	44	0.0	-42.95	352.15	4.25	-38.70
O=C([O-])C1=CC=C(N2CCN(C(=O)C3=CN=C(C4=NC=CC=N4)S3)CC2)[NH+]=C1	REAL300004388981	1	44	0.0	-52.62	374.69	5.63	-46.99
O=C([O-])C1=CC=C(N2CCN(C(=O)C3=CC=CC4=CC=CC=C43)CC2)[NH+]=C1	REAL300004388982	1	46	0.0	-46.81	364.85	9.71	-37.10
COC1=CC=C(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C=C1[N+](=O)[O-]	REAL300004388983	1	46	0.0	-57.98	374.29	8.16	-49.82
CC1=CC=C(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C=C1C	REAL300004388984	1	46	0.0	-45.78	357.19	8.61	-37.17
CC1=C(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C=CC=C1[N+](=O)[O-]	REAL300004388985	1	45	0.0	-52.17	360.61	8.60	-43.57
O=C([O-])C1=CC=C(N2CCN(C(=O)CC3CC4CCC3C4)CC2)[NH+]=C1	REAL300004388986	1	50	0.0	-46.04	368.92	9.02	-37.02
CCC(C(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1)C1=CC=CC=C1	REAL300004388987	1	49	0.0	-45.82	378.54	9.42	-36.40
O=C([O-])C1=CC=C(N2CCN(C(=O)C=CC3=CC=CC([N+](=O)[O-])=C3)CC2)[NH+]=C1	REAL300004388988	1	46	0.0	-56.05	380.96	9.58	-46.47
O=C([O-])C1=CC=C(N2CCN(C(=O)CCC3CCCCC3)CC2)[NH+]=C1	REAL300004388989	1	52	0.0	-45.90	386.18	9.43	-36.47
CC1=CC=C(C(=O)NCC(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)S1	REAL300004388990	1	47	0.0	-47.89	392.27	5.99	-41.90
O=C([O-])C1=CC=C(N2CCN(C(=O)CSC3CCS(=O)(=O)C3)CC2)[NH+]=C1	REAL300004388991	1	47	0.0	-57.59	392.50	4.82	-52.77
COC1=CC=C([N+](=O)[O-])C=C1C(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004388992	1	46	0.0	-48.65	376.92	7.93	-40.72
COC1=CC=C(CC(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C=C1F	REAL300004388993	1	47	0.0	-52.87	379.74	7.83	-45.04
CC(C)CC1=CC=C(CC(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C=C1	REAL300004388994	1	55	0.0	-47.28	425.16	11.15	-36.13
O=C([O-])C1=CC=C(N2CCN(C(=O)C3=CC=CN3)CC2)[NH+]=C1	REAL300004388995	1	38	0.0	-48.45	303.21	5.75	-42.70
CC1=CC=NN1C1=CC=C(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C=C1	REAL300004388996	1	50	0.0	-51.21	394.71	8.95	-42.26
O=C([O-])C1=CC=C(N2CCN(C(=O)CC3CCS(=O)(=O)C3)CC2)[NH+]=C1	REAL300004388997	1	46	0.0	-57.98	366.45	4.11	-53.87
O=C([O-])C1=CC=C(N2CCN(C(=O)C3=CC=CC(N4CCCC4=O)=C3)CC2)[NH+]=C1	REAL300004388998	1	51	0.0	-57.28	395.13	8.49	-48.79
O=C([O-])C1=CC=C(N2CCN(C(=O)C3=CC4=CC=CC=C4OC3)CC2)[NH+]=C1	REAL300004388999	1	46	0.0	-47.86	369.87	8.08	-39.78
CN1C=C(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C=N1	REAL300004389000	1	40	0.0	-51.79	321.25	5.13	-46.66
O=C([O-])C1=CC=C(N2CCN(C(=O)C3=CN(CC4=CC=CC=C4)N=C3)CC2)[NH+]=C1	REAL300004389001	1	50	0.0	-47.68	402.62	8.99	-38.69
O=C([O-])C1=CC=C(N2CCN(C(=O)C3=CN(C4=CC=CC=C4)N=C3)CC2)[NH+]=C1	REAL300004389002	1	47	0.0	-48.03	377.16	8.53	-39.50
O=C([O-])C1=CC=C(N2CCN(C(=O)C3=CC=C4OCCOC4=C3)CC2)[NH+]=C1	REAL300004389003	1	46	0.0	-49.21	362.23	6.52	-42.69
O=C([O-])C1=CC=C(N2CCN(C(=O)C3=CSC=C3)CC2)[NH+]=C1	REAL300004389004	1	37	0.0	-45.61	309.54	6.45	-39.16
CC1=NOC(C(C)C)=C1C(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004389005	1	48	0.0	-46.77	384.95	7.91	-38.86
CCOC1=CC=CC=C1CCC(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004389006	1	53	0.0	-46.64	415.57	9.56	-37.08
CC(C)(C)C1=CC=C(CCC(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C=C1	REAL300004389007	1	58	0.0	-45.46	441.57	11.57	-33.89
COC1=CC=C(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C(F)=C1	REAL300004389008	1	44	0.0	-48.31	355.30	6.80	-41.51
COC1=CC=C(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C2=CC=CC=C12	REAL300004389009	1	50	0.0	-47.29	391.96	9.22	-38.07
CC(CC(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1)NC(=O)C1=CC=CC=C1	REAL300004389010	1	53	0.0	-56.78	419.81	8.03	-48.75
CC(C)C1=CC=C(OCC(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C=C1	REAL300004389011	1	53	0.0	-51.02	413.11	10.32	-40.70
CC(=O)NCC1=CC=C(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C=C1	REAL300004389012	1	50	0.0	-52.33	400.74	6.43	-45.90
CC(=O)NC1=CC=C(CC(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C=C1	REAL300004389013	1	50	0.0	-54.11	400.39	7.33	-46.78
CC(C)(C)C1=CC=CC=C1OCC(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004389014	1	56	0.0	-49.57	424.07	10.88	-38.69
O=C([O-])C1=CC=C(N2CCN(C(=O)C3CCS(=O)(=O)C3)CC2)[NH+]=C1	REAL300004389015	1	43	0.0	-57.19	346.66	3.28	-53.91
CC1=CC2=CC=CC=C2N1CC(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004389016	1	50	0.0	-53.29	396.25	10.32	-42.97
O=C([O-])C1=CC=C(N2CCN(C(=O)CC3CCCO3)CC2)[NH+]=C1	REAL300004389017	1	44	0.0	-49.08	340.08	6.46	-42.62
COCCSCC(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004389018	1	44	0.0	-48.73	362.16	5.88	-42.85
O=C([O-])C1=CC=C(N2CCN(C(=O)CN3CCCCCCC3=O)CC2)[NH+]=C1	REAL300004389019	1	53	0.0	-50.90	388.69	8.24	-42.66
CN1C(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)=CC(Cl)=C1Cl	REAL300004389020	1	41	0.0	-45.21	355.31	7.69	-37.52
O=C([O-])C1=CC=C(N2CCN(C(=O)CCN3CCCS3(=O)=O)CC2)[NH+]=C1	REAL300004389021	1	48	0.0	-55.66	387.43	3.75	-51.91
CCCOC1=CC=C(C=CC(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C=C1	REAL300004389022	1	54	0.0	-47.85	425.60	9.98	-37.87
O=C([O-])C1=CC=C(N2CCN(C(=O)CC3CCOCC3)CC2)[NH+]=C1	REAL300004389023	1	47	0.0	-46.50	354.85	6.32	-40.18
CC(=CC(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1)C1=CC=CC=C1	REAL300004389024	1	47	0.0	-44.13	372.74	9.70	-34.43
O=C([O-])C1=CC=C(N2CCN(C(=O)C3CCCC4=CC=CC=C43)CC2)[NH+]=C1	REAL300004389025	1	50	0.0	-47.20	381.16	10.06	-37.14
CC(C(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1)S(C)(=O)=O	REAL300004389026	1	42	0.0	-62.40	339.51	3.14	-59.26
CSC(C)C(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004389027	1	40	0.0	-48.76	322.29	6.31	-42.45
CCSCCC(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004389028	1	43	0.0	-45.01	350.16	7.58	-37.43
O=C([O-])C1=CC=C(N2CCN(C(=O)CS(=O)(=O)C3CCCC3)CC2)[NH+]=C1	REAL300004389029	1	49	0.0	-63.67	388.92	5.33	-58.34
CCCC(=O)N1CSCC1C(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004389030	1	51	0.0	-53.38	400.26	8.35	-45.03
CC(C)OC1=CC=CC=C1CC(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004389031	1	53	0.0	-47.41	412.07	9.35	-38.06
CCC1=CC=C(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)O1	REAL300004389032	1	43	0.0	-44.22	344.13	7.40	-36.82
NC(=O)C1=CC=CC(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)=C1	REAL300004389033	1	44	0.0	-56.89	353.39	4.19	-52.70
C=CCOC1=CC=C(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C=C1	REAL300004389034	1	48	0.0	-47.03	381.66	8.18	-38.85
CC(C)CCC(=O)NCC(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004389035	1	52	0.0	-47.02	403.49	5.94	-41.08
CC1CC(CC(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)CC(C)(C)C1	REAL300004389036	1	58	0.0	-44.78	415.90	10.12	-34.66
CCSC(C(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1)C(C)C	REAL300004389037	1	49	0.0	-47.76	368.97	8.38	-39.38
CCN1N=C(C)C(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)=C1C	REAL300004389038	1	49	0.0	-47.77	389.08	7.31	-40.46
CC(C)CC(C)CC(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004389039	1	51	0.0	-45.00	379.07	8.74	-36.26
CC(C)OC1=CC=CC(C=CC(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)=C1	REAL300004389040	1	54	0.0	-49.12	422.13	9.82	-39.30
O=C([O-])C1=CC=C(N2CCN(C(=O)C3CCC4=CC=CC=C43)CC2)[NH+]=C1	REAL300004389041	1	47	0.0	-47.77	366.80	9.59	-38.18
CN1N=CC(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)=C1C(F)F	REAL300004389042	1	43	0.0	-46.97	349.22	5.78	-41.19
NC1=C(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C=CC=C1[N+](=O)[O-]	REAL300004389043	1	44	0.0	-52.10	356.02	6.29	-45.81
CC(C)C(CC(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1)C1=CC=CC=C1	REAL300004389044	1	55	0.0	-46.73	416.19	10.74	-35.99
CC(C(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1)C1=CC=C2OCCOC2=C1	REAL300004389045	1	52	0.0	-50.10	402.14	7.95	-42.15
CCC(CC(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1)C1=CC=CC=C1	REAL300004389046	1	52	0.0	-46.65	397.51	10.28	-36.37
CC1=C(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)SC(CC(C)C)=N1	REAL300004389047	1	51	0.0	-46.06	404.57	7.87	-38.19
CC1=CC(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)=C(C)N1CC1CC1	REAL300004389048	1	54	0.0	-44.21	417.34	10.71	-33.50
O=C([O-])C1=CC=C(N2CCN(C(=O)C3=COC(C4=CC=CC=C4)=N3)CC2)[NH+]=C1	REAL300004389049	1	46	0.0	-43.03	376.24	7.11	-35.92
O=C([O-])C1=CC=C(N2CCN(C(=O)C(=O)NCCCC3=CC=CC=C3)CC2)[NH+]=C1	REAL300004389050	1	53	0.0	-42.70	422.70	7.46	-35.24
CCOC1=CC=C(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C=C1OC	REAL300004389051	1	51	0.0	-49.74	397.99	7.48	-42.26
CN(C)C1=CC=C(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C=C1[N+](=O)[O-]	REAL300004389052	1	50	0.0	-56.07	399.16	8.66	-47.41
CC(C)C1=CC=C(C=CC(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C=C1	REAL300004389053	1	53	0.0	-46.41	412.98	10.86	-35.55
CC1=CC=C(OCC(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C(C)=C1	REAL300004389054	1	50	0.0	-50.90	394.37	9.74	-41.16
CCCC1=C(C)SC(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)=C1	REAL300004389055	1	49	0.0	-45.20	390.46	9.17	-36.03
CN(C)C1=CC=C([N+](=O)[O-])C=C1C(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004389056	1	50	0.0	-46.68	401.84	8.23	-38.45
O=C([O-])C1=CC=C(N2CCN(C(=O)C3=CC4=CC=CC=C4N3)CC2)[NH+]=C1	REAL300004389057	1	44	0.0	-47.40	349.92	7.88	-39.52
CC1=C(C)SC(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)=C1	REAL300004389058	1	43	0.0	-44.83	350.81	7.82	-37.01
CCC1=C(C)SC(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)=C1	REAL300004389059	1	46	0.0	-45.24	368.97	8.41	-36.83
CC(C)CCC(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004389060	1	45	0.0	-45.93	344.52	7.51	-38.42
CS(=O)(=O)N1CCCC1C(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004389061	1	48	0.0	-59.62	377.36	4.63	-54.99
O=C([O-])C1=CC=C(N2CCN(C(=O)COC3=CC=CC(Cl)=C3)CC2)[NH+]=C1	REAL300004389062	1	44	0.0	-53.30	369.63	8.87	-44.43
O=C([O-])C1=CC=C(N2CCN(C(=O)C3=CC=C(OC4CCCC4)C=C3)CC2)[NH+]=C1	REAL300004389063	1	54	0.0	-45.62	413.77	9.62	-36.00
CCCOC1=CC=CC(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)=C1	REAL300004389064	1	50	0.0	-48.22	390.37	8.38	-39.84
CC(SCC1=CC=CC=C1)C(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004389065	1	50	0.0	-49.83	403.73	10.25	-39.58
CC(C)C1=CC=C(SCC(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C=C1	REAL300004389066	1	53	0.0	-49.36	422.71	10.89	-38.47
O=C([O-])C1=CC=C(N2CCN(C(=O)COC3=CC=C(F)C=C3F)CC2)[NH+]=C1	REAL300004389067	1	44	0.0	-56.25	365.53	8.49	-47.76
O=C([O-])C1=CC=C(N2CCN(C(=O)CCN3C=CC=CC3=O)CC2)[NH+]=C1	REAL300004389068	1	46	0.0	-54.15	369.17	7.51	-46.64
O=C([O-])C1=CC=C(N2CCN(C(=O)C3=COC(Br)=C3)CC2)[NH+]=C1	REAL300004389069	1	37	0.0	-45.26	322.08	6.18	-39.08
CC(C)CC1=NNC(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)=C1	REAL300004389070	1	49	0.0	-46.52	381.95	6.91	-39.61
CC1=CC(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)=CC=C1N1C=NN=N1	REAL300004389071	1	48	0.0	-51.82	387.90	8.55	-43.27
O=C([O-])C1=CC=C(N2CCN(C(=O)C(C3=CC=CC=C3)N3C=CC=N3)CC2)[NH+]=C1	REAL300004389072	1	50	0.0	-44.14	396.03	9.34	-34.80
O=C([O-])C1=CC=C(N2CCN(C(=O)C=C3CCCCC3)CC2)[NH+]=C1	REAL300004389073	1	47	0.0	-43.66	353.66	8.71	-34.95
COC1=CC=CC(Cl)=C1C(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004389074	1	44	0.0	-46.69	368.46	7.35	-39.34
CC1=CC=C2OC(C(=O)N3CCN(C4=CC=C(C(=O)[O-])C=[NH+]4)CC3)=CC2=C1	REAL300004389075	1	46	0.0	-44.28	369.11	8.86	-35.42
O=C([O-])C1=CC=C(N2CCN(C(=O)CCC3=CC(F)=CC=C3F)CC2)[NH+]=C1	REAL300004389076	1	46	0.0	-46.51	377.27	9.35	-37.16
O=C([O-])C1=CC=C(N2CCN(C(=O)CCN3C=C([N+](=O)[O-])C=N3)CC2)[NH+]=C1	REAL300004389077	1	45	0.0	-50.66	376.54	7.13	-43.53
CC1=C(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)OC2=C(C)C=CC=C12	REAL300004389078	1	49	0.0	-44.05	386.45	9.41	-34.64
CC(C)(CC(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1)C1=CC=CC=C1	REAL300004389079	1	52	0.0	-45.93	389.37	9.99	-35.94
CC(C)(C)C(=O)N1CCCC1C(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004389080	1	56	0.0	-54.14	410.44	8.06	-46.08
CC12CCC(=O)N1C(C(=O)N1CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC1)CS2	REAL300004389081	1	49	0.0	-54.89	381.77	7.90	-46.99
CC1=CC=CC(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)=N1	REAL300004389082	1	42	0.0	-43.37	335.56	7.05	-36.32
O=C([O-])C1=CC=C(N2CCN(C(=O)CCC(=O)NC3CCCC3)CC2)[NH+]=C1	REAL300004389083	1	53	0.0	-46.08	409.09	6.78	-39.30
CC1=CC=C(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C=C1	REAL300004389084	1	43	0.0	-45.47	341.03	8.10	-37.37
CC1=CC=C(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C(O)=C1	REAL300004389085	1	44	0.0	-45.70	352.76	5.62	-40.08
CC(C)C1=CC=C(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C=C1	REAL300004389086	1	49	0.0	-45.16	379.78	9.34	-35.82
O=C([O-])C1=CC=C(N2CCN(C(=O)C3CCCCO3)CC2)[NH+]=C1	REAL300004389087	1	44	0.0	-49.66	333.39	6.59	-43.07
CC1=CC(C)=C(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C(C)=C1	REAL300004389088	1	49	0.0	-44.90	383.94	9.33	-35.57
O=C([O-])C1=CC=C(N2CCN(C(=O)C3OCCC4=CC=CC=C43)CC2)[NH+]=C1	REAL300004389089	1	48	0.0	-49.29	367.25	8.78	-40.51
O=C([O-])C1=CC=C(N2CCN(C(=O)C3=CC=C(Cl)O3)CC2)[NH+]=C1	REAL300004389090	1	37	0.0	-42.63	317.78	6.40	-36.23
COC1=CC=CC=C1C(C)(C)C(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004389091	1	53	0.0	-44.02	383.91	8.77	-35.25
O=C([O-])C1=CC=C(N2CCN(C(=O)CN3C=CC([N+](=O)[O-])=N3)CC2)[NH+]=C1	REAL300004389092	1	42	0.0	-64.70	354.66	7.50	-57.20
CCOCCC1(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)CCCC1	REAL300004389093	1	56	0.0	-45.38	410.70	7.93	-37.45
CC1=CC(CCCC(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)=C(C)S1	REAL300004389094	1	52	0.0	-48.76	416.60	10.42	-38.34
O=C([O-])C1=CC=C(N2CCN(C(=O)CC3CCCCCC3)CC2)[NH+]=C1	REAL300004389095	1	52	0.0	-45.15	375.52	9.10	-36.05
CC1=CC=C2CC(C(=O)N3CCN(C4=CC=C(C(=O)[O-])C=[NH+]4)CC3)SC2=C1	REAL300004389096	1	48	0.0	-45.72	387.58	10.10	-35.62
NC1=CC=C(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C=C1[N+](=O)[O-]	REAL300004389097	1	44	0.0	-55.72	357.34	6.09	-49.63
O=C([O-])C1=CC=C(N2CCN(C(=O)CC34CC5CC(CC(C5)C3)C4)CC2)[NH+]=C1	REAL300004389098	1	57	0.0	-44.39	398.94	10.34	-34.05
O=C([O-])C1=CC=C(N2CCN(C(=O)CC3=CSC=C3)CC2)[NH+]=C1	REAL300004389099	1	40	0.0	-47.86	333.96	7.39	-40.47
COC1=CC2=CC=CC=C2C=C1C(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004389100	1	50	0.0	-48.00	394.74	9.58	-38.42
CC(C)(C)C1CCC(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)CC1	REAL300004389101	1	58	0.0	-44.45	403.90	9.59	-34.86
CC(C)COC1=CC=C(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C=C1	REAL300004389102	1	53	0.0	-46.54	410.36	9.08	-37.46
CCCOC1=CC=C(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C=C1	REAL300004389103	1	50	0.0	-46.69	391.66	8.44	-38.25
CCC(OC1=CC=CC=C1)C(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004389104	1	50	0.0	-51.17	380.88	9.20	-41.97
O=C([O-])C1=CC=C(N2CCN(C(=O)COC3=CC=CC4=CC=CC=C43)CC2)[NH+]=C1	REAL300004389105	1	50	0.0	-52.90	397.96	10.68	-42.22
O=C([O-])C1=CC=C(N2CCN(C(=O)C3(C4=CC=CC=C4)CCCC3)CC2)[NH+]=C1	REAL300004389106	1	53	0.0	-44.18	389.35	10.42	-33.76
CCC1=CC=CC(OCC(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)=C1	REAL300004389107	1	50	0.0	-51.37	395.78	9.80	-41.57
CCC1=CC=C2C(CC(=O)N3CCN(C4=CC=C(C(=O)[O-])C=[NH+]4)CC3)=COC2=C1	REAL300004389108	1	52	0.0	-51.56	414.76	10.24	-41.32
CSC1=CC=CC=C1C(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004389109	1	44	0.0	-46.66	358.93	8.43	-38.23
CC(C)C1=CC=CC=C1OCC(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004389110	1	53	0.0	-50.75	411.53	10.35	-40.40
CC1=CC=C(CC(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C=C1C	REAL300004389111	1	49	0.0	-47.96	382.42	9.67	-38.29
CC1=CC=C(SCC(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C(C)=C1	REAL300004389112	1	50	0.0	-49.23	402.40	10.18	-39.05
CC12CC3CC(C)(C1)CC(C(=O)N1CCN(C4=CC=C(C(=O)[O-])C=[NH+]4)CC1)(C3)C2	REAL300004389113	1	60	0.0	-46.44	415.34	10.05	-36.39
O=C([O-])C1=CC=C(N2CCN(C(=O)CSCC3=CC=C(F)C=C3)CC2)[NH+]=C1	REAL300004389114	1	47	0.0	-51.42	394.82	9.91	-41.51
CC(NC(=O)OC(C)(C)C)C(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004389115	1	53	0.0	-46.63	406.84	5.20	-41.43
CC(C)(C)OC(=O)NCC(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004389116	1	50	0.0	-47.17	388.34	4.51	-42.66
CCCC(CCC)C(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004389117	1	51	0.0	-45.68	378.27	8.56	-37.12
O=C([O-])C1=CC=C(N2CCN(C(=O)CC3=CC=CC=C3C(F)(F)F)CC2)[NH+]=C1	REAL300004389118	1	46	0.0	-47.11	373.00	9.12	-37.99
CC1(C)C(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C1(C)C	REAL300004389119	1	49	0.0	-43.99	364.61	8.34	-35.65
O=C([O-])C1=CC=C(N2CCN(C(=O)C3CC4=CC=CC=C43)CC2)[NH+]=C1	REAL300004389120	1	44	0.0	-46.66	347.02	8.86	-37.80
O=C([O-])C1=CC=C(N2CCN(C(=O)CC3=CSC4=CC=CC=C34)CC2)[NH+]=C1	REAL300004389121	1	46	0.0	-50.33	380.33	9.80	-40.53
CC(C)(C)OC(=O)NC(C)(C)C(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004389122	1	56	0.0	-45.56	413.32	6.58	-38.98
O=C([O-])C1=CC=C(N2CCN(C(=O)C3CCCCCC3)CC2)[NH+]=C1	REAL300004389123	1	49	0.0	-45.49	356.38	8.24	-37.25
CN(CC(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1)C(=O)OC(C)(C)C	REAL300004389124	1	53	0.0	-51.07	409.09	7.40	-43.67
O=C([O-])C1=CC=C(N2CCN(C(=O)CCC(F)(F)F)CC2)[NH+]=C1	REAL300004389125	1	39	0.0	-46.10	323.62	6.63	-39.47
O=C([O-])C1=CC=C(N2CCN(C(=O)C3=C4NC=CC4=CC=C3)CC2)[NH+]=C1	REAL300004389126	1	44	0.0	-46.65	351.39	7.46	-39.19
O=C([O-])C1=CC=C(N2CCN(C(=O)CC3=CC=C4OCOC4=C3)CC2)[NH+]=C1	REAL300004389127	1	46	0.0	-52.79	370.07	7.13	-45.66
O=C([O-])C1=CC=C(N2CCN(C(=O)C3=CC=C4OCCC4=C3)CC2)[NH+]=C1	REAL300004389128	1	45	0.0	-47.23	354.59	7.25	-39.98
CC1=CC=CC(C)=C1C(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004389129	1	46	0.0	-45.02	362.53	8.68	-36.34
CC(C)C(C(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1)C1=CC=CC=C1	REAL300004389130	1	52	0.0	-46.81	398.66	9.98	-36.83
O=C([O-])C1=CC=C(N2CCN(C(=O)CC3CCC3)CC2)[NH+]=C1	REAL300004389131	1	43	0.0	-46.03	331.76	7.53	-38.50
COC1=CC=CC(F)=C1C(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004389132	1	44	0.0	-47.81	358.97	6.98	-40.83
CC(OC1=CC=CC=C1F)C(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004389133	1	47	0.0	-55.95	372.11	8.72	-47.23
CC(C)SCC(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004389134	1	43	0.0	-48.36	346.76	7.44	-40.92
CCCCSCC(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004389135	1	46	0.0	-48.38	371.49	8.39	-39.99
CC(C)SC1=CC=C(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C=C1	REAL300004389136	1	50	0.0	-46.58	395.15	9.71	-36.87
CCC(OC1CCCCC1)C(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004389137	1	56	0.0	-47.75	415.93	9.65	-38.10
CC1=C(C2CC2C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)SC=C1	REAL300004389138	1	47	0.0	-46.34	374.01	9.46	-36.88
CS(=O)(=O)CC1(CC(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)CC1	REAL300004389139	1	49	0.0	-49.06	393.64	5.28	-43.78
CC1=CC=C(F)C(OCC(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)=C1	REAL300004389140	1	47	0.0	-55.39	380.56	9.12	-46.27
CC1=NN(C)C(C)=C1OCC(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004389141	1	50	0.0	-52.62	400.83	7.30	-45.32
O=C([O-])C1=CC=C(N2CCN(C(=O)C=CSCC3=CC=CO3)CC2)[NH+]=C1	REAL300004389142	1	45	0.0	-46.65	380.58	8.36	-38.29
COC1=CC=C(OCC(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C=C1C	REAL300004389143	1	51	0.0	-52.88	402.45	8.39	-44.49
CCC(CC)N1N=CC=C1C(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004389144	1	52	0.0	-46.44	397.07	8.22	-38.22
CSCCC(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004389145	1	40	0.0	-45.24	328.69	6.69	-38.55
CSCC1=CC=C(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C=C1	REAL300004389146	1	47	0.0	-46.02	384.97	9.30	-36.72
CC(=CC(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1)C1CC1	REAL300004389147	1	44	0.0	-43.95	340.49	8.17	-35.78
O=C([O-])C1=CC=C(N2CCN(C(=O)C=C3CCCC3)CC2)[NH+]=C1	REAL300004389148	1	44	0.0	-44.66	337.72	8.02	-36.64
CC1=NN(C)C(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)=C1[N+](=O)[O-]	REAL300004389149	1	45	0.0	-49.91	377.95	6.62	-43.29
CCS(=O)(=O)CC(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004389150	1	42	0.0	-63.47	346.95	3.37	-60.10
CC1=NN(C2=CC=CC(C(=O)N3CCN(C4=CC=C(C(=O)[O-])C=[NH+]4)CC3)=C2)C=C1	REAL300004389151	1	50	0.0	-46.46	399.14	9.19	-37.27
C[C@@H](NC(=O)OC(C)(C)C)C(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004389152	1	53	0.0	-46.66	406.62	5.20	-41.46
COC1=CC=CC(C(C)C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)=C1	REAL300004389153	1	50	0.0	-47.75	387.16	8.10	-39.65
C=CCCOCC(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004389154	1	44	0.0	-49.25	352.85	7.16	-42.09
CC(C)CCOCC(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004389155	1	49	0.0	-49.16	379.10	7.89	-41.27
CC1=NC([N+](=O)[O-])=CN1CC(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004389156	1	45	0.0	-65.55	376.05	8.94	-56.61
CC1CCCCC1CC(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004389157	1	52	0.0	-45.34	380.83	9.20	-36.14
CCOC(C(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1)C1=CC=CC=C1	REAL300004389158	1	50	0.0	-49.74	392.45	9.21	-40.53
CC(C)OCC(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004389159	1	43	0.0	-49.38	338.81	6.54	-42.84
CCC(OC)C(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004389160	1	43	0.0	-49.32	327.59	5.91	-43.41
CC1=CC=CC(F)=C1C(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004389161	1	43	0.0	-46.89	349.32	8.17	-38.72
COC(C)CC(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004389162	1	43	0.0	-47.02	336.77	6.03	-40.99
CS(=O)(=O)CCCC(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004389163	1	45	0.0	-61.58	369.10	3.78	-57.80
O=C([O-])C1=CC=C(N2CCN(C(=O)C3=CC=C4COCC4=C3)CC2)[NH+]=C1	REAL300004389164	1	45	0.0	-47.76	354.71	6.69	-41.07
O=C([O-])C1=CC=C(N2CCN(C(=O)C3=CC=C(N4C=NN=C4)C=C3)CC2)[NH+]=C1	REAL300004389165	1	46	0.0	-55.19	368.28	10.31	-44.88
CN1C=C(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C(C2CCCCC2)=N1	REAL300004389166	1	56	0.0	-50.00	425.56	8.96	-41.04
CN1C=C(CCC(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C2=CC=CC=C21	REAL300004389167	1	53	0.0	-48.09	419.75	11.04	-37.05
COC1=CC=C(CC(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C(Cl)=C1	REAL300004389168	1	47	0.0	-48.76	387.39	8.15	-40.61
O=C([O-])C1=CC=C(N2CCN(C(=O)COC3=CC=C4CCCCC4=C3)CC2)[NH+]=C1	REAL300004389169	1	54	0.0	-51.44	415.65	10.88	-40.56
O=C([O-])C1=CC=C(N2CCN(C(=O)C3CC34CCCC3=CC=CC=C34)CC2)[NH+]=C1	REAL300004389170	1	54	0.0	-47.98	401.91	11.14	-36.84
CCC1(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)CCCC1	REAL300004389171	1	49	0.0	-45.30	354.35	8.06	-37.24
O=C([O-])C1=CC=C(N2CCN(C(=O)CC3=NN(C4=CC=CC=C4)C=C3)CC2)[NH+]=C1	REAL300004389172	1	50	0.0	-54.78	402.04	9.61	-45.17
CN1C=C(C=CC(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C2=CC=CC=C21	REAL300004389173	1	51	0.0	-51.54	407.61	10.71	-40.83
CCCN1N=C(C)C(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)=C1C	REAL300004389174	1	52	0.0	-47.59	411.41	8.08	-39.51
CC(C(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1)C1=CC2=CC=CC=C2O1	REAL300004389175	1	49	0.0	-53.57	389.48	10.11	-43.46
O=C([O-])C1=CC=C(N2CCN(C(=O)C3=CC=C(F)C=C3OC(F)F)CC2)[NH+]=C1	REAL300004389176	1	44	0.0	-49.73	365.99	7.43	-42.30
CC1=CC=C(OCCCC(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C=C1C	REAL300004389177	1	56	0.0	-50.65	433.74	10.04	-40.61
CC1=CC=C(CC(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)O1	REAL300004389178	1	43	0.0	-50.74	346.66	7.40	-43.34
CC1=CC=C2NC=C(CCC(=O)N3CCN(C4=CC=C(C(=O)[O-])C=[NH+]4)CC3)C2=C1	REAL300004389179	1	53	0.0	-47.97	418.69	9.98	-37.99
COC1=CC=C(C(C)C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C=C1OC	REAL300004389180	1	54	0.0	-51.54	416.38	8.01	-43.53
CC(C)(C)OC(=O)NCCCC(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004389181	1	56	0.0	-49.66	431.97	5.99	-43.67
O=C([O-])C1=CC=C(N2CCN(C(=O)C3=CC([N+](=O)[O-])=CN3)CC2)[NH+]=C1	REAL300004389182	1	40	0.0	-56.70	333.39	6.50	-50.20
COC1=CC=C(Cl)C=C1CC(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004389183	1	47	0.0	-47.92	389.03	8.31	-39.61
CCCCC1=CC=C(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C=C1	REAL300004389184	1	52	0.0	-45.20	405.50	10.43	-34.77
CC(=O)C1=C(C)OC(CCC(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)=C1	REAL300004389185	1	51	0.0	-49.78	409.04	8.74	-41.04
CCN1C=C(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C2=CC=CC=C21	REAL300004389186	1	50	0.0	-50.02	396.60	10.08	-39.94
CN1C=C([N+](=O)[O-])C=C1C(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004389187	1	43	0.0	-48.43	351.79	7.58	-40.85
COC1=CC(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)=CC2=C1OC(C)C2	REAL300004389188	1	52	0.0	-50.39	405.84	7.31	-43.08
CN1C=C(Cl)C=C1C(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004389189	1	41	0.0	-44.85	338.67	7.37	-37.48
CC1=CC=C(CCC(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C=C1Cl	REAL300004389190	1	49	0.0	-46.30	400.84	10.34	-35.96
CCC(C)C1=CC=CC=C1OCC(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004389191	1	56	0.0	-50.65	429.99	11.00	-39.65
COC1=CC(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)=CC([N+](=O)[O-])=C1	REAL300004389192	1	46	0.0	-50.61	376.52	7.38	-43.23
O=C([O-])C1=CC=C(N2CCN(C(=O)C3CSC4=CC=CC=C43)CC2)[NH+]=C1	REAL300004389193	1	45	0.0	-49.13	359.33	8.95	-40.18
CCC1=CC=C(C(C)CC(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C=C1	REAL300004389194	1	55	0.0	-45.51	421.71	11.12	-34.39
CCC(OC1=CC=CC=C1C)C(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004389195	1	53	0.0	-51.06	400.58	9.92	-41.14
CSCC1=CC(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)=CC=C1F	REAL300004389196	1	47	0.0	-48.48	391.03	9.34	-39.14
O=C([O-])C1=CC=C(N2CCN(C(=O)C3(CC4=CC=CC=C4)CCC3)CC2)[NH+]=C1	REAL300004389197	1	53	0.0	-47.74	398.54	10.47	-37.27
CCC1=NOC(CC)=C1CC(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004389198	1	51	0.0	-52.92	402.96	8.73	-44.19
O=C([O-])C1=CC=C(N2CCN(C(=O)C3(CC4=CC=CC=C4)CC3)CC2)[NH+]=C1	REAL300004389199	1	50	0.0	-47.82	393.22	10.39	-37.43
COC1=CC=CC(OC)=C1CC(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004389200	1	51	0.0	-47.99	400.29	7.17	-40.82
CC(C)CC1(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)CCC1	REAL300004389201	1	52	0.0	-44.98	374.87	8.61	-36.37
CC(C(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1)C1=CC=CC(Cl)=C1	REAL300004389202	1	46	0.0	-49.21	374.41	9.32	-39.89
CCC(OC1CCCC(C)C1)C(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004389203	1	59	0.0	-48.69	429.24	10.14	-38.55
COC1=CC=C(C(C)CC(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C=C1	REAL300004389204	1	53	0.0	-47.46	408.30	8.97	-38.49
COC1=CC=C(CC(C)C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C=C1	REAL300004389205	1	53	0.0	-46.70	409.18	8.79	-37.91
COC1=CC=C(C(C)(C)C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C=C1	REAL300004389206	1	53	0.0	-44.09	389.76	8.36	-35.73
CC(C)(C)OC1=CC=C(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C=C1	REAL300004389207	1	53	0.0	-47.12	397.65	8.49	-38.63
CCCC(O)(CCC)CC(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004389208	1	55	0.0	-48.30	405.24	7.39	-40.91
COC1=CC=CC(C(C)CC(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)=C1	REAL300004389209	1	53	0.0	-47.92	408.31	8.96	-38.96
COCCC1(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)CCCC1	REAL300004389210	1	53	0.0	-44.67	387.93	7.13	-37.54
O=C([O-])C1=CC=C(N2CCN(C(=O)C3=CC=CC(N4C=CN=N4)=C3)CC2)[NH+]=C1	REAL300004389211	1	46	0.0	-58.24	372.00	7.33	-50.91
O=C([O-])C1=CC=C(N2CCN(C(=O)C3CC34CCOCC4)CC2)[NH+]=C1	REAL300004389212	1	48	0.0	-46.50	363.73	6.92	-39.58
O=C([O-])C1=CC=C(N2CCN(C(=O)CC3CCSCC3)CC2)[NH+]=C1	REAL300004389213	1	47	0.0	-47.01	363.74	8.39	-38.62
CC1=CC=C(CCCC(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)S1	REAL300004389214	1	49	0.0	-48.54	398.98	9.91	-38.63
O=C([O-])C1=CC=C(N2CCN(C(=O)CC(O)C3=CC=CC(F)=C3)CC2)[NH+]=C1	REAL300004389215	1	47	0.0	-50.96	378.68	7.01	-43.95
CCC(OC1=CC=CC(C)=C1)C(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004389216	1	53	0.0	-51.11	402.28	9.86	-41.25
O=C([O-])C1=CC=C(N2CCN(C(=O)C3=CC=C(N4C=CN=N4)C=C3)CC2)[NH+]=C1	REAL300004389217	1	46	0.0	-56.26	370.85	7.19	-49.07
COCCC1(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)CCC1	REAL300004389218	1	50	0.0	-45.87	376.37	6.52	-39.35
CC(OC1=CC=C2CCCC2=C1)C(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004389219	1	54	0.0	-51.57	412.43	10.62	-40.95
CC1=C(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C=NN1C(C)(C)C	REAL300004389220	1	52	0.0	-45.76	393.27	7.43	-38.33
CC(SC1=CC=CC=C1)C(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004389221	1	47	0.0	-47.56	384.82	9.58	-37.98
CNC1=CC=C(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C=C1[N+](=O)[O-]	REAL300004389222	1	47	0.0	-55.54	377.18	7.06	-48.48
O=C([O-])C1=CC=C(N2CCN(C(=O)CN3CCCS3(=O)=O)CC2)[NH+]=C1	REAL300004389223	1	45	0.0	-55.62	366.60	3.20	-52.42
CC1=C(C)OC(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)=C1	REAL300004389224	1	43	0.0	-44.75	341.92	7.09	-37.66
CC(C)(C)OC(=O)NC1(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)CC1	REAL300004389225	1	54	0.0	-49.63	419.39	6.48	-43.15
CC1=CC(C)=C(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)N1	REAL300004389226	1	44	0.0	-45.08	350.80	6.62	-38.46
O=C([O-])C1=CC=C(N2CCN(C(=O)CN3C=C([N+](=O)[O-])C=N3)CC2)[NH+]=C1	REAL300004389227	1	42	0.0	-59.82	354.34	6.53	-53.29
CC1=NN(C2=CC=C(C(=O)N3CCN(C4=CC=C(C(=O)[O-])C=[NH+]4)CC3)C=C2)C=C1	REAL300004389228	1	50	0.0	-52.37	397.70	9.14	-43.23
CN1N=CC=C1C=CC(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004389229	1	44	0.0	-50.02	355.38	6.55	-43.47
COC1=CC=C2OCC(C(=O)N3CCN(C4=CC=C(C(=O)[O-])C=[NH+]4)CC3)=CC2=C1	REAL300004389230	1	50	0.0	-46.20	399.08	7.36	-38.84
CC1=CC=C2NC(C(=O)N3CCN(C4=CC=C(C(=O)[O-])C=[NH+]4)CC3)=C(Cl)C2=C1	REAL300004389231	1	47	0.0	-45.48	393.77	8.61	-36.87
O=C([O-])C1=CC=C(N2CCN(C(=O)C3=CC(Br)=CS3)CC2)[NH+]=C1	REAL300004389232	1	37	0.0	-47.12	329.84	6.98	-40.14
CC(C)C1=NN(C)C=C1C(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004389233	1	49	0.0	-50.19	383.94	7.06	-43.13
CC(CC(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1)NC(=O)OC(C)(C)C	REAL300004389234	1	56	0.0	-53.62	429.83	6.49	-47.13
O=C([O-])C1=CC=C(N2CCN(C(=O)CC3=NN(C4=CC=CC=C4)N=C3)CC2)[NH+]=C1	REAL300004389235	1	49	0.0	-56.36	397.69	8.28	-48.08
CC(C)C1=NC=NC=C1C(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004389236	1	47	0.0	-45.99	370.27	7.40	-38.59
O=C([O-])C1=CC=C(N2CCN(C(=O)C3CCCOC3)CC2)[NH+]=C1	REAL300004389237	1	44	0.0	-45.36	334.75	5.45	-39.91
CNC1=CC=C([N+](=O)[O-])C=C1C(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004389238	1	47	0.0	-47.25	379.92	7.12	-40.13
NC1=NC=CN=C1C(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004389239	1	40	0.0	-47.08	327.08	2.90	-44.18
CC1=CC=CC=C1C=CC(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004389240	1	47	0.0	-46.65	370.36	9.47	-37.18
CC1=NN(C2=CC=CC=C2)N=C1C(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004389241	1	49	0.0	-44.91	393.45	8.22	-36.69
O=C([O-])C1=CC=C(N2CCN(C(=O)C3=CC=C4CCCC4=C3)CC2)[NH+]=C1	REAL300004389242	1	47	0.0	-45.37	364.24	9.31	-36.06
CC(C)OCC1=CC=C(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C=C1	REAL300004389243	1	53	0.0	-45.80	416.81	8.88	-36.92
O=C([O-])C1=CC=C(N2CCN(C(=O)CSCC3=CC=CS3)CC2)[NH+]=C1	REAL300004389244	1	44	0.0	-49.99	378.63	8.93	-41.06
COC1=CC2=CC=C(C(=O)N3CCN(C4=CC=C(C(=O)[O-])C=[NH+]4)CC3)C=C2C=C1	REAL300004389245	1	50	0.0	-47.46	392.97	8.90	-38.56
COC1=CC=CC(CCC(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)=C1OC	REAL300004389246	1	54	0.0	-47.82	424.46	8.51	-39.31
O=C([O-])C1=CC=C(N2CCN(C(=O)C3=CC=C4OCCCOC4=C3)CC2)[NH+]=C1	REAL300004389247	1	49	0.0	-50.17	381.66	7.35	-42.82
CCSC1=CC=CC=C1C(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004389248	1	47	0.0	-46.48	380.40	9.29	-37.19
COC1=CC=C(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C=C1F	REAL300004389249	1	44	0.0	-51.01	353.14	6.73	-44.28
COC1=CC=C(SCC(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C=C1	REAL300004389250	1	48	0.0	-51.38	391.97	8.23	-43.15
CCC1=CC=C(C=CC(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C=C1	REAL300004389251	1	50	0.0	-46.49	395.72	10.38	-36.11
CCN1C(C)=CC(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)=C1C	REAL300004389252	1	50	0.0	-44.61	387.74	8.97	-35.64
CCCCCS(=O)(=O)CC(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004389253	1	51	0.0	-63.38	411.45	5.73	-57.65
O=C([O-])C1=CC=C(N2CCN(C(=O)C3=CC4=C(CCOC4)S3)CC2)[NH+]=C1	REAL300004389254	1	45	0.0	-47.20	362.89	6.57	-40.63
CC(C)(C(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1)C1=CC=CC=C1Cl	REAL300004389255	1	49	0.0	-44.35	366.57	9.35	-35.00
COC1=CC=CC=C1CC(C)=CC(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004389256	1	54	0.0	-47.52	420.34	9.92	-37.60
COC(C)(C)C(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004389257	1	43	0.0	-43.98	324.43	5.05	-38.93
CC1=C2NC(C(=O)N3CCN(C4=CC=C(C(=O)[O-])C=[NH+]4)CC3)=CC2=CC=C1	REAL300004389258	1	47	0.0	-47.46	371.08	8.51	-38.95
O=C([O-])C1=CC=C(N2CCN(C(=O)CCC3=CC=CC([N+](=O)[O-])=C3)CC2)[NH+]=C1	REAL300004389259	1	48	0.0	-51.91	393.60	9.91	-42.00
O=C([O-])C1=CC=C(N2CCN(C(=O)C3=CC=C(OC4=CC=CC=C4)O3)CC2)[NH+]=C1	REAL300004389260	1	48	0.0	-44.95	393.46	9.72	-35.23
COC1=CC=CC(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)=C1F	REAL300004389261	1	44	0.0	-52.10	356.32	6.84	-45.26
O=C([O-])C1=CC=C(N2CCN(C(=O)C3=CC=C4SC=CC4=C3)CC2)[NH+]=C1	REAL300004389262	1	43	0.0	-46.19	356.59	8.78	-37.41
O=C([O-])C1=CC=C(N2CCN(C(=O)C3=CC=CC=C3CN3C=NC=N3)CC2)[NH+]=C1	REAL300004389263	1	49	0.0	-48.67	393.49	10.48	-38.19
CC(C)(CC1=CC=CC=C1)C(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004389264	1	52	0.0	-45.66	386.18	9.46	-36.20
O=C([O-])C1=CC=C(N2CCN(C(=O)C=CC3CCOCC3)CC2)[NH+]=C1	REAL300004389265	1	48	0.0	-47.53	370.89	6.92	-40.61
CCC(SC1=CC=CC=C1)C(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004389266	1	50	0.0	-49.07	397.69	9.95	-39.12
O=C([O-])C1=CC=C(N2CCN(C(=O)C3CCS(=O)(=O)CC3)CC2)[NH+]=C1	REAL300004389267	1	46	0.0	-59.60	363.72	3.87	-55.73
CC(OC1CCCC1)C(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004389268	1	50	0.0	-49.08	376.86	8.22	-40.86
O=C([O-])C1=CC=C(N2CCN(C(=O)C3CC4CCC3O4)CC2)[NH+]=C1	REAL300004389269	1	45	0.0	-50.00	339.32	5.76	-44.24
C=CCC(CC=C)C(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004389270	1	47	0.0	-46.27	364.86	8.24	-38.03
CC1CC(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C1	REAL300004389271	1	43	0.0	-45.51	329.34	7.26	-38.25
CC1=CSC=C1C(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004389272	1	40	0.0	-44.92	328.32	7.09	-37.83
O=C([O-])C1=CC=C(N2CCN(C(=O)C3C4CCCC43)CC2)[NH+]=C1	REAL300004389273	1	44	0.0	-45.18	330.75	8.10	-37.08
CC1=CC(F)=C(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C=C1F	REAL300004389274	1	43	0.0	-46.02	352.59	8.38	-37.64
CC(C)(C)C1=CC=CC=C1C(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004389275	1	52	0.0	-43.78	380.51	10.12	-33.66
COC1=CSC(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)=C1	REAL300004389276	1	41	0.0	-47.80	338.88	5.68	-42.12
CC1=C(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)CCC1	REAL300004389277	1	44	0.0	-44.69	331.88	7.65	-37.04
CCC1(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)COC1	REAL300004389278	1	44	0.0	-48.50	334.22	4.95	-43.55
CC(OC1CCCCCC1)C(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004389279	1	56	0.0	-49.07	407.67	9.33	-39.74
O=C([O-])C1=CC=C(N2CCN(C(=O)C=CC3CCCCC3)CC2)[NH+]=C1	REAL300004389280	1	50	0.0	-45.21	379.95	9.31	-35.90
CC(C)N1C=NN=C1SCC(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004389281	1	49	0.0	-49.49	402.71	9.53	-39.96
O=C([O-])C1=CC=C(N2CCN(C(=O)C3=CNN=C3C3=CC=C(F)C=C3)CC2)[NH+]=C1	REAL300004389282	1	47	0.0	-52.02	383.39	7.43	-44.59
O=C([O-])C1=CC=C(N2CCN(C(=O)C3=CC4=CC=CN=C4C=C3)CC2)[NH+]=C1	REAL300004389283	1	45	0.0	-49.52	360.88	7.81	-41.71
O=C([O-])C1=CC=C(N2CCN(C(=O)C3CCN(C4=CN=CC=N4)CC3)CC2)[NH+]=C1	REAL300004389284	1	53	0.0	-50.88	405.63	6.29	-44.59
O=C([O-])C1=CC=C(N2CCN(C(=O)C3=CC=C(N4CCOCC4)C=C3)CC2)[NH+]=C1	REAL300004389285	1	53	0.0	-47.17	402.69	6.22	-40.95
O=C([O-])C1=CC=C(N2CCN(C(=O)C3=CC=CC=C3N3CCOCC3)CC2)[NH+]=C1	REAL300004389286	1	53	0.0	-46.54	406.34	7.03	-39.51
O=C([O-])C1=CC=C(N2CCN(C(=O)CC3=CSC4=NC=CN34)CC2)[NH+]=C1	REAL300004389287	1	43	0.0	-57.02	360.90	8.05	-48.97
O=C([O-])C1=CC=C(N2CCN(C(=O)C3=C4NC=NC4=CC(F)=C3)CC2)[NH+]=C1	REAL300004389288	1	43	0.0	-48.60	352.42	7.14	-41.46
O=C([O-])C1=CC=C(N2CCN(C(=O)C3CCC[N@@H+]3CC3=CC=CC=C3)CC2)N=C1	REAL300004389289	0	55	0.0	-75.37	420.90	10.53	-64.84
O=C([O-])C1=CC=C(N2CCN(C(=O)C3CCC[N@H+]3CC3=CC=CC=C3)CC2)N=C1	REAL300004389289	1	55	0.0	-74.32	415.45	10.14	-64.18
CC1=C(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)N=CO1	REAL300004389290	1	39	0.0	-43.36	313.16	4.31	-39.05
COC(=O)NC1=CC=CC(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)=C1	REAL300004389291	1	48	0.0	-54.88	384.30	5.60	-49.28
N#CCC1=CC=C(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C=C1	REAL300004389292	1	44	0.0	-51.12	361.86	8.60	-42.52
CC1=CC(CC(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)=NO1	REAL300004389293	1	42	0.0	-53.19	340.13	6.63	-46.56
O=C([O-])C1=CC=C(N2CCN(C(=O)CN3C=CN=N3)CC2)[NH+]=C1	REAL300004389294	1	39	0.0	-60.52	318.07	4.53	-55.99
O=C([O-])C1=CC=C(N2CCN(C(=O)C3=NN(C4CCCC4)C=C3)CC2)[NH+]=C1	REAL300004389295	1	50	0.0	-43.74	384.49	8.44	-35.30
CC1=CC(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)=NC=N1	REAL300004389296	1	41	0.0	-43.58	330.32	6.94	-36.64
O=C([O-])C1=CC=C(N2CCN(C(=O)C3=CC=CC=C3CN3C=CC=N3)CC2)[NH+]=C1	REAL300004389297	1	50	0.0	-46.88	398.61	9.05	-37.83
CC(C)(C)C1=C(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)SC=N1	REAL300004389298	1	48	0.0	-46.01	377.24	7.81	-38.20
CC1=NC(C2=CC=C(C(=O)N3CCN(C4=CC=C(C(=O)[O-])C=[NH+]4)CC3)C=C2)=NN1	REAL300004389299	1	49	0.0	-50.75	394.52	8.08	-42.67
O=C([O-])C1=CC=C(N2CCN(C(=O)CCC3=NC(C4CCCC4)=NO3)CC2)[NH+]=C1	REAL300004389300	1	54	0.0	-48.04	422.29	7.12	-40.92
O=C([O-])C1=CC=C(N2CCN(C(=O)C3=NNC4=CC=CC=C43)CC2)[NH+]=C1	REAL300004389301	1	43	0.0	-45.88	345.35	6.70	-39.18
O=C([O-])C1=CC=C(N2CCN(C(=O)C3=NNC(=O)C=C3)CC2)[NH+]=C1	REAL300004389302	1	39	0.0	-47.79	319.37	3.63	-44.16
O=C([O-])C1=CC=C(N2CCN(C(=O)C3=C(Cl)N=C4C=CC=CN43)CC2)[NH+]=C1	REAL300004389303	1	43	0.0	-50.34	367.43	8.31	-42.03
O=C([O-])C1=CC=C(N2CCN(C(=O)C3=CC4=NC=CN=C4C=C3)CC2)[NH+]=C1	REAL300004389304	1	44	0.0	-48.09	355.05	5.84	-42.25
COC1=CC=C(O)C(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)=C1	REAL300004389305	1	45	0.0	-47.87	359.76	4.43	-43.44
NC(=O)NC1=CC=CC(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)=C1	REAL300004389306	1	46	0.0	-57.06	366.40	3.45	-53.61
O=C([O-])C1=CC=C(N2CCN(C(=O)C3=CN=CN3C3=CC=CC=C3)CC2)[NH+]=C1	REAL300004389307	1	47	0.0	-47.21	372.84	9.81	-37.40
CCS(=O)C1=CC=CC=C1C(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004389308	1	48	0.0	-53.27	385.87	8.21	-45.06
O=C([O-])C1=CC=C(N2CCN(C(=O)C3=CC=C4OCC(=O)NC4=C3)CC2)[NH+]=C1	REAL300004389309	1	46	0.0	-49.68	369.61	4.63	-45.05
O=C([O-])C1=CC=C(N2CCN(C(=O)CC3=CC=C(O)C=C3)CC2)[NH+]=C1	REAL300004389310	1	44	0.0	-50.66	355.00	5.58	-45.08
N#CC1(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)CCCC1	REAL300004389311	1	44	0.0	-44.26	339.71	6.94	-37.32
CS(=O)CC1=CC=CC(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)=C1	REAL300004389312	1	48	0.0	-53.27	395.26	6.65	-46.62
O=C([O-])C1=CC=C(N2CCN(C(=O)C3=C(N4C=CC=C4)C=CS3)CC2)[NH+]=C1	REAL300004389313	1	45	0.0	-49.29	371.93	9.35	-39.94
CN1N=CC(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)=C1N1C=CC=C1	REAL300004389314	1	48	0.0	-49.09	385.87	8.77	-40.32
O=C([O-])C1=CC=C(N2CCN(C(=O)C3CC4C=CC3C4)CC2)[NH+]=C1	REAL300004389315	1	45	0.0	-44.83	339.42	8.20	-36.63
COC1=NC=CC=C1C(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004389316	1	43	0.0	-49.63	346.27	4.47	-45.16
O=C([O-])C1=CC=C(N2CCN(C(=O)C3=CC4=CNN=C4C=C3)CC2)[NH+]=C1	REAL300004389317	1	43	0.0	-49.88	345.97	6.13	-43.75
O=C([O-])C1=CC=C(N2CCN(C(=O)C3=NOC4=C3CCCCC4)CC2)[NH+]=C1	REAL300004389318	1	49	0.0	-42.37	369.78	8.45	-33.92
CCCN1C=C(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C=N1	REAL300004389319	1	46	0.0	-46.64	364.22	6.75	-39.89
CC1(C)CC1C(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004389320	1	43	0.0	-44.48	330.56	7.41	-37.07
COC1=NC(C)=CC=C1C(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004389321	1	46	0.0	-49.48	367.87	5.08	-44.40
O=C([O-])C1=CC=C(N2CCN(C(=O)C3=CN=C(C4CCCO4)S3)CC2)[NH+]=C1	REAL300004389322	1	47	0.0	-49.87	382.23	5.49	-44.38
O=C([O-])C1=CC=C(N2CCN(C(=O)CSCC(F)(F)F)CC2)[NH+]=C1	REAL300004389323	1	40	0.0	-52.35	347.41	7.24	-45.11
COCC1=NC(C)=C(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)S1	REAL300004389324	1	46	0.0	-46.64	378.85	5.15	-41.49
CC1=C(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C=NN1CC(C)C	REAL300004389325	1	52	0.0	-45.81	401.91	8.03	-37.78
CC1=CC(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)=C2C=NN(C)C2=N1	REAL300004389326	1	48	0.0	-50.69	385.85	7.15	-43.54
CC1CC(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)CCO1	REAL300004389327	1	47	0.0	-47.94	356.88	6.24	-41.70
CC(C)NC(=O)C1=CC=C(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C=C1	REAL300004389328	1	53	0.0	-53.88	416.03	7.30	-46.58
CCC(CC)CC(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004389329	1	48	0.0	-45.29	354.55	7.99	-37.30
CCC(C)C(C)C(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004389330	1	48	0.0	-45.01	356.93	7.76	-37.25
CC1=CSC2=NC=C(C(=O)N3CCN(C4=CC=C(C(=O)[O-])C=[NH+]4)CC3)C(=O)N12	REAL300004389331	1	45	0.0	-52.48	376.07	7.18	-45.30
O=C([O-])C1=CC=C(N2CCN(C(=O)CCNC(=O)C3CCCCC3)CC2)[NH+]=C1	REAL300004389332	1	56	0.0	-56.38	426.24	7.14	-49.24
CC1=NC(C2=CC=CO2)=CC=C1C(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004389333	1	49	0.0	-48.52	394.92	8.06	-40.46
CNC(=O)C1=CC=C(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C=N1	REAL300004389334	1	46	0.0	-50.00	372.50	3.96	-46.04
CN(C)C(=O)C1=CC=C(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C=C1	REAL300004389335	1	50	0.0	-56.33	386.73	6.94	-49.39
CN(C)C(=O)C1=CC=CC(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)=C1	REAL300004389336	1	50	0.0	-57.18	391.23	7.24	-49.94
O=C([O-])C1=CC=C(N2CCN(C(=O)C3=CSC(C4=CN=CC=N4)=N3)CC2)[NH+]=C1	REAL300004389337	1	44	0.0	-44.98	373.97	5.34	-39.64
CN1C=CC=C(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C1=O	REAL300004389338	1	43	0.0	-56.49	348.37	6.38	-50.11
O=C([O-])C1=CC=C(N2CCN(C(=O)C3CCCC4=C3C=CS4)CC2)[NH+]=C1	REAL300004389339	1	47	0.0	-47.79	372.26	9.07	-38.72
CC1=CC=C(C2=CC=C(C(=O)N3CCN(C4=CC=C(C(=O)[O-])C=[NH+]4)CC3)S2)O1	REAL300004389340	1	47	0.0	-47.53	392.97	9.10	-38.43
CC(C(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1)C1=CC=C(Cl)S1	REAL300004389341	1	43	0.0	-48.87	367.15	8.61	-40.26
CCC(C)OC1=CC(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)=CC=N1	REAL300004389342	1	52	0.0	-48.64	409.48	6.81	-41.83
O=C([O-])C1=CC=C(N2CCN(C(=O)C(C3CC3)C3CC3)CC2)[NH+]=C1	REAL300004389343	1	47	0.0	-45.44	365.17	9.11	-36.33
CC1=C(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C=NN1C1CCCC1	REAL300004389344	1	53	0.0	-45.68	405.75	8.55	-37.13
CCC(C)N1N=CC(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)=C1C1CC1	REAL300004389345	1	56	0.0	-44.60	424.40	9.20	-35.40
O=C([O-])C1=CC=C(N2CCN(C(=O)CCOC3CCOCC3)CC2)[NH+]=C1	REAL300004389346	1	51	0.0	-46.49	392.59	5.77	-40.72
CCOC1=CC(Cl)=CC=C1C(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004389347	1	47	0.0	-46.98	388.40	8.52	-38.46
C=CCOC1=CC(OC)=CC=C1C(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004389348	1	52	0.0	-48.45	414.00	7.89	-40.56
C=CCOC1=CC=CN=C1C(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004389349	1	47	0.0	-46.52	375.85	8.55	-37.97
CC1=C(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C=NN1C(C)C	REAL300004389350	1	49	0.0	-45.86	382.97	7.21	-38.65
O=C([O-])C1=CC=C(N2CCN(C(=O)C3=CC=NC=C3Br)CC2)[NH+]=C1	REAL300004389351	1	39	0.0	-47.38	334.92	6.30	-41.08
O=C([O-])C1=CC=C(N2CCN(C(=O)C3=NC4=CC=CC=C4C=C3)CC2)[NH+]=C1	REAL300004389352	1	45	0.0	-43.53	359.90	8.64	-34.89
COC1=CC=C(C(=O)NCC(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C=C1	REAL300004389353	1	51	0.0	-48.95	407.72	5.49	-43.46
O=C([O-])C1=CC=C(N2CCN(C(=O)C3=CC(=O)NC4=CC=CC=C43)CC2)[NH+]=C1	REAL300004389354	1	46	0.0	-49.17	373.44	6.55	-42.62
O=C([O-])C1=CC=C(N2CCN(C(=O)CNC(=O)C3=CC=CS3)CC2)[NH+]=C1	REAL300004389355	1	44	0.0	-47.94	370.47	5.19	-42.75
O=C([O-])C1=CC=C(N2CCN(C(=O)CNC(=O)C3=CC=CC(F)=C3)CC2)[NH+]=C1	REAL300004389356	1	47	0.0	-49.42	384.74	6.26	-43.16
COC1=CC=CC(C(=O)NCC(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)=C1	REAL300004389357	1	51	0.0	-50.14	407.80	5.49	-44.65
CC1=CN(CC2=CC(C(=O)N3CCN(C4=CC=C(C(=O)[O-])C=[NH+]4)CC3)=NO2)N=C1	REAL300004389358	1	49	0.0	-48.13	401.41	7.82	-40.31
CC1(OCC(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)CCC1	REAL300004389359	1	47	0.0	-49.41	361.20	7.63	-41.78
CC(=O)NC1=CC=C(F)C(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)=C1	REAL300004389360	1	47	0.0	-52.39	381.82	6.58	-45.81
CC(C)(CCC(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1)C1=CC=CC=C1	REAL300004389361	1	55	0.0	-48.04	412.90	10.59	-37.45
O=C([O-])C1=CC=C(N2CCN(C(=O)C3=CC=C(C4=CC=CO4)NC3=O)CC2)[NH+]=C1	REAL300004389362	1	47	0.0	-57.24	386.93	6.09	-51.15
CN1N=CC(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)=C1C1CC1	REAL300004389363	1	47	0.0	-46.00	365.55	7.22	-38.78
COC1=NC=NC(OC)=C1C(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004389364	1	46	0.0	-47.31	377.37	2.65	-44.66
O=C([O-])C1=CC=C(N2CCN(C(=O)C3=CC(F)=CC4=CC=CN=C43)CC2)[NH+]=C1	REAL300004389365	1	45	0.0	-48.52	368.01	8.08	-40.44
CC(=CC1=CC=CC=C1Cl)C(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004389366	1	47	0.0	-47.93	387.18	9.80	-38.13
COC1=CC(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)=CC=C1Cl	REAL300004389367	1	44	0.0	-47.86	363.01	7.19	-40.67
CC(=CC1=CC=CC(Cl)=C1)C(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004389368	1	47	0.0	-45.75	388.82	9.88	-35.87
O=C([O-])C1=CC=C(N2CCN(C(=O)C3=CC=NN3C3CCCC3)CC2)[NH+]=C1	REAL300004389369	1	50	0.0	-46.70	381.69	8.10	-38.60
CN1N=CC=C1CCC(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004389370	1	46	0.0	-49.06	365.67	6.79	-42.27
COC1=NOC(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)=C1	REAL300004389371	1	40	0.0	-45.13	328.14	3.04	-42.09
O=C([O-])C1=CC=C(N2CCN(C(=O)CCC3CCC3)CC2)[NH+]=C1	REAL300004389372	1	46	0.0	-45.85	353.72	8.31	-37.54
O=C([O-])C1=CC=C(N2CCN(C(=O)C3=CC=C4C=CNC4=N3)CC2)[NH+]=C1	REAL300004389373	1	43	0.0	-45.07	345.27	7.53	-37.54
O=C([O-])C1=CC=C(N2CCN(C(=O)C3=NN(C4=CC=CC=C4)C=N3)CC2)[NH+]=C1	REAL300004389374	1	46	0.0	-49.91	372.49	9.97	-39.94
O=C([O-])C1=CC=C(N2CCN(C(=O)C3=NC=NC=C3Cl)CC2)[NH+]=C1	REAL300004389375	1	38	0.0	-44.10	321.44	6.85	-37.25
CC1=NC2=C(C(=O)N3CCN(C4=CC=C(C(=O)[O-])C=[NH+]4)CC3)C=CC=C2C=C1	REAL300004389376	1	48	0.0	-50.79	382.09	8.77	-42.02
CC1=NC(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)=C(C)S1	REAL300004389377	1	42	0.0	-41.99	342.44	6.75	-35.24
O=C([O-])C1=CC=C(N2CCN(C(=O)C3COC4=CC=C(F)C=C4C3)CC2)[NH+]=C1	REAL300004389378	1	48	0.0	-47.29	380.88	8.24	-39.05
CC1=CC(Cl)=CC(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)=C1	REAL300004389379	1	43	0.0	-47.04	356.99	8.57	-38.47
CC1=NC(CCCC(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)=CS1	REAL300004389380	1	48	0.0	-50.82	393.15	7.76	-43.06
O=C([O-])C1=CC=C(N2CCN(C(=O)C3=CSC(C4CCCO4)=N3)CC2)[NH+]=C1	REAL300004389381	1	47	0.0	-42.84	382.45	6.28	-36.56
CCOCCC1(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)CCC1	REAL300004389382	1	53	0.0	-45.69	398.22	7.48	-38.21
O=C([O-])C1=CC=C(N2CCN(C(=O)CC3CSCCS3)CC2)[NH+]=C1	REAL300004389383	1	45	0.0	-48.30	366.38	8.30	-40.00
CCC1=NNC(=O)C(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)=C1CC	REAL300004389384	1	51	0.0	-52.87	399.51	6.00	-46.87
COCCC1(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)CC1	REAL300004389385	1	47	0.0	-45.31	368.26	6.48	-38.83
O=C([O-])C1=CC=C(N2CCN(C(=O)CCC3=CC=C4NC=CC4=C3)CC2)[NH+]=C1	REAL300004389386	1	50	0.0	-48.29	396.75	9.28	-39.01
CC1=C(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C=NC2=CC=CC=C21	REAL300004389387	1	48	0.0	-46.37	376.41	8.32	-38.05
CN1N=CC([N+](=O)[O-])=C1C(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004389388	1	42	0.0	-50.77	353.85	5.93	-44.84
COC1=CC(C=CC(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)=CC=C1F	REAL300004389389	1	48	0.0	-51.10	388.49	8.31	-42.79
COC1=C(F)C=CC(F)=C1C(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004389390	1	44	0.0	-45.97	369.21	7.15	-38.82
CC1=CC(Cl)=C(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C=C1C	REAL300004389391	1	46	0.0	-46.07	374.73	9.17	-36.90
O=C([O-])C1=CC=C(N2CCN(C(=O)C3=CN=C4C=CSC4=C3)CC2)[NH+]=C1	REAL300004389392	1	42	0.0	-47.92	350.40	6.85	-41.07
CC(C)OC1=CN=CC(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)=C1	REAL300004389393	1	49	0.0	-47.81	384.64	6.56	-41.25
COC(C(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1)C1=CC=CC=C1	REAL300004389394	1	47	0.0	-50.52	370.05	8.26	-42.26
CC1=C(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)OC(C2CC2)=N1	REAL300004389395	1	46	0.0	-45.00	366.34	5.48	-39.52
CC(C)(C(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1)C1CCCC1	REAL300004389396	1	52	0.0	-45.72	365.94	8.32	-37.40
CC1(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)CCCCCC1	REAL300004389397	1	52	0.0	-44.80	351.73	8.44	-36.36
CC1=NC(CC(C)C)=C(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)S1	REAL300004389398	1	51	0.0	-46.02	399.75	7.66	-38.36
O=C([O-])C1=CC=C(N2CCN(C(=O)C3CCCCCCC3)CC2)[NH+]=C1	REAL300004389399	1	52	0.0	-45.10	360.06	8.44	-36.66
CNC(=O)C1=CC=CC(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)=C1	REAL300004389400	1	47	0.0	-57.22	373.97	5.62	-51.60
CC1=C(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)OC(C2=CC=CC=C2)=N1	REAL300004389401	1	49	0.0	-45.82	394.46	6.88	-38.94
C=CC(CC(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1)C1=CC=CC=C1	REAL300004389402	1	50	0.0	-45.64	393.33	10.26	-35.38
O=C([O-])C1=CC=C(N2CCN(C(=O)C3CCC4CCCCC4C3)CC2)[NH+]=C1	REAL300004389403	1	56	0.0	-45.66	407.01	10.21	-35.45
CCC1=C(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C2=CC=CC=C2O1	REAL300004389404	1	49	0.0	-46.25	390.83	9.39	-36.86
CC(C)(C)C1CCC(CC(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)CC1	REAL300004389405	1	61	0.0	-44.87	432.62	10.70	-34.17
CC(CCCC1=CC=CC=C1)C(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004389406	1	55	0.0	-46.53	423.89	11.17	-35.36
CCC(C(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1)C1=CC=C(F)C=C1	REAL300004389407	1	49	0.0	-48.73	384.48	9.58	-39.15
O=C([O-])C1=CC=C(N2CCN(C(=O)CCC3=CN=CC(F)=C3)CC2)[NH+]=C1	REAL300004389408	1	45	0.0	-47.70	366.66	7.56	-40.14
CC(CC1=CC=CC(Cl)=C1)C(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004389409	1	49	0.0	-46.03	395.01	9.98	-36.05
CN1C(=O)NC2=CC=C(C(=O)N3CCN(C4=CC=C(C(=O)[O-])C=[NH+]4)CC3)C=C21	REAL300004389410	1	47	0.0	-51.90	377.64	6.31	-45.59
CC1(C)CCC(CC(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)CC1	REAL300004389411	1	55	0.0	-45.37	397.79	9.60	-35.77
CC(C)CC1=CC(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)=CC(=O)N1	REAL300004389412	1	52	0.0	-49.60	408.81	7.49	-42.11
CC(C)C1=NC=C(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)S1	REAL300004389413	1	45	0.0	-45.33	368.32	6.86	-38.47
O=C([O-])C1=CC=C(N2CCN(C(=O)C3=CC=C(C(=O)NC4CC4)C=C3)CC2)[NH+]=C1	REAL300004389414	1	51	0.0	-53.81	405.53	7.35	-46.46
CC(C)(C)C(NS(C)(=O)=O)C(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004389415	1	53	0.0	-57.80	405.16	3.19	-54.61
O=C([O-])C1=CC=C(N2CCN(C(=O)C3=CC=NC(OC4CCC4)=C3)CC2)[NH+]=C1	REAL300004389416	1	50	0.0	-48.84	394.86	6.68	-42.16
O=C([O-])C1=CC=C(N2CCN(C(=O)CC(=O)NCC(F)(F)F)CC2)[NH+]=C1	REAL300004389417	1	43	0.0	-56.23	360.86	5.77	-50.46
COC(C)CCC(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004389418	1	46	0.0	-46.43	358.67	6.06	-40.37
CC(C)OC1=CC=CC(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)=N1	REAL300004389419	1	49	0.0	-43.21	384.44	7.14	-36.07
O=C([O-])C1=CC=C(N2CCN(C(=O)C3=CC=CC(C4=COC=C4)=C3)CC2)[NH+]=C1	REAL300004389420	1	47	0.0	-48.58	376.45	8.94	-39.64
CCN1N=CC=C1C=CC(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004389421	1	47	0.0	-49.65	377.19	7.43	-42.22
O=C([O-])C1=CC=C(N2CCN(C(=O)C3=CC=NC(OC4CCOC4)=C3)CC2)[NH+]=C1	REAL300004389422	1	51	0.0	-46.38	402.43	4.68	-41.70
O=C([O-])C1=CC=C(N2CCN(C(=O)C3=CC=C4N=S=NC4=C3)CC2)[NH+]=C1	REAL300004389423	1	41	0.0	-46.68	343.20	5.71	-40.97
CCC1=NN(C)C(Cl)=C1C(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004389424	1	46	0.0	-46.47	385.78	7.06	-39.41
CC1=CC(C)=C([N+](=O)[O-])C(C)=C1C(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004389425	1	51	0.0	-49.79	410.99	10.20	-39.59
O=C([O-])C1=CC=C(N2CCN(C(=O)C3=CC=C(OC4CCCC4)N=C3)CC2)[NH+]=C1	REAL300004389426	1	53	0.0	-47.40	411.59	7.31	-40.09
CCC(C)OCC(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004389427	1	46	0.0	-49.12	359.57	7.34	-41.78
O=C([O-])C1=CC=C(N2CCN(C(=O)C3=CN=CN=C3C3=CC=CC=C3)CC2)[NH+]=C1	REAL300004389428	1	48	0.0	-49.01	385.67	8.77	-40.24
CN1C=C(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C(C2=CC=CS2)=N1	REAL300004389429	1	47	0.0	-50.92	389.79	7.94	-42.98
CN1C(=O)CCC2=CC(C(=O)N3CCN(C4=CC=C(C(=O)[O-])C=[NH+]4)CC3)=CC=C21	REAL300004389430	1	51	0.0	-51.19	395.34	8.30	-42.89
CC(C)NC(=O)N1CCC[C@H]1C(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004389431	1	55	0.0	-54.45	420.64	6.47	-47.98
COC1=C2C(CC(=O)N3CCN(C4=CC=C(C(=O)[O-])C=[NH+]4)CC3)=CNC2=CC=C1	REAL300004389432	1	51	0.0	-50.71	404.03	7.83	-42.88
O=C([O-])C1=CC=C(N2CCN(C(=O)C3=NC4=CC(Cl)=CC=C4C=C3)CC2)[NH+]=C1	REAL300004389433	1	45	0.0	-42.98	376.59	9.14	-33.84
O=C([O-])C1=CC=C(N2CCN(C(=O)C3=C(Br)N=CS3)CC2)[NH+]=C1	REAL300004389434	1	36	0.0	-49.60	323.23	5.03	-44.57
COCCOC1=CC(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)=CC=N1	REAL300004389435	1	50	0.0	-50.59	402.20	4.35	-46.24
CC1=CC(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)=NC2=CC=CC=C12	REAL300004389436	1	48	0.0	-43.58	377.86	9.19	-34.39
O=C([O-])C1=CC=C(N2CCN(C(=O)C3=C(F)C=C4NC(=O)CCC4=C3)CC2)[NH+]=C1	REAL300004389437	1	48	0.0	-53.88	386.78	6.72	-47.16
CC1=NC=NC=C1C(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004389438	1	41	0.0	-46.22	329.40	5.99	-40.23
O=C([O-])C1=CC=C(N2CCN(C(=O)C3=CC(Cl)=CC4=CC=CN=C43)CC2)[NH+]=C1	REAL300004389439	1	45	0.0	-48.39	378.31	8.51	-39.88
C[C@H](NC(=O)C1CCCCC1)C(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004389440	1	56	0.0	-46.11	422.39	7.09	-39.02
O=C([O-])C1=CC=C(N2CCN(C(=O)C3=CN=CC4=CC=CC=C43)CC2)[NH+]=C1	REAL300004389441	1	45	0.0	-46.73	358.62	7.83	-38.90
CC(CC(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1)C1=CC=C(F)C=C1F	REAL300004389442	1	49	0.0	-48.97	390.29	9.78	-39.19
CC(C)CN1N=CC(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)=C1C1CC1	REAL300004389443	1	56	0.0	-44.66	428.29	9.49	-35.17
CCC1=C(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C=NN1CC(C)C	REAL300004389444	1	55	0.0	-45.07	415.71	8.26	-36.81
O=C([O-])C1=CC=C(N2CCN(C(=O)C3=CC=C(Cl)C=N3)CC2)[NH+]=C1	REAL300004389445	1	39	0.0	-42.58	330.75	6.98	-35.60
CC1=CC(F)=CC=C1C(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004389446	1	43	0.0	-45.37	345.59	8.12	-37.25
O=C([O-])C1=CC=C(N2CCN(C(=O)C3=CC=CC4=C3OCC(=O)N4)CC2)[NH+]=C1	REAL300004389447	1	46	0.0	-51.85	369.85	4.98	-46.87
O=C([O-])C1=CC=C(N2CCN(C(=O)C3=C(Br)C=CO3)CC2)[NH+]=C1	REAL300004389448	1	37	0.0	-46.75	319.08	6.29	-40.46
CC1=NC=C(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C(C)=N1	REAL300004389449	1	44	0.0	-46.28	351.23	5.94	-40.34
CC1=CC=CC(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)=C1Cl	REAL300004389450	1	43	0.0	-46.59	353.26	8.48	-38.11
O=C([O-])C1=CC=C(N2CCN(C(=O)C3=CC(=O)NC=C3)CC2)[NH+]=C1	REAL300004389451	1	40	0.0	-57.41	325.93	4.41	-53.00
CC(C)[C@H]1CC[C@H](C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)CC1	REAL300004389452	1	55	0.0	-45.88	400.76	9.57	-36.31
COC1=CC=CC(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)=N1	REAL300004389453	1	43	0.0	-43.51	344.23	5.34	-38.17
O=C([O-])C1=CC=C(N2CCN(C(=O)C3=NC=CC=C3C(F)(F)F)CC2)[NH+]=C1	REAL300004389454	1	42	0.0	-47.19	347.85	7.39	-39.80
CC1=CC(CCC(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)=CC(C)=C1	REAL300004389455	1	52	0.0	-45.73	408.19	10.56	-35.17
O=C([O-])C1=CC=C(N2CCN(C(=O)C3=C4CCCCN4N=C3)CC2)[NH+]=C1	REAL300004389456	1	47	0.0	-46.30	363.68	6.81	-39.49
O=C([O-])C1=CC=C(N2CCN(C(=O)C3CCSCC3)CC2)[NH+]=C1	REAL300004389457	1	44	0.0	-48.18	345.25	7.56	-40.62
CCOC1=NC=C(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C=C1Cl	REAL300004389458	1	46	0.0	-46.25	384.51	5.64	-40.61
CC1(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)CCC1	REAL300004389459	1	43	0.0	-45.75	323.41	6.86	-38.89
CC1=NSC=C1C(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004389460	1	39	0.0	-47.17	323.25	5.71	-41.46
CCOC1=CC(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)=CC=N1	REAL300004389461	1	46	0.0	-49.05	368.58	5.08	-43.97
CN1C(=O)C=CC=C1C(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004389462	1	43	0.0	-51.91	346.61	6.04	-45.87
O=C([O-])C1=CC=C(N2CCN(C(=O)C3=CC(N4C=CC=N4)=CC=N3)CC2)[NH+]=C1	REAL300004389463	1	46	0.0	-51.32	372.80	7.68	-43.64
O=C([O-])C1=CC=C(N2CCN(C(=O)C3=CC=CC(N4C=CC=N4)=N3)CC2)[NH+]=C1	REAL300004389464	1	46	0.0	-45.47	374.70	8.76	-36.71
O=C([O-])C1=CC=C(N2CCN(C(=O)CCC(=O)C3=CC=CS3)CC2)[NH+]=C1	REAL300004389465	1	45	0.0	-45.75	376.49	8.16	-37.59
CC1=CC=C(C)C(C(=O)CCC(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)=C1	REAL300004389466	1	54	0.0	-45.56	422.92	10.41	-35.15
CCC1=CC=C(C(=O)CCC(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C=C1	REAL300004389467	1	54	0.0	-45.68	428.48	10.51	-35.17
COC1=CC=C(OC)C(CC(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)=C1	REAL300004389468	1	51	0.0	-49.07	401.79	7.07	-42.00
CC(C(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1)C1=CC=CC=C1	REAL300004389469	1	46	0.0	-47.30	357.67	8.81	-38.49
COC1=CC=C(C(=O)CCC(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C=C1	REAL300004389470	1	52	0.0	-47.14	414.89	8.38	-38.76
CC1=CC(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)=CC=C1Cl	REAL300004389471	1	43	0.0	-45.72	355.04	8.52	-37.20
CC1=CC(Cl)=CC=C1C(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004389472	1	43	0.0	-44.84	355.91	8.55	-36.29
COC1=C(C)C=C(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C=C1C	REAL300004389473	1	50	0.0	-46.14	392.25	8.29	-37.85
CC(C)OC1=CC=C(C=CC(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C=C1	REAL300004389474	1	54	0.0	-47.51	421.87	9.80	-37.71
CC(C(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1)C(C)(C)C	REAL300004389475	1	48	0.0	-43.96	346.23	7.42	-36.54
CC1=CC(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)=CC([N+](=O)[O-])=C1	REAL300004389476	1	45	0.0	-46.44	368.45	8.74	-37.70
O=C([O-])C1=CC=C(N2CCN(C(=O)C3=CC=CC4=C3CCC4)CC2)[NH+]=C1	REAL300004389477	1	47	0.0	-45.34	364.65	9.32	-36.02
CC(C)OCCCC(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004389478	1	49	0.0	-48.70	381.26	7.00	-41.70
C[C@H](C(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1)C1=CC=CC=C1	REAL300004389479	1	46	0.0	-47.20	358.35	8.85	-38.35
CO[C@@H](C(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1)C1=CC=CC=C1	REAL300004389480	1	47	0.0	-49.83	370.66	8.22	-41.61
CC1=CC=C(Cl)C=C1C(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004389481	1	43	0.0	-43.77	354.78	8.55	-35.22
CC1=NC=C(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C(C(C)C)=N1	REAL300004389482	1	50	0.0	-45.90	392.07	7.34	-38.56
CN1C=C([N+](=O)[O-])C(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)=N1	REAL300004389483	1	42	0.0	-53.33	345.83	7.57	-45.76
CC1=CC=CC(C)=C1CC(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004389484	1	49	0.0	-48.30	378.07	9.47	-38.83
CCCCCCC(CC)C(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004389485	1	57	0.0	-45.59	421.04	10.15	-35.44
O=C([O-])C1=CC=C(N2CCN(C(=O)CC3CCCCO3)CC2)[NH+]=C1	REAL300004389486	1	47	0.0	-47.40	358.07	7.35	-40.05
O=C([O-])C1=CC=C(N2CCN(C(=O)C3=CC=C(C4CCC4)C=C3)CC2)[NH+]=C1	REAL300004389487	1	50	0.0	-45.28	385.35	10.02	-35.26
CCC(C(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1)C1=CC=C(OC)C=C1	REAL300004389488	1	53	0.0	-47.45	409.64	8.86	-38.59
CC1=CC=C(CC(C)C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C=C1	REAL300004389489	1	52	0.0	-45.25	401.50	10.23	-35.02
CC(C)C1=CC=C(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)S1	REAL300004389490	1	46	0.0	-44.36	372.36	8.76	-35.60
CC(C(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1)C1CCOCC1	REAL300004389491	1	50	0.0	-46.40	371.86	6.58	-39.82
O=C([O-])C1=CC=C(N2CCN(C(=O)CCC3CCCOC3)CC2)[NH+]=C1	REAL300004389492	1	50	0.0	-46.71	377.27	7.06	-39.65
O=C([O-])C1=CC=C(N2CCN(C(=O)C3CC34CCC3=CC=CC=C34)CC2)[NH+]=C1	REAL300004389493	1	51	0.0	-44.43	398.01	10.73	-33.70
O=C([O-])C1=CC=C(N2CCN(C(=O)C3CC34CCS(=O)(=O)CC4)CC2)[NH+]=C1	REAL300004389494	1	50	0.0	-55.15	396.10	5.21	-49.94
CC(C)CC(C)(C)C(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004389495	1	51	0.0	-45.35	355.92	8.06	-37.29
CCC1=CC=C(C(C)(C)C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C=C1	REAL300004389496	1	55	0.0	-42.90	403.14	10.49	-32.41
COC1=CC=C(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C(OC(C)C)=C1	REAL300004389497	1	54	0.0	-48.40	418.00	7.98	-40.42
CCC(CC(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1)C1=CC=C(OC)C=C1	REAL300004389498	1	56	0.0	-48.64	427.00	9.57	-39.07
CS(=O)(=O)C1=CC(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)=CS1	REAL300004389499	1	43	0.0	-50.44	370.98	3.91	-46.53
COC1(CC(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)CCC1	REAL300004389500	1	47	0.0	-48.44	358.00	7.10	-41.34
O=C([O-])C1=CC=C(N2CCN(C(=O)CCC3=CC=CC=N3)CC2)[NH+]=C1	REAL300004389501	1	45	0.0	-45.88	359.58	7.50	-38.38
CC1=NN(C)C2=NC=C(C(=O)N3CCN(C4=CC=C(C(=O)[O-])C=[NH+]4)CC3)C=C12	REAL300004389502	1	48	0.0	-51.84	385.02	7.14	-44.70
O=C([O-])C1=CC=C(N2CCN(C(=O)C3=CC=C(N4C=NC=N4)N=C3)CC2)[NH+]=C1	REAL300004389503	1	45	0.0	-50.37	367.89	9.11	-41.26
O=C([O-])C1=CC=C(N2CCN(C(=O)C3=CC=C(C(F)(F)F)C=N3)CC2)[NH+]=C1	REAL300004389504	1	42	0.0	-43.14	352.77	7.52	-35.62
O=C([O-])C1=CC=C(N2CCN(C(=O)C3=CC=CN=C3N3C=CC=N3)CC2)[NH+]=C1	REAL300004389505	1	46	0.0	-51.35	372.08	8.21	-43.14
CC1=NN(C)C(=O)C(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)=C1C	REAL300004389506	1	48	0.0	-52.83	380.85	5.90	-46.93
CC1=C(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C(=O)NC(C(C)(C)C)=N1	REAL300004389507	1	54	0.0	-51.04	422.75	6.81	-44.23
CC1=CC=C([N+](=O)[O-])C(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)=C1	REAL300004389508	1	45	0.0	-52.42	365.62	9.78	-42.64
O=C([O-])C1=CC=C(N2CCN(C(=O)C3=NC=CC4=CC=CC=C43)CC2)[NH+]=C1	REAL300004389509	1	45	0.0	-46.61	363.78	7.83	-38.78
CCC1=CC=CC=C1C(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004389510	1	46	0.0	-44.05	356.34	8.79	-35.26
O=C([O-])C1=CC=C(N2CCN(C(=O)CC3=CC=C(F)C(F)=C3)CC2)[NH+]=C1	REAL300004389511	1	43	0.0	-52.51	356.72	8.58	-43.93
O=C([O-])C1=CC=C(N2CCN(C(=O)CC3=C(F)C=CC=C3F)CC2)[NH+]=C1	REAL300004389512	1	43	0.0	-47.19	354.60	8.49	-38.70
CC1=CC=CN=C1C(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004389513	1	42	0.0	-46.35	338.50	6.22	-40.13
CC1=NOC(C2=CC=CC=C2)=C1C(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004389514	1	49	0.0	-47.11	396.68	9.24	-37.87
CC1=CC(C)=C(CC(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C(C)=C1	REAL300004389515	1	52	0.0	-48.31	399.48	10.12	-38.19
COC1=CC(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)=CC=C1F	REAL300004389516	1	44	0.0	-49.06	353.22	6.70	-42.36
O=C([O-])C1=CC=C(N2CCN(C(=O)C3=CC=CC=C3OC(F)(F)F)CC2)[NH+]=C1	REAL300004389517	1	44	0.0	-48.39	366.36	7.55	-40.84
CN1N=CC(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)=C1C1=CC=CC=C1	REAL300004389518	1	50	0.0	-47.57	394.85	8.36	-39.21
O=C([O-])C1=CC=C(N2CCN(C(=O)C3=CC=C(Cl)C(F)=C3)CC2)[NH+]=C1	REAL300004389519	1	40	0.0	-48.92	340.11	7.91	-41.01
O=C([O-])C1=CC=C(N2CCN(C(=O)C3=CC=NC=C3Cl)CC2)[NH+]=C1	REAL300004389520	1	39	0.0	-48.08	329.24	6.14	-41.94
O=C([O-])C1=CC=C(N2CCN(C(=O)C3=CN=CN=C3)CC2)[NH+]=C1	REAL300004389521	1	38	0.0	-46.99	309.20	5.38	-41.61
O=C([O-])C1=CC=C(N2CCN(C(=O)C3=CC=CN=C3C(F)(F)F)CC2)[NH+]=C1	REAL300004389522	1	42	0.0	-52.24	349.10	6.69	-45.55
O=C([O-])C1=CC=C(N2CCN(C(=O)CC3=CC=CC(F)=C3F)CC2)[NH+]=C1	REAL300004389523	1	43	0.0	-51.05	355.72	8.54	-42.51
O=C([O-])C1=CC=C(N2CCN(C(=O)CC3=CC=C(F)C=C3F)CC2)[NH+]=C1	REAL300004389524	1	43	0.0	-50.19	355.82	8.54	-41.65
O=C([O-])C1=CC=C(N2CCN(C(=O)C3=CC=CC(OC(F)(F)F)=C3)CC2)[NH+]=C1	REAL300004389525	1	44	0.0	-48.04	363.51	7.15	-40.89
CC1CCC(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)CC1	REAL300004389526	1	49	0.0	-45.63	365.57	8.48	-37.15
CC1=NC=C([N+](=O)[O-])C=C1C(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004389527	1	44	0.0	-46.91	360.85	7.08	-39.83
CC(=O)C1=CNC(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)=C1	REAL300004389528	1	43	0.0	-59.72	347.16	6.22	-53.50
O=C([O-])C1=CC=C(N2CCN(C(=O)C3=CC=C4CCC5=C4C3=CC=C5)CC2)[NH+]=C1	REAL300004389529	1	50	0.0	-47.40	389.41	10.82	-36.58
COC1=CC2=CC=C(C(=O)N3CCN(C4=CC=C(C(=O)[O-])C=[NH+]4)CC3)N=C2C=C1	REAL300004389530	1	49	0.0	-44.86	389.24	7.95	-36.91
O=C([O-])C1=CC=C(N2CCN(C(=O)CC3=CC=CC4=CC=CN=C43)CC2)[NH+]=C1	REAL300004389531	1	48	0.0	-49.51	383.98	8.96	-40.55
O=C([O-])C1=CC=C(N2CCN(C(=O)C3=CC=C(Cl)C4=CC=CN=C34)CC2)[NH+]=C1	REAL300004389532	1	45	0.0	-49.43	375.99	8.44	-40.99
O=C([O-])C1=CC=C(N2CCN(C(=O)CNC(=O)COC3=CC=CC=C3)CC2)[NH+]=C1	REAL300004389533	1	51	0.0	-51.09	411.86	6.76	-44.33
CC(NC(=O)C1=CC=CO1)C(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004389534	1	47	0.0	-48.32	380.89	4.86	-43.46
CC1=CC2=C(C(=O)N3CCN(C4=CC=C(C(=O)[O-])C=[NH+]4)CC3)C=C(C)N=C2C=C1	REAL300004389535	1	51	0.0	-48.22	402.34	9.07	-39.15
O=C([O-])C1=CC=C(N2CCN(C(=O)CC3OC4=CC=CC=C4NC3=O)CC2)[NH+]=C1	REAL300004389536	1	49	0.0	-49.85	392.28	6.46	-43.39
O=C([O-])C1=CC=C(N2CCN(C(=O)C3CCCCS3(=O)=O)CC2)[NH+]=C1	REAL300004389537	1	46	0.0	-60.80	361.46	4.89	-55.91
CC(=O)C1=C(C)NC(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)=C1C(C)C	REAL300004389538	1	55	0.0	-51.78	423.43	8.36	-43.42
CC1=NOC(C)=C1C(C)CC(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004389539	1	51	0.0	-48.61	390.62	8.31	-40.30
CC1=NC(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)=C(C2=CC=CC=C2)O1	REAL300004389540	1	49	0.0	-47.05	395.50	6.59	-40.46
CC1=C(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C=NN1C1CCOCC1	REAL300004389541	1	54	0.0	-47.15	415.33	6.67	-40.48
CCC(CC)N1N=C(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C=C1C	REAL300004389542	1	55	0.0	-44.47	422.63	9.30	-35.17
O=C([O-])C1=CC=C(N2CCN(C(=O)C3CC3C3=CC=CC=C3Cl)CC2)[NH+]=C1	REAL300004389543	1	47	0.0	-48.91	385.63	10.18	-38.73
CCOCC1(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)CC1	REAL300004389544	1	47	0.0	-47.99	369.56	6.78	-41.21
O=C([O-])C1=CC=C(N2CCN(C(=O)CC3CC(C4=CC=CC=C4)C3)CC2)[NH+]=C1	REAL300004389545	1	53	0.0	-47.34	408.82	11.02	-36.32
CCC(CC)C(C)C(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004389546	1	51	0.0	-44.81	367.90	8.19	-36.62
O=C([O-])C1=CC=C(N2CCN(C(=O)C3=CC=CC(C4CCOC4)=C3)CC2)[NH+]=C1	REAL300004389547	1	51	0.0	-47.03	393.61	8.01	-39.02
O=C([O-])C1=CC=C(N2CCN(C(=O)C3=C4CCCN4N=C3)CC2)[NH+]=C1	REAL300004389548	1	44	0.0	-47.88	346.45	5.97	-41.91
CC1=C(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)SC2=CC(F)=CC=C12	REAL300004389549	1	46	0.0	-44.90	379.34	9.52	-35.38
COC1(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)CCCCC1	REAL300004389550	1	50	0.0	-42.37	360.00	6.60	-35.77
C[C@@H](C(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1)C1=CC=CC=C1	REAL300004389551	1	46	0.0	-46.64	360.86	8.88	-37.76
CC[C@H]1CC[C@H](C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)CC1	REAL300004389552	1	52	0.0	-46.07	383.37	9.27	-36.80
O=C([O-])C1=CC=C(N2CCN(C(=O)C3=CC=CC(C(F)F)=C3)CC2)[NH+]=C1	REAL300004389553	1	43	0.0	-48.97	351.78	8.29	-40.68
COC1=CC=C(F)C=C1CC(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004389554	1	47	0.0	-48.67	378.71	7.86	-40.81
CC1=C(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)NC2=CC=C(C)C=C21	REAL300004389555	1	50	0.0	-45.94	397.76	8.70	-37.24
CC1=C(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C=C(C(C)C)O1	REAL300004389556	1	49	0.0	-45.10	385.79	8.56	-36.54
CC1(C)C[C@@H]1C(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004389557	1	43	0.0	-44.09	330.57	7.61	-36.48
O=C([O-])C1=CC=C(N2CCN(C(=O)C3=CSC(C(F)(F)F)=N3)CC2)[NH+]=C1	REAL300004389558	1	39	0.0	-41.98	344.67	6.35	-35.63
CC(CCC(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1)C1=CC=CC=C1	REAL300004389559	1	52	0.0	-48.21	401.15	10.38	-37.83
CC1=CC=C2C(C(=O)N3CCN(C4=CC=C(C(=O)[O-])C=[NH+]4)CC3)=CSC2=C1	REAL300004389560	1	46	0.0	-46.15	378.21	9.51	-36.64
O=C([O-])C1=CC=C(N2CCN(C(=O)C3=CN=C(C(F)(F)F)N=C3)CC2)[NH+]=C1	REAL300004389561	1	41	0.0	-48.78	349.07	5.71	-43.07
CCC1=CC=CC=C1CC(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004389562	1	49	0.0	-47.69	379.66	9.58	-38.11
O=C([O-])C1=CC=C(N2CCN(C(=O)C3=C(C(F)(F)F)SC=N3)CC2)[NH+]=C1	REAL300004389563	1	39	0.0	-47.82	345.38	5.64	-42.18
O=C([O-])C1=CC=C(N2CCN(C(=O)C(C3=CC=CC=C3)C3CC3)CC2)[NH+]=C1	REAL300004389564	1	50	0.0	-46.60	392.32	10.33	-36.27
CC(C(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1)C1=C(F)C=CC=C1F	REAL300004389565	1	46	0.0	-46.71	363.88	8.75	-37.96
COCC1(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)CCC1	REAL300004389566	1	47	0.0	-48.19	356.54	5.95	-42.24
CC1=CC(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)=CO1	REAL300004389567	1	40	0.0	-46.05	322.35	6.29	-39.76
CCC1=C(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C=CO1	REAL300004389568	1	43	0.0	-45.17	342.89	7.08	-38.09
C=CCC1(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)CCC1	REAL300004389569	1	47	0.0	-46.35	356.06	8.05	-38.30
CCC1(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)CC1	REAL300004389570	1	43	0.0	-45.20	334.59	7.41	-37.79
O=C([O-])C1=CC=C(N2CCN(C(=O)CC3=CNC4=CC=C(Cl)C=C34)CC2)[NH+]=C1	REAL300004389571	1	47	0.0	-50.48	392.69	9.00	-41.48
O=C([O-])C1=CC=C(N2CCN(C(=O)CCC3CCOC3)CC2)[NH+]=C1	REAL300004389572	1	47	0.0	-47.59	360.57	6.27	-41.32
O=C([O-])C1=CC=C(N2CCN(C(=O)C3=CC(C4CC4)=NO3)CC2)[NH+]=C1	REAL300004389573	1	43	0.0	-44.26	347.27	7.13	-37.13
CC(CC1=CC=CC=C1Cl)C(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004389574	1	49	0.0	-44.55	394.10	9.94	-34.61
O=C([O-])C1=CC=C(N2CCN(C(=O)CC3=CC=C(Cl)S3)CC2)[NH+]=C1	REAL300004389575	1	40	0.0	-48.81	351.24	8.17	-40.64
O=C([O-])C1=CC=C(N2CCN(C(=O)C3(CC4=CC=CC=C4F)CC3)CC2)[NH+]=C1	REAL300004389576	1	50	0.0	-45.44	392.04	10.35	-35.09
O=C([O-])C1=CC=C(N2CCN(C(=O)CCCC3CCOCC3)CC2)[NH+]=C1	REAL300004389577	1	53	0.0	-47.22	398.79	7.80	-39.42
COC1=CC=CC(CCC(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)=C1F	REAL300004389578	1	50	0.0	-49.38	400.17	8.59	-40.79
CCC1(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)CCCCC1	REAL300004389579	1	52	0.0	-45.22	364.82	8.31	-36.91
CC1(C)CCCC(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C1	REAL300004389580	1	52	0.0	-45.73	379.17	8.77	-36.96
CC1=CC(C=CC(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)=CC(C)=C1	REAL300004389581	1	50	0.0	-46.83	395.58	10.24	-36.59
CCOC1(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)CCCC1	REAL300004389582	1	50	0.0	-42.36	368.31	7.33	-35.03
CC(C)C1=C(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C=CO1	REAL300004389583	1	46	0.0	-45.49	362.16	7.70	-37.79
CC(C)C1=CC=C(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C=C1Cl	REAL300004389584	1	49	0.0	-47.06	393.42	9.76	-37.30
CC1(C)CCCCC1CC(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004389585	1	55	0.0	-45.31	390.57	9.34	-35.97
COCC1=CC=CC(CC(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)=C1	REAL300004389586	1	50	0.0	-48.95	399.07	8.18	-40.77
O=C([O-])C1=CC=C(N2CCN(C(=O)C3=CC=C4C=CCCC4=C3)CC2)[NH+]=C1	REAL300004389587	1	48	0.0	-45.92	374.04	9.78	-36.14
CSC1=CC(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)=CC=C1F	REAL300004389588	1	44	0.0	-48.58	363.44	8.40	-40.18
CC(C)(CC(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1)C(F)(F)F	REAL300004389589	1	45	0.0	-44.43	352.10	7.58	-36.85
COC1=C2C=C(C(=O)N3CCN(C4=CC=C(C(=O)[O-])C=[NH+]4)CC3)NC2=C(F)C=C1	REAL300004389590	1	48	0.0	-47.43	385.92	7.23	-40.20
CC1(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)CCCOC1	REAL300004389591	1	47	0.0	-48.54	343.27	6.24	-42.30
CCC1(C)CC1C(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004389592	1	46	0.0	-44.41	347.64	8.05	-36.36
CS(=O)(=O)C1(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)CCC1	REAL300004389593	1	46	0.0	-59.34	347.29	3.57	-55.77
CC1=CC(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)=NC(C(F)(F)F)=N1	REAL300004389594	1	44	0.0	-42.89	370.95	7.25	-35.64
O=C([O-])C1=CC=C(N2CCN(C(=O)CCC3=COC=C3)CC2)[NH+]=C1	REAL300004389595	1	43	0.0	-47.13	346.11	7.19	-39.94
CSC(C)CC(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004389596	1	43	0.0	-46.94	344.52	7.25	-39.69
COC1=CC=C(F)C(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)=C1OC	REAL300004389597	1	48	0.0	-46.81	392.19	6.98	-39.83
O=C([O-])C1=CC=C(N2CCN(C(=O)CCCC3=CC(F)=CC=C3F)CC2)[NH+]=C1	REAL300004389598	1	49	0.0	-48.84	398.74	10.11	-38.73
CCCOC1=CC=CC(CC(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)=C1	REAL300004389599	1	53	0.0	-49.37	416.87	9.49	-39.88
CC(C)CC1=CC=C(CCC(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C=C1	REAL300004389600	1	58	0.0	-45.30	446.60	11.96	-33.34
CCCN1C(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)=CC2=CC=CC=C21	REAL300004389601	1	53	0.0	-46.04	411.14	10.58	-35.46
CCCOC1=CC(OC)=CC=C1C(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004389602	1	54	0.0	-48.15	422.59	8.11	-40.04
CCCC(C(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1)C(C)C	REAL300004389603	1	51	0.0	-44.83	367.26	8.36	-36.47
O=C([O-])C1=CC=C(N2CCN(C(=O)C3(CC4=CC=CC=C4Cl)CC3)CC2)[NH+]=C1	REAL300004389604	1	50	0.0	-46.28	393.97	10.14	-36.14
O=C([O-])C1=CC=C(N2CCN(C(=O)C3(CC4=CC=CC(F)=C4)CCC3)CC2)[NH+]=C1	REAL300004389605	1	53	0.0	-49.07	404.08	10.29	-38.78
CCC1=CC=C2OC=C(C(=O)N3CCN(C4=CC=C(C(=O)[O-])C=[NH+]4)CC3)C2=C1	REAL300004389606	1	49	0.0	-49.64	390.68	9.34	-40.30
CC(C)C1=CC=C(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C=C1[N+](=O)[O-]	REAL300004389607	1	51	0.0	-55.96	401.83	9.85	-46.11
CC(C)(COCC1=CC=CC=C1)C(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004389608	1	56	0.0	-46.09	427.29	9.31	-36.78
COC1(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)CCC1	REAL300004389609	1	44	0.0	-43.15	336.82	5.69	-37.46
CC1=CC2=C(C=C1C)C(C(=O)N1CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC1)CO2	REAL300004389610	1	51	0.0	-50.98	392.79	8.47	-42.51
CC(C)C1=C(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)OC=C1	REAL300004389611	1	46	0.0	-44.72	359.22	7.68	-37.04
CC1=CC=CC([N+](=O)[O-])=C1C(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004389612	1	45	0.0	-50.00	367.79	9.02	-40.98
CC(C)C1=CC(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)=NO1	REAL300004389613	1	45	0.0	-42.46	359.43	7.56	-34.90
CCC(C)CC(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004389614	1	45	0.0	-45.28	340.44	7.50	-37.78
O=C([O-])C1=CC=C(N2CCN(C(=O)C3=CC=C(F)C(Cl)=C3)CC2)[NH+]=C1	REAL300004389615	1	40	0.0	-48.71	340.10	7.91	-40.80
CCCCC(C)C(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004389616	1	48	0.0	-45.36	363.53	8.11	-37.25
COC1=CC=CC(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)=C1[N+](=O)[O-]	REAL300004389617	1	46	0.0	-58.81	378.38	7.83	-50.98
O=C([O-])C1=CC=C(N2CCN(C(=O)CC3=CC=C(F)C=C3Cl)CC2)[NH+]=C1	REAL300004389618	1	43	0.0	-48.98	364.30	8.93	-40.05
CC1=C(Cl)C=CC=C1C(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004389619	1	43	0.0	-45.93	352.48	8.55	-37.38
COC1=CC=C2OCC(C(=O)N3CCN(C4=CC=C(C(=O)[O-])C=[NH+]4)CC3)CC2=C1	REAL300004389620	1	52	0.0	-47.79	403.29	7.45	-40.34
CC1=CC(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)=CC(C)=C1F	REAL300004389621	1	46	0.0	-46.49	365.70	8.73	-37.76
CCC1=CC=C(C=CC(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)O1	REAL300004389622	1	47	0.0	-45.13	378.78	8.72	-36.41
O=C([O-])C1=CC=C(N2CCN(C(=O)[C@@H]3CCCO3)CC2)[NH+]=C1	REAL300004389623	1	41	0.0	-50.03	316.69	6.02	-44.01
CC(C(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1)C1CC1	REAL300004389624	1	43	0.0	-45.16	330.24	7.31	-37.85
CCC(CC1=CC=CC=C1C)C(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004389625	1	55	0.0	-46.49	411.84	10.53	-35.96
CC(=O)NC1=CC=CC(CC(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)=C1	REAL300004389626	1	50	0.0	-54.84	400.09	7.36	-47.48
CC1=C(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C=C(Br)O1	REAL300004389627	1	40	0.0	-44.54	342.87	7.25	-37.29
O=C([O-])C1=CC=C(N2CCN(C(=O)C3CCCC(F)C3)CC2)[NH+]=C1	REAL300004389628	1	46	0.0	-44.00	349.49	7.90	-36.10
C=CCCN1C=C(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)N=N1	REAL300004389629	1	46	0.0	-43.54	372.99	6.49	-37.05
CC1(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)CC1F	REAL300004389630	1	40	0.0	-47.04	317.47	6.54	-40.50
C=CCC1(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)CCOCC1	REAL300004389631	1	51	0.0	-47.53	371.07	6.54	-40.99
CC1CCCCC1C(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004389632	1	49	0.0	-44.49	352.02	8.17	-36.32
CC1=C(Cl)C(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)=NN1C	REAL300004389633	1	43	0.0	-47.07	356.17	6.80	-40.27
O=C([O-])C1=CC=C(N2CCN(C(=O)C3CC34CC4)CC2)[NH+]=C1	REAL300004389634	1	41	0.0	-45.84	326.43	7.66	-38.18
O=C([O-])C1=CC=C(N2CCN(C(=O)C3CCC4CC4C3)CC2)[NH+]=C1	REAL300004389635	1	47	0.0	-46.23	348.32	8.31	-37.92
CC1=C(F)C=CC=C1C(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004389636	1	43	0.0	-46.81	343.70	8.14	-38.67
CS(=O)(=O)C1=CC=C(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)S1	REAL300004389637	1	43	0.0	-54.46	372.11	4.18	-50.28
CC(C)(C)C1=CC=C(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)N=C1	REAL300004389638	1	51	0.0	-42.27	390.14	8.82	-33.45
CC1=CC(C)=C([N+](=O)[O-])C=C1C(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004389639	1	48	0.0	-46.60	383.07	9.23	-37.37
CN1N=C(CC(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C2=CC=CC=C21	REAL300004389640	1	49	0.0	-53.35	393.94	8.32	-45.03
CC1=CC(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)=CC=C1N1C=CC=N1	REAL300004389641	1	50	0.0	-49.79	396.35	9.53	-40.26
CC1(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)CC1(F)F	REAL300004389642	1	40	0.0	-44.12	324.53	6.59	-37.53
O=C([O-])C1=CC=C(N2CCN(C(=O)C3(OC4=CC=CC=C4)CC3)CC2)[NH+]=C1	REAL300004389643	1	48	0.0	-42.91	379.53	8.80	-34.11
O=C([O-])C1=CC=C(N2CCN(C(=O)C3=NC4=CN=CC=C4C=C3)CC2)[NH+]=C1	REAL300004389644	1	44	0.0	-44.49	354.77	6.87	-37.62
CC1=C2OC=C(C(=O)N3CCN(C4=CC=C(C(=O)[O-])C=[NH+]4)CC3)C2=CC=C1	REAL300004389645	1	46	0.0	-48.97	369.79	8.62	-40.35
O=C([O-])C1=CC=C(N2CCN(C(=O)CC3=CC=C(N4C=NN=C4)C=C3)CC2)[NH+]=C1	REAL300004389646	1	49	0.0	-56.42	394.90	11.42	-45.00
O=C([O-])C1=CC=C(N2CCN(C(=O)C3=CN4CCCC4=N3)CC2)[NH+]=C1	REAL300004389647	1	44	0.0	-44.62	345.55	7.87	-36.75
O=C([O-])C1=CC=C(N2CCN(C(=O)C3(CF)CCC3)CC2)[NH+]=C1	REAL300004389648	1	43	0.0	-49.20	329.56	6.98	-42.22
CC1=CSC(CCCC(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)=N1	REAL300004389649	1	48	0.0	-50.63	393.49	7.75	-42.88
O=C([O-])C1=CC=C(N2CCN(C(=O)C3=COC4=CC=C(F)C=C34)CC2)[NH+]=C1	REAL300004389650	1	43	0.0	-51.50	354.22	7.98	-43.52
CC1CCN2N=CC(C(=O)N3CCN(C4=CC=C(C(=O)[O-])C=[NH+]4)CC3)=C2C1	REAL300004389651	1	50	0.0	-46.04	383.34	7.42	-38.62
O=C([O-])C1=CC=C(N2CCN(C(=O)CN3N=NN=C3C3=CSC=C3)CC2)[NH+]=C1	REAL300004389652	1	45	0.0	-59.13	378.06	6.29	-52.84
CN1N=C(C2CC2)N=C1CC(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004389653	1	49	0.0	-57.72	392.58	7.90	-49.82
O=C([O-])C1=CC=C(N2CCN(C(=O)C3=CC=CC4=CC=NC=C43)CC2)[NH+]=C1	REAL300004389654	1	45	0.0	-49.80	359.91	7.90	-41.90
O=C([O-])C1=CC=C(N2CCN(C(=O)[C@@H]3CCCN3C(=O)C3CC3)CC2)[NH+]=C1	REAL300004389655	1	51	0.0	-51.73	395.14	7.68	-44.05
CC1(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)CCC2=CC=CC=C21	REAL300004389656	1	50	0.0	-49.22	374.76	9.45	-39.77
CC1=CC=C(C2(C(=O)N3CCN(C4=CC=C(C(=O)[O-])C=[NH+]4)CC3)CCC2)C=C1	REAL300004389657	1	53	0.0	-44.76	400.07	10.25	-34.51
O=C([O-])C1=CC=C(N2CCN(C(=O)C3(C4=CC=CC=C4F)CCC3)CC2)[NH+]=C1	REAL300004389658	1	50	0.0	-50.17	383.84	9.58	-40.59
O=C([O-])C1=CC=C(N2CCN(C(=O)CN3C=CC4=CC=C(F)C=C43)CC2)[NH+]=C1	REAL300004389659	1	47	0.0	-53.00	383.56	9.93	-43.07
CSC1=CC=C(CCCC(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C=C1	REAL300004389660	1	53	0.0	-49.91	427.09	11.05	-38.86
O=C([O-])C1=CC=C(N2CCN(C(=O)C3CCCCC3C3CC3)CC2)[NH+]=C1	REAL300004389661	1	53	0.0	-44.10	384.89	9.71	-34.39
COCC1(CC(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)CC1	REAL300004389662	1	47	0.0	-44.61	368.19	6.76	-37.85
C=CCN1C=C(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)N=N1	REAL300004389663	1	43	0.0	-43.83	351.48	5.72	-38.11
O=C([O-])C1=CC=C(N2CCN(C(=O)CC3=CC=C4OCCCC4=C3)CC2)[NH+]=C1	REAL300004389664	1	51	0.0	-50.20	397.68	9.07	-41.13
CC1CC(C)C(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)O1	REAL300004389665	1	47	0.0	-49.39	352.10	7.09	-42.30
CC(C)(C)N1C=NC(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)=N1	REAL300004389666	1	48	0.0	-48.38	376.43	8.56	-39.82
O=C([O-])C1=CC=C(N2CCN(C(=O)CC3=C4C=CC=CN4N=C3)CC2)[NH+]=C1	REAL300004389667	1	46	0.0	-53.90	371.73	8.24	-45.66
O=C([O-])C1=CC=C(N2CCN(C(=O)C3=NN4CCOCC4=C3)CC2)[NH+]=C1	REAL300004389668	1	45	0.0	-46.23	354.79	5.06	-41.17
O=C([O-])C1=CC=C(N2CCN(C(=O)C3CCC4=NC=NC=C4C3)CC2)[NH+]=C1	REAL300004389669	1	48	0.0	-49.96	373.43	8.20	-41.76
CCCC1=CC=C(CCCC(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C=C1	REAL300004389670	1	58	0.0	-47.93	451.26	12.24	-35.69
O=C([O-])C1=CC=C(N2CCN(C(=O)C3=CC=C(C4=CC=CC=C4)N=C3)CC2)[NH+]=C1	REAL300004389671	1	49	0.0	-50.09	390.43	9.28	-40.81
O=C([O-])C1=CC=C(N2CCN(C(=O)C3=CN(C4CCC4)N=N3)CC2)[NH+]=C1	REAL300004389672	1	46	0.0	-43.32	361.03	6.23	-37.09
CC1(CC(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)CC1(F)Cl	REAL300004389673	1	43	0.0	-48.75	355.05	8.05	-40.70
CC(C)(C)C[C@@H]1C[C@H]1C(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004389674	1	52	0.0	-45.05	393.37	9.37	-35.68
O=C([O-])C1=CC=C(N2CCN(C(=O)C3=CC=CC=N3)CC2)[NH+]=C1	REAL300004389675	1	39	0.0	-43.79	313.63	6.53	-37.26
NS(=O)(=O)C1=CC=C(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C=C1	REAL300004389676	1	45	0.0	-54.23	373.81	2.38	-51.85
NS(=O)(=O)C1=CC=C(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)O1	REAL300004389677	1	42	0.0	-50.29	356.96	0.66	-49.63
COC1=CC(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)=NN1C	REAL300004389678	1	44	0.0	-46.86	345.71	4.14	-42.72
CC1(CC(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)CCCCC1	REAL300004389679	1	52	0.0	-44.32	371.74	8.95	-35.37
O=C([O-])C1=CC=C(N2CCN(C(=O)C3CCC4=CC=CC=C4C3)CC2)[NH+]=C1	REAL300004389680	1	50	0.0	-47.19	383.26	10.01	-37.18
O=C([O-])C1=CC=C(N2CCN(C(=O)COCCC3=CC=CC(F)=C3)CC2)[NH+]=C1	REAL300004389681	1	50	0.0	-50.72	406.36	9.69	-41.03
CC(COCC(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1)C1=CC=CC=C1	REAL300004389682	1	53	0.0	-49.58	416.76	10.15	-39.43
O=C([O-])C1=CC=C(N2CCN(C(=O)[C@@H]3C[C@H]3C3CCC3)CC2)[NH+]=C1	REAL300004389683	1	47	0.0	-45.42	363.69	8.94	-36.48
COCCN1C=CC(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)=N1	REAL300004389684	1	47	0.0	-45.00	376.76	5.71	-39.29
O=C([O-])C1=CC=C(N2CCN(C(=O)C3CCCC4=C(O)C=CC=C43)CC2)[NH+]=C1	REAL300004389685	1	51	0.0	-48.85	390.35	7.09	-41.76
CCC1CCCCC1OCC(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004389686	1	56	0.0	-48.70	416.57	9.86	-38.84
O=C([O-])C1=CC=C(N2CCN(C(=O)C=CC3CCCCCC3)CC2)[NH+]=C1	REAL300004389687	1	53	0.0	-45.22	391.88	9.73	-35.49
O=C([O-])C1=CC=C(N2CCN(C(=O)C3CCS(=O)(=O)N3)CC2)[NH+]=C1	REAL300004389688	1	42	0.0	-59.08	340.42	1.08	-58.00
O=C([O-])C1=CC=C(N2CCN(C(=O)[C@@H]3C[C@@H]4C=C[C@H]3CC4)CC2)[NH+]=C1	REAL300004389689	1	48	0.0	-46.64	352.52	8.48	-38.16
CC1=NN(C(C)(C)C)C=C1C(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004389690	1	52	0.0	-49.37	401.74	7.76	-41.61
COCCOC1=CC=C(CC(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C=C1	REAL300004389691	1	54	0.0	-51.43	428.99	7.96	-43.47
O=C([O-])C1=CC=C(N2CCN(C(=O)C3(N4C=NN=N4)CCCCC3)CC2)[NH+]=C1	REAL300004389692	1	51	0.0	-43.22	378.32	7.94	-35.28
O=C([O-])C1=CC=C(N2CCN(C(=O)C3(C4=CC=CC=C4Cl)CCC3)CC2)[NH+]=C1	REAL300004389693	1	50	0.0	-47.71	389.83	9.90	-37.81
CC1(C)COC2=C(C(=O)N3CCN(C4=CC=C(C(=O)[O-])C=[NH+]4)CC3)C=CC=C21	REAL300004389694	1	51	0.0	-49.17	396.77	8.43	-40.74
CN(C)C1=CC=C(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C=C1F	REAL300004389695	1	48	0.0	-49.27	379.75	6.95	-42.32
O=C([O-])C1=CC=C(N2CCN(C(=O)C3=CC=CC4=C3OCCCO4)CC2)[NH+]=C1	REAL300004389696	1	49	0.0	-48.61	383.26	7.70	-40.91
CC(CC(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1)N1C=CN=C1	REAL300004389697	1	46	0.0	-48.99	361.54	8.38	-40.61
CC1=NN=NN1C1=CC=C(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C=C1	REAL300004389698	1	48	0.0	-56.41	384.80	7.38	-49.03
CC(C)C1=CC=C(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)N=C1	REAL300004389699	1	48	0.0	-42.53	374.04	8.40	-34.13
CSC1=CC=CN=C1C(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004389700	1	43	0.0	-44.89	348.46	7.51	-37.38
CC1=NN(CC2CC2)C(C)=C1CC(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004389701	1	56	0.0	-52.11	438.36	9.63	-42.48
CCN1C=CC(CC(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)=N1	REAL300004389702	1	46	0.0	-52.43	367.55	7.06	-45.37
O=C([O-])C1=CC=C(N2CCN(C(=O)C3CCC4(CC4(F)F)CC3)CC2)[NH+]=C1	REAL300004389703	1	50	0.0	-49.64	378.09	9.00	-40.64
O=C([O-])C1=CC=C(N2CCN(C(=O)C3=CC=C(C(F)F)C=C3F)CC2)[NH+]=C1	REAL300004389704	1	43	0.0	-53.84	359.58	8.40	-45.44
O=C([O-])C1=CC=C(N2CCN(C(=O)C3=CC=C(OCC(F)(F)F)O3)CC2)[NH+]=C1	REAL300004389705	1	44	0.0	-47.22	374.75	7.36	-39.86
CC1=NN(C(C)C)C=C1C(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004389706	1	49	0.0	-49.38	383.41	7.14	-42.24
O=C([O-])C1=CC=C(N2CCN(C(=O)C3=CC=C(C(F)F)N=C3)CC2)[NH+]=C1	REAL300004389707	1	42	0.0	-48.03	348.17	6.50	-41.53
O=C([O-])C1=CC=C(N2CCN(C(=O)C3=C4OCCOC4=CS3)CC2)[NH+]=C1	REAL300004389708	1	43	0.0	-49.19	353.81	5.12	-44.07
O=C([O-])C1=CC=C(N2CCN(C(=O)CCCC3=C(F)C=CC=C3F)CC2)[NH+]=C1	REAL300004389709	1	49	0.0	-48.25	397.50	10.08	-38.17
O=C([O-])C1=CC=C(N2CCN(C(=O)C3=CN=CC=C3C(F)(F)F)CC2)[NH+]=C1	REAL300004389710	1	42	0.0	-47.18	349.19	6.56	-40.62
O=C([O-])C1=CC=C(N2CCN(C(=O)C3CCCCC3N3C=CC=N3)CC2)[NH+]=C1	REAL300004389711	1	53	0.0	-49.88	401.30	8.87	-41.01
CC(C)C1CCC(C)CC1C(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004389712	1	58	0.0	-44.40	408.21	10.06	-34.34
CC1=CN(C)N=C1C(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004389713	1	43	0.0	-45.34	340.15	6.48	-38.86
O=C([O-])C1=CC=C(N2CCN(C(=O)CC3=CN4CCCCC4=N3)CC2)[NH+]=C1	REAL300004389714	1	50	0.0	-53.24	386.99	8.77	-44.47
CC(=CC1=CC=NC=C1)C(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004389715	1	46	0.0	-48.66	365.75	7.58	-41.08
CC(=CC1=CC=CC=N1)C(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004389716	1	46	0.0	-46.29	368.17	8.61	-37.68
CC(=CC1=CC=CN=C1)C(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004389717	1	46	0.0	-46.81	366.62	7.61	-39.20
CC(=CC1=CC=CO1)C(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004389718	1	44	0.0	-46.14	353.84	7.70	-38.44
CC(C)(C)C1=CC=CC(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)=C1	REAL300004389719	1	52	0.0	-45.39	395.76	9.74	-35.65
O=C([O-])C1=CC=C(N2CCN(C(=O)C3=CC=CC(C4CC4)=C3)CC2)[NH+]=C1	REAL300004389720	1	47	0.0	-45.05	368.84	9.54	-35.51
O=C([O-])C1=CC=C(N2CCN(C(=O)C3=CC=C4OCCOC4=N3)CC2)[NH+]=C1	REAL300004389721	1	45	0.0	-43.75	358.08	4.83	-38.92
O=C([O-])C1=CC=C(N2CCN(C(=O)CCCC3=CC=C(F)C=C3)CC2)[NH+]=C1	REAL300004389722	1	49	0.0	-50.01	393.29	10.09	-39.92
O=C([O-])C1=CC=C(N2CCN(C(=O)CC3OCC4=CC=CC=C43)CC2)[NH+]=C1	REAL300004389723	1	48	0.0	-49.35	378.23	8.58	-40.77
COC1=CC=C2CCCC(C(=O)N3CCN(C4=CC=C(C(=O)[O-])C=[NH+]4)CC3)C2=C1	REAL300004389724	1	54	0.0	-49.34	410.51	9.18	-40.16
COC1=CN2N=CC(C(=O)N3CCN(C4=CC=C(C(=O)[O-])C=[NH+]4)CC3)=C2C=C1	REAL300004389725	1	47	0.0	-48.02	376.65	6.41	-41.61
O=C([O-])C1=CC=C(N2CCN(C(=O)CCC3CCCCCC3)CC2)[NH+]=C1	REAL300004389726	1	55	0.0	-45.98	397.24	9.82	-36.16
CC1(C)CC2=CC=CC(C(=O)N3CCN(C4=CC=C(C(=O)[O-])C=[NH+]4)CC3)=C2O1	REAL300004389727	1	51	0.0	-49.43	397.48	8.67	-40.76
O=C([O-])C1=CC=C(N2CCN(C(=O)C3CCCS3(=O)=O)CC2)[NH+]=C1	REAL300004389728	1	43	0.0	-58.48	342.54	4.56	-53.92
CN(C)C1=NC=C(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C=C1Cl	REAL300004389729	1	47	0.0	-46.13	386.90	6.61	-39.52
CC1=C(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)NC(=O)C2=CC=CC=C12	REAL300004389730	1	49	0.0	-50.46	392.11	7.08	-43.38
CC(C(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1)C1=CC=C(Cl)C=C1	REAL300004389731	1	46	0.0	-48.24	374.40	9.32	-38.92
O=C([O-])C1=CC=C(N2CCN(C(=O)C3CC3C3CCCC3)CC2)[NH+]=C1	REAL300004389732	1	50	0.0	-44.80	376.01	9.34	-35.46
COC(CC(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1)C(F)(F)F	REAL300004389733	1	43	0.0	-46.67	351.96	6.33	-40.34
CSCC1(CC(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)CC1	REAL300004389734	1	47	0.0	-43.85	378.44	8.84	-35.01
O=C([O-])C1=CC=C(N2CCN(C(=O)CC3C4CC5CC(C4)CC3C5)CC2)[NH+]=C1	REAL300004389735	1	57	0.0	-45.65	397.77	10.19	-35.46
CCCC(C)(C)C(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004389736	1	48	0.0	-46.08	349.18	7.36	-38.72
C[C@H]1CC[C@H](C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)CC1	REAL300004389737	1	49	0.0	-45.08	366.28	8.70	-36.38
O=C([O-])C1=CC=C(N2CCN(C(=O)C3=CC4=CN=CC=C4C=C3)CC2)[NH+]=C1	REAL300004389738	1	45	0.0	-47.99	360.77	7.92	-40.07
O=C([O-])C1=CC=C(N2CCN(C(=O)C3=CC=C(C4=CC=CC=N4)N=C3)CC2)[NH+]=C1	REAL300004389739	1	48	0.0	-48.30	386.75	7.63	-40.67
CC(C)CN1N=CC=C1C(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004389740	1	49	0.0	-45.53	371.53	7.33	-38.20
O=C([O-])C1=CC=C(N2CCN(C(=O)C=CC3CCCC3)CC2)[NH+]=C1	REAL300004389741	1	47	0.0	-45.39	361.75	8.68	-36.71
O=C([O-])C1=CC=C(N2CCN(C(=O)C3CC4(CCC4)C3)CC2)[NH+]=C1	REAL300004389742	1	47	0.0	-45.80	359.13	8.54	-37.26
COC1=CC=NC(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)=C1	REAL300004389743	1	43	0.0	-45.85	343.69	5.80	-40.05
O=C([O-])C1=CC=C(N2CCN(C(=O)C3=CN(C4=CC=C(F)C=C4)N=C3)CC2)[NH+]=C1	REAL300004389744	1	47	0.0	-52.44	383.60	8.61	-43.83
O=C([O-])C1=CC=C(N2CCN(C(=O)C3CC4CC4C3)CC2)[NH+]=C1	REAL300004389745	1	44	0.0	-45.87	332.30	7.78	-38.09
CC(C)(C)N1N=NC(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)=N1	REAL300004389746	1	47	0.0	-45.74	373.60	5.74	-40.00
O=C([O-])C1=CC=C(N2CCN(C(=O)CC34CCCCC3C4(F)F)CC2)[NH+]=C1	REAL300004389747	1	50	0.0	-45.12	381.35	9.24	-35.88
O=C([O-])C1=CC=C(N2CCN(C(=O)[C@H]3CC[C@H](C4CCC4)CC3)CC2)[NH+]=C1	REAL300004389748	1	56	0.0	-45.52	412.97	10.49	-35.03
COC1=CC=C([C@@H]2C[C@H]2CC(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C=C1	REAL300004389749	1	54	0.0	-49.86	421.81	9.87	-39.99
O=C([O-])C1=CC=C(N2CCN(C(=O)C3=CN=NN3C3=CC=CC=C3)CC2)[NH+]=C1	REAL300004389750	1	46	0.0	-50.61	368.10	7.00	-43.61
CC(C)(CC(F)(F)F)C(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004389751	1	45	0.0	-50.50	343.02	6.83	-43.67
O=C([O-])C1=CC=C(N2CCN(C(=O)C3COCC3C3=CC=CC=C3)CC2)[NH+]=C1	REAL300004389752	1	51	0.0	-47.59	384.96	7.97	-39.62
CN1N=CC(C2CC2)=C1C(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004389753	1	47	0.0	-46.76	376.85	7.41	-39.35
CC1(C)OCC2CC21C(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004389754	1	48	0.0	-45.80	359.18	6.18	-39.62
CN1C=C(C=CC(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)N=N1	REAL300004389755	1	43	0.0	-49.34	353.49	5.47	-43.87
COC1(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)CCC(F)(F)CC1	REAL300004389756	1	50	0.0	-44.29	371.35	6.95	-37.34
CC(=CC(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1)C(C)(C)C	REAL300004389757	1	49	0.0	-43.46	367.09	8.41	-35.05
CC1(C)CC(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)CC(C)(C)C1	REAL300004389758	1	58	0.0	-45.57	416.20	9.75	-35.82
O=C([O-])C1=CC=C(N2CCN(C(=O)CN3C=C(C4CC4)C=N3)CC2)[NH+]=C1	REAL300004389759	1	47	0.0	-54.29	375.51	7.96	-46.33
O=C([O-])C1=CC=C(N2CCN(C(=O)C3=CC=CC4=C3COCC4)CC2)[NH+]=C1	REAL300004389760	1	48	0.0	-47.07	370.72	7.53	-39.54
O=C([O-])C1=CC=C(N2CCN(C(=O)C3CC4(CC4(F)F)C3)CC2)[NH+]=C1	REAL300004389761	1	44	0.0	-50.57	355.52	8.23	-42.34
CC1=CC(F)=CC(C)=C1C(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004389762	1	46	0.0	-45.53	368.90	8.72	-36.81
CSC(C)(C)C(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004389763	1	43	0.0	-44.16	331.43	6.36	-37.80
CN1N=CC(C2CCC2)=C1C(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004389764	1	50	0.0	-46.56	393.41	7.91	-38.65
O=C([O-])C1=CC=C(N2CCN(C(=O)C3(N4C=NN=N4)CC3)CC2)[NH+]=C1	REAL300004389765	1	42	0.0	-45.80	342.96	6.17	-39.63
O=C([O-])C1=CC=C(N2CCN(C(=O)C3=C4C=CNC4=NC=N3)CC2)[NH+]=C1	REAL300004389766	1	42	0.0	-46.96	341.21	7.26	-39.70
CCCCCC1=NNC(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)=C1	REAL300004389767	1	52	0.0	-46.64	405.78	7.94	-38.70
O=C([O-])C1=CC=C(N2CCN(C(=O)C3=C4C(Cl)=CC=CN4N=C3)CC2)[NH+]=C1	REAL300004389768	1	43	0.0	-48.77	359.29	7.66	-41.11
O=C([O-])C1=CC=C(N2CCN(C(=O)C3=C(C4=NOC=C4)OC=N3)CC2)[NH+]=C1	REAL300004389769	1	42	0.0	-49.86	345.54	4.89	-44.97
CC(C)C1=CC=CC=C1C(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004389770	1	49	0.0	-44.58	377.42	9.31	-35.27
CC(=CC(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1)C1=CC=CO1	REAL300004389771	1	44	0.0	-44.95	352.39	7.79	-37.16
COC1=CC=C([C@@H]2C[C@H]2C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C=C1	REAL300004389772	1	51	0.0	-48.46	400.87	9.06	-39.40
COCC1=CN=CC(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)=C1	REAL300004389773	1	46	0.0	-47.14	369.56	5.28	-41.86
O=C([O-])C1=CC=C(N2CCN(C(=O)C3(C(F)(F)F)CCCCC3)CC2)[NH+]=C1	REAL300004389774	1	49	0.0	-43.16	361.22	8.21	-34.95
CCCCC(C)(F)C(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004389775	1	48	0.0	-42.92	364.37	7.99	-34.93
COC1=CC=CC=C1C(F)(F)C(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004389776	1	47	0.0	-45.21	378.16	7.79	-37.42
CC1=NNC2=CC=C(C(=O)N3CCN(C4=CC=C(C(=O)[O-])C=[NH+]4)CC3)C=C12	REAL300004389777	1	46	0.0	-48.78	368.17	6.71	-42.07
O=C([O-])C1=CC=C(N2CCN(C(=O)C3=COC(C4=CC=CN=C4)=N3)CC2)[NH+]=C1	REAL300004389778	1	45	0.0	-44.10	371.22	5.34	-38.76
O=C([O-])C1=CC=C(N2CCN(C(=O)C3CCCC4CC43)CC2)[NH+]=C1	REAL300004389779	1	47	0.0	-46.28	351.51	8.45	-37.83
O=C([O-])C1=CC=C(N2CCN(C(=O)C3=CC=C(CF)C=C3)CC2)[NH+]=C1	REAL300004389780	1	43	0.0	-46.51	347.61	8.25	-38.26
COC(C(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1)C1CCOC1	REAL300004389781	1	48	0.0	-47.25	361.90	5.22	-42.03
CC(C)(C)N1N=NC(CC(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)=N1	REAL300004389782	1	50	0.0	-53.92	397.36	6.04	-47.88
O=C([O-])C1=CC=C(N2CCN(C(=O)C3=CC=C4COCCC4=C3)CC2)[NH+]=C1	REAL300004389783	1	48	0.0	-47.53	373.32	7.53	-40.00
O=C([O-])C1=CC=C(N2CCN(C(=O)CCC3CC3(F)F)CC2)[NH+]=C1	REAL300004389784	1	43	0.0	-50.66	350.09	7.96	-42.70
COCCCOCCC(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004389785	1	50	0.0	-46.67	394.66	5.36	-41.31
CC1=C(CC(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)OC=C1	REAL300004389786	1	43	0.0	-50.41	345.29	7.22	-43.19
CC(C)(C(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1)N1C=CC=N1	REAL300004389787	1	46	0.0	-54.82	349.67	6.53	-48.29
COC1=CC=C(OC(C)(C)C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C=C1	REAL300004389788	1	54	0.0	-44.71	406.13	7.43	-37.28
COC1=CC=CC(CC(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)=C1Cl	REAL300004389789	1	47	0.0	-49.25	387.03	8.23	-41.02
O=C([O-])C1=CC=C(N2CCN(C(=O)C3(N4C=NN=N4)CCOCC3)CC2)[NH+]=C1	REAL300004389790	1	49	0.0	-46.41	371.05	5.56	-40.85
O=C([O-])C1=CC=C(N2CCN(C(=O)C3=NN4C=CC=NC4=N3)CC2)[NH+]=C1	REAL300004389791	1	41	0.0	-51.85	337.00	8.41	-43.44
O=C([O-])C1=CC=C(N2CCN(C(=O)C3=C4C=CSC4=NC=N3)CC2)[NH+]=C1	REAL300004389792	1	41	0.0	-45.23	345.33	7.61	-37.62
CC(C)(OC1=CC=CC=C1)C(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004389793	1	50	0.0	-43.64	376.62	8.15	-35.49
CC1=CC=CC=C1C1(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)CCC1	REAL300004389794	1	53	0.0	-43.85	390.10	9.95	-33.90
CC1=C(S(C)(=O)=O)C=C(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)O1	REAL300004389795	1	46	0.0	-56.00	381.43	4.16	-51.84
CC1=COC=C1C(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004389796	1	40	0.0	-47.77	320.95	6.24	-41.53
O=C([O-])C1=CC=C(N2CCN(C(=O)C3=CC4=CSC=C4S3)CC2)[NH+]=C1	REAL300004389797	1	40	0.0	-45.05	347.17	7.78	-37.27
CC1=CC=CC=C1CC(C)C(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004389798	1	52	0.0	-45.88	395.31	9.98	-35.90
CC1=C(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)OC(C(F)F)=C1	REAL300004389799	1	43	0.0	-45.50	353.91	7.58	-37.92
O=C([O-])C1=CC=C(N2CCN(C(=O)C3C4CC5=C(Cl)C=CC=C5C43)CC2)[NH+]=C1	REAL300004389800	1	48	0.0	-48.23	386.48	10.66	-37.57
O=C([O-])C1=CC=C(N2CCN(C(=O)C3=CC=C(C4CC4)C=C3)CC2)[NH+]=C1	REAL300004389801	1	47	0.0	-45.32	368.82	9.52	-35.80
COC(C(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1)C1CCCC1	REAL300004389802	1	50	0.0	-48.36	375.93	8.08	-40.28
CC1=CC=CC=C1[C@@H]1C[C@H]1C(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004389803	1	50	0.0	-46.03	389.43	10.47	-35.56
O=C([O-])C1=CC=C(N2CCN(C(=O)C3CC4=CC=CC=C4CO3)CC2)[NH+]=C1	REAL300004389804	1	48	0.0	-49.79	372.93	8.95	-40.84
COC(C(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1)C1CCCCC1	REAL300004389805	1	53	0.0	-48.21	393.21	8.56	-39.65
CC(CC1=CC=CO1)C(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004389806	1	46	0.0	-46.04	362.43	7.73	-38.31
CC1CC2=CC(C(=O)N3CCN(C4=CC=C(C(=O)[O-])C=[NH+]4)CC3)=CC=C2O1	REAL300004389807	1	48	0.0	-46.64	376.64	8.06	-38.58
CC1(C)CCC1C(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004389808	1	46	0.0	-44.77	342.99	7.64	-37.13
O=C([O-])C1=CC=C(N2CCN(C(=O)C3CC4(C3)CCCCC4)CC2)[NH+]=C1	REAL300004389809	1	53	0.0	-45.63	389.47	9.58	-36.05
O=C([O-])C1=CC=C(N2CCN(C(=O)C3=CC(Cl)=CC4=CC=CC=C43)CC2)[NH+]=C1	REAL300004389810	1	46	0.0	-44.87	381.50	10.19	-34.68
COCC1=CSC(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)=C1	REAL300004389811	1	44	0.0	-46.94	363.66	6.09	-40.85
CC[C@@H]1CCO[C@@H]1C(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004389812	1	47	0.0	-49.07	349.16	7.37	-41.70
CC(CC(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1)C1CCCO1	REAL300004389813	1	50	0.0	-44.62	375.97	7.09	-37.53
CC1=CC=C2OC=C(CC(=O)N3CCN(C4=CC=C(C(=O)[O-])C=[NH+]4)CC3)C2=C1	REAL300004389814	1	49	0.0	-51.69	393.30	9.47	-42.22
COC(C(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1)C1=CC=C(F)C=C1	REAL300004389815	1	47	0.0	-50.99	377.15	8.31	-42.68
O=C([O-])C1=CC=C(N2CCN(C(=O)C3CC4=C(Cl)C=CC=C43)CC2)[NH+]=C1	REAL300004389816	1	44	0.0	-48.95	365.42	9.44	-39.51
O=C([O-])C1=CC=C(N2CCN(C(=O)C3=CC=C(C4=CSN=N4)C=C3)CC2)[NH+]=C1	REAL300004389817	1	45	0.0	-53.62	374.40	7.41	-46.21
CC(CC(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1)C1=CC=CO1	REAL300004389818	1	46	0.0	-45.67	362.80	7.93	-37.74
O=C([O-])C1=CC=C(N2CCN(C(=O)C3CCC4=CC=CC=C4CC3)CC2)[NH+]=C1	REAL300004389819	1	53	0.0	-49.04	396.87	10.39	-38.65
O=C([O-])C1=CC=C(N2CCN(C(=O)CC(C3CCC3)C3CCC3)CC2)[NH+]=C1	REAL300004389820	1	56	0.0	-44.26	408.70	10.63	-33.63
CC1=CC=C(COC(C)C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C=C1	REAL300004389821	1	53	0.0	-51.17	415.22	9.96	-41.21
CCCC(OCC)C(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004389822	1	49	0.0	-48.99	372.49	7.67	-41.32
COC1CC(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C1	REAL300004389823	1	44	0.0	-44.95	342.98	5.66	-39.29
O=C([O-])C1=CC=C(N2CCN(C(=O)C3C4CC5=CC=CC=C5C43)CC2)[NH+]=C1	REAL300004389824	1	48	0.0	-46.55	370.01	10.14	-36.41
O=C([O-])C1=CC=C(N2CCN(C(=O)C3COC4=CC(F)=CC=C4C3)CC2)[NH+]=C1	REAL300004389825	1	48	0.0	-47.13	380.19	8.23	-38.90
CCOC(C(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1)C1CC1	REAL300004389826	1	47	0.0	-49.06	362.20	7.80	-41.26
CC1=C(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C=C(S(C)(=O)=O)O1	REAL300004389827	1	46	0.0	-51.94	384.92	3.93	-48.01
CC1=CC=CC=C1COC(C)C(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004389828	1	53	0.0	-51.13	410.74	9.99	-41.14
CCC1(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)CCC(F)(F)CC1	REAL300004389829	1	52	0.0	-47.49	375.53	8.58	-38.91
CN1N=CC(C(F)(F)F)=C1C(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004389830	1	43	0.0	-48.43	366.16	6.30	-42.13
O=C([O-])C1=CC=C(N2CCN(C(=O)[C@@H]3OCCO[C@@H]3C3=CC=CC=C3)CC2)[NH+]=C1	REAL300004389831	1	52	0.0	-45.95	385.04	8.52	-37.43
CC1=CCC(C)(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)CC1	REAL300004389832	1	50	0.0	-46.43	364.41	8.37	-38.06
CC(C)(C)O[C@@H]1C[C@H]1C(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004389833	1	50	0.0	-44.17	385.06	7.44	-36.73
O=C([O-])C1=CC=C(N2CCN(C(=O)C3=CSC(C(F)(F)F)=C3)CC2)[NH+]=C1	REAL300004389834	1	40	0.0	-48.15	349.77	7.61	-40.54
O=C([O-])C1=CC=C(N2CCN(C(=O)[C@@H]3CC[C@@H](C4=CC=CC=C4)C3)CC2)[NH+]=C1	REAL300004389835	1	53	0.0	-47.36	404.38	10.74	-36.62
COCCCN1C=C(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C=N1	REAL300004389836	1	50	0.0	-48.44	397.92	5.83	-42.61
O=C([O-])C1=CC=C(N2CCN(C(=O)C3=CN(C4CC4)N=C3)CC2)[NH+]=C1	REAL300004389837	1	44	0.0	-50.49	352.02	6.70	-43.79
CC1=CC(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)=NN1C1CCOCC1	REAL300004389838	1	54	0.0	-45.00	415.69	7.29	-37.71
CC1=CC=C(C2=NN(C)C=C2C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)O1	REAL300004389839	1	50	0.0	-54.43	408.31	7.79	-46.64
O=C([O-])C1=CC=C(N2CCN(C(=O)C3=C(C(F)(F)F)SC=C3)CC2)[NH+]=C1	REAL300004389840	1	40	0.0	-49.26	345.65	7.49	-41.77
CC1=NN(C2CCOCC2)C(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)=C1	REAL300004389841	1	54	0.0	-48.09	412.46	6.80	-41.29
CCOC1=CC=CC(C=CC(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)=C1	REAL300004389842	1	51	0.0	-49.30	404.10	9.14	-40.16
COC1=CC=C(C=CC(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C=C1	REAL300004389843	1	48	0.0	-48.34	382.25	8.25	-40.09
O=C([O-])C1=CC=C(N2CCN(C(=O)C3=C4CCCCN4C=C3)CC2)[NH+]=C1	REAL300004389844	1	48	0.0	-45.39	368.37	8.77	-36.62
O=C([O-])C1=CC=C(N2CCN(C(=O)C3CCC4C(C3)C4(F)F)CC2)[NH+]=C1	REAL300004389845	1	47	0.0	-50.64	357.80	8.39	-42.25
CC(F)(F)C1(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)CC1	REAL300004389846	1	43	0.0	-42.24	340.04	7.32	-34.92
O=C([O-])C1=CC=C(N2CCN(C(=O)C3(C(F)(F)F)CCOCC3)CC2)[NH+]=C1	REAL300004389847	1	47	0.0	-45.39	352.10	5.79	-39.60
O=C([O-])C1=CC=C(N2CCN(C(=O)C3=CN(C4CC4)N=N3)CC2)[NH+]=C1	REAL300004389848	1	43	0.0	-43.79	347.29	5.86	-37.93
CS(=O)(=O)N1CCC[C@H](C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C1	REAL300004389849	1	51	0.0	-48.06	399.85	4.53	-43.53
O=C([O-])C1=CC=C(N2CCN(C(=O)COCC(F)F)CC2)[NH+]=C1	REAL300004389850	1	40	0.0	-55.51	331.58	6.14	-49.37
O=C([O-])C1=CC=C(N2CCN(C(=O)C3=NOC4=C3COCC4)CC2)[NH+]=C1	REAL300004389851	1	44	0.0	-44.00	347.87	5.61	-38.39
CCCC1CCCC1C(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004389852	1	52	0.0	-45.29	389.84	9.56	-35.73
O=C([O-])C1=CC=C(N2CCN(C(=O)C3=C(Cl)SC=C3)CC2)[NH+]=C1	REAL300004389853	1	37	0.0	-46.92	324.98	6.96	-39.96
CC1=NC=CN=C1C(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004389854	1	41	0.0	-46.28	333.21	4.58	-41.70
CSC1=CC(C)=C(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)O1	REAL300004389855	1	44	0.0	-44.17	362.16	7.65	-36.52
O=C([O-])C1=CC=C(N2CCN(C(=O)C3=C4C=CSC4=CN=C3)CC2)[NH+]=C1	REAL300004389856	1	42	0.0	-45.77	349.83	6.89	-38.88
O=C([O-])C1=CC=C(N2CCN(C(=O)CC3=CSC=N3)CC2)[NH+]=C1	REAL300004389857	1	39	0.0	-50.19	327.47	5.59	-44.60
CCOC1(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)CCOCC1	REAL300004389858	1	51	0.0	-43.19	371.79	5.36	-37.83
CC1=CC(CC(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)=CC(C)=C1	REAL300004389859	1	49	0.0	-47.97	386.80	9.76	-38.21
O=C([O-])C1=CC=C(N2CCN(C(=O)C3C4CCCCCCC43)CC2)[NH+]=C1	REAL300004389860	1	53	0.0	-44.50	388.29	10.00	-34.50
O=C([O-])C1=CC=C(N2CCN(C(=O)C3=CC4=NN=NN4C=C3)CC2)[NH+]=C1	REAL300004389861	1	41	0.0	-53.96	340.72	5.73	-48.23
O=C([O-])C1=CC=C(N2CCN(C(=O)C3CCC(C4CC4)CC3)CC2)[NH+]=C1	REAL300004389862	1	53	0.0	-45.06	385.76	9.64	-35.42
O=C([O-])C1=CC=C(N2CCN(C(=O)C3=C4SC=CC4=NC=N3)CC2)[NH+]=C1	REAL300004389863	1	41	0.0	-45.62	345.97	7.46	-38.16
CCCCCCCCC(C)C(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004389864	1	60	0.0	-45.20	449.52	11.23	-33.97
CN1N=CC(Cl)=C1C(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004389865	1	40	0.0	-46.85	342.33	5.78	-41.07
CC1=CC(F)=C(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C(F)=C1	REAL300004389866	1	43	0.0	-46.39	357.49	8.37	-38.02
COC1=CC=CC(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)=C1OC(C)C	REAL300004389867	1	54	0.0	-50.01	420.19	9.02	-40.99
COCC(OC)C(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004389868	1	44	0.0	-48.75	347.12	4.56	-44.19
O=C([O-])C1=CC=C(N2CCN(C(=O)C=CC3=CC=CS3)CC2)[NH+]=C1	REAL300004389869	1	41	0.0	-45.26	343.00	8.02	-37.24
O=C([O-])C1=CC=C(N2CCN(C(=O)C3CCCC4(CC4)C3)CC2)[NH+]=C1	REAL300004389870	1	50	0.0	-45.43	376.17	9.15	-36.28
COC1=CC=CC(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)=C1C	REAL300004389871	1	47	0.0	-46.59	366.54	7.48	-39.11
O=C([O-])C1=CC=C(N2CCN(C(=O)C3CC4(CC4)C3)CC2)[NH+]=C1	REAL300004389872	1	44	0.0	-45.79	342.63	8.07	-37.72
CN1C=C(CCC(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)N=N1	REAL300004389873	1	45	0.0	-49.93	362.16	5.72	-44.21
CCOCCOCCCC(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004389874	1	53	0.0	-50.84	416.47	6.48	-44.36
O=C([O-])C1=CC=C(N2CCN(C(=O)C3CCCC3CC3=CC=CC=C3)CC2)[NH+]=C1	REAL300004389875	1	56	0.0	-46.45	419.80	11.75	-34.70
COC1=CC=CC(C(OC)C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)=C1	REAL300004389876	1	51	0.0	-47.27	400.25	7.54	-39.73
COCCOCCOCCCC(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004389877	1	57	0.0	-52.35	450.09	5.85	-46.50
O=C([O-])C1=CC=C(N2CCN(C(=O)C3=CC=CC=C3CN3C=CN=N3)CC2)[NH+]=C1	REAL300004389878	1	49	0.0	-48.70	392.34	7.77	-40.93
O=C([O-])C1=CC=C(N2CCN(C(=O)C3=CC=CC=C3CN3C=CN=N3)CC2)[NH+]=C1	REAL300004389879	1	49	0.0	-48.70	392.34	7.77	-40.93
CCCN1N=CC=C1C(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004389880	1	46	0.0	-46.97	357.67	6.76	-40.21
CC(C)(C)C1=CC=C(C=CC(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C=C1	REAL300004389881	1	56	0.0	-46.30	428.93	11.25	-35.05
O=C([O-])C1=CC=C(N2CCN(C(=O)[C@H]3C[C@H]4C[C@H]4C3)CC2)[NH+]=C1	REAL300004389882	1	44	0.0	-46.10	337.40	8.02	-38.08
O=C([O-])C1=CC=C(N2CCN(C(=O)C3CCC4(CC4)CC3)CC2)[NH+]=C1	REAL300004389883	1	50	0.0	-45.92	376.31	9.15	-36.77
O=C([O-])C1=CC=C(N2CCN(C(=O)C3CCC4=CC(F)=CC=C43)CC2)[NH+]=C1	REAL300004389884	1	47	0.0	-50.03	373.02	9.47	-40.56
CC1=CC=C([C@@H]2C[C@H]2C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C=C1C	REAL300004389885	1	53	0.0	-46.39	410.02	11.17	-35.22
CC1=CC=CC=C1COCC(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004389886	1	50	0.0	-51.43	394.63	9.53	-41.90
CC1=CC=CC(COCC(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)=C1	REAL300004389887	1	50	0.0	-51.30	399.85	9.51	-41.79
CC1=CC=C(COCC(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C=C1	REAL300004389888	1	50	0.0	-51.28	399.85	9.52	-41.76
O=C([O-])C1=CC=C(N2CCN(C(=O)[C@@H]3CCCC[C@H]3C(F)(F)F)CC2)[NH+]=C1	REAL300004389889	1	49	0.0	-46.22	377.57	8.87	-37.35
CC(C)C1=CC=CC(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)=C1	REAL300004389890	1	49	0.0	-45.48	379.79	9.33	-36.15
O=C([O-])C1=CC=C(N2CCN(C(=O)C3=CC=CC(CN4C=CN=N4)=C3)CC2)[NH+]=C1	REAL300004389891	1	49	0.0	-53.27	397.25	7.85	-45.42
CCOC1(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)CCC1	REAL300004389892	1	47	0.0	-42.82	359.12	6.74	-36.08
CCN1N=CC(Cl)=C1C(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004389893	1	43	0.0	-47.22	364.11	6.67	-40.55
CCCCC(C(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1)C(C)C	REAL300004389894	1	54	0.0	-45.07	387.97	9.28	-35.79
CCOCCN1C=C(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C=N1	REAL300004389895	1	50	0.0	-47.01	398.25	6.01	-41.00
CC(=CC(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1)C1=CC=CS1	REAL300004389896	1	44	0.0	-43.73	361.40	8.76	-34.97
O=C([O-])C1=CC=C(N2CCN(C(=O)C3=CSC=C3C(F)(F)F)CC2)[NH+]=C1	REAL300004389897	1	40	0.0	-49.24	345.69	7.48	-41.76
COCC1(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)CCCCC1	REAL300004389898	1	53	0.0	-47.60	381.11	6.97	-40.63
CC1(C)CC1(C(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1)C1=CC=CC=C1	REAL300004389899	1	53	0.0	-43.98	404.61	10.44	-33.54
COC1=CC=C(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C(O)=C1	REAL300004389900	1	45	0.0	-50.06	359.60	4.21	-45.85
COC(C(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1)C1CC1	REAL300004389901	1	44	0.0	-47.87	341.82	6.91	-40.96
CCC1CCC(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)O1	REAL300004389902	1	47	0.0	-50.37	359.04	7.40	-42.97
COC(C)(C(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1)C1=CC=CC=C1F	REAL300004389903	1	50	0.0	-46.03	376.76	7.90	-38.13
CC1OCCCC1C(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004389904	1	47	0.0	-45.88	354.93	6.14	-39.74
COC1CCCC(CC(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C1	REAL300004389905	1	53	0.0	-45.75	396.29	7.73	-38.02
O=C([O-])C1=CC=C(N2CCN(C(=O)CC3CC(F)(F)C3)CC2)[NH+]=C1	REAL300004389906	1	43	0.0	-50.01	345.01	7.70	-42.31
CC1=C2SC(C(=O)N3CCN(C4=CC=C(C(=O)[O-])C=[NH+]4)CC3)=CC2=CC=C1	REAL300004389907	1	46	0.0	-45.20	376.76	9.45	-35.75
CC1CC(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)CO1	REAL300004389908	1	44	0.0	-46.48	336.20	5.44	-41.04
CCC(C)C(OC)C(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004389909	1	49	0.0	-49.05	366.35	7.20	-41.85
COCCOC1CCC(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)CC1	REAL300004389910	1	57	0.0	-49.73	423.01	6.79	-42.94
O=C([O-])C1=CC=C(N2CCN(C(=O)CC3=CC=CC(C4CC4)=C3)CC2)[NH+]=C1	REAL300004389911	1	50	0.0	-48.03	393.19	10.54	-37.49
CC1=C(C)C=C2C(C(=O)N3CCN(C4=CC=C(C(=O)[O-])C=[NH+]4)CC3)=COC2=C1	REAL300004389912	1	49	0.0	-49.81	386.11	9.12	-40.69
COC(C(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1)C1CCC1	REAL300004389913	1	47	0.0	-48.03	359.12	7.49	-40.54
CCOC1CC(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C1	REAL300004389914	1	47	0.0	-48.84	365.64	6.64	-42.20
O=C([O-])C1=CC=C(N2CCN(C(=O)C(C3CCC3)C3CCC3)CC2)[NH+]=C1	REAL300004389915	1	53	0.0	-46.08	392.45	9.65	-36.43
O=C([O-])C1=CC=C(N2CCN(C(=O)[C@@H]3C[C@H]4CC[C@@H]3O4)CC2)[NH+]=C1	REAL300004389916	1	45	0.0	-49.59	339.53	5.94	-43.65
CC1CCN2C=C(C(=O)N3CCN(C4=CC=C(C(=O)[O-])C=[NH+]4)CC3)N=C2C1	REAL300004389917	1	50	0.0	-43.41	384.48	9.06	-34.35
O=C([O-])C1=CC=C(N2CCN(C(=O)[C@@H]3C[C@H]3C3CCOCC3)CC2)[NH+]=C1	REAL300004389918	1	51	0.0	-47.36	388.79	7.89	-39.47
O=C([O-])C1=CC=C(N2CCN(C(=O)[C@@H]3CC[C@H](CC4=CC=CC=C4)O3)CC2)[NH+]=C1	REAL300004389919	1	54	0.0	-51.21	418.92	10.59	-40.62
CCC(CC(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1)C(C)(C)C	REAL300004389920	1	54	0.0	-44.54	383.19	8.75	-35.79
CCC1=CC=C(F)C=C1C(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004389921	1	46	0.0	-43.90	364.87	8.87	-35.03
COCC1=C(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C=CS1	REAL300004389922	1	44	0.0	-47.16	362.61	6.20	-40.96
CN1C=CC2=CC=C(C(=O)N3CCN(C4=CC=C(C(=O)[O-])C=[NH+]4)CC3)C=C21	REAL300004389923	1	47	0.0	-47.39	373.39	9.16	-38.23
O=C([O-])C1=CC=C(N2CCN(C(=O)C3(C4CCCCO4)CCC3)CC2)[NH+]=C1	REAL300004389924	1	54	0.0	-42.33	387.82	8.51	-33.82
COC1=CC=C(F)C(OC)=C1C(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004389925	1	48	0.0	-47.18	392.13	6.45	-40.73
CNC1=NC(C)=CC(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)=N1	REAL300004389926	1	46	0.0	-43.72	367.30	7.38	-36.34
CN1C=C(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)N=N1	REAL300004389927	1	39	0.0	-44.47	317.11	4.31	-40.16
O=C([O-])C1=CC=C(N2CCN(C(=O)C3=CN(CC4=CC=CC=N4)N=N3)CC2)[NH+]=C1	REAL300004389928	1	48	0.0	-46.66	393.61	6.40	-40.26
COC1=CC2=C(C=C1C(=O)N1CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC1)OCO2	REAL300004389929	1	47	0.0	-48.13	375.84	5.77	-42.36
O=C([O-])C1=CC=C(N2CCN(C(=O)C=CC3=CC=C(Cl)S3)CC2)[NH+]=C1	REAL300004389930	1	41	0.0	-45.02	360.07	8.63	-36.39
O=C([O-])C1=CC=C(N2CCN(C(=O)C3=NN(C4CCOCC4)C=C3)CC2)[NH+]=C1	REAL300004389931	1	51	0.0	-45.20	394.21	6.64	-38.56
CC1=C(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C=C(C2=CC=CC=C2)O1	REAL300004389932	1	50	0.0	-46.31	399.39	10.06	-36.25
O=C([O-])C1=CC=C(N2CCN(C(=O)CC3CCC(F)(F)CC3)CC2)[NH+]=C1	REAL300004389933	1	49	0.0	-47.15	374.96	8.88	-38.27
CC1=CN(CC(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)N=C1C(F)(F)F	REAL300004389934	1	46	0.0	-57.95	382.58	7.32	-50.63
CC1=CC=CC([C@@H]2C[C@H]2C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)=C1	REAL300004389935	1	50	0.0	-46.36	393.01	10.63	-35.73
O=C([O-])C1=CC=C(N2CCN(C(=O)C3=C(C(F)F)N=CO3)CC2)[NH+]=C1	REAL300004389936	1	39	0.0	-49.92	325.01	3.47	-46.45
O=C([O-])C1=CC=C(N2CCN(C(=O)C3=CC=C(C(F)F)O3)CC2)[NH+]=C1	REAL300004389937	1	40	0.0	-46.04	335.78	6.90	-39.14
CC1=C2C=C(C(=O)N3CCN(C4=CC=C(C(=O)[O-])C=[NH+]4)CC3)NC2=C(F)C=C1	REAL300004389938	1	47	0.0	-45.58	377.19	8.57	-37.01
CCOC(C(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1)C(C)C	REAL300004389939	1	49	0.0	-48.84	367.78	7.45	-41.39
O=C([O-])C1=CC=C(N2CCN(C(=O)CC3=CC(Cl)=CC(Cl)=C3)CC2)[NH+]=C1	REAL300004389940	1	43	0.0	-49.11	377.45	9.45	-39.66
CC1=CN2C=C(C(=O)N3CCN(C4=CC=C(C(=O)[O-])C=[NH+]4)CC3)N=C2C=C1	REAL300004389941	1	46	0.0	-44.27	368.21	9.44	-34.83
O=C([O-])C1=CC=C(N2CCN(C(=O)C3=CC=NN3CC3CCC3)CC2)[NH+]=C1	REAL300004389942	1	50	0.0	-46.34	384.33	8.12	-38.22
COC1=CC=C2C=C(C(=O)N3CCN(C4=CC=C(C(=O)[O-])C=[NH+]4)CC3)SC2=C1	REAL300004389943	1	47	0.0	-45.97	384.94	8.04	-37.93
CC1=CC(C)=C(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)S1	REAL300004389944	1	43	0.0	-44.45	349.08	7.92	-36.53
O=C([O-])C1=CC=C(N2CCN(C(=O)C34CC3CCCC4)CC2)[NH+]=C1	REAL300004389945	1	47	0.0	-45.14	346.20	8.08	-37.06
O=C([O-])C1=CC=C(N2CCN(C(=O)C3(C(F)F)CCC3)CC2)[NH+]=C1	REAL300004389946	1	43	0.0	-45.65	330.65	6.91	-38.74
CC(C)(C(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1)C1CCCCO1	REAL300004389947	1	53	0.0	-48.00	380.04	7.05	-40.95
CC(=CC1CCC(C)CC1)C(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004389948	1	56	0.0	-46.03	409.71	10.19	-35.84
CN1N=C(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C2=CC=CC=C21	REAL300004389949	1	46	0.0	-46.66	367.70	7.97	-38.69
CC1OC(C)C(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C1C	REAL300004389950	1	50	0.0	-49.32	372.68	6.59	-42.73
O=C([O-])C1=CC=C(N2CCN(C(=O)[C@]34CCC[C@H]3OCC4)CC2)[NH+]=C1	REAL300004389951	1	48	0.0	-48.54	351.82	6.24	-42.30
CC(C)C(C)(CC1=CC=CC=C1)C(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004389952	1	58	0.0	-44.98	411.21	10.42	-34.56
CC1=CC=CC=C1C1(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)CCCC1	REAL300004389953	1	56	0.0	-44.29	401.90	10.29	-34.00
O=C([O-])C1=CC=C(N2CCN(C(=O)C3CCC3C3=CC=C(F)C=C3)CC2)[NH+]=C1	REAL300004389954	1	50	0.0	-48.62	393.54	10.22	-38.40
O=C([O-])C1=CC=C(N2CCN(C(=O)C3=COC(C(F)F)=C3)CC2)[NH+]=C1	REAL300004389955	1	40	0.0	-46.56	335.03	6.55	-40.01
O=C([O-])C1=CC=C(N2CCN(C(=O)C3CC(C4CC4)C3)CC2)[NH+]=C1	REAL300004389956	1	47	0.0	-46.09	362.10	8.85	-37.24
CSCCCCCCC(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004389957	1	52	0.0	-46.88	414.69	9.80	-37.08
CCC1=C(CC(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C2=CC=CC=C2O1	REAL300004389958	1	52	0.0	-51.91	410.64	10.32	-41.59
CCOC(C)(C)C(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004389959	1	46	0.0	-43.76	346.28	6.01	-37.75
O=C([O-])C1=CC=C(N2CCN(C(=O)[C@@H]3C[C@H]3C3=CSC=C3)CC2)[NH+]=C1	REAL300004389960	1	44	0.0	-46.23	362.12	8.73	-37.50
CC1=CC=C(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C=C1C(F)(F)F	REAL300004389961	1	46	0.0	-49.13	373.17	8.92	-40.21
CCOC1=CC=CC(CCC(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)=C1	REAL300004389962	1	53	0.0	-46.94	416.73	9.47	-37.47
CC1C(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C1C1CC1	REAL300004389963	1	47	0.0	-44.29	363.19	9.06	-35.23
O=C([O-])C1=CC=C(N2CCN(C(=O)C3CCCC34CC4)CC2)[NH+]=C1	REAL300004389964	1	47	0.0	-45.32	353.39	8.74	-36.58
CC1(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)COC2=CC=CC=C2O1	REAL300004389965	1	49	0.0	-47.44	379.61	7.82	-39.62
CC1=CN2C=C(CC(=O)N3CCN(C4=CC=C(C(=O)[O-])C=[NH+]4)CC3)N=C2S1	REAL300004389966	1	46	0.0	-56.38	382.43	9.07	-47.31
O=C([O-])C1=CC=C(N2CCN(C(=O)CC3CC4=CC=CC=C4O3)CC2)[NH+]=C1	REAL300004389967	1	48	0.0	-51.83	378.65	9.05	-42.78
CC1(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)CC2CCC1C2	REAL300004389968	1	50	0.0	-46.55	354.52	8.13	-38.42
CC1(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)CCC(F)(F)CC1	REAL300004389969	1	49	0.0	-47.52	359.10	8.08	-39.44
O=C([O-])C1=CC=C(N2CCN(C(=O)[C@@H]3CCCC[C@@H]3C(F)(F)F)CC2)[NH+]=C1	REAL300004389970	1	49	0.0	-45.74	368.93	8.58	-37.16
CC(C(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1)N1C=CC(C(F)(F)F)=N1	REAL300004389971	1	46	0.0	-51.73	382.54	7.01	-44.72
CC1=CC(C)=C(C=CC(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C=C1C	REAL300004389972	1	53	0.0	-46.76	408.67	10.64	-36.12
O=C([O-])C1=CC=C(N2CCN(C(=O)C=CC3=CC=C4NC=CC4=C3)CC2)[NH+]=C1	REAL300004389973	1	48	0.0	-49.50	384.14	8.96	-40.54
O=C([O-])C1=CC=C(N2CCN(C(=O)C3=CN(CC4CCCC4)N=C3)CC2)[NH+]=C1	REAL300004389974	1	53	0.0	-51.37	407.93	8.68	-42.69
COCCN1C=C(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C=N1	REAL300004389975	1	47	0.0	-47.19	376.40	5.04	-42.15
CC1=CC=CC(COC(C)C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)=C1	REAL300004389976	1	53	0.0	-51.26	415.21	9.95	-41.31
CC1(C)[C@H](C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)[C@H]1C1=CC=CC=C1	REAL300004389977	1	53	0.0	-46.56	408.18	10.88	-35.68
COC1=CC(C)=CC(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)=C1C	REAL300004389978	1	50	0.0	-46.35	388.82	8.08	-38.27
COCCN1N=CC(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)=C1C	REAL300004389979	1	50	0.0	-46.44	395.77	5.54	-40.90
O=C([O-])C1=CC=C(N2CCN(C(=O)C3=CC=CN=N3)CC2)[NH+]=C1	REAL300004389980	1	38	0.0	-43.86	308.66	5.07	-38.79
O=C([O-])C1=CC=C(N2CCN(C(=O)CC3(C4=CC=CC=C4)CC3)CC2)[NH+]=C1	REAL300004389981	1	50	0.0	-46.43	392.08	10.56	-35.87
O=C([O-])C1=CC=C(N2CCN(C(=O)CC3=COC4=CC(Cl)=CC=C34)CC2)[NH+]=C1	REAL300004389982	1	46	0.0	-51.73	388.55	9.34	-42.39
CCC1=C2C=C(C(=O)N3CCN(C4=CC=C(C(=O)[O-])C=[NH+]4)CC3)NC2=CC=C1	REAL300004389983	1	50	0.0	-47.18	392.36	9.27	-37.91
O=C([O-])C1=CC=C(N2CCN(C(=O)[C@@H]3OCCO[C@@H]3C(F)(F)F)CC2)[NH+]=C1	REAL300004389984	1	45	0.0	-46.19	347.52	5.94	-40.25
O=C([O-])C1=CC=C(N2CCN(C(=O)C3C4CC5=CC(Cl)=CC=C5C43)CC2)[NH+]=C1	REAL300004389985	1	48	0.0	-47.51	386.74	10.67	-36.84
CC1CC(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C(C)O1	REAL300004389986	1	47	0.0	-47.66	357.73	6.35	-41.31
O=C([O-])C1=CC=C(N2CCN(C(=O)C3CC4CC3C3CC34)CC2)[NH+]=C1	REAL300004389987	1	48	0.0	-46.09	353.08	8.92	-37.17
O=C([O-])C1=CC=C(N2CCN(C(=O)C3CC4=CC=C(Cl)C=C43)CC2)[NH+]=C1	REAL300004389988	1	44	0.0	-45.67	363.77	9.38	-36.29
CCN1C=C(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C(C)=N1	REAL300004389989	1	46	0.0	-50.31	364.54	6.62	-43.69
O=C([O-])C1=CC=C(N2CCN(C(=O)C3=CC=C(C4CCOCC4)C=C3)CC2)[NH+]=C1	REAL300004389990	1	54	0.0	-46.21	412.13	8.81	-37.40
O=C([O-])C1=CC=C(N2CCN(C(=O)CCC3=CC=C(C(F)F)C=C3)CC2)[NH+]=C1	REAL300004389991	1	49	0.0	-47.12	397.59	10.13	-36.99
O=C([O-])C1=CC=C(N2CCN(C(=O)C3=CN=CC(C(F)F)=C3)CC2)[NH+]=C1	REAL300004389992	1	42	0.0	-47.11	347.82	6.54	-40.57
O=C([O-])C1=CC=C(N2CCN(C(=O)[C@@H]3CCCC[C@@H]3C3=CC=CC=C3)CC2)[NH+]=C1	REAL300004389993	1	56	0.0	-43.15	407.61	11.27	-31.88
O=C([O-])C1=CC=C(N2CCN(C(=O)CN3C=CC=CC3=O)CC2)[NH+]=C1	REAL300004389994	1	43	0.0	-56.61	348.15	7.00	-49.61
O=C([O-])C1=CC=C(N2CCN(C(=O)C3=C4C=NNC4=CC=C3)CC2)[NH+]=C1	REAL300004389995	1	43	0.0	-49.03	346.23	6.05	-42.98
O=C([O-])C1=CC=C(N2CCN(C(=O)CN3CCCCC3=O)CC2)[NH+]=C1	REAL300004389996	1	47	0.0	-50.52	364.46	6.70	-43.82
O=C([O-])C1=CC=C(N2CCN(C(=O)CCN3C=C(Cl)C=N3)CC2)[NH+]=C1	REAL300004389997	1	43	0.0	-46.34	363.44	6.92	-39.42
CC1=C(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C=CN1	REAL300004389998	1	41	0.0	-45.60	325.03	5.95	-39.65
O=C([O-])C1=CC=C(N2CCN(C(=O)C=C3CCC3)CC2)[NH+]=C1	REAL300004389999	1	41	0.0	-45.31	321.93	7.41	-37.90
CN1N=C(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C=C1C1CC1	REAL300004390000	1	47	0.0	-45.52	372.33	7.79	-37.73
O=C([O-])C1=CC=C(N2CCN(C(=O)C3=CC=CC4=CC=CN=C43)CC2)[NH+]=C1	REAL300004390001	1	45	0.0	-50.63	360.49	8.17	-42.46
O=C([O-])C1=CC=C(N2CCN(C(=O)CCN3C=CC=N3)CC2)[NH+]=C1	REAL300004390002	1	43	0.0	-46.54	346.36	6.42	-40.12
O=C([O-])C1=CC=C(N2CCN(C(=O)CC3=CC=CN=C3)CC2)[NH+]=C1	REAL300004390003	1	42	0.0	-50.84	338.84	6.67	-44.17
O=C([O-])C1=CC=C(N2CCN(C(=O)CCC3=CC=NC=C3)CC2)[NH+]=C1	REAL300004390004	1	45	0.0	-47.93	360.28	7.51	-40.42
O=C([O-])C1=CC=C(N2CCN(C(=O)C3=CC=CC4=CN=CC=C43)CC2)[NH+]=C1	REAL300004390005	1	45	0.0	-49.58	359.19	7.92	-41.66
CN1C=C(CC(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C=N1	REAL300004390006	1	43	0.0	-52.07	346.80	6.23	-45.84
CN(C)C1=CC(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)=CC=N1	REAL300004390007	1	47	0.0	-47.98	367.88	7.22	-40.76
O=C([O-])C1=CC=C(N2CCN(C(=O)CC3=CC=CN=C3)CC2)[NH+]=C1	REAL300004390008	1	42	0.0	-50.84	338.84	6.67	-44.17
CN1C=NC(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)=C1	REAL300004390009	1	40	0.0	-44.75	321.61	7.53	-37.22
CN1C=NC=C1C(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004390010	1	40	0.0	-47.01	317.00	6.49	-40.52
CC1=NC(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)=CN1	REAL300004390011	1	40	0.0	-44.22	321.24	5.68	-38.54
CN1C=NC2=CC(C(=O)N3CCN(C4=CC=C(C(=O)[O-])C=[NH+]4)CC3)=CC=C21	REAL300004390012	1	46	0.0	-53.32	367.13	8.72	-44.60
O=C([O-])C1=CC=C(N2CCN(C(=O)CCC3=CC=NC=N3)CC2)[NH+]=C1	REAL300004390013	1	44	0.0	-46.96	354.56	7.26	-39.70
CN1N=CC=C1COCC(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004390014	1	47	0.0	-56.47	379.31	6.56	-49.91
O=C([O-])C1=CC=C(N2CCN(C(=O)CCC3=CC=CC=N3)CC2)[NH+]=C1	REAL300004390015	1	45	0.0	-45.88	359.58	7.50	-38.38
CC1=CC(=O)N(CC(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C=C1	REAL300004390016	1	46	0.0	-57.98	369.63	7.68	-50.30
O=C([O-])C1=CC=C(N2CCN(C(=O)CC3=CC4=NNC=C4C=C3)CC2)[NH+]=C1	REAL300004390017	1	46	0.0	-54.79	370.26	7.18	-47.61
CC(C)CN1C=C(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C=N1	REAL300004390018	1	49	0.0	-46.00	380.73	7.61	-38.39
O=C([O-])C1=CC=C(N2CCN(C(=O)C3CC[NH+](C4CC4)CC3)CC2)N=C1	REAL300004390019	0	52	0.0	-78.00	392.63	9.02	-68.98
CC(C)(C(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1)C1=CC=CN=C1	REAL300004390020	1	48	0.0	-44.33	358.07	7.04	-37.29
O=C([O-])C1=CC=C(N2CCN(C(=O)C3=CC=NC4=CC=NC=C43)CC2)[NH+]=C1	REAL300004390021	1	44	0.0	-50.68	354.49	6.01	-44.67
O=C([O-])C1=CC=C(N2CCN(C(=O)C3=C(C4CC4)N=CO3)CC2)[NH+]=C1	REAL300004390022	1	43	0.0	-47.06	345.24	4.77	-42.29
COC1=NSC(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)=C1	REAL300004390023	1	40	0.0	-46.32	337.26	3.28	-43.04
CCOC(C(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1)C1CCOC1	REAL300004390024	1	51	0.0	-52.63	378.52	6.38	-46.25
CC(C(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1)C(C)C(C)(C)C	REAL300004390025	1	54	0.0	-45.33	381.59	8.39	-36.94
COC1=CC=CC(C(C)(C)C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)=C1	REAL300004390026	1	53	0.0	-44.28	392.21	8.25	-36.03
CC(C)(C)CC1=CC=C(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C=C1	REAL300004390027	1	55	0.0	-45.24	415.33	10.42	-34.82
CCOC1COCCC1CC(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004390028	1	54	0.0	-46.42	407.26	6.72	-39.70
CCC1CCCCC1C(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004390029	1	52	0.0	-44.07	370.52	8.99	-35.08
CCOC1CC2(CC2C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C1	REAL300004390030	1	51	0.0	-47.13	396.59	8.07	-39.06
O=C([O-])C1=CC=C(N2CCN(C(=O)C3=CN(C(F)F)N=C3)CC2)[NH+]=C1	REAL300004390031	1	40	0.0	-47.97	335.71	5.37	-42.60
O=C([O-])C1=CC=C(N2CCN(C(=O)C3=CC(C(F)(F)F)=NC=N3)CC2)[NH+]=C1	REAL300004390032	1	41	0.0	-45.44	348.60	7.35	-38.09
CCCC1=CC=C(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)S1	REAL300004390033	1	46	0.0	-44.35	374.36	8.95	-35.40
CCOCCCCCC(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004390034	1	52	0.0	-48.15	403.98	7.82	-40.33
O=C([O-])C1=CC=C(N2CCN(C(=O)CCCOC3CCOCC3)CC2)[NH+]=C1	REAL300004390035	1	54	0.0	-50.45	414.08	6.53	-43.92
CCN1C=C(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C(C2CC2)=N1	REAL300004390036	1	50	0.0	-49.37	397.78	8.26	-41.11
CSC1=CC(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)=CO1	REAL300004390037	1	41	0.0	-49.49	344.23	6.70	-42.79
O=C([O-])C1=CC=C(N2CCN(C(=O)C3=CN=C4C=CC=CN34)CC2)[NH+]=C1	REAL300004390038	1	43	0.0	-48.83	342.44	7.84	-40.99
CCN1CCOCC1C(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004390039	1	49	0.0	-46.05	362.85	3.51	-42.54
CC1=CC=C(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C(C2CC2)=N1	REAL300004390040	1	49	0.0	-47.27	384.71	8.59	-38.68
O=C([O-])C1=CC=C(N2CCN(C(=O)C3COCCN3C3CCCC3)CC2)[NH+]=C1	REAL300004390041	1	56	0.0	-44.88	403.55	5.59	-39.29
O=C([O-])C1=CC=C(N2CCN(C(=O)C3=CN=C4CCCCN34)CC2)[NH+]=C1	REAL300004390042	1	47	0.0	-46.99	360.13	7.41	-39.58
O=C([O-])C1=CC=C(N2CCN(C(=O)C3CCC[N@@H+]3C3CC3)CC2)N=C1	REAL300004390043	0	49	0.0	-71.18	372.94	8.36	-62.82
O=C([O-])C1=CC=C(N2CCN(C(=O)C3CCC[N@H+]3C3CC3)CC2)N=C1	REAL300004390043	1	49	0.0	-71.37	367.74	8.21	-63.16
O=C([O-])C1=CC=C(N2CCN(C(=O)C3CCN(CC(F)(F)F)C3)CC2)[NH+]=C1	REAL300004390044	1	48	0.0	-46.94	378.29	5.62	-41.32
CCCC(C(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1)C1=CC=CC=N1	REAL300004390045	1	51	0.0	-43.89	395.90	8.40	-35.49
CN1N=NC2=C(C(=O)N3CCN(C4=CC=C(C(=O)[O-])C=[NH+]4)CC3)C=CN=C21	REAL300004390046	1	44	0.0	-58.05	357.95	5.18	-52.87
O=C([O-])C1=CC=C(N2CCN(C(=O)C3(C4=CC=CN=C4)CCCC3)CC2)[NH+]=C1	REAL300004390047	1	52	0.0	-45.21	385.18	8.77	-36.44
O=C([O-])C1=CC=C(N2CCN(C(=O)C3CCC4=CC=CN=C43)CC2)[NH+]=C1	REAL300004390048	1	46	0.0	-43.79	360.36	7.61	-36.18
CC1=NC=C2CCC(C(=O)N3CCN(C4=CC=C(C(=O)[O-])C=[NH+]4)CC3)CN12	REAL300004390049	1	50	0.0	-51.94	385.05	8.32	-43.62
CC(CC1=CNC=N1)C(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004390050	1	46	0.0	-48.23	358.22	7.63	-40.60
O=C([O-])C1=CC=C(N2CCN(C(=O)C3=CN=C4CCCN34)CC2)[NH+]=C1	REAL300004390051	1	44	0.0	-51.98	344.19	7.33	-44.65
O=C([O-])C1=CC=C(N2CCN(C(=O)CCC3=CC=CC4=CC=CC=C43)CC2)[NH+]=C1	REAL300004390052	1	52	0.0	-46.56	407.89	11.38	-35.18
CC(CCC1=CC=C(F)C=C1)C(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004390053	1	52	0.0	-49.56	409.41	10.48	-39.08
CC(C)(CC(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1)C1=CC=C(F)C=C1	REAL300004390054	1	52	0.0	-47.57	395.77	10.06	-37.51
COCC1=CC=C(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C=C1F	REAL300004390055	1	47	0.0	-46.81	378.36	7.36	-39.45
O=C([O-])C1=CC=C(N2CCN(C(=O)C3CCC34CCOCC4)CC2)[NH+]=C1	REAL300004390056	1	51	0.0	-45.12	365.32	6.98	-38.14
CCOC(C(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1)C1CCOCC1	REAL300004390057	1	54	0.0	-50.75	405.68	7.13	-43.62
CCOC(C(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1)C1CCCC1	REAL300004390058	1	53	0.0	-48.67	391.33	8.79	-39.88
CC1CC1C1CC1C(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004390059	1	47	0.0	-42.88	356.68	9.01	-33.87
CC1(C)CC2=CC=C(C(=O)N3CCN(C4=CC=C(C(=O)[O-])C=[NH+]4)CC3)C=C2O1	REAL300004390060	1	51	0.0	-49.69	394.88	8.59	-41.10
CCN1N=CC(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)=C1C	REAL300004390061	1	46	0.0	-46.39	362.10	6.49	-39.90
O=C([O-])C1=CC=C(N2CCN(C(=O)C3=CC4=C(C5CC5)C=CC=C4N3)CC2)[NH+]=C1	REAL300004390062	1	51	0.0	-47.58	398.77	9.92	-37.66
O=C([O-])C1=CC=C(N2CCN(C(=O)C3=CN(CC4CC4)N=C3)CC2)[NH+]=C1	REAL300004390063	1	47	0.0	-46.58	374.05	7.56	-39.02
O=C([O-])C1=CC=C(N2CCN(C(=O)[C@@H]3OC[C@@H]4CCC[C@@H]43)CC2)[NH+]=C1	REAL300004390064	1	48	0.0	-50.91	356.12	7.35	-43.56
O=C([O-])C1=CC=C(N2CCN(C(=O)C(=O)C3=CC=C(F)C=C3)CC2)[NH+]=C1	REAL300004390065	1	42	0.0	-46.05	352.19	7.49	-38.56
CC1=C(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C=CN1C	REAL300004390066	1	44	0.0	-45.66	344.64	7.58	-38.08
CN1N=NC(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)=N1	REAL300004390067	1	38	0.0	-46.84	311.86	3.67	-43.17
O=C([O-])C1=CC=C(N2CCN(C(=O)C3=CN=C(C4CC4)O3)CC2)[NH+]=C1	REAL300004390068	1	43	0.0	-45.53	348.77	4.97	-40.56
O=C([O-])C1=CC=C(N2CCN(C(=O)C3=CC(C4=CC=CC=C4O)=NN3)CC2)[NH+]=C1	REAL300004390069	1	48	0.0	-49.95	386.32	5.26	-44.69
N#CC1(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)CCOC1	REAL300004390070	1	42	0.0	-45.26	330.67	4.62	-40.64
CC1=NC=C(CC(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)O1	REAL300004390071	1	42	0.0	-53.59	341.38	4.04	-49.55
CCC1CCCC1(C)C(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004390072	1	52	0.0	-44.14	369.86	8.56	-35.58
O=C([O-])C1=CC=C(N2CCN(C(=O)[C@]3(C4=CC=CC=C4)C[C@@H](F)C3)CC2)[NH+]=C1	REAL300004390073	1	50	0.0	-46.44	385.29	9.86	-36.58
CC1=CC(C)=C(CC(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)S1	REAL300004390074	1	46	0.0	-47.94	375.24	8.94	-39.00
CCN1N=CC(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)=C1C1CC1	REAL300004390075	1	50	0.0	-45.36	385.82	7.89	-37.47
CC1=COC(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)=C1	REAL300004390076	1	40	0.0	-45.14	322.62	6.48	-38.66
O=C([O-])C1=CC=C(N2CCN(C(=O)C=CC3=CC=CC=C3F)CC2)[NH+]=C1	REAL300004390077	1	44	0.0	-50.74	358.29	8.95	-41.79
O=C([O-])C1=CC=C(N2CCN(C(=O)C=CC3=CC=C4OCOC4=C3)CC2)[NH+]=C1	REAL300004390078	1	47	0.0	-51.17	378.88	7.62	-43.55
O=C([O-])C1=CC=C(N2CCN(C(=O)C=CC3=CC=C(F)C=C3)CC2)[NH+]=C1	REAL300004390079	1	44	0.0	-48.14	359.18	8.98	-39.16
CC(C)(C(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1)C1=CC=C(F)C=C1F	REAL300004390080	1	49	0.0	-50.44	372.83	8.79	-41.65
C=CCCCC(C(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1)C1=CC=CC=C1	REAL300004390081	1	56	0.0	-45.52	431.74	11.34	-34.18
CC1(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)OCCC2=CC=CC=C21	REAL300004390082	1	51	0.0	-45.63	383.85	8.32	-37.31
CCCC(CC)C(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004390083	1	48	0.0	-45.65	356.54	7.81	-37.84
CC1=CC=C(Cl)C=C1OCC(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004390084	1	47	0.0	-49.45	389.70	9.59	-39.86
O=C([O-])C1=CC=C(N2CCN(C(=O)C3C4(CC4)C34CC4)CC2)[NH+]=C1	REAL300004390085	1	45	0.0	-45.22	359.13	9.33	-35.89
CC(C)(C)C12CC(C(=O)N3CCN(C4=CC=C(C(=O)[O-])C=[NH+]4)CC3)(C1)C2	REAL300004390086	1	53	0.0	-45.36	399.80	9.76	-35.60
CC1=CC(C(F)(F)F)=NC(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)=N1	REAL300004390087	1	44	0.0	-46.29	372.68	6.91	-39.38
O=C([O-])C1=CC=C(N2CCN(C(=O)C3=C(C(F)F)C=CS3)CC2)[NH+]=C1	REAL300004390088	1	40	0.0	-48.46	344.62	7.42	-41.04
CC1(C)CCC(CC(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)OC1	REAL300004390089	1	53	0.0	-47.09	394.87	8.44	-38.65
CC(C)(CC(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1)CC(F)F	REAL300004390090	1	48	0.0	-46.94	361.72	8.05	-38.89
O=C([O-])C1=CC=C(N2CCN(C(=O)CN3CCCCS3(=O)=O)CC2)[NH+]=C1	REAL300004390091	1	48	0.0	-56.64	381.48	4.07	-52.57
O=C([O-])C1=CC=C(N2CCN(C(=O)C3CCC=CCC3)CC2)[NH+]=C1	REAL300004390092	1	47	0.0	-46.32	350.85	8.22	-38.10
CC1=C(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C2=CNN=C2C=C1	REAL300004390093	1	46	0.0	-49.19	370.01	6.79	-42.40
O=C([O-])C1=CC=C(N2CCN(C(=O)C3CCOC4=C(F)C=CC=C43)CC2)[NH+]=C1	REAL300004390094	1	48	0.0	-52.32	377.59	8.13	-44.19
CS(=O)(=O)C1CCC(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)CC1	REAL300004390095	1	52	0.0	-56.24	403.92	5.18	-51.06
CCC(CC1=CC=CC(C)=C1)C(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004390096	1	55	0.0	-46.38	421.78	10.90	-35.48
CC(C)(C)OC1=CC=CC(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)=C1	REAL300004390097	1	53	0.0	-48.65	397.80	8.48	-40.17
CC1=CC=C([N+](=O)[O-])C(C)=C1C(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004390098	1	48	0.0	-49.87	387.88	9.30	-40.57
CC1(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)CC(F)(F)C1	REAL300004390099	1	43	0.0	-47.24	334.51	7.17	-40.07
CC(C)OC1(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)CCC1	REAL300004390100	1	50	0.0	-42.72	371.00	7.77	-34.95
CC1=CC=C2OCC(C(=O)N3CCN(C4=CC=C(C(=O)[O-])C=[NH+]4)CC3)=CC2=C1	REAL300004390101	1	49	0.0	-45.11	391.27	8.75	-36.36
COC1=CC=C(C=CC(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C=C1OC	REAL300004390102	1	52	0.0	-51.33	411.41	8.15	-43.18
COC1=CC=C(OC)C(C=CC(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)=C1	REAL300004390103	1	52	0.0	-48.64	410.57	7.57	-41.07
O=C([O-])C1=CC=C(N2CCN(C(=O)C=CC3=CSC=C3)CC2)[NH+]=C1	REAL300004390104	1	41	0.0	-46.07	342.87	7.89	-38.18
CC1(C)CCC2=C(C1)C(C(=O)N1CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC1)=NO2	REAL300004390105	1	52	0.0	-42.57	392.35	8.93	-33.64
CCC1=NN(C)C(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)=C1	REAL300004390106	1	46	0.0	-47.75	359.82	6.50	-41.25
O=C([O-])C1=CC=C(N2CCN(C(=O)CC3=CSC(C4CC4)=N3)CC2)[NH+]=C1	REAL300004390107	1	46	0.0	-49.61	380.47	7.61	-42.00
CC1CCC(OCC(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)CC1	REAL300004390108	1	53	0.0	-49.05	401.27	9.07	-39.98
CC1=C(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C(C(F)(F)F)=CO1	REAL300004390109	1	43	0.0	-46.77	365.02	7.43	-39.34
O=C([O-])C1=CC=C(N2CCN(C(=O)CCC3CCC4=CC=CC=C43)CC2)[NH+]=C1	REAL300004390110	1	53	0.0	-47.63	405.98	10.92	-36.71
O=C([O-])C1=CC=C(N2CCN(C(=O)C[C@@H]3C[C@H]3C3CC3)CC2)[NH+]=C1	REAL300004390111	1	47	0.0	-45.95	368.71	9.47	-36.48
O=C([O-])C1=CC=C(N2CCN(C(=O)C3=CC(C(F)(F)F)=CC=N3)CC2)[NH+]=C1	REAL300004390112	1	42	0.0	-45.99	353.29	7.50	-38.49
C=CC(C)(C)CC(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004390113	1	46	0.0	-44.19	345.82	7.73	-36.46
O=C([O-])C1=CC=C(N2CCN(C(=O)COC3CC3)CC2)[NH+]=C1	REAL300004390114	1	41	0.0	-50.51	328.91	6.59	-43.92
CC1(C)COC(CCC(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C1	REAL300004390115	1	53	0.0	-44.92	402.60	7.71	-37.21
CC(C)(CC(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1)CC(F)(F)F	REAL300004390116	1	48	0.0	-48.78	365.55	8.15	-40.63
COC1=CC=C2CC(C(=O)N3CCN(C4=CC=C(C(=O)[O-])C=[NH+]4)CC3)CCC2=C1	REAL300004390117	1	54	0.0	-48.23	413.19	9.50	-38.73
C=C(C)[C@@H]1OCC[C@@H]1C(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004390118	1	48	0.0	-47.91	355.16	6.44	-41.47
O=C([O-])C1=CC=C(N2CCN(C(=O)C3=CC=C(CN4C=CN=C4)C=C3)CC2)[NH+]=C1	REAL300004390119	1	50	0.0	-51.38	402.90	10.69	-40.69
O=C([O-])C1=CC=C(N2CCN(C(=O)CCN3C=CN=C3)CC2)[NH+]=C1	REAL300004390120	1	43	0.0	-49.56	345.88	8.04	-41.52
C[N@@H+]1CCCCC1C(=O)N1CCN(C2=CC=C(C(=O)[O-])C=N2)CC1	REAL300004390121	0	48	0.0	-73.90	348.39	7.14	-66.76
C[N@H+]1CCCCC1C(=O)N1CCN(C2=CC=C(C(=O)[O-])C=N2)CC1	REAL300004390121	1	48	0.0	-77.26	351.34	7.30	-69.96
O=C([O-])C1=CC=C(N2CCN(C(=O)CN3CCOCC3)CC2)[NH+]=C1	REAL300004390123	1	46	0.0	-47.37	350.50	3.40	-43.97
O=C([O-])C1=CC=C(N2CCN(C(=O)C3=NC=CC=N3)CC2)[NH+]=C1	REAL300004390124	1	38	0.0	-48.93	310.74	5.37	-43.56
O=C([O-])C1=CC=C(N2CCN(C(=O)CC3CCC4(CCC4)CO3)CC2)[NH+]=C1	REAL300004390125	1	54	0.0	-47.54	402.96	9.04	-38.50
CC1COC(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C1	REAL300004390126	1	44	0.0	-50.28	337.34	6.43	-43.85
O=C([O-])C1=CC=C(N2CCN(C(=O)[C@@H]3CCO[C@H]3C3CC3)CC2)[NH+]=C1	REAL300004390127	1	48	0.0	-48.27	365.76	7.09	-41.18
O=C([O-])C1=CC=C(N2CCN(C(=O)C3CC4CCC(C3)S4)CC2)[NH+]=C1	REAL300004390128	1	48	0.0	-50.97	358.49	8.32	-42.65
O=C([O-])C1=CC=C(N2CCN(C(=O)C3=CSC=C3C(F)F)CC2)[NH+]=C1	REAL300004390129	1	40	0.0	-46.06	339.79	7.25	-38.81
O=C([O-])C1=CC=C(N2CCN(C(=O)[C@@H]3[C@@H](C4=CC=CC=C4)C3(F)F)CC2)[NH+]=C1	REAL300004390130	1	47	0.0	-47.99	383.15	9.86	-38.13
O=C([O-])C1=CC=C(N2CCN(C(=O)CCCCC3=CC=CC=C3)CC2)[NH+]=C1	REAL300004390131	1	52	0.0	-46.76	408.37	10.80	-35.96
COC1(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)CCCC1	REAL300004390132	1	47	0.0	-42.96	348.83	6.33	-36.63
CCC1=CC(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)=NO1	REAL300004390133	1	42	0.0	-42.69	338.32	6.87	-35.82
CC1(C)COC(CC(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C1	REAL300004390134	1	50	0.0	-48.24	380.55	7.55	-40.69
CC1=CN2N=CC(C(=O)N3CCN(C4=CC=C(C(=O)[O-])C=[NH+]4)CC3)=C2N=C1	REAL300004390135	1	45	0.0	-52.55	363.85	6.95	-45.60
O=C([O-])C1=CC=C(N2CCN(C(=O)CC3CCC4(CCC4)O3)CC2)[NH+]=C1	REAL300004390136	1	51	0.0	-48.88	388.13	8.43	-40.45
C=C1CCC(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)CC1	REAL300004390137	1	47	0.0	-46.26	357.39	8.29	-37.97
O=C([O-])C1=CC=C(N2CCN(C(=O)C3CCOC4(CCC4)C3)CC2)[NH+]=C1	REAL300004390138	1	51	0.0	-47.93	381.43	7.37	-40.56
O=C([O-])C1=CC=C(N2CCN(C(=O)C3CCC=CCCC3)CC2)[NH+]=C1	REAL300004390139	1	50	0.0	-46.21	358.76	8.54	-37.67
CCN1N=C(C2CC2)C=C1C(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004390140	1	50	0.0	-47.17	390.42	8.12	-39.05
CN1N=C2CCCC2=C1C(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004390141	1	47	0.0	-48.02	370.80	7.15	-40.87
CC1=CC=C([N+](=O)[O-])C(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)=C1C	REAL300004390142	1	48	0.0	-48.92	384.85	9.61	-39.31
CC(C(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1)C1CCCO1	REAL300004390143	1	47	0.0	-48.39	356.45	6.13	-42.26
O=C([O-])C1=CC=C(N2CCN(C(=O)C3=CC4=CC=CC=C4N=C3)CC2)[NH+]=C1	REAL300004390144	1	45	0.0	-46.69	360.85	7.72	-38.97
O=C([O-])C1=CC=C(N2CCN(C(=O)C3CC4(C3)CC(F)(F)C4)CC2)[NH+]=C1	REAL300004390145	1	47	0.0	-49.67	372.41	8.75	-40.92
CCSC1=CC=CC=C1CC(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004390146	1	50	0.0	-46.83	402.95	10.22	-36.61
O=C([O-])C1=CC=C(N2CCN(C(=O)CC3CCC4=C(C=CS4)C3=O)CC2)[NH+]=C1	REAL300004390147	1	49	0.0	-52.27	394.56	10.31	-41.96
O=C([O-])C1=CC=C(N2CCN(C(=O)C3(C4CC4)CC3)CC2)[NH+]=C1	REAL300004390148	1	44	0.0	-45.71	328.23	8.00	-37.71
COC1(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)CCSC1	REAL300004390149	1	45	0.0	-44.23	340.01	6.45	-37.78
O=C([O-])C1=CC=C(N2CCN(C(=O)C3=CC=NN3C3CC3)CC2)[NH+]=C1	REAL300004390150	1	44	0.0	-47.30	347.70	7.05	-40.25
O=C([O-])C1=CC=C(N2CCN(C(=O)C3(C4CC4)CCC3)CC2)[NH+]=C1	REAL300004390151	1	47	0.0	-45.94	350.42	9.04	-36.90
CC12CC3CC(C1)CC(C(=O)N1CCN(C4=CC=C(C(=O)[O-])C=[NH+]4)CC1)(C3)C2	REAL300004390152	1	57	0.0	-46.20	395.19	9.58	-36.62
O=C([O-])C1=CC=C(N2CCN(C(=O)C3(C4CCCCC4)CC3)CC2)[NH+]=C1	REAL300004390153	1	53	0.0	-46.18	387.30	9.78	-36.40
COC1=CC=CC(C(F)F)=C1C(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004390154	1	47	0.0	-45.62	379.57	8.13	-37.49
COC1=CC=CC2=C(C(=O)N3CCN(C4=CC=C(C(=O)[O-])C=[NH+]4)CC3)C=NN21	REAL300004390155	1	47	0.0	-50.81	376.82	5.94	-44.87
CC1CCC2=C(C1)C(C(=O)N1CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC1)=NN2	REAL300004390156	1	50	0.0	-44.52	381.27	7.45	-37.07
CN1N=C2CCCCC2=C1C(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004390157	1	50	0.0	-47.20	388.63	7.69	-39.51
C[N@@H+]1CCCC[C@H]1C(=O)N1CCN(C2=CC=C(C(=O)[O-])C=N2)CC1	REAL300004390158	0	48	0.0	-73.49	358.63	7.56	-65.93
C[N@H+]1CCCC[C@H]1C(=O)N1CCN(C2=CC=C(C(=O)[O-])C=N2)CC1	REAL300004390158	1	48	0.0	-77.24	351.32	7.29	-69.95
CN1N=C(C2=CC=CC=C2)C=C1C(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004390159	1	50	0.0	-49.00	396.38	8.74	-40.26
CN1N=C(C(F)(F)F)C=C1C(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004390160	1	43	0.0	-47.30	357.62	6.37	-40.93
C[C@@H]1CC=CC[C@H]1C(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004390161	1	47	0.0	-44.51	354.64	8.47	-36.04
O=C([O-])C1=CC=C(N2CCN(C(=O)CCCC3=CC=C(C4CC4)C=C3)CC2)[NH+]=C1	REAL300004390162	1	56	0.0	-48.33	436.10	12.13	-36.20
O=C([O-])C1=CC=C(N2CCN(C(=O)C3=CC4=C(CCOC4)NC3=O)CC2)[NH+]=C1	REAL300004390163	1	48	0.0	-47.82	375.75	4.46	-43.36
CCN1C=C(Cl)C=C1C(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004390164	1	44	0.0	-44.28	359.68	8.28	-36.00
COC1=CC(OC)=NC(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)=N1	REAL300004390165	1	46	0.0	-46.41	375.41	2.64	-43.77
CC1(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)CCCS1(=O)=O	REAL300004390166	1	46	0.0	-46.73	352.31	4.15	-42.58
O=C([O-])C1=CC=C(N2CCN(C(=O)C3=NOC(CC4=CC=CC=C4)=C3)CC2)[NH+]=C1	REAL300004390167	1	49	0.0	-43.93	398.20	9.89	-34.04
COC1=CC2=NC=C(C(=O)N3CCN(C4=CC=C(C(=O)[O-])C=[NH+]4)CC3)C=C2C=C1	REAL300004390168	1	49	0.0	-52.89	390.33	7.11	-45.78
CC(=O)C1=CC=C(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C=C1C	REAL300004390169	1	48	0.0	-52.08	375.83	8.52	-43.56
CCN1N=C(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C=C1C1CC1	REAL300004390170	1	50	0.0	-44.70	393.89	8.66	-36.04
N#CC1(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)CC2CCC1C2	REAL300004390171	1	48	0.0	-44.02	360.00	7.70	-36.32
COC1=NC=C(C=CC(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C=N1	REAL300004390172	1	46	0.0	-51.90	374.74	3.66	-48.24
N#CC1(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)CCC1	REAL300004390173	1	41	0.0	-45.75	325.89	6.47	-39.28
CC1=NNC2=C(C(=O)N3CCN(C4=CC=C(C(=O)[O-])C=[NH+]4)CC3)C=CC=C12	REAL300004390174	1	46	0.0	-50.32	368.77	6.71	-43.61
O=C([O-])C1=CC=C(N2CCN(C(=O)C3CCOC4(CCCC4)C3)CC2)[NH+]=C1	REAL300004390175	1	54	0.0	-47.86	394.48	7.87	-39.99
CCOC1C(C)C1C(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004390176	1	47	0.0	-43.96	368.83	6.93	-37.03
COC1=C2C=C(C(=O)N3CCN(C4=CC=C(C(=O)[O-])C=[NH+]4)CC3)NC2=CC=C1	REAL300004390177	1	48	0.0	-49.93	379.51	7.18	-42.75
CC1=CC(C)=C(CC(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C(=O)N1	REAL300004390178	1	49	0.0	-54.07	386.52	6.50	-47.57
O=C([O-])C1=CC=C(N2CCN(C(=O)C3=CC=C4NC=CC4=N3)CC2)[NH+]=C1	REAL300004390179	1	43	0.0	-45.07	345.58	6.63	-38.44
CN1C=C(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C(C2CCCC2)=N1	REAL300004390180	1	53	0.0	-49.34	408.64	8.37	-40.97
CCCCC1(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)CC1	REAL300004390181	1	49	0.0	-45.16	377.58	8.98	-36.18
O=C([O-])C1=CC=C(N2CCN(C(=O)[C@]34C[C@H]3CCC4)CC2)[NH+]=C1	REAL300004390182	1	44	0.0	-46.24	338.86	8.02	-38.22
CN1C=NC(C=CC(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)=C1	REAL300004390183	1	44	0.0	-47.34	357.31	8.38	-38.96
O=C([O-])C1=CC=C(N2CCN(C(=O)CC3CC=CCC3)CC2)[NH+]=C1	REAL300004390184	1	47	0.0	-46.14	355.87	8.64	-37.50
CC(SC1=CC=C(F)C=C1)C(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004390185	1	47	0.0	-49.71	385.90	9.37	-40.34
O=C([O-])C1=CC=C(N2CCN(C(=O)C3=C(C(F)F)SC=C3)CC2)[NH+]=C1	REAL300004390186	1	40	0.0	-46.38	339.83	7.32	-39.06
O=C([O-])C1=CC=C(N2CCN(C(=O)C[C@@H]3C[C@H]3CC3=CC=CC=C3)CC2)[NH+]=C1	REAL300004390187	1	53	0.0	-46.32	417.86	11.69	-34.63
O=C([O-])C1=CC=C(N2CCN(C(=O)C3=CC=C(CN4C=CN=N4)O3)CC2)[NH+]=C1	REAL300004390188	1	46	0.0	-53.96	378.89	6.40	-47.56
O=C([O-])C1=CC=C(N2CCN(C(=O)C3=CN(C4=CC=CC=N4)N=C3)CC2)[NH+]=C1	REAL300004390189	1	46	0.0	-50.51	374.27	7.87	-42.64
CC1=CC=C(CC(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C=C1Cl	REAL300004390190	1	46	0.0	-48.73	379.47	9.56	-39.17
CC1=CC(C)=NN1CCCC(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004390191	1	52	0.0	-54.17	409.58	8.29	-45.88
O=C([O-])C1=CC=C(N2CCN(C(=O)C3=NC=CC4=CC=CN=C43)CC2)[NH+]=C1	REAL300004390192	1	44	0.0	-49.31	352.84	7.29	-42.02
CC1(CC(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)CCS(=O)(=O)N1	REAL300004390193	1	48	0.0	-55.94	375.19	2.57	-53.37
O=C([O-])C1=CC=C(N2CCN(C(=O)C3=CC=NC4=CC(Cl)=CC=C43)CC2)[NH+]=C1	REAL300004390194	1	45	0.0	-48.68	374.98	8.47	-40.21
COC1=CC=CC(CC(C)CC(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)=C1	REAL300004390195	1	56	0.0	-49.30	429.02	9.73	-39.57
CC(C)C1CC(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)CCO1	REAL300004390196	1	53	0.0	-47.58	394.67	7.60	-39.98
O=C([O-])C1=CC=C(N2CCN(C(=O)C3=CC=CC4=C3CCOC4)CC2)[NH+]=C1	REAL300004390197	1	48	0.0	-45.78	370.72	7.49	-38.29
O=C([O-])C1=CC=C(N2CCN(C(=O)CC3CCC(C4CC4)O3)CC2)[NH+]=C1	REAL300004390198	1	51	0.0	-48.64	390.88	8.96	-39.68
O=C([O-])C1=CC=C(N2CCN(C(=O)C3CC[C@@H]4C[C@@H]4CC3)CC2)[NH+]=C1	REAL300004390199	1	50	0.0	-45.16	360.28	8.96	-36.20
CC1(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C=CCC1	REAL300004390200	1	44	0.0	-45.52	330.38	7.30	-38.22
O=C([O-])C1=CC=C(N2CCN(C(=O)C3(CCC4=CC=CC=C4)CC3)CC2)[NH+]=C1	REAL300004390201	1	53	0.0	-45.54	415.98	11.21	-34.33
COC1=CC=C(CCC(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C=N1	REAL300004390202	1	49	0.0	-48.59	392.42	5.93	-42.66
CC1(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)CCOC2=CC=CC=C21	REAL300004390203	1	51	0.0	-43.64	379.99	7.89	-35.75
O=C([O-])C1=CC=C(N2CCN(C(=O)C3(C4=CC=CC=C4)CCCO3)CC2)[NH+]=C1	REAL300004390204	1	51	0.0	-41.64	389.49	8.77	-32.87
COC1=CC=C2NC=CC2=C1C(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004390205	1	48	0.0	-48.75	383.91	6.91	-41.84
NC1=NC(C2CCCC2)=NC=C1C(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004390206	1	53	0.0	-45.48	409.20	6.85	-38.63
CN1C=NC(C2=CC=C(C(=O)N3CCN(C4=CC=C(C(=O)[O-])C=[NH+]4)CC3)C=C2)=N1	REAL300004390207	1	49	0.0	-51.82	395.55	9.46	-42.36
CC1=CC(C)=NC(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)=C1	REAL300004390208	1	45	0.0	-43.12	356.73	7.78	-35.34
O=C([O-])C1=CC=C(N2CCN(C(=O)C3=C(C4CCCC4)N=CS3)CC2)[NH+]=C1	REAL300004390209	1	49	0.0	-46.19	387.92	7.84	-38.35
CC1=C(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C(C)N2N=CN=C2N1C	REAL300004390210	1	52	0.0	-48.59	404.53	10.66	-37.93
CC1=CC=NC=C1C=CC(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004390211	1	46	0.0	-47.39	365.56	7.70	-39.69
CC1=CC(=O)C=C(C)N1CCCC(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004390212	1	55	0.0	-68.47	423.57	9.44	-59.03
CC(C(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1)=C1CCC1	REAL300004390213	1	44	0.0	-44.54	347.54	8.22	-36.32
CC1=C(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)N=NN1C1=CN(C)N=C1	REAL300004390214	1	49	0.0	-45.60	393.77	5.98	-39.62
CC1=C(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)N=NN1C1=NN(C)C=C1	REAL300004390215	1	49	0.0	-46.86	394.10	7.18	-39.68
CCOC1=NC2=CC(C(=O)N3CCN(C4=CC=C(C(=O)[O-])C=[NH+]4)CC3)=CC=C2N1	REAL300004390216	1	50	0.0	-51.69	399.11	4.77	-46.92
CCC(CC)OC1=CC=C(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C=C1	REAL300004390217	1	56	0.0	-45.47	422.68	9.59	-35.88
CC1=CC(F)=C(CC(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C=C1F	REAL300004390218	1	46	0.0	-48.26	376.15	9.18	-39.08
O=C([O-])C1=CC=C(N2CCN(C(=O)C3=CNN=C3C3=COC=C3)CC2)[NH+]=C1	REAL300004390219	1	44	0.0	-52.86	362.26	5.52	-47.34
CN1C=C(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C(C2=COC=C2)=N1	REAL300004390220	1	47	0.0	-51.50	381.27	6.88	-44.62
COCC(C)(C)CC(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004390221	1	49	0.0	-46.95	368.75	6.54	-40.41
CC1=CN2C=CN=C2C(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)=C1	REAL300004390222	1	46	0.0	-51.68	371.98	8.86	-42.82
CC(C)(C)CCC1(O)CC(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C1	REAL300004390223	1	59	0.0	-49.27	434.34	7.21	-42.06
CCOC1=NC=CC(C)=C1C(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004390224	1	49	0.0	-47.96	391.85	5.82	-42.14
CNC1=C(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C(C)=NS1	REAL300004390225	1	44	0.0	-46.90	365.21	4.76	-42.14
CN1C=C(S(N)(=O)=O)C=C1C(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004390226	1	46	0.0	-52.95	378.06	1.73	-51.22
O=C([O-])C1=CC=C(N2CCN(C(=O)C3=CNN=C3C3=CC=CC=C3)CC2)[NH+]=C1	REAL300004390227	1	47	0.0	-52.09	376.98	7.36	-44.73
O=C([O-])C1=CC=C(N2CCN(C(=O)C3=NOC(C4=CC=CS4)=C3)CC2)[NH+]=C1	REAL300004390228	1	43	0.0	-42.91	366.82	8.16	-34.75
NS(=O)(=O)C1=CN(CC(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)N=C1	REAL300004390229	1	45	0.0	-61.51	380.60	0.69	-60.82
CC(C)CC1=NC(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)=CS1	REAL300004390230	1	48	0.0	-42.34	384.96	7.96	-34.38
NS(=O)(=O)C1=CC=C(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)S1	REAL300004390231	1	42	0.0	-52.71	365.70	1.60	-51.11
C[NH+]1CCC(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=N3)CC2)CC1	REAL300004390232	0	48	0.0	-81.89	363.05	7.62	-74.27
O=C([O-])C1=CC=C(N2CCN(C(=O)CN3C=CN=C3)CC2)[NH+]=C1	REAL300004390233	1	40	0.0	-55.76	324.83	7.46	-48.30
O=C([O-])C1=CC=C(N2CCN(C(=O)C3=CC=NC(N4C=NC=N4)=C3)CC2)[NH+]=C1	REAL300004390234	1	45	0.0	-55.22	369.12	9.27	-45.95
O=C([O-])C1=CC=C(N2CCN(C(=O)C3=NSC=C3)CC2)[NH+]=C1	REAL300004390235	1	36	0.0	-42.86	303.15	5.71	-37.15
CC1=NOC(C(F)F)=C1C(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004390236	1	42	0.0	-45.54	352.79	6.65	-38.89
O=C([O-])C1=CC=C(N2CCN(C(=O)C3=CC=C4N=CNC4=N3)CC2)[NH+]=C1	REAL300004390237	1	42	0.0	-47.65	339.60	7.15	-40.50
O=C([O-])C1=CC=C(N2CCN(C(=O)C3=CC=C4N=CN=C4N3)CC2)[NH+]=C1	REAL300004390237	1	42	0.0	-55.21	345.15	6.40	-48.81
CC1=C(C)NC(=O)C(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)=N1	REAL300004390238	1	45	0.0	-54.66	358.35	5.68	-48.98
O=C([O-])C1=CC=C(N2CCN(C(=O)C3CCN(C4=CC=CC=C4)C3)CC2)[NH+]=C1	REAL300004390239	1	52	0.0	-48.69	392.15	7.66	-41.03
CC1=C(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C=CC(=O)N1	REAL300004390240	1	43	0.0	-52.35	348.20	4.97	-47.38
O=C([O-])C1=CC=C(N2CCN(C(=O)CC3C=CCCC3)CC2)[NH+]=C1	REAL300004390241	1	47	0.0	-45.96	356.16	8.59	-37.37
CC1=CC=C(CC(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C(Cl)=C1	REAL300004390242	1	46	0.0	-47.45	379.31	9.53	-37.92
O=C([O-])C1=CC=C(N2CCN(C(=O)CC3=CC4=CC=NC=C4C=C3)CC2)[NH+]=C1	REAL300004390243	1	48	0.0	-52.07	384.98	8.92	-43.15
O=C([O-])C1=CC=C(N2CCN(C(=O)CC3=CC4=CNN=C4C=C3)CC2)[NH+]=C1	REAL300004390244	1	46	0.0	-55.33	370.23	7.16	-48.17
O=C([O-])C1=CC=C(N2CCN(C(=O)CC3=CC=CC(C(F)F)=C3)CC2)[NH+]=C1	REAL300004390245	1	46	0.0	-50.13	378.17	9.39	-40.74
CC1=CC=CC(CC(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)=C1Cl	REAL300004390246	1	46	0.0	-46.95	376.95	9.45	-37.50
O=C([O-])C1=CC=C(N2CCN(C(=O)C3=CC4=NC=CN4C=C3)CC2)[NH+]=C1	REAL300004390247	1	43	0.0	-49.70	350.58	8.15	-41.55
O=C([O-])C1=CC=C(N2CCN(C(=O)C3=CC=CC4=NC=CN43)CC2)[NH+]=C1	REAL300004390248	1	43	0.0	-51.36	349.30	7.89	-43.47
O=C([O-])C1=CC=C(N2CCN(C(=O)C3=CN4N=NN=C4C=C3)CC2)[NH+]=C1	REAL300004390249	1	41	0.0	-53.43	340.53	5.72	-47.71
CC1=CN2C(C(=O)N3CCN(C4=CC=C(C(=O)[O-])C=[NH+]4)CC3)=CN=C2C=C1	REAL300004390250	1	46	0.0	-48.82	363.33	8.32	-40.50
CC1=NC(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)=C2C=CC=CN12	REAL300004390251	1	46	0.0	-46.39	365.79	9.37	-37.02
O=C([O-])C1=CC=C(N2CCN(C(=O)C3=NC=C4C=CC=CN43)CC2)[NH+]=C1	REAL300004390252	1	43	0.0	-45.03	343.82	8.79	-36.24
O=C([O-])C1=CC=C(N2CCN(C(=O)C3=C4CCCCC4=NO3)CC2)[NH+]=C1	REAL300004390253	1	46	0.0	-43.72	356.72	7.52	-36.20
COCC1(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)CC1	REAL300004390254	1	44	0.0	-43.76	343.96	6.10	-37.66
COCC(C)(C)C(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004390255	1	46	0.0	-45.86	344.59	5.22	-40.64
CC1=CC=C2OC(C(=O)N3CCN(C4=CC=C(C(=O)[O-])C=[NH+]4)CC3)CCC2=C1	REAL300004390256	1	51	0.0	-52.04	394.04	9.89	-42.15
CN1N=NC=C1C(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004390257	1	39	0.0	-48.91	312.64	3.71	-45.20
COC1=CC2=NC=C(C(=O)N3CCN(C4=CC=C(C(=O)[O-])C=[NH+]4)CC3)N2C=C1	REAL300004390258	1	47	0.0	-48.48	371.74	6.97	-41.51
O=C([O-])C1=CC=C(N2CCN(C(=O)CCC3=NOC=C3)CC2)[NH+]=C1	REAL300004390259	1	42	0.0	-47.01	340.34	6.54	-40.47
O=C([O-])C1=CC=C(N2CCN(C(=O)CCC3=CN=CN=C3)CC2)[NH+]=C1	REAL300004390260	1	44	0.0	-48.53	355.04	7.27	-41.26
COC1=COC(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)=CC1=O	REAL300004390261	1	43	0.0	-57.94	349.12	5.58	-52.36
CCC1=CN=CC(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)=C1	REAL300004390263	1	45	0.0	-47.53	357.35	7.07	-40.46
CC1=CSC(CCC(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)=N1	REAL300004390264	1	45	0.0	-47.10	371.96	6.95	-40.15
O=C([O-])C1=CC=C(N2CCN(C(=O)C3=CC4=CC=NC=C4N=C3)CC2)[NH+]=C1	REAL300004390265	1	44	0.0	-50.73	355.83	6.06	-44.67
CC1=CC=C(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)N=C1C	REAL300004390266	1	45	0.0	-43.13	352.25	7.64	-35.49
O=C([O-])C1=CC=C(N2CCN(C(=O)C3=CC4=CC=CC(F)=C4N=C3)CC2)[NH+]=C1	REAL300004390267	1	45	0.0	-48.70	365.26	7.74	-40.96
CN1C=CC(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)=C1	REAL300004390268	1	41	0.0	-45.92	325.90	7.07	-38.85
O=C([O-])C1=CC=C(N2CCN(C(=O)C3=CC=C(C4CCCC4)C=C3)CC2)[NH+]=C1	REAL300004390269	1	53	0.0	-45.02	403.76	10.62	-34.40
CC1=C(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C(C(F)(F)F)=NN1	REAL300004390270	1	43	0.0	-49.64	364.36	5.48	-44.16
CCOC1=NOC(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)=C1	REAL300004390271	1	43	0.0	-44.95	349.70	3.91	-41.04
O=C([O-])C1=CC=C(N2CCN(C(=O)C3CCCS3)CC2)[NH+]=C1	REAL300004390272	1	41	0.0	-44.37	327.26	7.04	-37.33
O=C([O-])C1=CC=C(N2CCN(C(=O)C3CCC(=O)C4=CC=CN43)CC2)[NH+]=C1	REAL300004390273	1	47	0.0	-56.37	369.47	7.96	-48.41
O=C([O-])C1=CC=C(N2CCN(C(=O)C3=CC=CC4=C3NC(=O)C=C4)CC2)[NH+]=C1	REAL300004390274	1	46	0.0	-55.88	369.66	6.69	-49.19
COCCOC1=CN=CC(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)=C1	REAL300004390275	1	50	0.0	-48.04	399.51	5.12	-42.92
NS(=O)(=O)C1=CC=C(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C=N1	REAL300004390276	1	44	0.0	-56.01	368.79	0.45	-55.56
CC(C)C1(C)CC1C(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004390277	1	49	0.0	-43.91	363.14	8.42	-35.49
CC(O)(CC(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1)C1CC1	REAL300004390278	1	47	0.0	-44.91	354.20	6.27	-38.64
O=C([O-])C1=CC=C(N2CCN(C(=O)CC3(O)CCC3)CC2)[NH+]=C1	REAL300004390279	1	44	0.0	-47.20	338.76	5.52	-41.68
CCC(O)C(C)C(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004390280	1	46	0.0	-48.94	351.46	4.40	-44.54
CC(C)C(C)(O)C(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004390281	1	46	0.0	-42.85	339.86	4.40	-38.45
COC1=CC=C(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C=C1C1CC1	REAL300004390282	1	51	0.0	-47.07	397.09	8.88	-38.19
COCC(C)CC(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004390283	1	46	0.0	-48.12	355.13	5.93	-42.19
CSCC1=NOC(CCC(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)=N1	REAL300004390284	1	48	0.0	-50.01	401.66	5.90	-44.11
CCOC1=NC(C)=CC=C1C(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004390285	1	49	0.0	-49.32	389.72	6.01	-43.31
CCCOC1=NC(C)=CC=C1C(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004390286	1	52	0.0	-49.17	411.22	6.81	-42.36
COCCC(C)(C)C(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004390287	1	49	0.0	-48.88	361.36	5.66	-43.22
COC1=CC(OC2CC2)=CC=C1C(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004390288	1	52	0.0	-49.26	408.78	8.41	-40.85
CC(C)(C)OC1=CC=C(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)N=C1	REAL300004390289	1	52	0.0	-43.14	394.23	7.54	-35.60
CC1=NC=CC(CCC(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)=N1	REAL300004390290	1	47	0.0	-47.30	376.39	7.23	-40.07
O=C([O-])C1=CC=C(N2CCN(C(=O)CCCCC3=NNN=C3)CC2)[NH+]=C1	REAL300004390291	1	48	0.0	-48.84	382.17	5.86	-42.98
C[NH+](C)CC1(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=N3)CC2)CCCCC1	REAL300004390292	0	57	0.0	-69.79	390.77	8.91	-60.88
CCC1=CC(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)=C(C)N=N1	REAL300004390293	1	47	0.0	-49.95	370.01	6.75	-43.20
CC1(CN2C=C(C(=O)N3CCN(C4=CC=C(C(=O)[O-])C=[NH+]4)CC3)N=N2)COC1	REAL300004390294	1	50	0.0	-46.18	392.13	5.02	-41.16
O=C([O-])C1=CC=C(N2CCN(C(=O)C3=C(C(F)(F)F)N=CO3)CC2)[NH+]=C1	REAL300004390295	1	39	0.0	-51.46	329.71	3.43	-48.03
CC(C)N1C=NC(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)=C1	REAL300004390296	1	46	0.0	-43.15	363.19	9.02	-34.13
C[N@H+](CCC(=O)N1CCN(C2=CC=C(C(=O)[O-])C=N2)CC1)C1CCCCC1	REAL300004390297	0	57	0.0	-79.63	417.47	9.71	-69.92
C[N@@H+](CCC(=O)N1CCN(C2=CC=C(C(=O)[O-])C=N2)CC1)C1CCCCC1	REAL300004390297	1	57	0.0	-79.27	417.47	9.73	-69.54
O=C([O-])C1=CC=C(N2CCN(C(=O)C3COCCN3CC(F)F)CC2)[NH+]=C1	REAL300004390298	1	49	0.0	-45.28	366.22	3.59	-41.69
O=C([O-])C1=CC=C(N2CCN(C(=O)C3=CN=CC(N4C=CN=N4)=C3)CC2)[NH+]=C1	REAL300004390299	1	45	0.0	-49.68	367.00	5.55	-44.13
O=C([O-])C1=CC=C(N2CCN(C(=O)C3=CN=CS3)CC2)[NH+]=C1	REAL300004390300	1	36	0.0	-48.02	303.16	4.50	-43.52
CC(C)(C)C(Br)C(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004390301	1	45	0.0	-46.23	354.53	7.57	-38.66
O=C([O-])C1=CC=C(N2CCN(C(=O)C3(O)CCCC3)CC2)[NH+]=C1	REAL300004390302	1	44	0.0	-43.42	332.60	4.21	-39.21
CC1=CC(C)=NN1CCC(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004390303	1	49	0.0	-48.21	388.95	7.53	-40.68
O=C([O-])C1=CC=C(N2CCN(C(=O)C3=CC=C(C(F)(F)F)NC3=O)CC2)[NH+]=C1	REAL300004390304	1	43	0.0	-54.57	366.55	5.39	-49.18
O=C([O-])C1=CC=C(N2CCN(C(=O)CC3=CC=NC=C3)CC2)[NH+]=C1	REAL300004390305	1	42	0.0	-51.12	338.85	6.67	-44.45
O=C([O-])C1=CC=C(N2CCN(C(=O)C3=CC4=C(N3)SC=C4)CC2)[NH+]=C1	REAL300004390306	1	41	0.0	-46.75	340.22	6.95	-39.80
O=C([O-])C1=CC=C(N2CCN(C(=O)C3=CC=C(N4C=CN=C4)N=C3)CC2)[NH+]=C1	REAL300004390308	1	46	0.0	-53.83	371.77	9.11	-44.72
O=C([O-])C1=CC=C(N2CCN(C(=O)C3CC(=O)C3)CC2)[NH+]=C1	REAL300004390309	1	39	0.0	-49.98	312.49	5.76	-44.22
CC1=NNC=C1C(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004390310	1	40	0.0	-49.61	320.15	4.45	-45.16
CC1=NOC2=NC=C(C(=O)N3CCN(C4=CC=C(C(=O)[O-])C=[NH+]4)CC3)C=C12	REAL300004390311	1	44	0.0	-52.15	357.93	4.88	-47.27
CCCN(CC)C1=CC=C(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C=C1	REAL300004390312	1	57	0.0	-45.38	433.91	10.41	-34.97
C[N@@H+]1CCCC1C(=O)N1CCN(C2=CC=C(C(=O)[O-])C=N2)CC1	REAL300004390313	0	45	0.0	-73.56	343.65	6.89	-66.67
C[N@H+]1CCCC1C(=O)N1CCN(C2=CC=C(C(=O)[O-])C=N2)CC1	REAL300004390313	1	45	0.0	-73.11	341.76	6.86	-66.25
CCN(C1=CC=C(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C=C1)C(C)C	REAL300004390314	1	57	0.0	-45.50	423.13	9.93	-35.57
CCOC1=CC(C=CC(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)=CC=C1O	REAL300004390315	1	52	0.0	-50.69	414.84	7.01	-43.68
CC1=NON=C1C(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004390316	1	38	0.0	-42.49	310.05	5.27	-37.22
CCCN(C)C1=CC=C(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C=C1	REAL300004390317	1	54	0.0	-45.59	412.09	9.47	-36.12
O=C([O-])C1=CC=C(N2CCN(C(=O)C3=CC=CC(CN4C=NC=N4)=C3)CC2)[NH+]=C1	REAL300004390318	1	49	0.0	-51.87	398.16	10.51	-41.36
CC1=NOC(C2CC2)=C1C(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004390319	1	46	0.0	-46.76	375.00	8.13	-38.63
CN1N=NC2=CC(C(=O)N3CCN(C4=CC=C(C(=O)[O-])C=[NH+]4)CC3)=CN=C21	REAL300004390320	1	44	0.0	-48.63	357.77	5.05	-43.58
CC1(CC(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)CC1	REAL300004390321	1	43	0.0	-44.90	334.43	7.69	-37.21
C#CC1=CC=C(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C=C1	REAL300004390322	1	42	0.0	-46.95	344.71	8.55	-38.40
CC1=NNN=C1C(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004390323	1	39	0.0	-43.74	312.40	3.84	-39.90
CC(C(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1)N1C=NC=N1	REAL300004390324	1	42	0.0	-52.58	336.22	7.30	-45.28
O=C([O-])C1=CC=C(N2CCN(C(=O)C3=CC=CC(C4=NNC=N4)=C3)CC2)[NH+]=C1	REAL300004390325	1	46	0.0	-49.22	374.73	8.28	-40.94
CC1=CC(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)=C(C)C=C1Cl	REAL300004390326	1	46	0.0	-44.82	373.66	9.19	-35.63
CN1C=NC2=CC(C(=O)N3CCN(C4=CC=C(C(=O)[O-])C=[NH+]4)CC3)=CN=C21	REAL300004390327	1	45	0.0	-49.68	361.96	7.90	-41.78
O=C([O-])C1=CC=C(N2CCN(C(=O)CCC3=NC=CN3)CC2)[NH+]=C1	REAL300004390328	1	43	0.0	-47.51	344.77	5.92	-41.59
O=C([O-])C1=CC=C(N2CCN(C(=O)C3=CSC(NC4CC4)=N3)CC2)[NH+]=C1	REAL300004390329	1	45	0.0	-42.30	372.29	6.98	-35.32
CCCC(OC)C(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004390330	1	46	0.0	-48.55	354.97	6.87	-41.68
CC1=NC2=CC=C(C(=O)N3CCN(C4=CC=C(C(=O)[O-])C=[NH+]4)CC3)C=C2N1C	REAL300004390331	1	49	0.0	-52.19	386.69	8.50	-43.69
C=C(C)C(C)(C)C(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004390332	1	46	0.0	-44.18	335.32	7.52	-36.66
CC1=NN(C(C)CC(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C=C1	REAL300004390333	1	49	0.0	-48.13	382.88	7.48	-40.65
CCNC1=NC(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)=CS1	REAL300004390334	1	44	0.0	-42.29	362.47	6.13	-36.16
CC1=CC=C2SN=C(C(=O)N3CCN(C4=CC=C(C(=O)[O-])C=[NH+]4)CC3)C2=C1	REAL300004390335	1	45	0.0	-43.00	368.21	8.62	-34.38
CC1=C(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C=C(S(N)(=O)=O)O1	REAL300004390336	1	45	0.0	-54.05	379.33	1.34	-52.71
O=C([O-])C1=CC=C(N2CCN(C(=O)COCC3=CC=CC(Cl)=C3)CC2)[NH+]=C1	REAL300004390337	1	47	0.0	-51.83	395.19	9.35	-42.48
O=C([O-])C1=CC=C(N2CCN(C(=O)C3=COC(C4CCOCC4)=N3)CC2)[NH+]=C1	REAL300004390338	1	50	0.0	-43.95	391.92	4.85	-39.10
O=C([O-])C1=CC=C(N2CCN(C(=O)CC3CCCS(=O)(=O)C3)CC2)[NH+]=C1	REAL300004390339	1	49	0.0	-56.81	382.65	4.74	-52.07
O=C([O-])C1=CC=C(N2CCN(C(=O)C3=CN(C4CCOCC4)N=N3)CC2)[NH+]=C1	REAL300004390340	1	50	0.0	-43.59	389.87	5.16	-38.43
CC(C)C1CC(CC(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)CCO1	REAL300004390341	1	56	0.0	-46.60	406.05	8.29	-38.31
CCC1CC(CC(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)CCO1	REAL300004390342	1	53	0.0	-46.48	396.80	7.91	-38.57
CCC1CC(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)CCO1	REAL300004390343	1	50	0.0	-46.50	368.92	6.80	-39.70
NC1=NC(C2CC2)=NC=C1C(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004390344	1	47	0.0	-46.00	375.33	6.01	-39.99
O=C([O-])C1=CC=C(N2CCN(C(=O)C3=C4CCCC4=CO3)CC2)[NH+]=C1	REAL300004390345	1	44	0.0	-45.34	346.14	7.72	-37.62
O=C([O-])C1=CC=C(N2CCN(C(=O)C3=C4CCOCC4=CO3)CC2)[NH+]=C1	REAL300004390346	1	45	0.0	-46.69	352.96	5.86	-40.83
C=CC(C)(CCOC)C(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004390347	1	50	0.0	-47.14	366.70	6.40	-40.74
COC(C(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1)C1=CN(C)N=C1	REAL300004390348	1	47	0.0	-55.24	374.45	5.98	-49.26
CC(C)(C(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1)S(=O)(=O)C1CC1	REAL300004390349	1	49	0.0	-62.13	378.58	4.80	-57.33
COC1=CC(CC(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)=CC=C1O	REAL300004390350	1	48	0.0	-53.04	384.27	5.58	-47.46
O=C([O-])C1=CC=C(N2CCN(C(=O)CC3=CC=C(O)C(F)=C3)CC2)[NH+]=C1	REAL300004390351	1	44	0.0	-52.68	361.25	5.68	-47.00
O=C([O-])C1=CC=C(N2CCN(C(=O)C3=CNN=C3)CC2)[NH+]=C1	REAL300004390352	1	37	0.0	-46.97	298.26	3.80	-43.17
O=C([O-])C1=CC=C(N2CCN(C(=O)C(O)C3CCCCC3)CC2)[NH+]=C1	REAL300004390353	1	50	0.0	-46.45	366.13	6.30	-40.15
CC1CCC(CC(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)CC1	REAL300004390354	1	52	0.0	-45.43	377.62	9.10	-36.33
O=C([O-])C1=CC=C(N2CCN(C(=O)C3=CCCCC3)CC2)[NH+]=C1	REAL300004390355	1	44	0.0	-45.24	336.49	7.67	-37.57
O=C([O-])C1=CC=C(N2CCN(C(=O)C3=NOC(C4=CC=NC=C4)=C3)CC2)[NH+]=C1	REAL300004390356	1	45	0.0	-44.80	370.38	7.32	-37.48
CC1=NC=CC=C1C(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004390357	1	42	0.0	-46.86	334.26	6.23	-40.63
CS(=O)(=O)CC(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004390358	1	39	0.0	-63.54	325.49	2.48	-61.06
O=C([O-])C1=CC=C(N2CCN(C(=O)CC3=CC=CC(O)=C3)CC2)[NH+]=C1	REAL300004390359	1	44	0.0	-50.73	355.03	5.61	-45.12
O=C([O-])C1=CC=C(N2CCN(C(=O)C(O)CCC3=CC=CC=C3)CC2)[NH+]=C1	REAL300004390360	1	50	0.0	-48.43	393.06	7.70	-40.73
C#CCCCCC(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004390361	1	44	0.0	-46.88	354.24	8.30	-38.58
O=C([O-])C1=CC=C(N2CCN(C(=O)C3=CNC=N3)CC2)[NH+]=C1	REAL300004390362	1	37	0.0	-45.07	299.29	5.87	-39.20
O=C([O-])C1=CC=C(N2CCN(C(=O)C3=CC=C4OC(F)(F)OC4=C3)CC2)[NH+]=C1	REAL300004390363	1	43	0.0	-50.30	359.21	6.54	-43.76
CC1=CN=CC(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)=C1	REAL300004390364	1	42	0.0	-47.73	335.87	6.30	-41.43
CC1(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)CCCCC1	REAL300004390365	1	49	0.0	-45.55	349.00	7.75	-37.80
C[NH+]1CCC(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=N3)CC2)CC1	REAL300004390366	0	48	0.0	-81.89	363.05	7.62	-74.27
CCCOC1=CC=CN=C1C(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004390367	1	49	0.0	-46.00	384.44	8.77	-37.23
O=C([O-])C1=CC=C(N2CCN(C(=O)C3=CN=C(C4=CC=CC=N4)S3)CC2)[NH+]=C1	REAL300004390368	1	45	0.0	-48.11	379.22	6.57	-41.54
O=C([O-])C1=CC=C(N2CCN(C(=O)C3=CC=C(N4C=CN=C4)N=N3)CC2)[NH+]=C1	REAL300004390369	1	45	0.0	-47.58	367.02	8.49	-39.09
CCN1C=C(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C(C(F)(F)F)=N1	REAL300004390370	1	46	0.0	-53.62	384.40	7.07	-46.55
CC1=CN2C=CN=C(C(=O)N3CCN(C4=CC=C(C(=O)[O-])C=[NH+]4)CC3)C2=N1	REAL300004390371	1	45	0.0	-53.38	362.17	7.83	-45.55
O=C([O-])C1=CC=C(N2CCN(C(=O)C3=CN=CC(N4CCOCC4)=C3)CC2)[NH+]=C1	REAL300004390372	1	52	0.0	-47.05	396.76	4.25	-42.80
O=C([O-])C1=CC=C(N2CCN(C(=O)C3CC34CCOC4)CC2)[NH+]=C1	REAL300004390373	1	45	0.0	-46.75	347.26	6.13	-40.62
O=C([O-])C1=CC=C(N2CCN(C(=O)C3(O)CCOC3)CC2)[NH+]=C1	REAL300004390374	1	42	0.0	-48.49	320.25	1.86	-46.63
O=C([O-])C1=CC=C(N2CCN(C(=O)C3=C(C4=CC=CC=C4)SC=N3)CC2)[NH+]=C1	REAL300004390375	1	46	0.0	-47.10	387.41	8.42	-38.68
O=C([O-])C1=CC=C(N2CCN(C(=O)C3=CC=C(OC4CCOC4)C=C3)CC2)[NH+]=C1	REAL300004390376	1	52	0.0	-47.81	402.99	7.02	-40.79
CC1=C(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C(=O)NC2=CC=CC=C21	REAL300004390377	1	49	0.0	-53.06	391.13	7.06	-46.00
CC1=NOC(C)=C1C(C)(C)C(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004390378	1	51	0.0	-43.59	375.74	7.19	-36.40
CCCC1=C(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C=CN1	REAL300004390379	1	47	0.0	-44.95	365.77	7.45	-37.50
O=C([O-])C1=CC=C(N2CCN(C(=O)C3(C4=CC=CN=C4)CC3)CC2)[NH+]=C1	REAL300004390380	1	46	0.0	-45.40	363.85	7.71	-37.69
CN(C)C1=CC=CC(CCC(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)=C1	REAL300004390381	1	54	0.0	-46.55	417.89	9.66	-36.89
O=C([O-])C1=CC=C(N2CCN(C(=O)CC3=CON=C3)CC2)[NH+]=C1	REAL300004390382	1	39	0.0	-52.37	318.95	5.85	-46.52
CC(C(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1)N(C)CC(F)(F)F	REAL300004390383	1	47	0.0	-50.20	368.68	5.47	-44.73
O=C([O-])C1=CC=C(N2CCN(C(=O)C3CCCC[N@@H+]3C3CCCC3)CC2)N=C1	REAL300004390384	0	58	0.0	-72.31	411.40	10.38	-61.93
O=C([O-])C1=CC=C(N2CCN(C(=O)C3CCCC[N@H+]3C3CCCC3)CC2)N=C1	REAL300004390384	1	58	0.0	-71.52	408.39	9.63	-61.89
O=C([O-])C1=CC=C(N2CCN(C(=O)C3=CC(F)=CC4=NNN=C43)CC2)[NH+]=C1	REAL300004390385	1	42	0.0	-49.31	347.10	4.80	-44.51
O=C([O-])C1=CC=C(N2CCN(C(=O)C(CO)C3=CC=CC=C3)CC2)[NH+]=C1	REAL300004390386	1	47	0.0	-47.09	371.57	5.54	-41.55
C#CCCCC(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004390388	1	41	0.0	-49.21	332.74	7.52	-41.69
O=C([O-])C1=CC=C(N2CCN(C(=O)C(O)C3=CC=C(Cl)C=C3)CC2)[NH+]=C1	REAL300004390389	1	44	0.0	-48.81	362.42	6.65	-42.16
CSCCC(O)C(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004390390	1	44	0.0	-47.02	355.99	5.15	-41.87
O=C([O-])C1=CC=C(N2CCN(C(=O)C3=CC=C(F)C4=CC=CC=C34)CC2)[NH+]=C1	REAL300004390391	1	46	0.0	-46.68	370.35	9.73	-36.95
CC1=CC=C(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C(Cl)=C1	REAL300004390392	1	43	0.0	-46.48	357.05	8.60	-37.88
CC(C)CCCC(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004390393	1	48	0.0	-45.78	366.06	8.31	-37.47
CC(C)CC1=CC=C(C(C)C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C=C1	REAL300004390394	1	58	0.0	-46.81	438.83	11.50	-35.31
O=C([O-])C1=CC=C(N2CCN(C(=O)C3=CC=CC4=CC(O)=CC=C43)CC2)[NH+]=C1	REAL300004390395	1	47	0.0	-48.19	375.82	6.85	-41.34
CC1=CSC(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)=C1	REAL300004390396	1	40	0.0	-45.43	330.00	7.04	-38.39
O=C([O-])C1=CC=C(N2CCN(C(=O)CCCN3C=NC4=CC=CC=C43)CC2)[NH+]=C1	REAL300004390397	1	52	0.0	-57.48	414.22	10.81	-46.67
COC1=CC(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)=CC(OC)=C1O	REAL300004390398	1	49	0.0	-49.99	388.15	4.42	-45.57
O=C([O-])C1=CC=C(N2CCN(C(=O)C3CC4=CC=CC=C4C3)CC2)[NH+]=C1	REAL300004390399	1	47	0.0	-47.59	362.70	9.34	-38.25
O=C([O-])C1=CC=C(N2CCN(C(=O)C3=CC=CN=C3N3CCCCC3)CC2)[NH+]=C1	REAL300004390400	1	54	0.0	-48.04	413.07	8.47	-39.57
CC(C)(CO)C(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004390401	1	43	0.0	-46.10	322.34	2.82	-43.28
O=C([O-])C1=CC=C(N2CCN(C(=O)C3=CC=C(C(F)(F)F)C=C3O)CC2)[NH+]=C1	REAL300004390402	1	44	0.0	-46.98	370.01	5.96	-41.02
O=C([O-])C1=CC=C(N2CCN(C(=O)C3CCC(C(F)(F)F)CC3)CC2)[NH+]=C1	REAL300004390403	1	49	0.0	-47.02	382.11	8.79	-38.23
CC(NS(C)(=O)=O)C(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004390404	1	44	0.0	-55.62	357.33	1.35	-54.27
CC(C)(O)CC(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004390405	1	43	0.0	-46.13	328.28	4.86	-41.27
O=C([O-])C1=CC=C(N2CCN(C(=O)[C@H](O)C3=CC=CC=C3Cl)CC2)[NH+]=C1	REAL300004390406	1	44	0.0	-43.24	354.55	5.74	-37.50
CC1=NOC(CC(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)=C1	REAL300004390407	1	42	0.0	-53.88	340.90	6.63	-47.25
O=C([O-])C1=CC=C(N2CCN(C(=O)CC3=CN=CN3)CC2)[NH+]=C1	REAL300004390408	1	40	0.0	-53.73	323.36	5.92	-47.81
CC(C)(C)C1=CC=C(CC(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C=C1	REAL300004390409	1	55	0.0	-47.42	420.18	10.76	-36.66
C[C@@H](OCC1=CC=CC=C1)C(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004390410	1	50	0.0	-51.16	393.80	9.30	-41.86
C=CCC(C)(C)C(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004390411	1	46	0.0	-45.88	342.53	7.19	-38.69
NC1=C(Cl)C=C(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C=C1Cl	REAL300004390412	1	42	0.0	-45.09	362.42	6.43	-38.66
O=C([O-])C1=CC=C(N2CCN(C(=O)C3CCC(O)CC3)CC2)[NH+]=C1	REAL300004390413	1	47	0.0	-47.26	355.81	4.53	-42.73
CC1=CC(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)=C(C(F)(F)F)O1	REAL300004390414	1	43	0.0	-48.61	361.32	7.48	-41.13
CN1N=CC(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)=N1	REAL300004390415	1	39	0.0	-45.35	316.70	4.14	-41.21
CC1=C2C(=NN1)N=C(C)C=C2C(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004390416	1	48	0.0	-54.53	380.62	6.58	-47.95
O=C([O-])C1=CC=C(N2CCN(C(=O)C3=CC(C(F)(F)F)=NN3)CC2)[NH+]=C1	REAL300004390417	1	40	0.0	-48.60	339.31	5.43	-43.17
CC1=CC=CN2C=C(CC(=O)N3CCN(C4=CC=C(C(=O)[O-])C=[NH+]4)CC3)N=C12	REAL300004390418	1	49	0.0	-55.80	391.56	9.63	-46.17
O=C([O-])C1=CC=C(N2CCN(C(=O)CCCCN3CCOCC3)CC2)[NH+]=C1	REAL300004390420	1	55	0.0	-48.03	415.30	5.50	-42.53
CC1=CC(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)=CS1	REAL300004390421	1	40	0.0	-45.64	331.09	7.23	-38.41
CC(C)(C(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1)N1CCOCC1	REAL300004390422	1	52	0.0	-45.07	374.12	5.88	-39.19
O=C([O-])C1=CC=C(N2CCN(C(=O)C3CC4COCC(C3)C4=O)CC2)[NH+]=C1	REAL300004390423	1	50	0.0	-48.79	368.64	7.41	-41.38
C=CC(C)(C)C(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004390424	1	43	0.0	-44.55	323.89	6.61	-37.94
O=C([O-])C1=CC=C(N2CCN(C(=O)C3=CCCCCC3)CC2)[NH+]=C1	REAL300004390425	1	47	0.0	-44.99	344.89	8.01	-36.98
C[C@@H](C(=O)N1CCN(C2=CC=C(C(=O)[O-])C=N2)CC1)[NH+](C)C	REAL300004390426	0	44	0.0	-75.03	335.86	6.44	-68.59
C[N@@H+]1CCC[C@@H]1C(=O)N1CCN(C2=CC=C(C(=O)[O-])C=N2)CC1	REAL300004390427	0	45	0.0	-73.17	337.43	6.57	-66.60
C[N@H+]1CCC[C@@H]1C(=O)N1CCN(C2=CC=C(C(=O)[O-])C=N2)CC1	REAL300004390427	1	45	0.0	-73.03	340.52	6.81	-66.22
CCC(C)=CC(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004390428	1	43	0.0	-44.02	334.07	7.49	-36.53
CC(C)(O)C(O)C(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004390429	1	44	0.0	-47.89	328.30	1.82	-46.07
CCC(CC)(CO)C(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004390430	1	49	0.0	-49.47	354.22	3.86	-45.61
C[C@H](C(=O)N1CCN(C2=CC=C(C(=O)[O-])C=N2)CC1)[NH+](C)C	REAL300004390431	0	44	0.0	-73.53	334.40	6.34	-67.19
CC1(C)CCCC1C(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004390432	1	49	0.0	-44.89	358.50	8.53	-36.36
CC1=C(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)N(C)N=C1	REAL300004390433	1	43	0.0	-46.93	346.95	5.94	-40.99
CSCC(C)(C)C(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004390434	1	46	0.0	-45.35	352.98	7.15	-38.20
CC(C(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1)=C1CCCC1	REAL300004390435	1	47	0.0	-44.97	351.97	8.55	-36.42
COC1(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)CC1	REAL300004390436	1	41	0.0	-42.58	325.15	5.50	-37.08
CC=C(C=CC(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1)CC	REAL300004390437	1	47	0.0	-45.35	366.80	8.63	-36.72
COC(C)(C)CC(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004390438	1	46	0.0	-47.13	346.35	6.68	-40.45
C[NH+](C)C1(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=N3)CC2)CC1	REAL300004390439	0	45	0.0	-70.89	338.43	6.54	-64.35
O=C([O-])C1=CC=C(N2CCN(C(=O)C3CCCCS3)CC2)[NH+]=C1	REAL300004390440	1	44	0.0	-44.49	346.05	7.90	-36.59
CC1(CC(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)CCCC1	REAL300004390441	1	49	0.0	-44.52	361.68	8.55	-35.97
O=C([O-])C1=CC=C(N2CCN(C(=O)C3=CSC(=O)N3)CC2)[NH+]=C1	REAL300004390442	1	37	0.0	-49.16	319.65	3.29	-45.87
CCC(C)(OC)C(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004390443	1	46	0.0	-43.12	341.91	5.70	-37.42
CC(C)(C(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1)C1CC1	REAL300004390444	1	46	0.0	-44.98	338.22	7.36	-37.62
COC(C(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1)C(C)C	REAL300004390445	1	46	0.0	-48.80	343.19	6.64	-42.16
CCC(C)=C(C)C(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004390446	1	46	0.0	-44.73	353.40	7.91	-36.82
CCC(C)(C)C(O)C(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004390447	1	49	0.0	-45.82	348.93	5.72	-40.10
CC1CC1CC(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004390448	1	43	0.0	-46.19	336.28	7.67	-38.52
CSC1(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)CCC1	REAL300004390449	1	44	0.0	-43.18	347.86	7.42	-35.76
C=CC(C)(CC)C(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004390450	1	46	0.0	-44.39	333.06	7.34	-37.05
CSC1(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)CC1	REAL300004390451	1	41	0.0	-43.04	338.04	7.31	-35.73
O=C([O-])C1=CC=C(N2CCN(C(=O)C(O)C3CCC3)CC2)[NH+]=C1	REAL300004390452	1	44	0.0	-46.25	334.60	5.47	-40.78
COC(CC(C)C)C(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004390453	1	49	0.0	-48.07	372.82	7.43	-40.64
CC1=CC(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)=NS1	REAL300004390454	1	39	0.0	-42.62	324.94	6.31	-36.31
CCC1=NOC=C1C(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004390455	1	42	0.0	-49.07	338.46	6.40	-42.67
CCN1N=NC=C1C(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004390456	1	42	0.0	-48.38	332.60	4.54	-43.84
CC1=COC(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)=C1C	REAL300004390457	1	43	0.0	-44.49	338.75	7.11	-37.38
CC1(C)CCC(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C1	REAL300004390458	1	49	0.0	-45.49	367.12	8.38	-37.11
CC1CCC(=CC(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C1	REAL300004390459	1	47	0.0	-44.50	359.11	8.66	-35.84
C=C1CC(C)(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C1	REAL300004390460	1	44	0.0	-45.51	337.75	7.57	-37.94
CC(C)(C(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1)C(F)F	REAL300004390461	1	42	0.0	-48.39	322.54	6.23	-42.16
CC(C)(CC(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1)C1CC1	REAL300004390462	1	49	0.0	-44.34	360.89	8.61	-35.73
C#CC1=CN=CC(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)=C1	REAL300004390464	1	41	0.0	-46.88	341.74	6.85	-40.03
CC(=CC(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1)C1=CC=CC=C1C	REAL300004390465	1	50	0.0	-43.94	389.56	10.23	-33.71
CC(O)(CC1=CC=CC=C1)C(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004390466	1	50	0.0	-43.99	384.95	6.53	-37.46
CC(OC1=CC=CN=C1)C(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004390467	1	46	0.0	-54.35	360.94	6.91	-47.44
CN1C=C(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C(C2=CC=CC=C2)=N1	REAL300004390468	1	50	0.0	-53.11	402.00	8.70	-44.41
COCCCC(C)C(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004390469	1	49	0.0	-46.18	375.70	6.40	-39.78
COCCCOCC(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004390470	1	47	0.0	-51.81	373.71	5.67	-46.14
CCC(SC)C(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004390471	1	43	0.0	-48.24	339.62	6.89	-41.35
CC1=C(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C(C2=CC=CC=N2)=NO1	REAL300004390472	1	48	0.0	-49.88	397.31	7.82	-42.06
CC1=C(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C(C2=CC=CN=C2)=NO1	REAL300004390473	1	48	0.0	-47.45	394.92	7.61	-39.84
CC1=C(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C(C2=CC=NC=C2)=NO1	REAL300004390474	1	48	0.0	-50.33	388.81	7.72	-42.61
CC(CC(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1)N1C=CC=N1	REAL300004390475	1	46	0.0	-47.82	360.96	6.91	-40.91
O=C([O-])C1=CC=C(N2CCN(C(=O)C3=COC(C4CCC4)=N3)CC2)[NH+]=C1	REAL300004390476	1	46	0.0	-42.56	365.42	6.09	-36.47
O=C([O-])C1=CC=C(N2CCN(C(=O)C3(O)CCSC3)CC2)[NH+]=C1	REAL300004390477	1	42	0.0	-44.54	327.26	4.39	-40.15
O=C([O-])C1=CC=C(N2CCN(C(=O)C(O)C3=CC=C(Cl)C=C3F)CC2)[NH+]=C1	REAL300004390478	1	44	0.0	-44.31	365.23	6.50	-37.81
CN1C=C(C2=CC=C(C(=O)N3CCN(C4=CC=C(C(=O)[O-])C=[NH+]4)CC3)O2)C=N1	REAL300004390479	1	47	0.0	-49.19	385.02	7.32	-41.87
O=C([O-])C1=CC=C(N2CCN(C(=O)C3CC[N@H+](CC4=CC=CC=C4)C3)CC2)N=C1	REAL300004390480	0	55	0.0	-78.82	418.33	10.31	-68.51
O=C([O-])C1=CC=C(N2CCN(C(=O)C3CC[N@@H+](CC4=CC=CC=C4)C3)CC2)N=C1	REAL300004390480	1	55	0.0	-80.13	423.35	10.48	-69.65
O=C([O-])C1=CC=C(N2CCN(C(=O)C3=NOC(CN4C=CC=N4)=C3)CC2)[NH+]=C1	REAL300004390481	1	46	0.0	-48.50	379.53	7.14	-41.36
CC1=NN(CC(F)(F)F)C=C1C(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004390482	1	46	0.0	-53.42	382.39	7.12	-46.30
CC1CC2=C(NN=C2)C(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C1	REAL300004390483	1	50	0.0	-51.13	384.15	6.89	-44.24
CC1=NOC(C2(C(=O)N3CCN(C4=CC=C(C(=O)[O-])C=[NH+]4)CC3)CC2)=C1	REAL300004390484	1	46	0.0	-45.31	370.86	7.89	-37.42
O=C([O-])C1=CC=C(N2CCN(C(=O)CCC3=CNC(=O)C=C3)CC2)[NH+]=C1	REAL300004390485	1	46	0.0	-55.32	370.00	6.15	-49.17
COC1=CC=C(CC(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)N=C1	REAL300004390486	1	46	0.0	-52.24	367.03	6.12	-46.12
CC1=NC=C(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)N1C	REAL300004390487	1	43	0.0	-46.98	336.42	6.50	-40.48
CN1N=CC2=C1CC(C(=O)N1CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC1)CC2	REAL300004390488	1	50	0.0	-50.24	385.65	7.68	-42.56
CC1=CC=NC(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)=N1	REAL300004390489	1	41	0.0	-48.84	332.43	5.97	-42.87
O=C([O-])C1=CC=C(N2CCN(C(=O)CCC3=CC=C(O)C=C3)CC2)[NH+]=C1	REAL300004390490	1	47	0.0	-47.45	376.43	6.42	-41.03
O=C([O-])C1=CC=C(N2CCN(C(=O)C3=NC4=NC=CC=C4C=C3)CC2)[NH+]=C1	REAL300004390491	1	44	0.0	-45.69	355.22	7.67	-38.02
O=C([O-])C1=CC=C(N2CCN(C(=O)C3=CCCC3)CC2)[NH+]=C1	REAL300004390492	1	41	0.0	-45.70	315.01	6.97	-38.73
O=C([O-])C1=CC=C(N2CCN(C(=O)C3=NC=CN3)CC2)[NH+]=C1	REAL300004390493	1	37	0.0	-43.46	299.21	4.99	-38.47
CCS(=O)(=O)NC(C)C(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004390494	1	47	0.0	-55.05	378.79	2.25	-52.80
CC(C)(C)OCC(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004390495	1	46	0.0	-49.23	352.84	6.94	-42.29
O=C([O-])C1=CC=C(N2CCN(C(=O)C3=CNC=C3)CC2)[NH+]=C1	REAL300004390496	1	38	0.0	-46.15	304.36	5.38	-40.77
CCS(=O)(=O)NCC(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004390497	1	44	0.0	-56.83	361.92	1.78	-55.05
CS(=O)(=O)NCCC(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004390498	1	44	0.0	-55.29	362.50	1.58	-53.71
O=C([O-])C1=CC=C(N2CCN(C(=O)C3=CC=C(C(F)F)C=C3)CC2)[NH+]=C1	REAL300004390499	1	43	0.0	-49.43	353.77	8.35	-41.08
O=C([O-])C1=CC=C(N2CCN(C(=O)C3=CC=C(N4CCCC4)N=C3)CC2)[NH+]=C1	REAL300004390500	1	51	0.0	-45.50	391.29	7.18	-38.32
O=C([O-])C1=CC=C(N2CCN(C(=O)C3=CC=C(N4CCCC4)N=N3)CC2)[NH+]=C1	REAL300004390501	1	50	0.0	-42.40	387.95	6.77	-35.63
O=C([O-])C1=CC=C(N2CCN(C(=O)C3=CC4=CC=CNC4=N3)CC2)[NH+]=C1	REAL300004390502	1	43	0.0	-53.10	345.99	7.54	-45.56
O=C([O-])C1=CC=C(N2CCN(C(=O)C3=CC(C(F)F)=NN3)CC2)[NH+]=C1	REAL300004390503	1	40	0.0	-49.75	332.55	5.12	-44.63
CN1C=NC2=C(C(=O)N3CCN(C4=CC=C(C(=O)[O-])C=[NH+]4)CC3)C=CN=C21	REAL300004390504	1	45	0.0	-54.98	363.42	7.96	-47.02
CCC(C(=O)N1CCN(C2=CC=C(C(=O)[O-])C=N2)CC1)[NH+](CC)CC	REAL300004390505	0	53	0.0	-69.26	379.94	8.21	-61.05
O=C([O-])C1=CC=C(N2CCN(C(=O)C3=CC=NC(N4C=CC=N4)=C3)CC2)[NH+]=C1	REAL300004390506	1	46	0.0	-46.52	374.28	7.91	-38.61
CC(C(=O)N1CCN(C2=CC=C(C(=O)[O-])C=N2)CC1)[N@H+](C)CC1=CC=CC=C1	REAL300004390507	0	54	0.0	-76.00	412.40	10.04	-65.96
CC(C(=O)N1CCN(C2=CC=C(C(=O)[O-])C=N2)CC1)[N@@H+](C)CC1=CC=CC=C1	REAL300004390507	1	54	0.0	-76.54	411.35	10.00	-66.54
CC(C)CC1=CC=C([C@H](C)C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C=C1	REAL300004390508	1	58	0.0	-46.67	439.61	11.55	-35.12
CCNC1=CC=C(Cl)C=C1C(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004390509	1	48	0.0	-43.28	390.21	7.93	-35.35
CNC1=CC(Cl)=CC=C1C(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004390510	1	45	0.0	-44.46	369.54	6.99	-37.47
O=C([O-])C1=CC=C(N2CCN(C(=O)CC3(O)CCCC3)CC2)[NH+]=C1	REAL300004390511	1	47	0.0	-45.87	353.30	5.80	-40.07
CC1=C(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)N=NN1C	REAL300004390512	1	42	0.0	-44.08	333.02	4.82	-39.26
CC(C)CCN1C=C(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)N=N1	REAL300004390513	1	51	0.0	-43.33	399.25	7.22	-36.11
CCC1=C(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)N=NN1CC	REAL300004390514	1	48	0.0	-43.19	377.46	6.43	-36.76
O=C([O-])C1=CC=C(N2CCN(C(=O)C3=CC4=C(C=CO4)S3)CC2)[NH+]=C1	REAL300004390515	1	40	0.0	-47.93	335.92	6.65	-41.28
O=C([O-])C1=CC=C(N2CCN(C(=O)C3=CNC(C4=CC=CC=C4)=N3)CC2)[NH+]=C1	REAL300004390516	1	47	0.0	-44.06	378.97	8.73	-35.33
O=C([O-])C1=CC=C(N2CCN(C(=O)C3=CN=C(C4=CC=CN=C4)S3)CC2)[NH+]=C1	REAL300004390517	1	45	0.0	-48.81	377.85	6.49	-42.32
CC1=C(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)NC2=C(Cl)C=CC=C12	REAL300004390518	1	47	0.0	-46.49	393.11	8.53	-37.96
CC(O)(C(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1)C1CC1	REAL300004390519	1	44	0.0	-43.68	334.68	4.61	-39.07
CCCC(C)(O)C(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004390520	1	46	0.0	-43.37	347.49	4.41	-38.96
CC1=C(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C2=CC(Cl)=CC=C2N1	REAL300004390521	1	47	0.0	-48.24	393.85	8.71	-39.53
CCC1=C(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C=NN1C1CCCC1	REAL300004390522	1	56	0.0	-45.31	426.10	9.27	-36.04
CC1=C(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C=NN1C1CCCCC1	REAL300004390523	1	56	0.0	-45.38	424.32	9.08	-36.30
CCCCN1N=CC(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)=C1C	REAL300004390524	1	52	0.0	-46.02	405.10	8.03	-37.99
CCCCN1C=C(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C(C)=N1	REAL300004390525	1	52	0.0	-50.08	407.54	8.15	-41.93
CCC(O)CC(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004390526	1	43	0.0	-49.42	336.13	4.58	-44.84
CCC1=C(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C=NN1C(CC)CC	REAL300004390527	1	58	0.0	-45.01	437.77	9.29	-35.72
COC1=CC=CN=C1CC(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004390528	1	46	0.0	-49.34	367.37	5.98	-43.36
CN(C)C(C(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1)C1=CN=CN1C	REAL300004390529	1	51	0.0	-44.95	390.07	6.66	-38.29
CN1N=NC2=C1CC(C(=O)N1CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC1)CC2	REAL300004390530	1	49	0.0	-53.47	378.52	6.35	-47.12
CN1C=C2C(=N1)CCCC2C(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004390531	1	50	0.0	-51.03	382.20	7.73	-43.30
CN1C=C(C(O)C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C=N1	REAL300004390532	1	44	0.0	-52.68	351.04	3.82	-48.86
C[NH+](C)CC1=CC=C(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=N3)CC2)C=N1	REAL300004390533	0	50	0.0	-77.89	393.06	7.77	-70.12
CC1(C2=CC=CC=C2C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)CC1	REAL300004390534	1	50	0.0	-44.05	386.51	9.91	-34.14
CCC(C)(C)C1=CC=CC=C1C(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004390535	1	55	0.0	-43.68	392.60	10.56	-33.12
CC1=C(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C=NN1C1=CC=CC=N1	REAL300004390536	1	49	0.0	-49.55	392.76	8.72	-40.83
O=C([O-])C1=CC=C(N2CCN(C(=O)CN3C=CC=NC3=O)CC2)[NH+]=C1	REAL300004390537	1	42	0.0	-62.79	343.09	4.85	-57.94
CCC[NH+](CCC)CCCC(=O)N1CCN(C2=CC=C(C(=O)[O-])C=N2)CC1	REAL300004390538	0	59	0.0	-77.79	441.61	10.31	-67.48
O=C([O-])C1=CC=C(N2CCN(C(=O)CC3=CSC(C4=NNC=N4)=N3)CC2)[NH+]=C1	REAL300004390540	1	45	0.0	-59.67	384.43	6.50	-53.17
CN1CCOC(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C1	REAL300004390541	1	46	0.0	-48.71	350.56	3.98	-44.73
CCN1N=C(C)C(CC(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)=C1C	REAL300004390542	1	52	0.0	-52.67	407.68	8.10	-44.57
CC[NH+](CC)C(C(=O)N1CCN(C2=CC=C(C(=O)[O-])C=N2)CC1)C1=CC=CC=C1	REAL300004390543	0	57	0.0	-75.11	414.81	10.14	-64.97
CC(C)COC1=NC=CC=C1C(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004390544	1	52	0.0	-49.58	409.36	7.23	-42.35
O=C([O-])C1=CC=C(N2CCN(C(=O)C3=COC=N3)CC2)[NH+]=C1	REAL300004390545	1	36	0.0	-44.24	295.01	3.27	-40.97
O=C([O-])C1=CC=C(N2CCN(C(=O)C3=NN4CCCNC4=N3)CC2)[NH+]=C1	REAL300004390546	1	45	0.0	-48.86	353.95	7.24	-41.62
CSCCCCC(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004390547	1	46	0.0	-46.49	371.69	8.24	-38.25
CSC(C(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1)C1=CC=CC=C1	REAL300004390548	1	47	0.0	-48.99	375.39	9.17	-39.82
O=C([O-])C1=CC=C(N2CCN(C(=O)CN3C=C(Cl)C=N3)CC2)[NH+]=C1	REAL300004390549	1	40	0.0	-54.56	341.24	6.32	-48.24
COC1=CC=CC(C2(C(=O)N3CCN(C4=CC=C(C(=O)[O-])C=[NH+]4)CC3)CC2)=C1	REAL300004390550	1	51	0.0	-46.73	398.33	8.79	-37.94
CN(C)S(=O)(=O)NCC(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004390551	1	46	0.0	-54.41	375.20	1.30	-53.11
CC1=CC=NN1CC(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004390552	1	43	0.0	-52.74	345.08	6.24	-46.50
CC(C)C1=NC=CN1CC(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004390553	1	49	0.0	-55.39	386.58	8.27	-47.12
CCC1=NC(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)=CO1	REAL300004390554	1	42	0.0	-43.10	338.85	4.78	-38.32
O=C([O-])C1=CC=C(N2CCN(C(=O)C3=COC(C4CC4)=N3)CC2)[NH+]=C1	REAL300004390555	1	43	0.0	-42.76	348.82	5.59	-37.17
CNC1=NC(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)=CS1	REAL300004390556	1	41	0.0	-42.97	340.98	5.30	-37.67
O=C([O-])C1=CC=C(N2CCN(C(=O)C3=CN=C(C4CC4)NC3=O)CC2)[NH+]=C1	REAL300004390557	1	46	0.0	-52.96	374.79	5.93	-47.03
O=C([O-])C1=CC=C(N2CCN(C(=O)CC3=NN=CN3)CC2)[NH+]=C1	REAL300004390558	1	39	0.0	-60.16	317.21	5.83	-54.33
CC(C)(C)OCC1=CC(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)=NO1	REAL300004390559	1	52	0.0	-43.55	406.98	7.30	-36.25
CC=CCOC1=CC=CC(CC(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)=C1	REAL300004390560	1	54	0.0	-49.49	429.98	10.13	-39.36
CC1=C(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C=NN1CCC(C)C	REAL300004390561	1	55	0.0	-45.82	422.66	8.55	-37.27
CC(C)CC1=CC=CC(C(C)C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)=C1	REAL300004390562	1	58	0.0	-46.68	437.89	11.44	-35.24
COCCOC1=CC=CC(CC(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)=C1	REAL300004390563	1	54	0.0	-51.72	429.00	7.96	-43.76
O=C([O-])C1=CC=C(N2CCN(C(=O)C3=CC=C(OC(F)F)C(F)=C3)CC2)[NH+]=C1	REAL300004390564	1	44	0.0	-49.35	362.89	7.01	-42.34
O=C([O-])C1=CC=C(N2CCN(C(=O)C3=CC=C(C[NH+]4CCCC4)C=C3)CC2)N=C1	REAL300004390565	0	55	0.0	-84.01	420.61	10.29	-73.72
CC1=NN(CC(F)F)C(C)=C1C(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004390566	1	49	0.0	-51.00	403.06	7.59	-43.41
CC1=NN(C(C)C)C(C)=C1CC(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004390567	1	55	0.0	-52.60	426.41	8.75	-43.85
CCSCC1=CC(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)=NO1	REAL300004390568	1	46	0.0	-43.93	383.30	8.22	-35.71
CC(C(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1)C1CCCC1	REAL300004390569	1	49	0.0	-45.26	364.05	8.41	-36.85
O=C([O-])C1=CC=C(N2CCN(C(=O)C3=CC(F)=CC=C3N3C=CC=N3)CC2)[NH+]=C1	REAL300004390570	1	47	0.0	-47.75	380.21	9.12	-38.63
CC(C)(C)C1=NNC=C1C(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004390571	1	49	0.0	-47.91	374.93	6.22	-41.69
CCC(C(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1)N1CCOC(CC)C1	REAL300004390572	1	58	0.0	-46.71	421.01	6.38	-40.33
O=C([O-])C1=CC=C(N2CCN(C(=O)C3CCCN(CC(F)F)C3)CC2)[NH+]=C1	REAL300004390573	1	51	0.0	-47.05	389.87	6.47	-40.58
C[NH+](C)CC1(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=N3)CC2)CC1	REAL300004390574	0	48	0.0	-77.38	367.80	7.82	-69.56
O=C([O-])C1=CC=C(N2CCN(C(=O)C3CCCC4=C3NN=N4)CC2)[NH+]=C1	REAL300004390575	1	46	0.0	-52.19	354.04	5.24	-46.95
CC1=NC=CC=C1CC(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004390576	1	45	0.0	-51.29	355.80	7.11	-44.18
O=C([O-])C1=CC=C(N2CCN(C(=O)C3=COC4=CC(O)=CC=C34)CC2)[NH+]=C1	REAL300004390577	1	44	0.0	-50.75	358.84	5.05	-45.70
CC(C)(C)CC(C)(C)C(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004390578	1	54	0.0	-44.86	370.60	8.33	-36.53
O=C([O-])C1=CC=C(N2CCN(C(=O)C3=CN=CC(C4=CC=CC=C4)=C3)CC2)[NH+]=C1	REAL300004390579	1	49	0.0	-48.01	388.04	9.05	-38.96
C[NH+](C)CCCCC(=O)N1CCN(C2=CC=C(C(=O)[O-])C=N2)CC1	REAL300004390580	0	50	0.0	-78.98	384.42	8.24	-70.74
O=C([O-])C1=CC=C(N2CCN(C(=O)[C@@H](O)CC3=CC=CC=C3)CC2)[NH+]=C1	REAL300004390581	1	47	0.0	-49.17	371.08	6.93	-42.24
O=C([O-])C1=CC=C(N2CCN(C(=O)[C@@H](O)C3=CC=CC=C3)CC2)[NH+]=C1	REAL300004390582	1	44	0.0	-46.98	346.43	6.12	-40.86
COC1=CC(C)=CC=C1C(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004390583	1	47	0.0	-47.62	369.68	8.09	-39.53
O=C([O-])C1=CC=C(N2CCN(C(=O)C3=CN=CC(O)=C3)CC2)[NH+]=C1	REAL300004390584	1	40	0.0	-47.29	325.51	2.79	-44.50
O=C([O-])C1=CC=C(N2CCN(C(=O)[C@H](O)C3=CC=CC=C3)CC2)[NH+]=C1	REAL300004390585	1	44	0.0	-46.99	346.38	6.10	-40.89
CC1=CC=C(F)C(CC(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)=C1	REAL300004390586	1	46	0.0	-48.75	370.81	9.13	-39.62
O=C([O-])C1=CC=C(N2CCN(C(=O)C3=CC(O)=CC=C3Cl)CC2)[NH+]=C1	REAL300004390587	1	41	0.0	-47.58	345.63	5.25	-42.33
CC(C)C(C(=O)N1CCN(C2=CC=C(C(=O)[O-])C=N2)CC1)[NH+](C)C	REAL300004390588	0	50	0.0	-73.15	361.73	7.60	-65.55
O=C([O-])C1=CC=C(N2CCN(C(=O)C(O)C3=CC=CN=C3)CC2)[NH+]=C1	REAL300004390589	1	43	0.0	-51.55	340.98	4.30	-47.25
O=C([O-])C1=CC=C(N2CCN(C(=O)C3=CC=C4C=CC=NN43)CC2)[NH+]=C1	REAL300004390590	1	43	0.0	-53.10	345.21	7.30	-45.80
O=C([O-])C1=CC=C(N2CCN(C(=O)C3=C4NC=CC(=O)N4N=C3)CC2)[NH+]=C1	REAL300004390591	1	43	0.0	-58.83	352.02	5.21	-53.62
O=C([O-])C1=CC=C(N2CCN(C(=O)C3=CN=C4C=CC=NN34)CC2)[NH+]=C1	REAL300004390592	1	42	0.0	-54.38	340.77	5.98	-48.40
CC1=CC(C(F)(F)F)=NN1CC(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004390593	1	46	0.0	-55.55	387.13	7.25	-48.30
CC(CC(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1)C1=CNC2=CC=CC=C12	REAL300004390594	1	53	0.0	-49.49	413.39	9.81	-39.68
O=C([O-])C1=CC=C(N2CCN(C(=O)C3=NOC(C4=CC=CC(O)=C4)=C3)CC2)[NH+]=C1	REAL300004390595	1	47	0.0	-44.70	386.11	6.18	-38.52
O=C([O-])C1=CC=C(N2CCN(C(=O)C3CC(OCC4=CC=CC=C4)C3)CC2)[NH+]=C1	REAL300004390596	1	54	0.0	-50.52	425.53	9.71	-40.81
CC(OC1=CC=CC(CO)=C1)C(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004390597	1	51	0.0	-52.51	399.67	6.02	-46.49
CC1=C(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C=NN1C1=CC=NC=C1	REAL300004390598	1	49	0.0	-48.21	390.83	7.22	-40.99
O=C([O-])C1=CC=C(N2CCN(C(=O)C3=CNC=C3C3=CC=CC=C3F)CC2)[NH+]=C1	REAL300004390599	1	48	0.0	-52.66	388.34	9.06	-43.60
CN1C=C(C2=NNC=C2C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C=N1	REAL300004390600	1	47	0.0	-53.31	379.28	5.29	-48.02
CCN1C=C(C2=NNC=C2C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C=N1	REAL300004390601	1	50	0.0	-53.49	405.35	6.16	-47.33
CN1C=C(C2=NN(C)C=C2C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C=N1	REAL300004390602	1	50	0.0	-53.42	402.79	6.62	-46.80
CCN1C=C(CC(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C=N1	REAL300004390603	1	46	0.0	-51.89	368.33	7.10	-44.79
CC(C(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1)C1=CN(C)C2=CC=CC=C12	REAL300004390604	1	53	0.0	-47.97	415.34	10.63	-37.34
CC1=NC2=CC=CC=C2N1CC(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004390605	1	49	0.0	-58.11	391.13	9.22	-48.89
NS(=O)(=O)N1CCCC(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C1	REAL300004390606	1	50	0.0	-56.74	392.79	1.61	-55.13
CC1=CN2C=CC(C(=O)N3CCN(C4=CC=C(C(=O)[O-])C=[NH+]4)CC3)=CC2=N1	REAL300004390607	1	46	0.0	-49.60	372.42	8.76	-40.84
CCN1N=CC(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)=N1	REAL300004390608	1	42	0.0	-44.96	338.56	5.00	-39.96
CNC1=CC=C(Cl)C(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)=C1	REAL300004390609	1	45	0.0	-46.12	369.60	6.89	-39.23
CC1=C(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C(CO)=NO1	REAL300004390610	1	43	0.0	-51.15	354.65	3.17	-47.98
CCC1=C(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C=CN1C	REAL300004390611	1	47	0.0	-45.38	365.86	8.32	-37.06
CN1C=C(C2=NC=CC=C2C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C=N1	REAL300004390612	1	49	0.0	-51.45	394.88	6.83	-44.62
C[NH+](C)CCC1=CC=C(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=N3)CC2)C=C1	REAL300004390614	0	54	0.0	-85.15	419.16	10.06	-75.09
N#CC1(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)CCSCC1	REAL300004390615	1	45	0.0	-45.03	352.15	7.01	-38.02
CC(C)(C)CC1=CC=CC=C1C(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004390616	1	55	0.0	-44.87	404.67	10.58	-34.29
O=C([O-])C1=CC=C(N2CCN(C(=O)C3(C4=CC=C5OCOC5=C4)CC3)CC2)[NH+]=C1	REAL300004390617	1	50	0.0	-50.55	393.79	7.95	-42.60
O=C([O-])C1=CC=C(N2CCN(C(=O)[C@]34C[C@H]3COC43CCC3)CC2)[NH+]=C1	REAL300004390618	1	49	0.0	-46.14	368.93	7.05	-39.09
CC1(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)CCC2(CC1)OCCO2	REAL300004390619	1	55	0.0	-48.47	394.82	6.84	-41.63
O=C([O-])C1=CC=C(N2CCN(C(=O)C3=COC4=C3C(=O)CCC4)CC2)[NH+]=C1	REAL300004390620	1	46	0.0	-56.99	364.96	8.29	-48.70
CC(C)CC1=CC=C(C=CC(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C=C1	REAL300004390621	1	56	0.0	-46.31	434.01	11.62	-34.69
CC1=NC(CC(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)=C(C)S1	REAL300004390622	1	45	0.0	-49.93	370.21	6.84	-43.09
CC1=CC(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)=CC(=O)N1	REAL300004390623	1	43	0.0	-51.36	350.04	5.11	-46.25
CNC1=NC(C)=CC=C1C(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004390624	1	47	0.0	-46.59	371.63	6.44	-40.15
O=C([O-])C1=CC=C(N2CCN(C(=O)C34CCC(CC3)C4)CC2)[NH+]=C1	REAL300004390625	1	47	0.0	-45.77	344.91	7.95	-37.82
O=C([O-])C1=CC=C(N2CCN(C(=O)C3=CC=NN3C3=CC=CC=C3)CC2)[NH+]=C1	REAL300004390626	1	47	0.0	-47.15	376.09	8.30	-38.85
O=C([O-])C1=CC=C(N2CCN(C(=O)C3(C(F)(F)F)CCC3)CC2)[NH+]=C1	REAL300004390627	1	43	0.0	-44.52	334.84	6.97	-37.55
COCCS(=O)(=O)CC(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004390628	1	46	0.0	-62.56	380.63	2.45	-60.11
O=C([O-])C1=CC=C(N2CCN(C(=O)CCCC3=CC=CC=N3)CC2)[NH+]=C1	REAL300004390630	1	48	0.0	-51.11	381.08	8.27	-42.84
CC(C)NC1=CC=C(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C=N1	REAL300004390631	1	50	0.0	-45.14	389.65	6.68	-38.46
CCC[N@H+](C)CC(=O)N1CCN(C2=CC=C(C(=O)[O-])C=N2)CC1	REAL300004390632	0	47	0.0	-76.94	358.28	7.46	-69.48
CCC[N@@H+](C)CC(=O)N1CCN(C2=CC=C(C(=O)[O-])C=N2)CC1	REAL300004390632	1	47	0.0	-77.08	358.28	7.46	-69.62
O=C([O-])C1=CC=C(N2CCN(C(=O)C3=CC=C(N4CCCC4)C(F)=C3)CC2)[NH+]=C1	REAL300004390633	1	52	0.0	-44.79	397.59	7.76	-37.03
COC1=CC=CC(C(O)C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)=C1	REAL300004390634	1	48	0.0	-46.65	375.21	5.44	-41.21
O=C([O-])C1=CC=C(N2CCN(C(=O)C3(CC4=CC=C(F)C=C4)CC3)CC2)[NH+]=C1	REAL300004390635	1	50	0.0	-49.40	401.17	10.48	-38.92
O=C([O-])C1=CC=C(N2CCN(C(=O)C3(CO)CCOCC3)CC2)[NH+]=C1	REAL300004390636	1	48	0.0	-50.06	349.81	2.35	-47.71
CC(C)C1=C(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)SC=N1	REAL300004390637	1	45	0.0	-46.37	370.97	6.73	-39.64
COCC1=C(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)SC=N1	REAL300004390638	1	43	0.0	-49.65	356.42	4.17	-45.48
CC(C)(C(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1)C1CCCCC1	REAL300004390639	1	55	0.0	-45.25	381.53	8.92	-36.33
COCC1(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)CCCC1	REAL300004390640	1	50	0.0	-48.22	370.28	6.49	-41.73
COCC1(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)CCOCC1	REAL300004390641	1	51	0.0	-48.45	372.06	4.75	-43.70
O=C([O-])C1=CC=C(N2CCN(C(=O)CC3=COC=C3)CC2)[NH+]=C1	REAL300004390642	1	40	0.0	-49.15	324.74	6.42	-42.73
O=C([O-])C1=CC=C(N2CCN(C(=O)C3=NC4=NNN=C4C=C3)CC2)[NH+]=C1	REAL300004390643	1	41	0.0	-44.53	334.15	5.00	-39.53
O=C([O-])C1=CC=C(N2CCN(C(=O)C3=NN4CCCC4=C3)CC2)[NH+]=C1	REAL300004390644	1	44	0.0	-46.15	345.90	6.65	-39.50
CCC1=C(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)SC=N1	REAL300004390645	1	42	0.0	-46.52	342.08	5.83	-40.69
O=C([O-])C1=CC=C(N2CCN(C(=O)CCCC3=CC=CC=C3Cl)CC2)[NH+]=C1	REAL300004390646	1	49	0.0	-48.34	399.53	10.41	-37.93
CC(C)(C)N1C=C(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)N=N1	REAL300004390647	1	48	0.0	-43.39	377.65	6.28	-37.11
CC(=O)C1=CC=C(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)O1	REAL300004390648	1	42	0.0	-48.08	346.68	6.47	-41.61
CC1=CN2C=C(C(=O)N3CCN(C4=CC=C(C(=O)[O-])C=[NH+]4)CC3)C=CC2=C1	REAL300004390649	1	47	0.0	-47.36	371.48	9.67	-37.69
O=C([O-])C1=CC=C(N2CCN(C(=O)C3=CC=CC=C3C3=CNN=C3)CC2)[NH+]=C1	REAL300004390650	1	47	0.0	-48.38	370.32	7.41	-40.97
O=C([O-])C1=CC=C(N2CCN(C(=O)CCC3=CNC=N3)CC2)[NH+]=C1	REAL300004390651	1	43	0.0	-47.91	344.69	6.78	-41.13
O=C([O-])C1=CC=C(N2CCN(C(=O)C3=CC=CC=C3OC3CC3)CC2)[NH+]=C1	REAL300004390652	1	48	0.0	-47.98	380.33	8.87	-39.11
O=C([O-])C1=CC=C(N2CCN(C(=O)C3=CC=NC(OC(F)F)=C3)CC2)[NH+]=C1	REAL300004390653	1	43	0.0	-49.28	356.91	4.84	-44.44
C[N@H+](CC(=O)N1CCN(C2=CC=C(C(=O)[O-])C=N2)CC1)C1CCC1	REAL300004390654	0	48	0.0	-74.71	365.20	8.05	-66.66
C[N@@H+](CC(=O)N1CCN(C2=CC=C(C(=O)[O-])C=N2)CC1)C1CCC1	REAL300004390654	1	48	0.0	-75.05	365.29	8.06	-66.99
O=C([O-])C1=CC=C(N2CCN(C(=O)C3=NC4=CC=CN=C4S3)CC2)[NH+]=C1	REAL300004390655	1	41	0.0	-50.72	346.26	4.92	-45.80
O=C([O-])C1=CC=C(N2CCN(C(=O)C3=CN(CC(F)(F)F)N=C3)CC2)[NH+]=C1	REAL300004390656	1	43	0.0	-50.19	361.74	6.54	-43.65
O=C([O-])C1=CC=C(N2CCN(C(=O)C3=C4C=NC=CN4N=C3)CC2)[NH+]=C1	REAL300004390657	1	42	0.0	-49.14	342.38	5.37	-43.77
O=C([O-])C1=CC=C(N2CCN(C(=O)C3=NN4CCOC4=C3)CC2)[NH+]=C1	REAL300004390658	1	42	0.0	-47.06	336.52	3.75	-43.31
O=C([O-])C1=CC=C(N2CCN(C(=O)C3=CC4=NNN=C4N=C3)CC2)[NH+]=C1	REAL300004390659	1	41	0.0	-50.62	333.71	3.86	-46.76
CCC1=CC=CC(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)=N1	REAL300004390660	1	45	0.0	-42.78	355.87	7.90	-34.88
O=C([O-])C1=CC=C(N2CCN(C(=O)C3=C4C=CC=NN4N=C3)CC2)[NH+]=C1	REAL300004390661	1	42	0.0	-52.47	343.04	5.43	-47.04
CN1C=C(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C2=CC(F)=CC=C21	REAL300004390662	1	47	0.0	-53.54	380.82	9.40	-44.14
COC1=CC=C2CCC(C(=O)N3CCN(C4=CC=C(C(=O)[O-])C=[NH+]4)CC3)C2=C1	REAL300004390663	1	51	0.0	-49.02	396.33	8.90	-40.12
CN1C=C(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C(C(F)F)=N1	REAL300004390664	1	43	0.0	-53.72	354.42	6.02	-47.70
COC1=CC=C2ON=C(CC(=O)N3CCN(C4=CC=C(C(=O)[O-])C=[NH+]4)CC3)C2=C1	REAL300004390665	1	49	0.0	-55.55	396.91	7.07	-48.48
CC(C)C(O)CC(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004390666	1	46	0.0	-49.06	350.57	5.32	-43.74
O=C([O-])C1=CC=C(N2CCN(C(=O)CC(O)C3=CC=C(Cl)C=C3)CC2)[NH+]=C1	REAL300004390667	1	47	0.0	-49.73	389.00	7.46	-42.27
CC1(C)CC(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C2=CC=CC=C2O1	REAL300004390668	1	54	0.0	-50.47	408.62	9.17	-41.30
COCCN1C=C(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)N=N1	REAL300004390669	1	46	0.0	-43.96	372.36	4.23	-39.73
CCC(C)(C)OCC(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004390670	1	49	0.0	-48.97	369.65	7.59	-41.38
C#CCOC(C)C(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004390671	1	42	0.0	-52.27	340.30	6.80	-45.47
CC(C(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1)C1=CC2=CC=CC=C2C=C1	REAL300004390672	1	52	0.0	-46.88	404.33	11.02	-35.86
CC(C)(C(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1)C1=CC=C2OCOC2=C1	REAL300004390673	1	52	0.0	-45.72	388.97	7.68	-38.04
CC(O)(C(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1)C1=CC=C(Cl)C=C1	REAL300004390674	1	47	0.0	-45.85	378.30	6.50	-39.35
CNC1=NC=NC2=CC(C(=O)N3CCN(C4=CC=C(C(=O)[O-])C=[NH+]4)CC3)=CC=C21	REAL300004390675	1	49	0.0	-54.69	387.54	7.56	-47.13
O=C([O-])C1=CC=C(N2CCN(C(=O)C3=CC=C(NCC4CC4)N=C3)CC2)[NH+]=C1	REAL300004390677	1	51	0.0	-45.29	400.33	7.51	-37.78
C[N@H+](CC(=O)N1CCN(C2=CC=C(C(=O)[O-])C=N2)CC1)CC(C)(C)C	REAL300004390678	0	53	0.0	-76.72	386.88	8.46	-68.26
C[N@@H+](CC(=O)N1CCN(C2=CC=C(C(=O)[O-])C=N2)CC1)CC(C)(C)C	REAL300004390678	1	53	0.0	-76.79	388.84	8.61	-68.18
O=C([O-])C1=CC=C(N2CCN(C(=O)C3=CC=NC(C4=NC=CN4)=C3)CC2)[NH+]=C1	REAL300004390679	1	46	0.0	-54.23	374.23	6.07	-48.16
C[N@H+](CCC1=CC=CC=C1)CC(=O)N1CCN(C2=CC=C(C(=O)[O-])C=N2)CC1	REAL300004390680	0	54	0.0	-80.91	418.19	10.50	-70.41
C[N@@H+](CCC1=CC=CC=C1)CC(=O)N1CCN(C2=CC=C(C(=O)[O-])C=N2)CC1	REAL300004390680	1	54	0.0	-80.78	418.18	10.48	-70.30
COCCOCC[N@H+](C)CCC(=O)N1CCN(C2=CC=C(C(=O)[O-])C=N2)CC1	REAL300004390681	0	58	0.0	-79.41	447.21	6.71	-72.70
COCCOCC[N@@H+](C)CCC(=O)N1CCN(C2=CC=C(C(=O)[O-])C=N2)CC1	REAL300004390681	1	58	0.0	-79.60	447.24	6.74	-72.86
CC1=CN(C2CCOCC2)N=C1C(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004390682	1	54	0.0	-44.79	412.53	7.29	-37.50
O=C([O-])C1=CC=C(N2CCN(C(=O)CN3N=NC4=C3CCCC4)CC2)[NH+]=C1	REAL300004390683	1	49	0.0	-58.24	382.48	6.86	-51.38
NS(=O)(=O)C1(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)CC1	REAL300004390684	1	42	0.0	-46.13	343.39	1.31	-44.82
CC[C@@H](C(=O)N1CCN(C2=CC=C(C(=O)[O-])C=N2)CC1)[NH+](C)C	REAL300004390685	0	47	0.0	-72.96	344.22	6.90	-66.06
CC1=NC(C)=C(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)N1	REAL300004390686	1	43	0.0	-47.55	346.45	5.46	-42.09
C[N@@H+]1CCCC(O)(CC(=O)N2CCN(C3=CC=C(C(=O)[O-])C=N3)CC2)C1	REAL300004390687	0	52	0.0	-75.62	386.48	6.53	-69.09
C[N@H+]1CCCC(O)(CC(=O)N2CCN(C3=CC=C(C(=O)[O-])C=N3)CC2)C1	REAL300004390687	1	52	0.0	-76.40	376.76	6.33	-70.07
O=C([O-])C1=CC=C(N2CCN(C(=O)C3=NC=CN4C=CN=C34)CC2)[NH+]=C1	REAL300004390688	1	42	0.0	-53.16	340.23	7.21	-45.95
CC1=NC(C2CC2)=CC=C1C(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004390689	1	49	0.0	-47.51	382.92	8.28	-39.23
CC1=NN(CC(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C=C1	REAL300004390690	1	43	0.0	-55.09	346.13	6.41	-48.68
CC(C)(C#N)C(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004390691	1	40	0.0	-43.98	316.08	5.68	-38.30
N#CC1(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)CCCCC1	REAL300004390692	1	47	0.0	-43.53	353.98	7.42	-36.11
CCC(C)(C#N)C(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004390693	1	43	0.0	-44.20	332.06	6.15	-38.05
CCC(C#N)(CC)C(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004390694	1	46	0.0	-43.80	347.70	6.58	-37.22
CC1CC(C#N)(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C1	REAL300004390695	1	44	0.0	-44.49	346.91	7.09	-37.40
N#CC1(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)CC2(CC2)C1	REAL300004390696	1	45	0.0	-44.67	358.21	7.81	-36.86
N#CC1(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)CCCOC1	REAL300004390697	1	45	0.0	-44.39	346.61	5.06	-39.33
O=C([O-])C1=CC=C(N2CCN(C(=O)C3=CC=CN=C3N3CCOCC3)CC2)[NH+]=C1	REAL300004390698	1	52	0.0	-49.24	404.10	5.95	-43.29
NS(=O)(=O)N1CCC(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)CC1	REAL300004390699	1	50	0.0	-54.02	392.97	1.62	-52.40
O=C([O-])C1=CC=C(N2CCN(C(=O)C3=NNC=C3)CC2)[NH+]=C1	REAL300004390700	1	37	0.0	-45.40	299.18	4.65	-40.75
O=C([O-])C1=CC=C(N2CCN(C(=O)C3=CC=NN3)CC2)[NH+]=C1	REAL300004390700	1	37	0.0	-47.06	297.85	4.27	-42.79
COC1=CC(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)=CC=N1	REAL300004390701	1	43	0.0	-45.75	345.81	4.14	-41.61
CNC1=CC=C(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C=N1	REAL300004390702	1	44	0.0	-48.23	348.41	5.28	-42.95
CN(C)C1=CC=C(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C=N1	REAL300004390703	1	47	0.0	-48.36	368.30	7.27	-41.09
CCCC1=NNC=C1C(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004390704	1	46	0.0	-49.05	363.21	5.99	-43.06
CCC1=NNC=C1C(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004390705	1	43	0.0	-49.61	340.61	5.17	-44.44
O=C([O-])C1=CC=C(N2CCN(C(=O)C3=NNC4=C3CCC4)CC2)[NH+]=C1	REAL300004390706	1	44	0.0	-45.29	345.06	6.55	-38.74
O=C([O-])C1=CC=C(N2CCN(C(=O)CC3=NNC=C3)CC2)[NH+]=C1	REAL300004390707	1	40	0.0	-52.27	323.03	4.89	-47.38
CC1=NNC(C)=C1C(C)C(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004390708	1	49	0.0	-51.48	370.91	6.09	-45.39
CCCCCC[N@H+](C)CC(=O)N1CCN(C2=CC=C(C(=O)[O-])C=N2)CC1	REAL300004390709	0	56	0.0	-78.07	422.78	9.82	-68.25
CCCCCC[N@@H+](C)CC(=O)N1CCN(C2=CC=C(C(=O)[O-])C=N2)CC1	REAL300004390709	1	56	0.0	-78.21	422.77	9.80	-68.41
O=C([O-])C1=CC=C(N2CCN(C(=O)CNC3=CC=CC=N3)CC2)[NH+]=C1	REAL300004390710	1	44	0.0	-51.41	351.68	5.80	-45.61
COC1=CC(C)=CN=C1C(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004390711	1	46	0.0	-46.23	364.95	7.29	-38.94
CC(C)(C)C1=CN=C(CCC(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)O1	REAL300004390712	1	54	0.0	-47.27	423.89	6.71	-40.56
CSC1=CC=CC=C1CC(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004390713	1	47	0.0	-47.00	381.46	9.35	-37.65
O=C([O-])C1=CC=C(N2CCN(C(=O)[C@H]3C[C@@H](O)C3)CC2)[NH+]=C1	REAL300004390714	1	41	0.0	-49.31	321.23	3.45	-45.86
CCC1=NN(C)C(CC)=C1CC(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004390715	1	55	0.0	-51.96	424.47	8.61	-43.35
O=C([O-])C1=CC=C(N2CCN(C(=O)COCC3CCCC3)CC2)[NH+]=C1	REAL300004390716	1	50	0.0	-49.14	383.91	8.53	-40.61
CCSC1=CC=C(CC(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C=C1	REAL300004390717	1	50	0.0	-49.52	405.65	10.31	-39.21
O=C([O-])C1=CC=C(N2CCN(C(=O)C3=C(C(F)(F)F)N=CS3)CC2)[NH+]=C1	REAL300004390718	1	39	0.0	-48.73	346.43	5.69	-43.04
O=C([O-])C1=CC=C(N2CCN(C(=O)C3=CC=CC4=CC=CC(O)=C43)CC2)[NH+]=C1	REAL300004390719	1	47	0.0	-48.85	372.52	8.35	-40.50
O=C([O-])C1=CC=C(N2CCN(C(=O)C34CCC[NH+]3CCC4)CC2)N=C1	REAL300004390720	0	49	0.0	-72.16	350.44	7.49	-64.67
O=C([O-])C1=CC=C(N2CCN(C(=O)C3=C(O)C4=CC=CC=C4C=N3)CC2)[NH+]=C1	REAL300004390721	1	46	0.0	-48.36	370.14	6.92	-41.44
O=C([O-])C1=CC=C(N2CCN(C(=O)C3=CC=CN=C3C3CC3)CC2)[NH+]=C1	REAL300004390722	1	46	0.0	-47.11	364.35	8.02	-39.09
CC1=CC=CC(Cl)=C1CC(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004390723	1	46	0.0	-46.91	375.07	9.41	-37.50
O=C([O-])C1=CC=C(N2CCN(C(=O)C3=C4OCCCN4N=C3)CC2)[NH+]=C1	REAL300004390724	1	45	0.0	-50.03	355.04	4.44	-45.59
O=C([O-])C1=CC=C(N2CCN(C(=O)CC3=CN=CC(O)=C3)CC2)[NH+]=C1	REAL300004390725	1	43	0.0	-52.86	349.85	3.81	-49.05
CC1(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)CCC(=O)CC1	REAL300004390726	1	48	0.0	-50.67	351.67	7.06	-43.61
CCOC1=NC(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)=CO1	REAL300004390727	1	43	0.0	-42.01	349.83	3.62	-38.39
CN1N=C(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C=C1OC(F)F	REAL300004390729	1	44	0.0	-48.36	364.05	4.66	-43.70
CC1=NN=CC=C1C(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004390730	1	41	0.0	-50.17	328.58	5.24	-44.93
CC(C)C1=CC=CC(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)=N1	REAL300004390731	1	48	0.0	-42.71	374.08	8.27	-34.44
O=C([O-])C1=CC=C(N2CCN(C(=O)C3=CC=C(OC(F)F)C=N3)CC2)[NH+]=C1	REAL300004390732	1	43	0.0	-43.91	352.91	6.05	-37.86
CC(C)(C(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1)C1CCOCC1	REAL300004390733	1	53	0.0	-47.95	375.22	6.43	-41.52
O=C([O-])C1=CC=C(N2CCN(C(=O)CC3=COC4=CC(F)=CC=C34)CC2)[NH+]=C1	REAL300004390734	1	46	0.0	-52.35	378.25	8.88	-43.47
CN(C)S(=O)(=O)N(C)CC(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004390735	1	49	0.0	-56.92	396.16	3.25	-53.67
CCC(=CC(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1)CC	REAL300004390736	1	46	0.0	-43.41	351.62	8.24	-35.17
CC1=NN(C)C(N2C=CC=N2)=C1C(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004390737	1	50	0.0	-49.35	402.99	7.79	-41.56
O=C([O-])C1=CC=C(N2CCN(C(=O)COC3CCOC3)CC2)[NH+]=C1	REAL300004390738	1	45	0.0	-52.35	353.98	5.28	-47.07
C[N@H+](CC(=O)N1CCN(C2=CC=C(C(=O)[O-])C=N2)CC1)C1CCSC1	REAL300004390739	0	49	0.0	-82.99	378.46	8.26	-74.73
C[N@@H+](CC(=O)N1CCN(C2=CC=C(C(=O)[O-])C=N2)CC1)C1CCSC1	REAL300004390739	1	49	0.0	-82.38	378.33	8.29	-74.09
CC1=CC=C(C2=CNC=C2C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)S1	REAL300004390740	1	48	0.0	-50.57	394.63	8.90	-41.67
CC1=CC=CC=C1N1C=C(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)N=N1	REAL300004390741	1	49	0.0	-43.68	389.01	8.43	-35.25
CC1=C(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)N=C(C(C)C)O1	REAL300004390742	1	48	0.0	-42.11	377.57	6.20	-35.91
CC(OCC1=CC=NC=C1)C(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004390743	1	49	0.0	-53.58	388.66	7.52	-46.06
CN1C=NC=C1[C@@H]1C[C@H]1C(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004390744	1	47	0.0	-49.41	374.54	8.96	-40.45
O=C([O-])C1=CC=C(N2CCN(C(=O)CCC3=NNN=C3)CC2)[NH+]=C1	REAL300004390745	1	42	0.0	-47.11	339.17	4.30	-42.81
CC[C@@H]1C[C@H]1C(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004390746	1	43	0.0	-45.54	336.76	7.64	-37.90
O=C([O-])C1=CC=C(N2CCN(C(=O)C3=CN(CC(O)CO)N=C3)CC2)[NH+]=C1	REAL300004390747	1	48	0.0	-52.02	386.43	0.35	-51.67
CCC1=CC=C(CC(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)N=C1	REAL300004390748	1	48	0.0	-50.55	380.38	8.26	-42.29
CC1=CNN=C1C(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004390749	1	40	0.0	-45.10	317.35	5.14	-39.96
CN1N=C(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C2=C1CCCC2	REAL300004390750	1	50	0.0	-45.38	382.27	8.16	-37.22
O=C([O-])C1=CC=C(N2CCN(C(=O)C3=CSC(CO)=N3)CC2)[NH+]=C1	REAL300004390751	1	40	0.0	-45.03	336.65	2.61	-42.42
CCON1CCC(CC(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)CC1	REAL300004390752	1	55	0.0	-48.01	409.16	6.79	-41.22
O=C([O-])C1=CC=C(N2CCN(C(=O)[C@@H]3C[C@H]3C3=CC=CN=C3)CC2)[NH+]=C1	REAL300004390753	1	46	0.0	-47.23	366.47	8.17	-39.06
O=C([O-])C1=CC=C(N2CCN(C(=O)CCC3=CNN=C3)CC2)[NH+]=C1	REAL300004390754	1	43	0.0	-48.72	345.23	5.71	-43.01
CN(C)C1=CC=CN=C1C(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004390755	1	47	0.0	-43.87	366.00	7.14	-36.73
CC(C)[NH+]1CCN(CCC(=O)N2CCN(C3=CC=C(C(=O)[O-])C=N3)CC2)CC1	REAL300004390756	0	59	0.0	-75.45	434.40	7.29	-68.16
O=C([O-])C1=CC=C(N2CCN(C(=O)C3CCCC4CCC[N@@H+]43)CC2)N=C1	REAL300004390757	0	52	0.0	-69.01	383.81	8.77	-60.24
O=C([O-])C1=CC=C(N2CCN(C(=O)C3CCCC4CCC[N@H+]43)CC2)N=C1	REAL300004390757	1	52	0.0	-70.67	383.49	8.70	-61.97
CC1=CC(N(C)C)=CC(C)=C1CC(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004390758	1	57	0.0	-48.99	429.14	9.85	-39.14
C[NH+](C)CCN1C=C(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=N3)CC2)C=N1	REAL300004390759	0	51	0.0	-82.78	400.17	7.19	-75.59
N#CC1(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)CC12CCCC2	REAL300004390760	1	48	0.0	-47.06	374.03	8.59	-38.47
N#CC1(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)CC2CCC1CC2	REAL300004390761	1	51	0.0	-45.55	371.98	8.25	-37.30
CC1=NN(C)C2=NC(C)=C(C(=O)N3CCN(C4=CC=C(C(=O)[O-])C=[NH+]4)CC3)C=C12	REAL300004390762	1	51	0.0	-50.64	404.70	7.76	-42.88
CC1=C(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)SC2=NC=CC(C)=C12	REAL300004390763	1	48	0.0	-46.63	383.18	8.09	-38.54
CCC1=C(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C=NN1C	REAL300004390764	1	46	0.0	-46.27	361.45	6.38	-39.89
CCCC1=C(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C=NN1C	REAL300004390765	1	49	0.0	-46.06	382.95	7.16	-38.90
CN1N=CC(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)=C1C(F)(F)F	REAL300004390766	1	43	0.0	-48.64	356.34	5.90	-42.74
O=C([O-])C1=CC=C(N2CCN(C(=O)CNC3=CC=CC(Cl)=C3)CC2)[NH+]=C1	REAL300004390767	1	45	0.0	-49.24	373.60	7.19	-42.05
O=C([O-])C1=CC=C(N2CCN(C(=O)C3=CNN=C3C3=CC=NC=C3)CC2)[NH+]=C1	REAL300004390768	1	46	0.0	-52.99	373.88	5.60	-47.39
C=CCOCC(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004390769	1	41	0.0	-49.90	331.44	6.37	-43.53
O=C([O-])C1=CC=C(N2CCN(C(=O)C3=CC(C4=CC=CC(F)=C4)=NO3)CC2)[NH+]=C1	REAL300004390770	1	46	0.0	-45.67	381.27	8.59	-37.08
CC(=O)C1=CC=C(CC(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C=C1	REAL300004390771	1	48	0.0	-53.65	384.49	8.83	-44.82
CN1C=C(C2=CN=CC(C(=O)N3CCN(C4=CC=C(C(=O)[O-])C=[NH+]4)CC3)=C2)C=N1	REAL300004390772	1	49	0.0	-50.36	394.80	6.85	-43.51
O=C([O-])C1=CC=C(N2CCN(C(=O)CCC3=NC4=CC=CNC4=N3)CC2)[NH+]=C1	REAL300004390773	1	48	0.0	-59.74	385.49	7.42	-52.32
O=C([O-])C1=CC=C(N2CCN(C(=O)C3=NC=CN4C=CN=C34)CC2)[NH+]=C1	REAL300004390775	1	42	0.0	-53.16	340.23	7.21	-45.95
CC1=NC(C)=C(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)N=C1C	REAL300004390776	1	47	0.0	-47.09	372.24	5.42	-41.67
CC1=CC2=CC=C(C(=O)N3CCN(C4=CC=C(C(=O)[O-])C=[NH+]4)CC3)N=C2C=C1	REAL300004390777	1	48	0.0	-43.32	381.25	9.28	-34.04
CC1=CN=CC(CCC(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)=C1	REAL300004390778	1	48	0.0	-47.59	381.67	8.10	-39.49
O=C([O-])C1=CC=C(N2CCN(C(=O)C3=NC4=CN=CC=C4S3)CC2)[NH+]=C1	REAL300004390779	1	41	0.0	-44.52	346.71	6.08	-38.44
O=C([O-])C1=CC=C(N2CCN(C(=O)C3CCCC3C3=CC=CC=C3)CC2)[NH+]=C1	REAL300004390780	1	53	0.0	-46.04	393.40	10.53	-35.51
COC1=CC=C2OC=C(C(=O)N3CCN(C4=CC=C(C(=O)[O-])C=[NH+]4)CC3)C2=C1	REAL300004390781	1	47	0.0	-52.63	377.28	7.19	-45.44
CC1=CN=C(COCC(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)O1	REAL300004390782	1	46	0.0	-56.48	375.86	4.38	-52.10
O=C([O-])C1=CC=C(N2CCN(C(=O)C3=CC=NC4=NNN=C43)CC2)[NH+]=C1	REAL300004390783	1	41	0.0	-57.16	335.39	4.07	-53.09
O=C([O-])C1=CC=C(N2CCN(C(=O)C3=NN4CCCOC4=C3)CC2)[NH+]=C1	REAL300004390784	1	45	0.0	-46.71	354.89	4.84	-41.87
CC1(C)COC2=CC=C(C(=O)N3CCN(C4=CC=C(C(=O)[O-])C=[NH+]4)CC3)C=C21	REAL300004390785	1	51	0.0	-46.61	394.17	8.34	-38.27
O=C([O-])C1=CC=C(N2CCN(C(=O)C3=CNC=C3C3=CC=C(F)C=C3)CC2)[NH+]=C1	REAL300004390786	1	48	0.0	-51.85	393.59	9.11	-42.74
O=C([O-])C1=CC=C(N2CCN(C(=O)C3CC34CCOC3=CC=CC=C34)CC2)[NH+]=C1	REAL300004390787	1	52	0.0	-48.30	398.05	9.43	-38.87
COC(CC1=CC=CC=C1)C(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004390788	1	50	0.0	-50.37	385.11	8.72	-41.65
CCC(C)(CC)C(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004390789	1	48	0.0	-46.06	343.61	7.03	-39.03
O=C([O-])C1=CC=C(N2CCN(C(=O)CCC3=NN=CN3)CC2)[NH+]=C1	REAL300004390790	1	42	0.0	-50.89	339.37	6.65	-44.24
CCCC(C(=O)N1CCN(C2=CC=C(C(=O)[O-])C=N2)CC1)[NH+](C)C	REAL300004390791	0	50	0.0	-74.50	370.32	7.85	-66.65
O=C([O-])C1=CC=C(N2CCN(C(=O)C3=CCOCC3)CC2)[NH+]=C1	REAL300004390792	1	42	0.0	-45.29	328.01	5.30	-39.99
O=C([O-])C1=CC=C(N2CCN(C(=O)C3=C4N=CSC4=CC=C3)CC2)[NH+]=C1	REAL300004390793	1	42	0.0	-51.54	351.03	6.85	-44.69
COCCN1C=C(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C(C)=N1	REAL300004390794	1	50	0.0	-49.36	398.45	5.72	-43.64
O=C([O-])C1=CC=C(N2CCN(C(=O)C3CC4CSCC(C3)C4=O)CC2)[NH+]=C1	REAL300004390795	1	50	0.0	-49.82	378.71	8.03	-41.79
O=C([O-])C1=CC=C(N2CCN(C(=O)C3(C4=CC=CC=N4)CC3)CC2)[NH+]=C1	REAL300004390796	1	46	0.0	-42.83	366.54	7.85	-34.98
O=C([O-])C1=CC=C(N2CCN(C(=O)CS(=O)(=O)C3CC3)CC2)[NH+]=C1	REAL300004390797	1	43	0.0	-61.45	356.16	4.25	-57.20
CC1=CC=C(C(C)C(O)C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C=C1	REAL300004390798	1	53	0.0	-48.28	402.39	7.96	-40.32
CC(C1=CC=CC=C1)C(C)(O)C(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004390799	1	53	0.0	-43.04	392.36	7.39	-35.65
O=C([O-])C1=CC=C(N2CCN(C(=O)C3=NN(CC4=CC=CC=C4)C=C3)CC2)[NH+]=C1	REAL300004390800	1	50	0.0	-46.61	403.08	9.66	-36.95
O=C([O-])C1=CC=C(N2CCN(C(=O)C3=NN(C4CCCCC4)C=C3)CC2)[NH+]=C1	REAL300004390801	1	53	0.0	-43.59	403.45	9.04	-34.55
CNC1=CN=C(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C=N1	REAL300004390802	1	43	0.0	-45.16	343.69	4.26	-40.90
CN(C)C1=CN=C(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C=N1	REAL300004390803	1	46	0.0	-45.07	362.10	6.27	-38.80
CC(C)OC1=CN=C(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C=N1	REAL300004390804	1	48	0.0	-43.22	382.92	4.94	-38.28
C[NH+](C)CCN1C=CC(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=N3)CC2)=N1	REAL300004390805	0	51	0.0	-82.75	400.52	7.84	-74.91
C[NH+](C)CCN1N=CC=C1C(=O)N1CCN(C2=CC=C(C(=O)[O-])C=N2)CC1	REAL300004390806	0	51	0.0	-70.42	395.49	7.26	-63.16
NC1=NN(CC(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C=N1	REAL300004390807	1	41	0.0	-59.05	334.40	6.84	-52.21
O=C([O-])C1=CC=C(N2CCN(C(=O)C3=CNN=C3C3CCOCC3)CC2)[NH+]=C1	REAL300004390808	1	51	0.0	-50.83	393.64	5.25	-45.58
C[C@@H]1[C@H](C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=N3)CC2)CC[N@@H+]1C	REAL300004390809	0	48	0.0	-79.33	355.04	7.29	-72.04
C[C@@H]1[C@H](C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=N3)CC2)CC[N@H+]1C	REAL300004390809	1	48	0.0	-80.32	361.11	7.25	-73.07
CC(C)(C)C1=C(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)NC=N1	REAL300004390810	1	49	0.0	-48.02	371.53	7.63	-40.39
CON1CCC(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)CC1	REAL300004390812	1	49	0.0	-47.41	374.97	5.65	-41.76
O=C([O-])C1=CC=C(N2CCN(C(=O)C3=CC=NC(NC4CCC4)=C3)CC2)[NH+]=C1	REAL300004390813	1	51	0.0	-46.88	397.24	7.54	-39.34
CC[C@@H]1[C@@H](C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=N3)CC2)CC[N@@H+]1C	REAL300004390814	0	51	0.0	-79.15	371.99	7.56	-71.59
CC[C@@H]1[C@@H](C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=N3)CC2)CC[N@H+]1C	REAL300004390814	1	51	0.0	-78.69	378.35	7.90	-70.79
O=C([O-])C1=CC=C(N2CCN(C(=O)C3=CNC=C4N=CN=C43)CC2)[NH+]=C1	REAL300004390815	1	42	0.0	-55.00	339.05	5.68	-49.32
O=C([O-])C1=CC=C(N2CCN(C(=O)C3=C4NC=NC4=CN=C3)CC2)[NH+]=C1	REAL300004390815	1	42	0.0	-48.91	340.64	5.24	-43.67
O=C([O-])C1=CC=C(N2CCN(C(=O)CC3=CC=C(N4C=CN=C4)C=C3)CC2)[NH+]=C1	REAL300004390818	1	50	0.0	-53.37	399.97	10.83	-42.54
CC1=CC=NC=C1CC(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004390819	1	45	0.0	-50.68	356.02	7.13	-43.55
CN1CCC(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C2=CC=CC=C21	REAL300004390820	1	52	0.0	-47.98	391.95	8.13	-39.85
CC(C)[C@H](NCC(F)(F)F)C(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004390821	1	50	0.0	-48.51	391.30	6.14	-42.37
CCC1=CNC(CC(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)=N1	REAL300004390822	1	46	0.0	-54.60	365.93	6.53	-48.07
CN1C=C(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C(=O)NC1=O	REAL300004390824	1	43	0.0	-48.74	345.50	3.55	-45.19
O=C([O-])C1=CC=C(N2CCN(C(=O)C3=CC(C(F)(F)F)=CNC3=O)CC2)[NH+]=C1	REAL300004390825	1	43	0.0	-52.38	367.09	5.69	-46.69
CN(C)C1=NC=CC=C1C(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004390826	1	47	0.0	-47.84	372.46	6.40	-41.44
O=C([O-])C1=CC=C(N2CCN(C(=O)CC3=NN4C=CC=NC4=N3)CC2)[NH+]=C1	REAL300004390827	1	44	0.0	-61.01	361.19	8.36	-52.65
CN1C=CC(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)=N1	REAL300004390828	1	40	0.0	-45.62	322.00	5.99	-39.63
CC1=C2C=C(C(=O)N3CCN(C4=CC=C(C(=O)[O-])C=[NH+]4)CC3)C=NC2=NN1	REAL300004390830	1	45	0.0	-52.08	360.50	5.77	-46.31
O=C([O-])C1=CC=C(N2CCN(C(=O)C[NH+]3CCCC3)CC2)N=C1	REAL300004390831	0	45	0.0	-76.05	343.21	7.15	-68.90
CC(C(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1)N1CCOCC1	REAL300004390832	1	49	0.0	-47.12	360.99	3.55	-43.57
O=C([O-])C1=CC=C(N2CCN(C(=O)C3=NNC4=C3CCCCC4)CC2)[NH+]=C1	REAL300004390834	1	50	0.0	-44.40	373.72	7.32	-37.08
CC(C)N1C=CC=C1C(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004390836	1	47	0.0	-44.83	362.47	8.28	-36.55
O=C([O-])C1=CC=C(N2CCN(C(=O)C3=CC4=NC=CC=C4C=C3)CC2)[NH+]=C1	REAL300004390837	1	45	0.0	-46.44	360.89	7.82	-38.62
CC(C)[C@@H](O)C(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004390838	1	43	0.0	-46.62	326.95	4.60	-42.02
CC(C)[C@H](O)C(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004390839	1	43	0.0	-46.64	326.60	4.56	-42.08
O=C([O-])C1=CC=C(N2CCN(C(=O)C3=CC=NC=N3)CC2)[NH+]=C1	REAL300004390840	1	38	0.0	-43.67	308.49	6.32	-37.35
CC1=CC=NC=C1C(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004390841	1	42	0.0	-45.03	334.32	6.22	-38.81
CC1=CN=CC=C1C(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004390842	1	42	0.0	-46.30	332.35	6.30	-40.00
CC1=CC(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)=CC=C1O	REAL300004390843	1	44	0.0	-46.98	348.56	5.27	-41.71
CC1=NC(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)=CO1	REAL300004390844	1	39	0.0	-43.30	317.04	4.00	-39.30
CC1=CC(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)=CC=N1	REAL300004390845	1	42	0.0	-47.49	335.20	6.25	-41.24
O=C([O-])C1=CC=C(N2CCN(C(=O)C3=NN4C=CC=NC4=C3)CC2)[NH+]=C1	REAL300004390846	1	42	0.0	-50.37	342.21	6.77	-43.60
O=C([O-])C1=CC=C(N2CCN(C(=O)CC3=CC=CO3)CC2)[NH+]=C1	REAL300004390847	1	40	0.0	-50.48	324.76	6.60	-43.88
CC1=NC2=CC=C(C(=O)N3CCN(C4=CC=C(C(=O)[O-])C=[NH+]4)CC3)C=C2C=C1	REAL300004390848	1	48	0.0	-48.09	380.15	8.32	-39.77
CCC(C)CCC(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004390849	1	48	0.0	-45.83	362.75	8.17	-37.66
COC1=CC(Cl)=CC(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)=C1	REAL300004390850	1	44	0.0	-45.59	365.06	7.22	-38.37
CC1=C(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C=CS1	REAL300004390851	1	40	0.0	-44.64	328.96	7.13	-37.51
O=C([O-])C1=CC=C(N2CCN(C(=O)C3=C4NC=NC4=CC=C3)CC2)[NH+]=C1	REAL300004390852	1	43	0.0	-50.05	345.92	7.05	-43.00
CC1=NC(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)=C(C)O1	REAL300004390853	1	42	0.0	-43.01	335.46	4.84	-38.17
CC1CC[NH+](CC(=O)N2CCN(C3=CC=C(C(=O)[O-])C=N3)CC2)CC1	REAL300004390854	0	51	0.0	-77.37	381.96	8.54	-68.83
O=C([O-])C1=CC=C(N2CCN(C(=O)C3=CC=CC(N4CCCC4)=C3)CC2)[NH+]=C1	REAL300004390855	1	52	0.0	-43.88	397.49	7.94	-35.94
O=C([O-])C1=CC=C(N2CCN(C(=O)CC3=COC4=CC=CC=C34)CC2)[NH+]=C1	REAL300004390856	1	46	0.0	-51.82	371.93	8.83	-42.99
CCCC1=CC(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)=NO1	REAL300004390857	1	45	0.0	-42.57	360.10	7.68	-34.89
CC1=C(CCC(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)SC=N1	REAL300004390858	1	45	0.0	-47.49	369.34	6.99	-40.50
CC1=CC=C2SC(C(=O)N3CCN(C4=CC=C(C(=O)[O-])C=[NH+]4)CC3)=CC2=C1	REAL300004390859	1	46	0.0	-45.30	376.82	9.41	-35.89
O=C([O-])C1=CC=C(N2CCN(C(=O)CCC3=CC=C(F)C=C3F)CC2)[NH+]=C1	REAL300004390860	1	46	0.0	-47.29	377.27	9.36	-37.93
CC1=CC=CC(C)=C1NCC(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004390861	1	51	0.0	-47.04	390.48	7.89	-39.15
O=C([O-])C1=CC=C(N2CCN(C(=O)C3=CC=C(OC4CCC4)C=C3)CC2)[NH+]=C1	REAL300004390862	1	51	0.0	-45.78	395.18	8.95	-36.83
O=C([O-])C1=CC=C(N2CCN(C(=O)C3CCC4=CNN=C4C3)CC2)[NH+]=C1	REAL300004390863	1	47	0.0	-48.56	363.43	6.38	-42.18
O=C([O-])C1=CC=C(N2CCN(C(=O)C3=CN=C(NC4CC4)S3)CC2)[NH+]=C1	REAL300004390864	1	45	0.0	-46.40	373.42	6.36	-40.04
CCN1CCOC(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C1	REAL300004390865	1	49	0.0	-48.46	367.67	4.72	-43.74
O=C([O-])C1=CC=C(N2CCN(C(=O)CCCOC3=CC=CN=C3)CC2)[NH+]=C1	REAL300004390866	1	49	0.0	-51.32	390.23	7.05	-44.27
O=C([O-])C1=CC=C(N2CCN(C(=O)C3=CC(C4=CC=CC=C4)=NS3)CC2)[NH+]=C1	REAL300004390867	1	46	0.0	-47.37	381.53	8.65	-38.72
O=C([O-])C1=CC=C(N2CCN(C(=O)C3CCSC4=CC=CC=C43)CC2)[NH+]=C1	REAL300004390868	1	48	0.0	-49.78	379.05	9.54	-40.24
C[C@H](CC1=CC=CC=C1)C(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004390869	1	49	0.0	-45.24	380.09	9.55	-35.69
C=CCC(C(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1)C1=CC=CC=C1	REAL300004390870	1	50	0.0	-46.06	393.79	10.11	-35.95
CC(O)(CC(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1)C1=CC=CC=C1	REAL300004390871	1	50	0.0	-49.15	385.44	7.43	-41.72
CC(C)(C)C1=CC=C(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)S1	REAL300004390872	1	49	0.0	-44.40	390.00	9.21	-35.19
O=C([O-])C1=CC=C(N2CCN(C(=O)CC3=NSC4=CC=CC=C43)CC2)[NH+]=C1	REAL300004390873	1	45	0.0	-54.46	374.73	8.43	-46.03
CCC(O)(CC(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1)C1=CC=CC=C1	REAL300004390874	1	53	0.0	-47.03	400.23	8.11	-38.92
O=C([O-])C1=CC=C(N2CCN(C(=O)C34CC5CC(CC(F)(C5)C3)C4)CC2)[NH+]=C1	REAL300004390875	1	54	0.0	-50.72	381.16	9.13	-41.59
CCCC(=CC(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1)CCC	REAL300004390876	1	52	0.0	-43.03	394.62	9.77	-33.26
CC(C)(C)C1CCC(=CC(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)CC1	REAL300004390877	1	59	0.0	-43.66	422.39	10.48	-33.18
O=C([O-])C1=CC=C(N2CCN(C(=O)C3=NNN=C3C3=CC=CC=C3)CC2)[NH+]=C1	REAL300004390878	1	46	0.0	-45.29	367.50	6.56	-38.73
CC1=NSC(C)=C1C(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004390879	1	42	0.0	-46.49	349.84	6.49	-40.00
CC(C(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1)C1=CC=C2OCOC2=C1	REAL300004390880	1	49	0.0	-48.22	386.54	7.52	-40.70
CC1CC(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)CCC1=O	REAL300004390881	1	48	0.0	-53.28	366.73	7.55	-45.73
CC1=CC=C(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C2=C1CCC2	REAL300004390882	1	50	0.0	-44.94	386.67	9.98	-34.96
CC1CC(C)CC(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C1	REAL300004390883	1	52	0.0	-45.62	386.39	9.09	-36.53
O=C([O-])C1=CC=C(N2CCN(C(=O)COC3=CC(F)=CC(F)=C3)CC2)[NH+]=C1	REAL300004390884	1	44	0.0	-51.42	365.72	8.49	-42.93
CN(C)C1=CC=C(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)N=C1	REAL300004390885	1	47	0.0	-43.70	366.21	6.92	-36.78
CC1(C)CCC(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)CC1	REAL300004390886	1	52	0.0	-45.26	378.69	8.76	-36.50
COC1=CC(CO)=CC=C1C(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004390887	1	48	0.0	-49.83	382.63	4.39	-45.44
O=C([O-])C1=CC=C(N2CCN(C(=O)C[C@@H]3CCCC[C@H]3O)CC2)[NH+]=C1	REAL300004390888	1	50	0.0	-45.23	373.96	5.67	-39.56
CC(=O)C1=CC=C(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C=C1O	REAL300004390889	1	46	0.0	-54.92	366.68	6.34	-48.58
CCSCC1=CC=CC=C1C(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004390890	1	50	0.0	-46.02	404.58	10.15	-35.87
O=C([O-])C1=CC=C(N2CCN(C(=O)CCC3=CC=CC4=C3OCO4)CC2)[NH+]=C1	REAL300004390891	1	49	0.0	-48.79	391.44	7.90	-40.89
CC1(C)CCCC(O)(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C1	REAL300004390892	1	53	0.0	-47.79	376.29	6.25	-41.54
O=C([O-])C1=CC=C(N2CCN(C(=O)C3=NN(CCN4C=CC=N4)C=C3)CC2)[NH+]=C1	REAL300004390893	1	50	0.0	-47.07	405.50	7.66	-39.41
O=C([O-])C1=CC=C(N2CCN(C(=O)C3=CC=NN3CC(F)F)CC2)[NH+]=C1	REAL300004390894	1	43	0.0	-48.47	348.86	6.29	-42.18
O=C([O-])C1=CC=C(N2CCN(C(=O)C3=CC=C(CN4C=CN=N4)C=C3)CC2)[NH+]=C1	REAL300004390895	1	49	0.0	-53.57	397.27	7.85	-45.72
NS(=O)(=O)C1=CC(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)=CC=N1	REAL300004390896	1	44	0.0	-58.85	368.80	0.47	-58.38
O=C([O-])C1=CC=C(N2CCN(C(=O)CC3=C4CCCCC4=NN3)CC2)[NH+]=C1	REAL300004390897	1	50	0.0	-52.97	386.66	7.17	-45.80
O=C([O-])C1=CC=C(N2CCN(C(=O)C3CCCC4=NNC=C43)CC2)[NH+]=C1	REAL300004390898	1	47	0.0	-50.85	362.78	6.32	-44.53
O=C([O-])C1=CC=C(N2CCN(C(=O)C3CC[N@@H+](C4CCCCC4)C3)CC2)N=C1	REAL300004390899	0	58	0.0	-72.96	422.95	9.90	-63.06
O=C([O-])C1=CC=C(N2CCN(C(=O)C3CC[N@H+](C4CCCCC4)C3)CC2)N=C1	REAL300004390899	1	58	0.0	-74.47	423.33	9.89	-64.58
CC1=CN=CC=C1CC(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004390900	1	45	0.0	-51.12	356.03	7.13	-43.99
O=C([O-])C1=CC=C(N2CCN(C(=O)C3CCCOCC3)CC2)[NH+]=C1	REAL300004390901	1	47	0.0	-47.83	349.87	6.26	-41.57
O=C([O-])C1=CC=C(N2CCN(C(=O)CC(O)COCC3=CC=CC=C3)CC2)[NH+]=C1	REAL300004390902	1	54	0.0	-54.30	430.76	7.11	-47.19
O=C([O-])C1=CC=C(N2CCN(C(=O)CC3=CN=CC4=CC=CC=C43)CC2)[NH+]=C1	REAL300004390903	1	48	0.0	-51.90	381.89	8.80	-43.10
CN1C=NC2=CN=CC(C(=O)N3CCN(C4=CC=C(C(=O)[O-])C=[NH+]4)CC3)=C21	REAL300004390904	1	45	0.0	-48.84	358.21	6.79	-42.05
C[N@@H+]1CCCC1CCC(=O)N1CCN(C2=CC=C(C(=O)[O-])C=N2)CC1	REAL300004390905	0	51	0.0	-80.98	382.64	8.46	-72.52
C[N@H+]1CCCC1CCC(=O)N1CCN(C2=CC=C(C(=O)[O-])C=N2)CC1	REAL300004390905	1	51	0.0	-79.31	382.78	8.44	-70.87
CSC1=CC(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)=C(C)O1	REAL300004390906	1	44	0.0	-44.18	365.78	7.72	-36.46
O=C([O-])C1=CC=C(N2CCN(C(=O)C3CCCN3C3=NC=CC=N3)CC2)[NH+]=C1	REAL300004390907	1	50	0.0	-52.15	389.91	7.83	-44.32
O=C([O-])C1=CC=C(N2CCN(C(=O)[C@@H]3C[C@H]3C3=CNC=N3)CC2)[NH+]=C1	REAL300004390908	1	44	0.0	-52.60	352.69	7.37	-45.23
O=C([O-])C1=CC=C(N2CCN(C(=O)C3=CC=C(NN4C=CN=C4)C=C3)CC2)[NH+]=C1	REAL300004390909	1	49	0.0	-48.71	389.49	8.56	-40.15
NC1=NN=NN1C1=CC=CC(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)=C1	REAL300004390910	1	47	0.0	-60.12	378.68	7.28	-52.84
O=C([O-])C1=CC=C(N2CCN(C(=O)C3=C4SC=CC4=CC=N3)CC2)[NH+]=C1	REAL300004390911	1	42	0.0	-45.79	351.18	7.91	-37.88
O=C([O-])C1=CC=C(N2CCN(C(=O)C3=CN=C4COCCN34)CC2)[NH+]=C1	REAL300004390912	1	45	0.0	-47.45	350.49	5.03	-42.42
O=C([O-])C1=CC=C(N2CCN(C(=O)CC3=C4CCCCN4N=C3)CC2)[NH+]=C1	REAL300004390913	1	50	0.0	-52.44	387.72	7.84	-44.60
O=C([O-])C1=CC=C(N2CCN(C(=O)C=CC3=NC4=CC=CC=C4C=C3)CC2)[NH+]=C1	REAL300004390914	1	49	0.0	-46.81	396.56	9.52	-37.29
CC1=CN(C(C)(C)C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C=N1	REAL300004390915	1	49	0.0	-45.23	367.94	7.91	-37.32
O=C([O-])C1=CC=C(N2CCN(C(=O)C=CC3=CC=CN3)CC2)[NH+]=C1	REAL300004390916	1	42	0.0	-47.80	337.92	6.84	-40.96
O=C([O-])C1=CC=C(N2CCN(C(=O)C34CCC[NH+](CCC3)C4)CC2)N=C1	REAL300004390917	0	52	0.0	-87.38	366.87	7.70	-79.68
O=C([O-])C1=CC=C(N2CCN(C(=O)C3=CN=C4CCCCCN34)CC2)[NH+]=C1	REAL300004390918	1	50	0.0	-46.25	372.22	7.73	-38.52
C[N@@H+]1CC(O)CC1(C)C(=O)N1CCN(C2=CC=C(C(=O)[O-])C=N2)CC1	REAL300004390919	0	49	0.0	-74.78	359.59	3.82	-70.96
C[N@H+]1CC(O)CC1(C)C(=O)N1CCN(C2=CC=C(C(=O)[O-])C=N2)CC1	REAL300004390919	1	49	0.0	-72.19	357.46	3.24	-68.95
O=C([O-])C1=CC=C(N2CCN(C(=O)C3CCC4CCCC[N@@H+]43)CC2)N=C1	REAL300004390920	0	52	0.0	-73.00	378.74	8.50	-64.50
O=C([O-])C1=CC=C(N2CCN(C(=O)C3CCC4CCCC[N@H+]43)CC2)N=C1	REAL300004390920	1	52	0.0	-70.91	383.59	8.78	-62.13
O=C([O-])C1=CC=C(N2CCN(C(=O)C3=CN([C@@H]4CC[C@H]4O)N=N3)CC2)[NH+]=C1	REAL300004390921	1	47	0.0	-45.68	374.63	3.10	-42.58
COC1=CC(COCC(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)=CC=N1	REAL300004390922	1	50	0.0	-54.81	405.57	5.58	-49.23
COC1=CC=C(COCC(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C=N1	REAL300004390923	1	50	0.0	-54.59	405.49	5.54	-49.05
O=C([O-])C1=CC=C(N2CCN(C(=O)COCC3=CC(=O)NC=C3)CC2)[NH+]=C1	REAL300004390924	1	47	0.0	-65.51	381.01	5.86	-59.65
CC1CCC2=NC(C(=O)N3CCN(C4=CC=C(C(=O)[O-])C=[NH+]4)CC3)=CN2C1	REAL300004390925	1	50	0.0	-43.29	384.49	9.05	-34.24
O=C([O-])C1=CC=C(N2CCN(C(=O)C3=CC=CC=C3C3=CC=NC=C3)CC2)[NH+]=C1	REAL300004390926	1	49	0.0	-49.48	392.09	9.17	-40.31
CC(C)(C[NH+]1CCOCC1)C(=O)N1CCN(C2=CC=C(C(=O)[O-])C=N2)CC1	REAL300004390927	0	55	0.0	-73.81	391.13	6.63	-67.18
O=C([O-])C1=CC=C(N2CCN(C(=O)[C@@]3(C4=CC=CC=C4)C[C@@H](O)C3)CC2)[NH+]=C1	REAL300004390928	1	51	0.0	-45.92	388.26	6.89	-39.03
COC1=CN=CC(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)=C1C	REAL300004390929	1	46	0.0	-46.11	361.43	5.52	-40.59
O=C([O-])C1=CC=C(N2CCN(C(=O)CC3=CC=CC4=CN=CC=C43)CC2)[NH+]=C1	REAL300004390930	1	48	0.0	-51.74	381.79	8.81	-42.93
O=C([O-])C1=CC=C(N2CCN(C(=O)C3=CN4CCOCC4=N3)CC2)[NH+]=C1	REAL300004390931	1	45	0.0	-44.81	354.59	6.11	-38.70
CC1=C2C=C(C(=O)N3CCN(C4=CC=C(C(=O)[O-])C=[NH+]4)CC3)OC2=C(F)C=C1	REAL300004390932	1	46	0.0	-43.83	375.12	8.87	-34.96
O=C([O-])C1=CC=C(N2CCN(C(=O)[C@@H]3CC[C@H](C(F)(F)F)O3)CC2)[NH+]=C1	REAL300004390933	1	44	0.0	-54.94	356.04	6.98	-47.96
CC1=C(C)N2N=CC(C(=O)N3CCN(C4=CC=C(C(=O)[O-])C=[NH+]4)CC3)=C2C=C1	REAL300004390934	1	49	0.0	-48.38	386.03	8.30	-40.08
C=CC(CC)CC(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004390935	1	46	0.0	-45.60	355.50	8.04	-37.56
O=C([O-])C1=CC=C(N2CCN(C(=O)CC3CCCOC3)CC2)[NH+]=C1	REAL300004390936	1	47	0.0	-48.35	354.81	6.35	-42.00
O=C([O-])C1=CC=C(N2CCN(C(=O)CCSCC3=CC=CC=N3)CC2)[NH+]=C1	REAL300004390937	1	49	0.0	-48.44	405.09	8.80	-39.64
O=C([O-])C1=CC=C(N2CCN(C(=O)C3=CC=NC(N4C=CN=C4)=C3)CC2)[NH+]=C1	REAL300004390938	1	46	0.0	-53.39	371.79	9.10	-44.29
CNS(=O)(=O)CC(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004390939	1	41	0.0	-60.68	340.39	0.92	-59.76
CC(C)(C)NS(=O)(=O)CC(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004390940	1	50	0.0	-60.02	388.39	3.14	-56.88
O=C([O-])C1=CC=C(N2CCN(C(=O)C3=CN=C4NC=CC=C34)CC2)[NH+]=C1	REAL300004390941	1	43	0.0	-53.81	350.79	6.98	-46.83
CC[NH+](CC)CC(=O)N1CCN(C2=CC=C(C(=O)[O-])C=N2)CC1	REAL300004390942	0	47	0.0	-71.47	350.54	7.10	-64.37
O=C([O-])C1=CC=C(N2CCN(C(=O)C3=CC=C(NC4CC4)N=C3)CC2)[NH+]=C1	REAL300004390943	1	48	0.0	-45.42	378.16	6.79	-38.63
CC(C)[NH+]1CCC(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=N3)CC2)CC1	REAL300004390944	0	54	0.0	-74.10	396.62	8.75	-65.35
O=C([O-])C1=CC=C(N2CCN(C(=O)C3=CC=CC(C4=CN=CO4)=C3)CC2)[NH+]=C1	REAL300004390945	1	46	0.0	-48.28	374.18	5.83	-42.45
O=C([O-])C1=CC=C(N2CCN(C(=O)C3=CC=CC(N4C=CN=C4)=C3)CC2)[NH+]=C1	REAL300004390946	1	47	0.0	-52.48	373.46	9.72	-42.76
O=C([O-])C1=CC=C(N2CCN(C(=O)C3=CC=NC=C3C(F)(F)F)CC2)[NH+]=C1	REAL300004390947	1	42	0.0	-49.24	349.18	6.64	-42.60
O=C([O-])C1=CC=C(N2CCN(C(=O)C3=CC=C(C4=CNC=N4)C=C3)CC2)[NH+]=C1	REAL300004390948	1	47	0.0	-53.57	375.61	8.55	-45.02
CC(C(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1)N1C=NC2=CC=CC=C21	REAL300004390949	1	49	0.0	-54.75	386.15	9.22	-45.53
COC1=NC=C(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C=N1	REAL300004390950	1	42	0.0	-49.21	341.35	2.03	-47.18
CC1=CC(=O)C(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)=CN1	REAL300004390951	1	43	0.0	-63.05	349.46	5.82	-57.23
O=C([O-])C1=CC=C(N2CCN(C(=O)C3=CC=C(C4=NNC=N4)C=C3)CC2)[NH+]=C1	REAL300004390952	1	46	0.0	-51.20	372.53	8.22	-42.98
O=C([O-])C1=CC=C(N2CCN(C(=O)C3=CNN=C3C3=CC=CC=C3F)CC2)[NH+]=C1	REAL300004390953	1	47	0.0	-52.38	380.70	7.57	-44.81
O=C([O-])C1=CC=C(N2CCN(C(=O)C3=CN=CC(C(F)(F)F)=C3)CC2)[NH+]=C1	REAL300004390954	1	42	0.0	-46.05	353.30	6.62	-39.43
O=C([O-])C1=CC=C(N2CCN(C(=O)C3=CC=NC(C(F)(F)F)=C3)CC2)[NH+]=C1	REAL300004390955	1	42	0.0	-51.47	354.09	6.75	-44.72
O=C([O-])C1=CC=C(N2CCN(C(=O)C3=CC4=C(C=CS4)N3)CC2)[NH+]=C1	REAL300004390956	1	41	0.0	-48.14	339.98	6.92	-41.22
CN1N=C2C=CC=CC2=C1C(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004390957	1	46	0.0	-48.64	371.90	7.48	-41.16
O=C([O-])C1=CC=C(N2CCN(C(=O)C3=CC=CC(CN4C=CN=C4)=C3)CC2)[NH+]=C1	REAL300004390958	1	50	0.0	-52.72	402.89	10.69	-42.03
O=C([O-])C1=CC=C(N2CCN(C(=O)C3=CC(=O)NC4=CC=C(F)C=C43)CC2)[NH+]=C1	REAL300004390959	1	46	0.0	-49.36	380.64	6.65	-42.71
O=C([O-])C1=CC=C(N2CCN(C(=O)C3=C4SC=CC4=CC=C3)CC2)[NH+]=C1	REAL300004390960	1	43	0.0	-47.87	357.70	8.81	-39.06
O=C([O-])C1=CC=C(N2CCN(C(=O)C3=CC4=CC(F)=CC=C4N=C3)CC2)[NH+]=C1	REAL300004390961	1	45	0.0	-46.84	367.25	7.79	-39.05
CC1(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)CCCCO1	REAL300004390962	1	47	0.0	-42.82	345.17	6.54	-36.28
CC1=CC=C(O)C=C1C(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004390963	1	44	0.0	-46.46	349.06	5.18	-41.28
CC1=NC2=CC=CC(C(=O)N3CCN(C4=CC=C(C(=O)[O-])C=[NH+]4)CC3)=C2N1	REAL300004390964	1	46	0.0	-50.05	367.93	6.89	-43.16
O=C([O-])C1=CC=C(N2CCN(C(=O)C3=NC4=CC=NN4C=C3)CC2)[NH+]=C1	REAL300004390965	1	42	0.0	-45.83	341.89	7.17	-38.66
O=C([O-])C1=CC=C(N2CCN(C(=O)CCC3=CN=CC=N3)CC2)[NH+]=C1	REAL300004390966	1	44	0.0	-47.38	354.38	5.64	-41.74
O=C([O-])C1=CC=C(N2CCN(C(=O)CCCN3C=NC=N3)CC2)[NH+]=C1	REAL300004390967	1	45	0.0	-57.15	362.63	8.65	-48.50
O=C([O-])C1=CC=C(N2CCN(C(=O)C3=CC4=CC=NC=C4C=C3)CC2)[NH+]=C1	REAL300004390968	1	45	0.0	-49.53	358.44	7.82	-41.71
CN1CCC2=CC(C(=O)N3CCN(C4=CC=C(C(=O)[O-])C=[NH+]4)CC3)=CC=C21	REAL300004390969	1	49	0.0	-45.68	380.34	7.28	-38.40
CCC(C)OC1=CC=C(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C=C1	REAL300004390970	1	53	0.0	-45.71	408.89	9.09	-36.62
O=C([O-])C1=CC=C(N2CCN(C(=O)C(O)C3CCOCC3)CC2)[NH+]=C1	REAL300004390971	1	48	0.0	-49.00	359.44	4.10	-44.90
O=C([O-])C1=CC=C(N2CCN(C(=O)C3CCCC4CCCCC43)CC2)[NH+]=C1	REAL300004390972	1	56	0.0	-45.24	403.68	10.27	-34.97
C=CCSC1=CC=CC=C1C(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004390973	1	48	0.0	-46.55	391.92	9.79	-36.76
CS(=O)C1=CC=C(CC(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C=C1	REAL300004390974	1	48	0.0	-59.72	396.19	7.03	-52.69
CCC1=C(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)OC2=CC=CC=C21	REAL300004390975	1	49	0.0	-43.86	387.22	9.63	-34.23
C#CCC1(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)CCCCC1	REAL300004390976	1	51	0.0	-47.95	373.35	8.90	-39.05
CC(C)(C(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1)C1CCC(O)CC1	REAL300004390977	1	56	0.0	-45.68	390.54	5.72	-39.96
O=C([O-])C1=CC=C(N2CCN(C(=O)C3=COC(C4CCCCC4)=N3)CC2)[NH+]=C1	REAL300004390978	1	52	0.0	-42.18	401.30	7.27	-34.91
CC(C)(C)C1CC(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C1	REAL300004390979	1	52	0.0	-45.30	384.12	8.95	-36.35
CC(O)(CCC1=CC=CC=C1)C(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004390980	1	53	0.0	-45.18	407.46	7.41	-37.77
COC1CCCCC1C(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004390981	1	50	0.0	-46.84	366.49	7.63	-39.21
CC(C)(C)C1=NC=C(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C=N1	REAL300004390982	1	50	0.0	-46.33	390.24	7.28	-39.05
O=C([O-])C1=CC=C(N2CCN(C(=O)C3=CC=CC=C3N3C=CN=N3)CC2)[NH+]=C1	REAL300004390983	1	46	0.0	-53.48	368.70	7.49	-45.99
CCOC1=CN=C(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C=N1	REAL300004390984	1	45	0.0	-43.48	362.79	4.02	-39.46
CCN1N=C(C)C(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)=N1	REAL300004390985	1	45	0.0	-44.50	357.29	5.58	-38.92
COCC1=NC=C(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)S1	REAL300004390986	1	43	0.0	-47.23	360.05	4.52	-42.71
CC1=CC=C(CCC(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)S1	REAL300004390987	1	46	0.0	-45.57	377.52	9.15	-36.42
CC(C)(C)SCCCC(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004390988	1	52	0.0	-48.85	406.53	9.44	-39.41
COC1CCC(CC(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)CC1	REAL300004390989	1	53	0.0	-45.34	394.22	7.89	-37.45
O=C([O-])C1=CC=C(N2CCN(C(=O)C[C@H]3CCCC[C@@H]3O)CC2)[NH+]=C1	REAL300004390990	1	50	0.0	-46.07	373.69	5.44	-40.63
CS(=O)C1=CC=CC=C1CC(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004390991	1	48	0.0	-51.10	385.51	7.70	-43.40
CC1=C(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)NC=N1	REAL300004390993	1	40	0.0	-48.03	324.46	5.63	-42.40
CC1=NC(N)=NC(C)=C1C(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004390994	1	46	0.0	-47.29	368.25	5.98	-41.31
O=C([O-])C1=CC=C(N2CCN(C(=O)C3(O)CCSCC3)CC2)[NH+]=C1	REAL300004390995	1	45	0.0	-49.11	342.50	4.94	-44.17
CC(C)C1=CC(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)=CC(=O)N1	REAL300004390996	1	49	0.0	-50.01	389.53	6.50	-43.51
CC1=C(CC(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C2=CC=CC=C2O1	REAL300004390997	1	49	0.0	-52.37	392.95	9.63	-42.74
CC(C)OC1=NC=CC=C1C(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004390998	1	49	0.0	-49.36	388.11	6.34	-43.02
CC1=C(CO)C=C(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)O1	REAL300004390999	1	44	0.0	-48.09	354.13	4.05	-44.04
CC1=CC=CC2=C1OC(C(=O)N1CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC1)C2	REAL300004391000	1	48	0.0	-51.82	376.60	9.34	-42.48
NS(=O)(=O)CCCCCC(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004391001	1	50	0.0	-58.94	405.33	2.78	-56.16
CC1(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)CCC2=CC=CC=C2C1	REAL300004391002	1	53	0.0	-47.92	387.83	9.84	-38.08
O=C([O-])C1=CC=C(N2CCN(C(=O)C3=CC4=C(CCC4)N3)CC2)[NH+]=C1	REAL300004391003	1	45	0.0	-47.95	348.80	7.58	-40.37
O=C([O-])C1=CC=C(N2CCN(C(=O)C=CC3=CNC=N3)CC2)[NH+]=C1	REAL300004391004	1	41	0.0	-47.75	334.59	6.68	-41.07
CC(C)OC1=CC(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)=CC=N1	REAL300004391005	1	49	0.0	-45.34	387.80	6.00	-39.34
CC(C)C1=C(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)N=CS1	REAL300004391006	1	45	0.0	-46.21	370.21	6.54	-39.67
O=C([O-])C1=CC=C(N2CCN(C(=O)C=C3CCSCC3)CC2)[NH+]=C1	REAL300004391007	1	45	0.0	-46.20	354.02	8.23	-37.97
CC(C)N1C=C(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C=N1	REAL300004391008	1	46	0.0	-46.52	361.38	6.50	-40.02
COC1(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)CCOCC1	REAL300004391009	1	48	0.0	-43.60	352.18	4.49	-39.11
O=C([O-])C1=CC=C(N2CCN(C(=O)C3CCC4=NNC=C4C3)CC2)[NH+]=C1	REAL300004391010	1	47	0.0	-49.84	363.25	6.40	-43.44
COC1=C(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)NC(=O)NC1=O	REAL300004391011	1	44	0.0	-50.16	364.71	1.74	-48.42
CCCC1=NC(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)=CO1	REAL300004391012	1	45	0.0	-42.56	360.03	5.52	-37.04
O=C([O-])C1=CC=C(N2CCN(C(=O)C3=CC=C(C4CC4)S3)CC2)[NH+]=C1	REAL300004391013	1	44	0.0	-45.23	360.03	8.68	-36.55
CCCC1=CC(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)=CC=C1Cl	REAL300004391014	1	49	0.0	-45.53	396.55	9.99	-35.54
CC1=CC=C(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C(Cl)=C1C	REAL300004391015	1	46	0.0	-46.30	370.90	9.05	-37.25
CC(C)(CC(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1)C1CCCCC1	REAL300004391016	1	58	0.0	-44.34	406.57	10.06	-34.28
O=C([O-])C1=CC=C(N2CCN(C(=O)C3=CC=CC(C4CCC4)=C3)CC2)[NH+]=C1	REAL300004391017	1	50	0.0	-45.27	385.36	10.00	-35.27
CC1CCC(C)(C=CC(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C1(C)C	REAL300004391018	1	59	0.0	-45.07	422.66	10.33	-34.74
CN1C=NC=C1CC(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004391019	1	43	0.0	-54.45	343.76	7.53	-46.92
O=C([O-])C1=CC=C(N2CCN(C(=O)C3=C4NC=CC=C4N=C3)CC2)[NH+]=C1	REAL300004391020	1	43	0.0	-55.71	350.36	5.98	-49.73
O=C([O-])C1=CC=C(N2CCN(C(=O)COC3=CSC=C3)CC2)[NH+]=C1	REAL300004391021	1	41	0.0	-50.33	343.72	7.32	-43.01
CCCC1=NC(C)=C(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)O1	REAL300004391022	1	48	0.0	-45.24	378.66	5.42	-39.82
O=C([O-])C1=CC=C(N2CCN(C(=O)C34CC[NH+](CC3)C4)CC2)N=C1	REAL300004391023	0	46	0.0	-77.47	340.28	6.17	-71.30
CCN1C=NC(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)=C1	REAL300004391024	1	43	0.0	-44.23	343.42	8.43	-35.80
CC(OC1=CC=CC=N1)C(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004391025	1	46	0.0	-49.63	365.60	6.41	-43.22
CCC(C(=O)N1CCN(C2=CC=C(C(=O)[O-])C=N2)CC1)[NH+](C)C	REAL300004391026	0	47	0.0	-73.63	349.03	7.08	-66.55
O=C([O-])C1=CC=C(N2CCN(C(=O)CC3=CC=C4COCC4=C3)CC2)[NH+]=C1	REAL300004391027	1	48	0.0	-49.97	379.98	7.76	-42.21
O=C([O-])C1=CC=C(N2CCN(C(=O)C3(NC4=CC=CC=C4)CC3)CC2)[NH+]=C1	REAL300004391028	1	49	0.0	-46.48	383.65	8.37	-38.11
O=C([O-])C1=CC=C(N2CCN(C(=O)C3=CC=C(CO)C(F)=C3)CC2)[NH+]=C1	REAL300004391029	1	44	0.0	-47.55	356.11	4.96	-42.59
CCCCS(=O)(=O)NCC(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004391030	1	50	0.0	-56.75	404.92	3.36	-53.39
COC1=C(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C=NN1C	REAL300004391031	1	44	0.0	-49.16	356.35	4.00	-45.16
CN1N=NC2=CC=C(C(=O)N3CCN(C4=CC=C(C(=O)[O-])C=[NH+]4)CC3)C=C21	REAL300004391032	1	45	0.0	-51.68	362.74	6.01	-45.67
CC1=C(CCCC(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)SC=C1	REAL300004391033	1	49	0.0	-48.53	395.65	9.67	-38.86
O=C([O-])C1=CC=C(N2CCN(C(=O)C34CC[N@H+](C3)CCC4)CC2)N=C1	REAL300004391034	0	49	0.0	-77.88	352.85	6.90	-70.98
O=C([O-])C1=CC=C(N2CCN(C(=O)C34CC[N@@H+](C3)CCC4)CC2)N=C1	REAL300004391034	1	49	0.0	-73.44	352.92	6.93	-66.51
CNC1=CC=C(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C=C1F	REAL300004391035	1	45	0.0	-48.56	357.78	6.24	-42.32
CC(OCC1=CC=C(F)C=C1)C(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004391036	1	50	0.0	-52.36	400.19	9.35	-43.01
CC(C)C1=CC=C2OC=C(C(=O)N3CCN(C4=CC=C(C(=O)[O-])C=[NH+]4)CC3)C2=C1	REAL300004391037	1	52	0.0	-49.51	407.96	9.83	-39.68
CC1=C(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)OC(CC2CC2)=N1	REAL300004391038	1	49	0.0	-45.27	388.77	6.18	-39.09
CCOCC1=NC(C)=C(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)S1	REAL300004391039	1	49	0.0	-46.48	400.70	6.11	-40.37
C=C(C)C(CC(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1)OCC	REAL300004391040	1	50	0.0	-46.00	391.88	8.19	-37.81
CC1=NC2=CC=CC=C2C=C1C(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004391041	1	48	0.0	-48.96	379.55	8.41	-40.55
O=C([O-])C1=CC=C(N2CCN(C(=O)C3CCCN3C3=CC=CC=C3)CC2)[NH+]=C1	REAL300004391042	1	52	0.0	-46.70	388.20	7.59	-39.11
CC1=NSC(NC2CC2)=C1C(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004391043	1	48	0.0	-46.01	396.37	6.42	-39.59
CCN1N=CC2=CC(C(=O)N3CCN(C4=CC=C(C(=O)[O-])C=[NH+]4)CC3)=C(C)N=C21	REAL300004391044	1	51	0.0	-49.87	404.61	8.11	-41.76
O=C([O-])C1=CC=C(N2CCN(C(=O)C3=CNN=C3C3=CC=CC=N3)CC2)[NH+]=C1	REAL300004391045	1	46	0.0	-53.41	373.66	6.06	-47.35
O=C([O-])C1=CC=C(N2CCN(C(=O)C3=C(C4=CC=CC=C4)N=CO3)CC2)[NH+]=C1	REAL300004391046	1	46	0.0	-47.27	377.38	5.83	-41.44
O=C([O-])C1=CC=C(N2CCN(C(=O)CN3C=CC(C(F)F)=N3)CC2)[NH+]=C1	REAL300004391047	1	43	0.0	-58.27	358.81	6.67	-51.60
CC(C(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1)N1N=NN=C1C(C)(C)C	REAL300004391048	1	53	0.0	-61.91	404.81	6.54	-55.37
CN1C=CC(C=CC(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)=C1	REAL300004391049	1	45	0.0	-46.86	361.50	8.67	-38.19
O=C([O-])C1=CC=C(N2CCN(C(=O)C3=NC4=CC=CC=C4S3)CC2)[NH+]=C1	REAL300004391050	1	42	0.0	-44.09	351.62	7.77	-36.32
O=C([O-])C1=CC=C(N2CCN(C(=O)CN3C=NC4=CC=CC=C43)CC2)[NH+]=C1	REAL300004391051	1	46	0.0	-57.57	371.72	9.47	-48.10
CCC1=NC2=CC=CC=C2N1CC(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004391052	1	52	0.0	-57.54	410.24	9.81	-47.73
CC(C)C(NS(C)(=O)=O)C(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004391053	1	50	0.0	-53.15	396.27	2.84	-50.31
CC(C(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1)N1CCC2=CC=CC=C21	REAL300004391054	1	52	0.0	-46.56	387.57	7.78	-38.78
CN1N=CC(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)=C1N1C=NN=C1	REAL300004391055	1	46	0.0	-54.41	373.43	8.78	-45.63
CC1=CC=C(N2C=NN=C2)C(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)=C1	REAL300004391056	1	49	0.0	-54.83	395.39	11.26	-43.57
CC(C)(O)CCC(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004391057	1	46	0.0	-45.67	353.84	4.23	-41.44
CN(C)C1=NOC(CCC(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)=N1	REAL300004391058	1	49	0.0	-49.52	393.27	7.10	-42.42
CC(C)(C(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1)C1=CC=CC=N1	REAL300004391059	1	48	0.0	-50.89	361.02	7.73	-43.16
CCN1C=CN=C1C(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004391060	1	43	0.0	-42.97	338.70	7.61	-35.36
O=C([O-])C1=CC=C(N2CCN(C(=O)C3=CN=CS3)CC2)[NH+]=C1	REAL300004391061	1	36	0.0	-48.02	303.16	4.50	-43.52
CN1N=CC=C1[C@@H]1C[C@H]1C(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004391062	1	47	0.0	-50.25	374.92	7.42	-42.83
O=C([O-])C1=CC=C(N2CCN(C(=O)C3=CC(C4=CC=CC=C4)=CC=N3)CC2)[NH+]=C1	REAL300004391063	1	49	0.0	-45.22	388.57	9.91	-35.31
O=C([O-])C1=CC=C(N2CCN(C(=O)C3=CC4=CC=CN4C=N3)CC2)[NH+]=C1	REAL300004391064	1	43	0.0	-47.05	345.58	9.76	-37.29
O=C([O-])C1=CC=C(N2CCN(C(=O)C(O)C3=CC=CC=C3)CC2)[NH+]=C1	REAL300004391065	1	44	0.0	-47.30	346.25	6.17	-41.13
CCN(CC)C1=CC=C(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C=C1	REAL300004391066	1	54	0.0	-45.60	412.40	9.65	-35.95
CN(C)C1=CC=CC(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)=C1	REAL300004391067	1	48	0.0	-46.46	369.02	7.74	-38.72
CNC1=CC=CC=C1C(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004391068	1	45	0.0	-44.19	352.86	6.47	-37.72
O=C([O-])C1=CC=C(N2CCN(C(=O)C3=CNC(=O)C=C3)CC2)[NH+]=C1	REAL300004391069	1	40	0.0	-53.77	327.92	4.46	-49.31
O=C([O-])C1=CC=C(N2CCN(C(=O)COC3=CC=CC=C3O)CC2)[NH+]=C1	REAL300004391070	1	45	0.0	-54.32	363.68	6.06	-48.26
O=C([O-])C1=CC=C(N2CCN(C(=O)C3=CC=C4N=CSC4=C3)CC2)[NH+]=C1	REAL300004391071	1	42	0.0	-47.70	350.74	6.81	-40.89
O=C([O-])C1=CC=C(N2CCN(C(=O)CCCN3C=CC=N3)CC2)[NH+]=C1	REAL300004391072	1	46	0.0	-54.54	367.87	7.20	-47.34
CC1=C(C)SC(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)=N1	REAL300004391073	1	42	0.0	-42.40	346.13	6.74	-35.66
O=C([O-])C1=CC=C(N2CCN(C(=O)C3=CC=CC(CO)=C3)CC2)[NH+]=C1	REAL300004391074	1	44	0.0	-47.57	352.43	4.75	-42.82
CC1=NN=C2CCC(C(=O)N3CCN(C4=CC=C(C(=O)[O-])C=[NH+]4)CC3)CN12	REAL300004391075	1	49	0.0	-55.89	380.07	8.28	-47.61
CCN(CC(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1)C1=CC=CC=C1	REAL300004391076	1	51	0.0	-48.71	396.58	9.54	-39.17
O=C([O-])C1=CC=C(N2CCN(C(=O)C3(O)CCC3)CC2)[NH+]=C1	REAL300004391077	1	41	0.0	-43.30	318.37	3.47	-39.83
CC1CCC(C)[NH+]1CC(=O)N1CCN(C2=CC=C(C(=O)[O-])C=N2)CC1	REAL300004391078	0	51	0.0	-72.56	375.92	7.92	-64.64
C[NH+](C)CC1=CC=CC(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=N3)CC2)=C1	REAL300004391079	0	51	0.0	-86.29	397.40	9.22	-77.07
O=C([O-])C1=CC=C(N2CCN(C(=O)C3=CC(F)=CC4=NC=CN=C34)CC2)[NH+]=C1	REAL300004391080	1	44	0.0	-49.51	362.94	6.13	-43.38
O=C([O-])C1=CC=C(N2CCN(C(=O)C3=CC=NC(N4CCCCC4)=N3)CC2)[NH+]=C1	REAL300004391081	1	53	0.0	-42.40	406.08	9.22	-33.18
O=C([O-])C1=CC=C(N2CCN(C(=O)C3=CC4=C(CCCC4)N3)CC2)[NH+]=C1	REAL300004391082	1	48	0.0	-47.82	366.69	8.13	-39.69
O=C([O-])C1=CC=C(N2CCN(C(=O)C=CC3CCOC3)CC2)[NH+]=C1	REAL300004391083	1	45	0.0	-47.20	352.53	6.10	-41.10
COC1=C(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C(C)=NN1C	REAL300004391084	1	47	0.0	-46.72	381.56	4.80	-41.92
CC1=CC=C(N2CCCC2)C(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)=C1	REAL300004391085	1	55	0.0	-45.88	413.24	8.56	-37.32
CC1=CC=C(N2C=CN=C2)C(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)=C1	REAL300004391086	1	50	0.0	-51.45	399.10	10.65	-40.80
O=C([O-])C1=CC=C(N2CCN(C(=O)C3=CSC4=CN=CN43)CC2)[NH+]=C1	REAL300004391087	1	40	0.0	-49.45	340.07	7.81	-41.64
O=C([O-])C1=CC=C(N2CCN(C(=O)COC3CCOCC3)CC2)[NH+]=C1	REAL300004391088	1	48	0.0	-51.58	371.63	6.07	-45.51
NC1=C(F)C=C(Cl)C=C1C(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004391089	1	42	0.0	-44.30	355.14	6.13	-38.17
CC(OCCC1=CC=CC=C1)C(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004391090	1	53	0.0	-49.74	415.28	10.05	-39.69
O=C([O-])C1=CC=C(N2CCN(C(=O)C3=CN=CN=C3C3CC3)CC2)[NH+]=C1	REAL300004391091	1	45	0.0	-46.28	358.15	7.70	-38.58
CC1=NC=C(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C(C2CC2)=N1	REAL300004391092	1	48	0.0	-46.03	381.40	7.70	-38.33
CN1C=NC=C1CCC(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004391093	1	46	0.0	-50.00	365.95	8.38	-41.62
CC(C)CC1(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)CCCC1	REAL300004391094	1	55	0.0	-44.65	384.87	9.22	-35.43
CC1(C=CC(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)CCOCC1	REAL300004391095	1	51	0.0	-47.43	380.51	7.09	-40.34
CS(=O)(=O)C1(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)CC1	REAL300004391096	1	43	0.0	-45.42	349.12	3.87	-41.55
CN1C=C(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C(C(C)(C)C)=N1	REAL300004391097	1	52	0.0	-48.40	397.52	7.56	-40.84
CC(C)C(C(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1)C1=CC=CN=C1	REAL300004391098	1	51	0.0	-50.75	393.70	8.18	-42.57
O=C([O-])C1=CC=C(N2CCN(C(=O)C=CC3=NC=CN3)CC2)[NH+]=C1	REAL300004391099	1	41	0.0	-47.00	335.18	5.84	-41.16
O=C([O-])C1=CC=C(N2CCN(C(=O)CN3C=NC(C4=CC=CC=C4)=N3)CC2)[NH+]=C1	REAL300004391100	1	49	0.0	-60.10	400.08	10.13	-49.97
O=C([O-])C1=CC=C(N2CCN(C(=O)C3=CC(N4CCOCC4)=NC=N3)CC2)[NH+]=C1	REAL300004391101	1	51	0.0	-44.57	395.69	6.32	-38.25
COCC(C)C(C)C(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004391103	1	49	0.0	-47.67	371.64	6.23	-41.44
CCC(C(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1)C1CCC(C)CC1	REAL300004391104	1	58	0.0	-45.92	409.28	10.18	-35.74
O=C([O-])C1=CC=C(N2CCN(C(=O)C3=C(C(F)(F)F)C=NN3)CC2)[NH+]=C1	REAL300004391105	1	40	0.0	-46.47	340.85	4.90	-41.57
O=C([O-])C1=CC=C(N2CCN(C(=O)C3=CC(=O)NC(C4CC4)=C3)CC2)[NH+]=C1	REAL300004391106	1	47	0.0	-50.17	378.24	6.74	-43.43
CC(=O)C1=CN(CC(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)N=N1	REAL300004391107	1	44	0.0	-58.65	364.92	4.87	-53.78
O=C([O-])C1=CC=C(N2CCN(C(=O)CC3(C(F)(F)F)CC3)CC2)[NH+]=C1	REAL300004391108	1	43	0.0	-48.37	348.58	8.01	-40.36
O=C([O-])C1=CC=C(N2CCN(C(=O)C3=CC=NC4=CC=NN43)CC2)[NH+]=C1	REAL300004391109	1	42	0.0	-53.94	345.42	6.33	-47.61
O=C([O-])C1=CC=C(N2CCN(C(=O)CC3CC4CCC3O4)CC2)[NH+]=C1	REAL300004391110	1	48	0.0	-45.42	362.37	6.66	-38.76
CCC1=C(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C=CN1	REAL300004391111	1	44	0.0	-45.10	344.27	6.67	-38.43
CC1=CC2=C(C)C=CN=C2C(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)=C1	REAL300004391112	1	51	0.0	-50.12	400.90	9.22	-40.90
O=C([O-])C1=CC=C(N2CCN(C(=O)C3=CN(C4=CC=CN=C4)N=C3)CC2)[NH+]=C1	REAL300004391113	1	46	0.0	-49.30	372.13	6.74	-42.56
C[NH+](C)C1(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=N3)CC2)CCC1	REAL300004391114	0	48	0.0	-74.65	343.22	7.03	-67.62
CC(O)C1=CN(CC(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)N=N1	REAL300004391115	1	46	0.0	-60.20	371.38	2.53	-57.67
O=C([O-])C1=CC=C(N2CCN(C(=O)C3=NC(C4=CC=CC=C4)=CS3)CC2)[NH+]=C1	REAL300004391116	1	46	0.0	-50.99	382.88	8.11	-42.88
CC1=C(C(C)C)N=C(CC(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)S1	REAL300004391117	1	51	0.0	-49.27	412.73	8.24	-41.03
O=C([O-])C1=CC=C(N2CCN(C(=O)CCCC3=NC=CS3)CC2)[NH+]=C1	REAL300004391118	1	45	0.0	-50.43	371.69	7.16	-43.27
O=C([O-])C1=CC=C(N2CCN(C(=O)C3CC4=CC=CC=C4C3)CC2)[NH+]=C1	REAL300004391119	1	47	0.0	-47.59	362.70	9.34	-38.25
O=C([O-])C1=CC=C(N2CCN(C(=O)CCCC(O)C3=CC=CC=C3)CC2)[NH+]=C1	REAL300004391120	1	53	0.0	-49.42	415.66	7.66	-41.76
CC(C(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1)C1=CC=NC=C1	REAL300004391121	1	45	0.0	-49.27	355.82	7.12	-42.15
CCC(CO)C(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004391122	1	43	0.0	-49.79	329.67	3.29	-46.50
CCCOC1=CC=NC(CC(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)=N1	REAL300004391123	1	51	0.0	-50.86	409.67	5.70	-45.16
CC(=CC(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1)CN1CCOCC1	REAL300004391124	1	53	0.0	-45.73	400.54	5.19	-40.54
CC(C)(C(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1)C1=NC=CS1	REAL300004391125	1	45	0.0	-48.16	351.32	6.09	-42.07
CC1=CC=C(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C2=NC=CC=C12	REAL300004391126	1	48	0.0	-51.00	377.77	8.57	-42.43
O=C([O-])C1=CC=C(N2CCN(C(=O)C3=C4C=COC4=C(F)C=C3)CC2)[NH+]=C1	REAL300004391127	1	43	0.0	-50.04	353.55	7.82	-42.22
C=CC1(CC(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)CCCCC1	REAL300004391128	1	53	0.0	-44.43	380.37	9.20	-35.23
O=C([O-])C1=CC=C(N2CCN(C(=O)C3=C4C=COC4=C(Cl)C=C3)CC2)[NH+]=C1	REAL300004391129	1	43	0.0	-49.08	363.86	8.26	-40.82
CCCCNC1=CC=CC=C1C(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004391130	1	54	0.0	-43.69	417.34	8.82	-34.87
CC1=CC=CC=C1NCCC(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004391131	1	51	0.0	-48.89	396.85	8.19	-40.70
O=C([O-])C1=CC=C(N2CCN(C(=O)C3CC4CCCC(C3)C4=O)CC2)[NH+]=C1	REAL300004391132	1	52	0.0	-45.93	380.42	8.28	-37.65
O=C([O-])C1=CC=C(N2CCN(C(=O)C=CC3=CC=C(O)C=C3)CC2)[NH+]=C1	REAL300004391133	1	45	0.0	-48.63	363.82	6.11	-42.52
O=C([O-])C1=CC=C(N2CCN(C(=O)C3=CC=C(CO)C=C3)CC2)[NH+]=C1	REAL300004391135	1	44	0.0	-46.92	352.43	4.76	-42.16
O=C([O-])C1=CC=C(N2CCN(C(=O)CN3C=NC=N3)CC2)[NH+]=C1	REAL300004391136	1	39	0.0	-57.81	318.96	7.25	-50.56
C#CC[NH+]1CCC(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=N3)CC2)CC1	REAL300004391137	0	50	0.0	-77.36	387.49	8.77	-68.59
COCCOC1=NC=CC=C1C(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004391138	1	50	0.0	-51.72	401.75	4.74	-46.98
CCC[N@@H+]1CCCCC1C(=O)N1CCN(C2=CC=C(C(=O)[O-])C=N2)CC1	REAL300004391139	0	54	0.0	-72.33	398.90	9.00	-63.33
CCC[N@H+]1CCCCC1C(=O)N1CCN(C2=CC=C(C(=O)[O-])C=N2)CC1	REAL300004391139	1	54	0.0	-75.89	390.94	8.68	-67.21
C[NH+](C)CC1=CC=CC=C1C(=O)N1CCN(C2=CC=C(C(=O)[O-])C=N2)CC1	REAL300004391140	0	51	0.0	-66.20	394.66	9.25	-56.95
O=C([O-])C1=CC=C(N2CCN(C(=O)C3=CC=C(OCC4CC4)N=C3)CC2)[NH+]=C1	REAL300004391141	1	50	0.0	-45.93	398.19	6.51	-39.42
CC(C)[N@H+](C)CC(=O)N1CCN(C2=CC=C(C(=O)[O-])C=N2)CC1	REAL300004391143	0	47	0.0	-74.11	353.47	7.25	-66.86
CC(C)[N@@H+](C)CC(=O)N1CCN(C2=CC=C(C(=O)[O-])C=N2)CC1	REAL300004391143	1	47	0.0	-74.50	353.47	7.25	-67.25
CC(C)C(C(=O)N1CCN(C2=CC=C(C(=O)[O-])C=N2)CC1)[NH+]1CCCCC1	REAL300004391144	0	57	0.0	-70.70	403.23	9.45	-61.25
CCC1=NOC2=NC=C(C(=O)N3CCN(C4=CC=C(C(=O)[O-])C=[NH+]4)CC3)C=C12	REAL300004391146	1	47	0.0	-49.67	377.40	5.44	-44.23
CN1C=C(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C(C2=CC=CN=C2)=N1	REAL300004391147	1	49	0.0	-53.81	394.98	6.86	-46.95
CC(C)C1=NC(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)=CN1	REAL300004391148	1	46	0.0	-43.11	361.71	6.88	-36.23
CC(C)C(CC1CCCCC1)C(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004391149	1	61	0.0	-44.47	432.22	10.77	-33.70
CC(C)NC1=NC=CC=C1C(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004391150	1	50	0.0	-45.39	391.78	7.49	-37.90
CC1=NC(CCC(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)=CS1	REAL300004391151	1	45	0.0	-45.63	371.66	7.00	-38.63
CC(C)C1=NC=CN1CCC(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004391152	1	52	0.0	-49.29	407.66	8.86	-40.43
O=C([O-])C1=CC=C(N2CCN(C(=O)C3CCSC3)CC2)[NH+]=C1	REAL300004391153	1	41	0.0	-48.47	323.45	6.82	-41.65
COCC(C)(O)C(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004391154	1	44	0.0	-44.07	341.62	2.45	-41.62
O=C([O-])C1=CC=C(N2CCN(C(=O)CC3(O)CCCCC3)CC2)[NH+]=C1	REAL300004391155	1	50	0.0	-48.33	370.78	6.66	-41.67
CC1(CCCC(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)NC(=O)NC1=O	REAL300004391156	1	51	0.0	-54.99	399.53	2.80	-52.19
CC(C)C1=CC=C(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C=N1	REAL300004391157	1	48	0.0	-45.16	372.69	7.33	-37.83
O=C([O-])C1=CC=C(N2CCN(C(=O)C3CCC[N@@H+]3C3CCCC3)CC2)N=C1	REAL300004391158	0	55	0.0	-72.32	402.67	9.37	-62.95
O=C([O-])C1=CC=C(N2CCN(C(=O)C3CCC[N@H+]3C3CCCC3)CC2)N=C1	REAL300004391158	1	55	0.0	-69.04	389.09	9.33	-59.71
O=C([O-])C1=CC=C(N2CCN(C(=O)C3CCN4C=NC=C4C3)CC2)[NH+]=C1	REAL300004391159	1	47	0.0	-50.68	363.89	8.54	-42.14
CC[N@H+](CC(=O)N1CCN(C2=CC=C(C(=O)[O-])C=N2)CC1)C1CC1	REAL300004391160	0	48	0.0	-72.91	368.10	8.11	-64.80
CC[N@@H+](CC(=O)N1CCN(C2=CC=C(C(=O)[O-])C=N2)CC1)C1CC1	REAL300004391160	1	48	0.0	-73.68	365.41	8.01	-65.67
O=C([O-])C1=CC=C(N2CCN(C(=O)COC3=CC=C(Cl)C(F)=C3)CC2)[NH+]=C1	REAL300004391161	1	44	0.0	-54.99	375.48	8.92	-46.07
O=C([O-])C1=CC=C(N2CCN(C(=O)C3=CC=C(CC4=NN=CN4)C=C3)CC2)[NH+]=C1	REAL300004391162	1	49	0.0	-54.51	396.43	9.28	-45.23
NS(=O)(=O)C1=CC(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)=CO1	REAL300004391163	1	42	0.0	-51.96	357.03	0.49	-51.47
CNS(=O)(=O)C1=CC(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)=CO1	REAL300004391164	1	45	0.0	-50.73	379.45	1.70	-49.03
CN1C=CC(CC(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)=N1	REAL300004391165	1	43	0.0	-52.81	346.02	6.20	-46.61
CC(O)C1=NC=C(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)S1	REAL300004391166	1	43	0.0	-46.18	358.27	2.94	-43.24
COCC1=NN(C)C=C1C(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004391167	1	47	0.0	-53.42	376.69	4.80	-48.62
CCC1=NN=C(C)C=C1C(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004391168	1	47	0.0	-49.82	368.90	6.48	-43.34
O=C([O-])C1=CC=C(N2CCN(C(=O)C3=CN=NC(C4=CC=CC=C4)=C3)CC2)[NH+]=C1	REAL300004391169	1	48	0.0	-51.52	386.40	8.16	-43.36
O=C([O-])C1=CC=C(N2CCN(C(=O)C3CCN(C4=CC=CC=C4F)C3)CC2)[NH+]=C1	REAL300004391170	1	52	0.0	-52.57	400.38	8.06	-44.51
CN1C=NC2=CC=CC(C(=O)N3CCN(C4=CC=C(C(=O)[O-])C=[NH+]4)CC3)=C21	REAL300004391171	1	46	0.0	-50.64	362.73	8.60	-42.04
O=C([O-])C1=CC=C(N2CCN(C(=O)C3=C4OC=CC4=CC(F)=C3)CC2)[NH+]=C1	REAL300004391172	1	43	0.0	-48.04	354.01	7.86	-40.18
CC1=C2C=C(C(=O)N3CCN(C4=CC=C(C(=O)[O-])C=[NH+]4)CC3)OC2=CC=C1	REAL300004391173	1	46	0.0	-44.51	368.71	8.83	-35.68
O=C([O-])C1=CC=C(N2CCN(C(=O)CCC3NC(=O)NC3=O)CC2)[NH+]=C1	REAL300004391174	1	45	0.0	-57.32	363.96	1.64	-55.68
CN(C)C1=CC=C(C=CC(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C=C1	REAL300004391175	1	52	0.0	-47.17	405.04	9.36	-37.81
CC1=CC(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)=C(C)N1C	REAL300004391176	1	47	0.0	-45.41	363.48	8.08	-37.33
O=C([O-])C1=CC=C(N2CCN(C(=O)C3CSCCS3)CC2)[NH+]=C1	REAL300004391177	1	42	0.0	-45.07	346.46	7.47	-37.60
CC1=NNC(C)=C1CCC(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004391178	1	49	0.0	-48.90	385.86	6.77	-42.13
O=C([O-])C1=CC=C(N2CCN(C(=O)C3=CN=CN3C3=CC=C(F)C=C3)CC2)[NH+]=C1	REAL300004391179	1	47	0.0	-47.83	382.64	9.84	-37.99
O=C([O-])C1=CC=C(N2CCN(C(=O)C3=CC(N4CCOCC4)=CC=N3)CC2)[NH+]=C1	REAL300004391180	1	52	0.0	-45.22	398.28	5.32	-39.90
CC1=NNC(C)=C1CC(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004391181	1	46	0.0	-52.29	364.32	5.98	-46.31
COC1=NC(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)=CC2=CC=CC=C21	REAL300004391182	1	49	0.0	-44.04	388.58	7.69	-36.35
CN1C=C(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C(C2=CC=NC=C2)=N1	REAL300004391183	1	49	0.0	-53.34	394.92	6.89	-46.45
CC(C(=O)N1CCN(C2=CC=C(C(=O)[O-])C=N2)CC1)[NH+]1CCCCCC1	REAL300004391184	0	54	0.0	-71.59	388.03	8.44	-63.15
CCN1C=CC(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)=N1	REAL300004391185	1	43	0.0	-45.27	343.09	6.65	-38.62
CCC(CC)N1C=CC(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)=N1	REAL300004391186	1	52	0.0	-43.90	398.90	8.52	-35.38
C[N@@H+]1CCC[C@H]1C(=O)N1CCN(C2=CC=C(C(=O)[O-])C=N2)CC1	REAL300004391187	0	45	0.0	-73.61	339.19	6.80	-66.81
C[N@H+]1CCC[C@H]1C(=O)N1CCN(C2=CC=C(C(=O)[O-])C=N2)CC1	REAL300004391187	1	45	0.0	-76.00	337.43	6.55	-69.45
O=C([O-])C1=CC=C(N2CCN(C(=O)C3CCC(=O)C4=CC=CC=C43)CC2)[NH+]=C1	REAL300004391188	1	49	0.0	-53.78	382.11	8.96	-44.82
CC1=NC=C(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C(N)=N1	REAL300004391189	1	43	0.0	-45.97	344.79	4.34	-41.63
O=C([O-])C1=CC=C(N2CCN(C(=O)CCCC3=CC=C(O)C(F)=C3)CC2)[NH+]=C1	REAL300004391190	1	50	0.0	-52.56	404.12	7.25	-45.31
COC1=CN=CC(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)=N1	REAL300004391191	1	42	0.0	-43.93	338.94	3.52	-40.41
CCC1=CC=NC(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)=C1	REAL300004391192	1	45	0.0	-43.56	356.93	7.89	-35.67
COC(=CC1=CC=CC=C1)C(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004391193	1	48	0.0	-44.64	377.92	8.76	-35.88
O=C([O-])C1=CC=C(N2CCN(C(=O)C3=CC=CC4=NNN=C43)CC2)[NH+]=C1	REAL300004391194	1	42	0.0	-53.62	340.70	4.75	-48.87
O=C([O-])C1=CC=C(N2CCN(C(=O)C3=CC=CC4=C3CCCC4)CC2)[NH+]=C1	REAL300004391195	1	50	0.0	-44.68	380.50	9.88	-34.80
CC1(C)CC(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C1	REAL300004391196	1	46	0.0	-45.59	349.97	7.77	-37.82
CC1(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)CC=CCC1	REAL300004391197	1	47	0.0	-45.72	341.61	7.66	-38.06
CCN1N=CC=C1C(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004391198	1	43	0.0	-46.95	337.80	6.00	-40.95
CC1=C(C=CC(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C=NN1C	REAL300004391199	1	47	0.0	-48.64	374.61	7.21	-41.43
CCC(C)(C)CC(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004391200	1	48	0.0	-44.32	351.38	7.81	-36.51
CC1=CC=NC2=CC=C(C(=O)N3CCN(C4=CC=C(C(=O)[O-])C=[NH+]4)CC3)C=C12	REAL300004391201	1	48	0.0	-47.90	376.51	8.26	-39.64
O=C([O-])C1=CC=C(N2CCN(C(=O)C3=CC=CN4N=NN=C34)CC2)[NH+]=C1	REAL300004391202	1	41	0.0	-60.31	340.34	5.75	-54.56
CC(C)N1N=CC=C1C(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004391203	1	46	0.0	-46.91	358.64	6.74	-40.17
CC1=NNC(CC(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)=C1	REAL300004391204	1	43	0.0	-53.08	345.81	5.35	-47.73
CN1C=C(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C(C2CC2)=N1	REAL300004391205	1	47	0.0	-49.82	375.23	7.59	-42.23
CC1=C(CCC(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C=NN1C	REAL300004391206	1	49	0.0	-49.46	385.98	7.46	-42.00
COC1=NOC(CCC(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)=C1	REAL300004391207	1	46	0.0	-48.81	373.34	4.84	-43.97
COC1=CC=CC2=C(C(=O)N3CCN(C4=CC=C(C(=O)[O-])C=[NH+]4)CC3)NN=C21	REAL300004391208	1	47	0.0	-49.42	379.43	5.55	-43.87
CC1=CC=C(CC(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C=C1O	REAL300004391209	1	47	0.0	-50.36	375.11	6.36	-44.00
CC=C(CC)C(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004391210	1	43	0.0	-43.81	324.75	7.01	-36.80
CN1C=NC=C1C=CC(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004391211	1	44	0.0	-49.16	353.76	8.06	-41.10
O=C([O-])C1=CC=C(N2CCN(C(=O)C=CC3=CN=CS3)CC2)[NH+]=C1	REAL300004391212	1	40	0.0	-47.50	338.08	6.20	-41.30
O=C([O-])C1=CC=C(N2CCN(C(=O)C3=CNC4=NC=NC4=C3)CC2)[NH+]=C1	REAL300004391213	1	42	0.0	-60.81	343.79	6.39	-54.42
O=C([O-])C1=CC=C(N2CCN(C(=O)C3=NC4=NC=CN=C4C=C3)CC2)[NH+]=C1	REAL300004391214	1	43	0.0	-45.81	349.73	5.79	-40.02
CC1=C(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)SC(CC2CC2)=N1	REAL300004391215	1	49	0.0	-45.70	398.26	8.42	-37.28
CC1OCCC1C(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004391216	1	44	0.0	-48.69	335.12	5.54	-43.15
CC1(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)CCOC1	REAL300004391217	1	44	0.0	-46.03	328.81	5.03	-41.00
O=C([O-])C1=CC=C(N2CCN(C(=O)CC3CCN(CC(F)F)CC3)CC2)[NH+]=C1	REAL300004391218	1	54	0.0	-47.28	409.15	7.38	-39.90
O=C([O-])C1=CC=C(N2CCN(C(=O)C3=CC(C4=CC=CC=N4)=NO3)CC2)[NH+]=C1	REAL300004391219	1	45	0.0	-47.41	371.33	6.79	-40.62
CCNC1=NC=C(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)S1	REAL300004391220	1	44	0.0	-47.09	362.41	5.56	-41.53
COC1=C(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C2=CC=CC=C2N=C1	REAL300004391221	1	49	0.0	-47.43	392.80	7.37	-40.06
O=C([O-])C1=CC=C(N2CCN(C(=O)C3=NOC(CO)=C3)CC2)[NH+]=C1	REAL300004391222	1	40	0.0	-45.60	328.53	2.77	-42.83
O=C([O-])C1=CC=C(N2CCN(C(=O)C3(C4CCCCC4)CCCCC3)CC2)[NH+]=C1	REAL300004391223	1	62	0.0	-45.77	411.96	10.59	-35.18
O=C([O-])C1=CC=C(N2CCN(C(=O)CC3=CNC4=CC=CC(Cl)=C34)CC2)[NH+]=C1	REAL300004391224	1	47	0.0	-48.97	388.55	8.88	-40.09
CC1=CC(C)=NC(=O)N1CC(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004391225	1	48	0.0	-62.28	382.78	5.94	-56.34
CCCC1CC(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)CCO1	REAL300004391226	1	53	0.0	-46.39	390.41	7.58	-38.81
CC1=CC=C(OCCCC(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C(C)=C1	REAL300004391227	1	56	0.0	-50.27	436.82	10.25	-40.02
CC1=NNC(C)=C1C(C)CC(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004391228	1	52	0.0	-48.25	392.76	7.03	-41.22
O=C([O-])C1=CC=C(N2CCN(C(=O)C3=CC=NC(N4CCCC4)=N3)CC2)[NH+]=C1	REAL300004391229	1	50	0.0	-42.63	388.02	8.19	-34.44
C[C@H](OC1=CC=C(Cl)C=C1)C(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004391230	1	47	0.0	-51.13	383.55	9.23	-41.90
CC1=CN(C2=CC=CC=C2)N=C1C(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004391231	1	50	0.0	-44.19	395.85	9.83	-34.36
CC(C)(O)C(OC1=CC=CC=C1)C(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004391232	1	54	0.0	-48.27	401.53	7.49	-40.78
O=C([O-])C1=CC=C(N2CCN(C(=O)C3=CC=C4C(=C3)CCCCC4=O)CC2)[NH+]=C1	REAL300004391233	1	52	0.0	-49.26	402.65	9.59	-39.67
O=C([O-])C1=CC=C(N2CCN(C(=O)C3CCC4=NC=CN4C3)CC2)[NH+]=C1	REAL300004391234	1	47	0.0	-51.42	364.00	7.77	-43.65
O=C([O-])C1=CC=C(N2CCN(C(=O)C3=CC(CC4=CC=CC=C4)=NN3)CC2)[NH+]=C1	REAL300004391235	1	50	0.0	-47.84	401.20	8.60	-39.24
O=C([O-])C1=CC=C(N2CCN(C(=O)CC(C3=CC=C(O)C=C3)C3CC3)CC2)[NH+]=C1	REAL300004391236	1	54	0.0	-48.57	420.70	8.25	-40.32
O=C([O-])C1=CC=C(N2CCN(C(=O)C3CCN4C=CN=C4C3)CC2)[NH+]=C1	REAL300004391237	1	47	0.0	-50.29	364.01	7.79	-42.50
O=C([O-])C1=CC=C(N2CCN(C(=O)C3CCC4=CN=CN4C3)CC2)[NH+]=C1	REAL300004391238	1	47	0.0	-51.26	363.86	8.50	-42.76
NS(=O)(=O)CCCCCCC(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004391239	1	53	0.0	-56.32	426.68	3.58	-52.74
O=C([O-])C1=CC=C(N2CCN(C(=O)C3=CC=C(OCC(F)F)N=C3)CC2)[NH+]=C1	REAL300004391240	1	46	0.0	-50.18	380.65	5.41	-44.77
CC1(C)CCC(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)O1	REAL300004391241	1	47	0.0	-50.08	357.93	7.41	-42.67
O=C([O-])C1=CC=C(N2CCN(C(=O)C3=CN=C(OCC(F)F)C=N3)CC2)[NH+]=C1	REAL300004391242	1	45	0.0	-46.11	375.81	4.35	-41.76
O=C([O-])C1=CC=C(N2CCN(C(=O)C3(N4CCOCC4)CC3)CC2)[NH+]=C1	REAL300004391243	1	50	0.0	-47.48	374.04	4.05	-43.43
CC(C)(O)C1CCC(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)CC1	REAL300004391244	1	56	0.0	-44.97	397.59	6.23	-38.74
O=C([O-])C1=CC=C(N2CCN(C(=O)CC3CS(=O)(=O)C3)CC2)[NH+]=C1	REAL300004391245	1	43	0.0	-56.71	350.78	3.41	-53.30
CC(C)N1C=CC(CC(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)=N1	REAL300004391246	1	49	0.0	-52.18	386.23	7.60	-44.58
O=C([O-])C1=CC=C(N2CCN(C(=O)CCC3=NC4=CC=CC=C4C=C3)CC2)[NH+]=C1	REAL300004391247	1	51	0.0	-47.10	405.85	9.61	-37.49
CC1=C(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C2=C(N=CNC2=O)O1	REAL300004391248	1	45	0.0	-54.73	372.85	4.31	-50.42
O=C([O-])C1=CC=C(N2CCN(C(=O)CCC3=CC=CN=C3)CC2)[NH+]=C1	REAL300004391249	1	45	0.0	-47.85	360.21	7.46	-40.39
O=C([O-])C1=CC=C(N2CCN(C(=O)C3=CC=CN=C3N3CCCC3)CC2)[NH+]=C1	REAL300004391250	1	51	0.0	-48.76	390.41	7.79	-40.97
O=C([O-])C1=CC=C(N2CCN(C(=O)CCC3=NC4=CC=CC=C4N3)CC2)[NH+]=C1	REAL300004391251	1	49	0.0	-48.37	391.65	7.96	-40.41
O=C([O-])C1=CC=C(N2CCN(C(=O)C3=CC4=CC=C(F)C=C4S3)CC2)[NH+]=C1	REAL300004391252	1	43	0.0	-45.46	361.89	8.82	-36.64
O=C([O-])C1=CC=C(N2CCN(C(=O)C3=CC(N4CCCC4)=CC=N3)CC2)[NH+]=C1	REAL300004391253	1	51	0.0	-44.35	391.80	6.97	-37.38
O=C([O-])C1=CC=C(N2CCN(C(=O)C3=CC=NC4=CC=CC=C43)CC2)[NH+]=C1	REAL300004391254	1	45	0.0	-48.39	359.43	7.82	-40.57
CC1=NC2=CC=CC=C2C(C)=C1C(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004391255	1	51	0.0	-47.95	400.59	8.88	-39.07
CN(C)C1=CC=C(CCC(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C=C1	REAL300004391256	1	54	0.0	-46.54	417.89	9.67	-36.87
CC(C)(C)[NH2+]CC(=O)N1CCN(C2=CC=C(C(=O)[O-])C=N2)CC1	REAL300004391257	0	47	0.0	-75.83	358.01	5.78	-70.05
O=C([O-])C1=CC=C(N2CCN(C(=O)C3=CSC(C4=CC=CC=N4)=N3)CC2)[NH+]=C1	REAL300004391258	1	45	0.0	-43.89	379.18	7.19	-36.70
CC[NH+](CC)CC1=CC=C(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=N3)CC2)O1	REAL300004391259	0	54	0.0	-76.31	416.35	9.27	-67.04
O=C([O-])C1=CC=C(N2CCN(C(=O)CCCC[NH+]3CCCC3)CC2)N=C1	REAL300004391260	0	54	0.0	-77.52	410.38	9.42	-68.10
CN(CC(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1)C1=CC=CC=C1	REAL300004391261	1	48	0.0	-49.39	374.52	8.61	-40.78
CN(C)C1=CC=NC(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)=C1	REAL300004391263	1	47	0.0	-44.26	366.85	6.91	-37.35
CCCCN(C)C1=CC=C(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C=C1	REAL300004391264	1	57	0.0	-45.66	433.59	10.25	-35.41
CCCN(CC)C1=CC=C(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C=N1	REAL300004391265	1	56	0.0	-45.25	431.17	9.74	-35.51
CC(=CC(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1)C1=CC=CC(Cl)=C1	REAL300004391266	1	47	0.0	-44.81	389.49	10.23	-34.58
CN1CCOCC1C(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004391267	1	46	0.0	-46.01	349.25	3.10	-42.91
CN1C=CC(CCC(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)=N1	REAL300004391268	1	46	0.0	-47.73	368.19	6.93	-40.80
O=C([O-])C1=CC=C(N2CCN(C(=O)C3=CC4=C(C=CO4)N3)CC2)[NH+]=C1	REAL300004391269	1	41	0.0	-49.39	330.28	5.95	-43.44
CC1=CC2=C(C(=O)N3CCN(C4=CC=C(C(=O)[O-])C=[NH+]4)CC3)C=NN2C=C1	REAL300004391270	1	46	0.0	-48.68	368.54	7.82	-40.86
O=C([O-])C1=CC=C(N2CCN(C(=O)C3=C(C4CC4)N=NS3)CC2)[NH+]=C1	REAL300004391271	1	42	0.0	-47.46	351.42	6.24	-41.22
CC(C)[C@@H](C(=O)N1CCN(C2=CC=C(C(=O)[O-])C=N2)CC1)[NH+](C)C	REAL300004391272	0	50	0.0	-75.86	358.00	7.50	-68.36
O=C([O-])C1=CC=C(N2CCN(C(=O)C3=CNC4=NC=CC4=C3)CC2)[NH+]=C1	REAL300004391273	1	43	0.0	-56.09	350.06	6.95	-49.14
O=C([O-])C1=CC=C(N2CCN(C(=O)C3=CN=C4NC=CC4=C3)CC2)[NH+]=C1	REAL300004391273	1	43	0.0	-49.17	345.87	6.69	-42.48
O=C([O-])C1=CC=C(N2CCN(C(=O)CC3=CN=CS3)CC2)[NH+]=C1	REAL300004391274	1	39	0.0	-50.30	328.73	5.70	-44.60
O=C([O-])C1=CC=C(N2CCN(C(=O)C3=CC=C(C4=NNC=C4)S3)CC2)[NH+]=C1	REAL300004391275	1	44	0.0	-50.19	370.30	6.60	-43.59
O=C([O-])C1=CC=C(N2CCN(C(=O)C3=CC(=O)NN=C3)CC2)[NH+]=C1	REAL300004391276	1	39	0.0	-49.90	323.38	3.12	-46.78
O=C([O-])C1=CC=C(N2CCN(C(=O)C3=CC=NN3CC(F)(F)F)CC2)[NH+]=C1	REAL300004391277	1	43	0.0	-49.61	354.81	6.47	-43.14
CC(C)CC(C(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1)N1C=CN=C1	REAL300004391278	1	52	0.0	-45.62	398.26	9.95	-35.67
CC1=COC(C)=C1C(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004391279	1	43	0.0	-46.15	348.41	7.11	-39.04
CCC1=NN(C)C=C1C(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004391280	1	46	0.0	-49.92	363.69	6.49	-43.43
C=CC(C)(O)C(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004391281	1	41	0.0	-43.87	319.37	3.68	-40.19
O=C([O-])C1=CC=C(N2CCN(C(=O)C3=NN4CCCCC4=C3)CC2)[NH+]=C1	REAL300004391282	1	47	0.0	-44.89	363.55	7.42	-37.47
O=C([O-])C1=CC=C(N2CCN(C(=O)C3=C(N4C=CN=N4)C=CS3)CC2)[NH+]=C1	REAL300004391283	1	43	0.0	-52.55	365.45	6.59	-45.96
CCC(C)(C)C1=CC=C(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C=C1	REAL300004391284	1	55	0.0	-44.98	409.95	10.21	-34.77
CC(=O)C1=CC=C(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)N1	REAL300004391285	1	43	0.0	-47.10	347.43	6.06	-41.04
COC1=CC=C(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C(C)=C1OC	REAL300004391286	1	51	0.0	-48.76	399.62	7.49	-41.27
COCCN1N=CC=C1C(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004391287	1	47	0.0	-48.62	371.19	5.07	-43.55
CC1=C(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)N(C)C=C1	REAL300004391288	1	44	0.0	-46.02	351.67	7.60	-38.42
CC1=CC=C(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)N=N1	REAL300004391289	1	41	0.0	-43.52	330.29	5.66	-37.86
O=C([O-])C1=CC=C(N2CCN(C(=O)C3=CN=NN3C3=CC=CC(F)=C3)CC2)[NH+]=C1	REAL300004391290	1	46	0.0	-50.30	374.53	7.08	-43.22
O=C([O-])C1=CC=C(N2CCN(C(=O)C3=CN(C4=CC=NC=C4)N=C3)CC2)[NH+]=C1	REAL300004391291	1	46	0.0	-49.39	372.32	6.76	-42.63
CC(C)(C)OCC1=CC=CC=C1C(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004391292	1	56	0.0	-45.41	427.21	9.45	-35.96
CCC1(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)CCOCC1	REAL300004391293	1	50	0.0	-46.68	356.18	6.11	-40.57
NC1=C(Cl)C=CC(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)=C1Cl	REAL300004391294	1	42	0.0	-46.04	361.63	6.62	-39.42
O=C([O-])C1=CC=C(N2CCN(C(=O)C3=CN(CC4CC4)N=N3)CC2)[NH+]=C1	REAL300004391295	1	46	0.0	-43.95	370.41	6.77	-37.18
CCCN1C=C(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)N=N1	REAL300004391296	1	45	0.0	-43.61	360.18	5.93	-37.68
CC(C)N1C=C(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)N=N1	REAL300004391297	1	45	0.0	-43.12	357.48	5.69	-37.43
O=C([O-])C1=CC=C(N2CCN(C(=O)C3=CNN=C3C3=CSC=C3)CC2)[NH+]=C1	REAL300004391299	1	44	0.0	-49.35	367.31	6.56	-42.79
O=C([O-])C1=CC=C(N2CCN(C(=O)C3=CN(CC4CCOC4)N=N3)CC2)[NH+]=C1	REAL300004391300	1	50	0.0	-46.24	394.89	5.43	-40.81
CC1=C(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)N=NN1CC1CCCC1	REAL300004391301	1	55	0.0	-43.06	420.39	8.38	-34.68
CC(CC1=CN(C)N=C1)C(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004391303	1	49	0.0	-48.92	383.14	7.24	-41.68
CC1=C(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)N=C(C2=CN(C)N=C2)O1	REAL300004391304	1	49	0.0	-45.46	398.29	5.66	-39.80
O=C([O-])C1=CC=C(N2CCN(C(=O)C3=COC(CO)=C3)CC2)[NH+]=C1	REAL300004391305	1	41	0.0	-49.04	333.76	2.96	-46.08
CC1=NC2=CC=NN2C=C1C(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004391306	1	45	0.0	-49.43	364.91	6.99	-42.44
O=C([O-])C1=CC=C(N2CCN(C(=O)C3=CC=NC(OCC(F)F)=C3)CC2)[NH+]=C1	REAL300004391307	1	46	0.0	-47.69	380.67	5.39	-42.30
O=C([O-])C1=CC=C(N2CCN(C(=O)C3=CC=CN=C3OCC(F)F)CC2)[NH+]=C1	REAL300004391308	1	46	0.0	-52.99	381.14	5.71	-47.28
O=C([O-])C1=CC=C(N2CCN(C(=O)C3=CC=CC(OCC(F)F)=N3)CC2)[NH+]=C1	REAL300004391309	1	46	0.0	-47.81	379.09	6.59	-41.22
CC(=O)C1=CC(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)=CC=C1C	REAL300004391310	1	48	0.0	-49.23	375.15	8.48	-40.75
CC1=CC2=C(C(=O)N3CCN(C4=CC=C(C(=O)[O-])C=[NH+]4)CC3)N=CN2C=C1	REAL300004391311	1	46	0.0	-47.15	366.14	10.27	-36.88
CCC1=CC=CN=C1C(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004391312	1	45	0.0	-45.38	358.28	7.16	-38.22
CC1=CC(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)=NN1C1CCCCC1	REAL300004391313	1	56	0.0	-43.64	424.94	9.72	-33.92
CC1=CC(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)=NN1C(C)C1CC1	REAL300004391314	1	53	0.0	-44.28	415.11	9.40	-34.88
CN(C)CC1=CC(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)=NO1	REAL300004391315	1	47	0.0	-42.87	372.34	4.94	-37.93
CCC(CC)N1N=C(C)C=C1C(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004391316	1	55	0.0	-46.27	418.91	8.87	-37.40
O=C([O-])C1=CC=C(N2CCN(C(=O)C3=CC(OCC(F)F)=CC=N3)CC2)[NH+]=C1	REAL300004391317	1	46	0.0	-51.33	378.56	7.03	-44.30
COC1=CC=CN2N=CC(C(=O)N3CCN(C4=CC=C(C(=O)[O-])C=[NH+]4)CC3)=C12	REAL300004391318	1	47	0.0	-50.07	373.62	7.54	-42.53
O=C([O-])C1=CC=C(N2CCN(C(=O)C3=CN(C4CCC4)N=C3)CC2)[NH+]=C1	REAL300004391319	1	47	0.0	-46.29	366.50	7.09	-39.20
O=C([O-])C1=CC=C(N2CCN(C(=O)C3=CC4=NC=CC=C4O3)CC2)[NH+]=C1	REAL300004391320	1	42	0.0	-48.37	342.44	6.43	-41.94
O=C([O-])C1=CC=C(N2CCN(C(=O)C3=CC=NN3C3CCC3)CC2)[NH+]=C1	REAL300004391321	1	47	0.0	-46.85	364.66	7.37	-39.48
CC1=C(C=CC(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)SC=N1	REAL300004391322	1	43	0.0	-47.53	357.54	6.71	-40.82
O=C([O-])C1=CC=C(N2CCN(C(=O)C=CC3=CC=C(Cl)C=C3)CC2)[NH+]=C1	REAL300004391323	1	44	0.0	-47.54	369.50	9.43	-38.11
O=C([O-])C1=CC=C(N2CCN(C(=O)C3=CC=CC4=C3OCC4)CC2)[NH+]=C1	REAL300004391324	1	45	0.0	-49.55	355.91	7.30	-42.25
CC1=C(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C=C(C(C)(C)C)O1	REAL300004391325	1	52	0.0	-44.68	405.16	9.06	-35.62
CC1=CC(CCC(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)=NO1	REAL300004391326	1	45	0.0	-46.58	362.28	7.35	-39.23
O=C([O-])C1=CC=C(N2CCN(C(=O)C3=CNC=C3CC3=CC=CC=C3)CC2)[NH+]=C1	REAL300004391327	1	51	0.0	-47.51	402.89	9.79	-37.72
CC(C)[N@@H+]1CCCC1C(=O)N1CCN(C2=CC=C(C(=O)[O-])C=N2)CC1	REAL300004391328	0	51	0.0	-71.58	366.80	8.32	-63.26
CC(C)[N@H+]1CCCC1C(=O)N1CCN(C2=CC=C(C(=O)[O-])C=N2)CC1	REAL300004391328	1	51	0.0	-73.98	368.83	8.23	-65.75
O=C([O-])C1=CC=C(N2CCN(C(=O)C3=C(C4CC4)OC(C4CC4)=C3)CC2)[NH+]=C1	REAL300004391329	1	51	0.0	-44.89	406.22	10.27	-34.62
CC[C@@H]1OCC[C@H]1C(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004391330	1	47	0.0	-47.85	357.70	6.19	-41.66
CC1=CC=CC=C1C(C)C(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004391331	1	49	0.0	-47.85	373.53	9.27	-38.58
COC1=NN(C)C=C1C(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004391332	1	44	0.0	-54.85	355.64	3.12	-51.73
COC1=CC(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)=NC=N1	REAL300004391333	1	42	0.0	-44.88	340.94	4.79	-40.09
COC1=NC=CC(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)=N1	REAL300004391334	1	42	0.0	-43.02	340.66	3.45	-39.57
O=C([O-])C1=CC=C(N2CCN(C(=O)C3=CC=C(C(F)(F)F)O3)CC2)[NH+]=C1	REAL300004391335	1	40	0.0	-43.02	341.52	6.90	-36.12
CC1(C)C(C)(C)C1(C)C(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004391336	1	52	0.0	-44.84	370.01	8.21	-36.63
CC1(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)CC=CC1	REAL300004391338	1	44	0.0	-46.52	328.25	7.26	-39.26
CC1=CC2=CC=C(C)C(C(=O)N3CCN(C4=CC=C(C(=O)[O-])C=[NH+]4)CC3)=C2C=C1	REAL300004391339	1	52	0.0	-45.12	408.87	10.88	-34.24
CC1=CN=C(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C(C)=C1	REAL300004391340	1	45	0.0	-45.10	359.01	7.03	-38.07
O=C([O-])C1=CC=C(N2CCN(C(=O)C3=CC=NC(C4=CC=CO4)=C3)CC2)[NH+]=C1	REAL300004391341	1	46	0.0	-51.30	376.20	7.44	-43.86
O=C([O-])C1=CC=C(N2CCN(C(=O)C3=CN=CC(C(F)(F)F)=N3)CC2)[NH+]=C1	REAL300004391342	1	41	0.0	-42.33	348.23	5.59	-36.74
O=C([O-])C1=CC=C(N2CCN(C(=O)C3=CC=NC(C4=CC=CC=N4)=N3)CC2)[NH+]=C1	REAL300004391343	1	47	0.0	-44.00	383.81	7.68	-36.32
O=C([O-])C1=CC=C(N2CCN(C(=O)C3=C4C=COC4=CC=N3)CC2)[NH+]=C1	REAL300004391344	1	42	0.0	-46.66	342.09	6.75	-39.91
O=C([O-])C1=CC=C(N2CCN(C(=O)C34CCOC3CCCC4)CC2)[NH+]=C1	REAL300004391345	1	51	0.0	-49.29	363.27	6.69	-42.60
CC1=CN=C(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C=C1C	REAL300004391346	1	45	0.0	-43.46	352.68	7.65	-35.81
C[NH+]1CCC(OCC(=O)N2CCN(C3=CC=C(C(=O)[O-])C=N3)CC2)CC1	REAL300004391347	0	52	0.0	-82.31	398.94	8.22	-74.09
O=C([O-])C1=CC=C(N2CCN(C(=O)C3=CN4CCCCC4=N3)CC2)[NH+]=C1	REAL300004391348	1	47	0.0	-43.81	363.68	8.45	-35.36
CC1=NN(CC(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C2=NC=CC=C12	REAL300004391349	1	48	0.0	-53.80	389.53	7.76	-46.04
CN1N=C(C2CC2)C=C1C(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004391350	1	47	0.0	-47.66	368.58	7.26	-40.40
CN(C)C1=CC=C([C@@H]2C[C@H]2C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C=C1	REAL300004391352	1	55	0.0	-47.18	422.49	10.15	-37.03
O=C([O-])C1=CC=C(N2CCN(C(=O)C3=CC=C(CC4CC4)S3)CC2)[NH+]=C1	REAL300004391353	1	47	0.0	-44.97	383.33	9.51	-35.46
COC1=CC(CC(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)=CC(OC)=C1	REAL300004391354	1	51	0.0	-50.95	402.98	7.05	-43.90
O=C([O-])C1=CC=C(N2CCN(C(=O)C3=CC=CC(C4=CC=CC=C4)=N3)CC2)[NH+]=C1	REAL300004391355	1	49	0.0	-43.43	387.74	9.98	-33.45
O=C([O-])C1=CC=C(N2CCN(C(=O)C3CCC4=CNN=C43)CC2)[NH+]=C1	REAL300004391356	1	44	0.0	-43.22	337.89	5.94	-37.28
O=C([O-])C1=CC=C(N2CCN(C(=O)CCCCCCCCC3CC3)CC2)[NH+]=C1	REAL300004391357	1	61	0.0	-45.71	466.07	12.47	-33.24
O=C([O-])C1=CC=C(N2CCN(C(=O)CC3CCCOCC3)CC2)[NH+]=C1	REAL300004391358	1	50	0.0	-47.02	366.90	6.76	-40.26
O=C([O-])C1=CC=C(N2CCN(C(=O)[C@]34CCO[C@@H]3CCCCC4)CC2)[NH+]=C1	REAL300004391359	1	54	0.0	-41.34	367.61	7.43	-33.91
CC12CCC(C(=O)N3CCN(C4=CC=C(C(=O)[O-])C=[NH+]4)CC3)(CC1)CO2	REAL300004391360	1	51	0.0	-49.34	368.38	6.65	-42.69
CC1CCC(C)(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)CC1	REAL300004391361	1	52	0.0	-46.17	369.45	8.53	-37.64
CC(C)C1=C(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)SN=N1	REAL300004391362	1	44	0.0	-47.41	359.77	5.96	-41.45
O=C([O-])C1=CC=C(N2CCN(C(=O)C3CCCC4=C3NN=C4)CC2)[NH+]=C1	REAL300004391363	1	47	0.0	-51.48	363.61	6.32	-45.16
COC1=C2C=CSC2=C(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C=C1	REAL300004391364	1	47	0.0	-49.05	385.26	8.11	-40.94
CC1(C2=CC=CC(C(=O)N3CCN(C4=CC=C(C(=O)[O-])C=[NH+]4)CC3)=C2)CC1	REAL300004391365	1	50	0.0	-44.72	386.10	9.92	-34.80
CC1CCN(C2=CC=C(C(=O)N3CCN(C4=CC=C(C(=O)[O-])C=[NH+]4)CC3)C=C2)C1	REAL300004391366	1	55	0.0	-45.38	412.03	8.34	-37.04
C=CCN1C=C(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C=N1	REAL300004391367	1	44	0.0	-46.69	356.69	6.59	-40.10
CN1C=C(CC(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)N=N1	REAL300004391368	1	42	0.0	-58.40	340.02	4.99	-53.41
CC1=NOC(CCC(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)=C1	REAL300004391369	1	45	0.0	-48.49	362.30	7.41	-41.08
O=C([O-])C1=CC=C(N2CCN(C(=O)C3=NOC(C4CCC4)=C3)CC2)[NH+]=C1	REAL300004391370	1	46	0.0	-42.24	365.03	8.18	-34.06
O=C([O-])C1=CC=C(N2CCN(C(=O)C3=NOC=C3C3=CC=CC=C3)CC2)[NH+]=C1	REAL300004391371	1	46	0.0	-44.72	373.33	9.01	-35.71
CC(C(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1)C1=CC(F)=CC(F)=C1	REAL300004391372	1	46	0.0	-49.13	370.30	8.91	-40.22
CC1(C)C(CC(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C1(C)C	REAL300004391373	1	52	0.0	-46.36	386.94	9.08	-37.28
COC(C(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1)C1=CC(F)=CC(F)=C1	REAL300004391374	1	47	0.0	-51.37	383.14	8.35	-43.02
CC[C@H](C)[C@H](O)C(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004391375	1	46	0.0	-46.24	342.10	5.22	-41.02
CC1(C)CC2(CC(C(=O)N3CCN(C4=CC=C(C(=O)[O-])C=[NH+]4)CC3)C2)C1	REAL300004391376	1	53	0.0	-45.39	394.31	9.51	-35.88
O=C([O-])C1=CC=C(N2CCN(C(=O)C3=CC=C(C4=CC=CC=C4)C=N3)CC2)[NH+]=C1	REAL300004391377	1	49	0.0	-43.95	388.36	9.89	-34.06
O=C([O-])C1=CC=C(N2CCN(C(=O)C3=CN(CC4CCCO4)N=N3)CC2)[NH+]=C1	REAL300004391378	1	50	0.0	-45.19	395.89	5.45	-39.74
C[C@@H]1C[C@H](C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)CC(C)(C)C1	REAL300004391379	1	55	0.0	-45.45	400.02	9.37	-36.08
COC1=CC=C(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C(OC)=N1	REAL300004391380	1	47	0.0	-48.91	377.98	3.60	-45.31
CC(C)CC(C(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1)C(C)C	REAL300004391381	1	54	0.0	-44.89	392.49	8.87	-36.02
CC1(C)C2CCC(C2)C1C(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004391382	1	53	0.0	-43.65	370.89	9.03	-34.62
C[C@@H](C(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1)N1C=NN=N1	REAL300004391383	1	41	0.0	-57.24	329.48	5.04	-52.20
COC1=CC=CC(C)=C1C(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004391384	1	47	0.0	-46.72	372.26	7.49	-39.23
CC(C)C1=CC=C(Cl)C=C1C(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004391385	1	49	0.0	-43.67	393.17	9.78	-33.89
O=C([O-])C1=CC=C(N2CCN(C(=O)C3(C4=CC=CS4)CC3)CC2)[NH+]=C1	REAL300004391386	1	44	0.0	-43.94	361.42	8.54	-35.40
O=C([O-])C1=CC=C(N2CCN(C(=O)C3(C4CCOCC4)CC3)CC2)[NH+]=C1	REAL300004391387	1	51	0.0	-48.29	377.86	7.40	-40.89
CC1(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)CC2CCC(C1)S2	REAL300004391388	1	51	0.0	-51.28	365.12	8.63	-42.65
O=C([O-])C1=CC=C(N2CCN(C(=O)[C@@H]3CCO[C@H]3C(F)(F)F)CC2)[NH+]=C1	REAL300004391389	1	44	0.0	-48.35	354.92	5.90	-42.45
CC1=C(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C(C2=CC=CS2)=NO1	REAL300004391390	1	46	0.0	-46.69	393.15	8.62	-38.07
O=C([O-])C1=CC=C(N2CCN(C(=O)C(O)C3=CC=CC4=C3OCC4)CC2)[NH+]=C1	REAL300004391391	1	49	0.0	-46.13	378.20	6.30	-39.83
O=C([O-])C1=CC=C(N2CCN(C(=O)CC(O)C3CCCC3)CC2)[NH+]=C1	REAL300004391392	1	50	0.0	-49.12	374.94	6.70	-42.42
O=C([O-])C1=CC=C(N2CCN(C(=O)C3=NN(CC(F)(F)F)C=C3)CC2)[NH+]=C1	REAL300004391393	1	43	0.0	-47.85	361.06	7.16	-40.69
CC1(OCC(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)CCCC1	REAL300004391394	1	50	0.0	-49.19	377.57	8.25	-40.94
O=C([O-])C1=CC=C(N2CCN(C(=O)C3=CC4=CC=CC=C4C=N3)CC2)[NH+]=C1	REAL300004391395	1	45	0.0	-45.11	359.81	8.77	-36.34
O=C([O-])C1=CC=C(N2CCN(C(=O)CCC3CC(F)(F)C3)CC2)[NH+]=C1	REAL300004391396	1	46	0.0	-48.53	366.95	8.47	-40.06
O=C([O-])C1=CC=C(N2CCN(C(=O)[C@@H]3[C@H]4CCCO[C@H]43)CC2)[NH+]=C1	REAL300004391397	1	45	0.0	-44.55	345.42	6.49	-38.06
CC1(C)COCC(CC(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)O1	REAL300004391398	1	51	0.0	-49.35	386.44	6.71	-42.64
CC1(C)CC(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)CCO1	REAL300004391399	1	50	0.0	-48.22	370.46	6.65	-41.57
O=C([O-])C1=CC=C(N2CCN(C(=O)CCCCC(F)(F)F)CC2)[NH+]=C1	REAL300004391400	1	45	0.0	-47.20	366.59	8.16	-39.04
O=C([O-])C1=CC=C(N2CCN(C(=O)[C@H]3C[C@@H](OC(F)F)C3)CC2)[NH+]=C1	REAL300004391401	1	44	0.0	-47.71	355.36	6.20	-41.51
CC1(C)CC1CCC(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004391402	1	49	0.0	-45.83	377.11	8.93	-36.90
CC(C)(C)C1=CC=CC(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)=N1	REAL300004391403	1	51	0.0	-42.51	391.00	8.94	-33.57
O=C([O-])C1=CC=C(N2CCN(C(=O)C3=CC=CC(N4C=NC=N4)=N3)CC2)[NH+]=C1	REAL300004391404	1	45	0.0	-46.52	368.37	10.11	-36.41
CC(C)(C)N1N=CC=C1C(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004391405	1	49	0.0	-45.95	367.49	7.09	-38.86
O=C([O-])C1=CC=C(N2CCN(C(=O)[C@@H]3CCC[C@H]3C3CC3)CC2)[NH+]=C1	REAL300004391406	1	50	0.0	-44.89	371.35	9.34	-35.55
CC1=NC2=C(CCCC2CC(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)O1	REAL300004391407	1	52	0.0	-50.37	398.10	7.24	-43.13
COC1=CC=C(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C2=CN=CC=C12	REAL300004391408	1	49	0.0	-49.69	388.27	7.26	-42.43
CCCCCC1=CC=CC(CC(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)=C1	REAL300004391409	1	58	0.0	-47.34	451.39	12.24	-35.10
COC1CCCC1C(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004391410	1	47	0.0	-45.40	359.64	6.49	-38.91
O=C([O-])C1=CC=C(N2CCN(C(=O)C3CC4CCCC43)CC2)[NH+]=C1	REAL300004391411	1	47	0.0	-45.04	349.05	8.53	-36.51
CCCCC1=NC=C(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)S1	REAL300004391412	1	48	0.0	-47.19	389.66	7.54	-39.65
CCC1=NC(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)=CS1	REAL300004391413	1	42	0.0	-42.58	346.72	6.72	-35.86
O=C([O-])C1=CC=C(N2CCN(C(=O)C3=NNC=C3C3CC3)CC2)[NH+]=C1	REAL300004391414	1	44	0.0	-45.54	347.68	6.60	-38.94
O=C([O-])C1=CC=C(N2CCN(C(=O)C3CCC4CC4CC3)CC2)[NH+]=C1	REAL300004391415	1	50	0.0	-45.50	358.95	8.71	-36.79
O=C([O-])C1=CC=C(N2CCN(C(=O)CC3CCC=CCC3)CC2)[NH+]=C1	REAL300004391416	1	50	0.0	-45.28	369.93	9.12	-36.16
CC(=O)N1CSC[C@@H]1C(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004391417	1	45	0.0	-50.17	360.74	6.98	-43.19
O=C([O-])C1=CC=C(N2CCN(C(=O)C3=CCCOCC3)CC2)[NH+]=C1	REAL300004391418	1	45	0.0	-45.98	336.05	5.71	-40.27
CC1(C)CCC=C(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C1	REAL300004391419	1	50	0.0	-44.74	373.28	8.65	-36.09
COCC1(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)CCCCO1	REAL300004391420	1	51	0.0	-40.94	370.01	6.39	-34.55
CC1=CC=CC(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)=C1C(F)(F)F	REAL300004391421	1	46	0.0	-49.85	371.07	8.88	-40.97
O=C([O-])C1=CC=C(N2CCN(C(=O)C3C4CC3(C3=CC=NC=C3)CC4)CC2)[NH+]=C1	REAL300004391422	1	53	0.0	-48.77	402.46	9.48	-39.29
O=C([O-])C1=CC=C(N2CCN(C(=O)[C@@H]3C[C@H]3C3=CC=C(F)C=C3F)CC2)[NH+]=C1	REAL300004391423	1	47	0.0	-51.21	383.27	9.84	-41.37
O=C([O-])C1=CC=C(N2CCN(C(=O)C(O)C3CCCCCCC3)CC2)[NH+]=C1	REAL300004391424	1	56	0.0	-45.78	389.18	7.37	-38.41
CC1=CC(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)=C2CCCCC2=N1	REAL300004391425	1	52	0.0	-46.39	395.94	8.65	-37.74
O=C([O-])C1=CC=C(N2CCN(C(=O)C=CC3=CC=CN=C3)CC2)[NH+]=C1	REAL300004391426	1	43	0.0	-47.60	347.72	7.17	-40.43
O=C([O-])C1=CC=C(N2CCN(C(=O)C3CCC(O)(C4=CC=CC=C4)C3)CC2)[NH+]=C1	REAL300004391427	1	54	0.0	-47.45	408.42	7.41	-40.04
CCN1C=C([C@@H]2OCC[C@H]2C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C=N1	REAL300004391428	1	54	0.0	-50.33	418.23	7.18	-43.15
CN1C=C([C@@H]2OCC[C@H]2C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C=N1	REAL300004391429	1	51	0.0	-50.58	396.83	6.33	-44.25
CC1=C([C@@H]2OCC[C@H]2C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C=NN1C	REAL300004391430	1	54	0.0	-50.50	414.63	6.60	-43.90
CN1N=CC=C1[C@@H]1OCCC[C@H]1C(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004391431	1	54	0.0	-47.15	408.74	7.07	-40.08
CC(C)C1=CC(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)=C(C(C)C)O1	REAL300004391432	1	55	0.0	-44.83	426.31	9.94	-34.89
O=C([O-])C1=CC=C(N2CCN(C(=O)CN3N=NN=C3C3=CC=CC=C3)CC2)[NH+]=C1	REAL300004391433	1	48	0.0	-59.10	387.65	7.27	-51.83
O=C([O-])C1=CC=C(N2CCN(C(=O)C3=CC=C(C4CC4)O3)CC2)[NH+]=C1	REAL300004391434	1	44	0.0	-43.95	354.15	8.22	-35.73
O=C([O-])C1=CC=C(N2CCN(C(=O)C3=CN=C(C4=CC=CC=N4)N=C3)CC2)[NH+]=C1	REAL300004391435	1	47	0.0	-50.07	384.51	6.78	-43.29
COC1=CC=C(CC(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C(C)=C1	REAL300004391436	1	50	0.0	-50.10	390.23	8.22	-41.88
CN1N=C(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C=C1C(F)F	REAL300004391437	1	43	0.0	-45.10	353.90	6.51	-38.59
O=C([O-])C1=CC=C(N2CCN(C(=O)C3CC3C3=CC=CC([N+](=O)[O-])=C3)CC2)[NH+]=C1	REAL300004391438	1	49	0.0	-55.56	399.32	10.41	-45.15
CC(C)CC1=NC=C(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)S1	REAL300004391439	1	48	0.0	-47.15	384.92	7.23	-39.92
CC1(CCC(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)CC1	REAL300004391440	1	46	0.0	-46.22	353.46	8.18	-38.04
O=C([O-])C1=CC=C(N2CCN(C(=O)C3=CSC(C4CCCCC4)=C3)CC2)[NH+]=C1	REAL300004391441	1	53	0.0	-45.06	413.02	10.40	-34.66
O=C([O-])C1=CC=C(N2CCN(C(=O)[C@H]3[C@H]4[C@@H]3[C@@H]3CC[C@H]4C3)CC2)[NH+]=C1	REAL300004391442	1	48	0.0	-45.77	358.47	9.03	-36.74
CC(C)(C)CC1=NC=C(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)S1	REAL300004391443	1	51	0.0	-46.92	401.66	7.80	-39.12
CC1CC2CC2CC1C(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004391444	1	50	0.0	-44.67	369.91	9.21	-35.46
CCCC1=CC=CC=C1C(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004391445	1	49	0.0	-43.89	377.85	9.54	-34.35
COC12CCC(C(=O)N3CCN(C4=CC=C(C(=O)[O-])C=[NH+]4)CC3)(CC1)CC2	REAL300004391446	1	54	0.0	-47.97	381.08	6.93	-41.04
O=C([O-])C1=CC=C(N2CCN(C(=O)CC3=NOC(C4CC4)=C3)CC2)[NH+]=C1	REAL300004391447	1	46	0.0	-53.08	371.82	8.24	-44.84
CCC1=NC(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)=CN1	REAL300004391448	1	43	0.0	-43.78	342.67	6.33	-37.45
O=C([O-])C1=CC=C(N2CCN(C(=O)C=CC3=CC=CC=C3)CC2)[NH+]=C1	REAL300004391449	1	44	0.0	-46.74	352.84	8.94	-37.80
O=C([O-])C1=CC=C(N2CCN(C(=O)C=CC3=CC=CC=C3Cl)CC2)[NH+]=C1	REAL300004391450	1	44	0.0	-49.59	367.03	9.34	-40.25
O=C([O-])C1=CC=C(N2CCN(C(=O)C=CC3=CC=CC(F)=C3)CC2)[NH+]=C1	REAL300004391451	1	44	0.0	-49.69	359.19	8.98	-40.71
O=C([O-])C1=CC=C(N2CCN(C(=O)C3=CC=C4SC=NC4=C3)CC2)[NH+]=C1	REAL300004391452	1	42	0.0	-50.20	350.63	6.79	-43.41
CSC1=CC=C(CCC(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C=C1	REAL300004391453	1	50	0.0	-46.97	405.59	10.27	-36.70
CC1=NC=C([N+](=O)[O-])N1CC(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004391454	1	45	0.0	-55.05	370.61	8.66	-46.39
CP(C)(=O)C1=CC=C(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C=C1	REAL300004391455	1	49	0.0	-52.80	399.63	7.00	-45.80
COC1=CC(=O)NC=C1C(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004391456	1	44	0.0	-55.53	357.66	3.87	-51.66
CCCCS(=O)(=O)CC(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004391457	1	48	0.0	-63.46	389.95	4.95	-58.51
O=C([O-])C1=CC=C(N2CCN(C(=O)COC3CCCCCC3)CC2)[NH+]=C1	REAL300004391458	1	53	0.0	-49.01	391.96	8.91	-40.10
O=C([O-])C1=CC=C(N2CCN(C(=O)[C@@H]3C[C@@H]4CCCC[C@H]34)CC2)[NH+]=C1	REAL300004391459	1	50	0.0	-44.64	363.62	8.99	-35.65
COC1(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)CCCCCC1	REAL300004391460	1	53	0.0	-42.57	377.46	7.31	-35.26
O=C([O-])C1=CC=C(N2CCN(C(=O)C3=CC=CC4=C3CCCCC4)CC2)[NH+]=C1	REAL300004391461	1	53	0.0	-44.59	392.67	10.28	-34.31
O=C([O-])C1=CC=C(N2CCN(C(=O)CC3=NN(CC(F)(F)F)C=C3)CC2)[NH+]=C1	REAL300004391462	1	46	0.0	-54.57	385.42	7.57	-47.00
O=C([O-])C1=CC=C(N2CCN(C(=O)C3=CC=CC=C3C3CCC3)CC2)[NH+]=C1	REAL300004391463	1	50	0.0	-44.63	381.79	9.94	-34.69
O=C([O-])C1=CC=C(N2CCN(C(=O)C3=CC=CC=C3N3C=CC=C3)CC2)[NH+]=C1	REAL300004391464	1	48	0.0	-49.30	382.84	10.48	-38.82
O=C([O-])C1=CC=C(N2CCN(C(=O)C3=CC=NC=C3N3CCOCC3)CC2)[NH+]=C1	REAL300004391465	1	52	0.0	-47.85	401.19	5.16	-42.69
CC(C)(C(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1)C(F)C1=CC=CC=C1	REAL300004391466	1	52	0.0	-49.94	387.88	9.37	-40.57
CC1(C2=CC=C(C(=O)N3CCN(C4=CC=C(C(=O)[O-])C=[NH+]4)CC3)C=C2)CC1	REAL300004391467	1	50	0.0	-45.25	386.06	9.92	-35.33
CC(C)CC1=CC=C(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)S1	REAL300004391468	1	49	0.0	-44.83	390.32	9.20	-35.63
O=C([O-])C1=CC=C(N2CCN(C(=O)CCC3=CC=C4OCCCC4=C3)CC2)[NH+]=C1	REAL300004391469	1	54	0.0	-47.66	419.08	9.87	-37.79
CC1=NN(C2=CC=CC=C2)C(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)=C1	REAL300004391470	1	50	0.0	-47.19	398.01	8.87	-38.32
O=C([O-])C1=CC=C(N2CCN(C(=O)C3=CC=C(OC4CC4)C=C3)CC2)[NH+]=C1	REAL300004391471	1	48	0.0	-46.27	377.85	8.32	-37.95
O=C([O-])C1=CC=C(N2CCN(C(=O)C3=NC=CC4=NC=NC=C43)CC2)[NH+]=C1	REAL300004391472	1	43	0.0	-47.64	353.37	5.81	-41.83
O=C([O-])C1=CC=C(N2CCN(C(=O)C3(O)CC(C4=CC=CC=C4)C3)CC2)[NH+]=C1	REAL300004391473	1	51	0.0	-44.66	396.23	7.32	-37.34
COC1=C(Cl)C=CC=C1C(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004391474	1	44	0.0	-49.64	368.75	7.92	-41.72
CC(C)C1=CC(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)=C(C(C)C)N1	REAL300004391475	1	56	0.0	-43.98	429.01	9.30	-34.68
CC1=NC(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)=C2CCCCN12	REAL300004391476	1	50	0.0	-43.77	380.97	8.92	-34.85
CC1=NOC=C1CC(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004391477	1	42	0.0	-53.06	340.80	6.43	-46.63
CC1=C(C)C(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)=C(C(F)(F)F)O1	REAL300004391478	1	46	0.0	-46.22	387.07	8.22	-38.00
O=C([O-])C1=CC=C(N2CCN(C(=O)C3=CN4CCOCC4=C3)CC2)[NH+]=C1	REAL300004391479	1	46	0.0	-47.34	359.51	6.34	-41.00
O=C([O-])C1=CC=C(N2CCN(C(=O)C(CC3=CC=CC=C3)C3CC3)CC2)[NH+]=C1	REAL300004391480	1	53	0.0	-46.42	413.29	11.06	-35.36
O=C([O-])C1=CC=C(N2CCN(C(=O)CN3N=CC=C3C3=CC=CC=C3)CC2)[NH+]=C1	REAL300004391481	1	50	0.0	-52.88	396.76	8.82	-44.06
COC1(CC(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)CC1	REAL300004391482	1	44	0.0	-49.10	344.96	6.28	-42.82
O=C([O-])C1=CC=C(N2CCN(C(=O)CC3CCC4CC4C3)CC2)[NH+]=C1	REAL300004391483	1	50	0.0	-45.80	371.60	9.33	-36.47
O=C([O-])C1=CC=C(N2CCN(C(=O)C3=CSC(C4=CC=CN=C4)=N3)CC2)[NH+]=C1	REAL300004391484	1	45	0.0	-43.96	378.29	7.25	-36.71
O=C([O-])C1=CC=C(N2CCN(C(=O)C3=C(C4=CC=CC=C4F)OC=N3)CC2)[NH+]=C1	REAL300004391485	1	46	0.0	-49.14	378.64	5.75	-43.39
CC1=NSC(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)=C1	REAL300004391486	1	39	0.0	-45.96	325.78	5.87	-40.09
CC(C)C1=C(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C=CN1	REAL300004391487	1	47	0.0	-45.34	365.98	7.26	-38.08
CC1=CN=C2C(=C1)C=NN2CC(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004391488	1	48	0.0	-53.03	388.98	7.80	-45.23
O=C([O-])C1=CC=C(N2CCN(C(=O)C3=CN(CC4CCCCO4)N=C3)CC2)[NH+]=C1	REAL300004391489	1	54	0.0	-47.78	416.29	7.28	-40.50
O=C([O-])C1=CC=C(N2CCN(C(=O)C3=CSC4=C3CCCCCC4)CC2)[NH+]=C1	REAL300004391490	1	53	0.0	-44.43	397.65	9.93	-34.50
O=C([O-])C1=CC=C(N2CCN(C(=O)C3=C4C=CC=CN4C=N3)CC2)[NH+]=C1	REAL300004391491	1	43	0.0	-46.66	344.59	9.76	-36.90
CC1=CC=CN2N=C(C(=O)N3CCN(C4=CC=C(C(=O)[O-])C=[NH+]4)CC3)C=C12	REAL300004391492	1	46	0.0	-46.15	368.05	8.28	-37.87
CC1(C)CCC2=C(C1)SC=C2C(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004391493	1	53	0.0	-44.50	406.46	9.99	-34.51
CC1=CC2=CC=NC=C2C(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)=C1	REAL300004391494	1	48	0.0	-49.06	381.22	8.56	-40.50
CC(C)(C)OCCOCCC(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004391495	1	56	0.0	-46.61	429.27	6.86	-39.75
CN1N=CC2=NC=C(C(=O)N3CCN(C4=CC=C(C(=O)[O-])C=[NH+]4)CC3)C=C21	REAL300004391496	1	45	0.0	-51.07	362.81	5.42	-45.65
CCOCCOCCC(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004391497	1	50	0.0	-46.85	394.97	5.72	-41.13
CC1(OCC(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)CCOCC1	REAL300004391498	1	51	0.0	-50.59	383.75	6.50	-44.09
CC1=CC=CN2C(CC(=O)N3CCN(C4=CC=C(C(=O)[O-])C=[NH+]4)CC3)=CN=C12	REAL300004391499	1	49	0.0	-56.45	391.93	9.42	-47.03
O=C([O-])C1=CC=C(N2CCN(C(=O)[C@@H]3C[C@H]3C3CCCO3)CC2)[NH+]=C1	REAL300004391500	1	48	0.0	-46.24	372.03	7.16	-39.08
CC1=C(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C(C2=CC=CC=C2)=CO1	REAL300004391501	1	50	0.0	-47.34	408.17	10.11	-37.23
CC1=C(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C(C2CCCCC2)=NO1	REAL300004391502	1	55	0.0	-46.81	427.06	9.76	-37.05
CC1=C(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C(C2CCCC2)=NO1	REAL300004391503	1	52	0.0	-47.44	408.41	9.12	-38.32
CC1=CSC(CC(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)=C1	REAL300004391504	1	43	0.0	-47.91	355.88	8.25	-39.66
CN1C=C(C2(C(=O)N3CCN(C4=CC=C(C(=O)[O-])C=[NH+]4)CC3)CCCO2)C=N1	REAL300004391505	1	51	0.0	-47.69	390.62	6.30	-41.39
O=C([O-])C1=CC=C(N2CCN(C(=O)C=CC3=CC=C(C4CC4)C=C3)CC2)[NH+]=C1	REAL300004391506	1	51	0.0	-46.84	401.96	11.02	-35.82
CCOC1=CC=C(C=CC(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C=C1C	REAL300004391507	1	54	0.0	-48.03	424.11	9.91	-38.12
C=CCCCC1=CC=C(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C=C1	REAL300004391508	1	53	0.0	-45.45	418.31	10.99	-34.46
O=C([O-])C1=CC=C(N2CCN(C(=O)C3CC=CCO3)CC2)[NH+]=C1	REAL300004391509	1	42	0.0	-49.56	325.39	6.48	-43.08
O=C([O-])C1=CC=C(N2CCN(C(=O)CC3=CC=CC4=NSN=C43)CC2)[NH+]=C1	REAL300004391510	1	44	0.0	-51.43	368.28	6.78	-44.65
NS(=O)(=O)CCCC(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004391511	1	44	0.0	-61.51	362.18	1.23	-60.28
CCC[N@@H+]1CCCC(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=N3)CC2)C1	REAL300004391512	0	54	0.0	-79.75	402.55	9.00	-70.75
CCC[N@H+]1CCCC(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=N3)CC2)C1	REAL300004391512	1	54	0.0	-76.57	402.19	8.99	-67.58
O=C([O-])C1=CC=C(N2CCN(C(=O)C3=CC=CC=C3C3CC3)CC2)[NH+]=C1	REAL300004391513	1	47	0.0	-45.04	365.71	9.41	-35.63
CCC1=C(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C2=CC=CC=C2N=C1	REAL300004391514	1	51	0.0	-46.83	402.91	9.13	-37.70
CC1=CC(C)=C2C=C(C(=O)N3CCN(C4=CC=C(C(=O)[O-])C=[NH+]4)CC3)SC2=N1	REAL300004391515	1	48	0.0	-46.89	391.49	8.05	-38.84
O=C([O-])C1=CC=C(N2CCN(C(=O)C3(C4CCCO4)CCCO3)CC2)[NH+]=C1	REAL300004391516	1	52	0.0	-49.63	385.47	6.88	-42.75
O=C([O-])C1=CC=C(N2CCN(C(=O)C=CC3=NC=CS3)CC2)[NH+]=C1	REAL300004391517	1	40	0.0	-45.07	340.40	6.26	-38.81
O=C([O-])C1=CC=C(N2CCN(C(=O)C=CC3=CC=C(F)C=C3F)CC2)[NH+]=C1	REAL300004391518	1	44	0.0	-50.96	364.71	9.04	-41.92
COC1=CC=C(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C=C1C	REAL300004391519	1	47	0.0	-47.08	368.35	7.46	-39.62
COC1=C(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C=CS1	REAL300004391520	1	41	0.0	-47.56	341.66	5.92	-41.64
O=C([O-])C1=CC=C(N2CCN(C(=O)C3=CC(F)=CC(OC(F)F)=C3)CC2)[NH+]=C1	REAL300004391521	1	44	0.0	-47.50	363.14	6.99	-40.51
C=C(C)CCCC(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004391522	1	46	0.0	-46.60	361.38	8.23	-38.37
O=C([O-])C1=CC=C(N2CCN(C(=O)C3C4CC3(C3=CC=CN=C3)CC4)CC2)[NH+]=C1	REAL300004391523	1	53	0.0	-49.08	402.40	9.20	-39.88
COCC1(CC(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)CCCC1	REAL300004391524	1	53	0.0	-43.57	393.34	7.71	-35.86
N#CC1(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)CC=CC1	REAL300004391525	1	42	0.0	-46.29	332.63	7.08	-39.21
O=C([O-])C1=CC=C(N2CCN(C(=O)C3(C4=CC=CC=C4)CCCCO3)CC2)[NH+]=C1	REAL300004391526	1	54	0.0	-42.04	401.10	9.30	-32.74
CN1N=C(C2CCOCC2)C=C1C(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004391527	1	54	0.0	-47.59	411.02	6.53	-41.06
CC1=CC=C(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C=C1OC(F)F	REAL300004391528	1	47	0.0	-50.66	378.16	7.71	-42.95
CCC1=C(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)SC2=CC=CC=C21	REAL300004391529	1	49	0.0	-44.15	392.21	10.16	-33.99
C[C@H](CC1CCCCC1)C(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004391530	1	55	0.0	-45.64	399.73	9.69	-35.95
CN1N=CC2=CC(CC(=O)N3CCN(C4=CC=C(C(=O)[O-])C=[NH+]4)CC3)=CC=C21	REAL300004391531	1	49	0.0	-53.08	393.37	8.44	-44.64
CC1=CC(COCC(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)=NO1	REAL300004391532	1	46	0.0	-52.26	374.64	7.01	-45.25
CC1=CC=CC2=CC(C(=O)N3CCN(C4=CC=C(C(=O)[O-])C=[NH+]4)CC3)=CN=C12	REAL300004391533	1	48	0.0	-46.69	379.01	8.48	-38.21
CCCN1C=C(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C(C)=N1	REAL300004391534	1	49	0.0	-49.99	386.04	7.38	-42.61
CCCN1N=CC(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)=C1C	REAL300004391535	1	49	0.0	-46.06	383.60	7.25	-38.81
COC1=CC=C(C=CC(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C(C)=C1	REAL300004391536	1	51	0.0	-48.09	399.75	8.75	-39.34
CC1=C(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)NN=C1C(F)(F)F	REAL300004391537	1	43	0.0	-47.28	361.40	5.51	-41.77
O=C([O-])C1=CC=C(N2CCN(C(=O)C3=CC=NC=C3N3C=CC=N3)CC2)[NH+]=C1	REAL300004391538	1	46	0.0	-49.48	369.07	7.27	-42.21
O=C([O-])C1=CC=C(N2CCN(C(=O)COC3=CC=CC=N3)CC2)[NH+]=C1	REAL300004391539	1	43	0.0	-49.26	350.42	5.82	-43.44
CC(C)C[N@@H+]1CCCC1C(=O)N1CCN(C2=CC=C(C(=O)[O-])C=N2)CC1	REAL300004391540	0	54	0.0	-73.16	403.33	9.10	-64.06
CC(C)C[N@H+]1CCCC1C(=O)N1CCN(C2=CC=C(C(=O)[O-])C=N2)CC1	REAL300004391540	1	54	0.0	-73.08	400.26	9.03	-64.05
O=C([O-])C1=CC=C(N2CCN(C(=O)C[NH+]3CCC(CO)CC3)CC2)N=C1	REAL300004391541	0	52	0.0	-78.41	392.79	5.21	-73.20
CC(C)(CC1=CC=C(O)C=C1)C(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004391543	1	53	0.0	-47.04	397.19	6.61	-40.43
CC(C)(C(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1)C1CCCO1	REAL300004391544	1	50	0.0	-49.24	362.09	6.20	-43.04
CC1=CC(Cl)=CC(C)=C1C(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004391545	1	46	0.0	-45.03	379.22	9.16	-35.87
O=C([O-])C1=CC=C(N2CCN(C(=O)C3CC4(C3)CC3(CCC3)C4)CC2)[NH+]=C1	REAL300004391546	1	54	0.0	-45.81	408.02	10.42	-35.39
O=C([O-])C1=CC=C(N2CCN(C(=O)C3=CC(C4CC4)=NC4=CC=NN43)CC2)[NH+]=C1	REAL300004391547	1	49	0.0	-49.98	398.35	8.89	-41.09
C=C(C)CCC(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004391548	1	43	0.0	-45.37	339.91	7.45	-37.92
CCC(C(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1)C(C)C	REAL300004391549	1	48	0.0	-45.01	344.97	7.72	-37.29
O=C([O-])C1=CC=C(N2CCN(C(=O)C3=C4SC=CC4=NC=C3)CC2)[NH+]=C1	REAL300004391550	1	42	0.0	-49.55	351.07	6.94	-42.61
O=C([O-])C1=CC=C(N2CCN(C(=O)C3=COC4=C3COC4)CC2)[NH+]=C1	REAL300004391551	1	42	0.0	-49.62	337.16	4.99	-44.63
C=CCC1=CC=CC=C1C(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004391552	1	47	0.0	-44.45	369.36	9.32	-35.13
CC1(C)C2CCC1(C(=O)N1CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC1)CC2	REAL300004391553	1	53	0.0	-44.95	371.12	8.68	-36.27
CC(F)(F)C1(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)CCOCC1	REAL300004391554	1	50	0.0	-42.69	361.31	6.10	-36.59
O=C([O-])C1=CC=C(N2CCN(C(=O)C3(C4CCCO4)CCC3)CC2)[NH+]=C1	REAL300004391555	1	51	0.0	-45.11	367.37	7.42	-37.69
O=C([O-])C1=CC=C(N2CCN(C(=O)C3(C4CCCCO4)CCCO3)CC2)[NH+]=C1	REAL300004391556	1	55	0.0	-50.49	400.84	7.44	-43.05
CC1=C(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C(C2=CSC=C2)=NO1	REAL300004391557	1	46	0.0	-49.39	388.99	8.55	-40.84
O=C([O-])C1=CC=C(N2CCN(C(=O)C3=CC=C(C4CCC4)N=C3)CC2)[NH+]=C1	REAL300004391558	1	49	0.0	-48.94	378.35	8.12	-40.82
CC1=CN2C=C(C(=O)N3CCN(C4=CC=C(C(=O)[O-])C=[NH+]4)CC3)SC2=N1	REAL300004391559	1	43	0.0	-48.69	358.58	7.89	-40.80
O=C([O-])C1=CC=C(N2CCN(C(=O)C(O)C3=CC=CC(Cl)=C3)CC2)[NH+]=C1	REAL300004391560	1	44	0.0	-50.26	362.43	6.64	-43.62
CCC(C(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1)C1=CC=CC(Cl)=C1	REAL300004391561	1	49	0.0	-49.15	395.37	9.99	-39.16
CC1=CC=C2SC(C(=O)N3CCN(C4=CC=C(C(=O)[O-])C=[NH+]4)CC3)CC2=C1	REAL300004391562	1	48	0.0	-46.82	387.85	9.93	-36.89
O=C([O-])C1=CC=C(N2CCN(C(=O)CC3=CC=C(C4CCC4)C=C3)CC2)[NH+]=C1	REAL300004391563	1	53	0.0	-47.56	409.77	11.03	-36.53
O=C([O-])C1=CC=C(N2CCN(C(=O)CCC3=CON=C3)CC2)[NH+]=C1	REAL300004391564	1	42	0.0	-48.94	340.36	6.64	-42.30
O=C([O-])C1=CC=C(N2CCN(C(=O)C3=CC=NC(C4=CC=CC=C4)=N3)CC2)[NH+]=C1	REAL300004391565	1	48	0.0	-44.79	385.78	9.45	-35.34
CC1=CC(C2CC2)=NC=C1C(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004391566	1	49	0.0	-44.84	382.89	8.22	-36.62
O=C([O-])C1=CC=C(N2CCN(C(=O)C3C4CC3(C3=CC=CC=N3)CC4)CC2)[NH+]=C1	REAL300004391567	1	53	0.0	-46.47	400.29	10.20	-36.27
O=C([O-])C1=CC=C(N2CCN(C(=O)C3C4CCOCC43)CC2)[NH+]=C1	REAL300004391568	1	45	0.0	-44.91	347.07	6.34	-38.57
O=C([O-])C1=CC=C(N2CCN(C(=O)[C@@H]3C[C@H]3C3=CC=NC=C3)CC2)[NH+]=C1	REAL300004391569	1	46	0.0	-48.51	366.66	8.21	-40.30
CC1=C(C)C2=C(C=C(C(=O)N3CCN(C4=CC=C(C(=O)[O-])C=[NH+]4)CC3)N2)O1	REAL300004391570	1	47	0.0	-49.76	373.25	7.45	-42.31
CC1=C(Cl)C=C2NC(C(=O)N3CCN(C4=CC=C(C(=O)[O-])C=[NH+]4)CC3)=CC2=C1	REAL300004391571	1	47	0.0	-46.79	385.26	8.97	-37.82
COC1=CC=C2C=C(C(=O)N3CCN(C4=CC=C(C(=O)[O-])C=[NH+]4)CC3)N(C)C2=C1	REAL300004391572	1	51	0.0	-49.32	397.16	8.22	-41.10
COCC1=NC=C(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C(=O)N1	REAL300004391573	1	46	0.0	-53.57	377.63	3.58	-49.99
CC1=CC=C(C(C)CC(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C=C1	REAL300004391574	1	52	0.0	-45.64	400.26	10.38	-35.26
CN1N=C(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C=C1C(F)(F)F	REAL300004391575	1	43	0.0	-44.87	357.81	6.56	-38.31
CCC1=C(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C=C(C)O1	REAL300004391576	1	46	0.0	-44.98	364.85	7.90	-37.08
O=C([O-])C1=CC=C(N2CCN(C(=O)C3=CN(C4CC4(F)F)N=C3)CC2)[NH+]=C1	REAL300004391577	1	44	0.0	-48.35	362.35	6.78	-41.57
O=C([O-])C1=CC=C(N2CCN(C(=O)C3=CC=C(Cl)N3)CC2)[NH+]=C1	REAL300004391578	1	38	0.0	-45.16	320.31	6.15	-39.01
CC1=C(C)NC(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)=C1	REAL300004391579	1	44	0.0	-47.80	345.52	6.95	-40.85
CC1=CC=C(C)C(C(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C(C)C)=C1	REAL300004391580	1	58	0.0	-47.84	430.18	11.07	-36.77
CN1N=NC2=CC=CC(C(=O)N3CCN(C4=CC=C(C(=O)[O-])C=[NH+]4)CC3)=C21	REAL300004391581	1	45	0.0	-53.09	358.42	5.72	-47.37
O=C([O-])C1=CC=C(N2CCN(C(=O)C3=CN=C(C4CCOC4)S3)CC2)[NH+]=C1	REAL300004391582	1	47	0.0	-48.63	381.10	5.32	-43.31
CN1C=CC([C@@H]2C[C@H]2C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)=N1	REAL300004391583	1	47	0.0	-50.97	376.47	7.72	-43.25
CC(C(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1)=C1CC1	REAL300004391584	1	41	0.0	-45.35	330.69	7.49	-37.86
O=C([O-])C1=CC=C(N2CCN(C(=O)C3=C(C4CC4)OC=N3)CC2)[NH+]=C1	REAL300004391585	1	43	0.0	-43.84	345.25	5.68	-38.16
CCC1=CC(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)=C(C)O1	REAL300004391586	1	46	0.0	-45.32	365.05	7.93	-37.39
CN1C=CC(C2=CC(C(=O)N3CCN(C4=CC=C(C(=O)[O-])C=[NH+]4)CC3)=NO2)=N1	REAL300004391587	1	46	0.0	-46.99	380.09	6.84	-40.15
CCC(F)(F)C(C)(C)C(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004391588	1	48	0.0	-52.55	355.78	7.40	-45.15
O=C([O-])C1=CC=C(N2CCN(C(=O)COCCC3=CC=CS3)CC2)[NH+]=C1	REAL300004391589	1	47	0.0	-49.48	390.21	8.73	-40.75
COC(C(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1)C1CCCOC1	REAL300004391590	1	51	0.0	-50.32	375.71	6.18	-44.14
O=C([O-])C1=CC=C(N2CCN(C(=O)[C@@H]3[C@H]4C[C@]3(C3=CC=CC=C3)CC4)CC2)[NH+]=C1	REAL300004391591	1	54	0.0	-47.04	407.24	11.02	-36.02
CN1C=CC2=CC(C(=O)N3CCN(C4=CC=C(C(=O)[O-])C=[NH+]4)CC3)=CC=C21	REAL300004391592	1	47	0.0	-46.77	373.31	9.18	-37.59
O=C([O-])C1=CC=C(N2CCN(C(=O)C3=C(F)C=C4OC=CC4=C3)CC2)[NH+]=C1	REAL300004391593	1	43	0.0	-49.10	353.07	7.83	-41.27
CCC(C)(C)CCCC(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004391594	1	54	0.0	-45.51	396.41	9.19	-36.32
CC1=CC=C([C@@H]2C[C@H]2C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C=C1	REAL300004391595	1	50	0.0	-46.69	392.77	10.43	-36.26
CC1=C(C)C2=CC(C(=O)N3CCN(C4=CC=C(C(=O)[O-])C=[NH+]4)CC3)=CC=C2N=N1	REAL300004391596	1	50	0.0	-51.16	389.00	7.67	-43.49
O=C([O-])C1=CC=C(N2CCN(C(=O)C3CCCNS3(=O)=O)CC2)[NH+]=C1	REAL300004391597	1	45	0.0	-50.98	358.48	2.02	-48.96
CC1OC2=CC=C(C(=O)N3CCN(C4=CC=C(C(=O)[O-])C=[NH+]4)CC3)C=C2C1C	REAL300004391598	1	51	0.0	-46.73	393.00	8.55	-38.18
COC1=CC=C2C(CC(=O)N3CCN(C4=CC=C(C(=O)[O-])C=[NH+]4)CC3)=CNC2=C1	REAL300004391599	1	51	0.0	-52.30	405.32	7.79	-44.51
CCCC1=CC(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)=C(C)O1	REAL300004391600	1	49	0.0	-44.87	387.65	8.71	-36.16
CN1C=CC2=CC=NC(C(=O)N3CCN(C4=CC=C(C(=O)[O-])C=[NH+]4)CC3)=C21	REAL300004391601	1	46	0.0	-47.79	368.03	7.18	-40.61
O=C([O-])C1=CC=C(N2CCN(C(=O)C3=C(C4CCC4)OC=N3)CC2)[NH+]=C1	REAL300004391602	1	46	0.0	-43.56	359.37	6.21	-37.35
O=C([O-])C1=CC=C(N2CCN(C(=O)[C@@H]3CC[C@H]4C[C@@H]3CO4)CC2)[NH+]=C1	REAL300004391603	1	48	0.0	-48.40	351.37	6.37	-42.03
CC(C)(C)C1=CN=CC(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)=C1	REAL300004391604	1	51	0.0	-45.17	389.08	7.80	-37.37
O=C([O-])C1=CC=C(N2CCN(C(=O)C3CCCC34CCOCC4)CC2)[NH+]=C1	REAL300004391605	1	54	0.0	-44.86	384.97	7.77	-37.09
O=C([O-])C1=CC=C(N2CCN(C(=O)C3=CC4=NC=CC=C4N=C3)CC2)[NH+]=C1	REAL300004391606	1	44	0.0	-49.30	355.89	5.86	-43.44
CC1=C(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)N=CS1	REAL300004391607	1	39	0.0	-42.64	320.49	6.07	-36.57
CC1(C)CC(C)(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C1	REAL300004391608	1	49	0.0	-45.75	358.56	7.86	-37.89
CC(C)C1=C(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)N(C)N=C1	REAL300004391609	1	49	0.0	-46.67	388.21	7.25	-39.42
O=C([O-])C1=CC=C(N2CCN(C(=O)C3=CN(CC4CC(=O)C4)N=N3)CC2)[NH+]=C1	REAL300004391610	1	48	0.0	-50.62	389.34	6.32	-44.30
O=C([O-])C1=CC=C(N2CCN(C(=O)C3=CSC4=NC=CN34)CC2)[NH+]=C1	REAL300004391611	1	40	0.0	-50.36	340.82	7.15	-43.21
O=C([O-])C1=CC=C(N2CCN(C(=O)CC3=CC4=CC=CN=C4C=C3)CC2)[NH+]=C1	REAL300004391612	1	48	0.0	-53.35	385.10	8.81	-44.54
CSC(C(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1)C(C)C	REAL300004391613	1	46	0.0	-44.04	355.78	7.57	-36.47
O=C([O-])C1=CC=C(N2CCN(C(=O)C3=CN=C(C4CCC4)NC3=O)CC2)[NH+]=C1	REAL300004391614	1	49	0.0	-52.70	390.81	6.44	-46.26
CN1N=C(C2CCC2)C=C1C(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004391615	1	50	0.0	-47.39	384.08	7.71	-39.68
CC1=CC(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)=CC(C)=N1	REAL300004391616	1	45	0.0	-47.61	356.67	6.83	-40.78
CC1CCCN2C(CC(=O)N3CCN(C4=CC=C(C(=O)[O-])C=[NH+]4)CC3)=CN=C12	REAL300004391617	1	53	0.0	-54.61	407.20	8.98	-45.63
CC1=NC2=C(C(=O)N3CCN(C4=CC=C(C(=O)[O-])C=[NH+]4)CC3)C=CN2C(C)=C1	REAL300004391618	1	49	0.0	-54.01	388.71	9.34	-44.67
CC(C(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1)C1=CC=C(F)C=C1	REAL300004391619	1	46	0.0	-49.10	364.07	8.87	-40.23
O=C([O-])C1=CC=C(N2CCN(C(=O)C3CCCC4=NC=NN43)CC2)[NH+]=C1	REAL300004391620	1	46	0.0	-47.84	359.41	7.72	-40.12
O=C([O-])C1=CC=C(N2CCN(C(=O)CC3(O)CCCOC3)CC2)[NH+]=C1	REAL300004391621	1	48	0.0	-48.71	360.16	4.63	-44.08
CC(C)(OCC(F)(F)F)C(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004391622	1	46	0.0	-45.61	365.86	6.47	-39.14
O=C([O-])C1=CC=C(N2CCN(C(=O)[C@@H]3CCC[C@H]3C(F)(F)F)CC2)[NH+]=C1	REAL300004391623	1	46	0.0	-47.01	361.27	8.26	-38.75
CC1CC(C)(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C1	REAL300004391624	1	46	0.0	-45.36	344.41	7.67	-37.69
O=C([O-])C1=CC=C(N2CCN(C(=O)C3=CC4=CC=C(Cl)C=C4OC3)CC2)[NH+]=C1	REAL300004391625	1	46	0.0	-45.79	386.59	8.61	-37.18
CCOC1=CC=C(CC(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)N=C1	REAL300004391626	1	49	0.0	-51.93	388.88	7.05	-44.88
CC1=C(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C2=CC=CC=C2N=C1	REAL300004391627	1	48	0.0	-46.91	383.20	8.59	-38.32
COCC1(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)CCCO1	REAL300004391628	1	48	0.0	-40.89	361.00	5.36	-35.53
CC1=C(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C2=NC=CC=C2C=C1	REAL300004391629	1	48	0.0	-47.63	383.91	8.58	-39.05
CC1(C)C2CCC1(C(=O)N1CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC1)CC2	REAL300004391630	1	53	0.0	-44.95	371.12	8.68	-36.27
O=C([O-])C1=CC=C(N2CCN(C(=O)C(O)C3=CC=C(C4CC4)C=C3)CC2)[NH+]=C1	REAL300004391631	1	51	0.0	-47.79	394.91	8.25	-39.54
CCC1=CNC=C1C(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004391632	1	44	0.0	-47.90	346.23	6.74	-41.16
COC1=CC(F)=C(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C(F)=C1	REAL300004391633	1	44	0.0	-46.22	365.46	6.98	-39.24
C#CC1(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)CCCC1	REAL300004391634	1	45	0.0	-44.36	345.66	7.90	-36.46
CN1C=CC(C(C)(C)C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)=N1	REAL300004391635	1	49	0.0	-53.21	371.61	6.93	-46.28
CC1=CN(C(C)C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)N=C1	REAL300004391636	1	46	0.0	-50.50	362.84	6.73	-43.77
CCN1C=C(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)N=N1	REAL300004391637	1	42	0.0	-43.99	338.68	5.18	-38.81
O=C([O-])C1=CC=C(N2CCN(C(=O)[C@@H]3CSC(C4=CC=CC=C4)=N3)CC2)[NH+]=C1	REAL300004391638	1	48	0.0	-51.31	394.05	7.79	-43.52
CCC1=NN(C)C(CC)=C1C(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004391639	1	52	0.0	-47.86	410.36	7.90	-39.96
O=C([O-])C1=CC=C(N2CCN(C(=O)C3(N4C=CN=N4)CC3)CC2)[NH+]=C1	REAL300004391640	1	43	0.0	-44.73	348.66	5.90	-38.83
O=C([O-])C1=CC=C(N2CCN(C(=O)C34CCC(CC3)CC4)CC2)[NH+]=C1	REAL300004391641	1	50	0.0	-46.06	355.45	8.21	-37.85
O=C([O-])C1=CC=C(N2CCN(C(=O)C3=CC4=NC=NN4C=C3)CC2)[NH+]=C1	REAL300004391642	1	42	0.0	-50.63	345.98	8.02	-42.61
O=C([O-])C1=CC=C(N2CCN(C(=O)C3=CC=NS3)CC2)[NH+]=C1	REAL300004391643	1	36	0.0	-46.10	303.86	5.06	-41.04
COC1=CC(C)=C2C=C(C(=O)N3CCN(C4=CC=C(C(=O)[O-])C=[NH+]4)CC3)NC2=C1	REAL300004391644	1	51	0.0	-47.39	400.06	7.78	-39.61
CN1N=CC2=C(C(=O)N3CCN(C4=CC=C(C(=O)[O-])C=[NH+]4)CC3)N=CN=C21	REAL300004391645	1	44	0.0	-47.06	358.61	7.06	-40.00
O=C([O-])C1=CC=C(N2CCN(C(=O)C3CCOC4(CCOCC4)C3)CC2)[NH+]=C1	REAL300004391646	1	55	0.0	-49.46	401.52	6.23	-43.23
O=C([O-])C1=CC=C(N2CCN(C(=O)C3=CC4=C(SC=C4)S3)CC2)[NH+]=C1	REAL300004391647	1	40	0.0	-45.31	345.96	7.82	-37.49
CC1=CC=C(Cl)C(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)=C1	REAL300004391648	1	43	0.0	-46.48	355.68	8.58	-37.90
CCC(CCOC)C(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004391649	1	49	0.0	-48.57	368.71	6.09	-42.48
CN1N=CC=C1CC(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004391650	1	43	0.0	-54.18	344.23	5.96	-48.22
COC1=CC(C)=C2C=C(C(=O)N3CCN(C4=CC=C(C(=O)[O-])C=[NH+]4)CC3)OC2=C1	REAL300004391651	1	50	0.0	-44.81	397.91	8.18	-36.63
CCC(CC(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1)CC1=CC=CC=C1	REAL300004391652	1	55	0.0	-46.53	418.20	11.07	-35.46
CCC1=C(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)N=CS1	REAL300004391653	1	42	0.0	-42.33	341.24	6.85	-35.48
CC(C)=CCC1=CC(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)=CC=C1O	REAL300004391654	1	54	0.0	-47.11	419.48	8.11	-39.00
CC1=C(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C2=CC=CC=C2N1C	REAL300004391655	1	50	0.0	-46.96	396.57	9.79	-37.17
O=C([O-])C1=CC=C(N2CCN(C(=O)C3=CN=C4SC=CN34)CC2)[NH+]=C1	REAL300004391656	1	40	0.0	-49.51	334.64	6.91	-42.60
CC1=NC=C(CCC(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)S1	REAL300004391657	1	45	0.0	-47.34	372.11	7.19	-40.15
CC1(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)CC2=CC=CC=C2C1	REAL300004391658	1	50	0.0	-47.41	377.14	9.57	-37.84
CC(C(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1)C1=CC=C(F)C(Cl)=C1	REAL300004391659	1	46	0.0	-51.29	383.10	9.42	-41.87
CC1=CC=CC2=C(C(=O)N3CCN(C4=CC=C(C(=O)[O-])C=[NH+]4)CC3)N=CC=C12	REAL300004391660	1	48	0.0	-46.45	381.70	8.36	-38.09
CCCN1C=CC(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)=N1	REAL300004391661	1	46	0.0	-44.82	364.59	7.40	-37.42
CCC(C)N1N=CC=C1C(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004391662	1	49	0.0	-46.75	376.95	7.35	-39.40
O=C([O-])C1=CC=C(N2CCN(C(=O)C3=CN=CC4=CC=C(F)C=C43)CC2)[NH+]=C1	REAL300004391663	1	45	0.0	-48.21	365.40	8.09	-40.12
C[C@H](CC(F)(F)F)C(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004391664	1	42	0.0	-45.44	334.25	6.82	-38.62
CCN1C=CC=C1C(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004391665	1	44	0.0	-44.82	342.03	7.72	-37.10
CC1=C(O)C=CC(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)=C1C	REAL300004391666	1	47	0.0	-46.58	365.00	5.89	-40.69
CCC(=O)N1CSC[C@H]1C(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004391667	1	48	0.0	-51.66	383.30	6.57	-45.09
O=C([O-])C1=CC=C(N2CCN(C(=O)[C@@H]3C[C@@H]4[C@H](C3)C4(F)F)CC2)[NH+]=C1	REAL300004391668	1	44	0.0	-47.82	344.06	8.10	-39.72
O=C([O-])C1=CC=C(N2CCN(C(=O)C3=CC4=C(CCCC4)O3)CC2)[NH+]=C1	REAL300004391669	1	47	0.0	-44.33	363.91	8.36	-35.97
O=C([O-])C1=CC=C(N2CCN(C(=O)C3=CC=C(C4=CNN=C4)C=C3)CC2)[NH+]=C1	REAL300004391670	1	47	0.0	-51.17	374.54	7.33	-43.84
CC1=CC(F)=CC=C1C(O)C(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004391671	1	47	0.0	-48.62	374.15	5.82	-42.80
COCC1=NOC(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)=C1	REAL300004391672	1	43	0.0	-45.04	349.77	4.64	-40.40
N#CC1(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)CC12CCOCC2	REAL300004391673	1	49	0.0	-49.36	382.50	6.93	-42.43
O=C([O-])C1=CC=C(N2CCN(C(=O)[C@@H]3CCO[C@H]3C3=CC=CN=C3)CC2)[NH+]=C1	REAL300004391674	1	50	0.0	-49.34	387.63	6.82	-42.52
COC1=C(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C2=NC=CC=C2C=C1	REAL300004391675	1	49	0.0	-50.05	393.54	7.40	-42.65
N#CC1(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)CC12CCC2	REAL300004391676	1	45	0.0	-48.97	361.25	8.17	-40.80
O=C([O-])C1=CC=C(N2CCN(C(=O)C3(C(F)(F)F)CC4(CCC4)C3)CC2)[NH+]=C1	REAL300004391677	1	50	0.0	-44.93	383.64	8.94	-35.99
O=C([O-])C1=CC=C(N2CCN(C(=O)C(F)(F)C3=CC=CN=C3)CC2)[NH+]=C1	REAL300004391678	1	42	0.0	-45.99	346.17	6.61	-39.38
O=C([O-])C1=CC=C(N2CCN(C(=O)C3CC4(C3)CCOC4)CC2)[NH+]=C1	REAL300004391679	1	48	0.0	-47.44	364.82	6.49	-40.95
COCC1(CC(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)CCOCC1	REAL300004391680	1	54	0.0	-45.00	395.48	5.96	-39.04
CCC(O)(C(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1)C1=CC=CC=C1	REAL300004391681	1	50	0.0	-45.07	369.89	6.74	-38.33
O=C([O-])C1=CC=C(N2CCN(C(=O)C3=CC=C4CCCC4=N3)CC2)[NH+]=C1	REAL300004391682	1	46	0.0	-42.84	359.14	8.34	-34.50
O=C([O-])C1=CC=C(N2CCN(C(=O)C3=COC4=C3CCCC4)CC2)[NH+]=C1	REAL300004391683	1	47	0.0	-47.70	364.58	8.22	-39.48
CC(C)(C)C1=NOC(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)=C1	REAL300004391684	1	48	0.0	-43.79	377.47	7.38	-36.41
CCC1(CC)CC(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C1	REAL300004391685	1	52	0.0	-45.59	383.84	8.94	-36.65
O=C([O-])C1=CC=C(N2CCN(C(=O)CN3N=CN=N3)CC2)[NH+]=C1	REAL300004391686	1	38	0.0	-55.96	314.30	4.56	-51.40
O=C([O-])C1=CC=C(N2CCN(C(=O)C3=CC4=C(C=C3Cl)OCO4)CC2)[NH+]=C1	REAL300004391687	1	43	0.0	-46.89	361.66	6.62	-40.27
CC(C)C1=C(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)N=C2CCCCN21	REAL300004391688	1	56	0.0	-47.82	420.77	9.11	-38.71
CC1=NC2=NC=NN2C(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)=C1	REAL300004391689	1	44	0.0	-55.97	362.38	9.03	-46.94
CC1(C)[C@@H]2C[C@@H](C(=O)N3CCN(C4=CC=C(C(=O)[O-])C=[NH+]4)CC3)C[C@@H]21	REAL300004391690	1	50	0.0	-46.41	367.60	8.77	-37.64
O=C([O-])C1=CC=C(N2CCN(C(=O)[C@@H]3C[C@H]3C3=CC=CC=N3)CC2)[NH+]=C1	REAL300004391691	1	46	0.0	-50.00	366.73	7.94	-42.06
CC1=CC(C2CCC2)=NC=C1C(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004391692	1	52	0.0	-44.72	399.07	8.78	-35.94
CC(=O)N1CSC[C@H]1C(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004391693	1	45	0.0	-51.64	361.22	5.68	-45.96
COC1=CC=CC2=C1CC(C(=O)N1CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC1)CO2	REAL300004391694	1	52	0.0	-48.42	401.20	7.48	-40.94
CC(C)=CCCC(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004391695	1	46	0.0	-45.53	357.64	8.22	-37.31
CC1=C2C=C(C(=O)N3CCN(C4=CC=C(C(=O)[O-])C=[NH+]4)CC3)NC2=CC=C1F	REAL300004391696	1	47	0.0	-49.18	375.93	8.52	-40.66
COC1=CC=NC=C1C(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004391697	1	43	0.0	-47.86	343.41	5.41	-42.45
O=C([O-])C1=CC=C(N2CCN(C(=O)C3=NN4CCNC(=O)C4=C3)CC2)[NH+]=C1	REAL300004391698	1	45	0.0	-53.66	361.21	3.41	-50.25
CC1=CC2=NC=CN=C2C=C1C(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004391699	1	47	0.0	-47.68	373.44	6.69	-40.99
CC1=C2C=C(C(=O)N3CCN(C4=CC=C(C(=O)[O-])C=[NH+]4)CC3)NC2=CC=C1Cl	REAL300004391700	1	47	0.0	-48.13	384.62	8.92	-39.21
CC1=C(C)OC(CCC(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)=N1	REAL300004391701	1	48	0.0	-48.50	383.97	5.40	-43.10
O=C([O-])C1=CC=C(N2CCN(C(=O)C3=C4CCCC4=NNC3=O)CC2)[NH+]=C1	REAL300004391702	1	46	0.0	-53.55	368.33	4.96	-48.59
O=C([O-])C1=CC=C(N2CCN(C(=O)C3=CC=C(C4=CSC=C4)N=C3)CC2)[NH+]=C1	REAL300004391703	1	46	0.0	-49.64	381.22	8.19	-41.45
O=C([O-])C1=CC=C(N2CCN(C(=O)C[C@@H]3CCC[C@H](C4CC4)O3)CC2)[NH+]=C1	REAL300004391704	1	54	0.0	-47.11	410.85	9.70	-37.41
O=C([O-])C1=CC=C(N2CCN(C(=O)C3=CC=C(CC4CCC4)C=C3)CC2)[NH+]=C1	REAL300004391705	1	53	0.0	-45.35	409.91	10.93	-34.42
O=C([O-])C1=CC=C(N2CCN(C(=O)C=CC3=CC4=CC=CN=C4C=C3)CC2)[NH+]=C1	REAL300004391706	1	49	0.0	-50.41	393.92	9.29	-41.12
CC1(C)CC(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)CC(C)(C)O1	REAL300004391707	1	56	0.0	-47.05	411.04	8.33	-38.72
O=C([O-])C1=CC=C(N2CCN(C(=O)C34OC5C6COCC5C3C64)CC2)[NH+]=C1	REAL300004391708	1	48	0.0	-47.26	366.62	5.52	-41.74
O=C([O-])C1=CC=C(N2CCN(C(=O)C3(C4CCCO4)CCOCC3)CC2)[NH+]=C1	REAL300004391709	1	55	0.0	-47.33	390.63	5.62	-41.71
O=C([O-])C1=CC=C(N2CCN(C(=O)CCCCC3=CC=CC(O)=C3)CC2)[NH+]=C1	REAL300004391710	1	53	0.0	-48.26	419.40	7.95	-40.31
CC1=NC=C(CC(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)S1	REAL300004391711	1	42	0.0	-50.51	350.68	6.41	-44.10
CCC1=NC=C(Cl)C(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)=N1	REAL300004391712	1	44	0.0	-43.29	364.69	7.39	-35.90
CC1=CC2=C(C=C(C(=O)N3CCN(C4=CC=C(C(=O)[O-])C=[NH+]4)CC3)N2)S1	REAL300004391713	1	44	0.0	-48.04	361.84	7.74	-40.30
CC12CC(C(=O)N3CCN(C4=CC=C(C(=O)[O-])C=[NH+]4)CC3)(C1)C(C)(C)O2	REAL300004391714	1	51	0.0	-48.78	372.66	6.83	-41.95
CC(C)(C(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1)N1C=NN=N1	REAL300004391715	1	44	0.0	-62.85	338.52	5.42	-57.43
CC(C)(C(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1)C1=CN=CN=C1	REAL300004391716	1	47	0.0	-44.19	350.42	7.02	-37.17
O=C([O-])C1=CC=C(N2CCN(C(=O)C3(C4CCCO4)CCCC3)CC2)[NH+]=C1	REAL300004391717	1	54	0.0	-41.74	381.27	8.29	-33.45
COCC1(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)CC=CC1	REAL300004391718	1	48	0.0	-48.84	362.65	6.35	-42.49
CCCC(CC)CC(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004391719	1	51	0.0	-45.03	379.94	8.86	-36.17
O=C([O-])C1=CC=C(N2CCN(C(=O)C3=COC4=C3CSC4)CC2)[NH+]=C1	REAL300004391720	1	42	0.0	-49.80	347.31	7.16	-42.64
CC1=CC=C2OC=C(C(=O)N3CCN(C4=CC=C(C(=O)[O-])C=[NH+]4)CC3)C2=C1	REAL300004391721	1	46	0.0	-49.88	369.20	8.59	-41.29
O=C([O-])C1=CC=C(N2CCN(C(=O)C3=CC=C4SCCCC4=C3)CC2)[NH+]=C1	REAL300004391722	1	48	0.0	-45.67	382.24	9.61	-36.06
O=C([O-])C1=CC=C(N2CCN(C(=O)C3=CC=C4SCCCCC4=C3)CC2)[NH+]=C1	REAL300004391723	1	51	0.0	-45.48	399.33	10.22	-35.26
CC(C)=CCC1=CC(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)=CC=C1F	REAL300004391724	1	53	0.0	-46.99	415.03	10.74	-36.25
O=C([O-])C1=CC=C(N2CCN(C(=O)C3=CC4=C(C=C(Cl)S4)N3)CC2)[NH+]=C1	REAL300004391725	1	41	0.0	-47.37	357.01	7.55	-39.82
O=C([O-])C1=CC=C(N2CCN(C(=O)C3=CC=NC(C4=CC=CN=C4)=N3)CC2)[NH+]=C1	REAL300004391726	1	47	0.0	-44.55	380.58	7.66	-36.89
O=C([O-])C1=CC=C(N2CCN(C(=O)CC3=CC4=CC=CC=C4N=C3)CC2)[NH+]=C1	REAL300004391727	1	48	0.0	-53.47	385.19	8.82	-44.65
CC1=CC=C2C(C(=O)N3CCN(C4=CC=C(C(=O)[O-])C=[NH+]4)CC3)=COC2=C1	REAL300004391728	1	46	0.0	-49.57	369.18	8.59	-40.98
CC(C)(C)C1=NN(CC(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)N=N1	REAL300004391729	1	50	0.0	-55.57	398.02	6.02	-49.55
O=C([O-])C1=CC=C(N2CCN(C(=O)C3=NN(C4CC4(F)F)C=C3)CC2)[NH+]=C1	REAL300004391730	1	44	0.0	-47.41	364.63	7.52	-39.89
COCC1=C(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)OC=C1	REAL300004391731	1	44	0.0	-45.98	352.64	5.47	-40.51
O=C([O-])C1=CC=C(N2CCN(C(=O)C3=COC4=CC(F)=CC(F)=C34)CC2)[NH+]=C1	REAL300004391732	1	43	0.0	-51.66	358.62	8.02	-43.64
O=C([O-])C1=CC=C(N2CCN(C(=O)C3=CN(CCCF)N=N3)CC2)[NH+]=C1	REAL300004391733	1	45	0.0	-46.78	367.12	6.11	-40.67
CN1N=CC2=C1SC(C(=O)N1CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC1)=C2	REAL300004391734	1	43	0.0	-48.72	358.05	6.42	-42.30
O=C([O-])C1=CC=C(N2CCN(C(=O)C3=CN=C(C4CCOCC4)N=C3)CC2)[NH+]=C1	REAL300004391735	1	52	0.0	-47.46	403.98	6.02	-41.44
O=C([O-])C1=CC=C(N2CCN(C(=O)C3CC4C=CCC(C4)C3)CC2)[NH+]=C1	REAL300004391736	1	51	0.0	-44.64	372.56	9.18	-35.46
COC1=CN=CC(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)=C1	REAL300004391737	1	43	0.0	-46.59	344.03	4.92	-41.67
CN1C=CN=C1[C@@H]1OCC[C@H]1C(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004391738	1	51	0.0	-50.31	394.27	6.72	-43.59
CC(C)[N@@H+]1CCCC(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=N3)CC2)C1	REAL300004391739	0	54	0.0	-67.01	388.26	8.80	-58.21
CC(C)[N@H+]1CCCC(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=N3)CC2)C1	REAL300004391739	1	54	0.0	-69.79	388.33	8.83	-60.96
C[N@@H+]1CC(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=N3)CC2)C(C(F)(F)F)C1	REAL300004391740	0	48	0.0	-79.82	370.04	7.66	-72.16
C[N@H+]1CC(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=N3)CC2)C(C(F)(F)F)C1	REAL300004391740	1	48	0.0	-84.37	367.83	7.24	-77.13
C[C@@H]1[C@@H](C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C1(F)F	REAL300004391741	1	40	0.0	-46.75	326.56	6.97	-39.78
COC1=CC=C(C(C)C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C=C1F	REAL300004391742	1	50	0.0	-53.58	396.18	8.24	-45.34
COC(C(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1)C1CC(F)(F)C1	REAL300004391743	1	47	0.0	-52.55	365.09	7.08	-45.47
O=C([O-])C1=CC=C(N2CCN(C(=O)COC3CCCOC3)CC2)[NH+]=C1	REAL300004391744	1	48	0.0	-49.58	371.53	6.09	-43.49
CN1CCC2=CC(CC(=O)N3CCN(C4=CC=C(C(=O)[O-])C=[NH+]4)CC3)=CC=C21	REAL300004391746	1	52	0.0	-49.60	404.75	8.28	-41.32
CC(C)(C)C1(C)CC(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C1	REAL300004391747	1	55	0.0	-44.90	390.56	9.03	-35.87
CC1=CC(CCC(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)=NN1C	REAL300004391748	1	49	0.0	-47.69	387.68	7.39	-40.30
O=C([O-])C1=CC=C(N2CCN(C(=O)C3C=CCC3)CC2)[NH+]=C1	REAL300004391749	1	41	0.0	-44.77	315.96	7.24	-37.53
O=C([O-])C1=CC=C(N2CCN(C(=O)C3=CC=CC=C3C(F)F)CC2)[NH+]=C1	REAL300004391750	1	43	0.0	-46.06	348.07	8.19	-37.87
O=C([O-])C1=CC=C(N2CCN(C(=O)C3=CC(C4=CC=CN=C4)=NO3)CC2)[NH+]=C1	REAL300004391751	1	45	0.0	-46.66	369.86	6.74	-39.92
O=C([O-])C1=CC=C(N2CCN(C(=O)C(O)C3CCCCCC3)CC2)[NH+]=C1	REAL300004391752	1	53	0.0	-46.29	378.51	6.86	-39.43
CCC1=C(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C=NN1CC	REAL300004391753	1	49	0.0	-45.71	383.46	7.23	-38.48
O=C([O-])C1=CC=C(N2CCN(C(=O)C(O)C3=CC(F)=CC(F)=C3)CC2)[NH+]=C1	REAL300004391754	1	44	0.0	-48.90	358.84	6.24	-42.66
CCC(CC(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1)C1CC1	REAL300004391755	1	49	0.0	-44.98	371.76	8.97	-36.01
O=C([O-])C1=CC=C(N2CCN(C(=O)CC(C3=CC=CC=C3)C(F)F)CC2)[NH+]=C1	REAL300004391756	1	49	0.0	-44.54	387.95	9.75	-34.79
O=C([O-])C1=CC=C(N2CCN(C(=O)C3=CC=C4CCOCC4=C3)CC2)[NH+]=C1	REAL300004391757	1	48	0.0	-46.95	373.31	7.51	-39.44
CC(=CC1CC1)C(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004391758	1	44	0.0	-45.37	339.31	7.88	-37.49
CCOCC1=NC(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)=CS1	REAL300004391759	1	46	0.0	-42.45	380.78	5.97	-36.48
CC1=C(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)N=NN1C1CCOC1	REAL300004391760	1	50	0.0	-45.36	389.36	5.31	-40.05
CC1=NN=C(CCC(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)N1C	REAL300004391761	1	48	0.0	-54.21	380.81	8.11	-46.10
O=C([O-])C1=CC=C(N2CCN(C(=O)C3CCC4=NN=NN4C3)CC2)[NH+]=C1	REAL300004391762	1	45	0.0	-54.33	352.43	5.49	-48.84
CC1=C2C=C(C(=O)N3CCN(C4=CC=C(C(=O)[O-])C=[NH+]4)CC3)NC2=CC(Cl)=C1	REAL300004391763	1	47	0.0	-46.81	387.41	9.00	-37.81
CC1=C(C)NC(CCC(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)=N1	REAL300004391764	1	49	0.0	-47.39	386.43	7.04	-40.35
O=C([O-])C1=CC=C(N2CCN(C(=O)CN3N=NN=C3C3CC3)CC2)[NH+]=C1	REAL300004391765	1	45	0.0	-61.09	365.73	6.27	-54.82
NC(=O)C1=CC=C(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C=C1Cl	REAL300004391766	1	44	0.0	-56.79	365.88	4.69	-52.10
O=C([O-])C1=CC=C(N2CCN(C(=O)C=CC3=NC4=CC=CC=C4N=C3)CC2)[NH+]=C1	REAL300004391767	1	48	0.0	-48.68	391.57	7.60	-41.08
CN1N=CC=C1C1=NNC=C1C(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004391768	1	47	0.0	-57.10	377.84	4.78	-52.32
CC1=CC=C(C(=O)C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C=C1	REAL300004391769	1	45	0.0	-46.89	367.40	8.07	-38.82
O=C([O-])C1=CC=C(N2CCN(C(=O)C(=O)C3=CC=C(Cl)C=C3)CC2)[NH+]=C1	REAL300004391770	1	42	0.0	-45.64	362.51	7.94	-37.70
O=C([O-])C1=CC=C(N2CCN(C(=O)C=CC3=CC=NC=N3)CC2)[NH+]=C1	REAL300004391771	1	42	0.0	-46.81	345.14	7.19	-39.62
CC(C)C1=NC(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)=CO1	REAL300004391772	1	45	0.0	-42.51	359.35	5.35	-37.16
CCC(C(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1)C1CCOCC1	REAL300004391773	1	53	0.0	-46.51	386.55	7.15	-39.36
O=C([O-])C1=CC=C(N2CCN(C(=O)C3=COC4=C(F)C=C(F)C=C34)CC2)[NH+]=C1	REAL300004391774	1	43	0.0	-49.49	361.16	8.08	-41.41
CCC1=CC=CC2=CC=C(C(=O)N3CCN(C4=CC=C(C(=O)[O-])C=[NH+]4)CC3)N=C21	REAL300004391775	1	51	0.0	-43.52	399.67	10.06	-33.46
C=CCC1(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)CC1	REAL300004391776	1	44	0.0	-45.79	348.10	8.01	-37.78
CC1(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)CCS(=O)(=O)CC1	REAL300004391777	1	49	0.0	-55.63	364.80	3.88	-51.75
CC(F)(F)C1=CC=CC=C1C(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004391778	1	46	0.0	-48.94	365.67	8.83	-40.11
C=CCC1(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)CC=CC1	REAL300004391779	1	48	0.0	-47.04	358.47	8.30	-38.74
O=C([O-])C1=CC=C(N2CCN(C(=O)C3=CON=C3C3CCC3)CC2)[NH+]=C1	REAL300004391780	1	46	0.0	-49.41	364.75	7.69	-41.72
O=C([O-])C1=CC=C(N2CCN(C(=O)C(F)CC3CCCC3)CC2)[NH+]=C1	REAL300004391781	1	49	0.0	-46.68	373.21	8.79	-37.89
CC1(C)CC(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C1C(F)(F)F	REAL300004391782	1	49	0.0	-47.62	381.41	8.72	-38.90
O=C([O-])C1=CC=C(N2CCN(C(=O)C34CCCC3CC(=O)CC4)CC2)[NH+]=C1	REAL300004391783	1	52	0.0	-50.67	371.48	7.74	-42.93
O=C([O-])C1=CC=C(N2CCN(C(=O)C3(C4CCCO4)CC3)CC2)[NH+]=C1	REAL300004391784	1	48	0.0	-42.62	362.67	7.24	-35.38
O=C([O-])C1=CC=C(N2CCN(C(=O)C3CC4(C3)CCCO4)CC2)[NH+]=C1	REAL300004391785	1	48	0.0	-45.71	360.50	6.62	-39.09
C[C@@H](CC(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1)C1=CC=C2OCOC2=C1	REAL300004391786	1	52	0.0	-50.02	404.85	8.34	-41.68
COCC1(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C=CCC1	REAL300004391787	1	48	0.0	-49.10	362.87	6.33	-42.77
O=C([O-])C1=CC=C(N2CCN(C(=O)C3(C(F)(F)F)CCCCO3)CC2)[NH+]=C1	REAL300004391788	1	47	0.0	-42.37	357.62	6.78	-35.59
O=C([O-])C1=CC=C(N2CCN(C(=O)[C@@H]3CCO[C@H]3C3=CC=C(F)C=C3)CC2)[NH+]=C1	REAL300004391789	1	51	0.0	-48.74	398.77	8.67	-40.07
CC1=NN(C(C)C)C(C)=C1C(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004391790	1	52	0.0	-47.38	409.74	8.00	-39.38
O=C([O-])C1=CC=C(N2CCN(C(=O)C3=CON=C3C3CCCO3)CC2)[NH+]=C1	REAL300004391791	1	47	0.0	-50.95	373.83	5.85	-45.10
O=C([O-])C1=CC=C(N2CCN(C(=O)CC3CCCC4(CCC4)O3)CC2)[NH+]=C1	REAL300004391792	1	54	0.0	-47.61	402.84	9.21	-38.40
COC1C[C@@H]2CC(C(=O)N3CCN(C4=CC=C(C(=O)[O-])C=[NH+]4)CC3)C[C@H]12	REAL300004391793	1	51	0.0	-47.80	381.38	7.42	-40.38
O=C([O-])C1=CC=C(N2CCN(C(=O)[C@H]3CCC4=CC=CC=C43)CC2)[NH+]=C1	REAL300004391794	1	47	0.0	-48.27	365.43	9.42	-38.85
CC1(C)C2CCC1(CC(=O)N1CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC1)CC2	REAL300004391795	1	56	0.0	-45.15	398.64	9.81	-35.34
O=C([O-])C1=CC=C(N2CCN(C(=O)CN3C=C(C4CCOC4)C=N3)CC2)[NH+]=C1	REAL300004391796	1	51	0.0	-56.15	401.08	6.46	-49.69
O=C([O-])C1=CC=C(N2CCN(C(=O)C3=C4C=CN=C4NC=C3)CC2)[NH+]=C1	REAL300004391797	1	43	0.0	-53.95	349.32	6.94	-47.01
O=C([O-])C1=CC=C(N2CCN(C(=O)C3=C4C=CNC4=NC=C3)CC2)[NH+]=C1	REAL300004391797	1	43	0.0	-49.89	346.02	6.72	-43.17
CC1=CC2=C(C(=O)N3CCN(C4=CC=C(C(=O)[O-])C=[NH+]4)CC3)C=CC=C2O1	REAL300004391798	1	46	0.0	-49.20	369.14	8.58	-40.62
O=C([O-])C1=CC=C(N2CCN(C(=O)C3CCC4(CCC4)CC3)CC2)[NH+]=C1	REAL300004391799	1	53	0.0	-45.83	388.02	9.46	-36.37
CCC1=CC2=C(OCC2)C(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)=C1	REAL300004391800	1	51	0.0	-47.76	400.17	8.79	-38.97
O=C([O-])C1=CC=C(N2CCN(C(=O)C3=C4C=CSC4=CC=C3)CC2)[NH+]=C1	REAL300004391801	1	43	0.0	-46.78	356.38	8.78	-38.00
O=C([O-])C1=CC=C(N2CCN(C(=O)C3=CC(C(F)(F)F)=CS3)CC2)[NH+]=C1	REAL300004391802	1	40	0.0	-48.73	348.23	7.40	-41.33
CC1(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)CC(F)C1	REAL300004391803	1	43	0.0	-46.09	327.62	6.89	-39.20
O=C([O-])C1=CC=C(N2CCN(C(=O)C3=CC=CC(OCC4CC4)=C3)CC2)[NH+]=C1	REAL300004391804	1	51	0.0	-48.52	400.55	9.15	-39.37
CSC1=CC=C(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C(Cl)=C1	REAL300004391805	1	44	0.0	-46.18	374.34	8.90	-37.28
CC(F)(F)C1=CC=CC(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)=C1	REAL300004391806	1	46	0.0	-47.85	372.80	8.94	-38.91
O=C([O-])C1=CC=C(N2CCN(C(=O)C3=CC=C4C=CSC4=C3)CC2)[NH+]=C1	REAL300004391807	1	43	0.0	-47.28	356.58	8.80	-38.48
CN1C=C(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C(C2=CC=NN2C)=N1	REAL300004391808	1	50	0.0	-56.98	401.72	6.30	-50.68
CC1CCC(C)(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C1	REAL300004391809	1	49	0.0	-45.51	357.11	7.94	-37.57
CCC1=C(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C(C)=CO1	REAL300004391810	1	46	0.0	-45.92	366.33	7.74	-38.18
CC1=NC=C2CC(C(=O)N3CCN(C4=CC=C(C(=O)[O-])C=[NH+]4)CC3)CCC2=N1	REAL300004391811	1	51	0.0	-50.06	395.07	7.96	-42.10
CC1=C(CC(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C(C(F)(F)F)=CO1	REAL300004391812	1	46	0.0	-48.71	383.83	8.19	-40.52
COC1=CC(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)=CC(C)=N1	REAL300004391813	1	46	0.0	-45.69	367.28	4.71	-40.98
O=C([O-])C1=CC=C(N2CCN(C(=O)C34CCCC3CCC4)CC2)[NH+]=C1	REAL300004391814	1	50	0.0	-46.31	358.66	8.42	-37.89
O=C([O-])C1=CC=C(N2CCN(C(=O)[C@@H]3OCCC[C@@H]3C3=CC=CC=C3)CC2)[NH+]=C1	REAL300004391815	1	54	0.0	-43.05	390.56	9.68	-33.37
O=C([O-])C1=CC=C(N2CCN(C(=O)[C@@H]3OCCC[C@H]3C3=CC=CC=C3)CC2)[NH+]=C1	REAL300004391816	1	54	0.0	-48.68	402.23	9.41	-39.27
CC1(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)CCCNS1(=O)=O	REAL300004391817	1	48	0.0	-45.99	359.58	2.40	-43.59
CCC1=NC=C2CC(C(=O)N3CCN(C4=CC=C(C(=O)[O-])C=[NH+]4)CC3)CCC2=N1	REAL300004391818	1	54	0.0	-49.93	416.69	8.57	-41.36
CCSC(C)C(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004391819	1	43	0.0	-48.58	343.76	7.22	-41.36
O=C([O-])C1=CC=C(N2CCN(C(=O)CC3COCCO3)CC2)[NH+]=C1	REAL300004391820	1	45	0.0	-49.73	348.96	5.37	-44.36
COCCC(C)(C)CC(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004391821	1	52	0.0	-45.20	385.05	6.89	-38.31
CC(C)(CC(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1)C(C)(F)F	REAL300004391822	1	48	0.0	-43.13	360.90	7.89	-35.24
CCC1(C)CC(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C1	REAL300004391823	1	49	0.0	-45.47	367.13	8.38	-37.09
O=C([O-])C1=CC=C(N2CCN(C(=O)CCC=CBr)CC2)[NH+]=C1	REAL300004391824	1	40	0.0	-46.32	339.75	7.49	-38.83
CC(CC(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1)C(F)F	REAL300004391825	1	42	0.0	-48.26	333.60	7.03	-41.23
CN1C=CC(C23CC(CC2)C3C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)=N1	REAL300004391826	1	54	0.0	-50.68	412.37	8.86	-41.82
CC1=CC(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)=C(C)C=N1	REAL300004391827	1	45	0.0	-46.28	355.10	6.95	-39.33
CC1=CC(F)=CC(C(C)C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)=C1	REAL300004391828	1	49	0.0	-50.35	385.49	9.55	-40.80
O=C([O-])C1=CC=C(N2CCN(C(=O)C3CCCC4=CC=NN43)CC2)[NH+]=C1	REAL300004391829	1	47	0.0	-46.30	362.99	7.00	-39.30
O=C([O-])C1=CC=C(N2CCN(C(=O)C3=CC=CC(C4CC4(F)F)=C3)CC2)[NH+]=C1	REAL300004391830	1	47	0.0	-49.79	376.70	9.55	-40.24
O=C([O-])C1=CC=C(N2CCN(C(=O)C3=CN=C4CCCC4=C3)CC2)[NH+]=C1	REAL300004391831	1	46	0.0	-45.89	359.98	7.43	-38.46
O=C([O-])C1=CC=C(N2CCN(C(=O)COC3=CC=CC=C3C(F)F)CC2)[NH+]=C1	REAL300004391832	1	47	0.0	-54.16	382.88	9.37	-44.79
CC1(C)CCOC1CC(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004391833	1	50	0.0	-48.50	375.84	7.10	-41.40
CC1=NC(C2CC2)=NC=C1C(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004391834	1	48	0.0	-46.39	380.53	7.61	-38.78
CCC1=NC=C(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C(C)=N1	REAL300004391835	1	47	0.0	-46.06	372.67	6.56	-39.50
O=C([O-])C1=CC=C(N2CCN(C(=O)CCCC3CCC3)CC2)[NH+]=C1	REAL300004391836	1	49	0.0	-45.97	375.19	9.08	-36.89
O=C([O-])C1=CC=C(N2CCN(C(=O)C3CC4CC3C3C4C3(F)F)CC2)[NH+]=C1	REAL300004391837	1	48	0.0	-49.79	364.40	8.88	-40.91
O=C([O-])C1=CC=C(N2CCN(C(=O)C3C4CC3(C3=CN=CS3)CC4)CC2)[NH+]=C1	REAL300004391838	1	50	0.0	-48.80	394.45	8.37	-40.43
O=C([O-])C1=CC=C(N2CCN(C(=O)C3CCC4(CC3)COCCO4)CC2)[NH+]=C1	REAL300004391839	1	55	0.0	-49.52	403.53	6.91	-42.61
O=C([O-])C1=CC=C(N2CCN(C(=O)[C@@H]3[C@H]4C[C@]3(C3=CC=CS3)CC4)CC2)[NH+]=C1	REAL300004391840	1	51	0.0	-46.88	399.34	10.22	-36.66
CC1=NN(C2=CC=CC=C2C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C=C1	REAL300004391841	1	50	0.0	-49.03	396.25	9.64	-39.39
CC1=NC=NC(C)=C1C(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004391842	1	44	0.0	-46.82	353.04	6.62	-40.20
CN1N=CC=C1[C@]12C[C@H](CC1)[C@@H]2C(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004391843	1	54	0.0	-50.32	408.95	8.73	-41.59
CC12CC(C(=O)N3CCN(C4=CC=C(C(=O)[O-])C=[NH+]4)CC3)(C1)C1(CCC1)O2	REAL300004391844	1	52	0.0	-48.72	382.41	7.41	-41.31
O=C([O-])C1=CC=C(N2CCN(C(=O)[C@@H]3CC[C@H]4[C@@H](C3)C4(F)F)CC2)[NH+]=C1	REAL300004391845	1	47	0.0	-50.39	362.55	8.78	-41.61
CC1=CC(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)=NC(C)=N1	REAL300004391846	1	44	0.0	-43.63	352.18	6.86	-36.77
O=C([O-])C1=CC=C(N2CCN(C(=O)C3=NNC4=CC=C(F)C=C43)CC2)[NH+]=C1	REAL300004391847	1	43	0.0	-47.70	351.86	6.75	-40.95
CC1=COC(C(C)C)=C1C(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004391848	1	49	0.0	-46.34	390.06	8.47	-37.87
O=C([O-])C1=CC=C(N2CCN(C(=O)C3=CC=CC=C3C3CC3(F)F)CC2)[NH+]=C1	REAL300004391849	1	47	0.0	-45.45	377.38	9.56	-35.89
O=C([O-])C1=CC=C(N2CCN(C(=O)C3=CN=NN3C3CC3)CC2)[NH+]=C1	REAL300004391850	1	43	0.0	-48.91	342.94	5.32	-43.59
CCC1=NN(C)C(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)=C1Cl	REAL300004391851	1	46	0.0	-47.40	385.64	7.12	-40.28
O=C([O-])C1=CC=C(N2CCN(C(=O)CSC3=CC=CC(F)=C3)CC2)[NH+]=C1	REAL300004391852	1	44	0.0	-52.43	368.91	9.01	-43.42
CC1=NC(C2CC2)=NC(C)=C1C(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004391853	1	51	0.0	-46.94	405.41	8.27	-38.67
CCC1=NC(C)=C(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C(C)=N1	REAL300004391854	1	50	0.0	-46.70	396.35	7.19	-39.51
CCC1=C(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C(C(F)(F)F)=CO1	REAL300004391855	1	46	0.0	-46.27	382.93	8.06	-38.21
CC1=C(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C=NS1	REAL300004391856	1	39	0.0	-45.28	324.85	5.81	-39.47
O=C([O-])C1=CC=C(N2CCN(C(=O)C3=CC(C4CC4)=NNC3=O)CC2)[NH+]=C1	REAL300004391857	1	46	0.0	-44.69	367.78	5.45	-39.24
O=C([O-])C1=CC=C(N2CCN(C(=O)C3(C4CCCCO4)CC3)CC2)[NH+]=C1	REAL300004391858	1	51	0.0	-43.49	382.38	7.78	-35.71
CC1=CC(C)=C2NC(C(=O)N3CCN(C4=CC=C(C(=O)[O-])C=[NH+]4)CC3)=CC2=C1	REAL300004391859	1	50	0.0	-47.07	392.54	9.19	-37.88
CC1=NC2=C(NC(C(=O)N3CCN(C4=CC=C(C(=O)[O-])C=[NH+]4)CC3)=C2)S1	REAL300004391860	1	43	0.0	-50.21	356.85	5.82	-44.39
CC1(C)OCC2=C1NN=C2C(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004391861	1	48	0.0	-45.83	377.09	5.25	-40.58
CC1(C)OCC2=C(C(=O)N3CCN(C4=CC=C(C(=O)[O-])C=[NH+]4)CC3)NN=C21	REAL300004391861	1	48	0.0	-47.75	380.28	4.61	-43.14
O=C([O-])C1=CC=C(N2CCN(C(=O)C=CC3=CN=CC=N3)CC2)[NH+]=C1	REAL300004391862	1	42	0.0	-47.31	345.01	5.54	-41.77
O=C([O-])C1=CC=C(N2CCN(C(=O)C3=CC(C4CCOCC4)=NN3)CC2)[NH+]=C1	REAL300004391863	1	51	0.0	-48.02	392.47	5.62	-42.40
O=C([O-])C1=CC=C(N2CCN(C(=O)C3=CN(C4CCCC4)N=C3)CC2)[NH+]=C1	REAL300004391864	1	50	0.0	-46.06	384.11	7.78	-38.28
O=C([O-])C1=CC=C(N2CCN(C(=O)C3=NOC4=C3CC(F)(F)CC4)CC2)[NH+]=C1	REAL300004391865	1	46	0.0	-45.24	368.24	8.10	-37.14
O=C([O-])C1=CC=C(N2CCN(C(=O)CCN3C=CC4=CC=CN=C43)CC2)[NH+]=C1	REAL300004391866	1	49	0.0	-49.41	393.13	9.63	-39.78
CCCC1=NC(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)=CS1	REAL300004391867	1	45	0.0	-42.31	368.22	7.48	-34.83
CC1=NN(C)C(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)=C1Cl	REAL300004391868	1	43	0.0	-46.46	363.90	6.39	-40.07
CC(C)(C)C1=CC=C(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)N1	REAL300004391869	1	50	0.0	-46.77	384.91	8.07	-38.70
COC1=CC=C2C=C(C(=O)N3CCN(C4=CC=C(C(=O)[O-])C=[NH+]4)CC3)NC2=N1	REAL300004391870	1	47	0.0	-47.11	376.79	5.63	-41.48
CC(C)(C)C1=NC(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)=CN1	REAL300004391871	1	49	0.0	-42.68	381.36	7.40	-35.28
O=C([O-])C1=CC=C(N2CCN(C(=O)[C@@H]3CCC4=CC=CC=C43)CC2)[NH+]=C1	REAL300004391872	1	47	0.0	-48.90	365.12	9.37	-39.53
O=C([O-])C1=CC=C(N2CCN(C(=O)C3=CC=C4CCOC4=C3)CC2)[NH+]=C1	REAL300004391873	1	45	0.0	-49.13	355.50	7.27	-41.86
O=C([O-])C1=CC=C(N2CCN(C(=O)CC3C[C@@H]4COC[C@H]34)CC2)[NH+]=C1	REAL300004391874	1	48	0.0	-46.28	361.55	6.86	-39.42
CC1=CC=C2C(=C1)C=CN2CCC(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004391875	1	53	0.0	-47.57	419.56	11.10	-36.47
COC1=CC=C(C(C)=CC(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C=C1	REAL300004391876	1	51	0.0	-45.04	402.35	9.02	-36.02
O=C([O-])C1=CC=C(N2CCN(C(=O)CSC3=CC=CC(Cl)=C3)CC2)[NH+]=C1	REAL300004391877	1	44	0.0	-51.46	379.23	9.45	-42.01
COCC1=CN=C(OC)C(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)=C1	REAL300004391878	1	50	0.0	-48.34	400.91	4.55	-43.79
O=C([O-])C1=CC=C(N2CCN(C(=O)CN3N=NC(C4CC4)=N3)CC2)[NH+]=C1	REAL300004391879	1	45	0.0	-56.31	367.72	5.94	-50.37
O=C([O-])C1=CC=C(N2CCN(C(=O)C3=C4OC=CC4=CC=C3Cl)CC2)[NH+]=C1	REAL300004391880	1	43	0.0	-46.91	367.02	8.39	-38.52
COC1=CC2=C(OCC2)C(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)=C1	REAL300004391881	1	49	0.0	-48.92	385.72	6.78	-42.14
CCN1C=NC(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)=N1	REAL300004391882	1	42	0.0	-49.86	338.28	7.56	-42.30
C=C(Cl)CCC(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004391883	1	40	0.0	-45.42	335.29	7.31	-38.11
CC(CC1CCC1)C(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004391884	1	49	0.0	-45.81	366.63	8.56	-37.25
CCC1=CC=C(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)N1	REAL300004391886	1	44	0.0	-47.08	346.80	7.23	-39.85
CC1=C(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)NC2=CC=C(F)C=C12	REAL300004391887	1	47	0.0	-46.85	382.80	8.10	-38.75
CC(=CC1=CC=C(F)C(F)=C1)C(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004391888	1	47	0.0	-47.90	375.74	9.27	-38.63
C[C@H](C(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1)C1=CC=C2OCOC2=C1	REAL300004391889	1	49	0.0	-47.29	384.58	7.45	-39.84
CC1=CN(C2=CC=CC(C(=O)N3CCN(C4=CC=C(C(=O)[O-])C=[NH+]4)CC3)=C2)N=C1	REAL300004391890	1	50	0.0	-46.07	399.08	9.27	-36.80
CC(CC1=CC=C(F)C(F)=C1)C(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004391891	1	49	0.0	-48.78	392.23	9.62	-39.16
O=C([O-])C1=CC=C(N2CCN(C(=O)C3=CC=CC4=CC(F)=CC=C43)CC2)[NH+]=C1	REAL300004391892	1	46	0.0	-47.36	370.13	9.92	-37.44
O=C([O-])C1=CC=C(N2CCN(C(=O)C3=CN=C4OC=CC4=C3)CC2)[NH+]=C1	REAL300004391893	1	42	0.0	-49.15	339.83	4.55	-44.60
C=CCC(C)(C)CC(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004391894	1	49	0.0	-44.84	366.31	8.43	-36.41
CCC(CC(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1)OC	REAL300004391895	1	46	0.0	-46.62	352.67	6.69	-39.93
O=C([O-])C1=CC=C(N2CCN(C(=O)C3=CC=NN3C3CC3(F)F)CC2)[NH+]=C1	REAL300004391896	1	44	0.0	-50.80	362.30	7.03	-43.77
CC(C)(C)O[C@H]1C[C@@H](C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C1	REAL300004391897	1	53	0.0	-48.39	400.38	7.80	-40.59
CCC(CC(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1)C1CCC1	REAL300004391898	1	52	0.0	-45.11	383.74	9.31	-35.80
CCC1=CC=C2NC(C(=O)N3CCN(C4=CC=C(C(=O)[O-])C=[NH+]4)CC3)=C(C)C2=C1	REAL300004391899	1	53	0.0	-45.66	419.24	9.47	-36.19
CC1=C(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)NC2=CC(C)=CC(C)=C21	REAL300004391900	1	53	0.0	-46.08	412.10	9.13	-36.95
CC1=CC(CC2(C(=O)N3CCN(C4=CC=C(C(=O)[O-])C=[NH+]4)CC3)CC2)=CC=C1F	REAL300004391901	1	53	0.0	-49.60	421.36	11.09	-38.51
CC1=CC(F)=CC=C1CC1(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)CC1	REAL300004391902	1	53	0.0	-44.99	395.35	10.42	-34.57
O=C([O-])C1=CC=C(N2CCN(C(=O)[C@@H]3CCC[C@@H]3C3=CC=C(F)C=C3)CC2)[NH+]=C1	REAL300004391903	1	53	0.0	-47.61	403.42	10.72	-36.89
CC1=NC=CC=C1C=CC(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004391904	1	46	0.0	-49.73	365.56	7.67	-42.06
CC1=CN=CC=C1C=CC(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004391905	1	46	0.0	-49.12	365.66	7.70	-41.42
O=C([O-])C1=CC=C(N2CCN(C(=O)C=CC3=CC=NC4=CC=CC=C34)CC2)[NH+]=C1	REAL300004391906	1	49	0.0	-51.92	391.59	9.23	-42.69
CC(=CC1=CC=C(F)C(F)=C1)C(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004391907	1	47	0.0	-47.90	375.74	9.27	-38.63
CC(=CC1=CC=CS1)C(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004391908	1	44	0.0	-45.49	358.80	8.12	-37.37
NS(=O)(=O)C1CCC(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)CC1	REAL300004391909	1	51	0.0	-59.28	388.32	2.53	-56.75
O=C([O-])C1=CC=C(N2CCN(C(=O)C3=CC(C4=CC=CC=C4F)=NO3)CC2)[NH+]=C1	REAL300004391910	1	46	0.0	-47.69	379.38	8.64	-39.05
COC1=CSC(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)=C1OC	REAL300004391911	1	45	0.0	-49.61	373.28	5.68	-43.93
O=C([O-])C1=CC=C(N2CCN(C(=O)C3CC4CCC(C4)C3)CC2)[NH+]=C1	REAL300004391912	1	50	0.0	-45.60	361.83	8.63	-36.97
CC1=CC2=NC=C(C(=O)N3CCN(C4=CC=C(C(=O)[O-])C=[NH+]4)CC3)C=C2C=C1	REAL300004391913	1	48	0.0	-49.77	382.24	8.46	-41.31
COC1=C(F)C=CC(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)=C1F	REAL300004391914	1	44	0.0	-51.22	365.36	7.17	-44.05
O=C([O-])C1=CC=C(N2CCN(C(=O)C3=CN=CC(C4=COC=C4)=C3)CC2)[NH+]=C1	REAL300004391915	1	46	0.0	-47.66	373.67	7.16	-40.50
CC(C)[C@@H]1C[C@H]1C(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004391916	1	46	0.0	-45.44	355.82	8.19	-37.25
CC1=CC=C(C)C(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)=N1	REAL300004391917	1	45	0.0	-45.49	359.73	6.90	-38.59
O=C([O-])C1=CC=C(N2CCN(C(=O)[C@H]3C[C@H](N4C=CN=N4)C3)CC2)[NH+]=C1	REAL300004391918	1	46	0.0	-59.42	362.43	6.30	-53.12
CCCC1=CC=C(CC(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C=C1	REAL300004391919	1	52	0.0	-47.49	408.40	10.69	-36.80
O=C([O-])C1=CC=C(N2CCN(C(=O)C3=CC(C4=CC=CC=C4F)=NN3)CC2)[NH+]=C1	REAL300004391920	1	47	0.0	-49.74	382.03	7.96	-41.78
CC(C(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1)C(C)C1=CC=C(F)C=C1	REAL300004391921	1	52	0.0	-47.28	403.58	10.07	-37.21
C=CC1(CC(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)CCOCC1	REAL300004391922	1	51	0.0	-45.63	372.11	6.90	-38.73
CCCCC1=NC(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)=CS1	REAL300004391923	1	48	0.0	-42.58	390.13	8.30	-34.28
CN1C=CC(N2C=NC(C(=O)N3CCN(C4=CC=C(C(=O)[O-])C=[NH+]4)CC3)=C2)=N1	REAL300004391924	1	47	0.0	-49.85	383.53	9.56	-40.29
O=C([O-])C1=CC=C(N2CCN(C(=O)C3=C4C=CNC4=CN=C3)CC2)[NH+]=C1	REAL300004391925	1	43	0.0	-48.31	345.67	5.57	-42.74
CC(=CC1=CC=C(F)C=C1)C(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004391926	1	47	0.0	-48.07	368.54	9.20	-38.87
CC1=C(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)NC2=C(C)C=CC=C12	REAL300004391927	1	50	0.0	-45.97	397.55	8.68	-37.29
CC1=C(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C=C(C2=CC=CC=C2)N1	REAL300004391928	1	51	0.0	-45.39	402.86	9.72	-35.67
CCCC1=CC=C(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)N1	REAL300004391929	1	47	0.0	-46.91	368.31	8.01	-38.90
O=C([O-])C1=CC=C(N2CCN(C(=O)C3=CC=CC=C3CC(F)(F)F)CC2)[NH+]=C1	REAL300004391930	1	46	0.0	-45.58	374.10	9.29	-36.29
O=C([O-])C1=CC=C(N2CCN(C(=O)C34CCOC3CCOC4)CC2)[NH+]=C1	REAL300004391931	1	49	0.0	-49.71	356.61	4.33	-45.38
O=C([O-])C1=CC=C(N2CCN(C(=O)C(C3CC3)C3CCCO3)CC2)[NH+]=C1	REAL300004391932	1	51	0.0	-47.49	381.27	8.73	-38.76
CCC1=CN2C(=N1)C=CC=C2C(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004391933	1	49	0.0	-50.48	393.34	9.24	-41.24
CC1(C)CC(CC(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)CC(C)(C)O1	REAL300004391934	1	59	0.0	-46.43	429.86	8.98	-37.45
O=C([O-])C1=CC=C(N2CCN(C(=O)CC3CCN4C=NC=C4C3)CC2)[NH+]=C1	REAL300004391935	1	50	0.0	-54.10	382.62	9.38	-44.72
O=C([O-])C1=CC=C(N2CCN(C(=O)CCCCCN3C=NN=N3)CC2)[NH+]=C1	REAL300004391936	1	50	0.0	-59.62	399.40	7.96	-51.66
O=C([O-])C1=CC=C(N2CCN(C(=O)[C@@H]3CC=CCC3)CC2)[NH+]=C1	REAL300004391937	1	44	0.0	-44.81	337.28	7.98	-36.83
CN1N=C(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C2=CC(F)=CC=C21	REAL300004391938	1	46	0.0	-48.37	374.18	8.05	-40.32
O=C([O-])C1=CC=C(N2CCN(C(=O)C3=COC4=C3CS(=O)(=O)C4)CC2)[NH+]=C1	REAL300004391939	1	44	0.0	-56.46	366.50	3.46	-53.00
O=C([O-])C1=CC=C(N2CCN(C(=O)C3=CC=C(C4CCOC4)C=C3)CC2)[NH+]=C1	REAL300004391940	1	51	0.0	-47.11	394.35	8.03	-39.08
O=C([O-])C1=CC=C(N2CCN(C(=O)C3=CN=CC4=C3CCCC4)CC2)[NH+]=C1	REAL300004391941	1	49	0.0	-44.79	374.67	8.05	-36.74
CC1=CC=CN2N=CC(C(=O)N3CCN(C4=CC=C(C(=O)[O-])C=[NH+]4)CC3)=C12	REAL300004391942	1	46	0.0	-48.70	362.69	7.72	-40.98
CC1=C(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)NC2=CC(C)=CC=C21	REAL300004391943	1	50	0.0	-45.99	397.76	8.69	-37.30
CC1=C(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)NC2=CC(Cl)=CC=C12	REAL300004391944	1	47	0.0	-46.35	393.10	8.53	-37.82
CC1=C(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)NC2=CC(F)=CC=C12	REAL300004391945	1	47	0.0	-46.90	382.80	8.10	-38.80
O=C([O-])C1=CC=C(N2CCN(C(=O)C3=CC=CC4=CN=NN43)CC2)[NH+]=C1	REAL300004391946	1	42	0.0	-56.34	345.12	5.97	-50.37
CC1=C2N=C(C(=O)N3CCN(C4=CC=C(C(=O)[O-])C=[NH+]4)CC3)C=CN2N=C1	REAL300004391947	1	45	0.0	-45.80	363.79	7.83	-37.97
O=C([O-])C1=CC=C(N2CCN(C(=O)C3=C4SN=CC4=CC=C3)CC2)[NH+]=C1	REAL300004391948	1	42	0.0	-53.02	351.45	7.57	-45.45
O=C([O-])C1=CC=C(N2CCN(C(=O)C3=C4SC=CC4=C(F)C=C3)CC2)[NH+]=C1	REAL300004391949	1	43	0.0	-48.11	362.28	8.84	-39.27
O=C([O-])C1=CC=C(N2CCN(C(=O)C3=NNC4=C3C[C@H]3C[C@@H]43)CC2)[NH+]=C1	REAL300004391950	1	45	0.0	-45.01	354.65	7.06	-37.95
O=C([O-])C1=CC=C(N2CCN(C(=O)C3CCCC4=C3N=CS4)CC2)[NH+]=C1	REAL300004391951	1	46	0.0	-45.24	366.34	7.30	-37.94
O=C([O-])C1=CC=C(N2CCN(C(=O)C3(N4C=NC=N4)CC3)CC2)[NH+]=C1	REAL300004391952	1	43	0.0	-46.56	348.23	7.89	-38.67
CC1=CC=CN=C1C=CC(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004391953	1	46	0.0	-45.65	367.80	7.91	-37.74
CCC1=CSC=C1C(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004391954	1	43	0.0	-44.13	347.70	7.84	-36.29
CC(C)C1CC(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C1	REAL300004391955	1	49	0.0	-45.64	371.54	8.65	-36.99
COC1=CC=C2NN=C(C(=O)N3CCN(C4=CC=C(C(=O)[O-])C=[NH+]4)CC3)C2=C1	REAL300004391956	1	47	0.0	-48.88	374.84	5.98	-42.90
CC1=CC=C(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C([N+](=O)[O-])=C1	REAL300004391957	1	45	0.0	-53.66	366.13	9.60	-44.06
O=C([O-])C1=CC=C(N2CCN(C(=O)C3=CN=C(C(F)(F)F)S3)CC2)[NH+]=C1	REAL300004391958	1	39	0.0	-48.03	344.53	5.67	-42.36
CC1=CC(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)=NNC1=O	REAL300004391959	1	42	0.0	-47.24	338.32	4.09	-43.15
O=C([O-])C1=CC=C(N2CCN(C(=O)C3=C4C=CC=CN4N=N3)CC2)[NH+]=C1	REAL300004391960	1	42	0.0	-46.81	340.11	6.39	-40.42
COC1=CC=C2NC(C(=O)N3CCN(C4=CC=C(C(=O)[O-])C=[NH+]4)CC3)=C(C)C2=C1	REAL300004391961	1	51	0.0	-47.38	405.92	7.32	-40.06
CC1CCC(CC(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)CC1C	REAL300004391962	1	55	0.0	-45.13	391.42	9.47	-35.66
O=C([O-])C1=CC=C(N2CCN(C(=O)C3=NC=CC4=NC=CC=C43)CC2)[NH+]=C1	REAL300004391963	1	44	0.0	-47.87	358.84	5.91	-41.96
CC1=CC=NC(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)=N1	REAL300004391964	1	41	0.0	-48.84	332.43	5.97	-42.87
O=C([O-])C1=CC=C(N2CCN(C(=O)C(F)(F)CCN3C=CN=N3)CC2)[NH+]=C1	REAL300004391965	1	45	0.0	-50.94	369.55	5.97	-44.97
CC1=CC(F)=CC=C1C(F)(F)C(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004391966	1	46	0.0	-45.86	368.75	9.22	-36.64
O=C([O-])C1=CC=C(N2CCN(C(=O)C(F)(F)CCN3C=CC=N3)CC2)[NH+]=C1	REAL300004391967	1	46	0.0	-47.09	375.74	7.19	-39.90
O=C([O-])C1=CC=C(N2CCN(C(=O)C3=CSC4=CN=CN43)CC2)[NH+]=C1	REAL300004391968	1	40	0.0	-49.45	340.07	7.81	-41.64
O=C([O-])C1=CC=C(N2CCN(C(=O)C3CCCN3C3=CN=CC=N3)CC2)[NH+]=C1	REAL300004391969	1	50	0.0	-49.39	382.10	5.19	-44.20
CC1=CC=C(C=CCC(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C=C1	REAL300004391970	1	50	0.0	-48.46	396.42	10.43	-38.03
O=C([O-])C1=CC=C(N2CCN(C(=O)C=CC3=CC=CC=C3)CC2)[NH+]=C1	REAL300004391971	1	44	0.0	-46.74	352.84	8.94	-37.80
O=C([O-])C1=CC=C(N2CCN(C(=O)C3=CN(C4=CC=CN=C4)N=N3)CC2)[NH+]=C1	REAL300004391972	1	45	0.0	-45.15	368.70	5.94	-39.21
O=C([O-])C1=CC=C(N2CCN(C(=O)CCC3=NNC=C3)CC2)[NH+]=C1	REAL300004391973	1	43	0.0	-47.21	345.23	5.61	-41.60
O=C([O-])C1=CC=C(N2CCN(C(=O)C3=CN(CC(F)(F)F)C=N3)CC2)[NH+]=C1	REAL300004391974	1	43	0.0	-47.51	362.20	8.83	-38.68
O=C([O-])C1=CC=C(N2CCN(C(=O)C3=CN=CC4=C(Cl)C=CC=C34)CC2)[NH+]=C1	REAL300004391975	1	45	0.0	-45.46	373.45	8.24	-37.22
CC12CC(C(=O)N3CCN(C4=CC=C(C(=O)[O-])C=[NH+]4)CC3)(C1)OC2	REAL300004391976	1	45	0.0	-43.45	347.56	6.41	-37.04
O=C([O-])C1=CC=C(N2CCN(C(=O)C3(O)CCCCCC3)CC2)[NH+]=C1	REAL300004391977	1	50	0.0	-47.37	353.64	5.58	-41.79
NS(=O)(=O)C1=CSC(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)=C1	REAL300004391978	1	42	0.0	-55.13	365.08	1.49	-53.64
CC(C)(C)C1=NC=C(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)O1	REAL300004391979	1	48	0.0	-45.38	379.26	5.17	-40.21
O=C([O-])C1=CC=C(N2CCN(C(=O)C3=CN=C4C(=O)NC=CC4=C3)CC2)[NH+]=C1	REAL300004391980	1	45	0.0	-54.42	366.39	4.79	-49.63
CC(C)(C(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1)C1=CC=C(F)C(F)=C1	REAL300004391981	1	49	0.0	-46.51	375.61	9.14	-37.37
O=C([O-])C1=CC=C(N2CCN(C(=O)C3=CC4=CC=CC=C4C3)CC2)[NH+]=C1	REAL300004391982	1	45	0.0	-48.45	353.90	9.19	-39.26
COCC1(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)CC=CCC1	REAL300004391983	1	51	0.0	-49.49	376.06	6.85	-42.64
O=C([O-])C1=CC=C(N2CCN(C(=O)C3CCOCC34CCCCC4)CC2)[NH+]=C1	REAL300004391984	1	57	0.0	-45.74	395.23	8.17	-37.57
O=C([O-])C1=CC=C(N2CCN(C(=O)C3(C4=CC=CC=C4)CCOC3)CC2)[NH+]=C1	REAL300004391985	1	51	0.0	-46.19	382.23	7.53	-38.66
CCC1(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)CCCC2=CC=CC=C21	REAL300004391986	1	56	0.0	-48.66	401.80	10.19	-38.47
O=C([O-])C1=CC=C(N2CCN(C(=O)C3(C4CC4)CCCO3)CC2)[NH+]=C1	REAL300004391987	1	48	0.0	-50.34	359.90	7.75	-42.59
CCC(C)C1=CC=C(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C(=O)N1	REAL300004391988	1	52	0.0	-54.88	406.49	7.14	-47.74
CC1=CC=C(OC(C)C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C(C)=C1	REAL300004391989	1	53	0.0	-51.05	408.01	10.07	-40.98
CCSCC(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004391990	1	40	0.0	-48.62	328.49	6.81	-41.81
O=C([O-])C1=CC=C(N2CCN(C(=O)C3=CC=CC4=CC(Cl)=CC=C43)CC2)[NH+]=C1	REAL300004391991	1	46	0.0	-46.91	380.43	10.35	-36.56
CC(C)CC(C(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1)C1=CC=CC=C1	REAL300004391992	1	55	0.0	-46.82	419.20	10.77	-36.05
O=C([O-])C1=CC=C(N2CCN(C(=O)C3CCN4N=CN=C4C3)CC2)[NH+]=C1	REAL300004391993	1	46	0.0	-51.19	359.48	7.64	-43.55
CC1=C(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)N=C(C2=NNC=N2)S1	REAL300004391994	1	45	0.0	-45.64	378.26	6.94	-38.70
O=C([O-])C1=CC=C(N2CCN(C(=O)C3=CC(CC4=CC=CC=C4)=CN3)CC2)[NH+]=C1	REAL300004391995	1	51	0.0	-49.48	406.49	10.22	-39.26
C=CCCC(CC(C)C)C(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004391996	1	55	0.0	-45.29	408.89	9.89	-35.40
C=CCC(CC(C)C)C(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004391997	1	52	0.0	-44.55	391.75	9.11	-35.44
O=C([O-])C1=CC=C(N2CCN(C(=O)C3=CC=C(C4=CSC=C4)C=C3)CC2)[NH+]=C1	REAL300004391998	1	47	0.0	-46.82	382.47	9.75	-37.07
CC1CCC(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)O1	REAL300004391999	1	44	0.0	-49.73	338.41	6.82	-42.91
CC(C)COC(C(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1)C(C)C	REAL300004392000	1	55	0.0	-48.37	409.38	8.94	-39.43
CC1=C2C=C(C(=O)N3CCN(C4=CC=C(C(=O)[O-])C=[NH+]4)CC3)N=CC2=NN1	REAL300004392001	1	45	0.0	-45.97	361.83	5.83	-40.14
CC(C)CC(CC1=CC=CC=C1)C(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004392002	1	58	0.0	-44.88	430.57	11.14	-33.74
CC1=CC2=CC=CN=C2C(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)=C1	REAL300004392003	1	48	0.0	-51.74	378.46	8.70	-43.04
O=C([O-])C1=CC=C(N2CCN(C(=O)C3=CN=C4N=CC=CN34)CC2)[NH+]=C1	REAL300004392004	1	42	0.0	-52.78	337.77	8.27	-44.51
CC1OC2(C)CC1(C(=O)N1CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC1)C2	REAL300004392005	1	48	0.0	-46.31	362.96	6.23	-40.08
O=C([O-])C1=CC=C(N2CCN(C(=O)C34COC(C=CC3)C4)CC2)[NH+]=C1	REAL300004392006	1	46	0.0	-46.65	342.59	5.98	-40.67
CN1C=C(C2=CC=CC=C2C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C=N1	REAL300004392007	1	50	0.0	-49.48	401.20	8.70	-40.78
O=C([O-])C1=CC=C(N2CCN(C(=O)C3=C(C4CCC4)ON=C3)CC2)[NH+]=C1	REAL300004392008	1	46	0.0	-45.55	363.92	7.81	-37.74
CC1=C(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C2=CC=CN=C2C=C1	REAL300004392009	1	48	0.0	-47.20	382.66	8.34	-38.86
C[C@@H](C(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1)C1=CC=C(F)C=C1	REAL300004392010	1	46	0.0	-48.73	366.80	8.93	-39.80
O=C([O-])C1=CC=C(N2CCN(C(=O)[C@H]3C[C@@H](C4=CC=CC=C4)C3)CC2)[NH+]=C1	REAL300004392011	1	50	0.0	-47.50	386.71	10.18	-37.32
CCC(CC(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1)CC(F)(F)F	REAL300004392012	1	48	0.0	-49.62	369.25	8.27	-41.35
O=C([O-])C1=CC=C(N2CCN(C(=O)C34COC(C3)CCC4)CC2)[NH+]=C1	REAL300004392013	1	48	0.0	-48.76	347.08	6.24	-42.52
O=C([O-])C1=CC=C(N2CCN(C(=O)C34CCC(CO3)C4)CC2)[NH+]=C1	REAL300004392014	1	45	0.0	-43.63	339.81	6.33	-37.30
CC12CCC(C(=O)N3CCN(C4=CC=C(C(=O)[O-])C=[NH+]4)CC3)(CO1)C2	REAL300004392015	1	48	0.0	-46.56	357.91	6.16	-40.40
CC(C)N1C=CC2=C(C(=O)N3CCN(C4=CC=C(C(=O)[O-])C=[NH+]4)CC3)C=CC=C21	REAL300004392016	1	53	0.0	-47.61	413.64	10.55	-37.06
O=C([O-])C1=CC=C(N2CCN(C(=O)C3CC4(CC4F)C3)CC2)[NH+]=C1	REAL300004392017	1	44	0.0	-48.94	348.95	8.14	-40.80
O=C([O-])C1=CC=C(N2CCN(C(=O)C3=NN4CC(F)CC4=C3)CC2)[NH+]=C1	REAL300004392018	1	44	0.0	-45.38	352.10	6.71	-38.67
O=C([O-])C1=CC=C(N2CCN(C(=O)C34CCN(CCC3)S4(=O)=O)CC2)[NH+]=C1	REAL300004392019	1	49	0.0	-58.61	370.58	3.64	-54.97
CC1=CC2=C(C=C(C(=O)N3CCN(C4=CC=C(C(=O)[O-])C=[NH+]4)CC3)N2)O1	REAL300004392020	1	44	0.0	-49.63	352.19	6.77	-42.86
CC(C)C1=CNC2=CC(C(=O)N3CCN(C4=CC=C(C(=O)[O-])C=[NH+]4)CC3)=NC2=C1	REAL300004392021	1	52	0.0	-50.48	406.34	8.31	-42.17
CC1=C(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C=CC2=CC=CC=C21	REAL300004392023	1	49	0.0	-45.46	380.10	10.40	-35.06
COC1=CC=CC(CCC(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)=N1	REAL300004392024	1	49	0.0	-46.68	391.76	6.01	-40.67
CC1=CC=CC([C@@H](C)C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)=C1	REAL300004392025	1	49	0.0	-46.36	381.94	9.53	-36.83
COC1=CC(C)=C(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C=N1	REAL300004392026	1	46	0.0	-45.59	365.54	4.78	-40.81
O=C([O-])C1=CC=C(N2CCN(C(=O)C[C@@H]3CC=CCC3)CC2)[NH+]=C1	REAL300004392027	1	47	0.0	-45.70	356.11	8.86	-36.84
CN1C(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)=CC2=C1C=CS2	REAL300004392028	1	44	0.0	-46.06	357.87	8.03	-38.03
CC1=C(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C=NN1C1CCC1	REAL300004392029	1	50	0.0	-45.76	388.43	7.84	-37.92
CCC1=CNC(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)=C1	REAL300004392030	1	44	0.0	-48.27	346.58	7.20	-41.07
O=C([O-])C1=CC=C(N2CCN(C(=O)C3=C4CCCCC4=CN3)CC2)[NH+]=C1	REAL300004392031	1	48	0.0	-47.29	365.94	8.14	-39.15
COCCOCC=CC(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004392032	1	48	0.0	-50.55	385.26	5.29	-45.26
CN1N=C(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C2=C1CCOC2	REAL300004392033	1	48	0.0	-46.88	373.71	5.78	-41.10
CC1=CCC(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)CC1	REAL300004392034	1	47	0.0	-45.12	357.83	8.42	-36.70
CC[C@H](CC(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1)C(C)C	REAL300004392035	1	51	0.0	-45.26	370.61	8.42	-36.84
O=C([O-])C1=CC=C(N2CCN(C(=O)CC34CC(C3)C4)CC2)[NH+]=C1	REAL300004392036	1	44	0.0	-46.34	337.74	8.16	-38.18
CCC(C(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1)N1C=NC=N1	REAL300004392037	1	45	0.0	-46.33	357.49	7.98	-38.35
CC1=NN(CC(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C(C)=C1C	REAL300004392038	1	49	0.0	-53.73	385.51	7.41	-46.32
O=C([O-])C1=CC=C(N2CCN(C(=O)C=CC3CCCO3)CC2)[NH+]=C1	REAL300004392039	1	45	0.0	-44.23	351.24	6.51	-37.72
CCC=CC=CC(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004392040	1	44	0.0	-45.07	352.73	8.21	-36.86
CC1=C(CC(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)SC=C1	REAL300004392041	1	43	0.0	-47.83	353.36	8.13	-39.70
O=C([O-])C1=CC=C(N2CCN(C(=O)CC3=CC(C(F)(F)F)=CO3)CC2)[NH+]=C1	REAL300004392042	1	43	0.0	-51.49	365.56	7.65	-43.84
O=C([O-])C1=CC=C(N2CCN(C(=O)C3=CN4N=CC=C4C=C3)CC2)[NH+]=C1	REAL300004392043	1	43	0.0	-47.98	351.23	7.35	-40.63
O=C([O-])C1=CC=C(N2CCN(C(=O)C3CCCC4=NN=CN43)CC2)[NH+]=C1	REAL300004392044	1	46	0.0	-59.13	357.84	8.28	-50.85
CC1(C)CCCC(CC(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)O1	REAL300004392045	1	53	0.0	-46.86	392.81	8.49	-38.37
O=C([O-])C1=CC=C(N2CCN(C(=O)CN3C=CC4=CC(F)=CC=C43)CC2)[NH+]=C1	REAL300004392046	1	47	0.0	-54.68	383.63	9.92	-44.76
O=C([O-])C1=CC=C(N2CCN(C(=O)CC3CC=CC3)CC2)[NH+]=C1	REAL300004392047	1	44	0.0	-46.26	339.73	7.98	-38.28
COC1=CC2=NC=CC(C(=O)N3CCN(C4=CC=C(C(=O)[O-])C=[NH+]4)CC3)=C2C=C1	REAL300004392048	1	49	0.0	-50.10	387.61	7.27	-42.83
COC(C(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1)C1=CC=CN=C1	REAL300004392049	1	46	0.0	-54.62	365.26	6.43	-48.19
CCSC1CCC(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)CC1	REAL300004392050	1	53	0.0	-47.82	398.06	9.49	-38.33
CC1=CC(CCC(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)=CC(C)=N1	REAL300004392051	1	51	0.0	-48.33	403.48	8.69	-39.64
CC1=NN(C2CCC2)C=C1C(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004392052	1	50	0.0	-49.53	386.43	7.65	-41.88
O=C([O-])C1=CC=C(N2CCN(C(=O)C3=CN(C4=CC=CC(F)=C4)N=C3)CC2)[NH+]=C1	REAL300004392053	1	47	0.0	-48.47	383.45	8.58	-39.89
CC1=CC(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)=CN1	REAL300004392054	1	41	0.0	-45.60	325.27	5.91	-39.69
O=C([O-])C1=CC=C(N2CCN(C(=O)C3=CC=NC4=C3CCC4)CC2)[NH+]=C1	REAL300004392055	1	46	0.0	-46.92	360.32	7.73	-39.19
CCC1=C(C)SC=C1C(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004392056	1	46	0.0	-44.53	369.80	8.60	-35.93
O=C([O-])C1=CC=C(N2CCN(C(=O)C3CC(OC(F)(F)F)C3)CC2)[NH+]=C1	REAL300004392057	1	44	0.0	-45.24	361.81	6.23	-39.01
CC1=CC2=CC=C(C(=O)N3CCN(C4=CC=C(C(=O)[O-])C=[NH+]4)CC3)C=C2C=C1	REAL300004392058	1	49	0.0	-46.71	384.89	10.25	-36.46
O=C([O-])C1=CC=C(N2CCN(C(=O)CC3=CC=C4COCCC4=C3)CC2)[NH+]=C1	REAL300004392059	1	51	0.0	-49.44	397.69	8.53	-40.91
O=C([O-])C1=CC=C(N2CCN(C(=O)CC3=CC=C4CCOCC4=C3)CC2)[NH+]=C1	REAL300004392060	1	51	0.0	-49.90	397.72	8.55	-41.35
CS(=O)(=O)C1=COC(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)=C1	REAL300004392061	1	43	0.0	-55.15	363.75	3.24	-51.91
O=C([O-])C1=CC=C(N2CCN(C(=O)CCCCCF)CC2)[NH+]=C1	REAL300004392062	1	45	0.0	-48.49	355.05	7.92	-40.57
CCN1N=NC(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)=C1C	REAL300004392063	1	45	0.0	-43.65	355.07	5.71	-37.94
O=C([O-])C1=CC=C(N2CCN(C(=O)CC3CCCC(F)(F)C3)CC2)[NH+]=C1	REAL300004392064	1	49	0.0	-48.67	374.97	8.87	-39.80
CC1=NN=NN1CC(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004392065	1	41	0.0	-61.57	333.92	4.77	-56.80
O=C([O-])C1=CC=C(N2CCN(C(=O)CC3CC(C(F)F)C3)CC2)[NH+]=C1	REAL300004392066	1	46	0.0	-50.34	361.68	8.31	-42.03
CN1N=NC=C1CC(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004392067	1	42	0.0	-58.58	338.37	4.76	-53.82
O=C([O-])C1=CC=C(N2CCN(C(=O)[C@]34C[C@H]3[C@H](F)C4)CC2)[NH+]=C1	REAL300004392068	1	41	0.0	-49.16	327.50	7.55	-41.61
CCC1=CC=C(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C=C1Cl	REAL300004392069	1	46	0.0	-47.12	376.18	9.25	-37.87
O=C([O-])C1=CC=C(N2CCN(C(=O)C3=CC=C(CC4CC4)C=C3)CC2)[NH+]=C1	REAL300004392070	1	50	0.0	-45.30	394.13	10.42	-34.88
O=C([O-])C1=CC=C(N2CCN(C(=O)C3=CN=C4CCCCC4=C3)CC2)[NH+]=C1	REAL300004392071	1	49	0.0	-45.27	375.44	7.95	-37.32
CCC1=CC=C([N+](=O)[O-])C=C1C(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004392072	1	48	0.0	-46.48	385.81	9.41	-37.07
O=C([O-])C1=CC=C(N2CCN(C(=O)C3CCC3C3=CC=CC=C3Cl)CC2)[NH+]=C1	REAL300004392073	1	50	0.0	-43.72	394.07	10.41	-33.31
CC(C)N1C=CC2=CC(C(=O)N3CCN(C4=CC=C(C(=O)[O-])C=[NH+]4)CC3)=CC=C21	REAL300004392074	1	53	0.0	-45.66	413.33	10.54	-35.12
O=C([O-])C1=CC=C(N2CCN(C(=O)C3=CC=NN3CC3CC3)CC2)[NH+]=C1	REAL300004392075	1	47	0.0	-46.45	367.99	7.55	-38.90
CC1(C)COCCC1C(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004392076	1	50	0.0	-46.51	360.41	6.36	-40.15
O=C([O-])C1=CC=C(N2CCN(C(=O)C3=CC=CC4=NN=CN43)CC2)[NH+]=C1	REAL300004392077	1	42	0.0	-54.84	344.59	8.57	-46.27
C=CCOCC(C(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1)C(C)(C)C	REAL300004392078	1	56	0.0	-44.12	408.97	8.40	-35.72
CN1N=CC(C(F)F)=C1C(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004392079	1	43	0.0	-50.63	357.81	6.06	-44.57
CC1=NN(C2CCC2)C(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)=C1	REAL300004392080	1	50	0.0	-46.75	385.63	8.18	-38.57
CC1(C)CCCOC1CC(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004392081	1	53	0.0	-47.45	387.67	8.15	-39.30
O=C([O-])C1=CC=C(N2CCN(C(=O)C=CC3=CC=C(Cl)C=C3F)CC2)[NH+]=C1	REAL300004392082	1	44	0.0	-50.52	375.07	9.49	-41.03
CC1=NN(CC(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)N=N1	REAL300004392083	1	41	0.0	-56.12	336.27	4.43	-51.69
COC1=NC=C(Cl)C(C)=C1C(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004392084	1	46	0.0	-45.22	384.32	5.34	-39.88
CC12CCC(C(=O)N3CCN(C4=CC=C(C(=O)[O-])C=[NH+]4)CC3)(CC1)OC2	REAL300004392085	1	51	0.0	-43.48	372.91	7.30	-36.18
O=C([O-])C1=CC=C(N2CCN(C(=O)C3=CC=C4C=COC4=C3)CC2)[NH+]=C1	REAL300004392086	1	43	0.0	-48.47	346.92	7.77	-40.70
O=C([O-])C1=CC=C(N2CCN(C(=O)[C@@H]3C[C@H]3C3=CC=NC=C3Cl)CC2)[NH+]=C1	REAL300004392087	1	46	0.0	-50.05	381.19	8.60	-41.45
CC1=C(C)NC(=O)C(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)=C1	REAL300004392088	1	46	0.0	-54.08	368.17	5.70	-48.38
CCN1N=C(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C=C1C	REAL300004392089	1	46	0.0	-45.30	363.20	7.15	-38.15
CCCN1C=CC=C1C(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004392090	1	47	0.0	-44.64	363.53	8.47	-36.17
CC(C)(C)N1C=C(CC(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C=N1	REAL300004392091	1	52	0.0	-51.28	406.76	8.25	-43.03
CC(CC(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1)C1=CC=C(F)C(F)=C1	REAL300004392092	1	49	0.0	-49.82	391.51	9.79	-40.03
CC1=CC=C(C2(C(=O)N3CCN(C4=CC=C(C(=O)[O-])C=[NH+]4)CC3)CC2)C(F)=C1	REAL300004392093	1	50	0.0	-49.23	395.35	10.22	-39.01
CCCC1=C(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)N=NN1CC	REAL300004392094	1	51	0.0	-43.07	394.04	7.07	-36.00
O=C([O-])C1=CC=C(N2CCN(C(=O)CC3CC4CC4C3)CC2)[NH+]=C1	REAL300004392095	1	47	0.0	-46.15	357.71	8.85	-37.30
CC1=NNC2=C1CC(C(=O)N1CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC1)CC2	REAL300004392096	1	50	0.0	-51.88	383.26	6.87	-45.01
O=C([O-])C1=CC=C(N2CCN(C(=O)C3=CC=C4NC(C5CC5)=NC4=C3)CC2)[NH+]=C1	REAL300004392097	1	50	0.0	-46.78	396.62	8.44	-38.34
NS(=O)(=O)C1=COC(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)=C1	REAL300004392098	1	42	0.0	-54.00	357.17	0.68	-53.32
O=C([O-])C1=CC=C(N2CCN(C(=O)C3=CN4N=NC=C4C=C3)CC2)[NH+]=C1	REAL300004392099	1	42	0.0	-51.93	345.23	6.01	-45.92
C[C@@H]1CC2=C(C(=O)N3CCN(C4=CC=C(C(=O)[O-])C=N4)CC3)NN=C2[C@H](C)O1	REAL300004392100	0	51	0.0	-47.96	399.77	5.55	-42.41
C[C@@H]1CC2=C(NN=C2C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=N3)CC2)[C@H](C)O1	REAL300004392100	1	51	0.0	-45.40	394.11	5.94	-39.46
C[C@@H]1CC2=C(C(=O)N3CCN(C4=CC=C(C(=O)[O-])C=[NH+]4)CC3)NN=C2[C@H](C)O1	REAL300004392100	1	51	0.0	-47.96	399.77	5.55	-42.41
C[C@@H]1CC2=C(NN=C2C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)[C@H](C)O1	REAL300004392100	1	51	0.0	-45.40	394.11	5.94	-39.46
O=C([O-])C1=CC=C(N2CCN(C(=O)CCNC3=CN=CN=C3)CC2)[NH+]=C1	REAL300004392101	1	46	0.0	-52.27	368.89	5.41	-46.86
O=C([O-])C1=CC=C(N2CCN(C(=O)CC3CC4(CCC4)C3)CC2)[NH+]=C1	REAL300004392102	1	50	0.0	-46.10	380.67	9.39	-36.71
O=C([O-])C1=CC=C(N2CCN(C(=O)C[C@@H](O)C3=CC=CC=C3)CC2)[NH+]=C1	REAL300004392103	1	47	0.0	-48.99	372.26	6.95	-42.04
O=C([O-])C1=CC=C(N2CCN(C(=O)C3=NOC(CF)=C3)CC2)[NH+]=C1	REAL300004392104	1	39	0.0	-44.76	323.74	6.27	-38.49
O=C([O-])C1=CC=C(N2CCN(C(=O)C3CCCC(F)(F)CC3)CC2)[NH+]=C1	REAL300004392105	1	49	0.0	-48.70	369.29	8.60	-40.10
O=C([O-])C1=CC=C(N2CCN(C(=O)C3CCC4=CC=NN4C3)CC2)[NH+]=C1	REAL300004392106	1	47	0.0	-48.91	364.75	6.91	-42.00
O=C([O-])C1=CC=C(N2CCN(C(=O)C3=C4C=NSC4=CC=C3)CC2)[NH+]=C1	REAL300004392107	1	42	0.0	-50.43	350.12	7.48	-42.95
CN1C=C(OCC(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C=N1	REAL300004392108	1	44	0.0	-53.19	357.69	6.13	-47.06
O=C([O-])C1=CC=C(N2CCN(C(=O)C3=NC(C4CC4)=NC=C3Cl)CC2)[NH+]=C1	REAL300004392109	1	45	0.0	-43.66	376.45	8.30	-35.36
O=C([O-])C1=CC=C(N2CCN(C(=O)C34CCC(C3)OC4)CC2)[NH+]=C1	REAL300004392110	1	45	0.0	-46.67	336.40	5.54	-41.13
CC1=C(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C2=CC=CC=C2C=N1	REAL300004392111	1	48	0.0	-46.88	383.64	8.49	-38.39
C=CC1(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)CCC1	REAL300004392112	1	44	0.0	-44.85	333.22	7.59	-37.26
CCC1=NOC(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)=C1	REAL300004392113	1	42	0.0	-44.09	338.63	6.38	-37.71
O=C([O-])C1=CC=C(N2CCN(C(=O)C34CCC(C(F)(F)F)(CC3)C4)CC2)[NH+]=C1	REAL300004392114	1	50	0.0	-49.22	384.86	9.01	-40.21
CC(C)[C@@H]1CCC[C@H]1C(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004392115	1	52	0.0	-44.48	379.58	9.03	-35.45
C[C@@H]1C[C@]2(C(=O)N3CCN(C4=CC=C(C(=O)[O-])C=[NH+]4)CC3)C[C@H]12	REAL300004392116	1	44	0.0	-45.82	339.80	7.88	-37.94
O=C([O-])C1=CC=C(N2CCN(C(=O)C=CC3=CC=NC=C3)CC2)[NH+]=C1	REAL300004392117	1	43	0.0	-49.06	347.88	7.19	-41.87
O=C([O-])C1=CC=C(N2CCN(C(=O)C3CC4=CC=CN=C4C3)CC2)[NH+]=C1	REAL300004392118	1	46	0.0	-48.05	357.52	7.55	-40.50
CC1=CC2=CC(C(=O)N3CCN(C4=CC=C(C(=O)[O-])C=[NH+]4)CC3)=CN=C2C(F)=C1	REAL300004392119	1	48	0.0	-48.05	387.67	8.44	-39.61
CN1C=C(C2=NC(C(=O)N3CCN(C4=CC=C(C(=O)[O-])C=[NH+]4)CC3)=CO2)C=N1	REAL300004392120	1	46	0.0	-46.07	380.24	4.84	-41.23
COC1=C2C=C(C(=O)N3CCN(C4=CC=C(C(=O)[O-])C=[NH+]4)CC3)NC2=C(C)C=C1	REAL300004392121	1	51	0.0	-49.40	400.67	7.81	-41.59
COC1=NC2=CC=C(C(=O)N3CCN(C4=CC=C(C(=O)[O-])C=[NH+]4)CC3)C=C2C=C1	REAL300004392122	1	49	0.0	-48.20	390.70	6.22	-41.98
CCCCOC1=CC=C(CC(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C=C1	REAL300004392123	1	56	0.0	-49.33	438.36	10.27	-39.06
CC(C)(C)C1=CC=NC(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)=C1	REAL300004392124	1	51	0.0	-43.40	390.80	8.82	-34.58
CC1=CN2C(C(=O)N3CCN(C4=CC=C(C(=O)[O-])C=[NH+]4)CC3)=CN=C2S1	REAL300004392125	1	43	0.0	-49.07	356.57	7.73	-41.34
CC(C(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1)C1CCOC1	REAL300004392126	1	47	0.0	-47.86	355.63	5.81	-42.05
CCCC(CCC1=CC=CC=C1)C(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004392127	1	58	0.0	-47.75	442.55	11.79	-35.96
CCC(C)(C)C1CCC(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)CC1	REAL300004392128	1	61	0.0	-45.50	427.74	10.32	-35.18
COC1CC2(C1)CCC(C(=O)N1CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC1)CC2	REAL300004392129	1	57	0.0	-47.30	422.11	8.49	-38.81
O=C([O-])C1=CC=C(N2CCN(C(=O)[C@@H]3CC[C@@H]4C[C@@H]43)CC2)[NH+]=C1	REAL300004392130	1	44	0.0	-45.24	332.39	8.01	-37.23
O=C([O-])C1=CC=C(N2CCN(C(=O)C3COC4COCC43)CC2)[NH+]=C1	REAL300004392131	1	46	0.0	-52.06	344.36	5.69	-46.37
CC1=CC2=CC(C(=O)N3CCN(C4=CC=C(C(=O)[O-])C=[NH+]4)CC3)=CN=C2C=C1	REAL300004392132	1	48	0.0	-46.48	382.20	8.37	-38.11
CCC(CCC1=CC=CC=C1)C(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004392133	1	55	0.0	-47.74	421.07	11.04	-36.70
CN1C=C(C2=CC(C(=O)N3CCN(C4=CC=C(C(=O)[O-])C=[NH+]4)CC3)=NO2)N=N1	REAL300004392134	1	45	0.0	-50.31	374.05	5.63	-44.68
O=C([O-])C1=CC=C(N2CCN(C(=O)CCC3=CC=C4CCOCC4=C3)CC2)[NH+]=C1	REAL300004392135	1	54	0.0	-47.13	419.09	9.33	-37.80
O=C([O-])C1=CC=C(N2CCN(C(=O)C3CC34CCC(F)(F)CC4)CC2)[NH+]=C1	REAL300004392136	1	50	0.0	-48.51	382.33	9.10	-39.41
CC1=CC=NC(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)=C1	REAL300004392137	1	42	0.0	-43.87	335.49	7.15	-36.72
CN(C)C1=CC(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)=CC=C1[N+](=O)[O-]	REAL300004392138	1	50	0.0	-51.25	400.34	8.73	-42.52
CC1CCOC1CC(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004392139	1	47	0.0	-48.19	360.29	7.04	-41.15
CC(C)(C)C1=CN=CC(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)=C1	REAL300004392140	1	51	0.0	-45.17	389.08	7.80	-37.37
COC1CC(CC(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C1(C)C	REAL300004392141	1	53	0.0	-46.46	401.17	7.59	-38.87
CC1=CC(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)=NN1C	REAL300004392142	1	43	0.0	-45.87	341.39	6.28	-39.59
O=C([O-])C1=CC=C(N2CCN(C(=O)C3CCC4(CC4(F)F)C3)CC2)[NH+]=C1	REAL300004392143	1	47	0.0	-48.88	368.11	8.64	-40.24
O=C([O-])C1=CC=C(N2CCN(C(=O)C3CCCC4C3C4(F)F)CC2)[NH+]=C1	REAL300004392144	1	47	0.0	-46.07	360.96	8.64	-37.43
C=C1CC2(C1)CC(C(=O)N1CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC1)C2	REAL300004392145	1	48	0.0	-45.74	372.60	9.06	-36.68
C[C@H]1C2=CC=CC=C2O[C@H]1CC(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004392146	1	51	0.0	-50.00	394.69	9.06	-40.94
CC(C)(C)[C@@H]1CCCC[C@@H]1C(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004392147	1	58	0.0	-42.85	390.28	10.15	-32.70
CC1=C(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C(C(F)F)=NN1C	REAL300004392148	1	46	0.0	-49.88	381.47	6.71	-43.17
O=C([O-])C1=CC=C(N2CCN(C(=O)C3=CC(C4CCCC4)=NN3)CC2)[NH+]=C1	REAL300004392149	1	50	0.0	-46.33	383.05	7.36	-38.97
COC1=CC=CC=C1OC(C)C(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004392150	1	51	0.0	-54.96	395.78	8.45	-46.51
CC1=C(Cl)C=NN1CC(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004392151	1	43	0.0	-53.16	361.43	6.75	-46.41
CCC1=C(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)N2C=C(C)SC2=N1	REAL300004392152	1	49	0.0	-48.60	405.95	9.29	-39.31
O=C([O-])C1=CC=C(N2CCN(C(=O)C3CCC(C4CCCO4)O3)CC2)[NH+]=C1	REAL300004392153	1	52	0.0	-51.97	392.26	7.28	-44.69
CN1N=NC2=C(C(=O)N3CCN(C4=CC=C(C(=O)[O-])C=[NH+]4)CC3)C=CC=C21	REAL300004392154	1	45	0.0	-59.98	360.75	5.92	-54.06
O=C([O-])C1=CC=C(N2CCN(C(=O)C3=CN=C4OCCCC4=C3)CC2)[NH+]=C1	REAL300004392155	1	47	0.0	-51.26	368.20	4.96	-46.30
O=C([O-])C1=CC=C(N2CCN(C(=O)C3=CC(C4=CC=NC=C4)=NO3)CC2)[NH+]=C1	REAL300004392156	1	45	0.0	-46.92	370.09	6.75	-40.17
CC1=CC2=C(C=C(C(=O)N3CCN(C4=CC=C(C(=O)[O-])C=[NH+]4)CC3)S2)S1	REAL300004392157	1	43	0.0	-46.01	367.46	8.63	-37.38
O=C([O-])C1=CC=C(N2CCN(C(=O)CC34CCC(CC3)C4)CC2)[NH+]=C1	REAL300004392158	1	50	0.0	-45.47	367.54	9.03	-36.44
O=C([O-])C1=CC=C(N2CCN(C(=O)C3CC=CC4=CC=CC=C43)CC2)[NH+]=C1	REAL300004392159	1	48	0.0	-49.00	374.19	9.80	-39.20
O=C([O-])C1=CC=C(N2CCN(C(=O)C3=CC(Cl)=CS3)CC2)[NH+]=C1	REAL300004392160	1	37	0.0	-47.12	325.25	6.88	-40.24
CC1=CC=C(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)N1	REAL300004392161	1	41	0.0	-47.35	325.32	6.49	-40.86
CCCOCCCC(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004392162	1	49	0.0	-48.64	382.48	7.06	-41.58
O=C([O-])C1=CC=C(N2CCN(C(=O)C3=CN4C=NN=C4C=N3)CC2)[NH+]=C1	REAL300004392163	1	41	0.0	-49.70	336.39	7.66	-42.04
O=C([O-])C1=CC=C(N2CCN(C(=O)C3=CC=CC4=NC=CC=C34)CC2)[NH+]=C1	REAL300004392164	1	45	0.0	-48.44	359.16	7.79	-40.65
O=C([O-])C1=CC=C(N2CCN(C(=O)C3=C4SC=CC4=CN=C3)CC2)[NH+]=C1	REAL300004392165	1	42	0.0	-46.80	351.60	6.95	-39.85
CC(C)C(C)C(C)CC(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004392166	1	54	0.0	-45.00	389.21	8.94	-36.06
COC1CC2(C1)CC(C(=O)N1CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC1)C2	REAL300004392167	1	51	0.0	-47.65	392.15	7.69	-39.96
CC1=CC2=C(OCC2)C(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)=C1	REAL300004392168	1	48	0.0	-48.96	377.46	7.96	-41.00
CC(C)OCC1=CC=CC=C1CC(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004392169	1	56	0.0	-49.77	435.35	9.92	-39.85
CC1(C)CCC(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)CO1	REAL300004392170	1	50	0.0	-45.12	369.47	6.61	-38.51
O=C([O-])C1=CC=C(N2CCN(C(=O)C3CCCCC34CCC4)CC2)[NH+]=C1	REAL300004392171	1	53	0.0	-44.96	376.90	9.55	-35.41
CC12CC(C(=O)N3CCN(C4=CC=C(C(=O)[O-])C=[NH+]4)CC3)(CO1)CCC2	REAL300004392172	1	51	0.0	-46.46	368.50	6.66	-39.80
O=C([O-])C1=CC=C(N2CCN(C(=O)[C@@H]3CCCC[C@H]3C3=CC=CC=C3)CC2)[NH+]=C1	REAL300004392173	1	56	0.0	-46.58	419.48	11.15	-35.43
O=C([O-])C1=CC=C(N2CCN(C(=O)C3=C(C4CC4)C=CO3)CC2)[NH+]=C1	REAL300004392174	1	44	0.0	-45.20	348.60	7.92	-37.28
O=C([O-])C1=CC=C(N2CCN(C(=O)C3=CC(C4=CC=CC=N4)=NN3)CC2)[NH+]=C1	REAL300004392175	1	46	0.0	-51.03	374.19	6.11	-44.92
O=C([O-])C1=CC=C(N2CCN(C(=O)C3=CC=C(C4=CC=CC=N4)S3)CC2)[NH+]=C1	REAL300004392176	1	46	0.0	-48.82	383.55	8.39	-40.43
CC1(CC(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)CCCO1	REAL300004392177	1	47	0.0	-45.46	351.28	7.12	-38.34
O=C([O-])C1=CC=C(N2CCN(C(=O)C3CC3(F)F)CC2)[NH+]=C1	REAL300004392178	1	37	0.0	-50.47	305.44	6.39	-44.08
CC1(C)C(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C1(F)F	REAL300004392179	1	43	0.0	-45.88	340.21	7.47	-38.41
O=C([O-])C1=CC=C(N2CCN(C(=O)C3C(F)(F)C34CCC4)CC2)[NH+]=C1	REAL300004392180	1	44	0.0	-46.39	351.90	8.27	-38.12
CC1=C(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)OC(S(N)(=O)=O)=C1	REAL300004392181	1	45	0.0	-49.72	374.83	1.33	-48.39
O=C([O-])C1=CC=C(N2CCN(C(=O)C3=CC=C(C4CC4(F)F)C=C3)CC2)[NH+]=C1	REAL300004392182	1	47	0.0	-47.21	381.08	9.65	-37.56
O=C([O-])C1=CC=C(N2CCN(C(=O)C3CCC4(CC4(F)F)CC3)CC2)[NH+]=C1	REAL300004392183	1	50	0.0	-49.64	378.09	9.00	-40.64
O=C([O-])C1=CC=C(N2CCN(C(=O)C3CC4(CC4(F)F)C3)CC2)[NH+]=C1	REAL300004392184	1	44	0.0	-50.57	355.52	8.23	-42.34
O=C([O-])C1=CC=C(N2CCN(C(=O)C3(C4CCOCC4)CC3(F)F)CC2)[NH+]=C1	REAL300004392185	1	51	0.0	-53.62	388.37	7.35	-46.27
O=C([O-])C1=CC=C(N2CCN(C(=O)C3(C4CCC4)CC3(F)F)CC2)[NH+]=C1	REAL300004392186	1	47	0.0	-45.71	348.75	8.09	-37.62
CC1=NNC(CCC(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)=C1	REAL300004392187	1	46	0.0	-48.55	367.20	6.18	-42.37
C[NH+](C)CCC1=CC=CC(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=N3)CC2)=C1	REAL300004392188	0	54	0.0	-86.39	419.90	10.06	-76.33
CC(CN1C=CN=C1)C(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004392189	1	46	0.0	-48.92	361.13	8.35	-40.57
O=C([O-])C1=CC=C(N2CCN(C(=O)CN3N=NC4=CC=CC=C43)CC2)[NH+]=C1	REAL300004392190	1	45	0.0	-57.62	367.30	6.46	-51.16
O=C([O-])C1=CC=C(N2CCN(C(=O)C3=NC4=CC=CNC4=C3)CC2)[NH+]=C1	REAL300004392191	1	43	0.0	-53.19	346.40	6.47	-46.72
CN1C=NC2=C1CCCC2C(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004392192	1	50	0.0	-47.05	383.21	9.15	-37.90
O=C([O-])C1=CC=C(N2CCN(C(=O)C3=CC=CN4N=NC=C34)CC2)[NH+]=C1	REAL300004392193	1	42	0.0	-55.45	345.67	6.08	-49.37
C[NH+](C)CCOC1=CC=C(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=N3)CC2)C=C1	REAL300004392194	0	55	0.0	-83.20	426.52	9.01	-74.19
COCC1=CC=C(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)N1	REAL300004392195	1	45	0.0	-48.81	357.70	5.44	-43.37
CC1=C(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C=NN1C(C)C(C)C	REAL300004392196	1	55	0.0	-45.29	419.26	8.62	-36.67
O=C([O-])C1=CC=C(N2CCN(C(=O)CC3CC4(CC4)C3)CC2)[NH+]=C1	REAL300004392197	1	47	0.0	-46.46	364.21	8.93	-37.53
CCCSC1=CC=CC(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)=C1	REAL300004392198	1	50	0.0	-48.05	400.68	9.99	-38.06
O=C([O-])C1=CC=C(N2CCN(C(=O)CC3=CN=CN=C3)CC2)[NH+]=C1	REAL300004392199	1	41	0.0	-52.72	333.61	6.44	-46.28
COC1=CC=C2C(=C1)CCCC2C(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004392200	1	54	0.0	-49.25	409.80	9.19	-40.06
CCCCSC1=CC=CC(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)=C1	REAL300004392201	1	53	0.0	-47.96	422.18	10.78	-37.18
CC1=NC=NC2=C1CC(C(=O)N1CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC1)CC2	REAL300004392202	1	51	0.0	-50.31	391.58	8.51	-41.80
CCC(C)CC(C)C(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004392203	1	51	0.0	-45.72	376.05	8.47	-37.25
CC1=NN(C)C(CC(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)=C1	REAL300004392204	1	46	0.0	-54.59	366.17	6.54	-48.05
COC1=CC=CC(CC(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)=N1	REAL300004392205	1	46	0.0	-52.54	369.65	5.43	-47.11
O=C([O-])C1=CC=C(N2CCN(C(=O)CC3=CSC(Cl)=C3)CC2)[NH+]=C1	REAL300004392206	1	40	0.0	-48.57	351.03	8.03	-40.54
CC(C)OC1=CC=C(F)C=C1C(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004392207	1	50	0.0	-45.89	395.22	8.94	-36.95
CC(CC(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1)CC(F)(F)F	REAL300004392208	1	45	0.0	-49.80	356.62	7.80	-42.00
CC1(C)CC2(CC2C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C1	REAL300004392209	1	50	0.0	-44.47	381.82	9.42	-35.05
O=C([O-])C1=CC=C(N2CCN(C(=O)CC3CCC4(CCCC4)CC3)CC2)[NH+]=C1	REAL300004392210	1	59	0.0	-45.27	421.59	10.84	-34.43
O=C([O-])C1=CC=C(N2CCN(C(=O)C3CCCC34CCC4)CC2)[NH+]=C1	REAL300004392211	1	50	0.0	-45.65	364.59	9.32	-36.33
CC1COC2=C(C(=O)N3CCN(C4=CC=C(C(=O)[O-])C=[NH+]4)CC3)C=CC=C21	REAL300004392212	1	48	0.0	-49.24	376.60	7.91	-41.33
O=C([O-])C1=CC=C(N2CCN(C(=O)C3CC(C4CCC4)C3)CC2)[NH+]=C1	REAL300004392213	1	50	0.0	-45.78	379.12	9.38	-36.40
O=C([O-])C1=CC=C(N2CCN(C(=O)C3=CN=C4CCOCC4=C3)CC2)[NH+]=C1	REAL300004392214	1	47	0.0	-46.75	366.49	5.53	-41.22
O=C([O-])C1=CC=C(N2CCN(C(=O)CC3COCC4=CC=CC=C43)CC2)[NH+]=C1	REAL300004392215	1	51	0.0	-48.45	389.29	8.31	-40.14
CC1=NN=C2CC(C(=O)N3CCN(C4=CC=C(C(=O)[O-])C=[NH+]4)CC3)CN12	REAL300004392216	1	46	0.0	-56.22	359.06	7.67	-48.55
O=C([O-])C1=CC=C(N2CCN(C(=O)CC3CCCCCC3(F)F)CC2)[NH+]=C1	REAL300004392217	1	52	0.0	-43.71	381.80	9.12	-34.59
O=C([O-])C1=CC=C(N2CCN(C(=O)[C@@H]3CC3(F)F)CC2)[NH+]=C1	REAL300004392218	1	37	0.0	-46.25	307.19	6.54	-39.71
O=C([O-])C1=CC=C(N2CCN(C(=O)[C@H]3CC3(F)F)CC2)[NH+]=C1	REAL300004392219	1	37	0.0	-50.28	305.20	6.41	-43.87
CC12CC(CC(=O)N3CCN(C4=CC=C(C(=O)[O-])C=[NH+]4)CC3)(C1)CO2	REAL300004392220	1	48	0.0	-50.04	366.62	6.67	-43.37
CC1CC(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)CCS1(=O)=O	REAL300004392221	1	49	0.0	-59.39	376.82	4.34	-55.05
O=C([O-])C1=CC=C(N2CCN(C(=O)[C@@H]3C[C@@H]4CCCCC[C@H]34)CC2)[NH+]=C1	REAL300004392222	1	53	0.0	-45.58	381.15	9.37	-36.21
C[C@@H]1C[C@@]2(C(=O)N3CCN(C4=CC=C(C(=O)[O-])C=[NH+]4)CC3)C[C@@H]12	REAL300004392223	1	44	0.0	-45.99	341.03	7.89	-38.10
O=C([O-])C1=CC=C(N2CCN(C(=O)[C@@H]3C[C@]34CCCC3=CC=CC=C34)CC2)[NH+]=C1	REAL300004392224	1	54	0.0	-45.89	406.84	11.30	-34.59
CCC1=CN2CC(C(=O)N3CCN(C4=CC=C(C(=O)[O-])C=[NH+]4)CC3)CCC2=N1	REAL300004392225	1	53	0.0	-51.08	407.35	9.10	-41.98
O=C([O-])C1=CC=C(N2CCN(C(=O)CCC34CCC(CC3)C4)CC2)[NH+]=C1	REAL300004392226	1	53	0.0	-45.82	392.68	9.75	-36.07
O=C([O-])C1=CC=C(N2CCN(C(=O)C3=CN=CC(N4C=CN=C4)=N3)CC2)[NH+]=C1	REAL300004392227	1	45	0.0	-46.65	366.48	8.15	-38.50
CC1(C)CC2=CC=CC(CC(=O)N3CCN(C4=CC=C(C(=O)[O-])C=[NH+]4)CC3)=C2O1	REAL300004392228	1	54	0.0	-48.02	421.31	9.66	-38.36
COC1=CN=NC(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)=C1	REAL300004392229	1	42	0.0	-43.97	338.41	4.34	-39.63
CC1CCC(OCCCC(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)CC1	REAL300004392230	1	59	0.0	-48.26	441.65	9.67	-38.59
O=C([O-])C1=CC=C(N2CCN(C(=O)C(F)C3CCC3)CC2)[NH+]=C1	REAL300004392231	1	43	0.0	-46.42	333.02	7.45	-38.97
O=C([O-])C1=CC=C(N2CCN(C(=O)C(F)C3CCOC3)CC2)[NH+]=C1	REAL300004392232	1	44	0.0	-48.14	340.66	5.51	-42.63
CCC1(C)CCC(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)O1	REAL300004392233	1	50	0.0	-50.33	374.45	7.83	-42.50
O=C([O-])C1=CC=C(N2CCN(C(=O)C3=CC=C4SN=CC4=C3)CC2)[NH+]=C1	REAL300004392234	1	42	0.0	-49.49	351.39	7.60	-41.89
O=C([O-])C1=CC=C(N2CCN(C(=O)C3=CN([C@@H]4COC[C@@H]4F)N=N3)CC2)[NH+]=C1	REAL300004392235	1	47	0.0	-45.26	376.18	4.82	-40.44
O=C([O-])C1=CC=C(N2CCN(C(=O)C3CC4(CCC4)CO3)CC2)[NH+]=C1	REAL300004392236	1	48	0.0	-50.04	363.53	7.61	-42.43
O=C([O-])C1=CC=C(N2CCN(C(=O)C3=NC4=NC=CN4C=C3)CC2)[NH+]=C1	REAL300004392237	1	42	0.0	-47.76	341.06	9.39	-38.37
O=C([O-])C1=CC=C(N2CCN(C(=O)CC3CCCCC3(F)F)CC2)[NH+]=C1	REAL300004392238	1	49	0.0	-43.75	373.77	8.78	-34.97
CN1N=CC=C1C1=CC=C(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C=C1	REAL300004392239	1	50	0.0	-50.54	392.64	8.31	-42.23
O=C([O-])C1=CC=C(N2CCN(C(=O)C3CC4(CC(F)C4)C3)CC2)[NH+]=C1	REAL300004392240	1	47	0.0	-45.28	365.30	8.82	-36.46
O=C([O-])C1=CC=C(N2CCN(C(=O)C34CC(C3)OC4)CC2)[NH+]=C1	REAL300004392241	1	42	0.0	-46.46	322.68	5.18	-41.28
O=C([O-])C1=CC=C(N2CCN(C(=O)C34CCC(C3)S(=O)(=O)CC4)CC2)[NH+]=C1	REAL300004392242	1	50	0.0	-58.51	371.13	4.35	-54.16
O=C([O-])C1=CC=C(N2CCN(C(=O)C3CCCC4=NC=CC=C43)CC2)[NH+]=C1	REAL300004392243	1	49	0.0	-50.23	375.50	8.07	-42.16
O=C([O-])C1=CC=C(N2CCN(C(=O)CCC3=C(F)C=CC=C3Cl)CC2)[NH+]=C1	REAL300004392244	1	46	0.0	-46.22	384.76	9.70	-36.52
CN1C=C(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C2=CC(Cl)=CC=C21	REAL300004392245	1	47	0.0	-52.28	391.12	9.84	-42.44
O=C([O-])C1=CC=C(N2CCN(C(=O)C3=CC=C(CCF)C=C3)CC2)[NH+]=C1	REAL300004392246	1	46	0.0	-47.08	369.10	9.01	-38.07
O=C([O-])C1=CC=C(N2CCN(C(=O)C3CC4=CSC=C4C3)CC2)[NH+]=C1	REAL300004392247	1	44	0.0	-47.06	355.78	8.39	-38.67
O=C([O-])C1=CC=C(N2CCN(C(=O)C3=CC4=CN=NN4C=C3)CC2)[NH+]=C1	REAL300004392248	1	42	0.0	-52.72	345.08	6.16	-46.56
CCC1=CC=CC(CC)=C1CC(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004392249	1	55	0.0	-47.29	412.41	10.70	-36.59
CC1(C)CCCC(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)CC1	REAL300004392250	1	55	0.0	-45.30	392.85	9.38	-35.92
CC(C)[C@H]1CC[C@@H](C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)CC1	REAL300004392251	1	55	0.0	-45.07	391.21	9.50	-35.57
O=C([O-])C1=CC=C(N2CCN(C(=O)C3=CC=C(OCC(F)F)C=C3)CC2)[NH+]=C1	REAL300004392252	1	47	0.0	-52.54	381.78	7.90	-44.64
CC1=CN2C=C(C(=O)N3CCN(C4=CC=C(C(=O)[O-])C=[NH+]4)CC3)C=CC2=N1	REAL300004392253	1	46	0.0	-50.25	372.09	8.73	-41.52
C[C@H]1C(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)[C@H]1C	REAL300004392254	1	43	0.0	-45.46	331.60	7.42	-38.04
CC1=NC(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)=C2C=CNC2=N1	REAL300004392255	1	45	0.0	-47.17	362.98	7.18	-39.99
O=C([O-])C1=CC=C(N2CCN(C(=O)CC3=CC=CC(OCC4CC4)=C3)CC2)[NH+]=C1	REAL300004392256	1	54	0.0	-49.49	427.04	10.27	-39.22
O=C([O-])C1=CC=C(N2CCN(C(=O)C3CCOC4(CCCCC4)C3)CC2)[NH+]=C1	REAL300004392257	1	57	0.0	-47.91	410.00	8.65	-39.26
CC(C)N1C=C(C2CC2C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C=N1	REAL300004392258	1	53	0.0	-47.96	416.03	8.95	-39.01
C[C@@H]1OCC[C@@H]1C(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004392259	1	44	0.0	-48.11	331.10	5.71	-42.40
CC1(C)CC(CC(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)CO1	REAL300004392260	1	50	0.0	-49.02	380.23	7.03	-41.99
O=C([O-])C1=CC=C(N2CCN(C(=O)CC3CC4(CCC4)CO3)CC2)[NH+]=C1	REAL300004392261	1	51	0.0	-48.88	387.65	8.29	-40.59
COC1=CC(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)=CC(F)=C1F	REAL300004392262	1	44	0.0	-47.98	361.59	6.87	-41.11
COC1=CC2=CC=CN=C2C(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)=C1	REAL300004392263	1	49	0.0	-50.26	386.53	7.32	-42.94
O=C([O-])C1=CC=C(N2CCN(C(=O)C3=CC=CC(C4=NNC=C4)=C3)CC2)[NH+]=C1	REAL300004392264	1	47	0.0	-47.13	378.46	7.45	-39.68
CC1=C2NN=C(C(=O)N3CCN(C4=CC=C(C(=O)[O-])C=[NH+]4)CC3)C2=CC=C1	REAL300004392265	1	46	0.0	-45.61	366.81	7.34	-38.27
O=C([O-])C1=CC=C(N2CCN(C(=O)C3CCC4(CCOCC4)O3)CC2)[NH+]=C1	REAL300004392266	1	52	0.0	-50.41	388.58	6.95	-43.46
O=C([O-])C1=CC=C(N2CCN(C(=O)C3CCC4(CCC4)O3)CC2)[NH+]=C1	REAL300004392267	1	48	0.0	-50.54	364.68	7.90	-42.64
CC1CCCC(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)CC1	REAL300004392268	1	52	0.0	-44.92	370.91	8.86	-36.06
CC(C(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1)C1=CC=CC2=CC=CC=C21	REAL300004392269	1	52	0.0	-48.55	400.89	10.97	-37.58
CC(C(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1)C1=CC=CC=C1Cl	REAL300004392270	1	46	0.0	-44.59	372.33	9.28	-35.31
CC(F)(F)[C@@H]1C[C@H]1C(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004392271	1	43	0.0	-45.18	347.42	7.74	-37.44
CC(C(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1)N1C=CC(C2CC2)=N1	REAL300004392272	1	50	0.0	-51.39	392.67	8.14	-43.25
O=C([O-])C1=CC=C(N2CCN(C(=O)C(C3=CC=C(F)C=C3)C3CC3)CC2)[NH+]=C1	REAL300004392273	1	50	0.0	-48.16	397.12	10.33	-37.83
CC1=CC=CC=C1C1=CC(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)=NO1	REAL300004392274	1	49	0.0	-42.88	395.28	9.68	-33.20
O=C([O-])C1=CC=C(N2CCN(C(=O)C3=CC(C4CCC4)=NO3)CC2)[NH+]=C1	REAL300004392275	1	46	0.0	-43.85	362.46	7.48	-36.37
CC12CC(C(=O)N3CCN(C4=CC=C(C(=O)[O-])C=[NH+]4)CC3)(C1)CCO2	REAL300004392276	1	48	0.0	-47.79	356.79	6.18	-41.61
CC1=CC(C(F)(F)C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)=CS1	REAL300004392277	1	43	0.0	-43.58	364.04	8.15	-35.43
CN1C=C(C(F)(F)C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C=N1	REAL300004392278	1	43	0.0	-47.71	355.60	6.18	-41.53
O=C([O-])C1=CC=C(N2CCN(C(=O)[C@@H]3C[C@@H]3C(F)F)CC2)[NH+]=C1	REAL300004392279	1	40	0.0	-47.93	321.21	7.38	-40.55
COC1=CC([C@@H](C)CC(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)=CC=C1C	REAL300004392280	1	56	0.0	-47.31	428.38	9.72	-37.59
CC(C)CN1N=CC=C1[C@@H]1C[C@H]1C(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004392281	1	56	0.0	-48.71	436.79	10.04	-38.67
CC(C)CN1C=C([C@@H]2C[C@H]2C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C=N1	REAL300004392282	1	56	0.0	-47.76	438.68	9.97	-37.79
O=C([O-])C1=CC=C(N2CCN(C(=O)C3CC4CCCCCCC43)CC2)[NH+]=C1	REAL300004392283	1	56	0.0	-45.48	396.04	9.98	-35.50
O=C([O-])C1=CC=C(N2CCN(C(=O)C3CCCC4(CCC4)C3)CC2)[NH+]=C1	REAL300004392284	1	53	0.0	-45.68	388.62	9.51	-36.17
O=C([O-])C1=CC=C(N2CCN(C(=O)C3=CC=CC4=C3COC4)CC2)[NH+]=C1	REAL300004392285	1	45	0.0	-47.56	355.54	6.73	-40.83
CC1CC(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)CCS1	REAL300004392286	1	47	0.0	-47.27	354.75	8.23	-39.04
O=C([O-])C1=CC=C(N2CCN(C(=O)C3=NN4CC5(CC5)CC4=C3)CC2)[NH+]=C1	REAL300004392287	1	48	0.0	-44.69	377.50	7.95	-36.74
CC1(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C=CCCC1	REAL300004392288	1	47	0.0	-45.21	344.19	7.86	-37.35
O=C([O-])C1=CC=C(N2CCN(C(=O)C3(C4CCC4)CC3)CC2)[NH+]=C1	REAL300004392289	1	47	0.0	-45.38	348.50	8.18	-37.20
O=C([O-])C1=CC=C(N2CCN(C(=O)C3(C4=CC=NC=C4)CC3)CC2)[NH+]=C1	REAL300004392290	1	46	0.0	-45.94	363.84	7.76	-38.18
CC(C)(C(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1)N1C=CC(C2CC2)=N1	REAL300004392291	1	53	0.0	-43.24	400.18	9.19	-34.05
CCCCC[C@@H](O)CC(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004392292	1	52	0.0	-49.26	400.63	6.93	-42.33
O=C([O-])C1=CC=C(N2CCN(C(=O)CC3CCS(=O)(=O)CC3)CC2)[NH+]=C1	REAL300004392293	1	49	0.0	-55.59	382.43	4.72	-50.87
CC1=C(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)N2C=CC=CC2=N1	REAL300004392294	1	46	0.0	-49.45	371.94	8.50	-40.95
COC12CCC(C(=O)N3CCN(C4=CC=C(C(=O)[O-])C=[NH+]4)CC3)(CC1)C2	REAL300004392295	1	51	0.0	-49.15	375.90	6.75	-42.40
O=C([O-])C1=CC=C(N2CCN(C(=O)C34CC5CC(CC(C5)O3)C4)CC2)[NH+]=C1	REAL300004392296	1	52	0.0	-44.02	372.46	7.74	-36.28
COC1CC(CCC(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C1	REAL300004392297	1	50	0.0	-48.37	387.10	7.26	-41.11
CC(C)CC1=NC=CC(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)=N1	REAL300004392298	1	50	0.0	-43.16	391.07	8.24	-34.92
CC1=CC=C(C(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C2CC2)C=C1	REAL300004392299	1	53	0.0	-46.15	412.13	10.94	-35.21
CCC1=C(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)N2C=CC=CC2=N1	REAL300004392300	1	49	0.0	-49.22	393.38	9.25	-39.97
CC1=CC(F)=CC=C1C1(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)CC1	REAL300004392301	1	50	0.0	-45.38	387.60	9.83	-35.55
CC1=CC=C(F)C=C1C1(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)CC1	REAL300004392302	1	50	0.0	-43.33	389.10	10.08	-33.25
O=C([O-])C1=CC=C(N2CCN(C(=O)C3(C4=CC=C([N+](=O)[O-])C=C4)CC3)CC2)[NH+]=C1	REAL300004392303	1	49	0.0	-50.85	396.91	10.17	-40.68
COC1=C(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C2=CC=CN=C2C=C1	REAL300004392304	1	49	0.0	-48.36	393.00	7.20	-41.16
CCC1=C(C)C(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)=NO1	REAL300004392305	1	45	0.0	-42.56	355.94	7.53	-35.03
O=C([O-])C1=CC=C(N2CCN(C(=O)C3=NNC=C3C3CCC3)CC2)[NH+]=C1	REAL300004392306	1	47	0.0	-45.01	363.44	7.13	-37.88
CC1CC(C)(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)CC(C)O1	REAL300004392307	1	53	0.0	-46.30	363.39	7.27	-39.03
O=C([O-])C1=CC=C(N2CCN(C(=O)[C@]34COC[C@H]3C4(F)F)CC2)[NH+]=C1	REAL300004392309	1	42	0.0	-46.34	338.18	5.32	-41.02
CC1=CC=C(F)C=C1C(F)(F)C(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004392310	1	46	0.0	-45.21	371.89	8.81	-36.40
CCC1=CC=CC=C1C(F)(F)C(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004392311	1	49	0.0	-44.11	385.26	9.44	-34.67
O=C([O-])C1=CC=C(N2CCN(C(=O)CC3=C4NC=CC=C4N=C3)CC2)[NH+]=C1	REAL300004392312	1	46	0.0	-62.04	370.35	6.62	-55.42
COC1=C2NC=C(CC(=O)N3CCN(C4=CC=C(C(=O)[O-])C=[NH+]4)CC3)C2=CC=C1	REAL300004392313	1	51	0.0	-51.91	405.41	7.78	-44.13
O=C([O-])C1=CC=C(N2CCN(C(=O)CN3C=NC=N3)CC2)[NH+]=C1	REAL300004392314	1	39	0.0	-57.81	318.96	7.25	-50.56
COCC(C)(O)CC(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004392315	1	47	0.0	-51.50	363.25	3.90	-47.60
CC1=C(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)NC2=C1CCCC2	REAL300004392316	1	51	0.0	-45.14	393.15	8.33	-36.81
O=C([O-])C1=CC=C(N2CCN(C(=O)C3=CC(CC4CCC4)=CN3)CC2)[NH+]=C1	REAL300004392317	1	51	0.0	-48.11	394.74	9.28	-38.83
CC1=C(C)NC(C=CC(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)=N1	REAL300004392318	1	47	0.0	-46.69	376.81	6.96	-39.73
CC1=CNC(C=CC(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)=N1	REAL300004392319	1	44	0.0	-46.79	357.14	6.46	-40.33
CCC1=C(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C=CS1	REAL300004392320	1	43	0.0	-44.17	348.01	7.88	-36.29
C[NH+](C)[C@H]1C[C@H](C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=N3)CC2)C1	REAL300004392321	0	48	0.0	-76.00	367.96	7.77	-68.23
CCCCN1C=C(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)N=N1	REAL300004392322	1	48	0.0	-43.64	381.68	6.72	-36.92
CCCC1=CC(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)=NN1C	REAL300004392323	1	49	0.0	-45.32	384.94	7.80	-37.52
CCCC1=NN(C)C(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)=C1	REAL300004392324	1	49	0.0	-47.58	381.32	7.28	-40.30
C[NH+](C)[C@H]1CC[C@@H](C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=N3)CC2)CC1	REAL300004392325	0	54	0.0	-73.46	387.56	8.50	-64.96
O=C([O-])C1=CC=C(N2CCN(C(=O)C3=C4CCCCC4=NNC3=O)CC2)[NH+]=C1	REAL300004392326	1	49	0.0	-43.79	374.40	5.38	-38.41
CC(C)CC1=CC(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)=NO1	REAL300004392327	1	48	0.0	-42.49	377.50	8.18	-34.31
CC1=[NH+]C=C2C=CC(C(=O)N3CCN(C4=CC=C(C(=O)[O-])C=N4)CC3)=CN21	REAL300004392328	0	46	0.0	-75.53	375.25	9.18	-66.35
CC1=CN2CC(C(=O)N3CCN(C4=CC=C(C(=O)[O-])C=[NH+]4)CC3)CCC2=N1	REAL300004392329	1	50	0.0	-51.48	385.79	8.37	-43.11
O=C([O-])C1=CC=C(N2CCN(C(=O)C3(CC4=NNN=C4)CCCC3)CC2)[NH+]=C1	REAL300004392330	1	52	0.0	-53.86	387.33	6.13	-47.73
O=C([O-])C1=CC=C(N2CCN(C(=O)C3=CN=C4COCCC4=C3)CC2)[NH+]=C1	REAL300004392331	1	47	0.0	-46.86	366.48	5.56	-41.30
CCC1=CC([N+](=O)[O-])=CC=C1C(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004392332	1	48	0.0	-48.91	384.54	9.44	-39.47
CC1=CC(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)=NN1CC(F)(F)F	REAL300004392333	1	46	0.0	-47.47	380.97	7.51	-39.96
CN1C=C(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C2=CC=CC(Cl)=C21	REAL300004392334	1	47	0.0	-50.01	385.25	9.47	-40.54
CC1=C(C2CC2)ON=C1C(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004392335	1	46	0.0	-42.30	366.25	8.31	-33.99
CC1=C(C2=CC=CC=C2)ON=C1C(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004392336	1	49	0.0	-42.45	395.45	9.80	-32.65
O=C([O-])C1=CC=C(N2CCN(C(=O)C3=C(F)C=CC4=NNC=C43)CC2)[NH+]=C1	REAL300004392337	1	43	0.0	-49.60	356.89	6.31	-43.29
CCC1=CC=NC(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)=C1	REAL300004392338	1	45	0.0	-43.56	356.93	7.89	-35.67
O=C([O-])C1=CC=C(N2CCN(C(=O)C34CC(C(F)(F)F)(C3)CO4)CC2)[NH+]=C1	REAL300004392339	1	45	0.0	-44.94	366.96	6.77	-38.17
O=C([O-])C1=CC=C(N2CCN(C(=O)C=CC3=CN=CC(F)=C3)CC2)[NH+]=C1	REAL300004392340	1	43	0.0	-48.51	354.14	7.24	-41.27
O=C([O-])C1=CC=C(N2CCN(C(=O)C3=CN=CC(N4C=CC=N4)=N3)CC2)[NH+]=C1	REAL300004392341	1	45	0.0	-46.41	368.89	6.88	-39.53
O=C([O-])C1=CC=C(N2CCN(C(=O)C3=CC(F)=CC4=CN=CC=C43)CC2)[NH+]=C1	REAL300004392342	1	45	0.0	-47.11	365.56	7.96	-39.15
CN1N=NC=C1C1=CC=C(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C=C1	REAL300004392343	1	49	0.0	-53.24	386.90	7.13	-46.11
CC(C)(C)C1=CC=CN=C1C(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004392344	1	51	0.0	-45.24	379.56	8.52	-36.72
CC1=C(F)C=CC=C1C1(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)CC1	REAL300004392345	1	50	0.0	-46.74	386.34	9.83	-36.91
O=C([O-])C1=CC=C(N2CCN(C(=O)C3(C4=CC=CS4)CCCC3)CC2)[NH+]=C1	REAL300004392346	1	50	0.0	-43.29	383.58	9.30	-33.99
N#CC1(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)CC2CC2C1	REAL300004392347	1	45	0.0	-46.09	344.63	7.38	-38.71
C=C(C)[C@@H]1OCCC[C@H]1C(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004392348	1	51	0.0	-46.07	386.98	7.34	-38.73
CC1=CC(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)=CC2=NNN=C21	REAL300004392349	1	45	0.0	-47.23	358.91	5.25	-41.98
O=C([O-])C1=CC=C(N2CCN(C(=O)C3=NC=C4C=CSC4=C3)CC2)[NH+]=C1	REAL300004392350	1	42	0.0	-45.04	350.94	7.88	-37.16
CN1N=C(C(F)(F)F)C=C1CC(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004392351	1	46	0.0	-56.29	385.40	6.93	-49.36
CC1CC(CC(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C(C)O1	REAL300004392352	1	50	0.0	-48.09	380.73	7.06	-41.03
CCC1=CN2CCC(C(=O)N3CCN(C4=CC=C(C(=O)[O-])C=[NH+]4)CC3)CC2=N1	REAL300004392353	1	53	0.0	-50.05	407.36	9.13	-40.92
O=C([O-])C1=CC=C(N2CCN(C(=O)CC3CCCC4CCCCC34)CC2)[NH+]=C1	REAL300004392354	1	59	0.0	-45.29	414.77	10.66	-34.63
O=C([O-])C1=CC=C(N2CCN(C(=O)C3=COC(Cl)=C3)CC2)[NH+]=C1	REAL300004392355	1	37	0.0	-45.24	317.45	6.07	-39.17
COC1=C2C(C(=O)N3CCN(C4=CC=C(C(=O)[O-])C=[NH+]4)CC3)=CSC2=CC=C1	REAL300004392356	1	47	0.0	-48.12	377.82	9.38	-38.74
O=C([O-])C1=CC=C(N2CCN(C(=O)C3=C4C=CC=CC4=NS3)CC2)[NH+]=C1	REAL300004392357	1	42	0.0	-48.36	351.00	7.42	-40.94
CC1=C(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)SC(F)=C1	REAL300004392358	1	40	0.0	-44.44	333.71	7.24	-37.20
CC1(C)[C@H](C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)[C@@H]1C(F)F	REAL300004392359	1	46	0.0	-47.99	351.53	8.21	-39.78
CN1N=NC2=C(C(=O)N3CCN(C4=CC=C(C(=O)[O-])C=[NH+]4)CC3)C=CC=C21	REAL300004392360	1	45	0.0	-59.98	360.75	5.92	-54.06
O=C([O-])C1=CC=C(N2CCN(C(=O)C3=CC(C4CC4)=CC=N3)CC2)[NH+]=C1	REAL300004392361	1	46	0.0	-43.64	363.41	8.56	-35.08
COC1=NC=C(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C(C)=N1	REAL300004392362	1	45	0.0	-48.36	361.50	2.66	-45.70
CC(CC1=CC=NC=C1)C(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004392363	1	48	0.0	-47.24	374.66	7.74	-39.50
O=C([O-])C1=CC=C(N2CCN(C(=O)C3C4C5CC3CC54)CC2)[NH+]=C1	REAL300004392364	1	45	0.0	-46.43	338.56	8.30	-38.13
O=C([O-])C1=CC=C(N2CCN(C(=O)C3CC(N4C=CN=C4)C3)CC2)[NH+]=C1	REAL300004392365	1	47	0.0	-53.88	369.07	8.74	-45.14
O=C([O-])C1=CC=C(N2CCN(C(=O)C3CCCN4C=NN=C34)CC2)[NH+]=C1	REAL300004392366	1	46	0.0	-49.81	358.31	8.31	-41.50
CC1=CC(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)=CN=N1	REAL300004392367	1	41	0.0	-51.21	330.95	5.21	-46.00
CC1=CC=CC(C(O)C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)=C1	REAL300004392368	1	47	0.0	-47.78	367.44	6.78	-41.00
O=C([O-])C1=CC=C(N2CCN(C(=O)C3(CC4=CC=C(O)C=C4)CC3)CC2)[NH+]=C1	REAL300004392369	1	51	0.0	-49.89	405.78	7.55	-42.34
CC(C)(CC1=NNN=C1)C(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004392370	1	48	0.0	-46.53	361.85	4.96	-41.57
O=C([O-])C1=CC=C(N2CCN(C(=O)C3=CC4=C(CCCC4=O)N3)CC2)[NH+]=C1	REAL300004392371	1	47	0.0	-58.06	369.46	7.27	-50.79
O=C([O-])C1=CC=C(N2CCN(C(=O)C3=COC(CN4C=CC=N4)=C3)CC2)[NH+]=C1	REAL300004392372	1	47	0.0	-50.32	384.68	7.29	-43.03
COC1=CC=C(Cl)C(F)=C1C(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004392373	1	44	0.0	-48.08	375.19	7.47	-40.61
O=C([O-])C1=CC=C(N2CCN(C(=O)C(O)CC3=CC=CC=C3)CC2)[NH+]=C1	REAL300004392374	1	47	0.0	-49.29	370.89	6.88	-42.41
O=C([O-])C1=CC=C(N2CCN(C(=O)C3=C4NCCCN4N=C3)CC2)[NH+]=C1	REAL300004392375	1	46	0.0	-46.80	359.26	4.80	-42.00
CC1=CC(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)=CN1C	REAL300004392376	1	44	0.0	-49.64	345.19	7.43	-42.21
O=C([O-])C1=CC=C(N2CCN(C(=O)C3=CNC(C4=CC=CC=C4)=C3)CC2)[NH+]=C1	REAL300004392377	1	48	0.0	-50.58	381.93	8.81	-41.77
CC1CCCC(O)(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)CC1	REAL300004392378	1	53	0.0	-47.10	377.74	5.83	-41.27
O=C([O-])C1=CC=C(N2CCN(C(=O)CC3=CN=NS3)CC2)[NH+]=C1	REAL300004392379	1	38	0.0	-54.48	322.74	5.10	-49.38
CCOC1=C(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C=CS1	REAL300004392380	1	44	0.0	-47.95	362.48	6.87	-41.08
O=C([O-])C1=CC=C(N2CCN(C(=O)C3=C4NC=CC4=CC(F)=C3)CC2)[NH+]=C1	REAL300004392381	1	44	0.0	-45.63	357.95	7.53	-38.10
CCC1=NNC(CC)=C1CC(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004392382	1	52	0.0	-51.18	405.44	7.43	-43.75
CN(C)C1=NC2=C(C(=O)N3CCN(C4=CC=C(C(=O)[O-])C=[NH+]4)CC3)C=CC=C2O1	REAL300004392383	1	50	0.0	-53.77	399.28	5.97	-47.80
O=C([O-])C1=CC=C(N2CCN(C(=O)[C@@H]3C[C@H]3C3=CC=C(Cl)C=C3)CC2)[NH+]=C1	REAL300004392384	1	47	0.0	-47.19	388.11	10.28	-36.91
CC(C)C[N@@H+]1CCCC(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=N3)CC2)C1	REAL300004392385	0	57	0.0	-79.80	418.52	9.64	-70.16
CC(C)C[N@H+]1CCCC(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=N3)CC2)C1	REAL300004392385	1	57	0.0	-71.20	407.92	9.70	-61.50
CC[N@@H+]1CCCC(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=N3)CC2)C1	REAL300004392386	0	51	0.0	-78.72	371.68	8.12	-70.60
CC[N@H+]1CCCC(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=N3)CC2)C1	REAL300004392386	1	51	0.0	-71.19	372.68	8.37	-62.82
O=C([O-])C1=CC=C(N2CCN(C(=O)[C@@H]3C[C@H]3C3=CC=CC=C3)CC2)[NH+]=C1	REAL300004392387	1	47	0.0	-46.32	371.63	9.96	-36.36
CCC(=CC1=CC=CC=C1)C(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004392388	1	50	0.0	-46.31	375.96	9.57	-36.74
CC1=NC=C(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)O1	REAL300004392389	1	39	0.0	-46.37	317.50	3.26	-43.11
O=C([O-])C1=CC=C(N2CCN(C(=O)C3CCC4=NN=CN4C3)CC2)[NH+]=C1	REAL300004392390	1	46	0.0	-55.69	358.57	8.45	-47.24
C[N@@H+]1CCCC(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=N3)CC2)C1	REAL300004392391	0	48	0.0	-80.86	363.41	7.59	-73.27
C[N@H+]1CCCC(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=N3)CC2)C1	REAL300004392391	1	48	0.0	-75.41	354.00	7.44	-67.97
O=C([O-])C1=CC=C(N2CCN(C(=O)[C@@H]3C[C@H]3C3=CC=CC=C3)CC2)[NH+]=C1	REAL300004392392	1	47	0.0	-46.32	371.63	9.96	-36.36
O=C([O-])C1=CC=C(N2CCN(C(=O)C3=CC4=CC=C(O)C=C4N3)CC2)[NH+]=C1	REAL300004392394	1	45	0.0	-48.49	360.94	5.01	-43.48
CC1=C(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)SN=C1	REAL300004392395	1	39	0.0	-45.55	323.47	5.72	-39.83
O=C([O-])C1=CC=C(N2CCN(C(=O)[C@H]3C[C@@H]3C3=CC=CC=C3)CC2)[NH+]=C1	REAL300004392396	1	47	0.0	-46.57	371.10	9.74	-36.83
CC1C(C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)C1C1=CC=CC=C1	REAL300004392397	1	50	0.0	-45.31	377.74	10.11	-35.20
CCC1=CC=CC=C1[C@@H]1C[C@H]1C(=O)N1CCN(C2=CC=C(C(=O)[O-])C=[NH+]2)CC1	REAL300004392398	1	53	0.0	-45.78	409.09	11.19	-34.59
C[N@@H+]1CCCC(C(C)(C)C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=N3)CC2)C1	REAL300004392399	0	57	0.0	-87.04	402.77	8.54	-78.50
C[N@H+]1CCCC(C(C)(C)C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=N3)CC2)C1	REAL300004392399	1	57	0.0	-79.30	392.12	8.15	-71.15
O=C([O-])C1=CC=C(N2CCN(C(=O)[C@@H]3C[C@H]3C3=CC=CC=C3F)CC2)[NH+]=C1	REAL300004392400	1	47	0.0	-50.23	377.14	9.99	-40.24
O=C([O-])C1=CC=C(N2CCN(C(=O)[C@@H]3C[C@H]3C3=CC=CC(O)=C3)CC2)[NH+]=C1	REAL300004392401	1	48	0.0	-49.23	382.09	6.88	-42.35
O=C([O-])C1=CC=C(N2CCN(C(=O)C34CC(C3)C[N@@H+]4C3CC3)CC2)N=C1	REAL300004392402	0	50	0.0	-74.61	379.05	8.49	-66.12
O=C([O-])C1=CC=C(N2CCN(C(=O)C34CC(C3)C[N@H+]4C3CC3)CC2)N=C1	REAL300004392402	1	50	0.0	-72.76	376.69	8.53	-64.23
O=C([O-])C1=CC=C(N2CCN(C(=O)[C@H]3C[C@H](N4C=NN=C4)C3)CC2)[NH+]=C1	REAL300004392403	1	46	0.0	-55.63	363.37	9.60	-46.03
COC1=CC=CC([C@@H]2C[C@H]2C(=O)N2CCN(C3=CC=C(C(=O)[O-])C=[NH+]3)CC2)=C1	REAL300004392404	1	51	0.0	-49.44	400.89	9.06	-40.38
CN1C=CN=C1C(O)(CCNC(=O)C[N@@H+]1CCCC(C(=O)[O-])C1)C(F)(F)F	REAL300004392474	0	50	0.0	-51.24	389.93	5.02	-46.22
CN1C=CN=C1C(O)(CCNC(=O)C[N@H+]1CCCC(C(=O)[O-])C1)C(F)(F)F	REAL300004392474	1	50	0.0	-51.66	390.45	5.06	-46.60
O=C([O-])C1=CC=C(C(=O)NC2CC[NH+](CCC3=CC=CC=C3)CC2)C=C1	REAL300004392511	0	50	0.0	-80.60	394.72	11.13	-69.47
O=C([O-])COC1=CC=CC(C(=O)NC2CC[NH+](CCC3=CC=CC=C3)CC2)=C1	REAL300004392512	0	54	0.0	-86.17	425.81	11.39	-74.78
O=C([O-])C1=CC=CC(C(=O)NC2CC[NH+](CCC3=CC=CC=C3)CC2)=C1	REAL300004392513	0	50	0.0	-89.33	395.20	11.16	-78.17
O=C([O-])C1=CC=C(C(=O)NC2CC[NH+](CCC3=CC=CC=C3)CC2)S1	REAL300004392514	0	47	0.0	-73.85	389.03	10.29	-63.56
O=C([O-])C1=CC=CC(C(=O)NC2CC[NH+](CCC3=CC=CC=C3)CC2)=N1	REAL300004392515	0	49	0.0	-68.49	392.86	9.39	-59.10
O=C([O-])C1=CC=C(CCC(=O)NC2CC[NH+](CCC3=CC=CC=C3)CC2)C=C1	REAL300004392516	0	56	0.0	-83.88	440.80	12.60	-71.28
O=C([O-])C1=CC(C(=O)NC2CC[NH+](CCC3=CC=CC=C3)CC2)=CC=N1	REAL300004392517	0	49	0.0	-91.91	391.28	9.39	-82.52
O=C([O-])C1=CC=C(C=CC(=O)NC2CC[NH+](CCC3=CC=CC=C3)CC2)C=C1	REAL300004392518	0	54	0.0	-83.80	429.71	12.34	-71.46
O=C([O-])C1=CC(C(=O)NC2CC[NH+](CCC3=CC=CC=C3)CC2)=CC([N+](=O)[O-])=C1	REAL300004392519	0	52	0.0	-80.77	423.35	11.82	-68.95
O=C([O-])C1=CC(C(=O)NC2CC[NH+](CCC3=CC=CC=C3)CC2)=CC([N+](=O)[O-])=C1	REAL300004392520	0	52	0.0	-80.77	423.35	11.82	-68.95
O=C([O-])C1=CC=C(C(=O)NC2CC[NH+](CCC3=CC=CC=C3)CC2)O1	REAL300004392521	0	47	0.0	-69.43	381.17	9.52	-59.91
O=C([O-])C1=CC=CC=C1CCC(=O)NC1CC[NH+](CCC2=CC=CC=C2)CC1	REAL300004392522	0	56	0.0	-74.13	432.15	12.34	-61.79
O=C([O-])C1=CC(CC(=O)NC2CC[NH+](CCC3=CC=CC=C3)CC2)=CC=C1	REAL300004392523	0	53	0.0	-86.13	419.42	11.78	-74.35
O=C([O-])C1(C(=O)NC2CC[NH+](CCC3=CC=CC=C3)CC2)CC1	REAL300004392524	0	47	0.0	-59.22	365.75	9.71	-49.51
O=C([O-])C1(C(=O)NC2CC[NH+](CCC3=CC=CC=C3)CC2)CC1	REAL300004392525	0	47	0.0	-59.22	365.75	9.71	-49.51
O=C([O-])C1CCCC(C(=O)NC2CC[NH+](CCC3=CC=CC=C3)CC2)C1	REAL300004392526	0	56	0.0	-87.00	414.79	11.24	-75.76
O=C([O-])C1=CC=C(C(=O)NC2CC[NH+](CCC3=CC=CC=C3)CC2)C=N1	REAL300004392527	0	49	0.0	-80.76	391.06	9.37	-71.39
O=C([O-])C1=CC=C(C(=O)NC2CC[NH+](CCC3=CC=CC=C3)CC2)N=C1	REAL300004392528	0	49	0.0	-71.11	392.14	9.40	-61.71
CC(C)(CC(=O)[O-])CC(=O)NC1CC[NH+](CCC2=CC=CC=C2)CC1	REAL300004392529	0	55	0.0	-77.56	403.91	10.55	-67.01
O=C([O-])C1=CC=C(C(=O)NC2CC[NH+](CCC3=CC=CC=C3)CC2)C(F)=C1	REAL300004392530	0	50	0.0	-80.80	399.71	11.23	-69.57
O=C([O-])C1=CN=C(C(=O)NC2CC[NH+](CCC3=CC=CC=C3)CC2)C=N1	REAL300004392531	0	48	0.0	-73.72	387.73	7.52	-66.20
O=C([O-])[C@H]1CC[C@H](C(=O)NC2CC[NH+](CCC3=CC=CC=C3)CC2)CC1	REAL300004392532	0	56	0.0	-79.62	420.86	11.36	-68.26
O=C([O-])C1CCC(C(=O)NC2CC[NH+](CCC3=CC=CC=C3)CC2)CC1	REAL300004392533	0	56	0.0	-79.57	421.32	11.39	-68.18
O=C([O-])C1=CC=C(CC(=O)NC2CC[NH+](CCC3=CC=CC=C3)CC2)C=C1	REAL300004392534	0	53	0.0	-89.45	419.40	11.79	-77.66
O=C([O-])C1=CN(CC(=O)NC2CC[NH+](CCC3=CC=CC=C3)CC2)N=N1	REAL300004392535	0	49	0.0	-90.86	397.01	7.81	-83.05
CC1=NC(C(=O)NC2CC[NH+](CCC3=CC=CC=C3)CC2)=CC=C1C(=O)[O-]	REAL300004392536	0	52	0.0	-71.12	408.40	9.91	-61.21
O=C([O-])C1=CC=C(C(=O)NC2CC[NH+](CCC3=CC=CC=C3)CC2)C=C1	REAL300004392537	0	50	0.0	-80.60	394.72	11.13	-69.47
O=C([O-])[C@@H]1CC[C@H](C(=O)NC2CC[NH+](CCC3=CC=CC=C3)CC2)C1	REAL300004392538	0	53	0.0	-83.64	402.11	10.70	-72.94
O=C([O-])CC1=CC=CC(C(=O)NC2CC[NH+](CCC3=CC=CC=C3)CC2)=C1	REAL300004392539	0	53	0.0	-82.40	416.92	11.88	-70.52
O=C([O-])CC1=C(C(=O)NC2CC[NH+](CCC3=CC=CC=C3)CC2)C=CO1	REAL300004392540	0	50	0.0	-80.19	397.19	10.04	-70.15
CC1=COC(CC(=O)[O-])=C1C(=O)NC1CC[NH+](CCC2=CC=CC=C2)CC1	REAL300004392541	0	53	0.0	-65.59	424.49	10.70	-54.89
O=C([O-])C1=CC=NC(C(=O)NC2CC[NH+](CCC3=CC=CC=C3)CC2)=C1	REAL300004392542	0	49	0.0	-77.71	392.34	9.40	-68.31
O=C([O-])C12CC(C(=O)NC3CC[NH+](CCC4=CC=CC=C4)CC3)(C1)C2	REAL300004392543	0	51	0.0	-78.48	398.62	10.72	-67.76
O=C([O-])C1(C(=O)NC2CC[NH+](CCC3=CC=CC=C3)CC2)CCC1	REAL300004392544	0	50	0.0	-63.04	381.98	10.14	-52.90
CC(C)(C(=O)[O-])C(=O)NC1CC[NH+](CCC2=CC=CC=C2)CC1	REAL300004392545	0	49	0.0	-81.88	375.08	10.36	-71.52
O=C([O-])C1CCC(CC(=O)NC2CC[NH+](CCC3=CC=CC=C3)CC2)CC1	REAL300004392546	0	59	0.0	-84.06	439.99	12.09	-71.97
O=C([O-])C12CCC(C(=O)NC3CC[NH+](CCC4=CC=CC=C4)CC3)(CC1)C2	REAL300004392547	0	57	0.0	-87.41	428.71	11.51	-75.90
O=C([O-])C12CCC(C(=O)NC3CC[NH+](CCC4=CC=CC=C4)CC3)(CC1)CC2	REAL300004392548	0	60	0.0	-82.09	438.29	12.03	-70.06
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CC1CC[NH+](CC2=CC=C(NC(=O)C3(C(=O)[O-])CCC3)C=C2)CC1	REAL300004393051	0	50	0.0	-65.82	377.00	10.41	-55.41
CC1CC[NH+](CC2=CC=C(NC(=O)C(C)(C)C(=O)[O-])C=C2)CC1	REAL300004393052	0	49	0.0	-79.03	369.75	10.58	-68.45
CC1CC[NH+](CC2=CC=C(NC(=O)CC3CCC(C(=O)[O-])CC3)C=C2)CC1	REAL300004393053	0	59	0.0	-78.87	434.48	12.40	-66.47
CC1CC[NH+](CC2=CC=C(NC(=O)C34CCC(C(=O)[O-])(CC3)C4)C=C2)CC1	REAL300004393054	0	57	0.0	-81.92	423.88	11.83	-70.09
CC1CC[NH+](CC2=CC=C(NC(=O)C34CCC(C(=O)[O-])(CC3)CC4)C=C2)CC1	REAL300004393055	0	60	0.0	-77.40	433.24	12.29	-65.11
CC1CC[NH+](CC2=CC=C(NC(=O)CC(C)(C)CC(=O)[O-])C=C2)CC1	REAL300004393056	0	55	0.0	-74.05	399.11	10.87	-63.18
CC1CC[NH+](CC2=CC=C(NC(=O)CCCC(=O)[O-])C=C2)CC1	REAL300004393057	0	49	0.0	-77.72	376.76	10.05	-67.67
CC(CC(=O)[O-])CC(=O)NC1=CC=C(C[NH+]2CCC(C)CC2)C=C1	REAL300004393058	0	52	0.0	-76.34	389.36	10.49	-65.85
CC1CC[NH+](CC2=CC=C(NC(=O)C3=CC=NC4=C(C(=O)[O-])C=NN43)C=C2)CC1	REAL300004393059	0	52	0.0	-82.63	411.82	10.75	-71.88
CC1CC[NH+](CC2=CC=C(NC(=O)C3=NOC(C(=O)[O-])=C3)C=C2)CC1	REAL300004393060	0	46	0.0	-66.55	370.50	9.03	-57.52
CC1CC[NH+](CC2=CC=C(NC(=O)C3(C(=O)[O-])CCCC3)C=C2)CC1	REAL300004393061	0	53	0.0	-67.96	393.82	10.99	-56.97
CC1=C(C(=O)NC2=CC=C(C[NH+]3CCC(C)CC3)C=C2)C=C(C(=O)[O-])O1	REAL300004393062	0	50	0.0	-72.15	392.82	10.61	-61.54
CC1=C(C(=O)[O-])OC(C(=O)NC2=CC=C(C[NH+]3CCC(C)CC3)C=C2)=C1	REAL300004393063	0	50	0.0	-69.83	394.29	10.42	-59.41
CC1CC[NH+](CC2=CC=C(NC(=O)CN3C=C(C(=O)[O-])C=N3)C=C2)CC1	REAL300004393064	0	50	0.0	-83.24	396.70	9.60	-73.64
CC1CC[NH+](CC2=CC=C(NC(=O)C3=CC=C(C=CC(=O)[O-])O3)C=C2)CC1	REAL300004393065	0	51	0.0	-72.34	409.49	11.02	-61.32
CC1CC[NH+](CC2=CC=C(NC(=O)C3(C(=O)[O-])CC4(CCC4)C3)C=C2)CC1	REAL300004393066	0	57	0.0	-65.48	421.34	12.12	-53.36
CC1CC[NH+](CC2=CC=C(NC(=O)C3=CC=C(OCC(=O)[O-])C=C3)C=C2)CC1	REAL300004393067	0	54	0.0	-75.08	420.96	11.72	-63.36
CC1CC[NH+](CC2=CC=C(NC(=O)CCSCC(=O)[O-])C=C2)CC1	REAL300004393068	0	50	0.0	-73.58	399.79	10.64	-62.94
CC1CC[NH+](CC2=CC=C(NC(=O)C3=CC=C(C(=O)[O-])C=N3)C=C2)CC1	REAL300004393069	0	49	0.0	-68.85	387.36	9.71	-59.14
CC1CC[NH+](CC2=CC=C(NC(=O)COCC(=O)[O-])C=C2)CC1	REAL300004393070	0	47	0.0	-80.31	368.89	9.22	-71.09
CC1CC[NH+](CC2=CC=C(NC(=O)C3=CC(C(=O)[O-])=NN3C)C=C2)CC1	REAL300004393071	0	50	0.0	-76.34	391.45	9.15	-67.19
C[C@@H]1C[C@H](C(=O)NC2=CC=C(C[NH+]3CCC(C)CC3)C=C2)O[C@H]1C(=O)[O-]	REAL300004393072	0	54	0.0	-82.17	411.91	10.82	-71.35
CC1CC[NH+](CC2=CC=C(NC(=O)C(C)(C)CCC(=O)[O-])C=C2)CC1	REAL300004393073	0	55	0.0	-79.09	407.96	10.99	-68.10
CC1CC[NH+](CC2=CC=C(NC(=O)C3=CC=C(CC(=O)[O-])C=C3)C=C2)CC1	REAL300004393074	0	53	0.0	-73.17	412.14	12.22	-60.95
CC1CC[NH+](CC2=CC=C(NC(=O)C3=CC=C(C=CC(=O)[O-])C=C3)C=C2)CC1	REAL300004393075	0	54	0.0	-77.16	422.03	12.74	-64.42
CC1CC[NH+](CC2=CC=C(NC(=O)C=CC3=CC(C(=O)[O-])=CO3)C=C2)CC1	REAL300004393076	0	51	0.0	-76.12	408.69	10.91	-65.21
CC1CC[NH+](CC2=CC=C(NC(=O)C3=CC=CC=C3CCC(=O)[O-])C=C2)CC1	REAL300004393077	0	56	0.0	-78.84	424.32	12.94	-65.90
CC1CC[NH+](CC2=CC=C(NC(=O)COCC3=C(C(=O)[O-])N=CO3)C=C2)CC1	REAL300004393078	0	53	0.0	-85.72	422.74	7.11	-78.61
CC1CC[NH+](CC2=CC=C(NC(=O)C=CC3=CC=C(C(=O)[O-])O3)C=C2)CC1	REAL300004393079	0	51	0.0	-74.60	410.53	11.26	-63.34
CC1CC[NH+](CC2=CC=C(NC(=O)[C@H]3CC[C@@H](C(=O)[O-])C3)C=C2)CC1	REAL300004393080	0	53	0.0	-81.02	397.60	11.04	-69.98
CC1=CC=C(C(=O)NC2=CC=C(C[NH+]3CCC(C)CC3)C=C2)C=C1C(=O)[O-]	REAL300004393081	0	53	0.0	-83.35	405.42	11.98	-71.37
CC1CC[NH+](CC2=CC=C(NC(=O)C3=CN=CC(C(=O)[O-])=C3)C=C2)CC1	REAL300004393082	0	49	0.0	-75.91	385.12	9.65	-66.26
CC1=NC=C(C(=O)[O-])C=C1C(=O)NC1=CC=C(C[NH+]2CCC(C)CC2)C=C1	REAL300004393083	0	52	0.0	-67.39	400.94	10.32	-57.07
CC1CC[NH+](CC2=CC=C(NC(=O)CN3C=CC(C(=O)[O-])=N3)C=C2)CC1	REAL300004393084	0	50	0.0	-93.57	396.03	9.61	-83.96
CC1CC[NH+](CC2=CC=C(NC(=O)CCCN3C=CC(C(=O)[O-])=N3)C=C2)CC1	REAL300004393085	0	56	0.0	-93.15	439.64	10.98	-82.17
CC1CC[NH+](CC2=CC=C(NC(=O)[C@H]3CC[C@H]3C(=O)[O-])C=C2)CC1	REAL300004393086	0	50	0.0	-70.22	378.33	10.30	-59.92
CC1CC[NH+](CC2=CC=C(NC(=O)[C@H]3CC[C@@H](CCC(=O)[O-])O3)C=C2)CC1	REAL300004393087	0	57	0.0	-82.59	433.76	11.31	-71.28
CC1CC[NH+](CC2=CC=C(NC(=O)CC[C@@H]3C[C@H](C(=O)[O-])CO3)C=C2)CC1	REAL300004393088	0	57	0.0	-75.77	432.44	10.25	-65.52
CC1CC[NH+](CC2=CC=C(NC(=O)[C@H]3CC[C@H]3C(=O)[O-])C=C2)CC1	REAL300004393089	0	50	0.0	-70.22	378.33	10.30	-59.92
CC1CC[NH+](CC2=CC=C(NC(=O)[C@H]3C[C@H]3C(=O)[O-])C=C2)CC1	REAL300004393090	0	47	0.0	-72.99	364.33	9.83	-63.16
CC1=C(C(=O)NC2=CC=C(C[NH+]3CCC(C)CC3)C=C2)OC(C(=O)[O-])=C1	REAL300004393091	0	50	0.0	-69.56	393.87	10.53	-59.03
CC1CC[NH+](CC2=CC=C(NC(=O)[C@@H]3C4C=CC(CC4)[C@@H]3C(=O)[O-])C=C2)CC1	REAL300004393092	0	58	0.0	-61.26	411.98	12.60	-48.66
CCC(C(=O)[O-])C(=O)NC1=CC=C(C[NH+]2CCC(C)CC2)C=C1	REAL300004393093	0	49	0.0	-67.21	374.63	9.87	-57.34
CC(C)C(C(=O)[O-])C(=O)NC1=CC=C(C[NH+]2CCC(C)CC2)C=C1	REAL300004393094	0	52	0.0	-67.34	385.82	10.23	-57.11
CC1CC[NH+](CC2=CC=C(NC(=O)[C@H]3CCCC[C@H]3C(=O)[O-])C=C2)CC1	REAL300004393095	0	56	0.0	-80.47	405.72	11.91	-68.56
CC1CC[NH+](CC2=CC=C(NC(=O)CN3CCCC(C(=O)[O-])C3)C=C2)CC1	REAL300004393096	1	58	0.0	-73.79	428.82	9.49	-64.30
CC1CC[NH+](CC2=CC=C(NC(=O)[C@@H]3C[C@H]3C(=O)[O-])C=C2)CC1	REAL300004393097	0	47	0.0	-74.08	365.95	9.92	-64.16
CC1CC[NH+](CC2=CC=C(NC(=O)C3(C(=O)[O-])CC3C3=CC=CC=C3)C=C2)CC1	REAL300004393098	0	57	0.0	-63.49	429.50	13.25	-50.24
CC1CC[NH+](CC2=CC=C(NC(=O)C3CC4(CC4C(=O)[O-])C3)C=C2)CC1	REAL300004393099	0	54	0.0	-76.73	411.02	11.77	-64.96
CC1CC[NH+](CC2=CC=C(NC(=O)[C@H]3C[C@@H](C(=O)[O-])C3)C=C2)CC1	REAL300004393100	0	50	0.0	-78.15	381.69	10.44	-67.71
CC(C)[C@@]1(C(=O)[O-])C[C@@H]1C(=O)NC1=CC=C(C[NH+]2CCC(C)CC2)C=C1	REAL300004393101	0	56	0.0	-85.54	417.48	12.45	-73.09
CC1=CC=C(C(=O)[O-])C=C1C(=O)NC1=CC=C(C[NH+]2CCC(C)CC2)C=C1	REAL300004393102	0	53	0.0	-70.44	405.48	12.14	-58.30
CC1CC[NH+](CC2=CC=C(NC(=O)C3CC(C)(C(=O)[O-])C3)C=C2)CC1	REAL300004393103	0	53	0.0	-70.81	399.12	10.86	-59.95
CC1CC[NH+](CC2=CC=C(NC(=O)C3=C(C(=O)[O-])SC=C3)C=C2)CC1	REAL300004393104	0	47	0.0	-81.02	377.05	11.31	-69.71
CC1CC[NH+](CC2=CC=C(NC(=O)C3=CC(C(=O)[O-])=NN3)C=C2)CC1	REAL300004393105	0	47	0.0	-79.31	373.82	7.87	-71.44
CC1CC[NH+](CC2=CC=C(NC(=O)C3=NNC(C(=O)[O-])=C3)C=C2)CC1	REAL300004393105	1	47	0.0	-68.32	375.03	7.81	-60.51
CC1=C(C(=O)[O-])C=NC=C1C(=O)NC1=CC=C(C[NH+]2CCC(C)CC2)C=C1	REAL300004393106	0	52	0.0	-74.40	395.31	10.23	-64.17
CCCC(C(=O)[O-])C(=O)NC1=CC=C(C[NH+]2CCC(C)CC2)C=C1	REAL300004393107	0	52	0.0	-67.57	396.13	10.65	-56.92
CC1=CC(C(=O)[O-])=CC=C1C(=O)NC1=CC=C(C[NH+]2CCC(C)CC2)C=C1	REAL300004393108	0	53	0.0	-75.90	406.03	12.12	-63.78
CC1CC[NH+](CC2=CC=C(NC(=O)C3=CC=C(C(=O)[O-])C=C3Cl)C=C2)CC1	REAL300004393109	0	50	0.0	-73.82	402.44	11.95	-61.87
CC1CC[NH+](CC2=CC=C(NC(=O)C3CC4(CC(C(=O)[O-])C4)C3)C=C2)CC1	REAL300004393110	0	57	0.0	-77.25	430.61	12.32	-64.93
COC1=CC(C(=O)[O-])=NC(C(=O)NC2=CC=C(C[NH+]3CCC(C)CC3)C=C2)=C1	REAL300004393111	0	53	0.0	-68.77	417.77	9.03	-59.74
CC1CC[NH+](CC2=CC=C(NC(=O)C3=CC=C(C(=O)[O-])N3C)C=C2)CC1	REAL300004393112	0	51	0.0	-75.86	392.59	10.67	-65.19
CC1CC[NH+](CC2=CC=C(NC(=O)C3(C(=O)[O-])CC=CC3)C=C2)CC1	REAL300004393113	0	51	0.0	-65.71	386.37	10.94	-54.77
CC1CC[NH+](CC2=CC=C(NC(=O)C3=CC=C(CCC(=O)[O-])C=C3)C=C2)CC1	REAL300004393114	0	56	0.0	-74.63	433.53	13.03	-61.60
CC1=C(C(=O)[O-])C(C(=O)NC2=CC=C(C[NH+]3CCC(C)CC3)C=C2)=NN1	REAL300004393115	0	50	0.0	-79.18	387.53	9.29	-69.89
CC1CC[NH+](CC2=CC=C(NC(=O)CC3(CC(=O)[O-])CC3)C=C2)CC1	REAL300004393116	0	53	0.0	-69.43	401.01	11.21	-58.22
CC1CC[NH+](CC2=CC=C(NC(=O)C3CC4(C3)C(C(=O)[O-])C4(F)F)C=C2)CC1	REAL300004393117	0	54	0.0	-74.70	424.03	11.95	-62.75
CC1CC[NH+](CC2=CC=C(NC(=O)C3=CSC(C(=O)[O-])=N3)C=C2)CC1	REAL300004393118	0	46	0.0	-68.00	379.62	8.59	-59.41
COC(C(=O)[O-])C(=O)NC1=CC=C(C[NH+]2CCC(C)CC2)C=C1	REAL300004393119	0	47	0.0	-68.72	365.74	9.05	-59.67
CC1CC[NH+](CC2=CC=C(NC(=O)[C@@]3(C)C[C@H]3C(=O)[O-])C=C2)CC1	REAL300004393120	0	50	0.0	-83.84	379.89	11.40	-72.44
CC1=C(C(=O)NC2=CC=C(C[NH+]3CCC(C)CC3)C=C2)C=C(C(=O)[O-])S1	REAL300004393121	0	50	0.0	-70.34	398.93	11.31	-59.03
CC1=C(C(=O)[O-])C=CC(F)=C1C(=O)NC1=CC=C(C[NH+]2CCC(C)CC2)C=C1	REAL300004393122	0	53	0.0	-70.72	417.90	11.85	-58.87
CC1CC[NH+](CC2=CC=C(NC(=O)CCC3=CC=CN=C3C(=O)[O-])C=C2)CC1	REAL300004393123	0	55	0.0	-80.19	423.54	10.91	-69.28
CC1CC[NH+](CC2=CC=C(NC(=O)C34CC(C(=O)[O-])(C3)CO4)C=C2)CC1	REAL300004393124	0	52	0.0	-70.81	399.64	9.03	-61.78
CC(C(=O)[O-])C(=O)NC1=CC=C(C[NH+]2CCC(C)CC2)C=C1	REAL300004393125	0	46	0.0	-77.15	351.30	10.01	-67.14
CC1CC[NH+](CC2=CC=C(NC(=O)/C=C/C3=CC=C(C(=O)[O-])C=C3)C=C2)CC1	REAL300004393126	0	54	0.0	-79.82	424.13	12.65	-67.17
CC1CC1(C(=O)[O-])C(=O)NC1=CC=C(C[NH+]2CCC(C)CC2)C=C1	REAL300004393127	0	50	0.0	-64.71	376.06	10.70	-54.01
CC1CC[NH+](CC2=CC=C(NC(=O)C3(C(=O)[O-])CC4(CCC4)C3)C=C2)CC1	REAL300004393128	0	57	0.0	-65.48	421.34	12.12	-53.36
CC1CC[NH+](CC2=CC=C(NC(=O)C3=C(C(=O)[O-])C=NN3C)C=C2)CC1	REAL300004393129	0	50	0.0	-74.65	395.82	8.88	-65.77
CC1CC[NH+](CC2=CC=C(NC(=O)C3=CC4=C(N3)C(C(=O)[O-])=CS4)C=C2)CC1	REAL300004393130	0	51	0.0	-71.44	414.81	10.48	-60.96
CC1CC[NH+](CC2=CC=C(NC(=O)C3=CC4=C(C=C(C(=O)[O-])S4)N3)C=C2)CC1	REAL300004393131	0	51	0.0	-77.27	414.99	10.62	-66.65
CC1CC[NH+](CC2=CC=C(NC(=O)C3=CC4=C(N3)C(C(=O)[O-])=CO4)C=C2)CC1	REAL300004393132	0	51	0.0	-71.99	406.15	9.62	-62.37
CC1=C(C(=O)[O-])C=CC=C1C(=O)NC1=CC=C(C[NH+]2CCC(C)CC2)C=C1	REAL300004393133	0	53	0.0	-81.07	400.01	12.00	-69.07
CC1CC[NH+](CC2=CC=C(NC(=O)C=CC3=CC=C(C(=O)[O-])N=C3)C=C2)CC1	REAL300004393134	0	53	0.0	-81.32	420.23	10.86	-70.46
C=C1CCC1(C(=O)[O-])C(=O)NC1=CC=C(C[NH+]2CCC(C)CC2)C=C1	REAL300004393135	0	51	0.0	-66.62	389.91	10.88	-55.74
CC1CC[NH+](CC2=CC=C(NC(=O)C3=CC(C(=O)[O-])=CS3)C=C2)CC1	REAL300004393136	0	47	0.0	-79.18	383.17	10.47	-68.71
CC1CC[NH+](CC2=CC=C(NC(=O)[C@@H]3[C@H]4CC[C@H](O4)[C@@H]3C(=O)[O-])C=C2)CC1	REAL300004393137	0	55	0.0	-72.57	408.58	9.81	-62.76
CC(C)[C@]1(C(=O)NC2=CC=C(C[NH+]3CCC(C)CC3)C=C2)C[C@H]1C(=O)[O-]	REAL300004393138	0	56	0.0	-76.02	419.66	11.51	-64.51
CC1=CC(C(=O)[O-])=CC=C1CC(=O)NC1=CC=C(C[NH+]2CCC(C)CC2)C=C1	REAL300004393139	0	56	0.0	-85.47	431.28	12.59	-72.88
CC1CC[NH+](CC2=CC=C(NC(=O)CC3=CC(C(=O)[O-])=CS3)C=C2)CC1	REAL300004393140	0	50	0.0	-82.44	406.17	11.26	-71.18
CC1CC[NH+](CC2=CC=C(NC(=O)CC3=CC=C(C(=O)[O-])C(F)=C3)C=C2)CC1	REAL300004393141	0	53	0.0	-87.18	419.16	12.15	-75.03
CC1CC[NH+](CC2=CC=C(NC(=O)[C@H]3[C@@H](C(=O)[O-])C3(C)C)C=C2)CC1	REAL300004393142	0	53	0.0	-70.02	396.34	11.00	-59.02
CC1CC[NH+](CC2=CC=C(NC(=O)C34CCC(C(=O)[O-])(CC3)CC4)C=C2)CC1	REAL300004393143	0	60	0.0	-77.40	433.24	12.29	-65.11
CC1CCCC[N@@H+]1CC1=CC=C(NC(=O)C2=CC=C(C(=O)[O-])C=C2)C=C1	REAL300004393144	0	50	0.0	-72.22	385.78	11.31	-60.91
CC1CCCC[N@H+]1CC1=CC=C(NC(=O)C2=CC=C(C(=O)[O-])C=C2)C=C1	REAL300004393144	1	50	0.0	-72.81	385.46	11.33	-61.48
CC1CCCC[N@@H+]1CC1=CC=C(NC(=O)C2=CC=CC(OCC(=O)[O-])=C2)C=C1	REAL300004393145	0	54	0.0	-78.55	416.87	11.58	-66.97
CC1CCCC[N@H+]1CC1=CC=C(NC(=O)C2=CC=CC(OCC(=O)[O-])=C2)C=C1	REAL300004393145	1	54	0.0	-78.88	410.07	11.27	-67.61
CC1CCCC[N@@H+]1CC1=CC=C(NC(=O)C2=CC=CC(C(=O)[O-])=C2)C=C1	REAL300004393146	0	50	0.0	-81.58	378.71	11.01	-70.57
CC1CCCC[N@H+]1CC1=CC=C(NC(=O)C2=CC=CC(C(=O)[O-])=C2)C=C1	REAL300004393146	1	50	0.0	-81.94	378.99	11.01	-70.93
CC1CCCC[N@@H+]1CC1=CC=C(NC(=O)C2=CC=C(C(=O)[O-])S2)C=C1	REAL300004393147	0	47	0.0	-68.85	373.02	10.18	-58.67
CC1CCCC[N@H+]1CC1=CC=C(NC(=O)C2=CC=C(C(=O)[O-])S2)C=C1	REAL300004393147	1	47	0.0	-68.44	373.28	10.16	-58.28
CC1CCCC[N@@H+]1CC1=CC=C(NC(=O)C2=CC=CC(C(=O)[O-])=N2)C=C1	REAL300004393148	0	49	0.0	-68.48	377.11	9.28	-59.20
CC1CCCC[N@H+]1CC1=CC=C(NC(=O)C2=CC=CC(C(=O)[O-])=N2)C=C1	REAL300004393148	1	49	0.0	-68.71	377.07	9.29	-59.42
CC1CCCC[N@@H+]1CC1=CC=C(NC(=O)CCC2=CC=C(C(=O)[O-])C=C2)C=C1	REAL300004393149	0	56	0.0	-77.57	431.85	12.80	-64.77
CC1CCCC[N@H+]1CC1=CC=C(NC(=O)CCC2=CC=C(C(=O)[O-])C=C2)C=C1	REAL300004393149	1	56	0.0	-77.01	431.53	12.81	-64.20
CC1CCCC[N@@H+]1CC1=CC=C(NC(=O)C2=CC=NC(C(=O)[O-])=C2)C=C1	REAL300004393150	0	49	0.0	-83.66	374.80	9.24	-74.42
CC1CCCC[N@H+]1CC1=CC=C(NC(=O)C2=CC=NC(C(=O)[O-])=C2)C=C1	REAL300004393150	1	49	0.0	-83.95	374.80	9.24	-74.71
CC1CCCC[N@@H+]1CC1=CC=C(NC(=O)C=CC2=CC=C(C(=O)[O-])C=C2)C=C1	REAL300004393151	0	54	0.0	-75.90	420.29	12.50	-63.40
CC1CCCC[N@H+]1CC1=CC=C(NC(=O)C=CC2=CC=C(C(=O)[O-])C=C2)C=C1	REAL300004393151	1	54	0.0	-76.42	419.96	12.51	-63.91
CC1CCCC[N@@H+]1CC1=CC=C(NC(=O)C2=CC(C(=O)[O-])=CC([N+](=O)[O-])=C2)C=C1	REAL300004393152	0	52	0.0	-72.26	406.90	11.67	-60.59
CC1CCCC[N@H+]1CC1=CC=C(NC(=O)C2=CC(C(=O)[O-])=CC([N+](=O)[O-])=C2)C=C1	REAL300004393152	1	52	0.0	-63.41	407.16	11.67	-51.74
CC1CCCC[N@@H+]1CC1=CC=C(NC(=O)C2=CC(C(=O)[O-])=CC([N+](=O)[O-])=C2)C=C1	REAL300004393153	0	52	0.0	-72.26	406.90	11.67	-60.59
CC1CCCC[N@H+]1CC1=CC=C(NC(=O)C2=CC(C(=O)[O-])=CC([N+](=O)[O-])=C2)C=C1	REAL300004393153	1	52	0.0	-63.41	407.16	11.67	-51.74
CC1CCCC[N@@H+]1CC1=CC=C(NC(=O)C2=CC=C(C(=O)[O-])O2)C=C1	REAL300004393154	0	47	0.0	-66.11	365.14	9.42	-56.69
CC1CCCC[N@H+]1CC1=CC=C(NC(=O)C2=CC=C(C(=O)[O-])O2)C=C1	REAL300004393154	1	47	0.0	-66.27	365.13	9.41	-56.86
CC1CCCC[N@@H+]1CC1=CC=C(NC(=O)CCC2=CC=CC=C2C(=O)[O-])C=C1	REAL300004393155	0	56	0.0	-71.88	422.96	12.53	-59.35
CC1CCCC[N@H+]1CC1=CC=C(NC(=O)CCC2=CC=CC=C2C(=O)[O-])C=C1	REAL300004393155	1	56	0.0	-71.40	422.81	12.53	-58.87
CC1CCCC[N@@H+]1CC1=CC=C(NC(=O)CC2=CC=CC(C(=O)[O-])=C2)C=C1	REAL300004393156	0	53	0.0	-80.86	410.46	11.98	-68.88
CC1CCCC[N@H+]1CC1=CC=C(NC(=O)CC2=CC=CC(C(=O)[O-])=C2)C=C1	REAL300004393156	1	53	0.0	-80.09	410.13	11.99	-68.10
CC1CCCC[N@@H+]1CC1=CC=C(NC(=O)C2(C(=O)[O-])CC2)C=C1	REAL300004393157	0	47	0.0	-62.13	351.83	9.53	-52.60
CC1CCCC[N@H+]1CC1=CC=C(NC(=O)C2(C(=O)[O-])CC2)C=C1	REAL300004393157	1	47	0.0	-60.95	356.47	9.87	-51.08
CC1CCCC[N@@H+]1CC1=CC=C(NC(=O)C2(C(=O)[O-])CC2)C=C1	REAL300004393158	0	47	0.0	-62.13	351.83	9.53	-52.60
CC1CCCC[N@H+]1CC1=CC=C(NC(=O)C2(C(=O)[O-])CC2)C=C1	REAL300004393158	1	47	0.0	-60.95	356.47	9.87	-51.08
CC1CCCC[N@@H+]1CC1=CC=C(NC(=O)C2CCCC(C(=O)[O-])C2)C=C1	REAL300004393159	0	56	0.0	-77.51	404.82	11.38	-66.13
CC1CCCC[N@H+]1CC1=CC=C(NC(=O)C2CCCC(C(=O)[O-])C2)C=C1	REAL300004393159	1	56	0.0	-77.79	410.49	11.52	-66.27
CC1CCCC[N@@H+]1CC1=CC=C(NC(=O)C2=CC=C(C(=O)[O-])N=C2)C=C1	REAL300004393160	0	49	0.0	-74.20	374.87	9.23	-64.97
CC1CCCC[N@H+]1CC1=CC=C(NC(=O)C2=CC=C(C(=O)[O-])N=C2)C=C1	REAL300004393160	1	49	0.0	-73.62	374.86	9.22	-64.40
CC1CCCC[N@@H+]1CC1=CC=C(NC(=O)C2=CC=C(C(=O)[O-])C=N2)C=C1	REAL300004393161	0	49	0.0	-66.06	376.11	9.28	-56.78
CC1CCCC[N@H+]1CC1=CC=C(NC(=O)C2=CC=C(C(=O)[O-])C=N2)C=C1	REAL300004393161	1	49	0.0	-66.22	376.40	9.27	-56.95
CC1CCCC[N@@H+]1CC1=CC=C(NC(=O)CC(C)(C)CC(=O)[O-])C=C1	REAL300004393162	0	55	0.0	-71.27	394.95	10.74	-60.53
CC1CCCC[N@H+]1CC1=CC=C(NC(=O)CC(C)(C)CC(=O)[O-])C=C1	REAL300004393162	1	55	0.0	-70.53	394.62	10.75	-59.78
CC1CCCC[N@@H+]1CC1=CC=C(NC(=O)C2=CC=C(C(=O)[O-])C=C2F)C=C1	REAL300004393163	0	50	0.0	-73.29	383.26	11.07	-62.22
CC1CCCC[N@H+]1CC1=CC=C(NC(=O)C2=CC=C(C(=O)[O-])C=C2F)C=C1	REAL300004393163	1	50	0.0	-73.24	383.24	11.08	-62.16
CC1CCCC[N@@H+]1CC1=CC=C(NC(=O)C2=CN=C(C(=O)[O-])C=N2)C=C1	REAL300004393164	0	48	0.0	-68.12	371.98	7.41	-60.71
CC1CCCC[N@H+]1CC1=CC=C(NC(=O)C2=CN=C(C(=O)[O-])C=N2)C=C1	REAL300004393164	1	48	0.0	-68.11	371.96	7.41	-60.70
CC1CCCC[N@@H+]1CC1=CC=C(NC(=O)[C@H]2CC[C@H](C(=O)[O-])CC2)C=C1	REAL300004393165	0	56	0.0	-72.33	404.10	11.20	-61.13
CC1CCCC[N@H+]1CC1=CC=C(NC(=O)[C@H]2CC[C@H](C(=O)[O-])CC2)C=C1	REAL300004393165	1	56	0.0	-71.61	410.80	11.51	-60.10
CC1CCCC[N@@H+]1CC1=CC=C(NC(=O)C2CCC(C(=O)[O-])CC2)C=C1	REAL300004393166	0	56	0.0	-72.87	411.70	11.54	-61.33
CC1CCCC[N@H+]1CC1=CC=C(NC(=O)C2CCC(C(=O)[O-])CC2)C=C1	REAL300004393166	1	56	0.0	-72.18	411.82	11.55	-60.63
CC1CCCC[N@@H+]1CC1=CC=C(NC(=O)CC2=CC=C(C(=O)[O-])C=C2)C=C1	REAL300004393167	0	53	0.0	-81.92	410.45	11.99	-69.93
CC1CCCC[N@H+]1CC1=CC=C(NC(=O)CC2=CC=C(C(=O)[O-])C=C2)C=C1	REAL300004393167	1	53	0.0	-81.08	410.13	12.00	-69.08
CC1CCCC[N@@H+]1CC1=CC=C(NC(=O)CN2C=C(C(=O)[O-])N=N2)C=C1	REAL300004393168	0	49	0.0	-83.98	387.63	7.98	-76.00
CC1CCCC[N@H+]1CC1=CC=C(NC(=O)CN2C=C(C(=O)[O-])N=N2)C=C1	REAL300004393168	1	49	0.0	-83.15	387.28	7.99	-75.16
CC1=NC(C(=O)NC2=CC=C(C[N@H+]3CCCCC3C)C=C2)=CC=C1C(=O)[O-]	REAL300004393169	0	52	0.0	-66.13	392.49	9.80	-56.33
CC1=NC(C(=O)NC2=CC=C(C[N@@H+]3CCCCC3C)C=C2)=CC=C1C(=O)[O-]	REAL300004393169	1	52	0.0	-65.62	392.71	9.80	-55.82
CC1CCCC[N@@H+]1CC1=CC=C(NC(=O)C2=CC=C(C(=O)[O-])C=C2)C=C1	REAL300004393170	0	50	0.0	-72.22	385.78	11.31	-60.91
CC1CCCC[N@H+]1CC1=CC=C(NC(=O)C2=CC=C(C(=O)[O-])C=C2)C=C1	REAL300004393170	1	50	0.0	-72.81	385.46	11.33	-61.48
CC1CCCC[N@@H+]1CC1=CC=C(NC(=O)[C@H]2CC[C@@H](C(=O)[O-])C2)C=C1	REAL300004393171	0	53	0.0	-77.33	386.19	10.53	-66.80
CC1CCCC[N@H+]1CC1=CC=C(NC(=O)[C@H]2CC[C@@H](C(=O)[O-])C2)C=C1	REAL300004393171	1	53	0.0	-75.21	393.92	10.88	-64.33
CC1CCCC[N@@H+]1CC1=CC=C(NC(=O)C2=CC=CC(CC(=O)[O-])=C2)C=C1	REAL300004393172	0	53	0.0	-76.32	407.97	12.07	-64.25
CC1CCCC[N@H+]1CC1=CC=C(NC(=O)C2=CC=CC(CC(=O)[O-])=C2)C=C1	REAL300004393172	1	53	0.0	-76.66	401.18	11.76	-64.90
CC1CCCC[N@@H+]1CC1=CC=C(NC(=O)C2=C(CC(=O)[O-])OC=C2)C=C1	REAL300004393173	0	50	0.0	-77.42	381.47	9.92	-67.50
CC1CCCC[N@H+]1CC1=CC=C(NC(=O)C2=C(CC(=O)[O-])OC=C2)C=C1	REAL300004393173	1	50	0.0	-76.76	381.47	9.92	-66.84
CC1=COC(CC(=O)[O-])=C1C(=O)NC1=CC=C(C[N@H+]2CCCCC2C)C=C1	REAL300004393174	0	53	0.0	-75.44	408.04	10.55	-64.89
CC1=COC(CC(=O)[O-])=C1C(=O)NC1=CC=C(C[N@@H+]2CCCCC2C)C=C1	REAL300004393174	1	53	0.0	-77.11	408.27	10.55	-66.56
CC1CCCC[N@@H+]1CC1=CC=C(NC(=O)C2=CC(C(=O)[O-])=CC=N2)C=C1	REAL300004393175	0	49	0.0	-72.20	376.34	9.29	-62.91
CC1CCCC[N@H+]1CC1=CC=C(NC(=O)C2=CC(C(=O)[O-])=CC=N2)C=C1	REAL300004393175	1	49	0.0	-72.37	376.57	9.29	-63.08
CC1CCCC[N@@H+]1CC1=CC=C(NC(=O)C23CC(C(=O)[O-])(C2)C3)C=C1	REAL300004393176	0	51	0.0	-72.11	382.46	10.57	-61.54
CC1CCCC[N@H+]1CC1=CC=C(NC(=O)C23CC(C(=O)[O-])(C2)C3)C=C1	REAL300004393176	1	51	0.0	-71.38	389.16	10.87	-60.51
CC1CCCC[N@@H+]1CC1=CC=C(NC(=O)C2(C(=O)[O-])CCC2)C=C1	REAL300004393177	0	50	0.0	-62.56	366.05	9.96	-52.60
CC1CCCC[N@H+]1CC1=CC=C(NC(=O)C2(C(=O)[O-])CCC2)C=C1	REAL300004393177	1	50	0.0	-62.93	374.24	10.22	-52.71
CC1CCCC[N@@H+]1CC1=CC=C(NC(=O)C(C)(C)C(=O)[O-])C=C1	REAL300004393178	0	49	0.0	-75.49	365.39	10.41	-65.08
CC1CCCC[N@H+]1CC1=CC=C(NC(=O)C(C)(C)C(=O)[O-])C=C1	REAL300004393178	1	49	0.0	-76.61	365.68	10.42	-66.19
CC1CCCC[N@@H+]1CC1=CC=C(NC(=O)CC2CCC(C(=O)[O-])CC2)C=C1	REAL300004393179	0	59	0.0	-70.15	416.49	11.73	-58.42
CC1CCCC[N@H+]1CC1=CC=C(NC(=O)CC2CCC(C(=O)[O-])CC2)C=C1	REAL300004393179	1	59	0.0	-77.26	423.81	11.93	-65.33
CC1CCCC[N@@H+]1CC1=CC=C(NC(=O)C23CCC(C(=O)[O-])(CC2)C3)C=C1	REAL300004393180	0	57	0.0	-79.20	412.82	11.41	-67.79
CC1CCCC[N@H+]1CC1=CC=C(NC(=O)C23CCC(C(=O)[O-])(CC2)C3)C=C1	REAL300004393180	1	57	0.0	-79.55	412.96	11.38	-68.17
CC1CCCC[N@@H+]1CC1=CC=C(NC(=O)C23CCC(C(=O)[O-])(CC2)CC3)C=C1	REAL300004393181	0	60	0.0	-74.40	422.32	11.89	-62.51
CC1CCCC[N@H+]1CC1=CC=C(NC(=O)C23CCC(C(=O)[O-])(CC2)CC3)C=C1	REAL300004393181	1	60	0.0	-73.79	422.59	11.90	-61.89
CC1CCCC[N@@H+]1CC1=CC=C(NC(=O)CC(C)(C)CC(=O)[O-])C=C1	REAL300004393182	0	55	0.0	-71.27	394.95	10.74	-60.53
CC1CCCC[N@H+]1CC1=CC=C(NC(=O)CC(C)(C)CC(=O)[O-])C=C1	REAL300004393182	1	55	0.0	-70.53	394.62	10.75	-59.78
CC1CCCC[N@@H+]1CC1=CC=C(NC(=O)CCCC(=O)[O-])C=C1	REAL300004393183	0	49	0.0	-74.92	372.59	9.92	-65.00
CC1CCCC[N@H+]1CC1=CC=C(NC(=O)CCCC(=O)[O-])C=C1	REAL300004393183	1	49	0.0	-74.08	372.27	9.93	-64.15
CC(CC(=O)[O-])CC(=O)NC1=CC=C(C[N@@H+]2CCCCC2C)C=C1	REAL300004393184	0	52	0.0	-72.73	384.87	10.38	-62.35
CC(CC(=O)[O-])CC(=O)NC1=CC=C(C[N@H+]2CCCCC2C)C=C1	REAL300004393184	1	52	0.0	-73.42	384.87	10.38	-63.04
CC1CCCC[N@@H+]1CC1=CC=C(NC(=O)C2=CC=NC3=C(C(=O)[O-])C=NN32)C=C1	REAL300004393185	0	52	0.0	-79.57	400.60	10.32	-69.25
CC1CCCC[N@H+]1CC1=CC=C(NC(=O)C2=CC=NC3=C(C(=O)[O-])C=NN32)C=C1	REAL300004393185	1	52	0.0	-79.26	407.58	10.61	-68.65
CC1CCCC[N@@H+]1CC1=CC=C(NC(=O)C2=NOC(C(=O)[O-])=C2)C=C1	REAL300004393186	0	46	0.0	-64.44	359.87	8.57	-55.87
CC1CCCC[N@H+]1CC1=CC=C(NC(=O)C2=NOC(C(=O)[O-])=C2)C=C1	REAL300004393186	1	46	0.0	-63.68	359.84	8.57	-55.11
CC1CCCC[N@@H+]1CC1=CC=C(NC(=O)C2(C(=O)[O-])CCCC2)C=C1	REAL300004393187	0	53	0.0	-63.04	388.47	10.96	-52.08
CC1CCCC[N@H+]1CC1=CC=C(NC(=O)C2(C(=O)[O-])CCCC2)C=C1	REAL300004393187	1	53	0.0	-63.84	389.65	10.89	-52.95
CC1=C(C(=O)NC2=CC=C(C[N@H+]3CCCCC3C)C=C2)C=C(C(=O)[O-])O1	REAL300004393188	0	50	0.0	-69.16	381.85	10.16	-59.00
CC1=C(C(=O)NC2=CC=C(C[N@@H+]3CCCCC3C)C=C2)C=C(C(=O)[O-])O1	REAL300004393188	1	50	0.0	-69.53	383.46	10.19	-59.34
CC1=C(C(=O)[O-])OC(C(=O)NC2=CC=C(C[N@H+]3CCCCC3C)C=C2)=C1	REAL300004393189	0	50	0.0	-66.75	383.05	9.99	-56.76
CC1=C(C(=O)[O-])OC(C(=O)NC2=CC=C(C[N@@H+]3CCCCC3C)C=C2)=C1	REAL300004393189	1	50	0.0	-66.99	383.33	9.98	-57.01
CC1CCCC[N@@H+]1CC1=CC=C(NC(=O)CN2C=C(C(=O)[O-])C=N2)C=C1	REAL300004393190	0	50	0.0	-80.47	392.50	9.47	-71.00
CC1CCCC[N@H+]1CC1=CC=C(NC(=O)CN2C=C(C(=O)[O-])C=N2)C=C1	REAL300004393190	1	50	0.0	-79.63	392.19	9.48	-70.15
CC1CCCC[N@@H+]1CC1=CC=C(NC(=O)C2=CC=C(C=CC(=O)[O-])O2)C=C1	REAL300004393191	0	51	0.0	-69.53	398.29	10.60	-58.93
CC1CCCC[N@H+]1CC1=CC=C(NC(=O)C2=CC=C(C=CC(=O)[O-])O2)C=C1	REAL300004393191	1	51	0.0	-69.57	398.53	10.57	-59.00
CC1CCCC[N@@H+]1CC1=CC=C(NC(=O)C2(C(=O)[O-])CC3(CCC3)C2)C=C1	REAL300004393192	0	57	0.0	-62.09	419.51	12.18	-49.91
CC1CCCC[N@H+]1CC1=CC=C(NC(=O)C2(C(=O)[O-])CC3(CCC3)C2)C=C1	REAL300004393192	1	57	0.0	-61.10	415.57	12.05	-49.05
CC1CCCC[N@@H+]1CC1=CC=C(NC(=O)C2=CC=C(OCC(=O)[O-])C=C2)C=C1	REAL300004393193	0	54	0.0	-71.71	416.79	11.59	-60.12
CC1CCCC[N@H+]1CC1=CC=C(NC(=O)C2=CC=C(OCC(=O)[O-])C=C2)C=C1	REAL300004393193	1	54	0.0	-72.27	416.48	11.60	-60.67
CC1CCCC[N@@H+]1CC1=CC=C(NC(=O)CCSCC(=O)[O-])C=C1	REAL300004393194	0	50	0.0	-70.65	395.58	10.50	-60.15
CC1CCCC[N@H+]1CC1=CC=C(NC(=O)CCSCC(=O)[O-])C=C1	REAL300004393194	1	50	0.0	-69.96	395.30	10.51	-59.45
CC1CCCC[N@@H+]1CC1=CC=C(NC(=O)C2=CC=C(C(=O)[O-])C=N2)C=C1	REAL300004393195	0	49	0.0	-66.06	376.11	9.28	-56.78
CC1CCCC[N@H+]1CC1=CC=C(NC(=O)C2=CC=C(C(=O)[O-])C=N2)C=C1	REAL300004393195	1	49	0.0	-66.22	376.40	9.27	-56.95
CC1CCCC[N@@H+]1CC1=CC=C(NC(=O)COCC(=O)[O-])C=C1	REAL300004393196	0	47	0.0	-77.42	364.72	9.09	-68.33
CC1CCCC[N@H+]1CC1=CC=C(NC(=O)COCC(=O)[O-])C=C1	REAL300004393196	1	47	0.0	-77.78	357.94	8.79	-68.99
CC1CCCC[N@@H+]1CC1=CC=C(NC(=O)C2=CC(C(=O)[O-])=NN2C)C=C1	REAL300004393197	0	50	0.0	-74.01	380.82	8.69	-65.32
CC1CCCC[N@H+]1CC1=CC=C(NC(=O)C2=CC(C(=O)[O-])=NN2C)C=C1	REAL300004393197	1	50	0.0	-81.26	379.49	8.86	-72.40
C[C@@H]1C[C@H](C(=O)NC2=CC=C(C[N@@H+]3CCCCC3C)C=C2)O[C@H]1C(=O)[O-]	REAL300004393198	0	54	0.0	-79.03	401.12	10.44	-68.59
C[C@@H]1C[C@H](C(=O)NC2=CC=C(C[N@H+]3CCCCC3C)C=C2)O[C@H]1C(=O)[O-]	REAL300004393198	1	54	0.0	-78.56	407.86	10.75	-67.81
CC1CCCC[N@@H+]1CC1=CC=C(NC(=O)C(C)(C)CCC(=O)[O-])C=C1	REAL300004393199	0	55	0.0	-76.27	403.76	10.86	-65.41
CC1CCCC[N@H+]1CC1=CC=C(NC(=O)C(C)(C)CCC(=O)[O-])C=C1	REAL300004393199	1	55	0.0	-75.47	403.46	10.86	-64.61
CC1CCCC[N@@H+]1CC1=CC=C(NC(=O)C2=CC=C(CC(=O)[O-])C=C2)C=C1	REAL300004393200	0	53	0.0	-70.89	407.97	12.09	-58.80
CC1CCCC[N@H+]1CC1=CC=C(NC(=O)C2=CC=C(CC(=O)[O-])C=C2)C=C1	REAL300004393200	1	53	0.0	-70.29	407.65	12.10	-58.19
CC1CCCC[N@@H+]1CC1=CC=C(NC(=O)C2=CC=C(C=CC(=O)[O-])C=C2)C=C1	REAL300004393201	0	54	0.0	-74.65	417.54	12.61	-62.04
CC1CCCC[N@H+]1CC1=CC=C(NC(=O)C2=CC=C(C=CC(=O)[O-])C=C2)C=C1	REAL300004393201	1	54	0.0	-74.17	417.52	12.63	-61.54
CC1CCCC[N@@H+]1CC1=CC=C(NC(=O)C=CC2=CC(C(=O)[O-])=CO2)C=C1	REAL300004393202	0	51	0.0	-73.33	404.79	10.77	-62.56
CC1CCCC[N@H+]1CC1=CC=C(NC(=O)C=CC2=CC(C(=O)[O-])=CO2)C=C1	REAL300004393202	1	51	0.0	-72.70	404.50	10.79	-61.91
CC1CCCC[N@@H+]1CC1=CC=C(NC(=O)C2=CC=CC=C2CCC(=O)[O-])C=C1	REAL300004393203	0	56	0.0	-77.44	413.91	12.55	-64.89
CC1CCCC[N@H+]1CC1=CC=C(NC(=O)C2=CC=CC=C2CCC(=O)[O-])C=C1	REAL300004393203	1	56	0.0	-76.52	420.76	12.86	-63.66
CC1CCCC[N@@H+]1CC1=CC=C(NC(=O)COCC2=C(C(=O)[O-])N=CO2)C=C1	REAL300004393204	0	53	0.0	-82.89	418.57	6.98	-75.91
CC1CCCC[N@H+]1CC1=CC=C(NC(=O)COCC2=C(C(=O)[O-])N=CO2)C=C1	REAL300004393204	1	53	0.0	-83.25	418.53	6.98	-76.27
CC1CCCC[N@@H+]1CC1=CC=C(NC(=O)C=CC2=CC=C(C(=O)[O-])O2)C=C1	REAL300004393205	0	51	0.0	-71.67	406.33	11.12	-60.55
CC1CCCC[N@H+]1CC1=CC=C(NC(=O)C=CC2=CC=C(C(=O)[O-])O2)C=C1	REAL300004393205	1	51	0.0	-71.30	406.04	11.13	-60.17
CC1CCCC[N@@H+]1CC1=CC=C(NC(=O)[C@H]2CC[C@@H](C(=O)[O-])C2)C=C1	REAL300004393206	0	53	0.0	-77.33	386.19	10.53	-66.80
CC1CCCC[N@H+]1CC1=CC=C(NC(=O)[C@H]2CC[C@@H](C(=O)[O-])C2)C=C1	REAL300004393206	1	53	0.0	-75.21	393.92	10.88	-64.33
CC1=CC=C(C(=O)NC2=CC=C(C[N@H+]3CCCCC3C)C=C2)C=C1C(=O)[O-]	REAL300004393207	0	53	0.0	-81.11	394.95	11.53	-69.58
CC1=CC=C(C(=O)NC2=CC=C(C[N@@H+]3CCCCC3C)C=C2)C=C1C(=O)[O-]	REAL300004393207	1	53	0.0	-83.03	398.67	11.64	-71.39
CC1CCCC[N@@H+]1CC1=CC=C(NC(=O)C2=CN=CC(C(=O)[O-])=C2)C=C1	REAL300004393208	0	49	0.0	-74.05	373.87	9.21	-64.84
CC1CCCC[N@H+]1CC1=CC=C(NC(=O)C2=CN=CC(C(=O)[O-])=C2)C=C1	REAL300004393208	1	49	0.0	-74.42	374.15	9.19	-65.23
CC1=NC=C(C(=O)[O-])C=C1C(=O)NC1=CC=C(C[N@H+]2CCCCC2C)C=C1	REAL300004393209	0	52	0.0	-64.47	389.98	9.88	-54.59
CC1=NC=C(C(=O)[O-])C=C1C(=O)NC1=CC=C(C[N@@H+]2CCCCC2C)C=C1	REAL300004393209	1	52	0.0	-64.13	397.22	10.17	-53.96
CC1CCCC[N@@H+]1CC1=CC=C(NC(=O)CN2C=CC(C(=O)[O-])=N2)C=C1	REAL300004393210	0	50	0.0	-90.91	391.88	9.48	-81.43
CC1CCCC[N@H+]1CC1=CC=C(NC(=O)CN2C=CC(C(=O)[O-])=N2)C=C1	REAL300004393210	1	50	0.0	-89.96	391.53	9.50	-80.46
CC1CCCC[N@@H+]1CC1=CC=C(NC(=O)CCCN2C=CC(C(=O)[O-])=N2)C=C1	REAL300004393211	0	56	0.0	-90.46	435.47	10.85	-79.61
CC1CCCC[N@H+]1CC1=CC=C(NC(=O)CCCN2C=CC(C(=O)[O-])=N2)C=C1	REAL300004393211	1	56	0.0	-89.59	435.15	10.86	-78.73
CC1CCCC[N@@H+]1CC1=CC=C(NC(=O)[C@H]2CC[C@H]2C(=O)[O-])C=C1	REAL300004393212	0	50	0.0	-65.16	366.47	9.82	-55.34
CC1CCCC[N@H+]1CC1=CC=C(NC(=O)[C@H]2CC[C@H]2C(=O)[O-])C=C1	REAL300004393212	1	50	0.0	-67.52	367.60	9.88	-57.64
CC1CCCC[N@@H+]1CC1=CC=C(NC(=O)[C@H]2CC[C@@H](CCC(=O)[O-])O2)C=C1	REAL300004393213	0	57	0.0	-79.10	429.49	11.15	-67.95
CC1CCCC[N@H+]1CC1=CC=C(NC(=O)[C@H]2CC[C@@H](CCC(=O)[O-])O2)C=C1	REAL300004393213	1	57	0.0	-80.16	422.55	10.84	-69.32
CC1CCCC[N@@H+]1CC1=CC=C(NC(=O)CC[C@@H]2C[C@H](C(=O)[O-])CO2)C=C1	REAL300004393214	0	57	0.0	-71.82	427.64	10.15	-61.67
CC1CCCC[N@H+]1CC1=CC=C(NC(=O)CC[C@@H]2C[C@H](C(=O)[O-])CO2)C=C1	REAL300004393214	1	57	0.0	-71.18	427.90	10.14	-61.04
CC1CCCC[N@@H+]1CC1=CC=C(NC(=O)[C@H]2CC[C@H]2C(=O)[O-])C=C1	REAL300004393215	0	50	0.0	-65.16	366.47	9.82	-55.34
CC1CCCC[N@H+]1CC1=CC=C(NC(=O)[C@H]2CC[C@H]2C(=O)[O-])C=C1	REAL300004393215	1	50	0.0	-67.52	367.60	9.88	-57.64
CC1CCCC[N@@H+]1CC1=CC=C(NC(=O)[C@H]2C[C@H]2C(=O)[O-])C=C1	REAL300004393216	0	47	0.0	-74.22	357.65	10.39	-63.83
CC1CCCC[N@H+]1CC1=CC=C(NC(=O)[C@H]2C[C@H]2C(=O)[O-])C=C1	REAL300004393216	1	47	0.0	-78.75	350.97	10.38	-68.37
CC1=C(C(=O)NC2=CC=C(C[N@H+]3CCCCC3C)C=C2)OC(C(=O)[O-])=C1	REAL300004393217	0	50	0.0	-66.71	382.96	10.09	-56.62
CC1=C(C(=O)NC2=CC=C(C[N@@H+]3CCCCC3C)C=C2)OC(C(=O)[O-])=C1	REAL300004393217	1	50	0.0	-66.77	383.21	10.09	-56.68
CC1CCCC[N@@H+]1CC1=CC=C(NC(=O)[C@@H]2C3C=CC(CC3)[C@@H]2C(=O)[O-])C=C1	REAL300004393218	0	58	0.0	-65.47	410.40	11.97	-53.50
CC1CCCC[N@H+]1CC1=CC=C(NC(=O)[C@@H]2C3C=CC(CC3)[C@@H]2C(=O)[O-])C=C1	REAL300004393218	1	58	0.0	-58.06	409.38	12.71	-45.35
CCC(C(=O)[O-])C(=O)NC1=CC=C(C[N@@H+]2CCCCC2C)C=C1	REAL300004393219	0	49	0.0	-63.36	370.35	9.76	-53.60
CCC(C(=O)[O-])C(=O)NC1=CC=C(C[N@H+]2CCCCC2C)C=C1	REAL300004393219	1	49	0.0	-62.75	370.41	9.74	-53.01
CC(C)C(C(=O)[O-])C(=O)NC1=CC=C(C[N@@H+]2CCCCC2C)C=C1	REAL300004393220	0	52	0.0	-60.22	380.09	10.30	-49.92
CC(C)C(C(=O)[O-])C(=O)NC1=CC=C(C[N@H+]2CCCCC2C)C=C1	REAL300004393220	1	52	0.0	-64.29	386.70	10.33	-53.96
CC1CCCC[N@@H+]1CC1=CC=C(NC(=O)[C@H]2CCCC[C@H]2C(=O)[O-])C=C1	REAL300004393221	0	56	0.0	-73.61	399.42	11.95	-61.66
CC1CCCC[N@H+]1CC1=CC=C(NC(=O)[C@H]2CCCC[C@H]2C(=O)[O-])C=C1	REAL300004393221	1	56	0.0	-71.18	399.36	11.96	-59.22
CC1CCCC[N@@H+]1CC1=CC=C(NC(=O)CN2CCCC(C(=O)[O-])C2)C=C1	REAL300004393222	1	58	0.0	-71.38	418.58	9.07	-62.31
CC1CCCC[N@H+]1CC1=CC=C(NC(=O)CN2CCCC(C(=O)[O-])C2)C=C1	REAL300004393222	1	58	0.0	-76.93	419.74	9.10	-67.83
CC1CCCC[N@@H+]1CC1=CC=C(NC(=O)[C@@H]2C[C@H]2C(=O)[O-])C=C1	REAL300004393223	0	47	0.0	-70.86	362.15	9.85	-61.01
CC1CCCC[N@H+]1CC1=CC=C(NC(=O)[C@@H]2C[C@H]2C(=O)[O-])C=C1	REAL300004393223	1	47	0.0	-70.22	362.11	9.84	-60.38
CC1CCCC[N@@H+]1CC1=CC=C(NC(=O)C2(C(=O)[O-])CC2C2=CC=CC=C2)C=C1	REAL300004393224	0	57	0.0	-62.50	419.83	13.09	-49.41
CC1CCCC[N@H+]1CC1=CC=C(NC(=O)C2(C(=O)[O-])CC2C2=CC=CC=C2)C=C1	REAL300004393224	1	57	0.0	-60.54	418.54	12.81	-47.73
CC1CCCC[N@@H+]1CC1=CC=C(NC(=O)C2CC3(CC3C(=O)[O-])C2)C=C1	REAL300004393225	0	54	0.0	-68.43	408.20	11.67	-56.76
CC1CCCC[N@H+]1CC1=CC=C(NC(=O)C2CC3(CC3C(=O)[O-])C2)C=C1	REAL300004393225	1	54	0.0	-67.18	406.80	11.64	-55.54
CC1CCCC[N@@H+]1CC1=CC=C(NC(=O)[C@H]2C[C@@H](C(=O)[O-])C2)C=C1	REAL300004393226	0	50	0.0	-74.82	377.88	10.33	-64.49
CC1CCCC[N@H+]1CC1=CC=C(NC(=O)[C@H]2C[C@@H](C(=O)[O-])C2)C=C1	REAL300004393226	1	50	0.0	-74.33	377.83	10.31	-64.02
CC(C)[C@@]1(C(=O)[O-])C[C@@H]1C(=O)NC1=CC=C(C[N@@H+]2CCCCC2C)C=C1	REAL300004393227	0	56	0.0	-79.00	407.32	12.01	-66.99
CC(C)[C@@]1(C(=O)[O-])C[C@@H]1C(=O)NC1=CC=C(C[N@H+]2CCCCC2C)C=C1	REAL300004393227	1	56	0.0	-82.88	413.60	12.33	-70.55
CC1=CC=C(C(=O)[O-])C=C1C(=O)NC1=CC=C(C[N@H+]2CCCCC2C)C=C1	REAL300004393228	0	53	0.0	-67.70	394.79	11.68	-56.02
CC1=CC=C(C(=O)[O-])C=C1C(=O)NC1=CC=C(C[N@@H+]2CCCCC2C)C=C1	REAL300004393228	1	53	0.0	-67.54	394.57	11.69	-55.85
CC1CCCC[N@@H+]1CC1=CC=C(NC(=O)C2CC(C)(C(=O)[O-])C2)C=C1	REAL300004393229	0	53	0.0	-76.55	390.13	10.47	-66.08
CC1CCCC[N@H+]1CC1=CC=C(NC(=O)C2CC(C)(C(=O)[O-])C2)C=C1	REAL300004393229	1	53	0.0	-76.48	388.85	10.46	-66.02
CC1CCCC[N@@H+]1CC1=CC=C(NC(=O)C2=C(C(=O)[O-])SC=C2)C=C1	REAL300004393230	0	47	0.0	-77.86	367.61	10.77	-67.09
CC1CCCC[N@H+]1CC1=CC=C(NC(=O)C2=C(C(=O)[O-])SC=C2)C=C1	REAL300004393230	1	47	0.0	-78.01	372.82	11.17	-66.84
CC1CCCC[N@@H+]1CC1=CC=C(NC(=O)C2=CC(C(=O)[O-])=NN2)C=C1	REAL300004393231	0	47	0.0	-76.29	362.58	7.44	-68.85
CC1CCCC[N@H+]1CC1=CC=C(NC(=O)C2=CC(C(=O)[O-])=NN2)C=C1	REAL300004393231	1	47	0.0	-77.34	362.58	7.44	-69.90
CC1CCCC[N@@H+]1CC1=CC=C(NC(=O)C2=NNC(C(=O)[O-])=C2)C=C1	REAL300004393231	1	47	0.0	-66.14	363.83	7.37	-58.77
CC1CCCC[N@H+]1CC1=CC=C(NC(=O)C2=NNC(C(=O)[O-])=C2)C=C1	REAL300004393231	1	47	0.0	-66.13	363.79	7.37	-58.76
CC1=C(C(=O)[O-])C=NC=C1C(=O)NC1=CC=C(C[N@H+]2CCCCC2C)C=C1	REAL300004393232	0	52	0.0	-72.15	384.97	9.78	-62.37
CC1=C(C(=O)[O-])C=NC=C1C(=O)NC1=CC=C(C[N@@H+]2CCCCC2C)C=C1	REAL300004393232	1	52	0.0	-72.00	384.41	9.77	-62.23
CCCC(C(=O)[O-])C(=O)NC1=CC=C(C[N@@H+]2CCCCC2C)C=C1	REAL300004393233	0	52	0.0	-63.68	391.85	10.54	-53.14
CCCC(C(=O)[O-])C(=O)NC1=CC=C(C[N@H+]2CCCCC2C)C=C1	REAL300004393233	1	52	0.0	-59.85	386.60	10.52	-49.33
CC1=CC(C(=O)[O-])=CC=C1C(=O)NC1=CC=C(C[N@H+]2CCCCC2C)C=C1	REAL300004393234	0	53	0.0	-73.63	394.56	11.69	-61.94
CC1=CC(C(=O)[O-])=CC=C1C(=O)NC1=CC=C(C[N@@H+]2CCCCC2C)C=C1	REAL300004393234	1	53	0.0	-73.49	394.56	11.69	-61.80
CC1CCCC[N@@H+]1CC1=CC=C(NC(=O)C2=CC=C(C(=O)[O-])C=C2Cl)C=C1	REAL300004393235	0	50	0.0	-71.83	391.23	11.52	-60.31
CC1CCCC[N@H+]1CC1=CC=C(NC(=O)C2=CC=C(C(=O)[O-])C=C2Cl)C=C1	REAL300004393235	1	50	0.0	-71.75	391.49	11.50	-60.25
CC1CCCC[N@@H+]1CC1=CC=C(NC(=O)C2CC3(CC(C(=O)[O-])C3)C2)C=C1	REAL300004393236	0	57	0.0	-74.90	419.92	11.86	-63.04
CC1CCCC[N@H+]1CC1=CC=C(NC(=O)C2CC3(CC(C(=O)[O-])C3)C2)C=C1	REAL300004393236	1	57	0.0	-74.98	419.94	11.86	-63.12
COC1=CC(C(=O)[O-])=NC(C(=O)NC2=CC=C(C[N@@H+]3CCCCC3C)C=C2)=C1	REAL300004393237	0	53	0.0	-65.99	406.82	8.59	-57.40
COC1=CC(C(=O)[O-])=NC(C(=O)NC2=CC=C(C[N@H+]3CCCCC3C)C=C2)=C1	REAL300004393237	1	53	0.0	-65.89	406.85	8.59	-57.30
CC1CCCC[N@@H+]1CC1=CC=C(NC(=O)C2=CC=C(C(=O)[O-])N2C)C=C1	REAL300004393238	0	51	0.0	-69.09	379.68	10.39	-58.70
CC1CCCC[N@H+]1CC1=CC=C(NC(=O)C2=CC=C(C(=O)[O-])N2C)C=C1	REAL300004393238	1	51	0.0	-68.75	379.16	10.47	-58.28
CC1CCCC[N@@H+]1CC1=CC=C(NC(=O)C2(C(=O)[O-])CC=CC2)C=C1	REAL300004393239	0	51	0.0	-62.99	375.60	10.50	-52.49
CC1CCCC[N@H+]1CC1=CC=C(NC(=O)C2(C(=O)[O-])CC=CC2)C=C1	REAL300004393239	1	51	0.0	-63.65	381.06	10.85	-52.80
CC1CCCC[N@@H+]1CC1=CC=C(NC(=O)C2=CC=C(CCC(=O)[O-])C=C2)C=C1	REAL300004393240	0	56	0.0	-72.26	429.37	12.89	-59.37
CC1CCCC[N@H+]1CC1=CC=C(NC(=O)C2=CC=C(CCC(=O)[O-])C=C2)C=C1	REAL300004393240	1	56	0.0	-71.66	429.04	12.90	-58.76
CC1=C(C(=O)[O-])C(C(=O)NC2=CC=C(C[N@H+]3CCCCC3C)C=C2)=NN1	REAL300004393241	0	50	0.0	-78.14	376.90	8.85	-69.29
CC1=C(C(=O)[O-])C(C(=O)NC2=CC=C(C[N@@H+]3CCCCC3C)C=C2)=NN1	REAL300004393241	1	50	0.0	-78.20	376.86	8.85	-69.35
CC1CCCC[N@@H+]1CC1=CC=C(NC(=O)CC2(CC(=O)[O-])CC2)C=C1	REAL300004393242	0	53	0.0	-68.44	390.04	10.76	-57.68
CC1CCCC[N@H+]1CC1=CC=C(NC(=O)CC2(CC(=O)[O-])CC2)C=C1	REAL300004393242	1	53	0.0	-68.27	390.03	10.76	-57.51
CC1CCCC[N@@H+]1CC1=CC=C(NC(=O)C2CC3(C2)C(C(=O)[O-])C3(F)F)C=C1	REAL300004393243	0	54	0.0	-71.69	412.79	11.52	-60.17
CC1CCCC[N@H+]1CC1=CC=C(NC(=O)C2CC3(C2)C(C(=O)[O-])C3(F)F)C=C1	REAL300004393243	1	54	0.0	-72.01	413.06	11.51	-60.50
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CC1CCCC[N@@H+]1CC1=CC=C(NC(=O)C=CC2=CC=C(C(=O)[O-])N=C2)C=C1	REAL300004393260	0	53	0.0	-77.84	416.06	10.73	-67.11
CC1CCCC[N@H+]1CC1=CC=C(NC(=O)C=CC2=CC=C(C(=O)[O-])N=C2)C=C1	REAL300004393260	1	53	0.0	-78.23	415.73	10.74	-67.49
C=C1CCC1(C(=O)[O-])C(=O)NC1=CC=C(C[N@H+]2CCCCC2C)C=C1	REAL300004393261	0	51	0.0	-62.90	385.64	10.75	-52.15
C=C1CCC1(C(=O)[O-])C(=O)NC1=CC=C(C[N@@H+]2CCCCC2C)C=C1	REAL300004393261	1	51	0.0	-62.39	385.92	10.76	-51.63
CC1CCCC[N@@H+]1CC1=CC=C(NC(=O)C2=CC(C(=O)[O-])=CS2)C=C1	REAL300004393262	0	47	0.0	-77.17	371.92	10.03	-67.14
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CC1CCCC[N@@H+]1CC1=CC=C(NC(=O)[C@@H]2[C@H]3CC[C@H](O3)[C@@H]2C(=O)[O-])C=C1	REAL300004393263	0	55	0.0	-66.44	397.40	9.40	-57.04
CC1CCCC[N@H+]1CC1=CC=C(NC(=O)[C@@H]2[C@H]3CC[C@H](O3)[C@@H]2C(=O)[O-])C=C1	REAL300004393263	1	55	0.0	-69.45	405.87	9.50	-59.95
CC(C)[C@]1(C(=O)NC2=CC=C(C[N@@H+]3CCCCC3C)C=C2)C[C@H]1C(=O)[O-]	REAL300004393264	0	56	0.0	-62.85	408.74	11.17	-51.68
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CC1=CC(C(=O)[O-])=CC=C1CC(=O)NC1=CC=C(C[N@@H+]2CCCCC2C)C=C1	REAL300004393265	1	56	0.0	-82.39	427.24	12.51	-69.88
CC1CCCC[N@@H+]1CC1=CC=C(NC(=O)CC2=CC(C(=O)[O-])=CS2)C=C1	REAL300004393266	0	50	0.0	-79.72	402.00	11.13	-68.59
CC1CCCC[N@H+]1CC1=CC=C(NC(=O)CC2=CC(C(=O)[O-])=CS2)C=C1	REAL300004393266	1	50	0.0	-78.75	401.68	11.14	-67.61
CC1CCCC[N@@H+]1CC1=CC=C(NC(=O)CC2=CC=C(C(=O)[O-])C(F)=C2)C=C1	REAL300004393267	0	53	0.0	-84.52	415.00	12.02	-72.50
CC1CCCC[N@H+]1CC1=CC=C(NC(=O)CC2=CC=C(C(=O)[O-])C(F)=C2)C=C1	REAL300004393267	1	53	0.0	-83.67	414.67	12.02	-71.65
CC1CCCC[N@@H+]1CC1=CC=C(NC(=O)[C@H]2[C@@H](C(=O)[O-])C2(C)C)C=C1	REAL300004393268	0	53	0.0	-69.49	392.42	10.86	-58.63
CC1CCCC[N@H+]1CC1=CC=C(NC(=O)[C@H]2[C@@H](C(=O)[O-])C2(C)C)C=C1	REAL300004393268	1	53	0.0	-61.47	383.85	10.86	-50.61
CC1CCCC[N@@H+]1CC1=CC=C(NC(=O)C23CCC(C(=O)[O-])(CC2)CC3)C=C1	REAL300004393269	0	60	0.0	-74.40	422.32	11.89	-62.51
CC1CCCC[N@H+]1CC1=CC=C(NC(=O)C23CCC(C(=O)[O-])(CC2)CC3)C=C1	REAL300004393269	1	60	0.0	-73.79	422.59	11.90	-61.89
CC1CCC[N@H+](CC2=CC=C(NC(=O)C3=CC=C(C(=O)[O-])C=C3)C=C2)C1	REAL300004393270	0	50	0.0	-74.92	389.96	11.42	-63.50
CC1CCC[N@@H+](CC2=CC=C(NC(=O)C3=CC=C(C(=O)[O-])C=C3)C=C2)C1	REAL300004393270	1	50	0.0	-75.64	389.92	11.42	-64.22
CC1CCC[N@H+](CC2=CC=C(NC(=O)C3=CC=CC(OCC(=O)[O-])=C3)C=C2)C1	REAL300004393271	0	54	0.0	-80.41	413.98	11.72	-68.69
CC1CCC[N@@H+](CC2=CC=C(NC(=O)C3=CC=CC(OCC(=O)[O-])=C3)C=C2)C1	REAL300004393271	1	54	0.0	-79.53	414.28	11.71	-67.82
CC1CCC[N@H+](CC2=CC=C(NC(=O)C3=CC=CC(C(=O)[O-])=C3)C=C2)C1	REAL300004393272	0	50	0.0	-83.45	382.92	11.45	-72.00
CC1CCC[N@@H+](CC2=CC=C(NC(=O)C3=CC=CC(C(=O)[O-])=C3)C=C2)C1	REAL300004393272	1	50	0.0	-82.98	383.20	11.44	-71.54
CC1CCC[N@H+](CC2=CC=C(NC(=O)C3=CC=C(C(=O)[O-])S3)C=C2)C1	REAL300004393273	0	47	0.0	-70.49	384.26	10.59	-59.90
CC1CCC[N@@H+](CC2=CC=C(NC(=O)C3=CC=C(C(=O)[O-])S3)C=C2)C1	REAL300004393273	1	47	0.0	-70.71	383.93	10.60	-60.11
CC1CCC[N@H+](CC2=CC=C(NC(=O)C3=CC=CC(C(=O)[O-])=N3)C=C2)C1	REAL300004393274	0	49	0.0	-70.40	387.76	9.71	-60.69
CC1CCC[N@@H+](CC2=CC=C(NC(=O)C3=CC=CC(C(=O)[O-])=N3)C=C2)C1	REAL300004393274	1	49	0.0	-70.37	387.76	9.71	-60.66
CC1CCC[N@H+](CC2=CC=C(NC(=O)CCC3=CC=C(C(=O)[O-])C=C3)C=C2)C1	REAL300004393275	0	56	0.0	-79.85	436.02	12.91	-66.94
CC1CCC[N@@H+](CC2=CC=C(NC(=O)CCC3=CC=C(C(=O)[O-])C=C3)C=C2)C1	REAL300004393275	1	56	0.0	-79.33	435.98	12.91	-66.42
CC1CCC[N@H+](CC2=CC=C(NC(=O)C3=CC=NC(C(=O)[O-])=C3)C=C2)C1	REAL300004393276	0	49	0.0	-85.76	385.71	9.66	-76.10
CC1CCC[N@@H+](CC2=CC=C(NC(=O)C3=CC=NC(C(=O)[O-])=C3)C=C2)C1	REAL300004393276	1	49	0.0	-85.51	385.72	9.66	-75.85
CC1CCC[N@H+](CC2=CC=C(NC(=O)C=CC3=CC=C(C(=O)[O-])C=C3)C=C2)C1	REAL300004393277	0	54	0.0	-78.63	424.45	12.62	-66.01
CC1CCC[N@@H+](CC2=CC=C(NC(=O)C=CC3=CC=C(C(=O)[O-])C=C3)C=C2)C1	REAL300004393277	1	54	0.0	-79.01	424.13	12.62	-66.39
CC1CCC[N@H+](CC2=CC=C(NC(=O)C3=CC(C(=O)[O-])=CC([N+](=O)[O-])=C3)C=C2)C1	REAL300004393278	0	52	0.0	-74.20	417.80	12.09	-62.11
CC1CCC[N@@H+](CC2=CC=C(NC(=O)C3=CC(C(=O)[O-])=CC([N+](=O)[O-])=C3)C=C2)C1	REAL300004393278	1	52	0.0	-74.17	418.09	12.08	-62.09
CC1CCC[N@H+](CC2=CC=C(NC(=O)C3=CC(C(=O)[O-])=CC([N+](=O)[O-])=C3)C=C2)C1	REAL300004393279	0	52	0.0	-74.20	417.80	12.09	-62.11
CC1CCC[N@@H+](CC2=CC=C(NC(=O)C3=CC(C(=O)[O-])=CC([N+](=O)[O-])=C3)C=C2)C1	REAL300004393279	1	52	0.0	-74.17	418.09	12.08	-62.09
CC1CCC[N@H+](CC2=CC=C(NC(=O)C3=CC=C(C(=O)[O-])O3)C=C2)C1	REAL300004393280	0	47	0.0	-68.46	376.34	9.82	-58.64
CC1CCC[N@@H+](CC2=CC=C(NC(=O)C3=CC=C(C(=O)[O-])O3)C=C2)C1	REAL300004393280	1	47	0.0	-68.26	376.05	9.83	-58.43
CC1CCC[N@H+](CC2=CC=C(NC(=O)CCC3=CC=CC=C3C(=O)[O-])C=C2)C1	REAL300004393281	0	56	0.0	-74.66	427.51	12.65	-62.01
CC1CCC[N@@H+](CC2=CC=C(NC(=O)CCC3=CC=CC=C3C(=O)[O-])C=C2)C1	REAL300004393281	1	56	0.0	-72.66	427.08	12.64	-60.02
CC1CCC[N@H+](CC2=CC=C(NC(=O)CC3=CC=CC(C(=O)[O-])=C3)C=C2)C1	REAL300004393282	0	53	0.0	-82.87	414.63	12.09	-70.78
CC1CCC[N@@H+](CC2=CC=C(NC(=O)CC3=CC=CC(C(=O)[O-])=C3)C=C2)C1	REAL300004393282	1	53	0.0	-82.65	414.58	12.09	-70.56
CC1CCC[N@H+](CC2=CC=C(NC(=O)C3(C(=O)[O-])CC3)C=C2)C1	REAL300004393283	0	47	0.0	-64.32	355.94	9.97	-54.35
CC1CCC[N@@H+](CC2=CC=C(NC(=O)C3(C(=O)[O-])CC3)C=C2)C1	REAL300004393283	1	47	0.0	-64.12	356.01	9.97	-54.15
CC1CCC[N@H+](CC2=CC=C(NC(=O)C3(C(=O)[O-])CC3)C=C2)C1	REAL300004393284	0	47	0.0	-64.32	355.94	9.97	-54.35
CC1CCC[N@@H+](CC2=CC=C(NC(=O)C3(C(=O)[O-])CC3)C=C2)C1	REAL300004393284	1	47	0.0	-64.12	356.01	9.97	-54.15
CC1CCC[N@H+](CC2=CC=C(NC(=O)C3CCCC(C(=O)[O-])C3)C=C2)C1	REAL300004393285	0	56	0.0	-81.09	402.20	11.50	-69.59
CC1CCC[N@@H+](CC2=CC=C(NC(=O)C3CCCC(C(=O)[O-])C3)C=C2)C1	REAL300004393285	1	56	0.0	-79.03	402.19	11.50	-67.53
CC1CCC[N@H+](CC2=CC=C(NC(=O)C3=CC=C(C(=O)[O-])N=C3)C=C2)C1	REAL300004393286	0	49	0.0	-75.67	385.78	9.64	-66.03
CC1CCC[N@@H+](CC2=CC=C(NC(=O)C3=CC=C(C(=O)[O-])N=C3)C=C2)C1	REAL300004393286	1	49	0.0	-76.14	385.80	9.64	-66.50
CC1CCC[N@H+](CC2=CC=C(NC(=O)C3=CC=C(C(=O)[O-])C=N3)C=C2)C1	REAL300004393287	0	49	0.0	-67.90	380.30	9.72	-58.18
CC1CCC[N@@H+](CC2=CC=C(NC(=O)C3=CC=C(C(=O)[O-])C=N3)C=C2)C1	REAL300004393287	1	49	0.0	-67.90	380.58	9.71	-58.19
CC1CCC[N@H+](CC2=CC=C(NC(=O)CC(C)(C)CC(=O)[O-])C=C2)C1	REAL300004393288	0	55	0.0	-73.22	398.79	10.86	-62.36
CC1CCC[N@@H+](CC2=CC=C(NC(=O)CC(C)(C)CC(=O)[O-])C=C2)C1	REAL300004393288	1	55	0.0	-72.42	399.07	10.85	-61.57
CC1CCC[N@H+](CC2=CC=C(NC(=O)C3=CC=C(C(=O)[O-])C=C3F)C=C2)C1	REAL300004393289	0	50	0.0	-74.33	394.43	11.49	-62.84
CC1CCC[N@@H+](CC2=CC=C(NC(=O)C3=CC=C(C(=O)[O-])C=C3F)C=C2)C1	REAL300004393289	1	50	0.0	-75.01	394.15	11.50	-63.51
CC1CCC[N@H+](CC2=CC=C(NC(=O)C3=CN=C(C(=O)[O-])C=N3)C=C2)C1	REAL300004393290	0	48	0.0	-69.97	382.90	7.83	-62.14
CC1CCC[N@@H+](CC2=CC=C(NC(=O)C3=CN=C(C(=O)[O-])C=N3)C=C2)C1	REAL300004393290	1	48	0.0	-70.06	382.90	7.83	-62.23
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CC1CCC[N@@H+](CC2=CC=C(NC(=O)C3(C(=O)[O-])CCCC3)C=C2)C1	REAL300004393313	1	53	0.0	-66.48	387.36	11.03	-55.45
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CC1CCC[N@H+](CC2=CC=C(NC(=O)C3=CC=C(OCC(=O)[O-])C=C3)C=C2)C1	REAL300004393319	0	54	0.0	-74.33	420.98	11.70	-62.63
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CC1CCC[N@@H+](CC2=CC=C(NC(=O)CCSCC(=O)[O-])C=C2)C1	REAL300004393320	1	50	0.0	-72.20	399.74	10.61	-61.59
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CC1CCC[N@@H+](CC2=CC=C(NC(=O)C3=CC=C(C(=O)[O-])C=N3)C=C2)C1	REAL300004393321	1	49	0.0	-67.90	380.58	9.71	-58.19
CC1CCC[N@H+](CC2=CC=C(NC(=O)COCC(=O)[O-])C=C2)C1	REAL300004393322	0	47	0.0	-79.55	368.89	9.20	-70.35
CC1CCC[N@@H+](CC2=CC=C(NC(=O)COCC(=O)[O-])C=C2)C1	REAL300004393322	1	47	0.0	-79.38	368.84	9.20	-70.18
CC1CCC[N@H+](CC2=CC=C(NC(=O)C3=CC(C(=O)[O-])=NN3C)C=C2)C1	REAL300004393323	0	50	0.0	-75.48	391.50	9.13	-66.35
CC1CCC[N@@H+](CC2=CC=C(NC(=O)C3=CC(C(=O)[O-])=NN3C)C=C2)C1	REAL300004393323	1	50	0.0	-83.42	390.25	9.33	-74.09
C[C@@H]1C[C@H](C(=O)NC2=CC=C(C[N@@H+]3CCCC(C)C3)C=C2)O[C@H]1C(=O)[O-]	REAL300004393324	0	54	0.0	-81.28	412.28	10.85	-70.43
C[C@@H]1C[C@H](C(=O)NC2=CC=C(C[N@H+]3CCCC(C)C3)C=C2)O[C@H]1C(=O)[O-]	REAL300004393324	1	54	0.0	-80.66	412.04	10.86	-69.80
CC1CCC[N@H+](CC2=CC=C(NC(=O)C(C)(C)CCC(=O)[O-])C=C2)C1	REAL300004393325	0	55	0.0	-78.39	407.96	10.97	-67.42
CC1CCC[N@@H+](CC2=CC=C(NC(=O)C(C)(C)CCC(=O)[O-])C=C2)C1	REAL300004393325	1	55	0.0	-78.10	407.64	10.97	-67.13
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CC1CCC[N@@H+](CC2=CC=C(NC(=O)C3=CC=C(C=CC(=O)[O-])C=C3)C=C2)C1	REAL300004393327	1	54	0.0	-76.80	421.71	12.72	-64.08
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CC1CCC[N@H+](CC2=CC=C(NC(=O)C3=CC=CC=C3CCC(=O)[O-])C=C2)C1	REAL300004393329	0	56	0.0	-76.09	424.60	12.92	-63.17
CC1CCC[N@@H+](CC2=CC=C(NC(=O)C3=CC=CC=C3CCC(=O)[O-])C=C2)C1	REAL300004393329	1	56	0.0	-78.94	424.84	12.95	-65.99
CC1CCC[N@H+](CC2=CC=C(NC(=O)COCC3=C(C(=O)[O-])N=CO3)C=C2)C1	REAL300004393330	0	53	0.0	-85.12	422.74	7.09	-78.03
CC1CCC[N@@H+](CC2=CC=C(NC(=O)COCC3=C(C(=O)[O-])N=CO3)C=C2)C1	REAL300004393330	1	53	0.0	-83.55	422.69	7.09	-76.46
CC1CCC[N@H+](CC2=CC=C(NC(=O)C=CC3=CC=C(C(=O)[O-])O3)C=C2)C1	REAL300004393331	0	51	0.0	-73.85	410.55	11.24	-62.61
CC1CCC[N@@H+](CC2=CC=C(NC(=O)C=CC3=CC=C(C(=O)[O-])O3)C=C2)C1	REAL300004393331	1	51	0.0	-73.86	410.49	11.23	-62.63
CC1CCC[N@H+](CC2=CC=C(NC(=O)[C@H]3CC[C@@H](C(=O)[O-])C3)C=C2)C1	REAL300004393332	0	53	0.0	-78.59	390.39	10.96	-67.63
CC1CCC[N@@H+](CC2=CC=C(NC(=O)[C@H]3CC[C@@H](C(=O)[O-])C3)C=C2)C1	REAL300004393332	1	53	0.0	-79.43	391.33	11.00	-68.43
CC1=CC=C(C(=O)NC2=CC=C(C[N@H+]3CCCC(C)C3)C=C2)C=C1C(=O)[O-]	REAL300004393333	0	53	0.0	-83.24	405.96	11.95	-71.29
CC1=CC=C(C(=O)NC2=CC=C(C[N@@H+]3CCCC(C)C3)C=C2)C=C1C(=O)[O-]	REAL300004393333	1	53	0.0	-82.97	405.87	11.95	-71.02
CC1CCC[N@H+](CC2=CC=C(NC(=O)C3=CN=CC(C(=O)[O-])=C3)C=C2)C1	REAL300004393334	0	49	0.0	-75.96	384.82	9.64	-66.32
CC1CCC[N@@H+](CC2=CC=C(NC(=O)C3=CN=CC(C(=O)[O-])=C3)C=C2)C1	REAL300004393334	1	49	0.0	-75.97	384.80	9.64	-66.33
CC1=NC=C(C(=O)[O-])C=C1C(=O)NC1=CC=C(C[N@H+]2CCCC(C)C2)C=C1	REAL300004393335	0	52	0.0	-66.70	401.26	10.29	-56.41
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CC1CCC[N@@H+](CC2=CC=C(NC(=O)CN3C=CC(C(=O)[O-])=N3)C=C2)C1	REAL300004393336	1	50	0.0	-92.77	395.71	9.60	-83.17
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CC1CCC[N@@H+](CC2=CC=C(NC(=O)CCCN3C=CC(C(=O)[O-])=N3)C=C2)C1	REAL300004393337	1	56	0.0	-91.58	439.59	10.96	-80.62
CC1CCC[N@H+](CC2=CC=C(NC(=O)[C@H]3CC[C@H]3C(=O)[O-])C=C2)C1	REAL300004393338	0	50	0.0	-67.08	377.39	10.23	-56.85
CC1CCC[N@@H+](CC2=CC=C(NC(=O)[C@H]3CC[C@H]3C(=O)[O-])C=C2)C1	REAL300004393338	1	50	0.0	-68.94	371.75	10.31	-58.63
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CC1CCC[N@H+](CC2=CC=C(NC(=O)CN3CCCC(C(=O)[O-])C3)C=C2)C1	REAL300004393348	1	58	0.0	-73.48	429.49	9.49	-63.99
CC1CCC[N@@H+](CC2=CC=C(NC(=O)CN3CCCC(C(=O)[O-])C3)C=C2)C1	REAL300004393348	1	58	0.0	-73.26	429.87	9.46	-63.80
CC1CCC[N@H+](CC2=CC=C(NC(=O)[C@@H]3C[C@H]3C(=O)[O-])C=C2)C1	REAL300004393349	0	47	0.0	-73.01	359.59	9.96	-63.05
CC1CCC[N@@H+](CC2=CC=C(NC(=O)[C@@H]3C[C@H]3C(=O)[O-])C=C2)C1	REAL300004393349	1	47	0.0	-73.02	366.26	9.95	-63.07
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CC1CCC[N@@H+](CC2=CC=C(NC(=O)C3(C(=O)[O-])CC3C3=CC=CC=C3)C=C2)C1	REAL300004393350	1	57	0.0	-64.54	429.49	13.44	-51.10
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CC1CCC[N@H+](CC2=CC=C(NC(=O)[C@H]3C[C@@H](C(=O)[O-])C3)C=C2)C1	REAL300004393352	0	50	0.0	-77.31	381.68	10.42	-66.89
CC1CCC[N@@H+](CC2=CC=C(NC(=O)[C@H]3C[C@@H](C(=O)[O-])C3)C=C2)C1	REAL300004393352	1	50	0.0	-75.99	375.01	10.45	-65.54
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CC1CCC[N@H+](CC2=CC=C(NC(=O)C3CC(C)(C(=O)[O-])C3)C=C2)C1	REAL300004393355	0	53	0.0	-73.74	394.85	10.68	-63.06
CC1CCC[N@@H+](CC2=CC=C(NC(=O)C3CC(C)(C(=O)[O-])C3)C=C2)C1	REAL300004393355	1	53	0.0	-78.19	399.77	10.88	-67.31
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CC1CCC[N@H+](CC2=CC=C(NC(=O)C3=CC=C(C(=O)[O-])C=C3Cl)C=C2)C1	REAL300004393361	0	50	0.0	-72.96	402.38	11.92	-61.04
CC1CCC[N@@H+](CC2=CC=C(NC(=O)C3=CC=C(C(=O)[O-])C=C3Cl)C=C2)C1	REAL300004393361	1	50	0.0	-73.75	402.41	11.92	-61.83
CC1CCC[N@H+](CC2=CC=C(NC(=O)C3CC4(CC(C(=O)[O-])C4)C3)C=C2)C1	REAL300004393362	0	57	0.0	-76.63	424.11	12.30	-64.33
CC1CCC[N@@H+](CC2=CC=C(NC(=O)C3CC4(CC(C(=O)[O-])C4)C3)C=C2)C1	REAL300004393362	1	57	0.0	-75.39	423.80	12.30	-63.09
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CC1CCC[N@H+](CC2=CC=C(NC(=O)C3=CC=C(C(=O)[O-])N3C)C=C2)C1	REAL300004393364	0	51	0.0	-71.11	390.65	10.86	-60.25
CC1CCC[N@@H+](CC2=CC=C(NC(=O)C3=CC=C(C(=O)[O-])N3C)C=C2)C1	REAL300004393364	1	51	0.0	-70.99	390.65	10.86	-60.13
CC1CCC[N@H+](CC2=CC=C(NC(=O)C3(C(=O)[O-])CC=CC3)C=C2)C1	REAL300004393365	0	51	0.0	-65.15	379.73	10.94	-54.21
CC1CCC[N@@H+](CC2=CC=C(NC(=O)C3(C(=O)[O-])CC=CC3)C=C2)C1	REAL300004393365	1	51	0.0	-65.95	379.42	10.89	-55.06
CC1CCC[N@H+](CC2=CC=C(NC(=O)C3=CC=C(CCC(=O)[O-])C=C3)C=C2)C1	REAL300004393366	0	56	0.0	-74.46	433.21	13.01	-61.45
CC1CCC[N@@H+](CC2=CC=C(NC(=O)C3=CC=C(CCC(=O)[O-])C=C3)C=C2)C1	REAL300004393366	1	56	0.0	-74.30	433.21	13.01	-61.29
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CC1CCC[N@H+](CC2=CC=C(NC(=O)CC3(CC(=O)[O-])CC3)C=C2)C1	REAL300004393368	0	53	0.0	-70.86	393.71	11.21	-59.65
CC1CCC[N@@H+](CC2=CC=C(NC(=O)CC3(CC(=O)[O-])CC3)C=C2)C1	REAL300004393368	1	53	0.0	-69.73	393.84	11.21	-58.52
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CC1CCC[N@H+](CC2=CC=C(NC(=O)C3=CSC(C(=O)[O-])=N3)C=C2)C1	REAL300004393370	0	46	0.0	-66.93	379.28	8.58	-58.35
CC1CCC[N@@H+](CC2=CC=C(NC(=O)C3=CSC(C(=O)[O-])=N3)C=C2)C1	REAL300004393370	1	46	0.0	-66.91	379.29	8.58	-58.33
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CC1CCC[N@@H+](CC2=CC=C(NC(=O)C3=C(C(=O)[O-])C=NN3C)C=C2)C1	REAL300004393381	1	50	0.0	-82.82	384.04	10.01	-72.81
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CC1CCC[N@H+](CC2=CC=C(NC(=O)C=CC3=CC=C(C(=O)[O-])N=C3)C=C2)C1	REAL300004393386	0	53	0.0	-80.52	420.24	10.84	-69.68
CC1CCC[N@@H+](CC2=CC=C(NC(=O)C=CC3=CC=C(C(=O)[O-])N=C3)C=C2)C1	REAL300004393386	1	53	0.0	-80.83	419.91	10.85	-69.98
C=C1CCC1(C(=O)[O-])C(=O)NC1=CC=C(C[N@H+]2CCCC(C)C2)C=C1	REAL300004393387	0	51	0.0	-65.07	389.14	10.93	-54.14
C=C1CCC1(C(=O)[O-])C(=O)NC1=CC=C(C[N@@H+]2CCCC(C)C2)C=C1	REAL300004393387	1	51	0.0	-65.07	389.13	10.92	-54.15
CC1CCC[N@H+](CC2=CC=C(NC(=O)C3=CC(C(=O)[O-])=CS3)C=C2)C1	REAL300004393388	0	47	0.0	-79.33	382.84	10.45	-68.88
CC1CCC[N@@H+](CC2=CC=C(NC(=O)C3=CC(C(=O)[O-])=CS3)C=C2)C1	REAL300004393388	1	47	0.0	-79.23	382.86	10.46	-68.77
CC1CCC[N@H+](CC2=CC=C(NC(=O)[C@@H]3[C@H]4CC[C@H](O4)[C@@H]3C(=O)[O-])C=C2)C1	REAL300004393389	0	55	0.0	-68.33	408.31	9.83	-58.50
CC1CCC[N@@H+](CC2=CC=C(NC(=O)[C@@H]3[C@H]4CC[C@H](O4)[C@@H]3C(=O)[O-])C=C2)C1	REAL300004393389	1	55	0.0	-68.01	401.62	9.83	-58.18
CC(C)[C@]1(C(=O)NC2=CC=C(C[N@@H+]3CCCC(C)C3)C=C2)C[C@H]1C(=O)[O-]	REAL300004393390	0	56	0.0	-68.07	412.56	11.61	-56.46
CC(C)[C@]1(C(=O)NC2=CC=C(C[N@H+]3CCCC(C)C3)C=C2)C[C@H]1C(=O)[O-]	REAL300004393390	1	56	0.0	-69.46	417.47	11.71	-57.75
CC1=CC(C(=O)[O-])=CC=C1CC(=O)NC1=CC=C(C[N@H+]2CCCC(C)C2)C=C1	REAL300004393391	0	56	0.0	-84.98	431.35	12.57	-72.41
CC1=CC(C(=O)[O-])=CC=C1CC(=O)NC1=CC=C(C[N@@H+]2CCCC(C)C2)C=C1	REAL300004393391	1	56	0.0	-83.78	431.29	12.57	-71.21
CC1CCC[N@H+](CC2=CC=C(NC(=O)CC3=CC(C(=O)[O-])=CS3)C=C2)C1	REAL300004393392	0	50	0.0	-81.37	405.84	11.25	-70.12
CC1CCC[N@@H+](CC2=CC=C(NC(=O)CC3=CC(C(=O)[O-])=CS3)C=C2)C1	REAL300004393392	1	50	0.0	-81.24	405.85	11.25	-69.99
CC1CCC[N@H+](CC2=CC=C(NC(=O)CC3=CC=C(C(=O)[O-])C(F)=C3)C=C2)C1	REAL300004393393	0	53	0.0	-86.48	418.84	12.14	-74.34
CC1CCC[N@@H+](CC2=CC=C(NC(=O)CC3=CC=C(C(=O)[O-])C(F)=C3)C=C2)C1	REAL300004393393	1	53	0.0	-85.19	419.12	12.12	-73.07
CC1CCC[N@H+](CC2=CC=C(NC(=O)[C@H]3[C@@H](C(=O)[O-])C3(C)C)C=C2)C1	REAL300004393394	0	53	0.0	-72.12	396.57	10.97	-61.15
CC1CCC[N@@H+](CC2=CC=C(NC(=O)[C@H]3[C@@H](C(=O)[O-])C3(C)C)C=C2)C1	REAL300004393394	1	53	0.0	-68.82	396.26	10.98	-57.84
CC1CCC[N@H+](CC2=CC=C(NC(=O)C34CCC(C(=O)[O-])(CC3)CC4)C=C2)C1	REAL300004393395	0	60	0.0	-76.42	433.22	12.32	-64.10
CC1CCC[N@@H+](CC2=CC=C(NC(=O)C34CCC(C(=O)[O-])(CC3)CC4)C=C2)C1	REAL300004393395	1	60	0.0	-76.61	433.54	12.32	-64.29
CC1CC[NH+](CC2=CC=C(CNC(=O)C3=CC=C(C(=O)[O-])C=C3)C=C2)CC1	REAL300004393396	0	53	0.0	-76.02	415.77	11.58	-64.44
CC1CC[NH+](CC2=CC=C(CNC(=O)C3=CC=CC(OCC(=O)[O-])=C3)C=C2)CC1	REAL300004393397	0	57	0.0	-84.32	446.86	11.85	-72.47
CC1CC[NH+](CC2=CC=C(CNC(=O)C3=CC=CC(C(=O)[O-])=C3)C=C2)CC1	REAL300004393398	0	53	0.0	-87.39	415.78	11.57	-75.82
CC1CC[NH+](CC2=CC=C(CNC(=O)C3=CC=C(C(=O)[O-])S3)C=C2)CC1	REAL300004393399	0	50	0.0	-70.03	410.07	10.73	-59.30
CC1CC[NH+](CC2=CC=C(CNC(=O)C3=CC=CC(C(=O)[O-])=N3)C=C2)CC1	REAL300004393400	0	52	0.0	-66.58	413.90	9.84	-56.74
CC1CC[NH+](CC2=CC=C(CNC(=O)CCC3=CC=C(C(=O)[O-])C=C3)C=C2)CC1	REAL300004393401	0	59	0.0	-80.77	461.84	13.06	-67.71
CC1CC[NH+](CC2=CC=C(CNC(=O)C3=CC=NC(C(=O)[O-])=C3)C=C2)CC1	REAL300004393402	0	52	0.0	-88.73	411.87	9.81	-78.92
CC1CC[NH+](CC2=CC=C(CNC(=O)C=CC3=CC=C(C(=O)[O-])C=C3)C=C2)CC1	REAL300004393403	0	57	0.0	-80.14	450.30	12.76	-67.38
CC1CC[NH+](CC2=CC=C(CNC(=O)C3=CC=C(C(=O)[O-])O3)C=C2)CC1	REAL300004393404	0	50	0.0	-66.07	402.21	9.96	-56.11
CC1CC[NH+](CC2=CC=C(CNC(=O)CCC3=CC=CC=C3C(=O)[O-])C=C2)CC1	REAL300004393405	0	59	0.0	-78.06	453.20	12.80	-65.26
CC1CC[NH+](CC2=CC=C(CNC(=O)CC3=CC=CC(C(=O)[O-])=C3)C=C2)CC1	REAL300004393406	0	56	0.0	-87.19	440.45	12.25	-74.94
CC1CC[NH+](CC2=CC=C(CNC(=O)C3(C(=O)[O-])CC3)C=C2)CC1	REAL300004393407	0	50	0.0	-63.87	388.40	10.13	-53.74
CC1CC[NH+](CC2=CC=C(CNC(=O)C3(C(=O)[O-])CC3)C=C2)CC1	REAL300004393408	0	50	0.0	-63.87	388.40	10.13	-53.74
CC1CC[NH+](CC2=CC=C(CNC(=O)C3CCCC(C(=O)[O-])C3)C=C2)CC1	REAL300004393409	0	59	0.0	-87.60	435.38	11.65	-75.95
CC1CC[NH+](CC2=CC=C(CNC(=O)C3=CC=C(C(=O)[O-])N=C3)C=C2)CC1	REAL300004393410	0	52	0.0	-75.65	411.65	9.80	-65.85
CC1CC[NH+](CC2=CC=C(CNC(=O)C3=CC=C(C(=O)[O-])C=N3)C=C2)CC1	REAL300004393411	0	52	0.0	-67.89	413.19	9.84	-58.05
CC1CC[NH+](CC2=CC=C(CNC(=O)CC(C)(C)CC(=O)[O-])C=C2)CC1	REAL300004393412	0	58	0.0	-76.94	424.94	11.00	-65.94
CC1CC[NH+](CC2=CC=C(CNC(=O)C3=CC=C(C(=O)[O-])C=C3F)C=C2)CC1	REAL300004393413	0	53	0.0	-76.30	420.30	11.65	-64.65
CC1CC[NH+](CC2=CC=C(CNC(=O)C3=CN=C(C(=O)[O-])C=N3)C=C2)CC1	REAL300004393414	0	51	0.0	-69.90	408.76	7.98	-61.92
CC1CC[NH+](CC2=CC=C(CNC(=O)[C@H]3CC[C@H](C(=O)[O-])CC3)C=C2)CC1	REAL300004393415	0	59	0.0	-76.45	441.85	11.81	-64.64
CC1CC[NH+](CC2=CC=C(CNC(=O)C3CCC(C(=O)[O-])CC3)C=C2)CC1	REAL300004393416	0	59	0.0	-83.69	434.05	11.63	-72.06
CC1CC[NH+](CC2=CC=C(CNC(=O)CC3=CC=C(C(=O)[O-])C=C3)C=C2)CC1	REAL300004393417	0	56	0.0	-88.32	440.45	12.26	-76.06
CC1CC[NH+](CC2=CC=C(CNC(=O)CN3C=C(C(=O)[O-])N=N3)C=C2)CC1	REAL300004393418	0	52	0.0	-90.07	417.59	8.23	-81.84
CC1=NC(C(=O)NCC2=CC=C(C[NH+]3CCC(C)CC3)C=C2)=CC=C1C(=O)[O-]	REAL300004393419	0	55	0.0	-68.03	429.40	10.35	-57.68
CC1CC[NH+](CC2=CC=C(CNC(=O)C3=CC=C(C(=O)[O-])C=C3)C=C2)CC1	REAL300004393420	0	53	0.0	-76.02	415.77	11.58	-64.44
CC1CC[NH+](CC2=CC=C(CNC(=O)[C@H]3CC[C@@H](C(=O)[O-])C3)C=C2)CC1	REAL300004393421	0	56	0.0	-83.89	424.18	11.12	-72.77
CC1CC[NH+](CC2=CC=C(CNC(=O)C3=CC=CC(CC(=O)[O-])=C3)C=C2)CC1	REAL300004393422	0	56	0.0	-81.83	437.97	12.34	-69.49
CC1CC[NH+](CC2=CC=C(CNC(=O)C3=C(CC(=O)[O-])OC=C3)C=C2)CC1	REAL300004393423	0	53	0.0	-83.67	418.17	10.48	-73.19
CC1=COC(CC(=O)[O-])=C1C(=O)NCC1=CC=C(C[NH+]2CCC(C)CC2)C=C1	REAL300004393424	0	56	0.0	-82.47	445.03	11.10	-71.37
CC1CC[NH+](CC2=CC=C(CNC(=O)C3=CC(C(=O)[O-])=CC=N3)C=C2)CC1	REAL300004393425	0	52	0.0	-77.11	413.38	9.86	-67.25
CC1CC[NH+](CC2=CC=C(CNC(=O)C34CC(C(=O)[O-])(C3)C4)C=C2)CC1	REAL300004393426	0	54	0.0	-74.77	419.17	11.14	-63.63
CC1CC[NH+](CC2=CC=C(CNC(=O)C3(C(=O)[O-])CCC3)C=C2)CC1	REAL300004393427	0	53	0.0	-65.54	402.53	10.56	-54.98
CC1CC[NH+](CC2=CC=C(CNC(=O)C(C)(C)C(=O)[O-])C=C2)CC1	REAL300004393428	0	52	0.0	-83.29	395.53	10.83	-72.46
CC1CC[NH+](CC2=CC=C(CNC(=O)CC3CCC(C(=O)[O-])CC3)C=C2)CC1	REAL300004393429	0	62	0.0	-83.58	460.57	12.51	-71.07
CC1CC[NH+](CC2=CC=C(CNC(=O)C34CCC(C(=O)[O-])(CC3)C4)C=C2)CC1	REAL300004393430	0	60	0.0	-84.47	449.92	11.97	-72.50
CC1CC[NH+](CC2=CC=C(CNC(=O)C34CCC(C(=O)[O-])(CC3)CC4)C=C2)CC1	REAL300004393431	0	63	0.0	-77.23	459.30	12.47	-64.76
CC1CC[NH+](CC2=CC=C(CNC(=O)CC(C)(C)CC(=O)[O-])C=C2)CC1	REAL300004393432	0	58	0.0	-76.94	424.94	11.00	-65.94
CC1CC[NH+](CC2=CC=C(CNC(=O)CCCC(=O)[O-])C=C2)CC1	REAL300004393433	0	52	0.0	-80.86	402.58	10.18	-70.68
CC(CC(=O)[O-])CC(=O)NCC1=CC=C(C[NH+]2CCC(C)CC2)C=C1	REAL300004393434	0	55	0.0	-79.48	415.19	10.62	-68.86
CC1CC[NH+](CC2=CC=C(CNC(=O)C3=NOC(C(=O)[O-])=C3)C=C2)CC1	REAL300004393435	0	49	0.0	-66.62	396.65	9.14	-57.48
CC1CC[NH+](CC2=CC=C(CNC(=O)C3(C(=O)[O-])CCCC3)C=C2)CC1	REAL300004393436	0	56	0.0	-68.26	419.94	11.25	-57.01
CC1=C(C(=O)NCC2=CC=C(C[NH+]3CCC(C)CC3)C=C2)C=C(C(=O)[O-])O1	REAL300004393437	0	53	0.0	-70.11	418.91	10.73	-59.38
CC1=C(C(=O)[O-])OC(C(=O)NCC2=CC=C(C[NH+]3CCC(C)CC3)C=C2)=C1	REAL300004393438	0	53	0.0	-66.56	420.13	10.54	-56.02
CC1CC[NH+](CC2=CC=C(CNC(=O)CN3C=C(C(=O)[O-])C=N3)C=C2)CC1	REAL300004393439	0	53	0.0	-86.45	422.52	9.72	-76.73
CC1CC[NH+](CC2=CC=C(CNC(=O)C3=CC=C(C=CC(=O)[O-])O3)C=C2)CC1	REAL300004393440	0	54	0.0	-68.21	435.33	11.15	-57.06
CC1CC[NH+](CC2=CC=C(CNC(=O)C3(C(=O)[O-])CC4(CCC4)C3)C=C2)CC1	REAL300004393441	0	60	0.0	-65.38	446.91	12.27	-53.11
CC1CC[NH+](CC2=CC=C(CNC(=O)C3=CC=C(OCC(=O)[O-])C=C3)C=C2)CC1	REAL300004393442	0	57	0.0	-76.02	446.74	11.86	-64.16
CC1CC[NH+](CC2=CC=C(CNC(=O)CCSCC(=O)[O-])C=C2)CC1	REAL300004393443	0	53	0.0	-74.94	425.61	10.77	-64.17
CC1CC[NH+](CC2=CC=C(CNC(=O)C3=CC=C(C(=O)[O-])C=N3)C=C2)CC1	REAL300004393444	0	52	0.0	-67.89	413.19	9.84	-58.05
CC1CC[NH+](CC2=CC=C(CNC(=O)COCC(=O)[O-])C=C2)CC1	REAL300004393445	0	50	0.0	-83.34	394.71	9.43	-73.91
CC1CC[NH+](CC2=CC=C(CNC(=O)C3=CC(C(=O)[O-])=NN3C)C=C2)CC1	REAL300004393446	0	53	0.0	-74.23	417.69	9.23	-65.00
C[C@@H]1C[C@H](C(=O)NCC2=CC=C(C[NH+]3CCC(C)CC3)C=C2)O[C@H]1C(=O)[O-]	REAL300004393447	0	57	0.0	-84.00	438.08	11.09	-72.91
CC1CC[NH+](CC2=CC=C(CNC(=O)C(C)(C)CCC(=O)[O-])C=C2)CC1	REAL300004393448	0	58	0.0	-82.64	433.75	11.12	-71.52
CC1CC[NH+](CC2=CC=C(CNC(=O)C3=CC=C(CC(=O)[O-])C=C3)C=C2)CC1	REAL300004393449	0	56	0.0	-74.39	437.96	12.35	-62.04
CC1CC[NH+](CC2=CC=C(CNC(=O)C3=CC=C(C=CC(=O)[O-])C=C3)C=C2)CC1	REAL300004393450	0	57	0.0	-77.23	447.81	12.86	-64.37
CC1CC[NH+](CC2=CC=C(CNC(=O)C=CC3=CC(C(=O)[O-])=CO3)C=C2)CC1	REAL300004393451	0	54	0.0	-77.57	434.85	11.01	-66.56
CC1CC[NH+](CC2=CC=C(CNC(=O)C3=CC=CC=C3CCC(=O)[O-])C=C2)CC1	REAL300004393452	0	59	0.0	-87.35	451.14	13.11	-74.24
CC1CC[NH+](CC2=CC=C(CNC(=O)C=CC3=CC=C(C(=O)[O-])O3)C=C2)CC1	REAL300004393453	0	54	0.0	-73.29	436.39	11.37	-61.92
CC1CC[NH+](CC2=CC=C(CNC(=O)[C@H]3CC[C@@H](C(=O)[O-])C3)C=C2)CC1	REAL300004393454	0	56	0.0	-83.89	424.18	11.12	-72.77
CC1=CC=C(C(=O)NCC2=CC=C(C[NH+]3CCC(C)CC3)C=C2)C=C1C(=O)[O-]	REAL300004393455	0	56	0.0	-87.02	431.76	12.11	-74.91
CC1CC[NH+](CC2=CC=C(CNC(=O)C3=CN=CC(C(=O)[O-])=C3)C=C2)CC1	REAL300004393456	0	52	0.0	-78.60	410.94	9.79	-68.81
CC1=NC=C(C(=O)[O-])C=C1C(=O)NCC1=CC=C(C[NH+]2CCC(C)CC2)C=C1	REAL300004393457	0	55	0.0	-64.12	427.18	10.44	-53.68
CC1CC[NH+](CC2=CC=C(CNC(=O)CN3C=CC(C(=O)[O-])=N3)C=C2)CC1	REAL300004393458	0	53	0.0	-98.18	421.85	9.74	-88.44
CC1CC[NH+](CC2=CC=C(CNC(=O)CCCN3C=CC(C(=O)[O-])=N3)C=C2)CC1	REAL300004393459	0	59	0.0	-97.81	465.46	11.11	-86.70
CC1CC[NH+](CC2=CC=C(CNC(=O)[C@H]3CC[C@H]3C(=O)[O-])C=C2)CC1	REAL300004393460	0	53	0.0	-75.32	403.99	10.38	-64.94
CC1CC[NH+](CC2=CC=C(CNC(=O)[C@H]3CC[C@@H](CCC(=O)[O-])O3)C=C2)CC1	REAL300004393461	0	60	0.0	-86.37	459.29	11.49	-74.88
CC1CC[NH+](CC2=CC=C(CNC(=O)CC[C@@H]3C[C@H](C(=O)[O-])CO3)C=C2)CC1	REAL300004393462	0	60	0.0	-78.60	458.27	10.33	-68.27
CC1CC[NH+](CC2=CC=C(CNC(=O)[C@H]3CC[C@H]3C(=O)[O-])C=C2)CC1	REAL300004393463	0	53	0.0	-75.32	403.99	10.38	-64.94
CC1CC[NH+](CC2=CC=C(CNC(=O)[C@H]3C[C@H]3C(=O)[O-])C=C2)CC1	REAL300004393464	0	50	0.0	-86.22	389.66	10.05	-76.17
CC1=C(C(=O)NCC2=CC=C(C[NH+]3CCC(C)CC3)C=C2)OC(C(=O)[O-])=C1	REAL300004393465	0	53	0.0	-66.38	420.02	10.64	-55.74
CC1CC[NH+](CC2=CC=C(CNC(=O)[C@@H]3C4C=CC(CC4)[C@@H]3C(=O)[O-])C=C2)CC1	REAL300004393466	0	61	0.0	-76.40	447.38	12.64	-63.76
CCC(C(=O)[O-])C(=O)NCC1=CC=C(C[NH+]2CCC(C)CC2)C=C1	REAL300004393467	0	52	0.0	-67.24	400.57	10.02	-57.22
CC(C)C(C(=O)[O-])C(=O)NCC1=CC=C(C[NH+]2CCC(C)CC2)C=C1	REAL300004393468	0	55	0.0	-72.19	411.15	10.33	-61.86
CC1CC[NH+](CC2=CC=C(CNC(=O)[C@H]3CCCC[C@H]3C(=O)[O-])C=C2)CC1	REAL300004393469	0	59	0.0	-83.76	429.10	12.33	-71.43
CC1CC[NH+](CC2=CC=C(CNC(=O)CN3CCCC(C(=O)[O-])C3)C=C2)CC1	REAL300004393470	1	61	0.0	-75.34	454.91	9.62	-65.72
CC1CC[NH+](CC2=CC=C(CNC(=O)[C@@H]3C[C@H]3C(=O)[O-])C=C2)CC1	REAL300004393471	0	50	0.0	-75.06	391.79	10.05	-65.01
CC1CC[NH+](CC2=CC=C(CNC(=O)C3CC4(CC4C(=O)[O-])C3)C=C2)CC1	REAL300004393472	0	57	0.0	-78.39	436.85	11.90	-66.49
CC1CC[NH+](CC2=CC=C(CNC(=O)[C@H]3C[C@@H](C(=O)[O-])C3)C=C2)CC1	REAL300004393473	0	53	0.0	-80.66	407.88	10.57	-70.09
CC(C)[C@@]1(C(=O)[O-])C[C@@H]1C(=O)NCC1=CC=C(C[NH+]2CCC(C)CC2)C=C1	REAL300004393474	0	59	0.0	-85.22	448.97	12.62	-72.60
CC1=CC=C(C(=O)[O-])C=C1C(=O)NCC1=CC=C(C[NH+]2CCC(C)CC2)C=C1	REAL300004393475	0	56	0.0	-66.71	431.83	12.24	-54.47
CC1CC[NH+](CC2=CC=C(CNC(=O)C3CC(C)(C(=O)[O-])C3)C=C2)CC1	REAL300004393476	0	56	0.0	-70.67	424.95	10.98	-59.69
CC1CC[NH+](CC2=CC=C(CNC(=O)C3=C(C(=O)[O-])SC=C3)C=C2)CC1	REAL300004393477	0	50	0.0	-89.20	403.56	11.51	-77.69
CC1CC[NH+](CC2=CC=C(CNC(=O)C3=CC(C(=O)[O-])=NN3)C=C2)CC1	REAL300004393478	0	50	0.0	-80.46	399.65	7.99	-72.47
CC1=C(C(=O)[O-])C=NC=C1C(=O)NCC1=CC=C(C[NH+]2CCC(C)CC2)C=C1	REAL300004393479	0	55	0.0	-76.26	421.38	10.34	-65.92
CCCC(C(=O)[O-])C(=O)NCC1=CC=C(C[NH+]2CCC(C)CC2)C=C1	REAL300004393480	0	55	0.0	-64.82	415.76	10.97	-53.85
CC1=CC(C(=O)[O-])=CC=C1C(=O)NCC1=CC=C(C[NH+]2CCC(C)CC2)C=C1	REAL300004393481	0	56	0.0	-75.76	431.76	12.25	-63.51
CC1CC[NH+](CC2=CC=C(CNC(=O)C3CC4(CC(C(=O)[O-])C4)C3)C=C2)CC1	REAL300004393482	0	60	0.0	-79.09	456.38	12.38	-66.71
COC1=CC(C(=O)[O-])=NC(C(=O)NCC2=CC=C(C[NH+]3CCC(C)CC3)C=C2)=C1	REAL300004393483	0	56	0.0	-64.50	443.63	9.17	-55.33
CC1CC[NH+](CC2=CC=C(CNC(=O)C3=CC=C(C(=O)[O-])N3C)C=C2)CC1	REAL300004393484	0	54	0.0	-76.99	418.39	10.78	-66.21
CC1CC[NH+](CC2=CC=C(CNC(=O)C3(C(=O)[O-])CC=CC3)C=C2)CC1	REAL300004393485	0	54	0.0	-67.74	412.24	11.10	-56.64
CC1CC[NH+](CC2=CC=C(CNC(=O)C3=CC=C(CCC(=O)[O-])C=C3)C=C2)CC1	REAL300004393486	0	59	0.0	-75.72	459.31	13.15	-62.57
CC1=NNC(C(=O)NCC2=CC=C(C[NH+]3CCC(C)CC3)C=C2)=C1C(=O)[O-]	REAL300004393487	0	53	0.0	-82.98	411.28	9.38	-73.60
CC1CC[NH+](CC2=CC=C(CNC(=O)CC3(CC(=O)[O-])CC3)C=C2)CC1	REAL300004393488	0	56	0.0	-74.12	427.33	11.31	-62.81
CC1CC[NH+](CC2=CC=C(CNC(=O)C3=CSC(C(=O)[O-])=N3)C=C2)CC1	REAL300004393489	0	49	0.0	-64.25	405.45	8.71	-55.54
COC(C(=O)[O-])C(=O)NCC1=CC=C(C[NH+]2CCC(C)CC2)C=C1	REAL300004393490	0	50	0.0	-69.22	391.82	9.28	-59.94
CC1CC[NH+](CC2=CC=C(CNC(=O)[C@@]3(C)C[C@H]3C(=O)[O-])C=C2)CC1	REAL300004393491	0	53	0.0	-71.51	411.68	10.61	-60.90
CC1=C(C(=O)NCC2=CC=C(C[NH+]3CCC(C)CC3)C=C2)C=C(C(=O)[O-])S1	REAL300004393492	0	53	0.0	-67.49	426.17	11.42	-56.07
CC1=C(C(=O)[O-])C=CC(F)=C1C(=O)NCC1=CC=C(C[NH+]2CCC(C)CC2)C=C1	REAL300004393493	0	56	0.0	-71.17	443.56	11.97	-59.20
CC1CC[NH+](CC2=CC=C(CNC(=O)CCC3=CC=CN=C3C(=O)[O-])C=C2)CC1	REAL300004393494	0	58	0.0	-82.40	449.34	11.03	-71.37
CC1CC[NH+](CC2=CC=C(CNC(=O)C34CC(C(=O)[O-])(C3)CO4)C=C2)CC1	REAL300004393495	0	55	0.0	-71.56	425.64	9.17	-62.39
CC(C(=O)[O-])C(=O)NCC1=CC=C(C[NH+]2CCC(C)CC2)C=C1	REAL300004393496	0	49	0.0	-81.16	376.87	10.26	-70.90
CC1CC[NH+](CC2=CC=C(CNC(=O)/C=C/C3=CC=C(C(=O)[O-])C=C3)C=C2)CC1	REAL300004393497	0	57	0.0	-80.11	450.30	12.76	-67.35
CC1CC1(C(=O)[O-])C(=O)NCC1=CC=C(C[NH+]2CCC(C)CC2)C=C1	REAL300004393498	0	53	0.0	-62.83	402.26	10.85	-51.98
CC1CC[NH+](CC2=CC=C(CNC(=O)C3(C(=O)[O-])CC4(CCC4)C3)C=C2)CC1	REAL300004393499	0	60	0.0	-65.38	446.91	12.27	-53.11
CC1CC[NH+](CC2=CC=C(CNC(=O)C3=C(C(=O)[O-])C=NN3C)C=C2)CC1	REAL300004393500	0	53	0.0	-79.10	421.75	8.99	-70.11
CC1CC[NH+](CC2=CC=C(CNC(=O)C3=CC4=C(N3)C(C(=O)[O-])=CO4)C=C2)CC1	REAL300004393501	0	54	0.0	-68.98	432.26	9.72	-59.26
CC1=C(C(=O)[O-])C=CC=C1C(=O)NCC1=CC=C(C[NH+]2CCC(C)CC2)C=C1	REAL300004393502	0	56	0.0	-83.89	425.89	12.13	-71.76
CC1CC[NH+](CC2=CC=C(CNC(=O)C=CC3=CC=C(C(=O)[O-])N=C3)C=C2)CC1	REAL300004393503	0	56	0.0	-81.49	446.07	10.98	-70.51
C=C1CCC1(C(=O)[O-])C(=O)NCC1=CC=C(C[NH+]2CCC(C)CC2)C=C1	REAL300004393504	0	54	0.0	-66.45	415.92	11.04	-55.41
CC1CC[NH+](CC2=CC=C(CNC(=O)C3=CC(C(=O)[O-])=CS3)C=C2)CC1	REAL300004393505	0	50	0.0	-82.31	409.00	10.58	-71.73
CC1CC[NH+](CC2=CC=C(CNC(=O)[C@@H]3[C@H]4CC[C@H](O4)[C@@H]3C(=O)[O-])C=C2)CC1	REAL300004393506	0	58	0.0	-82.54	436.05	9.82	-72.72
CC(C)[C@]1(C(=O)NCC2=CC=C(C[NH+]3CCC(C)CC3)C=C2)C[C@H]1C(=O)[O-]	REAL300004393507	0	59	0.0	-72.06	444.84	11.63	-60.43
CC1=CC(C(=O)[O-])=CC=C1CC(=O)NCC1=CC=C(C[NH+]2CCC(C)CC2)C=C1	REAL300004393508	0	59	0.0	-89.35	457.12	12.72	-76.63
CC1CC[NH+](CC2=CC=C(CNC(=O)CC3=CC(C(=O)[O-])=CS3)C=C2)CC1	REAL300004393509	0	53	0.0	-86.00	431.96	11.39	-74.61
CC1CC[NH+](CC2=CC=C(CNC(=O)CC3=CC=C(C(=O)[O-])C(F)=C3)C=C2)CC1	REAL300004393510	0	56	0.0	-90.83	444.99	12.28	-78.55
CC1CC[NH+](CC2=CC=C(CNC(=O)[C@H]3[C@@H](C(=O)[O-])C3(C)C)C=C2)CC1	REAL300004393511	0	56	0.0	-79.32	422.37	11.11	-68.21
CC1CC[NH+](CC2=CC=C(CNC(=O)C34CCC(C(=O)[O-])(CC3)CC4)C=C2)CC1	REAL300004393512	0	63	0.0	-77.23	459.30	12.47	-64.76
CC1CCCC[N@@H+]1CC1=CC=C(CNC(=O)C2=CC=C(C(=O)[O-])C=C2)C=C1	REAL300004393513	0	53	0.0	-73.09	411.55	11.44	-61.65
CC1CCCC[N@H+]1CC1=CC=C(CNC(=O)C2=CC=C(C(=O)[O-])C=C2)C=C1	REAL300004393513	1	53	0.0	-73.00	411.56	11.44	-61.56
CC1CCCC[N@@H+]1CC1=CC=C(CNC(=O)C2=CC=CC(OCC(=O)[O-])=C2)C=C1	REAL300004393514	0	57	0.0	-81.05	442.70	11.71	-69.34
CC1CCCC[N@H+]1CC1=CC=C(CNC(=O)C2=CC=CC(OCC(=O)[O-])=C2)C=C1	REAL300004393514	1	57	0.0	-81.07	442.65	11.71	-69.36
CC1CCCC[N@@H+]1CC1=CC=C(CNC(=O)C2=CC=CC(C(=O)[O-])=C2)C=C1	REAL300004393515	0	53	0.0	-84.11	411.62	11.44	-72.67
CC1CCCC[N@H+]1CC1=CC=C(CNC(=O)C2=CC=CC(C(=O)[O-])=C2)C=C1	REAL300004393515	1	53	0.0	-84.13	411.57	11.44	-72.69
CC1CCCC[N@@H+]1CC1=CC=C(CNC(=O)C2=CC=C(C(=O)[O-])S2)C=C1	REAL300004393516	0	50	0.0	-67.02	405.89	10.60	-56.42
CC1CCCC[N@H+]1CC1=CC=C(CNC(=O)C2=CC=C(C(=O)[O-])S2)C=C1	REAL300004393516	1	50	0.0	-67.03	405.85	10.60	-56.43
CC1CCCC[N@@H+]1CC1=CC=C(CNC(=O)C2=CC=CC(C(=O)[O-])=N2)C=C1	REAL300004393517	0	52	0.0	-64.19	402.94	9.40	-54.79
CC1CCCC[N@H+]1CC1=CC=C(CNC(=O)C2=CC=CC(C(=O)[O-])=N2)C=C1	REAL300004393517	1	52	0.0	-64.16	402.93	9.40	-54.76
CC1CCCC[N@@H+]1CC1=CC=C(CNC(=O)CCC2=CC=C(C(=O)[O-])C=C2)C=C1	REAL300004393518	0	59	0.0	-77.92	457.63	12.93	-64.99
CC1CCCC[N@H+]1CC1=CC=C(CNC(=O)CCC2=CC=C(C(=O)[O-])C=C2)C=C1	REAL300004393518	1	59	0.0	-77.62	457.63	12.93	-64.69
CC1CCCC[N@@H+]1CC1=CC=C(CNC(=O)C2=CC=NC(C(=O)[O-])=C2)C=C1	REAL300004393519	0	52	0.0	-85.48	407.70	9.68	-75.80
CC1CCCC[N@H+]1CC1=CC=C(CNC(=O)C2=CC=NC(C(=O)[O-])=C2)C=C1	REAL300004393519	1	52	0.0	-85.47	407.65	9.68	-75.79
CC1CCCC[N@@H+]1CC1=CC=C(CNC(=O)C=CC2=CC=C(C(=O)[O-])C=C2)C=C1	REAL300004393520	0	57	0.0	-77.46	446.08	12.63	-64.83
CC1CCCC[N@H+]1CC1=CC=C(CNC(=O)C=CC2=CC=C(C(=O)[O-])C=C2)C=C1	REAL300004393520	1	57	0.0	-77.07	446.09	12.63	-64.44
CC1CCCC[N@@H+]1CC1=CC=C(CNC(=O)C2=CC=C(C(=O)[O-])O2)C=C1	REAL300004393521	0	50	0.0	-63.07	397.99	9.83	-53.24
CC1CCCC[N@H+]1CC1=CC=C(CNC(=O)C2=CC=C(C(=O)[O-])O2)C=C1	REAL300004393521	1	50	0.0	-63.08	398.00	9.83	-53.25
CC1CCCC[N@@H+]1CC1=CC=C(CNC(=O)CCC2=CC=CC=C2C(=O)[O-])C=C1	REAL300004393522	0	59	0.0	-74.12	448.71	12.66	-61.46
CC1CCCC[N@H+]1CC1=CC=C(CNC(=O)CCC2=CC=CC=C2C(=O)[O-])C=C1	REAL300004393522	1	59	0.0	-74.68	449.06	12.66	-62.02
CC1CCCC[N@@H+]1CC1=CC=C(CNC(=O)CC2=CC=CC(C(=O)[O-])=C2)C=C1	REAL300004393523	0	56	0.0	-85.00	436.23	12.11	-72.89
CC1CCCC[N@H+]1CC1=CC=C(CNC(=O)CC2=CC=CC(C(=O)[O-])=C2)C=C1	REAL300004393523	1	56	0.0	-84.08	436.24	12.11	-71.97
CC1CCCC[N@@H+]1CC1=CC=C(CNC(=O)C2(C(=O)[O-])CC2)C=C1	REAL300004393524	0	50	0.0	-61.19	377.46	9.67	-51.52
CC1CCCC[N@H+]1CC1=CC=C(CNC(=O)C2(C(=O)[O-])CC2)C=C1	REAL300004393524	1	50	0.0	-61.00	377.40	9.69	-51.31
CC1CCCC[N@@H+]1CC1=CC=C(CNC(=O)C2(C(=O)[O-])CC2)C=C1	REAL300004393525	0	50	0.0	-61.19	377.46	9.67	-51.52
CC1CCCC[N@H+]1CC1=CC=C(CNC(=O)C2(C(=O)[O-])CC2)C=C1	REAL300004393525	1	50	0.0	-61.00	377.40	9.69	-51.31
CC1CCCC[N@@H+]1CC1=CC=C(CNC(=O)C2CCCC(C(=O)[O-])C2)C=C1	REAL300004393526	0	59	0.0	-83.53	430.64	11.49	-72.04
CC1CCCC[N@H+]1CC1=CC=C(CNC(=O)C2CCCC(C(=O)[O-])C2)C=C1	REAL300004393526	1	59	0.0	-81.55	437.16	11.65	-69.90
CC1CCCC[N@@H+]1CC1=CC=C(CNC(=O)C2=CC=C(C(=O)[O-])N=C2)C=C1	REAL300004393527	0	52	0.0	-72.59	407.43	9.67	-62.92
CC1CCCC[N@H+]1CC1=CC=C(CNC(=O)C2=CC=C(C(=O)[O-])N=C2)C=C1	REAL300004393527	1	52	0.0	-72.63	407.43	9.67	-62.96
CC1CCCC[N@@H+]1CC1=CC=C(CNC(=O)C2=CC=C(C(=O)[O-])C=N2)C=C1	REAL300004393528	0	52	0.0	-64.88	409.02	9.70	-55.18
CC1CCCC[N@H+]1CC1=CC=C(CNC(=O)C2=CC=C(C(=O)[O-])C=N2)C=C1	REAL300004393528	1	52	0.0	-64.88	408.97	9.70	-55.18
CC1CCCC[N@@H+]1CC1=CC=C(CNC(=O)CC(C)(C)CC(=O)[O-])C=C1	REAL300004393529	0	58	0.0	-74.34	420.72	10.87	-63.47
CC1CCCC[N@H+]1CC1=CC=C(CNC(=O)CC(C)(C)CC(=O)[O-])C=C1	REAL300004393529	1	58	0.0	-73.79	420.72	10.87	-62.92
CC1CCCC[N@@H+]1CC1=CC=C(CNC(=O)C2=CC=C(C(=O)[O-])C=C2F)C=C1	REAL300004393530	0	53	0.0	-73.19	416.09	11.51	-61.68
CC1CCCC[N@H+]1CC1=CC=C(CNC(=O)C2=CC=C(C(=O)[O-])C=C2F)C=C1	REAL300004393530	1	53	0.0	-73.22	416.08	11.51	-61.71
CC1CCCC[N@@H+]1CC1=CC=C(CNC(=O)C2=CN=C(C(=O)[O-])C=N2)C=C1	REAL300004393531	0	51	0.0	-66.78	404.60	7.84	-58.94
CC1CCCC[N@H+]1CC1=CC=C(CNC(=O)C2=CN=C(C(=O)[O-])C=N2)C=C1	REAL300004393531	1	51	0.0	-66.80	404.54	7.84	-58.96
CC1CCCC[N@@H+]1CC1=CC=C(CNC(=O)[C@H]2CC[C@H](C(=O)[O-])CC2)C=C1	REAL300004393532	0	59	0.0	-73.10	429.65	11.35	-61.75
CC1CCCC[N@H+]1CC1=CC=C(CNC(=O)[C@H]2CC[C@H](C(=O)[O-])CC2)C=C1	REAL300004393532	1	59	0.0	-73.32	437.70	11.68	-61.64
CC1CCCC[N@@H+]1CC1=CC=C(CNC(=O)C2CCC(C(=O)[O-])CC2)C=C1	REAL300004393533	0	59	0.0	-73.55	437.69	11.68	-61.87
CC1CCCC[N@H+]1CC1=CC=C(CNC(=O)C2CCC(C(=O)[O-])CC2)C=C1	REAL300004393533	1	59	0.0	-73.29	437.68	11.68	-61.61
CC1CCCC[N@@H+]1CC1=CC=C(CNC(=O)CC2=CC=C(C(=O)[O-])C=C2)C=C1	REAL300004393534	0	56	0.0	-84.96	436.23	12.12	-72.84
CC1CCCC[N@H+]1CC1=CC=C(CNC(=O)CC2=CC=C(C(=O)[O-])C=C2)C=C1	REAL300004393534	1	56	0.0	-84.91	436.23	12.12	-72.79
CC1CCCC[N@@H+]1CC1=CC=C(CNC(=O)CN2C=C(C(=O)[O-])N=N2)C=C1	REAL300004393535	0	52	0.0	-88.05	413.41	8.09	-79.96
CC1CCCC[N@H+]1CC1=CC=C(CNC(=O)CN2C=C(C(=O)[O-])N=N2)C=C1	REAL300004393535	1	52	0.0	-86.84	413.41	8.09	-78.75
CC1=NC(C(=O)NCC2=CC=C(C[N@H+]3CCCCC3C)C=C2)=CC=C1C(=O)[O-]	REAL300004393536	0	55	0.0	-64.91	425.24	10.22	-54.69
CC1=NC(C(=O)NCC2=CC=C(C[N@@H+]3CCCCC3C)C=C2)=CC=C1C(=O)[O-]	REAL300004393536	1	55	0.0	-64.94	425.24	10.22	-54.72
CC1CCCC[N@@H+]1CC1=CC=C(CNC(=O)C2=CC=C(C(=O)[O-])C=C2)C=C1	REAL300004393537	0	53	0.0	-73.09	411.55	11.44	-61.65
CC1CCCC[N@H+]1CC1=CC=C(CNC(=O)C2=CC=C(C(=O)[O-])C=C2)C=C1	REAL300004393537	1	53	0.0	-73.00	411.56	11.44	-61.56
CC1CCCC[N@@H+]1CC1=CC=C(CNC(=O)[C@H]2CC[C@@H](C(=O)[O-])C2)C=C1	REAL300004393538	0	56	0.0	-80.32	412.05	10.68	-69.64
CC1CCCC[N@H+]1CC1=CC=C(CNC(=O)[C@H]2CC[C@@H](C(=O)[O-])C2)C=C1	REAL300004393538	1	56	0.0	-81.46	419.28	11.04	-70.42
CC1CCCC[N@@H+]1CC1=CC=C(CNC(=O)C2=CC=CC(CC(=O)[O-])=C2)C=C1	REAL300004393539	0	56	0.0	-78.51	433.80	12.20	-66.31
CC1CCCC[N@H+]1CC1=CC=C(CNC(=O)C2=CC=CC(CC(=O)[O-])=C2)C=C1	REAL300004393539	1	56	0.0	-78.63	433.75	12.20	-66.43
CC1CCCC[N@@H+]1CC1=CC=C(CNC(=O)C2=C(CC(=O)[O-])OC=C2)C=C1	REAL300004393540	0	53	0.0	-80.89	407.23	10.03	-70.86
CC1CCCC[N@H+]1CC1=CC=C(CNC(=O)C2=C(CC(=O)[O-])OC=C2)C=C1	REAL300004393540	1	53	0.0	-81.75	407.27	10.03	-71.72
CC1=COC(CC(=O)[O-])=C1C(=O)NCC1=CC=C(C[N@H+]2CCCCC2C)C=C1	REAL300004393541	0	56	0.0	-79.74	440.86	10.97	-68.77
CC1=COC(CC(=O)[O-])=C1C(=O)NCC1=CC=C(C[N@@H+]2CCCCC2C)C=C1	REAL300004393541	1	56	0.0	-79.36	440.86	10.97	-68.39
CC1CCCC[N@@H+]1CC1=CC=C(CNC(=O)C2=CC(C(=O)[O-])=CC=N2)C=C1	REAL300004393542	0	52	0.0	-73.87	409.16	9.72	-64.15
CC1CCCC[N@H+]1CC1=CC=C(CNC(=O)C2=CC(C(=O)[O-])=CC=N2)C=C1	REAL300004393542	1	52	0.0	-73.86	409.16	9.72	-64.14
CC1CCCC[N@@H+]1CC1=CC=C(CNC(=O)C23CC(C(=O)[O-])(C2)C3)C=C1	REAL300004393543	0	54	0.0	-72.24	408.25	10.70	-61.54
CC1CCCC[N@H+]1CC1=CC=C(CNC(=O)C23CC(C(=O)[O-])(C2)C3)C=C1	REAL300004393543	1	54	0.0	-72.28	408.21	10.71	-61.57
CC1CCCC[N@@H+]1CC1=CC=C(CNC(=O)C2(C(=O)[O-])CCC2)C=C1	REAL300004393544	0	53	0.0	-63.06	393.06	10.03	-53.03
CC1CCCC[N@H+]1CC1=CC=C(CNC(=O)C2(C(=O)[O-])CCC2)C=C1	REAL300004393544	1	53	0.0	-62.31	391.24	10.22	-52.09
CC1CCCC[N@@H+]1CC1=CC=C(CNC(=O)C(C)(C)C(=O)[O-])C=C1	REAL300004393545	0	52	0.0	-79.80	391.32	10.70	-69.10
CC1CCCC[N@H+]1CC1=CC=C(CNC(=O)C(C)(C)C(=O)[O-])C=C1	REAL300004393545	1	52	0.0	-79.85	391.32	10.70	-69.15
CC1CCCC[N@@H+]1CC1=CC=C(CNC(=O)CC2CCC(C(=O)[O-])CC2)C=C1	REAL300004393546	0	62	0.0	-70.51	448.02	12.11	-58.40
CC1CCCC[N@H+]1CC1=CC=C(CNC(=O)CC2CCC(C(=O)[O-])CC2)C=C1	REAL300004393546	1	62	0.0	-70.67	448.02	12.11	-58.56
CC1CCCC[N@@H+]1CC1=CC=C(CNC(=O)C23CCC(C(=O)[O-])(CC2)C3)C=C1	REAL300004393547	0	60	0.0	-82.58	445.69	11.80	-70.78
CC1CCCC[N@H+]1CC1=CC=C(CNC(=O)C23CCC(C(=O)[O-])(CC2)C3)C=C1	REAL300004393547	1	60	0.0	-81.32	445.42	11.82	-69.50
CC1CCCC[N@@H+]1CC1=CC=C(CNC(=O)C23CCC(C(=O)[O-])(CC2)CC3)C=C1	REAL300004393548	0	63	0.0	-74.15	455.12	12.33	-61.82
CC1CCCC[N@H+]1CC1=CC=C(CNC(=O)C23CCC(C(=O)[O-])(CC2)CC3)C=C1	REAL300004393548	1	63	0.0	-74.40	455.13	12.33	-62.07
CC1CCCC[N@@H+]1CC1=CC=C(CNC(=O)CC(C)(C)CC(=O)[O-])C=C1	REAL300004393549	0	58	0.0	-74.34	420.72	10.87	-63.47
CC1CCCC[N@H+]1CC1=CC=C(CNC(=O)CC(C)(C)CC(=O)[O-])C=C1	REAL300004393549	1	58	0.0	-73.79	420.72	10.87	-62.92
CC1CCCC[N@@H+]1CC1=CC=C(CNC(=O)CCCC(=O)[O-])C=C1	REAL300004393550	0	52	0.0	-78.32	398.36	10.05	-68.27
CC1CCCC[N@H+]1CC1=CC=C(CNC(=O)CCCC(=O)[O-])C=C1	REAL300004393550	1	52	0.0	-77.64	398.37	10.05	-67.59
CC(CC(=O)[O-])CC(=O)NCC1=CC=C(C[N@@H+]2CCCCC2C)C=C1	REAL300004393551	0	55	0.0	-76.24	410.97	10.49	-65.75
CC(CC(=O)[O-])CC(=O)NCC1=CC=C(C[N@H+]2CCCCC2C)C=C1	REAL300004393551	1	55	0.0	-76.26	410.97	10.49	-65.77
CC1CCCC[N@@H+]1CC1=CC=C(CNC(=O)C2=NOC(C(=O)[O-])=C2)C=C1	REAL300004393552	0	49	0.0	-63.50	392.43	9.00	-54.50
CC1CCCC[N@H+]1CC1=CC=C(CNC(=O)C2=NOC(C(=O)[O-])=C2)C=C1	REAL300004393552	1	49	0.0	-63.54	392.43	9.00	-54.54
CC1CCCC[N@@H+]1CC1=CC=C(CNC(=O)C2(C(=O)[O-])CCCC2)C=C1	REAL300004393553	0	56	0.0	-65.15	408.99	10.79	-54.36
CC1CCCC[N@H+]1CC1=CC=C(CNC(=O)C2(C(=O)[O-])CCCC2)C=C1	REAL300004393553	1	56	0.0	-65.31	408.95	10.81	-54.50
CC1=C(C(=O)NCC2=CC=C(C[N@H+]3CCCCC3C)C=C2)C=C(C(=O)[O-])O1	REAL300004393554	0	53	0.0	-67.63	407.90	10.27	-57.36
CC1=C(C(=O)NCC2=CC=C(C[N@@H+]3CCCCC3C)C=C2)C=C(C(=O)[O-])O1	REAL300004393554	1	53	0.0	-67.62	407.94	10.28	-57.34
CC1=C(C(=O)[O-])OC(C(=O)NCC2=CC=C(C[N@H+]3CCCCC3C)C=C2)=C1	REAL300004393555	0	53	0.0	-63.58	415.97	10.41	-53.17
CC1=C(C(=O)[O-])OC(C(=O)NCC2=CC=C(C[N@@H+]3CCCCC3C)C=C2)=C1	REAL300004393555	1	53	0.0	-63.52	415.92	10.41	-53.11
CC1CCCC[N@@H+]1CC1=CC=C(CNC(=O)CN2C=C(C(=O)[O-])C=N2)C=C1	REAL300004393556	0	53	0.0	-84.23	418.28	9.59	-74.64
CC1CCCC[N@H+]1CC1=CC=C(CNC(=O)CN2C=C(C(=O)[O-])C=N2)C=C1	REAL300004393556	1	53	0.0	-83.18	418.28	9.59	-73.59
CC1CCCC[N@@H+]1CC1=CC=C(CNC(=O)C2=CC=C(C=CC(=O)[O-])O2)C=C1	REAL300004393557	0	54	0.0	-65.34	431.17	11.02	-54.32
CC1CCCC[N@H+]1CC1=CC=C(CNC(=O)C2=CC=C(C=CC(=O)[O-])O2)C=C1	REAL300004393557	1	54	0.0	-65.37	431.12	11.02	-54.35
CC1CCCC[N@@H+]1CC1=CC=C(CNC(=O)C2(C(=O)[O-])CC3(CCC3)C2)C=C1	REAL300004393558	0	60	0.0	-61.83	442.70	12.14	-49.69
CC1CCCC[N@H+]1CC1=CC=C(CNC(=O)C2(C(=O)[O-])CC3(CCC3)C2)C=C1	REAL300004393558	1	60	0.0	-62.40	445.08	12.21	-50.19
CC1CCCC[N@@H+]1CC1=CC=C(CNC(=O)C2=CC=C(OCC(=O)[O-])C=C2)C=C1	REAL300004393559	0	57	0.0	-73.33	442.56	11.73	-61.60
CC1CCCC[N@H+]1CC1=CC=C(CNC(=O)C2=CC=C(OCC(=O)[O-])C=C2)C=C1	REAL300004393559	1	57	0.0	-72.90	442.57	11.72	-61.18
CC1CCCC[N@@H+]1CC1=CC=C(CNC(=O)CCSCC(=O)[O-])C=C1	REAL300004393560	0	53	0.0	-72.00	421.39	10.63	-61.37
CC1CCCC[N@H+]1CC1=CC=C(CNC(=O)CCSCC(=O)[O-])C=C1	REAL300004393560	1	53	0.0	-71.71	421.40	10.63	-61.08
CC1CCCC[N@@H+]1CC1=CC=C(CNC(=O)C2=CC=C(C(=O)[O-])C=N2)C=C1	REAL300004393561	0	52	0.0	-64.88	409.02	9.70	-55.18
CC1CCCC[N@H+]1CC1=CC=C(CNC(=O)C2=CC=C(C(=O)[O-])C=N2)C=C1	REAL300004393561	1	52	0.0	-64.88	408.97	9.70	-55.18
CC1CCCC[N@@H+]1CC1=CC=C(CNC(=O)COCC(=O)[O-])C=C1	REAL300004393562	0	50	0.0	-80.73	390.49	9.30	-71.43
CC1CCCC[N@H+]1CC1=CC=C(CNC(=O)COCC(=O)[O-])C=C1	REAL300004393562	1	50	0.0	-80.07	390.50	9.30	-70.77
CC1CCCC[N@@H+]1CC1=CC=C(CNC(=O)C2=CC(C(=O)[O-])=NN2C)C=C1	REAL300004393563	0	53	0.0	-71.19	414.01	9.09	-62.10
CC1CCCC[N@H+]1CC1=CC=C(CNC(=O)C2=CC(C(=O)[O-])=NN2C)C=C1	REAL300004393563	1	53	0.0	-71.22	414.01	9.09	-62.13
C[C@@H]1C[C@H](C(=O)NCC2=CC=C(C[N@@H+]3CCCCC3C)C=C2)O[C@H]1C(=O)[O-]	REAL300004393564	0	57	0.0	-80.91	433.78	10.96	-69.95
C[C@@H]1C[C@H](C(=O)NCC2=CC=C(C[N@H+]3CCCCC3C)C=C2)O[C@H]1C(=O)[O-]	REAL300004393564	1	57	0.0	-81.48	427.13	10.65	-70.83
CC1CCCC[N@@H+]1CC1=CC=C(CNC(=O)C(C)(C)CCC(=O)[O-])C=C1	REAL300004393565	0	58	0.0	-80.37	429.53	10.99	-69.38
CC1CCCC[N@H+]1CC1=CC=C(CNC(=O)C(C)(C)CCC(=O)[O-])C=C1	REAL300004393565	1	58	0.0	-79.34	429.53	10.99	-68.35
CC1CCCC[N@@H+]1CC1=CC=C(CNC(=O)C2=CC=C(CC(=O)[O-])C=C2)C=C1	REAL300004393566	0	56	0.0	-71.47	433.74	12.21	-59.26
CC1CCCC[N@H+]1CC1=CC=C(CNC(=O)C2=CC=C(CC(=O)[O-])C=C2)C=C1	REAL300004393566	1	56	0.0	-71.20	433.75	12.21	-58.99
CC1CCCC[N@@H+]1CC1=CC=C(CNC(=O)C2=CC=C(C=CC(=O)[O-])C=C2)C=C1	REAL300004393567	0	57	0.0	-74.53	443.64	12.72	-61.81
CC1CCCC[N@H+]1CC1=CC=C(CNC(=O)C2=CC=C(C=CC(=O)[O-])C=C2)C=C1	REAL300004393567	1	57	0.0	-74.12	443.64	12.73	-61.39
CC1CCCC[N@@H+]1CC1=CC=C(CNC(=O)C=CC2=CC(C(=O)[O-])=CO2)C=C1	REAL300004393568	0	54	0.0	-74.86	430.63	10.87	-63.99
CC1CCCC[N@H+]1CC1=CC=C(CNC(=O)C=CC2=CC(C(=O)[O-])=CO2)C=C1	REAL300004393568	1	54	0.0	-74.37	430.64	10.87	-63.50
CC1CCCC[N@@H+]1CC1=CC=C(CNC(=O)C2=CC=CC=C2CCC(=O)[O-])C=C1	REAL300004393569	0	59	0.0	-84.50	439.77	12.66	-71.84
CC1CCCC[N@H+]1CC1=CC=C(CNC(=O)C2=CC=CC=C2CCC(=O)[O-])C=C1	REAL300004393569	1	59	0.0	-84.42	440.17	12.66	-71.76
CC1CCCC[N@@H+]1CC1=CC=C(CNC(=O)C=CC2=CC=C(C(=O)[O-])O2)C=C1	REAL300004393570	0	54	0.0	-69.52	432.17	11.24	-58.28
CC1CCCC[N@H+]1CC1=CC=C(CNC(=O)C=CC2=CC=C(C(=O)[O-])O2)C=C1	REAL300004393570	1	54	0.0	-70.25	432.17	11.25	-59.00
CC1CCCC[N@@H+]1CC1=CC=C(CNC(=O)[C@H]2CC[C@@H](C(=O)[O-])C2)C=C1	REAL300004393571	0	56	0.0	-80.32	412.05	10.68	-69.64
CC1CCCC[N@H+]1CC1=CC=C(CNC(=O)[C@H]2CC[C@@H](C(=O)[O-])C2)C=C1	REAL300004393571	1	56	0.0	-81.46	419.28	11.04	-70.42
CC1=CC=C(C(=O)NCC2=CC=C(C[N@H+]3CCCCC3C)C=C2)C=C1C(=O)[O-]	REAL300004393572	0	56	0.0	-83.69	427.60	11.97	-71.72
CC1=CC=C(C(=O)NCC2=CC=C(C[N@@H+]3CCCCC3C)C=C2)C=C1C(=O)[O-]	REAL300004393572	1	56	0.0	-83.74	427.53	11.97	-71.77
CC1CCCC[N@@H+]1CC1=CC=C(CNC(=O)C2=CN=CC(C(=O)[O-])=C2)C=C1	REAL300004393573	0	52	0.0	-75.48	406.78	9.65	-65.83
CC1CCCC[N@H+]1CC1=CC=C(CNC(=O)C2=CN=CC(C(=O)[O-])=C2)C=C1	REAL300004393573	1	52	0.0	-75.45	406.72	9.65	-65.80
CC1=NC=C(C(=O)[O-])C=C1C(=O)NCC1=CC=C(C[N@H+]2CCCCC2C)C=C1	REAL300004393574	0	55	0.0	-61.70	416.28	9.99	-51.71
CC1=NC=C(C(=O)[O-])C=C1C(=O)NCC1=CC=C(C[N@@H+]2CCCCC2C)C=C1	REAL300004393574	1	55	0.0	-61.74	416.28	9.99	-51.75
CC1CCCC[N@@H+]1CC1=CC=C(CNC(=O)CN2C=CC(C(=O)[O-])=N2)C=C1	REAL300004393575	0	53	0.0	-96.39	417.66	9.61	-86.78
CC1CCCC[N@H+]1CC1=CC=C(CNC(=O)CN2C=CC(C(=O)[O-])=N2)C=C1	REAL300004393575	1	53	0.0	-94.97	417.67	9.61	-85.36
CC1CCCC[N@@H+]1CC1=CC=C(CNC(=O)CCCN2C=CC(C(=O)[O-])=N2)C=C1	REAL300004393576	0	59	0.0	-95.82	461.24	10.98	-84.84
CC1CCCC[N@H+]1CC1=CC=C(CNC(=O)CCCN2C=CC(C(=O)[O-])=N2)C=C1	REAL300004393576	1	59	0.0	-94.55	461.25	10.98	-83.57
CC1CCCC[N@@H+]1CC1=CC=C(CNC(=O)[C@H]2CC[C@H]2C(=O)[O-])C=C1	REAL300004393577	0	53	0.0	-73.10	392.17	9.99	-63.11
CC1CCCC[N@H+]1CC1=CC=C(CNC(=O)[C@H]2CC[C@H]2C(=O)[O-])C=C1	REAL300004393577	1	53	0.0	-72.12	400.13	10.30	-61.82
CC1CCCC[N@@H+]1CC1=CC=C(CNC(=O)[C@H]2CC[C@@H](CCC(=O)[O-])O2)C=C1	REAL300004393578	0	60	0.0	-83.68	448.59	11.08	-72.60
CC1CCCC[N@H+]1CC1=CC=C(CNC(=O)[C@H]2CC[C@@H](CCC(=O)[O-])O2)C=C1	REAL300004393578	1	60	0.0	-83.14	455.39	11.39	-71.75
CC1CCCC[N@@H+]1CC1=CC=C(CNC(=O)CC[C@@H]2C[C@H](C(=O)[O-])CO2)C=C1	REAL300004393579	0	60	0.0	-74.26	453.78	10.26	-64.00
CC1CCCC[N@H+]1CC1=CC=C(CNC(=O)CC[C@@H]2C[C@H](C(=O)[O-])CO2)C=C1	REAL300004393579	1	60	0.0	-74.81	446.99	9.94	-64.87
CC1CCCC[N@@H+]1CC1=CC=C(CNC(=O)[C@H]2CC[C@H]2C(=O)[O-])C=C1	REAL300004393580	0	53	0.0	-73.10	392.17	9.99	-63.11
CC1CCCC[N@H+]1CC1=CC=C(CNC(=O)[C@H]2CC[C@H]2C(=O)[O-])C=C1	REAL300004393580	1	53	0.0	-72.12	400.13	10.30	-61.82
CC1CCCC[N@@H+]1CC1=CC=C(CNC(=O)[C@H]2C[C@H]2C(=O)[O-])C=C1	REAL300004393581	0	50	0.0	-82.57	378.82	9.62	-72.95
CC1CCCC[N@H+]1CC1=CC=C(CNC(=O)[C@H]2C[C@H]2C(=O)[O-])C=C1	REAL300004393581	1	50	0.0	-72.54	379.61	9.56	-62.98
CC1=C(C(=O)NCC2=CC=C(C[N@H+]3CCCCC3C)C=C2)OC(C(=O)[O-])=C1	REAL300004393582	0	53	0.0	-61.72	415.77	10.51	-51.21
CC1=C(C(=O)NCC2=CC=C(C[N@@H+]3CCCCC3C)C=C2)OC(C(=O)[O-])=C1	REAL300004393582	1	53	0.0	-63.40	415.79	10.51	-52.89
CC1CCCC[N@@H+]1CC1=CC=C(CNC(=O)[C@@H]2C3C=CC(CC3)[C@@H]2C(=O)[O-])C=C1	REAL300004393583	0	61	0.0	-68.60	434.87	12.42	-56.18
CC1CCCC[N@H+]1CC1=CC=C(CNC(=O)[C@@H]2C3C=CC(CC3)[C@@H]2C(=O)[O-])C=C1	REAL300004393583	1	61	0.0	-73.13	443.11	12.52	-60.61
CCC(C(=O)[O-])C(=O)NCC1=CC=C(C[N@@H+]2CCCCC2C)C=C1	REAL300004393584	0	52	0.0	-61.51	390.02	10.07	-51.44
CCC(C(=O)[O-])C(=O)NCC1=CC=C(C[N@H+]2CCCCC2C)C=C1	REAL300004393584	1	52	0.0	-63.80	396.35	9.88	-53.92
CC(C)C(C(=O)[O-])C(=O)NCC1=CC=C(C[N@@H+]2CCCCC2C)C=C1	REAL300004393585	0	55	0.0	-69.09	406.94	10.19	-58.90
CC(C)C(C(=O)[O-])C(=O)NCC1=CC=C(C[N@H+]2CCCCC2C)C=C1	REAL300004393585	1	55	0.0	-64.20	412.42	10.45	-53.75
CC1CCCC[N@@H+]1CC1=CC=C(CNC(=O)[C@H]2CCCC[C@H]2C(=O)[O-])C=C1	REAL300004393586	0	59	0.0	-82.02	427.58	11.97	-70.05
CC1CCCC[N@H+]1CC1=CC=C(CNC(=O)[C@H]2CCCC[C@H]2C(=O)[O-])C=C1	REAL300004393586	1	59	0.0	-80.13	424.94	12.21	-67.92
CC1CCCC[N@@H+]1CC1=CC=C(CNC(=O)CN2CCCC(C(=O)[O-])C2)C=C1	REAL300004393587	1	61	0.0	-72.78	451.42	9.51	-63.27
CC1CCCC[N@H+]1CC1=CC=C(CNC(=O)CN2CCCC(C(=O)[O-])C2)C=C1	REAL300004393587	1	61	0.0	-72.57	451.45	9.51	-63.06
CC1CCCC[N@@H+]1CC1=CC=C(CNC(=O)[C@@H]2C[C@H]2C(=O)[O-])C=C1	REAL300004393588	0	50	0.0	-72.48	381.23	9.66	-62.82
CC1CCCC[N@H+]1CC1=CC=C(CNC(=O)[C@@H]2C[C@H]2C(=O)[O-])C=C1	REAL300004393588	1	50	0.0	-72.42	381.22	9.66	-62.76
CC1CCCC[N@@H+]1CC1=CC=C(CNC(=O)C2CC3(CC3C(=O)[O-])C2)C=C1	REAL300004393589	0	57	0.0	-80.30	433.92	11.78	-68.52
CC1CCCC[N@H+]1CC1=CC=C(CNC(=O)C2CC3(CC3C(=O)[O-])C2)C=C1	REAL300004393589	1	57	0.0	-73.41	434.36	11.80	-61.61
CC1CCCC[N@@H+]1CC1=CC=C(CNC(=O)[C@H]2C[C@@H](C(=O)[O-])C2)C=C1	REAL300004393590	0	53	0.0	-77.58	403.69	10.43	-67.15
CC1CCCC[N@H+]1CC1=CC=C(CNC(=O)[C@H]2C[C@@H](C(=O)[O-])C2)C=C1	REAL300004393590	1	53	0.0	-78.53	396.57	10.12	-68.41
CC(C)[C@@]1(C(=O)[O-])C[C@@H]1C(=O)NCC1=CC=C(C[N@@H+]2CCCCC2C)C=C1	REAL300004393591	0	59	0.0	-81.22	444.81	12.49	-68.73
CC(C)[C@@]1(C(=O)[O-])C[C@@H]1C(=O)NCC1=CC=C(C[N@H+]2CCCCC2C)C=C1	REAL300004393591	1	59	0.0	-74.46	435.62	11.23	-63.23
CC1=CC=C(C(=O)[O-])C=C1C(=O)NCC1=CC=C(C[N@H+]2CCCCC2C)C=C1	REAL300004393592	0	56	0.0	-63.76	427.58	12.11	-51.65
CC1=CC=C(C(=O)[O-])C=C1C(=O)NCC1=CC=C(C[N@@H+]2CCCCC2C)C=C1	REAL300004393592	1	56	0.0	-63.79	427.57	12.11	-51.68
CC1CCCC[N@@H+]1CC1=CC=C(CNC(=O)C2CC(C)(C(=O)[O-])C2)C=C1	REAL300004393593	0	56	0.0	-79.98	422.98	10.89	-69.09
CC1CCCC[N@H+]1CC1=CC=C(CNC(=O)C2CC(C)(C(=O)[O-])C2)C=C1	REAL300004393593	1	56	0.0	-79.18	422.98	10.89	-68.29
CC1CCCC[N@@H+]1CC1=CC=C(CNC(=O)C2=C(C(=O)[O-])SC=C2)C=C1	REAL300004393594	0	50	0.0	-86.04	392.26	11.08	-74.96
CC1CCCC[N@H+]1CC1=CC=C(CNC(=O)C2=C(C(=O)[O-])SC=C2)C=C1	REAL300004393594	1	50	0.0	-86.27	392.61	11.07	-75.20
CC1CCCC[N@@H+]1CC1=CC=C(CNC(=O)C2=CC(C(=O)[O-])=NN2)C=C1	REAL300004393595	0	50	0.0	-77.86	388.68	7.54	-70.32
CC1CCCC[N@H+]1CC1=CC=C(CNC(=O)C2=CC(C(=O)[O-])=NN2)C=C1	REAL300004393595	1	50	0.0	-77.85	388.68	7.54	-70.31
CC1=C(C(=O)[O-])C=NC=C1C(=O)NCC1=CC=C(C[N@H+]2CCCCC2C)C=C1	REAL300004393596	0	55	0.0	-73.03	417.20	10.20	-62.83
CC1=C(C(=O)[O-])C=NC=C1C(=O)NCC1=CC=C(C[N@@H+]2CCCCC2C)C=C1	REAL300004393596	1	55	0.0	-73.10	417.20	10.20	-62.90
CCCC(C(=O)[O-])C(=O)NCC1=CC=C(C[N@@H+]2CCCCC2C)C=C1	REAL300004393597	0	55	0.0	-61.64	411.54	10.83	-50.81
CCCC(C(=O)[O-])C(=O)NCC1=CC=C(C[N@H+]2CCCCC2C)C=C1	REAL300004393597	1	55	0.0	-61.92	412.69	10.73	-51.19
CC1=CC(C(=O)[O-])=CC=C1C(=O)NCC1=CC=C(C[N@H+]2CCCCC2C)C=C1	REAL300004393598	0	56	0.0	-72.71	427.60	12.12	-60.59
CC1=CC(C(=O)[O-])=CC=C1C(=O)NCC1=CC=C(C[N@@H+]2CCCCC2C)C=C1	REAL300004393598	1	56	0.0	-72.72	427.58	12.12	-60.60
CC1CCCC[N@@H+]1CC1=CC=C(CNC(=O)C2CC3(CC(C(=O)[O-])C3)C2)C=C1	REAL300004393599	0	60	0.0	-75.01	445.45	11.98	-63.03
CC1CCCC[N@H+]1CC1=CC=C(CNC(=O)C2CC3(CC(C(=O)[O-])C3)C2)C=C1	REAL300004393599	1	60	0.0	-75.04	445.45	11.98	-63.06
COC1=CC(C(=O)[O-])=NC(C(=O)NCC2=CC=C(C[N@@H+]3CCCCC3C)C=C2)=C1	REAL300004393600	0	56	0.0	-62.07	432.66	8.72	-53.35
COC1=CC(C(=O)[O-])=NC(C(=O)NCC2=CC=C(C[N@H+]3CCCCC3C)C=C2)=C1	REAL300004393600	1	56	0.0	-62.11	432.67	8.72	-53.39
CC1CCCC[N@@H+]1CC1=CC=C(CNC(=O)C2=CC=C(C(=O)[O-])N2C)C=C1	REAL300004393601	0	54	0.0	-74.24	414.16	10.64	-63.60
CC1CCCC[N@H+]1CC1=CC=C(CNC(=O)C2=CC=C(C(=O)[O-])N2C)C=C1	REAL300004393601	1	54	0.0	-73.59	414.19	10.65	-62.94
CC1CCCC[N@@H+]1CC1=CC=C(CNC(=O)C2(C(=O)[O-])CC=CC2)C=C1	REAL300004393602	0	54	0.0	-65.80	401.56	10.66	-55.14
CC1CCCC[N@H+]1CC1=CC=C(CNC(=O)C2(C(=O)[O-])CC=CC2)C=C1	REAL300004393602	1	54	0.0	-65.57	401.60	10.67	-54.90
CC1CCCC[N@@H+]1CC1=CC=C(CNC(=O)C2=CC=C(CCC(=O)[O-])C=C2)C=C1	REAL300004393603	0	59	0.0	-73.02	455.14	13.02	-60.00
CC1CCCC[N@H+]1CC1=CC=C(CNC(=O)C2=CC=C(CCC(=O)[O-])C=C2)C=C1	REAL300004393603	1	59	0.0	-72.48	455.15	13.02	-59.46
CC1=NNC(C(=O)NCC2=CC=C(C[N@H+]3CCCCC3C)C=C2)=C1C(=O)[O-]	REAL300004393604	0	53	0.0	-79.60	407.15	9.25	-70.35
CC1=NNC(C(=O)NCC2=CC=C(C[N@@H+]3CCCCC3C)C=C2)=C1C(=O)[O-]	REAL300004393604	1	53	0.0	-79.56	407.10	9.25	-70.31
CC1CCCC[N@@H+]1CC1=CC=C(CNC(=O)CC2(CC(=O)[O-])CC2)C=C1	REAL300004393605	0	56	0.0	-68.91	425.21	11.16	-57.75
CC1CCCC[N@H+]1CC1=CC=C(CNC(=O)CC2(CC(=O)[O-])CC2)C=C1	REAL300004393605	1	56	0.0	-69.13	425.24	11.16	-57.97
CC1CCCC[N@@H+]1CC1=CC=C(CNC(=O)C2=CSC(C(=O)[O-])=N2)C=C1	REAL300004393606	0	49	0.0	-61.14	401.23	8.58	-52.56
CC1CCCC[N@H+]1CC1=CC=C(CNC(=O)C2=CSC(C(=O)[O-])=N2)C=C1	REAL300004393606	1	49	0.0	-61.16	401.23	8.58	-52.58
COC(C(=O)[O-])C(=O)NCC1=CC=C(C[N@@H+]2CCCCC2C)C=C1	REAL300004393607	0	50	0.0	-66.10	387.60	9.15	-56.95
COC(C(=O)[O-])C(=O)NCC1=CC=C(C[N@H+]2CCCCC2C)C=C1	REAL300004393607	1	50	0.0	-63.76	386.93	9.18	-54.58
CC1CCCC[N@@H+]1CC1=CC=C(CNC(=O)[C@@]2(C)C[C@H]2C(=O)[O-])C=C1	REAL300004393608	0	53	0.0	-86.80	401.68	11.44	-75.36
CC1CCCC[N@H+]1CC1=CC=C(CNC(=O)[C@@]2(C)C[C@H]2C(=O)[O-])C=C1	REAL300004393608	1	53	0.0	-67.72	407.48	10.49	-57.23
CC1=C(C(=O)NCC2=CC=C(C[N@H+]3CCCCC3C)C=C2)C=C(C(=O)[O-])S1	REAL300004393609	0	53	0.0	-65.04	414.03	10.96	-54.08
CC1=C(C(=O)NCC2=CC=C(C[N@@H+]3CCCCC3C)C=C2)C=C(C(=O)[O-])S1	REAL300004393609	1	53	0.0	-65.07	414.08	10.96	-54.11
CC1=C(C(=O)[O-])C=CC(F)=C1C(=O)NCC1=CC=C(C[N@H+]2CCCCC2C)C=C1	REAL300004393610	0	56	0.0	-66.63	435.54	11.72	-54.91
CC1=C(C(=O)[O-])C=CC(F)=C1C(=O)NCC1=CC=C(C[N@@H+]2CCCCC2C)C=C1	REAL300004393610	1	56	0.0	-66.50	435.49	11.72	-54.78
CC1CCCC[N@@H+]1CC1=CC=C(CNC(=O)CCC2=CC=CN=C2C(=O)[O-])C=C1	REAL300004393611	0	58	0.0	-79.46	445.18	10.90	-68.56
CC1CCCC[N@H+]1CC1=CC=C(CNC(=O)CCC2=CC=CN=C2C(=O)[O-])C=C1	REAL300004393611	1	58	0.0	-79.06	445.24	10.90	-68.16
CC1CCCC[N@@H+]1CC1=CC=C(CNC(=O)C23CC(C(=O)[O-])(C2)CO3)C=C1	REAL300004393612	0	55	0.0	-69.21	415.04	8.71	-60.50
CC1CCCC[N@H+]1CC1=CC=C(CNC(=O)C23CC(C(=O)[O-])(C2)CO3)C=C1	REAL300004393612	1	55	0.0	-69.36	415.66	8.63	-60.73
CC(C(=O)[O-])C(=O)NCC1=CC=C(C[N@@H+]2CCCCC2C)C=C1	REAL300004393613	0	49	0.0	-78.48	374.21	10.07	-68.41
CC(C(=O)[O-])C(=O)NCC1=CC=C(C[N@H+]2CCCCC2C)C=C1	REAL300004393613	1	49	0.0	-78.29	372.65	10.13	-68.16
CC1CCCC[N@@H+]1CC1=CC=C(CNC(=O)/C=C/C2=CC=C(C(=O)[O-])C=C2)C=C1	REAL300004393614	0	57	0.0	-77.10	446.14	12.63	-64.47
CC1CCCC[N@H+]1CC1=CC=C(CNC(=O)/C=C/C2=CC=C(C(=O)[O-])C=C2)C=C1	REAL300004393614	1	57	0.0	-77.03	446.08	12.62	-64.41
CC1CC1(C(=O)[O-])C(=O)NCC1=CC=C(C[N@@H+]2CCCCC2C)C=C1	REAL300004393615	0	53	0.0	-59.38	398.03	10.71	-48.67
CC1CC1(C(=O)[O-])C(=O)NCC1=CC=C(C[N@H+]2CCCCC2C)C=C1	REAL300004393615	1	53	0.0	-61.33	405.10	10.53	-50.80
CC1CCCC[N@@H+]1CC1=CC=C(CNC(=O)C2(C(=O)[O-])CC3(CCC3)C2)C=C1	REAL300004393616	0	60	0.0	-61.83	442.70	12.14	-49.69
CC1CCCC[N@H+]1CC1=CC=C(CNC(=O)C2(C(=O)[O-])CC3(CCC3)C2)C=C1	REAL300004393616	1	60	0.0	-62.40	445.08	12.21	-50.19
CC1CCCC[N@@H+]1CC1=CC=C(CNC(=O)C2=C(C(=O)[O-])C=NN2C)C=C1	REAL300004393617	0	53	0.0	-76.67	410.80	8.55	-68.12
CC1CCCC[N@H+]1CC1=CC=C(CNC(=O)C2=C(C(=O)[O-])C=NN2C)C=C1	REAL300004393617	1	53	0.0	-76.24	410.79	8.55	-67.69
CC1CCCC[N@@H+]1CC1=CC=C(CNC(=O)C2=CC3=C(N2)C(C(=O)[O-])=CO3)C=C1	REAL300004393618	0	54	0.0	-66.58	421.30	9.27	-57.31
CC1CCCC[N@H+]1CC1=CC=C(CNC(=O)C2=CC3=C(N2)C(C(=O)[O-])=CO3)C=C1	REAL300004393618	1	54	0.0	-66.56	421.34	9.27	-57.29
CC1=C(C(=O)[O-])C=CC=C1C(=O)NCC1=CC=C(C[N@H+]2CCCCC2C)C=C1	REAL300004393619	0	56	0.0	-80.62	421.69	11.99	-68.63
CC1=C(C(=O)[O-])C=CC=C1C(=O)NCC1=CC=C(C[N@@H+]2CCCCC2C)C=C1	REAL300004393619	1	56	0.0	-80.58	421.68	11.99	-68.59
CC1CCCC[N@@H+]1CC1=CC=C(CNC(=O)C=CC2=CC=C(C(=O)[O-])N=C2)C=C1	REAL300004393620	0	56	0.0	-78.45	441.86	10.85	-67.60
CC1CCCC[N@H+]1CC1=CC=C(CNC(=O)C=CC2=CC=C(C(=O)[O-])N=C2)C=C1	REAL300004393620	1	56	0.0	-78.37	441.86	10.85	-67.52
C=C1CCC1(C(=O)[O-])C(=O)NCC1=CC=C(C[N@H+]2CCCCC2C)C=C1	REAL300004393621	0	54	0.0	-61.67	411.75	10.91	-50.76
C=C1CCC1(C(=O)[O-])C(=O)NCC1=CC=C(C[N@@H+]2CCCCC2C)C=C1	REAL300004393621	1	54	0.0	-63.24	411.79	10.91	-52.33
CC1CCCC[N@@H+]1CC1=CC=C(CNC(=O)C2=CC(C(=O)[O-])=CS2)C=C1	REAL300004393622	0	50	0.0	-78.97	404.83	10.44	-68.53
CC1CCCC[N@H+]1CC1=CC=C(CNC(=O)C2=CC(C(=O)[O-])=CS2)C=C1	REAL300004393622	1	50	0.0	-78.97	404.78	10.44	-68.53
CC1CCCC[N@@H+]1CC1=CC=C(CNC(=O)[C@@H]2[C@H]3CC[C@H](O3)[C@@H]2C(=O)[O-])C=C1	REAL300004393623	0	58	0.0	-79.71	424.99	9.49	-70.22
CC1CCCC[N@H+]1CC1=CC=C(CNC(=O)[C@@H]2[C@H]3CC[C@H](O3)[C@@H]2C(=O)[O-])C=C1	REAL300004393623	1	58	0.0	-79.28	431.70	9.80	-69.48
CC(C)[C@]1(C(=O)NCC2=CC=C(C[N@@H+]3CCCCC3C)C=C2)C[C@H]1C(=O)[O-]	REAL300004393624	0	59	0.0	-77.52	439.24	11.58	-65.94
CC(C)[C@]1(C(=O)NCC2=CC=C(C[N@H+]3CCCCC3C)C=C2)C[C@H]1C(=O)[O-]	REAL300004393624	1	59	0.0	-72.98	441.30	11.43	-61.55
CC1=CC(C(=O)[O-])=CC=C1CC(=O)NCC1=CC=C(C[N@H+]2CCCCC2C)C=C1	REAL300004393625	0	59	0.0	-87.36	452.94	12.59	-74.77
CC1=CC(C(=O)[O-])=CC=C1CC(=O)NCC1=CC=C(C[N@@H+]2CCCCC2C)C=C1	REAL300004393625	1	59	0.0	-86.12	452.94	12.59	-73.53
CC1CCCC[N@@H+]1CC1=CC=C(CNC(=O)CC2=CC(C(=O)[O-])=CS2)C=C1	REAL300004393626	0	53	0.0	-83.51	427.78	11.26	-72.25
CC1CCCC[N@H+]1CC1=CC=C(CNC(=O)CC2=CC(C(=O)[O-])=CS2)C=C1	REAL300004393626	1	53	0.0	-82.66	427.77	11.26	-71.40
CC1CCCC[N@@H+]1CC1=CC=C(CNC(=O)CC2=CC=C(C(=O)[O-])C(F)=C2)C=C1	REAL300004393627	0	56	0.0	-88.79	440.77	12.14	-76.65
CC1CCCC[N@H+]1CC1=CC=C(CNC(=O)CC2=CC=C(C(=O)[O-])C(F)=C2)C=C1	REAL300004393627	1	56	0.0	-87.54	440.78	12.14	-75.40
CC1CCCC[N@@H+]1CC1=CC=C(CNC(=O)[C@H]2[C@@H](C(=O)[O-])C2(C)C)C=C1	REAL300004393628	0	56	0.0	-75.55	418.22	10.99	-64.56
CC1CCCC[N@H+]1CC1=CC=C(CNC(=O)[C@H]2[C@@H](C(=O)[O-])C2(C)C)C=C1	REAL300004393628	1	56	0.0	-76.05	418.21	10.98	-65.07
CC1CCCC[N@@H+]1CC1=CC=C(CNC(=O)C23CCC(C(=O)[O-])(CC2)CC3)C=C1	REAL300004393629	0	63	0.0	-74.15	455.12	12.33	-61.82
CC1CCCC[N@H+]1CC1=CC=C(CNC(=O)C23CCC(C(=O)[O-])(CC2)CC3)C=C1	REAL300004393629	1	63	0.0	-74.40	455.13	12.33	-62.07
CC1CCCC[N@@H+]1CC1=CC=CC=C1CNC(=O)C1=CC=C(C(=O)[O-])C=C1	REAL300004393630	0	53	0.0	-66.83	405.32	11.68	-55.15
CC1CCCC[N@H+]1CC1=CC=CC=C1CNC(=O)C1=CC=C(C(=O)[O-])C=C1	REAL300004393630	1	53	0.0	-65.14	401.60	12.28	-52.86
CC1CCCC[N@@H+]1CC1=CC=CC=C1CNC(=O)C1=CC=CC(OCC(=O)[O-])=C1	REAL300004393631	0	57	0.0	-72.06	429.61	11.65	-60.41
CC1CCCC[N@H+]1CC1=CC=CC=C1CNC(=O)C1=CC=CC(OCC(=O)[O-])=C1	REAL300004393631	1	57	0.0	-72.66	432.83	12.56	-60.10
CC1CCCC[N@@H+]1CC1=CC=CC=C1CNC(=O)C1=CC=CC(C(=O)[O-])=C1	REAL300004393632	0	53	0.0	-74.67	405.33	11.67	-63.00
CC1CCCC[N@H+]1CC1=CC=CC=C1CNC(=O)C1=CC=CC(C(=O)[O-])=C1	REAL300004393632	1	53	0.0	-74.58	401.76	12.28	-62.30
CC1CCCC[N@@H+]1CC1=CC=CC=C1CNC(=O)C1=CC=C(C(=O)[O-])S1	REAL300004393633	0	50	0.0	-59.75	392.84	10.53	-49.22
CC1CCCC[N@H+]1CC1=CC=CC=C1CNC(=O)C1=CC=C(C(=O)[O-])S1	REAL300004393633	1	50	0.0	-58.55	396.08	11.44	-47.11
CC1CCCC[N@@H+]1CC1=CC=CC=C1CNC(=O)C1=CC=CC(C(=O)[O-])=N1	REAL300004393634	0	52	0.0	-54.60	396.65	9.64	-44.96
CC1CCCC[N@H+]1CC1=CC=CC=C1CNC(=O)C1=CC=CC(C(=O)[O-])=N1	REAL300004393634	1	52	0.0	-51.86	399.84	10.55	-41.31
CC1CCCC[N@@H+]1CC1=CC=CC=C1CNC(=O)CCC1=CC=C(C(=O)[O-])C=C1	REAL300004393635	0	59	0.0	-73.03	444.66	12.85	-60.18
CC1CCCC[N@H+]1CC1=CC=CC=C1CNC(=O)CCC1=CC=C(C(=O)[O-])C=C1	REAL300004393635	1	59	0.0	-72.95	447.08	13.74	-59.21
CC1CCCC[N@@H+]1CC1=CC=CC=C1CNC(=O)C1=CC=NC(C(=O)[O-])=C1	REAL300004393636	0	52	0.0	-76.51	394.62	9.61	-66.90
CC1CCCC[N@H+]1CC1=CC=CC=C1CNC(=O)C1=CC=NC(C(=O)[O-])=C1	REAL300004393636	1	52	0.0	-76.78	397.83	10.51	-66.27
CC1CCCC[N@@H+]1CC1=CC=CC=C1CNC(=O)C=CC1=CC=C(C(=O)[O-])C=C1	REAL300004393637	0	57	0.0	-72.05	439.85	12.86	-59.19
CC1CCCC[N@H+]1CC1=CC=CC=C1CNC(=O)C=CC1=CC=C(C(=O)[O-])C=C1	REAL300004393637	1	57	0.0	-71.59	436.22	13.47	-58.12
CC1CCCC[N@@H+]1CC1=CC=CC=C1CNC(=O)C1=CC=C(C(=O)[O-])O1	REAL300004393638	0	50	0.0	-55.13	384.97	9.76	-45.37
CC1CCCC[N@H+]1CC1=CC=CC=C1CNC(=O)C1=CC=C(C(=O)[O-])O1	REAL300004393638	1	50	0.0	-53.64	388.12	10.71	-42.93
CC1CCCC[N@@H+]1CC1=CC=CC=C1CNC(=O)CCC1=CC=CC=C1C(=O)[O-]	REAL300004393639	0	59	0.0	-54.13	435.96	12.60	-41.53
CC1CCCC[N@H+]1CC1=CC=CC=C1CNC(=O)CCC1=CC=CC=C1C(=O)[O-]	REAL300004393639	1	59	0.0	-67.97	438.68	13.49	-54.48
CC1CCCC[N@@H+]1CC1=CC=CC=C1CNC(=O)CC1=CC=CC(C(=O)[O-])=C1	REAL300004393640	0	56	0.0	-80.18	423.20	12.04	-68.14
CC1CCCC[N@H+]1CC1=CC=CC=C1CNC(=O)CC1=CC=CC(C(=O)[O-])=C1	REAL300004393640	1	56	0.0	-81.55	425.74	12.92	-68.63
CC1CCCC[N@@H+]1CC1=CC=CC=C1CNC(=O)C1(C(=O)[O-])CC1	REAL300004393641	0	50	0.0	-50.51	371.24	9.86	-40.65
CC1CCCC[N@H+]1CC1=CC=CC=C1CNC(=O)C1(C(=O)[O-])CC1	REAL300004393641	1	50	0.0	-50.00	373.58	10.78	-39.22
CC1CCCC[N@@H+]1CC1=CC=CC=C1CNC(=O)C1(C(=O)[O-])CC1	REAL300004393642	0	50	0.0	-50.51	371.24	9.86	-40.65
CC1CCCC[N@H+]1CC1=CC=CC=C1CNC(=O)C1(C(=O)[O-])CC1	REAL300004393642	1	50	0.0	-50.00	373.58	10.78	-39.22
CC1CCCC[N@@H+]1CC1=CC=CC=C1CNC(=O)C1CCCC(C(=O)[O-])C1	REAL300004393643	0	59	0.0	-73.03	417.64	11.42	-61.61
CC1CCCC[N@H+]1CC1=CC=CC=C1CNC(=O)C1CCCC(C(=O)[O-])C1	REAL300004393643	1	59	0.0	-77.78	428.50	11.54	-66.24
CC1CCCC[N@@H+]1CC1=CC=CC=C1CNC(=O)C1=CC=C(C(=O)[O-])N=C1	REAL300004393644	0	52	0.0	-66.70	394.42	9.59	-57.11
CC1CCCC[N@H+]1CC1=CC=CC=C1CNC(=O)C1=CC=C(C(=O)[O-])N=C1	REAL300004393644	1	52	0.0	-64.98	397.45	10.50	-54.48
CC1CCCC[N@@H+]1CC1=CC=CC=C1CNC(=O)C1=CC=C(C(=O)[O-])C=N1	REAL300004393645	0	52	0.0	-57.72	402.67	9.94	-47.78
CC1CCCC[N@H+]1CC1=CC=CC=C1CNC(=O)C1=CC=C(C(=O)[O-])C=N1	REAL300004393645	1	52	0.0	-55.87	399.20	10.56	-45.31
CC1CCCC[N@@H+]1CC1=CC=CC=C1CNC(=O)CC(C)(C)CC(=O)[O-]	REAL300004393646	0	58	0.0	-65.11	407.75	10.79	-54.32
CC1CCCC[N@H+]1CC1=CC=CC=C1CNC(=O)CC(C)(C)CC(=O)[O-]	REAL300004393646	1	58	0.0	-65.83	410.46	11.68	-54.15
CC1CCCC[N@@H+]1CC1=CC=CC=C1CNC(=O)C1=CC=C(C(=O)[O-])C=C1F	REAL300004393647	0	53	0.0	-66.06	403.06	11.45	-54.61
CC1CCCC[N@H+]1CC1=CC=CC=C1CNC(=O)C1=CC=C(C(=O)[O-])C=C1F	REAL300004393647	1	53	0.0	-65.14	406.28	12.35	-52.79
CC1CCCC[N@@H+]1CC1=CC=CC=C1CNC(=O)C1=CN=C(C(=O)[O-])C=N1	REAL300004393648	0	51	0.0	-59.72	391.53	7.78	-51.94
CC1CCCC[N@H+]1CC1=CC=CC=C1CNC(=O)C1=CN=C(C(=O)[O-])C=N1	REAL300004393648	1	51	0.0	-59.50	395.24	8.65	-50.85
CC1CCCC[N@@H+]1CC1=CC=CC=C1CNC(=O)[C@H]1CC[C@H](C(=O)[O-])CC1	REAL300004393649	0	59	0.0	-67.12	431.41	11.90	-55.22
CC1CCCC[N@H+]1CC1=CC=CC=C1CNC(=O)[C@H]1CC[C@H](C(=O)[O-])CC1	REAL300004393649	1	59	0.0	-69.91	422.85	11.36	-58.55
CC1CCCC[N@@H+]1CC1=CC=CC=C1CNC(=O)C1CCC(C(=O)[O-])CC1	REAL300004393650	0	59	0.0	-67.15	431.44	11.91	-55.24
CC1CCCC[N@H+]1CC1=CC=CC=C1CNC(=O)C1CCC(C(=O)[O-])CC1	REAL300004393650	1	59	0.0	-69.26	429.32	11.69	-57.57
CC1CCCC[N@@H+]1CC1=CC=CC=C1CNC(=O)CC1=CC=C(C(=O)[O-])C=C1	REAL300004393651	0	56	0.0	-78.51	423.21	12.06	-66.45
CC1CCCC[N@H+]1CC1=CC=CC=C1CNC(=O)CC1=CC=C(C(=O)[O-])C=C1	REAL300004393651	1	56	0.0	-79.95	425.23	12.94	-67.01
CC1CCCC[N@@H+]1CC1=CC=CC=C1CNC(=O)CN1C=C(C(=O)[O-])N=N1	REAL300004393652	0	52	0.0	-79.04	400.38	8.03	-71.01
CC1CCCC[N@H+]1CC1=CC=CC=C1CNC(=O)CN1C=C(C(=O)[O-])N=N1	REAL300004393652	1	52	0.0	-80.04	402.52	8.89	-71.15
CC1=NC(C(=O)NCC2=CC=CC=C2C[N@H+]2CCCCC2C)=CC=C1C(=O)[O-]	REAL300004393653	0	55	0.0	-58.74	415.87	10.23	-48.51
CC1=NC(C(=O)NCC2=CC=CC=C2C[N@@H+]2CCCCC2C)=CC=C1C(=O)[O-]	REAL300004393653	1	55	0.0	-56.68	416.25	10.95	-45.73
CC1CCCC[N@@H+]1CC1=CC=CC=C1CNC(=O)C1=CC=C(C(=O)[O-])C=C1	REAL300004393654	0	53	0.0	-66.83	405.32	11.68	-55.15
CC1CCCC[N@H+]1CC1=CC=CC=C1CNC(=O)C1=CC=C(C(=O)[O-])C=C1	REAL300004393654	1	53	0.0	-65.14	401.60	12.28	-52.86
CC1CCCC[N@@H+]1CC1=CC=CC=C1CNC(=O)[C@H]1CC[C@@H](C(=O)[O-])C1	REAL300004393655	0	56	0.0	-73.14	413.73	11.21	-61.93
CC1CCCC[N@H+]1CC1=CC=CC=C1CNC(=O)[C@H]1CC[C@@H](C(=O)[O-])C1	REAL300004393655	1	56	0.0	-73.31	408.38	11.84	-61.47
CC1CCCC[N@@H+]1CC1=CC=CC=C1CNC(=O)C1=CC=CC(CC(=O)[O-])=C1	REAL300004393656	0	56	0.0	-69.86	420.72	12.14	-57.72
CC1CCCC[N@H+]1CC1=CC=CC=C1CNC(=O)C1=CC=CC(CC(=O)[O-])=C1	REAL300004393656	1	56	0.0	-70.09	423.94	13.05	-57.04
CC1CCCC[N@@H+]1CC1=CC=CC=C1CNC(=O)C1=C(CC(=O)[O-])OC=C1	REAL300004393657	0	53	0.0	-62.10	400.99	10.28	-51.82
CC1CCCC[N@H+]1CC1=CC=CC=C1CNC(=O)C1=C(CC(=O)[O-])OC=C1	REAL300004393657	1	53	0.0	-63.77	404.06	11.21	-52.56
CC1=COC(CC(=O)[O-])=C1C(=O)NCC1=CC=CC=C1C[N@H+]1CCCCC1C	REAL300004393658	0	56	0.0	-70.74	427.84	10.90	-59.84
CC1=COC(CC(=O)[O-])=C1C(=O)NCC1=CC=CC=C1C[N@@H+]1CCCCC1C	REAL300004393658	1	56	0.0	-75.10	431.56	10.95	-64.15
CC1CCCC[N@@H+]1CC1=CC=CC=C1CNC(=O)C1=CC(C(=O)[O-])=CC=N1	REAL300004393659	0	52	0.0	-62.99	396.13	9.65	-53.34
CC1CCCC[N@H+]1CC1=CC=CC=C1CNC(=O)C1=CC(C(=O)[O-])=CC=N1	REAL300004393659	1	52	0.0	-63.40	399.28	10.59	-52.81
CC1CCCC[N@@H+]1CC1=CC=CC=C1CNC(=O)C12CC(C(=O)[O-])(C1)C2	REAL300004393660	0	54	0.0	-64.52	401.98	10.93	-53.59
CC1CCCC[N@H+]1CC1=CC=CC=C1CNC(=O)C12CC(C(=O)[O-])(C1)C2	REAL300004393660	1	54	0.0	-64.98	400.75	11.55	-53.43
CC1CCCC[N@@H+]1CC1=CC=CC=C1CNC(=O)C1(C(=O)[O-])CCC1	REAL300004393661	0	53	0.0	-39.93	383.85	10.41	-29.52
CC1CCCC[N@H+]1CC1=CC=CC=C1CNC(=O)C1(C(=O)[O-])CCC1	REAL300004393661	1	53	0.0	-55.70	389.74	10.45	-45.25
CC1CCCC[N@@H+]1CC1=CC=CC=C1CNC(=O)C(C)(C)C(=O)[O-]	REAL300004393662	0	52	0.0	-66.16	378.42	10.58	-55.58
CC1CCCC[N@H+]1CC1=CC=CC=C1CNC(=O)C(C)(C)C(=O)[O-]	REAL300004393662	1	52	0.0	-71.17	383.08	10.66	-60.51
CC1CCCC[N@@H+]1CC1=CC=CC=C1CNC(=O)CC1CCC(C(=O)[O-])CC1	REAL300004393663	0	62	0.0	-56.78	436.32	12.08	-44.70
CC1CCCC[N@H+]1CC1=CC=CC=C1CNC(=O)CC1CCC(C(=O)[O-])CC1	REAL300004393663	1	62	0.0	-74.34	445.81	13.19	-61.15
CC1CCCC[N@@H+]1CC1=CC=CC=C1CNC(=O)C12CCC(C(=O)[O-])(CC1)C2	REAL300004393664	0	60	0.0	-74.11	432.68	11.76	-62.35
CC1CCCC[N@H+]1CC1=CC=CC=C1CNC(=O)C12CCC(C(=O)[O-])(CC1)C2	REAL300004393664	1	60	0.0	-78.09	437.16	11.84	-66.25
CC1CCCC[N@@H+]1CC1=CC=CC=C1CNC(=O)C12CCC(C(=O)[O-])(CC1)CC2	REAL300004393665	0	63	0.0	-69.55	442.13	12.26	-57.29
CC1CCCC[N@H+]1CC1=CC=CC=C1CNC(=O)C12CCC(C(=O)[O-])(CC1)CC2	REAL300004393665	1	63	0.0	-71.59	446.76	12.35	-59.24
CC1CCCC[N@@H+]1CC1=CC=CC=C1CNC(=O)CC(C)(C)CC(=O)[O-]	REAL300004393666	0	58	0.0	-65.11	407.75	10.79	-54.32
CC1CCCC[N@H+]1CC1=CC=CC=C1CNC(=O)CC(C)(C)CC(=O)[O-]	REAL300004393666	1	58	0.0	-65.83	410.46	11.68	-54.15
CC1CCCC[N@@H+]1CC1=CC=CC=C1CNC(=O)CCCC(=O)[O-]	REAL300004393667	0	52	0.0	-67.41	385.34	9.98	-57.43
CC1CCCC[N@H+]1CC1=CC=CC=C1CNC(=O)CCCC(=O)[O-]	REAL300004393667	1	52	0.0	-67.95	387.80	10.85	-57.10
CC(CC(=O)[O-])CC(=O)NCC1=CC=CC=C1C[N@@H+]1CCCCC1C	REAL300004393668	0	55	0.0	-68.21	400.44	11.32	-56.89
CC(CC(=O)[O-])CC(=O)NCC1=CC=CC=C1C[N@H+]1CCCCC1C	REAL300004393668	1	55	0.0	-65.99	398.00	10.41	-55.58
CC1CCCC[N@@H+]1CC1=CC=CC=C1CNC(=O)C1=NOC(C(=O)[O-])=C1	REAL300004393669	0	49	0.0	-54.85	379.41	8.94	-45.91
CC1CCCC[N@H+]1CC1=CC=CC=C1CNC(=O)C1=NOC(C(=O)[O-])=C1	REAL300004393669	1	49	0.0	-55.35	383.12	9.80	-45.55
CC1CCCC[N@@H+]1CC1=CC=CC=C1CNC(=O)C1(C(=O)[O-])CCCC1	REAL300004393670	0	56	0.0	-41.19	401.36	11.07	-30.12
CC1CCCC[N@H+]1CC1=CC=CC=C1CNC(=O)C1(C(=O)[O-])CCCC1	REAL300004393670	1	56	0.0	-61.02	407.89	11.02	-50.00
CC1=C(C(=O)NCC2=CC=CC=C2C[N@H+]2CCCCC2C)C=C(C(=O)[O-])O1	REAL300004393671	0	53	0.0	-59.61	401.66	10.52	-49.09
CC1=C(C(=O)NCC2=CC=CC=C2C[N@@H+]2CCCCC2C)C=C(C(=O)[O-])O1	REAL300004393671	1	53	0.0	-58.01	404.88	11.43	-46.58
CC1=C(C(=O)[O-])OC(C(=O)NCC2=CC=CC=C2C[N@H+]2CCCCC2C)=C1	REAL300004393672	0	53	0.0	-55.52	402.90	10.34	-45.18
CC1=C(C(=O)[O-])OC(C(=O)NCC2=CC=CC=C2C[N@@H+]2CCCCC2C)=C1	REAL300004393672	1	53	0.0	-53.93	406.13	11.25	-42.68
CC1CCCC[N@@H+]1CC1=CC=CC=C1CNC(=O)CN1C=C(C(=O)[O-])C=N1	REAL300004393673	0	53	0.0	-74.57	405.26	9.52	-65.05
CC1CCCC[N@H+]1CC1=CC=CC=C1CNC(=O)CN1C=C(C(=O)[O-])C=N1	REAL300004393673	1	53	0.0	-75.29	407.46	10.40	-64.89
CC1CCCC[N@@H+]1CC1=CC=CC=C1CNC(=O)C1=CC=C(C=CC(=O)[O-])O1	REAL300004393674	0	54	0.0	-59.94	418.09	10.95	-48.99
CC1CCCC[N@H+]1CC1=CC=CC=C1CNC(=O)C1=CC=C(C=CC(=O)[O-])O1	REAL300004393674	1	54	0.0	-58.03	421.34	11.86	-46.17
CC1CCCC[N@@H+]1CC1=CC=CC=C1CNC(=O)C1(C(=O)[O-])CC2(CCC2)C1	REAL300004393675	0	60	0.0	-55.99	434.19	12.08	-43.91
CC1CCCC[N@H+]1CC1=CC=CC=C1CNC(=O)C1(C(=O)[O-])CC2(CCC2)C1	REAL300004393675	1	60	0.0	-56.32	434.32	12.16	-44.16
CC1CCCC[N@@H+]1CC1=CC=CC=C1CNC(=O)C1=CC=C(OCC(=O)[O-])C=C1	REAL300004393676	0	57	0.0	-66.95	436.33	11.96	-54.99
CC1CCCC[N@H+]1CC1=CC=CC=C1CNC(=O)C1=CC=C(OCC(=O)[O-])C=C1	REAL300004393676	1	57	0.0	-65.86	432.60	12.56	-53.30
CC1CCCC[N@@H+]1CC1=CC=CC=C1CNC(=O)CCSCC(=O)[O-]	REAL300004393677	0	53	0.0	-64.57	408.42	10.56	-54.01
CC1CCCC[N@H+]1CC1=CC=CC=C1CNC(=O)CCSCC(=O)[O-]	REAL300004393677	1	53	0.0	-64.02	410.83	11.44	-52.58
CC1CCCC[N@@H+]1CC1=CC=CC=C1CNC(=O)C1=CC=C(C(=O)[O-])C=N1	REAL300004393678	0	52	0.0	-57.72	402.67	9.94	-47.78
CC1CCCC[N@H+]1CC1=CC=CC=C1CNC(=O)C1=CC=C(C(=O)[O-])C=N1	REAL300004393678	1	52	0.0	-55.87	399.20	10.56	-45.31
CC1CCCC[N@@H+]1CC1=CC=CC=C1CNC(=O)COCC(=O)[O-]	REAL300004393679	0	50	0.0	-68.97	377.52	9.22	-59.75
CC1CCCC[N@H+]1CC1=CC=CC=C1CNC(=O)COCC(=O)[O-]	REAL300004393679	1	50	0.0	-69.55	379.95	10.11	-59.44
CC1CCCC[N@@H+]1CC1=CC=CC=C1CNC(=O)C1=CC(C(=O)[O-])=NN1C	REAL300004393680	0	53	0.0	-65.19	400.72	9.03	-56.16
CC1CCCC[N@H+]1CC1=CC=CC=C1CNC(=O)C1=CC(C(=O)[O-])=NN1C	REAL300004393680	1	53	0.0	-64.52	405.67	9.09	-55.43
C[C@@H]1C[C@H](C(=O)NCC2=CC=CC=C2C[N@@H+]2CCCCC2C)O[C@H]1C(=O)[O-]	REAL300004393681	0	57	0.0	-66.19	417.17	11.51	-54.68
C[C@@H]1C[C@H](C(=O)NCC2=CC=CC=C2C[N@H+]2CCCCC2C)O[C@H]1C(=O)[O-]	REAL300004393681	1	57	0.0	-67.85	420.85	10.88	-56.97
CC1CCCC[N@@H+]1CC1=CC=CC=C1CNC(=O)C(C)(C)CCC(=O)[O-]	REAL300004393682	0	58	0.0	-69.36	416.51	10.92	-58.44
CC1CCCC[N@H+]1CC1=CC=CC=C1CNC(=O)C(C)(C)CCC(=O)[O-]	REAL300004393682	1	58	0.0	-73.84	421.67	10.89	-62.95
CC1CCCC[N@@H+]1CC1=CC=CC=C1CNC(=O)C1=CC=C(CC(=O)[O-])C=C1	REAL300004393683	0	56	0.0	-61.21	420.72	12.15	-49.06
CC1CCCC[N@H+]1CC1=CC=CC=C1CNC(=O)C1=CC=C(CC(=O)[O-])C=C1	REAL300004393683	1	56	0.0	-60.52	423.78	13.05	-47.47
CC1CCCC[N@@H+]1CC1=CC=CC=C1CNC(=O)C1=CC=C(C=CC(=O)[O-])C=C1	REAL300004393684	0	57	0.0	-68.88	430.61	12.66	-56.22
CC1CCCC[N@H+]1CC1=CC=CC=C1CNC(=O)C1=CC=C(C=CC(=O)[O-])C=C1	REAL300004393684	1	57	0.0	-67.88	433.67	13.58	-54.30
CC1CCCC[N@@H+]1CC1=CC=CC=C1CNC(=O)C=CC1=CC(C(=O)[O-])=CO1	REAL300004393685	0	54	0.0	-67.56	417.61	10.81	-56.75
CC1CCCC[N@H+]1CC1=CC=CC=C1CNC(=O)C=CC1=CC(C(=O)[O-])=CO1	REAL300004393685	1	54	0.0	-67.27	420.76	11.75	-55.52
CC1CCCC[N@@H+]1CC1=CC=CC=C1CNC(=O)C1=CC=CC=C1CCC(=O)[O-]	REAL300004393686	0	59	0.0	-69.25	433.53	12.91	-56.34
CC1CCCC[N@H+]1CC1=CC=CC=C1CNC(=O)C1=CC=CC=C1CCC(=O)[O-]	REAL300004393686	1	59	0.0	-71.91	436.25	13.73	-58.18
CC1CCCC[N@@H+]1CC1=CC=CC=C1CNC(=O)C=CC1=CC=C(C(=O)[O-])O1	REAL300004393687	0	54	0.0	-63.71	419.15	11.17	-52.54
CC1CCCC[N@H+]1CC1=CC=CC=C1CNC(=O)C=CC1=CC=C(C(=O)[O-])O1	REAL300004393687	1	54	0.0	-62.09	422.30	12.09	-50.00
CC1CCCC[N@@H+]1CC1=CC=CC=C1CNC(=O)[C@H]1CC[C@@H](C(=O)[O-])C1	REAL300004393688	0	56	0.0	-73.14	413.73	11.21	-61.93
CC1CCCC[N@H+]1CC1=CC=CC=C1CNC(=O)[C@H]1CC[C@@H](C(=O)[O-])C1	REAL300004393688	1	56	0.0	-73.31	408.38	11.84	-61.47
CC1=CC=C(C(=O)NCC2=CC=CC=C2C[N@H+]2CCCCC2C)C=C1C(=O)[O-]	REAL300004393689	0	56	0.0	-73.20	414.52	11.91	-61.29
CC1=CC=C(C(=O)NCC2=CC=CC=C2C[N@@H+]2CCCCC2C)C=C1C(=O)[O-]	REAL300004393689	1	56	0.0	-75.76	418.05	12.77	-62.99
CC1CCCC[N@@H+]1CC1=CC=CC=C1CNC(=O)C1=CN=CC(C(=O)[O-])=C1	REAL300004393690	0	52	0.0	-67.31	400.48	9.89	-57.42
CC1CCCC[N@H+]1CC1=CC=CC=C1CNC(=O)C1=CN=CC(C(=O)[O-])=C1	REAL300004393690	1	52	0.0	-66.48	396.91	10.49	-55.99
CC1=NC=C(C(=O)[O-])C=C1C(=O)NCC1=CC=CC=C1C[N@H+]1CCCCC1C	REAL300004393691	0	55	0.0	-54.11	410.00	10.23	-43.88
CC1=NC=C(C(=O)[O-])C=C1C(=O)NCC1=CC=CC=C1C[N@@H+]1CCCCC1C	REAL300004393691	1	55	0.0	-52.46	414.06	11.01	-41.45
CC1CCCC[N@@H+]1CC1=CC=CC=C1CNC(=O)CN1C=CC(C(=O)[O-])=N1	REAL300004393692	0	53	0.0	-89.13	411.42	9.84	-79.29
CC1CCCC[N@H+]1CC1=CC=CC=C1CNC(=O)CN1C=CC(C(=O)[O-])=N1	REAL300004393692	1	53	0.0	-89.80	406.88	10.41	-79.39
CC1CCCC[N@@H+]1CC1=CC=CC=C1CNC(=O)CCCN1C=CC(C(=O)[O-])=N1	REAL300004393693	0	59	0.0	-87.86	448.27	10.90	-76.96
CC1CCCC[N@H+]1CC1=CC=CC=C1CNC(=O)CCCN1C=CC(C(=O)[O-])=N1	REAL300004393693	1	59	0.0	-89.91	450.39	11.79	-78.12
CC1CCCC[N@@H+]1CC1=CC=CC=C1CNC(=O)[C@H]1CC[C@H]1C(=O)[O-]	REAL300004393694	0	53	0.0	-40.44	385.64	10.20	-30.24
CC1CCCC[N@H+]1CC1=CC=CC=C1CNC(=O)[C@H]1CC[C@H]1C(=O)[O-]	REAL300004393694	1	53	0.0	-71.77	385.59	11.34	-60.43
CC1CCCC[N@@H+]1CC1=CC=CC=C1CNC(=O)[C@H]1CC[C@@H](CCC(=O)[O-])O1	REAL300004393695	0	60	0.0	-73.01	442.25	11.32	-61.69
CC1CCCC[N@H+]1CC1=CC=CC=C1CNC(=O)[C@H]1CC[C@@H](CCC(=O)[O-])O1	REAL300004393695	1	60	0.0	-74.75	444.76	12.19	-62.56
CC1CCCC[N@@H+]1CC1=CC=CC=C1CNC(=O)CC[C@@H]1C[C@H](C(=O)[O-])CO1	REAL300004393696	0	60	0.0	-68.30	447.48	10.48	-57.82
CC1CCCC[N@H+]1CC1=CC=CC=C1CNC(=O)CC[C@@H]1C[C@H](C(=O)[O-])CO1	REAL300004393696	1	60	0.0	-67.86	436.58	10.80	-57.06
CC1CCCC[N@@H+]1CC1=CC=CC=C1CNC(=O)[C@H]1CC[C@H]1C(=O)[O-]	REAL300004393697	0	53	0.0	-40.44	385.64	10.20	-30.24
CC1CCCC[N@H+]1CC1=CC=CC=C1CNC(=O)[C@H]1CC[C@H]1C(=O)[O-]	REAL300004393697	1	53	0.0	-71.77	385.59	11.34	-60.43
CC1CCCC[N@@H+]1CC1=CC=CC=C1CNC(=O)[C@H]1C[C@H]1C(=O)[O-]	REAL300004393698	0	50	0.0	-71.01	372.33	9.86	-61.15
CC1CCCC[N@H+]1CC1=CC=CC=C1CNC(=O)[C@H]1C[C@H]1C(=O)[O-]	REAL300004393698	1	50	0.0	-71.62	375.07	10.81	-60.81
CC1=C(C(=O)NCC2=CC=CC=C2C[N@H+]2CCCCC2C)OC(C(=O)[O-])=C1	REAL300004393699	0	53	0.0	-55.98	409.50	10.75	-45.23
CC1=C(C(=O)NCC2=CC=CC=C2C[N@@H+]2CCCCC2C)OC(C(=O)[O-])=C1	REAL300004393699	1	53	0.0	-54.01	406.04	11.36	-42.65
CC1CCCC[N@@H+]1CC1=CC=CC=C1CNC(=O)[C@@H]1C2C=CC(CC2)[C@@H]1C(=O)[O-]	REAL300004393700	0	61	0.0	-66.71	436.75	12.72	-53.99
CC1CCCC[N@H+]1CC1=CC=CC=C1CNC(=O)[C@@H]1C2C=CC(CC2)[C@@H]1C(=O)[O-]	REAL300004393700	1	61	0.0	-53.46	419.46	13.36	-40.10
CCC(C(=O)[O-])C(=O)NCC1=CC=CC=C1C[N@@H+]1CCCCC1C	REAL300004393701	0	52	0.0	-40.73	380.98	9.80	-30.93
CCC(C(=O)[O-])C(=O)NCC1=CC=CC=C1C[N@H+]1CCCCC1C	REAL300004393701	1	52	0.0	-55.91	390.11	10.11	-45.80
CC(C)C(C(=O)[O-])C(=O)NCC1=CC=CC=C1C[N@@H+]1CCCCC1C	REAL300004393702	0	55	0.0	-44.31	404.57	10.35	-33.96
CC(C)C(C(=O)[O-])C(=O)NCC1=CC=CC=C1C[N@H+]1CCCCC1C	REAL300004393702	1	55	0.0	-52.07	393.35	10.37	-41.70
CC1CCCC[N@@H+]1CC1=CC=CC=C1CNC(=O)[C@H]1CCCC[C@H]1C(=O)[O-]	REAL300004393703	0	59	0.0	-59.38	418.61	12.43	-46.95
CC1CCCC[N@H+]1CC1=CC=CC=C1CNC(=O)[C@H]1CCCC[C@H]1C(=O)[O-]	REAL300004393703	1	59	0.0	-57.65	407.83	12.75	-44.90
CC1CCCC[N@@H+]1CC1=CC=CC=C1CNC(=O)CN1CCCC(C(=O)[O-])C1	REAL300004393704	1	61	0.0	-73.34	439.33	9.48	-63.86
CC1CCCC[N@H+]1CC1=CC=CC=C1CNC(=O)CN1CCCC(C(=O)[O-])C1	REAL300004393704	1	61	0.0	-64.47	439.98	10.22	-54.25
CC1CCCC[N@@H+]1CC1=CC=CC=C1CNC(=O)[C@@H]1C[C@H]1C(=O)[O-]	REAL300004393705	0	50	0.0	-64.99	381.64	10.20	-54.79
CC1CCCC[N@H+]1CC1=CC=CC=C1CNC(=O)[C@@H]1C[C@H]1C(=O)[O-]	REAL300004393705	1	50	0.0	-63.76	378.26	10.75	-53.01
CC1CCCC[N@@H+]1CC1=CC=CC=C1CNC(=O)C1CC2(CC2C(=O)[O-])C1	REAL300004393706	0	57	0.0	-45.05	415.37	11.56	-33.49
CC1CCCC[N@H+]1CC1=CC=CC=C1CNC(=O)C1CC2(CC2C(=O)[O-])C1	REAL300004393706	1	57	0.0	-59.56	426.50	11.71	-47.85
CC1CCCC[N@@H+]1CC1=CC=CC=C1CNC(=O)[C@H]1C[C@@H](C(=O)[O-])C1	REAL300004393707	0	53	0.0	-71.83	397.02	10.65	-61.18
CC1CCCC[N@H+]1CC1=CC=CC=C1CNC(=O)[C@H]1C[C@@H](C(=O)[O-])C1	REAL300004393707	1	53	0.0	-67.18	388.81	10.13	-57.05
CC(C)[C@@]1(C(=O)[O-])C[C@@H]1C(=O)NCC1=CC=CC=C1C[N@@H+]1CCCCC1C	REAL300004393708	0	59	0.0	-73.30	428.74	13.36	-59.94
CC(C)[C@@]1(C(=O)[O-])C[C@@H]1C(=O)NCC1=CC=CC=C1C[N@H+]1CCCCC1C	REAL300004393708	1	59	0.0	-62.79	430.30	12.13	-50.66
CC1=CC=C(C(=O)[O-])C=C1C(=O)NCC1=CC=CC=C1C[N@H+]1CCCCC1C	REAL300004393709	0	56	0.0	-55.56	414.57	12.04	-43.52
CC1=CC=C(C(=O)[O-])C=C1C(=O)NCC1=CC=CC=C1C[N@@H+]1CCCCC1C	REAL300004393709	1	56	0.0	-53.29	417.67	12.93	-40.36
CC1CCCC[N@@H+]1CC1=CC=CC=C1CNC(=O)C1CC(C)(C(=O)[O-])C1	REAL300004393710	0	56	0.0	-67.10	403.48	10.65	-56.45
CC1CCCC[N@H+]1CC1=CC=CC=C1CNC(=O)C1CC(C)(C(=O)[O-])C1	REAL300004393710	1	56	0.0	-68.00	414.61	10.91	-57.09
CC1CCCC[N@@H+]1CC1=CC=CC=C1CNC(=O)C1=C(C(=O)[O-])SC=C1	REAL300004393711	0	50	0.0	-68.20	387.00	11.29	-56.91
CC1CCCC[N@H+]1CC1=CC=CC=C1CNC(=O)C1=C(C(=O)[O-])SC=C1	REAL300004393711	1	50	0.0	-73.80	389.14	12.20	-61.60
CC1CCCC[N@@H+]1CC1=CC=CC=C1CNC(=O)C1=CC(C(=O)[O-])=NN1	REAL300004393712	0	50	0.0	-69.99	382.41	7.78	-62.21
CC1CCCC[N@H+]1CC1=CC=CC=C1CNC(=O)C1=CC(C(=O)[O-])=NN1	REAL300004393712	1	50	0.0	-69.32	385.65	8.71	-60.61
CC1=C(C(=O)[O-])C=NC=C1C(=O)NCC1=CC=CC=C1C[N@H+]1CCCCC1C	REAL300004393713	0	55	0.0	-65.59	404.20	10.13	-55.46
CC1=C(C(=O)[O-])C=NC=C1C(=O)NCC1=CC=CC=C1C[N@@H+]1CCCCC1C	REAL300004393713	1	55	0.0	-64.48	407.05	11.03	-53.45
CCCC(C(=O)[O-])C(=O)NCC1=CC=CC=C1C[N@@H+]1CCCCC1C	REAL300004393714	0	55	0.0	-40.85	402.48	10.56	-30.29
CCCC(C(=O)[O-])C(=O)NCC1=CC=CC=C1C[N@H+]1CCCCC1C	REAL300004393714	1	55	0.0	-55.30	404.83	10.59	-44.71
CC1=CC(C(=O)[O-])=CC=C1C(=O)NCC1=CC=CC=C1C[N@H+]1CCCCC1C	REAL300004393715	0	56	0.0	-67.04	414.57	12.04	-55.00
CC1=CC(C(=O)[O-])=CC=C1C(=O)NCC1=CC=CC=C1C[N@@H+]1CCCCC1C	REAL300004393715	1	56	0.0	-66.38	418.66	12.85	-53.53
CC1CCCC[N@@H+]1CC1=CC=CC=C1CNC(=O)C1CC2(CC(C(=O)[O-])C2)C1	REAL300004393716	0	60	0.0	-69.61	439.51	12.22	-57.39
CC1CCCC[N@H+]1CC1=CC=CC=C1CNC(=O)C1CC2(CC(C(=O)[O-])C2)C1	REAL300004393716	1	60	0.0	-72.80	444.12	12.31	-60.49
COC1=CC(C(=O)[O-])=NC(C(=O)NCC2=CC=CC=C2C[N@@H+]2CCCCC2C)=C1	REAL300004393717	0	56	0.0	-50.05	429.55	9.91	-40.14
COC1=CC(C(=O)[O-])=NC(C(=O)NCC2=CC=CC=C2C[N@H+]2CCCCC2C)=C1	REAL300004393717	1	56	0.0	-52.54	426.39	8.96	-43.58
CC1CCCC[N@@H+]1CC1=CC=CC=C1CNC(=O)C1=CC=C(C(=O)[O-])N1C	REAL300004393718	0	54	0.0	-65.45	401.13	10.58	-54.87
CC1CCCC[N@H+]1CC1=CC=CC=C1CNC(=O)C1=CC=C(C(=O)[O-])N1C	REAL300004393718	1	54	0.0	-67.93	406.28	10.65	-57.28
CC1CCCC[N@@H+]1CC1=CC=CC=C1CNC(=O)C1(C(=O)[O-])CC=CC1	REAL300004393719	0	54	0.0	-56.63	396.12	10.72	-45.91
CC1CCCC[N@H+]1CC1=CC=CC=C1CNC(=O)C1(C(=O)[O-])CC=CC1	REAL300004393719	1	54	0.0	-60.47	399.98	10.98	-49.49
CC1CCCC[N@@H+]1CC1=CC=CC=C1CNC(=O)C1=CC=C(CCC(=O)[O-])C=C1	REAL300004393720	0	59	0.0	-65.59	442.12	12.94	-52.65
CC1CCCC[N@H+]1CC1=CC=CC=C1CNC(=O)C1=CC=C(CCC(=O)[O-])C=C1	REAL300004393720	1	59	0.0	-65.00	445.18	13.85	-51.15
CC1=NNC(C(=O)NCC2=CC=CC=C2C[N@H+]2CCCCC2C)=C1C(=O)[O-]	REAL300004393721	0	53	0.0	-65.78	394.08	9.18	-56.60
CC1=NNC(C(=O)NCC2=CC=CC=C2C[N@@H+]2CCCCC2C)=C1C(=O)[O-]	REAL300004393721	1	53	0.0	-67.05	397.31	10.10	-56.95
CC1CCCC[N@@H+]1CC1=CC=CC=C1CNC(=O)CC1(CC(=O)[O-])CC1	REAL300004393722	0	56	0.0	-50.51	411.13	11.10	-39.41
CC1CCCC[N@H+]1CC1=CC=CC=C1CNC(=O)CC1(CC(=O)[O-])CC1	REAL300004393722	1	56	0.0	-64.95	414.45	11.87	-53.08
CC1CCCC[N@@H+]1CC1=CC=CC=C1CNC(=O)C1=CSC(C(=O)[O-])=N1	REAL300004393723	0	49	0.0	-52.23	388.21	8.51	-43.72
CC1CCCC[N@H+]1CC1=CC=CC=C1CNC(=O)C1=CSC(C(=O)[O-])=N1	REAL300004393723	1	49	0.0	-49.99	391.43	9.42	-40.57
COC(C(=O)[O-])C(=O)NCC1=CC=CC=C1C[N@@H+]1CCCCC1C	REAL300004393724	0	50	0.0	-56.32	376.86	9.96	-46.36
COC(C(=O)[O-])C(=O)NCC1=CC=CC=C1C[N@H+]1CCCCC1C	REAL300004393724	1	50	0.0	-56.78	374.24	9.10	-47.68
CC1CCCC[N@@H+]1CC1=CC=CC=C1CNC(=O)[C@@]1(C)C[C@H]1C(=O)[O-]	REAL300004393725	0	53	0.0	-72.50	393.85	10.31	-62.19
CC1CCCC[N@H+]1CC1=CC=CC=C1CNC(=O)[C@@]1(C)C[C@H]1C(=O)[O-]	REAL300004393725	1	53	0.0	-80.39	389.62	10.39	-70.00
CC1=C(C(=O)NCC2=CC=CC=C2C[N@H+]2CCCCC2C)C=C(C(=O)[O-])S1	REAL300004393726	0	53	0.0	-56.94	407.80	11.20	-45.74
CC1=C(C(=O)NCC2=CC=CC=C2C[N@@H+]2CCCCC2C)C=C(C(=O)[O-])S1	REAL300004393726	1	53	0.0	-54.86	411.01	12.13	-42.73
CC1=C(C(=O)[O-])C=CC(F)=C1C(=O)NCC1=CC=CC=C1C[N@H+]1CCCCC1C	REAL300004393727	0	56	0.0	-62.42	426.35	11.77	-50.65
CC1=C(C(=O)[O-])C=CC(F)=C1C(=O)NCC1=CC=CC=C1C[N@@H+]1CCCCC1C	REAL300004393727	1	56	0.0	-62.94	426.83	11.84	-51.10
CC1CCCC[N@@H+]1CC1=CC=CC=C1CNC(=O)CCC1=CC=CN=C1C(=O)[O-]	REAL300004393728	0	58	0.0	-73.29	432.24	10.83	-62.46
CC1CCCC[N@H+]1CC1=CC=CC=C1CNC(=O)CCC1=CC=CN=C1C(=O)[O-]	REAL300004393728	1	58	0.0	-73.30	434.37	11.72	-61.58
CC1CCCC[N@@H+]1CC1=CC=CC=C1CNC(=O)C12CC(C(=O)[O-])(C1)CO2	REAL300004393729	0	55	0.0	-59.95	408.79	8.94	-51.01
CC1CCCC[N@H+]1CC1=CC=CC=C1CNC(=O)C12CC(C(=O)[O-])(C1)CO2	REAL300004393729	1	55	0.0	-62.26	413.40	9.04	-53.22
CC(C(=O)[O-])C(=O)NCC1=CC=CC=C1C[N@@H+]1CCCCC1C	REAL300004393730	0	49	0.0	-64.71	363.36	10.89	-53.82
CC(C(=O)[O-])C(=O)NCC1=CC=CC=C1C[N@H+]1CCCCC1C	REAL300004393730	1	49	0.0	-64.24	359.61	10.06	-54.18
CC1CCCC[N@@H+]1CC1=CC=CC=C1CNC(=O)/C=C/C1=CC=C(C(=O)[O-])C=C1	REAL300004393731	0	57	0.0	-71.63	433.05	12.56	-59.07
CC1CCCC[N@H+]1CC1=CC=CC=C1CNC(=O)/C=C/C1=CC=C(C(=O)[O-])C=C1	REAL300004393731	1	57	0.0	-72.73	436.77	13.43	-59.30
CC1CC1(C(=O)[O-])C(=O)NCC1=CC=CC=C1C[N@@H+]1CCCCC1C	REAL300004393732	0	53	0.0	-41.60	389.67	10.72	-30.88
CC1CC1(C(=O)[O-])C(=O)NCC1=CC=CC=C1C[N@H+]1CCCCC1C	REAL300004393732	1	53	0.0	-39.54	386.17	10.58	-28.96
CC1CCCC[N@@H+]1CC1=CC=CC=C1CNC(=O)C1(C(=O)[O-])CC2(CCC2)C1	REAL300004393733	0	60	0.0	-55.99	434.19	12.08	-43.91
CC1CCCC[N@H+]1CC1=CC=CC=C1CNC(=O)C1(C(=O)[O-])CC2(CCC2)C1	REAL300004393733	1	60	0.0	-56.32	434.32	12.16	-44.16
CC1CCCC[N@@H+]1CC1=CC=CC=C1CNC(=O)C1=C(C(=O)[O-])C=NN1C	REAL300004393734	0	53	0.0	-72.83	404.51	8.78	-64.05
CC1CCCC[N@H+]1CC1=CC=CC=C1CNC(=O)C1=C(C(=O)[O-])C=NN1C	REAL300004393734	1	53	0.0	-74.09	409.00	8.86	-65.23
CC1CCCC[N@@H+]1CC1=CC=CC=C1CNC(=O)C1=CC2=C(N1)C(C(=O)[O-])=CO2	REAL300004393735	0	54	0.0	-59.74	415.06	9.52	-50.22
CC1CCCC[N@H+]1CC1=CC=CC=C1CNC(=O)C1=CC2=C(N1)C(C(=O)[O-])=CO2	REAL300004393735	1	54	0.0	-57.83	418.30	10.44	-47.39
CC1=C(C(=O)[O-])C=CC=C1C(=O)NCC1=CC=CC=C1C[N@H+]1CCCCC1C	REAL300004393736	0	56	0.0	-72.18	408.69	11.94	-60.24
CC1=C(C(=O)[O-])C=CC=C1C(=O)NCC1=CC=CC=C1C[N@@H+]1CCCCC1C	REAL300004393736	1	56	0.0	-72.88	412.26	12.82	-60.06
CC1CCCC[N@@H+]1CC1=CC=CC=C1CNC(=O)C=CC1=CC=C(C(=O)[O-])N=C1	REAL300004393737	0	56	0.0	-73.14	428.84	10.78	-62.36
CC1CCCC[N@H+]1CC1=CC=CC=C1CNC(=O)C=CC1=CC=C(C(=O)[O-])N=C1	REAL300004393737	1	56	0.0	-72.54	431.99	11.69	-60.85
C=C1CCC1(C(=O)[O-])C(=O)NCC1=CC=CC=C1C[N@H+]1CCCCC1C	REAL300004393738	0	54	0.0	-40.51	397.52	10.91	-29.60
C=C1CCC1(C(=O)[O-])C(=O)NCC1=CC=CC=C1C[N@@H+]1CCCCC1C	REAL300004393738	1	54	0.0	-43.36	403.76	10.80	-32.56
CC1CCCC[N@@H+]1CC1=CC=CC=C1CNC(=O)C1=CC(C(=O)[O-])=CS1	REAL300004393739	0	50	0.0	-69.48	391.75	10.37	-59.11
CC1CCCC[N@H+]1CC1=CC=CC=C1CNC(=O)C1=CC(C(=O)[O-])=CS1	REAL300004393739	1	50	0.0	-69.07	395.01	11.31	-57.76
CC1CCCC[N@@H+]1CC1=CC=CC=C1CNC(=O)[C@@H]1[C@H]2CC[C@H](O2)[C@@H]1C(=O)[O-]	REAL300004393740	0	58	0.0	-70.36	418.86	9.61	-60.75
CC1CCCC[N@H+]1CC1=CC=CC=C1CNC(=O)[C@@H]1[C@H]2CC[C@H](O2)[C@@H]1C(=O)[O-]	REAL300004393740	1	58	0.0	-72.16	422.24	10.65	-61.51
CC(C)[C@]1(C(=O)NCC2=CC=CC=C2C[N@@H+]2CCCCC2C)C[C@H]1C(=O)[O-]	REAL300004393741	0	59	0.0	-78.81	423.10	11.04	-67.77
CC(C)[C@]1(C(=O)NCC2=CC=CC=C2C[N@H+]2CCCCC2C)C[C@H]1C(=O)[O-]	REAL300004393741	1	59	0.0	-32.34	421.92	11.35	-20.99
CC1=CC(C(=O)[O-])=CC=C1CC(=O)NCC1=CC=CC=C1C[N@H+]1CCCCC1C	REAL300004393742	0	59	0.0	-81.39	446.70	12.82	-68.57
CC1=CC(C(=O)[O-])=CC=C1CC(=O)NCC1=CC=CC=C1C[N@@H+]1CCCCC1C	REAL300004393742	1	59	0.0	-83.77	440.07	13.23	-70.54
CC1CCCC[N@@H+]1CC1=CC=CC=C1CNC(=O)CC1=CC(C(=O)[O-])=CS1	REAL300004393743	0	53	0.0	-71.77	421.54	11.49	-60.28
CC1CCCC[N@H+]1CC1=CC=CC=C1CNC(=O)CC1=CC(C(=O)[O-])=CS1	REAL300004393743	1	53	0.0	-71.75	417.25	12.07	-59.68
CC1CCCC[N@@H+]1CC1=CC=CC=C1CNC(=O)CC1=CC=C(C(=O)[O-])C(F)=C1	REAL300004393744	0	56	0.0	-80.86	427.76	12.08	-68.78
CC1CCCC[N@H+]1CC1=CC=CC=C1CNC(=O)CC1=CC=C(C(=O)[O-])C(F)=C1	REAL300004393744	1	56	0.0	-82.48	430.31	12.95	-69.53
CC1CCCC[N@@H+]1CC1=CC=CC=C1CNC(=O)[C@H]1[C@@H](C(=O)[O-])C1(C)C	REAL300004393745	0	56	0.0	-67.06	405.26	10.90	-56.16
CC1CCCC[N@H+]1CC1=CC=CC=C1CNC(=O)[C@H]1[C@@H](C(=O)[O-])C1(C)C	REAL300004393745	1	56	0.0	-69.62	408.90	11.78	-57.84
CC1CCCC[N@@H+]1CC1=CC=CC=C1CNC(=O)C12CCC(C(=O)[O-])(CC1)CC2	REAL300004393746	0	63	0.0	-69.55	442.13	12.26	-57.29
CC1CCCC[N@H+]1CC1=CC=CC=C1CNC(=O)C12CCC(C(=O)[O-])(CC1)CC2	REAL300004393746	1	63	0.0	-71.59	446.76	12.35	-59.24
C[NH+]1CCN(CC2=CC=C(CNC(=O)C3=CC=C(C(=O)[O-])C=C3)C=C2)CC1	REAL300004393747	0	52	0.0	-72.75	411.94	8.53	-64.22
CN1CC[NH+](CC2=CC=C(CNC(=O)C3=CC=C(C(=O)[O-])C=C3)C=C2)CC1	REAL300004393747	1	52	0.0	-76.12	411.41	8.41	-67.71
C[NH+]1CCN(CC2=CC=C(CNC(=O)C3=CC=CC(OCC(=O)[O-])=C3)C=C2)CC1	REAL300004393748	0	56	0.0	-81.77	443.02	8.80	-72.97
CN1CC[NH+](CC2=CC=C(CNC(=O)C3=CC=CC(OCC(=O)[O-])=C3)C=C2)CC1	REAL300004393748	1	56	0.0	-84.40	442.50	8.68	-75.72
C[NH+]1CCN(CC2=CC=C(CNC(=O)C3=CC=CC(C(=O)[O-])=C3)C=C2)CC1	REAL300004393749	0	52	0.0	-84.54	411.95	8.52	-76.02
CN1CC[NH+](CC2=CC=C(CNC(=O)C3=CC=CC(C(=O)[O-])=C3)C=C2)CC1	REAL300004393749	1	52	0.0	-87.38	411.42	8.40	-78.98
C[NH+]1CCN(CC2=CC=C(CNC(=O)C3=CC=C(C(=O)[O-])S3)C=C2)CC1	REAL300004393750	0	49	0.0	-70.00	406.24	7.69	-62.31
CN1CC[NH+](CC2=CC=C(CNC(=O)C3=CC=C(C(=O)[O-])S3)C=C2)CC1	REAL300004393750	1	49	0.0	-70.20	405.71	7.56	-62.64
C[NH+]1CCN(CC2=CC=C(CNC(=O)C3=CC=CC(C(=O)[O-])=N3)C=C2)CC1	REAL300004393751	0	51	0.0	-69.86	410.06	6.80	-63.06
CN1CC[NH+](CC2=CC=C(CNC(=O)C3=CC=CC(C(=O)[O-])=N3)C=C2)CC1	REAL300004393751	1	51	0.0	-66.63	409.53	6.67	-59.96
C[NH+]1CCN(CC2=CC=C(CNC(=O)CCC3=CC=C(C(=O)[O-])C=C3)C=C2)CC1	REAL300004393752	0	58	0.0	-79.71	458.01	10.02	-69.69
CN1CC[NH+](CC2=CC=C(CNC(=O)CCC3=CC=C(C(=O)[O-])C=C3)C=C2)CC1	REAL300004393752	1	58	0.0	-80.84	457.48	9.89	-70.95
C[NH+]1CCN(CC2=CC=C(CNC(=O)C3=CC=NC(C(=O)[O-])=C3)C=C2)CC1	REAL300004393753	0	51	0.0	-85.84	408.03	6.77	-79.07
CN1CC[NH+](CC2=CC=C(CNC(=O)C3=CC=NC(C(=O)[O-])=C3)C=C2)CC1	REAL300004393753	1	51	0.0	-88.76	407.50	6.64	-82.12
C[NH+]1CCN(CC2=CC=C(CNC(=O)C=CC3=CC=C(C(=O)[O-])C=C3)C=C2)CC1	REAL300004393754	0	56	0.0	-78.74	446.46	9.71	-69.03
CN1CC[NH+](CC2=CC=C(CNC(=O)C=CC3=CC=C(C(=O)[O-])C=C3)C=C2)CC1	REAL300004393754	1	56	0.0	-80.24	445.93	9.59	-70.65
C[NH+]1CCN(CC2=CC=C(CNC(=O)C3=CC=C(C(=O)[O-])O3)C=C2)CC1	REAL300004393755	0	49	0.0	-67.49	398.38	6.92	-60.57
CN1CC[NH+](CC2=CC=C(CNC(=O)C3=CC=C(C(=O)[O-])O3)C=C2)CC1	REAL300004393755	1	49	0.0	-66.21	397.85	6.79	-59.42
C[NH+]1CCN(CC2=CC=C(CNC(=O)CCC3=CC=CC=C3C(=O)[O-])C=C2)CC1	REAL300004393756	0	58	0.0	-77.32	449.46	9.75	-67.57
CN1CC[NH+](CC2=CC=C(CNC(=O)CCC3=CC=CC=C3C(=O)[O-])C=C2)CC1	REAL300004393756	1	58	0.0	-78.22	448.94	9.63	-68.59
C[NH+]1CCN(CC2=CC=C(CNC(=O)CC3=CC=CC(C(=O)[O-])=C3)C=C2)CC1	REAL300004393757	0	55	0.0	-84.81	436.62	9.20	-75.61
CN1CC[NH+](CC2=CC=C(CNC(=O)CC3=CC=CC(C(=O)[O-])=C3)C=C2)CC1	REAL300004393757	1	55	0.0	-87.26	436.09	9.07	-78.19
C[NH+]1CCN(CC2=CC=C(CNC(=O)C3(C(=O)[O-])CC3)C=C2)CC1	REAL300004393758	0	49	0.0	-64.65	383.10	7.16	-57.49
CN1CC[NH+](CC2=CC=C(CNC(=O)C3(C(=O)[O-])CC3)C=C2)CC1	REAL300004393758	1	49	0.0	-63.67	384.07	6.91	-56.76
C[NH+]1CCN(CC2=CC=C(CNC(=O)C3(C(=O)[O-])CC3)C=C2)CC1	REAL300004393759	0	49	0.0	-64.65	383.10	7.16	-57.49
CN1CC[NH+](CC2=CC=C(CNC(=O)C3(C(=O)[O-])CC3)C=C2)CC1	REAL300004393759	1	49	0.0	-63.67	384.07	6.91	-56.76
C[NH+]1CCN(CC2=CC=C(CNC(=O)C3CCCC(C(=O)[O-])C3)C=C2)CC1	REAL300004393760	0	58	0.0	-85.07	431.53	8.59	-76.48
CN1CC[NH+](CC2=CC=C(CNC(=O)C3CCCC(C(=O)[O-])C3)C=C2)CC1	REAL300004393760	1	58	0.0	-85.49	437.53	8.64	-76.85
C[NH+]1CCN(CC2=CC=C(CNC(=O)C3=CC=C(C(=O)[O-])N=C3)C=C2)CC1	REAL300004393761	0	51	0.0	-74.99	407.82	6.75	-68.24
CN1CC[NH+](CC2=CC=C(CNC(=O)C3=CC=C(C(=O)[O-])N=C3)C=C2)CC1	REAL300004393761	1	51	0.0	-75.74	407.29	6.63	-69.11
C[NH+]1CCN(CC2=CC=C(CNC(=O)C3=CC=C(C(=O)[O-])C=N3)C=C2)CC1	REAL300004393762	0	51	0.0	-67.80	409.35	6.79	-61.01
CN1CC[NH+](CC2=CC=C(CNC(=O)C3=CC=C(C(=O)[O-])C=N3)C=C2)CC1	REAL300004393762	1	51	0.0	-67.97	408.82	6.66	-61.31
C[NH+]1CCN(CC2=CC=C(CNC(=O)CC(C)(C)CC(=O)[O-])C=C2)CC1	REAL300004393763	0	57	0.0	-75.33	421.10	7.96	-67.37
CN1CC[NH+](CC2=CC=C(CNC(=O)CC(C)(C)CC(=O)[O-])C=C2)CC1	REAL300004393763	1	57	0.0	-77.06	420.57	7.83	-69.23
C[NH+]1CCN(CC2=CC=C(CNC(=O)C3=CC=C(C(=O)[O-])C=C3F)C=C2)CC1	REAL300004393764	0	52	0.0	-74.49	416.46	8.60	-65.89
CN1CC[NH+](CC2=CC=C(CNC(=O)C3=CC=C(C(=O)[O-])C=C3F)C=C2)CC1	REAL300004393764	1	52	0.0	-76.39	415.93	8.48	-67.91
C[NH+]1CCN(CC2=CC=C(CNC(=O)C3=CN=C(C(=O)[O-])C=N3)C=C2)CC1	REAL300004393765	0	50	0.0	-69.05	404.05	4.76	-64.29
CN1CC[NH+](CC2=CC=C(CNC(=O)C3=CN=C(C(=O)[O-])C=N3)C=C2)CC1	REAL300004393765	1	50	0.0	-69.97	404.40	4.81	-65.16
C[NH+]1CCN(CC2=CC=C(CNC(=O)[C@H]3CC[C@H](C(=O)[O-])CC3)C=C2)CC1	REAL300004393766	0	58	0.0	-75.17	438.07	8.76	-66.41
CN1CC[NH+](CC2=CC=C(CNC(=O)[C@H]3CC[C@H](C(=O)[O-])CC3)C=C2)CC1	REAL300004393766	1	58	0.0	-76.86	437.55	8.64	-68.22
C[NH+]1CCN(CC2=CC=C(CNC(=O)C3CCC(C(=O)[O-])CC3)C=C2)CC1	REAL300004393767	0	58	0.0	-75.16	438.07	8.76	-66.40
CN1CC[NH+](CC2=CC=C(CNC(=O)C3CCC(C(=O)[O-])CC3)C=C2)CC1	REAL300004393767	1	58	0.0	-83.55	429.69	8.46	-75.09
C[NH+]1CCN(CC2=CC=C(CNC(=O)CC3=CC=C(C(=O)[O-])C=C3)C=C2)CC1	REAL300004393768	0	55	0.0	-85.74	436.61	9.21	-76.53
CN1CC[NH+](CC2=CC=C(CNC(=O)CC3=CC=C(C(=O)[O-])C=C3)C=C2)CC1	REAL300004393768	1	55	0.0	-88.24	436.08	9.08	-79.16
C[NH+]1CCN(CC2=CC=C(CNC(=O)CN3C=C(C(=O)[O-])N=N3)C=C2)CC1	REAL300004393769	0	51	0.0	-87.65	413.76	5.18	-82.47
CN1CC[NH+](CC2=CC=C(CNC(=O)CN3C=C(C(=O)[O-])N=N3)C=C2)CC1	REAL300004393769	1	51	0.0	-90.19	413.23	5.06	-85.13
CC1=NC(C(=O)NCC2=CC=C(CN3CC[NH+](C)CC3)C=C2)=CC=C1C(=O)[O-]	REAL300004393770	0	54	0.0	-67.13	424.73	7.14	-59.99
CC1=NC(C(=O)NCC2=CC=C(C[NH+]3CCN(C)CC3)C=C2)=CC=C1C(=O)[O-]	REAL300004393770	1	54	0.0	-67.98	425.08	7.18	-60.80
C[NH+]1CCN(CC2=CC=C(CNC(=O)C3=CC=C(C(=O)[O-])C=C3)C=C2)CC1	REAL300004393771	0	52	0.0	-72.75	411.94	8.53	-64.22
CN1CC[NH+](CC2=CC=C(CNC(=O)C3=CC=C(C(=O)[O-])C=C3)C=C2)CC1	REAL300004393771	1	52	0.0	-76.12	411.41	8.41	-67.71
C[NH+]1CCN(CC2=CC=C(CNC(=O)[C@H]3CC[C@@H](C(=O)[O-])C3)C=C2)CC1	REAL300004393772	0	55	0.0	-82.02	420.40	8.09	-73.93
CN1CC[NH+](CC2=CC=C(CNC(=O)[C@H]3CC[C@@H](C(=O)[O-])C3)C=C2)CC1	REAL300004393772	1	55	0.0	-83.88	419.87	7.95	-75.93
C[NH+]1CCN(CC2=CC=C(CNC(=O)C3=CC=CC(CC(=O)[O-])=C3)C=C2)CC1	REAL300004393773	0	55	0.0	-79.39	434.13	9.29	-70.10
CN1CC[NH+](CC2=CC=C(CNC(=O)C3=CC=CC(CC(=O)[O-])=C3)C=C2)CC1	REAL300004393773	1	55	0.0	-81.88	433.60	9.17	-72.71
C[NH+]1CCN(CC2=CC=C(CNC(=O)C3=C(CC(=O)[O-])OC=C3)C=C2)CC1	REAL300004393774	0	52	0.0	-81.44	414.38	7.43	-74.01
CN1CC[NH+](CC2=CC=C(CNC(=O)C3=C(CC(=O)[O-])OC=C3)C=C2)CC1	REAL300004393774	1	52	0.0	-83.68	413.85	7.31	-76.37
CC1=COC(CC(=O)[O-])=C1C(=O)NCC1=CC=C(CN2CC[NH+](C)CC2)C=C1	REAL300004393775	0	55	0.0	-82.00	441.23	8.06	-73.94
CC1=COC(CC(=O)[O-])=C1C(=O)NCC1=CC=C(C[NH+]2CCN(C)CC2)C=C1	REAL300004393775	1	55	0.0	-82.38	440.70	7.93	-74.45
C[NH+]1CCN(CC2=CC=C(CNC(=O)C3=CC(C(=O)[O-])=CC=N3)C=C2)CC1	REAL300004393776	0	51	0.0	-74.88	408.66	6.64	-68.24
CN1CC[NH+](CC2=CC=C(CNC(=O)C3=CC(C(=O)[O-])=CC=N3)C=C2)CC1	REAL300004393776	1	51	0.0	-77.12	409.01	6.68	-70.44
C[NH+]1CCN(CC2=CC=C(CNC(=O)C34CC(C(=O)[O-])(C3)C4)C=C2)CC1	REAL300004393777	0	53	0.0	-73.40	414.49	7.93	-65.47
CN1CC[NH+](CC2=CC=C(CNC(=O)C34CC(C(=O)[O-])(C3)C4)C=C2)CC1	REAL300004393777	1	53	0.0	-74.84	414.85	7.97	-66.87
C[NH+]1CCN(CC2=CC=C(CNC(=O)C3(C(=O)[O-])CCC3)C=C2)CC1	REAL300004393778	0	52	0.0	-67.97	398.76	7.51	-60.46
CN1CC[NH+](CC2=CC=C(CNC(=O)C3(C(=O)[O-])CCC3)C=C2)CC1	REAL300004393778	1	52	0.0	-64.10	398.22	7.39	-56.71
C[NH+]1CCN(CC2=CC=C(CNC(=O)C(C)(C)C(=O)[O-])C=C2)CC1	REAL300004393779	0	51	0.0	-81.50	391.83	7.72	-73.78
CN1CC[NH+](CC2=CC=C(CNC(=O)C(C)(C)C(=O)[O-])C=C2)CC1	REAL300004393779	1	51	0.0	-83.53	391.30	7.61	-75.92
C[NH+]1CCN(CC2=CC=C(CNC(=O)CC3CCC(C(=O)[O-])CC3)C=C2)CC1	REAL300004393780	0	61	0.0	-81.64	456.74	9.46	-72.18
CN1CC[NH+](CC2=CC=C(CNC(=O)CC3CCC(C(=O)[O-])CC3)C=C2)CC1	REAL300004393780	1	61	0.0	-83.60	456.23	9.33	-74.27
C[NH+]1CCN(CC2=CC=C(CNC(=O)C34CCC(C(=O)[O-])(CC3)C4)C=C2)CC1	REAL300004393781	0	59	0.0	-82.09	446.04	8.92	-73.17
CN1CC[NH+](CC2=CC=C(CNC(=O)C34CCC(C(=O)[O-])(CC3)C4)C=C2)CC1	REAL300004393781	1	59	0.0	-84.50	445.60	8.80	-75.70
C[NH+]1CCN(CC2=CC=C(CNC(=O)C34CCC(C(=O)[O-])(CC3)CC4)C=C2)CC1	REAL300004393782	0	62	0.0	-76.06	455.51	9.43	-66.63
CN1CC[NH+](CC2=CC=C(CNC(=O)C34CCC(C(=O)[O-])(CC3)CC4)C=C2)CC1	REAL300004393782	1	62	0.0	-77.38	454.98	9.30	-68.08
C[NH+]1CCN(CC2=CC=C(CNC(=O)CC(C)(C)CC(=O)[O-])C=C2)CC1	REAL300004393783	0	57	0.0	-75.33	421.10	7.96	-67.37
CN1CC[NH+](CC2=CC=C(CNC(=O)CC(C)(C)CC(=O)[O-])C=C2)CC1	REAL300004393783	1	57	0.0	-77.06	420.57	7.83	-69.23
C[NH+]1CCN(CC2=CC=C(CNC(=O)CCCC(=O)[O-])C=C2)CC1	REAL300004393784	0	51	0.0	-79.19	398.75	7.13	-72.06
CN1CC[NH+](CC2=CC=C(CNC(=O)CCCC(=O)[O-])C=C2)CC1	REAL300004393784	1	51	0.0	-80.87	398.22	7.01	-73.86
CC(CC(=O)[O-])CC(=O)NCC1=CC=C(CN2CC[NH+](C)CC2)C=C1	REAL300004393785	0	54	0.0	-77.73	411.35	7.58	-70.15
CC(CC(=O)[O-])CC(=O)NCC1=CC=C(C[NH+]2CCN(C)CC2)C=C1	REAL300004393785	1	54	0.0	-79.42	410.82	7.45	-71.97
C[NH+]1CCN(CC2=CC=C(CNC(=O)C3=NOC(C(=O)[O-])=C3)C=C2)CC1	REAL300004393786	0	48	0.0	-66.06	392.81	6.09	-59.97
CN1CC[NH+](CC2=CC=C(CNC(=O)C3=NOC(C(=O)[O-])=C3)C=C2)CC1	REAL300004393786	1	48	0.0	-66.68	392.28	5.97	-60.71
C[NH+]1CCN(CC2=CC=C(CNC(=O)C3(C(=O)[O-])CCCC3)C=C2)CC1	REAL300004393787	0	55	0.0	-67.76	415.22	8.03	-59.73
CN1CC[NH+](CC2=CC=C(CNC(=O)C3(C(=O)[O-])CCCC3)C=C2)CC1	REAL300004393787	1	55	0.0	-68.17	415.58	8.08	-60.09
CC1=C(C(=O)NCC2=CC=C(CN3CC[NH+](C)CC3)C=C2)C=C(C(=O)[O-])O1	REAL300004393788	0	52	0.0	-70.88	415.08	7.68	-63.20
CC1=C(C(=O)NCC2=CC=C(C[NH+]3CCN(C)CC3)C=C2)C=C(C(=O)[O-])O1	REAL300004393788	1	52	0.0	-70.23	414.55	7.55	-62.68
CC1=C(C(=O)[O-])OC(C(=O)NCC2=CC=C(CN3CC[NH+](C)CC3)C=C2)=C1	REAL300004393789	0	52	0.0	-67.63	415.42	7.33	-60.30
CC1=C(C(=O)[O-])OC(C(=O)NCC2=CC=C(C[NH+]3CCN(C)CC3)C=C2)=C1	REAL300004393789	1	52	0.0	-66.64	415.77	7.37	-59.27
C[NH+]1CCN(CC2=CC=C(CNC(=O)CN3C=C(C(=O)[O-])C=N3)C=C2)CC1	REAL300004393790	0	52	0.0	-84.21	418.68	6.67	-77.54
CN1CC[NH+](CC2=CC=C(CNC(=O)CN3C=C(C(=O)[O-])C=N3)C=C2)CC1	REAL300004393790	1	52	0.0	-86.55	418.16	6.55	-80.00
C[NH+]1CCN(CC2=CC=C(CNC(=O)C3=CC=C(C=CC(=O)[O-])O3)C=C2)CC1	REAL300004393791	0	53	0.0	-70.06	431.50	8.11	-61.95
CN1CC[NH+](CC2=CC=C(CNC(=O)C3=CC=C(C=CC(=O)[O-])O3)C=C2)CC1	REAL300004393791	1	53	0.0	-68.38	430.97	7.98	-60.40
C[NH+]1CCN(CC2=CC=C(CNC(=O)C3(C(=O)[O-])CC4(CCC4)C3)C=C2)CC1	REAL300004393792	0	59	0.0	-65.56	442.20	9.06	-56.50
CN1CC[NH+](CC2=CC=C(CNC(=O)C3(C(=O)[O-])CC4(CCC4)C3)C=C2)CC1	REAL300004393792	1	59	0.0	-65.35	442.55	9.10	-56.25
C[NH+]1CCN(CC2=CC=C(CNC(=O)C3=CC=C(OCC(=O)[O-])C=C3)C=C2)CC1	REAL300004393793	0	56	0.0	-73.13	442.95	8.81	-64.32
CN1CC[NH+](CC2=CC=C(CNC(=O)C3=CC=C(OCC(=O)[O-])C=C3)C=C2)CC1	REAL300004393793	1	56	0.0	-76.09	442.42	8.69	-67.40
C[NH+]1CCN(CC2=CC=C(CNC(=O)CCSCC(=O)[O-])C=C2)CC1	REAL300004393794	0	52	0.0	-73.69	421.78	7.72	-65.97
CN1CC[NH+](CC2=CC=C(CNC(=O)CCSCC(=O)[O-])C=C2)CC1	REAL300004393794	1	52	0.0	-75.03	421.25	7.60	-67.43
C[NH+]1CCN(CC2=CC=C(CNC(=O)C3=CC=C(C(=O)[O-])C=N3)C=C2)CC1	REAL300004393795	0	51	0.0	-67.80	409.35	6.79	-61.01
CN1CC[NH+](CC2=CC=C(CNC(=O)C3=CC=C(C(=O)[O-])C=N3)C=C2)CC1	REAL300004393795	1	51	0.0	-67.97	408.82	6.66	-61.31
C[NH+]1CCN(CC2=CC=C(CNC(=O)COCC(=O)[O-])C=C2)CC1	REAL300004393796	0	49	0.0	-81.56	390.88	6.38	-75.18
CN1CC[NH+](CC2=CC=C(CNC(=O)COCC(=O)[O-])C=C2)CC1	REAL300004393796	1	49	0.0	-83.34	390.35	6.26	-77.08
CN1N=C(C(=O)[O-])C=C1C(=O)NCC1=CC=C(CN2CC[NH+](C)CC2)C=C1	REAL300004393797	0	52	0.0	-74.47	413.50	6.02	-68.45
CN1N=C(C(=O)[O-])C=C1C(=O)NCC1=CC=C(C[NH+]2CCN(C)CC2)C=C1	REAL300004393797	1	52	0.0	-74.34	413.36	6.06	-68.28
C[C@@H]1C[C@H](C(=O)NCC2=CC=C(CN3CC[NH+](C)CC3)C=C2)O[C@H]1C(=O)[O-]	REAL300004393798	0	56	0.0	-81.80	434.27	8.04	-73.76
C[C@@H]1C[C@H](C(=O)NCC2=CC=C(C[NH+]3CCN(C)CC3)C=C2)O[C@H]1C(=O)[O-]	REAL300004393798	1	56	0.0	-84.03	433.82	7.92	-76.11
C[NH+]1CCN(CC2=CC=C(CNC(=O)C(C)(C)CCC(=O)[O-])C=C2)CC1	REAL300004393799	0	57	0.0	-80.48	429.91	8.07	-72.41
CN1CC[NH+](CC2=CC=C(CNC(=O)C(C)(C)CCC(=O)[O-])C=C2)CC1	REAL300004393799	1	57	0.0	-82.66	429.38	7.95	-74.71
C[NH+]1CCN(CC2=CC=C(CNC(=O)C3=CC=C(CC(=O)[O-])C=C3)C=C2)CC1	REAL300004393800	0	55	0.0	-72.28	434.13	9.30	-62.98
CN1CC[NH+](CC2=CC=C(CNC(=O)C3=CC=C(CC(=O)[O-])C=C3)C=C2)CC1	REAL300004393800	1	55	0.0	-74.54	433.60	9.18	-65.36
C[NH+]1CCN(CC2=CC=C(CNC(=O)C3=CC=C(C=CC(=O)[O-])C=C3)C=C2)CC1	REAL300004393801	0	56	0.0	-73.93	444.03	9.81	-64.12
CN1CC[NH+](CC2=CC=C(CNC(=O)C3=CC=C(C=CC(=O)[O-])C=C3)C=C2)CC1	REAL300004393801	1	56	0.0	-77.34	443.49	9.69	-67.65
C[NH+]1CCN(CC2=CC=C(CNC(=O)C=CC3=CC(C(=O)[O-])=CO3)C=C2)CC1	REAL300004393802	0	53	0.0	-76.07	431.01	7.96	-68.11
CN1CC[NH+](CC2=CC=C(CNC(=O)C=CC3=CC(C(=O)[O-])=CO3)C=C2)CC1	REAL300004393802	1	53	0.0	-77.66	430.49	7.84	-69.82
C[NH+]1CCN(CC2=CC=C(CNC(=O)C3=CC=CC=C3CCC(=O)[O-])C=C2)CC1	REAL300004393803	0	58	0.0	-84.93	446.93	10.06	-74.87
CN1CC[NH+](CC2=CC=C(CNC(=O)C3=CC=CC=C3CCC(=O)[O-])C=C2)CC1	REAL300004393803	1	58	0.0	-87.27	446.40	9.93	-77.34
C[NH+]1CCN(CC2=CC=C(CNC(=O)C=CC3=CC=C(C(=O)[O-])O3)C=C2)CC1	REAL300004393804	0	53	0.0	-73.46	432.55	8.33	-65.13
CN1CC[NH+](CC2=CC=C(CNC(=O)C=CC3=CC=C(C(=O)[O-])O3)C=C2)CC1	REAL300004393804	1	53	0.0	-73.39	432.02	8.20	-65.19
C[NH+]1CCN(CC2=CC=C(CNC(=O)[C@H]3CC[C@@H](C(=O)[O-])C3)C=C2)CC1	REAL300004393805	0	55	0.0	-82.02	420.40	8.09	-73.93
CN1CC[NH+](CC2=CC=C(CNC(=O)[C@H]3CC[C@@H](C(=O)[O-])C3)C=C2)CC1	REAL300004393805	1	55	0.0	-83.88	419.87	7.95	-75.93
CC1=CC=C(C(=O)NCC2=CC=C(CN3CC[NH+](C)CC3)C=C2)C=C1C(=O)[O-]	REAL300004393806	0	55	0.0	-85.77	432.00	9.15	-76.62
CC1=CC=C(C(=O)NCC2=CC=C(C[NH+]3CCN(C)CC3)C=C2)C=C1C(=O)[O-]	REAL300004393806	1	55	0.0	-87.03	427.41	8.94	-78.09
C[NH+]1CCN(CC2=CC=C(CNC(=O)C3=CN=CC(C(=O)[O-])=C3)C=C2)CC1	REAL300004393807	0	51	0.0	-76.42	407.11	6.74	-69.68
CN1CC[NH+](CC2=CC=C(CNC(=O)C3=CN=CC(C(=O)[O-])=C3)C=C2)CC1	REAL300004393807	1	51	0.0	-78.69	406.58	6.62	-72.07
CC1=NC=C(C(=O)[O-])C=C1C(=O)NCC1=CC=C(CN2CC[NH+](C)CC2)C=C1	REAL300004393808	0	54	0.0	-65.60	422.51	7.22	-58.38
CC1=NC=C(C(=O)[O-])C=C1C(=O)NCC1=CC=C(C[NH+]2CCN(C)CC2)C=C1	REAL300004393808	1	54	0.0	-64.20	422.86	7.27	-56.93
C[NH+]1CCN(CC2=CC=C(CNC(=O)CN3C=CC(C(=O)[O-])=N3)C=C2)CC1	REAL300004393809	0	52	0.0	-97.40	418.02	6.70	-90.70
CN1CC[NH+](CC2=CC=C(CNC(=O)CN3C=CC(C(=O)[O-])=N3)C=C2)CC1	REAL300004393809	1	52	0.0	-98.13	417.49	6.57	-91.56
C[NH+]1CCN(CC2=CC=C(CNC(=O)CCCN3C=CC(C(=O)[O-])=N3)C=C2)CC1	REAL300004393810	0	58	0.0	-95.72	461.63	8.07	-87.65
CN1CC[NH+](CC2=CC=C(CNC(=O)CCCN3C=CC(C(=O)[O-])=N3)C=C2)CC1	REAL300004393810	1	58	0.0	-97.79	461.10	7.94	-89.85
C[NH+]1CCN(CC2=CC=C(CNC(=O)[C@H]3CC[C@H]3C(=O)[O-])C=C2)CC1	REAL300004393811	0	52	0.0	-77.00	400.51	7.39	-69.61
CN1CC[NH+](CC2=CC=C(CNC(=O)[C@H]3CC[C@H]3C(=O)[O-])C=C2)CC1	REAL300004393811	1	52	0.0	-75.10	399.98	7.27	-67.83
C[NH+]1CCN(CC2=CC=C(CNC(=O)[C@H]3CC[C@@H](CCC(=O)[O-])O3)C=C2)CC1	REAL300004393812	0	59	0.0	-83.93	455.68	8.44	-75.49
CN1CC[NH+](CC2=CC=C(CNC(=O)[C@H]3CC[C@@H](CCC(=O)[O-])O3)C=C2)CC1	REAL300004393812	1	59	0.0	-86.40	455.02	8.32	-78.08
C[NH+]1CCN(CC2=CC=C(CNC(=O)CC[C@@H]3C[C@H](C(=O)[O-])CO3)C=C2)CC1	REAL300004393813	0	59	0.0	-77.20	454.74	7.33	-69.87
CN1CC[NH+](CC2=CC=C(CNC(=O)CC[C@@H]3C[C@H](C(=O)[O-])CO3)C=C2)CC1	REAL300004393813	1	59	0.0	-78.60	454.22	7.20	-71.40
C[NH+]1CCN(CC2=CC=C(CNC(=O)[C@H]3CC[C@H]3C(=O)[O-])C=C2)CC1	REAL300004393814	0	52	0.0	-77.00	400.51	7.39	-69.61
CN1CC[NH+](CC2=CC=C(CNC(=O)[C@H]3CC[C@H]3C(=O)[O-])C=C2)CC1	REAL300004393814	1	52	0.0	-75.10	399.98	7.27	-67.83
C[NH+]1CCN(CC2=CC=C(CNC(=O)[C@H]3C[C@H]3C(=O)[O-])C=C2)CC1	REAL300004393815	0	49	0.0	-82.26	385.00	6.84	-75.42
CN1CC[NH+](CC2=CC=C(CNC(=O)[C@H]3C[C@H]3C(=O)[O-])C=C2)CC1	REAL300004393815	1	49	0.0	-85.36	384.96	6.81	-78.55
CC1=C(C(=O)NCC2=CC=C(CN3CC[NH+](C)CC3)C=C2)OC(C(=O)[O-])=C1	REAL300004393816	0	52	0.0	-67.50	415.30	7.43	-60.07
CC1=C(C(=O)NCC2=CC=C(C[NH+]3CCN(C)CC3)C=C2)OC(C(=O)[O-])=C1	REAL300004393816	1	52	0.0	-66.46	415.65	7.47	-58.99
C[NH+]1CCN(CC2=CC=C(CNC(=O)[C@@H]3C4C=CC(CC4)[C@@H]3C(=O)[O-])C=C2)CC1	REAL300004393817	0	60	0.0	-78.54	443.57	9.59	-68.95
CN1CC[NH+](CC2=CC=C(CNC(=O)[C@@H]3C4C=CC(CC4)[C@@H]3C(=O)[O-])C=C2)CC1	REAL300004393817	1	60	0.0	-76.09	443.05	9.46	-66.63
CCC(C(=O)[O-])C(=O)NCC1=CC=C(CN2CC[NH+](C)CC2)C=C1	REAL300004393818	0	51	0.0	-65.40	391.55	7.06	-58.34
CCC(C(=O)[O-])C(=O)NCC1=CC=C(C[NH+]2CCN(C)CC2)C=C1	REAL300004393818	1	51	0.0	-67.15	396.20	6.84	-60.31
CC(C)C(C(=O)[O-])C(=O)NCC1=CC=C(CN2CC[NH+](C)CC2)C=C1	REAL300004393819	0	54	0.0	-66.34	406.51	7.46	-58.88
CC(C)C(C(=O)[O-])C(=O)NCC1=CC=C(C[NH+]2CCN(C)CC2)C=C1	REAL300004393819	1	54	0.0	-67.20	412.28	7.41	-59.79
C[NH+]1CCN(CC2=CC=C(CNC(=O)[C@H]3CCCC[C@H]3C(=O)[O-])C=C2)CC1	REAL300004393820	0	58	0.0	-81.65	425.31	9.29	-72.36
CN1CC[NH+](CC2=CC=C(CNC(=O)[C@H]3CCCC[C@H]3C(=O)[O-])C=C2)CC1	REAL300004393820	1	58	0.0	-83.76	424.78	9.16	-74.60
C[NH+]1CCN(CC2=CC=C(CNC(=O)[C@@H]3C[C@H]3C(=O)[O-])C=C2)CC1	REAL300004393822	0	49	0.0	-74.35	388.31	7.05	-67.30
CN1CC[NH+](CC2=CC=C(CNC(=O)[C@@H]3C[C@H]3C(=O)[O-])C=C2)CC1	REAL300004393822	1	49	0.0	-75.03	387.79	6.93	-68.10
C[NH+]1CCN(CC2=CC=C(CNC(=O)C3CC4(CC4C(=O)[O-])C3)C=C2)CC1	REAL300004393823	0	56	0.0	-77.22	435.72	8.94	-68.28
CN1CC[NH+](CC2=CC=C(CNC(=O)C3CC4(CC4C(=O)[O-])C3)C=C2)CC1	REAL300004393823	1	56	0.0	-89.15	429.37	9.55	-79.60
C[NH+]1CCN(CC2=CC=C(CNC(=O)[C@H]3C[C@@H](C(=O)[O-])C3)C=C2)CC1	REAL300004393824	0	52	0.0	-79.34	403.73	7.51	-71.83
CN1CC[NH+](CC2=CC=C(CNC(=O)[C@H]3C[C@@H](C(=O)[O-])C3)C=C2)CC1	REAL300004393824	1	52	0.0	-81.26	403.16	7.39	-73.87
CC(C)[C@@]1(C(=O)[O-])C[C@@H]1C(=O)NCC1=CC=C(CN2CC[NH+](C)CC2)C=C1	REAL300004393825	0	58	0.0	-84.42	445.20	9.58	-74.84
CC(C)[C@@]1(C(=O)[O-])C[C@@H]1C(=O)NCC1=CC=C(C[NH+]2CCN(C)CC2)C=C1	REAL300004393825	1	58	0.0	-84.56	444.62	9.47	-75.09
CC1=CC=C(C(=O)[O-])C=C1C(=O)NCC1=CC=C(CN2CC[NH+](C)CC2)C=C1	REAL300004393826	0	55	0.0	-69.16	427.99	9.20	-59.96
CC1=CC=C(C(=O)[O-])C=C1C(=O)NCC1=CC=C(C[NH+]2CCN(C)CC2)C=C1	REAL300004393826	1	55	0.0	-66.84	427.45	9.07	-57.77
C[NH+]1CCN(CC2=CC=C(CNC(=O)C3CC(C)(C(=O)[O-])C3)C=C2)CC1	REAL300004393827	0	55	0.0	-70.81	421.11	7.93	-62.88
CN1CC[NH+](CC2=CC=C(CNC(=O)C3CC(C)(C(=O)[O-])C3)C=C2)CC1	REAL300004393827	1	55	0.0	-70.71	420.58	7.81	-62.90
C[NH+]1CCN(CC2=CC=C(CNC(=O)C3=C(C(=O)[O-])SC=C3)C=C2)CC1	REAL300004393828	0	49	0.0	-85.88	398.84	8.30	-77.58
CN1CC[NH+](CC2=CC=C(CNC(=O)C3=C(C(=O)[O-])SC=C3)C=C2)CC1	REAL300004393828	1	49	0.0	-88.66	398.49	8.36	-80.30
C[NH+]1CCN(CC2=CC=C(CNC(=O)C3=CC(C(=O)[O-])=NN3)C=C2)CC1	REAL300004393829	0	49	0.0	-78.68	395.81	4.94	-73.74
CN1CC[NH+](CC2=CC=C(CNC(=O)C3=CC(C(=O)[O-])=NN3)C=C2)CC1	REAL300004393829	1	49	0.0	-80.58	395.28	4.81	-75.77
CC1=C(C(=O)[O-])C=NC=C1C(=O)NCC1=CC=C(CN2CC[NH+](C)CC2)C=C1	REAL300004393830	0	54	0.0	-74.28	417.58	7.29	-66.99
CC1=C(C(=O)[O-])C=NC=C1C(=O)NCC1=CC=C(C[NH+]2CCN(C)CC2)C=C1	REAL300004393830	1	54	0.0	-76.29	417.05	7.16	-69.13
CCCC(C(=O)[O-])C(=O)NCC1=CC=C(CN2CC[NH+](C)CC2)C=C1	REAL300004393831	0	54	0.0	-69.55	418.24	7.75	-61.80
CCCC(C(=O)[O-])C(=O)NCC1=CC=C(C[NH+]2CCN(C)CC2)C=C1	REAL300004393831	1	54	0.0	-64.73	411.39	7.79	-56.94
CC1=CC(C(=O)[O-])=CC=C1C(=O)NCC1=CC=C(CN2CC[NH+](C)CC2)C=C1	REAL300004393832	0	55	0.0	-74.72	427.96	9.20	-65.52
CC1=CC(C(=O)[O-])=CC=C1C(=O)NCC1=CC=C(C[NH+]2CCN(C)CC2)C=C1	REAL300004393832	1	55	0.0	-75.91	427.43	9.08	-66.83
C[NH+]1CCN(CC2=CC=C(CNC(=O)C3CC4(CC(C(=O)[O-])C4)C3)C=C2)CC1	REAL300004393833	0	59	0.0	-77.50	452.87	9.38	-68.12
CN1CC[NH+](CC2=CC=C(CNC(=O)C3CC4(CC(C(=O)[O-])C4)C3)C=C2)CC1	REAL300004393833	1	59	0.0	-79.79	452.35	9.26	-70.53
COC1=CC(C(=O)[O-])=NC(C(=O)NCC2=CC=C(CN3CC[NH+](C)CC3)C=C2)=C1	REAL300004393834	0	55	0.0	-67.02	438.91	5.95	-61.07
COC1=CC(C(=O)[O-])=NC(C(=O)NCC2=CC=C(C[NH+]3CCN(C)CC3)C=C2)=C1	REAL300004393834	1	55	0.0	-64.58	439.26	5.99	-58.59
CN1C(C(=O)[O-])=CC=C1C(=O)NCC1=CC=C(CN2CC[NH+](C)CC2)C=C1	REAL300004393835	0	53	0.0	-74.88	413.68	7.57	-67.31
CN1C(C(=O)[O-])=CC=C1C(=O)NCC1=CC=C(C[NH+]2CCN(C)CC2)C=C1	REAL300004393835	1	53	0.0	-77.10	414.03	7.61	-69.49
C[NH+]1CCN(CC2=CC=C(CNC(=O)C3(C(=O)[O-])CC=CC3)C=C2)CC1	REAL300004393836	0	53	0.0	-70.09	408.43	8.05	-62.04
CN1CC[NH+](CC2=CC=C(CNC(=O)C3(C(=O)[O-])CC=CC3)C=C2)CC1	REAL300004393836	1	53	0.0	-66.56	407.89	7.93	-58.63
C[NH+]1CCN(CC2=CC=C(CNC(=O)C3=CC=C(CCC(=O)[O-])C=C3)C=C2)CC1	REAL300004393837	0	58	0.0	-73.22	455.53	10.11	-63.11
CN1CC[NH+](CC2=CC=C(CNC(=O)C3=CC=C(CCC(=O)[O-])C=C3)C=C2)CC1	REAL300004393837	1	58	0.0	-75.78	455.00	9.98	-65.80
CC1=NNC(C(=O)NCC2=CC=C(CN3CC[NH+](C)CC3)C=C2)=C1C(=O)[O-]	REAL300004393838	0	52	0.0	-80.97	407.49	6.34	-74.63
CC1=NNC(C(=O)NCC2=CC=C(C[NH+]3CCN(C)CC3)C=C2)=C1C(=O)[O-]	REAL300004393838	1	52	0.0	-82.98	406.96	6.21	-76.77
C[NH+]1CCN(CC2=CC=C(CNC(=O)CC3(CC(=O)[O-])CC3)C=C2)CC1	REAL300004393839	0	55	0.0	-74.65	423.49	8.27	-66.38
CN1CC[NH+](CC2=CC=C(CNC(=O)CC3(CC(=O)[O-])CC3)C=C2)CC1	REAL300004393839	1	55	0.0	-74.07	422.97	8.14	-65.93
C[NH+]1CCN(CC2=CC=C(CNC(=O)C3=CSC(C(=O)[O-])=N3)C=C2)CC1	REAL300004393840	0	48	0.0	-65.99	400.73	5.49	-60.50
CN1CC[NH+](CC2=CC=C(CNC(=O)C3=CSC(C(=O)[O-])=N3)C=C2)CC1	REAL300004393840	1	48	0.0	-64.31	401.09	5.54	-58.77
COC(C(=O)[O-])C(=O)NCC1=CC=C(CN2CC[NH+](C)CC2)C=C1	REAL300004393841	0	49	0.0	-70.97	388.00	6.23	-64.74
COC(C(=O)[O-])C(=O)NCC1=CC=C(C[NH+]2CCN(C)CC2)C=C1	REAL300004393841	1	49	0.0	-69.22	387.45	6.11	-63.11
C[NH+]1CCN(CC2=CC=C(CNC(=O)[C@@]3(C)C[C@H]3C(=O)[O-])C=C2)CC1	REAL300004393842	0	52	0.0	-72.10	407.87	7.57	-64.53
CN1CC[NH+](CC2=CC=C(CNC(=O)[C@@]3(C)C[C@H]3C(=O)[O-])C=C2)CC1	REAL300004393842	1	52	0.0	-71.54	407.36	7.44	-64.10
CC1=C(C(=O)NCC2=CC=C(CN3CC[NH+](C)CC3)C=C2)C=C(C(=O)[O-])S1	REAL300004393843	0	52	0.0	-69.14	422.37	8.38	-60.76
CC1=C(C(=O)NCC2=CC=C(C[NH+]3CCN(C)CC3)C=C2)C=C(C(=O)[O-])S1	REAL300004393843	1	52	0.0	-67.52	421.84	8.25	-59.27
CC1=C(C(=O)[O-])C=CC(F)=C1C(=O)NCC1=CC=C(CN2CC[NH+](C)CC2)C=C1	REAL300004393844	0	55	0.0	-70.59	439.73	8.92	-61.67
CC1=C(C(=O)[O-])C=CC(F)=C1C(=O)NCC1=CC=C(C[NH+]2CCN(C)CC2)C=C1	REAL300004393844	1	55	0.0	-69.72	435.34	8.68	-61.04
C[NH+]1CCN(CC2=CC=C(CNC(=O)CCC3=CC=CN=C3C(=O)[O-])C=C2)CC1	REAL300004393845	0	57	0.0	-83.06	445.50	7.99	-75.07
CN1CC[NH+](CC2=CC=C(CNC(=O)CCC3=CC=CN=C3C(=O)[O-])C=C2)CC1	REAL300004393845	1	57	0.0	-82.37	444.98	7.86	-74.51
C[NH+]1CCN(CC2=CC=C(CNC(=O)C34CC(C(=O)[O-])(C3)CO4)C=C2)CC1	REAL300004393846	0	54	0.0	-70.53	421.75	6.11	-64.42
CN1CC[NH+](CC2=CC=C(CNC(=O)C34CC(C(=O)[O-])(C3)CO4)C=C2)CC1	REAL300004393846	1	54	0.0	-71.65	421.22	5.99	-65.66
CC(C(=O)[O-])C(=O)NCC1=CC=C(CN2CC[NH+](C)CC2)C=C1	REAL300004393847	0	48	0.0	-79.44	373.02	7.22	-72.22
CC(C(=O)[O-])C(=O)NCC1=CC=C(C[NH+]2CCN(C)CC2)C=C1	REAL300004393847	1	48	0.0	-81.10	372.51	7.09	-74.01
C[NH+]1CCN(CC2=CC=C(CNC(=O)/C=C/C3=CC=C(C(=O)[O-])C=C3)C=C2)CC1	REAL300004393848	0	56	0.0	-78.73	446.47	9.71	-69.02
CN1CC[NH+](CC2=CC=C(CNC(=O)/C=C/C3=CC=C(C(=O)[O-])C=C3)C=C2)CC1	REAL300004393848	1	56	0.0	-80.28	445.93	9.59	-70.69
CC1CC1(C(=O)[O-])C(=O)NCC1=CC=C(CN2CC[NH+](C)CC2)C=C1	REAL300004393849	0	52	0.0	-66.66	402.70	7.70	-58.96
CC1CC1(C(=O)[O-])C(=O)NCC1=CC=C(C[NH+]2CCN(C)CC2)C=C1	REAL300004393849	1	52	0.0	-62.79	397.90	7.67	-55.12
C[NH+]1CCN(CC2=CC=C(CNC(=O)C3(C(=O)[O-])CC4(CCC4)C3)C=C2)CC1	REAL300004393850	0	59	0.0	-65.56	442.20	9.06	-56.50
CN1CC[NH+](CC2=CC=C(CNC(=O)C3(C(=O)[O-])CC4(CCC4)C3)C=C2)CC1	REAL300004393850	1	59	0.0	-65.35	442.55	9.10	-56.25
CN1N=CC(C(=O)[O-])=C1C(=O)NCC1=CC=C(CN2CC[NH+](C)CC2)C=C1	REAL300004393851	0	52	0.0	-76.88	417.03	5.78	-71.10
CN1N=CC(C(=O)[O-])=C1C(=O)NCC1=CC=C(C[NH+]2CCN(C)CC2)C=C1	REAL300004393851	1	52	0.0	-78.99	417.39	5.82	-73.17
C[NH+]1CCN(CC2=CC=C(CNC(=O)C3=CC4=C(N3)C(C(=O)[O-])=CO4)C=C2)CC1	REAL300004393852	0	53	0.0	-70.25	428.47	6.67	-63.58
CN1CC[NH+](CC2=CC=C(CNC(=O)C3=CC4=C(N3)C(C(=O)[O-])=CO4)C=C2)CC1	REAL300004393852	1	53	0.0	-68.98	427.94	6.55	-62.43
CC1=C(C(=O)[O-])C=CC=C1C(=O)NCC1=CC=C(CN2CC[NH+](C)CC2)C=C1	REAL300004393853	0	55	0.0	-81.37	422.10	9.08	-72.29
CC1=C(C(=O)[O-])C=CC=C1C(=O)NCC1=CC=C(C[NH+]2CCN(C)CC2)C=C1	REAL300004393853	1	55	0.0	-83.98	421.57	8.96	-75.02
C[NH+]1CCN(CC2=CC=C(CNC(=O)C=CC3=CC=C(C(=O)[O-])N=C3)C=C2)CC1	REAL300004393854	0	55	0.0	-80.37	442.24	7.94	-72.43
CN1CC[NH+](CC2=CC=C(CNC(=O)C=CC3=CC=C(C(=O)[O-])N=C3)C=C2)CC1	REAL300004393854	1	55	0.0	-81.64	441.71	7.81	-73.83
C=C1CCC1(C(=O)[O-])C(=O)NCC1=CC=C(CN2CC[NH+](C)CC2)C=C1	REAL300004393855	0	53	0.0	-65.77	412.13	7.99	-57.78
C=C1CCC1(C(=O)[O-])C(=O)NCC1=CC=C(C[NH+]2CCN(C)CC2)C=C1	REAL300004393855	1	53	0.0	-66.61	412.80	7.77	-58.84
C[NH+]1CCN(CC2=CC=C(CNC(=O)C3=CC(C(=O)[O-])=CS3)C=C2)CC1	REAL300004393856	0	49	0.0	-79.94	405.16	7.53	-72.41
CN1CC[NH+](CC2=CC=C(CNC(=O)C3=CC(C(=O)[O-])=CS3)C=C2)CC1	REAL300004393856	1	49	0.0	-82.28	404.63	7.40	-74.88
C[NH+]1CCN(CC2=CC=C(CNC(=O)[C@@H]3[C@H]4CC[C@H](O4)[C@@H]3C(=O)[O-])C=C2)CC1	REAL300004393857	0	57	0.0	-84.06	432.41	6.77	-77.29
CN1CC[NH+](CC2=CC=C(CNC(=O)[C@@H]3[C@H]4CC[C@H](O4)[C@@H]3C(=O)[O-])C=C2)CC1	REAL300004393857	1	57	0.0	-81.98	431.73	6.65	-75.33
CC(C)[C@]1(C(=O)NCC2=CC=C(CN3CC[NH+](C)CC3)C=C2)C[C@H]1C(=O)[O-]	REAL300004393858	0	58	0.0	-70.45	438.79	8.84	-61.61
CC(C)[C@]1(C(=O)NCC2=CC=C(C[NH+]3CCN(C)CC3)C=C2)C[C@H]1C(=O)[O-]	REAL300004393858	1	58	0.0	-71.91	440.83	8.51	-63.40
CC1=CC(C(=O)[O-])=CC=C1CC(=O)NCC1=CC=C(CN2CC[NH+](C)CC2)C=C1	REAL300004393859	0	58	0.0	-88.35	453.33	9.67	-78.68
CC1=CC(C(=O)[O-])=CC=C1CC(=O)NCC1=CC=C(C[NH+]2CCN(C)CC2)C=C1	REAL300004393859	1	58	0.0	-89.37	452.80	9.55	-79.82
C[NH+]1CCN(CC2=CC=C(CNC(=O)CC3=CC(C(=O)[O-])=CS3)C=C2)CC1	REAL300004393860	0	52	0.0	-83.51	428.16	8.35	-75.16
CN1CC[NH+](CC2=CC=C(CNC(=O)CC3=CC(C(=O)[O-])=CS3)C=C2)CC1	REAL300004393860	1	52	0.0	-86.01	427.63	8.22	-77.79
C[NH+]1CCN(CC2=CC=C(CNC(=O)CC3=CC=C(C(=O)[O-])C(F)=C3)C=C2)CC1	REAL300004393861	0	55	0.0	-88.17	441.16	9.24	-78.93
CN1CC[NH+](CC2=CC=C(CNC(=O)CC3=CC=C(C(=O)[O-])C(F)=C3)C=C2)CC1	REAL300004393861	1	55	0.0	-90.84	440.63	9.12	-81.72
C[NH+]1CCN(CC2=CC=C(CNC(=O)[C@H]3[C@@H](C(=O)[O-])C3(C)C)C=C2)CC1	REAL300004393862	0	55	0.0	-76.65	417.74	7.89	-68.76
CN1CC[NH+](CC2=CC=C(CNC(=O)[C@H]3[C@@H](C(=O)[O-])C3(C)C)C=C2)CC1	REAL300004393862	1	55	0.0	-79.15	418.07	7.94	-71.21
C[NH+]1CCN(CC2=CC=C(CNC(=O)C34CCC(C(=O)[O-])(CC3)CC4)C=C2)CC1	REAL300004393863	0	62	0.0	-76.06	455.51	9.43	-66.63
CN1CC[NH+](CC2=CC=C(CNC(=O)C34CCC(C(=O)[O-])(CC3)CC4)C=C2)CC1	REAL300004393863	1	62	0.0	-77.38	454.98	9.30	-68.08
CC1C[NH+](CC2=CC=C(CNC(=O)C3=CC=C(C(=O)[O-])C=C3)C=C2)CC(C)O1	REAL300004393864	0	54	0.0	-78.07	428.20	9.99	-68.08
CC1C[NH+](CC2=CC=C(CNC(=O)C3=CC=CC(C(=O)[O-])=C3)C=C2)CC(C)O1	REAL300004393865	0	54	0.0	-89.41	428.22	9.98	-79.43
CC1C[NH+](CC2=CC=C(CNC(=O)C3=CC=C(C(=O)[O-])S3)C=C2)CC(C)O1	REAL300004393866	0	51	0.0	-72.02	422.50	9.14	-62.88
CC1C[NH+](CC2=CC=C(CNC(=O)C3=CC=CC(C(=O)[O-])=N3)C=C2)CC(C)O1	REAL300004393867	0	53	0.0	-68.30	426.33	8.25	-60.05
CC1C[NH+](CC2=CC=C(CNC(=O)C3=CC=NC(C(=O)[O-])=C3)C=C2)CC(C)O1	REAL300004393868	0	53	0.0	-90.80	424.30	8.22	-82.58
CC1C[NH+](CC2=CC=C(CNC(=O)C3=CC=C(C(=O)[O-])O3)C=C2)CC(C)O1	REAL300004393869	0	51	0.0	-67.95	414.64	8.37	-59.58
CC1C[NH+](CC2=CC=C(CNC(=O)CC3=CC=CC(C(=O)[O-])=C3)C=C2)CC(C)O1	REAL300004393870	0	57	0.0	-89.01	452.88	10.65	-78.36
CC1C[NH+](CC2=CC=C(CNC(=O)C3(C(=O)[O-])CC3)C=C2)CC(C)O1	REAL300004393871	0	51	0.0	-65.33	400.86	8.49	-56.84
CC1C[NH+](CC2=CC=C(CNC(=O)C3(C(=O)[O-])CC3)C=C2)CC(C)O1	REAL300004393872	0	51	0.0	-65.33	400.86	8.49	-56.84
CC1C[NH+](CC2=CC=C(CNC(=O)C3CCCC(C(=O)[O-])C3)C=C2)CC(C)O1	REAL300004393873	0	60	0.0	-87.41	454.32	10.22	-77.19
CC1C[NH+](CC2=CC=C(CNC(=O)C3=CC=C(C(=O)[O-])N=C3)C=C2)CC(C)O1	REAL300004393874	0	53	0.0	-77.78	424.08	8.21	-69.57
CC1C[NH+](CC2=CC=C(CNC(=O)C3=CC=C(C(=O)[O-])C=N3)C=C2)CC(C)O1	REAL300004393875	0	53	0.0	-69.89	425.62	8.24	-61.65
CC1C[NH+](CC2=CC=C(CNC(=O)CC(C)(C)CC(=O)[O-])C=C2)CC(C)O1	REAL300004393876	0	59	0.0	-78.99	437.37	9.41	-69.58
CC1C[NH+](CC2=CC=C(CNC(=O)C3=CN=C(C(=O)[O-])C=N3)C=C2)CC(C)O1	REAL300004393877	0	52	0.0	-71.94	421.20	6.39	-65.55
CC1C[NH+](CC2=CC=C(CNC(=O)[C@H]3CC[C@H](C(=O)[O-])CC3)C=C2)CC(C)O1	REAL300004393878	0	60	0.0	-78.47	454.32	10.22	-68.25
CC1C[NH+](CC2=CC=C(CNC(=O)C3CCC(C(=O)[O-])CC3)C=C2)CC(C)O1	REAL300004393879	0	60	0.0	-78.39	454.33	10.22	-68.17
CC1C[NH+](CC2=CC=C(CNC(=O)CC3=CC=C(C(=O)[O-])C=C3)C=C2)CC(C)O1	REAL300004393880	0	57	0.0	-90.26	452.88	10.66	-79.60
CC1C[NH+](CC2=CC=C(CNC(=O)CN3C=C(C(=O)[O-])N=N3)C=C2)CC(C)O1	REAL300004393881	0	53	0.0	-92.14	430.03	6.64	-85.50
CC1=NC(C(=O)NCC2=CC=C(C[NH+]3CC(C)OC(C)C3)C=C2)=CC=C1C(=O)[O-]	REAL300004393882	0	56	0.0	-70.00	441.87	8.76	-61.24
CC1C[NH+](CC2=CC=C(CNC(=O)C3=CC=C(C(=O)[O-])C=C3)C=C2)CC(C)O1	REAL300004393883	0	54	0.0	-78.07	428.20	9.99	-68.08
CC1C[NH+](CC2=CC=C(CNC(=O)[C@H]3CC[C@@H](C(=O)[O-])C3)C=C2)CC(C)O1	REAL300004393884	0	57	0.0	-85.34	429.98	9.51	-75.83
CC1C[NH+](CC2=CC=C(CNC(=O)C3=CC=CC(CC(=O)[O-])=C3)C=C2)CC(C)O1	REAL300004393885	0	57	0.0	-83.77	450.40	10.75	-73.02
CC1C[NH+](CC2=CC=C(CNC(=O)C3=C(CC(=O)[O-])OC=C3)C=C2)CC(C)O1	REAL300004393886	0	54	0.0	-85.35	430.64	8.89	-76.46
CC1C[NH+](CC2=CC=C(CNC(=O)C3=CC(C(=O)[O-])=CC=N3)C=C2)CC(C)O1	REAL300004393887	0	53	0.0	-79.09	425.81	8.26	-70.83
CC1C[NH+](CC2=CC=C(CNC(=O)C34CC(C(=O)[O-])(C3)C4)C=C2)CC(C)O1	REAL300004393888	0	55	0.0	-76.83	431.64	9.55	-67.28
CC1C[NH+](CC2=CC=C(CNC(=O)C3(C(=O)[O-])CCC3)C=C2)CC(C)O1	REAL300004393889	0	54	0.0	-67.19	415.00	8.97	-58.22
CC1C[NH+](CC2=CC=C(CNC(=O)C(C)(C)C(=O)[O-])C=C2)CC(C)O1	REAL300004393890	0	53	0.0	-85.03	407.97	9.24	-75.79
CC1C[NH+](CC2=CC=C(CNC(=O)CC(C)(C)CC(=O)[O-])C=C2)CC(C)O1	REAL300004393891	0	59	0.0	-78.99	437.37	9.41	-69.58
CC1C[NH+](CC2=CC=C(CNC(=O)CCCC(=O)[O-])C=C2)CC(C)O1	REAL300004393892	0	53	0.0	-82.79	415.02	8.59	-74.20
CC(CC(=O)[O-])CC(=O)NCC1=CC=C(C[NH+]2CC(C)OC(C)C2)C=C1	REAL300004393893	0	56	0.0	-81.45	427.61	9.03	-72.42
CC1C[NH+](CC2=CC=C(CNC(=O)C3=NOC(C(=O)[O-])=C3)C=C2)CC(C)O1	REAL300004393894	0	50	0.0	-68.67	409.07	7.55	-61.12
CC1C[NH+](CC2=CC=C(CNC(=O)C3(C(=O)[O-])CCCC3)C=C2)CC(C)O1	REAL300004393895	0	57	0.0	-70.06	432.37	9.66	-60.40
CC1=C(C(=O)NCC2=CC=C(C[NH+]3CC(C)OC(C)C3)C=C2)C=C(C(=O)[O-])O1	REAL300004393896	0	54	0.0	-72.07	431.34	9.13	-62.94
CC1=C(C(=O)[O-])OC(C(=O)NCC2=CC=C(C[NH+]3CC(C)OC(C)C3)C=C2)=C1	REAL300004393897	0	54	0.0	-68.44	432.56	8.95	-59.49
CC1C[NH+](CC2=CC=C(CNC(=O)CN3C=C(C(=O)[O-])C=N3)C=C2)CC(C)O1	REAL300004393898	0	54	0.0	-88.46	434.95	8.13	-80.33
CC1C[NH+](CC2=CC=C(CNC(=O)C3=CC=C(C=CC(=O)[O-])O3)C=C2)CC(C)O1	REAL300004393899	0	55	0.0	-70.18	447.75	9.56	-60.62
CC1C[NH+](CC2=CC=C(CNC(=O)CCSCC(=O)[O-])C=C2)CC(C)O1	REAL300004393900	0	54	0.0	-76.95	438.05	9.18	-67.77
CC1C[NH+](CC2=CC=C(CNC(=O)C3=CC=C(C(=O)[O-])C=N3)C=C2)CC(C)O1	REAL300004393901	0	53	0.0	-69.89	425.62	8.24	-61.65
CC1C[NH+](CC2=CC=C(CNC(=O)COCC(=O)[O-])C=C2)CC(C)O1	REAL300004393902	0	51	0.0	-85.27	407.15	7.84	-77.43
CC1C[NH+](CC2=CC=C(CNC(=O)C3=CC(C(=O)[O-])=NN3C)C=C2)CC(C)O1	REAL300004393903	0	54	0.0	-76.26	430.16	7.64	-68.62
C[C@@H]1C[C@H](C(=O)NCC2=CC=C(C[NH+]3CC(C)OC(C)C3)C=C2)O[C@H]1C(=O)[O-]	REAL300004393904	0	58	0.0	-85.44	444.23	9.53	-75.91
CC1C[NH+](CC2=CC=C(CNC(=O)C(C)(C)CCC(=O)[O-])C=C2)CC(C)O1	REAL300004393905	0	59	0.0	-84.57	446.18	9.53	-75.04
CC1C[NH+](CC2=CC=C(CNC(=O)C3=CC=C(CC(=O)[O-])C=C3)C=C2)CC(C)O1	REAL300004393906	0	57	0.0	-76.32	450.39	10.76	-65.56
CC1C[NH+](CC2=CC=C(CNC(=O)C=CC3=CC(C(=O)[O-])=CO3)C=C2)CC(C)O1	REAL300004393907	0	55	0.0	-79.64	447.28	9.42	-70.22
CC1C[NH+](CC2=CC=C(CNC(=O)C=CC3=CC=C(C(=O)[O-])O3)C=C2)CC(C)O1	REAL300004393908	0	55	0.0	-75.26	448.82	9.79	-65.47
CC1C[NH+](CC2=CC=C(CNC(=O)[C@H]3CC[C@@H](C(=O)[O-])C3)C=C2)CC(C)O1	REAL300004393909	0	57	0.0	-85.34	429.98	9.51	-75.83
CC1=CC=C(C(=O)NCC2=CC=C(C[NH+]3CC(C)OC(C)C3)C=C2)C=C1C(=O)[O-]	REAL300004393910	0	57	0.0	-88.98	444.18	10.52	-78.46
CC1C[NH+](CC2=CC=C(CNC(=O)C3=CN=CC(C(=O)[O-])=C3)C=C2)CC(C)O1	REAL300004393911	0	53	0.0	-80.74	423.37	8.20	-72.54
CC1=NC=C(C(=O)[O-])C=C1C(=O)NCC1=CC=C(C[NH+]2CC(C)OC(C)C2)C=C1	REAL300004393912	0	56	0.0	-65.98	439.65	8.85	-57.13
CC1C[NH+](CC2=CC=C(CNC(=O)CN3C=CC(C(=O)[O-])=N3)C=C2)CC(C)O1	REAL300004393913	0	54	0.0	-100.16	434.28	8.15	-92.01
CC1C[NH+](CC2=CC=C(CNC(=O)[C@H]3CC[C@H]3C(=O)[O-])C=C2)CC(C)O1	REAL300004393914	0	54	0.0	-76.88	416.77	8.85	-68.03
CC1C[NH+](CC2=CC=C(CNC(=O)[C@H]3CC[C@H]3C(=O)[O-])C=C2)CC(C)O1	REAL300004393915	0	54	0.0	-76.88	416.77	8.85	-68.03
CC1C[NH+](CC2=CC=C(CNC(=O)[C@H]3C[C@H]3C(=O)[O-])C=C2)CC(C)O1	REAL300004393916	0	51	0.0	-87.26	402.19	8.46	-78.80
CC1=C(C(=O)NCC2=CC=C(C[NH+]3CC(C)OC(C)C3)C=C2)OC(C(=O)[O-])=C1	REAL300004393917	0	54	0.0	-68.32	432.44	9.05	-59.27
CCC(C(=O)[O-])C(=O)NCC1=CC=C(C[NH+]2CC(C)OC(C)C2)C=C1	REAL300004393918	0	53	0.0	-68.60	412.99	8.42	-60.18
CC(C)C(C(=O)[O-])C(=O)NCC1=CC=C(C[NH+]2CC(C)OC(C)C2)C=C1	REAL300004393919	0	56	0.0	-74.08	423.57	8.74	-65.34
CC1C[NH+](CC2=CC=C(CNC(=O)[C@H]3CCCC[C@H]3C(=O)[O-])C=C2)CC(C)O1	REAL300004393920	0	60	0.0	-85.03	435.26	10.78	-74.25
CC1C[NH+](CC2=CC=C(CNC(=O)[C@@H]3C[C@H]3C(=O)[O-])C=C2)CC(C)O1	REAL300004393921	0	51	0.0	-76.51	398.27	8.54	-67.97
CC1C[NH+](CC2=CC=C(CNC(=O)C3CC4(CC4C(=O)[O-])C3)C=C2)CC(C)O1	REAL300004393922	0	58	0.0	-90.87	446.16	11.13	-79.74
CC1C[NH+](CC2=CC=C(CNC(=O)[C@H]3C[C@@H](C(=O)[O-])C3)C=C2)CC(C)O1	REAL300004393923	0	54	0.0	-82.67	413.63	9.00	-73.67
CC(C)[C@@]1(C(=O)[O-])C[C@@H]1C(=O)NCC1=CC=C(C[NH+]2CC(C)OC(C)C2)C=C1	REAL300004393924	0	60	0.0	-86.44	461.42	11.05	-75.39
CC1=CC=C(C(=O)[O-])C=C1C(=O)NCC1=CC=C(C[NH+]2CC(C)OC(C)C2)C=C1	REAL300004393925	0	57	0.0	-68.45	444.25	10.65	-57.80
CC1C[NH+](CC2=CC=C(CNC(=O)C3CC(C)(C(=O)[O-])C3)C=C2)CC(C)O1	REAL300004393926	0	57	0.0	-72.63	437.37	9.39	-63.24
CC1C[NH+](CC2=CC=C(CNC(=O)C3=C(C(=O)[O-])SC=C3)C=C2)CC(C)O1	REAL300004393927	0	51	0.0	-90.39	415.28	9.94	-80.45
CC1C[NH+](CC2=CC=C(CNC(=O)C3=CC(C(=O)[O-])=NN3)C=C2)CC(C)O1	REAL300004393928	1	51	0.0	-82.54	412.07	6.39	-76.15
CC1=C(C(=O)[O-])C=NC=C1C(=O)NCC1=CC=C(C[NH+]2CC(C)OC(C)C2)C=C1	REAL300004393929	0	56	0.0	-78.29	433.84	8.74	-69.55
CCCC(C(=O)[O-])C(=O)NCC1=CC=C(C[NH+]2CC(C)OC(C)C2)C=C1	REAL300004393930	0	56	0.0	-69.36	434.49	9.20	-60.16
CC1=CC(C(=O)[O-])=CC=C1C(=O)NCC1=CC=C(C[NH+]2CC(C)OC(C)C2)C=C1	REAL300004393931	0	57	0.0	-77.91	444.22	10.66	-67.25
CC1C[NH+](CC2=CC=C(CNC(=O)C3=CC=C(C(=O)[O-])N3C)C=C2)CC(C)O1	REAL300004393932	0	55	0.0	-79.02	430.82	9.19	-69.83
CC1C[NH+](CC2=CC=C(CNC(=O)C3(C(=O)[O-])CC=CC3)C=C2)CC(C)O1	REAL300004393933	0	55	0.0	-68.02	424.65	9.51	-58.51
CC1=NNC(C(=O)NCC2=CC=C(C[NH+]3CC(C)OC(C)C3)C=C2)=C1C(=O)[O-]	REAL300004393934	0	54	0.0	-84.81	423.75	7.79	-77.02
CC1C[NH+](CC2=CC=C(CNC(=O)CC3(CC(=O)[O-])CC3)C=C2)CC(C)O1	REAL300004393935	0	57	0.0	-76.05	439.75	9.72	-66.33
CC1C[NH+](CC2=CC=C(CNC(=O)C3=CSC(C(=O)[O-])=N3)C=C2)CC(C)O1	REAL300004393936	0	50	0.0	-66.00	417.88	7.12	-58.88
COC(C(=O)[O-])C(=O)NCC1=CC=C(C[NH+]2CC(C)OC(C)C2)C=C1	REAL300004393937	0	51	0.0	-71.04	404.24	7.69	-63.35
CC1C[NH+](CC2=CC=C(CNC(=O)[C@@]3(C)C[C@H]3C(=O)[O-])C=C2)CC(C)O1	REAL300004393938	0	54	0.0	-72.62	417.82	9.06	-63.56
CC1C[NH+](CC2=CC=C(CNC(=O)C34CC(C(=O)[O-])(C3)CO4)C=C2)CC(C)O1	REAL300004393939	0	56	0.0	-73.55	438.01	7.57	-65.98
CC(C(=O)[O-])C(=O)NCC1=CC=C(C[NH+]2CC(C)OC(C)C2)C=C1	REAL300004393940	0	50	0.0	-83.61	390.85	8.61	-75.00
CC1CC1(C(=O)[O-])C(=O)NCC1=CC=C(C[NH+]2CC(C)OC(C)C2)C=C1	REAL300004393941	0	54	0.0	-64.15	414.68	9.25	-54.90
CC1C[NH+](CC2=CC=C(CNC(=O)C3=C(C(=O)[O-])C=NN3C)C=C2)CC(C)O1	REAL300004393942	0	54	0.0	-80.54	434.14	7.40	-73.14
CC1=C(C(=O)[O-])C=CC=C1C(=O)NCC1=CC=C(C[NH+]2CC(C)OC(C)C2)C=C1	REAL300004393943	0	57	0.0	-85.91	438.36	10.54	-75.37
C=C1CCC1(C(=O)[O-])C(=O)NCC1=CC=C(C[NH+]2CC(C)OC(C)C2)C=C1	REAL300004393944	0	55	0.0	-67.88	428.39	9.45	-58.43
CC1C[NH+](CC2=CC=C(CNC(=O)C3=CC(C(=O)[O-])=CS3)C=C2)CC(C)O1	REAL300004393945	0	51	0.0	-84.25	421.42	8.98	-75.27
CC(C)[C@]1(C(=O)NCC2=CC=C(C[NH+]3CC(C)OC(C)C3)C=C2)C[C@H]1C(=O)[O-]	REAL300004393946	0	60	0.0	-73.43	458.03	10.16	-63.27
CC1C[NH+](CC2=CC=C(CNC(=O)[C@H]3[C@@H](C(=O)[O-])C3(C)C)C=C2)CC(C)O1	REAL300004393947	0	57	0.0	-80.69	434.87	9.52	-71.17
CC1CCC[N@H+](CC2=CC=C(CNC(=O)C3=CC=C(C(=O)[O-])C=C3)C=C2)C1	REAL300004393948	0	53	0.0	-75.41	415.78	11.56	-63.85
CC1CCC[N@@H+](CC2=CC=C(CNC(=O)C3=CC=C(C(=O)[O-])C=C3)C=C2)C1	REAL300004393948	1	53	0.0	-75.38	415.73	11.55	-63.83
CC1CCC[N@H+](CC2=CC=C(CNC(=O)C3=CC=CC(OCC(=O)[O-])=C3)C=C2)C1	REAL300004393949	0	57	0.0	-83.69	446.87	11.82	-71.87
CC1CCC[N@@H+](CC2=CC=C(CNC(=O)C3=CC=CC(OCC(=O)[O-])=C3)C=C2)C1	REAL300004393949	1	57	0.0	-83.65	446.82	11.82	-71.83
CC1CCC[N@H+](CC2=CC=C(CNC(=O)C3=CC=CC(C(=O)[O-])=C3)C=C2)C1	REAL300004393950	0	53	0.0	-86.58	415.79	11.55	-75.03
CC1CCC[N@@H+](CC2=CC=C(CNC(=O)C3=CC=CC(C(=O)[O-])=C3)C=C2)C1	REAL300004393950	1	53	0.0	-86.59	415.74	11.55	-75.04
CC1CCC[N@H+](CC2=CC=C(CNC(=O)C3=CC=C(C(=O)[O-])S3)C=C2)C1	REAL300004393951	0	50	0.0	-69.40	410.09	10.71	-58.69
CC1CCC[N@@H+](CC2=CC=C(CNC(=O)C3=CC=C(C(=O)[O-])S3)C=C2)C1	REAL300004393951	1	50	0.0	-69.37	410.03	10.71	-58.66
CC1CCC[N@H+](CC2=CC=C(CNC(=O)C3=CC=CC(C(=O)[O-])=N3)C=C2)C1	REAL300004393952	0	52	0.0	-65.89	413.85	9.82	-56.07
CC1CCC[N@@H+](CC2=CC=C(CNC(=O)C3=CC=CC(C(=O)[O-])=N3)C=C2)C1	REAL300004393952	1	52	0.0	-65.94	413.85	9.82	-56.12
CC1CCC[N@H+](CC2=CC=C(CNC(=O)CCC3=CC=C(C(=O)[O-])C=C3)C=C2)C1	REAL300004393953	0	59	0.0	-80.05	461.85	13.04	-67.01
CC1CCC[N@@H+](CC2=CC=C(CNC(=O)CCC3=CC=C(C(=O)[O-])C=C3)C=C2)C1	REAL300004393953	1	59	0.0	-80.05	461.80	13.04	-67.01
CC1CCC[N@H+](CC2=CC=C(CNC(=O)C3=CC=NC(C(=O)[O-])=C3)C=C2)C1	REAL300004393954	0	52	0.0	-87.92	411.88	9.79	-78.13
CC1CCC[N@@H+](CC2=CC=C(CNC(=O)C3=CC=NC(C(=O)[O-])=C3)C=C2)C1	REAL300004393954	1	52	0.0	-87.95	411.83	9.79	-78.16
CC1CCC[N@H+](CC2=CC=C(CNC(=O)C=CC3=CC=C(C(=O)[O-])C=C3)C=C2)C1	REAL300004393955	0	57	0.0	-80.03	450.27	12.74	-67.29
CC1CCC[N@@H+](CC2=CC=C(CNC(=O)C=CC3=CC=C(C(=O)[O-])C=C3)C=C2)C1	REAL300004393955	1	57	0.0	-79.52	450.25	12.74	-66.78
CC1CCC[N@H+](CC2=CC=C(CNC(=O)C3=CC=C(C(=O)[O-])O3)C=C2)C1	REAL300004393956	0	50	0.0	-65.49	402.23	9.94	-55.55
CC1CCC[N@@H+](CC2=CC=C(CNC(=O)C3=CC=C(C(=O)[O-])O3)C=C2)C1	REAL300004393956	1	50	0.0	-65.43	402.17	9.94	-55.49
CC1CCC[N@H+](CC2=CC=C(CNC(=O)CCC3=CC=CC=C3C(=O)[O-])C=C2)C1	REAL300004393957	0	59	0.0	-76.66	452.93	12.77	-63.89
CC1CCC[N@@H+](CC2=CC=C(CNC(=O)CCC3=CC=CC=C3C(=O)[O-])C=C2)C1	REAL300004393957	1	59	0.0	-77.34	453.24	12.78	-64.56
CC1CCC[N@H+](CC2=CC=C(CNC(=O)CC3=CC=CC(C(=O)[O-])=C3)C=C2)C1	REAL300004393958	0	56	0.0	-87.38	440.42	12.22	-75.16
CC1CCC[N@@H+](CC2=CC=C(CNC(=O)CC3=CC=CC(C(=O)[O-])=C3)C=C2)C1	REAL300004393958	1	56	0.0	-86.47	440.41	12.22	-74.25
CC1CCC[N@H+](CC2=CC=C(CNC(=O)C3(C(=O)[O-])CC3)C=C2)C1	REAL300004393959	0	50	0.0	-63.08	388.41	10.11	-52.97
CC1CCC[N@@H+](CC2=CC=C(CNC(=O)C3(C(=O)[O-])CC3)C=C2)C1	REAL300004393959	1	50	0.0	-62.08	386.29	10.10	-51.98
CC1CCC[N@H+](CC2=CC=C(CNC(=O)C3(C(=O)[O-])CC3)C=C2)C1	REAL300004393960	0	50	0.0	-63.08	388.41	10.11	-52.97
CC1CCC[N@@H+](CC2=CC=C(CNC(=O)C3(C(=O)[O-])CC3)C=C2)C1	REAL300004393960	1	50	0.0	-62.08	386.29	10.10	-51.98
CC1CCC[N@H+](CC2=CC=C(CNC(=O)C3CCCC(C(=O)[O-])C3)C=C2)C1	REAL300004393961	0	59	0.0	-84.05	441.38	11.77	-72.28
CC1CCC[N@@H+](CC2=CC=C(CNC(=O)C3CCCC(C(=O)[O-])C3)C=C2)C1	REAL300004393961	1	59	0.0	-86.09	434.80	11.60	-74.49
CC1CCC[N@H+](CC2=CC=C(CNC(=O)C3=CC=C(C(=O)[O-])N=C3)C=C2)C1	REAL300004393962	0	52	0.0	-75.02	411.66	9.78	-65.24
CC1CCC[N@@H+](CC2=CC=C(CNC(=O)C3=CC=C(C(=O)[O-])N=C3)C=C2)C1	REAL300004393962	1	52	0.0	-75.04	411.61	9.78	-65.26
CC1CCC[N@H+](CC2=CC=C(CNC(=O)C3=CC=C(C(=O)[O-])C=N3)C=C2)C1	REAL300004393963	0	52	0.0	-67.15	413.20	9.81	-57.34
CC1CCC[N@@H+](CC2=CC=C(CNC(=O)C3=CC=C(C(=O)[O-])C=N3)C=C2)C1	REAL300004393963	1	52	0.0	-67.24	413.14	9.81	-57.43
CC1CCC[N@H+](CC2=CC=C(CNC(=O)CC(C)(C)CC(=O)[O-])C=C2)C1	REAL300004393964	0	58	0.0	-76.23	424.94	10.98	-65.25
CC1CCC[N@@H+](CC2=CC=C(CNC(=O)CC(C)(C)CC(=O)[O-])C=C2)C1	REAL300004393964	1	58	0.0	-76.22	424.89	10.98	-65.24
CC1CCC[N@H+](CC2=CC=C(CNC(=O)C3=CC=C(C(=O)[O-])C=C3F)C=C2)C1	REAL300004393965	0	53	0.0	-75.59	420.32	11.62	-63.97
CC1CCC[N@@H+](CC2=CC=C(CNC(=O)C3=CC=C(C(=O)[O-])C=C3F)C=C2)C1	REAL300004393965	1	53	0.0	-75.60	420.25	11.62	-63.98
CC1CCC[N@H+](CC2=CC=C(CNC(=O)C3=CN=C(C(=O)[O-])C=N3)C=C2)C1	REAL300004393966	0	51	0.0	-69.24	408.71	7.95	-61.29
CC1CCC[N@@H+](CC2=CC=C(CNC(=O)C3=CN=C(C(=O)[O-])C=N3)C=C2)C1	REAL300004393966	1	51	0.0	-69.23	408.72	7.95	-61.28
CC1CCC[N@H+](CC2=CC=C(CNC(=O)[C@H]3CC[C@H](C(=O)[O-])CC3)C=C2)C1	REAL300004393967	0	59	0.0	-75.22	440.54	11.76	-63.46
CC1CCC[N@@H+](CC2=CC=C(CNC(=O)[C@H]3CC[C@H](C(=O)[O-])CC3)C=C2)C1	REAL300004393967	1	59	0.0	-74.93	440.55	11.76	-63.17
CC1CCC[N@H+](CC2=CC=C(CNC(=O)C3CCC(C(=O)[O-])CC3)C=C2)C1	REAL300004393968	0	59	0.0	-75.74	441.86	11.79	-63.95
CC1CCC[N@@H+](CC2=CC=C(CNC(=O)C3CCC(C(=O)[O-])CC3)C=C2)C1	REAL300004393968	1	59	0.0	-83.89	435.34	11.63	-72.26
CC1CCC[N@H+](CC2=CC=C(CNC(=O)CC3=CC=C(C(=O)[O-])C=C3)C=C2)C1	REAL300004393969	0	56	0.0	-87.47	440.45	12.23	-75.24
CC1CCC[N@@H+](CC2=CC=C(CNC(=O)CC3=CC=C(C(=O)[O-])C=C3)C=C2)C1	REAL300004393969	1	56	0.0	-87.50	440.40	12.23	-75.27
CC1CCC[N@H+](CC2=CC=C(CNC(=O)CN3C=C(C(=O)[O-])N=N3)C=C2)C1	REAL300004393970	0	52	0.0	-89.39	417.63	8.21	-81.18
CC1CCC[N@@H+](CC2=CC=C(CNC(=O)CN3C=C(C(=O)[O-])N=N3)C=C2)C1	REAL300004393970	1	52	0.0	-89.39	417.58	8.20	-81.19
CC1=NC(C(=O)NCC2=CC=C(C[N@H+]3CCCC(C)C3)C=C2)=CC=C1C(=O)[O-]	REAL300004393971	0	55	0.0	-67.32	429.41	10.33	-56.99
CC1=NC(C(=O)NCC2=CC=C(C[N@@H+]3CCCC(C)C3)C=C2)=CC=C1C(=O)[O-]	REAL300004393971	1	55	0.0	-68.84	433.08	10.42	-58.42
CC1CCC[N@H+](CC2=CC=C(CNC(=O)C3=CC=C(C(=O)[O-])C=C3)C=C2)C1	REAL300004393972	0	53	0.0	-75.41	415.78	11.56	-63.85
CC1CCC[N@@H+](CC2=CC=C(CNC(=O)C3=CC=C(C(=O)[O-])C=C3)C=C2)C1	REAL300004393972	1	53	0.0	-75.38	415.73	11.55	-63.83
CC1CCC[N@H+](CC2=CC=C(CNC(=O)[C@H]3CC[C@@H](C(=O)[O-])C3)C=C2)C1	REAL300004393973	0	56	0.0	-83.80	416.33	11.17	-72.63
CC1CCC[N@@H+](CC2=CC=C(CNC(=O)[C@H]3CC[C@@H](C(=O)[O-])C3)C=C2)C1	REAL300004393973	1	56	0.0	-83.10	424.18	11.11	-71.99
CC1CCC[N@H+](CC2=CC=C(CNC(=O)C3=CC=CC(CC(=O)[O-])=C3)C=C2)C1	REAL300004393974	0	56	0.0	-81.07	437.98	12.31	-68.76
CC1CCC[N@@H+](CC2=CC=C(CNC(=O)C3=CC=CC(CC(=O)[O-])=C3)C=C2)C1	REAL300004393974	1	56	0.0	-81.13	437.92	12.31	-68.82
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CC1CCC[N@H+](CC2=CC=C(CNC(=O)C3=CC(C(=O)[O-])=CC=N3)C=C2)C1	REAL300004393977	0	52	0.0	-76.38	413.32	9.83	-66.55
CC1CCC[N@@H+](CC2=CC=C(CNC(=O)C3=CC(C(=O)[O-])=CC=N3)C=C2)C1	REAL300004393977	1	52	0.0	-76.37	413.34	9.83	-66.54
CC1CCC[N@H+](CC2=CC=C(CNC(=O)C34CC(C(=O)[O-])(C3)C4)C=C2)C1	REAL300004393978	0	54	0.0	-73.68	412.48	11.14	-62.54
CC1CCC[N@@H+](CC2=CC=C(CNC(=O)C34CC(C(=O)[O-])(C3)C4)C=C2)C1	REAL300004393978	1	54	0.0	-73.73	412.43	11.14	-62.59
CC1CCC[N@H+](CC2=CC=C(CNC(=O)C3(C(=O)[O-])CCC3)C=C2)C1	REAL300004393979	0	53	0.0	-64.65	402.53	10.53	-54.12
CC1CCC[N@@H+](CC2=CC=C(CNC(=O)C3(C(=O)[O-])CCC3)C=C2)C1	REAL300004393979	1	53	0.0	-64.43	402.28	10.54	-53.89
CC1CCC[N@H+](CC2=CC=C(CNC(=O)C(C)(C)C(=O)[O-])C=C2)C1	REAL300004393980	0	52	0.0	-82.44	395.54	10.81	-71.63
CC1CCC[N@@H+](CC2=CC=C(CNC(=O)C(C)(C)C(=O)[O-])C=C2)C1	REAL300004393980	1	52	0.0	-82.42	395.49	10.81	-71.61
CC1CCC[N@H+](CC2=CC=C(CNC(=O)CC3CCC(C(=O)[O-])CC3)C=C2)C1	REAL300004393981	0	62	0.0	-72.89	452.19	12.21	-60.68
CC1CCC[N@@H+](CC2=CC=C(CNC(=O)CC3CCC(C(=O)[O-])CC3)C=C2)C1	REAL300004393981	1	62	0.0	-73.05	453.52	12.26	-60.79
CC1CCC[N@H+](CC2=CC=C(CNC(=O)C34CCC(C(=O)[O-])(CC3)C4)C=C2)C1	REAL300004393982	0	60	0.0	-83.04	442.73	11.93	-71.11
CC1CCC[N@@H+](CC2=CC=C(CNC(=O)C34CCC(C(=O)[O-])(CC3)C4)C=C2)C1	REAL300004393982	1	60	0.0	-83.35	442.95	11.94	-71.41
CC1CCC[N@H+](CC2=CC=C(CNC(=O)C34CCC(C(=O)[O-])(CC3)CC4)C=C2)C1	REAL300004393983	0	63	0.0	-76.60	459.29	12.44	-64.16
CC1CCC[N@@H+](CC2=CC=C(CNC(=O)C34CCC(C(=O)[O-])(CC3)CC4)C=C2)C1	REAL300004393983	1	63	0.0	-76.57	459.30	12.45	-64.12
CC1CCC[N@H+](CC2=CC=C(CNC(=O)CC(C)(C)CC(=O)[O-])C=C2)C1	REAL300004393984	0	58	0.0	-76.23	424.94	10.98	-65.25
CC1CCC[N@@H+](CC2=CC=C(CNC(=O)CC(C)(C)CC(=O)[O-])C=C2)C1	REAL300004393984	1	58	0.0	-76.22	424.89	10.98	-65.24
CC1CCC[N@H+](CC2=CC=C(CNC(=O)CCCC(=O)[O-])C=C2)C1	REAL300004393985	0	52	0.0	-80.12	402.59	10.16	-69.96
CC1CCC[N@@H+](CC2=CC=C(CNC(=O)CCCC(=O)[O-])C=C2)C1	REAL300004393985	1	52	0.0	-80.15	402.54	10.16	-69.99
CC(CC(=O)[O-])CC(=O)NCC1=CC=C(C[N@@H+]2CCCC(C)C2)C=C1	REAL300004393986	0	55	0.0	-78.71	415.15	10.60	-68.11
CC(CC(=O)[O-])CC(=O)NCC1=CC=C(C[N@H+]2CCCC(C)C2)C=C1	REAL300004393986	1	55	0.0	-78.74	415.20	10.60	-68.14
CC1CCC[N@H+](CC2=CC=C(CNC(=O)C3=NOC(C(=O)[O-])=C3)C=C2)C1	REAL300004393987	0	49	0.0	-65.93	396.60	9.11	-56.82
CC1CCC[N@@H+](CC2=CC=C(CNC(=O)C3=NOC(C(=O)[O-])=C3)C=C2)C1	REAL300004393987	1	49	0.0	-65.95	396.60	9.11	-56.84
CC1CCC[N@H+](CC2=CC=C(CNC(=O)C3(C(=O)[O-])CCCC3)C=C2)C1	REAL300004393988	0	56	0.0	-67.41	419.94	11.22	-56.19
CC1CCC[N@@H+](CC2=CC=C(CNC(=O)C3(C(=O)[O-])CCCC3)C=C2)C1	REAL300004393988	1	56	0.0	-67.51	419.90	11.22	-56.29
CC1=C(C(=O)NCC2=CC=C(C[N@H+]3CCCC(C)C3)C=C2)C=C(C(=O)[O-])O1	REAL300004393989	0	53	0.0	-69.46	418.85	10.71	-58.75
CC1=C(C(=O)NCC2=CC=C(C[N@@H+]3CCCC(C)C3)C=C2)C=C(C(=O)[O-])O1	REAL300004393989	1	53	0.0	-69.46	420.47	10.73	-58.73
CC1=C(C(=O)[O-])OC(C(=O)NCC2=CC=C(C[N@H+]3CCCC(C)C3)C=C2)=C1	REAL300004393990	0	53	0.0	-65.89	420.08	10.52	-55.37
CC1=C(C(=O)[O-])OC(C(=O)NCC2=CC=C(C[N@@H+]3CCCC(C)C3)C=C2)=C1	REAL300004393990	1	53	0.0	-65.86	420.09	10.52	-55.34
CC1CCC[N@H+](CC2=CC=C(CNC(=O)CN3C=C(C(=O)[O-])C=N3)C=C2)C1	REAL300004393991	0	53	0.0	-85.73	422.50	9.70	-76.03
CC1CCC[N@@H+](CC2=CC=C(CNC(=O)CN3C=C(C(=O)[O-])C=N3)C=C2)C1	REAL300004393991	1	53	0.0	-85.77	422.46	9.70	-76.07
CC1CCC[N@H+](CC2=CC=C(CNC(=O)C3=CC=C(C=CC(=O)[O-])O3)C=C2)C1	REAL300004393992	0	54	0.0	-67.63	435.35	11.13	-56.50
CC1CCC[N@@H+](CC2=CC=C(CNC(=O)C3=CC=C(C=CC(=O)[O-])O3)C=C2)C1	REAL300004393992	1	54	0.0	-67.62	435.29	11.13	-56.49
CC1CCC[N@H+](CC2=CC=C(CNC(=O)C3(C(=O)[O-])CC4(CCC4)C3)C=C2)C1	REAL300004393993	0	60	0.0	-63.96	440.13	12.26	-51.70
CC1CCC[N@@H+](CC2=CC=C(CNC(=O)C3(C(=O)[O-])CC4(CCC4)C3)C=C2)C1	REAL300004393993	1	60	0.0	-64.25	440.14	12.26	-51.99
CC1CCC[N@H+](CC2=CC=C(CNC(=O)C3=CC=C(OCC(=O)[O-])C=C3)C=C2)C1	REAL300004393994	0	57	0.0	-75.33	446.79	11.84	-63.49
CC1CCC[N@@H+](CC2=CC=C(CNC(=O)C3=CC=C(OCC(=O)[O-])C=C3)C=C2)C1	REAL300004393994	1	57	0.0	-75.33	446.74	11.83	-63.50
CC1CCC[N@H+](CC2=CC=C(CNC(=O)CCSCC(=O)[O-])C=C2)C1	REAL300004393995	0	53	0.0	-74.22	425.62	10.74	-63.48
CC1CCC[N@@H+](CC2=CC=C(CNC(=O)CCSCC(=O)[O-])C=C2)C1	REAL300004393995	1	53	0.0	-74.21	425.57	10.74	-63.47
CC1CCC[N@H+](CC2=CC=C(CNC(=O)C3=CC=C(C(=O)[O-])C=N3)C=C2)C1	REAL300004393996	0	52	0.0	-67.15	413.20	9.81	-57.34
CC1CCC[N@@H+](CC2=CC=C(CNC(=O)C3=CC=C(C(=O)[O-])C=N3)C=C2)C1	REAL300004393996	1	52	0.0	-67.24	413.14	9.81	-57.43
CC1CCC[N@H+](CC2=CC=C(CNC(=O)COCC(=O)[O-])C=C2)C1	REAL300004393997	0	50	0.0	-82.54	394.72	9.41	-73.13
CC1CCC[N@@H+](CC2=CC=C(CNC(=O)COCC(=O)[O-])C=C2)C1	REAL300004393997	1	50	0.0	-82.55	394.67	9.41	-73.14
CC1CCC[N@H+](CC2=CC=C(CNC(=O)C3=CC(C(=O)[O-])=NN3C)C=C2)C1	REAL300004393998	0	53	0.0	-73.50	418.24	9.20	-64.30
CC1CCC[N@@H+](CC2=CC=C(CNC(=O)C3=CC(C(=O)[O-])=NN3C)C=C2)C1	REAL300004393998	1	53	0.0	-73.56	418.18	9.20	-64.36
C[C@@H]1C[C@H](C(=O)NCC2=CC=C(C[N@@H+]3CCCC(C)C3)C=C2)O[C@H]1C(=O)[O-]	REAL300004393999	0	57	0.0	-83.05	431.31	11.09	-71.96
C[C@@H]1C[C@H](C(=O)NCC2=CC=C(C[N@H+]3CCCC(C)C3)C=C2)O[C@H]1C(=O)[O-]	REAL300004393999	1	57	0.0	-83.43	438.01	11.07	-72.36
CC1CCC[N@H+](CC2=CC=C(CNC(=O)C(C)(C)CCC(=O)[O-])C=C2)C1	REAL300004394000	0	58	0.0	-81.90	433.75	11.10	-70.80
CC1CCC[N@@H+](CC2=CC=C(CNC(=O)C(C)(C)CCC(=O)[O-])C=C2)C1	REAL300004394000	1	58	0.0	-81.88	433.70	11.10	-70.78
CC1CCC[N@H+](CC2=CC=C(CNC(=O)C3=CC=C(CC(=O)[O-])C=C3)C=C2)C1	REAL300004394001	0	56	0.0	-73.76	437.97	12.32	-61.44
CC1CCC[N@@H+](CC2=CC=C(CNC(=O)C3=CC=C(CC(=O)[O-])C=C3)C=C2)C1	REAL300004394001	1	56	0.0	-73.70	437.92	12.32	-61.38
CC1CCC[N@H+](CC2=CC=C(CNC(=O)C3=CC=C(C=CC(=O)[O-])C=C3)C=C2)C1	REAL300004394002	0	57	0.0	-76.55	447.86	12.84	-63.71
CC1CCC[N@@H+](CC2=CC=C(CNC(=O)C3=CC=C(C=CC(=O)[O-])C=C3)C=C2)C1	REAL300004394002	1	57	0.0	-76.56	447.81	12.83	-63.73
CC1CCC[N@H+](CC2=CC=C(CNC(=O)C=CC3=CC(C(=O)[O-])=CO3)C=C2)C1	REAL300004394003	0	54	0.0	-76.87	434.86	10.98	-65.89
CC1CCC[N@@H+](CC2=CC=C(CNC(=O)C=CC3=CC(C(=O)[O-])=CO3)C=C2)C1	REAL300004394003	1	54	0.0	-76.93	434.81	10.98	-65.95
CC1CCC[N@H+](CC2=CC=C(CNC(=O)C3=CC=CC=C3CCC(=O)[O-])C=C2)C1	REAL300004394004	0	59	0.0	-86.50	451.16	13.09	-73.41
CC1CCC[N@@H+](CC2=CC=C(CNC(=O)C3=CC=CC=C3CCC(=O)[O-])C=C2)C1	REAL300004394004	1	59	0.0	-86.51	450.71	13.07	-73.44
CC1CCC[N@H+](CC2=CC=C(CNC(=O)C=CC3=CC=C(C(=O)[O-])O3)C=C2)C1	REAL300004394005	0	54	0.0	-72.65	436.39	11.36	-61.29
CC1CCC[N@@H+](CC2=CC=C(CNC(=O)C=CC3=CC=C(C(=O)[O-])O3)C=C2)C1	REAL300004394005	1	54	0.0	-72.64	436.34	11.36	-61.28
CC1CCC[N@H+](CC2=CC=C(CNC(=O)[C@H]3CC[C@@H](C(=O)[O-])C3)C=C2)C1	REAL300004394006	0	56	0.0	-83.80	416.33	11.17	-72.63
CC1CCC[N@@H+](CC2=CC=C(CNC(=O)[C@H]3CC[C@@H](C(=O)[O-])C3)C=C2)C1	REAL300004394006	1	56	0.0	-83.10	424.18	11.11	-71.99
CC1=CC=C(C(=O)NCC2=CC=C(C[N@H+]3CCCC(C)C3)C=C2)C=C1C(=O)[O-]	REAL300004394007	0	56	0.0	-86.27	431.76	12.08	-74.19
CC1=CC=C(C(=O)NCC2=CC=C(C[N@@H+]3CCCC(C)C3)C=C2)C=C1C(=O)[O-]	REAL300004394007	1	56	0.0	-86.21	431.71	12.08	-74.13
CC1CCC[N@H+](CC2=CC=C(CNC(=O)C3=CN=CC(C(=O)[O-])=C3)C=C2)C1	REAL300004394008	0	52	0.0	-77.96	410.95	9.76	-68.20
CC1CCC[N@@H+](CC2=CC=C(CNC(=O)C3=CN=CC(C(=O)[O-])=C3)C=C2)C1	REAL300004394008	1	52	0.0	-77.94	410.90	9.76	-68.18
CC1=NC=C(C(=O)[O-])C=C1C(=O)NCC1=CC=C(C[N@H+]2CCCC(C)C2)C=C1	REAL300004394009	0	55	0.0	-63.47	427.18	10.41	-53.06
CC1=NC=C(C(=O)[O-])C=C1C(=O)NCC1=CC=C(C[N@@H+]2CCCC(C)C2)C=C1	REAL300004394009	1	55	0.0	-63.50	427.18	10.41	-53.09
CC1CCC[N@H+](CC2=CC=C(CNC(=O)CN3C=CC(C(=O)[O-])=N3)C=C2)C1	REAL300004394010	0	53	0.0	-97.39	421.83	9.72	-87.67
CC1CCC[N@@H+](CC2=CC=C(CNC(=O)CN3C=CC(C(=O)[O-])=N3)C=C2)C1	REAL300004394010	1	53	0.0	-97.43	421.83	9.72	-87.71
CC1CCC[N@H+](CC2=CC=C(CNC(=O)CCCN3C=CC(C(=O)[O-])=N3)C=C2)C1	REAL300004394011	0	59	0.0	-97.00	465.47	11.09	-85.91
CC1CCC[N@@H+](CC2=CC=C(CNC(=O)CCCN3C=CC(C(=O)[O-])=N3)C=C2)C1	REAL300004394011	1	59	0.0	-97.03	465.42	11.09	-85.94
CC1CCC[N@H+](CC2=CC=C(CNC(=O)[C@H]3CC[C@H]3C(=O)[O-])C=C2)C1	REAL300004394012	0	53	0.0	-75.40	403.06	10.40	-65.00
CC1CCC[N@@H+](CC2=CC=C(CNC(=O)[C@H]3CC[C@H]3C(=O)[O-])C=C2)C1	REAL300004394012	1	53	0.0	-74.26	404.29	10.41	-63.85
CC1CCC[N@H+](CC2=CC=C(CNC(=O)[C@H]3CC[C@@H](CCC(=O)[O-])O3)C=C2)C1	REAL300004394013	0	60	0.0	-86.08	459.28	11.50	-74.58
CC1CCC[N@@H+](CC2=CC=C(CNC(=O)[C@H]3CC[C@@H](CCC(=O)[O-])O3)C=C2)C1	REAL300004394013	1	60	0.0	-85.31	452.82	11.52	-73.79
CC1CCC[N@H+](CC2=CC=C(CNC(=O)CC[C@@H]3C[C@H](C(=O)[O-])CO3)C=C2)C1	REAL300004394014	0	60	0.0	-76.43	451.20	10.38	-66.05
CC1CCC[N@@H+](CC2=CC=C(CNC(=O)CC[C@@H]3C[C@H](C(=O)[O-])CO3)C=C2)C1	REAL300004394014	1	60	0.0	-76.50	451.17	10.38	-66.12
CC1CCC[N@H+](CC2=CC=C(CNC(=O)[C@H]3CC[C@H]3C(=O)[O-])C=C2)C1	REAL300004394015	0	53	0.0	-75.40	403.06	10.40	-65.00
CC1CCC[N@@H+](CC2=CC=C(CNC(=O)[C@H]3CC[C@H]3C(=O)[O-])C=C2)C1	REAL300004394015	1	53	0.0	-74.26	404.29	10.41	-63.85
CC1CCC[N@H+](CC2=CC=C(CNC(=O)[C@H]3C[C@H]3C(=O)[O-])C=C2)C1	REAL300004394016	0	50	0.0	-73.71	383.81	10.00	-63.71
CC1CCC[N@@H+](CC2=CC=C(CNC(=O)[C@H]3C[C@H]3C(=O)[O-])C=C2)C1	REAL300004394016	1	50	0.0	-84.67	382.80	10.06	-74.61
CC1=C(C(=O)NCC2=CC=C(C[N@H+]3CCCC(C)C3)C=C2)OC(C(=O)[O-])=C1	REAL300004394017	0	53	0.0	-65.72	419.97	10.62	-55.10
CC1=C(C(=O)NCC2=CC=C(C[N@@H+]3CCCC(C)C3)C=C2)OC(C(=O)[O-])=C1	REAL300004394017	1	53	0.0	-65.74	419.97	10.62	-55.12
CC1CCC[N@H+](CC2=CC=C(CNC(=O)[C@@H]3C4C=CC(CC4)[C@@H]3C(=O)[O-])C=C2)C1	REAL300004394018	0	61	0.0	-75.36	447.33	12.62	-62.74
CC1CCC[N@@H+](CC2=CC=C(CNC(=O)[C@@H]3C4C=CC(CC4)[C@@H]3C(=O)[O-])C=C2)C1	REAL300004394018	1	61	0.0	-65.18	439.40	12.89	-52.29
CCC(C(=O)[O-])C(=O)NCC1=CC=C(C[N@@H+]2CCCC(C)C2)C=C1	REAL300004394019	0	52	0.0	-66.32	400.53	9.99	-56.33
CCC(C(=O)[O-])C(=O)NCC1=CC=C(C[N@H+]2CCCC(C)C2)C=C1	REAL300004394019	1	52	0.0	-64.04	395.40	10.08	-53.96
CC(C)C(C(=O)[O-])C(=O)NCC1=CC=C(C[N@@H+]2CCCC(C)C2)C=C1	REAL300004394020	0	55	0.0	-63.36	407.81	10.74	-52.62
CC(C)C(C(=O)[O-])C(=O)NCC1=CC=C(C[N@H+]2CCCC(C)C2)C=C1	REAL300004394020	1	55	0.0	-71.42	411.15	10.30	-61.12
CC1CCC[N@H+](CC2=CC=C(CNC(=O)[C@H]3CCCC[C@H]3C(=O)[O-])C=C2)C1	REAL300004394021	0	59	0.0	-83.08	429.11	12.31	-70.77
CC1CCC[N@@H+](CC2=CC=C(CNC(=O)[C@H]3CCCC[C@H]3C(=O)[O-])C=C2)C1	REAL300004394021	1	59	0.0	-82.96	429.09	12.31	-70.65
CC1CCC[N@H+](CC2=CC=C(CNC(=O)CN3CCCC(C(=O)[O-])C3)C=C2)C1	REAL300004394022	1	61	0.0	-75.05	455.68	9.62	-65.43
CC1CCC[N@@H+](CC2=CC=C(CNC(=O)CN3CCCC(C(=O)[O-])C3)C=C2)C1	REAL300004394022	1	61	0.0	-75.07	455.63	9.62	-65.45
CC1CCC[N@H+](CC2=CC=C(CNC(=O)[C@@H]3C[C@H]3C(=O)[O-])C=C2)C1	REAL300004394023	0	50	0.0	-74.31	392.16	10.08	-64.23
CC1CCC[N@@H+](CC2=CC=C(CNC(=O)[C@@H]3C[C@H]3C(=O)[O-])C=C2)C1	REAL300004394023	1	50	0.0	-74.32	392.10	10.07	-64.25
CC1CCC[N@H+](CC2=CC=C(CNC(=O)C3CC4(CC4C(=O)[O-])C3)C=C2)C1	REAL300004394024	0	57	0.0	-84.70	438.50	11.92	-72.78
CC1CCC[N@@H+](CC2=CC=C(CNC(=O)C3CC4(CC4C(=O)[O-])C3)C=C2)C1	REAL300004394024	1	57	0.0	-76.03	438.53	11.91	-64.12
CC1CCC[N@H+](CC2=CC=C(CNC(=O)[C@H]3C[C@@H](C(=O)[O-])C3)C=C2)C1	REAL300004394025	0	53	0.0	-79.97	407.87	10.56	-69.41
CC1CCC[N@@H+](CC2=CC=C(CNC(=O)[C@H]3C[C@@H](C(=O)[O-])C3)C=C2)C1	REAL300004394025	1	53	0.0	-79.37	401.12	10.56	-68.81
CC(C)[C@@]1(C(=O)[O-])C[C@@H]1C(=O)NCC1=CC=C(C[N@@H+]2CCCC(C)C2)C=C1	REAL300004394026	0	59	0.0	-83.86	442.26	12.61	-71.25
CC(C)[C@@]1(C(=O)[O-])C[C@@H]1C(=O)NCC1=CC=C(C[N@H+]2CCCC(C)C2)C=C1	REAL300004394026	1	59	0.0	-76.80	446.54	11.64	-65.16
CC1=CC=C(C(=O)[O-])C=C1C(=O)NCC1=CC=C(C[N@H+]2CCCC(C)C2)C=C1	REAL300004394027	0	56	0.0	-66.02	431.74	12.22	-53.80
CC1=CC=C(C(=O)[O-])C=C1C(=O)NCC1=CC=C(C[N@@H+]2CCCC(C)C2)C=C1	REAL300004394027	1	56	0.0	-66.02	431.77	12.22	-53.80
CC1CCC[N@H+](CC2=CC=C(CNC(=O)C3CC(C)(C(=O)[O-])C3)C=C2)C1	REAL300004394028	0	56	0.0	-82.67	427.17	11.00	-71.67
CC1CCC[N@@H+](CC2=CC=C(CNC(=O)C3CC(C)(C(=O)[O-])C3)C=C2)C1	REAL300004394028	1	56	0.0	-81.82	427.15	11.00	-70.82
CC1CCC[N@H+](CC2=CC=C(CNC(=O)C3=C(C(=O)[O-])SC=C3)C=C2)C1	REAL300004394029	0	50	0.0	-88.70	404.24	11.45	-77.25
CC1CCC[N@@H+](CC2=CC=C(CNC(=O)C3=C(C(=O)[O-])SC=C3)C=C2)C1	REAL300004394029	1	50	0.0	-88.33	403.53	11.49	-76.84
CC1CCC[N@H+](CC2=CC=C(CNC(=O)C3=CC(C(=O)[O-])=NN3)C=C2)C1	REAL300004394030	0	50	0.0	-79.73	399.59	7.96	-71.77
CC1CCC[N@@H+](CC2=CC=C(CNC(=O)C3=CC(C(=O)[O-])=NN3)C=C2)C1	REAL300004394030	1	50	0.0	-79.78	399.60	7.96	-71.82
CC1=C(C(=O)[O-])C=NC=C1C(=O)NCC1=CC=C(C[N@H+]2CCCC(C)C2)C=C1	REAL300004394031	0	55	0.0	-75.56	421.42	10.31	-65.25
CC1=C(C(=O)[O-])C=NC=C1C(=O)NCC1=CC=C(C[N@@H+]2CCCC(C)C2)C=C1	REAL300004394031	1	55	0.0	-75.51	421.37	10.31	-65.20
CCCC(C(=O)[O-])C(=O)NCC1=CC=C(C[N@@H+]2CCCC(C)C2)C=C1	REAL300004394032	0	55	0.0	-66.71	422.01	10.77	-55.94
CCCC(C(=O)[O-])C(=O)NCC1=CC=C(C[N@H+]2CCCC(C)C2)C=C1	REAL300004394032	1	55	0.0	-64.00	415.75	10.94	-53.06
CC1=CC(C(=O)[O-])=CC=C1C(=O)NCC1=CC=C(C[N@H+]2CCCC(C)C2)C=C1	REAL300004394033	0	56	0.0	-75.12	431.83	12.23	-62.89
CC1=CC(C(=O)[O-])=CC=C1C(=O)NCC1=CC=C(C[N@@H+]2CCCC(C)C2)C=C1	REAL300004394033	1	56	0.0	-75.11	431.76	12.23	-62.88
CC1CCC[N@H+](CC2=CC=C(CNC(=O)C3CC4(CC(C(=O)[O-])C4)C3)C=C2)C1	REAL300004394034	0	60	0.0	-77.00	456.38	12.40	-64.60
CC1CCC[N@@H+](CC2=CC=C(CNC(=O)C3CC4(CC(C(=O)[O-])C4)C3)C=C2)C1	REAL300004394034	1	60	0.0	-76.94	456.37	12.40	-64.54
COC1=CC(C(=O)[O-])=NC(C(=O)NCC2=CC=C(C[N@@H+]3CCCC(C)C3)C=C2)=C1	REAL300004394035	0	56	0.0	-63.87	443.58	9.14	-54.73
COC1=CC(C(=O)[O-])=NC(C(=O)NCC2=CC=C(C[N@H+]3CCCC(C)C3)C=C2)=C1	REAL300004394035	1	56	0.0	-63.87	443.58	9.14	-54.73
CC1CCC[N@H+](CC2=CC=C(CNC(=O)C3=CC=C(C(=O)[O-])N3C)C=C2)C1	REAL300004394036	0	54	0.0	-76.34	418.39	10.75	-65.59
CC1CCC[N@@H+](CC2=CC=C(CNC(=O)C3=CC=C(C(=O)[O-])N3C)C=C2)C1	REAL300004394036	1	54	0.0	-76.27	418.58	10.75	-65.52
CC1CCC[N@H+](CC2=CC=C(CNC(=O)C3(C(=O)[O-])CC=CC3)C=C2)C1	REAL300004394037	0	54	0.0	-67.08	405.84	11.10	-55.98
CC1CCC[N@@H+](CC2=CC=C(CNC(=O)C3(C(=O)[O-])CC=CC3)C=C2)C1	REAL300004394037	1	54	0.0	-67.43	405.77	11.10	-56.33
CC1CCC[N@H+](CC2=CC=C(CNC(=O)C3=CC=C(CCC(=O)[O-])C=C3)C=C2)C1	REAL300004394038	0	59	0.0	-74.99	459.37	13.13	-61.86
CC1CCC[N@@H+](CC2=CC=C(CNC(=O)C3=CC=C(CCC(=O)[O-])C=C3)C=C2)C1	REAL300004394038	1	59	0.0	-75.01	459.31	13.13	-61.88
CC1=NNC(C(=O)NCC2=CC=C(C[N@H+]3CCCC(C)C3)C=C2)=C1C(=O)[O-]	REAL300004394039	0	53	0.0	-82.20	411.33	9.36	-72.84
CC1=NNC(C(=O)NCC2=CC=C(C[N@@H+]3CCCC(C)C3)C=C2)=C1C(=O)[O-]	REAL300004394039	1	53	0.0	-82.24	411.27	9.36	-72.88
CC1CCC[N@H+](CC2=CC=C(CNC(=O)CC3(CC(=O)[O-])CC3)C=C2)C1	REAL300004394040	0	56	0.0	-71.44	429.41	11.27	-60.17
CC1CCC[N@@H+](CC2=CC=C(CNC(=O)CC3(CC(=O)[O-])CC3)C=C2)C1	REAL300004394040	1	56	0.0	-71.47	429.42	11.27	-60.20
CC1CCC[N@H+](CC2=CC=C(CNC(=O)C3=CSC(C(=O)[O-])=N3)C=C2)C1	REAL300004394041	0	49	0.0	-63.50	405.40	8.68	-54.82
CC1CCC[N@@H+](CC2=CC=C(CNC(=O)C3=CSC(C(=O)[O-])=N3)C=C2)C1	REAL300004394041	1	49	0.0	-63.50	405.40	8.69	-54.81
COC(C(=O)[O-])C(=O)NCC1=CC=C(C[N@@H+]2CCCC(C)C2)C=C1	REAL300004394042	0	50	0.0	-68.30	391.44	9.28	-59.02
COC(C(=O)[O-])C(=O)NCC1=CC=C(C[N@H+]2CCCC(C)C2)C=C1	REAL300004394042	1	50	0.0	-68.42	391.83	9.26	-59.16
CC1CCC[N@H+](CC2=CC=C(CNC(=O)[C@@]3(C)C[C@H]3C(=O)[O-])C=C2)C1	REAL300004394043	0	53	0.0	-75.86	404.88	10.48	-65.38
CC1CCC[N@@H+](CC2=CC=C(CNC(=O)[C@@]3(C)C[C@H]3C(=O)[O-])C=C2)C1	REAL300004394043	1	53	0.0	-75.33	404.82	10.48	-64.85
CC1=C(C(=O)NCC2=CC=C(C[N@H+]3CCCC(C)C3)C=C2)C=C(C(=O)[O-])S1	REAL300004394044	0	53	0.0	-66.79	425.05	11.39	-55.40
CC1=C(C(=O)NCC2=CC=C(C[N@@H+]3CCCC(C)C3)C=C2)C=C(C(=O)[O-])S1	REAL300004394044	1	53	0.0	-66.72	425.00	11.39	-55.33
CC1=C(C(=O)[O-])C=CC(F)=C1C(=O)NCC1=CC=C(C[N@H+]2CCCC(C)C2)C=C1	REAL300004394045	0	56	0.0	-69.25	439.68	11.84	-57.41
CC1=C(C(=O)[O-])C=CC(F)=C1C(=O)NCC1=CC=C(C[N@@H+]2CCCC(C)C2)C=C1	REAL300004394045	1	56	0.0	-69.21	439.69	11.85	-57.36
CC1CCC[N@H+](CC2=CC=C(CNC(=O)CCC3=CC=CN=C3C(=O)[O-])C=C2)C1	REAL300004394046	0	58	0.0	-81.86	449.35	11.01	-70.85
CC1CCC[N@@H+](CC2=CC=C(CNC(=O)CCC3=CC=CN=C3C(=O)[O-])C=C2)C1	REAL300004394046	1	58	0.0	-81.71	449.36	11.01	-70.70
CC1CCC[N@H+](CC2=CC=C(CNC(=O)C34CC(C(=O)[O-])(C3)CO4)C=C2)C1	REAL300004394047	0	55	0.0	-71.20	426.58	9.05	-62.15
CC1CCC[N@@H+](CC2=CC=C(CNC(=O)C34CC(C(=O)[O-])(C3)CO4)C=C2)C1	REAL300004394047	1	55	0.0	-71.15	425.95	9.14	-62.01
CC(C(=O)[O-])C(=O)NCC1=CC=C(C[N@@H+]2CCCC(C)C2)C=C1	REAL300004394048	0	49	0.0	-81.39	379.50	9.29	-72.10
CC(C(=O)[O-])C(=O)NCC1=CC=C(C[N@H+]2CCCC(C)C2)C=C1	REAL300004394048	1	49	0.0	-81.03	378.44	10.18	-70.85
CC1CCC[N@H+](CC2=CC=C(CNC(=O)/C=C/C3=CC=C(C(=O)[O-])C=C3)C=C2)C1	REAL300004394049	0	57	0.0	-79.51	450.32	12.74	-66.77
CC1CCC[N@@H+](CC2=CC=C(CNC(=O)/C=C/C3=CC=C(C(=O)[O-])C=C3)C=C2)C1	REAL300004394049	1	57	0.0	-79.51	450.25	12.74	-66.77
CC1CC1(C(=O)[O-])C(=O)NCC1=CC=C(C[N@@H+]2CCCC(C)C2)C=C1	REAL300004394050	0	53	0.0	-63.62	409.27	10.64	-52.98
CC1CC1(C(=O)[O-])C(=O)NCC1=CC=C(C[N@H+]2CCCC(C)C2)C=C1	REAL300004394050	1	53	0.0	-62.00	402.25	10.82	-51.18
CC1CCC[N@H+](CC2=CC=C(CNC(=O)C3(C(=O)[O-])CC4(CCC4)C3)C=C2)C1	REAL300004394051	0	60	0.0	-63.96	440.13	12.26	-51.70
CC1CCC[N@@H+](CC2=CC=C(CNC(=O)C3(C(=O)[O-])CC4(CCC4)C3)C=C2)C1	REAL300004394051	1	60	0.0	-64.25	440.14	12.26	-51.99
CC1CCC[N@H+](CC2=CC=C(CNC(=O)C3=C(C(=O)[O-])C=NN3C)C=C2)C1	REAL300004394052	0	53	0.0	-76.34	421.69	8.96	-67.38
CC1CCC[N@@H+](CC2=CC=C(CNC(=O)C3=C(C(=O)[O-])C=NN3C)C=C2)C1	REAL300004394052	1	53	0.0	-78.56	421.72	8.97	-69.59
CC1CCC[N@H+](CC2=CC=C(CNC(=O)C3=CC4=C(N3)C(C(=O)[O-])=CO4)C=C2)C1	REAL300004394053	0	54	0.0	-68.28	432.32	9.69	-58.59
CC1CCC[N@@H+](CC2=CC=C(CNC(=O)C3=CC4=C(N3)C(C(=O)[O-])=CO4)C=C2)C1	REAL300004394053	1	54	0.0	-68.24	432.26	9.69	-58.55
CC1=C(C(=O)[O-])C=CC=C1C(=O)NCC1=CC=C(C[N@H+]2CCCC(C)C2)C=C1	REAL300004394054	0	56	0.0	-83.15	425.86	12.10	-71.05
CC1=C(C(=O)[O-])C=CC=C1C(=O)NCC1=CC=C(C[N@@H+]2CCCC(C)C2)C=C1	REAL300004394054	1	56	0.0	-83.05	425.86	12.10	-70.95
CC1CCC[N@H+](CC2=CC=C(CNC(=O)C=CC3=CC=C(C(=O)[O-])N=C3)C=C2)C1	REAL300004394055	0	56	0.0	-80.87	446.08	10.96	-69.91
CC1CCC[N@@H+](CC2=CC=C(CNC(=O)C=CC3=CC=C(C(=O)[O-])N=C3)C=C2)C1	REAL300004394055	1	56	0.0	-80.79	446.03	10.96	-69.83
C=C1CCC1(C(=O)[O-])C(=O)NCC1=CC=C(C[N@H+]2CCCC(C)C2)C=C1	REAL300004394056	0	54	0.0	-65.86	416.30	11.01	-54.85
C=C1CCC1(C(=O)[O-])C(=O)NCC1=CC=C(C[N@@H+]2CCCC(C)C2)C=C1	REAL300004394056	1	54	0.0	-65.69	415.93	11.02	-54.67
CC1CCC[N@H+](CC2=CC=C(CNC(=O)C3=CC(C(=O)[O-])=CS3)C=C2)C1	REAL300004394057	0	50	0.0	-81.51	408.96	10.55	-70.96
CC1CCC[N@@H+](CC2=CC=C(CNC(=O)C3=CC(C(=O)[O-])=CS3)C=C2)C1	REAL300004394057	1	50	0.0	-81.47	408.95	10.55	-70.92
CC1CCC[N@H+](CC2=CC=C(CNC(=O)[C@@H]3[C@H]4CC[C@H](O4)[C@@H]3C(=O)[O-])C=C2)C1	REAL300004394058	0	58	0.0	-81.51	435.91	9.92	-71.59
CC1CCC[N@@H+](CC2=CC=C(CNC(=O)[C@@H]3[C@H]4CC[C@H](O4)[C@@H]3C(=O)[O-])C=C2)C1	REAL300004394058	1	58	0.0	-81.22	429.30	9.95	-71.27
CC(C)[C@]1(C(=O)NCC2=CC=C(C[N@@H+]3CCCC(C)C3)C=C2)C[C@H]1C(=O)[O-]	REAL300004394059	0	59	0.0	-74.69	438.72	11.55	-63.14
CC(C)[C@]1(C(=O)NCC2=CC=C(C[N@H+]3CCCC(C)C3)C=C2)C[C@H]1C(=O)[O-]	REAL300004394059	1	59	0.0	-80.42	436.67	11.70	-68.72
CC1=CC(C(=O)[O-])=CC=C1CC(=O)NCC1=CC=C(C[N@H+]2CCCC(C)C2)C=C1	REAL300004394060	0	59	0.0	-88.59	457.10	12.70	-75.89
CC1=CC(C(=O)[O-])=CC=C1CC(=O)NCC1=CC=C(C[N@@H+]2CCCC(C)C2)C=C1	REAL300004394060	1	59	0.0	-88.52	457.11	12.70	-75.82
CC1CCC[N@H+](CC2=CC=C(CNC(=O)CC3=CC(C(=O)[O-])=CS3)C=C2)C1	REAL300004394061	0	53	0.0	-85.28	431.95	11.37	-73.91
CC1CCC[N@@H+](CC2=CC=C(CNC(=O)CC3=CC(C(=O)[O-])=CS3)C=C2)C1	REAL300004394061	1	53	0.0	-85.16	431.95	11.37	-73.79
CC1CCC[N@H+](CC2=CC=C(CNC(=O)CC3=CC=C(C(=O)[O-])C(F)=C3)C=C2)C1	REAL300004394062	0	56	0.0	-91.29	444.96	12.25	-79.04
CC1CCC[N@@H+](CC2=CC=C(CNC(=O)CC3=CC=C(C(=O)[O-])C(F)=C3)C=C2)C1	REAL300004394062	1	56	0.0	-90.06	444.95	12.25	-77.81
CC1CCC[N@H+](CC2=CC=C(CNC(=O)[C@H]3[C@@H](C(=O)[O-])C3(C)C)C=C2)C1	REAL300004394063	0	56	0.0	-78.40	422.43	11.09	-67.31
CC1CCC[N@@H+](CC2=CC=C(CNC(=O)[C@H]3[C@@H](C(=O)[O-])C3(C)C)C=C2)C1	REAL300004394063	1	56	0.0	-78.50	422.40	11.08	-67.42
CC1CCC[N@H+](CC2=CC=C(CNC(=O)C34CCC(C(=O)[O-])(CC3)CC4)C=C2)C1	REAL300004394064	0	63	0.0	-76.60	459.29	12.44	-64.16
CC1CCC[N@@H+](CC2=CC=C(CNC(=O)C34CCC(C(=O)[O-])(CC3)CC4)C=C2)C1	REAL300004394064	1	63	0.0	-76.57	459.30	12.45	-64.12
CC1CCC[N@H+](CC2=CC=CC=C2CNC(=O)C2=CC=C(C(=O)[O-])C=C2)C1	REAL300004394065	0	53	0.0	-68.46	409.41	11.79	-56.67
CC1CCC[N@@H+](CC2=CC=CC=C2CNC(=O)C2=CC=C(C(=O)[O-])C=C2)C1	REAL300004394065	1	53	0.0	-67.15	406.67	12.44	-54.71
CC1CCC[N@H+](CC2=CC=CC=C2CNC(=O)C2=CC=CC(OCC(=O)[O-])=C2)C1	REAL300004394066	0	57	0.0	-74.17	440.54	12.05	-62.12
CC1CCC[N@@H+](CC2=CC=CC=C2CNC(=O)C2=CC=CC(OCC(=O)[O-])=C2)C1	REAL300004394066	1	57	0.0	-74.11	437.78	12.71	-61.40
CC1CCC[N@H+](CC2=CC=CC=C2CNC(=O)C2=CC=CC(C(=O)[O-])=C2)C1	REAL300004394067	0	53	0.0	-76.13	409.47	11.77	-64.36
CC1CCC[N@@H+](CC2=CC=CC=C2CNC(=O)C2=CC=CC(C(=O)[O-])=C2)C1	REAL300004394067	1	53	0.0	-75.97	406.68	12.43	-63.54
CC1CCC[N@H+](CC2=CC=CC=C2CNC(=O)C2=CC=C(C(=O)[O-])S2)C1	REAL300004394068	0	50	0.0	-61.56	403.76	10.93	-50.63
CC1CCC[N@@H+](CC2=CC=CC=C2CNC(=O)C2=CC=C(C(=O)[O-])S2)C1	REAL300004394068	1	50	0.0	-60.17	400.98	11.61	-48.56
CC1CCC[N@H+](CC2=CC=CC=C2CNC(=O)C2=CC=CC(C(=O)[O-])=N2)C1	REAL300004394069	0	52	0.0	-56.13	407.53	10.05	-46.08
CC1CCC[N@@H+](CC2=CC=CC=C2CNC(=O)C2=CC=CC(C(=O)[O-])=N2)C1	REAL300004394069	1	52	0.0	-53.31	404.81	10.72	-42.59
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CC1CCC[N@H+](CC2=CC=CC=C2CNC(=O)CC2=CC=C(C(=O)[O-])C=C2)C1	REAL300004394086	0	56	0.0	-80.83	434.08	12.47	-68.36
CC1CCC[N@@H+](CC2=CC=CC=C2CNC(=O)CC2=CC=C(C(=O)[O-])C=C2)C1	REAL300004394086	1	56	0.0	-81.71	430.01	13.08	-68.63
CC1CCC[N@H+](CC2=CC=CC=C2CNC(=O)CN2C=C(C(=O)[O-])N=N2)C1	REAL300004394087	0	52	0.0	-81.42	411.31	8.43	-72.99
CC1CCC[N@@H+](CC2=CC=CC=C2CNC(=O)CN2C=C(C(=O)[O-])N=N2)C1	REAL300004394087	1	52	0.0	-81.70	407.36	9.04	-72.66
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CC1CCC[N@@H+](CC2=CC=CC=C2CNC(=O)C2(C(=O)[O-])CCC2)C1	REAL300004394096	1	53	0.0	-56.86	387.69	10.46	-46.40
CC1CCC[N@H+](CC2=CC=CC=C2CNC(=O)C(C)(C)C(=O)[O-])C1	REAL300004394097	0	52	0.0	-67.95	389.17	11.04	-56.91
CC1CCC[N@@H+](CC2=CC=CC=C2CNC(=O)C(C)(C)C(=O)[O-])C1	REAL300004394097	1	52	0.0	-73.15	387.36	10.76	-62.39
CC1CCC[N@H+](CC2=CC=CC=C2CNC(=O)CC2CCC(C(=O)[O-])CC2)C1	REAL300004394098	0	62	0.0	-58.46	447.20	12.50	-45.96
CC1CCC[N@@H+](CC2=CC=CC=C2CNC(=O)CC2CCC(C(=O)[O-])CC2)C1	REAL300004394098	1	62	0.0	-75.88	450.10	13.33	-62.55
CC1CCC[N@H+](CC2=CC=CC=C2CNC(=O)C23CCC(C(=O)[O-])(CC2)C3)C1	REAL300004394099	0	60	0.0	-76.05	436.79	12.20	-63.85
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CC1CCC[N@H+](CC2=CC=CC=C2CNC(=O)CC(C)(C)CC(=O)[O-])C1	REAL300004394101	0	58	0.0	-67.24	418.57	11.21	-56.03
CC1CCC[N@@H+](CC2=CC=CC=C2CNC(=O)CC(C)(C)CC(=O)[O-])C1	REAL300004394101	1	58	0.0	-67.14	414.49	11.83	-55.31
CC1CCC[N@H+](CC2=CC=CC=C2CNC(=O)CCCC(=O)[O-])C1	REAL300004394102	0	52	0.0	-69.59	396.22	10.39	-59.20
CC1CCC[N@@H+](CC2=CC=CC=C2CNC(=O)CCCC(=O)[O-])C1	REAL300004394102	1	52	0.0	-69.26	392.11	11.01	-58.25
CC(CC(=O)[O-])CC(=O)NCC1=CC=CC=C1C[N@@H+]1CCCC(C)C1	REAL300004394103	0	55	0.0	-69.42	404.83	11.44	-57.98
CC(CC(=O)[O-])CC(=O)NCC1=CC=CC=C1C[N@H+]1CCCC(C)C1	REAL300004394103	1	55	0.0	-68.13	408.82	10.84	-57.29
CC1CCC[N@H+](CC2=CC=CC=C2CNC(=O)C2=NOC(C(=O)[O-])=C2)C1	REAL300004394104	0	49	0.0	-56.89	390.28	9.35	-47.54
CC1CCC[N@@H+](CC2=CC=CC=C2CNC(=O)C2=NOC(C(=O)[O-])=C2)C1	REAL300004394104	1	49	0.0	-55.63	387.56	10.00	-45.63
CC1CCC[N@H+](CC2=CC=CC=C2CNC(=O)C2(C(=O)[O-])CCCC2)C1	REAL300004394105	0	56	0.0	-60.53	406.84	11.47	-49.06
CC1CCC[N@@H+](CC2=CC=CC=C2CNC(=O)C2(C(=O)[O-])CCCC2)C1	REAL300004394105	1	56	0.0	-61.98	405.36	11.12	-50.86
CC1=C(C(=O)NCC2=CC=CC=C2C[N@H+]2CCCC(C)C2)C=C(C(=O)[O-])O1	REAL300004394106	0	53	0.0	-61.41	414.15	10.96	-50.45
CC1=C(C(=O)NCC2=CC=CC=C2C[N@@H+]2CCCC(C)C2)C=C(C(=O)[O-])O1	REAL300004394106	1	53	0.0	-59.80	409.81	11.60	-48.20
CC1=C(C(=O)[O-])OC(C(=O)NCC2=CC=CC=C2C[N@H+]2CCCC(C)C2)=C1	REAL300004394107	0	53	0.0	-57.16	413.81	10.74	-46.42
CC1=C(C(=O)[O-])OC(C(=O)NCC2=CC=CC=C2C[N@@H+]2CCCC(C)C2)=C1	REAL300004394107	1	53	0.0	-55.51	411.05	11.41	-44.10
CC1CCC[N@H+](CC2=CC=CC=C2CNC(=O)CN2C=C(C(=O)[O-])C=N2)C1	REAL300004394108	0	53	0.0	-76.85	416.14	9.93	-66.92
CC1CCC[N@@H+](CC2=CC=CC=C2CNC(=O)CN2C=C(C(=O)[O-])C=N2)C1	REAL300004394108	1	53	0.0	-76.99	412.27	10.53	-66.46
CC1CCC[N@H+](CC2=CC=CC=C2CNC(=O)C2=CC=C(C=CC(=O)[O-])O2)C1	REAL300004394109	0	54	0.0	-61.65	428.97	11.36	-50.29
CC1CCC[N@@H+](CC2=CC=CC=C2CNC(=O)C2=CC=C(C=CC(=O)[O-])O2)C1	REAL300004394109	1	54	0.0	-59.79	426.24	12.02	-47.77
CC1CCC[N@H+](CC2=CC=CC=C2CNC(=O)C2(C(=O)[O-])CC3(CCC3)C2)C1	REAL300004394110	0	60	0.0	-42.86	436.21	12.57	-30.29
CC1CCC[N@@H+](CC2=CC=CC=C2CNC(=O)C2(C(=O)[O-])CC3(CCC3)C2)C1	REAL300004394110	1	60	0.0	-40.56	431.51	12.24	-28.32
CC1CCC[N@H+](CC2=CC=CC=C2CNC(=O)C2=CC=C(OCC(=O)[O-])C=C2)C1	REAL300004394111	0	57	0.0	-68.70	440.42	12.07	-56.63
CC1CCC[N@@H+](CC2=CC=CC=C2CNC(=O)C2=CC=C(OCC(=O)[O-])C=C2)C1	REAL300004394111	1	57	0.0	-67.78	437.72	12.73	-55.05
CC1CCC[N@H+](CC2=CC=CC=C2CNC(=O)CCSCC(=O)[O-])C1	REAL300004394112	0	53	0.0	-66.59	419.25	10.98	-55.61
CC1CCC[N@@H+](CC2=CC=CC=C2CNC(=O)CCSCC(=O)[O-])C1	REAL300004394112	1	53	0.0	-65.79	415.14	11.59	-54.20
CC1CCC[N@H+](CC2=CC=CC=C2CNC(=O)C2=CC=C(C(=O)[O-])C=N2)C1	REAL300004394113	0	52	0.0	-59.20	406.82	10.05	-49.15
CC1CCC[N@@H+](CC2=CC=CC=C2CNC(=O)C2=CC=C(C(=O)[O-])C=N2)C1	REAL300004394113	1	52	0.0	-57.49	404.10	10.70	-46.79
CC1CCC[N@H+](CC2=CC=CC=C2CNC(=O)COCC(=O)[O-])C1	REAL300004394114	0	50	0.0	-71.18	388.40	9.63	-61.55
CC1CCC[N@@H+](CC2=CC=CC=C2CNC(=O)COCC(=O)[O-])C1	REAL300004394114	1	50	0.0	-70.66	384.37	10.24	-60.42
CC1CCC[N@H+](CC2=CC=CC=C2CNC(=O)C2=CC(C(=O)[O-])=NN2C)C1	REAL300004394115	0	53	0.0	-66.30	411.91	9.43	-56.87
CC1CCC[N@@H+](CC2=CC=CC=C2CNC(=O)C2=CC(C(=O)[O-])=NN2C)C1	REAL300004394115	1	53	0.0	-66.32	409.60	9.23	-57.09
C[C@@H]1C[C@H](C(=O)NCC2=CC=CC=C2C[N@@H+]2CCCC(C)C2)O[C@H]1C(=O)[O-]	REAL300004394116	0	57	0.0	-69.67	427.68	11.91	-57.76
C[C@@H]1C[C@H](C(=O)NCC2=CC=CC=C2C[N@H+]2CCCC(C)C2)O[C@H]1C(=O)[O-]	REAL300004394116	1	57	0.0	-70.13	431.67	11.28	-58.85
CC1CCC[N@H+](CC2=CC=CC=C2CNC(=O)C(C)(C)CCC(=O)[O-])C1	REAL300004394117	0	58	0.0	-71.54	427.44	11.32	-60.22
CC1CCC[N@@H+](CC2=CC=CC=C2CNC(=O)C(C)(C)CCC(=O)[O-])C1	REAL300004394117	1	58	0.0	-76.30	425.44	11.10	-65.20
CC1CCC[N@H+](CC2=CC=CC=C2CNC(=O)C2=CC=C(CC(=O)[O-])C=C2)C1	REAL300004394118	0	56	0.0	-63.07	431.60	12.56	-50.51
CC1CCC[N@@H+](CC2=CC=CC=C2CNC(=O)C2=CC=C(CC(=O)[O-])C=C2)C1	REAL300004394118	1	56	0.0	-62.98	428.86	13.21	-49.77
CC1CCC[N@H+](CC2=CC=CC=C2CNC(=O)C2=CC=C(C=CC(=O)[O-])C=C2)C1	REAL300004394119	0	57	0.0	-70.81	441.49	13.07	-57.74
CC1CCC[N@@H+](CC2=CC=CC=C2CNC(=O)C2=CC=C(C=CC(=O)[O-])C=C2)C1	REAL300004394119	1	57	0.0	-69.89	438.79	13.74	-56.15
CC1CCC[N@H+](CC2=CC=CC=C2CNC(=O)C=CC2=CC(C(=O)[O-])=CO2)C1	REAL300004394120	0	54	0.0	-69.54	428.49	11.23	-58.31
CC1CCC[N@@H+](CC2=CC=CC=C2CNC(=O)C=CC2=CC(C(=O)[O-])=CO2)C1	REAL300004394120	1	54	0.0	-69.09	425.77	11.89	-57.20
CC1CCC[N@H+](CC2=CC=CC=C2CNC(=O)C2=CC=CC=C2CCC(=O)[O-])C1	REAL300004394121	0	59	0.0	-69.39	444.09	13.28	-56.11
CC1CCC[N@@H+](CC2=CC=CC=C2CNC(=O)C2=CC=CC=C2CCC(=O)[O-])C1	REAL300004394121	1	59	0.0	-71.39	441.43	13.94	-57.45
CC1CCC[N@H+](CC2=CC=CC=C2CNC(=O)C=CC2=CC=C(C(=O)[O-])O2)C1	REAL300004394122	0	54	0.0	-65.62	430.02	11.58	-54.04
CC1CCC[N@@H+](CC2=CC=CC=C2CNC(=O)C=CC2=CC=C(C(=O)[O-])O2)C1	REAL300004394122	1	54	0.0	-64.11	427.30	12.25	-51.86
CC1CCC[N@H+](CC2=CC=CC=C2CNC(=O)[C@H]2CC[C@@H](C(=O)[O-])C2)C1	REAL300004394123	0	56	0.0	-74.50	410.05	11.39	-63.11
CC1CCC[N@@H+](CC2=CC=CC=C2CNC(=O)[C@H]2CC[C@@H](C(=O)[O-])C2)C1	REAL300004394123	1	56	0.0	-78.00	409.20	11.13	-66.87
CC1=CC=C(C(=O)NCC2=CC=CC=C2C[N@H+]2CCCC(C)C2)C=C1C(=O)[O-]	REAL300004394124	0	56	0.0	-75.32	425.44	12.31	-63.01
CC1=CC=C(C(=O)NCC2=CC=CC=C2C[N@@H+]2CCCC(C)C2)C=C1C(=O)[O-]	REAL300004394124	1	56	0.0	-77.24	422.39	12.87	-64.37
CC1CCC[N@H+](CC2=CC=CC=C2CNC(=O)C2=CN=CC(C(=O)[O-])=C2)C1	REAL300004394125	0	52	0.0	-68.81	404.62	9.98	-58.83
CC1CCC[N@@H+](CC2=CC=CC=C2CNC(=O)C2=CN=CC(C(=O)[O-])=C2)C1	REAL300004394125	1	52	0.0	-68.05	401.85	10.65	-57.40
CC1=NC=C(C(=O)[O-])C=C1C(=O)NCC1=CC=CC=C1C[N@H+]1CCCC(C)C1	REAL300004394126	0	55	0.0	-55.81	420.92	10.63	-45.18
CC1=NC=C(C(=O)[O-])C=C1C(=O)NCC1=CC=CC=C1C[N@@H+]1CCCC(C)C1	REAL300004394126	1	55	0.0	-54.12	418.13	11.31	-42.81
CC1CCC[N@H+](CC2=CC=CC=C2CNC(=O)CN2C=CC(C(=O)[O-])=N2)C1	REAL300004394127	0	53	0.0	-90.55	415.51	9.95	-80.60
CC1CCC[N@@H+](CC2=CC=CC=C2CNC(=O)CN2C=CC(C(=O)[O-])=N2)C1	REAL300004394127	1	53	0.0	-91.18	411.56	10.55	-80.63
CC1CCC[N@H+](CC2=CC=CC=C2CNC(=O)CCCN2C=CC(C(=O)[O-])=N2)C1	REAL300004394128	0	59	0.0	-90.19	459.10	11.32	-78.87
CC1CCC[N@@H+](CC2=CC=CC=C2CNC(=O)CCCN2C=CC(C(=O)[O-])=N2)C1	REAL300004394128	1	59	0.0	-91.19	455.09	11.93	-79.26
CC1CCC[N@H+](CC2=CC=CC=C2CNC(=O)[C@H]2CC[C@H]2C(=O)[O-])C1	REAL300004394129	0	53	0.0	-41.68	390.33	10.63	-31.05
CC1CCC[N@@H+](CC2=CC=CC=C2CNC(=O)[C@H]2CC[C@H]2C(=O)[O-])C1	REAL300004394129	1	53	0.0	-52.73	386.87	10.56	-42.17
CC1CCC[N@H+](CC2=CC=CC=C2CNC(=O)[C@H]2CC[C@@H](CCC(=O)[O-])O2)C1	REAL300004394130	0	60	0.0	-75.23	446.54	11.77	-63.46
CC1CCC[N@@H+](CC2=CC=CC=C2CNC(=O)[C@H]2CC[C@@H](CCC(=O)[O-])O2)C1	REAL300004394130	1	60	0.0	-75.51	449.32	12.35	-63.16
CC1CCC[N@H+](CC2=CC=CC=C2CNC(=O)CC[C@@H]2C[C@H](C(=O)[O-])CO2)C1	REAL300004394131	0	60	0.0	-69.92	451.66	10.59	-59.33
CC1CCC[N@@H+](CC2=CC=CC=C2CNC(=O)CC[C@@H]2C[C@H](C(=O)[O-])CO2)C1	REAL300004394131	1	60	0.0	-72.81	442.88	10.40	-62.41
CC1CCC[N@H+](CC2=CC=CC=C2CNC(=O)[C@H]2CC[C@H]2C(=O)[O-])C1	REAL300004394132	0	53	0.0	-41.68	390.33	10.63	-31.05
CC1CCC[N@@H+](CC2=CC=CC=C2CNC(=O)[C@H]2CC[C@H]2C(=O)[O-])C1	REAL300004394132	1	53	0.0	-52.73	386.87	10.56	-42.17
CC1CCC[N@H+](CC2=CC=CC=C2CNC(=O)[C@H]2C[C@H]2C(=O)[O-])C1	REAL300004394133	0	50	0.0	-73.33	383.34	10.26	-63.07
CC1CCC[N@@H+](CC2=CC=CC=C2CNC(=O)[C@H]2C[C@H]2C(=O)[O-])C1	REAL300004394133	1	50	0.0	-73.96	372.01	10.91	-63.05
CC1=C(C(=O)NCC2=CC=CC=C2C[N@H+]2CCCC(C)C2)OC(C(=O)[O-])=C1	REAL300004394134	0	53	0.0	-57.22	413.66	10.86	-46.36
CC1=C(C(=O)NCC2=CC=CC=C2C[N@@H+]2CCCC(C)C2)OC(C(=O)[O-])=C1	REAL300004394134	1	53	0.0	-55.61	410.93	11.52	-44.09
CC1CCC[N@H+](CC2=CC=CC=C2CNC(=O)[C@@H]2C3C=CC(CC3)[C@@H]2C(=O)[O-])C1	REAL300004394135	0	61	0.0	-67.99	440.88	12.83	-55.16
CC1CCC[N@@H+](CC2=CC=CC=C2CNC(=O)[C@@H]2C3C=CC(CC3)[C@@H]2C(=O)[O-])C1	REAL300004394135	1	61	0.0	-56.28	430.18	13.69	-42.59
CCC(C(=O)[O-])C(=O)NCC1=CC=CC=C1C[N@@H+]1CCCC(C)C1	REAL300004394136	0	52	0.0	-41.30	387.22	9.95	-31.35
CCC(C(=O)[O-])C(=O)NCC1=CC=CC=C1C[N@H+]1CCCC(C)C1	REAL300004394136	1	52	0.0	-43.74	394.20	10.22	-33.52
CC(C)C(C(=O)[O-])C(=O)NCC1=CC=CC=C1C[N@@H+]1CCCC(C)C1	REAL300004394137	0	55	0.0	-44.37	408.34	10.55	-33.82
CC(C)C(C(=O)[O-])C(=O)NCC1=CC=CC=C1C[N@H+]1CCCC(C)C1	REAL300004394137	1	55	0.0	-43.75	410.28	10.78	-32.97
CC1CCC[N@H+](CC2=CC=CC=C2CNC(=O)[C@H]2CCCC[C@H]2C(=O)[O-])C1	REAL300004394138	0	59	0.0	-60.10	422.84	12.54	-47.56
CC1CCC[N@@H+](CC2=CC=CC=C2CNC(=O)[C@H]2CCCC[C@H]2C(=O)[O-])C1	REAL300004394138	1	59	0.0	-61.60	421.54	12.91	-48.69
CC1CCC[N@H+](CC2=CC=CC=C2CNC(=O)CN2CCCC(C(=O)[O-])C2)C1	REAL300004394139	1	61	0.0	-75.62	450.25	9.88	-65.74
CC1CCC[N@@H+](CC2=CC=CC=C2CNC(=O)CN2CCCC(C(=O)[O-])C2)C1	REAL300004394139	1	61	0.0	-77.65	446.48	10.42	-67.23
CC1CCC[N@H+](CC2=CC=CC=C2CNC(=O)[C@@H]2C[C@H]2C(=O)[O-])C1	REAL300004394140	0	50	0.0	-66.32	379.06	10.33	-55.99
CC1CCC[N@@H+](CC2=CC=CC=C2CNC(=O)[C@@H]2C[C@H]2C(=O)[O-])C1	REAL300004394140	1	50	0.0	-65.43	381.23	10.81	-54.62
CC1CCC[N@H+](CC2=CC=CC=C2CNC(=O)C2CC3(CC3C(=O)[O-])C2)C1	REAL300004394141	0	57	0.0	-72.50	430.46	12.12	-60.38
CC1CCC[N@@H+](CC2=CC=CC=C2CNC(=O)C2CC3(CC3C(=O)[O-])C2)C1	REAL300004394141	1	57	0.0	-76.19	428.98	11.78	-64.41
CC1CCC[N@H+](CC2=CC=CC=C2CNC(=O)[C@H]2C[C@@H](C(=O)[O-])C2)C1	REAL300004394142	0	53	0.0	-73.29	401.17	10.76	-62.53
CC1CCC[N@@H+](CC2=CC=CC=C2CNC(=O)[C@H]2C[C@@H](C(=O)[O-])C2)C1	REAL300004394142	1	53	0.0	-73.00	397.82	11.39	-61.61
CC(C)[C@@]1(C(=O)[O-])C[C@@H]1C(=O)NCC1=CC=CC=C1C[N@@H+]1CCCC(C)C1	REAL300004394143	0	59	0.0	-73.50	434.42	13.53	-59.97
CC(C)[C@@]1(C(=O)[O-])C[C@@H]1C(=O)NCC1=CC=CC=C1C[N@H+]1CCCC(C)C1	REAL300004394143	1	59	0.0	-49.94	437.43	12.03	-37.91
CC1=CC=C(C(=O)[O-])C=C1C(=O)NCC1=CC=CC=C1C[N@H+]1CCCC(C)C1	REAL300004394144	0	56	0.0	-57.15	425.45	12.45	-44.70
CC1=CC=C(C(=O)[O-])C=C1C(=O)NCC1=CC=CC=C1C[N@@H+]1CCCC(C)C1	REAL300004394144	1	56	0.0	-55.30	423.13	13.02	-42.28
CC1CCC[N@H+](CC2=CC=CC=C2CNC(=O)C2CC(C)(C(=O)[O-])C2)C1	REAL300004394145	0	56	0.0	-75.05	419.12	11.21	-63.84
CC1CCC[N@@H+](CC2=CC=CC=C2CNC(=O)C2CC(C)(C(=O)[O-])C2)C1	REAL300004394145	1	56	0.0	-70.02	418.85	11.01	-59.01
CC1CCC[N@H+](CC2=CC=CC=C2CNC(=O)C2=C(C(=O)[O-])SC=C2)C1	REAL300004394146	0	50	0.0	-69.70	396.87	11.73	-57.97
CC1CCC[N@@H+](CC2=CC=CC=C2CNC(=O)C2=C(C(=O)[O-])SC=C2)C1	REAL300004394146	1	50	0.0	-62.30	395.93	12.32	-49.98
CC1CCC[N@H+](CC2=CC=CC=C2CNC(=O)C2=CC(C(=O)[O-])=NN2)C1	REAL300004394147	0	50	0.0	-72.01	393.32	8.19	-63.82
CC1CCC[N@@H+](CC2=CC=CC=C2CNC(=O)C2=CC(C(=O)[O-])=NN2)C1	REAL300004394147	1	50	0.0	-71.21	390.52	8.88	-62.33
CC1=C(C(=O)[O-])C=NC=C1C(=O)NCC1=CC=CC=C1C[N@H+]1CCCC(C)C1	REAL300004394148	0	55	0.0	-67.77	415.08	10.55	-57.22
CC1=C(C(=O)[O-])C=NC=C1C(=O)NCC1=CC=CC=C1C[N@@H+]1CCCC(C)C1	REAL300004394148	1	55	0.0	-67.59	412.09	11.06	-56.53
CCCC(C(=O)[O-])C(=O)NCC1=CC=CC=C1C[N@@H+]1CCCC(C)C1	REAL300004394149	0	55	0.0	-44.69	413.76	10.77	-33.92
CCCC(C(=O)[O-])C(=O)NCC1=CC=CC=C1C[N@H+]1CCCC(C)C1	REAL300004394149	1	55	0.0	-57.35	415.70	11.00	-46.35
CC1=CC(C(=O)[O-])=CC=C1C(=O)NCC1=CC=CC=C1C[N@H+]1CCCC(C)C1	REAL300004394150	0	56	0.0	-69.02	425.44	12.46	-56.56
CC1=CC(C(=O)[O-])=CC=C1C(=O)NCC1=CC=CC=C1C[N@@H+]1CCCC(C)C1	REAL300004394150	1	56	0.0	-68.51	422.96	12.96	-55.55
CC1CCC[N@H+](CC2=CC=CC=C2CNC(=O)C2CC3(CC(C(=O)[O-])C3)C2)C1	REAL300004394151	0	60	0.0	-71.36	443.62	12.66	-58.70
CC1CCC[N@@H+](CC2=CC=CC=C2CNC(=O)C2CC3(CC(C(=O)[O-])C3)C2)C1	REAL300004394151	1	60	0.0	-73.90	442.14	12.31	-61.59
COC1=CC(C(=O)[O-])=NC(C(=O)NCC2=CC=CC=C2C[N@@H+]2CCCC(C)C2)=C1	REAL300004394152	0	56	0.0	-51.53	434.55	10.03	-41.50
COC1=CC(C(=O)[O-])=NC(C(=O)NCC2=CC=CC=C2C[N@H+]2CCCC(C)C2)=C1	REAL300004394152	1	56	0.0	-54.19	437.31	9.36	-44.83
CC1CCC[N@H+](CC2=CC=CC=C2CNC(=O)C2=CC=C(C(=O)[O-])N2C)C1	REAL300004394153	0	54	0.0	-67.39	412.06	10.98	-56.41
CC1CCC[N@@H+](CC2=CC=CC=C2CNC(=O)C2=CC=C(C(=O)[O-])N2C)C1	REAL300004394153	1	54	0.0	-70.06	410.05	10.76	-59.30
CC1CCC[N@H+](CC2=CC=CC=C2CNC(=O)C2(C(=O)[O-])CC=CC2)C1	REAL300004394154	0	54	0.0	-59.88	406.26	11.30	-48.58
CC1CCC[N@@H+](CC2=CC=CC=C2CNC(=O)C2(C(=O)[O-])CC=CC2)C1	REAL300004394154	1	54	0.0	-42.68	395.96	11.04	-31.64
CC1CCC[N@H+](CC2=CC=CC=C2CNC(=O)C2=CC=C(CCC(=O)[O-])C=C2)C1	REAL300004394155	0	59	0.0	-67.63	452.99	13.36	-54.27
CC1CCC[N@@H+](CC2=CC=CC=C2CNC(=O)C2=CC=C(CCC(=O)[O-])C=C2)C1	REAL300004394155	1	59	0.0	-67.06	450.26	14.02	-53.04
CC1=NNC(C(=O)NCC2=CC=CC=C2C[N@H+]2CCCC(C)C2)=C1C(=O)[O-]	REAL300004394156	0	53	0.0	-68.00	404.99	9.58	-58.42
CC1=NNC(C(=O)NCC2=CC=CC=C2C[N@@H+]2CCCC(C)C2)=C1C(=O)[O-]	REAL300004394156	1	53	0.0	-67.52	402.22	10.26	-57.26
CC1CCC[N@H+](CC2=CC=CC=C2CNC(=O)CC2(CC(=O)[O-])CC2)C1	REAL300004394157	0	56	0.0	-66.85	421.01	11.52	-55.33
CC1CCC[N@@H+](CC2=CC=CC=C2CNC(=O)CC2(CC(=O)[O-])CC2)C1	REAL300004394157	1	56	0.0	-55.23	413.52	11.32	-43.91
CC1CCC[N@H+](CC2=CC=CC=C2CNC(=O)C2=CSC(C(=O)[O-])=N2)C1	REAL300004394158	0	49	0.0	-53.82	399.13	8.90	-44.92
CC1CCC[N@@H+](CC2=CC=CC=C2CNC(=O)C2=CSC(C(=O)[O-])=N2)C1	REAL300004394158	1	49	0.0	-51.40	396.37	9.59	-41.81
COC(C(=O)[O-])C(=O)NCC1=CC=CC=C1C[N@@H+]1CCCC(C)C1	REAL300004394159	0	50	0.0	-56.75	381.63	10.11	-46.64
COC(C(=O)[O-])C(=O)NCC1=CC=CC=C1C[N@H+]1CCCC(C)C1	REAL300004394159	1	50	0.0	-45.41	384.84	9.51	-35.90
CC1CCC[N@H+](CC2=CC=CC=C2CNC(=O)[C@@]2(C)C[C@H]2C(=O)[O-])C1	REAL300004394160	0	53	0.0	-74.83	398.25	10.73	-64.10
CC1CCC[N@@H+](CC2=CC=CC=C2CNC(=O)[C@@]2(C)C[C@H]2C(=O)[O-])C1	REAL300004394160	1	53	0.0	-79.11	396.10	10.51	-68.60
CC1=C(C(=O)NCC2=CC=CC=C2C[N@H+]2CCCC(C)C2)C=C(C(=O)[O-])S1	REAL300004394161	0	53	0.0	-58.61	418.72	11.61	-47.00
CC1=C(C(=O)NCC2=CC=CC=C2C[N@@H+]2CCCC(C)C2)C=C(C(=O)[O-])S1	REAL300004394161	1	53	0.0	-56.57	415.94	12.27	-44.30
CC1=C(C(=O)[O-])C=CC(F)=C1C(=O)NCC1=CC=CC=C1C[N@H+]1CCCC(C)C1	REAL300004394162	0	56	0.0	-64.37	437.51	12.18	-52.19
CC1=C(C(=O)[O-])C=CC(F)=C1C(=O)NCC1=CC=CC=C1C[N@@H+]1CCCC(C)C1	REAL300004394162	1	56	0.0	-64.92	431.19	11.96	-52.96
CC1CCC[N@H+](CC2=CC=CC=C2CNC(=O)CCC2=CC=CN=C2C(=O)[O-])C1	REAL300004394163	0	58	0.0	-75.52	443.05	11.25	-64.27
CC1CCC[N@@H+](CC2=CC=CC=C2CNC(=O)CCC2=CC=CN=C2C(=O)[O-])C1	REAL300004394163	1	58	0.0	-74.44	439.47	11.83	-62.61
CC1CCC[N@H+](CC2=CC=CC=C2CNC(=O)C23CC(C(=O)[O-])(C2)CO3)C1	REAL300004394164	0	55	0.0	-61.97	419.70	9.34	-52.63
CC1CCC[N@@H+](CC2=CC=CC=C2CNC(=O)C23CC(C(=O)[O-])(C2)CO3)C1	REAL300004394164	1	55	0.0	-63.43	411.40	9.05	-54.38
CC(C(=O)[O-])C(=O)NCC1=CC=CC=C1C[N@@H+]1CCCC(C)C1	REAL300004394165	0	49	0.0	-65.10	368.10	11.02	-54.08
CC(C(=O)[O-])C(=O)NCC1=CC=CC=C1C[N@H+]1CCCC(C)C1	REAL300004394165	1	49	0.0	-67.47	373.18	9.52	-57.95
CC1CCC[N@H+](CC2=CC=CC=C2CNC(=O)/C=C/C2=CC=C(C(=O)[O-])C=C2)C1	REAL300004394166	0	57	0.0	-73.71	443.93	12.97	-60.74
CC1CCC[N@@H+](CC2=CC=CC=C2CNC(=O)/C=C/C2=CC=C(C(=O)[O-])C=C2)C1	REAL300004394166	1	57	0.0	-73.56	441.22	13.62	-59.94
CC1CC1(C(=O)[O-])C(=O)NCC1=CC=CC=C1C[N@@H+]1CCCC(C)C1	REAL300004394167	0	53	0.0	-42.08	393.97	10.82	-31.26
CC1CC1(C(=O)[O-])C(=O)NCC1=CC=CC=C1C[N@H+]1CCCC(C)C1	REAL300004394167	1	53	0.0	-53.38	398.01	11.03	-42.35
CC1CCC[N@H+](CC2=CC=CC=C2CNC(=O)C2(C(=O)[O-])CC3(CCC3)C2)C1	REAL300004394168	0	60	0.0	-42.86	436.21	12.57	-30.29
CC1CCC[N@@H+](CC2=CC=CC=C2CNC(=O)C2(C(=O)[O-])CC3(CCC3)C2)C1	REAL300004394168	1	60	0.0	-40.56	431.51	12.24	-28.32
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CC1CCC[N@@H+](CC2=CC=CC=C2CNC(=O)C=CC2=CC=C(C(=O)[O-])N=C2)C1	REAL300004394172	1	56	0.0	-74.70	436.99	11.85	-62.85
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CC(C)[N@@H+](C)CC1=CC=CC=C1CNC(=O)C1=CC=C(C(=O)[O-])C=C1	REAL300004394182	1	49	0.0	-65.61	377.08	11.08	-54.53
CC(C)[N@H+](C)CC1=CC=CC=C1CNC(=O)C1=CC=CC(OCC(=O)[O-])=C1	REAL300004394183	0	53	0.0	-73.92	412.49	10.77	-63.15
CC(C)[N@@H+](C)CC1=CC=CC=C1CNC(=O)C1=CC=CC(OCC(=O)[O-])=C1	REAL300004394183	1	53	0.0	-74.33	408.20	11.36	-62.97
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CC(C)[N@@H+](C)CC1=CC=CC=C1CNC(=O)C1=CC=C(C(=O)[O-])S1	REAL300004394185	1	46	0.0	-57.72	371.64	10.23	-47.49
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CC(C)[N@@H+](C)CC1=CC=CC=C1CNC(=O)C1=CC=CC(C(=O)[O-])=N1	REAL300004394186	1	48	0.0	-49.69	376.04	9.38	-40.31
CC(C)[N@H+](C)CC1=CC=CC=C1CNC(=O)CCC1=CC=C(C(=O)[O-])C=C1	REAL300004394187	0	55	0.0	-74.67	427.49	11.99	-62.68
CC(C)[N@@H+](C)CC1=CC=CC=C1CNC(=O)CCC1=CC=C(C(=O)[O-])C=C1	REAL300004394187	1	55	0.0	-74.06	423.08	12.55	-61.51
CC(C)[N@H+](C)CC1=CC=CC=C1CNC(=O)C1=CC=NC(C(=O)[O-])=C1	REAL300004394188	0	48	0.0	-78.47	377.51	8.73	-69.74
CC(C)[N@@H+](C)CC1=CC=CC=C1CNC(=O)C1=CC=NC(C(=O)[O-])=C1	REAL300004394188	1	48	0.0	-78.28	373.21	9.32	-68.96
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CC(C)[N@@H+](C)CC1=CC=CC=C1CNC(=O)C=CC1=CC=C(C(=O)[O-])C=C1	REAL300004394189	1	53	0.0	-72.78	411.61	12.27	-60.51
CC(C)[N@H+](C)CC1=CC=CC=C1CNC(=O)C1=CC(C(=O)[O-])=CC([N+](=O)[O-])=C1	REAL300004394190	0	51	0.0	-67.73	409.58	11.15	-56.58
CC(C)[N@@H+](C)CC1=CC=CC=C1CNC(=O)C1=CC(C(=O)[O-])=CC([N+](=O)[O-])=C1	REAL300004394190	1	51	0.0	-66.87	405.28	11.74	-55.13
CC(C)[N@H+](C)CC1=CC=CC=C1CNC(=O)C1=CC(C(=O)[O-])=CC([N+](=O)[O-])=C1	REAL300004394191	0	51	0.0	-67.73	409.58	11.15	-56.58
CC(C)[N@@H+](C)CC1=CC=CC=C1CNC(=O)C1=CC(C(=O)[O-])=CC([N+](=O)[O-])=C1	REAL300004394191	1	51	0.0	-66.87	405.28	11.74	-55.13
CC(C)[N@H+](C)CC1=CC=CC=C1CNC(=O)C1=CC=C(C(=O)[O-])O1	REAL300004394192	0	46	0.0	-57.55	367.95	8.88	-48.67
CC(C)[N@@H+](C)CC1=CC=CC=C1CNC(=O)C1=CC=C(C(=O)[O-])O1	REAL300004394192	1	46	0.0	-51.57	363.53	9.47	-42.10
CC(C)[N@H+](C)CC1=CC=CC=C1CNC(=O)CCC1=CC=CC=C1C(=O)[O-]	REAL300004394193	0	55	0.0	-56.83	418.94	11.72	-45.11
CC(C)[N@@H+](C)CC1=CC=CC=C1CNC(=O)CCC1=CC=CC=C1C(=O)[O-]	REAL300004394193	1	55	0.0	-53.28	415.64	12.25	-41.03
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CC1=CC(C(=O)NCC2=CC=CC=C2C[N@H+](C)C(C)C)=CC(C)=C1OCC(=O)[O-]	REAL300004394194	1	59	0.0	-69.38	449.88	12.82	-56.56
CC(C)[N@H+](C)CC1=CC=CC=C1CNC(=O)CC1=CC=CC(C(=O)[O-])=C1	REAL300004394195	0	52	0.0	-71.85	406.10	11.17	-60.68
CC(C)[N@@H+](C)CC1=CC=CC=C1CNC(=O)CC1=CC=CC(C(=O)[O-])=C1	REAL300004394195	1	52	0.0	-72.24	401.46	11.72	-60.52
CC(C)[N@H+](C)CC1=CC=CC=C1CNC(=O)C1(C(=O)[O-])CC1	REAL300004394196	0	46	0.0	-54.09	354.08	9.03	-45.06
CC(C)[N@@H+](C)CC1=CC=CC=C1CNC(=O)C1(C(=O)[O-])CC1	REAL300004394196	1	46	0.0	-48.94	349.15	9.59	-39.35
CC(C)[N@H+](C)CC1=CC=CC=C1CNC(=O)C1(C(=O)[O-])CC1	REAL300004394197	0	46	0.0	-54.09	354.08	9.03	-45.06
CC(C)[N@@H+](C)CC1=CC=CC=C1CNC(=O)C1(C(=O)[O-])CC1	REAL300004394197	1	46	0.0	-48.94	349.15	9.59	-39.35
CC(C)[N@H+](C)CC1=CC=CC=C1CNC(=O)C1CCCC(C(=O)[O-])C1	REAL300004394198	0	55	0.0	-76.84	394.69	10.37	-66.47
CC(C)[N@@H+](C)CC1=CC=CC=C1CNC(=O)C1CCCC(C(=O)[O-])C1	REAL300004394198	1	55	0.0	-82.06	399.26	10.33	-71.73
CC(C)[N@H+](C)CC1=CC=CC=C1CNC(=O)C1=CC=C(C(=O)[O-])N=C1	REAL300004394199	0	48	0.0	-68.49	377.32	8.72	-59.77
CC(C)[N@@H+](C)CC1=CC=CC=C1CNC(=O)C1=CC=C(C(=O)[O-])N=C1	REAL300004394199	1	48	0.0	-64.86	372.99	9.30	-55.56
CC(C)[N@H+](C)CC1=CC=CC=C1CNC(=O)C1=CC=C(C(=O)[O-])C=N1	REAL300004394200	0	48	0.0	-59.43	378.83	8.75	-50.68
CC(C)[N@@H+](C)CC1=CC=CC=C1CNC(=O)C1=CC=C(C(=O)[O-])C=N1	REAL300004394200	1	48	0.0	-55.56	374.70	9.36	-46.20
CC(C)[N@H+](C)CC1=CC=CC=C1CNC(=O)CC(C)(C)CC(=O)[O-]	REAL300004394201	0	54	0.0	-67.15	390.58	9.92	-57.23
CC(C)[N@@H+](C)CC1=CC=CC=C1CNC(=O)CC(C)(C)CC(=O)[O-]	REAL300004394201	1	54	0.0	-67.37	386.11	10.49	-56.88
CC(C)[N@H+](C)CC1=CC=CC=C1CNC(=O)C1=CC=C(C(=O)[O-])C=C1F	REAL300004394202	0	49	0.0	-68.03	385.96	10.57	-57.46
CC(C)[N@@H+](C)CC1=CC=CC=C1CNC(=O)C1=CC=C(C(=O)[O-])C=C1F	REAL300004394202	1	49	0.0	-66.18	382.44	11.19	-54.99
CC(C)[N@H+](C)CC1=CC=CC=C1CNC(=O)C1=CN=C(C(=O)[O-])C=N1	REAL300004394203	0	47	0.0	-61.84	374.41	6.91	-54.93
CC(C)[N@@H+](C)CC1=CC=CC=C1CNC(=O)C1=CN=C(C(=O)[O-])C=N1	REAL300004394203	1	47	0.0	-58.39	370.29	7.50	-50.89
CC(C)[N@H+](C)CC1=CC=CC=C1CNC(=O)[C@H]1CC[C@H](C(=O)[O-])CC1	REAL300004394204	0	55	0.0	-68.62	407.55	10.73	-57.89
CC(C)[N@@H+](C)CC1=CC=CC=C1CNC(=O)[C@H]1CC[C@H](C(=O)[O-])CC1	REAL300004394204	1	55	0.0	-71.20	405.68	10.52	-60.68
CC(C)[N@H+](C)CC1=CC=CC=C1CNC(=O)C1CCC(C(=O)[O-])CC1	REAL300004394205	0	55	0.0	-68.65	407.56	10.73	-57.92
CC(C)[N@@H+](C)CC1=CC=CC=C1CNC(=O)C1CCC(C(=O)[O-])CC1	REAL300004394205	1	55	0.0	-71.23	405.82	10.45	-60.78
CC(C)[N@H+](C)CC1=CC=CC=C1CNC(=O)CC1=CC=C(C(=O)[O-])C=C1	REAL300004394206	0	52	0.0	-80.17	406.08	11.19	-68.98
CC(C)[N@@H+](C)CC1=CC=CC=C1CNC(=O)CC1=CC=C(C(=O)[O-])C=C1	REAL300004394206	1	52	0.0	-82.41	401.86	11.74	-70.67
CC(C)[N@H+](C)CC1=CC=CC=C1CNC(=O)CN1C=C(C(=O)[O-])N=N1	REAL300004394207	0	48	0.0	-80.87	383.23	7.16	-73.71
CC(C)[N@@H+](C)CC1=CC=CC=C1CNC(=O)CN1C=C(C(=O)[O-])N=N1	REAL300004394207	1	48	0.0	-82.23	379.65	7.76	-74.47
CC1=NC(C(=O)NCC2=CC=CC=C2C[N@@H+](C)C(C)C)=CC=C1C(=O)[O-]	REAL300004394208	0	51	0.0	-59.27	395.09	9.26	-50.01
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CC(C)[N@H+](C)CC1=CC=CC=C1CNC(=O)C1=CC=C(C(=O)[O-])C=C1	REAL300004394209	0	49	0.0	-68.35	381.41	10.50	-57.85
CC(C)[N@@H+](C)CC1=CC=CC=C1CNC(=O)C1=CC=C(C(=O)[O-])C=C1	REAL300004394209	1	49	0.0	-65.61	377.08	11.08	-54.53
CC(C)[N@H+](C)CC1=CC=CC=C1CNC(=O)[C@H]1CC[C@@H](C(=O)[O-])C1	REAL300004394210	0	52	0.0	-74.31	388.83	10.08	-64.23
CC(C)[N@@H+](C)CC1=CC=CC=C1CNC(=O)[C@H]1CC[C@@H](C(=O)[O-])C1	REAL300004394210	1	52	0.0	-75.40	384.30	10.66	-64.74
CC(C)[N@H+](C)CC1=CC=CC=C1CNC(=O)C1=CC=CC(CC(=O)[O-])=C1	REAL300004394211	0	52	0.0	-68.09	403.61	11.26	-56.83
CC(C)[N@@H+](C)CC1=CC=CC=C1CNC(=O)C1=CC=CC(CC(=O)[O-])=C1	REAL300004394211	1	52	0.0	-67.50	399.31	11.85	-55.65
CC(C)[N@H+](C)CC1=CC=CC=C1CNC(=O)C1=C(CC(=O)[O-])OC=C1	REAL300004394212	0	49	0.0	-65.00	383.88	9.41	-55.59
CC(C)[N@@H+](C)CC1=CC=CC=C1CNC(=O)C1=C(CC(=O)[O-])OC=C1	REAL300004394212	1	49	0.0	-65.42	379.88	9.98	-55.44
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CC(C)[N@H+](C)CC1=CC=CC=C1CNC(=O)C1=CC(C(=O)[O-])=CC=N1	REAL300004394214	0	48	0.0	-65.35	379.02	8.78	-56.57
CC(C)[N@@H+](C)CC1=CC=CC=C1CNC(=O)C1=CC(C(=O)[O-])=CC=N1	REAL300004394214	1	48	0.0	-64.19	374.70	9.36	-54.83
CC(C)[N@H+](C)CC1=CC=CC=C1CNC(=O)C12CC(C(=O)[O-])(C1)C2	REAL300004394215	0	50	0.0	-66.65	384.90	10.07	-56.58
CC(C)[N@@H+](C)CC1=CC=CC=C1CNC(=O)C12CC(C(=O)[O-])(C1)C2	REAL300004394215	1	50	0.0	-64.42	378.33	10.48	-53.94
CC(C)[N@H+](C)CC1=CC=CC=C1CNC(=O)C1(C(=O)[O-])CCC1	REAL300004394216	0	49	0.0	-57.04	368.24	9.47	-47.57
CC(C)[N@@H+](C)CC1=CC=CC=C1CNC(=O)C1(C(=O)[O-])CCC1	REAL300004394216	1	49	0.0	-59.03	366.41	9.26	-49.77
CC(C)[N@H+](C)CC1=CC=CC=C1CNC(=O)C(C)(C)C(=O)[O-]	REAL300004394217	0	48	0.0	-68.92	361.31	9.70	-59.22
CC(C)[N@@H+](C)CC1=CC=CC=C1CNC(=O)C(C)(C)C(=O)[O-]	REAL300004394217	1	48	0.0	-73.56	359.43	9.48	-64.08
CC(C)[N@H+](C)CC1=CC=CC=C1CNC(=O)CC1CCC(C(=O)[O-])CC1	REAL300004394218	0	58	0.0	-74.76	426.22	11.43	-63.33
CC(C)[N@@H+](C)CC1=CC=CC=C1CNC(=O)CC1CCC(C(=O)[O-])CC1	REAL300004394218	1	58	0.0	-76.35	421.83	12.00	-64.35
CC(C)[N@H+](C)CC1=CC=CC=C1CNC(=O)C12CCC(C(=O)[O-])(CC1)C2	REAL300004394219	0	56	0.0	-75.75	415.43	10.86	-64.89
CC(C)[N@@H+](C)CC1=CC=CC=C1CNC(=O)C12CCC(C(=O)[O-])(CC1)C2	REAL300004394219	1	56	0.0	-79.75	413.39	10.67	-69.08
CC(C)[N@H+](C)CC1=CC=CC=C1CNC(=O)C12CCC(C(=O)[O-])(CC1)CC2	REAL300004394220	0	59	0.0	-71.24	425.03	11.39	-59.85
CC(C)[N@@H+](C)CC1=CC=CC=C1CNC(=O)C12CCC(C(=O)[O-])(CC1)CC2	REAL300004394220	1	59	0.0	-73.44	423.17	11.17	-62.27
CC(C)[N@H+](C)CC1=CC=CC=C1CNC(=O)CC(C)(C)CC(=O)[O-]	REAL300004394221	0	54	0.0	-67.15	390.58	9.92	-57.23
CC(C)[N@@H+](C)CC1=CC=CC=C1CNC(=O)CC(C)(C)CC(=O)[O-]	REAL300004394221	1	54	0.0	-67.37	386.11	10.49	-56.88
CC(C)[N@H+](C)CC1=CC=CC=C1CNC(=O)CCCC(=O)[O-]	REAL300004394222	0	48	0.0	-69.53	368.23	9.10	-60.43
CC(C)[N@@H+](C)CC1=CC=CC=C1CNC(=O)CCCC(=O)[O-]	REAL300004394222	1	48	0.0	-69.51	363.69	9.66	-59.85
CC(C)[N@H+](C)CC1=CC=CC=C1CNC(=O)CC(C)CC(=O)[O-]	REAL300004394223	0	51	0.0	-69.41	380.83	9.54	-59.87
CC(C)[N@@H+](C)CC1=CC=CC=C1CNC(=O)CC(C)CC(=O)[O-]	REAL300004394223	1	51	0.0	-69.88	376.37	10.12	-59.76
CC(C)[N@H+](C)CC1=CC=CC=C1CNC(=O)C1=CC=NC2=C(C(=O)[O-])C=NN21	REAL300004394224	0	51	0.0	-71.00	403.38	9.79	-61.21
CC(C)[N@@H+](C)CC1=CC=CC=C1CNC(=O)C1=CC=NC2=C(C(=O)[O-])C=NN21	REAL300004394224	1	51	0.0	-65.08	399.20	10.38	-54.70
CC(C)[N@H+](C)CC1=CC=CC=C1CNC(=O)C1=C(CC(=O)[O-])C2=CC=CC=C2N1	REAL300004394225	0	56	0.0	-70.18	433.66	11.19	-58.99
CC(C)[N@@H+](C)CC1=CC=CC=C1CNC(=O)C1=C(CC(=O)[O-])C2=CC=CC=C2N1	REAL300004394225	1	56	0.0	-76.50	429.25	11.77	-64.73
CC(C)[N@H+](C)CC1=CC=CC=C1CNC(=O)C1=NOC(C(=O)[O-])=C1	REAL300004394226	0	45	0.0	-57.25	362.39	8.04	-49.21
CC(C)[N@@H+](C)CC1=CC=CC=C1CNC(=O)C1=NOC(C(=O)[O-])=C1	REAL300004394226	1	45	0.0	-54.10	358.78	8.68	-45.42
CC(C)[N@H+](C)CC1=CC=CC=C1CNC(=O)C1(C(=O)[O-])CCCC1	REAL300004394227	0	52	0.0	-61.05	384.87	10.14	-50.91
CC(C)[N@@H+](C)CC1=CC=CC=C1CNC(=O)C1(C(=O)[O-])CCCC1	REAL300004394227	1	52	0.0	-63.43	383.71	9.91	-53.52
CC1=C(C(=O)NCC2=CC=CC=C2C[N@@H+](C)C(C)C)C=C(C(=O)[O-])O1	REAL300004394228	0	49	0.0	-61.84	384.56	9.63	-52.21
CC1=C(C(=O)NCC2=CC=CC=C2C[N@H+](C)C(C)C)C=C(C(=O)[O-])O1	REAL300004394228	1	49	0.0	-56.72	380.39	10.22	-46.50
CC1=C(C(=O)[O-])OC(C(=O)NCC2=CC=CC=C2C[N@@H+](C)C(C)C)=C1	REAL300004394229	0	49	0.0	-57.82	385.78	9.47	-48.35
CC1=C(C(=O)[O-])OC(C(=O)NCC2=CC=CC=C2C[N@H+](C)C(C)C)=C1	REAL300004394229	1	49	0.0	-51.81	381.65	10.07	-41.74
CC(C)[N@H+](C)CC1=CC=CC=C1CNC(=O)CN1C=C(C(=O)[O-])C=N1	REAL300004394230	0	49	0.0	-76.41	388.17	8.65	-67.76
CC(C)[N@@H+](C)CC1=CC=CC=C1CNC(=O)CN1C=C(C(=O)[O-])C=N1	REAL300004394230	1	49	0.0	-77.35	384.61	9.24	-68.11
CC(C)[N@H+](C)CC1=CC=CC=C1CNC(=O)C1=CC=C(C=CC(=O)[O-])O1	REAL300004394231	0	50	0.0	-61.90	400.97	10.08	-51.82
CC(C)[N@@H+](C)CC1=CC=CC=C1CNC(=O)C1=CC=C(C=CC(=O)[O-])O1	REAL300004394231	1	50	0.0	-57.31	397.47	10.70	-46.61
CC(C)[N@H+](C)CC1=CC=CC=C1CNC(=O)C1(C(=O)[O-])CC2(CCC2)C1	REAL300004394232	0	56	0.0	-57.11	412.59	11.19	-45.92
CC(C)[N@@H+](C)CC1=CC=CC=C1CNC(=O)C1(C(=O)[O-])CC2(CCC2)C1	REAL300004394232	1	56	0.0	-60.19	415.23	10.99	-49.20
CC(C)[N@H+](C)CC1=CC=CC=C1CNC(=O)C1=CC=C(OCC(=O)[O-])C=C1	REAL300004394233	0	53	0.0	-68.50	412.42	10.78	-57.72
CC(C)[N@@H+](C)CC1=CC=CC=C1CNC(=O)C1=CC=C(OCC(=O)[O-])C=C1	REAL300004394233	1	53	0.0	-66.76	408.12	11.36	-55.40
CC(C)[N@H+](C)CC1=CC=CC=C1CNC(=O)CCSCC(=O)[O-]	REAL300004394234	0	49	0.0	-66.36	391.26	9.69	-56.67
CC(C)[N@@H+](C)CC1=CC=CC=C1CNC(=O)CCSCC(=O)[O-]	REAL300004394234	1	49	0.0	-65.29	386.94	10.24	-55.05
CC(C)[N@H+](C)CC1=CC=CC=C1CNC(=O)C1=CC=C(C(=O)[O-])C=N1	REAL300004394235	0	48	0.0	-59.43	378.83	8.75	-50.68
CC(C)[N@@H+](C)CC1=CC=CC=C1CNC(=O)C1=CC=C(C(=O)[O-])C=N1	REAL300004394235	1	48	0.0	-55.56	374.70	9.36	-46.20
CC(C)[N@H+](C)CC1=CC=CC=C1CNC(=O)COCC(=O)[O-]	REAL300004394236	0	46	0.0	-71.16	360.36	8.35	-62.81
CC(C)[N@@H+](C)CC1=CC=CC=C1CNC(=O)COCC(=O)[O-]	REAL300004394236	1	46	0.0	-71.03	355.70	8.92	-62.11
CC(C)[N@H+](C)CC1=CC=CC=C1CNC(=O)C1=CC(C(=O)[O-])=NN1C	REAL300004394237	0	49	0.0	-67.23	383.59	8.17	-59.06
CC(C)[N@@H+](C)CC1=CC=CC=C1CNC(=O)C1=CC(C(=O)[O-])=NN1C	REAL300004394237	1	49	0.0	-62.54	379.40	8.75	-53.79
CC(C)[N@H+](C)CC1=CC=CC=C1CNC(=O)[C@H]1C[C@@H](C)[C@H](C(=O)[O-])O1	REAL300004394238	0	53	0.0	-70.03	403.81	10.00	-60.03
CC(C)[N@@H+](C)CC1=CC=CC=C1CNC(=O)[C@H]1C[C@@H](C)[C@H](C(=O)[O-])O1	REAL300004394238	1	53	0.0	-68.16	399.23	10.55	-57.61
CC(C)[N@H+](C)CC1=CC=CC=C1CNC(=O)C(C)(C)CCC(=O)[O-]	REAL300004394239	0	54	0.0	-71.42	399.39	10.04	-61.38
CC(C)[N@@H+](C)CC1=CC=CC=C1CNC(=O)C(C)(C)CCC(=O)[O-]	REAL300004394239	1	54	0.0	-75.97	397.52	9.83	-66.14
CC(C)[N@H+](C)CC1=CC=CC=C1CNC(=O)C1=CC=C(CC(=O)[O-])C=C1	REAL300004394240	0	52	0.0	-63.26	403.60	11.27	-51.99
CC(C)[N@@H+](C)CC1=CC=CC=C1CNC(=O)C1=CC=C(CC(=O)[O-])C=C1	REAL300004394240	1	52	0.0	-60.00	399.28	11.85	-48.15
CC(C)[N@H+](C)CC1=CC=CC=C1CNC(=O)C1=CC=C(C=CC(=O)[O-])C=C1	REAL300004394241	0	53	0.0	-70.54	413.50	11.78	-58.76
CC(C)[N@@H+](C)CC1=CC=CC=C1CNC(=O)C1=CC=C(C=CC(=O)[O-])C=C1	REAL300004394241	1	53	0.0	-68.88	409.22	12.37	-56.51
CC(C)[N@H+](C)CC1=CC=CC=C1CNC(=O)C=CC1=CC(C(=O)[O-])=CO1	REAL300004394242	0	50	0.0	-69.35	400.50	9.94	-59.41
CC(C)[N@@H+](C)CC1=CC=CC=C1CNC(=O)C=CC1=CC(C(=O)[O-])=CO1	REAL300004394242	1	50	0.0	-68.38	396.17	10.53	-57.85
CC(C)[N@H+](C)CC1=CC=CC=C1CNC(=O)C1=CC=CC=C1CCC(=O)[O-]	REAL300004394243	0	55	0.0	-72.19	416.78	12.03	-60.16
CC(C)[N@@H+](C)CC1=CC=CC=C1CNC(=O)C1=CC=CC=C1CCC(=O)[O-]	REAL300004394243	1	55	0.0	-75.85	411.96	12.57	-63.28
CC(C)[N@H+](C)CC1=CC=CC=C1CNC(=O)COCC1=C(C(=O)[O-])N=CO1	REAL300004394244	0	52	0.0	-72.59	414.18	6.24	-66.35
CC(C)[N@@H+](C)CC1=CC=CC=C1CNC(=O)COCC1=C(C(=O)[O-])N=CO1	REAL300004394244	1	52	0.0	-71.35	409.76	6.79	-64.56
CC(C)[N@H+](C)CC1=CC=CC=C1CNC(=O)C=CC1=CC=C(C(=O)[O-])O1	REAL300004394245	0	50	0.0	-65.73	402.03	10.30	-55.43
CC(C)[N@@H+](C)CC1=CC=CC=C1CNC(=O)C=CC1=CC=C(C(=O)[O-])O1	REAL300004394245	1	50	0.0	-61.73	397.70	10.89	-50.84
CC(C)[N@H+](C)CC1=CC=CC=C1CNC(=O)[C@H]1CC[C@@H](C(=O)[O-])C1	REAL300004394246	0	52	0.0	-74.31	388.83	10.08	-64.23
CC(C)[N@@H+](C)CC1=CC=CC=C1CNC(=O)[C@H]1CC[C@@H](C(=O)[O-])C1	REAL300004394246	1	52	0.0	-75.40	384.30	10.66	-64.74
CC1=CC=C(C(=O)NCC2=CC=CC=C2C[N@@H+](C)C(C)C)C=C1C(=O)[O-]	REAL300004394247	0	52	0.0	-75.30	397.41	11.03	-64.27
CC1=CC=C(C(=O)NCC2=CC=CC=C2C[N@H+](C)C(C)C)C=C1C(=O)[O-]	REAL300004394247	1	52	0.0	-76.35	393.13	11.52	-64.83
CC(C)[N@H+](C)CC1=CC=CC=C1CNC(=O)C1=CN=CC(C(=O)[O-])=C1	REAL300004394248	0	48	0.0	-68.66	376.58	8.72	-59.94
CC(C)[N@@H+](C)CC1=CC=CC=C1CNC(=O)C1=CN=CC(C(=O)[O-])=C1	REAL300004394248	1	48	0.0	-67.47	372.28	9.29	-58.18
CC1=NC=C(C(=O)[O-])C=C1C(=O)NCC1=CC=CC=C1C[N@@H+](C)C(C)C	REAL300004394249	0	51	0.0	-56.37	392.89	9.36	-47.01
CC1=NC=C(C(=O)[O-])C=C1C(=O)NCC1=CC=CC=C1C[N@H+](C)C(C)C	REAL300004394249	1	51	0.0	-50.08	388.70	9.85	-40.23
CC(C)[N@H+](C)CC1=CC=CC=C1CNC(=O)CN1C=CC(C(=O)[O-])=N1	REAL300004394250	0	49	0.0	-89.99	387.50	8.66	-81.33
CC(C)[N@@H+](C)CC1=CC=CC=C1CNC(=O)CN1C=CC(C(=O)[O-])=N1	REAL300004394250	1	49	0.0	-92.59	383.92	9.25	-83.34
CC(C)[N@H+](C)CC1=CC=CC=C1CNC(=O)CCCN1C=CC(C(=O)[O-])=N1	REAL300004394251	0	55	0.0	-89.56	431.11	10.03	-79.53
CC(C)[N@@H+](C)CC1=CC=CC=C1CNC(=O)CCCN1C=CC(C(=O)[O-])=N1	REAL300004394251	1	55	0.0	-92.29	426.71	10.60	-81.69
CC(C)[N@H+](C)CC1=CC=CC=C1CNC(=O)[C@H]1CC[C@H]1C(=O)[O-]	REAL300004394252	0	49	0.0	-69.87	364.79	9.81	-60.06
CC(C)[N@@H+](C)CC1=CC=CC=C1CNC(=O)[C@H]1CC[C@H]1C(=O)[O-]	REAL300004394252	1	49	0.0	-48.71	361.82	9.57	-39.14
CC(C)[N@H+](C)CC1=CC=CC=C1CNC(=O)[C@H]1CC[C@@H](CCC(=O)[O-])O1	REAL300004394253	0	56	0.0	-75.42	424.99	10.42	-65.00
CC(C)[N@@H+](C)CC1=CC=CC=C1CNC(=O)[C@H]1CC[C@@H](CCC(=O)[O-])O1	REAL300004394253	1	56	0.0	-76.87	420.92	10.99	-65.88
CC(C)[N@H+](C)CC1=CC=CC=C1CNC(=O)CC[C@@H]1C[C@H](C(=O)[O-])CO1	REAL300004394254	0	56	0.0	-70.78	424.26	9.30	-61.48
CC(C)[N@@H+](C)CC1=CC=CC=C1CNC(=O)CC[C@@H]1C[C@H](C(=O)[O-])CO1	REAL300004394254	1	56	0.0	-71.54	419.91	9.87	-61.67
CC(C)[N@H+](C)CC1=CC=CC=C1CNC(=O)[C@H]1CC[C@H]1C(=O)[O-]	REAL300004394255	0	49	0.0	-69.87	364.79	9.81	-60.06
CC(C)[N@@H+](C)CC1=CC=CC=C1CNC(=O)[C@H]1CC[C@H]1C(=O)[O-]	REAL300004394255	1	49	0.0	-48.71	361.82	9.57	-39.14
CC(C)[N@H+](C)CC1=CC=CC=C1CNC(=O)[C@H]1C[C@H]1C(=O)[O-]	REAL300004394256	0	46	0.0	-73.53	355.41	8.98	-64.55
CC(C)[N@@H+](C)CC1=CC=CC=C1CNC(=O)[C@H]1C[C@H]1C(=O)[O-]	REAL300004394256	1	46	0.0	-74.12	351.48	9.61	-64.51
CC1=C(C(=O)NCC2=CC=CC=C2C[N@@H+](C)C(C)C)OC(C(=O)[O-])=C1	REAL300004394257	0	49	0.0	-57.93	385.66	9.57	-48.36
CC1=C(C(=O)NCC2=CC=CC=C2C[N@H+](C)C(C)C)OC(C(=O)[O-])=C1	REAL300004394257	1	49	0.0	-52.20	382.14	10.19	-42.01
CC(C)[N@H+](C)CC1=CC=CC=C1CNC(=O)[C@@H]1C2C=CC(CC2)[C@@H]1C(=O)[O-]	REAL300004394258	0	57	0.0	-57.82	404.43	11.84	-45.98
CC(C)[N@@H+](C)CC1=CC=CC=C1CNC(=O)[C@@H]1C2C=CC(CC2)[C@@H]1C(=O)[O-]	REAL300004394258	1	57	0.0	-56.61	400.88	12.36	-44.25
CCC(C(=O)[O-])C(=O)NCC1=CC=CC=C1C[N@H+](C)C(C)C	REAL300004394259	0	48	0.0	-43.55	356.89	8.58	-34.97
CCC(C(=O)[O-])C(=O)NCC1=CC=CC=C1C[N@@H+](C)C(C)C	REAL300004394259	1	48	0.0	-45.46	366.21	8.93	-36.53
CC(C)C(C(=O)[O-])C(=O)NCC1=CC=CC=C1C[N@H+](C)C(C)C	REAL300004394260	0	51	0.0	-43.11	372.74	9.16	-33.95
CC(C)C(C(=O)[O-])C(=O)NCC1=CC=CC=C1C[N@@H+](C)C(C)C	REAL300004394260	1	51	0.0	-41.00	374.19	9.50	-31.50
CC(C)[N@H+](C)CC1=CC=CC=C1CNC(=O)[C@H]1CCCC[C@H]1C(=O)[O-]	REAL300004394261	0	55	0.0	-60.75	394.82	11.25	-49.50
CC(C)[N@@H+](C)CC1=CC=CC=C1CNC(=O)[C@H]1CCCC[C@H]1C(=O)[O-]	REAL300004394261	1	55	0.0	-61.83	390.12	11.79	-50.04
CC(C)[N@H+](C)CC1=CC=CC=C1CNC(=O)CN1CCCC(C(=O)[O-])C1	REAL300004394262	1	57	0.0	-65.47	420.63	8.54	-56.93
CC(C)[N@@H+](C)CC1=CC=CC=C1CNC(=O)CN1CCCC(C(=O)[O-])C1	REAL300004394262	1	57	0.0	-76.23	411.05	8.73	-67.50
CC(C)[N@H+](C)CC1=CC=CC=C1CNC(=O)[C@@H]1C[C@H]1C(=O)[O-]	REAL300004394263	0	46	0.0	-66.58	357.80	9.03	-57.55
CC(C)[N@@H+](C)CC1=CC=CC=C1CNC(=O)[C@@H]1C[C@H]1C(=O)[O-]	REAL300004394263	1	46	0.0	-64.90	353.12	9.54	-55.36
CC(C)[N@H+](C)CC1=CC=CC=C1CNC(=O)C1(C(=O)[O-])CC1C1=CC=CC=C1	REAL300004394264	0	56	0.0	-43.39	421.36	12.33	-31.06
CC(C)[N@@H+](C)CC1=CC=CC=C1CNC(=O)C1(C(=O)[O-])CC1C1=CC=CC=C1	REAL300004394264	1	56	0.0	-32.08	410.56	12.78	-19.30
CC(C)[N@H+](C)CC1=CC=CC=C1CNC(=O)C1=C(CC(=O)[O-])C2=CC=CC=C2N1	REAL300004394265	0	56	0.0	-70.18	433.66	11.19	-58.99
CC(C)[N@@H+](C)CC1=CC=CC=C1CNC(=O)C1=C(CC(=O)[O-])C2=CC=CC=C2N1	REAL300004394265	1	56	0.0	-76.50	429.25	11.77	-64.73
CC(C)[N@H+](C)CC1=CC=CC=C1CNC(=O)CN1C=C(C(=O)[O-])C2=CC=CC=C21	REAL300004394266	0	56	0.0	-92.22	439.44	12.63	-79.59
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CC(C)[N@@H+](C)CC1=CC=CC=C1CNC(=O)C1=CC2=C(C(=O)[O-])C=CC=C2S1	REAL300004394291	1	52	0.0	-74.44	412.29	12.35	-62.09
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C[NH+](C)CCOC1=CC=C(CNC(=O)C2=CC=CC(C(=O)[O-])=N2)C=C1	REAL300004394317	0	46	0.0	-68.36	381.32	7.14	-61.22
C[NH+](C)CCOC1=CC=C(CNC(=O)CCC2=CC=C(C(=O)[O-])C=C2)C=C1	REAL300004394318	0	53	0.0	-80.10	429.26	10.37	-69.73
C[NH+](C)CCOC1=CC=C(CNC(=O)C2=CC=NC(C(=O)[O-])=C2)C=C1	REAL300004394319	0	46	0.0	-87.23	379.29	7.11	-80.12
C[NH+](C)CCOC1=CC=C(CNC(=O)C=CC2=CC=C(C(=O)[O-])C=C2)C=C1	REAL300004394320	0	51	0.0	-79.40	417.72	10.05	-69.35
C[NH+](C)CCOC1=CC=C(CNC(=O)C2=CC(C(=O)[O-])=CC([N+](=O)[O-])=C2)C=C1	REAL300004394321	0	49	0.0	-63.56	411.37	9.54	-54.02
C[NH+](C)CCOC1=CC=C(CNC(=O)C2=CC(C(=O)[O-])=CC([N+](=O)[O-])=C2)C=C1	REAL300004394322	0	49	0.0	-63.56	411.37	9.54	-54.02
C[NH+](C)CCOC1=CC=C(CNC(=O)C2=CC=C(C(=O)[O-])O2)C=C1	REAL300004394323	0	44	0.0	-66.68	369.63	7.27	-59.41
C[NH+](C)CCOC1=CC=C(CNC(=O)CCC2=CC=CC=C2C(=O)[O-])C=C1	REAL300004394324	0	53	0.0	-78.23	420.28	10.11	-68.12
C[NH+](C)CCOC1=CC=C(CNC(=O)CC2=CC=CC(C(=O)[O-])=C2)C=C1	REAL300004394325	0	50	0.0	-86.74	407.87	9.55	-77.19
C[NH+](C)CCOC1=CC=C(CNC(=O)C2(C(=O)[O-])CC2)C=C1	REAL300004394326	0	44	0.0	-64.37	355.86	7.38	-56.99
C[NH+](C)CCOC1=CC=C(CNC(=O)C2(C(=O)[O-])CC2)C=C1	REAL300004394327	0	44	0.0	-64.37	355.86	7.38	-56.99
C[NH+](C)CCOC1=CC=C(CNC(=O)C2CCCC(C(=O)[O-])C2)C=C1	REAL300004394328	0	53	0.0	-84.41	409.31	9.12	-75.29
C[NH+](C)CCOC1=CC=C(CNC(=O)C2=CC=C(C(=O)[O-])N=C2)C=C1	REAL300004394329	0	46	0.0	-75.25	379.07	7.11	-68.14
C[NH+](C)CCOC1=CC=C(CNC(=O)C2=CC=C(C(=O)[O-])C=N2)C=C1	REAL300004394330	0	46	0.0	-67.86	380.61	7.13	-60.73
C[NH+](C)CCOC1=CC=C(CNC(=O)CC(C)(C)CC(=O)[O-])C=C1	REAL300004394331	0	52	0.0	-76.43	392.36	8.31	-68.12
C[NH+](C)CCOC1=CC=C(CNC(=O)C2=CC=C(C(=O)[O-])C=C2F)C=C1	REAL300004394332	0	47	0.0	-75.31	387.72	8.94	-66.37
C[NH+](C)CCOC1=CC=C(CNC(=O)C2=CN=C(C(=O)[O-])C=N2)C=C1	REAL300004394333	0	45	0.0	-69.64	376.19	5.27	-64.37
C[NH+](C)CCOC1=CC=C(CNC(=O)[C@H]2CC[C@H](C(=O)[O-])CC2)C=C1	REAL300004394334	0	53	0.0	-74.72	408.00	9.09	-65.63
C[NH+](C)CCOC1=CC=C(CNC(=O)C2CCC(C(=O)[O-])CC2)C=C1	REAL300004394335	0	53	0.0	-83.79	401.48	8.93	-74.86
C[NH+](C)CCOC1=CC=C(CNC(=O)CC2=CC=C(C(=O)[O-])C=C2)C=C1	REAL300004394336	0	50	0.0	-87.02	407.86	9.56	-77.46
C[NH+](C)CCOC1=CC=C(CNC(=O)CN2C=C(C(=O)[O-])N=N2)C=C1	REAL300004394337	0	46	0.0	-89.00	385.02	5.53	-83.47
CC1=NC(C(=O)NCC2=CC=C(OCC[NH+](C)C)C=C2)=CC=C1C(=O)[O-]	REAL300004394338	0	49	0.0	-67.62	396.78	7.68	-59.94
C[NH+](C)CCOC1=CC=C(CNC(=O)C2=CC=C(C(=O)[O-])C=C2)C=C1	REAL300004394339	0	47	0.0	-75.25	383.19	8.87	-66.38
C[NH+](C)CCOC1=CC=C(CNC(=O)[C@H]2CC[C@@H](C(=O)[O-])C2)C=C1	REAL300004394340	0	50	0.0	-81.58	390.86	8.42	-73.16
C[NH+](C)CCOC1=CC=C(CNC(=O)C2=CC=CC(CC(=O)[O-])=C2)C=C1	REAL300004394341	0	50	0.0	-81.01	405.39	9.63	-71.38
C[NH+](C)CCOC1=CC=C(CNC(=O)C2=C(CC(=O)[O-])OC=C2)C=C1	REAL300004394342	0	47	0.0	-83.20	385.63	7.77	-75.43
CC1=COC(CC(=O)[O-])=C1C(=O)NCC1=CC=C(OCC[NH+](C)C)C=C1	REAL300004394343	0	50	0.0	-81.49	412.48	8.41	-73.08
C[NH+](C)CCOC1=CC=C(CNC(=O)C2=CC(C(=O)[O-])=CC=N2)C=C1	REAL300004394344	0	46	0.0	-76.34	380.79	7.16	-69.18
C[NH+](C)CCOC1=CC=C(CNC(=O)C23CC(C(=O)[O-])(C2)C3)C=C1	REAL300004394345	0	48	0.0	-74.27	386.63	8.44	-65.83
C[NH+](C)CCOC1=CC=C(CNC(=O)C2(C(=O)[O-])CCC2)C=C1	REAL300004394346	0	47	0.0	-65.61	370.00	7.85	-57.76
C[NH+](C)CCOC1=CC=C(CNC(=O)C(C)(C)C(=O)[O-])C=C1	REAL300004394347	0	46	0.0	-82.50	362.95	8.14	-74.36
C[NH+](C)CCOC1=CC=C(CNC(=O)CC2CCC(C(=O)[O-])CC2)C=C1	REAL300004394348	0	56	0.0	-82.66	428.02	9.80	-72.86
C[NH+](C)CCOC1=CC=C(CNC(=O)C23CCC(C(=O)[O-])(CC2)C3)C=C1	REAL300004394349	0	54	0.0	-83.21	417.38	9.27	-73.94
C[NH+](C)CCOC1=CC=C(CNC(=O)C23CCC(C(=O)[O-])(CC2)CC3)C=C1	REAL300004394350	0	57	0.0	-76.49	426.76	9.78	-66.71
C[NH+](C)CCOC1=CC=C(CNC(=O)CC(C)(C)CC(=O)[O-])C=C1	REAL300004394351	0	52	0.0	-76.43	392.36	8.31	-68.12
C[NH+](C)CCOC1=CC=C(CNC(=O)CCCC(=O)[O-])C=C1	REAL300004394352	0	46	0.0	-80.37	370.00	7.49	-72.88
CC(CC(=O)[O-])CC(=O)NCC1=CC=C(OCC[NH+](C)C)C=C1	REAL300004394353	0	49	0.0	-78.94	382.61	7.92	-71.02
C[NH+](C)CCOC1=CC=C(CNC(=O)C2=CC=NC3=C(C(=O)[O-])C=NN32)C=C1	REAL300004394354	0	49	0.0	-78.75	405.06	8.18	-70.57
C[NH+](C)CCOC1=CC=C(CNC(=O)C2=C(CC(=O)[O-])C3=CC=CC=C3N2)C=C1	REAL300004394355	0	54	0.0	-87.44	435.34	9.57	-77.87
C[NH+](C)CCOC1=CC=C(CNC(=O)C2=NOC(C(=O)[O-])=C2)C=C1	REAL300004394356	0	43	0.0	-66.29	364.06	6.44	-59.85
C[NH+](C)CCOC1=CC=C(CNC(=O)C2(C(=O)[O-])CCCC2)C=C1	REAL300004394357	0	50	0.0	-68.49	387.36	8.54	-59.95
CC1=C(C(=O)NCC2=CC=C(OCC[NH+](C)C)C=C2)C=C(C(=O)[O-])O1	REAL300004394358	0	47	0.0	-70.39	386.33	8.03	-62.36
CC1=C(C(=O)[O-])OC(C(=O)NCC2=CC=C(OCC[NH+](C)C)C=C2)=C1	REAL300004394359	0	47	0.0	-67.30	387.55	7.85	-59.45
C[NH+](C)CCOC1=CC=C(CNC(=O)CN2C=C(C(=O)[O-])C=N2)C=C1	REAL300004394360	0	47	0.0	-85.46	389.94	7.01	-78.45
C[NH+](C)CCOC1=CC=C(CNC(=O)C2=CC=C(C=CC(=O)[O-])O2)C=C1	REAL300004394361	0	48	0.0	-69.02	402.75	8.46	-60.56
C[NH+](C)CCOC1=CC=C(CNC(=O)C2(C(=O)[O-])CC3(CCC3)C2)C=C1	REAL300004394362	0	54	0.0	-65.62	414.33	9.58	-56.04
C[NH+](C)CCOC1=CC=C(CNC(=O)C2=CC=C(OCC(=O)[O-])C=C2)C=C1	REAL300004394363	0	51	0.0	-75.08	414.20	9.16	-65.92
C[NH+](C)CCOC1=CC=C(CNC(=O)CCSCC(=O)[O-])C=C1	REAL300004394364	0	47	0.0	-74.09	393.03	8.07	-66.02
C[NH+](C)CCOC1=CC=C(CNC(=O)C2=CC=C(C(=O)[O-])C=N2)C=C1	REAL300004394365	0	46	0.0	-67.86	380.61	7.13	-60.73
C[NH+](C)CCOC1=CC=C(CNC(=O)COCC(=O)[O-])C=C1	REAL300004394366	0	44	0.0	-82.77	362.13	6.74	-76.03
CN1N=C(C(=O)[O-])C=C1C(=O)NCC1=CC=C(OCC[NH+](C)C)C=C1	REAL300004394367	0	47	0.0	-74.49	384.99	6.53	-67.96
C[C@@H]1C[C@H](C(=O)NCC2=CC=C(OCC[NH+](C)C)C=C2)O[C@H]1C(=O)[O-]	REAL300004394368	0	51	0.0	-83.37	405.53	8.39	-74.98
C[NH+](C)CCOC1=CC=C(CNC(=O)C(C)(C)CCC(=O)[O-])C=C1	REAL300004394369	0	52	0.0	-82.00	401.16	8.43	-73.57
C[NH+](C)CCOC1=CC=C(CNC(=O)C2=CC=C(CC(=O)[O-])C=C2)C=C1	REAL300004394370	0	50	0.0	-74.06	405.38	9.64	-64.42
C[NH+](C)CCOC1=CC=C(CNC(=O)C2=CC=C(C=CC(=O)[O-])C=C2)C=C1	REAL300004394371	0	51	0.0	-76.41	415.27	10.17	-66.24
C[NH+](C)CCOC1=CC=C(CNC(=O)C=CC2=CC(C(=O)[O-])=CO2)C=C1	REAL300004394372	0	48	0.0	-76.80	402.27	8.30	-68.50
C[NH+](C)CCOC1=CC=C(CNC(=O)C2=CC=CC=C2CCC(=O)[O-])C=C1	REAL300004394373	0	53	0.0	-86.25	418.42	10.42	-75.83
C[NH+](C)CCOC1=CC=C(CNC(=O)COCC2=C(C(=O)[O-])N=CO2)C=C1	REAL300004394374	0	50	0.0	-88.66	415.97	4.62	-84.04
C[NH+](C)CCOC1=CC=C(CNC(=O)C=CC2=CC=C(C(=O)[O-])O2)C=C1	REAL300004394375	0	48	0.0	-73.28	403.80	8.69	-64.59
C[NH+](C)CCOC1=CC=C(CNC(=O)[C@H]2CC[C@@H](C(=O)[O-])C2)C=C1	REAL300004394376	0	50	0.0	-81.58	390.86	8.42	-73.16
CC1=CC=C(C(=O)NCC2=CC=C(OCC[NH+](C)C)C=C2)C=C1C(=O)[O-]	REAL300004394377	0	50	0.0	-85.63	399.19	9.40	-76.23
C[NH+](C)CCOC1=CC=C(CNC(=O)C2=CN=CC(C(=O)[O-])=C2)C=C1	REAL300004394378	0	46	0.0	-77.42	378.36	7.09	-70.33
CC1=NC=C(C(=O)[O-])C=C1C(=O)NCC1=CC=C(OCC[NH+](C)C)C=C1	REAL300004394379	0	49	0.0	-65.13	394.53	7.72	-57.41
C[NH+](C)CCOC1=CC=C(CNC(=O)CN2C=CC(C(=O)[O-])=N2)C=C1	REAL300004394380	0	47	0.0	-96.74	389.28	7.04	-89.70
C[NH+](C)CCOC1=CC=C(CNC(=O)CCCN2C=CC(C(=O)[O-])=N2)C=C1	REAL300004394381	0	53	0.0	-96.49	432.88	8.42	-88.07
C[NH+](C)CCOC1=CC=C(CNC(=O)[C@H]2CC[C@H]2C(=O)[O-])C=C1	REAL300004394382	0	47	0.0	-76.75	371.77	7.73	-69.02
C[NH+](C)CCOC1=CC=C(CNC(=O)[C@H]2CC[C@@H](CCC(=O)[O-])O2)C=C1	REAL300004394383	0	54	0.0	-85.17	426.93	8.80	-76.37
C[NH+](C)CCOC1=CC=C(CNC(=O)CC[C@@H]2C[C@H](C(=O)[O-])CO2)C=C1	REAL300004394384	0	54	0.0	-77.62	426.01	7.66	-69.96
C[NH+](C)CCOC1=CC=C(CNC(=O)[C@H]2CC[C@H]2C(=O)[O-])C=C1	REAL300004394385	0	47	0.0	-76.75	371.77	7.73	-69.02
C[NH+](C)CCOC1=CC=C(CNC(=O)[C@H]2C[C@H]2C(=O)[O-])C=C1	REAL300004394386	0	44	0.0	-84.16	357.14	7.35	-76.81
CC1=C(C(=O)NCC2=CC=C(OCC[NH+](C)C)C=C2)OC(C(=O)[O-])=C1	REAL300004394387	0	47	0.0	-67.10	387.44	7.94	-59.16
C[NH+](C)CCOC1=CC=C(CNC(=O)[C@@H]2C3C=CC(CC3)[C@@H]2C(=O)[O-])C=C1	REAL300004394388	0	55	0.0	-76.41	414.49	10.03	-66.38
CCC(C(=O)[O-])C(=O)NCC1=CC=C(OCC[NH+](C)C)C=C1	REAL300004394389	0	46	0.0	-63.63	362.81	7.41	-56.22
CC(C)C(C(=O)[O-])C(=O)NCC1=CC=C(OCC[NH+](C)C)C=C1	REAL300004394390	0	49	0.0	-72.39	378.58	7.62	-64.77
C[NH+](C)CCOC1=CC=C(CNC(=O)[C@H]2CCCC[C@H]2C(=O)[O-])C=C1	REAL300004394391	0	53	0.0	-83.71	396.57	9.63	-74.08
C[NH+](C)CCOC1=CC=C(CNC(=O)CN2CCCC(C(=O)[O-])C2)C=C1	REAL300004394392	1	55	0.0	-74.90	422.38	6.92	-67.98
C[NH+](C)CCOC1=CC=C(CNC(=O)[C@@H]2C[C@H]2C(=O)[O-])C=C1	REAL300004394393	0	44	0.0	-74.37	359.56	7.41	-66.96
C[NH+](C)CCOC1=CC=C(CNC(=O)C2(C(=O)[O-])CC2C2=CC=CC=C2)C=C1	REAL300004394394	0	54	0.0	-65.85	425.32	10.86	-54.99
C[NH+](C)CCOC1=CC=C(CNC(=O)C2=C(CC(=O)[O-])C3=CC=CC=C3N2)C=C1	REAL300004394395	0	54	0.0	-87.44	435.34	9.57	-77.87
C[NH+](C)CCOC1=CC=C(CNC(=O)CN2C=C(C(=O)[O-])C3=CC=CC=C32)C=C1	REAL300004394396	0	54	0.0	-95.00	441.21	11.00	-84.00
C[NH+](C)CCOC1=CC=C(CNC(=O)C2CC3(CC3C(=O)[O-])C2)C=C1	REAL300004394397	0	51	0.0	-88.63	401.16	10.03	-78.60
C[NH+](C)CCOC1=CC=C(CNC(=O)[C@H]2C[C@@H](C(=O)[O-])C2)C=C1	REAL300004394398	0	47	0.0	-80.38	375.29	7.86	-72.52
CC(C)[C@@]1(C(=O)[O-])C[C@@H]1C(=O)NCC1=CC=C(OCC[NH+](C)C)C=C1	REAL300004394399	0	53	0.0	-83.60	416.41	9.94	-73.66
CC1=CC=C(C(=O)[O-])C=C1C(=O)NCC1=CC=C(OCC[NH+](C)C)C=C1	REAL300004394400	0	50	0.0	-68.16	399.25	9.54	-58.62
C[NH+](C)CCOC1=CC=C(CNC(=O)C2CC(C)(C(=O)[O-])C2)C=C1	REAL300004394401	0	50	0.0	-69.78	392.36	8.29	-61.49
C[NH+](C)CCOC1=CC=C(CNC(=O)C2=C(C(=O)[O-])SC=C2)C=C1	REAL300004394402	0	44	0.0	-87.81	370.27	8.83	-78.98
C[NH+](C)CCOC1=CC=C(CNC(=O)C2=CC(C(=O)[O-])=NN2)C=C1	REAL300004394403	0	44	0.0	-79.51	367.07	5.28	-74.23
CC1=C(C(=O)[O-])C=NC=C1C(=O)NCC1=CC=C(OCC[NH+](C)C)C=C1	REAL300004394404	0	49	0.0	-75.11	388.84	7.63	-67.48
CCCC(C(=O)[O-])C(=O)NCC1=CC=C(OCC[NH+](C)C)C=C1	REAL300004394405	0	49	0.0	-67.84	389.50	8.09	-59.75
CC1=CC(C(=O)[O-])=CC=C1C(=O)NCC1=CC=C(OCC[NH+](C)C)C=C1	REAL300004394406	0	50	0.0	-75.02	399.13	9.56	-65.46
C[NH+](C)CCOC1=CC=C(CNC(=O)C2=CC=C(C(=O)[O-])C=C2Cl)C=C1	REAL300004394407	0	47	0.0	-73.91	395.67	9.38	-64.53
C[NH+](C)CCOC1=CC=C(CNC(=O)C2CC3(CC(C(=O)[O-])C3)C2)C=C1	REAL300004394408	0	54	0.0	-78.17	424.13	9.73	-68.44
COC1=CC(C(=O)[O-])=NC(C(=O)NCC2=CC=C(OCC[NH+](C)C)C=C2)=C1	REAL300004394409	0	50	0.0	-66.11	411.04	6.47	-59.64
CN1C(C(=O)[O-])=CC=C1C(=O)NCC1=CC=C(OCC[NH+](C)C)C=C1	REAL300004394410	0	48	0.0	-76.13	385.64	8.08	-68.05
C[NH+](C)CCOC1=CC=C(CNC(=O)C2(C(=O)[O-])CC=CC2)C=C1	REAL300004394411	0	48	0.0	-67.98	379.67	8.40	-59.58
C[NH+](C)CCOC1=CC=C(CNC(=O)C2=CC=C(CCC(=O)[O-])C=C2)C=C1	REAL300004394412	0	53	0.0	-74.87	426.77	10.46	-64.41
CC1=NNC(C(=O)NCC2=CC=C(OCC[NH+](C)C)C=C2)=C1C(=O)[O-]	REAL300004394413	0	47	0.0	-82.07	378.75	6.68	-75.39
C[NH+](C)CCOC1=CC=C(CNC(=O)CC2(CC(=O)[O-])CC2)C=C1	REAL300004394414	0	50	0.0	-73.37	394.75	8.61	-64.76
C[NH+](C)CCOC1=CC=C(CNC(=O)C2CC3(C2)C(C(=O)[O-])C3(F)F)C=C1	REAL300004394415	0	51	0.0	-75.85	417.28	9.36	-66.49
C[NH+](C)CCOC1=CC=C(CNC(=O)C2=CSC(C(=O)[O-])=N2)C=C1	REAL300004394416	0	43	0.0	-65.49	372.87	6.01	-59.48
COC(C(=O)[O-])C(=O)NCC1=CC=C(OCC[NH+](C)C)C=C1	REAL300004394417	0	44	0.0	-67.97	359.24	6.59	-61.38
C[NH+](C)CCOC1=CC=C(CNC(=O)[C@@]2(C)C[C@H]2C(=O)[O-])C=C1	REAL300004394418	0	47	0.0	-74.01	379.14	7.91	-66.10
CC1=C(C(=O)NCC2=CC=C(OCC[NH+](C)C)C=C2)C=C(C(=O)[O-])S1	REAL300004394419	0	47	0.0	-68.29	393.63	8.72	-59.57
CC1=C(C(=O)[O-])C=CC(F)=C1C(=O)NCC1=CC=C(OCC[NH+](C)C)C=C1	REAL300004394420	0	50	0.0	-71.57	411.08	9.29	-62.28
C[NH+](C)CCOC1=CC=C(CNC(=O)C2=CC3=C(C(=O)[O-])C=CC=C3S2)C=C1	REAL300004394421	0	50	0.0	-86.84	418.36	10.15	-76.69
C[NH+](C)CCOC1=CC=C(CNC(=O)CCC2=CC=CN=C2C(=O)[O-])C=C1	REAL300004394422	0	52	0.0	-81.93	416.83	8.34	-73.59
C[NH+](C)CCOC1=CC=C(CNC(=O)C23CC(C(=O)[O-])(C2)CO3)C=C1	REAL300004394423	0	49	0.0	-71.09	393.00	6.46	-64.63
C[NH+](C)CCOC1=CC=C(CNC(=O)/C=C/C2=CC=C(C(=O)[O-])C=C2)C=C1	REAL300004394424	0	51	0.0	-79.37	417.72	10.05	-69.32
CC1CC1(C(=O)[O-])C(=O)NCC1=CC=C(OCC[NH+](C)C)C=C1	REAL300004394425	0	47	0.0	-64.55	369.68	8.14	-56.41
C[NH+](C)CCOC1=CC=C(CNC(=O)C2(C(=O)[O-])CC3(CCC3)C2)C=C1	REAL300004394426	0	54	0.0	-65.62	414.33	9.58	-56.04
CN1N=CC(C(=O)[O-])=C1C(=O)NCC1=CC=C(OCC[NH+](C)C)C=C1	REAL300004394427	0	47	0.0	-78.24	389.45	6.32	-71.92
C[NH+](C)CCOC1=CC=C(CNC(=O)C2=CC3=C(N2)C(C(=O)[O-])=CS3)C=C1	REAL300004394428	0	48	0.0	-68.88	408.37	7.87	-61.01
C[NH+](C)CCOC1=CC=C(CNC(=O)C2=CC3=C(C=C(C(=O)[O-])S3)N2)C=C1	REAL300004394429	0	48	0.0	-75.48	408.55	8.02	-67.46
C[NH+](C)CCOC1=CC=C(CNC(=O)C2=CC3=C(N2)C(C(=O)[O-])=CO3)C=C1	REAL300004394430	0	48	0.0	-69.61	399.72	7.02	-62.59
CC1=C(C(=O)[O-])C=CC=C1C(=O)NCC1=CC=C(OCC[NH+](C)C)C=C1	REAL300004394431	0	50	0.0	-82.58	393.19	9.43	-73.15
C[NH+](C)CCOC1=CC=C(CNC(=O)C=CC2=CC=C(C(=O)[O-])N=C2)C=C1	REAL300004394432	0	50	0.0	-80.79	413.49	8.29	-72.50
C=C1CCC1(C(=O)[O-])C(=O)NCC1=CC=C(OCC[NH+](C)C)C=C1	REAL300004394433	0	48	0.0	-67.06	384.59	8.24	-58.82
C[NH+](C)CCOC1=CC=C(CNC(=O)C2=CC(C(=O)[O-])=CS2)C=C1	REAL300004394434	0	44	0.0	-81.09	376.42	7.87	-73.22
C[NH+](C)CCOC1=CC=C(CNC(=O)[C@@H]2[C@H]3CC[C@H](O3)[C@@H]2C(=O)[O-])C=C1	REAL300004394435	0	52	0.0	-81.36	403.51	7.12	-74.24
C[NH+](C)CCOC1=CC=C(CNC(=O)C2=CC=CC3=C(C(=O)[O-])C=CC=C23)C=C1	REAL300004394436	0	53	0.0	-80.63	419.20	10.93	-69.70
CC(C)[C@]1(C(=O)NCC2=CC=C(OCC[NH+](C)C)C=C2)C[C@H]1C(=O)[O-]	REAL300004394437	0	53	0.0	-74.43	412.06	8.95	-65.48
CC1=CC(C(=O)[O-])=CC=C1CC(=O)NCC1=CC=C(OCC[NH+](C)C)C=C1	REAL300004394438	0	53	0.0	-88.09	424.58	10.02	-78.07
C[NH+](C)CCOC1=CC=C(CNC(=O)CC2=CC(C(=O)[O-])=CS2)C=C1	REAL300004394439	0	47	0.0	-85.31	399.42	8.69	-76.62
C[NH+](C)CCOC1=CC=C(CNC(=O)CC2=CC=C(C(=O)[O-])C(F)=C2)C=C1	REAL300004394440	0	50	0.0	-89.67	412.42	9.58	-80.09
C[NH+](C)CCOC1=CC=C(CNC(=O)[C@H]2[C@@H](C(=O)[O-])C2(C)C)C=C1	REAL300004394441	0	50	0.0	-78.37	389.82	8.42	-69.95
C[NH+](C)CCOC1=CC=C(CNC(=O)C23CCC(C(=O)[O-])(CC2)CC3)C=C1	REAL300004394442	0	57	0.0	-76.49	426.76	9.78	-66.71
O=C([O-])C1CCC[N@H+](CC(=O)NCC2=CC=C(OCC3=CC=CC=N3)C=C2)C1	REAL300004394518	0	53	0.0	-51.60	420.74	9.01	-42.59
O=C([O-])C1CCC[N@@H+](CC(=O)NCC2=CC=C(OCC3=CC=CC=N3)C=C2)C1	REAL300004394518	1	53	0.0	-49.92	414.53	8.99	-40.93
C[NH+](C)CCOC1=CC=CC(CNC(=O)C2=CC=C(C(=O)[O-])C=C2)=C1	REAL300004394562	0	47	0.0	-74.34	383.19	8.88	-65.46
C[NH+](C)CCOC1=CC=CC(CNC(=O)C2=CC=CC(OCC(=O)[O-])=C2)=C1	REAL300004394563	0	51	0.0	-81.81	414.29	9.14	-72.67
C[NH+](C)CCOC1=CC=CC(CNC(=O)C2=CC=CC(C(=O)[O-])=C2)=C1	REAL300004394564	0	47	0.0	-84.63	383.21	8.87	-75.76
C[NH+](C)CCOC1=CC=CC(CNC(=O)C2=CC=C(C(=O)[O-])S2)=C1	REAL300004394565	0	44	0.0	-69.14	377.50	8.03	-61.11
C[NH+](C)CCOC1=CC=CC(CNC(=O)C2=CC=CC(C(=O)[O-])=N2)=C1	REAL300004394566	0	46	0.0	-67.53	381.31	7.15	-60.38
C[NH+](C)CCOC1=CC=CC(CNC(=O)CCC2=CC=C(C(=O)[O-])C=C2)=C1	REAL300004394567	0	53	0.0	-79.66	429.27	10.36	-69.30
C[NH+](C)CCOC1=CC=CC(CNC(=O)C2=CC=NC(C(=O)[O-])=C2)=C1	REAL300004394568	0	46	0.0	-85.96	379.29	7.11	-78.85
C[NH+](C)CCOC1=CC=CC(CNC(=O)C=CC2=CC=C(C(=O)[O-])C=C2)=C1	REAL300004394569	0	51	0.0	-78.69	417.73	10.05	-68.64
C[NH+](C)CCOC1=CC=CC(CNC(=O)C2=CC(C(=O)[O-])=CC([N+](=O)[O-])=C2)=C1	REAL300004394570	0	49	0.0	-73.62	411.36	9.54	-64.08
C[NH+](C)CCOC1=CC=CC(CNC(=O)C2=CC(C(=O)[O-])=CC([N+](=O)[O-])=C2)=C1	REAL300004394571	0	49	0.0	-73.62	411.36	9.54	-64.08
C[NH+](C)CCOC1=CC=CC(CNC(=O)C2=CC=C(C(=O)[O-])O2)=C1	REAL300004394572	0	44	0.0	-66.00	369.64	7.26	-58.74
C[NH+](C)CCOC1=CC=CC(CNC(=O)CCC2=CC=CC=C2C(=O)[O-])=C1	REAL300004394573	0	53	0.0	-74.34	420.56	10.12	-64.22
C[NH+](C)CCOC1=CC=CC(CNC(=O)CC2=CC=CC(C(=O)[O-])=C2)=C1	REAL300004394574	0	50	0.0	-83.70	407.88	9.54	-74.16
C[NH+](C)CCOC1=CC=CC(CNC(=O)C2(C(=O)[O-])CC2)=C1	REAL300004394575	0	44	0.0	-61.56	353.75	7.43	-54.13
C[NH+](C)CCOC1=CC=CC(CNC(=O)C2(C(=O)[O-])CC2)=C1	REAL300004394576	0	44	0.0	-61.56	353.75	7.43	-54.13
C[NH+](C)CCOC1=CC=CC(CNC(=O)C2CCCC(C(=O)[O-])C2)=C1	REAL300004394577	0	53	0.0	-84.98	402.79	8.95	-76.03
C[NH+](C)CCOC1=CC=CC(CNC(=O)C2=CC=C(C(=O)[O-])N=C2)=C1	REAL300004394578	0	46	0.0	-74.39	379.07	7.11	-67.28
C[NH+](C)CCOC1=CC=CC(CNC(=O)C2=CC=C(C(=O)[O-])C=N2)=C1	REAL300004394579	0	46	0.0	-67.02	380.61	7.13	-59.89
C[NH+](C)CCOC1=CC=CC(CNC(=O)CC(C)(C)CC(=O)[O-])=C1	REAL300004394580	0	52	0.0	-75.23	392.35	8.31	-66.92
C[NH+](C)CCOC1=CC=CC(CNC(=O)C2=CC=C(C(=O)[O-])C=C2F)=C1	REAL300004394581	0	47	0.0	-74.33	387.73	8.94	-65.39
C[NH+](C)CCOC1=CC=CC(CNC(=O)C2=CN=C(C(=O)[O-])C=N2)=C1	REAL300004394582	0	45	0.0	-68.77	376.18	5.28	-63.49
C[NH+](C)CCOC1=CC=CC(CNC(=O)[C@H]2CC[C@H](C(=O)[O-])CC2)=C1	REAL300004394583	0	53	0.0	-74.75	409.33	9.12	-65.63
C[NH+](C)CCOC1=CC=CC(CNC(=O)C2CCC(C(=O)[O-])CC2)=C1	REAL300004394584	0	53	0.0	-78.79	401.48	8.93	-69.86
C[NH+](C)CCOC1=CC=CC(CNC(=O)CC2=CC=C(C(=O)[O-])C=C2)=C1	REAL300004394585	0	50	0.0	-86.26	407.86	9.56	-76.70
C[NH+](C)CCOC1=CC=CC(CNC(=O)CN2C=C(C(=O)[O-])N=N2)=C1	REAL300004394586	0	46	0.0	-88.04	385.02	5.54	-82.50
CC1=NC(C(=O)NCC2=CC=CC(OCC[NH+](C)C)=C2)=CC=C1C(=O)[O-]	REAL300004394587	0	49	0.0	-66.81	396.79	7.66	-59.15
C[NH+](C)CCOC1=CC=CC(CNC(=O)C2=CC=C(C(=O)[O-])C=C2)=C1	REAL300004394588	0	47	0.0	-74.34	383.19	8.88	-65.46
C[NH+](C)CCOC1=CC=CC(CNC(=O)[C@H]2CC[C@@H](C(=O)[O-])C2)=C1	REAL300004394589	0	50	0.0	-81.52	390.53	8.48	-73.04
C[NH+](C)CCOC1=CC=CC(CNC(=O)C2=CC=CC(CC(=O)[O-])=C2)=C1	REAL300004394590	0	50	0.0	-78.68	405.39	9.64	-69.04
C[NH+](C)CCOC1=CC=CC(CNC(=O)C2=C(CC(=O)[O-])OC=C2)=C1	REAL300004394591	0	47	0.0	-80.08	385.65	7.78	-72.30
CC1=COC(CC(=O)[O-])=C1C(=O)NCC1=CC=CC(OCC[NH+](C)C)=C1	REAL300004394592	0	50	0.0	-82.24	412.49	8.41	-73.83
C[NH+](C)CCOC1=CC=CC(CNC(=O)C2=CC(C(=O)[O-])=CC=N2)=C1	REAL300004394593	0	46	0.0	-75.20	380.80	7.15	-68.05
C[NH+](C)CCOC1=CC=CC(CNC(=O)C23CC(C(=O)[O-])(C2)C3)=C1	REAL300004394594	0	48	0.0	-73.35	386.63	8.44	-64.91
C[NH+](C)CCOC1=CC=CC(CNC(=O)C2(C(=O)[O-])CCC2)=C1	REAL300004394595	0	47	0.0	-66.93	370.00	7.85	-59.08
C[NH+](C)CCOC1=CC=CC(CNC(=O)C(C)(C)C(=O)[O-])=C1	REAL300004394596	0	46	0.0	-80.87	363.08	8.07	-72.80
C[NH+](C)CCOC1=CC=CC(CNC(=O)CC2CCC(C(=O)[O-])CC2)=C1	REAL300004394597	0	56	0.0	-81.86	428.00	9.81	-72.05
C[NH+](C)CCOC1=CC=CC(CNC(=O)C23CCC(C(=O)[O-])(CC2)C3)=C1	REAL300004394598	0	54	0.0	-82.16	417.17	9.26	-72.90
C[NH+](C)CCOC1=CC=CC(CNC(=O)C23CCC(C(=O)[O-])(CC2)CC3)=C1	REAL300004394599	0	57	0.0	-75.24	426.77	9.77	-65.47
C[NH+](C)CCOC1=CC=CC(CNC(=O)CC(C)(C)CC(=O)[O-])=C1	REAL300004394600	0	52	0.0	-75.23	392.35	8.31	-66.92
C[NH+](C)CCOC1=CC=CC(CNC(=O)CCCC(=O)[O-])=C1	REAL300004394601	0	46	0.0	-79.00	370.01	7.47	-71.53
CC(CC(=O)[O-])CC(=O)NCC1=CC=CC(OCC[NH+](C)C)=C1	REAL300004394602	0	49	0.0	-77.57	382.61	7.92	-69.65
C[NH+](C)CCOC1=CC=CC(CNC(=O)C2=CC=NC3=C(C(=O)[O-])C=NN32)=C1	REAL300004394603	0	49	0.0	-78.06	405.06	8.18	-69.88
C[NH+](C)CCOC1=CC=CC(CNC(=O)C2=C(CC(=O)[O-])C3=CC=CC=C3N2)=C1	REAL300004394604	0	54	0.0	-84.99	435.35	9.57	-75.42
C[NH+](C)CCOC1=CC=CC(CNC(=O)C2=NOC(C(=O)[O-])=C2)=C1	REAL300004394605	0	43	0.0	-65.27	364.07	6.44	-58.83
C[NH+](C)CCOC1=CC=CC(CNC(=O)C2(C(=O)[O-])CCCC2)=C1	REAL300004394606	0	50	0.0	-69.72	387.36	8.55	-61.17
CC1=C(C(=O)NCC2=CC=CC(OCC[NH+](C)C)=C2)C=C(C(=O)[O-])O1	REAL300004394607	0	47	0.0	-69.68	386.34	8.01	-61.67
CC1=C(C(=O)[O-])OC(C(=O)NCC2=CC=CC(OCC[NH+](C)C)=C2)=C1	REAL300004394608	0	47	0.0	-66.37	387.55	7.85	-58.52
C[NH+](C)CCOC1=CC=CC(CNC(=O)CN2C=C(C(=O)[O-])C=N2)=C1	REAL300004394609	0	47	0.0	-84.37	389.95	7.01	-77.36
C[NH+](C)CCOC1=CC=CC(CNC(=O)C2=CC=C(C=CC(=O)[O-])O2)=C1	REAL300004394610	0	48	0.0	-68.50	402.75	8.46	-60.04
C[NH+](C)CCOC1=CC=CC(CNC(=O)C2(C(=O)[O-])CC3(CCC3)C2)=C1	REAL300004394611	0	54	0.0	-67.12	414.34	9.56	-57.56
C[NH+](C)CCOC1=CC=CC(CNC(=O)C2=CC=C(OCC(=O)[O-])C=C2)=C1	REAL300004394612	0	51	0.0	-74.34	414.21	9.15	-65.19
C[NH+](C)CCOC1=CC=CC(CNC(=O)CCSCC(=O)[O-])=C1	REAL300004394613	0	47	0.0	-73.35	393.04	8.06	-65.29
C[NH+](C)CCOC1=CC=CC(CNC(=O)C2=CC=C(C(=O)[O-])C=N2)=C1	REAL300004394614	0	46	0.0	-67.02	380.61	7.13	-59.89
C[NH+](C)CCOC1=CC=CC(CNC(=O)COCC(=O)[O-])=C1	REAL300004394615	0	44	0.0	-81.33	362.14	6.72	-74.61
CN1N=C(C(=O)[O-])C=C1C(=O)NCC1=CC(OCC[NH+](C)C)=CC=C1	REAL300004394616	0	47	0.0	-73.54	385.65	6.53	-67.01
C[C@@H]1C[C@H](C(=O)NCC2=CC=CC(OCC[NH+](C)C)=C2)O[C@H]1C(=O)[O-]	REAL300004394617	0	51	0.0	-80.92	405.53	8.38	-72.54
C[NH+](C)CCOC1=CC=CC(CNC(=O)C(C)(C)CCC(=O)[O-])=C1	REAL300004394618	0	52	0.0	-80.29	401.17	8.42	-71.87
C[NH+](C)CCOC1=CC=CC(CNC(=O)C2=CC=C(CC(=O)[O-])C=C2)=C1	REAL300004394619	0	50	0.0	-72.01	405.39	9.64	-62.37
C[NH+](C)CCOC1=CC=CC(CNC(=O)C2=CC=C(C=CC(=O)[O-])C=C2)=C1	REAL300004394620	0	51	0.0	-75.67	415.27	10.16	-65.51
C[NH+](C)CCOC1=CC=CC(CNC(=O)C=CC2=CC(C(=O)[O-])=CO2)=C1	REAL300004394621	0	48	0.0	-75.92	402.28	8.30	-67.62
C[NH+](C)CCOC1=CC=CC(CNC(=O)C2=CC=CC=C2CCC(=O)[O-])=C1	REAL300004394622	0	53	0.0	-84.89	418.11	10.44	-74.45
C[NH+](C)CCOC1=CC=CC(CNC(=O)COCC2=C(C(=O)[O-])N=CO2)=C1	REAL300004394623	0	50	0.0	-85.55	415.98	4.62	-80.93
C[NH+](C)CCOC1=CC=CC(CNC(=O)C=CC2=CC=C(C(=O)[O-])O2)=C1	REAL300004394624	0	48	0.0	-72.61	403.80	8.68	-63.93
C[NH+](C)CCOC1=CC=CC(CNC(=O)[C@H]2CC[C@@H](C(=O)[O-])C2)=C1	REAL300004394625	0	50	0.0	-81.52	390.53	8.48	-73.04
CC1=CC=C(C(=O)NCC2=CC=CC(OCC[NH+](C)C)=C2)C=C1C(=O)[O-]	REAL300004394626	0	50	0.0	-84.23	399.18	9.40	-74.83
C[NH+](C)CCOC1=CC=CC(CNC(=O)C2=CN=CC(C(=O)[O-])=C2)=C1	REAL300004394627	0	46	0.0	-76.27	378.36	7.09	-69.18
CC1=NC=C(C(=O)[O-])C=C1C(=O)NCC1=CC=CC(OCC[NH+](C)C)=C1	REAL300004394628	0	49	0.0	-64.18	394.70	7.72	-56.46
C[NH+](C)CCOC1=CC=CC(CNC(=O)CN2C=CC(C(=O)[O-])=N2)=C1	REAL300004394629	0	47	0.0	-97.04	389.28	7.05	-89.99
C[NH+](C)CCOC1=CC=CC(CNC(=O)CCCN2C=CC(C(=O)[O-])=N2)=C1	REAL300004394630	0	53	0.0	-96.41	432.88	8.42	-87.99
C[NH+](C)CCOC1=CC=CC(CNC(=O)[C@H]2CC[C@H]2C(=O)[O-])=C1	REAL300004394631	0	47	0.0	-68.14	370.75	7.68	-60.46
C[NH+](C)CCOC1=CC=CC(CNC(=O)[C@H]2CC[C@@H](CCC(=O)[O-])O2)=C1	REAL300004394632	0	54	0.0	-84.09	427.04	8.82	-75.27
C[NH+](C)CCOC1=CC=CC(CNC(=O)CC[C@@H]2C[C@H](C(=O)[O-])CO2)=C1	REAL300004394633	0	54	0.0	-76.35	426.00	7.68	-68.67
C[NH+](C)CCOC1=CC=CC(CNC(=O)[C@H]2CC[C@H]2C(=O)[O-])=C1	REAL300004394634	0	47	0.0	-68.14	370.75	7.68	-60.46
C[NH+](C)CCOC1=CC=CC(CNC(=O)[C@H]2C[C@H]2C(=O)[O-])=C1	REAL300004394635	0	44	0.0	-71.01	357.96	7.32	-63.69
CC1=C(C(=O)NCC2=CC=CC(OCC[NH+](C)C)=C2)OC(C(=O)[O-])=C1	REAL300004394636	0	47	0.0	-66.39	387.44	7.94	-58.45
C[NH+](C)CCOC1=CC=CC(CNC(=O)[C@@H]2C3C=CC(CC3)[C@@H]2C(=O)[O-])=C1	REAL300004394637	0	55	0.0	-78.66	414.77	9.94	-68.72
CCC(C(=O)[O-])C(=O)NCC1=CC=CC(OCC[NH+](C)C)=C1	REAL300004394638	0	46	0.0	-66.24	361.98	7.54	-58.70
CC(C)C(C(=O)[O-])C(=O)NCC1=CC=CC(OCC[NH+](C)C)=C1	REAL300004394639	0	49	0.0	-64.94	384.07	7.88	-57.06
C[NH+](C)CCOC1=CC=CC(CNC(=O)[C@H]2CCCC[C@H]2C(=O)[O-])=C1	REAL300004394640	0	53	0.0	-84.37	396.59	9.63	-74.74
C[NH+](C)CCOC1=CC=CC(CNC(=O)CN2CCCC(C(=O)[O-])C2)=C1	REAL300004394641	1	55	0.0	-73.50	422.39	6.92	-66.58
C[NH+](C)CCOC1=CC=CC(CNC(=O)[C@@H]2C[C@H]2C(=O)[O-])=C1	REAL300004394642	0	44	0.0	-71.85	359.57	7.40	-64.45
C[NH+](C)CCOC1=CC=CC(CNC(=O)C2(C(=O)[O-])CC2C2=CC=CC=C2)=C1	REAL300004394643	0	54	0.0	-61.10	423.13	10.69	-50.41
C[NH+](C)CCOC1=CC=CC(CNC(=O)C2=C(CC(=O)[O-])C3=CC=CC=C3N2)=C1	REAL300004394644	0	54	0.0	-84.99	435.35	9.57	-75.42
C[NH+](C)CCOC1=CC=CC(CNC(=O)CN2C=C(C(=O)[O-])C3=CC=CC=C32)=C1	REAL300004394645	0	54	0.0	-95.72	441.22	10.99	-84.73
C[NH+](C)CCOC1=CC=CC(CNC(=O)C2CC3(CC3C(=O)[O-])C2)=C1	REAL300004394646	0	51	0.0	-86.35	401.15	10.03	-76.32
C[NH+](C)CCOC1=CC=CC(CNC(=O)[C@H]2C[C@@H](C(=O)[O-])C2)=C1	REAL300004394647	0	47	0.0	-77.33	375.28	7.88	-69.45
CC(C)[C@@]1(C(=O)[O-])C[C@@H]1C(=O)NCC1=CC=CC(OCC[NH+](C)C)=C1	REAL300004394648	0	53	0.0	-89.00	414.95	9.64	-79.36
CC1=CC=C(C(=O)[O-])C=C1C(=O)NCC1=CC=CC(OCC[NH+](C)C)=C1	REAL300004394649	0	50	0.0	-67.04	399.23	9.54	-57.50
C[NH+](C)CCOC1=CC=CC(CNC(=O)C2CC(C)(C(=O)[O-])C2)=C1	REAL300004394650	0	50	0.0	-70.10	392.36	8.29	-61.81
C[NH+](C)CCOC1=CC=CC(CNC(=O)C2=C(C(=O)[O-])SC=C2)=C1	REAL300004394651	0	44	0.0	-86.66	370.99	8.81	-77.85
C[NH+](C)CCOC1=CC=CC(CNC(=O)C2=CC(C(=O)[O-])=NN2)=C1	REAL300004394652	0	44	0.0	-78.48	367.07	5.28	-73.20
CC1=C(C(=O)[O-])C=NC=C1C(=O)NCC1=CC=CC(OCC[NH+](C)C)=C1	REAL300004394653	0	49	0.0	-73.85	388.59	7.65	-66.20
CCCC(C(=O)[O-])C(=O)NCC1=CC=CC(OCC[NH+](C)C)=C1	REAL300004394654	0	49	0.0	-66.38	383.48	8.33	-58.05
CC1=CC(C(=O)[O-])=CC=C1C(=O)NCC1=CC=CC(OCC[NH+](C)C)=C1	REAL300004394655	0	50	0.0	-74.51	399.26	9.54	-64.97
C[NH+](C)CCOC1=CC=CC(CNC(=O)C2=CC=C(C(=O)[O-])C=C2Cl)=C1	REAL300004394656	0	47	0.0	-73.01	395.68	9.38	-63.63
C[NH+](C)CCOC1=CC=CC(CNC(=O)C2CC3(CC(C(=O)[O-])C3)C2)=C1	REAL300004394657	0	54	0.0	-77.22	424.16	9.72	-67.50
COC1=CC(C(=O)[O-])=NC(C(=O)NCC2=CC=CC(OCC[NH+](C)C)=C2)=C1	REAL300004394658	0	50	0.0	-65.39	411.06	6.46	-58.93
CN1C(C(=O)[O-])=CC=C1C(=O)NCC1=CC(OCC[NH+](C)C)=CC=C1	REAL300004394659	0	48	0.0	-74.68	385.81	8.09	-66.59
C[NH+](C)CCOC1=CC=CC(CNC(=O)C2(C(=O)[O-])CC=CC2)=C1	REAL300004394660	0	48	0.0	-69.23	379.67	8.41	-60.82
C[NH+](C)CCOC1=CC=CC(CNC(=O)C2=CC=C(CCC(=O)[O-])C=C2)=C1	REAL300004394661	0	53	0.0	-73.68	426.78	10.46	-63.22
CC1=NNC(C(=O)NCC2=CC=CC(OCC[NH+](C)C)=C2)=C1C(=O)[O-]	REAL300004394662	0	47	0.0	-80.40	378.75	6.69	-73.71
C[NH+](C)CCOC1=CC=CC(CNC(=O)CC2(CC(=O)[O-])CC2)=C1	REAL300004394663	0	50	0.0	-74.47	395.35	8.61	-65.86
C[NH+](C)CCOC1=CC=CC(CNC(=O)C2CC3(C2)C(C(=O)[O-])C3(F)F)=C1	REAL300004394664	0	51	0.0	-75.38	417.27	9.38	-66.00
C[NH+](C)CCOC1=CC=CC(CNC(=O)C2=CSC(C(=O)[O-])=N2)=C1	REAL300004394665	0	43	0.0	-64.74	372.87	6.01	-58.73
COC(C(=O)[O-])C(=O)NCC1=CC=CC(OCC[NH+](C)C)=C1	REAL300004394666	0	44	0.0	-65.81	358.57	6.62	-59.19
C[NH+](C)CCOC1=CC=CC(CNC(=O)[C@@]2(C)C[C@H]2C(=O)[O-])=C1	REAL300004394667	0	47	0.0	-85.57	376.87	8.29	-77.28
CC1=C(C(=O)NCC2=CC=CC(OCC[NH+](C)C)=C2)C=C(C(=O)[O-])S1	REAL300004394668	0	47	0.0	-67.52	392.46	8.72	-58.80
CC1=C(C(=O)[O-])C=CC(F)=C1C(=O)NCC1=CC=CC(OCC[NH+](C)C)=C1	REAL300004394669	0	50	0.0	-68.57	411.24	9.28	-59.29
C[NH+](C)CCOC1=CC=CC(CNC(=O)C2=CC3=C(C(=O)[O-])C=CC=C3S2)=C1	REAL300004394670	0	50	0.0	-85.47	418.37	10.14	-75.33
C[NH+](C)CCOC1=CC=CC(CNC(=O)CCC2=CC=CN=C2C(=O)[O-])=C1	REAL300004394671	0	52	0.0	-83.57	416.81	8.35	-75.22
C[NH+](C)CCOC1=CC=CC(CNC(=O)C23CC(C(=O)[O-])(C2)CO3)=C1	REAL300004394672	0	49	0.0	-70.24	393.12	6.46	-63.78
C[NH+](C)CCOC1=CC=CC(CNC(=O)/C=C/C2=CC=C(C(=O)[O-])C=C2)=C1	REAL300004394673	0	51	0.0	-78.71	417.72	10.05	-68.66
CC1CC1(C(=O)[O-])C(=O)NCC1=CC=CC(OCC[NH+](C)C)=C1	REAL300004394674	0	47	0.0	-61.83	369.68	8.14	-53.69
C[NH+](C)CCOC1=CC=CC(CNC(=O)C2(C(=O)[O-])CC3(CCC3)C2)=C1	REAL300004394675	0	54	0.0	-67.12	414.34	9.56	-57.56
CN1N=CC(C(=O)[O-])=C1C(=O)NCC1=CC(OCC[NH+](C)C)=CC=C1	REAL300004394676	0	47	0.0	-80.65	389.45	6.32	-74.33
C[NH+](C)CCOC1=CC=CC(CNC(=O)C2=CC3=C(N2)C(C(=O)[O-])=CS3)=C1	REAL300004394677	0	48	0.0	-68.16	408.37	7.88	-60.28
C[NH+](C)CCOC1=CC=CC(CNC(=O)C2=CC3=C(C=C(C(=O)[O-])S3)N2)=C1	REAL300004394678	0	48	0.0	-74.86	408.56	8.01	-66.85
C[NH+](C)CCOC1=CC=CC(CNC(=O)C2=CC3=C(N2)C(C(=O)[O-])=CO3)=C1	REAL300004394679	0	48	0.0	-68.92	399.73	7.01	-61.91
CC1=C(C(=O)[O-])C=CC=C1C(=O)NCC1=CC=CC(OCC[NH+](C)C)=C1	REAL300004394680	0	50	0.0	-81.84	393.41	9.41	-72.43
C[NH+](C)CCOC1=CC=CC(CNC(=O)C=CC2=CC=C(C(=O)[O-])N=C2)=C1	REAL300004394681	0	50	0.0	-80.12	413.49	8.29	-71.83
C=C1CCC1(C(=O)[O-])C(=O)NCC1=CC=CC(OCC[NH+](C)C)=C1	REAL300004394682	0	48	0.0	-63.27	382.19	8.43	-54.84
C[NH+](C)CCOC1=CC=CC(CNC(=O)C2=CC(C(=O)[O-])=CS2)=C1	REAL300004394683	0	44	0.0	-79.80	376.42	7.88	-71.92
C[NH+](C)CCOC1=CC=CC(CNC(=O)[C@@H]2[C@H]3CC[C@H](O3)[C@@H]2C(=O)[O-])=C1	REAL300004394684	0	52	0.0	-83.63	403.43	7.09	-76.54
C[NH+](C)CCOC1=CC=CC(CNC(=O)C2=CC=CC3=C(C(=O)[O-])C=CC=C23)=C1	REAL300004394685	0	53	0.0	-79.65	419.14	10.96	-68.69
CC(C)[C@]1(C(=O)NCC2=CC=CC(OCC[NH+](C)C)=C2)C[C@H]1C(=O)[O-]	REAL300004394686	0	53	0.0	-84.89	411.41	9.64	-75.25
CC1=CC(C(=O)[O-])=CC=C1CC(=O)NCC1=CC=CC(OCC[NH+](C)C)=C1	REAL300004394687	0	53	0.0	-87.45	424.59	10.01	-77.44
C[NH+](C)CCOC1=CC=CC(CNC(=O)CC2=CC(C(=O)[O-])=CS2)=C1	REAL300004394688	0	47	0.0	-82.85	399.41	8.70	-74.15
C[NH+](C)CCOC1=CC=CC(CNC(=O)CC2=CC=C(C(=O)[O-])C(F)=C2)=C1	REAL300004394689	0	50	0.0	-88.52	412.41	9.59	-78.93
C[NH+](C)CCOC1=CC=CC(CNC(=O)[C@H]2[C@@H](C(=O)[O-])C2(C)C)=C1	REAL300004394690	0	50	0.0	-80.18	389.88	8.40	-71.78
C[NH+](C)CCOC1=CC=CC(CNC(=O)C23CCC(C(=O)[O-])(CC2)CC3)=C1	REAL300004394691	0	57	0.0	-75.24	426.77	9.77	-65.47
O=C([O-])C1CCC[N@H+](CC(=O)NCC2=CC=CC(OCC3=CC=CC=N3)=C2)C1	REAL300004394767	0	53	0.0	-51.28	420.74	9.01	-42.27
O=C([O-])C1CCC[N@@H+](CC(=O)NCC2=CC=CC(OCC3=CC=CC=N3)=C2)C1	REAL300004394767	1	53	0.0	-49.50	414.53	8.99	-40.51
CCN(CC)C1=CC=C(NC(=O)C[N@@H+]2CCCC(C(=O)[O-])C2)C=N1	REAL300004394933	1	50	0.0	-48.79	376.31	8.60	-40.19
CCN(CC)C1=CC=C(NC(=O)C[N@H+]2CCCC(C(=O)[O-])C2)C=N1	REAL300004394933	1	50	0.0	-50.61	377.07	9.06	-41.55
CC1CN(C2=CC=CC=C2NC(=O)C[N@@H+]2CCCC(C(=O)[O-])C2)CC(C)O1	REAL300004395048	0	56	0.0	-48.89	414.84	8.33	-40.56
CC1CN(C2=CC=CC=C2NC(=O)C[N@H+]2CCCC(C(=O)[O-])C2)CC(C)O1	REAL300004395048	1	56	0.0	-48.41	407.10	8.44	-39.97
O=C([O-])C1CCC[N@H+](CC(=O)NC2=CC=CC(OCC3=CC=CN=C3)=C2)C1	REAL300004395163	0	50	0.0	-56.87	390.86	8.81	-48.06
O=C([O-])C1CCC[N@@H+](CC(=O)NC2=CC=CC(OCC3=CC=CN=C3)=C2)C1	REAL300004395163	1	50	0.0	-54.37	396.32	8.79	-45.58
CC1CCN(C2=CC=C(CNC(=O)C3=CC=C(C(=O)[O-])C=C3)C=[NH+]2)CC1	REAL300004395212	1	49	0.0	-70.24	387.28	8.75	-61.49
CC1CCN(C2=CC=C(CNC(=O)C3=CC=CC(OCC(=O)[O-])=C3)C=[NH+]2)CC1	REAL300004395213	1	53	0.0	-76.68	418.36	9.02	-67.66
CC1CCN(C2=CC=C(CNC(=O)C3=CC=CC(C(=O)[O-])=C3)C=[NH+]2)CC1	REAL300004395214	1	49	0.0	-79.35	387.29	8.74	-70.61
CC1CCN(C2=CC=C(CNC(=O)C3=CC=C(C(=O)[O-])S3)C=[NH+]2)CC1	REAL300004395215	1	46	0.0	-62.52	381.58	7.90	-54.62
CC1CCN(C2=CC=C(CNC(=O)C3=CC=CC(C(=O)[O-])=N3)C=[NH+]2)CC1	REAL300004395216	1	48	0.0	-55.29	385.40	7.02	-48.27
CC1CCN(C2=CC=C(CNC(=O)CCC3=CC=C(C(=O)[O-])C=C3)C=[NH+]2)CC1	REAL300004395217	1	55	0.0	-74.49	433.36	10.24	-64.25
CC1CCN(C2=CC=C(CNC(=O)C3=CC=NC(C(=O)[O-])=C3)C=[NH+]2)CC1	REAL300004395218	1	48	0.0	-81.92	383.38	6.98	-74.94
CC1CCN(C2=CC=C(CNC(=O)C=CC3=CC=C(C(=O)[O-])C=C3)C=[NH+]2)CC1	REAL300004395219	1	53	0.0	-74.28	421.80	9.93	-64.35
CC1CCN(C2=CC=C(CNC(=O)C3=CC(C(=O)[O-])=CC([N+](=O)[O-])=C3)C=[NH+]2)CC1	REAL300004395220	1	51	0.0	-70.87	415.45	9.40	-61.47
CC1CCN(C2=CC=C(CNC(=O)C3=CC(C(=O)[O-])=CC([N+](=O)[O-])=C3)C=[NH+]2)CC1	REAL300004395221	1	51	0.0	-70.87	415.45	9.40	-61.47
CC1CCN(C2=CC=C(CNC(=O)C3=CC=C(C(=O)[O-])O3)C=[NH+]2)CC1	REAL300004395222	1	46	0.0	-57.35	373.72	7.14	-50.21
CC1CCN(C2=CC=C(CNC(=O)CCC3=CC=CC=C3C(=O)[O-])C=[NH+]2)CC1	REAL300004395223	1	55	0.0	-65.78	424.71	9.97	-55.81
CC1CCN(C2=CC=C(CNC(=O)CC3=CC=CC(C(=O)[O-])=C3)C=[NH+]2)CC1	REAL300004395224	1	52	0.0	-79.05	411.97	9.42	-69.63
CC1CCN(C2=CC=C(CNC(=O)C3(C(=O)[O-])CC3)C=[NH+]2)CC1	REAL300004395225	1	46	0.0	-47.17	357.85	7.30	-39.87
CC1CCN(C2=CC=C(CNC(=O)C3(C(=O)[O-])CC3)C=[NH+]2)CC1	REAL300004395226	1	46	0.0	-47.17	357.85	7.30	-39.87
CC1CCN(C2=CC=C(CNC(=O)C3CCCC(C(=O)[O-])C3)C=[NH+]2)CC1	REAL300004395227	1	55	0.0	-78.62	406.87	8.81	-69.81
CC1CCN(C2=CC=C(CNC(=O)C3=CC=C(C(=O)[O-])N=C3)C=[NH+]2)CC1	REAL300004395228	1	48	0.0	-69.98	383.16	6.97	-63.01
CC1CCN(C2=CC=C(CNC(=O)C3=CC=C(C(=O)[O-])C=N3)C=[NH+]2)CC1	REAL300004395229	1	48	0.0	-59.90	384.70	7.01	-52.89
CC1CCN(C2=CC=C(CNC(=O)CC(C)(C)CC(=O)[O-])C=[NH+]2)CC1	REAL300004395230	1	54	0.0	-68.35	396.44	8.18	-60.17
CC1CCN(C2=CC=C(CNC(=O)C3=CC=C(C(=O)[O-])C=C3F)C=[NH+]2)CC1	REAL300004395231	1	49	0.0	-70.44	391.82	8.82	-61.62
CC1CCN(C2=CC=C(CNC(=O)C3=CN=C(C(=O)[O-])C=N3)C=[NH+]2)CC1	REAL300004395232	1	47	0.0	-62.71	380.28	5.15	-57.56
CC1CCN(C2=CC=C(CNC(=O)[C@H]3CC[C@H](C(=O)[O-])CC3)C=[NH+]2)CC1	REAL300004395233	1	55	0.0	-68.72	412.10	8.96	-59.76
CC1CCN(C2=CC=C(CNC(=O)C3CCC(C(=O)[O-])CC3)C=[NH+]2)CC1	REAL300004395234	1	55	0.0	-69.41	413.41	8.98	-60.43
CC1CCN(C2=CC=C(CNC(=O)CC3=CC=C(C(=O)[O-])C=C3)C=[NH+]2)CC1	REAL300004395235	1	52	0.0	-81.15	411.95	9.43	-71.72
CC1CCN(C2=CC=C(CNC(=O)CN3C=C(C(=O)[O-])N=N3)C=[NH+]2)CC1	REAL300004395236	1	48	0.0	-82.24	389.11	5.40	-76.84
CC1=NC(C(=O)NCC2=CC=C(N3CCC(C)CC3)[NH+]=C2)=CC=C1C(=O)[O-]	REAL300004395237	1	51	0.0	-59.96	400.96	7.52	-52.44
CC1CCN(C2=CC=C(CNC(=O)C3=CC=C(C(=O)[O-])C=C3)C=[NH+]2)CC1	REAL300004395238	1	49	0.0	-70.24	387.28	8.75	-61.49
CC1CCN(C2=CC=C(CNC(=O)[C@H]3CC[C@@H](C(=O)[O-])C3)C=[NH+]2)CC1	REAL300004395239	1	52	0.0	-75.13	395.48	8.12	-67.01
CC1CCN(C2=CC=C(CNC(=O)C3=CC=CC(CC(=O)[O-])=C3)C=[NH+]2)CC1	REAL300004395240	1	52	0.0	-73.04	409.47	9.51	-63.53
CC1CCN(C2=CC=C(CNC(=O)C3=C(CC(=O)[O-])OC=C3)C=[NH+]2)CC1	REAL300004395241	1	49	0.0	-71.18	389.73	7.65	-63.53
CC1=COC(CC(=O)[O-])=C1C(=O)NCC1=CC=C(N2CCC(C)CC2)[NH+]=C1	REAL300004395242	1	52	0.0	-68.01	416.59	8.28	-59.73
CC1CCN(C2=CC=C(CNC(=O)C3=CC(C(=O)[O-])=CC=N3)C=[NH+]2)CC1	REAL300004395243	1	48	0.0	-67.16	384.89	7.03	-60.13
CC1CCN(C2=CC=C(CNC(=O)C34CC(C(=O)[O-])(C3)C4)C=[NH+]2)CC1	REAL300004395244	1	50	0.0	-67.69	390.48	8.14	-59.55
CC1CCN(C2=CC=C(CNC(=O)C3(C(=O)[O-])CCC3)C=[NH+]2)CC1	REAL300004395245	1	49	0.0	-47.17	374.10	7.73	-39.44
CC1CCN(C2=CC=C(CNC(=O)C(C)(C)C(=O)[O-])C=[NH+]2)CC1	REAL300004395246	1	48	0.0	-71.18	367.17	7.95	-63.23
CC1CCN(C2=CC=C(CNC(=O)CC3CCC(C(=O)[O-])CC3)C=[NH+]2)CC1	REAL300004395247	1	58	0.0	-75.38	432.08	9.68	-65.70
CC1CCN(C2=CC=C(CNC(=O)C34CCC(C(=O)[O-])(CC3)C4)C=[NH+]2)CC1	REAL300004395248	1	56	0.0	-77.91	421.25	9.14	-68.77
CC1CCN(C2=CC=C(CNC(=O)C34CCC(C(=O)[O-])(CC3)CC4)C=[NH+]2)CC1	REAL300004395249	1	59	0.0	-72.06	430.85	9.63	-62.43
CC1CCN(C2=CC=C(CNC(=O)CC(C)(C)CC(=O)[O-])C=[NH+]2)CC1	REAL300004395250	1	54	0.0	-68.35	396.44	8.18	-60.17
CC1CCN(C2=CC=C(CNC(=O)CCCC(=O)[O-])C=[NH+]2)CC1	REAL300004395251	1	48	0.0	-71.03	374.09	7.35	-63.68
CC(CC(=O)[O-])CC(=O)NCC1=CC=C(N2CCC(C)CC2)[NH+]=C1	REAL300004395252	1	51	0.0	-70.03	386.69	7.80	-62.23
CC1CCN(C2=CC=C(CNC(=O)C3=CC=NC4=C(C(=O)[O-])C=NN43)C=[NH+]2)CC1	REAL300004395253	1	51	0.0	-70.19	409.16	8.05	-62.14
CC1CCN(C2=CC=C(CNC(=O)C3=NOC(C(=O)[O-])=C3)C=[NH+]2)CC1	REAL300004395254	1	45	0.0	-58.16	368.16	6.31	-51.85
CC1CCN(C2=CC=C(CNC(=O)C3(C(=O)[O-])CCCC3)C=[NH+]2)CC1	REAL300004395255	1	52	0.0	-49.88	391.44	8.42	-41.46
CC1=C(C(=O)NCC2=CC=C(N3CCC(C)CC3)[NH+]=C2)C=C(C(=O)[O-])O1	REAL300004395256	1	49	0.0	-61.97	390.42	7.89	-54.08
CC1=C(C(=O)[O-])OC(C(=O)NCC2=CC=C(N3CCC(C)CC3)[NH+]=C2)=C1	REAL300004395257	1	49	0.0	-57.48	391.65	7.71	-49.77
CC1CCN(C2=CC=C(CNC(=O)CN3C=C(C(=O)[O-])C=N3)C=[NH+]2)CC1	REAL300004395258	1	49	0.0	-78.24	394.04	6.89	-71.35
CC1CCN(C2=CC=C(CNC(=O)C3=CC=C(C=CC(=O)[O-])O3)C=[NH+]2)CC1	REAL300004395259	1	50	0.0	-61.37	406.85	8.33	-53.04
CC1CCN(C2=CC=C(CNC(=O)C3(C(=O)[O-])CC4(CCC4)C3)C=[NH+]2)CC1	REAL300004395260	1	56	0.0	-48.95	422.99	9.45	-39.50
CC1CCN(C2=CC=C(CNC(=O)C3=CC=C(OCC(=O)[O-])C=C3)C=[NH+]2)CC1	REAL300004395261	1	53	0.0	-70.08	418.29	9.03	-61.05
CC1CCN(C2=CC=C(CNC(=O)CCSCC(=O)[O-])C=[NH+]2)CC1	REAL300004395262	1	49	0.0	-67.05	397.12	7.94	-59.11
CC1CCN(C2=CC=C(CNC(=O)C3=CC=C(C(=O)[O-])C=N3)C=[NH+]2)CC1	REAL300004395263	1	48	0.0	-59.90	384.70	7.01	-52.89
CC1CCN(C2=CC=C(CNC(=O)COCC(=O)[O-])C=[NH+]2)CC1	REAL300004395264	1	46	0.0	-73.04	366.22	6.60	-66.44
CC1CCN(C2=CC=C(CNC(=O)C3=CC(C(=O)[O-])=NN3C)C=[NH+]2)CC1	REAL300004395265	1	49	0.0	-67.58	389.74	6.41	-61.17
C[C@@H]1C[C@H](C(=O)NCC2=CC=C(N3CCC(C)CC3)[NH+]=C2)O[C@H]1C(=O)[O-]	REAL300004395266	1	53	0.0	-74.91	409.25	8.09	-66.82
CC1CCN(C2=CC=C(CNC(=O)C(C)(C)CCC(=O)[O-])C=[NH+]2)CC1	REAL300004395267	1	54	0.0	-73.26	405.26	8.29	-64.97
CC1CCN(C2=CC=C(CNC(=O)C3=CC=C(CC(=O)[O-])C=C3)C=[NH+]2)CC1	REAL300004395268	1	52	0.0	-67.22	409.47	9.52	-57.70
CC1CCN(C2=CC=C(CNC(=O)C3=CC=C(C=CC(=O)[O-])C=C3)C=[NH+]2)CC1	REAL300004395269	1	53	0.0	-71.84	419.36	10.03	-61.81
CC1CCN(C2=CC=C(CNC(=O)C=CC3=CC(C(=O)[O-])=CO3)C=[NH+]2)CC1	REAL300004395270	1	50	0.0	-70.49	406.36	8.18	-62.31
CC1CCN(C2=CC=C(CNC(=O)C3=CC=CC=C3CCC(=O)[O-])C=[NH+]2)CC1	REAL300004395271	1	55	0.0	-74.24	422.65	10.27	-63.97
CC1CCN(C2=CC=C(CNC(=O)COCC3=C(C(=O)[O-])N=CO3)C=[NH+]2)CC1	REAL300004395272	1	52	0.0	-79.04	420.06	4.49	-74.55
CC1CCN(C2=CC=C(CNC(=O)C=CC3=CC=C(C(=O)[O-])O3)C=[NH+]2)CC1	REAL300004395273	1	50	0.0	-65.91	407.89	8.55	-57.36
CC1CCN(C2=CC=C(CNC(=O)[C@H]3CC[C@@H](C(=O)[O-])C3)C=[NH+]2)CC1	REAL300004395274	1	52	0.0	-75.13	395.48	8.12	-67.01
CC1=CC=C(C(=O)NCC2=CC=C(N3CCC(C)CC3)[NH+]=C2)C=C1C(=O)[O-]	REAL300004395275	1	52	0.0	-78.73	403.28	9.28	-69.45
CC1CCN(C2=CC=C(CNC(=O)C3=CN=CC(C(=O)[O-])=C3)C=[NH+]2)CC1	REAL300004395276	1	48	0.0	-71.60	382.45	6.96	-64.64
CC1=NC=C(C(=O)[O-])C=C1C(=O)NCC1=CC=C(N2CCC(C)CC2)[NH+]=C1	REAL300004395277	1	51	0.0	-56.35	398.73	7.61	-48.74
CC1CCN(C2=CC=C(CNC(=O)CN3C=CC(C(=O)[O-])=N3)C=[NH+]2)CC1	REAL300004395278	1	49	0.0	-87.66	393.36	6.91	-80.75
CC1CCN(C2=CC=C(CNC(=O)CCCN3C=CC(C(=O)[O-])=N3)C=[NH+]2)CC1	REAL300004395279	1	55	0.0	-88.26	436.97	8.29	-79.97
CC1CCN(C2=CC=C(CNC(=O)[C@H]3CC[C@H]3C(=O)[O-])C=[NH+]2)CC1	REAL300004395280	1	49	0.0	-59.12	374.57	7.60	-51.52
CC1CCN(C2=CC=C(CNC(=O)[C@H]3CC[C@@H](CCC(=O)[O-])O3)C=[NH+]2)CC1	REAL300004395281	1	56	0.0	-77.41	431.03	8.66	-68.75
CC1CCN(C2=CC=C(CNC(=O)CC[C@@H]3C[C@H](C(=O)[O-])CO3)C=[NH+]2)CC1	REAL300004395282	1	56	0.0	-70.06	429.84	7.37	-62.69
CC1CCN(C2=CC=C(CNC(=O)[C@H]3CC[C@H]3C(=O)[O-])C=[NH+]2)CC1	REAL300004395283	1	49	0.0	-59.12	374.57	7.60	-51.52
CC1CCN(C2=CC=C(CNC(=O)[C@H]3C[C@H]3C(=O)[O-])C=[NH+]2)CC1	REAL300004395284	1	46	0.0	-70.74	361.24	7.22	-63.52
CC1=C(C(=O)NCC2=CC=C(N3CCC(C)CC3)[NH+]=C2)OC(C(=O)[O-])=C1	REAL300004395285	1	49	0.0	-57.51	391.53	7.81	-49.70
CC1CCN(C2=CC=C(CNC(=O)[C@@H]3C4C=CC(CC4)[C@@H]3C(=O)[O-])C=[NH+]2)CC1	REAL300004395286	1	57	0.0	-44.38	417.31	10.04	-34.34
CCC(C(=O)[O-])C(=O)NCC1=CC=C(N2CCC(C)CC2)[NH+]=C1	REAL300004395287	1	48	0.0	-49.45	366.90	7.25	-42.20
CC(C)C(C(=O)[O-])C(=O)NCC1=CC=C(N2CCC(C)CC2)[NH+]=C1	REAL300004395288	1	51	0.0	-55.64	382.66	7.51	-48.13
CC1CCN(C2=CC=C(CNC(=O)[C@H]3CCCC[C@H]3C(=O)[O-])C=[NH+]2)CC1	REAL300004395289	1	55	0.0	-70.22	400.67	9.51	-60.71
CC1CCN(C2=CC=C(CNC(=O)C[N@@H+]3CCCC(C(=O)[O-])C3)C=N2)CC1	REAL300004395290	0	57	0.0	-48.72	422.03	8.67	-40.05
CC1CCN(C2=CC=C(CNC(=O)C[N@H+]3CCCC(C(=O)[O-])C3)C=N2)CC1	REAL300004395290	1	57	0.0	-50.15	428.24	8.69	-41.46
CC1CCN(C2=CC=C(CNC(=O)[C@@H]3C[C@H]3C(=O)[O-])C=[NH+]2)CC1	REAL300004395291	1	46	0.0	-64.79	363.66	7.27	-57.52
CC1CCN(C2=CC=C(CNC(=O)C3(C(=O)[O-])CC3C3=CC=CC=C3)C=[NH+]2)CC1	REAL300004395292	1	56	0.0	-45.79	427.22	10.57	-35.22
CC1CCN(C2=CC=C(CNC(=O)C3CC4(CC4C(=O)[O-])C3)C=[NH+]2)CC1	REAL300004395293	1	53	0.0	-75.23	405.24	9.91	-65.32
CC1CCN(C2=CC=C(CNC(=O)[C@H]3C[C@@H](C(=O)[O-])C3)C=[NH+]2)CC1	REAL300004395294	1	49	0.0	-71.32	379.40	7.75	-63.57
CC(C)[C@@]1(C(=O)[O-])C[C@@H]1C(=O)NCC1=CC=C(N2CCC(C)CC2)[NH+]=C1	REAL300004395295	1	55	0.0	-65.57	420.54	9.79	-55.78
CC1=CC=C(C(=O)[O-])C=C1C(=O)NCC1=CC=C(N2CCC(C)CC2)[NH+]=C1	REAL300004395296	1	52	0.0	-57.53	403.33	9.42	-48.11
CC1CCN(C2=CC=C(CNC(=O)C3CC(C)(C(=O)[O-])C3)C=[NH+]2)CC1	REAL300004395297	1	52	0.0	-61.02	396.45	8.15	-52.87
CC1CCN(C2=CC=C(CNC(=O)C3=C(C(=O)[O-])SC=C3)C=[NH+]2)CC1	REAL300004395298	1	46	0.0	-75.01	374.75	8.71	-66.30
CC1=C(C(=O)[O-])C=NC=C1C(=O)NCC1=CC=C(N2CCC(C)CC2)[NH+]=C1	REAL300004395300	1	51	0.0	-69.68	392.96	7.51	-62.17
CCCC(C(=O)[O-])C(=O)NCC1=CC=C(N2CCC(C)CC2)[NH+]=C1	REAL300004395301	1	51	0.0	-49.64	388.40	8.02	-41.62
CC1=CC(C(=O)[O-])=CC=C1C(=O)NCC1=CC=C(N2CCC(C)CC2)[NH+]=C1	REAL300004395302	1	52	0.0	-70.33	403.33	9.42	-60.91
CC1CCN(C2=CC=C(CNC(=O)C3=CC=C(C(=O)[O-])C=C3Cl)C=[NH+]2)CC1	REAL300004395303	1	49	0.0	-68.97	399.77	9.25	-59.72
CC1CCN(C2=CC=C(CNC(=O)C3CC4(CC(C(=O)[O-])C4)C3)C=[NH+]2)CC1	REAL300004395304	1	56	0.0	-72.26	428.24	9.60	-62.66
COC1=CC(C(=O)[O-])=NC(C(=O)NCC2=CC=C(N3CCC(C)CC3)[NH+]=C2)=C1	REAL300004395305	1	52	0.0	-53.66	415.14	6.33	-47.33
CC1CCN(C2=CC=C(CNC(=O)C3=CC=C(C(=O)[O-])N3C)C=[NH+]2)CC1	REAL300004395306	1	50	0.0	-70.11	389.90	7.95	-62.16
CC1CCN(C2=CC=C(CNC(=O)C3(C(=O)[O-])CC=CC3)C=[NH+]2)CC1	REAL300004395307	1	50	0.0	-49.30	383.75	8.27	-41.03
CC1CCN(C2=CC=C(CNC(=O)C3=CC=C(CCC(=O)[O-])C=C3)C=[NH+]2)CC1	REAL300004395308	1	55	0.0	-69.45	430.87	10.33	-59.12
CC1CCN(C2=CC=C(CNC(=O)CC3(CC(=O)[O-])CC3)C=[NH+]2)CC1	REAL300004395310	1	52	0.0	-59.29	398.84	8.49	-50.80
CC1CCN(C2=CC=C(CNC(=O)C3CC4(C3)C(C(=O)[O-])C4(F)F)C=[NH+]2)CC1	REAL300004395311	1	53	0.0	-72.88	416.87	9.93	-62.95
CC1CCN(C2=CC=C(CNC(=O)C3=CSC(C(=O)[O-])=N3)C=[NH+]2)CC1	REAL300004395312	1	45	0.0	-53.37	376.96	5.88	-47.49
COC(C(=O)[O-])C(=O)NCC1=CC=C(N2CCC(C)CC2)[NH+]=C1	REAL300004395313	1	46	0.0	-51.99	363.32	6.45	-45.54
CC1CCN(C2=CC=C(CNC(=O)[C@@]3(C)C[C@H]3C(=O)[O-])C=[NH+]2)CC1	REAL300004395314	1	49	0.0	-70.34	382.80	7.69	-62.65
CC1=C(C(=O)NCC2=CC=C(N3CCC(C)CC3)[NH+]=C2)C=C(C(=O)[O-])S1	REAL300004395315	1	49	0.0	-58.61	397.72	8.60	-50.01
CC1=C(C(=O)[O-])C=CC(F)=C1C(=O)NCC1=CC=C(N2CCC(C)CC2)[NH+]=C1	REAL300004395316	1	52	0.0	-62.46	415.07	9.13	-53.33
CC1CCN(C2=CC=C(CNC(=O)CCC3=CC=CN=C3C(=O)[O-])C=[NH+]2)CC1	REAL300004395317	1	54	0.0	-68.16	420.84	8.21	-59.95
CC1CCN(C2=CC=C(CNC(=O)C34CC(C(=O)[O-])(C3)CO4)C=[NH+]2)CC1	REAL300004395318	1	51	0.0	-63.19	397.14	6.34	-56.85
CC(C(=O)[O-])C(=O)NCC1=CC=C(N2CCC(C)CC2)[NH+]=C1	REAL300004395319	1	45	0.0	-68.52	348.38	7.43	-61.09
CC1CCN(C2=CC=C(CNC(=O)/C=C/C3=CC=C(C(=O)[O-])C=C3)C=[NH+]2)CC1	REAL300004395320	1	53	0.0	-74.26	421.81	9.93	-64.33
CC1CC1(C(=O)[O-])C(=O)NCC1=CC=C(N2CCC(C)CC2)[NH+]=C1	REAL300004395321	1	49	0.0	-47.10	373.77	8.01	-39.09
CC1CCN(C2=CC=C(CNC(=O)C3(C(=O)[O-])CC4(CCC4)C3)C=[NH+]2)CC1	REAL300004395322	1	56	0.0	-48.95	422.99	9.45	-39.50
CC1CCN(C2=CC=C(CNC(=O)C3=C(C(=O)[O-])C=NN3C)C=[NH+]2)CC1	REAL300004395323	1	49	0.0	-63.26	393.26	6.17	-57.09
CC1CCN(C2=CC=C(CNC(=O)C3=CC4=C(N3)C(C(=O)[O-])=CS4)C=[NH+]2)CC1	REAL300004395324	1	50	0.0	-59.98	412.46	7.75	-52.23
CC1CCN(C2=CC=C(CNC(=O)C3=CC4=C(C=C(C(=O)[O-])S4)N3)C=[NH+]2)CC1	REAL300004395325	1	50	0.0	-71.91	412.65	7.89	-64.02
CC1CCN(C2=CC=C(CNC(=O)C3=CC4=C(N3)C(C(=O)[O-])=CO4)C=[NH+]2)CC1	REAL300004395326	1	50	0.0	-61.94	403.81	6.89	-55.05
CC1=C(C(=O)[O-])C=CC=C1C(=O)NCC1=CC=C(N2CCC(C)CC2)[NH+]=C1	REAL300004395327	1	52	0.0	-76.49	397.44	9.29	-67.20
CC1CCN(C2=CC=C(CNC(=O)C=CC3=CC=C(C(=O)[O-])N=C3)C=[NH+]2)CC1	REAL300004395328	1	52	0.0	-75.62	417.59	8.16	-67.46
C=C1CCC1(C(=O)[O-])C(=O)NCC1=CC=C(N2CCC(C)CC2)[NH+]=C1	REAL300004395329	1	50	0.0	-48.12	387.40	8.20	-39.92
CC1CCN(C2=CC=C(CNC(=O)C3=CC(C(=O)[O-])=CS3)C=[NH+]2)CC1	REAL300004395330	1	46	0.0	-74.15	380.50	7.75	-66.40
CC1CCN(C2=CC=C(CNC(=O)[C@@H]3[C@H]4CC[C@H](O4)[C@@H]3C(=O)[O-])C=[NH+]2)CC1	REAL300004395331	1	54	0.0	-57.77	407.64	7.18	-50.59
CC(C)[C@]1(C(=O)NCC2=CC=C(N3CCC(C)CC3)[NH+]=C2)C[C@H]1C(=O)[O-]	REAL300004395332	1	55	0.0	-72.01	415.29	8.92	-63.09
CC1=CC(C(=O)[O-])=CC=C1CC(=O)NCC1=CC=C(N2CCC(C)CC2)[NH+]=C1	REAL300004395333	1	55	0.0	-82.51	428.65	9.87	-72.64
CC1CCN(C2=CC=C(CNC(=O)CC3=CC(C(=O)[O-])=CS3)C=[NH+]2)CC1	REAL300004395334	1	49	0.0	-78.10	403.50	8.56	-69.54
CC1CCN(C2=CC=C(CNC(=O)CC3=CC=C(C(=O)[O-])C(F)=C3)C=[NH+]2)CC1	REAL300004395335	1	52	0.0	-84.29	416.50	9.46	-74.83
CC1CCN(C2=CC=C(CNC(=O)[C@H]3[C@@H](C(=O)[O-])C3(C)C)C=[NH+]2)CC1	REAL300004395336	1	52	0.0	-59.20	393.97	8.28	-50.92
CC1CCN(C2=CC=C(CNC(=O)C34CCC(C(=O)[O-])(CC3)CC4)C=[NH+]2)CC1	REAL300004395337	1	59	0.0	-72.06	430.85	9.63	-62.43
O=C([O-])C1=CC=C(C(=O)NCC2=CC=C(N3CCCC3)[NH+]=C2)C=C1	REAL300004395338	1	43	0.0	-69.85	351.38	7.24	-62.61
O=C([O-])COC1=CC=CC(C(=O)NCC2=CC=C(N3CCCC3)[NH+]=C2)=C1	REAL300004395339	1	47	0.0	-76.34	382.46	7.51	-68.83
O=C([O-])C1=CC=CC(C(=O)NCC2=CC=C(N3CCCC3)[NH+]=C2)=C1	REAL300004395340	1	43	0.0	-79.04	351.39	7.23	-71.81
O=C([O-])C1=CC=C(C(=O)NCC2=CC=C(N3CCCC3)[NH+]=C2)S1	REAL300004395341	1	40	0.0	-61.87	345.68	6.40	-55.47
O=C([O-])C1=CC=CC(C(=O)NCC2=CC=C(N3CCCC3)[NH+]=C2)=N1	REAL300004395342	1	42	0.0	-54.23	349.50	5.51	-48.72
CC(SC1=CC=CC=C1C(=O)NCC1=CC=C(N2CCCC2)[NH+]=C1)C(=O)[O-]	REAL300004395343	1	50	0.0	-76.75	404.41	9.02	-67.73
CCOC1=CC(C(=O)NCC2=CC=C(N3CCCC3)[NH+]=C2)=CC=C1OCC(=O)[O-]	REAL300004395344	1	54	0.0	-75.26	433.46	8.18	-67.08
O=C([O-])C1=CC=C(CCC(=O)NCC2=CC=C(N3CCCC3)[NH+]=C2)C=C1	REAL300004395345	1	49	0.0	-74.14	397.45	8.73	-65.41
O=C([O-])C1=CC(C(=O)NCC2=CC=C(N3CCCC3)[NH+]=C2)=CC=N1	REAL300004395346	1	42	0.0	-81.63	347.47	5.48	-76.15
O=C(C=CC1=CC=C(C(=O)[O-])C=C1)NCC1=CC=C(N2CCCC2)[NH+]=C1	REAL300004395347	1	47	0.0	-73.99	385.90	8.42	-65.57
O=C([O-])C1=CC(C(=O)NCC2=CC=C(N3CCCC3)[NH+]=C2)=CC([N+](=O)[O-])=C1	REAL300004395348	1	45	0.0	-70.62	379.54	7.89	-62.73
O=C([O-])C1=CC(C(=O)NCC2=CC=C(N3CCCC3)[NH+]=C2)=CC([N+](=O)[O-])=C1	REAL300004395349	1	45	0.0	-70.62	379.54	7.89	-62.73
O=C([O-])C1=NN(C2=CC=CC=C2)C(C(=O)NCC2=CC=C(N3CCCC3)[NH+]=C2)=C1	REAL300004395350	1	50	0.0	-69.81	409.50	8.26	-61.55
O=C([O-])C1=CC=C(C(=O)NCC2=CC=C(N3CCCC3)[NH+]=C2)O1	REAL300004395351	1	40	0.0	-56.37	337.82	5.63	-50.74
O=C([O-])C1=CC=CC=C1CCC(=O)NCC1=CC=C(N2CCCC2)[NH+]=C1	REAL300004395352	1	49	0.0	-64.93	388.80	8.46	-56.47
CC1=CC(C(=O)NCC2=CC=C(N3CCCC3)[NH+]=C2)=CC(C)=C1OCC(=O)[O-]	REAL300004395353	1	53	0.0	-72.26	426.48	9.06	-63.20
O=C([O-])C1=CC(CC(=O)NCC2=CC=C(N3CCCC3)[NH+]=C2)=CC=C1	REAL300004395354	1	46	0.0	-78.82	376.06	7.91	-70.91
O=C([O-])C1CCCC(C(=O)NCC2=CC=C(N3CCCC3)[NH+]=C2)C1	REAL300004395355	1	49	0.0	-77.88	367.00	7.33	-70.55
O=C([O-])C1=CC=C(C(=O)NCC2=CC=C(N3CCCC3)[NH+]=C2)C=N1	REAL300004395356	1	42	0.0	-69.57	347.26	5.46	-64.11
O=C([O-])C1=CC=C(C(=O)NCC2=CC=C(N3CCCC3)[NH+]=C2)N=C1	REAL300004395357	1	42	0.0	-59.28	348.79	5.50	-53.78
CC(C)(CC(=O)[O-])CC(=O)NCC1=CC=C(N2CCCC2)[NH+]=C1	REAL300004395358	1	48	0.0	-67.79	356.56	6.69	-61.10
O=C([O-])C1=CC=C(C(=O)NCC2=CC=C(N3CCCC3)[NH+]=C2)C(F)=C1	REAL300004395359	1	43	0.0	-70.03	355.90	7.31	-62.72
O=C([O-])C1=CN=C(C(=O)NCC2=CC=C(N3CCCC3)[NH+]=C2)C=N1	REAL300004395360	1	41	0.0	-62.11	344.37	3.64	-58.47
O=C([O-])[C@H]1CC[C@H](C(=O)NCC2=CC=C(N3CCCC3)[NH+]=C2)CC1	REAL300004395361	1	49	0.0	-68.27	376.19	7.44	-60.83
O=C([O-])C1CCC(C(=O)NCC2=CC=C(N3CCCC3)[NH+]=C2)CC1	REAL300004395362	1	49	0.0	-69.27	377.52	7.47	-61.80
O=C([O-])C1=CC=C(CC(=O)NCC2=CC=C(N3CCCC3)[NH+]=C2)C=C1	REAL300004395363	1	46	0.0	-81.06	376.05	7.92	-73.14
O=C([O-])C1=CN(CC(=O)NCC2=CC=C(N3CCCC3)[NH+]=C2)N=N1	REAL300004395364	1	42	0.0	-82.01	353.20	3.89	-78.12
CC1=NC(C(=O)NCC2=CC=C(N3CCCC3)[NH+]=C2)=CC=C1C(=O)[O-]	REAL300004395365	1	45	0.0	-59.43	365.06	6.02	-53.41
O=C([O-])C1=CC=C(C(=O)NCC2=CC=C(N3CCCC3)[NH+]=C2)C=C1	REAL300004395366	1	43	0.0	-69.85	351.38	7.24	-62.61
O=C([O-])[C@@H]1CC[C@H](C(=O)NCC2=CC=C(N3CCCC3)[NH+]=C2)C1	REAL300004395367	1	46	0.0	-74.30	359.83	6.80	-67.50
O=C([O-])CC1=CC=CC(C(=O)NCC2=CC=C(N3CCCC3)[NH+]=C2)=C1	REAL300004395368	1	46	0.0	-72.68	373.57	8.00	-64.68
O=C([O-])CC1=C(C(=O)NCC2=CC=C(N3CCCC3)[NH+]=C2)C=CO1	REAL300004395369	1	43	0.0	-70.52	353.83	6.14	-64.38
CC1=COC(CC(=O)[O-])=C1C(=O)NCC1=CC=C(N2CCCC2)[NH+]=C1	REAL300004395370	1	46	0.0	-67.10	380.69	6.77	-60.33
O=C([O-])C1=CC=NC(C(=O)NCC2=CC=C(N3CCCC3)[NH+]=C2)=C1	REAL300004395371	1	42	0.0	-66.63	348.98	5.52	-61.11
O=C([O-])C12CC(C(=O)NCC3=CC=C(N4CCCC4)[NH+]=C3)(C1)C2	REAL300004395372	1	44	0.0	-67.08	354.83	6.81	-60.27
O=C([O-])C1(C(=O)NCC2=CC=C(N3CCCC3)[NH+]=C2)CCC1	REAL300004395373	1	43	0.0	-45.75	338.21	6.22	-39.53
O=C([O-])C1CCC(CC(=O)NCC2=CC=C(N3CCCC3)[NH+]=C2)CC1	REAL300004395374	1	52	0.0	-75.12	396.18	8.17	-66.95
O=C([O-])C12CCC(C(=O)NCC3=CC=C(N4CCCC4)[NH+]=C3)(CC1)C2	REAL300004395375	1	50	0.0	-77.45	385.26	7.62	-69.83
O=C([O-])C12CCC(C(=O)NCC3=CC=C(N4CCCC4)[NH+]=C3)(CC1)CC2	REAL300004395376	1	53	0.0	-71.76	394.94	8.13	-63.63
CC(C)(CC(=O)[O-])CC(=O)NCC1=CC=C(N2CCCC2)[NH+]=C1	REAL300004395377	1	48	0.0	-67.79	356.56	6.69	-61.10
CC(CC(=O)[O-])CC(=O)NCC1=CC=C(N2CCCC2)[NH+]=C1	REAL300004395378	1	45	0.0	-69.78	346.81	6.31	-63.47
O=C([O-])C1=C2N=CC=C(C(=O)NCC3=CC=C(N4CCCC4)[NH+]=C3)N2N=C1	REAL300004395379	1	45	0.0	-69.25	373.25	6.54	-62.71
O=C([O-])CC1=C(C(=O)NCC2=CC=C(N3CCCC3)[NH+]=C2)NC2=CC=CC=C21	REAL300004395380	1	50	0.0	-76.04	403.53	7.94	-68.10
O=C([O-])C1=CC(C(=O)NCC2=CC=C(N3CCCC3)[NH+]=C2)=NO1	REAL300004395381	1	39	0.0	-57.58	332.25	4.80	-52.78
O=C([O-])C1(C(=O)NCC2=CC=C(N3CCCC3)[NH+]=C2)CCCC1	REAL300004395382	1	46	0.0	-52.12	351.57	6.93	-45.19
O=C([O-])C1=CC=C2CCCC(CC(=O)NCC3=CC=C(N4CCCC4)[NH+]=C3)C2=C1	REAL300004395383	1	56	0.0	-66.55	430.27	10.14	-56.41
CC1=C(C(=O)NCC2=CC=C(N3CCCC3)[NH+]=C2)C=C(C(=O)[O-])O1	REAL300004395384	1	43	0.0	-61.25	354.52	6.38	-54.87
CC1=C(C(=O)[O-])OC(C(=O)NCC2=CC=C(N3CCCC3)[NH+]=C2)=C1	REAL300004395385	1	43	0.0	-56.56	355.74	6.21	-50.35
O=C([O-])C1=CN(CC(=O)NCC2=CC=C(N3CCCC3)[NH+]=C2)N=C1	REAL300004395386	1	43	0.0	-78.01	358.12	5.38	-72.63
O=C([O-])C=CC1=CC=C(C(=O)NCC2=CC=C(N3CCCC3)[NH+]=C2)O1	REAL300004395387	1	44	0.0	-60.50	370.94	6.82	-53.68
O=C([O-])C1(C(=O)NCC2=CC=C(N3CCCC3)[NH+]=C2)CC2(CCC2)C1	REAL300004395388	1	50	0.0	-47.56	387.07	7.94	-39.62
O=C([O-])COC1=CC=C(C(=O)NCC2=CC=C(N3CCCC3)[NH+]=C2)C=C1	REAL300004395389	1	47	0.0	-69.71	382.39	7.52	-62.19
O=C([O-])C1=NN(C2=CC=CC=C2)C(C(=O)NCC2=CC=C(N3CCCC3)[NH+]=C2)C1	REAL300004395390	1	52	0.0	-76.52	419.68	7.81	-68.71
O=C([O-])CSCCC(=O)NCC1=CC=C(N2CCCC2)[NH+]=C1	REAL300004395391	1	43	0.0	-66.34	357.24	6.45	-59.89
O=C([O-])C1=CC=C(C(=O)NCC2=CC=C(N3CCCC3)[NH+]=C2)N=C1	REAL300004395392	1	42	0.0	-59.28	348.79	5.50	-53.78
CN1N=C(C(=O)[O-])C=C1C(=O)NCC1=CC=C(N2CCCC2)[NH+]=C1	REAL300004395393	1	43	0.0	-66.96	353.59	4.92	-62.04
C[C@@H]1C[C@H](C(=O)NCC2=CC=C(N3CCCC3)[NH+]=C2)O[C@H]1C(=O)[O-]	REAL300004395394	1	47	0.0	-74.36	373.61	6.76	-67.60
CC(C)(CCC(=O)[O-])C(=O)NCC1=CC=C(N2CCCC2)[NH+]=C1	REAL300004395395	1	48	0.0	-72.97	365.37	6.81	-66.16
O=C([O-])CC1=CC=C(C(=O)NCC2=CC=C(N3CCCC3)[NH+]=C2)C=C1	REAL300004395396	1	46	0.0	-66.72	373.57	8.01	-58.71
O=C([O-])C=CC1=CC=C(C(=O)NCC2=CC=C(N3CCCC3)[NH+]=C2)C=C1	REAL300004395397	1	47	0.0	-71.54	383.46	8.53	-63.01
O=C(C=CC1=CC(C(=O)[O-])=CO1)NCC1=CC=C(N2CCCC2)[NH+]=C1	REAL300004395398	1	44	0.0	-70.15	370.46	6.67	-63.48
O=C([O-])CCC1=CC=CC=C1C(=O)NCC1=CC=C(N2CCCC2)[NH+]=C1	REAL300004395399	1	49	0.0	-73.71	386.29	8.77	-64.94
O=C([O-])C1=C(COCC(=O)NCC2=CC=C(N3CCCC3)[NH+]=C2)OC=N1	REAL300004395400	1	46	0.0	-78.59	384.15	2.98	-75.61
O=C(C=CC1=CC=C(C(=O)[O-])O1)NCC1=CC=C(N2CCCC2)[NH+]=C1	REAL300004395401	1	44	0.0	-64.57	368.01	7.06	-57.51
O=C([O-])[C@@H]1CC[C@H](C(=O)NCC2=CC=C(N3CCCC3)[NH+]=C2)C1	REAL300004395402	1	46	0.0	-74.30	359.83	6.80	-67.50
CC1=CC=C(C(=O)NCC2=CC=C(N3CCCC3)[NH+]=C2)C=C1C(=O)[O-]	REAL300004395403	1	46	0.0	-80.13	371.42	7.87	-72.26
O=C([O-])C1=CN=CC(C(=O)NCC2=CC=C(N3CCCC3)[NH+]=C2)=C1	REAL300004395404	1	42	0.0	-71.32	346.55	5.45	-65.87
CC1=NC=C(C(=O)[O-])C=C1C(=O)NCC1=CC=C(N2CCCC2)[NH+]=C1	REAL300004395405	1	45	0.0	-55.57	362.83	6.10	-49.47
O=C([O-])C1=NN(CC(=O)NCC2=CC=C(N3CCCC3)[NH+]=C2)C=C1	REAL300004395406	1	43	0.0	-87.39	357.46	5.41	-81.98
O=C([O-])C1=NN(CCCC(=O)NCC2=CC=C(N3CCCC3)[NH+]=C2)C=C1	REAL300004395407	1	49	0.0	-87.87	401.07	6.78	-81.09
O=C([O-])[C@@H]1CC[C@@H]1C(=O)NCC1=CC=C(N2CCCC2)[NH+]=C1	REAL300004395408	1	43	0.0	-58.22	338.43	6.15	-52.07
O=C([O-])CC[C@@H]1CC[C@H](C(=O)NCC2=CC=C(N3CCCC3)[NH+]=C2)O1	REAL300004395409	1	50	0.0	-77.11	395.13	7.15	-69.96
O=C(CC[C@@H]1C[C@H](C(=O)[O-])CO1)NCC1=CC=C(N2CCCC2)[NH+]=C1	REAL300004395410	1	50	0.0	-69.88	394.19	6.04	-63.84
O=C([O-])[C@@H]1CC[C@@H]1C(=O)NCC1=CC=C(N2CCCC2)[NH+]=C1	REAL300004395411	1	43	0.0	-58.22	338.43	6.15	-52.07
CC1=C(C(=O)NCC2=CC=C(N3CCCC3)[NH+]=C2)OC(C(=O)[O-])=C1	REAL300004395412	1	43	0.0	-56.57	355.62	6.31	-50.26
O=C([O-])[C@H]1C2C=CC(CC2)[C@H]1C(=O)NCC1=CC=C(N2CCCC2)[NH+]=C1	REAL300004395413	1	51	0.0	-42.58	381.39	8.53	-34.05
CC(C)C(C(=O)[O-])C(=O)NCC1=CC=C(N2CCCC2)[NH+]=C1	REAL300004395414	1	45	0.0	-49.60	340.06	6.36	-43.24
O=C([O-])[C@@H]1CCCC[C@@H]1C(=O)NCC1=CC=C(N2CCCC2)[NH+]=C1	REAL300004395415	1	49	0.0	-67.57	360.78	8.02	-59.55
O=C([O-])C1CCC[N@H+](CC(=O)NCC2=CC=C(N3CCCC3)N=C2)C1	REAL300004395416	0	51	0.0	-50.94	390.62	7.33	-43.61
O=C([O-])C1CCC[N@@H+](CC(=O)NCC2=CC=C(N3CCCC3)N=C2)C1	REAL300004395416	1	51	0.0	-49.73	384.42	7.31	-42.42
O=C([O-])C1(C(=O)NCC2=CC=C(N3CCCC3)[NH+]=C2)CC1C1=CC=CC=C1	REAL300004395417	1	50	0.0	-44.86	391.34	9.26	-35.60
O=C([O-])CC1=C(C(=O)NCC2=CC=C(N3CCCC3)[NH+]=C2)NC2=CC=CC=C21	REAL300004395418	1	50	0.0	-76.04	403.53	7.94	-68.10
O=C([O-])C1=CN(CC(=O)NCC2=CC=C(N3CCCC3)[NH+]=C2)C2=CC=CC=C12	REAL300004395419	1	50	0.0	-88.64	409.41	9.36	-79.28
O=C([O-])C1CC12CC(C(=O)NCC1=CC=C(N3CCCC3)[NH+]=C1)C2	REAL300004395420	1	47	0.0	-68.76	372.46	7.57	-61.19
O=C([O-])[C@H]1C[C@@H](C(=O)NCC2=CC=C(N3CCCC3)[NH+]=C2)C1	REAL300004395421	1	43	0.0	-70.50	339.54	6.25	-64.25
CC(C)[C@@]1(C(=O)[O-])C[C@@H]1C(=O)NCC1=CC=C(N2CCCC2)[NH+]=C1	REAL300004395422	1	49	0.0	-73.62	381.06	8.43	-65.19
CC1=CC=C(C(=O)[O-])C=C1C(=O)NCC1=CC=C(N2CCCC2)[NH+]=C1	REAL300004395423	1	46	0.0	-56.57	367.45	7.91	-48.66
CC1(C(=O)[O-])CC(C(=O)NCC2=CC=C(N3CCCC3)[NH+]=C2)C1	REAL300004395424	1	46	0.0	-68.17	356.26	6.49	-61.68
O=C([O-])C1=C(C(=O)NCC2=CC=C(N3CCCC3)[NH+]=C2)C=CS1	REAL300004395425	1	40	0.0	-74.01	338.42	7.19	-66.82
CC1=C(C(=O)[O-])C=NC=C1C(=O)NCC1=CC=C(N2CCCC2)[NH+]=C1	REAL300004395427	1	45	0.0	-69.56	357.03	6.00	-63.56
CCCC(C(=O)[O-])C(=O)NCC1=CC=C(N2CCCC2)[NH+]=C1	REAL300004395428	1	45	0.0	-48.71	353.69	6.48	-42.23
CC1=CC(C(=O)[O-])=CC=C1C(=O)NCC1=CC=C(N2CCCC2)[NH+]=C1	REAL300004395429	1	46	0.0	-69.91	367.42	7.91	-62.00
O=C([O-])C1=CC=C(C(=O)NCC2=CC=C(N3CCCC3)[NH+]=C2)C(Cl)=C1	REAL300004395430	1	43	0.0	-68.68	363.86	7.74	-60.94
O=C([O-])C1CC2(C1)CC(C(=O)NCC1=CC=C(N3CCCC3)[NH+]=C1)C2	REAL300004395431	1	50	0.0	-71.89	392.34	8.09	-63.80
COC1=CC(C(=O)[O-])=NC(C(=O)NCC2=CC=C(N3CCCC3)[NH+]=C2)=C1	REAL300004395432	1	46	0.0	-52.55	379.23	4.83	-47.72
CN1C(C(=O)[O-])=CC=C1C(=O)NCC1=CC=C(N2CCCC2)[NH+]=C1	REAL300004395433	1	44	0.0	-69.49	353.98	6.44	-63.05
O=C([O-])C1(C(=O)NCC2=CC=C(N3CCCC3)[NH+]=C2)CC=CC1	REAL300004395434	1	44	0.0	-47.81	347.83	6.77	-41.04
O=C([O-])CCC1=CC=C(C(=O)NCC2=CC=C(N3CCCC3)[NH+]=C2)C=C1	REAL300004395435	1	49	0.0	-69.13	394.96	8.82	-60.31
O=C([O-])CC1(CC(=O)NCC2=CC=C(N3CCCC3)[NH+]=C2)CC1	REAL300004395437	1	46	0.0	-58.41	362.92	6.99	-51.42
O=C([O-])C1C(F)(F)C12CC(C(=O)NCC1=CC=C(N3CCCC3)[NH+]=C1)C2	REAL300004395438	1	47	0.0	-72.22	380.97	8.42	-63.80
O=C([O-])C1=NC(C(=O)NCC2=CC=C(N3CCCC3)[NH+]=C2)=CS1	REAL300004395439	1	39	0.0	-52.42	341.05	4.37	-48.05
C[C@]1(C(=O)NCC2=CC=C(N3CCCC3)[NH+]=C2)C[C@H]1C(=O)[O-]	REAL300004395440	1	43	0.0	-69.39	347.11	6.16	-63.23
CC1=C(C(=O)NCC2=CC=C(N3CCCC3)[NH+]=C2)C=C(C(=O)[O-])S1	REAL300004395441	1	43	0.0	-57.66	361.81	7.09	-50.57
O=C([O-])C1=CC2=C(S1)SC(C(=O)NCC1=CC=C(N3CCCC3)[NH+]=C1)=C2	REAL300004395442	1	43	0.0	-70.96	381.19	7.80	-63.16
COC1=CC(C(=O)[O-])=C(Cl)C(C(=O)NCC2=CC=C(N3CCCC3)[NH+]=C2)=C1	REAL300004395443	1	47	0.0	-72.21	389.09	6.91	-65.30
CC1=C(C(=O)[O-])C=CC(F)=C1C(=O)NCC1=CC=C(N2CCCC2)[NH+]=C1	REAL300004395444	1	46	0.0	-61.78	379.21	7.64	-54.14
O=C([O-])C1=C2C=C(C(=O)NCC3=CC=C(N4CCCC4)[NH+]=C3)SC2=CC=C1	REAL300004395445	1	46	0.0	-77.13	386.55	8.50	-68.63
O=C([O-])C1=NC=CC=C1CCC(=O)NCC1=CC=C(N2CCCC2)[NH+]=C1	REAL300004395446	1	48	0.0	-70.23	385.05	6.73	-63.50
O=C([O-])C12CC(C(=O)NCC3=CC=C(N4CCCC4)[NH+]=C3)(C1)OC2	REAL300004395447	1	45	0.0	-62.56	361.24	4.83	-57.73
O=C(/C=C/C1=CC=C(C(=O)[O-])C=C1)NCC1=CC=C(N2CCCC2)[NH+]=C1	REAL300004395448	1	47	0.0	-73.98	385.90	8.42	-65.56
CC1CC1(C(=O)[O-])C(=O)NCC1=CC=C(N2CCCC2)[NH+]=C1	REAL300004395449	1	43	0.0	-43.68	333.89	6.53	-37.15
O=C([O-])C1(C(=O)NCC2=CC=C(N3CCCC3)[NH+]=C2)CC2(CCC2)C1	REAL300004395450	1	50	0.0	-47.56	387.07	7.94	-39.62
CN1N=CC(C(=O)[O-])=C1C(=O)NCC1=CC=C(N2CCCC2)[NH+]=C1	REAL300004395451	1	43	0.0	-61.68	357.69	4.68	-57.00
O=C([O-])C1=CSC2=C1NC(C(=O)NCC1=CC=C(N3CCCC3)[NH+]=C1)=C2	REAL300004395452	1	44	0.0	-59.09	376.55	6.24	-52.85
O=C([O-])C1=CC2=C(C=C(C(=O)NCC3=CC=C(N4CCCC4)[NH+]=C3)N2)S1	REAL300004395453	1	44	0.0	-71.58	376.74	6.38	-65.20
O=C([O-])C1=COC2=C1NC(C(=O)NCC1=CC=C(N3CCCC3)[NH+]=C1)=C2	REAL300004395454	1	44	0.0	-61.12	367.91	5.38	-55.74
CC1=C(C(=O)[O-])C=CC=C1C(=O)NCC1=CC=C(N2CCCC2)[NH+]=C1	REAL300004395455	1	46	0.0	-76.19	361.53	7.79	-68.40
O=C([O-])C1=CC=C(C=CC(=O)NCC2=CC=C(N3CCCC3)[NH+]=C2)C=N1	REAL300004395456	1	46	0.0	-75.29	381.68	6.65	-68.64
C=C1CCC1(C(=O)[O-])C(=O)NCC1=CC=C(N2CCCC2)[NH+]=C1	REAL300004395457	1	44	0.0	-46.69	351.49	6.69	-40.00
O=C([O-])C1=CSC(C(=O)NCC2=CC=C(N3CCCC3)[NH+]=C2)=C1	REAL300004395458	1	40	0.0	-73.71	344.60	6.24	-67.47
O=C([O-])[C@H]1[C@@H]2CC[C@@H](O2)[C@H]1C(=O)NCC1=CC=C(N2CCCC2)[NH+]=C1	REAL300004395459	1	48	0.0	-58.83	371.08	6.05	-52.78
O=C([O-])C1=CC=CC2=C(C(=O)NCC3=CC=C(N4CCCC4)[NH+]=C3)C=CC=C12	REAL300004395460	1	49	0.0	-76.91	387.34	9.32	-67.59
CC(C)[C@]1(C(=O)NCC2=CC=C(N3CCCC3)[NH+]=C2)C[C@H]1C(=O)[O-]	REAL300004395461	1	49	0.0	-65.33	378.88	7.39	-57.94
CC1=CC(C(=O)[O-])=CC=C1CC(=O)NCC1=CC=C(N2CCCC2)[NH+]=C1	REAL300004395462	1	49	0.0	-82.45	392.75	8.37	-74.08
O=C([O-])C1=CSC(CC(=O)NCC2=CC=C(N3CCCC3)[NH+]=C2)=C1	REAL300004395463	1	43	0.0	-77.89	367.60	7.06	-70.83
O=C([O-])C1=CC=C(CC(=O)NCC2=CC=C(N3CCCC3)[NH+]=C2)C=C1F	REAL300004395464	1	46	0.0	-84.21	380.60	7.94	-76.27
CC1(C)[C@H](C(=O)[O-])[C@@H]1C(=O)NCC1=CC=C(N2CCCC2)[NH+]=C1	REAL300004395465	1	46	0.0	-58.21	358.06	6.77	-51.44
O=C([O-])C1=C2CCCCC2=C(C(=O)NCC2=CC=C(N3CCCC3)[NH+]=C2)S1	REAL300004395466	1	50	0.0	-62.23	400.38	8.76	-53.47
O=C([O-])C12CCC(C(=O)NCC3=CC=C(N4CCCC4)[NH+]=C3)(CC1)CC2	REAL300004395467	1	53	0.0	-71.76	394.94	8.13	-63.63
O=C([O-])C1=CC=C(C(=O)NCC2=CC=[NH+]C(N3CCOCC3)=C2)C=C1	REAL300004395468	1	44	0.0	-73.13	357.56	5.72	-67.41
O=C([O-])COC1=CC=CC(C(=O)NCC2=CC=[NH+]C(N3CCOCC3)=C2)=C1	REAL300004395469	1	48	0.0	-79.90	388.61	5.99	-73.91
O=C([O-])C1=CC=CC(C(=O)NCC2=CC=[NH+]C(N3CCOCC3)=C2)=C1	REAL300004395470	1	44	0.0	-82.88	357.57	5.71	-77.17
O=C([O-])C1=CC=C(C(=O)NCC2=CC=[NH+]C(N3CCOCC3)=C2)S1	REAL300004395471	1	41	0.0	-65.23	351.85	4.88	-60.35
O=C([O-])C1=CC=CC(C(=O)NCC2=CC=[NH+]C(N3CCOCC3)=C2)=N1	REAL300004395472	1	43	0.0	-58.67	355.66	3.99	-54.68
O=C([O-])C1=CC=C(CCC(=O)NCC2=CC=[NH+]C(N3CCOCC3)=C2)C=C1	REAL300004395473	1	50	0.0	-77.61	403.63	7.21	-70.40
O=C([O-])C1=CC(C(=O)NCC2=CC=[NH+]C(N3CCOCC3)=C2)=CC=N1	REAL300004395474	1	43	0.0	-85.17	353.66	3.96	-81.21
O=C(C=CC1=CC=C(C(=O)[O-])C=C1)NCC1=CC=[NH+]C(N2CCOCC2)=C1	REAL300004395475	1	48	0.0	-77.34	392.09	6.90	-70.44
O=C([O-])C1=CC(C(=O)NCC2=CC=[NH+]C(N3CCOCC3)=C2)=CC([N+](=O)[O-])=C1	REAL300004395476	1	46	0.0	-73.79	385.73	6.37	-67.42
O=C([O-])C1=CC(C(=O)NCC2=CC=[NH+]C(N3CCOCC3)=C2)=CC([N+](=O)[O-])=C1	REAL300004395477	1	46	0.0	-73.79	385.73	6.37	-67.42
O=C([O-])C1=CC=C(C(=O)NCC2=CC=[NH+]C(N3CCOCC3)=C2)O1	REAL300004395478	1	41	0.0	-59.59	344.00	4.11	-55.48
O=C([O-])C1=CC=CC=C1CCC(=O)NCC1=CC=[NH+]C(N2CCOCC2)=C1	REAL300004395479	1	50	0.0	-67.57	394.96	6.94	-60.63
CC1=CC(C(=O)NCC2=CC=[NH+]C(N3CCOCC3)=C2)=CC(C)=C1OCC(=O)[O-]	REAL300004395480	1	54	0.0	-75.43	432.66	7.55	-67.88
O=C([O-])C1=CC(CC(=O)NCC2=CC=[NH+]C(N3CCOCC3)=C2)=CC=C1	REAL300004395481	1	47	0.0	-81.27	382.24	6.39	-74.88
O=C([O-])C1(C(=O)NCC2=CC=[NH+]C(N3CCOCC3)=C2)CC1	REAL300004395482	1	41	0.0	-49.76	328.10	4.27	-45.49
O=C([O-])C1(C(=O)NCC2=CC=[NH+]C(N3CCOCC3)=C2)CC1	REAL300004395483	1	41	0.0	-49.76	328.10	4.27	-45.49
O=C([O-])C1CCCC(C(=O)NCC2=CC=[NH+]C(N3CCOCC3)=C2)C1	REAL300004395484	1	50	0.0	-81.79	377.18	5.79	-76.00
O=C([O-])C1=CC=C(C(=O)NCC2=CC=[NH+]C(N3CCOCC3)=C2)C=N1	REAL300004395485	1	43	0.0	-72.88	353.44	3.94	-68.94
O=C([O-])C1=CC=C(C(=O)NCC2=CC=[NH+]C(N3CCOCC3)=C2)N=C1	REAL300004395486	1	43	0.0	-63.13	354.94	3.98	-59.15
CC(C)(CC(=O)[O-])CC(=O)NCC1=CC=[NH+]C(N2CCOCC2)=C1	REAL300004395487	1	49	0.0	-71.94	366.72	5.15	-66.79
O=C([O-])C1=CC=C(C(=O)NCC2=CC=[NH+]C(N3CCOCC3)=C2)C(F)=C1	REAL300004395488	1	44	0.0	-73.36	362.09	5.79	-67.57
O=C([O-])C1=CN=C(C(=O)NCC2=CC=[NH+]C(N3CCOCC3)=C2)C=N1	REAL300004395489	1	42	0.0	-65.79	350.55	2.12	-63.67
O=C([O-])[C@H]1CC[C@H](C(=O)NCC2=CC=[NH+]C(N3CCOCC3)=C2)CC1	REAL300004395490	1	50	0.0	-72.10	382.35	5.93	-66.17
O=C([O-])C1CCC(C(=O)NCC2=CC=[NH+]C(N3CCOCC3)=C2)CC1	REAL300004395491	1	50	0.0	-74.45	375.84	5.76	-68.69
O=C([O-])C1=CC=C(CC(=O)NCC2=CC=[NH+]C(N3CCOCC3)=C2)C=C1	REAL300004395492	1	47	0.0	-84.65	382.23	6.40	-78.25
O=C([O-])C1=CN(CC(=O)NCC2=CC=[NH+]C(N3CCOCC3)=C2)N=N1	REAL300004395493	1	43	0.0	-85.90	359.36	2.37	-83.53
CC1=NC(C(=O)NCC2=CC=[NH+]C(N3CCOCC3)=C2)=CC=C1C(=O)[O-]	REAL300004395494	1	46	0.0	-63.23	371.23	4.50	-58.73
O=C([O-])C1=CC=C(C(=O)NCC2=CC=[NH+]C(N3CCOCC3)=C2)C=C1	REAL300004395495	1	44	0.0	-73.13	357.56	5.72	-67.41
O=C([O-])[C@@H]1CC[C@H](C(=O)NCC2=CC=[NH+]C(N3CCOCC3)=C2)C1	REAL300004395496	1	47	0.0	-78.48	364.88	5.32	-73.16
O=C([O-])CC1=CC=CC(C(=O)NCC2=CC=[NH+]C(N3CCOCC3)=C2)=C1	REAL300004395497	1	47	0.0	-75.97	379.76	6.48	-69.49
O=C([O-])CC1=C(C(=O)NCC2=CC=[NH+]C(N3CCOCC3)=C2)C=CO1	REAL300004395498	1	44	0.0	-74.24	359.99	4.62	-69.62
CC1=COC(CC(=O)[O-])=C1C(=O)NCC1=CC=[NH+]C(N2CCOCC2)=C1	REAL300004395499	1	47	0.0	-74.01	386.83	5.25	-68.76
O=C([O-])C1=CC=NC(C(=O)NCC2=CC=[NH+]C(N3CCOCC3)=C2)=C1	REAL300004395500	1	43	0.0	-70.94	355.14	4.00	-66.94
O=C([O-])C12CC(C(=O)NCC3=CC=[NH+]C(N4CCOCC4)=C3)(C1)C2	REAL300004395501	1	45	0.0	-70.74	361.00	5.30	-65.44
O=C([O-])C1(C(=O)NCC2=CC=[NH+]C(N3CCOCC3)=C2)CCC1	REAL300004395502	1	44	0.0	-54.72	344.33	4.70	-50.02
CC(C)(C(=O)[O-])C(=O)NCC1=CC=[NH+]C(N2CCOCC2)=C1	REAL300004395503	1	43	0.0	-74.91	337.32	4.97	-69.94
O=C(CC1CCC(C(=O)[O-])CC1)NCC1=CC=[NH+]C(N2CCOCC2)=C1	REAL300004395504	1	53	0.0	-79.04	402.37	6.65	-72.39
O=C([O-])C12CCC(C(=O)NCC3=CC=[NH+]C(N4CCOCC4)=C3)(CC1)C2	REAL300004395505	1	51	0.0	-80.86	391.53	6.09	-74.77
O=C([O-])C12CCC(C(=O)NCC3=CC=[NH+]C(N4CCOCC4)=C3)(CC1)CC2	REAL300004395506	1	54	0.0	-75.12	401.13	6.61	-68.51
CC(C)(CC(=O)[O-])CC(=O)NCC1=CC=[NH+]C(N2CCOCC2)=C1	REAL300004395507	1	49	0.0	-71.94	366.72	5.15	-66.79
O=C([O-])CCCC(=O)NCC1=CC=[NH+]C(N2CCOCC2)=C1	REAL300004395508	1	43	0.0	-74.77	344.37	4.32	-70.45
CC(CC(=O)[O-])CC(=O)NCC1=CC=[NH+]C(N2CCOCC2)=C1	REAL300004395509	1	46	0.0	-73.79	356.98	4.77	-69.02
O=C([O-])C1=C2N=CC=C(C(=O)NCC3=CC=[NH+]C(N4CCOCC4)=C3)N2N=C1	REAL300004395510	1	46	0.0	-73.10	379.40	5.02	-68.08
O=C([O-])CC1=C(C(=O)NCC2=CC=[NH+]C(N3CCOCC3)=C2)NC2=CC=CC=C21	REAL300004395511	1	51	0.0	-80.75	409.69	6.42	-74.33
O=C([O-])C1=CC(C(=O)NCC2=CC=[NH+]C(N3CCOCC3)=C2)=NO1	REAL300004395512	1	40	0.0	-61.49	338.41	3.28	-58.21
O=C([O-])C1(C(=O)NCC2=CC=[NH+]C(N3CCOCC3)=C2)CCCC1	REAL300004395513	1	47	0.0	-57.89	361.76	5.40	-52.49
CC1=C(C(=O)NCC2=CC=[NH+]C(N3CCOCC3)=C2)C=C(C(=O)[O-])O1	REAL300004395514	1	44	0.0	-64.98	360.70	4.87	-60.11
CC1=C(C(=O)[O-])OC(C(=O)NCC2=CC=[NH+]C(N3CCOCC3)=C2)=C1	REAL300004395515	1	44	0.0	-60.63	361.92	4.69	-55.94
O=C([O-])C1=CN(CC(=O)NCC2=CC=[NH+]C(N3CCOCC3)=C2)N=C1	REAL300004395516	1	44	0.0	-81.85	364.28	3.86	-77.99
O=C([O-])C=CC1=CC=C(C(=O)NCC2=CC=[NH+]C(N3CCOCC3)=C2)O1	REAL300004395517	1	45	0.0	-63.89	377.12	5.30	-58.59
O=C([O-])C1(C(=O)NCC2=CC=[NH+]C(N3CCOCC3)=C2)CC2(CCC2)C1	REAL300004395518	1	51	0.0	-54.34	388.70	6.41	-47.93
O=C([O-])COC1=CC=C(C(=O)NCC2=CC=[NH+]C(N3CCOCC3)=C2)C=C1	REAL300004395519	1	48	0.0	-73.00	388.57	6.01	-66.99
O=C([O-])CSCCC(=O)NCC1=CC=[NH+]C(N2CCOCC2)=C1	REAL300004395520	1	44	0.0	-70.45	367.40	4.91	-65.54
O=C([O-])C1=CC=C(C(=O)NCC2=CC=[NH+]C(N3CCOCC3)=C2)N=C1	REAL300004395521	1	43	0.0	-63.13	354.94	3.98	-59.15
O=C([O-])COCC(=O)NCC1=CC=[NH+]C(N2CCOCC2)=C1	REAL300004395522	1	41	0.0	-76.92	336.50	3.57	-73.35
CN1N=C(C(=O)[O-])C=C1C(=O)NCC1=CC=[NH+]C(N2CCOCC2)=C1	REAL300004395523	1	44	0.0	-70.30	360.01	3.38	-66.92
CC(C)(CCC(=O)[O-])C(=O)NCC1=CC=[NH+]C(N2CCOCC2)=C1	REAL300004395525	1	49	0.0	-76.96	375.53	5.26	-71.70
O=C([O-])CC1=CC=C(C(=O)NCC2=CC=[NH+]C(N3CCOCC3)=C2)C=C1	REAL300004395526	1	47	0.0	-69.67	379.75	6.49	-63.18
O=C([O-])C=CC1=CC=C(C(=O)NCC2=CC=[NH+]C(N3CCOCC3)=C2)C=C1	REAL300004395527	1	48	0.0	-74.72	389.64	7.01	-67.71
O=C(C=CC1=CC(C(=O)[O-])=CO1)NCC1=CC=[NH+]C(N2CCOCC2)=C1	REAL300004395528	1	45	0.0	-73.78	376.64	5.15	-68.63
O=C([O-])CCC1=CC=CC=C1C(=O)NCC1=CC=[NH+]C(N2CCOCC2)=C1	REAL300004395529	1	50	0.0	-78.68	392.56	7.25	-71.43
O=C(C=CC1=CC=C(C(=O)[O-])O1)NCC1=CC=[NH+]C(N2CCOCC2)=C1	REAL300004395531	1	45	0.0	-68.94	378.17	5.51	-63.43
O=C([O-])[C@@H]1CC[C@H](C(=O)NCC2=CC=[NH+]C(N3CCOCC3)=C2)C1	REAL300004395532	1	47	0.0	-78.48	364.88	5.32	-73.16
CC1=CC=C(C(=O)NCC2=CC=[NH+]C(N3CCOCC3)=C2)C=C1C(=O)[O-]	REAL300004395533	1	47	0.0	-82.18	373.53	6.25	-75.93
O=C([O-])C1=CN=CC(C(=O)NCC2=CC=[NH+]C(N3CCOCC3)=C2)=C1	REAL300004395534	1	43	0.0	-74.87	352.73	3.93	-70.94
CC1=NC=C(C(=O)[O-])C=C1C(=O)NCC1=CC=[NH+]C(N2CCOCC2)=C1	REAL300004395535	1	46	0.0	-58.95	369.01	4.58	-54.37
O=C([O-])C1=NN(CC(=O)NCC2=CC=[NH+]C(N3CCOCC3)=C2)C=C1	REAL300004395536	1	44	0.0	-92.85	363.64	3.89	-88.96
O=C([O-])C1=NN(CCCC(=O)NCC2=CC=[NH+]C(N3CCOCC3)=C2)C=C1	REAL300004395537	1	50	0.0	-92.58	407.25	5.26	-87.32
O=C([O-])[C@@H]1CC[C@@H]1C(=O)NCC1=CC=[NH+]C(N2CCOCC2)=C1	REAL300004395538	1	44	0.0	-54.70	345.72	4.57	-50.13
O=C([O-])CC[C@@H]1CC[C@H](C(=O)NCC2=CC=[NH+]C(N3CCOCC3)=C2)O1	REAL300004395539	1	51	0.0	-81.55	401.12	5.64	-75.91
O=C(CC[C@@H]1C[C@H](C(=O)[O-])CO1)NCC1=CC=[NH+]C(N2CCOCC2)=C1	REAL300004395540	1	51	0.0	-73.40	400.38	4.52	-68.88
O=C([O-])[C@@H]1CC[C@@H]1C(=O)NCC1=CC=[NH+]C(N2CCOCC2)=C1	REAL300004395541	1	44	0.0	-54.70	345.72	4.57	-50.13
O=C([O-])[C@@H]1C[C@@H]1C(=O)NCC1=CC=[NH+]C(N2CCOCC2)=C1	REAL300004395542	1	41	0.0	-75.26	331.50	4.20	-71.06
CC1=C(C(=O)NCC2=CC=[NH+]C(N3CCOCC3)=C2)OC(C(=O)[O-])=C1	REAL300004395543	1	44	0.0	-60.59	361.81	4.79	-55.80
O=C([O-])[C@H]1C2C=CC(CC2)[C@H]1C(=O)NCC1=CC=[NH+]C(N2CCOCC2)=C1	REAL300004395544	1	52	0.0	-63.43	389.12	6.79	-56.64
CCC(C(=O)[O-])C(=O)NCC1=CC=[NH+]C(N2CCOCC2)=C1	REAL300004395545	1	43	0.0	-56.87	342.36	4.16	-52.71
CC(C)C(C(=O)[O-])C(=O)NCC1=CC=[NH+]C(N2CCOCC2)=C1	REAL300004395546	1	46	0.0	-54.54	358.43	4.72	-49.82
O=C([O-])[C@@H]1CCCC[C@@H]1C(=O)NCC1=CC=[NH+]C(N2CCOCC2)=C1	REAL300004395547	1	50	0.0	-72.46	370.96	6.48	-65.98
O=C([O-])C1CCC[N@H+](CC(=O)NCC2=CC=NC(N3CCOCC3)=C2)C1	REAL300004395548	0	52	0.0	-52.66	398.57	5.66	-47.00
O=C([O-])C1CCC[N@@H+](CC(=O)NCC2=CC=NC(N3CCOCC3)=C2)C1	REAL300004395548	1	52	0.0	-50.84	392.33	5.64	-45.20
O=C([O-])[C@@H]1C[C@H]1C(=O)NCC1=CC=[NH+]C(N2CCOCC2)=C1	REAL300004395549	1	41	0.0	-68.44	333.94	4.24	-64.20
O=C([O-])C1(C(=O)NCC2=CC=[NH+]C(N3CCOCC3)=C2)CC1C1=CC=CC=C1	REAL300004395550	1	51	0.0	-52.99	397.50	7.74	-45.25
O=C([O-])CC1=C(C(=O)NCC2=CC=[NH+]C(N3CCOCC3)=C2)NC2=CC=CC=C21	REAL300004395551	1	51	0.0	-80.75	409.69	6.42	-74.33
O=C([O-])C1=CN(CC(=O)NCC2=CC=[NH+]C(N3CCOCC3)=C2)C2=CC=CC=C12	REAL300004395552	1	51	0.0	-93.41	415.58	7.84	-85.57
O=C([O-])C1CC12CC(C(=O)NCC1=CC=[NH+]C(N3CCOCC3)=C1)C2	REAL300004395553	1	48	0.0	-79.15	375.48	6.88	-72.27
O=C([O-])[C@H]1C[C@@H](C(=O)NCC2=CC=[NH+]C(N3CCOCC3)=C2)C1	REAL300004395554	1	44	0.0	-75.27	349.35	4.70	-70.57
CC(C)[C@@]1(C(=O)[O-])C[C@@H]1C(=O)NCC1=CC=[NH+]C(N2CCOCC2)=C1	REAL300004395555	1	50	0.0	-73.48	390.78	6.76	-66.72
CC1=CC=C(C(=O)[O-])C=C1C(=O)NCC1=CC=[NH+]C(N2CCOCC2)=C1	REAL300004395556	1	47	0.0	-60.21	373.59	6.39	-53.82
CC1(C(=O)[O-])CC(C(=O)NCC2=CC=[NH+]C(N3CCOCC3)=C2)C1	REAL300004395557	1	47	0.0	-65.03	366.73	5.12	-59.91
O=C([O-])C1=C(C(=O)NCC2=CC=[NH+]C(N3CCOCC3)=C2)C=CS1	REAL300004395558	1	41	0.0	-79.68	345.35	5.66	-74.02
O=C([O-])C1=NNC(C(=O)NCC2=CC=[NH+]C(N3CCOCC3)=C2)=C1	REAL300004395559	1	41	0.0	-77.38	341.43	2.13	-75.25
CC1=C(C(=O)[O-])C=NC=C1C(=O)NCC1=CC=[NH+]C(N2CCOCC2)=C1	REAL300004395560	1	46	0.0	-73.00	363.18	4.48	-68.52
CCCC(C(=O)[O-])C(=O)NCC1=CC=[NH+]C(N2CCOCC2)=C1	REAL300004395561	1	46	0.0	-54.48	357.85	5.17	-49.31
CC1=CC(C(=O)[O-])=CC=C1C(=O)NCC1=CC=[NH+]C(N2CCOCC2)=C1	REAL300004395562	1	47	0.0	-73.24	373.58	6.39	-66.85
O=C([O-])C1=CC=C(C(=O)NCC2=CC=[NH+]C(N3CCOCC3)=C2)C(Cl)=C1	REAL300004395563	1	44	0.0	-71.96	370.05	6.22	-65.74
O=C([O-])C1CC2(C1)CC(C(=O)NCC1=CC=[NH+]C(N3CCOCC3)=C1)C2	REAL300004395564	1	51	0.0	-75.79	398.53	6.57	-69.22
COC1=CC(C(=O)[O-])=NC(C(=O)NCC2=CC=[NH+]C(N3CCOCC3)=C2)=C1	REAL300004395565	1	47	0.0	-56.88	385.42	3.30	-53.58
CN1C(C(=O)[O-])=CC=C1C(=O)NCC1=CC=[NH+]C(N2CCOCC2)=C1	REAL300004395566	1	45	0.0	-73.39	360.17	4.92	-68.47
O=C([O-])C1(C(=O)NCC2=CC=[NH+]C(N3CCOCC3)=C2)CC=CC1	REAL300004395567	1	45	0.0	-55.86	354.02	5.24	-50.62
O=C([O-])CCC1=CC=C(C(=O)NCC2=CC=[NH+]C(N3CCOCC3)=C2)C=C1	REAL300004395568	1	50	0.0	-72.29	401.15	7.30	-64.99
CC1=NNC(C(=O)NCC2=CC=[NH+]C(N3CCOCC3)=C2)=C1C(=O)[O-]	REAL300004395569	1	44	0.0	-75.20	353.08	3.53	-71.67
O=C([O-])CC1(CC(=O)NCC2=CC=[NH+]C(N3CCOCC3)=C2)CC1	REAL300004395570	1	47	0.0	-66.26	369.11	5.46	-60.80
O=C([O-])C1C(F)(F)C12CC(C(=O)NCC1=CC=[NH+]C(N3CCOCC3)=C1)C2	REAL300004395571	1	48	0.0	-72.32	391.64	6.21	-66.11
O=C([O-])C1=NC(C(=O)NCC2=CC=[NH+]C(N3CCOCC3)=C2)=CS1	REAL300004395572	1	40	0.0	-56.74	347.24	2.86	-53.88
COC(C(=O)[O-])C(=O)NCC1=CC=[NH+]C(N2CCOCC2)=C1	REAL300004395573	1	41	0.0	-59.32	333.60	3.42	-55.90
C[C@]1(C(=O)NCC2=CC=[NH+]C(N3CCOCC3)=C2)C[C@H]1C(=O)[O-]	REAL300004395574	1	44	0.0	-74.90	353.08	4.66	-70.24
CC1=C(C(=O)NCC2=CC=[NH+]C(N3CCOCC3)=C2)C=C(C(=O)[O-])S1	REAL300004395575	1	44	0.0	-61.68	366.83	5.55	-56.13
CC1=C(C(=O)[O-])C=CC(F)=C1C(=O)NCC1=CC=[NH+]C(N2CCOCC2)=C1	REAL300004395576	1	47	0.0	-64.20	381.47	6.00	-58.20
O=C([O-])C1=C2C=C(C(=O)NCC3=CC=[NH+]C(N4CCOCC4)=C3)SC2=CC=C1	REAL300004395577	1	47	0.0	-81.44	392.74	6.98	-74.46
O=C([O-])C1=NC=CC=C1CCC(=O)NCC1=CC=[NH+]C(N2CCOCC2)=C1	REAL300004395578	1	49	0.0	-74.65	391.13	5.18	-69.47
O=C([O-])C12CC(C(=O)NCC3=CC=[NH+]C(N4CCOCC4)=C3)(C1)OC2	REAL300004395579	1	46	0.0	-66.77	368.09	3.22	-63.55
O=C(/C=C/C1=CC=C(C(=O)[O-])C=C1)NCC1=CC=[NH+]C(N2CCOCC2)=C1	REAL300004395580	1	48	0.0	-77.34	392.09	6.90	-70.44
CC1CC1(C(=O)[O-])C(=O)NCC1=CC=[NH+]C(N2CCOCC2)=C1	REAL300004395581	1	44	0.0	-49.73	344.05	4.99	-44.74
O=C([O-])C1(C(=O)NCC2=CC=[NH+]C(N3CCOCC3)=C2)CC2(CCC2)C1	REAL300004395582	1	51	0.0	-54.34	388.70	6.41	-47.93
CN1N=CC(C(=O)[O-])=C1C(=O)NCC1=CC=[NH+]C(N2CCOCC2)=C1	REAL300004395583	1	44	0.0	-71.39	363.54	3.14	-68.25
O=C([O-])C1=CSC2=C1NC(C(=O)NCC1=CC=[NH+]C(N3CCOCC3)=C1)=C2	REAL300004395584	1	45	0.0	-62.10	382.74	4.72	-57.38
O=C([O-])C1=CC2=C(C=C(C(=O)NCC3=CC=[NH+]C(N4CCOCC4)=C3)N2)S1	REAL300004395585	1	45	0.0	-74.72	382.91	4.86	-69.86
O=C([O-])C1=COC2=C1NC(C(=O)NCC1=CC=[NH+]C(N3CCOCC3)=C1)=C2	REAL300004395586	1	45	0.0	-64.62	374.06	3.86	-60.76
CC1=C(C(=O)[O-])C=CC=C1C(=O)NCC1=CC=[NH+]C(N2CCOCC2)=C1	REAL300004395587	1	47	0.0	-80.09	367.69	6.27	-73.82
O=C(C=CC1=CC=C(C(=O)[O-])N=C1)NCC1=CC=[NH+]C(N2CCOCC2)=C1	REAL300004395588	1	47	0.0	-78.62	387.86	5.13	-73.49
C=C1CCC1(C(=O)[O-])C(=O)NCC1=CC=[NH+]C(N2CCOCC2)=C1	REAL300004395589	1	45	0.0	-51.93	356.54	5.26	-46.67
O=C([O-])C1=CSC(C(=O)NCC2=CC=[NH+]C(N3CCOCC3)=C2)=C1	REAL300004395590	1	41	0.0	-77.56	350.75	4.72	-72.84
O=C([O-])C1=CC=CC2=C(C(=O)NCC3=CC=[NH+]C(N4CCOCC4)=C3)C=CC=C12	REAL300004395592	1	50	0.0	-80.21	393.54	7.78	-72.43
CC(C)[C@]1(C(=O)NCC2=CC=[NH+]C(N3CCOCC3)=C2)C[C@H]1C(=O)[O-]	REAL300004395593	1	50	0.0	-74.03	385.86	6.65	-67.38
CC1=CC(C(=O)[O-])=CC=C1CC(=O)NCC1=CC=[NH+]C(N2CCOCC2)=C1	REAL300004395594	1	50	0.0	-86.12	398.92	6.86	-79.26
O=C([O-])C1=CSC(CC(=O)NCC2=CC=[NH+]C(N3CCOCC3)=C2)=C1	REAL300004395595	1	44	0.0	-80.75	373.78	5.53	-75.22
O=C([O-])C1=CC=C(CC(=O)NCC2=CC=[NH+]C(N3CCOCC3)=C2)C=C1F	REAL300004395596	1	47	0.0	-87.49	386.78	6.42	-81.07
CC1(C)[C@H](C(=O)[O-])[C@@H]1C(=O)NCC1=CC=[NH+]C(N2CCOCC2)=C1	REAL300004395597	1	47	0.0	-68.21	364.21	5.25	-62.96
O=C([O-])C12CCC(C(=O)NCC3=CC=[NH+]C(N4CCOCC4)=C3)(CC1)CC2	REAL300004395598	1	54	0.0	-75.12	401.13	6.61	-68.51
CCN(CC)C1=CC=C(CNC(=O)C2=CC=C(C(=O)[O-])C=C2)C=[NH+]1	REAL300004395599	1	45	0.0	-68.22	368.43	9.25	-58.97
CCN(CC)C1=CC=C(CNC(=O)C2=CC=CC(OCC(=O)[O-])=C2)C=[NH+]1	REAL300004395600	1	49	0.0	-74.98	399.52	9.52	-65.46
CCN(CC)C1=CC=C(CNC(=O)C2=CC=CC(C(=O)[O-])=C2)C=[NH+]1	REAL300004395601	1	45	0.0	-77.83	368.44	9.25	-68.58
CCN(CC)C1=CC=C(CNC(=O)C2=CC=C(C(=O)[O-])S2)C=[NH+]1	REAL300004395602	1	42	0.0	-60.55	362.74	8.41	-52.14
CCN(CC)C1=CC=C(CNC(=O)C2=CC=CC(C(=O)[O-])=N2)C=[NH+]1	REAL300004395603	1	44	0.0	-53.49	366.56	7.52	-45.97
CCN(CC)C1=CC=C(CNC(=O)C2=CC=CC=C2SC(C)C(=O)[O-])C=[NH+]1	REAL300004395604	1	52	0.0	-74.95	421.19	10.99	-63.96
CCN(CC)C1=CC=C(CNC(=O)CCC2=CC=C(C(=O)[O-])C=C2)C=[NH+]1	REAL300004395605	1	51	0.0	-72.51	414.51	10.74	-61.77
CCN(CC)C1=CC=C(CNC(=O)C2=CC=NC(C(=O)[O-])=C2)C=[NH+]1	REAL300004395606	1	44	0.0	-80.23	364.53	7.49	-72.74
CCN(CC)C1=CC=C(CNC(=O)C=CC2=CC=C(C(=O)[O-])C=C2)C=[NH+]1	REAL300004395607	1	49	0.0	-72.25	402.97	10.44	-61.81
CCN(CC)C1=CC=C(CNC(=O)C2=CC(C(=O)[O-])=CC([N+](=O)[O-])=C2)C=[NH+]1	REAL300004395608	1	47	0.0	-68.94	396.61	9.91	-59.03
CCN(CC)C1=CC=C(CNC(=O)C2=CC(C(=O)[O-])=CC([N+](=O)[O-])=C2)C=[NH+]1	REAL300004395609	1	47	0.0	-68.94	396.61	9.91	-59.03
CCN(CC)C1=CC=C(CNC(=O)C2=CC(C(=O)[O-])=NN2C2=CC=CC=C2)C=[NH+]1	REAL300004395610	1	52	0.0	-83.43	425.72	10.84	-72.59
CCN(CC)C1=CC=C(CNC(=O)C2=CC=C(C(=O)[O-])O2)C=[NH+]1	REAL300004395611	1	42	0.0	-55.34	354.88	7.64	-47.70
CCN(CC)C1=CC=C(CNC(=O)CCC2=CC=CC=C2C(=O)[O-])C=[NH+]1	REAL300004395612	1	51	0.0	-64.45	405.86	10.47	-53.98
CCN(CC)C1=CC=C(CNC(=O)C2=CC(C)=C(OCC(=O)[O-])C(C)=C2)C=[NH+]1	REAL300004395613	1	55	0.0	-70.48	443.54	11.07	-59.41
CCN(CC)C1=CC=C(CNC(=O)CC2=CC=CC(C(=O)[O-])=C2)C=[NH+]1	REAL300004395614	1	48	0.0	-75.86	393.12	9.92	-65.94
CCN(CC)C1=CC=C(CNC(=O)C2CCCC(C(=O)[O-])C2)C=[NH+]1	REAL300004395615	1	51	0.0	-76.68	388.05	9.32	-67.36
CCN(CC)C1=CC=C(CNC(=O)C2=CC=C(C(=O)[O-])N=C2)C=[NH+]1	REAL300004395616	1	44	0.0	-67.93	364.32	7.48	-60.45
CCN(CC)C1=CC=C(CNC(=O)C2=CC=C(C(=O)[O-])C=N2)C=[NH+]1	REAL300004395617	1	44	0.0	-58.04	365.85	7.51	-50.53
CCN(CC)C1=CC=C(CNC(=O)CC(C)(C)CC(=O)[O-])C=[NH+]1	REAL300004395618	1	50	0.0	-66.75	377.60	8.68	-58.07
CCN(CC)C1=CC=C(CNC(=O)C2=CC=C(C(=O)[O-])C=C2F)C=[NH+]1	REAL300004395619	1	45	0.0	-68.43	372.97	9.32	-59.11
CCN(CC)C1=CC=C(CNC(=O)C2=CN=C(C(=O)[O-])C=N2)C=[NH+]1	REAL300004395620	1	43	0.0	-60.80	361.44	5.65	-55.15
CCN(CC)C1=CC=C(CNC(=O)[C@H]2CC[C@H](C(=O)[O-])CC2)C=[NH+]1	REAL300004395621	1	51	0.0	-67.72	394.56	9.49	-58.23
CCN(CC)C1=CC=C(CNC(=O)C2CCC(C(=O)[O-])CC2)C=[NH+]1	REAL300004395622	1	51	0.0	-67.65	394.58	9.49	-58.16
CCN(CC)C1=CC=C(CNC(=O)CC2=CC=C(C(=O)[O-])C=C2)C=[NH+]1	REAL300004395623	1	48	0.0	-79.56	393.11	9.93	-69.63
CCN(CC)C1=CC=C(CNC(=O)CN2C=C(C(=O)[O-])N=N2)C=[NH+]1	REAL300004395624	1	44	0.0	-80.87	370.25	5.91	-74.96
CCN(CC)C1=CC=C(CNC(=O)C2=CC=C(C(=O)[O-])C(C)=N2)C=[NH+]1	REAL300004395625	1	47	0.0	-58.17	382.11	8.02	-50.15
CCN(CC)C1=CC=C(CNC(=O)C2=CC=C(C(=O)[O-])C=C2)C=[NH+]1	REAL300004395626	1	45	0.0	-68.22	368.43	9.25	-58.97
CCN(CC)C1=CC=C(CNC(=O)[C@H]2CC[C@@H](C(=O)[O-])C2)C=[NH+]1	REAL300004395627	1	48	0.0	-73.61	376.88	8.80	-64.81
CCN(CC)C1=CC=C(CNC(=O)C2=CC=CC(CC(=O)[O-])=C2)C=[NH+]1	REAL300004395628	1	48	0.0	-70.76	390.63	10.01	-60.75
CCN(CC)C1=CC=C(CNC(=O)C2=C(CC(=O)[O-])OC=C2)C=[NH+]1	REAL300004395629	1	45	0.0	-70.08	370.89	8.15	-61.93
CCN(CC)C1=CC=C(CNC(=O)C2=C(CC(=O)[O-])OC=C2C)C=[NH+]1	REAL300004395630	1	48	0.0	-66.89	397.75	8.78	-58.11
CCN(CC)C1=CC=C(CNC(=O)C2=CC(C(=O)[O-])=CC=N2)C=[NH+]1	REAL300004395631	1	44	0.0	-65.77	366.04	7.53	-58.24
CCN(CC)C1=CC=C(CNC(=O)C23CC(C(=O)[O-])(C2)C3)C=[NH+]1	REAL300004395632	1	46	0.0	-65.82	371.88	8.82	-57.00
CCN(CC)C1=CC=C(CNC(=O)C2(C(=O)[O-])CCC2)C=[NH+]1	REAL300004395633	1	45	0.0	-46.17	355.27	8.24	-37.93
CCN(CC)C1=CC=C(CNC(=O)CC2CCC(C(=O)[O-])CC2)C=[NH+]1	REAL300004395634	1	54	0.0	-73.83	413.23	10.18	-63.65
CCN(CC)C1=CC=C(CNC(=O)C23CCC(C(=O)[O-])(CC2)C3)C=[NH+]1	REAL300004395635	1	52	0.0	-62.57	402.08	9.62	-52.95
CCN(CC)C1=CC=C(CNC(=O)C23CCC(C(=O)[O-])(CC2)CC3)C=[NH+]1	REAL300004395636	1	55	0.0	-70.08	412.01	10.15	-59.93
CCN(CC)C1=CC=C(CNC(=O)CC(C)(C)CC(=O)[O-])C=[NH+]1	REAL300004395637	1	50	0.0	-66.75	377.60	8.68	-58.07
CCN(CC)C1=CC=C(CNC(=O)CC(C)CC(=O)[O-])C=[NH+]1	REAL300004395638	1	47	0.0	-68.55	367.85	8.30	-60.25
CCN(CC)C1=CC=C(CNC(=O)C2=CC=NC3=C(C(=O)[O-])C=NN32)C=[NH+]1	REAL300004395639	1	47	0.0	-68.02	390.31	8.55	-59.47
CCN(CC)C1=CC=C(CNC(=O)C2=C(CC(=O)[O-])C3=CC=CC=C3N2)C=[NH+]1	REAL300004395640	1	52	0.0	-74.13	420.58	9.95	-64.18
CCN(CC)C1=CC=C(CNC(=O)C2=NOC(C(=O)[O-])=C2)C=[NH+]1	REAL300004395641	1	41	0.0	-56.48	349.32	6.80	-49.68
CCN(CC)C1=CC=C(CNC(=O)C2(C(=O)[O-])CCCC2)C=[NH+]1	REAL300004395642	1	48	0.0	-48.97	372.61	8.92	-40.05
CCN(CC)C1=CC=C(CNC(=O)CC2CCCC3=CC=C(C(=O)[O-])C=C32)C=[NH+]1	REAL300004395643	1	58	0.0	-65.43	447.35	12.15	-53.28
CCN(CC)C1=CC=C(CNC(=O)C2=C(C)OC(C(=O)[O-])=C2)C=[NH+]1	REAL300004395644	1	45	0.0	-60.06	371.58	8.40	-51.66
CCN(CC)C1=CC=C(CNC(=O)C2=CC(C)=C(C(=O)[O-])O2)C=[NH+]1	REAL300004395645	1	45	0.0	-55.60	372.80	8.22	-47.38
CCN(CC)C1=CC=C(CNC(=O)CN2C=C(C(=O)[O-])C=N2)C=[NH+]1	REAL300004395646	1	45	0.0	-76.73	375.19	7.39	-69.34
CCN(CC)C1=CC=C(CNC(=O)C2=CC=C(C=CC(=O)[O-])O2)C=[NH+]1	REAL300004395647	1	46	0.0	-59.03	388.00	8.83	-50.20
CCN(CC)C1=CC=C(CNC(=O)C2(C(=O)[O-])CC3(CCC3)C2)C=[NH+]1	REAL300004395648	1	52	0.0	-47.99	404.15	9.95	-38.04
CCN(CC)C1=CC=C(CNC(=O)C2=CC=C(OCC(=O)[O-])C=C2)C=[NH+]1	REAL300004395649	1	49	0.0	-68.03	399.45	9.53	-58.50
CCN(CC)C1=CC=C(CNC(=O)C2CC(C(=O)[O-])=NN2C2=CC=CC=C2)C=[NH+]1	REAL300004395650	1	54	0.0	-74.62	436.55	9.80	-64.82
CCN(CC)C1=CC=C(CNC(=O)CCSCC(=O)[O-])C=[NH+]1	REAL300004395651	1	45	0.0	-65.34	378.28	8.44	-56.90
CCN(CC)C1=CC=C(CNC(=O)C2=CC=C(C(=O)[O-])C=N2)C=[NH+]1	REAL300004395652	1	44	0.0	-58.04	365.85	7.51	-50.53
CCN(CC)C1=CC=C(CNC(=O)C2=CC(C(=O)[O-])=NN2C)C=[NH+]1	REAL300004395653	1	45	0.0	-65.41	370.55	6.91	-58.50
CCN(CC)C1=CC=C(CNC(=O)[C@H]2C[C@@H](C)[C@H](C(=O)[O-])O2)C=[NH+]1	REAL300004395654	1	49	0.0	-73.23	390.66	8.77	-64.46
CCN(CC)C1=CC=C(CNC(=O)C(C)(C)CCC(=O)[O-])C=[NH+]1	REAL300004395655	1	50	0.0	-71.82	386.41	8.80	-63.02
CCN(CC)C1=CC=C(CNC(=O)C2=CC=C(CC(=O)[O-])C=C2)C=[NH+]1	REAL300004395656	1	48	0.0	-64.56	390.63	10.02	-54.54
CCN(CC)C1=CC=C(CNC(=O)C2=CC=C(C=CC(=O)[O-])C=C2)C=[NH+]1	REAL300004395657	1	49	0.0	-69.71	400.51	10.54	-59.17
CCN(CC)C1=CC=C(CNC(=O)C=CC2=CC(C(=O)[O-])=CO2)C=[NH+]1	REAL300004395658	1	46	0.0	-68.70	387.52	8.68	-60.02
CCN(CC)C1=CC=C(CNC(=O)C2=CC=CC=C2CCC(=O)[O-])C=[NH+]1	REAL300004395659	1	51	0.0	-73.38	403.81	10.78	-62.60
CCN(CC)C1=CC=C(CNC(=O)COCC2=C(C(=O)[O-])N=CO2)C=[NH+]1	REAL300004395660	1	48	0.0	-76.18	401.22	4.99	-71.19
CCN(CC)C1=CC=C(CNC(=O)C=CC2=CC=C(C(=O)[O-])O2)C=[NH+]1	REAL300004395661	1	46	0.0	-63.89	389.05	9.05	-54.84
CCN(CC)C1=CC=C(CNC(=O)[C@H]2CC[C@@H](C(=O)[O-])C2)C=[NH+]1	REAL300004395662	1	48	0.0	-73.61	376.88	8.80	-64.81
CCN(CC)C1=CC=C(CNC(=O)C2=CC=C(C)C(C(=O)[O-])=C2)C=[NH+]1	REAL300004395663	1	48	0.0	-78.88	388.49	9.88	-69.00
CCN(CC)C1=CC=C(CNC(=O)C2=CN=CC(C(=O)[O-])=C2)C=[NH+]1	REAL300004395664	1	44	0.0	-69.91	363.61	7.46	-62.45
CCN(CC)C1=CC=C(CNC(=O)C2=CC(C(=O)[O-])=CN=C2C)C=[NH+]1	REAL300004395665	1	47	0.0	-54.10	379.89	8.11	-45.99
CCN(CC)C1=CC=C(CNC(=O)CN2C=CC(C(=O)[O-])=N2)C=[NH+]1	REAL300004395666	1	45	0.0	-87.83	374.52	7.42	-80.41
CCN(CC)C1=CC=C(CNC(=O)CCCN2C=CC(C(=O)[O-])=N2)C=[NH+]1	REAL300004395667	1	51	0.0	-87.52	418.13	8.79	-78.73
CCN(CC)C1=CC=C(CNC(=O)[C@H]2CC[C@H]2C(=O)[O-])C=[NH+]1	REAL300004395668	1	45	0.0	-58.53	355.73	8.10	-50.43
CCN(CC)C1=CC=C(CNC(=O)[C@H]2CC[C@@H](CCC(=O)[O-])O2)C=[NH+]1	REAL300004395669	1	52	0.0	-75.95	412.28	9.20	-66.75
CCN(CC)C1=CC=C(CNC(=O)CC[C@@H]2C[C@H](C(=O)[O-])CO2)C=[NH+]1	REAL300004395670	1	52	0.0	-68.53	411.25	8.05	-60.48
CCN(CC)C1=CC=C(CNC(=O)[C@H]2CC[C@H]2C(=O)[O-])C=[NH+]1	REAL300004395671	1	45	0.0	-58.53	355.73	8.10	-50.43
CCN(CC)C1=CC=C(CNC(=O)C2=C(C)C=C(C(=O)[O-])O2)C=[NH+]1	REAL300004395672	1	45	0.0	-55.57	372.68	8.32	-47.25
CCN(CC)C1=CC=C(CNC(=O)[C@@H]2C3C=CC(CC3)[C@@H]2C(=O)[O-])C=[NH+]1	REAL300004395673	1	53	0.0	-44.61	398.47	10.54	-34.07
CCN(CC)C1=CC=C(CNC(=O)C(C(=O)[O-])C(C)C)C=[NH+]1	REAL300004395674	1	47	0.0	-54.60	363.82	8.01	-46.59
CCN(CC)C1=CC=C(CNC(=O)[C@H]2CCCC[C@H]2C(=O)[O-])C=[NH+]1	REAL300004395675	1	51	0.0	-69.30	381.84	10.01	-59.29
CCN(CC)C1=CC=C(CNC(=O)C[N@@H+]2CCCC(C(=O)[O-])C2)C=N1	REAL300004395676	0	53	0.0	-47.97	402.76	9.14	-38.83
CCN(CC)C1=CC=C(CNC(=O)C[N@H+]2CCCC(C(=O)[O-])C2)C=N1	REAL300004395676	1	53	0.0	-50.04	408.97	9.16	-40.88
CCN(CC)C1=CC=C(CNC(=O)C2(C(=O)[O-])CC2C2=CC=CC=C2)C=[NH+]1	REAL300004395677	1	52	0.0	-44.82	408.38	11.07	-33.75
CCN(CC)C1=CC=C(CNC(=O)C2=C(CC(=O)[O-])C3=CC=CC=C3N2)C=[NH+]1	REAL300004395678	1	52	0.0	-74.13	420.58	9.95	-64.18
CCN(CC)C1=CC=C(CNC(=O)CN2C=C(C(=O)[O-])C3=CC=CC=C32)C=[NH+]1	REAL300004395679	1	52	0.0	-87.31	426.47	11.37	-75.94
CCN(CC)C1=CC=C(CNC(=O)C2CC3(CC3C(=O)[O-])C2)C=[NH+]1	REAL300004395680	1	49	0.0	-68.79	389.51	9.58	-59.21
CCN(CC)C1=CC=C(CNC(=O)[C@H]2C[C@@H](C(=O)[O-])C2)C=[NH+]1	REAL300004395681	1	45	0.0	-68.89	360.17	8.23	-60.66
CCN(CC)C1=CC=C(CNC(=O)[C@H]2C[C@]2(C(=O)[O-])C(C)C)C=[NH+]1	REAL300004395682	1	51	0.0	-73.57	398.13	10.44	-63.13
CCN(CC)C1=CC=C(CNC(=O)C2=CC(C(=O)[O-])=CC=C2C)C=[NH+]1	REAL300004395683	1	48	0.0	-55.53	384.50	9.92	-45.61
CCN(CC)C1=CC=C(CNC(=O)C2CC(C)(C(=O)[O-])C2)C=[NH+]1	REAL300004395684	1	48	0.0	-59.27	377.61	8.66	-50.61
CCN(CC)C1=CC=C(CNC(=O)C2=C(C(=O)[O-])SC=C2)C=[NH+]1	REAL300004395685	1	42	0.0	-73.58	355.91	9.19	-64.39
CCN(CC)C1=CC=C(CNC(=O)C2=CN=CC(C(=O)[O-])=C2C)C=[NH+]1	REAL300004395687	1	47	0.0	-68.01	374.10	8.01	-60.00
CCCC(C(=O)[O-])C(=O)NCC1=CC=C(N(CC)CC)[NH+]=C1	REAL300004395688	1	47	0.0	-48.66	369.56	8.54	-40.12
CCN(CC)C1=CC=C(CNC(=O)C2=CC=C(C(=O)[O-])C=C2C)C=[NH+]1	REAL300004395689	1	48	0.0	-68.34	384.48	9.93	-58.41
CCN(CC)C1=CC=C(CNC(=O)C2=CC=C(C(=O)[O-])C=C2Cl)C=[NH+]1	REAL300004395690	1	45	0.0	-67.09	380.93	9.75	-57.34
CCN(CC)C1=CC=C(CNC(=O)C2CC3(CC(C(=O)[O-])C3)C2)C=[NH+]1	REAL300004395691	1	52	0.0	-70.35	409.40	10.10	-60.25
CCN(CC)C1=CC=C(CNC(=O)C2=CC(OC)=CC(C(=O)[O-])=N2)C=[NH+]1	REAL300004395692	1	48	0.0	-51.87	396.30	6.84	-45.03
CCN(CC)C1=CC=C(CNC(=O)C2=CC=C(C(=O)[O-])N2C)C=[NH+]1	REAL300004395693	1	46	0.0	-68.29	371.07	8.46	-59.83
CCN(CC)C1=CC=C(CNC(=O)C2(C(=O)[O-])CC=CC2)C=[NH+]1	REAL300004395694	1	46	0.0	-48.31	364.89	8.79	-39.52
CCN(CC)C1=CC=C(CNC(=O)C2=CC=C(CCC(=O)[O-])C=C2)C=[NH+]1	REAL300004395695	1	51	0.0	-67.22	412.02	10.83	-56.39
CCN(CC)C1=CC=C(CNC(=O)CC2(CC(=O)[O-])CC2)C=[NH+]1	REAL300004395697	1	48	0.0	-58.28	380.00	8.99	-49.29
CCN(CC)C1=CC=C(CNC(=O)C2CC3(C2)C(C(=O)[O-])C3(F)F)C=[NH+]1	REAL300004395698	1	49	0.0	-66.63	402.52	9.75	-56.88
CCN(CC)C1=CC=C(CNC(=O)C2=CSC(C(=O)[O-])=N2)C=[NH+]1	REAL300004395699	1	41	0.0	-51.65	358.11	6.39	-45.26
CCN(CC)C1=CC=C(CNC(=O)[C@@]2(C)C[C@H]2C(=O)[O-])C=[NH+]1	REAL300004395700	1	45	0.0	-66.32	363.96	8.19	-58.13
CCN(CC)C1=CC=C(CNC(=O)C2=C(C)SC(C(=O)[O-])=C2)C=[NH+]1	REAL300004395701	1	45	0.0	-56.58	378.87	9.10	-47.48
CCN(CC)C1=CC=C(CNC(=O)C2=CC3=C(SC(C(=O)[O-])=C3)S2)C=[NH+]1	REAL300004395702	1	45	0.0	-69.33	398.26	9.82	-59.51
CCN(CC)C1=CC=C(CNC(=O)C2=CC(OC)=CC(C(=O)[O-])=C2Cl)C=[NH+]1	REAL300004395703	1	49	0.0	-70.97	406.16	8.93	-62.04
CCN(CC)C1=CC=C(CNC(=O)C2=C(F)C=CC(C(=O)[O-])=C2C)C=[NH+]1	REAL300004395704	1	48	0.0	-59.76	396.23	9.65	-50.11
CCN(CC)C1=CC=C(CNC(=O)C2=CC3=C(C(=O)[O-])C=CC=C3S2)C=[NH+]1	REAL300004395705	1	48	0.0	-76.36	403.61	10.52	-65.84
CCN(CC)C1=CC=C(CNC(=O)CCC2=CC=CN=C2C(=O)[O-])C=[NH+]1	REAL300004395706	1	50	0.0	-66.97	402.00	8.71	-58.26
CCN(CC)C1=CC=C(CNC(=O)C23CC(C(=O)[O-])(C2)CO3)C=[NH+]1	REAL300004395707	1	47	0.0	-61.43	378.30	6.84	-54.59
CCN(CC)C1=CC=C(CNC(=O)/C=C/C2=CC=C(C(=O)[O-])C=C2)C=[NH+]1	REAL300004395708	1	49	0.0	-72.30	402.97	10.43	-61.87
CCN(CC)C1=CC=C(CNC(=O)C2(C(=O)[O-])CC2C)C=[NH+]1	REAL300004395709	1	45	0.0	-46.09	354.93	8.52	-37.57
CCN(CC)C1=CC=C(CNC(=O)C2(C(=O)[O-])CC3(CCC3)C2)C=[NH+]1	REAL300004395710	1	52	0.0	-47.99	404.15	9.95	-38.04
CCN(CC)C1=CC=C(CNC(=O)C2=C(C(=O)[O-])C=NN2C)C=[NH+]1	REAL300004395711	1	45	0.0	-66.41	374.42	6.67	-59.74
CCN(CC)C1=CC=C(CNC(=O)C2=CC3=C(N2)C(C(=O)[O-])=CS3)C=[NH+]1	REAL300004395712	1	46	0.0	-57.89	393.62	8.26	-49.63
CCN(CC)C1=CC=C(CNC(=O)C2=CC3=C(C=C(C(=O)[O-])S3)N2)C=[NH+]1	REAL300004395713	1	46	0.0	-69.71	393.81	8.39	-61.32
CCN(CC)C1=CC=C(CNC(=O)C2=CC3=C(N2)C(C(=O)[O-])=CO3)C=[NH+]1	REAL300004395714	1	46	0.0	-59.72	384.97	7.39	-52.33
CCN(CC)C1=CC=C(CNC(=O)C2=CC=CC(C(=O)[O-])=C2C)C=[NH+]1	REAL300004395715	1	48	0.0	-74.91	378.60	9.80	-65.11
CCN(CC)C1=CC=C(CNC(=O)C=CC2=CC=C(C(=O)[O-])N=C2)C=[NH+]1	REAL300004395716	1	48	0.0	-73.52	398.74	8.66	-64.86
C=C1CCC1(C(=O)[O-])C(=O)NCC1=CC=C(N(CC)CC)[NH+]=C1	REAL300004395717	1	46	0.0	-47.49	368.63	8.72	-38.77
CCN(CC)C1=CC=C(CNC(=O)C2=CC(C(=O)[O-])=CS2)C=[NH+]1	REAL300004395718	1	42	0.0	-72.56	361.66	8.25	-64.31
CCN(CC)C1=CC=C(CNC(=O)[C@@H]2[C@H]3CC[C@H](O3)[C@@H]2C(=O)[O-])C=[NH+]1	REAL300004395719	1	50	0.0	-58.26	389.01	7.51	-50.75
CCN(CC)C1=CC=C(CNC(=O)C2=CC=CC3=C(C(=O)[O-])C=CC=C23)C=[NH+]1	REAL300004395720	1	51	0.0	-75.03	404.45	11.31	-63.72
CCN(CC)C1=CC=C(CNC(=O)[C@@]2(C(C)C)C[C@H]2C(=O)[O-])C=[NH+]1	REAL300004395721	1	51	0.0	-67.74	396.44	9.43	-58.31
CCN(CC)C1=CC=C(CNC(=O)CC2=CC=C(C(=O)[O-])C=C2C)C=[NH+]1	REAL300004395722	1	51	0.0	-81.12	409.81	10.39	-70.73
CCN(CC)C1=CC=C(CNC(=O)CC2=CC(C(=O)[O-])=CS2)C=[NH+]1	REAL300004395723	1	45	0.0	-75.52	384.66	9.07	-66.45
CCN(CC)C1=CC=C(CNC(=O)CC2=CC=C(C(=O)[O-])C(F)=C2)C=[NH+]1	REAL300004395724	1	48	0.0	-82.43	397.66	9.95	-72.48
CCN(CC)C1=CC=C(CNC(=O)[C@H]2[C@@H](C(=O)[O-])C2(C)C)C=[NH+]1	REAL300004395725	1	48	0.0	-58.82	375.13	8.78	-50.04
CCN(CC)C1=CC=C(CNC(=O)C2=C3CCCCC3=C(C(=O)[O-])S2)C=[NH+]1	REAL300004395726	1	52	0.0	-61.02	417.45	10.78	-50.24
CCN(CC)C1=CC=C(CNC(=O)C23CCC(C(=O)[O-])(CC2)CC3)C=[NH+]1	REAL300004395727	1	55	0.0	-70.08	412.01	10.15	-59.93
C[NH+]1CCN(C2=CC(CNC(=O)C3=CC=C(C(=O)[O-])C=C3)=CC=N2)CC1	REAL300004395728	0	48	0.0	-75.37	384.87	7.68	-67.69
C[NH+]1CCN(C2=CC(CNC(=O)C3=CC=CC(OCC(=O)[O-])=C3)=CC=N2)CC1	REAL300004395729	0	52	0.0	-83.03	415.99	7.95	-75.08
C[NH+]1CCN(C2=CC(CNC(=O)C3=CC=CC(C(=O)[O-])=C3)=CC=N2)CC1	REAL300004395730	0	48	0.0	-85.67	384.91	7.67	-78.00
C[NH+]1CCN(C2=CC(CNC(=O)C3=CC=C(C(=O)[O-])S3)=CC=N2)CC1	REAL300004395731	0	45	0.0	-68.16	379.20	6.83	-61.33
C[NH+]1CCN(C2=CC(CNC(=O)C3=CC=CC(C(=O)[O-])=N3)=CC=N2)CC1	REAL300004395732	0	47	0.0	-69.37	382.99	5.94	-63.43
C[NH+]1CCN(C2=CC(CNC(=O)CCC3=CC=C(C(=O)[O-])C=C3)=CC=N2)CC1	REAL300004395733	0	54	0.0	-80.23	430.97	9.16	-71.07
C[NH+]1CCN(C2=CC(CNC(=O)C3=CC=NC(C(=O)[O-])=C3)=CC=N2)CC1	REAL300004395734	0	47	0.0	-87.02	381.00	5.91	-81.11
C[NH+]1CCN(C2=CC(CNC(=O)C=CC3=CC=C(C(=O)[O-])C=C3)=CC=N2)CC1	REAL300004395735	0	52	0.0	-79.41	419.42	8.86	-70.55
C[NH+]1CCN(C2=CC(CNC(=O)C3=CC(C(=O)[O-])=CC([N+](=O)[O-])=C3)=CC=N2)CC1	REAL300004395736	0	50	0.0	-74.27	413.06	8.33	-65.94
C[NH+]1CCN(C2=CC(CNC(=O)C3=CC(C(=O)[O-])=CC([N+](=O)[O-])=C3)=CC=N2)CC1	REAL300004395737	0	50	0.0	-74.27	413.06	8.33	-65.94
C[NH+]1CCN(C2=CC(CNC(=O)C3=CC=C(C(=O)[O-])O3)=CC=N2)CC1	REAL300004395738	0	45	0.0	-67.49	371.31	6.06	-61.43
C[NH+]1CCN(C2=CC(CNC(=O)CCC3=CC=CC=C3C(=O)[O-])=CC=N2)CC1	REAL300004395739	0	54	0.0	-72.13	422.33	8.90	-63.23
C[NH+]1CCN(C2=CC(CNC(=O)CC3=CC=CC(C(=O)[O-])=C3)=CC=N2)CC1	REAL300004395740	0	51	0.0	-84.06	409.58	8.34	-75.72
C[NH+]1CCN(C2=CC(CNC(=O)C3(C(=O)[O-])CC3)=CC=N2)CC1	REAL300004395741	0	45	0.0	-58.20	355.46	6.23	-51.97
C[NH+]1CCN(C2=CC(CNC(=O)C3(C(=O)[O-])CC3)=CC=N2)CC1	REAL300004395742	0	45	0.0	-58.20	355.46	6.23	-51.97
C[NH+]1CCN(C2=CC(CNC(=O)C3CCCC(C(=O)[O-])C3)=CC=N2)CC1	REAL300004395743	0	54	0.0	-86.74	404.50	7.75	-78.99
C[NH+]1CCN(C2=CC(CNC(=O)C3=CC=C(C(=O)[O-])N=C3)=CC=N2)CC1	REAL300004395744	0	47	0.0	-75.59	380.78	5.90	-69.69
C[NH+]1CCN(C2=CC(CNC(=O)C3=CC=C(C(=O)[O-])C=N3)=CC=N2)CC1	REAL300004395745	0	47	0.0	-66.24	382.31	5.93	-60.31
C[NH+]1CCN(C2=CC(CNC(=O)CC(C)(C)CC(=O)[O-])=CC=N2)CC1	REAL300004395746	0	53	0.0	-76.02	394.05	7.10	-68.92
C[NH+]1CCN(C2=CC(CNC(=O)C3=CC=C(C(=O)[O-])C=C3F)=CC=N2)CC1	REAL300004395747	0	48	0.0	-75.08	389.40	7.74	-67.34
C[NH+]1CCN(C2=CC(CNC(=O)C3=CN=C(C(=O)[O-])C=N3)=CC=N2)CC1	REAL300004395748	0	46	0.0	-68.32	377.89	4.08	-64.24
C[NH+]1CCN(C2=CC(CNC(=O)[C@H]3CC[C@H](C(=O)[O-])CC3)=CC=N2)CC1	REAL300004395749	0	54	0.0	-74.91	409.71	7.88	-67.03
C[NH+]1CCN(C2=CC(CNC(=O)C3CCC(C(=O)[O-])CC3)=CC=N2)CC1	REAL300004395750	0	54	0.0	-83.77	403.18	7.73	-76.04
C[NH+]1CCN(C2=CC(CNC(=O)CC3=CC=C(C(=O)[O-])C=C3)=CC=N2)CC1	REAL300004395751	0	51	0.0	-88.03	409.57	8.35	-79.68
C[NH+]1CCN(C2=CC(CNC(=O)CN3C=C(C(=O)[O-])N=N3)=CC=N2)CC1	REAL300004395752	0	47	0.0	-88.25	386.72	4.33	-83.92
CC1=NC(C(=O)NCC2=CC=NC(N3CC[NH+](C)CC3)=C2)=CC=C1C(=O)[O-]	REAL300004395753	0	50	0.0	-67.92	398.54	6.45	-61.47
C[NH+]1CCN(C2=CC(CNC(=O)C3=CC=C(C(=O)[O-])C=C3)=CC=N2)CC1	REAL300004395754	0	48	0.0	-75.37	384.87	7.68	-67.69
C[NH+]1CCN(C2=CC(CNC(=O)[C@H]3CC[C@@H](C(=O)[O-])C3)=CC=N2)CC1	REAL300004395755	0	51	0.0	-81.64	392.20	7.27	-74.37
C[NH+]1CCN(C2=CC(CNC(=O)C3=CC=CC(CC(=O)[O-])=C3)=CC=N2)CC1	REAL300004395756	0	51	0.0	-78.90	407.09	8.43	-70.47
C[NH+]1CCN(C2=CC(CNC(=O)C3=C(CC(=O)[O-])OC=C3)=CC=N2)CC1	REAL300004395757	0	48	0.0	-81.73	387.32	6.58	-75.15
CC1=COC(CC(=O)[O-])=C1C(=O)NCC1=CC=NC(N2CC[NH+](C)CC2)=C1	REAL300004395758	0	51	0.0	-77.82	414.17	7.20	-70.62
C[NH+]1CCN(C2=CC(CNC(=O)C3=CC(C(=O)[O-])=CC=N3)=CC=N2)CC1	REAL300004395759	0	47	0.0	-75.26	382.47	5.95	-69.31
C[NH+]1CCN(C2=CC(CNC(=O)C34CC(C(=O)[O-])(C3)C4)=CC=N2)CC1	REAL300004395760	0	49	0.0	-73.07	388.14	7.25	-65.82
C[NH+]1CCN(C2=CC(CNC(=O)C3(C(=O)[O-])CCC3)=CC=N2)CC1	REAL300004395761	0	48	0.0	-65.36	371.71	6.66	-58.70
C[NH+]1CCN(C2=CC(CNC(=O)C(C)(C)C(=O)[O-])=CC=N2)CC1	REAL300004395762	0	47	0.0	-80.50	364.66	6.93	-73.57
C[NH+]1CCN(C2=CC(CNC(=O)CC3CCC(C(=O)[O-])CC3)=CC=N2)CC1	REAL300004395763	0	57	0.0	-83.43	429.71	8.60	-74.83
C[NH+]1CCN(C2=CC(CNC(=O)C34CCC(C(=O)[O-])(CC3)C4)=CC=N2)CC1	REAL300004395764	0	55	0.0	-82.46	418.84	8.05	-74.41
C[NH+]1CCN(C2=CC(CNC(=O)C34CCC(C(=O)[O-])(CC3)CC4)=CC=N2)CC1	REAL300004395765	0	58	0.0	-76.14	428.47	8.57	-67.57
C[NH+]1CCN(C2=CC(CNC(=O)CC(C)(C)CC(=O)[O-])=CC=N2)CC1	REAL300004395766	0	53	0.0	-76.02	394.05	7.10	-68.92
C[NH+]1CCN(C2=CC(CNC(=O)CCCC(=O)[O-])=CC=N2)CC1	REAL300004395767	0	47	0.0	-79.54	371.71	6.28	-73.26
CC(CC(=O)[O-])CC(=O)NCC1=CC=NC(N2CC[NH+](C)CC2)=C1	REAL300004395768	0	50	0.0	-78.10	384.32	6.72	-71.38
C[NH+]1CCN(C2=CC(CNC(=O)C3=CC=NC4=C(C(=O)[O-])C=NN43)=CC=N2)CC1	REAL300004395769	0	50	0.0	-79.84	406.74	6.97	-72.87
C[NH+]1CCN(C2=CC(CNC(=O)C3=NOC(C(=O)[O-])=C3)=CC=N2)CC1	REAL300004395770	0	44	0.0	-66.28	365.74	5.24	-61.04
C[NH+]1CCN(C2=CC(CNC(=O)C3(C(=O)[O-])CCCC3)=CC=N2)CC1	REAL300004395771	0	51	0.0	-68.54	389.07	7.34	-61.20
CC1=C(C(=O)NCC2=CC=NC(N3CC[NH+](C)CC3)=C2)C=C(C(=O)[O-])O1	REAL300004395772	0	48	0.0	-71.03	388.04	6.82	-64.21
CC1=C(C(=O)[O-])OC(C(=O)NCC2=CC=NC(N3CC[NH+](C)CC3)=C2)=C1	REAL300004395773	0	48	0.0	-64.46	389.26	6.64	-57.82
C[NH+]1CCN(C2=CC(CNC(=O)CN3C=C(C(=O)[O-])C=N3)=CC=N2)CC1	REAL300004395774	0	48	0.0	-84.84	391.62	5.82	-79.02
C[NH+]1CCN(C2=CC(CNC(=O)C3=CC=C(C=CC(=O)[O-])O3)=CC=N2)CC1	REAL300004395775	0	49	0.0	-70.49	404.43	7.25	-63.24
C[NH+]1CCN(C2=CC(CNC(=O)C3(C(=O)[O-])CC4(CCC4)C3)=CC=N2)CC1	REAL300004395776	0	55	0.0	-66.47	420.61	8.38	-58.09
C[NH+]1CCN(C2=CC(CNC(=O)C3=CC=C(OCC(=O)[O-])C=C3)=CC=N2)CC1	REAL300004395777	0	52	0.0	-75.19	415.91	7.95	-67.24
C[NH+]1CCN(C2=CC(CNC(=O)CCSCC(=O)[O-])=CC=N2)CC1	REAL300004395778	0	48	0.0	-73.93	394.74	6.86	-67.07
C[NH+]1CCN(C2=CC(CNC(=O)C3=CC=C(C(=O)[O-])C=N3)=CC=N2)CC1	REAL300004395779	0	47	0.0	-66.24	382.31	5.93	-60.31
C[NH+]1CCN(C2=CC(CNC(=O)COCC(=O)[O-])=CC=N2)CC1	REAL300004395780	0	45	0.0	-81.79	363.84	5.53	-76.26
CN1N=C(C(=O)[O-])C=C1C(=O)NCC1=CC=NC(N2CC[NH+](C)CC2)=C1	REAL300004395781	0	48	0.0	-72.05	387.35	5.33	-66.72
C[C@@H]1C[C@H](C(=O)NCC2=CC=NC(N3CC[NH+](C)CC3)=C2)O[C@H]1C(=O)[O-]	REAL300004395782	0	52	0.0	-83.36	407.21	7.19	-76.17
C[NH+]1CCN(C2=CC(CNC(=O)C(C)(C)CCC(=O)[O-])=CC=N2)CC1	REAL300004395783	0	53	0.0	-81.13	402.87	7.22	-73.91
C[NH+]1CCN(C2=CC(CNC(=O)C3=CC=C(CC(=O)[O-])C=C3)=CC=N2)CC1	REAL300004395784	0	51	0.0	-74.32	407.08	8.45	-65.87
C[NH+]1CCN(C2=CC(CNC(=O)C3=CC=C(C=CC(=O)[O-])C=C3)=CC=N2)CC1	REAL300004395785	0	52	0.0	-76.82	416.98	8.95	-67.87
C[NH+]1CCN(C2=CC(CNC(=O)C=CC3=CC(C(=O)[O-])=CO3)=CC=N2)CC1	REAL300004395786	0	49	0.0	-76.63	403.97	7.10	-69.53
C[NH+]1CCN(C2=CC(CNC(=O)C3=CC=CC=C3CCC(=O)[O-])=CC=N2)CC1	REAL300004395787	0	54	0.0	-83.53	419.89	9.20	-74.33
C[NH+]1CCN(C2=CC(CNC(=O)COCC3=C(C(=O)[O-])N=CO3)=CC=N2)CC1	REAL300004395788	0	51	0.0	-85.25	417.67	3.41	-81.84
C[NH+]1CCN(C2=CC(CNC(=O)C=CC3=CC=C(C(=O)[O-])O3)=CC=N2)CC1	REAL300004395789	0	49	0.0	-71.90	405.51	7.47	-64.43
C[NH+]1CCN(C2=CC(CNC(=O)[C@H]3CC[C@@H](C(=O)[O-])C3)=CC=N2)CC1	REAL300004395790	0	51	0.0	-81.64	392.20	7.27	-74.37
CC1=CC=C(C(=O)NCC2=CC=NC(N3CC[NH+](C)CC3)=C2)C=C1C(=O)[O-]	REAL300004395791	0	51	0.0	-85.25	400.90	8.21	-77.04
C[NH+]1CCN(C2=CC(CNC(=O)C3=CN=CC(C(=O)[O-])=C3)=CC=N2)CC1	REAL300004395792	0	47	0.0	-76.97	380.07	5.88	-71.09
CC1=NC=C(C(=O)[O-])C=C1C(=O)NCC1=CC=NC(N2CC[NH+](C)CC2)=C1	REAL300004395793	0	50	0.0	-62.19	396.38	6.54	-55.65
C[NH+]1CCN(C2=CC(CNC(=O)CN3C=CC(C(=O)[O-])=N3)=CC=N2)CC1	REAL300004395794	0	48	0.0	-94.31	390.98	5.84	-88.47
C[NH+]1CCN(C2=CC(CNC(=O)CCCN3C=CC(C(=O)[O-])=N3)=CC=N2)CC1	REAL300004395795	0	54	0.0	-98.53	434.59	7.21	-91.32
C[NH+]1CCN(C2=CC(CNC(=O)[C@H]3CC[C@H]3C(=O)[O-])=CC=N2)CC1	REAL300004395796	0	48	0.0	-74.15	373.09	6.52	-67.63
C[NH+]1CCN(C2=CC(CNC(=O)[C@H]3CC[C@@H](CCC(=O)[O-])O3)=CC=N2)CC1	REAL300004395797	0	55	0.0	-84.14	428.45	7.59	-76.55
C[NH+]1CCN(C2=CC(CNC(=O)CC[C@@H]3C[C@H](C(=O)[O-])CO3)=CC=N2)CC1	REAL300004395798	0	55	0.0	-76.55	427.68	6.48	-70.07
C[NH+]1CCN(C2=CC(CNC(=O)[C@H]3CC[C@H]3C(=O)[O-])=CC=N2)CC1	REAL300004395799	0	48	0.0	-74.15	373.09	6.52	-67.63
C[NH+]1CCN(C2=CC(CNC(=O)[C@H]3C[C@H]3C(=O)[O-])=CC=N2)CC1	REAL300004395800	0	45	0.0	-84.91	358.85	6.15	-78.76
CC1=C(C(=O)NCC2=CC=NC(N3CC[NH+](C)CC3)=C2)OC(C(=O)[O-])=C1	REAL300004395801	0	48	0.0	-67.88	389.11	6.74	-61.14
C[NH+]1CCN(C2=CC(CNC(=O)[C@@H]3C4C=CC(CC4)[C@@H]3C(=O)[O-])=CC=N2)CC1	REAL300004395802	0	56	0.0	-70.41	416.24	8.85	-61.56
CCC(C(=O)[O-])C(=O)NCC1=CC=NC(N2CC[NH+](C)CC2)=C1	REAL300004395803	0	47	0.0	-64.81	363.67	6.34	-58.47
CC(C)C(C(=O)[O-])C(=O)NCC1=CC=NC(N2CC[NH+](C)CC2)=C1	REAL300004395804	0	50	0.0	-72.27	380.27	6.42	-65.85
C[NH+]1CCN(C2=CC(CNC(=O)[C@H]3CCCC[C@H]3C(=O)[O-])=CC=N2)CC1	REAL300004395805	0	54	0.0	-82.74	398.27	8.43	-74.31
CN1CCN(C2=CC(CNC(=O)C[N@@H+]3CCCC(C(=O)[O-])C3)=CC=N2)CC1	REAL300004395806	1	56	0.0	-49.96	417.53	5.50	-44.46
CN1CCN(C2=CC(CNC(=O)C[N@H+]3CCCC(C(=O)[O-])C3)=CC=N2)CC1	REAL300004395806	1	56	0.0	-51.52	423.77	5.52	-46.00
C[NH+]1CCN(C2=CC(CNC(=O)[C@@H]3C[C@H]3C(=O)[O-])=CC=N2)CC1	REAL300004395807	0	45	0.0	-72.97	361.28	6.20	-66.77
C[NH+]1CCN(C2=CC(CNC(=O)C3(C(=O)[O-])CC3C3=CC=CC=C3)=CC=N2)CC1	REAL300004395808	0	55	0.0	-57.50	424.84	9.49	-48.01
C[NH+]1CCN(C2=CC(CNC(=O)C3CC4(CC4C(=O)[O-])C3)=CC=N2)CC1	REAL300004395809	0	52	0.0	-86.51	402.82	8.83	-77.68
C[NH+]1CCN(C2=CC(CNC(=O)[C@H]3C[C@@H](C(=O)[O-])C3)=CC=N2)CC1	REAL300004395810	0	48	0.0	-80.19	377.04	6.67	-73.52
CC(C)[C@@]1(C(=O)[O-])C[C@@H]1C(=O)NCC1=CC=NC(N2CC[NH+](C)CC2)=C1	REAL300004395811	0	54	0.0	-84.58	418.16	8.72	-75.86
CC1=CC=C(C(=O)[O-])C=C1C(=O)NCC1=CC=NC(N2CC[NH+](C)CC2)=C1	REAL300004395812	0	51	0.0	-64.52	400.93	8.34	-56.18
C[NH+]1CCN(C2=CC(CNC(=O)C3CC(C)(C(=O)[O-])C3)=CC=N2)CC1	REAL300004395813	0	51	0.0	-69.60	394.06	7.08	-62.52
C[NH+]1CCN(C2=CC(CNC(=O)C3=C(C(=O)[O-])SC=C3)=CC=N2)CC1	REAL300004395814	0	45	0.0	-84.82	372.65	7.61	-77.21
C[NH+]1CCN(C2=CC(CNC(=O)C3=CC(C(=O)[O-])=NN3)=CC=N2)CC1	REAL300004395815	0	45	0.0	-78.73	368.77	4.08	-74.65
CC1=C(C(=O)[O-])C=NC=C1C(=O)NCC1=CC=NC(N2CC[NH+](C)CC2)=C1	REAL300004395816	0	50	0.0	-74.93	390.57	6.44	-68.49
CCCC(C(=O)[O-])C(=O)NCC1=CC=NC(N2CC[NH+](C)CC2)=C1	REAL300004395817	0	50	0.0	-67.26	391.20	6.89	-60.37
CC1=CC(C(=O)[O-])=CC=C1C(=O)NCC1=CC=NC(N2CC[NH+](C)CC2)=C1	REAL300004395818	0	51	0.0	-75.34	400.90	8.35	-66.99
C[NH+]1CCN(C2=CC(CNC(=O)C3=CC=C(C(=O)[O-])C=C3Cl)=CC=N2)CC1	REAL300004395819	0	48	0.0	-73.89	397.35	8.17	-65.72
C[NH+]1CCN(C2=CC(CNC(=O)C3CC4(CC(C(=O)[O-])C4)C3)=CC=N2)CC1	REAL300004395820	0	55	0.0	-78.56	425.87	8.53	-70.03
COC1=CC(C(=O)[O-])=NC(C(=O)NCC2=CC=NC(N3CC[NH+](C)CC3)=C2)=C1	REAL300004395821	0	51	0.0	-62.72	412.76	5.26	-57.46
CN1C(C(=O)[O-])=CC=C1C(=O)NCC1=CC=NC(N2CC[NH+](C)CC2)=C1	REAL300004395822	0	49	0.0	-75.07	387.52	6.88	-68.19
C[NH+]1CCN(C2=CC(CNC(=O)C3(C(=O)[O-])CC=CC3)=CC=N2)CC1	REAL300004395823	0	49	0.0	-64.77	381.35	7.20	-57.57
C[NH+]1CCN(C2=CC(CNC(=O)C3=CC=C(CCC(=O)[O-])C=C3)=CC=N2)CC1	REAL300004395824	0	54	0.0	-75.09	428.48	9.25	-65.84
CC1=NNC(C(=O)NCC2=CC=NC(N3CC[NH+](C)CC3)=C2)=C1C(=O)[O-]	REAL300004395825	0	48	0.0	-80.46	380.44	5.48	-74.98
C[NH+]1CCN(C2=CC(CNC(=O)CC3(CC(=O)[O-])CC3)=CC=N2)CC1	REAL300004395826	0	51	0.0	-69.82	396.46	7.41	-62.41
C[NH+]1CCN(C2=CC(CNC(=O)C3CC4(C3)C(C(=O)[O-])C4(F)F)=CC=N2)CC1	REAL300004395827	0	52	0.0	-76.43	418.98	8.16	-68.27
C[NH+]1CCN(C2=CC(CNC(=O)C3=CSC(C(=O)[O-])=N3)=CC=N2)CC1	REAL300004395828	0	44	0.0	-66.17	374.54	4.81	-61.36
COC(C(=O)[O-])C(=O)NCC1=CC=NC(N2CC[NH+](C)CC2)=C1	REAL300004395829	0	45	0.0	-62.53	360.28	5.41	-57.12
C[NH+]1CCN(C2=CC(CNC(=O)[C@@]3(C)C[C@H]3C(=O)[O-])=CC=N2)CC1	REAL300004395830	0	48	0.0	-86.63	373.47	7.70	-78.93
CC1=C(C(=O)NCC2=CC=NC(N3CC[NH+](C)CC3)=C2)C=C(C(=O)[O-])S1	REAL300004395831	0	48	0.0	-65.65	395.33	7.52	-58.13
CC1=C(C(=O)[O-])C=CC(F)=C1C(=O)NCC1=CC=NC(N2CC[NH+](C)CC2)=C1	REAL300004395832	0	51	0.0	-69.86	408.84	7.95	-61.91
C[NH+]1CCN(C2=CC(CNC(=O)CCC3=CC=CN=C3C(=O)[O-])=CC=N2)CC1	REAL300004395833	0	53	0.0	-75.66	418.04	7.14	-68.52
C[NH+]1CCN(C2=CC(CNC(=O)C34CC(C(=O)[O-])(C3)CO4)=CC=N2)CC1	REAL300004395834	0	50	0.0	-70.48	395.45	5.17	-65.31
CC(C(=O)[O-])C(=O)NCC1=CC=NC(N2CC[NH+](C)CC2)=C1	REAL300004395835	0	44	0.0	-78.76	345.92	6.32	-72.44
C[NH+]1CCN(C2=CC(CNC(=O)/C=C/C3=CC=C(C(=O)[O-])C=C3)=CC=N2)CC1	REAL300004395836	0	52	0.0	-79.39	419.42	8.86	-70.53
CC1CC1(C(=O)[O-])C(=O)NCC1=CC=NC(N2CC[NH+](C)CC2)=C1	REAL300004395837	0	48	0.0	-58.13	371.38	6.94	-51.19
C[NH+]1CCN(C2=CC(CNC(=O)C3(C(=O)[O-])CC4(CCC4)C3)=CC=N2)CC1	REAL300004395838	0	55	0.0	-66.47	420.61	8.38	-58.09
CN1N=CC(C(=O)[O-])=C1C(=O)NCC1=CC=NC(N2CC[NH+](C)CC2)=C1	REAL300004395839	0	48	0.0	-73.95	390.88	5.09	-68.86
C[NH+]1CCN(C2=CC(CNC(=O)C3=CC4=C(N3)C(C(=O)[O-])=CS4)=CC=N2)CC1	REAL300004395840	0	49	0.0	-69.92	410.08	6.68	-63.24
C[NH+]1CCN(C2=CC(CNC(=O)C3=CC4=C(C=C(C(=O)[O-])S4)N3)=CC=N2)CC1	REAL300004395841	0	49	0.0	-76.12	410.23	6.81	-69.31
C[NH+]1CCN(C2=CC(CNC(=O)C3=CC4=C(N3)C(C(=O)[O-])=CO4)=CC=N2)CC1	REAL300004395842	0	49	0.0	-70.65	401.40	5.82	-64.83
CC1=C(C(=O)[O-])C=CC=C1C(=O)NCC1=CC=NC(N2CC[NH+](C)CC2)=C1	REAL300004395843	0	51	0.0	-82.68	395.06	8.22	-74.46
C[NH+]1CCN(C2=CC(CNC(=O)C=CC3=CC=C(C(=O)[O-])N=C3)=CC=N2)CC1	REAL300004395844	0	51	0.0	-80.59	415.20	7.08	-73.51
C=C1CCC1(C(=O)[O-])C(=O)NCC1=CC=NC(N2CC[NH+](C)CC2)=C1	REAL300004395845	0	49	0.0	-67.54	383.87	7.21	-60.33
C[NH+]1CCN(C2=CC(CNC(=O)C3=CC(C(=O)[O-])=CS3)=CC=N2)CC1	REAL300004395846	0	45	0.0	-80.39	378.12	6.67	-73.72
C[NH+]1CCN(C2=CC(CNC(=O)[C@@H]3[C@H]4CC[C@H](O4)[C@@H]3C(=O)[O-])=CC=N2)CC1	REAL300004395847	0	53	0.0	-83.78	405.14	6.04	-77.74
CC(C)[C@]1(C(=O)NCC2=CC=NC(N3CC[NH+](C)CC3)=C2)C[C@H]1C(=O)[O-]	REAL300004395848	0	54	0.0	-84.88	413.22	8.61	-76.27
CC1=CC(C(=O)[O-])=CC=C1CC(=O)NCC1=CC=NC(N2CC[NH+](C)CC2)=C1	REAL300004395849	0	54	0.0	-87.65	426.29	8.82	-78.83
C[NH+]1CCN(C2=CC(CNC(=O)CC3=CC(C(=O)[O-])=CS3)=CC=N2)CC1	REAL300004395850	0	48	0.0	-85.56	401.12	7.49	-78.07
C[NH+]1CCN(C2=CC(CNC(=O)CC3=CC=C(C(=O)[O-])C(F)=C3)=CC=N2)CC1	REAL300004395851	0	51	0.0	-90.45	414.12	8.38	-82.07
C[NH+]1CCN(C2=CC(CNC(=O)[C@H]3[C@@H](C(=O)[O-])C3(C)C)=CC=N2)CC1	REAL300004395852	0	51	0.0	-73.21	391.58	7.21	-66.00
C[NH+]1CCN(C2=CC(CNC(=O)C34CCC(C(=O)[O-])(CC3)CC4)=CC=N2)CC1	REAL300004395853	0	58	0.0	-76.14	428.47	8.57	-67.57
O=C([O-])C1=CC=C(C(=O)NCC2=CC=C(N3CCCCCC3)[NH+]=C2)C=C1	REAL300004395854	1	49	0.0	-69.26	377.84	8.50	-60.76
O=C([O-])COC1=CC=CC(C(=O)NCC2=CC=C(N3CCCCCC3)[NH+]=C2)=C1	REAL300004395855	1	53	0.0	-75.84	408.92	8.76	-67.08
O=C([O-])C1=CC=CC(C(=O)NCC2=CC=C(N3CCCCCC3)[NH+]=C2)=C1	REAL300004395856	1	49	0.0	-78.65	377.84	8.49	-70.16
O=C([O-])C1=CC=C(C(=O)NCC2=CC=C(N3CCCCCC3)[NH+]=C2)S1	REAL300004395857	1	46	0.0	-61.59	372.14	7.65	-53.94
O=C([O-])C1=CC=CC(C(=O)NCC2=CC=C(N3CCCCCC3)[NH+]=C2)=N1	REAL300004395858	1	48	0.0	-54.29	375.96	6.76	-47.53
O=C([O-])C1=CC=C(CCC(=O)NCC2=CC=C(N3CCCCCC3)[NH+]=C2)C=C1	REAL300004395859	1	55	0.0	-73.62	423.91	9.98	-63.64
O=C([O-])C1=CC(C(=O)NCC2=CC=C(N3CCCCCC3)[NH+]=C2)=CC=N1	REAL300004395860	1	48	0.0	-81.09	373.93	6.73	-74.36
O=C(C=CC1=CC=C(C(=O)[O-])C=C1)NCC1=CC=C(N2CCCCCC2)[NH+]=C1	REAL300004395861	1	53	0.0	-73.34	412.36	9.68	-63.66
O=C([O-])C1=CC(C(=O)NCC2=CC=C(N3CCCCCC3)[NH+]=C2)=CC([N+](=O)[O-])=C1	REAL300004395862	1	51	0.0	-69.97	406.00	9.15	-60.82
O=C([O-])C1=CC(C(=O)NCC2=CC=C(N3CCCCCC3)[NH+]=C2)=CC([N+](=O)[O-])=C1	REAL300004395863	1	51	0.0	-69.97	406.00	9.15	-60.82
O=C([O-])C1=CC=C(C(=O)NCC2=CC=C(N3CCCCCC3)[NH+]=C2)O1	REAL300004395864	1	46	0.0	-56.31	364.28	6.88	-49.43
O=C([O-])C1=CC=CC=C1CCC(=O)NCC1=CC=C(N2CCCCCC2)[NH+]=C1	REAL300004395865	1	55	0.0	-64.87	415.25	9.72	-55.15
O=C([O-])C1=CC(CC(=O)NCC2=CC=C(N3CCCCCC3)[NH+]=C2)=CC=C1	REAL300004395866	1	52	0.0	-78.29	402.52	9.16	-69.13
O=C([O-])C1(C(=O)NCC2=CC=C(N3CCCCCC3)[NH+]=C2)CC1	REAL300004395867	1	46	0.0	-45.31	350.45	7.05	-38.26
O=C([O-])C1(C(=O)NCC2=CC=C(N3CCCCCC3)[NH+]=C2)CC1	REAL300004395868	1	46	0.0	-45.31	350.45	7.05	-38.26
O=C([O-])C1CCCC(C(=O)NCC2=CC=C(N3CCCCCC3)[NH+]=C2)C1	REAL300004395869	1	55	0.0	-77.79	397.43	8.57	-69.22
O=C([O-])C1=CC=C(C(=O)NCC2=CC=C(N3CCCCCC3)[NH+]=C2)C=N1	REAL300004395870	1	48	0.0	-69.07	373.72	6.72	-62.35
O=C([O-])C1=CC=C(C(=O)NCC2=CC=C(N3CCCCCC3)[NH+]=C2)N=C1	REAL300004395871	1	48	0.0	-59.03	375.25	6.75	-52.28
CC(C)(CC(=O)[O-])CC(=O)NCC1=CC=C(N2CCCCCC2)[NH+]=C1	REAL300004395872	1	54	0.0	-67.56	387.00	7.92	-59.64
O=C([O-])C1=CC=C(C(=O)NCC2=CC=C(N3CCCCCC3)[NH+]=C2)C(F)=C1	REAL300004395873	1	49	0.0	-69.74	382.35	8.56	-61.18
O=C([O-])C1=CN=C(C(=O)NCC2=CC=C(N3CCCCCC3)[NH+]=C2)C=N1	REAL300004395874	1	47	0.0	-61.67	370.81	4.90	-56.77
O=C([O-])[C@H]1CC[C@H](C(=O)NCC2=CC=C(N3CCCCCC3)[NH+]=C2)CC1	REAL300004395875	1	55	0.0	-67.86	402.65	8.70	-59.16
O=C([O-])C1CCC(C(=O)NCC2=CC=C(N3CCCCCC3)[NH+]=C2)CC1	REAL300004395876	1	55	0.0	-68.77	403.97	8.73	-60.04
O=C([O-])C1=CC=C(CC(=O)NCC2=CC=C(N3CCCCCC3)[NH+]=C2)C=C1	REAL300004395877	1	52	0.0	-80.45	402.51	9.17	-71.28
O=C([O-])C1=CN(CC(=O)NCC2=CC=C(N3CCCCCC3)[NH+]=C2)N=N1	REAL300004395878	1	48	0.0	-81.50	379.66	5.15	-76.35
CC1=NC(C(=O)NCC2=CC=C(N3CCCCCC3)[NH+]=C2)=CC=C1C(=O)[O-]	REAL300004395879	1	51	0.0	-59.10	391.52	7.27	-51.83
O=C([O-])C1=CC=C(C(=O)NCC2=CC=C(N3CCCCCC3)[NH+]=C2)C=C1	REAL300004395880	1	49	0.0	-69.26	377.84	8.50	-60.76
O=C([O-])[C@@H]1CC[C@H](C(=O)NCC2=CC=C(N3CCCCCC3)[NH+]=C2)C1	REAL300004395881	1	52	0.0	-74.71	386.28	8.05	-66.66
O=C([O-])CC1=CC=CC(C(=O)NCC2=CC=C(N3CCCCCC3)[NH+]=C2)=C1	REAL300004395882	1	52	0.0	-72.24	400.03	9.25	-62.99
O=C([O-])CC1=C(C(=O)NCC2=CC=C(N3CCCCCC3)[NH+]=C2)C=CO1	REAL300004395883	1	49	0.0	-70.35	380.29	7.40	-62.95
CC1=COC(CC(=O)[O-])=C1C(=O)NCC1=CC=C(N2CCCCCC2)[NH+]=C1	REAL300004395884	1	52	0.0	-67.37	407.14	8.02	-59.35
O=C([O-])C1=CC=NC(C(=O)NCC2=CC=C(N3CCCCCC3)[NH+]=C2)=C1	REAL300004395885	1	48	0.0	-66.37	375.44	6.77	-59.60
O=C([O-])C12CC(C(=O)NCC3=CC=C(N4CCCCCC4)[NH+]=C3)(C1)C2	REAL300004395886	1	50	0.0	-66.76	381.27	8.06	-58.70
O=C([O-])C1(C(=O)NCC2=CC=C(N3CCCCCC3)[NH+]=C2)CCC1	REAL300004395887	1	49	0.0	-46.40	364.67	7.48	-38.92
CC(C)(C(=O)[O-])C(=O)NCC1=CC=C(N2CCCCCC2)[NH+]=C1	REAL300004395888	1	48	0.0	-70.37	357.73	7.70	-62.67
O=C([O-])C1CCC(CC(=O)NCC2=CC=C(N3CCCCCC3)[NH+]=C2)CC1	REAL300004395889	1	58	0.0	-74.65	422.64	9.42	-65.23
O=C([O-])C12CCC(C(=O)NCC3=CC=C(N4CCCCCC4)[NH+]=C3)(CC1)C2	REAL300004395890	1	56	0.0	-76.91	411.72	8.88	-68.03
O=C([O-])C12CCC(C(=O)NCC3=CC=C(N4CCCCCC4)[NH+]=C3)(CC1)CC2	REAL300004395891	1	59	0.0	-71.27	421.39	9.39	-61.88
CC(C)(CC(=O)[O-])CC(=O)NCC1=CC=C(N2CCCCCC2)[NH+]=C1	REAL300004395892	1	54	0.0	-67.56	387.00	7.92	-59.64
O=C([O-])CCCC(=O)NCC1=CC=C(N2CCCCCC2)[NH+]=C1	REAL300004395893	1	48	0.0	-70.29	364.65	7.10	-63.19
CC(CC(=O)[O-])CC(=O)NCC1=CC=C(N2CCCCCC2)[NH+]=C1	REAL300004395894	1	51	0.0	-69.28	377.26	7.54	-61.74
O=C([O-])C1=C2N=CC=C(C(=O)NCC3=CC=C(N4CCCCCC4)[NH+]=C3)N2N=C1	REAL300004395895	1	51	0.0	-69.22	399.70	7.79	-61.43
O=C([O-])C1=CC(C(=O)NCC2=CC=C(N3CCCCCC3)[NH+]=C2)=NO1	REAL300004395896	1	45	0.0	-57.19	358.70	6.06	-51.13
O=C([O-])C1(C(=O)NCC2=CC=C(N3CCCCCC3)[NH+]=C2)CCCC1	REAL300004395897	1	52	0.0	-51.96	381.99	8.16	-43.80
CC1=C(C(=O)NCC2=CC=C(N3CCCCCC3)[NH+]=C2)C=C(C(=O)[O-])O1	REAL300004395898	1	49	0.0	-60.64	380.96	7.65	-52.99
CC1=C(C(=O)[O-])OC(C(=O)NCC2=CC=C(N3CCCCCC3)[NH+]=C2)=C1	REAL300004395899	1	49	0.0	-56.57	382.19	7.46	-49.11
O=C([O-])C1=CN(CC(=O)NCC2=CC=C(N3CCCCCC3)[NH+]=C2)N=C1	REAL300004395900	1	49	0.0	-77.52	384.58	6.64	-70.88
O=C([O-])C=CC1=CC=C(C(=O)NCC2=CC=C(N3CCCCCC3)[NH+]=C2)O1	REAL300004395901	1	50	0.0	-60.34	397.39	8.07	-52.27
O=C([O-])C1(C(=O)NCC2=CC=C(N3CCCCCC3)[NH+]=C2)CC2(CCC2)C1	REAL300004395902	1	56	0.0	-48.20	413.53	9.20	-39.00
O=C([O-])COC1=CC=C(C(=O)NCC2=CC=C(N3CCCCCC3)[NH+]=C2)C=C1	REAL300004395903	1	53	0.0	-69.15	408.85	8.77	-60.38
O=C([O-])CSCCC(=O)NCC1=CC=C(N2CCCCCC2)[NH+]=C1	REAL300004395904	1	49	0.0	-66.24	387.68	7.68	-58.56
O=C([O-])C1=CC=C(C(=O)NCC2=CC=C(N3CCCCCC3)[NH+]=C2)N=C1	REAL300004395905	1	48	0.0	-59.03	375.25	6.75	-52.28
O=C([O-])COCC(=O)NCC1=CC=C(N2CCCCCC2)[NH+]=C1	REAL300004395906	1	46	0.0	-72.30	356.78	6.35	-65.95
CN1N=C(C(=O)[O-])C=C1C(=O)NCC1=CC=C(N2CCCCCC2)[NH+]=C1	REAL300004395907	1	49	0.0	-66.52	380.44	6.16	-60.36
C[C@@H]1C[C@H](C(=O)NCC2=CC=C(N3CCCCCC3)[NH+]=C2)O[C@H]1C(=O)[O-]	REAL300004395908	1	53	0.0	-74.29	400.07	8.01	-66.28
CC(C)(CCC(=O)[O-])C(=O)NCC1=CC=C(N2CCCCCC2)[NH+]=C1	REAL300004395909	1	54	0.0	-72.50	395.81	8.04	-64.46
O=C([O-])CC1=CC=C(C(=O)NCC2=CC=C(N3CCCCCC3)[NH+]=C2)C=C1	REAL300004395910	1	52	0.0	-66.28	400.02	9.27	-57.01
O=C([O-])C=CC1=CC=C(C(=O)NCC2=CC=C(N3CCCCCC3)[NH+]=C2)C=C1	REAL300004395911	1	53	0.0	-70.87	409.92	9.77	-61.10
O=C(C=CC1=CC(C(=O)[O-])=CO1)NCC1=CC=C(N2CCCCCC2)[NH+]=C1	REAL300004395912	1	50	0.0	-69.64	396.92	7.92	-61.72
O=C([O-])CCC1=CC=CC=C1C(=O)NCC1=CC=C(N2CCCCCC2)[NH+]=C1	REAL300004395913	1	55	0.0	-73.11	412.52	10.01	-63.10
O=C([O-])C1=C(COCC(=O)NCC2=CC=C(N3CCCCCC3)[NH+]=C2)OC=N1	REAL300004395914	1	52	0.0	-78.23	410.61	4.23	-74.00
O=C(C=CC1=CC=C(C(=O)[O-])O1)NCC1=CC=C(N2CCCCCC2)[NH+]=C1	REAL300004395915	1	50	0.0	-64.92	398.45	8.30	-56.62
O=C([O-])[C@@H]1CC[C@H](C(=O)NCC2=CC=C(N3CCCCCC3)[NH+]=C2)C1	REAL300004395916	1	52	0.0	-74.71	386.28	8.05	-66.66
CC1=CC=C(C(=O)NCC2=CC=C(N3CCCCCC3)[NH+]=C2)C=C1C(=O)[O-]	REAL300004395917	1	52	0.0	-78.05	393.20	9.02	-69.03
O=C([O-])C1=CN=CC(C(=O)NCC2=CC=C(N3CCCCCC3)[NH+]=C2)=C1	REAL300004395918	1	48	0.0	-70.85	373.01	6.70	-64.15
CC1=NC=C(C(=O)[O-])C=C1C(=O)NCC1=CC=C(N2CCCCCC2)[NH+]=C1	REAL300004395919	1	51	0.0	-55.41	389.21	7.36	-48.05
O=C([O-])C1=NN(CC(=O)NCC2=CC=C(N3CCCCCC3)[NH+]=C2)C=C1	REAL300004395920	1	49	0.0	-87.13	383.92	6.66	-80.47
O=C([O-])C1=NN(CCCC(=O)NCC2=CC=C(N3CCCCCC3)[NH+]=C2)C=C1	REAL300004395921	1	55	0.0	-87.50	427.53	8.03	-79.47
O=C([O-])[C@@H]1CC[C@@H]1C(=O)NCC1=CC=C(N2CCCCCC2)[NH+]=C1	REAL300004395922	1	49	0.0	-58.29	364.99	7.36	-50.93
O=C([O-])CC[C@@H]1CC[C@H](C(=O)NCC2=CC=C(N3CCCCCC3)[NH+]=C2)O1	REAL300004395923	1	56	0.0	-76.78	421.59	8.41	-68.37
O=C(CC[C@@H]1C[C@H](C(=O)[O-])CO1)NCC1=CC=C(N2CCCCCC2)[NH+]=C1	REAL300004395924	1	56	0.0	-69.61	420.64	7.29	-62.32
O=C([O-])[C@@H]1CC[C@@H]1C(=O)NCC1=CC=C(N2CCCCCC2)[NH+]=C1	REAL300004395925	1	49	0.0	-58.29	364.99	7.36	-50.93
O=C([O-])[C@@H]1C[C@@H]1C(=O)NCC1=CC=C(N2CCCCCC2)[NH+]=C1	REAL300004395926	1	46	0.0	-67.58	351.70	6.97	-60.61
CC1=C(C(=O)NCC2=CC=C(N3CCCCCC3)[NH+]=C2)OC(C(=O)[O-])=C1	REAL300004395927	1	49	0.0	-56.57	382.08	7.56	-49.01
O=C([O-])[C@H]1C2C=CC(CC2)[C@H]1C(=O)NCC1=CC=C(N2CCCCCC2)[NH+]=C1	REAL300004395928	1	57	0.0	-43.68	407.72	9.79	-33.89
CCC(C(=O)[O-])C(=O)NCC1=CC=C(N2CCCCCC2)[NH+]=C1	REAL300004395929	1	48	0.0	-51.49	362.63	6.93	-44.56
CC(C)C(C(=O)[O-])C(=O)NCC1=CC=C(N2CCCCCC2)[NH+]=C1	REAL300004395930	1	51	0.0	-49.03	378.71	7.50	-41.53
O=C([O-])[C@@H]1CCCC[C@@H]1C(=O)NCC1=CC=C(N2CCCCCC2)[NH+]=C1	REAL300004395931	1	55	0.0	-67.44	391.21	9.25	-58.19
O=C([O-])C1CCC[N@H+](CC(=O)NCC2=CC=C(N3CCCCCC3)N=C2)C1	REAL300004395932	0	57	0.0	-50.11	418.66	8.49	-41.62
O=C([O-])C1CCC[N@@H+](CC(=O)NCC2=CC=C(N3CCCCCC3)N=C2)C1	REAL300004395932	1	57	0.0	-48.32	412.45	8.49	-39.83
O=C([O-])[C@@H]1C[C@H]1C(=O)NCC1=CC=C(N2CCCCCC2)[NH+]=C1	REAL300004395933	1	46	0.0	-64.06	354.21	7.02	-57.04
O=C([O-])C1(C(=O)NCC2=CC=C(N3CCCCCC3)[NH+]=C2)CC1C1=CC=CC=C1	REAL300004395934	1	56	0.0	-44.68	417.78	10.31	-34.37
O=C([O-])C1CC12CC(C(=O)NCC1=CC=C(N3CCCCCC3)[NH+]=C1)C2	REAL300004395935	1	53	0.0	-68.54	398.92	8.81	-59.73
O=C([O-])[C@H]1C[C@@H](C(=O)NCC2=CC=C(N3CCCCCC3)[NH+]=C2)C1	REAL300004395936	1	49	0.0	-70.49	369.94	7.49	-63.00
CC(C)[C@@]1(C(=O)[O-])C[C@@H]1C(=O)NCC1=CC=C(N2CCCCCC2)[NH+]=C1	REAL300004395937	1	55	0.0	-73.98	407.52	9.68	-64.30
CC1=CC=C(C(=O)[O-])C=C1C(=O)NCC1=CC=C(N2CCCCCC2)[NH+]=C1	REAL300004395938	1	52	0.0	-56.57	393.86	9.16	-47.41
CC1(C(=O)[O-])CC(C(=O)NCC2=CC=C(N3CCCCCC3)[NH+]=C2)C1	REAL300004395939	1	52	0.0	-67.70	382.62	7.76	-59.94
O=C([O-])C1=C(C(=O)NCC2=CC=C(N3CCCCCC3)[NH+]=C2)C=CS1	REAL300004395940	1	46	0.0	-74.02	365.02	8.45	-65.57
CC1=C(C(=O)[O-])C=NC=C1C(=O)NCC1=CC=C(N2CCCCCC2)[NH+]=C1	REAL300004395942	1	51	0.0	-68.98	383.55	7.26	-61.72
CCCC(C(=O)[O-])C(=O)NCC1=CC=C(N2CCCCCC2)[NH+]=C1	REAL300004395943	1	51	0.0	-48.69	378.95	7.78	-40.91
CC1=CC(C(=O)[O-])=CC=C1C(=O)NCC1=CC=C(N2CCCCCC2)[NH+]=C1	REAL300004395944	1	52	0.0	-69.33	393.84	9.17	-60.16
O=C([O-])C1=CC=C(C(=O)NCC2=CC=C(N3CCCCCC3)[NH+]=C2)C(Cl)=C1	REAL300004395945	1	49	0.0	-68.30	390.31	8.99	-59.31
O=C([O-])C1CC2(C1)CC(C(=O)NCC1=CC=C(N3CCCCCC3)[NH+]=C1)C2	REAL300004395946	1	56	0.0	-71.36	418.79	9.35	-62.01
COC1=CC(C(=O)[O-])=NC(C(=O)NCC2=CC=C(N3CCCCCC3)[NH+]=C2)=C1	REAL300004395947	1	52	0.0	-52.64	405.69	6.08	-46.56
CN1C(C(=O)[O-])=CC=C1C(=O)NCC1=CC=C(N2CCCCCC2)[NH+]=C1	REAL300004395948	1	50	0.0	-69.05	380.41	7.69	-61.36
O=C([O-])C1(C(=O)NCC2=CC=C(N3CCCCCC3)[NH+]=C2)CC=CC1	REAL300004395949	1	50	0.0	-48.49	374.29	8.03	-40.46
O=C([O-])CCC1=CC=C(C(=O)NCC2=CC=C(N3CCCCCC3)[NH+]=C2)C=C1	REAL300004395950	1	55	0.0	-68.57	421.42	10.07	-58.50
O=C([O-])CC1(CC(=O)NCC2=CC=C(N3CCCCCC3)[NH+]=C2)CC1	REAL300004395952	1	52	0.0	-58.37	389.79	8.22	-50.15
O=C([O-])C1C(F)(F)C12CC(C(=O)NCC1=CC=C(N3CCCCCC3)[NH+]=C1)C2	REAL300004395953	1	53	0.0	-72.25	407.43	9.67	-62.58
O=C([O-])C1=NC(C(=O)NCC2=CC=C(N3CCCCCC3)[NH+]=C2)=CS1	REAL300004395954	1	45	0.0	-52.37	367.51	5.63	-46.74
COC(C(=O)[O-])C(=O)NCC1=CC=C(N2CCCCCC2)[NH+]=C1	REAL300004395955	1	46	0.0	-51.33	353.88	6.20	-45.13
C[C@]1(C(=O)NCC2=CC=C(N3CCCCCC3)[NH+]=C2)C[C@H]1C(=O)[O-]	REAL300004395956	1	49	0.0	-69.43	373.37	7.43	-62.00
CC1=C(C(=O)NCC2=CC=C(N3CCCCCC3)[NH+]=C2)C=C(C(=O)[O-])S1	REAL300004395957	1	49	0.0	-57.63	388.27	8.34	-49.29
CC1=C(C(=O)[O-])C=CC(F)=C1C(=O)NCC1=CC=C(N2CCCCCC2)[NH+]=C1	REAL300004395958	1	52	0.0	-61.49	405.90	8.89	-52.60
O=C([O-])C1=NC=CC=C1CCC(=O)NCC1=CC=C(N2CCCCCC2)[NH+]=C1	REAL300004395959	1	54	0.0	-67.54	411.42	7.95	-59.59
O=C([O-])C12CC(C(=O)NCC3=CC=C(N4CCCCCC4)[NH+]=C3)(C1)OC2	REAL300004395960	1	51	0.0	-62.30	387.69	6.08	-56.22
CC(C(=O)[O-])C(=O)NCC1=CC=C(N2CCCCCC2)[NH+]=C1	REAL300004395961	1	45	0.0	-68.53	340.49	7.12	-61.41
O=C(/C=C/C1=CC=C(C(=O)[O-])C=C1)NCC1=CC=C(N2CCCCCC2)[NH+]=C1	REAL300004395962	1	53	0.0	-73.36	412.36	9.68	-63.68
CC1CC1(C(=O)[O-])C(=O)NCC1=CC=C(N2CCCCCC2)[NH+]=C1	REAL300004395963	1	49	0.0	-46.07	364.32	7.76	-38.31
O=C([O-])C1(C(=O)NCC2=CC=C(N3CCCCCC3)[NH+]=C2)CC2(CCC2)C1	REAL300004395964	1	56	0.0	-48.20	413.53	9.20	-39.00
CN1N=CC(C(=O)[O-])=C1C(=O)NCC1=CC=C(N2CCCCCC2)[NH+]=C1	REAL300004395965	1	49	0.0	-62.16	384.14	5.93	-56.23
O=C([O-])C1=CSC2=C1NC(C(=O)NCC1=CC=C(N3CCCCCC3)[NH+]=C1)=C2	REAL300004395966	1	50	0.0	-58.93	403.01	7.50	-51.43
O=C([O-])C1=CC2=C(C=C(C(=O)NCC3=CC=C(N4CCCCCC4)[NH+]=C3)N2)S1	REAL300004395967	1	50	0.0	-70.99	403.20	7.63	-63.36
O=C([O-])C1=COC2=C1NC(C(=O)NCC1=CC=C(N3CCCCCC3)[NH+]=C1)=C2	REAL300004395968	1	50	0.0	-60.90	394.36	6.64	-54.26
CC1=C(C(=O)[O-])C=CC=C1C(=O)NCC1=CC=C(N2CCCCCC2)[NH+]=C1	REAL300004395969	1	52	0.0	-75.72	388.07	9.05	-66.67
O=C([O-])C1=CC=C(C=CC(=O)NCC2=CC=C(N3CCCCCC3)[NH+]=C2)C=N1	REAL300004395970	1	52	0.0	-74.73	408.14	7.90	-66.83
C=C1CCC1(C(=O)[O-])C(=O)NCC1=CC=C(N2CCCCCC2)[NH+]=C1	REAL300004395971	1	50	0.0	-47.36	377.96	7.95	-39.41
O=C([O-])C1=CSC(C(=O)NCC2=CC=C(N3CCCCCC3)[NH+]=C2)=C1	REAL300004395972	1	46	0.0	-73.32	371.06	7.49	-65.83
O=C([O-])[C@H]1[C@@H]2CC[C@@H](O2)[C@H]1C(=O)NCC1=CC=C(N2CCCCCC2)[NH+]=C1	REAL300004395973	1	54	0.0	-58.33	397.79	7.15	-51.18
CC(C)[C@]1(C(=O)NCC2=CC=C(N3CCCCCC3)[NH+]=C2)C[C@H]1C(=O)[O-]	REAL300004395974	1	55	0.0	-65.66	406.51	9.44	-56.22
CC1=CC(C(=O)[O-])=CC=C1CC(=O)NCC1=CC=C(N2CCCCCC2)[NH+]=C1	REAL300004395975	1	55	0.0	-81.92	419.21	9.64	-72.28
O=C([O-])C1=CSC(CC(=O)NCC2=CC=C(N3CCCCCC3)[NH+]=C2)=C1	REAL300004395976	1	49	0.0	-77.34	394.06	8.31	-69.03
O=C([O-])C1=CC=C(CC(=O)NCC2=CC=C(N3CCCCCC3)[NH+]=C2)C=C1F	REAL300004395977	1	52	0.0	-83.58	407.06	9.20	-74.38
CC1(C)[C@H](C(=O)[O-])[C@@H]1C(=O)NCC1=CC=C(N2CCCCCC2)[NH+]=C1	REAL300004395978	1	52	0.0	-58.74	384.51	8.03	-50.71
O=C([O-])C12CCC(C(=O)NCC3=CC=C(N4CCCCCC4)[NH+]=C3)(CC1)CC2	REAL300004395979	1	59	0.0	-71.27	421.39	9.39	-61.88
CC1CN(C2=CC=C(CNC(=O)C3=CC=C(C(=O)[O-])C=C3)C=[NH+]2)CCO1	REAL300004395980	1	47	0.0	-72.73	378.46	6.24	-66.49
CC1CN(C2=CC=C(CNC(=O)C3=CC=CC(OCC(=O)[O-])=C3)C=[NH+]2)CCO1	REAL300004395981	1	51	0.0	-79.56	409.52	6.51	-73.05
CC1CN(C2=CC=C(CNC(=O)C3=CC=CC(C(=O)[O-])=C3)C=[NH+]2)CCO1	REAL300004395982	1	47	0.0	-82.32	378.45	6.23	-76.09
CC1CN(C2=CC=C(CNC(=O)C3=CC=C(C(=O)[O-])S3)C=[NH+]2)CCO1	REAL300004395983	1	44	0.0	-64.65	372.74	5.39	-59.26
CC1CN(C2=CC=C(CNC(=O)C3=CC=CC(C(=O)[O-])=N3)C=[NH+]2)CCO1	REAL300004395984	1	46	0.0	-56.54	376.56	4.50	-52.04
CC1CN(C2=CC=C(CNC(=O)CCC3=CC=C(C(=O)[O-])C=C3)C=[NH+]2)CCO1	REAL300004395985	1	53	0.0	-77.06	424.51	7.72	-69.34
CC1CN(C2=CC=C(CNC(=O)C3=CC=NC(C(=O)[O-])=C3)C=[NH+]2)CCO1	REAL300004395986	1	46	0.0	-84.81	374.54	4.47	-80.34
CC1CN(C2=CC=C(CNC(=O)C=CC3=CC=C(C(=O)[O-])C=C3)C=[NH+]2)CCO1	REAL300004395987	1	51	0.0	-76.90	412.99	7.42	-69.48
CC1CN(C2=CC=C(CNC(=O)C3=CC=C(C(=O)[O-])O3)C=[NH+]2)CCO1	REAL300004395988	1	44	0.0	-58.96	364.88	4.62	-54.34
CC1CN(C2=CC=C(CNC(=O)CCC3=CC=CC=C3C(=O)[O-])C=[NH+]2)CCO1	REAL300004395989	1	53	0.0	-65.25	415.89	7.46	-57.79
CC1CN(C2=CC=C(CNC(=O)CC3=CC=CC(C(=O)[O-])=C3)C=[NH+]2)CCO1	REAL300004395990	1	50	0.0	-80.09	403.14	6.90	-73.19
CC1CN(C2=CC=C(CNC(=O)C3(C(=O)[O-])CC3)C=[NH+]2)CCO1	REAL300004395991	1	44	0.0	-49.66	351.09	4.79	-44.87
CC1CN(C2=CC=C(CNC(=O)C3(C(=O)[O-])CC3)C=[NH+]2)CCO1	REAL300004395992	1	44	0.0	-49.66	351.09	4.79	-44.87
CC1CN(C2=CC=C(CNC(=O)C3CCCC(C(=O)[O-])C3)C=[NH+]2)CCO1	REAL300004395993	1	53	0.0	-80.97	398.07	6.31	-74.66
CC1CN(C2=CC=C(CNC(=O)C3=CC=C(C(=O)[O-])N=C3)C=[NH+]2)CCO1	REAL300004395994	1	46	0.0	-72.35	374.34	4.46	-67.89
CC1CN(C2=CC=C(CNC(=O)C3=CC=C(C(=O)[O-])C=N3)C=[NH+]2)CCO1	REAL300004395995	1	46	0.0	-62.06	375.85	4.49	-57.57
CC1CN(C2=CC=C(CNC(=O)CC(C)(C)CC(=O)[O-])C=[NH+]2)CCO1	REAL300004395996	1	52	0.0	-70.94	387.62	5.66	-65.28
CC1CN(C2=CC=C(CNC(=O)C3=CC=C(C(=O)[O-])C=C3F)C=[NH+]2)CCO1	REAL300004395997	1	47	0.0	-73.13	382.96	6.31	-66.82
CC1CN(C2=CC=C(CNC(=O)C3=CN=C(C(=O)[O-])C=N3)C=[NH+]2)CCO1	REAL300004395998	1	45	0.0	-64.93	371.43	2.64	-62.29
CC1CN(C2=CC=C(CNC(=O)[C@H]3CC[C@H](C(=O)[O-])CC3)C=[NH+]2)CCO1	REAL300004395999	1	53	0.0	-71.40	403.25	6.44	-64.96
CC1CN(C2=CC=C(CNC(=O)C3CCC(C(=O)[O-])CC3)C=[NH+]2)CCO1	REAL300004396000	1	53	0.0	-72.09	404.59	6.47	-65.62
CC1CN(C2=CC=C(CNC(=O)CC3=CC=C(C(=O)[O-])C=C3)C=[NH+]2)CCO1	REAL300004396001	1	50	0.0	-84.09	403.11	6.92	-77.17
CC1CN(C2=CC=C(CNC(=O)CN3C=C(C(=O)[O-])N=N3)C=[NH+]2)CCO1	REAL300004396002	1	46	0.0	-85.26	380.28	2.89	-82.37
CC1=NC(C(=O)NCC2=CC=C(N3CCOC(C)C3)[NH+]=C2)=CC=C1C(=O)[O-]	REAL300004396003	1	49	0.0	-62.26	392.11	5.01	-57.25
CC1CN(C2=CC=C(CNC(=O)C3=CC=C(C(=O)[O-])C=C3)C=[NH+]2)CCO1	REAL300004396004	1	47	0.0	-72.73	378.46	6.24	-66.49
CC1CN(C2=CC=C(CNC(=O)[C@H]3CC[C@@H](C(=O)[O-])C3)C=[NH+]2)CCO1	REAL300004396005	1	50	0.0	-77.94	386.91	5.78	-72.16
CC1CN(C2=CC=C(CNC(=O)C3=CC=CC(CC(=O)[O-])=C3)C=[NH+]2)CCO1	REAL300004396006	1	50	0.0	-74.99	400.64	7.00	-67.99
CC1CN(C2=CC=C(CNC(=O)C3=C(CC(=O)[O-])OC=C3)C=[NH+]2)CCO1	REAL300004396007	1	47	0.0	-72.34	380.90	5.14	-67.20
CC1=COC(CC(=O)[O-])=C1C(=O)NCC1=CC=C(N2CCOC(C)C2)[NH+]=C1	REAL300004396008	1	50	0.0	-50.04	407.74	5.76	-44.28
CC1CN(C2=CC=C(CNC(=O)C3=CC(C(=O)[O-])=CC=N3)C=[NH+]2)CCO1	REAL300004396009	1	46	0.0	-69.63	376.04	4.51	-65.12
CC1CN(C2=CC=C(CNC(=O)C34CC(C(=O)[O-])(C3)C4)C=[NH+]2)CCO1	REAL300004396010	1	48	0.0	-70.20	381.90	5.80	-64.40
CC1CN(C2=CC=C(CNC(=O)C3(C(=O)[O-])CCC3)C=[NH+]2)CCO1	REAL300004396011	1	47	0.0	-48.60	365.22	5.33	-43.27
CC1CN(C2=CC=C(CNC(=O)C(C)(C)C(=O)[O-])C=[NH+]2)CCO1	REAL300004396012	1	46	0.0	-73.68	358.35	5.43	-68.25
CC1CN(C2=CC=C(CNC(=O)CC3CCC(C(=O)[O-])CC3)C=[NH+]2)CCO1	REAL300004396013	1	56	0.0	-78.32	423.23	7.17	-71.15
CC1CN(C2=CC=C(CNC(=O)C34CCC(C(=O)[O-])(CC3)C4)C=[NH+]2)CCO1	REAL300004396014	1	54	0.0	-80.59	412.30	6.62	-73.97
CC1CN(C2=CC=C(CNC(=O)C34CCC(C(=O)[O-])(CC3)CC4)C=[NH+]2)CCO1	REAL300004396015	1	57	0.0	-74.51	422.28	7.35	-67.16
CC1CN(C2=CC=C(CNC(=O)CC(C)(C)CC(=O)[O-])C=[NH+]2)CCO1	REAL300004396016	1	52	0.0	-70.94	387.62	5.66	-65.28
CC1CN(C2=CC=C(CNC(=O)CCCC(=O)[O-])C=[NH+]2)CCO1	REAL300004396017	1	46	0.0	-73.70	365.27	4.84	-68.86
CC(CC(=O)[O-])CC(=O)NCC1=CC=C(N2CCOC(C)C2)[NH+]=C1	REAL300004396018	1	49	0.0	-72.93	377.87	5.28	-67.65
CC1CN(C2=CC=C(CNC(=O)C3=CC=NC4=C(C(=O)[O-])C=NN43)C=[NH+]2)CCO1	REAL300004396019	1	49	0.0	-71.85	400.30	5.54	-66.31
CC1CN(C2=CC=C(CNC(=O)C3=NOC(C(=O)[O-])=C3)C=[NH+]2)CCO1	REAL300004396020	1	43	0.0	-60.39	359.33	3.80	-56.59
CC1CN(C2=CC=C(CNC(=O)C3(C(=O)[O-])CCCC3)C=[NH+]2)CCO1	REAL300004396021	1	50	0.0	-54.97	382.63	5.91	-49.06
CC1=C(C(=O)NCC2=CC=C(N3CCOC(C)C3)[NH+]=C2)C=C(C(=O)[O-])O1	REAL300004396022	1	47	0.0	-63.89	381.58	5.38	-58.51
CC1=C(C(=O)[O-])OC(C(=O)NCC2=CC=C(N3CCOC(C)C3)[NH+]=C2)=C1	REAL300004396023	1	47	0.0	-59.18	382.80	5.20	-53.98
CC1CN(C2=CC=C(CNC(=O)CN3C=C(C(=O)[O-])C=N3)C=[NH+]2)CCO1	REAL300004396024	1	47	0.0	-81.07	385.19	4.38	-76.69
CC1CN(C2=CC=C(CNC(=O)C3=CC=C(C=CC(=O)[O-])O3)C=[NH+]2)CCO1	REAL300004396025	1	48	0.0	-63.07	397.99	5.81	-57.26
CC1CN(C2=CC=C(CNC(=O)C3(C(=O)[O-])CC4(CCC4)C3)C=[NH+]2)CCO1	REAL300004396026	1	54	0.0	-53.04	414.14	6.94	-46.10
CC1CN(C2=CC=C(CNC(=O)C3=CC=C(OCC(=O)[O-])C=C3)C=[NH+]2)CCO1	REAL300004396027	1	51	0.0	-72.71	409.47	6.52	-66.19
CC1CN(C2=CC=C(CNC(=O)CCSCC(=O)[O-])C=[NH+]2)CCO1	REAL300004396028	1	47	0.0	-69.62	388.30	5.43	-64.19
CC1CN(C2=CC=C(CNC(=O)C3=CC=C(C(=O)[O-])C=N3)C=[NH+]2)CCO1	REAL300004396029	1	46	0.0	-62.06	375.85	4.49	-57.57
CC1CN(C2=CC=C(CNC(=O)COCC(=O)[O-])C=[NH+]2)CCO1	REAL300004396030	1	44	0.0	-75.68	357.40	4.09	-71.59
CC1CN(C2=CC=C(CNC(=O)C3=CC(C(=O)[O-])=NN3C)C=[NH+]2)CCO1	REAL300004396031	1	47	0.0	-69.46	380.89	3.89	-65.57
CC1CN(C2=CC=C(CNC(=O)C(C)(C)CCC(=O)[O-])C=[NH+]2)CCO1	REAL300004396033	1	52	0.0	-76.06	396.43	5.78	-70.28
CC1CN(C2=CC=C(CNC(=O)C3=CC=C(CC(=O)[O-])C=C3)C=[NH+]2)CCO1	REAL300004396034	1	50	0.0	-68.85	400.62	7.01	-61.84
CC1CN(C2=CC=C(CNC(=O)C3=CC=C(C=CC(=O)[O-])C=C3)C=[NH+]2)CCO1	REAL300004396035	1	51	0.0	-74.49	410.54	7.52	-66.97
CC1CN(C2=CC=C(CNC(=O)C=CC3=CC(C(=O)[O-])=CO3)C=[NH+]2)CCO1	REAL300004396036	1	48	0.0	-73.03	397.51	5.67	-67.36
CC1CN(C2=CC=C(CNC(=O)C3=CC=CC=C3CCC(=O)[O-])C=[NH+]2)CCO1	REAL300004396037	1	53	0.0	-77.08	413.43	7.77	-69.31
CC1CN(C2=CC=C(CNC(=O)C=CC3=CC=C(C(=O)[O-])O3)C=[NH+]2)CCO1	REAL300004396039	1	48	0.0	-68.07	399.07	6.04	-62.03
CC1CN(C2=CC=C(CNC(=O)[C@H]3CC[C@@H](C(=O)[O-])C3)C=[NH+]2)CCO1	REAL300004396040	1	50	0.0	-77.94	386.91	5.78	-72.16
CC1=CC=C(C(=O)NCC2=CC=C(N3CCOC(C)C3)[NH+]=C2)C=C1C(=O)[O-]	REAL300004396041	1	50	0.0	-83.32	398.50	6.86	-76.46
CC1CN(C2=CC=C(CNC(=O)C3=CN=CC(C(=O)[O-])=C3)C=[NH+]2)CCO1	REAL300004396042	1	46	0.0	-74.46	373.61	4.45	-70.01
CC1=NC=C(C(=O)[O-])C=C1C(=O)NCC1=CC=C(N2CCOC(C)C2)[NH+]=C1	REAL300004396043	1	49	0.0	-57.87	389.89	5.10	-52.77
CC1CN(C2=CC=C(CNC(=O)CN3C=CC(C(=O)[O-])=N3)C=[NH+]2)CCO1	REAL300004396044	1	47	0.0	-91.91	384.54	4.40	-87.51
CC1CN(C2=CC=C(CNC(=O)CCCN3C=CC(C(=O)[O-])=N3)C=[NH+]2)CCO1	REAL300004396045	1	53	0.0	-91.79	428.15	5.77	-86.02
CC1CN(C2=CC=C(CNC(=O)[C@H]3CC[C@H]3C(=O)[O-])C=[NH+]2)CCO1	REAL300004396046	1	47	0.0	-50.26	366.64	5.08	-45.18
CC1CN(C2=CC=C(CNC(=O)[C@H]3CC[C@@H](CCC(=O)[O-])O3)C=[NH+]2)CCO1	REAL300004396047	1	54	0.0	-80.01	422.30	6.19	-73.82
CC1CN(C2=CC=C(CNC(=O)CC[C@@H]3C[C@H](C(=O)[O-])CO3)C=[NH+]2)CCO1	REAL300004396048	1	54	0.0	-72.83	421.27	5.04	-67.79
CC1CN(C2=CC=C(CNC(=O)[C@H]3CC[C@H]3C(=O)[O-])C=[NH+]2)CCO1	REAL300004396049	1	47	0.0	-50.26	366.64	5.08	-45.18
CC1CN(C2=CC=C(CNC(=O)[C@H]3C[C@H]3C(=O)[O-])C=[NH+]2)CCO1	REAL300004396050	1	44	0.0	-72.78	352.41	4.71	-68.07
CC1=C(C(=O)NCC2=CC=C(N3CCOC(C)C3)[NH+]=C2)OC(C(=O)[O-])=C1	REAL300004396051	1	47	0.0	-59.16	382.68	5.30	-53.86
CC1CN(C2=CC=C(CNC(=O)[C@@H]3C4C=CC(CC4)[C@@H]3C(=O)[O-])C=[NH+]2)CCO1	REAL300004396052	1	55	0.0	-54.32	410.28	7.52	-46.80
CCC(C(=O)[O-])C(=O)NCC1=CC=C(N2CCOC(C)C2)[NH+]=C1	REAL300004396053	1	46	0.0	-47.86	358.08	4.75	-43.11
CC(C)C(C(=O)[O-])C(=O)NCC1=CC=C(N2CCOC(C)C2)[NH+]=C1	REAL300004396054	1	49	0.0	-54.15	379.33	5.24	-48.91
CC1CN(C2=CC=C(CNC(=O)[C@H]3CCCC[C@H]3C(=O)[O-])C=[NH+]2)CCO1	REAL300004396055	1	53	0.0	-72.43	391.82	6.99	-65.44
CC1CN(C2=CC=C(CNC(=O)C[N@@H+]3CCCC(C(=O)[O-])C3)C=N2)CCO1	REAL300004396056	0	55	0.0	-50.91	414.31	5.83	-45.08
CC1CN(C2=CC=C(CNC(=O)C[N@H+]3CCCC(C(=O)[O-])C3)C=N2)CCO1	REAL300004396056	1	55	0.0	-52.79	420.51	5.85	-46.94
CC1CN(C2=CC=C(CNC(=O)[C@@H]3C[C@H]3C(=O)[O-])C=[NH+]2)CCO1	REAL300004396057	1	44	0.0	-68.03	354.81	4.76	-63.27
CC1CN(C2=CC=C(CNC(=O)C3(C(=O)[O-])CC3C3=CC=CC=C3)C=[NH+]2)CCO1	REAL300004396058	1	54	0.0	-45.03	418.40	8.06	-36.97
CC1CN(C2=CC=C(CNC(=O)C3CC4(CC4C(=O)[O-])C3)C=[NH+]2)CCO1	REAL300004396059	1	51	0.0	-73.02	399.54	6.56	-66.46
CC1CN(C2=CC=C(CNC(=O)[C@H]3C[C@@H](C(=O)[O-])C3)C=[NH+]2)CCO1	REAL300004396060	1	47	0.0	-72.06	370.81	5.45	-66.61
CC(C)[C@@]1(C(=O)[O-])C[C@@H]1C(=O)NCC1=CC=C(N2CCOC(C)C2)[NH+]=C1	REAL300004396061	1	53	0.0	-70.85	411.72	7.28	-63.57
CC1=CC=C(C(=O)[O-])C=C1C(=O)NCC1=CC=C(N2CCOC(C)C2)[NH+]=C1	REAL300004396062	1	50	0.0	-58.77	394.49	6.90	-51.87
CC1CN(C2=CC=C(CNC(=O)C3CC(C)(C(=O)[O-])C3)C=[NH+]2)CCO1	REAL300004396063	1	50	0.0	-63.82	387.63	5.64	-58.18
CC1CN(C2=CC=C(CNC(=O)C3=C(C(=O)[O-])SC=C3)C=[NH+]2)CCO1	REAL300004396064	1	44	0.0	-77.10	365.90	6.18	-70.92
CC1=C(C(=O)[O-])C=NC=C1C(=O)NCC1=CC=C(N2CCOC(C)C2)[NH+]=C1	REAL300004396066	1	49	0.0	-72.36	384.10	5.00	-67.36
CCCC(C(=O)[O-])C(=O)NCC1=CC=C(N2CCOC(C)C2)[NH+]=C1	REAL300004396067	1	49	0.0	-51.50	384.76	5.45	-46.05
CC1=CC(C(=O)[O-])=CC=C1C(=O)NCC1=CC=C(N2CCOC(C)C2)[NH+]=C1	REAL300004396068	1	50	0.0	-72.89	394.50	6.91	-65.98
CC1CN(C2=CC=C(CNC(=O)C3=CC=C(C(=O)[O-])C=C3Cl)C=[NH+]2)CCO1	REAL300004396069	1	47	0.0	-71.64	390.92	6.73	-64.91
CC1CN(C2=CC=C(CNC(=O)C3CC4(CC(C(=O)[O-])C4)C3)C=[NH+]2)CCO1	REAL300004396070	1	54	0.0	-74.74	419.40	7.09	-67.65
COC1=CC(C(=O)[O-])=NC(C(=O)NCC2=CC=C(N3CCOC(C)C3)[NH+]=C2)=C1	REAL300004396071	1	50	0.0	-55.00	406.29	3.82	-51.18
CC1CN(C2=CC=C(CNC(=O)C3=CC=C(C(=O)[O-])N3C)C=[NH+]2)CCO1	REAL300004396072	1	48	0.0	-72.64	381.08	5.44	-67.20
CC1CN(C2=CC=C(CNC(=O)C3(C(=O)[O-])CC=CC3)C=[NH+]2)CCO1	REAL300004396073	1	48	0.0	-54.00	374.88	5.77	-48.23
CC1CN(C2=CC=C(CNC(=O)C3=CC=C(CCC(=O)[O-])C=C3)C=[NH+]2)CCO1	REAL300004396074	1	53	0.0	-71.87	422.02	7.81	-64.06
CC1CN(C2=CC=C(CNC(=O)CC3(CC(=O)[O-])CC3)C=[NH+]2)CCO1	REAL300004396076	1	50	0.0	-64.28	390.00	5.97	-58.31
CC1CN(C2=CC=C(CNC(=O)C3CC4(C3)C(C(=O)[O-])C4(F)F)C=[NH+]2)CCO1	REAL300004396077	1	51	0.0	-76.51	408.03	7.42	-69.09
CC1CN(C2=CC=C(CNC(=O)C3=CSC(C(=O)[O-])=N3)C=[NH+]2)CCO1	REAL300004396078	1	43	0.0	-54.88	368.13	3.36	-51.52
COC(C(=O)[O-])C(=O)NCC1=CC=C(N2CCOC(C)C2)[NH+]=C1	REAL300004396079	1	44	0.0	-56.48	354.51	3.94	-52.54
CC1CN(C2=CC=C(CNC(=O)[C@@]3(C)C[C@H]3C(=O)[O-])C=[NH+]2)CCO1	REAL300004396080	1	47	0.0	-54.52	374.63	5.49	-49.03
CC1=C(C(=O)NCC2=CC=C(N3CCOC(C)C3)[NH+]=C2)C=C(C(=O)[O-])S1	REAL300004396081	1	47	0.0	-60.33	387.70	6.07	-54.26
CC1=C(C(=O)[O-])C=CC(F)=C1C(=O)NCC1=CC=C(N2CCOC(C)C2)[NH+]=C1	REAL300004396082	1	50	0.0	-63.48	406.23	6.63	-56.85
CC1CN(C2=CC=C(CNC(=O)CCC3=CC=CN=C3C(=O)[O-])C=[NH+]2)CCO1	REAL300004396083	1	52	0.0	-72.96	412.03	5.69	-67.27
CC1CN(C2=CC=C(CNC(=O)C34CC(C(=O)[O-])(C3)CO4)C=[NH+]2)CCO1	REAL300004396084	1	49	0.0	-66.02	389.27	3.73	-62.29
CC(C(=O)[O-])C(=O)NCC1=CC=C(N2CCOC(C)C2)[NH+]=C1	REAL300004396085	1	43	0.0	-70.74	339.56	4.92	-65.82
CC1CN(C2=CC=C(CNC(=O)/C=C/C3=CC=C(C(=O)[O-])C=C3)C=[NH+]2)CCO1	REAL300004396086	1	51	0.0	-76.87	412.96	7.42	-69.45
CC1CC1(C(=O)[O-])C(=O)NCC1=CC=C(N2CCOC(C)C2)[NH+]=C1	REAL300004396087	1	47	0.0	-46.30	364.95	5.50	-40.80
CC1CN(C2=CC=C(CNC(=O)C3(C(=O)[O-])CC4(CCC4)C3)C=[NH+]2)CCO1	REAL300004396088	1	54	0.0	-53.04	414.14	6.94	-46.10
CC1CN(C2=CC=C(CNC(=O)C3=C(C(=O)[O-])C=NN3C)C=[NH+]2)CCO1	REAL300004396089	1	47	0.0	-69.63	384.42	3.65	-65.98
CC1CN(C2=CC=C(CNC(=O)C3=CC4=C(N3)C(C(=O)[O-])=CO4)C=[NH+]2)CCO1	REAL300004396090	1	48	0.0	-63.76	394.96	4.38	-59.38
CC1=C(C(=O)[O-])C=CC=C1C(=O)NCC1=CC=C(N2CCOC(C)C2)[NH+]=C1	REAL300004396091	1	50	0.0	-79.60	388.60	6.79	-72.81
CC1CN(C2=CC=C(CNC(=O)C=CC3=CC=C(C(=O)[O-])N=C3)C=[NH+]2)CCO1	REAL300004396092	1	50	0.0	-78.15	408.76	5.64	-72.51
C=C1CCC1(C(=O)[O-])C(=O)NCC1=CC=C(N2CCOC(C)C2)[NH+]=C1	REAL300004396093	1	48	0.0	-49.72	378.61	5.70	-44.02
CC1CN(C2=CC=C(CNC(=O)C3=CC(C(=O)[O-])=CS3)C=[NH+]2)CCO1	REAL300004396094	1	44	0.0	-76.82	371.67	5.24	-71.58
CC(C)[C@]1(C(=O)NCC2=CC=C(N3CCOC(C)C3)[NH+]=C2)C[C@H]1C(=O)[O-]	REAL300004396096	1	53	0.0	-74.06	406.47	6.41	-67.65
CC1=CC(C(=O)[O-])=CC=C1CC(=O)NCC1=CC=C(N2CCOC(C)C2)[NH+]=C1	REAL300004396097	1	53	0.0	-85.71	419.83	7.37	-78.34
CC1CN(C2=CC=C(CNC(=O)CC3=CC(C(=O)[O-])=CS3)C=[NH+]2)CCO1	REAL300004396098	1	47	0.0	-79.80	394.66	6.05	-73.75
CC1CN(C2=CC=C(CNC(=O)CC3=CC=C(C(=O)[O-])C(F)=C3)C=[NH+]2)CCO1	REAL300004396099	1	50	0.0	-87.06	407.68	6.94	-80.12
CC1CN(C2=CC=C(CNC(=O)[C@H]3[C@@H](C(=O)[O-])C3(C)C)C=[NH+]2)CCO1	REAL300004396100	1	50	0.0	-65.33	385.10	5.77	-59.56
CC1CN(C2=CC=C(CNC(=O)C34CCC(C(=O)[O-])(CC3)CC4)C=[NH+]2)CCO1	REAL300004396101	1	57	0.0	-74.51	422.28	7.35	-67.16
O=C([O-])C1=CC=C(C(=O)NCC2=CC=C(N3CCCCC3)[NH+]=C2)C=C1	REAL300004396102	1	46	0.0	-69.95	366.19	7.98	-61.97
O=C([O-])COC1=CC=CC(C(=O)NCC2=CC=C(N3CCCCC3)[NH+]=C2)=C1	REAL300004396103	1	50	0.0	-76.78	397.52	8.43	-68.35
O=C([O-])C1=CC=CC(C(=O)NCC2=CC=C(N3CCCCC3)[NH+]=C2)=C1	REAL300004396104	1	46	0.0	-79.60	366.45	8.15	-71.45
O=C([O-])C1=CC=C(C(=O)NCC2=CC=C(N3CCCCC3)[NH+]=C2)S1	REAL300004396105	1	43	0.0	-61.65	360.49	7.14	-54.51
O=C([O-])C1=CC=CC(C(=O)NCC2=CC=C(N3CCCCC3)[NH+]=C2)=N1	REAL300004396106	1	45	0.0	-53.64	364.56	6.41	-47.23
CC(SC1=CC=CC=C1C(=O)NCC1=CC=C(N2CCCCC2)[NH+]=C1)C(=O)[O-]	REAL300004396107	1	53	0.0	-77.43	419.00	9.90	-67.53
O=C([O-])C1=CC=C(CCC(=O)NCC2=CC=C(N3CCCCC3)[NH+]=C2)C=C1	REAL300004396108	1	52	0.0	-74.13	412.51	9.63	-64.50
O=C([O-])C1=CC(C(=O)NCC2=CC=C(N3CCCCC3)[NH+]=C2)=CC=N1	REAL300004396109	1	45	0.0	-82.04	362.53	6.39	-75.65
O=C(C=CC1=CC=C(C(=O)[O-])C=C1)NCC1=CC=C(N2CCCCC2)[NH+]=C1	REAL300004396110	1	50	0.0	-73.98	400.96	9.33	-64.65
O=C([O-])C1=CC(C(=O)NCC2=CC=C(N3CCCCC3)[NH+]=C2)=CC([N+](=O)[O-])=C1	REAL300004396111	1	48	0.0	-70.79	394.60	8.80	-61.99
O=C([O-])C1=CC(C(=O)NCC2=CC=C(N3CCCCC3)[NH+]=C2)=CC([N+](=O)[O-])=C1	REAL300004396112	1	48	0.0	-70.79	394.60	8.80	-61.99
O=C([O-])C1=CC=C(C(=O)NCC2=CC=C(N3CCCCC3)[NH+]=C2)O1	REAL300004396113	1	43	0.0	-55.98	352.88	6.54	-49.44
O=C([O-])C1=CC=CC=C1CCC(=O)NCC1=CC=C(N2CCCCC2)[NH+]=C1	REAL300004396114	1	52	0.0	-62.89	403.62	9.20	-53.69
CC1=CC(C(=O)NCC2=CC=C(N3CCCCC3)[NH+]=C2)=CC(C)=C1OCC(=O)[O-]	REAL300004396115	1	56	0.0	-72.36	441.29	9.80	-62.56
O=C([O-])C1=CC(CC(=O)NCC2=CC=C(N3CCCCC3)[NH+]=C2)=CC=C1	REAL300004396116	1	49	0.0	-79.13	391.12	8.81	-70.32
O=C([O-])C1(C(=O)NCC2=CC=C(N3CCCCC3)[NH+]=C2)CC1	REAL300004396117	1	43	0.0	-46.97	338.80	6.54	-40.43
O=C([O-])C1(C(=O)NCC2=CC=C(N3CCCCC3)[NH+]=C2)CC1	REAL300004396118	1	43	0.0	-46.97	338.80	6.54	-40.43
O=C([O-])C1CCCC(C(=O)NCC2=CC=C(N3CCCCC3)[NH+]=C2)C1	REAL300004396119	1	52	0.0	-78.33	385.79	8.05	-70.28
O=C([O-])C1=CC=C(C(=O)NCC2=CC=C(N3CCCCC3)[NH+]=C2)C=N1	REAL300004396120	1	45	0.0	-69.43	362.07	6.20	-63.23
O=C([O-])C1=CC=C(C(=O)NCC2=CC=C(N3CCCCC3)[NH+]=C2)N=C1	REAL300004396121	1	45	0.0	-59.09	363.85	6.41	-52.68
CC(C)(CC(=O)[O-])CC(=O)NCC1=CC=C(N2CCCCC2)[NH+]=C1	REAL300004396122	1	51	0.0	-68.16	375.35	7.41	-60.75
O=C([O-])C1=CC=C(C(=O)NCC2=CC=C(N3CCCCC3)[NH+]=C2)C(F)=C1	REAL300004396123	1	46	0.0	-70.22	370.96	8.22	-62.00
O=C([O-])C1=CN=C(C(=O)NCC2=CC=C(N3CCCCC3)[NH+]=C2)C=N1	REAL300004396124	1	44	0.0	-61.99	359.18	4.38	-57.61
O=C([O-])[C@H]1CC[C@H](C(=O)NCC2=CC=C(N3CCCCC3)[NH+]=C2)CC1	REAL300004396125	1	52	0.0	-69.16	392.32	8.22	-60.94
O=C([O-])C1CCC(C(=O)NCC2=CC=C(N3CCCCC3)[NH+]=C2)CC1	REAL300004396126	1	52	0.0	-69.18	392.32	8.22	-60.96
O=C([O-])C1=CC=C(CC(=O)NCC2=CC=C(N3CCCCC3)[NH+]=C2)C=C1	REAL300004396127	1	49	0.0	-81.37	391.11	8.83	-72.54
O=C([O-])C1=CN(CC(=O)NCC2=CC=C(N3CCCCC3)[NH+]=C2)N=N1	REAL300004396128	1	45	0.0	-82.41	368.26	4.80	-77.61
CC1=NC(C(=O)NCC2=CC=C(N3CCCCC3)[NH+]=C2)=CC=C1C(=O)[O-]	REAL300004396129	1	48	0.0	-59.32	379.87	6.76	-52.56
O=C([O-])C1=CC=C(C(=O)NCC2=CC=C(N3CCCCC3)[NH+]=C2)C=C1	REAL300004396130	1	46	0.0	-69.95	366.19	7.98	-61.97
O=C([O-])[C@@H]1CC[C@H](C(=O)NCC2=CC=C(N3CCCCC3)[NH+]=C2)C1	REAL300004396131	1	49	0.0	-75.14	374.64	7.54	-67.60
O=C([O-])CC1=CC=CC(C(=O)NCC2=CC=C(N3CCCCC3)[NH+]=C2)=C1	REAL300004396132	1	49	0.0	-73.08	388.63	8.92	-64.16
O=C([O-])CC1=C(C(=O)NCC2=CC=C(N3CCCCC3)[NH+]=C2)C=CO1	REAL300004396133	1	46	0.0	-71.18	368.90	7.06	-64.12
CC1=COC(CC(=O)[O-])=C1C(=O)NCC1=CC=C(N2CCCCC2)[NH+]=C1	REAL300004396134	1	49	0.0	-67.77	395.74	7.67	-60.10
O=C([O-])C1=CC=NC(C(=O)NCC2=CC=C(N3CCCCC3)[NH+]=C2)=C1	REAL300004396135	1	45	0.0	-66.93	363.79	6.26	-60.67
O=C([O-])C12CC(C(=O)NCC3=CC=C(N4CCCCC4)[NH+]=C3)(C1)C2	REAL300004396136	1	47	0.0	-67.19	369.63	7.55	-59.64
O=C([O-])C1(C(=O)NCC2=CC=C(N3CCCCC3)[NH+]=C2)CCC1	REAL300004396137	1	46	0.0	-48.86	352.99	6.96	-41.90
CC(C)(C(=O)[O-])C(=O)NCC1=CC=C(N2CCCCC2)[NH+]=C1	REAL300004396138	1	45	0.0	-71.12	346.08	7.18	-63.94
O=C([O-])C1CCC(CC(=O)NCC2=CC=C(N3CCCCC3)[NH+]=C2)CC1	REAL300004396139	1	55	0.0	-75.50	411.24	9.07	-66.43
O=C([O-])C12CCC(C(=O)NCC3=CC=C(N4CCCCC4)[NH+]=C3)(CC1)C2	REAL300004396140	1	53	0.0	-77.84	400.32	8.53	-69.31
O=C([O-])C12CCC(C(=O)NCC3=CC=C(N4CCCCC4)[NH+]=C3)(CC1)CC2	REAL300004396141	1	56	0.0	-71.70	409.76	8.88	-62.82
CC(C)(CC(=O)[O-])CC(=O)NCC1=CC=C(N2CCCCC2)[NH+]=C1	REAL300004396142	1	51	0.0	-68.16	375.35	7.41	-60.75
O=C([O-])CCCC(=O)NCC1=CC=C(N2CCCCC2)[NH+]=C1	REAL300004396143	1	45	0.0	-71.02	353.00	6.58	-64.44
CC(CC(=O)[O-])CC(=O)NCC1=CC=C(N2CCCCC2)[NH+]=C1	REAL300004396144	1	48	0.0	-70.19	365.60	7.03	-63.16
O=C([O-])C1=C2N=CC=C(C(=O)NCC3=CC=C(N4CCCCC4)[NH+]=C3)N2N=C1	REAL300004396145	1	48	0.0	-68.74	388.06	7.28	-61.46
O=C([O-])CC1=C(C(=O)NCC2=CC=C(N3CCCCC3)[NH+]=C2)NC2=CC=CC=C21	REAL300004396146	1	53	0.0	-76.79	418.59	8.84	-67.95
O=C([O-])C1=CC(C(=O)NCC2=CC=C(N3CCCCC3)[NH+]=C2)=NO1	REAL300004396147	1	42	0.0	-57.58	347.07	5.54	-52.04
O=C([O-])C1(C(=O)NCC2=CC=C(N3CCCCC3)[NH+]=C2)CCCC1	REAL300004396148	1	49	0.0	-52.23	370.36	7.65	-44.58
CC1=C(C(=O)NCC2=CC=C(N3CCCCC3)[NH+]=C2)C=C(C(=O)[O-])O1	REAL300004396149	1	46	0.0	-60.89	369.57	7.29	-53.60
CC1=C(C(=O)[O-])OC(C(=O)NCC2=CC=C(N3CCCCC3)[NH+]=C2)=C1	REAL300004396150	1	46	0.0	-56.16	370.55	6.95	-49.21
O=C([O-])C1=CN(CC(=O)NCC2=CC=C(N3CCCCC3)[NH+]=C2)N=C1	REAL300004396151	1	46	0.0	-78.34	373.19	6.30	-72.04
O=C([O-])C=CC1=CC=C(C(=O)NCC2=CC=C(N3CCCCC3)[NH+]=C2)O1	REAL300004396152	1	47	0.0	-59.93	385.75	7.56	-52.37
O=C([O-])C1(C(=O)NCC2=CC=C(N3CCCCC3)[NH+]=C2)CC2(CCC2)C1	REAL300004396153	1	53	0.0	-47.78	402.13	8.85	-38.93
O=C([O-])COC1=CC=C(C(=O)NCC2=CC=C(N3CCCCC3)[NH+]=C2)C=C1	REAL300004396154	1	50	0.0	-69.76	397.20	8.26	-61.50
O=C([O-])CSCCC(=O)NCC1=CC=C(N2CCCCC2)[NH+]=C1	REAL300004396155	1	46	0.0	-66.79	376.03	7.17	-59.62
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CCCC(C(=O)[O-])C(=O)NCC1=CC=C(N2CCCCC2)[NH+]=C1	REAL300004396196	1	48	0.0	-45.67	367.31	7.26	-38.41
CC1=CC(C(=O)[O-])=CC=C1C(=O)NCC1=CC=C(N2CCCCC2)[NH+]=C1	REAL300004396197	1	49	0.0	-69.80	382.47	8.82	-60.98
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C[C@]1(C(=O)NCC2=CC=C(N3CCCCC3)[NH+]=C2)C[C@H]1C(=O)[O-]	REAL300004396209	1	46	0.0	-66.93	361.96	7.09	-59.84
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CC1CC1(C(=O)[O-])C(=O)NCC1=CC=C(N2CCCCC2)[NH+]=C1	REAL300004396216	1	46	0.0	-43.83	352.68	7.25	-36.58
O=C([O-])C1(C(=O)NCC2=CC=C(N3CCCCC3)[NH+]=C2)CC2(CCC2)C1	REAL300004396217	1	53	0.0	-47.78	402.13	8.85	-38.93
CN1N=CC(C(=O)[O-])=C1C(=O)NCC1=CC=C(N2CCCCC2)[NH+]=C1	REAL300004396218	1	46	0.0	-66.83	372.17	5.40	-61.43
O=C([O-])C1=CSC2=C1NC(C(=O)NCC1=CC=C(N3CCCCC3)[NH+]=C1)=C2	REAL300004396219	1	47	0.0	-58.66	391.37	6.97	-51.69
O=C([O-])C1=CC2=C(C=C(C(=O)NCC3=CC=C(N4CCCCC4)[NH+]=C3)N2)S1	REAL300004396220	1	47	0.0	-71.48	391.55	7.12	-64.36
O=C([O-])C1=COC2=C1NC(C(=O)NCC1=CC=C(N3CCCCC3)[NH+]=C1)=C2	REAL300004396221	1	47	0.0	-60.61	382.96	6.29	-54.32
CC1=C(C(=O)[O-])C=CC=C1C(=O)NCC1=CC=C(N2CCCCC2)[NH+]=C1	REAL300004396222	1	49	0.0	-76.70	376.60	8.71	-67.99
O=C([O-])C1=CC=C(C=CC(=O)NCC2=CC=C(N3CCCCC3)[NH+]=C2)C=N1	REAL300004396223	1	49	0.0	-75.22	396.49	7.39	-67.83
C=C1CCC1(C(=O)[O-])C(=O)NCC1=CC=C(N2CCCCC2)[NH+]=C1	REAL300004396224	1	47	0.0	-46.87	366.55	7.61	-39.26
O=C([O-])C1=CSC(C(=O)NCC2=CC=C(N3CCCCC3)[NH+]=C2)=C1	REAL300004396225	1	43	0.0	-74.09	359.66	7.15	-66.94
O=C([O-])[C@H]1[C@@H]2CC[C@@H](O2)[C@H]1C(=O)NCC1=CC=C(N2CCCCC2)[NH+]=C1	REAL300004396226	1	51	0.0	-57.58	386.80	6.59	-50.99
O=C([O-])C1=CC=CC2=C(C(=O)NCC3=CC=C(N4CCCCC4)[NH+]=C3)C=CC=C12	REAL300004396227	1	52	0.0	-76.95	402.44	10.21	-66.74
CC(C)[C@]1(C(=O)NCC2=CC=C(N3CCCCC3)[NH+]=C2)C[C@H]1C(=O)[O-]	REAL300004396228	1	52	0.0	-71.54	394.20	8.16	-63.38
CC1=CC(C(=O)[O-])=CC=C1CC(=O)NCC1=CC=C(N2CCCCC2)[NH+]=C1	REAL300004396229	1	52	0.0	-82.80	407.81	9.29	-73.51
O=C([O-])C1=CSC(CC(=O)NCC2=CC=C(N3CCCCC3)[NH+]=C2)=C1	REAL300004396230	1	46	0.0	-77.74	382.41	7.80	-69.94
O=C([O-])C1=CC=C(CC(=O)NCC2=CC=C(N3CCCCC3)[NH+]=C2)C=C1F	REAL300004396231	1	49	0.0	-84.54	395.66	8.85	-75.69
CC1(C)[C@H](C(=O)[O-])[C@@H]1C(=O)NCC1=CC=C(N2CCCCC2)[NH+]=C1	REAL300004396232	1	49	0.0	-59.07	373.12	7.68	-51.39
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O=C([O-])C1=CC=C(C(=O)NC2CC[NH+](C3CCCC3)CC2)C=C1	REAL300004396235	0	47	0.0	-75.54	351.58	8.98	-66.56
O=C([O-])COC1=CC=CC(C(=O)NC2CC[NH+](C3CCCC3)CC2)=C1	REAL300004396236	0	51	0.0	-81.30	382.67	9.25	-72.05
O=C([O-])C1=CC=CC(C(=O)NC2CC[NH+](C3CCCC3)CC2)=C1	REAL300004396237	0	47	0.0	-83.30	357.84	9.25	-74.05
O=C([O-])C1=CC=C(C(=O)NC2CC[NH+](C3CCCC3)CC2)S1	REAL300004396238	0	44	0.0	-67.93	350.40	8.43	-59.50
O=C([O-])C1=CC=CC(C(=O)NC2CC[NH+](C3CCCC3)CC2)=N1	REAL300004396239	0	46	0.0	-62.94	355.95	7.52	-55.42
CC(SC1=CC=CC=C1C(=O)NC1CC[NH+](C2CCCC2)CC1)C(=O)[O-]	REAL300004396240	0	54	0.0	-78.88	410.70	10.98	-67.90
CCOC1=CC(C(=O)NC2CC[NH+](C3CCCC3)CC2)=CC=C1OCC(=O)[O-]	REAL300004396241	0	58	0.0	-79.75	439.90	10.21	-69.54
O=C([O-])C1=CC=C(CCC(=O)NC2CC[NH+](C3CCCC3)CC2)C=C1	REAL300004396242	0	53	0.0	-78.78	397.65	10.46	-68.32
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CC1=C(C(=O)[O-])C=NN1C1=CC=C(C(=O)NC2CC[NH+](C3CCCC3)CC2)C=C1	REAL300004396247	0	57	0.0	-80.02	432.83	10.81	-69.21
O=C([O-])C1=NN(C2=CC=CC=C2)C(C(=O)NC2CC[NH+](C3CCCC3)CC2)=C1	REAL300004396248	0	54	0.0	-76.56	415.94	10.27	-66.29
O=C([O-])C1=CC=C(C(=O)NC2CC[NH+](C3CCCC3)CC2)O1	REAL300004396249	0	44	0.0	-63.70	344.27	7.63	-56.07
O=C([O-])C1=CC=CC=C1CCC(=O)NC1CC[NH+](C2CCCC2)CC1	REAL300004396250	0	53	0.0	-69.75	389.09	10.19	-59.56
CC1=CC(C(=O)NC2CC[NH+](C3CCCC3)CC2)=CC(C)=C1OCC(=O)[O-]	REAL300004396251	0	57	0.0	-76.56	432.93	11.09	-65.47
O=C([O-])C1=CC(CC(=O)NC2CC[NH+](C3CCCC3)CC2)=CC=C1	REAL300004396252	0	50	0.0	-80.36	382.51	9.90	-70.46
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O=C([O-])C1=CC=C(C(=O)NC2CC[NH+](C3CCCC3)CC2)C=N1	REAL300004396254	0	46	0.0	-74.87	353.71	7.46	-67.41
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CC(C)(CC(=O)[O-])CC(=O)NC1CC[NH+](C2CCCC2)CC1	REAL300004396256	0	52	0.0	-71.74	366.99	8.67	-63.07
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O=C([O-])C1=CN=C(C(=O)NC2CC[NH+](C3CCCC3)CC2)C=N1	REAL300004396258	0	45	0.0	-67.89	350.82	5.66	-62.23
O=C([O-])[C@H]1CC[C@H](C(=O)NC2CC[NH+](C3CCCC3)CC2)CC1	REAL300004396259	0	53	0.0	-74.41	377.72	9.22	-65.19
O=C([O-])C1CCC(C(=O)NC2CC[NH+](C3CCCC3)CC2)CC1	REAL300004396260	0	53	0.0	-73.56	383.97	9.48	-64.08
O=C([O-])C1=CC=C(CC(=O)NC2CC[NH+](C3CCCC3)CC2)C=C1	REAL300004396261	0	50	0.0	-84.84	376.26	9.65	-75.19
O=C([O-])C1=CN(CC(=O)NC2CC[NH+](C3CCCC3)CC2)N=N1	REAL300004396262	0	46	0.0	-85.06	359.65	5.90	-79.16
CC1=NC(C(=O)NC2CC[NH+](C3CCCC3)CC2)=CC=C1C(=O)[O-]	REAL300004396263	0	49	0.0	-65.37	371.48	8.02	-57.35
O=C([O-])C1=CC(Br)=CC(C(=O)NC2CC[NH+](C3CCCC3)CC2)=C1	REAL300004396264	0	47	0.0	-76.23	379.12	9.85	-66.38
O=C([O-])C1=CC=C(C(=O)NC2CC[NH+](C3CCCC3)CC2)C=C1	REAL300004396265	0	47	0.0	-75.54	351.58	8.98	-66.56
O=C([O-])[C@@H]1CC[C@H](C(=O)NC2CC[NH+](C3CCCC3)CC2)C1	REAL300004396266	0	50	0.0	-77.46	363.82	8.81	-68.65
O=C([O-])CC1=CC=CC(C(=O)NC2CC[NH+](C3CCCC3)CC2)=C1	REAL300004396267	0	50	0.0	-76.90	380.02	10.01	-66.89
O=C([O-])C1=CC=CC=C1C1=CC=CC=C1C(=O)NC1CC[NH+](C2CCCC2)CC1	REAL300004396268	0	57	0.0	-70.69	417.67	12.34	-58.35
O=C([O-])CC1=C(C(=O)NC2CC[NH+](C3CCCC3)CC2)C=CO1	REAL300004396269	0	47	0.0	-75.94	354.04	7.89	-68.05
CC1=COC(CC(=O)[O-])=C1C(=O)NC1CC[NH+](C2CCCC2)CC1	REAL300004396270	0	50	0.0	-75.69	380.88	8.52	-67.17
O=C([O-])C1=CC=NC(C(=O)NC2CC[NH+](C3CCCC3)CC2)=C1	REAL300004396271	0	46	0.0	-71.71	355.43	7.53	-64.18
O=C([O-])C12CC(C(=O)NC3CC[NH+](C4CCCC4)CC3)(C1)C2	REAL300004396272	0	48	0.0	-72.43	360.79	8.82	-63.61
O=C(CC1CCC(C(=O)[O-])CC1)NC1CC[NH+](C2CCCC2)CC1	REAL300004396273	0	56	0.0	-78.00	402.64	10.17	-67.83
O=C([O-])C12CCC(C(=O)NC3CC[NH+](C4CCCC4)CC3)(CC1)C2	REAL300004396274	0	54	0.0	-81.27	391.33	9.64	-71.63
O=C([O-])C12CCC(C(=O)NC3CC[NH+](C4CCCC4)CC3)(CC1)CC2	REAL300004396275	0	57	0.0	-76.89	395.15	9.89	-67.00
CC(C)(CC(=O)[O-])CC(=O)NC1CC[NH+](C2CCCC2)CC1	REAL300004396276	0	52	0.0	-71.74	366.99	8.67	-63.07
O=C([O-])C1=C2N=CC=C(C(=O)NC3CC[NH+](C4CCCC4)CC3)N2N=C1	REAL300004396277	0	49	0.0	-76.85	373.45	8.28	-68.57
O=C([O-])CC1=C(C(=O)NC2CC[NH+](C3CCCC3)CC2)NC2=CC=CC=C21	REAL300004396278	0	54	0.0	-80.49	409.99	9.95	-70.54
O=C([O-])C1=CC(C(=O)NC2CC[NH+](C3CCCC3)CC2)=NO1	REAL300004396279	0	43	0.0	-63.52	338.70	6.82	-56.70
O=C([O-])C1(C(=O)NC2CC[NH+](C3CCCC3)CC2)CCCC1	REAL300004396280	0	50	0.0	-57.75	362.00	8.91	-48.84
O=C([O-])C1=CC=C2CCCC(CC(=O)NC3CC[NH+](C4CCCC4)CC3)C2=C1	REAL300004396281	0	60	0.0	-72.95	430.36	11.87	-61.08
CC1=C(C(=O)NC2CC[NH+](C3CCCC3)CC2)C=C(C(=O)[O-])O1	REAL300004396282	0	47	0.0	-68.29	354.72	8.13	-60.16
CC1=C(C(=O)[O-])OC(C(=O)NC2CC[NH+](C3CCCC3)CC2)=C1	REAL300004396283	0	47	0.0	-64.12	362.18	8.21	-55.91
O=C([O-])C1=CN(CC(=O)NC2CC[NH+](C3CCCC3)CC2)N=C1	REAL300004396284	0	47	0.0	-82.60	358.35	7.12	-75.48
O=C([O-])C=CC1=CC=C(C(=O)NC2CC[NH+](C3CCCC3)CC2)O1	REAL300004396285	0	48	0.0	-67.49	371.14	8.57	-58.92
O=C([O-])C1(C(=O)NC2CC[NH+](C3CCCC3)CC2)CC2(CCC2)C1	REAL300004396286	0	54	0.0	-59.29	387.22	9.70	-49.59
O=C([O-])COC1=CC=C(C(=O)NC2CC[NH+](C3CCCC3)CC2)C=C1	REAL300004396287	0	51	0.0	-74.81	382.59	9.28	-65.53
O=C([O-])C1=NN(C2=CC=CC=C2)C(C(=O)NC2CC[NH+](C3CCCC3)CC2)C1	REAL300004396288	0	56	0.0	-82.76	425.96	9.80	-72.96
O=C([O-])CSCCC(=O)NC1CC[NH+](C2CCCC2)CC1	REAL300004396289	0	47	0.0	-70.91	367.66	8.43	-62.48
O=C([O-])C1=CC=C(C(=O)NC2CC[NH+](C3CCCC3)CC2)N=C1	REAL300004396290	0	46	0.0	-65.39	355.24	7.51	-57.88
CN1N=C(C(=O)[O-])C=C1C(=O)NC1CC[NH+](C2CCCC2)CC1	REAL300004396291	0	47	0.0	-73.29	358.65	6.92	-66.37
C[C@@H]1C[C@H](C(=O)NC2CC[NH+](C3CCCC3)CC2)O[C@H]1C(=O)[O-]	REAL300004396292	0	51	0.0	-80.19	373.95	8.49	-71.70
CC(C)(CCC(=O)[O-])C(=O)NC1CC[NH+](C2CCCC2)CC1	REAL300004396293	0	52	0.0	-78.25	369.56	8.54	-69.71
O=C([O-])CC1=CC=C(C(=O)NC2CC[NH+](C3CCCC3)CC2)C=C1	REAL300004396294	0	50	0.0	-71.93	373.77	9.75	-62.18
O=C([O-])C=CC1=CC=C(C(=O)NC2CC[NH+](C3CCCC3)CC2)C=C1	REAL300004396295	0	51	0.0	-76.60	383.66	10.27	-66.33
O=C(C=CC1=CC(C(=O)[O-])=CO1)NC1CC[NH+](C2CCCC2)CC1	REAL300004396296	0	48	0.0	-75.13	370.66	8.43	-66.70
O=C([O-])CCC1=CC=CC=C1C(=O)NC1CC[NH+](C2CCCC2)CC1	REAL300004396297	0	53	0.0	-76.77	392.57	10.75	-66.02
O=C([O-])C1=C(COCC(=O)NC2CC[NH+](C3CCCC3)CC2)OC=N1	REAL300004396298	0	50	0.0	-82.87	384.36	4.72	-78.15
O=C(C=CC1=CC=C(C(=O)[O-])O1)NC1CC[NH+](C2CCCC2)CC1	REAL300004396299	0	48	0.0	-70.99	378.44	9.05	-61.94
O=C([O-])[C@@H]1CC[C@H](C(=O)NC2CC[NH+](C3CCCC3)CC2)C1	REAL300004396300	0	50	0.0	-77.46	363.82	8.81	-68.65
CC1=CC=C(C(=O)NC2CC[NH+](C3CCCC3)CC2)C=C1C(=O)[O-]	REAL300004396301	0	50	0.0	-83.82	367.58	9.52	-74.30
O=C([O-])C1=CN=CC(C(=O)NC2CC[NH+](C3CCCC3)CC2)=C1	REAL300004396302	0	46	0.0	-76.92	346.75	7.18	-69.74
CC1=NC=C(C(=O)[O-])C=C1C(=O)NC1CC[NH+](C2CCCC2)CC1	REAL300004396303	0	49	0.0	-62.71	363.23	7.85	-54.86
O=C([O-])C1=NN(CC(=O)NC2CC[NH+](C3CCCC3)CC2)C=C1	REAL300004396304	0	47	0.0	-93.18	357.67	7.14	-86.04
O=C([O-])C1=NN(CCCC(=O)NC2CC[NH+](C3CCCC3)CC2)C=C1	REAL300004396305	0	53	0.0	-92.72	401.28	8.51	-84.21
O=C([O-])CC[C@@H]1CC[C@H](C(=O)NC2CC[NH+](C3CCCC3)CC2)O1	REAL300004396306	0	54	0.0	-80.40	400.91	9.17	-71.23
O=C(CC[C@@H]1C[C@H](C(=O)[O-])CO1)NC1CC[NH+](C2CCCC2)CC1	REAL300004396307	0	54	0.0	-74.41	394.39	7.77	-66.64
CC1=C(C(=O)NC2CC[NH+](C3CCCC3)CC2)OC(C(=O)[O-])=C1	REAL300004396308	0	47	0.0	-64.38	355.84	8.05	-56.33
O=C([O-])[C@H]1C2C=CC(CC2)[C@H]1C(=O)NC1CC[NH+](C2CCCC2)CC1	REAL300004396309	0	55	0.0	-54.55	386.17	10.52	-44.03
O=C([O-])[C@@H]1CCCC[C@@H]1C(=O)NC1CC[NH+](C2CCCC2)CC1	REAL300004396310	0	53	0.0	-73.68	372.16	9.78	-63.90
O=C(CN1CCCC(C(=O)[O-])C1)NC1CC[NH+](C2CCCC2)CC1	REAL300004396311	1	55	0.0	-71.63	397.02	7.29	-64.34
O=C([O-])C1(C(=O)NC2CC[NH+](C3CCCC3)CC2)CC1C1=CC=CC=C1	REAL300004396312	0	54	0.0	-56.74	391.55	11.03	-45.71
O=C([O-])CC1=C(C(=O)NC2CC[NH+](C3CCCC3)CC2)NC2=CC=CC=C21	REAL300004396313	0	54	0.0	-80.49	409.99	9.95	-70.54
O=C([O-])C1=CN(CC(=O)NC2CC[NH+](C3CCCC3)CC2)C2=CC=CC=C12	REAL300004396314	0	54	0.0	-93.95	409.61	11.10	-82.85
O=C([O-])C1CC12CC(C(=O)NC1CC[NH+](C3CCCC3)CC1)C2	REAL300004396315	0	51	0.0	-74.49	378.91	9.56	-64.93
CC(C)[C@@]1(C(=O)[O-])C[C@@H]1C(=O)NC1CC[NH+](C2CCCC2)CC1	REAL300004396316	0	53	0.0	-72.43	391.00	10.26	-62.17
CC1=CC=C(C(=O)[O-])C=C1C(=O)NC1CC[NH+](C2CCCC2)CC1	REAL300004396317	0	50	0.0	-64.26	367.48	9.65	-54.61
CC1(C(=O)[O-])CC(C(=O)NC2CC[NH+](C3CCCC3)CC2)C1	REAL300004396318	0	50	0.0	-67.64	360.75	8.39	-59.25
O=C([O-])C1=C(C(=O)NC2CC[NH+](C3CCCC3)CC2)C=CS1	REAL300004396319	0	44	0.0	-80.07	338.70	8.94	-71.13
O=C([O-])C1=NNC(C(=O)NC2CC[NH+](C3CCCC3)CC2)=C1	REAL300004396320	0	44	0.0	-79.79	335.45	5.40	-74.39
CC1=C(C(=O)[O-])C=NC=C1C(=O)NC1CC[NH+](C2CCCC2)CC1	REAL300004396321	0	49	0.0	-73.68	361.78	8.04	-65.64
CC1=CC(C(=O)[O-])=CC=C1C(=O)NC1CC[NH+](C2CCCC2)CC1	REAL300004396322	0	50	0.0	-74.95	373.84	9.92	-65.03
O=C([O-])C1=CC=C(C(=O)NC2CC[NH+](C3CCCC3)CC2)C(Cl)=C1	REAL300004396323	0	47	0.0	-74.23	364.08	9.49	-64.74
O=C([O-])C1CC2(C1)CC(C(=O)NC1CC[NH+](C3CCCC3)CC1)C2	REAL300004396324	0	54	0.0	-75.61	398.34	10.11	-65.50
COC1=CC(C(=O)[O-])=NC(C(=O)NC2CC[NH+](C3CCCC3)CC2)=C1	REAL300004396325	0	50	0.0	-61.10	379.44	6.57	-54.53
CN1C(C(=O)[O-])=CC=C1C(=O)NC1CC[NH+](C2CCCC2)CC1	REAL300004396326	0	48	0.0	-74.56	358.80	8.47	-66.09
O=C([O-])C1(C(=O)NC2CC[NH+](C3CCCC3)CC2)CC=CC1	REAL300004396327	0	48	0.0	-59.08	354.31	8.78	-50.30
O=C([O-])CCC1=CC=C(C(=O)NC2CC[NH+](C3CCCC3)CC2)C=C1	REAL300004396328	0	53	0.0	-74.07	395.17	10.56	-63.51
CC1=NNC(C(=O)NC2CC[NH+](C3CCCC3)CC2)=C1C(=O)[O-]	REAL300004396329	0	47	0.0	-77.03	347.13	6.80	-70.23
O=C([O-])CC1(CC(=O)NC2CC[NH+](C3CCCC3)CC2)CC1	REAL300004396330	0	50	0.0	-64.25	369.93	8.95	-55.30
O=C([O-])C1C(F)(F)C12CC(C(=O)NC1CC[NH+](C3CCCC3)CC1)C2	REAL300004396331	0	51	0.0	-72.84	391.91	9.74	-63.10
O=C([O-])C1=NC(C(=O)NC2CC[NH+](C3CCCC3)CC2)=CS1	REAL300004396332	0	43	0.0	-60.69	341.25	6.13	-54.56
CC1=C(C(=O)NC2CC[NH+](C3CCCC3)CC2)C=C(C(=O)[O-])S1	REAL300004396333	0	47	0.0	-64.92	367.09	9.09	-55.83
O=C([O-])C1=CC2=C(S1)SC(C(=O)NC1CC[NH+](C3CCCC3)CC1)=C2	REAL300004396334	0	47	0.0	-76.08	381.40	9.56	-66.52
COC1=CC(C(=O)[O-])=C(Cl)C(C(=O)NC2CC[NH+](C3CCCC3)CC2)=C1	REAL300004396335	0	51	0.0	-77.60	389.30	8.67	-68.93
CC1=C(C(=O)[O-])C=CC(F)=C1C(=O)NC1CC[NH+](C2CCCC2)CC1	REAL300004396336	0	50	0.0	-66.79	385.62	9.62	-57.17
O=C([O-])C1=C2C=C(C(=O)NC3CC[NH+](C4CCCC4)CC3)SC2=CC=C1	REAL300004396337	0	50	0.0	-81.43	391.29	10.54	-70.89
O=C([O-])C1=NC=CC=C1CCC(=O)NC1CC[NH+](C2CCCC2)CC1	REAL300004396338	0	52	0.0	-74.60	385.16	8.43	-66.17
O=C([O-])C12CC(C(=O)NC3CC[NH+](C4CCCC4)CC3)(C1)OC2	REAL300004396339	0	49	0.0	-67.89	367.69	6.82	-61.07
O=C([O-])C1=CC=C(/C=C/C(=O)NC2CC[NH+](C3CCCC3)CC2)C=C1	REAL300004396340	0	51	0.0	-78.74	386.10	10.16	-68.58
O=C([O-])C1(C(=O)NC2CC[NH+](C3CCCC3)CC2)CC2(CCC2)C1	REAL300004396341	0	54	0.0	-59.29	387.22	9.70	-49.59
CN1N=CC(C(=O)[O-])=C1C(=O)NC1CC[NH+](C2CCCC2)CC1	REAL300004396342	0	47	0.0	-73.02	357.96	6.42	-66.60
O=C([O-])C1=CSC2=C1NC(C(=O)NC1CC[NH+](C3CCCC3)CC1)=C2	REAL300004396343	0	48	0.0	-66.38	376.76	7.99	-58.39
O=C([O-])C1=CC2=C(C=C(C(=O)NC3CC[NH+](C4CCCC4)CC3)N2)S1	REAL300004396344	0	48	0.0	-76.27	383.19	8.40	-67.87
O=C([O-])C1=COC2=C1NC(C(=O)NC1CC[NH+](C3CCCC3)CC1)=C2	REAL300004396345	0	48	0.0	-67.99	368.12	7.13	-60.86
CC1=C(C(=O)[O-])C=CC=C1C(=O)NC1CC[NH+](C2CCCC2)CC1	REAL300004396346	0	50	0.0	-81.66	361.79	9.55	-72.11
O=C([O-])C1=CC=C(C=CC(=O)NC2CC[NH+](C3CCCC3)CC2)C=N1	REAL300004396347	0	50	0.0	-79.50	388.13	8.65	-70.85
C=C1CCC1(C(=O)[O-])C(=O)NC1CC[NH+](C2CCCC2)CC1	REAL300004396348	0	48	0.0	-58.47	351.91	8.42	-50.05
O=C([O-])C1=CSC(C(=O)NC2CC[NH+](C3CCCC3)CC2)=C1	REAL300004396349	0	44	0.0	-78.43	351.05	8.25	-70.18
O=C([O-])[C@H]1[C@@H]2CC[C@@H](O2)[C@H]1C(=O)NC1CC[NH+](C2CCCC2)CC1	REAL300004396350	0	52	0.0	-66.82	376.17	7.77	-59.05
O=C([O-])C1=CC=CC2=C(C(=O)NC3CC[NH+](C4CCCC4)CC3)C=CC=C12	REAL300004396351	0	53	0.0	-81.98	387.66	11.07	-70.91
CC(C)[C@]1(C(=O)NC2CC[NH+](C3CCCC3)CC2)C[C@H]1C(=O)[O-]	REAL300004396352	0	53	0.0	-73.96	384.91	9.39	-64.57
CC1=CC(C(=O)[O-])=CC=C1CC(=O)NC1CC[NH+](C2CCCC2)CC1	REAL300004396353	0	53	0.0	-84.89	399.21	10.38	-74.51
O=C([O-])C1=CSC(CC(=O)NC2CC[NH+](C3CCCC3)CC2)=C1	REAL300004396354	0	47	0.0	-80.00	374.05	9.05	-70.95
O=C([O-])C1=CC=C(CC(=O)NC2CC[NH+](C3CCCC3)CC2)C=C1F	REAL300004396355	0	50	0.0	-87.74	380.81	9.67	-78.07
CC1(C)[C@H](C(=O)[O-])[C@@H]1C(=O)NC1CC[NH+](C2CCCC2)CC1	REAL300004396356	0	50	0.0	-66.89	362.78	8.79	-58.10
O=C([O-])C1=C2CCCCC2=C(C(=O)NC2CC[NH+](C3CCCC3)CC2)S1	REAL300004396357	0	54	0.0	-69.33	400.59	10.52	-58.81
O=C([O-])C12CCC(C(=O)NC3CC[NH+](C4CCCC4)CC3)(CC1)CC2	REAL300004396358	0	57	0.0	-76.89	395.15	9.89	-67.00
O=C([O-])C1CCC[N@H+](CC(=O)NC2=CC=CC(Cl)=C2N2C=CC=N2)C1	REAL300004396428	0	44	0.0	-51.41	355.91	9.49	-41.92
O=C([O-])C1CCC[N@@H+](CC(=O)NC2=CC=CC(Cl)=C2N2C=CC=N2)C1	REAL300004396428	1	44	0.0	-54.35	361.18	9.51	-44.84
O=C([O-])C1CCC[N@H+](CC(=O)NC2=CC=CN=C2N2C=CC=N2)C1	REAL300004396531	1	43	0.0	-49.45	336.62	8.41	-41.04
O=C([O-])C1CCC[N@@H+](CC(=O)NC2=CC=CN=C2N2C=CC=N2)C1	REAL300004396531	1	43	0.0	-47.88	335.78	7.98	-39.90
O=C([O-])C1CCC[N@H+](CC(=O)NCC2=CC=NC(N3C=CC=N3)=C2)C1	REAL300004396647	0	46	0.0	-54.66	372.31	7.93	-46.73
O=C([O-])C1CCC[N@@H+](CC(=O)NCC2=CC=NC(N3C=CC=N3)=C2)C1	REAL300004396647	1	46	0.0	-53.67	366.10	7.91	-45.76
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CC(CN1CC[NH+](C)CC1)NC(=O)C1=CC=CC(C(=O)[O-])=C1	REAL300004398725	0	45	0.0	-82.06	351.98	5.99	-76.07
CC(CN1CC[NH+](C)CC1)NC(=O)C1=CC=C(C(=O)[O-])S1	REAL300004398726	0	42	0.0	-65.28	346.27	5.15	-60.13
CC(CN1CC[NH+](C)CC1)NC(=O)C1=CC=CC(C(=O)[O-])=N1	REAL300004398727	0	44	0.0	-60.80	350.62	4.31	-56.49
CC(CN1CC[NH+](C)CC1)NC(=O)C1=CC=CC=C1SC(C)C(=O)[O-]	REAL300004398728	0	52	0.0	-81.58	404.54	7.75	-73.83
CCOC1=CC(C(=O)NC(C)CN2CC[NH+](C)CC2)=CC=C1OCC(=O)[O-]	REAL300004398729	0	56	0.0	-76.79	434.04	6.95	-69.84
CC(CN1CC[NH+](C)CC1)NC(=O)CCC1=CC=C(C(=O)[O-])C=C1	REAL300004398730	0	51	0.0	-76.93	398.05	7.46	-69.47
CC(C[NH+]1CCN(C)CC1)NC(=O)CCC1=CC=C(C(=O)[O-])C=C1	REAL300004398730	1	51	0.0	-79.78	395.90	7.47	-72.31
CC(CN1CC[NH+](C)CC1)NC(=O)C1=CC=NC(C(=O)[O-])=C1	REAL300004398731	0	44	0.0	-83.81	348.06	4.22	-79.59
CC(CN1CC[NH+](C)CC1)NC(=O)C=CC1=CC=C(C(=O)[O-])C=C1	REAL300004398732	0	49	0.0	-76.17	386.49	7.18	-68.99
CC(C[NH+]1CCN(C)CC1)NC(=O)C=CC1=CC=C(C(=O)[O-])C=C1	REAL300004398732	1	49	0.0	-79.94	384.34	7.17	-72.77
CC(CN1CC[NH+](C)CC1)NC(=O)CNS(=O)(=O)C1=CC=C(C(=O)[O-])C=C1	REAL300004398733	0	53	0.0	-70.84	430.70	2.36	-68.48
CC(C[NH+]1CCN(C)CC1)NC(=O)CNS(=O)(=O)C1=CC=C(C(=O)[O-])C=C1	REAL300004398733	1	53	0.0	-77.36	428.56	2.37	-74.99
CC(CN1CC[NH+](C)CC1)NC(=O)C1=CC(C(=O)[O-])=CC([N+](=O)[O-])=C1	REAL300004398734	0	47	0.0	-71.94	380.13	6.65	-65.29
CC(CN1CC[NH+](C)CC1)NC(=O)C1=CC(C(=O)[O-])=CC([N+](=O)[O-])=C1	REAL300004398735	0	47	0.0	-71.94	380.13	6.65	-65.29
CC1=C(C(=O)[O-])C=NN1C1=CC=C(C(=O)NC(C)CN2CC[NH+](C)CC2)C=C1	REAL300004398736	0	55	0.0	-77.60	426.49	7.50	-70.10
CC(CN1CC[NH+](C)CC1)NC(=O)C1=CC(C(=O)[O-])=NN1C1=CC=CC=C1	REAL300004398737	0	52	0.0	-87.47	397.67	8.31	-79.16
CC(CN1CC[NH+](C)CC1)NC(=O)CCC1=CC=CC=C1C(=O)[O-]	REAL300004398738	0	51	0.0	-59.29	387.10	7.18	-52.11
CC(C[NH+]1CCN(C)CC1)NC(=O)CCC1=CC=CC=C1C(=O)[O-]	REAL300004398738	1	51	0.0	-61.90	387.19	7.24	-54.66
CC1=CC(C(=O)NC(C)CN2CC[NH+](C)CC2)=CC(C)=C1OCC(=O)[O-]	REAL300004398739	0	55	0.0	-74.36	427.53	7.87	-66.49
CC(CN1CC[NH+](C)CC1)NC(=O)CC1=CC=CC(C(=O)[O-])=C1	REAL300004398740	0	48	0.0	-87.08	376.16	6.60	-80.48
CC(C[NH+]1CCN(C)CC1)NC(=O)CC1=CC=CC(C(=O)[O-])=C1	REAL300004398740	1	48	0.0	-86.83	374.50	6.65	-80.18
CC(CN1CC[NH+](C)CC1)NC(=O)C1CCCC(C(=O)[O-])C1	REAL300004398741	0	51	0.0	-82.31	371.57	6.07	-76.24
CC(CN1CC[NH+](C)CC1)NC(=O)C1=CC=C(C(=O)[O-])N=C1	REAL300004398742	0	44	0.0	-70.98	347.85	4.20	-66.78
CC(CN1CC[NH+](C)CC1)NC(=O)C1=CC=C(C(=O)[O-])C=N1	REAL300004398743	0	44	0.0	-62.03	347.09	4.25	-57.78
CC(CN1CC[NH+](C)CC1)NC(=O)C1=CC=C(C(=O)[O-])C=C1F	REAL300004398744	0	45	0.0	-72.20	356.01	6.00	-66.20
CC(CN1CC[NH+](C)CC1)NC(=O)C1=CN=C(C(=O)[O-])C=N1	REAL300004398745	0	43	0.0	-64.12	342.66	2.38	-61.74
CC(CN1CC[NH+](C)CC1)NC(=O)[C@H]1CC[C@H](C(=O)[O-])CC1	REAL300004398746	0	51	0.0	-72.37	378.09	6.21	-66.16
CC(CN1CC[NH+](C)CC1)NC(=O)C1CCC(C(=O)[O-])CC1	REAL300004398747	0	51	0.0	-72.64	377.61	6.16	-66.48
CC(CN1CC[NH+](C)CC1)NC(=O)CC1=CC=C(C(=O)[O-])C=C1	REAL300004398748	0	48	0.0	-83.17	374.35	6.64	-76.53
CC(C[NH+]1CCN(C)CC1)NC(=O)CC1=CC=C(C(=O)[O-])C=C1	REAL300004398748	1	48	0.0	-87.60	374.60	6.68	-80.92
CC(CN1CC[NH+](C)CC1)NC(=O)CN1C=C(C(=O)[O-])N=N1	REAL300004398749	0	44	0.0	-85.22	353.30	2.58	-82.64
CC1=NC(C(=O)NC(C)CN2CC[NH+](C)CC2)=CC=C1C(=O)[O-]	REAL300004398750	0	47	0.0	-62.95	365.65	4.77	-58.18
CC(CN1CC[NH+](C)CC1)NC(=O)C1=CC(Br)=CC(C(=O)[O-])=C1	REAL300004398751	0	45	0.0	-75.22	372.77	6.54	-68.68
CC(CN1CC[NH+](C)CC1)NC(=O)C1=CC=C(C(=O)[O-])C=C1	REAL300004398752	0	45	0.0	-71.80	351.48	5.93	-65.87
CC(CN1CC[NH+](C)CC1)NC(=O)C1=CC=CC(CC(=O)[O-])=C1	REAL300004398753	0	48	0.0	-71.42	371.87	6.73	-64.69
CC(CN1CC[NH+](C)CC1)NC(=O)C1=CC=CC=C1C1=CC=CC=C1C(=O)[O-]	REAL300004398754	0	55	0.0	-80.25	418.01	9.35	-70.90
CC(C[NH+]1CCN(C)CC1)NC(=O)C1=CC=CC=C1C1=CC=CC=C1C(=O)[O-]	REAL300004398754	1	55	0.0	-63.05	416.08	9.33	-53.72
CC(CN1CC[NH+](C)CC1)NC(=O)C1=C(CC(=O)[O-])OC=C1	REAL300004398755	0	45	0.0	-79.15	354.43	4.89	-74.26
CC1=COC(CC(=O)[O-])=C1C(=O)NC(C)CN1CC[NH+](C)CC1	REAL300004398756	0	48	0.0	-81.24	381.74	5.57	-75.67
CC(CN1CC[NH+](C)CC1)NC(=O)C1=CC(C(=O)[O-])=CC=N1	REAL300004398757	0	44	0.0	-69.57	347.28	4.27	-65.30
CC(CN1CC[NH+](C)CC1)NC(=O)CC1CCC(C(=O)[O-])CC1	REAL300004398758	0	54	0.0	-77.75	394.49	6.90	-70.85
CC(C[NH+]1CCN(C)CC1)NC(=O)CC1CCC(C(=O)[O-])CC1	REAL300004398758	1	54	0.0	-73.53	387.48	6.73	-66.80
CC(CN1CC[NH+](C)CC1)NC(=O)C12CCC(C(=O)[O-])(CC1)C2	REAL300004398759	0	52	0.0	-80.50	385.94	6.37	-74.13
CC(CN1CC[NH+](C)CC1)NC(=O)C12CCC(C(=O)[O-])(CC1)CC2	REAL300004398760	0	55	0.0	-73.96	395.54	6.87	-67.09
CC(CN1CC[NH+](C)CC1)NC(=O)C1=CC=NC2=C(C(=O)[O-])C=NN21	REAL300004398761	0	47	0.0	-73.44	373.35	5.24	-68.20
CC(CN1CC[NH+](C)CC1)NC(=O)C1=C(CC(=O)[O-])C2=CC=CC=C2N1	REAL300004398762	0	52	0.0	-74.85	401.83	6.68	-68.17
CC(CN1CC[NH+](C)CC1)NC(=O)CC1CCCC2=CC=C(C(=O)[O-])C=C21	REAL300004398763	0	58	0.0	-66.10	430.88	8.88	-57.22
CC(C[NH+]1CCN(C)CC1)NC(=O)CC1CCCC2=CC=C(C(=O)[O-])C=C21	REAL300004398763	1	58	0.0	-73.97	428.91	8.88	-65.09
CC1=C(C(=O)NC(C)CN2CC[NH+](C)CC2)C=C(C(=O)[O-])O1	REAL300004398764	0	45	0.0	-64.10	352.81	5.12	-58.98
CC1=C(C(=O)[O-])OC(C(=O)NC(C)CN2CC[NH+](C)CC2)=C1	REAL300004398765	0	45	0.0	-60.64	354.03	4.95	-55.69
CC(CN1CC[NH+](C)CC1)NC(=O)CN1C=C(C(=O)[O-])C=N1	REAL300004398766	0	45	0.0	-79.44	356.43	4.11	-75.33
CC(CN1CC[NH+](C)CC1)NC(=O)C1=CC=C(C=CC(=O)[O-])O1	REAL300004398767	0	46	0.0	-63.99	369.23	5.55	-58.44
CC(CN1CC[NH+](C)CC1)NC(=O)C1(C(=O)[O-])CC2(CCC2)C1	REAL300004398768	0	52	0.0	-62.99	383.53	6.73	-56.26
CC(CN1CC[NH+](C)CC1)NC(=O)C1=CC=C(OCC(=O)[O-])C=C1	REAL300004398769	0	49	0.0	-72.10	382.49	6.22	-65.88
CC(CN1CC[NH+](C)CC1)NC(=O)C1CC(C(=O)[O-])=NN1C1=CC=CC=C1	REAL300004398770	0	54	0.0	-73.79	419.63	6.48	-67.31
CC(CN1CC[NH+](C)CC1)NC(=O)CCSCC(=O)[O-]	REAL300004398771	0	45	0.0	-68.73	359.51	5.15	-63.58
CC(C[NH+]1CCN(C)CC1)NC(=O)CCSCC(=O)[O-]	REAL300004398771	1	45	0.0	-72.08	359.66	5.17	-66.91
CC(CN1CC[NH+](C)CC1)NC(=O)C1=CC=C(C(=O)[O-])C=N1	REAL300004398772	0	44	0.0	-62.03	347.09	4.25	-57.78
CC(CN1CC[NH+](C)CC1)NC(=O)C1=CC(C(=O)[O-])=NN1C	REAL300004398773	0	45	0.0	-68.90	354.07	3.64	-65.26
CC(CN1CC[NH+](C)CC1)NC(=O)[C@H]1C[C@@H](C)[C@H](C(=O)[O-])O1	REAL300004398774	0	49	0.0	-75.58	374.35	5.49	-70.09
CC(CN1CC[NH+](C)CC1)NC(=O)C1=CC=C(CC(=O)[O-])C=C1	REAL300004398775	0	48	0.0	-71.45	373.67	6.71	-64.74
CC(CN1CC[NH+](C)CC1)NC(=O)C1=CC=C(C=CC(=O)[O-])C=C1	REAL300004398776	0	49	0.0	-73.56	383.56	7.23	-66.33
CC(CN1CC[NH+](C)CC1)NC(=O)C=CC1=CC(C(=O)[O-])=CO1	REAL300004398777	0	46	0.0	-71.80	368.75	5.43	-66.37
CC(C[NH+]1CCN(C)CC1)NC(=O)C=CC1=CC(C(=O)[O-])=CO1	REAL300004398777	1	46	0.0	-75.54	369.00	5.45	-70.09
CC(CN1CC[NH+](C)CC1)NC(=O)C1=CC=CC=C1CCC(=O)[O-]	REAL300004398778	0	51	0.0	-79.97	387.34	7.53	-72.44
CC(CN1CC[NH+](C)CC1)NC(=O)COCC1=C(C(=O)[O-])N=CO1	REAL300004398779	0	48	0.0	-86.26	384.76	1.73	-84.53
CC(CN1CC[NH+](C)CC1)NC(=O)C=CC1=CC=C(C(=O)[O-])O1	REAL300004398780	0	46	0.0	-67.55	370.28	5.77	-61.78
CC(C[NH+]1CCN(C)CC1)NC(=O)C=CC1=CC=C(C(=O)[O-])O1	REAL300004398780	1	46	0.0	-69.58	370.53	5.81	-63.77
CC1=CC=C(C(=O)NC(C)CN2CC[NH+](C)CC2)C=C1C(=O)[O-]	REAL300004398781	0	48	0.0	-81.65	367.96	6.52	-75.13
CC(CN1CC[NH+](C)CC1)NC(=O)C1=CN=CC(C(=O)[O-])=C1	REAL300004398782	0	44	0.0	-73.62	347.14	4.18	-69.44
CC1=NC=C(C(=O)[O-])C=C1C(=O)NC(C)CN1CC[NH+](C)CC1	REAL300004398783	0	47	0.0	-59.94	362.93	4.72	-55.22
CC(CN1CC[NH+](C)CC1)NC(=O)CN1C=CC(C(=O)[O-])=N1	REAL300004398784	0	45	0.0	-96.69	358.51	4.19	-92.50
CC(CN1CC[NH+](C)CC1)NC(=O)CCCN1C=CC(C(=O)[O-])=N1	REAL300004398785	0	51	0.0	-90.87	401.17	5.47	-85.40
CC(C[NH+]1CCN(C)CC1)NC(=O)CCCN1C=CC(C(=O)[O-])=N1	REAL300004398785	1	51	0.0	-93.25	399.51	5.52	-87.73
CC(CN1CC[NH+](C)CC1)NC(=O)[C@H]1CC[C@@H](CCC(=O)[O-])O1	REAL300004398786	0	52	0.0	-81.90	395.66	5.92	-75.98
CC(CN1CC[NH+](C)CC1)NC(=O)CC[C@@H]1C[C@H](C(=O)[O-])CO1	REAL300004398787	0	52	0.0	-71.25	394.78	4.78	-66.47
CC(C[NH+]1CCN(C)CC1)NC(=O)CC[C@@H]1C[C@H](C(=O)[O-])CO1	REAL300004398787	1	52	0.0	-75.94	392.73	4.79	-71.15
CC1=C(C(=O)NC(C)CN2CC[NH+](C)CC2)OC(C(=O)[O-])=C1	REAL300004398788	0	45	0.0	-60.63	353.92	5.05	-55.58
CC(CN1CC[NH+](C)CC1)NC(=O)[C@@H]1C2C=CC(CC2)[C@@H]1C(=O)[O-]	REAL300004398789	0	53	0.0	-59.21	374.18	7.22	-51.99
CC(CN1CC[NH+](C)CC1)NC(=O)[C@H]1CCCC[C@H]1C(=O)[O-]	REAL300004398790	0	51	0.0	-84.51	368.00	6.51	-78.00
CC(CN1CCN(C)CC1)NC(=O)C[N@@H+]1CCCC(C(=O)[O-])C1	REAL300004398791	1	53	0.0	-46.23	390.68	3.90	-42.33
CC(CN1CCN(C)CC1)NC(=O)C[N@H+]1CCCC(C(=O)[O-])C1	REAL300004398791	1	53	0.0	-46.32	384.67	3.86	-42.46
CC(CN1CC[NH+](C)CC1)NC(=O)C1(C(=O)[O-])CC1C1=CC=CC=C1	REAL300004398792	0	52	0.0	-57.09	391.91	7.80	-49.29
CC(CN1CC[NH+](C)CC1)NC(=O)C1=C(CC(=O)[O-])C2=CC=CC=C2N1	REAL300004398793	0	52	0.0	-74.85	401.83	6.68	-68.17
CC(CN1CC[NH+](C)CC1)NC(=O)CN1C=C(C(=O)[O-])C2=CC=CC=C21	REAL300004398794	0	52	0.0	-96.68	407.69	8.09	-88.59
CC(CN1CC[NH+](C)CC1)NC(=O)C1CC2(CC2C(=O)[O-])C1	REAL300004398795	0	49	0.0	-70.36	372.56	6.26	-64.10
CC(C)[C@@]1(C(=O)[O-])C[C@@H]1C(=O)NC(C)CN1CC[NH+](C)CC1	REAL300004398796	0	51	0.0	-66.60	385.23	7.02	-59.58
CC1=CC=C(C(=O)[O-])C=C1C(=O)NC(C)CN1CC[NH+](C)CC1	REAL300004398797	0	48	0.0	-60.37	365.72	6.64	-53.73
CC(CN1CC[NH+](C)CC1)NC(=O)C1=C(C(=O)[O-])SC=C1	REAL300004398798	0	42	0.0	-81.37	338.55	5.90	-75.47
CC1=C(C(=O)[O-])C=NC=C1C(=O)NC(C)CN1CC[NH+](C)CC1	REAL300004398799	0	47	0.0	-71.78	357.63	4.76	-67.02
CC1=CC(C(=O)[O-])=CC=C1C(=O)NC(C)CN1CC[NH+](C)CC1	REAL300004398800	0	48	0.0	-70.55	365.71	6.64	-63.91
CC(CN1CC[NH+](C)CC1)NC(=O)C1=CC=C(C(=O)[O-])C=C1Cl	REAL300004398801	0	45	0.0	-70.61	363.97	6.43	-64.18
CC(CN1CC[NH+](C)CC1)NC(=O)C1CC2(CC(C(=O)[O-])C2)C1	REAL300004398802	0	52	0.0	-74.84	393.39	6.88	-67.96
COC1=CC(C(=O)[O-])=NC(C(=O)NC(C)CN2CC[NH+](C)CC2)=C1	REAL300004398803	0	48	0.0	-58.83	379.83	3.59	-55.24
CC(CN1CC[NH+](C)CC1)NC(=O)C1=CC=C(C(=O)[O-])N1C	REAL300004398804	0	46	0.0	-72.80	354.53	5.15	-67.65
CC(CN1CC[NH+](C)CC1)NC(=O)C1=CC=C(CCC(=O)[O-])C=C1	REAL300004398805	0	51	0.0	-72.21	395.07	7.51	-64.70
CC1=NNC(C(=O)NC(C)CN2CC[NH+](C)CC2)=C1C(=O)[O-]	REAL300004398806	0	45	0.0	-76.16	347.51	3.80	-72.36
CC(CN1CC[NH+](C)CC1)NC(=O)C1CC2(C1)C(C(=O)[O-])C2(F)F	REAL300004398807	0	49	0.0	-73.30	383.75	6.46	-66.84
CC(CN1CC[NH+](C)CC1)NC(=O)C1=CSC(C(=O)[O-])=N1	REAL300004398808	0	41	0.0	-58.31	341.64	3.13	-55.18
CC1=C(C(=O)NC(C)CN2CC[NH+](C)CC2)C=C(C(=O)[O-])S1	REAL300004398809	0	45	0.0	-62.05	362.40	5.83	-56.22
CC(CN1CC[NH+](C)CC1)NC(=O)C1=CC2=C(SC(C(=O)[O-])=C2)S1	REAL300004398810	0	45	0.0	-73.30	381.78	6.57	-66.73
COC1=CC(C(=O)[O-])=C(Cl)C(C(=O)NC(C)CN2CC[NH+](C)CC2)=C1	REAL300004398811	0	49	0.0	-74.92	389.69	5.67	-69.25
CC1=C(C(=O)[O-])C=CC(F)=C1C(=O)NC(C)CN1CC[NH+](C)CC1	REAL300004398812	0	48	0.0	-61.31	380.59	6.46	-54.85
CC(CN1CC[NH+](C)CC1)NC(=O)C1=CC2=C(C(=O)[O-])C=CC=C2S1	REAL300004398813	0	48	0.0	-82.15	387.14	7.25	-74.90
CC(CN1CC[NH+](C)CC1)NC(=O)CCC1=CC=CN=C1C(=O)[O-]	REAL300004398814	0	50	0.0	-80.66	383.25	5.43	-75.23
CC(C[NH+]1CCN(C)CC1)NC(=O)CCC1=CC=CN=C1C(=O)[O-]	REAL300004398814	1	50	0.0	-65.78	382.94	5.47	-60.31
CC(CN1CC[NH+](C)CC1)NC(=O)C12CC(C(=O)[O-])(C1)CO2	REAL300004398815	0	47	0.0	-65.83	363.26	3.52	-62.31
CC(CN1CC[NH+](C)CC1)NC(=O)/C=C/C1=CC=C(C(=O)[O-])C=C1	REAL300004398816	0	49	0.0	-76.13	386.50	7.18	-68.95
CC(C[NH+]1CCN(C)CC1)NC(=O)/C=C/C1=CC=C(C(=O)[O-])C=C1	REAL300004398816	1	49	0.0	-79.95	384.35	7.17	-72.78
CC(CN1CC[NH+](C)CC1)NC(=O)C1(C(=O)[O-])CC2(CCC2)C1	REAL300004398817	0	52	0.0	-62.99	383.53	6.73	-56.26
CC(CN1CC[NH+](C)CC1)NC(=O)C1=C(C(=O)[O-])C=NN1C	REAL300004398818	0	45	0.0	-80.42	355.45	3.38	-77.04
CC(CN1CC[NH+](C)CC1)NC(=O)C1=CC2=C(N1)C(C(=O)[O-])=CS2	REAL300004398819	0	46	0.0	-62.44	374.85	4.99	-57.45
CC(CN1CC[NH+](C)CC1)NC(=O)C1=CC2=C(C=C(C(=O)[O-])S2)N1	REAL300004398820	0	46	0.0	-72.89	376.84	5.08	-67.81
CC(CN1CC[NH+](C)CC1)NC(=O)C1=CC2=C(N1)C(C(=O)[O-])=CO2	REAL300004398821	0	46	0.0	-64.06	368.50	4.13	-59.93
CC1=C(C(=O)[O-])C=CC=C1C(=O)NC(C)CN1CC[NH+](C)CC1	REAL300004398822	0	48	0.0	-78.18	362.13	6.54	-71.64
CC(CN1CC[NH+](C)CC1)NC(=O)C=CC1=CC=C(C(=O)[O-])N=C1	REAL300004398823	0	48	0.0	-76.54	379.97	5.38	-71.16
CC(C[NH+]1CCN(C)CC1)NC(=O)C=CC1=CC=C(C(=O)[O-])N=C1	REAL300004398823	1	48	0.0	-81.00	380.12	5.40	-75.60
CC(CN1CC[NH+](C)CC1)NC(=O)C1=CC(C(=O)[O-])=CS1	REAL300004398824	0	42	0.0	-77.27	345.19	5.00	-72.27
CC(CN1CC[NH+](C)CC1)NC(=O)[C@@H]1[C@H]2CC[C@H](O2)[C@@H]1C(=O)[O-]	REAL300004398825	0	50	0.0	-80.14	372.38	4.70	-75.44
CC(CN1CC[NH+](C)CC1)NC(=O)C1=CC=CC2=C(C(=O)[O-])C=CC=C12	REAL300004398826	0	51	0.0	-77.27	387.98	8.06	-69.21
CC(C[NH+]1CCN(C)CC1)NC(=O)C1=CC=CC2=C(C(=O)[O-])C=CC=C12	REAL300004398826	1	51	0.0	-83.81	386.03	8.10	-75.71
CC(C)[C@]1(C(=O)NC(C)CN2CC[NH+](C)CC2)C[C@H]1C(=O)[O-]	REAL300004398827	0	51	0.0	-70.16	373.84	6.32	-63.84
CC1=CC(C(=O)[O-])=CC=C1CC(=O)NC(C)CN1CC[NH+](C)CC1	REAL300004398828	0	51	0.0	-85.24	393.34	7.13	-78.11
CC1=CC(C(=O)[O-])=CC=C1CC(=O)NC(C)C[NH+]1CCN(C)CC1	REAL300004398828	1	51	0.0	-89.85	391.31	7.15	-82.70
CC(CN1CC[NH+](C)CC1)NC(=O)CC1=CC(C(=O)[O-])=CS1	REAL300004398829	0	45	0.0	-78.01	368.65	5.84	-72.17
CC(C[NH+]1CCN(C)CC1)NC(=O)CC1=CC(C(=O)[O-])=CS1	REAL300004398829	1	45	0.0	-85.41	366.05	5.80	-79.61
CC(CN1CC[NH+](C)CC1)NC(=O)CC1=CC=C(C(=O)[O-])C(F)=C1	REAL300004398830	0	48	0.0	-86.75	381.65	6.72	-80.03
CC(C[NH+]1CCN(C)CC1)NC(=O)CC1=CC=C(C(=O)[O-])C(F)=C1	REAL300004398830	1	48	0.0	-91.47	379.04	6.70	-84.77
CC(CN1CC[NH+](C)CC1)NC(=O)C1=C2CCCCC2=C(C(=O)[O-])S1	REAL300004398831	0	52	0.0	-65.21	398.68	7.50	-57.71
CC(CN1CC[NH+](C)CC1)NC(=O)C12CCC(C(=O)[O-])(CC1)CC2	REAL300004398832	0	55	0.0	-73.96	395.54	6.87	-67.09
CN(CCN1CCOCC1)C(=O)C[N@@H+]1CCCC(C(=O)[O-])C1	REAL300004398876	0	49	0.0	-48.50	363.33	4.95	-43.55
CN(CCN1CCOCC1)C(=O)C[N@H+]1CCCC(C(=O)[O-])C1	REAL300004398876	1	49	0.0	-45.24	355.86	4.51	-40.73
COCCC[NH+]1CCC(NC(=O)C2=CC=C(C(=O)[O-])C=C2)CC1	REAL300004398908	0	47	0.0	-79.40	368.49	7.17	-72.23
COCCC[NH+]1CCC(NC(=O)C2=CC=CC(OCC(=O)[O-])=C2)CC1	REAL300004398909	0	51	0.0	-84.96	399.58	7.44	-77.52
COCCC[NH+]1CCC(NC(=O)C2=CC=CC(C(=O)[O-])=C2)CC1	REAL300004398910	0	47	0.0	-88.22	368.50	7.17	-81.05
COCCC[NH+]1CCC(NC(=O)C2=CC=C(C(=O)[O-])S2)CC1	REAL300004398911	0	44	0.0	-72.71	362.80	6.34	-66.37
COCCC[NH+]1CCC(NC(=O)C2=CC=CC(C(=O)[O-])=N2)CC1	REAL300004398912	0	46	0.0	-67.66	366.62	5.44	-62.22
COCCC[NH+]1CCC(NC(=O)C2=CC=CC=C2SC(C)C(=O)[O-])CC1	REAL300004398913	0	54	0.0	-84.73	421.06	8.94	-75.79
CCOC1=CC(C(=O)NC2CC[NH+](CCCOC)CC2)=CC=C1OCC(=O)[O-]	REAL300004398914	0	58	0.0	-84.22	450.57	8.14	-76.08
COCCC[NH+]1CCC(NC(=O)CCC2=CC=C(C(=O)[O-])C=C2)CC1	REAL300004398915	0	53	0.0	-82.32	415.03	8.67	-73.65
COCCC[NH+]1CCC(NC(=O)C2=CC=NC(C(=O)[O-])=C2)CC1	REAL300004398916	0	46	0.0	-90.70	364.58	5.41	-85.29
COCCC[NH+]1CCC(NC(=O)C=CC2=CC=C(C(=O)[O-])C=C2)CC1	REAL300004398917	0	51	0.0	-81.56	403.02	8.35	-73.21
COCCC[NH+]1CCC(NC(=O)C2=CC(C(=O)[O-])=CC([N+](=O)[O-])=C2)CC1	REAL300004398918	0	49	0.0	-79.45	396.66	7.83	-71.62
COCCC[NH+]1CCC(NC(=O)C2=CC(C(=O)[O-])=CC([N+](=O)[O-])=C2)CC1	REAL300004398919	0	49	0.0	-79.45	396.66	7.83	-71.62
COCCC[NH+]1CCC(NC(=O)C2=CC(C(=O)[O-])=NN2C2=CC=CC=C2)CC1	REAL300004398920	0	54	0.0	-92.75	426.21	8.75	-84.00
COCCC[NH+]1CCC(NC(=O)C2=CC=C(C(=O)[O-])O2)CC1	REAL300004398921	0	44	0.0	-68.47	354.94	5.57	-62.90
COCCC[NH+]1CCC(NC(=O)CCC2=CC=CC=C2C(=O)[O-])CC1	REAL300004398922	0	53	0.0	-74.28	405.92	8.38	-65.90
COCCC[NH+]1CCC(NC(=O)C2=CC(C)=C(OCC(=O)[O-])C(C)=C2)CC1	REAL300004398923	0	57	0.0	-81.15	443.60	9.02	-72.13
COCCC[NH+]1CCC(NC(=O)CC2=CC=CC(C(=O)[O-])=C2)CC1	REAL300004398924	0	50	0.0	-85.73	393.19	7.83	-77.90
COCCC[NH+]1CCC(NC(=O)C2CCCC(C(=O)[O-])C2)CC1	REAL300004398925	0	53	0.0	-85.71	388.55	7.28	-78.43
COCCC[NH+]1CCC(NC(=O)C2=CC=C(C(=O)[O-])N=C2)CC1	REAL300004398926	0	46	0.0	-79.39	364.83	5.41	-73.98
COCCC[NH+]1CCC(NC(=O)C2=CC=C(C(=O)[O-])C=N2)CC1	REAL300004398927	0	46	0.0	-69.98	365.91	5.45	-64.53
COCCC[NH+]1CCC(NC(=O)CC(C)(C)CC(=O)[O-])CC1	REAL300004398928	0	52	0.0	-76.56	377.67	6.60	-69.96
COCCC[NH+]1CCC(NC(=O)C2=CC=C(C(=O)[O-])C=C2F)CC1	REAL300004398929	0	47	0.0	-78.40	373.47	7.26	-71.14
COCCC[NH+]1CCC(NC(=O)C2=CN=C(C(=O)[O-])C=N2)CC1	REAL300004398930	0	45	0.0	-72.52	361.49	3.57	-68.95
COCCC[NH+]1CCC(NC(=O)[C@H]2CC[C@H](C(=O)[O-])CC2)CC1	REAL300004398931	0	53	0.0	-76.43	393.78	7.40	-69.03
COCCC[NH+]1CCC(NC(=O)C2CCC(C(=O)[O-])CC2)CC1	REAL300004398932	0	53	0.0	-78.30	394.64	7.41	-70.89
COCCC[NH+]1CCC(NC(=O)CC2=CC=C(C(=O)[O-])C=C2)CC1	REAL300004398933	0	50	0.0	-88.27	393.17	7.84	-80.43
COCCC[NH+]1CCC(NC(=O)CN2C=C(C(=O)[O-])N=N2)CC1	REAL300004398934	0	46	0.0	-88.23	370.32	3.82	-84.41
COCCC[NH+]1CCC(NC(=O)C2=CC=C(C(=O)[O-])C(C)=N2)CC1	REAL300004398935	0	49	0.0	-70.02	382.17	5.96	-64.06
COCCC[NH+]1CCC(NC(=O)C2=CC(Br)=CC(C(=O)[O-])=C2)CC1	REAL300004398936	0	47	0.0	-81.13	389.78	7.78	-73.35
COCCC[NH+]1CCC(NC(=O)C2=CC=C(C(=O)[O-])C=C2)CC1	REAL300004398937	0	47	0.0	-79.40	368.49	7.17	-72.23
COCCC[NH+]1CCC(NC(=O)[C@H]2CC[C@@H](C(=O)[O-])C2)CC1	REAL300004398938	0	50	0.0	-82.38	376.19	6.72	-75.66
COCCC[NH+]1CCC(NC(=O)C2=CC=CC(CC(=O)[O-])=C2)CC1	REAL300004398939	0	50	0.0	-81.61	390.68	7.93	-73.68
COCCC[NH+]1CCC(NC(=O)C2=CC=CC=C2C2=CC=CC=C2C(=O)[O-])CC1	REAL300004398940	0	57	0.0	-75.13	434.56	10.53	-64.60
COCCC[NH+]1CCC(NC(=O)C2=C(CC(=O)[O-])OC=C2)CC1	REAL300004398941	0	47	0.0	-79.92	370.96	6.08	-73.84
COCCC[NH+]1CCC(NC(=O)C2=C(CC(=O)[O-])OC=C2C)CC1	REAL300004398942	0	50	0.0	-79.10	397.80	6.71	-72.39
COCCC[NH+]1CCC(NC(=O)C2=CC(C(=O)[O-])=CC=N2)CC1	REAL300004398943	0	46	0.0	-76.63	366.10	5.45	-71.18
COCCC[NH+]1CCC(NC(=O)C23CC(C(=O)[O-])(C2)C3)CC1	REAL300004398944	0	48	0.0	-77.21	372.39	6.75	-70.46
COCCC[NH+]1CCC(NC(=O)CC2CCC(C(=O)[O-])CC2)CC1	REAL300004398945	0	56	0.0	-82.65	413.31	8.10	-74.55
COCCC[NH+]1CCC(NC(=O)C23CCC(C(=O)[O-])(CC2)C3)CC1	REAL300004398946	0	54	0.0	-86.10	402.46	7.55	-78.55
COCCC[NH+]1CCC(NC(=O)C23CCC(C(=O)[O-])(CC2)CC3)CC1	REAL300004398947	0	57	0.0	-80.85	412.06	8.08	-72.77
COCCC[NH+]1CCC(NC(=O)CC(C)(C)CC(=O)[O-])CC1	REAL300004398948	0	52	0.0	-76.56	377.67	6.60	-69.96
COCCC[NH+]1CCC(NC(=O)CC(C)CC(=O)[O-])CC1	REAL300004398949	0	49	0.0	-78.43	367.92	6.22	-72.21
COCCC[NH+]1CCC(NC(=O)C2=CC=NC3=C(C(=O)[O-])C=NN32)CC1	REAL300004398950	0	49	0.0	-81.26	390.37	6.47	-74.79
COCCC[NH+]1CCC(NC(=O)C2=C(CC(=O)[O-])C3=CC=CC=C3N2)CC1	REAL300004398951	0	54	0.0	-85.38	420.65	7.88	-77.50
COCCC[NH+]1CCC(NC(=O)C2=NOC(C(=O)[O-])=C2)CC1	REAL300004398952	0	43	0.0	-68.33	349.38	4.73	-63.60
COCCC[NH+]1CCC(NC(=O)C2(C(=O)[O-])CCCC2)CC1	REAL300004398953	0	50	0.0	-63.38	373.12	6.85	-56.53
COCCC[NH+]1CCC(NC(=O)CC2CCCC3=CC=C(C(=O)[O-])C=C32)CC1	REAL300004398954	0	60	0.0	-77.59	447.41	10.06	-67.53
COCCC[NH+]1CCC(NC(=O)C2=C(C)OC(C(=O)[O-])=C2)CC1	REAL300004398955	0	47	0.0	-72.52	372.09	6.35	-66.17
COCCC[NH+]1CCC(NC(=O)C2=CC(C)=C(C(=O)[O-])O2)CC1	REAL300004398956	0	47	0.0	-68.88	372.86	6.15	-62.73
COCCC[NH+]1CCC(NC(=O)CN2C=C(C(=O)[O-])C=N2)CC1	REAL300004398957	0	47	0.0	-84.56	375.25	5.31	-79.25
COCCC[NH+]1CCC(NC(=O)C2=CC=C(C=CC(=O)[O-])O2)CC1	REAL300004398958	0	48	0.0	-71.65	388.06	6.76	-64.89
COCCC[NH+]1CCC(NC(=O)C2(C(=O)[O-])CC3(CCC3)C2)CC1	REAL300004398959	0	54	0.0	-63.50	404.14	7.88	-55.62
COCCC[NH+]1CCC(NC(=O)C2=CC=C(OCC(=O)[O-])C=C2)CC1	REAL300004398960	0	51	0.0	-78.71	399.52	7.47	-71.24
COCCC[NH+]1CCC(NC(=O)C2CC(C(=O)[O-])=NN2C2=CC=CC=C2)CC1	REAL300004398961	0	56	0.0	-86.79	437.07	7.74	-79.05
COCCC[NH+]1CCC(NC(=O)CCSCC(=O)[O-])CC1	REAL300004398962	0	47	0.0	-75.58	378.35	6.35	-69.23
COCCC[NH+]1CCC(NC(=O)C2=CC=C(C(=O)[O-])C=N2)CC1	REAL300004398963	0	46	0.0	-69.98	365.91	5.45	-64.53
COCCC[NH+]1CCC(NC(=O)C2=CC(C(=O)[O-])=NN2C)CC1	REAL300004398964	0	47	0.0	-77.97	370.75	4.85	-73.12
COCCC[NH+]1CCC(NC(=O)[C@H]2C[C@@H](C)[C@H](C(=O)[O-])O2)CC1	REAL300004398965	0	51	0.0	-84.17	390.84	6.67	-77.50
COCCC[NH+]1CCC(NC(=O)C(C)(C)CCC(=O)[O-])CC1	REAL300004398966	0	52	0.0	-80.46	386.47	6.73	-73.73
COCCC[NH+]1CCC(NC(=O)C2=CC=C(CC(=O)[O-])C=C2)CC1	REAL300004398967	0	50	0.0	-75.45	390.68	7.94	-67.51
COCCC[NH+]1CCC(NC(=O)C2=CC=C(C=CC(=O)[O-])C=C2)CC1	REAL300004398968	0	51	0.0	-80.38	400.59	8.46	-71.92
COCCC[NH+]1CCC(NC(=O)C=CC2=CC(C(=O)[O-])=CO2)CC1	REAL300004398969	0	48	0.0	-78.82	387.59	6.62	-72.20
COCCC[NH+]1CCC(NC(=O)C2=CC=CC=C2CCC(=O)[O-])CC1	REAL300004398970	0	53	0.0	-82.06	403.53	8.71	-73.35
COCCC[NH+]1CCC(NC(=O)COCC2=C(C(=O)[O-])N=CO2)CC1	REAL300004398971	0	50	0.0	-86.44	401.27	2.91	-83.53
COCCC[NH+]1CCC(NC(=O)C=CC2=CC=C(C(=O)[O-])O2)CC1	REAL300004398972	0	48	0.0	-75.43	389.11	6.97	-68.46
COCCC[NH+]1CCC(NC(=O)[C@H]2CC[C@@H](C(=O)[O-])C2)CC1	REAL300004398973	0	50	0.0	-82.38	376.19	6.72	-75.66
COCCC[NH+]1CCC(NC(=O)C2=CC=C(C)C(C(=O)[O-])=C2)CC1	REAL300004398974	0	50	0.0	-87.53	384.49	7.71	-79.82
COCCC[NH+]1CCC(NC(=O)C2=CN=CC(C(=O)[O-])=C2)CC1	REAL300004398975	0	46	0.0	-80.60	363.66	5.37	-75.23
COCCC[NH+]1CCC(NC(=O)C2=CC(C(=O)[O-])=CN=C2C)CC1	REAL300004398976	0	49	0.0	-67.16	379.96	6.03	-61.13
COCCC[NH+]1CCC(NC(=O)CN2C=CC(C(=O)[O-])=N2)CC1	REAL300004398977	0	47	0.0	-96.11	374.58	5.33	-90.78
COCCC[NH+]1CCC(NC(=O)CCCN2C=CC(C(=O)[O-])=N2)CC1	REAL300004398978	0	53	0.0	-95.76	418.18	6.70	-89.06
COCCC[NH+]1CCC(NC(=O)[C@H]2CC[C@@H](CCC(=O)[O-])O2)CC1	REAL300004398979	0	54	0.0	-83.54	412.32	7.12	-76.42
COCCC[NH+]1CCC(NC(=O)CC[C@@H]2C[C@H](C(=O)[O-])CO2)CC1	REAL300004398980	0	54	0.0	-76.19	411.77	5.99	-70.20
COCCC[NH+]1CCC(NC(=O)C2=C(C)C=C(C(=O)[O-])O2)CC1	REAL300004398981	0	47	0.0	-68.79	372.75	6.25	-62.54
COCCC[NH+]1CCC(NC(=O)[C@@H]2C3C=CC(CC3)[C@@H]2C(=O)[O-])CC1	REAL300004398982	0	55	0.0	-64.39	400.14	8.30	-56.09
COCCC[NH+]1CCC(NC(=O)C(C(=O)[O-])C(C)C)CC1	REAL300004398983	0	49	0.0	-63.92	369.37	6.18	-57.74
COCCC[NH+]1CCC(NC(=O)[C@H]2CCCC[C@H]2C(=O)[O-])CC1	REAL300004398984	0	53	0.0	-77.26	382.32	7.94	-69.32
COCCC[NH+]1CCC(NC(=O)CN2CCCC(C(=O)[O-])C2)CC1	REAL300004398985	1	55	0.0	-79.02	402.66	4.85	-74.17
COCCC[NH+]1CCC(NC(=O)C2(C(=O)[O-])CC2C2=CC=CC=C2)CC1	REAL300004398986	0	54	0.0	-61.16	408.45	9.21	-51.95
COCCC[NH+]1CCC(NC(=O)C2=C(CC(=O)[O-])C3=CC=CC=C3N2)CC1	REAL300004398987	0	54	0.0	-85.38	420.65	7.88	-77.50
COCCC[NH+]1CCC(NC(=O)CN2C=C(C(=O)[O-])C3=CC=CC=C32)CC1	REAL300004398988	0	54	0.0	-96.95	426.53	9.29	-87.66
COCCC[NH+]1CCC(NC(=O)C2CC3(CC3C(=O)[O-])C2)CC1	REAL300004398989	0	51	0.0	-82.37	386.44	8.31	-74.06
COCCC[NH+]1CCC(NC(=O)[C@H]2C[C@]2(C(=O)[O-])C(C)C)CC1	REAL300004398990	0	53	0.0	-76.67	401.74	8.21	-68.46
COCCC[NH+]1CCC(NC(=O)C2=CC(C(=O)[O-])=CC=C2C)CC1	REAL300004398991	0	50	0.0	-68.74	384.54	7.85	-60.89
COCCC[NH+]1CCC(NC(=O)C2CC(C)(C(=O)[O-])C2)CC1	REAL300004398992	0	50	0.0	-71.75	377.67	6.57	-65.18
COCCC[NH+]1CCC(NC(=O)C2=C(C(=O)[O-])SC=C2)CC1	REAL300004398993	0	44	0.0	-84.11	355.95	7.12	-76.99
COCCC[NH+]1CCC(NC(=O)C2=CC(C(=O)[O-])=NN2)CC1	REAL300004398994	0	44	0.0	-83.60	352.37	3.59	-80.01
COCCC[NH+]1CCC(NC(=O)C2=CN=CC(C(=O)[O-])=C2C)CC1	REAL300004398995	0	49	0.0	-78.75	374.15	5.94	-72.81
CCCC(C(=O)[O-])C(=O)NC1CC[NH+](CCCOC)CC1	REAL300004398996	0	49	0.0	-64.19	374.80	6.39	-57.80
COCCC[NH+]1CCC(NC(=O)C2=CC=C(C(=O)[O-])C=C2C)CC1	REAL300004398997	0	50	0.0	-79.51	384.53	7.84	-71.67
COCCC[NH+]1CCC(NC(=O)C2=CC=C(C(=O)[O-])C=C2Cl)CC1	REAL300004398998	0	47	0.0	-76.94	381.43	7.70	-69.24
COCCC[NH+]1CCC(NC(=O)C2CC3(CC(C(=O)[O-])C3)C2)CC1	REAL300004398999	0	54	0.0	-80.05	409.91	8.05	-72.00
COCCC[NH+]1CCC(NC(=O)C2=CC(OC)=CC(C(=O)[O-])=N2)CC1	REAL300004399000	0	50	0.0	-65.82	396.35	4.76	-61.06
COCCC[NH+]1CCC(NC(=O)C2=CC=C(C(=O)[O-])N2C)CC1	REAL300004399001	0	48	0.0	-79.44	371.44	6.38	-73.06
COCCC[NH+]1CCC(NC(=O)C2(C(=O)[O-])CC=CC2)CC1	REAL300004399002	0	48	0.0	-64.43	366.45	6.56	-57.87
COCCC[NH+]1CCC(NC(=O)C2=CC=C(CCC(=O)[O-])C=C2)CC1	REAL300004399003	0	53	0.0	-77.10	412.08	8.75	-68.35
COCCC[NH+]1CCC(NC(=O)C2=C(C(=O)[O-])C(C)=NN2)CC1	REAL300004399004	0	47	0.0	-80.82	364.04	4.99	-75.83
COCCC[NH+]1CCC(NC(=O)CC2(CC(=O)[O-])CC2)CC1	REAL300004399005	0	50	0.0	-72.01	382.42	6.91	-65.10
COCCC[NH+]1CCC(NC(=O)C2CC3(C2)C(C(=O)[O-])C3(F)F)CC1	REAL300004399006	0	51	0.0	-77.50	402.58	7.67	-69.83
COCCC[NH+]1CCC(NC(=O)C2=CSC(C(=O)[O-])=N2)CC1	REAL300004399007	0	43	0.0	-65.20	358.17	4.32	-60.88
COCCC[NH+]1CCC(NC(=O)C2=C(C)SC(C(=O)[O-])=C2)CC1	REAL300004399008	0	47	0.0	-69.58	378.93	7.03	-62.55
COCCC[NH+]1CCC(NC(=O)C2=CC3=C(SC(C(=O)[O-])=C3)S2)CC1	REAL300004399009	0	47	0.0	-79.92	398.32	7.75	-72.17
COCCC[NH+]1CCC(NC(=O)C2=CC(OC)=CC(C(=O)[O-])=C2Cl)CC1	REAL300004399010	0	51	0.0	-81.40	406.21	6.85	-74.55
COCCC[NH+]1CCC(NC(=O)C2=C(F)C=CC(C(=O)[O-])=C2C)CC1	REAL300004399011	0	50	0.0	-70.65	392.42	7.46	-63.19
COCCC[NH+]1CCC(NC(=O)C2=CC3=C(C(=O)[O-])C=CC=C3S2)CC1	REAL300004399012	0	50	0.0	-86.73	403.67	8.44	-78.29
COCCC[NH+]1CCC(NC(=O)CCC2=CC=CN=C2C(=O)[O-])CC1	REAL300004399013	0	52	0.0	-79.14	402.14	6.62	-72.52
COCCC[NH+]1CCC(NC(=O)C23CC(C(=O)[O-])(C2)CO3)CC1	REAL300004399014	0	49	0.0	-72.47	378.75	4.77	-67.70
COCCC[NH+]1CCC(NC(=O)/C=C/C2=CC=C(C(=O)[O-])C=C2)CC1	REAL300004399015	0	51	0.0	-82.47	403.02	8.35	-74.12
COCCC[NH+]1CCC(NC(=O)C2(C(=O)[O-])CC3(CCC3)C2)CC1	REAL300004399016	0	54	0.0	-63.50	404.14	7.88	-55.62
COCCC[NH+]1CCC(NC(=O)C2=C(C(=O)[O-])C=NN2C)CC1	REAL300004399017	0	47	0.0	-75.18	374.56	4.59	-70.59
COCCC[NH+]1CCC(NC(=O)C2=CC3=C(N2)C(C(=O)[O-])=CS3)CC1	REAL300004399018	0	48	0.0	-70.44	394.12	6.21	-64.23
COCCC[NH+]1CCC(NC(=O)C2=CC3=C(C=C(C(=O)[O-])S3)N2)CC1	REAL300004399019	0	48	0.0	-80.68	393.86	6.33	-74.35
COCCC[NH+]1CCC(NC(=O)C2=CC3=C(N2)C(C(=O)[O-])=CO3)CC1	REAL300004399020	0	48	0.0	-72.23	385.03	5.32	-66.91
COCCC[NH+]1CCC(NC(=O)C2=CC=CC(C(=O)[O-])=C2C)CC1	REAL300004399021	0	50	0.0	-85.36	378.66	7.73	-77.63
COCCC[NH+]1CCC(NC(=O)C=CC2=CC=C(C(=O)[O-])N=C2)CC1	REAL300004399022	0	50	0.0	-83.87	399.25	6.60	-77.27
C=C1CCC1(C(=O)[O-])C(=O)NC1CC[NH+](CCCOC)CC1	REAL300004399023	0	48	0.0	-62.67	368.61	6.62	-56.05
COCCC[NH+]1CCC(NC(=O)C2=CC(C(=O)[O-])=CS2)CC1	REAL300004399024	0	44	0.0	-83.42	361.72	6.19	-77.23
COCCC[NH+]1CCC(NC(=O)[C@@H]2[C@H]3CC[C@H](O3)[C@@H]2C(=O)[O-])CC1	REAL300004399025	0	52	0.0	-72.38	388.72	5.46	-66.92
COCCC[NH+]1CCC(NC(=O)C2=CC=CC3=C(C(=O)[O-])C=CC=C23)CC1	REAL300004399026	0	53	0.0	-85.75	404.51	9.24	-76.51
COCCC[NH+]1CCC(NC(=O)[C@@]2(C(C)C)C[C@H]2C(=O)[O-])CC1	REAL300004399027	0	53	0.0	-78.99	396.80	7.31	-71.68
COCCC[NH+]1CCC(NC(=O)CC2=CC=C(C(=O)[O-])C=C2C)CC1	REAL300004399028	0	53	0.0	-89.73	409.88	8.30	-81.43
COCCC[NH+]1CCC(NC(=O)CC2=CC(C(=O)[O-])=CS2)CC1	REAL300004399029	0	47	0.0	-85.09	384.72	6.98	-78.11
COCCC[NH+]1CCC(NC(=O)CC2=CC=C(C(=O)[O-])C(F)=C2)CC1	REAL300004399030	0	50	0.0	-91.02	397.73	7.86	-83.16
COCCC[NH+]1CCC(NC(=O)[C@H]2[C@@H](C(=O)[O-])C2(C)C)CC1	REAL300004399031	0	50	0.0	-71.86	375.17	6.70	-65.16
COCCC[NH+]1CCC(NC(=O)C2=C3CCCCC3=C(C(=O)[O-])S2)CC1	REAL300004399032	0	54	0.0	-73.56	417.51	8.70	-64.86
COCCC[NH+]1CCC(NC(=O)C23CCC(C(=O)[O-])(CC2)CC3)CC1	REAL300004399033	0	57	0.0	-80.85	412.06	8.08	-72.77
O=C([O-])C1CCC[N@@H+](CC(=O)NCC2(O)CCCCCC2)C1	REAL300004399076	0	50	0.0	-49.97	348.71	5.69	-44.28
O=C([O-])C1CCC[N@H+](CC(=O)NCC2(O)CCCCCC2)C1	REAL300004399076	1	50	0.0	-50.40	354.79	5.68	-44.72
O=C([O-])C1CCC[N@H+](CC(=O)NC2=CC(F)=CC=C2N2CCCCC2)C1	REAL300004399192	1	52	0.0	-48.47	387.35	9.20	-39.27
O=C([O-])C1CCC[N@@H+](CC(=O)NC2=CC(F)=CC=C2N2CCCCC2)C1	REAL300004399192	1	52	0.0	-45.89	385.70	8.83	-37.06
CC1=NN(C)C(OC2=CC=CN=C2)=C1NC(=O)C[N@@H+]1CCCC(C(=O)[O-])C1	REAL300004399299	1	50	0.0	-51.09	391.93	6.74	-44.35
CC1=NN(C)C(OC2=CC=CN=C2)=C1NC(=O)C[N@H+]1CCCC(C(=O)[O-])C1	REAL300004399299	1	50	0.0	-51.59	391.88	7.17	-44.42
CC1=C(CN(C)C(=O)C[N@@H+]2CCCC(C(=O)[O-])C2)N2C=CSC2=N1	REAL300004399413	0	46	0.0	-51.60	358.53	9.67	-41.93
CC1=C(CN(C)C(=O)C[N@H+]2CCCC(C(=O)[O-])C2)N2C=CSC2=N1	REAL300004399413	1	46	0.0	-53.57	364.98	9.56	-44.01
CC1=NN2CC(NC(=O)C[N@@H+]3CCCC(C(=O)[O-])C3)CCC2=N1	REAL300004399532	0	46	0.0	-55.71	348.25	6.32	-49.39
CC1=NN2CC(NC(=O)C[N@H+]3CCCC(C(=O)[O-])C3)CCC2=N1	REAL300004399532	1	46	0.0	-57.64	349.06	6.77	-50.87
CCN(CC1=CC=C(C[NH+](C)C)C=C1)C(=O)C1=CC=C(C(=O)[O-])C=C1	REAL300004399574	0	49	0.0	-75.29	380.17	11.45	-63.84
CCN(CC1=CC=C(C[NH+](C)C)C=C1)C(=O)C1=CC=CC(OCC(=O)[O-])=C1	REAL300004399575	0	53	0.0	-76.33	418.84	12.01	-64.32
CCN(CC1=CC=C(C[NH+](C)C)C=C1)C(=O)C1=CC=CC(C(=O)[O-])=C1	REAL300004399576	0	49	0.0	-82.29	383.63	11.61	-70.68
CCN(CC1=CC=C(C[NH+](C)C)C=C1)C(=O)C1=CC=C(C(=O)[O-])S1	REAL300004399577	0	46	0.0	-74.22	372.86	10.49	-63.73
CCN(CC1=CC=C(C[NH+](C)C)C=C1)C(=O)C1=CC=CC(C(=O)[O-])=N1	REAL300004399578	0	48	0.0	-68.26	384.64	11.29	-56.97
CCN(CC1=CC=C(C[NH+](C)C)C=C1)C(=O)CCC1=CC=C(C(=O)[O-])C=C1	REAL300004399579	0	55	0.0	-78.99	436.55	13.61	-65.38
CCN(CC1=CC=C(C[NH+](C)C)C=C1)C(=O)C1=CC=NC(C(=O)[O-])=C1	REAL300004399580	0	48	0.0	-84.01	380.05	9.90	-74.11
CCN(CC1=CC=C(C[NH+](C)C)C=C1)C(=O)C=CC1=CC=C(C(=O)[O-])C=C1	REAL300004399581	0	53	0.0	-78.27	420.24	13.17	-65.10
CCN(CC1=CC=C(C[NH+](C)C)C=C1)C(=O)C1=CC(C(=O)[O-])=CC([N+](=O)[O-])=C1	REAL300004399582	0	51	0.0	-65.49	411.73	12.28	-53.21
CCN(CC1=CC=C(C[NH+](C)C)C=C1)C(=O)C1=CC(C(=O)[O-])=CC([N+](=O)[O-])=C1	REAL300004399583	0	51	0.0	-65.49	411.73	12.28	-53.21
CCN(CC1=CC=C(C[NH+](C)C)C=C1)C(=O)C1=CC=C(C(=O)[O-])O1	REAL300004399584	0	46	0.0	-68.64	372.25	10.61	-58.03
CCN(CC1=CC=C(C[NH+](C)C)C=C1)C(=O)CCC1=CC=CC=C1C(=O)[O-]	REAL300004399585	0	55	0.0	-80.13	422.19	13.13	-67.00
CCN(CC1=CC=C(C[NH+](C)C)C=C1)C(=O)C1=CC(C)=C(OCC(=O)[O-])C(C)=C1	REAL300004399586	0	59	0.0	-76.16	458.67	13.45	-62.71
CCN(CC1=CC=C(C[NH+](C)C)C=C1)C(=O)CC1=CC=CC(C(=O)[O-])=C1	REAL300004399587	0	52	0.0	-86.19	409.38	12.58	-73.61
CCN(CC1=CC=C(C[NH+](C)C)C=C1)C(=O)C1(C(=O)[O-])CC1	REAL300004399588	0	46	0.0	-75.49	363.03	10.29	-65.20
CCN(CC1=CC=C(C[NH+](C)C)C=C1)C(=O)C1(C(=O)[O-])CC1	REAL300004399589	0	46	0.0	-75.49	363.03	10.29	-65.20
CCN(CC1=CC=C(C[NH+](C)C)C=C1)C(=O)C1CCCC(C(=O)[O-])C1	REAL300004399590	0	55	0.0	-82.38	400.97	11.77	-70.61
CCN(CC1=CC=C(C[NH+](C)C)C=C1)C(=O)C1=CC=C(C(=O)[O-])N=C1	REAL300004399591	0	48	0.0	-75.82	380.05	9.80	-66.02
CCN(CC1=CC=C(C[NH+](C)C)C=C1)C(=O)C1=CC=C(C(=O)[O-])C=N1	REAL300004399592	0	48	0.0	-68.33	379.42	11.15	-57.18
CCN(CC1=CC=C(C[NH+](C)C)C=C1)C(=O)CC(C)(C)CC(=O)[O-]	REAL300004399593	0	54	0.0	-73.58	393.87	11.35	-62.23
CCN(CC1=CC=C(C[NH+](C)C)C=C1)C(=O)C1=CC=C(C(=O)[O-])C=C1F	REAL300004399594	0	49	0.0	-74.82	399.72	11.97	-62.85
CCN(CC1=CC=C(C[NH+](C)C)C=C1)C(=O)C1=CN=C(C(=O)[O-])C=N1	REAL300004399595	0	47	0.0	-70.22	378.18	9.52	-60.70
CCN(CC1=CC=C(C[NH+](C)C)C=C1)C(=O)[C@H]1CC[C@H](C(=O)[O-])CC1	REAL300004399596	0	55	0.0	-73.17	404.87	11.77	-61.40
CCN(CC1=CC=C(C[NH+](C)C)C=C1)C(=O)C1CCC(C(=O)[O-])CC1	REAL300004399597	0	55	0.0	-82.76	399.59	11.75	-71.01
CCN(CC1=CC=C(C[NH+](C)C)C=C1)C(=O)CC1=CC=C(C(=O)[O-])C=C1	REAL300004399598	0	52	0.0	-83.83	415.15	12.80	-71.03
CCN(CC1=CC=C(C[NH+](C)C)C=C1)C(=O)CN1C=C(C(=O)[O-])N=N1	REAL300004399599	0	48	0.0	-85.87	392.30	8.75	-77.12
CCN(CC1=CC=C(C[NH+](C)C)C=C1)C(=O)C1=CC=C(C(=O)[O-])C(C)=N1	REAL300004399600	0	51	0.0	-68.45	398.90	11.86	-56.59
CCN(CC1=CC=C(C[NH+](C)C)C=C1)C(=O)C1=CC=C(C(=O)[O-])C=C1	REAL300004399601	0	49	0.0	-75.29	380.17	11.45	-63.84
CCN(CC1=CC=C(C[NH+](C)C)C=C1)C(=O)[C@H]1CC[C@@H](C(=O)[O-])C1	REAL300004399602	0	52	0.0	-79.95	394.76	11.54	-68.41
CCN(CC1=CC=C(C[NH+](C)C)C=C1)C(=O)C1=CC=CC(CC(=O)[O-])=C1	REAL300004399603	0	52	0.0	-74.78	405.66	12.39	-62.39
CCN(CC1=CC=C(C[NH+](C)C)C=C1)C(=O)C1=C(CC(=O)[O-])OC=C1	REAL300004399604	0	49	0.0	-80.55	391.58	10.79	-69.76
CCN(CC1=CC=C(C[NH+](C)C)C=C1)C(=O)C1=C(CC(=O)[O-])OC=C1C	REAL300004399605	0	52	0.0	-75.57	415.66	11.47	-64.10
CCN(CC1=CC=C(C[NH+](C)C)C=C1)C(=O)C1=CC(C(=O)[O-])=CC=N1	REAL300004399606	0	48	0.0	-75.35	382.77	11.42	-63.93
CCN(CC1=CC=C(C[NH+](C)C)C=C1)C(=O)C12CC(C(=O)[O-])(C1)C2	REAL300004399607	0	50	0.0	-73.83	384.50	11.35	-62.48
CCN(CC1=CC=C(C[NH+](C)C)C=C1)C(=O)C1(C(=O)[O-])CCC1	REAL300004399608	0	49	0.0	-71.75	360.34	10.13	-61.62
CCN(CC1=CC=C(C[NH+](C)C)C=C1)C(=O)C(C)(C)C(=O)[O-]	REAL300004399609	0	48	0.0	-81.70	349.61	10.40	-71.30
CCN(CC1=CC=C(C[NH+](C)C)C=C1)C(=O)CC1CCC(C(=O)[O-])CC1	REAL300004399610	0	58	0.0	-78.64	429.58	12.85	-65.79
CCN(CC1=CC=C(C[NH+](C)C)C=C1)C(=O)C12CCC(C(=O)[O-])(CC1)C2	REAL300004399611	0	56	0.0	-81.54	413.04	12.10	-69.44
CCN(CC1=CC=C(C[NH+](C)C)C=C1)C(=O)C12CCC(C(=O)[O-])(CC1)CC2	REAL300004399612	0	59	0.0	-76.26	414.14	12.10	-64.16
CCN(CC1=CC=C(C[NH+](C)C)C=C1)C(=O)CC(C)(C)CC(=O)[O-]	REAL300004399613	0	54	0.0	-73.58	393.87	11.35	-62.23
CCN(CC1=CC=C(C[NH+](C)C)C=C1)C(=O)CCCC(=O)[O-]	REAL300004399614	0	48	0.0	-77.72	371.53	10.52	-67.20
CCN(CC1=CC=C(C[NH+](C)C)C=C1)C(=O)CC(C)CC(=O)[O-]	REAL300004399615	0	51	0.0	-76.43	384.12	10.97	-65.46
CCN(CC1=CC=C(C[NH+](C)C)C=C1)C(=O)C1=CC=NC2=C(C(=O)[O-])C=NN21	REAL300004399616	0	51	0.0	-86.26	403.11	10.57	-75.69
CCN(CC1=CC=C(C[NH+](C)C)C=C1)C(=O)C1=C(CC(=O)[O-])C2=CC=CC=C2N1	REAL300004399617	0	56	0.0	-63.12	444.84	12.45	-50.67
CCN(CC1=CC=C(C[NH+](C)C)C=C1)C(=O)C1=NOC(C(=O)[O-])=C1	REAL300004399618	0	45	0.0	-67.24	366.82	10.12	-57.12
CCN(CC1=CC=C(C[NH+](C)C)C=C1)C(=O)C1(C(=O)[O-])CCCC1	REAL300004399619	0	52	0.0	-69.06	382.54	11.13	-57.93
CCN(CC1=CC=C(C[NH+](C)C)C=C1)C(=O)C1=C(C)OC(C(=O)[O-])=C1	REAL300004399620	0	49	0.0	-72.47	385.02	10.89	-61.58
CCN(CC1=CC=C(C[NH+](C)C)C=C1)C(=O)C1=CC(C)=C(C(=O)[O-])O1	REAL300004399621	0	49	0.0	-69.15	390.17	11.19	-57.96
CCN(CC1=CC=C(C[NH+](C)C)C=C1)C(=O)CN1C=C(C(=O)[O-])C=N1	REAL300004399622	0	49	0.0	-82.23	397.23	10.22	-72.01
CCN(CC1=CC=C(C[NH+](C)C)C=C1)C(=O)C1=CC=C(C=CC(=O)[O-])O1	REAL300004399623	0	50	0.0	-71.18	405.42	11.84	-59.34
CCN(CC1=CC=C(C[NH+](C)C)C=C1)C(=O)C1(C(=O)[O-])CC2(CCC2)C1	REAL300004399624	0	56	0.0	-72.62	414.57	12.30	-60.32
CCN(CC1=CC=C(C[NH+](C)C)C=C1)C(=O)C1=CC=C(OCC(=O)[O-])C=C1	REAL300004399625	0	53	0.0	-74.64	411.19	11.74	-62.90
CCN(CC1=CC=C(C[NH+](C)C)C=C1)C(=O)CCSCC(=O)[O-]	REAL300004399626	0	49	0.0	-72.60	394.61	11.10	-61.50
CCN(CC1=CC=C(C[NH+](C)C)C=C1)C(=O)C1=CC=C(C(=O)[O-])C=N1	REAL300004399627	0	48	0.0	-68.33	379.42	11.15	-57.18
CCN(CC1=CC=C(C[NH+](C)C)C=C1)C(=O)COCC(=O)[O-]	REAL300004399628	0	46	0.0	-80.68	363.65	9.77	-70.91
CCN(CC1=CC=C(C[NH+](C)C)C=C1)C(=O)C1=CC(C(=O)[O-])=NN1C	REAL300004399629	0	49	0.0	-76.30	385.00	9.40	-66.90
CCN(CC1=CC=C(C[NH+](C)C)C=C1)C(=O)[C@H]1C[C@@H](C)[C@H](C(=O)[O-])O1	REAL300004399630	0	53	0.0	-80.28	401.67	11.16	-69.12
CCN(CC1=CC=C(C[NH+](C)C)C=C1)C(=O)C(C)(C)CCC(=O)[O-]	REAL300004399631	0	54	0.0	-79.73	388.57	10.83	-68.90
CCN(CC1=CC=C(C[NH+](C)C)C=C1)C(=O)C1=CC=C(CC(=O)[O-])C=C1	REAL300004399632	0	52	0.0	-72.68	402.33	12.23	-60.45
CCN(CC1=CC=C(C[NH+](C)C)C=C1)C(=O)C1=CC=C(C=CC(=O)[O-])C=C1	REAL300004399633	0	53	0.0	-76.29	412.28	12.75	-63.54
CCN(CC1=CC=C(C[NH+](C)C)C=C1)C(=O)C=CC1=CC(C(=O)[O-])=CO1	REAL300004399634	0	50	0.0	-75.54	404.75	11.40	-64.14
CCN(CC1=CC=C(C[NH+](C)C)C=C1)C(=O)C1=CC=CC=C1CCC(=O)[O-]	REAL300004399635	0	55	0.0	-84.82	428.49	13.27	-71.55
CCN(CC1=CC=C(C[NH+](C)C)C=C1)C(=O)COCC1=C(C(=O)[O-])N=CO1	REAL300004399636	0	52	0.0	-88.45	417.56	7.66	-80.79
CCN(CC1=CC=C(C[NH+](C)C)C=C1)C(=O)C=CC1=CC=C(C(=O)[O-])O1	REAL300004399637	0	50	0.0	-73.63	406.33	11.77	-61.86
CCN(CC1=CC=C(C[NH+](C)C)C=C1)C(=O)[C@H]1CC[C@@H](C(=O)[O-])C1	REAL300004399638	0	52	0.0	-79.95	394.76	11.54	-68.41
CCN(CC1=CC=C(C[NH+](C)C)C=C1)C(=O)C1=CC=C(C)C(C(=O)[O-])=C1	REAL300004399639	0	52	0.0	-83.39	402.89	12.23	-71.16
CCN(CC1=CC=C(C[NH+](C)C)C=C1)C(=O)C1=CN=CC(C(=O)[O-])=C1	REAL300004399640	0	48	0.0	-66.12	375.14	9.65	-56.47
CCN(CC1=CC=C(C[NH+](C)C)C=C1)C(=O)C1=CC(C(=O)[O-])=CN=C1C	REAL300004399641	0	51	0.0	-66.53	406.49	10.65	-55.88
CCN(CC1=CC=C(C[NH+](C)C)C=C1)C(=O)CN1C=CC(C(=O)[O-])=N1	REAL300004399642	0	49	0.0	-96.17	396.51	10.25	-85.92
CCN(CC1=CC=C(C[NH+](C)C)C=C1)C(=O)CCCN1C=CC(C(=O)[O-])=N1	REAL300004399643	0	55	0.0	-91.39	434.41	11.45	-79.94
CCN(CC1=CC=C(C[NH+](C)C)C=C1)C(=O)[C@H]1CC[C@H]1C(=O)[O-]	REAL300004399644	0	49	0.0	-63.38	376.82	10.90	-52.48
CCN(CC1=CC=C(C[NH+](C)C)C=C1)C(=O)[C@H]1CC[C@@H](CCC(=O)[O-])O1	REAL300004399645	0	56	0.0	-83.43	431.41	11.90	-71.53
CCN(CC1=CC=C(C[NH+](C)C)C=C1)C(=O)CC[C@@H]1C[C@H](C(=O)[O-])CO1	REAL300004399646	0	56	0.0	-76.99	433.30	10.92	-66.07
CCN(CC1=CC=C(C[NH+](C)C)C=C1)C(=O)[C@H]1CC[C@H]1C(=O)[O-]	REAL300004399647	0	49	0.0	-63.38	376.82	10.90	-52.48
CCN(CC1=CC=C(C[NH+](C)C)C=C1)C(=O)[C@H]1C[C@H]1C(=O)[O-]	REAL300004399648	0	46	0.0	-80.81	361.13	10.46	-70.35
CCN(CC1=CC=C(C[NH+](C)C)C=C1)C(=O)C1=C(C)C=C(C(=O)[O-])O1	REAL300004399649	0	49	0.0	-69.24	389.98	11.29	-57.95
CCN(CC1=CC=C(C[NH+](C)C)C=C1)C(=O)[C@@H]1C2C=CC(CC2)[C@@H]1C(=O)[O-]	REAL300004399650	0	57	0.0	-55.64	420.49	13.35	-42.29
CCC(C(=O)[O-])C(=O)N(CC)CC1=CC=C(C[NH+](C)C)C=C1	REAL300004399651	0	48	0.0	-76.15	366.05	10.09	-66.06
CCN(CC1=CC=C(C[NH+](C)C)C=C1)C(=O)C(C(=O)[O-])C(C)C	REAL300004399652	0	51	0.0	-78.85	384.85	10.60	-68.25
CCN(CC1=CC=C(C[NH+](C)C)C=C1)C(=O)[C@H]1CCCC[C@H]1C(=O)[O-]	REAL300004399653	0	55	0.0	-85.65	403.36	12.06	-73.59
CCN(CC1=CC=C(C[NH+](C)C)C=C1)C(=O)[C@@H]1C[C@H]1C(=O)[O-]	REAL300004399655	0	46	0.0	-73.19	361.29	10.40	-62.79
CCN(CC1=CC=C(C[NH+](C)C)C=C1)C(=O)C1(C(=O)[O-])CC1C1=CC=CC=C1	REAL300004399656	0	56	0.0	-67.72	424.17	13.31	-54.41
CCN(CC1=CC=C(C[NH+](C)C)C=C1)C(=O)C1=C(CC(=O)[O-])C2=CC=CC=C2N1	REAL300004399657	0	56	0.0	-63.12	444.84	12.45	-50.67
CCN(CC1=CC=C(C[NH+](C)C)C=C1)C(=O)CN1C=C(C(=O)[O-])C2=CC=CC=C21	REAL300004399658	0	56	0.0	-89.61	448.50	14.21	-75.40
CCN(CC1=CC=C(C[NH+](C)C)C=C1)C(=O)C1CC2(CC2C(=O)[O-])C1	REAL300004399659	0	53	0.0	-79.02	412.79	12.44	-66.58
CCN(CC1=CC=C(C[NH+](C)C)C=C1)C(=O)[C@H]1C[C@@H](C(=O)[O-])C1	REAL300004399660	0	49	0.0	-80.39	378.28	10.97	-69.42
CCN(CC1=CC=C(C[NH+](C)C)C=C1)C(=O)[C@H]1C[C@]1(C(=O)[O-])C(C)C	REAL300004399661	0	55	0.0	-81.92	422.06	13.00	-68.92
CCN(CC1=CC=C(C[NH+](C)C)C=C1)C(=O)C1=CC(C(=O)[O-])=CC=C1C	REAL300004399662	0	52	0.0	-75.68	406.47	12.25	-63.43
CCN(CC1=CC=C(C[NH+](C)C)C=C1)C(=O)C1CC(C)(C(=O)[O-])C1	REAL300004399663	0	52	0.0	-71.70	398.03	11.45	-60.25
CCN(CC1=CC=C(C[NH+](C)C)C=C1)C(=O)C1=C(C(=O)[O-])SC=C1	REAL300004399664	0	46	0.0	-86.48	379.58	11.70	-74.78
CCN(CC1=CC=C(C[NH+](C)C)C=C1)C(=O)C1=CC(C(=O)[O-])=NN1	REAL300004399665	0	46	0.0	-80.49	363.54	8.63	-71.86
CCN(CC1=CC=C(C[NH+](C)C)C=C1)C(=O)C1=CN=CC(C(=O)[O-])=C1C	REAL300004399666	0	51	0.0	-74.63	399.86	10.53	-64.10
CCCC(C(=O)[O-])C(=O)N(CC)CC1=CC=C(C[NH+](C)C)C=C1	REAL300004399667	0	51	0.0	-77.25	388.64	10.86	-66.39
CCN(CC1=CC=C(C[NH+](C)C)C=C1)C(=O)C1=CC=C(C(=O)[O-])C=C1C	REAL300004399668	0	52	0.0	-75.22	410.45	12.50	-62.72
CCN(CC1=CC=C(C[NH+](C)C)C=C1)C(=O)C1=CC=C(C(=O)[O-])C=C1Cl	REAL300004399669	0	49	0.0	-73.56	408.33	12.38	-61.18
CCN(CC1=CC=C(C[NH+](C)C)C=C1)C(=O)C1CC2(CC(C(=O)[O-])C2)C1	REAL300004399670	0	56	0.0	-74.82	429.91	12.90	-61.92
CCN(CC1=CC=C(C[NH+](C)C)C=C1)C(=O)C1=CC(OC)=CC(C(=O)[O-])=N1	REAL300004399671	0	52	0.0	-66.57	411.79	10.65	-55.92
CCN(CC1=CC=C(C[NH+](C)C)C=C1)C(=O)C1=CC=C(C(=O)[O-])N1C	REAL300004399672	0	50	0.0	-75.57	385.07	10.94	-64.63
CCN(CC1=CC=C(C[NH+](C)C)C=C1)C(=O)C1(C(=O)[O-])CC=CC1	REAL300004399673	0	50	0.0	-70.91	374.01	10.98	-59.93
CCN(CC1=CC=C(C[NH+](C)C)C=C1)C(=O)C1=CC=C(CCC(=O)[O-])C=C1	REAL300004399674	0	55	0.0	-74.25	423.73	13.03	-61.22
CCN(CC1=CC=C(C[NH+](C)C)C=C1)C(=O)C1=C(C(=O)[O-])C(C)=NN1	REAL300004399675	0	49	0.0	-60.76	394.42	8.78	-51.98
CCN(CC1=CC=C(C[NH+](C)C)C=C1)C(=O)C1=NNC(C)=C1C(=O)[O-]	REAL300004399675	1	49	0.0	-83.86	385.48	10.42	-73.44
CCN(CC1=CC=C(C[NH+](C)C)C=C1)C(=O)CC1(CC(=O)[O-])CC1	REAL300004399676	0	52	0.0	-65.98	402.22	11.89	-54.09
CCN(CC1=CC=C(C[NH+](C)C)C=C1)C(=O)C1CC2(C1)C(C(=O)[O-])C2(F)F	REAL300004399677	0	53	0.0	-73.01	417.23	12.31	-60.70
CCN(CC1=CC=C(C[NH+](C)C)C=C1)C(=O)C1=CSC(C(=O)[O-])=N1	REAL300004399678	0	45	0.0	-66.44	375.18	10.20	-56.24
CCN(CC1=CC=C(C[NH+](C)C)C=C1)C(=O)C(OC)C(=O)[O-]	REAL300004399679	0	46	0.0	-75.84	355.75	9.18	-66.66
CCN(CC1=CC=C(C[NH+](C)C)C=C1)C(=O)[C@@]1(C)C[C@H]1C(=O)[O-]	REAL300004399680	0	49	0.0	-66.99	374.88	10.92	-56.07
CCN(CC1=CC=C(C[NH+](C)C)C=C1)C(=O)C1=C(C)SC(C(=O)[O-])=C1	REAL300004399681	0	49	0.0	-68.42	405.78	11.79	-56.63
CCN(CC1=CC=C(C[NH+](C)C)C=C1)C(=O)C1=C(F)C=CC(C(=O)[O-])=C1C	REAL300004399682	0	52	0.0	-68.02	415.48	12.36	-55.66
CCN(CC1=CC=C(C[NH+](C)C)C=C1)C(=O)C1=CC2=C(C(=O)[O-])C=CC=C2S1	REAL300004399683	0	52	0.0	-87.88	416.93	12.67	-75.21
CCN(CC1=CC=C(C[NH+](C)C)C=C1)C(=O)CCC1=CC=CN=C1C(=O)[O-]	REAL300004399684	0	54	0.0	-75.16	424.04	11.58	-63.58
CCN(CC1=CC=C(C[NH+](C)C)C=C1)C(=O)C12CC(C(=O)[O-])(C1)CO2	REAL300004399685	0	51	0.0	-70.36	389.93	9.72	-60.64
CCN(CC1=CC=C(C[NH+](C)C)C=C1)C(=O)/C=C/C1=CC=C(C(=O)[O-])C=C1	REAL300004399686	0	53	0.0	-78.26	425.96	13.37	-64.89
CCN(CC1=CC=C(C[NH+](C)C)C=C1)C(=O)C1(C(=O)[O-])CC1C	REAL300004399687	0	49	0.0	-66.75	373.09	10.59	-56.16
CCN(CC1=CC=C(C[NH+](C)C)C=C1)C(=O)C1(C(=O)[O-])CC2(CCC2)C1	REAL300004399688	0	56	0.0	-72.62	414.57	12.30	-60.32
CCN(CC1=CC=C(C[NH+](C)C)C=C1)C(=O)C1=C(C(=O)[O-])C=NN1C	REAL300004399689	0	49	0.0	-82.41	395.41	9.46	-72.95
CCN(CC1=CC=C(C[NH+](C)C)C=C1)C(=O)C1=CC2=C(N1)C(C(=O)[O-])=CS2	REAL300004399690	0	50	0.0	-71.53	408.24	11.67	-59.86
CCN(CC1=CC=C(C[NH+](C)C)C=C1)C(=O)C1=CC2=C(C=C(C(=O)[O-])S2)N1	REAL300004399691	0	50	0.0	-76.16	405.01	11.68	-64.48
CCN(CC1=CC=C(C[NH+](C)C)C=C1)C(=O)C1=CC2=C(N1)C(C(=O)[O-])=CO2	REAL300004399692	0	50	0.0	-71.67	400.07	10.80	-60.87
CCN(CC1=CC=C(C[NH+](C)C)C=C1)C(=O)C1=CC=CC(C(=O)[O-])=C1C	REAL300004399693	0	52	0.0	-81.79	405.88	12.42	-69.37
CCN(CC1=CC=C(C[NH+](C)C)C=C1)C(=O)C=CC1=CC=C(C(=O)[O-])N=C1	REAL300004399694	0	52	0.0	-79.69	416.07	11.38	-68.31
C=C1CCC1(C(=O)[O-])C(=O)N(CC)CC1=CC=C(C[NH+](C)C)C=C1	REAL300004399695	0	50	0.0	-64.87	375.24	10.81	-54.06
CCN(CC1=CC=C(C[NH+](C)C)C=C1)C(=O)C1=CC(C(=O)[O-])=CS1	REAL300004399696	0	46	0.0	-84.43	375.86	10.46	-73.97
CCN(CC1=CC=C(C[NH+](C)C)C=C1)C(=O)[C@@H]1[C@H]2CC[C@H](O2)[C@@H]1C(=O)[O-]	REAL300004399697	0	54	0.0	-88.14	408.53	11.05	-77.09
CCN(CC1=CC=C(C[NH+](C)C)C=C1)C(=O)C1=CC=CC2=C(C(=O)[O-])C=CC=C12	REAL300004399698	0	55	0.0	-79.91	430.99	13.93	-65.98
CCN(CC1=CC=C(C[NH+](C)C)C=C1)C(=O)[C@@]1(C(C)C)C[C@H]1C(=O)[O-]	REAL300004399699	0	55	0.0	-62.89	408.53	11.60	-51.29
CCN(CC1=CC=C(C[NH+](C)C)C=C1)C(=O)CC1=CC=C(C(=O)[O-])C=C1C	REAL300004399700	0	55	0.0	-84.56	426.14	13.06	-71.50
CCN(CC1=CC=C(C[NH+](C)C)C=C1)C(=O)CC1=CC(C(=O)[O-])=CS1	REAL300004399701	0	49	0.0	-84.76	406.70	11.94	-72.82
CCN(CC1=CC=C(C[NH+](C)C)C=C1)C(=O)CC1=CC=C(C(=O)[O-])C(F)=C1	REAL300004399702	0	52	0.0	-86.49	419.69	12.83	-73.66
CCN(CC1=CC=C(C[NH+](C)C)C=C1)C(=O)[C@H]1[C@@H](C(=O)[O-])C1(C)C	REAL300004399703	0	52	0.0	-80.19	391.77	11.43	-68.76
CCN(CC1=CC=C(C[NH+](C)C)C=C1)C(=O)C12CCC(C(=O)[O-])(CC1)CC2	REAL300004399704	0	59	0.0	-76.26	414.14	12.10	-64.16
CN1C=C(CN2CCN(C(=O)C[N@@H+]3CCCC(C(=O)[O-])C3)CC2)C=N1	REAL300004399782	0	52	0.0	-51.40	391.11	6.48	-44.92
CN1C=C(CN2CCN(C(=O)C[N@H+]3CCCC(C(=O)[O-])C3)CC2)C=N1	REAL300004399782	1	52	0.0	-47.16	382.63	5.85	-41.31
O=C([O-])C1CCC[N@H+](CC(=O)N(CCC2=CC=CC=N2)CC2=CC=C(F)C=C2)C1	REAL300004399957	0	55	0.0	-59.50	425.23	12.28	-47.22
O=C([O-])C1CCC[N@@H+](CC(=O)N(CCC2=CC=CC=N2)CC2=CC=C(F)C=C2)C1	REAL300004399957	1	55	0.0	-53.98	430.15	12.23	-41.75
O=C([O-])C1CCC[N@H+](CC(=O)NCC2=NC(C3=CC=NC=C3)=CS2)C1	REAL300004400133	1	45	0.0	-52.76	374.99	6.39	-46.37
O=C([O-])C1CCC[N@@H+](CC(=O)NCC2=NC(C3=CC=NC=C3)=CS2)C1	REAL300004400133	1	45	0.0	-52.42	368.80	6.37	-46.05
C[N@@H+](CC1=CC=CC=C1)CC1CCN(C(=O)C2=CC=C(C(=O)[O-])C=C2)CC1	REAL300004400255	0	53	0.0	-79.79	403.41	12.47	-67.32
C[N@H+](CC1=CC=CC=C1)CC1CCN(C(=O)C2=CC=C(C(=O)[O-])C=C2)CC1	REAL300004400255	1	53	0.0	-79.69	403.88	12.51	-67.18
C[N@@H+](CC1=CC=CC=C1)CC1CCN(C(=O)C2=CC=CC(OCC(=O)[O-])=C2)CC1	REAL300004400256	0	57	0.0	-85.87	435.07	12.83	-73.04
C[N@H+](CC1=CC=CC=C1)CC1CCN(C(=O)C2=CC=CC(OCC(=O)[O-])=C2)CC1	REAL300004400256	1	57	0.0	-86.10	434.93	12.80	-73.30
C[N@@H+](CC1=CC=CC=C1)CC1CCN(C(=O)C2=CC=CC(C(=O)[O-])=C2)CC1	REAL300004400257	0	53	0.0	-89.84	403.18	12.49	-77.35
C[N@H+](CC1=CC=CC=C1)CC1CCN(C(=O)C2=CC=CC(C(=O)[O-])=C2)CC1	REAL300004400257	1	53	0.0	-89.01	403.88	12.51	-76.50
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CC[N@@H+]1CCCCC1CNC(=O)C=CC1=CC=C(C(=O)[O-])C=C1	REAL300004400810	0	47	0.0	-76.16	361.23	9.44	-66.72
CC[N@H+]1CCCCC1CNC(=O)C=CC1=CC=C(C(=O)[O-])C=C1	REAL300004400810	1	47	0.0	-77.55	357.24	8.77	-68.78
CC[N@@H+]1CCCCC1CNC(=O)CNS(=O)(=O)C1=CC=C(C(=O)[O-])C=C1	REAL300004400811	0	51	0.0	-73.90	405.53	4.66	-69.24
CC[N@H+]1CCCCC1CNC(=O)CNS(=O)(=O)C1=CC=C(C(=O)[O-])C=C1	REAL300004400811	1	51	0.0	-76.42	401.46	3.97	-72.45
CC[N@@H+]1CCCCC1CNC(=O)C1=CC(C(=O)[O-])=CC([N+](=O)[O-])=C1	REAL300004400812	0	45	0.0	-74.11	354.97	8.94	-65.17
CC[N@H+]1CCCCC1CNC(=O)C1=CC(C(=O)[O-])=CC([N+](=O)[O-])=C1	REAL300004400812	1	45	0.0	-73.79	350.42	8.21	-65.58
CC[N@@H+]1CCCCC1CNC(=O)C1=CC(C(=O)[O-])=CC([N+](=O)[O-])=C1	REAL300004400813	0	45	0.0	-74.11	354.97	8.94	-65.17
CC[N@H+]1CCCCC1CNC(=O)C1=CC(C(=O)[O-])=CC([N+](=O)[O-])=C1	REAL300004400813	1	45	0.0	-73.79	350.42	8.21	-65.58
CC[N@@H+]1CCCCC1CNC(=O)C1=CC=C(N2N=CC(C(=O)[O-])=C2C)C=C1	REAL300004400814	0	53	0.0	-78.91	401.66	9.82	-69.09
CC[N@H+]1CCCCC1CNC(=O)C1=CC=C(N2N=CC(C(=O)[O-])=C2C)C=C1	REAL300004400814	1	53	0.0	-79.33	397.34	9.10	-70.23
CC[N@@H+]1CCCCC1CNC(=O)C1=CC(C(=O)[O-])=NN1C1=CC=CC=C1	REAL300004400815	0	50	0.0	-70.96	384.90	9.27	-61.69
CC[N@H+]1CCCCC1CNC(=O)C1=CC(C(=O)[O-])=NN1C1=CC=CC=C1	REAL300004400815	1	50	0.0	-74.14	380.48	8.57	-65.57
CC[N@@H+]1CCCCC1CNC(=O)CCC1=CC=CC=C1C(=O)[O-]	REAL300004400816	0	49	0.0	-61.51	363.97	9.50	-52.01
CC[N@H+]1CCCCC1CNC(=O)CCC1=CC=CC=C1C(=O)[O-]	REAL300004400816	1	49	0.0	-66.33	363.85	9.48	-56.85
CC[N@@H+]1CCCCC1CNC(=O)C1=CC(C)=C(OCC(=O)[O-])C(C)=C1	REAL300004400817	0	53	0.0	-75.42	396.58	9.56	-65.86
CC[N@H+]1CCCCC1CNC(=O)C1=CC(C)=C(OCC(=O)[O-])C(C)=C1	REAL300004400817	1	53	0.0	-76.17	395.50	9.31	-66.86
CC[N@@H+]1CCCCC1CNC(=O)CC1=CC=CC(C(=O)[O-])=C1	REAL300004400818	0	46	0.0	-79.68	346.16	8.40	-71.28
CC[N@H+]1CCCCC1CNC(=O)CC1=CC=CC(C(=O)[O-])=C1	REAL300004400818	1	46	0.0	-80.03	347.39	8.25	-71.78
CC[N@@H+]1CCCCC1CNC(=O)C1=CC=C(C(=O)[O-])C=C1F	REAL300004400819	0	43	0.0	-72.78	331.34	8.37	-64.41
CC[N@H+]1CCCCC1CNC(=O)C1=CC=C(C(=O)[O-])C=C1F	REAL300004400819	1	43	0.0	-72.81	331.34	8.37	-64.44
CC[N@@H+]1CCCCC1CNC(=O)CC1=CC=C(C(=O)[O-])C=C1	REAL300004400820	0	46	0.0	-84.39	351.49	8.96	-75.43
CC[N@H+]1CCCCC1CNC(=O)CC1=CC=C(C(=O)[O-])C=C1	REAL300004400820	1	46	0.0	-83.63	347.39	8.27	-75.36
CC[N@@H+]1CCCCC1CNC(=O)C1=CC=C(C(=O)[O-])C(C)=N1	REAL300004400821	0	45	0.0	-63.75	336.44	6.39	-57.36
CC[N@H+]1CCCCC1CNC(=O)C1=CC=C(C(=O)[O-])C(C)=N1	REAL300004400821	1	45	0.0	-63.40	336.07	6.34	-57.06
CC[N@@H+]1CCCCC1CNC(=O)C1=CC(Br)=CC(C(=O)[O-])=C1	REAL300004400822	0	43	0.0	-74.82	348.10	8.88	-65.94
CC[N@H+]1CCCCC1CNC(=O)C1=CC(Br)=CC(C(=O)[O-])=C1	REAL300004400822	1	43	0.0	-74.99	343.55	8.15	-66.84
CC[N@@H+]1CCCCC1CNC(=O)C1=CC=CC(CC(=O)[O-])=C1	REAL300004400823	0	46	0.0	-76.00	344.45	8.33	-67.67
CC[N@H+]1CCCCC1CNC(=O)C1=CC=CC(CC(=O)[O-])=C1	REAL300004400823	1	46	0.0	-75.01	344.45	8.32	-66.69
CC[N@@H+]1CCCCC1CNC(=O)C1=CC=CC=C1C1=CC=CC=C1C(=O)[O-]	REAL300004400824	0	53	0.0	-69.14	392.81	11.69	-57.45
CC[N@H+]1CCCCC1CNC(=O)C1=CC=CC=C1C1=CC=CC=C1C(=O)[O-]	REAL300004400824	1	53	0.0	-63.70	392.86	11.66	-52.04
CC[N@@H+]1CCCCC1CNC(=O)C1=C(CC(=O)[O-])OC=C1C	REAL300004400825	0	46	0.0	-68.17	356.12	7.81	-60.36
CC[N@H+]1CCCCC1CNC(=O)C1=C(CC(=O)[O-])OC=C1C	REAL300004400825	1	46	0.0	-72.93	351.60	7.08	-65.85
CC[N@@H+]1CCCCC1CNC(=O)CC1CCC(C(=O)[O-])CC1	REAL300004400826	0	52	0.0	-78.18	371.62	9.21	-68.97
CC[N@H+]1CCCCC1CNC(=O)CC1CCC(C(=O)[O-])CC1	REAL300004400826	1	52	0.0	-77.65	371.52	9.19	-68.46
CC[N@@H+]1CCCCC1CNC(=O)C12CCC(C(=O)[O-])(CC1)C2	REAL300004400827	0	50	0.0	-80.60	360.90	8.65	-71.95
CC[N@H+]1CCCCC1CNC(=O)C12CCC(C(=O)[O-])(CC1)C2	REAL300004400827	1	50	0.0	-67.45	355.07	8.09	-59.36
CC[N@@H+]1CCCCC1CNC(=O)C12CCC(C(=O)[O-])(CC1)CC2	REAL300004400828	0	53	0.0	-75.10	365.83	8.47	-66.63
CC[N@H+]1CCCCC1CNC(=O)C12CCC(C(=O)[O-])(CC1)CC2	REAL300004400828	1	53	0.0	-74.68	370.39	9.18	-65.50
CC[N@@H+]1CCCCC1CNC(=O)C1=CC=NC2=C(C(=O)[O-])C=NN21	REAL300004400829	0	45	0.0	-70.20	348.69	7.59	-62.61
CC[N@H+]1CCCCC1CNC(=O)C1=CC=NC2=C(C(=O)[O-])C=NN21	REAL300004400829	1	45	0.0	-70.13	348.61	7.57	-62.56
CC[N@@H+]1CCCCC1CNC(=O)C1=C(CC(=O)[O-])C2=CC=CC=C2N1	REAL300004400830	0	50	0.0	-75.63	378.86	8.97	-66.66
CC[N@H+]1CCCCC1CNC(=O)C1=C(CC(=O)[O-])C2=CC=CC=C2N1	REAL300004400830	1	50	0.0	-79.06	378.97	8.99	-70.07
CC[N@@H+]1CCCCC1CNC(=O)CC1CCCC2=CC=C(C(=O)[O-])C=C21	REAL300004400831	0	56	0.0	-67.11	405.78	11.17	-55.94
CC[N@H+]1CCCCC1CNC(=O)CC1CCCC2=CC=C(C(=O)[O-])C=C21	REAL300004400831	1	56	0.0	-72.04	401.31	10.44	-61.60
CC[N@@H+]1CCCCC1CNC(=O)C1=CC=C(C=CC(=O)[O-])O1	REAL300004400832	0	44	0.0	-65.12	341.82	7.14	-57.98
CC[N@H+]1CCCCC1CNC(=O)C1=CC=C(C=CC(=O)[O-])O1	REAL300004400832	1	44	0.0	-59.67	341.04	7.32	-52.35
CC[N@@H+]1CCCCC1CNC(=O)C1(C(=O)[O-])CC2(CCC2)C1	REAL300004400833	0	50	0.0	-45.39	360.52	8.96	-36.43
CC[N@H+]1CCCCC1CNC(=O)C1(C(=O)[O-])CC2(CCC2)C1	REAL300004400833	1	50	0.0	-56.36	358.33	8.30	-48.06
CC[N@@H+]1CCCCC1CNC(=O)C1=CC=C(OCC(=O)[O-])C=C1	REAL300004400834	0	47	0.0	-71.79	357.72	8.55	-63.24
CC[N@H+]1CCCCC1CNC(=O)C1=CC=C(OCC(=O)[O-])C=C1	REAL300004400834	1	47	0.0	-73.44	353.73	7.87	-65.57
CC[N@@H+]1CCCCC1CNC(=O)C1CC(C(=O)[O-])=NN1C1=CC=CC=C1	REAL300004400835	0	52	0.0	-76.92	389.31	8.30	-68.62
CC[N@H+]1CCCCC1CNC(=O)C1CC(C(=O)[O-])=NN1C1=CC=CC=C1	REAL300004400835	1	52	0.0	-81.63	390.55	8.16	-73.47
CC[N@@H+]1CCCCC1CNC(=O)C1=CC=C(CC(=O)[O-])C=C1	REAL300004400836	0	46	0.0	-69.10	343.69	8.51	-60.59
CC[N@H+]1CCCCC1CNC(=O)C1=CC=C(CC(=O)[O-])C=C1	REAL300004400836	1	46	0.0	-70.07	344.90	8.35	-61.72
CC[N@@H+]1CCCCC1CNC(=O)C1=CC=C(C=CC(=O)[O-])C=C1	REAL300004400837	0	47	0.0	-74.23	353.59	9.02	-65.21
CC[N@H+]1CCCCC1CNC(=O)C1=CC=C(C=CC(=O)[O-])C=C1	REAL300004400837	1	47	0.0	-75.34	354.80	8.87	-66.47
CC[N@@H+]1CCCCC1CNC(=O)C=CC1=CC(C(=O)[O-])=CO1	REAL300004400838	0	44	0.0	-72.01	345.79	7.70	-64.31
CC[N@H+]1CCCCC1CNC(=O)C=CC1=CC(C(=O)[O-])=CO1	REAL300004400838	1	44	0.0	-73.71	341.79	7.03	-66.68
CC[N@@H+]1CCCCC1CNC(=O)C1=CC=CC=C1CCC(=O)[O-]	REAL300004400839	0	49	0.0	-77.38	361.56	9.81	-67.57
CC[N@H+]1CCCCC1CNC(=O)C1=CC=CC=C1CCC(=O)[O-]	REAL300004400839	1	49	0.0	-76.33	361.83	9.79	-66.54
CC[N@@H+]1CCCCC1CNC(=O)COCC1=C(C(=O)[O-])N=CO1	REAL300004400840	0	46	0.0	-81.21	354.25	3.47	-77.74
CC[N@H+]1CCCCC1CNC(=O)COCC1=C(C(=O)[O-])N=CO1	REAL300004400840	1	46	0.0	-80.57	355.49	3.32	-77.25
CC[N@@H+]1CCCCC1CNC(=O)C=CC1=CC=C(C(=O)[O-])O1	REAL300004400841	0	44	0.0	-66.14	347.32	8.06	-58.08
CC[N@H+]1CCCCC1CNC(=O)C=CC1=CC=C(C(=O)[O-])O1	REAL300004400841	1	44	0.0	-69.13	342.87	7.35	-61.78
CC[N@@H+]1CCCCC1CNC(=O)C1=CC=C(C)C(C(=O)[O-])=C1	REAL300004400842	0	46	0.0	-82.20	338.53	8.13	-74.07
CC[N@H+]1CCCCC1CNC(=O)C1=CC=C(C)C(C(=O)[O-])=C1	REAL300004400842	1	46	0.0	-81.47	338.37	8.09	-73.38
CC[N@@H+]1CCCCC1CNC(=O)C1=CC(C(=O)[O-])=CN=C1C	REAL300004400843	0	45	0.0	-56.62	338.00	7.11	-49.51
CC[N@H+]1CCCCC1CNC(=O)C1=CC(C(=O)[O-])=CN=C1C	REAL300004400843	1	45	0.0	-56.49	338.00	7.13	-49.36
CC[N@@H+]1CCCCC1CNC(=O)CCCN1C=CC(C(=O)[O-])=N1	REAL300004400844	0	49	0.0	-90.77	376.50	7.81	-82.96
CC[N@H+]1CCCCC1CNC(=O)CCCN1C=CC(C(=O)[O-])=N1	REAL300004400844	1	49	0.0	-91.73	376.40	7.80	-83.93
CC[N@@H+]1CCCCC1CNC(=O)[C@H]1CC[C@@H](CCC(=O)[O-])O1	REAL300004400845	0	50	0.0	-79.47	365.79	7.53	-71.94
CC[N@H+]1CCCCC1CNC(=O)[C@H]1CC[C@@H](CCC(=O)[O-])O1	REAL300004400845	1	50	0.0	-80.07	366.29	7.51	-72.56
CC[N@@H+]1CCCCC1CNC(=O)CC[C@@H]1C[C@H](C(=O)[O-])CO1	REAL300004400846	0	50	0.0	-71.26	369.64	7.10	-64.16
CC[N@H+]1CCCCC1CNC(=O)CC[C@@H]1C[C@H](C(=O)[O-])CO1	REAL300004400846	1	50	0.0	-72.15	369.54	7.07	-65.08
CC[N@@H+]1CCCCC1CNC(=O)[C@@H]1C2C=CC(CC2)[C@@H]1C(=O)[O-]	REAL300004400847	0	51	0.0	-50.30	357.22	9.15	-41.15
CC[N@H+]1CCCCC1CNC(=O)[C@@H]1C2C=CC(CC2)[C@@H]1C(=O)[O-]	REAL300004400847	1	51	0.0	-60.18	357.69	9.58	-50.60
CC[N@@H+]1CCCCC1CNC(=O)CN1CCCC(C(=O)[O-])C1	REAL300004400848	1	51	0.0	-71.74	361.71	5.96	-65.78
CC[N@H+]1CCCCC1CNC(=O)CN1CCCC(C(=O)[O-])C1	REAL300004400848	1	51	0.0	-75.50	367.60	6.38	-69.12
CC[N@@H+]1CCCCC1CNC(=O)C1(C(=O)[O-])CC1C1=CC=CC=C1	REAL300004400849	0	50	0.0	-53.78	362.30	9.60	-44.18
CC[N@H+]1CCCCC1CNC(=O)C1(C(=O)[O-])CC1C1=CC=CC=C1	REAL300004400849	1	50	0.0	-54.98	364.76	9.56	-45.42
CC[N@@H+]1CCCCC1CNC(=O)C1=C(CC(=O)[O-])C2=CC=CC=C2N1	REAL300004400850	0	50	0.0	-75.63	378.86	8.97	-66.66
CC[N@H+]1CCCCC1CNC(=O)C1=C(CC(=O)[O-])C2=CC=CC=C2N1	REAL300004400850	1	50	0.0	-79.06	378.97	8.99	-70.07
CC[N@@H+]1CCCCC1CNC(=O)CN1C=C(C(=O)[O-])C2=CC=CC=C21	REAL300004400851	0	50	0.0	-90.18	384.73	10.38	-79.80
CC[N@H+]1CCCCC1CNC(=O)CN1C=C(C(=O)[O-])C2=CC=CC=C21	REAL300004400851	1	50	0.0	-93.64	384.84	10.41	-83.23
CC[N@@H+]1CCCCC1CNC(=O)C1=CC(C(=O)[O-])=CC=C1C	REAL300004400852	0	46	0.0	-57.19	342.56	8.95	-48.24
CC[N@H+]1CCCCC1CNC(=O)C1=CC(C(=O)[O-])=CC=C1C	REAL300004400852	1	46	0.0	-56.44	342.80	8.94	-47.50
CC[N@@H+]1CCCCC1CNC(=O)C1=CN=CC(C(=O)[O-])=C1C	REAL300004400853	0	45	0.0	-72.18	332.44	7.06	-65.12
CC[N@H+]1CCCCC1CNC(=O)C1=CN=CC(C(=O)[O-])=C1C	REAL300004400853	1	45	0.0	-72.01	332.42	7.05	-64.96
CC[N@@H+]1CCCCC1CNC(=O)C1=CC=C(C(=O)[O-])C=C1C	REAL300004400854	0	46	0.0	-72.30	342.55	8.94	-63.36
CC[N@H+]1CCCCC1CNC(=O)C1=CC=C(C(=O)[O-])C=C1C	REAL300004400854	1	46	0.0	-71.73	342.50	8.92	-62.81
CC[N@@H+]1CCCCC1CNC(=O)C1=CC=C(C(=O)[O-])C=C1Cl	REAL300004400855	0	43	0.0	-71.30	339.30	8.79	-62.51
CC[N@H+]1CCCCC1CNC(=O)C1=CC=C(C(=O)[O-])C=C1Cl	REAL300004400855	1	43	0.0	-71.29	339.30	8.79	-62.50
CC[N@@H+]1CCCCC1CNC(=O)C1CC2(CC(C(=O)[O-])C2)C1	REAL300004400856	0	50	0.0	-73.06	367.42	9.14	-63.92
CC[N@H+]1CCCCC1CNC(=O)C1CC2(CC(C(=O)[O-])C2)C1	REAL300004400856	1	50	0.0	-72.22	362.15	8.59	-63.63
CC[N@@H+]1CCCCC1CNC(=O)C1=CC(OC)=CC(C(=O)[O-])=N1	REAL300004400857	0	46	0.0	-52.73	354.67	5.88	-46.85
CC[N@H+]1CCCCC1CNC(=O)C1=CC(OC)=CC(C(=O)[O-])=N1	REAL300004400857	1	46	0.0	-52.65	354.67	5.89	-46.76
CC[N@@H+]1CCCCC1CNC(=O)C1=CC=C(CCC(=O)[O-])C=C1	REAL300004400858	0	49	0.0	-72.05	365.09	9.32	-62.73
CC[N@H+]1CCCCC1CNC(=O)C1=CC=C(CCC(=O)[O-])C=C1	REAL300004400858	1	49	0.0	-72.13	365.84	9.13	-63.00
CC[N@@H+]1CCCCC1CNC(=O)C1CC2(C1)C(C(=O)[O-])C2(F)F	REAL300004400859	0	47	0.0	-72.31	358.44	8.13	-64.18
CC[N@H+]1CCCCC1CNC(=O)C1CC2(C1)C(C(=O)[O-])C2(F)F	REAL300004400859	1	47	0.0	-70.20	356.41	8.06	-62.14
CC[N@@H+]1CCCCC1CNC(=O)C1=C(C)SC(C(=O)[O-])=C1	REAL300004400860	0	43	0.0	-58.53	336.08	8.12	-50.41
CC[N@H+]1CCCCC1CNC(=O)C1=C(C)SC(C(=O)[O-])=C1	REAL300004400860	1	43	0.0	-58.49	336.08	8.13	-50.36
CC[N@@H+]1CCCCC1CNC(=O)C1=CC2=C(SC(C(=O)[O-])=C2)S1	REAL300004400861	0	43	0.0	-73.49	356.63	8.86	-64.63
CC[N@H+]1CCCCC1CNC(=O)C1=CC2=C(SC(C(=O)[O-])=C2)S1	REAL300004400861	1	43	0.0	-73.48	356.63	8.86	-64.62
CC[N@@H+]1CCCCC1CNC(=O)C1=CC(OC)=CC(C(=O)[O-])=C1Cl	REAL300004400862	0	47	0.0	-75.15	364.54	7.97	-67.18
CC[N@H+]1CCCCC1CNC(=O)C1=CC(OC)=CC(C(=O)[O-])=C1Cl	REAL300004400862	1	47	0.0	-75.49	359.20	7.41	-68.08
CC[N@@H+]1CCCCC1CNC(=O)C1=C(F)C=CC(C(=O)[O-])=C1C	REAL300004400863	0	46	0.0	-63.99	354.75	8.69	-55.30
CC[N@H+]1CCCCC1CNC(=O)C1=C(F)C=CC(C(=O)[O-])=C1C	REAL300004400863	1	46	0.0	-59.96	350.73	8.56	-51.40
CC[N@@H+]1CCCCC1CNC(=O)C1=CC2=C(C(=O)[O-])C=CC=C2S1	REAL300004400864	0	46	0.0	-79.72	361.99	9.56	-70.16
CC[N@H+]1CCCCC1CNC(=O)C1=CC2=C(C(=O)[O-])C=CC=C2S1	REAL300004400864	1	46	0.0	-80.07	357.49	8.82	-71.25
CC[N@@H+]1CCCCC1CNC(=O)CCC1=CC=CN=C1C(=O)[O-]	REAL300004400865	0	48	0.0	-73.14	355.83	7.06	-66.08
CC[N@H+]1CCCCC1CNC(=O)CCC1=CC=CN=C1C(=O)[O-]	REAL300004400865	1	48	0.0	-64.82	359.85	7.72	-57.10
CC[N@@H+]1CCCCC1CNC(=O)/C=C/C1=CC=C(C(=O)[O-])C=C1	REAL300004400866	0	47	0.0	-77.08	356.79	8.75	-68.33
CC[N@H+]1CCCCC1CNC(=O)/C=C/C1=CC=C(C(=O)[O-])C=C1	REAL300004400866	1	47	0.0	-76.75	356.01	8.92	-67.83
CC[N@@H+]1CCCCC1CNC(=O)C1(C(=O)[O-])CC2(CCC2)C1	REAL300004400867	0	50	0.0	-45.39	360.52	8.96	-36.43
CC[N@H+]1CCCCC1CNC(=O)C1(C(=O)[O-])CC2(CCC2)C1	REAL300004400867	1	50	0.0	-56.36	358.33	8.30	-48.06
CC[N@@H+]1CCCCC1CNC(=O)C1=CC2=C(N1)C(C(=O)[O-])=CS2	REAL300004400868	0	44	0.0	-59.97	351.99	7.29	-52.68
CC[N@H+]1CCCCC1CNC(=O)C1=CC2=C(N1)C(C(=O)[O-])=CS2	REAL300004400868	1	44	0.0	-59.96	351.99	7.30	-52.66
CC[N@@H+]1CCCCC1CNC(=O)C1=CC2=C(C=C(C(=O)[O-])S2)N1	REAL300004400869	0	44	0.0	-73.57	352.07	7.41	-66.16
CC[N@H+]1CCCCC1CNC(=O)C1=CC2=C(C=C(C(=O)[O-])S2)N1	REAL300004400869	1	44	0.0	-74.03	352.18	7.43	-66.60
CC[N@@H+]1CCCCC1CNC(=O)C1=CC2=C(N1)C(C(=O)[O-])=CO2	REAL300004400870	0	44	0.0	-62.20	343.35	6.44	-55.76
CC[N@H+]1CCCCC1CNC(=O)C1=CC2=C(N1)C(C(=O)[O-])=CO2	REAL300004400870	1	44	0.0	-62.24	343.35	6.44	-55.80
CC[N@@H+]1CCCCC1CNC(=O)C1=CC=CC(C(=O)[O-])=C1C	REAL300004400871	0	46	0.0	-79.34	332.40	8.12	-71.22
CC[N@H+]1CCCCC1CNC(=O)C1=CC=CC(C(=O)[O-])=C1C	REAL300004400871	1	46	0.0	-80.63	331.65	8.29	-72.34
CC[N@@H+]1CCCCC1CNC(=O)C=CC1=CC=C(C(=O)[O-])N=C1	REAL300004400872	0	46	0.0	-77.68	357.12	7.68	-70.00
CC[N@H+]1CCCCC1CNC(=O)C=CC1=CC=C(C(=O)[O-])N=C1	REAL300004400872	1	46	0.0	-78.47	352.55	6.96	-71.51
CC[N@@H+]1CCCCC1CNC(=O)[C@@H]1[C@H]2CC[C@H](O2)[C@@H]1C(=O)[O-]	REAL300004400873	0	48	0.0	-63.00	342.04	6.27	-56.73
CC[N@H+]1CCCCC1CNC(=O)[C@@H]1[C@H]2CC[C@H](O2)[C@@H]1C(=O)[O-]	REAL300004400873	1	48	0.0	-65.26	347.07	6.46	-58.80
CC[N@@H+]1CCCCC1CNC(=O)C1=CC=CC2=C(C(=O)[O-])C=CC=C12	REAL300004400874	0	49	0.0	-79.86	362.82	10.36	-69.50
CC[N@H+]1CCCCC1CNC(=O)C1=CC=CC2=C(C(=O)[O-])C=CC=C12	REAL300004400874	1	49	0.0	-79.73	362.74	10.33	-69.40
CC[N@@H+]1CCCCC1CNC(=O)CC1=CC=C(C(=O)[O-])C=C1C	REAL300004400875	0	49	0.0	-85.18	368.10	9.40	-75.78
CC[N@H+]1CCCCC1CNC(=O)CC1=CC=C(C(=O)[O-])C=C1C	REAL300004400875	1	49	0.0	-85.78	368.10	9.40	-76.38
CC[N@@H+]1CCCCC1CNC(=O)CC1=CC(C(=O)[O-])=CS1	REAL300004400876	0	43	0.0	-80.36	338.47	7.38	-72.98
CC[N@H+]1CCCCC1CNC(=O)CC1=CC(C(=O)[O-])=CS1	REAL300004400876	1	43	0.0	-78.09	342.94	8.08	-70.01
CC[N@@H+]1CCCCC1CNC(=O)CC1=CC=C(C(=O)[O-])C(F)=C1	REAL300004400877	0	46	0.0	-88.22	350.70	8.44	-79.78
CC[N@H+]1CCCCC1CNC(=O)CC1=CC=C(C(=O)[O-])C(F)=C1	REAL300004400877	1	46	0.0	-86.45	351.93	8.29	-78.16
CC[N@@H+]1CCCCC1CNC(=O)C1=C2CCCCC2=C(C(=O)[O-])S1	REAL300004400878	0	50	0.0	-63.50	375.82	9.82	-53.68
CC[N@H+]1CCCCC1CNC(=O)C1=C2CCCCC2=C(C(=O)[O-])S1	REAL300004400878	1	50	0.0	-63.43	375.84	9.82	-53.61
CC[N@@H+]1CCCCC1CNC(=O)C12CCC(C(=O)[O-])(CC1)CC2	REAL300004400879	0	53	0.0	-75.10	365.83	8.47	-66.63
CC[N@H+]1CCCCC1CNC(=O)C12CCC(C(=O)[O-])(CC1)CC2	REAL300004400879	1	53	0.0	-74.68	370.39	9.18	-65.50
O=C([O-])C1CCC[N@H+](CC(=O)NCCCC2=NC(C3=CC=NC=C3)=CS2)C1	REAL300004400954	0	51	0.0	-53.66	418.05	7.93	-45.73
O=C([O-])C1CCC[N@@H+](CC(=O)NCCCC2=NC(C3=CC=NC=C3)=CS2)C1	REAL300004400954	1	51	0.0	-53.19	411.85	7.91	-45.28
CC(CNC(=O)C1=CC=CC(OCC(=O)[O-])=C1)[N@H+](C)C1CC1	REAL300004400997	0	44	0.0	-81.70	345.20	7.76	-73.94
CC(CNC(=O)C1=CC=CC(OCC(=O)[O-])=C1)[N@@H+](C)C1CC1	REAL300004400997	1	44	0.0	-79.55	344.75	7.69	-71.86
CC(CNC(=O)C1CCCN1S(=O)(=O)C1=CC=C(C(=O)[O-])O1)[N@H+](C)C1CC1	REAL300004400998	0	52	0.0	-65.42	423.21	5.97	-59.45
CC(CNC(=O)C1CCCN1S(=O)(=O)C1=CC=C(C(=O)[O-])O1)[N@@H+](C)C1CC1	REAL300004400998	1	52	0.0	-69.62	414.27	6.43	-63.19
CC(CNC(=O)C1=CC=CC=C1SCC1=C(C(=O)[O-])C=CO1)[N@H+](C)C1CC1	REAL300004400999	0	51	0.0	-82.78	412.31	10.81	-71.97
CC(CNC(=O)C1=CC=CC=C1SCC1=C(C(=O)[O-])C=CO1)[N@@H+](C)C1CC1	REAL300004400999	1	51	0.0	-81.31	411.11	10.51	-70.80
CC(SC1=CC=CC=C1C(=O)NCC(C)[N@H+](C)C1CC1)C(=O)[O-]	REAL300004401000	0	47	0.0	-78.15	370.86	9.64	-68.51
CC(SC1=CC=CC=C1C(=O)NCC(C)[N@@H+](C)C1CC1)C(=O)[O-]	REAL300004401000	1	47	0.0	-79.54	367.34	9.26	-70.28
CCOC1=CC(C(=O)NCC(C)[N@H+](C)C2CC2)=CC=C1OCC(=O)[O-]	REAL300004401001	0	51	0.0	-78.15	400.55	8.37	-69.78
CCOC1=CC(C(=O)NCC(C)[N@@H+](C)C2CC2)=CC=C1OCC(=O)[O-]	REAL300004401001	1	51	0.0	-76.83	389.19	8.77	-68.06
CC(CNC(=O)CCC1=CC=C(C(=O)[O-])C=C1)[N@H+](C)C1CC1	REAL300004401002	0	46	0.0	-76.10	362.08	9.29	-66.81
CC(CNC(=O)CCC1=CC=C(C(=O)[O-])C=C1)[N@@H+](C)C1CC1	REAL300004401002	1	46	0.0	-76.03	355.84	9.40	-66.63
CC(CNC(=O)C=CC1=CC=C(C(=O)[O-])C=C1)[N@H+](C)C1CC1	REAL300004401003	0	44	0.0	-77.83	348.01	8.62	-69.21
CC(CNC(=O)C=CC1=CC=C(C(=O)[O-])C=C1)[N@@H+](C)C1CC1	REAL300004401003	1	44	0.0	-76.28	348.09	8.62	-67.66
CC(CNC(=O)CNS(=O)(=O)C1=CC=C(C(=O)[O-])C=C1)[N@H+](C)C1CC1	REAL300004401004	0	48	0.0	-76.49	392.21	3.82	-72.67
CC(CNC(=O)CNS(=O)(=O)C1=CC=C(C(=O)[O-])C=C1)[N@@H+](C)C1CC1	REAL300004401004	1	48	0.0	-75.17	392.27	3.81	-71.36
CC(CNC(=O)C1=CC(C(=O)[O-])=CC([N+](=O)[O-])=C1)[N@H+](C)C1CC1	REAL300004401005	0	42	0.0	-56.62	341.66	8.09	-48.53
CC(CNC(=O)C1=CC(C(=O)[O-])=CC([N+](=O)[O-])=C1)[N@@H+](C)C1CC1	REAL300004401005	1	42	0.0	-56.05	341.83	8.09	-47.96
CC1=NN(C2=CC=C(C(=O)NCC(C)[N@H+](C)C3CC3)C=C2)C(C)=C1CCC(=O)[O-]	REAL300004401006	0	59	0.0	-78.12	454.91	11.43	-66.69
CC1=NN(C2=CC=C(C(=O)NCC(C)[N@@H+](C)C3CC3)C=C2)C(C)=C1CCC(=O)[O-]	REAL300004401006	1	59	0.0	-77.95	453.68	11.12	-66.83
CC(CNC(=O)C1=CC(C(=O)[O-])=CC([N+](=O)[O-])=C1)[N@H+](C)C1CC1	REAL300004401007	0	42	0.0	-56.62	341.66	8.09	-48.53
CC(CNC(=O)C1=CC(C(=O)[O-])=CC([N+](=O)[O-])=C1)[N@@H+](C)C1CC1	REAL300004401007	1	42	0.0	-56.05	341.83	8.09	-47.96
CC1=C(C(=O)[O-])C=NN1C1=CC=C(C(=O)NCC(C)[N@H+](C)C2CC2)C=C1	REAL300004401008	0	50	0.0	-79.44	390.99	9.36	-70.08
CC1=C(C(=O)[O-])C=NN1C1=CC=C(C(=O)NCC(C)[N@@H+](C)C2CC2)C=C1	REAL300004401008	1	50	0.0	-79.20	389.78	9.05	-70.15
CC(CNC(=O)C1=CC(C(=O)[O-])=NN1C1=CC=CC=C1)[N@H+](C)C1CC1	REAL300004401009	0	47	0.0	-70.59	373.91	8.81	-61.78
CC(CNC(=O)C1=CC(C(=O)[O-])=NN1C1=CC=CC=C1)[N@@H+](C)C1CC1	REAL300004401009	1	47	0.0	-69.40	372.43	8.46	-60.94
CC(CNC(=O)CCC1=CC=CC=C1C(=O)[O-])[N@H+](C)C1CC1	REAL300004401010	0	46	0.0	-67.20	355.48	8.66	-58.54
CC(CNC(=O)CCC1=CC=CC=C1C(=O)[O-])[N@@H+](C)C1CC1	REAL300004401010	1	46	0.0	-61.84	351.00	8.67	-53.17
CC1=CC(C(=O)NCC(C)[N@H+](C)C2CC2)=CC(C)=C1OCC(=O)[O-]	REAL300004401011	0	50	0.0	-74.85	391.12	9.63	-65.22
CC1=CC(C(=O)NCC(C)[N@@H+](C)C2CC2)=CC(C)=C1OCC(=O)[O-]	REAL300004401011	1	50	0.0	-75.13	393.87	9.29	-65.84
CC(CNC(=O)C1=CC(Br)=CC(C(=O)[O-])=C1)[N@H+](C)C1CC1	REAL300004401012	0	40	0.0	-76.57	334.78	8.03	-68.54
CC(CNC(=O)C1=CC(Br)=CC(C(=O)[O-])=C1)[N@@H+](C)C1CC1	REAL300004401012	1	40	0.0	-74.35	334.96	8.03	-66.32
CC(CNC(=O)C1=CC=CC=C1C1=CC=CC=C1C(=O)[O-])[N@H+](C)C1CC1	REAL300004401013	0	50	0.0	-67.94	384.65	10.74	-57.20
CC(CNC(=O)C1=CC=CC=C1C1=CC=CC=C1C(=O)[O-])[N@@H+](C)C1CC1	REAL300004401013	1	50	0.0	-59.40	381.57	10.66	-48.74
CC(CNC(=O)C12CCC(C(=O)[O-])(CC1)CC2)[N@H+](C)C1CC1	REAL300004401014	0	50	0.0	-74.54	362.22	8.28	-66.26
CC(CNC(=O)C12CCC(C(=O)[O-])(CC1)CC2)[N@@H+](C)C1CC1	REAL300004401014	1	50	0.0	-73.64	351.24	8.75	-64.89
CC(CNC(=O)C1=CC=NC2=C(C(=O)[O-])C=NN21)[N@H+](C)C1CC1	REAL300004401015	0	42	0.0	-69.50	337.86	7.09	-62.41
CC(CNC(=O)C1=CC=NC2=C(C(=O)[O-])C=NN21)[N@@H+](C)C1CC1	REAL300004401015	1	42	0.0	-73.74	340.79	6.77	-66.97
CC(CNC(=O)C1=C(CC(=O)[O-])C2=CC=CC=C2N1)[N@H+](C)C1CC1	REAL300004401016	0	47	0.0	-77.20	360.89	8.61	-68.59
CC(CNC(=O)C1=C(CC(=O)[O-])C2=CC=CC=C2N1)[N@@H+](C)C1CC1	REAL300004401016	1	47	0.0	-77.46	366.85	8.22	-69.24
CC(CNC(=O)CC1CCCC2=CC=C(C(=O)[O-])C=C21)[N@H+](C)C1CC1	REAL300004401017	0	53	0.0	-66.84	388.63	10.79	-56.05
CC(CNC(=O)CC1CCCC2=CC=C(C(=O)[O-])C=C21)[N@@H+](C)C1CC1	REAL300004401017	1	53	0.0	-65.71	392.17	10.36	-55.35
CC(CNC(=O)C1=CC=C(OCC(=O)[O-])C=C1)[N@H+](C)C1CC1	REAL300004401018	0	44	0.0	-72.26	347.01	8.07	-64.19
CC(CNC(=O)C1=CC=C(OCC(=O)[O-])C=C1)[N@@H+](C)C1CC1	REAL300004401018	1	44	0.0	-71.35	338.38	8.12	-63.23
CC(CNC(=O)C1CC(C(=O)[O-])=NN1C1=CC=CC=C1)[N@H+](C)C1CC1	REAL300004401019	0	49	0.0	-79.32	386.59	7.98	-71.34
CC(CNC(=O)C1CC(C(=O)[O-])=NN1C1=CC=CC=C1)[N@@H+](C)C1CC1	REAL300004401019	1	49	0.0	-81.74	384.13	8.36	-73.38
CC(CNC(=O)C1=CC=C(C=CC(=O)[O-])C=C1)[N@H+](C)C1CC1	REAL300004401020	0	44	0.0	-74.00	348.09	9.09	-64.91
CC(CNC(=O)C1=CC=C(C=CC(=O)[O-])C=C1)[N@@H+](C)C1CC1	REAL300004401020	1	44	0.0	-73.07	339.45	9.12	-63.95
CC(CNC(=O)C1=CC=CC=C1CCC(=O)[O-])[N@H+](C)C1CC1	REAL300004401021	0	46	0.0	-77.53	351.33	9.35	-68.18
CC(CNC(=O)C1=CC=CC=C1CCC(=O)[O-])[N@@H+](C)C1CC1	REAL300004401021	1	46	0.0	-76.30	349.25	8.98	-67.32
CC(CNC(=O)COCC1=C(C(=O)[O-])N=CO1)[N@H+](C)C1CC1	REAL300004401022	0	43	0.0	-80.52	346.26	3.18	-77.34
CC(CNC(=O)COCC1=C(C(=O)[O-])N=CO1)[N@@H+](C)C1CC1	REAL300004401022	1	43	0.0	-78.37	346.32	3.17	-75.20
CC(CNC(=O)CCCN1C=CC(C(=O)[O-])=N1)[N@H+](C)C1CC1	REAL300004401023	0	46	0.0	-94.16	363.18	6.97	-87.19
CC(CNC(=O)CCCN1C=CC(C(=O)[O-])=N1)[N@@H+](C)C1CC1	REAL300004401023	1	46	0.0	-92.14	363.24	6.97	-85.17
CC(CNC(=O)[C@@H]1C2C=CC(CC2)[C@@H]1C(=O)[O-])[N@H+](C)C1CC1	REAL300004401024	0	48	0.0	-44.47	337.60	8.91	-35.56
CC(CNC(=O)[C@@H]1C2C=CC(CC2)[C@@H]1C(=O)[O-])[N@@H+](C)C1CC1	REAL300004401024	1	48	0.0	-43.83	337.30	8.79	-35.04
CC(CNC(=O)C1(C(=O)[O-])CC1C1=CC=CC=C1)[N@H+](C)C1CC1	REAL300004401025	0	47	0.0	-45.39	354.08	9.51	-35.88
CC(CNC(=O)C1(C(=O)[O-])CC1C1=CC=CC=C1)[N@@H+](C)C1CC1	REAL300004401025	1	47	0.0	-44.69	360.88	9.20	-35.49
CC(CNC(=O)C1=C(CC(=O)[O-])C2=CC=CC=C2N1)[N@H+](C)C1CC1	REAL300004401026	0	47	0.0	-77.20	360.89	8.61	-68.59
CC(CNC(=O)C1=C(CC(=O)[O-])C2=CC=CC=C2N1)[N@@H+](C)C1CC1	REAL300004401026	1	47	0.0	-77.46	366.85	8.22	-69.24
CC(CNC(=O)CN1C=C(C(=O)[O-])C2=CC=CC=C21)[N@H+](C)C1CC1	REAL300004401027	0	47	0.0	-90.88	376.49	9.54	-81.34
CC(CNC(=O)CN1C=C(C(=O)[O-])C2=CC=CC=C21)[N@@H+](C)C1CC1	REAL300004401027	1	47	0.0	-90.16	367.95	10.06	-80.10
CC(CNC(=O)C1=CC=C(C(=O)[O-])C=C1Cl)[N@H+](C)C1CC1	REAL300004401028	0	40	0.0	-69.83	320.62	8.35	-61.48
CC(CNC(=O)C1=CC=C(C(=O)[O-])C=C1Cl)[N@@H+](C)C1CC1	REAL300004401028	1	40	0.0	-70.80	326.19	7.92	-62.88
COC1=CC(C(=O)[O-])=NC(C(=O)NCC(C)[N@H+](C)C2CC2)=C1	REAL300004401029	0	43	0.0	-51.96	343.82	5.37	-46.59
COC1=CC(C(=O)[O-])=NC(C(=O)NCC(C)[N@@H+](C)C2CC2)=C1	REAL300004401029	1	43	0.0	-50.48	342.67	5.07	-45.41
CC(CNC(=O)C1=CC=C(CCC(=O)[O-])C=C1)[N@H+](C)C1CC1	REAL300004401030	0	46	0.0	-71.80	359.59	9.38	-62.42
CC(CNC(=O)C1=CC=C(CCC(=O)[O-])C=C1)[N@@H+](C)C1CC1	REAL300004401030	1	46	0.0	-70.91	350.97	9.41	-61.50
CC(CNC(=O)C1CC2(C1)C(C(=O)[O-])C2(F)F)[N@H+](C)C1CC1	REAL300004401031	0	44	0.0	-73.19	347.57	7.93	-65.26
CC(CNC(=O)C1CC2(C1)C(C(=O)[O-])C2(F)F)[N@@H+](C)C1CC1	REAL300004401031	1	44	0.0	-71.59	348.76	7.98	-63.61
CC(CNC(=O)C1=CC2=C(SC(C(=O)[O-])=C2)S1)[N@H+](C)C1CC1	REAL300004401032	0	40	0.0	-73.13	339.53	8.44	-64.69
CC(CNC(=O)C1=CC2=C(SC(C(=O)[O-])=C2)S1)[N@@H+](C)C1CC1	REAL300004401032	1	40	0.0	-72.78	344.27	8.04	-64.74
COC1=CC(C(=O)[O-])=C(Cl)C(C(=O)NCC(C)[N@H+](C)C2CC2)=C1	REAL300004401033	0	44	0.0	-74.06	345.84	7.53	-66.53
COC1=CC(C(=O)[O-])=C(Cl)C(C(=O)NCC(C)[N@@H+](C)C2CC2)=C1	REAL300004401033	1	44	0.0	-73.79	351.74	7.16	-66.63
CC1=C(C(=O)[O-])C=CC(F)=C1C(=O)NCC(C)[N@H+](C)C1CC1	REAL300004401034	0	43	0.0	-62.80	337.79	7.73	-55.07
CC1=C(C(=O)[O-])C=CC(F)=C1C(=O)NCC(C)[N@@H+](C)C1CC1	REAL300004401034	1	43	0.0	-60.32	333.33	8.20	-52.12
CC(CNC(=O)C1=CC2=C(C(=O)[O-])C=CC=C2S1)[N@H+](C)C1CC1	REAL300004401035	0	43	0.0	-78.85	351.17	9.08	-69.77
CC(CNC(=O)C1=CC2=C(C(=O)[O-])C=CC=C2S1)[N@@H+](C)C1CC1	REAL300004401035	1	43	0.0	-79.83	353.94	8.72	-71.11
CC(CNC(=O)CCC1=CC=CN=C1C(=O)[O-])[N@H+](C)C1CC1	REAL300004401036	0	45	0.0	-71.08	351.52	6.88	-64.20
CC(CNC(=O)CCC1=CC=CN=C1C(=O)[O-])[N@@H+](C)C1CC1	REAL300004401036	1	45	0.0	-67.39	343.74	7.40	-59.99
CC(CNC(=O)/C=C/C1=CC=C(C(=O)[O-])C=C1)[N@H+](C)C1CC1	REAL300004401037	0	44	0.0	-76.19	350.54	8.99	-67.20
CC(CNC(=O)/C=C/C1=CC=C(C(=O)[O-])C=C1)[N@@H+](C)C1CC1	REAL300004401037	1	44	0.0	-76.28	348.09	8.62	-67.66
CC(CNC(=O)C1=CC2=C(N1)C(C(=O)[O-])=CS2)[N@H+](C)C1CC1	REAL300004401038	0	41	0.0	-59.38	341.19	6.80	-52.58
CC(CNC(=O)C1=CC2=C(N1)C(C(=O)[O-])=CS2)[N@@H+](C)C1CC1	REAL300004401038	1	41	0.0	-63.24	343.94	6.46	-56.78
CC(CNC(=O)C1=CC2=C(C=C(C(=O)[O-])S2)N1)[N@H+](C)C1CC1	REAL300004401039	0	41	0.0	-73.41	341.33	6.94	-66.47
CC(CNC(=O)C1=CC2=C(C=C(C(=O)[O-])S2)N1)[N@@H+](C)C1CC1	REAL300004401039	1	41	0.0	-73.20	340.13	6.65	-66.55
CC(CNC(=O)C1=CC2=C(N1)C(C(=O)[O-])=CO2)[N@H+](C)C1CC1	REAL300004401040	0	41	0.0	-61.59	332.50	5.94	-55.65
CC(CNC(=O)C1=CC2=C(N1)C(C(=O)[O-])=CO2)[N@@H+](C)C1CC1	REAL300004401040	1	41	0.0	-60.86	331.30	5.64	-55.22
CC(CNC(=O)C=CC1=CC=C(C(=O)[O-])N=C1)[N@H+](C)C1CC1	REAL300004401041	0	43	0.0	-78.01	348.77	6.83	-71.18
CC(CNC(=O)C=CC1=CC=C(C(=O)[O-])N=C1)[N@@H+](C)C1CC1	REAL300004401041	1	43	0.0	-77.27	343.86	6.84	-70.43
CC(CNC(=O)C1=CC=CC2=C(C(=O)[O-])C=CC=C12)[N@H+](C)C1CC1	REAL300004401042	0	46	0.0	-79.72	354.64	9.57	-70.15
CC(CNC(=O)C1=CC=CC2=C(C(=O)[O-])C=CC=C12)[N@@H+](C)C1CC1	REAL300004401042	1	46	0.0	-80.10	350.49	9.54	-70.56
CC1=CC(C(=O)[O-])=CC=C1CC(=O)NCC(C)[N@H+](C)C1CC1	REAL300004401043	0	46	0.0	-84.25	359.85	8.57	-75.68
CC1=CC(C(=O)[O-])=CC=C1CC(=O)NCC(C)[N@@H+](C)C1CC1	REAL300004401043	1	46	0.0	-86.26	356.17	8.64	-77.62
CC(CNC(=O)CC1=CC=C(C(=O)[O-])C(F)=C1)[N@H+](C)C1CC1	REAL300004401044	0	43	0.0	-89.17	343.34	8.19	-80.98
CC(CNC(=O)CC1=CC=C(C(=O)[O-])C(F)=C1)[N@@H+](C)C1CC1	REAL300004401044	1	43	0.0	-86.92	338.99	8.62	-78.30
CC(CNC(=O)C1=C2CCCCC2=C(C(=O)[O-])S1)[N@H+](C)C1CC1	REAL300004401045	0	47	0.0	-66.07	367.47	8.95	-57.12
CC(CNC(=O)C1=C2CCCCC2=C(C(=O)[O-])S1)[N@@H+](C)C1CC1	REAL300004401045	1	47	0.0	-62.04	363.68	9.02	-53.02
CC(CNC(=O)C12CCC(C(=O)[O-])(CC1)CC2)[N@H+](C)C1CC1	REAL300004401046	0	50	0.0	-74.54	362.22	8.28	-66.26
CC(CNC(=O)C12CCC(C(=O)[O-])(CC1)CC2)[N@@H+](C)C1CC1	REAL300004401046	1	50	0.0	-73.64	351.24	8.75	-64.89
C[NH+](C)C1CCN(C(=O)C2CCCN2S(=O)(=O)C2=CC=C(C(=O)[O-])O2)C1	REAL300004401047	0	49	0.0	-79.79	396.54	6.14	-73.65
C[NH+](C)C1CCN(C(=O)C2=CC=CC=C2SCC2=C(C(=O)[O-])C=CO2)C1	REAL300004401048	0	48	0.0	-87.82	392.66	10.27	-77.55
CC(SC1=CC=CC=C1C(=O)N1CCC([NH+](C)C)C1)C(=O)[O-]	REAL300004401049	0	44	0.0	-80.57	349.34	9.03	-71.54
CCOC1=CC(C(=O)N2CCC([NH+](C)C)C2)=CC=C1OCC(=O)[O-]	REAL300004401050	0	48	0.0	-83.93	372.18	8.10	-75.83
C[NH+](C)C1CCN(C(=O)CNS(=O)(=O)C2=CC=C(C(=O)[O-])C=C2)C1	REAL300004401051	0	45	0.0	-78.45	374.86	4.04	-74.41
C[NH+](C)C1CCN(C(=O)C2=CC(C(=O)[O-])=CC([N+](=O)[O-])=C2)C1	REAL300004401052	0	39	0.0	-65.11	318.28	7.83	-57.28
CC1=NN(C2=CC=C(C(=O)N3CCC([NH+](C)C)C3)C=C2)C(C)=C1CCC(=O)[O-]	REAL300004401053	0	56	0.0	-82.96	429.04	10.77	-72.19
C[NH+](C)C1CCN(C(=O)C2=CC(C(=O)[O-])=CC([N+](=O)[O-])=C2)C1	REAL300004401054	0	39	0.0	-65.11	318.28	7.83	-57.28
CC1=C(C(=O)[O-])C=NN1C1=CC=C(C(=O)N2CCC([NH+](C)C)C2)C=C1	REAL300004401055	0	47	0.0	-84.17	365.12	8.70	-75.47
C[NH+](C)C1CCN(C(=O)C2=CC=C(N3N=CC(C(=O)[O-])=C3C(F)(F)F)C=C2)C1	REAL300004401056	0	47	0.0	-77.15	376.78	8.86	-68.29
C[NH+](C)C1CCN(C(=O)C2CCN(S(=O)(=O)C3=CC=C(C(=O)[O-])O3)CC2)C1	REAL300004401057	0	52	0.0	-82.60	418.72	5.78	-76.82
C[NH+](C)C1CCN(C(=O)C2=CC(C(=O)[O-])=NN2C2=CC=CC=C2)C1	REAL300004401058	0	44	0.0	-79.77	348.05	8.33	-71.44
CC1=CC(C(=O)N2CCC([NH+](C)C)C2)=CC(C)=C1OCC(=O)[O-]	REAL300004401059	0	47	0.0	-81.23	362.83	8.90	-72.33
C[NH+](C)C1CCN(C(=O)C2=CC(Br)=CC(C(=O)[O-])=C2)C1	REAL300004401060	0	37	0.0	-82.14	311.44	7.76	-74.38
C[NH+](C)C1CCN(C(=O)C2=CC=CC=C2C2=CC=CC=C2C(=O)[O-])C1	REAL300004401061	0	47	0.0	-63.59	359.39	10.45	-53.14
C[NH+](C)C1CCN(C(=O)C2=CC=NC3=C(C(=O)[O-])C=NN32)C1	REAL300004401062	0	39	0.0	-93.82	324.05	6.39	-87.43
C[NH+](C)C1CCN(C(=O)C2=C(CC(=O)[O-])C3=CC=CC=C3N2)C1	REAL300004401063	0	44	0.0	-86.58	342.78	8.48	-78.10
C[NH+](C)C1CCN(C(=O)CC2CCCC3=CC=C(C(=O)[O-])C=C32)C1	REAL300004401064	0	50	0.0	-75.47	375.02	10.60	-64.87
C[NH+](C)C1CCN(C(=O)C2CC(C(=O)[O-])=NN2C2=CC=CC=C2)C1	REAL300004401065	0	46	0.0	-85.24	363.72	8.19	-77.05
C[NH+](C)C1CCN(C(=O)C2(C(=O)[O-])CC2C2=CC=CC=C2)C1	REAL300004401066	0	44	0.0	-70.22	338.33	8.97	-61.25
C[NH+](C)C1CCN(C(=O)C2=C(CC(=O)[O-])C3=CC=CC=C3N2)C1	REAL300004401067	0	44	0.0	-86.58	342.78	8.48	-78.10
C[NH+](C)C1CCN(C(=O)CN2C=C(C(=O)[O-])C3=CC=CC=C32)C1	REAL300004401068	0	44	0.0	-95.24	354.17	9.78	-85.46
C[NH+](C)C1CCN(C(=O)C2CC3(C2)C(C(=O)[O-])C3(F)F)C1	REAL300004401069	0	41	0.0	-75.96	330.15	8.17	-67.79
C[NH+](C)C1CCN(C(=O)C2=CC3=C(SC(C(=O)[O-])=C3)S2)C1	REAL300004401070	0	37	0.0	-82.06	320.02	7.93	-74.13
COC1=CC(C(=O)[O-])=C(Cl)C(C(=O)N2CCC([NH+](C)C)C2)=C1	REAL300004401071	0	41	0.0	-78.45	333.74	6.95	-71.50
C[NH+](C)C1CCN(C(=O)C2=CC3=C(C(=O)[O-])C=CC=C3S2)C1	REAL300004401072	0	40	0.0	-90.23	325.38	8.62	-81.61
C[NH+](C)C1CCN(C(=O)C2=CC3=C(N2)C(C(=O)[O-])=CS3)C1	REAL300004401073	0	38	0.0	-69.06	315.85	6.79	-62.27
C[NH+](C)C1CCN(C(=O)C2=CC3=C(C=C(C(=O)[O-])S3)N2)C1	REAL300004401074	0	38	0.0	-79.25	316.04	6.90	-72.35
C[NH+](C)C1CCN(C(=O)C2=CC=CC3=C(C(=O)[O-])C=CC=C23)C1	REAL300004401075	0	43	0.0	-81.79	332.94	9.37	-72.42
C[NH+](C)C1CCN(C(=O)C2=C3CCCCC3=C(C(=O)[O-])S2)C1	REAL300004401076	0	44	0.0	-74.22	339.24	8.88	-65.34
O=C([O-])C1CCC[N@@H+](CC(=O)NC2(CO)CCOCC2)C1	REAL300004401098	0	45	0.0	-47.89	330.79	2.33	-45.56
O=C([O-])C1CCC[N@H+](CC(=O)NC2(CO)CCOCC2)C1	REAL300004401098	1	45	0.0	-48.49	330.94	2.35	-46.14
C[N@H+](CCOC1=CC=CC(CNC(=O)C2(C(=O)[O-])CC2)=C1)C1CCOCC1	REAL300004401118	0	55	0.0	-65.27	421.09	8.06	-57.21
C[N@@H+](CCOC1=CC=CC(CNC(=O)C2(C(=O)[O-])CC2)=C1)C1CCOCC1	REAL300004401118	1	55	0.0	-63.05	419.17	8.27	-54.78
C[N@H+](CCOC1=CC=CC(CNC(=O)C2(C(=O)[O-])CC2)=C1)C1CCOCC1	REAL300004401119	0	55	0.0	-65.27	421.09	8.06	-57.21
C[N@@H+](CCOC1=CC=CC(CNC(=O)C2(C(=O)[O-])CC2)=C1)C1CCOCC1	REAL300004401119	1	55	0.0	-63.05	419.17	8.27	-54.78
C[N@H+](CCOC1=CC=CC(CNC(=O)C2(C(=O)[O-])CCC2)=C1)C1CCOCC1	REAL300004401120	0	58	0.0	-70.25	437.33	8.49	-61.76
C[N@@H+](CCOC1=CC=CC(CNC(=O)C2(C(=O)[O-])CCC2)=C1)C1CCOCC1	REAL300004401120	1	58	0.0	-69.28	435.41	8.70	-60.58
C[N@H+](CCOC1=CC=CC(CNC(=O)C(C)(C)C(=O)[O-])=C1)C1CCOCC1	REAL300004401121	0	57	0.0	-84.66	430.41	8.70	-75.96
C[N@@H+](CCOC1=CC=CC(CNC(=O)C(C)(C)C(=O)[O-])=C1)C1CCOCC1	REAL300004401121	1	57	0.0	-82.84	428.40	8.98	-73.86
C[N@H+](CCOC1=CC=CC(CNC(=O)CCCC(=O)[O-])=C1)C1CCOCC1	REAL300004401122	0	57	0.0	-82.73	437.33	8.11	-74.62
C[N@@H+](CCOC1=CC=CC(CNC(=O)CCCC(=O)[O-])=C1)C1CCOCC1	REAL300004401122	1	57	0.0	-81.39	435.45	8.33	-73.06
CC(CC(=O)[O-])CC(=O)NCC1=CC=CC(OCC[N@H+](C)C2CCOCC2)=C1	REAL300004401123	0	60	0.0	-79.78	448.05	8.77	-71.01
CC(CC(=O)[O-])CC(=O)NCC1=CC=CC(OCC[N@@H+](C)C2CCOCC2)=C1	REAL300004401123	1	60	0.0	-81.27	449.94	8.55	-72.72
C[N@H+](CCOC1=CC=CC(CNC(=O)COCC(=O)[O-])=C1)C1CCOCC1	REAL300004401124	0	55	0.0	-85.11	429.46	7.36	-77.75
C[N@@H+](CCOC1=CC=CC(CNC(=O)COCC(=O)[O-])=C1)C1CCOCC1	REAL300004401124	1	55	0.0	-83.61	427.58	7.58	-76.03
C[N@H+](CCOC1=CC=CC(CNC(=O)[C@H]2CC[C@H]2C(=O)[O-])=C1)C1CCOCC1	REAL300004401125	0	58	0.0	-72.50	438.69	8.36	-64.14
C[N@@H+](CCOC1=CC=CC(CNC(=O)[C@H]2CC[C@H]2C(=O)[O-])=C1)C1CCOCC1	REAL300004401125	1	58	0.0	-68.22	436.75	8.58	-59.64
C[N@H+](CCOC1=CC=CC(CNC(=O)[C@H]2CC[C@H]2C(=O)[O-])=C1)C1CCOCC1	REAL300004401126	0	58	0.0	-72.50	438.69	8.36	-64.14
C[N@@H+](CCOC1=CC=CC(CNC(=O)[C@H]2CC[C@H]2C(=O)[O-])=C1)C1CCOCC1	REAL300004401126	1	58	0.0	-68.22	436.75	8.58	-59.64
C[N@H+](CCOC1=CC=CC(CNC(=O)[C@H]2C[C@H]2C(=O)[O-])=C1)C1CCOCC1	REAL300004401127	0	55	0.0	-75.06	425.34	7.93	-67.13
C[N@@H+](CCOC1=CC=CC(CNC(=O)[C@H]2C[C@H]2C(=O)[O-])=C1)C1CCOCC1	REAL300004401127	1	55	0.0	-88.43	420.57	9.19	-79.24
CCC(C(=O)[O-])C(=O)NCC1=CC=CC(OCC[N@H+](C)C2CCOCC2)=C1	REAL300004401128	0	57	0.0	-70.50	433.43	8.16	-62.34
CCC(C(=O)[O-])C(=O)NCC1=CC=CC(OCC[N@@H+](C)C2CCOCC2)=C1	REAL300004401128	1	57	0.0	-71.53	435.31	7.95	-63.58
CC(C)C(C(=O)[O-])C(=O)NCC1=CC=CC(OCC[N@H+](C)C2CCOCC2)=C1	REAL300004401129	0	60	0.0	-66.12	449.50	8.73	-57.39
CC(C)C(C(=O)[O-])C(=O)NCC1=CC=CC(OCC[N@@H+](C)C2CCOCC2)=C1	REAL300004401129	1	60	0.0	-68.78	451.39	8.51	-60.27
C[N@H+](CCOC1=CC=CC(CNC(=O)[C@@H]2C[C@H]2C(=O)[O-])=C1)C1CCOCC1	REAL300004401130	0	55	0.0	-75.78	426.90	8.03	-67.75
C[N@@H+](CCOC1=CC=CC(CNC(=O)[C@@H]2C[C@H]2C(=O)[O-])=C1)C1CCOCC1	REAL300004401130	1	55	0.0	-74.20	424.98	8.24	-65.96
C[N@H+](CCOC1=CC=CC(CNC(=O)[C@H]2C[C@@H](C(=O)[O-])C2)=C1)C1CCOCC1	REAL300004401131	0	58	0.0	-84.04	442.27	8.49	-75.55
C[N@@H+](CCOC1=CC=CC(CNC(=O)[C@H]2C[C@@H](C(=O)[O-])C2)=C1)C1CCOCC1	REAL300004401131	1	58	0.0	-83.10	440.34	8.70	-74.40
CCCC(C(=O)[O-])C(=O)NCC1=CC=CC(OCC[N@H+](C)C2CCOCC2)=C1	REAL300004401132	0	60	0.0	-68.67	448.86	9.14	-59.53
CCCC(C(=O)[O-])C(=O)NCC1=CC=CC(OCC[N@@H+](C)C2CCOCC2)=C1	REAL300004401132	1	60	0.0	-72.01	456.81	8.72	-63.29
COC(C(=O)[O-])C(=O)NCC1=CC=CC(OCC[N@H+](C)C2CCOCC2)=C1	REAL300004401133	0	55	0.0	-72.36	424.68	7.43	-64.93
COC(C(=O)[O-])C(=O)NCC1=CC=CC(OCC[N@@H+](C)C2CCOCC2)=C1	REAL300004401133	1	55	0.0	-73.43	426.57	7.21	-66.22
C[N@H+](CCOC1=CC=CC(CNC(=O)[C@@]2(C)C[C@H]2C(=O)[O-])=C1)C1CCOCC1	REAL300004401134	0	58	0.0	-89.79	444.13	8.96	-80.83
C[N@@H+](CCOC1=CC=CC(CNC(=O)[C@@]2(C)C[C@H]2C(=O)[O-])=C1)C1CCOCC1	REAL300004401134	1	58	0.0	-87.48	442.79	8.95	-78.53
CC(C(=O)[O-])C(=O)NCC1=CC=CC(OCC[N@H+](C)C2CCOCC2)=C1	REAL300004401135	0	54	0.0	-80.98	409.74	8.41	-72.57
CC(C(=O)[O-])C(=O)NCC1=CC=CC(OCC[N@@H+](C)C2CCOCC2)=C1	REAL300004401135	1	54	0.0	-82.56	411.62	8.19	-74.37
CC1CC1(C(=O)[O-])C(=O)NCC1=CC=CC(OCC[N@H+](C)C2CCOCC2)=C1	REAL300004401136	0	58	0.0	-63.09	435.10	8.99	-54.10
CC1CC1(C(=O)[O-])C(=O)NCC1=CC=CC(OCC[N@@H+](C)C2CCOCC2)=C1	REAL300004401136	1	58	0.0	-65.28	437.01	8.77	-56.51
O=C([O-])C1CCC[N@@H+](CC(=O)NC2=CC=CC(CCC(O)C3=CC=CC=C3)=C2)C1	REAL300004401201	0	57	0.0	-51.73	442.84	10.22	-41.51
O=C([O-])C1CCC[N@H+](CC(=O)NC2=CC=CC(CCC(O)C3=CC=CC=C3)=C2)C1	REAL300004401201	1	57	0.0	-52.38	437.66	10.22	-42.16
COCC[NH+]1CCC(CNC(=O)C2=CC=C(C(=O)[O-])C=C2)CC1	REAL300004401244	0	47	0.0	-75.66	366.27	7.27	-68.39
COCC[NH+]1CCC(CNC(=O)C2=CC=CC(OCC(=O)[O-])=C2)CC1	REAL300004401245	0	51	0.0	-84.10	397.36	7.54	-76.56
COCC[NH+]1CCC(CNC(=O)C2=CC=CC(C(=O)[O-])=C2)CC1	REAL300004401246	0	47	0.0	-87.44	366.28	7.27	-80.17
COCC[NH+]1CCC(CNC(=O)C2=CC=C(C(=O)[O-])S2)CC1	REAL300004401247	0	44	0.0	-68.01	360.57	6.43	-61.58
COCC[NH+]1CCC(CNC(=O)C2=CC=CC(C(=O)[O-])=N2)CC1	REAL300004401248	0	46	0.0	-61.34	364.39	5.54	-55.80
COCC[NH+]1CCC(CNC(=O)C2=CC=CC=C2SC(C)C(=O)[O-])CC1	REAL300004401249	0	54	0.0	-86.17	418.85	9.00	-77.17
CCOC1=CC(C(=O)NCC2CC[NH+](CCOC)CC2)=CC=C1OCC(=O)[O-]	REAL300004401250	0	58	0.0	-80.91	448.35	8.21	-72.70
COCC[NH+]1CCC(CNC(=O)CCC2=CC=C(C(=O)[O-])C=C2)CC1	REAL300004401251	0	53	0.0	-79.41	412.34	8.76	-70.65
COCC[NH+]1CCC(CNC(=O)C2=CC=NC(C(=O)[O-])=C2)CC1	REAL300004401252	0	46	0.0	-89.23	362.36	5.50	-83.73
COCC[NH+]1CCC(CNC(=O)C=CC2=CC=C(C(=O)[O-])C=C2)CC1	REAL300004401253	0	51	0.0	-79.40	400.80	8.46	-70.94
COCC[NH+]1CCC(CNC(=O)C2=CC(C(=O)[O-])=CC([N+](=O)[O-])=C2)CC1	REAL300004401254	0	49	0.0	-60.74	394.47	7.93	-52.81
COCC[NH+]1CCC(CNC(=O)C2=CC(C(=O)[O-])=CC([N+](=O)[O-])=C2)CC1	REAL300004401255	0	49	0.0	-60.74	394.47	7.93	-52.81
COCC[NH+]1CCC(CNC(=O)C2=CC(C(=O)[O-])=NN2C2=CC=CC=C2)CC1	REAL300004401256	0	54	0.0	-75.58	424.19	8.28	-67.30
COCC[NH+]1CCC(CNC(=O)C2=CC=C(C(=O)[O-])O2)CC1	REAL300004401257	0	44	0.0	-62.70	352.74	5.66	-57.04
COCC[NH+]1CCC(CNC(=O)CCC2=CC=CC=C2C(=O)[O-])CC1	REAL300004401258	0	53	0.0	-73.50	403.41	8.49	-65.01
COCC[NH+]1CCC(CNC(=O)C2=CC(C)=C(OCC(=O)[O-])C(C)=C2)CC1	REAL300004401259	0	57	0.0	-78.05	441.37	9.08	-68.97
COCC[NH+]1CCC(CNC(=O)CC2=CC=CC(C(=O)[O-])=C2)CC1	REAL300004401260	0	50	0.0	-84.92	390.95	7.94	-76.98
COCC[NH+]1CCC(CNC(=O)C2CCCC(C(=O)[O-])C2)CC1	REAL300004401261	0	53	0.0	-86.21	385.85	7.34	-78.87
COCC[NH+]1CCC(CNC(=O)C2=CC=C(C(=O)[O-])N=C2)CC1	REAL300004401262	0	46	0.0	-74.96	362.16	5.49	-69.47
COCC[NH+]1CCC(CNC(=O)C2=CC=C(C(=O)[O-])C=N2)CC1	REAL300004401263	0	46	0.0	-65.53	363.68	5.52	-60.01
COCC[NH+]1CCC(CNC(=O)CC(C)(C)CC(=O)[O-])CC1	REAL300004401264	0	52	0.0	-75.08	375.43	6.70	-68.38
COCC[NH+]1CCC(CNC(=O)C2=CC=C(C(=O)[O-])C=C2F)CC1	REAL300004401265	0	47	0.0	-76.33	370.80	7.34	-68.99
COCC[NH+]1CCC(CNC(=O)C2=CN=C(C(=O)[O-])C=N2)CC1	REAL300004401266	0	45	0.0	-67.95	359.26	3.67	-64.28
COCC[NH+]1CCC(CNC(=O)[C@H]2CC[C@H](C(=O)[O-])CC2)CC1	REAL300004401267	0	53	0.0	-74.47	391.08	7.48	-66.99
COCC[NH+]1CCC(CNC(=O)C2CCC(C(=O)[O-])CC2)CC1	REAL300004401268	0	53	0.0	-81.08	384.54	7.33	-73.75
COCC[NH+]1CCC(CNC(=O)CC2=CC=C(C(=O)[O-])C=C2)CC1	REAL300004401269	0	50	0.0	-87.39	390.94	7.95	-79.44
COCC[NH+]1CCC(CNC(=O)CN2C=C(C(=O)[O-])N=N2)CC1	REAL300004401270	0	46	0.0	-89.19	368.10	3.93	-85.26
COCC[NH+]1CCC(CNC(=O)C2=CC=C(C(=O)[O-])C(C)=N2)CC1	REAL300004401271	0	49	0.0	-67.60	383.96	6.13	-61.47
COCC[NH+]1CCC(CNC(=O)C2=CC(Br)=CC(C(=O)[O-])=C2)CC1	REAL300004401272	0	47	0.0	-79.45	387.56	7.87	-71.58
COCC[NH+]1CCC(CNC(=O)C2=CC=C(C(=O)[O-])C=C2)CC1	REAL300004401273	0	47	0.0	-75.66	366.27	7.27	-68.39
COCC[NH+]1CCC(CNC(=O)[C@H]2CC[C@@H](C(=O)[O-])C2)CC1	REAL300004401274	0	50	0.0	-81.44	373.97	6.82	-74.62
COCC[NH+]1CCC(CNC(=O)C2=CC=CC(CC(=O)[O-])=C2)CC1	REAL300004401275	0	50	0.0	-80.96	388.46	8.03	-72.93
COCC[NH+]1CCC(CNC(=O)C2=CC=CC=C2C2=CC=CC=C2C(=O)[O-])CC1	REAL300004401276	0	57	0.0	-78.86	432.35	10.64	-68.22
COCC[NH+]1CCC(CNC(=O)C2=C(CC(=O)[O-])OC=C2)CC1	REAL300004401277	0	47	0.0	-80.33	368.75	6.16	-74.17
COCC[NH+]1CCC(CNC(=O)C2=C(CC(=O)[O-])OC=C2C)CC1	REAL300004401278	0	50	0.0	-59.74	395.60	6.79	-52.95
COCC[NH+]1CCC(CNC(=O)C2=CC(C(=O)[O-])=CC=N2)CC1	REAL300004401279	0	46	0.0	-74.90	363.87	5.55	-69.35
COCC[NH+]1CCC(CNC(=O)C23CC(C(=O)[O-])(C2)C3)CC1	REAL300004401280	0	48	0.0	-73.60	369.71	6.84	-66.76
COCC[NH+]1CCC(CNC(=O)CC2CCC(C(=O)[O-])CC2)CC1	REAL300004401281	0	56	0.0	-82.03	411.07	8.20	-73.83
COCC[NH+]1CCC(CNC(=O)C23CCC(C(=O)[O-])(CC2)C3)CC1	REAL300004401282	0	54	0.0	-84.59	400.21	7.65	-76.94
COCC[NH+]1CCC(CNC(=O)C23CCC(C(=O)[O-])(CC2)CC3)CC1	REAL300004401283	0	57	0.0	-77.18	409.83	8.17	-69.01
COCC[NH+]1CCC(CNC(=O)CC(C)(C)CC(=O)[O-])CC1	REAL300004401284	0	52	0.0	-75.08	375.43	6.70	-68.38
COCC[NH+]1CCC(CNC(=O)CC(C)CC(=O)[O-])CC1	REAL300004401285	0	49	0.0	-77.63	365.68	6.32	-71.31
COCC[NH+]1CCC(CNC(=O)C2=CC=NC3=C(C(=O)[O-])C=NN32)CC1	REAL300004401286	0	49	0.0	-75.28	388.14	6.57	-68.71
COCC[NH+]1CCC(CNC(=O)C2=C(CC(=O)[O-])C3=CC=CC=C3N2)CC1	REAL300004401287	0	54	0.0	-85.74	418.45	7.96	-77.78
COCC[NH+]1CCC(CNC(=O)C2=NOC(C(=O)[O-])=C2)CC1	REAL300004401288	0	43	0.0	-64.32	347.17	4.82	-59.50
COCC[NH+]1CCC(CNC(=O)C2(C(=O)[O-])CCCC2)CC1	REAL300004401289	0	50	0.0	-61.51	368.15	7.05	-54.46
COCC[NH+]1CCC(CNC(=O)CC2CCCC3=CC=C(C(=O)[O-])C=C32)CC1	REAL300004401290	0	60	0.0	-74.23	445.19	10.16	-64.07
COCC[NH+]1CCC(CNC(=O)C2=C(C)OC(C(=O)[O-])=C2)CC1	REAL300004401291	0	47	0.0	-67.47	369.41	6.40	-61.07
COCC[NH+]1CCC(CNC(=O)C2=CC(C)=C(C(=O)[O-])O2)CC1	REAL300004401292	0	47	0.0	-63.02	370.63	6.23	-56.79
COCC[NH+]1CCC(CNC(=O)CN2C=C(C(=O)[O-])C=N2)CC1	REAL300004401293	0	47	0.0	-85.29	373.02	5.42	-79.87
COCC[NH+]1CCC(CNC(=O)C2=CC=C(C=CC(=O)[O-])O2)CC1	REAL300004401294	0	48	0.0	-65.71	385.83	6.85	-58.86
COCC[NH+]1CCC(CNC(=O)C2(C(=O)[O-])CC3(CCC3)C2)CC1	REAL300004401295	0	54	0.0	-58.85	401.95	7.98	-50.87
COCC[NH+]1CCC(CNC(=O)C2=CC=C(OCC(=O)[O-])C=C2)CC1	REAL300004401296	0	51	0.0	-75.67	397.28	7.54	-68.13
COCC[NH+]1CCC(CNC(=O)C2CC(C(=O)[O-])=NN2C2=CC=CC=C2)CC1	REAL300004401297	0	56	0.0	-85.31	434.55	7.84	-77.47
COCC[NH+]1CCC(CNC(=O)CCSCC(=O)[O-])CC1	REAL300004401298	0	47	0.0	-73.08	376.11	6.46	-66.62
COCC[NH+]1CCC(CNC(=O)C2=CC=C(C(=O)[O-])C=N2)CC1	REAL300004401299	0	46	0.0	-65.53	363.68	5.52	-60.01
COCC[NH+]1CCC(CNC(=O)C2=CC(C(=O)[O-])=NN2C)CC1	REAL300004401300	0	47	0.0	-72.13	368.82	4.94	-67.19
COCC[NH+]1CCC(CNC(=O)[C@H]2C[C@@H](C)[C@H](C(=O)[O-])O2)CC1	REAL300004401301	0	51	0.0	-82.90	388.61	6.78	-76.12
COCC[NH+]1CCC(CNC(=O)C(C)(C)CCC(=O)[O-])CC1	REAL300004401302	0	52	0.0	-81.39	384.27	6.82	-74.57
COCC[NH+]1CCC(CNC(=O)C2=CC=C(CC(=O)[O-])C=C2)CC1	REAL300004401303	0	50	0.0	-73.42	388.46	8.04	-65.38
COCC[NH+]1CCC(CNC(=O)C2=CC=C(C=CC(=O)[O-])C=C2)CC1	REAL300004401304	0	51	0.0	-76.98	398.35	8.56	-68.42
COCC[NH+]1CCC(CNC(=O)C=CC2=CC(C(=O)[O-])=CO2)CC1	REAL300004401305	0	48	0.0	-76.29	385.35	6.70	-69.59
COCC[NH+]1CCC(CNC(=O)C2=CC=CC=C2CCC(=O)[O-])CC1	REAL300004401306	0	53	0.0	-84.79	401.29	8.79	-76.00
COCC[NH+]1CCC(CNC(=O)COCC2=C(C(=O)[O-])N=CO2)CC1	REAL300004401307	0	50	0.0	-86.75	399.06	3.02	-83.73
COCC[NH+]1CCC(CNC(=O)C=CC2=CC=C(C(=O)[O-])O2)CC1	REAL300004401308	0	48	0.0	-70.96	386.88	7.08	-63.88
COCC[NH+]1CCC(CNC(=O)[C@H]2CC[C@@H](C(=O)[O-])C2)CC1	REAL300004401309	0	50	0.0	-81.44	373.97	6.82	-74.62
COCC[NH+]1CCC(CNC(=O)C2=CC=C(C)C(C(=O)[O-])=C2)CC1	REAL300004401310	0	50	0.0	-86.62	382.03	7.79	-78.83
COCC[NH+]1CCC(CNC(=O)C2=CN=CC(C(=O)[O-])=C2)CC1	REAL300004401311	0	46	0.0	-78.58	361.44	5.47	-73.11
COCC[NH+]1CCC(CNC(=O)C2=CC(C(=O)[O-])=CN=C2C)CC1	REAL300004401312	0	49	0.0	-61.30	377.73	6.11	-55.19
COCC[NH+]1CCC(CNC(=O)CN2C=CC(C(=O)[O-])=N2)CC1	REAL300004401313	0	47	0.0	-96.32	372.36	5.44	-90.88
COCC[NH+]1CCC(CNC(=O)CCCN2C=CC(C(=O)[O-])=N2)CC1	REAL300004401314	0	53	0.0	-95.90	415.96	6.81	-89.09
COCC[NH+]1CCC(CNC(=O)[C@H]2CC[C@@H](CCC(=O)[O-])O2)CC1	REAL300004401315	0	54	0.0	-85.14	409.85	7.19	-77.95
COCC[NH+]1CCC(CNC(=O)CC[C@@H]2C[C@H](C(=O)[O-])CO2)CC1	REAL300004401316	0	54	0.0	-76.84	408.90	6.01	-70.83
COCC[NH+]1CCC(CNC(=O)C2=C(C)C=C(C(=O)[O-])O2)CC1	REAL300004401317	0	47	0.0	-62.91	370.51	6.34	-56.57
COCC[NH+]1CCC(CNC(=O)[C@@H]2C3C=CC(CC3)[C@@H]2C(=O)[O-])CC1	REAL300004401318	0	55	0.0	-67.31	397.89	8.28	-59.03
COCC[NH+]1CCC(CNC(=O)C(C(=O)[O-])C(C)C)CC1	REAL300004401319	0	49	0.0	-60.08	367.15	6.27	-53.81
COCC[NH+]1CCC(CNC(=O)[C@H]2CCCC[C@H]2C(=O)[O-])CC1	REAL300004401320	0	53	0.0	-80.29	379.63	8.03	-72.26
COCC[NH+]1CCC(CNC(=O)CN2CCCC(C(=O)[O-])C2)CC1	REAL300004401321	1	55	0.0	-73.59	405.46	5.32	-68.27
COCC[NH+]1CCC(CNC(=O)C2(C(=O)[O-])CC2C2=CC=CC=C2)CC1	REAL300004401322	0	54	0.0	-54.97	405.69	9.16	-45.81
COCC[NH+]1CCC(CNC(=O)C2=C(CC(=O)[O-])C3=CC=CC=C3N2)CC1	REAL300004401323	0	54	0.0	-85.74	418.45	7.96	-77.78
COCC[NH+]1CCC(CNC(=O)CN2C=C(C(=O)[O-])C3=CC=CC=C32)CC1	REAL300004401324	0	54	0.0	-95.58	424.29	9.39	-86.19
COCC[NH+]1CCC(CNC(=O)C2CC3(CC3C(=O)[O-])C2)CC1	REAL300004401325	0	51	0.0	-77.44	390.06	7.68	-69.76
COCC[NH+]1CCC(CNC(=O)[C@H]2C[C@]2(C(=O)[O-])C(C)C)CC1	REAL300004401326	0	53	0.0	-79.52	400.75	7.54	-71.98
COCC[NH+]1CCC(CNC(=O)C2=CC(C(=O)[O-])=CC=C2C)CC1	REAL300004401327	0	50	0.0	-62.65	382.22	7.95	-54.70
COCC[NH+]1CCC(CNC(=O)C2CC(C)(C(=O)[O-])C2)CC1	REAL300004401328	0	50	0.0	-67.49	375.47	6.68	-60.81
COCC[NH+]1CCC(CNC(=O)C2=C(C(=O)[O-])SC=C2)CC1	REAL300004401329	0	44	0.0	-82.57	355.30	7.12	-75.45
COCC[NH+]1CCC(CNC(=O)C2=CC(C(=O)[O-])=NN2)CC1	REAL300004401330	0	44	0.0	-80.23	350.14	3.67	-76.56
COCC[NH+]1CCC(CNC(=O)C2=CN=CC(C(=O)[O-])=C2C)CC1	REAL300004401331	0	49	0.0	-75.89	371.92	6.04	-69.85
CCCC(C(=O)[O-])C(=O)NCC1CC[NH+](CCOC)CC1	REAL300004401332	0	49	0.0	-58.69	367.38	6.56	-52.13
COCC[NH+]1CCC(CNC(=O)C2=CC=C(C(=O)[O-])C=C2C)CC1	REAL300004401333	0	50	0.0	-75.57	382.30	7.94	-67.63
COCC[NH+]1CCC(CNC(=O)C2=CC=C(C(=O)[O-])C=C2Cl)CC1	REAL300004401334	0	47	0.0	-74.66	378.75	7.77	-66.89
COCC[NH+]1CCC(CNC(=O)C2CC3(CC(C(=O)[O-])C3)C2)CC1	REAL300004401335	0	54	0.0	-78.14	407.25	8.12	-70.02
COCC[NH+]1CCC(CNC(=O)C2=CC(OC)=CC(C(=O)[O-])=N2)CC1	REAL300004401336	0	50	0.0	-59.86	394.12	4.86	-55.00
COCC[NH+]1CCC(CNC(=O)C2=CC=C(C(=O)[O-])N2C)CC1	REAL300004401337	0	48	0.0	-76.45	368.91	6.47	-69.98
COCC[NH+]1CCC(CNC(=O)C2(C(=O)[O-])CC=CC2)CC1	REAL300004401338	0	48	0.0	-59.86	362.72	6.81	-53.05
COCC[NH+]1CCC(CNC(=O)C2=CC=C(CCC(=O)[O-])C=C2)CC1	REAL300004401339	0	53	0.0	-75.20	409.86	8.85	-66.35
COCC[NH+]1CCC(CNC(=O)C2=C(C(=O)[O-])C(C)=NN2)CC1	REAL300004401340	0	47	0.0	-80.68	361.81	5.08	-75.60
COCC[NH+]1CCC(CNC(=O)CC2(CC(=O)[O-])CC2)CC1	REAL300004401341	0	50	0.0	-68.66	378.57	7.01	-61.65
COCC[NH+]1CCC(CNC(=O)C2CC3(C2)C(C(=O)[O-])C3(F)F)CC1	REAL300004401342	0	51	0.0	-74.71	400.38	7.76	-66.95
COCC[NH+]1CCC(CNC(=O)C2=CSC(C(=O)[O-])=N2)CC1	REAL300004401343	0	43	0.0	-59.57	355.94	4.40	-55.17
COCC[NH+]1CCC(CNC(=O)C2=C(C)SC(C(=O)[O-])=C2)CC1	REAL300004401344	0	47	0.0	-64.09	375.53	7.10	-56.99
COCC[NH+]1CCC(CNC(=O)C2=CC3=C(SC(C(=O)[O-])=C3)S2)CC1	REAL300004401345	0	47	0.0	-76.74	396.08	7.84	-68.90
COCC[NH+]1CCC(CNC(=O)C2=CC(OC)=CC(C(=O)[O-])=C2Cl)CC1	REAL300004401346	0	51	0.0	-79.86	403.98	6.96	-72.90
COCC[NH+]1CCC(CNC(=O)C2=C(F)C=CC(C(=O)[O-])=C2C)CC1	REAL300004401347	0	50	0.0	-68.84	394.21	7.68	-61.16
COCC[NH+]1CCC(CNC(=O)C2=CC3=C(C(=O)[O-])C=CC=C3S2)CC1	REAL300004401348	0	50	0.0	-86.45	401.44	8.54	-77.91
COCC[NH+]1CCC(CNC(=O)CCC2=CC=CN=C2C(=O)[O-])CC1	REAL300004401349	0	52	0.0	-77.78	400.05	6.74	-71.04
COCC[NH+]1CCC(CNC(=O)C23CC(C(=O)[O-])(C2)CO3)CC1	REAL300004401350	0	49	0.0	-69.70	376.57	4.83	-64.87
COCC[NH+]1CCC(CNC(=O)/C=C/C2=CC=C(C(=O)[O-])C=C2)CC1	REAL300004401351	0	51	0.0	-79.40	400.82	8.46	-70.94
COCC[NH+]1CCC(CNC(=O)C2(C(=O)[O-])CC3(CCC3)C2)CC1	REAL300004401352	0	54	0.0	-58.85	401.95	7.98	-50.87
COCC[NH+]1CCC(CNC(=O)C2=C(C(=O)[O-])C=NN2C)CC1	REAL300004401353	0	47	0.0	-75.21	372.57	4.71	-70.50
COCC[NH+]1CCC(CNC(=O)C2=CC3=C(N2)C(C(=O)[O-])=CS3)CC1	REAL300004401354	0	48	0.0	-64.89	391.44	6.28	-58.61
COCC[NH+]1CCC(CNC(=O)C2=CC3=C(C=C(C(=O)[O-])S3)N2)CC1	REAL300004401355	0	48	0.0	-76.26	391.64	6.41	-69.85
COCC[NH+]1CCC(CNC(=O)C2=CC3=C(N2)C(C(=O)[O-])=CO3)CC1	REAL300004401356	0	48	0.0	-66.66	382.80	5.40	-61.26
COCC[NH+]1CCC(CNC(=O)C2=CC=CC(C(=O)[O-])=C2C)CC1	REAL300004401357	0	50	0.0	-83.73	376.45	7.82	-75.91
COCC[NH+]1CCC(CNC(=O)C=CC2=CC=C(C(=O)[O-])N=C2)CC1	REAL300004401358	0	50	0.0	-80.50	396.57	6.68	-73.82
C=C1CCC1(C(=O)[O-])C(=O)NCC1CC[NH+](CCOC)CC1	REAL300004401359	0	48	0.0	-60.22	366.45	6.74	-53.48
COCC[NH+]1CCC(CNC(=O)C2=CC(C(=O)[O-])=CS2)CC1	REAL300004401360	0	44	0.0	-81.50	359.50	6.27	-75.23
COCC[NH+]1CCC(CNC(=O)[C@@H]2[C@H]3CC[C@H](O3)[C@@H]2C(=O)[O-])CC1	REAL300004401361	0	52	0.0	-71.92	387.45	5.31	-66.61
COCC[NH+]1CCC(CNC(=O)C2=CC=CC3=C(C(=O)[O-])C=CC=C23)CC1	REAL300004401362	0	53	0.0	-82.42	402.28	9.33	-73.09
COCC[NH+]1CCC(CNC(=O)[C@@]2(C(C)C)C[C@H]2C(=O)[O-])CC1	REAL300004401363	0	53	0.0	-60.26	392.79	7.65	-52.61
COCC[NH+]1CCC(CNC(=O)CC2=CC=C(C(=O)[O-])C=C2C)CC1	REAL300004401364	0	53	0.0	-88.77	407.68	8.42	-80.35
COCC[NH+]1CCC(CNC(=O)CC2=CC(C(=O)[O-])=CS2)CC1	REAL300004401365	0	47	0.0	-84.89	382.49	7.09	-77.80
COCC[NH+]1CCC(CNC(=O)CC2=CC=C(C(=O)[O-])C(F)=C2)CC1	REAL300004401366	0	50	0.0	-90.34	395.49	7.97	-82.37
COCC[NH+]1CCC(CNC(=O)[C@H]2[C@@H](C(=O)[O-])C2(C)C)CC1	REAL300004401367	0	50	0.0	-72.16	372.94	6.81	-65.35
COCC[NH+]1CCC(CNC(=O)C2=C3CCCCC3=C(C(=O)[O-])S2)CC1	REAL300004401368	0	54	0.0	-68.34	415.28	8.80	-59.54
COCC[NH+]1CCC(CNC(=O)C23CCC(C(=O)[O-])(CC2)CC3)CC1	REAL300004401369	0	57	0.0	-77.18	409.83	8.17	-69.01
O=C([O-])C1CCC[N@@H+](CC(=O)N(CC2=CC=CO2)CC2=CC=C(O)C=C2)C1	REAL300004401437	0	51	0.0	-46.55	398.07	8.30	-38.25
O=C([O-])C1CCC[N@H+](CC(=O)N(CC2=CC=CO2)CC2=CC=C(O)C=C2)C1	REAL300004401437	1	51	0.0	-47.87	399.57	8.73	-39.14
O=C([O-])C1CCC[N@H+](CC(=O)NC2=CC=C(N3CCOCC3)C(F)=C2)C1	REAL300004401553	0	50	0.0	-51.84	378.83	6.44	-45.40
O=C([O-])C1CCC[N@@H+](CC(=O)NC2=CC=C(N3CCOCC3)C(F)=C2)C1	REAL300004401553	1	50	0.0	-53.12	384.04	6.42	-46.70
COC1=CC=CC(CNC(=O)C[N@@H+]2CCCC(C(=O)[O-])C2)=C1O	REAL300004401694	0	45	0.0	-51.70	349.68	4.56	-47.14
COC1=CC=CC(CNC(=O)C[N@H+]2CCCC(C(=O)[O-])C2)=C1O	REAL300004401694	1	45	0.0	-49.38	355.88	4.58	-44.80
CN(CC1=NC=CN1CC(F)(F)F)C(=O)C[N@@H+]1CCCC(C(=O)[O-])C1	REAL300004401816	0	46	0.0	-55.79	362.23	8.89	-46.90
CN(CC1=NC=CN1CC(F)(F)F)C(=O)C[N@H+]1CCCC(C(=O)[O-])C1	REAL300004401816	1	46	0.0	-51.76	368.32	9.12	-42.64
O=C([O-])C1CCC[N@@H+](CC(=O)NC2=CC=C(CCC(O)C3=CC=CC=C3)C=C2)C1	REAL300004402021	0	57	0.0	-51.96	437.45	10.24	-41.72
O=C([O-])C1CCC[N@H+](CC(=O)NC2=CC=C(CCC(O)C3=CC=CC=C3)C=C2)C1	REAL300004402021	1	57	0.0	-52.51	443.79	10.21	-42.30
CC1=CN=C(N2CCN(C(=O)C[N@@H+]3CCCC(C(=O)[O-])C3)CC2)S1	REAL300004402131	0	48	0.0	-49.81	373.95	7.58	-42.23
CC1=CN=C(N2CCN(C(=O)C[N@H+]3CCCC(C(=O)[O-])C3)CC2)S1	REAL300004402131	1	48	0.0	-46.97	366.47	7.14	-39.83
CC(C)(CO)C(NC(=O)C[N@@H+]1CCCC(C(=O)[O-])C1)C1=CC=CC=C1	REAL300004402249	0	53	0.0	-45.85	377.62	7.15	-38.70
CC(C)(CO)C(NC(=O)C[N@H+]1CCCC(C(=O)[O-])C1)C1=CC=CC=C1	REAL300004402249	1	53	0.0	-45.86	377.68	7.20	-38.66
CON(C)CC(O)CN1C=C(NC(=O)C[N@@H+]2CCCC(C(=O)[O-])C2)C=N1	REAL300004402414	1	53	0.0	-54.05	407.37	2.30	-51.75
CON(C)CC(O)CN1C=C(NC(=O)C[N@H+]2CCCC(C(=O)[O-])C2)C=N1	REAL300004402414	1	53	0.0	-58.08	410.72	2.89	-55.19
CC(C)C1C[N@H+](C)CCN1C(=O)C1=CC=CC(OCC(=O)[O-])=C1	REAL300004402512	0	47	0.0	-85.41	337.40	7.96	-77.45
CC(C)C1C[N@@H+](C)CCN1C(=O)C1=CC=CC(OCC(=O)[O-])=C1	REAL300004402512	1	47	0.0	-87.42	344.20	8.41	-79.01
CCOC1=CC(C(=O)N2CC[N@H+](C)CC2C(C)C)=CC=C1OCC(=O)[O-]	REAL300004402513	0	54	0.0	-82.77	395.66	9.12	-73.65
CCOC1=CC(C(=O)N2CC[N@@H+](C)CC2C(C)C)=CC=C1OCC(=O)[O-]	REAL300004402513	1	54	0.0	-82.57	397.30	9.16	-73.41
CC(C)C1C[N@H+](C)CCN1C(=O)CCC1=CC=C(C(=O)[O-])C=C1	REAL300004402514	0	49	0.0	-81.12	362.57	10.14	-70.98
CC(C)C1C[N@@H+](C)CCN1C(=O)CCC1=CC=C(C(=O)[O-])C=C1	REAL300004402514	1	49	0.0	-80.98	362.87	10.17	-70.81
CC(C)C1C[N@H+](C)CCN1C(=O)C=CC1=CC=C(C(=O)[O-])C=C1	REAL300004402515	0	47	0.0	-82.32	349.53	9.85	-72.47
CC(C)C1C[N@@H+](C)CCN1C(=O)C=CC1=CC=C(C(=O)[O-])C=C1	REAL300004402515	1	47	0.0	-82.24	349.14	9.71	-72.53
CC(C)C1C[N@H+](C)CCN1C(=O)CNS(=O)(=O)C1=CC=C(C(=O)[O-])C=C1	REAL300004402516	0	51	0.0	-78.90	388.30	4.54	-74.36
CC(C)C1C[N@@H+](C)CCN1C(=O)CNS(=O)(=O)C1=CC=C(C(=O)[O-])C=C1	REAL300004402516	1	51	0.0	-80.92	388.03	4.51	-76.41
CC(C)C1C[N@H+](C)CCN1C(=O)C1=CC(C(=O)[O-])=CC([N+](=O)[O-])=C1	REAL300004402517	1	45	0.0	-63.75	334.51	8.34	-55.41
CC(C)C1C[N@@H+](C)CCN1C(=O)C1=CC(C(=O)[O-])=CC([N+](=O)[O-])=C1	REAL300004402517	1	45	0.0	-63.52	336.29	8.39	-55.13
CC(C)C1C[N@H+](C)CCN1C(=O)C1=CC(C(=O)[O-])=CC([N+](=O)[O-])=C1	REAL300004402518	1	45	0.0	-63.75	334.51	8.34	-55.41
CC(C)C1C[N@@H+](C)CCN1C(=O)C1=CC(C(=O)[O-])=CC([N+](=O)[O-])=C1	REAL300004402518	1	45	0.0	-63.52	336.29	8.39	-55.13
CC1=C(C(=O)[O-])C=NN1C1=CC=C(C(=O)N2CC[N@@H+](C)CC2C(C)C)C=C1	REAL300004402519	0	53	0.0	-84.42	390.09	9.76	-74.66
CC1=C(C(=O)[O-])C=NN1C1=CC=C(C(=O)N2CC[N@H+](C)CC2C(C)C)C=C1	REAL300004402519	1	53	0.0	-83.68	388.53	9.69	-73.99
CC(C)C1C[N@H+](C)CCN1C(=O)CCC1=CC=CC=C1C(=O)[O-]	REAL300004402520	0	49	0.0	-69.62	346.66	9.45	-60.17
CC(C)C1C[N@@H+](C)CCN1C(=O)CCC1=CC=CC=C1C(=O)[O-]	REAL300004402520	1	49	0.0	-73.56	346.39	9.46	-64.10
CC1=CC(C(=O)N2CC[N@@H+](C)CC2C(C)C)=CC(C)=C1OCC(=O)[O-]	REAL300004402521	0	53	0.0	-80.81	388.37	10.08	-70.73
CC1=CC(C(=O)N2CC[N@H+](C)CC2C(C)C)=CC(C)=C1OCC(=O)[O-]	REAL300004402521	1	53	0.0	-81.57	388.23	9.94	-71.63
CC(C)C1C[N@H+](C)CCN1C(=O)CC1=CC=CC(C(=O)[O-])=C1	REAL300004402522	0	46	0.0	-87.27	334.25	8.86	-78.41
CC(C)C1C[N@@H+](C)CCN1C(=O)CC1=CC=CC(C(=O)[O-])=C1	REAL300004402522	1	46	0.0	-90.27	333.96	8.85	-81.42
CC(C)C1C[N@H+](C)CCN1C(=O)C1=CC=C(C(=O)[O-])C=C1F	REAL300004402523	1	43	0.0	-78.56	313.02	7.85	-70.71
CC(C)C1C[N@@H+](C)CCN1C(=O)C1=CC=C(C(=O)[O-])C=C1F	REAL300004402523	1	43	0.0	-78.27	320.00	8.36	-69.91
CC(C)C1C[N@H+](C)CCN1C(=O)CC1=CC=C(C(=O)[O-])C=C1	REAL300004402524	0	46	0.0	-92.05	334.24	8.87	-83.18
CC(C)C1C[N@@H+](C)CCN1C(=O)CC1=CC=C(C(=O)[O-])C=C1	REAL300004402524	1	46	0.0	-92.54	333.96	8.86	-83.68
CC1=NC(C(=O)N2CC[N@@H+](C)CC2C(C)C)=CC=C1C(=O)[O-]	REAL300004402525	1	45	0.0	-66.48	327.68	7.82	-58.66
CC1=NC(C(=O)N2CC[N@H+](C)CC2C(C)C)=CC=C1C(=O)[O-]	REAL300004402525	1	45	0.0	-67.20	327.55	8.01	-59.19
CC(C)C1C[N@H+](C)CCN1C(=O)C1=CC(Br)=CC(C(=O)[O-])=C1	REAL300004402526	0	43	0.0	-81.41	327.61	8.25	-73.16
CC(C)C1C[N@@H+](C)CCN1C(=O)C1=CC(Br)=CC(C(=O)[O-])=C1	REAL300004402526	1	43	0.0	-82.97	326.65	8.39	-74.58
CC(C)C1C[N@H+](C)CCN1C(=O)C1=CC=CC(CC(=O)[O-])=C1	REAL300004402527	0	46	0.0	-84.61	328.49	8.45	-76.16
CC(C)C1C[N@@H+](C)CCN1C(=O)C1=CC=CC(CC(=O)[O-])=C1	REAL300004402527	1	46	0.0	-84.14	335.74	8.93	-75.21
CC1=COC(CC(=O)[O-])=C1C(=O)N1CC[N@@H+](C)CC1C(C)C	REAL300004402528	1	46	0.0	-60.17	336.19	7.60	-52.57
CC1=COC(CC(=O)[O-])=C1C(=O)N1CC[N@H+](C)CC1C(C)C	REAL300004402528	1	46	0.0	-82.27	337.69	7.62	-74.65
CC(C)C1C[N@H+](C)CCN1C(=O)CC1CCC(C(=O)[O-])CC1	REAL300004402529	0	52	0.0	-85.43	354.40	9.21	-76.22
CC(C)C1C[N@@H+](C)CCN1C(=O)CC1CCC(C(=O)[O-])CC1	REAL300004402529	1	52	0.0	-84.79	361.60	9.63	-75.16
CC(C)C1C[N@H+](C)CCN1C(=O)C1=CC=NC2=C(C(=O)[O-])C=NN21	REAL300004402530	1	45	0.0	-79.16	328.91	7.40	-71.76
CC(C)C1C[N@@H+](C)CCN1C(=O)C1=CC=NC2=C(C(=O)[O-])C=NN21	REAL300004402530	1	45	0.0	-78.19	329.20	7.29	-70.90
CC(C)C1C[N@H+](C)CCN1C(=O)C1=C(CC(=O)[O-])C2=CC=CC=C2N1	REAL300004402531	0	50	0.0	-92.20	359.09	9.05	-83.15
CC(C)C1C[N@@H+](C)CCN1C(=O)C1=C(CC(=O)[O-])C2=CC=CC=C2N1	REAL300004402531	1	50	0.0	-91.71	359.73	9.11	-82.60
CC(C)C1C[N@H+](C)CCN1C(=O)CC1CCCC2=CC=C(C(=O)[O-])C=C21	REAL300004402532	0	56	0.0	-74.01	394.53	11.57	-62.44
CC(C)C1C[N@@H+](C)CCN1C(=O)CC1CCCC2=CC=C(C(=O)[O-])C=C21	REAL300004402532	1	56	0.0	-71.63	395.18	11.52	-60.11
CC(C)C1C[N@H+](C)CCN1C(=O)C1=CC=C(C=CC(=O)[O-])O1	REAL300004402533	1	44	0.0	-65.64	332.86	8.14	-57.50
CC(C)C1C[N@@H+](C)CCN1C(=O)C1=CC=C(C=CC(=O)[O-])O1	REAL300004402533	1	44	0.0	-65.22	332.17	8.08	-57.14
CC(C)C1C[N@H+](C)CCN1C(=O)C1=CC=C(OCC(=O)[O-])C=C1	REAL300004402534	0	47	0.0	-77.30	345.76	8.48	-68.82
CC(C)C1C[N@@H+](C)CCN1C(=O)C1=CC=C(OCC(=O)[O-])C=C1	REAL300004402534	1	47	0.0	-77.30	344.56	8.45	-68.85
CC(C)C1C[N@H+](C)CCN1C(=O)C1=CC=C(CC(=O)[O-])C=C1	REAL300004402535	0	46	0.0	-70.82	336.92	8.97	-61.85
CC(C)C1C[N@@H+](C)CCN1C(=O)C1=CC=C(CC(=O)[O-])C=C1	REAL300004402535	1	46	0.0	-76.81	337.06	9.09	-67.72
CC(C)C1C[N@H+](C)CCN1C(=O)C1=CC=C(C=CC(=O)[O-])C=C1	REAL300004402536	0	47	0.0	-79.00	346.86	9.49	-69.51
CC(C)C1C[N@@H+](C)CCN1C(=O)C1=CC=C(C=CC(=O)[O-])C=C1	REAL300004402536	1	47	0.0	-79.17	345.66	9.45	-69.72
CC(C)C1C[N@H+](C)CCN1C(=O)C=CC1=CC(C(=O)[O-])=CO1	REAL300004402537	0	44	0.0	-79.51	326.45	7.47	-72.04
CC(C)C1C[N@@H+](C)CCN1C(=O)C=CC1=CC(C(=O)[O-])=CO1	REAL300004402537	1	44	0.0	-79.61	327.25	7.58	-72.03
CC(C)C1C[N@H+](C)CCN1C(=O)COCC1=C(C(=O)[O-])N=CO1	REAL300004402538	0	46	0.0	-87.27	349.27	4.21	-83.06
CC(C)C1C[N@@H+](C)CCN1C(=O)COCC1=C(C(=O)[O-])N=CO1	REAL300004402538	1	46	0.0	-88.76	349.59	4.21	-84.55
CC(C)C1C[N@H+](C)CCN1C(=O)C=CC1=CC=C(C(=O)[O-])O1	REAL300004402539	0	44	0.0	-71.12	336.05	8.43	-62.69
CC(C)C1C[N@@H+](C)CCN1C(=O)C=CC1=CC=C(C(=O)[O-])O1	REAL300004402539	1	44	0.0	-71.05	335.81	8.43	-62.62
CC1=CC=C(C(=O)N2CC[N@@H+](C)CC2C(C)C)C=C1C(=O)[O-]	REAL300004402540	0	46	0.0	-90.21	330.49	8.64	-81.57
CC1=CC=C(C(=O)N2CC[N@H+](C)CC2C(C)C)C=C1C(=O)[O-]	REAL300004402540	1	46	0.0	-86.44	331.30	8.75	-77.69
CC1=NC=C(C(=O)[O-])C=C1C(=O)N1CC[N@@H+](C)CC1C(C)C	REAL300004402541	0	45	0.0	-66.64	319.36	6.45	-60.19
CC1=NC=C(C(=O)[O-])C=C1C(=O)N1CC[N@H+](C)CC1C(C)C	REAL300004402541	1	45	0.0	-65.58	321.07	6.62	-58.96
CC(C)C1C[N@H+](C)CCN1C(=O)CCCN1C=CC(C(=O)[O-])=N1	REAL300004402542	0	49	0.0	-99.74	366.19	8.19	-91.55
CC(C)C1C[N@@H+](C)CCN1C(=O)CCCN1C=CC(C(=O)[O-])=N1	REAL300004402542	1	49	0.0	-98.04	366.50	8.22	-89.82
CC(C)C1C[N@H+](C)CCN1C(=O)[C@H]1CC[C@@H](CCC(=O)[O-])O1	REAL300004402543	0	50	0.0	-88.81	356.55	8.24	-80.57
CC(C)C1C[N@@H+](C)CCN1C(=O)[C@H]1CC[C@@H](CCC(=O)[O-])O1	REAL300004402543	1	50	0.0	-88.78	357.00	8.29	-80.49
CC(C)C1C[N@H+](C)CCN1C(=O)CC[C@@H]1C[C@H](C(=O)[O-])CO1	REAL300004402544	0	50	0.0	-76.91	351.42	6.98	-69.93
CC(C)C1C[N@@H+](C)CCN1C(=O)CC[C@@H]1C[C@H](C(=O)[O-])CO1	REAL300004402544	1	50	0.0	-76.69	358.86	7.45	-69.24
CC(C)C1C[N@H+](C)CCN1C(=O)[C@@H]1C2C=CC(CC2)[C@@H]1C(=O)[O-]	REAL300004402545	0	51	0.0	-62.45	343.68	9.74	-52.71
CC(C)C1C[N@@H+](C)CCN1C(=O)[C@@H]1C2C=CC(CC2)[C@@H]1C(=O)[O-]	REAL300004402545	1	51	0.0	-56.59	328.57	9.36	-47.23
CC(C)C1CN(C)CCN1C(=O)C[N@@H+]1CCCC(C(=O)[O-])C1	REAL300004402546	0	51	0.0	-45.77	349.36	6.43	-39.34
CC(C)C1CN(C)CCN1C(=O)C[N@H+]1CCCC(C(=O)[O-])C1	REAL300004402546	1	51	0.0	-43.16	347.87	6.08	-37.08
CC(C)C1C[N@H+](C)CCN1C(=O)C1=C(CC(=O)[O-])C2=CC=CC=C2N1	REAL300004402547	0	50	0.0	-92.20	359.09	9.05	-83.15
CC(C)C1C[N@@H+](C)CCN1C(=O)C1=C(CC(=O)[O-])C2=CC=CC=C2N1	REAL300004402547	1	50	0.0	-91.71	359.73	9.11	-82.60
CC(C)C1C[N@H+](C)CCN1C(=O)CN1C=C(C(=O)[O-])C2=CC=CC=C21	REAL300004402548	0	50	0.0	-99.75	367.56	10.26	-89.49
CC(C)C1C[N@@H+](C)CCN1C(=O)CN1C=C(C(=O)[O-])C2=CC=CC=C21	REAL300004402548	1	50	0.0	-99.24	374.86	10.77	-88.47
CC1=CC=C(C(=O)[O-])C=C1C(=O)N1CC[N@@H+](C)CC1C(C)C	REAL300004402549	0	46	0.0	-67.68	325.36	8.38	-59.30
CC1=CC=C(C(=O)[O-])C=C1C(=O)N1CC[N@H+](C)CC1C(C)C	REAL300004402549	1	46	0.0	-67.62	325.53	8.40	-59.22
CC1=C(C(=O)[O-])C=NC=C1C(=O)N1CC[N@@H+](C)CC1C(C)C	REAL300004402550	0	45	0.0	-75.29	313.69	6.22	-69.07
CC1=C(C(=O)[O-])C=NC=C1C(=O)N1CC[N@H+](C)CC1C(C)C	REAL300004402550	1	45	0.0	-78.18	318.38	6.51	-71.67
CC1=CC(C(=O)[O-])=CC=C1C(=O)N1CC[N@@H+](C)CC1C(C)C	REAL300004402551	0	46	0.0	-77.06	323.76	8.19	-68.87
CC1=CC(C(=O)[O-])=CC=C1C(=O)N1CC[N@H+](C)CC1C(C)C	REAL300004402551	1	46	0.0	-76.78	332.33	8.89	-67.89
CC(C)C1C[N@H+](C)CCN1C(=O)C1=CC=C(C(=O)[O-])C=C1Cl	REAL300004402552	0	43	0.0	-76.71	321.37	8.27	-68.44
CC(C)C1C[N@@H+](C)CCN1C(=O)C1=CC=C(C(=O)[O-])C=C1Cl	REAL300004402552	1	43	0.0	-76.35	328.35	8.79	-67.56
CC(C)C1C[N@H+](C)CCN1C(=O)C1CC2(CC(C(=O)[O-])C2)C1	REAL300004402553	0	50	0.0	-79.23	349.83	9.02	-70.21
CC(C)C1C[N@@H+](C)CCN1C(=O)C1CC2(CC(C(=O)[O-])C2)C1	REAL300004402553	1	50	0.0	-78.70	357.05	9.51	-69.19
COC1=CC(C(=O)[O-])=NC(C(=O)N2CC[N@H+](C)CC2C(C)C)=C1	REAL300004402554	1	46	0.0	-55.48	334.13	6.31	-49.17
COC1=CC(C(=O)[O-])=NC(C(=O)N2CC[N@@H+](C)CC2C(C)C)=C1	REAL300004402554	1	46	0.0	-56.73	334.77	6.17	-50.56
CC(C)C1C[N@H+](C)CCN1C(=O)C1=CC=C(CCC(=O)[O-])C=C1	REAL300004402555	0	49	0.0	-76.10	358.32	9.78	-66.32
CC(C)C1C[N@@H+](C)CCN1C(=O)C1=CC=C(CCC(=O)[O-])C=C1	REAL300004402555	1	49	0.0	-77.24	358.46	9.90	-67.34
CC(C)C1C[N@H+](C)CCN1C(=O)C1CC2(C1)C(C(=O)[O-])C2(F)F	REAL300004402556	0	47	0.0	-90.65	342.84	8.64	-82.01
CC(C)C1C[N@@H+](C)CCN1C(=O)C1CC2(C1)C(C(=O)[O-])C2(F)F	REAL300004402556	1	47	0.0	-79.32	342.75	8.62	-70.70
CC1=C(C(=O)N2CC[N@@H+](C)CC2C(C)C)C=C(C(=O)[O-])S1	REAL300004402557	0	43	0.0	-65.77	317.82	7.67	-58.10
CC1=C(C(=O)N2CC[N@H+](C)CC2C(C)C)C=C(C(=O)[O-])S1	REAL300004402557	1	43	0.0	-65.16	316.96	7.58	-57.58
CC(C)C1C[N@H+](C)CCN1C(=O)C1=CC2=C(SC(C(=O)[O-])=C2)S1	REAL300004402558	1	43	0.0	-80.28	336.77	8.46	-71.82
CC(C)C1C[N@@H+](C)CCN1C(=O)C1=CC2=C(SC(C(=O)[O-])=C2)S1	REAL300004402558	1	43	0.0	-83.83	336.15	8.51	-75.32
COC1=CC(C(=O)[O-])=C(Cl)C(C(=O)N2CC[N@H+](C)CC2C(C)C)=C1	REAL300004402559	0	47	0.0	-80.90	351.87	7.72	-73.18
COC1=CC(C(=O)[O-])=C(Cl)C(C(=O)N2CC[N@@H+](C)CC2C(C)C)=C1	REAL300004402559	1	47	0.0	-80.99	353.38	7.86	-73.13
CC(C)C1C[N@H+](C)CCN1C(=O)C1=CC2=C(C(=O)[O-])C=CC=C2S1	REAL300004402560	1	46	0.0	-85.63	342.10	9.18	-76.45
CC(C)C1C[N@@H+](C)CCN1C(=O)C1=CC2=C(C(=O)[O-])C=CC=C2S1	REAL300004402560	1	46	0.0	-92.25	341.44	9.20	-83.05
CC(C)C1C[N@H+](C)CCN1C(=O)CCC1=CC=CN=C1C(=O)[O-]	REAL300004402561	0	48	0.0	-72.96	349.67	8.20	-64.76
CC(C)C1C[N@@H+](C)CCN1C(=O)CCC1=CC=CN=C1C(=O)[O-]	REAL300004402561	1	48	0.0	-74.94	350.21	8.17	-66.77
CC(C)C1C[N@H+](C)CCN1C(=O)/C=C/C1=CC=C(C(=O)[O-])C=C1	REAL300004402562	0	47	0.0	-82.86	341.93	9.24	-73.62
CC(C)C1C[N@@H+](C)CCN1C(=O)/C=C/C1=CC=C(C(=O)[O-])C=C1	REAL300004402562	1	47	0.0	-82.69	343.01	9.43	-73.26
CC(C)C1C[N@H+](C)CCN1C(=O)C1=CC2=C(N1)C(C(=O)[O-])=CS2	REAL300004402563	0	44	0.0	-66.51	332.14	7.42	-59.09
CC(C)C1C[N@@H+](C)CCN1C(=O)C1=CC2=C(N1)C(C(=O)[O-])=CS2	REAL300004402563	1	44	0.0	-66.53	331.39	7.46	-59.07
CC(C)C1C[N@H+](C)CCN1C(=O)C1=CC2=C(C=C(C(=O)[O-])S2)N1	REAL300004402564	0	44	0.0	-80.58	331.99	7.59	-72.99
CC(C)C1C[N@@H+](C)CCN1C(=O)C1=CC2=C(C=C(C(=O)[O-])S2)N1	REAL300004402564	1	44	0.0	-80.84	330.88	7.53	-73.31
CC(C)C1C[N@H+](C)CCN1C(=O)C1=CC2=C(N1)C(C(=O)[O-])=CO2	REAL300004402565	0	44	0.0	-68.21	330.08	7.07	-61.14
CC(C)C1C[N@@H+](C)CCN1C(=O)C1=CC2=C(N1)C(C(=O)[O-])=CO2	REAL300004402565	1	44	0.0	-67.97	329.82	6.98	-60.99
CC1=C(C(=O)[O-])C=CC=C1C(=O)N1CC[N@@H+](C)CC1C(C)C	REAL300004402566	0	46	0.0	-85.29	329.51	8.82	-76.47
CC1=C(C(=O)[O-])C=CC=C1C(=O)N1CC[N@H+](C)CC1C(C)C	REAL300004402566	1	46	0.0	-81.21	328.37	8.86	-72.35
CC(C)C1C[N@H+](C)CCN1C(=O)C=CC1=CC=C(C(=O)[O-])N=C1	REAL300004402567	0	46	0.0	-83.39	337.70	7.45	-75.94
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C[NH+](C)CC1CCN(C2=CC=C(NC(=O)C3=CC=C(C(=O)[O-])O3)C=C2)CC1	REAL300004403449	0	52	0.0	-72.09	403.79	8.70	-63.39
C[NH+](C)CC1CCN(C2=CC=C(NC(=O)CC3=CC=CC(C(=O)[O-])=C3)C=C2)CC1	REAL300004403450	0	58	0.0	-86.02	441.82	10.96	-75.06
C[NH+](C)CC1CCN(C2=CC=C(NC(=O)C3(C(=O)[O-])CC3)C=C2)CC1	REAL300004403451	0	52	0.0	-71.03	388.39	8.84	-62.19
C[NH+](C)CC1CCN(C2=CC=C(NC(=O)C3(C(=O)[O-])CC3)C=C2)CC1	REAL300004403452	0	52	0.0	-71.03	388.39	8.84	-62.19
C[NH+](C)CC1CCN(C2=CC=C(NC(=O)C3CCCC(C(=O)[O-])C3)C=C2)CC1	REAL300004403453	0	61	0.0	-86.22	437.02	10.36	-75.86
C[NH+](C)CC1CCN(C2=CC=C(NC(=O)C3=CC=C(C(=O)[O-])N=C3)C=C2)CC1	REAL300004403454	0	54	0.0	-79.62	413.33	8.50	-71.12
C[NH+](C)CC1CCN(C2=CC=C(NC(=O)C3=CC=C(C(=O)[O-])C=N3)C=C2)CC1	REAL300004403455	0	54	0.0	-71.77	415.05	8.56	-63.21
C[NH+](C)CC1CCN(C2=CC=C(NC(=O)CC(C)(C)CC(=O)[O-])C=C2)CC1	REAL300004403456	0	60	0.0	-77.27	426.30	9.72	-67.55
C[NH+](C)CC1CCN(C2=CC=C(NC(=O)C3=CC=C(C(=O)[O-])C=C3F)C=C2)CC1	REAL300004403457	0	55	0.0	-79.05	422.16	10.35	-68.70
C[NH+](C)CC1CCN(C2=CC=C(NC(=O)C3=CN=C(C(=O)[O-])C=N3)C=C2)CC1	REAL300004403458	0	53	0.0	-72.65	410.34	6.71	-65.94
C[NH+](C)CC1CCN(C2=CC=C(NC(=O)[C@H]3CC[C@H](C(=O)[O-])CC3)C=C2)CC1	REAL300004403459	0	61	0.0	-79.51	441.93	10.48	-69.03
C[NH+](C)CC1CCN(C2=CC=C(NC(=O)C3CCC(C(=O)[O-])CC3)C=C2)CC1	REAL300004403460	0	61	0.0	-78.49	443.37	10.51	-67.98
C[NH+](C)CC1CCN(C2=CC=C(NC(=O)CC3=CC=C(C(=O)[O-])C=C3)C=C2)CC1	REAL300004403461	0	58	0.0	-87.32	442.04	10.98	-76.34
C[NH+](C)CC1CCN(C2=CC=C(NC(=O)CN3C=C(C(=O)[O-])N=N3)C=C2)CC1	REAL300004403462	0	54	0.0	-89.92	419.47	6.95	-82.97
CC1=NC(C(=O)NC2=CC=C(N3CCC(C[NH+](C)C)CC3)C=C2)=CC=C1C(=O)[O-]	REAL300004403463	0	57	0.0	-71.27	431.15	9.09	-62.18
C[NH+](C)CC1CCN(C2=CC=C(NC(=O)C3=CC=C(C(=O)[O-])C=C3)C=C2)CC1	REAL300004403464	0	55	0.0	-78.10	417.13	10.29	-67.81
C[NH+](C)CC1CCN(C2=CC=C(NC(=O)[C@H]3CC[C@@H](C(=O)[O-])C3)C=C2)CC1	REAL300004403465	0	58	0.0	-83.35	425.23	9.82	-73.53
C[NH+](C)CC1CCN(C2=CC=C(NC(=O)C3=CC=CC(CC(=O)[O-])=C3)C=C2)CC1	REAL300004403466	0	58	0.0	-83.84	439.65	11.04	-72.80
C[NH+](C)CC1CCN(C2=CC=C(NC(=O)C3=C(CC(=O)[O-])OC=C3)C=C2)CC1	REAL300004403467	0	55	0.0	-86.05	419.87	9.20	-76.85
CC1=COC(CC(=O)[O-])=C1C(=O)NC1=CC=C(N2CCC(C[NH+](C)C)CC2)C=C1	REAL300004403468	0	58	0.0	-82.79	446.95	9.83	-72.96
C[NH+](C)CC1CCN(C2=CC=C(NC(=O)C3=CC(C(=O)[O-])=CC=N3)C=C2)CC1	REAL300004403469	0	54	0.0	-77.37	414.73	8.58	-68.79
C[NH+](C)CC1CCN(C2=CC=C(NC(=O)C34CC(C(=O)[O-])(C3)C4)C=C2)CC1	REAL300004403470	0	56	0.0	-76.89	420.58	9.86	-67.03
C[NH+](C)CC1CCN(C2=CC=C(NC(=O)C3(C(=O)[O-])CCC3)C=C2)CC1	REAL300004403471	0	55	0.0	-72.78	404.51	9.25	-63.53
C[NH+](C)CC1CCN(C2=CC=C(NC(=O)C(C)(C)C(=O)[O-])C=C2)CC1	REAL300004403472	0	54	0.0	-83.49	397.25	9.41	-74.08
C[NH+](C)CC1CCN(C2=CC=C(NC(=O)C34CCC(C(=O)[O-])(CC3)C4)C=C2)CC1	REAL300004403473	0	62	0.0	-84.21	451.34	10.70	-73.51
C[NH+](C)CC1CCN(C2=CC=C(NC(=O)CC(C)(C)CC(=O)[O-])C=C2)CC1	REAL300004403474	0	60	0.0	-77.27	426.30	9.72	-67.55
C[NH+](C)CC1CCN(C2=CC=C(NC(=O)CCCC(=O)[O-])C=C2)CC1	REAL300004403475	0	54	0.0	-81.49	404.45	8.89	-72.60
CC(CC(=O)[O-])CC(=O)NC1=CC=C(N2CCC(C[NH+](C)C)CC2)C=C1	REAL300004403476	0	57	0.0	-80.05	416.77	9.35	-70.70
C[NH+](C)CC1CCN(C2=CC=C(NC(=O)C3=NOC(C(=O)[O-])=C3)C=C2)CC1	REAL300004403477	0	51	0.0	-69.27	398.32	7.85	-61.42
C[NH+](C)CC1CCN(C2=CC=C(NC(=O)C3(C(=O)[O-])CCCC3)C=C2)CC1	REAL300004403478	0	58	0.0	-75.01	421.83	9.89	-65.12
CC1=C(C(=O)NC2=CC=C(N3CCC(C[NH+](C)C)CC3)C=C2)C=C(C(=O)[O-])O1	REAL300004403479	0	55	0.0	-75.73	420.79	9.45	-66.28
CC1=C(C(=O)[O-])OC(C(=O)NC2=CC=C(N3CCC(C[NH+](C)C)CC3)C=C2)=C1	REAL300004403480	0	55	0.0	-73.14	421.99	9.26	-63.88
C[NH+](C)CC1CCN(C2=CC=C(NC(=O)CN3C=C(C(=O)[O-])C=N3)C=C2)CC1	REAL300004403481	0	55	0.0	-86.41	424.21	8.44	-77.97
C[NH+](C)CC1CCN(C2=CC=C(NC(=O)C3=CC=C(C=CC(=O)[O-])O3)C=C2)CC1	REAL300004403482	0	56	0.0	-76.00	437.21	9.87	-66.13
C[NH+](C)CC1CCN(C2=CC=C(NC(=O)C3(C(=O)[O-])CC4(CCC4)C3)C=C2)CC1	REAL300004403483	0	62	0.0	-72.44	448.31	10.94	-61.50
C[NH+](C)CC1CCN(C2=CC=C(NC(=O)CCSCC(=O)[O-])C=C2)CC1	REAL300004403484	0	55	0.0	-76.51	427.21	9.49	-67.02
C[NH+](C)CC1CCN(C2=CC=C(NC(=O)C3=CC=C(C(=O)[O-])C=N3)C=C2)CC1	REAL300004403485	0	54	0.0	-71.77	415.05	8.56	-63.21
C[NH+](C)CC1CCN(C2=CC=C(NC(=O)COCC(=O)[O-])C=C2)CC1	REAL300004403486	0	52	0.0	-83.93	396.31	8.06	-75.87
CN1N=C(C(=O)[O-])C=C1C(=O)NC1=CC=C(N2CCC(C[NH+](C)C)CC2)C=C1	REAL300004403487	0	55	0.0	-79.37	419.50	7.96	-71.41
C[C@@H]1C[C@H](C(=O)NC2=CC=C(N3CCC(C[NH+](C)C)CC3)C=C2)O[C@H]1C(=O)[O-]	REAL300004403488	0	59	0.0	-87.74	439.67	9.72	-78.02
C[NH+](C)CC1CCN(C2=CC=C(NC(=O)C(C)(C)CCC(=O)[O-])C=C2)CC1	REAL300004403489	0	60	0.0	-82.51	435.47	9.83	-72.68
C[NH+](C)CC1CCN(C2=CC=C(NC(=O)C3=CC=C(CC(=O)[O-])C=C3)C=C2)CC1	REAL300004403490	0	58	0.0	-77.91	439.64	11.05	-66.86
C[NH+](C)CC1CCN(C2=CC=C(NC(=O)C=CC3=CC(C(=O)[O-])=CO3)C=C2)CC1	REAL300004403491	0	56	0.0	-78.78	436.70	9.75	-69.03
C[NH+](C)CC1CCN(C2=CC=C(NC(=O)C=CC3=CC=C(C(=O)[O-])O3)C=C2)CC1	REAL300004403492	0	56	0.0	-77.74	437.95	10.10	-67.64
C[NH+](C)CC1CCN(C2=CC=C(NC(=O)[C@H]3CC[C@@H](C(=O)[O-])C3)C=C2)CC1	REAL300004403493	0	58	0.0	-83.35	425.23	9.82	-73.53
CC1=CC=C(C(=O)NC2=CC=C(N3CCC(C[NH+](C)C)CC3)C=C2)C=C1C(=O)[O-]	REAL300004403494	0	58	0.0	-85.87	433.05	10.81	-75.06
C[NH+](C)CC1CCN(C2=CC=C(NC(=O)C3=CN=CC(C(=O)[O-])=C3)C=C2)CC1	REAL300004403495	0	54	0.0	-78.86	412.31	8.50	-70.36
CC1=NC=C(C(=O)[O-])C=C1C(=O)NC1=CC=C(N2CCC(C[NH+](C)C)CC2)C=C1	REAL300004403496	0	57	0.0	-70.81	428.67	9.16	-61.65
C[NH+](C)CC1CCN(C2=CC=C(NC(=O)CN3C=CC(C(=O)[O-])=N3)C=C2)CC1	REAL300004403497	0	55	0.0	-98.56	423.54	8.45	-90.11
C[NH+](C)CC1CCN(C2=CC=C(NC(=O)[C@H]3CC[C@H]3C(=O)[O-])C=C2)CC1	REAL300004403498	0	55	0.0	-80.29	405.92	9.16	-71.13
C[NH+](C)CC1CCN(C2=CC=C(NC(=O)[C@H]3CC[C@H]3C(=O)[O-])C=C2)CC1	REAL300004403499	0	55	0.0	-80.29	405.92	9.16	-71.13
C[NH+](C)CC1CCN(C2=CC=C(NC(=O)[C@H]3C[C@H]3C(=O)[O-])C=C2)CC1	REAL300004403500	0	52	0.0	-91.80	389.63	9.67	-82.13
CC1=C(C(=O)NC2=CC=C(N3CCC(C[NH+](C)C)CC3)C=C2)OC(C(=O)[O-])=C1	REAL300004403501	0	55	0.0	-72.94	421.71	9.36	-63.58
CCC(C(=O)[O-])C(=O)NC1=CC=C(N2CCC(C[NH+](C)C)CC2)C=C1	REAL300004403502	0	54	0.0	-71.04	395.63	8.85	-62.19
CC(C)C(C(=O)[O-])C(=O)NC1=CC=C(N2CCC(C[NH+](C)C)CC2)C=C1	REAL300004403503	0	57	0.0	-74.44	418.44	9.29	-65.15
C[NH+](C)CC1CCN(C2=CC=C(NC(=O)[C@H]3CCCC[C@H]3C(=O)[O-])C=C2)CC1	REAL300004403504	0	61	0.0	-84.84	430.43	10.92	-73.92
C[NH+](C)CC1CCN(C2=CC=C(NC(=O)[C@@H]3C[C@H]3C(=O)[O-])C=C2)CC1	REAL300004403505	0	52	0.0	-77.84	393.62	8.83	-69.01
C[NH+](C)CC1CCN(C2=CC=C(NC(=O)C3CC4(CC4C(=O)[O-])C3)C=C2)CC1	REAL300004403506	0	59	0.0	-80.35	438.72	10.62	-69.73
C[NH+](C)CC1CCN(C2=CC=C(NC(=O)[C@H]3C[C@@H](C(=O)[O-])C3)C=C2)CC1	REAL300004403507	0	55	0.0	-83.92	409.42	9.28	-74.64
CC(C)[C@@]1(C(=O)[O-])C[C@@H]1C(=O)NC1=CC=C(N2CCC(C[NH+](C)C)CC2)C=C1	REAL300004403508	0	61	0.0	-93.72	447.02	11.36	-82.36
CC1=CC=C(C(=O)[O-])C=C1C(=O)NC1=CC=C(N2CCC(C[NH+](C)C)CC2)C=C1	REAL300004403509	0	58	0.0	-74.84	433.72	10.97	-63.87
C[NH+](C)CC1CCN(C2=CC=C(NC(=O)C3CC(C)(C(=O)[O-])C3)C=C2)CC1	REAL300004403510	0	58	0.0	-74.51	426.81	9.70	-64.81
C[NH+](C)CC1CCN(C2=CC=C(NC(=O)C3=C(C(=O)[O-])SC=C3)C=C2)CC1	REAL300004403511	0	52	0.0	-90.88	404.74	10.15	-80.73
C[NH+](C)CC1CCN(C2=CC=C(NC(=O)C3=CC(C(=O)[O-])=NN3)C=C2)CC1	REAL300004403512	0	52	0.0	-82.76	401.27	6.71	-76.05
C[NH+](C)CC1CCN(C2=CC=C(NC(=O)C3=NNC(C(=O)[O-])=C3)C=C2)CC1	REAL300004403512	1	52	0.0	-71.24	402.21	6.64	-64.60
CC1=C(C(=O)[O-])C=NC=C1C(=O)NC1=CC=C(N2CCC(C[NH+](C)C)CC2)C=C1	REAL300004403513	0	57	0.0	-78.14	422.86	9.06	-69.08
CCCC(C(=O)[O-])C(=O)NC1=CC=C(N2CCC(C[NH+](C)C)CC2)C=C1	REAL300004403514	0	57	0.0	-73.96	423.55	9.50	-64.46
CC1=CC(C(=O)[O-])=CC=C1C(=O)NC1=CC=C(N2CCC(C[NH+](C)C)CC2)C=C1	REAL300004403515	0	58	0.0	-79.00	433.69	10.95	-68.05
C[NH+](C)CC1CCN(C2=CC=C(NC(=O)C3CC4(CC(C(=O)[O-])C4)C3)C=C2)CC1	REAL300004403516	0	62	0.0	-80.34	458.41	11.15	-69.19
CN1C(C(=O)[O-])=CC=C1C(=O)NC1=CC=C(N2CCC(C[NH+](C)C)CC2)C=C1	REAL300004403517	0	56	0.0	-74.09	418.32	9.69	-64.40
C[NH+](C)CC1CCN(C2=CC=C(NC(=O)C3(C(=O)[O-])CC=CC3)C=C2)CC1	REAL300004403518	0	56	0.0	-72.58	414.94	9.65	-62.93
CC1=C(C(=O)[O-])C(C(=O)NC2=CC=C(N3CCC(C[NH+](C)C)CC3)C=C2)=NN1	REAL300004403519	0	55	0.0	-86.53	415.37	8.13	-78.40
C[NH+](C)CC1CCN(C2=CC=C(NC(=O)CC3(CC(=O)[O-])CC3)C=C2)CC1	REAL300004403520	0	58	0.0	-75.27	428.56	10.00	-65.27
C[NH+](C)CC1CCN(C2=CC=C(NC(=O)C3=CSC(C(=O)[O-])=N3)C=C2)CC1	REAL300004403521	0	51	0.0	-71.94	407.03	7.44	-64.50
COC(C(=O)[O-])C(=O)NC1=CC=C(N2CCC(C[NH+](C)C)CC2)C=C1	REAL300004403522	0	52	0.0	-75.53	393.78	7.92	-67.61
C[NH+](C)CC1CCN(C2=CC=C(NC(=O)[C@@]3(C)C[C@H]3C(=O)[O-])C=C2)CC1	REAL300004403523	0	55	0.0	-93.19	407.00	10.27	-82.92
C[NH+](C)CC1CCN(C2=CC=C(NC(=O)C34CC(C(=O)[O-])(C3)CO4)C=C2)CC1	REAL300004403524	0	57	0.0	-73.84	427.61	7.87	-65.97
CC(C(=O)[O-])C(=O)NC1=CC=C(N2CCC(C[NH+](C)C)CC2)C=C1	REAL300004403525	0	51	0.0	-83.31	377.94	8.82	-74.49
CC1CC1(C(=O)[O-])C(=O)NC1=CC=C(N2CCC(C[NH+](C)C)CC2)C=C1	REAL300004403526	0	55	0.0	-71.99	408.44	9.43	-62.56
C[NH+](C)CC1CCN(C2=CC=C(NC(=O)C3(C(=O)[O-])CC4(CCC4)C3)C=C2)CC1	REAL300004403527	0	62	0.0	-72.44	448.31	10.94	-61.50
CN1N=CC(C(=O)[O-])=C1C(=O)NC1=CC=C(N2CCC(C[NH+](C)C)CC2)C=C1	REAL300004403528	0	55	0.0	-78.50	423.51	7.73	-70.77
CC1=C(C(=O)[O-])C=CC=C1C(=O)NC1=CC=C(N2CCC(C[NH+](C)C)CC2)C=C1	REAL300004403529	0	58	0.0	-83.47	427.49	10.85	-72.62
C=C1CCC1(C(=O)[O-])C(=O)NC1=CC=C(N2CCC(C[NH+](C)C)CC2)C=C1	REAL300004403530	0	56	0.0	-71.53	417.47	9.72	-61.81
C[NH+](C)CC1CCN(C2=CC=C(NC(=O)C3=CC(C(=O)[O-])=CS3)C=C2)CC1	REAL300004403531	0	52	0.0	-83.84	410.86	9.31	-74.53
CC(C)[C@]1(C(=O)NC2=CC=C(N3CCC(C[NH+](C)C)CC3)C=C2)C[C@H]1C(=O)[O-]	REAL300004403532	0	61	0.0	-84.46	447.38	10.35	-74.11
C[NH+](C)CC1CCN(C2=CC=C(NC(=O)[C@H]3[C@@H](C(=O)[O-])C3(C)C)C=C2)CC1	REAL300004403533	0	58	0.0	-79.04	424.34	9.83	-69.21
CC(C)C1=NN=CN1CCNC(=O)C[N@@H+]1CCCC(C(=O)[O-])C1	REAL300004403649	0	48	0.0	-62.03	369.19	8.52	-53.51
CC(C)C1=NN=CN1CCNC(=O)C[N@H+]1CCCC(C(=O)[O-])C1	REAL300004403649	1	48	0.0	-58.21	367.30	8.08	-50.13
O=C([O-])C1=CC=C(C(=O)NC2CC[NH+](CCOC3=CC=C(Cl)C=C3)CC2)O1	REAL300004403691	0	48	0.0	-71.96	405.76	9.00	-62.96
O=C([O-])C1(C(=O)NC2CC[NH+](CCOC3=CC=C(Cl)C=C3)CC2)CC1	REAL300004403692	0	48	0.0	-64.10	391.96	9.15	-54.95
O=C([O-])C1(C(=O)NC2CC[NH+](CCOC3=CC=C(Cl)C=C3)CC2)CC1	REAL300004403693	0	48	0.0	-64.10	391.96	9.15	-54.95
CC(C)(CC(=O)[O-])CC(=O)NC1CC[NH+](CCOC2=CC=C(Cl)C=C2)CC1	REAL300004403694	0	56	0.0	-78.08	428.50	10.03	-68.05
O=C([O-])[C@@H]1CC[C@H](C(=O)NC2CC[NH+](CCOC3=CC=C(Cl)C=C3)CC2)C1	REAL300004403695	0	54	0.0	-84.23	426.72	10.18	-74.05
O=C([O-])C12CC(C(=O)NC3CC[NH+](CCOC4=CC=C(Cl)C=C4)CC3)(C1)C2	REAL300004403696	0	52	0.0	-79.60	422.57	10.11	-69.49
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CC(C)(C(=O)[O-])C(=O)NC1CC[NH+](CCOC2=CC=C(Cl)C=C2)CC1	REAL300004403698	0	50	0.0	-82.64	399.22	9.80	-72.84
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COC1=CC=CC(CN(CC[NH+](C)C)C(=O)C2=CN=CC(C(=O)[O-])=C2)=C1	REAL300004403896	0	49	0.0	-91.73	384.86	8.24	-83.49
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COC1=CC=CC(CN(CC[NH+](C)C)C(=O)CC[C@@H]2C[C@H](C(=O)[O-])CO2)=C1	REAL300004403902	0	57	0.0	-86.61	442.33	9.60	-77.01
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COC1=CC=CC(CN(CC[NH+](C)C)C(=O)[C@H]2C[C@H]2C(=O)[O-])=C1	REAL300004403904	0	47	0.0	-78.27	373.36	9.73	-68.54
COC1=CC=CC(CN(CC[NH+](C)C)C(=O)C2=C(C)C=C(C(=O)[O-])O2)=C1	REAL300004403905	0	50	0.0	-50.79	399.10	9.94	-40.85
COC1=CC=CC(CN(CC[NH+](C)C)C(=O)[C@@H]2C3C=CC(CC3)[C@@H]2C(=O)[O-])=C1	REAL300004403906	0	58	0.0	-82.00	429.51	12.03	-69.97
CCC(C(=O)[O-])C(=O)N(CC[NH+](C)C)CC1=CC=CC(OC)=C1	REAL300004403907	0	49	0.0	-70.35	378.26	8.82	-61.53
COC1=CC=CC(CN(CC[NH+](C)C)C(=O)C(C(=O)[O-])C(C)C)=C1	REAL300004403908	0	52	0.0	-70.61	394.37	9.85	-60.76
COC1=CC=CC(CN(CC[NH+](C)C)C(=O)[C@H]2CCCC[C@H]2C(=O)[O-])=C1	REAL300004403909	0	56	0.0	-71.41	410.21	11.23	-60.18
COC1=CC=CC(CN(CC[NH+](C)C)C(=O)[C@@H]2C[C@H]2C(=O)[O-])=C1	REAL300004403911	0	47	0.0	-69.38	371.27	9.15	-60.23
COC1=CC=CC(CN(CC[NH+](C)C)C(=O)C2CC3(CC3C(=O)[O-])C2)=C1	REAL300004403912	0	54	0.0	-85.95	407.57	10.65	-75.30
COC1=CC=CC(CN(CC[NH+](C)C)C(=O)[C@H]2C[C@@H](C(=O)[O-])C2)=C1	REAL300004403913	0	50	0.0	-91.61	384.13	9.50	-82.11
COC1=CC=CC(CN(CC[NH+](C)C)C(=O)[C@H]2C[C@]2(C(=O)[O-])C(C)C)=C1	REAL300004403914	0	56	0.0	-95.24	429.49	11.96	-83.28
COC1=CC=CC(CN(CC[NH+](C)C)C(=O)C2=CC(C(=O)[O-])=CC=C2C)=C1	REAL300004403915	0	53	0.0	-67.28	419.85	11.12	-56.16
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CC(C)C(C(=O)[O-])C(=O)NC1=CC=C(OCC[NH+]2CCCCC2)C=C1	REAL300004404015	0	53	0.0	-65.82	390.98	9.69	-56.13
O=C([O-])[C@@H]1CCCC[C@@H]1C(=O)NC1=CC=C(OCC[NH+]2CCCCC2)C=C1	REAL300004404016	0	57	0.0	-78.69	414.84	11.07	-67.62
O=C([O-])C1CCCN(CC(=O)NC2=CC=C(OCC[NH+]3CCCCC3)C=C2)C1	REAL300004404017	1	59	0.0	-74.42	438.00	8.61	-65.81
O=C([O-])[C@@H]1C[C@H]1C(=O)NC1=CC=C(OCC[NH+]2CCCCC2)C=C1	REAL300004404018	0	48	0.0	-74.62	374.98	9.11	-65.51
O=C([O-])C1CC12CC(C(=O)NC1=CC=C(OCC[NH+]3CCCCC3)C=C1)C2	REAL300004404019	0	55	0.0	-77.58	419.68	10.91	-66.67
O=C([O-])[C@H]1C[C@@H](C(=O)NC2=CC=C(OCC[NH+]3CCCCC3)C=C2)C1	REAL300004404020	0	51	0.0	-76.95	390.80	9.60	-67.35
CC(C)[C@@]1(C(=O)[O-])C[C@@H]1C(=O)NC1=CC=C(OCC[NH+]2CCCCC2)C=C1	REAL300004404021	0	57	0.0	-82.89	429.90	11.58	-71.31
CC1=CC=C(C(=O)[O-])C=C1C(=O)NC1=CC=C(OCC[NH+]2CCCCC2)C=C1	REAL300004404022	0	54	0.0	-69.80	414.62	11.31	-58.49
CC1(C(=O)[O-])CC(C(=O)NC2=CC=C(OCC[NH+]3CCCCC3)C=C2)C1	REAL300004404023	0	54	0.0	-70.92	407.77	9.99	-60.93
O=C([O-])C1=C(C(=O)NC2=CC=C(OCC[NH+]3CCCCC3)C=C2)C=CS1	REAL300004404024	0	48	0.0	-79.92	385.63	10.43	-69.49
O=C([O-])C1=NNC(C(=O)NC2=CC=C(OCC[NH+]3CCCCC3)C=C2)=C1	REAL300004404025	0	48	0.0	-77.11	382.49	7.01	-70.10
O=C([O-])C1=CC(C(=O)NC2=CC=C(OCC[NH+]3CCCCC3)C=C2)=NN1	REAL300004404025	1	48	0.0	-66.49	383.69	6.94	-59.55
CC1=C(C(=O)[O-])C=NC=C1C(=O)NC1=CC=C(OCC[NH+]2CCCCC2)C=C1	REAL300004404026	0	53	0.0	-74.75	404.46	9.40	-65.35
CCCC(C(=O)[O-])C(=O)NC1=CC=C(OCC[NH+]2CCCCC2)C=C1	REAL300004404027	0	53	0.0	-64.32	400.15	9.86	-54.46
CC1=CC(C(=O)[O-])=CC=C1C(=O)NC1=CC=C(OCC[NH+]2CCCCC2)C=C1	REAL300004404028	0	54	0.0	-74.36	415.56	11.27	-63.09
O=C([O-])C1CC2(C1)CC(C(=O)NC1=CC=C(OCC[NH+]3CCCCC3)C=C1)C2	REAL300004404029	0	58	0.0	-77.84	439.74	11.49	-66.35
COC1=CC(C(=O)[O-])=NC(C(=O)NC2=CC=C(OCC[NH+]3CCCCC3)C=C2)=C1	REAL300004404030	0	54	0.0	-68.16	426.62	8.22	-59.94
CN1C(C(=O)[O-])=CC=C1C(=O)NC1=CC=C(OCC[NH+]2CCCCC2)C=C1	REAL300004404031	0	52	0.0	-73.41	400.94	9.86	-63.55
O=C([O-])C1(C(=O)NC2=CC=C(OCC[NH+]3CCCCC3)C=C2)CC=CC1	REAL300004404032	0	52	0.0	-66.76	395.05	10.01	-56.75
O=C([O-])CCC1=CC=C(C(=O)NC2=CC=C(OCC[NH+]3CCCCC3)C=C2)C=C1	REAL300004404033	0	57	0.0	-75.10	442.36	12.20	-62.90
CC1=C(C(=O)[O-])C(C(=O)NC2=CC=C(OCC[NH+]3CCCCC3)C=C2)=NN1	REAL300004404034	0	51	0.0	-79.21	396.95	8.46	-70.75
O=C([O-])CC1(CC(=O)NC2=CC=C(OCC[NH+]3CCCCC3)C=C2)CC1	REAL300004404035	0	54	0.0	-70.63	410.44	10.38	-60.25
O=C([O-])C1=NC(C(=O)NC2=CC=C(OCC[NH+]3CCCCC3)C=C2)=CS1	REAL300004404036	0	47	0.0	-67.09	388.27	7.72	-59.37
COC(C(=O)[O-])C(=O)NC1=CC=C(OCC[NH+]2CCCCC2)C=C1	REAL300004404037	0	48	0.0	-68.47	375.07	8.23	-60.24
C[C@]1(C(=O)NC2=CC=C(OCC[NH+]3CCCCC3)C=C2)C[C@H]1C(=O)[O-]	REAL300004404038	0	51	0.0	-79.33	392.68	9.74	-69.59
CC1=C(C(=O)NC2=CC=C(OCC[NH+]3CCCCC3)C=C2)C=C(C(=O)[O-])S1	REAL300004404039	0	51	0.0	-69.36	408.04	10.47	-58.89
O=C([O-])C1=NC=CC=C1CCC(=O)NC1=CC=C(OCC[NH+]2CCCCC2)C=C1	REAL300004404040	0	56	0.0	-82.60	432.37	10.05	-72.55
O=C([O-])C12CC(C(=O)NC3=CC=C(OCC[NH+]4CCCCC4)C=C3)(C1)OC2	REAL300004404041	0	53	0.0	-70.89	408.78	8.21	-62.68
CC(C(=O)[O-])C(=O)NC1=CC=C(OCC[NH+]2CCCCC2)C=C1	REAL300004404042	0	47	0.0	-79.61	361.21	9.14	-70.47
O=C(/C=C/C1=CC=C(C(=O)[O-])C=C1)NC1=CC=C(OCC[NH+]2CCCCC2)C=C1	REAL300004404043	0	55	0.0	-79.81	433.28	11.82	-67.99
CC1CC1(C(=O)[O-])C(=O)NC1=CC=C(OCC[NH+]2CCCCC2)C=C1	REAL300004404044	0	51	0.0	-65.34	385.44	9.81	-55.53
O=C([O-])C1(C(=O)NC2=CC=C(OCC[NH+]3CCCCC3)C=C2)CC2(CCC2)C1	REAL300004404045	0	58	0.0	-66.82	429.74	11.25	-55.57
CN1N=CC(C(=O)[O-])=C1C(=O)NC1=CC=C(OCC[NH+]2CCCCC2)C=C1	REAL300004404046	0	51	0.0	-75.87	404.31	8.09	-67.78
O=C([O-])C1=COC2=C1NC(C(=O)NC1=CC=C(OCC[NH+]3CCCCC3)C=C1)=C2	REAL300004404047	0	52	0.0	-71.37	415.30	8.79	-62.58
CC1=C(C(=O)[O-])C=CC=C1C(=O)NC1=CC=C(OCC[NH+]2CCCCC2)C=C1	REAL300004404048	0	54	0.0	-78.71	409.10	11.17	-67.54
O=C([O-])C1=CC=C(C=CC(=O)NC2=CC=C(OCC[NH+]3CCCCC3)C=C2)C=N1	REAL300004404049	0	54	0.0	-79.79	429.04	10.04	-69.75
C=C1CCC1(C(=O)[O-])C(=O)NC1=CC=C(OCC[NH+]2CCCCC2)C=C1	REAL300004404050	0	52	0.0	-65.83	398.84	10.06	-55.77
O=C([O-])C1=CSC(C(=O)NC2=CC=C(OCC[NH+]3CCCCC3)C=C2)=C1	REAL300004404051	0	48	0.0	-77.59	391.99	9.64	-67.95
O=C([O-])[C@H]1[C@@H]2CC[C@@H](O2)[C@H]1C(=O)NC1=CC=C(OCC[NH+]2CCCCC2)C=C1	REAL300004404052	0	56	0.0	-77.70	418.58	8.92	-68.78
CC(C)[C@]1(C(=O)NC2=CC=C(OCC[NH+]3CCCCC3)C=C2)C[C@H]1C(=O)[O-]	REAL300004404053	0	57	0.0	-78.67	426.37	10.63	-68.04
CC1=CC(C(=O)[O-])=CC=C1CC(=O)NC1=CC=C(OCC[NH+]2CCCCC2)C=C1	REAL300004404054	0	57	0.0	-86.92	440.41	11.76	-75.16
O=C([O-])C1=CSC(CC(=O)NC2=CC=C(OCC[NH+]3CCCCC3)C=C2)=C1	REAL300004404055	0	51	0.0	-83.31	415.00	10.44	-72.87
CC1(C)[C@H](C(=O)[O-])[C@@H]1C(=O)NC1=CC=C(OCC[NH+]2CCCCC2)C=C1	REAL300004404056	0	54	0.0	-72.48	405.50	10.17	-62.31
CC1=CC(N2CCC(NC(=O)C3=CC=C(C(=O)[O-])C=C3)CC2)=NC(C)=[NH+]1	REAL300004404057	1	48	0.0	-69.51	384.83	7.96	-61.55
CC1=CC(N2CCC(NC(=O)C3=CC=CC(OCC(=O)[O-])=C3)CC2)=NC(C)=[NH+]1	REAL300004404058	1	52	0.0	-74.71	415.92	8.23	-66.48
CC1=CC(N2CCC(NC(=O)C3=CC=CC(C(=O)[O-])=C3)CC2)=NC(C)=[NH+]1	REAL300004404059	1	48	0.0	-77.75	384.84	7.96	-69.79
CC1=CC(N2CCC(NC(=O)C3=CC=C(C(=O)[O-])S3)CC2)=NC(C)=[NH+]1	REAL300004404060	1	45	0.0	-64.43	379.13	7.12	-57.31
CC1=CC(N2CCC(NC(=O)C3=CC=CC(C(=O)[O-])=N3)CC2)=NC(C)=[NH+]1	REAL300004404061	1	47	0.0	-64.10	382.95	6.23	-57.87
CC1=CC(N2CCC(NC(=O)CCC3=CC=C(C(=O)[O-])C=C3)CC2)=NC(C)=[NH+]1	REAL300004404062	1	54	0.0	-73.78	430.90	9.43	-64.35
CC1=CC(N2CCC(NC(=O)C3=CC=NC(C(=O)[O-])=C3)CC2)=NC(C)=[NH+]1	REAL300004404063	1	47	0.0	-79.63	380.92	6.19	-73.44
CC1=CC(N2CCC(NC(=O)C=CC3=CC=C(C(=O)[O-])C=C3)CC2)=NC(C)=[NH+]1	REAL300004404064	1	52	0.0	-73.06	419.35	9.14	-63.92
CC1=CC(N2CCC(NC(=O)C3=CC(C(=O)[O-])=CC([N+](=O)[O-])=C3)CC2)=NC(C)=[NH+]1	REAL300004404065	1	50	0.0	-59.11	413.00	8.63	-50.48
CC1=CC(N2CCC(NC(=O)C3=CC(C(=O)[O-])=CC([N+](=O)[O-])=C3)CC2)=NC(C)=[NH+]1	REAL300004404066	1	50	0.0	-59.11	413.00	8.63	-50.48
CC1=CC(N2CCC(NC(=O)C3=CC=C(C(=O)[O-])O3)CC2)=NC(C)=[NH+]1	REAL300004404067	1	45	0.0	-62.55	371.27	6.34	-56.21
CC1=CC(N2CCC(NC(=O)CCC3=CC=CC=C3C(=O)[O-])CC2)=NC(C)=[NH+]1	REAL300004404068	1	54	0.0	-68.21	422.25	9.17	-59.04
CC1=CC(N2CCC(NC(=O)CC3=CC=CC(C(=O)[O-])=C3)CC2)=NC(C)=[NH+]1	REAL300004404069	1	51	0.0	-76.50	409.50	8.62	-67.88
CC1=CC(N2CCC(NC(=O)C3(C(=O)[O-])CC3)CC2)=NC(C)=[NH+]1	REAL300004404070	1	45	0.0	-57.22	357.44	6.51	-50.71
CC1=CC(N2CCC(NC(=O)C3(C(=O)[O-])CC3)CC2)=NC(C)=[NH+]1	REAL300004404071	1	45	0.0	-57.22	357.44	6.51	-50.71
CC1=CC(N2CCC(NC(=O)C3CCCC(C(=O)[O-])C3)CC2)=NC(C)=[NH+]1	REAL300004404072	1	54	0.0	-76.57	404.42	8.04	-68.53
CC1=CC(N2CCC(NC(=O)C3=CC=C(C(=O)[O-])N=C3)CC2)=NC(C)=[NH+]1	REAL300004404073	1	47	0.0	-69.90	380.71	6.17	-63.73
CC1=CC(N2CCC(NC(=O)C3=CC=C(C(=O)[O-])C=N3)CC2)=NC(C)=[NH+]1	REAL300004404074	1	47	0.0	-61.96	382.24	6.23	-55.73
CC1=CC(N2CCC(NC(=O)CC(C)(C)CC(=O)[O-])CC2)=NC(C)=[NH+]1	REAL300004404075	1	53	0.0	-67.97	393.99	7.38	-60.59
CC1=CC(N2CCC(NC(=O)C3=CC=C(C(=O)[O-])C=C3F)CC2)=NC(C)=[NH+]1	REAL300004404076	1	48	0.0	-69.08	389.35	8.03	-61.05
CC1=CC(N2CCC(NC(=O)C3=CN=C(C(=O)[O-])C=N3)CC2)=NC(C)=[NH+]1	REAL300004404077	1	46	0.0	-63.67	377.82	4.37	-59.30
CC1=CC(N2CCC(NC(=O)[C@H]3CC[C@H](C(=O)[O-])CC3)CC2)=NC(C)=[NH+]1	REAL300004404078	1	54	0.0	-69.17	410.95	8.19	-60.98
CC1=CC(N2CCC(NC(=O)C3CCC(C(=O)[O-])CC3)CC2)=NC(C)=[NH+]1	REAL300004404079	1	54	0.0	-70.88	403.10	8.02	-62.86
CC1=CC(N2CCC(NC(=O)CC3=CC=C(C(=O)[O-])C=C3)CC2)=NC(C)=[NH+]1	REAL300004404080	1	51	0.0	-78.46	409.50	8.63	-69.83
CC1=CC(N2CCC(NC(=O)CN3C=C(C(=O)[O-])N=N3)CC2)=NC(C)=[NH+]1	REAL300004404081	1	47	0.0	-80.35	386.65	4.61	-75.74
CC1=CC(N2CCC(NC(=O)C3=CC=C(C(=O)[O-])C(C)=N3)CC2)=NC(C)=[NH+]1	REAL300004404082	1	50	0.0	-63.11	398.50	6.74	-56.37
CC1=CC(N2CCC(NC(=O)C3=CC=C(C(=O)[O-])C=C3)CC2)=NC(C)=[NH+]1	REAL300004404083	1	48	0.0	-69.51	384.83	7.96	-61.55
CC1=CC(N2CCC(NC(=O)[C@H]3CC[C@@H](C(=O)[O-])C3)CC2)=NC(C)=[NH+]1	REAL300004404084	1	51	0.0	-74.42	392.21	7.54	-66.88
CC1=CC(N2CCC(NC(=O)C3=CC=CC(CC(=O)[O-])=C3)CC2)=NC(C)=[NH+]1	REAL300004404085	1	51	0.0	-71.97	407.02	8.72	-63.25
CC1=CC(N2CCC(NC(=O)C3=C(CC(=O)[O-])OC=C3)CC2)=NC(C)=[NH+]1	REAL300004404086	1	48	0.0	-72.10	387.28	6.87	-65.23
CC1=COC(CC(=O)[O-])=C1C(=O)NC1CCN(C2=NC(C)=[NH+]C(C)=C2)CC1	REAL300004404087	1	51	0.0	-73.20	414.13	7.50	-65.70
CC1=CC(N2CCC(NC(=O)C3=CC(C(=O)[O-])=CC=N3)CC2)=NC(C)=[NH+]1	REAL300004404088	1	47	0.0	-70.17	382.43	6.25	-63.92
CC1=CC(N2CCC(NC(=O)C34CC(C(=O)[O-])(C3)C4)CC2)=NC(C)=[NH+]1	REAL300004404089	1	49	0.0	-68.02	388.26	7.52	-60.50
CC1=CC(N2CCC(NC(=O)C3(C(=O)[O-])CCC3)CC2)=NC(C)=[NH+]1	REAL300004404090	1	48	0.0	-59.32	371.63	6.95	-52.37
CC1=CC(N2CCC(NC(=O)C(C)(C)C(=O)[O-])CC2)=NC(C)=[NH+]1	REAL300004404091	1	47	0.0	-73.16	364.71	7.15	-66.01
CC1=CC(N2CCC(NC(=O)CC3CCC(C(=O)[O-])CC3)CC2)=NC(C)=[NH+]1	REAL300004404092	1	57	0.0	-73.86	429.62	8.89	-64.97
CC1=CC(N2CCC(NC(=O)C34CCC(C(=O)[O-])(CC3)C4)CC2)=NC(C)=[NH+]1	REAL300004404093	1	55	0.0	-75.64	418.80	8.33	-67.31
CC1=CC(N2CCC(NC(=O)C34CCC(C(=O)[O-])(CC3)CC4)CC2)=NC(C)=[NH+]1	REAL300004404094	1	58	0.0	-70.79	428.39	8.85	-61.94
CC1=CC(N2CCC(NC(=O)CC(C)(C)CC(=O)[O-])CC2)=NC(C)=[NH+]1	REAL300004404095	1	53	0.0	-67.97	393.99	7.38	-60.59
CC1=CC(N2CCC(NC(=O)CCCC(=O)[O-])CC2)=NC(C)=[NH+]1	REAL300004404096	1	47	0.0	-71.41	371.64	6.55	-64.86
CC1=CC(N2CCC(NC(=O)CC(C)CC(=O)[O-])CC2)=NC(C)=[NH+]1	REAL300004404097	1	50	0.0	-70.12	384.24	7.01	-63.11
CC1=CC(N2CCC(NC(=O)C3=CC=NC4=C(C(=O)[O-])C=NN43)CC2)=NC(C)=[NH+]1	REAL300004404098	1	50	0.0	-75.01	406.70	7.26	-67.75
CC1=CC(N2CCC(NC(=O)C3=NOC(C(=O)[O-])=C3)CC2)=NC(C)=[NH+]1	REAL300004404099	1	44	0.0	-59.72	365.70	5.53	-54.19
CC1=CC(N2CCC(NC(=O)C3(C(=O)[O-])CCCC3)CC2)=NC(C)=[NH+]1	REAL300004404100	1	51	0.0	-61.83	389.00	7.62	-54.21
CC1=C(C(=O)NC2CCN(C3=NC(C)=[NH+]C(C)=C3)CC2)C=C(C(=O)[O-])O1	REAL300004404101	1	48	0.0	-65.37	387.97	7.10	-58.27
CC1=C(C(=O)[O-])OC(C(=O)NC2CCN(C3=NC(C)=[NH+]C(C)=C3)CC2)=C1	REAL300004404102	1	48	0.0	-62.33	389.19	6.93	-55.40
CC1=CC(N2CCC(NC(=O)CN3C=C(C(=O)[O-])C=N3)CC2)=NC(C)=[NH+]1	REAL300004404103	1	48	0.0	-76.77	391.59	6.10	-70.67
CC1=CC(N2CCC(NC(=O)C3=CC=C(C=CC(=O)[O-])O3)CC2)=NC(C)=[NH+]1	REAL300004404104	1	49	0.0	-65.69	404.39	7.54	-58.15
CC1=CC(N2CCC(NC(=O)C3(C(=O)[O-])CC4(CCC4)C3)CC2)=NC(C)=[NH+]1	REAL300004404105	1	55	0.0	-59.34	415.97	8.66	-50.68
CC1=CC(N2CCC(NC(=O)C3=CC=C(OCC(=O)[O-])C=C3)CC2)=NC(C)=[NH+]1	REAL300004404106	1	52	0.0	-69.07	415.84	8.25	-60.82
CC1=CC(N2CCC(NC(=O)CCSCC(=O)[O-])CC2)=NC(C)=[NH+]1	REAL300004404107	1	48	0.0	-67.03	394.66	7.14	-59.89
CC1=CC(N2CCC(NC(=O)C3=CC=C(C(=O)[O-])C=N3)CC2)=NC(C)=[NH+]1	REAL300004404108	1	47	0.0	-61.96	382.24	6.23	-55.73
CC1=CC(N2CCC(NC(=O)COCC(=O)[O-])CC2)=NC(C)=[NH+]1	REAL300004404109	1	45	0.0	-73.59	363.76	5.80	-67.79
CC1=CC(N2CCC(NC(=O)C3=CC(C(=O)[O-])=NN3C)CC2)=NC(C)=[NH+]1	REAL300004404110	1	48	0.0	-69.68	387.18	5.63	-64.05
CC1=CC(N2CCC(NC(=O)[C@H]3C[C@@H](C)[C@H](C(=O)[O-])O3)CC2)=NC(C)=[NH+]1	REAL300004404111	1	52	0.0	-75.87	407.09	7.46	-68.41
CC1=CC(N2CCC(NC(=O)C(C)(C)CCC(=O)[O-])CC2)=NC(C)=[NH+]1	REAL300004404112	1	53	0.0	-72.89	402.80	7.51	-65.38
CC1=CC(N2CCC(NC(=O)C3=CC=C(CC(=O)[O-])C=C3)CC2)=NC(C)=[NH+]1	REAL300004404113	1	51	0.0	-66.85	407.02	8.73	-58.12
CC1=CC(N2CCC(NC(=O)C3=CC=C(C=CC(=O)[O-])C=C3)CC2)=NC(C)=[NH+]1	REAL300004404114	1	52	0.0	-70.75	416.91	9.25	-61.50
CC1=CC(N2CCC(NC(=O)C=CC3=CC(C(=O)[O-])=CO3)CC2)=NC(C)=[NH+]1	REAL300004404115	1	49	0.0	-69.69	403.90	7.41	-62.28
CC1=CC(N2CCC(NC(=O)C3=CC=CC=C3CCC(=O)[O-])CC2)=NC(C)=[NH+]1	REAL300004404116	1	54	0.0	-74.65	419.83	9.50	-65.15
CC1=CC(N2CCC(NC(=O)COCC3=C(C(=O)[O-])N=CO3)CC2)=NC(C)=[NH+]1	REAL300004404117	1	51	0.0	-78.63	417.60	3.69	-74.94
CC1=CC(N2CCC(NC(=O)C=CC3=CC=C(C(=O)[O-])O3)CC2)=NC(C)=[NH+]1	REAL300004404118	1	49	0.0	-67.87	405.44	7.76	-60.11
CC1=CC(N2CCC(NC(=O)[C@H]3CC[C@@H](C(=O)[O-])C3)CC2)=NC(C)=[NH+]1	REAL300004404119	1	51	0.0	-74.42	392.21	7.54	-66.88
CC1=CC(N2CCC(NC(=O)C3=CC=C(C)C(C(=O)[O-])=C3)CC2)=NC(C)=[NH+]1	REAL300004404120	1	51	0.0	-77.26	400.82	8.50	-68.76
CC1=CC(N2CCC(NC(=O)C3=CN=CC(C(=O)[O-])=C3)CC2)=NC(C)=[NH+]1	REAL300004404121	1	47	0.0	-70.22	380.00	6.16	-64.06
CC1=CC(N2CCC(NC(=O)C3=CC(C(=O)[O-])=CN=C3C)CC2)=NC(C)=[NH+]1	REAL300004404122	1	50	0.0	-60.69	396.28	6.82	-53.87
CC1=CC(N2CCC(NC(=O)CN3C=CC(C(=O)[O-])=N3)CC2)=NC(C)=[NH+]1	REAL300004404123	1	48	0.0	-87.83	390.91	6.11	-81.72
CC1=CC(N2CCC(NC(=O)CCCN3C=CC(C(=O)[O-])=N3)CC2)=NC(C)=[NH+]1	REAL300004404124	1	54	0.0	-87.52	434.51	7.48	-80.04
CC1=CC(N2CCC(NC(=O)[C@H]3CC[C@H]3C(=O)[O-])CC2)=NC(C)=[NH+]1	REAL300004404125	1	48	0.0	-63.54	372.25	6.81	-56.73
CC1=CC(N2CCC(NC(=O)[C@H]3CC[C@@H](CCC(=O)[O-])O3)CC2)=NC(C)=[NH+]1	REAL300004404126	1	55	0.0	-76.22	428.43	7.87	-68.35
CC1=CC(N2CCC(NC(=O)CC[C@@H]3C[C@H](C(=O)[O-])CO3)CC2)=NC(C)=[NH+]1	REAL300004404127	1	55	0.0	-69.11	427.62	6.75	-62.36
CC1=CC(N2CCC(NC(=O)[C@H]3CC[C@H]3C(=O)[O-])CC2)=NC(C)=[NH+]1	REAL300004404128	1	48	0.0	-63.54	372.25	6.81	-56.73
CC1=CC(N2CCC(NC(=O)[C@H]3C[C@H]3C(=O)[O-])CC2)=NC(C)=[NH+]1	REAL300004404129	1	45	0.0	-74.97	358.65	6.44	-68.53
CC1=C(C(=O)NC2CCN(C3=NC(C)=[NH+]C(C)=C3)CC2)OC(C(=O)[O-])=C1	REAL300004404130	1	48	0.0	-62.28	389.07	7.03	-55.25
CC1=CC(N2CCC(NC(=O)[C@@H]3C4C=CC(CC4)[C@@H]3C(=O)[O-])CC2)=NC(C)=[NH+]1	REAL300004404131	1	56	0.0	-56.90	407.82	9.30	-47.60
CCC(C(=O)[O-])C(=O)NC1CCN(C2=CC(C)=[NH+]C(C)=N2)CC1	REAL300004404132	1	47	0.0	-60.90	369.62	6.40	-54.50
CC1=CC(N2CCC(NC(=O)C(C(=O)[O-])C(C)C)CC2)=NC(C)=[NH+]1	REAL300004404133	1	50	0.0	-59.57	385.69	6.96	-52.61
CC1=CC(N2CCC(NC(=O)[C@H]3CCCC[C@H]3C(=O)[O-])CC2)=NC(C)=[NH+]1	REAL300004404134	1	54	0.0	-71.01	398.22	8.71	-62.30
CC1=CC(N2CCC(NC(=O)[C@@H]3C[C@H]3C(=O)[O-])CC2)=NC(C)=[NH+]1	REAL300004404136	1	45	0.0	-67.54	361.24	6.47	-61.07
CC1=CC(N2CCC(NC(=O)C3(C(=O)[O-])CC3C3=CC=CC=C3)CC2)=NC(C)=[NH+]1	REAL300004404137	1	55	0.0	-56.52	424.83	9.78	-46.74
CC1=CC(N2CCC(NC(=O)C3CC4(CC4C(=O)[O-])C3)CC2)=NC(C)=[NH+]1	REAL300004404138	1	52	0.0	-73.90	407.19	8.30	-65.60
CC1=CC(N2CCC(NC(=O)[C@H]3C[C@@H](C(=O)[O-])C3)CC2)=NC(C)=[NH+]1	REAL300004404139	1	48	0.0	-72.60	376.62	6.94	-65.66
CC1=CC(N2CCC(NC(=O)[C@H]3C[C@]3(C(=O)[O-])C(C)C)CC2)=NC(C)=[NH+]1	REAL300004404140	1	54	0.0	-71.26	418.07	9.00	-62.26
CC1=CC(N2CCC(NC(=O)C3=CC(C(=O)[O-])=CC=C3C)CC2)=NC(C)=[NH+]1	REAL300004404141	1	51	0.0	-63.69	400.86	8.63	-55.06
CC1=CC(N2CCC(NC(=O)C3CC(C)(C(=O)[O-])C3)CC2)=NC(C)=[NH+]1	REAL300004404142	1	51	0.0	-74.08	395.00	7.39	-66.69
CC1=CC(N2CCC(NC(=O)C3=C(C(=O)[O-])SC=C3)CC2)=NC(C)=[NH+]1	REAL300004404143	1	45	0.0	-80.97	373.27	7.87	-73.10
CC1=CC(N2CCC(NC(=O)C3=CC(C(=O)[O-])=NN3)CC2)=NC(C)=[NH+]1	REAL300004404144	1	45	0.0	-73.06	368.70	4.38	-68.68
CC1=CC(N2CCC(NC(=O)C3=CN=CC(C(=O)[O-])=C3C)CC2)=NC(C)=[NH+]1	REAL300004404145	1	50	0.0	-68.20	390.51	6.73	-61.47
CCCC(C(=O)[O-])C(=O)NC1CCN(C2=CC(C)=[NH+]C(C)=N2)CC1	REAL300004404146	1	50	0.0	-61.32	391.12	7.18	-54.14
CC1=CC(N2CCC(NC(=O)C3=CC=C(C(=O)[O-])C=C3C)CC2)=NC(C)=[NH+]1	REAL300004404147	1	51	0.0	-69.62	400.86	8.63	-60.99
CC1=CC(N2CCC(NC(=O)C3=CC=C(C(=O)[O-])C=C3Cl)CC2)=NC(C)=[NH+]1	REAL300004404148	1	48	0.0	-67.87	397.31	8.46	-59.41
CC1=CC(N2CCC(NC(=O)C3CC4(CC(C(=O)[O-])C4)C3)CC2)=NC(C)=[NH+]1	REAL300004404149	1	55	0.0	-71.31	425.79	8.81	-62.50
CC1=CC(N2CCC(NC(=O)C3=CC=C(C(=O)[O-])N3C)CC2)=NC(C)=[NH+]1	REAL300004404151	1	49	0.0	-69.44	387.52	7.16	-62.28
CC1=CC(N2CCC(NC(=O)C3(C(=O)[O-])CC=CC3)CC2)=NC(C)=[NH+]1	REAL300004404152	1	49	0.0	-61.40	381.30	7.49	-53.91
CC1=CC(N2CCC(NC(=O)C3=CC=C(CCC(=O)[O-])C=C3)CC2)=NC(C)=[NH+]1	REAL300004404153	1	54	0.0	-68.34	428.41	9.53	-58.81
CC1=NNC(C(=O)NC2CCN(C3=NC(C)=[NH+]C(C)=C3)CC2)=C1C(=O)[O-]	REAL300004404154	1	48	0.0	-72.41	380.36	5.77	-66.64
CC1=CC(N2CCC(NC(=O)CC3(CC(=O)[O-])CC3)CC2)=NC(C)=[NH+]1	REAL300004404155	1	51	0.0	-66.09	396.39	7.69	-58.40
CC1=CC(N2CCC(NC(=O)C3CC4(C3)C(C(=O)[O-])C4(F)F)CC2)=NC(C)=[NH+]1	REAL300004404156	1	52	0.0	-68.60	418.91	8.45	-60.15
CC1=CC(N2CCC(NC(=O)C3=CSC(C(=O)[O-])=N3)CC2)=NC(C)=[NH+]1	REAL300004404157	1	44	0.0	-60.98	374.50	5.10	-55.88
COC(C(=O)[O-])C(=O)NC1CCN(C2=CC(C)=[NH+]C(C)=N2)CC1	REAL300004404158	1	45	0.0	-62.50	360.87	5.66	-56.84
CC1=CC(N2CCC(NC(=O)[C@@]3(C)C[C@H]3C(=O)[O-])CC2)=NC(C)=[NH+]1	REAL300004404159	1	48	0.0	-60.97	380.79	7.01	-53.96
CC1=C(C(=O)NC2CCN(C3=NC(C)=[NH+]C(C)=C3)CC2)C=C(C(=O)[O-])S1	REAL300004404160	1	48	0.0	-63.52	395.26	7.81	-55.71
CC1=CC(N2CCC(NC(=O)C3=C(F)C=CC(C(=O)[O-])=C3C)CC2)=NC(C)=[NH+]1	REAL300004404161	1	51	0.0	-63.34	408.76	8.25	-55.09
CC1=CC(N2CCC(NC(=O)CCC3=CC=CN=C3C(=O)[O-])CC2)=NC(C)=[NH+]1	REAL300004404162	1	53	0.0	-74.80	418.39	7.42	-67.38
CC1=CC(N2CCC(NC(=O)C34CC(C(=O)[O-])(C3)CO4)CC2)=NC(C)=[NH+]1	REAL300004404163	1	50	0.0	-64.43	395.15	5.52	-58.91
CC1=CC(N2CCC(NC(=O)C(C)C(=O)[O-])CC2)=NC(C)=[NH+]1	REAL300004404164	1	44	0.0	-70.96	345.84	6.59	-64.37
CC1=CC(N2CCC(NC(=O)/C=C/C3=CC=C(C(=O)[O-])C=C3)CC2)=NC(C)=[NH+]1	REAL300004404165	1	52	0.0	-73.06	419.35	9.15	-63.91
CC1=CC(N2CCC(NC(=O)C3(C(=O)[O-])CC3C)CC2)=NC(C)=[NH+]1	REAL300004404166	1	48	0.0	-55.58	371.29	7.08	-48.50
CC1=CC(N2CCC(NC(=O)C3(C(=O)[O-])CC4(CCC4)C3)CC2)=NC(C)=[NH+]1	REAL300004404167	1	55	0.0	-59.34	415.97	8.66	-50.68
CC1=CC(N2CCC(NC(=O)C3=C(C(=O)[O-])C=NN3C)CC2)=NC(C)=[NH+]1	REAL300004404168	1	48	0.0	-69.68	390.89	5.38	-64.30
CC1=CC(N2CCC(NC(=O)C3=CC4=C(N3)C(C(=O)[O-])=CS4)CC2)=NC(C)=[NH+]1	REAL300004404169	1	49	0.0	-65.08	410.00	6.97	-58.11
CC1=CC(N2CCC(NC(=O)C3=CC4=C(C=C(C(=O)[O-])S4)N3)CC2)=NC(C)=[NH+]1	REAL300004404170	1	49	0.0	-70.24	410.19	7.11	-63.13
CC1=CC(N2CCC(NC(=O)C3=CC4=C(N3)C(C(=O)[O-])=CO4)CC2)=NC(C)=[NH+]1	REAL300004404171	1	49	0.0	-65.04	401.36	6.11	-58.93
CC1=CC(N2CCC(NC(=O)C3=CC=CC(C(=O)[O-])=C3C)CC2)=NC(C)=[NH+]1	REAL300004404172	1	51	0.0	-74.85	394.98	8.52	-66.33
CC1=CC(N2CCC(NC(=O)C=CC3=CC=C(C(=O)[O-])N=C3)CC2)=NC(C)=[NH+]1	REAL300004404173	1	51	0.0	-74.85	415.13	7.37	-67.48
C=C1CCC1(C(=O)[O-])C(=O)NC1CCN(C2=CC(C)=[NH+]C(C)=N2)CC1	REAL300004404174	1	49	0.0	-60.23	386.74	7.25	-52.98
CC1=CC(N2CCC(NC(=O)C3=CC(C(=O)[O-])=CS3)CC2)=NC(C)=[NH+]1	REAL300004404175	1	45	0.0	-73.27	378.05	6.98	-66.29
CC1=CC(N2CCC(NC(=O)[C@@H]3[C@H]4CC[C@H](O4)[C@@H]3C(=O)[O-])CC2)=NC(C)=[NH+]1	REAL300004404176	1	53	0.0	-72.11	405.19	6.44	-65.67
CC1=CC(N2CCC(NC(=O)[C@@]3(C(C)C)C[C@H]3C(=O)[O-])CC2)=NC(C)=[NH+]1	REAL300004404177	1	54	0.0	-75.60	412.72	8.07	-67.53
CC1=CC(N2CCC(NC(=O)CC3=CC=C(C(=O)[O-])C=C3C)CC2)=NC(C)=[NH+]1	REAL300004404178	1	54	0.0	-79.62	426.20	9.09	-70.53
CC1=CC(N2CCC(NC(=O)CC3=CC(C(=O)[O-])=CS3)CC2)=NC(C)=[NH+]1	REAL300004404179	1	48	0.0	-75.66	401.05	7.76	-67.90
CC1=CC(N2CCC(NC(=O)CC3=CC=C(C(=O)[O-])C(F)=C3)CC2)=NC(C)=[NH+]1	REAL300004404180	1	51	0.0	-80.93	414.05	8.66	-72.27
CC1=CC(N2CCC(NC(=O)[C@H]3[C@@H](C(=O)[O-])C3(C)C)CC2)=NC(C)=[NH+]1	REAL300004404181	1	51	0.0	-69.44	391.51	7.49	-61.95
CC1=CC(N2CCC(NC(=O)C34CCC(C(=O)[O-])(CC3)CC4)CC2)=NC(C)=[NH+]1	REAL300004404182	1	58	0.0	-70.79	428.39	8.85	-61.94
CCC1CN(C(=O)C2=CC=C(C(=O)[O-])C=C2)CC[N@@H+]1CC1=CC=CC=C1	REAL300004404183	0	50	0.0	-76.88	376.13	11.64	-65.24
CCC1CN(C(=O)C2=CC=C(C(=O)[O-])C=C2)CC[N@H+]1CC1=CC=CC=C1	REAL300004404183	1	50	0.0	-74.20	381.22	11.42	-62.78
CCC1CN(C(=O)C2=CC=CC(OCC(=O)[O-])=C2)CC[N@@H+]1CC1=CC=CC=C1	REAL300004404184	0	54	0.0	-80.72	411.85	11.67	-69.05
CCC1CN(C(=O)C2=CC=CC(OCC(=O)[O-])=C2)CC[N@H+]1CC1=CC=CC=C1	REAL300004404184	1	54	0.0	-83.08	407.54	11.89	-71.19
CCC1CN(C(=O)C2=CC=CC(C(=O)[O-])=C2)CC[N@@H+]1CC1=CC=CC=C1	REAL300004404185	0	50	0.0	-83.01	380.77	11.38	-71.63
CCC1CN(C(=O)C2=CC=CC(C(=O)[O-])=C2)CC[N@H+]1CC1=CC=CC=C1	REAL300004404185	1	50	0.0	-87.16	375.74	11.61	-75.55
CCC1CN(C(=O)C2=CC=C(C(=O)[O-])S2)CC[N@@H+]1CC1=CC=CC=C1	REAL300004404186	1	47	0.0	-71.34	370.51	10.83	-60.51
CCC1CN(C(=O)C2=CC=C(C(=O)[O-])S2)CC[N@H+]1CC1=CC=CC=C1	REAL300004404186	1	47	0.0	-71.88	368.89	10.73	-61.15
CCC1CN(C(=O)C2=CC=CC(C(=O)[O-])=N2)CC[N@@H+]1CC1=CC=CC=C1	REAL300004404187	1	49	0.0	-57.45	373.61	10.71	-46.74
CCC1CN(C(=O)C2=CC=CC(C(=O)[O-])=N2)CC[N@H+]1CC1=CC=CC=C1	REAL300004404187	1	49	0.0	-57.36	373.45	10.66	-46.70
CCC1CN(C(=O)CCC2=CC=C(C(=O)[O-])C=C2)CC[N@@H+]1CC1=CC=CC=C1	REAL300004404188	0	56	0.0	-81.41	424.68	13.54	-67.87
CCC1CN(C(=O)CCC2=CC=C(C(=O)[O-])C=C2)CC[N@H+]1CC1=CC=CC=C1	REAL300004404188	1	56	0.0	-79.87	429.23	13.31	-66.56
CCC1CN(C(=O)C2=CC=NC(C(=O)[O-])=C2)CC[N@@H+]1CC1=CC=CC=C1	REAL300004404189	1	49	0.0	-85.69	376.21	9.63	-76.06
CCC1CN(C(=O)C2=CC=NC(C(=O)[O-])=C2)CC[N@H+]1CC1=CC=CC=C1	REAL300004404189	1	49	0.0	-85.31	377.34	9.66	-75.65
CCC1CN(C(=O)C=CC2=CC=C(C(=O)[O-])C=C2)CC[N@@H+]1CC1=CC=CC=C1	REAL300004404190	0	54	0.0	-80.22	416.13	12.96	-67.26
CCC1CN(C(=O)C=CC2=CC=C(C(=O)[O-])C=C2)CC[N@H+]1CC1=CC=CC=C1	REAL300004404190	1	54	0.0	-82.00	411.66	13.20	-68.80
CCC1CN(C(=O)C2=CC(C(=O)[O-])=CC([N+](=O)[O-])=C2)CC[N@@H+]1CC1=CC=CC=C1	REAL300004404191	1	52	0.0	-61.48	408.74	12.07	-49.41
CCC1CN(C(=O)C2=CC(C(=O)[O-])=CC([N+](=O)[O-])=C2)CC[N@H+]1CC1=CC=CC=C1	REAL300004404191	1	52	0.0	-74.98	408.89	12.07	-62.91
CCC1CN(C(=O)C2=CC(C(=O)[O-])=CC([N+](=O)[O-])=C2)CC[N@@H+]1CC1=CC=CC=C1	REAL300004404192	1	52	0.0	-61.48	408.74	12.07	-49.41
CCC1CN(C(=O)C2=CC(C(=O)[O-])=CC([N+](=O)[O-])=C2)CC[N@H+]1CC1=CC=CC=C1	REAL300004404192	1	52	0.0	-74.98	408.89	12.07	-62.91
CCC1CN(C(=O)C2=CC=C(C(=O)[O-])O2)CC[N@@H+]1CC1=CC=CC=C1	REAL300004404193	1	47	0.0	-62.99	361.76	10.31	-52.68
CCC1CN(C(=O)C2=CC=C(C(=O)[O-])O2)CC[N@H+]1CC1=CC=CC=C1	REAL300004404193	1	47	0.0	-59.72	366.34	10.09	-49.63
CCC1CN(C(=O)CCC2=CC=CC=C2C(=O)[O-])CC[N@@H+]1CC1=CC=CC=C1	REAL300004404194	0	56	0.0	-69.10	416.12	13.28	-55.82
CCC1CN(C(=O)CCC2=CC=CC=C2C(=O)[O-])CC[N@H+]1CC1=CC=CC=C1	REAL300004404194	1	56	0.0	-70.39	420.34	13.04	-57.35
CCC1CN(C(=O)CC2=CC=CC(C(=O)[O-])=C2)CC[N@@H+]1CC1=CC=CC=C1	REAL300004404195	0	53	0.0	-88.19	403.45	12.71	-75.48
CCC1CN(C(=O)CC2=CC=CC(C(=O)[O-])=C2)CC[N@H+]1CC1=CC=CC=C1	REAL300004404195	1	53	0.0	-85.34	402.91	12.69	-72.65
CCC1CN(C(=O)C2(C(=O)[O-])CC2)CC[N@@H+]1CC1=CC=CC=C1	REAL300004404196	0	47	0.0	-54.28	346.58	10.06	-44.22
CCC1CN(C(=O)C2(C(=O)[O-])CC2)CC[N@H+]1CC1=CC=CC=C1	REAL300004404196	1	47	0.0	-57.83	349.91	10.17	-47.66
CCC1CN(C(=O)C2(C(=O)[O-])CC2)CC[N@@H+]1CC1=CC=CC=C1	REAL300004404197	0	47	0.0	-54.28	346.58	10.06	-44.22
CCC1CN(C(=O)C2(C(=O)[O-])CC2)CC[N@H+]1CC1=CC=CC=C1	REAL300004404197	1	47	0.0	-57.83	349.91	10.17	-47.66
CCC1CN(C(=O)C2CCCC(C(=O)[O-])C2)CC[N@@H+]1CC1=CC=CC=C1	REAL300004404198	0	56	0.0	-82.89	408.50	11.89	-71.00
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CC1=C(C(=O)[O-])C=NC=C1C(=O)N1CCC([N@@H+]2CCC(O)C2)C1	REAL300004404769	0	44	0.0	-76.38	339.48	3.81	-72.57
CC1=C(C(=O)[O-])C=NC=C1C(=O)N1CCC([N@H+]2CCC(O)C2)C1	REAL300004404769	1	44	0.0	-75.07	339.37	3.84	-71.23
CC1=CC(C(=O)[O-])=CC=C1C(=O)N1CCC([N@@H+]2CCC(O)C2)C1	REAL300004404770	0	45	0.0	-77.40	349.74	5.75	-71.65
CC1=CC(C(=O)[O-])=CC=C1C(=O)N1CCC([N@H+]2CCC(O)C2)C1	REAL300004404770	1	45	0.0	-77.10	350.07	5.79	-71.31
O=C([O-])C1=CC=C(C(=O)N2CCC([N@@H+]3CCC(O)C3)C2)C(Cl)=C1	REAL300004404771	0	42	0.0	-76.30	346.23	5.64	-70.66
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O=C([O-])C1CC2(C1)CC(C(=O)N1CCC([N@H+]3CCC(O)C3)C1)C2	REAL300004404772	1	49	0.0	-78.75	372.75	6.25	-72.50
COC1=CC(C(=O)[O-])=NC(C(=O)N2CCC([N@@H+]3CCC(O)C3)C2)=C1	REAL300004404773	0	45	0.0	-63.16	358.05	3.46	-59.70
COC1=CC(C(=O)[O-])=NC(C(=O)N2CCC([N@H+]3CCC(O)C3)C2)=C1	REAL300004404773	1	45	0.0	-62.57	358.02	3.50	-59.07
CN1C(C(=O)[O-])=CC=C1C(=O)N1CCC([N@@H+]2CCC(O)C2)C1	REAL300004404774	0	43	0.0	-79.59	330.45	4.34	-75.25
CN1C(C(=O)[O-])=CC=C1C(=O)N1CCC([N@H+]2CCC(O)C2)C1	REAL300004404774	1	43	0.0	-78.31	330.27	4.37	-73.94
O=C([O-])CCC1=CC=C(C(=O)N2CCC([N@@H+]3CCC(O)C3)C2)C=C1	REAL300004404775	0	48	0.0	-76.82	371.20	6.62	-70.20
O=C([O-])CCC1=CC=C(C(=O)N2CCC([N@H+]3CCC(O)C3)C2)C=C1	REAL300004404775	1	48	0.0	-77.53	371.17	6.62	-70.91
CC1=NNC(C(=O)N2CCC([N@@H+]3CCC(O)C3)C2)=C1C(=O)[O-]	REAL300004404776	0	42	0.0	-82.61	324.11	3.33	-79.28
CC1=NNC(C(=O)N2CCC([N@H+]3CCC(O)C3)C2)=C1C(=O)[O-]	REAL300004404776	1	42	0.0	-80.50	324.01	3.37	-77.13
CC1=C(C(=O)[O-])C(C(=O)N2CCC([N@@H+]3CCC(O)C3)C2)=NN1	REAL300004404776	1	42	0.0	-80.25	328.79	3.60	-76.65
CC1=C(C(=O)[O-])C(C(=O)N2CCC([N@H+]3CCC(O)C3)C2)=NN1	REAL300004404776	1	42	0.0	-78.80	329.02	3.61	-75.19
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CC1=C(C(=O)N2CCC([N@@H+]3CCC(O)C3)C2)C=C(C(=O)[O-])S1	REAL300004404779	0	42	0.0	-68.16	337.26	4.92	-63.24
CC1=C(C(=O)N2CCC([N@H+]3CCC(O)C3)C2)C=C(C(=O)[O-])S1	REAL300004404779	1	42	0.0	-67.55	336.78	4.94	-62.61
O=C([O-])C1=CC2=C(S1)SC(C(=O)N1CCC([N@@H+]3CCC(O)C3)C1)=C2	REAL300004404780	0	42	0.0	-82.21	357.71	5.75	-76.46
O=C([O-])C1=CC2=C(S1)SC(C(=O)N1CCC([N@H+]3CCC(O)C3)C1)=C2	REAL300004404780	1	42	0.0	-80.37	357.93	5.77	-74.60
COC1=CC(C(=O)[O-])=C(Cl)C(C(=O)N2CCC([N@@H+]3CCC(O)C3)C2)=C1	REAL300004404781	0	46	0.0	-79.28	371.80	4.78	-74.50
COC1=CC(C(=O)[O-])=C(Cl)C(C(=O)N2CCC([N@H+]3CCC(O)C3)C2)=C1	REAL300004404781	1	46	0.0	-78.39	371.39	4.83	-73.56
CC1=C(C(=O)[O-])C=CC(F)=C1C(=O)N1CCC([N@@H+]2CCC(O)C2)C1	REAL300004404782	0	45	0.0	-68.71	358.00	5.81	-62.90
CC1=C(C(=O)[O-])C=CC(F)=C1C(=O)N1CCC([N@H+]2CCC(O)C2)C1	REAL300004404782	1	45	0.0	-69.62	361.87	5.89	-63.73
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O=C([O-])C1=NC=CC=C1CCC(=O)N1CCC([N@H+]2CCC(O)C2)C1	REAL300004404784	1	47	0.0	-78.98	367.36	5.02	-73.96
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O=C([O-])C12CC(C(=O)N3CCC([N@H+]4CCC(O)C4)C3)(C1)OC2	REAL300004404785	1	44	0.0	-70.30	340.49	3.32	-66.98
O=C([O-])C1=CC=C(/C=C/C(=O)N2CCC([N@@H+]3CCC(O)C3)C2)C=C1	REAL300004404786	0	46	0.0	-79.94	367.84	6.68	-73.26
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O=C([O-])C1=CC2=C(C=C(C(=O)N3CCC([N@H+]4CCC(O)C4)C3)N2)S1	REAL300004404790	1	43	0.0	-78.93	353.70	4.78	-74.15
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CC1=C(C(=O)[O-])C=CC=C1C(=O)N1CCC([N@@H+]2CCC(O)C2)C1	REAL300004404792	0	45	0.0	-81.81	344.65	5.65	-76.16
CC1=C(C(=O)[O-])C=CC=C1C(=O)N1CCC([N@H+]2CCC(O)C2)C1	REAL300004404792	1	45	0.0	-78.61	345.55	5.65	-72.96
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O=C([O-])C1=CSC(C(=O)N2CCC([N@H+]3CCC(O)C3)C2)=C1	REAL300004404794	1	39	0.0	-85.47	321.12	4.23	-81.24
O=C([O-])[C@H]1[C@@H]2CC[C@@H](O2)[C@H]1C(=O)N1CCC([N@@H+]2CCC(O)C2)C1	REAL300004404795	0	47	0.0	-69.78	352.63	4.04	-65.74
O=C([O-])[C@H]1[C@@H]2CC[C@@H](O2)[C@H]1C(=O)N1CCC([N@H+]2CCC(O)C2)C1	REAL300004404795	1	47	0.0	-70.26	351.00	3.86	-66.40
O=C([O-])C1=CC=CC2=C(C(=O)N3CCC([N@@H+]4CCC(O)C4)C3)C=CC=C12	REAL300004404796	0	48	0.0	-82.86	370.58	7.21	-75.65
O=C([O-])C1=CC=CC2=C(C(=O)N3CCC([N@H+]4CCC(O)C4)C3)C=CC=C12	REAL300004404796	1	48	0.0	-81.79	370.49	7.25	-74.54
CC(C)[C@]1(C(=O)N2CCC([N@@H+]3CCC(O)C3)C2)C[C@H]1C(=O)[O-]	REAL300004404797	0	48	0.0	-76.15	354.58	5.19	-70.96
CC(C)[C@]1(C(=O)N2CCC([N@H+]3CCC(O)C3)C2)C[C@H]1C(=O)[O-]	REAL300004404797	1	48	0.0	-67.39	356.31	5.22	-62.17
CC1=CC(C(=O)[O-])=CC=C1CC(=O)N1CCC([N@@H+]2CCC(O)C2)C1	REAL300004404798	0	48	0.0	-89.54	375.08	6.69	-82.85
CC1=CC(C(=O)[O-])=CC=C1CC(=O)N1CCC([N@H+]2CCC(O)C2)C1	REAL300004404798	1	48	0.0	-88.60	375.47	6.74	-81.86
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O=C([O-])C1=C2CCCCC2=C(C(=O)N2CCC([N@@H+]3CCC(O)C3)C2)S1	REAL300004404801	0	49	0.0	-74.59	376.99	6.72	-67.87
O=C([O-])C1=C2CCCCC2=C(C(=O)N2CCC([N@H+]3CCC(O)C3)C2)S1	REAL300004404801	1	49	0.0	-72.54	377.13	6.73	-65.81
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CC1=NC2=CC=CC=C2N1C1CCN(C(=O)C[N@@H+]2CCCC(C(=O)[O-])C2)CC1	REAL300004405060	0	56	0.0	-57.18	414.77	11.39	-45.79
CC1=NC2=CC=CC=C2N1C1CCN(C(=O)C[N@H+]2CCCC(C(=O)[O-])C2)CC1	REAL300004405060	1	56	0.0	-53.72	407.29	10.92	-42.80
CCC1=NC2=CC=CC=C2N1C1CCN(C(=O)C[N@@H+]2CCCC(C(=O)[O-])C2)CC1	REAL300004405168	0	59	0.0	-57.01	435.99	11.98	-45.03
CCC1=NC2=CC=CC=C2N1C1CCN(C(=O)C[N@H+]2CCCC(C(=O)[O-])C2)CC1	REAL300004405168	1	59	0.0	-53.73	428.54	11.52	-42.21
CC1(C2=CC=C(Cl)C=C2)CCN(C(=O)C[N@@H+]2CCCC(C(=O)[O-])C2)CC1	REAL300004405277	0	53	0.0	-49.20	397.77	11.57	-37.63
CC1(C2=CC=C(Cl)C=C2)CCN(C(=O)C[N@H+]2CCCC(C(=O)[O-])C2)CC1	REAL300004405277	1	53	0.0	-45.88	390.29	11.11	-34.77
O=C([O-])C1CCC[N@@H+](CC(=O)N2CCN(CC3=CC=C(O)C=C3)CC2)C1	REAL300004405403	0	53	0.0	-48.46	397.96	5.68	-42.78
O=C([O-])C1CCC[N@H+](CC(=O)N2CCN(CC3=CC=C(O)C=C3)CC2)C1	REAL300004405403	1	53	0.0	-45.81	390.48	5.23	-40.58
O=C([O-])C1CCC[N@H+](CC(=O)N2CCCC(C3=CC=CC=N3)C2)C1	REAL300004405530	0	49	0.0	-47.04	359.14	8.64	-38.40
O=C([O-])C1CCC[N@@H+](CC(=O)N2CCCC(C3=CC=CC=N3)C2)C1	REAL300004405530	1	49	0.0	-50.46	366.60	9.11	-41.35
NS(=O)(=O)CC1CCCN(C(=O)C[N@@H+]2CCCC(C(=O)[O-])C2)C1	REAL300004405655	0	48	0.0	-57.63	366.23	3.20	-54.43
NS(=O)(=O)CC1CCCN(C(=O)C[N@H+]2CCCC(C(=O)[O-])C2)C1	REAL300004405655	1	48	0.0	-54.54	359.67	2.71	-51.83
O=C([O-])C1CCC[N@H+](CC(=O)NCC2=CSC(C3=CC=CO3)=N2)C1	REAL300004405784	0	43	0.0	-52.45	364.07	6.24	-46.21
O=C([O-])C1CCC[N@@H+](CC(=O)NCC2=CSC(C3=CC=CO3)=N2)C1	REAL300004405784	1	43	0.0	-51.16	364.18	6.22	-44.94
O=C([O-])COC1=CC=CC(C(=O)NCC2(O)CC[NH2+]CC2)=C1	REAL300004405836	0	42	0.0	-89.94	332.80	2.51	-87.43
O=C([O-])C1=C(CSC2=CC=CC=C2C(=O)NCC2(O)CC[NH2+]CC2)OC=C1	REAL300004405837	0	49	0.0	-95.33	398.01	5.26	-90.07
CC(SC1=CC=CC=C1C(=O)NCC1(O)CC[NH2+]CC1)C(=O)[O-]	REAL300004405838	0	45	0.0	-91.87	354.29	4.00	-87.87
CCOC1=CC(C(=O)NCC2(O)CC[NH2+]CC2)=CC=C1OCC(=O)[O-]	REAL300004405839	0	49	0.0	-86.87	383.80	3.19	-83.68
O=C([O-])C1=CC=C(CCC(=O)NCC2(O)CC[NH2+]CC2)C=C1	REAL300004405840	0	44	0.0	-85.37	347.79	3.73	-81.64
O=C([O-])C1=CC=C(C=CC(=O)NCC2(O)CC[NH2+]CC2)C=C1	REAL300004405841	0	42	0.0	-85.45	336.25	3.42	-82.03
O=C([O-])C1=CC=C(S(=O)(=O)NCC(=O)NCC2(O)CC[NH2+]CC2)C=C1	REAL300004405842	0	46	0.0	-82.55	380.45	-1.38	-83.93
O=C([O-])C1=CC(C(=O)NCC2(O)CC[NH2+]CC2)=CC([N+](=O)[O-])=C1	REAL300004405843	0	40	0.0	-82.84	329.89	2.90	-79.94
O=C([O-])C1=CC(C(=O)NCC2(O)CC[NH2+]CC2)=CC([N+](=O)[O-])=C1	REAL300004405844	0	40	0.0	-82.84	329.89	2.90	-79.94
CC1=C(C(=O)[O-])C=NN1C1=CC=C(C(=O)NCC2(O)CC[NH2+]CC2)C=C1	REAL300004405845	0	48	0.0	-87.36	376.73	3.80	-83.56
O=C([O-])C1=NN(C2=CC=CC=C2)C(C(=O)NCC2(O)CC[NH2+]CC2)=C1	REAL300004405846	0	45	0.0	-81.03	359.52	3.36	-77.67
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CC1CC[N@@H+](CCOC2=CC=C(NC(=O)CC3=CC=C(C(=O)[O-])C=C3)C=C2)C1	REAL300004405905	1	54	0.0	-86.51	425.44	11.29	-75.22
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CC1CC[N@@H+](CCOC2=CC=C(NC(=O)CN3C=C(C(=O)[O-])N=N3)C=C2)C1	REAL300004405906	1	50	0.0	-88.37	403.02	7.29	-81.08
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O=C([O-])C1CCC[N@H+](CC(=O)NCCC2=CC=CC(OCC(F)(F)F)=C2)C1	REAL300004408195	0	50	0.0	-49.38	401.02	8.42	-40.96
O=C([O-])C1CCC[N@@H+](CC(=O)NCCC2=CC=CC(OCC(F)(F)F)=C2)C1	REAL300004408195	1	50	0.0	-53.23	402.93	8.86	-44.37
O=C([O-])C1CCC[N@H+](CC(=O)N2CCC3=CC=C(C4=CC=CC=C4)C=C3C2)C1	REAL300004408314	0	54	0.0	-50.83	407.35	13.06	-37.77
O=C([O-])C1CCC[N@@H+](CC(=O)N2CCC3=CC=C(C4=CC=CC=C4)C=C3C2)C1	REAL300004408314	1	54	0.0	-49.65	407.44	13.05	-36.60
O=C([O-])C1CCC[N@@H+](CC(=O)N(CCO)C2CCSCC2)C1	REAL300004408424	0	48	0.0	-49.64	360.23	6.27	-43.37
O=C([O-])C1CCC[N@H+](CC(=O)N(CCO)C2CCSCC2)C1	REAL300004408424	1	48	0.0	-47.42	351.87	6.56	-40.86
CC(C)N(C)C1=CC=CC=C1NC(=O)C[N@@H+]1CCCC(C(=O)[O-])C1	REAL300004408526	0	51	0.0	-44.70	374.13	7.89	-36.81
CC(C)N(C)C1=CC=CC=C1NC(=O)C[N@H+]1CCCC(C(=O)[O-])C1	REAL300004408526	1	51	0.0	-46.17	374.11	8.41	-37.76
O=C([O-])C1CCC[N@H+](CC(=O)NC2CCC(C3=CC=CC=C3F)C2)C1	REAL300004408641	0	50	0.0	-51.07	376.28	10.08	-40.99
O=C([O-])C1CCC[N@@H+](CC(=O)NC2CCC(C3=CC=CC=C3F)C2)C1	REAL300004408641	1	50	0.0	-50.51	383.15	10.00	-40.51
CC1=C(Br)CN(C(=O)C[N@@H+]2CCCC(C(=O)[O-])C2)CC1	REAL300004408771	1	41	0.0	-45.97	325.85	8.59	-37.38
CC1=C(Br)CN(C(=O)C[N@H+]2CCCC(C(=O)[O-])C2)CC1	REAL300004408771	1	41	0.0	-46.84	324.77	8.59	-38.25
CNS(=O)(=O)NC1=CC=C(NC(=O)C[N@@H+]2CCCC(C(=O)[O-])C2)C=C1	REAL300004408901	0	47	0.0	-56.85	373.83	2.86	-53.99
CNS(=O)(=O)NC1=CC=C(NC(=O)C[N@H+]2CCCC(C(=O)[O-])C2)C=C1	REAL300004408901	1	47	0.0	-59.48	380.18	2.82	-56.66
CC1(C2=CC=C(CNC(=O)C[N@@H+]3CCCC(C(=O)[O-])C3)C=C2)NC(=O)NC1=O	REAL300004409024	0	52	0.0	-52.21	406.41	4.43	-47.78
CC1(C2=CC=C(CNC(=O)C[N@H+]3CCCC(C(=O)[O-])C3)C=C2)NC(=O)NC1=O	REAL300004409024	1	52	0.0	-54.16	412.60	4.45	-49.71
C[N@@H+]1CCN(C(=O)C2=CC=CC(OCC(=O)[O-])=C2)CC1(C)C	REAL300004409097	0	44	0.0	-81.86	329.19	8.10	-73.76
C[N@H+]1CCN(C(=O)C2=CC=CC(OCC(=O)[O-])=C2)CC1(C)C	REAL300004409097	1	44	0.0	-65.06	331.04	8.15	-56.91
C[N@@H+]1CCN(C(=O)C2CCCN2S(=O)(=O)C2=CC=C(C(=O)[O-])O2)CC1(C)C	REAL300004409098	0	52	0.0	-80.06	402.27	6.47	-73.59
C[N@H+]1CCN(C(=O)C2CCCN2S(=O)(=O)C2=CC=C(C(=O)[O-])O2)CC1(C)C	REAL300004409098	1	52	0.0	-74.97	404.47	6.23	-68.74
C[N@@H+]1CCN(C(=O)C2=CC=CC=C2SCC2=C(C(=O)[O-])C=CO2)CC1(C)C	REAL300004409099	1	51	0.0	-74.78	399.91	10.90	-63.88
C[N@H+]1CCN(C(=O)C2=CC=CC=C2SCC2=C(C(=O)[O-])C=CO2)CC1(C)C	REAL300004409099	1	51	0.0	-86.76	398.62	10.86	-75.90
CC(SC1=CC=CC=C1C(=O)N1CC[N@H+](C)C(C)(C)C1)C(=O)[O-]	REAL300004409100	1	47	0.0	-74.48	355.67	9.59	-64.89
CC(SC1=CC=CC=C1C(=O)N1CC[N@@H+](C)C(C)(C)C1)C(=O)[O-]	REAL300004409100	1	47	0.0	-78.31	355.01	9.62	-68.69
CCOC1=CC(C(=O)N2CC[N@H+](C)C(C)(C)C2)=CC=C1OCC(=O)[O-]	REAL300004409101	0	51	0.0	-79.90	382.00	8.82	-71.08
CCOC1=CC(C(=O)N2CC[N@@H+](C)C(C)(C)C2)=CC=C1OCC(=O)[O-]	REAL300004409101	1	51	0.0	-79.75	380.23	8.78	-70.97
C[N@@H+]1CCN(C(=O)CCC2=CC=C(C(=O)[O-])C=C2)CC1(C)C	REAL300004409102	0	46	0.0	-78.67	345.86	9.72	-68.95
C[N@H+]1CCN(C(=O)CCC2=CC=C(C(=O)[O-])C=C2)CC1(C)C	REAL300004409102	1	46	0.0	-78.70	345.81	9.70	-69.00
C[N@@H+]1CCN(C(=O)C=CC2=CC=C(C(=O)[O-])C=C2)CC1(C)C	REAL300004409103	0	44	0.0	-78.30	333.12	9.38	-68.92
C[N@H+]1CCN(C(=O)C=CC2=CC=C(C(=O)[O-])C=C2)CC1(C)C	REAL300004409103	1	44	0.0	-78.35	333.18	9.37	-68.98
C[N@@H+]1CCN(C(=O)CNS(=O)(=O)C2=CC=C(C(=O)[O-])C=C2)CC1(C)C	REAL300004409104	0	48	0.0	-77.69	378.51	4.56	-73.13
C[N@H+]1CCN(C(=O)CNS(=O)(=O)C2=CC=C(C(=O)[O-])C=C2)CC1(C)C	REAL300004409104	1	48	0.0	-76.31	378.47	4.54	-71.77
C[N@@H+]1CCN(C(=O)C2=CC(C(=O)[O-])=CC([N+](=O)[O-])=C2)CC1(C)C	REAL300004409105	1	42	0.0	-74.51	327.29	8.51	-66.00
C[N@H+]1CCN(C(=O)C2=CC(C(=O)[O-])=CC([N+](=O)[O-])=C2)CC1(C)C	REAL300004409105	1	42	0.0	-60.95	328.06	8.52	-52.43
CC1=NN(C2=CC=C(C(=O)N3CC[N@@H+](C)C(C)(C)C3)C=C2)C(C)=C1CCC(=O)[O-]	REAL300004409106	0	59	0.0	-78.28	438.83	11.52	-66.76
CC1=NN(C2=CC=C(C(=O)N3CC[N@H+](C)C(C)(C)C3)C=C2)C(C)=C1CCC(=O)[O-]	REAL300004409106	1	59	0.0	-80.17	438.28	11.48	-68.69
C[N@@H+]1CCN(C(=O)C2=CC(C(=O)[O-])=CC([N+](=O)[O-])=C2)CC1(C)C	REAL300004409107	1	42	0.0	-74.51	327.29	8.51	-66.00
C[N@H+]1CCN(C(=O)C2=CC(C(=O)[O-])=CC([N+](=O)[O-])=C2)CC1(C)C	REAL300004409107	1	42	0.0	-60.95	328.06	8.52	-52.43
CC1=C(C(=O)[O-])C=NN1C1=CC=C(C(=O)N2CC[N@@H+](C)C(C)(C)C2)C=C1	REAL300004409108	0	50	0.0	-78.75	375.01	9.43	-69.32
CC1=C(C(=O)[O-])C=NN1C1=CC=C(C(=O)N2CC[N@H+](C)C(C)(C)C2)C=C1	REAL300004409108	1	50	0.0	-78.83	374.72	9.41	-69.42
C[N@@H+]1CCN(C(=O)C2=CC(C(=O)[O-])=NN2C2=CC=CC=C2)CC1(C)C	REAL300004409109	1	47	0.0	-72.00	354.28	8.98	-63.02
C[N@H+]1CCN(C(=O)C2=CC(C(=O)[O-])=NN2C2=CC=CC=C2)CC1(C)C	REAL300004409109	1	47	0.0	-73.57	354.65	8.81	-64.76
C[N@@H+]1CCN(C(=O)CCC2=CC=CC=C2C(=O)[O-])CC1(C)C	REAL300004409110	0	46	0.0	-67.85	337.23	9.45	-58.40
C[N@H+]1CCN(C(=O)CCC2=CC=CC=C2C(=O)[O-])CC1(C)C	REAL300004409110	1	46	0.0	-66.89	336.91	9.46	-57.43
CC1=CC(C(=O)N2CC[N@@H+](C)C(C)(C)C2)=CC(C)=C1OCC(=O)[O-]	REAL300004409111	0	50	0.0	-76.31	374.10	9.66	-66.65
CC1=CC(C(=O)N2CC[N@H+](C)C(C)(C)C2)=CC(C)=C1OCC(=O)[O-]	REAL300004409111	1	50	0.0	-76.10	372.76	9.61	-66.49
C[N@@H+]1CCN(C(=O)C2=CC(Br)=CC(C(=O)[O-])=C2)CC1(C)C	REAL300004409112	1	40	0.0	-59.02	320.44	8.44	-50.58
C[N@H+]1CCN(C(=O)C2=CC(Br)=CC(C(=O)[O-])=C2)CC1(C)C	REAL300004409112	1	40	0.0	-60.02	321.19	8.46	-51.56
C[N@@H+]1CCN(C(=O)C2=CC=CC=C2C2=CC=CC=C2C(=O)[O-])CC1(C)C	REAL300004409113	0	50	0.0	-81.65	367.89	11.77	-69.88
C[N@H+]1CCN(C(=O)C2=CC=CC=C2C2=CC=CC=C2C(=O)[O-])CC1(C)C	REAL300004409113	1	50	0.0	-79.72	367.79	11.76	-67.96
C[N@@H+]1CCN(C(=O)C23CCC(C(=O)[O-])(CC2)CC3)CC1(C)C	REAL300004409114	1	50	0.0	-77.61	334.83	8.53	-69.08
C[N@H+]1CCN(C(=O)C23CCC(C(=O)[O-])(CC2)CC3)CC1(C)C	REAL300004409114	1	50	0.0	-77.69	334.83	8.51	-69.18
C[N@@H+]1CCN(C(=O)C2=CC=NC3=C(C(=O)[O-])C=NN32)CC1(C)C	REAL300004409115	1	42	0.0	-87.34	327.88	6.87	-80.47
C[N@H+]1CCN(C(=O)C2=CC=NC3=C(C(=O)[O-])C=NN32)CC1(C)C	REAL300004409115	1	42	0.0	-90.06	327.37	6.88	-83.18
C[N@@H+]1CCN(C(=O)C2=C(CC(=O)[O-])C3=CC=CC=C3N2)CC1(C)C	REAL300004409116	1	47	0.0	-75.34	356.75	8.56	-66.78
C[N@H+]1CCN(C(=O)C2=C(CC(=O)[O-])C3=CC=CC=C3N2)CC1(C)C	REAL300004409116	1	47	0.0	-76.07	356.11	8.52	-67.55
C[N@@H+]1CCN(C(=O)CC2CCCC3=CC=C(C(=O)[O-])C=C32)CC1(C)C	REAL300004409117	0	53	0.0	-71.53	378.61	11.08	-60.45
C[N@H+]1CCN(C(=O)CC2CCCC3=CC=C(C(=O)[O-])C=C32)CC1(C)C	REAL300004409117	1	53	0.0	-69.08	378.60	11.12	-57.96
C[N@@H+]1CCN(C(=O)C2=CC=C(OCC(=O)[O-])C=C2)CC1(C)C	REAL300004409118	0	44	0.0	-73.24	331.03	8.16	-65.08
C[N@H+]1CCN(C(=O)C2=CC=C(OCC(=O)[O-])C=C2)CC1(C)C	REAL300004409118	1	44	0.0	-73.34	330.79	8.14	-65.20
C[N@@H+]1CCN(C(=O)C2CC(C(=O)[O-])=NN2C2=CC=CC=C2)CC1(C)C	REAL300004409119	0	49	0.0	-84.59	366.45	8.69	-75.90
C[N@H+]1CCN(C(=O)C2CC(C(=O)[O-])=NN2C2=CC=CC=C2)CC1(C)C	REAL300004409119	1	49	0.0	-85.96	367.34	8.70	-77.26
C[N@@H+]1CCN(C(=O)C2=CC=C(C=CC(=O)[O-])C=C2)CC1(C)C	REAL300004409120	0	44	0.0	-75.47	332.12	9.17	-66.30
C[N@H+]1CCN(C(=O)C2=CC=C(C=CC(=O)[O-])C=C2)CC1(C)C	REAL300004409120	1	44	0.0	-78.07	331.87	9.15	-68.92
C[N@@H+]1CCN(C(=O)C2=CC=CC=C2CCC(=O)[O-])CC1(C)C	REAL300004409121	0	46	0.0	-75.82	336.83	9.25	-66.57
C[N@H+]1CCN(C(=O)C2=CC=CC=C2CCC(=O)[O-])CC1(C)C	REAL300004409121	1	46	0.0	-78.81	337.46	9.37	-69.44
C[N@@H+]1CCN(C(=O)COCC2=C(C(=O)[O-])N=CO2)CC1(C)C	REAL300004409122	0	43	0.0	-84.26	332.58	3.99	-80.27
C[N@H+]1CCN(C(=O)COCC2=C(C(=O)[O-])N=CO2)CC1(C)C	REAL300004409122	1	43	0.0	-85.83	332.51	3.97	-81.86
C[N@@H+]1CCN(C(=O)CCCN2C=CC(C(=O)[O-])=N2)CC1(C)C	REAL300004409123	0	46	0.0	-97.32	349.48	7.77	-89.55
C[N@H+]1CCN(C(=O)CCCN2C=CC(C(=O)[O-])=N2)CC1(C)C	REAL300004409123	1	46	0.0	-96.34	349.43	7.75	-88.59
C[N@@H+]1CCN(C(=O)[C@@H]2C3C=CC(CC3)[C@@H]2C(=O)[O-])CC1(C)C	REAL300004409124	0	48	0.0	-70.28	322.52	9.39	-60.89
C[N@H+]1CCN(C(=O)[C@@H]2C3C=CC(CC3)[C@@H]2C(=O)[O-])CC1(C)C	REAL300004409124	1	48	0.0	-60.58	322.05	9.41	-51.17
C[N@@H+]1CCN(C(=O)C2(C(=O)[O-])CC2C2=CC=CC=C2)CC1(C)C	REAL300004409125	0	47	0.0	-62.20	346.46	9.79	-52.41
C[N@H+]1CCN(C(=O)C2(C(=O)[O-])CC2C2=CC=CC=C2)CC1(C)C	REAL300004409125	1	47	0.0	-62.81	346.32	9.82	-52.99
C[N@@H+]1CCN(C(=O)C2=C(CC(=O)[O-])C3=CC=CC=C3N2)CC1(C)C	REAL300004409126	1	47	0.0	-75.34	356.75	8.56	-66.78
C[N@H+]1CCN(C(=O)C2=C(CC(=O)[O-])C3=CC=CC=C3N2)CC1(C)C	REAL300004409126	1	47	0.0	-76.07	356.11	8.52	-67.55
C[N@@H+]1CCN(C(=O)CN2C=C(C(=O)[O-])C3=CC=CC=C32)CC1(C)C	REAL300004409127	0	47	0.0	-97.93	357.82	10.30	-87.63
C[N@H+]1CCN(C(=O)CN2C=C(C(=O)[O-])C3=CC=CC=C32)CC1(C)C	REAL300004409127	1	47	0.0	-96.28	357.77	10.28	-86.00
C[N@@H+]1CCN(C(=O)C2=CC=C(C(=O)[O-])C=C2Cl)CC1(C)C	REAL300004409128	1	40	0.0	-71.40	314.71	8.34	-63.06
C[N@H+]1CCN(C(=O)C2=CC=C(C(=O)[O-])C=C2Cl)CC1(C)C	REAL300004409128	1	40	0.0	-71.29	316.08	8.38	-62.91
COC1=CC(C(=O)[O-])=NC(C(=O)N2CC[N@H+](C)C(C)(C)C2)=C1	REAL300004409129	1	43	0.0	-50.90	324.50	6.24	-44.66
COC1=CC(C(=O)[O-])=NC(C(=O)N2CC[N@@H+](C)C(C)(C)C2)=C1	REAL300004409129	1	43	0.0	-52.24	324.86	6.18	-46.06
C[N@@H+]1CCN(C(=O)C2=CC=C(CCC(=O)[O-])C=C2)CC1(C)C	REAL300004409130	0	46	0.0	-72.71	342.86	9.44	-63.27
C[N@H+]1CCN(C(=O)C2=CC=C(CCC(=O)[O-])C=C2)CC1(C)C	REAL300004409130	1	46	0.0	-73.48	343.36	9.45	-64.03
C[N@@H+]1CCN(C(=O)C2CC3(C2)C(C(=O)[O-])C3(F)F)CC1(C)C	REAL300004409131	0	44	0.0	-74.30	333.53	8.70	-65.60
C[N@H+]1CCN(C(=O)C2CC3(C2)C(C(=O)[O-])C3(F)F)CC1(C)C	REAL300004409131	1	44	0.0	-73.61	332.77	8.67	-64.94
COC1=CC(C(=O)[O-])=C(Cl)C(C(=O)N2CC[N@H+](C)C(C)(C)C2)=C1	REAL300004409133	1	44	0.0	-74.35	339.90	7.51	-66.84
COC1=CC(C(=O)[O-])=C(Cl)C(C(=O)N2CC[N@@H+](C)C(C)(C)C2)=C1	REAL300004409133	1	44	0.0	-74.29	339.98	7.52	-66.77
CC1=C(C(=O)[O-])C=CC(F)=C1C(=O)N1CC[N@@H+](C)C(C)(C)C1	REAL300004409134	1	43	0.0	-65.49	324.20	8.47	-57.02
CC1=C(C(=O)[O-])C=CC(F)=C1C(=O)N1CC[N@H+](C)C(C)(C)C1	REAL300004409134	1	43	0.0	-67.45	328.08	8.58	-58.87
C[N@@H+]1CCN(C(=O)C2=CC3=C(C(=O)[O-])C=CC=C3S2)CC1(C)C	REAL300004409135	1	43	0.0	-85.72	331.84	9.06	-76.66
C[N@H+]1CCN(C(=O)C2=CC3=C(C(=O)[O-])C=CC=C3S2)CC1(C)C	REAL300004409135	1	43	0.0	-82.65	332.85	9.11	-73.54
C[N@@H+]1CCN(C(=O)CCC2=CC=CN=C2C(=O)[O-])CC1(C)C	REAL300004409136	0	45	0.0	-72.96	333.43	7.70	-65.26
C[N@H+]1CCN(C(=O)CCC2=CC=CN=C2C(=O)[O-])CC1(C)C	REAL300004409136	1	45	0.0	-76.12	333.42	7.68	-68.44
C[N@@H+]1CCN(C(=O)/C=C/C2=CC=C(C(=O)[O-])C=C2)CC1(C)C	REAL300004409137	0	44	0.0	-78.23	333.20	9.38	-68.85
C[N@H+]1CCN(C(=O)/C=C/C2=CC=C(C(=O)[O-])C=C2)CC1(C)C	REAL300004409137	1	44	0.0	-78.34	333.18	9.38	-68.96
C[N@@H+]1CCN(C(=O)C2=CC3=C(N2)C(C(=O)[O-])=CS3)CC1(C)C	REAL300004409138	1	41	0.0	-62.31	321.72	7.43	-54.88
C[N@H+]1CCN(C(=O)C2=CC3=C(N2)C(C(=O)[O-])=CS3)CC1(C)C	REAL300004409138	1	41	0.0	-62.29	321.68	7.40	-54.89
C[N@@H+]1CCN(C(=O)C2=CC3=C(C=C(C(=O)[O-])S3)N2)CC1(C)C	REAL300004409139	1	41	0.0	-76.38	321.91	7.54	-68.84
C[N@H+]1CCN(C(=O)C2=CC3=C(C=C(C(=O)[O-])S3)N2)CC1(C)C	REAL300004409139	1	41	0.0	-76.39	321.88	7.52	-68.87
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CC(C(=O)N1CCC2=C(C1)C(C(=O)[O-])=NN2)[NH+]1CCCCCC1	REAL300004413517	0	47	0.0	-55.89	338.86	6.66	-49.23
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CC(C)(C)[N@H+]1C[C@H](C(=O)N2CCC3=C(C2)C(C(=O)[O-])=NN3)[C@@H](C(F)(F)F)C1	REAL300004413775	1	50	0.0	-84.19	383.84	7.33	-76.86
CCC[N@@H+]1CCCC(C(=O)N2CCC3=C(C2)C(C(=O)[O-])=NN3)C1	REAL300004413927	0	47	0.0	-89.51	353.97	7.12	-82.39
CCC[N@H+]1CCCC(C(=O)N2CCC3=C(C2)C(C(=O)[O-])=NN3)C1	REAL300004413927	1	47	0.0	-78.67	345.49	7.26	-71.41
CC(C)C[N@@H+]1CCCC1C(=O)N1CCC2=C(C1)C(C(=O)[O-])=NN2	REAL300004413960	0	47	0.0	-55.41	342.60	7.35	-48.06
CC(C)C[N@H+]1CCCC1C(=O)N1CCC2=C(C1)C(C(=O)[O-])=NN2	REAL300004413960	1	47	0.0	-54.82	353.29	7.17	-47.65
O=C([O-])C1=NNC2=C1CN(C(=O)C[NH+]1CCC(CO)CC1)CC2	REAL300004413961	0	45	0.0	-58.69	345.05	3.40	-55.29
O=C([O-])C1=NNC2=C1CN(C(=O)[C@]13CC[C@H]1C[N@H+](CC1=CC=CC=C1)C3)CC2	REAL300004414063	0	52	0.0	-98.61	390.82	9.32	-89.29
O=C([O-])C1=NNC2=C1CN(C(=O)[C@]13CC[C@H]1C[N@@H+](CC1=CC=CC=C1)C3)CC2	REAL300004414063	1	52	0.0	-54.28	398.12	9.45	-44.83
O=C([O-])C1=NNC2=C1CN(C(=O)C1CCCC[N@@H+]1CC1=CC=CC(F)=C1)CC2	REAL300004414104	1	51	0.0	-57.49	393.95	9.34	-48.15
O=C([O-])C1=NNC2=C1CN(C(=O)C1CCCC[N@H+]1CC1=CC=CC(F)=C1)CC2	REAL300004414104	1	51	0.0	-56.00	394.74	9.42	-46.58
CC(C)[N@@H+]1CCCC(C(=O)N2CCC3=C(C2)C(C(=O)[O-])=NN3)C1	REAL300004414203	0	47	0.0	-59.30	349.24	6.92	-52.38
CC(C)[N@H+]1CCCC(C(=O)N2CCC3=C(C2)C(C(=O)[O-])=NN3)C1	REAL300004414203	1	47	0.0	-59.00	345.62	6.75	-52.25
C[N@@H+]1CC(C(=O)N2CCC3=C(C2)C(C(=O)[O-])=NN3)C(C(F)(F)F)C1	REAL300004414204	0	41	0.0	-67.73	319.35	6.09	-61.64
C[N@H+]1CC(C(=O)N2CCC3=C(C2)C(C(=O)[O-])=NN3)C(C(F)(F)F)C1	REAL300004414204	1	41	0.0	-69.55	322.10	5.52	-64.03
CC1=C(C)[NH+]=C(CCC(=O)N2CCC3=C(C2)C(C(=O)[O-])=NN3)N1	REAL300004414228	1	42	0.0	-56.66	341.50	5.55	-51.11
C[NH+](C)CCC1=CC=CC(C(=O)N2CCC3=C(C2)C(C(=O)[O-])=NN3)=C1	REAL300004414737	0	47	0.0	-63.88	370.03	8.17	-55.71
C[NH+](C)CCOC1=CC=C(C(=O)N2CCC3=C(C2)C(C(=O)[O-])=NN3)C=C1	REAL300004414745	0	48	0.0	-68.63	376.12	7.12	-61.51
O=C([O-])C1=NNC2=C1CN(C(=O)CC1CC[NH+](CC3=CC=CC=C3)CC1)CC2	REAL300004414846	0	54	0.0	-68.14	410.92	10.21	-57.93
CC1CN(CC2=CC=C(C(=O)N3CCC4=C(C3)C(C(=O)[O-])=NN4)C=C2)CCO1	REAL300004414848	0	52	0.0	-66.55	402.91	7.58	-58.97
CC1C[N@H+](CC2=CC=C(C(=O)N3CCC4=C(C3)C(C(=O)[O-])=NN4)C=C2)CCO1	REAL300004414848	1	52	0.0	-69.55	402.99	7.60	-61.95
CC1C[N@@H+](CC2=CC=C(C(=O)N3CCC4=C(C3)C(C(=O)[O-])=NN4)C=C2)CCO1	REAL300004414848	1	52	0.0	-69.55	402.99	7.60	-61.95
C[NH+](C)[C@H]1CC[C@@H](C(=O)N2CCC3=C(C2)C(C(=O)[O-])=NN3)CC1	REAL300004414895	0	47	0.0	-65.70	339.07	6.59	-59.11
CC1=[NH+]C=C2C=CC(C(=O)N3CCC4=C(C3)C(C(=O)[O-])=NN4)=CN21	REAL300004414899	0	39	0.0	-58.48	327.32	7.35	-51.13
CC(C)C[N@@H+]1CCCC(C(=O)N2CCC3=C(C2)C(C(=O)[O-])=NN3)C1	REAL300004414964	0	50	0.0	-59.22	361.80	7.83	-51.39
CC(C)C[N@H+]1CCCC(C(=O)N2CCC3=C(C2)C(C(=O)[O-])=NN3)C1	REAL300004414964	1	50	0.0	-79.73	359.81	7.87	-71.86
CC[N@@H+]1CCCC(C(=O)N2CCC3=C(C2)C(C(=O)[O-])=NN3)C1	REAL300004414965	0	44	0.0	-59.45	322.81	6.39	-53.06
CC[N@H+]1CCCC(C(=O)N2CCC3=C(C2)C(C(=O)[O-])=NN3)C1	REAL300004414965	1	44	0.0	-78.22	324.02	6.56	-71.66
C[NH+](C)CC1=CC=C(C(=O)N2CCC3=C(C2)C(C(=O)[O-])=NN3)O1	REAL300004414971	1	41	0.0	-59.96	331.48	5.93	-54.03
C[N@@H+]1CCCC(C(C)(C)C(=O)N2CCC3=C(C2)C(C(=O)[O-])=NN3)C1	REAL300004414977	0	50	0.0	-93.83	342.09	6.31	-87.52
C[N@H+]1CCCC(C(C)(C)C(=O)N2CCC3=C(C2)C(C(=O)[O-])=NN3)C1	REAL300004414977	1	50	0.0	-94.89	342.75	6.31	-88.58
O=C([O-])C1=NNC2=C1CN(C(=O)C13CC(C1)C[N@H+]3C1CC1)CC2	REAL300004414980	1	43	0.0	-50.57	323.82	7.38	-43.19
O=C([O-])C1CCC[N@H+](CC(=O)NCC2CCCS(=O)(=O)C2)C1	REAL300004415061	0	46	0.0	-55.97	349.42	3.42	-52.55
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CC(O)C1=CC(NC(=O)C[N@@H+]2CCCC(C(=O)[O-])C2)=CC=C1F	REAL300004415275	1	44	0.0	-51.63	348.02	5.55	-46.08
CC(O)C1=CC(NC(=O)C[N@H+]2CCCC(C(=O)[O-])C2)=CC=C1F	REAL300004415275	1	44	0.0	-52.41	340.68	5.66	-46.75
O=C([O-])C1CCC[N@H+](CC(=O)NC2=CC=C(N3CCCCC3)C=C2)C1	REAL300004415395	0	52	0.0	-50.30	383.59	8.59	-41.71
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O=C([O-])C1CCC[N@@H+](CC(=O)NC2=CC(F)=C(N3CCOCC3)C=C2F)C1	REAL300004415538	1	50	0.0	-51.88	389.16	6.52	-45.36
O=C([O-])C1=CC=C(CNC(=O)C2CC[NH+](CC3=CC=CC=C3)CC2)N=C1	REAL300004416925	0	49	0.0	-73.43	391.43	8.97	-64.46
O=C([O-])C1=CC=C(CNC(=O)C2CCC[N@@H+]2CC2=CC=CC=C2)N=C1	REAL300004417700	0	46	0.0	-63.79	368.18	7.86	-55.93
O=C([O-])C1=CC=C(CNC(=O)C2CCC[N@H+]2CC2=CC=CC=C2)N=C1	REAL300004417700	1	46	0.0	-65.30	373.95	8.38	-56.92
O=C([O-])C1=CC=C(CNC(=O)C2CC[NH+](C3CC3)CC2)N=C1	REAL300004418619	0	43	0.0	-68.02	339.79	6.61	-61.41
CC1=[NH+]C=C2CCC(C(=O)NCC3=CC=C(C(=O)[O-])C=N3)CN21	REAL300004418645	1	41	0.0	-62.95	337.97	6.48	-56.47
O=C([O-])C1=CC=C(CNC(=O)C(C[NH+]2CCCC2)C2=CC=CC=C2)N=C1	REAL300004418646	0	49	0.0	-65.32	393.28	8.85	-56.47
CC1=NC(C[NH+]2CCC(C(=O)NCC3=CC=C(C(=O)[O-])C=N3)CC2)=CS1	REAL300004418722	1	48	0.0	-72.58	398.87	6.73	-65.85
CC(C(=O)NCC1=CC=C(C(=O)[O-])C=N1)N1CC[NH+](C)CC1	REAL300004418723	1	44	0.0	-70.00	343.60	3.58	-66.42
C[NH+](C)CCOC1=CC=C(CCC(=O)NCC2=CC=C(C(=O)[O-])C=N2)C=C1	REAL300004418807	0	52	0.0	-73.16	424.41	8.50	-64.66
C[N@H+](CC1=CC=CC=C1)CC1=CC=CC(C(=O)NCC2=CC=C(C(=O)[O-])C=N2)=C1	REAL300004418821	0	52	0.0	-76.62	425.21	10.82	-65.80
C[N@@H+](CC1=CC=CC=C1)CC1=CC=CC(C(=O)NCC2=CC=C(C(=O)[O-])C=N2)=C1	REAL300004418821	1	52	0.0	-76.24	425.21	10.83	-65.41
CC1(C(=O)NCC2=CC=C(C(=O)[O-])C=N2)CC[NH+](CC2=CC=CC=C2)CC1	REAL300004418822	0	52	0.0	-69.69	404.06	9.39	-60.30
C[NH+](C)CC1(C(=O)NCC2=CC=C(C(=O)[O-])C=N2)CCCCC1	REAL300004418907	0	48	0.0	-65.57	354.83	7.42	-58.15
C[N@H+](CCC(=O)NCC1=CC=C(C(=O)[O-])C=N1)C1CCCCC1	REAL300004418911	0	48	0.0	-69.69	368.76	7.34	-62.35
C[N@@H+](CCC(=O)NCC1=CC=C(C(=O)[O-])C=N1)C1CCCCC1	REAL300004418911	1	48	0.0	-69.92	368.75	7.34	-62.58
O=C([O-])C1=CC=C(CNC(=O)C2CCCC[N@@H+]2CC2=CC=C(F)C=C2)N=C1	REAL300004418936	1	49	0.0	-69.05	386.02	8.81	-60.24
O=C([O-])C1=CC=C(CNC(=O)C2CCCC[N@H+]2CC2=CC=C(F)C=C2)N=C1	REAL300004418936	1	49	0.0	-70.39	385.93	8.81	-61.58
O=C([O-])C1=CC=C(CNC(=O)C2CCC[N@@H+]2CC2=CC=C(F)C=C2)N=C1	REAL300004418937	1	46	0.0	-67.80	374.50	7.92	-59.88
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O=C([O-])C1=CC=C(CNC(=O)C2=CC=C(NC3=CC=[NH+]C=C3)C=C2)N=C1	REAL300004418997	0	42	0.0	-71.51	359.57	6.37	-65.14
C[NH+](C)CCN1N=CC(C(=O)NCC2=CC=C(C(=O)[O-])C=N2)=C1C1=CC=CC=C1	REAL300004419002	0	52	0.0	-76.37	423.64	8.48	-67.89
O=C([O-])C1=CC=C(CNC(=O)C2CCCC[N@@H+]2C2CCCC2)N=C1	REAL300004419026	0	49	0.0	-62.54	368.29	7.55	-54.99
O=C([O-])C1=CC=C(CNC(=O)C2CCCC[N@H+]2C2CCCC2)N=C1	REAL300004419026	1	49	0.0	-61.50	367.90	7.56	-53.94
O=C([O-])C1=CC=C(CNC(=O)C2CCC([NH+]3CCOCC3)CC2)N=C1	REAL300004419027	0	50	0.0	-73.05	382.07	6.01	-67.04
CC1=[NH+]C=CN1CCCC(=O)NCC1=CC=C(C(=O)[O-])C=N1	REAL300004419058	1	40	0.0	-66.75	341.31	6.65	-60.10
O=C([O-])C1=CC=C(CNC(=O)CCCC[NH+]2CCOCC2)N=C1	REAL300004419059	1	46	0.0	-72.95	368.61	5.35	-67.60
CC[N@H+](CC1=CC=C(C(=O)NCC2=CC=C(C(=O)[O-])C=N2)C=C1)C(C)C	REAL300004419061	0	51	0.0	-71.45	397.08	8.84	-62.61
CC[N@@H+](CC1=CC=C(C(=O)NCC2=CC=C(C(=O)[O-])C=N2)C=C1)C(C)C	REAL300004419061	1	51	0.0	-71.52	387.84	8.42	-63.10
O=C([O-])C1=CC=C(CNC(=O)C2CC[N@H+](CC3=CC=CC=C3)C2)N=C1	REAL300004419086	0	46	0.0	-70.72	375.35	8.19	-62.53
O=C([O-])C1=CC=C(CNC(=O)C2CC[N@@H+](CC3=CC=CC=C3)C2)N=C1	REAL300004419086	1	46	0.0	-69.92	375.35	8.25	-61.67
O=C([O-])C1=CC=C(CNC(=O)C2CC[NH+](C3CCSC3)CC2)N=C1	REAL300004419087	0	47	0.0	-75.73	374.16	7.63	-68.10
C[NH+]1CCN(C(C(=O)NCC2=CC=C(C(=O)[O-])C=N2)C2=CC=CC=C2)CC1	REAL300004419116	1	51	0.0	-69.99	403.76	7.04	-62.95
O=C([O-])C1=CC=C(CNC(=O)CC2([NH+]3CCOCC3)CCCC2)N=C1	REAL300004419117	0	50	0.0	-70.07	363.27	5.42	-64.65
CC(C(=O)NCC1=CC=C(C(=O)[O-])C=N1)[N@H+](C)CC1=CC=CC=C1	REAL300004419120	0	45	0.0	-67.83	365.49	7.74	-60.09
CC(C(=O)NCC1=CC=C(C(=O)[O-])C=N1)[N@@H+](C)CC1=CC=CC=C1	REAL300004419120	1	45	0.0	-68.61	365.12	7.72	-60.89
O=C([O-])C1=CC=C(CNC(=O)C2CCC[N@H+](CCC3=CC=CC=C3)C2)N=C1	REAL300004419131	0	52	0.0	-66.38	407.75	10.00	-56.38
O=C([O-])C1=CC=C(CNC(=O)C2CCC[N@@H+](CCC3=CC=CC=C3)C2)N=C1	REAL300004419131	1	52	0.0	-72.96	413.99	9.79	-63.17
C[NH+](C)CC1=CC=C(C(=O)NCC2=CC=C(C(=O)[O-])C=N2)C=N1	REAL300004419161	0	41	0.0	-73.52	344.29	5.38	-68.14
CCC[NH+](CCC)CCCC(=O)NCC1=CC=C(C(=O)[O-])C=N1	REAL300004419172	0	50	0.0	-69.88	388.43	7.67	-62.21
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CC[N@H+](C)C(C(=O)NCC1=CC=C(C(=O)[O-])C=N1)C1=CC=CC=C1	REAL300004419174	0	45	0.0	-64.67	362.86	7.91	-56.76
CC[N@@H+](C)C(C(=O)NCC1=CC=C(C(=O)[O-])C=N1)C1=CC=CC=C1	REAL300004419174	1	45	0.0	-66.33	357.90	7.73	-58.60
CC[NH+](CC)C(C(=O)NCC1=CC=C(C(=O)[O-])C=N1)C1=CC=CC=C1	REAL300004419179	0	48	0.0	-65.49	369.04	8.08	-57.41
CC(C)C1=[NH+]C=CN1CC(=O)NCC1=CC=C(C(=O)[O-])C=N1	REAL300004419185	1	40	0.0	-63.60	336.08	6.48	-57.12
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CC1C[NH+](CC2=CC=C(C(=O)NCC3=CC=C(C(=O)[O-])C=N3)C=C2)CC(C)O1	REAL300004419222	1	53	0.0	-77.65	423.38	8.12	-69.53
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O=C([O-])C1=CC=C(CNC(=O)[C@]23CC[C@H]2C[N@@H+](CC2=CC=CC=C2)C3)N=C1	REAL300004420324	1	50	0.0	-69.50	400.55	9.20	-60.30
CC(C)[N@@H+]1CCCC(C(=O)NCC2=CC=C(C(=O)[O-])C=N2)C1	REAL300004420451	0	45	0.0	-62.94	342.99	6.74	-56.20
CC(C)[N@H+]1CCCC(C(=O)NCC2=CC=C(C(=O)[O-])C=N2)C1	REAL300004420451	1	45	0.0	-66.00	349.25	6.53	-59.47
C[N@@H+]1CC(C(=O)NCC2=CC=C(C(=O)[O-])C=N2)C(C(F)(F)F)C1	REAL300004420452	0	39	0.0	-76.97	324.72	6.01	-70.96
C[N@H+]1CC(C(=O)NCC2=CC=C(C(=O)[O-])C=N2)C(C(F)(F)F)C1	REAL300004420452	1	39	0.0	-77.25	334.85	5.51	-71.74
CC1=C(C)[NH+]=C(CCC(=O)NCC2=CC=C(C(=O)[O-])C=N2)N1	REAL300004420478	1	40	0.0	-63.83	340.58	5.04	-58.79
C[NH+](C)CCC1=CC=CC(C(=O)NCC2=CC=C(C(=O)[O-])C=N2)=C1	REAL300004420933	0	45	0.0	-74.51	370.99	8.07	-66.44
C[NH+](C)CCOC1=CC=C(C(=O)NCC2=CC=C(C(=O)[O-])C=N2)C=C1	REAL300004420939	0	46	0.0	-73.87	378.29	7.03	-66.84
O=C([O-])C1=CC=C(CNC(=O)CC2CC[NH+](CC3=CC=CC=C3)CC2)N=C1	REAL300004421028	0	52	0.0	-70.50	410.04	9.68	-60.82
CC1C[N@H+](CC2=CC=C(C(=O)NCC3=CC=C(C(=O)[O-])C=N3)C=C2)CCO1	REAL300004421030	1	50	0.0	-76.77	395.85	7.40	-69.37
CC1C[N@@H+](CC2=CC=C(C(=O)NCC3=CC=C(C(=O)[O-])C=N3)C=C2)CCO1	REAL300004421030	1	50	0.0	-76.97	395.91	7.41	-69.56
C[NH+](C)[C@H]1CC[C@@H](C(=O)NCC2=CC=C(C(=O)[O-])C=N2)CC1	REAL300004421070	0	45	0.0	-64.33	342.64	6.43	-57.90
CC(C)C[N@@H+]1CCCC(C(=O)NCC2=CC=C(C(=O)[O-])C=N2)C1	REAL300004421135	0	48	0.0	-67.14	371.53	7.44	-59.70
CC(C)C[N@H+]1CCCC(C(=O)NCC2=CC=C(C(=O)[O-])C=N2)C1	REAL300004421135	1	48	0.0	-67.14	371.53	7.44	-59.70
CN(C)CC1=CC=C(C(=O)NCC2=CC=C(C(=O)[O-])C=N2)O1	REAL300004421140	0	39	0.0	-72.96	334.88	5.55	-67.41
C[NH+](C)CC1=CC=C(C(=O)NCC2=CC=C(C(=O)[O-])C=N2)O1	REAL300004421140	1	39	0.0	-72.96	334.88	5.55	-67.41
C[N@@H+]1CCCC(C(C)(C)C(=O)NCC2=CC=C(C(=O)[O-])C=N2)C1	REAL300004421145	0	48	0.0	-71.53	360.34	6.87	-64.66
C[N@H+]1CCCC(C(C)(C)C(=O)NCC2=CC=C(C(=O)[O-])C=N2)C1	REAL300004421145	1	48	0.0	-71.53	360.34	6.87	-64.66
O=C([O-])C1=CC=C(CNC(=O)C23CC(C2)C[N@@H+]3C2CC2)N=C1	REAL300004421148	0	41	0.0	-62.86	326.61	7.18	-55.68
CC(O)(CNC(=O)C[N@@H+]1CCCC(C(=O)[O-])C1)C1=CC=CC=C1Br	REAL300004421269	0	47	0.0	-48.82	371.05	6.03	-42.79
CC(C)OC1=C(NC(=O)C2CC[NH+](CC3=CC=CC=C3)CC2)C=CC=C1C(=O)[O-]	REAL300004422166	0	57	0.0	-84.88	430.85	12.86	-72.02
CC(C)OC1=C(NC(=O)C2CC[NH+](C3CC3)CC2)C=CC=C1C(=O)[O-]	REAL300004423310	0	51	0.0	-77.08	378.62	10.26	-66.82
CC1=[NH+]C=C2CCC(C(=O)NC3=CC=CC(C(=O)[O-])=C3OC(C)C)CN21	REAL300004423334	1	49	0.0	-71.48	371.54	10.30	-61.18
CC(C)OC1=C(NC(=O)C(C)N2CC[NH+](C)CC2)C=CC=C1C(=O)[O-]	REAL300004423400	1	52	0.0	-77.83	383.82	7.61	-70.22
CC(C)OC1=C(NC(=O)[C@@H]2CCCC[N@@H+]2C)C=CC=C1C(=O)[O-]	REAL300004423430	1	47	0.0	-74.99	343.91	9.10	-65.89
CC(C)OC1=C(NC(=O)[C@@H]2CCCC[N@H+]2C)C=CC=C1C(=O)[O-]	REAL300004423430	1	47	0.0	-73.39	351.03	9.38	-64.01
CC(C)OC1=C(NC(=O)C2CC[NH+](C)CC2)C=CC=C1C(=O)[O-]	REAL300004423497	0	47	0.0	-82.08	354.36	9.29	-72.79
CC(C)OC1=C(NC(=O)C2=CN3C=[NH+]C=C3C=C2)C=CC=C1C(=O)[O-]	REAL300004423524	0	42	0.0	-77.45	341.58	11.18	-66.27
CC(C)OC1=C(NC(=O)C2(C[NH+](C)C)CCCCC2)C=CC=C1C(=O)[O-]	REAL300004423553	0	56	0.0	-76.36	388.77	10.61	-65.75
CC(C)OC1=C(NC(=O)CC[N@H+](C)C2CCCCC2)C=CC=C1C(=O)[O-]	REAL300004423557	0	56	0.0	-80.17	409.01	11.39	-68.78
CC(C)OC1=C(NC(=O)CC[N@@H+](C)C2CCCCC2)C=CC=C1C(=O)[O-]	REAL300004423557	1	56	0.0	-79.44	407.39	11.00	-68.44
CC(C)OC1=C(NC(=O)C2CCC[N@@H+]2C)C=CC=C1C(=O)[O-]	REAL300004423570	1	44	0.0	-72.85	337.85	8.70	-64.15
CC(C)OC1=C(NC(=O)C2CCC[N@H+]2C)C=CC=C1C(=O)[O-]	REAL300004423570	1	44	0.0	-73.45	333.53	8.63	-64.82
CC(C)OC1=C(NC(=O)C2CC[NH+](C)CC2)C=CC=C1C(=O)[O-]	REAL300004423617	0	47	0.0	-82.08	354.36	9.29	-72.79
CC(C)OC1=C(NC(=O)C2=CC=C(NC3=CC=[NH+]C=C3)C=C2)C=CC=C1C(=O)[O-]	REAL300004423620	0	50	0.0	-79.54	400.24	10.39	-69.15
CC(C)OC1=C(NC(=O)C2CCC([NH+]3CCOCC3)CC2)C=CC=C1C(=O)[O-]	REAL300004423631	0	58	0.0	-74.44	412.84	9.53	-64.91
CC1=[NH+]C=CN1CCCC(=O)NC1=CC=CC(C(=O)[O-])=C1OC(C)C	REAL300004423663	1	48	0.0	-74.11	379.95	10.31	-63.80
CC(C)OC1=C(NC(=O)CCCC[NH+]2CCOCC2)C=CC=C1C(=O)[O-]	REAL300004423664	1	54	0.0	-81.34	407.24	8.99	-72.35
CC[N@H+](CC1=CC=C(C(=O)NC2=CC=CC(C(=O)[O-])=C2OC(C)C)C=C1)C(C)C	REAL300004423666	0	59	0.0	-80.69	432.08	12.41	-68.28
CC[N@@H+](CC1=CC=C(C(=O)NC2=CC=CC(C(=O)[O-])=C2OC(C)C)C=C1)C(C)C	REAL300004423666	1	59	0.0	-79.54	428.70	12.42	-67.12
CC(C)OC1=C(NC(=O)[C@H]2CCC[N@@H+]2C)C=CC=C1C(=O)[O-]	REAL300004423669	1	44	0.0	-73.91	336.01	8.83	-65.08
CC(C)OC1=C(NC(=O)[C@H]2CCC[N@H+]2C)C=CC=C1C(=O)[O-]	REAL300004423669	1	44	0.0	-73.13	329.73	7.93	-65.20
CC(C)OC1=C(NC(=O)C2CC[N@H+](CC3=CC=CC=C3)C2)C=CC=C1C(=O)[O-]	REAL300004423705	0	54	0.0	-79.03	413.30	11.78	-67.25
CC(C)OC1=C(NC(=O)C2CC[N@@H+](CC3=CC=CC=C3)C2)C=CC=C1C(=O)[O-]	REAL300004423705	1	54	0.0	-81.08	409.23	11.91	-69.17
CC(C)OC1=C(NC(=O)C2CC[NH+](C3CCSC3)CC2)C=CC=C1C(=O)[O-]	REAL300004423706	0	55	0.0	-87.64	413.58	11.52	-76.12
CC(C)OC1=C(NC(=O)CC2([NH+]3CCOCC3)CCCC2)C=CC=C1C(=O)[O-]	REAL300004423730	0	58	0.0	-79.42	408.00	9.56	-69.86
CCC(C(=O)NC1=CC=CC(C(=O)[O-])=C1OC(C)C)[NH+](CC)CC	REAL300004423734	0	52	0.0	-70.10	375.84	10.14	-59.96
CC(C)OC1=C(NC(=O)C(C)[N@H+](C)CC2=CC=CC=C2)C=CC=C1C(=O)[O-]	REAL300004423736	1	53	0.0	-77.75	404.61	11.78	-65.97
CC(C)OC1=C(NC(=O)C(C)[N@@H+](C)CC2=CC=CC=C2)C=CC=C1C(=O)[O-]	REAL300004423736	1	53	0.0	-77.23	406.07	11.69	-65.54
CC(C)OC1=C(NC(=O)C2=CC=C(C[NH+](C)C)N=C2)C=CC=C1C(=O)[O-]	REAL300004423756	0	49	0.0	-80.49	385.41	9.31	-71.18
CCC[NH+](CCC)CCCC(=O)NC1=CC=CC(C(=O)[O-])=C1OC(C)C	REAL300004423760	0	58	0.0	-78.93	429.30	11.64	-67.29
CC(C)OC1=C(NC(=O)CN2C=C[NH+]=C2C(C)C)C=CC=C1C(=O)[O-]	REAL300004423769	1	48	0.0	-72.60	377.15	10.46	-62.14
CC(C)OC1=C(NC(=O)C2=CC=C(C[NH+]3CCCC3)C=C2)C=CC=C1C(=O)[O-]	REAL300004423784	0	54	0.0	-83.28	414.50	12.38	-70.90
CC(C)OC1=C(NC(=O)C2=CC=CC(C[NH+]3CCCCC3)=C2)C=CC=C1C(=O)[O-]	REAL300004423789	0	57	0.0	-80.13	429.81	12.70	-67.43
CC(C)OC1=C(NC(=O)C2(C[NH+](C)C)CC2)C=CC=C1C(=O)[O-]	REAL300004423792	0	47	0.0	-77.90	360.67	9.16	-68.74
CC(C)OC1=C(NC(=O)CCCC[NH+](C)C)C=CC=C1C(=O)[O-]	REAL300004423800	0	49	0.0	-79.46	376.63	9.84	-69.62
CC1=C(C(=O)NC2=CC=CC(C(=O)[O-])=C2OC(C)C)C=NN1C1=CC=[NH+]C=C1	REAL300004423821	1	48	0.0	-85.23	384.26	9.25	-75.98
CC(C)OC1=C(NC(=O)C2=CC=C(C[NH+]3CCCCC3)C=C2)C=CC=C1C(=O)[O-]	REAL300004423824	0	57	0.0	-83.61	428.36	12.72	-70.89
CC(C)OC1=C(NC(=O)C2=NOC(C[NH+]3CCCC3)=C2)C=CC=C1C(=O)[O-]	REAL300004423835	1	50	0.0	-82.92	395.72	9.89	-73.03
CC(C)OC1=C(NC(=O)C2=CC=C(CC[NH+](C)C)C=C2)C=CC=C1C(=O)[O-]	REAL300004423836	0	53	0.0	-85.04	409.31	11.71	-73.33
CCC[N@H+](C)CC(=O)NC1=CC=CC(C(=O)[O-])=C1OC(C)C	REAL300004423849	0	46	0.0	-77.79	350.48	9.12	-68.67
CCC[N@@H+](C)CC(=O)NC1=CC=CC(C(=O)[O-])=C1OC(C)C	REAL300004423849	1	46	0.0	-78.20	349.84	9.19	-69.01
CC(C)OC1=C(NC(=O)C[N@H+](C)C2CCC2)C=CC=C1C(=O)[O-]	REAL300004423863	0	47	0.0	-76.64	357.72	9.73	-66.91
CC(C)OC1=C(NC(=O)C[N@@H+](C)C2CCC2)C=CC=C1C(=O)[O-]	REAL300004423863	1	47	0.0	-75.01	355.74	9.38	-65.63
CC(C)OC1=C(NC(=O)C[N@H+](C)CC(C)(C)C)C=CC=C1C(=O)[O-]	REAL300004423889	0	52	0.0	-76.89	381.40	10.31	-66.58
CC(C)OC1=C(NC(=O)C[N@@H+](C)CC(C)(C)C)C=CC=C1C(=O)[O-]	REAL300004423889	1	52	0.0	-77.20	381.72	10.23	-66.97
CC(C)OC1=C(NC(=O)C[N@H+](C)CCC2=CC=CC=C2)C=CC=C1C(=O)[O-]	REAL300004423891	1	53	0.0	-83.23	410.62	12.17	-71.06
CC(C)OC1=C(NC(=O)C[N@@H+](C)CCC2=CC=CC=C2)C=CC=C1C(=O)[O-]	REAL300004423891	1	53	0.0	-81.96	410.56	12.13	-69.83
COCCOCC[N@H+](C)CCC(=O)NC1=CC=CC(C(=O)[O-])=C1OC(C)C	REAL300004423892	0	57	0.0	-80.69	437.77	8.07	-72.62
COCCOCC[N@@H+](C)CCC(=O)NC1=CC=CC(C(=O)[O-])=C1OC(C)C	REAL300004423892	1	57	0.0	-80.63	439.61	8.31	-72.32
CC[C@@H](C(=O)NC1=CC=CC(C(=O)[O-])=C1OC(C)C)[NH+](C)C	REAL300004423895	0	46	0.0	-73.85	341.57	8.75	-65.10
CC(C)OC1=C(NC(=O)CC2(O)CCC[N@H+](C)C2)C=CC=C1C(=O)[O-]	REAL300004423897	0	51	0.0	-72.96	379.83	7.70	-65.26
CC(C)OC1=C(NC(=O)CC2(O)CCC[N@@H+](C)C2)C=CC=C1C(=O)[O-]	REAL300004423897	1	51	0.0	-73.82	371.61	7.78	-66.04
CCCCCC[N@H+](C)CC(=O)NC1=CC=CC(C(=O)[O-])=C1OC(C)C	REAL300004423909	0	55	0.0	-80.25	415.22	11.49	-68.76
CCCCCC[N@@H+](C)CC(=O)NC1=CC=CC(C(=O)[O-])=C1OC(C)C	REAL300004423909	1	55	0.0	-79.28	413.39	11.14	-68.14
CC(C)OC1=C(NC(=O)C2=CC3=C[NH+]=CN3C=C2)C=CC=C1C(=O)[O-]	REAL300004423923	1	42	0.0	-81.22	343.92	11.08	-70.14
CC(C)OC1=C(NC(=O)C[N@H+](C)C2CCSC2)C=CC=C1C(=O)[O-]	REAL300004423933	1	48	0.0	-82.64	370.69	9.95	-72.69
CC(C)OC1=C(NC(=O)C[N@@H+](C)C2CCSC2)C=CC=C1C(=O)[O-]	REAL300004423933	1	48	0.0	-83.82	370.97	9.97	-73.85
CC(C)OC1=C(NC(=O)CCN2CC[NH+](C(C)C)CC2)C=CC=C1C(=O)[O-]	REAL300004423948	0	58	0.0	-76.82	426.83	8.90	-67.92
CC(C)OC1=C(NC(=O)CCCN2CC[NH+](C(C)C)CC2)C=CC=C1C(=O)[O-]	REAL300004423949	0	61	0.0	-75.98	446.71	9.41	-66.57
CC(C)OC1=C(NC(=O)CCC[NH+]2CCN(C(C)C)CC2)C=CC=C1C(=O)[O-]	REAL300004423949	1	61	0.0	-79.71	444.77	9.47	-70.24
CC(C)OC1=C(NC(=O)C2CCCC3CCC[N@@H+]32)C=CC=C1C(=O)[O-]	REAL300004423950	0	51	0.0	-74.05	360.06	10.11	-63.94
CC(C)OC1=C(NC(=O)C2CCCC3CCC[N@H+]32)C=CC=C1C(=O)[O-]	REAL300004423950	1	51	0.0	-73.69	366.82	10.36	-63.33
CC(C)OC1=C(NC(=O)C2=CN(CC[NH+](C)C)N=C2)C=CC=C1C(=O)[O-]	REAL300004423952	0	50	0.0	-84.05	398.69	9.07	-74.98
CC(C)OC1=C(NC(=O)C2CCC[N@H+](CC3=CC=CN=C3)C2)C=CC=C1C(=O)[O-]	REAL300004423957	0	56	0.0	-81.76	421.02	11.31	-70.45
CC(C)OC1=C(NC(=O)C2CCC[N@@H+](CC3=CC=CN=C3)C2)C=CC=C1C(=O)[O-]	REAL300004423957	1	56	0.0	-83.02	414.44	11.19	-71.83
CC(C)OC1=C(NC(=O)CC2CC[N@H+](CC3=CC=CC=C3)C2)C=CC=C1C(=O)[O-]	REAL300004423977	0	57	0.0	-82.65	437.00	12.86	-69.79
CC(C)OC1=C(NC(=O)CC2CC[N@@H+](CC3=CC=CC=C3)C2)C=CC=C1C(=O)[O-]	REAL300004423977	1	57	0.0	-82.92	435.90	12.93	-69.99
CC(C)OC1=C(NC(=O)C2=NN(CC[NH+](C)C)C=C2)C=CC=C1C(=O)[O-]	REAL300004423990	0	50	0.0	-86.68	394.78	8.90	-77.78
CC(C)OC1=C(NC(=O)C2=CC=NN2CC[NH+](C)C)C=CC=C1C(=O)[O-]	REAL300004423991	0	50	0.0	-64.05	383.49	9.30	-54.75
CC(C)OC1=C(NC(=O)[C@@H]2CC[N@H+](C)[C@@H]2C)C=CC=C1C(=O)[O-]	REAL300004423993	0	47	0.0	-79.46	347.78	9.08	-70.38
CC(C)OC1=C(NC(=O)[C@@H]2CC[N@@H+](C)[C@@H]2C)C=CC=C1C(=O)[O-]	REAL300004423993	1	47	0.0	-78.86	350.62	8.92	-69.94
CCC1=[NH+]C=CN1C(C)CC(=O)NC1=CC=CC(C(=O)[O-])=C1OC(C)C	REAL300004423994	1	51	0.0	-72.44	395.79	10.65	-61.79
CC[C@@H]1[C@@H](C(=O)NC2=CC=CC(C(=O)[O-])=C2OC(C)C)CC[N@@H+]1C	REAL300004423997	0	50	0.0	-79.21	368.31	9.37	-69.84
CC[C@@H]1[C@@H](C(=O)NC2=CC=CC(C(=O)[O-])=C2OC(C)C)CC[N@H+]1C	REAL300004423997	1	50	0.0	-78.80	374.21	9.68	-69.12
CC(C)OC1=C(NC(=O)C2=NNC(C3CCC[N@@H+]3C)=C2)C=CC=C1C(=O)[O-]	REAL300004423999	1	51	0.0	-82.01	391.00	8.03	-73.98
CC(C)OC1=C(NC(=O)C2=NNC(C3CCC[N@H+]3C)=C2)C=CC=C1C(=O)[O-]	REAL300004423999	1	51	0.0	-82.84	397.21	8.77	-74.07
CC(C)OC1=C(NC(=O)C2C[N@H+](C)CC(C)O2)C=CC=C1C(=O)[O-]	REAL300004424004	1	48	0.0	-84.78	360.29	8.20	-76.58
CC(C)OC1=C(NC(=O)C2C[N@@H+](C)CC(C)O2)C=CC=C1C(=O)[O-]	REAL300004424004	1	48	0.0	-84.74	361.67	8.43	-76.31
CC(C)OC1=C(NC(=O)C[NH+]2CCCC2)C=CC=C1C(=O)[O-]	REAL300004424011	1	44	0.0	-76.98	335.34	8.57	-68.41
CC1=[NH+]C=CN1CC(=O)NC1=CC=CC(C(=O)[O-])=C1OC(C)C	REAL300004424013	1	42	0.0	-71.60	338.41	9.01	-62.59
CC(C)OC1=C(NC(=O)C(C)C[NH+]2CCOCC2)C=CC=C1C(=O)[O-]	REAL300004424015	1	51	0.0	-79.66	385.49	8.29	-71.37
CC(C)OC1=C(C(=O)[O-])C=CC=C1NC(=O)C[NH+]1CCC(C)CC1	REAL300004424034	1	50	0.0	-77.34	374.42	10.16	-67.18
CC[N@@H+]1CCOC(C(=O)NC2=CC=CC(C(=O)[O-])=C2OC(C)C)C1	REAL300004424045	1	48	0.0	-81.73	359.95	8.43	-73.30
CC[N@H+]1CCOC(C(=O)NC2=CC=CC(C(=O)[O-])=C2OC(C)C)C1	REAL300004424045	1	48	0.0	-75.86	353.99	8.55	-67.31
CC(C)OC1=C(NC(=O)C2CC[N@@H+](C3CCCCC3)C2)C=CC=C1C(=O)[O-]	REAL300004424074	0	57	0.0	-76.39	413.66	11.27	-65.12
CC(C)OC1=C(NC(=O)C2CC[N@H+](C3CCCCC3)C2)C=CC=C1C(=O)[O-]	REAL300004424074	1	57	0.0	-77.57	415.98	11.57	-66.00
CC(C)OC1=C(NC(=O)CCC2CCC[N@@H+]2C)C=CC=C1C(=O)[O-]	REAL300004424080	0	50	0.0	-77.62	371.77	9.78	-67.84
CC(C)OC1=C(NC(=O)CCC2CCC[N@H+]2C)C=CC=C1C(=O)[O-]	REAL300004424080	1	50	0.0	-79.33	378.84	10.19	-69.14
CC(C)OC1=C(NC(=O)C2CCC3CCCC[N@@H+]32)C=CC=C1C(=O)[O-]	REAL300004424091	0	51	0.0	-72.81	371.77	10.27	-62.54
CC(C)OC1=C(NC(=O)C2CCC3CCCC[N@H+]32)C=CC=C1C(=O)[O-]	REAL300004424091	1	51	0.0	-70.83	377.12	10.35	-60.48
CC[NH+](CC)CC(=O)NC1=CC=CC(C(=O)[O-])=C1OC(C)C	REAL300004424111	0	46	0.0	-76.84	347.05	9.14	-67.70
CC(C)OC1=C(NC(=O)C2CC[NH+](C(C)C)CC2)C=CC=C1C(=O)[O-]	REAL300004424113	0	53	0.0	-79.28	388.67	10.48	-68.80
CC(C)OC1=C(NC(=O)C23CC[NH+](CC2)C3)C=CC=C1C(=O)[O-]	REAL300004424180	0	45	0.0	-79.73	339.58	8.09	-71.64
CCC(C(=O)NC1=CC=CC(C(=O)[O-])=C1OC(C)C)[NH+](C)C	REAL300004424183	0	46	0.0	-75.20	347.00	8.74	-66.46
CC(C)OC1=C(NC(=O)C23CC[N@H+](C2)CCC3)C=CC=C1C(=O)[O-]	REAL300004424190	0	48	0.0	-82.48	350.92	8.64	-73.84
CC(C)OC1=C(NC(=O)C23CC[N@@H+](C2)CCC3)C=CC=C1C(=O)[O-]	REAL300004424190	1	48	0.0	-78.89	347.77	8.73	-70.16
CC(C)OC1=C(NC(=O)C[NH+]2C(C)CCC2C)C=CC=C1C(=O)[O-]	REAL300004424226	0	50	0.0	-72.72	368.14	9.60	-63.12
CC(C)OC1=C(NC(=O)C2=CC=CC(C[NH+](C)C)=C2)C=CC=C1C(=O)[O-]	REAL300004424227	0	50	0.0	-80.41	388.23	10.85	-69.56
CC(C)OC1=C(NC(=O)C2CCC[N@H+](CC3=CC=CC=C3)C2)C=CC=C1C(=O)[O-]	REAL300004424228	0	57	0.0	-77.08	425.80	13.17	-63.91
CC(C)OC1=C(NC(=O)C2CCC[N@@H+](CC3=CC=CC=C3)C2)C=CC=C1C(=O)[O-]	REAL300004424228	1	57	0.0	-76.50	425.91	13.07	-63.43
C#CC[NH+]1CCC(C(=O)NC2=CC=CC(C(=O)[O-])=C2OC(C)C)CC1	REAL300004424279	0	49	0.0	-81.93	380.30	10.52	-71.41
CC[NH+]1CCN(CCC(=O)NC2=CC=CC(C(=O)[O-])=C2OC(C)C)CC1	REAL300004424281	0	55	0.0	-78.53	406.43	7.91	-70.62
CCN1CC[NH+](CCC(=O)NC2=CC=CC(C(=O)[O-])=C2OC(C)C)CC1	REAL300004424281	1	55	0.0	-80.11	412.99	8.23	-71.88
CC(C)OC1=C(NC(=O)C[N@H+](C)C(C)C)C=CC=C1C(=O)[O-]	REAL300004424282	0	46	0.0	-75.41	345.01	8.99	-66.42
CC(C)OC1=C(NC(=O)C[N@@H+](C)C(C)C)C=CC=C1C(=O)[O-]	REAL300004424282	1	46	0.0	-75.06	345.68	8.90	-66.16
CC(C)OC1=C(NC(=O)CCN2C=C[NH+]=C2C(C)C)C=CC=C1C(=O)[O-]	REAL300004424287	1	51	0.0	-71.51	396.84	10.85	-60.66
CC[N@H+](CC(=O)NC1=CC=CC(C(=O)[O-])=C1OC(C)C)C1CC1	REAL300004424294	0	47	0.0	-72.46	359.03	9.45	-63.01
CC[N@@H+](CC(=O)NC1=CC=CC(C(=O)[O-])=C1OC(C)C)C1CC1	REAL300004424294	1	47	0.0	-75.20	356.55	9.81	-65.39
CC(C)OC1=C(NC(=O)C(C)[NH+]2CCCCCC2)C=CC=C1C(=O)[O-]	REAL300004424319	0	53	0.0	-72.52	379.42	10.25	-62.27
CC(C)OC1=C(NC(=O)[C@@H]2CCC[N@@H+]2C)C=CC=C1C(=O)[O-]	REAL300004424323	1	44	0.0	-75.14	329.55	8.24	-66.90
CC(C)OC1=C(NC(=O)[C@@H]2CCC[N@H+]2C)C=CC=C1C(=O)[O-]	REAL300004424323	1	44	0.0	-74.00	335.92	8.43	-65.57
CC(C)OC1=C(NC(=O)C[NH2+]C(C)(C)C)C=CC=C1C(=O)[O-]	REAL300004424390	0	46	0.0	-77.49	350.43	7.44	-70.05
CC[NH+](CC)CC1=CC=C(C(=O)NC2=CC=CC(C(=O)[O-])=C2OC(C)C)O1	REAL300004424392	0	53	0.0	-79.14	409.73	10.51	-68.63
CC(C)OC1=C(NC(=O)CCCC[NH+]2CCCC2)C=CC=C1C(=O)[O-]	REAL300004424393	0	53	0.0	-78.00	400.30	10.72	-67.28
CC1=CC=C(N2CCC(C(=O)NC3=CC=CC(C(=O)[O-])=C3OC(C)C)CC2)[NH+]=C1	REAL300004424395	1	56	0.0	-75.32	422.83	10.46	-64.86
CC(C)OC1=C(NC(=O)C[N@H+](C)CC2=CC=CC=C2)C=CC=C1C(=O)[O-]	REAL300004424396	1	50	0.0	-81.01	385.68	10.99	-70.02
CC(C)OC1=C(NC(=O)C[N@@H+](C)CC2=CC=CC=C2)C=CC=C1C(=O)[O-]	REAL300004424396	1	50	0.0	-81.87	388.07	11.28	-70.59
CC(C)OC1=C(NC(=O)C2=NOC(C[NH+](C)C)=C2)C=CC=C1C(=O)[O-]	REAL300004424443	1	46	0.0	-84.39	368.18	8.37	-76.02
CC(C)OC1=C(NC(=O)C2C[N@H+](CC3=CC=CC=C3)CC2C)C=CC=C1C(=O)[O-]	REAL300004424447	0	57	0.0	-82.92	430.55	12.51	-70.41
CC(C)OC1=C(NC(=O)C2C[N@@H+](CC3=CC=CC=C3)CC2C)C=CC=C1C(=O)[O-]	REAL300004424447	1	57	0.0	-82.41	432.06	12.86	-69.55
CC(C)OC1=C(NC(=O)C2CCC[N@@H+]2C(C)C)C=CC=C1C(=O)[O-]	REAL300004424459	0	50	0.0	-74.84	366.38	9.45	-65.39
CC(C)OC1=C(NC(=O)C2CCC[N@H+]2C(C)C)C=CC=C1C(=O)[O-]	REAL300004424459	1	50	0.0	-73.63	361.70	9.82	-63.81
CC(C)OC1=C(NC(=O)COC2CC[NH+](C)CC2)C=CC=C1C(=O)[O-]	REAL300004424476	0	51	0.0	-81.77	391.22	9.70	-72.07
CC(C)OC1=C(NC(=O)C2=CC=C(C[NH+]3CCCCC3)O2)C=CC=C1C(=O)[O-]	REAL300004424480	0	54	0.0	-80.49	416.63	11.33	-69.16
CCC[N@@H+]1CCCC(C(=O)NC2=CC=CC(C(=O)[O-])=C2OC(C)C)C1	REAL300004424625	0	53	0.0	-73.25	386.58	10.76	-62.49
CCC[N@H+]1CCCC(C(=O)NC2=CC=CC(C(=O)[O-])=C2OC(C)C)C1	REAL300004424625	1	53	0.0	-72.99	388.64	10.90	-62.09
CC(C)OC1=C(NC(=O)C2CCC[N@@H+](C(C)C)C2)C=CC=C1C(=O)[O-]	REAL300004424825	0	53	0.0	-70.66	382.95	10.38	-60.28
CC(C)OC1=C(NC(=O)C2CCC[N@H+](C(C)C)C2)C=CC=C1C(=O)[O-]	REAL300004424825	1	53	0.0	-75.46	383.05	10.23	-65.23
CC(C)OC1=C(NC(=O)C2C[N@H+](C)CC2C(F)(F)F)C=CC=C1C(=O)[O-]	REAL300004424826	0	47	0.0	-88.47	357.34	9.98	-78.49
CC(C)OC1=C(NC(=O)C2C[N@@H+](C)CC2C(F)(F)F)C=CC=C1C(=O)[O-]	REAL300004424826	1	47	0.0	-86.25	364.92	9.49	-76.76
CC1=C(C)[NH+]=C(CCC(=O)NC2=CC=CC(C(=O)[O-])=C2OC(C)C)N1	REAL300004424850	1	48	0.0	-72.22	379.23	8.69	-63.53
CC(C)OC1=C(NC(=O)C2=CC=CC(CC[NH+](C)C)=C2)C=CC=C1C(=O)[O-]	REAL300004425236	0	53	0.0	-80.52	412.09	12.00	-68.52
CC(C)OC1=C(NC(=O)C2=CC=C(OCC[NH+](C)C)C=C2)C=CC=C1C(=O)[O-]	REAL300004425243	0	54	0.0	-81.60	419.22	10.99	-70.61
CC(C)OC1=C(NC(=O)[C@H]2C[C@H]([NH+](C)C)C2)C=CC=C1C(=O)[O-]	REAL300004425357	0	47	0.0	-78.94	361.03	9.47	-69.47
CC(C)OC1=C(NC(=O)[C@H]2CC[C@@H]([NH+](C)C)CC2)C=CC=C1C(=O)[O-]	REAL300004425361	0	53	0.0	-75.34	385.91	10.24	-65.10
CC1=[NH+]C=C2C=CC(C(=O)NC3=CC=CC(C(=O)[O-])=C3OC(C)C)=CN21	REAL300004425365	0	45	0.0	-73.08	363.03	10.97	-62.11
CC(C)C[N@@H+]1CCCC(C(=O)NC2=CC=CC(C(=O)[O-])=C2OC(C)C)C1	REAL300004425414	0	56	0.0	-76.79	405.58	11.14	-65.65
CC(C)C[N@H+]1CCCC(C(=O)NC2=CC=CC(C(=O)[O-])=C2OC(C)C)C1	REAL300004425414	1	56	0.0	-73.59	405.85	11.69	-61.90
CC[N@@H+]1CCCC(C(=O)NC2=CC=CC(C(=O)[O-])=C2OC(C)C)C1	REAL300004425415	0	50	0.0	-76.92	366.22	9.73	-67.19
CC[N@H+]1CCCC(C(=O)NC2=CC=CC(C(=O)[O-])=C2OC(C)C)C1	REAL300004425415	1	50	0.0	-76.89	366.42	9.72	-67.17
CC(C)OC1=C(NC(=O)C2CCC[N@H+](C)C2)C=CC=C1C(=O)[O-]	REAL300004425420	0	47	0.0	-78.52	354.93	8.97	-69.55
CC(C)OC1=C(NC(=O)C2CCC[N@@H+](C)C2)C=CC=C1C(=O)[O-]	REAL300004425420	1	47	0.0	-73.43	339.56	9.31	-64.12
CC(C)OC1=C(NC(=O)C2=CC=C(C[NH+](C)C)O2)C=CC=C1C(=O)[O-]	REAL300004425422	1	47	0.0	-81.55	374.64	9.20	-72.35
CC(C)OC1=C(NC(=O)C23CC(C2)C[N@@H+]3C2CC2)C=CC=C1C(=O)[O-]	REAL300004425430	1	49	0.0	-74.93	364.12	9.54	-65.39
CC(C)OC1=C(NC(=O)C23CC(C2)C[N@H+]3C2CC2)C=CC=C1C(=O)[O-]	REAL300004425430	1	49	0.0	-73.75	367.68	10.43	-63.32
CN(C)C1=NNC(C2CCN(C(=O)C[N@@H+]3CCCC(C(=O)[O-])C3)CC2)=N1	REAL300004425512	0	54	0.0	-55.88	406.56	10.12	-45.76
CN(C)C1=NNC(C2CCN(C(=O)C[N@H+]3CCCC(C(=O)[O-])C3)CC2)=N1	REAL300004425512	1	54	0.0	-52.22	398.60	9.71	-42.51
O=C([O-])C1CCC[N@@H+](CC(=O)NC(CO)CN2CCOCC2)C1	REAL300004425636	0	50	0.0	-47.50	375.35	0.77	-46.73
O=C([O-])C1CCC[N@H+](CC(=O)NC(CO)CN2CCOCC2)C1	REAL300004425636	1	50	0.0	-46.24	369.35	0.76	-45.48
CC(C)=CCN(CC1=CC=C(Cl)C=C1)C(=O)C[N@@H+]1CCCC(C(=O)[O-])C1	REAL300004425746	0	53	0.0	-44.99	416.43	12.49	-32.50
CC(C)=CCN(CC1=CC=C(Cl)C=C1)C(=O)C[N@H+]1CCCC(C(=O)[O-])C1	REAL300004425746	1	53	0.0	-49.42	408.68	12.60	-36.82
O=C([O-])C1CCC[N@H+](CC(=O)N[C@H]2C[C@H](C3=CC=C(Cl)C(Cl)=C3)C2)C1	REAL300004425856	0	47	0.0	-52.69	392.87	10.37	-42.32
O=C([O-])C1CCC[N@@H+](CC(=O)N[C@H]2C[C@H](C3=CC=C(Cl)C(Cl)=C3)C2)C1	REAL300004425856	1	47	0.0	-51.34	392.57	10.33	-41.01
CN1C=C(CC(CO)CNC(=O)C[N@@H+]2CCCC(C(=O)[O-])C2)C=N1	REAL300004425976	0	50	0.0	-53.46	384.35	4.40	-49.06
CN1C=C(CC(CO)CNC(=O)C[N@H+]2CCCC(C(=O)[O-])C2)C=N1	REAL300004425976	1	50	0.0	-51.24	386.00	4.54	-46.70
O=C([O-])C1CCC[N@H+](CC(=O)NCCOC2=CN=CC(Cl)=C2)C1	REAL300004426101	0	43	0.0	-51.07	358.25	5.74	-45.33
O=C([O-])C1CCC[N@@H+](CC(=O)NCCOC2=CN=CC(Cl)=C2)C1	REAL300004426101	1	43	0.0	-50.72	357.61	5.72	-45.00
C[NH+]1CCC(N(CC(O)CC(C)(C)C)C(=O)C2=CC=C(C(=O)[O-])C=C2)CC1	REAL300004426150	0	59	0.0	-72.04	413.06	9.55	-62.49
C[NH+]1CCC(N(CC(O)CC(C)(C)C)C(=O)C2=CC=CC(C(=O)[O-])=C2)CC1	REAL300004426151	0	59	0.0	-93.24	417.27	9.08	-84.16
C[NH+]1CCC(N(CC(O)CC(C)(C)C)C(=O)C2=CC=C(C(=O)[O-])S2)CC1	REAL300004426152	0	56	0.0	-76.18	415.87	8.39	-67.79
C[NH+]1CCC(N(CC(O)CC(C)(C)C)C(=O)C2=CC=CC(C(=O)[O-])=N2)CC1	REAL300004426153	0	58	0.0	-62.54	415.86	9.51	-53.03
C[NH+]1CCC(N(CC(O)CC(C)(C)C)C(=O)C2=CC=NC(C(=O)[O-])=C2)CC1	REAL300004426154	0	58	0.0	-94.48	408.85	7.76	-86.72
C[NH+]1CCC(N(CC(O)CC(C)(C)C)C(=O)C2=CC=C(C(=O)[O-])O2)CC1	REAL300004426155	0	56	0.0	-69.07	412.33	8.30	-60.77
C[NH+]1CCC(N(CC(O)CC(C)(C)C)C(=O)CC2=CC=CC(C(=O)[O-])=C2)CC1	REAL300004426156	0	62	0.0	-90.31	454.24	10.63	-79.68
C[NH+]1CCC(N(CC(O)CC(C)(C)C)C(=O)C2CCCC(C(=O)[O-])C2)CC1	REAL300004426157	0	65	0.0	-74.66	444.63	10.08	-64.58
C[NH+]1CCC(N(CC(O)CC(C)(C)C)C(=O)C2=CC=C(C(=O)[O-])N=C2)CC1	REAL300004426158	0	58	0.0	-68.15	410.07	7.01	-61.14
C[NH+]1CCC(N(CC(O)CC(C)(C)C)C(=O)C2=CC=C(C(=O)[O-])C=N2)CC1	REAL300004426159	0	58	0.0	-67.90	425.74	9.04	-58.86
C[NH+]1CCC(N(CC(O)CC(C)(C)C)C(=O)CC(C)(C)CC(=O)[O-])CC1	REAL300004426160	0	64	0.0	-69.33	441.23	9.29	-60.04
C[NH+]1CCC(N(CC(O)CC(C)(C)C)C(=O)C2=CC=C(C(=O)[O-])C=C2F)CC1	REAL300004426161	0	59	0.0	-74.51	417.92	9.61	-64.90
C[NH+]1CCC(N(CC(O)CC(C)(C)C)C(=O)C2=CN=C(C(=O)[O-])C=N2)CC1	REAL300004426162	0	57	0.0	-70.57	420.31	7.32	-63.25
C[NH+]1CCC(N(CC(O)CC(C)(C)C)C(=O)[C@H]2CC[C@H](C(=O)[O-])CC2)CC1	REAL300004426163	0	65	0.0	-70.67	446.01	10.12	-60.55
C[NH+]1CCC(N(CC(O)CC(C)(C)C)C(=O)C2CCC(C(=O)[O-])CC2)CC1	REAL300004426164	0	65	0.0	-72.74	453.91	9.97	-62.77
C[NH+]1CCC(N(CC(O)CC(C)(C)C)C(=O)CC2=CC=C(C(=O)[O-])C=C2)CC1	REAL300004426165	0	62	0.0	-77.94	456.45	10.68	-67.26
C[NH+]1CCC(N(CC(O)CC(C)(C)C)C(=O)CN2C=C(C(=O)[O-])N=N2)CC1	REAL300004426166	0	58	0.0	-97.50	426.94	6.64	-90.86
CC1=NC(C(=O)N(CC(O)CC(C)(C)C)C2CC[NH+](C)CC2)=CC=C1C(=O)[O-]	REAL300004426167	0	61	0.0	-67.50	431.38	9.40	-58.10
C[NH+]1CCC(N(CC(O)CC(C)(C)C)C(=O)C2=CC=C(C(=O)[O-])C=C2)CC1	REAL300004426168	0	59	0.0	-72.04	413.06	9.55	-62.49
C[NH+]1CCC(N(CC(O)CC(C)(C)C)C(=O)[C@H]2CC[C@@H](C(=O)[O-])C2)CC1	REAL300004426169	0	62	0.0	-73.72	434.68	9.64	-64.08
C[NH+]1CCC(N(CC(O)CC(C)(C)C)C(=O)C2=CC=CC(CC(=O)[O-])=C2)CC1	REAL300004426170	0	62	0.0	-85.69	439.55	9.85	-75.84
C[NH+]1CCC(N(CC(O)CC(C)(C)C)C(=O)C2=C(CC(=O)[O-])OC=C2)CC1	REAL300004426171	0	59	0.0	-72.82	423.95	8.30	-64.52
CC1=COC(CC(=O)[O-])=C1C(=O)N(CC(O)CC(C)(C)C)C1CC[NH+](C)CC1	REAL300004426172	0	62	0.0	-79.74	445.59	8.76	-70.98
C[NH+]1CCC(N(CC(O)CC(C)(C)C)C(=O)C2=CC(C(=O)[O-])=CC=N2)CC1	REAL300004426173	0	58	0.0	-70.70	425.45	9.14	-61.56
C[NH+]1CCC(N(CC(O)CC(C)(C)C)C(=O)CC2CCC(C(=O)[O-])CC2)CC1	REAL300004426174	0	68	0.0	-73.80	474.30	11.18	-62.62
C[NH+]1CCC(N(CC(O)CC(C)(C)C)C(=O)CC(C)(C)CC(=O)[O-])CC1	REAL300004426175	0	64	0.0	-69.33	441.23	9.29	-60.04
C[NH+]1CCC(N(CC(O)CC(C)(C)C)C(=O)CCCC(=O)[O-])CC1	REAL300004426176	0	58	0.0	-70.53	416.02	8.84	-61.69
CC(CC(=O)[O-])CC(=O)N(CC(O)CC(C)(C)C)C1CC[NH+](C)CC1	REAL300004426177	0	61	0.0	-69.99	431.12	8.97	-61.02
C[NH+]1CCC(N(CC(O)CC(C)(C)C)C(=O)C2=NOC(C(=O)[O-])=C2)CC1	REAL300004426178	0	55	0.0	-64.28	405.49	8.64	-55.64
CC1=C(C(=O)N(CC(O)CC(C)(C)C)C2CC[NH+](C)CC2)C=C(C(=O)[O-])O1	REAL300004426179	0	59	0.0	-70.00	428.43	9.11	-60.89
CC1=C(C(=O)[O-])OC(C(=O)N(CC(O)CC(C)(C)C)C2CC[NH+](C)CC2)=C1	REAL300004426180	0	59	0.0	-67.53	429.19	10.05	-57.48
C[NH+]1CCC(N(CC(O)CC(C)(C)C)C(=O)CN2C=C(C(=O)[O-])C=N2)CC1	REAL300004426181	0	59	0.0	-92.74	431.29	8.11	-84.63
C[NH+]1CCC(N(CC(O)CC(C)(C)C)C(=O)C2=CC=C(C=CC(=O)[O-])O2)CC1	REAL300004426182	0	60	0.0	-72.31	444.28	9.50	-62.81
C[NH+]1CCC(N(CC(O)CC(C)(C)C)C(=O)CCSCC(=O)[O-])CC1	REAL300004426183	0	59	0.0	-69.17	441.65	9.19	-59.98
C[NH+]1CCC(N(CC(O)CC(C)(C)C)C(=O)C2=CC=C(C(=O)[O-])C=N2)CC1	REAL300004426184	0	58	0.0	-67.90	425.74	9.04	-58.86
C[NH+]1CCC(N(CC(O)CC(C)(C)C)C(=O)COCC(=O)[O-])CC1	REAL300004426185	0	56	0.0	-72.57	410.76	7.74	-64.83
CN1N=C(C(=O)[O-])C=C1C(=O)N(CC(O)CC(C)(C)C)C1CC[NH+](C)CC1	REAL300004426186	0	59	0.0	-75.19	437.27	8.27	-66.92
C[C@@H]1C[C@H](C(=O)N(CC(O)CC(C)(C)C)C2CC[NH+](C)CC2)O[C@H]1C(=O)[O-]	REAL300004426187	0	63	0.0	-74.36	445.66	9.04	-65.32
C[NH+]1CCC(N(CC(O)CC(C)(C)C)C(=O)C2=CC=C(CC(=O)[O-])C=C2)CC1	REAL300004426188	0	62	0.0	-69.68	441.21	10.04	-59.64
C[NH+]1CCC(N(CC(O)CC(C)(C)C)C(=O)C=CC2=CC(C(=O)[O-])=CO2)CC1	REAL300004426189	0	60	0.0	-72.78	450.48	9.46	-63.32
C[NH+]1CCC(N(CC(O)CC(C)(C)C)C(=O)C=CC2=CC=C(C(=O)[O-])O2)CC1	REAL300004426190	0	60	0.0	-73.39	452.11	9.81	-63.58
C[NH+]1CCC(N(CC(O)CC(C)(C)C)C(=O)[C@H]2CC[C@@H](C(=O)[O-])C2)CC1	REAL300004426191	0	62	0.0	-73.72	434.68	9.64	-64.08
CC1=CC=C(C(=O)N(CC(O)CC(C)(C)C)C2CC[NH+](C)CC2)C=C1C(=O)[O-]	REAL300004426192	0	62	0.0	-72.43	444.17	10.04	-62.39
C[NH+]1CCC(N(CC(O)CC(C)(C)C)C(=O)C2=CN=CC(C(=O)[O-])=C2)CC1	REAL300004426193	0	58	0.0	-69.02	422.97	7.63	-61.39
CC1=NC=C(C(=O)[O-])C=C1C(=O)N(CC(O)CC(C)(C)C)C1CC[NH+](C)CC1	REAL300004426194	0	61	0.0	-67.48	446.49	8.54	-58.94
C[NH+]1CCC(N(CC(O)CC(C)(C)C)C(=O)CN2C=CC(C(=O)[O-])=N2)CC1	REAL300004426195	0	59	0.0	-84.08	437.30	8.00	-76.08
C[NH+]1CCC(N(CC(O)CC(C)(C)C)C(=O)[C@H]2CC[C@H]2C(=O)[O-])CC1	REAL300004426196	0	59	0.0	-61.31	407.82	10.42	-50.89
C[NH+]1CCC(N(CC(O)CC(C)(C)C)C(=O)[C@H]2CC[C@@H](CCC(=O)[O-])O2)CC1	REAL300004426197	0	66	0.0	-75.34	470.08	10.05	-65.29
C[NH+]1CCC(N(CC(O)CC(C)(C)C)C(=O)CC[C@@H]2C[C@H](C(=O)[O-])CO2)CC1	REAL300004426198	0	66	0.0	-81.57	472.13	9.31	-72.26
C[NH+]1CCC(N(CC(O)CC(C)(C)C)C(=O)[C@H]2CC[C@H]2C(=O)[O-])CC1	REAL300004426199	0	59	0.0	-61.31	407.82	10.42	-50.89
C[NH+]1CCC(N(CC(O)CC(C)(C)C)C(=O)[C@H]2C[C@H]2C(=O)[O-])CC1	REAL300004426200	0	56	0.0	-89.77	399.75	8.80	-80.97
CC1=C(C(=O)N(CC(O)CC(C)(C)C)C2CC[NH+](C)CC2)OC(C(=O)[O-])=C1	REAL300004426201	0	59	0.0	-68.09	429.55	10.06	-58.03
CCC(C(=O)[O-])C(=O)N(CC(O)CC(C)(C)C)C1CC[NH+](C)CC1	REAL300004426202	0	58	0.0	-69.11	408.29	8.78	-60.33
CC(C)C(C(=O)[O-])C(=O)N(CC(O)CC(C)(C)C)C1CC[NH+](C)CC1	REAL300004426203	0	61	0.0	-69.65	430.16	8.52	-61.13
C[NH+]1CCC(N(CC(O)CC(C)(C)C)C(=O)[C@H]2CCCC[C@H]2C(=O)[O-])CC1	REAL300004426204	0	65	0.0	-63.86	436.45	10.31	-53.55
C[NH+]1CCC(N(CC(O)CC(C)(C)C)C(=O)CN2CCCC(C(=O)[O-])C2)CC1	REAL300004426205	1	67	0.0	-65.78	462.15	7.94	-57.84
C[NH+]1CCC(N(CC(O)CC(C)(C)C)C(=O)[C@@H]2C[C@H]2C(=O)[O-])CC1	REAL300004426206	0	56	0.0	-71.85	407.09	8.48	-63.37
C[NH+]1CCC(N(CC(O)CC(C)(C)C)C(=O)C2CC3(CC3C(=O)[O-])C2)CC1	REAL300004426207	0	63	0.0	-66.75	445.21	10.85	-55.90
C[NH+]1CCC(N(CC(O)CC(C)(C)C)C(=O)[C@H]2C[C@@H](C(=O)[O-])C2)CC1	REAL300004426208	0	59	0.0	-82.59	415.49	8.87	-73.72
CC(C)[C@@]1(C(=O)[O-])C[C@@H]1C(=O)N(CC(O)CC(C)(C)C)C1CC[NH+](C)CC1	REAL300004426209	0	65	0.0	-80.96	459.51	9.98	-70.98
CC1=CC=C(C(=O)[O-])C=C1C(=O)N(CC(O)CC(C)(C)C)C1CC[NH+](C)CC1	REAL300004426210	0	62	0.0	-68.30	449.92	10.42	-57.88
C[NH+]1CCC(N(CC(O)CC(C)(C)C)C(=O)C2CC(C)(C(=O)[O-])C2)CC1	REAL300004426211	0	62	0.0	-69.08	440.15	9.30	-59.78
C[NH+]1CCC(N(CC(O)CC(C)(C)C)C(=O)C2=CC(C(=O)[O-])=NN2)CC1	REAL300004426212	0	56	0.0	-80.44	407.35	6.59	-73.85
CC1=C(C(=O)[O-])C=NC=C1C(=O)N(CC(O)CC(C)(C)C)C1CC[NH+](C)CC1	REAL300004426213	0	61	0.0	-71.39	439.98	8.46	-62.93
CCCC(C(=O)[O-])C(=O)N(CC(O)CC(C)(C)C)C1CC[NH+](C)CC1	REAL300004426214	0	61	0.0	-57.29	429.04	8.88	-48.41
CC1=CC(C(=O)[O-])=CC=C1C(=O)N(CC(O)CC(C)(C)C)C1CC[NH+](C)CC1	REAL300004426215	0	62	0.0	-75.99	450.91	10.34	-65.65
C[NH+]1CCC(N(CC(O)CC(C)(C)C)C(=O)C2CC3(CC(C(=O)[O-])C3)C2)CC1	REAL300004426216	0	66	0.0	-78.63	464.37	10.77	-67.86
CN1C(C(=O)[O-])=CC=C1C(=O)N(CC(O)CC(C)(C)C)C1CC[NH+](C)CC1	REAL300004426217	0	60	0.0	-65.09	429.28	9.27	-55.82
C[NH+]1CCC(N(CC(O)CC(C)(C)C)C(=O)CC2(CC(=O)[O-])CC2)CC1	REAL300004426218	0	62	0.0	-69.44	444.67	9.65	-59.79
C[NH+]1CCC(N(CC(O)CC(C)(C)C)C(=O)C2=CSC(C(=O)[O-])=N2)CC1	REAL300004426219	0	55	0.0	-62.58	415.58	7.66	-54.92
COC(C(=O)[O-])C(=O)N(CC(O)CC(C)(C)C)C1CC[NH+](C)CC1	REAL300004426220	0	56	0.0	-59.43	400.83	7.54	-51.89
C[NH+]1CCC(N(CC(O)CC(C)(C)C)C(=O)[C@@]2(C)C[C@H]2C(=O)[O-])CC1	REAL300004426221	0	59	0.0	-80.36	402.96	9.28	-71.08
CC1=C(C(=O)N(CC(O)CC(C)(C)C)C2CC[NH+](C)CC2)C=C(C(=O)[O-])S1	REAL300004426222	0	59	0.0	-69.49	423.60	8.92	-60.57
CC(C(=O)[O-])C(=O)N(CC(O)CC(C)(C)C)C1CC[NH+](C)CC1	REAL300004426223	0	55	0.0	-60.62	393.15	7.78	-52.84
CC1=C(C(=O)[O-])C=CC=C1C(=O)N(CC(O)CC(C)(C)C)C1CC[NH+](C)CC1	REAL300004426224	0	62	0.0	-75.12	442.00	10.38	-64.74
C[NH+]1CCC(N(CC(O)CC(C)(C)C)C(=O)C2=CC(C(=O)[O-])=CS2)CC1	REAL300004426225	0	56	0.0	-80.34	409.40	8.81	-71.53
C[NH+]1CCC(N(CC(O)CC(C)(C)C)C(=O)[C@@H]2[C@H]3CC[C@H](O3)[C@@H]2C(=O)[O-])CC1	REAL300004426226	0	64	0.0	-62.40	447.66	9.00	-53.40
CC(C)[C@]1(C(=O)N(CC(O)CC(C)(C)C)C2CC[NH+](C)CC2)C[C@H]1C(=O)[O-]	REAL300004426227	0	65	0.0	-98.05	436.64	10.59	-87.46
C[NH+]1CCC(N(CC(O)CC(C)(C)C)C(=O)CC2=CC(C(=O)[O-])=CS2)CC1	REAL300004426228	0	59	0.0	-76.78	447.97	9.73	-67.05
C[NH+]1CCC(N(CC(O)CC(C)(C)C)C(=O)[C@H]2[C@@H](C(=O)[O-])C2(C)C)CC1	REAL300004426229	0	62	0.0	-70.71	432.64	9.43	-61.28
O=C([O-])C1CCC[N@@H+](CC(=O)N2CCCC(O)(C(F)(F)F)CC2)C1	REAL300004426307	0	47	0.0	-47.12	345.72	6.13	-40.99
O=C([O-])C1CCC[N@H+](CC(=O)N2CCCC(O)(C(F)(F)F)CC2)C1	REAL300004426307	1	47	0.0	-50.58	352.80	6.59	-43.99
O=C([O-])C1=CC=C(C(=O)N2CCC[C@@H](C[NH+]3CCOCC3)C2)C=C1	REAL300004426359	0	48	0.0	-77.08	360.60	8.39	-68.69
O=C([O-])COC1=CC=CC(C(=O)N2CCC[C@@H](C[NH+]3CCOCC3)C2)=C1	REAL300004426360	0	52	0.0	-79.84	391.65	8.66	-71.18
O=C([O-])C1=CC=CC(C(=O)N2CCC[C@@H](C[NH+]3CCOCC3)C2)=C1	REAL300004426361	0	48	0.0	-82.27	360.65	8.40	-73.87
O=C([O-])C1=CC=C(C(=O)N2CCC[C@@H](C[NH+]3CCOCC3)C2)S1	REAL300004426362	1	45	0.0	-75.14	351.60	7.47	-67.67
O=C([O-])C1=CC=CC(C(=O)N2CCC[C@@H](C[NH+]3CCOCC3)C2)=N1	REAL300004426363	1	47	0.0	-68.76	356.95	7.35	-61.41
CC(SC1=CC=CC=C1C(=O)N1CCC[C@@H](C[NH+]2CCOCC2)C1)C(=O)[O-]	REAL300004426364	0	55	0.0	-71.98	418.24	10.17	-61.81
O=C([O-])C1=CC=C(CCC(=O)N2CCC[C@@H](C[NH+]3CCOCC3)C2)C=C1	REAL300004426365	0	54	0.0	-80.77	407.04	10.22	-70.55
O=C([O-])C1=CC(C(=O)N2CCC[C@@H](C[NH+]3CCOCC3)C2)=CC=N1	REAL300004426366	0	47	0.0	-84.68	356.49	6.65	-78.03
O=C([O-])C1=CC=C(C=CC(=O)N2CCC[C@@H](C[NH+]3CCOCC3)C2)C=C1	REAL300004426367	0	52	0.0	-80.41	394.38	9.90	-70.51
O=C([O-])C1=CC(C(=O)N2CCC[C@@H](C[NH+]3CCOCC3)C2)=CC([N+](=O)[O-])=C1	REAL300004426368	1	50	0.0	-68.84	388.77	9.06	-59.78
O=C([O-])C1=CC(C(=O)N2CCC[C@@H](C[NH+]3CCOCC3)C2)=CC([N+](=O)[O-])=C1	REAL300004426369	1	50	0.0	-68.84	388.77	9.06	-59.78
O=C([O-])C1=NN(C2=CC=CC=C2)C(C(=O)N2CCC[C@@H](C[NH+]3CCOCC3)C2)=C1	REAL300004426370	0	55	0.0	-81.97	416.12	9.37	-72.60
O=C([O-])C1=CC=C(C(=O)N2CCC[C@@H](C[NH+]3CCOCC3)C2)O1	REAL300004426371	1	45	0.0	-68.34	344.44	7.01	-61.33
O=C([O-])C1=CC=CC=C1CCC(=O)N1CCC[C@@H](C[NH+]2CCOCC2)C1	REAL300004426372	0	54	0.0	-72.64	398.00	9.97	-62.67
CC1=CC(C(=O)N2CCC[C@@H](C[NH+]3CCOCC3)C2)=CC(C)=C1OCC(=O)[O-]	REAL300004426373	0	58	0.0	-76.29	431.59	10.06	-66.23
O=C([O-])C1=CC=CC(CC(=O)N2CCC[C@@H](C[NH+]3CCOCC3)C2)=C1	REAL300004426374	0	51	0.0	-80.29	386.02	9.41	-70.88
O=C([O-])C1CCCC(C(=O)N2CCC[C@@H](C[NH+]3CCOCC3)C2)C1	REAL300004426375	0	54	0.0	-70.63	386.37	8.82	-61.81
O=C([O-])C1=CC=C(C(=O)N2CCC[C@@H](C[NH+]3CCOCC3)C2)C=N1	REAL300004426376	1	47	0.0	-78.29	354.35	6.46	-71.83
O=C([O-])C1=CC=C(C(=O)N2CCC[C@@H](C[NH+]3CCOCC3)C2)N=C1	REAL300004426377	1	47	0.0	-67.38	355.96	7.45	-59.93
CC(C)(CC(=O)[O-])CC(=O)N1CCC[C@@H](C[NH+]2CCOCC2)C1	REAL300004426378	0	53	0.0	-75.06	370.15	8.17	-66.89
O=C([O-])C1=CC=C(C(=O)N2CCC[C@@H](C[NH+]3CCOCC3)C2)C(F)=C1	REAL300004426379	1	48	0.0	-73.43	365.32	8.42	-65.01
O=C([O-])C1=CN=C(C(=O)N2CCC[C@@H](C[NH+]3CCOCC3)C2)C=N1	REAL300004426380	1	46	0.0	-70.09	351.65	5.56	-64.53
O=C([O-])[C@H]1CC[C@H](C(=O)N2CCC[C@@H](C[NH+]3CCOCC3)C2)CC1	REAL300004426381	0	54	0.0	-75.73	385.45	8.76	-66.97
O=C([O-])C1CCC(C(=O)N2CCC[C@@H](C[NH+]3CCOCC3)C2)CC1	REAL300004426382	0	54	0.0	-76.33	386.78	8.81	-67.52
O=C([O-])C1=CC=C(CC(=O)N2CCC[C@@H](C[NH+]3CCOCC3)C2)C=C1	REAL300004426383	0	51	0.0	-85.81	385.70	9.43	-76.38
O=C([O-])C1=CN(CC(=O)N2CCC[C@@H](C[NH+]3CCOCC3)C2)N=N1	REAL300004426384	0	47	0.0	-87.21	362.86	5.35	-81.86
CC1=NC(C(=O)N2CCC[C@@H](C[NH+]3CCOCC3)C2)=CC=C1C(=O)[O-]	REAL300004426385	1	50	0.0	-70.92	375.78	8.10	-62.82
O=C([O-])C1=CC=C(C(=O)N2CCC[C@@H](C[NH+]3CCOCC3)C2)C=C1	REAL300004426386	0	48	0.0	-77.08	360.60	8.39	-68.69
O=C([O-])[C@@H]1CC[C@H](C(=O)N2CCC[C@@H](C[NH+]3CCOCC3)C2)C1	REAL300004426387	0	51	0.0	-80.88	363.64	8.07	-72.81
O=C([O-])CC1=CC=CC(C(=O)N2CCC[C@@H](C[NH+]3CCOCC3)C2)=C1	REAL300004426388	0	51	0.0	-79.92	382.82	9.17	-70.75
O=C([O-])CC1=C(C(=O)N2CCC[C@@H](C[NH+]3CCOCC3)C2)C=CO1	REAL300004426389	1	48	0.0	-74.87	361.05	7.38	-67.49
CC1=COC(CC(=O)[O-])=C1C(=O)N1CCC[C@@H](C[NH+]2CCOCC2)C1	REAL300004426390	1	51	0.0	-72.21	391.10	8.24	-63.97
O=C([O-])C1=CC=NC(C(=O)N2CCC[C@@H](C[NH+]3CCOCC3)C2)=C1	REAL300004426391	1	47	0.0	-71.42	355.98	7.47	-63.95
O=C([O-])C12CC(C(=O)N3CCC[C@@H](C[NH+]4CCOCC4)C3)(C1)C2	REAL300004426392	0	49	0.0	-76.12	359.13	8.05	-68.07
O=C([O-])C1(C(=O)N2CCC[C@@H](C[NH+]3CCOCC3)C2)CCC1	REAL300004426393	0	48	0.0	-66.06	344.23	7.20	-58.86
O=C([O-])C1CCC(CC(=O)N2CCC[C@@H](C[NH+]3CCOCC3)C2)CC1	REAL300004426394	0	57	0.0	-80.95	405.78	9.69	-71.26
O=C([O-])C12CCC(C(=O)N3CCC[C@@H](C[NH+]4CCOCC4)C3)(CC1)C2	REAL300004426395	0	55	0.0	-92.66	387.44	8.80	-83.86
O=C([O-])C12CCC(C(=O)N3CCC[C@@H](C[NH+]4CCOCC4)C3)(CC1)CC2	REAL300004426396	0	58	0.0	-78.94	396.01	9.03	-69.91
CC(C)(CC(=O)[O-])CC(=O)N1CCC[C@@H](C[NH+]2CCOCC2)C1	REAL300004426397	0	53	0.0	-75.06	370.15	8.17	-66.89
CC(CC(=O)[O-])CC(=O)N1CCC[C@@H](C[NH+]2CCOCC2)C1	REAL300004426398	0	50	0.0	-77.24	360.37	7.79	-69.45
O=C([O-])C1=C2N=CC=C(C(=O)N3CCC[C@@H](C[NH+]4CCOCC4)C3)N2N=C1	REAL300004426399	1	50	0.0	-90.12	389.00	7.41	-82.71
O=C([O-])CC1=C(C(=O)N2CCC[C@@H](C[NH+]3CCOCC3)C2)NC2=CC=CC=C21	REAL300004426400	0	55	0.0	-79.95	413.13	9.54	-70.41
O=C([O-])C1=CC(C(=O)N2CCC[C@@H](C[NH+]3CCOCC3)C2)=NO1	REAL300004426401	1	44	0.0	-65.86	338.90	6.53	-59.33
O=C([O-])C1(C(=O)N2CCC[C@@H](C[NH+]3CCOCC3)C2)CCCC1	REAL300004426402	0	51	0.0	-67.22	353.34	7.64	-59.58
CC1=C(C(=O)N2CCC[C@@H](C[NH+]3CCOCC3)C2)C=C(C(=O)[O-])O1	REAL300004426403	1	48	0.0	-73.53	366.74	7.67	-65.86
CC1=C(C(=O)[O-])OC(C(=O)N2CCC[C@@H](C[NH+]3CCOCC3)C2)=C1	REAL300004426404	1	48	0.0	-68.78	362.33	7.59	-61.19
O=C([O-])C1=CN(CC(=O)N2CCC[C@@H](C[NH+]3CCOCC3)C2)N=C1	REAL300004426405	0	48	0.0	-83.90	367.74	6.84	-77.06
O=C([O-])C=CC1=CC=C(C(=O)N2CCC[C@@H](C[NH+]3CCOCC3)C2)O1	REAL300004426406	1	49	0.0	-70.80	378.01	8.31	-62.49
O=C([O-])C1(C(=O)N2CCC[C@@H](C[NH+]3CCOCC3)C2)CC2(CCC2)C1	REAL300004426407	0	55	0.0	-63.05	387.79	8.96	-54.09
O=C([O-])COC1=CC=C(C(=O)N2CCC[C@@H](C[NH+]3CCOCC3)C2)C=C1	REAL300004426408	0	52	0.0	-76.62	389.46	8.63	-67.99
O=C([O-])CSCCC(=O)N1CCC[C@@H](C[NH+]2CCOCC2)C1	REAL300004426409	0	48	0.0	-74.13	370.86	7.93	-66.20
O=C([O-])C1=CC=C(C(=O)N2CCC[C@@H](C[NH+]3CCOCC3)C2)N=C1	REAL300004426410	1	47	0.0	-67.38	355.96	7.45	-59.93
O=C([O-])COCC(=O)N1CCC[C@@H](C[NH+]2CCOCC2)C1	REAL300004426411	0	45	0.0	-80.69	339.94	6.63	-74.06
CN1N=C(C(=O)[O-])C=C1C(=O)N1CCC[C@@H](C[NH+]2CCOCC2)C1	REAL300004426412	0	48	0.0	-78.26	359.67	6.07	-72.19
C[C@@H]1C[C@H](C(=O)N2CCC[C@@H](C[NH+]3CCOCC3)C2)O[C@H]1C(=O)[O-]	REAL300004426413	0	52	0.0	-84.36	379.42	8.08	-76.28
CC(C)(CCC(=O)[O-])C(=O)N1CCC[C@@H](C[NH+]2CCOCC2)C1	REAL300004426414	0	53	0.0	-89.81	369.79	7.67	-82.14
O=C([O-])CC1=CC=C(C(=O)N2CCC[C@@H](C[NH+]3CCOCC3)C2)C=C1	REAL300004426415	0	51	0.0	-72.08	382.75	9.17	-62.91
O=C([O-])C=CC1=CC=C(C(=O)N2CCC[C@@H](C[NH+]3CCOCC3)C2)C=C1	REAL300004426416	0	52	0.0	-78.51	392.69	9.69	-68.82
O=C([O-])C1=COC(C=CC(=O)N2CCC[C@@H](C[NH+]3CCOCC3)C2)=C1	REAL300004426417	0	49	0.0	-80.99	378.82	8.15	-72.84
O=C([O-])CCC1=CC=CC=C1C(=O)N1CCC[C@@H](C[NH+]2CCOCC2)C1	REAL300004426418	0	54	0.0	-69.41	398.98	9.89	-59.52
O=C([O-])C1=C(COCC(=O)N2CCC[C@@H](C[NH+]3CCOCC3)C2)OC=N1	REAL300004426419	0	51	0.0	-87.23	393.75	4.50	-82.73
O=C([O-])C1=CC=C(C=CC(=O)N2CCC[C@@H](C[NH+]3CCOCC3)C2)O1	REAL300004426420	0	49	0.0	-69.85	380.38	8.50	-61.35
O=C([O-])[C@@H]1CC[C@H](C(=O)N2CCC[C@@H](C[NH+]3CCOCC3)C2)C1	REAL300004426421	0	51	0.0	-80.88	363.64	8.07	-72.81
CC1=CC=C(C(=O)N2CCC[C@@H](C[NH+]3CCOCC3)C2)C=C1C(=O)[O-]	REAL300004426422	0	51	0.0	-82.32	375.73	8.88	-73.44
O=C([O-])C1=CN=CC(C(=O)N2CCC[C@@H](C[NH+]3CCOCC3)C2)=C1	REAL300004426423	1	47	0.0	-69.08	354.84	6.57	-62.51
CC1=NC=C(C(=O)[O-])C=C1C(=O)N1CCC[C@@H](C[NH+]2CCOCC2)C1	REAL300004426424	1	50	0.0	-71.02	374.85	7.19	-63.83
O=C([O-])C1=NN(CC(=O)N2CCC[C@@H](C[NH+]3CCOCC3)C2)C=C1	REAL300004426425	0	48	0.0	-92.46	367.08	6.87	-85.59
O=C([O-])C1=NN(CCCC(=O)N2CCC[C@@H](C[NH+]3CCOCC3)C2)C=C1	REAL300004426426	0	54	0.0	-93.38	410.68	8.27	-85.11
O=C([O-])[C@@H]1CC[C@@H]1C(=O)N1CCC[C@@H](C[NH+]2CCOCC2)C1	REAL300004426427	0	48	0.0	-68.32	347.07	7.48	-60.84
O=C([O-])CC[C@@H]1CC[C@H](C(=O)N2CCC[C@@H](C[NH+]3CCOCC3)C2)O1	REAL300004426428	0	55	0.0	-84.10	401.53	8.51	-75.59
O=C([O-])[C@@H]1CO[C@H](CCC(=O)N2CCC[C@@H](C[NH+]3CCOCC3)C2)C1	REAL300004426429	0	55	0.0	-74.69	403.15	7.55	-67.14
O=C([O-])[C@@H]1CC[C@@H]1C(=O)N1CCC[C@@H](C[NH+]2CCOCC2)C1	REAL300004426430	0	48	0.0	-68.32	347.07	7.48	-60.84
CC1=C(C(=O)N2CCC[C@@H](C[NH+]3CCOCC3)C2)OC(C(=O)[O-])=C1	REAL300004426431	1	48	0.0	-70.66	362.51	7.75	-62.91
O=C([O-])[C@H]1C2C=CC(CC2)[C@H]1C(=O)N1CCC[C@@H](C[NH+]2CCOCC2)C1	REAL300004426432	0	56	0.0	-59.14	386.40	9.92	-49.22
CC(C)C(C(=O)[O-])C(=O)N1CCC[C@@H](C[NH+]2CCOCC2)C1	REAL300004426433	0	50	0.0	-65.26	351.79	7.36	-57.90
O=C([O-])[C@@H]1CCCC[C@@H]1C(=O)N1CCC[C@@H](C[NH+]2CCOCC2)C1	REAL300004426434	0	54	0.0	-73.75	374.57	9.11	-64.64
O=C([O-])C1CCC[N@H+](CC(=O)N2CCC[C@@H](CN3CCOCC3)C2)C1	REAL300004426435	1	56	0.0	-44.89	394.42	6.46	-38.43
O=C([O-])C1CCC[N@@H+](CC(=O)N2CCC[C@@H](CN3CCOCC3)C2)C1	REAL300004426435	1	56	0.0	-45.34	395.63	6.48	-38.86
O=C([O-])C1(C(=O)N2CCC[C@@H](C[NH+]3CCOCC3)C2)CC1C1=CC=CC=C1	REAL300004426436	0	55	0.0	-74.66	406.31	10.31	-64.35
O=C([O-])CC1=C(C(=O)N2CCC[C@@H](C[NH+]3CCOCC3)C2)NC2=CC=CC=C21	REAL300004426437	0	55	0.0	-79.95	413.13	9.54	-70.41
O=C([O-])C1=CN(CC(=O)N2CCC[C@@H](C[NH+]3CCOCC3)C2)C2=CC=CC=C12	REAL300004426438	0	55	0.0	-92.87	418.99	10.81	-82.06
O=C([O-])C1CC12CC(C(=O)N1CCC[C@@H](C[NH+]3CCOCC3)C1)C2	REAL300004426439	0	52	0.0	-71.77	382.86	9.05	-62.72
O=C([O-])[C@H]1C[C@@H](C(=O)N2CCC[C@@H](C[NH+]3CCOCC3)C2)C1	REAL300004426440	0	48	0.0	-79.61	352.49	7.68	-71.93
CC(C)[C@@]1(C(=O)[O-])C[C@@H]1C(=O)N1CCC[C@@H](C[NH+]2CCOCC2)C1	REAL300004426441	0	54	0.0	-84.17	390.68	9.79	-74.38
CC1=CC=C(C(=O)[O-])C=C1C(=O)N1CCC[C@@H](C[NH+]2CCOCC2)C1	REAL300004426442	0	51	0.0	-75.55	378.87	9.01	-66.54
CC1(C(=O)[O-])CC(C(=O)N2CCC[C@@H](C[NH+]3CCOCC3)C2)C1	REAL300004426443	0	51	0.0	-78.46	369.57	8.08	-70.38
O=C([O-])C1=C(C(=O)N2CCC[C@@H](C[NH+]3CCOCC3)C2)C=CS1	REAL300004426444	1	45	0.0	-71.48	350.31	8.38	-63.10
O=C([O-])C1=NNC(C(=O)N2CCC[C@@H](C[NH+]3CCOCC3)C2)=C1	REAL300004426445	0	45	0.0	-78.96	342.63	5.16	-73.80
CC1=C(C(=O)[O-])C=NC=C1C(=O)N1CCC[C@@H](C[NH+]2CCOCC2)C1	REAL300004426446	1	50	0.0	-71.58	370.61	7.05	-64.53
CCCC(C(=O)[O-])C(=O)N1CCC[C@@H](C[NH+]2CCOCC2)C1	REAL300004426447	0	50	0.0	-63.64	362.79	7.75	-55.89
CC1=CC(C(=O)[O-])=CC=C1C(=O)N1CCC[C@@H](C[NH+]2CCOCC2)C1	REAL300004426448	0	51	0.0	-75.84	381.10	9.01	-66.83
O=C([O-])C1=CC=C(C(=O)N2CCC[C@@H](C[NH+]3CCOCC3)C2)C(Cl)=C1	REAL300004426449	1	48	0.0	-72.88	373.69	8.83	-64.05
O=C([O-])C1CC2(C1)CC(C(=O)N1CCC[C@@H](C[NH+]3CCOCC3)C1)C2	REAL300004426450	0	55	0.0	-74.28	401.47	9.57	-64.71
COC1=CC(C(=O)[O-])=NC(C(=O)N2CCC[C@@H](C[NH+]3CCOCC3)C2)=C1	REAL300004426451	1	51	0.0	-65.02	386.24	6.76	-58.26
CN1C(C(=O)[O-])=CC=C1C(=O)N1CCC[C@@H](C[NH+]2CCOCC2)C1	REAL300004426452	0	49	0.0	-74.17	360.97	7.58	-66.59
O=C([O-])C1(C(=O)N2CCC[C@@H](C[NH+]3CCOCC3)C2)CC=CC1	REAL300004426453	0	49	0.0	-63.22	346.94	7.61	-55.61
O=C([O-])CCC1=CC=C(C(=O)N2CCC[C@@H](C[NH+]3CCOCC3)C2)C=C1	REAL300004426454	0	54	0.0	-76.36	401.44	9.92	-66.44
CC1=NNC(C(=O)N2CCC[C@@H](C[NH+]3CCOCC3)C2)=C1C(=O)[O-]	REAL300004426455	0	48	0.0	-79.32	354.33	6.56	-72.76
O=C([O-])CC1(CC(=O)N2CCC[C@@H](C[NH+]3CCOCC3)C2)CC1	REAL300004426456	0	51	0.0	-68.27	374.85	8.50	-59.77
O=C([O-])C1C(F)(F)C12CC(C(=O)N1CCC[C@@H](C[NH+]3CCOCC3)C1)C2	REAL300004426457	0	52	0.0	-73.31	394.11	9.15	-64.16
O=C([O-])C1=NC(C(=O)N2CCC[C@@H](C[NH+]3CCOCC3)C2)=CS1	REAL300004426458	1	44	0.0	-64.45	348.12	6.35	-58.10
COC(C(=O)[O-])C(=O)N1CCC[C@@H](C[NH+]2CCOCC2)C1	REAL300004426459	0	45	0.0	-64.06	331.83	6.02	-58.04
C[C@]1(C(=O)N2CCC[C@@H](C[NH+]3CCOCC3)C2)C[C@H]1C(=O)[O-]	REAL300004426460	0	48	0.0	-73.23	353.04	7.44	-65.79
CC1=C(C(=O)N2CCC[C@@H](C[NH+]3CCOCC3)C2)C=C(C(=O)[O-])S1	REAL300004426461	0	48	0.0	-71.31	368.22	8.17	-63.14
O=C([O-])C1=CC2=C(S1)SC(C(=O)N1CCC[C@@H](C[NH+]3CCOCC3)C1)=C2	REAL300004426462	1	48	0.0	-78.91	388.96	8.98	-69.93
COC1=CC(C(=O)[O-])=C(Cl)C(C(=O)N2CCC[C@@H](C[NH+]3CCOCC3)C2)=C1	REAL300004426463	1	52	0.0	-76.09	401.57	8.03	-68.06
CC1=C(C(=O)[O-])C=CC(F)=C1C(=O)N1CCC[C@@H](C[NH+]2CCOCC2)C1	REAL300004426464	1	51	0.0	-69.17	389.76	9.12	-60.05
O=C([O-])C1=C2C=C(C(=O)N3CCC[C@@H](C[NH+]4CCOCC4)C3)SC2=CC=C1	REAL300004426465	1	51	0.0	-83.50	394.32	9.68	-73.82
O=C([O-])C1=NC=CC=C1CCC(=O)N1CCC[C@@H](C[NH+]2CCOCC2)C1	REAL300004426466	0	53	0.0	-77.65	394.69	8.22	-69.43
O=C([O-])C12CC(C(=O)N3CCC[C@@H](C[NH+]4CCOCC4)C3)(C1)OC2	REAL300004426467	0	50	0.0	-72.27	368.85	6.54	-65.73
O=C([O-])C1=CC=C(/C=C/C(=O)N2CCC[C@@H](C[NH+]3CCOCC3)C2)C=C1	REAL300004426468	0	52	0.0	-80.46	394.42	9.91	-70.55
CC1CC1(C(=O)[O-])C(=O)N1CCC[C@@H](C[NH+]2CCOCC2)C1	REAL300004426469	0	48	0.0	-62.01	349.66	7.62	-54.39
O=C([O-])C1(C(=O)N2CCC[C@@H](C[NH+]3CCOCC3)C2)CC2(CCC2)C1	REAL300004426470	0	55	0.0	-63.05	387.79	8.96	-54.09
CN1N=CC(C(=O)[O-])=C1C(=O)N1CCC[C@@H](C[NH+]2CCOCC2)C1	REAL300004426471	0	48	0.0	-73.01	367.95	6.04	-66.97
O=C([O-])C1=CSC2=C1NC(C(=O)N1CCC[C@@H](C[NH+]3CCOCC3)C1)=C2	REAL300004426472	0	49	0.0	-70.74	382.88	7.94	-62.80
O=C([O-])C1=CC2=C(C=C(C(=O)N3CCC[C@@H](C[NH+]4CCOCC4)C3)N2)S1	REAL300004426473	0	49	0.0	-77.18	383.21	8.08	-69.10
O=C([O-])C1=COC2=C1NC(C(=O)N1CCC[C@@H](C[NH+]3CCOCC3)C1)=C2	REAL300004426474	0	49	0.0	-71.62	374.22	7.08	-64.54
CC1=C(C(=O)[O-])C=CC=C1C(=O)N1CCC[C@@H](C[NH+]2CCOCC2)C1	REAL300004426475	0	51	0.0	-76.00	375.13	8.89	-67.11
O=C([O-])C1=CC=C(C=CC(=O)N2CCC[C@@H](C[NH+]3CCOCC3)C2)C=N1	REAL300004426476	0	51	0.0	-83.54	390.07	8.12	-75.42
C=C1CCC1(C(=O)[O-])C(=O)N1CCC[C@@H](C[NH+]2CCOCC2)C1	REAL300004426477	0	49	0.0	-68.51	359.72	7.73	-60.78
O=C([O-])C1=CSC(C(=O)N2CCC[C@@H](C[NH+]3CCOCC3)C2)=C1	REAL300004426478	1	45	0.0	-77.28	352.41	7.40	-69.88
O=C([O-])[C@H]1[C@@H]2CC[C@@H](O2)[C@H]1C(=O)N1CCC[C@@H](C[NH+]2CCOCC2)C1	REAL300004426479	0	53	0.0	-68.96	376.38	7.00	-61.96
O=C([O-])C1=CC=CC2=C(C(=O)N3CCC[C@@H](C[NH+]4CCOCC4)C3)C=CC=C12	REAL300004426480	0	54	0.0	-79.40	400.31	10.45	-68.95
CC(C)[C@]1(C(=O)N2CCC[C@@H](C[NH+]3CCOCC3)C2)C[C@H]1C(=O)[O-]	REAL300004426481	0	54	0.0	-70.29	382.74	8.43	-61.86
CC1=CC(C(=O)[O-])=CC=C1CC(=O)N1CCC[C@@H](C[NH+]2CCOCC2)C1	REAL300004426482	0	54	0.0	-87.29	402.81	9.95	-77.34
O=C([O-])C1=CSC(CC(=O)N2CCC[C@@H](C[NH+]3CCOCC3)C2)=C1	REAL300004426483	0	48	0.0	-84.55	377.26	8.55	-76.00
O=C([O-])C1=CC=C(CC(=O)N2CCC[C@@H](C[NH+]3CCOCC3)C2)C=C1F	REAL300004426484	0	51	0.0	-83.51	390.51	9.45	-74.06
CC1(C)[C@H](C(=O)[O-])[C@@H]1C(=O)N1CCC[C@@H](C[NH+]2CCOCC2)C1	REAL300004426485	0	51	0.0	-68.53	367.97	8.29	-60.24
O=C([O-])C1=C2CCCCC2=C(C(=O)N2CCC[C@@H](C[NH+]3CCOCC3)C2)S1	REAL300004426486	1	55	0.0	-74.38	409.27	9.93	-64.45
O=C([O-])C12CCC(C(=O)N3CCC[C@@H](C[NH+]4CCOCC4)C3)(CC1)CC2	REAL300004426487	0	58	0.0	-78.94	396.01	9.03	-69.91
CC1=CC=C(C(O)C2=CC=CC=N2)C=C1NC(=O)C[N@@H+]1CCCC(C(=O)[O-])C1	REAL300004426563	0	53	0.0	-52.54	410.27	7.83	-44.71
CC1=CC=C(C(O)C2=CC=CC=N2)C=C1NC(=O)C[N@H+]1CCCC(C(=O)[O-])C1	REAL300004426563	1	53	0.0	-52.44	406.83	7.67	-44.77
NC1=[NH+]C(C2CC2)=NC(N2CCN(C(=O)C3=CC=C(C(=O)[O-])C=C3)CC2)=N1	REAL300004426637	1	47	0.0	-65.98	377.09	10.28	-55.70
NC1=NC(C2CC2)=[NH+]C(N2CCN(C(=O)C3=CC=C(C(=O)[O-])C=C3)CC2)=N1	REAL300004426637	1	47	0.0	-64.82	375.82	10.21	-54.61
NC1=[NH+]C(C2CC2)=NC(N2CCN(C(=O)C3=CC=CC(OCC(=O)[O-])=C3)CC2)=N1	REAL300004426638	1	51	0.0	-70.40	410.33	10.65	-59.75
NC1=NC(C2CC2)=[NH+]C(N2CCN(C(=O)C3=CC=CC(OCC(=O)[O-])=C3)CC2)=N1	REAL300004426638	1	51	0.0	-57.41	408.97	10.57	-46.84
NC1=[NH+]C(C2CC2)=NC(N2CCN(C(=O)C3=CC=CC(C(=O)[O-])=C3)CC2)=N1	REAL300004426639	1	47	0.0	-73.82	378.44	10.33	-63.49
NC1=NC(C2CC2)=[NH+]C(N2CCN(C(=O)C3=CC=CC(C(=O)[O-])=C3)CC2)=N1	REAL300004426639	1	47	0.0	-73.85	377.17	10.25	-63.60
NC1=[NH+]C(C2CC2)=NC(N2CCN(C(=O)C3=CC=C(C(=O)[O-])S3)CC2)=N1	REAL300004426640	1	44	0.0	-62.77	370.14	9.45	-53.32
NC1=NC(C2CC2)=[NH+]C(N2CCN(C(=O)C3=CC=C(C(=O)[O-])S3)CC2)=N1	REAL300004426640	1	44	0.0	-60.70	368.77	9.37	-51.33
NC1=[NH+]C(C2CC2)=NC(N2CCN(C(=O)C3=CC=CC(C(=O)[O-])=N3)CC2)=N1	REAL300004426641	1	46	0.0	-57.73	374.45	9.37	-48.36
NC1=[NH+]C(C2CC2)=NC(N2CCN(C(=O)CCC3=CC=C(C(=O)[O-])C=C3)CC2)=N1	REAL300004426642	1	53	0.0	-72.45	425.05	12.20	-60.25
NC1=NC(C2CC2)=[NH+]C(N2CCN(C(=O)CCC3=CC=C(C(=O)[O-])C=C3)CC2)=N1	REAL300004426642	1	53	0.0	-70.61	423.76	12.13	-58.48
NC1=[NH+]C(C2CC2)=NC(N2CCN(C(=O)C3=CC=NC(C(=O)[O-])=C3)CC2)=N1	REAL300004426643	1	46	0.0	-63.96	374.12	8.57	-55.39
NC1=[NH+]C(C2CC2)=NC(N2CCN(C(=O)C=CC3=CC=C(C(=O)[O-])C=C3)CC2)=N1	REAL300004426644	1	51	0.0	-71.60	412.38	11.86	-59.74
NC1=NC(C2CC2)=[NH+]C(N2CCN(C(=O)C=CC3=CC=C(C(=O)[O-])C=C3)CC2)=N1	REAL300004426644	1	51	0.0	-69.78	411.09	11.79	-57.99
NC1=[NH+]C(C2CC2)=NC(N2CCN(C(=O)C3=CC=C(C(=O)[O-])O3)CC2)=N1	REAL300004426645	1	44	0.0	-56.55	362.14	8.95	-47.60
NC1=NC(C2CC2)=[NH+]C(N2CCN(C(=O)C3=CC=C(C(=O)[O-])O3)CC2)=N1	REAL300004426645	1	44	0.0	-49.63	360.86	8.89	-40.74
NC1=[NH+]C(C2CC2)=NC(N2CCN(C(=O)CCC3=CC=CC=C3C(=O)[O-])CC2)=N1	REAL300004426646	1	53	0.0	-64.02	416.36	11.93	-52.09
NC1=NC(C2CC2)=[NH+]C(N2CCN(C(=O)CCC3=CC=CC=C3C(=O)[O-])CC2)=N1	REAL300004426646	1	53	0.0	-65.22	415.11	11.86	-53.36
NC1=[NH+]C(C2CC2)=NC(N2CCN(C(=O)CC3=CC=CC(C(=O)[O-])=C3)CC2)=N1	REAL300004426647	1	50	0.0	-80.28	403.65	11.38	-68.90
NC1=NC(C2CC2)=[NH+]C(N2CCN(C(=O)CC3=CC=CC(C(=O)[O-])=C3)CC2)=N1	REAL300004426647	1	50	0.0	-79.01	402.36	11.31	-67.70
NC1=[NH+]C(C2CC2)=NC(N2CCN(C(=O)C3(C(=O)[O-])CC3)CC2)=N1	REAL300004426648	1	44	0.0	-58.47	350.48	8.83	-49.64
NC1=NC(C2CC2)=[NH+]C(N2CCN(C(=O)C3(C(=O)[O-])CC3)CC2)=N1	REAL300004426648	1	44	0.0	-50.23	349.20	8.76	-41.47
NC1=[NH+]C(C2CC2)=NC(N2CCN(C(=O)C3(C(=O)[O-])CC3)CC2)=N1	REAL300004426649	1	44	0.0	-58.47	350.48	8.83	-49.64
NC1=NC(C2CC2)=[NH+]C(N2CCN(C(=O)C3(C(=O)[O-])CC3)CC2)=N1	REAL300004426649	1	44	0.0	-50.23	349.20	8.76	-41.47
NC1=[NH+]C(C2CC2)=NC(N2CCN(C(=O)C3CCCC(C(=O)[O-])C3)CC2)=N1	REAL300004426650	1	53	0.0	-61.12	404.25	10.75	-50.37
NC1=NC(C2CC2)=[NH+]C(N2CCN(C(=O)C3CCCC(C(=O)[O-])C3)CC2)=N1	REAL300004426650	1	53	0.0	-58.72	402.94	10.68	-48.04
NC1=[NH+]C(C2CC2)=NC(N2CCN(C(=O)C3=CC=C(C(=O)[O-])N=C3)CC2)=N1	REAL300004426651	1	46	0.0	-68.78	374.92	8.57	-60.21
NC1=[NH+]C(C2CC2)=NC(N2CCN(C(=O)C3=CC=C(C(=O)[O-])C=N3)CC2)=N1	REAL300004426652	1	46	0.0	-58.44	373.75	9.38	-49.06
NC1=NC(C2CC2)=[NH+]C(N2CCN(C(=O)C3=CC=C(C(=O)[O-])C=N3)CC2)=N1	REAL300004426652	1	46	0.0	-54.21	372.46	9.31	-44.90
CC(C)(CC(=O)[O-])CC(=O)N1CCN(C2=NC(N)=[NH+]C(C3CC3)=N2)CC1	REAL300004426653	1	52	0.0	-68.01	388.09	10.12	-57.89
CC(C)(CC(=O)[O-])CC(=O)N1CCN(C2=NC(N)=NC(C3CC3)=[NH+]2)CC1	REAL300004426653	1	52	0.0	-66.72	386.80	10.05	-56.67
NC1=[NH+]C(C2CC2)=NC(N2CCN(C(=O)C3=CC=C(C(=O)[O-])C=C3F)CC2)=N1	REAL300004426654	1	47	0.0	-64.70	386.63	10.47	-54.23
NC1=NC(C2CC2)=[NH+]C(N2CCN(C(=O)C3=CC=C(C(=O)[O-])C=C3F)CC2)=N1	REAL300004426654	1	47	0.0	-62.82	383.99	10.34	-52.48
NC1=[NH+]C(C2CC2)=NC(N2CCN(C(=O)C3=CN=C(C(=O)[O-])C=N3)CC2)=N1	REAL300004426655	1	45	0.0	-60.18	369.29	7.55	-52.63
NC1=NC(C2CC2)=[NH+]C(N2CCN(C(=O)C3=CN=C(C(=O)[O-])C=N3)CC2)=N1	REAL300004426655	1	45	0.0	-56.86	367.62	7.48	-49.38
NC1=[NH+]C(C2CC2)=NC(N2CCN(C(=O)[C@H]3CC[C@H](C(=O)[O-])CC3)CC2)=N1	REAL300004426656	1	53	0.0	-67.51	405.15	10.81	-56.70
NC1=NC(C2CC2)=[NH+]C(N2CCN(C(=O)[C@H]3CC[C@H](C(=O)[O-])CC3)CC2)=N1	REAL300004426656	1	53	0.0	-65.63	403.48	10.70	-54.93
NC1=[NH+]C(C2CC2)=NC(N2CCN(C(=O)C3CCC(C(=O)[O-])CC3)CC2)=N1	REAL300004426657	1	53	0.0	-77.18	393.67	10.44	-66.74
NC1=NC(C2CC2)=[NH+]C(N2CCN(C(=O)C3CCC(C(=O)[O-])CC3)CC2)=N1	REAL300004426657	1	53	0.0	-65.08	402.05	10.68	-54.40
NC1=[NH+]C(C2CC2)=NC(N2CCN(C(=O)CC3=CC=C(C(=O)[O-])C=C3)CC2)=N1	REAL300004426658	1	50	0.0	-80.17	403.65	11.38	-68.79
NC1=NC(C2CC2)=[NH+]C(N2CCN(C(=O)CC3=CC=C(C(=O)[O-])C=C3)CC2)=N1	REAL300004426658	1	50	0.0	-80.43	402.36	11.31	-69.12
NC1=[NH+]C(C2CC2)=NC(N2CCN(C(=O)CN3C=C(C(=O)[O-])N=N3)CC2)=N1	REAL300004426659	1	46	0.0	-81.63	380.76	7.29	-74.34
NC1=NC(C2CC2)=[NH+]C(N2CCN(C(=O)CN3C=C(C(=O)[O-])N=N3)CC2)=N1	REAL300004426659	1	46	0.0	-82.18	379.53	7.23	-74.95
CC1=NC(C(=O)N2CCN(C3=NC(N)=[NH+]C(C4CC4)=N3)CC2)=CC=C1C(=O)[O-]	REAL300004426660	1	49	0.0	-58.48	390.15	9.90	-48.58
CC1=NC(C(=O)N2CCN(C3=NC(N)=NC(C4CC4)=[NH+]3)CC2)=CC=C1C(=O)[O-]	REAL300004426660	1	49	0.0	-58.00	392.65	9.96	-48.04
NC1=[NH+]C(C2CC2)=NC(N2CCN(C(=O)C3=CC=C(C(=O)[O-])C=C3)CC2)=N1	REAL300004426661	1	47	0.0	-65.98	377.09	10.28	-55.70
NC1=NC(C2CC2)=[NH+]C(N2CCN(C(=O)C3=CC=C(C(=O)[O-])C=C3)CC2)=N1	REAL300004426661	1	47	0.0	-64.82	375.82	10.21	-54.61
NC1=[NH+]C(C2CC2)=NC(N2CCN(C(=O)[C@H]3CC[C@@H](C(=O)[O-])C3)CC2)=N1	REAL300004426662	1	50	0.0	-75.76	383.86	10.06	-65.70
NC1=NC(C2CC2)=[NH+]C(N2CCN(C(=O)[C@H]3CC[C@@H](C(=O)[O-])C3)CC2)=N1	REAL300004426662	1	50	0.0	-74.49	380.88	9.99	-64.50
NC1=[NH+]C(C2CC2)=NC(N2CCN(C(=O)C3=CC=CC(CC(=O)[O-])=C3)CC2)=N1	REAL300004426663	1	50	0.0	-65.96	400.59	11.09	-54.87
NC1=NC(C2CC2)=[NH+]C(N2CCN(C(=O)C3=CC=CC(CC(=O)[O-])=C3)CC2)=N1	REAL300004426663	1	50	0.0	-64.38	399.31	11.03	-53.35
NC1=[NH+]C(C2CC2)=NC(N2CCN(C(=O)C3=C(CC(=O)[O-])OC=C3)CC2)=N1	REAL300004426664	1	47	0.0	-64.60	380.39	9.38	-55.22
NC1=NC(C2CC2)=[NH+]C(N2CCN(C(=O)C3=C(CC(=O)[O-])OC=C3)CC2)=N1	REAL300004426664	1	47	0.0	-62.32	379.10	9.30	-53.02
CC1=COC(CC(=O)[O-])=C1C(=O)N1CCN(C2=NC(N)=[NH+]C(C3CC3)=N2)CC1	REAL300004426665	1	50	0.0	-60.85	404.65	10.03	-50.82
CC1=COC(CC(=O)[O-])=C1C(=O)N1CCN(C2=NC(N)=NC(C3CC3)=[NH+]2)CC1	REAL300004426665	1	50	0.0	-41.68	398.03	9.82	-31.86
NC1=[NH+]C(C2CC2)=NC(N2CCN(C(=O)C3=CC(C(=O)[O-])=CC=N3)CC2)=N1	REAL300004426666	1	46	0.0	-66.82	373.99	9.41	-57.41
NC1=NC(C2CC2)=[NH+]C(N2CCN(C(=O)C3=CC(C(=O)[O-])=CC=N3)CC2)=N1	REAL300004426666	1	46	0.0	-65.07	372.65	9.33	-55.74
NC1=[NH+]C(C2CC2)=NC(N2CCN(C(=O)C34CC(C(=O)[O-])(C3)C4)CC2)=N1	REAL300004426667	1	48	0.0	-65.22	377.03	10.01	-55.21
NC1=NC(C2CC2)=[NH+]C(N2CCN(C(=O)C34CC(C(=O)[O-])(C3)C4)CC2)=N1	REAL300004426667	1	48	0.0	-63.08	375.76	9.95	-53.13
NC1=[NH+]C(C2CC2)=NC(N2CCN(C(=O)C3(C(=O)[O-])CCC3)CC2)=N1	REAL300004426668	1	47	0.0	-56.59	360.09	9.24	-47.35
NC1=NC(C2CC2)=[NH+]C(N2CCN(C(=O)C3(C(=O)[O-])CCC3)CC2)=N1	REAL300004426668	1	47	0.0	-55.31	360.84	9.10	-46.21
CC(C)(C(=O)[O-])C(=O)N1CCN(C2=NC(N)=[NH+]C(C3CC3)=N2)CC1	REAL300004426669	1	46	0.0	-73.53	348.85	9.23	-64.30
CC(C)(C(=O)[O-])C(=O)N1CCN(C2=NC(N)=NC(C3CC3)=[NH+]2)CC1	REAL300004426669	1	46	0.0	-69.44	348.53	9.25	-60.19
NC1=[NH+]C(C2CC2)=NC(N2CCN(C(=O)CC3CCC(C(=O)[O-])CC3)CC2)=N1	REAL300004426670	1	56	0.0	-66.73	415.39	11.37	-55.36
NC1=NC(C2CC2)=[NH+]C(N2CCN(C(=O)CC3CCC(C(=O)[O-])CC3)CC2)=N1	REAL300004426670	1	56	0.0	-62.88	414.11	11.30	-51.58
NC1=[NH+]C(C2CC2)=NC(N2CCN(C(=O)C34CCC(C(=O)[O-])(CC3)C4)CC2)=N1	REAL300004426671	1	54	0.0	-75.52	404.82	10.75	-64.77
NC1=NC(C2CC2)=[NH+]C(N2CCN(C(=O)C34CCC(C(=O)[O-])(CC3)C4)CC2)=N1	REAL300004426671	1	54	0.0	-75.99	403.70	10.70	-65.29
CC(C)(CC(=O)[O-])CC(=O)N1CCN(C2=NC(N)=[NH+]C(C3CC3)=N2)CC1	REAL300004426672	1	52	0.0	-68.01	388.09	10.12	-57.89
CC(C)(CC(=O)[O-])CC(=O)N1CCN(C2=NC(N)=NC(C3CC3)=[NH+]2)CC1	REAL300004426672	1	52	0.0	-66.72	386.80	10.05	-56.67
NC1=[NH+]C(C2CC2)=NC(N2CCN(C(=O)CCCC(=O)[O-])CC2)=N1	REAL300004426673	1	46	0.0	-71.69	365.73	9.30	-62.39
NC1=NC(C2CC2)=[NH+]C(N2CCN(C(=O)CCCC(=O)[O-])CC2)=N1	REAL300004426673	1	46	0.0	-70.51	364.47	9.22	-61.29
CC(CC(=O)[O-])CC(=O)N1CCN(C2=NC(N)=[NH+]C(C3CC3)=N2)CC1	REAL300004426674	1	49	0.0	-70.65	378.39	9.77	-60.88
CC(CC(=O)[O-])CC(=O)N1CCN(C2=NC(N)=NC(C3CC3)=[NH+]2)CC1	REAL300004426674	1	49	0.0	-69.05	377.09	9.70	-59.35
NC1=[NH+]C(C2CC2)=NC(N2CCN(C(=O)C3=NOC(C(=O)[O-])=C3)CC2)=N1	REAL300004426675	1	43	0.0	-57.22	356.63	8.47	-48.75
NC1=NC(C2CC2)=[NH+]C(N2CCN(C(=O)C3=NOC(C(=O)[O-])=C3)CC2)=N1	REAL300004426675	1	43	0.0	-53.60	355.33	8.42	-45.18
NC1=[NH+]C(C2CC2)=NC(N2CCN(C(=O)C3(C(=O)[O-])CCCC3)CC2)=N1	REAL300004426676	1	50	0.0	-60.16	376.87	9.72	-50.44
NC1=NC(C2CC2)=[NH+]C(N2CCN(C(=O)C3(C(=O)[O-])CCCC3)CC2)=N1	REAL300004426676	1	50	0.0	-52.03	375.58	9.65	-42.38
CC1=C(C(=O)N2CCN(C3=NC(N)=[NH+]C(C4CC4)=N3)CC2)C=C(C(=O)[O-])O1	REAL300004426677	1	47	0.0	-62.70	384.21	9.62	-53.08
CC1=C(C(=O)N2CCN(C3=NC(N)=NC(C4CC4)=[NH+]3)CC2)C=C(C(=O)[O-])O1	REAL300004426677	1	47	0.0	-57.80	381.09	9.54	-48.26
CC1=C(C(=O)[O-])OC(C(=O)N2CCN(C3=NC(N)=[NH+]C(C4CC4)=N3)CC2)=C1	REAL300004426678	1	47	0.0	-57.67	380.45	9.66	-48.01
CC1=C(C(=O)[O-])OC(C(=O)N2CCN(C3=NC(N)=NC(C4CC4)=[NH+]3)CC2)=C1	REAL300004426678	1	47	0.0	-49.73	378.78	9.47	-40.26
NC1=[NH+]C(C2CC2)=NC(N2CCN(C(=O)CN3C=C(C(=O)[O-])C=N3)CC2)=N1	REAL300004426679	1	47	0.0	-77.94	385.64	8.78	-69.16
NC1=NC(C2CC2)=[NH+]C(N2CCN(C(=O)CN3C=C(C(=O)[O-])C=N3)CC2)=N1	REAL300004426679	1	47	0.0	-77.65	384.36	8.72	-68.93
NC1=[NH+]C(C2CC2)=NC(N2CCN(C(=O)C3=CC=C(C=CC(=O)[O-])O3)CC2)=N1	REAL300004426680	1	48	0.0	-60.56	395.65	10.30	-50.26
NC1=NC(C2CC2)=[NH+]C(N2CCN(C(=O)C3=CC=C(C=CC(=O)[O-])O3)CC2)=N1	REAL300004426680	1	48	0.0	-53.09	393.97	10.11	-42.98
NC1=[NH+]C(C2CC2)=NC(N2CCN(C(=O)C3(C(=O)[O-])CC4(CCC4)C3)CC2)=N1	REAL300004426681	1	54	0.0	-58.54	408.50	11.09	-47.45
NC1=NC(C2CC2)=[NH+]C(N2CCN(C(=O)C3(C(=O)[O-])CC4(CCC4)C3)CC2)=N1	REAL300004426681	1	54	0.0	-47.23	402.92	10.88	-36.35
NC1=[NH+]C(C2CC2)=NC(N2CCN(C(=O)C3=CC=C(OCC(=O)[O-])C=C3)CC2)=N1	REAL300004426682	1	51	0.0	-66.31	408.13	10.56	-55.75
NC1=NC(C2CC2)=[NH+]C(N2CCN(C(=O)C3=CC=C(OCC(=O)[O-])C=C3)CC2)=N1	REAL300004426682	1	51	0.0	-64.97	406.86	10.50	-54.47
NC1=[NH+]C(C2CC2)=NC(N2CCN(C(=O)CCSCC(=O)[O-])CC2)=N1	REAL300004426683	1	47	0.0	-65.83	388.81	9.91	-55.92
NC1=NC(C2CC2)=[NH+]C(N2CCN(C(=O)CCSCC(=O)[O-])CC2)=N1	REAL300004426683	1	47	0.0	-64.15	387.49	9.81	-54.34
NC1=[NH+]C(C2CC2)=NC(N2CCN(C(=O)C3=CC=C(C(=O)[O-])C=N3)CC2)=N1	REAL300004426684	1	46	0.0	-58.44	373.75	9.38	-49.06
NC1=NC(C2CC2)=[NH+]C(N2CCN(C(=O)C3=CC=C(C(=O)[O-])C=N3)CC2)=N1	REAL300004426684	1	46	0.0	-54.21	372.46	9.31	-44.90
NC1=[NH+]C(C2CC2)=NC(N2CCN(C(=O)COCC(=O)[O-])CC2)=N1	REAL300004426685	1	44	0.0	-74.01	357.86	8.57	-65.44
NC1=NC(C2CC2)=[NH+]C(N2CCN(C(=O)COCC(=O)[O-])CC2)=N1	REAL300004426685	1	44	0.0	-72.90	356.58	8.51	-64.39
CN1N=C(C(=O)[O-])C=C1C(=O)N1CCN(C2=NC(N)=[NH+]C(C3CC3)=N2)CC1	REAL300004426686	1	47	0.0	-65.62	378.07	8.02	-57.60
CN1N=C(C(=O)[O-])C=C1C(=O)N1CCN(C2=NC(N)=NC(C3CC3)=[NH+]2)CC1	REAL300004426686	1	47	0.0	-60.52	376.32	7.97	-52.55
C[C@@H]1C[C@H](C(=O)N2CCN(C3=NC(N)=[NH+]C(C4CC4)=N3)CC2)O[C@H]1C(=O)[O-]	REAL300004426687	1	51	0.0	-73.58	397.23	10.03	-63.55
C[C@@H]1C[C@H](C(=O)N2CCN(C3=NC(N)=NC(C4CC4)=[NH+]3)CC2)O[C@H]1C(=O)[O-]	REAL300004426687	1	51	0.0	-72.88	395.91	9.97	-62.91
CC(C)(CCC(=O)[O-])C(=O)N1CCN(C2=NC(N)=[NH+]C(C3CC3)=N2)CC1	REAL300004426688	1	52	0.0	-73.74	387.96	9.64	-64.10
CC(C)(CCC(=O)[O-])C(=O)N1CCN(C2=NC(N)=NC(C3CC3)=[NH+]2)CC1	REAL300004426688	1	52	0.0	-73.40	386.67	9.58	-63.82
NC1=[NH+]C(C2CC2)=NC(N2CCN(C(=O)C3=CC=C(CC(=O)[O-])C=C3)CC2)=N1	REAL300004426689	1	50	0.0	-61.37	400.63	11.12	-50.25
NC1=NC(C2CC2)=[NH+]C(N2CCN(C(=O)C3=CC=C(CC(=O)[O-])C=C3)CC2)=N1	REAL300004426689	1	50	0.0	-57.88	399.34	11.04	-46.84
NC1=[NH+]C(C2CC2)=NC(N2CCN(C(=O)C3=CC=C(C=CC(=O)[O-])C=C3)CC2)=N1	REAL300004426690	1	51	0.0	-68.16	409.16	11.58	-56.58
NC1=NC(C2CC2)=[NH+]C(N2CCN(C(=O)C3=CC=C(C=CC(=O)[O-])C=C3)CC2)=N1	REAL300004426690	1	51	0.0	-66.73	407.90	11.49	-55.24
NC1=[NH+]C(C2CC2)=NC(N2CCN(C(=O)C=CC3=CC(C(=O)[O-])=CO3)CC2)=N1	REAL300004426691	1	48	0.0	-68.99	396.91	10.10	-58.89
NC1=NC(C2CC2)=[NH+]C(N2CCN(C(=O)C=CC3=CC(C(=O)[O-])=CO3)CC2)=N1	REAL300004426691	1	48	0.0	-66.63	395.64	10.03	-56.60
NC1=[NH+]C(C2CC2)=NC(N2CCN(C(=O)C3=CC=CC=C3CCC(=O)[O-])CC2)=N1	REAL300004426692	1	53	0.0	-67.52	417.97	11.81	-55.71
NC1=NC(C2CC2)=[NH+]C(N2CCN(C(=O)C3=CC=CC=C3CCC(=O)[O-])CC2)=N1	REAL300004426692	1	53	0.0	-67.63	416.68	11.73	-55.90
NC1=[NH+]C(C2CC2)=NC(N2CCN(C(=O)C=CC3=CC=C(C(=O)[O-])O3)CC2)=N1	REAL300004426693	1	48	0.0	-63.74	398.42	10.45	-53.29
NC1=NC(C2CC2)=[NH+]C(N2CCN(C(=O)C=CC3=CC=C(C(=O)[O-])O3)CC2)=N1	REAL300004426693	1	48	0.0	-61.63	397.09	10.39	-51.24
NC1=[NH+]C(C2CC2)=NC(N2CCN(C(=O)[C@H]3CC[C@@H](C(=O)[O-])C3)CC2)=N1	REAL300004426694	1	50	0.0	-75.76	383.86	10.06	-65.70
NC1=NC(C2CC2)=[NH+]C(N2CCN(C(=O)[C@H]3CC[C@@H](C(=O)[O-])C3)CC2)=N1	REAL300004426694	1	50	0.0	-74.49	380.88	9.99	-64.50
CC1=CC=C(C(=O)N2CCN(C3=NC(N)=[NH+]C(C4CC4)=N3)CC2)C=C1C(=O)[O-]	REAL300004426695	1	50	0.0	-74.81	392.24	10.81	-64.00
CC1=CC=C(C(=O)N2CCN(C3=NC(N)=NC(C4CC4)=[NH+]3)CC2)C=C1C(=O)[O-]	REAL300004426695	1	50	0.0	-72.26	392.92	10.79	-61.47
NC1=[NH+]C(C2CC2)=NC(N2CCN(C(=O)C3=CN=CC(C(=O)[O-])=C3)CC2)=N1	REAL300004426696	1	46	0.0	-58.31	374.22	8.56	-49.75
NC1=NC(C2CC2)=[NH+]C(N2CCN(C(=O)C3=CN=CC(C(=O)[O-])=C3)CC2)=N1	REAL300004426696	1	46	0.0	-52.26	372.93	8.50	-43.76
CC1=NC=C(C(=O)[O-])C=C1C(=O)N1CCN(C2=NC(N)=[NH+]C(C3CC3)=N2)CC1	REAL300004426697	1	49	0.0	-59.91	392.03	9.16	-50.75
CC1=NC=C(C(=O)[O-])C=C1C(=O)N1CCN(C2=NC(N)=NC(C3CC3)=[NH+]2)CC1	REAL300004426697	1	49	0.0	-53.88	390.74	9.08	-44.80
NC1=[NH+]C(C2CC2)=NC(N2CCN(C(=O)CN3C=CC(C(=O)[O-])=N3)CC2)=N1	REAL300004426698	1	47	0.0	-90.87	385.03	8.80	-82.07
NC1=NC(C2CC2)=[NH+]C(N2CCN(C(=O)CN3C=CC(C(=O)[O-])=N3)CC2)=N1	REAL300004426698	1	47	0.0	-90.86	383.79	8.75	-82.11
NC1=[NH+]C(C2CC2)=NC(N2CCN(C(=O)[C@H]3CC[C@H]3C(=O)[O-])CC2)=N1	REAL300004426699	1	47	0.0	-77.78	365.15	10.75	-67.03
NC1=NC(C2CC2)=[NH+]C(N2CCN(C(=O)[C@H]3CC[C@H]3C(=O)[O-])CC2)=N1	REAL300004426699	1	47	0.0	-73.70	363.25	9.55	-64.15
NC1=[NH+]C(C2CC2)=NC(N2CCN(C(=O)[C@H]3CC[C@@H](CCC(=O)[O-])O3)CC2)=N1	REAL300004426700	1	54	0.0	-78.78	418.59	10.46	-68.32
NC1=NC(C2CC2)=[NH+]C(N2CCN(C(=O)[C@H]3CC[C@@H](CCC(=O)[O-])O3)CC2)=N1	REAL300004426700	1	54	0.0	-74.91	417.82	10.40	-64.51
NC1=[NH+]C(C2CC2)=NC(N2CCN(C(=O)CC[C@@H]3C[C@H](C(=O)[O-])CO3)CC2)=N1	REAL300004426701	1	54	0.0	-69.60	421.14	9.49	-60.11
NC1=NC(C2CC2)=[NH+]C(N2CCN(C(=O)CC[C@@H]3C[C@H](C(=O)[O-])CO3)CC2)=N1	REAL300004426701	1	54	0.0	-69.12	420.39	9.44	-59.68
NC1=[NH+]C(C2CC2)=NC(N2CCN(C(=O)[C@H]3CC[C@H]3C(=O)[O-])CC2)=N1	REAL300004426702	1	47	0.0	-77.78	365.15	10.75	-67.03
NC1=NC(C2CC2)=[NH+]C(N2CCN(C(=O)[C@H]3CC[C@H]3C(=O)[O-])CC2)=N1	REAL300004426702	1	47	0.0	-73.70	363.25	9.55	-64.15
NC1=[NH+]C(C2CC2)=NC(N2CCN(C(=O)[C@H]3C[C@H]3C(=O)[O-])CC2)=N1	REAL300004426703	1	44	0.0	-78.41	350.23	10.06	-68.35
NC1=NC(C2CC2)=[NH+]C(N2CCN(C(=O)[C@H]3C[C@H]3C(=O)[O-])CC2)=N1	REAL300004426703	1	44	0.0	-77.24	348.94	10.00	-67.24
CC1=C(C(=O)N2CCN(C3=NC(N)=[NH+]C(C4CC4)=N3)CC2)OC(C(=O)[O-])=C1	REAL300004426704	1	47	0.0	-56.14	379.91	9.66	-46.48
CC1=C(C(=O)N2CCN(C3=NC(N)=NC(C4CC4)=[NH+]3)CC2)OC(C(=O)[O-])=C1	REAL300004426704	1	47	0.0	-49.88	378.59	9.59	-40.29
NC1=[NH+]C(C2CC2)=NC(N2CCN(C(=O)[C@@H]3C4C=CC(CC4)[C@@H]3C(=O)[O-])CC2)=N1	REAL300004426705	1	55	0.0	-59.90	397.07	11.97	-47.93
NC1=NC(C2CC2)=[NH+]C(N2CCN(C(=O)[C@@H]3C4C=CC(CC4)[C@@H]3C(=O)[O-])CC2)=N1	REAL300004426705	1	55	0.0	-68.63	400.26	11.89	-56.74
CCC(C(=O)[O-])C(=O)N1CCN(C2=NC(N)=[NH+]C(C3CC3)=N2)CC1	REAL300004426706	1	46	0.0	-57.94	358.04	8.95	-48.99
CCC(C(=O)[O-])C(=O)N1CCN(C2=NC(N)=NC(C3CC3)=[NH+]2)CC1	REAL300004426706	1	46	0.0	-49.93	356.73	8.89	-41.04
CC(C)C(C(=O)[O-])C(=O)N1CCN(C2=NC(N)=[NH+]C(C3CC3)=N2)CC1	REAL300004426707	1	49	0.0	-58.60	368.50	9.35	-49.25
CC(C)C(C(=O)[O-])C(=O)N1CCN(C2=NC(N)=NC(C3CC3)=[NH+]2)CC1	REAL300004426707	1	49	0.0	-50.08	374.29	9.43	-40.65
NC1=[NH+]C(C2CC2)=NC(N2CCN(C(=O)[C@H]3CCCC[C@H]3C(=O)[O-])CC2)=N1	REAL300004426708	1	53	0.0	-62.26	392.48	11.07	-51.19
NC1=NC(C2CC2)=[NH+]C(N2CCN(C(=O)[C@H]3CCCC[C@H]3C(=O)[O-])CC2)=N1	REAL300004426708	1	53	0.0	-63.85	389.71	11.04	-52.81
NC1=NC(C2CC2)=NC(N2CCN(C(=O)C[N@@H+]3CCCC(C(=O)[O-])C3)CC2)=N1	REAL300004426709	0	55	0.0	-52.69	419.74	10.50	-42.19
NC1=NC(C2CC2)=NC(N2CCN(C(=O)C[N@H+]3CCCC(C(=O)[O-])C3)CC2)=N1	REAL300004426709	1	55	0.0	-49.33	412.28	10.08	-39.25
NC1=[NH+]C(C2CC2)=NC(N2CCN(C(=O)[C@@H]3C[C@H]3C(=O)[O-])CC2)=N1	REAL300004426710	1	44	0.0	-64.17	354.48	9.17	-55.00
NC1=NC(C2CC2)=[NH+]C(N2CCN(C(=O)[C@@H]3C[C@H]3C(=O)[O-])CC2)=N1	REAL300004426710	1	44	0.0	-62.60	354.29	9.14	-53.46
NC1=[NH+]C(C2CC2)=NC(N2CCN(C(=O)C3CC4(CC4C(=O)[O-])C3)CC2)=N1	REAL300004426711	1	51	0.0	-77.67	402.24	11.04	-66.63
NC1=NC(C2CC2)=[NH+]C(N2CCN(C(=O)C3CC4(CC4C(=O)[O-])C3)CC2)=N1	REAL300004426711	1	51	0.0	-77.25	400.42	10.96	-66.29
NC1=[NH+]C(C2CC2)=NC(N2CCN(C(=O)[C@H]3C[C@@H](C(=O)[O-])C3)CC2)=N1	REAL300004426712	1	47	0.0	-69.77	370.08	9.63	-60.14
NC1=NC(C2CC2)=[NH+]C(N2CCN(C(=O)[C@H]3C[C@@H](C(=O)[O-])C3)CC2)=N1	REAL300004426712	1	47	0.0	-68.65	368.70	9.58	-59.07
CC(C)[C@@]1(C(=O)[O-])C[C@@H]1C(=O)N1CCN(C2=NC(N)=[NH+]C(C3CC3)=N2)CC1	REAL300004426713	1	53	0.0	-79.81	408.20	11.84	-67.97
CC(C)[C@@]1(C(=O)[O-])C[C@@H]1C(=O)N1CCN(C2=NC(N)=NC(C3CC3)=[NH+]2)CC1	REAL300004426713	1	53	0.0	-74.93	406.55	11.72	-63.21
CC1=CC=C(C(=O)[O-])C=C1C(=O)N1CCN(C2=NC(N)=[NH+]C(C3CC3)=N2)CC1	REAL300004426714	1	50	0.0	-63.82	396.80	10.98	-52.84
CC1=CC=C(C(=O)[O-])C=C1C(=O)N1CCN(C2=NC(N)=NC(C3CC3)=[NH+]2)CC1	REAL300004426714	1	50	0.0	-56.89	395.49	10.90	-45.99
CC1(C(=O)[O-])CC(C(=O)N2CCN(C3=NC(N)=[NH+]C(C4CC4)=N3)CC2)C1	REAL300004426715	1	50	0.0	-61.10	386.97	10.03	-51.07
CC1(C(=O)[O-])CC(C(=O)N2CCN(C3=NC(N)=NC(C4CC4)=[NH+]3)CC2)C1	REAL300004426715	1	50	0.0	-56.81	385.68	9.96	-46.85
NC1=[NH+]C(C2CC2)=NC(N2CCN(C(=O)C3=C(C(=O)[O-])SC=C3)CC2)=N1	REAL300004426716	1	44	0.0	-70.87	366.93	10.24	-60.63
NC1=NC(C2CC2)=[NH+]C(N2CCN(C(=O)C3=C(C(=O)[O-])SC=C3)CC2)=N1	REAL300004426716	1	44	0.0	-69.43	365.61	10.16	-59.27
CC1=C(C(=O)[O-])C=NC=C1C(=O)N1CCN(C2=NC(N)=[NH+]C(C3CC3)=N2)CC1	REAL300004426718	1	49	0.0	-63.12	387.96	8.99	-54.13
CC1=C(C(=O)[O-])C=NC=C1C(=O)N1CCN(C2=NC(N)=NC(C3CC3)=[NH+]2)CC1	REAL300004426718	1	49	0.0	-61.45	385.82	8.94	-52.51
CCCC(C(=O)[O-])C(=O)N1CCN(C2=NC(N)=[NH+]C(C3CC3)=N2)CC1	REAL300004426719	1	49	0.0	-58.15	379.51	9.72	-48.43
CCCC(C(=O)[O-])C(=O)N1CCN(C2=NC(N)=NC(C3CC3)=[NH+]2)CC1	REAL300004426719	1	49	0.0	-50.24	379.71	9.62	-40.62
CC1=CC(C(=O)[O-])=CC=C1C(=O)N1CCN(C2=NC(N)=[NH+]C(C3CC3)=N2)CC1	REAL300004426720	1	50	0.0	-66.14	396.74	10.98	-55.16
CC1=CC(C(=O)[O-])=CC=C1C(=O)N1CCN(C2=NC(N)=NC(C3CC3)=[NH+]2)CC1	REAL300004426720	1	50	0.0	-63.38	395.46	10.91	-52.47
NC1=[NH+]C(C2CC2)=NC(N2CCN(C(=O)C3CC4(CC(C(=O)[O-])C4)C3)CC2)=N1	REAL300004426721	1	54	0.0	-71.19	419.46	11.50	-59.69
NC1=NC(C2CC2)=[NH+]C(N2CCN(C(=O)C3CC4(CC(C(=O)[O-])C4)C3)CC2)=N1	REAL300004426721	1	54	0.0	-69.80	417.61	11.41	-58.39
COC1=CC(C(=O)[O-])=NC(C(=O)N2CCN(C3=NC(N)=[NH+]C(C4CC4)=N3)CC2)=C1	REAL300004426722	1	50	0.0	-53.86	403.83	8.72	-45.14
CN1C(C(=O)[O-])=CC=C1C(=O)N1CCN(C2=NC(N)=[NH+]C(C3CC3)=N2)CC1	REAL300004426723	1	48	0.0	-66.73	378.77	9.58	-57.15
CN1C(C(=O)[O-])=CC=C1C(=O)N1CCN(C2=NC(N)=NC(C3CC3)=[NH+]2)CC1	REAL300004426723	1	48	0.0	-65.52	376.67	9.49	-56.03
NC1=[NH+]C(C2CC2)=NC(N2CCN(C(=O)C3(C(=O)[O-])CC=CC3)CC2)=N1	REAL300004426724	1	48	0.0	-60.76	369.49	9.64	-51.12
NC1=NC(C2CC2)=[NH+]C(N2CCN(C(=O)C3(C(=O)[O-])CC=CC3)CC2)=N1	REAL300004426724	1	48	0.0	-50.92	368.57	9.58	-41.34
NC1=[NH+]C(C2CC2)=NC(N2CCN(C(=O)C3=CC=C(CCC(=O)[O-])C=C3)CC2)=N1	REAL300004426725	1	53	0.0	-65.10	422.77	11.94	-53.16
NC1=NC(C2CC2)=[NH+]C(N2CCN(C(=O)C3=CC=C(CCC(=O)[O-])C=C3)CC2)=N1	REAL300004426725	1	53	0.0	-63.57	420.74	11.85	-51.72
NC1=[NH+]C(C2CC2)=NC(N2CCN(C(=O)CC3(CC(=O)[O-])CC3)CC2)=N1	REAL300004426727	1	50	0.0	-63.75	392.58	10.41	-53.34
NC1=NC(C2CC2)=[NH+]C(N2CCN(C(=O)CC3(CC(=O)[O-])CC3)CC2)=N1	REAL300004426727	1	50	0.0	-59.92	391.28	10.35	-49.57
NC1=[NH+]C(C2CC2)=NC(N2CCN(C(=O)C3=CSC(C(=O)[O-])=N3)CC2)=N1	REAL300004426728	1	43	0.0	-52.40	365.39	8.33	-44.07
NC1=NC(C2CC2)=[NH+]C(N2CCN(C(=O)C3=CSC(C(=O)[O-])=N3)CC2)=N1	REAL300004426728	1	43	0.0	-44.36	364.07	8.25	-36.11
COC(C(=O)[O-])C(=O)N1CCN(C2=NC(N)=[NH+]C(C3CC3)=N2)CC1	REAL300004426729	1	44	0.0	-61.89	351.29	8.05	-53.84
COC(C(=O)[O-])C(=O)N1CCN(C2=NC(N)=NC(C3CC3)=[NH+]2)CC1	REAL300004426729	1	44	0.0	-56.78	350.00	7.98	-48.80
C[C@]1(C(=O)N2CCN(C3=NC(N)=[NH+]C(C4CC4)=N3)CC2)C[C@H]1C(=O)[O-]	REAL300004426730	1	47	0.0	-53.67	364.22	9.18	-44.49
C[C@]1(C(=O)N2CCN(C3=NC(N)=NC(C4CC4)=[NH+]3)CC2)C[C@H]1C(=O)[O-]	REAL300004426730	1	47	0.0	-52.93	367.25	9.24	-43.69
CC1=C(C(=O)N2CCN(C3=NC(N)=[NH+]C(C4CC4)=N3)CC2)C=C(C(=O)[O-])S1	REAL300004426731	1	47	0.0	-61.72	390.90	10.19	-51.53
CC1=C(C(=O)N2CCN(C3=NC(N)=NC(C4CC4)=[NH+]3)CC2)C=C(C(=O)[O-])S1	REAL300004426731	1	47	0.0	-59.17	389.61	10.12	-49.05
NC1=[NH+]C(C2CC2)=NC(N2CCN(C(=O)CCC3=CC=CN=C3C(=O)[O-])CC2)=N1	REAL300004426732	1	52	0.0	-74.54	412.54	10.16	-64.38
NC1=[NH+]C(C2CC2)=NC(N2CCN(C(=O)C34CC(C(=O)[O-])(C3)CO4)CC2)=N1	REAL300004426733	1	49	0.0	-61.92	386.64	8.52	-53.40
NC1=NC(C2CC2)=[NH+]C(N2CCN(C(=O)C34CC(C(=O)[O-])(C3)CO4)CC2)=N1	REAL300004426733	1	49	0.0	-59.56	385.46	8.42	-51.14
CC(C(=O)[O-])C(=O)N1CCN(C2=NC(N)=[NH+]C(C3CC3)=N2)CC1	REAL300004426734	1	43	0.0	-68.80	340.84	9.12	-59.68
CC(C(=O)[O-])C(=O)N1CCN(C2=NC(N)=NC(C3CC3)=[NH+]2)CC1	REAL300004426734	1	43	0.0	-64.47	339.46	9.14	-55.33
NC1=[NH+]C(C2CC2)=NC(N2CCN(C(=O)/C=C/C3=CC=C(C(=O)[O-])C=C3)CC2)=N1	REAL300004426735	1	51	0.0	-71.95	412.33	11.84	-60.11
NC1=NC(C2CC2)=[NH+]C(N2CCN(C(=O)/C=C/C3=CC=C(C(=O)[O-])C=C3)CC2)=N1	REAL300004426735	1	51	0.0	-69.80	411.09	11.79	-58.01
CC1CC1(C(=O)[O-])C(=O)N1CCN(C2=NC(N)=[NH+]C(C3CC3)=N2)CC1	REAL300004426736	1	47	0.0	-61.87	366.14	9.20	-52.67
CC1CC1(C(=O)[O-])C(=O)N1CCN(C2=NC(N)=NC(C3CC3)=[NH+]2)CC1	REAL300004426736	1	47	0.0	-49.02	366.84	9.41	-39.61
NC1=[NH+]C(C2CC2)=NC(N2CCN(C(=O)C3(C(=O)[O-])CC4(CCC4)C3)CC2)=N1	REAL300004426737	1	54	0.0	-58.54	408.50	11.09	-47.45
NC1=NC(C2CC2)=[NH+]C(N2CCN(C(=O)C3(C(=O)[O-])CC4(CCC4)C3)CC2)=N1	REAL300004426737	1	54	0.0	-47.23	402.92	10.88	-36.35
CN1N=CC(C(=O)[O-])=C1C(=O)N1CCN(C2=NC(N)=[NH+]C(C3CC3)=N2)CC1	REAL300004426738	1	47	0.0	-62.52	385.56	7.97	-54.55
CN1N=CC(C(=O)[O-])=C1C(=O)N1CCN(C2=NC(N)=NC(C3CC3)=[NH+]2)CC1	REAL300004426738	1	47	0.0	-59.14	384.29	7.92	-51.22
NC1=[NH+]C(C2CC2)=NC(N2CCN(C(=O)C3=CC4=C(N3)C(C(=O)[O-])=CO4)CC2)=N1	REAL300004426739	1	48	0.0	-61.44	392.24	9.01	-52.43
CC1=C(C(=O)[O-])C=CC=C1C(=O)N1CCN(C2=NC(N)=[NH+]C(C3CC3)=N2)CC1	REAL300004426740	1	50	0.0	-69.90	392.01	10.85	-59.05
CC1=C(C(=O)[O-])C=CC=C1C(=O)N1CCN(C2=NC(N)=NC(C3CC3)=[NH+]2)CC1	REAL300004426740	1	50	0.0	-67.74	390.71	10.80	-56.94
NC1=[NH+]C(C2CC2)=NC(N2CCN(C(=O)C=CC3=CC=C(C(=O)[O-])N=C3)CC2)=N1	REAL300004426741	1	50	0.0	-72.43	408.15	10.09	-62.34
NC1=NC(C2CC2)=[NH+]C(N2CCN(C(=O)C=CC3=CC=C(C(=O)[O-])N=C3)CC2)=N1	REAL300004426741	1	50	0.0	-70.91	406.78	10.01	-60.90
C=C1CCC1(C(=O)[O-])C(=O)N1CCN(C2=NC(N)=[NH+]C(C3CC3)=N2)CC1	REAL300004426742	1	48	0.0	-57.62	367.91	9.47	-48.15
C=C1CCC1(C(=O)[O-])C(=O)N1CCN(C2=NC(N)=NC(C3CC3)=[NH+]2)CC1	REAL300004426742	1	48	0.0	-53.90	374.77	9.69	-44.21
NC1=[NH+]C(C2CC2)=NC(N2CCN(C(=O)C3=CC(C(=O)[O-])=CS3)CC2)=N1	REAL300004426743	1	44	0.0	-72.48	369.14	9.30	-63.18
NC1=NC(C2CC2)=[NH+]C(N2CCN(C(=O)C3=CC(C(=O)[O-])=CS3)CC2)=N1	REAL300004426743	1	44	0.0	-69.47	368.78	9.27	-60.20
NC1=[NH+]C(C2CC2)=NC(N2CCN(C(=O)[C@@H]3[C@H]4CC[C@H](O4)[C@@H]3C(=O)[O-])CC2)=N1	REAL300004426744	1	52	0.0	-73.02	397.93	9.05	-63.97
NC1=NC(C2CC2)=[NH+]C(N2CCN(C(=O)[C@@H]3[C@H]4CC[C@H](O4)[C@@H]3C(=O)[O-])CC2)=N1	REAL300004426744	1	52	0.0	-67.35	396.67	9.00	-58.35
CC(C)[C@]1(C(=O)N2CCN(C3=NC(N)=[NH+]C(C4CC4)=N3)CC2)C[C@H]1C(=O)[O-]	REAL300004426745	1	53	0.0	-57.72	402.65	10.30	-47.42
CC(C)[C@]1(C(=O)N2CCN(C3=NC(N)=NC(C4CC4)=[NH+]3)CC2)C[C@H]1C(=O)[O-]	REAL300004426745	1	53	0.0	-53.42	401.37	10.24	-43.18
CC1=CC(C(=O)[O-])=CC=C1CC(=O)N1CCN(C2=NC(N)=[NH+]C(C3CC3)=N2)CC1	REAL300004426746	1	53	0.0	-81.48	420.32	11.82	-69.66
CC1=CC(C(=O)[O-])=CC=C1CC(=O)N1CCN(C2=NC(N)=NC(C3CC3)=[NH+]2)CC1	REAL300004426746	1	53	0.0	-81.87	419.03	11.75	-70.12
NC1=[NH+]C(C2CC2)=NC(N2CCN(C(=O)CC3=CC(C(=O)[O-])=CS3)CC2)=N1	REAL300004426747	1	47	0.0	-78.55	395.14	10.50	-68.05
NC1=NC(C2CC2)=[NH+]C(N2CCN(C(=O)CC3=CC(C(=O)[O-])=CS3)CC2)=N1	REAL300004426747	1	47	0.0	-76.11	393.90	10.45	-65.66
CC1(C)[C@H](C(=O)[O-])[C@@H]1C(=O)N1CCN(C2=NC(N)=[NH+]C(C3CC3)=N2)CC1	REAL300004426748	1	50	0.0	-71.13	384.81	10.17	-60.96
CC1(C)[C@H](C(=O)[O-])[C@@H]1C(=O)N1CCN(C2=NC(N)=NC(C3CC3)=[NH+]2)CC1	REAL300004426748	1	50	0.0	-66.71	383.51	10.11	-56.60
O=C([O-])C1CCC[N@H+](CC(=O)N2CCC(CC3CCCCC3)CC2)C1	REAL300004426826	0	59	0.0	-42.76	406.48	11.46	-31.30
O=C([O-])C1CCC[N@@H+](CC(=O)N2CCC(CC3CCCCC3)CC2)C1	REAL300004426826	1	59	0.0	-46.02	413.87	11.92	-34.10
CC1C2=C(CCN1C(=O)C[N@@H+]1CCCC(C(=O)[O-])C1)SC=C2	REAL300004426937	0	44	0.0	-48.64	336.46	9.27	-39.37
CC1C2=C(CCN1C(=O)C[N@H+]1CCCC(C(=O)[O-])C1)SC=C2	REAL300004426937	1	44	0.0	-45.14	335.75	9.05	-36.09
O=C([O-])C1=CC=C(C(=O)NCC2=CC=C[NH+]=C2N2CCOCC2)C=C1	REAL300004426971	1	44	0.0	-74.93	360.13	6.03	-68.90
O=C([O-])COC1=CC=CC(C(=O)NCC2=CC=C[NH+]=C2N2CCOCC2)=C1	REAL300004426972	1	48	0.0	-83.14	391.22	6.30	-76.84
O=C([O-])C1=CC=CC(C(=O)NCC2=CC=C[NH+]=C2N2CCOCC2)=C1	REAL300004426973	1	44	0.0	-86.27	360.14	6.02	-80.25
O=C([O-])C1=CC=C(C(=O)NCC2=CC=C[NH+]=C2N2CCOCC2)S1	REAL300004426974	1	41	0.0	-67.33	354.51	5.15	-62.18
O=C([O-])C1=CC=CC(C(=O)NCC2=CC=C[NH+]=C2N2CCOCC2)=N1	REAL300004426975	1	43	0.0	-59.02	358.33	4.26	-54.76
O=C([O-])C1=CC=C(CCC(=O)NCC2=CC=C[NH+]=C2N2CCOCC2)C=C1	REAL300004426976	1	50	0.0	-79.00	406.28	7.47	-71.53
O=C([O-])C1=CC(C(=O)NCC2=CC=C[NH+]=C2N2CCOCC2)=CC=N1	REAL300004426977	1	43	0.0	-88.59	356.30	4.23	-84.36
O=C(C=CC1=CC=C(C(=O)[O-])C=C1)NCC1=CC=C[NH+]=C1N1CCOCC1	REAL300004426978	1	48	0.0	-79.36	394.73	7.18	-72.18
O=C([O-])C1=CC(C(=O)NCC2=CC=C[NH+]=C2N2CCOCC2)=CC([N+](=O)[O-])=C1	REAL300004426979	1	46	0.0	-76.51	388.37	6.65	-69.86
O=C([O-])C1=CC(C(=O)NCC2=CC=C[NH+]=C2N2CCOCC2)=CC([N+](=O)[O-])=C1	REAL300004426980	1	46	0.0	-76.51	388.37	6.65	-69.86
O=C([O-])C1=CC=C(C(=O)NCC2=CC=C[NH+]=C2N2CCOCC2)O1	REAL300004426981	1	41	0.0	-61.35	346.58	4.41	-56.94
O=C([O-])C1=CC=CC=C1CCC(=O)NCC1=CC=C[NH+]=C1N1CCOCC1	REAL300004426982	1	50	0.0	-73.23	397.57	7.25	-65.98
CC1=CC(C(=O)NCC2=CC=C[NH+]=C2N2CCOCC2)=CC(C)=C1OCC(=O)[O-]	REAL300004426983	1	54	0.0	-77.65	435.31	7.83	-69.82
O=C([O-])C1=CC(CC(=O)NCC2=CC=C[NH+]=C2N2CCOCC2)=CC=C1	REAL300004426984	1	47	0.0	-85.69	384.89	6.65	-79.04
O=C([O-])C1(C(=O)NCC2=CC=C[NH+]=C2N2CCOCC2)CC1	REAL300004426985	1	41	0.0	-53.41	332.82	4.55	-48.86
O=C([O-])C1(C(=O)NCC2=CC=C[NH+]=C2N2CCOCC2)CC1	REAL300004426986	1	41	0.0	-53.41	332.82	4.55	-48.86
O=C([O-])C1CCCC(C(=O)NCC2=CC=C[NH+]=C2N2CCOCC2)C1	REAL300004426987	1	50	0.0	-85.48	378.99	6.08	-79.40
O=C([O-])C1=CC=C(C(=O)NCC2=CC=C[NH+]=C2N2CCOCC2)C=N1	REAL300004426988	1	43	0.0	-74.38	356.09	4.21	-70.17
O=C([O-])C1=CC=C(C(=O)NCC2=CC=C[NH+]=C2N2CCOCC2)N=C1	REAL300004426989	1	43	0.0	-64.85	357.62	4.25	-60.60
CC(C)(CC(=O)[O-])CC(=O)NCC1=CC=C[NH+]=C1N1CCOCC1	REAL300004426990	1	49	0.0	-74.42	369.37	5.41	-69.01
O=C([O-])C1=CC=C(C(=O)NCC2=CC=C[NH+]=C2N2CCOCC2)C(F)=C1	REAL300004426991	1	44	0.0	-75.79	364.73	6.07	-69.72
O=C([O-])C1=CN=C(C(=O)NCC2=CC=C[NH+]=C2N2CCOCC2)C=N1	REAL300004426992	1	42	0.0	-67.66	353.20	2.40	-65.26
O=C([O-])[C@H]1CC[C@H](C(=O)NCC2=CC=C[NH+]=C2N2CCOCC2)CC1	REAL300004426993	1	50	0.0	-73.44	384.94	6.23	-67.21
O=C([O-])C1CCC(C(=O)NCC2=CC=C[NH+]=C2N2CCOCC2)CC1	REAL300004426994	1	50	0.0	-74.83	386.33	6.24	-68.59
O=C([O-])C1=CC=C(CC(=O)NCC2=CC=C[NH+]=C2N2CCOCC2)C=C1	REAL300004426995	1	47	0.0	-87.13	384.88	6.66	-80.47
O=C([O-])C1=CN(CC(=O)NCC2=CC=C[NH+]=C2N2CCOCC2)N=N1	REAL300004426996	1	43	0.0	-88.59	362.03	2.64	-85.95
CC1=NC(C(=O)NCC2=CC=C[NH+]=C2N2CCOCC2)=CC=C1C(=O)[O-]	REAL300004426997	1	46	0.0	-65.29	373.92	4.76	-60.53
O=C([O-])C1=CC=C(C(=O)NCC2=CC=C[NH+]=C2N2CCOCC2)C=C1	REAL300004426998	1	44	0.0	-74.93	360.13	6.03	-68.90
O=C([O-])[C@@H]1CC[C@H](C(=O)NCC2=CC=C[NH+]=C2N2CCOCC2)C1	REAL300004426999	1	47	0.0	-80.82	367.45	5.63	-75.19
O=C([O-])CC1=CC=CC(C(=O)NCC2=CC=C[NH+]=C2N2CCOCC2)=C1	REAL300004427000	1	47	0.0	-80.23	382.33	6.79	-73.44
O=C([O-])CC1=C(C(=O)NCC2=CC=C[NH+]=C2N2CCOCC2)C=CO1	REAL300004427001	1	44	0.0	-80.44	362.59	4.93	-75.51
CC1=COC(CC(=O)[O-])=C1C(=O)NCC1=CC=C[NH+]=C1N1CCOCC1	REAL300004427002	1	47	0.0	-57.00	381.15	5.40	-51.60
O=C([O-])C1=CC=NC(C(=O)NCC2=CC=C[NH+]=C2N2CCOCC2)=C1	REAL300004427003	1	43	0.0	-74.21	357.81	4.27	-69.94
O=C([O-])C12CC(C(=O)NCC3=CC=C[NH+]=C3N3CCOCC3)(C1)C2	REAL300004427004	1	45	0.0	-72.72	363.56	5.60	-67.12
O=C([O-])C1(C(=O)NCC2=CC=C[NH+]=C2N2CCOCC2)CCC1	REAL300004427005	1	44	0.0	-54.55	346.93	5.02	-49.53
CC(C)(C(=O)[O-])C(=O)NCC1=CC=C[NH+]=C1N1CCOCC1	REAL300004427006	1	43	0.0	-79.38	340.09	5.20	-74.18
O=C(CC1CCC(C(=O)[O-])CC1)NCC1=CC=C[NH+]=C1N1CCOCC1	REAL300004427007	1	53	0.0	-81.52	405.01	6.91	-74.61
O=C([O-])C12CCC(C(=O)NCC3=CC=C[NH+]=C3N3CCOCC3)(CC1)C2	REAL300004427008	1	51	0.0	-83.86	394.10	6.40	-77.46
O=C([O-])C12CCC(C(=O)NCC3=CC=C[NH+]=C3N3CCOCC3)(CC1)CC2	REAL300004427009	1	54	0.0	-76.44	403.68	6.92	-69.52
CC(C)(CC(=O)[O-])CC(=O)NCC1=CC=C[NH+]=C1N1CCOCC1	REAL300004427010	1	49	0.0	-74.42	369.37	5.41	-69.01
O=C([O-])CCCC(=O)NCC1=CC=C[NH+]=C1N1CCOCC1	REAL300004427011	1	43	0.0	-77.67	347.02	4.59	-73.08
CC(CC(=O)[O-])CC(=O)NCC1=CC=C[NH+]=C1N1CCOCC1	REAL300004427012	1	46	0.0	-76.43	359.62	5.03	-71.40
O=C([O-])C1=C2N=CC=C(C(=O)NCC3=CC=C[NH+]=C3N3CCOCC3)N2N=C1	REAL300004427013	1	46	0.0	-74.06	382.07	5.30	-68.76
O=C([O-])CC1=C(C(=O)NCC2=CC=C[NH+]=C2N2CCOCC2)NC2=CC=CC=C21	REAL300004427014	1	51	0.0	-86.41	412.37	6.69	-79.72
O=C([O-])C1=CC(C(=O)NCC2=CC=C[NH+]=C2N2CCOCC2)=NO1	REAL300004427015	1	40	0.0	-63.80	341.08	3.56	-60.24
O=C([O-])C1(C(=O)NCC2=CC=C[NH+]=C2N2CCOCC2)CCCC1	REAL300004427016	1	47	0.0	-57.58	364.35	5.67	-51.91
CC1=C(C(=O)NCC2=CC=C[NH+]=C2N2CCOCC2)C=C(C(=O)[O-])O1	REAL300004427017	1	44	0.0	-66.23	363.26	5.17	-61.06
CC1=C(C(=O)[O-])OC(C(=O)NCC2=CC=C[NH+]=C2N2CCOCC2)=C1	REAL300004427018	1	44	0.0	-61.79	364.56	4.96	-56.83
O=C([O-])C1=CN(CC(=O)NCC2=CC=C[NH+]=C2N2CCOCC2)N=C1	REAL300004427019	1	44	0.0	-84.70	366.95	4.13	-80.57
O=C([O-])C=CC1=CC=C(C(=O)NCC2=CC=C[NH+]=C2N2CCOCC2)O1	REAL300004427020	1	45	0.0	-64.57	379.76	5.57	-59.00
O=C([O-])C1(C(=O)NCC2=CC=C[NH+]=C2N2CCOCC2)CC2(CCC2)C1	REAL300004427021	1	51	0.0	-54.12	391.34	6.70	-47.42
O=C([O-])COC1=CC=C(C(=O)NCC2=CC=C[NH+]=C2N2CCOCC2)C=C1	REAL300004427022	1	48	0.0	-75.03	391.22	6.28	-68.75
O=C([O-])CSCCC(=O)NCC1=CC=C[NH+]=C1N1CCOCC1	REAL300004427023	1	44	0.0	-72.36	369.97	5.22	-67.14
O=C([O-])C1=CC=C(C(=O)NCC2=CC=C[NH+]=C2N2CCOCC2)N=C1	REAL300004427024	1	43	0.0	-64.85	357.62	4.25	-60.60
CN1N=C(C(=O)[O-])C=C1C(=O)NCC1=CC=C[NH+]=C1N1CCOCC1	REAL300004427026	1	44	0.0	-71.49	362.24	3.66	-67.83
CC(C)(CCC(=O)[O-])C(=O)NCC1=CC=C[NH+]=C1N1CCOCC1	REAL300004427028	1	49	0.0	-80.04	378.10	5.58	-74.46
O=C([O-])CC1=CC=C(C(=O)NCC2=CC=C[NH+]=C2N2CCOCC2)C=C1	REAL300004427029	1	47	0.0	-72.70	382.39	6.77	-65.93
O=C([O-])C=CC1=CC=C(C(=O)NCC2=CC=C[NH+]=C2N2CCOCC2)C=C1	REAL300004427030	1	48	0.0	-76.57	392.29	7.29	-69.28
O=C(C=CC1=CC(C(=O)[O-])=CO1)NCC1=CC=C[NH+]=C1N1CCOCC1	REAL300004427031	1	45	0.0	-76.10	379.28	5.43	-70.67
O=C([O-])CCC1=CC=CC=C1C(=O)NCC1=CC=C[NH+]=C1N1CCOCC1	REAL300004427032	1	50	0.0	-83.63	395.37	7.56	-76.07
O=C(C=CC1=CC=C(C(=O)[O-])O1)NCC1=CC=C[NH+]=C1N1CCOCC1	REAL300004427034	1	45	0.0	-70.19	380.82	5.80	-64.39
O=C([O-])[C@@H]1CC[C@H](C(=O)NCC2=CC=C[NH+]=C2N2CCOCC2)C1	REAL300004427035	1	47	0.0	-80.82	367.45	5.63	-75.19
CC1=CC=C(C(=O)NCC2=CC=C[NH+]=C2N2CCOCC2)C=C1C(=O)[O-]	REAL300004427036	1	47	0.0	-85.69	376.13	6.56	-79.13
O=C([O-])C1=CN=CC(C(=O)NCC2=CC=C[NH+]=C2N2CCOCC2)=C1	REAL300004427037	1	43	0.0	-77.55	355.30	4.24	-73.31
CC1=NC=C(C(=O)[O-])C=C1C(=O)NCC1=CC=C[NH+]=C1N1CCOCC1	REAL300004427038	1	46	0.0	-59.80	371.68	4.86	-54.94
O=C([O-])C1=NN(CC(=O)NCC2=CC=C[NH+]=C2N2CCOCC2)C=C1	REAL300004427039	1	44	0.0	-95.08	366.29	4.15	-90.93
O=C([O-])C1=NN(CCCC(=O)NCC2=CC=C[NH+]=C2N2CCOCC2)C=C1	REAL300004427040	1	50	0.0	-94.98	409.90	5.52	-89.46
O=C([O-])[C@@H]1CC[C@@H]1C(=O)NCC1=CC=C[NH+]=C1N1CCOCC1	REAL300004427041	1	44	0.0	-69.82	342.80	5.42	-64.40
O=C([O-])CC[C@@H]1CC[C@H](C(=O)NCC2=CC=C[NH+]=C2N2CCOCC2)O1	REAL300004427042	1	51	0.0	-84.01	403.77	5.90	-78.11
O=C(CC[C@@H]1C[C@H](C(=O)[O-])CO1)NCC1=CC=C[NH+]=C1N1CCOCC1	REAL300004427043	1	51	0.0	-75.33	402.93	4.83	-70.50
O=C([O-])[C@@H]1CC[C@@H]1C(=O)NCC1=CC=C[NH+]=C1N1CCOCC1	REAL300004427044	1	44	0.0	-69.82	342.80	5.42	-64.40
O=C([O-])[C@@H]1C[C@@H]1C(=O)NCC1=CC=C[NH+]=C1N1CCOCC1	REAL300004427045	1	41	0.0	-73.35	330.22	4.64	-68.71
CC1=C(C(=O)NCC2=CC=C[NH+]=C2N2CCOCC2)OC(C(=O)[O-])=C1	REAL300004427046	1	44	0.0	-61.67	364.45	5.06	-56.61
O=C([O-])[C@H]1C2C=CC(CC2)[C@H]1C(=O)NCC1=CC=C[NH+]=C1N1CCOCC1	REAL300004427047	1	52	0.0	-64.40	391.65	7.13	-57.27
CCC(C(=O)[O-])C(=O)NCC1=CC=C[NH+]=C1N1CCOCC1	REAL300004427048	1	43	0.0	-57.05	344.91	4.47	-52.58
CC(C)C(C(=O)[O-])C(=O)NCC1=CC=C[NH+]=C1N1CCOCC1	REAL300004427049	1	46	0.0	-54.29	353.38	5.04	-49.25
O=C([O-])[C@@H]1CCCC[C@@H]1C(=O)NCC1=CC=C[NH+]=C1N1CCOCC1	REAL300004427050	1	50	0.0	-78.98	373.61	6.76	-72.22
O=C([O-])C1CCC[N@H+](CC(=O)NCC2=CC=CN=C2N2CCOCC2)C1	REAL300004427051	0	52	0.0	-51.87	400.89	5.77	-46.10
O=C([O-])C1CCC[N@@H+](CC(=O)NCC2=CC=CN=C2N2CCOCC2)C1	REAL300004427051	1	52	0.0	-51.47	401.02	5.75	-45.72
O=C([O-])[C@@H]1C[C@H]1C(=O)NCC1=CC=C[NH+]=C1N1CCOCC1	REAL300004427052	1	41	0.0	-70.68	336.58	4.54	-66.14
O=C([O-])C1(C(=O)NCC2=CC=C[NH+]=C2N2CCOCC2)CC1C1=CC=CC=C1	REAL300004427053	1	51	0.0	-51.19	399.01	7.81	-43.38
O=C([O-])CC1=C(C(=O)NCC2=CC=C[NH+]=C2N2CCOCC2)NC2=CC=CC=C21	REAL300004427054	1	51	0.0	-86.41	412.37	6.69	-79.72
O=C([O-])C1=CN(CC(=O)NCC2=CC=C[NH+]=C2N2CCOCC2)C2=CC=CC=C12	REAL300004427055	1	51	0.0	-94.87	418.23	8.11	-86.76
O=C([O-])C1CC12CC(C(=O)NCC1=CC=C[NH+]=C1N1CCOCC1)C2	REAL300004427056	1	48	0.0	-75.49	381.29	6.31	-69.18
O=C([O-])[C@H]1C[C@@H](C(=O)NCC2=CC=C[NH+]=C2N2CCOCC2)C1	REAL300004427057	1	44	0.0	-78.20	352.25	5.04	-73.16
CC(C)[C@@]1(C(=O)[O-])C[C@@H]1C(=O)NCC1=CC=C[NH+]=C1N1CCOCC1	REAL300004427058	1	50	0.0	-75.11	393.39	7.09	-68.02
CC1=CC=C(C(=O)[O-])C=C1C(=O)NCC1=CC=C[NH+]=C1N1CCOCC1	REAL300004427059	1	47	0.0	-60.89	376.26	6.66	-54.23
CC1(C(=O)[O-])CC(C(=O)NCC2=CC=C[NH+]=C2N2CCOCC2)C1	REAL300004427060	1	47	0.0	-66.26	369.37	5.39	-60.87
O=C([O-])C1=C(C(=O)NCC2=CC=C[NH+]=C2N2CCOCC2)C=CS1	REAL300004427061	1	41	0.0	-84.11	347.58	5.98	-78.13
CC1=C(C(=O)[O-])C=NC=C1C(=O)NCC1=CC=C[NH+]=C1N1CCOCC1	REAL300004427063	1	46	0.0	-75.70	365.82	4.78	-70.92
CCCC(C(=O)[O-])C(=O)NCC1=CC=C[NH+]=C1N1CCOCC1	REAL300004427064	1	46	0.0	-54.39	360.38	5.47	-48.92
CC1=CC(C(=O)[O-])=CC=C1C(=O)NCC1=CC=C[NH+]=C1N1CCOCC1	REAL300004427065	1	47	0.0	-75.09	376.24	6.66	-68.43
O=C([O-])C1=CC=C(C(=O)NCC2=CC=C[NH+]=C2N2CCOCC2)C(Cl)=C1	REAL300004427066	1	44	0.0	-74.15	372.69	6.49	-67.66
O=C([O-])C1CC2(C1)CC(C(=O)NCC1=CC=C[NH+]=C1N1CCOCC1)C2	REAL300004427067	1	51	0.0	-77.65	401.09	6.89	-70.76
COC1=CC(C(=O)[O-])=NC(C(=O)NCC2=CC=C[NH+]=C2N2CCOCC2)=C1	REAL300004427068	1	47	0.0	-57.52	388.06	3.57	-53.95
CN1C(C(=O)[O-])=CC=C1C(=O)NCC1=CC=C[NH+]=C1N1CCOCC1	REAL300004427069	1	45	0.0	-76.09	362.83	5.21	-70.88
O=C([O-])C1(C(=O)NCC2=CC=C[NH+]=C2N2CCOCC2)CC=CC1	REAL300004427070	1	45	0.0	-57.56	357.64	5.39	-52.17
O=C([O-])CCC1=CC=C(C(=O)NCC2=CC=C[NH+]=C2N2CCOCC2)C=C1	REAL300004427071	1	50	0.0	-74.64	403.79	7.57	-67.07
O=C([O-])CC1(CC(=O)NCC2=CC=C[NH+]=C2N2CCOCC2)CC1	REAL300004427073	1	47	0.0	-67.21	371.34	5.70	-61.51
O=C([O-])C1C(F)(F)C12CC(C(=O)NCC1=CC=C[NH+]=C1N1CCOCC1)C2	REAL300004427074	1	48	0.0	-74.36	394.28	6.48	-67.88
O=C([O-])C1=NC(C(=O)NCC2=CC=C[NH+]=C2N2CCOCC2)=CS1	REAL300004427075	1	40	0.0	-57.67	349.88	3.14	-54.53
COC(C(=O)[O-])C(=O)NCC1=CC=C[NH+]=C1N1CCOCC1	REAL300004427076	1	41	0.0	-60.13	334.50	3.72	-56.41
C[C@]1(C(=O)NCC2=CC=C[NH+]=C2N2CCOCC2)C[C@H]1C(=O)[O-]	REAL300004427077	1	44	0.0	-77.33	355.48	4.98	-72.35
CC1=C(C(=O)NCC2=CC=C[NH+]=C2N2CCOCC2)C=C(C(=O)[O-])S1	REAL300004427078	1	44	0.0	-62.60	369.47	5.83	-56.77
CC1=C(C(=O)[O-])C=CC(F)=C1C(=O)NCC1=CC=C[NH+]=C1N1CCOCC1	REAL300004427079	1	47	0.0	-65.43	378.94	6.18	-59.25
O=C([O-])C1=C2C=C(C(=O)NCC3=CC=C[NH+]=C3N3CCOCC3)SC2=CC=C1	REAL300004427080	1	47	0.0	-85.12	395.29	7.30	-77.82
O=C([O-])C1=NC=CC=C1CCC(=O)NCC1=CC=C[NH+]=C1N1CCOCC1	REAL300004427081	1	49	0.0	-75.67	393.81	5.47	-70.20
O=C([O-])C12CC(C(=O)NCC3=CC=C[NH+]=C3N3CCOCC3)(C1)OC2	REAL300004427082	1	46	0.0	-68.58	369.98	3.62	-64.96
O=C(/C=C/C1=CC=C(C(=O)[O-])C=C1)NCC1=CC=C[NH+]=C1N1CCOCC1	REAL300004427083	1	48	0.0	-79.37	394.73	7.18	-72.19
CC1CC1(C(=O)[O-])C(=O)NCC1=CC=C[NH+]=C1N1CCOCC1	REAL300004427084	1	44	0.0	-53.12	350.97	5.16	-47.96
O=C([O-])C1(C(=O)NCC2=CC=C[NH+]=C2N2CCOCC2)CC2(CCC2)C1	REAL300004427085	1	51	0.0	-54.12	391.34	6.70	-47.42
CN1N=CC(C(=O)[O-])=C1C(=O)NCC1=CC=C[NH+]=C1N1CCOCC1	REAL300004427086	1	44	0.0	-70.43	364.01	3.36	-67.07
O=C([O-])C1=CSC2=C1NC(C(=O)NCC1=CC=C[NH+]=C1N1CCOCC1)=C2	REAL300004427087	1	45	0.0	-63.40	385.38	5.00	-58.40
O=C([O-])C1=CC2=C(C=C(C(=O)NCC3=CC=C[NH+]=C3N3CCOCC3)N2)S1	REAL300004427088	1	45	0.0	-76.35	385.57	5.13	-71.22
O=C([O-])C1=COC2=C1NC(C(=O)NCC1=CC=C[NH+]=C1N1CCOCC1)=C2	REAL300004427089	1	45	0.0	-65.17	376.65	4.18	-60.99
CC1=C(C(=O)[O-])C=CC=C1C(=O)NCC1=CC=C[NH+]=C1N1CCOCC1	REAL300004427090	1	47	0.0	-83.37	370.31	6.57	-76.80
O=C(C=CC1=CC=C(C(=O)[O-])N=C1)NCC1=CC=C[NH+]=C1N1CCOCC1	REAL300004427091	1	47	0.0	-80.33	390.50	5.40	-74.93
C=C1CCC1(C(=O)[O-])C(=O)NCC1=CC=C[NH+]=C1N1CCOCC1	REAL300004427092	1	45	0.0	-56.66	358.82	5.43	-51.23
O=C([O-])C1=CSC(C(=O)NCC2=CC=C[NH+]=C2N2CCOCC2)=C1	REAL300004427093	1	41	0.0	-80.78	353.43	4.99	-75.79
O=C([O-])C1=CC=CC2=C(C(=O)NCC3=CC=C[NH+]=C3N3CCOCC3)C=CC=C12	REAL300004427095	1	50	0.0	-82.38	396.12	8.10	-74.28
CC(C)[C@]1(C(=O)NCC2=CC=C[NH+]=C2N2CCOCC2)C[C@H]1C(=O)[O-]	REAL300004427096	1	50	0.0	-69.80	381.46	6.43	-63.37
CC1=CC(C(=O)[O-])=CC=C1CC(=O)NCC1=CC=C[NH+]=C1N1CCOCC1	REAL300004427097	1	50	0.0	-88.50	401.58	7.12	-81.38
O=C([O-])C1=CSC(CC(=O)NCC2=CC=C[NH+]=C2N2CCOCC2)=C1	REAL300004427098	1	44	0.0	-84.52	376.43	5.80	-78.72
O=C([O-])C1=CC=C(CC(=O)NCC2=CC=C[NH+]=C2N2CCOCC2)C=C1F	REAL300004427099	1	47	0.0	-90.00	389.35	6.73	-83.27
CC1(C)[C@H](C(=O)[O-])[C@@H]1C(=O)NCC1=CC=C[NH+]=C1N1CCOCC1	REAL300004427100	1	47	0.0	-68.89	366.78	5.57	-63.32
O=C([O-])C12CCC(C(=O)NCC3=CC=C[NH+]=C3N3CCOCC3)(CC1)CC2	REAL300004427101	1	54	0.0	-76.44	403.68	6.92	-69.52
O=C([O-])C1=CC=C(C(=O)NCC2=CC=CC(C[NH+]3CCCC3)=C2)C=C1	REAL300004427102	0	47	0.0	-73.90	377.58	10.20	-63.70
O=C([O-])COC1=CC=CC(C(=O)NCC2=CC=CC(C[NH+]3CCCC3)=C2)=C1	REAL300004427103	0	51	0.0	-81.37	408.67	10.46	-70.91
O=C([O-])C1=CC=CC(C(=O)NCC2=CC=CC(C[NH+]3CCCC3)=C2)=C1	REAL300004427104	0	47	0.0	-84.33	379.87	10.29	-74.04
O=C([O-])C1=CC=C(C(=O)NCC2=CC=CC(C[NH+]3CCCC3)=C2)S1	REAL300004427105	0	44	0.0	-67.87	371.88	9.35	-58.52
O=C([O-])C1=CC=CC(C(=O)NCC2=CC=CC(C[NH+]3CCCC3)=C2)=N1	REAL300004427106	0	46	0.0	-64.26	375.70	8.46	-55.80
CC(SC1=CC=CC=C1C(=O)NCC1=CC=CC(C[NH+]2CCCC2)=C1)C(=O)[O-]	REAL300004427107	0	54	0.0	-79.35	432.45	12.02	-67.33
O=C([O-])C1=CC=C(CCC(=O)NCC2=CC=CC(C[NH+]3CCCC3)=C2)C=C1	REAL300004427108	0	53	0.0	-78.83	423.65	11.68	-67.15
O=C([O-])C1=CC(C(=O)NCC2=CC=CC(C[NH+]3CCCC3)=C2)=CC=N1	REAL300004427109	0	46	0.0	-85.92	375.95	8.53	-77.39
O=C([O-])C1=CC=C(C=CC(=O)NCC2=CC=CC(C[NH+]3CCCC3)=C2)C=C1	REAL300004427110	0	51	0.0	-78.16	412.10	11.38	-66.78
O=C([O-])C1=CC(C(=O)NCC2=CC=CC(C[NH+]3CCCC3)=C2)=CC([N+](=O)[O-])=C1	REAL300004427111	0	49	0.0	-73.78	405.75	10.85	-62.93
O=C([O-])C1=CC(C(=O)NCC2=CC=CC(C[NH+]3CCCC3)=C2)=CC([N+](=O)[O-])=C1	REAL300004427112	0	49	0.0	-73.78	405.75	10.85	-62.93
O=C([O-])C1=CC=C(C(=O)NCC2=CC=CC(C[NH+]3CCCC3)=C2)O1	REAL300004427113	0	44	0.0	-63.93	366.30	8.68	-55.25
O=C([O-])C1=CC=CC=C1CCC(=O)NCC1=CC=CC(C[NH+]2CCCC2)=C1	REAL300004427114	0	53	0.0	-70.54	415.01	11.41	-59.13
CC1=CC(C(=O)NCC2=CC=CC(C[NH+]3CCCC3)=C2)=CC(C)=C1OCC(=O)[O-]	REAL300004427115	0	57	0.0	-75.88	452.68	12.03	-63.85
O=C([O-])C1=CC(CC(=O)NCC2=CC=CC(C[NH+]3CCCC3)=C2)=CC=C1	REAL300004427116	0	50	0.0	-81.75	402.26	10.86	-70.89
O=C([O-])C1(C(=O)NCC2=CC=CC(C[NH+]3CCCC3)=C2)CC1	REAL300004427117	0	44	0.0	-56.30	348.74	8.83	-47.47
O=C([O-])C1(C(=O)NCC2=CC=CC(C[NH+]3CCCC3)=C2)CC1	REAL300004427118	0	44	0.0	-56.30	348.74	8.83	-47.47
O=C([O-])C1CCCC(C(=O)NCC2=CC=CC(C[NH+]3CCCC3)=C2)C1	REAL300004427119	0	53	0.0	-84.28	399.46	10.36	-73.92
O=C([O-])C1=CC=C(C(=O)NCC2=CC=CC(C[NH+]3CCCC3)=C2)C=N1	REAL300004427120	0	46	0.0	-73.73	375.74	8.52	-65.21
O=C([O-])C1=CC=C(C(=O)NCC2=CC=CC(C[NH+]3CCCC3)=C2)N=C1	REAL300004427121	0	46	0.0	-65.63	374.99	8.45	-57.18
CC(C)(CC(=O)[O-])CC(=O)NCC1=CC=CC(C[NH+]2CCCC2)=C1	REAL300004427122	0	52	0.0	-74.25	389.02	9.72	-64.53
O=C([O-])C1=CC=C(C(=O)NCC2=CC=CC(C[NH+]3CCCC3)=C2)C(F)=C1	REAL300004427123	0	47	0.0	-74.04	384.39	10.36	-63.68
O=C([O-])C1=CN=C(C(=O)NCC2=CC=CC(C[NH+]3CCCC3)=C2)C=N1	REAL300004427124	0	45	0.0	-67.70	370.57	6.59	-61.11
O=C([O-])[C@H]1CC[C@H](C(=O)NCC2=CC=CC(C[NH+]3CCCC3)=C2)CC1	REAL300004427125	0	53	0.0	-73.84	402.40	10.39	-63.45
O=C([O-])C1CCC(C(=O)NCC2=CC=CC(C[NH+]3CCCC3)=C2)CC1	REAL300004427126	0	53	0.0	-73.98	403.71	10.43	-63.55
O=C([O-])C1=CC=C(CC(=O)NCC2=CC=CC(C[NH+]3CCCC3)=C2)C=C1	REAL300004427127	0	50	0.0	-85.66	402.25	10.87	-74.79
O=C([O-])C1=CN(CC(=O)NCC2=CC=CC(C[NH+]3CCCC3)=C2)N=N1	REAL300004427128	0	46	0.0	-87.53	379.40	6.85	-80.68
CC1=NC(C(=O)NCC2=CC=CC(C[NH+]3CCCC3)=C2)=CC=C1C(=O)[O-]	REAL300004427129	0	49	0.0	-65.63	391.25	8.97	-56.66
O=C([O-])C1=CC=C(C(=O)NCC2=CC=CC(C[NH+]3CCCC3)=C2)C=C1	REAL300004427130	0	47	0.0	-73.90	377.58	10.20	-63.70
O=C([O-])[C@@H]1CC[C@H](C(=O)NCC2=CC=CC(C[NH+]3CCCC3)=C2)C1	REAL300004427131	0	50	0.0	-80.06	385.97	9.74	-70.32
O=C([O-])CC1=CC=CC(C(=O)NCC2=CC=CC(C[NH+]3CCCC3)=C2)=C1	REAL300004427132	0	50	0.0	-77.50	402.05	11.05	-66.45
O=C([O-])CC1=C(C(=O)NCC2=CC=CC(C[NH+]3CCCC3)=C2)C=CO1	REAL300004427133	0	47	0.0	-77.52	380.05	9.10	-68.42
CC1=COC(CC(=O)[O-])=C1C(=O)NCC1=CC=CC(C[NH+]2CCCC2)=C1	REAL300004427134	0	50	0.0	-81.39	406.88	9.72	-71.67
O=C([O-])C1=CC=NC(C(=O)NCC2=CC=CC(C[NH+]3CCCC3)=C2)=C1	REAL300004427135	0	46	0.0	-73.97	375.18	8.47	-65.50
O=C([O-])C12CC(C(=O)NCC3=CC=CC(C[NH+]4CCCC4)=C3)(C1)C2	REAL300004427136	0	48	0.0	-72.59	380.76	9.76	-62.83
O=C([O-])C1(C(=O)NCC2=CC=CC(C[NH+]3CCCC3)=C2)CCC1	REAL300004427137	0	47	0.0	-54.67	364.39	9.18	-45.49
CC(C)(C(=O)[O-])C(=O)NCC1=CC=CC(C[NH+]2CCCC2)=C1	REAL300004427138	0	46	0.0	-79.31	359.62	9.55	-69.76
O=C([O-])C1CCC(CC(=O)NCC2=CC=CC(C[NH+]3CCCC3)=C2)CC1	REAL300004427139	0	56	0.0	-81.11	424.66	11.22	-69.89
O=C([O-])C12CCC(C(=O)NCC3=CC=CC(C[NH+]4CCCC4)=C3)(CC1)C2	REAL300004427140	0	54	0.0	-81.89	411.55	10.58	-71.31
O=C([O-])C12CCC(C(=O)NCC3=CC=CC(C[NH+]4CCCC4)=C3)(CC1)CC2	REAL300004427141	0	57	0.0	-75.67	421.15	11.09	-64.58
CC(C)(CC(=O)[O-])CC(=O)NCC1=CC=CC(C[NH+]2CCCC2)=C1	REAL300004427142	0	52	0.0	-74.25	389.02	9.72	-64.53
O=C([O-])CCCC(=O)NCC1=CC=CC(C[NH+]2CCCC2)=C1	REAL300004427143	0	46	0.0	-77.81	366.67	8.90	-68.91
CC(CC(=O)[O-])CC(=O)NCC1=CC=CC(C[NH+]2CCCC2)=C1	REAL300004427144	0	49	0.0	-76.26	379.27	9.34	-66.92
O=C([O-])C1=C2N=CC=C(C(=O)NCC3=CC=CC(C[NH+]4CCCC4)=C3)N2N=C1	REAL300004427145	0	49	0.0	-76.31	399.45	9.49	-66.82
O=C([O-])CC1=C(C(=O)NCC2=CC=CC(C[NH+]3CCCC3)=C2)NC2=CC=CC=C21	REAL300004427146	0	54	0.0	-82.64	429.74	10.89	-71.75
O=C([O-])C1=CC(C(=O)NCC2=CC=CC(C[NH+]3CCCC3)=C2)=NO1	REAL300004427147	0	43	0.0	-64.00	358.45	7.75	-56.25
O=C([O-])C1(C(=O)NCC2=CC=CC(C[NH+]3CCCC3)=C2)CCCC1	REAL300004427148	0	50	0.0	-56.95	381.75	9.86	-47.09
CC1=C(C(=O)NCC2=CC=CC(C[NH+]3CCCC3)=C2)C=C(C(=O)[O-])O1	REAL300004427149	0	47	0.0	-67.95	383.00	9.44	-58.51
CC1=C(C(=O)[O-])OC(C(=O)NCC2=CC=CC(C[NH+]3CCCC3)=C2)=C1	REAL300004427150	0	47	0.0	-64.28	381.94	9.16	-55.12
O=C([O-])C1=CN(CC(=O)NCC2=CC=CC(C[NH+]3CCCC3)=C2)N=C1	REAL300004427151	0	47	0.0	-83.56	384.33	8.34	-75.22
O=C([O-])C=CC1=CC=C(C(=O)NCC2=CC=CC(C[NH+]3CCCC3)=C2)O1	REAL300004427152	0	48	0.0	-66.74	397.14	9.77	-56.97
O=C([O-])C1(C(=O)NCC2=CC=CC(C[NH+]3CCCC3)=C2)CC2(CCC2)C1	REAL300004427153	0	54	0.0	-65.08	408.72	10.89	-54.19
O=C([O-])COC1=CC=C(C(=O)NCC2=CC=CC(C[NH+]3CCCC3)=C2)C=C1	REAL300004427154	0	51	0.0	-73.92	410.87	10.58	-63.34
O=C([O-])CSCCC(=O)NCC1=CC=CC(C[NH+]2CCCC2)=C1	REAL300004427155	0	47	0.0	-72.49	389.70	9.48	-63.01
O=C([O-])C1=CC=C(C(=O)NCC2=CC=CC(C[NH+]3CCCC3)=C2)N=C1	REAL300004427156	0	46	0.0	-65.63	374.99	8.45	-57.18
O=C([O-])COCC(=O)NCC1=CC=CC(C[NH+]2CCCC2)=C1	REAL300004427157	0	44	0.0	-80.11	358.80	8.15	-71.96
CN1N=C(C(=O)[O-])C=C1C(=O)NCC1=CC=CC(C[NH+]2CCCC2)=C1	REAL300004427158	0	47	0.0	-72.16	382.30	7.95	-64.21
C[C@@H]1C[C@H](C(=O)NCC2=CC=CC(C[NH+]3CCCC3)=C2)O[C@H]1C(=O)[O-]	REAL300004427159	0	51	0.0	-82.81	401.66	9.78	-73.03
CC(C)(CCC(=O)[O-])C(=O)NCC1=CC=CC(C[NH+]2CCCC2)=C1	REAL300004427160	0	52	0.0	-79.54	397.83	9.84	-69.70
O=C([O-])CC1=CC=C(C(=O)NCC2=CC=CC(C[NH+]3CCCC3)=C2)C=C1	REAL300004427161	0	50	0.0	-70.67	402.05	11.06	-59.61
O=C([O-])C=CC1=CC=C(C(=O)NCC2=CC=CC(C[NH+]3CCCC3)=C2)C=C1	REAL300004427162	0	51	0.0	-75.38	411.94	11.58	-63.80
O=C([O-])C1=COC(C=CC(=O)NCC2=CC=CC(C[NH+]3CCCC3)=C2)=C1	REAL300004427163	0	48	0.0	-75.17	396.66	9.62	-65.55
O=C([O-])CCC1=CC=CC=C1C(=O)NCC1=CC=CC(C[NH+]2CCCC2)=C1	REAL300004427164	0	53	0.0	-83.29	412.57	11.72	-71.57
O=C([O-])C1=C(COCC(=O)NCC2=CC=CC(C[NH+]3CCCC3)=C2)OC=N1	REAL300004427165	0	50	0.0	-83.39	410.36	5.93	-77.46
O=C([O-])C1=CC=C(C=CC(=O)NCC2=CC=CC(C[NH+]3CCCC3)=C2)O1	REAL300004427166	0	48	0.0	-71.27	398.19	10.00	-61.27
O=C([O-])[C@@H]1CC[C@H](C(=O)NCC2=CC=CC(C[NH+]3CCCC3)=C2)C1	REAL300004427167	0	50	0.0	-80.06	385.97	9.74	-70.32
CC1=CC=C(C(=O)NCC2=CC=CC(C[NH+]3CCCC3)=C2)C=C1C(=O)[O-]	REAL300004427168	0	50	0.0	-83.84	393.58	10.73	-73.11
O=C([O-])C1=CN=CC(C(=O)NCC2=CC=CC(C[NH+]3CCCC3)=C2)=C1	REAL300004427169	0	46	0.0	-75.97	372.75	8.40	-67.57
CC1=NC=C(C(=O)[O-])C=C1C(=O)NCC1=CC=CC(C[NH+]2CCCC2)=C1	REAL300004427170	0	49	0.0	-61.82	389.05	9.06	-52.76
O=C([O-])C1=NN(CC(=O)NCC2=CC=CC(C[NH+]3CCCC3)=C2)C=C1	REAL300004427171	0	47	0.0	-96.66	383.66	8.36	-88.30
O=C([O-])C1=NN(CCCC(=O)NCC2=CC=CC(C[NH+]3CCCC3)=C2)C=C1	REAL300004427172	0	53	0.0	-95.90	427.27	9.73	-86.17
O=C([O-])[C@@H]1CC[C@@H]1C(=O)NCC1=CC=CC(C[NH+]2CCCC2)=C1	REAL300004427173	0	47	0.0	-73.70	365.69	9.04	-64.66
O=C([O-])CC[C@@H]1CC[C@H](C(=O)NCC2=CC=CC(C[NH+]3CCCC3)=C2)O1	REAL300004427174	0	54	0.0	-84.50	421.99	10.19	-74.31
O=C(CC[C@@H]1C[C@H](C(=O)[O-])CO1)NCC1=CC=CC(C[NH+]2CCCC2)=C1	REAL300004427175	0	54	0.0	-75.57	420.39	8.99	-66.58
O=C([O-])[C@@H]1CC[C@@H]1C(=O)NCC1=CC=CC(C[NH+]2CCCC2)=C1	REAL300004427176	0	47	0.0	-73.70	365.69	9.04	-64.66
O=C([O-])[C@@H]1C[C@@H]1C(=O)NCC1=CC=CC(C[NH+]2CCCC2)=C1	REAL300004427177	0	44	0.0	-63.41	352.38	8.62	-54.79
CC1=C(C(=O)NCC2=CC=CC(C[NH+]3CCCC3)=C2)OC(C(=O)[O-])=C1	REAL300004427178	0	47	0.0	-64.23	381.82	9.26	-54.97
O=C([O-])[C@H]1C2C=CC(CC2)[C@H]1C(=O)NCC1=CC=CC(C[NH+]2CCCC2)=C1	REAL300004427179	0	55	0.0	-58.45	407.75	11.47	-46.98
CCC(C(=O)[O-])C(=O)NCC1=CC=CC(C[NH+]2CCCC2)=C1	REAL300004427180	0	46	0.0	-64.51	358.64	8.97	-55.54
CC(C)C(C(=O)[O-])C(=O)NCC1=CC=CC(C[NH+]2CCCC2)=C1	REAL300004427181	0	49	0.0	-59.84	380.72	9.30	-50.54
O=C([O-])[C@@H]1CCCC[C@@H]1C(=O)NCC1=CC=CC(C[NH+]2CCCC2)=C1	REAL300004427182	0	53	0.0	-82.49	391.52	11.00	-71.49
O=C([O-])C1CCCN(CC(=O)NCC2=CC=CC(C[NH+]3CCCC3)=C2)C1	REAL300004427183	1	55	0.0	-72.24	416.77	8.24	-64.00
O=C([O-])[C@@H]1C[C@H]1C(=O)NCC1=CC=CC(C[NH+]2CCCC2)=C1	REAL300004427184	0	44	0.0	-70.89	354.02	8.72	-62.17
O=C([O-])C1(C(=O)NCC2=CC=CC(C[NH+]3CCCC3)=C2)CC1C1=CC=CC=C1	REAL300004427185	0	54	0.0	-63.10	417.54	12.21	-50.89
O=C([O-])CC1=C(C(=O)NCC2=CC=CC(C[NH+]3CCCC3)=C2)NC2=CC=CC=C21	REAL300004427186	0	54	0.0	-82.64	429.74	10.89	-71.75
O=C([O-])C1=CN(CC(=O)NCC2=CC=CC(C[NH+]3CCCC3)=C2)C2=CC=CC=C12	REAL300004427187	0	54	0.0	-95.82	435.61	12.31	-83.51
O=C([O-])C1CC12CC(C(=O)NCC1=CC=CC(C[NH+]3CCCC3)=C1)C2	REAL300004427188	0	51	0.0	-83.81	395.53	11.35	-72.46
O=C([O-])[C@H]1C[C@@H](C(=O)NCC2=CC=CC(C[NH+]3CCCC3)=C2)C1	REAL300004427189	0	47	0.0	-79.96	369.35	9.19	-70.77
CC(C)[C@@]1(C(=O)[O-])C[C@@H]1C(=O)NCC1=CC=CC(C[NH+]2CCCC2)=C1	REAL300004427190	0	53	0.0	-84.88	407.24	11.38	-73.50
CC1=CC=C(C(=O)[O-])C=C1C(=O)NCC1=CC=CC(C[NH+]2CCCC2)=C1	REAL300004427191	0	50	0.0	-64.20	393.62	10.86	-53.34
CC1(C(=O)[O-])CC(C(=O)NCC2=CC=CC(C[NH+]3CCCC3)=C2)C1	REAL300004427192	0	50	0.0	-69.04	389.03	9.70	-59.34
O=C([O-])C1=C(C(=O)NCC2=CC=CC(C[NH+]3CCCC3)=C2)C=CS1	REAL300004427193	0	44	0.0	-84.19	366.01	10.11	-74.08
O=C([O-])C1=NNC(C(=O)NCC2=CC=CC(C[NH+]3CCCC3)=C2)=C1	REAL300004427194	0	44	0.0	-78.22	363.73	6.70	-71.52
CC1=C(C(=O)[O-])C=NC=C1C(=O)NCC1=CC=CC(C[NH+]2CCCC2)=C1	REAL300004427195	0	49	0.0	-73.94	383.23	8.95	-64.99
CCCC(C(=O)[O-])C(=O)NCC1=CC=CC(C[NH+]2CCCC2)=C1	REAL300004427196	0	49	0.0	-64.74	380.15	9.75	-54.99
CC1=CC(C(=O)[O-])=CC=C1C(=O)NCC1=CC=CC(C[NH+]2CCCC2)=C1	REAL300004427197	0	50	0.0	-73.92	393.60	10.87	-63.05
O=C([O-])C1=CC=C(C(=O)NCC2=CC=CC(C[NH+]3CCCC3)=C2)C(Cl)=C1	REAL300004427198	0	47	0.0	-72.63	392.34	10.79	-61.84
O=C([O-])C1CC2(C1)CC(C(=O)NCC1=CC=CC(C[NH+]3CCCC3)=C1)C2	REAL300004427199	0	54	0.0	-76.42	418.54	11.04	-65.38
COC1=CC(C(=O)[O-])=NC(C(=O)NCC2=CC=CC(C[NH+]3CCCC3)=C2)=C1	REAL300004427200	0	50	0.0	-62.19	407.71	7.87	-54.32
CN1C(C(=O)[O-])=CC=C1C(=O)NCC1=CC=CC(C[NH+]2CCCC2)=C1	REAL300004427201	0	48	0.0	-74.29	380.20	9.40	-64.89
O=C([O-])C1(C(=O)NCC2=CC=CC(C[NH+]3CCCC3)=C2)CC=CC1	REAL300004427202	0	48	0.0	-56.64	374.06	9.72	-46.92
O=C([O-])CCC1=CC=C(C(=O)NCC2=CC=CC(C[NH+]3CCCC3)=C2)C=C1	REAL300004427203	0	53	0.0	-73.16	423.45	11.87	-61.29
CC1=NNC(C(=O)NCC2=CC=CC(C[NH+]3CCCC3)=C2)=C1C(=O)[O-]	REAL300004427204	0	47	0.0	-79.00	373.12	8.00	-71.00
O=C([O-])CC1(CC(=O)NCC2=CC=CC(C[NH+]3CCCC3)=C2)CC1	REAL300004427205	0	50	0.0	-74.04	391.42	10.03	-64.01
O=C([O-])C1C(F)(F)C12CC(C(=O)NCC1=CC=CC(C[NH+]3CCCC3)=C1)C2	REAL300004427206	0	51	0.0	-75.03	411.66	10.68	-64.35
O=C([O-])C1=NC(C(=O)NCC2=CC=CC(C[NH+]3CCCC3)=C2)=CS1	REAL300004427207	0	43	0.0	-61.75	367.25	7.33	-54.42
COC(C(=O)[O-])C(=O)NCC1=CC=CC(C[NH+]2CCCC2)=C1	REAL300004427208	0	44	0.0	-60.98	355.23	8.03	-52.95
C[C@]1(C(=O)NCC2=CC=CC(C[NH+]3CCCC3)=C2)C[C@H]1C(=O)[O-]	REAL300004427209	0	47	0.0	-84.18	372.79	9.11	-75.07
CC1=C(C(=O)NCC2=CC=CC(C[NH+]3CCCC3)=C2)C=C(C(=O)[O-])S1	REAL300004427210	0	47	0.0	-65.30	389.12	10.13	-55.17
CC1=C(C(=O)[O-])C=CC(F)=C1C(=O)NCC1=CC=CC(C[NH+]2CCCC2)=C1	REAL300004427211	0	50	0.0	-68.77	401.51	10.47	-58.30
O=C([O-])C1=C2C=C(C(=O)NCC3=CC=CC(C[NH+]4CCCC4)=C3)SC2=CC=C1	REAL300004427212	0	50	0.0	-84.53	412.76	11.46	-73.07
O=C([O-])C1=NC=CC=C1CCC(=O)NCC1=CC=CC(C[NH+]2CCCC2)=C1	REAL300004427213	0	52	0.0	-82.42	411.16	9.66	-72.76
O=C([O-])C12CC(C(=O)NCC3=CC=CC(C[NH+]4CCCC4)=C3)(C1)OC2	REAL300004427214	0	49	0.0	-69.20	387.90	7.75	-61.45
O=C([O-])C1=CC=C(/C=C/C(=O)NCC2=CC=CC(C[NH+]3CCCC3)=C2)C=C1	REAL300004427215	0	51	0.0	-78.15	412.10	11.38	-66.77
CC1CC1(C(=O)[O-])C(=O)NCC1=CC=CC(C[NH+]2CCCC2)=C1	REAL300004427216	0	47	0.0	-56.56	364.07	9.46	-47.10
O=C([O-])C1(C(=O)NCC2=CC=CC(C[NH+]3CCCC3)=C2)CC2(CCC2)C1	REAL300004427217	0	54	0.0	-65.08	408.72	10.89	-54.19
CN1N=CC(C(=O)[O-])=C1C(=O)NCC1=CC=CC(C[NH+]2CCCC2)=C1	REAL300004427218	0	47	0.0	-80.83	385.84	7.71	-73.12
O=C([O-])C1=CSC2=C1NC(C(=O)NCC1=CC=CC(C[NH+]3CCCC3)=C1)=C2	REAL300004427219	0	48	0.0	-66.05	402.76	9.20	-56.85
O=C([O-])C1=CC2=C(C=C(C(=O)NCC3=CC=CC(C[NH+]4CCCC4)=C3)N2)S1	REAL300004427220	0	48	0.0	-74.70	405.22	9.43	-65.27
O=C([O-])C1=COC2=C1NC(C(=O)NCC1=CC=CC(C[NH+]3CCCC3)=C1)=C2	REAL300004427221	0	48	0.0	-67.16	394.11	8.33	-58.83
CC1=C(C(=O)[O-])C=CC=C1C(=O)NCC1=CC=CC(C[NH+]2CCCC2)=C1	REAL300004427222	0	50	0.0	-81.31	387.74	10.74	-70.57
O=C([O-])C1=CC=C(C=CC(=O)NCC2=CC=CC(C[NH+]3CCCC3)=C2)C=N1	REAL300004427223	0	50	0.0	-79.49	407.88	9.60	-69.89
C=C1CCC1(C(=O)[O-])C(=O)NCC1=CC=CC(C[NH+]2CCCC2)=C1	REAL300004427224	0	48	0.0	-57.78	376.58	9.73	-48.05
O=C([O-])C1=CSC(C(=O)NCC2=CC=CC(C[NH+]3CCCC3)=C2)=C1	REAL300004427225	0	44	0.0	-79.31	370.80	9.19	-70.12
O=C([O-])[C@H]1[C@@H]2CC[C@@H](O2)[C@H]1C(=O)NCC1=CC=CC(C[NH+]2CCCC2)=C1	REAL300004427226	0	52	0.0	-70.34	397.76	8.56	-61.78
O=C([O-])C1=CC=CC2=C(C(=O)NCC3=CC=CC(C[NH+]4CCCC4)=C3)C=CC=C12	REAL300004427227	0	53	0.0	-80.11	413.59	12.26	-67.85
CC(C)[C@]1(C(=O)NCC2=CC=CC(C[NH+]3CCCC3)=C2)C[C@H]1C(=O)[O-]	REAL300004427228	0	53	0.0	-83.50	405.89	11.13	-72.37
CC1=CC(C(=O)[O-])=CC=C1CC(=O)NCC1=CC=CC(C[NH+]2CCCC2)=C1	REAL300004427229	0	53	0.0	-87.09	418.96	11.34	-75.75
O=C([O-])C1=CSC(CC(=O)NCC2=CC=CC(C[NH+]3CCCC3)=C2)=C1	REAL300004427230	0	47	0.0	-81.51	393.80	10.01	-71.50
O=C([O-])C1=CC=C(CC(=O)NCC2=CC=CC(C[NH+]3CCCC3)=C2)C=C1F	REAL300004427231	0	50	0.0	-87.99	406.80	10.89	-77.10
CC1(C)[C@H](C(=O)[O-])[C@@H]1C(=O)NCC1=CC=CC(C[NH+]2CCCC2)=C1	REAL300004427232	0	50	0.0	-68.98	384.82	9.77	-59.21
O=C([O-])C1=C2CCCCC2=C(C(=O)NCC2=CC=CC(C[NH+]3CCCC3)=C2)S1	REAL300004427233	0	54	0.0	-68.63	426.58	11.72	-56.91
O=C([O-])C12CCC(C(=O)NCC3=CC=CC(C[NH+]4CCCC4)=C3)(CC1)CC2	REAL300004427234	0	57	0.0	-75.67	421.15	11.09	-64.58
O=C([O-])C1=CC=C(C(=O)NCC2=CC=CC(C[NH+]3CCOCC3)=C2)C=C1	REAL300004427235	1	48	0.0	-77.03	386.22	8.55	-68.48
O=C([O-])COC1=CC=CC(C(=O)NCC2=CC=CC(C[NH+]3CCOCC3)=C2)=C1	REAL300004427236	1	52	0.0	-84.57	417.30	8.82	-75.75
O=C([O-])C1=CC=CC(C(=O)NCC2=CC=CC(C[NH+]3CCOCC3)=C2)=C1	REAL300004427237	1	48	0.0	-87.44	386.23	8.55	-78.89
O=C([O-])C1=CC=C(C(=O)NCC2=CC=CC(C[NH+]3CCOCC3)=C2)S1	REAL300004427238	1	45	0.0	-70.90	380.52	7.71	-63.19
O=C([O-])C1=CC=CC(C(=O)NCC2=CC=CC(C[NH+]3CCOCC3)=C2)=N1	REAL300004427239	1	47	0.0	-66.94	384.34	6.82	-60.12
O=C([O-])C1=CC=C(CCC(=O)NCC2=CC=CC(C[NH+]3CCOCC3)=C2)C=C1	REAL300004427240	1	54	0.0	-81.92	432.29	10.04	-71.88
O=C([O-])C1=CC(C(=O)NCC2=CC=CC(C[NH+]3CCOCC3)=C2)=CC=N1	REAL300004427241	1	47	0.0	-89.13	382.31	6.79	-82.34
O=C(C=CC1=CC=C(C(=O)[O-])C=C1)NCC1=CC=CC(C[NH+]2CCOCC2)=C1	REAL300004427242	1	52	0.0	-81.20	420.74	9.73	-71.47
O=C([O-])C1=CC(C(=O)NCC2=CC=CC(C[NH+]3CCOCC3)=C2)=CC([N+](=O)[O-])=C1	REAL300004427243	1	50	0.0	-77.00	414.38	9.21	-67.79
O=C([O-])C1=CC(C(=O)NCC2=CC=CC(C[NH+]3CCOCC3)=C2)=CC([N+](=O)[O-])=C1	REAL300004427244	1	50	0.0	-77.00	414.38	9.21	-67.79
O=C([O-])C1=CC=C(C(=O)NCC2=CC=CC(C[NH+]3CCOCC3)=C2)O1	REAL300004427245	1	45	0.0	-66.81	372.66	6.94	-59.87
O=C([O-])C1=CC=CC=C1CCC(=O)NCC1=CC=CC(C[NH+]2CCOCC2)=C1	REAL300004427246	1	54	0.0	-73.61	423.65	9.77	-63.84
O=C([O-])C1=CC(CC(=O)NCC2=CC=CC(C[NH+]3CCOCC3)=C2)=CC=C1	REAL300004427247	1	51	0.0	-84.96	410.90	9.22	-75.74
O=C([O-])C1(C(=O)NCC2=CC=CC(C[NH+]3CCOCC3)=C2)CC1	REAL300004427248	1	45	0.0	-59.17	357.38	7.18	-51.99
O=C([O-])C1(C(=O)NCC2=CC=CC(C[NH+]3CCOCC3)=C2)CC1	REAL300004427249	1	45	0.0	-59.17	357.38	7.18	-51.99
O=C([O-])C1CCCC(C(=O)NCC2=CC=CC(C[NH+]3CCOCC3)=C2)C1	REAL300004427250	1	54	0.0	-87.37	405.83	8.62	-78.75
O=C([O-])C1=CC=C(C(=O)NCC2=CC=CC(C[NH+]3CCOCC3)=C2)C=N1	REAL300004427251	1	47	0.0	-76.82	382.10	6.78	-70.04
O=C([O-])C1=CC=C(C(=O)NCC2=CC=CC(C[NH+]3CCOCC3)=C2)N=C1	REAL300004427252	1	47	0.0	-68.68	383.63	6.81	-61.87
CC(C)(CC(=O)[O-])CC(=O)NCC1=CC=CC(C[NH+]2CCOCC2)=C1	REAL300004427253	1	53	0.0	-77.29	395.38	7.98	-69.31
O=C([O-])C1=CC=C(C(=O)NCC2=CC=CC(C[NH+]3CCOCC3)=C2)C(F)=C1	REAL300004427254	1	48	0.0	-77.21	390.75	8.62	-68.59
O=C([O-])C1=CN=C(C(=O)NCC2=CC=CC(C[NH+]3CCOCC3)=C2)C=N1	REAL300004427255	1	46	0.0	-70.80	379.21	4.95	-65.85
O=C([O-])[C@H]1CC[C@H](C(=O)NCC2=CC=CC(C[NH+]3CCOCC3)=C2)CC1	REAL300004427256	1	54	0.0	-76.30	411.03	8.76	-67.54
O=C([O-])C1CCC(C(=O)NCC2=CC=CC(C[NH+]3CCOCC3)=C2)CC1	REAL300004427257	1	54	0.0	-78.60	404.49	8.61	-69.99
O=C([O-])C1=CC=C(CC(=O)NCC2=CC=CC(C[NH+]3CCOCC3)=C2)C=C1	REAL300004427258	1	51	0.0	-88.89	410.89	9.23	-79.66
O=C([O-])C1=CN(CC(=O)NCC2=CC=CC(C[NH+]3CCOCC3)=C2)N=N1	REAL300004427259	1	47	0.0	-90.72	388.03	5.21	-85.51
CC1=NC(C(=O)NCC2=CC=CC(C[NH+]3CCOCC3)=C2)=CC=C1C(=O)[O-]	REAL300004427260	1	50	0.0	-68.73	399.89	7.33	-61.40
O=C([O-])C1=CC=C(C(=O)NCC2=CC=CC(C[NH+]3CCOCC3)=C2)C=C1	REAL300004427261	1	48	0.0	-77.03	386.22	8.55	-68.48
O=C([O-])[C@@H]1CC[C@H](C(=O)NCC2=CC=CC(C[NH+]3CCOCC3)=C2)C1	REAL300004427262	1	51	0.0	-84.76	394.65	8.11	-76.65
O=C([O-])CC1=CC=CC(C(=O)NCC2=CC=CC(C[NH+]3CCOCC3)=C2)=C1	REAL300004427263	1	51	0.0	-80.66	408.41	9.31	-71.35
O=C([O-])CC1=C(C(=O)NCC2=CC=CC(C[NH+]3CCOCC3)=C2)C=CO1	REAL300004427264	1	48	0.0	-80.82	388.68	7.45	-73.37
CC1=COC(CC(=O)[O-])=C1C(=O)NCC1=CC=CC(C[NH+]2CCOCC2)=C1	REAL300004427265	1	51	0.0	-84.19	415.52	8.08	-76.11
O=C([O-])C1=CC=NC(C(=O)NCC2=CC=CC(C[NH+]3CCOCC3)=C2)=C1	REAL300004427266	1	47	0.0	-77.01	383.83	6.83	-70.18
O=C([O-])C12CC(C(=O)NCC3=CC=CC(C[NH+]4CCOCC4)=C3)(C1)C2	REAL300004427267	1	49	0.0	-75.34	389.66	8.11	-67.23
O=C([O-])C1(C(=O)NCC2=CC=CC(C[NH+]3CCOCC3)=C2)CCC1	REAL300004427268	1	48	0.0	-59.29	373.03	7.52	-51.77
CC(C)(C(=O)[O-])C(=O)NCC1=CC=CC(C[NH+]2CCOCC2)=C1	REAL300004427269	1	47	0.0	-82.25	365.98	7.80	-74.45
O=C([O-])C1CCC(CC(=O)NCC2=CC=CC(C[NH+]3CCOCC3)=C2)CC1	REAL300004427270	1	57	0.0	-84.19	431.02	9.48	-74.71
O=C([O-])C12CCC(C(=O)NCC3=CC=CC(C[NH+]4CCOCC4)=C3)(CC1)C2	REAL300004427271	1	55	0.0	-85.09	420.20	8.94	-76.15
O=C([O-])C12CCC(C(=O)NCC3=CC=CC(C[NH+]4CCOCC4)=C3)(CC1)CC2	REAL300004427272	1	58	0.0	-78.36	429.79	9.44	-68.92
CC(C)(CC(=O)[O-])CC(=O)NCC1=CC=CC(C[NH+]2CCOCC2)=C1	REAL300004427273	1	53	0.0	-77.29	395.38	7.98	-69.31
O=C([O-])CCCC(=O)NCC1=CC=CC(C[NH+]2CCOCC2)=C1	REAL300004427274	1	47	0.0	-80.83	373.03	7.15	-73.68
CC(CC(=O)[O-])CC(=O)NCC1=CC=CC(C[NH+]2CCOCC2)=C1	REAL300004427275	1	50	0.0	-79.28	385.63	7.60	-71.68
O=C([O-])C1=C2N=CC=C(C(=O)NCC3=CC=CC(C[NH+]4CCOCC4)=C3)N2N=C1	REAL300004427276	1	50	0.0	-79.15	408.09	7.85	-71.30
O=C([O-])C1=CC(C(=O)NCC2=CC=CC(C[NH+]3CCOCC3)=C2)=NO1	REAL300004427277	1	44	0.0	-67.22	367.09	6.11	-61.11
O=C([O-])C1(C(=O)NCC2=CC=CC(C[NH+]3CCOCC3)=C2)CCCC1	REAL300004427278	1	51	0.0	-71.11	390.39	8.22	-62.89
CC1=C(C(=O)NCC2=CC=CC(C[NH+]3CCOCC3)=C2)C=C(C(=O)[O-])O1	REAL300004427279	1	48	0.0	-70.81	389.36	7.70	-63.11
CC1=C(C(=O)[O-])OC(C(=O)NCC2=CC=CC(C[NH+]3CCOCC3)=C2)=C1	REAL300004427280	1	48	0.0	-67.16	390.57	7.52	-59.64
O=C([O-])C1=CN(CC(=O)NCC2=CC=CC(C[NH+]3CCOCC3)=C2)N=C1	REAL300004427281	1	48	0.0	-86.79	392.96	6.69	-80.10
O=C([O-])C=CC1=CC=C(C(=O)NCC2=CC=CC(C[NH+]3CCOCC3)=C2)O1	REAL300004427282	1	49	0.0	-69.55	405.78	8.13	-61.42
O=C([O-])C1(C(=O)NCC2=CC=CC(C[NH+]3CCOCC3)=C2)CC2(CCC2)C1	REAL300004427283	1	55	0.0	-67.71	417.36	9.24	-58.47
O=C([O-])COC1=CC=C(C(=O)NCC2=CC=CC(C[NH+]3CCOCC3)=C2)C=C1	REAL300004427284	1	52	0.0	-77.00	417.22	8.83	-68.17
O=C([O-])CSCCC(=O)NCC1=CC=CC(C[NH+]2CCOCC2)=C1	REAL300004427285	1	48	0.0	-75.55	396.06	7.74	-67.81
O=C([O-])C1=CC=C(C(=O)NCC2=CC=CC(C[NH+]3CCOCC3)=C2)N=C1	REAL300004427286	1	47	0.0	-68.68	383.63	6.81	-61.87
O=C([O-])COCC(=O)NCC1=CC=CC(C[NH+]2CCOCC2)=C1	REAL300004427287	1	45	0.0	-83.15	365.16	6.40	-76.75
CN1N=C(C(=O)[O-])C=C1C(=O)NCC1=CC=CC(C[NH+]2CCOCC2)=C1	REAL300004427288	1	48	0.0	-75.10	388.67	6.21	-68.89
C[C@@H]1C[C@H](C(=O)NCC2=CC=CC(C[NH+]3CCOCC3)=C2)O[C@H]1C(=O)[O-]	REAL300004427289	1	52	0.0	-82.49	408.58	8.06	-74.43
CC(C)(CCC(=O)[O-])C(=O)NCC1=CC=CC(C[NH+]2CCOCC2)=C1	REAL300004427290	1	53	0.0	-82.61	404.19	8.10	-74.51
O=C([O-])CC1=CC=C(C(=O)NCC2=CC=CC(C[NH+]3CCOCC3)=C2)C=C1	REAL300004427291	1	51	0.0	-73.74	408.40	9.32	-64.42
O=C([O-])C=CC1=CC=C(C(=O)NCC2=CC=CC(C[NH+]3CCOCC3)=C2)C=C1	REAL300004427292	1	52	0.0	-78.52	418.29	9.83	-68.69
O=C(C=CC1=CC(C(=O)[O-])=CO1)NCC1=CC=CC(C[NH+]2CCOCC2)=C1	REAL300004427293	1	49	0.0	-78.34	405.30	7.98	-70.36
O=C([O-])CCC1=CC=CC=C1C(=O)NCC1=CC=CC(C[NH+]2CCOCC2)=C1	REAL300004427294	1	54	0.0	-86.25	421.59	10.08	-76.17
O=C([O-])C1=C(COCC(=O)NCC2=CC=CC(C[NH+]3CCOCC3)=C2)OC=N1	REAL300004427295	1	51	0.0	-86.59	419.00	4.29	-82.30
O=C(C=CC1=CC=C(C(=O)[O-])O1)NCC1=CC=CC(C[NH+]2CCOCC2)=C1	REAL300004427296	1	49	0.0	-74.32	406.83	8.36	-65.96
O=C([O-])[C@@H]1CC[C@H](C(=O)NCC2=CC=CC(C[NH+]3CCOCC3)=C2)C1	REAL300004427297	1	51	0.0	-84.76	394.65	8.11	-76.65
CC1=CC=C(C(=O)NCC2=CC=CC(C[NH+]3CCOCC3)=C2)C=C1C(=O)[O-]	REAL300004427298	1	51	0.0	-87.01	402.22	9.08	-77.93
O=C([O-])C1=CN=CC(C(=O)NCC2=CC=CC(C[NH+]3CCOCC3)=C2)=C1	REAL300004427299	1	47	0.0	-79.19	381.38	6.76	-72.43
CC1=NC=C(C(=O)[O-])C=C1C(=O)NCC1=CC=CC(C[NH+]2CCOCC2)=C1	REAL300004427300	1	50	0.0	-64.78	397.67	7.41	-57.37
O=C([O-])C1=NN(CC(=O)NCC2=CC=CC(C[NH+]3CCOCC3)=C2)C=C1	REAL300004427301	1	48	0.0	-99.75	392.29	6.72	-93.03
O=C([O-])C1=NN(CCCC(=O)NCC2=CC=CC(C[NH+]3CCOCC3)=C2)C=C1	REAL300004427302	1	54	0.0	-98.91	435.91	8.09	-90.82
O=C([O-])[C@@H]1CC[C@@H]1C(=O)NCC1=CC=CC(C[NH+]2CCOCC2)=C1	REAL300004427303	1	48	0.0	-63.23	374.38	7.40	-55.83
O=C([O-])CC[C@@H]1CC[C@H](C(=O)NCC2=CC=CC(C[NH+]3CCOCC3)=C2)O1	REAL300004427304	1	55	0.0	-86.39	430.07	8.49	-77.90
O=C(CC[C@@H]1C[C@H](C(=O)[O-])CO1)NCC1=CC=CC(C[NH+]2CCOCC2)=C1	REAL300004427305	1	55	0.0	-79.05	429.03	7.34	-71.71
O=C([O-])[C@@H]1CC[C@@H]1C(=O)NCC1=CC=CC(C[NH+]2CCOCC2)=C1	REAL300004427306	1	48	0.0	-63.23	374.38	7.40	-55.83
O=C([O-])[C@@H]1C[C@@H]1C(=O)NCC1=CC=CC(C[NH+]2CCOCC2)=C1	REAL300004427307	1	45	0.0	-78.94	361.08	6.98	-71.96
CC1=C(C(=O)NCC2=CC=CC(C[NH+]3CCOCC3)=C2)OC(C(=O)[O-])=C1	REAL300004427308	1	48	0.0	-67.09	390.46	7.62	-59.47
O=C([O-])[C@H]1C2C=CC(CC2)[C@H]1C(=O)NCC1=CC=CC(C[NH+]2CCOCC2)=C1	REAL300004427309	1	56	0.0	-65.14	417.78	9.61	-55.53
CCC(C(=O)[O-])C(=O)NCC1=CC=CC(C[NH+]2CCOCC2)=C1	REAL300004427310	1	47	0.0	-69.33	371.01	6.99	-62.34
CC(C)C(C(=O)[O-])C(=O)NCC1=CC=CC(C[NH+]2CCOCC2)=C1	REAL300004427311	1	50	0.0	-62.62	387.08	7.56	-55.06
O=C([O-])[C@@H]1CCCC[C@@H]1C(=O)NCC1=CC=CC(C[NH+]2CCOCC2)=C1	REAL300004427312	1	54	0.0	-79.10	399.60	9.30	-69.80
O=C([O-])C1CCC[N@H+](CC(=O)NCC2=CC=CC(CN3CCOCC3)=C2)C1	REAL300004427313	0	56	0.0	-49.61	425.57	6.51	-43.10
O=C([O-])C1CCC[N@@H+](CC(=O)NCC2=CC=CC(CN3CCOCC3)=C2)C1	REAL300004427313	1	56	0.0	-47.91	419.35	6.48	-41.43
O=C([O-])[C@@H]1C[C@H]1C(=O)NCC1=CC=CC(C[NH+]2CCOCC2)=C1	REAL300004427314	1	45	0.0	-76.42	362.18	7.00	-69.42
O=C([O-])C1(C(=O)NCC2=CC=CC(C[NH+]3CCOCC3)=C2)CC1C1=CC=CC=C1	REAL300004427315	1	55	0.0	-65.72	426.18	10.57	-55.15
O=C([O-])C1CC12CC(C(=O)NCC1=CC=CC(C[NH+]3CCOCC3)=C1)C2	REAL300004427316	1	52	0.0	-80.42	407.29	8.88	-71.54
O=C([O-])[C@H]1C[C@@H](C(=O)NCC2=CC=CC(C[NH+]3CCOCC3)=C2)C1	REAL300004427317	1	48	0.0	-82.89	378.01	7.53	-75.36
CC(C)[C@@]1(C(=O)[O-])C[C@@H]1C(=O)NCC1=CC=CC(C[NH+]2CCOCC2)=C1	REAL300004427318	1	54	0.0	-87.38	415.93	9.73	-77.65
CC1=CC=C(C(=O)[O-])C=C1C(=O)NCC1=CC=CC(C[NH+]2CCOCC2)=C1	REAL300004427319	1	51	0.0	-66.98	402.25	9.22	-57.76
CC1(C(=O)[O-])CC(C(=O)NCC2=CC=CC(C[NH+]3CCOCC3)=C2)C1	REAL300004427320	1	51	0.0	-72.01	395.39	7.96	-64.05
O=C([O-])C1=C(C(=O)NCC2=CC=CC(C[NH+]3CCOCC3)=C2)C=CS1	REAL300004427321	1	45	0.0	-88.14	374.01	8.49	-79.65
CC1=C(C(=O)[O-])C=NC=C1C(=O)NCC1=CC=CC(C[NH+]2CCOCC2)=C1	REAL300004427323	1	50	0.0	-77.15	391.89	7.31	-69.84
CCCC(C(=O)[O-])C(=O)NCC1=CC=CC(C[NH+]2CCOCC2)=C1	REAL300004427324	1	50	0.0	-69.72	392.51	7.77	-61.95
CC1=CC(C(=O)[O-])=CC=C1C(=O)NCC1=CC=CC(C[NH+]2CCOCC2)=C1	REAL300004427325	1	51	0.0	-77.08	402.24	9.22	-67.86
O=C([O-])C1=CC=C(C(=O)NCC2=CC=CC(C[NH+]3CCOCC3)=C2)C(Cl)=C1	REAL300004427326	1	48	0.0	-75.80	398.70	9.05	-66.75
O=C([O-])C1CC2(C1)CC(C(=O)NCC1=CC=CC(C[NH+]3CCOCC3)=C1)C2	REAL300004427327	1	55	0.0	-79.65	427.18	9.40	-70.25
CN1C(C(=O)[O-])=CC=C1C(=O)NCC1=CC=CC(C[NH+]2CCOCC2)=C1	REAL300004427329	1	49	0.0	-77.57	388.84	7.75	-69.82
O=C([O-])C1(C(=O)NCC2=CC=CC(C[NH+]3CCOCC3)=C2)CC=CC1	REAL300004427330	1	49	0.0	-61.25	382.70	8.07	-53.18
O=C([O-])CCC1=CC=C(C(=O)NCC2=CC=CC(C[NH+]3CCOCC3)=C2)C=C1	REAL300004427331	1	54	0.0	-76.28	429.79	10.13	-66.15
O=C([O-])CC1(CC(=O)NCC2=CC=CC(C[NH+]3CCOCC3)=C2)CC1	REAL300004427333	1	51	0.0	-76.82	397.78	8.29	-68.53
O=C([O-])C1C(F)(F)C12CC(C(=O)NCC1=CC=CC(C[NH+]3CCOCC3)=C1)C2	REAL300004427334	1	52	0.0	-78.19	420.30	9.04	-69.15
O=C([O-])C1=NC(C(=O)NCC2=CC=CC(C[NH+]3CCOCC3)=C2)=CS1	REAL300004427335	1	44	0.0	-64.56	375.90	5.69	-58.87
COC(C(=O)[O-])C(=O)NCC1=CC=CC(C[NH+]2CCOCC2)=C1	REAL300004427336	1	45	0.0	-71.37	362.26	6.26	-65.11
C[C@]1(C(=O)NCC2=CC=CC(C[NH+]3CCOCC3)=C2)C[C@H]1C(=O)[O-]	REAL300004427337	1	48	0.0	-78.33	381.74	7.48	-70.85
CC1=C(C(=O)NCC2=CC=CC(C[NH+]3CCOCC3)=C2)C=C(C(=O)[O-])S1	REAL300004427338	1	48	0.0	-68.14	395.48	8.39	-59.75
CC1=C(C(=O)[O-])C=CC(F)=C1C(=O)NCC1=CC=CC(C[NH+]2CCOCC2)=C1	REAL300004427339	1	51	0.0	-71.74	410.15	8.83	-62.91
O=C([O-])C1=NC=CC=C1CCC(=O)NCC1=CC=CC(C[NH+]2CCOCC2)=C1	REAL300004427340	1	53	0.0	-85.34	419.79	8.02	-77.32
O=C([O-])C12CC(C(=O)NCC3=CC=CC(C[NH+]4CCOCC4)=C3)(C1)OC2	REAL300004427341	1	50	0.0	-72.33	396.53	6.10	-66.23
CC(C(=O)[O-])C(=O)NCC1=CC=CC(C[NH+]2CCOCC2)=C1	REAL300004427342	1	44	0.0	-80.55	347.24	7.19	-73.36
O=C(/C=C/C1=CC=C(C(=O)[O-])C=C1)NCC1=CC=CC(C[NH+]2CCOCC2)=C1	REAL300004427343	1	52	0.0	-81.25	420.74	9.73	-71.52
CC1CC1(C(=O)[O-])C(=O)NCC1=CC=CC(C[NH+]2CCOCC2)=C1	REAL300004427344	1	48	0.0	-59.37	372.71	7.82	-51.55
O=C([O-])C1(C(=O)NCC2=CC=CC(C[NH+]3CCOCC3)=C2)CC2(CCC2)C1	REAL300004427345	1	55	0.0	-67.71	417.36	9.24	-58.47
CN1N=CC(C(=O)[O-])=C1C(=O)NCC1=CC=CC(C[NH+]2CCOCC2)=C1	REAL300004427346	1	48	0.0	-83.57	392.20	5.97	-77.60
O=C([O-])C1=CSC2=C1NC(C(=O)NCC1=CC=CC(C[NH+]3CCOCC3)=C1)=C2	REAL300004427347	1	49	0.0	-68.90	411.40	7.55	-61.35
O=C([O-])C1=CC2=C(C=C(C(=O)NCC3=CC=CC(C[NH+]4CCOCC4)=C3)N2)S1	REAL300004427348	1	49	0.0	-77.85	411.58	7.69	-70.16
O=C([O-])C1=COC2=C1NC(C(=O)NCC1=CC=CC(C[NH+]3CCOCC3)=C1)=C2	REAL300004427349	1	49	0.0	-70.06	402.75	6.69	-63.37
CC1=C(C(=O)[O-])C=CC=C1C(=O)NCC1=CC=CC(C[NH+]2CCOCC2)=C1	REAL300004427350	1	51	0.0	-84.55	396.38	9.10	-75.45
O=C([O-])C1=CC=C(C=CC(=O)NCC2=CC=CC(C[NH+]3CCOCC3)=C2)C=N1	REAL300004427351	1	51	0.0	-82.67	416.52	7.96	-74.71
C=C1CCC1(C(=O)[O-])C(=O)NCC1=CC=CC(C[NH+]2CCOCC2)=C1	REAL300004427352	1	49	0.0	-60.65	385.22	8.09	-52.56
O=C([O-])C1=CSC(C(=O)NCC2=CC=CC(C[NH+]3CCOCC3)=C2)=C1	REAL300004427353	1	45	0.0	-82.54	379.44	7.55	-74.99
O=C([O-])[C@H]1[C@@H]2CC[C@@H](O2)[C@H]1C(=O)NCC1=CC=CC(C[NH+]2CCOCC2)=C1	REAL300004427354	1	53	0.0	-86.61	406.46	6.91	-79.70
CC(C)[C@]1(C(=O)NCC2=CC=CC(C[NH+]3CCOCC3)=C2)C[C@H]1C(=O)[O-]	REAL300004427355	1	54	0.0	-86.31	414.54	9.48	-76.83
CC1=CC(C(=O)[O-])=CC=C1CC(=O)NCC1=CC=CC(C[NH+]2CCOCC2)=C1	REAL300004427356	1	54	0.0	-90.39	427.61	9.69	-80.70
O=C([O-])C1=CSC(CC(=O)NCC2=CC=CC(C[NH+]3CCOCC3)=C2)=C1	REAL300004427357	1	48	0.0	-84.68	402.44	8.37	-76.31
O=C([O-])C1=CC=C(CC(=O)NCC2=CC=CC(C[NH+]3CCOCC3)=C2)C=C1F	REAL300004427358	1	51	0.0	-91.23	415.44	9.25	-81.98
CC1(C)[C@H](C(=O)[O-])[C@@H]1C(=O)NCC1=CC=CC(C[NH+]2CCOCC2)=C1	REAL300004427359	1	51	0.0	-81.81	392.89	8.08	-73.73
O=C([O-])C12CCC(C(=O)NCC3=CC=CC(C[NH+]4CCOCC4)=C3)(CC1)CC2	REAL300004427360	1	58	0.0	-78.36	429.79	9.44	-68.92
CC[NH+](CC)CC1=CC=CC(CNC(=O)C2=CC=C(C(=O)[O-])C=C2)=C1	REAL300004427361	0	49	0.0	-73.02	383.21	10.12	-62.90
CC[NH+](CC)CC1=CC=CC(CNC(=O)C2=CC=CC(OCC(=O)[O-])=C2)=C1	REAL300004427362	0	53	0.0	-80.53	420.59	10.73	-69.80
CC[NH+](CC)CC1=CC=CC(CNC(=O)C2=CC=CC(C(=O)[O-])=C2)=C1	REAL300004427363	0	49	0.0	-83.30	383.25	10.11	-73.19
CC[NH+](CC)CC1=CC=CC(CNC(=O)C2=CC=C(C(=O)[O-])S2)=C1	REAL300004427364	0	46	0.0	-67.23	383.80	9.61	-57.62
CC[NH+](CC)CC1=CC=CC(CNC(=O)C2=CC=CC(C(=O)[O-])=N2)=C1	REAL300004427365	0	48	0.0	-63.43	381.36	8.39	-55.04
CC[NH+](CC)CC1=CC=CC(CNC(=O)CCC2=CC=C(C(=O)[O-])C=C2)=C1	REAL300004427366	0	55	0.0	-78.08	435.58	11.94	-66.14
CC[NH+](CC)CC1=CC=CC(CNC(=O)C2=CC=NC(C(=O)[O-])=C2)=C1	REAL300004427367	0	48	0.0	-85.04	385.60	8.69	-76.35
CC[NH+](CC)CC1=CC=CC(CNC(=O)C=CC2=CC=C(C(=O)[O-])C=C2)=C1	REAL300004427368	0	53	0.0	-77.42	424.03	11.64	-65.78
CC[NH+](CC)CC1=CC=CC(CNC(=O)C2=CC(C(=O)[O-])=CC([N+](=O)[O-])=C2)=C1	REAL300004427369	0	51	0.0	-72.93	417.67	11.11	-61.82
CC[NH+](CC)CC1=CC=CC(CNC(=O)C2=CC(C(=O)[O-])=CC([N+](=O)[O-])=C2)=C1	REAL300004427370	0	51	0.0	-72.93	417.67	11.11	-61.82
CC[NH+](CC)CC1=CC=CC(CNC(=O)C2=CC=C(C(=O)[O-])O2)=C1	REAL300004427371	0	46	0.0	-63.25	375.95	8.84	-54.41
CC[NH+](CC)CC1=CC=CC(CNC(=O)CCC2=CC=CC=C2C(=O)[O-])=C1	REAL300004427372	0	55	0.0	-69.70	426.45	11.66	-58.04
CC[NH+](CC)CC1=CC=CC(CNC(=O)C2=CC(C)=C(OCC(=O)[O-])C(C)=C2)=C1	REAL300004427373	0	59	0.0	-75.05	458.32	11.94	-63.11
CC[NH+](CC)CC1=CC=CC(CNC(=O)CC2=CC=CC(C(=O)[O-])=C2)=C1	REAL300004427374	0	52	0.0	-80.98	414.18	11.13	-69.85
CC[NH+](CC)CC1=CC=CC(CNC(=O)C2(C(=O)[O-])CC2)=C1	REAL300004427375	0	46	0.0	-55.99	360.66	9.09	-46.90
CC[NH+](CC)CC1=CC=CC(CNC(=O)C2(C(=O)[O-])CC2)=C1	REAL300004427376	0	46	0.0	-55.99	360.66	9.09	-46.90
CC[NH+](CC)CC1=CC=CC(CNC(=O)C2CCCC(C(=O)[O-])C2)=C1	REAL300004427377	0	55	0.0	-82.58	402.28	10.17	-72.41
CC[NH+](CC)CC1=CC=CC(CNC(=O)C2=CC=C(C(=O)[O-])N=C2)=C1	REAL300004427378	0	48	0.0	-72.88	379.09	8.34	-64.54
CC[NH+](CC)CC1=CC=CC(CNC(=O)C2=CC=C(C(=O)[O-])C=N2)=C1	REAL300004427379	0	48	0.0	-64.80	380.62	8.38	-56.42
CC[NH+](CC)CC1=CC=CC(CNC(=O)CC(C)(C)CC(=O)[O-])=C1	REAL300004427380	0	54	0.0	-73.44	398.66	9.88	-63.56
CC[NH+](CC)CC1=CC=CC(CNC(=O)C2=CC=C(C(=O)[O-])C=C2F)=C1	REAL300004427381	0	49	0.0	-73.12	387.77	10.19	-62.93
CC[NH+](CC)CC1=CC=CC(CNC(=O)C2=CN=C(C(=O)[O-])C=N2)=C1	REAL300004427382	0	47	0.0	-67.04	382.49	6.86	-60.18
CC[NH+](CC)CC1=CC=CC(CNC(=O)[C@H]2CC[C@H](C(=O)[O-])CC2)=C1	REAL300004427383	0	55	0.0	-72.44	414.32	10.67	-61.77
CC[NH+](CC)CC1=CC=CC(CNC(=O)C2CCC(C(=O)[O-])CC2)=C1	REAL300004427384	0	55	0.0	-73.28	415.62	10.69	-62.59
CC[NH+](CC)CC1=CC=CC(CNC(=O)CC2=CC=C(C(=O)[O-])C=C2)=C1	REAL300004427385	0	52	0.0	-84.89	414.18	11.15	-73.74
CC[NH+](CC)CC1=CC=CC(CNC(=O)CN2C=C(C(=O)[O-])N=N2)=C1	REAL300004427386	0	48	0.0	-86.73	391.33	7.11	-79.62
CC[NH+](CC)CC1=CC=CC(CNC(=O)C2=CC=C(C(=O)[O-])C(C)=N2)=C1	REAL300004427387	0	51	0.0	-64.70	396.96	8.89	-55.81
CC[NH+](CC)CC1=CC=CC(CNC(=O)C2=CC=C(C(=O)[O-])C=C2)=C1	REAL300004427388	0	49	0.0	-73.02	383.21	10.12	-62.90
CC[NH+](CC)CC1=CC=CC(CNC(=O)[C@H]2CC[C@@H](C(=O)[O-])C2)=C1	REAL300004427389	0	52	0.0	-80.56	391.67	9.68	-70.88
CC[NH+](CC)CC1=CC=CC(CNC(=O)C2=CC=CC(CC(=O)[O-])=C2)=C1	REAL300004427390	0	52	0.0	-76.64	411.70	11.22	-65.42
CC[NH+](CC)CC1=CC=CC(CNC(=O)C2=C(CC(=O)[O-])OC=C2)=C1	REAL300004427391	0	49	0.0	-76.29	385.69	9.02	-67.27
CC[NH+](CC)CC1=CC=CC(CNC(=O)C2=C(CC(=O)[O-])OC=C2C)=C1	REAL300004427392	0	52	0.0	-80.41	418.80	9.99	-70.42
CC[NH+](CC)CC1=CC=CC(CNC(=O)C2=CC(C(=O)[O-])=CC=N2)=C1	REAL300004427393	0	48	0.0	-72.93	380.82	8.40	-64.53
CC[NH+](CC)CC1=CC=CC(CNC(=O)C23CC(C(=O)[O-])(C2)C3)=C1	REAL300004427394	0	50	0.0	-71.47	392.73	10.03	-61.44
CC[NH+](CC)CC1=CC=CC(CNC(=O)C2(C(=O)[O-])CCC2)=C1	REAL300004427395	0	49	0.0	-56.66	376.31	9.44	-47.22
CC[NH+](CC)CC1=CC=CC(CNC(=O)C(C)(C)C(=O)[O-])=C1	REAL300004427396	0	48	0.0	-78.34	363.10	9.32	-69.02
CC[NH+](CC)CC1=CC=CC(CNC(=O)CC2CCC(C(=O)[O-])CC2)=C1	REAL300004427397	0	58	0.0	-80.21	434.30	11.39	-68.82
CC[NH+](CC)CC1=CC=CC(CNC(=O)C23CCC(C(=O)[O-])(CC2)C3)=C1	REAL300004427398	0	56	0.0	-80.98	417.19	10.51	-70.47
CC[NH+](CC)CC1=CC=CC(CNC(=O)C23CCC(C(=O)[O-])(CC2)CC3)=C1	REAL300004427399	0	59	0.0	-75.02	426.70	11.02	-64.00
CC[NH+](CC)CC1=CC=CC(CNC(=O)CC(C)(C)CC(=O)[O-])=C1	REAL300004427400	0	54	0.0	-73.44	398.66	9.88	-63.56
CC[NH+](CC)CC1=CC=CC(CNC(=O)CCCC(=O)[O-])=C1	REAL300004427401	0	48	0.0	-76.70	370.03	8.72	-67.98
CC[NH+](CC)CC1=CC=CC(CNC(=O)CC(C)CC(=O)[O-])=C1	REAL300004427402	0	51	0.0	-75.38	388.91	9.51	-65.87
CC[NH+](CC)CC1=CC=CC(CNC(=O)C2=CC=NC3=C(C(=O)[O-])C=NN32)=C1	REAL300004427403	0	51	0.0	-75.50	405.11	9.42	-66.08
CC[NH+](CC)CC1=CC=CC(CNC(=O)C2=C(CC(=O)[O-])C3=CC=CC=C3N2)=C1	REAL300004427404	0	56	0.0	-85.06	435.36	10.82	-74.24
CC[NH+](CC)CC1=CC=CC(CNC(=O)C2=NOC(C(=O)[O-])=C2)=C1	REAL300004427405	0	45	0.0	-63.39	370.38	8.02	-55.37
CC[NH+](CC)CC1=CC=CC(CNC(=O)C2(C(=O)[O-])CCCC2)=C1	REAL300004427406	0	52	0.0	-55.40	387.38	9.79	-45.61
CC[NH+](CC)CC1=CC=CC(CNC(=O)C2=C(C)OC(C(=O)[O-])=C2)=C1	REAL300004427407	0	49	0.0	-67.13	386.38	9.28	-57.85
CC[NH+](CC)CC1=CC=CC(CNC(=O)C2=CC(C)=C(C(=O)[O-])O2)=C1	REAL300004427408	0	49	0.0	-63.63	393.86	9.43	-54.20
CC[NH+](CC)CC1=CC=CC(CNC(=O)CN2C=C(C(=O)[O-])C=N2)=C1	REAL300004427409	0	49	0.0	-82.77	396.26	8.60	-74.17
CC[NH+](CC)CC1=CC=CC(CNC(=O)C2=CC=C(C=CC(=O)[O-])O2)=C1	REAL300004427410	0	50	0.0	-66.01	402.78	9.70	-56.31
CC[NH+](CC)CC1=CC=CC(CNC(=O)C2(C(=O)[O-])CC3(CCC3)C2)=C1	REAL300004427411	0	56	0.0	-64.95	418.92	10.82	-54.13
CC[NH+](CC)CC1=CC=CC(CNC(=O)C2=CC=C(OCC(=O)[O-])C=C2)=C1	REAL300004427412	0	53	0.0	-73.05	414.23	10.41	-62.64
CC[NH+](CC)CC1=CC=CC(CNC(=O)CCSCC(=O)[O-])=C1	REAL300004427413	0	49	0.0	-71.70	399.34	9.65	-62.05
CC[NH+](CC)CC1=CC=CC(CNC(=O)C2=CC=C(C(=O)[O-])C=N2)=C1	REAL300004427414	0	48	0.0	-64.80	380.62	8.38	-56.42
CC[NH+](CC)CC1=CC=CC(CNC(=O)COCC(=O)[O-])=C1	REAL300004427415	0	46	0.0	-79.24	368.44	8.31	-70.93
CC[NH+](CC)CC1=CC=CC(CNC(=O)C2=CC(C(=O)[O-])=NN2C)=C1	REAL300004427416	0	49	0.0	-71.52	391.20	8.12	-63.40
CC[NH+](CC)CC1=CC=CC(CNC(=O)[C@H]2C[C@@H](C)[C@H](C(=O)[O-])O2)=C1	REAL300004427417	0	53	0.0	-78.40	405.49	9.63	-68.77
CC[NH+](CC)CC1=CC=CC(CNC(=O)C(C)(C)CCC(=O)[O-])=C1	REAL300004427418	0	54	0.0	-78.47	401.19	9.66	-68.81
CC[NH+](CC)CC1=CC=CC(CNC(=O)C2=CC=C(CC(=O)[O-])C=C2)=C1	REAL300004427419	0	52	0.0	-69.73	405.40	10.89	-58.84
CC[NH+](CC)CC1=CC=CC(CNC(=O)C2=CC=C(C=CC(=O)[O-])C=C2)=C1	REAL300004427420	0	53	0.0	-74.56	415.29	11.40	-63.16
CC[NH+](CC)CC1=CC=CC(CNC(=O)C=CC2=CC(C(=O)[O-])=CO2)=C1	REAL300004427421	0	50	0.0	-74.29	402.29	9.55	-64.74
CC[NH+](CC)CC1=CC=CC(CNC(=O)C2=CC=CC=C2CCC(=O)[O-])=C1	REAL300004427422	0	55	0.0	-82.99	424.20	11.94	-71.05
CC[NH+](CC)CC1=CC=CC(CNC(=O)COCC2=C(C(=O)[O-])N=CO2)=C1	REAL300004427423	0	52	0.0	-82.67	422.27	6.20	-76.47
CC[NH+](CC)CC1=CC=CC(CNC(=O)C=CC2=CC=C(C(=O)[O-])O2)=C1	REAL300004427424	0	50	0.0	-70.57	410.11	10.26	-60.31
CC[NH+](CC)CC1=CC=CC(CNC(=O)[C@H]2CC[C@@H](C(=O)[O-])C2)=C1	REAL300004427425	0	52	0.0	-80.56	391.67	9.68	-70.88
CC[NH+](CC)CC1=CC=CC(CNC(=O)C2=CC=C(C)C(C(=O)[O-])=C2)=C1	REAL300004427426	0	52	0.0	-82.98	405.47	11.00	-71.98
CC[NH+](CC)CC1=CC=CC(CNC(=O)C2=CN=CC(C(=O)[O-])=C2)=C1	REAL300004427427	0	48	0.0	-75.18	384.67	8.67	-66.51
CC[NH+](CC)CC1=CC=CC(CNC(=O)C2=CC(C(=O)[O-])=CN=C2C)=C1	REAL300004427428	0	51	0.0	-61.10	394.75	8.99	-52.11
CC[NH+](CC)CC1=CC=CC(CNC(=O)CN2C=CC(C(=O)[O-])=N2)=C1	REAL300004427429	0	49	0.0	-95.60	389.29	8.28	-87.32
CC[NH+](CC)CC1=CC=CC(CNC(=O)CCCN2C=CC(C(=O)[O-])=N2)=C1	REAL300004427430	0	55	0.0	-94.81	432.91	9.66	-85.15
CC[NH+](CC)CC1=CC=CC(CNC(=O)[C@H]2CC[C@H]2C(=O)[O-])=C1	REAL300004427431	0	49	0.0	-72.65	377.34	9.29	-63.36
CC[NH+](CC)CC1=CC=CC(CNC(=O)[C@H]2CC[C@@H](CCC(=O)[O-])O2)=C1	REAL300004427432	0	56	0.0	-82.55	433.37	10.41	-72.14
CC[NH+](CC)CC1=CC=CC(CNC(=O)CC[C@@H]2C[C@H](C(=O)[O-])CO2)=C1	REAL300004427433	0	56	0.0	-74.67	432.31	9.27	-65.40
CC[NH+](CC)CC1=CC=CC(CNC(=O)[C@H]2CC[C@H]2C(=O)[O-])=C1	REAL300004427434	0	49	0.0	-72.65	377.34	9.29	-63.36
CC[NH+](CC)CC1=CC=CC(CNC(=O)[C@H]2C[C@H]2C(=O)[O-])=C1	REAL300004427435	0	46	0.0	-74.74	358.98	8.59	-66.15
CC[NH+](CC)CC1=CC=CC(CNC(=O)C2=C(C)C=C(C(=O)[O-])O2)=C1	REAL300004427436	0	49	0.0	-63.59	393.75	9.53	-54.06
CC[NH+](CC)CC1=CC=CC(CNC(=O)[C@@H]2C3C=CC(CC3)[C@@H]2C(=O)[O-])=C1	REAL300004427437	0	57	0.0	-64.08	420.89	11.61	-52.47
CCC(C(=O)[O-])C(=O)NCC1=CC=CC(C[NH+](CC)CC)=C1	REAL300004427438	0	48	0.0	-65.80	374.30	8.90	-56.90
CC[NH+](CC)CC1=CC=CC(CNC(=O)C(C(=O)[O-])C(C)C)=C1	REAL300004427439	0	51	0.0	-58.60	384.08	9.12	-49.48
CC[NH+](CC)CC1=CC=CC(CNC(=O)[C@H]2CCCC[C@H]2C(=O)[O-])=C1	REAL300004427440	0	55	0.0	-76.95	396.61	10.89	-66.06
CC[NH+](CC)CC1=CC=CC(CNC(=O)CN2CCCC(C(=O)[O-])C2)=C1	REAL300004427441	1	57	0.0	-71.45	428.70	8.50	-62.95
CC[NH+](CC)CC1=CC=CC(CNC(=O)[C@@H]2C[C@H]2C(=O)[O-])=C1	REAL300004427442	0	46	0.0	-70.45	359.68	8.65	-61.80
CC[NH+](CC)CC1=CC=CC(CNC(=O)C2(C(=O)[O-])CC2C2=CC=CC=C2)=C1	REAL300004427443	0	56	0.0	-62.13	423.17	12.14	-49.99
CC[NH+](CC)CC1=CC=CC(CNC(=O)C2=C(CC(=O)[O-])C3=CC=CC=C3N2)=C1	REAL300004427444	0	56	0.0	-85.06	435.36	10.82	-74.24
CC[NH+](CC)CC1=CC=CC(CNC(=O)CN2C=C(C(=O)[O-])C3=CC=CC=C32)=C1	REAL300004427445	0	56	0.0	-94.94	447.53	12.58	-82.36
CC[NH+](CC)CC1=CC=CC(CNC(=O)C2CC3(CC3C(=O)[O-])C2)=C1	REAL300004427446	0	53	0.0	-82.96	407.45	11.62	-71.34
CC[NH+](CC)CC1=CC=CC(CNC(=O)[C@H]2C[C@@H](C(=O)[O-])C2)=C1	REAL300004427447	0	49	0.0	-79.12	381.29	9.44	-69.68
CC[NH+](CC)CC1=CC=CC(CNC(=O)[C@H]2C[C@]2(C(=O)[O-])C(C)C)=C1	REAL300004427448	0	55	0.0	-79.36	416.62	10.67	-68.69
CC[NH+](CC)CC1=CC=CC(CNC(=O)C2=CC(C(=O)[O-])=CC=C2C)=C1	REAL300004427449	0	52	0.0	-63.69	405.32	11.14	-52.55
CC[NH+](CC)CC1=CC=CC(CNC(=O)C2CC(C)(C(=O)[O-])C2)=C1	REAL300004427450	0	52	0.0	-68.30	398.67	9.86	-58.44
CC[NH+](CC)CC1=CC=CC(CNC(=O)C2=C(C(=O)[O-])SC=C2)=C1	REAL300004427451	0	46	0.0	-78.36	370.88	9.92	-68.44
CC[NH+](CC)CC1=CC=CC(CNC(=O)C2=CC(C(=O)[O-])=NN2)=C1	REAL300004427452	0	46	0.0	-77.40	373.38	6.87	-70.53
CC[NH+](CC)CC1=CC=CC(CNC(=O)C2=CN=CC(C(=O)[O-])=C2C)=C1	REAL300004427453	0	51	0.0	-73.19	394.89	9.22	-63.97
CCCC(C(=O)[O-])C(=O)NCC1=CC=CC(C[NH+](CC)CC)=C1	REAL300004427454	0	51	0.0	-66.18	395.79	9.68	-56.50
CC[NH+](CC)CC1=CC=CC(CNC(=O)C2=CC=C(C(=O)[O-])C=C2C)=C1	REAL300004427455	0	52	0.0	-73.06	398.08	10.76	-62.30
CC[NH+](CC)CC1=CC=CC(CNC(=O)C2=CC=C(C(=O)[O-])C=C2Cl)=C1	REAL300004427456	0	49	0.0	-71.72	395.73	10.62	-61.10
CC[NH+](CC)CC1=CC=CC(CNC(=O)C2CC3(CC(C(=O)[O-])C3)C2)=C1	REAL300004427457	0	56	0.0	-75.52	424.18	10.97	-64.55
CC[NH+](CC)CC1=CC=CC(CNC(=O)C2=CC(OC)=CC(C(=O)[O-])=N2)=C1	REAL300004427458	0	52	0.0	-61.69	417.36	8.04	-53.65
CC[NH+](CC)CC1=CC=CC(CNC(=O)C2=CC=C(C(=O)[O-])N2C)=C1	REAL300004427459	0	50	0.0	-73.60	392.19	9.66	-63.94
CC[NH+](CC)CC1=CC=CC(CNC(=O)C2(C(=O)[O-])CC=CC2)=C1	REAL300004427460	0	50	0.0	-59.69	379.73	9.65	-50.04
CC[NH+](CC)CC1=CC=CC(CNC(=O)C2=CC=C(CCC(=O)[O-])C=C2)=C1	REAL300004427461	0	55	0.0	-72.36	433.09	12.03	-60.33
CC[NH+](CC)CC1=CC=CC(CNC(=O)C2=C(C(=O)[O-])C(C)=NN2)=C1	REAL300004427462	0	49	0.0	-78.19	385.04	8.26	-69.93
CC[NH+](CC)CC1=CC=CC(CNC(=O)CC2(CC(=O)[O-])CC2)=C1	REAL300004427463	0	52	0.0	-72.96	394.84	9.87	-63.09
CC[NH+](CC)CC1=CC=CC(CNC(=O)C2CC3(C2)C(C(=O)[O-])C3(F)F)=C1	REAL300004427464	0	53	0.0	-74.09	417.30	10.62	-63.47
CC[NH+](CC)CC1=CC=CC(CNC(=O)C2=CSC(C(=O)[O-])=N2)=C1	REAL300004427465	0	45	0.0	-60.94	372.88	7.26	-53.68
CC[NH+](CC)CC1=CC=CC(CNC(=O)C(OC)C(=O)[O-])=C1	REAL300004427466	0	46	0.0	-59.88	358.59	7.85	-52.03
CC[NH+](CC)CC1=CC=CC(CNC(=O)[C@@]2(C)C[C@H]2C(=O)[O-])=C1	REAL300004427467	0	49	0.0	-76.52	379.28	9.08	-67.44
CC[NH+](CC)CC1=CC=CC(CNC(=O)C2=C(C)SC(C(=O)[O-])=C2)=C1	REAL300004427468	0	49	0.0	-64.48	393.65	9.97	-54.51
CC[NH+](CC)CC1=CC=CC(CNC(=O)C2=C(F)C=CC(C(=O)[O-])=C2C)=C1	REAL300004427469	0	52	0.0	-68.06	412.26	10.71	-57.35
CC[NH+](CC)CC1=CC=CC(CNC(=O)C2=CC3=C(C(=O)[O-])C=CC=C3S2)=C1	REAL300004427470	0	52	0.0	-83.65	424.67	11.72	-71.93
CC[NH+](CC)CC1=CC=CC(CNC(=O)CCC2=CC=CN=C2C(=O)[O-])=C1	REAL300004427471	0	54	0.0	-81.67	416.98	9.58	-72.09
CC[NH+](CC)CC1=CC=CC(CNC(=O)C23CC(C(=O)[O-])(C2)CO3)=C1	REAL300004427472	0	51	0.0	-68.34	393.53	7.67	-60.67
CC[NH+](CC)CC1=CC=CC(CNC(=O)/C=C/C2=CC=C(C(=O)[O-])C=C2)=C1	REAL300004427473	0	53	0.0	-77.28	417.74	11.30	-65.98
CC[NH+](CC)CC1=CC=CC(CNC(=O)C2(C(=O)[O-])CC2C)=C1	REAL300004427474	0	49	0.0	-55.58	369.70	9.39	-46.19
CC[NH+](CC)CC1=CC=CC(CNC(=O)C2(C(=O)[O-])CC3(CCC3)C2)=C1	REAL300004427475	0	56	0.0	-64.95	418.92	10.82	-54.13
CC[NH+](CC)CC1=CC=CC(CNC(=O)C2=C(C(=O)[O-])C=NN2C)=C1	REAL300004427476	0	49	0.0	-79.62	388.26	7.51	-72.11
CC[NH+](CC)CC1=CC=CC(CNC(=O)C2=CC3=C(N2)C(C(=O)[O-])=CS3)=C1	REAL300004427477	0	50	0.0	-65.48	414.68	9.46	-56.02
CC[NH+](CC)CC1=CC=CC(CNC(=O)C2=CC3=C(C=C(C(=O)[O-])S3)N2)=C1	REAL300004427478	0	50	0.0	-73.86	408.58	9.26	-64.60
CC[NH+](CC)CC1=CC=CC(CNC(=O)C2=CC3=C(N2)C(C(=O)[O-])=CO3)=C1	REAL300004427479	0	50	0.0	-66.44	399.75	8.26	-58.18
CC[NH+](CC)CC1=CC=CC(CNC(=O)C2=CC=CC(C(=O)[O-])=C2C)=C1	REAL300004427480	0	52	0.0	-80.29	391.75	10.61	-69.68
CC[NH+](CC)CC1=CC=CC(CNC(=O)C=CC2=CC=C(C(=O)[O-])N=C2)=C1	REAL300004427481	0	52	0.0	-78.68	413.52	9.53	-69.15
C=C1CCC1(C(=O)[O-])C(=O)NCC1=CC=CC(C[NH+](CC)CC)=C1	REAL300004427482	0	50	0.0	-57.56	388.50	10.01	-47.55
CC[NH+](CC)CC1=CC=CC(CNC(=O)C2=CC(C(=O)[O-])=CS2)=C1	REAL300004427483	0	46	0.0	-78.61	382.72	9.46	-69.15
CC[NH+](CC)CC1=CC=CC(CNC(=O)[C@@H]2[C@H]3CC[C@H](O3)[C@@H]2C(=O)[O-])=C1	REAL300004427484	0	54	0.0	-83.08	408.57	9.17	-73.91
CC[NH+](CC)CC1=CC=CC(CNC(=O)C2=CC=CC3=C(C(=O)[O-])C=CC=C23)=C1	REAL300004427485	0	55	0.0	-79.40	424.81	12.52	-66.88
CC[NH+](CC)CC1=CC=CC(CNC(=O)[C@@]2(C(C)C)C[C@H]2C(=O)[O-])=C1	REAL300004427486	0	55	0.0	-81.82	412.10	11.11	-70.71
CC[NH+](CC)CC1=CC=CC(CNC(=O)CC2=CC=C(C(=O)[O-])C=C2C)=C1	REAL300004427487	0	55	0.0	-86.26	430.89	11.60	-74.66
CC[NH+](CC)CC1=CC=CC(CNC(=O)CC2=CC(C(=O)[O-])=CS2)=C1	REAL300004427488	0	49	0.0	-80.42	399.44	9.93	-70.49
CC[NH+](CC)CC1=CC=CC(CNC(=O)CC2=CC=C(C(=O)[O-])C(F)=C2)=C1	REAL300004427489	0	52	0.0	-87.22	418.72	11.16	-76.06
CC[NH+](CC)CC1=CC=CC(CNC(=O)[C@H]2[C@@H](C(=O)[O-])C2(C)C)=C1	REAL300004427490	0	52	0.0	-69.47	390.03	9.67	-59.80
CC[NH+](CC)CC1=CC=CC(CNC(=O)C23CCC(C(=O)[O-])(CC2)CC3)=C1	REAL300004427491	0	59	0.0	-75.02	426.70	11.02	-64.00
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COC1=CC=CC(OC2=CC=C(CNC(=O)C[N@H+]3CCCC(C(=O)[O-])C3)C=N2)=C1	REAL300004427692	1	54	0.0	-54.98	432.89	7.06	-47.92
CC1=CC=C(C)C(OC2=CC=C(CNC(=O)C[N@@H+]3CCCC(C(=O)[O-])C3)C=N2)=C1	REAL300004427789	0	56	0.0	-51.33	438.71	9.02	-42.31
CC1=CC=C(C)C(OC2=CC=C(CNC(=O)C[N@H+]3CCCC(C(=O)[O-])C3)C=N2)=C1	REAL300004427789	1	56	0.0	-53.03	444.91	9.04	-43.99
CC1=NC=CN1C1=NC=CC=C1NC(=O)C[N@@H+]1CCCC(C(=O)[O-])C1	REAL300004427889	1	46	0.0	-51.61	358.30	8.92	-42.69
CC1=NC=CN1C1=NC=CC=C1NC(=O)C[N@H+]1CCCC(C(=O)[O-])C1	REAL300004427889	1	46	0.0	-50.27	353.07	9.17	-41.10
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CN(C(=O)C[N@@H+]1CCCC(C(=O)[O-])C1)C1CCC(C(C)(C)C)CC1	REAL300004428105	0	58	0.0	-46.08	389.21	10.84	-35.24
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CN(C)C1=CC=C(CN(CC2=CC=CO2)C(=O)C[N@@H+]2CCCC(C(=O)[O-])C2)C=C1	REAL300004428196	0	58	0.0	-44.61	438.55	11.56	-33.05
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CC(SC1=CC=CC=C1C(=O)NC1CC[NH+](CC2=CC=NC=C2)CC1)C(=O)[O-]	REAL300004428226	0	53	0.0	-88.92	420.38	10.32	-78.60
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O=C([O-])C1=CC=C(C(=O)NC2CC[NH+](CC3=CC=NC=C3)CC2)O1	REAL300004428232	0	43	0.0	-74.20	354.07	6.95	-67.25
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CC1=CC(C(=O)NC2CC[NH+](CC3=CC=NC=C3)CC2)=CC(C)=C1OCC(=O)[O-]	REAL300004428234	0	56	0.0	-86.95	442.73	10.40	-76.55
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CC(C)(CC(=O)[O-])CC(=O)NC1CC[NH+](CC2=CC=NC=C2)CC1	REAL300004428241	0	51	0.0	-81.91	376.84	7.97	-73.94
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CC1=COC(CC(=O)[O-])=C1C(=O)NC1CC[NH+](CC2=CC=NC=C2)CC1	REAL300004428253	0	49	0.0	-83.44	396.92	8.08	-75.36
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CC(C)(C(=O)[O-])C(=O)NC1CC[NH+](CC2=CC=NC=C2)CC1	REAL300004428257	0	45	0.0	-85.56	347.44	7.78	-77.78
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CC(CC(=O)[O-])CC(=O)NC1CC[NH+](CC2=CC=NC=C2)CC1	REAL300004428263	0	48	0.0	-83.76	367.09	7.59	-76.17
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CC[NH+](CC)CCOC1=CC=C(CNC(=O)CC2=CC=C(C(=O)[O-])C=C2)C=C1	REAL300004428508	0	56	0.0	-85.10	439.25	10.63	-74.47
CC[NH+](CC)CCOC1=CC=C(CNC(=O)CN2C=C(C(=O)[O-])N=N2)C=C1	REAL300004428509	0	52	0.0	-87.57	420.22	6.88	-80.69
CC[NH+](CC)CCOC1=CC=C(CNC(=O)C2=CC=C(C(=O)[O-])C(C)=N2)C=C1	REAL300004428510	0	55	0.0	-65.68	428.25	8.70	-56.98
CC[NH+](CC)CCOC1=CC=C(CNC(=O)C2=CC=C(C(=O)[O-])C=C2)C=C1	REAL300004428511	0	53	0.0	-73.20	414.58	9.95	-63.25
CC[NH+](CC)CCOC1=CC=C(CNC(=O)[C@H]2CC[C@@H](C(=O)[O-])C2)C=C1	REAL300004428512	0	56	0.0	-81.18	426.97	9.74	-71.44
CC[NH+](CC)CCOC1=CC=C(CNC(=O)C2=CC=CC(CC(=O)[O-])=C2)C=C1	REAL300004428513	0	56	0.0	-79.59	440.59	10.98	-68.61
CC[NH+](CC)CCOC1=CC=C(CNC(=O)C2=C(CC(=O)[O-])OC=C2)C=C1	REAL300004428514	0	53	0.0	-81.19	417.01	8.85	-72.34
CC[NH+](CC)CCOC1=CC=C(CNC(=O)C2=C(CC(=O)[O-])OC=C2C)C=C1	REAL300004428515	0	56	0.0	-79.43	443.87	9.48	-69.95
CC[NH+](CC)CCOC1=CC=C(CNC(=O)C2=CC(C(=O)[O-])=CC=N2)C=C1	REAL300004428516	0	52	0.0	-74.35	412.18	8.23	-66.12
CC[NH+](CC)CCOC1=CC=C(CNC(=O)C23CC(C(=O)[O-])(C2)C3)C=C1	REAL300004428517	0	54	0.0	-72.68	421.83	9.80	-62.88
CC[NH+](CC)CCOC1=CC=C(CNC(=O)C2(C(=O)[O-])CCC2)C=C1	REAL300004428518	0	53	0.0	-63.64	401.38	8.93	-54.71
CC[NH+](CC)CCOC1=CC=C(CNC(=O)C(C)(C)C(=O)[O-])C=C1	REAL300004428519	0	52	0.0	-80.97	398.16	9.47	-71.50
CC[NH+](CC)CCOC1=CC=C(CNC(=O)CC2CCC(C(=O)[O-])CC2)C=C1	REAL300004428520	0	62	0.0	-81.11	463.22	11.15	-69.96
CC[NH+](CC)CCOC1=CC=C(CNC(=O)C23CCC(C(=O)[O-])(CC2)C3)C=C1	REAL300004428521	0	60	0.0	-81.68	452.58	10.62	-71.06
CC[NH+](CC)CCOC1=CC=C(CNC(=O)CC(C)(C)CC(=O)[O-])C=C1	REAL300004428522	0	58	0.0	-75.04	427.56	9.65	-65.39
CC[NH+](CC)CCOC1=CC=C(CNC(=O)CCCC(=O)[O-])C=C1	REAL300004428523	0	52	0.0	-78.39	401.39	8.55	-69.84
CC[NH+](CC)CCOC1=CC=C(CNC(=O)CC(C)CC(=O)[O-])C=C1	REAL300004428524	0	55	0.0	-76.97	413.99	9.00	-67.97
CC[NH+](CC)CCOC1=CC=C(CNC(=O)C2=NOC(C(=O)[O-])=C2)C=C1	REAL300004428525	0	49	0.0	-64.75	399.27	7.78	-56.97
CC[NH+](CC)CCOC1=CC=C(CNC(=O)C2(C(=O)[O-])CCCC2)C=C1	REAL300004428526	0	56	0.0	-67.36	422.56	9.89	-57.47
CC[NH+](CC)CCOC1=CC=C(CNC(=O)C2=C(C)OC(C(=O)[O-])=C2)C=C1	REAL300004428527	0	53	0.0	-68.30	417.72	9.10	-59.20
CC[NH+](CC)CCOC1=CC=C(CNC(=O)C2=CC(C)=C(C(=O)[O-])O2)C=C1	REAL300004428528	0	53	0.0	-65.14	418.93	8.92	-56.22
CC[NH+](CC)CCOC1=CC=C(CNC(=O)CN2C=C(C(=O)[O-])C=N2)C=C1	REAL300004428529	0	53	0.0	-83.54	421.33	8.09	-75.45
CC[NH+](CC)CCOC1=CC=C(CNC(=O)C2=CC=C(C=CC(=O)[O-])O2)C=C1	REAL300004428530	0	54	0.0	-67.47	437.95	9.80	-57.67
CC[NH+](CC)CCOC1=CC=C(CNC(=O)C2(C(=O)[O-])CC3(CCC3)C2)C=C1	REAL300004428531	0	60	0.0	-63.85	449.53	10.92	-52.93
CC[NH+](CC)CCOC1=CC=C(CNC(=O)CCSCC(=O)[O-])C=C1	REAL300004428532	0	53	0.0	-72.20	424.42	9.14	-63.06
CC[NH+](CC)CCOC1=CC=C(CNC(=O)C2=CC=C(C(=O)[O-])C=N2)C=C1	REAL300004428533	0	52	0.0	-66.22	415.80	8.48	-57.74
CC[NH+](CC)CCOC1=CC=C(CNC(=O)COCC(=O)[O-])C=C1	REAL300004428534	0	50	0.0	-81.28	397.34	8.07	-73.21
CC[NH+](CC)CCOC1=CC=C(CNC(=O)C2=CC(C(=O)[O-])=NN2C)C=C1	REAL300004428535	0	53	0.0	-73.08	420.32	7.86	-65.22
CC[NH+](CC)CCOC1=CC=C(CNC(=O)[C@H]2C[C@@H](C)[C@H](C(=O)[O-])O2)C=C1	REAL300004428536	0	57	0.0	-81.35	436.91	9.46	-71.89
CC[NH+](CC)CCOC1=CC=C(CNC(=O)C(C)(C)CCC(=O)[O-])C=C1	REAL300004428537	0	58	0.0	-80.49	436.37	9.77	-70.72
CC[NH+](CC)CCOC1=CC=C(CNC(=O)C2=CC=C(CC(=O)[O-])C=C2)C=C1	REAL300004428538	0	56	0.0	-72.05	436.76	10.72	-61.33
CC[NH+](CC)CCOC1=CC=C(CNC(=O)C2=CC=C(C=CC(=O)[O-])C=C2)C=C1	REAL300004428539	0	57	0.0	-74.90	450.48	11.52	-63.38
CC[NH+](CC)CCOC1=CC=C(CNC(=O)C=CC2=CC(C(=O)[O-])=CO2)C=C1	REAL300004428540	0	54	0.0	-75.25	437.47	9.65	-65.60
CC[NH+](CC)CCOC1=CC=C(CNC(=O)C2=CC=CC=C2CCC(=O)[O-])C=C1	REAL300004428541	0	59	0.0	-84.41	449.56	11.47	-72.94
CC[NH+](CC)CCOC1=CC=C(CNC(=O)C=CC2=CC=C(C(=O)[O-])O2)C=C1	REAL300004428542	0	54	0.0	-71.23	435.19	9.75	-61.48
CC[NH+](CC)CCOC1=CC=C(CNC(=O)[C@H]2CC[C@@H](C(=O)[O-])C2)C=C1	REAL300004428543	0	56	0.0	-81.18	426.97	9.74	-71.44
CC[NH+](CC)CCOC1=CC=C(CNC(=O)C2=CC=C(C)C(C(=O)[O-])=C2)C=C1	REAL300004428544	0	56	0.0	-84.20	434.62	10.75	-73.45
CC[NH+](CC)CCOC1=CC=C(CNC(=O)C2=CN=CC(C(=O)[O-])=C2)C=C1	REAL300004428545	0	52	0.0	-75.47	409.75	8.16	-67.31
CC[NH+](CC)CCOC1=CC=C(CNC(=O)C2=CC(C(=O)[O-])=CN=C2C)C=C1	REAL300004428546	0	55	0.0	-63.33	429.91	9.08	-54.25
CC[NH+](CC)CCOC1=CC=C(CNC(=O)CN2C=CC(C(=O)[O-])=N2)C=C1	REAL300004428547	0	53	0.0	-95.24	424.48	8.39	-86.85
CC[NH+](CC)CCOC1=CC=C(CNC(=O)[C@H]2CC[C@H]2C(=O)[O-])C=C1	REAL300004428548	0	53	0.0	-74.91	403.12	8.79	-66.12
CC[NH+](CC)CCOC1=CC=C(CNC(=O)[C@H]2CC[C@@H](CCC(=O)[O-])O2)C=C1	REAL300004428549	0	60	0.0	-83.37	458.33	9.86	-73.51
CC[NH+](CC)CCOC1=CC=C(CNC(=O)CC[C@@H]2C[C@H](C(=O)[O-])CO2)C=C1	REAL300004428550	0	60	0.0	-75.72	457.39	8.74	-66.98
CC[NH+](CC)CCOC1=CC=C(CNC(=O)[C@H]2CC[C@H]2C(=O)[O-])C=C1	REAL300004428551	0	53	0.0	-74.91	403.12	8.79	-66.12
CC[NH+](CC)CCOC1=CC=C(CNC(=O)[C@H]2C[C@H]2C(=O)[O-])C=C1	REAL300004428552	0	50	0.0	-81.84	388.68	8.41	-73.43
CC[NH+](CC)CCOC1=CC=C(CNC(=O)C2=C(C)C=C(C(=O)[O-])O2)C=C1	REAL300004428553	0	53	0.0	-65.49	422.64	9.29	-56.20
CCC(C(=O)[O-])C(=O)NCC1=CC=C(OCC[NH+](CC)CC)C=C1	REAL300004428554	0	52	0.0	-61.65	394.20	8.46	-53.19
CC[NH+](CC)CCOC1=CC=C(CNC(=O)C(C(=O)[O-])C(C)C)C=C1	REAL300004428555	0	55	0.0	-64.63	411.20	9.34	-55.29
CC[NH+](CC)CCOC1=CC=C(CNC(=O)[C@H]2CCCC[C@H]2C(=O)[O-])C=C1	REAL300004428556	0	59	0.0	-82.38	431.79	10.99	-71.39
CC[NH+](CC)CCOC1=CC=C(CNC(=O)CN2CCCC(C(=O)[O-])C2)C=C1	REAL300004428557	1	61	0.0	-72.90	453.77	7.99	-64.91
CC[NH+](CC)CCOC1=CC=C(CNC(=O)[C@@H]2C[C@H]2C(=O)[O-])C=C1	REAL300004428558	0	50	0.0	-72.79	394.77	8.74	-64.05
CC[NH+](CC)CCOC1=CC=C(CNC(=O)C2CC3(CC3C(=O)[O-])C2)C=C1	REAL300004428559	0	57	0.0	-87.32	436.37	11.37	-75.95
CC[NH+](CC)CCOC1=CC=C(CNC(=O)[C@H]2C[C@@H](C(=O)[O-])C2)C=C1	REAL300004428560	0	53	0.0	-78.34	406.67	8.94	-69.40
CC[NH+](CC)CCOC1=CC=C(CNC(=O)[C@H]2C[C@]2(C(=O)[O-])C(C)C)C=C1	REAL300004428561	0	59	0.0	-82.91	446.73	11.07	-71.84
CC[NH+](CC)CCOC1=CC=C(CNC(=O)C2=CC(C(=O)[O-])=CC=C2C)C=C1	REAL300004428562	0	56	0.0	-66.43	434.27	10.92	-55.51
CC[NH+](CC)CCOC1=CC=C(CNC(=O)C2CC(C)(C(=O)[O-])C2)C=C1	REAL300004428563	0	56	0.0	-68.00	423.75	9.35	-58.65
CC[NH+](CC)CCOC1=CC=C(CNC(=O)C2=C(C(=O)[O-])SC=C2)C=C1	REAL300004428564	0	50	0.0	-86.28	405.50	10.17	-76.11
CC[NH+](CC)CCOC1=CC=C(CNC(=O)C2=CC(C(=O)[O-])=NN2)C=C1	REAL300004428565	0	50	0.0	-77.93	402.27	6.63	-71.30
CC[NH+](CC)CCOC1=CC=C(CNC(=O)C2=CN=CC(C(=O)[O-])=C2C)C=C1	REAL300004428566	0	55	0.0	-73.62	424.03	8.99	-64.63
CCCC(C(=O)[O-])C(=O)NCC1=CC=C(OCC[NH+](CC)CC)C=C1	REAL300004428567	0	55	0.0	-64.27	418.63	9.67	-54.60
CC[NH+](CC)CCOC1=CC=C(CNC(=O)C2=CC=C(C(=O)[O-])C=C2C)C=C1	REAL300004428568	0	56	0.0	-73.12	430.54	10.60	-62.52
CC[NH+](CC)CCOC1=CC=C(CNC(=O)C2CC3(CC(C(=O)[O-])C3)C2)C=C1	REAL300004428569	0	60	0.0	-76.27	455.52	10.80	-65.47
CC[NH+](CC)CCOC1=CC=C(CNC(=O)C2=CC=C(C(=O)[O-])N2C)C=C1	REAL300004428570	0	54	0.0	-74.06	417.05	9.14	-64.92
CC[NH+](CC)CCOC1=CC=C(CNC(=O)C2(C(=O)[O-])CC=CC2)C=C1	REAL300004428571	0	54	0.0	-66.80	414.87	9.75	-57.05
CC[NH+](CC)CCOC1=CC=C(CNC(=O)C2=CC=C(CCC(=O)[O-])C=C2)C=C1	REAL300004428572	0	59	0.0	-73.40	461.98	11.81	-61.59
CC[NH+](CC)CCOC1=CC=C(CNC(=O)C2=C(C(=O)[O-])C(C)=NN2)C=C1	REAL300004428573	0	53	0.0	-80.59	413.95	8.03	-72.56
CC[NH+](CC)CCOC1=CC=C(CNC(=O)CC2(CC(=O)[O-])CC2)C=C1	REAL300004428574	0	56	0.0	-71.43	425.48	9.67	-61.76
CC[NH+](CC)CCOC1=CC=C(CNC(=O)C2=CSC(C(=O)[O-])=N2)C=C1	REAL300004428575	0	49	0.0	-63.78	408.07	7.35	-56.43
CC[NH+](CC)CCOC1=CC=C(CNC(=O)C(OC)C(=O)[O-])C=C1	REAL300004428576	0	50	0.0	-66.52	394.44	7.92	-58.60
CC[NH+](CC)CCOC1=CC=C(CNC(=O)[C@@]2(C)C[C@H]2C(=O)[O-])C=C1	REAL300004428577	0	53	0.0	-72.51	414.28	9.26	-63.25
CC[NH+](CC)CCOC1=CC=C(CNC(=O)C2=C(C)SC(C(=O)[O-])=C2)C=C1	REAL300004428578	0	53	0.0	-66.64	428.83	10.07	-56.57
CC[NH+](CC)CCOC1=CC=C(CNC(=O)CCC2=CC=CN=C2C(=O)[O-])C=C1	REAL300004428579	0	58	0.0	-80.34	452.14	9.69	-70.65
CC[NH+](CC)CCOC1=CC=C(CNC(=O)C23CC(C(=O)[O-])(C2)CO3)C=C1	REAL300004428580	0	55	0.0	-69.50	428.20	7.81	-61.69
CC[NH+](CC)CCOC1=CC=C(CNC(=O)C(C)C(=O)[O-])C=C1	REAL300004428581	0	49	0.0	-79.46	381.05	8.85	-70.61
CC[NH+](CC)CCOC1=CC=C(CNC(=O)/C=C/C2=CC=C(C(=O)[O-])C=C2)C=C1	REAL300004428582	0	57	0.0	-77.31	449.11	11.13	-66.18
CC[NH+](CC)CCOC1=CC=C(CNC(=O)C2(C(=O)[O-])CC2C)C=C1	REAL300004428583	0	53	0.0	-62.35	401.06	9.22	-53.13
CC[NH+](CC)CCOC1=CC=C(CNC(=O)C2(C(=O)[O-])CC3(CCC3)C2)C=C1	REAL300004428584	0	60	0.0	-63.85	449.53	10.92	-52.93
CC[NH+](CC)CCOC1=CC=C(CNC(=O)C2=C(C(=O)[O-])C=NN2C)C=C1	REAL300004428585	0	53	0.0	-76.39	424.34	7.65	-68.74
CC[NH+](CC)CCOC1=CC=C(CNC(=O)C2=CC3=C(N2)C(C(=O)[O-])=CO3)C=C1	REAL300004428586	0	54	0.0	-67.95	434.92	8.36	-59.59
CC[NH+](CC)CCOC1=CC=C(CNC(=O)C2=CC=CC(C(=O)[O-])=C2C)C=C1	REAL300004428587	0	56	0.0	-80.49	424.56	10.51	-69.98
CC[NH+](CC)CCOC1=CC=C(CNC(=O)C=CC2=CC=C(C(=O)[O-])N=C2)C=C1	REAL300004428588	0	56	0.0	-78.81	444.88	9.35	-69.46
C=C1CCC1(C(=O)[O-])C(=O)NCC1=CC=C(OCC[NH+](CC)CC)C=C1	REAL300004428589	0	54	0.0	-64.93	415.97	9.31	-55.62
CC[NH+](CC)CCOC1=CC=C(CNC(=O)C2=CC(C(=O)[O-])=CS2)C=C1	REAL300004428590	0	50	0.0	-79.09	407.80	8.95	-70.14
CC[NH+](CC)CCOC1=CC=C(CNC(=O)[C@@H]2[C@H]3CC[C@H](O3)[C@@H]2C(=O)[O-])C=C1	REAL300004428591	0	58	0.0	-80.38	434.30	8.52	-71.86
CC[NH+](CC)CCOC1=CC=C(CNC(=O)[C@@]2(C(C)C)C[C@H]2C(=O)[O-])C=C1	REAL300004428592	0	59	0.0	-72.48	443.28	9.97	-62.51
CC[NH+](CC)CCOC1=CC=C(CNC(=O)CC2=CC=C(C(=O)[O-])C=C2C)C=C1	REAL300004428593	0	59	0.0	-86.14	455.96	11.09	-75.05
CC[NH+](CC)CCOC1=CC=C(CNC(=O)CC2=CC(C(=O)[O-])=CS2)C=C1	REAL300004428594	0	53	0.0	-83.96	434.62	10.04	-73.92
CC[NH+](CC)CCOC1=CC=C(CNC(=O)[C@H]2[C@@H](C(=O)[O-])C2(C)C)C=C1	REAL300004428595	0	56	0.0	-76.25	421.21	9.48	-66.77
CC[NH+](CC)CCOC1=CC=CC=C1CNC(=O)C1=CC=C(C(=O)[O-])C=C1	REAL300004428596	0	53	0.0	-67.57	413.51	9.99	-57.58
CC[NH+](CC)CCOC1=CC=CC=C1CNC(=O)C1=CC=CC(C(=O)[O-])=C1	REAL300004428597	0	53	0.0	-76.84	417.39	10.26	-66.58
CC[NH+](CC)CCOC1=CC=CC=C1CNC(=O)C1=CC=C(C(=O)[O-])S1	REAL300004428598	0	50	0.0	-63.11	411.71	9.42	-53.69
CC[NH+](CC)CCOC1=CC=CC=C1CNC(=O)C1=CC=CC(C(=O)[O-])=N1	REAL300004428599	0	52	0.0	-59.88	411.63	8.25	-51.63
CC[NH+](CC)CCOC1=CC=CC=C1CNC(=O)CCC1=CC=C(C(=O)[O-])C=C1	REAL300004428600	0	59	0.0	-75.13	459.59	11.47	-63.66
CC[NH+](CC)CCOC1=CC=CC=C1CNC(=O)C1=CC=NC(C(=O)[O-])=C1	REAL300004428601	0	52	0.0	-78.57	413.48	8.51	-70.06
CC[NH+](CC)CCOC1=CC=CC=C1CNC(=O)C=CC1=CC=C(C(=O)[O-])C=C1	REAL300004428602	0	57	0.0	-74.46	451.94	11.43	-63.03
CC[NH+](CC)CCOC1=CC=CC=C1CNC(=O)C1=CC=C(C(=O)[O-])O1	REAL300004428603	0	50	0.0	-60.03	403.84	8.67	-51.36
CC[NH+](CC)CCOC1=CC=CC=C1CNC(=O)CCC1=CC=CC=C1C(=O)[O-]	REAL300004428604	0	59	0.0	-56.87	450.37	11.21	-45.66
CC[NH+](CC)CCOC1=CC=CC=C1CNC(=O)CC1=CC=CC(C(=O)[O-])=C1	REAL300004428605	0	56	0.0	-72.38	442.08	10.94	-61.44
CC[NH+](CC)CCOC1=CC=CC=C1CNC(=O)C1(C(=O)[O-])CC1	REAL300004428606	0	50	0.0	-58.33	386.12	8.54	-49.79
CC[NH+](CC)CCOC1=CC=CC=C1CNC(=O)C1(C(=O)[O-])CC1	REAL300004428607	0	50	0.0	-58.33	386.12	8.54	-49.79
CC[NH+](CC)CCOC1=CC=CC=C1CNC(=O)C1CCCC(C(=O)[O-])C1	REAL300004428608	0	59	0.0	-77.04	433.12	10.06	-66.98
CC[NH+](CC)CCOC1=CC=CC=C1CNC(=O)C1=CC=C(C(=O)[O-])N=C1	REAL300004428609	0	52	0.0	-69.02	413.26	8.49	-60.53
CC[NH+](CC)CCOC1=CC=CC=C1CNC(=O)C1=CC=C(C(=O)[O-])C=N1	REAL300004428610	0	52	0.0	-61.27	414.82	8.54	-52.73
CC[NH+](CC)CCOC1=CC=CC=C1CNC(=O)CC(C)(C)CC(=O)[O-]	REAL300004428611	0	58	0.0	-68.69	426.55	9.70	-58.99
CC[NH+](CC)CCOC1=CC=CC=C1CNC(=O)C1=CC=C(C(=O)[O-])C=C1F	REAL300004428612	0	53	0.0	-67.11	418.04	10.06	-57.05
CC[NH+](CC)CCOC1=CC=CC=C1CNC(=O)C1=CN=C(C(=O)[O-])C=N1	REAL300004428613	0	51	0.0	-61.95	406.50	6.39	-55.56
CC[NH+](CC)CCOC1=CC=CC=C1CNC(=O)[C@H]1CC[C@H](C(=O)[O-])CC1	REAL300004428614	0	59	0.0	-69.85	442.22	10.47	-59.38
CC[NH+](CC)CCOC1=CC=CC=C1CNC(=O)C1CCC(C(=O)[O-])CC1	REAL300004428615	0	59	0.0	-69.34	443.58	10.50	-58.84
CC[NH+](CC)CCOC1=CC=CC=C1CNC(=O)CC1=CC=C(C(=O)[O-])C=C1	REAL300004428616	0	56	0.0	-81.14	442.06	10.95	-70.19
CC[NH+](CC)CCOC1=CC=CC=C1CNC(=O)CN1C=C(C(=O)[O-])N=N1	REAL300004428617	0	52	0.0	-82.80	419.24	6.91	-75.89
CC[NH+](CC)CCOC1=CC=CC=C1CNC(=O)C1=CC=C(C(=O)[O-])C(C)=N1	REAL300004428618	0	55	0.0	-60.76	430.91	9.04	-51.72
CC[NH+](CC)CCOC1=CC=CC=C1CNC(=O)C1=CC=C(C(=O)[O-])C=C1	REAL300004428619	0	53	0.0	-67.57	413.51	9.99	-57.58
CC[NH+](CC)CCOC1=CC=CC=C1CNC(=O)[C@H]1CC[C@@H](C(=O)[O-])C1	REAL300004428620	0	56	0.0	-77.30	424.78	9.84	-67.46
CC[NH+](CC)CCOC1=CC=CC=C1CNC(=O)C1=CC=CC(CC(=O)[O-])=C1	REAL300004428621	0	56	0.0	-68.99	439.58	11.03	-57.96
CC[NH+](CC)CCOC1=CC=CC=C1CNC(=O)C1=C(CC(=O)[O-])OC=C1	REAL300004428622	0	53	0.0	-65.16	415.97	8.89	-56.27
CC[NH+](CC)CCOC1=CC=CC=C1CNC(=O)C1=C(CC(=O)[O-])OC=C1C	REAL300004428623	0	56	0.0	-78.84	446.72	9.77	-69.07
CC[NH+](CC)CCOC1=CC=CC=C1CNC(=O)C1=CC(C(=O)[O-])=CC=N1	REAL300004428624	0	52	0.0	-67.52	415.01	8.56	-58.96
CC[NH+](CC)CCOC1=CC=CC=C1CNC(=O)C12CC(C(=O)[O-])(C1)C2	REAL300004428625	0	54	0.0	-66.58	416.95	9.55	-57.03
CC[NH+](CC)CCOC1=CC=CC=C1CNC(=O)C1(C(=O)[O-])CCC1	REAL300004428626	0	53	0.0	-61.45	400.31	8.97	-52.48
CC[NH+](CC)CCOC1=CC=CC=C1CNC(=O)C(C)(C)C(=O)[O-]	REAL300004428627	0	52	0.0	-69.77	393.27	9.24	-60.53
CC[NH+](CC)CCOC1=CC=CC=C1CNC(=O)CC1CCC(C(=O)[O-])CC1	REAL300004428628	0	62	0.0	-75.56	458.31	10.91	-64.65
CC[NH+](CC)CCOC1=CC=CC=C1CNC(=O)C12CCC(C(=O)[O-])(CC1)C2	REAL300004428629	0	60	0.0	-75.23	447.48	10.36	-64.87
CC[NH+](CC)CCOC1=CC=CC=C1CNC(=O)CC(C)(C)CC(=O)[O-]	REAL300004428630	0	58	0.0	-68.69	426.55	9.70	-58.99
CC[NH+](CC)CCOC1=CC=CC=C1CNC(=O)CCCC(=O)[O-]	REAL300004428631	0	52	0.0	-71.61	404.20	8.87	-62.74
CC[NH+](CC)CCOC1=CC=CC=C1CNC(=O)CC(C)CC(=O)[O-]	REAL300004428632	0	55	0.0	-70.31	412.92	9.03	-61.28
CC[NH+](CC)CCOC1=CC=CC=C1CNC(=O)C1=NOC(C(=O)[O-])=C1	REAL300004428633	0	49	0.0	-58.98	398.28	7.84	-51.14
CC[NH+](CC)CCOC1=CC=CC=C1CNC(=O)C1(C(=O)[O-])CCCC1	REAL300004428634	0	56	0.0	-65.60	417.68	9.66	-55.94
CC[NH+](CC)CCOC1=CC=CC=C1CNC(=O)C1=C(C)OC(C(=O)[O-])=C1	REAL300004428635	0	53	0.0	-62.53	416.65	9.13	-53.40
CC[NH+](CC)CCOC1=CC=CC=C1CNC(=O)C1=CC(C)=C(C(=O)[O-])O1	REAL300004428636	0	53	0.0	-59.06	417.87	8.95	-50.11
CC[NH+](CC)CCOC1=CC=CC=C1CNC(=O)CN1C=C(C(=O)[O-])C=N1	REAL300004428637	0	53	0.0	-76.43	420.26	8.13	-68.30
CC[NH+](CC)CCOC1=CC=CC=C1CNC(=O)C1=CC=C(C=CC(=O)[O-])O1	REAL300004428638	0	54	0.0	-64.16	436.96	9.85	-54.31
CC[NH+](CC)CCOC1=CC=CC=C1CNC(=O)C1(C(=O)[O-])CC2(CCC2)C1	REAL300004428639	0	60	0.0	-62.04	444.65	10.68	-51.36
CC[NH+](CC)CCOC1=CC=CC=C1CNC(=O)CCSCC(=O)[O-]	REAL300004428640	0	53	0.0	-67.83	427.23	9.46	-58.37
CC[NH+](CC)CCOC1=CC=CC=C1CNC(=O)C1=CC=C(C(=O)[O-])C=N1	REAL300004428641	0	52	0.0	-61.27	414.82	8.54	-52.73
CC[NH+](CC)CCOC1=CC=CC=C1CNC(=O)COCC(=O)[O-]	REAL300004428642	0	50	0.0	-73.53	396.33	8.12	-65.41
CC[NH+](CC)CCOC1=CC=CC=C1CNC(=O)C1=CC(C(=O)[O-])=NN1C	REAL300004428643	0	53	0.0	-67.28	415.67	7.64	-59.64
CC[NH+](CC)CCOC1=CC=CC=C1CNC(=O)[C@H]1C[C@@H](C)[C@H](C(=O)[O-])O1	REAL300004428644	0	57	0.0	-70.01	435.85	9.50	-60.51
CC[NH+](CC)CCOC1=CC=CC=C1CNC(=O)C(C)(C)CCC(=O)[O-]	REAL300004428645	0	58	0.0	-72.10	431.48	9.53	-62.57
CC[NH+](CC)CCOC1=CC=CC=C1CNC(=O)C1=CC=C(CC(=O)[O-])C=C1	REAL300004428646	0	56	0.0	-62.54	435.70	10.76	-51.78
CC[NH+](CC)CCOC1=CC=CC=C1CNC(=O)C1=CC=C(C=CC(=O)[O-])C=C1	REAL300004428647	0	57	0.0	-70.17	445.60	11.28	-58.89
CC[NH+](CC)CCOC1=CC=CC=C1CNC(=O)C=CC1=CC(C(=O)[O-])=CO1	REAL300004428648	0	54	0.0	-70.83	436.49	9.68	-61.15
CC[NH+](CC)CCOC1=CC=CC=C1CNC(=O)C1=CC=CC=C1CCC(=O)[O-]	REAL300004428649	0	59	0.0	-74.33	447.92	11.50	-62.83
CC[NH+](CC)CCOC1=CC=CC=C1CNC(=O)C=CC1=CC=C(C(=O)[O-])O1	REAL300004428650	0	54	0.0	-66.31	434.12	9.79	-56.52
CC[NH+](CC)CCOC1=CC=CC=C1CNC(=O)[C@H]1CC[C@@H](C(=O)[O-])C1	REAL300004428651	0	56	0.0	-77.30	424.78	9.84	-67.46
CC[NH+](CC)CCOC1=CC=CC=C1CNC(=O)C1=CC=C(C)C(C(=O)[O-])=C1	REAL300004428652	0	56	0.0	-76.67	433.11	10.60	-66.07
CC[NH+](CC)CCOC1=CC=CC=C1CNC(=O)C1=CN=CC(C(=O)[O-])=C1	REAL300004428653	0	52	0.0	-68.20	408.68	8.20	-60.00
CC[NH+](CC)CCOC1=CC=CC=C1CNC(=O)C1=CC(C(=O)[O-])=CN=C1C	REAL300004428654	0	55	0.0	-57.55	428.70	9.10	-48.45
CC[NH+](CC)CCOC1=CC=CC=C1CNC(=O)CN1C=CC(C(=O)[O-])=N1	REAL300004428655	0	53	0.0	-92.51	423.48	8.43	-84.08
CC[NH+](CC)CCOC1=CC=CC=C1CNC(=O)[C@H]1CC[C@H]1C(=O)[O-]	REAL300004428656	0	53	0.0	-45.23	400.96	8.81	-36.42
CC[NH+](CC)CCOC1=CC=CC=C1CNC(=O)[C@H]1CC[C@@H](CCC(=O)[O-])O1	REAL300004428657	0	60	0.0	-78.02	460.96	10.18	-67.84
CC[NH+](CC)CCOC1=CC=CC=C1CNC(=O)CC[C@@H]1C[C@H](C(=O)[O-])CO1	REAL300004428658	0	60	0.0	-73.91	460.21	9.05	-64.86
CC[NH+](CC)CCOC1=CC=CC=C1CNC(=O)[C@H]1CC[C@H]1C(=O)[O-]	REAL300004428659	0	53	0.0	-45.23	400.96	8.81	-36.42
CC[NH+](CC)CCOC1=CC=CC=C1CNC(=O)[C@H]1C[C@H]1C(=O)[O-]	REAL300004428660	0	50	0.0	-76.98	387.62	8.45	-68.53
CC[NH+](CC)CCOC1=CC=CC=C1CNC(=O)C1=C(C)C=C(C(=O)[O-])O1	REAL300004428661	0	53	0.0	-59.06	417.75	9.05	-50.01
CCC(C(=O)[O-])C(=O)NCC1=CC=CC=C1OCC[NH+](CC)CC	REAL300004428662	0	52	0.0	-50.66	402.18	8.72	-41.94
CC[NH+](CC)CCOC1=CC=CC=C1CNC(=O)C(C(=O)[O-])C(C)C	REAL300004428663	0	55	0.0	-47.29	412.84	9.37	-37.92
CC[NH+](CC)CCOC1=CC=CC=C1CNC(=O)[C@H]1CCCC[C@H]1C(=O)[O-]	REAL300004428664	0	59	0.0	-65.37	431.06	10.99	-54.38
CC[NH+](CC)CCOC1=CC=CC=C1CNC(=O)CN1CCCC(C(=O)[O-])C1	REAL300004428665	1	61	0.0	-66.74	456.57	8.31	-58.43
CC[NH+](CC)CCOC1=CC=CC=C1CNC(=O)[C@@H]1C[C@H]1C(=O)[O-]	REAL300004428666	0	50	0.0	-67.99	389.90	8.51	-59.48
CC[NH+](CC)CCOC1=CC=CC=C1CNC(=O)C1CC2(CC2C(=O)[O-])C1	REAL300004428667	0	57	0.0	-75.26	438.49	10.59	-64.67
CC[NH+](CC)CCOC1=CC=CC=C1CNC(=O)[C@H]1C[C@@H](C(=O)[O-])C1	REAL300004428668	0	53	0.0	-74.76	405.24	8.97	-65.79
CC[NH+](CC)CCOC1=CC=CC=C1CNC(=O)[C@H]1C[C@]1(C(=O)[O-])C(C)C	REAL300004428669	0	59	0.0	-77.64	447.80	11.42	-66.22
CC[NH+](CC)CCOC1=CC=CC=C1CNC(=O)C1=CC(C(=O)[O-])=CC=C1C	REAL300004428670	0	56	0.0	-59.44	429.24	10.63	-48.81
CC[NH+](CC)CCOC1=CC=CC=C1CNC(=O)C1CC(C)(C(=O)[O-])C1	REAL300004428671	0	56	0.0	-64.72	422.68	9.39	-55.33
CC[NH+](CC)CCOC1=CC=CC=C1CNC(=O)C1=C(C(=O)[O-])SC=C1	REAL300004428672	0	50	0.0	-74.90	404.42	10.22	-64.68
CC[NH+](CC)CCOC1=CC=CC=C1CNC(=O)C1=CC(C(=O)[O-])=NN1	REAL300004428673	0	50	0.0	-71.07	397.39	6.40	-64.67
CC[NH+](CC)CCOC1=CC=CC=C1CNC(=O)C1=CN=CC(C(=O)[O-])=C1C	REAL300004428674	0	55	0.0	-67.49	422.88	8.99	-58.50
CCCC(C(=O)[O-])C(=O)NCC1=CC=CC=C1OCC[NH+](CC)CC	REAL300004428675	0	55	0.0	-50.89	423.68	9.50	-41.39
CC[NH+](CC)CCOC1=CC=CC=C1CNC(=O)C1=CC=C(C(=O)[O-])C=C1C	REAL300004428676	0	56	0.0	-67.94	429.23	10.64	-57.30
CC[NH+](CC)CCOC1=CC=CC=C1CNC(=O)C1CC2(CC(C(=O)[O-])C2)C1	REAL300004428677	0	60	0.0	-71.29	454.48	10.84	-60.45
CC[NH+](CC)CCOC1=CC=CC=C1CNC(=O)C1=CC=C(C(=O)[O-])N1C	REAL300004428678	0	54	0.0	-66.99	415.70	9.20	-57.79
CC[NH+](CC)CCOC1=CC=CC=C1CNC(=O)C1(C(=O)[O-])CC=CC1	REAL300004428679	0	54	0.0	-65.91	413.88	9.79	-56.12
CC[NH+](CC)CCOC1=CC=CC=C1CNC(=O)C1=CC=C(CCC(=O)[O-])C=C1	REAL300004428680	0	59	0.0	-68.11	460.99	11.84	-56.27
CC[NH+](CC)CCOC1=CC=CC=C1CNC(=O)C1=C(C(=O)[O-])C(C)=NN1	REAL300004428681	0	53	0.0	-71.87	412.96	8.07	-63.80
CC[NH+](CC)CCOC1=CC=CC=C1CNC(=O)CC1(CC(=O)[O-])CC1	REAL300004428682	0	56	0.0	-71.32	428.54	9.99	-61.33
CC[NH+](CC)CCOC1=CC=CC=C1CNC(=O)C1=CSC(C(=O)[O-])=N1	REAL300004428683	0	49	0.0	-58.34	407.08	7.41	-50.93
CC[NH+](CC)CCOC1=CC=CC=C1CNC(=O)C(OC)C(=O)[O-]	REAL300004428684	0	50	0.0	-64.76	393.43	7.97	-56.79
CC[NH+](CC)CCOC1=CC=CC=C1CNC(=O)[C@@]1(C)C[C@H]1C(=O)[O-]	REAL300004428685	0	53	0.0	-75.02	403.10	10.08	-64.94
CC[NH+](CC)CCOC1=CC=CC=C1CNC(=O)C1=C(C)SC(C(=O)[O-])=C1	REAL300004428686	0	53	0.0	-60.94	426.67	10.09	-50.85
CC[NH+](CC)CCOC1=CC=CC=C1CNC(=O)CCC1=CC=CN=C1C(=O)[O-]	REAL300004428687	0	58	0.0	-80.15	451.10	9.74	-70.41
CC[NH+](CC)CCOC1=CC=CC=C1CNC(=O)C12CC(C(=O)[O-])(C1)CO2	REAL300004428688	0	55	0.0	-63.83	427.62	7.85	-55.98
CC[NH+](CC)CCOC1=CC=CC=C1CNC(=O)C(C)C(=O)[O-]	REAL300004428689	0	49	0.0	-69.87	380.04	8.90	-60.97
CC[NH+](CC)CCOC1=CC=CC=C1CNC(=O)/C=C/C1=CC=C(C(=O)[O-])C=C1	REAL300004428690	0	57	0.0	-74.27	451.93	11.46	-62.81
CC[NH+](CC)CCOC1=CC=CC=C1CNC(=O)C1(C(=O)[O-])CC1C	REAL300004428691	0	53	0.0	-50.47	403.87	9.54	-40.93
CC[NH+](CC)CCOC1=CC=CC=C1CNC(=O)C1(C(=O)[O-])CC2(CCC2)C1	REAL300004428692	0	60	0.0	-62.04	444.65	10.68	-51.36
CC[NH+](CC)CCOC1=CC=CC=C1CNC(=O)C1=C(C(=O)[O-])C=NN1C	REAL300004428693	0	53	0.0	-77.56	419.01	7.39	-70.17
CC[NH+](CC)CCOC1=CC=CC=C1CNC(=O)C1=CC2=C(N1)C(C(=O)[O-])=CO2	REAL300004428694	0	54	0.0	-62.78	433.93	8.40	-54.38
CC[NH+](CC)CCOC1=CC=CC=C1CNC(=O)C1=CC=CC(C(=O)[O-])=C1C	REAL300004428695	0	56	0.0	-73.41	423.50	10.55	-62.86
CC[NH+](CC)CCOC1=CC=CC=C1CNC(=O)C=CC1=CC=C(C(=O)[O-])N=C1	REAL300004428696	0	56	0.0	-75.74	447.69	9.68	-66.06
C=C1CCC1(C(=O)[O-])C(=O)NCC1=CC=CC=C1OCC[NH+](CC)CC	REAL300004428697	0	54	0.0	-63.69	417.53	9.72	-53.97
CC[NH+](CC)CCOC1=CC=CC=C1CNC(=O)C1=CC(C(=O)[O-])=CS1	REAL300004428698	0	50	0.0	-71.57	406.74	8.99	-62.58
CC[NH+](CC)CCOC1=CC=CC=C1CNC(=O)[C@@H]1[C@H]2CC[C@H](O2)[C@@H]1C(=O)[O-]	REAL300004428699	0	58	0.0	-80.57	437.51	8.89	-71.68
CC[NH+](CC)CCOC1=CC=CC=C1CNC(=O)[C@@]1(C(C)C)C[C@H]1C(=O)[O-]	REAL300004428700	0	59	0.0	-77.33	442.16	10.96	-66.37
CC[NH+](CC)CCOC1=CC=CC=C1CNC(=O)CC1=CC=C(C(=O)[O-])C=C1C	REAL300004428701	0	59	0.0	-84.31	458.79	11.40	-72.91
CC[NH+](CC)CCOC1=CC=CC=C1CNC(=O)CC1=CC(C(=O)[O-])=CS1	REAL300004428702	0	53	0.0	-72.14	429.73	9.80	-62.34
CC[NH+](CC)CCOC1=CC=CC=C1CNC(=O)[C@H]1[C@@H](C(=O)[O-])C1(C)C	REAL300004428703	0	56	0.0	-75.83	424.07	9.80	-66.03
COC1=CC=C(NC(=O)C[N@@H+]2CCCC(C(=O)[O-])C2)C=C1OCC(F)(F)F	REAL300004428776	0	48	0.0	-57.19	390.13	7.88	-49.31
COC1=CC=C(NC(=O)C[N@H+]2CCCC(C(=O)[O-])C2)C=C1OCC(F)(F)F	REAL300004428776	1	48	0.0	-56.26	384.91	7.89	-48.37
CC[NH+]1CCN(C2=CC=C(CNC(=O)C3=CC=C(C(=O)[O-])C=C3)C=N2)CC1	REAL300004428815	0	51	0.0	-74.74	402.08	8.30	-66.44
CC[NH+]1CCN(C2=CC=C(CNC(=O)C3=CC=CC(OCC(=O)[O-])=C3)C=N2)CC1	REAL300004428816	0	55	0.0	-83.29	433.17	8.57	-74.72
CC[NH+]1CCN(C2=CC=C(CNC(=O)C3=CC=CC(C(=O)[O-])=C3)C=N2)CC1	REAL300004428817	0	51	0.0	-86.16	402.10	8.29	-77.87
CC[NH+]1CCN(C2=CC=C(CNC(=O)C3=CC=C(C(=O)[O-])S3)C=N2)CC1	REAL300004428818	0	48	0.0	-68.82	396.39	7.45	-61.37
CC[NH+]1CCN(C2=CC=C(CNC(=O)C3=CC=CC(C(=O)[O-])=N3)C=N2)CC1	REAL300004428819	0	50	0.0	-65.81	400.20	6.56	-59.25
CC[NH+]1CCN(C2=CC=C(CNC(=O)CCC3=CC=C(C(=O)[O-])C=C3)C=N2)CC1	REAL300004428820	0	57	0.0	-79.81	448.16	9.78	-70.03
CC[NH+]1CCN(C2=CC=C(CNC(=O)C3=CC=NC(C(=O)[O-])=C3)C=N2)CC1	REAL300004428821	0	50	0.0	-87.41	398.19	6.53	-80.88
CC[NH+]1CCN(C2=CC=C(CNC(=O)C=CC3=CC=C(C(=O)[O-])C=C3)C=N2)CC1	REAL300004428822	0	55	0.0	-79.11	436.61	9.48	-69.63
CC[NH+]1CCN(C2=CC=C(CNC(=O)C3=CC=C(C(=O)[O-])O3)C=N2)CC1	REAL300004428823	0	48	0.0	-65.06	388.53	6.68	-58.38
CC[NH+]1CCN(C2=CC=C(CNC(=O)CCC3=CC=CC=C3C(=O)[O-])C=N2)CC1	REAL300004428824	0	57	0.0	-76.91	439.61	9.52	-67.39
CC[NH+]1CCN(C2=CC=C(CNC(=O)CC3=CC=CC(C(=O)[O-])=C3)C=N2)CC1	REAL300004428825	0	54	0.0	-86.50	427.27	9.01	-77.49
CC[NH+]1CCN(C2=CC=C(CNC(=O)C3(C(=O)[O-])CC3)C=N2)CC1	REAL300004428826	0	48	0.0	-62.91	374.75	6.80	-56.11
CC[NH+]1CCN(C2=CC=C(CNC(=O)C3(C(=O)[O-])CC3)C=N2)CC1	REAL300004428827	0	48	0.0	-62.91	374.75	6.80	-56.11
CC[NH+]1CCN(C2=CC=C(CNC(=O)C3CCCC(C(=O)[O-])C3)C=N2)CC1	REAL300004428828	0	57	0.0	-87.11	422.20	8.41	-78.70
CC[NH+]1CCN(C2=CC=C(CNC(=O)C3=CC=C(C(=O)[O-])N=C3)C=N2)CC1	REAL300004428829	0	50	0.0	-74.58	398.47	6.56	-68.02
CC[NH+]1CCN(C2=CC=C(CNC(=O)C3=CC=C(C(=O)[O-])C=N3)C=N2)CC1	REAL300004428830	0	50	0.0	-66.91	399.50	6.56	-60.35
CC[NH+]1CCN(C2=CC=C(CNC(=O)CC(C)(C)CC(=O)[O-])C=N2)CC1	REAL300004428831	0	56	0.0	-76.58	411.75	7.77	-68.81
CC[NH+]1CCN(C2=CC=C(CNC(=O)C3=CC=C(C(=O)[O-])C=C3F)C=N2)CC1	REAL300004428832	0	51	0.0	-75.16	407.12	8.41	-66.75
CC[NH+]1CCN(C2=CC=C(CNC(=O)C3=CN=C(C(=O)[O-])C=N3)C=N2)CC1	REAL300004428833	0	49	0.0	-68.89	395.08	4.70	-64.19
CC[NH+]1CCN(C2=CC=C(CNC(=O)[C@H]3CC[C@H](C(=O)[O-])CC3)C=N2)CC1	REAL300004428834	0	57	0.0	-74.61	426.90	8.51	-66.10
CC[NH+]1CCN(C2=CC=C(CNC(=O)C3CCC(C(=O)[O-])CC3)C=N2)CC1	REAL300004428835	0	57	0.0	-82.96	420.88	8.38	-74.58
CC[NH+]1CCN(C2=CC=C(CNC(=O)CC3=CC=C(C(=O)[O-])C=C3)C=N2)CC1	REAL300004428836	0	54	0.0	-87.62	426.76	8.98	-78.64
CC[NH+]1CCN(C2=CC=C(CNC(=O)CN3C=C(C(=O)[O-])N=N3)C=N2)CC1	REAL300004428837	0	50	0.0	-89.46	403.90	4.95	-84.51
CC[NH+]1CCN(C2=CC=C(CNC(=O)C3=CC=C(C(=O)[O-])C(C)=N3)C=N2)CC1	REAL300004428838	0	53	0.0	-66.91	415.76	7.07	-59.84
CC[NH+]1CCN(C2=CC=C(CNC(=O)C3=CC=C(C(=O)[O-])C=C3)C=N2)CC1	REAL300004428839	0	51	0.0	-74.74	402.08	8.30	-66.44
CC[NH+]1CCN(C2=CC=C(CNC(=O)[C@H]3CC[C@@H](C(=O)[O-])C3)C=N2)CC1	REAL300004428840	0	54	0.0	-83.02	409.38	7.89	-75.13
CC[NH+]1CCN(C2=CC=C(CNC(=O)C3=CC=CC(CC(=O)[O-])=C3)C=N2)CC1	REAL300004428841	0	54	0.0	-80.62	424.28	9.06	-71.56
CC[NH+]1CCN(C2=CC=C(CNC(=O)C3=C(CC(=O)[O-])OC=C3)C=N2)CC1	REAL300004428842	0	51	0.0	-82.34	404.54	7.20	-75.14
CC[NH+]1CCN(C2=CC=C(CNC(=O)C3=C(CC(=O)[O-])OC=C3C)C=N2)CC1	REAL300004428843	0	54	0.0	-81.58	431.38	7.83	-73.75
CC[NH+]1CCN(C2=CC=C(CNC(=O)C3=CC(C(=O)[O-])=CC=N3)C=N2)CC1	REAL300004428844	0	50	0.0	-76.07	399.69	6.58	-69.49
CC[NH+]1CCN(C2=CC=C(CNC(=O)C34CC(C(=O)[O-])(C3)C4)C=N2)CC1	REAL300004428845	0	52	0.0	-74.19	405.34	7.87	-66.32
CC[NH+]1CCN(C2=CC=C(CNC(=O)C3(C(=O)[O-])CCC3)C=N2)CC1	REAL300004428846	0	51	0.0	-65.07	389.40	7.32	-57.75
CC[NH+]1CCN(C2=CC=C(CNC(=O)C(C)(C)C(=O)[O-])C=N2)CC1	REAL300004428847	0	50	0.0	-82.16	382.48	7.54	-74.62
CC[NH+]1CCN(C2=CC=C(CNC(=O)CC3CCC(C(=O)[O-])CC3)C=N2)CC1	REAL300004428848	0	60	0.0	-83.01	446.89	9.23	-73.78
CC[NH+]1CCN(C2=CC=C(CNC(=O)C34CCC(C(=O)[O-])(CC3)C4)C=N2)CC1	REAL300004428849	0	58	0.0	-83.37	436.06	8.68	-74.69
CC[NH+]1CCN(C2=CC=C(CNC(=O)CC(C)(C)CC(=O)[O-])C=N2)CC1	REAL300004428850	0	56	0.0	-76.58	411.75	7.77	-68.81
CC[NH+]1CCN(C2=CC=C(CNC(=O)CCCC(=O)[O-])C=N2)CC1	REAL300004428851	0	50	0.0	-80.26	389.40	6.94	-73.32
CC[NH+]1CCN(C2=CC=C(CNC(=O)CC(C)CC(=O)[O-])C=N2)CC1	REAL300004428852	0	53	0.0	-78.94	402.00	7.39	-71.55
CC[NH+]1CCN(C2=CC=C(CNC(=O)C3=NOC(C(=O)[O-])=C3)C=N2)CC1	REAL300004428853	0	47	0.0	-65.57	382.96	5.86	-59.71
CC[NH+]1CCN(C2=CC=C(CNC(=O)C3(C(=O)[O-])CCCC3)C=N2)CC1	REAL300004428854	0	54	0.0	-67.77	406.76	8.01	-59.76
CC[NH+]1CCN(C2=CC=C(CNC(=O)C3=C(C)OC(C(=O)[O-])=C3)C=N2)CC1	REAL300004428855	0	51	0.0	-68.98	405.23	7.44	-61.54
CC[NH+]1CCN(C2=CC=C(CNC(=O)C3=CC(C)=C(C(=O)[O-])O3)C=N2)CC1	REAL300004428856	0	51	0.0	-65.65	406.95	7.31	-58.34
CC[NH+]1CCN(C2=CC=C(CNC(=O)CN3C=C(C(=O)[O-])C=N3)C=N2)CC1	REAL300004428857	0	51	0.0	-85.66	408.83	6.44	-79.22
CC[NH+]1CCN(C2=CC=C(CNC(=O)C3=CC=C(C=CC(=O)[O-])O3)C=N2)CC1	REAL300004428858	0	52	0.0	-66.81	421.64	7.87	-58.94
CC[NH+]1CCN(C2=CC=C(CNC(=O)C3(C(=O)[O-])CC4(CCC4)C3)C=N2)CC1	REAL300004428859	0	58	0.0	-65.03	433.73	9.03	-56.00
CC[NH+]1CCN(C2=CC=C(CNC(=O)C3=CC=C(OCC(=O)[O-])C=C3)C=N2)CC1	REAL300004428860	0	55	0.0	-74.79	433.09	8.58	-66.21
CC[NH+]1CCN(C2=CC=C(CNC(=O)CCSCC(=O)[O-])C=N2)CC1	REAL300004428861	0	51	0.0	-74.21	412.43	7.53	-66.68
CC[NH+]1CCN(C2=CC=C(CNC(=O)C3=CC=C(C(=O)[O-])C=N3)C=N2)CC1	REAL300004428862	0	50	0.0	-66.91	399.50	6.56	-60.35
CC[NH+]1CCN(C2=CC=C(CNC(=O)COCC(=O)[O-])C=N2)CC1	REAL300004428863	0	48	0.0	-82.62	381.53	6.19	-76.43
CC[NH+]1CCN(C2=CC=C(CNC(=O)C3=CC(C(=O)[O-])=NN3C)C=N2)CC1	REAL300004428864	0	51	0.0	-73.05	404.54	5.96	-67.09
CC[NH+]1CCN(C2=CC=C(CNC(=O)[C@H]3C[C@@H](C)[C@H](C(=O)[O-])O3)C=N2)CC1	REAL300004428865	0	55	0.0	-83.35	424.85	7.85	-75.50
CC[NH+]1CCN(C2=CC=C(CNC(=O)C(C)(C)CCC(=O)[O-])C=N2)CC1	REAL300004428866	0	56	0.0	-81.84	420.56	7.88	-73.96
CC[NH+]1CCN(C2=CC=C(CNC(=O)C3=CC=C(CC(=O)[O-])C=C3)C=N2)CC1	REAL300004428867	0	54	0.0	-73.14	424.27	9.07	-64.07
CC[NH+]1CCN(C2=CC=C(CNC(=O)C3=CC=C(C=CC(=O)[O-])C=C3)C=N2)CC1	REAL300004428868	0	55	0.0	-75.98	434.17	9.59	-66.39
CC[NH+]1CCN(C2=CC=C(CNC(=O)C=CC3=CC(C(=O)[O-])=CO3)C=N2)CC1	REAL300004428869	0	52	0.0	-76.86	421.67	7.77	-69.09
CC[NH+]1CCN(C2=CC=C(CNC(=O)C3=CC=CC=C3CCC(=O)[O-])C=N2)CC1	REAL300004428870	0	57	0.0	-87.02	437.59	9.86	-77.16
CC[NH+]1CCN(C2=CC=C(CNC(=O)C=CC3=CC=C(C(=O)[O-])O3)C=N2)CC1	REAL300004428871	0	52	0.0	-72.36	423.21	8.13	-64.23
CC[NH+]1CCN(C2=CC=C(CNC(=O)[C@H]3CC[C@@H](C(=O)[O-])C3)C=N2)CC1	REAL300004428872	0	54	0.0	-83.02	409.38	7.89	-75.13
CC[NH+]1CCN(C2=CC=C(CNC(=O)C3=CC=C(C)C(C(=O)[O-])=C3)C=N2)CC1	REAL300004428873	0	54	0.0	-85.88	418.08	8.83	-77.05
CC[NH+]1CCN(C2=CC=C(CNC(=O)C3=CN=CC(C(=O)[O-])=C3)C=N2)CC1	REAL300004428874	0	50	0.0	-77.45	397.26	6.51	-70.94
CC[NH+]1CCN(C2=CC=C(CNC(=O)C3=CC(C(=O)[O-])=CN=C3C)C=N2)CC1	REAL300004428875	0	53	0.0	-63.16	413.54	7.16	-56.00
CC[NH+]1CCN(C2=CC=C(CNC(=O)CN3C=CC(C(=O)[O-])=N3)C=N2)CC1	REAL300004428876	0	51	0.0	-98.04	408.67	6.51	-91.53
CC[NH+]1CCN(C2=CC=C(CNC(=O)[C@H]3CC[C@H]3C(=O)[O-])C=N2)CC1	REAL300004428877	0	51	0.0	-72.72	390.48	7.31	-65.41
CC[NH+]1CCN(C2=CC=C(CNC(=O)[C@H]3CC[C@@H](CCC(=O)[O-])O3)C=N2)CC1	REAL300004428878	0	58	0.0	-85.58	445.93	8.25	-77.33
CC[NH+]1CCN(C2=CC=C(CNC(=O)CC[C@@H]3C[C@H](C(=O)[O-])CO3)C=N2)CC1	REAL300004428879	0	58	0.0	-77.72	445.43	7.14	-70.58
CC[NH+]1CCN(C2=CC=C(CNC(=O)[C@H]3CC[C@H]3C(=O)[O-])C=N2)CC1	REAL300004428880	0	51	0.0	-72.72	390.48	7.31	-65.41
CC[NH+]1CCN(C2=CC=C(CNC(=O)[C@H]3C[C@H]3C(=O)[O-])C=N2)CC1	REAL300004428881	0	48	0.0	-73.45	377.40	6.77	-66.68
CC[NH+]1CCN(C2=CC=C(CNC(=O)C3=C(C)C=C(C(=O)[O-])O3)C=N2)CC1	REAL300004428882	0	51	0.0	-65.51	406.84	7.41	-58.10
CC[NH+]1CCN(C2=CC=C(CNC(=O)[C@@H]3C4C=CC(CC4)[C@@H]3C(=O)[O-])C=N2)CC1	REAL300004428883	0	59	0.0	-67.21	425.61	9.69	-57.52
CCC(C(=O)[O-])C(=O)NCC1=CC=C(N2CC[NH+](CC)CC2)N=C1	REAL300004428884	0	50	0.0	-65.67	387.39	6.78	-58.89
CC[NH+]1CCN(C2=CC=C(CNC(=O)C(C(=O)[O-])C(C)C)C=N2)CC1	REAL300004428885	0	53	0.0	-63.09	398.04	7.43	-55.66
CC[NH+]1CCN(C2=CC=C(CNC(=O)[C@H]3CCCC[C@H]3C(=O)[O-])C=N2)CC1	REAL300004428886	0	57	0.0	-82.26	415.47	9.05	-73.21
CCN1CCN(C2=CC=C(CNC(=O)C[N@@H+]3CCCC(C(=O)[O-])C3)C=N2)CC1	REAL300004428887	1	59	0.0	-48.62	434.43	6.14	-42.48
CCN1CCN(C2=CC=C(CNC(=O)C[N@H+]3CCCC(C(=O)[O-])C3)C=N2)CC1	REAL300004428887	1	59	0.0	-51.14	440.63	6.16	-44.98
CC[NH+]1CCN(C2=CC=C(CNC(=O)[C@@H]3C[C@H]3C(=O)[O-])C=N2)CC1	REAL300004428888	0	48	0.0	-74.33	378.46	6.82	-67.51
CC[NH+]1CCN(C2=CC=C(CNC(=O)C3CC4(CC4C(=O)[O-])C3)C=N2)CC1	REAL300004428889	0	55	0.0	-88.45	420.04	9.45	-79.00
CC[NH+]1CCN(C2=CC=C(CNC(=O)[C@H]3C[C@@H](C(=O)[O-])C3)C=N2)CC1	REAL300004428890	0	51	0.0	-79.62	394.25	7.30	-72.32
CC[NH+]1CCN(C2=CC=C(CNC(=O)[C@H]3C[C@]3(C(=O)[O-])C(C)C)C=N2)CC1	REAL300004428891	0	57	0.0	-87.68	431.80	9.49	-78.19
CC[NH+]1CCN(C2=CC=C(CNC(=O)C3=CC(C(=O)[O-])=CC=C3C)C=N2)CC1	REAL300004428892	0	54	0.0	-65.75	418.14	8.97	-56.78
CC[NH+]1CCN(C2=CC=C(CNC(=O)C3CC(C)(C(=O)[O-])C3)C=N2)CC1	REAL300004428893	0	54	0.0	-69.89	411.77	7.74	-62.15
CC[NH+]1CCN(C2=CC=C(CNC(=O)C3=C(C(=O)[O-])SC=C3)C=N2)CC1	REAL300004428894	0	48	0.0	-88.20	390.39	8.28	-79.92
CC[NH+]1CCN(C2=CC=C(CNC(=O)C3=CC(C(=O)[O-])=NN3)C=N2)CC1	REAL300004428895	0	48	0.0	-79.23	385.96	4.71	-74.52
CC[NH+]1CCN(C2=CC=C(CNC(=O)C3=CN=CC(C(=O)[O-])=C3C)C=N2)CC1	REAL300004428896	0	53	0.0	-75.20	407.76	7.06	-68.14
CCCC(C(=O)[O-])C(=O)NCC1=CC=C(N2CC[NH+](CC)CC2)N=C1	REAL300004428897	0	53	0.0	-63.56	403.71	7.62	-55.94
CC[NH+]1CCN(C2=CC=C(CNC(=O)C3=CC=C(C(=O)[O-])C=C3C)C=N2)CC1	REAL300004428898	0	54	0.0	-74.62	418.11	8.97	-65.65
CC[NH+]1CCN(C2=CC=C(CNC(=O)C3CC4(CC(C(=O)[O-])C4)C3)C=N2)CC1	REAL300004428899	0	58	0.0	-78.21	443.05	9.15	-69.06
CC[NH+]1CCN(C2=CC=C(CNC(=O)C3=CC(OC)=CC(C(=O)[O-])=N3)C=N2)CC1	REAL300004428900	0	54	0.0	-63.76	429.94	5.88	-57.88
CC[NH+]1CCN(C2=CC=C(CNC(=O)C3=CC=C(C(=O)[O-])N3C)C=N2)CC1	REAL300004428901	0	52	0.0	-75.83	404.71	7.50	-68.33
CC[NH+]1CCN(C2=CC=C(CNC(=O)C3(C(=O)[O-])CC=CC3)C=N2)CC1	REAL300004428902	0	52	0.0	-66.89	398.57	7.82	-59.07
CC[NH+]1CCN(C2=CC=C(CNC(=O)C3=CC=C(CCC(=O)[O-])C=C3)C=N2)CC1	REAL300004428903	0	57	0.0	-74.43	445.67	9.87	-64.56
CC[NH+]1CCN(C2=CC=C(CNC(=O)C3=C(C(=O)[O-])C(C)=NN3)C=N2)CC1	REAL300004428904	0	51	0.0	-81.65	397.62	6.10	-75.55
CC[NH+]1CCN(C2=CC=C(CNC(=O)CC3(CC(=O)[O-])CC3)C=N2)CC1	REAL300004428905	0	54	0.0	-73.61	413.64	8.03	-65.58
CC[NH+]1CCN(C2=CC=C(CNC(=O)C3=CSC(C(=O)[O-])=N3)C=N2)CC1	REAL300004428906	0	47	0.0	-63.35	391.76	5.43	-57.92
CC[NH+]1CCN(C2=CC=C(CNC(=O)C(OC)C(=O)[O-])C=N2)CC1	REAL300004428907	0	48	0.0	-67.66	378.64	6.04	-61.62
CC[NH+]1CCN(C2=CC=C(CNC(=O)[C@@]3(C)C[C@H]3C(=O)[O-])C=N2)CC1	REAL300004428908	0	51	0.0	-86.81	390.65	8.33	-78.48
CC[NH+]1CCN(C2=CC=C(CNC(=O)C3=C(C)SC(C(=O)[O-])=C3)C=N2)CC1	REAL300004428909	0	51	0.0	-66.63	411.86	8.17	-58.46
CC[NH+]1CCN(C2=CC=C(CNC(=O)CCC3=CC=CN=C3C(=O)[O-])C=N2)CC1	REAL300004428910	0	56	0.0	-80.32	435.22	7.76	-72.56
CC[NH+]1CCN(C2=CC=C(CNC(=O)C34CC(C(=O)[O-])(C3)CO4)C=N2)CC1	REAL300004428911	0	53	0.0	-70.58	412.01	5.88	-64.70
CC[NH+]1CCN(C2=CC=C(CNC(=O)C(C)C(=O)[O-])C=N2)CC1	REAL300004428912	0	47	0.0	-79.87	363.69	7.03	-72.84
CC[NH+]1CCN(C2=CC=C(CNC(=O)/C=C/C3=CC=C(C(=O)[O-])C=C3)C=N2)CC1	REAL300004428913	0	55	0.0	-79.13	436.62	9.48	-69.65
CC[NH+]1CCN(C2=CC=C(CNC(=O)C3(C(=O)[O-])CC3C)C=N2)CC1	REAL300004428914	0	51	0.0	-63.35	393.36	7.51	-55.84
CC[NH+]1CCN(C2=CC=C(CNC(=O)C3(C(=O)[O-])CC4(CCC4)C3)C=N2)CC1	REAL300004428915	0	58	0.0	-65.03	433.73	9.03	-56.00
CC[NH+]1CCN(C2=CC=C(CNC(=O)C3=C(C(=O)[O-])C=NN3C)C=N2)CC1	REAL300004428916	0	51	0.0	-78.70	408.57	5.76	-72.94
CC[NH+]1CCN(C2=CC=C(CNC(=O)C3=CC4=C(N3)C(C(=O)[O-])=CO4)C=N2)CC1	REAL300004428917	0	52	0.0	-67.87	418.61	6.44	-61.43
CC[NH+]1CCN(C2=CC=C(CNC(=O)C3=CC=CC(C(=O)[O-])=C3C)C=N2)CC1	REAL300004428918	0	54	0.0	-82.80	412.24	8.85	-73.95
CC[NH+]1CCN(C2=CC=C(CNC(=O)C=CC3=CC=C(C(=O)[O-])N=C3)C=N2)CC1	REAL300004428919	0	54	0.0	-80.61	432.89	7.75	-72.86
C=C1CCC1(C(=O)[O-])C(=O)NCC1=CC=C(N2CC[NH+](CC)CC2)N=C1	REAL300004428920	0	52	0.0	-64.09	401.08	7.83	-56.26
CC[NH+]1CCN(C2=CC=C(CNC(=O)C3=CC(C(=O)[O-])=CS3)C=N2)CC1	REAL300004428921	0	48	0.0	-80.94	395.31	7.30	-73.64
CC[NH+]1CCN(C2=CC=C(CNC(=O)[C@@H]3[C@H]4CC[C@H](O4)[C@@H]3C(=O)[O-])C=N2)CC1	REAL300004428922	0	56	0.0	-81.58	422.39	6.54	-75.04
CC[NH+]1CCN(C2=CC=C(CNC(=O)[C@@]3(C(C)C)C[C@H]3C(=O)[O-])C=N2)CC1	REAL300004428923	0	57	0.0	-75.63	432.05	8.50	-67.13
CC[NH+]1CCN(C2=CC=C(CNC(=O)CC3=CC=C(C(=O)[O-])C=C3C)C=N2)CC1	REAL300004428924	0	57	0.0	-88.76	443.47	9.44	-79.32
CC[NH+]1CCN(C2=CC=C(CNC(=O)CC3=CC(C(=O)[O-])=CS3)C=N2)CC1	REAL300004428925	0	51	0.0	-85.35	418.81	8.15	-77.20
CC[NH+]1CCN(C2=CC=C(CNC(=O)[C@H]3[C@@H](C(=O)[O-])C3(C)C)C=N2)CC1	REAL300004428926	0	54	0.0	-79.11	409.27	7.87	-71.24
CC[NH+]1CCN(CC2=CC=C(NC(=O)C3=CC=C(C(=O)[O-])C=C3)C=C2)CC1	REAL300004428927	0	52	0.0	-72.33	403.07	9.05	-63.28
CCN1CC[NH+](CC2=CC=C(NC(=O)C3=CC=C(C(=O)[O-])C=C3)C=C2)CC1	REAL300004428927	1	52	0.0	-76.40	403.47	9.08	-67.32
CC[NH+]1CCN(CC2=CC=C(NC(=O)C3=CC=CC(OCC(=O)[O-])=C3)C=C2)CC1	REAL300004428928	0	56	0.0	-79.23	434.66	9.36	-69.87
CCN1CC[NH+](CC2=CC=C(NC(=O)C3=CC=CC(OCC(=O)[O-])=C3)C=C2)CC1	REAL300004428928	1	56	0.0	-81.48	434.53	9.35	-72.13
CC[NH+]1CCN(CC2=CC=C(NC(=O)C3=CC=CC(C(=O)[O-])=C3)C=C2)CC1	REAL300004428929	0	52	0.0	-82.14	403.60	9.09	-73.05
CCN1CC[NH+](CC2=CC=C(NC(=O)C3=CC=CC(C(=O)[O-])=C3)C=C2)CC1	REAL300004428929	1	52	0.0	-84.66	403.73	9.06	-75.60
CC[NH+]1CCN(CC2=CC=C(NC(=O)C3=CC=C(C(=O)[O-])S3)C=C2)CC1	REAL300004428930	0	49	0.0	-69.04	397.37	8.21	-60.83
CCN1CC[NH+](CC2=CC=C(NC(=O)C3=CC=C(C(=O)[O-])S3)C=C2)CC1	REAL300004428930	1	49	0.0	-71.64	397.73	8.24	-63.40
CC[NH+]1CCN(CC2=CC=C(NC(=O)C3=CC=CC(C(=O)[O-])=N3)C=C2)CC1	REAL300004428931	0	51	0.0	-69.89	401.98	7.36	-62.53
CCN1CC[NH+](CC2=CC=C(NC(=O)C3=CC=CC(C(=O)[O-])=N3)C=C2)CC1	REAL300004428931	1	51	0.0	-71.31	401.85	7.34	-63.97
CC[NH+]1CCN(CC2=CC=C(NC(=O)CCC3=CC=C(C(=O)[O-])C=C3)C=C2)CC1	REAL300004428932	0	58	0.0	-78.58	449.15	10.54	-68.04
CCN1CC[NH+](CC2=CC=C(NC(=O)CCC3=CC=C(C(=O)[O-])C=C3)C=C2)CC1	REAL300004428932	1	58	0.0	-80.63	449.52	10.56	-70.07
CC[NH+]1CCN(CC2=CC=C(NC(=O)C3=CC=NC(C(=O)[O-])=C3)C=C2)CC1	REAL300004428933	0	51	0.0	-83.84	399.67	7.32	-76.52
CCN1CC[NH+](CC2=CC=C(NC(=O)C3=CC=NC(C(=O)[O-])=C3)C=C2)CC1	REAL300004428933	1	51	0.0	-86.76	399.82	7.29	-79.47
CC[NH+]1CCN(CC2=CC=C(NC(=O)C=CC3=CC=C(C(=O)[O-])C=C3)C=C2)CC1	REAL300004428934	0	56	0.0	-77.61	437.58	10.24	-67.37
CCN1CC[NH+](CC2=CC=C(NC(=O)C=CC3=CC=C(C(=O)[O-])C=C3)C=C2)CC1	REAL300004428934	1	56	0.0	-80.06	437.96	10.26	-69.80
CC[NH+]1CCN(CC2=CC=C(NC(=O)C3=CC=C(C(=O)[O-])O3)C=C2)CC1	REAL300004428935	0	49	0.0	-66.90	390.00	7.49	-59.41
CCN1CC[NH+](CC2=CC=C(NC(=O)C3=CC=C(C(=O)[O-])O3)C=C2)CC1	REAL300004428935	1	49	0.0	-69.20	389.87	7.47	-61.73
CC[NH+]1CCN(CC2=CC=C(NC(=O)CCC3=CC=CC=C3C(=O)[O-])C=C2)CC1	REAL300004428936	0	58	0.0	-76.18	440.75	10.26	-65.92
CCN1CC[NH+](CC2=CC=C(NC(=O)CCC3=CC=CC=C3C(=O)[O-])C=C2)CC1	REAL300004428936	1	58	0.0	-75.50	441.12	10.28	-65.22
CC[NH+]1CCN(CC2=CC=C(NC(=O)CC3=CC=CC(C(=O)[O-])=C3)C=C2)CC1	REAL300004428937	0	55	0.0	-81.46	427.76	9.72	-71.74
CCN1CC[NH+](CC2=CC=C(NC(=O)CC3=CC=CC(C(=O)[O-])=C3)C=C2)CC1	REAL300004428937	1	55	0.0	-83.36	428.12	9.74	-73.62
CC[NH+]1CCN(CC2=CC=C(NC(=O)C3(C(=O)[O-])CC3)C=C2)CC1	REAL300004428938	0	49	0.0	-64.10	376.68	7.61	-56.49
CCN1CC[NH+](CC2=CC=C(NC(=O)C3(C(=O)[O-])CC3)C=C2)CC1	REAL300004428938	1	49	0.0	-65.60	376.56	7.59	-58.01
CC[NH+]1CCN(CC2=CC=C(NC(=O)C3(C(=O)[O-])CC3)C=C2)CC1	REAL300004428939	0	49	0.0	-64.10	376.68	7.61	-56.49
CCN1CC[NH+](CC2=CC=C(NC(=O)C3(C(=O)[O-])CC3)C=C2)CC1	REAL300004428939	1	49	0.0	-65.60	376.56	7.59	-58.01
CC[NH+]1CCN(CC2=CC=C(NC(=O)C3CCCC(C(=O)[O-])C3)C=C2)CC1	REAL300004428940	0	58	0.0	-82.14	423.24	9.15	-72.99
CCN1CC[NH+](CC2=CC=C(NC(=O)C3CCCC(C(=O)[O-])C3)C=C2)CC1	REAL300004428940	1	58	0.0	-82.73	423.10	9.13	-73.60
CC[NH+]1CCN(CC2=CC=C(NC(=O)C3=CC=C(C(=O)[O-])N=C3)C=C2)CC1	REAL300004428941	0	51	0.0	-75.37	399.76	7.30	-68.07
CC[NH+]1CCN(CC2=CC=C(NC(=O)C3=CC=C(C(=O)[O-])C=N3)C=C2)CC1	REAL300004428942	0	51	0.0	-66.63	400.47	7.32	-59.31
CCN1CC[NH+](CC2=CC=C(NC(=O)C3=CC=C(C(=O)[O-])C=N3)C=C2)CC1	REAL300004428942	1	51	0.0	-69.00	400.84	7.34	-61.66
CC[NH+]1CCN(CC2=CC=C(NC(=O)CC(C)(C)CC(=O)[O-])C=C2)CC1	REAL300004428943	0	57	0.0	-74.79	412.13	8.33	-66.46
CCN1CC[NH+](CC2=CC=C(NC(=O)CC(C)(C)CC(=O)[O-])C=C2)CC1	REAL300004428943	1	57	0.0	-73.11	412.61	8.50	-64.61
CC[NH+]1CCN(CC2=CC=C(NC(=O)C3=CC=C(C(=O)[O-])C=C3F)C=C2)CC1	REAL300004428944	0	52	0.0	-70.58	406.99	8.92	-61.66
CCN1CC[NH+](CC2=CC=C(NC(=O)C3=CC=C(C(=O)[O-])C=C3F)C=C2)CC1	REAL300004428944	1	52	0.0	-76.15	408.24	9.12	-67.03
CC[NH+]1CCN(CC2=CC=C(NC(=O)C3=CN=C(C(=O)[O-])C=N3)C=C2)CC1	REAL300004428945	0	50	0.0	-69.24	396.35	5.45	-63.79
CCN1CC[NH+](CC2=CC=C(NC(=O)C3=CN=C(C(=O)[O-])C=N3)C=C2)CC1	REAL300004428945	1	50	0.0	-71.01	396.70	5.47	-65.54
CC[NH+]1CCN(CC2=CC=C(NC(=O)[C@H]3CC[C@H](C(=O)[O-])CC3)C=C2)CC1	REAL300004428946	0	58	0.0	-73.21	428.11	9.25	-63.96
CCN1CC[NH+](CC2=CC=C(NC(=O)[C@H]3CC[C@H](C(=O)[O-])CC3)C=C2)CC1	REAL300004428946	1	58	0.0	-75.30	428.08	9.26	-66.04
CC[NH+]1CCN(CC2=CC=C(NC(=O)C3CCC(C(=O)[O-])CC3)C=C2)CC1	REAL300004428947	0	58	0.0	-75.26	430.25	9.31	-65.95
CCN1CC[NH+](CC2=CC=C(NC(=O)C3CCC(C(=O)[O-])CC3)C=C2)CC1	REAL300004428947	1	58	0.0	-75.73	429.82	9.30	-66.43
CC[NH+]1CCN(CC2=CC=C(NC(=O)CC3=CC=C(C(=O)[O-])C=C3)C=C2)CC1	REAL300004428948	0	55	0.0	-83.18	428.25	9.77	-73.41
CCN1CC[NH+](CC2=CC=C(NC(=O)CC3=CC=C(C(=O)[O-])C=C3)C=C2)CC1	REAL300004428948	1	55	0.0	-84.78	428.12	9.75	-75.03
CC[NH+]1CCN(CC2=CC=C(NC(=O)CN3C=C(C(=O)[O-])N=N3)C=C2)CC1	REAL300004428949	0	51	0.0	-85.34	404.90	5.71	-79.63
CCN1CC[NH+](CC2=CC=C(NC(=O)CN3C=C(C(=O)[O-])N=N3)C=C2)CC1	REAL300004428949	1	51	0.0	-86.82	405.27	5.74	-81.08
CC[NH+]1CCN(CC2=CC=C(NC(=O)C3=CC=C(C(=O)[O-])C(C)=N3)C=C2)CC1	REAL300004428950	0	54	0.0	-66.27	416.99	7.82	-58.45
CCN1CC[NH+](CC2=CC=C(NC(=O)C3=CC=C(C(=O)[O-])C(C)=N3)C=C2)CC1	REAL300004428950	1	54	0.0	-68.91	417.15	7.86	-61.05
CC[NH+]1CCN(CC2=CC=C(NC(=O)C3=CC=C(C(=O)[O-])C=C3)C=C2)CC1	REAL300004428951	0	52	0.0	-72.33	403.07	9.05	-63.28
CCN1CC[NH+](CC2=CC=C(NC(=O)C3=CC=C(C(=O)[O-])C=C3)C=C2)CC1	REAL300004428951	1	52	0.0	-76.40	403.47	9.08	-67.32
CC[NH+]1CCN(CC2=CC=C(NC(=O)[C@H]3CC[C@@H](C(=O)[O-])C3)C=C2)CC1	REAL300004428952	0	55	0.0	-75.22	410.99	8.67	-66.55
CCN1CC[NH+](CC2=CC=C(NC(=O)[C@H]3CC[C@@H](C(=O)[O-])C3)C=C2)CC1	REAL300004428952	1	55	0.0	-78.95	411.90	8.64	-70.31
CC[NH+]1CCN(CC2=CC=C(NC(=O)C3=CC=CC(CC(=O)[O-])=C3)C=C2)CC1	REAL300004428953	0	55	0.0	-79.68	424.66	9.62	-70.06
CCN1CC[NH+](CC2=CC=C(NC(=O)C3=CC=CC(CC(=O)[O-])=C3)C=C2)CC1	REAL300004428953	1	55	0.0	-79.08	425.91	9.82	-69.26
CC[NH+]1CCN(CC2=CC=C(NC(=O)C3=C(CC(=O)[O-])OC=C3)C=C2)CC1	REAL300004428954	0	52	0.0	-82.47	406.34	8.00	-74.47
CCN1CC[NH+](CC2=CC=C(NC(=O)C3=C(CC(=O)[O-])OC=C3)C=C2)CC1	REAL300004428954	1	52	0.0	-79.58	406.20	7.98	-71.60
CC[NH+]1CCN(CC2=CC=C(NC(=O)C3=C(CC(=O)[O-])OC=C3C)C=C2)CC1	REAL300004428955	0	55	0.0	-69.52	432.87	8.63	-60.89
CCN1CC[NH+](CC2=CC=C(NC(=O)C3=C(CC(=O)[O-])OC=C3C)C=C2)CC1	REAL300004428955	1	55	0.0	-68.24	433.03	8.60	-59.64
CC[NH+]1CCN(CC2=CC=C(NC(=O)C3=CC(C(=O)[O-])=CC=N3)C=C2)CC1	REAL300004428956	0	51	0.0	-72.89	400.67	7.33	-65.56
CCN1CC[NH+](CC2=CC=C(NC(=O)C3=CC(C(=O)[O-])=CC=N3)C=C2)CC1	REAL300004428956	1	51	0.0	-74.86	401.33	7.35	-67.51
CC[NH+]1CCN(CC2=CC=C(NC(=O)C34CC(C(=O)[O-])(C3)C4)C=C2)CC1	REAL300004428957	0	53	0.0	-72.44	406.78	8.61	-63.83
CCN1CC[NH+](CC2=CC=C(NC(=O)C34CC(C(=O)[O-])(C3)C4)C=C2)CC1	REAL300004428957	1	53	0.0	-75.09	407.15	8.62	-66.47
CC[NH+]1CCN(CC2=CC=C(NC(=O)C3(C(=O)[O-])CCC3)C=C2)CC1	REAL300004428958	0	52	0.0	-64.60	389.71	7.97	-56.63
CCN1CC[NH+](CC2=CC=C(NC(=O)C3(C(=O)[O-])CCC3)C=C2)CC1	REAL300004428958	1	52	0.0	-65.83	390.76	8.03	-57.80
CC[NH+]1CCN(CC2=CC=C(NC(=O)C(C)(C)C(=O)[O-])C=C2)CC1	REAL300004428959	0	51	0.0	-78.54	383.28	8.13	-70.41
CCN1CC[NH+](CC2=CC=C(NC(=O)C(C)(C)C(=O)[O-])C=C2)CC1	REAL300004428959	1	51	0.0	-77.64	383.23	8.20	-69.44
CC[NH+]1CCN(CC2=CC=C(NC(=O)CC3CCC(C(=O)[O-])CC3)C=C2)CC1	REAL300004428960	0	61	0.0	-81.34	448.18	9.97	-71.37
CCN1CC[NH+](CC2=CC=C(NC(=O)CC3CCC(C(=O)[O-])CC3)C=C2)CC1	REAL300004428960	1	61	0.0	-79.93	448.55	9.99	-69.94
CC[NH+]1CCN(CC2=CC=C(NC(=O)C34CCC(C(=O)[O-])(CC3)C4)C=C2)CC1	REAL300004428961	0	59	0.0	-79.76	437.44	9.48	-70.28
CCN1CC[NH+](CC2=CC=C(NC(=O)C34CCC(C(=O)[O-])(CC3)C4)C=C2)CC1	REAL300004428961	1	59	0.0	-73.83	437.08	9.45	-64.38
CC[NH+]1CCN(CC2=CC=C(NC(=O)C34CCC(C(=O)[O-])(CC3)CC4)C=C2)CC1	REAL300004428962	0	62	0.0	-74.63	446.68	9.93	-64.70
CCN1CC[NH+](CC2=CC=C(NC(=O)C34CCC(C(=O)[O-])(CC3)CC4)C=C2)CC1	REAL300004428962	1	62	0.0	-76.68	447.33	9.96	-66.72
CC[NH+]1CCN(CC2=CC=C(NC(=O)CC(C)(C)CC(=O)[O-])C=C2)CC1	REAL300004428963	0	57	0.0	-74.79	412.13	8.33	-66.46
CCN1CC[NH+](CC2=CC=C(NC(=O)CC(C)(C)CC(=O)[O-])C=C2)CC1	REAL300004428963	1	57	0.0	-73.11	412.61	8.50	-64.61
CC[NH+]1CCN(CC2=CC=C(NC(=O)CCCC(=O)[O-])C=C2)CC1	REAL300004428964	0	51	0.0	-79.01	389.78	7.51	-71.50
CCN1CC[NH+](CC2=CC=C(NC(=O)CCCC(=O)[O-])C=C2)CC1	REAL300004428964	1	51	0.0	-76.71	390.25	7.68	-69.03
CC[NH+]1CCN(CC2=CC=C(NC(=O)CC(C)CC(=O)[O-])C=C2)CC1	REAL300004428965	0	54	0.0	-77.51	402.38	7.95	-69.56
CCN1CC[NH+](CC2=CC=C(NC(=O)CC(C)CC(=O)[O-])C=C2)CC1	REAL300004428965	1	54	0.0	-76.61	403.13	8.11	-68.50
CC[NH+]1CCN(CC2=CC=C(NC(=O)C3=NOC(C(=O)[O-])=C3)C=C2)CC1	REAL300004428966	0	48	0.0	-65.82	383.96	6.62	-59.20
CCN1CC[NH+](CC2=CC=C(NC(=O)C3=NOC(C(=O)[O-])=C3)C=C2)CC1	REAL300004428966	1	48	0.0	-66.69	384.31	6.64	-60.05
CC[NH+]1CCN(CC2=CC=C(NC(=O)C3(C(=O)[O-])CCCC3)C=C2)CC1	REAL300004428967	0	55	0.0	-66.51	407.55	8.63	-57.88
CCN1CC[NH+](CC2=CC=C(NC(=O)C3(C(=O)[O-])CCCC3)C=C2)CC1	REAL300004428967	1	55	0.0	-67.84	407.90	8.66	-59.18
CC[NH+]1CCN(CC2=CC=C(NC(=O)C3=C(C)OC(C(=O)[O-])=C3)C=C2)CC1	REAL300004428968	0	52	0.0	-69.98	405.34	8.02	-61.96
CCN1CC[NH+](CC2=CC=C(NC(=O)C3=C(C)OC(C(=O)[O-])=C3)C=C2)CC1	REAL300004428968	1	52	0.0	-72.28	406.58	8.22	-64.06
CC[NH+]1CCN(CC2=CC=C(NC(=O)C3=CC(C)=C(C(=O)[O-])O3)C=C2)CC1	REAL300004428969	0	52	0.0	-67.65	407.42	8.03	-59.62
CCN1CC[NH+](CC2=CC=C(NC(=O)C3=CC(C)=C(C(=O)[O-])O3)C=C2)CC1	REAL300004428969	1	52	0.0	-69.74	407.79	8.05	-61.69
CC[NH+]1CCN(CC2=CC=C(NC(=O)CN3C=C(C(=O)[O-])C=N3)C=C2)CC1	REAL300004428970	0	52	0.0	-84.58	410.11	7.19	-77.39
CCN1CC[NH+](CC2=CC=C(NC(=O)CN3C=C(C(=O)[O-])C=N3)C=C2)CC1	REAL300004428970	1	52	0.0	-83.52	410.48	7.21	-76.31
CC[NH+]1CCN(CC2=CC=C(NC(=O)C3=CC=C(C=CC(=O)[O-])O3)C=C2)CC1	REAL300004428971	0	53	0.0	-70.28	422.62	8.63	-61.65
CCN1CC[NH+](CC2=CC=C(NC(=O)C3=CC=C(C=CC(=O)[O-])O3)C=C2)CC1	REAL300004428971	1	53	0.0	-72.36	422.98	8.66	-63.70
CC[NH+]1CCN(CC2=CC=C(NC(=O)C3(C(=O)[O-])CC4(CCC4)C3)C=C2)CC1	REAL300004428972	0	59	0.0	-65.72	439.14	9.79	-55.93
CCN1CC[NH+](CC2=CC=C(NC(=O)C3(C(=O)[O-])CC4(CCC4)C3)C=C2)CC1	REAL300004428972	1	59	0.0	-65.41	434.37	9.71	-55.70
CC[NH+]1CCN(CC2=CC=C(NC(=O)C3=CC=C(OCC(=O)[O-])C=C3)C=C2)CC1	REAL300004428973	0	56	0.0	-72.11	434.08	9.34	-62.77
CCN1CC[NH+](CC2=CC=C(NC(=O)C3=CC=C(OCC(=O)[O-])C=C3)C=C2)CC1	REAL300004428973	1	56	0.0	-75.90	434.48	9.35	-66.55
CC[NH+]1CCN(CC2=CC=C(NC(=O)CCSCC(=O)[O-])C=C2)CC1	REAL300004428974	0	52	0.0	-73.31	412.81	8.09	-65.22
CCN1CC[NH+](CC2=CC=C(NC(=O)CCSCC(=O)[O-])C=C2)CC1	REAL300004428974	1	52	0.0	-72.93	413.28	8.26	-64.67
CC[NH+]1CCN(CC2=CC=C(NC(=O)C3=CC=C(C(=O)[O-])C=N3)C=C2)CC1	REAL300004428975	0	51	0.0	-66.63	400.47	7.32	-59.31
CCN1CC[NH+](CC2=CC=C(NC(=O)C3=CC=C(C(=O)[O-])C=N3)C=C2)CC1	REAL300004428975	1	51	0.0	-69.00	400.84	7.34	-61.66
CC[NH+]1CCN(CC2=CC=C(NC(=O)COCC(=O)[O-])C=C2)CC1	REAL300004428976	0	49	0.0	-81.64	381.91	6.68	-74.96
CCN1CC[NH+](CC2=CC=C(NC(=O)COCC(=O)[O-])C=C2)CC1	REAL300004428976	1	49	0.0	-79.16	382.38	6.83	-72.33
CC[NH+]1CCN(CC2=CC=C(NC(=O)C3=CC(C(=O)[O-])=NN3C)C=C2)CC1	REAL300004428977	0	52	0.0	-79.21	404.13	6.95	-72.26
CCN1CC[NH+](CC2=CC=C(NC(=O)C3=CC(C(=O)[O-])=NN3C)C=C2)CC1	REAL300004428977	1	52	0.0	-76.93	406.15	6.73	-70.20
CC[NH+]1CCN(CC2=CC=C(NC(=O)[C@H]3C[C@@H](C)[C@H](C(=O)[O-])O3)C=C2)CC1	REAL300004428978	0	56	0.0	-82.71	425.67	8.47	-74.24
CCN1CC[NH+](CC2=CC=C(NC(=O)[C@H]3C[C@@H](C)[C@H](C(=O)[O-])O3)C=C2)CC1	REAL300004428978	1	56	0.0	-81.63	425.72	8.49	-73.14
CC[NH+]1CCN(CC2=CC=C(NC(=O)C(C)(C)CCC(=O)[O-])C=C2)CC1	REAL300004428979	0	57	0.0	-80.33	420.98	8.45	-71.88
CCN1CC[NH+](CC2=CC=C(NC(=O)C(C)(C)CCC(=O)[O-])C=C2)CC1	REAL300004428979	1	57	0.0	-77.95	421.44	8.61	-69.34
CC[NH+]1CCN(CC2=CC=C(NC(=O)C3=CC=C(CC(=O)[O-])C=C3)C=C2)CC1	REAL300004428980	0	55	0.0	-70.96	425.26	9.82	-61.14
CCN1CC[NH+](CC2=CC=C(NC(=O)C3=CC=C(CC(=O)[O-])C=C3)C=C2)CC1	REAL300004428980	1	55	0.0	-73.88	425.63	9.85	-64.03
CC[NH+]1CCN(CC2=CC=C(NC(=O)C3=CC=C(C=CC(=O)[O-])C=C3)C=C2)CC1	REAL300004428981	0	56	0.0	-74.08	435.15	10.35	-63.73
CCN1CC[NH+](CC2=CC=C(NC(=O)C3=CC=C(C=CC(=O)[O-])C=C3)C=C2)CC1	REAL300004428981	1	56	0.0	-77.71	435.56	10.35	-67.36
CC[NH+]1CCN(CC2=CC=C(NC(=O)C=CC3=CC(C(=O)[O-])=CO3)C=C2)CC1	REAL300004428982	0	53	0.0	-74.02	422.63	8.55	-65.47
CCN1CC[NH+](CC2=CC=C(NC(=O)C=CC3=CC(C(=O)[O-])=CO3)C=C2)CC1	REAL300004428982	1	53	0.0	-76.35	422.50	8.53	-67.82
CC[NH+]1CCN(CC2=CC=C(NC(=O)C3=CC=CC=C3CCC(=O)[O-])C=C2)CC1	REAL300004428983	0	58	0.0	-83.87	438.27	10.58	-73.29
CCN1CC[NH+](CC2=CC=C(NC(=O)C3=CC=CC=C3CCC(=O)[O-])C=C2)CC1	REAL300004428983	1	58	0.0	-78.58	438.14	10.56	-68.02
CC[NH+]1CCN(CC2=CC=C(NC(=O)C=CC3=CC=C(C(=O)[O-])O3)C=C2)CC1	REAL300004428984	0	53	0.0	-72.62	424.17	8.90	-63.72
CCN1CC[NH+](CC2=CC=C(NC(=O)C=CC3=CC=C(C(=O)[O-])O3)C=C2)CC1	REAL300004428984	1	53	0.0	-74.78	424.06	8.88	-65.90
CC[NH+]1CCN(CC2=CC=C(NC(=O)[C@H]3CC[C@@H](C(=O)[O-])C3)C=C2)CC1	REAL300004428985	0	55	0.0	-75.22	410.99	8.67	-66.55
CCN1CC[NH+](CC2=CC=C(NC(=O)[C@H]3CC[C@@H](C(=O)[O-])C3)C=C2)CC1	REAL300004428985	1	55	0.0	-78.95	411.90	8.64	-70.31
CC[NH+]1CCN(CC2=CC=C(NC(=O)C3=CC=C(C)C(C(=O)[O-])=C3)C=C2)CC1	REAL300004428986	0	55	0.0	-81.86	419.91	9.61	-72.25
CCN1CC[NH+](CC2=CC=C(NC(=O)C3=CC=C(C)C(C(=O)[O-])=C3)C=C2)CC1	REAL300004428986	1	55	0.0	-83.61	419.23	9.60	-74.01
CC[NH+]1CCN(CC2=CC=C(NC(=O)C3=CN=CC(C(=O)[O-])=C3)C=C2)CC1	REAL300004428987	0	51	0.0	-74.51	398.25	7.25	-67.26
CCN1CC[NH+](CC2=CC=C(NC(=O)C3=CN=CC(C(=O)[O-])=C3)C=C2)CC1	REAL300004428987	1	51	0.0	-77.23	398.88	7.25	-69.98
CC[NH+]1CCN(CC2=CC=C(NC(=O)C3=CC(C(=O)[O-])=CN=C3C)C=C2)CC1	REAL300004428988	0	54	0.0	-65.72	415.47	7.96	-57.76
CCN1CC[NH+](CC2=CC=C(NC(=O)C3=CC(C(=O)[O-])=CN=C3C)C=C2)CC1	REAL300004428988	1	54	0.0	-67.49	414.72	7.94	-59.55
CC[NH+]1CCN(CC2=CC=C(NC(=O)CN3C=CC(C(=O)[O-])=N3)C=C2)CC1	REAL300004428989	0	52	0.0	-95.91	409.45	7.21	-88.70
CCN1CC[NH+](CC2=CC=C(NC(=O)CN3C=CC(C(=O)[O-])=N3)C=C2)CC1	REAL300004428989	1	52	0.0	-93.97	409.53	7.24	-86.73
CC[NH+]1CCN(CC2=CC=C(NC(=O)CCCN3C=CC(C(=O)[O-])=N3)C=C2)CC1	REAL300004428990	0	58	0.0	-91.93	452.75	8.59	-83.34
CCN1CC[NH+](CC2=CC=C(NC(=O)CCCN3C=CC(C(=O)[O-])=N3)C=C2)CC1	REAL300004428990	1	58	0.0	-93.52	453.14	8.61	-84.91
CC[NH+]1CCN(CC2=CC=C(NC(=O)[C@H]3CC[C@H]3C(=O)[O-])C=C2)CC1	REAL300004428991	0	52	0.0	-70.86	390.78	7.86	-63.00
CCN1CC[NH+](CC2=CC=C(NC(=O)[C@H]3CC[C@H]3C(=O)[O-])C=C2)CC1	REAL300004428991	1	52	0.0	-69.61	392.19	7.95	-61.66
CC[NH+]1CCN(CC2=CC=C(NC(=O)[C@H]3CC[C@@H](CCC(=O)[O-])O3)C=C2)CC1	REAL300004428992	0	59	0.0	-75.57	446.51	8.77	-66.80
CCN1CC[NH+](CC2=CC=C(NC(=O)[C@H]3CC[C@@H](CCC(=O)[O-])O3)C=C2)CC1	REAL300004428992	1	59	0.0	-82.51	447.58	8.93	-73.58
CC[NH+]1CCN(CC2=CC=C(NC(=O)CC[C@@H]3C[C@H](C(=O)[O-])CO3)C=C2)CC1	REAL300004428993	0	59	0.0	-74.23	446.67	7.87	-66.36
CCN1CC[NH+](CC2=CC=C(NC(=O)CC[C@@H]3C[C@H](C(=O)[O-])CO3)C=C2)CC1	REAL300004428993	1	59	0.0	-76.03	446.25	7.86	-68.17
CC[NH+]1CCN(CC2=CC=C(NC(=O)[C@H]3CC[C@H]3C(=O)[O-])C=C2)CC1	REAL300004428994	0	52	0.0	-70.86	390.78	7.86	-63.00
CCN1CC[NH+](CC2=CC=C(NC(=O)[C@H]3CC[C@H]3C(=O)[O-])C=C2)CC1	REAL300004428994	1	52	0.0	-69.61	392.19	7.95	-61.66
CC[NH+]1CCN(CC2=CC=C(NC(=O)[C@H]3C[C@H]3C(=O)[O-])C=C2)CC1	REAL300004428995	0	49	0.0	-82.42	377.51	7.52	-74.90
CCN1CC[NH+](CC2=CC=C(NC(=O)[C@H]3C[C@H]3C(=O)[O-])C=C2)CC1	REAL300004428995	1	49	0.0	-81.17	375.74	8.44	-72.73
CC[NH+]1CCN(CC2=CC=C(NC(=O)C3=C(C)C=C(C(=O)[O-])O3)C=C2)CC1	REAL300004428996	0	52	0.0	-67.42	407.31	8.13	-59.29
CCN1CC[NH+](CC2=CC=C(NC(=O)C3=C(C)C=C(C(=O)[O-])O3)C=C2)CC1	REAL300004428996	1	52	0.0	-69.63	407.67	8.15	-61.48
CC[NH+]1CCN(CC2=CC=C(NC(=O)[C@@H]3C4C=CC(CC4)[C@@H]3C(=O)[O-])C=C2)CC1	REAL300004428997	0	60	0.0	-65.78	427.00	10.42	-55.36
CCN1CC[NH+](CC2=CC=C(NC(=O)[C@@H]3C4C=CC(CC4)[C@@H]3C(=O)[O-])C=C2)CC1	REAL300004428997	1	60	0.0	-59.92	424.63	10.09	-49.83
CCC(C(=O)[O-])C(=O)NC1=CC=C(CN2CC[NH+](CC)CC2)C=C1	REAL300004428998	0	51	0.0	-66.77	387.65	7.33	-59.44
CCC(C(=O)[O-])C(=O)NC1=CC=C(C[NH+]2CCN(CC)CC2)C=C1	REAL300004428998	1	51	0.0	-65.00	382.85	7.52	-57.48
CC[NH+]1CCN(CC2=CC=C(NC(=O)C(C(=O)[O-])C(C)C)C=C2)CC1	REAL300004428999	0	54	0.0	-65.36	397.93	7.93	-57.43
CCN1CC[NH+](CC2=CC=C(NC(=O)C(C(=O)[O-])C(C)C)C=C2)CC1	REAL300004428999	1	54	0.0	-67.71	404.71	8.08	-59.63
CC[NH+]1CCN(CC2=CC=C(NC(=O)[C@H]3CCCC[C@H]3C(=O)[O-])C=C2)CC1	REAL300004429000	0	58	0.0	-77.82	416.98	9.67	-68.15
CCN1CC[NH+](CC2=CC=C(NC(=O)[C@H]3CCCC[C@H]3C(=O)[O-])C=C2)CC1	REAL300004429000	1	58	0.0	-80.04	418.37	9.38	-70.66
CC[NH+]1CCN(CC2=CC=C(NC(=O)[C@@H]3C[C@H]3C(=O)[O-])C=C2)CC1	REAL300004429002	0	49	0.0	-71.60	380.24	7.60	-64.00
CCN1CC[NH+](CC2=CC=C(NC(=O)[C@@H]3C[C@H]3C(=O)[O-])C=C2)CC1	REAL300004429002	1	49	0.0	-73.82	380.14	7.59	-66.23
CC[NH+]1CCN(CC2=CC=C(NC(=O)C3CC4(CC4C(=O)[O-])C3)C=C2)CC1	REAL300004429003	0	56	0.0	-82.38	421.03	10.10	-72.28
CCN1CC[NH+](CC2=CC=C(NC(=O)C3CC4(CC4C(=O)[O-])C3)C=C2)CC1	REAL300004429003	1	56	0.0	-80.49	421.40	10.12	-70.37
CC[NH+]1CCN(CC2=CC=C(NC(=O)[C@H]3C[C@@H](C(=O)[O-])C3)C=C2)CC1	REAL300004429004	0	52	0.0	-77.26	395.43	8.04	-69.22
CCN1CC[NH+](CC2=CC=C(NC(=O)[C@H]3C[C@@H](C(=O)[O-])C3)C=C2)CC1	REAL300004429004	1	52	0.0	-78.00	395.42	8.00	-70.00
CC[NH+]1CCN(CC2=CC=C(NC(=O)[C@H]3C[C@]3(C(=O)[O-])C(C)C)C=C2)CC1	REAL300004429005	0	58	0.0	-84.17	433.26	10.13	-74.04
CCN1CC[NH+](CC2=CC=C(NC(=O)[C@H]3C[C@]3(C(=O)[O-])C(C)C)C=C2)CC1	REAL300004429005	1	58	0.0	-85.86	431.30	10.06	-75.80
CC[NH+]1CCN(CC2=CC=C(NC(=O)C3=CC(C(=O)[O-])=CC=C3C)C=C2)CC1	REAL300004429006	0	55	0.0	-69.05	419.43	9.77	-59.28
CCN1CC[NH+](CC2=CC=C(NC(=O)C3=CC(C(=O)[O-])=CC=C3C)C=C2)CC1	REAL300004429006	1	55	0.0	-70.45	419.29	9.76	-60.69
CC[NH+]1CCN(CC2=CC=C(NC(=O)C3CC(C)(C(=O)[O-])C3)C=C2)CC1	REAL300004429007	0	55	0.0	-73.32	408.80	8.33	-64.99
CCN1CC[NH+](CC2=CC=C(NC(=O)C3CC(C)(C(=O)[O-])C3)C=C2)CC1	REAL300004429007	1	55	0.0	-74.61	408.67	8.31	-66.30
CC[NH+]1CCN(CC2=CC=C(NC(=O)C3=C(C(=O)[O-])SC=C3)C=C2)CC1	REAL300004429008	0	49	0.0	-86.17	390.39	8.95	-77.22
CCN1CC[NH+](CC2=CC=C(NC(=O)C3=C(C(=O)[O-])SC=C3)C=C2)CC1	REAL300004429008	1	49	0.0	-80.54	390.82	8.92	-71.62
CC[NH+]1CCN(CC2=CC=C(NC(=O)C3=CC(C(=O)[O-])=NN3)C=C2)CC1	REAL300004429009	0	49	0.0	-77.02	387.45	5.52	-71.50
CC[NH+]1CCN(CC2=CC=C(NC(=O)C3=CN=CC(C(=O)[O-])=C3C)C=C2)CC1	REAL300004429010	0	54	0.0	-72.19	408.75	7.82	-64.37
CCN1CC[NH+](CC2=CC=C(NC(=O)C3=CN=CC(C(=O)[O-])=C3C)C=C2)CC1	REAL300004429010	1	54	0.0	-74.81	409.33	7.83	-66.98
CCCC(C(=O)[O-])C(=O)NC1=CC=C(CN2CC[NH+](CC)CC2)C=C1	REAL300004429011	0	54	0.0	-64.34	403.84	8.11	-56.23
CCCC(C(=O)[O-])C(=O)NC1=CC=C(C[NH+]2CCN(CC)CC2)C=C1	REAL300004429011	1	54	0.0	-68.28	409.64	8.28	-60.00
CC[NH+]1CCN(CC2=CC=C(NC(=O)C3=CC=C(C(=O)[O-])C=C3C)C=C2)CC1	REAL300004429012	0	55	0.0	-74.78	419.61	9.77	-65.01
CCN1CC[NH+](CC2=CC=C(NC(=O)C3=CC=C(C(=O)[O-])C=C3C)C=C2)CC1	REAL300004429012	1	55	0.0	-76.36	419.93	9.75	-66.61
CC[NH+]1CCN(CC2=CC=C(NC(=O)C3CC4(CC(C(=O)[O-])C4)C3)C=C2)CC1	REAL300004429013	0	59	0.0	-75.78	444.04	9.91	-65.87
CCN1CC[NH+](CC2=CC=C(NC(=O)C3CC4(CC(C(=O)[O-])C4)C3)C=C2)CC1	REAL300004429013	1	59	0.0	-77.54	444.41	9.93	-67.61
CC[NH+]1CCN(CC2=CC=C(NC(=O)C3=CC(OC)=CC(C(=O)[O-])=N3)C=C2)CC1	REAL300004429014	0	55	0.0	-67.36	431.72	6.68	-60.68
CCN1CC[NH+](CC2=CC=C(NC(=O)C3=CC(OC)=CC(C(=O)[O-])=N3)C=C2)CC1	REAL300004429014	1	55	0.0	-68.76	431.58	6.66	-62.10
CC[NH+]1CCN(CC2=CC=C(NC(=O)C3=CC=C(C(=O)[O-])N3C)C=C2)CC1	REAL300004429015	0	53	0.0	-70.20	403.66	8.45	-61.75
CCN1CC[NH+](CC2=CC=C(NC(=O)C3=CC=C(C(=O)[O-])N3C)C=C2)CC1	REAL300004429015	1	53	0.0	-75.39	406.36	8.29	-67.10
CC[NH+]1CCN(CC2=CC=C(NC(=O)C3(C(=O)[O-])CC=CC3)C=C2)CC1	REAL300004429016	0	53	0.0	-66.23	399.31	8.52	-57.71
CCN1CC[NH+](CC2=CC=C(NC(=O)C3(C(=O)[O-])CC=CC3)C=C2)CC1	REAL300004429016	1	53	0.0	-65.57	400.15	8.55	-57.02
CC[NH+]1CCN(CC2=CC=C(NC(=O)C3=CC=C(CCC(=O)[O-])C=C3)C=C2)CC1	REAL300004429017	0	58	0.0	-71.71	446.66	10.63	-61.08
CCN1CC[NH+](CC2=CC=C(NC(=O)C3=CC=C(CCC(=O)[O-])C=C3)C=C2)CC1	REAL300004429017	1	58	0.0	-75.31	447.03	10.65	-64.66
CC[NH+]1CCN(CC2=CC=C(NC(=O)C3=NNC(C)=C3C(=O)[O-])C=C2)CC1	REAL300004429018	0	52	0.0	-83.78	401.26	6.89	-76.89
CC[NH+]1CCN(CC2=CC=C(NC(=O)CC3(CC(=O)[O-])CC3)C=C2)CC1	REAL300004429019	0	55	0.0	-67.38	413.53	8.62	-58.76
CCN1CC[NH+](CC2=CC=C(NC(=O)CC3(CC(=O)[O-])CC3)C=C2)CC1	REAL300004429019	1	55	0.0	-69.16	414.79	8.82	-60.34
CC[NH+]1CCN(CC2=CC=C(NC(=O)C3=CSC(C(=O)[O-])=N3)C=C2)CC1	REAL300004429020	0	48	0.0	-66.34	392.74	6.19	-60.15
CCN1CC[NH+](CC2=CC=C(NC(=O)C3=CSC(C(=O)[O-])=N3)C=C2)CC1	REAL300004429020	1	48	0.0	-67.88	393.41	6.21	-61.67
CC[NH+]1CCN(CC2=CC=C(NC(=O)C(OC)C(=O)[O-])C=C2)CC1	REAL300004429021	0	49	0.0	-69.45	379.30	6.53	-62.92
CCN1CC[NH+](CC2=CC=C(NC(=O)C(OC)C(=O)[O-])C=C2)CC1	REAL300004429021	1	49	0.0	-69.62	379.27	6.66	-62.96
CC[NH+]1CCN(CC2=CC=C(NC(=O)[C@@]3(C)C[C@H]3C(=O)[O-])C=C2)CC1	REAL300004429022	0	52	0.0	-88.39	392.86	8.94	-79.45
CCN1CC[NH+](CC2=CC=C(NC(=O)[C@@]3(C)C[C@H]3C(=O)[O-])C=C2)CC1	REAL300004429022	1	52	0.0	-83.59	393.71	9.02	-74.57
CC[NH+]1CCN(CC2=CC=C(NC(=O)C3=C(C)SC(C(=O)[O-])=C3)C=C2)CC1	REAL300004429023	0	52	0.0	-68.67	414.02	8.96	-59.71
CCN1CC[NH+](CC2=CC=C(NC(=O)C3=C(C)SC(C(=O)[O-])=C3)C=C2)CC1	REAL300004429023	1	52	0.0	-70.34	412.70	8.93	-61.41
CC[NH+]1CCN(CC2=CC=C(NC(=O)C3=C(F)C=CC(C(=O)[O-])=C3C)C=C2)CC1	REAL300004429024	0	55	0.0	-69.64	430.31	9.44	-60.20
CCN1CC[NH+](CC2=CC=C(NC(=O)C3=C(F)C=CC(C(=O)[O-])=C3C)C=C2)CC1	REAL300004429024	1	55	0.0	-71.69	431.71	9.46	-62.23
CC[NH+]1CCN(CC2=CC=C(NC(=O)CCC3=CC=CN=C3C(=O)[O-])C=C2)CC1	REAL300004429025	0	57	0.0	-79.36	436.14	8.50	-70.86
CCN1CC[NH+](CC2=CC=C(NC(=O)CCC3=CC=CN=C3C(=O)[O-])C=C2)CC1	REAL300004429025	1	57	0.0	-78.78	436.50	8.52	-70.26
CC[NH+]1CCN(CC2=CC=C(NC(=O)C34CC(C(=O)[O-])(C3)CO4)C=C2)CC1	REAL300004429026	0	54	0.0	-68.62	413.52	6.67	-61.95
CCN1CC[NH+](CC2=CC=C(NC(=O)C34CC(C(=O)[O-])(C3)CO4)C=C2)CC1	REAL300004429026	1	54	0.0	-70.26	413.51	6.66	-63.60
CC[NH+]1CCN(CC2=CC=C(NC(=O)C(C)C(=O)[O-])C=C2)CC1	REAL300004429027	0	48	0.0	-75.93	363.52	7.42	-68.51
CCN1CC[NH+](CC2=CC=C(NC(=O)C(C)C(=O)[O-])C=C2)CC1	REAL300004429027	1	48	0.0	-76.09	364.77	7.63	-68.46
CC[NH+]1CCN(CC2=CC=C(NC(=O)/C=C/C3=CC=C(C(=O)[O-])C=C3)C=C2)CC1	REAL300004429028	0	56	0.0	-77.62	437.58	10.24	-67.38
CCN1CC[NH+](CC2=CC=C(NC(=O)/C=C/C3=CC=C(C(=O)[O-])C=C3)C=C2)CC1	REAL300004429028	1	56	0.0	-80.02	437.94	10.26	-69.76
CC[NH+]1CCN(CC2=CC=C(NC(=O)C3(C(=O)[O-])CC3C)C=C2)CC1	REAL300004429029	0	52	0.0	-63.63	392.16	8.13	-55.50
CCN1CC[NH+](CC2=CC=C(NC(=O)C3(C(=O)[O-])CC3C)C=C2)CC1	REAL300004429029	1	52	0.0	-64.03	389.86	8.32	-55.71
CC[NH+]1CCN(CC2=CC=C(NC(=O)C3(C(=O)[O-])CC4(CCC4)C3)C=C2)CC1	REAL300004429030	0	59	0.0	-65.72	439.14	9.79	-55.93
CCN1CC[NH+](CC2=CC=C(NC(=O)C3(C(=O)[O-])CC4(CCC4)C3)C=C2)CC1	REAL300004429030	1	59	0.0	-65.41	434.37	9.71	-55.70
CC[NH+]1CCN(CC2=CC=C(NC(=O)C3=C(C(=O)[O-])C=NN3C)C=C2)CC1	REAL300004429031	0	52	0.0	-75.09	408.34	6.29	-68.80
CCN1CC[NH+](CC2=CC=C(NC(=O)C3=C(C(=O)[O-])C=NN3C)C=C2)CC1	REAL300004429031	1	52	0.0	-72.55	409.58	6.50	-66.05
CC[NH+]1CCN(CC2=CC=C(NC(=O)C3=CC4=C(N3)C(C(=O)[O-])=CO4)C=C2)CC1	REAL300004429032	0	53	0.0	-69.77	420.10	7.25	-62.52
CC[NH+]1CCN(CC2=CC=C(NC(=O)C3=CC=CC(C(=O)[O-])=C3C)C=C2)CC1	REAL300004429033	0	55	0.0	-81.43	413.45	9.59	-71.84
CCN1CC[NH+](CC2=CC=C(NC(=O)C3=CC=CC(C(=O)[O-])=C3C)C=C2)CC1	REAL300004429033	1	55	0.0	-81.02	413.82	9.62	-71.40
CC[NH+]1CCN(CC2=CC=C(NC(=O)C=CC3=CC=C(C(=O)[O-])N=C3)C=C2)CC1	REAL300004429034	0	55	0.0	-79.42	433.36	8.46	-70.96
CCN1CC[NH+](CC2=CC=C(NC(=O)C=CC3=CC=C(C(=O)[O-])N=C3)C=C2)CC1	REAL300004429034	1	55	0.0	-81.81	433.72	8.49	-73.32
C=C1CCC1(C(=O)[O-])C(=O)NC1=CC=C(CN2CC[NH+](CC)CC2)C=C1	REAL300004429035	0	53	0.0	-65.97	403.04	8.47	-57.50
C=C1CCC1(C(=O)[O-])C(=O)NC1=CC=C(C[NH+]2CCN(CC)CC2)C=C1	REAL300004429035	1	53	0.0	-66.35	403.81	8.54	-57.81
CC[NH+]1CCN(CC2=CC=C(NC(=O)C3=CC(C(=O)[O-])=CS3)C=C2)CC1	REAL300004429036	0	49	0.0	-77.59	396.79	8.11	-69.48
CCN1CC[NH+](CC2=CC=C(NC(=O)C3=CC(C(=O)[O-])=CS3)C=C2)CC1	REAL300004429036	1	49	0.0	-80.03	396.66	8.09	-71.94
CC[NH+]1CCN(CC2=CC=C(NC(=O)[C@@H]3[C@H]4CC[C@H](O4)[C@@H]3C(=O)[O-])C=C2)CC1	REAL300004429037	0	57	0.0	-72.76	421.93	7.39	-65.37
CCN1CC[NH+](CC2=CC=C(NC(=O)[C@@H]3[C@H]4CC[C@H](O4)[C@@H]3C(=O)[O-])C=C2)CC1	REAL300004429037	1	57	0.0	-76.02	422.52	7.28	-68.74
CC[NH+]1CCN(CC2=CC=C(NC(=O)[C@@]3(C(C)C)C[C@H]3C(=O)[O-])C=C2)CC1	REAL300004429038	0	58	0.0	-82.31	433.12	9.10	-73.21
CCN1CC[NH+](CC2=CC=C(NC(=O)[C@@]3(C(C)C)C[C@H]3C(=O)[O-])C=C2)CC1	REAL300004429038	1	58	0.0	-80.77	432.51	9.15	-71.62
CC[NH+]1CCN(CC2=CC=C(NC(=O)CC3=CC=C(C(=O)[O-])C=C3C)C=C2)CC1	REAL300004429039	0	58	0.0	-83.92	444.96	10.23	-73.69
CCN1CC[NH+](CC2=CC=C(NC(=O)CC3=CC=C(C(=O)[O-])C=C3C)C=C2)CC1	REAL300004429039	1	58	0.0	-85.85	445.09	10.21	-75.64
CC[NH+]1CCN(CC2=CC=C(NC(=O)CC3=CC(C(=O)[O-])=CS3)C=C2)CC1	REAL300004429040	0	52	0.0	-81.80	419.30	8.87	-72.93
CCN1CC[NH+](CC2=CC=C(NC(=O)CC3=CC(C(=O)[O-])=CS3)C=C2)CC1	REAL300004429040	1	52	0.0	-82.27	419.67	8.89	-73.38
CC[NH+]1CCN(CC2=CC=C(NC(=O)CC3=CC=C(C(=O)[O-])C(F)=C3)C=C2)CC1	REAL300004429041	0	55	0.0	-85.83	432.30	9.75	-76.08
CCN1CC[NH+](CC2=CC=C(NC(=O)CC3=CC=C(C(=O)[O-])C(F)=C3)C=C2)CC1	REAL300004429041	1	55	0.0	-87.35	432.66	9.77	-77.58
CC[NH+]1CCN(CC2=CC=C(NC(=O)[C@H]3[C@@H](C(=O)[O-])C3(C)C)C=C2)CC1	REAL300004429042	0	55	0.0	-76.10	409.73	8.59	-67.51
CCN1CC[NH+](CC2=CC=C(NC(=O)[C@H]3[C@@H](C(=O)[O-])C3(C)C)C=C2)CC1	REAL300004429042	1	55	0.0	-69.25	410.18	8.62	-60.63
CC[NH+]1CCN(CC2=CC=C(NC(=O)C34CCC(C(=O)[O-])(CC3)CC4)C=C2)CC1	REAL300004429043	0	62	0.0	-74.63	446.68	9.93	-64.70
CCN1CC[NH+](CC2=CC=C(NC(=O)C34CCC(C(=O)[O-])(CC3)CC4)C=C2)CC1	REAL300004429043	1	62	0.0	-76.68	447.33	9.96	-66.72
CC[NH+]1CCN(CC2=CC=C(CNC(=O)C3=CC=C(C(=O)[O-])C=C3)C=C2)CC1	REAL300004429044	0	55	0.0	-71.84	429.18	9.17	-62.67
CCN1CC[NH+](CC2=CC=C(CNC(=O)C3=CC=C(C(=O)[O-])C=C3)C=C2)CC1	REAL300004429044	1	55	0.0	-76.21	429.54	9.19	-67.02
CC[NH+]1CCN(CC2=CC=C(CNC(=O)C3=CC=CC(C(=O)[O-])=C3)C=C2)CC1	REAL300004429045	0	55	0.0	-83.34	429.69	9.20	-74.14
CCN1CC[NH+](CC2=CC=C(CNC(=O)C3=CC=CC(C(=O)[O-])=C3)C=C2)CC1	REAL300004429045	1	55	0.0	-87.49	429.55	9.19	-78.30
CC[NH+]1CCN(CC2=CC=C(CNC(=O)C3=CC=C(C(=O)[O-])S3)C=C2)CC1	REAL300004429046	0	52	0.0	-68.75	423.98	8.37	-60.38
CCN1CC[NH+](CC2=CC=C(CNC(=O)C3=CC=C(C(=O)[O-])S3)C=C2)CC1	REAL300004429046	1	52	0.0	-70.27	423.84	8.35	-61.92
CC[NH+]1CCN(CC2=CC=C(CNC(=O)C3=CC=CC(C(=O)[O-])=N3)C=C2)CC1	REAL300004429047	0	54	0.0	-68.53	427.80	7.48	-61.05
CCN1CC[NH+](CC2=CC=C(CNC(=O)C3=CC=CC(C(=O)[O-])=N3)C=C2)CC1	REAL300004429047	1	54	0.0	-66.72	427.66	7.46	-59.26
CC[NH+]1CCN(CC2=CC=C(CNC(=O)C3=CC=NC(C(=O)[O-])=C3)C=C2)CC1	REAL300004429048	0	54	0.0	-84.65	425.77	7.45	-77.20
CCN1CC[NH+](CC2=CC=C(CNC(=O)C3=CC=NC(C(=O)[O-])=C3)C=C2)CC1	REAL300004429048	1	54	0.0	-88.92	425.63	7.43	-81.49
CC[NH+]1CCN(CC2=CC=C(CNC(=O)C3=CC=C(C(=O)[O-])O3)C=C2)CC1	REAL300004429049	0	52	0.0	-66.14	416.12	7.60	-58.54
CCN1CC[NH+](CC2=CC=C(CNC(=O)C3=CC=C(C(=O)[O-])O3)C=C2)CC1	REAL300004429049	1	52	0.0	-66.29	415.98	7.58	-58.71
CC[NH+]1CCN(CC2=CC=C(CNC(=O)CC3=CC=CC(C(=O)[O-])=C3)C=C2)CC1	REAL300004429050	0	58	0.0	-83.73	453.85	9.84	-73.89
CCN1CC[NH+](CC2=CC=C(CNC(=O)CC3=CC=CC(C(=O)[O-])=C3)C=C2)CC1	REAL300004429050	1	58	0.0	-87.39	454.22	9.86	-77.53
CC[NH+]1CCN(CC2=CC=C(CNC(=O)C3(C(=O)[O-])CC3)C=C2)CC1	REAL300004429051	0	52	0.0	-63.55	400.34	7.80	-55.75
CCN1CC[NH+](CC2=CC=C(CNC(=O)C3(C(=O)[O-])CC3)C=C2)CC1	REAL300004429051	1	52	0.0	-63.79	402.20	7.69	-56.10
CC[NH+]1CCN(CC2=CC=C(CNC(=O)C3(C(=O)[O-])CC3)C=C2)CC1	REAL300004429052	0	52	0.0	-63.55	400.34	7.80	-55.75
CCN1CC[NH+](CC2=CC=C(CNC(=O)C3(C(=O)[O-])CC3)C=C2)CC1	REAL300004429052	1	52	0.0	-63.79	402.20	7.69	-56.10
CC[NH+]1CCN(CC2=CC=C(CNC(=O)C3CCCC(C(=O)[O-])C3)C=C2)CC1	REAL300004429053	0	61	0.0	-84.05	448.77	9.23	-74.82
CCN1CC[NH+](CC2=CC=C(CNC(=O)C3CCCC(C(=O)[O-])C3)C=C2)CC1	REAL300004429053	1	61	0.0	-85.68	455.66	9.43	-76.25
CC[NH+]1CCN(CC2=CC=C(CNC(=O)C3=CC=C(C(=O)[O-])N=C3)C=C2)CC1	REAL300004429054	0	54	0.0	-73.74	425.56	7.43	-66.31
CCN1CC[NH+](CC2=CC=C(CNC(=O)C3=CC=C(C(=O)[O-])N=C3)C=C2)CC1	REAL300004429054	1	54	0.0	-75.85	425.42	7.42	-68.43
CC[NH+]1CCN(CC2=CC=C(CNC(=O)C3=CC=C(C(=O)[O-])C=N3)C=C2)CC1	REAL300004429055	0	54	0.0	-66.57	427.09	7.47	-59.10
CCN1CC[NH+](CC2=CC=C(CNC(=O)C3=CC=C(C(=O)[O-])C=N3)C=C2)CC1	REAL300004429055	1	54	0.0	-68.06	426.95	7.45	-60.61
CC[NH+]1CCN(CC2=CC=C(CNC(=O)CC(C)(C)CC(=O)[O-])C=C2)CC1	REAL300004429056	0	60	0.0	-74.29	438.34	8.60	-65.69
CCN1CC[NH+](CC2=CC=C(CNC(=O)CC(C)(C)CC(=O)[O-])C=C2)CC1	REAL300004429056	1	60	0.0	-77.83	438.71	8.62	-69.21
CC[NH+]1CCN(CC2=CC=C(CNC(=O)C3=CC=C(C(=O)[O-])C=C3F)C=C2)CC1	REAL300004429057	0	55	0.0	-73.27	434.20	9.28	-63.99
CCN1CC[NH+](CC2=CC=C(CNC(=O)C3=CC=C(C(=O)[O-])C=C3F)C=C2)CC1	REAL300004429057	1	55	0.0	-76.50	434.07	9.26	-67.24
CC[NH+]1CCN(CC2=CC=C(CNC(=O)C3=CN=C(C(=O)[O-])C=N3)C=C2)CC1	REAL300004429058	0	53	0.0	-68.22	422.67	5.61	-62.61
CCN1CC[NH+](CC2=CC=C(CNC(=O)C3=CN=C(C(=O)[O-])C=N3)C=C2)CC1	REAL300004429058	1	53	0.0	-70.08	422.53	5.59	-64.49
CC[NH+]1CCN(CC2=CC=C(CNC(=O)[C@H]3CC[C@H](C(=O)[O-])CC3)C=C2)CC1	REAL300004429059	0	61	0.0	-73.97	455.80	9.44	-64.53
CCN1CC[NH+](CC2=CC=C(CNC(=O)[C@H]3CC[C@H](C(=O)[O-])CC3)C=C2)CC1	REAL300004429059	1	61	0.0	-76.93	455.68	9.43	-67.50
CC[NH+]1CCN(CC2=CC=C(CNC(=O)C3CCC(C(=O)[O-])CC3)C=C2)CC1	REAL300004429060	0	61	0.0	-83.67	447.45	9.22	-74.45
CCN1CC[NH+](CC2=CC=C(CNC(=O)C3CCC(C(=O)[O-])CC3)C=C2)CC1	REAL300004429060	1	61	0.0	-84.57	449.14	9.27	-75.30
CC[NH+]1CCN(CC2=CC=C(CNC(=O)CC3=CC=C(C(=O)[O-])C=C3)C=C2)CC1	REAL300004429061	0	58	0.0	-84.58	453.85	9.85	-74.73
CCN1CC[NH+](CC2=CC=C(CNC(=O)CC3=CC=C(C(=O)[O-])C=C3)C=C2)CC1	REAL300004429061	1	58	0.0	-88.39	454.21	9.87	-78.52
CC[NH+]1CCN(CC2=CC=C(CNC(=O)CN3C=C(C(=O)[O-])N=N3)C=C2)CC1	REAL300004429062	0	54	0.0	-88.06	431.00	5.82	-82.24
CCN1CC[NH+](CC2=CC=C(CNC(=O)CN3C=C(C(=O)[O-])N=N3)C=C2)CC1	REAL300004429062	1	54	0.0	-90.32	431.37	5.85	-84.47
CC[NH+]1CCN(CC2=CC=C(CNC(=O)C3=CC=C(C(=O)[O-])C(C)=N3)C=C2)CC1	REAL300004429063	0	57	0.0	-66.37	443.35	7.98	-58.39
CCN1CC[NH+](CC2=CC=C(CNC(=O)C3=CC=C(C(=O)[O-])C(C)=N3)C=C2)CC1	REAL300004429063	1	57	0.0	-68.15	443.21	7.97	-60.18
CC[NH+]1CCN(CC2=CC=C(CNC(=O)C3=CC=C(C(=O)[O-])C=C3)C=C2)CC1	REAL300004429064	0	55	0.0	-71.84	429.18	9.17	-62.67
CCN1CC[NH+](CC2=CC=C(CNC(=O)C3=CC=C(C(=O)[O-])C=C3)C=C2)CC1	REAL300004429064	1	55	0.0	-76.21	429.54	9.19	-67.02
CC[NH+]1CCN(CC2=CC=C(CNC(=O)[C@H]3CC[C@@H](C(=O)[O-])C3)C=C2)CC1	REAL300004429065	0	58	0.0	-80.82	437.64	8.73	-72.09
CCN1CC[NH+](CC2=CC=C(CNC(=O)[C@H]3CC[C@@H](C(=O)[O-])C3)C=C2)CC1	REAL300004429065	1	58	0.0	-83.91	436.84	8.61	-75.30
CC[NH+]1CCN(CC2=CC=C(CNC(=O)C3=CC=CC(CC(=O)[O-])=C3)C=C2)CC1	REAL300004429066	0	58	0.0	-78.22	451.87	9.97	-68.25
CCN1CC[NH+](CC2=CC=C(CNC(=O)C3=CC=CC(CC(=O)[O-])=C3)C=C2)CC1	REAL300004429066	1	58	0.0	-82.01	450.23	9.75	-72.26
CC[NH+]1CCN(CC2=CC=C(CNC(=O)C3=C(CC(=O)[O-])OC=C3)C=C2)CC1	REAL300004429067	0	55	0.0	-80.35	432.12	8.11	-72.24
CCN1CC[NH+](CC2=CC=C(CNC(=O)C3=C(CC(=O)[O-])OC=C3)C=C2)CC1	REAL300004429067	1	55	0.0	-83.82	431.98	8.09	-75.73
CC[NH+]1CCN(CC2=CC=C(CNC(=O)C3=C(CC(=O)[O-])OC=C3C)C=C2)CC1	REAL300004429068	0	58	0.0	-80.72	458.97	8.74	-71.98
CCN1CC[NH+](CC2=CC=C(CNC(=O)C3=C(CC(=O)[O-])OC=C3C)C=C2)CC1	REAL300004429068	1	58	0.0	-82.47	458.84	8.72	-73.75
CC[NH+]1CCN(CC2=CC=C(CNC(=O)C3=CC(C(=O)[O-])=CC=N3)C=C2)CC1	REAL300004429069	0	54	0.0	-74.34	427.28	7.49	-66.85
CCN1CC[NH+](CC2=CC=C(CNC(=O)C3=CC(C(=O)[O-])=CC=N3)C=C2)CC1	REAL300004429069	1	54	0.0	-77.26	427.14	7.47	-69.79
CC[NH+]1CCN(CC2=CC=C(CNC(=O)C34CC(C(=O)[O-])(C3)C4)C=C2)CC1	REAL300004429070	0	56	0.0	-72.55	432.42	8.74	-63.81
CCN1CC[NH+](CC2=CC=C(CNC(=O)C34CC(C(=O)[O-])(C3)C4)C=C2)CC1	REAL300004429070	1	56	0.0	-74.83	432.79	8.77	-66.06
CC[NH+]1CCN(CC2=CC=C(CNC(=O)C3(C(=O)[O-])CCC3)C=C2)CC1	REAL300004429071	0	55	0.0	-66.78	416.00	8.15	-58.63
CCN1CC[NH+](CC2=CC=C(CNC(=O)C3(C(=O)[O-])CCC3)C=C2)CC1	REAL300004429071	1	55	0.0	-64.37	416.35	8.18	-56.19
CC[NH+]1CCN(CC2=CC=C(CNC(=O)C(C)(C)C(=O)[O-])C=C2)CC1	REAL300004429072	0	54	0.0	-80.42	409.07	8.36	-72.06
CCN1CC[NH+](CC2=CC=C(CNC(=O)C(C)(C)C(=O)[O-])C=C2)CC1	REAL300004429072	1	54	0.0	-84.28	409.31	8.44	-75.84
CC[NH+]1CCN(CC2=CC=C(CNC(=O)C34CCC(C(=O)[O-])(CC3)C4)C=C2)CC1	REAL300004429073	0	62	0.0	-80.89	463.78	9.60	-71.29
CCN1CC[NH+](CC2=CC=C(CNC(=O)C34CCC(C(=O)[O-])(CC3)C4)C=C2)CC1	REAL300004429073	1	62	0.0	-84.70	463.51	9.57	-75.13
CC[NH+]1CCN(CC2=CC=C(CNC(=O)CC(C)(C)CC(=O)[O-])C=C2)CC1	REAL300004429074	0	60	0.0	-74.29	438.34	8.60	-65.69
CCN1CC[NH+](CC2=CC=C(CNC(=O)CC(C)(C)CC(=O)[O-])C=C2)CC1	REAL300004429074	1	60	0.0	-77.83	438.71	8.62	-69.21
CC[NH+]1CCN(CC2=CC=C(CNC(=O)CCCC(=O)[O-])C=C2)CC1	REAL300004429075	0	54	0.0	-78.06	415.99	7.77	-70.29
CCN1CC[NH+](CC2=CC=C(CNC(=O)CCCC(=O)[O-])C=C2)CC1	REAL300004429075	1	54	0.0	-81.87	416.35	7.80	-74.07
CC[NH+]1CCN(CC2=CC=C(CNC(=O)CC(C)CC(=O)[O-])C=C2)CC1	REAL300004429076	0	57	0.0	-76.67	428.59	8.22	-68.45
CCN1CC[NH+](CC2=CC=C(CNC(=O)CC(C)CC(=O)[O-])C=C2)CC1	REAL300004429076	1	57	0.0	-80.42	428.96	8.24	-72.18
CC[NH+]1CCN(CC2=CC=C(CNC(=O)C3=NOC(C(=O)[O-])=C3)C=C2)CC1	REAL300004429077	0	51	0.0	-64.77	410.55	6.77	-58.00
CCN1CC[NH+](CC2=CC=C(CNC(=O)C3=NOC(C(=O)[O-])=C3)C=C2)CC1	REAL300004429077	1	51	0.0	-66.80	410.42	6.75	-60.05
CC[NH+]1CCN(CC2=CC=C(CNC(=O)C3(C(=O)[O-])CCCC3)C=C2)CC1	REAL300004429078	0	58	0.0	-69.22	433.34	8.84	-60.38
CCN1CC[NH+](CC2=CC=C(CNC(=O)C3(C(=O)[O-])CCCC3)C=C2)CC1	REAL300004429078	1	58	0.0	-67.37	433.71	8.86	-58.51
CC[NH+]1CCN(CC2=CC=C(CNC(=O)C3=C(C)OC(C(=O)[O-])=C3)C=C2)CC1	REAL300004429079	0	55	0.0	-69.61	432.82	8.36	-61.25
CCN1CC[NH+](CC2=CC=C(CNC(=O)C3=C(C)OC(C(=O)[O-])=C3)C=C2)CC1	REAL300004429079	1	55	0.0	-70.33	432.68	8.34	-61.99
CC[NH+]1CCN(CC2=CC=C(CNC(=O)C3=CC(C)=C(C(=O)[O-])O3)C=C2)CC1	REAL300004429080	0	55	0.0	-66.67	434.03	8.18	-58.49
CCN1CC[NH+](CC2=CC=C(CNC(=O)C3=CC(C)=C(C(=O)[O-])O3)C=C2)CC1	REAL300004429080	1	55	0.0	-66.71	433.90	8.16	-58.55
CC[NH+]1CCN(CC2=CC=C(CNC(=O)CN3C=C(C(=O)[O-])C=N3)C=C2)CC1	REAL300004429081	0	55	0.0	-84.30	435.92	7.31	-76.99
CCN1CC[NH+](CC2=CC=C(CNC(=O)CN3C=C(C(=O)[O-])C=N3)C=C2)CC1	REAL300004429081	1	55	0.0	-86.69	436.29	7.33	-79.36
CC[NH+]1CCN(CC2=CC=C(CNC(=O)C3=CC=C(C=CC(=O)[O-])O3)C=C2)CC1	REAL300004429082	0	56	0.0	-68.72	449.24	8.79	-59.93
CCN1CC[NH+](CC2=CC=C(CNC(=O)C3=CC=C(C=CC(=O)[O-])O3)C=C2)CC1	REAL300004429082	1	56	0.0	-68.46	449.10	8.77	-59.69
CC[NH+]1CCN(CC2=CC=C(CNC(=O)C3(C(=O)[O-])CC4(CCC4)C3)C=C2)CC1	REAL300004429083	0	62	0.0	-66.82	460.32	9.86	-56.96
CCN1CC[NH+](CC2=CC=C(CNC(=O)C3(C(=O)[O-])CC4(CCC4)C3)C=C2)CC1	REAL300004429083	1	62	0.0	-65.46	460.68	9.89	-55.57
CC[NH+]1CCN(CC2=CC=C(CNC(=O)CCSCC(=O)[O-])C=C2)CC1	REAL300004429084	0	55	0.0	-72.60	439.02	8.36	-64.24
CCN1CC[NH+](CC2=CC=C(CNC(=O)CCSCC(=O)[O-])C=C2)CC1	REAL300004429084	1	55	0.0	-75.48	439.38	8.38	-67.10
CC[NH+]1CCN(CC2=CC=C(CNC(=O)C3=CC=C(C(=O)[O-])C=N3)C=C2)CC1	REAL300004429085	0	54	0.0	-66.57	427.09	7.47	-59.10
CCN1CC[NH+](CC2=CC=C(CNC(=O)C3=CC=C(C(=O)[O-])C=N3)C=C2)CC1	REAL300004429085	1	54	0.0	-68.06	426.95	7.45	-60.61
CC[NH+]1CCN(CC2=CC=C(CNC(=O)COCC(=O)[O-])C=C2)CC1	REAL300004429086	0	52	0.0	-80.41	408.12	7.02	-73.39
CCN1CC[NH+](CC2=CC=C(CNC(=O)COCC(=O)[O-])C=C2)CC1	REAL300004429086	1	52	0.0	-84.28	408.48	7.05	-77.23
CC[NH+]1CCN(CC2=CC=C(CNC(=O)C3=CC(C(=O)[O-])=NN3C)C=C2)CC1	REAL300004429087	0	55	0.0	-73.45	431.63	6.87	-66.58
CCN1CC[NH+](CC2=CC=C(CNC(=O)C3=CC(C(=O)[O-])=NN3C)C=C2)CC1	REAL300004429087	1	55	0.0	-74.44	431.50	6.85	-67.59
CC[NH+]1CCN(CC2=CC=C(CNC(=O)[C@H]3C[C@@H](C)[C@H](C(=O)[O-])O3)C=C2)CC1	REAL300004429088	0	59	0.0	-80.68	452.01	8.72	-71.96
CCN1CC[NH+](CC2=CC=C(CNC(=O)[C@H]3C[C@@H](C)[C@H](C(=O)[O-])O3)C=C2)CC1	REAL300004429088	1	59	0.0	-84.14	451.50	8.64	-75.50
CC[NH+]1CCN(CC2=CC=C(CNC(=O)C(C)(C)CCC(=O)[O-])C=C2)CC1	REAL300004429089	0	60	0.0	-79.36	447.15	8.71	-70.65
CCN1CC[NH+](CC2=CC=C(CNC(=O)C(C)(C)CCC(=O)[O-])C=C2)CC1	REAL300004429089	1	60	0.0	-83.94	447.52	8.74	-75.20
CC[NH+]1CCN(CC2=CC=C(CNC(=O)C3=CC=C(CC(=O)[O-])C=C3)C=C2)CC1	REAL300004429090	0	58	0.0	-71.24	451.36	9.94	-61.30
CCN1CC[NH+](CC2=CC=C(CNC(=O)C3=CC=C(CC(=O)[O-])C=C3)C=C2)CC1	REAL300004429090	1	58	0.0	-74.69	451.73	9.96	-64.73
CC[NH+]1CCN(CC2=CC=C(CNC(=O)C=CC3=CC(C(=O)[O-])=CO3)C=C2)CC1	REAL300004429091	0	56	0.0	-74.93	448.25	8.60	-66.33
CCN1CC[NH+](CC2=CC=C(CNC(=O)C=CC3=CC(C(=O)[O-])=CO3)C=C2)CC1	REAL300004429091	1	56	0.0	-77.78	448.62	8.62	-69.16
CC[NH+]1CCN(CC2=CC=C(CNC(=O)C=CC3=CC=C(C(=O)[O-])O3)C=C2)CC1	REAL300004429092	0	56	0.0	-72.26	449.79	8.97	-63.29
CCN1CC[NH+](CC2=CC=C(CNC(=O)C=CC3=CC=C(C(=O)[O-])O3)C=C2)CC1	REAL300004429092	1	56	0.0	-73.55	450.15	9.00	-64.55
CC[NH+]1CCN(CC2=CC=C(CNC(=O)[C@H]3CC[C@@H](C(=O)[O-])C3)C=C2)CC1	REAL300004429093	0	58	0.0	-80.82	437.64	8.73	-72.09
CCN1CC[NH+](CC2=CC=C(CNC(=O)[C@H]3CC[C@@H](C(=O)[O-])C3)C=C2)CC1	REAL300004429093	1	58	0.0	-83.91	436.84	8.61	-75.30
CC[NH+]1CCN(CC2=CC=C(CNC(=O)C3=CC=C(C)C(C(=O)[O-])=C3)C=C2)CC1	REAL300004429094	0	58	0.0	-84.59	449.73	9.83	-74.76
CCN1CC[NH+](CC2=CC=C(CNC(=O)C3=CC=C(C)C(C(=O)[O-])=C3)C=C2)CC1	REAL300004429094	1	58	0.0	-87.13	445.53	9.72	-77.41
CC[NH+]1CCN(CC2=CC=C(CNC(=O)C3=CN=CC(C(=O)[O-])=C3)C=C2)CC1	REAL300004429095	0	54	0.0	-75.22	424.85	7.42	-67.80
CCN1CC[NH+](CC2=CC=C(CNC(=O)C3=CN=CC(C(=O)[O-])=C3)C=C2)CC1	REAL300004429095	1	54	0.0	-78.80	424.71	7.40	-71.40
CC[NH+]1CCN(CC2=CC=C(CNC(=O)C3=CC(C(=O)[O-])=CN=C3C)C=C2)CC1	REAL300004429096	0	57	0.0	-64.50	441.13	8.07	-56.43
CCN1CC[NH+](CC2=CC=C(CNC(=O)C3=CC(C(=O)[O-])=CN=C3C)C=C2)CC1	REAL300004429096	1	57	0.0	-64.36	440.99	8.05	-56.31
CC[NH+]1CCN(CC2=CC=C(CNC(=O)CN3C=CC(C(=O)[O-])=N3)C=C2)CC1	REAL300004429097	0	55	0.0	-96.38	435.26	7.33	-89.05
CCN1CC[NH+](CC2=CC=C(CNC(=O)CN3C=CC(C(=O)[O-])=N3)C=C2)CC1	REAL300004429097	1	55	0.0	-98.31	435.62	7.36	-90.95
CC[NH+]1CCN(CC2=CC=C(CNC(=O)[C@H]3CC[C@H]3C(=O)[O-])C=C2)CC1	REAL300004429098	0	55	0.0	-75.75	417.74	8.03	-67.72
CCN1CC[NH+](CC2=CC=C(CNC(=O)[C@H]3CC[C@H]3C(=O)[O-])C=C2)CC1	REAL300004429098	1	55	0.0	-75.14	416.95	7.93	-67.21
CC[NH+]1CCN(CC2=CC=C(CNC(=O)[C@H]3CC[C@H]3C(=O)[O-])C=C2)CC1	REAL300004429099	0	55	0.0	-75.75	417.74	8.03	-67.72
CCN1CC[NH+](CC2=CC=C(CNC(=O)[C@H]3CC[C@H]3C(=O)[O-])C=C2)CC1	REAL300004429099	1	55	0.0	-75.14	416.95	7.93	-67.21
CC[NH+]1CCN(CC2=CC=C(CNC(=O)[C@H]3C[C@H]3C(=O)[O-])C=C2)CC1	REAL300004429100	0	52	0.0	-83.47	403.62	7.69	-75.78
CCN1CC[NH+](CC2=CC=C(CNC(=O)[C@H]3C[C@H]3C(=O)[O-])C=C2)CC1	REAL300004429100	1	52	0.0	-85.43	403.48	7.67	-77.76
CC[NH+]1CCN(CC2=CC=C(CNC(=O)C3=C(C)C=C(C(=O)[O-])O3)C=C2)CC1	REAL300004429101	0	55	0.0	-66.59	433.92	8.28	-58.31
CCN1CC[NH+](CC2=CC=C(CNC(=O)C3=C(C)C=C(C(=O)[O-])O3)C=C2)CC1	REAL300004429101	1	55	0.0	-66.59	433.79	8.26	-58.33
CCC(C(=O)[O-])C(=O)NCC1=CC=C(CN2CC[NH+](CC)CC2)C=C1	REAL300004429102	0	54	0.0	-64.33	408.78	7.69	-56.64
CCC(C(=O)[O-])C(=O)NCC1=CC=C(C[NH+]2CCN(CC)CC2)C=C1	REAL300004429102	1	54	0.0	-66.23	414.34	7.63	-58.60
CC[NH+]1CCN(CC2=CC=C(CNC(=O)C(C(=O)[O-])C(C)C)C=C2)CC1	REAL300004429103	0	57	0.0	-66.92	430.04	8.17	-58.75
CCN1CC[NH+](CC2=CC=C(CNC(=O)C(C(=O)[O-])C(C)C)C=C2)CC1	REAL300004429103	1	57	0.0	-72.07	424.93	7.94	-64.13
CC[NH+]1CCN(CC2=CC=C(CNC(=O)[C@H]3CCCC[C@H]3C(=O)[O-])C=C2)CC1	REAL300004429104	0	61	0.0	-80.07	443.06	9.97	-70.10
CCN1CC[NH+](CC2=CC=C(CNC(=O)[C@H]3CCCC[C@H]3C(=O)[O-])C=C2)CC1	REAL300004429104	1	61	0.0	-83.72	441.83	9.82	-73.90
CC[NH+]1CCN(CC2=CC=C(CNC(=O)[C@@H]3C[C@H]3C(=O)[O-])C=C2)CC1	REAL300004429105	0	52	0.0	-73.04	406.05	7.73	-65.31
CCN1CC[NH+](CC2=CC=C(CNC(=O)[C@@H]3C[C@H]3C(=O)[O-])C=C2)CC1	REAL300004429105	1	52	0.0	-75.25	405.90	7.71	-67.54
CC[NH+]1CCN(CC2=CC=C(CNC(=O)C3CC4(CC4C(=O)[O-])C3)C=C2)CC1	REAL300004429106	0	59	0.0	-74.67	450.76	9.54	-65.13
CCN1CC[NH+](CC2=CC=C(CNC(=O)C3CC4(CC4C(=O)[O-])C3)C=C2)CC1	REAL300004429106	1	59	0.0	-89.28	447.50	10.34	-78.94
CC[NH+]1CCN(CC2=CC=C(CNC(=O)[C@H]3C[C@@H](C(=O)[O-])C3)C=C2)CC1	REAL300004429107	0	55	0.0	-78.10	421.47	8.19	-69.91
CCN1CC[NH+](CC2=CC=C(CNC(=O)[C@H]3C[C@@H](C(=O)[O-])C3)C=C2)CC1	REAL300004429107	1	55	0.0	-81.32	420.18	8.05	-73.27
CC[NH+]1CCN(CC2=CC=C(CNC(=O)[C@H]3C[C@]3(C(=O)[O-])C(C)C)C=C2)CC1	REAL300004429108	0	61	0.0	-83.11	462.94	10.26	-72.85
CCN1CC[NH+](CC2=CC=C(CNC(=O)[C@H]3C[C@]3(C(=O)[O-])C(C)C)C=C2)CC1	REAL300004429108	1	61	0.0	-84.54	461.59	10.13	-74.41
CC[NH+]1CCN(CC2=CC=C(CNC(=O)C3=CC(C(=O)[O-])=CC=C3C)C=C2)CC1	REAL300004429109	0	58	0.0	-67.87	445.73	9.88	-57.99
CCN1CC[NH+](CC2=CC=C(CNC(=O)C3=CC(C(=O)[O-])=CC=C3C)C=C2)CC1	REAL300004429109	1	58	0.0	-66.94	445.59	9.86	-57.08
CC[NH+]1CCN(CC2=CC=C(CNC(=O)C3CC(C)(C(=O)[O-])C3)C=C2)CC1	REAL300004429110	0	58	0.0	-69.52	438.85	8.61	-60.91
CCN1CC[NH+](CC2=CC=C(CNC(=O)C3CC(C)(C(=O)[O-])C3)C=C2)CC1	REAL300004429110	1	58	0.0	-70.80	437.21	8.39	-62.41
CC[NH+]1CCN(CC2=CC=C(CNC(=O)C3=C(C(=O)[O-])SC=C3)C=C2)CC1	REAL300004429111	0	52	0.0	-85.21	416.76	9.16	-76.05
CCN1CC[NH+](CC2=CC=C(CNC(=O)C3=C(C(=O)[O-])SC=C3)C=C2)CC1	REAL300004429111	1	52	0.0	-88.74	416.62	9.15	-79.59
CC[NH+]1CCN(CC2=CC=C(CNC(=O)C3=CC(C(=O)[O-])=NN3)C=C2)CC1	REAL300004429112	0	52	0.0	-77.47	413.55	5.62	-71.85
CCN1CC[NH+](CC2=CC=C(CNC(=O)C3=CC(C(=O)[O-])=NN3)C=C2)CC1	REAL300004429112	1	52	0.0	-80.64	413.41	5.60	-75.04
CC[NH+]1CCN(CC2=CC=C(CNC(=O)C3=CN=CC(C(=O)[O-])=C3C)C=C2)CC1	REAL300004429113	0	57	0.0	-73.11	435.32	7.97	-65.14
CCN1CC[NH+](CC2=CC=C(CNC(=O)C3=CN=CC(C(=O)[O-])=C3C)C=C2)CC1	REAL300004429113	1	57	0.0	-76.47	435.19	7.95	-68.52
CCCC(C(=O)[O-])C(=O)NCC1=CC=C(CN2CC[NH+](CC)CC2)C=C1	REAL300004429114	0	57	0.0	-65.90	429.16	8.57	-57.33
CCCC(C(=O)[O-])C(=O)NCC1=CC=C(C[NH+]2CCN(CC)CC2)C=C1	REAL300004429114	1	57	0.0	-66.75	435.83	8.41	-58.34
CC[NH+]1CCN(CC2=CC=C(CNC(=O)C3=CC=C(C(=O)[O-])C=C3C)C=C2)CC1	REAL300004429115	0	58	0.0	-73.51	445.70	9.88	-63.63
CCN1CC[NH+](CC2=CC=C(CNC(=O)C3=CC=C(C(=O)[O-])C=C3C)C=C2)CC1	REAL300004429115	1	58	0.0	-76.03	445.57	9.87	-66.16
CC[NH+]1CCN(CC2=CC=C(CNC(=O)C3CC4(CC(C(=O)[O-])C4)C3)C=C2)CC1	REAL300004429116	0	62	0.0	-76.30	470.61	10.06	-66.24
CCN1CC[NH+](CC2=CC=C(CNC(=O)C3CC4(CC(C(=O)[O-])C4)C3)C=C2)CC1	REAL300004429116	1	62	0.0	-79.97	470.48	10.04	-69.93
CC[NH+]1CCN(CC2=CC=C(CNC(=O)C3=CC=C(C(=O)[O-])N3C)C=C2)CC1	REAL300004429117	0	56	0.0	-73.71	430.90	8.20	-65.51
CCN1CC[NH+](CC2=CC=C(CNC(=O)C3=CC=C(C(=O)[O-])N3C)C=C2)CC1	REAL300004429117	1	56	0.0	-77.21	432.17	8.40	-68.81
CC[NH+]1CCN(CC2=CC=C(CNC(=O)C3(C(=O)[O-])CC=CC3)C=C2)CC1	REAL300004429118	0	56	0.0	-68.77	426.17	8.73	-60.04
CCN1CC[NH+](CC2=CC=C(CNC(=O)C3(C(=O)[O-])CC=CC3)C=C2)CC1	REAL300004429118	1	56	0.0	-66.84	426.02	8.72	-58.12
CC[NH+]1CCN(CC2=CC=C(CNC(=O)C3=C(C(=O)[O-])C(C)=NN3)C=C2)CC1	REAL300004429119	0	55	0.0	-79.79	425.23	7.02	-72.77
CCN1CC[NH+](CC2=CC=C(CNC(=O)C3=C(C(=O)[O-])C(C)=NN3)C=C2)CC1	REAL300004429119	1	55	0.0	-83.06	425.09	7.00	-76.06
CC[NH+]1CCN(CC2=CC=C(CNC(=O)CC3(CC(=O)[O-])CC3)C=C2)CC1	REAL300004429120	0	58	0.0	-73.37	441.23	8.95	-64.42
CCN1CC[NH+](CC2=CC=C(CNC(=O)CC3(CC(=O)[O-])CC3)C=C2)CC1	REAL300004429120	1	58	0.0	-74.14	441.10	8.93	-65.21
CC[NH+]1CCN(CC2=CC=C(CNC(=O)C3=CSC(C(=O)[O-])=N3)C=C2)CC1	REAL300004429121	0	51	0.0	-65.24	419.35	6.35	-58.89
CCN1CC[NH+](CC2=CC=C(CNC(=O)C3=CSC(C(=O)[O-])=N3)C=C2)CC1	REAL300004429121	1	51	0.0	-64.37	419.22	6.33	-58.04
CC[NH+]1CCN(CC2=CC=C(CNC(=O)C(OC)C(=O)[O-])C=C2)CC1	REAL300004429122	0	52	0.0	-69.67	405.24	6.87	-62.80
CCN1CC[NH+](CC2=CC=C(CNC(=O)C(OC)C(=O)[O-])C=C2)CC1	REAL300004429122	1	52	0.0	-68.34	405.59	6.90	-61.44
CC[NH+]1CCN(CC2=CC=C(CNC(=O)[C@@]3(C)C[C@H]3C(=O)[O-])C=C2)CC1	REAL300004429123	0	55	0.0	-71.12	425.10	8.21	-62.91
CCN1CC[NH+](CC2=CC=C(CNC(=O)[C@@]3(C)C[C@H]3C(=O)[O-])C=C2)CC1	REAL300004429123	1	55	0.0	-71.40	425.12	8.17	-63.23
CC[NH+]1CCN(CC2=CC=C(CNC(=O)C34CC(C(=O)[O-])(C3)CO4)C=C2)CC1	REAL300004429124	0	57	0.0	-69.46	438.98	6.75	-62.71
CCN1CC[NH+](CC2=CC=C(CNC(=O)C34CC(C(=O)[O-])(C3)CO4)C=C2)CC1	REAL300004429124	1	57	0.0	-71.66	439.35	6.78	-64.88
CC[NH+]1CCN(CC2=CC=C(CNC(=O)C(C)C(=O)[O-])C=C2)CC1	REAL300004429125	0	51	0.0	-78.35	390.19	7.80	-70.55
CCN1CC[NH+](CC2=CC=C(CNC(=O)C(C)C(=O)[O-])C=C2)CC1	REAL300004429125	1	51	0.0	-81.88	390.64	7.88	-74.00
CC[NH+]1CCN(CC2=CC=C(CNC(=O)C3(C(=O)[O-])CC3C)C=C2)CC1	REAL300004429126	0	55	0.0	-65.42	419.94	8.34	-57.08
CCN1CC[NH+](CC2=CC=C(CNC(=O)C3(C(=O)[O-])CC3C)C=C2)CC1	REAL300004429126	1	55	0.0	-62.98	416.03	8.46	-54.52
CC[NH+]1CCN(CC2=CC=C(CNC(=O)C3(C(=O)[O-])CC4(CCC4)C3)C=C2)CC1	REAL300004429127	0	62	0.0	-66.82	460.32	9.86	-56.96
CCN1CC[NH+](CC2=CC=C(CNC(=O)C3(C(=O)[O-])CC4(CCC4)C3)C=C2)CC1	REAL300004429127	1	62	0.0	-65.46	460.68	9.89	-55.57
CC[NH+]1CCN(CC2=CC=C(CNC(=O)C3=C(C(=O)[O-])C=NN3C)C=C2)CC1	REAL300004429128	0	55	0.0	-78.75	435.66	6.63	-72.12
CCN1CC[NH+](CC2=CC=C(CNC(=O)C3=C(C(=O)[O-])C=NN3C)C=C2)CC1	REAL300004429128	1	55	0.0	-79.31	434.01	6.42	-72.89
CC[NH+]1CCN(CC2=CC=C(CNC(=O)C3=CC=CC(C(=O)[O-])=C3C)C=C2)CC1	REAL300004429129	0	58	0.0	-80.18	439.83	9.77	-70.41
CCN1CC[NH+](CC2=CC=C(CNC(=O)C3=CC=CC(C(=O)[O-])=C3C)C=C2)CC1	REAL300004429129	1	58	0.0	-84.06	439.70	9.75	-74.31
C=C1CCC1(C(=O)[O-])C(=O)NCC1=CC=C(CN2CC[NH+](CC)CC2)C=C1	REAL300004429130	0	56	0.0	-68.00	430.57	8.53	-59.47
C=C1CCC1(C(=O)[O-])C(=O)NCC1=CC=C(C[NH+]2CCN(CC)CC2)C=C1	REAL300004429130	1	56	0.0	-66.70	430.93	8.56	-58.14
CC[NH+]1CCN(CC2=CC=C(CNC(=O)C3=CC(C(=O)[O-])=CS3)C=C2)CC1	REAL300004429131	0	52	0.0	-78.69	422.90	8.21	-70.48
CCN1CC[NH+](CC2=CC=C(CNC(=O)C3=CC(C(=O)[O-])=CS3)C=C2)CC1	REAL300004429131	1	52	0.0	-82.37	422.76	8.19	-74.18
CC[NH+]1CCN(CC2=CC=C(CNC(=O)[C@@]3(C(C)C)C[C@H]3C(=O)[O-])C=C2)CC1	REAL300004429132	0	61	0.0	-71.43	458.59	9.27	-62.16
CCN1CC[NH+](CC2=CC=C(CNC(=O)[C@@]3(C(C)C)C[C@H]3C(=O)[O-])C=C2)CC1	REAL300004429132	1	61	0.0	-72.02	458.96	9.30	-62.72
CC[NH+]1CCN(CC2=CC=C(CNC(=O)[C@H]3[C@@H](C(=O)[O-])C3(C)C)C=C2)CC1	REAL300004429133	0	58	0.0	-78.69	436.36	8.74	-69.95
CCN1CC[NH+](CC2=CC=C(CNC(=O)[C@H]3[C@@H](C(=O)[O-])C3(C)C)C=C2)CC1	REAL300004429133	1	58	0.0	-79.90	435.03	8.60	-71.30
CC[NH+]1CCN(CC2=CC=CC=C2CNC(=O)C2=CC=C(C(=O)[O-])C=C2)CC1	REAL300004429134	0	55	0.0	-60.23	420.82	10.10	-50.13
CCN1CC[NH+](CC2=CC=CC=C2CNC(=O)C2=CC=C(C(=O)[O-])C=C2)CC1	REAL300004429134	1	55	0.0	-66.54	420.53	10.07	-56.47
CC[NH+]1CCN(CC2=CC=CC=C2CNC(=O)C2=CC=CC(C(=O)[O-])=C2)CC1	REAL300004429135	0	55	0.0	-77.49	420.57	10.08	-67.41
CCN1CC[NH+](CC2=CC=CC=C2CNC(=O)C2=CC=CC(C(=O)[O-])=C2)CC1	REAL300004429135	1	55	0.0	-74.27	420.49	10.07	-64.20
CC[NH+]1CCN(CC2=CC=CC=C2CNC(=O)C2=CC=C(C(=O)[O-])S2)CC1	REAL300004429136	0	52	0.0	-52.57	415.77	9.18	-43.39
CCN1CC[NH+](CC2=CC=CC=C2CNC(=O)C2=CC=C(C(=O)[O-])S2)CC1	REAL300004429136	1	52	0.0	-59.86	414.78	9.24	-50.62
CC[NH+]1CCN(CC2=CC=CC=C2CNC(=O)C2=CC=CC(C(=O)[O-])=N2)CC1	REAL300004429137	0	54	0.0	-42.88	421.13	8.39	-34.49
CCN1CC[NH+](CC2=CC=CC=C2CNC(=O)C2=CC=CC(C(=O)[O-])=N2)CC1	REAL300004429137	1	54	0.0	-53.39	418.53	8.35	-45.04
CC[NH+]1CCN(CC2=CC=CC=C2CNC(=O)C2=CC=NC(C(=O)[O-])=C2)CC1	REAL300004429138	0	54	0.0	-77.30	416.61	8.34	-68.96
CCN1CC[NH+](CC2=CC=CC=C2CNC(=O)C2=CC=NC(C(=O)[O-])=C2)CC1	REAL300004429138	1	54	0.0	-76.70	416.57	8.31	-68.39
CC[NH+]1CCN(CC2=CC=CC=C2CNC(=O)C2=CC=C(C(=O)[O-])O2)CC1	REAL300004429139	0	52	0.0	-44.23	409.53	8.67	-35.56
CCN1CC[NH+](CC2=CC=CC=C2CNC(=O)C2=CC=C(C(=O)[O-])O2)CC1	REAL300004429139	1	52	0.0	-55.35	406.93	8.47	-46.88
CC[NH+]1CCN(CC2=CC=CC=C2CNC(=O)CC2=CC=CC(C(=O)[O-])=C2)CC1	REAL300004429140	0	58	0.0	-72.45	447.51	10.25	-62.20
CCN1CC[NH+](CC2=CC=CC=C2CNC(=O)CC2=CC=CC(C(=O)[O-])=C2)CC1	REAL300004429140	1	58	0.0	-70.67	444.34	10.71	-59.96
CC[NH+]1CCN(CC2=CC=CC=C2CNC(=O)C2(C(=O)[O-])CC2)CC1	REAL300004429141	0	52	0.0	-52.70	395.11	8.02	-44.68
CCN1CC[NH+](CC2=CC=CC=C2CNC(=O)C2(C(=O)[O-])CC2)CC1	REAL300004429141	1	52	0.0	-50.56	392.88	8.52	-42.04
CC[NH+]1CCN(CC2=CC=CC=C2CNC(=O)C2(C(=O)[O-])CC2)CC1	REAL300004429142	0	52	0.0	-52.70	395.11	8.02	-44.68
CCN1CC[NH+](CC2=CC=CC=C2CNC(=O)C2(C(=O)[O-])CC2)CC1	REAL300004429142	1	52	0.0	-50.56	392.88	8.52	-42.04
CC[NH+]1CCN(CC2=CC=CC=C2CNC(=O)C2CCCC(C(=O)[O-])C2)CC1	REAL300004429143	0	61	0.0	-81.22	441.83	9.67	-71.55
CCN1CC[NH+](CC2=CC=CC=C2CNC(=O)C2CCCC(C(=O)[O-])C2)CC1	REAL300004429143	1	61	0.0	-83.57	441.19	9.16	-74.41
CC[NH+]1CCN(CC2=CC=CC=C2CNC(=O)C2=CC=C(C(=O)[O-])N=C2)CC1	REAL300004429144	0	54	0.0	-57.43	416.49	8.25	-49.18
CCN1CC[NH+](CC2=CC=CC=C2CNC(=O)C2=CC=C(C(=O)[O-])N=C2)CC1	REAL300004429144	1	54	0.0	-67.30	416.12	8.28	-59.02
CC[NH+]1CCN(CC2=CC=CC=C2CNC(=O)C2=CC=C(C(=O)[O-])C=N2)CC1	REAL300004429145	0	54	0.0	-51.11	420.12	8.66	-42.45
CCN1CC[NH+](CC2=CC=CC=C2CNC(=O)C2=CC=C(C(=O)[O-])C=N2)CC1	REAL300004429145	1	54	0.0	-57.06	417.84	8.34	-48.72
CC[NH+]1CCN(CC2=CC=CC=C2CNC(=O)CC(C)(C)CC(=O)[O-])CC1	REAL300004429146	0	60	0.0	-69.31	431.96	9.02	-60.29
CCN1CC[NH+](CC2=CC=CC=C2CNC(=O)CC(C)(C)CC(=O)[O-])CC1	REAL300004429146	1	60	0.0	-66.50	428.81	9.46	-57.04
CC[NH+]1CCN(CC2=CC=CC=C2CNC(=O)C2=CC=C(C(=O)[O-])C=C2F)CC1	REAL300004429147	0	55	0.0	-61.41	425.29	10.16	-51.25
CCN1CC[NH+](CC2=CC=CC=C2CNC(=O)C2=CC=C(C(=O)[O-])C=C2F)CC1	REAL300004429147	1	55	0.0	-66.11	424.95	10.16	-55.95
CC[NH+]1CCN(CC2=CC=CC=C2CNC(=O)C2=CN=C(C(=O)[O-])C=N2)CC1	REAL300004429148	0	53	0.0	-53.90	415.72	6.81	-47.09
CCN1CC[NH+](CC2=CC=CC=C2CNC(=O)C2=CN=C(C(=O)[O-])C=N2)CC1	REAL300004429148	1	53	0.0	-59.73	413.42	6.47	-53.26
CC[NH+]1CCN(CC2=CC=CC=C2CNC(=O)[C@H]2CC[C@H](C(=O)[O-])CC2)CC1	REAL300004429149	0	61	0.0	-71.36	449.63	10.09	-61.27
CCN1CC[NH+](CC2=CC=CC=C2CNC(=O)[C@H]2CC[C@H](C(=O)[O-])CC2)CC1	REAL300004429149	1	61	0.0	-68.29	445.74	10.27	-58.02
CC[NH+]1CCN(CC2=CC=CC=C2CNC(=O)C2CCC(C(=O)[O-])CC2)CC1	REAL300004429150	0	61	0.0	-71.53	449.50	9.96	-61.57
CCN1CC[NH+](CC2=CC=CC=C2CNC(=O)C2CCC(C(=O)[O-])CC2)CC1	REAL300004429150	1	61	0.0	-72.32	447.69	9.33	-62.99
CC[NH+]1CCN(CC2=CC=CC=C2CNC(=O)CC2=CC=C(C(=O)[O-])C=C2)CC1	REAL300004429151	0	58	0.0	-86.47	447.44	10.29	-76.18
CCN1CC[NH+](CC2=CC=CC=C2CNC(=O)CC2=CC=C(C(=O)[O-])C=C2)CC1	REAL300004429151	1	58	0.0	-81.66	444.31	10.71	-70.95
CC[NH+]1CCN(CC2=CC=CC=C2CNC(=O)CN2C=C(C(=O)[O-])N=N2)CC1	REAL300004429152	0	54	0.0	-86.11	424.79	6.24	-79.87
CCN1CC[NH+](CC2=CC=CC=C2CNC(=O)CN2C=C(C(=O)[O-])N=N2)CC1	REAL300004429152	1	54	0.0	-81.02	421.42	6.69	-74.33
CC[NH+]1CCN(CC2=CC=CC=C2CNC(=O)C2=CC=C(C(=O)[O-])C(C)=N2)CC1	REAL300004429153	0	57	0.0	-52.75	436.19	8.75	-44.00
CCN1CC[NH+](CC2=CC=CC=C2CNC(=O)C2=CC=C(C(=O)[O-])C(C)=N2)CC1	REAL300004429153	1	57	0.0	-57.12	434.27	8.83	-48.29
CC[NH+]1CCN(CC2=CC=CC=C2CNC(=O)C2=CC=C(C(=O)[O-])C=C2)CC1	REAL300004429154	0	55	0.0	-60.23	420.82	10.10	-50.13
CCN1CC[NH+](CC2=CC=CC=C2CNC(=O)C2=CC=C(C(=O)[O-])C=C2)CC1	REAL300004429154	1	55	0.0	-66.54	420.53	10.07	-56.47
CC[NH+]1CCN(CC2=CC=CC=C2CNC(=O)[C@H]2CC[C@@H](C(=O)[O-])C2)CC1	REAL300004429155	0	58	0.0	-79.03	431.25	9.17	-69.86
CCN1CC[NH+](CC2=CC=CC=C2CNC(=O)[C@H]2CC[C@@H](C(=O)[O-])C2)CC1	REAL300004429155	1	58	0.0	-74.13	428.09	9.59	-64.54
CC[NH+]1CCN(CC2=CC=CC=C2CNC(=O)C2=CC=CC(CC(=O)[O-])=C2)CC1	REAL300004429156	0	58	0.0	-66.62	442.72	10.87	-55.75
CCN1CC[NH+](CC2=CC=CC=C2CNC(=O)C2=CC=CC(CC(=O)[O-])=C2)CC1	REAL300004429156	1	58	0.0	-67.12	442.43	10.81	-56.31
CC[NH+]1CCN(CC2=CC=CC=C2CNC(=O)C2=C(CC(=O)[O-])OC=C2)CC1	REAL300004429157	0	55	0.0	-67.27	422.80	9.07	-58.20
CCN1CC[NH+](CC2=CC=CC=C2CNC(=O)C2=C(CC(=O)[O-])OC=C2)CC1	REAL300004429157	1	55	0.0	-61.01	422.93	9.00	-52.01
CC[NH+]1CCN(CC2=CC=CC=C2CNC(=O)C2=C(CC(=O)[O-])OC=C2C)CC1	REAL300004429158	0	58	0.0	-81.46	452.64	9.27	-72.19
CCN1CC[NH+](CC2=CC=CC=C2CNC(=O)C2=C(CC(=O)[O-])OC=C2C)CC1	REAL300004429158	1	58	0.0	-78.26	450.87	8.61	-69.65
CC[NH+]1CCN(CC2=CC=CC=C2CNC(=O)C2=CC(C(=O)[O-])=CC=N2)CC1	REAL300004429159	0	54	0.0	-66.51	420.59	8.65	-57.86
CCN1CC[NH+](CC2=CC=CC=C2CNC(=O)C2=CC(C(=O)[O-])=CC=N2)CC1	REAL300004429159	1	54	0.0	-62.86	418.08	8.37	-54.49
CC[NH+]1CCN(CC2=CC=CC=C2CNC(=O)C23CC(C(=O)[O-])(C2)C3)CC1	REAL300004429160	0	56	0.0	-70.10	426.71	9.32	-60.78
CCN1CC[NH+](CC2=CC=CC=C2CNC(=O)C23CC(C(=O)[O-])(C2)C3)CC1	REAL300004429160	1	56	0.0	-65.54	419.34	9.44	-56.10
CC[NH+]1CCN(CC2=CC=CC=C2CNC(=O)C2(C(=O)[O-])CCC2)CC1	REAL300004429161	0	55	0.0	-56.36	410.29	8.83	-47.53
CCN1CC[NH+](CC2=CC=CC=C2CNC(=O)C2(C(=O)[O-])CCC2)CC1	REAL300004429161	1	55	0.0	-58.80	408.39	8.07	-50.73
CC[NH+]1CCN(CC2=CC=CC=C2CNC(=O)C(C)(C)C(=O)[O-])CC1	REAL300004429162	0	54	0.0	-76.69	403.06	9.00	-67.69
CCN1CC[NH+](CC2=CC=CC=C2CNC(=O)C(C)(C)C(=O)[O-])CC1	REAL300004429162	1	54	0.0	-73.54	401.34	8.34	-65.20
CC[NH+]1CCN(CC2=CC=CC=C2CNC(=O)C23CCC(C(=O)[O-])(CC2)C3)CC1	REAL300004429163	0	62	0.0	-79.24	457.20	10.12	-69.12
CCN1CC[NH+](CC2=CC=CC=C2CNC(=O)C23CCC(C(=O)[O-])(CC2)C3)CC1	REAL300004429163	1	62	0.0	-81.10	455.57	9.44	-71.66
CC[NH+]1CCN(CC2=CC=CC=C2CNC(=O)CC(C)(C)CC(=O)[O-])CC1	REAL300004429164	0	60	0.0	-69.31	431.96	9.02	-60.29
CCN1CC[NH+](CC2=CC=CC=C2CNC(=O)CC(C)(C)CC(=O)[O-])CC1	REAL300004429164	1	60	0.0	-66.50	428.81	9.46	-57.04
CC[NH+]1CCN(CC2=CC=CC=C2CNC(=O)CCCC(=O)[O-])CC1	REAL300004429165	0	54	0.0	-72.54	409.60	8.19	-64.35
CCN1CC[NH+](CC2=CC=CC=C2CNC(=O)CCCC(=O)[O-])CC1	REAL300004429165	1	54	0.0	-68.48	406.44	8.64	-59.84
CC[NH+]1CCN(CC2=CC=CC=C2CNC(=O)CC(C)CC(=O)[O-])CC1	REAL300004429166	0	57	0.0	-72.89	422.25	8.64	-64.25
CCN1CC[NH+](CC2=CC=CC=C2CNC(=O)CC(C)CC(=O)[O-])CC1	REAL300004429166	1	57	0.0	-68.86	419.05	9.08	-59.78
CC[NH+]1CCN(CC2=CC=CC=C2CNC(=O)C2=NOC(C(=O)[O-])=C2)CC1	REAL300004429167	0	51	0.0	-60.29	405.76	7.14	-53.15
CCN1CC[NH+](CC2=CC=CC=C2CNC(=O)C2=NOC(C(=O)[O-])=C2)CC1	REAL300004429167	1	51	0.0	-54.97	401.30	7.64	-47.33
CC[NH+]1CCN(CC2=CC=CC=C2CNC(=O)C2(C(=O)[O-])CCCC2)CC1	REAL300004429168	0	58	0.0	-69.43	427.50	9.41	-60.02
CCN1CC[NH+](CC2=CC=CC=C2CNC(=O)C2(C(=O)[O-])CCCC2)CC1	REAL300004429168	1	58	0.0	-63.52	425.74	8.76	-54.76
CC[NH+]1CCN(CC2=CC=CC=C2CNC(=O)C2=C(C)OC(C(=O)[O-])=C2)CC1	REAL300004429169	0	55	0.0	-49.07	423.62	9.30	-39.77
CCN1CC[NH+](CC2=CC=CC=C2CNC(=O)C2=C(C)OC(C(=O)[O-])=C2)CC1	REAL300004429169	1	55	0.0	-59.66	423.63	9.22	-50.44
CC[NH+]1CCN(CC2=CC=CC=C2CNC(=O)C2=CC(C)=C(C(=O)[O-])O2)CC1	REAL300004429170	0	55	0.0	-44.11	427.58	9.26	-34.85
CCN1CC[NH+](CC2=CC=CC=C2CNC(=O)C2=CC(C)=C(C(=O)[O-])O2)CC1	REAL300004429170	1	55	0.0	-55.56	424.79	9.05	-46.51
CC[NH+]1CCN(CC2=CC=CC=C2CNC(=O)CN2C=C(C(=O)[O-])C=N2)CC1	REAL300004429171	0	55	0.0	-80.45	429.73	7.72	-72.73
CCN1CC[NH+](CC2=CC=CC=C2CNC(=O)CN2C=C(C(=O)[O-])C=N2)CC1	REAL300004429171	1	55	0.0	-76.10	426.44	8.18	-67.92
CC[NH+]1CCN(CC2=CC=CC=C2CNC(=O)C2=CC=C(C=CC(=O)[O-])O2)CC1	REAL300004429172	0	56	0.0	-51.57	444.20	9.64	-41.93
CCN1CC[NH+](CC2=CC=CC=C2CNC(=O)C2=CC=C(C=CC(=O)[O-])O2)CC1	REAL300004429172	1	56	0.0	-60.25	440.05	9.66	-50.59
CC[NH+]1CCN(CC2=CC=CC=C2CNC(=O)C2(C(=O)[O-])CC3(CCC3)C2)CC1	REAL300004429173	0	62	0.0	-67.39	458.98	10.47	-56.92
CCN1CC[NH+](CC2=CC=CC=C2CNC(=O)C2(C(=O)[O-])CC3(CCC3)C2)CC1	REAL300004429173	1	62	0.0	-58.87	452.66	9.79	-49.08
CC[NH+]1CCN(CC2=CC=CC=C2CNC(=O)CCSCC(=O)[O-])CC1	REAL300004429174	0	55	0.0	-64.89	432.64	8.78	-56.11
CCN1CC[NH+](CC2=CC=CC=C2CNC(=O)CCSCC(=O)[O-])CC1	REAL300004429174	1	55	0.0	-65.47	429.47	9.23	-56.24
CC[NH+]1CCN(CC2=CC=CC=C2CNC(=O)C2=CC=C(C(=O)[O-])C=N2)CC1	REAL300004429175	0	54	0.0	-51.11	420.12	8.66	-42.45
CCN1CC[NH+](CC2=CC=CC=C2CNC(=O)C2=CC=C(C(=O)[O-])C=N2)CC1	REAL300004429175	1	54	0.0	-57.06	417.84	8.34	-48.72
CC[NH+]1CCN(CC2=CC=CC=C2CNC(=O)COCC(=O)[O-])CC1	REAL300004429176	0	52	0.0	-74.16	401.73	7.44	-66.72
CCN1CC[NH+](CC2=CC=CC=C2CNC(=O)COCC(=O)[O-])CC1	REAL300004429176	1	52	0.0	-69.62	398.57	7.89	-61.73
CC[NH+]1CCN(CC2=CC=CC=C2CNC(=O)C2=CC(C(=O)[O-])=NN2C)CC1	REAL300004429177	0	55	0.0	-68.57	424.71	7.69	-60.88
CCN1CC[NH+](CC2=CC=CC=C2CNC(=O)C2=CC(C(=O)[O-])=NN2C)CC1	REAL300004429177	1	55	0.0	-67.62	423.37	6.82	-60.80
CC[NH+]1CCN(CC2=CC=CC=C2CNC(=O)[C@H]2C[C@@H](C)[C@H](C(=O)[O-])O2)CC1	REAL300004429178	0	59	0.0	-66.29	444.35	9.30	-56.99
CCN1CC[NH+](CC2=CC=CC=C2CNC(=O)[C@H]2C[C@@H](C)[C@H](C(=O)[O-])O2)CC1	REAL300004429178	1	59	0.0	-67.93	440.77	9.44	-58.49
CC[NH+]1CCN(CC2=CC=CC=C2CNC(=O)C(C)(C)CCC(=O)[O-])CC1	REAL300004429179	0	60	0.0	-77.31	441.27	9.29	-68.02
CCN1CC[NH+](CC2=CC=CC=C2CNC(=O)C(C)(C)CCC(=O)[O-])CC1	REAL300004429179	1	60	0.0	-76.99	439.55	8.63	-68.36
CC[NH+]1CCN(CC2=CC=CC=C2CNC(=O)C2=CC=C(CC(=O)[O-])C=C2)CC1	REAL300004429180	0	58	0.0	-52.50	442.40	10.88	-41.62
CCN1CC[NH+](CC2=CC=CC=C2CNC(=O)C2=CC=C(CC(=O)[O-])C=C2)CC1	REAL300004429180	1	58	0.0	-61.64	442.70	10.83	-50.81
CC[NH+]1CCN(CC2=CC=CC=C2CNC(=O)C=CC2=CC(C(=O)[O-])=CO2)CC1	REAL300004429181	0	56	0.0	-68.90	443.56	9.66	-59.24
CCN1CC[NH+](CC2=CC=CC=C2CNC(=O)C=CC2=CC(C(=O)[O-])=CO2)CC1	REAL300004429181	1	56	0.0	-68.64	439.50	9.50	-59.14
CC[NH+]1CCN(CC2=CC=CC=C2CNC(=O)C=CC2=CC=C(C(=O)[O-])O2)CC1	REAL300004429182	0	56	0.0	-56.07	444.89	10.03	-46.04
CCN1CC[NH+](CC2=CC=CC=C2CNC(=O)C=CC2=CC=C(C(=O)[O-])O2)CC1	REAL300004429182	1	56	0.0	-64.18	441.03	9.87	-54.31
CC[NH+]1CCN(CC2=CC=CC=C2CNC(=O)[C@H]2CC[C@@H](C(=O)[O-])C2)CC1	REAL300004429183	0	58	0.0	-79.03	431.25	9.17	-69.86
CCN1CC[NH+](CC2=CC=CC=C2CNC(=O)[C@H]2CC[C@@H](C(=O)[O-])C2)CC1	REAL300004429183	1	58	0.0	-74.13	428.09	9.59	-64.54
CC[NH+]1CCN(CC2=CC=CC=C2CNC(=O)C2=CC=C(C)C(C(=O)[O-])=C2)CC1	REAL300004429184	0	58	0.0	-79.55	439.94	10.70	-68.85
CCN1CC[NH+](CC2=CC=CC=C2CNC(=O)C2=CC=C(C)C(C(=O)[O-])=C2)CC1	REAL300004429184	1	58	0.0	-73.42	436.59	10.63	-62.79
CC[NH+]1CCN(CC2=CC=CC=C2CNC(=O)C2=CN=CC(C(=O)[O-])=C2)CC1	REAL300004429185	0	54	0.0	-65.55	415.59	8.27	-57.28
CCN1CC[NH+](CC2=CC=CC=C2CNC(=O)C2=CN=CC(C(=O)[O-])=C2)CC1	REAL300004429185	1	54	0.0	-67.59	415.41	8.26	-59.33
CC[NH+]1CCN(CC2=CC=CC=C2CNC(=O)C2=CC(C(=O)[O-])=CN=C2C)CC1	REAL300004429186	0	57	0.0	-43.54	435.56	8.35	-35.19
CCN1CC[NH+](CC2=CC=CC=C2CNC(=O)C2=CC(C(=O)[O-])=CN=C2C)CC1	REAL300004429186	1	57	0.0	-54.86	432.09	8.79	-46.07
CC[NH+]1CCN(CC2=CC=CC=C2CNC(=O)CN2C=CC(C(=O)[O-])=N2)CC1	REAL300004429187	0	55	0.0	-101.07	429.06	7.75	-93.32
CCN1CC[NH+](CC2=CC=CC=C2CNC(=O)CN2C=CC(C(=O)[O-])=N2)CC1	REAL300004429187	1	55	0.0	-90.97	425.69	8.20	-82.77
CC[NH+]1CCN(CC2=CC=CC=C2CNC(=O)[C@H]2CC[C@H]2C(=O)[O-])CC1	REAL300004429188	0	55	0.0	-81.04	401.85	8.45	-72.59
CCN1CC[NH+](CC2=CC=CC=C2CNC(=O)[C@H]2CC[C@H]2C(=O)[O-])CC1	REAL300004429188	1	55	0.0	-40.06	409.65	8.11	-31.95
CC[NH+]1CCN(CC2=CC=CC=C2CNC(=O)[C@H]2CC[C@H]2C(=O)[O-])CC1	REAL300004429189	0	55	0.0	-81.04	401.85	8.45	-72.59
CCN1CC[NH+](CC2=CC=CC=C2CNC(=O)[C@H]2CC[C@H]2C(=O)[O-])CC1	REAL300004429189	1	55	0.0	-40.06	409.65	8.11	-31.95
CC[NH+]1CCN(CC2=CC=CC=C2CNC(=O)[C@H]2C[C@H]2C(=O)[O-])CC1	REAL300004429190	0	52	0.0	-83.60	396.43	8.55	-75.05
CCN1CC[NH+](CC2=CC=CC=C2CNC(=O)[C@H]2C[C@H]2C(=O)[O-])CC1	REAL300004429190	1	52	0.0	-71.06	393.38	8.58	-62.48
CC[NH+]1CCN(CC2=CC=CC=C2CNC(=O)C2=C(C)C=C(C(=O)[O-])O2)CC1	REAL300004429191	0	55	0.0	-44.40	427.68	9.34	-35.06
CCN1CC[NH+](CC2=CC=CC=C2CNC(=O)C2=C(C)C=C(C(=O)[O-])O2)CC1	REAL300004429191	1	55	0.0	-55.74	424.73	9.16	-46.58
CCC(C(=O)[O-])C(=O)NCC1=CC=CC=C1CN1CC[NH+](CC)CC1	REAL300004429192	0	54	0.0	-58.09	408.09	8.19	-49.90
CCC(C(=O)[O-])C(=O)NCC1=CC=CC=C1C[NH+]1CCN(CC)CC1	REAL300004429192	1	54	0.0	-40.90	400.80	7.58	-33.32
CC[NH+]1CCN(CC2=CC=CC=C2CNC(=O)C(C(=O)[O-])C(C)C)CC1	REAL300004429193	0	57	0.0	-59.76	423.65	8.59	-51.17
CCN1CC[NH+](CC2=CC=CC=C2CNC(=O)C(C(=O)[O-])C(C)C)CC1	REAL300004429193	1	57	0.0	-44.42	422.45	8.09	-36.33
CC[NH+]1CCN(CC2=CC=CC=C2CNC(=O)[C@H]2CCCC[C@H]2C(=O)[O-])CC1	REAL300004429194	0	61	0.0	-66.18	439.21	10.53	-55.65
CCN1CC[NH+](CC2=CC=CC=C2CNC(=O)[C@H]2CCCC[C@H]2C(=O)[O-])CC1	REAL300004429194	1	61	0.0	-57.34	432.97	10.80	-46.54
CC[NH+]1CCN(CC2=CC=CC=C2CNC(=O)[C@@H]2C[C@H]2C(=O)[O-])CC1	REAL300004429195	0	52	0.0	-65.92	399.47	8.00	-57.92
CCN1CC[NH+](CC2=CC=CC=C2CNC(=O)[C@@H]2C[C@H]2C(=O)[O-])CC1	REAL300004429195	1	52	0.0	-65.10	395.30	8.48	-56.62
CC[NH+]1CCN(CC2=CC=CC=C2CNC(=O)C2CC3(CC3C(=O)[O-])C2)CC1	REAL300004429196	0	59	0.0	-76.84	444.41	10.06	-66.78
CCN1CC[NH+](CC2=CC=CC=C2CNC(=O)C2CC3(CC3C(=O)[O-])C2)CC1	REAL300004429196	1	59	0.0	-77.12	442.63	9.42	-67.70
CC[NH+]1CCN(CC2=CC=CC=C2CNC(=O)[C@H]2C[C@@H](C(=O)[O-])C2)CC1	REAL300004429197	0	55	0.0	-78.35	414.60	8.69	-69.66
CCN1CC[NH+](CC2=CC=CC=C2CNC(=O)[C@H]2C[C@@H](C(=O)[O-])C2)CC1	REAL300004429197	1	55	0.0	-68.65	413.65	8.10	-60.55
CC[NH+]1CCN(CC2=CC=CC=C2CNC(=O)[C@H]2C[C@]2(C(=O)[O-])C(C)C)CC1	REAL300004429198	0	61	0.0	-77.61	458.14	10.64	-66.97
CCN1CC[NH+](CC2=CC=CC=C2CNC(=O)[C@H]2C[C@]2(C(=O)[O-])C(C)C)CC1	REAL300004429198	1	61	0.0	-71.86	447.85	11.14	-60.72
CC[NH+]1CCN(CC2=CC=CC=C2CNC(=O)C2=CC(C(=O)[O-])=CC=C2C)CC1	REAL300004429199	0	58	0.0	-43.38	438.86	10.09	-33.29
CCN1CC[NH+](CC2=CC=CC=C2CNC(=O)C2=CC(C(=O)[O-])=CC=C2C)CC1	REAL300004429199	1	58	0.0	-55.80	437.03	10.61	-45.19
CC[NH+]1CCN(CC2=CC=CC=C2CNC(=O)C2CC(C)(C(=O)[O-])C2)CC1	REAL300004429200	0	58	0.0	-66.13	428.03	9.12	-57.01
CCN1CC[NH+](CC2=CC=CC=C2CNC(=O)C2CC(C)(C(=O)[O-])C2)CC1	REAL300004429200	1	58	0.0	-65.61	430.73	8.49	-57.12
CC[NH+]1CCN(CC2=CC=CC=C2CNC(=O)C2=C(C(=O)[O-])SC=C2)CC1	REAL300004429201	0	52	0.0	-76.93	410.23	10.15	-66.78
CCN1CC[NH+](CC2=CC=CC=C2CNC(=O)C2=C(C(=O)[O-])SC=C2)CC1	REAL300004429201	1	52	0.0	-70.02	407.32	9.90	-60.12
CC[NH+]1CCN(CC2=CC=CC=C2CNC(=O)C2=CC(C(=O)[O-])=NN2)CC1	REAL300004429202	0	52	0.0	-64.77	405.12	6.82	-57.95
CCN1CC[NH+](CC2=CC=CC=C2CNC(=O)C2=CC(C(=O)[O-])=NN2)CC1	REAL300004429202	1	52	0.0	-70.22	404.34	6.50	-63.72
CC[NH+]1CCN(CC2=CC=CC=C2CNC(=O)C2=CN=CC(C(=O)[O-])=C2C)CC1	REAL300004429203	0	57	0.0	-62.26	426.66	9.00	-53.26
CCN1CC[NH+](CC2=CC=CC=C2CNC(=O)C2=CN=CC(C(=O)[O-])=C2C)CC1	REAL300004429203	1	57	0.0	-66.52	425.84	8.74	-57.78
CCCC(C(=O)[O-])C(=O)NCC1=CC=CC=C1CN1CC[NH+](CC)CC1	REAL300004429204	0	57	0.0	-58.38	429.59	8.97	-49.41
CCCC(C(=O)[O-])C(=O)NCC1=CC=CC=C1C[NH+]1CCN(CC)CC1	REAL300004429204	1	57	0.0	-44.84	427.87	8.30	-36.54
CC[NH+]1CCN(CC2=CC=CC=C2CNC(=O)C2=CC=C(C(=O)[O-])C=C2C)CC1	REAL300004429205	0	58	0.0	-61.07	435.74	10.44	-50.63
CCN1CC[NH+](CC2=CC=CC=C2CNC(=O)C2=CC=C(C(=O)[O-])C=C2C)CC1	REAL300004429205	1	58	0.0	-68.01	436.75	10.58	-57.43
CC[NH+]1CCN(CC2=CC=CC=C2CNC(=O)C2CC3(CC(C(=O)[O-])C3)C2)CC1	REAL300004429206	0	62	0.0	-74.47	464.23	10.61	-63.86
CCN1CC[NH+](CC2=CC=CC=C2CNC(=O)C2CC3(CC(C(=O)[O-])C3)C2)CC1	REAL300004429206	1	62	0.0	-75.76	462.54	9.94	-65.82
CC[NH+]1CCN(CC2=CC=CC=C2CNC(=O)C2=CC=C(C(=O)[O-])N2C)CC1	REAL300004429207	0	56	0.0	-63.47	423.22	9.43	-54.04
CCN1CC[NH+](CC2=CC=CC=C2CNC(=O)C2=CC=C(C(=O)[O-])N2C)CC1	REAL300004429207	1	56	0.0	-70.85	423.70	8.40	-62.45
CC[NH+]1CCN(CC2=CC=CC=C2CNC(=O)C2(C(=O)[O-])CC=CC2)CC1	REAL300004429208	0	56	0.0	-68.75	419.78	9.27	-59.48
CCN1CC[NH+](CC2=CC=CC=C2CNC(=O)C2(C(=O)[O-])CC=CC2)CC1	REAL300004429208	1	56	0.0	-62.16	418.02	8.62	-53.54
CC[NH+]1CCN(CC2=CC=CC=C2CNC(=O)C2=C(C(=O)[O-])C(C)=NN2)CC1	REAL300004429209	0	55	0.0	-70.19	416.71	8.24	-61.95
CCN1CC[NH+](CC2=CC=CC=C2CNC(=O)C2=C(C(=O)[O-])C(C)=NN2)CC1	REAL300004429209	1	55	0.0	-65.53	415.99	7.89	-57.64
CC[NH+]1CCN(CC2=CC=CC=C2CNC(=O)CC2(CC(=O)[O-])CC2)CC1	REAL300004429210	0	58	0.0	-47.94	434.00	9.63	-38.31
CCN1CC[NH+](CC2=CC=CC=C2CNC(=O)CC2(CC(=O)[O-])CC2)CC1	REAL300004429210	1	58	0.0	-65.98	431.91	9.72	-56.26
CC[NH+]1CCN(CC2=CC=CC=C2CNC(=O)C2=CSC(C(=O)[O-])=N2)CC1	REAL300004429211	0	51	0.0	-41.90	413.86	7.33	-34.57
CCN1CC[NH+](CC2=CC=CC=C2CNC(=O)C2=CSC(C(=O)[O-])=N2)CC1	REAL300004429211	1	51	0.0	-51.49	410.16	7.21	-44.28
CC[NH+]1CCN(CC2=CC=CC=C2CNC(=O)C(OC)C(=O)[O-])CC1	REAL300004429212	0	52	0.0	-59.99	399.44	7.43	-52.56
CCN1CC[NH+](CC2=CC=CC=C2CNC(=O)C(OC)C(=O)[O-])CC1	REAL300004429212	1	52	0.0	-47.00	397.62	6.79	-40.21
CC[NH+]1CCN(CC2=CC=CC=C2CNC(=O)[C@@]2(C)C[C@H]2C(=O)[O-])CC1	REAL300004429213	0	55	0.0	-85.70	415.87	9.07	-76.63
CCN1CC[NH+](CC2=CC=CC=C2CNC(=O)[C@@]2(C)C[C@H]2C(=O)[O-])CC1	REAL300004429213	1	55	0.0	-35.88	413.98	8.07	-27.81
CC[NH+]1CCN(CC2=CC=CC=C2CNC(=O)C23CC(C(=O)[O-])(C2)CO3)CC1	REAL300004429214	0	57	0.0	-65.69	434.11	7.26	-58.43
CCN1CC[NH+](CC2=CC=CC=C2CNC(=O)C23CC(C(=O)[O-])(C2)CO3)CC1	REAL300004429214	1	57	0.0	-59.91	428.68	7.74	-52.17
CC[NH+]1CCN(CC2=CC=CC=C2CNC(=O)C(C)C(=O)[O-])CC1	REAL300004429215	0	51	0.0	-67.44	383.89	8.29	-59.15
CCN1CC[NH+](CC2=CC=CC=C2CNC(=O)C(C)C(=O)[O-])CC1	REAL300004429215	1	51	0.0	-62.57	380.72	8.73	-53.84
CC[NH+]1CCN(CC2=CC=CC=C2CNC(=O)C2(C(=O)[O-])CC2C)CC1	REAL300004429216	0	55	0.0	-56.33	409.87	9.00	-47.33
CCN1CC[NH+](CC2=CC=CC=C2CNC(=O)C2(C(=O)[O-])CC2C)CC1	REAL300004429216	1	55	0.0	-42.48	408.06	8.35	-34.13
CC[NH+]1CCN(CC2=CC=CC=C2CNC(=O)C2(C(=O)[O-])CC3(CCC3)C2)CC1	REAL300004429217	0	62	0.0	-67.39	458.98	10.47	-56.92
CCN1CC[NH+](CC2=CC=CC=C2CNC(=O)C2(C(=O)[O-])CC3(CCC3)C2)CC1	REAL300004429217	1	62	0.0	-58.87	452.66	9.79	-49.08
CC[NH+]1CCN(CC2=CC=CC=C2CNC(=O)C2=C(C(=O)[O-])C=NN2C)CC1	REAL300004429218	0	55	0.0	-81.04	429.47	7.30	-73.74
CCN1CC[NH+](CC2=CC=CC=C2CNC(=O)C2=C(C(=O)[O-])C=NN2C)CC1	REAL300004429218	1	55	0.0	-77.07	427.32	6.53	-70.54
CC[NH+]1CCN(CC2=CC=CC=C2CNC(=O)C2=CC=CC(C(=O)[O-])=C2C)CC1	REAL300004429219	0	58	0.0	-76.34	430.26	10.26	-66.08
CCN1CC[NH+](CC2=CC=CC=C2CNC(=O)C2=CC=CC(C(=O)[O-])=C2C)CC1	REAL300004429219	1	58	0.0	-74.15	429.97	10.51	-63.64
C=C1CCC1(C(=O)[O-])C(=O)NCC1=CC=CC=C1CN1CC[NH+](CC)CC1	REAL300004429220	0	56	0.0	-57.58	423.64	9.19	-48.39
C=C1CCC1(C(=O)[O-])C(=O)NCC1=CC=CC=C1C[NH+]1CCN(CC)CC1	REAL300004429220	1	56	0.0	-58.60	421.68	8.54	-50.06
CC[NH+]1CCN(CC2=CC=CC=C2CNC(=O)C2=CC(C(=O)[O-])=CS2)CC1	REAL300004429221	0	52	0.0	-70.15	414.63	9.02	-61.13
CCN1CC[NH+](CC2=CC=CC=C2CNC(=O)C2=CC(C(=O)[O-])=CS2)CC1	REAL300004429221	1	52	0.0	-68.89	413.71	9.09	-59.80
CC[NH+]1CCN(CC2=CC=CC=C2CNC(=O)[C@@]2(C(C)C)C[C@H]2C(=O)[O-])CC1	REAL300004429222	0	61	0.0	-84.01	450.65	10.78	-73.23
CCN1CC[NH+](CC2=CC=CC=C2CNC(=O)[C@@]2(C(C)C)C[C@H]2C(=O)[O-])CC1	REAL300004429222	1	61	0.0	-42.86	448.99	8.90	-33.96
CC[NH+]1CCN(CC2=CC=CC=C2CNC(=O)[C@H]2[C@@H](C(=O)[O-])C2(C)C)CC1	REAL300004429223	0	58	0.0	-80.56	428.54	9.65	-70.91
CCN1CC[NH+](CC2=CC=CC=C2CNC(=O)[C@H]2[C@@H](C(=O)[O-])C2(C)C)CC1	REAL300004429223	1	58	0.0	-68.19	427.14	9.60	-58.59
CC1CC(C)C[NH+](CC2=CC=C(CNC(=O)C3=CC=C(C(=O)[O-])C=C3)C=C2)C1	REAL300004429224	0	56	0.0	-75.72	436.57	12.15	-63.57
CC1CC(C)C[NH+](CC2=CC=C(CNC(=O)C3=CC=CC(C(=O)[O-])=C3)C=C2)C1	REAL300004429225	0	56	0.0	-86.98	436.57	12.14	-74.84
CC1CC(C)C[NH+](CC2=CC=C(CNC(=O)C3=CC=C(C(=O)[O-])S3)C=C2)C1	REAL300004429226	0	53	0.0	-69.71	430.86	11.30	-58.41
CC1CC(C)C[NH+](CC2=CC=C(CNC(=O)C3=CC=CC(C(=O)[O-])=N3)C=C2)C1	REAL300004429227	0	55	0.0	-66.16	434.68	10.41	-55.75
CC1CC(C)C[NH+](CC2=CC=C(CNC(=O)C3=CC=NC(C(=O)[O-])=C3)C=C2)C1	REAL300004429228	0	55	0.0	-88.37	432.66	10.38	-77.99
CC1CC(C)C[NH+](CC2=CC=C(CNC(=O)C3=CC=C(C(=O)[O-])O3)C=C2)C1	REAL300004429229	0	53	0.0	-65.72	423.00	10.53	-55.19
CC1CC(C)C[NH+](CC2=CC=C(CNC(=O)CC3=CC=CC(C(=O)[O-])=C3)C=C2)C1	REAL300004429230	0	59	0.0	-86.89	461.24	12.81	-74.08
CC1CC(C)C[NH+](CC2=CC=C(CNC(=O)C3(C(=O)[O-])CC3)C=C2)C1	REAL300004429231	0	53	0.0	-62.41	409.19	10.70	-51.71
CC1CC(C)C[NH+](CC2=CC=C(CNC(=O)C3(C(=O)[O-])CC3)C=C2)C1	REAL300004429232	0	53	0.0	-62.41	409.19	10.70	-51.71
CC1CC(C)C[NH+](CC2=CC=C(CNC(=O)C3CCCC(C(=O)[O-])C3)C=C2)C1	REAL300004429233	0	62	0.0	-85.13	462.68	12.38	-72.75
CC1CC(C)C[NH+](CC2=CC=C(CNC(=O)C3=CC=C(C(=O)[O-])N=C3)C=C2)C1	REAL300004429234	0	55	0.0	-75.35	432.45	10.37	-64.98
CC1CC(C)C[NH+](CC2=CC=C(CNC(=O)C3=CC=C(C(=O)[O-])C=N3)C=C2)C1	REAL300004429235	0	55	0.0	-67.08	427.26	10.41	-56.67
CC1CC(C)C[NH+](CC2=CC=C(CNC(=O)CC(C)(C)CC(=O)[O-])C=C2)C1	REAL300004429236	0	61	0.0	-76.66	445.72	11.57	-65.09
CC1CC(C)C[NH+](CC2=CC=C(CNC(=O)C3=CC=C(C(=O)[O-])C=C3F)C=C2)C1	REAL300004429237	0	56	0.0	-76.02	441.09	12.21	-63.81
CC1CC(C)C[NH+](CC2=CC=C(CNC(=O)C3=CN=C(C(=O)[O-])C=N3)C=C2)C1	REAL300004429238	0	54	0.0	-69.49	429.55	8.55	-60.94
CC1CC(C)C[NH+](CC2=CC=C(CNC(=O)[C@H]3CC[C@H](C(=O)[O-])CC3)C=C2)C1	REAL300004429239	0	62	0.0	-76.17	462.69	12.38	-63.79
CC1CC(C)C[NH+](CC2=CC=C(CNC(=O)C3CCC(C(=O)[O-])CC3)C=C2)C1	REAL300004429240	0	62	0.0	-76.18	462.69	12.38	-63.80
CC1CC(C)C[NH+](CC2=CC=C(CNC(=O)CC3=CC=C(C(=O)[O-])C=C3)C=C2)C1	REAL300004429241	0	59	0.0	-87.89	461.24	12.82	-75.07
CC1CC(C)C[NH+](CC2=CC=C(CNC(=O)CN3C=C(C(=O)[O-])N=N3)C=C2)C1	REAL300004429242	0	55	0.0	-89.78	438.39	8.80	-80.98
CC1=NC(C(=O)NCC2=CC=C(C[NH+]3CC(C)CC(C)C3)C=C2)=CC=C1C(=O)[O-]	REAL300004429243	0	58	0.0	-67.62	450.24	10.92	-56.70
CC1CC(C)C[NH+](CC2=CC=C(CNC(=O)C3=CC=C(C(=O)[O-])C=C3)C=C2)C1	REAL300004429244	0	56	0.0	-75.72	436.57	12.15	-63.57
CC1CC(C)C[NH+](CC2=CC=C(CNC(=O)[C@H]3CC[C@@H](C(=O)[O-])C3)C=C2)C1	REAL300004429245	0	59	0.0	-83.45	445.03	11.69	-71.76
CC1CC(C)C[NH+](CC2=CC=C(CNC(=O)C3=CC=CC(CC(=O)[O-])=C3)C=C2)C1	REAL300004429246	0	59	0.0	-81.06	452.05	12.91	-68.15
CC1CC(C)C[NH+](CC2=CC=C(CNC(=O)C3=C(CC(=O)[O-])OC=C3)C=C2)C1	REAL300004429247	0	56	0.0	-83.28	439.00	11.05	-72.23
CC1=COC(CC(=O)[O-])=C1C(=O)NCC1=CC=C(C[NH+]2CC(C)CC(C)C2)C=C1	REAL300004429248	0	59	0.0	-82.02	465.86	11.67	-70.35
CC1CC(C)C[NH+](CC2=CC=C(CNC(=O)C3=CC(C(=O)[O-])=CC=N3)C=C2)C1	REAL300004429249	0	55	0.0	-76.75	434.17	10.42	-66.33
CC1CC(C)C[NH+](CC2=CC=C(CNC(=O)C34CC(C(=O)[O-])(C3)C4)C=C2)C1	REAL300004429250	0	57	0.0	-74.43	440.00	11.71	-62.72
CC1CC(C)C[NH+](CC2=CC=C(CNC(=O)C3(C(=O)[O-])CCC3)C=C2)C1	REAL300004429251	0	56	0.0	-64.93	423.36	11.13	-53.80
CC1CC(C)C[NH+](CC2=CC=C(CNC(=O)C(C)(C)C(=O)[O-])C=C2)C1	REAL300004429252	0	55	0.0	-83.13	416.45	11.35	-71.78
CC1CC(C)C[NH+](CC2=CC=C(CNC(=O)C34CCC(C(=O)[O-])(CC3)C4)C=C2)C1	REAL300004429253	0	63	0.0	-84.10	470.75	12.54	-71.56
CC1CC(C)C[NH+](CC2=CC=C(CNC(=O)CC(C)(C)CC(=O)[O-])C=C2)C1	REAL300004429254	0	61	0.0	-76.66	445.72	11.57	-65.09
CC1CC(C)C[NH+](CC2=CC=C(CNC(=O)CCCC(=O)[O-])C=C2)C1	REAL300004429255	0	55	0.0	-80.51	423.37	10.75	-69.76
CC(CC(=O)[O-])CC(=O)NCC1=CC=C(C[NH+]2CC(C)CC(C)C2)C=C1	REAL300004429256	0	58	0.0	-79.14	435.97	11.19	-67.95
CC1CC(C)C[NH+](CC2=CC=C(CNC(=O)C3=NOC(C(=O)[O-])=C3)C=C2)C1	REAL300004429257	0	52	0.0	-66.27	417.44	9.71	-56.56
CC1CC(C)C[NH+](CC2=CC=C(CNC(=O)C3(C(=O)[O-])CCCC3)C=C2)C1	REAL300004429258	0	59	0.0	-67.21	438.47	11.92	-55.29
CC1=C(C(=O)NCC2=CC=C(C[NH+]3CC(C)CC(C)C3)C=C2)C=C(C(=O)[O-])O1	REAL300004429259	0	56	0.0	-69.22	432.99	11.30	-57.92
CC1=C(C(=O)[O-])OC(C(=O)NCC2=CC=C(C[NH+]3CC(C)CC(C)C3)C=C2)=C1	REAL300004429260	0	56	0.0	-65.67	434.21	11.12	-54.55
CC1CC(C)C[NH+](CC2=CC=C(CNC(=O)CN3C=C(C(=O)[O-])C=N3)C=C2)C1	REAL300004429261	0	56	0.0	-86.19	443.31	10.29	-75.90
CC1CC(C)C[NH+](CC2=CC=C(CNC(=O)C3=CC=C(C=CC(=O)[O-])O3)C=C2)C1	REAL300004429262	0	57	0.0	-67.93	456.13	11.72	-56.21
CC1CC(C)C[NH+](CC2=CC=C(CNC(=O)C3(C(=O)[O-])CC4(CCC4)C3)C=C2)C1	REAL300004429263	0	63	0.0	-64.85	467.71	12.84	-52.01
CC1CC(C)C[NH+](CC2=CC=C(CNC(=O)CCSCC(=O)[O-])C=C2)C1	REAL300004429264	0	56	0.0	-74.64	446.40	11.33	-63.31
CC1CC(C)C[NH+](CC2=CC=C(CNC(=O)C3=CC=C(C(=O)[O-])C=N3)C=C2)C1	REAL300004429265	0	55	0.0	-67.08	427.26	10.41	-56.67
CC1CC(C)C[NH+](CC2=CC=C(CNC(=O)COCC(=O)[O-])C=C2)C1	REAL300004429266	0	53	0.0	-82.96	415.50	10.00	-72.96
CC1CC(C)C[NH+](CC2=CC=C(CNC(=O)C3=CC(C(=O)[O-])=NN3C)C=C2)C1	REAL300004429267	0	56	0.0	-73.90	438.52	9.80	-64.10
C[C@@H]1C[C@H](C(=O)NCC2=CC=C(C[NH+]3CC(C)CC(C)C3)C=C2)O[C@H]1C(=O)[O-]	REAL300004429268	0	60	0.0	-83.69	458.91	11.66	-72.03
CC1CC(C)C[NH+](CC2=CC=C(CNC(=O)C(C)(C)CCC(=O)[O-])C=C2)C1	REAL300004429269	0	61	0.0	-82.28	454.53	11.69	-70.59
CC1CC(C)C[NH+](CC2=CC=C(CNC(=O)C3=CC=C(CC(=O)[O-])C=C3)C=C2)C1	REAL300004429270	0	59	0.0	-74.08	458.75	12.92	-61.16
CC1CC(C)C[NH+](CC2=CC=C(CNC(=O)C=CC3=CC(C(=O)[O-])=CO3)C=C2)C1	REAL300004429271	0	57	0.0	-77.20	455.64	11.57	-65.63
CC1CC(C)C[NH+](CC2=CC=C(CNC(=O)C=CC3=CC=C(C(=O)[O-])O3)C=C2)C1	REAL300004429272	0	57	0.0	-72.96	457.17	11.95	-61.01
CC1CC(C)C[NH+](CC2=CC=C(CNC(=O)[C@H]3CC[C@@H](C(=O)[O-])C3)C=C2)C1	REAL300004429273	0	59	0.0	-83.45	445.03	11.69	-71.76
CC1=CC=C(C(=O)NCC2=CC=C(C[NH+]3CC(C)CC(C)C3)C=C2)C=C1C(=O)[O-]	REAL300004429274	0	59	0.0	-86.67	452.56	12.68	-73.99
CC1CC(C)C[NH+](CC2=CC=C(CNC(=O)C3=CN=CC(C(=O)[O-])=C3)C=C2)C1	REAL300004429275	0	55	0.0	-78.31	431.73	10.35	-67.96
CC1=NC=C(C(=O)[O-])C=C1C(=O)NCC1=CC=C(C[NH+]2CC(C)CC(C)C2)C=C1	REAL300004429276	0	58	0.0	-63.70	448.02	11.00	-52.70
CC1CC(C)C[NH+](CC2=CC=C(CNC(=O)CN3C=CC(C(=O)[O-])=N3)C=C2)C1	REAL300004429277	0	56	0.0	-97.60	435.93	10.31	-87.29
CC1CC(C)C[NH+](CC2=CC=C(CNC(=O)[C@H]3CC[C@H]3C(=O)[O-])C=C2)C1	REAL300004429278	0	56	0.0	-74.37	418.45	11.01	-63.36
CC1CC(C)C[NH+](CC2=CC=C(CNC(=O)[C@H]3CC[C@H]3C(=O)[O-])C=C2)C1	REAL300004429279	0	56	0.0	-74.37	418.45	11.01	-63.36
CC1CC(C)C[NH+](CC2=CC=C(CNC(=O)[C@H]3C[C@H]3C(=O)[O-])C=C2)C1	REAL300004429280	0	53	0.0	-85.08	410.23	10.57	-74.51
CC1=C(C(=O)NCC2=CC=C(C[NH+]3CC(C)CC(C)C3)C=C2)OC(C(=O)[O-])=C1	REAL300004429281	0	56	0.0	-65.96	440.81	11.21	-54.75
CCC(C(=O)[O-])C(=O)NCC1=CC=C(C[NH+]2CC(C)CC(C)C2)C=C1	REAL300004429282	0	55	0.0	-64.16	415.03	10.77	-53.39
CC(C)C(C(=O)[O-])C(=O)NCC1=CC=C(C[NH+]2CC(C)CC(C)C2)C=C1	REAL300004429283	0	58	0.0	-66.74	437.43	11.15	-55.59
CC1CC(C)C[NH+](CC2=CC=C(CNC(=O)[C@H]3CCCC[C@H]3C(=O)[O-])C=C2)C1	REAL300004429284	0	62	0.0	-82.78	443.22	12.91	-69.87
CC1CC(C)C[NH+](CC2=CC=C(CNC(=O)[C@@H]3C[C@H]3C(=O)[O-])C=C2)C1	REAL300004429285	0	53	0.0	-74.63	412.94	10.67	-63.96
CC1CC(C)C[NH+](CC2=CC=C(CNC(=O)C3CC4(CC4C(=O)[O-])C3)C=C2)C1	REAL300004429286	0	60	0.0	-88.81	454.53	13.29	-75.52
CC1CC(C)C[NH+](CC2=CC=C(CNC(=O)[C@H]3C[C@@H](C(=O)[O-])C3)C=C2)C1	REAL300004429287	0	56	0.0	-80.86	428.30	11.13	-69.73
CC(C)[C@@]1(C(=O)[O-])C[C@@H]1C(=O)NCC1=CC=C(C[NH+]2CC(C)CC(C)C2)C=C1	REAL300004429288	0	62	0.0	-84.04	469.83	13.19	-70.85
CC1=CC=C(C(=O)[O-])C=C1C(=O)NCC1=CC=C(C[NH+]2CC(C)CC(C)C2)C=C1	REAL300004429289	0	59	0.0	-66.30	452.61	12.81	-53.49
CC1CC(C)C[NH+](CC2=CC=C(CNC(=O)C3CC(C)(C(=O)[O-])C3)C=C2)C1	REAL300004429290	0	59	0.0	-70.30	445.73	11.55	-58.75
CC1CC(C)C[NH+](CC2=CC=C(CNC(=O)C3=C(C(=O)[O-])SC=C3)C=C2)C1	REAL300004429291	0	53	0.0	-88.72	424.35	12.08	-76.64
CC1CC(C)C[NH+](CC2=CC=C(CNC(=O)C3=CC(C(=O)[O-])=NN3)C=C2)C1	REAL300004429292	0	53	0.0	-79.65	413.72	8.56	-71.09
CC1=C(C(=O)[O-])C=NC=C1C(=O)NCC1=CC=C(C[NH+]2CC(C)CC(C)C2)C=C1	REAL300004429293	0	58	0.0	-75.88	442.21	10.90	-64.98
CCCC(C(=O)[O-])C(=O)NCC1=CC=C(C[NH+]2CC(C)CC(C)C2)C=C1	REAL300004429294	0	58	0.0	-64.62	437.68	11.43	-53.19
CC1=CC(C(=O)[O-])=CC=C1C(=O)NCC1=CC=C(C[NH+]2CC(C)CC(C)C2)C=C1	REAL300004429295	0	59	0.0	-75.41	452.59	12.82	-62.59
CC1CC(C)C[NH+](CC2=CC=C(CNC(=O)C3CC4(CC(C(=O)[O-])C4)C3)C=C2)C1	REAL300004429296	0	63	0.0	-78.75	477.52	13.00	-65.75
CC1CC(C)C[NH+](CC2=CC=C(CNC(=O)C3=CC=C(C(=O)[O-])N3C)C=C2)C1	REAL300004429297	0	57	0.0	-76.32	432.48	11.35	-64.97
CC1CC(C)C[NH+](CC2=CC=C(CNC(=O)C3(C(=O)[O-])CC=CC3)C=C2)C1	REAL300004429298	0	57	0.0	-67.19	433.06	11.67	-55.52
CC1=NNC(C(=O)NCC2=CC=C(C[NH+]3CC(C)CC(C)C3)C=C2)=C1C(=O)[O-]	REAL300004429299	0	56	0.0	-82.57	432.12	9.95	-72.62
CC1CC(C)C[NH+](CC2=CC=C(CNC(=O)CC3(CC(=O)[O-])CC3)C=C2)C1	REAL300004429300	0	59	0.0	-73.63	448.12	11.88	-61.75
CC1CC(C)C[NH+](CC2=CC=C(CNC(=O)C3=CSC(C(=O)[O-])=N3)C=C2)C1	REAL300004429301	0	52	0.0	-63.73	426.24	9.28	-54.45
COC(C(=O)[O-])C(=O)NCC1=CC=C(C[NH+]2CC(C)CC(C)C2)C=C1	REAL300004429302	0	53	0.0	-68.69	412.60	9.85	-58.84
CC1CC(C)C[NH+](CC2=CC=C(CNC(=O)[C@@]3(C)C[C@H]3C(=O)[O-])C=C2)C1	REAL300004429303	0	56	0.0	-71.03	432.20	11.13	-59.90
CC1CC(C)C[NH+](CC2=CC=C(CNC(=O)C34CC(C(=O)[O-])(C3)CO4)C=C2)C1	REAL300004429304	0	58	0.0	-71.26	446.43	9.73	-61.53
CC(C(=O)[O-])C(=O)NCC1=CC=C(C[NH+]2CC(C)CC(C)C2)C=C1	REAL300004429305	0	52	0.0	-80.67	397.66	10.83	-69.84
CC1CC1(C(=O)[O-])C(=O)NCC1=CC=C(C[NH+]2CC(C)CC(C)C2)C=C1	REAL300004429306	0	56	0.0	-62.31	423.05	11.41	-50.90
CC1CC(C)C[NH+](CC2=CC=C(CNC(=O)C3(C(=O)[O-])CC4(CCC4)C3)C=C2)C1	REAL300004429307	0	63	0.0	-64.85	467.71	12.84	-52.01
CC1CC(C)C[NH+](CC2=CC=C(CNC(=O)C3=C(C(=O)[O-])C=NN3C)C=C2)C1	REAL300004429308	0	56	0.0	-78.62	442.54	9.56	-69.06
CC1=C(C(=O)[O-])C=CC=C1C(=O)NCC1=CC=C(C[NH+]2CC(C)CC(C)C2)C=C1	REAL300004429309	0	59	0.0	-83.52	446.72	12.69	-70.83
C=C1CCC1(C(=O)[O-])C(=O)NCC1=CC=C(C[NH+]2CC(C)CC(C)C2)C=C1	REAL300004429310	0	57	0.0	-66.05	436.76	11.61	-54.44
CC1CC(C)C[NH+](CC2=CC=C(CNC(=O)C3=CC(C(=O)[O-])=CS3)C=C2)C1	REAL300004429311	0	53	0.0	-81.85	429.79	11.14	-70.71
CC(C)[C@]1(C(=O)NCC2=CC=C(C[NH+]3CC(C)CC(C)C3)C=C2)C[C@H]1C(=O)[O-]	REAL300004429312	0	62	0.0	-71.54	465.98	12.25	-59.29
CC1CC(C)C[NH+](CC2=CC=C(CNC(=O)[C@H]3[C@@H](C(=O)[O-])C3(C)C)C=C2)C1	REAL300004429313	0	59	0.0	-78.72	443.20	11.68	-67.04
CC1CC(C)C[NH+](CC2=CC=CC=C2CNC(=O)C2=CC=C(C(=O)[O-])C=C2)C1	REAL300004429314	0	56	0.0	-67.30	427.63	13.00	-54.30
CC1CC(C)C[NH+](CC2=CC=CC=C2CNC(=O)C2=CC=CC(C(=O)[O-])=C2)C1	REAL300004429315	0	56	0.0	-75.38	427.56	13.03	-62.35
CC1CC(C)C[NH+](CC2=CC=CC=C2CNC(=O)C2=CC=C(C(=O)[O-])S2)C1	REAL300004429316	0	53	0.0	-60.88	421.98	12.16	-48.72
CC1CC(C)C[NH+](CC2=CC=CC=C2CNC(=O)C2=CC=CC(C(=O)[O-])=N2)C1	REAL300004429317	0	55	0.0	-54.13	424.82	11.32	-42.81
CC1CC(C)C[NH+](CC2=CC=CC=C2CNC(=O)C2=CC=NC(C(=O)[O-])=C2)C1	REAL300004429318	0	55	0.0	-77.82	423.65	11.25	-66.57
CC1CC(C)C[NH+](CC2=CC=CC=C2CNC(=O)C2=CC=C(C(=O)[O-])O2)C1	REAL300004429319	0	53	0.0	-56.26	413.85	11.44	-44.82
CC1CC(C)C[NH+](CC2=CC=CC=C2CNC(=O)CC2=CC=CC(C(=O)[O-])=C2)C1	REAL300004429320	0	59	0.0	-71.81	450.98	13.64	-58.17
CC1CC(C)C[NH+](CC2=CC=CC=C2CNC(=O)C2(C(=O)[O-])CC2)C1	REAL300004429321	0	53	0.0	-52.66	402.87	10.90	-41.76
CC1CC(C)C[NH+](CC2=CC=CC=C2CNC(=O)C2(C(=O)[O-])CC2)C1	REAL300004429322	0	53	0.0	-52.66	402.87	10.90	-41.76
CC1CC(C)C[NH+](CC2=CC=CC=C2CNC(=O)C2CCCC(C(=O)[O-])C2)C1	REAL300004429323	0	62	0.0	-82.70	448.31	12.12	-70.58
CC1CC(C)C[NH+](CC2=CC=CC=C2CNC(=O)C2=CC=C(C(=O)[O-])N=C2)C1	REAL300004429324	0	55	0.0	-68.55	426.14	10.57	-57.98
CC1CC(C)C[NH+](CC2=CC=CC=C2CNC(=O)C2=CC=C(C(=O)[O-])C=N2)C1	REAL300004429325	0	55	0.0	-57.85	424.91	11.30	-46.55
CC1CC(C)C[NH+](CC2=CC=CC=C2CNC(=O)CC(C)(C)CC(=O)[O-])C1	REAL300004429326	0	61	0.0	-66.91	435.47	12.40	-54.51
CC1CC(C)C[NH+](CC2=CC=CC=C2CNC(=O)C2=CC=C(C(=O)[O-])C=C2F)C1	REAL300004429327	0	56	0.0	-67.88	431.64	13.06	-54.82
CC1CC(C)C[NH+](CC2=CC=CC=C2CNC(=O)C2=CN=C(C(=O)[O-])C=N2)C1	REAL300004429328	0	54	0.0	-60.52	420.53	9.43	-51.09
CC1CC(C)C[NH+](CC2=CC=CC=C2CNC(=O)[C@H]2CC[C@H](C(=O)[O-])CC2)C1	REAL300004429329	0	62	0.0	-68.72	455.97	12.56	-56.16
CC1CC(C)C[NH+](CC2=CC=CC=C2CNC(=O)C2CCC(C(=O)[O-])CC2)C1	REAL300004429330	0	62	0.0	-71.51	454.65	12.33	-59.18
CC1CC(C)C[NH+](CC2=CC=CC=C2CNC(=O)CC2=CC=C(C(=O)[O-])C=C2)C1	REAL300004429331	0	59	0.0	-81.48	451.70	13.65	-67.83
CC1CC(C)C[NH+](CC2=CC=CC=C2CNC(=O)CN2C=C(C(=O)[O-])N=N2)C1	REAL300004429332	0	55	0.0	-81.34	428.16	9.64	-71.70
CC1=NC(C(=O)NCC2=CC=CC=C2C[NH+]2CC(C)CC(C)C2)=CC=C1C(=O)[O-]	REAL300004429333	0	58	0.0	-58.36	440.62	11.72	-46.64
CC1CC(C)C[NH+](CC2=CC=CC=C2CNC(=O)C2=CC=C(C(=O)[O-])C=C2)C1	REAL300004429334	0	56	0.0	-67.30	427.63	13.00	-54.30
CC1CC(C)C[NH+](CC2=CC=CC=C2CNC(=O)[C@H]2CC[C@@H](C(=O)[O-])C2)C1	REAL300004429335	0	59	0.0	-77.88	430.49	11.59	-66.29
CC1CC(C)C[NH+](CC2=CC=CC=C2CNC(=O)C2=CC=CC(CC(=O)[O-])=C2)C1	REAL300004429336	0	59	0.0	-67.61	449.75	13.78	-53.83
CC1CC(C)C[NH+](CC2=CC=CC=C2CNC(=O)C2=C(CC(=O)[O-])OC=C2)C1	REAL300004429337	0	56	0.0	-63.32	430.13	11.91	-51.41
CC1=COC(CC(=O)[O-])=C1C(=O)NCC1=CC=CC=C1C[NH+]1CC(C)CC(C)C1	REAL300004429338	0	59	0.0	-37.64	455.64	11.52	-26.12
CC1CC(C)C[NH+](CC2=CC=CC=C2CNC(=O)C2=CC(C(=O)[O-])=CC=N2)C1	REAL300004429339	0	55	0.0	-63.85	424.99	11.33	-52.52
CC1CC(C)C[NH+](CC2=CC=CC=C2CNC(=O)C23CC(C(=O)[O-])(C2)C3)C1	REAL300004429340	0	57	0.0	-65.51	425.29	12.41	-53.10
CC1CC(C)C[NH+](CC2=CC=CC=C2CNC(=O)C2(C(=O)[O-])CCC2)C1	REAL300004429341	0	56	0.0	-56.03	417.06	11.34	-44.69
CC1CC(C)C[NH+](CC2=CC=CC=C2CNC(=O)C(C)(C)C(=O)[O-])C1	REAL300004429342	0	55	0.0	-72.68	408.25	11.37	-61.31
CC1CC(C)C[NH+](CC2=CC=CC=C2CNC(=O)C23CCC(C(=O)[O-])(CC2)C3)C1	REAL300004429343	0	63	0.0	-71.76	462.39	12.42	-59.34
CC1CC(C)C[NH+](CC2=CC=CC=C2CNC(=O)CC(C)(C)CC(=O)[O-])C1	REAL300004429344	0	61	0.0	-66.91	435.47	12.40	-54.51
CC1CC(C)C[NH+](CC2=CC=CC=C2CNC(=O)CCCC(=O)[O-])C1	REAL300004429345	0	55	0.0	-69.03	413.10	11.57	-57.46
CC(CC(=O)[O-])CC(=O)NCC1=CC=CC=C1C[NH+]1CC(C)CC(C)C1	REAL300004429346	0	58	0.0	-69.28	425.71	12.02	-57.26
CC1CC(C)C[NH+](CC2=CC=CC=C2CNC(=O)C2=NOC(C(=O)[O-])=C2)C1	REAL300004429347	0	52	0.0	-55.76	408.30	10.60	-45.16
CC1CC(C)C[NH+](CC2=CC=CC=C2CNC(=O)C2(C(=O)[O-])CCCC2)C1	REAL300004429348	0	59	0.0	-62.48	432.69	11.77	-50.71
CC1=C(C(=O)NCC2=CC=CC=C2C[NH+]2CC(C)CC(C)C2)C=C(C(=O)[O-])O1	REAL300004429349	0	56	0.0	-60.74	430.68	12.16	-48.58
CC1=C(C(=O)[O-])OC(C(=O)NCC2=CC=CC=C2C[NH+]2CC(C)CC(C)C2)=C1	REAL300004429350	0	56	0.0	-56.39	431.76	12.02	-44.37
CC1CC(C)C[NH+](CC2=CC=CC=C2CNC(=O)CN2C=C(C(=O)[O-])C=N2)C1	REAL300004429351	0	56	0.0	-76.63	433.04	11.11	-65.52
CC1CC(C)C[NH+](CC2=CC=CC=C2CNC(=O)C2=CC=C(C=CC(=O)[O-])O2)C1	REAL300004429352	0	57	0.0	-60.96	446.88	12.65	-48.31
CC1CC(C)C[NH+](CC2=CC=CC=C2CNC(=O)C2(C(=O)[O-])CC3(CCC3)C2)C1	REAL300004429353	0	63	0.0	-59.23	464.41	12.76	-46.47
CC1CC(C)C[NH+](CC2=CC=CC=C2CNC(=O)CCSCC(=O)[O-])C1	REAL300004429354	0	56	0.0	-65.77	436.13	12.16	-53.61
CC1CC(C)C[NH+](CC2=CC=CC=C2CNC(=O)C2=CC=C(C(=O)[O-])C=N2)C1	REAL300004429355	0	55	0.0	-57.85	424.91	11.30	-46.55
CC1CC(C)C[NH+](CC2=CC=CC=C2CNC(=O)COCC(=O)[O-])C1	REAL300004429356	0	53	0.0	-70.29	405.23	10.82	-59.47
CC1CC(C)C[NH+](CC2=CC=CC=C2CNC(=O)C2=CC(C(=O)[O-])=NN2C)C1	REAL300004429357	0	56	0.0	-65.99	427.64	10.77	-55.22
C[C@@H]1C[C@H](C(=O)NCC2=CC=CC=C2C[NH+]2CC(C)CC(C)C2)O[C@H]1C(=O)[O-]	REAL300004429358	0	60	0.0	-69.21	448.34	12.52	-56.69
CC1CC(C)C[NH+](CC2=CC=CC=C2CNC(=O)C(C)(C)CCC(=O)[O-])C1	REAL300004429359	0	61	0.0	-76.33	446.46	11.66	-64.67
CC1CC(C)C[NH+](CC2=CC=CC=C2CNC(=O)C2=CC=C(CC(=O)[O-])C=C2)C1	REAL300004429360	0	59	0.0	-63.06	449.82	13.78	-49.28
CC1CC(C)C[NH+](CC2=CC=CC=C2CNC(=O)C=CC2=CC(C(=O)[O-])=CO2)C1	REAL300004429361	0	57	0.0	-69.07	446.80	12.44	-56.63
CC1CC(C)C[NH+](CC2=CC=CC=C2CNC(=O)C=CC2=CC=C(C(=O)[O-])O2)C1	REAL300004429362	0	57	0.0	-65.55	450.87	12.16	-53.39
CC1CC(C)C[NH+](CC2=CC=CC=C2CNC(=O)[C@H]2CC[C@@H](C(=O)[O-])C2)C1	REAL300004429363	0	59	0.0	-77.88	430.49	11.59	-66.29
CC1=CC=C(C(=O)NCC2=CC=CC=C2C[NH+]2CC(C)CC(C)C2)C=C1C(=O)[O-]	REAL300004429364	0	59	0.0	-74.64	443.57	13.56	-61.08
CC1CC(C)C[NH+](CC2=CC=CC=C2CNC(=O)C2=CN=CC(C(=O)[O-])=C2)C1	REAL300004429365	0	55	0.0	-68.71	425.43	10.56	-58.15
CC1=NC=C(C(=O)[O-])C=C1C(=O)NCC1=CC=CC=C1C[NH+]1CC(C)CC(C)C1	REAL300004429366	0	58	0.0	-55.26	438.07	11.87	-43.39
CC1CC(C)C[NH+](CC2=CC=CC=C2CNC(=O)CN2C=CC(C(=O)[O-])=N2)C1	REAL300004429367	0	56	0.0	-91.12	432.43	11.13	-79.99
CC1CC(C)C[NH+](CC2=CC=CC=C2CNC(=O)[C@H]2CC[C@H]2C(=O)[O-])C1	REAL300004429368	0	56	0.0	-44.48	414.87	11.13	-33.35
CC1CC(C)C[NH+](CC2=CC=CC=C2CNC(=O)[C@H]2CC[C@H]2C(=O)[O-])C1	REAL300004429369	0	56	0.0	-44.48	414.87	11.13	-33.35
CC1CC(C)C[NH+](CC2=CC=CC=C2CNC(=O)[C@H]2C[C@H]2C(=O)[O-])C1	REAL300004429370	0	53	0.0	-65.52	399.30	12.14	-53.38
CC1=C(C(=O)NCC2=CC=CC=C2C[NH+]2CC(C)CC(C)C2)OC(C(=O)[O-])=C1	REAL300004429371	0	56	0.0	-56.62	431.65	12.12	-44.50
CCC(C(=O)[O-])C(=O)NCC1=CC=CC=C1C[NH+]1CC(C)CC(C)C1	REAL300004429372	0	55	0.0	-43.83	413.28	10.55	-33.28
CC(C)C(C(=O)[O-])C(=O)NCC1=CC=CC=C1C[NH+]1CC(C)CC(C)C1	REAL300004429373	0	58	0.0	-39.75	423.23	11.16	-28.59
CC1CC(C)C[NH+](CC2=CC=CC=C2CNC(=O)[C@H]2CCCC[C@H]2C(=O)[O-])C1	REAL300004429374	0	62	0.0	-59.08	440.45	13.73	-45.35
CC1CC(C)C[NH+](CC2=CC=CC=C2CNC(=O)[C@@H]2C[C@H]2C(=O)[O-])C1	REAL300004429375	0	53	0.0	-65.40	401.85	11.42	-53.98
CC1CC(C)C[NH+](CC2=CC=CC=C2CNC(=O)C2CC3(CC3C(=O)[O-])C2)C1	REAL300004429376	0	60	0.0	-76.36	449.59	12.42	-63.94
CC1CC(C)C[NH+](CC2=CC=CC=C2CNC(=O)[C@H]2C[C@@H](C(=O)[O-])C2)C1	REAL300004429377	0	56	0.0	-64.17	421.86	11.33	-52.84
CC(C)[C@@]1(C(=O)[O-])C[C@@H]1C(=O)NCC1=CC=CC=C1C[NH+]1CC(C)CC(C)C1	REAL300004429378	0	62	0.0	-72.77	455.26	14.10	-58.67
CC1=CC=C(C(=O)[O-])C=C1C(=O)NCC1=CC=CC=C1C[NH+]1CC(C)CC(C)C1	REAL300004429379	0	59	0.0	-56.22	443.13	13.67	-42.55
CC1CC(C)C[NH+](CC2=CC=CC=C2CNC(=O)C2CC(C)(C(=O)[O-])C2)C1	REAL300004429380	0	59	0.0	-64.99	433.05	11.41	-53.58
CC1CC(C)C[NH+](CC2=CC=CC=C2CNC(=O)C2=C(C(=O)[O-])SC=C2)C1	REAL300004429381	0	53	0.0	-70.82	414.05	12.96	-57.86
CC1CC(C)C[NH+](CC2=CC=CC=C2CNC(=O)C2=CC(C(=O)[O-])=NN2)C1	REAL300004429382	0	53	0.0	-71.19	411.58	9.42	-61.77
CC1=C(C(=O)[O-])C=NC=C1C(=O)NCC1=CC=CC=C1C[NH+]1CC(C)CC(C)C1	REAL300004429383	0	58	0.0	-67.14	432.81	11.71	-55.43
CCCC(C(=O)[O-])C(=O)NCC1=CC=CC=C1C[NH+]1CC(C)CC(C)C1	REAL300004429384	0	58	0.0	-40.34	428.90	11.35	-28.99
CC1=CC(C(=O)[O-])=CC=C1C(=O)NCC1=CC=CC=C1C[NH+]1CC(C)CC(C)C1	REAL300004429385	0	59	0.0	-67.58	442.87	13.67	-53.91
CC1CC(C)C[NH+](CC2=CC=CC=C2CNC(=O)C2CC3(CC(C(=O)[O-])C3)C2)C1	REAL300004429386	0	63	0.0	-75.03	469.67	12.90	-62.13
CC1CC(C)C[NH+](CC2=CC=CC=C2CNC(=O)C2=CC=C(C(=O)[O-])N2C)C1	REAL300004429387	0	57	0.0	-70.72	430.55	11.46	-59.26
CC1CC(C)C[NH+](CC2=CC=CC=C2CNC(=O)C2(C(=O)[O-])CC=CC2)C1	REAL300004429388	0	57	0.0	-58.83	426.74	11.88	-46.95
CC1=NNC(C(=O)NCC2=CC=CC=C2C[NH+]2CC(C)CC(C)C2)=C1C(=O)[O-]	REAL300004429389	0	56	0.0	-66.98	423.25	10.81	-56.17
CC1CC(C)C[NH+](CC2=CC=CC=C2CNC(=O)CC2(CC(=O)[O-])CC2)C1	REAL300004429390	0	59	0.0	-65.71	437.03	12.74	-52.97
CC1CC(C)C[NH+](CC2=CC=CC=C2CNC(=O)C2=CSC(C(=O)[O-])=N2)C1	REAL300004429391	0	52	0.0	-52.75	417.40	10.14	-42.61
COC(C(=O)[O-])C(=O)NCC1=CC=CC=C1C[NH+]1CC(C)CC(C)C1	REAL300004429392	0	53	0.0	-56.83	402.51	10.69	-46.14
CC1CC(C)C[NH+](CC2=CC=CC=C2CNC(=O)[C@@]2(C)C[C@H]2C(=O)[O-])C1	REAL300004429393	0	56	0.0	-74.85	419.03	11.32	-63.53
CC1CC(C)C[NH+](CC2=CC=CC=C2CNC(=O)C23CC(C(=O)[O-])(C2)CO3)C1	REAL300004429394	0	58	0.0	-61.61	440.12	9.94	-51.67
CC(C(=O)[O-])C(=O)NCC1=CC=CC=C1C[NH+]1CC(C)CC(C)C1	REAL300004429395	0	52	0.0	-63.72	387.40	11.67	-52.05
CC1CC1(C(=O)[O-])C(=O)NCC1=CC=CC=C1C[NH+]1CC(C)CC(C)C1	REAL300004429396	0	56	0.0	-48.02	414.72	12.00	-36.02
CC1CC(C)C[NH+](CC2=CC=CC=C2CNC(=O)C2(C(=O)[O-])CC3(CCC3)C2)C1	REAL300004429397	0	63	0.0	-59.23	464.41	12.76	-46.47
CC1CC(C)C[NH+](CC2=CC=CC=C2CNC(=O)C2=C(C(=O)[O-])C=NN2C)C1	REAL300004429398	0	56	0.0	-75.04	436.24	9.77	-65.27
CC1=C(C(=O)[O-])C=CC=C1C(=O)NCC1=CC=CC=C1C[NH+]1CC(C)CC(C)C1	REAL300004429399	0	59	0.0	-74.66	435.55	13.48	-61.18
C=C1CCC1(C(=O)[O-])C(=O)NCC1=CC=CC=C1C[NH+]1CC(C)CC(C)C1	REAL300004429400	0	57	0.0	-57.78	428.82	11.50	-46.28
CC1CC(C)C[NH+](CC2=CC=CC=C2CNC(=O)C2=CC(C(=O)[O-])=CS2)C1	REAL300004429401	0	53	0.0	-69.78	420.54	12.10	-57.68
CC(C)[C@]1(C(=O)NCC2=CC=CC=C2C[NH+]2CC(C)CC(C)C2)C[C@H]1C(=O)[O-]	REAL300004429402	0	62	0.0	-42.36	456.92	12.11	-30.25
CC1CC(C)C[NH+](CC2=CC=CC=C2CNC(=O)[C@H]2[C@@H](C(=O)[O-])C2(C)C)C1	REAL300004429403	0	59	0.0	-69.18	437.00	11.89	-57.29
COC1=CC=CC=C1C(CNC(=O)C1=CC=C(C(=O)[O-])C=C1)[NH+]1CCCCC1	REAL300004429404	0	54	0.0	-69.96	409.95	10.64	-59.32
COC1=CC=CC=C1C(CNC(=O)C1=CC=CC(C(=O)[O-])=C1)[NH+]1CCCCC1	REAL300004429405	0	54	0.0	-80.88	409.96	10.63	-70.25
COC1=CC=CC=C1C(CNC(=O)C1=CC=C(C(=O)[O-])S1)[NH+]1CCCCC1	REAL300004429406	1	51	0.0	-60.89	404.34	9.76	-51.13
COC1=CC=CC=C1C(CNC(=O)C1=CC=CC(C(=O)[O-])=N1)[NH+]1CCCCC1	REAL300004429407	0	53	0.0	-51.42	407.95	8.92	-42.50
COC1=CC=CC=C1C(CNC(=O)C1=CC=NC(C(=O)[O-])=C1)[NH+]1CCCCC1	REAL300004429408	0	53	0.0	-83.39	406.04	8.87	-74.52
COC1=CC=CC=C1C(CNC(=O)C1=CC=C(C(=O)[O-])O1)[NH+]1CCCCC1	REAL300004429409	1	51	0.0	-54.44	396.39	9.03	-45.41
COC1=CC=CC=C1C(CNC(=O)CC1=CC=CC(C(=O)[O-])=C1)[NH+]1CCCCC1	REAL300004429410	0	57	0.0	-81.80	434.50	11.31	-70.49
COC1=CC=CC=C1C(CNC(=O)C1(C(=O)[O-])CC1)[NH+]1CCCCC1	REAL300004429411	0	51	0.0	-39.18	381.19	9.24	-29.94
COC1=CC=CC=C1C(CNC(=O)C1(C(=O)[O-])CC1)[NH+]1CCCCC1	REAL300004429412	0	51	0.0	-39.18	381.19	9.24	-29.94
COC1=CC=CC=C1C(CNC(=O)C1CCCC(C(=O)[O-])C1)[NH+]1CCCCC1	REAL300004429413	0	60	0.0	-79.83	429.44	10.69	-69.14
COC1=CC=CC=C1C(CNC(=O)C1=CC=C(C(=O)[O-])N=C1)[NH+]1CCCCC1	REAL300004429414	0	53	0.0	-69.05	405.83	8.86	-60.19
COC1=CC=CC=C1C(CNC(=O)C1=CC=C(C(=O)[O-])C=N1)[NH+]1CCCCC1	REAL300004429415	0	53	0.0	-58.58	407.45	8.86	-49.72
COC1=CC=CC=C1C(CNC(=O)CC(C)(C)CC(=O)[O-])[NH+]1CCCCC1	REAL300004429416	0	59	0.0	-69.14	419.38	10.59	-58.55
COC1=CC=CC=C1C(CNC(=O)C1=CN=C(C(=O)[O-])C=N1)[NH+]1CCCCC1	REAL300004429417	0	52	0.0	-60.89	402.87	7.01	-53.88
COC1=CC=CC=C1C(CNC(=O)[C@H]1CC[C@H](C(=O)[O-])CC1)[NH+]1CCCCC1	REAL300004429418	0	60	0.0	-70.02	436.10	10.87	-59.15
COC1=CC=CC=C1C(CNC(=O)C1CCC(C(=O)[O-])CC1)[NH+]1CCCCC1	REAL300004429419	0	60	0.0	-76.47	428.28	11.24	-65.23
COC1=CC=CC=C1C(CNC(=O)CC1=CC=C(C(=O)[O-])C=C1)[NH+]1CCCCC1	REAL300004429420	0	57	0.0	-83.93	434.70	11.28	-72.65
COC1=CC=CC=C1C(CNC(=O)CN1C=C(C(=O)[O-])N=N1)[NH+]1CCCCC1	REAL300004429421	0	53	0.0	-85.09	411.86	7.25	-77.84
COC1=CC=CC=C1C(CNC(=O)C1=CC=C(C(=O)[O-])C(C)=N1)[NH+]1CCCCC1	REAL300004429422	0	56	0.0	-58.56	423.69	9.44	-49.12
COC1=CC=CC=C1C(CNC(=O)C1=CC=C(C(=O)[O-])C=C1)[NH+]1CCCCC1	REAL300004429423	0	54	0.0	-69.96	409.95	10.64	-59.32
COC1=CC=CC=C1C(CNC(=O)[C@H]1CC[C@@H](C(=O)[O-])C1)[NH+]1CCCCC1	REAL300004429424	0	57	0.0	-77.24	417.36	10.19	-67.05
COC1=CC=CC=C1C(CNC(=O)C1=CC=CC(CC(=O)[O-])=C1)[NH+]1CCCCC1	REAL300004429425	0	57	0.0	-74.77	432.14	11.40	-63.37
COC1=CC=CC=C1C(CNC(=O)C1=C(CC(=O)[O-])OC=C1)[NH+]1CCCCC1	REAL300004429426	0	54	0.0	-71.62	412.26	9.56	-62.06
COC1=CC=CC=C1C(CNC(=O)C1=CC(C(=O)[O-])=CC=N1)[NH+]1CCCCC1	REAL300004429427	0	53	0.0	-65.79	407.43	8.93	-56.86
COC1=CC=CC=C1C(CNC(=O)C12CC(C(=O)[O-])(C1)C2)[NH+]1CCCCC1	REAL300004429428	0	55	0.0	-67.36	413.39	10.21	-57.15
COC1=CC=CC=C1C(CNC(=O)C1(C(=O)[O-])CCC1)[NH+]1CCCCC1	REAL300004429429	0	54	0.0	-40.99	396.74	9.61	-31.38
COC1=CC=CC=C1C(CNC(=O)C(C)(C)C(=O)[O-])[NH+]1CCCCC1	REAL300004429430	0	53	0.0	-70.10	389.99	10.42	-59.68
COC1=CC=CC=C1C(CNC(=O)CC(C)(C)CC(=O)[O-])[NH+]1CCCCC1	REAL300004429431	0	59	0.0	-69.14	419.38	10.59	-58.55
COC1=CC=CC=C1C(CNC(=O)CCCC(=O)[O-])[NH+]1CCCCC1	REAL300004429432	0	53	0.0	-71.70	397.03	9.76	-61.94
COC1=CC=CC=C1C(CNC(=O)CC(C)CC(=O)[O-])[NH+]1CCCCC1	REAL300004429433	0	56	0.0	-70.44	409.63	10.22	-60.22
COC1=CC=CC=C1C(CNC(=O)C1=NOC(C(=O)[O-])=C1)[NH+]1CCCCC1	REAL300004429434	1	50	0.0	-56.52	390.82	8.20	-48.32
COC1=CC=CC=C1C(CNC(=O)C1(C(=O)[O-])CCCC1)[NH+]1CCCCC1	REAL300004429435	0	57	0.0	-43.55	411.84	10.22	-33.33
COC1=CC=CC=C1C(CNC(=O)C1=C(C)OC(C(=O)[O-])=C1)[NH+]1CCCCC1	REAL300004429436	0	54	0.0	-60.01	413.09	9.78	-50.23
COC1=CC=CC=C1C(CNC(=O)C1=CC(C)=C(C(=O)[O-])O1)[NH+]1CCCCC1	REAL300004429437	1	54	0.0	-54.48	414.31	9.61	-44.87
COC1=CC=CC=C1C(CNC(=O)CN1C=C(C(=O)[O-])C=N1)[NH+]1CCCCC1	REAL300004429438	0	54	0.0	-80.35	416.78	8.74	-71.61
COC1=CC=CC=C1C(CNC(=O)C1=CC=C(C=CC(=O)[O-])O1)[NH+]1CCCCC1	REAL300004429439	1	55	0.0	-59.16	429.38	10.23	-48.93
COC1=CC=CC=C1C(CNC(=O)CCSCC(=O)[O-])[NH+]1CCCCC1	REAL300004429440	0	54	0.0	-67.71	420.06	10.35	-57.36
COC1=CC=CC=C1C(CNC(=O)C1=CC=C(C(=O)[O-])C=N1)[NH+]1CCCCC1	REAL300004429441	0	53	0.0	-58.58	407.45	8.86	-49.72
COC1=CC=CC=C1C(CNC(=O)COCC(=O)[O-])[NH+]1CCCCC1	REAL300004429442	0	51	0.0	-73.37	389.16	9.02	-64.35
COC1=CC=CC=C1C(CNC(=O)C1=CC(C(=O)[O-])=NN1C)[NH+]1CCCCC1	REAL300004429443	0	54	0.0	-78.05	406.80	8.41	-69.64
COC1=CC=CC=C1C(CNC(=O)[C@H]1C[C@@H](C)[C@H](C(=O)[O-])O1)[NH+]1CCCCC1	REAL300004429444	0	58	0.0	-73.00	432.69	10.70	-62.30
COC1=CC=CC=C1C(CNC(=O)C(C)(C)CCC(=O)[O-])[NH+]1CCCCC1	REAL300004429445	0	59	0.0	-74.22	428.20	10.72	-63.50
COC1=CC=CC=C1C(CNC(=O)C1=CC=C(CC(=O)[O-])C=C1)[NH+]1CCCCC1	REAL300004429446	0	57	0.0	-67.75	432.14	11.41	-56.34
COC1=CC=CC=C1C(CNC(=O)C=CC1=CC(C(=O)[O-])=CO1)[NH+]1CCCCC1	REAL300004429447	0	55	0.0	-71.59	429.11	10.04	-61.55
COC1=CC=CC=C1C(CNC(=O)C=CC1=CC=C(C(=O)[O-])O1)[NH+]1CCCCC1	REAL300004429448	0	55	0.0	-64.70	431.03	11.00	-53.70
COC1=CC=CC=C1C(CNC(=O)[C@H]1CC[C@@H](C(=O)[O-])C1)[NH+]1CCCCC1	REAL300004429449	0	57	0.0	-77.24	417.36	10.19	-67.05
COC1=CC=CC=C1C(CNC(=O)C1=CC=C(C)C(C(=O)[O-])=C1)[NH+]1CCCCC1	REAL300004429450	0	57	0.0	-78.68	425.67	11.16	-67.52
COC1=CC=CC=C1C(CNC(=O)C1=CN=CC(C(=O)[O-])=C1)[NH+]1CCCCC1	REAL300004429451	0	53	0.0	-72.02	405.12	8.85	-63.17
COC1=CC=CC=C1C(CNC(=O)C1=CC(C(=O)[O-])=CN=C1C)[NH+]1CCCCC1	REAL300004429452	0	56	0.0	-53.85	421.37	9.49	-44.36
COC1=CC=CC=C1C(CNC(=O)CN1C=CC(C(=O)[O-])=N1)[NH+]1CCCCC1	REAL300004429453	0	54	0.0	-88.69	416.08	9.34	-79.35
COC1=CC=CC=C1C(CNC(=O)[C@H]1CC[C@H]1C(=O)[O-])[NH+]1CCCCC1	REAL300004429454	0	54	0.0	-47.89	397.86	9.99	-37.90
COC1=CC=CC=C1C(CNC(=O)[C@H]1CC[C@H]1C(=O)[O-])[NH+]1CCCCC1	REAL300004429455	0	54	0.0	-47.89	397.86	9.99	-37.90
COC1=CC=CC=C1C(CNC(=O)[C@H]1C[C@H]1C(=O)[O-])[NH+]1CCCCC1	REAL300004429456	0	51	0.0	-62.36	384.98	9.58	-52.78
COC1=CC=CC=C1C(CNC(=O)C1=C(C)C=C(C(=O)[O-])O1)[NH+]1CCCCC1	REAL300004429457	0	54	0.0	-54.23	414.06	9.72	-44.51
CCC(C(=O)[O-])C(=O)NCC(C1=CC=CC=C1OC)[NH+]1CCCCC1	REAL300004429458	0	53	0.0	-48.93	389.84	9.69	-39.24
COC1=CC=CC=C1C(CNC(=O)C(C(=O)[O-])C(C)C)[NH+]1CCCCC1	REAL300004429459	0	56	0.0	-51.86	411.09	10.17	-41.69
COC1=CC=CC=C1C(CNC(=O)[C@H]1CCCC[C@H]1C(=O)[O-])[NH+]1CCCCC1	REAL300004429460	0	60	0.0	-64.68	423.79	11.94	-52.74
COC1=CC=CC=C1C(CNC(=O)[C@@H]1C[C@H]1C(=O)[O-])[NH+]1CCCCC1	REAL300004429461	0	51	0.0	-62.73	386.59	9.68	-53.05
COC1=CC=CC=C1C(CNC(=O)C1CC2(CC2C(=O)[O-])C1)[NH+]1CCCCC1	REAL300004429462	0	58	0.0	-68.86	433.81	11.00	-57.86
COC1=CC=CC=C1C(CNC(=O)[C@H]1C[C@@H](C(=O)[O-])C1)[NH+]1CCCCC1	REAL300004429463	0	54	0.0	-69.45	401.99	10.15	-59.30
COC1=CC=CC=C1C(CNC(=O)[C@H]1C[C@]1(C(=O)[O-])C(C)C)[NH+]1CCCCC1	REAL300004429464	0	60	0.0	-71.69	440.68	12.21	-59.48
COC1=CC=CC=C1C(CNC(=O)C1=CC(C(=O)[O-])=CC=C1C)[NH+]1CCCCC1	REAL300004429465	0	57	0.0	-54.45	425.94	11.31	-43.14
COC1=CC=CC=C1C(CNC(=O)C1CC(C)(C(=O)[O-])C1)[NH+]1CCCCC1	REAL300004429466	0	57	0.0	-60.69	419.59	10.60	-50.09
COC1=CC=CC=C1C(CNC(=O)C1=C(C(=O)[O-])SC=C1)[NH+]1CCCCC1	REAL300004429467	0	51	0.0	-74.50	398.77	10.49	-64.01
COC1=CC=CC=C1C(CNC(=O)C1=CC(C(=O)[O-])=NN1)[NH+]1CCCCC1	REAL300004429468	0	51	0.0	-74.34	393.82	7.05	-67.29
COC1=CC=CC=C1C(CNC(=O)C1=CN=CC(C(=O)[O-])=C1C)[NH+]1CCCCC1	REAL300004429469	0	56	0.0	-70.97	415.69	9.37	-61.60
CCCC(C(=O)[O-])C(=O)NCC(C1=CC=CC=C1OC)[NH+]1CCCCC1	REAL300004429470	0	56	0.0	-49.05	411.34	10.46	-38.59
COC1=CC=CC=C1C(CNC(=O)C1=CC=C(C(=O)[O-])C=C1C)[NH+]1CCCCC1	REAL300004429471	0	57	0.0	-69.85	425.94	11.31	-58.54
COC1=CC=CC=C1C(CNC(=O)C1=CC=C(C(=O)[O-])N1C)[NH+]1CCCCC1	REAL300004429472	0	55	0.0	-69.20	412.52	9.82	-59.38
COC1=CC=CC=C1C(CNC(=O)C1(C(=O)[O-])CC=CC1)[NH+]1CCCCC1	REAL300004429473	0	55	0.0	-51.35	406.32	10.14	-41.21
COC1=CC=CC=C1C(CNC(=O)C1=C(C(=O)[O-])C(C)=NN1)[NH+]1CCCCC1	REAL300004429474	0	54	0.0	-71.40	405.57	8.42	-62.98
COC1=CC=CC=C1C(CNC(=O)CC1(CC(=O)[O-])CC1)[NH+]1CCCCC1	REAL300004429475	0	57	0.0	-63.64	420.94	10.38	-53.26
COC1=CC=CC=C1C(CNC(=O)C1=CSC(C(=O)[O-])=N1)[NH+]1CCCCC1	REAL300004429476	0	50	0.0	-49.74	399.50	7.80	-41.94
COC1=CC=CC=C1C(CNC(=O)C(OC)C(=O)[O-])[NH+]1CCCCC1	REAL300004429477	0	51	0.0	-45.51	383.91	8.77	-36.74
COC1=CC=CC=C1C(CNC(=O)[C@@]1(C)C[C@H]1C(=O)[O-])[NH+]1CCCCC1	REAL300004429478	0	54	0.0	-75.70	400.05	10.66	-65.04
COC1=CC=CC=C1C(CNC(=O)C12CC(C(=O)[O-])(C1)CO2)[NH+]1CCCCC1	REAL300004429479	0	56	0.0	-61.75	420.14	8.19	-53.56
COC1=CC=CC=C1C(CNC(=O)C(C)C(=O)[O-])[NH+]1CCCCC1	REAL300004429480	0	50	0.0	-67.86	371.33	9.86	-58.00
COC1=CC=CC=C1C(CNC(=O)C1(C(=O)[O-])CC1C)[NH+]1CCCCC1	REAL300004429481	0	54	0.0	-43.61	399.17	9.69	-33.92
COC1=CC=CC=C1C(CNC(=O)C1=C(C(=O)[O-])C=NN1C)[NH+]1CCCCC1	REAL300004429482	0	54	0.0	-73.88	402.12	9.26	-64.62
COC1=CC=CC=C1C(CNC(=O)C1=CC=CC(C(=O)[O-])=C1C)[NH+]1CCCCC1	REAL300004429483	0	57	0.0	-77.60	420.03	11.17	-66.43
C=C1CCC1(C(=O)[O-])C(=O)NCC(C1=CC=CC=C1OC)[NH+]1CCCCC1	REAL300004429484	0	55	0.0	-48.54	410.14	10.10	-38.44
COC1=CC=CC=C1C(CNC(=O)C1=CC(C(=O)[O-])=CS1)[NH+]1CCCCC1	REAL300004429485	1	51	0.0	-74.29	403.25	9.61	-64.68
COC1=CC=CC=C1C(CNC(=O)[C@@]1(C(C)C)C[C@H]1C(=O)[O-])[NH+]1CCCCC1	REAL300004429486	0	60	0.0	-35.44	432.13	10.70	-24.74
COC1=CC=CC=C1C(CNC(=O)[C@H]1[C@@H](C(=O)[O-])C1(C)C)[NH+]1CCCCC1	REAL300004429487	0	57	0.0	-65.10	417.10	10.73	-54.37
O=C([O-])C1=CC=C(C(=O)NCC(C2=CC=CC(Cl)=C2)[NH+]2CCCC2)C=C1	REAL300004429574	0	47	0.0	-75.18	384.58	11.35	-63.83
O=C([O-])C1=CC=CC(C(=O)NCC(C2=CC=CC(Cl)=C2)[NH+]2CCCC2)=C1	REAL300004429575	0	47	0.0	-85.67	384.59	11.34	-74.33
O=C([O-])C1=CC=C(C(=O)NCC(C2=CC=CC(Cl)=C2)[NH+]2CCCC2)S1	REAL300004429576	1	44	0.0	-65.03	372.09	9.53	-55.50
O=C([O-])C1=CC=CC(C(=O)NCC(C2=CC=CC(Cl)=C2)[NH+]2CCCC2)=N1	REAL300004429577	1	46	0.0	-51.99	375.94	8.64	-43.35
O=C([O-])C1=CC(C(=O)NCC(C2=CC=CC(Cl)=C2)[NH+]2CCCC2)=CC=N1	REAL300004429578	1	46	0.0	-88.44	380.68	9.58	-78.86
O=C([O-])C1=CC=C(C=CC(=O)NCC(C2=CC=CC(Cl)=C2)[NH+]2CCCC2)C=C1	REAL300004429579	0	51	0.0	-80.94	419.12	12.64	-68.30
O=C([O-])C1=CC=C(C(=O)NCC(C2=CC=CC(Cl)=C2)[NH+]2CCCC2)O1	REAL300004429580	1	44	0.0	-57.84	371.04	9.84	-48.00
O=C([O-])C1=CC(CC(=O)NCC(C2=CC=CC(Cl)=C2)[NH+]2CCCC2)=CC=C1	REAL300004429581	0	50	0.0	-87.34	409.28	12.11	-75.23
O=C([O-])C1(C(=O)NCC(C2=CC=CC(Cl)=C2)[NH+]2CCCC2)CC1	REAL300004429582	0	44	0.0	-41.67	357.17	9.94	-31.73
O=C([O-])C1(C(=O)NCC(C2=CC=CC(Cl)=C2)[NH+]2CCCC2)CC1	REAL300004429583	0	44	0.0	-41.67	357.17	9.94	-31.73
O=C([O-])C1CCCC(C(=O)NCC(C2=CC=CC(Cl)=C2)[NH+]2CCCC2)C1	REAL300004429584	0	53	0.0	-85.35	403.95	10.61	-74.74
O=C([O-])C1=CC=C(C(=O)NCC(C2=CC=CC(Cl)=C2)[NH+]2CCCC2)C=N1	REAL300004429585	1	46	0.0	-75.31	373.70	8.59	-66.72
O=C([O-])C1=CC=C(C(=O)NCC(C2=CC=CC(Cl)=C2)[NH+]2CCCC2)N=C1	REAL300004429586	1	46	0.0	-62.39	382.22	9.71	-52.68
CC(C)(CC(=O)[O-])CC(=O)NCC(C1=CC=CC(Cl)=C1)[NH+]1CCCC1	REAL300004429587	0	52	0.0	-74.06	393.76	10.87	-63.19
O=C([O-])C1=CC=C(C(=O)NCC(C2=CC=CC(Cl)=C2)[NH+]2CCCC2)C(F)=C1	REAL300004429588	1	47	0.0	-78.02	382.35	10.45	-67.57
O=C([O-])C1=CN=C(C(=O)NCC(C2=CC=CC(Cl)=C2)[NH+]2CCCC2)C=N1	REAL300004429589	1	45	0.0	-65.73	377.65	7.84	-57.89
O=C([O-])[C@H]1CC[C@H](C(=O)NCC(C2=CC=CC(Cl)=C2)[NH+]2CCCC2)CC1	REAL300004429590	0	53	0.0	-74.52	413.08	11.00	-63.52
O=C([O-])C1CCC(C(=O)NCC(C2=CC=CC(Cl)=C2)[NH+]2CCCC2)CC1	REAL300004429591	0	53	0.0	-81.63	397.43	10.46	-71.17
O=C([O-])C1=CC=C(CC(=O)NCC(C2=CC=CC(Cl)=C2)[NH+]2CCCC2)C=C1	REAL300004429592	0	50	0.0	-89.30	409.48	12.13	-77.17
O=C([O-])C1=CN(CC(=O)NCC(C2=CC=CC(Cl)=C2)[NH+]2CCCC2)N=N1	REAL300004429593	0	46	0.0	-92.22	379.65	7.02	-85.20
CC1=NC(C(=O)NCC(C2=CC=CC(Cl)=C2)[NH+]2CCCC2)=CC=C1C(=O)[O-]	REAL300004429594	1	49	0.0	-62.73	398.16	10.24	-52.49
O=C([O-])C1=CC=C(C(=O)NCC(C2=CC=CC(Cl)=C2)[NH+]2CCCC2)C=C1	REAL300004429595	0	47	0.0	-75.18	384.58	11.35	-63.83
O=C([O-])[C@@H]1CC[C@H](C(=O)NCC(C2=CC=CC(Cl)=C2)[NH+]2CCCC2)C1	REAL300004429596	0	50	0.0	-79.02	395.50	10.32	-68.70
O=C([O-])CC1=CC=CC(C(=O)NCC(C2=CC=CC(Cl)=C2)[NH+]2CCCC2)=C1	REAL300004429597	0	50	0.0	-77.14	406.77	12.11	-65.03
O=C([O-])CC1=C(C(=O)NCC(C2=CC=CC(Cl)=C2)[NH+]2CCCC2)C=CO1	REAL300004429598	1	47	0.0	-77.30	380.26	9.28	-68.02
CC1=COC(CC(=O)[O-])=C1C(=O)NCC(C1=CC=CC(Cl)=C1)[NH+]1CCCC1	REAL300004429599	1	50	0.0	-42.79	408.25	10.71	-32.08
O=C([O-])C1=CC=NC(C(=O)NCC(C2=CC=CC(Cl)=C2)[NH+]2CCCC2)=C1	REAL300004429600	1	46	0.0	-72.22	375.43	8.65	-63.57
O=C([O-])C12CC(C(=O)NCC(C3=CC=CC(Cl)=C3)[NH+]3CCCC3)(C1)C2	REAL300004429601	0	48	0.0	-75.40	391.37	10.29	-65.11
O=C([O-])C1(C(=O)NCC(C2=CC=CC(Cl)=C2)[NH+]2CCCC2)CCC1	REAL300004429602	0	47	0.0	-43.94	368.98	10.12	-33.82
CC(C)(C(=O)[O-])C(=O)NCC(C1=CC=CC(Cl)=C1)[NH+]1CCCC1	REAL300004429603	0	46	0.0	-77.36	357.58	9.63	-67.73
O=C([O-])C1CCC(CC(=O)NCC(C2=CC=CC(Cl)=C2)[NH+]2CCCC2)CC1	REAL300004429604	0	56	0.0	-82.80	429.61	12.38	-70.42
O=C([O-])C12CCC(C(=O)NCC(C3=CC=CC(Cl)=C3)[NH+]3CCCC3)(CC1)C2	REAL300004429605	0	54	0.0	-85.29	418.61	11.82	-73.47
CC(C)(CC(=O)[O-])CC(=O)NCC(C1=CC=CC(Cl)=C1)[NH+]1CCCC1	REAL300004429606	0	52	0.0	-74.06	393.76	10.87	-63.19
O=C([O-])CCCC(=O)NCC(C1=CC=CC(Cl)=C1)[NH+]1CCCC1	REAL300004429607	0	46	0.0	-78.29	364.64	8.97	-69.32
CC(CC(=O)[O-])CC(=O)NCC(C1=CC=CC(Cl)=C1)[NH+]1CCCC1	REAL300004429608	0	49	0.0	-75.25	384.01	10.49	-64.76
O=C([O-])C1=CC(C(=O)NCC(C2=CC=CC(Cl)=C2)[NH+]2CCCC2)=NO1	REAL300004429609	1	43	0.0	-61.02	358.69	7.94	-53.08
O=C([O-])C1(C(=O)NCC(C2=CC=CC(Cl)=C2)[NH+]2CCCC2)CCCC1	REAL300004429610	0	50	0.0	-56.52	381.70	11.00	-45.52
CC1=C(C(=O)NCC(C2=CC=CC(Cl)=C2)[NH+]2CCCC2)C=C(C(=O)[O-])O1	REAL300004429611	1	47	0.0	-63.88	380.93	9.51	-54.37
CC1=C(C(=O)[O-])OC(C(=O)NCC(C2=CC=CC(Cl)=C2)[NH+]2CCCC2)=C1	REAL300004429612	1	47	0.0	-57.85	389.17	10.43	-47.42
O=C([O-])C1=CN(CC(=O)NCC(C2=CC=CC(Cl)=C2)[NH+]2CCCC2)N=C1	REAL300004429613	0	47	0.0	-84.99	391.33	9.49	-75.50
O=C([O-])C=CC1=CC=C(C(=O)NCC(C2=CC=CC(Cl)=C2)[NH+]2CCCC2)O1	REAL300004429614	1	48	0.0	-62.58	397.38	9.95	-52.63
O=C([O-])C1(C(=O)NCC(C2=CC=CC(Cl)=C2)[NH+]2CCCC2)CC2(CCC2)C1	REAL300004429615	0	54	0.0	-47.21	408.95	11.07	-36.14
O=C([O-])CSCCC(=O)NCC(C1=CC=CC(Cl)=C1)[NH+]1CCCC1	REAL300004429616	0	47	0.0	-72.53	394.44	10.63	-61.90
O=C([O-])C1=CC=C(C(=O)NCC(C2=CC=CC(Cl)=C2)[NH+]2CCCC2)N=C1	REAL300004429617	1	46	0.0	-62.39	382.22	9.71	-52.68
O=C([O-])COCC(=O)NCC(C1=CC=CC(Cl)=C1)[NH+]1CCCC1	REAL300004429618	0	44	0.0	-77.88	363.54	9.29	-68.59
CN1N=C(C(=O)[O-])C=C1C(=O)NCC(C1=CC=CC(Cl)=C1)[NH+]1CCCC1	REAL300004429619	1	47	0.0	-69.88	380.00	8.04	-61.84
C[C@@H]1C[C@H](C(=O)NCC(C2=CC=CC(Cl)=C2)[NH+]2CCCC2)O[C@H]1C(=O)[O-]	REAL300004429620	1	51	0.0	-78.37	410.16	10.29	-68.08
CC(C)(CCC(=O)[O-])C(=O)NCC(C1=CC=CC(Cl)=C1)[NH+]1CCCC1	REAL300004429621	0	52	0.0	-81.57	395.79	9.92	-71.65
O=C([O-])CC1=CC=C(C(=O)NCC(C2=CC=CC(Cl)=C2)[NH+]2CCCC2)C=C1	REAL300004429622	0	50	0.0	-70.44	406.77	12.12	-58.32
O=C([O-])C=CC1=CC=C(C(=O)NCC(C2=CC=CC(Cl)=C2)[NH+]2CCCC2)C=C1	REAL300004429623	0	51	0.0	-77.90	416.67	12.64	-65.26
O=C([O-])C1=COC(C=CC(=O)NCC(C2=CC=CC(Cl)=C2)[NH+]2CCCC2)=C1	REAL300004429624	0	48	0.0	-76.23	403.66	10.79	-65.44
O=C([O-])C1=CC=C(C=CC(=O)NCC(C2=CC=CC(Cl)=C2)[NH+]2CCCC2)O1	REAL300004429625	0	48	0.0	-69.44	405.19	11.15	-58.29
O=C([O-])[C@@H]1CC[C@H](C(=O)NCC(C2=CC=CC(Cl)=C2)[NH+]2CCCC2)C1	REAL300004429626	0	50	0.0	-79.02	395.50	10.32	-68.70
CC1=CC=C(C(=O)NCC(C2=CC=CC(Cl)=C2)[NH+]2CCCC2)C=C1C(=O)[O-]	REAL300004429627	0	50	0.0	-85.03	400.05	12.04	-72.99
O=C([O-])C1=CN=CC(C(=O)NCC(C2=CC=CC(Cl)=C2)[NH+]2CCCC2)=C1	REAL300004429628	1	46	0.0	-77.28	379.98	9.66	-67.62
CC1=NC=C(C(=O)[O-])C=C1C(=O)NCC(C1=CC=CC(Cl)=C1)[NH+]1CCCC1	REAL300004429629	1	49	0.0	-56.93	389.00	9.18	-47.75
O=C([O-])C1=NN(CC(=O)NCC(C2=CC=CC(Cl)=C2)[NH+]2CCCC2)C=C1	REAL300004429630	0	47	0.0	-93.63	390.68	9.60	-84.03
O=C([O-])[C@@H]1CC[C@@H]1C(=O)NCC(C1=CC=CC(Cl)=C1)[NH+]1CCCC1	REAL300004429631	0	47	0.0	-71.90	372.23	10.67	-61.23
O=C([O-])CC[C@@H]1CC[C@H](C(=O)NCC(C2=CC=CC(Cl)=C2)[NH+]2CCCC2)O1	REAL300004429632	1	54	0.0	-82.99	431.92	10.71	-72.28
O=C([O-])[C@@H]1CO[C@H](CCC(=O)NCC(C2=CC=CC(Cl)=C2)[NH+]2CCCC2)C1	REAL300004429633	0	54	0.0	-74.52	431.28	9.63	-64.89
O=C([O-])[C@@H]1CC[C@@H]1C(=O)NCC(C1=CC=CC(Cl)=C1)[NH+]1CCCC1	REAL300004429634	0	47	0.0	-71.90	372.23	10.67	-61.23
O=C([O-])[C@@H]1C[C@@H]1C(=O)NCC(C1=CC=CC(Cl)=C1)[NH+]1CCCC1	REAL300004429635	0	44	0.0	-71.94	361.72	9.29	-62.65
CC1=C(C(=O)NCC(C2=CC=CC(Cl)=C2)[NH+]2CCCC2)OC(C(=O)[O-])=C1	REAL300004429636	1	47	0.0	-57.87	388.84	10.53	-47.34
CCC(C(=O)[O-])C(=O)NCC(C1=CC=CC(Cl)=C1)[NH+]1CCCC1	REAL300004429637	0	46	0.0	-44.53	357.44	8.89	-35.64
CC(C)C(C(=O)[O-])C(=O)NCC(C1=CC=CC(Cl)=C1)[NH+]1CCCC1	REAL300004429638	0	49	0.0	-50.67	378.69	9.37	-41.30
O=C([O-])[C@@H]1CCCC[C@@H]1C(=O)NCC(C1=CC=CC(Cl)=C1)[NH+]1CCCC1	REAL300004429639	0	53	0.0	-67.99	401.24	11.55	-56.44
O=C([O-])C1CCC[N@H+](CC(=O)NCC(C2=CC=CC(Cl)=C2)N2CCCC2)C1	REAL300004429640	0	55	0.0	-47.45	429.24	8.91	-38.54
O=C([O-])C1CCC[N@@H+](CC(=O)NCC(C2=CC=CC(Cl)=C2)N2CCCC2)C1	REAL300004429640	1	55	0.0	-52.17	423.48	8.90	-43.27
O=C([O-])[C@@H]1C[C@H]1C(=O)NCC(C1=CC=CC(Cl)=C1)[NH+]1CCCC1	REAL300004429641	0	44	0.0	-69.84	354.15	8.89	-60.95
O=C([O-])C1CC12CC(C(=O)NCC(C1=CC=CC(Cl)=C1)[NH+]1CCCC1)C2	REAL300004429642	0	51	0.0	-77.45	408.59	11.86	-65.59
O=C([O-])[C@H]1C[C@@H](C(=O)NCC(C2=CC=CC(Cl)=C2)[NH+]2CCCC2)C1	REAL300004429643	0	47	0.0	-76.93	369.90	9.36	-67.57
CC(C)[C@@]1(C(=O)[O-])C[C@@H]1C(=O)NCC(C1=CC=CC(Cl)=C1)[NH+]1CCCC1	REAL300004429644	0	53	0.0	-76.68	418.22	11.81	-64.87
CC1=CC=C(C(=O)[O-])C=C1C(=O)NCC(C1=CC=CC(Cl)=C1)[NH+]1CCCC1	REAL300004429645	0	50	0.0	-58.11	399.73	12.11	-46.00
CC1(C(=O)[O-])CC(C(=O)NCC(C2=CC=CC(Cl)=C2)[NH+]2CCCC2)C1	REAL300004429646	0	50	0.0	-62.42	393.77	10.84	-51.58
O=C([O-])C1=C(C(=O)NCC(C2=CC=CC(Cl)=C2)[NH+]2CCCC2)C=CS1	REAL300004429647	1	44	0.0	-75.32	368.01	10.09	-65.23
O=C([O-])C1=NNC(C(=O)NCC(C2=CC=CC(Cl)=C2)[NH+]2CCCC2)=C1	REAL300004429648	1	44	0.0	-79.34	368.68	7.88	-71.46
CC1=C(C(=O)[O-])C=NC=C1C(=O)NCC(C1=CC=CC(Cl)=C1)[NH+]1CCCC1	REAL300004429649	1	49	0.0	-77.29	383.39	9.12	-68.17
CCCC(C(=O)[O-])C(=O)NCC(C1=CC=CC(Cl)=C1)[NH+]1CCCC1	REAL300004429650	0	49	0.0	-44.57	378.94	9.65	-34.92
CC1=CC(C(=O)[O-])=CC=C1C(=O)NCC(C1=CC=CC(Cl)=C1)[NH+]1CCCC1	REAL300004429651	0	50	0.0	-76.70	393.88	11.04	-65.66
O=C([O-])C1CC2(C1)CC(C(=O)NCC(C1=CC=CC(Cl)=C1)[NH+]1CCCC1)C2	REAL300004429652	0	54	0.0	-77.93	429.22	11.65	-66.28
CN1C(C(=O)[O-])=CC=C1C(=O)NCC(C1=CC=CC(Cl)=C1)[NH+]1CCCC1	REAL300004429653	0	48	0.0	-75.05	387.12	10.65	-64.40
O=C([O-])C1(C(=O)NCC(C2=CC=CC(Cl)=C2)[NH+]2CCCC2)CC=CC1	REAL300004429654	0	48	0.0	-50.88	374.30	9.90	-40.98
CC1=NNC(C(=O)NCC(C2=CC=CC(Cl)=C2)[NH+]2CCCC2)=C1C(=O)[O-]	REAL300004429655	1	47	0.0	-74.89	380.36	9.27	-65.62
O=C([O-])CC1(CC(=O)NCC(C2=CC=CC(Cl)=C2)[NH+]2CCCC2)CC1	REAL300004429656	0	50	0.0	-59.95	397.26	11.21	-48.74
O=C([O-])C1=NC(C(=O)NCC(C2=CC=CC(Cl)=C2)[NH+]2CCCC2)=CS1	REAL300004429657	1	43	0.0	-51.40	367.49	7.51	-43.89
COC(C(=O)[O-])C(=O)NCC(C1=CC=CC(Cl)=C1)[NH+]1CCCC1	REAL300004429658	0	44	0.0	-49.01	353.19	8.10	-40.91
C[C@]1(C(=O)NCC(C2=CC=CC(Cl)=C2)[NH+]2CCCC2)C[C@H]1C(=O)[O-]	REAL300004429659	0	47	0.0	-77.04	377.44	10.88	-66.16
CC1=C(C(=O)NCC(C2=CC=CC(Cl)=C2)[NH+]2CCCC2)C=C(C(=O)[O-])S1	REAL300004429660	1	47	0.0	-59.58	395.24	11.30	-48.28
O=C([O-])C12CC(C(=O)NCC(C3=CC=CC(Cl)=C3)[NH+]3CCCC3)(C1)OC2	REAL300004429661	1	49	0.0	-67.33	388.14	7.93	-59.40
CC(C(=O)[O-])C(=O)NCC(C1=CC=CC(Cl)=C1)[NH+]1CCCC1	REAL300004429662	0	43	0.0	-74.84	340.48	9.00	-65.84
O=C([O-])C1=CC=C(/C=C/C(=O)NCC(C2=CC=CC(Cl)=C2)[NH+]2CCCC2)C=C1	REAL300004429663	0	51	0.0	-80.94	419.18	12.63	-68.31
CC1CC1(C(=O)[O-])C(=O)NCC(C1=CC=CC(Cl)=C1)[NH+]1CCCC1	REAL300004429664	0	47	0.0	-40.48	373.62	10.53	-29.95
O=C([O-])C1(C(=O)NCC(C2=CC=CC(Cl)=C2)[NH+]2CCCC2)CC2(CCC2)C1	REAL300004429665	0	54	0.0	-47.21	408.95	11.07	-36.14
CN1N=CC(C(=O)[O-])=C1C(=O)NCC(C1=CC=CC(Cl)=C1)[NH+]1CCCC1	REAL300004429666	1	47	0.0	-66.47	383.72	7.77	-58.70
CC1=C(C(=O)[O-])C=CC=C1C(=O)NCC(C1=CC=CC(Cl)=C1)[NH+]1CCCC1	REAL300004429667	0	50	0.0	-82.75	394.86	12.02	-70.73
O=C([O-])C1=CC=C(C=CC(=O)NCC(C2=CC=CC(Cl)=C2)[NH+]2CCCC2)C=N1	REAL300004429668	0	50	0.0	-81.71	414.88	10.76	-70.95
C=C1CCC1(C(=O)[O-])C(=O)NCC(C1=CC=CC(Cl)=C1)[NH+]1CCCC1	REAL300004429669	0	48	0.0	-42.99	380.13	10.62	-32.37
O=C([O-])C1=CSC(C(=O)NCC(C2=CC=CC(Cl)=C2)[NH+]2CCCC2)=C1	REAL300004429670	1	44	0.0	-78.93	378.03	10.46	-68.47
O=C([O-])[C@H]1[C@@H]2CC[C@@H](O2)[C@H]1C(=O)NCC(C1=CC=CC(Cl)=C1)[NH+]1CCCC1	REAL300004429671	0	52	0.0	-63.43	397.32	8.53	-54.90
CC(C)[C@]1(C(=O)NCC(C2=CC=CC(Cl)=C2)[NH+]2CCCC2)C[C@H]1C(=O)[O-]	REAL300004429672	0	53	0.0	-51.10	407.28	10.40	-40.70
O=C([O-])C1=CSC(CC(=O)NCC(C2=CC=CC(Cl)=C2)[NH+]2CCCC2)=C1	REAL300004429673	0	47	0.0	-86.15	400.82	11.25	-74.90
CC1(C)[C@H](C(=O)[O-])[C@@H]1C(=O)NCC(C1=CC=CC(Cl)=C1)[NH+]1CCCC1	REAL300004429674	0	50	0.0	-67.70	391.57	11.05	-56.65
CC1=CC=CC(C(CNC(=O)C[N@@H+]2CCCC(C(=O)[O-])C2)N2CCOCC2)=C1	REAL300004429817	0	59	0.0	-48.13	423.97	7.79	-40.34
CC1=CC=CC(C(CNC(=O)C[N@H+]2CCCC(C(=O)[O-])C2)N2CCOCC2)=C1	REAL300004429817	1	59	0.0	-50.68	429.06	7.38	-43.30
CC[NH+](CC)C(CNC(=O)C1=CC=C(C(=O)[O-])C=C1)C1=CSC=C1	REAL300004429857	0	46	0.0	-73.50	362.15	9.89	-63.61
CC[NH+](CC)C(CNC(=O)C1=CC=CC(OCC(=O)[O-])=C1)C1=CSC=C1	REAL300004429858	0	50	0.0	-78.43	391.67	10.35	-68.08
CC[NH+](CC)C(CNC(=O)C1=CC=CC(C(=O)[O-])=C1)C1=CSC=C1	REAL300004429859	0	46	0.0	-80.48	358.88	10.04	-70.44
CC[NH+](CC)C(CNC(=O)C1=CC=C(C(=O)[O-])S1)C1=CSC=C1	REAL300004429860	0	43	0.0	-61.27	357.78	8.22	-53.05
CC[NH+](CC)C(CNC(=O)C1=CC=CC(C(=O)[O-])=N1)C1=CSC=C1	REAL300004429861	0	45	0.0	-50.05	361.95	7.28	-42.77
CC[NH+](CC)C(CNC(=O)CCC1=CC=C(C(=O)[O-])C=C1)C1=CSC=C1	REAL300004429862	0	52	0.0	-78.45	408.23	11.37	-67.08
CC[NH+](CC)C(CNC(=O)C1=CC=NC(C(=O)[O-])=C1)C1=CSC=C1	REAL300004429863	0	45	0.0	-83.92	362.44	7.31	-76.61
CC[NH+](CC)C(CNC(=O)C=CC1=CC=C(C(=O)[O-])C=C1)C1=CSC=C1	REAL300004429864	0	50	0.0	-76.21	395.06	11.25	-64.96
CC[NH+](CC)C(CNC(=O)C1=CC(C(=O)[O-])=CC([N+](=O)[O-])=C1)C1=CSC=C1	REAL300004429865	0	48	0.0	-56.97	390.31	10.55	-46.42
CC[NH+](CC)C(CNC(=O)C1=CC(C(=O)[O-])=CC([N+](=O)[O-])=C1)C1=CSC=C1	REAL300004429866	0	48	0.0	-56.97	390.31	10.55	-46.42
CC[NH+](CC)C(CNC(=O)C1=CC=C(C(=O)[O-])O1)C1=CSC=C1	REAL300004429867	0	43	0.0	-54.49	346.65	8.48	-46.01
CC[NH+](CC)C(CNC(=O)CCC1=CC=CC=C1C(=O)[O-])C1=CSC=C1	REAL300004429868	0	52	0.0	-67.83	404.19	10.32	-57.51
CC[NH+](CC)C(CNC(=O)CC1=CC=CC(C(=O)[O-])=C1)C1=CSC=C1	REAL300004429869	0	49	0.0	-85.04	386.82	10.55	-74.49
CC[NH+](CC)C(CNC(=O)C1(C(=O)[O-])CC1)C1=CSC=C1	REAL300004429870	0	43	0.0	-44.23	331.74	8.70	-35.53
CC[NH+](CC)C(CNC(=O)C1(C(=O)[O-])CC1)C1=CSC=C1	REAL300004429871	0	43	0.0	-44.23	331.74	8.70	-35.53
CC[NH+](CC)C(CNC(=O)C1CCCC(C(=O)[O-])C1)C1=CSC=C1	REAL300004429872	0	52	0.0	-82.05	388.29	10.13	-71.92
CC[NH+](CC)C(CNC(=O)C1=CC=C(C(=O)[O-])N=C1)C1=CSC=C1	REAL300004429873	0	45	0.0	-73.65	363.22	7.33	-66.32
CC[NH+](CC)C(CNC(=O)C1=CC=C(C(=O)[O-])C=N1)C1=CSC=C1	REAL300004429874	0	45	0.0	-58.71	357.73	8.33	-50.38
CC[NH+](CC)C(CNC(=O)CC(C)(C)CC(=O)[O-])C1=CSC=C1	REAL300004429875	0	51	0.0	-70.01	372.74	8.47	-61.54
CC[NH+](CC)C(CNC(=O)C1=CC=C(C(=O)[O-])C=C1F)C1=CSC=C1	REAL300004429876	0	46	0.0	-73.07	371.87	9.17	-63.90
CC[NH+](CC)C(CNC(=O)C1=CN=C(C(=O)[O-])C=N1)C1=CSC=C1	REAL300004429877	0	44	0.0	-61.49	351.89	6.13	-55.36
CC[NH+](CC)C(CNC(=O)[C@H]1CC[C@H](C(=O)[O-])CC1)C1=CSC=C1	REAL300004429878	0	52	0.0	-73.12	388.77	10.04	-63.08
CC[NH+](CC)C(CNC(=O)C1CCC(C(=O)[O-])CC1)C1=CSC=C1	REAL300004429879	0	52	0.0	-70.61	386.14	9.17	-61.44
CC[NH+](CC)C(CNC(=O)CC1=CC=C(C(=O)[O-])C=C1)C1=CSC=C1	REAL300004429880	0	49	0.0	-81.74	391.22	9.77	-71.97
CC[NH+](CC)C(CNC(=O)CN1C=C(C(=O)[O-])N=N1)C1=CSC=C1	REAL300004429881	0	45	0.0	-82.66	368.37	5.74	-76.92
CC[NH+](CC)C(CNC(=O)C1=CC=C(C(=O)[O-])C(C)=N1)C1=CSC=C1	REAL300004429882	0	48	0.0	-63.97	380.78	7.93	-56.04
CC[NH+](CC)C(CNC(=O)C1=CC=C(C(=O)[O-])C=C1)C1=CSC=C1	REAL300004429883	0	46	0.0	-73.50	362.15	9.89	-63.61
CC[NH+](CC)C(CNC(=O)[C@H]1CC[C@@H](C(=O)[O-])C1)C1=CSC=C1	REAL300004429884	0	49	0.0	-77.02	371.08	8.54	-68.48
CC[NH+](CC)C(CNC(=O)C1=CC=CC(CC(=O)[O-])=C1)C1=CSC=C1	REAL300004429885	0	49	0.0	-74.38	385.83	9.77	-64.61
CC[NH+](CC)C(CNC(=O)C1=C(CC(=O)[O-])OC=C1)C1=CSC=C1	REAL300004429886	0	46	0.0	-70.74	368.77	7.98	-62.76
CC[NH+](CC)C(CNC(=O)C1=C(CC(=O)[O-])OC=C1C)C1=CSC=C1	REAL300004429887	0	49	0.0	-52.48	391.08	8.03	-44.45
CC[NH+](CC)C(CNC(=O)C1=CC(C(=O)[O-])=CC=N1)C1=CSC=C1	REAL300004429888	0	45	0.0	-67.37	357.82	8.37	-59.00
CC[NH+](CC)C(CNC(=O)C12CC(C(=O)[O-])(C1)C2)C1=CSC=C1	REAL300004429889	0	47	0.0	-70.75	360.82	8.84	-61.91
CC[NH+](CC)C(CNC(=O)C1(C(=O)[O-])CCC1)C1=CSC=C1	REAL300004429890	0	46	0.0	-43.64	351.28	7.92	-35.72
CC[NH+](CC)C(CNC(=O)C(C)(C)C(=O)[O-])C1=CSC=C1	REAL300004429891	0	45	0.0	-70.94	338.52	9.22	-61.72
CC[NH+](CC)C(CNC(=O)CC1CCC(C(=O)[O-])CC1)C1=CSC=C1	REAL300004429892	0	55	0.0	-78.51	405.33	10.99	-67.52
CC[NH+](CC)C(CNC(=O)C12CCC(C(=O)[O-])(CC1)C2)C1=CSC=C1	REAL300004429893	0	53	0.0	-83.02	396.59	10.18	-72.84
CC[NH+](CC)C(CNC(=O)C12CCC(C(=O)[O-])(CC1)CC2)C1=CSC=C1	REAL300004429894	0	56	0.0	-74.66	407.45	9.92	-64.74
CC[NH+](CC)C(CNC(=O)CC(C)(C)CC(=O)[O-])C1=CSC=C1	REAL300004429895	0	51	0.0	-70.01	372.74	8.47	-61.54
CC[NH+](CC)C(CNC(=O)CCCC(=O)[O-])C1=CSC=C1	REAL300004429896	0	45	0.0	-72.53	345.23	8.34	-64.19
CC[NH+](CC)C(CNC(=O)CC(C)CC(=O)[O-])C1=CSC=C1	REAL300004429897	0	48	0.0	-71.06	359.61	9.12	-61.94
CC[NH+](CC)C(CNC(=O)C1=CC=NC2=C(C(=O)[O-])C=NN21)C1=CSC=C1	REAL300004429898	0	48	0.0	-69.07	384.07	9.19	-59.88
CC[NH+](CC)C(CNC(=O)C1=C(CC(=O)[O-])C2=CC=CC=C2N1)C1=CSC=C1	REAL300004429899	0	53	0.0	-79.78	414.34	10.59	-69.19
CC[NH+](CC)C(CNC(=O)C1=NOC(C(=O)[O-])=C1)C1=CSC=C1	REAL300004429900	0	42	0.0	-56.95	341.08	7.65	-49.30
CC[NH+](CC)C(CNC(=O)C1(C(=O)[O-])CCCC1)C1=CSC=C1	REAL300004429901	0	49	0.0	-51.59	359.11	9.52	-42.07
CC[NH+](CC)C(CNC(=O)C1=C(C)OC(C(=O)[O-])=C1)C1=CSC=C1	REAL300004429902	0	46	0.0	-66.64	369.47	8.21	-58.43
CC[NH+](CC)C(CNC(=O)C1=CC(C)=C(C(=O)[O-])O1)C1=CSC=C1	REAL300004429903	0	46	0.0	-54.55	364.57	9.06	-45.49
CC[NH+](CC)C(CNC(=O)CN1C=C(C(=O)[O-])C=N1)C1=CSC=C1	REAL300004429904	0	46	0.0	-84.01	364.52	7.41	-76.60
CC[NH+](CC)C(CNC(=O)C1=CC=C(C=CC(=O)[O-])O1)C1=CSC=C1	REAL300004429905	0	47	0.0	-60.85	381.58	8.07	-52.78
CC[NH+](CC)C(CNC(=O)C1(C(=O)[O-])CC2(CCC2)C1)C1=CSC=C1	REAL300004429906	0	53	0.0	-50.67	398.50	9.83	-40.84
CC[NH+](CC)C(CNC(=O)C1=CC=C(OCC(=O)[O-])C=C1)C1=CSC=C1	REAL300004429907	0	50	0.0	-71.24	393.17	10.22	-61.02
CC[NH+](CC)C(CNC(=O)CCSCC(=O)[O-])C1=CSC=C1	REAL300004429908	0	46	0.0	-68.21	370.03	9.26	-58.95
CC[NH+](CC)C(CNC(=O)C1=CC=C(C(=O)[O-])C=N1)C1=CSC=C1	REAL300004429909	0	45	0.0	-58.71	357.73	8.33	-50.38
CC[NH+](CC)C(CNC(=O)COCC(=O)[O-])C1=CSC=C1	REAL300004429910	0	43	0.0	-74.07	342.58	6.88	-67.19
CC[NH+](CC)C(CNC(=O)C1=CC(C(=O)[O-])=NN1C)C1=CSC=C1	REAL300004429911	0	46	0.0	-65.70	363.80	7.56	-58.14
CC[NH+](CC)C(CNC(=O)[C@H]1C[C@@H](C)[C@H](C(=O)[O-])O1)C1=CSC=C1	REAL300004429912	0	50	0.0	-78.04	384.47	9.44	-68.60
CC[NH+](CC)C(CNC(=O)C(C)(C)CCC(=O)[O-])C1=CSC=C1	REAL300004429913	0	51	0.0	-75.42	381.99	8.55	-66.87
CC[NH+](CC)C(CNC(=O)C1=CC=C(CC(=O)[O-])C=C1)C1=CSC=C1	REAL300004429914	0	49	0.0	-68.04	384.35	10.71	-57.33
CC[NH+](CC)C(CNC(=O)C1=CC=C(C=CC(=O)[O-])C=C1)C1=CSC=C1	REAL300004429915	0	50	0.0	-73.09	394.24	11.21	-61.88
CC[NH+](CC)C(CNC(=O)C=CC1=CC(C(=O)[O-])=CO1)C1=CSC=C1	REAL300004429916	0	47	0.0	-74.32	381.23	9.33	-64.99
CC[NH+](CC)C(CNC(=O)C1=CC=CC=C1CCC(=O)[O-])C1=CSC=C1	REAL300004429917	0	52	0.0	-79.32	396.52	11.40	-67.92
CC[NH+](CC)C(CNC(=O)COCC1=C(C(=O)[O-])N=CO1)C1=CSC=C1	REAL300004429918	0	49	0.0	-82.94	394.92	5.63	-77.31
CC[NH+](CC)C(CNC(=O)C=CC1=CC=C(C(=O)[O-])O1)C1=CSC=C1	REAL300004429919	0	47	0.0	-67.20	382.76	9.70	-57.50
CC[NH+](CC)C(CNC(=O)[C@H]1CC[C@@H](C(=O)[O-])C1)C1=CSC=C1	REAL300004429920	0	49	0.0	-77.02	371.08	8.54	-68.48
CC[NH+](CC)C(CNC(=O)C1=CC=C(C)C(C(=O)[O-])=C1)C1=CSC=C1	REAL300004429921	0	49	0.0	-81.35	371.78	10.21	-71.14
CC[NH+](CC)C(CNC(=O)C1=CN=CC(C(=O)[O-])=C1)C1=CSC=C1	REAL300004429922	0	45	0.0	-74.26	351.03	7.90	-66.36
CC[NH+](CC)C(CNC(=O)C1=CC(C(=O)[O-])=CN=C1C)C1=CSC=C1	REAL300004429923	0	48	0.0	-61.74	377.60	7.94	-53.80
CC[NH+](CC)C(CNC(=O)CN1C=CC(C(=O)[O-])=N1)C1=CSC=C1	REAL300004429924	0	46	0.0	-92.42	368.23	8.05	-84.37
CC[NH+](CC)C(CNC(=O)CCCN1C=CC(C(=O)[O-])=N1)C1=CSC=C1	REAL300004429925	0	52	0.0	-93.16	408.11	9.27	-83.89
CC[NH+](CC)C(CNC(=O)[C@H]1CC[C@H]1C(=O)[O-])C1=CSC=C1	REAL300004429926	0	46	0.0	-49.74	340.94	8.45	-41.29
CC[NH+](CC)C(CNC(=O)[C@H]1CC[C@@H](CCC(=O)[O-])O1)C1=CSC=C1	REAL300004429927	0	53	0.0	-78.95	410.88	9.02	-69.93
CC[NH+](CC)C(CNC(=O)CC[C@@H]1C[C@H](C(=O)[O-])CO1)C1=CSC=C1	REAL300004429928	0	53	0.0	-71.94	408.80	7.85	-64.09
CC[NH+](CC)C(CNC(=O)[C@H]1CC[C@H]1C(=O)[O-])C1=CSC=C1	REAL300004429929	0	46	0.0	-49.74	340.94	8.45	-41.29
CC[NH+](CC)C(CNC(=O)[C@H]1C[C@H]1C(=O)[O-])C1=CSC=C1	REAL300004429930	0	43	0.0	-49.73	336.74	7.48	-42.25
CC[NH+](CC)C(CNC(=O)C1=C(C)C=C(C(=O)[O-])O1)C1=CSC=C1	REAL300004429931	0	46	0.0	-62.88	370.57	8.15	-54.73
CC[NH+](CC)C(CNC(=O)[C@@H]1C2C=CC(CC2)[C@@H]1C(=O)[O-])C1=CSC=C1	REAL300004429932	0	54	0.0	-50.22	398.29	10.10	-40.12
CCC(C(=O)[O-])C(=O)NCC(C1=CSC=C1)[NH+](CC)CC	REAL300004429933	0	45	0.0	-37.55	333.72	7.93	-29.62
CC[NH+](CC)C(CNC(=O)C(C(=O)[O-])C(C)C)C1=CSC=C1	REAL300004429934	0	48	0.0	-51.32	361.07	9.07	-42.25
CC[NH+](CC)C(CNC(=O)[C@H]1CCCC[C@H]1C(=O)[O-])C1=CSC=C1	REAL300004429935	0	52	0.0	-65.66	373.53	10.84	-54.82
CC[NH+](CC)C(CNC(=O)CN1CCCC(C(=O)[O-])C1)C1=CSC=C1	REAL300004429936	1	54	0.0	-68.37	403.40	7.07	-61.30
CC[NH+](CC)C(CNC(=O)[C@@H]1C[C@H]1C(=O)[O-])C1=CSC=C1	REAL300004429937	0	43	0.0	-68.31	342.72	7.59	-60.72
CC[NH+](CC)C(CNC(=O)C1(C(=O)[O-])CC1C1=CC=CC=C1)C1=CSC=C1	REAL300004429938	0	53	0.0	-45.12	395.16	10.90	-34.22
CC[NH+](CC)C(CNC(=O)C1=C(CC(=O)[O-])C2=CC=CC=C2N1)C1=CSC=C1	REAL300004429939	0	53	0.0	-79.78	414.34	10.59	-69.19
CC[NH+](CC)C(CNC(=O)CN1C=C(C(=O)[O-])C2=CC=CC=C21)C1=CSC=C1	REAL300004429940	0	53	0.0	-94.19	415.51	11.39	-82.80
CC[NH+](CC)C(CNC(=O)C1CC2(CC2C(=O)[O-])C1)C1=CSC=C1	REAL300004429941	0	50	0.0	-79.43	380.09	11.04	-68.39
CC[NH+](CC)C(CNC(=O)[C@H]1C[C@@H](C(=O)[O-])C1)C1=CSC=C1	REAL300004429942	0	46	0.0	-73.14	357.57	8.04	-65.10
CC[NH+](CC)C(CNC(=O)[C@H]1C[C@]1(C(=O)[O-])C(C)C)C1=CSC=C1	REAL300004429943	0	52	0.0	-72.89	396.86	10.16	-62.73
CC[NH+](CC)C(CNC(=O)C1=CC(C(=O)[O-])=CC=C1C)C1=CSC=C1	REAL300004429944	0	49	0.0	-54.05	378.99	9.71	-44.34
CC[NH+](CC)C(CNC(=O)C1CC(C)(C(=O)[O-])C1)C1=CSC=C1	REAL300004429945	0	49	0.0	-58.86	370.94	9.33	-49.53
CC[NH+](CC)C(CNC(=O)C1=C(C(=O)[O-])SC=C1)C1=CSC=C1	REAL300004429946	0	43	0.0	-69.49	352.59	8.86	-60.63
CC[NH+](CC)C(CNC(=O)C1=CC(C(=O)[O-])=NN1)C1=CSC=C1	REAL300004429947	0	43	0.0	-76.11	347.36	5.42	-70.69
CC[NH+](CC)C(CNC(=O)C1=CN=CC(C(=O)[O-])=C1C)C1=CSC=C1	REAL300004429948	0	48	0.0	-71.59	368.97	7.81	-63.78
CCCC(C(=O)[O-])C(=O)NCC(C1=CSC=C1)[NH+](CC)CC	REAL300004429949	0	48	0.0	-42.26	364.20	8.88	-33.38
CC[NH+](CC)C(CNC(=O)C1=CC=C(C(=O)[O-])C=C1C)C1=CSC=C1	REAL300004429950	0	49	0.0	-72.56	383.37	9.48	-63.08
CC[NH+](CC)C(CNC(=O)C1=CC=C(C(=O)[O-])C=C1Cl)C1=CSC=C1	REAL300004429951	0	46	0.0	-72.04	379.83	9.60	-62.44
CC[NH+](CC)C(CNC(=O)C1CC2(CC(C(=O)[O-])C2)C1)C1=CSC=C1	REAL300004429952	0	53	0.0	-75.29	404.42	9.86	-65.43
CC[NH+](CC)C(CNC(=O)C1=CC(OC)=CC(C(=O)[O-])=N1)C1=CSC=C1	REAL300004429953	0	49	0.0	-49.99	384.49	6.64	-43.35
CC[NH+](CC)C(CNC(=O)C1=CC=C(C(=O)[O-])N1C)C1=CSC=C1	REAL300004429954	0	47	0.0	-60.76	359.17	9.01	-51.75
CC[NH+](CC)C(CNC(=O)C1(C(=O)[O-])CC=CC1)C1=CSC=C1	REAL300004429955	0	47	0.0	-42.22	354.00	9.18	-33.04
CC[NH+](CC)C(CNC(=O)C1=CC=C(CCC(=O)[O-])C=C1)C1=CSC=C1	REAL300004429956	0	52	0.0	-70.93	405.23	11.49	-59.44
CC[NH+](CC)C(CNC(=O)C1=C(C(=O)[O-])C(C)=NN1)C1=CSC=C1	REAL300004429957	0	46	0.0	-70.75	355.92	7.86	-62.89
CC[NH+](CC)C(CNC(=O)CC1(CC(=O)[O-])CC1)C1=CSC=C1	REAL300004429958	0	49	0.0	-64.18	374.74	8.78	-55.40
CC[NH+](CC)C(CNC(=O)C1CC2(C1)C(C(=O)[O-])C2(F)F)C1=CSC=C1	REAL300004429959	0	50	0.0	-70.66	396.33	10.45	-60.21
CC[NH+](CC)C(CNC(=O)C1=CSC(C(=O)[O-])=N1)C1=CSC=C1	REAL300004429960	0	42	0.0	-58.96	356.01	6.22	-52.74
CC[NH+](CC)C(CNC(=O)C(OC)C(=O)[O-])C1=CSC=C1	REAL300004429961	0	43	0.0	-51.77	340.16	6.76	-45.01
CC[NH+](CC)C(CNC(=O)[C@@]1(C)C[C@H]1C(=O)[O-])C1=CSC=C1	REAL300004429962	0	46	0.0	-73.20	360.18	8.22	-64.98
CC[NH+](CC)C(CNC(=O)C1=C(C)SC(C(=O)[O-])=C1)C1=CSC=C1	REAL300004429963	0	46	0.0	-56.14	368.82	9.91	-46.23
CC[NH+](CC)C(CNC(=O)C1=C(F)C=CC(C(=O)[O-])=C1C)C1=CSC=C1	REAL300004429964	0	49	0.0	-59.70	391.81	9.42	-50.28
CC[NH+](CC)C(CNC(=O)CCC1=CC=CN=C1C(=O)[O-])C1=CSC=C1	REAL300004429965	0	51	0.0	-69.79	391.00	8.98	-60.81
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CN(C)C1=CC(CNC(=O)C2=CC(C(=O)[O-])=CC=N2)=CC=[NH+]1	REAL300004430409	0	38	0.0	-67.41	322.30	5.66	-61.75
CN(C)C1=CC(CNC(=O)CC2CCC(C(=O)[O-])CC2)=CC=[NH+]1	REAL300004430410	0	48	0.0	-75.45	369.32	8.33	-67.12
CN(C)C1=CC(CNC(=O)C23CCC(C(=O)[O-])(CC2)C3)=CC=[NH+]1	REAL300004430411	0	46	0.0	-77.19	358.83	7.75	-69.44
CN(C)C1=CC(CNC(=O)C23CCC(C(=O)[O-])(CC2)CC3)=CC=[NH+]1	REAL300004430412	0	49	0.0	-70.89	368.43	8.26	-62.63
CN(C)C1=CC(CNC(=O)C2=CC=NC3=C(C(=O)[O-])C=NN32)=CC=[NH+]1	REAL300004430413	0	41	0.0	-69.37	346.57	6.68	-62.69
CN(C)C1=CC(CNC(=O)C2=C(CC(=O)[O-])C3=CC=CC=C3N2)=CC=[NH+]1	REAL300004430414	0	46	0.0	-76.97	376.67	8.09	-68.88
CN(C)C1=CC(CNC(=O)CC2CCCC3=CC=C(C(=O)[O-])C=C32)=CC=[NH+]1	REAL300004430415	0	52	0.0	-66.48	403.07	10.30	-56.18
CC1=C(C(=O)NCC2=CC=[NH+]C(N(C)C)=C2)C=C(C(=O)[O-])O1	REAL300004430416	0	39	0.0	-61.31	329.00	6.52	-54.79
CC1=C(C(=O)[O-])OC(C(=O)NCC2=CC=[NH+]C(N(C)C)=C2)=C1	REAL300004430417	0	39	0.0	-56.79	330.11	6.29	-50.50
CN(C)C1=CC(CNC(=O)CN2C=C(C(=O)[O-])C=N2)=CC=[NH+]1	REAL300004430418	0	39	0.0	-78.28	331.27	5.49	-72.79
CN(C)C1=CC(CNC(=O)C2=CC=C(C=CC(=O)[O-])O2)=CC=[NH+]1	REAL300004430419	0	40	0.0	-60.07	344.26	6.96	-53.11
CN(C)C1=CC(CNC(=O)C2(C(=O)[O-])CC3(CCC3)C2)=CC=[NH+]1	REAL300004430420	0	46	0.0	-50.99	356.99	8.07	-42.92
CN(C)C1=CC(CNC(=O)C2=CC=C(OCC(=O)[O-])C=C2)=CC=[NH+]1	REAL300004430421	0	43	0.0	-69.10	355.52	7.62	-61.48
CN(C)C1=CC(CNC(=O)C2CC(C(=O)[O-])=NN2C2=CC=CC=C2)=CC=[NH+]1	REAL300004430422	0	48	0.0	-77.10	393.04	7.93	-69.17
CN(C)C1=CC(CNC(=O)C2=CC=C(C(=O)[O-])C=N2)=CC=[NH+]1	REAL300004430423	0	38	0.0	-59.32	322.11	5.64	-53.68
CN(C)C1=CC(CNC(=O)C2=CC(C(=O)[O-])=NN2C)=CC=[NH+]1	REAL300004430424	0	39	0.0	-66.45	326.46	5.01	-61.44
C[C@@H]1C[C@H](C(=O)NCC2=CC=[NH+]C(N(C)C)=C2)O[C@H]1C(=O)[O-]	REAL300004430425	0	43	0.0	-75.13	348.22	6.89	-68.24
CN(C)C1=CC(CNC(=O)C2=CC=C(CC(=O)[O-])C=C2)=CC=[NH+]1	REAL300004430426	0	42	0.0	-66.29	347.94	8.10	-58.19
CN(C)C1=CC(CNC(=O)C2=CC=C(C=CC(=O)[O-])C=C2)=CC=[NH+]1	REAL300004430427	0	43	0.0	-70.65	356.60	8.63	-62.02
CN(C)C1=CC(CNC(=O)C=CC2=CC(C(=O)[O-])=CO2)=CC=[NH+]1	REAL300004430428	0	40	0.0	-69.94	344.83	6.76	-63.18
CN(C)C1=CC(CNC(=O)C2=CC=CC=C2CCC(=O)[O-])=CC=[NH+]1	REAL300004430429	0	45	0.0	-75.72	359.65	8.87	-66.85
CN(C)C1=CC(CNC(=O)COCC2=C(C(=O)[O-])N=CO2)=CC=[NH+]1	REAL300004430430	0	42	0.0	-78.76	357.26	3.09	-75.67
CN(C)C1=CC(CNC(=O)C=CC2=CC=C(C(=O)[O-])O2)=CC=[NH+]1	REAL300004430431	0	40	0.0	-65.09	345.13	7.20	-57.89
CC1=CC=C(C(=O)NCC2=CC=[NH+]C(N(C)C)=C2)C=C1C(=O)[O-]	REAL300004430432	0	42	0.0	-78.58	340.08	7.89	-70.69
CN(C)C1=CC(CNC(=O)C2=CN=CC(C(=O)[O-])=C2)=CC=[NH+]1	REAL300004430433	0	38	0.0	-71.11	319.87	5.59	-65.52
CC1=NC=C(C(=O)[O-])C=C1C(=O)NCC1=CC=[NH+]C(N(C)C)=C1	REAL300004430434	0	41	0.0	-55.41	337.31	6.24	-49.17
CN(C)C1=CC(CNC(=O)CN2C=CC(C(=O)[O-])=N2)=CC=[NH+]1	REAL300004430435	0	39	0.0	-88.82	331.94	5.54	-83.28
CN(C)C1=CC(CNC(=O)CCCN2C=CC(C(=O)[O-])=N2)=CC=[NH+]1	REAL300004430436	0	45	0.0	-88.77	375.53	6.91	-81.86
CN(C)C1=CC(CNC(=O)[C@H]2CC[C@@H](CCC(=O)[O-])O2)=CC=[NH+]1	REAL300004430437	0	46	0.0	-77.38	368.44	7.28	-70.10
CN(C)C1=CC(CNC(=O)CC[C@@H]2C[C@H](C(=O)[O-])CO2)=CC=[NH+]1	REAL300004430438	0	46	0.0	-69.92	367.52	6.19	-63.73
CC1=C(C(=O)NCC2=CC=[NH+]C(N(C)C)=C2)OC(C(=O)[O-])=C1	REAL300004430439	0	39	0.0	-56.83	328.95	6.45	-50.38
CN(C)C1=CC(CNC(=O)[C@@H]2C3C=CC(CC3)[C@@H]2C(=O)[O-])=CC=[NH+]1	REAL300004430440	0	47	0.0	-60.13	357.42	8.44	-51.69
CN(C)C1=CC(CNC(=O)[C@H]2CCCC[C@H]2C(=O)[O-])=CC=[NH+]1	REAL300004430441	0	45	0.0	-70.46	339.13	8.08	-62.38
CN(C)C1=CC(CNC(=O)C[N@@H+]2CCCC(C(=O)[O-])C2)=CC=N1	REAL300004430442	1	47	0.0	-49.30	360.32	7.26	-42.04
CN(C)C1=CC(CNC(=O)C[N@H+]2CCCC(C(=O)[O-])C2)=CC=N1	REAL300004430442	1	47	0.0	-51.37	365.40	7.26	-44.11
CN(C)C1=CC(CNC(=O)C2(C(=O)[O-])CC2C2=CC=CC=C2)=CC=[NH+]1	REAL300004430443	0	46	0.0	-47.47	365.78	9.19	-38.28
CN(C)C1=CC(CNC(=O)C2=C(CC(=O)[O-])C3=CC=CC=C3N2)=CC=[NH+]1	REAL300004430444	0	46	0.0	-76.97	376.67	8.09	-68.88
CN(C)C1=CC(CNC(=O)CN2C=C(C(=O)[O-])C3=CC=CC=C32)=CC=[NH+]1	REAL300004430445	0	46	0.0	-89.26	382.91	9.49	-79.77
CN(C)C1=CC(CNC(=O)C2CC3(CC3C(=O)[O-])C2)=CC=[NH+]1	REAL300004430446	0	43	0.0	-77.00	343.80	8.53	-68.47
CC(C)[C@@]1(C(=O)[O-])C[C@@H]1C(=O)NCC1=CC=[NH+]C(N(C)C)=C1	REAL300004430447	0	45	0.0	-76.44	355.55	8.57	-67.87
CC1=CC=C(C(=O)[O-])C=C1C(=O)NCC1=CC=[NH+]C(N(C)C)=C1	REAL300004430448	0	42	0.0	-56.71	340.34	8.07	-48.64
CN(C)C1=CC(CNC(=O)C2=C(C(=O)[O-])SC=C2)=CC=[NH+]1	REAL300004430449	0	36	0.0	-76.57	313.54	7.26	-69.31
CC1=C(C(=O)[O-])C=NC=C1C(=O)NCC1=CC=[NH+]C(N(C)C)=C1	REAL300004430450	0	41	0.0	-69.00	331.54	6.14	-62.86
CC1=CC(C(=O)[O-])=CC=C1C(=O)NCC1=CC=[NH+]C(N(C)C)=C1	REAL300004430451	0	42	0.0	-69.01	341.86	8.04	-60.97
CN(C)C1=CC(CNC(=O)C2=CC=C(C(=O)[O-])C=C2Cl)=CC=[NH+]1	REAL300004430452	0	39	0.0	-67.93	337.35	7.87	-60.06
CN(C)C1=CC(CNC(=O)C2CC3(CC(C(=O)[O-])C3)C2)=CC=[NH+]1	REAL300004430453	0	46	0.0	-71.61	365.66	8.23	-63.38
COC1=CC(C(=O)[O-])=NC(C(=O)NCC2=CC=[NH+]C(N(C)C)=C2)=C1	REAL300004430454	0	42	0.0	-53.43	352.56	4.97	-48.46
CN(C)C1=CC(CNC(=O)C2=CC=C(C(=O)[O-])N2C)=CC=[NH+]1	REAL300004430455	0	40	0.0	-69.49	327.35	6.60	-62.89
CN(C)C1=CC(CNC(=O)C2=CC=C(CCC(=O)[O-])C=C2)=CC=[NH+]1	REAL300004430456	0	45	0.0	-68.46	369.45	8.95	-59.51
CC1=NNC(C(=O)NCC2=CC=[NH+]C(N(C)C)=C2)=C1C(=O)[O-]	REAL300004430457	1	39	0.0	-72.08	321.40	5.18	-66.90
CN(C)C1=CC(CNC(=O)C2CC3(C2)C(C(=O)[O-])C3(F)F)=CC=[NH+]1	REAL300004430458	0	43	0.0	-68.18	359.94	7.88	-60.30
CN(C)C1=CC(CNC(=O)C2=CSC(C(=O)[O-])=N2)=CC=[NH+]1	REAL300004430459	0	35	0.0	-53.44	315.54	4.51	-48.93
CC1=C(C(=O)NCC2=CC=[NH+]C(N(C)C)=C2)C=C(C(=O)[O-])S1	REAL300004430460	0	39	0.0	-58.09	335.12	7.21	-50.88
CN(C)C1=CC(CNC(=O)C2=CC3=C(SC(C(=O)[O-])=C3)S2)=CC=[NH+]1	REAL300004430461	0	39	0.0	-70.39	354.51	7.95	-62.44
COC1=CC(C(=O)[O-])=C(Cl)C(C(=O)NCC2=CC=[NH+]C(N(C)C)=C2)=C1	REAL300004430462	0	43	0.0	-72.25	363.46	7.01	-65.24
CC1=C(C(=O)[O-])C=CC(F)=C1C(=O)NCC1=CC=[NH+]C(N(C)C)=C1	REAL300004430463	0	42	0.0	-60.01	348.08	7.67	-52.34
CN(C)C1=CC(CNC(=O)C2=CC3=C(C(=O)[O-])C=CC=C3S2)=CC=[NH+]1	REAL300004430464	0	42	0.0	-78.07	359.69	8.61	-69.46
CN(C)C1=CC(CNC(=O)CCC2=CC=CN=C2C(=O)[O-])=CC=[NH+]1	REAL300004430465	0	44	0.0	-70.39	358.25	6.86	-63.53
CN(C)C1=CC(CNC(=O)C23CC(C(=O)[O-])(C2)CO3)=CC=[NH+]1	REAL300004430466	0	41	0.0	-62.70	334.36	4.94	-57.76
CN(C)C1=CC(CNC(=O)/C=C/C2=CC=C(C(=O)[O-])C=C2)=CC=[NH+]1	REAL300004430467	0	43	0.0	-73.39	360.28	8.51	-64.88
CN(C)C1=CC(CNC(=O)C2(C(=O)[O-])CC3(CCC3)C2)=CC=[NH+]1	REAL300004430468	0	46	0.0	-50.99	356.99	8.07	-42.92
CN(C)C1=CC(CNC(=O)C2=C(C(=O)[O-])C=NN2C)=CC=[NH+]1	REAL300004430469	0	39	0.0	-65.86	331.73	4.74	-61.12
CN(C)C1=CC(CNC(=O)C2=CC3=C(N2)C(C(=O)[O-])=CS3)=CC=[NH+]1	REAL300004430470	0	40	0.0	-58.95	349.88	6.39	-52.56
CN(C)C1=CC(CNC(=O)C2=CC3=C(C=C(C(=O)[O-])S3)N2)=CC=[NH+]1	REAL300004430471	0	40	0.0	-70.44	349.87	6.48	-63.96
CN(C)C1=CC(CNC(=O)C2=CC3=C(N2)C(C(=O)[O-])=CO3)=CC=[NH+]1	REAL300004430472	0	40	0.0	-60.74	342.39	5.52	-55.22
CC1=C(C(=O)[O-])C=CC=C1C(=O)NCC1=CC=[NH+]C(N(C)C)=C1	REAL300004430473	0	42	0.0	-76.26	334.68	7.95	-68.31
CN(C)C1=CC(CNC(=O)C=CC2=CC=C(C(=O)[O-])N=C2)=CC=[NH+]1	REAL300004430474	0	42	0.0	-74.66	355.17	6.77	-67.89
CN(C)C1=CC(CNC(=O)C2=CC(C(=O)[O-])=CS2)=CC=[NH+]1	REAL300004430475	0	36	0.0	-73.85	318.11	6.37	-67.48
CN(C)C1=CC(CNC(=O)[C@@H]2[C@H]3CC[C@H](O3)[C@@H]2C(=O)[O-])=CC=[NH+]1	REAL300004430476	0	44	0.0	-64.06	345.99	5.70	-58.36
CN(C)C1=CC(CNC(=O)C2=CC=CC3=C(C(=O)[O-])C=CC=C23)=CC=[NH+]1	REAL300004430477	0	45	0.0	-75.99	360.19	9.43	-66.56
CC(C)[C@]1(C(=O)NCC2=CC=[NH+]C(N(C)C)=C2)C[C@H]1C(=O)[O-]	REAL300004430478	0	45	0.0	-76.03	346.51	8.61	-67.42
CC1=CC(C(=O)[O-])=CC=C1CC(=O)NCC1=CC=[NH+]C(N(C)C)=C1	REAL300004430479	0	45	0.0	-82.35	367.14	8.47	-73.88
CN(C)C1=CC(CNC(=O)CC2=CC(C(=O)[O-])=CS2)=CC=[NH+]1	REAL300004430480	0	39	0.0	-77.76	341.09	7.18	-70.58
CN(C)C1=CC(CNC(=O)CC2=CC=C(C(=O)[O-])C(F)=C2)=CC=[NH+]1	REAL300004430481	0	42	0.0	-84.00	353.73	8.11	-75.89
CN(C)C1=CC(CNC(=O)C2=C3CCCCC3=C(C(=O)[O-])S2)=CC=[NH+]1	REAL300004430482	0	46	0.0	-62.20	373.52	8.87	-53.33
CN(C)C1=CC(CNC(=O)C23CCC(C(=O)[O-])(CC2)CC3)=CC=[NH+]1	REAL300004430483	0	49	0.0	-70.89	368.43	8.26	-62.63
CN(C)C1=CC=C(CNC(=O)C2=CC=CC(OCC(=O)[O-])=C2)C=[NH+]1	REAL300004430484	1	43	0.0	-75.82	355.52	7.61	-68.21
CN(C)C1=CC=C(CNC(=O)C2=CC=C(C(=O)[O-])S2)C=[NH+]1	REAL300004430485	1	36	0.0	-61.27	320.00	6.47	-54.80
CN(C)C1=CC=C(CNC(=O)C2=CC=CC(C(=O)[O-])=N2)C=[NH+]1	REAL300004430486	1	38	0.0	-54.29	323.82	5.58	-48.71
CC(SC1=CC=CC=C1C(=O)NCC1=CC=C(N(C)C)[NH+]=C1)C(=O)[O-]	REAL300004430487	1	46	0.0	-75.82	377.57	9.10	-66.72
CCOC1=CC(C(=O)NCC2=CC=C(N(C)C)[NH+]=C2)=CC=C1OCC(=O)[O-]	REAL300004430488	1	50	0.0	-74.23	407.78	8.26	-65.97
CN(C)C1=CC=C(CNC(=O)CCC2=CC=C(C(=O)[O-])C=C2)C=[NH+]1	REAL300004430489	1	45	0.0	-73.30	370.50	8.83	-64.47
CN(C)C1=CC=C(CNC(=O)C2=CC=NC(C(=O)[O-])=C2)C=[NH+]1	REAL300004430490	1	38	0.0	-81.02	321.79	5.55	-75.47
CN(C)C1=CC=C(CNC(=O)C=CC2=CC=C(C(=O)[O-])C=C2)C=[NH+]1	REAL300004430491	1	43	0.0	-73.10	358.95	8.53	-64.57
CN(C)C1=CC=C(CNC(=O)CNS(=O)(=O)C2=CC=C(C(=O)[O-])C=C2)C=[NH+]1	REAL300004430492	1	47	0.0	-71.10	403.18	3.72	-67.38
CN(C)C1=CC=C(CNC(=O)C2=CC(C(=O)[O-])=CC([N+](=O)[O-])=C2)C=[NH+]1	REAL300004430493	1	41	0.0	-69.66	352.98	8.01	-61.65
CN(C)C1=CC=C(CNC(=O)C2=CC(C(=O)[O-])=CC([N+](=O)[O-])=C2)C=[NH+]1	REAL300004430494	1	41	0.0	-69.66	352.98	8.01	-61.65
CC1=C(C(=O)[O-])C=NN1C1=CC=C(C(=O)NCC2=CC=C(N(C)C)[NH+]=C2)C=C1	REAL300004430495	1	49	0.0	-74.78	400.78	8.92	-65.86
CN(C)C1=CC=C(CNC(=O)C2=CC(C(=O)[O-])=NN2C2=CC=CC=C2)C=[NH+]1	REAL300004430496	1	46	0.0	-69.13	383.83	8.32	-60.81
CN(C)C1=CC=C(CNC(=O)CCC2=CC=CC=C2C(=O)[O-])C=[NH+]1	REAL300004430497	1	45	0.0	-62.87	362.24	8.57	-54.30
CC1=CC(C(=O)NCC2=CC=C(N(C)C)[NH+]=C2)=CC(C)=C1OCC(=O)[O-]	REAL300004430498	1	49	0.0	-71.29	399.53	9.18	-62.11
CN(C)C1=CC=C(CNC(=O)CC2=CC=CC(C(=O)[O-])=C2)C=[NH+]1	REAL300004430499	1	42	0.0	-76.72	349.49	8.02	-68.70
CN(C)C1=CC=C(CNC(=O)C2CCCC(C(=O)[O-])C2)C=[NH+]1	REAL300004430500	1	45	0.0	-77.53	345.30	7.38	-70.15
CN(C)C1=CC=C(CNC(=O)C2=CC=C(C(=O)[O-])N=C2)C=[NH+]1	REAL300004430501	1	38	0.0	-68.69	320.55	5.59	-63.10
CN(C)C1=CC=C(CNC(=O)C2=CC=C(C(=O)[O-])C=N2)C=[NH+]1	REAL300004430502	1	38	0.0	-58.78	323.21	5.62	-53.16
CN(C)C1=CC=C(CNC(=O)C2=CC=C(C(=O)[O-])C=C2F)C=[NH+]1	REAL300004430503	1	39	0.0	-69.20	330.23	7.38	-61.82
CN(C)C1=CC=C(CNC(=O)C2=CN=C(C(=O)[O-])C=N2)C=[NH+]1	REAL300004430504	1	37	0.0	-61.46	318.79	3.76	-57.70
CN(C)C1=CC=C(CNC(=O)[C@H]2CC[C@H](C(=O)[O-])CC2)C=[NH+]1	REAL300004430505	1	45	0.0	-68.42	350.59	7.61	-60.81
CN(C)C1=CC=C(CNC(=O)C2CCC(C(=O)[O-])CC2)C=[NH+]1	REAL300004430506	1	45	0.0	-68.52	351.83	7.55	-60.97
CN(C)C1=CC=C(CNC(=O)CC2=CC=C(C(=O)[O-])C=C2)C=[NH+]1	REAL300004430507	1	42	0.0	-80.31	349.49	8.03	-72.28
CN(C)C1=CC=C(CNC(=O)CN2C=C(C(=O)[O-])N=N2)C=[NH+]1	REAL300004430508	1	38	0.0	-81.39	327.62	4.01	-77.38
CC1=NC(C(=O)NCC2=CC=C(N(C)C)[NH+]=C2)=CC=C1C(=O)[O-]	REAL300004430509	1	41	0.0	-58.85	339.46	6.13	-52.72
CN(C)C1=CC=C(CNC(=O)C2=CC(Br)=CC(C(=O)[O-])=C2)C=[NH+]1	REAL300004430510	1	39	0.0	-71.38	346.10	7.95	-63.43
CN(C)C1=CC=C(CNC(=O)C2=CC=CC(CC(=O)[O-])=C2)C=[NH+]1	REAL300004430511	1	42	0.0	-72.42	347.01	8.11	-64.31
CN(C)C1=CC=C(CNC(=O)C2=CC=CC=C2C2=CC=CC=C2C(=O)[O-])C=[NH+]1	REAL300004430512	1	49	0.0	-67.81	390.86	10.73	-57.08
CN(C)C1=CC=C(CNC(=O)C2=C(CC(=O)[O-])OC=C2)C=[NH+]1	REAL300004430513	1	39	0.0	-71.13	327.28	6.26	-64.87
CC1=COC(CC(=O)[O-])=C1C(=O)NCC1=CC=C(N(C)C)[NH+]=C1	REAL300004430514	1	42	0.0	-48.62	353.77	6.91	-41.71
CN(C)C1=CC=C(CNC(=O)C2=CC(C(=O)[O-])=CC=N2)C=[NH+]1	REAL300004430515	1	38	0.0	-66.64	322.42	5.63	-61.01
CN(C)C1=CC=C(CNC(=O)CC2CCC(C(=O)[O-])CC2)C=[NH+]1	REAL300004430516	1	48	0.0	-74.64	369.46	8.30	-66.34
CN(C)C1=CC=C(CNC(=O)C23CCC(C(=O)[O-])(CC2)C3)C=[NH+]1	REAL300004430517	1	46	0.0	-76.84	358.79	7.73	-69.11
CN(C)C1=CC=C(CNC(=O)C23CCC(C(=O)[O-])(CC2)CC3)C=[NH+]1	REAL300004430518	1	49	0.0	-70.79	368.39	8.25	-62.54
CN(C)C1=CC=C(CNC(=O)C2=CC=NC3=C(C(=O)[O-])C=NN32)C=[NH+]1	REAL300004430519	1	41	0.0	-68.73	347.66	6.66	-62.07
CN(C)C1=CC=C(CNC(=O)C2=C(CC(=O)[O-])C3=CC=CC=C3N2)C=[NH+]1	REAL300004430520	1	46	0.0	-76.65	376.97	8.05	-68.60
CN(C)C1=CC=C(CNC(=O)CC2CCCC3=CC=C(C(=O)[O-])C=C32)C=[NH+]1	REAL300004430521	1	52	0.0	-66.38	403.44	10.22	-56.16
CC1=C(C(=O)NCC2=CC=C(N(C)C)[NH+]=C2)C=C(C(=O)[O-])O1	REAL300004430522	1	39	0.0	-60.70	328.93	6.51	-54.19
CC1=C(C(=O)[O-])OC(C(=O)NCC2=CC=C(N(C)C)[NH+]=C2)=C1	REAL300004430523	1	39	0.0	-56.35	329.17	6.32	-50.03
CN(C)C1=CC=C(CNC(=O)CN2C=C(C(=O)[O-])C=N2)C=[NH+]1	REAL300004430524	1	39	0.0	-77.60	331.41	5.51	-72.09
CN(C)C1=CC=C(CNC(=O)C2=CC=C(C=CC(=O)[O-])O2)C=[NH+]1	REAL300004430525	1	40	0.0	-59.73	344.38	6.93	-52.80
CN(C)C1=CC=C(CNC(=O)C2(C(=O)[O-])CC3(CCC3)C2)C=[NH+]1	REAL300004430526	1	46	0.0	-46.70	356.84	8.00	-38.70
CN(C)C1=CC=C(CNC(=O)C2=CC=C(OCC(=O)[O-])C=C2)C=[NH+]1	REAL300004430527	1	43	0.0	-68.71	356.81	7.65	-61.06
CN(C)C1=CC=C(CNC(=O)C2CC(C(=O)[O-])=NN2C2=CC=CC=C2)C=[NH+]1	REAL300004430528	1	48	0.0	-75.41	393.81	7.86	-67.55
CN(C)C1=CC=C(CNC(=O)C2=CC=C(C(=O)[O-])C=N2)C=[NH+]1	REAL300004430529	1	38	0.0	-58.78	323.21	5.62	-53.16
CN(C)C1=CC=C(CNC(=O)C2=CC(C(=O)[O-])=NN2C)C=[NH+]1	REAL300004430530	1	39	0.0	-66.09	327.26	5.01	-61.08
C[C@@H]1C[C@H](C(=O)NCC2=CC=C(N(C)C)[NH+]=C2)O[C@H]1C(=O)[O-]	REAL300004430531	1	43	0.0	-75.20	348.02	6.87	-68.33
CN(C)C1=CC=C(CNC(=O)C2=CC=C(CC(=O)[O-])C=C2)C=[NH+]1	REAL300004430532	1	42	0.0	-65.44	346.65	8.15	-57.29
CN(C)C1=CC=C(CNC(=O)C2=CC=C(C=CC(=O)[O-])C=C2)C=[NH+]1	REAL300004430533	1	43	0.0	-70.48	356.90	8.64	-61.84
CN(C)C1=CC=C(CNC(=O)C=CC2=CC(C(=O)[O-])=CO2)C=[NH+]1	REAL300004430534	1	40	0.0	-69.54	343.90	6.78	-62.76
CN(C)C1=CC=C(CNC(=O)C2=CC=CC=C2CCC(=O)[O-])C=[NH+]1	REAL300004430535	1	45	0.0	-74.25	360.19	8.89	-65.36
CN(C)C1=CC=C(CNC(=O)COCC2=C(C(=O)[O-])N=CO2)C=[NH+]1	REAL300004430536	1	42	0.0	-77.05	357.21	3.08	-73.97
CN(C)C1=CC=C(CNC(=O)C=CC2=CC=C(C(=O)[O-])O2)C=[NH+]1	REAL300004430537	1	40	0.0	-64.71	345.28	7.17	-57.54
CC1=CC=C(C(=O)NCC2=CC=C(N(C)C)[NH+]=C2)C=C1C(=O)[O-]	REAL300004430538	1	42	0.0	-78.14	340.03	7.88	-70.26
CN(C)C1=CC=C(CNC(=O)C2=CN=CC(C(=O)[O-])=C2)C=[NH+]1	REAL300004430539	1	38	0.0	-70.66	320.96	5.57	-65.09
CC1=NC=C(C(=O)[O-])C=C1C(=O)NCC1=CC=C(N(C)C)[NH+]=C1	REAL300004430540	1	41	0.0	-54.98	337.24	6.22	-48.76
CN(C)C1=CC=C(CNC(=O)CN2C=CC(C(=O)[O-])=N2)C=[NH+]1	REAL300004430541	1	39	0.0	-87.27	331.79	5.48	-81.79
CN(C)C1=CC=C(CNC(=O)CCCN2C=CC(C(=O)[O-])=N2)C=[NH+]1	REAL300004430542	1	45	0.0	-88.31	374.50	6.89	-81.42
CN(C)C1=CC=C(CNC(=O)[C@H]2CC[C@@H](CCC(=O)[O-])O2)C=[NH+]1	REAL300004430543	1	46	0.0	-76.74	368.66	7.31	-69.43
CN(C)C1=CC=C(CNC(=O)CC[C@@H]2C[C@H](C(=O)[O-])CO2)C=[NH+]1	REAL300004430544	1	46	0.0	-69.38	367.63	6.16	-63.22
CC1=C(C(=O)NCC2=CC=C(N(C)C)[NH+]=C2)OC(C(=O)[O-])=C1	REAL300004430545	1	39	0.0	-56.37	329.06	6.42	-49.95
CN(C)C1=CC=C(CNC(=O)[C@@H]2C3C=CC(CC3)[C@@H]2C(=O)[O-])C=[NH+]1	REAL300004430546	1	47	0.0	-45.68	355.73	8.60	-37.08
CN(C)C1=CC=C(CNC(=O)[C@H]2CCCC[C@H]2C(=O)[O-])C=[NH+]1	REAL300004430547	1	45	0.0	-70.35	339.09	8.07	-62.28
CN(C)C1=CC=C(CNC(=O)C[N@@H+]2CCCC(C(=O)[O-])C2)C=N1	REAL300004430548	0	47	0.0	-48.63	359.14	7.23	-41.40
CN(C)C1=CC=C(CNC(=O)C[N@H+]2CCCC(C(=O)[O-])C2)C=N1	REAL300004430548	1	47	0.0	-50.65	366.48	7.27	-43.38
CN(C)C1=CC=C(CNC(=O)C2(C(=O)[O-])CC2C2=CC=CC=C2)C=[NH+]1	REAL300004430549	1	46	0.0	-44.00	364.40	9.20	-34.80
CN(C)C1=CC=C(CNC(=O)C2=C(CC(=O)[O-])C3=CC=CC=C3N2)C=[NH+]1	REAL300004430550	1	46	0.0	-76.65	376.97	8.05	-68.60
CN(C)C1=CC=C(CNC(=O)CN2C=C(C(=O)[O-])C3=CC=CC=C32)C=[NH+]1	REAL300004430551	1	46	0.0	-88.14	382.69	9.49	-78.65
CN(C)C1=CC=C(CNC(=O)C2CC3(CC3C(=O)[O-])C2)C=[NH+]1	REAL300004430552	1	43	0.0	-68.45	345.89	7.67	-60.78
CC(C)[C@@]1(C(=O)[O-])C[C@@H]1C(=O)NCC1=CC=C(N(C)C)[NH+]=C1	REAL300004430553	1	45	0.0	-69.10	358.96	8.36	-60.74
CC1=CC=C(C(=O)[O-])C=C1C(=O)NCC1=CC=C(N(C)C)[NH+]=C1	REAL300004430554	1	42	0.0	-56.35	340.87	8.02	-48.33
CN(C)C1=CC=C(CNC(=O)C2=C(C(=O)[O-])SC=C2)C=[NH+]1	REAL300004430555	1	36	0.0	-75.15	313.25	7.31	-67.84
CC1=C(C(=O)[O-])C=NC=C1C(=O)NCC1=CC=C(N(C)C)[NH+]=C1	REAL300004430556	1	41	0.0	-68.78	331.36	6.07	-62.71
CC1=CC(C(=O)[O-])=CC=C1C(=O)NCC1=CC=C(N(C)C)[NH+]=C1	REAL300004430557	1	42	0.0	-68.93	341.73	7.98	-60.95
CN(C)C1=CC=C(CNC(=O)C2=CC=C(C(=O)[O-])C=C2Cl)C=[NH+]1	REAL300004430558	1	39	0.0	-67.75	338.19	7.81	-59.94
CN(C)C1=CC=C(CNC(=O)C2CC3(CC(C(=O)[O-])C3)C2)C=[NH+]1	REAL300004430559	1	46	0.0	-71.23	365.40	8.19	-63.04
COC1=CC(C(=O)[O-])=NC(C(=O)NCC2=CC=C(N(C)C)[NH+]=C2)=C1	REAL300004430560	1	42	0.0	-52.62	352.52	4.96	-47.66
CN(C)C1=CC=C(CNC(=O)C2=CC=C(C(=O)[O-])N2C)C=[NH+]1	REAL300004430561	1	40	0.0	-69.14	327.43	6.56	-62.58
CN(C)C1=CC=C(CNC(=O)C2=CC=C(CCC(=O)[O-])C=C2)C=[NH+]1	REAL300004430562	1	45	0.0	-68.06	368.01	8.92	-59.14
CN(C)C1=CC=C(CNC(=O)C2CC3(C2)C(C(=O)[O-])C3(F)F)C=[NH+]1	REAL300004430564	1	43	0.0	-68.23	358.51	7.83	-60.40
CN(C)C1=CC=C(CNC(=O)C2=CSC(C(=O)[O-])=N2)C=[NH+]1	REAL300004430565	1	35	0.0	-52.45	314.34	4.50	-47.95
CC1=C(C(=O)NCC2=CC=C(N(C)C)[NH+]=C2)C=C(C(=O)[O-])S1	REAL300004430566	1	39	0.0	-57.33	336.13	7.16	-50.17
CN(C)C1=CC=C(CNC(=O)C2=CC3=C(SC(C(=O)[O-])=C3)S2)C=[NH+]1	REAL300004430567	1	39	0.0	-70.14	354.64	7.92	-62.22
COC1=CC(C(=O)[O-])=C(Cl)C(C(=O)NCC2=CC=C(N(C)C)[NH+]=C2)=C1	REAL300004430568	1	43	0.0	-71.84	363.42	6.98	-64.86
CC1=C(C(=O)[O-])C=CC(F)=C1C(=O)NCC1=CC=C(N(C)C)[NH+]=C1	REAL300004430569	1	42	0.0	-60.47	353.49	7.70	-52.77
CN(C)C1=CC=C(CNC(=O)C2=CC3=C(C(=O)[O-])C=CC=C3S2)C=[NH+]1	REAL300004430570	1	42	0.0	-77.21	360.88	8.57	-68.64
CN(C)C1=CC=C(CNC(=O)CCC2=CC=CN=C2C(=O)[O-])C=[NH+]1	REAL300004430571	1	44	0.0	-70.44	359.27	6.77	-63.67
CN(C)C1=CC=C(CNC(=O)C23CC(C(=O)[O-])(C2)CO3)C=[NH+]1	REAL300004430572	1	41	0.0	-62.20	335.56	4.90	-57.30
CN(C)C1=CC=C(CNC(=O)/C=C/C2=CC=C(C(=O)[O-])C=C2)C=[NH+]1	REAL300004430573	1	43	0.0	-73.16	358.97	8.52	-64.64
CN(C)C1=CC=C(CNC(=O)C2(C(=O)[O-])CC3(CCC3)C2)C=[NH+]1	REAL300004430574	1	46	0.0	-46.70	356.84	8.00	-38.70
CN(C)C1=CC=C(CNC(=O)C2=C(C(=O)[O-])C=NN2C)C=[NH+]1	REAL300004430575	1	39	0.0	-63.00	330.79	4.77	-58.23
CN(C)C1=CC=C(CNC(=O)C2=CC3=C(N2)C(C(=O)[O-])=CS3)C=[NH+]1	REAL300004430576	1	40	0.0	-58.59	349.99	6.35	-52.24
CN(C)C1=CC=C(CNC(=O)C2=CC3=C(C=C(C(=O)[O-])S3)N2)C=[NH+]1	REAL300004430577	1	40	0.0	-70.36	351.16	6.50	-63.86
CN(C)C1=CC=C(CNC(=O)C2=CC3=C(N2)C(C(=O)[O-])=CO3)C=[NH+]1	REAL300004430578	1	40	0.0	-60.48	342.33	5.50	-54.98
CC1=C(C(=O)[O-])C=CC=C1C(=O)NCC1=CC=C(N(C)C)[NH+]=C1	REAL300004430579	1	42	0.0	-75.70	334.64	7.93	-67.77
CN(C)C1=CC=C(CNC(=O)C=CC2=CC=C(C(=O)[O-])N=C2)C=[NH+]1	REAL300004430580	1	42	0.0	-74.27	356.00	6.72	-67.55
CN(C)C1=CC=C(CNC(=O)C2=CC(C(=O)[O-])=CS2)C=[NH+]1	REAL300004430581	1	36	0.0	-73.30	319.02	6.36	-66.94
CN(C)C1=CC=C(CNC(=O)[C@@H]2[C@H]3CC[C@H](O3)[C@@H]2C(=O)[O-])C=[NH+]1	REAL300004430582	1	44	0.0	-57.74	344.70	5.58	-52.16
CN(C)C1=CC=C(CNC(=O)C2=CC=CC3=C(C(=O)[O-])C=CC=C23)C=[NH+]1	REAL300004430583	1	45	0.0	-75.89	360.15	9.44	-66.45
CC(C)[C@]1(C(=O)NCC2=CC=C(N(C)C)[NH+]=C2)C[C@H]1C(=O)[O-]	REAL300004430584	1	45	0.0	-68.70	352.83	7.53	-61.17
CC1=CC(C(=O)[O-])=CC=C1CC(=O)NCC1=CC=C(N(C)C)[NH+]=C1	REAL300004430585	1	45	0.0	-81.86	367.07	8.44	-73.42
CN(C)C1=CC=C(CNC(=O)CC2=CC(C(=O)[O-])=CS2)C=[NH+]1	REAL300004430586	1	39	0.0	-77.44	341.03	7.17	-70.27
CN(C)C1=CC=C(CNC(=O)CC2=CC=C(C(=O)[O-])C(F)=C2)C=[NH+]1	REAL300004430587	1	42	0.0	-83.35	355.02	8.07	-75.28
CN(C)C1=CC=C(CNC(=O)C2=C3CCCCC3=C(C(=O)[O-])S2)C=[NH+]1	REAL300004430588	1	46	0.0	-61.66	374.80	8.88	-52.78
CN(C)C1=CC=C(CNC(=O)C23CCC(C(=O)[O-])(CC2)CC3)C=[NH+]1	REAL300004430589	1	49	0.0	-70.79	368.39	8.25	-62.54
CC[NH+]1CCN(C(C)CNC(=O)C2=CC=C(C(=O)[O-])C=C2)CC1	REAL300004430590	0	48	0.0	-71.62	361.71	6.31	-65.31
CC[NH+]1CCN(C(C)CNC(=O)C2=CC=CC(OCC(=O)[O-])=C2)CC1	REAL300004430591	0	52	0.0	-80.00	394.35	6.95	-73.05
CC[NH+]1CCN(C(C)CNC(=O)C2=CC=CC(C(=O)[O-])=C2)CC1	REAL300004430592	0	48	0.0	-82.70	363.27	6.66	-76.04
CC[NH+]1CCN(C(C)CNC(=O)C2=CC=C(C(=O)[O-])S2)CC1	REAL300004430593	0	45	0.0	-64.28	356.51	5.51	-58.77
CC[NH+]1CCN(C(C)CNC(=O)C2=CC=CC(C(=O)[O-])=N2)CC1	REAL300004430594	0	47	0.0	-58.26	361.39	4.94	-53.32
CC[NH+]1CCN(C(C)CNC(=O)C2=CC=CC=C2SC(C)C(=O)[O-])CC1	REAL300004430595	0	55	0.0	-83.27	414.83	8.17	-75.10
CCOC1=CC(C(=O)NCC(C)N2CC[NH+](CC)CC2)=CC=C1OCC(=O)[O-]	REAL300004430596	0	59	0.0	-76.43	445.34	7.62	-68.81
CC[NH+]1CCN(C(C)CNC(=O)CCC2=CC=C(C(=O)[O-])C=C2)CC1	REAL300004430597	0	54	0.0	-76.35	408.84	8.11	-68.24
CC[NH+]1CCN(C(C)CNC(=O)C2=CC=NC(C(=O)[O-])=C2)CC1	REAL300004430598	0	47	0.0	-84.24	359.36	4.90	-79.34
CC[NH+]1CCN(C(C)CNC(=O)C=CC2=CC=C(C(=O)[O-])C=C2)CC1	REAL300004430599	0	52	0.0	-75.90	397.29	7.81	-68.09
CC[NH+]1CCN(C(C)CNC(=O)C2=CC(C(=O)[O-])=CC([N+](=O)[O-])=C2)CC1	REAL300004430600	0	50	0.0	-72.98	389.57	6.93	-66.05
CC[NH+]1CCN(C(C)CNC(=O)C2=CC(C(=O)[O-])=CC([N+](=O)[O-])=C2)CC1	REAL300004430601	0	50	0.0	-72.98	389.57	6.93	-66.05
CC[NH+]1CCN(C(C)CNC(=O)C2=CC=C(N3N=CC(C(=O)[O-])=C3C)C=C2)CC1	REAL300004430602	0	58	0.0	-77.77	436.71	7.86	-69.91
CC[NH+]1CCN(C(C)CNC(=O)C2=CC(C(=O)[O-])=NN2C2=CC=CC=C2)CC1	REAL300004430603	0	55	0.0	-70.83	420.96	7.75	-63.08
CC[NH+]1CCN(C(C)CNC(=O)C2=CC=C(C(=O)[O-])O2)CC1	REAL300004430604	0	45	0.0	-58.95	349.71	5.08	-53.87
CC[NH+]1CCN(C(C)CNC(=O)CCC2=CC=CC=C2C(=O)[O-])CC1	REAL300004430605	0	54	0.0	-63.96	399.56	7.47	-56.49
CC[NH+]1CCN(C(C)CNC(=O)C2=CC(C)=C(OCC(=O)[O-])C(C)=C2)CC1	REAL300004430606	0	58	0.0	-74.21	437.01	8.14	-66.07
CC[NH+]1CCN(C(C)CNC(=O)CC2=CC=CC(C(=O)[O-])=C2)CC1	REAL300004430607	0	51	0.0	-79.31	386.59	6.99	-72.32
CC[NH+]1CCN(C(C)CNC(=O)C2CCCC(C(=O)[O-])C2)CC1	REAL300004430608	0	54	0.0	-83.91	383.01	6.84	-77.07
CC[NH+]1CCN(C(C)CNC(=O)C2=CC=C(C(=O)[O-])N=C2)CC1	REAL300004430609	0	47	0.0	-70.42	357.79	4.54	-65.88
CC[NH+]1CCN(C(C)CNC(=O)C2=CC=C(C(=O)[O-])C=N2)CC1	REAL300004430610	0	47	0.0	-61.92	359.62	4.62	-57.30
CC[NH+]1CCN(C(C)CNC(=O)CC(C)(C)CC(=O)[O-])CC1	REAL300004430611	0	53	0.0	-72.15	371.07	5.75	-66.40
CC[NH+]1CCN(C(C)CNC(=O)C2=CC=C(C(=O)[O-])C=C2F)CC1	REAL300004430612	0	48	0.0	-72.02	366.43	6.39	-65.63
CC[NH+]1CCN(C(C)CNC(=O)C2=CN=C(C(=O)[O-])C=N2)CC1	REAL300004430613	0	46	0.0	-64.40	355.21	2.76	-61.64
CC[NH+]1CCN(C(C)CNC(=O)[C@H]2CC[C@H](C(=O)[O-])CC2)CC1	REAL300004430614	0	54	0.0	-70.95	386.52	6.52	-64.43
CC[NH+]1CCN(C(C)CNC(=O)C2CCC(C(=O)[O-])CC2)CC1	REAL300004430615	0	54	0.0	-71.70	388.90	6.87	-64.83
CC[NH+]1CCN(C(C)CNC(=O)CC2=CC=C(C(=O)[O-])C=C2)CC1	REAL300004430616	0	51	0.0	-85.44	386.82	7.06	-78.38
CC[NH+]1CCN(C(C)CNC(=O)CN2C=C(C(=O)[O-])N=N2)CC1	REAL300004430617	0	47	0.0	-86.28	363.54	2.97	-83.31
CC[NH+]1CCN(C(C)CNC(=O)C2=CC=C(C(=O)[O-])C(C)=N2)CC1	REAL300004430618	0	50	0.0	-62.35	375.39	5.09	-57.26
CC[NH+]1CCN(C(C)CNC(=O)C2=CC(Br)=CC(C(=O)[O-])=C2)CC1	REAL300004430619	0	48	0.0	-75.97	383.51	6.95	-69.02
CC[NH+]1CCN(C(C)CNC(=O)C2=CC=C(C(=O)[O-])C=C2)CC1	REAL300004430620	0	48	0.0	-71.62	361.71	6.31	-65.31
CC[NH+]1CCN(C(C)CNC(=O)[C@H]2CC[C@@H](C(=O)[O-])C2)CC1	REAL300004430621	0	51	0.0	-78.84	369.10	5.90	-72.94
CC[NH+]1CCN(C(C)CNC(=O)C2=CC=CC(CC(=O)[O-])=C2)CC1	REAL300004430622	0	51	0.0	-77.75	383.93	7.01	-70.74
CC[NH+]1CCN(C(C)CNC(=O)C2=CC=CC=C2C2=CC=CC=C2C(=O)[O-])CC1	REAL300004430623	0	58	0.0	-79.19	429.31	10.06	-69.13
CC[NH+]1CCN(C(C)CNC(=O)C2=C(CC(=O)[O-])OC=C2)CC1	REAL300004430624	0	48	0.0	-79.58	364.17	5.22	-74.36
CC[NH+]1CCN(C(C)CNC(=O)C2=C(CC(=O)[O-])OC=C2C)CC1	REAL300004430625	0	51	0.0	-64.27	391.02	5.85	-58.42
CC[NH+]1CCN(C(C)CNC(=O)C2=CC(C(=O)[O-])=CC=N2)CC1	REAL300004430626	0	47	0.0	-72.20	359.32	4.60	-67.60
CC[NH+]1CCN(C(C)CNC(=O)C23CC(C(=O)[O-])(C2)C3)CC1	REAL300004430627	0	49	0.0	-69.95	365.65	5.92	-64.03
CC[NH+]1CCN(C(C)CNC(=O)CC2CCC(C(=O)[O-])CC2)CC1	REAL300004430628	0	57	0.0	-80.32	406.95	7.30	-73.02
CC[NH+]1CCN(C(C)CNC(=O)C23CCC(C(=O)[O-])(CC2)C3)CC1	REAL300004430629	0	55	0.0	-81.75	396.08	6.73	-75.02
CC[NH+]1CCN(C(C)CNC(=O)C23CCC(C(=O)[O-])(CC2)CC3)CC1	REAL300004430630	0	58	0.0	-73.40	404.97	7.17	-66.23
CC[NH+]1CCN(C(C)CNC(=O)CC(C)(C)CC(=O)[O-])CC1	REAL300004430631	0	53	0.0	-72.15	371.07	5.75	-66.40
CC[NH+]1CCN(C(C)CNC(=O)C2=CC=NC3=C(C(=O)[O-])C=NN32)CC1	REAL300004430632	0	50	0.0	-71.55	384.02	5.69	-65.86
CC[NH+]1CCN(C(C)CNC(=O)C2=C(CC(=O)[O-])C3=CC=CC=C3N2)CC1	REAL300004430633	0	55	0.0	-81.01	414.06	7.02	-73.99
CC[NH+]1CCN(C(C)CNC(=O)C2=NOC(C(=O)[O-])=C2)CC1	REAL300004430634	0	44	0.0	-60.88	342.59	3.87	-57.01
CC[NH+]1CCN(C(C)CNC(=O)C2(C(=O)[O-])CCCC2)CC1	REAL300004430635	0	51	0.0	-52.33	366.94	6.31	-46.02
CC[NH+]1CCN(C(C)CNC(=O)CC2CCCC3=CC=C(C(=O)[O-])C=C32)CC1	REAL300004430636	0	61	0.0	-73.49	441.35	9.13	-64.36
CC[NH+]1CCN(C(C)CNC(=O)C2=C(C)OC(C(=O)[O-])=C2)CC1	REAL300004430637	0	48	0.0	-63.03	364.87	5.40	-57.63
CC[NH+]1CCN(C(C)CNC(=O)C2=CC(C)=C(C(=O)[O-])O2)CC1	REAL300004430638	0	48	0.0	-58.95	366.57	5.32	-53.63
CC[NH+]1CCN(C(C)CNC(=O)CN2C=C(C(=O)[O-])C=N2)CC1	REAL300004430639	0	48	0.0	-82.67	368.46	4.45	-78.22
CC[NH+]1CCN(C(C)CNC(=O)C2=CC=C(C=CC(=O)[O-])O2)CC1	REAL300004430640	0	49	0.0	-61.62	381.70	5.95	-55.67
CC[NH+]1CCN(C(C)CNC(=O)C2(C(=O)[O-])CC3(CCC3)C2)CC1	REAL300004430641	0	55	0.0	-48.94	393.32	7.00	-41.94
CC[NH+]1CCN(C(C)CNC(=O)C2=CC=C(OCC(=O)[O-])C=C2)CC1	REAL300004430642	0	52	0.0	-72.10	392.72	6.59	-65.51
CC[NH+]1CCN(C(C)CNC(=O)C2CC(C(=O)[O-])=NN2C2=CC=CC=C2)CC1	REAL300004430643	0	57	0.0	-77.03	430.52	6.92	-70.11
CC[NH+]1CCN(C(C)CNC(=O)CCSCC(=O)[O-])CC1	REAL300004430644	0	48	0.0	-69.99	371.75	5.52	-64.47
CC[NH+]1CCN(C(C)CNC(=O)C2=CC=C(C(=O)[O-])C=N2)CC1	REAL300004430645	0	47	0.0	-61.92	359.62	4.62	-57.30
CC[NH+]1CCN(C(C)CNC(=O)C2=CC(C(=O)[O-])=NN2C)CC1	REAL300004430646	0	48	0.0	-80.41	363.04	4.45	-75.96
CC[NH+]1CCN(C(C)CNC(=O)[C@H]2C[C@@H](C)[C@H](C(=O)[O-])O2)CC1	REAL300004430647	0	52	0.0	-76.79	384.43	5.89	-70.90
CC[NH+]1CCN(C(C)CNC(=O)C(C)(C)CCC(=O)[O-])CC1	REAL300004430648	0	53	0.0	-78.48	379.88	5.86	-72.62
CC[NH+]1CCN(C(C)CNC(=O)C2=CC=C(CC(=O)[O-])C=C2)CC1	REAL300004430649	0	51	0.0	-70.91	383.90	7.08	-63.83
CC[NH+]1CCN(C(C)CNC(=O)C2=CC=C(C=CC(=O)[O-])C=C2)CC1	REAL300004430650	0	52	0.0	-73.39	393.79	7.59	-65.80
CC[NH+]1CCN(C(C)CNC(=O)C=CC2=CC(C(=O)[O-])=CO2)CC1	REAL300004430651	0	49	0.0	-73.74	381.22	5.81	-67.93
CC[NH+]1CCN(C(C)CNC(=O)C2=CC=CC=C2CCC(=O)[O-])CC1	REAL300004430652	0	54	0.0	-82.63	397.15	7.75	-74.88
CC[NH+]1CCN(C(C)CNC(=O)COCC2=C(C(=O)[O-])N=CO2)CC1	REAL300004430653	0	51	0.0	-85.31	395.55	2.36	-82.95
CC[NH+]1CCN(C(C)CNC(=O)C=CC2=CC=C(C(=O)[O-])O2)CC1	REAL300004430654	0	49	0.0	-67.33	382.76	6.18	-61.15
CC[NH+]1CCN(C(C)CNC(=O)[C@H]2CC[C@@H](C(=O)[O-])C2)CC1	REAL300004430655	0	51	0.0	-78.84	369.10	5.90	-72.94
CC[NH+]1CCN(C(C)CNC(=O)C2=CC=C(C)C(C(=O)[O-])=C2)CC1	REAL300004430656	0	51	0.0	-84.08	382.93	7.26	-76.82
CC[NH+]1CCN(C(C)CNC(=O)C2=CN=CC(C(=O)[O-])=C2)CC1	REAL300004430657	0	47	0.0	-74.69	357.38	4.56	-70.13
CC[NH+]1CCN(C(C)CNC(=O)C2=CC(C(=O)[O-])=CN=C2C)CC1	REAL300004430658	0	50	0.0	-57.30	374.83	5.59	-51.71
CC[NH+]1CCN(C(C)CNC(=O)CN2C=CC(C(=O)[O-])=N2)CC1	REAL300004430659	0	48	0.0	-92.15	367.79	4.48	-87.67
CC[NH+]1CCN(C(C)CNC(=O)CCCN2C=CC(C(=O)[O-])=N2)CC1	REAL300004430660	0	54	0.0	-91.73	412.46	6.16	-85.57
CC[NH+]1CCN(C(C)CNC(=O)[C@H]2CC[C@@H](CCC(=O)[O-])O2)CC1	REAL300004430661	0	55	0.0	-82.13	406.51	6.54	-75.59
CC[NH+]1CCN(C(C)CNC(=O)CC[C@@H]2C[C@H](C(=O)[O-])CO2)CC1	REAL300004430662	0	55	0.0	-72.92	405.03	5.16	-67.76
CC[NH+]1CCN(C(C)CNC(=O)C2=C(C)C=C(C(=O)[O-])O2)CC1	REAL300004430663	0	48	0.0	-59.02	365.95	5.38	-53.64
CC[NH+]1CCN(C(C)CNC(=O)[C@@H]2C3C=CC(CC3)[C@@H]2C(=O)[O-])CC1	REAL300004430664	0	56	0.0	-41.83	380.32	7.63	-34.20
CC[NH+]1CCN(C(C)CNC(=O)[C@H]2CCCC[C@H]2C(=O)[O-])CC1	REAL300004430665	0	54	0.0	-81.73	376.69	7.58	-74.15
CC[NH+]1CCN(C(C)CNC(=O)C2(C(=O)[O-])CC2C2=CC=CC=C2)CC1	REAL300004430667	0	55	0.0	-54.75	401.64	8.14	-46.61
CC[NH+]1CCN(C(C)CNC(=O)C2=C(CC(=O)[O-])C3=CC=CC=C3N2)CC1	REAL300004430668	0	55	0.0	-81.01	414.06	7.02	-73.99
CC[NH+]1CCN(C(C)CNC(=O)CN2C=C(C(=O)[O-])C3=CC=CC=C32)CC1	REAL300004430669	0	55	0.0	-91.25	419.73	8.43	-82.82
CC[NH+]1CCN(C(C)CNC(=O)C2CC3(CC3C(=O)[O-])C2)CC1	REAL300004430670	0	52	0.0	-84.07	380.10	7.54	-76.53
CC[NH+]1CCN(C(C)CNC(=O)[C@H]2C[C@]2(C(=O)[O-])C(C)C)CC1	REAL300004430671	0	54	0.0	-74.59	395.95	7.83	-66.76
CC[NH+]1CCN(C(C)CNC(=O)C2=CC(C(=O)[O-])=CC=C2C)CC1	REAL300004430672	0	51	0.0	-59.17	378.25	7.01	-52.16
CC[NH+]1CCN(C(C)CNC(=O)C2CC(C)(C(=O)[O-])C2)CC1	REAL300004430673	0	51	0.0	-72.91	366.60	5.56	-67.35
CC[NH+]1CCN(C(C)CNC(=O)C2=C(C(=O)[O-])SC=C2)CC1	REAL300004430674	0	45	0.0	-82.14	349.36	6.26	-75.88
CC[NH+]1CCN(C(C)CNC(=O)C2=CC(C(=O)[O-])=NN2)CC1	REAL300004430675	0	45	0.0	-76.09	346.08	2.77	-73.32
CC[NH+]1CCN(C(C)CNC(=O)C2=CN=CC(C(=O)[O-])=C2C)CC1	REAL300004430676	0	50	0.0	-72.15	368.42	5.17	-66.98
CC[NH+]1CCN(C(C)CNC(=O)C2=CC=C(C(=O)[O-])C=C2C)CC1	REAL300004430677	0	51	0.0	-71.31	377.95	6.99	-64.32
CC[NH+]1CCN(C(C)CNC(=O)C2=CC=C(C(=O)[O-])C=C2Cl)CC1	REAL300004430678	0	48	0.0	-70.32	374.39	6.81	-63.51
CC[NH+]1CCN(C(C)CNC(=O)C2CC3(CC(C(=O)[O-])C3)C2)CC1	REAL300004430679	0	55	0.0	-75.15	403.73	7.48	-67.67
CC[NH+]1CCN(C(C)CNC(=O)C2=CC(OC)=CC(C(=O)[O-])=N2)CC1	REAL300004430680	0	51	0.0	-55.94	390.07	3.95	-51.99
CC[NH+]1CCN(C(C)CNC(=O)C2=CC=C(C(=O)[O-])N2C)CC1	REAL300004430681	0	49	0.0	-64.46	362.57	6.25	-58.21
CC[NH+]1CCN(C(C)CNC(=O)C2(C(=O)[O-])CC=CC2)CC1	REAL300004430682	0	49	0.0	-51.94	358.11	5.80	-46.14
CC[NH+]1CCN(C(C)CNC(=O)C2=CC=C(CCC(=O)[O-])C=C2)CC1	REAL300004430683	0	54	0.0	-72.19	405.30	7.88	-64.31
CC[NH+]1CCN(C(C)CNC(=O)C2=C(C(=O)[O-])C(C)=NN2)CC1	REAL300004430684	0	48	0.0	-76.44	358.81	4.49	-71.95
CC[NH+]1CCN(C(C)CNC(=O)CC2(CC(=O)[O-])CC2)CC1	REAL300004430685	0	51	0.0	-70.48	373.77	6.08	-64.40
CC[NH+]1CCN(C(C)CNC(=O)C2CC3(C2)C(C(=O)[O-])C3(F)F)CC1	REAL300004430686	0	52	0.0	-80.75	391.30	7.50	-73.25
CC[NH+]1CCN(C(C)CNC(=O)C2=CSC(C(=O)[O-])=N2)CC1	REAL300004430687	0	44	0.0	-55.97	351.38	3.45	-52.52
CC[NH+]1CCN(C(C)CNC(=O)C2=C(C)SC(C(=O)[O-])=C2)CC1	REAL300004430688	0	48	0.0	-59.94	372.65	6.19	-53.75
CC[NH+]1CCN(C(C)CNC(=O)C2=CC3=C(SC(C(=O)[O-])=C3)S2)CC1	REAL300004430689	0	48	0.0	-73.64	391.73	6.89	-66.75
CC[NH+]1CCN(C(C)CNC(=O)C2=CC(OC)=CC(C(=O)[O-])=C2Cl)CC1	REAL300004430690	0	52	0.0	-75.30	400.98	6.36	-68.94
CC[NH+]1CCN(C(C)CNC(=O)C2=C(F)C=CC(C(=O)[O-])=C2C)CC1	REAL300004430691	0	51	0.0	-67.62	391.14	7.08	-60.54
CC[NH+]1CCN(C(C)CNC(=O)C2=CC3=C(C(=O)[O-])C=CC=C3S2)CC1	REAL300004430692	0	51	0.0	-84.17	396.89	7.58	-76.59
CC[NH+]1CCN(C(C)CNC(=O)CCC2=CC=CN=C2C(=O)[O-])CC1	REAL300004430693	0	53	0.0	-68.51	395.77	5.82	-62.69
CC[NH+]1CCN(C(C)CNC(=O)C23CC(C(=O)[O-])(C2)CO3)CC1	REAL300004430694	0	50	0.0	-66.13	372.13	3.92	-62.21
CC[NH+]1CCN(C(C)CNC(=O)/C=C/C2=CC=C(C(=O)[O-])C=C2)CC1	REAL300004430695	0	52	0.0	-75.80	397.79	7.86	-67.94
CC[NH+]1CCN(C(C)CNC(=O)C2(C(=O)[O-])CC3(CCC3)C2)CC1	REAL300004430696	0	55	0.0	-48.94	393.32	7.00	-41.94
CC[NH+]1CCN(C(C)CNC(=O)C2=C(C(=O)[O-])C=NN2C)CC1	REAL300004430697	0	48	0.0	-77.36	367.89	3.73	-73.63
CC[NH+]1CCN(C(C)CNC(=O)C2=CC3=C(N2)C(C(=O)[O-])=CS3)CC1	REAL300004430698	0	49	0.0	-60.51	386.89	5.32	-55.19
CC[NH+]1CCN(C(C)CNC(=O)C2=CC3=C(C=C(C(=O)[O-])S3)N2)CC1	REAL300004430699	0	49	0.0	-72.28	386.77	5.42	-66.86
CC[NH+]1CCN(C(C)CNC(=O)C2=CC3=C(N2)C(C(=O)[O-])=CO3)CC1	REAL300004430700	0	49	0.0	-62.08	379.18	4.56	-57.52
CC[NH+]1CCN(C(C)CNC(=O)C2=CC=CC(C(=O)[O-])=C2C)CC1	REAL300004430701	0	51	0.0	-81.37	372.93	6.97	-74.40
CC[NH+]1CCN(C(C)CNC(=O)C=CC2=CC=C(C(=O)[O-])N=C2)CC1	REAL300004430702	0	51	0.0	-77.38	392.45	5.78	-71.60
C=C1CCC1(C(=O)[O-])C(=O)NCC(C)N1CC[NH+](CC)CC1	REAL300004430703	0	49	0.0	-52.76	361.83	5.76	-47.00
CC[NH+]1CCN(C(C)CNC(=O)C2=CC(C(=O)[O-])=CS2)CC1	REAL300004430704	0	45	0.0	-78.47	355.43	5.36	-73.11
CC[NH+]1CCN(C(C)CNC(=O)[C@@H]2[C@H]3CC[C@H](O3)[C@@H]2C(=O)[O-])CC1	REAL300004430705	0	53	0.0	-77.13	383.15	4.29	-72.84
CC[NH+]1CCN(C(C)CNC(=O)C2=CC=CC3=C(C(=O)[O-])C=CC=C23)CC1	REAL300004430706	0	54	0.0	-78.45	399.42	8.85	-69.60
CC[NH+]1CCN(C(C)CNC(=O)[C@@]2(C(C)C)C[C@H]2C(=O)[O-])CC1	REAL300004430707	0	54	0.0	-68.98	390.95	6.64	-62.34
CC[NH+]1CCN(C(C)CNC(=O)CC2=CC=C(C(=O)[O-])C=C2C)CC1	REAL300004430708	0	54	0.0	-86.50	403.08	7.44	-79.06
CC[NH+]1CCN(C(C)CNC(=O)CC2=CC(C(=O)[O-])=CS2)CC1	REAL300004430709	0	48	0.0	-84.06	377.93	6.12	-77.94
CC[NH+]1CCN(C(C)CNC(=O)CC2=CC=C(C(=O)[O-])C(F)=C2)CC1	REAL300004430710	0	51	0.0	-87.87	391.99	7.33	-80.54
CC[NH+]1CCN(C(C)CNC(=O)[C@H]2[C@@H](C(=O)[O-])C2(C)C)CC1	REAL300004430711	0	51	0.0	-66.47	369.46	5.93	-60.54
CC[NH+]1CCN(C(C)CNC(=O)C2=C3CCCCC3=C(C(=O)[O-])S2)CC1	REAL300004430712	0	55	0.0	-64.59	411.15	7.92	-56.67
CC[NH+]1CCN(C(C)CNC(=O)C23CCC(C(=O)[O-])(CC2)CC3)CC1	REAL300004430713	0	58	0.0	-73.40	404.97	7.17	-66.23
C[NH+](C)C(CNC(=O)C1=CC=C(C(=O)[O-])C=C1)C1CCCCC1	REAL300004430714	0	49	0.0	-76.13	356.83	9.81	-66.32
C[NH+](C)C(CNC(=O)C1=CC=CC(OCC(=O)[O-])=C1)C1CCCCC1	REAL300004430715	0	53	0.0	-84.59	387.86	10.12	-74.47
C[NH+](C)C(CNC(=O)C1=CC=CC(C(=O)[O-])=C1)C1CCCCC1	REAL300004430716	0	49	0.0	-88.58	357.98	9.94	-78.64
C[NH+](C)C(CNC(=O)C1=CC=C(C(=O)[O-])S1)C1CCCCC1	REAL300004430717	0	46	0.0	-66.21	351.01	8.98	-57.23
C[NH+](C)C(CNC(=O)C1=CC=CC(C(=O)[O-])=N1)C1CCCCC1	REAL300004430718	0	48	0.0	-54.65	355.35	8.24	-46.41
CC(SC1=CC=CC=C1C(=O)NCC(C1CCCCC1)[NH+](C)C)C(=O)[O-]	REAL300004430719	0	56	0.0	-84.78	409.67	11.69	-73.09
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C[NH+](C)C(CNC(=O)CCC1=CC=C(C(=O)[O-])C=C1)C1CCCCC1	REAL300004430721	0	55	0.0	-80.68	402.85	11.33	-69.35
C[NH+](C)C(CNC(=O)C1=CC=NC(C(=O)[O-])=C1)C1CCCCC1	REAL300004430722	0	48	0.0	-91.07	354.08	8.17	-82.90
C[NH+](C)C(CNC(=O)C=CC1=CC=C(C(=O)[O-])C=C1)C1CCCCC1	REAL300004430723	0	53	0.0	-80.96	391.23	10.99	-69.97
C[NH+](C)C(CNC(=O)C1=CC(C(=O)[O-])=CC([N+](=O)[O-])=C1)C1CCCCC1	REAL300004430724	0	51	0.0	-59.28	385.00	10.47	-48.81
C[NH+](C)C(CNC(=O)C1=CC(C(=O)[O-])=CC([N+](=O)[O-])=C1)C1CCCCC1	REAL300004430725	0	51	0.0	-59.28	385.00	10.47	-48.81
CC1=C(C(=O)[O-])C=NN1C1=CC=C(C(=O)NCC(C2CCCCC2)[NH+](C)C)C=C1	REAL300004430726	0	59	0.0	-84.12	431.77	11.41	-72.71
C[NH+](C)C(CNC(=O)C1=CC(C(=O)[O-])=NN1C1=CC=CC=C1)C1CCCCC1	REAL300004430727	0	56	0.0	-76.05	413.58	11.46	-64.59
C[NH+](C)C(CNC(=O)CCC1=CC=CC=C1C(=O)[O-])C1CCCCC1	REAL300004430728	0	55	0.0	-64.58	394.46	11.07	-53.51
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C[NH+](C)C(CNC(=O)CC1=CC=CC(C(=O)[O-])=C1)C1CCCCC1	REAL300004430730	0	52	0.0	-87.94	381.51	10.47	-77.47
C[NH+](C)C(CNC(=O)C1CCCC(C(=O)[O-])C1)C1CCCCC1	REAL300004430731	0	55	0.0	-87.37	376.64	10.07	-77.30
C[NH+](C)C(CNC(=O)C1=CC=C(C(=O)[O-])N=C1)C1CCCCC1	REAL300004430732	0	48	0.0	-75.05	352.66	8.06	-66.99
C[NH+](C)C(CNC(=O)C1=CC=C(C(=O)[O-])C=N1)C1CCCCC1	REAL300004430733	0	48	0.0	-63.72	354.65	8.23	-55.49
C[NH+](C)C(CNC(=O)CC(C)(C)CC(=O)[O-])C1CCCCC1	REAL300004430734	0	54	0.0	-74.74	365.87	9.24	-65.50
C[NH+](C)C(CNC(=O)C1=CC=C(C(=O)[O-])C=C1F)C1CCCCC1	REAL300004430735	0	49	0.0	-77.16	361.24	9.88	-67.28
C[NH+](C)C(CNC(=O)C1=CN=C(C(=O)[O-])C=N1)C1CCCCC1	REAL300004430736	0	47	0.0	-67.00	350.23	6.38	-60.62
C[NH+](C)C(CNC(=O)[C@H]1CC[C@H](C(=O)[O-])CC1)C1CCCCC1	REAL300004430737	0	55	0.0	-77.02	380.87	10.72	-66.30
C[NH+](C)C(CNC(=O)C1CCC(C(=O)[O-])CC1)C1CCCCC1	REAL300004430738	0	55	0.0	-75.85	381.48	10.03	-65.82
C[NH+](C)C(CNC(=O)CC1=CC=C(C(=O)[O-])C=C1)C1CCCCC1	REAL300004430739	0	52	0.0	-89.55	381.38	10.49	-79.06
C[NH+](C)C(CNC(=O)CN1C=C(C(=O)[O-])N=N1)C1CCCCC1	REAL300004430740	0	48	0.0	-90.52	358.60	6.50	-84.02
CC1=NC(C(=O)NCC(C2CCCCC2)[NH+](C)C)=CC=C1C(=O)[O-]	REAL300004430741	0	51	0.0	-64.23	371.22	8.78	-55.45
C[NH+](C)C(CNC(=O)C1=CC(Br)=CC(C(=O)[O-])=C1)C1CCCCC1	REAL300004430742	0	49	0.0	-79.23	378.07	10.46	-68.77
C[NH+](C)C(CNC(=O)C1=CC=C(C(=O)[O-])C=C1)C1CCCCC1	REAL300004430743	0	49	0.0	-76.13	356.83	9.81	-66.32
C[NH+](C)C(CNC(=O)[C@H]1CC[C@@H](C(=O)[O-])C1)C1CCCCC1	REAL300004430744	0	52	0.0	-82.09	364.04	9.46	-72.63
C[NH+](C)C(CNC(=O)C1=CC=CC(CC(=O)[O-])=C1)C1CCCCC1	REAL300004430745	0	52	0.0	-79.98	380.17	10.70	-69.28
C[NH+](C)C(CNC(=O)C1=CC=CC=C1C1=CC=CC=C1C(=O)[O-])C1CCCCC1	REAL300004430746	0	59	0.0	-65.83	422.94	13.17	-52.66
C[NH+](C)C(CNC(=O)C1=C(CC(=O)[O-])OC=C1)C1CCCCC1	REAL300004430747	0	49	0.0	-75.06	359.23	8.76	-66.30
C[NH+](C)C(CNC(=O)C1=CC(C(=O)[O-])=CC=N1)C1CCCCC1	REAL300004430748	0	48	0.0	-72.51	354.37	8.13	-64.38
C[NH+](C)C(CNC(=O)C12CC(C(=O)[O-])(C1)C2)C1CCCCC1	REAL300004430749	0	50	0.0	-72.81	359.99	9.49	-63.32
C[NH+](C)C(CNC(=O)CC1CCC(C(=O)[O-])CC1)C1CCCCC1	REAL300004430750	0	58	0.0	-83.06	401.50	10.74	-72.32
C[NH+](C)C(CNC(=O)C12CCC(C(=O)[O-])(CC1)C2)C1CCCCC1	REAL300004430751	0	56	0.0	-87.48	389.04	10.87	-76.61
C[NH+](C)C(CNC(=O)C12CCC(C(=O)[O-])(CC1)CC2)C1CCCCC1	REAL300004430752	0	59	0.0	-79.89	396.63	11.30	-68.59
C[NH+](C)C(CNC(=O)CC(C)(C)CC(=O)[O-])C1CCCCC1	REAL300004430753	0	54	0.0	-74.74	365.87	9.24	-65.50
C[NH+](C)C(CNC(=O)C1=CC=NC2=C(C(=O)[O-])C=NN21)C1CCCCC1	REAL300004430754	0	51	0.0	-72.13	377.76	9.13	-63.00
C[NH+](C)C(CNC(=O)C1=C(CC(=O)[O-])C2=CC=CC=C2N1)C1CCCCC1	REAL300004430755	0	56	0.0	-83.95	408.93	10.56	-73.39
C[NH+](C)C(CNC(=O)C1(C(=O)[O-])CCCC1)C1CCCCC1	REAL300004430756	0	52	0.0	-45.82	356.78	9.42	-36.40
C[NH+](C)C(CNC(=O)CC1CCCC2=CC=C(C(=O)[O-])C=C21)C1CCCCC1	REAL300004430757	0	62	0.0	-69.80	435.18	12.82	-56.98
CC1=C(C(=O)NCC(C2CCCCC2)[NH+](C)C)C=C(C(=O)[O-])O1	REAL300004430758	0	49	0.0	-65.12	360.38	9.13	-55.99
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C[NH+](C)C(CNC(=O)CN1C=C(C(=O)[O-])C=N1)C1CCCCC1	REAL300004430760	0	49	0.0	-85.64	363.58	7.94	-77.70
C[NH+](C)C(CNC(=O)C1=CC=C(C=CC(=O)[O-])O1)C1CCCCC1	REAL300004430761	0	50	0.0	-64.02	376.27	9.40	-54.62
C[NH+](C)C(CNC(=O)C1(C(=O)[O-])CC2(CCC2)C1)C1CCCCC1	REAL300004430762	0	56	0.0	-42.14	383.72	10.46	-31.68
C[NH+](C)C(CNC(=O)C1=CC=C(OCC(=O)[O-])C=C1)C1CCCCC1	REAL300004430763	0	53	0.0	-76.54	387.84	10.11	-66.43
C[NH+](C)C(CNC(=O)C1CC(C(=O)[O-])=NN1C1=CC=CC=C1)C1CCCCC1	REAL300004430764	0	58	0.0	-81.80	423.28	11.06	-70.74
C[NH+](C)C(CNC(=O)CCSCC(=O)[O-])C1CCCCC1	REAL300004430765	0	49	0.0	-72.99	366.54	9.00	-63.99
C[NH+](C)C(CNC(=O)C1=CC=C(C(=O)[O-])C=N1)C1CCCCC1	REAL300004430766	0	48	0.0	-63.72	354.65	8.23	-55.49
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C[C@@H]1C[C@H](C(=O)NCC(C2CCCCC2)[NH+](C)C)O[C@H]1C(=O)[O-]	REAL300004430768	0	53	0.0	-79.39	379.05	9.36	-70.03
C[NH+](C)C(CNC(=O)C(C)(C)CCC(=O)[O-])C1CCCCC1	REAL300004430769	0	54	0.0	-81.75	373.77	9.47	-72.28
C[NH+](C)C(CNC(=O)C1=CC=C(CC(=O)[O-])C=C1)C1CCCCC1	REAL300004430770	0	52	0.0	-73.53	379.02	10.59	-62.94
C[NH+](C)C(CNC(=O)C1=CC=C(C=CC(=O)[O-])C=C1)C1CCCCC1	REAL300004430771	0	53	0.0	-78.37	388.92	11.10	-67.27
C[NH+](C)C(CNC(=O)C=CC1=CC(C(=O)[O-])=CO1)C1CCCCC1	REAL300004430772	0	50	0.0	-76.83	375.79	9.26	-67.57
C[NH+](C)C(CNC(=O)C1=CC=CC=C1CCC(=O)[O-])C1CCCCC1	REAL300004430773	0	55	0.0	-82.56	391.06	11.46	-71.10
C[NH+](C)C(CNC(=O)C=CC1=CC=C(C(=O)[O-])O1)C1CCCCC1	REAL300004430774	0	50	0.0	-69.80	377.32	9.61	-60.19
C[NH+](C)C(CNC(=O)[C@H]1CC[C@@H](C(=O)[O-])C1)C1CCCCC1	REAL300004430775	0	52	0.0	-82.09	364.04	9.46	-72.63
CC1=CC=C(C(=O)NCC(C2CCCCC2)[NH+](C)C)C=C1C(=O)[O-]	REAL300004430776	0	52	0.0	-86.41	371.97	10.44	-75.97
C[NH+](C)C(CNC(=O)C1=CN=CC(C(=O)[O-])=C1)C1CCCCC1	REAL300004430777	0	48	0.0	-79.57	353.14	8.15	-71.42
CC1=NC=C(C(=O)[O-])C=C1C(=O)NCC(C1CCCCC1)[NH+](C)C	REAL300004430778	0	51	0.0	-58.42	368.63	8.80	-49.62
C[NH+](C)C(CNC(=O)CN1C=CC(C(=O)[O-])=N1)C1CCCCC1	REAL300004430779	0	49	0.0	-94.59	362.91	7.97	-86.62
C[NH+](C)C(CNC(=O)CCCN1C=CC(C(=O)[O-])=N1)C1CCCCC1	REAL300004430780	0	55	0.0	-97.70	406.39	9.35	-88.35
C[NH+](C)C(CNC(=O)[C@H]1CC[C@@H](CCC(=O)[O-])O1)C1CCCCC1	REAL300004430781	0	56	0.0	-84.89	400.38	9.83	-75.06
C[NH+](C)C(CNC(=O)CC[C@@H]1C[C@H](C(=O)[O-])CO1)C1CCCCC1	REAL300004430782	0	56	0.0	-77.35	399.58	8.63	-68.72
CC1=C(C(=O)NCC(C2CCCCC2)[NH+](C)C)OC(C(=O)[O-])=C1	REAL300004430783	0	49	0.0	-58.97	360.95	8.89	-50.08
C[NH+](C)C(CNC(=O)[C@@H]1C2C=CC(CC2)[C@@H]1C(=O)[O-])C1CCCCC1	REAL300004430784	0	57	0.0	-65.25	388.00	11.01	-54.24
C[NH+](C)C(CNC(=O)[C@H]1CCCC[C@H]1C(=O)[O-])C1CCCCC1	REAL300004430785	0	55	0.0	-80.32	369.89	10.76	-69.56
C[NH+](C)C(CNC(=O)CN1CCCC(C(=O)[O-])C1)C1CCCCC1	REAL300004430786	1	57	0.0	-73.84	396.01	7.85	-65.99
C[NH+](C)C(CNC(=O)C1(C(=O)[O-])CC1C1=CC=CC=C1)C1CCCCC1	REAL300004430787	0	56	0.0	-46.44	396.76	11.63	-34.81
C[NH+](C)C(CNC(=O)C1=C(CC(=O)[O-])C2=CC=CC=C2N1)C1CCCCC1	REAL300004430788	0	56	0.0	-83.95	408.93	10.56	-73.39
C[NH+](C)C(CNC(=O)CN1C=C(C(=O)[O-])C2=CC=CC=C21)C1CCCCC1	REAL300004430789	0	56	0.0	-96.41	413.15	12.68	-83.73
C[NH+](C)C(CNC(=O)C1CC2(CC2C(=O)[O-])C1)C1CCCCC1	REAL300004430790	0	53	0.0	-77.82	377.86	10.16	-67.66
CC(C)[C@@]1(C(=O)[O-])C[C@@H]1C(=O)NCC(C1CCCCC1)[NH+](C)C	REAL300004430791	0	55	0.0	-82.66	383.01	10.97	-71.69
CC1=CC=C(C(=O)[O-])C=C1C(=O)NCC(C1CCCCC1)[NH+](C)C	REAL300004430792	0	52	0.0	-59.55	372.17	10.51	-49.04
C[NH+](C)C(CNC(=O)C1CC(C)(C(=O)[O-])C1)C1CCCCC1	REAL300004430793	0	52	0.0	-63.56	366.00	9.22	-54.34
C[NH+](C)C(CNC(=O)C1=C(C(=O)[O-])SC=C1)C1CCCCC1	REAL300004430794	0	46	0.0	-73.54	345.87	9.66	-63.88
C[NH+](C)C(CNC(=O)C1=CC(C(=O)[O-])=NN1)C1CCCCC1	REAL300004430795	0	46	0.0	-81.05	341.11	6.40	-74.65
CC1=C(C(=O)[O-])C=NC=C1C(=O)NCC(C1CCCCC1)[NH+](C)C	REAL300004430796	0	51	0.0	-76.35	362.17	8.57	-67.78
CC1=CC(C(=O)[O-])=CC=C1C(=O)NCC(C1CCCCC1)[NH+](C)C	REAL300004430797	0	52	0.0	-76.30	372.94	10.54	-65.76
C[NH+](C)C(CNC(=O)C1=CC=C(C(=O)[O-])C=C1Cl)C1CCCCC1	REAL300004430798	0	49	0.0	-75.43	369.20	10.31	-65.12
C[NH+](C)C(CNC(=O)C1CC2(CC(C(=O)[O-])C2)C1)C1CCCCC1	REAL300004430799	0	56	0.0	-80.50	395.91	11.33	-69.17
COC1=CC(C(=O)[O-])=NC(C(=O)NCC(C2CCCCC2)[NH+](C)C)=C1	REAL300004430800	0	52	0.0	-53.28	385.07	7.55	-45.73
CN1C(C(=O)[O-])=CC=C1C(=O)NCC(C1CCCCC1)[NH+](C)C	REAL300004430801	0	50	0.0	-66.66	352.56	8.91	-57.75
C[NH+](C)C(CNC(=O)C1(C(=O)[O-])CC=CC1)C1CCCCC1	REAL300004430802	0	50	0.0	-58.01	351.06	9.41	-48.60
C[NH+](C)C(CNC(=O)C1=CC=C(CCC(=O)[O-])C=C1)C1CCCCC1	REAL300004430803	0	55	0.0	-76.17	400.42	11.39	-64.78
CC1=NNC(C(=O)NCC(C2CCCCC2)[NH+](C)C)=C1C(=O)[O-]	REAL300004430804	0	49	0.0	-77.32	352.31	7.67	-69.65
C[NH+](C)C(CNC(=O)CC1(CC(=O)[O-])CC1)C1CCCCC1	REAL300004430805	0	52	0.0	-62.28	368.17	9.65	-52.63
C[NH+](C)C(CNC(=O)C1=CSC(C(=O)[O-])=N1)C1CCCCC1	REAL300004430806	0	45	0.0	-53.75	346.45	7.00	-46.75
CC1=C(C(=O)NCC(C2CCCCC2)[NH+](C)C)C=C(C(=O)[O-])S1	REAL300004430807	0	49	0.0	-60.50	367.21	9.70	-50.80
C[NH+](C)C(CNC(=O)C1=CC2=C(SC(C(=O)[O-])=C2)S1)C1CCCCC1	REAL300004430808	0	49	0.0	-77.61	386.53	10.37	-67.24
COC1=CC(C(=O)[O-])=C(Cl)C(C(=O)NCC(C2CCCCC2)[NH+](C)C)=C1	REAL300004430809	0	53	0.0	-80.51	394.97	9.66	-70.85
CC1=C(C(=O)[O-])C=CC(F)=C1C(=O)NCC(C1CCCCC1)[NH+](C)C	REAL300004430810	0	52	0.0	-66.28	380.75	10.18	-56.10
C[NH+](C)C(CNC(=O)C1=CC2=C(C(=O)[O-])C=CC=C2S1)C1CCCCC1	REAL300004430811	0	52	0.0	-85.32	392.41	11.26	-74.06
C[NH+](C)C(CNC(=O)CCC1=CC=CN=C1C(=O)[O-])C1CCCCC1	REAL300004430812	0	54	0.0	-77.02	390.23	9.26	-67.76
C[NH+](C)C(CNC(=O)C12CC(C(=O)[O-])(C1)CO2)C1CCCCC1	REAL300004430813	0	51	0.0	-70.17	365.07	8.04	-62.13
C[NH+](C)C(CNC(=O)/C=C/C1=CC=C(C(=O)[O-])C=C1)C1CCCCC1	REAL300004430814	0	53	0.0	-81.48	391.76	11.16	-70.32
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C[NH+](C)C(CNC(=O)C1=CC2=C(N1)C(C(=O)[O-])=CS2)C1CCCCC1	REAL300004430817	0	50	0.0	-62.06	381.89	8.81	-53.25
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CC(CNC(=O)C1=CC=C(C(=O)[O-])S1)[N@H+]1CCCCC1C	REAL300004431075	1	43	0.0	-61.89	330.88	7.62	-54.27
CC(CNC(=O)C1=CC=CC(C(=O)[O-])=N1)[N@@H+]1CCCCC1C	REAL300004431076	0	45	0.0	-51.85	340.44	6.71	-45.14
CC(CNC(=O)C1=CC=CC(C(=O)[O-])=N1)[N@H+]1CCCCC1C	REAL300004431076	1	45	0.0	-54.34	331.80	7.27	-47.07
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CC(CNC(=O)C=CC1=CC=C(C(=O)[O-])C=C1)[N@H+]1CCCCC1C	REAL300004431081	1	50	0.0	-74.97	371.08	10.31	-64.66
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CC(CNC(=O)C1=CC=C(C(=O)[O-])N=C1)[N@@H+]1CCCCC1C	REAL300004431091	0	45	0.0	-69.29	332.66	7.32	-61.97
CC(CNC(=O)C1=CC=C(C(=O)[O-])N=C1)[N@H+]1CCCCC1C	REAL300004431091	1	45	0.0	-70.21	332.21	6.71	-63.50
CC(CNC(=O)C1=CC=C(C(=O)[O-])C=N1)[N@@H+]1CCCCC1C	REAL300004431092	0	45	0.0	-58.95	334.09	7.16	-51.79
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CC(CNC(=O)C1=CC=C(C(=O)[O-])C=C1F)[N@@H+]1CCCCC1C	REAL300004431093	0	46	0.0	-69.98	341.31	9.17	-60.81
CC(CNC(=O)C1=CC=C(C(=O)[O-])C=C1F)[N@H+]1CCCCC1C	REAL300004431093	1	46	0.0	-70.09	341.18	9.19	-60.90
CC(CNC(=O)C1=CN=C(C(=O)[O-])C=N1)[N@@H+]1CCCCC1C	REAL300004431094	0	44	0.0	-61.51	334.92	4.79	-56.72
CC(CNC(=O)C1=CN=C(C(=O)[O-])C=N1)[N@H+]1CCCCC1C	REAL300004431094	1	44	0.0	-62.27	329.58	4.86	-57.41
CC(CNC(=O)[C@H]1CC[C@H](C(=O)[O-])CC1)[N@@H+]1CCCCC1C	REAL300004431095	0	52	0.0	-68.97	361.60	9.30	-59.67
CC(CNC(=O)[C@H]1CC[C@H](C(=O)[O-])CC1)[N@H+]1CCCCC1C	REAL300004431095	1	52	0.0	-70.49	362.68	8.69	-61.80
CC(CNC(=O)C1CCC(C(=O)[O-])CC1)[N@@H+]1CCCCC1C	REAL300004431096	0	52	0.0	-69.32	366.76	8.62	-60.70
CC(CNC(=O)C1CCC(C(=O)[O-])CC1)[N@H+]1CCCCC1C	REAL300004431096	1	52	0.0	-74.28	354.69	9.06	-65.22
CC(CNC(=O)CC1=CC=C(C(=O)[O-])C=C1)[N@@H+]1CCCCC1C	REAL300004431097	0	49	0.0	-82.90	366.71	9.12	-73.78
CC(CNC(=O)CC1=CC=C(C(=O)[O-])C=C1)[N@H+]1CCCCC1C	REAL300004431097	1	49	0.0	-83.55	361.26	9.14	-74.41
CC(CNC(=O)CN1C=C(C(=O)[O-])N=N1)[N@@H+]1CCCCC1C	REAL300004431098	0	45	0.0	-83.55	343.72	5.09	-78.46
CC(CNC(=O)CN1C=C(C(=O)[O-])N=N1)[N@H+]1CCCCC1C	REAL300004431098	1	45	0.0	-84.12	338.42	5.11	-79.01
CC1=NC(C(=O)NCC(C)[N@@H+]2CCCCC2C)=CC=C1C(=O)[O-]	REAL300004431099	0	48	0.0	-58.91	355.75	7.13	-51.78
CC1=NC(C(=O)NCC(C)[N@H+]2CCCCC2C)=CC=C1C(=O)[O-]	REAL300004431099	1	48	0.0	-59.66	349.91	7.27	-52.39
CC(CNC(=O)C1=CC(Br)=CC(C(=O)[O-])=C1)[N@@H+]1CCCCC1C	REAL300004431100	0	46	0.0	-72.53	358.07	9.70	-62.83
CC(CNC(=O)C1=CC(Br)=CC(C(=O)[O-])=C1)[N@H+]1CCCCC1C	REAL300004431100	1	46	0.0	-73.04	363.34	9.00	-64.04
CC(CNC(=O)C1=CC=C(C(=O)[O-])C=C1)[N@@H+]1CCCCC1C	REAL300004431101	0	46	0.0	-70.21	342.34	8.43	-61.78
CC(CNC(=O)C1=CC=C(C(=O)[O-])C=C1)[N@H+]1CCCCC1C	REAL300004431101	1	46	0.0	-70.58	336.45	9.00	-61.58
CC(CNC(=O)C1=CC=CC(CC(=O)[O-])=C1)[N@@H+]1CCCCC1C	REAL300004431102	0	49	0.0	-73.76	358.98	9.86	-63.90
CC(CNC(=O)C1=CC=CC(CC(=O)[O-])=C1)[N@H+]1CCCCC1C	REAL300004431102	1	49	0.0	-73.80	358.52	9.24	-64.56
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CC(CNC(=O)C12CCC(C(=O)[O-])(CC1)CC2)[N@@H+]1CCCCC1C	REAL300004431109	0	56	0.0	-72.40	380.21	9.92	-62.48
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CC(CNC(=O)C1=CC=NC2=C(C(=O)[O-])C=NN21)[N@@H+]1CCCCC1C	REAL300004431110	0	48	0.0	-68.84	358.42	7.80	-61.04
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CC(CNC(=O)C1=C(CC(=O)[O-])C2=CC=CC=C2N1)[N@@H+]1CCCCC1C	REAL300004431111	0	53	0.0	-77.23	394.10	9.08	-68.15
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CC(CNC(=O)CN1C=C(C(=O)[O-])C=N1)[N@@H+]1CCCCC1C	REAL300004431115	0	46	0.0	-79.26	348.63	6.59	-72.67
CC(CNC(=O)CN1C=C(C(=O)[O-])C=N1)[N@H+]1CCCCC1C	REAL300004431115	1	46	0.0	-79.15	343.14	7.15	-72.00
CC(CNC(=O)C1=CC=C(C=CC(=O)[O-])O1)[N@@H+]1CCCCC1C	REAL300004431116	0	47	0.0	-59.80	361.48	7.95	-51.85
CC(CNC(=O)C1=CC=C(C=CC(=O)[O-])O1)[N@H+]1CCCCC1C	REAL300004431116	1	47	0.0	-60.19	356.14	8.04	-52.15
CC(CNC(=O)C1(C(=O)[O-])CC2(CCC2)C1)[N@@H+]1CCCCC1C	REAL300004431117	0	53	0.0	-44.91	371.87	9.21	-35.70
CC(CNC(=O)C1(C(=O)[O-])CC2(CCC2)C1)[N@H+]1CCCCC1C	REAL300004431117	1	53	0.0	-40.95	362.50	9.41	-31.54
CC(CNC(=O)C1=CC=C(OCC(=O)[O-])C=C1)[N@@H+]1CCCCC1C	REAL300004431118	0	50	0.0	-70.83	373.05	8.70	-62.13
CC(CNC(=O)C1=CC=C(OCC(=O)[O-])C=C1)[N@H+]1CCCCC1C	REAL300004431118	1	50	0.0	-70.87	367.46	9.28	-61.59
CC(CNC(=O)C1CC(C(=O)[O-])=NN1C1=CC=CC=C1)[N@@H+]1CCCCC1C	REAL300004431119	0	55	0.0	-82.56	411.41	8.98	-73.58
CC(CNC(=O)C1CC(C(=O)[O-])=NN1C1=CC=CC=C1)[N@H+]1CCCCC1C	REAL300004431119	1	55	0.0	-76.10	404.28	9.05	-67.05
CC(CNC(=O)CCSCC(=O)[O-])[N@@H+]1CCCCC1C	REAL300004431120	0	46	0.0	-67.07	351.86	7.62	-59.45
CC(CNC(=O)CCSCC(=O)[O-])[N@H+]1CCCCC1C	REAL300004431120	1	46	0.0	-66.75	343.50	8.19	-58.56
CC(CNC(=O)C1=CC=C(C(=O)[O-])C=N1)[N@@H+]1CCCCC1C	REAL300004431121	0	45	0.0	-58.95	334.09	7.16	-51.79
CC(CNC(=O)C1=CC=C(C(=O)[O-])C=N1)[N@H+]1CCCCC1C	REAL300004431121	1	45	0.0	-59.13	331.08	7.26	-51.87
CC(CNC(=O)C1=CC(C(=O)[O-])=NN1C)[N@@H+]1CCCCC1C	REAL300004431122	0	46	0.0	-80.68	328.14	6.40	-74.28
CC(CNC(=O)C1=CC(C(=O)[O-])=NN1C)[N@H+]1CCCCC1C	REAL300004431122	1	46	0.0	-80.84	342.08	6.23	-74.61
CC(CNC(=O)[C@H]1C[C@@H](C)[C@H](C(=O)[O-])O1)[N@@H+]1CCCCC1C	REAL300004431123	0	50	0.0	-74.68	359.10	8.60	-66.08
CC(CNC(=O)[C@H]1C[C@@H](C)[C@H](C(=O)[O-])O1)[N@H+]1CCCCC1C	REAL300004431123	1	50	0.0	-77.62	358.80	7.96	-69.66
CC(CNC(=O)C1=CC=C(CC(=O)[O-])C=C1)[N@@H+]1CCCCC1C	REAL300004431124	0	49	0.0	-67.74	364.13	9.15	-58.59
CC(CNC(=O)C1=CC=C(CC(=O)[O-])C=C1)[N@H+]1CCCCC1C	REAL300004431124	1	49	0.0	-67.57	358.64	9.78	-57.79
CC(CNC(=O)C1=CC=C(C=CC(=O)[O-])C=C1)[N@@H+]1CCCCC1C	REAL300004431125	0	50	0.0	-72.72	374.01	9.67	-63.05
CC(CNC(=O)C1=CC=C(C=CC(=O)[O-])C=C1)[N@H+]1CCCCC1C	REAL300004431125	1	50	0.0	-72.65	368.53	10.28	-62.37
CC(CNC(=O)C=CC1=CC(C(=O)[O-])=CO1)[N@@H+]1CCCCC1C	REAL300004431126	0	47	0.0	-71.04	361.01	7.83	-63.21
CC(CNC(=O)C=CC1=CC(C(=O)[O-])=CO1)[N@H+]1CCCCC1C	REAL300004431126	1	47	0.0	-71.18	355.49	8.45	-62.73
CC(CNC(=O)C1=CC=CC=C1CCC(=O)[O-])[N@@H+]1CCCCC1C	REAL300004431127	0	52	0.0	-75.84	372.05	10.60	-65.24
CC(CNC(=O)C1=CC=CC=C1CCC(=O)[O-])[N@H+]1CCCCC1C	REAL300004431127	1	52	0.0	-75.58	371.06	9.97	-65.61
CC(CNC(=O)COCC1=C(C(=O)[O-])N=CO1)[N@@H+]1CCCCC1C	REAL300004431128	0	49	0.0	-78.53	374.81	4.18	-74.35
CC(CNC(=O)COCC1=C(C(=O)[O-])N=CO1)[N@H+]1CCCCC1C	REAL300004431128	1	49	0.0	-79.90	369.37	4.20	-75.70
CC(CNC(=O)C=CC1=CC=C(C(=O)[O-])O1)[N@@H+]1CCCCC1C	REAL300004431129	0	47	0.0	-64.85	362.55	8.19	-56.66
CC(CNC(=O)C=CC1=CC=C(C(=O)[O-])O1)[N@H+]1CCCCC1C	REAL300004431129	1	47	0.0	-65.50	357.03	8.80	-56.70
CC1=CC=C(C(=O)NCC(C)[N@@H+]2CCCCC2C)C=C1C(=O)[O-]	REAL300004431130	0	49	0.0	-81.09	356.72	9.70	-71.39
CC1=CC=C(C(=O)NCC(C)[N@H+]2CCCCC2C)C=C1C(=O)[O-]	REAL300004431130	1	49	0.0	-80.79	352.59	9.02	-71.77
CC(CNC(=O)C1=CN=CC(C(=O)[O-])=C1)[N@@H+]1CCCCC1C	REAL300004431131	0	45	0.0	-71.45	331.97	7.31	-64.14
CC(CNC(=O)C1=CN=CC(C(=O)[O-])=C1)[N@H+]1CCCCC1C	REAL300004431131	1	45	0.0	-70.80	328.82	7.21	-63.59
CC1=NC=C(C(=O)[O-])C=C1C(=O)NCC(C)[N@@H+]1CCCCC1C	REAL300004431132	0	48	0.0	-54.25	353.81	7.25	-47.00
CC1=NC=C(C(=O)[O-])C=C1C(=O)NCC(C)[N@H+]1CCCCC1C	REAL300004431132	1	48	0.0	-55.00	348.05	7.35	-47.65
CC(CNC(=O)CN1C=CC(C(=O)[O-])=N1)[N@@H+]1CCCCC1C	REAL300004431133	0	46	0.0	-89.73	348.10	6.56	-83.17
CC(CNC(=O)CN1C=CC(C(=O)[O-])=N1)[N@H+]1CCCCC1C	REAL300004431133	1	46	0.0	-88.25	342.48	7.16	-81.09
CC(CNC(=O)CCCN1C=CC(C(=O)[O-])=N1)[N@@H+]1CCCCC1C	REAL300004431134	0	52	0.0	-89.82	391.71	7.96	-81.86
CC(CNC(=O)CCCN1C=CC(C(=O)[O-])=N1)[N@H+]1CCCCC1C	REAL300004431134	1	52	0.0	-89.92	383.35	8.54	-81.38
CC(CNC(=O)[C@H]1CC[C@@H](CCC(=O)[O-])O1)[N@@H+]1CCCCC1C	REAL300004431135	0	53	0.0	-78.26	380.24	8.80	-69.46
CC(CNC(=O)[C@H]1CC[C@@H](CCC(=O)[O-])O1)[N@H+]1CCCCC1C	REAL300004431135	1	53	0.0	-79.01	379.88	8.40	-70.61
CC(CNC(=O)CC[C@@H]1C[C@H](C(=O)[O-])CO1)[N@@H+]1CCCCC1C	REAL300004431136	0	53	0.0	-68.99	378.49	7.31	-61.68
CC(CNC(=O)CC[C@@H]1C[C@H](C(=O)[O-])CO1)[N@H+]1CCCCC1C	REAL300004431136	1	53	0.0	-70.48	384.39	7.18	-63.30
CC1=C(C(=O)NCC(C)[N@@H+]2CCCCC2C)OC(C(=O)[O-])=C1	REAL300004431137	0	46	0.0	-55.06	346.30	7.45	-47.61
CC1=C(C(=O)NCC(C)[N@H+]2CCCCC2C)OC(C(=O)[O-])=C1	REAL300004431137	1	46	0.0	-55.66	340.82	7.53	-48.13
CC(CNC(=O)[C@@H]1C2C=CC(CC2)[C@@H]1C(=O)[O-])[N@@H+]1CCCCC1C	REAL300004431138	0	54	0.0	-58.44	367.98	10.15	-48.29
CC(CNC(=O)[C@@H]1C2C=CC(CC2)[C@@H]1C(=O)[O-])[N@H+]1CCCCC1C	REAL300004431138	1	54	0.0	-41.19	365.58	9.76	-31.43
CC(CNC(=O)[C@H]1CCCC[C@H]1C(=O)[O-])[N@@H+]1CCCCC1C	REAL300004431139	0	52	0.0	-67.64	349.95	9.21	-58.43
CC(CNC(=O)[C@H]1CCCC[C@H]1C(=O)[O-])[N@H+]1CCCCC1C	REAL300004431139	1	52	0.0	-71.38	348.49	9.79	-61.59
CC(CNC(=O)CN1CCCC(C(=O)[O-])C1)[N@@H+]1CCCCC1C	REAL300004431140	1	54	0.0	-68.86	376.92	6.12	-62.74
CC(CNC(=O)CN1CCCC(C(=O)[O-])C1)[N@H+]1CCCCC1C	REAL300004431140	1	54	0.0	-73.52	374.45	7.13	-66.39
CC(CNC(=O)C1(C(=O)[O-])CC1C1=CC=CC=C1)[N@@H+]1CCCCC1C	REAL300004431141	0	53	0.0	-49.44	378.61	11.07	-38.37
CC(CNC(=O)C1(C(=O)[O-])CC1C1=CC=CC=C1)[N@H+]1CCCCC1C	REAL300004431141	1	53	0.0	-47.03	385.95	10.38	-36.65
CC(CNC(=O)C1=C(CC(=O)[O-])C2=CC=CC=C2N1)[N@@H+]1CCCCC1C	REAL300004431142	0	53	0.0	-77.23	394.10	9.08	-68.15
CC(CNC(=O)C1=C(CC(=O)[O-])C2=CC=CC=C2N1)[N@H+]1CCCCC1C	REAL300004431142	1	53	0.0	-77.62	388.74	9.16	-68.46
CC(CNC(=O)CN1C=C(C(=O)[O-])C2=CC=CC=C21)[N@@H+]1CCCCC1C	REAL300004431143	0	53	0.0	-90.38	400.09	10.56	-79.82
CC(CNC(=O)CN1C=C(C(=O)[O-])C2=CC=CC=C21)[N@H+]1CCCCC1C	REAL300004431143	1	53	0.0	-89.57	394.69	11.06	-78.51
CC(CNC(=O)C1CC2(CC2C(=O)[O-])C1)[N@@H+]1CCCCC1C	REAL300004431144	0	50	0.0	-60.34	364.47	8.79	-51.55
CC(CNC(=O)C1CC2(CC2C(=O)[O-])C1)[N@H+]1CCCCC1C	REAL300004431144	1	50	0.0	-78.23	360.13	8.88	-69.35
CC(C)[C@@]1(C(=O)[O-])C[C@@H]1C(=O)NCC(C)[N@@H+]1CCCCC1C	REAL300004431145	0	52	0.0	-74.72	367.26	9.62	-65.10
CC(C)[C@@]1(C(=O)[O-])C[C@@H]1C(=O)NCC(C)[N@H+]1CCCCC1C	REAL300004431145	1	52	0.0	-73.39	364.90	10.13	-63.26
CC1=CC=C(C(=O)[O-])C=C1C(=O)NCC(C)[N@@H+]1CCCCC1C	REAL300004431146	0	49	0.0	-56.73	352.87	9.71	-47.02
CC1=CC=C(C(=O)[O-])C=C1C(=O)NCC(C)[N@H+]1CCCCC1C	REAL300004431146	1	49	0.0	-54.99	352.20	9.11	-45.88
CC(CNC(=O)C1=C(C(=O)[O-])SC=C1)[N@@H+]1CCCCC1C	REAL300004431147	0	43	0.0	-68.68	331.50	8.24	-60.44
CC(CNC(=O)C1=C(C(=O)[O-])SC=C1)[N@H+]1CCCCC1C	REAL300004431147	1	43	0.0	-69.91	326.63	8.26	-61.65
CC1=C(C(=O)[O-])C=NC=C1C(=O)NCC(C)[N@@H+]1CCCCC1C	REAL300004431148	0	48	0.0	-70.57	347.74	7.22	-63.35
CC1=C(C(=O)[O-])C=NC=C1C(=O)NCC(C)[N@H+]1CCCCC1C	REAL300004431148	1	48	0.0	-71.12	342.25	7.22	-63.90
CC1=CC(C(=O)[O-])=CC=C1C(=O)NCC(C)[N@@H+]1CCCCC1C	REAL300004431149	0	49	0.0	-70.44	358.41	9.11	-61.33
CC1=CC(C(=O)[O-])=CC=C1C(=O)NCC(C)[N@H+]1CCCCC1C	REAL300004431149	1	49	0.0	-70.99	352.18	9.11	-61.88
CC(CNC(=O)C1=CC=C(C(=O)[O-])C=C1Cl)[N@@H+]1CCCCC1C	REAL300004431150	0	46	0.0	-68.68	349.27	9.60	-59.08
CC(CNC(=O)C1=CC=C(C(=O)[O-])C=C1Cl)[N@H+]1CCCCC1C	REAL300004431150	1	46	0.0	-68.73	349.14	9.62	-59.11
CC(CNC(=O)C1CC2(CC(C(=O)[O-])C2)C1)[N@@H+]1CCCCC1C	REAL300004431151	0	53	0.0	-71.28	377.22	9.29	-61.99
CC(CNC(=O)C1CC2(CC(C(=O)[O-])C2)C1)[N@H+]1CCCCC1C	REAL300004431151	1	53	0.0	-72.80	377.84	9.94	-62.86
COC1=CC(C(=O)[O-])=NC(C(=O)NCC(C)[N@@H+]2CCCCC2C)=C1	REAL300004431152	0	49	0.0	-53.04	364.63	6.68	-46.36
COC1=CC(C(=O)[O-])=NC(C(=O)NCC(C)[N@H+]2CCCCC2C)=C1	REAL300004431152	1	49	0.0	-53.08	364.57	6.71	-46.37
CC(CNC(=O)C1=CC=C(C(=O)[O-])N1C)[N@@H+]1CCCCC1C	REAL300004431153	0	47	0.0	-60.79	341.13	7.88	-52.91
CC(CNC(=O)C1=CC=C(C(=O)[O-])N1C)[N@H+]1CCCCC1C	REAL300004431153	1	47	0.0	-70.66	338.95	8.19	-62.47
CC(CNC(=O)C1=CC=C(CCC(=O)[O-])C=C1)[N@@H+]1CCCCC1C	REAL300004431154	0	52	0.0	-70.46	385.52	9.96	-60.50
CC(CNC(=O)C1=CC=C(CCC(=O)[O-])C=C1)[N@H+]1CCCCC1C	REAL300004431154	1	52	0.0	-70.26	380.03	10.58	-59.68
CC1=NNC(C(=O)NCC(C)[N@@H+]2CCCCC2C)=C1C(=O)[O-]	REAL300004431155	0	46	0.0	-71.91	332.32	6.91	-65.00
CC1=NNC(C(=O)NCC(C)[N@H+]2CCCCC2C)=C1C(=O)[O-]	REAL300004431155	1	46	0.0	-71.64	331.88	6.31	-65.33
CC(CNC(=O)C1CC2(C1)C(C(=O)[O-])C2(F)F)[N@@H+]1CCCCC1C	REAL300004431156	0	50	0.0	-64.20	376.59	8.89	-55.31
CC(CNC(=O)C1CC2(C1)C(C(=O)[O-])C2(F)F)[N@H+]1CCCCC1C	REAL300004431156	1	50	0.0	-76.03	368.97	8.91	-67.12
CC(CNC(=O)C1=CSC(C(=O)[O-])=N1)[N@@H+]1CCCCC1C	REAL300004431157	0	42	0.0	-50.37	331.60	5.52	-44.85
CC(CNC(=O)C1=CSC(C(=O)[O-])=N1)[N@H+]1CCCCC1C	REAL300004431157	1	42	0.0	-52.04	326.07	6.13	-45.91
CC1=C(C(=O)NCC(C)[N@@H+]2CCCCC2C)C=C(C(=O)[O-])S1	REAL300004431158	0	46	0.0	-57.37	345.94	8.72	-48.65
CC1=C(C(=O)NCC(C)[N@H+]2CCCCC2C)C=C(C(=O)[O-])S1	REAL300004431158	1	46	0.0	-57.06	347.01	8.31	-48.75
CC(CNC(=O)C1=CC2=C(SC(C(=O)[O-])=C2)S1)[N@@H+]1CCCCC1C	REAL300004431159	0	46	0.0	-71.74	366.50	9.46	-62.28
CC(CNC(=O)C1=CC2=C(SC(C(=O)[O-])=C2)S1)[N@H+]1CCCCC1C	REAL300004431159	1	46	0.0	-71.20	363.49	9.58	-61.62
COC1=CC(C(=O)[O-])=C(Cl)C(C(=O)NCC(C)[N@@H+]2CCCCC2C)=C1	REAL300004431160	0	50	0.0	-73.43	379.61	8.07	-65.36
COC1=CC(C(=O)[O-])=C(Cl)C(C(=O)NCC(C)[N@H+]2CCCCC2C)=C1	REAL300004431160	1	50	0.0	-74.05	374.29	8.13	-65.92
CC1=C(C(=O)[O-])C=CC(F)=C1C(=O)NCC(C)[N@@H+]1CCCCC1C	REAL300004431161	0	49	0.0	-61.73	360.74	9.39	-52.34
CC1=C(C(=O)[O-])C=CC(F)=C1C(=O)NCC(C)[N@H+]1CCCCC1C	REAL300004431161	1	49	0.0	-60.61	361.35	9.42	-51.19
CC(CNC(=O)C1=CC2=C(C(=O)[O-])C=CC=C2S1)[N@@H+]1CCCCC1C	REAL300004431162	0	49	0.0	-78.52	371.75	9.72	-68.80
CC(CNC(=O)C1=CC2=C(C(=O)[O-])C=CC=C2S1)[N@H+]1CCCCC1C	REAL300004431162	1	49	0.0	-78.51	371.75	9.73	-68.78
CC(CNC(=O)CCC1=CC=CN=C1C(=O)[O-])[N@@H+]1CCCCC1C	REAL300004431163	0	51	0.0	-67.43	375.25	7.92	-59.51
CC(CNC(=O)CCC1=CC=CN=C1C(=O)[O-])[N@H+]1CCCCC1C	REAL300004431163	1	51	0.0	-64.96	366.71	8.49	-56.47
CC(CNC(=O)C12CC(C(=O)[O-])(C1)CO2)[N@@H+]1CCCCC1C	REAL300004431164	0	48	0.0	-62.37	352.60	6.01	-56.36
CC(CNC(=O)C12CC(C(=O)[O-])(C1)CO2)[N@H+]1CCCCC1C	REAL300004431164	1	48	0.0	-62.64	343.75	6.56	-56.08
CC(CNC(=O)/C=C/C1=CC=C(C(=O)[O-])C=C1)[N@@H+]1CCCCC1C	REAL300004431165	0	50	0.0	-74.91	371.30	10.28	-64.63
CC(CNC(=O)/C=C/C1=CC=C(C(=O)[O-])C=C1)[N@H+]1CCCCC1C	REAL300004431165	1	50	0.0	-75.08	376.48	9.58	-65.50
CC(CNC(=O)C1(C(=O)[O-])CC2(CCC2)C1)[N@@H+]1CCCCC1C	REAL300004431166	0	53	0.0	-44.91	371.87	9.21	-35.70
CC(CNC(=O)C1(C(=O)[O-])CC2(CCC2)C1)[N@H+]1CCCCC1C	REAL300004431166	1	53	0.0	-40.95	362.50	9.41	-31.54
CC(CNC(=O)C1=C(C(=O)[O-])C=NN1C)[N@@H+]1CCCCC1C	REAL300004431167	0	46	0.0	-77.38	329.45	7.22	-70.16
CC(CNC(=O)C1=C(C(=O)[O-])C=NN1C)[N@H+]1CCCCC1C	REAL300004431167	1	46	0.0	-78.18	329.53	7.25	-70.93
CC(CNC(=O)C1=CC2=C(N1)C(C(=O)[O-])=CS2)[N@@H+]1CCCCC1C	REAL300004431168	0	47	0.0	-58.50	361.75	7.46	-51.04
CC(CNC(=O)C1=CC2=C(N1)C(C(=O)[O-])=CS2)[N@H+]1CCCCC1C	REAL300004431168	1	47	0.0	-58.46	361.76	7.46	-51.00
CC(CNC(=O)C1=CC2=C(C=C(C(=O)[O-])S2)N1)[N@@H+]1CCCCC1C	REAL300004431169	0	47	0.0	-71.96	362.14	8.24	-63.72
CC(CNC(=O)C1=CC2=C(C=C(C(=O)[O-])S2)N1)[N@H+]1CCCCC1C	REAL300004431169	1	47	0.0	-72.95	361.69	7.62	-65.33
CC(CNC(=O)C1=CC2=C(N1)C(C(=O)[O-])=CO2)[N@@H+]1CCCCC1C	REAL300004431170	0	47	0.0	-60.97	353.21	7.04	-53.93
CC(CNC(=O)C1=CC2=C(N1)C(C(=O)[O-])=CO2)[N@H+]1CCCCC1C	REAL300004431170	1	47	0.0	-60.83	353.11	6.60	-54.23
CC1=C(C(=O)[O-])C=CC=C1C(=O)NCC(C)[N@@H+]1CCCCC1C	REAL300004431171	0	49	0.0	-78.42	352.05	8.93	-69.49
CC1=C(C(=O)[O-])C=CC=C1C(=O)NCC(C)[N@H+]1CCCCC1C	REAL300004431171	1	49	0.0	-77.55	346.56	9.55	-68.00
CC(CNC(=O)C=CC1=CC=C(C(=O)[O-])N=C1)[N@@H+]1CCCCC1C	REAL300004431172	0	49	0.0	-76.14	372.34	7.85	-68.29
CC(CNC(=O)C=CC1=CC=C(C(=O)[O-])N=C1)[N@H+]1CCCCC1C	REAL300004431172	1	49	0.0	-76.43	366.72	8.41	-68.02
CC(CNC(=O)C1=CC(C(=O)[O-])=CS1)[N@@H+]1CCCCC1C	REAL300004431173	0	43	0.0	-74.72	330.00	8.10	-66.62
CC(CNC(=O)C1=CC(C(=O)[O-])=CS1)[N@H+]1CCCCC1C	REAL300004431173	1	43	0.0	-74.25	335.23	7.40	-66.85
CC(CNC(=O)[C@@H]1[C@H]2CC[C@H](O2)[C@@H]1C(=O)[O-])[N@@H+]1CCCCC1C	REAL300004431174	0	51	0.0	-60.71	356.63	6.86	-53.85
CC(CNC(=O)[C@@H]1[C@H]2CC[C@H](O2)[C@@H]1C(=O)[O-])[N@H+]1CCCCC1C	REAL300004431174	1	51	0.0	-61.48	358.78	6.45	-55.03
CC(CNC(=O)C1=CC=CC2=C(C(=O)[O-])C=CC=C12)[N@@H+]1CCCCC1C	REAL300004431175	0	52	0.0	-78.55	377.80	10.44	-68.11
CC(CNC(=O)C1=CC=CC2=C(C(=O)[O-])C=CC=C12)[N@H+]1CCCCC1C	REAL300004431175	1	52	0.0	-79.31	372.69	10.54	-68.77
CC(C)[C@]1(C(=O)NCC(C)[N@@H+]2CCCCC2C)C[C@H]1C(=O)[O-]	REAL300004431176	0	52	0.0	-63.16	360.04	9.89	-53.27
CC(C)[C@]1(C(=O)NCC(C)[N@H+]2CCCCC2C)C[C@H]1C(=O)[O-]	REAL300004431176	1	52	0.0	-67.29	365.98	8.46	-58.83
CC1=CC(C(=O)[O-])=CC=C1CC(=O)NCC(C)[N@@H+]1CCCCC1C	REAL300004431177	0	52	0.0	-84.56	383.41	9.57	-74.99
CC1=CC(C(=O)[O-])=CC=C1CC(=O)NCC(C)[N@H+]1CCCCC1C	REAL300004431177	1	52	0.0	-83.78	375.04	10.15	-73.63
CC(CNC(=O)CC1=CC(C(=O)[O-])=CS1)[N@@H+]1CCCCC1C	REAL300004431178	0	46	0.0	-77.59	353.29	8.85	-68.74
CC(CNC(=O)CC1=CC(C(=O)[O-])=CS1)[N@H+]1CCCCC1C	REAL300004431178	1	46	0.0	-80.26	352.80	8.28	-71.98
CC(CNC(=O)CC1=CC=C(C(=O)[O-])C(F)=C1)[N@@H+]1CCCCC1C	REAL300004431179	0	49	0.0	-86.09	371.26	9.14	-76.95
CC(CNC(=O)CC1=CC=C(C(=O)[O-])C(F)=C1)[N@H+]1CCCCC1C	REAL300004431179	1	49	0.0	-86.32	365.66	9.69	-76.63
CC(CNC(=O)C1=C2CCCCC2=C(C(=O)[O-])S1)[N@@H+]1CCCCC1C	REAL300004431180	0	53	0.0	-63.02	385.79	10.63	-52.39
CC(CNC(=O)C1=C2CCCCC2=C(C(=O)[O-])S1)[N@H+]1CCCCC1C	REAL300004431180	1	53	0.0	-61.87	385.32	10.02	-51.85
CC(CNC(=O)C12CCC(C(=O)[O-])(CC1)CC2)[N@@H+]1CCCCC1C	REAL300004431181	0	56	0.0	-72.40	380.21	9.92	-62.48
CC(CNC(=O)C12CCC(C(=O)[O-])(CC1)CC2)[N@H+]1CCCCC1C	REAL300004431181	1	56	0.0	-73.68	380.17	9.36	-64.32
CC(CNC(=O)C[N@@H+]1CCCC(C(=O)[O-])C1)N(C)C1=CC=CC=C1	REAL300004431258	0	51	0.0	-45.65	382.56	8.85	-36.80
CC(CNC(=O)C[N@H+]1CCCC(C(=O)[O-])C1)N(C)C1=CC=CC=C1	REAL300004431258	1	51	0.0	-46.23	383.23	8.88	-37.35
C[NH+](C)C(CNC(=O)C1=CC=C(C(=O)[O-])C=C1)C1=CC=C(F)C=C1	REAL300004431306	0	43	0.0	-81.75	350.70	9.14	-72.61
C[NH+](C)C(CNC(=O)C1=CC=CC(OCC(=O)[O-])=C1)C1=CC=C(F)C=C1	REAL300004431307	0	47	0.0	-87.87	382.11	9.44	-78.43
C[NH+](C)C(CNC(=O)C1=CC=CC(C(=O)[O-])=C1)C1=CC=C(F)C=C1	REAL300004431308	0	43	0.0	-92.08	347.48	10.03	-82.05
C[NH+](C)C(CNC(=O)C1=CC=C(C(=O)[O-])S1)C1=CC=C(F)C=C1	REAL300004431309	0	40	0.0	-70.02	342.33	9.29	-60.73
C[NH+](C)C(CNC(=O)C1=CC=CC(C(=O)[O-])=N1)C1=CC=C(F)C=C1	REAL300004431310	0	42	0.0	-69.91	349.15	7.44	-62.47
CC(SC1=CC=CC=C1C(=O)NCC(C1=CC=C(F)C=C1)[NH+](C)C)C(=O)[O-]	REAL300004431311	0	50	0.0	-84.82	405.91	10.99	-73.83
C[NH+](C)C(CNC(=O)CCC1=CC=C(C(=O)[O-])C=C1)C1=CC=C(F)C=C1	REAL300004431312	0	49	0.0	-85.76	396.77	10.63	-75.13
C[NH+](C)C(CNC(=O)C1=CC=NC(C(=O)[O-])=C1)C1=CC=C(F)C=C1	REAL300004431313	0	42	0.0	-94.90	343.56	8.27	-86.63
C[NH+](C)C(CNC(=O)C=CC1=CC=C(C(=O)[O-])C=C1)C1=CC=C(F)C=C1	REAL300004431314	0	47	0.0	-85.52	385.22	10.32	-75.20
C[NH+](C)C(CNC(=O)C1=CC(C(=O)[O-])=CC([N+](=O)[O-])=C1)C1=CC=C(F)C=C1	REAL300004431315	0	45	0.0	-70.49	379.19	9.84	-60.65
C[NH+](C)C(CNC(=O)C1=CC(C(=O)[O-])=CC([N+](=O)[O-])=C1)C1=CC=C(F)C=C1	REAL300004431316	0	45	0.0	-70.49	379.19	9.84	-60.65
C[NH+](C)C(CNC(=O)C1=CC(C(=O)[O-])=NN1C1=CC=CC=C1)C1=CC=C(F)C=C1	REAL300004431317	0	50	0.0	-84.66	408.61	10.19	-74.47
C[NH+](C)C(CNC(=O)C1=CC=C(C(=O)[O-])O1)C1=CC=C(F)C=C1	REAL300004431318	0	40	0.0	-71.11	337.46	7.56	-63.55
C[NH+](C)C(CNC(=O)CCC1=CC=CC=C1C(=O)[O-])C1=CC=C(F)C=C1	REAL300004431319	0	49	0.0	-77.13	387.86	10.39	-66.74
CC1=CC(C(=O)NCC(C2=CC=C(F)C=C2)[NH+](C)C)=CC(C)=C1OCC(=O)[O-]	REAL300004431320	0	53	0.0	-84.94	426.13	10.98	-73.96
C[NH+](C)C(CNC(=O)CC1=CC=CC(C(=O)[O-])=C1)C1=CC=C(F)C=C1	REAL300004431321	0	46	0.0	-85.22	375.27	9.82	-75.40
C[NH+](C)C(CNC(=O)C1CCCC(C(=O)[O-])C1)C1=CC=C(F)C=C1	REAL300004431322	0	49	0.0	-91.56	365.22	10.03	-81.53
C[NH+](C)C(CNC(=O)C1=CC=C(C(=O)[O-])N=C1)C1=CC=C(F)C=C1	REAL300004431323	0	42	0.0	-83.02	346.91	7.39	-75.63
C[NH+](C)C(CNC(=O)C1=CC=C(C(=O)[O-])C=N1)C1=CC=C(F)C=C1	REAL300004431324	0	42	0.0	-72.27	348.00	7.41	-64.86
C[NH+](C)C(CNC(=O)CC(C)(C)CC(=O)[O-])C1=CC=C(F)C=C1	REAL300004431325	0	48	0.0	-79.20	356.54	9.45	-69.75
C[NH+](C)C(CNC(=O)C1=CC=C(C(=O)[O-])C=C1F)C1=CC=C(F)C=C1	REAL300004431326	0	43	0.0	-81.55	355.11	9.21	-72.34
C[NH+](C)C(CNC(=O)C1=CN=C(C(=O)[O-])C=N1)C1=CC=C(F)C=C1	REAL300004431327	0	41	0.0	-75.11	343.58	5.55	-69.56
C[NH+](C)C(CNC(=O)[C@H]1CC[C@H](C(=O)[O-])CC1)C1=CC=C(F)C=C1	REAL300004431328	0	49	0.0	-81.38	377.16	9.41	-71.97
C[NH+](C)C(CNC(=O)C1CCC(C(=O)[O-])CC1)C1=CC=C(F)C=C1	REAL300004431329	0	49	0.0	-85.91	365.74	10.09	-75.82
C[NH+](C)C(CNC(=O)CC1=CC=C(C(=O)[O-])C=C1)C1=CC=C(F)C=C1	REAL300004431330	0	46	0.0	-90.20	375.37	9.82	-80.38
C[NH+](C)C(CNC(=O)CN1C=C(C(=O)[O-])N=N1)C1=CC=C(F)C=C1	REAL300004431331	0	42	0.0	-91.11	352.52	5.79	-85.32
CC1=NC(C(=O)NCC(C2=CC=C(F)C=C2)[NH+](C)C)=CC=C1C(=O)[O-]	REAL300004431332	0	45	0.0	-72.66	364.97	7.95	-64.71
C[NH+](C)C(CNC(=O)C1=CC=C(C(=O)[O-])C=C1)C1=CC=C(F)C=C1	REAL300004431333	0	43	0.0	-81.75	350.70	9.14	-72.61
C[NH+](C)C(CNC(=O)[C@H]1CC[C@@H](C(=O)[O-])C1)C1=CC=C(F)C=C1	REAL300004431334	0	46	0.0	-83.73	358.49	8.74	-74.99
C[NH+](C)C(CNC(=O)C1=CC=CC(CC(=O)[O-])=C1)C1=CC=C(F)C=C1	REAL300004431335	0	46	0.0	-85.08	369.66	10.79	-74.29
C[NH+](C)C(CNC(=O)C1=C(CC(=O)[O-])OC=C1)C1=CC=C(F)C=C1	REAL300004431336	0	43	0.0	-78.62	353.48	8.07	-70.55
CC1=COC(CC(=O)[O-])=C1C(=O)NCC(C1=CC=C(F)C=C1)[NH+](C)C	REAL300004431337	0	46	0.0	-80.15	380.33	8.69	-71.46
C[NH+](C)C(CNC(=O)C1=CC(C(=O)[O-])=CC=N1)C1=CC=C(F)C=C1	REAL300004431338	0	42	0.0	-78.15	348.63	7.44	-70.71
C[NH+](C)C(CNC(=O)C12CC(C(=O)[O-])(C1)C2)C1=CC=C(F)C=C1	REAL300004431339	0	44	0.0	-79.86	354.27	8.73	-71.13
C[NH+](C)C(CNC(=O)C1(C(=O)[O-])CCC1)C1=CC=C(F)C=C1	REAL300004431340	0	43	0.0	-58.19	337.83	8.14	-50.05
C[NH+](C)C(CNC(=O)CC1CCC(C(=O)[O-])CC1)C1=CC=C(F)C=C1	REAL300004431341	0	52	0.0	-88.08	392.20	10.95	-77.13
C[NH+](C)C(CNC(=O)C12CCC(C(=O)[O-])(CC1)C2)C1=CC=C(F)C=C1	REAL300004431342	0	50	0.0	-91.17	381.26	10.40	-80.77
C[NH+](C)C(CNC(=O)C12CCC(C(=O)[O-])(CC1)CC2)C1=CC=C(F)C=C1	REAL300004431343	0	53	0.0	-83.72	394.27	10.04	-73.68
C[NH+](C)C(CNC(=O)CC(C)(C)CC(=O)[O-])C1=CC=C(F)C=C1	REAL300004431344	0	48	0.0	-79.20	356.54	9.45	-69.75
CC(CC(=O)[O-])CC(=O)NCC(C1=CC=C(F)C=C1)[NH+](C)C	REAL300004431345	0	45	0.0	-81.35	346.79	9.07	-72.28
C[NH+](C)C(CNC(=O)C1=CC=NC2=C(C(=O)[O-])C=NN21)C1=CC=C(F)C=C1	REAL300004431346	0	45	0.0	-84.37	372.47	8.45	-75.92
C[NH+](C)C(CNC(=O)C1=C(CC(=O)[O-])C2=CC=CC=C2N1)C1=CC=C(F)C=C1	REAL300004431347	0	50	0.0	-86.83	403.18	9.86	-76.97
C[NH+](C)C(CNC(=O)C1=NOC(C(=O)[O-])=C1)C1=CC=C(F)C=C1	REAL300004431348	0	39	0.0	-65.62	328.90	7.68	-57.94
C[NH+](C)C(CNC(=O)C1(C(=O)[O-])CCCC1)C1=CC=C(F)C=C1	REAL300004431349	0	46	0.0	-59.34	352.83	8.77	-50.57
C[NH+](C)C(CNC(=O)CC1CCCC2=CC=C(C(=O)[O-])C=C21)C1=CC=C(F)C=C1	REAL300004431350	0	56	0.0	-78.10	429.75	12.09	-66.01
CC1=C(C(=O)NCC(C2=CC=C(F)C=C2)[NH+](C)C)C=C(C(=O)[O-])O1	REAL300004431351	0	43	0.0	-75.28	353.73	8.29	-66.99
CC1=C(C(=O)[O-])OC(C(=O)NCC(C2=CC=C(F)C=C2)[NH+](C)C)=C1	REAL300004431352	0	43	0.0	-71.30	354.95	8.12	-63.18
C[NH+](C)C(CNC(=O)CN1C=C(C(=O)[O-])C=N1)C1=CC=C(F)C=C1	REAL300004431353	0	43	0.0	-87.35	357.45	7.28	-80.07
C[NH+](C)C(CNC(=O)C1=CC=C(C=CC(=O)[O-])O1)C1=CC=C(F)C=C1	REAL300004431354	0	44	0.0	-67.86	367.59	9.71	-58.15
C[NH+](C)C(CNC(=O)C1(C(=O)[O-])CC2(CCC2)C1)C1=CC=C(F)C=C1	REAL300004431355	0	50	0.0	-60.55	381.13	9.93	-50.62
C[NH+](C)C(CNC(=O)C1=CC=C(OCC(=O)[O-])C=C1)C1=CC=C(F)C=C1	REAL300004431356	0	47	0.0	-81.40	381.71	9.41	-71.99
C[NH+](C)C(CNC(=O)C1CC(C(=O)[O-])=NN1C1=CC=CC=C1)C1=CC=C(F)C=C1	REAL300004431357	0	52	0.0	-84.67	416.17	10.68	-73.99
C[NH+](C)C(CNC(=O)CCSCC(=O)[O-])C1=CC=C(F)C=C1	REAL300004431358	0	43	0.0	-77.50	357.22	9.21	-68.29
C[NH+](C)C(CNC(=O)C1=CC=C(C(=O)[O-])C=N1)C1=CC=C(F)C=C1	REAL300004431359	0	42	0.0	-72.27	348.00	7.41	-64.86
CN1N=C(C(=O)[O-])C=C1C(=O)NCC(C1=CC=C(F)C=C1)[NH+](C)C	REAL300004431360	0	43	0.0	-80.85	352.67	6.83	-74.02
C[C@@H]1C[C@H](C(=O)NCC(C2=CC=C(F)C=C2)[NH+](C)C)O[C@H]1C(=O)[O-]	REAL300004431361	0	47	0.0	-84.57	373.29	8.68	-75.89
C[NH+](C)C(CNC(=O)C(C)(C)CCC(=O)[O-])C1=CC=C(F)C=C1	REAL300004431362	0	48	0.0	-85.02	363.66	9.52	-75.50
C[NH+](C)C(CNC(=O)C1=CC=C(CC(=O)[O-])C=C1)C1=CC=C(F)C=C1	REAL300004431363	0	46	0.0	-75.93	369.57	10.79	-65.14
C[NH+](C)C(CNC(=O)C1=CC=C(C=CC(=O)[O-])C=C1)C1=CC=C(F)C=C1	REAL300004431364	0	47	0.0	-85.72	382.79	10.42	-75.30
C[NH+](C)C(CNC(=O)C=CC1=CC(C(=O)[O-])=CO1)C1=CC=C(F)C=C1	REAL300004431365	0	44	0.0	-81.25	369.78	8.58	-72.67
C[NH+](C)C(CNC(=O)C1=CC=CC=C1CCC(=O)[O-])C1=CC=C(F)C=C1	REAL300004431366	0	49	0.0	-81.02	386.05	10.70	-70.32
C[NH+](C)C(CNC(=O)COCC1=C(C(=O)[O-])N=CO1)C1=CC=C(F)C=C1	REAL300004431367	0	46	0.0	-89.10	383.48	4.88	-84.22
C[NH+](C)C(CNC(=O)C=CC1=CC=C(C(=O)[O-])O1)C1=CC=C(F)C=C1	REAL300004431368	0	44	0.0	-78.26	371.32	8.93	-69.33
C[NH+](C)C(CNC(=O)[C@H]1CC[C@@H](C(=O)[O-])C1)C1=CC=C(F)C=C1	REAL300004431369	0	46	0.0	-83.73	358.49	8.74	-74.99
CC1=CC=C(C(=O)NCC(C2=CC=C(F)C=C2)[NH+](C)C)C=C1C(=O)[O-]	REAL300004431370	0	46	0.0	-92.94	366.71	10.67	-82.27
C[NH+](C)C(CNC(=O)C1=CN=CC(C(=O)[O-])=C1)C1=CC=C(F)C=C1	REAL300004431371	0	42	0.0	-83.30	342.64	8.24	-75.06
CC1=NC=C(C(=O)[O-])C=C1C(=O)NCC(C1=CC=C(F)C=C1)[NH+](C)C	REAL300004431372	0	45	0.0	-71.05	361.78	8.00	-63.05
C[NH+](C)C(CNC(=O)CN1C=CC(C(=O)[O-])=N1)C1=CC=C(F)C=C1	REAL300004431373	0	43	0.0	-94.59	356.77	7.30	-87.29
C[NH+](C)C(CNC(=O)CCCN1C=CC(C(=O)[O-])=N1)C1=CC=C(F)C=C1	REAL300004431374	0	49	0.0	-96.17	400.39	8.68	-87.49
C[NH+](C)C(CNC(=O)[C@H]1CC[C@H]1C(=O)[O-])C1=CC=C(F)C=C1	REAL300004431375	0	43	0.0	-58.15	338.08	7.96	-50.19
C[NH+](C)C(CNC(=O)[C@H]1CC[C@@H](CCC(=O)[O-])O1)C1=CC=C(F)C=C1	REAL300004431376	0	50	0.0	-87.35	394.66	9.08	-78.27
C[NH+](C)C(CNC(=O)CC[C@@H]1C[C@H](C(=O)[O-])CO1)C1=CC=C(F)C=C1	REAL300004431377	0	50	0.0	-79.97	390.19	8.82	-71.15
C[NH+](C)C(CNC(=O)[C@H]1CC[C@H]1C(=O)[O-])C1=CC=C(F)C=C1	REAL300004431378	0	43	0.0	-58.15	338.08	7.96	-50.19
CC1=C(C(=O)NCC(C2=CC=C(F)C=C2)[NH+](C)C)OC(C(=O)[O-])=C1	REAL300004431379	0	43	0.0	-71.57	355.27	8.24	-63.33
C[NH+](C)C(CNC(=O)[C@@H]1C2C=CC(CC2)[C@@H]1C(=O)[O-])C1=CC=C(F)C=C1	REAL300004431380	0	51	0.0	-33.32	363.32	10.91	-22.41
CC(C)C(C(=O)[O-])C(=O)NCC(C1=CC=C(F)C=C1)[NH+](C)C	REAL300004431381	0	45	0.0	-61.07	353.21	8.10	-52.97
C[NH+](C)C(CNC(=O)[C@H]1CCCC[C@H]1C(=O)[O-])C1=CC=C(F)C=C1	REAL300004431382	0	49	0.0	-74.20	364.40	9.93	-64.27
C[NH+](C)C(CNC(=O)C1(C(=O)[O-])CC1C1=CC=CC=C1)C1=CC=C(F)C=C1	REAL300004431384	0	50	0.0	-47.76	387.31	11.85	-35.91
C[NH+](C)C(CNC(=O)C1=C(CC(=O)[O-])C2=CC=CC=C2N1)C1=CC=C(F)C=C1	REAL300004431385	0	50	0.0	-86.83	403.18	9.86	-76.97
C[NH+](C)C(CNC(=O)CN1C=C(C(=O)[O-])C2=CC=CC=C21)C1=CC=C(F)C=C1	REAL300004431386	0	50	0.0	-96.68	408.71	11.26	-85.42
C[NH+](C)C(CNC(=O)C1CC2(CC2C(=O)[O-])C1)C1=CC=C(F)C=C1	REAL300004431387	0	47	0.0	-84.17	373.06	9.48	-74.69
C[NH+](C)C(CNC(=O)[C@H]1C[C@@H](C(=O)[O-])C1)C1=CC=C(F)C=C1	REAL300004431388	0	43	0.0	-79.66	342.98	8.13	-71.53
CC(C)[C@@]1(C(=O)[O-])C[C@@H]1C(=O)NCC(C1=CC=C(F)C=C1)[NH+](C)C	REAL300004431389	0	49	0.0	-81.25	380.63	10.15	-71.10
CC1=CC=C(C(=O)[O-])C=C1C(=O)NCC(C1=CC=C(F)C=C1)[NH+](C)C	REAL300004431390	0	46	0.0	-72.41	366.36	9.82	-62.59
C[NH+](C)C(CNC(=O)C1CC(C)(C(=O)[O-])C1)C1=CC=C(F)C=C1	REAL300004431391	0	46	0.0	-74.07	360.29	8.55	-65.52
C[NH+](C)C(CNC(=O)C1=C(C(=O)[O-])SC=C1)C1=CC=C(F)C=C1	REAL300004431392	0	40	0.0	-81.13	337.82	9.13	-72.00
C[NH+](C)C(CNC(=O)C1=CC(C(=O)[O-])=NN1)C1=CC=C(F)C=C1	REAL300004431393	0	40	0.0	-85.87	334.46	5.57	-80.30
CC1=C(C(=O)[O-])C=NC=C1C(=O)NCC(C1=CC=C(F)C=C1)[NH+](C)C	REAL300004431394	0	45	0.0	-80.99	353.42	8.82	-72.17
CCCC(C(=O)[O-])C(=O)NCC(C1=CC=C(F)C=C1)[NH+](C)C	REAL300004431395	0	45	0.0	-61.06	357.96	8.31	-52.75
CC1=CC(C(=O)[O-])=CC=C1C(=O)NCC(C1=CC=C(F)C=C1)[NH+](C)C	REAL300004431396	0	46	0.0	-82.30	366.65	9.85	-72.45
C[NH+](C)C(CNC(=O)C1=CC=C(C(=O)[O-])C=C1Cl)C1=CC=C(F)C=C1	REAL300004431397	0	43	0.0	-80.44	363.07	9.64	-70.80
C[NH+](C)C(CNC(=O)C1CC2(CC(C(=O)[O-])C2)C1)C1=CC=C(F)C=C1	REAL300004431398	0	50	0.0	-83.28	391.96	10.01	-73.27
COC1=CC(C(=O)[O-])=NC(C(=O)NCC(C2=CC=C(F)C=C2)[NH+](C)C)=C1	REAL300004431399	0	46	0.0	-68.28	378.45	6.74	-61.54
CN1C(C(=O)[O-])=CC=C1C(=O)NCC(C1=CC=C(F)C=C1)[NH+](C)C	REAL300004431400	0	44	0.0	-81.62	353.14	8.36	-73.26
C[NH+](C)C(CNC(=O)C1(C(=O)[O-])CC=CC1)C1=CC=C(F)C=C1	REAL300004431401	0	44	0.0	-46.54	339.22	9.30	-37.24
C[NH+](C)C(CNC(=O)C1=CC=C(CCC(=O)[O-])C=C1)C1=CC=C(F)C=C1	REAL300004431402	0	49	0.0	-80.64	390.97	11.60	-69.04
CC1=NNC(C(=O)NCC(C2=CC=C(F)C=C2)[NH+](C)C)=C1C(=O)[O-]	REAL300004431403	0	43	0.0	-80.74	346.57	6.98	-73.76
C[NH+](C)C(CNC(=O)CC1(CC(=O)[O-])CC1)C1=CC=C(F)C=C1	REAL300004431404	0	46	0.0	-67.26	361.59	8.86	-58.40
C[NH+](C)C(CNC(=O)C1CC2(C1)C(C(=O)[O-])C2(F)F)C1=CC=C(F)C=C1	REAL300004431405	0	47	0.0	-78.14	384.77	9.63	-68.51
C[NH+](C)C(CNC(=O)C1=CSC(C(=O)[O-])=N1)C1=CC=C(F)C=C1	REAL300004431406	0	39	0.0	-67.32	340.70	6.31	-61.01
C[NH+](C)C(CNC(=O)[C@@]1(C)C[C@H]1C(=O)[O-])C1=CC=C(F)C=C1	REAL300004431407	0	43	0.0	-80.11	339.26	9.18	-70.93
CC1=C(C(=O)NCC(C2=CC=C(F)C=C2)[NH+](C)C)C=C(C(=O)[O-])S1	REAL300004431408	0	43	0.0	-72.27	359.85	8.97	-63.30
C[NH+](C)C(CNC(=O)C1=CC2=C(SC(C(=O)[O-])=C2)S1)C1=CC=C(F)C=C1	REAL300004431409	0	43	0.0	-82.42	380.40	9.72	-72.70
COC1=CC(C(=O)[O-])=C(Cl)C(C(=O)NCC(C2=CC=C(F)C=C2)[NH+](C)C)=C1	REAL300004431410	0	47	0.0	-82.56	388.30	8.82	-73.74
CC1=C(C(=O)[O-])C=CC(F)=C1C(=O)NCC(C1=CC=C(F)C=C1)[NH+](C)C	REAL300004431411	0	46	0.0	-71.04	375.57	10.44	-60.60
C[NH+](C)C(CNC(=O)C1=CC2=C(C(=O)[O-])C=CC=C2S1)C1=CC=C(F)C=C1	REAL300004431412	0	46	0.0	-87.62	386.19	10.43	-77.19
C[NH+](C)C(CNC(=O)CCC1=CC=CN=C1C(=O)[O-])C1=CC=C(F)C=C1	REAL300004431413	0	48	0.0	-81.12	383.72	8.64	-72.48
C[NH+](C)C(CNC(=O)C12CC(C(=O)[O-])(C1)CO2)C1=CC=C(F)C=C1	REAL300004431414	0	45	0.0	-75.19	361.15	6.63	-68.56
C[NH+](C)C(CNC(=O)/C=C/C1=CC=C(C(=O)[O-])C=C1)C1=CC=C(F)C=C1	REAL300004431415	0	47	0.0	-85.65	385.11	10.33	-75.32
CC1CC1(C(=O)[O-])C(=O)NCC(C1=CC=C(F)C=C1)[NH+](C)C	REAL300004431416	0	43	0.0	-56.90	339.84	8.23	-48.67
C[NH+](C)C(CNC(=O)C1(C(=O)[O-])CC2(CCC2)C1)C1=CC=C(F)C=C1	REAL300004431417	0	50	0.0	-60.55	381.13	9.93	-50.62
CN1N=CC(C(=O)[O-])=C1C(=O)NCC(C1=CC=C(F)C=C1)[NH+](C)C	REAL300004431418	0	43	0.0	-69.65	356.45	6.56	-63.09
C[NH+](C)C(CNC(=O)C1=CC2=C(N1)C(C(=O)[O-])=CS2)C1=CC=C(F)C=C1	REAL300004431419	0	44	0.0	-74.10	375.76	8.15	-65.95
C[NH+](C)C(CNC(=O)C1=CC2=C(C=C(C(=O)[O-])S2)N1)C1=CC=C(F)C=C1	REAL300004431420	0	44	0.0	-85.05	376.38	8.31	-76.74
C[NH+](C)C(CNC(=O)C1=CC2=C(N1)C(C(=O)[O-])=CO2)C1=CC=C(F)C=C1	REAL300004431421	0	44	0.0	-75.93	367.54	7.31	-68.62
CC1=C(C(=O)[O-])C=CC=C1C(=O)NCC(C1=CC=C(F)C=C1)[NH+](C)C	REAL300004431422	0	46	0.0	-86.97	360.56	9.70	-77.27
C[NH+](C)C(CNC(=O)C=CC1=CC=C(C(=O)[O-])N=C1)C1=CC=C(F)C=C1	REAL300004431423	0	46	0.0	-87.22	381.00	8.54	-78.68
C=C1CCC1(C(=O)[O-])C(=O)NCC(C1=CC=C(F)C=C1)[NH+](C)C	REAL300004431424	0	44	0.0	-59.22	352.09	8.51	-50.71
C[NH+](C)C(CNC(=O)C1=CC(C(=O)[O-])=CS1)C1=CC=C(F)C=C1	REAL300004431425	0	40	0.0	-85.11	344.25	8.17	-76.94
C[NH+](C)C(CNC(=O)[C@@H]1[C@H]2CC[C@H](O2)[C@@H]1C(=O)[O-])C1=CC=C(F)C=C1	REAL300004431426	0	48	0.0	-62.37	370.69	7.44	-54.93
C[NH+](C)C(CNC(=O)C1=CC=CC2=C(C(=O)[O-])C=CC=C12)C1=CC=C(F)C=C1	REAL300004431427	0	49	0.0	-88.85	386.81	11.23	-77.62
CC(C)[C@]1(C(=O)NCC(C2=CC=C(F)C=C2)[NH+](C)C)C[C@H]1C(=O)[O-]	REAL300004431428	0	49	0.0	-61.09	380.66	9.11	-51.98
CC1=CC(C(=O)[O-])=CC=C1CC(=O)NCC(C1=CC=C(F)C=C1)[NH+](C)C	REAL300004431429	0	49	0.0	-91.41	392.09	10.28	-81.13
C[NH+](C)C(CNC(=O)CC1=CC(C(=O)[O-])=CS1)C1=CC=C(F)C=C1	REAL300004431430	0	43	0.0	-87.95	366.92	8.95	-79.00
C[NH+](C)C(CNC(=O)CC1=CC=C(C(=O)[O-])C(F)=C1)C1=CC=C(F)C=C1	REAL300004431431	0	46	0.0	-93.59	379.92	9.84	-83.75
C[NH+](C)C(CNC(=O)[C@H]1[C@@H](C(=O)[O-])C1(C)C)C1=CC=C(F)C=C1	REAL300004431432	0	46	0.0	-72.72	357.71	8.70	-64.02
C[NH+](C)C(CNC(=O)C1=C2CCCCC2=C(C(=O)[O-])S1)C1=CC=C(F)C=C1	REAL300004431433	0	50	0.0	-76.42	400.02	10.68	-65.74
C[NH+](C)C(CNC(=O)C12CCC(C(=O)[O-])(CC1)CC2)C1=CC=C(F)C=C1	REAL300004431434	0	53	0.0	-83.72	394.27	10.04	-73.68
C[NH+](C)C(CNC(=O)C1=CC=C(C(=O)[O-])C=C1)C1=CSC=C1	REAL300004431435	0	40	0.0	-76.17	335.41	8.03	-68.14
C[NH+](C)C(CNC(=O)C1=CC=CC(OCC(=O)[O-])=C1)C1=CSC=C1	REAL300004431436	0	44	0.0	-82.39	366.87	8.34	-74.05
C[NH+](C)C(CNC(=O)C1=CC=CC(C(=O)[O-])=C1)C1=CSC=C1	REAL300004431437	0	40	0.0	-87.36	331.81	8.95	-78.41
C[NH+](C)C(CNC(=O)C1=CC=C(C(=O)[O-])S1)C1=CSC=C1	REAL300004431438	0	37	0.0	-65.54	326.06	8.11	-57.43
C[NH+](C)C(CNC(=O)C1=CC=CC(C(=O)[O-])=N1)C1=CSC=C1	REAL300004431439	0	39	0.0	-65.15	333.88	6.34	-58.81
CC(SC1=CC=CC=C1C(=O)NCC(C1=CSC=C1)[NH+](C)C)C(=O)[O-]	REAL300004431440	0	47	0.0	-85.05	384.41	10.69	-74.36
CCOC1=CC(C(=O)NCC(C2=CSC=C2)[NH+](C)C)=CC=C1OCC(=O)[O-]	REAL300004431441	0	51	0.0	-82.43	417.85	9.01	-73.42
C[NH+](C)C(CNC(=O)CCC1=CC=C(C(=O)[O-])C=C1)C1=CSC=C1	REAL300004431442	0	46	0.0	-80.42	381.48	9.52	-70.90
C[NH+](C)C(CNC(=O)C1=CC=NC(C(=O)[O-])=C1)C1=CSC=C1	REAL300004431443	0	39	0.0	-87.77	331.87	6.29	-81.48
C[NH+](C)C(CNC(=O)C=CC1=CC=C(C(=O)[O-])C=C1)C1=CSC=C1	REAL300004431444	0	44	0.0	-80.14	369.93	9.22	-70.92
C[NH+](C)C(CNC(=O)C1=CC(C(=O)[O-])=CC([N+](=O)[O-])=C1)C1=CSC=C1	REAL300004431445	0	42	0.0	-64.88	364.08	8.73	-56.15
C[NH+](C)C(CNC(=O)C1=CC(C(=O)[O-])=CC([N+](=O)[O-])=C1)C1=CSC=C1	REAL300004431446	0	42	0.0	-64.88	364.08	8.73	-56.15
CC1=C(C(=O)[O-])C=NN1C1=CC=C(C(=O)NCC(C2=CSC=C2)[NH+](C)C)C=C1	REAL300004431447	0	50	0.0	-82.17	410.40	9.60	-72.57
C[NH+](C)C(CNC(=O)C1=CC(C(=O)[O-])=NN1C1=CC=CC=C1)C1=CSC=C1	REAL300004431448	0	47	0.0	-79.18	393.23	9.06	-70.12
C[NH+](C)C(CNC(=O)C1=CC=C(C(=O)[O-])O1)C1=CSC=C1	REAL300004431449	0	37	0.0	-66.07	322.20	6.46	-59.61
C[NH+](C)C(CNC(=O)CCC1=CC=CC=C1C(=O)[O-])C1=CSC=C1	REAL300004431450	0	46	0.0	-71.92	372.59	9.29	-62.63
CC1=CC(C(=O)NCC(C2=CSC=C2)[NH+](C)C)=CC(C)=C1OCC(=O)[O-]	REAL300004431451	0	50	0.0	-79.27	410.88	9.88	-69.39
C[NH+](C)C(CNC(=O)CC1=CC=CC(C(=O)[O-])=C1)C1=CSC=C1	REAL300004431452	0	43	0.0	-83.86	360.09	8.70	-75.16
C[NH+](C)C(CNC(=O)C1CCCC(C(=O)[O-])C1)C1=CSC=C1	REAL300004431453	0	46	0.0	-81.21	361.53	8.28	-72.93
C[NH+](C)C(CNC(=O)C1=CC=C(C(=O)[O-])N=C1)C1=CSC=C1	REAL300004431454	0	39	0.0	-77.33	331.67	6.29	-71.04
C[NH+](C)C(CNC(=O)C1=CC=C(C(=O)[O-])C=N1)C1=CSC=C1	REAL300004431455	0	39	0.0	-67.61	333.17	6.33	-61.28
C[NH+](C)C(CNC(=O)CC(C)(C)CC(=O)[O-])C1=CSC=C1	REAL300004431456	0	45	0.0	-73.77	344.94	7.49	-66.28
C[NH+](C)C(CNC(=O)C1=CC=C(C(=O)[O-])C=C1F)C1=CSC=C1	REAL300004431457	0	40	0.0	-77.12	336.29	9.03	-68.09
C[NH+](C)C(CNC(=O)C1=CN=C(C(=O)[O-])C=N1)C1=CSC=C1	REAL300004431458	0	38	0.0	-66.09	324.75	5.36	-60.73
C[NH+](C)C(CNC(=O)[C@H]1CC[C@H](C(=O)[O-])CC1)C1=CSC=C1	REAL300004431459	0	46	0.0	-76.01	361.87	8.30	-67.71
C[NH+](C)C(CNC(=O)C1CCC(C(=O)[O-])CC1)C1=CSC=C1	REAL300004431460	0	46	0.0	-73.72	354.03	8.12	-65.60
C[NH+](C)C(CNC(=O)CC1=CC=C(C(=O)[O-])C=C1)C1=CSC=C1	REAL300004431461	0	43	0.0	-85.02	360.09	8.71	-76.31
C[NH+](C)C(CNC(=O)CN1C=C(C(=O)[O-])N=N1)C1=CSC=C1	REAL300004431462	0	39	0.0	-85.93	337.24	4.69	-81.24
CC1=NC(C(=O)NCC(C2=CSC=C2)[NH+](C)C)=CC=C1C(=O)[O-]	REAL300004431463	0	42	0.0	-67.58	349.54	6.84	-60.74
C[NH+](C)C(CNC(=O)C1=CC(Br)=CC(C(=O)[O-])=C1)C1=CSC=C1	REAL300004431464	0	40	0.0	-78.08	357.21	8.67	-69.41
C[NH+](C)C(CNC(=O)C1=CC=C(C(=O)[O-])C=C1)C1=CSC=C1	REAL300004431465	0	40	0.0	-76.17	335.41	8.03	-68.14
C[NH+](C)C(CNC(=O)[C@H]1CC[C@@H](C(=O)[O-])C1)C1=CSC=C1	REAL300004431466	0	43	0.0	-81.65	339.99	8.48	-73.17
C[NH+](C)C(CNC(=O)C1=CC=CC(CC(=O)[O-])=C1)C1=CSC=C1	REAL300004431467	0	43	0.0	-77.74	357.95	8.82	-68.92
C[NH+](C)C(CNC(=O)C1=CC=CC=C1C1=CC=CC=C1C(=O)[O-])C1=CSC=C1	REAL300004431468	0	50	0.0	-72.49	397.94	12.31	-60.18
C[NH+](C)C(CNC(=O)C1=C(CC(=O)[O-])OC=C1)C1=CSC=C1	REAL300004431469	0	40	0.0	-74.56	334.22	7.86	-66.70
CC1=COC(CC(=O)[O-])=C1C(=O)NCC(C1=CSC=C1)[NH+](C)C	REAL300004431470	0	43	0.0	-75.24	365.06	7.60	-67.64
C[NH+](C)C(CNC(=O)C1=CC(C(=O)[O-])=CC=N1)C1=CSC=C1	REAL300004431471	0	39	0.0	-73.29	333.36	6.35	-66.94
C[NH+](C)C(CNC(=O)C12CC(C(=O)[O-])(C1)C2)C1=CSC=C1	REAL300004431472	0	41	0.0	-72.99	335.79	8.59	-64.40
C[NH+](C)C(CNC(=O)CC1CCC(C(=O)[O-])CC1)C1=CSC=C1	REAL300004431473	0	49	0.0	-79.67	380.22	8.96	-70.71
C[NH+](C)C(CNC(=O)C12CCC(C(=O)[O-])(CC1)C2)C1=CSC=C1	REAL300004431474	0	47	0.0	-86.30	366.35	9.39	-76.91
C[NH+](C)C(CNC(=O)C12CCC(C(=O)[O-])(CC1)CC2)C1=CSC=C1	REAL300004431475	0	50	0.0	-78.95	373.61	9.74	-69.21
C[NH+](C)C(CNC(=O)CC(C)(C)CC(=O)[O-])C1=CSC=C1	REAL300004431476	0	45	0.0	-73.77	344.94	7.49	-66.28
C[NH+](C)C(CNC(=O)C1=CC=NC2=C(C(=O)[O-])C=NN21)C1=CSC=C1	REAL300004431477	0	42	0.0	-71.10	352.40	8.29	-62.81
C[NH+](C)C(CNC(=O)C1=C(CC(=O)[O-])C2=CC=CC=C2N1)C1=CSC=C1	REAL300004431478	0	47	0.0	-80.14	383.92	9.66	-70.48
C[NH+](C)C(CNC(=O)C1=NOC(C(=O)[O-])=C1)C1=CSC=C1	REAL300004431479	0	36	0.0	-65.55	316.80	5.63	-59.92
C[NH+](C)C(CNC(=O)C1(C(=O)[O-])CCCC1)C1=CSC=C1	REAL300004431480	0	43	0.0	-56.75	334.20	8.58	-48.17
C[NH+](C)C(CNC(=O)CC1CCCC2=CC=C(C(=O)[O-])C=C21)C1=CSC=C1	REAL300004431481	0	53	0.0	-68.69	410.37	11.88	-56.81
CC1=C(C(=O)NCC(C2=CSC=C2)[NH+](C)C)C=C(C(=O)[O-])O1	REAL300004431482	0	40	0.0	-70.18	338.90	7.21	-62.97
CC1=C(C(=O)[O-])OC(C(=O)NCC(C2=CSC=C2)[NH+](C)C)=C1	REAL300004431483	0	40	0.0	-57.94	336.12	7.93	-50.01
C[NH+](C)C(CNC(=O)CN1C=C(C(=O)[O-])C=N1)C1=CSC=C1	REAL300004431484	0	40	0.0	-82.26	342.15	6.18	-76.08
C[NH+](C)C(CNC(=O)C1=CC=C(C=CC(=O)[O-])O1)C1=CSC=C1	REAL300004431485	0	41	0.0	-70.09	355.48	7.63	-62.46
C[NH+](C)C(CNC(=O)C1(C(=O)[O-])CC2(CCC2)C1)C1=CSC=C1	REAL300004431486	0	47	0.0	-53.46	366.72	8.78	-44.68
C[NH+](C)C(CNC(=O)C1=CC=C(OCC(=O)[O-])C=C1)C1=CSC=C1	REAL300004431487	0	44	0.0	-76.67	362.85	9.20	-67.47
C[NH+](C)C(CNC(=O)C1CC(C(=O)[O-])=NN1C1=CC=CC=C1)C1=CSC=C1	REAL300004431488	0	49	0.0	-87.18	399.89	9.46	-77.72
C[NH+](C)C(CNC(=O)CCSCC(=O)[O-])C1=CSC=C1	REAL300004431489	0	40	0.0	-73.31	345.62	7.26	-66.05
C[NH+](C)C(CNC(=O)C1=CC=C(C(=O)[O-])C=N1)C1=CSC=C1	REAL300004431490	0	39	0.0	-67.61	333.17	6.33	-61.28
CN1N=C(C(=O)[O-])C=C1C(=O)NCC(C1=CSC=C1)[NH+](C)C	REAL300004431491	0	40	0.0	-86.62	336.41	5.92	-80.70
C[C@@H]1C[C@H](C(=O)NCC(C2=CSC=C2)[NH+](C)C)O[C@H]1C(=O)[O-]	REAL300004431492	0	44	0.0	-81.46	357.54	7.55	-73.91
C[NH+](C)C(CNC(=O)C(C)(C)CCC(=O)[O-])C1=CSC=C1	REAL300004431493	0	45	0.0	-78.36	353.74	7.62	-70.74
C[NH+](C)C(CNC(=O)C1=CC=C(CC(=O)[O-])C=C1)C1=CSC=C1	REAL300004431494	0	43	0.0	-73.39	354.02	9.70	-63.69
C[NH+](C)C(CNC(=O)C1=CC=C(C=CC(=O)[O-])C=C1)C1=CSC=C1	REAL300004431495	0	44	0.0	-78.49	363.92	10.22	-68.27
C[NH+](C)C(CNC(=O)C=CC1=CC(C(=O)[O-])=CO1)C1=CSC=C1	REAL300004431496	0	41	0.0	-76.13	354.48	7.48	-68.65
C[NH+](C)C(CNC(=O)C1=CC=CC=C1CCC(=O)[O-])C1=CSC=C1	REAL300004431497	0	46	0.0	-76.54	370.48	9.56	-66.98
C[NH+](C)C(CNC(=O)COCC1=C(C(=O)[O-])N=CO1)C1=CSC=C1	REAL300004431498	0	43	0.0	-84.00	368.17	3.77	-80.23
C[NH+](C)C(CNC(=O)C=CC1=CC=C(C(=O)[O-])O1)C1=CSC=C1	REAL300004431499	0	41	0.0	-72.99	356.01	7.83	-65.16
C[NH+](C)C(CNC(=O)[C@H]1CC[C@@H](C(=O)[O-])C1)C1=CSC=C1	REAL300004431500	0	43	0.0	-81.65	339.99	8.48	-73.17
CC1=CC=C(C(=O)NCC(C2=CSC=C2)[NH+](C)C)C=C1C(=O)[O-]	REAL300004431501	0	43	0.0	-85.66	355.69	8.70	-76.96
C[NH+](C)C(CNC(=O)C1=CN=CC(C(=O)[O-])=C1)C1=CSC=C1	REAL300004431502	0	39	0.0	-77.58	330.95	6.27	-71.31
CC1=NC=C(C(=O)[O-])C=C1C(=O)NCC(C1=CSC=C1)[NH+](C)C	REAL300004431503	0	42	0.0	-57.62	343.21	7.74	-49.88
C[NH+](C)C(CNC(=O)CN1C=CC(C(=O)[O-])=N1)C1=CSC=C1	REAL300004431504	0	40	0.0	-90.00	341.48	6.20	-83.80
C[NH+](C)C(CNC(=O)CCCN1C=CC(C(=O)[O-])=N1)C1=CSC=C1	REAL300004431505	0	46	0.0	-93.89	385.47	7.60	-86.29
C[NH+](C)C(CNC(=O)[C@H]1CC[C@@H](CCC(=O)[O-])O1)C1=CSC=C1	REAL300004431506	0	47	0.0	-85.52	374.15	8.88	-76.64
C[NH+](C)C(CNC(=O)CC[C@@H]1C[C@H](C(=O)[O-])CO1)C1=CSC=C1	REAL300004431507	0	47	0.0	-76.07	378.59	6.86	-69.21
CC1=C(C(=O)NCC(C2=CSC=C2)[NH+](C)C)OC(C(=O)[O-])=C1	REAL300004431508	0	40	0.0	-66.48	340.00	7.14	-59.34
C[NH+](C)C(CNC(=O)[C@@H]1C2C=CC(CC2)[C@@H]1C(=O)[O-])C1=CSC=C1	REAL300004431509	0	48	0.0	-33.53	353.39	9.75	-23.78
C[NH+](C)C(CNC(=O)[C@H]1CCCC[C@H]1C(=O)[O-])C1=CSC=C1	REAL300004431510	0	46	0.0	-70.47	349.27	8.82	-61.65
CN(C)C(CNC(=O)C[N@@H+]1CCCC(C(=O)[O-])C1)C1=CSC=C1	REAL300004431511	1	48	0.0	-48.72	360.51	6.32	-42.40
CN(C)C(CNC(=O)C[N@H+]1CCCC(C(=O)[O-])C1)C1=CSC=C1	REAL300004431511	1	48	0.0	-47.71	370.30	5.78	-41.93
C[NH+](C)C(CNC(=O)C1(C(=O)[O-])CC1C1=CC=CC=C1)C1=CSC=C1	REAL300004431512	0	47	0.0	-62.82	385.97	9.87	-52.95
C[NH+](C)C(CNC(=O)C1=C(CC(=O)[O-])C2=CC=CC=C2N1)C1=CSC=C1	REAL300004431513	0	47	0.0	-80.14	383.92	9.66	-70.48
C[NH+](C)C(CNC(=O)CN1C=C(C(=O)[O-])C2=CC=CC=C21)C1=CSC=C1	REAL300004431514	0	47	0.0	-91.82	393.44	10.15	-81.67
C[NH+](C)C(CNC(=O)C1CC2(CC2C(=O)[O-])C1)C1=CSC=C1	REAL300004431515	0	44	0.0	-76.92	353.36	9.19	-67.73
CC(C)[C@@]1(C(=O)[O-])C[C@@H]1C(=O)NCC(C1=CSC=C1)[NH+](C)C	REAL300004431516	0	46	0.0	-77.00	365.32	9.26	-67.74
CC1=CC=C(C(=O)[O-])C=C1C(=O)NCC(C1=CSC=C1)[NH+](C)C	REAL300004431517	0	43	0.0	-57.33	347.71	9.54	-47.79
C[NH+](C)C(CNC(=O)C1CC(C)(C(=O)[O-])C1)C1=CSC=C1	REAL300004431518	0	43	0.0	-62.97	341.00	8.33	-54.64
C[NH+](C)C(CNC(=O)C1=C(C(=O)[O-])SC=C1)C1=CSC=C1	REAL300004431519	0	37	0.0	-72.68	321.14	8.79	-63.89
C[NH+](C)C(CNC(=O)C1=CC(C(=O)[O-])=NN1)C1=CSC=C1	REAL300004431520	0	37	0.0	-80.14	315.63	5.37	-74.77
CC1=C(C(=O)[O-])C=NC=C1C(=O)NCC(C1=CSC=C1)[NH+](C)C	REAL300004431521	0	42	0.0	-76.06	337.25	7.68	-68.38
CC1=CC(C(=O)[O-])=CC=C1C(=O)NCC(C1=CSC=C1)[NH+](C)C	REAL300004431522	0	43	0.0	-76.34	347.70	9.54	-66.80
C[NH+](C)C(CNC(=O)C1=CC=C(C(=O)[O-])C=C1Cl)C1=CSC=C1	REAL300004431523	0	40	0.0	-75.45	344.25	9.46	-65.99
C[NH+](C)C(CNC(=O)C1CC2(CC(C(=O)[O-])C2)C1)C1=CSC=C1	REAL300004431524	0	47	0.0	-77.41	376.20	8.90	-68.51
COC1=CC(C(=O)[O-])=NC(C(=O)NCC(C2=CSC=C2)[NH+](C)C)=C1	REAL300004431525	0	43	0.0	-63.29	363.62	5.65	-57.64
CN1C(C(=O)[O-])=CC=C1C(=O)NCC(C1=CSC=C1)[NH+](C)C	REAL300004431526	0	41	0.0	-70.32	336.60	7.47	-62.85
C[NH+](C)C(CNC(=O)C1(C(=O)[O-])CC=CC1)C1=CSC=C1	REAL300004431527	0	41	0.0	-59.52	332.33	7.60	-51.92
C[NH+](C)C(CNC(=O)C1=CC=C(CCC(=O)[O-])C=C1)C1=CSC=C1	REAL300004431528	0	46	0.0	-76.21	375.42	10.50	-65.71
CC1=NNC(C(=O)NCC(C2=CSC=C2)[NH+](C)C)=C1C(=O)[O-]	REAL300004431529	0	40	0.0	-76.65	327.32	6.77	-69.88
C[NH+](C)C(CNC(=O)CC1(CC(=O)[O-])CC1)C1=CSC=C1	REAL300004431530	0	43	0.0	-68.19	346.29	7.76	-60.43
C[NH+](C)C(CNC(=O)C1CC2(C1)C(C(=O)[O-])C2(F)F)C1=CSC=C1	REAL300004431531	0	44	0.0	-73.57	365.91	9.42	-64.15
C[NH+](C)C(CNC(=O)C1=CSC(C(=O)[O-])=N1)C1=CSC=C1	REAL300004431532	0	36	0.0	-62.53	325.45	5.20	-57.33
CC1=C(C(=O)NCC(C2=CSC=C2)[NH+](C)C)C=C(C(=O)[O-])S1	REAL300004431533	0	40	0.0	-59.87	341.02	8.79	-51.08
C[NH+](C)C(CNC(=O)C1=CC2=C(SC(C(=O)[O-])=C2)S1)C1=CSC=C1	REAL300004431534	0	40	0.0	-77.43	361.58	9.52	-67.91
COC1=CC(C(=O)[O-])=C(Cl)C(C(=O)NCC(C2=CSC=C2)[NH+](C)C)=C1	REAL300004431535	0	44	0.0	-79.39	369.48	8.64	-70.75
CC1=C(C(=O)[O-])C=CC(F)=C1C(=O)NCC(C1=CSC=C1)[NH+](C)C	REAL300004431536	0	43	0.0	-63.33	360.23	9.38	-53.95
C[NH+](C)C(CNC(=O)C1=CC2=C(C(=O)[O-])C=CC=C2S1)C1=CSC=C1	REAL300004431537	0	43	0.0	-82.88	370.93	9.33	-73.55
C[NH+](C)C(CNC(=O)CCC1=CC=CN=C1C(=O)[O-])C1=CSC=C1	REAL300004431538	0	45	0.0	-73.30	369.26	7.53	-65.77
C[NH+](C)C(CNC(=O)C12CC(C(=O)[O-])(C1)CO2)C1=CSC=C1	REAL300004431539	0	42	0.0	-69.30	345.30	5.62	-63.68
C[NH+](C)C(CNC(=O)/C=C/C1=CC=C(C(=O)[O-])C=C1)C1=CSC=C1	REAL300004431540	0	44	0.0	-81.11	366.40	10.13	-70.98
C[NH+](C)C(CNC(=O)C1(C(=O)[O-])CC2(CCC2)C1)C1=CSC=C1	REAL300004431541	0	47	0.0	-53.46	366.72	8.78	-44.68
CN1N=CC(C(=O)[O-])=C1C(=O)NCC(C1=CSC=C1)[NH+](C)C	REAL300004431542	0	40	0.0	-81.18	330.20	6.83	-74.35
C[NH+](C)C(CNC(=O)C1=CC2=C(N1)C(C(=O)[O-])=CS2)C1=CSC=C1	REAL300004431543	0	41	0.0	-68.69	360.94	7.07	-61.62
C[NH+](C)C(CNC(=O)C1=CC2=C(C=C(C(=O)[O-])S2)N1)C1=CSC=C1	REAL300004431544	0	41	0.0	-79.15	361.27	7.19	-71.96
C[NH+](C)C(CNC(=O)C1=CC2=C(N1)C(C(=O)[O-])=CO2)C1=CSC=C1	REAL300004431545	0	41	0.0	-70.37	352.29	6.21	-64.16
CC1=C(C(=O)[O-])C=CC=C1C(=O)NCC(C1=CSC=C1)[NH+](C)C	REAL300004431546	0	43	0.0	-81.51	345.27	8.59	-72.92
C[NH+](C)C(CNC(=O)C=CC1=CC=C(C(=O)[O-])N=C1)C1=CSC=C1	REAL300004431547	0	43	0.0	-81.97	362.13	8.34	-73.63
C=C1CCC1(C(=O)[O-])C(=O)NCC(C1=CSC=C1)[NH+](C)C	REAL300004431548	0	41	0.0	-56.03	336.80	7.41	-48.62
C[NH+](C)C(CNC(=O)C1=CC(C(=O)[O-])=CS1)C1=CSC=C1	REAL300004431549	0	37	0.0	-80.22	324.98	7.96	-72.26
C[NH+](C)C(CNC(=O)[C@@H]1[C@H]2CC[C@H](O2)[C@@H]1C(=O)[O-])C1=CSC=C1	REAL300004431550	0	45	0.0	-42.21	344.43	7.01	-35.20
C[NH+](C)C(CNC(=O)C1=CC=CC2=C(C(=O)[O-])C=CC=C12)C1=CSC=C1	REAL300004431551	0	46	0.0	-84.45	367.75	11.02	-73.43
CC(C)[C@]1(C(=O)NCC(C2=CSC=C2)[NH+](C)C)C[C@H]1C(=O)[O-]	REAL300004431552	0	46	0.0	-52.03	362.09	8.23	-43.80
CC1=CC(C(=O)[O-])=CC=C1CC(=O)NCC(C1=CSC=C1)[NH+](C)C	REAL300004431553	0	46	0.0	-91.42	373.22	10.07	-81.35
C[NH+](C)C(CNC(=O)CC1=CC(C(=O)[O-])=CS1)C1=CSC=C1	REAL300004431554	0	40	0.0	-82.71	351.62	7.85	-74.86
C[NH+](C)C(CNC(=O)CC1=CC=C(C(=O)[O-])C(F)=C1)C1=CSC=C1	REAL300004431555	0	43	0.0	-88.32	364.63	8.73	-79.59
C[NH+](C)C(CNC(=O)[C@H]1[C@@H](C(=O)[O-])C1(C)C)C1=CSC=C1	REAL300004431556	0	43	0.0	-67.81	342.44	7.60	-60.21
C[NH+](C)C(CNC(=O)C1=C2CCCCC2=C(C(=O)[O-])S1)C1=CSC=C1	REAL300004431557	0	47	0.0	-71.13	384.76	9.59	-61.54
C[NH+](C)C(CNC(=O)C12CCC(C(=O)[O-])(CC1)CC2)C1=CSC=C1	REAL300004431558	0	50	0.0	-78.95	373.61	9.74	-69.21
CC(CNC(=O)C1=CC=C(C(=O)[O-])C=C1)[N@@H+]1CCCC(C)C1	REAL300004431559	0	46	0.0	-73.29	347.53	8.87	-64.42
CC(CNC(=O)C1=CC=C(C(=O)[O-])C=C1)[N@H+]1CCCC(C)C1	REAL300004431559	1	46	0.0	-72.74	340.79	8.89	-63.85
CC(CNC(=O)C1=CC=CC(OCC(=O)[O-])=C1)[N@@H+]1CCCC(C)C1	REAL300004431560	0	50	0.0	-80.58	370.54	8.85	-71.73
CC(CNC(=O)C1=CC=CC(OCC(=O)[O-])=C1)[N@H+]1CCCC(C)C1	REAL300004431560	1	50	0.0	-79.95	371.87	9.16	-70.79
CC(CNC(=O)C1=CC=CC(C(=O)[O-])=C1)[N@@H+]1CCCC(C)C1	REAL300004431561	0	46	0.0	-82.15	340.82	8.89	-73.26
CC(CNC(=O)C1=CC=CC(C(=O)[O-])=C1)[N@H+]1CCCC(C)C1	REAL300004431561	1	46	0.0	-83.40	339.17	8.55	-74.85
CC(CNC(=O)C1=CC=C(C(=O)[O-])S1)[N@@H+]1CCCC(C)C1	REAL300004431562	0	43	0.0	-63.80	341.83	8.03	-55.77
CC(CNC(=O)C1=CC=C(C(=O)[O-])S1)[N@H+]1CCCC(C)C1	REAL300004431562	1	43	0.0	-63.20	333.46	7.72	-55.48
CC(CNC(=O)C1=CC=CC(C(=O)[O-])=N1)[N@@H+]1CCCC(C)C1	REAL300004431563	0	45	0.0	-53.39	337.54	6.88	-46.51
CC(CNC(=O)C1=CC=CC(C(=O)[O-])=N1)[N@H+]1CCCC(C)C1	REAL300004431563	1	45	0.0	-54.57	345.60	7.14	-47.43
CC(SC1=CC=CC=C1C(=O)NCC(C)[N@@H+]1CCCC(C)C1)C(=O)[O-]	REAL300004431564	0	53	0.0	-82.15	398.56	10.27	-71.88
CC(SC1=CC=CC=C1C(=O)NCC(C)[N@H+]1CCCC(C)C1)C(=O)[O-]	REAL300004431564	1	53	0.0	-79.44	393.72	10.65	-68.79
CCOC1=CC(C(=O)NCC(C)[N@@H+]2CCCC(C)C2)=CC=C1OCC(=O)[O-]	REAL300004431565	0	57	0.0	-79.17	427.99	9.48	-69.69
CCOC1=CC(C(=O)NCC(C)[N@H+]2CCCC(C)C2)=CC=C1OCC(=O)[O-]	REAL300004431565	1	57	0.0	-78.72	429.56	9.82	-68.90
CC(CNC(=O)CCC1=CC=C(C(=O)[O-])C=C1)[N@@H+]1CCCC(C)C1	REAL300004431566	0	52	0.0	-77.03	393.60	10.35	-66.68
CC(CNC(=O)CCC1=CC=C(C(=O)[O-])C=C1)[N@H+]1CCCC(C)C1	REAL300004431566	1	52	0.0	-77.61	391.96	10.02	-67.59
CC(CNC(=O)C1=CC=NC(C(=O)[O-])=C1)[N@@H+]1CCCC(C)C1	REAL300004431567	0	45	0.0	-84.86	336.89	7.13	-77.73
CC(CNC(=O)C1=CC=NC(C(=O)[O-])=C1)[N@H+]1CCCC(C)C1	REAL300004431567	1	45	0.0	-85.63	343.57	7.10	-78.53
CC(CNC(=O)C=CC1=CC=C(C(=O)[O-])C=C1)[N@@H+]1CCCC(C)C1	REAL300004431568	0	50	0.0	-77.13	373.98	9.77	-67.36
CC(CNC(=O)C=CC1=CC=C(C(=O)[O-])C=C1)[N@H+]1CCCC(C)C1	REAL300004431568	1	50	0.0	-77.24	373.68	9.74	-67.50
CC(CNC(=O)CNS(=O)(=O)C1=CC=C(C(=O)[O-])C=C1)[N@@H+]1CCCC(C)C1	REAL300004431569	0	54	0.0	-75.85	418.18	4.97	-70.88
CC(CNC(=O)CNS(=O)(=O)C1=CC=C(C(=O)[O-])C=C1)[N@H+]1CCCC(C)C1	REAL300004431569	1	54	0.0	-75.80	426.31	5.26	-70.54
CC(CNC(=O)C1=CC(C(=O)[O-])=CC([N+](=O)[O-])=C1)[N@@H+]1CCCC(C)C1	REAL300004431570	0	48	0.0	-57.78	375.69	9.53	-48.25
CC(CNC(=O)C1=CC(C(=O)[O-])=CC([N+](=O)[O-])=C1)[N@H+]1CCCC(C)C1	REAL300004431570	1	48	0.0	-58.08	375.73	9.55	-48.53
CC(CNC(=O)C1=CC(C(=O)[O-])=CC([N+](=O)[O-])=C1)[N@@H+]1CCCC(C)C1	REAL300004431571	0	48	0.0	-57.78	375.69	9.53	-48.25
CC(CNC(=O)C1=CC(C(=O)[O-])=CC([N+](=O)[O-])=C1)[N@H+]1CCCC(C)C1	REAL300004431571	1	48	0.0	-58.08	375.73	9.55	-48.53
CC1=C(C(=O)[O-])C=NN1C1=CC=C(C(=O)NCC(C)[N@@H+]2CCCC(C)C2)C=C1	REAL300004431572	0	56	0.0	-80.74	422.53	10.43	-70.31
CC1=C(C(=O)[O-])C=NN1C1=CC=C(C(=O)NCC(C)[N@H+]2CCCC(C)C2)C=C1	REAL300004431572	1	56	0.0	-79.82	415.74	10.44	-69.38
CC(CNC(=O)C1=CC(C(=O)[O-])=NN1C1=CC=CC=C1)[N@@H+]1CCCC(C)C1	REAL300004431573	0	53	0.0	-71.66	398.99	9.92	-61.74
CC(CNC(=O)C1=CC(C(=O)[O-])=NN1C1=CC=CC=C1)[N@H+]1CCCC(C)C1	REAL300004431573	1	53	0.0	-71.74	405.65	9.91	-61.83
CC(CNC(=O)CCC1=CC=CC=C1C(=O)[O-])[N@@H+]1CCCC(C)C1	REAL300004431574	0	52	0.0	-63.92	383.50	9.77	-54.15
CC(CNC(=O)CCC1=CC=CC=C1C(=O)[O-])[N@H+]1CCCC(C)C1	REAL300004431574	1	52	0.0	-62.93	376.73	9.78	-53.15
CC1=CC(C(=O)NCC(C)[N@@H+]2CCCC(C)C2)=CC(C)=C1OCC(=O)[O-]	REAL300004431575	0	56	0.0	-76.65	421.23	10.40	-66.25
CC1=CC(C(=O)NCC(C)[N@H+]2CCCC(C)C2)=CC(C)=C1OCC(=O)[O-]	REAL300004431575	1	56	0.0	-76.12	421.30	10.40	-65.72
CC(CNC(=O)CC1=CC=CC(C(=O)[O-])=C1)[N@@H+]1CCCC(C)C1	REAL300004431576	0	49	0.0	-82.77	372.16	9.54	-73.23
CC(CNC(=O)CC1=CC=CC(C(=O)[O-])=C1)[N@H+]1CCCC(C)C1	REAL300004431576	1	49	0.0	-79.08	372.16	9.54	-69.54
CC(CNC(=O)C1CCCC(C(=O)[O-])C1)[N@@H+]1CCCC(C)C1	REAL300004431577	0	52	0.0	-83.38	365.81	8.64	-74.74
CC(CNC(=O)C1CCCC(C(=O)[O-])C1)[N@H+]1CCCC(C)C1	REAL300004431577	1	52	0.0	-81.72	359.00	8.67	-73.05
CC(CNC(=O)C1=CC=C(C(=O)[O-])N=C1)[N@@H+]1CCCC(C)C1	REAL300004431578	0	45	0.0	-71.91	336.69	7.12	-64.79
CC(CNC(=O)C1=CC=C(C(=O)[O-])N=C1)[N@H+]1CCCC(C)C1	REAL300004431578	1	45	0.0	-72.89	343.44	7.10	-65.79
CC(CNC(=O)C1=CC=C(C(=O)[O-])C=N1)[N@@H+]1CCCC(C)C1	REAL300004431579	0	45	0.0	-60.62	343.55	6.85	-53.77
CC(CNC(=O)C1=CC=C(C(=O)[O-])C=N1)[N@H+]1CCCC(C)C1	REAL300004431579	1	45	0.0	-61.37	338.21	7.16	-54.21
CC(CNC(=O)C1=CC=C(C(=O)[O-])C=C1F)[N@@H+]1CCCC(C)C1	REAL300004431580	0	46	0.0	-73.42	352.06	8.94	-64.48
CC(CNC(=O)C1=CC=C(C(=O)[O-])C=C1F)[N@H+]1CCCC(C)C1	REAL300004431580	1	46	0.0	-73.91	352.06	8.94	-64.97
CC(CNC(=O)C1=CN=C(C(=O)[O-])C=N1)[N@@H+]1CCCC(C)C1	REAL300004431581	0	44	0.0	-64.10	340.52	5.27	-58.83
CC(CNC(=O)C1=CN=C(C(=O)[O-])C=N1)[N@H+]1CCCC(C)C1	REAL300004431581	1	44	0.0	-63.31	332.44	4.99	-58.32
CC(CNC(=O)[C@H]1CC[C@H](C(=O)[O-])CC1)[N@@H+]1CCCC(C)C1	REAL300004431582	0	52	0.0	-71.67	366.92	9.12	-62.55
CC(CNC(=O)[C@H]1CC[C@H](C(=O)[O-])CC1)[N@H+]1CCCC(C)C1	REAL300004431582	1	52	0.0	-71.27	363.99	8.77	-62.50
CC(CNC(=O)C1CCC(C(=O)[O-])CC1)[N@@H+]1CCCC(C)C1	REAL300004431583	0	52	0.0	-72.16	365.51	8.84	-63.32
CC(CNC(=O)C1CCC(C(=O)[O-])CC1)[N@H+]1CCCC(C)C1	REAL300004431583	1	52	0.0	-72.25	365.76	8.93	-63.32
CC(CNC(=O)CC1=CC=C(C(=O)[O-])C=C1)[N@@H+]1CCCC(C)C1	REAL300004431584	0	49	0.0	-85.92	370.80	9.27	-76.65
CC(CNC(=O)CC1=CC=C(C(=O)[O-])C=C1)[N@H+]1CCCC(C)C1	REAL300004431584	1	49	0.0	-85.01	363.84	9.24	-75.77
CC(CNC(=O)CN1C=C(C(=O)[O-])N=N1)[N@@H+]1CCCC(C)C1	REAL300004431585	0	45	0.0	-85.30	342.63	5.54	-79.76
CC(CNC(=O)CN1C=C(C(=O)[O-])N=N1)[N@H+]1CCCC(C)C1	REAL300004431585	1	45	0.0	-85.84	340.99	5.21	-80.63
CC1=NC(C(=O)NCC(C)[N@@H+]2CCCC(C)C2)=CC=C1C(=O)[O-]	REAL300004431586	0	48	0.0	-61.65	361.33	7.70	-53.95
CC1=NC(C(=O)NCC(C)[N@H+]2CCCC(C)C2)=CC=C1C(=O)[O-]	REAL300004431586	1	48	0.0	-61.29	361.24	7.69	-53.60
CC(CNC(=O)C1=CC(Br)=CC(C(=O)[O-])=C1)[N@@H+]1CCCC(C)C1	REAL300004431587	0	46	0.0	-75.20	368.82	9.47	-65.73
CC(CNC(=O)C1=CC(Br)=CC(C(=O)[O-])=C1)[N@H+]1CCCC(C)C1	REAL300004431587	1	46	0.0	-76.33	368.85	9.49	-66.84
CC(CNC(=O)C1=CC=C(C(=O)[O-])C=C1)[N@@H+]1CCCC(C)C1	REAL300004431588	0	46	0.0	-73.29	347.53	8.87	-64.42
CC(CNC(=O)C1=CC=C(C(=O)[O-])C=C1)[N@H+]1CCCC(C)C1	REAL300004431588	1	46	0.0	-72.74	340.79	8.89	-63.85
CC(CNC(=O)C1=CC=CC(CC(=O)[O-])=C1)[N@@H+]1CCCC(C)C1	REAL300004431589	0	49	0.0	-76.67	368.10	9.29	-67.38
CC(CNC(=O)C1=CC=CC(CC(=O)[O-])=C1)[N@H+]1CCCC(C)C1	REAL300004431589	1	49	0.0	-75.85	362.98	9.64	-66.21
CC(CNC(=O)C1=CC=CC=C1C1=CC=CC=C1C(=O)[O-])[N@@H+]1CCCC(C)C1	REAL300004431590	0	56	0.0	-68.12	413.60	12.24	-55.88
CC(CNC(=O)C1=CC=CC=C1C1=CC=CC=C1C(=O)[O-])[N@H+]1CCCC(C)C1	REAL300004431590	1	56	0.0	-63.44	413.53	12.24	-51.20
CC(CNC(=O)C1=C(CC(=O)[O-])OC=C1)[N@@H+]1CCCC(C)C1	REAL300004431591	0	46	0.0	-73.50	348.37	7.46	-66.04
CC(CNC(=O)C1=C(CC(=O)[O-])OC=C1)[N@H+]1CCCC(C)C1	REAL300004431591	1	46	0.0	-73.45	343.30	7.80	-65.65
CC(CNC(=O)C1=CC(C(=O)[O-])=CC=N1)[N@@H+]1CCCC(C)C1	REAL300004431592	0	45	0.0	-69.33	343.81	6.85	-62.48
CC(CNC(=O)C1=CC(C(=O)[O-])=CC=N1)[N@H+]1CCCC(C)C1	REAL300004431592	1	45	0.0	-69.85	345.18	7.17	-62.68
CC(CNC(=O)CC1CCC(C(=O)[O-])CC1)[N@@H+]1CCCC(C)C1	REAL300004431593	0	55	0.0	-64.89	377.32	9.56	-55.33
CC(CNC(=O)CC1CCC(C(=O)[O-])CC1)[N@H+]1CCCC(C)C1	REAL300004431593	1	55	0.0	-77.74	384.28	9.78	-67.96
CC(CNC(=O)C12CCC(C(=O)[O-])(CC1)C2)[N@@H+]1CCCC(C)C1	REAL300004431594	0	53	0.0	-82.50	381.59	9.26	-73.24
CC(CNC(=O)C12CCC(C(=O)[O-])(CC1)C2)[N@H+]1CCCC(C)C1	REAL300004431594	1	53	0.0	-81.05	374.82	9.27	-71.78
CC(CNC(=O)C12CCC(C(=O)[O-])(CC1)CC2)[N@@H+]1CCCC(C)C1	REAL300004431595	0	56	0.0	-74.85	382.72	9.45	-65.40
CC(CNC(=O)C12CCC(C(=O)[O-])(CC1)CC2)[N@H+]1CCCC(C)C1	REAL300004431595	1	56	0.0	-74.76	383.04	9.50	-65.26
CC(CNC(=O)C1=CC=NC2=C(C(=O)[O-])C=NN21)[N@@H+]1CCCC(C)C1	REAL300004431596	0	48	0.0	-71.04	369.35	8.20	-62.84
CC(CNC(=O)C1=CC=NC2=C(C(=O)[O-])C=NN21)[N@H+]1CCCC(C)C1	REAL300004431596	1	48	0.0	-69.61	361.03	7.86	-61.75
CC(CNC(=O)C1=C(CC(=O)[O-])C2=CC=CC=C2N1)[N@@H+]1CCCC(C)C1	REAL300004431597	0	53	0.0	-79.35	399.72	9.58	-69.77
CC(CNC(=O)C1=C(CC(=O)[O-])C2=CC=CC=C2N1)[N@H+]1CCCC(C)C1	REAL300004431597	1	53	0.0	-78.84	392.94	9.59	-69.25
CC(CNC(=O)CC1CCCC2=CC=C(C(=O)[O-])C=C21)[N@@H+]1CCCC(C)C1	REAL300004431598	0	59	0.0	-69.31	426.10	11.82	-57.49
CC(CNC(=O)CC1CCCC2=CC=C(C(=O)[O-])C=C21)[N@H+]1CCCC(C)C1	REAL300004431598	1	59	0.0	-70.10	419.78	11.80	-58.30
CC1=C(C(=O)NCC(C)[N@@H+]2CCCC(C)C2)C=C(C(=O)[O-])O1	REAL300004431599	0	46	0.0	-63.37	343.99	8.04	-55.33
CC1=C(C(=O)NCC(C)[N@H+]2CCCC(C)C2)C=C(C(=O)[O-])O1	REAL300004431599	1	46	0.0	-62.25	342.55	7.75	-54.50
CC1=C(C(=O)[O-])OC(C(=O)NCC(C)[N@@H+]2CCCC(C)C2)=C1	REAL300004431600	0	46	0.0	-57.73	351.89	7.85	-49.88
CC1=C(C(=O)[O-])OC(C(=O)NCC(C)[N@H+]2CCCC(C)C2)=C1	REAL300004431600	1	46	0.0	-57.82	351.82	7.84	-49.98
CC(CNC(=O)CN1C=C(C(=O)[O-])C=N1)[N@@H+]1CCCC(C)C1	REAL300004431601	0	46	0.0	-80.46	347.53	7.04	-73.42
CC(CNC(=O)CN1C=C(C(=O)[O-])C=N1)[N@H+]1CCCC(C)C1	REAL300004431601	1	46	0.0	-82.00	354.26	7.03	-74.97
CC(CNC(=O)C1=CC=C(C=CC(=O)[O-])O1)[N@@H+]1CCCC(C)C1	REAL300004431602	0	47	0.0	-62.67	367.14	8.47	-54.20
CC(CNC(=O)C1=CC=C(C=CC(=O)[O-])O1)[N@H+]1CCCC(C)C1	REAL300004431602	1	47	0.0	-62.58	360.34	8.48	-54.10
CC(CNC(=O)C1(C(=O)[O-])CC2(CCC2)C1)[N@@H+]1CCCC(C)C1	REAL300004431603	0	53	0.0	-48.92	379.71	9.47	-39.45
CC(CNC(=O)C1(C(=O)[O-])CC2(CCC2)C1)[N@H+]1CCCC(C)C1	REAL300004431603	1	53	0.0	-47.79	377.26	9.28	-38.51
CC(CNC(=O)C1=CC=C(OCC(=O)[O-])C=C1)[N@@H+]1CCCC(C)C1	REAL300004431604	0	50	0.0	-73.39	378.54	9.15	-64.24
CC(CNC(=O)C1=CC=C(OCC(=O)[O-])C=C1)[N@H+]1CCCC(C)C1	REAL300004431604	1	50	0.0	-72.69	371.80	9.16	-63.53
CC(CNC(=O)C1CC(C(=O)[O-])=NN1C1=CC=CC=C1)[N@@H+]1CCCC(C)C1	REAL300004431605	0	55	0.0	-78.14	409.16	9.47	-68.67
CC(CNC(=O)C1CC(C(=O)[O-])=NN1C1=CC=CC=C1)[N@H+]1CCCC(C)C1	REAL300004431605	1	55	0.0	-78.94	414.62	9.14	-69.80
CC(CNC(=O)CCSCC(=O)[O-])[N@@H+]1CCCC(C)C1	REAL300004431606	0	46	0.0	-69.25	349.30	7.78	-61.47
CC(CNC(=O)CCSCC(=O)[O-])[N@H+]1CCCC(C)C1	REAL300004431606	1	46	0.0	-69.66	357.37	8.06	-61.60
CC(CNC(=O)C1=CC=C(C(=O)[O-])C=N1)[N@@H+]1CCCC(C)C1	REAL300004431607	0	45	0.0	-60.62	343.55	6.85	-53.77
CC(CNC(=O)C1=CC=C(C(=O)[O-])C=N1)[N@H+]1CCCC(C)C1	REAL300004431607	1	45	0.0	-61.37	338.21	7.16	-54.21
CC(CNC(=O)C1=CC(C(=O)[O-])=NN1C)[N@@H+]1CCCC(C)C1	REAL300004431608	0	46	0.0	-83.52	347.16	6.78	-76.74
CC(CNC(=O)C1=CC(C(=O)[O-])=NN1C)[N@H+]1CCCC(C)C1	REAL300004431608	1	46	0.0	-68.32	341.16	6.22	-62.10
CC(CNC(=O)[C@H]1C[C@@H](C)[C@H](C(=O)[O-])O1)[N@@H+]1CCCC(C)C1	REAL300004431609	0	50	0.0	-77.73	369.90	8.42	-69.31
CC(CNC(=O)[C@H]1C[C@@H](C)[C@H](C(=O)[O-])O1)[N@H+]1CCCC(C)C1	REAL300004431609	1	50	0.0	-76.15	361.78	8.12	-68.03
CC(CNC(=O)C1=CC=C(CC(=O)[O-])C=C1)[N@@H+]1CCCC(C)C1	REAL300004431610	0	49	0.0	-69.36	369.71	9.64	-59.72
CC(CNC(=O)C1=CC=C(CC(=O)[O-])C=C1)[N@H+]1CCCC(C)C1	REAL300004431610	1	49	0.0	-69.48	362.98	9.66	-59.82
CC(CNC(=O)C1=CC=C(C=CC(=O)[O-])C=C1)[N@@H+]1CCCC(C)C1	REAL300004431611	0	50	0.0	-75.22	379.61	10.15	-65.07
CC(CNC(=O)C1=CC=C(C=CC(=O)[O-])C=C1)[N@H+]1CCCC(C)C1	REAL300004431611	1	50	0.0	-74.50	372.87	10.18	-64.32
CC(CNC(=O)C=CC1=CC(C(=O)[O-])=CO1)[N@@H+]1CCCC(C)C1	REAL300004431612	0	47	0.0	-72.98	358.54	8.02	-64.96
CC(CNC(=O)C=CC1=CC(C(=O)[O-])=CO1)[N@H+]1CCCC(C)C1	REAL300004431612	1	47	0.0	-72.66	358.49	8.05	-64.61
CC(CNC(=O)C1=CC=CC=C1CCC(=O)[O-])[N@@H+]1CCCC(C)C1	REAL300004431613	0	52	0.0	-78.00	382.21	10.41	-67.59
CC(CNC(=O)C1=CC=CC=C1CCC(=O)[O-])[N@H+]1CCCC(C)C1	REAL300004431613	1	52	0.0	-77.40	376.03	10.43	-66.97
CC(CNC(=O)C=CC1=CC=C(C(=O)[O-])O1)[N@@H+]1CCCC(C)C1	REAL300004431614	0	47	0.0	-67.14	366.81	8.37	-58.77
CC(CNC(=O)C=CC1=CC=C(C(=O)[O-])O1)[N@H+]1CCCC(C)C1	REAL300004431614	1	47	0.0	-67.11	366.78	8.39	-58.72
CC1=CC=C(C(=O)NCC(C)[N@@H+]2CCCC(C)C2)C=C1C(=O)[O-]	REAL300004431615	0	49	0.0	-81.92	356.43	9.45	-72.47
CC1=CC=C(C(=O)NCC(C)[N@H+]2CCCC(C)C2)C=C1C(=O)[O-]	REAL300004431615	1	49	0.0	-84.34	358.51	9.16	-75.18
CC(CNC(=O)C1=CN=CC(C(=O)[O-])=C1)[N@@H+]1CCCC(C)C1	REAL300004431616	0	45	0.0	-75.16	342.65	7.08	-68.08
CC(CNC(=O)C1=CN=CC(C(=O)[O-])=C1)[N@H+]1CCCC(C)C1	REAL300004431616	1	45	0.0	-75.21	342.70	7.08	-68.13
CC1=NC=C(C(=O)[O-])C=C1C(=O)NCC(C)[N@@H+]1CCCC(C)C1	REAL300004431617	0	48	0.0	-57.19	359.04	7.77	-49.42
CC1=NC=C(C(=O)[O-])C=C1C(=O)NCC(C)[N@H+]1CCCC(C)C1	REAL300004431617	1	48	0.0	-57.43	352.38	7.76	-49.67
CC(CNC(=O)CN1C=CC(C(=O)[O-])=N1)[N@@H+]1CCCC(C)C1	REAL300004431618	0	46	0.0	-90.13	353.61	7.03	-83.10
CC(CNC(=O)CN1C=CC(C(=O)[O-])=N1)[N@H+]1CCCC(C)C1	REAL300004431618	1	46	0.0	-92.77	351.99	6.69	-86.08
CC(CNC(=O)CCCN1C=CC(C(=O)[O-])=N1)[N@@H+]1CCCC(C)C1	REAL300004431619	0	52	0.0	-91.94	390.48	8.42	-83.52
CC(CNC(=O)CCCN1C=CC(C(=O)[O-])=N1)[N@H+]1CCCC(C)C1	REAL300004431619	1	52	0.0	-91.70	397.22	8.40	-83.30
CC(CNC(=O)[C@H]1CC[C@@H](CCC(=O)[O-])O1)[N@@H+]1CCCC(C)C1	REAL300004431620	0	53	0.0	-81.17	389.97	8.55	-72.62
CC(CNC(=O)[C@H]1CC[C@@H](CCC(=O)[O-])O1)[N@H+]1CCCC(C)C1	REAL300004431620	1	53	0.0	-80.83	383.00	8.51	-72.32
CC(CNC(=O)CC[C@@H]1C[C@H](C(=O)[O-])CO1)[N@@H+]1CCCC(C)C1	REAL300004431621	0	53	0.0	-72.88	388.68	7.38	-65.50
CC(CNC(=O)CC[C@@H]1C[C@H](C(=O)[O-])CO1)[N@H+]1CCCC(C)C1	REAL300004431621	1	53	0.0	-72.89	390.36	7.68	-65.21
CC1=C(C(=O)NCC(C)[N@@H+]2CCCC(C)C2)OC(C(=O)[O-])=C1	REAL300004431622	0	46	0.0	-58.11	351.73	7.94	-50.17
CC1=C(C(=O)NCC(C)[N@H+]2CCCC(C)C2)OC(C(=O)[O-])=C1	REAL300004431622	1	46	0.0	-58.62	345.09	7.97	-50.65
CC(CNC(=O)[C@@H]1C2C=CC(CC2)[C@@H]1C(=O)[O-])[N@@H+]1CCCC(C)C1	REAL300004431623	0	54	0.0	-56.85	372.26	9.98	-46.87
CC(CNC(=O)[C@@H]1C2C=CC(CC2)[C@@H]1C(=O)[O-])[N@H+]1CCCC(C)C1	REAL300004431623	1	54	0.0	-43.39	373.32	9.84	-33.55
CC(CNC(=O)[C@H]1CCCC[C@H]1C(=O)[O-])[N@@H+]1CCCC(C)C1	REAL300004431624	0	52	0.0	-69.71	352.77	9.36	-60.35
CC(CNC(=O)[C@H]1CCCC[C@H]1C(=O)[O-])[N@H+]1CCCC(C)C1	REAL300004431624	1	52	0.0	-71.81	352.53	9.31	-62.50
CC(CNC(=O)CN1CCCC(C(=O)[O-])C1)[N@@H+]1CCCC(C)C1	REAL300004431625	1	54	0.0	-76.27	388.36	7.00	-69.27
CC(CNC(=O)CN1CCCC(C(=O)[O-])C1)[N@H+]1CCCC(C)C1	REAL300004431625	1	54	0.0	-69.96	387.43	6.93	-63.03
CC(CNC(=O)C1(C(=O)[O-])CC1C1=CC=CC=C1)[N@@H+]1CCCC(C)C1	REAL300004431626	0	53	0.0	-45.47	379.22	10.58	-34.89
CC(CNC(=O)C1(C(=O)[O-])CC1C1=CC=CC=C1)[N@H+]1CCCC(C)C1	REAL300004431626	1	53	0.0	-42.95	388.13	10.98	-31.97
CC(CNC(=O)C1=C(CC(=O)[O-])C2=CC=CC=C2N1)[N@@H+]1CCCC(C)C1	REAL300004431627	0	53	0.0	-79.35	399.72	9.58	-69.77
CC(CNC(=O)C1=C(CC(=O)[O-])C2=CC=CC=C2N1)[N@H+]1CCCC(C)C1	REAL300004431627	1	53	0.0	-78.84	392.94	9.59	-69.25
CC(CNC(=O)CN1C=C(C(=O)[O-])C2=CC=CC=C21)[N@@H+]1CCCC(C)C1	REAL300004431628	0	53	0.0	-93.97	397.42	10.72	-83.25
CC(CNC(=O)CN1C=C(C(=O)[O-])C2=CC=CC=C21)[N@H+]1CCCC(C)C1	REAL300004431628	1	53	0.0	-93.80	397.48	10.71	-83.09
CC(CNC(=O)C1CC2(CC2C(=O)[O-])C1)[N@@H+]1CCCC(C)C1	REAL300004431629	0	50	0.0	-61.71	368.56	8.93	-52.78
CC(CNC(=O)C1CC2(CC2C(=O)[O-])C1)[N@H+]1CCCC(C)C1	REAL300004431629	1	50	0.0	-80.28	362.94	8.94	-71.34
CC(C)[C@@]1(C(=O)[O-])C[C@@H]1C(=O)NCC(C)[N@@H+]1CCCC(C)C1	REAL300004431630	0	52	0.0	-76.09	371.11	9.59	-66.50
CC(C)[C@@]1(C(=O)[O-])C[C@@H]1C(=O)NCC(C)[N@H+]1CCCC(C)C1	REAL300004431630	1	52	0.0	-72.67	371.36	9.76	-62.91
CC1=CC=C(C(=O)[O-])C=C1C(=O)NCC(C)[N@@H+]1CCCC(C)C1	REAL300004431631	0	49	0.0	-57.66	363.36	9.55	-48.11
CC1=CC=C(C(=O)[O-])C=C1C(=O)NCC(C)[N@H+]1CCCC(C)C1	REAL300004431631	1	49	0.0	-56.77	355.27	9.20	-47.57
CC(CNC(=O)C1=C(C(=O)[O-])SC=C1)[N@@H+]1CCCC(C)C1	REAL300004431632	0	43	0.0	-77.50	332.90	8.52	-68.98
CC(CNC(=O)C1=C(C(=O)[O-])SC=C1)[N@H+]1CCCC(C)C1	REAL300004431632	1	43	0.0	-73.69	329.84	8.75	-64.94
CC1=C(C(=O)[O-])C=NC=C1C(=O)NCC(C)[N@@H+]1CCCC(C)C1	REAL300004431633	0	48	0.0	-73.49	351.64	7.32	-66.17
CC1=C(C(=O)[O-])C=NC=C1C(=O)NCC(C)[N@H+]1CCCC(C)C1	REAL300004431633	1	48	0.0	-73.45	352.94	7.64	-65.81
CC1=CC(C(=O)[O-])=CC=C1C(=O)NCC(C)[N@@H+]1CCCC(C)C1	REAL300004431634	0	49	0.0	-72.53	355.28	9.21	-63.32
CC1=CC(C(=O)[O-])=CC=C1C(=O)NCC(C)[N@H+]1CCCC(C)C1	REAL300004431634	1	49	0.0	-73.26	356.61	9.57	-63.69
CC(CNC(=O)C1=CC=C(C(=O)[O-])C=C1Cl)[N@@H+]1CCCC(C)C1	REAL300004431635	0	46	0.0	-71.90	360.01	9.37	-62.53
CC(CNC(=O)C1=CC=C(C(=O)[O-])C=C1Cl)[N@H+]1CCCC(C)C1	REAL300004431635	1	46	0.0	-72.39	360.01	9.36	-63.03
CC(CNC(=O)C1CC2(CC(C(=O)[O-])C2)C1)[N@@H+]1CCCC(C)C1	REAL300004431636	0	53	0.0	-73.63	386.84	9.43	-64.20
CC(CNC(=O)C1CC2(CC(C(=O)[O-])C2)C1)[N@H+]1CCCC(C)C1	REAL300004431636	1	53	0.0	-73.53	386.82	9.44	-64.09
COC1=CC(C(=O)[O-])=NC(C(=O)NCC(C)[N@@H+]2CCCC(C)C2)=C1	REAL300004431637	0	49	0.0	-53.06	375.38	6.46	-46.60
COC1=CC(C(=O)[O-])=NC(C(=O)NCC(C)[N@H+]2CCCC(C)C2)=C1	REAL300004431637	1	49	0.0	-53.83	368.64	6.48	-47.35
CC(CNC(=O)C1=CC=C(C(=O)[O-])N1C)[N@@H+]1CCCC(C)C1	REAL300004431638	0	47	0.0	-63.91	346.38	8.41	-55.50
CC(CNC(=O)C1=CC=C(C(=O)[O-])N1C)[N@H+]1CCCC(C)C1	REAL300004431638	1	47	0.0	-72.85	341.79	7.76	-65.09
CC(CNC(=O)C1=CC=C(CCC(=O)[O-])C=C1)[N@@H+]1CCCC(C)C1	REAL300004431639	0	52	0.0	-72.43	391.11	10.44	-61.99
CC(CNC(=O)C1=CC=C(CCC(=O)[O-])C=C1)[N@H+]1CCCC(C)C1	REAL300004431639	1	52	0.0	-72.15	384.37	10.46	-61.69
CC1=NNC(C(=O)NCC(C)[N@@H+]2CCCC(C)C2)=C1C(=O)[O-]	REAL300004431640	0	46	0.0	-73.44	336.30	6.71	-66.73
CC1=NNC(C(=O)NCC(C)[N@H+]2CCCC(C)C2)=C1C(=O)[O-]	REAL300004431640	1	46	0.0	-73.44	341.66	6.40	-67.04
CC(CNC(=O)C1=CSC(C(=O)[O-])=N1)[N@@H+]1CCCC(C)C1	REAL300004431641	0	42	0.0	-52.19	328.83	5.70	-46.49
CC(CNC(=O)C1=CSC(C(=O)[O-])=N1)[N@H+]1CCCC(C)C1	REAL300004431641	1	42	0.0	-53.38	337.25	6.04	-47.34
CC1=C(C(=O)NCC(C)[N@@H+]2CCCC(C)C2)C=C(C(=O)[O-])S1	REAL300004431642	0	46	0.0	-58.42	348.68	8.45	-49.97
CC1=C(C(=O)NCC(C)[N@H+]2CCCC(C)C2)C=C(C(=O)[O-])S1	REAL300004431642	1	46	0.0	-59.40	356.79	8.70	-50.70
CC(CNC(=O)C1=CC2=C(SC(C(=O)[O-])=C2)S1)[N@@H+]1CCCC(C)C1	REAL300004431643	0	46	0.0	-73.92	370.67	9.46	-64.46
CC(CNC(=O)C1=CC2=C(SC(C(=O)[O-])=C2)S1)[N@H+]1CCCC(C)C1	REAL300004431643	1	46	0.0	-73.43	369.27	9.15	-64.28
COC1=CC(C(=O)[O-])=C(Cl)C(C(=O)NCC(C)[N@@H+]2CCCC(C)C2)=C1	REAL300004431644	0	50	0.0	-76.12	385.20	8.55	-67.57
COC1=CC(C(=O)[O-])=C(Cl)C(C(=O)NCC(C)[N@H+]2CCCC(C)C2)=C1	REAL300004431644	1	50	0.0	-76.55	385.30	8.57	-67.98
CC1=C(C(=O)[O-])C=CC(F)=C1C(=O)NCC(C)[N@@H+]1CCCC(C)C1	REAL300004431645	0	49	0.0	-61.77	369.96	8.83	-52.94
CC1=C(C(=O)[O-])C=CC(F)=C1C(=O)NCC(C)[N@H+]1CCCC(C)C1	REAL300004431645	1	49	0.0	-61.02	371.24	9.19	-51.83
CC(CNC(=O)C1=CC2=C(C(=O)[O-])C=CC=C2S1)[N@@H+]1CCCC(C)C1	REAL300004431646	0	49	0.0	-79.83	382.70	10.14	-69.69
CC(CNC(=O)C1=CC2=C(C(=O)[O-])C=CC=C2S1)[N@H+]1CCCC(C)C1	REAL300004431646	1	49	0.0	-80.25	376.02	10.16	-70.09
CC(CNC(=O)CCC1=CC=CN=C1C(=O)[O-])[N@@H+]1CCCC(C)C1	REAL300004431647	0	51	0.0	-72.46	374.40	8.38	-64.08
CC(CNC(=O)CCC1=CC=CN=C1C(=O)[O-])[N@H+]1CCCC(C)C1	REAL300004431647	1	51	0.0	-72.26	379.96	8.02	-64.24
CC(CNC(=O)C12CC(C(=O)[O-])(C1)CO2)[N@@H+]1CCCC(C)C1	REAL300004431648	0	48	0.0	-64.55	356.22	6.11	-58.44
CC(CNC(=O)C12CC(C(=O)[O-])(C1)CO2)[N@H+]1CCCC(C)C1	REAL300004431648	1	48	0.0	-64.45	357.34	6.45	-58.00
CC(CNC(=O)/C=C/C1=CC=C(C(=O)[O-])C=C1)[N@@H+]1CCCC(C)C1	REAL300004431649	0	50	0.0	-77.02	375.28	10.08	-66.94
CC(CNC(=O)/C=C/C1=CC=C(C(=O)[O-])C=C1)[N@H+]1CCCC(C)C1	REAL300004431649	1	50	0.0	-78.01	380.44	9.73	-68.28
CC(CNC(=O)C1(C(=O)[O-])CC2(CCC2)C1)[N@@H+]1CCCC(C)C1	REAL300004431650	0	53	0.0	-48.92	379.71	9.47	-39.45
CC(CNC(=O)C1(C(=O)[O-])CC2(CCC2)C1)[N@H+]1CCCC(C)C1	REAL300004431650	1	53	0.0	-47.79	377.26	9.28	-38.51
CC(CNC(=O)C1=C(C(=O)[O-])C=NN1C)[N@@H+]1CCCC(C)C1	REAL300004431651	0	46	0.0	-61.27	344.01	6.26	-55.01
CC(CNC(=O)C1=C(C(=O)[O-])C=NN1C)[N@H+]1CCCC(C)C1	REAL300004431651	1	46	0.0	-79.26	334.65	7.58	-71.68
CC(CNC(=O)C1=CC2=C(N1)C(C(=O)[O-])=CS2)[N@@H+]1CCCC(C)C1	REAL300004431652	0	47	0.0	-59.94	371.09	7.55	-52.39
CC(CNC(=O)C1=CC2=C(N1)C(C(=O)[O-])=CS2)[N@H+]1CCCC(C)C1	REAL300004431652	1	47	0.0	-61.17	366.02	7.90	-53.27
CC(CNC(=O)C1=CC2=C(C=C(C(=O)[O-])S2)N1)[N@@H+]1CCCC(C)C1	REAL300004431653	0	47	0.0	-74.71	366.22	8.03	-66.68
CC(CNC(=O)C1=CC2=C(C=C(C(=O)[O-])S2)N1)[N@H+]1CCCC(C)C1	REAL300004431653	1	47	0.0	-74.73	366.15	8.04	-66.69
CC(CNC(=O)C1=CC2=C(N1)C(C(=O)[O-])=CO2)[N@@H+]1CCCC(C)C1	REAL300004431654	0	47	0.0	-62.45	362.44	6.69	-55.76
CC(CNC(=O)C1=CC2=C(N1)C(C(=O)[O-])=CO2)[N@H+]1CCCC(C)C1	REAL300004431654	1	47	0.0	-63.38	364.11	7.03	-56.35
CC1=C(C(=O)[O-])C=CC=C1C(=O)NCC(C)[N@@H+]1CCCC(C)C1	REAL300004431655	0	49	0.0	-81.39	357.64	9.45	-71.94
CC1=C(C(=O)[O-])C=CC=C1C(=O)NCC(C)[N@H+]1CCCC(C)C1	REAL300004431655	1	49	0.0	-80.39	350.79	9.49	-70.90
CC(CNC(=O)C=CC1=CC=C(C(=O)[O-])N=C1)[N@@H+]1CCCC(C)C1	REAL300004431656	0	49	0.0	-78.13	369.77	8.00	-70.13
CC(CNC(=O)C=CC1=CC=C(C(=O)[O-])N=C1)[N@H+]1CCCC(C)C1	REAL300004431656	1	49	0.0	-78.34	377.79	8.28	-70.06
CC(CNC(=O)C1=CC(C(=O)[O-])=CS1)[N@@H+]1CCCC(C)C1	REAL300004431657	0	43	0.0	-76.50	333.98	7.89	-68.61
CC(CNC(=O)C1=CC(C(=O)[O-])=CS1)[N@H+]1CCCC(C)C1	REAL300004431657	1	43	0.0	-76.63	332.38	7.57	-69.06
CC(CNC(=O)[C@@H]1[C@H]2CC[C@H](O2)[C@@H]1C(=O)[O-])[N@@H+]1CCCC(C)C1	REAL300004431658	0	51	0.0	-63.64	359.62	6.91	-56.73
CC(CNC(=O)[C@@H]1[C@H]2CC[C@H](O2)[C@@H]1C(=O)[O-])[N@H+]1CCCC(C)C1	REAL300004431658	1	51	0.0	-62.19	363.20	7.02	-55.17
CC(CNC(=O)C1=CC=CC2=C(C(=O)[O-])C=CC=C12)[N@@H+]1CCCC(C)C1	REAL300004431659	0	52	0.0	-81.04	383.41	11.00	-70.04
CC(CNC(=O)C1=CC=CC2=C(C(=O)[O-])C=CC=C12)[N@H+]1CCCC(C)C1	REAL300004431659	1	52	0.0	-80.47	375.32	10.62	-69.85
CC(C)[C@]1(C(=O)NCC(C)[N@@H+]2CCCC(C)C2)C[C@H]1C(=O)[O-]	REAL300004431660	0	52	0.0	-72.41	374.95	9.80	-62.61
CC(C)[C@]1(C(=O)NCC(C)[N@H+]2CCCC(C)C2)C[C@H]1C(=O)[O-]	REAL300004431660	1	52	0.0	-53.52	377.50	8.54	-44.98
CC1=CC(C(=O)[O-])=CC=C1CC(=O)NCC(C)[N@@H+]1CCCC(C)C1	REAL300004431661	0	52	0.0	-86.73	380.76	9.73	-77.00
CC1=CC(C(=O)[O-])=CC=C1CC(=O)NCC(C)[N@H+]1CCCC(C)C1	REAL300004431661	1	52	0.0	-87.30	387.52	9.73	-77.57
CC(CNC(=O)CC1=CC(C(=O)[O-])=CS1)[N@@H+]1CCCC(C)C1	REAL300004431662	0	46	0.0	-80.10	355.68	8.41	-71.69
CC(CNC(=O)CC1=CC(C(=O)[O-])=CS1)[N@H+]1CCCC(C)C1	REAL300004431662	1	46	0.0	-82.06	363.76	8.70	-73.36
CC(CNC(=O)CC1=CC=C(C(=O)[O-])C(F)=C1)[N@@H+]1CCCC(C)C1	REAL300004431663	0	49	0.0	-88.23	376.70	9.58	-78.65
CC(CNC(=O)CC1=CC=C(C(=O)[O-])C(F)=C1)[N@H+]1CCCC(C)C1	REAL300004431663	1	49	0.0	-88.27	376.70	9.58	-78.69
CC(CNC(=O)C1=C2CCCCC2=C(C(=O)[O-])S1)[N@@H+]1CCCC(C)C1	REAL300004431664	0	53	0.0	-64.44	389.76	10.42	-54.02
CC(CNC(=O)C1=C2CCCCC2=C(C(=O)[O-])S1)[N@H+]1CCCC(C)C1	REAL300004431664	1	53	0.0	-64.45	389.79	10.43	-54.02
CC(CNC(=O)C12CCC(C(=O)[O-])(CC1)CC2)[N@@H+]1CCCC(C)C1	REAL300004431665	0	56	0.0	-74.85	382.72	9.45	-65.40
CC(CNC(=O)C12CCC(C(=O)[O-])(CC1)CC2)[N@H+]1CCCC(C)C1	REAL300004431665	1	56	0.0	-74.76	383.04	9.50	-65.26
O=C([O-])C1CCC[N@H+](CC(=O)NC2=CC=C(N3C=NC4=CC=CC=C43)N=C2)C1	REAL300004431742	1	49	0.0	-58.50	381.60	11.26	-47.24
O=C([O-])C1CCC[N@@H+](CC(=O)NC2=CC=C(N3C=NC4=CC=CC=C43)N=C2)C1	REAL300004431742	1	49	0.0	-58.12	380.56	10.82	-47.30
CC1=[NH+]C=CN1CCCNC(=O)C1=CC=CC(OCC(=O)[O-])=C1	REAL300004431788	1	42	0.0	-77.42	352.69	8.07	-69.35
CC1=[NH+]C=CN1CCCNC(=O)C1=CC=CC=C1SCC1=C(C(=O)[O-])C=CO1	REAL300004431789	1	49	0.0	-81.18	417.89	10.82	-70.36
CC1=[NH+]C=CN1CCCNC(=O)C1=CC=CC=C1SC(C)C(=O)[O-]	REAL300004431790	1	45	0.0	-78.39	374.43	9.56	-68.83
CCOC1=CC(C(=O)NCCCN2C=C[NH+]=C2C)=CC=C1OCC(=O)[O-]	REAL300004431791	1	49	0.0	-75.92	403.68	8.75	-67.17
CC1=[NH+]C=CN1CCCNC(=O)CCC1=CC=C(C(=O)[O-])C=C1	REAL300004431792	1	44	0.0	-74.83	367.67	9.28	-65.55
CC1=[NH+]C=CN1CCCNC(=O)C=CC1=CC=C(C(=O)[O-])C=C1	REAL300004431793	1	42	0.0	-74.53	356.13	8.99	-65.54
CC1=[NH+]C=CN1CCCNC(=O)CNS(=O)(=O)C1=CC=C(C(=O)[O-])C=C1	REAL300004431794	1	46	0.0	-73.50	400.34	4.18	-69.32
CC1=[NH+]C=CN1CCCNC(=O)C1=CC(C(=O)[O-])=CC([N+](=O)[O-])=C1	REAL300004431795	1	40	0.0	-57.92	349.77	8.47	-49.45
CC1=[NH+]C=CN1CCCNC(=O)C1=CC(C(=O)[O-])=CC([N+](=O)[O-])=C1	REAL300004431796	1	40	0.0	-57.92	349.77	8.47	-49.45
CC1=[NH+]C=CN1CCCNC(=O)C1=CC=C(N2N=CC(C(=O)[O-])=C2C)C=C1	REAL300004431797	1	48	0.0	-76.05	396.60	9.36	-66.69
CC1=[NH+]C=CN1CCCNC(=O)C1=CC(C(=O)[O-])=NN1C1=CC=CC=C1	REAL300004431798	1	45	0.0	-72.38	379.72	8.81	-63.57
CC1=[NH+]C=CN1CCCNC(=O)CCC1=CC=CC=C1C(=O)[O-]	REAL300004431799	1	44	0.0	-67.27	359.03	9.02	-58.25
CC1=[NH+]C=CN1CCCNC(=O)C1=CC(C)=C(OCC(=O)[O-])C(C)=C1	REAL300004431800	1	48	0.0	-72.77	396.70	9.63	-63.14
CC1=[NH+]C=CN1CCCNC(=O)CC1=CC=CC(C(=O)[O-])=C1	REAL300004431801	1	41	0.0	-78.63	346.28	8.47	-70.16
CC1=[NH+]C=CN1CCCNC(=O)C1=CC=C(C(=O)[O-])C=C1F	REAL300004431802	1	38	0.0	-70.92	326.13	7.88	-63.04
CC1=[NH+]C=CN1CCCNC(=O)CC1=CC=C(C(=O)[O-])C=C1	REAL300004431803	1	41	0.0	-81.17	346.27	8.48	-72.69
CC1=[NH+]C=CN1CCCNC(=O)C1=CC=C(C(=O)[O-])C(C)=N1	REAL300004431804	1	40	0.0	-61.61	335.28	6.59	-55.02
CC1=[NH+]C=CN1CCCNC(=O)C1=CC(Br)=CC(C(=O)[O-])=C1	REAL300004431805	1	38	0.0	-73.12	342.89	8.40	-64.72
CC1=[NH+]C=CN1CCCNC(=O)C1=CC=CC(CC(=O)[O-])=C1	REAL300004431806	1	41	0.0	-74.04	343.79	8.56	-65.48
CC1=[NH+]C=CN1CCCNC(=O)C1=CC=CC=C1C1=CC=CC=C1C(=O)[O-]	REAL300004431807	1	48	0.0	-69.65	387.77	11.13	-58.52
CC1=COC(CC(=O)[O-])=C1C(=O)NCCCN1C=C[NH+]=C1C	REAL300004431808	1	41	0.0	-55.67	350.91	7.34	-48.33
CC1=[NH+]C=CN1CCCNC(=O)CC1CCC(C(=O)[O-])CC1	REAL300004431809	1	47	0.0	-68.07	359.26	8.54	-59.53
CC1=[NH+]C=CN1CCCNC(=O)C12CCC(C(=O)[O-])(CC1)C2	REAL300004431810	1	45	0.0	-78.18	355.71	8.19	-69.99
CC1=[NH+]C=CN1CCCNC(=O)C12CCC(C(=O)[O-])(CC1)CC2	REAL300004431811	1	48	0.0	-72.12	365.17	8.71	-63.41
CC1=[NH+]C=CN1CCCNC(=O)C1=CC=NC2=C(C(=O)[O-])C=NN21	REAL300004431812	1	40	0.0	-72.37	343.47	7.10	-65.27
CC1=[NH+]C=CN1CCCNC(=O)C1=C(CC(=O)[O-])C2=CC=CC=C2N1	REAL300004431813	1	45	0.0	-78.25	373.76	8.51	-69.74
CC1=[NH+]C=CN1CCCNC(=O)CC1CCCC2=CC=C(C(=O)[O-])C=C21	REAL300004431814	1	51	0.0	-69.40	400.52	10.70	-58.70
CC1=[NH+]C=CN1CCCNC(=O)C1=CC=C(C=CC(=O)[O-])O1	REAL300004431815	1	39	0.0	-63.09	341.16	7.39	-55.70
CC1=[NH+]C=CN1CCCNC(=O)C1(C(=O)[O-])CC2(CCC2)C1	REAL300004431816	1	45	0.0	-54.66	352.74	8.51	-46.15
CC1=[NH+]C=CN1CCCNC(=O)C1=CC=C(OCC(=O)[O-])C=C1	REAL300004431817	1	42	0.0	-70.51	352.61	8.08	-62.43
CC1=[NH+]C=CN1CCCNC(=O)C1CC(C(=O)[O-])=NN1C1=CC=CC=C1	REAL300004431818	1	47	0.0	-79.14	389.75	8.34	-70.80
CC1=[NH+]C=CN1CCCNC(=O)C1=CC=C(CC(=O)[O-])C=C1	REAL300004431819	1	41	0.0	-67.83	343.79	8.57	-59.26
CC1=[NH+]C=CN1CCCNC(=O)C1=CC=C(C=CC(=O)[O-])C=C1	REAL300004431820	1	42	0.0	-72.10	353.68	9.09	-63.01
CC1=[NH+]C=CN1CCCNC(=O)C=CC1=CC(C(=O)[O-])=CO1	REAL300004431821	1	39	0.0	-71.19	340.68	7.24	-63.95
CC1=[NH+]C=CN1CCCNC(=O)C1=CC=CC=C1CCC(=O)[O-]	REAL300004431822	1	44	0.0	-76.39	356.60	9.33	-67.06
CC1=[NH+]C=CN1CCCNC(=O)COCC1=C(C(=O)[O-])N=CO1	REAL300004431823	1	41	0.0	-79.88	354.37	3.54	-76.34
CC1=[NH+]C=CN1CCCNC(=O)C=CC1=CC=C(C(=O)[O-])O1	REAL300004431824	1	39	0.0	-67.31	342.22	7.62	-59.69
CC1=[NH+]C=CN1CCCNC(=O)C1=CC=C(C)C(C(=O)[O-])=C1	REAL300004431825	1	41	0.0	-79.86	337.60	8.33	-71.53
CC1=[NH+]C=CN1CCCNC(=O)C1=CC(C(=O)[O-])=CN=C1C	REAL300004431826	1	40	0.0	-58.42	333.05	6.65	-51.77
CC1=[NH+]C=CN1CCCNC(=O)CCCN1C=CC(C(=O)[O-])=N1	REAL300004431827	1	44	0.0	-89.76	371.29	7.34	-82.42
CC1=[NH+]C=CN1CCCNC(=O)[C@H]1CC[C@@H](CCC(=O)[O-])O1	REAL300004431828	1	45	0.0	-78.28	365.35	7.75	-70.53
CC1=[NH+]C=CN1CCCNC(=O)CC[C@@H]1C[C@H](C(=O)[O-])CO1	REAL300004431829	1	45	0.0	-71.12	364.45	6.61	-64.51
CC1=[NH+]C=CN1CCCNC(=O)[C@@H]1C2C=CC(CC2)[C@@H]1C(=O)[O-]	REAL300004431830	1	46	0.0	-55.92	351.66	9.09	-46.83
CC1=NC=CN1CCCNC(=O)C[N@@H+]1CCCC(C(=O)[O-])C1	REAL300004431831	0	46	0.0	-55.03	359.32	7.51	-47.52
CC1=NC=CN1CCCNC(=O)C[N@H+]1CCCC(C(=O)[O-])C1	REAL300004431831	1	46	0.0	-55.71	359.92	7.55	-48.16
CC1=[NH+]C=CN1CCCNC(=O)C1(C(=O)[O-])CC1C1=CC=CC=C1	REAL300004431832	1	45	0.0	-51.41	361.60	9.62	-41.79
CC1=[NH+]C=CN1CCCNC(=O)C1=C(CC(=O)[O-])C2=CC=CC=C2N1	REAL300004431833	1	45	0.0	-78.25	373.76	8.51	-69.74
CC1=[NH+]C=CN1CCCNC(=O)CN1C=C(C(=O)[O-])C2=CC=CC=C21	REAL300004431834	1	45	0.0	-89.97	379.63	9.92	-80.05
CC1=[NH+]C=CN1CCCNC(=O)C1=CC(C(=O)[O-])=CC=C1C	REAL300004431835	1	41	0.0	-60.28	337.63	8.48	-51.80
CC1=[NH+]C=CN1CCCNC(=O)C1=CN=CC(C(=O)[O-])=C1C	REAL300004431836	1	40	0.0	-70.47	327.28	6.56	-63.91
CC1=[NH+]C=CN1CCCNC(=O)C1=CC=C(C(=O)[O-])C=C1C	REAL300004431837	1	41	0.0	-70.80	337.62	8.47	-62.33
CC1=[NH+]C=CN1CCCNC(=O)C1=CC=C(C(=O)[O-])C=C1Cl	REAL300004431838	1	38	0.0	-69.46	334.09	8.31	-61.15
CC1=[NH+]C=CN1CCCNC(=O)C1CC2(CC(C(=O)[O-])C2)C1	REAL300004431839	1	45	0.0	-72.76	362.57	8.65	-64.11
COC1=CC(C(=O)[O-])=NC(C(=O)NCCCN2C=C[NH+]=C2C)=C1	REAL300004431840	1	41	0.0	-57.60	349.45	5.40	-52.20
CC1=[NH+]C=CN1CCCNC(=O)C1=CC=C(CCC(=O)[O-])C=C1	REAL300004431841	1	44	0.0	-69.82	365.19	9.38	-60.44
CC1=[NH+]C=CN1CCCNC(=O)C1CC2(C1)C(C(=O)[O-])C2(F)F	REAL300004431842	1	42	0.0	-69.86	355.68	8.30	-61.56
CC1=[NH+]C=CN1CCCNC(=O)C1=C(C)SC(C(=O)[O-])=C1	REAL300004431843	1	38	0.0	-61.25	330.86	7.63	-53.62
CC1=[NH+]C=CN1CCCNC(=O)C1=CC2=C(SC(C(=O)[O-])=C2)S1	REAL300004431844	1	38	0.0	-71.49	351.42	8.38	-63.11
COC1=CC(C(=O)[O-])=C(Cl)C(C(=O)NCCCN2C=C[NH+]=C2C)=C1	REAL300004431845	1	42	0.0	-73.58	359.32	7.48	-66.10
CC1=[NH+]C=CN1CCCNC(=O)C1=C(F)C=CC(C(=O)[O-])=C1C	REAL300004431846	1	41	0.0	-62.64	345.53	8.09	-54.55
CC1=[NH+]C=CN1CCCNC(=O)C1=CC2=C(C(=O)[O-])C=CC=C2S1	REAL300004431847	1	41	0.0	-79.43	356.78	9.08	-70.35
CC1=[NH+]C=CN1CCCNC(=O)CCC1=CC=CN=C1C(=O)[O-]	REAL300004431848	1	43	0.0	-71.11	354.74	7.26	-63.85
CC1=[NH+]C=CN1CCCNC(=O)/C=C/C1=CC=C(C(=O)[O-])C=C1	REAL300004431849	1	42	0.0	-74.54	356.13	8.99	-65.55
CC1=[NH+]C=CN1CCCNC(=O)C1(C(=O)[O-])CC2(CCC2)C1	REAL300004431850	1	45	0.0	-54.66	352.74	8.51	-46.15
CC1=[NH+]C=CN1CCCNC(=O)C1=CC2=C(N1)C(C(=O)[O-])=CS2	REAL300004431851	1	39	0.0	-62.25	346.78	6.80	-55.45
CC1=[NH+]C=CN1CCCNC(=O)C1=CC2=C(C=C(C(=O)[O-])S2)N1	REAL300004431852	1	39	0.0	-71.83	346.96	6.95	-64.88
CC1=[NH+]C=CN1CCCNC(=O)C1=CC2=C(N1)C(C(=O)[O-])=CO2	REAL300004431853	1	39	0.0	-63.62	338.13	5.95	-57.67
CC1=[NH+]C=CN1CCCNC(=O)C1=CC=CC(C(=O)[O-])=C1C	REAL300004431854	1	41	0.0	-77.38	331.76	8.35	-69.03
CC1=[NH+]C=CN1CCCNC(=O)C=CC1=CC=C(C(=O)[O-])N=C1	REAL300004431855	1	41	0.0	-75.91	351.90	7.21	-68.70
CC1=[NH+]C=CN1CCCNC(=O)[C@@H]1[C@H]2CC[C@H](O2)[C@@H]1C(=O)[O-]	REAL300004431856	1	43	0.0	-67.43	341.52	6.29	-61.14
CC1=[NH+]C=CN1CCCNC(=O)C1=CC=CC2=C(C(=O)[O-])C=CC=C12	REAL300004431857	1	44	0.0	-77.10	357.61	9.86	-67.24
CC1=[NH+]C=CN1CCCNC(=O)CC1=CC=C(C(=O)[O-])C=C1C	REAL300004431858	1	44	0.0	-82.58	362.99	8.94	-73.64
CC1=[NH+]C=CN1CCCNC(=O)CC1=CC(C(=O)[O-])=CS1	REAL300004431859	1	38	0.0	-78.05	337.82	7.62	-70.43
CC1=[NH+]C=CN1CCCNC(=O)CC1=CC=C(C(=O)[O-])C(F)=C1	REAL300004431860	1	41	0.0	-83.91	350.82	8.51	-75.40
CC1=[NH+]C=CN1CCCNC(=O)C1=C2CCCCC2=C(C(=O)[O-])S1	REAL300004431861	1	45	0.0	-64.82	370.61	9.33	-55.49
CC1=[NH+]C=CN1CCCNC(=O)C12CCC(C(=O)[O-])(CC1)CC2	REAL300004431862	1	48	0.0	-72.12	365.17	8.71	-63.41
CC1CC[NH+](CCNC(=O)C2=CC=CC(OCC(=O)[O-])=C2)CC1	REAL300004431863	0	47	0.0	-82.58	366.11	8.19	-74.39
CC(SC1=CC=CC=C1C(=O)NCC[NH+]1CCC(C)CC1)C(=O)[O-]	REAL300004431864	0	50	0.0	-80.11	389.89	9.76	-70.35
CCOC1=CC(C(=O)NCC[NH+]2CCC(C)CC2)=CC=C1OCC(=O)[O-]	REAL300004431865	0	54	0.0	-81.77	417.10	8.87	-72.90
CC1CC[NH+](CCNC(=O)CCC2=CC=C(C(=O)[O-])C=C2)CC1	REAL300004431866	0	49	0.0	-79.79	381.09	9.41	-70.38
CC1CC[NH+](CCNC(=O)C=CC2=CC=C(C(=O)[O-])C=C2)CC1	REAL300004431867	0	47	0.0	-79.90	369.55	9.11	-70.79
CC1CC[NH+](CCNC(=O)CNS(=O)(=O)C2=CC=C(C(=O)[O-])C=C2)CC1	REAL300004431868	0	51	0.0	-78.46	413.75	4.30	-74.16
CC1CC[NH+](CCNC(=O)C2=CC(C(=O)[O-])=CC([N+](=O)[O-])=C2)CC1	REAL300004431869	0	45	0.0	-62.61	363.20	8.59	-54.02
CC1CC[NH+](CCNC(=O)C2=CC(C(=O)[O-])=CC([N+](=O)[O-])=C2)CC1	REAL300004431870	0	45	0.0	-62.61	363.20	8.59	-54.02
CC1=C(C(=O)[O-])C=NN1C1=CC=C(C(=O)NCC[NH+]2CCC(C)CC2)C=C1	REAL300004431871	0	53	0.0	-82.61	410.02	9.48	-73.13
CC1CC[NH+](CCNC(=O)C2=CC(C(=O)[O-])=NN2C2=CC=CC=C2)CC1	REAL300004431872	0	50	0.0	-76.87	393.60	8.97	-67.90
CC1CC[NH+](CCNC(=O)CCC2=CC=CC=C2C(=O)[O-])CC1	REAL300004431873	0	49	0.0	-68.92	372.45	9.14	-59.78
CC1=CC(C(=O)NCC[NH+]2CCC(C)CC2)=CC(C)=C1OCC(=O)[O-]	REAL300004431874	0	53	0.0	-78.73	410.13	9.75	-68.98
CC1CC[NH+](CCNC(=O)CC2=CC=CC(C(=O)[O-])=C2)CC1	REAL300004431875	0	46	0.0	-83.20	359.70	8.59	-74.61
CC1CC[NH+](CCNC(=O)C2=CC=C(C(=O)[O-])C=C2F)CC1	REAL300004431876	0	43	0.0	-76.95	339.55	7.99	-68.96
CC1CC[NH+](CCNC(=O)CC2=CC=C(C(=O)[O-])C=C2)CC1	REAL300004431877	0	46	0.0	-86.26	359.70	8.60	-77.66
CC1=NC(C(=O)NCC[NH+]2CCC(C)CC2)=CC=C1C(=O)[O-]	REAL300004431878	0	45	0.0	-65.67	348.70	6.71	-58.96
CC1CC[NH+](CCNC(=O)C2=CC(Br)=CC(C(=O)[O-])=C2)CC1	REAL300004431879	0	43	0.0	-78.37	356.32	8.52	-69.85
CC1CC[NH+](CCNC(=O)C2=CC=CC(CC(=O)[O-])=C2)CC1	REAL300004431880	0	46	0.0	-78.42	357.67	8.72	-69.70
CC1CC[NH+](CCNC(=O)C2=CC=CC=C2C2=CC=CC=C2C(=O)[O-])CC1	REAL300004431881	0	53	0.0	-68.83	401.20	11.25	-57.58
CC1=COC(CC(=O)[O-])=C1C(=O)NCC[NH+]1CCC(C)CC1	REAL300004431882	0	46	0.0	-55.11	364.33	7.46	-47.65
CC1CC[NH+](CCNC(=O)CC2CCC(C(=O)[O-])CC2)CC1	REAL300004431883	0	52	0.0	-80.42	379.82	8.85	-71.57
CC1CC[NH+](CCNC(=O)C23CCC(C(=O)[O-])(CC2)C3)CC1	REAL300004431884	0	50	0.0	-83.69	369.59	8.35	-75.34
CC1CC[NH+](CCNC(=O)C23CCC(C(=O)[O-])(CC2)CC3)CC1	REAL300004431885	0	53	0.0	-78.23	379.07	8.87	-69.36
CC1CC[NH+](CCNC(=O)C2=CC=NC3=C(C(=O)[O-])C=NN32)CC1	REAL300004431886	0	45	0.0	-75.95	356.89	7.22	-68.73
CC1CC[NH+](CCNC(=O)C2=C(CC(=O)[O-])C3=CC=CC=C3N2)CC1	REAL300004431887	0	50	0.0	-80.95	387.18	8.63	-72.32
CC1CC[NH+](CCNC(=O)CC2CCCC3=CC=C(C(=O)[O-])C=C32)CC1	REAL300004431888	0	56	0.0	-73.39	413.94	10.82	-62.57
CC1CC[NH+](CCNC(=O)C2=CC=C(C=CC(=O)[O-])O2)CC1	REAL300004431889	0	44	0.0	-67.11	354.59	7.51	-59.60
CC1CC[NH+](CCNC(=O)C2(C(=O)[O-])CC3(CCC3)C2)CC1	REAL300004431890	0	50	0.0	-52.10	366.16	8.63	-43.47
CC1CC[NH+](CCNC(=O)C2=CC=C(OCC(=O)[O-])C=C2)CC1	REAL300004431891	0	47	0.0	-76.02	366.04	8.20	-67.82
CC1CC[NH+](CCNC(=O)C2CC(C(=O)[O-])=NN2C2=CC=CC=C2)CC1	REAL300004431892	0	52	0.0	-82.99	403.17	8.47	-74.52
CC1CC[NH+](CCNC(=O)C2=CC=C(CC(=O)[O-])C=C2)CC1	REAL300004431893	0	46	0.0	-72.69	357.21	8.69	-64.00
CC1CC[NH+](CCNC(=O)C2=CC=C(C=CC(=O)[O-])C=C2)CC1	REAL300004431894	0	47	0.0	-77.94	367.11	9.21	-68.73
CC1CC[NH+](CCNC(=O)C=CC2=CC(C(=O)[O-])=CO2)CC1	REAL300004431895	0	44	0.0	-75.97	354.10	7.36	-68.61
CC1CC[NH+](CCNC(=O)C2=CC=CC=C2CCC(=O)[O-])CC1	REAL300004431896	0	49	0.0	-78.77	370.02	9.45	-69.32
CC1CC[NH+](CCNC(=O)COCC2=C(C(=O)[O-])N=CO2)CC1	REAL300004431897	0	46	0.0	-83.36	367.81	3.66	-79.70
CC1CC[NH+](CCNC(=O)C=CC2=CC=C(C(=O)[O-])O2)CC1	REAL300004431898	0	44	0.0	-71.49	355.64	7.73	-63.76
CC1=CC=C(C(=O)NCC[NH+]2CCC(C)CC2)C=C1C(=O)[O-]	REAL300004431899	0	46	0.0	-84.75	351.02	8.45	-76.30
CC1=NC=C(C(=O)[O-])C=C1C(=O)NCC[NH+]1CCC(C)CC1	REAL300004431900	0	45	0.0	-62.03	346.93	6.82	-55.21
CC1CC[NH+](CCNC(=O)CCCN2C=CC(C(=O)[O-])=N2)CC1	REAL300004431901	0	49	0.0	-93.34	384.71	7.46	-85.88
CC1CC[NH+](CCNC(=O)[C@H]2CC[C@@H](CCC(=O)[O-])O2)CC1	REAL300004431902	0	50	0.0	-82.68	379.14	7.88	-74.80
CC1CC[NH+](CCNC(=O)CC[C@@H]2C[C@H](C(=O)[O-])CO2)CC1	REAL300004431903	0	50	0.0	-74.82	378.29	6.76	-68.06
CC1CC[NH+](CCNC(=O)[C@@H]2C3C=CC(CC3)[C@@H]2C(=O)[O-])CC1	REAL300004431904	0	51	0.0	-44.44	358.87	9.35	-35.09
CC1CC[NH+](CCNC(=O)CN2CCCC(C(=O)[O-])C2)CC1	REAL300004431905	1	51	0.0	-72.87	374.21	5.97	-66.90
CC1CC[NH+](CCNC(=O)C2(C(=O)[O-])CC2C2=CC=CC=C2)CC1	REAL300004431906	0	50	0.0	-48.69	375.03	9.75	-38.94
CC1CC[NH+](CCNC(=O)C2=C(CC(=O)[O-])C3=CC=CC=C3N2)CC1	REAL300004431907	0	50	0.0	-80.95	387.18	8.63	-72.32
CC1CC[NH+](CCNC(=O)CN2C=C(C(=O)[O-])C3=CC=CC=C32)CC1	REAL300004431908	0	50	0.0	-94.67	393.05	10.04	-84.63
CC1=CC=C(C(=O)[O-])C=C1C(=O)NCC[NH+]1CCC(C)CC1	REAL300004431909	0	46	0.0	-62.92	351.50	8.64	-54.28
CC1=C(C(=O)[O-])C=NC=C1C(=O)NCC[NH+]1CCC(C)CC1	REAL300004431910	0	45	0.0	-76.14	340.67	6.68	-69.46
CC1=CC(C(=O)[O-])=CC=C1C(=O)NCC[NH+]1CCC(C)CC1	REAL300004431911	0	46	0.0	-76.75	351.05	8.59	-68.16
CC1CC[NH+](CCNC(=O)C2=CC=C(C(=O)[O-])C=C2Cl)CC1	REAL300004431912	0	43	0.0	-75.46	347.51	8.43	-67.03
CC1CC[NH+](CCNC(=O)C2CC3(CC(C(=O)[O-])C3)C2)CC1	REAL300004431913	0	50	0.0	-77.46	376.43	8.81	-68.65
COC1=CC(C(=O)[O-])=NC(C(=O)NCC[NH+]2CCC(C)CC2)=C1	REAL300004431914	0	46	0.0	-58.83	362.88	5.52	-53.31
CC1CC[NH+](CCNC(=O)C2=CC=C(CCC(=O)[O-])C=C2)CC1	REAL300004431915	0	49	0.0	-75.36	378.61	9.50	-65.86
CC1CC[NH+](CCNC(=O)C2CC3(C2)C(C(=O)[O-])C3(F)F)CC1	REAL300004431916	0	47	0.0	-74.20	369.11	8.41	-65.79
CC1=C(C(=O)NCC[NH+]2CCC(C)CC2)C=C(C(=O)[O-])S1	REAL300004431917	0	43	0.0	-64.22	344.28	7.75	-56.47
CC1CC[NH+](CCNC(=O)C2=CC3=C(SC(C(=O)[O-])=C3)S2)CC1	REAL300004431918	0	43	0.0	-77.22	364.84	8.50	-68.72
COC1=CC(C(=O)[O-])=C(Cl)C(C(=O)NCC[NH+]2CCC(C)CC2)=C1	REAL300004431919	0	47	0.0	-78.62	372.74	7.59	-71.03
CC1=C(C(=O)[O-])C=CC(F)=C1C(=O)NCC[NH+]1CCC(C)CC1	REAL300004431920	0	46	0.0	-65.76	358.96	8.21	-57.55
CC1CC[NH+](CCNC(=O)C2=CC3=C(C(=O)[O-])C=CC=C3S2)CC1	REAL300004431921	0	46	0.0	-82.94	370.20	9.20	-73.74
CC1CC[NH+](CCNC(=O)CCC2=CC=CN=C2C(=O)[O-])CC1	REAL300004431922	0	48	0.0	-74.02	368.59	7.38	-66.64
CC1CC[NH+](CCNC(=O)/C=C/C2=CC=C(C(=O)[O-])C=C2)CC1	REAL300004431923	0	47	0.0	-79.88	370.00	9.15	-70.73
CC1CC[NH+](CCNC(=O)C2(C(=O)[O-])CC3(CCC3)C2)CC1	REAL300004431924	0	50	0.0	-52.10	366.16	8.63	-43.47
CC1CC[NH+](CCNC(=O)C2=CC3=C(N2)C(C(=O)[O-])=CS3)CC1	REAL300004431925	0	44	0.0	-65.74	360.20	6.92	-58.82
CC1CC[NH+](CCNC(=O)C2=CC3=C(C=C(C(=O)[O-])S3)N2)CC1	REAL300004431926	0	44	0.0	-78.24	360.39	7.07	-71.17
CC1CC[NH+](CCNC(=O)C2=CC3=C(N2)C(C(=O)[O-])=CO3)CC1	REAL300004431927	0	44	0.0	-67.80	351.55	6.07	-61.73
CC1=C(C(=O)[O-])C=CC=C1C(=O)NCC[NH+]1CCC(C)CC1	REAL300004431928	0	46	0.0	-82.81	345.18	8.47	-74.34
CC1CC[NH+](CCNC(=O)C=CC2=CC=C(C(=O)[O-])N=C2)CC1	REAL300004431929	0	46	0.0	-81.32	365.32	7.34	-73.98
CC1CC[NH+](CCNC(=O)[C@@H]2[C@H]3CC[C@H](O3)[C@@H]2C(=O)[O-])CC1	REAL300004431930	0	48	0.0	-61.88	355.53	6.30	-55.58
CC1CC[NH+](CCNC(=O)C2=CC=CC3=C(C(=O)[O-])C=CC=C23)CC1	REAL300004431931	0	49	0.0	-83.74	371.03	9.98	-73.76
CC1=CC(C(=O)[O-])=CC=C1CC(=O)NCC[NH+]1CCC(C)CC1	REAL300004431932	0	49	0.0	-87.86	376.41	9.06	-78.80
CC1CC[NH+](CCNC(=O)CC2=CC(C(=O)[O-])=CS2)CC1	REAL300004431933	0	43	0.0	-82.74	351.25	7.74	-75.00
CC1CC[NH+](CCNC(=O)CC2=CC=C(C(=O)[O-])C(F)=C2)CC1	REAL300004431934	0	46	0.0	-89.43	364.24	8.63	-80.80
CC1CC[NH+](CCNC(=O)C2=C3CCCCC3=C(C(=O)[O-])S2)CC1	REAL300004431935	0	50	0.0	-68.74	384.03	9.45	-59.29
CC1CC[NH+](CCNC(=O)C23CCC(C(=O)[O-])(CC2)CC3)CC1	REAL300004431936	0	53	0.0	-78.23	379.07	8.87	-69.36
CC1CCC[N@H+](CCNC(=O)C2=CC=CC(OCC(=O)[O-])=C2)C1	REAL300004431937	0	47	0.0	-81.49	359.83	8.22	-73.27
CC1CCC[N@@H+](CCNC(=O)C2=CC=CC(OCC(=O)[O-])=C2)C1	REAL300004431937	1	47	0.0	-81.85	366.57	8.21	-73.64
CC(SC1=CC=CC=C1C(=O)NCC[N@@H+]1CCCC(C)C1)C(=O)[O-]	REAL300004431938	0	50	0.0	-80.11	381.60	9.70	-70.41
CC(SC1=CC=CC=C1C(=O)NCC[N@H+]1CCCC(C)C1)C(=O)[O-]	REAL300004431938	1	50	0.0	-79.01	383.62	9.79	-69.22
CCOC1=CC(C(=O)NCC[N@@H+]2CCCC(C)C2)=CC=C1OCC(=O)[O-]	REAL300004431939	0	54	0.0	-81.19	417.57	8.88	-72.31
CCOC1=CC(C(=O)NCC[N@H+]2CCCC(C)C2)=CC=C1OCC(=O)[O-]	REAL300004431939	1	54	0.0	-80.73	410.82	8.91	-71.82
CC1CCC[N@H+](CCNC(=O)CCC2=CC=C(C(=O)[O-])C=C2)C1	REAL300004431940	0	49	0.0	-78.75	374.81	9.44	-69.31
CC1CCC[N@@H+](CCNC(=O)CCC2=CC=C(C(=O)[O-])C=C2)C1	REAL300004431940	1	49	0.0	-79.20	381.56	9.42	-69.78
CC1CCC[N@H+](CCNC(=O)C=CC2=CC=C(C(=O)[O-])C=C2)C1	REAL300004431941	0	47	0.0	-78.78	363.27	9.15	-69.63
CC1CCC[N@@H+](CCNC(=O)C=CC2=CC=C(C(=O)[O-])C=C2)C1	REAL300004431941	1	47	0.0	-79.32	370.01	9.13	-70.19
CC1CCC[N@H+](CCNC(=O)CNS(=O)(=O)C2=CC=C(C(=O)[O-])C=C2)C1	REAL300004431942	0	51	0.0	-77.45	407.48	4.33	-73.12
CC1CCC[N@@H+](CCNC(=O)CNS(=O)(=O)C2=CC=C(C(=O)[O-])C=C2)C1	REAL300004431942	1	51	0.0	-77.52	407.49	4.33	-73.19
CC1CCC[N@H+](CCNC(=O)C2=CC(C(=O)[O-])=CC([N+](=O)[O-])=C2)C1	REAL300004431943	0	45	0.0	-61.34	356.91	8.62	-52.72
CC1CCC[N@@H+](CCNC(=O)C2=CC(C(=O)[O-])=CC([N+](=O)[O-])=C2)C1	REAL300004431943	1	45	0.0	-62.03	363.66	8.60	-53.43
CC1CCC[N@H+](CCNC(=O)C2=CC(C(=O)[O-])=CC([N+](=O)[O-])=C2)C1	REAL300004431944	0	45	0.0	-61.34	356.91	8.62	-52.72
CC1CCC[N@@H+](CCNC(=O)C2=CC(C(=O)[O-])=CC([N+](=O)[O-])=C2)C1	REAL300004431944	1	45	0.0	-62.03	363.66	8.60	-53.43
CC1=C(C(=O)[O-])C=NN1C1=CC=C(C(=O)NCC[N@H+]2CCCC(C)C2)C=C1	REAL300004431945	0	53	0.0	-82.07	410.42	9.48	-72.59
CC1=C(C(=O)[O-])C=NN1C1=CC=C(C(=O)NCC[N@@H+]2CCCC(C)C2)C=C1	REAL300004431945	1	53	0.0	-81.62	403.73	9.51	-72.11
CC1CCC[N@H+](CCNC(=O)C2=CC(C(=O)[O-])=NN2C2=CC=CC=C2)C1	REAL300004431946	0	50	0.0	-88.14	386.36	9.55	-78.59
CC1CCC[N@@H+](CCNC(=O)C2=CC(C(=O)[O-])=NN2C2=CC=CC=C2)C1	REAL300004431946	1	50	0.0	-75.66	386.74	8.96	-66.70
CC1CCC[N@H+](CCNC(=O)CCC2=CC=CC=C2C(=O)[O-])C1	REAL300004431947	0	49	0.0	-67.67	366.18	9.17	-58.50
CC1CCC[N@@H+](CCNC(=O)CCC2=CC=CC=C2C(=O)[O-])C1	REAL300004431947	1	49	0.0	-67.27	365.87	9.17	-58.10
CC1=CC(C(=O)NCC[N@H+]2CCCC(C)C2)=CC(C)=C1OCC(=O)[O-]	REAL300004431948	0	53	0.0	-77.63	401.53	9.68	-67.95
CC1=CC(C(=O)NCC[N@@H+]2CCCC(C)C2)=CC(C)=C1OCC(=O)[O-]	REAL300004431948	1	53	0.0	-77.62	401.55	9.68	-67.94
CC1CCC[N@H+](CCNC(=O)CC2=CC=CC(C(=O)[O-])=C2)C1	REAL300004431949	0	46	0.0	-82.39	360.17	8.60	-73.79
CC1CCC[N@@H+](CCNC(=O)CC2=CC=CC(C(=O)[O-])=C2)C1	REAL300004431949	1	46	0.0	-82.41	360.16	8.60	-73.81
CC1CCC[N@H+](CCNC(=O)C2=CC=C(C(=O)[O-])C=C2F)C1	REAL300004431950	0	43	0.0	-75.76	333.28	8.03	-67.73
CC1CCC[N@@H+](CCNC(=O)C2=CC=C(C(=O)[O-])C=C2F)C1	REAL300004431950	1	43	0.0	-75.75	333.28	8.03	-67.72
CC1CCC[N@H+](CCNC(=O)CC2=CC=C(C(=O)[O-])C=C2)C1	REAL300004431951	0	46	0.0	-85.50	360.17	8.63	-76.87
CC1CCC[N@@H+](CCNC(=O)CC2=CC=C(C(=O)[O-])C=C2)C1	REAL300004431951	1	46	0.0	-85.47	360.16	8.62	-76.85
CC1=NC(C(=O)NCC[N@H+]2CCCC(C)C2)=CC=C1C(=O)[O-]	REAL300004431952	0	45	0.0	-65.01	349.15	6.72	-58.29
CC1=NC(C(=O)NCC[N@@H+]2CCCC(C)C2)=CC=C1C(=O)[O-]	REAL300004431952	1	45	0.0	-64.97	349.16	6.72	-58.25
CC1CCC[N@H+](CCNC(=O)C2=CC(Br)=CC(C(=O)[O-])=C2)C1	REAL300004431953	0	43	0.0	-77.17	350.03	8.55	-68.62
CC1CCC[N@@H+](CCNC(=O)C2=CC(Br)=CC(C(=O)[O-])=C2)C1	REAL300004431953	1	43	0.0	-77.58	356.78	8.54	-69.04
CC1CCC[N@H+](CCNC(=O)C2=CC=CC(CC(=O)[O-])=C2)C1	REAL300004431954	0	46	0.0	-77.40	350.94	8.71	-68.69
CC1CCC[N@@H+](CCNC(=O)C2=CC=CC(CC(=O)[O-])=C2)C1	REAL300004431954	1	46	0.0	-77.67	357.67	8.70	-68.97
CC1CCC[N@H+](CCNC(=O)C2=CC=CC=C2C2=CC=CC=C2C(=O)[O-])C1	REAL300004431955	0	53	0.0	-68.01	394.91	11.28	-56.73
CC1CCC[N@@H+](CCNC(=O)C2=CC=CC=C2C2=CC=CC=C2C(=O)[O-])C1	REAL300004431955	1	53	0.0	-67.56	394.81	11.33	-56.23
CC1=COC(CC(=O)[O-])=C1C(=O)NCC[N@H+]1CCCC(C)C1	REAL300004431956	0	46	0.0	-72.17	358.06	7.49	-64.68
CC1=COC(CC(=O)[O-])=C1C(=O)NCC[N@@H+]1CCCC(C)C1	REAL300004431956	1	46	0.0	-54.72	364.79	7.48	-47.24
CC1CCC[N@H+](CCNC(=O)CC2CCC(C(=O)[O-])CC2)C1	REAL300004431957	0	52	0.0	-68.54	371.95	8.61	-59.93
CC1CCC[N@@H+](CCNC(=O)CC2CCC(C(=O)[O-])CC2)C1	REAL300004431957	1	52	0.0	-79.62	380.28	8.87	-70.75
CC1CCC[N@H+](CCNC(=O)C23CCC(C(=O)[O-])(CC2)C3)C1	REAL300004431958	0	50	0.0	-82.55	362.71	8.33	-74.22
CC1CCC[N@@H+](CCNC(=O)C23CCC(C(=O)[O-])(CC2)C3)C1	REAL300004431958	1	50	0.0	-70.31	369.33	8.33	-61.98
CC1CCC[N@H+](CCNC(=O)C23CCC(C(=O)[O-])(CC2)CC3)C1	REAL300004431959	0	53	0.0	-77.10	372.30	8.85	-68.25
CC1CCC[N@@H+](CCNC(=O)C23CCC(C(=O)[O-])(CC2)CC3)C1	REAL300004431959	1	53	0.0	-77.61	379.06	8.84	-68.77
CC1CCC[N@H+](CCNC(=O)C2=CC=NC3=C(C(=O)[O-])C=NN32)C1	REAL300004431960	0	45	0.0	-74.55	350.62	7.25	-67.30
CC1CCC[N@@H+](CCNC(=O)C2=CC=NC3=C(C(=O)[O-])C=NN32)C1	REAL300004431960	1	45	0.0	-74.50	350.62	7.25	-67.25
CC1CCC[N@H+](CCNC(=O)C2=C(CC(=O)[O-])C3=CC=CC=C3N2)C1	REAL300004431961	0	50	0.0	-79.94	380.91	8.66	-71.28
CC1CCC[N@@H+](CCNC(=O)C2=C(CC(=O)[O-])C3=CC=CC=C3N2)C1	REAL300004431961	1	50	0.0	-79.72	380.91	8.66	-71.06
CC1CCC[N@H+](CCNC(=O)CC2CCCC3=CC=C(C(=O)[O-])C=C32)C1	REAL300004431962	0	56	0.0	-72.76	414.38	10.83	-61.93
CC1CCC[N@@H+](CCNC(=O)CC2CCCC3=CC=C(C(=O)[O-])C=C32)C1	REAL300004431962	1	56	0.0	-72.11	407.71	10.85	-61.26
CC1CCC[N@H+](CCNC(=O)C2=CC=C(C=CC(=O)[O-])O2)C1	REAL300004431963	0	44	0.0	-66.51	355.04	7.52	-58.99
CC1CCC[N@@H+](CCNC(=O)C2=CC=C(C=CC(=O)[O-])O2)C1	REAL300004431963	1	44	0.0	-66.50	355.05	7.52	-58.98
CC1CCC[N@H+](CCNC(=O)C2(C(=O)[O-])CC3(CCC3)C2)C1	REAL300004431964	0	50	0.0	-50.46	359.66	8.66	-41.80
CC1CCC[N@@H+](CCNC(=O)C2(C(=O)[O-])CC3(CCC3)C2)C1	REAL300004431964	1	50	0.0	-52.75	369.01	8.71	-44.04
CC1CCC[N@H+](CCNC(=O)C2=CC=C(OCC(=O)[O-])C=C2)C1	REAL300004431965	0	47	0.0	-75.38	366.48	8.21	-67.17
CC1CCC[N@@H+](CCNC(=O)C2=CC=C(OCC(=O)[O-])C=C2)C1	REAL300004431965	1	47	0.0	-74.92	359.76	8.24	-66.68
CC1CCC[N@H+](CCNC(=O)C2CC(C(=O)[O-])=NN2C2=CC=CC=C2)C1	REAL300004431966	0	52	0.0	-82.03	403.41	8.50	-73.53
CC1CCC[N@@H+](CCNC(=O)C2CC(C(=O)[O-])=NN2C2=CC=CC=C2)C1	REAL300004431966	1	52	0.0	-82.35	397.12	8.53	-73.82
CC1CCC[N@H+](CCNC(=O)C2=CC=C(CC(=O)[O-])C=C2)C1	REAL300004431967	0	46	0.0	-72.03	357.66	8.71	-63.32
CC1CCC[N@@H+](CCNC(=O)C2=CC=C(CC(=O)[O-])C=C2)C1	REAL300004431967	1	46	0.0	-71.57	350.94	8.72	-62.85
CC1CCC[N@H+](CCNC(=O)C2=CC=C(C=CC(=O)[O-])C=C2)C1	REAL300004431968	0	47	0.0	-77.31	367.55	9.23	-68.08
CC1CCC[N@@H+](CCNC(=O)C2=CC=C(C=CC(=O)[O-])C=C2)C1	REAL300004431968	1	47	0.0	-76.79	360.83	9.23	-67.56
CC1CCC[N@H+](CCNC(=O)C=CC2=CC(C(=O)[O-])=CO2)C1	REAL300004431969	0	44	0.0	-74.93	347.83	7.39	-67.54
CC1CCC[N@@H+](CCNC(=O)C=CC2=CC(C(=O)[O-])=CO2)C1	REAL300004431969	1	44	0.0	-75.29	354.55	7.38	-67.91
CC1CCC[N@H+](CCNC(=O)C2=CC=CC=C2CCC(=O)[O-])C1	REAL300004431970	0	49	0.0	-77.80	363.75	9.47	-68.33
CC1CCC[N@@H+](CCNC(=O)C2=CC=CC=C2CCC(=O)[O-])C1	REAL300004431970	1	49	0.0	-77.78	363.78	9.47	-68.31
CC1CCC[N@H+](CCNC(=O)COCC2=C(C(=O)[O-])N=CO2)C1	REAL300004431971	0	46	0.0	-82.31	361.53	3.70	-78.61
CC1CCC[N@@H+](CCNC(=O)COCC2=C(C(=O)[O-])N=CO2)C1	REAL300004431971	1	46	0.0	-82.58	368.28	3.68	-78.90
CC1CCC[N@H+](CCNC(=O)C=CC2=CC=C(C(=O)[O-])O2)C1	REAL300004431972	0	44	0.0	-70.31	349.35	7.77	-62.54
CC1CCC[N@@H+](CCNC(=O)C=CC2=CC=C(C(=O)[O-])O2)C1	REAL300004431972	1	44	0.0	-70.88	356.10	7.75	-63.13
CC1=CC=C(C(=O)NCC[N@H+]2CCCC(C)C2)C=C1C(=O)[O-]	REAL300004431973	0	46	0.0	-83.63	344.74	8.49	-75.14
CC1=CC=C(C(=O)NCC[N@@H+]2CCCC(C)C2)C=C1C(=O)[O-]	REAL300004431973	1	46	0.0	-85.76	355.56	8.56	-77.20
CC1=NC=C(C(=O)[O-])C=C1C(=O)NCC[N@H+]1CCCC(C)C1	REAL300004431974	0	45	0.0	-60.79	340.22	6.82	-53.97
CC1=NC=C(C(=O)[O-])C=C1C(=O)NCC[N@@H+]1CCCC(C)C1	REAL300004431974	1	45	0.0	-60.80	340.22	6.81	-53.99
CC1CCC[N@H+](CCNC(=O)CCCN2C=CC(C(=O)[O-])=N2)C1	REAL300004431975	0	49	0.0	-92.59	385.19	7.47	-85.12
CC1CCC[N@@H+](CCNC(=O)CCCN2C=CC(C(=O)[O-])=N2)C1	REAL300004431975	1	49	0.0	-92.49	378.47	7.49	-85.00
CC1CCC[N@H+](CCNC(=O)[C@H]2CC[C@@H](CCC(=O)[O-])O2)C1	REAL300004431976	0	50	0.0	-81.27	372.58	7.91	-73.36
CC1CCC[N@@H+](CCNC(=O)[C@H]2CC[C@@H](CCC(=O)[O-])O2)C1	REAL300004431976	1	50	0.0	-81.31	372.56	7.91	-73.40
CC1CCC[N@H+](CCNC(=O)CC[C@@H]2C[C@H](C(=O)[O-])CO2)C1	REAL300004431977	0	50	0.0	-74.03	378.21	6.75	-67.28
CC1CCC[N@@H+](CCNC(=O)CC[C@@H]2C[C@H](C(=O)[O-])CO2)C1	REAL300004431977	1	50	0.0	-72.51	370.91	6.77	-65.74
CC1CCC[N@H+](CCNC(=O)[C@@H]2C3C=CC(CC3)[C@@H]2C(=O)[O-])C1	REAL300004431978	0	51	0.0	-56.19	360.21	9.02	-47.17
CC1CCC[N@@H+](CCNC(=O)[C@@H]2C3C=CC(CC3)[C@@H]2C(=O)[O-])C1	REAL300004431978	1	51	0.0	-42.84	358.98	9.31	-33.53
CC1CCC[N@H+](CCNC(=O)CN2CCCC(C(=O)[O-])C2)C1	REAL300004431979	1	51	0.0	-72.52	375.37	6.00	-66.52
CC1CCC[N@@H+](CCNC(=O)CN2CCCC(C(=O)[O-])C2)C1	REAL300004431979	1	51	0.0	-73.05	375.81	6.02	-67.03
CC1CCC[N@H+](CCNC(=O)C2(C(=O)[O-])CC2C2=CC=CC=C2)C1	REAL300004431980	0	50	0.0	-53.10	386.52	10.00	-43.10
CC1CCC[N@@H+](CCNC(=O)C2(C(=O)[O-])CC2C2=CC=CC=C2)C1	REAL300004431980	1	50	0.0	-50.72	377.78	9.80	-40.92
CC1CCC[N@H+](CCNC(=O)C2=C(CC(=O)[O-])C3=CC=CC=C3N2)C1	REAL300004431981	0	50	0.0	-79.94	380.91	8.66	-71.28
CC1CCC[N@@H+](CCNC(=O)C2=C(CC(=O)[O-])C3=CC=CC=C3N2)C1	REAL300004431981	1	50	0.0	-79.72	380.91	8.66	-71.06
CC1CCC[N@H+](CCNC(=O)CN2C=C(C(=O)[O-])C3=CC=CC=C32)C1	REAL300004431982	0	50	0.0	-93.45	386.78	10.07	-83.38
CC1CCC[N@@H+](CCNC(=O)CN2C=C(C(=O)[O-])C3=CC=CC=C32)C1	REAL300004431982	1	50	0.0	-93.97	393.50	10.06	-83.91
CC1=CC=C(C(=O)[O-])C=C1C(=O)NCC[N@H+]1CCCC(C)C1	REAL300004431983	0	46	0.0	-61.58	344.77	8.63	-52.95
CC1=CC=C(C(=O)[O-])C=C1C(=O)NCC[N@@H+]1CCCC(C)C1	REAL300004431983	1	46	0.0	-61.65	344.80	8.63	-53.02
CC1=C(C(=O)[O-])C=NC=C1C(=O)NCC[N@H+]1CCCC(C)C1	REAL300004431984	0	45	0.0	-75.37	341.14	6.70	-68.67
CC1=C(C(=O)[O-])C=NC=C1C(=O)NCC[N@@H+]1CCCC(C)C1	REAL300004431984	1	45	0.0	-74.98	334.38	6.71	-68.27
CC1=CC(C(=O)[O-])=CC=C1C(=O)NCC[N@H+]1CCCC(C)C1	REAL300004431985	0	46	0.0	-75.50	344.80	8.63	-66.87
CC1=CC(C(=O)[O-])=CC=C1C(=O)NCC[N@@H+]1CCCC(C)C1	REAL300004431985	1	46	0.0	-75.56	344.80	8.63	-66.93
CC1CCC[N@H+](CCNC(=O)C2=CC=C(C(=O)[O-])C=C2Cl)C1	REAL300004431986	0	43	0.0	-74.23	341.24	8.46	-65.77
CC1CCC[N@@H+](CCNC(=O)C2=CC=C(C(=O)[O-])C=C2Cl)C1	REAL300004431986	1	43	0.0	-74.27	341.24	8.46	-65.81
CC1CCC[N@H+](CCNC(=O)C2CC3(CC(C(=O)[O-])C3)C2)C1	REAL300004431987	0	50	0.0	-75.22	376.10	8.79	-66.43
CC1CCC[N@@H+](CCNC(=O)C2CC3(CC(C(=O)[O-])C3)C2)C1	REAL300004431987	1	50	0.0	-76.40	369.68	8.80	-67.60
COC1=CC(C(=O)[O-])=NC(C(=O)NCC[N@@H+]2CCCC(C)C2)=C1	REAL300004431988	0	46	0.0	-57.61	356.60	5.54	-52.07
COC1=CC(C(=O)[O-])=NC(C(=O)NCC[N@H+]2CCCC(C)C2)=C1	REAL300004431988	1	46	0.0	-57.55	356.61	5.54	-52.01
CC1CCC[N@H+](CCNC(=O)C2=CC=C(CCC(=O)[O-])C=C2)C1	REAL300004431989	0	49	0.0	-74.67	379.06	9.51	-65.16
CC1CCC[N@@H+](CCNC(=O)C2=CC=C(CCC(=O)[O-])C=C2)C1	REAL300004431989	1	49	0.0	-74.21	372.34	9.53	-64.68
CC1CCC[N@H+](CCNC(=O)C2CC3(C2)C(C(=O)[O-])C3(F)F)C1	REAL300004431990	0	47	0.0	-64.29	362.43	8.42	-55.87
CC1CCC[N@@H+](CCNC(=O)C2CC3(C2)C(C(=O)[O-])C3(F)F)C1	REAL300004431990	1	47	0.0	-66.06	369.18	8.41	-57.65
CC1=C(C(=O)NCC[N@H+]2CCCC(C)C2)C=C(C(=O)[O-])S1	REAL300004431991	0	43	0.0	-63.63	344.73	7.77	-55.86
CC1=C(C(=O)NCC[N@@H+]2CCCC(C)C2)C=C(C(=O)[O-])S1	REAL300004431991	1	43	0.0	-62.98	338.02	7.79	-55.19
CC1CCC[N@H+](CCNC(=O)C2=CC3=C(SC(C(=O)[O-])=C3)S2)C1	REAL300004431992	0	43	0.0	-76.06	358.57	8.53	-67.53
CC1CCC[N@@H+](CCNC(=O)C2=CC3=C(SC(C(=O)[O-])=C3)S2)C1	REAL300004431992	1	43	0.0	-76.14	358.57	8.53	-67.61
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CC(C)[N@@H+](C)CCCNC(=O)C12CCC(C(=O)[O-])(CC1)CC2	REAL300004432026	1	52	0.0	-76.36	372.49	8.34	-68.02
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O=C([O-])C1=CC=C(C(=O)NCCC[NH+]2CCC(O)CC2)C(Cl)=C1	REAL300004432142	0	44	0.0	-78.80	359.71	5.29	-73.51
O=C([O-])C1CC2(C1)CC(C(=O)NCCC[NH+]1CCC(O)CC1)C2	REAL300004432143	0	51	0.0	-81.36	387.70	5.60	-75.76
COC1=CC(C(=O)[O-])=NC(C(=O)NCCC[NH+]2CCC(O)CC2)=C1	REAL300004432144	0	47	0.0	-64.66	375.07	2.37	-62.29
CN1C(C(=O)[O-])=CC=C1C(=O)NCCC[NH+]1CCC(O)CC1	REAL300004432145	0	45	0.0	-80.13	349.85	4.00	-76.13
O=C([O-])CCC1=CC=C(C(=O)NCCC[NH+]2CCC(O)CC2)C=C1	REAL300004432146	0	50	0.0	-79.08	390.35	6.33	-72.75
CC1=NNC(C(=O)NCCC[NH+]2CCC(O)CC2)=C1C(=O)[O-]	REAL300004432147	0	44	0.0	-81.86	342.78	2.59	-79.27
O=C([O-])C1C(F)(F)C12CC(C(=O)NCCC[NH+]1CCC(O)CC1)C2	REAL300004432148	0	48	0.0	-78.38	381.30	5.27	-73.11
O=C([O-])C1=NC(C(=O)NCCC[NH+]2CCC(O)CC2)=CS1	REAL300004432149	0	40	0.0	-64.79	336.90	1.93	-62.86
CC1=C(C(=O)NCCC[NH+]2CCC(O)CC2)C=C(C(=O)[O-])S1	REAL300004432150	0	44	0.0	-69.49	356.48	4.62	-64.87
O=C([O-])C1=CC2=C(S1)SC(C(=O)NCCC[NH+]1CCC(O)CC1)=C2	REAL300004432151	0	44	0.0	-80.74	377.04	5.36	-75.38
COC1=CC(C(=O)[O-])=C(Cl)C(C(=O)NCCC[NH+]2CCC(O)CC2)=C1	REAL300004432152	0	48	0.0	-82.55	384.93	4.46	-78.09
CC1=C(C(=O)[O-])C=CC(F)=C1C(=O)NCCC[NH+]1CCC(O)CC1	REAL300004432153	0	47	0.0	-72.27	375.01	5.19	-67.08
O=C([O-])C1=C2C=C(C(=O)NCCC[NH+]3CCC(O)CC3)SC2=CC=C1	REAL300004432154	0	47	0.0	-88.00	382.39	6.06	-81.94
O=C([O-])C1=NC=CC=C1CCC(=O)NCCC[NH+]1CCC(O)CC1	REAL300004432155	0	49	0.0	-80.35	380.79	4.24	-76.11
O=C([O-])C12CC(C(=O)NCCC[NH+]3CCC(O)CC3)(C1)OC2	REAL300004432156	0	46	0.0	-73.33	357.08	2.30	-71.03
O=C([O-])C1=CC=C(/C=C/C(=O)NCCC[NH+]2CCC(O)CC2)C=C1	REAL300004432157	0	48	0.0	-83.42	381.75	5.98	-77.44
O=C([O-])C1(C(=O)NCCC[NH+]2CCC(O)CC2)CC2(CCC2)C1	REAL300004432158	0	51	0.0	-59.97	377.90	5.45	-54.52
CN1N=CC(C(=O)[O-])=C1C(=O)NCCC[NH+]1CCC(O)CC1	REAL300004432159	0	44	0.0	-76.52	353.20	2.20	-74.32
O=C([O-])C1=CSC2=C1NC(C(=O)NCCC[NH+]1CCC(O)CC1)=C2	REAL300004432160	0	45	0.0	-70.81	372.39	3.80	-67.01
O=C([O-])C1=CC2=C(C=C(C(=O)NCCC[NH+]3CCC(O)CC3)N2)S1	REAL300004432161	0	45	0.0	-81.46	372.58	3.93	-77.53
O=C([O-])C1=COC2=C1NC(C(=O)NCCC[NH+]1CCC(O)CC1)=C2	REAL300004432162	0	45	0.0	-72.03	363.75	2.94	-69.09
CC1=C(C(=O)[O-])C=CC=C1C(=O)NCCC[NH+]1CCC(O)CC1	REAL300004432163	0	47	0.0	-86.53	357.37	5.33	-81.20
O=C([O-])C1=CC=C(C=CC(=O)NCCC[NH+]2CCC(O)CC2)C=N1	REAL300004432164	0	47	0.0	-84.67	377.52	4.20	-80.47
O=C([O-])C1=CSC(C(=O)NCCC[NH+]2CCC(O)CC2)=C1	REAL300004432165	0	41	0.0	-84.28	340.44	3.79	-80.49
O=C([O-])[C@H]1[C@@H]2CC[C@@H](O2)[C@H]1C(=O)NCCC[NH+]1CCC(O)CC1	REAL300004432166	0	49	0.0	-72.25	367.46	3.15	-69.10
O=C([O-])C1=CC=CC2=C(C(=O)NCCC[NH+]3CCC(O)CC3)C=CC=C12	REAL300004432167	0	50	0.0	-86.56	383.22	6.85	-79.71
CC(C)[C@]1(C(=O)NCCC[NH+]2CCC(O)CC2)C[C@H]1C(=O)[O-]	REAL300004432168	0	50	0.0	-66.19	376.73	4.97	-61.22
CC1=CC(C(=O)[O-])=CC=C1CC(=O)NCCC[NH+]1CCC(O)CC1	REAL300004432169	0	50	0.0	-91.20	388.15	5.89	-85.31
O=C([O-])C1=CSC(CC(=O)NCCC[NH+]2CCC(O)CC2)=C1	REAL300004432170	0	44	0.0	-86.76	363.44	4.60	-82.16
O=C([O-])C1=CC=C(CC(=O)NCCC[NH+]2CCC(O)CC2)C=C1F	REAL300004432171	0	47	0.0	-92.59	376.44	5.49	-87.10
O=C([O-])C1=C2CCCCC2=C(C(=O)NCCC[NH+]2CCC(O)CC2)S1	REAL300004432172	0	51	0.0	-73.15	396.23	6.32	-66.83
O=C([O-])C12CCC(C(=O)NCCC[NH+]3CCC(O)CC3)(CC1)CC2	REAL300004432173	0	54	0.0	-81.33	390.81	5.69	-75.64
CC[NH+]1CCN(CCNC(=O)C2=CC=C(C(=O)[O-])C=C2)CC1	REAL300004432174	0	45	0.0	-73.64	348.74	5.55	-68.09
CC[NH+]1CCN(CCNC(=O)C2=CC=CC(OCC(=O)[O-])=C2)CC1	REAL300004432175	0	49	0.0	-79.92	379.82	5.81	-74.11
CC[NH+]1CCN(CCNC(=O)C2=CC=CC(C(=O)[O-])=C2)CC1	REAL300004432176	0	45	0.0	-82.04	348.09	5.41	-76.63
CC[NH+]1CCN(CCNC(=O)C2=CC=C(C(=O)[O-])S2)CC1	REAL300004432177	0	42	0.0	-67.70	343.54	4.75	-62.95
CC[NH+]1CCN(CCNC(=O)C2=CC=CC(C(=O)[O-])=N2)CC1	REAL300004432178	0	44	0.0	-65.22	346.20	3.69	-61.53
CC[NH+]1CCN(CCNC(=O)C2=CC=CC=C2SC(C)C(=O)[O-])CC1	REAL300004432179	0	52	0.0	-79.07	400.83	7.17	-71.90
CCOC1=CC(C(=O)NCCN2CC[NH+](CC)CC2)=CC=C1OCC(=O)[O-]	REAL300004432180	0	56	0.0	-78.11	430.15	6.37	-71.74
CC[NH+]1CCN(CCNC(=O)CCC2=CC=C(C(=O)[O-])C=C2)CC1	REAL300004432181	0	51	0.0	-77.93	394.81	7.03	-70.90
CC[NH+]1CCN(CCNC(=O)C2=CC=NC(C(=O)[O-])=C2)CC1	REAL300004432182	0	44	0.0	-84.01	344.17	3.65	-80.36
CC[NH+]1CCN(CCNC(=O)C=CC2=CC=C(C(=O)[O-])C=C2)CC1	REAL300004432183	0	49	0.0	-77.38	383.26	6.73	-70.65
CC[NH+]1CCN(CCNC(=O)CNS(=O)(=O)C2=CC=C(C(=O)[O-])C=C2)CC1	REAL300004432184	0	53	0.0	-76.52	427.47	1.92	-74.60
CC[NH+]1CCN(CCNC(=O)C2=CC(C(=O)[O-])=CC([N+](=O)[O-])=C2)CC1	REAL300004432185	0	47	0.0	-72.34	376.24	6.07	-66.27
CC[NH+]1CCN(CCNC(=O)C2=CC(C(=O)[O-])=CC([N+](=O)[O-])=C2)CC1	REAL300004432186	0	47	0.0	-72.34	376.24	6.07	-66.27
CC[NH+]1CCN(CCNC(=O)C2=CC=C(N3N=CC(C(=O)[O-])=C3C)C=C2)CC1	REAL300004432187	0	55	0.0	-78.32	423.73	7.10	-71.22
CC[NH+]1CCN(CCNC(=O)C2=CC(C(=O)[O-])=NN2C2=CC=CC=C2)CC1	REAL300004432188	0	52	0.0	-76.37	406.21	6.43	-69.94
CC[NH+]1CCN(CCNC(=O)CCC2=CC=CC=C2C(=O)[O-])CC1	REAL300004432189	0	51	0.0	-71.81	386.16	6.76	-65.05
CC[NH+]1CCN(CCNC(=O)C2=CC(C)=C(OCC(=O)[O-])C(C)=C2)CC1	REAL300004432190	0	55	0.0	-74.97	423.18	7.24	-67.73
CC[NH+]1CCN(CCNC(=O)CC2=CC=CC(C(=O)[O-])=C2)CC1	REAL300004432191	0	48	0.0	-82.23	372.75	6.08	-76.15
CC[NH+]1CCN(CCNC(=O)C2CCCC(C(=O)[O-])C2)CC1	REAL300004432192	0	51	0.0	-81.64	368.85	5.66	-75.98
CC[NH+]1CCN(CCNC(=O)C2=CC=C(C(=O)[O-])N=C2)CC1	REAL300004432193	0	44	0.0	-73.38	343.96	3.63	-69.75
CC[NH+]1CCN(CCNC(=O)C2=CC=C(C(=O)[O-])C=N2)CC1	REAL300004432194	0	44	0.0	-65.27	346.15	3.81	-61.46
CC[NH+]1CCN(CCNC(=O)C2=CC=C(C(=O)[O-])C=C2F)CC1	REAL300004432195	0	45	0.0	-72.98	352.60	5.49	-67.49
CC[NH+]1CCN(CCNC(=O)C2=CN=C(C(=O)[O-])C=N2)CC1	REAL300004432196	0	43	0.0	-66.95	341.07	1.82	-65.13
CC[NH+]1CCN(CCNC(=O)[C@H]2CC[C@H](C(=O)[O-])CC2)CC1	REAL300004432197	0	51	0.0	-72.58	373.55	5.76	-66.82
CC[NH+]1CCN(CCNC(=O)C2CCC(C(=O)[O-])CC2)CC1	REAL300004432198	0	51	0.0	-72.96	374.21	5.66	-67.30
CC[NH+]1CCN(CCNC(=O)CC2=CC=C(C(=O)[O-])C=C2)CC1	REAL300004432199	0	48	0.0	-82.67	372.75	6.10	-76.57
CC[NH+]1CCN(CCNC(=O)CN2C=C(C(=O)[O-])N=N2)CC1	REAL300004432200	0	44	0.0	-84.46	349.90	2.07	-82.39
CC[NH+]1CCN(CCNC(=O)C2=CC=C(C(=O)[O-])C(C)=N2)CC1	REAL300004432201	0	47	0.0	-64.77	361.75	4.21	-60.56
CC[NH+]1CCN(CCNC(=O)C2=CC(Br)=CC(C(=O)[O-])=C2)CC1	REAL300004432202	0	45	0.0	-74.85	369.37	6.01	-68.84
CC[NH+]1CCN(CCNC(=O)C2=CC=C(C(=O)[O-])C=C2)CC1	REAL300004432203	0	45	0.0	-73.64	348.74	5.55	-68.09
CC[NH+]1CCN(CCNC(=O)C2=CC=CC(CC(=O)[O-])=C2)CC1	REAL300004432204	0	48	0.0	-76.90	370.93	6.30	-70.60
CC[NH+]1CCN(CCNC(=O)C2=CC=CC=C2C2=CC=CC=C2C(=O)[O-])CC1	REAL300004432205	0	55	0.0	-76.35	414.12	8.81	-67.54
CC[NH+]1CCN(CCNC(=O)C2=C(CC(=O)[O-])OC=C2)CC1	REAL300004432206	0	45	0.0	-76.63	351.19	4.45	-72.18
CC[NH+]1CCN(CCNC(=O)C2=CC(C(=O)[O-])=CC=N2)CC1	REAL300004432207	0	44	0.0	-71.55	345.68	3.70	-67.85
CC[NH+]1CCN(CCNC(=O)CC2CCC(C(=O)[O-])CC2)CC1	REAL300004432208	0	54	0.0	-77.87	392.89	6.34	-71.53
CC[NH+]1CCN(CCNC(=O)C23CCC(C(=O)[O-])(CC2)C3)CC1	REAL300004432209	0	52	0.0	-80.66	382.70	5.91	-74.75
CC[NH+]1CCN(CCNC(=O)C23CCC(C(=O)[O-])(CC2)CC3)CC1	REAL300004432210	0	55	0.0	-74.56	391.14	6.28	-68.28
CC[NH+]1CCN(CCNC(=O)C2=CC=NC3=C(C(=O)[O-])C=NN32)CC1	REAL300004432211	0	47	0.0	-76.99	370.60	4.84	-72.15
CC[NH+]1CCN(CCNC(=O)C2=C(CC(=O)[O-])C3=CC=CC=C3N2)CC1	REAL300004432212	0	52	0.0	-81.60	400.23	6.12	-75.48
CC[NH+]1CCN(CCNC(=O)CC2CCCC3=CC=C(C(=O)[O-])C=C32)CC1	REAL300004432213	0	58	0.0	-74.32	426.99	8.32	-66.00
CC[NH+]1CCN(CCNC(=O)C2=C(C)OC(C(=O)[O-])=C2)CC1	REAL300004432214	0	45	0.0	-67.99	351.21	4.55	-63.44
CC[NH+]1CCN(CCNC(=O)C2=CC(C)=C(C(=O)[O-])O2)CC1	REAL300004432215	0	45	0.0	-64.72	353.09	4.52	-60.20
CC[NH+]1CCN(CCNC(=O)CN2C=C(C(=O)[O-])C=N2)CC1	REAL300004432216	0	45	0.0	-81.03	354.83	3.56	-77.47
CC[NH+]1CCN(CCNC(=O)C2=CC=C(C=CC(=O)[O-])O2)CC1	REAL300004432217	0	46	0.0	-67.56	368.29	5.12	-62.44
CC[NH+]1CCN(CCNC(=O)C2(C(=O)[O-])CC3(CCC3)C2)CC1	REAL300004432218	0	52	0.0	-60.75	380.38	6.28	-54.47
CC[NH+]1CCN(CCNC(=O)C2=CC=C(OCC(=O)[O-])C=C2)CC1	REAL300004432219	0	49	0.0	-72.81	379.09	5.69	-67.12
CC[NH+]1CCN(CCNC(=O)C2CC(C(=O)[O-])=NN2C2=CC=CC=C2)CC1	REAL300004432220	0	54	0.0	-82.84	417.55	6.15	-76.69
CC[NH+]1CCN(CCNC(=O)CCSCC(=O)[O-])CC1	REAL300004432221	0	45	0.0	-70.62	357.91	4.61	-66.01
CC[NH+]1CCN(CCNC(=O)C2=CC=C(C(=O)[O-])C=N2)CC1	REAL300004432222	0	44	0.0	-65.27	346.15	3.81	-61.46
CC[NH+]1CCN(CCNC(=O)C2=CC(C(=O)[O-])=NN2C)CC1	REAL300004432223	0	45	0.0	-72.66	350.52	3.08	-69.58
CC[NH+]1CCN(CCNC(=O)[C@H]2C[C@@H](C)[C@H](C(=O)[O-])O2)CC1	REAL300004432224	0	49	0.0	-79.46	371.55	5.09	-74.37
CC[NH+]1CCN(CCNC(=O)C2=CC=C(CC(=O)[O-])C=C2)CC1	REAL300004432225	0	48	0.0	-71.02	370.26	6.19	-64.83
CC[NH+]1CCN(CCNC(=O)C2=CC=C(C=CC(=O)[O-])C=C2)CC1	REAL300004432226	0	49	0.0	-74.49	380.16	6.71	-67.78
CC[NH+]1CCN(CCNC(=O)C=CC2=CC(C(=O)[O-])=CO2)CC1	REAL300004432227	0	46	0.0	-74.06	367.81	4.98	-69.08
CC[NH+]1CCN(CCNC(=O)C2=CC=CC=C2CCC(=O)[O-])CC1	REAL300004432228	0	51	0.0	-78.39	383.07	6.95	-71.44
CC[NH+]1CCN(CCNC(=O)C=CC2=CC=C(C(=O)[O-])O2)CC1	REAL300004432229	0	46	0.0	-71.16	369.35	5.35	-65.81
CC[NH+]1CCN(CCNC(=O)C2=CC=C(C)C(C(=O)[O-])=C2)CC1	REAL300004432230	0	48	0.0	-82.38	364.73	6.07	-76.31
CC[NH+]1CCN(CCNC(=O)C2=CN=CC(C(=O)[O-])=C2)CC1	REAL300004432231	0	44	0.0	-75.10	343.91	3.74	-71.36
CC[NH+]1CCN(CCNC(=O)C2=CC(C(=O)[O-])=CN=C2C)CC1	REAL300004432232	0	47	0.0	-62.94	359.53	4.29	-58.65
CC[NH+]1CCN(CCNC(=O)CN2C=CC(C(=O)[O-])=N2)CC1	REAL300004432233	0	45	0.0	-92.91	354.82	3.70	-89.21
CC[NH+]1CCN(CCNC(=O)CCCN2C=CC(C(=O)[O-])=N2)CC1	REAL300004432234	0	51	0.0	-92.60	398.42	5.08	-87.52
CC[NH+]1CCN(CCNC(=O)[C@H]2CC[C@@H](CCC(=O)[O-])O2)CC1	REAL300004432235	0	52	0.0	-81.11	392.56	5.49	-75.62
CC[NH+]1CCN(CCNC(=O)CC[C@@H]2C[C@H](C(=O)[O-])CO2)CC1	REAL300004432236	0	52	0.0	-72.96	390.89	4.21	-68.75
CC[NH+]1CCN(CCNC(=O)C2=C(C)C=C(C(=O)[O-])O2)CC1	REAL300004432237	0	45	0.0	-64.47	352.32	4.49	-59.98
CC[NH+]1CCN(CCNC(=O)[C@@H]2C3C=CC(CC3)[C@@H]2C(=O)[O-])CC1	REAL300004432238	0	53	0.0	-59.30	372.36	6.92	-52.38
CC[NH+]1CCN(CCNC(=O)[C@H]2CCCC[C@H]2C(=O)[O-])CC1	REAL300004432239	0	51	0.0	-77.13	364.75	6.07	-71.06
CC[NH+]1CCN(CCNC(=O)C2(C(=O)[O-])CC2C2=CC=CC=C2)CC1	REAL300004432241	0	52	0.0	-60.51	388.70	7.57	-52.94
CC[NH+]1CCN(CCNC(=O)C2=C(CC(=O)[O-])C3=CC=CC=C3N2)CC1	REAL300004432242	0	52	0.0	-81.60	400.23	6.12	-75.48
CC[NH+]1CCN(CCNC(=O)CN2C=C(C(=O)[O-])C3=CC=CC=C32)CC1	REAL300004432243	0	52	0.0	-92.54	406.77	7.66	-84.88
CC[NH+]1CCN(CCNC(=O)C2CC3(CC3C(=O)[O-])C2)CC1	REAL300004432244	0	49	0.0	-80.85	366.69	6.70	-74.15
CC[NH+]1CCN(CCNC(=O)[C@H]2C[C@]2(C(=O)[O-])C(C)C)CC1	REAL300004432245	0	51	0.0	-81.73	378.93	6.77	-74.96
CC[NH+]1CCN(CCNC(=O)C2=CC(C(=O)[O-])=CC=C2C)CC1	REAL300004432246	0	48	0.0	-65.56	364.10	6.10	-59.46
CC[NH+]1CCN(CCNC(=O)C2=C(C(=O)[O-])SC=C2)CC1	REAL300004432247	0	42	0.0	-80.64	335.53	5.37	-75.27
CC[NH+]1CCN(CCNC(=O)C2=CN=CC(C(=O)[O-])=C2C)CC1	REAL300004432248	0	47	0.0	-72.85	354.91	4.34	-68.51
CC[NH+]1CCN(CCNC(=O)C2=CC=C(C(=O)[O-])C=C2C)CC1	REAL300004432249	0	48	0.0	-73.23	364.09	6.10	-67.13
CC[NH+]1CCN(CCNC(=O)C2=CC=C(C(=O)[O-])C=C2Cl)CC1	REAL300004432250	0	45	0.0	-71.70	360.56	5.92	-65.78
CC[NH+]1CCN(CCNC(=O)C2CC3(CC(C(=O)[O-])C3)C2)CC1	REAL300004432251	0	52	0.0	-75.52	389.70	6.39	-69.13
CC[NH+]1CCN(CCNC(=O)C2=CC(OC)=CC(C(=O)[O-])=N2)CC1	REAL300004432252	0	48	0.0	-62.94	375.93	3.00	-59.94
CC[NH+]1CCN(CCNC(=O)C2=CC=C(C(=O)[O-])N2C)CC1	REAL300004432253	0	46	0.0	-73.30	350.70	4.63	-68.67
CC[NH+]1CCN(CCNC(=O)C2=CC=C(CCC(=O)[O-])C=C2)CC1	REAL300004432254	0	51	0.0	-72.30	391.66	6.99	-65.31
CC[NH+]1CCN(CCNC(=O)C2=C(C(=O)[O-])C(C)=NN2)CC1	REAL300004432255	0	45	0.0	-75.92	343.64	3.24	-72.68
CC[NH+]1CCN(CCNC(=O)C2=CSC(C(=O)[O-])=N2)CC1	REAL300004432256	0	41	0.0	-62.22	338.41	2.68	-59.54
CC[NH+]1CCN(CCNC(=O)C2=C(C)SC(C(=O)[O-])=C2)CC1	REAL300004432257	0	45	0.0	-65.67	357.34	5.26	-60.41
CC[NH+]1CCN(CCNC(=O)C2=CC3=C(SC(C(=O)[O-])=C3)S2)CC1	REAL300004432258	0	45	0.0	-73.97	378.55	6.11	-67.86
CC[NH+]1CCN(CCNC(=O)C2=CC(OC)=CC(C(=O)[O-])=C2Cl)CC1	REAL300004432259	0	49	0.0	-75.37	385.79	5.11	-70.26
CC[NH+]1CCN(CCNC(=O)C2=C(F)C=CC(C(=O)[O-])=C2C)CC1	REAL300004432260	0	48	0.0	-67.77	375.87	5.83	-61.94
CC[NH+]1CCN(CCNC(=O)C2=CC3=C(C(=O)[O-])C=CC=C3S2)CC1	REAL300004432261	0	48	0.0	-81.29	383.25	6.69	-74.60
CC[NH+]1CCN(CCNC(=O)CCC2=CC=CN=C2C(=O)[O-])CC1	REAL300004432262	0	50	0.0	-78.24	382.31	5.00	-73.24
CC[NH+]1CCN(CCNC(=O)C23CC(C(=O)[O-])(C2)CO3)CC1	REAL300004432263	0	47	0.0	-67.82	359.10	3.18	-64.64
CC[NH+]1CCN(CCNC(=O)/C=C/C2=CC=C(C(=O)[O-])C=C2)CC1	REAL300004432264	0	49	0.0	-76.90	382.60	6.61	-70.29
CC[NH+]1CCN(CCNC(=O)C2(C(=O)[O-])CC3(CCC3)C2)CC1	REAL300004432265	0	52	0.0	-60.75	380.38	6.28	-54.47
CC[NH+]1CCN(CCNC(=O)C2=C(C(=O)[O-])C=NN2C)CC1	REAL300004432266	0	45	0.0	-70.81	354.05	2.84	-67.97
CC[NH+]1CCN(CCNC(=O)C2=CC3=C(N2)C(C(=O)[O-])=CS3)CC1	REAL300004432267	0	46	0.0	-66.73	373.25	4.43	-62.30
CC[NH+]1CCN(CCNC(=O)C2=CC3=C(C=C(C(=O)[O-])S3)N2)CC1	REAL300004432268	0	46	0.0	-74.10	373.44	4.57	-69.53
CC[NH+]1CCN(CCNC(=O)C2=CC3=C(N2)C(C(=O)[O-])=CO3)CC1	REAL300004432269	0	46	0.0	-67.68	364.61	3.57	-64.11
CC[NH+]1CCN(CCNC(=O)C2=CC=CC(C(=O)[O-])=C2C)CC1	REAL300004432270	0	48	0.0	-79.88	358.90	6.09	-73.79
CC[NH+]1CCN(CCNC(=O)C=CC2=CC=C(C(=O)[O-])N=C2)CC1	REAL300004432271	0	48	0.0	-78.92	379.04	4.95	-73.97
CC[NH+]1CCN(CCNC(=O)C2=CC(C(=O)[O-])=CS2)CC1	REAL300004432272	0	42	0.0	-77.21	341.30	4.43	-72.78
CC[NH+]1CCN(CCNC(=O)[C@@H]2[C@H]3CC[C@H](O3)[C@@H]2C(=O)[O-])CC1	REAL300004432273	0	50	0.0	-73.10	369.54	3.73	-69.37
CC[NH+]1CCN(CCNC(=O)C2=CC=CC3=C(C(=O)[O-])C=CC=C23)CC1	REAL300004432274	0	51	0.0	-79.33	384.74	7.60	-71.73
CC[NH+]1CCN(CCNC(=O)[C@@]2(C(C)C)C[C@H]2C(=O)[O-])CC1	REAL300004432275	0	51	0.0	-63.16	376.08	5.89	-57.27
CC[NH+]1CCN(CCNC(=O)CC2=CC=C(C(=O)[O-])C=C2C)CC1	REAL300004432276	0	51	0.0	-84.75	390.11	6.67	-78.08
CC[NH+]1CCN(CCNC(=O)CC2=CC(C(=O)[O-])=CS2)CC1	REAL300004432277	0	45	0.0	-80.91	364.30	5.23	-75.68
CC[NH+]1CCN(CCNC(=O)CC2=CC=C(C(=O)[O-])C(F)=C2)CC1	REAL300004432278	0	48	0.0	-86.10	377.95	6.25	-79.85
CC[NH+]1CCN(CCNC(=O)C2=C3CCCCC3=C(C(=O)[O-])S2)CC1	REAL300004432279	0	52	0.0	-68.81	397.74	7.07	-61.74
CC[NH+]1CCN(CCNC(=O)C23CCC(C(=O)[O-])(CC2)CC3)CC1	REAL300004432280	0	55	0.0	-74.56	391.14	6.28	-68.28
CC[NH+]1CCN(CCCNC(=O)C2=CC=C(C(=O)[O-])C=C2)CC1	REAL300004432281	0	48	0.0	-73.55	370.23	6.33	-67.22
CCN1CC[NH+](CCCNC(=O)C2=CC=C(C(=O)[O-])C=C2)CC1	REAL300004432281	1	48	0.0	-77.31	370.74	6.37	-70.94
CC[NH+]1CCN(CCCNC(=O)C2=CC=CC(OCC(=O)[O-])=C2)CC1	REAL300004432282	0	52	0.0	-81.05	401.32	6.59	-74.46
CCN1CC[NH+](CCCNC(=O)C2=CC=CC(OCC(=O)[O-])=C2)CC1	REAL300004432282	1	52	0.0	-84.16	401.82	6.63	-77.53
CC[NH+]1CCN(CCCNC(=O)C2=CC=CC(C(=O)[O-])=C2)CC1	REAL300004432283	0	48	0.0	-84.17	370.24	6.31	-77.86
CCN1CC[NH+](CCCNC(=O)C2=CC=CC(C(=O)[O-])=C2)CC1	REAL300004432283	1	48	0.0	-87.18	370.74	6.36	-80.82
CC[NH+]1CCN(CCCNC(=O)C2=CC=C(C(=O)[O-])S2)CC1	REAL300004432284	0	45	0.0	-67.35	364.54	5.49	-61.86
CCN1CC[NH+](CCCNC(=O)C2=CC=C(C(=O)[O-])S2)CC1	REAL300004432284	1	45	0.0	-69.88	365.04	5.53	-64.35
CC[NH+]1CCN(CCCNC(=O)C2=CC=CC(C(=O)[O-])=N2)CC1	REAL300004432285	0	47	0.0	-64.55	368.36	4.60	-59.95
CCN1CC[NH+](CCCNC(=O)C2=CC=CC(C(=O)[O-])=N2)CC1	REAL300004432285	1	47	0.0	-63.54	368.86	4.64	-58.90
CC[NH+]1CCN(CCCNC(=O)C2=CC=CC=C2SC(C)C(=O)[O-])CC1	REAL300004432286	0	55	0.0	-83.45	422.80	8.07	-75.38
CCN1CC[NH+](CCCNC(=O)C2=CC=CC=C2SC(C)C(=O)[O-])CC1	REAL300004432286	1	55	0.0	-84.30	423.30	8.11	-76.19
CCOC1=CC(C(=O)NCCCN2CC[NH+](CC)CC2)=CC=C1OCC(=O)[O-]	REAL300004432287	0	59	0.0	-78.65	452.31	7.27	-71.38
CCOC1=CC(C(=O)NCCC[NH+]2CCN(CC)CC2)=CC=C1OCC(=O)[O-]	REAL300004432287	1	59	0.0	-82.65	452.81	7.31	-75.34
CC[NH+]1CCN(CCCNC(=O)CCC2=CC=C(C(=O)[O-])C=C2)CC1	REAL300004432288	0	54	0.0	-77.87	416.31	7.81	-70.06
CCN1CC[NH+](CCCNC(=O)CCC2=CC=C(C(=O)[O-])C=C2)CC1	REAL300004432288	1	54	0.0	-80.77	416.81	7.85	-72.92
CC[NH+]1CCN(CCCNC(=O)C2=CC=NC(C(=O)[O-])=C2)CC1	REAL300004432289	0	47	0.0	-86.28	365.67	4.45	-81.83
CCN1CC[NH+](CCCNC(=O)C2=CC=NC(C(=O)[O-])=C2)CC1	REAL300004432289	1	47	0.0	-89.55	366.83	4.60	-84.95
CC[NH+]1CCN(CCCNC(=O)C=CC2=CC=C(C(=O)[O-])C=C2)CC1	REAL300004432290	0	52	0.0	-77.32	404.76	7.51	-69.81
CCN1CC[NH+](CCCNC(=O)C=CC2=CC=C(C(=O)[O-])C=C2)CC1	REAL300004432290	1	52	0.0	-80.74	405.26	7.55	-73.19
CC[NH+]1CCN(CCCNC(=O)C2=CC(C(=O)[O-])=CC([N+](=O)[O-])=C2)CC1	REAL300004432291	0	50	0.0	-60.67	397.74	6.88	-53.79
CCN1CC[NH+](CCCNC(=O)C2=CC(C(=O)[O-])=CC([N+](=O)[O-])=C2)CC1	REAL300004432291	1	50	0.0	-78.18	398.90	7.02	-71.16
CC[NH+]1CCN(CCCNC(=O)C2=CC(C(=O)[O-])=CC([N+](=O)[O-])=C2)CC1	REAL300004432292	0	50	0.0	-60.67	397.74	6.88	-53.79
CCN1CC[NH+](CCCNC(=O)C2=CC(C(=O)[O-])=CC([N+](=O)[O-])=C2)CC1	REAL300004432292	1	50	0.0	-78.18	398.90	7.02	-71.16
CC[NH+]1CCN(CCCNC(=O)C2=CC=C(N3N=CC(C(=O)[O-])=C3C)C=C2)CC1	REAL300004432293	0	58	0.0	-78.53	444.58	7.77	-70.76
CCN1CC[NH+](CCCNC(=O)C2=CC=C(N3N=CC(C(=O)[O-])=C3C)C=C2)CC1	REAL300004432293	1	58	0.0	-83.02	445.74	7.92	-75.10
CC[NH+]1CCN(CCCNC(=O)C2=CC(C(=O)[O-])=NN2C2=CC=CC=C2)CC1	REAL300004432294	0	55	0.0	-75.76	428.20	7.33	-68.43
CCN1CC[NH+](CCCNC(=O)C2=CC(C(=O)[O-])=NN2C2=CC=CC=C2)CC1	REAL300004432294	1	55	0.0	-78.36	428.86	7.37	-70.99
CC[NH+]1CCN(CCCNC(=O)C2=CC=C(C(=O)[O-])O2)CC1	REAL300004432295	0	45	0.0	-63.15	356.01	4.61	-58.54
CCN1CC[NH+](CCCNC(=O)C2=CC=C(C(=O)[O-])O2)CC1	REAL300004432295	1	45	0.0	-65.07	357.18	4.76	-60.31
CC[NH+]1CCN(CCCNC(=O)CCC2=CC=CC=C2C(=O)[O-])CC1	REAL300004432296	0	54	0.0	-74.88	407.76	7.54	-67.34
CCN1CC[NH+](CCCNC(=O)CCC2=CC=CC=C2C(=O)[O-])CC1	REAL300004432296	1	54	0.0	-72.73	408.26	7.58	-65.15
CC[NH+]1CCN(CCCNC(=O)C2=CC(C)=C(OCC(=O)[O-])C(C)=C2)CC1	REAL300004432297	0	58	0.0	-75.50	445.34	8.15	-67.35
CCN1CC[NH+](CCCNC(=O)C2=CC(C)=C(OCC(=O)[O-])C(C)=C2)CC1	REAL300004432297	1	58	0.0	-79.55	445.84	8.19	-71.36
CC[NH+]1CCN(CCCNC(=O)CC2=CC=CC(C(=O)[O-])=C2)CC1	REAL300004432298	0	51	0.0	-84.08	394.91	6.99	-77.09
CCN1CC[NH+](CCCNC(=O)CC2=CC=CC(C(=O)[O-])=C2)CC1	REAL300004432298	1	51	0.0	-85.09	394.91	6.99	-78.10
CC[NH+]1CCN(CCCNC(=O)C2CCCC(C(=O)[O-])C2)CC1	REAL300004432299	0	54	0.0	-83.76	389.83	6.39	-77.37
CCN1CC[NH+](CCCNC(=O)C2CCCC(C(=O)[O-])C2)CC1	REAL300004432299	1	54	0.0	-83.95	396.86	6.61	-77.34
CC[NH+]1CCN(CCCNC(=O)C2=CC=C(C(=O)[O-])N=C2)CC1	REAL300004432300	0	47	0.0	-73.44	366.12	4.53	-68.91
CCN1CC[NH+](CCCNC(=O)C2=CC=C(C(=O)[O-])N=C2)CC1	REAL300004432300	1	47	0.0	-77.17	366.62	4.58	-72.59
CC[NH+]1CCN(CCCNC(=O)C2=CC=C(C(=O)[O-])C=N2)CC1	REAL300004432301	0	47	0.0	-64.89	366.98	4.48	-60.41
CCN1CC[NH+](CCCNC(=O)C2=CC=C(C(=O)[O-])C=N2)CC1	REAL300004432301	1	47	0.0	-67.24	368.15	4.63	-62.61
CC[NH+]1CCN(CCCNC(=O)CC(C)(C)CC(=O)[O-])CC1	REAL300004432302	0	53	0.0	-73.46	379.40	5.75	-67.71
CCN1CC[NH+](CCCNC(=O)CC(C)(C)CC(=O)[O-])CC1	REAL300004432302	1	53	0.0	-75.00	379.90	5.79	-69.21
CC[NH+]1CCN(CCCNC(=O)C2=CC=C(C(=O)[O-])C=C2F)CC1	REAL300004432303	0	48	0.0	-73.82	374.76	6.40	-67.42
CCN1CC[NH+](CCCNC(=O)C2=CC=C(C(=O)[O-])C=C2F)CC1	REAL300004432303	1	48	0.0	-77.71	375.26	6.44	-71.27
CC[NH+]1CCN(CCCNC(=O)C2=CN=C(C(=O)[O-])C=N2)CC1	REAL300004432304	0	46	0.0	-67.04	363.23	2.72	-64.32
CCN1CC[NH+](CCCNC(=O)C2=CN=C(C(=O)[O-])C=N2)CC1	REAL300004432304	1	46	0.0	-69.88	363.73	2.76	-67.12
CC[NH+]1CCN(CCCNC(=O)[C@H]2CC[C@H](C(=O)[O-])CC2)CC1	REAL300004432305	0	54	0.0	-73.61	396.86	6.61	-67.00
CCN1CC[NH+](CCCNC(=O)[C@H]2CC[C@H](C(=O)[O-])CC2)CC1	REAL300004432305	1	54	0.0	-76.41	396.86	6.61	-69.80
CC[NH+]1CCN(CCCNC(=O)C2CCC(C(=O)[O-])CC2)CC1	REAL300004432306	0	54	0.0	-80.03	388.49	6.37	-73.66
CCN1CC[NH+](CCCNC(=O)C2CCC(C(=O)[O-])CC2)CC1	REAL300004432306	1	54	0.0	-76.41	396.86	6.61	-69.80
CC[NH+]1CCN(CCCNC(=O)CC2=CC=C(C(=O)[O-])C=C2)CC1	REAL300004432307	0	51	0.0	-84.69	394.91	7.00	-77.69
CCN1CC[NH+](CCCNC(=O)CC2=CC=C(C(=O)[O-])C=C2)CC1	REAL300004432307	1	51	0.0	-87.19	395.41	7.04	-80.15
CC[NH+]1CCN(CCCNC(=O)CN2C=C(C(=O)[O-])N=N2)CC1	REAL300004432308	0	47	0.0	-86.77	372.06	2.97	-83.80
CCN1CC[NH+](CCCNC(=O)CN2C=C(C(=O)[O-])N=N2)CC1	REAL300004432308	1	47	0.0	-89.02	372.56	3.02	-86.00
CC[NH+]1CCN(CCCNC(=O)C2=CC=C(C(=O)[O-])C(C)=N2)CC1	REAL300004432309	0	50	0.0	-64.91	383.25	5.01	-59.90
CCN1CC[NH+](CCCNC(=O)C2=CC=C(C(=O)[O-])C(C)=N2)CC1	REAL300004432309	1	50	0.0	-67.38	384.41	5.15	-62.23
CC[NH+]1CCN(CCCNC(=O)C2=CC(Br)=CC(C(=O)[O-])=C2)CC1	REAL300004432310	0	48	0.0	-76.61	391.53	6.92	-69.69
CCN1CC[NH+](CCCNC(=O)C2=CC(Br)=CC(C(=O)[O-])=C2)CC1	REAL300004432310	1	48	0.0	-79.82	392.03	6.96	-72.86
CC[NH+]1CCN(CCCNC(=O)C2=CC=C(C(=O)[O-])C=C2)CC1	REAL300004432311	0	48	0.0	-73.55	370.23	6.33	-67.22
CCN1CC[NH+](CCCNC(=O)C2=CC=C(C(=O)[O-])C=C2)CC1	REAL300004432311	1	48	0.0	-77.31	370.74	6.37	-70.94
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CCN1CC[NH+](CCCNC(=O)[C@H]2CC[C@@H](C(=O)[O-])C2)CC1	REAL300004432312	1	51	0.0	-81.41	376.82	5.76	-75.65
CC[NH+]1CCN(CCCNC(=O)C2=CC=CC(CC(=O)[O-])=C2)CC1	REAL300004432313	0	51	0.0	-78.65	392.43	7.08	-71.57
CCN1CC[NH+](CCCNC(=O)C2=CC=CC(CC(=O)[O-])=C2)CC1	REAL300004432313	1	51	0.0	-80.50	392.93	7.12	-73.38
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CCN1CC[NH+](CCCNC(=O)C2=CC=CC=C2C2=CC=CC=C2C(=O)[O-])CC1	REAL300004432314	1	58	0.0	-74.03	436.80	9.74	-64.29
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CC1CC(C)C[NH+](CCNC(=O)C2=CN=C(C(=O)[O-])C=N2)C1	REAL300004432676	0	44	0.0	-68.16	349.30	4.93	-63.23
CC1CC(C)C[NH+](CCNC(=O)[C@H]2CC[C@H](C(=O)[O-])CC2)C1	REAL300004432677	0	52	0.0	-75.02	381.98	8.72	-66.30
CC1CC(C)C[NH+](CCNC(=O)C2CCC(C(=O)[O-])CC2)C1	REAL300004432678	0	52	0.0	-74.96	382.44	8.77	-66.19
CC1CC(C)C[NH+](CCNC(=O)CC2=CC=C(C(=O)[O-])C=C2)C1	REAL300004432679	0	49	0.0	-86.03	380.99	9.21	-76.82
CC1CC(C)C[NH+](CCNC(=O)CN2C=C(C(=O)[O-])N=N2)C1	REAL300004432680	0	45	0.0	-87.40	358.16	5.18	-82.22
CC1=NC(C(=O)NCC[NH+]2CC(C)CC(C)C2)=CC=C1C(=O)[O-]	REAL300004432681	0	48	0.0	-65.34	369.97	7.31	-58.03
CC1CC(C)C[NH+](CCNC(=O)C2=CC(Br)=CC(C(=O)[O-])=C2)C1	REAL300004432682	0	46	0.0	-78.09	377.60	9.13	-68.96
CC1CC(C)C[NH+](CCNC(=O)C2=CC=C(C(=O)[O-])C=C2)C1	REAL300004432683	0	46	0.0	-76.20	356.31	8.54	-67.66
CC1CC(C)C[NH+](CCNC(=O)C2=CC=CC(CC(=O)[O-])=C2)C1	REAL300004432684	0	49	0.0	-78.08	378.50	9.29	-68.79
CC1CC(C)C[NH+](CCNC(=O)C2=CC=CC=C2C2=CC=CC=C2C(=O)[O-])C1	REAL300004432685	0	56	0.0	-67.69	415.75	11.86	-55.83
CC1CC(C)C[NH+](CCNC(=O)C2=C(CC(=O)[O-])OC=C2)C1	REAL300004432686	0	46	0.0	-74.75	358.31	7.39	-67.36
CC1=COC(CC(=O)[O-])=C1C(=O)NCC[NH+]1CC(C)CC(C)C1	REAL300004432687	0	49	0.0	-55.06	385.61	8.07	-46.99
CC1CC(C)C[NH+](CCNC(=O)C2=CC(C(=O)[O-])=CC=N2)C1	REAL300004432688	0	45	0.0	-72.11	353.92	6.82	-65.29
CC1CC(C)C[NH+](CCNC(=O)CC2CCC(C(=O)[O-])CC2)C1	REAL300004432689	0	55	0.0	-80.13	401.13	9.46	-70.67
CC1CC(C)C[NH+](CCNC(=O)C23CCC(C(=O)[O-])(CC2)C3)C1	REAL300004432690	0	53	0.0	-83.47	389.96	8.87	-74.60
CC1CC(C)C[NH+](CCNC(=O)C23CCC(C(=O)[O-])(CC2)CC3)C1	REAL300004432691	0	56	0.0	-77.38	393.16	9.44	-67.94
CC1CC(C)C[NH+](CCNC(=O)C2=CC=NC3=C(C(=O)[O-])C=NN32)C1	REAL300004432692	0	48	0.0	-74.74	370.98	7.79	-66.95
CC1CC(C)C[NH+](CCNC(=O)C2=C(CC(=O)[O-])C3=CC=CC=C3N2)C1	REAL300004432693	0	53	0.0	-80.48	408.01	9.19	-71.29
CC1CC(C)C[NH+](CCNC(=O)CC2CCCC3=CC=C(C(=O)[O-])C=C32)C1	REAL300004432694	0	59	0.0	-72.99	435.22	11.42	-61.57
CC1=C(C(=O)NCC[NH+]2CC(C)CC(C)C2)C=C(C(=O)[O-])O1	REAL300004432695	0	46	0.0	-67.33	359.45	7.66	-59.67
CC1=C(C(=O)[O-])OC(C(=O)NCC[NH+]2CC(C)CC(C)C2)=C1	REAL300004432696	0	46	0.0	-62.71	360.67	7.51	-55.20
CC1CC(C)C[NH+](CCNC(=O)CN2C=C(C(=O)[O-])C=N2)C1	REAL300004432697	0	46	0.0	-83.30	363.07	6.67	-76.63
CC1CC(C)C[NH+](CCNC(=O)C2=CC=C(C=CC(=O)[O-])O2)C1	REAL300004432698	0	47	0.0	-66.76	375.87	8.11	-58.65
CC1CC(C)C[NH+](CCNC(=O)C2(C(=O)[O-])CC3(CCC3)C2)C1	REAL300004432699	0	53	0.0	-50.93	380.28	9.20	-41.73
CC1CC(C)C[NH+](CCNC(=O)C2=CC=C(OCC(=O)[O-])C=C2)C1	REAL300004432700	0	50	0.0	-75.80	387.32	8.80	-67.00
CC1CC(C)C[NH+](CCNC(=O)C2CC(C(=O)[O-])=NN2C2=CC=CC=C2)C1	REAL300004432701	0	55	0.0	-82.88	424.52	9.10	-73.78
CC1CC(C)C[NH+](CCNC(=O)CCSCC(=O)[O-])C1	REAL300004432702	0	46	0.0	-72.18	366.14	7.72	-64.46
CC1CC(C)C[NH+](CCNC(=O)C2=CC=C(C(=O)[O-])C=N2)C1	REAL300004432703	0	45	0.0	-65.20	353.73	6.80	-58.40
CC1CC(C)C[NH+](CCNC(=O)C2=CC(C(=O)[O-])=NN2C)C1	REAL300004432704	0	46	0.0	-73.33	358.75	6.19	-67.14
C[C@@H]1C[C@H](C(=O)NCC[NH+]2CC(C)CC(C)C2)O[C@H]1C(=O)[O-]	REAL300004432705	0	50	0.0	-80.21	378.69	8.04	-72.17
CC1CC(C)C[NH+](CCNC(=O)C2=CC=C(CC(=O)[O-])C=C2)C1	REAL300004432706	0	49	0.0	-72.51	378.50	9.30	-63.21
CC1CC(C)C[NH+](CCNC(=O)C2=CC=C(C=CC(=O)[O-])C=C2)C1	REAL300004432707	0	50	0.0	-77.73	388.40	9.82	-67.91
CC1CC(C)C[NH+](CCNC(=O)C=CC2=CC(C(=O)[O-])=CO2)C1	REAL300004432708	0	47	0.0	-75.73	375.42	7.97	-67.76
CC1CC(C)C[NH+](CCNC(=O)C2=CC=CC=C2CCC(=O)[O-])C1	REAL300004432709	0	52	0.0	-77.97	384.57	10.06	-67.91
CC1CC(C)C[NH+](CCNC(=O)COCC2=C(C(=O)[O-])N=CO2)C1	REAL300004432710	0	49	0.0	-83.04	389.09	4.27	-78.77
CC1CC(C)C[NH+](CCNC(=O)C=CC2=CC=C(C(=O)[O-])O2)C1	REAL300004432711	0	47	0.0	-71.20	376.95	8.34	-62.86
CC1=CC=C(C(=O)NCC[NH+]2CC(C)CC(C)C2)C=C1C(=O)[O-]	REAL300004432712	0	49	0.0	-84.39	372.31	9.06	-75.33
CC1CC(C)C[NH+](CCNC(=O)C2=CN=CC(C(=O)[O-])=C2)C1	REAL300004432713	0	45	0.0	-77.65	351.48	6.73	-70.92
CC1=NC=C(C(=O)[O-])C=C1C(=O)NCC[NH+]1CC(C)CC(C)C1	REAL300004432714	0	48	0.0	-61.67	367.76	7.39	-54.28
CC1CC(C)C[NH+](CCNC(=O)CN2C=CC(C(=O)[O-])=N2)C1	REAL300004432715	0	46	0.0	-93.03	362.42	6.69	-86.34
CC1CC(C)C[NH+](CCNC(=O)CCCN2C=CC(C(=O)[O-])=N2)C1	REAL300004432716	0	52	0.0	-93.14	406.03	8.06	-85.08
CC1CC(C)C[NH+](CCNC(=O)[C@H]2CC[C@@H](CCC(=O)[O-])O2)C1	REAL300004432717	0	53	0.0	-81.71	393.42	8.49	-73.22
CC1CC(C)C[NH+](CCNC(=O)CC[C@@H]2C[C@H](C(=O)[O-])CO2)C1	REAL300004432718	0	53	0.0	-74.55	399.13	7.32	-67.23
CC1=C(C(=O)NCC[NH+]2CC(C)CC(C)C2)OC(C(=O)[O-])=C1	REAL300004432719	0	46	0.0	-62.75	360.55	7.61	-55.14
CC1CC(C)C[NH+](CCNC(=O)[C@@H]2C3C=CC(CC3)[C@@H]2C(=O)[O-])C1	REAL300004432720	0	54	0.0	-54.27	387.68	9.60	-44.67
CC1CC(C)C[NH+](CCNC(=O)[C@H]2CCCC[C@H]2C(=O)[O-])C1	REAL300004432721	0	52	0.0	-71.88	362.54	9.25	-62.63
CC1CC(C)C[NH+](CCNC(=O)CN2CCCC(C(=O)[O-])C2)C1	REAL300004432722	1	54	0.0	-72.47	395.49	6.57	-65.90
CC1CC(C)C[NH+](CCNC(=O)C2(C(=O)[O-])CC2C2=CC=CC=C2)C1	REAL300004432723	0	53	0.0	-47.93	396.26	10.36	-37.57
CC1CC(C)C[NH+](CCNC(=O)C2=C(CC(=O)[O-])C3=CC=CC=C3N2)C1	REAL300004432724	0	53	0.0	-80.48	408.01	9.19	-71.29
CC1CC(C)C[NH+](CCNC(=O)CN2C=C(C(=O)[O-])C3=CC=CC=C32)C1	REAL300004432725	0	53	0.0	-94.37	414.33	10.65	-83.72
CC1CC(C)C[NH+](CCNC(=O)C2CC3(CC3C(=O)[O-])C2)C1	REAL300004432726	0	50	0.0	-75.47	380.10	8.94	-66.53
CC(C)[C@@]1(C(=O)[O-])C[C@@H]1C(=O)NCC[NH+]1CC(C)CC(C)C1	REAL300004432727	0	52	0.0	-75.63	381.35	9.29	-66.34
CC1=CC=C(C(=O)[O-])C=C1C(=O)NCC[NH+]1CC(C)CC(C)C1	REAL300004432728	0	49	0.0	-62.50	372.36	9.21	-53.29
CC1CC(C)C[NH+](CCNC(=O)C2=C(C(=O)[O-])SC=C2)C1	REAL300004432729	0	43	0.0	-79.14	344.09	8.47	-70.67
CC1=C(C(=O)[O-])C=NC=C1C(=O)NCC[NH+]1CC(C)CC(C)C1	REAL300004432730	0	48	0.0	-75.84	361.98	7.29	-68.55
CC1=CC(C(=O)[O-])=CC=C1C(=O)NCC[NH+]1CC(C)CC(C)C1	REAL300004432731	0	49	0.0	-76.49	372.34	9.20	-67.29
CC1CC(C)C[NH+](CCNC(=O)C2=CC=C(C(=O)[O-])C=C2Cl)C1	REAL300004432732	0	46	0.0	-74.66	361.60	8.99	-65.67
CC1CC(C)C[NH+](CCNC(=O)C2CC3(CC(C(=O)[O-])C3)C2)C1	REAL300004432733	0	53	0.0	-77.21	397.25	9.38	-67.83
COC1=CC(C(=O)[O-])=NC(C(=O)NCC[NH+]2CC(C)CC(C)C2)=C1	REAL300004432734	0	49	0.0	-58.46	384.16	6.13	-52.33
CC1CC(C)C[NH+](CCNC(=O)C2=CC=C(C(=O)[O-])N2C)C1	REAL300004432735	0	47	0.0	-76.07	358.93	7.74	-68.33
CC1CC(C)C[NH+](CCNC(=O)C2=CC=C(CCC(=O)[O-])C=C2)C1	REAL300004432736	0	52	0.0	-75.12	399.90	10.11	-65.01
CC1=NNC(C(=O)NCC[NH+]2CC(C)CC(C)C2)=C1C(=O)[O-]	REAL300004432737	0	46	0.0	-75.39	345.12	6.35	-69.04
CC1CC(C)C[NH+](CCNC(=O)C2CC3(C2)C(C(=O)[O-])C3(F)F)C1	REAL300004432738	0	50	0.0	-73.92	390.38	9.02	-64.90
CC1CC(C)C[NH+](CCNC(=O)C2=CSC(C(=O)[O-])=N2)C1	REAL300004432739	0	42	0.0	-58.20	345.99	5.66	-52.54
CC1=C(C(=O)NCC[NH+]2CC(C)CC(C)C2)C=C(C(=O)[O-])S1	REAL300004432740	0	46	0.0	-62.99	360.01	8.38	-54.61
CC1CC(C)C[NH+](CCNC(=O)C2=CC3=C(SC(C(=O)[O-])=C3)S2)C1	REAL300004432741	0	46	0.0	-76.52	378.93	9.06	-67.46
COC1=CC(C(=O)[O-])=C(Cl)C(C(=O)NCC[NH+]2CC(C)CC(C)C2)=C1	REAL300004432742	0	50	0.0	-78.31	394.02	8.21	-70.10
CC1=C(C(=O)[O-])C=CC(F)=C1C(=O)NCC[NH+]1CC(C)CC(C)C1	REAL300004432743	0	49	0.0	-65.21	380.25	8.82	-56.39
CC1CC(C)C[NH+](CCNC(=O)C2=CC3=C(C(=O)[O-])C=CC=C3S2)C1	REAL300004432744	0	49	0.0	-82.13	384.29	9.76	-72.37
CC1CC(C)C[NH+](CCNC(=O)CCC2=CC=CN=C2C(=O)[O-])C1	REAL300004432745	0	51	0.0	-73.75	389.91	7.99	-65.76
CC1CC(C)C[NH+](CCNC(=O)C23CC(C(=O)[O-])(C2)CO3)C1	REAL300004432746	0	48	0.0	-67.43	359.01	6.09	-61.34
CC1CC(C)C[NH+](CCNC(=O)/C=C/C2=CC=C(C(=O)[O-])C=C2)C1	REAL300004432747	0	50	0.0	-79.63	390.83	9.72	-69.91
CC1CC(C)C[NH+](CCNC(=O)C2(C(=O)[O-])CC3(CCC3)C2)C1	REAL300004432748	0	53	0.0	-50.93	380.28	9.20	-41.73
CC1CC(C)C[NH+](CCNC(=O)C2=C(C(=O)[O-])C=NN2C)C1	REAL300004432749	0	46	0.0	-68.94	355.09	5.90	-63.04
CC1CC(C)C[NH+](CCNC(=O)C2=CC3=C(N2)C(C(=O)[O-])=CS3)C1	REAL300004432750	0	47	0.0	-65.40	381.48	7.54	-57.86
CC1CC(C)C[NH+](CCNC(=O)C2=CC3=C(C=C(C(=O)[O-])S3)N2)C1	REAL300004432751	0	47	0.0	-78.03	381.67	7.67	-70.36
CC1CC(C)C[NH+](CCNC(=O)C2=CC3=C(N2)C(C(=O)[O-])=CO3)C1	REAL300004432752	0	47	0.0	-67.48	372.84	6.68	-60.80
CC1=C(C(=O)[O-])C=CC=C1C(=O)NCC[NH+]1CC(C)CC(C)C1	REAL300004432753	0	49	0.0	-82.47	366.48	9.08	-73.39
CC1CC(C)C[NH+](CCNC(=O)C=CC2=CC=C(C(=O)[O-])N=C2)C1	REAL300004432754	0	49	0.0	-81.04	386.64	7.94	-73.10
CC1CC(C)C[NH+](CCNC(=O)C2=CC(C(=O)[O-])=CS2)C1	REAL300004432755	0	43	0.0	-79.11	342.80	7.54	-71.57
CC1CC(C)C[NH+](CCNC(=O)[C@@H]2[C@H]3CC[C@H](O3)[C@@H]2C(=O)[O-])C1	REAL300004432756	0	51	0.0	-61.05	376.31	6.87	-54.18
CC1CC(C)C[NH+](CCNC(=O)C2=CC=CC3=C(C(=O)[O-])C=CC=C23)C1	REAL300004432757	0	52	0.0	-82.81	385.59	10.60	-72.21
CC(C)[C@]1(C(=O)NCC[NH+]2CC(C)CC(C)C2)C[C@H]1C(=O)[O-]	REAL300004432758	0	52	0.0	-72.93	384.33	8.70	-64.23
CC1=CC(C(=O)[O-])=CC=C1CC(=O)NCC[NH+]1CC(C)CC(C)C1	REAL300004432759	0	52	0.0	-87.62	397.69	9.67	-77.95
CC1CC(C)C[NH+](CCNC(=O)CC2=CC(C(=O)[O-])=CS2)C1	REAL300004432760	0	46	0.0	-82.46	372.54	8.34	-74.12
CC1CC(C)C[NH+](CCNC(=O)CC2=CC=C(C(=O)[O-])C(F)=C2)C1	REAL300004432761	0	49	0.0	-89.12	385.53	9.24	-79.88
CC1CC(C)C[NH+](CCNC(=O)C2=C3CCCCC3=C(C(=O)[O-])S2)C1	REAL300004432762	0	53	0.0	-68.49	405.31	10.06	-58.43
CC1CC(C)C[NH+](CCNC(=O)C23CCC(C(=O)[O-])(CC2)CC3)C1	REAL300004432763	0	56	0.0	-77.38	393.16	9.44	-67.94
CC1CC(C)C[NH+](CCCNC(=O)C2=CC=C(C(=O)[O-])C=C2)C1	REAL300004432764	0	49	0.0	-76.62	377.84	9.33	-67.29
CC1CC(C)C[NH+](CCCNC(=O)C2=CC=CC(OCC(=O)[O-])=C2)C1	REAL300004432765	0	53	0.0	-83.39	408.90	9.59	-73.80
CC1CC(C)C[NH+](CCCNC(=O)C2=CC=CC(C(=O)[O-])=C2)C1	REAL300004432766	0	49	0.0	-86.47	377.81	9.31	-77.16
CC1CC(C)C[NH+](CCCNC(=O)C2=CC=C(C(=O)[O-])S2)C1	REAL300004432767	0	46	0.0	-69.25	372.11	8.48	-60.77
CC1CC(C)C[NH+](CCCNC(=O)C2=CC=CC(C(=O)[O-])=N2)C1	REAL300004432768	0	48	0.0	-63.06	375.93	7.59	-55.47
CC(SC1=CC=CC=C1C(=O)NCCC[NH+]1CC(C)CC(C)C1)C(=O)[O-]	REAL300004432769	0	56	0.0	-82.73	430.56	11.06	-71.67
CCOC1=CC(C(=O)NCCC[NH+]2CC(C)CC(C)C2)=CC=C1OCC(=O)[O-]	REAL300004432770	0	60	0.0	-81.93	459.89	10.26	-71.67
CC1CC(C)C[NH+](CCCNC(=O)CCC2=CC=C(C(=O)[O-])C=C2)C1	REAL300004432771	0	55	0.0	-80.06	423.89	10.80	-69.26
CC1CC(C)C[NH+](CCCNC(=O)C2=CC=NC(C(=O)[O-])=C2)C1	REAL300004432772	0	48	0.0	-88.79	373.89	7.55	-81.24
CC1CC(C)C[NH+](CCCNC(=O)C=CC2=CC=C(C(=O)[O-])C=C2)C1	REAL300004432773	0	53	0.0	-80.08	412.32	10.51	-69.57
CC1CC(C)C[NH+](CCCNC(=O)C2=CC(C(=O)[O-])=CC([N+](=O)[O-])=C2)C1	REAL300004432774	0	51	0.0	-63.08	405.98	9.98	-53.10
CC1CC(C)C[NH+](CCCNC(=O)C2=CC(C(=O)[O-])=CC([N+](=O)[O-])=C2)C1	REAL300004432775	0	51	0.0	-63.08	405.98	9.98	-53.10
CC1=C(C(=O)[O-])C=NN1C1=CC=C(C(=O)NCCC[NH+]2CC(C)CC(C)C2)C=C1	REAL300004432776	0	59	0.0	-82.34	452.84	10.87	-71.47
CC1CC(C)C[NH+](CCCNC(=O)C2=CC(C(=O)[O-])=NN2C2=CC=CC=C2)C1	REAL300004432777	0	56	0.0	-77.78	435.96	10.33	-67.45
CC1CC(C)C[NH+](CCCNC(=O)C2=CC=C(C(=O)[O-])O2)C1	REAL300004432778	0	46	0.0	-64.45	364.28	7.71	-56.74
CC1CC(C)C[NH+](CCCNC(=O)CCC2=CC=CC=C2C(=O)[O-])C1	REAL300004432779	0	55	0.0	-71.92	415.22	10.54	-61.38
CC1=CC(C(=O)NCCC[NH+]2CC(C)CC(C)C2)=CC(C)=C1OCC(=O)[O-]	REAL300004432780	0	59	0.0	-78.80	452.91	11.15	-67.65
CC1CC(C)C[NH+](CCCNC(=O)CC2=CC=CC(C(=O)[O-])=C2)C1	REAL300004432781	0	52	0.0	-84.19	402.52	9.98	-74.21
CC1CC(C)C[NH+](CCCNC(=O)C2CCCC(C(=O)[O-])C2)C1	REAL300004432782	0	55	0.0	-84.20	397.40	9.40	-74.80
CC1CC(C)C[NH+](CCCNC(=O)C2=CC=C(C(=O)[O-])N=C2)C1	REAL300004432783	0	48	0.0	-76.44	373.69	7.53	-68.91
CC1CC(C)C[NH+](CCCNC(=O)C2=CC=C(C(=O)[O-])C=N2)C1	REAL300004432784	0	48	0.0	-66.57	375.22	7.58	-58.99
CC1CC(C)C[NH+](CCCNC(=O)CC(C)(C)CC(=O)[O-])C1	REAL300004432785	0	54	0.0	-74.34	386.96	8.74	-65.60
CC1CC(C)C[NH+](CCCNC(=O)C2=CC=C(C(=O)[O-])C=C2F)C1	REAL300004432786	0	49	0.0	-77.03	382.34	9.40	-67.63
CC1CC(C)C[NH+](CCCNC(=O)C2=CN=C(C(=O)[O-])C=N2)C1	REAL300004432787	0	47	0.0	-69.25	370.83	5.72	-63.53
CC1CC(C)C[NH+](CCCNC(=O)[C@H]2CC[C@H](C(=O)[O-])CC2)C1	REAL300004432788	0	55	0.0	-75.01	397.21	9.57	-65.44
CC1CC(C)C[NH+](CCCNC(=O)C2CCC(C(=O)[O-])CC2)C1	REAL300004432789	0	55	0.0	-77.92	396.12	9.38	-68.54
CC1CC(C)C[NH+](CCCNC(=O)CC2=CC=C(C(=O)[O-])C=C2)C1	REAL300004432790	0	52	0.0	-86.47	402.49	10.00	-76.47
CC1CC(C)C[NH+](CCCNC(=O)CN2C=C(C(=O)[O-])N=N2)C1	REAL300004432791	0	48	0.0	-88.31	379.66	5.97	-82.34
CC1=NC(C(=O)NCCC[NH+]2CC(C)CC(C)C2)=CC=C1C(=O)[O-]	REAL300004432792	0	51	0.0	-66.64	391.49	8.10	-58.54
CC1CC(C)C[NH+](CCCNC(=O)C2=CC(Br)=CC(C(=O)[O-])=C2)C1	REAL300004432793	0	49	0.0	-79.06	399.10	9.92	-69.14
CC1CC(C)C[NH+](CCCNC(=O)C2=CC=C(C(=O)[O-])C=C2)C1	REAL300004432794	0	49	0.0	-76.62	377.84	9.33	-67.29
CC1CC(C)C[NH+](CCCNC(=O)[C@H]2CC[C@@H](C(=O)[O-])C2)C1	REAL300004432795	0	52	0.0	-80.62	385.07	8.84	-71.78
CC1CC(C)C[NH+](CCCNC(=O)C2=CC=CC(CC(=O)[O-])=C2)C1	REAL300004432796	0	52	0.0	-79.70	399.99	10.08	-69.62
CC1CC(C)C[NH+](CCCNC(=O)C2=CC=CC=C2C2=CC=CC=C2C(=O)[O-])C1	REAL300004432797	0	59	0.0	-73.17	443.98	12.65	-60.52
CC1CC(C)C[NH+](CCCNC(=O)C2=C(CC(=O)[O-])OC=C2)C1	REAL300004432798	0	49	0.0	-77.77	380.27	8.23	-69.54
CC1=COC(CC(=O)[O-])=C1C(=O)NCCC[NH+]1CC(C)CC(C)C1	REAL300004432799	0	52	0.0	-59.11	407.12	8.86	-50.25
CC1CC(C)C[NH+](CCCNC(=O)C2=CC(C(=O)[O-])=CC=N2)C1	REAL300004432800	0	48	0.0	-74.10	375.42	7.61	-66.49
CC1CC(C)C[NH+](CCCNC(=O)C23CC(C(=O)[O-])(C2)C3)C1	REAL300004432801	0	50	0.0	-73.55	374.51	8.89	-64.66
CC1CC(C)C[NH+](CCCNC(=O)CC2CCC(C(=O)[O-])CC2)C1	REAL300004432802	0	58	0.0	-81.15	422.60	10.25	-70.90
CC1CC(C)C[NH+](CCCNC(=O)C23CCC(C(=O)[O-])(CC2)C3)C1	REAL300004432803	0	56	0.0	-84.08	411.79	9.70	-74.38
CC1CC(C)C[NH+](CCCNC(=O)C23CCC(C(=O)[O-])(CC2)CC3)C1	REAL300004432804	0	59	0.0	-77.38	414.21	10.19	-67.19
CC1CC(C)C[NH+](CCCNC(=O)CC(C)(C)CC(=O)[O-])C1	REAL300004432805	0	54	0.0	-74.34	386.96	8.74	-65.60
CC1CC(C)C[NH+](CCCNC(=O)C2=CC=NC3=C(C(=O)[O-])C=NN32)C1	REAL300004432806	0	51	0.0	-77.17	399.68	8.62	-68.55
CC1CC(C)C[NH+](CCCNC(=O)C2=C(CC(=O)[O-])C3=CC=CC=C3N2)C1	REAL300004432807	0	56	0.0	-83.22	429.97	10.02	-73.20
CC1CC(C)C[NH+](CCCNC(=O)C2=NOC(C(=O)[O-])=C2)C1	REAL300004432808	0	45	0.0	-65.03	358.69	6.88	-58.15
CC1CC(C)C[NH+](CCCNC(=O)C2(C(=O)[O-])CCCC2)C1	REAL300004432809	0	52	0.0	-59.02	379.62	8.93	-50.09
CC1CC(C)C[NH+](CCCNC(=O)CC2CCCC3=CC=C(C(=O)[O-])C=C32)C1	REAL300004432810	0	62	0.0	-74.50	456.73	12.21	-62.29
CC1=C(C(=O)NCCC[NH+]2CC(C)CC(C)C2)C=C(C(=O)[O-])O1	REAL300004432811	0	49	0.0	-68.95	380.98	8.44	-60.51
CC1=C(C(=O)[O-])OC(C(=O)NCCC[NH+]2CC(C)CC(C)C2)=C1	REAL300004432812	0	49	0.0	-64.73	382.19	8.29	-56.44
CC1CC(C)C[NH+](CCCNC(=O)CN2C=C(C(=O)[O-])C=N2)C1	REAL300004432813	0	49	0.0	-84.31	384.56	7.46	-76.85
CC1CC(C)C[NH+](CCCNC(=O)C2=CC=C(C=CC(=O)[O-])O2)C1	REAL300004432814	0	50	0.0	-68.10	397.37	8.90	-59.20
CC1CC(C)C[NH+](CCCNC(=O)C2(C(=O)[O-])CC3(CCC3)C2)C1	REAL300004432815	0	56	0.0	-56.29	408.98	10.02	-46.27
CC1CC(C)C[NH+](CCCNC(=O)C2=CC=C(OCC(=O)[O-])C=C2)C1	REAL300004432816	0	53	0.0	-76.31	408.85	9.60	-66.71
CC1CC(C)C[NH+](CCCNC(=O)C2CC(C(=O)[O-])=NN2C2=CC=CC=C2)C1	REAL300004432817	0	58	0.0	-83.66	445.92	9.87	-73.79
CC1CC(C)C[NH+](CCCNC(=O)CCSCC(=O)[O-])C1	REAL300004432818	0	49	0.0	-73.30	387.63	8.51	-64.79
CC1CC(C)C[NH+](CCCNC(=O)C2=CC=C(C(=O)[O-])C=N2)C1	REAL300004432819	0	48	0.0	-66.57	375.22	7.58	-58.99
CC1CC(C)C[NH+](CCCNC(=O)C2=CC(C(=O)[O-])=NN2C)C1	REAL300004432820	0	49	0.0	-74.40	380.28	6.97	-67.43
C[C@@H]1C[C@H](C(=O)NCCC[NH+]2CC(C)CC(C)C2)O[C@H]1C(=O)[O-]	REAL300004432821	0	53	0.0	-81.10	393.45	8.83	-72.27
CC1CC(C)C[NH+](CCCNC(=O)C(C)(C)CCC(=O)[O-])C1	REAL300004432822	0	54	0.0	-79.99	395.77	8.87	-71.12
CC1CC(C)C[NH+](CCCNC(=O)C2=CC=C(CC(=O)[O-])C=C2)C1	REAL300004432823	0	52	0.0	-73.57	400.02	10.09	-63.48
CC1CC(C)C[NH+](CCCNC(=O)C2=CC=C(C=CC(=O)[O-])C=C2)C1	REAL300004432824	0	53	0.0	-78.03	409.92	10.61	-67.42
CC1CC(C)C[NH+](CCCNC(=O)C=CC2=CC(C(=O)[O-])=CO2)C1	REAL300004432825	0	50	0.0	-76.50	396.89	8.76	-67.74
CC1CC(C)C[NH+](CCCNC(=O)C2=CC=CC=C2CCC(=O)[O-])C1	REAL300004432826	0	55	0.0	-80.94	412.81	10.85	-70.09
CC1CC(C)C[NH+](CCCNC(=O)COCC2=C(C(=O)[O-])N=CO2)C1	REAL300004432827	0	52	0.0	-85.11	410.57	5.06	-80.05
CC1CC(C)C[NH+](CCCNC(=O)C=CC2=CC=C(C(=O)[O-])O2)C1	REAL300004432828	0	50	0.0	-72.35	398.41	9.13	-63.22
CC1CC(C)C[NH+](CCCNC(=O)[C@H]2CC[C@@H](C(=O)[O-])C2)C1	REAL300004432829	0	52	0.0	-80.62	385.07	8.84	-71.78
CC1=CC=C(C(=O)NCCC[NH+]2CC(C)CC(C)C2)C=C1C(=O)[O-]	REAL300004432830	0	52	0.0	-85.78	393.81	9.85	-75.93
CC1CC(C)C[NH+](CCCNC(=O)C2=CN=CC(C(=O)[O-])=C2)C1	REAL300004432831	0	48	0.0	-78.54	372.96	7.52	-71.02
CC1=NC=C(C(=O)[O-])C=C1C(=O)NCCC[NH+]1CC(C)CC(C)C1	REAL300004432832	0	51	0.0	-63.19	389.26	8.18	-55.01
CC1CC(C)C[NH+](CCCNC(=O)CN2C=CC(C(=O)[O-])=N2)C1	REAL300004432833	0	49	0.0	-94.49	383.92	7.48	-87.01
CC1CC(C)C[NH+](CCCNC(=O)CCCN2C=CC(C(=O)[O-])=N2)C1	REAL300004432834	0	55	0.0	-94.59	427.49	8.85	-85.74
CC1CC(C)C[NH+](CCCNC(=O)[C@H]2CC[C@@H](CCC(=O)[O-])O2)C1	REAL300004432835	0	56	0.0	-84.17	420.92	9.21	-74.96
CC1CC(C)C[NH+](CCCNC(=O)CC[C@@H]2C[C@H](C(=O)[O-])CO2)C1	REAL300004432836	0	56	0.0	-75.28	413.90	8.11	-67.17
CC1=C(C(=O)NCCC[NH+]2CC(C)CC(C)C2)OC(C(=O)[O-])=C1	REAL300004432837	0	49	0.0	-64.71	382.05	8.39	-56.32
CC1CC(C)C[NH+](CCCNC(=O)[C@@H]2C3C=CC(CC3)[C@@H]2C(=O)[O-])C1	REAL300004432838	0	57	0.0	-55.07	401.21	10.60	-44.47
CC1CC(C)C[NH+](CCCNC(=O)[C@H]2CCCC[C@H]2C(=O)[O-])C1	REAL300004432839	0	55	0.0	-75.13	384.47	10.09	-65.04
CC1CC(C)C[NH+](CCCNC(=O)CN2CCCC(C(=O)[O-])C2)C1	REAL300004432840	1	57	0.0	-73.63	417.02	7.36	-66.27
CC1CC(C)C[NH+](CCCNC(=O)C2(C(=O)[O-])CC2C2=CC=CC=C2)C1	REAL300004432841	0	56	0.0	-53.25	417.82	11.15	-42.10
CC1CC(C)C[NH+](CCCNC(=O)C2=C(CC(=O)[O-])C3=CC=CC=C3N2)C1	REAL300004432842	0	56	0.0	-83.22	429.97	10.02	-73.20
CC1CC(C)C[NH+](CCCNC(=O)CN2C=C(C(=O)[O-])C3=CC=CC=C32)C1	REAL300004432843	0	56	0.0	-94.96	435.86	11.44	-83.52
CC1CC(C)C[NH+](CCCNC(=O)C2CC3(CC3C(=O)[O-])C2)C1	REAL300004432844	0	53	0.0	-82.88	400.60	9.68	-73.20
CC(C)[C@@]1(C(=O)[O-])C[C@@H]1C(=O)NCCC[NH+]1CC(C)CC(C)C1	REAL300004432845	0	55	0.0	-79.45	402.39	10.06	-69.39
CC1=CC=C(C(=O)[O-])C=C1C(=O)NCCC[NH+]1CC(C)CC(C)C1	REAL300004432846	0	52	0.0	-64.52	393.86	9.99	-54.53
CC1CC(C)C[NH+](CCCNC(=O)C2CC(C)(C(=O)[O-])C2)C1	REAL300004432847	0	52	0.0	-68.17	387.01	8.72	-59.45
CC1CC(C)C[NH+](CCCNC(=O)C2=C(C(=O)[O-])SC=C2)C1	REAL300004432848	0	46	0.0	-82.71	365.60	9.25	-73.46
CC1CC(C)C[NH+](CCCNC(=O)C2=CC(C(=O)[O-])=NN2)C1	REAL300004432849	0	46	0.0	-80.99	361.68	5.74	-75.25
CC1=C(C(=O)[O-])C=NC=C1C(=O)NCCC[NH+]1CC(C)CC(C)C1	REAL300004432850	0	51	0.0	-76.31	383.51	8.08	-68.23
CC1=CC(C(=O)[O-])=CC=C1C(=O)NCCC[NH+]1CC(C)CC(C)C1	REAL300004432851	0	52	0.0	-76.59	393.83	9.99	-66.60
CC1CC(C)C[NH+](CCCNC(=O)C2=CC=C(C(=O)[O-])C=C2Cl)C1	REAL300004432852	0	49	0.0	-75.47	390.30	9.82	-65.65
CC1CC(C)C[NH+](CCCNC(=O)C2CC3(CC(C(=O)[O-])C3)C2)C1	REAL300004432853	0	56	0.0	-78.10	418.78	10.17	-67.93
COC1=CC(C(=O)[O-])=NC(C(=O)NCCC[NH+]2CC(C)CC(C)C2)=C1	REAL300004432854	0	52	0.0	-61.33	405.67	6.92	-54.41
CC1CC(C)C[NH+](CCCNC(=O)C2=CC=C(C(=O)[O-])N2C)C1	REAL300004432855	0	50	0.0	-76.79	380.44	8.53	-68.26
CC1CC(C)C[NH+](CCCNC(=O)C2(C(=O)[O-])CC=CC2)C1	REAL300004432856	0	50	0.0	-58.99	373.83	8.81	-50.18
CC1CC(C)C[NH+](CCCNC(=O)C2=CC=C(CCC(=O)[O-])C=C2)C1	REAL300004432857	0	55	0.0	-75.75	421.42	10.89	-64.86
CC1=NNC(C(=O)NCCC[NH+]2CC(C)CC(C)C2)=C1C(=O)[O-]	REAL300004432858	0	49	0.0	-78.66	373.35	7.13	-71.53
CC1CC(C)C[NH+](CCCNC(=O)CC2(CC(=O)[O-])CC2)C1	REAL300004432859	0	52	0.0	-67.71	389.39	9.05	-58.66
CC1CC(C)C[NH+](CCCNC(=O)C2CC3(C2)C(C(=O)[O-])C3(F)F)C1	REAL300004432860	0	53	0.0	-75.00	411.88	9.82	-65.18
CC1CC(C)C[NH+](CCCNC(=O)C2=CSC(C(=O)[O-])=N2)C1	REAL300004432861	0	45	0.0	-60.93	367.49	6.45	-54.48
CC1=C(C(=O)NCCC[NH+]2CC(C)CC(C)C2)C=C(C(=O)[O-])S1	REAL300004432862	0	49	0.0	-65.65	387.10	9.15	-56.50
CC1CC(C)C[NH+](CCCNC(=O)C2=CC3=C(SC(C(=O)[O-])=C3)S2)C1	REAL300004432863	0	49	0.0	-77.44	407.63	9.89	-67.55
COC1=CC(C(=O)[O-])=C(Cl)C(C(=O)NCCC[NH+]2CC(C)CC(C)C2)=C1	REAL300004432864	0	53	0.0	-79.34	415.55	8.99	-70.35
CC1=C(C(=O)[O-])C=CC(F)=C1C(=O)NCCC[NH+]1CC(C)CC(C)C1	REAL300004432865	0	52	0.0	-67.20	401.74	9.61	-57.59
CC1CC(C)C[NH+](CCCNC(=O)C2=CC3=C(C(=O)[O-])C=CC=C3S2)C1	REAL300004432866	0	52	0.0	-84.84	412.99	10.59	-74.25
CC1CC(C)C[NH+](CCCNC(=O)CCC2=CC=CN=C2C(=O)[O-])C1	REAL300004432867	0	54	0.0	-76.94	411.38	8.77	-68.17
CC1CC(C)C[NH+](CCCNC(=O)C23CC(C(=O)[O-])(C2)CO3)C1	REAL300004432868	0	51	0.0	-69.25	381.40	6.88	-62.37
CC1CC(C)C[NH+](CCCNC(=O)/C=C/C2=CC=C(C(=O)[O-])C=C2)C1	REAL300004432869	0	53	0.0	-79.99	412.36	10.51	-69.48
CC1CC(C)C[NH+](CCCNC(=O)C2(C(=O)[O-])CC3(CCC3)C2)C1	REAL300004432870	0	56	0.0	-56.29	408.98	10.02	-46.27
CC1CC(C)C[NH+](CCCNC(=O)C2=C(C(=O)[O-])C=NN2C)C1	REAL300004432871	0	49	0.0	-72.95	383.79	6.74	-66.21
CC1CC(C)C[NH+](CCCNC(=O)C2=CC3=C(N2)C(C(=O)[O-])=CS3)C1	REAL300004432872	0	50	0.0	-66.97	402.99	8.33	-58.64
CC1CC(C)C[NH+](CCCNC(=O)C2=CC3=C(C=C(C(=O)[O-])S3)N2)C1	REAL300004432873	0	50	0.0	-77.94	403.18	8.46	-69.48
CC1CC(C)C[NH+](CCCNC(=O)C2=CC3=C(N2)C(C(=O)[O-])=CO3)C1	REAL300004432874	0	50	0.0	-68.70	394.34	7.47	-61.23
CC1=C(C(=O)[O-])C=CC=C1C(=O)NCCC[NH+]1CC(C)CC(C)C1	REAL300004432875	0	52	0.0	-83.27	387.97	9.88	-73.39
CC1CC(C)C[NH+](CCCNC(=O)C=CC2=CC=C(C(=O)[O-])N=C2)C1	REAL300004432876	0	52	0.0	-81.43	408.10	8.73	-72.70
C=C1CCC1(C(=O)[O-])C(=O)NCCC[NH+]1CC(C)CC(C)C1	REAL300004432877	0	50	0.0	-58.38	379.20	8.69	-49.69
CC1CC(C)C[NH+](CCCNC(=O)C2=CC(C(=O)[O-])=CS2)C1	REAL300004432878	0	46	0.0	-81.04	371.04	8.33	-72.71
CC1CC(C)C[NH+](CCCNC(=O)[C@@H]2[C@H]3CC[C@H](O3)[C@@H]2C(=O)[O-])C1	REAL300004432879	0	54	0.0	-68.47	397.59	7.64	-60.83
CC1CC(C)C[NH+](CCCNC(=O)C2=CC=CC3=C(C(=O)[O-])C=CC=C23)C1	REAL300004432880	0	55	0.0	-83.18	413.82	11.38	-71.80
CC(C)[C@]1(C(=O)NCCC[NH+]2CC(C)CC(C)C2)C[C@H]1C(=O)[O-]	REAL300004432881	0	55	0.0	-63.33	407.78	9.53	-53.80
CC1=CC(C(=O)[O-])=CC=C1CC(=O)NCCC[NH+]1CC(C)CC(C)C1	REAL300004432882	0	55	0.0	-87.90	419.22	10.46	-77.44
CC1CC(C)C[NH+](CCCNC(=O)CC2=CC(C(=O)[O-])=CS2)C1	REAL300004432883	0	49	0.0	-83.49	394.06	9.13	-74.36
CC1CC(C)C[NH+](CCCNC(=O)CC2=CC=C(C(=O)[O-])C(F)=C2)C1	REAL300004432884	0	52	0.0	-89.34	407.03	10.03	-79.31
CC1CC(C)C[NH+](CCCNC(=O)[C@H]2[C@@H](C(=O)[O-])C2(C)C)C1	REAL300004432885	0	52	0.0	-68.84	378.39	8.91	-59.93
CC1CC(C)C[NH+](CCCNC(=O)C2=C3CCCCC3=C(C(=O)[O-])S2)C1	REAL300004432886	0	56	0.0	-69.78	426.82	10.85	-58.93
CC1CC(C)C[NH+](CCCNC(=O)C23CCC(C(=O)[O-])(CC2)CC3)C1	REAL300004432887	0	59	0.0	-77.38	414.21	10.19	-67.19
C[NH+]1CCN(CC(NC(=O)C2=CC=C(C(=O)[O-])C=C2)C2=CC=CC=C2)CC1	REAL300004432888	0	52	0.0	-72.52	410.71	9.24	-63.28
C[NH+]1CCN(CC(NC(=O)C2=CC=CC(OCC(=O)[O-])=C2)C2=CC=CC=C2)CC1	REAL300004432889	0	56	0.0	-80.71	441.80	9.52	-71.19
C[NH+]1CCN(CC(NC(=O)C2=CC=CC(C(=O)[O-])=C2)C2=CC=CC=C2)CC1	REAL300004432890	0	52	0.0	-83.92	411.17	9.30	-74.62
C[NH+]1CCN(CC(NC(=O)C2=CC=C(C(=O)[O-])S2)C2=CC=CC=C2)CC1	REAL300004432891	0	49	0.0	-66.27	405.46	8.45	-57.82
C[NH+]1CCN(CC(NC(=O)C2=CC=CC(C(=O)[O-])=N2)C2=CC=CC=C2)CC1	REAL300004432892	0	51	0.0	-61.60	408.83	7.50	-54.10
C[NH+]1CCN(CC(NC(=O)CCC2=CC=C(C(=O)[O-])C=C2)C2=CC=CC=C2)CC1	REAL300004432893	0	58	0.0	-78.50	456.79	10.71	-67.79
C[NH+]1CCN(CC(NC(=O)C2=CC=NC(C(=O)[O-])=C2)C2=CC=CC=C2)CC1	REAL300004432894	0	51	0.0	-85.58	407.25	7.52	-78.06
C[NH+]1CCN(CC(NC(=O)C=CC2=CC=C(C(=O)[O-])C=C2)C2=CC=CC=C2)CC1	REAL300004432895	0	56	0.0	-77.63	445.24	10.43	-67.20
C[NH+]1CCN(CC(NC(=O)C2=CC=C(C(=O)[O-])O2)C2=CC=CC=C2)CC1	REAL300004432896	0	49	0.0	-61.51	397.68	7.71	-53.80
C[NH+]1CCN(CC(NC(=O)CCC2=CC=CC=C2C(=O)[O-])C2=CC=CC=C2)CC1	REAL300004432897	0	58	0.0	-77.49	448.14	10.44	-67.05
C[NH+]1CCN(CC(NC(=O)CC2=CC=CC(C(=O)[O-])=C2)C2=CC=CC=C2)CC1	REAL300004432898	0	55	0.0	-89.06	435.38	9.91	-79.15
C[NH+]1CCN(CC(NC(=O)C2CCCC(C(=O)[O-])C2)C2=CC=CC=C2)CC1	REAL300004432899	0	58	0.0	-84.12	430.31	9.33	-74.79
C[NH+]1CCN(CC(NC(=O)C2=CC=C(C(=O)[O-])N=C2)C2=CC=CC=C2)CC1	REAL300004432900	0	51	0.0	-72.03	406.59	7.45	-64.58
C[NH+]1CCN(CC(NC(=O)C2=CC=C(C(=O)[O-])C=N2)C2=CC=CC=C2)CC1	REAL300004432901	0	51	0.0	-63.67	408.65	7.58	-56.09
C[NH+]1CCN(CC(NC(=O)CC(C)(C)CC(=O)[O-])C2=CC=CC=C2)CC1	REAL300004432902	0	57	0.0	-73.21	420.33	8.72	-64.49
C[NH+]1CCN(CC(NC(=O)C2=CC=C(C(=O)[O-])C=C2F)C2=CC=CC=C2)CC1	REAL300004432903	0	52	0.0	-73.35	415.69	9.37	-63.98
C[NH+]1CCN(CC(NC(=O)C2=CN=C(C(=O)[O-])C=N2)C2=CC=CC=C2)CC1	REAL300004432904	0	50	0.0	-65.97	404.23	5.73	-60.24
C[NH+]1CCN(CC(NC(=O)[C@H]2CC[C@H](C(=O)[O-])CC2)C2=CC=CC=C2)CC1	REAL300004432905	0	58	0.0	-73.76	436.85	9.47	-64.29
C[NH+]1CCN(CC(NC(=O)C2CCC(C(=O)[O-])CC2)C2=CC=CC=C2)CC1	REAL300004432906	0	58	0.0	-73.80	436.84	9.47	-64.33
C[NH+]1CCN(CC(NC(=O)CC2=CC=C(C(=O)[O-])C=C2)C2=CC=CC=C2)CC1	REAL300004432907	0	55	0.0	-86.19	435.39	9.90	-76.29
C[NH+]1CCN(CC(NC(=O)CN2C=C(C(=O)[O-])N=N2)C2=CC=CC=C2)CC1	REAL300004432908	0	51	0.0	-87.56	412.97	5.95	-81.61
CC1=NC(C(=O)NC(CN2CC[NH+](C)CC2)C2=CC=CC=C2)=CC=C1C(=O)[O-]	REAL300004432909	0	54	0.0	-63.87	424.88	8.04	-55.83
C[NH+]1CCN(CC(NC(=O)C2=CC=C(C(=O)[O-])C=C2)C2=CC=CC=C2)CC1	REAL300004432910	0	52	0.0	-72.52	410.71	9.24	-63.28
C[NH+]1CCN(CC(NC(=O)[C@H]2CC[C@@H](C(=O)[O-])C2)C2=CC=CC=C2)CC1	REAL300004432911	0	55	0.0	-76.60	418.38	8.78	-67.82
C[NH+]1CCN(CC(NC(=O)C2=CC=CC(CC(=O)[O-])=C2)C2=CC=CC=C2)CC1	REAL300004432912	0	55	0.0	-79.00	432.89	10.01	-68.99
C[NH+]1CCN(CC(NC(=O)C2=C(CC(=O)[O-])OC=C2)C2=CC=CC=C2)CC1	REAL300004432913	0	52	0.0	-79.81	413.17	8.15	-71.66
CC1=COC(CC(=O)[O-])=C1C(=O)NC(CN1CC[NH+](C)CC1)C1=CC=CC=C1	REAL300004432914	0	55	0.0	-81.74	440.44	8.82	-72.92
C[NH+]1CCN(CC(NC(=O)C2=CC(C(=O)[O-])=CC=N2)C2=CC=CC=C2)CC1	REAL300004432915	0	51	0.0	-72.53	408.75	7.58	-64.95
C[NH+]1CCN(CC(NC(=O)CC2CCC(C(=O)[O-])CC2)C2=CC=CC=C2)CC1	REAL300004432916	0	61	0.0	-80.43	455.52	10.16	-70.27
C[NH+]1CCN(CC(NC(=O)CC(C)(C)CC(=O)[O-])C2=CC=CC=C2)CC1	REAL300004432917	0	57	0.0	-73.21	420.33	8.72	-64.49
C[NH+]1CCN(CC(NC(=O)CCCC(=O)[O-])C2=CC=CC=C2)CC1	REAL300004432918	0	51	0.0	-76.60	397.97	7.89	-68.71
CC(CC(=O)[O-])CC(=O)NC(CN1CC[NH+](C)CC1)C1=CC=CC=C1	REAL300004432919	0	54	0.0	-76.16	410.58	8.35	-67.81
C[NH+]1CCN(CC(NC(=O)C2=NOC(C(=O)[O-])=C2)C2=CC=CC=C2)CC1	REAL300004432920	0	48	0.0	-62.06	392.11	6.87	-55.19
CC1=C(C(=O)NC(CN2CC[NH+](C)CC2)C2=CC=CC=C2)C=C(C(=O)[O-])O1	REAL300004432921	0	52	0.0	-65.74	414.30	8.43	-57.31
CC1=C(C(=O)[O-])OC(C(=O)NC(CN2CC[NH+](C)CC2)C2=CC=CC=C2)=C1	REAL300004432922	0	52	0.0	-61.87	415.59	8.29	-53.58
C[NH+]1CCN(CC(NC(=O)CN2C=C(C(=O)[O-])C=N2)C2=CC=CC=C2)CC1	REAL300004432923	0	52	0.0	-82.96	417.89	7.44	-75.52
C[NH+]1CCN(CC(NC(=O)C2=CC=C(C=CC(=O)[O-])O2)C2=CC=CC=C2)CC1	REAL300004432924	0	53	0.0	-65.18	430.27	8.82	-56.36
C[NH+]1CCN(CC(NC(=O)C2=CC=C(OCC(=O)[O-])C=C2)C2=CC=CC=C2)CC1	REAL300004432925	0	56	0.0	-72.99	441.73	9.53	-63.46
C[NH+]1CCN(CC(NC(=O)CCSCC(=O)[O-])C2=CC=CC=C2)CC1	REAL300004432926	0	52	0.0	-71.44	421.00	8.48	-62.96
C[NH+]1CCN(CC(NC(=O)C2=CC=C(C(=O)[O-])C=N2)C2=CC=CC=C2)CC1	REAL300004432927	0	51	0.0	-63.67	408.65	7.58	-56.09
C[NH+]1CCN(CC(NC(=O)COCC(=O)[O-])C2=CC=CC=C2)CC1	REAL300004432928	0	49	0.0	-78.60	390.10	7.14	-71.46
CN1N=C(C(=O)[O-])C=C1C(=O)NC(CN1CC[NH+](C)CC1)C1=CC=CC=C1	REAL300004432929	0	52	0.0	-70.64	413.05	6.91	-63.73
C[C@@H]1C[C@H](C(=O)NC(CN2CC[NH+](C)CC2)C2=CC=CC=C2)O[C@H]1C(=O)[O-]	REAL300004432930	0	56	0.0	-83.63	433.06	8.73	-74.90
C[NH+]1CCN(CC(NC(=O)C2=CC=C(CC(=O)[O-])C=C2)C2=CC=CC=C2)CC1	REAL300004432931	0	55	0.0	-72.20	432.90	10.01	-62.19
C[NH+]1CCN(CC(NC(=O)C2=CC=C(C=CC(=O)[O-])C=C2)C2=CC=CC=C2)CC1	REAL300004432932	0	56	0.0	-74.60	442.80	10.53	-64.07
C[NH+]1CCN(CC(NC(=O)C=CC2=CC(C(=O)[O-])=CO2)C2=CC=CC=C2)CC1	REAL300004432933	0	53	0.0	-74.38	429.79	8.69	-65.69
C[NH+]1CCN(CC(NC(=O)C=CC2=CC=C(C(=O)[O-])O2)C2=CC=CC=C2)CC1	REAL300004432934	0	53	0.0	-69.22	431.31	9.05	-60.17
C[NH+]1CCN(CC(NC(=O)[C@H]2CC[C@@H](C(=O)[O-])C2)C2=CC=CC=C2)CC1	REAL300004432935	0	55	0.0	-76.60	418.38	8.78	-67.82
CC1=CC=C(C(=O)NC(CN2CC[NH+](C)CC2)C2=CC=CC=C2)C=C1C(=O)[O-]	REAL300004432936	0	55	0.0	-82.74	426.71	9.78	-72.96
C[NH+]1CCN(CC(NC(=O)C2=CN=CC(C(=O)[O-])=C2)C2=CC=CC=C2)CC1	REAL300004432937	0	51	0.0	-74.65	405.87	7.45	-67.20
CC1=NC=C(C(=O)[O-])C=C1C(=O)NC(CN1CC[NH+](C)CC1)C1=CC=CC=C1	REAL300004432938	0	54	0.0	-59.24	422.50	8.21	-51.03
C[NH+]1CCN(CC(NC(=O)CN2C=CC(C(=O)[O-])=N2)C2=CC=CC=C2)CC1	REAL300004432939	0	52	0.0	-89.89	416.80	7.39	-82.50
C[NH+]1CCN(CC(NC(=O)CCCN2C=CC(C(=O)[O-])=N2)C2=CC=CC=C2)CC1	REAL300004432940	0	58	0.0	-91.71	460.41	8.76	-82.95
C[NH+]1CCN(CC(NC(=O)[C@H]2CC[C@H]2C(=O)[O-])C2=CC=CC=C2)CC1	REAL300004432941	0	52	0.0	-66.82	398.40	8.23	-58.59
C[NH+]1CCN(CC(NC(=O)[C@H]2CC[C@@H](CCC(=O)[O-])O2)C2=CC=CC=C2)CC1	REAL300004432942	0	59	0.0	-82.85	454.99	9.23	-73.62
C[NH+]1CCN(CC(NC(=O)CC[C@@H]2C[C@H](C(=O)[O-])CO2)C2=CC=CC=C2)CC1	REAL300004432943	0	59	0.0	-77.02	453.50	8.03	-68.99
C[NH+]1CCN(CC(NC(=O)[C@H]2CC[C@H]2C(=O)[O-])C2=CC=CC=C2)CC1	REAL300004432944	0	52	0.0	-66.82	398.40	8.23	-58.59
C[NH+]1CCN(CC(NC(=O)[C@H]2C[C@H]2C(=O)[O-])C2=CC=CC=C2)CC1	REAL300004432945	0	49	0.0	-80.43	381.98	8.73	-71.70
CC1=C(C(=O)NC(CN2CC[NH+](C)CC2)C2=CC=CC=C2)OC(C(=O)[O-])=C1	REAL300004432946	0	52	0.0	-61.93	415.48	8.39	-53.54
C[NH+]1CCN(CC(NC(=O)[C@@H]2C3C=CC(CC3)[C@@H]2C(=O)[O-])C2=CC=CC=C2)CC1	REAL300004432947	0	60	0.0	-66.67	440.18	10.06	-56.61
CCC(C(=O)[O-])C(=O)NC(CN1CC[NH+](C)CC1)C1=CC=CC=C1	REAL300004432948	0	51	0.0	-62.35	389.42	7.89	-54.46
CC(C)C(C(=O)[O-])C(=O)NC(CN1CC[NH+](C)CC1)C1=CC=CC=C1	REAL300004432949	0	54	0.0	-65.33	412.03	8.29	-57.04
C[NH+]1CCN(CC(NC(=O)[C@H]2CCCC[C@H]2C(=O)[O-])C2=CC=CC=C2)CC1	REAL300004432950	0	58	0.0	-70.55	424.62	10.04	-60.51
CN1CCN(CC(NC(=O)C[N@@H+]2CCCC(C(=O)[O-])C2)C2=CC=CC=C2)CC1	REAL300004432951	1	60	0.0	-47.53	449.31	7.16	-40.37
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CC1=CC=C(C(=O)[O-])C=C1C(=O)NC(CN1CC[NH+](C)CC1)C1=CC=CC=C1	REAL300004432956	0	55	0.0	-60.93	427.08	10.03	-50.90
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CC1=C(C(=O)[O-])C=NC=C1C(=O)NC(CN1CC[NH+](C)CC1)C1=CC=CC=C1	REAL300004432959	0	54	0.0	-73.27	416.86	8.09	-65.18
CCCC(C(=O)[O-])C(=O)NC(CN1CC[NH+](C)CC1)C1=CC=CC=C1	REAL300004432960	0	54	0.0	-62.62	410.92	8.67	-53.95
CC1=CC(C(=O)[O-])=CC=C1C(=O)NC(CN1CC[NH+](C)CC1)C1=CC=CC=C1	REAL300004432961	0	55	0.0	-72.88	427.07	10.03	-62.85
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COC1=CC(C(=O)[O-])=NC(C(=O)NC(CN2CC[NH+](C)CC2)C2=CC=CC=C2)=C1	REAL300004432963	0	55	0.0	-59.69	438.56	6.84	-52.85
CN1C(C(=O)[O-])=CC=C1C(=O)NC(CN1CC[NH+](C)CC1)C1=CC=CC=C1	REAL300004432964	0	53	0.0	-70.67	410.65	8.53	-62.14
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COC(C(=O)[O-])C(=O)NC(CN1CC[NH+](C)CC1)C1=CC=CC=C1	REAL300004432968	0	49	0.0	-66.82	387.21	6.99	-59.83
C[NH+]1CCN(CC(NC(=O)[C@@]2(C)C[C@H]2C(=O)[O-])C2=CC=CC=C2)CC1	REAL300004432969	0	52	0.0	-68.02	406.62	8.20	-59.82
CC1=C(C(=O)NC(CN2CC[NH+](C)CC2)C2=CC=CC=C2)C=C(C(=O)[O-])S1	REAL300004432970	0	52	0.0	-62.86	421.15	9.09	-53.77
C[NH+]1CCN(CC(NC(=O)CCC2=CC=CN=C2C(=O)[O-])C2=CC=CC=C2)CC1	REAL300004432971	0	57	0.0	-66.63	444.28	8.69	-57.94
CC(C(=O)[O-])C(=O)NC(CN1CC[NH+](C)CC1)C1=CC=CC=C1	REAL300004432972	0	48	0.0	-75.36	372.26	7.96	-67.40
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CC1=C(C(=O)[O-])C=CC=C1C(=O)NC(CN1CC[NH+](C)CC1)C1=CC=CC=C1	REAL300004432975	0	55	0.0	-82.01	421.37	9.82	-72.19
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C[NH+]1CCN(CC(NC(=O)CC2=CC(C(=O)[O-])=CS2)C2=CC=CC=C2)CC1	REAL300004432981	0	52	0.0	-86.43	426.94	9.04	-77.39
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C[NH+]1CCN(CC(NC(=O)[C@H]2[C@@H](C(=O)[O-])C2(C)C)C2=CC=CC=C2)CC1	REAL300004432983	0	55	0.0	-57.11	416.65	8.76	-48.35
CC(C[NH+]1CCCCC1)NC(=O)C1=CC=CC(OCC(=O)[O-])=C1	REAL300004432984	0	47	0.0	-82.45	364.43	8.83	-73.62
CC(C[NH+]1CCCCC1)NC(=O)C1=CC=CC=C1SC(C)C(=O)[O-]	REAL300004432985	0	50	0.0	-81.77	385.80	10.23	-71.54
CCOC1=CC(C(=O)NC(C)C[NH+]2CCCCC2)=CC=C1OCC(=O)[O-]	REAL300004432986	0	54	0.0	-80.73	415.41	9.52	-71.21
CC(C[NH+]1CCCCC1)NC(=O)CCC1=CC=C(C(=O)[O-])C=C1	REAL300004432987	0	49	0.0	-78.99	379.41	10.04	-68.95
CC(C[NH+]1CCCCC1)NC(=O)C=CC1=CC=C(C(=O)[O-])C=C1	REAL300004432988	0	47	0.0	-79.46	367.32	9.71	-69.75
CC(C[NH+]1CCCCC1)NC(=O)CNS(=O)(=O)C1=CC=C(C(=O)[O-])C=C1	REAL300004432989	0	51	0.0	-76.44	412.07	4.94	-71.50
CC(C[NH+]1CCCCC1)NC(=O)C1=CC(C(=O)[O-])=CC([N+](=O)[O-])=C1	REAL300004432990	0	45	0.0	-59.63	361.63	9.27	-50.36
CC(C[NH+]1CCCCC1)NC(=O)C1=CC(C(=O)[O-])=CC([N+](=O)[O-])=C1	REAL300004432991	0	45	0.0	-59.63	361.63	9.27	-50.36
CC1=C(C(=O)[O-])C=NN1C1=CC=C(C(=O)NC(C)C[NH+]2CCCCC2)C=C1	REAL300004432992	0	53	0.0	-82.69	408.04	10.02	-72.67
CC(C[NH+]1CCCCC1)NC(=O)C1=CC(C(=O)[O-])=NN1C1=CC=CC=C1	REAL300004432993	0	50	0.0	-74.73	391.58	9.57	-65.16
CC(C[NH+]1CCCCC1)NC(=O)CCC1=CC=CC=C1C(=O)[O-]	REAL300004432994	0	49	0.0	-62.86	371.11	9.82	-53.04
CC1=CC(C(=O)NC(C)C[NH+]2CCCCC2)=CC(C)=C1OCC(=O)[O-]	REAL300004432995	0	53	0.0	-77.96	408.44	10.39	-67.57
CC(C[NH+]1CCCCC1)NC(=O)CC1=CC=CC(C(=O)[O-])=C1	REAL300004432996	0	46	0.0	-80.67	357.72	9.13	-71.54
CC(C[NH+]1CCCCC1)NC(=O)C1=CC=C(C(=O)[O-])C=C1F	REAL300004432997	0	43	0.0	-76.34	337.32	8.59	-67.75
CC(C[NH+]1CCCCC1)NC(=O)CC1=CC=C(C(=O)[O-])C=C1	REAL300004432998	0	46	0.0	-87.02	358.02	9.23	-77.79
CC1=NC(C(=O)NC(C)C[NH+]2CCCCC2)=CC=C1C(=O)[O-]	REAL300004432999	0	45	0.0	-63.50	346.72	7.26	-56.24
CC(C[NH+]1CCCCC1)NC(=O)C1=CC(Br)=CC(C(=O)[O-])=C1	REAL300004433000	0	43	0.0	-77.54	354.76	9.20	-68.34
CC(C[NH+]1CCCCC1)NC(=O)C1=CC=CC(CC(=O)[O-])=C1	REAL300004433001	0	46	0.0	-77.37	355.24	9.22	-68.15
CC(C[NH+]1CCCCC1)NC(=O)C1=CC=CC=C1C1=CC=CC=C1C(=O)[O-]	REAL300004433002	0	53	0.0	-72.65	398.84	11.91	-60.74
CC1=COC(CC(=O)[O-])=C1C(=O)NC(C)C[NH+]1CCCCC1	REAL300004433003	0	46	0.0	-44.27	355.53	7.80	-36.47
CC(C[NH+]1CCCCC1)NC(=O)CC1CCC(C(=O)[O-])CC1	REAL300004433004	0	52	0.0	-80.81	377.85	9.40	-71.41
CC(C[NH+]1CCCCC1)NC(=O)C12CCC(C(=O)[O-])(CC1)C2	REAL300004433005	0	50	0.0	-84.11	367.20	8.94	-75.17
CC(C[NH+]1CCCCC1)NC(=O)C12CCC(C(=O)[O-])(CC1)CC2	REAL300004433006	0	53	0.0	-77.70	377.02	9.49	-68.21
CC(C[NH+]1CCCCC1)NC(=O)C1=CC=NC2=C(C(=O)[O-])C=NN21	REAL300004433007	0	45	0.0	-72.32	354.66	7.84	-64.48
CC(C[NH+]1CCCCC1)NC(=O)C1=C(CC(=O)[O-])C2=CC=CC=C2N1	REAL300004433008	0	50	0.0	-82.81	384.95	9.24	-73.57
CC(C[NH+]1CCCCC1)NC(=O)CC1CCCC2=CC=C(C(=O)[O-])C=C21	REAL300004433009	0	56	0.0	-71.85	412.29	11.51	-60.34
CC(C[NH+]1CCCCC1)NC(=O)C1=CC=C(C=CC(=O)[O-])O1	REAL300004433010	0	44	0.0	-64.16	352.35	8.11	-56.05
CC(C[NH+]1CCCCC1)NC(=O)C1(C(=O)[O-])CC2(CCC2)C1	REAL300004433011	0	50	0.0	-53.05	364.19	9.15	-43.90
CC(C[NH+]1CCCCC1)NC(=O)C1=CC=C(OCC(=O)[O-])C=C1	REAL300004433012	0	47	0.0	-75.27	364.05	8.75	-66.52
CC(C[NH+]1CCCCC1)NC(=O)C1CC(C(=O)[O-])=NN1C1=CC=CC=C1	REAL300004433013	0	52	0.0	-86.79	401.52	9.13	-77.66
CC(C[NH+]1CCCCC1)NC(=O)C1=CC=C(CC(=O)[O-])C=C1	REAL300004433014	0	46	0.0	-70.78	355.23	9.23	-61.55
CC(C[NH+]1CCCCC1)NC(=O)C1=CC=C(C=CC(=O)[O-])C=C1	REAL300004433015	0	47	0.0	-77.09	365.13	9.75	-67.34
CC(C[NH+]1CCCCC1)NC(=O)C=CC1=CC(C(=O)[O-])=CO1	REAL300004433016	0	44	0.0	-75.04	352.41	8.00	-67.04
CC(C[NH+]1CCCCC1)NC(=O)C1=CC=CC=C1CCC(=O)[O-]	REAL300004433017	0	49	0.0	-80.07	368.33	10.10	-69.97
CC(C[NH+]1CCCCC1)NC(=O)COCC1=C(C(=O)[O-])N=CO1	REAL300004433018	0	46	0.0	-84.76	365.58	4.26	-80.50
CC(C[NH+]1CCCCC1)NC(=O)C=CC1=CC=C(C(=O)[O-])O1	REAL300004433019	0	44	0.0	-69.24	353.66	8.26	-60.98
CC1=CC=C(C(=O)NC(C)C[NH+]2CCCCC2)C=C1C(=O)[O-]	REAL300004433020	0	46	0.0	-84.83	349.33	9.09	-75.74
CC1=NC=C(C(=O)[O-])C=C1C(=O)NC(C)C[NH+]1CCCCC1	REAL300004433021	0	45	0.0	-59.18	344.56	7.36	-51.82
CC(C[NH+]1CCCCC1)NC(=O)CCCN1C=CC(C(=O)[O-])=N1	REAL300004433022	0	49	0.0	-93.09	382.48	8.06	-85.03
CC(C[NH+]1CCCCC1)NC(=O)[C@H]1CC[C@@H](CCC(=O)[O-])O1	REAL300004433023	0	50	0.0	-83.18	377.03	8.50	-74.68
CC(C[NH+]1CCCCC1)NC(=O)CC[C@@H]1C[C@H](C(=O)[O-])CO1	REAL300004433024	0	50	0.0	-72.50	376.01	7.37	-65.13
CC(C[NH+]1CCCCC1)NC(=O)[C@@H]1C2C=CC(CC2)[C@@H]1C(=O)[O-]	REAL300004433025	0	51	0.0	-47.57	345.69	9.99	-37.58
CC(C[NH+]1CCCCC1)NC(=O)CN1CCCC(C(=O)[O-])C1	REAL300004433026	1	51	0.0	-72.50	372.53	6.60	-65.90
CC(C[NH+]1CCCCC1)NC(=O)C1(C(=O)[O-])CC1C1=CC=CC=C1	REAL300004433027	0	50	0.0	-41.47	373.39	10.41	-31.06
CC(C[NH+]1CCCCC1)NC(=O)C1=C(CC(=O)[O-])C2=CC=CC=C2N1	REAL300004433028	0	50	0.0	-82.81	384.95	9.24	-73.57
CC(C[NH+]1CCCCC1)NC(=O)CN1C=C(C(=O)[O-])C2=CC=CC=C21	REAL300004433029	0	50	0.0	-93.83	390.81	10.64	-83.19
CC1=CC=C(C(=O)[O-])C=C1C(=O)NC(C)C[NH+]1CCCCC1	REAL300004433030	0	46	0.0	-59.58	349.14	9.18	-50.40
CC1=C(C(=O)[O-])C=NC=C1C(=O)NC(C)C[NH+]1CCCCC1	REAL300004433031	0	45	0.0	-75.55	338.57	7.30	-68.25
CC1=CC(C(=O)[O-])=CC=C1C(=O)NC(C)C[NH+]1CCCCC1	REAL300004433032	0	46	0.0	-75.02	349.36	9.23	-65.79
CC(C[NH+]1CCCCC1)NC(=O)C1=CC=C(C(=O)[O-])C=C1Cl	REAL300004433033	0	43	0.0	-74.59	345.28	9.03	-65.56
CC(C[NH+]1CCCCC1)NC(=O)C1CC2(CC(C(=O)[O-])C2)C1	REAL300004433034	0	50	0.0	-77.03	374.28	9.41	-67.62
COC1=CC(C(=O)[O-])=NC(C(=O)NC(C)C[NH+]2CCCCC2)=C1	REAL300004433035	0	46	0.0	-54.66	360.91	6.06	-48.60
CC(C[NH+]1CCCCC1)NC(=O)C1=CC=C(CCC(=O)[O-])C=C1	REAL300004433036	0	49	0.0	-74.47	376.63	10.04	-64.43
CC(C[NH+]1CCCCC1)NC(=O)C1CC2(C1)C(C(=O)[O-])C2(F)F	REAL300004433037	0	47	0.0	-75.53	367.13	8.96	-66.57
CC1=C(C(=O)NC(C)C[NH+]2CCCCC2)C=C(C(=O)[O-])S1	REAL300004433038	0	43	0.0	-61.15	342.06	8.39	-52.76
CC(C[NH+]1CCCCC1)NC(=O)C1=CC2=C(SC(C(=O)[O-])=C2)S1	REAL300004433039	0	43	0.0	-76.38	362.61	9.11	-67.27
COC1=CC(C(=O)[O-])=C(Cl)C(C(=O)NC(C)C[NH+]2CCCCC2)=C1	REAL300004433040	0	47	0.0	-78.22	370.77	8.15	-70.07
CC1=C(C(=O)[O-])C=CC(F)=C1C(=O)NC(C)C[NH+]1CCCCC1	REAL300004433041	0	46	0.0	-63.92	361.39	9.01	-54.91
CC(C[NH+]1CCCCC1)NC(=O)C1=CC2=C(C(=O)[O-])C=CC=C2S1	REAL300004433042	0	46	0.0	-82.73	367.97	9.81	-72.92
CC(C[NH+]1CCCCC1)NC(=O)CCC1=CC=CN=C1C(=O)[O-]	REAL300004433043	0	48	0.0	-76.11	366.90	8.01	-68.10
CC(C[NH+]1CCCCC1)NC(=O)/C=C/C1=CC=C(C(=O)[O-])C=C1	REAL300004433044	0	47	0.0	-79.38	367.57	9.65	-69.73
CC(C[NH+]1CCCCC1)NC(=O)C1(C(=O)[O-])CC2(CCC2)C1	REAL300004433045	0	50	0.0	-53.05	364.19	9.15	-43.90
CC(C[NH+]1CCCCC1)NC(=O)C1=CC2=C(N1)C(C(=O)[O-])=CS2	REAL300004433046	0	44	0.0	-62.53	357.97	7.53	-55.00
CC(C[NH+]1CCCCC1)NC(=O)C1=CC2=C(C=C(C(=O)[O-])S2)N1	REAL300004433047	0	44	0.0	-77.17	358.15	7.69	-69.48
CC(C[NH+]1CCCCC1)NC(=O)C1=CC2=C(N1)C(C(=O)[O-])=CO2	REAL300004433048	0	44	0.0	-64.92	349.32	6.67	-58.25
CC1=C(C(=O)[O-])C=CC=C1C(=O)NC(C)C[NH+]1CCCCC1	REAL300004433049	0	46	0.0	-82.66	343.69	9.14	-73.52
CC(C[NH+]1CCCCC1)NC(=O)C=CC1=CC=C(C(=O)[O-])N=C1	REAL300004433050	0	46	0.0	-80.53	363.09	7.94	-72.59
CC(C[NH+]1CCCCC1)NC(=O)[C@@H]1[C@H]2CC[C@H](O2)[C@@H]1C(=O)[O-]	REAL300004433051	0	48	0.0	-58.90	346.90	7.28	-51.62
CC(C[NH+]1CCCCC1)NC(=O)C1=CC=CC2=C(C(=O)[O-])C=CC=C12	REAL300004433052	0	49	0.0	-83.05	368.79	10.61	-72.44
CC1=CC(C(=O)[O-])=CC=C1CC(=O)NC(C)C[NH+]1CCCCC1	REAL300004433053	0	49	0.0	-89.40	374.44	9.61	-79.79
CC(C[NH+]1CCCCC1)NC(=O)CC1=CC(C(=O)[O-])=CS1	REAL300004433054	0	43	0.0	-81.27	349.27	8.28	-72.99
CC(C[NH+]1CCCCC1)NC(=O)CC1=CC=C(C(=O)[O-])C(F)=C1	REAL300004433055	0	46	0.0	-90.61	362.56	9.26	-81.35
CC(C[NH+]1CCCCC1)NC(=O)C1=C2CCCCC2=C(C(=O)[O-])S1	REAL300004433056	0	50	0.0	-66.13	382.06	9.99	-56.14
CC(C[NH+]1CCCCC1)NC(=O)C12CCC(C(=O)[O-])(CC1)CC2	REAL300004433057	0	53	0.0	-77.70	377.02	9.49	-68.21
CC(C)(C)C(CN1C=CN=C1)NC(=O)C[N@@H+]1CCCC(C(=O)[O-])C1	REAL300004433170	0	52	0.0	-53.27	383.92	9.68	-43.59
CC(C)(C)C(CN1C=CN=C1)NC(=O)C[N@H+]1CCCC(C(=O)[O-])C1	REAL300004433170	1	52	0.0	-55.12	378.36	9.64	-45.48
O=C([O-])C1=CC=C(C(=O)NC(C[NH+]2CCCC2)C2=CC=CC=C2)C=C1	REAL300004433208	0	47	0.0	-75.97	374.91	10.94	-65.03
O=C([O-])COC1=CC=CC(C(=O)NC(C[NH+]2CCCC2)C2=CC=CC=C2)=C1	REAL300004433209	0	51	0.0	-83.50	406.89	11.28	-72.22
O=C([O-])C1=CC=CC(C(=O)NC(C[NH+]2CCCC2)C2=CC=CC=C2)=C1	REAL300004433210	0	47	0.0	-83.19	370.04	11.51	-71.68
O=C([O-])C1=CC=C(C(=O)NC(C[NH+]2CCCC2)C2=CC=CC=C2)S1	REAL300004433211	0	44	0.0	-65.85	370.69	10.27	-55.58
O=C([O-])C1=CC=CC(C(=O)NC(C[NH+]2CCCC2)C2=CC=CC=C2)=N1	REAL300004433212	0	46	0.0	-55.78	373.93	9.28	-46.50
O=C([O-])C1=CC=C(CCC(=O)NC(C[NH+]2CCCC2)C2=CC=CC=C2)C=C1	REAL300004433213	0	53	0.0	-81.34	416.65	13.07	-68.27
O=C([O-])C1=CC(C(=O)NC(C[NH+]2CCCC2)C2=CC=CC=C2)=CC=N1	REAL300004433214	0	46	0.0	-86.04	366.00	9.73	-76.31
O=C([O-])C1=CC=C(C=CC(=O)NC(C[NH+]2CCCC2)C2=CC=CC=C2)C=C1	REAL300004433215	0	51	0.0	-81.25	405.10	12.79	-68.46
O=C([O-])C1=CC(C(=O)NC(C[NH+]2CCCC2)C2=CC=CC=C2)=CC([N+](=O)[O-])=C1	REAL300004433216	0	49	0.0	-60.03	403.08	11.60	-48.43
O=C([O-])C1=CC(C(=O)NC(C[NH+]2CCCC2)C2=CC=CC=C2)=CC([N+](=O)[O-])=C1	REAL300004433217	0	49	0.0	-60.03	403.08	11.60	-48.43
O=C([O-])C1=CC=C(C(=O)NC(C[NH+]2CCCC2)C2=CC=CC=C2)O1	REAL300004433218	0	44	0.0	-59.42	356.48	9.91	-49.51
O=C([O-])C1=CC=CC=C1CCC(=O)NC(C[NH+]1CCCC1)C1=CC=CC=C1	REAL300004433219	0	53	0.0	-70.17	409.03	11.69	-58.48
CC1=CC(C(=O)NC(C[NH+]2CCCC2)C2=CC=CC=C2)=CC(C)=C1OCC(=O)[O-]	REAL300004433220	0	57	0.0	-69.35	447.46	12.28	-57.07
O=C([O-])C1=CC(CC(=O)NC(C[NH+]2CCCC2)C2=CC=CC=C2)=CC=C1	REAL300004433221	0	50	0.0	-89.51	395.26	12.26	-77.25
O=C([O-])C1CCCC(C(=O)NC(C[NH+]2CCCC2)C2=CC=CC=C2)C1	REAL300004433222	0	53	0.0	-84.83	384.50	11.42	-73.41
O=C([O-])C1=CC=C(C(=O)NC(C[NH+]2CCCC2)C2=CC=CC=C2)C=N1	REAL300004433223	0	46	0.0	-74.41	367.47	8.69	-65.72
O=C([O-])C1=CC=C(C(=O)NC(C[NH+]2CCCC2)C2=CC=CC=C2)N=C1	REAL300004433224	0	46	0.0	-62.93	373.80	9.38	-53.55
CC(C)(CC(=O)[O-])CC(=O)NC(C[NH+]1CCCC1)C1=CC=CC=C1	REAL300004433225	0	52	0.0	-74.69	379.74	11.02	-63.67
O=C([O-])C1=CC=C(C(=O)NC(C[NH+]2CCCC2)C2=CC=CC=C2)C(F)=C1	REAL300004433226	0	47	0.0	-74.55	378.41	10.68	-63.87
O=C([O-])C1=CN=C(C(=O)NC(C[NH+]2CCCC2)C2=CC=CC=C2)C=N1	REAL300004433227	0	45	0.0	-61.91	364.92	6.84	-55.07
O=C([O-])[C@H]1CC[C@H](C(=O)NC(C[NH+]2CCCC2)C2=CC=CC=C2)CC1	REAL300004433228	0	53	0.0	-74.47	391.37	11.55	-62.92
O=C([O-])C1CCC(C(=O)NC(C[NH+]2CCCC2)C2=CC=CC=C2)CC1	REAL300004433229	0	53	0.0	-67.73	388.19	10.37	-57.36
O=C([O-])C1=CC=C(CC(=O)NC(C[NH+]2CCCC2)C2=CC=CC=C2)C=C1	REAL300004433230	0	50	0.0	-87.27	394.59	12.15	-75.12
O=C([O-])C1=CN(CC(=O)NC(C[NH+]2CCCC2)C2=CC=CC=C2)N=N1	REAL300004433231	0	46	0.0	-90.03	377.63	7.65	-82.38
CC1=NC(C(=O)NC(C[NH+]2CCCC2)C2=CC=CC=C2)=CC=C1C(=O)[O-]	REAL300004433232	0	49	0.0	-63.18	390.06	9.90	-53.28
O=C([O-])C1=CC=C(C(=O)NC(C[NH+]2CCCC2)C2=CC=CC=C2)C=C1	REAL300004433233	0	47	0.0	-75.97	374.91	10.94	-65.03
O=C([O-])[C@@H]1CC[C@H](C(=O)NC(C[NH+]2CCCC2)C2=CC=CC=C2)C1	REAL300004433234	0	50	0.0	-77.62	379.91	10.06	-67.56
O=C([O-])CC1=CC=CC(C(=O)NC(C[NH+]2CCCC2)C2=CC=CC=C2)=C1	REAL300004433235	0	50	0.0	-67.74	391.89	11.06	-56.68
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CC1=COC(CC(=O)[O-])=C1C(=O)NC(C[NH+]1CCCC1)C1=CC=CC=C1	REAL300004433237	0	50	0.0	-68.66	405.69	10.65	-58.01
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COCCN(CC1=CC=CN=C1)C(=O)C[N@@H+]1CCCC(C(=O)[O-])C1	REAL300004434277	0	49	0.0	-49.57	379.65	7.80	-41.77
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C=C1CCC1(C(=O)[O-])C(=O)NCC1=CC=C(C[NH+]2CCC(O)CC2)C=C1	REAL300004434546	0	52	0.0	-70.21	406.16	7.08	-63.13
O=C([O-])C1=CSC(C(=O)NCC2=CC=C(C[NH+]3CCC(O)CC3)C=C2)=C1	REAL300004434547	0	48	0.0	-85.69	399.18	6.61	-79.08
O=C([O-])[C@H]1[C@@H]2CC[C@@H](O2)[C@H]1C(=O)NCC1=CC=C(C[NH+]2CCC(O)CC2)C=C1	REAL300004434548	0	56	0.0	-86.43	426.29	5.86	-80.57
CC(C)[C@]1(C(=O)NCC2=CC=C(C[NH+]3CCC(O)CC3)C=C2)C[C@H]1C(=O)[O-]	REAL300004434549	0	57	0.0	-74.63	435.39	7.72	-66.91
CC1=CC(C(=O)[O-])=CC=C1CC(=O)NCC1=CC=C(C[NH+]2CCC(O)CC2)C=C1	REAL300004434550	0	57	0.0	-92.75	447.34	8.76	-83.99
O=C([O-])C1=CSC(CC(=O)NCC2=CC=C(C[NH+]3CCC(O)CC3)C=C2)=C1	REAL300004434551	0	51	0.0	-89.23	422.18	7.43	-81.80
CC1(C)[C@H](C(=O)[O-])[C@@H]1C(=O)NCC1=CC=C(C[NH+]2CCC(O)CC2)C=C1	REAL300004434552	0	54	0.0	-83.49	412.63	7.14	-76.35
COC1=CC=CC=C1CN1CCN(C(=O)C[N@@H+]2CCCC(C(=O)[O-])C2)CC1	REAL300004434631	0	56	0.0	-46.91	410.31	8.06	-38.85
COC1=CC=CC=C1CN1CCN(C(=O)C[N@H+]2CCCC(C(=O)[O-])C2)CC1	REAL300004434631	1	56	0.0	-45.26	409.79	7.65	-37.61
O=C([O-])C1CCC[N@H+](CC(=O)NCC2CCN(C3=CC=CC=C3F)C2)C1	REAL300004434758	0	52	0.0	-52.34	398.98	7.96	-44.38
O=C([O-])C1CCC[N@@H+](CC(=O)NCC2CCN(C3=CC=CC=C3F)C2)C1	REAL300004434758	1	52	0.0	-52.18	394.96	7.71	-44.47
CCOCCOC1=CC=C(Cl)C=C1NC(=O)C[N@@H+]1CCCC(C(=O)[O-])C1	REAL300004434873	1	51	0.0	-49.22	412.84	8.38	-40.84
CCOCCOC1=CC=C(Cl)C=C1NC(=O)C[N@H+]1CCCC(C(=O)[O-])C1	REAL300004434873	1	51	0.0	-49.14	407.38	8.42	-40.72
CC1=CC2=CNN=C2C=C1NC(=O)C[N@@H+]1CCCC(C(=O)[O-])C1	REAL300004434946	0	43	0.0	-53.34	328.30	6.52	-46.82
CC1=CC2=CNN=C2C=C1NC(=O)C[N@H+]1CCCC(C(=O)[O-])C1	REAL300004434946	1	43	0.0	-57.90	329.12	6.97	-50.93
C[NH+](C)C1CCN(C2=CC=C(NC(=O)C3=CC=C(C(=O)[O-])C=C3)C=C2F)CC1	REAL300004434977	0	52	0.0	-78.40	398.59	9.35	-69.05
C[NH+](C)C1CCN(C2=CC=C(NC(=O)C3=CC=CC(C(=O)[O-])=C3)C=C2F)CC1	REAL300004434978	0	52	0.0	-88.48	398.89	9.33	-79.15
C[NH+](C)C1CCN(C2=CC=C(NC(=O)C3=CC=C(C(=O)[O-])S3)C=C2F)CC1	REAL300004434979	0	49	0.0	-70.65	393.17	8.50	-62.15
C[NH+](C)C1CCN(C2=CC=C(NC(=O)C3=CC=CC(C(=O)[O-])=N3)C=C2F)CC1	REAL300004434980	0	51	0.0	-72.94	396.69	7.63	-65.31
C[NH+](C)C1CCN(C2=CC=C(NC(=O)C3=CC=NC(C(=O)[O-])=C3)C=C2F)CC1	REAL300004434981	0	51	0.0	-89.97	394.68	7.58	-82.39
C[NH+](C)C1CCN(C2=CC=C(NC(=O)C3=CC=C(C(=O)[O-])O3)C=C2F)CC1	REAL300004434982	0	49	0.0	-68.78	385.02	7.75	-61.03
C[NH+](C)C1CCN(C2=CC=C(NC(=O)CC3=CC=CC(C(=O)[O-])=C3)C=C2F)CC1	REAL300004434983	0	55	0.0	-88.11	423.52	10.01	-78.10
C[NH+](C)C1CCN(C2=CC=C(NC(=O)C3(C(=O)[O-])CC3)C=C2F)CC1	REAL300004434984	0	49	0.0	-68.92	371.71	7.87	-61.05
C[NH+](C)C1CCN(C2=CC=C(NC(=O)C3(C(=O)[O-])CC3)C=C2F)CC1	REAL300004434985	0	49	0.0	-68.92	371.71	7.87	-61.05
C[NH+](C)C1CCN(C2=CC=C(NC(=O)C3CCCC(C(=O)[O-])C3)C=C2F)CC1	REAL300004434986	0	58	0.0	-88.68	418.26	9.41	-79.27
C[NH+](C)C1CCN(C2=CC=C(NC(=O)C3=CC=C(C(=O)[O-])N=C3)C=C2F)CC1	REAL300004434987	0	51	0.0	-78.73	394.75	7.56	-71.17
C[NH+](C)C1CCN(C2=CC=C(NC(=O)C3=CC=C(C(=O)[O-])C=N3)C=C2F)CC1	REAL300004434988	0	51	0.0	-70.43	396.29	7.61	-62.82
C[NH+](C)C1CCN(C2=CC=C(NC(=O)CC(C)(C)CC(=O)[O-])C=C2F)CC1	REAL300004434989	0	57	0.0	-78.45	408.04	8.77	-69.68
C[NH+](C)C1CCN(C2=CC=C(NC(=O)C3=CN=C(C(=O)[O-])C=N3)C=C2F)CC1	REAL300004434990	0	50	0.0	-72.19	391.87	5.75	-66.44
C[NH+](C)C1CCN(C2=CC=C(NC(=O)[C@H]3CC[C@H](C(=O)[O-])CC3)C=C2F)CC1	REAL300004434991	0	58	0.0	-74.27	423.63	9.55	-64.72
C[NH+](C)C1CCN(C2=CC=C(NC(=O)C3CCC(C(=O)[O-])CC3)C=C2F)CC1	REAL300004434992	0	58	0.0	-84.62	418.43	9.44	-75.18
C[NH+](C)C1CCN(C2=CC=C(NC(=O)CC3=CC=C(C(=O)[O-])C=C3)C=C2F)CC1	REAL300004434993	0	55	0.0	-89.35	423.55	10.02	-79.33
C[NH+](C)C1CCN(C2=CC=C(NC(=O)CN3C=C(C(=O)[O-])N=N3)C=C2F)CC1	REAL300004434994	0	51	0.0	-92.03	400.70	6.01	-86.02
C[NH+](C)C1CCN(C2=CC=C(NC(=O)C3=CC=C(C(=O)[O-])C=C3)C=C2F)CC1	REAL300004434995	0	52	0.0	-78.40	398.59	9.35	-69.05
C[NH+](C)C1CCN(C2=CC=C(NC(=O)[C@H]3CC[C@@H](C(=O)[O-])C3)C=C2F)CC1	REAL300004434996	0	55	0.0	-80.75	406.08	8.92	-71.83
C[NH+](C)C1CCN(C2=CC=C(NC(=O)C3=CC=CC(CC(=O)[O-])=C3)C=C2F)CC1	REAL300004434997	0	55	0.0	-82.84	421.08	10.09	-72.75
C[NH+](C)C1CCN(C2=CC=C(NC(=O)C3=C(CC(=O)[O-])OC=C3)C=C2F)CC1	REAL300004434998	0	52	0.0	-85.73	401.37	8.25	-77.48
C[NH+](C)C1CCN(C2=CC=C(NC(=O)C3=CC(C(=O)[O-])=CC=N3)C=C2F)CC1	REAL300004434999	0	51	0.0	-78.28	396.49	7.63	-70.65
C[NH+](C)C1CCN(C2=CC=C(NC(=O)C34CC(C(=O)[O-])(C3)C4)C=C2F)CC1	REAL300004435000	0	53	0.0	-73.51	402.31	8.90	-64.61
C[NH+](C)C1CCN(C2=CC=C(NC(=O)C3(C(=O)[O-])CCC3)C=C2F)CC1	REAL300004435001	0	52	0.0	-70.24	385.93	8.30	-61.94
C[NH+](C)C1CCN(C2=CC=C(NC(=O)C(C)(C)C(=O)[O-])C=C2F)CC1	REAL300004435002	0	51	0.0	-77.65	378.70	8.46	-69.19
C[NH+](C)C1CCN(C2=CC=C(NC(=O)CC(C)(C)CC(=O)[O-])C=C2F)CC1	REAL300004435003	0	57	0.0	-78.45	408.04	8.77	-69.68
C[NH+](C)C1CCN(C2=CC=C(NC(=O)CCCC(=O)[O-])C=C2F)CC1	REAL300004435004	0	51	0.0	-82.70	385.69	7.94	-74.76
CC(CC(=O)[O-])CC(=O)NC1=CC=C(N2CCC([NH+](C)C)CC2)C(F)=C1	REAL300004435005	0	54	0.0	-81.24	398.29	8.39	-72.85
C[NH+](C)C1CCN(C2=CC=C(NC(=O)C3=NOC(C(=O)[O-])=C3)C=C2F)CC1	REAL300004435006	0	48	0.0	-68.86	379.76	6.90	-61.96
C[NH+](C)C1CCN(C2=CC=C(NC(=O)C3(C(=O)[O-])CCCC3)C=C2F)CC1	REAL300004435007	0	55	0.0	-67.85	400.37	8.92	-58.93
CC1=C(C(=O)NC2=CC=C(N3CCC([NH+](C)C)CC3)C(F)=C2)C=C(C(=O)[O-])O1	REAL300004435008	0	52	0.0	-73.72	401.72	8.50	-65.22
CC1=C(C(=O)[O-])OC(C(=O)NC2=CC=C(N3CCC([NH+](C)C)CC3)C(F)=C2)=C1	REAL300004435009	0	52	0.0	-69.43	402.94	8.33	-61.10
C[NH+](C)C1CCN(C2=CC=C(NC(=O)CN3C=C(C(=O)[O-])C=N3)C=C2F)CC1	REAL300004435010	0	52	0.0	-88.29	405.33	7.51	-80.78
C[NH+](C)C1CCN(C2=CC=C(NC(=O)CCSCC(=O)[O-])C=C2F)CC1	REAL300004435011	0	52	0.0	-76.93	408.72	8.53	-68.40
C[NH+](C)C1CCN(C2=CC=C(NC(=O)C3=CC=C(C(=O)[O-])C=N3)C=C2F)CC1	REAL300004435012	0	51	0.0	-70.43	396.29	7.61	-62.82
C[NH+](C)C1CCN(C2=CC=C(NC(=O)COCC(=O)[O-])C=C2F)CC1	REAL300004435013	0	49	0.0	-85.37	377.82	7.12	-78.25
CN1N=C(C(=O)[O-])C=C1C(=O)NC1=CC=C(N2CCC([NH+](C)C)CC2)C(F)=C1	REAL300004435014	0	52	0.0	-85.93	398.75	7.19	-78.74
C[C@@H]1C[C@H](C(=O)NC2=CC=C(N3CCC([NH+](C)C)CC3)C(F)=C2)O[C@H]1C(=O)[O-]	REAL300004435015	0	56	0.0	-85.76	420.83	8.77	-76.99
C[NH+](C)C1CCN(C2=CC=C(NC(=O)C(C)(C)CCC(=O)[O-])C=C2F)CC1	REAL300004435016	0	57	0.0	-83.91	416.89	8.88	-75.03
C[NH+](C)C1CCN(C2=CC=C(NC(=O)C3=CC=C(CC(=O)[O-])C=C3)C=C2F)CC1	REAL300004435017	0	55	0.0	-76.49	420.78	10.12	-66.37
C[NH+](C)C1CCN(C2=CC=C(NC(=O)[C@H]3CC[C@@H](C(=O)[O-])C3)C=C2F)CC1	REAL300004435018	0	55	0.0	-80.75	406.08	8.92	-71.83
CC1=CC=C(C(=O)NC2=CC=C(N3CCC([NH+](C)C)CC3)C(F)=C2)C=C1C(=O)[O-]	REAL300004435019	0	55	0.0	-89.53	418.57	9.97	-79.56
C[NH+](C)C1CCN(C2=CC=C(NC(=O)C3=CN=CC(C(=O)[O-])=C3)C=C2F)CC1	REAL300004435020	0	51	0.0	-80.37	394.05	7.53	-72.84
C[NH+](C)C1CCN(C2=CC=C(NC(=O)CN3C=CC(C(=O)[O-])=N3)C=C2F)CC1	REAL300004435021	0	52	0.0	-101.00	404.96	7.51	-93.49
C[NH+](C)C1CCN(C2=CC=C(NC(=O)[C@H]3CC[C@H]3C(=O)[O-])C=C2F)CC1	REAL300004435022	0	52	0.0	-73.70	386.49	8.16	-65.54
C[NH+](C)C1CCN(C2=CC=C(NC(=O)[C@H]3CC[C@H]3C(=O)[O-])C=C2F)CC1	REAL300004435023	0	52	0.0	-73.70	386.49	8.16	-65.54
C[NH+](C)C1CCN(C2=CC=C(NC(=O)[C@H]3C[C@H]3C(=O)[O-])C=C2F)CC1	REAL300004435024	0	49	0.0	-83.74	370.89	8.72	-75.02
CC1=C(C(=O)NC2=CC=C(N3CCC([NH+](C)C)CC3)C(F)=C2)OC(C(=O)[O-])=C1	REAL300004435025	0	52	0.0	-69.37	402.82	8.43	-60.94
CCC(C(=O)[O-])C(=O)NC1=CC=C(N2CCC([NH+](C)C)CC2)C(F)=C1	REAL300004435026	0	51	0.0	-69.42	377.88	7.96	-61.46
CC(C)C(C(=O)[O-])C(=O)NC1=CC=C(N2CCC([NH+](C)C)CC2)C(F)=C1	REAL300004435027	0	54	0.0	-68.30	389.87	8.41	-59.89
C[NH+](C)C1CCN(C2=CC=C(NC(=O)[C@H]3CCCC[C@H]3C(=O)[O-])C=C2F)CC1	REAL300004435028	0	58	0.0	-83.06	412.51	9.97	-73.09
C[NH+](C)C1CCN(C2=CC=C(NC(=O)[C@@H]3C[C@H]3C(=O)[O-])C=C2F)CC1	REAL300004435029	0	49	0.0	-72.68	375.75	7.89	-64.79
C[NH+](C)C1CCN(C2=CC=C(NC(=O)C3CC4(CC4C(=O)[O-])C3)C=C2F)CC1	REAL300004435030	0	56	0.0	-74.03	421.30	9.70	-64.33
C[NH+](C)C1CCN(C2=CC=C(NC(=O)[C@H]3C[C@@H](C(=O)[O-])C3)C=C2F)CC1	REAL300004435031	0	52	0.0	-82.01	390.94	8.34	-73.67
CC(C)[C@@]1(C(=O)[O-])C[C@@H]1C(=O)NC1=CC=C(N2CCC([NH+](C)C)CC2)C(F)=C1	REAL300004435032	0	58	0.0	-94.33	426.73	10.37	-83.96
CC1=CC=C(C(=O)[O-])C=C1C(=O)NC1=CC=C(N2CCC([NH+](C)C)CC2)C(F)=C1	REAL300004435033	0	55	0.0	-72.37	414.98	10.01	-62.36
C[NH+](C)C1CCN(C2=CC=C(NC(=O)C3CC(C)(C(=O)[O-])C3)C=C2F)CC1	REAL300004435034	0	55	0.0	-73.66	408.02	8.75	-64.91
C[NH+](C)C1CCN(C2=CC=C(NC(=O)C3=C(C(=O)[O-])SC=C3)C=C2F)CC1	REAL300004435035	0	49	0.0	-89.76	385.95	9.20	-80.56
C[NH+](C)C1CCN(C2=CC=C(NC(=O)C3=CC(C(=O)[O-])=NN3)C=C2F)CC1	REAL300004435036	0	49	0.0	-82.17	382.72	5.76	-76.41
C[NH+](C)C1CCN(C2=CC=C(NC(=O)C3=NNC(C(=O)[O-])=C3)C=C2F)CC1	REAL300004435036	1	49	0.0	-71.43	383.97	5.70	-65.73
CCCC(C(=O)[O-])C(=O)NC1=CC=C(N2CCC([NH+](C)C)CC2)C(F)=C1	REAL300004435037	0	54	0.0	-69.53	399.40	8.72	-60.81
CC1=CC(C(=O)[O-])=CC=C1C(=O)NC1=CC=C(N2CCC([NH+](C)C)CC2)C(F)=C1	REAL300004435038	0	55	0.0	-78.11	414.96	10.02	-68.09
CN1C(C(=O)[O-])=CC=C1C(=O)NC1=CC=C(N2CCC([NH+](C)C)CC2)C(F)=C1	REAL300004435039	0	53	0.0	-77.54	401.88	8.57	-68.97
C[NH+](C)C1CCN(C2=CC=C(NC(=O)C3(C(=O)[O-])CC=CC3)C=C2F)CC1	REAL300004435040	0	53	0.0	-68.72	395.30	8.83	-59.89
CC1=C(C(=O)[O-])C(C(=O)NC2=CC=C(N3CCC([NH+](C)C)CC3)C(F)=C2)=NN1	REAL300004435041	0	52	0.0	-87.13	396.79	7.19	-79.94
C[NH+](C)C1CCN(C2=CC=C(NC(=O)CC3(CC(=O)[O-])CC3)C=C2F)CC1	REAL300004435042	0	55	0.0	-74.07	409.45	9.11	-64.96
C[NH+](C)C1CCN(C2=CC=C(NC(=O)C3=CSC(C(=O)[O-])=N3)C=C2F)CC1	REAL300004435043	0	48	0.0	-69.72	388.57	6.49	-63.23
COC(C(=O)[O-])C(=O)NC1=CC=C(N2CCC([NH+](C)C)CC2)C(F)=C1	REAL300004435044	0	49	0.0	-70.67	374.01	6.97	-63.70
C[NH+](C)C1CCN(C2=CC=C(NC(=O)[C@@]3(C)C[C@H]3C(=O)[O-])C=C2F)CC1	REAL300004435045	0	52	0.0	-84.88	388.21	9.32	-75.56
C[NH+](C)C1CCN(C2=CC=C(NC(=O)C34CC(C(=O)[O-])(C3)CO4)C=C2F)CC1	REAL300004435046	0	54	0.0	-73.30	408.63	6.94	-66.36
CC(C(=O)[O-])C(=O)NC1=CC=C(N2CCC([NH+](C)C)CC2)C(F)=C1	REAL300004435047	0	48	0.0	-77.22	359.41	7.87	-69.35
CC1CC1(C(=O)[O-])C(=O)NC1=CC=C(N2CCC([NH+](C)C)CC2)C(F)=C1	REAL300004435048	0	52	0.0	-69.07	389.87	8.48	-60.59
CN1N=CC(C(=O)[O-])=C1C(=O)NC1=CC=C(N2CCC([NH+](C)C)CC2)C(F)=C1	REAL300004435049	0	52	0.0	-82.72	392.91	7.94	-74.78
CC1=C(C(=O)[O-])C=CC=C1C(=O)NC1=CC=C(N2CCC([NH+](C)C)CC2)C(F)=C1	REAL300004435050	0	55	0.0	-83.64	408.73	9.90	-73.74
C=C1CCC1(C(=O)[O-])C(=O)NC1=CC=C(N2CCC([NH+](C)C)CC2)C(F)=C1	REAL300004435051	0	53	0.0	-68.74	400.92	8.62	-60.12
C[NH+](C)C1CCN(C2=CC=C(NC(=O)C3=CC(C(=O)[O-])=CS3)C=C2F)CC1	REAL300004435052	0	49	0.0	-83.18	392.12	8.36	-74.82
CC(C)[C@]1(C(=O)NC2=CC=C(N3CCC([NH+](C)C)CC3)C(F)=C2)C[C@H]1C(=O)[O-]	REAL300004435053	0	58	0.0	-75.93	429.65	9.61	-66.32
C[NH+](C)C1CCN(C2=CC=C(NC(=O)[C@H]3[C@@H](C(=O)[O-])C3(C)C)C=C2F)CC1	REAL300004435054	0	55	0.0	-76.45	405.53	8.88	-67.57
O=C([O-])C1CCC[N@H+](CC(=O)N(CC2=CC=CC3=CC=CC=C32)C2CCCC2)C1	REAL300004435311	0	59	0.0	-45.01	414.05	13.59	-31.42
O=C([O-])C1CCC[N@@H+](CC(=O)N(CC2=CC=CC3=CC=CC=C32)C2CCCC2)C1	REAL300004435311	1	59	0.0	-47.30	416.95	13.81	-33.49
CC1(C)COCC[N@@H+]1CCNC(=O)C=CC1=CC=C(C(=O)[O-])C=C1	REAL300004435356	1	48	0.0	-77.96	368.86	6.94	-71.02
CC1(C)COCC[N@H+]1CCNC(=O)C=CC1=CC=C(C(=O)[O-])C=C1	REAL300004435356	1	48	0.0	-77.99	368.84	6.93	-71.06
CC1(C)COCC[N@@H+]1CCNC(=O)CC1=CC=CC(C(=O)[O-])=C1	REAL300004435364	1	47	0.0	-80.68	359.00	6.40	-74.28
CC1(C)COCC[N@H+]1CCNC(=O)CC1=CC=CC(C(=O)[O-])=C1	REAL300004435364	1	47	0.0	-80.68	358.99	6.40	-74.28
CC1(C)COCC[N@@H+]1CCNC(=O)CC1=CC=C(C(=O)[O-])C=C1	REAL300004435373	1	47	0.0	-83.82	359.01	6.42	-77.40
CC1(C)COCC[N@H+]1CCNC(=O)CC1=CC=C(C(=O)[O-])C=C1	REAL300004435373	1	47	0.0	-83.85	358.99	6.41	-77.44
CC1(C)COCC[N@@H+]1CCNC(=O)C=CC1=CC(C(=O)[O-])=CO1	REAL300004435404	1	45	0.0	-73.87	353.42	5.18	-68.69
CC1(C)COCC[N@H+]1CCNC(=O)C=CC1=CC(C(=O)[O-])=CO1	REAL300004435404	1	45	0.0	-73.93	353.39	5.17	-68.76
CC1(C)COCC[N@@H+]1CCNC(=O)C=CC1=CC=C(C(=O)[O-])O1	REAL300004435407	1	45	0.0	-69.71	354.93	5.55	-64.16
CC1(C)COCC[N@H+]1CCNC(=O)C=CC1=CC=C(C(=O)[O-])O1	REAL300004435407	1	45	0.0	-69.72	354.92	5.54	-64.18
CC1(C)COCCN1CCNC(=O)C[N@@H+]1CCCC(C(=O)[O-])C1	REAL300004435418	0	52	0.0	-49.24	372.72	3.69	-45.55
CC1(C)COCCN1CCNC(=O)C[N@H+]1CCCC(C(=O)[O-])C1	REAL300004435418	1	52	0.0	-49.93	374.57	3.86	-46.07
CC1(C)COCC[N@@H+]1CCNC(=O)/C=C/C1=CC=C(C(=O)[O-])C=C1	REAL300004435443	1	48	0.0	-77.99	368.84	6.92	-71.07
CC1(C)COCC[N@H+]1CCNC(=O)/C=C/C1=CC=C(C(=O)[O-])C=C1	REAL300004435443	1	48	0.0	-77.97	368.85	6.93	-71.04
CC1(C)COCC[N@@H+]1CCNC(=O)C=CC1=CC=C(C(=O)[O-])N=C1	REAL300004435450	1	47	0.0	-79.39	364.62	5.15	-74.24
CC1(C)COCC[N@H+]1CCNC(=O)C=CC1=CC=C(C(=O)[O-])N=C1	REAL300004435450	1	47	0.0	-79.38	364.62	5.16	-74.22
CC1=CC(C(=O)[O-])=CC=C1CC(=O)NCC[N@@H+]1CCOCC1(C)C	REAL300004435455	1	50	0.0	-85.43	375.71	6.88	-78.55
CC1=CC(C(=O)[O-])=CC=C1CC(=O)NCC[N@H+]1CCOCC1(C)C	REAL300004435455	1	50	0.0	-85.47	375.71	6.87	-78.60
CC1(C)COCC[N@@H+]1CCNC(=O)CC1=CC=C(C(=O)[O-])C(F)=C1	REAL300004435457	1	47	0.0	-86.94	363.54	6.44	-80.50
CC1(C)COCC[N@H+]1CCNC(=O)CC1=CC=C(C(=O)[O-])C(F)=C1	REAL300004435457	1	47	0.0	-86.91	363.53	6.45	-80.46
CN1CCN(C(=O)C[N@@H+]2CCCC(C(=O)[O-])C2)CC2=CC=CC=C21	REAL300004435555	0	49	0.0	-46.94	360.98	8.61	-38.33
CN1CCN(C(=O)C[N@H+]2CCCC(C(=O)[O-])C2)CC2=CC=CC=C21	REAL300004435555	1	49	0.0	-48.95	353.31	7.95	-41.00
CCCCC(NC(=O)C[N@@H+]1CCCC(C(=O)[O-])C1)C1=CC=C(OC)C=C1	REAL300004435672	0	56	0.0	-49.97	419.81	9.70	-40.27
CCCCC(NC(=O)C[N@H+]1CCCC(C(=O)[O-])C1)C1=CC=C(OC)C=C1	REAL300004435672	1	56	0.0	-49.74	414.31	9.74	-40.00
NS(=O)(=O)C1CCN(C(=O)C[N@@H+]2CCCC(C(=O)[O-])C2)CC1	REAL300004435784	0	45	0.0	-59.79	341.54	2.48	-57.31
NS(=O)(=O)C1CCN(C(=O)C[N@H+]2CCCC(C(=O)[O-])C2)CC1	REAL300004435784	1	45	0.0	-55.76	342.09	1.94	-53.82
CC1=C(C)OC(CN2CCN(C(=O)C[N@@H+]3CCCC(C(=O)[O-])C3)CC2)=N1	REAL300004435980	0	54	0.0	-49.85	407.70	5.25	-44.60
CC1=C(C)OC(CN2CCN(C(=O)C[N@H+]3CCCC(C(=O)[O-])C3)CC2)=N1	REAL300004435980	1	54	0.0	-49.08	398.94	4.46	-44.62
C#CC1=CC=CC(N(C)C(=O)C[N@@H+]2CCCC(C(=O)[O-])C2)=C1	REAL300004436109	0	42	0.0	-47.67	333.10	9.74	-37.93
C#CC1=CC=CC(N(C)C(=O)C[N@H+]2CCCC(C(=O)[O-])C2)=C1	REAL300004436109	1	42	0.0	-51.46	333.92	10.22	-41.24
CC(O)C[NH+]1CCN(C(=O)C2=CC=CC(OCC(=O)[O-])=C2)CC1	REAL300004436132	1	45	0.0	-80.20	349.83	5.28	-74.92
CC(O)C[NH+]1CCN(C(=O)C2=CC=CC=C2SC(C)C(=O)[O-])CC1	REAL300004436133	1	48	0.0	-68.42	378.69	6.88	-61.54
CCOC1=CC(C(=O)N2CC[NH+](CC(C)O)CC2)=CC=C1OCC(=O)[O-]	REAL300004436134	1	52	0.0	-79.45	400.90	5.91	-73.54
CC(O)C[NH+]1CCN(C(=O)CCC2=CC=C(C(=O)[O-])C=C2)CC1	REAL300004436135	1	47	0.0	-78.90	366.83	6.84	-72.06
CC(O)C[NH+]1CCN(C(=O)C=CC2=CC=C(C(=O)[O-])C=C2)CC1	REAL300004436136	1	45	0.0	-81.91	354.01	6.58	-75.33
CC(O)C[NH+]1CCN(C(=O)CNS(=O)(=O)C2=CC=C(C(=O)[O-])C=C2)CC1	REAL300004436137	1	49	0.0	-78.55	399.48	1.68	-76.87
CC(O)C[NH+]1CCN(C(=O)C2=CC(C(=O)[O-])=CC([N+](=O)[O-])=C2)CC1	REAL300004436138	1	43	0.0	-60.27	346.91	5.62	-54.65
CC(O)C[NH+]1CCN(C(=O)C2=CC(C(=O)[O-])=CC([N+](=O)[O-])=C2)CC1	REAL300004436139	1	43	0.0	-60.27	346.91	5.62	-54.65
CC1=C(C(=O)[O-])C=NN1C1=CC=C(C(=O)N2CC[NH+](CC(C)O)CC2)C=C1	REAL300004436140	1	51	0.0	-83.80	393.77	6.55	-77.25
CC(O)C[NH+]1CCN(C(=O)C2=CC(C(=O)[O-])=NN2C2=CC=CC=C2)CC1	REAL300004436141	1	48	0.0	-72.17	376.01	6.14	-66.03
CC(O)C[NH+]1CCN(C(=O)CCC2=CC=CC=C2C(=O)[O-])CC1	REAL300004436142	1	47	0.0	-66.50	357.72	6.63	-59.87
CC1=CC(C(=O)N2CC[NH+](CC(C)O)CC2)=CC(C)=C1OCC(=O)[O-]	REAL300004436143	1	51	0.0	-79.13	391.56	6.72	-72.41
CC(O)C[NH+]1CCN(C(=O)CC2=CC=CC(C(=O)[O-])=C2)CC1	REAL300004436144	1	44	0.0	-89.58	345.34	6.08	-83.50
CC(O)C[NH+]1CCN(C(=O)C2=CC=C(C(=O)[O-])C=C2F)CC1	REAL300004436145	1	41	0.0	-76.16	323.88	5.03	-71.13
CC(O)C[NH+]1CCN(C(=O)CC2=CC=C(C(=O)[O-])C=C2)CC1	REAL300004436146	1	44	0.0	-89.76	345.30	6.07	-83.69
CC1=NC(C(=O)N2CC[NH+](CC(C)O)CC2)=CC=C1C(=O)[O-]	REAL300004436147	1	43	0.0	-62.50	331.58	4.62	-57.88
CC(O)C[NH+]1CCN(C(=O)C2=CC(Br)=CC(C(=O)[O-])=C2)CC1	REAL300004436148	1	41	0.0	-75.70	342.02	5.59	-70.11
CC(O)C[NH+]1CCN(C(=O)C2=CC=CC(CC(=O)[O-])=C2)CC1	REAL300004436149	1	44	0.0	-81.28	340.88	5.70	-75.58
CC(O)C[NH+]1CCN(C(=O)C2=CC=CC=C2C2=CC=CC=C2C(=O)[O-])CC1	REAL300004436150	1	51	0.0	-80.64	382.64	8.88	-71.76
CC(O)C[NH+]1CCN(C(=O)CC2CCC(C(=O)[O-])CC2)CC1	REAL300004436152	1	50	0.0	-67.49	357.09	6.07	-61.42
CC(O)C[NH+]1CCN(C(=O)C23CCC(C(=O)[O-])(CC2)C3)CC1	REAL300004436153	1	48	0.0	-88.34	346.85	5.48	-82.86
CC(O)C[NH+]1CCN(C(=O)C23CCC(C(=O)[O-])(CC2)CC3)CC1	REAL300004436154	1	51	0.0	-80.23	355.17	5.66	-74.57
CC(O)C[NH+]1CCN(C(=O)C2=CC=NC3=C(C(=O)[O-])C=NN32)CC1	REAL300004436155	1	43	0.0	-86.46	349.06	4.04	-82.42
CC(O)C[NH+]1CCN(C(=O)C2=C(CC(=O)[O-])C3=CC=CC=C3N2)CC1	REAL300004436156	1	48	0.0	-73.56	374.64	5.63	-67.93
CC(O)C[NH+]1CCN(C(=O)CC2CCCC3=CC=C(C(=O)[O-])C=C32)CC1	REAL300004436157	1	54	0.0	-74.52	399.47	8.28	-66.24
CC(O)C[NH+]1CCN(C(=O)C2(C(=O)[O-])CC3(CCC3)C2)CC1	REAL300004436159	1	48	0.0	-57.88	347.01	5.70	-52.18
CC(O)C[NH+]1CCN(C(=O)C2=CC=C(OCC(=O)[O-])C=C2)CC1	REAL300004436160	1	45	0.0	-74.29	348.87	5.26	-69.03
CC(O)C[NH+]1CCN(C(=O)C2CC(C(=O)[O-])=NN2C2=CC=CC=C2)CC1	REAL300004436161	1	50	0.0	-89.01	388.09	5.89	-83.12
CC(O)C[NH+]1CCN(C(=O)[C@H]2C[C@@H](C)[C@H](C(=O)[O-])O2)CC1	REAL300004436162	1	45	0.0	-79.20	339.32	4.73	-74.47
CC(O)C[NH+]1CCN(C(=O)C2=CC=C(CC(=O)[O-])C=C2)CC1	REAL300004436163	1	44	0.0	-73.14	340.03	5.74	-67.40
CC(O)C[NH+]1CCN(C(=O)C2=CC=C(C=CC(=O)[O-])C=C2)CC1	REAL300004436164	1	45	0.0	-78.42	350.81	6.27	-72.15
CC(O)C[NH+]1CCN(C(=O)C=CC2=CC(C(=O)[O-])=CO2)CC1	REAL300004436165	1	42	0.0	-78.04	338.70	4.76	-73.28
CC(O)C[NH+]1CCN(C(=O)C2=CC=CC=C2CCC(=O)[O-])CC1	REAL300004436166	1	47	0.0	-72.68	361.60	6.61	-66.07
CC(O)C[NH+]1CCN(C(=O)COCC2=C(C(=O)[O-])N=CO2)CC1	REAL300004436167	1	44	0.0	-85.09	353.45	1.18	-83.91
CC(O)C[NH+]1CCN(C(=O)C=CC2=CC=C(C(=O)[O-])O2)CC1	REAL300004436168	1	42	0.0	-68.28	340.23	5.17	-63.11
CC1=CC=C(C(=O)N2CC[NH+](CC(C)O)CC2)C=C1C(=O)[O-]	REAL300004436169	1	44	0.0	-84.32	334.32	5.45	-78.87
CC1=NC=C(C(=O)[O-])C=C1C(=O)N1CC[NH+](CC(C)O)CC1	REAL300004436170	1	43	0.0	-65.05	333.92	3.82	-61.23
CC(O)C[NH+]1CCN(C(=O)CCCN2C=CC(C(=O)[O-])=N2)CC1	REAL300004436171	1	47	0.0	-96.84	370.44	4.89	-91.95
CC(O)C[NH+]1CCN(C(=O)[C@H]2CC[C@@H](CCC(=O)[O-])O2)CC1	REAL300004436172	1	48	0.0	-86.47	360.80	5.14	-81.33
CC(O)C[NH+]1CCN(C(=O)CC[C@@H]2C[C@H](C(=O)[O-])CO2)CC1	REAL300004436173	1	48	0.0	-77.87	362.84	4.23	-73.64
CC(O)C[NH+]1CCN(C(=O)[C@@H]2C3C=CC(CC3)[C@@H]2C(=O)[O-])CC1	REAL300004436174	1	49	0.0	-74.18	343.25	6.72	-67.46
CC(O)CN1CCN(C(=O)C[N@@H+]2CCCC(C(=O)[O-])C2)CC1	REAL300004436175	0	49	0.0	-48.31	361.75	3.31	-45.00
CC(O)CN1CCN(C(=O)C[N@H+]2CCCC(C(=O)[O-])C2)CC1	REAL300004436175	1	49	0.0	-44.62	352.33	2.73	-41.89
CC(O)C[NH+]1CCN(C(=O)C2(C(=O)[O-])CC2C2=CC=CC=C2)CC1	REAL300004436176	1	48	0.0	-60.66	360.62	6.85	-53.81
CC(O)C[NH+]1CCN(C(=O)C2=C(CC(=O)[O-])C3=CC=CC=C3N2)CC1	REAL300004436177	1	48	0.0	-73.56	374.64	5.63	-67.93
CC(O)C[NH+]1CCN(C(=O)CN2C=C(C(=O)[O-])C3=CC=CC=C32)CC1	REAL300004436178	1	48	0.0	-101.36	378.50	7.42	-93.94
CC1=CC=C(C(=O)[O-])C=C1C(=O)N1CC[NH+](CC(C)O)CC1	REAL300004436179	1	44	0.0	-65.94	339.40	5.69	-60.25
CC1=C(C(=O)[O-])C=NC=C1C(=O)N1CC[NH+](CC(C)O)CC1	REAL300004436180	1	43	0.0	-72.32	329.41	3.75	-68.57
CC1=CC(C(=O)[O-])=CC=C1C(=O)N1CC[NH+](CC(C)O)CC1	REAL300004436181	1	44	0.0	-75.20	339.32	5.71	-69.49
CC(O)C[NH+]1CCN(C(=O)C2=CC=C(C(=O)[O-])C=C2Cl)CC1	REAL300004436182	1	41	0.0	-74.53	332.18	5.47	-69.06
CC(O)C[NH+]1CCN(C(=O)C2CC3(CC(C(=O)[O-])C3)C2)CC1	REAL300004436183	1	48	0.0	-80.14	361.11	6.20	-73.94
CC(O)C[NH+]1CCN(C(=O)C2=CC=C(CCC(=O)[O-])C=C2)CC1	REAL300004436185	1	47	0.0	-76.73	361.39	6.53	-70.20
CC(O)C[NH+]1CCN(C(=O)C2CC3(C2)C(C(=O)[O-])C3(F)F)CC1	REAL300004436186	1	45	0.0	-66.63	352.93	5.80	-60.83
CC1=C(C(=O)N2CC[NH+](CC(C)O)CC2)C=C(C(=O)[O-])S1	REAL300004436187	1	41	0.0	-68.54	332.56	4.82	-63.72
COC1=CC(C(=O)[O-])=C(Cl)C(C(=O)N2CC[NH+](CC(C)O)CC2)=C1	REAL300004436189	1	45	0.0	-74.54	361.82	4.74	-69.80
CC1=C(C(=O)[O-])C=CC(F)=C1C(=O)N1CC[NH+](CC(C)O)CC1	REAL300004436190	1	44	0.0	-64.44	344.97	5.67	-58.77
CC(O)C[NH+]1CCN(C(=O)CCC2=CC=CN=C2C(=O)[O-])CC1	REAL300004436192	1	46	0.0	-72.32	354.17	4.88	-67.44
CC(O)C[NH+]1CCN(C(=O)/C=C/C2=CC=C(C(=O)[O-])C=C2)CC1	REAL300004436193	1	45	0.0	-81.81	354.07	6.57	-75.24
CC(O)C[NH+]1CCN(C(=O)C2(C(=O)[O-])CC3(CCC3)C2)CC1	REAL300004436194	1	48	0.0	-57.88	347.01	5.70	-52.18
CC(O)C[NH+]1CCN(C(=O)C2=CC3=C(N2)C(C(=O)[O-])=CS3)CC1	REAL300004436195	1	42	0.0	-64.90	343.09	4.55	-60.35
CC(O)C[NH+]1CCN(C(=O)C2=CC3=C(C=C(C(=O)[O-])S3)N2)CC1	REAL300004436196	1	42	0.0	-78.55	343.23	4.69	-73.86
CC(O)C[NH+]1CCN(C(=O)C2=CC3=C(N2)C(C(=O)[O-])=CO3)CC1	REAL300004436197	1	42	0.0	-65.40	334.50	3.69	-61.71
CC1=C(C(=O)[O-])C=CC=C1C(=O)N1CC[NH+](CC(C)O)CC1	REAL300004436198	1	44	0.0	-78.18	333.06	5.57	-72.61
CC(O)C[NH+]1CCN(C(=O)C=CC2=CC=C(C(=O)[O-])N=C2)CC1	REAL300004436199	1	44	0.0	-79.80	349.82	4.82	-74.98
CC(O)C[NH+]1CCN(C(=O)[C@@H]2[C@H]3CC[C@H](O3)[C@@H]2C(=O)[O-])CC1	REAL300004436200	1	46	0.0	-68.63	338.50	3.56	-65.07
CC(O)C[NH+]1CCN(C(=O)C2=CC=CC3=C(C(=O)[O-])C=CC=C23)CC1	REAL300004436201	1	47	0.0	-79.96	360.30	7.13	-72.83
CC1=CC(C(=O)[O-])=CC=C1CC(=O)N1CC[NH+](CC(C)O)CC1	REAL300004436202	1	47	0.0	-89.94	362.10	6.55	-83.39
CC(O)C[NH+]1CCN(C(=O)CC2=CC(C(=O)[O-])=CS2)CC1	REAL300004436203	1	41	0.0	-85.03	336.76	5.16	-79.87
CC(O)C[NH+]1CCN(C(=O)CC2=CC=C(C(=O)[O-])C(F)=C2)CC1	REAL300004436204	1	44	0.0	-92.40	349.72	6.04	-86.36
CC(O)C[NH+]1CCN(C(=O)C23CCC(C(=O)[O-])(CC2)CC3)CC1	REAL300004436206	1	51	0.0	-80.23	355.17	5.66	-74.57
CCOC1=CC=C(C(=O)NC2=CC=C(N3CC[NH+](CC(=O)[O-])CC3)C=C2)C=C1	REAL300004436207	1	53	0.0	-41.51	408.64	8.52	-32.99
O=C([O-])C[NH+]1CCN(C2=CC=C(NC(=O)C3=CC=CC(F)=C3)C=C2)CC1	REAL300004436208	1	46	0.0	-42.90	363.79	8.34	-34.56
CC1CC1C(=O)NC1=CC=C(N2CC[NH+](CC(=O)[O-])CC2)C=C1	REAL300004436209	1	46	0.0	-36.99	353.60	7.43	-29.56
CC(OC1=CC=CC=C1)C(=O)NC1=CC=C(N2CC[NH+](CC(=O)[O-])CC2)C=C1	REAL300004436210	1	53	0.0	-40.80	407.33	9.37	-31.43
COC1=CC=CC(CC(=O)NC2=CC=C(N3CC[NH+](CC(=O)[O-])CC3)C=C2)=C1	REAL300004436211	1	53	0.0	-40.02	411.49	8.26	-31.76
COC1=CC=C(OCC(=O)NC2=CC=C(N3CC[NH+](CC(=O)[O-])CC3)C=C2)C=C1	REAL300004436212	1	54	0.0	-42.16	420.40	8.05	-34.11
CC1=CC=CC(OCC(=O)NC2=CC=C(N3CC[NH+](CC(=O)[O-])CC3)C=C2)=C1	REAL300004436213	1	53	0.0	-41.07	412.32	9.44	-31.63
COC1=CC=CC=C1OCC(=O)NC1=CC=C(N2CC[NH+](CC(=O)[O-])CC2)C=C1	REAL300004436214	1	54	0.0	-44.35	420.16	8.53	-35.82
N#CC1=CC=C(OCC(=O)NC2=CC=C(N3CC[NH+](CC(=O)[O-])CC3)C=C2)C=C1	REAL300004436215	1	51	0.0	-43.99	411.73	9.18	-34.81
O=C([O-])C[NH+]1CCN(C2=CC=C(NC(=O)CCCOC3=CC=CC=C3)C=C2)CC1	REAL300004436216	1	56	0.0	-40.50	433.36	9.35	-31.15
O=C([O-])C[NH+]1CCN(C2=CC=C(NC(=O)C3=CC4=CC=CC=C4O3)C=C2)CC1	REAL300004436217	1	49	0.0	-39.45	388.31	8.69	-30.76
CCOC1=CC=C(CC(=O)NC2=CC=C(N3CC[NH+](CC(=O)[O-])CC3)C=C2)C=C1	REAL300004436218	1	56	0.0	-39.89	433.35	9.18	-30.71
CC1=CC=C(C(=O)NC2=CC=C(N3CC[NH+](CC(=O)[O-])CC3)C=C2)O1	REAL300004436219	1	46	0.0	-39.54	363.52	7.11	-32.43
O=C([O-])C[NH+]1CCN(C2=CC=C(NC(=O)CCC(=O)C3=CC=CC=C3)C=C2)CC1	REAL300004436220	1	54	0.0	-38.40	423.62	9.59	-28.81
O=C([O-])C[NH+]1CCN(C2=CC=C(NC(=O)CC3=CC=CC=C3Cl)C=C2)CC1	REAL300004436221	1	49	0.0	-38.10	395.91	9.37	-28.73
CC1=CC=C(OCC(=O)NC2=CC=C(N3CC[NH+](CC(=O)[O-])CC3)C=C2)C=C1	REAL300004436222	1	53	0.0	-40.84	412.31	9.44	-31.40
O=C([O-])C[NH+]1CCN(C2=CC=C(NC(=O)C3=CC(F)=CC(F)=C3)C=C2)CC1	REAL300004436223	1	46	0.0	-39.26	370.20	8.40	-30.86
COC1=CC=CC=C1CC(=O)NC1=CC=C(N2CC[NH+](CC(=O)[O-])CC2)C=C1	REAL300004436224	1	53	0.0	-39.20	410.31	8.32	-30.88
COC1=CC=CC=C1CCC(=O)NC1=CC=C(N2CC[NH+](CC(=O)[O-])CC2)C=C1	REAL300004436225	1	56	0.0	-38.23	431.71	9.12	-29.11
O=C([O-])C[NH+]1CCN(C2=CC=C(NC(=O)COC3=CC=C(F)C=C3)C=C2)CC1	REAL300004436226	1	50	0.0	-41.30	397.32	8.84	-32.46
CC1=CC=CC=C1CC(=O)NC1=CC=C(N2CC[NH+](CC(=O)[O-])CC2)C=C1	REAL300004436227	1	52	0.0	-38.22	398.74	9.44	-28.78
CC(C)CC1=CC=C(C(=O)NC2=CC=C(N3CC[NH+](CC(=O)[O-])CC3)C=C2)C=C1	REAL300004436228	1	58	0.0	-40.17	438.22	10.97	-29.20
O=C([O-])C[NH+]1CCN(C2=CC=C(NC(=O)CCC3=CC=CC=C3F)C=C2)CC1	REAL300004436229	1	52	0.0	-37.83	408.96	9.80	-28.03
O=C([O-])C[NH+]1CCN(C2=CC=C(NC(=O)C3=CC4=CC=CC=C4S3)C=C2)CC1	REAL300004436230	1	49	0.0	-39.71	396.47	9.70	-30.01
COC1=CC=C(C)C=C1C(=O)NC1=CC=C(N2CC[NH+](CC(=O)[O-])CC2)C=C1	REAL300004436231	1	53	0.0	-43.27	406.10	9.41	-33.86
O=C([O-])C[NH+]1CCN(C2=CC=C(NC(=O)C3=CC=C(Cl)C=C3F)C=C2)CC1	REAL300004436232	1	46	0.0	-43.41	378.65	8.88	-34.53
CC1=CC=C(C(=O)NC2=CC=C(N3CC[NH+](CC(=O)[O-])CC3)C=C2)C=C1F	REAL300004436233	1	49	0.0	-42.87	384.07	8.98	-33.89
O=C([O-])C[NH+]1CCN(C2=CC=C(NC(=O)C3COC4=CC=CC=C4C3)C=C2)CC1	REAL300004436234	1	54	0.0	-38.36	411.78	8.80	-29.56
COC1=CC=C(C(=O)NC2=CC=C(N3CC[NH+](CC(=O)[O-])CC3)C=C2)C=N1	REAL300004436235	1	49	0.0	-40.48	384.49	5.01	-35.47
O=C([O-])C[NH+]1CCN(C2=CC=C(NC(=O)C3CCCC3)C=C2)CC1	REAL300004436236	1	49	0.0	-36.41	364.91	7.86	-28.55
CC1=CC=CC=C1C(=O)NC1=CC=C(N2CC[NH+](CC(=O)[O-])CC2)C=C1	REAL300004436237	1	49	0.0	-39.63	373.50	8.95	-30.68
O=C([O-])C[NH+]1CCN(C2=CC=C(NC(=O)C3=C(F)C=CC=C3F)C=C2)CC1	REAL300004436238	1	46	0.0	-43.23	373.65	8.23	-35.00
COC1=CC=CC(C(=O)NC2=CC=C(N3CC[NH+](CC(=O)[O-])CC3)C=C2)=C1OC	REAL300004436239	1	54	0.0	-45.44	415.75	8.50	-36.94
COC1=CC(OC)=CC(C(=O)NC2=CC=C(N3CC[NH+](CC(=O)[O-])CC3)C=C2)=C1	REAL300004436240	1	54	0.0	-42.01	416.31	6.88	-35.13
O=C([O-])C[NH+]1CCN(C2=CC=C(NC(=O)C3=CC=CC=C3Cl)C=C2)CC1	REAL300004436241	1	46	0.0	-42.19	369.62	8.79	-33.40
O=C([O-])C[NH+]1CCN(C2=CC=C(NC(=O)C3=CC=C(F)C=C3)C=C2)CC1	REAL300004436242	1	46	0.0	-40.31	363.77	8.34	-31.97
CCCCC(=O)NC1=CC=C(N2CC[NH+](CC(=O)[O-])CC2)C=C1	REAL300004436243	1	48	0.0	-36.67	364.97	7.52	-29.15
O=C([O-])C[NH+]1CCN(C2=CC=C(NC(=O)C3=CC=CO3)C=C2)CC1	REAL300004436244	1	43	0.0	-40.03	341.60	6.29	-33.74
COC1=CC=C(C(=O)NC2=CC=C(N3CC[NH+](CC(=O)[O-])CC3)C=C2)C=C1	REAL300004436245	1	50	0.0	-41.72	386.79	7.58	-34.14
O=C([O-])C[NH+]1CCN(C2=CC=C(NC(=O)C3CCCCC3)C=C2)CC1	REAL300004436246	1	52	0.0	-36.21	382.94	8.52	-27.69
CCCCCC(=O)NC1=CC=C(N2CC[NH+](CC(=O)[O-])CC2)C=C1	REAL300004436247	1	51	0.0	-36.54	386.47	8.30	-28.24
COC1=CC=C(CC(=O)NC2=CC=C(N3CC[NH+](CC(=O)[O-])CC3)C=C2)C=C1	REAL300004436248	1	53	0.0	-39.93	411.50	8.26	-31.67
COC1=CC=CC(OC)=C1C(=O)NC1=CC=C(N2CC[NH+](CC(=O)[O-])CC2)C=C1	REAL300004436249	1	54	0.0	-44.83	419.49	6.82	-38.01
COC1=CC=CC=C1C=CC(=O)NC1=CC=C(N2CC[NH+](CC(=O)[O-])CC2)C=C1	REAL300004436250	1	54	0.0	-43.29	420.24	8.83	-34.46
CC1=CC=CC=C1OCC(=O)NC1=CC=C(N2CC[NH+](CC(=O)[O-])CC2)C=C1	REAL300004436251	1	53	0.0	-40.66	410.99	9.48	-31.18
CCOCC(=O)NC1=CC=C(N2CC[NH+](CC(=O)[O-])CC2)C=C1	REAL300004436252	1	46	0.0	-39.77	356.55	6.22	-33.55
CC1=CC(C)=CC(OCC(=O)NC2=CC=C(N3CC[NH+](CC(=O)[O-])CC3)C=C2)=C1	REAL300004436253	1	56	0.0	-41.01	433.73	10.10	-30.91
O=C([O-])C[NH+]1CCN(C2=CC=C(NC(=O)C3CCCO3)C=C2)CC1	REAL300004436254	1	47	0.0	-40.62	357.74	6.47	-34.15
CC1=CC=C(OC(C)C(=O)NC2=CC=C(N3CC[NH+](CC(=O)[O-])CC3)C=C2)C=C1	REAL300004436255	1	56	0.0	-40.70	428.74	10.05	-30.65
CC1=C(C(=O)NC2=CC=C(N3CC[NH+](CC(=O)[O-])CC3)C=C2)SN=N1	REAL300004436256	1	44	0.0	-39.84	357.60	5.46	-34.38
O=C([O-])C[NH+]1CCN(C2=CC=C(NC(=O)C3=NOC(C4CC4)=C3)C=C2)CC1	REAL300004436257	1	49	0.0	-38.35	389.37	7.96	-30.39
CC1(C(=O)NC2=CC=C(N3CC[NH+](CC(=O)[O-])CC3)C=C2)CCOCC1	REAL300004436258	1	53	0.0	-37.10	387.08	6.53	-30.57
N#CC1(C(=O)NC2=CC=C(N3CC[NH+](CC(=O)[O-])CC3)C=C2)CCOCC1	REAL300004436259	1	51	0.0	-38.11	390.05	6.01	-32.10
CC(C)COC(C)C(=O)NC1=CC=C(N2CC[NH+](CC(=O)[O-])CC2)C=C1	REAL300004436260	1	55	0.0	-39.03	416.93	8.43	-30.60
O=C([O-])C[NH+]1CCN(C2=CC=C(NC(=O)CCC3=CC=C(F)C=C3)C=C2)CC1	REAL300004436261	1	52	0.0	-37.83	409.80	9.83	-28.00
CCOC1=CC=CC=C1C(=O)NC1=CC=C(N2CC[NH+](CC(=O)[O-])CC2)C=C1	REAL300004436262	1	53	0.0	-43.62	406.28	9.65	-33.97
CN1C=CC(C(=O)NC2=CC=C(N3CC[NH+](CC(=O)[O-])CC3)C=C2)=CC1=O	REAL300004436263	1	49	0.0	-52.67	382.54	7.09	-45.58
CC(C(=O)NC1=CC=C(N2CC[NH+](CC(=O)[O-])CC2)C=C1)N1C=CC=N1	REAL300004436264	1	49	0.0	-41.82	380.97	6.87	-34.95
CCOC1=CC=C(C(=O)NC2=CC=C(N3CC[NH+](CC(=O)[O-])CC3)C=C2)C=N1	REAL300004436265	1	52	0.0	-40.28	406.35	5.94	-34.34
O=C([O-])C[NH+]1CCN(C2=CC=C(NC(=O)C3=CC=CC4=C3OCCO4)C=C2)CC1	REAL300004436266	1	52	0.0	-45.23	399.60	8.46	-36.77
CC(C)OC1=CC=C(C(=O)NC2=CC=C(N3CC[NH+](CC(=O)[O-])CC3)C=C2)C=N1	REAL300004436267	1	55	0.0	-40.27	426.20	6.85	-33.42
O=C([O-])C[NH+]1CCN(C2=CC=C(NC(=O)CC3=CN4C=CC=CC4=N3)C=C2)CC1	REAL300004436268	1	52	0.0	-46.47	408.12	9.57	-36.90
CN1N=CC=C1C(=O)NC1=CC=C(N2CC[NH+](CC(=O)[O-])CC2)C=C1	REAL300004436269	1	46	0.0	-41.81	356.00	6.20	-35.61
CCN1N=C(C(C)C)C=C1C(=O)NC1=CC=C(N2CC[NH+](CC(=O)[O-])CC2)C=C1	REAL300004436270	1	58	0.0	-39.34	436.87	9.08	-30.26
CC1=NC(CC(=O)NC2=CC=C(N3CC[NH+](CC(=O)[O-])CC3)C=C2)=CS1	REAL300004436271	1	48	0.0	-40.83	387.42	6.83	-34.00
CC1=NOC(C(=O)NC2=CC=C(N3CC[NH+](CC(=O)[O-])CC3)C=C2)=C1	REAL300004436272	1	45	0.0	-38.35	358.03	6.31	-32.04
CC1=CC=C(CC(=O)NC2=CC=C(N3CC[NH+](CC(=O)[O-])CC3)C=C2)C=N1	REAL300004436273	1	51	0.0	-40.89	398.43	7.78	-33.11
O=C([O-])C[NH+]1CCN(C2=CC=C(NC(=O)CCC3=NC=CS3)C=C2)CC1	REAL300004436274	1	48	0.0	-37.97	388.18	6.88	-31.09
CCC1=NC(CC(=O)NC2=CC=C(N3CC[NH+](CC(=O)[O-])CC3)C=C2)=CS1	REAL300004436275	1	51	0.0	-40.64	408.91	7.59	-33.05
CC1=CN(CCC(=O)NC2=CC=C(N3CC[NH+](CC(=O)[O-])CC3)C=C2)N=C1	REAL300004436276	1	52	0.0	-38.24	406.26	7.61	-30.63
COCC1=NC(C(=O)NC2=CC=C(N3CC[NH+](CC(=O)[O-])CC3)C=C2)=CS1	REAL300004436277	1	49	0.0	-40.29	400.23	5.04	-35.25
CC1=NN(C)C(C)=C1C(=O)C(=O)NC1=CC=C(N2CC[NH+](CC(=O)[O-])CC2)C=C1	REAL300004436278	1	54	0.0	-40.55	427.78	6.99	-33.56
O=C([O-])C[NH+]1CCN(C2=CC=C(NC(=O)CN3C=CC=N3)C=C2)CC1	REAL300004436279	1	46	0.0	-44.14	362.21	6.40	-37.74
CC1=NN(C)C(C)=C1CC(=O)NC1=CC=C(N2CC[NH+](CC(=O)[O-])CC2)C=C1	REAL300004436280	1	55	0.0	-42.86	423.88	7.74	-35.12
CC1=C(C(=O)NC2=CC=C(N3CC[NH+](CC(=O)[O-])CC3)C=C2)SC=N1	REAL300004436281	1	45	0.0	-40.37	361.54	6.06	-34.31
CC1=NN(C)C(C(=O)NC2=CC=C(N3CC[NH+](CC(=O)[O-])CC3)C=C2)=C1	REAL300004436282	1	49	0.0	-40.88	379.80	6.61	-34.27
O=C([O-])C[NH+]1CCN(C2=CC=C(NC(=O)C3=CC=NC=C3)C=C2)CC1	REAL300004436283	1	45	0.0	-41.51	352.56	6.52	-34.99
O=C([O-])C[NH+]1CCN(C2=CC=C(NC(=O)C3=CC=CN=C3)C=C2)CC1	REAL300004436284	1	45	0.0	-40.56	352.08	6.52	-34.04
CCOC1=NC=CC=C1C(=O)NC1=CC=C(N2CC[NH+](CC(=O)[O-])CC2)C=C1	REAL300004436285	1	52	0.0	-45.58	404.26	7.09	-38.49
O=C([O-])C[NH+]1CCN(C2=CC=C(NC(=O)CN3CCCCCC3=O)C=C2)CC1	REAL300004436286	1	56	0.0	-43.15	413.67	8.00	-35.15
O=C([O-])C[NH+]1CCN(C2=CC=C(NC(=O)CN3CSCC3=O)C=C2)CC1	REAL300004436287	1	48	0.0	-43.20	386.28	6.34	-36.86
CC(=O)N1CCC(C(=O)NC2=CC=C(N3CC[NH+](CC(=O)[O-])CC3)C=C2)CC1	REAL300004436288	1	56	0.0	-45.46	418.24	7.35	-38.11
CC1=CC=CC2=NC(C(=O)NC3=CC=C(N4CC[NH+](CC(=O)[O-])CC4)C=C3)=CN21	REAL300004436289	1	52	0.0	-42.10	407.76	9.23	-32.87
O=C([O-])C[NH+]1CCN(C2=CC=C(NC(=O)C3CC(=O)N(C4CC4)C3)C=C2)CC1	REAL300004436290	1	54	0.0	-43.78	411.12	7.47	-36.31
CC1=CC2=NC(C(=O)NC3=CC=C(N4CC[NH+](CC(=O)[O-])CC4)C=C3)=CN2C=C1	REAL300004436291	1	52	0.0	-41.90	408.81	9.42	-32.48
COC1=CC=CC=C1C(=O)NC1=CC=C(N2CC[NH+](CC(=O)[O-])CC2)C=C1	REAL300004436292	1	50	0.0	-43.76	384.71	8.74	-35.02
O=C([O-])C[NH+]1CCN(C2=CC=C(NC(=O)CC3=CNC4=CC=CC=C34)C=C2)CC1	REAL300004436293	1	53	0.0	-41.01	413.90	9.02	-31.99
O=C([O-])C[NH+]1CCN(C2=CC=C(NC(=O)C3=CN4C=CC=CC4=N3)C=C2)CC1	REAL300004436294	1	49	0.0	-42.38	387.83	8.76	-33.62
CN1N=C(C(=O)NC2=CC=C(N3CC[NH+](CC(=O)[O-])CC3)C=C2)C=CC1=O	REAL300004436295	1	48	0.0	-40.89	379.86	5.38	-35.51
O=C([O-])C[NH+]1CCN(C2=CC=C(NC(=O)C3=CC(F)=CC=C3F)C=C2)CC1	REAL300004436296	1	46	0.0	-41.86	368.05	8.43	-33.43
O=C([O-])C[NH+]1CCN(C2=CC=C(NC(=O)CC3=NOC4=CC=CC=C43)C=C2)CC1	REAL300004436297	1	51	0.0	-49.49	405.07	8.30	-41.19
CN1N=C(C(=O)NC2=CC=C(N3CC[NH+](CC(=O)[O-])CC3)C=C2)CCC1=O	REAL300004436298	1	50	0.0	-40.04	389.05	5.48	-34.56
O=C([O-])C[NH+]1CCN(C2=CC=C(NC(=O)CC3=CC=C4OCCC4=C3)C=C2)CC1	REAL300004436299	1	54	0.0	-40.66	417.89	8.80	-31.86
O=C([O-])C[NH+]1CCN(C2=CC=C(NC(=O)C3=C4N=CC=CN4N=C3)C=C2)CC1	REAL300004436300	1	48	0.0	-50.15	381.39	7.21	-42.94
O=C([O-])C[NH+]1CCN(C2=CC=C(NC(=O)C3=CC=C4NC=CC4=C3)C=C2)CC1	REAL300004436301	1	50	0.0	-44.11	388.68	8.32	-35.79
CC1=CC=C(C(=O)NC2=CC=C(N3CC[NH+](CC(=O)[O-])CC3)C=C2)C(=O)N1	REAL300004436302	1	49	0.0	-43.40	380.94	6.08	-37.32
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CN1N=NC2=CC(C(=O)NC3=CC=C(N4CC[NH+](CC(=O)[O-])CC4)C=C3)=CC=C21	REAL300004436304	1	51	0.0	-45.52	401.30	6.74	-38.78
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CC1=CC(C(=O)NC2=CC=C(N3CC[NH+](CC(=O)[O-])CC3)C=C2)=NO1	REAL300004436320	1	45	0.0	-39.25	358.02	6.37	-32.88
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CCC1=NOC(C)=C1C(=O)NC1=CC=C(N2CC[NH+](CC(=O)[O-])CC2)C=C1	REAL300004436324	1	51	0.0	-40.92	402.18	7.85	-33.07
CN1C=C(C=CC(=O)NC2=CC=C(N3CC[NH+](CC(=O)[O-])CC3)C=C2)C=N1	REAL300004436325	1	50	0.0	-43.07	395.58	7.33	-35.74
CC1=NC(C)=C(C(=O)NC2=CC=C(N3CC[NH+](CC(=O)[O-])CC3)C=C2)S1	REAL300004436326	1	48	0.0	-40.18	383.48	6.77	-33.41
CC(=O)C1=CN(C)C(C(=O)NC2=CC=C(N3CC[NH+](CC(=O)[O-])CC3)C=C2)=C1	REAL300004436327	1	52	0.0	-44.24	404.84	8.36	-35.88
CC1=NN(C)C(C)=C1CCC(=O)NC1=CC=C(N2CC[NH+](CC(=O)[O-])CC2)C=C1	REAL300004436328	1	58	0.0	-40.85	445.28	8.54	-32.31
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CC(C)(C)C(=O)NCCC(=O)NC1=CC=C(N2CC[NH+](CC(=O)[O-])CC2)C=C1	REAL300004436330	1	58	0.0	-45.48	441.51	6.34	-39.14
COC1=CC=CC(OCC(=O)NC2=CC=C(N3CC[NH+](CC(=O)[O-])CC3)C=C2)=C1	REAL300004436331	1	54	0.0	-43.58	420.40	8.07	-35.51
CN1C=C(CCC(=O)NC2=CC=C(N3CC[NH+](CC(=O)[O-])CC3)C=C2)C=N1	REAL300004436332	1	52	0.0	-40.46	406.21	7.55	-32.91
CC1=CN(CC(=O)NC2=CC=C(N3CC[NH+](CC(=O)[O-])CC3)C=C2)N=C1	REAL300004436333	1	49	0.0	-43.83	384.08	7.08	-36.75
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COCC1=CC=C(C(=O)NC2=CC=C(N3CC[NH+](CC(=O)[O-])CC3)C=C2)O1	REAL300004436335	1	50	0.0	-39.94	397.18	6.17	-33.77
CC(C)=CC1C(C(=O)NC2=CC=C(N3CC[NH+](CC(=O)[O-])CC3)C=C2)C1(C)C	REAL300004436336	1	59	0.0	-36.91	446.00	10.46	-26.45
COC1=CC(CC(=O)NC2=CC=C(N3CC[NH+](CC(=O)[O-])CC3)C=C2)=CC=C1C	REAL300004436337	1	56	0.0	-40.01	431.57	9.00	-31.01
COC1=CC=CC(CCC(=O)NC2=CC=C(N3CC[NH+](CC(=O)[O-])CC3)C=C2)=C1	REAL300004436338	1	56	0.0	-38.36	432.90	9.06	-29.30
CC1=CC=CC(CCC(=O)NC2=CC=C(N3CC[NH+](CC(=O)[O-])CC3)C=C2)=C1	REAL300004436339	1	55	0.0	-36.86	424.80	10.43	-26.43
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CC(=O)NCCC(=O)NC1=CC=C(N2CC[NH+](CC(=O)[O-])CC2)C=C1	REAL300004436341	1	49	0.0	-46.21	382.77	4.29	-41.92
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CC(CC(=O)NC1=CC=C(N2CC[NH+](CC(=O)[O-])CC2)C=C1)C1=CC=CC=C1	REAL300004436345	1	55	0.0	-36.81	416.56	10.22	-26.59
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CC(C)(C)CCC(=O)NC1=CC=C(N2CC[NH+](CC(=O)[O-])CC2)C=C1	REAL300004436354	1	54	0.0	-36.46	398.71	8.43	-28.03
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CC(C)C1=NN(C)C(C(=O)NC2=CC=C(N3CC[NH+](CC(=O)[O-])CC3)C=C2)=C1	REAL300004436358	1	55	0.0	-39.89	417.63	8.09	-31.80
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CC1(C(=O)NC2=CC=C(N3CC[NH+](CC(=O)[O-])CC3)C=C2)CCCO1	REAL300004436360	1	50	0.0	-35.66	375.97	6.18	-29.48
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CCC(OC1CCCC1)C(=O)NC1=CC=C(N2CC[NH+](CC(=O)[O-])CC2)C=C1	REAL300004436367	1	59	0.0	-37.52	439.95	9.77	-27.75
CC(C)N1C=CC(C(=O)NC2=CC=C(N3CC[NH+](CC(=O)[O-])CC3)C=C2)=N1	REAL300004436368	1	52	0.0	-41.02	402.72	7.45	-33.57
CCOC1=CC=C(C(=O)NC2=CC=C(N3CC[NH+](CC(=O)[O-])CC3)C=C2)C=C1C	REAL300004436369	1	56	0.0	-41.50	428.40	9.26	-32.24
CC1=NN(C)C=C1C(=O)NC1=CC=C(N2CC[NH+](CC(=O)[O-])CC2)C=C1	REAL300004436370	1	49	0.0	-45.09	380.52	6.64	-38.45
CC1CCCC(OCC(=O)NC2=CC=C(N3CC[NH+](CC(=O)[O-])CC3)C=C2)C1	REAL300004436371	1	59	0.0	-39.27	437.22	9.58	-29.69
CC1=NOC(COCC(=O)NC2=CC=C(N3CC[NH+](CC(=O)[O-])CC3)C=C2)=N1	REAL300004436372	1	51	0.0	-50.19	407.77	4.86	-45.33
CC1CCC(=CC(=O)NC2=CC=C(N3CC[NH+](CC(=O)[O-])CC3)C=C2)CC1	REAL300004436373	1	56	0.0	-38.03	413.75	9.70	-28.33
CC(C)C(C)C(=O)NC1=CC=C(N2CC[NH+](CC(=O)[O-])CC2)C=C1	REAL300004436374	1	51	0.0	-36.14	375.10	7.85	-28.29
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COC1=CC=C(C(=O)NC2=CC=C(N3CC[NH+](CC(=O)[O-])CC3)C=C2)C=C1OC	REAL300004436376	1	54	0.0	-44.08	416.00	7.49	-36.59
CCCC(C(=O)NC1=CC=C(N2CC[NH+](CC(=O)[O-])CC2)C=C1)C1=CC=CC=C1	REAL300004436377	1	58	0.0	-37.79	438.93	10.95	-26.84
CC1=CC=C(C=CC(=O)NC2=CC=C(N3CC[NH+](CC(=O)[O-])CC3)C=C2)O1	REAL300004436378	1	50	0.0	-37.56	396.43	8.50	-29.06
NC(=O)NC1=CC=C(C(=O)NC2=CC=C(N3CC[NH+](CC(=O)[O-])CC3)C=C2)C=C1	REAL300004436379	1	52	0.0	-49.28	406.35	4.37	-44.91
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CC(=O)NCCCCCC(=O)NC1=CC=C(N2CC[NH+](CC(=O)[O-])CC2)C=C1	REAL300004436381	1	58	0.0	-43.34	447.26	6.66	-36.68
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CC1=NOC(CCC(=O)NC2=CC=C(N3CC[NH+](CC(=O)[O-])CC3)C=C2)=N1	REAL300004436385	1	50	0.0	-39.24	394.97	5.36	-33.88
CC(NC(=O)C(C)(C)C)C(=O)NC1=CC=C(N2CC[NH+](CC(=O)[O-])CC2)C=C1	REAL300004436386	1	58	0.0	-38.45	438.74	6.54	-31.91
O=C([O-])C[NH+]1CCN(C2=CC=C(NC(=O)C3=CC4=CC(F)=CC=C4N3)C=C2)CC1	REAL300004436387	1	50	0.0	-42.01	397.54	8.29	-33.72
CCCC1=CC(C(=O)NC2=CC=C(N3CC[NH+](CC(=O)[O-])CC3)C=C2)=NN1	REAL300004436388	1	52	0.0	-40.15	405.10	6.82	-33.33
CSC1=CC=C(C)C(C(=O)NC2=CC=C(N3CC[NH+](CC(=O)[O-])CC3)C=C2)=C1	REAL300004436389	1	53	0.0	-38.56	413.66	9.97	-28.59
O=C([O-])C[NH+]1CCN(C2=CC=C(NC(=O)COCC3CC3)C=C2)CC1	REAL300004436390	1	50	0.0	-39.82	388.23	7.81	-32.01
CC(C)(C)C1=CC(C(=O)NC2=CC=C(N3CC[NH+](CC(=O)[O-])CC3)C=C2)=NN1	REAL300004436391	1	55	0.0	-39.72	421.84	7.18	-32.54
O=C([O-])C[NH+]1CCN(C2=CC=C(NC(=O)C3=NNC4=C3CCCC4)C=C2)CC1	REAL300004436392	1	53	0.0	-40.70	401.53	7.13	-33.57
COCC1=CC=CC=C1C(=O)NC1=CC=C(N2CC[NH+](CC(=O)[O-])CC2)C=C1	REAL300004436393	1	53	0.0	-40.70	404.97	8.21	-32.49
CCC1=CC(C(=O)NC2=CC=C(N3CC[NH+](CC(=O)[O-])CC3)C=C2)=NN1	REAL300004436394	1	49	0.0	-40.40	383.60	6.04	-34.36
CC1=CC=CC(C(=O)NC2=CC=C(N3CC[NH+](CC(=O)[O-])CC3)C=C2)=C1	REAL300004436395	1	49	0.0	-40.96	378.78	8.93	-32.03
CC(C(=O)NC1=CC=C(N2CC[NH+](CC(=O)[O-])CC2)C=C1)C1=CSC=C1	REAL300004436396	1	49	0.0	-37.93	388.94	8.52	-29.41
CC(C(=O)NC1=CC=C(N2CC[NH+](CC(=O)[O-])CC2)C=C1)C1=CC=CS1	REAL300004436397	1	49	0.0	-37.72	390.16	8.70	-29.02
CC(C)(C(=O)NC1=CC=C(N2CC[NH+](CC(=O)[O-])CC2)C=C1)C1=CC=CC(F)=C1	REAL300004436398	1	55	0.0	-39.20	419.56	9.93	-29.27
CC(CC1=CC=CC=C1F)C(=O)NC1=CC=C(N2CC[NH+](CC(=O)[O-])CC2)C=C1	REAL300004436399	1	55	0.0	-37.58	425.74	10.28	-27.30
CC1=CC=CC(C(C)C(=O)NC2=CC=C(N3CC[NH+](CC(=O)[O-])CC3)C=C2)=C1	REAL300004436400	1	55	0.0	-38.20	419.29	10.17	-28.03
CCN1C=C(C(=O)NC2=CC=C(N3CC[NH+](CC(=O)[O-])CC3)C=C2)C(C(C)C)=N1	REAL300004436401	1	58	0.0	-44.51	443.50	8.80	-35.71
CCC1=CC=C(CC(=O)NC2=CC=C(N3CC[NH+](CC(=O)[O-])CC3)C=C2)C=C1	REAL300004436402	1	55	0.0	-38.10	424.88	10.40	-27.70
CC1=NC(C)=C(C(=O)NC2=CC=C(N3CC[NH+](CC(=O)[O-])CC3)C=C2)O1	REAL300004436403	1	48	0.0	-40.03	376.35	4.34	-35.69
CCCCSCCC(=O)NC1=CC=C(N2CC[NH+](CC(=O)[O-])CC2)C=C1	REAL300004436404	1	55	0.0	-36.01	431.17	9.68	-26.33
CSC1=C(C(=O)NC2=CC=C(N3CC[NH+](CC(=O)[O-])CC3)C=C2)SC=C1	REAL300004436405	1	47	0.0	-41.48	386.41	8.31	-33.17
O=C([O-])C[NH+]1CCN(C2=CC=C(NC(=O)CN3N=CC4=CC=CC=C43)C=C2)CC1	REAL300004436406	1	52	0.0	-43.05	410.68	8.57	-34.48
COC1=CC=C(C(C)C(=O)NC2=CC=C(N3CC[NH+](CC(=O)[O-])CC3)C=C2)C=C1	REAL300004436407	1	56	0.0	-39.48	427.37	8.80	-30.68
O=C([O-])C[NH+]1CCN(C2=CC=C(NC(=O)C3=C4C=CC=CN4N=C3)C=C2)CC1	REAL300004436408	1	49	0.0	-44.51	384.57	8.04	-36.47
CSC1=CC=C(C(=O)NC2=CC=C(N3CC[NH+](CC(=O)[O-])CC3)C=C2)O1	REAL300004436409	1	47	0.0	-38.68	384.85	7.47	-31.21
CC(C(=O)NC1=CC=C(N2CC[NH+](CC(=O)[O-])CC2)C=C1)C1=CC=CC=C1F	REAL300004436410	1	52	0.0	-37.59	402.91	9.52	-28.07
O=C([O-])C[NH+]1CCN(C2=CC=C(NC(=O)CCCC3CCCCC3)C=C2)CC1	REAL300004436411	1	61	0.0	-36.43	445.67	10.71	-25.72
CC1=CC=CC(C(=O)NC2=CC=C(N3CC[NH+](CC(=O)[O-])CC3)C=C2)=C1[N+](=O)[O-]	REAL300004436412	1	51	0.0	-53.00	404.29	10.73	-42.27
O=C([O-])C[NH+]1CCN(C2=CC=C(NC(=O)C3=CC4=C(CCCC4)S3)C=C2)CC1	REAL300004436413	1	53	0.0	-39.52	413.13	9.91	-29.61
O=C([O-])C[NH+]1CCN(C2=CC=C(NC(=O)C3=CC4=C(CCC4)S3)C=C2)CC1	REAL300004436414	1	50	0.0	-39.85	395.40	9.31	-30.54
O=C([O-])C[NH+]1CCN(C2=CC=C(NC(=O)C3=C(C4CC4)C=CS3)C=C2)CC1	REAL300004436415	1	50	0.0	-39.49	395.13	9.39	-30.10
CC1=CC=C(C=CC(=O)NC2=CC=C(N3CC[NH+](CC(=O)[O-])CC3)C=C2)C=C1	REAL300004436416	1	53	0.0	-40.43	413.28	10.15	-30.28
O=C([O-])C[NH+]1CCN(C2=CC=C(NC(=O)C3=CC4=CC=CC(F)=C4O3)C=C2)CC1	REAL300004436417	1	49	0.0	-39.91	394.74	8.75	-31.16
O=C([O-])C[NH+]1CCN(C2=CC=C(NC(=O)C3=CC(Cl)=C(Cl)N3)C=C2)CC1	REAL300004436418	1	44	0.0	-39.57	378.32	6.98	-32.59
O=C([O-])C[NH+]1CCN(C2=CC=C(NC(=O)CCN3C=NC=N3)C=C2)CC1	REAL300004436419	1	48	0.0	-40.18	379.15	8.37	-31.81
O=C([O-])C[NH+]1CCN(C2=CC=C(NC(=O)C3CC4=CC=CC=C4S3)C=C2)CC1	REAL300004436420	1	51	0.0	-38.34	404.68	9.81	-28.53
CCC=C(C)C(=O)NC1=CC=C(N2CC[NH+](CC(=O)[O-])CC2)C=C1	REAL300004436421	1	49	0.0	-39.68	370.63	8.00	-31.68
COC1=CC=C(F)C=C1C(=O)NC1=CC=C(N2CC[NH+](CC(=O)[O-])CC2)C=C1	REAL300004436422	1	50	0.0	-41.75	390.82	8.80	-32.95
CCC(C)C(=O)NC1=CC=C(N2CC[NH+](CC(=O)[O-])CC2)C=C1	REAL300004436423	1	48	0.0	-36.38	359.91	7.28	-29.10
C=CCOC1=CC=CC=C1C(=O)NC1=CC=C(N2CC[NH+](CC(=O)[O-])CC2)C=C1	REAL300004436424	1	54	0.0	-43.94	419.47	10.24	-33.70
CC(=O)NCC(=O)NCC(=O)NC1=CC=C(N2CC[NH+](CC(=O)[O-])CC2)C=C1	REAL300004436425	1	53	0.0	-41.91	419.60	2.16	-39.75
O=C([O-])C[NH+]1CCN(C2=CC=C(NC(=O)COC3CCCCC3)C=C2)CC1	REAL300004436426	1	56	0.0	-39.23	418.46	8.88	-30.35
COCCCC(=O)NC1=CC=C(N2CC[NH+](CC(=O)[O-])CC2)C=C1	REAL300004436427	1	49	0.0	-39.09	377.15	5.81	-33.28
CCOC(C)C(=O)NC1=CC=C(N2CC[NH+](CC(=O)[O-])CC2)C=C1	REAL300004436428	1	49	0.0	-39.53	375.33	6.95	-32.58
CCOCCCC(=O)NC1=CC=C(N2CC[NH+](CC(=O)[O-])CC2)C=C1	REAL300004436429	1	52	0.0	-39.03	399.00	6.78	-32.25
CC(C)OCCC(=O)NC1=CC=C(N2CC[NH+](CC(=O)[O-])CC2)C=C1	REAL300004436430	1	52	0.0	-36.46	397.78	6.76	-29.70
O=C([O-])C[NH+]1CCN(C2=CC=C(NC(=O)CCOCC3CCCO3)C=C2)CC1	REAL300004436431	1	57	0.0	-38.62	434.59	6.48	-32.14
CC(CC1CCCCC1)C(=O)NC1=CC=C(N2CC[NH+](CC(=O)[O-])CC2)C=C1	REAL300004436432	1	61	0.0	-35.61	439.49	10.51	-25.10
CC(CC1CCCC1)C(=O)NC1=CC=C(N2CC[NH+](CC(=O)[O-])CC2)C=C1	REAL300004436433	1	58	0.0	-35.76	423.11	9.94	-25.82
CCC(CC1CCCC1)C(=O)NC1=CC=C(N2CC[NH+](CC(=O)[O-])CC2)C=C1	REAL300004436434	1	61	0.0	-36.07	439.58	10.38	-25.69
CC1=NN(C)C=C1CCC(=O)NC1=CC=C(N2CC[NH+](CC(=O)[O-])CC2)C=C1	REAL300004436435	1	55	0.0	-43.24	426.08	8.09	-35.15
O=C([O-])C[NH+]1CCN(C2=CC=C(NC(=O)C3(C4=CC=CC(F)=C4)CC3)C=C2)CC1	REAL300004436436	1	53	0.0	-38.19	417.19	10.21	-27.98
CC1=CC=CC=C1C(C)CC(=O)NC1=CC=C(N2CC[NH+](CC(=O)[O-])CC2)C=C1	REAL300004436437	1	58	0.0	-36.40	434.04	10.73	-25.67
O=C([O-])C[NH+]1CCN(C2=CC=C(NC(=O)CCC3CCOCC3)C=C2)CC1	REAL300004436438	1	56	0.0	-38.43	415.31	7.54	-30.89
COC1=C(C(=O)NC2=CC=C(N3CC[NH+](CC(=O)[O-])CC3)C=C2)SC(C)=C1	REAL300004436439	1	50	0.0	-43.60	399.42	8.30	-35.30
CC(C)C1=NOC(C(=O)NC2=CC=C(N3CC[NH+](CC(=O)[O-])CC3)C=C2)=C1	REAL300004436440	1	51	0.0	-37.78	398.54	7.58	-30.20
CCN1C=C(C(=O)NC2=CC=C(N3CC[NH+](CC(=O)[O-])CC3)C=C2)C=N1	REAL300004436441	1	49	0.0	-41.53	383.95	6.91	-34.62
CC(C)CCCCCC(=O)NC1=CC=C(N2CC[NH+](CC(=O)[O-])CC2)C=C1	REAL300004436442	1	60	0.0	-36.51	447.04	10.37	-26.14
CCCCCC(C)CC(=O)NC1=CC=C(N2CC[NH+](CC(=O)[O-])CC2)C=C1	REAL300004436443	1	60	0.0	-35.92	442.93	10.31	-25.61
CC1=NC=C(Cl)C(C(=O)NC2=CC=C(N3CC[NH+](CC(=O)[O-])CC3)C=C2)=N1	REAL300004436444	1	47	0.0	-38.42	384.19	6.84	-31.58
CC1=CC(C)=C(C(=O)NC2=CC=C(N3CC[NH+](CC(=O)[O-])CC3)C=C2)O1	REAL300004436445	1	49	0.0	-39.13	381.41	7.79	-31.34
CCCCC(CC)CC(=O)NC1=CC=C(N2CC[NH+](CC(=O)[O-])CC2)C=C1	REAL300004436446	1	60	0.0	-35.85	435.77	10.07	-25.78
CN1C(=O)NC=C(C(=O)NC2=CC=C(N3CC[NH+](CC(=O)[O-])CC3)C=C2)C1=O	REAL300004436447	1	49	0.0	-41.79	384.28	4.98	-36.81
CSC=CC(=O)NC1=CC=C(N2CC[NH+](CC(=O)[O-])CC2)C=C1	REAL300004436448	1	44	0.0	-38.78	357.60	6.91	-31.87
CCC1(C(=O)NC2=CC=C(N3CC[NH+](CC(=O)[O-])CC3)C=C2)CCC1	REAL300004436449	1	52	0.0	-39.03	385.83	8.25	-30.78
CC(CC(=O)NC1=CC=C(N2CC[NH+](CC(=O)[O-])CC2)C=C1)C1=CC=CC(F)=C1	REAL300004436450	1	55	0.0	-38.40	422.97	10.28	-28.12
CCC1=NC(C)=NC=C1C(=O)NC1=CC=C(N2CC[NH+](CC(=O)[O-])CC2)C=C1	REAL300004436451	1	53	0.0	-39.62	404.51	7.62	-32.00
CC(C)S(=O)(=O)CC(=O)NC1=CC=C(N2CC[NH+](CC(=O)[O-])CC2)C=C1	REAL300004436452	1	51	0.0	-51.07	402.20	4.47	-46.60
CC(CC(=O)NC1=CC=C(N2CC[NH+](CC(=O)[O-])CC2)C=C1)C1CC1	REAL300004436453	1	52	0.0	-35.72	389.86	8.79	-26.93
CSCC(C)C(=O)NC1=CC=C(N2CC[NH+](CC(=O)[O-])CC2)C=C1	REAL300004436454	1	49	0.0	-35.85	384.38	7.78	-28.07
CC1CCCCC1OCC(=O)NC1=CC=C(N2CC[NH+](CC(=O)[O-])CC2)C=C1	REAL300004436455	1	59	0.0	-38.99	436.20	9.63	-29.36
CC1=NC=C(C=CC(=O)NC2=CC=C(N3CC[NH+](CC(=O)[O-])CC3)C=C2)S1	REAL300004436456	1	49	0.0	-38.26	399.15	7.47	-30.79
CC1=CC=CC(C2(C(=O)NC3=CC=C(N4CC[NH+](CC(=O)[O-])CC4)C=C3)CC2)=C1	REAL300004436457	1	56	0.0	-39.31	432.17	10.83	-28.48
CCOC(CC)C(=O)NC1=CC=C(N2CC[NH+](CC(=O)[O-])CC2)C=C1	REAL300004436458	1	52	0.0	-39.11	392.39	7.60	-31.51
O=C([O-])C[NH+]1CCN(C2=CC=C(NC(=O)CC(C3CC3)C3CC3)C=C2)CC1	REAL300004436459	1	56	0.0	-35.14	420.42	10.25	-24.89
CC1=C2OC(C(=O)NC3=CC=C(N4CC[NH+](CC(=O)[O-])CC4)C=C3)=CC2=CC=C1	REAL300004436460	1	52	0.0	-39.52	410.02	9.35	-30.17
O=C([O-])C[NH+]1CCN(C2=CC=C(NC(=O)C3=CC=CC=C3[N+](=O)[O-])C=C2)CC1	REAL300004436461	1	48	0.0	-50.15	383.05	9.49	-40.66
CC1=CC(C(=O)NC2=CC=C(N3CC[NH+](CC(=O)[O-])CC3)C=C2)=C(C)N1C(C)C	REAL300004436462	1	59	0.0	-40.29	434.50	10.00	-30.29
O=C([O-])C[NH+]1CCN(C2=CC=C(NC(=O)CCC3=CC=CO3)C=C2)CC1	REAL300004436463	1	49	0.0	-37.84	384.14	7.88	-29.96
COC1=CC=CC(C(=O)NC2=CC=C(N3CC[NH+](CC(=O)[O-])CC3)C=C2)=C1	REAL300004436464	1	50	0.0	-43.58	386.86	7.57	-36.01
O=C([O-])C[NH+]1CCN(C2=CC=C(NC(=O)C3=CC=C4OCOC4=C3)C=C2)CC1	REAL300004436465	1	49	0.0	-43.95	383.40	6.95	-37.00
O=C([O-])C[NH+]1CCN(C2=CC=C(NC(=O)C3CCC3)C=C2)CC1	REAL300004436466	1	46	0.0	-37.35	348.71	7.26	-30.09
O=C([O-])C[NH+]1CCN(C2=CC=C(NC(=O)CC3CCCC3)C=C2)CC1	REAL300004436467	1	52	0.0	-36.68	384.91	8.59	-28.09
CC1=CC=C(C)C(C(=O)NC2=CC=C(N3CC[NH+](CC(=O)[O-])CC3)C=C2)=C1	REAL300004436468	1	52	0.0	-39.33	394.90	9.62	-29.71
CC1=CC(C)=CC(C(=O)NC2=CC=C(N3CC[NH+](CC(=O)[O-])CC3)C=C2)=C1	REAL300004436469	1	52	0.0	-40.65	400.19	9.60	-31.05
O=C([O-])C[NH+]1CCN(C2=CC=C(NC(=O)CC3=CC=C(Cl)C=C3)C=C2)CC1	REAL300004436470	1	49	0.0	-38.65	398.73	9.48	-29.17
O=C([O-])C[NH+]1CCN(C2=CC=C(NC(=O)CCC3CCCC3)C=C2)CC1	REAL300004436471	1	55	0.0	-36.48	407.68	9.36	-27.12
O=C([O-])C[NH+]1CCN(C2=CC=C(NC(=O)CC3=CC=C(F)C=C3)C=C2)CC1	REAL300004436472	1	49	0.0	-39.44	388.41	9.03	-30.41
CC1=CC(C(=O)NC2=CC=C(N3CC[NH+](CC(=O)[O-])CC3)C=C2)=CC=C1[N+](=O)[O-]	REAL300004436473	1	51	0.0	-40.30	401.60	9.45	-30.85
O=C([O-])C[NH+]1CCN(C2=CC=C(NC(=O)C3=CC=CS3)C=C2)CC1	REAL300004436474	1	43	0.0	-39.74	349.52	7.29	-32.45
CC(C)(C)CC(=O)NC1=CC=C(N2CC[NH+](CC(=O)[O-])CC2)C=C1	REAL300004436475	1	51	0.0	-35.24	375.17	7.86	-27.38
CC1=CC=CC(C(=O)NC2=CC=C(N3CC[NH+](CC(=O)[O-])CC3)C=C2)=C1C	REAL300004436476	1	52	0.0	-37.47	389.83	9.51	-27.96
CCC1=CC=C(C(=O)NC2=CC=C(N3CC[NH+](CC(=O)[O-])CC3)C=C2)C=C1	REAL300004436477	1	52	0.0	-40.42	400.26	9.71	-30.71
COCC(=O)NC1=CC=C(N2CC[NH+](CC(=O)[O-])CC2)C=C1	REAL300004436478	1	43	0.0	-39.88	334.70	5.26	-34.62
CCCCC(CC)C(=O)NC1=CC=C(N2CC[NH+](CC(=O)[O-])CC2)C=C1	REAL300004436479	1	57	0.0	-36.09	418.90	9.33	-26.76
COCCOCC(=O)NC1=CC=C(N2CC[NH+](CC(=O)[O-])CC2)C=C1	REAL300004436480	1	50	0.0	-42.07	390.18	5.47	-36.60
O=C([O-])C[NH+]1CCN(C2=CC=C(NC(=O)C=CC3=CC=CC(Cl)=C3)C=C2)CC1	REAL300004436481	1	50	0.0	-41.38	408.62	9.99	-31.39
COC1=CC=CC(C=CC(=O)NC2=CC=C(N3CC[NH+](CC(=O)[O-])CC3)C=C2)=C1	REAL300004436482	1	54	0.0	-42.59	421.37	8.77	-33.82
CCC(CC)C(=O)NC1=CC=C(N2CC[NH+](CC(=O)[O-])CC2)C=C1	REAL300004436483	1	51	0.0	-36.82	375.74	7.83	-28.99
CC1=CC=C(C(=O)NC2=CC=C(N3CC[NH+](CC(=O)[O-])CC3)C=C2)C(C)=C1	REAL300004436484	1	52	0.0	-39.48	394.87	9.63	-29.85
O=C([O-])C[NH+]1CCN(C2=CC=C(NC(=O)CC3=CC=CC=C3F)C=C2)CC1	REAL300004436485	1	49	0.0	-39.54	387.42	9.00	-30.54
O=C([O-])C[NH+]1CCN(C2=CC=C(NC(=O)CCSC3=CC=CC=C3)C=C2)CC1	REAL300004436486	1	53	0.0	-37.65	422.19	10.22	-27.43
CCC1=CC=CC=C1OCC(=O)NC1=CC=C(N2CC[NH+](CC(=O)[O-])CC2)C=C1	REAL300004436487	1	56	0.0	-40.34	432.61	10.23	-30.11
O=C([O-])C[NH+]1CCN(C2=CC=C(NC(=O)C3=CC=C([N+](=O)[O-])S3)C=C2)CC1	REAL300004436488	1	45	0.0	-40.41	379.37	8.12	-32.29
O=C([O-])C[NH+]1CCN(C2=CC=C(NC(=O)C3COC4=CC=CC=C4O3)C=C2)CC1	REAL300004436489	1	52	0.0	-41.32	404.73	8.30	-33.02
COC1=CC(C(=O)NC2=CC=C(N3CC[NH+](CC(=O)[O-])CC3)C=C2)=CC=C1C	REAL300004436490	1	53	0.0	-41.88	406.90	8.30	-33.58
O=C([O-])C[NH+]1CCN(C2=CC=C(NC(=O)C3=CC(Cl)=CC=C3F)C=C2)CC1	REAL300004436491	1	46	0.0	-41.73	378.37	8.89	-32.84
O=C([O-])C[NH+]1CCN(C2=CC=C(NC(=O)C3(C4=CC=CC=C4)CCC3)C=C2)CC1	REAL300004436492	1	56	0.0	-37.52	422.94	10.62	-26.90
CC(C)(C)SCC(=O)NC1=CC=C(N2CC[NH+](CC(=O)[O-])CC2)C=C1	REAL300004436493	1	52	0.0	-38.26	401.37	8.41	-29.85
O=C([O-])C[NH+]1CCN(C2=CC=C(NC(=O)CC3CCOC3)C=C2)CC1	REAL300004436494	1	50	0.0	-38.04	376.20	6.03	-32.01
O=C([O-])C[NH+]1CCN(C2=CC=C(NC(=O)CC3=CCCCC3)C=C2)CC1	REAL300004436495	1	53	0.0	-37.18	397.61	9.19	-27.99
O=C([O-])C[NH+]1CCN(C2=CC=C(NC(=O)CNC(=O)C3CC3)C=C2)CC1	REAL300004436496	1	50	0.0	-38.88	391.47	5.25	-33.63
CCC(=O)NCC(=O)NC1=CC=C(N2CC[NH+](CC(=O)[O-])CC2)C=C1	REAL300004436497	1	49	0.0	-38.90	380.94	4.48	-34.42
O=C([O-])C[NH+]1CCN(C2=CC=C(NC(=O)CCC3=CC=CS3)C=C2)CC1	REAL300004436498	1	49	0.0	-36.66	393.62	8.86	-27.80
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CC(=O)C1=CC=C(C(=O)NC2=CC=C(N3CC[NH+](CC(=O)[O-])CC3)C=C2)C=C1	REAL300004436601	1	51	0.0	-46.34	397.84	8.67	-37.67
CCOC1=CC=CC(C(=O)NC2=CC=C(N3CC[NH+](CC(=O)[O-])CC3)C=C2)=C1	REAL300004436602	1	53	0.0	-43.44	408.71	8.49	-34.95
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COC1=CC=C(CCC(=O)NC2=CC=C(N3CC[NH+](CC(=O)[O-])CC3)C=C2)C=C1	REAL300004436606	1	56	0.0	-38.40	432.89	9.07	-29.33
CC1=CC=CC(OC(C)C(=O)NC2=CC=C(N3CC[NH+](CC(=O)[O-])CC3)C=C2)=C1	REAL300004436607	1	56	0.0	-40.67	428.74	10.05	-30.62
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CCOCCC(=O)NC1=CC=C(N2CC[NH+](CC(=O)[O-])CC2)C=C1	REAL300004436609	1	49	0.0	-36.57	377.50	6.01	-30.56
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CCCSCC(=O)NC1=CC=C(N2CC[NH+](CC(=O)[O-])CC2)C=C1	REAL300004436617	1	49	0.0	-38.40	388.00	8.10	-30.30
CCCS(=O)(=O)CC(=O)NC1=CC=C(N2CC[NH+](CC(=O)[O-])CC2)C=C1	REAL300004436618	1	51	0.0	-51.65	406.47	4.66	-46.99
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CC(C)(C)C(=O)NC1=CC=C(N2CC[NH+](CC(=O)[O-])CC2)C=C1	REAL300004436621	1	48	0.0	-36.41	360.45	7.19	-29.22
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CCC(C)(C)C(=O)NC1=CC=C(N2CC[NH+](CC(=O)[O-])CC2)C=C1	REAL300004436653	1	51	0.0	-36.47	374.68	7.69	-28.78
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COC1=CC=C(C(=O)NC2=CC=C(N3CC[NH+](CC(=O)[O-])CC3)C=C2)C(C)=C1	REAL300004436655	1	53	0.0	-40.66	402.85	8.26	-32.40
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CC(C)(C(=O)NC1=CC=C(N2CC[NH+](CC(=O)[O-])CC2)C=C1)C1=CC=CC=C1	REAL300004436657	1	55	0.0	-37.76	413.15	9.86	-27.90
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CC(C)CC(=O)NC1=CC=C(N2CC[NH+](CC(=O)[O-])CC2)C=C1	REAL300004436662	1	48	0.0	-36.14	360.20	7.33	-28.81
CC(=O)NC1=CC=C(C(=O)NC2=CC=C(N3CC[NH+](CC(=O)[O-])CC3)C=C2)C=C1	REAL300004436663	1	53	0.0	-48.72	413.44	7.18	-41.54
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O=C([O-])C[NH+]1CCN(C2=CC=C(NC(=O)CCC3CCCO3)C=C2)CC1	REAL300004436666	1	53	0.0	-36.91	399.90	7.07	-29.84
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CC1=NOC(CCCC(=O)NC2=CC=C(N3CC[NH+](CC(=O)[O-])CC3)C=C2)=N1	REAL300004436668	1	53	0.0	-46.92	416.47	6.14	-40.78
O=C([O-])C[NH+]1CCN(C2=CC=C(NC(=O)CSC(F)(F)F)C=C2)CC1	REAL300004436670	1	43	0.0	-37.83	364.78	7.02	-30.81
CC1=CNC=C1C(=O)NC1=CC=C(N2CC[NH+](CC(=O)[O-])CC2)C=C1	REAL300004436671	1	47	0.0	-44.54	363.36	6.83	-37.71
CC1=CC=CC(C=CC(=O)NC2=CC=C(N3CC[NH+](CC(=O)[O-])CC3)C=C2)=C1	REAL300004436672	1	53	0.0	-40.47	413.29	10.14	-30.33
CC(C)CCSCC(=O)NC1=CC=C(N2CC[NH+](CC(=O)[O-])CC2)C=C1	REAL300004436673	1	55	0.0	-38.31	427.07	9.40	-28.91
CCCCOC(C)C(=O)NC1=CC=C(N2CC[NH+](CC(=O)[O-])CC2)C=C1	REAL300004436674	1	55	0.0	-39.22	418.33	8.52	-30.70
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CC(C)CCOC(C)C(=O)NC1=CC=C(N2CC[NH+](CC(=O)[O-])CC2)C=C1	REAL300004436676	1	58	0.0	-39.10	435.90	9.04	-30.06
CC(OCC1CCCO1)C(=O)NC1=CC=C(N2CC[NH+](CC(=O)[O-])CC2)C=C1	REAL300004436677	1	57	0.0	-42.82	433.80	7.39	-35.43
CC(OCC1CC1)C(=O)NC1=CC=C(N2CC[NH+](CC(=O)[O-])CC2)C=C1	REAL300004436678	1	53	0.0	-39.53	407.00	8.52	-31.01
CN1C=C(C2CC2C(=O)NC2=CC=C(N3CC[NH+](CC(=O)[O-])CC3)C=C2)C=N1	REAL300004436679	1	53	0.0	-40.63	406.75	7.94	-32.69
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CC(CC1=CC=CC(F)=C1)C(=O)NC1=CC=C(N2CC[NH+](CC(=O)[O-])CC2)C=C1	REAL300004436681	1	55	0.0	-37.17	425.43	10.30	-26.87
CC(CC1=CC=C(F)C=C1)C(=O)NC1=CC=C(N2CC[NH+](CC(=O)[O-])CC2)C=C1	REAL300004436682	1	55	0.0	-37.21	425.43	10.30	-26.91
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CC1=CC=CC=C1C(C)(C)C(=O)NC1=CC=C(N2CC[NH+](CC(=O)[O-])CC2)C=C1	REAL300004436684	1	58	0.0	-37.28	423.14	10.16	-27.12
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CC1CCCC(CC(=O)NC2=CC=C(N3CC[NH+](CC(=O)[O-])CC3)C=C2)C1	REAL300004436687	1	58	0.0	-35.84	422.67	9.84	-26.00
CC(CC(=O)NC1=CC=C(N2CC[NH+](CC(=O)[O-])CC2)C=C1)C1CCCCC1	REAL300004436688	1	61	0.0	-36.26	436.41	10.35	-25.91
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CC(C)(NS(C)(=O)=O)C(=O)NC1=CC=C(N2CC[NH+](CC(=O)[O-])CC2)C=C1	REAL300004436691	1	53	0.0	-42.37	401.85	2.72	-39.65
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CCCC(C)CC(=O)NC1=CC=C(N2CC[NH+](CC(=O)[O-])CC2)C=C1	REAL300004436701	1	54	0.0	-35.90	399.93	8.75	-27.15
CNC(=O)C1(C(=O)NC2=CC=C(N3CC[NH+](CC(=O)[O-])CC3)C=C2)CC1	REAL300004436702	1	50	0.0	-37.65	391.28	4.81	-32.84
O=C([O-])C[NH+]1CCN(C2=CC=C(NC(=O)C3=CC=CC4=CC=CC=C43)C=C2)CC1	REAL300004436703	1	52	0.0	-42.57	398.92	10.54	-32.03
CC1=CC=C(C(=O)NC2=CC=C(N3CC[NH+](CC(=O)[O-])CC3)C=C2)C=C1C	REAL300004436704	1	52	0.0	-40.88	395.46	9.49	-31.39
CC1=C(C(=O)NC2=CC=C(N3CC[NH+](CC(=O)[O-])CC3)C=C2)C=CC=C1[N+](=O)[O-]	REAL300004436705	1	51	0.0	-46.15	396.06	9.45	-36.70
O=C([O-])C[NH+]1CCN(C2=CC=C(NC(=O)CC3CC4CCC3C4)C=C2)CC1	REAL300004436706	1	56	0.0	-36.47	406.69	9.53	-26.94
CCC(C(=O)NC1=CC=C(N2CC[NH+](CC(=O)[O-])CC2)C=C1)C1=CC=CC=C1	REAL300004436707	1	55	0.0	-37.95	417.43	10.17	-27.78
CC(C)=CC(=O)NC1=CC=C(N2CC[NH+](CC(=O)[O-])CC2)C=C1	REAL300004436708	1	46	0.0	-38.43	351.53	7.27	-31.16
O=C([O-])C[NH+]1CCN(C2=CC=C(NC(=O)CCC3CCCCC3)C=C2)CC1	REAL300004436709	1	58	0.0	-36.42	424.17	9.93	-26.49
O=C([O-])C[NH+]1CCN(C2=CC=C(NC(=O)C3=CC=CN3)C=C2)CC1	REAL300004436710	1	44	0.0	-42.69	344.50	6.07	-36.62
O=C([O-])C[NH+]1CCN(C2=CC=C(NC(=O)CC3CCS(=O)(=O)C3)C=C2)CC1	REAL300004436711	1	52	0.0	-48.97	404.21	4.63	-44.34
O=C([O-])C[NH+]1CCN(C2=CC=C(NC(=O)C3=CC4=CC=CC=C4OC3)C=C2)CC1	REAL300004436712	1	52	0.0	-41.32	403.32	8.79	-32.53
CN1C=C(C(=O)NC2=CC=C(N3CC[NH+](CC(=O)[O-])CC3)C=C2)C=N1	REAL300004436713	1	46	0.0	-41.95	362.43	6.03	-35.92
O=C([O-])C[NH+]1CCN(C2=CC=C(NC(=O)C3=CC=C4OCCOC4=C3)C=C2)CC1	REAL300004436714	1	52	0.0	-41.08	401.83	7.44	-33.64
O=C([O-])C[NH+]1CCN(C2=CC=C(NC(=O)C3=CSC=C3)C=C2)CC1	REAL300004436715	1	43	0.0	-38.14	348.72	7.20	-30.94
CC1=NOC(C(C)C)=C1C(=O)NC1=CC=C(N2CC[NH+](CC(=O)[O-])CC2)C=C1	REAL300004436716	1	54	0.0	-40.24	422.42	8.48	-31.76
COC1=CC=C(C(=O)NC2=CC=C(N3CC[NH+](CC(=O)[O-])CC3)C=C2)C(F)=C1	REAL300004436717	1	50	0.0	-45.60	391.32	7.66	-37.94
O=C([O-])C[NH+]1CCN(C2=CC=C(NC(=O)C3CCS(=O)(=O)C3)C=C2)CC1	REAL300004436718	1	49	0.0	-47.34	385.53	3.87	-43.47
O=C([O-])C[NH+]1CCN(C2=CC=C(NC(=O)CC3CCCO3)C=C2)CC1	REAL300004436719	1	50	0.0	-39.45	378.08	6.94	-32.51
COCCSCC(=O)NC1=CC=C(N2CC[NH+](CC(=O)[O-])CC2)C=C1	REAL300004436720	1	50	0.0	-38.80	400.18	6.38	-32.42
O=C([O-])C[NH+]1CCN(C2=CC=C(NC(=O)CC3CCOCC3)C=C2)CC1	REAL300004436721	1	53	0.0	-37.58	392.62	6.84	-30.74
CC(=CC(=O)NC1=CC=C(N2CC[NH+](CC(=O)[O-])CC2)C=C1)C1=CC=CC=C1	REAL300004436722	1	53	0.0	-38.12	412.02	10.27	-27.85
O=C([O-])C[NH+]1CCN(C2=CC=C(NC(=O)C3CCCC4=CC=CC=C43)C=C2)CC1	REAL300004436723	1	56	0.0	-37.23	419.14	10.66	-26.57
CC(C(=O)NC1=CC=C(N2CC[NH+](CC(=O)[O-])CC2)C=C1)S(C)(=O)=O	REAL300004436724	1	48	0.0	-51.51	379.83	3.97	-47.54
CSC(C)C(=O)NC1=CC=C(N2CC[NH+](CC(=O)[O-])CC2)C=C1	REAL300004436725	1	46	0.0	-39.10	363.33	6.99	-32.11
CCSCCC(=O)NC1=CC=C(N2CC[NH+](CC(=O)[O-])CC2)C=C1	REAL300004436726	1	49	0.0	-36.24	388.18	8.10	-28.14
CCC1=CC=C(C(=O)NC2=CC=C(N3CC[NH+](CC(=O)[O-])CC3)C=C2)O1	REAL300004436727	1	49	0.0	-39.02	385.00	7.90	-31.12
NC(=O)C1=CC=CC(C(=O)NC2=CC=C(N3CC[NH+](CC(=O)[O-])CC3)C=C2)=C1	REAL300004436728	1	50	0.0	-51.89	391.88	5.06	-46.83
C=CCOC1=CC=C(C(=O)NC2=CC=C(N3CC[NH+](CC(=O)[O-])CC3)C=C2)C=C1	REAL300004436729	1	54	0.0	-41.60	421.54	9.10	-32.50
CC(C)CCC(=O)NCC(=O)NC1=CC=C(N2CC[NH+](CC(=O)[O-])CC2)C=C1	REAL300004436730	1	58	0.0	-38.66	441.51	6.53	-32.13
CCSC(C(=O)NC1=CC=C(N2CC[NH+](CC(=O)[O-])CC2)C=C1)C(C)C	REAL300004436731	1	55	0.0	-38.19	417.47	9.39	-28.80
CCN1N=C(C)C(C(=O)NC2=CC=C(N3CC[NH+](CC(=O)[O-])CC3)C=C2)=C1C	REAL300004436732	1	55	0.0	-42.08	427.49	7.90	-34.18
CC(C)CC(C)CC(=O)NC1=CC=C(N2CC[NH+](CC(=O)[O-])CC2)C=C1	REAL300004436733	1	57	0.0	-35.82	417.08	9.26	-26.56
O=C([O-])C[NH+]1CCN(C2=CC=C(NC(=O)C3CCC4=CC=CC=C43)C=C2)CC1	REAL300004436734	1	53	0.0	-36.87	403.47	10.04	-26.83
CN1N=CC(C(=O)NC2=CC=C(N3CC[NH+](CC(=O)[O-])CC3)C=C2)=C1C(F)F	REAL300004436735	1	49	0.0	-41.64	384.58	6.72	-34.92
NC1=C(C(=O)NC2=CC=C(N3CC[NH+](CC(=O)[O-])CC3)C=C2)C=CC=C1[N+](=O)[O-]	REAL300004436736	1	50	0.0	-45.00	391.71	7.34	-37.66
CCC(CC(=O)NC1=CC=C(N2CC[NH+](CC(=O)[O-])CC2)C=C1)C1=CC=CC=C1	REAL300004436737	1	58	0.0	-37.27	435.61	10.75	-26.52
CC1=CC=C(OCC(=O)NC2=CC=C(N3CC[NH+](CC(=O)[O-])CC3)C=C2)C(C)=C1	REAL300004436738	1	56	0.0	-40.65	432.39	10.15	-30.50
O=C([O-])C[NH+]1CCN(C2=CC=C(NC(=O)C3=CC4=CC=CC=C4N3)C=C2)CC1	REAL300004436739	1	50	0.0	-41.19	391.13	8.22	-32.97
CC1=C(C)SC(C(=O)NC2=CC=C(N3CC[NH+](CC(=O)[O-])CC3)C=C2)=C1	REAL300004436740	1	49	0.0	-39.71	389.61	8.63	-31.08
CCC1=C(C)SC(C(=O)NC2=CC=C(N3CC[NH+](CC(=O)[O-])CC3)C=C2)=C1	REAL300004436741	1	52	0.0	-39.59	411.19	9.38	-30.21
CC(C)CCC(=O)NC1=CC=C(N2CC[NH+](CC(=O)[O-])CC2)C=C1	REAL300004436742	1	51	0.0	-36.55	382.54	8.03	-28.52
CCCOC1=CC=CC(C(=O)NC2=CC=C(N3CC[NH+](CC(=O)[O-])CC3)C=C2)=C1	REAL300004436743	1	56	0.0	-43.23	430.21	9.29	-33.94
O=C([O-])C[NH+]1CCN(C2=CC=C(NC(=O)CCN3C=CC=CC3=O)C=C2)CC1	REAL300004436744	1	52	0.0	-45.79	407.19	8.03	-37.76
CC(C)CC1=CC(C(=O)NC2=CC=C(N3CC[NH+](CC(=O)[O-])CC3)C=C2)=NN1	REAL300004436745	1	55	0.0	-40.15	421.91	7.28	-32.87
O=C([O-])C[NH+]1CCN(C2=CC=C(NC(=O)C=C3CCCCC3)C=C2)CC1	REAL300004436746	1	53	0.0	-38.12	392.92	9.10	-29.02
CC1=CC=C2OC(C(=O)NC3=CC=C(N4CC[NH+](CC(=O)[O-])CC4)C=C3)=CC2=C1	REAL300004436747	1	52	0.0	-39.27	409.97	9.36	-29.91
CC(C)(CC(=O)NC1=CC=C(N2CC[NH+](CC(=O)[O-])CC2)C=C1)C1=CC=CC=C1	REAL300004436748	1	58	0.0	-36.07	427.39	10.52	-25.55
CC1=CC=CC(C(=O)NC2=CC=C(N3CC[NH+](CC(=O)[O-])CC3)C=C2)=N1	REAL300004436749	1	48	0.0	-39.71	376.19	7.17	-32.54
CC1=CC=C(C(=O)NC2=CC=C(N3CC[NH+](CC(=O)[O-])CC3)C=C2)C=C1	REAL300004436750	1	49	0.0	-40.68	378.78	8.95	-31.73
CC(C)C1=CC=C(C(=O)NC2=CC=C(N3CC[NH+](CC(=O)[O-])CC3)C=C2)C=C1	REAL300004436752	1	55	0.0	-40.21	417.54	10.19	-30.02
O=C([O-])C[NH+]1CCN(C2=CC=C(NC(=O)C3CCCCO3)C=C2)CC1	REAL300004436753	1	50	0.0	-42.90	375.97	7.26	-35.64
CC1=CC(C)=C(C(=O)NC2=CC=C(N3CC[NH+](CC(=O)[O-])CC3)C=C2)C(C)=C1	REAL300004436754	1	55	0.0	-39.64	421.49	9.87	-29.77
O=C([O-])C[NH+]1CCN(C2=CC=C(NC(=O)C3OCCC4=CC=CC=C43)C=C2)CC1	REAL300004436755	1	54	0.0	-39.91	408.55	9.68	-30.23
O=C([O-])C[NH+]1CCN(C2=CC=C(NC(=O)C3=CC=C(Cl)O3)C=C2)CC1	REAL300004436756	1	43	0.0	-37.22	358.65	6.89	-30.33
O=C([O-])C[NH+]1CCN(C2=CC=C(NC(=O)CN3C=CC([N+](=O)[O-])=N3)C=C2)CC1	REAL300004436757	1	48	0.0	-52.15	392.66	8.07	-44.08
O=C([O-])C[NH+]1CCN(C2=CC=C(NC(=O)CC3CCCCCC3)C=C2)CC1	REAL300004436758	1	58	0.0	-36.31	413.27	9.63	-26.68
NC1=CC=C(C(=O)NC2=CC=C(N3CC[NH+](CC(=O)[O-])CC3)C=C2)C=C1[N+](=O)[O-]	REAL300004436759	1	50	0.0	-45.15	395.60	7.03	-38.12
O=C([O-])C[NH+]1CCN(C2=CC=C(NC(=O)CC3=CSC=C3)C=C2)CC1	REAL300004436760	1	46	0.0	-38.06	371.98	7.89	-30.17
CCCOC1=CC=C(C(=O)NC2=CC=C(N3CC[NH+](CC(=O)[O-])CC3)C=C2)C=C1	REAL300004436761	1	56	0.0	-41.22	430.14	9.32	-31.90
CCC(OC1=CC=CC=C1)C(=O)NC1=CC=C(N2CC[NH+](CC(=O)[O-])CC2)C=C1	REAL300004436762	1	56	0.0	-40.39	423.10	9.92	-30.47
CCC1=CC=CC(OCC(=O)NC2=CC=C(N3CC[NH+](CC(=O)[O-])CC3)C=C2)=C1	REAL300004436763	1	56	0.0	-40.89	433.80	10.21	-30.68
CSC1=CC=CC=C1C(=O)NC1=CC=C(N2CC[NH+](CC(=O)[O-])CC2)C=C1	REAL300004436764	1	50	0.0	-42.02	393.10	9.28	-32.74
CC1=CC=C(CC(=O)NC2=CC=C(N3CC[NH+](CC(=O)[O-])CC3)C=C2)C=C1C	REAL300004436765	1	55	0.0	-41.60	420.13	10.17	-31.43
CC(C)(C)OC(=O)NCC(=O)NC1=CC=C(N2CC[NH+](CC(=O)[O-])CC2)C=C1	REAL300004436766	1	56	0.0	-38.14	426.36	5.10	-33.04
CCCC(CCC)C(=O)NC1=CC=C(N2CC[NH+](CC(=O)[O-])CC2)C=C1	REAL300004436767	1	57	0.0	-36.07	418.92	9.34	-26.73
CC1(C)C(C(=O)NC2=CC=C(N3CC[NH+](CC(=O)[O-])CC3)C=C2)C1(C)C	REAL300004436768	1	55	0.0	-35.06	402.33	8.93	-26.13
O=C([O-])C[NH+]1CCN(C2=CC=C(NC(=O)C3CC4=CC=CC=C43)C=C2)CC1	REAL300004436769	1	50	0.0	-40.63	386.98	9.51	-31.12
O=C([O-])C[NH+]1CCN(C2=CC=C(NC(=O)C3CCCCCC3)C=C2)CC1	REAL300004436770	1	55	0.0	-36.38	393.90	8.99	-27.39
O=C([O-])C[NH+]1CCN(C2=CC=C(NC(=O)CCC(F)(F)F)C=C2)CC1	REAL300004436771	1	45	0.0	-36.79	361.61	7.13	-29.66
O=C([O-])C[NH+]1CCN(C2=CC=C(NC(=O)C3=C4NC=CC4=CC=C3)C=C2)CC1	REAL300004436772	1	50	0.0	-41.63	386.50	8.47	-33.16
CC=C(C)C(=O)NC1=CC=C(N2CC[NH+](CC(=O)[O-])CC2)C=C1	REAL300004436773	1	46	0.0	-39.83	350.23	7.26	-32.57
O=C([O-])C[NH+]1CCN(C2=CC=C(NC(=O)CC3=CC=C4OCOC4=C3)C=C2)CC1	REAL300004436774	1	52	0.0	-42.31	408.06	7.62	-34.69
O=C([O-])C[NH+]1CCN(C2=CC=C(NC(=O)C3=CC=C4OCCC4=C3)C=C2)CC1	REAL300004436775	1	51	0.0	-41.65	393.27	8.13	-33.52
CC1=CC=CC(C)=C1C(=O)NC1=CC=C(N2CC[NH+](CC(=O)[O-])CC2)C=C1	REAL300004436776	1	52	0.0	-39.83	400.09	9.22	-30.61
CC(C)C(C(=O)NC1=CC=C(N2CC[NH+](CC(=O)[O-])CC2)C=C1)C1=CC=CC=C1	REAL300004436777	1	58	0.0	-37.35	431.36	11.14	-26.21
O=C([O-])C[NH+]1CCN(C2=CC=C(NC(=O)CC3CCC3)C=C2)CC1	REAL300004436778	1	49	0.0	-36.65	369.89	8.03	-28.62
COC1=CC=CC(F)=C1C(=O)NC1=CC=C(N2CC[NH+](CC(=O)[O-])CC2)C=C1	REAL300004436779	1	50	0.0	-44.37	396.58	7.53	-36.84
CC(C)SCC(=O)NC1=CC=C(N2CC[NH+](CC(=O)[O-])CC2)C=C1	REAL300004436780	1	49	0.0	-38.42	384.78	7.94	-30.48
CCCCSCC(=O)NC1=CC=C(N2CC[NH+](CC(=O)[O-])CC2)C=C1	REAL300004436781	1	52	0.0	-38.42	409.50	8.88	-29.54
CC1=C(C2CC2C(=O)NC2=CC=C(N3CC[NH+](CC(=O)[O-])CC3)C=C2)SC=C1	REAL300004436782	1	53	0.0	-36.59	420.75	10.04	-26.55
CCC(CC)N1N=CC=C1C(=O)NC1=CC=C(N2CC[NH+](CC(=O)[O-])CC2)C=C1	REAL300004436783	1	58	0.0	-39.92	438.53	9.09	-30.83
CSCCC(=O)NC1=CC=C(N2CC[NH+](CC(=O)[O-])CC2)C=C1	REAL300004436784	1	46	0.0	-36.30	366.71	7.22	-29.08
CSCC1=CC=C(C(=O)NC2=CC=C(N3CC[NH+](CC(=O)[O-])CC3)C=C2)C=C1	REAL300004436785	1	53	0.0	-41.36	423.50	10.16	-31.20
CC(=CC(=O)NC1=CC=C(N2CC[NH+](CC(=O)[O-])CC2)C=C1)C1CC1	REAL300004436786	1	50	0.0	-38.01	379.74	8.72	-29.29
O=C([O-])C[NH+]1CCN(C2=CC=C(NC(=O)C=C3CCCC3)C=C2)CC1	REAL300004436787	1	50	0.0	-38.88	377.39	8.58	-30.30
CCS(=O)(=O)CC(=O)NC1=CC=C(N2CC[NH+](CC(=O)[O-])CC2)C=C1	REAL300004436788	1	48	0.0	-51.89	384.97	3.86	-48.03
COC1=CC=CC(C(C)C(=O)NC2=CC=C(N3CC[NH+](CC(=O)[O-])CC3)C=C2)=C1	REAL300004436789	1	56	0.0	-39.13	427.38	8.79	-30.34
C=CCCOCC(=O)NC1=CC=C(N2CC[NH+](CC(=O)[O-])CC2)C=C1	REAL300004436790	1	50	0.0	-39.47	390.86	7.59	-31.88
CC(C)CCOCC(=O)NC1=CC=C(N2CC[NH+](CC(=O)[O-])CC2)C=C1	REAL300004436791	1	55	0.0	-39.37	417.12	8.32	-31.05
CC1CCCCC1CC(=O)NC1=CC=C(N2CC[NH+](CC(=O)[O-])CC2)C=C1	REAL300004436792	1	58	0.0	-36.33	411.96	9.50	-26.83
CCOC(C(=O)NC1=CC=C(N2CC[NH+](CC(=O)[O-])CC2)C=C1)C1=CC=CC=C1	REAL300004436793	1	56	0.0	-39.79	436.00	9.98	-29.81
CC(C)OCC(=O)NC1=CC=C(N2CC[NH+](CC(=O)[O-])CC2)C=C1	REAL300004436794	1	49	0.0	-39.58	376.82	6.95	-32.63
CCC(OC)C(=O)NC1=CC=C(N2CC[NH+](CC(=O)[O-])CC2)C=C1	REAL300004436795	1	49	0.0	-39.16	370.50	6.65	-32.51
CC1=CC=CC(F)=C1C(=O)NC1=CC=C(N2CC[NH+](CC(=O)[O-])CC2)C=C1	REAL300004436796	1	49	0.0	-41.91	386.60	8.74	-33.17
COC(C)CC(=O)NC1=CC=C(N2CC[NH+](CC(=O)[O-])CC2)C=C1	REAL300004436797	1	49	0.0	-37.84	374.79	6.50	-31.34
CS(=O)(=O)CCCC(=O)NC1=CC=C(N2CC[NH+](CC(=O)[O-])CC2)C=C1	REAL300004436798	1	51	0.0	-50.88	407.11	4.30	-46.58
O=C([O-])C[NH+]1CCN(C2=CC=C(NC(=O)C3=CC=C4COCC4=C3)C=C2)CC1	REAL300004436799	1	51	0.0	-42.22	393.36	7.58	-34.64
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CC(C)OC1=CN=CC(C(=O)NC2=CC=C(N3CC[NH+](CC(=O)[O-])CC3)C=C2)=C1	REAL300004436902	1	55	0.0	-40.03	421.88	7.34	-32.69
COC(C(=O)NC1=CC=C(N2CC[NH+](CC(=O)[O-])CC2)C=C1)C1=CC=CC=C1	REAL300004436903	1	53	0.0	-39.94	414.14	9.04	-30.90
CC1=C(C(=O)NC2=CC=C(N3CC[NH+](CC(=O)[O-])CC3)C=C2)OC(C2CC2)=N1	REAL300004436904	1	52	0.0	-39.44	407.81	5.94	-33.50
CC(C)(C(=O)NC1=CC=C(N2CC[NH+](CC(=O)[O-])CC2)C=C1)C1CCCC1	REAL300004436905	1	58	0.0	-36.65	413.95	9.44	-27.21
CC1(C(=O)NC2=CC=C(N3CC[NH+](CC(=O)[O-])CC3)C=C2)CCCCCC1	REAL300004436906	1	58	0.0	-36.03	399.92	9.67	-26.36
O=C([O-])C[NH+]1CCN(C2=CC=C(NC(=O)C3CCCCCCC3)C=C2)CC1	REAL300004436907	1	58	0.0	-36.48	404.83	9.41	-27.07
CNC(=O)C1=CC=CC(C(=O)NC2=CC=C(N3CC[NH+](CC(=O)[O-])CC3)C=C2)=C1	REAL300004436908	1	53	0.0	-52.23	413.81	6.56	-45.67
C=CC(CC(=O)NC1=CC=C(N2CC[NH+](CC(=O)[O-])CC2)C=C1)C1=CC=CC=C1	REAL300004436909	1	56	0.0	-36.47	431.29	10.78	-25.69
O=C([O-])C[NH+]1CCN(C2=CC=C(NC(=O)C3CCC4CCCCC4C3)C=C2)CC1	REAL300004436910	1	62	0.0	-35.87	445.22	10.85	-25.02
CCC(C(=O)NC1=CC=C(N2CC[NH+](CC(=O)[O-])CC2)C=C1)C1=CC=C(F)C=C1	REAL300004436911	1	55	0.0	-38.67	423.84	10.24	-28.43
O=C([O-])C[NH+]1CCN(C2=CC=C(NC(=O)CCC3=CN=CC(F)=C3)C=C2)CC1	REAL300004436912	1	51	0.0	-38.37	404.66	8.05	-30.32
CC1(C)CCC(CC(=O)NC2=CC=C(N3CC[NH+](CC(=O)[O-])CC3)C=C2)CC1	REAL300004436913	1	61	0.0	-36.80	435.82	10.11	-26.69
CC(C)C1=NC=C(C(=O)NC2=CC=C(N3CC[NH+](CC(=O)[O-])CC3)C=C2)S1	REAL300004436914	1	51	0.0	-40.35	407.99	7.52	-32.83
COC(C)CCC(=O)NC1=CC=C(N2CC[NH+](CC(=O)[O-])CC2)C=C1	REAL300004436915	1	52	0.0	-37.23	396.69	6.59	-30.64
CC(C)OC1=CC=CC(C(=O)NC2=CC=C(N3CC[NH+](CC(=O)[O-])CC3)C=C2)=N1	REAL300004436916	1	55	0.0	-38.95	428.77	6.98	-31.97
CCN1N=CC=C1C=CC(=O)NC1=CC=C(N2CC[NH+](CC(=O)[O-])CC2)C=C1	REAL300004436917	1	53	0.0	-42.55	415.84	7.99	-34.56
O=C([O-])C[NH+]1CCN(C2=CC=C(NC(=O)C3=CC=C4N=S=NC4=C3)C=C2)CC1	REAL300004436918	1	47	0.0	-43.85	381.47	6.61	-37.24
CCC(C)OCC(=O)NC1=CC=C(N2CC[NH+](CC(=O)[O-])CC2)C=C1	REAL300004436919	1	52	0.0	-39.33	397.59	7.76	-31.57
CC1=NC=NC=C1C(=O)NC1=CC=C(N2CC[NH+](CC(=O)[O-])CC2)C=C1	REAL300004436920	1	47	0.0	-40.02	363.81	6.96	-33.06
O=C([O-])C[NH+]1CCN(C2=CC=C(NC(=O)C3=CN=CC4=CC=CC=C43)C=C2)CC1	REAL300004436921	1	51	0.0	-42.14	394.09	8.79	-33.35
O=C([O-])C[NH+]1CCN(C2=CC=C(NC(=O)C3=CC=C(Cl)C=N3)C=C2)CC1	REAL300004436922	1	45	0.0	-37.52	371.33	7.07	-30.45
CC1=CC(F)=CC=C1C(=O)NC1=CC=C(N2CC[NH+](CC(=O)[O-])CC2)C=C1	REAL300004436923	1	49	0.0	-39.24	379.86	9.02	-30.22
CC1=NC=C(C(=O)NC2=CC=C(N3CC[NH+](CC(=O)[O-])CC3)C=C2)C(C)=N1	REAL300004436924	1	50	0.0	-40.15	385.65	6.92	-33.23
CC1=CC=CC(C(=O)NC2=CC=C(N3CC[NH+](CC(=O)[O-])CC3)C=C2)=C1Cl	REAL300004436925	1	49	0.0	-42.27	388.63	9.36	-32.91
O=C([O-])C[NH+]1CCN(C2=CC=C(NC(=O)C3=CC(=O)NC=C3)C=C2)CC1	REAL300004436926	1	46	0.0	-52.43	362.34	5.21	-47.22
CC(C)[C@H]1CC[C@H](C(=O)NC2=CC=C(N3CC[NH+](CC(=O)[O-])CC3)C=C2)CC1	REAL300004436927	1	61	0.0	-36.23	439.51	10.28	-25.95
COC1=CC=CC(C(=O)NC2=CC=C(N3CC[NH+](CC(=O)[O-])CC3)C=C2)=N1	REAL300004436928	1	49	0.0	-39.16	386.77	5.15	-34.01
CC1=CC(C)=CC(CCC(=O)NC2=CC=C(N3CC[NH+](CC(=O)[O-])CC3)C=C2)=C1	REAL300004436929	1	58	0.0	-36.98	446.21	11.09	-25.89
O=C([O-])C[NH+]1CCN(C2=CC=C(NC(=O)C3=C4CCCCN4N=C3)C=C2)CC1	REAL300004436930	1	53	0.0	-41.20	401.17	7.69	-33.51
O=C([O-])C[NH+]1CCN(C2=CC=C(NC(=O)C3CCSCC3)C=C2)CC1	REAL300004436931	1	50	0.0	-40.18	382.06	8.25	-31.93
CC1(C(=O)NC2=CC=C(N3CC[NH+](CC(=O)[O-])CC3)C=C2)CCC1	REAL300004436932	1	49	0.0	-39.38	365.94	7.81	-31.57
CC1=NSC=C1C(=O)NC1=CC=C(N2CC[NH+](CC(=O)[O-])CC2)C=C1	REAL300004436933	1	45	0.0	-40.84	359.70	6.53	-34.31
CCOC1=CC(C(=O)NC2=CC=C(N3CC[NH+](CC(=O)[O-])CC3)C=C2)=CC=N1	REAL300004436934	1	52	0.0	-40.59	406.61	5.93	-34.66
CN1C(=O)C=CC=C1C(=O)NC1=CC=C(N2CC[NH+](CC(=O)[O-])CC2)C=C1	REAL300004436935	1	49	0.0	-47.26	376.27	6.95	-40.31
CC(C(=O)NC1=CC=C(N2CC[NH+](CC(=O)[O-])CC2)C=C1)C1=CC=CC=C1	REAL300004436936	1	52	0.0	-37.73	397.69	9.49	-28.24
CC1=CC(C(=O)NC2=CC=C(N3CC[NH+](CC(=O)[O-])CC3)C=C2)=CC=C1Cl	REAL300004436937	1	49	0.0	-37.43	392.79	9.36	-28.07
CC1=CC(Cl)=CC=C1C(=O)NC1=CC=C(N2CC[NH+](CC(=O)[O-])CC2)C=C1	REAL300004436938	1	49	0.0	-38.78	390.18	9.48	-29.30
COC1=C(C)C=C(C(=O)NC2=CC=C(N3CC[NH+](CC(=O)[O-])CC3)C=C2)C=C1C	REAL300004436939	1	56	0.0	-40.94	430.87	9.18	-31.76
CC(C(=O)NC1=CC=C(N2CC[NH+](CC(=O)[O-])CC2)C=C1)C(C)(C)C	REAL300004436940	1	54	0.0	-34.98	387.24	8.21	-26.77
CC1=CC(C(=O)NC2=CC=C(N3CC[NH+](CC(=O)[O-])CC3)C=C2)=CC([N+](=O)[O-])=C1	REAL300004436941	1	51	0.0	-39.98	406.97	9.60	-30.38
O=C([O-])C[NH+]1CCN(C2=CC=C(NC(=O)C3=CC=CC4=C3CCC4)C=C2)CC1	REAL300004436942	1	53	0.0	-40.62	399.87	10.15	-30.47
CC(C)OCCCC(=O)NC1=CC=C(N2CC[NH+](CC(=O)[O-])CC2)C=C1	REAL300004436943	1	55	0.0	-38.92	419.28	7.52	-31.40
C[C@H](C(=O)NC1=CC=C(N2CC[NH+](CC(=O)[O-])CC2)C=C1)C1=CC=CC=C1	REAL300004436944	1	52	0.0	-38.21	397.88	9.50	-28.71
CO[C@@H](C(=O)NC1=CC=C(N2CC[NH+](CC(=O)[O-])CC2)C=C1)C1=CC=CC=C1	REAL300004436945	1	53	0.0	-39.93	414.15	9.04	-30.89
CC1=CC=C(Cl)C=C1C(=O)NC1=CC=C(N2CC[NH+](CC(=O)[O-])CC2)C=C1	REAL300004436946	1	49	0.0	-37.82	390.21	9.47	-28.35
CC1=NC=C(C(=O)NC2=CC=C(N3CC[NH+](CC(=O)[O-])CC3)C=C2)C(C(C)C)=N1	REAL300004436947	1	56	0.0	-39.51	424.34	8.41	-31.10
CN1C=C([N+](=O)[O-])C(C(=O)NC2=CC=C(N3CC[NH+](CC(=O)[O-])CC3)C=C2)=N1	REAL300004436948	1	48	0.0	-45.92	386.54	7.59	-38.33
CC1=CC=CC(C)=C1CC(=O)NC1=CC=C(N2CC[NH+](CC(=O)[O-])CC2)C=C1	REAL300004436949	1	55	0.0	-38.34	416.08	10.00	-28.34
CCCCCCC(CC)C(=O)NC1=CC=C(N2CC[NH+](CC(=O)[O-])CC2)C=C1	REAL300004436950	1	63	0.0	-36.04	461.89	10.89	-25.15
O=C([O-])C[NH+]1CCN(C2=CC=C(NC(=O)CC3CCCCO3)C=C2)CC1	REAL300004436951	1	53	0.0	-38.35	396.10	7.82	-30.53
O=C([O-])C[NH+]1CCN(C2=CC=C(NC(=O)C3=CC=C(C4CCC4)C=C3)C=C2)CC1	REAL300004436952	1	56	0.0	-40.28	423.09	10.86	-29.42
CC1=CC=C(CC(C)C(=O)NC2=CC=C(N3CC[NH+](CC(=O)[O-])CC3)C=C2)C=C1	REAL300004436953	1	58	0.0	-36.39	440.42	10.91	-25.48
CC(C)C1=CC=C(C(=O)NC2=CC=C(N3CC[NH+](CC(=O)[O-])CC3)C=C2)S1	REAL300004436954	1	52	0.0	-39.17	412.35	9.44	-29.73
CC(C(=O)NC1=CC=C(N2CC[NH+](CC(=O)[O-])CC2)C=C1)C1CCOCC1	REAL300004436955	1	56	0.0	-36.59	408.65	7.30	-29.29
O=C([O-])C[NH+]1CCN(C2=CC=C(NC(=O)CCC3CCCOC3)C=C2)CC1	REAL300004436956	1	56	0.0	-40.11	414.96	7.56	-32.55
CC(C)CC(C)(C)C(=O)NC1=CC=C(N2CC[NH+](CC(=O)[O-])CC2)C=C1	REAL300004436957	1	57	0.0	-36.48	410.79	8.92	-27.56
COC1(CC(=O)NC2=CC=C(N3CC[NH+](CC(=O)[O-])CC3)C=C2)CCC1	REAL300004436958	1	53	0.0	-42.00	395.99	6.92	-35.08
O=C([O-])C[NH+]1CCN(C2=CC=C(NC(=O)CCC3=CC=CC=N3)C=C2)CC1	REAL300004436959	1	51	0.0	-37.83	397.58	7.99	-29.84
CC1=NN(C)C(=O)C(C(=O)NC2=CC=C(N3CC[NH+](CC(=O)[O-])CC3)C=C2)=C1C	REAL300004436960	1	54	0.0	-40.28	410.73	6.94	-33.34
CC1=CC=C([N+](=O)[O-])C(C(=O)NC2=CC=C(N3CC[NH+](CC(=O)[O-])CC3)C=C2)=C1	REAL300004436961	1	51	0.0	-50.24	403.08	10.52	-39.72
O=C([O-])C[NH+]1CCN(C2=CC=C(NC(=O)C3=NC=CC4=CC=CC=C43)C=C2)CC1	REAL300004436962	1	51	0.0	-40.23	395.48	8.81	-31.42
CCC1=CC=CC=C1C(=O)NC1=CC=C(N2CC[NH+](CC(=O)[O-])CC2)C=C1	REAL300004436963	1	52	0.0	-38.91	391.34	9.64	-29.27
O=C([O-])C[NH+]1CCN(C2=CC=C(NC(=O)CC3=CC=C(F)C(F)=C3)C=C2)CC1	REAL300004436964	1	49	0.0	-41.41	394.70	9.08	-32.33
O=C([O-])C[NH+]1CCN(C2=CC=C(NC(=O)CC3=C(F)C=CC=C3F)C=C2)CC1	REAL300004436965	1	49	0.0	-38.76	392.62	9.01	-29.75
CC1=CC=CN=C1C(=O)NC1=CC=C(N2CC[NH+](CC(=O)[O-])CC2)C=C1	REAL300004436966	1	48	0.0	-38.96	370.71	7.24	-31.72
CC1=CC(C)=C(CC(=O)NC2=CC=C(N3CC[NH+](CC(=O)[O-])CC3)C=C2)C(C)=C1	REAL300004436967	1	58	0.0	-38.40	437.50	10.65	-27.75
COC1=CC(C(=O)NC2=CC=C(N3CC[NH+](CC(=O)[O-])CC3)C=C2)=CC=C1F	REAL300004436968	1	50	0.0	-42.50	393.06	7.62	-34.88
O=C([O-])C[NH+]1CCN(C2=CC=C(NC(=O)C3=CC=C(Cl)C(F)=C3)C=C2)CC1	REAL300004436969	1	46	0.0	-38.74	379.95	8.84	-29.90
O=C([O-])C[NH+]1CCN(C2=CC=C(NC(=O)C3=CC=NC=C3Cl)C=C2)CC1	REAL300004436970	1	45	0.0	-42.29	365.27	7.02	-35.27
O=C([O-])C[NH+]1CCN(C2=CC=C(NC(=O)C3=CN=CN=C3)C=C2)CC1	REAL300004436971	1	44	0.0	-41.01	347.31	6.31	-34.70
O=C([O-])C[NH+]1CCN(C2=CC=C(NC(=O)CC3=CC=CC(F)=C3F)C=C2)CC1	REAL300004436972	1	49	0.0	-41.71	393.74	9.04	-32.67
O=C([O-])C[NH+]1CCN(C2=CC=C(NC(=O)CC3=CC=C(F)C=C3F)C=C2)CC1	REAL300004436973	1	49	0.0	-39.56	393.86	9.05	-30.51
CC1CCC(C(=O)NC2=CC=C(N3CC[NH+](CC(=O)[O-])CC3)C=C2)CC1	REAL300004436974	1	55	0.0	-35.93	397.25	8.97	-26.96
CC1=NC=C([N+](=O)[O-])C=C1C(=O)NC1=CC=C(N2CC[NH+](CC(=O)[O-])CC2)C=C1	REAL300004436975	1	50	0.0	-37.46	396.60	7.82	-29.64
CC(=O)C1=CNC(C(=O)NC2=CC=C(N3CC[NH+](CC(=O)[O-])CC3)C=C2)=C1	REAL300004436976	1	49	0.0	-52.82	387.44	6.52	-46.30
O=C([O-])C[NH+]1CCN(C2=CC=C(NC(=O)C3CCCCS3(=O)=O)C=C2)CC1	REAL300004436977	1	52	0.0	-46.86	403.32	4.59	-42.27
CCOCC1(C(=O)NC2=CC=C(N3CC[NH+](CC(=O)[O-])CC3)C=C2)CC1	REAL300004436978	1	53	0.0	-38.70	408.58	7.29	-31.41
CCC(CC)C(C)C(=O)NC1=CC=C(N2CC[NH+](CC(=O)[O-])CC2)C=C1	REAL300004436979	1	57	0.0	-35.43	406.90	8.92	-26.51
O=C([O-])C[NH+]1CCN(C2=CC=C(NC(=O)C3=C4CCCN4N=C3)C=C2)CC1	REAL300004436980	1	50	0.0	-43.02	386.15	6.82	-36.20
COC(C)C(=O)NC1=CC=C(N2CC[NH+](CC(=O)[O-])CC2)C=C1	REAL300004436981	1	46	0.0	-39.59	354.86	5.96	-33.63
COC1(C(=O)NC2=CC=C(N3CC[NH+](CC(=O)[O-])CC3)C=C2)CCCCC1	REAL300004436982	1	56	0.0	-37.53	403.29	7.09	-30.44
C[C@@H](C(=O)NC1=CC=C(N2CC[NH+](CC(=O)[O-])CC2)C=C1)C1=CC=CC=C1	REAL300004436983	1	52	0.0	-37.69	397.70	9.49	-28.20
CC[C@H]1CC[C@H](C(=O)NC2=CC=C(N3CC[NH+](CC(=O)[O-])CC3)C=C2)CC1	REAL300004436984	1	58	0.0	-36.20	422.67	9.82	-26.38
O=C([O-])C[NH+]1CCN(C2=CC=C(NC(=O)C3=CC=CC(C(F)F)=C3)C=C2)CC1	REAL300004436985	1	49	0.0	-46.28	391.53	9.20	-37.08
CC1=C(C(=O)NC2=CC=C(N3CC[NH+](CC(=O)[O-])CC3)C=C2)C=C(C(C)C)O1	REAL300004436986	1	55	0.0	-39.39	423.23	9.30	-30.09
CC1(C)C[C@@H]1C(=O)NC1=CC=C(N2CC[NH+](CC(=O)[O-])CC2)C=C1	REAL300004436987	1	49	0.0	-36.32	369.38	7.99	-28.33
CC(CCC(=O)NC1=CC=C(N2CC[NH+](CC(=O)[O-])CC2)C=C1)C1=CC=CC=C1	REAL300004436988	1	58	0.0	-38.37	439.17	10.89	-27.48
CCC1=CC=CC=C1CC(=O)NC1=CC=C(N2CC[NH+](CC(=O)[O-])CC2)C=C1	REAL300004436989	1	55	0.0	-37.90	417.67	10.10	-27.80
O=C([O-])C[NH+]1CCN(C2=CC=C(NC(=O)C(C3=CC=CC=C3)C3CC3)C=C2)CC1	REAL300004436990	1	56	0.0	-39.71	425.88	11.12	-28.59
COCC1(C(=O)NC2=CC=C(N3CC[NH+](CC(=O)[O-])CC3)C=C2)CCC1	REAL300004436991	1	53	0.0	-35.97	396.19	7.47	-28.50
CC1=CC(C(=O)NC2=CC=C(N3CC[NH+](CC(=O)[O-])CC3)C=C2)=CO1	REAL300004436992	1	46	0.0	-43.35	362.68	7.09	-36.26
CCC1=C(C(=O)NC2=CC=C(N3CC[NH+](CC(=O)[O-])CC3)C=C2)C=CO1	REAL300004436993	1	49	0.0	-39.85	380.55	7.84	-32.01
C=CCC1(C(=O)NC2=CC=C(N3CC[NH+](CC(=O)[O-])CC3)C=C2)CCC1	REAL300004436994	1	53	0.0	-36.77	400.22	8.93	-27.84
CCC1(C(=O)NC2=CC=C(N3CC[NH+](CC(=O)[O-])CC3)C=C2)CC1	REAL300004436995	1	49	0.0	-39.12	374.71	7.95	-31.17
O=C([O-])C[NH+]1CCN(C2=CC=C(NC(=O)CCC3CCOC3)C=C2)CC1	REAL300004436996	1	53	0.0	-38.60	397.43	6.75	-31.85
O=C([O-])C[NH+]1CCN(C2=CC=C(NC(=O)C3=CC(C4CC4)=NO3)C=C2)CC1	REAL300004436997	1	49	0.0	-38.15	387.89	7.82	-30.33
O=C([O-])C[NH+]1CCN(C2=CC=C(NC(=O)CC3=CC=C(Cl)S3)C=C2)CC1	REAL300004436998	1	46	0.0	-38.35	389.27	8.69	-29.66
O=C([O-])C[NH+]1CCN(C2=CC=C(NC(=O)CCCC3CCOCC3)C=C2)CC1	REAL300004436999	1	59	0.0	-37.88	436.81	8.32	-29.56
CCC1(C(=O)NC2=CC=C(N3CC[NH+](CC(=O)[O-])CC3)C=C2)CCCCC1	REAL300004437000	1	58	0.0	-35.81	412.22	9.33	-26.48
CC1(C)CCCC(C(=O)NC2=CC=C(N3CC[NH+](CC(=O)[O-])CC3)C=C2)C1	REAL300004437001	1	58	0.0	-39.19	416.67	9.41	-29.78
CC1=CC(C)=CC(C=CC(=O)NC2=CC=C(N3CC[NH+](CC(=O)[O-])CC3)C=C2)=C1	REAL300004437002	1	56	0.0	-40.35	434.69	10.80	-29.55
CCOC1(C(=O)NC2=CC=C(N3CC[NH+](CC(=O)[O-])CC3)C=C2)CCCC1	REAL300004437003	1	56	0.0	-42.11	408.30	8.56	-33.55
CC(C)C1=C(C(=O)NC2=CC=C(N3CC[NH+](CC(=O)[O-])CC3)C=C2)C=CO1	REAL300004437004	1	52	0.0	-39.98	400.53	8.46	-31.52
CC1(C)CCCCC1CC(=O)NC1=CC=C(N2CC[NH+](CC(=O)[O-])CC2)C=C1	REAL300004437005	1	61	0.0	-36.26	428.29	9.86	-26.40
COCC1=CC=CC(CC(=O)NC2=CC=C(N3CC[NH+](CC(=O)[O-])CC3)C=C2)=C1	REAL300004437006	1	56	0.0	-39.31	437.05	8.68	-30.63
O=C([O-])C[NH+]1CCN(C2=CC=C(NC(=O)C3=CC=C4C=CCCC4=C3)C=C2)CC1	REAL300004437007	1	54	0.0	-40.95	412.20	10.67	-30.28
CC(C)(CC(=O)NC1=CC=C(N2CC[NH+](CC(=O)[O-])CC2)C=C1)C(F)(F)F	REAL300004437008	1	51	0.0	-37.17	389.84	8.11	-29.06
CC1(C(=O)NC2=CC=C(N3CC[NH+](CC(=O)[O-])CC3)C=C2)CCCOC1	REAL300004437009	1	53	0.0	-37.52	388.28	6.68	-30.84
CCC1(C)CC1C(=O)NC1=CC=C(N2CC[NH+](CC(=O)[O-])CC2)C=C1	REAL300004437010	1	52	0.0	-35.51	386.17	8.61	-26.90
CS(=O)(=O)C1(C(=O)NC2=CC=C(N3CC[NH+](CC(=O)[O-])CC3)C=C2)CCC1	REAL300004437011	1	52	0.0	-47.37	401.75	4.50	-42.87
O=C([O-])C[NH+]1CCN(C2=CC=C(NC(=O)CCC3=COC=C3)C=C2)CC1	REAL300004437012	1	49	0.0	-38.08	384.13	7.72	-30.36
CSC(C)CC(=O)NC1=CC=C(N2CC[NH+](CC(=O)[O-])CC2)C=C1	REAL300004437013	1	49	0.0	-37.63	382.53	7.77	-29.86
CCCC(C(=O)NC1=CC=C(N2CC[NH+](CC(=O)[O-])CC2)C=C1)C(C)C	REAL300004437014	1	57	0.0	-38.41	412.70	9.48	-28.93
COC1(C(=O)NC2=CC=C(N3CC[NH+](CC(=O)[O-])CC3)C=C2)CCC1	REAL300004437015	1	50	0.0	-37.11	376.35	6.21	-30.90
CC(C)C1=C(C(=O)NC2=CC=C(N3CC[NH+](CC(=O)[O-])CC3)C=C2)OC=C1	REAL300004437016	1	52	0.0	-39.57	400.39	8.30	-31.27
CC1=CC=CC([N+](=O)[O-])=C1C(=O)NC1=CC=C(N2CC[NH+](CC(=O)[O-])CC2)C=C1	REAL300004437017	1	51	0.0	-44.83	405.15	9.53	-35.30
CC(C)C1=CC(C(=O)NC2=CC=C(N3CC[NH+](CC(=O)[O-])CC3)C=C2)=NO1	REAL300004437018	1	51	0.0	-38.22	400.30	7.79	-30.43
CCC(C)CC(=O)NC1=CC=C(N2CC[NH+](CC(=O)[O-])CC2)C=C1	REAL300004437019	1	51	0.0	-36.48	378.17	8.01	-28.47
O=C([O-])C[NH+]1CCN(C2=CC=C(NC(=O)C3=CC=C(F)C(Cl)=C3)C=C2)CC1	REAL300004437020	1	46	0.0	-38.79	379.95	8.84	-29.95
CCCCC(C)C(=O)NC1=CC=C(N2CC[NH+](CC(=O)[O-])CC2)C=C1	REAL300004437021	1	54	0.0	-36.24	402.90	8.82	-27.42
CC1(C(=O)NC2=CC=C(N3CC[NH+](CC(=O)[O-])CC3)C=C2)CC1	REAL300004437022	1	46	0.0	-36.52	350.40	7.35	-29.17
CC1=C(Cl)C=CC=C1C(=O)NC1=CC=C(N2CC[NH+](CC(=O)[O-])CC2)C=C1	REAL300004437023	1	49	0.0	-40.50	387.31	9.39	-31.11
CC1=CC(C(=O)NC2=CC=C(N3CC[NH+](CC(=O)[O-])CC3)C=C2)=CC(C)=C1F	REAL300004437024	1	52	0.0	-40.24	404.34	9.61	-30.63
CCC1=CC=C(C=CC(=O)NC2=CC=C(N3CC[NH+](CC(=O)[O-])CC3)C=C2)O1	REAL300004437025	1	53	0.0	-37.21	417.91	9.29	-27.92
O=C([O-])C[NH+]1CCN(C2=CC=C(NC(=O)[C@@H]3CCCO3)C=C2)CC1	REAL300004437026	1	47	0.0	-40.41	358.47	6.43	-33.98
CC(C(=O)NC1=CC=C(N2CC[NH+](CC(=O)[O-])CC2)C=C1)C1CC1	REAL300004437027	1	49	0.0	-36.01	371.74	8.12	-27.89
O=C([O-])C[NH+]1CCN(C2=CC=C(NC(=O)C3CCCC(F)C3)C=C2)CC1	REAL300004437028	1	52	0.0	-38.58	389.31	8.60	-29.98
C=CCCN1C=C(C(=O)NC2=CC=C(N3CC[NH+](CC(=O)[O-])CC3)C=C2)N=N1	REAL300004437029	1	52	0.0	-39.83	414.33	6.77	-33.06
CC1(C(=O)NC2=CC=C(N3CC[NH+](CC(=O)[O-])CC3)C=C2)CC1F	REAL300004437030	1	46	0.0	-40.02	355.09	7.45	-32.57
C=CCC1(C(=O)NC2=CC=C(N3CC[NH+](CC(=O)[O-])CC3)C=C2)CCOCC1	REAL300004437031	1	57	0.0	-36.64	413.03	7.97	-28.67
CC1CCCCC1C(=O)NC1=CC=C(N2CC[NH+](CC(=O)[O-])CC2)C=C1	REAL300004437032	1	55	0.0	-35.82	398.86	9.10	-26.72
CC1=C(Cl)C(C(=O)NC2=CC=C(N3CC[NH+](CC(=O)[O-])CC3)C=C2)=NN1C	REAL300004437033	1	49	0.0	-42.79	397.07	7.05	-35.74
O=C([O-])C[NH+]1CCN(C2=CC=C(NC(=O)C3CC34CC4)C=C2)CC1	REAL300004437034	1	47	0.0	-37.17	364.68	8.23	-28.94
O=C([O-])C[NH+]1CCN(C2=CC=C(NC(=O)C3CCC4CC4C3)C=C2)CC1	REAL300004437035	1	53	0.0	-36.56	389.97	9.17	-27.39
CC1=C(F)C=CC=C1C(=O)NC1=CC=C(N2CC[NH+](CC(=O)[O-])CC2)C=C1	REAL300004437036	1	49	0.0	-41.45	378.62	8.99	-32.46
CC(C)(C)C1=CC=C(C(=O)NC2=CC=C(N3CC[NH+](CC(=O)[O-])CC3)C=C2)N=C1	REAL300004437037	1	57	0.0	-38.29	431.07	8.85	-29.44
CC1(C(=O)NC2=CC=C(N3CC[NH+](CC(=O)[O-])CC3)C=C2)CC1(F)F	REAL300004437038	1	46	0.0	-39.57	361.30	7.54	-32.03
O=C([O-])C[NH+]1CCN(C2=CC=C(NC(=O)C3(OC4=CC=CC=C4)CC3)C=C2)CC1	REAL300004437039	1	54	0.0	-37.56	417.89	9.04	-28.52
O=C([O-])C[NH+]1CCN(C2=CC=C(NC(=O)C3=NC4=CN=CC=C4C=C3)C=C2)CC1	REAL300004437040	1	50	0.0	-39.93	395.70	6.96	-32.97
CC1=C2OC=C(C(=O)NC3=CC=C(N4CC[NH+](CC(=O)[O-])CC4)C=C3)C2=CC=C1	REAL300004437041	1	52	0.0	-45.07	407.50	9.29	-35.78
O=C([O-])C[NH+]1CCN(C2=CC=C(NC(=O)C3=CN4CCCC4=N3)C=C2)CC1	REAL300004437042	1	50	0.0	-42.53	386.92	7.86	-34.67
O=C([O-])C[NH+]1CCN(C2=CC=C(NC(=O)C3(CF)CCC3)C=C2)CC1	REAL300004437043	1	49	0.0	-39.06	369.55	8.05	-31.01
O=C([O-])C[NH+]1CCN(C2=CC=C(NC(=O)C3=COC4=CC=C(F)C=C34)C=C2)CC1	REAL300004437044	1	49	0.0	-46.58	392.48	8.68	-37.90
CC1CCN2N=CC(C(=O)NC3=CC=C(N4CC[NH+](CC(=O)[O-])CC4)C=C3)=C2C1	REAL300004437045	1	56	0.0	-39.13	422.00	8.30	-30.83
CN1N=C(C2CC2)N=C1CC(=O)NC1=CC=C(N2CC[NH+](CC(=O)[O-])CC2)C=C1	REAL300004437046	1	55	0.0	-45.99	430.55	8.40	-37.59
O=C([O-])C[NH+]1CCN(C2=CC=C(NC(=O)C3=CC=CC4=CC=NC=C43)C=C2)CC1	REAL300004437047	1	51	0.0	-45.47	393.98	8.73	-36.74
CC1(C(=O)NC2=CC=C(N3CC[NH+](CC(=O)[O-])CC3)C=C2)CCC2=CC=CC=C21	REAL300004437048	1	56	0.0	-36.66	421.56	10.53	-26.13
O=C([O-])C[NH+]1CCN(C2=CC=C(NC(=O)C3CCCCC3C3CC3)C=C2)CC1	REAL300004437049	1	59	0.0	-34.69	428.84	10.49	-24.20
COCC1(CC(=O)NC2=CC=C(N3CC[NH+](CC(=O)[O-])CC3)C=C2)CC1	REAL300004437050	1	53	0.0	-36.82	404.65	7.13	-29.69
C=CCN1C=C(C(=O)NC2=CC=C(N3CC[NH+](CC(=O)[O-])CC3)C=C2)N=N1	REAL300004437051	1	49	0.0	-40.31	392.82	6.01	-34.30
CC1CC(C)C(C(=O)NC2=CC=C(N3CC[NH+](CC(=O)[O-])CC3)C=C2)O1	REAL300004437052	1	53	0.0	-42.89	392.86	8.24	-34.65
CC(C)(C)N1C=NC(C(=O)NC2=CC=C(N3CC[NH+](CC(=O)[O-])CC3)C=C2)=N1	REAL300004437053	1	54	0.0	-44.82	417.73	8.56	-36.26
O=C([O-])C[NH+]1CCN(C2=CC=C(NC(=O)CC3=C4C=CC=CN4N=C3)C=C2)CC1	REAL300004437054	1	52	0.0	-43.89	409.74	8.76	-35.13
O=C([O-])C[NH+]1CCN(C2=CC=C(NC(=O)C3=NN4CCOCC4=C3)C=C2)CC1	REAL300004437055	1	51	0.0	-41.90	395.44	5.32	-36.58
O=C([O-])C[NH+]1CCN(C2=CC=C(NC(=O)C3CCC4=NC=NC=C4C3)C=C2)CC1	REAL300004437056	1	54	0.0	-40.12	411.05	8.61	-31.51
O=C([O-])C[NH+]1CCN(C2=CC=C(NC(=O)C3=CN(C4CCC4)N=N3)C=C2)CC1	REAL300004437057	1	52	0.0	-39.59	403.93	6.58	-33.01
CC1(CC(=O)NC2=CC=C(N3CC[NH+](CC(=O)[O-])CC3)C=C2)CC1(F)Cl	REAL300004437058	1	49	0.0	-35.72	392.75	8.52	-27.20
CC(C)(C)C[C@@H]1C[C@H]1C(=O)NC1=CC=C(N2CC[NH+](CC(=O)[O-])CC2)C=C1	REAL300004437059	1	58	0.0	-39.13	432.19	9.93	-29.20
O=C([O-])C[NH+]1CCN(C2=CC=C(NC(=O)C3=CC=CC=N3)C=C2)CC1	REAL300004437060	1	45	0.0	-39.88	354.29	6.57	-33.31
COC1=CC(C(=O)NC2=CC=C(N3CC[NH+](CC(=O)[O-])CC3)C=C2)=NN1C	REAL300004437061	1	50	0.0	-42.26	386.70	4.40	-37.86
CC1(CC(=O)NC2=CC=C(N3CC[NH+](CC(=O)[O-])CC3)C=C2)CCCCC1	REAL300004437062	1	58	0.0	-34.94	409.77	9.47	-25.47
O=C([O-])C[NH+]1CCN(C2=CC=C(NC(=O)C3CCC4=CC=CC=C4C3)C=C2)CC1	REAL300004437063	1	56	0.0	-36.80	421.85	10.63	-26.17
O=C([O-])C[NH+]1CCN(C2=CC=C(NC(=O)[C@@H]3C[C@H]3C3CCC3)C=C2)CC1	REAL300004437064	1	53	0.0	-36.69	402.22	9.49	-27.20
COCCN1C=CC(C(=O)NC2=CC=C(N3CC[NH+](CC(=O)[O-])CC3)C=C2)=N1	REAL300004437065	1	53	0.0	-41.29	417.98	5.98	-35.31
O=C([O-])C[NH+]1CCN(C2=CC=C(NC(=O)C=CC3CCCCCC3)C=C2)CC1	REAL300004437066	1	59	0.0	-38.96	431.00	10.29	-28.67
O=C([O-])C[NH+]1CCN(C2=CC=C(NC(=O)C3CCS(=O)(=O)N3)C=C2)CC1	REAL300004437067	1	48	0.0	-51.46	380.74	1.60	-49.86
O=C([O-])C[NH+]1CCN(C2=CC=C(NC(=O)C3CC4C=CC3CC4)C=C2)CC1	REAL300004437068	1	54	0.0	-38.40	392.24	9.30	-29.10
CC1=NN(C(C)(C)C)C=C1C(=O)NC1=CC=C(N2CC[NH+](CC(=O)[O-])CC2)C=C1	REAL300004437069	1	58	0.0	-43.89	440.39	8.64	-35.25
CC(C)C1=CC=C(C(=O)NC2=CC=C(N3CC[NH+](CC(=O)[O-])CC3)C=C2)N=C1	REAL300004437071	1	54	0.0	-38.47	414.69	8.44	-30.03
CSC1=CC=CN=C1C(=O)NC1=CC=C(N2CC[NH+](CC(=O)[O-])CC2)C=C1	REAL300004437072	1	49	0.0	-41.08	389.44	7.53	-33.55
CCN1C=CC(CC(=O)NC2=CC=C(N3CC[NH+](CC(=O)[O-])CC3)C=C2)=N1	REAL300004437073	1	52	0.0	-43.03	405.55	7.58	-35.45
CC1=NN(C(C)C)C=C1C(=O)NC1=CC=C(N2CC[NH+](CC(=O)[O-])CC2)C=C1	REAL300004437074	1	55	0.0	-43.94	420.69	8.02	-35.92
O=C([O-])C[NH+]1CCN(C2=CC=C(NC(=O)C3=CC=C(C(F)F)N=C3)C=C2)CC1	REAL300004437075	1	48	0.0	-41.60	385.51	7.40	-34.20
CC1=CN(C)N=C1C(=O)NC1=CC=C(N2CC[NH+](CC(=O)[O-])CC2)C=C1	REAL300004437076	1	49	0.0	-40.03	381.19	6.78	-33.25
CC(=CC1=CC=NC=C1)C(=O)NC1=CC=C(N2CC[NH+](CC(=O)[O-])CC2)C=C1	REAL300004437078	1	52	0.0	-41.50	400.04	8.31	-33.19
CC(=CC1=CC=CC=N1)C(=O)NC1=CC=C(N2CC[NH+](CC(=O)[O-])CC2)C=C1	REAL300004437079	1	52	0.0	-37.72	401.11	9.28	-28.44
CC(=CC1=CC=CN=C1)C(=O)NC1=CC=C(N2CC[NH+](CC(=O)[O-])CC2)C=C1	REAL300004437080	1	52	0.0	-42.01	400.00	8.31	-33.70
CC(=CC1=CC=CO1)C(=O)NC1=CC=C(N2CC[NH+](CC(=O)[O-])CC2)C=C1	REAL300004437081	1	50	0.0	-39.87	386.54	8.49	-31.38
CC(C)(C)C1=CC=CC(C(=O)NC2=CC=C(N3CC[NH+](CC(=O)[O-])CC3)C=C2)=C1	REAL300004437082	1	58	0.0	-40.66	433.25	10.61	-30.05
O=C([O-])C[NH+]1CCN(C2=CC=C(NC(=O)C3=CC=CC(C4CC4)=C3)C=C2)CC1	REAL300004437083	1	53	0.0	-38.30	406.57	10.36	-27.94
O=C([O-])C[NH+]1CCN(C2=CC=C(NC(=O)C3=CC=C4OCCOC4=N3)C=C2)CC1	REAL300004437084	1	51	0.0	-40.61	399.07	4.50	-36.11
O=C([O-])C[NH+]1CCN(C2=CC=C(NC(=O)CCCC3=CC=C(F)C=C3)C=C2)CC1	REAL300004437085	1	55	0.0	-39.96	431.30	10.62	-29.34
O=C([O-])C[NH+]1CCN(C2=CC=C(NC(=O)CC3OCC4=CC=CC=C43)C=C2)CC1	REAL300004437086	1	54	0.0	-39.27	416.47	8.88	-30.39
O=C([O-])C[NH+]1CCN(C2=CC=C(NC(=O)CCC3CCCCCC3)C=C2)CC1	REAL300004437087	1	61	0.0	-36.35	435.34	10.34	-26.01
O=C([O-])C[NH+]1CCN(C2=CC=C(NC(=O)C3CCCS3(=O)=O)C=C2)CC1	REAL300004437088	1	49	0.0	-44.76	384.40	3.94	-40.82
O=C([O-])C[NH+]1CCN(C2=CC=C(NC(=O)C3CC3C3CCCC3)C=C2)CC1	REAL300004437089	1	56	0.0	-35.74	409.92	9.74	-26.00
COC(CC(=O)NC1=CC=C(N2CC[NH+](CC(=O)[O-])CC2)C=C1)C(F)(F)F	REAL300004437090	1	49	0.0	-37.17	389.98	6.79	-30.38
CSCC1(CC(=O)NC2=CC=C(N3CC[NH+](CC(=O)[O-])CC3)C=C2)CC1	REAL300004437091	1	53	0.0	-37.61	414.99	9.17	-28.44
CCCC(C)(C)C(=O)NC1=CC=C(N2CC[NH+](CC(=O)[O-])CC2)C=C1	REAL300004437092	1	54	0.0	-36.40	396.18	8.46	-27.94
C[C@H]1CC[C@H](C(=O)NC2=CC=C(N3CC[NH+](CC(=O)[O-])CC3)C=C2)CC1	REAL300004437093	1	55	0.0	-38.85	403.54	9.14	-29.71
O=C([O-])C[NH+]1CCN(C2=CC=C(NC(=O)C3=CC4=CN=CC=C4C=C3)C=C2)CC1	REAL300004437094	1	51	0.0	-40.68	398.34	8.76	-31.92
CC(C)CN1N=CC=C1C(=O)NC1=CC=C(N2CC[NH+](CC(=O)[O-])CC2)C=C1	REAL300004437095	1	55	0.0	-38.64	415.75	8.50	-30.14
O=C([O-])C[NH+]1CCN(C2=CC=C(NC(=O)C=CC3CCCC3)C=C2)CC1	REAL300004437096	1	53	0.0	-39.20	400.86	9.24	-29.96
O=C([O-])C[NH+]1CCN(C2=CC=C(NC(=O)C3CC4(CCC4)C3)C=C2)CC1	REAL300004437097	1	53	0.0	-36.24	397.58	9.11	-27.13
COC1=CC=NC(C(=O)NC2=CC=C(N3CC[NH+](CC(=O)[O-])CC3)C=C2)=C1	REAL300004437098	1	49	0.0	-41.30	384.32	5.89	-35.41
O=C([O-])C[NH+]1CCN(C2=CC=C(NC(=O)C3CC4CC4C3)C=C2)CC1	REAL300004437099	1	50	0.0	-36.44	376.29	8.59	-27.85
CC(C)(C)N1N=NC(C(=O)NC2=CC=C(N3CC[NH+](CC(=O)[O-])CC3)C=C2)=N1	REAL300004437100	1	53	0.0	-41.06	414.29	6.05	-35.01
O=C([O-])C[NH+]1CCN(C2=CC=C(NC(=O)[C@H]3CC[C@H](C4CCC4)CC3)C=C2)CC1	REAL300004437101	1	62	0.0	-36.15	451.47	11.14	-25.01
CC(C)(CC(F)(F)F)C(=O)NC1=CC=C(N2CC[NH+](CC(=O)[O-])CC2)C=C1	REAL300004437102	1	51	0.0	-35.68	388.26	8.06	-27.62
CN1N=CC(C2CC2)=C1C(=O)NC1=CC=C(N2CC[NH+](CC(=O)[O-])CC2)C=C1	REAL300004437103	1	53	0.0	-40.38	414.17	8.07	-32.31
CC1(C)OCC2CC21C(=O)NC1=CC=C(N2CC[NH+](CC(=O)[O-])CC2)C=C1	REAL300004437104	1	54	0.0	-36.39	402.01	6.95	-29.44
CN1C=C(C=CC(=O)NC2=CC=C(N3CC[NH+](CC(=O)[O-])CC3)C=C2)N=N1	REAL300004437105	1	49	0.0	-44.50	392.62	6.03	-38.47
CC(=CC(=O)NC1=CC=C(N2CC[NH+](CC(=O)[O-])CC2)C=C1)C(C)(C)C	REAL300004437106	1	55	0.0	-37.74	405.54	8.93	-28.81
O=C([O-])C[NH+]1CCN(C2=CC=C(NC(=O)CN3C=C(C4CC4)C=N3)C=C2)CC1	REAL300004437107	1	53	0.0	-43.57	413.51	8.52	-35.05
O=C([O-])C[NH+]1CCN(C2=CC=C(NC(=O)C3=CC=CC4=C3COCC4)C=C2)CC1	REAL300004437108	1	54	0.0	-41.73	405.49	8.41	-33.32
O=C([O-])C[NH+]1CCN(C2=CC=C(NC(=O)C3CC4(CC4(F)F)C3)C=C2)CC1	REAL300004437109	1	50	0.0	-37.88	394.25	8.80	-29.08
CC1=CC(F)=CC(C)=C1C(=O)NC1=CC=C(N2CC[NH+](CC(=O)[O-])CC2)C=C1	REAL300004437110	1	52	0.0	-39.08	406.49	9.28	-29.80
CSC(C)(C)C(=O)NC1=CC=C(N2CC[NH+](CC(=O)[O-])CC2)C=C1	REAL300004437111	1	49	0.0	-38.99	377.38	7.54	-31.45
CN1N=CC(C2CCC2)=C1C(=O)NC1=CC=C(N2CC[NH+](CC(=O)[O-])CC2)C=C1	REAL300004437112	1	56	0.0	-38.54	430.92	8.57	-29.97
O=C([O-])C[NH+]1CCN(C2=CC=C(NC(=O)C3(N4C=NN=N4)CC3)C=C2)CC1	REAL300004437113	1	48	0.0	-43.40	378.72	6.57	-36.83
O=C([O-])C[NH+]1CCN(C2=CC=C(NC(=O)C3=C4C=CNC4=NC=N3)C=C2)CC1	REAL300004437114	1	48	0.0	-41.76	378.97	7.42	-34.34
CCCCCC1=CC(C(=O)NC2=CC=C(N3CC[NH+](CC(=O)[O-])CC3)C=C2)=NN1	REAL300004437115	1	58	0.0	-40.26	448.10	8.38	-31.88
O=C([O-])C[NH+]1CCN(C2=CC=C(NC(=O)C3=C(C4=NOC=C4)OC=N3)C=C2)CC1	REAL300004437116	1	48	0.0	-46.21	386.80	4.46	-41.75
CC(C)C1=CC=CC=C1C(=O)NC1=CC=C(N2CC[NH+](CC(=O)[O-])CC2)C=C1	REAL300004437117	1	55	0.0	-39.52	415.46	10.05	-29.47
CC(=CC(=O)NC1=CC=C(N2CC[NH+](CC(=O)[O-])CC2)C=C1)C1=CC=CO1	REAL300004437118	1	50	0.0	-38.77	391.27	8.37	-30.40
COCC1=CN=CC(C(=O)NC2=CC=C(N3CC[NH+](CC(=O)[O-])CC3)C=C2)=C1	REAL300004437119	1	52	0.0	-41.43	407.48	6.20	-35.23
CCCCC(C)(F)C(=O)NC1=CC=C(N2CC[NH+](CC(=O)[O-])CC2)C=C1	REAL300004437120	1	54	0.0	-35.14	408.55	8.77	-26.37
CC1=NNC2=CC=C(C(=O)NC3=CC=C(N4CC[NH+](CC(=O)[O-])CC4)C=C3)C=C12	REAL300004437121	1	52	0.0	-43.09	405.84	7.58	-35.51
O=C([O-])C[NH+]1CCN(C2=CC=C(NC(=O)C3CCCC4CC43)C=C2)CC1	REAL300004437122	1	53	0.0	-36.73	390.22	9.12	-27.61
O=C([O-])C[NH+]1CCN(C2=CC=C(NC(=O)C3=CC=C(CF)C=C3)C=C2)CC1	REAL300004437123	1	49	0.0	-41.70	385.36	9.09	-32.61
COC(C(=O)NC1=CC=C(N2CC[NH+](CC(=O)[O-])CC2)C=C1)C1CCOC1	REAL300004437124	1	54	0.0	-40.60	400.97	6.03	-34.57
O=C([O-])C[NH+]1CCN(C2=CC=C(NC(=O)C3=CC=C4COCCC4=C3)C=C2)CC1	REAL300004437125	1	54	0.0	-42.24	411.11	8.37	-33.87
O=C([O-])C[NH+]1CCN(C2=CC=C(NC(=O)CCC3CC3(F)F)C=C2)CC1	REAL300004437126	1	49	0.0	-39.21	387.14	8.45	-30.76
COCCCOCCC(=O)NC1=CC=C(N2CC[NH+](CC(=O)[O-])CC2)C=C1	REAL300004437127	1	56	0.0	-37.92	432.68	5.89	-32.03
CC1=C(CC(=O)NC2=CC=C(N3CC[NH+](CC(=O)[O-])CC3)C=C2)OC=C1	REAL300004437128	1	49	0.0	-40.43	383.29	7.74	-32.69
CC(C)(C(=O)NC1=CC=C(N2CC[NH+](CC(=O)[O-])CC2)C=C1)N1C=CC=N1	REAL300004437129	1	52	0.0	-43.58	396.68	7.61	-35.97
O=C([O-])C[NH+]1CCN(C2=CC=C(NC(=O)C3=NN4C=CC=NC4=N3)C=C2)CC1	REAL300004437130	1	47	0.0	-49.51	378.29	8.43	-41.08
O=C([O-])C[NH+]1CCN(C2=CC=C(NC(=O)C3=C4C=CSC4=NC=N3)C=C2)CC1	REAL300004437131	1	47	0.0	-39.06	383.09	7.60	-31.46
CC(C)(OC1=CC=CC=C1)C(=O)NC1=CC=C(N2CC[NH+](CC(=O)[O-])CC2)C=C1	REAL300004437132	1	56	0.0	-39.49	417.60	9.62	-29.87
CC1=COC=C1C(=O)NC1=CC=C(N2CC[NH+](CC(=O)[O-])CC2)C=C1	REAL300004437133	1	46	0.0	-42.86	359.64	6.95	-35.91
CC1=CC=CC=C1CC(C)C(=O)NC1=CC=C(N2CC[NH+](CC(=O)[O-])CC2)C=C1	REAL300004437134	1	58	0.0	-39.18	435.13	10.71	-28.47
CC1=C(C(=O)NC2=CC=C(N3CC[NH+](CC(=O)[O-])CC3)C=C2)OC(C(F)F)=C1	REAL300004437135	1	49	0.0	-38.86	394.55	8.08	-30.78
O=C([O-])C[NH+]1CCN(C2=CC=C(NC(=O)C3=CC=C(C4CC4)C=C3)C=C2)CC1	REAL300004437136	1	53	0.0	-40.31	406.57	10.37	-29.94
COC(C(=O)NC1=CC=C(N2CC[NH+](CC(=O)[O-])CC2)C=C1)C1CCCC1	REAL300004437137	1	56	0.0	-38.22	417.46	8.71	-29.51
CC1=CC=CC=C1[C@@H]1C[C@H]1C(=O)NC1=CC=C(N2CC[NH+](CC(=O)[O-])CC2)C=C1	REAL300004437138	1	56	0.0	-37.84	428.01	10.86	-26.98
O=C([O-])C[NH+]1CCN(C2=CC=C(NC(=O)C3CC4=CC=CC=C4CO3)C=C2)CC1	REAL300004437139	1	54	0.0	-40.51	414.12	9.38	-31.13
COC(C(=O)NC1=CC=C(N2CC[NH+](CC(=O)[O-])CC2)C=C1)C1CCCCC1	REAL300004437140	1	59	0.0	-38.15	434.64	9.25	-28.90
CC(CC1=CC=CO1)C(=O)NC1=CC=C(N2CC[NH+](CC(=O)[O-])CC2)C=C1	REAL300004437141	1	52	0.0	-37.30	400.94	8.45	-28.85
CC1CC2=CC(C(=O)NC3=CC=C(N4CC[NH+](CC(=O)[O-])CC4)C=C3)=CC=C2O1	REAL300004437142	1	54	0.0	-41.39	414.39	8.89	-32.50
CC1(C)CCC1C(=O)NC1=CC=C(N2CC[NH+](CC(=O)[O-])CC2)C=C1	REAL300004437143	1	52	0.0	-36.34	385.80	8.24	-28.10
O=C([O-])C[NH+]1CCN(C2=CC=C(NC(=O)C3CC4(C3)CCCCC4)C=C2)CC1	REAL300004437144	1	59	0.0	-36.11	428.39	10.17	-25.94
COCC1=CSC(C(=O)NC2=CC=C(N3CC[NH+](CC(=O)[O-])CC3)C=C2)=C1	REAL300004437145	1	50	0.0	-41.11	404.53	7.02	-34.09
CC[C@@H]1CCO[C@@H]1C(=O)NC1=CC=C(N2CC[NH+](CC(=O)[O-])CC2)C=C1	REAL300004437146	1	53	0.0	-40.51	391.75	8.16	-32.35
CC(CC(=O)NC1=CC=C(N2CC[NH+](CC(=O)[O-])CC2)C=C1)C1CCCO1	REAL300004437147	1	56	0.0	-35.88	411.99	7.61	-28.27
O=C([O-])C[NH+]1CCN(C2=CC=C(NC(=O)C3CC4=C(Cl)C=CC=C43)C=C2)CC1	REAL300004437148	1	50	0.0	-38.55	403.98	10.02	-28.53
CC(CC(=O)NC1=CC=C(N2CC[NH+](CC(=O)[O-])CC2)C=C1)C1=CC=CO1	REAL300004437149	1	52	0.0	-37.13	400.55	8.45	-28.68
O=C([O-])C[NH+]1CCN(C2=CC=C(NC(=O)CC(C3CCC3)C3CCC3)C=C2)CC1	REAL300004437150	1	62	0.0	-35.45	446.18	11.15	-24.30
CCCC(OCC)C(=O)NC1=CC=C(N2CC[NH+](CC(=O)[O-])CC2)C=C1	REAL300004437151	1	55	0.0	-38.92	415.02	8.41	-30.51
COC1CC(C(=O)NC2=CC=C(N3CC[NH+](CC(=O)[O-])CC3)C=C2)C1	REAL300004437152	1	50	0.0	-42.17	381.89	6.23	-35.94
O=C([O-])C[NH+]1CCN(C2=CC=C(NC(=O)C3C4CC5=CC=CC=C5C43)C=C2)CC1	REAL300004437153	1	54	0.0	-38.32	408.24	10.73	-27.59
CCOC(C(=O)NC1=CC=C(N2CC[NH+](CC(=O)[O-])CC2)C=C1)C1CC1	REAL300004437154	1	53	0.0	-39.72	403.45	8.46	-31.26
CC1=CCC(C)(C(=O)NC2=CC=C(N3CC[NH+](CC(=O)[O-])CC3)C=C2)CC1	REAL300004437155	1	56	0.0	-36.68	411.61	9.39	-27.29
CC(C)(C)O[C@@H]1C[C@H]1C(=O)NC1=CC=C(N2CC[NH+](CC(=O)[O-])CC2)C=C1	REAL300004437156	1	56	0.0	-36.56	423.62	7.84	-28.72
O=C([O-])C[NH+]1CCN(C2=CC=C(NC(=O)C3=CN(C4CC4)N=C3)C=C2)CC1	REAL300004437157	1	50	0.0	-41.62	392.06	7.57	-34.05
COC1=CC=C(C=CC(=O)NC2=CC=C(N3CC[NH+](CC(=O)[O-])CC3)C=C2)C=C1	REAL300004437158	1	54	0.0	-41.80	421.31	8.78	-33.02
O=C([O-])C[NH+]1CCN(C2=CC=C(NC(=O)C3=C4CCCCN4C=C3)C=C2)CC1	REAL300004437159	1	54	0.0	-41.27	406.35	9.51	-31.76
O=C([O-])C[NH+]1CCN(C2=CC=C(NC(=O)C3CCC4C(C3)C4(F)F)C=C2)CC1	REAL300004437160	1	53	0.0	-39.85	399.34	9.24	-30.61
CC(F)(F)C1(C(=O)NC2=CC=C(N3CC[NH+](CC(=O)[O-])CC3)C=C2)CC1	REAL300004437161	1	49	0.0	-36.68	382.38	8.17	-28.51
O=C([O-])C[NH+]1CCN(C2=CC=C(NC(=O)C3=CN(C4CC4)N=N3)C=C2)CC1	REAL300004437162	1	49	0.0	-40.03	388.26	6.12	-33.91
O=C([O-])C[NH+]1CCN(C2=CC=C(NC(=O)COCC(F)F)C=C2)CC1	REAL300004437163	1	46	0.0	-45.17	369.57	6.53	-38.64
O=C([O-])C[NH+]1CCN(C2=CC=C(NC(=O)C3=NOC4=C3COCC4)C=C2)CC1	REAL300004437164	1	50	0.0	-39.62	389.16	5.89	-33.73
CCCC1CCCC1C(=O)NC1=CC=C(N2CC[NH+](CC(=O)[O-])CC2)C=C1	REAL300004437165	1	58	0.0	-35.96	428.63	9.92	-26.04
O=C([O-])C[NH+]1CCN(C2=CC=C(NC(=O)C3=C(Cl)SC=C3)C=C2)CC1	REAL300004437166	1	43	0.0	-41.61	362.40	7.81	-33.80
CC1=NC=CN=C1C(=O)NC1=CC=C(N2CC[NH+](CC(=O)[O-])CC2)C=C1	REAL300004437167	1	47	0.0	-39.62	365.72	5.36	-34.26
CSC1=CC(C)=C(C(=O)NC2=CC=C(N3CC[NH+](CC(=O)[O-])CC3)C=C2)O1	REAL300004437168	1	50	0.0	-38.27	402.69	8.15	-30.12
O=C([O-])C[NH+]1CCN(C2=CC=C(NC(=O)C3=C4C=CSC4=CN=C3)C=C2)CC1	REAL300004437169	1	48	0.0	-40.60	385.28	7.81	-32.79
O=C([O-])C[NH+]1CCN(C2=CC=C(NC(=O)CC3=CSC=N3)C=C2)CC1	REAL300004437170	1	45	0.0	-40.61	365.48	6.14	-34.47
CCOC1(C(=O)NC2=CC=C(N3CC[NH+](CC(=O)[O-])CC3)C=C2)CCOCC1	REAL300004437171	1	57	0.0	-36.49	418.67	6.36	-30.13
CC1=CC(C)=CC(CC(=O)NC2=CC=C(N3CC[NH+](CC(=O)[O-])CC3)C=C2)=C1	REAL300004437172	1	55	0.0	-38.42	424.81	10.28	-28.14
O=C([O-])C[NH+]1CCN(C2=CC=C(NC(=O)C3C4CCCCCCC43)C=C2)CC1	REAL300004437173	1	59	0.0	-35.44	415.17	9.96	-25.48
O=C([O-])C[NH+]1CCN(C2=CC=C(NC(=O)C3=CC4=NN=NN4C=C3)C=C2)CC1	REAL300004437174	1	47	0.0	-49.88	373.84	6.42	-43.46
O=C([O-])C[NH+]1CCN(C2=CC=C(NC(=O)C3CCC(C4CC4)CC3)C=C2)CC1	REAL300004437175	1	59	0.0	-36.01	427.11	10.43	-25.58
O=C([O-])C[NH+]1CCN(C2=CC=C(NC(=O)C3=C4SC=CC4=NC=N3)C=C2)CC1	REAL300004437176	1	47	0.0	-39.84	384.30	7.64	-32.20
CN1N=CC(Cl)=C1C(=O)NC1=CC=C(N2CC[NH+](CC(=O)[O-])CC2)C=C1	REAL300004437177	1	46	0.0	-39.71	379.63	6.45	-33.26
CC1=CC(F)=C(C(=O)NC2=CC=C(N3CC[NH+](CC(=O)[O-])CC3)C=C2)C(F)=C1	REAL300004437178	1	49	0.0	-42.12	395.04	8.91	-33.21
COCC(OC)C(=O)NC1=CC=C(N2CC[NH+](CC(=O)[O-])CC2)C=C1	REAL300004437179	1	50	0.0	-39.59	387.85	5.24	-34.35
O=C([O-])C[NH+]1CCN(C2=CC=C(NC(=O)C=CC3=CC=CS3)C=C2)CC1	REAL300004437180	1	47	0.0	-39.18	382.13	8.58	-30.60
O=C([O-])C[NH+]1CCN(C2=CC=C(NC(=O)C3CCCC4(CC4)C3)C=C2)CC1	REAL300004437181	1	56	0.0	-39.14	414.80	9.82	-29.32
COC1=CC=CC(C(=O)NC2=CC=C(N3CC[NH+](CC(=O)[O-])CC3)C=C2)=C1C	REAL300004437182	1	53	0.0	-41.87	401.44	8.35	-33.52
O=C([O-])C[NH+]1CCN(C2=CC=C(NC(=O)C3CC4(CC4)C3)C=C2)CC1	REAL300004437183	1	50	0.0	-36.26	381.08	8.65	-27.61
CN1C=C(CCC(=O)NC2=CC=C(N3CC[NH+](CC(=O)[O-])CC3)C=C2)N=N1	REAL300004437184	1	51	0.0	-42.44	400.18	6.24	-36.20
CCOCCOCCCC(=O)NC1=CC=C(N2CC[NH+](CC(=O)[O-])CC2)C=C1	REAL300004437185	1	59	0.0	-41.19	454.48	7.01	-34.18
CCCN1N=CC=C1C(=O)NC1=CC=C(N2CC[NH+](CC(=O)[O-])CC2)C=C1	REAL300004437186	1	52	0.0	-40.24	401.08	7.62	-32.62
O=C([O-])C[NH+]1CCN(C2=CC=C(NC(=O)[C@H]3C[C@H]4C[C@H]4C3)C=C2)CC1	REAL300004437187	1	50	0.0	-36.63	376.69	8.63	-28.00
O=C([O-])C[NH+]1CCN(C2=CC=C(NC(=O)C3CCC4(CC4)CC3)C=C2)CC1	REAL300004437188	1	56	0.0	-36.19	414.30	9.81	-26.38
O=C([O-])C[NH+]1CCN(C2=CC=C(NC(=O)C3CCC4=CC(F)=CC=C43)C=C2)CC1	REAL300004437189	1	53	0.0	-37.87	409.89	10.11	-27.76
CC1=CC=CC=C1COCC(=O)NC1=CC=C(N2CC[NH+](CC(=O)[O-])CC2)C=C1	REAL300004437190	1	56	0.0	-41.39	432.63	9.96	-31.43
CC1=CC=CC(COCC(=O)NC2=CC=C(N3CC[NH+](CC(=O)[O-])CC3)C=C2)=C1	REAL300004437191	1	56	0.0	-41.39	437.87	9.94	-31.45
CC1=CC=C(COCC(=O)NC2=CC=C(N3CC[NH+](CC(=O)[O-])CC3)C=C2)C=C1	REAL300004437192	1	56	0.0	-41.36	437.87	9.95	-31.41
CC(C)C1=CC=CC(C(=O)NC2=CC=C(N3CC[NH+](CC(=O)[O-])CC3)C=C2)=C1	REAL300004437193	1	55	0.0	-40.77	417.55	10.18	-30.59
CCOC1(C(=O)NC2=CC=C(N3CC[NH+](CC(=O)[O-])CC3)C=C2)CCC1	REAL300004437194	1	53	0.0	-36.95	398.18	7.16	-29.79
CCN1N=CC(Cl)=C1C(=O)NC1=CC=C(N2CC[NH+](CC(=O)[O-])CC2)C=C1	REAL300004437195	1	49	0.0	-40.05	401.67	7.31	-32.74
CCCCC(C(=O)NC1=CC=C(N2CC[NH+](CC(=O)[O-])CC2)C=C1)C(C)C	REAL300004437196	1	60	0.0	-38.32	434.19	10.26	-28.06
CC(=CC(=O)NC1=CC=C(N2CC[NH+](CC(=O)[O-])CC2)C=C1)C1=CC=CS1	REAL300004437197	1	50	0.0	-37.55	400.58	9.34	-28.21
COCC1(C(=O)NC2=CC=C(N3CC[NH+](CC(=O)[O-])CC3)C=C2)CCCCC1	REAL300004437198	1	59	0.0	-35.15	424.92	8.54	-26.61
COC(C(=O)NC1=CC=C(N2CC[NH+](CC(=O)[O-])CC2)C=C1)C1CC1	REAL300004437200	1	50	0.0	-39.03	386.61	7.52	-31.51
CCC1CCC(C(=O)NC2=CC=C(N3CC[NH+](CC(=O)[O-])CC3)C=C2)O1	REAL300004437201	1	53	0.0	-40.40	400.25	8.02	-32.38
CC1OCCCC1C(=O)NC1=CC=C(N2CC[NH+](CC(=O)[O-])CC2)C=C1	REAL300004437202	1	53	0.0	-37.96	387.63	7.56	-30.40
COC1CCCC(CC(=O)NC2=CC=C(N3CC[NH+](CC(=O)[O-])CC3)C=C2)C1	REAL300004437203	1	59	0.0	-36.58	434.28	8.23	-28.35
O=C([O-])C[NH+]1CCN(C2=CC=C(NC(=O)CC3CC(F)(F)C3)C=C2)CC1	REAL300004437204	1	49	0.0	-39.53	383.14	8.20	-31.33
CC1CC(C(=O)NC2=CC=C(N3CC[NH+](CC(=O)[O-])CC3)C=C2)CO1	REAL300004437205	1	50	0.0	-37.45	376.62	6.07	-31.38
CCC(C)C(OC)C(=O)NC1=CC=C(N2CC[NH+](CC(=O)[O-])CC2)C=C1	REAL300004437206	1	55	0.0	-41.29	411.85	8.04	-33.25
O=C([O-])C[NH+]1CCN(C2=CC=C(NC(=O)CC3=CC=CC(C4CC4)=C3)C=C2)CC1	REAL300004437207	1	56	0.0	-38.28	431.21	11.06	-27.22
COC(C(=O)NC1=CC=C(N2CC[NH+](CC(=O)[O-])CC2)C=C1)C1CCC1	REAL300004437208	1	53	0.0	-38.60	400.15	8.20	-30.40
CCOC1CC(C(=O)NC2=CC=C(N3CC[NH+](CC(=O)[O-])CC3)C=C2)C1	REAL300004437209	1	53	0.0	-36.73	403.93	7.22	-29.51
O=C([O-])C[NH+]1CCN(C2=CC=C(NC(=O)C(C3CCC3)C3CCC3)C=C2)CC1	REAL300004437210	1	59	0.0	-36.05	427.54	10.69	-25.36
O=C([O-])C[NH+]1CCN(C2=CC=C(NC(=O)[C@@H]3C[C@H]4CC[C@@H]3O4)C=C2)CC1	REAL300004437211	1	51	0.0	-40.13	380.35	6.43	-33.70
CC1CCN2C=C(C(=O)NC3=CC=C(N4CC[NH+](CC(=O)[O-])CC4)C=C3)N=C2C1	REAL300004437212	1	56	0.0	-40.78	425.54	9.05	-31.73
O=C([O-])C[NH+]1CCN(C2=CC=C(NC(=O)[C@@H]3C[C@H]3C3CCOCC3)C=C2)CC1	REAL300004437213	1	57	0.0	-38.40	427.42	8.26	-30.14
CCC(CC(=O)NC1=CC=C(N2CC[NH+](CC(=O)[O-])CC2)C=C1)C(C)(C)C	REAL300004437214	1	60	0.0	-35.20	424.02	9.35	-25.85
CCC1=CC=C(F)C=C1C(=O)NC1=CC=C(N2CC[NH+](CC(=O)[O-])CC2)C=C1	REAL300004437215	1	52	0.0	-37.53	398.11	9.75	-27.78
COCC1=C(C(=O)NC2=CC=C(N3CC[NH+](CC(=O)[O-])CC3)C=C2)C=CS1	REAL300004437216	1	50	0.0	-41.13	399.26	7.04	-34.09
CN1C=CC2=CC=C(C(=O)NC3=CC=C(N4CC[NH+](CC(=O)[O-])CC4)C=C3)C=C21	REAL300004437217	1	53	0.0	-42.85	411.05	10.03	-32.82
CNC1=NC(C)=CC(C(=O)NC2=CC=C(N3CC[NH+](CC(=O)[O-])CC3)C=C2)=N1	REAL300004437218	1	52	0.0	-39.63	408.41	7.46	-32.17
CN1C=C(C(=O)NC2=CC=C(N3CC[NH+](CC(=O)[O-])CC3)C=C2)N=N1	REAL300004437219	1	45	0.0	-40.96	358.45	4.59	-36.37
O=C([O-])C[NH+]1CCN(C2=CC=C(NC(=O)CC3CCC(F)(F)CC3)C=C2)CC1	REAL300004437220	1	55	0.0	-38.06	412.69	9.38	-28.68
CC1=CC=CC([C@@H]2C[C@H]2C(=O)NC2=CC=C(N3CC[NH+](CC(=O)[O-])CC3)C=C2)=C1	REAL300004437221	1	56	0.0	-37.62	431.56	11.01	-26.61
O=C([O-])C[NH+]1CCN(C2=CC=C(NC(=O)C3=C(C(F)F)N=CO3)C=C2)CC1	REAL300004437222	1	45	0.0	-44.00	365.94	3.87	-40.13
O=C([O-])C[NH+]1CCN(C2=CC=C(NC(=O)C3=CC=C(C(F)F)O3)C=C2)CC1	REAL300004437223	1	46	0.0	-39.74	375.93	7.39	-32.35
CCOC(C(=O)NC1=CC=C(N2CC[NH+](CC(=O)[O-])CC2)C=C1)C(C)C	REAL300004437224	1	55	0.0	-41.54	414.75	8.34	-33.20
CC1=CN2C=C(C(=O)NC3=CC=C(N4CC[NH+](CC(=O)[O-])CC4)C=C3)N=C2C=C1	REAL300004437225	1	52	0.0	-41.56	408.77	9.42	-32.14
O=C([O-])C[NH+]1CCN(C2=CC=C(NC(=O)C3=CC=NN3CC3CCC3)C=C2)CC1	REAL300004437226	1	56	0.0	-39.06	424.91	8.94	-30.12
CC1=CC(C)=C(C(=O)NC2=CC=C(N3CC[NH+](CC(=O)[O-])CC3)C=C2)S1	REAL300004437227	1	49	0.0	-38.79	388.26	8.75	-30.04
O=C([O-])C[NH+]1CCN(C2=CC=C(NC(=O)C34CC3CCCC4)C=C2)CC1	REAL300004437228	1	53	0.0	-36.73	389.85	9.06	-27.67
O=C([O-])C[NH+]1CCN(C2=CC=C(NC(=O)C3(C(F)F)CCC3)C=C2)CC1	REAL300004437229	1	49	0.0	-38.07	375.72	8.17	-29.90
CC(C)(C(=O)NC1=CC=C(N2CC[NH+](CC(=O)[O-])CC2)C=C1)C1CCCCO1	REAL300004437230	1	59	0.0	-41.44	425.73	8.97	-32.47
CC(=CC1CCC(C)CC1)C(=O)NC1=CC=C(N2CC[NH+](CC(=O)[O-])CC2)C=C1	REAL300004437231	1	62	0.0	-39.16	446.90	10.91	-28.25
CN1N=C(C(=O)NC2=CC=C(N3CC[NH+](CC(=O)[O-])CC3)C=C2)C2=CC=CC=C21	REAL300004437232	1	52	0.0	-42.68	408.59	8.26	-34.42
CC1OC(C)C(C(=O)NC2=CC=C(N3CC[NH+](CC(=O)[O-])CC3)C=C2)C1C	REAL300004437233	1	56	0.0	-38.06	402.28	7.25	-30.81
O=C([O-])C[NH+]1CCN(C2=CC=C(NC(=O)[C@]34CCC[C@H]3OCC4)C=C2)CC1	REAL300004437234	1	54	0.0	-38.37	399.25	7.11	-31.26
O=C([O-])C[NH+]1CCN(C2=CC=C(NC(=O)C3=COC(C(F)F)=C3)C=C2)CC1	REAL300004437235	1	46	0.0	-45.91	375.82	7.38	-38.53
O=C([O-])C[NH+]1CCN(C2=CC=C(NC(=O)C3CC(C4CC4)C3)C=C2)CC1	REAL300004437236	1	53	0.0	-37.51	401.36	9.43	-28.08
CSCCCCCCC(=O)NC1=CC=C(N2CC[NH+](CC(=O)[O-])CC2)C=C1	REAL300004437237	1	58	0.0	-37.77	452.70	10.32	-27.45
CCOC(C)(C)C(=O)NC1=CC=C(N2CC[NH+](CC(=O)[O-])CC2)C=C1	REAL300004437238	1	52	0.0	-39.75	388.33	7.35	-32.40
O=C([O-])C[NH+]1CCN(C2=CC=C(NC(=O)[C@@H]3C[C@H]3C3=CSC=C3)C=C2)CC1	REAL300004437239	1	50	0.0	-39.73	400.37	9.27	-30.46
CC1C(C(=O)NC2=CC=C(N3CC[NH+](CC(=O)[O-])CC3)C=C2)C1C1CC1	REAL300004437240	1	53	0.0	-34.66	399.10	9.60	-25.06
O=C([O-])C[NH+]1CCN(C2=CC=C(NC(=O)C3CCCC34CC4)C=C2)CC1	REAL300004437241	1	53	0.0	-36.22	395.61	9.05	-27.17
O=C([O-])C[NH+]1CCN(C2=CC=C(NC(=O)CC3CC4=CC=CC=C4O3)C=C2)CC1	REAL300004437242	1	54	0.0	-41.76	416.93	9.09	-32.67
CC1(C(=O)NC2=CC=C(N3CC[NH+](CC(=O)[O-])CC3)C=C2)CC2CCC1C2	REAL300004437243	1	56	0.0	-36.14	401.69	9.23	-26.91
CC1(C(=O)NC2=CC=C(N3CC[NH+](CC(=O)[O-])CC3)C=C2)CCC(F)(F)CC1	REAL300004437244	1	55	0.0	-37.14	406.68	9.02	-28.12
COCCN1C=C(C(=O)NC2=CC=C(N3CC[NH+](CC(=O)[O-])CC3)C=C2)C=N1	REAL300004437245	1	53	0.0	-41.62	417.61	5.96	-35.66
COC1=CC(C)=CC(C(=O)NC2=CC=C(N3CC[NH+](CC(=O)[O-])CC3)C=C2)=C1C	REAL300004437246	1	56	0.0	-39.17	422.54	9.01	-30.16
O=C([O-])C[NH+]1CCN(C2=CC=C(NC(=O)C3=CC=CN=N3)C=C2)CC1	REAL300004437247	1	44	0.0	-40.34	349.64	5.43	-34.91
O=C([O-])C[NH+]1CCN(C2=CC=C(NC(=O)CC3(C4=CC=CC=C4)CC3)C=C2)CC1	REAL300004437248	1	56	0.0	-40.48	425.57	10.75	-29.73
CC1CC(C(=O)NC2=CC=C(N3CC[NH+](CC(=O)[O-])CC3)C=C2)C(C)O1	REAL300004437249	1	53	0.0	-37.56	399.00	6.87	-30.69
O=C([O-])C[NH+]1CCN(C2=CC=C(NC(=O)C3CC4CC3C3CC34)C=C2)CC1	REAL300004437250	1	54	0.0	-38.87	394.68	9.43	-29.44
O=C([O-])C[NH+]1CCN(C2=CC=C(NC(=O)C3CC4=CC=C(Cl)C=C43)C=C2)CC1	REAL300004437251	1	50	0.0	-40.07	403.64	10.06	-30.01
CCN1C=C(C(=O)NC2=CC=C(N3CC[NH+](CC(=O)[O-])CC3)C=C2)C(C)=N1	REAL300004437252	1	52	0.0	-44.95	402.04	7.50	-37.45
O=C([O-])C[NH+]1CCN(C2=CC=C(NC(=O)C3=CN=CC(C(F)F)=C3)C=C2)CC1	REAL300004437253	1	48	0.0	-44.19	386.30	7.43	-36.76
O=C([O-])C[NH+]1CCN(C2=CC=C(NC(=O)CN3C=CC=CC3=O)C=C2)CC1	REAL300004437254	1	49	0.0	-47.84	386.16	7.58	-40.26
O=C([O-])C[NH+]1CCN(C2=CC=C(NC(=O)C3=C4C=NNC4=CC=C3)C=C2)CC1	REAL300004437255	1	49	0.0	-44.23	381.07	6.86	-37.37
O=C([O-])C[NH+]1CCN(C2=CC=C(NC(=O)CN3CCCCC3=O)C=C2)CC1	REAL300004437256	1	53	0.0	-42.72	402.21	7.29	-35.43
O=C([O-])C[NH+]1CCN(C2=CC=C(NC(=O)CCN3C=C(Cl)C=N3)C=C2)CC1	REAL300004437257	1	49	0.0	-37.87	401.46	7.44	-30.43
CC1=C(C(=O)NC2=CC=C(N3CC[NH+](CC(=O)[O-])CC3)C=C2)C=CN1	REAL300004437258	1	47	0.0	-40.80	362.85	6.71	-34.09
O=C([O-])C[NH+]1CCN(C2=CC=C(NC(=O)C=C3CCC3)C=C2)CC1	REAL300004437259	1	47	0.0	-37.35	361.15	7.97	-29.38
CN1N=C(C(=O)NC2=CC=C(N3CC[NH+](CC(=O)[O-])CC3)C=C2)C=C1C1CC1	REAL300004437260	1	53	0.0	-41.66	413.29	8.06	-33.60
O=C([O-])C[NH+]1CCN(C2=CC=C(NC(=O)C3=CC=CC4=CC=CN=C43)C=C2)CC1	REAL300004437261	1	51	0.0	-48.16	396.47	9.09	-39.07
O=C([O-])C[NH+]1CCN(C2=CC=C(NC(=O)CCN3C=CC=N3)C=C2)CC1	REAL300004437262	1	49	0.0	-38.37	384.39	6.93	-31.44
O=C([O-])C[NH+]1CCN(C2=CC=C(NC(=O)CC3=CC=CN=C3)C=C2)CC1	REAL300004437263	1	48	0.0	-40.74	376.83	7.18	-33.56
O=C([O-])C[NH+]1CCN(C2=CC=C(NC(=O)CCC3=CC=NC=C3)C=C2)CC1	REAL300004437264	1	51	0.0	-38.76	398.27	8.00	-30.76
O=C([O-])C[NH+]1CCN(C2=CC=C(NC(=O)C3=CC=CC4=CN=CC=C43)C=C2)CC1	REAL300004437265	1	51	0.0	-44.97	393.26	8.76	-36.21
CN1C=C(CC(=O)NC2=CC=C(N3CC[NH+](CC(=O)[O-])CC3)C=C2)C=N1	REAL300004437266	1	49	0.0	-42.21	384.80	6.75	-35.46
CN(C)C1=CC(C(=O)NC2=CC=C(N3CC[NH+](CC(=O)[O-])CC3)C=C2)=CC=N1	REAL300004437267	1	53	0.0	-42.33	406.92	8.01	-34.32
O=C([O-])C[NH+]1CCN(C2=CC=C(NC(=O)CC3=CC=CN=C3)C=C2)CC1	REAL300004437268	1	48	0.0	-40.74	376.83	7.18	-33.56
CN1C=NC(C(=O)NC2=CC=C(N3CC[NH+](CC(=O)[O-])CC3)C=C2)=C1	REAL300004437269	1	46	0.0	-41.97	362.99	7.50	-34.47
CN1C=NC=C1C(=O)NC1=CC=C(N2CC[NH+](CC(=O)[O-])CC2)C=C1	REAL300004437270	1	46	0.0	-40.94	357.03	7.43	-33.51
CC1=NC(C(=O)NC2=CC=C(N3CC[NH+](CC(=O)[O-])CC3)C=C2)=CN1	REAL300004437271	1	46	0.0	-41.26	362.28	5.65	-35.61
CN1C=NC2=CC(C(=O)NC3=CC=C(N4CC[NH+](CC(=O)[O-])CC4)C=C3)=CC=C21	REAL300004437272	1	52	0.0	-45.74	405.68	9.61	-36.13
O=C([O-])C[NH+]1CCN(C2=CC=C(NC(=O)CCC3=CC=NC=N3)C=C2)CC1	REAL300004437273	1	50	0.0	-38.68	392.56	7.79	-30.89
CN1N=CC=C1COCC(=O)NC1=CC=C(N2CC[NH+](CC(=O)[O-])CC2)C=C1	REAL300004437274	1	53	0.0	-45.61	417.30	6.95	-38.66
O=C([O-])C[NH+]1CCN(C2=CC=C(NC(=O)CCC3=CC=CC=N3)C=C2)CC1	REAL300004437275	1	51	0.0	-37.83	397.58	7.99	-29.84
CC1=CC(=O)N(CC(=O)NC2=CC=C(N3CC[NH+](CC(=O)[O-])CC3)C=C2)C=C1	REAL300004437276	1	52	0.0	-47.87	407.61	8.24	-39.63
O=C([O-])C[NH+]1CCN(C2=CC=C(NC(=O)CC3=CC4=NNC=C4C=C3)C=C2)CC1	REAL300004437277	1	52	0.0	-45.20	408.25	7.67	-37.53
CC(C)CN1C=C(C(=O)NC2=CC=C(N3CC[NH+](CC(=O)[O-])CC3)C=C2)C=N1	REAL300004437278	1	55	0.0	-41.02	425.24	8.43	-32.59
O=C([O-])CN1CCN(C2=CC=C(NC(=O)C3CC[NH+](C4CC4)CC3)C=C2)CC1	REAL300004437279	0	58	0.0	-76.97	424.96	7.35	-69.62
CC(C)(C(=O)NC1=CC=C(N2CC[NH+](CC(=O)[O-])CC2)C=C1)C1=CC=CN=C1	REAL300004437280	1	54	0.0	-40.24	408.21	8.03	-32.21
O=C([O-])C[NH+]1CCN(C2=CC=C(NC(=O)C3=CC=NC4=CC=NC=C43)C=C2)CC1	REAL300004437281	1	50	0.0	-45.54	388.72	6.86	-38.68
O=C([O-])C[NH+]1CCN(C2=CC=C(NC(=O)C3=C(C4CC4)N=CO3)C=C2)CC1	REAL300004437282	1	49	0.0	-40.86	385.92	5.25	-35.61
COC1=NSC(C(=O)NC2=CC=C(N3CC[NH+](CC(=O)[O-])CC3)C=C2)=C1	REAL300004437283	1	46	0.0	-39.17	377.92	4.12	-35.05
CCOC(C(=O)NC1=CC=C(N2CC[NH+](CC(=O)[O-])CC2)C=C1)C1CCOC1	REAL300004437284	1	57	0.0	-40.53	422.83	6.98	-33.55
CC(C(=O)NC1=CC=C(N2CC[NH+](CC(=O)[O-])CC2)C=C1)C(C)C(C)(C)C	REAL300004437285	1	60	0.0	-35.86	418.81	9.15	-26.71
CCC1CCCCC1C(=O)NC1=CC=C(N2CC[NH+](CC(=O)[O-])CC2)C=C1	REAL300004437286	1	58	0.0	-38.26	417.74	9.72	-28.54
CCOC1CC2(CC2C(=O)NC2=CC=C(N3CC[NH+](CC(=O)[O-])CC3)C=C2)C1	REAL300004437287	1	57	0.0	-37.02	435.06	8.64	-28.38
O=C([O-])C[NH+]1CCN(C2=CC=C(NC(=O)C3=CN(C(F)F)N=C3)C=C2)CC1	REAL300004437288	1	46	0.0	-43.07	375.00	6.17	-36.90
CCCC1=CC=C(C(=O)NC2=CC=C(N3CC[NH+](CC(=O)[O-])CC3)C=C2)S1	REAL300004437289	1	52	0.0	-39.04	414.33	9.65	-29.39
CCOCCCCCC(=O)NC1=CC=C(N2CC[NH+](CC(=O)[O-])CC2)C=C1	REAL300004437290	1	58	0.0	-38.67	442.00	8.34	-30.33
CCN1C=C(C(=O)NC2=CC=C(N3CC[NH+](CC(=O)[O-])CC3)C=C2)C(C2CC2)=N1	REAL300004437291	1	56	0.0	-45.11	433.58	9.06	-36.05
CSC1=CC(C(=O)NC2=CC=C(N3CC[NH+](CC(=O)[O-])CC3)C=C2)=CO1	REAL300004437292	1	47	0.0	-43.94	385.21	7.48	-36.46
O=C([O-])C[NH+]1CCN(C2=CC=C(NC(=O)C3=CN=C4C=CC=CN34)C=C2)CC1	REAL300004437293	1	49	0.0	-43.43	382.62	8.60	-34.83
CCN1CCOCC1C(=O)NC1=CC=C(N2CC[NH+](CC(=O)[O-])CC2)C=C1	REAL300004437294	1	55	0.0	-37.38	402.78	4.15	-33.23
CC1=CC=C(C(=O)NC2=CC=C(N3CC[NH+](CC(=O)[O-])CC3)C=C2)C(C2CC2)=N1	REAL300004437295	1	55	0.0	-41.74	421.07	9.46	-32.28
O=C([O-])C[NH+]1CCN(C2=CC=C(NC(=O)C3=CN=C4CCCCN34)C=C2)CC1	REAL300004437296	1	53	0.0	-44.27	398.52	8.49	-35.78
O=C([O-])CN1CCN(C2=CC=C(NC(=O)C3CCC[N@@H+]3C3CC3)C=C2)CC1	REAL300004437297	0	55	0.0	-69.91	412.81	7.01	-62.90
O=C([O-])CN1CCN(C2=CC=C(NC(=O)C3CCC[N@H+]3C3CC3)C=C2)CC1	REAL300004437297	1	55	0.0	-72.41	406.45	6.41	-66.00
CCCC(C(=O)NC1=CC=C(N2CC[NH+](CC(=O)[O-])CC2)C=C1)C1=CC=CC=N1	REAL300004437298	1	57	0.0	-38.16	430.21	9.22	-28.94
CN1N=NC2=C(C(=O)NC3=CC=C(N4CC[NH+](CC(=O)[O-])CC4)C=C3)C=CN=C21	REAL300004437299	1	50	0.0	-53.56	395.10	6.11	-47.45
O=C([O-])C[NH+]1CCN(C2=CC=C(NC(=O)C3CCC4=CC=CN=C43)C=C2)CC1	REAL300004437300	1	52	0.0	-38.35	397.91	8.38	-29.97
CC1=[NH+]C=C2CCC(C(=O)NC3=CC=C(N4CCN(CC(=O)[O-])CC4)C=C3)CN21	REAL300004437301	1	56	0.0	-69.64	423.11	7.24	-62.40
O=C([O-])C[NH+]1CCN(C2=CC=C(NC(=O)C3=CN=C4CCCN34)C=C2)CC1	REAL300004437303	1	50	0.0	-46.01	383.34	7.81	-38.20
O=C([O-])C[NH+]1CCN(C2=CC=C(NC(=O)C3CCC34CCOCC4)C=C2)CC1	REAL300004437304	1	57	0.0	-36.41	409.61	7.70	-28.71
CCOC(C(=O)NC1=CC=C(N2CC[NH+](CC(=O)[O-])CC2)C=C1)C1CCCC1	REAL300004437305	1	59	0.0	-38.50	430.85	9.60	-28.90
CC1CC1C1CC1C(=O)NC1=CC=C(N2CC[NH+](CC(=O)[O-])CC2)C=C1	REAL300004437306	1	53	0.0	-36.61	401.32	9.46	-27.15
CCN1N=CC(C(=O)NC2=CC=C(N3CC[NH+](CC(=O)[O-])CC3)C=C2)=C1C	REAL300004437307	1	52	0.0	-40.99	399.77	7.39	-33.60
O=C([O-])C[NH+]1CCN(C2=CC=C(NC(=O)C3=CN(CC4CC4)N=C3)C=C2)CC1	REAL300004437308	1	53	0.0	-39.42	415.24	8.47	-30.95
O=C([O-])C[NH+]1CCN(C2=CC=C(NC(=O)[C@@H]3OC[C@@H]4CCC[C@@H]43)C=C2)CC1	REAL300004437309	1	54	0.0	-41.15	397.82	8.01	-33.14
O=C([O-])C[NH+]1CCN(C2=CC=C(NC(=O)C(=O)C3=CC=C(F)C=C3)C=C2)CC1	REAL300004437310	1	48	0.0	-34.89	384.51	8.18	-26.71
CC1=C(C(=O)NC2=CC=C(N3CC[NH+](CC(=O)[O-])CC3)C=C2)C=CN1C	REAL300004437311	1	50	0.0	-41.15	382.61	8.34	-32.81
CN1N=NC(C(=O)NC2=CC=C(N3CC[NH+](CC(=O)[O-])CC3)C=C2)=N1	REAL300004437312	1	44	0.0	-41.86	352.55	4.00	-37.86
O=C([O-])C[NH+]1CCN(C2=CC=C(NC(=O)C3=CN=C(C4CC4)O3)C=C2)CC1	REAL300004437313	1	49	0.0	-43.88	388.33	5.64	-38.24
N#CC1(C(=O)NC2=CC=C(N3CC[NH+](CC(=O)[O-])CC3)C=C2)CCOC1	REAL300004437314	1	48	0.0	-37.79	374.33	5.38	-32.41
CC1=NC=C(CC(=O)NC2=CC=C(N3CC[NH+](CC(=O)[O-])CC3)C=C2)O1	REAL300004437315	1	48	0.0	-43.17	379.40	4.56	-38.61
CCC1CCCC1(C)C(=O)NC1=CC=C(N2CC[NH+](CC(=O)[O-])CC2)C=C1	REAL300004437316	1	58	0.0	-36.27	417.06	9.54	-26.73
CC1=CC(C)=C(CC(=O)NC2=CC=C(N3CC[NH+](CC(=O)[O-])CC3)C=C2)S1	REAL300004437317	1	52	0.0	-38.14	413.27	9.46	-28.68
CCN1N=CC(C(=O)NC2=CC=C(N3CC[NH+](CC(=O)[O-])CC3)C=C2)=C1C1CC1	REAL300004437318	1	56	0.0	-40.39	428.11	8.75	-31.64
CC1=COC(C(=O)NC2=CC=C(N3CC[NH+](CC(=O)[O-])CC3)C=C2)=C1	REAL300004437319	1	46	0.0	-39.89	363.49	6.98	-32.91
O=C([O-])C[NH+]1CCN(C2=CC=C(NC(=O)C=CC3=CC=CC=C3F)C=C2)CC1	REAL300004437320	1	50	0.0	-43.73	397.40	9.52	-34.21
O=C([O-])C[NH+]1CCN(C2=CC=C(NC(=O)C=CC3=CC=C(F)C=C3)C=C2)CC1	REAL300004437321	1	50	0.0	-40.87	398.29	9.54	-31.33
CCCC(CC)C(=O)NC1=CC=C(N2CC[NH+](CC(=O)[O-])CC2)C=C1	REAL300004437322	1	54	0.0	-36.22	397.40	8.55	-27.67
O=C([O-])C[NH+]1CCN(C2=CC=C(NC(=O)C3C4(CC4)C34CC4)C=C2)CC1	REAL300004437323	1	51	0.0	-36.67	397.44	9.70	-26.97
CC(C)(C)C12CC(C(=O)NC3=CC=C(N4CC[NH+](CC(=O)[O-])CC4)C=C3)(C1)C2	REAL300004437324	1	59	0.0	-39.42	443.14	10.36	-29.06
O=C([O-])C[NH+]1CCN(C2=CC=C(NC(=O)C3=C(C(F)F)C=CS3)C=C2)CC1	REAL300004437325	1	46	0.0	-44.19	377.28	8.22	-35.97
CC1(C)CCC(CC(=O)NC2=CC=C(N3CC[NH+](CC(=O)[O-])CC3)C=C2)OC1	REAL300004437326	1	59	0.0	-41.02	432.61	8.91	-32.11
CC(C)(CC(=O)NC1=CC=C(N2CC[NH+](CC(=O)[O-])CC2)C=C1)CC(F)F	REAL300004437327	1	54	0.0	-37.28	399.74	8.57	-28.71
O=C([O-])C[NH+]1CCN(C2=CC=C(NC(=O)C3CCC=CCC3)C=C2)CC1	REAL300004437328	1	53	0.0	-36.95	388.47	8.99	-27.96
CC1=CC=C2NN=CC2=C1C(=O)NC1=CC=C(N2CC[NH+](CC(=O)[O-])CC2)C=C1	REAL300004437329	1	52	0.0	-42.25	407.01	7.27	-34.98
CC1(C(=O)NC2=CC=C(N3CC[NH+](CC(=O)[O-])CC3)C=C2)CC(F)(F)C1	REAL300004437330	1	49	0.0	-37.72	377.01	7.90	-29.82
CC(C)OC1(C(=O)NC2=CC=C(N3CC[NH+](CC(=O)[O-])CC3)C=C2)CCC1	REAL300004437331	1	56	0.0	-35.12	415.23	7.94	-27.18
O=C([O-])C[NH+]1CCN(C2=CC=C(NC(=O)C=CC3=CSC=C3)C=C2)CC1	REAL300004437332	1	47	0.0	-39.86	381.98	8.45	-31.41
CCC1=NN(C)C(C(=O)NC2=CC=C(N3CC[NH+](CC(=O)[O-])CC3)C=C2)=C1	REAL300004437333	1	52	0.0	-40.71	401.24	7.36	-33.35
CC1CCC(OCC(=O)NC2=CC=C(N3CC[NH+](CC(=O)[O-])CC3)C=C2)CC1	REAL300004437334	1	59	0.0	-39.30	437.21	9.57	-29.73
O=C([O-])C[NH+]1CCN(C2=CC=C(NC(=O)C[C@@H]3C[C@H]3C3CC3)C=C2)CC1	REAL300004437335	1	53	0.0	-39.89	406.23	9.79	-30.10
C=CC(C)(C)CC(=O)NC1=CC=C(N2CC[NH+](CC(=O)[O-])CC2)C=C1	REAL300004437336	1	52	0.0	-35.04	383.83	8.25	-26.79
O=C([O-])C[NH+]1CCN(C2=CC=C(NC(=O)COC3CC3)C=C2)CC1	REAL300004437337	1	47	0.0	-40.47	366.92	7.01	-33.46
CC1(C)COC(CCC(=O)NC2=CC=C(N3CC[NH+](CC(=O)[O-])CC3)C=C2)C1	REAL300004437338	1	59	0.0	-36.64	440.61	8.23	-28.41
C=C(C)[C@@H]1OCC[C@@H]1C(=O)NC1=CC=C(N2CC[NH+](CC(=O)[O-])CC2)C=C1	REAL300004437339	1	54	0.0	-43.10	403.59	7.57	-35.53
C[NH+](C)CC(=O)NC1=CC=C(N2CCN(CC(=O)[O-])CC2)C=C1	REAL300004437341	1	47	0.0	-75.76	355.27	4.51	-71.25
C[N@@H+]1CCCCC1C(=O)NC1=CC=C(N2CCN(CC(=O)[O-])CC2)C=C1	REAL300004437342	0	54	0.0	-73.38	388.44	5.96	-67.42
C[N@H+]1CCCCC1C(=O)NC1=CC=C(N2CCN(CC(=O)[O-])CC2)C=C1	REAL300004437342	1	54	0.0	-73.11	388.56	5.97	-67.14
CC(C(=O)NC1=CC=C(N2CCN(CC(=O)[O-])CC2)C=C1)N1CC[NH+](C)CC1	REAL300004437343	1	59	0.0	-74.25	428.93	4.36	-69.89
O=C([O-])C[NH+]1CCN(C2=CC=C(NC(=O)CN3CCOCC3)C=C2)CC1	REAL300004437344	1	52	0.0	-38.23	388.21	3.96	-34.27
O=C([O-])C[NH+]1CCN(C2=CC=C(NC(=O)C3=NC=CC=N3)C=C2)CC1	REAL300004437345	1	44	0.0	-44.33	350.19	5.77	-38.56
CC1COC(C(=O)NC2=CC=C(N3CC[NH+](CC(=O)[O-])CC3)C=C2)C1	REAL300004437346	1	50	0.0	-40.99	378.93	7.10	-33.89
O=C([O-])C[NH+]1CCN(C2=CC=C(NC(=O)[C@@H]3CCO[C@H]3C3CC3)C=C2)CC1	REAL300004437347	1	54	0.0	-41.18	405.58	7.80	-33.38
O=C([O-])C[NH+]1CCN(C2=CC=C(NC(=O)C3CC4CCC(C3)S4)C=C2)CC1	REAL300004437348	1	54	0.0	-39.52	397.88	9.13	-30.39
O=C([O-])C[NH+]1CCN(C2=CC=C(NC(=O)C3=CSC=C3C(F)F)C=C2)CC1	REAL300004437349	1	46	0.0	-45.46	376.58	8.16	-37.30
O=C([O-])C[NH+]1CCN(C2=CC=C(NC(=O)CCCCC3=CC=CC=C3)C=C2)CC1	REAL300004437350	1	58	0.0	-37.63	446.38	11.33	-26.30
COC1(C(=O)NC2=CC=C(N3CC[NH+](CC(=O)[O-])CC3)C=C2)CCCC1	REAL300004437351	1	53	0.0	-42.10	386.92	7.63	-34.47
CCC1=CC(C(=O)NC2=CC=C(N3CC[NH+](CC(=O)[O-])CC3)C=C2)=NO1	REAL300004437352	1	48	0.0	-38.68	379.50	7.16	-31.52
CC1(C)COC(CC(=O)NC2=CC=C(N3CC[NH+](CC(=O)[O-])CC3)C=C2)C1	REAL300004437353	1	56	0.0	-38.91	418.71	8.05	-30.86
CC1=CN2N=CC(C(=O)NC3=CC=C(N4CC[NH+](CC(=O)[O-])CC4)C=C3)=C2N=C1	REAL300004437354	1	51	0.0	-48.85	402.96	7.84	-41.01
O=C([O-])C[NH+]1CCN(C2=CC=C(NC(=O)CC3CCC4(CCC4)O3)C=C2)CC1	REAL300004437355	1	57	0.0	-39.48	426.16	8.96	-30.52
C=C1CCC(C(=O)NC2=CC=C(N3CC[NH+](CC(=O)[O-])CC3)C=C2)CC1	REAL300004437356	1	53	0.0	-36.52	395.31	8.95	-27.57
O=C([O-])C[NH+]1CCN(C2=CC=C(NC(=O)C3CCOC4(CCC4)C3)C=C2)CC1	REAL300004437357	1	57	0.0	-40.60	419.13	7.99	-32.61
O=C([O-])C[NH+]1CCN(C2=CC=C(NC(=O)C3CCC=CCCC3)C=C2)CC1	REAL300004437358	1	56	0.0	-35.85	401.44	9.37	-26.48
CCN1N=C(C2CC2)C=C1C(=O)NC1=CC=C(N2CC[NH+](CC(=O)[O-])CC2)C=C1	REAL300004437359	1	56	0.0	-39.86	431.20	8.97	-30.89
CN1N=C2CCCC2=C1C(=O)NC1=CC=C(N2CC[NH+](CC(=O)[O-])CC2)C=C1	REAL300004437360	1	53	0.0	-42.51	404.23	8.01	-34.50
CC(C(=O)NC1=CC=C(N2CC[NH+](CC(=O)[O-])CC2)C=C1)C1CCCO1	REAL300004437361	1	53	0.0	-42.69	393.97	7.67	-35.02
O=C([O-])C[NH+]1CCN(C2=CC=C(NC(=O)C3=CC4=CC=CC=C4N=C3)C=C2)CC1	REAL300004437362	1	51	0.0	-41.43	398.69	8.65	-32.78
O=C([O-])C[NH+]1CCN(C2=CC=C(NC(=O)C3CC4(C3)CC(F)(F)C4)C=C2)CC1	REAL300004437363	1	53	0.0	-37.89	410.81	9.30	-28.59
O=C([O-])C[NH+]1CCN(C2=CC=C(NC(=O)C3(C4CC4)CC3)C=C2)CC1	REAL300004437364	1	50	0.0	-36.53	373.91	8.95	-27.58
COC1(C(=O)NC2=CC=C(N3CC[NH+](CC(=O)[O-])CC3)C=C2)CCSC1	REAL300004437365	1	51	0.0	-39.37	387.99	6.86	-32.51
O=C([O-])C[NH+]1CCN(C2=CC=C(NC(=O)C3=CC=NN3C3CC3)C=C2)CC1	REAL300004437366	1	50	0.0	-40.62	389.14	7.68	-32.94
O=C([O-])C[NH+]1CCN(C2=CC=C(NC(=O)C3(C4CC4)CCC3)C=C2)CC1	REAL300004437367	1	53	0.0	-36.20	390.33	9.20	-27.00
O=C([O-])C[NH+]1CCN(C2=CC=C(NC(=O)C3(C4CCCCC4)CC3)C=C2)CC1	REAL300004437368	1	59	0.0	-36.51	427.29	10.54	-25.97
CC1CCC2=C(C1)C(C(=O)NC1=CC=C(N3CC[NH+](CC(=O)[O-])CC3)C=C1)=NN2	REAL300004437369	1	56	0.0	-40.65	422.32	7.73	-32.92
CN1N=C2CCCCC2=C1C(=O)NC1=CC=C(N2CC[NH+](CC(=O)[O-])CC2)C=C1	REAL300004437370	1	56	0.0	-40.81	425.99	8.37	-32.44
C[N@@H+]1CCCC[C@H]1C(=O)NC1=CC=C(N2CCN(CC(=O)[O-])CC2)C=C1	REAL300004437371	0	54	0.0	-71.55	397.16	6.10	-65.45
C[N@H+]1CCCC[C@H]1C(=O)NC1=CC=C(N2CCN(CC(=O)[O-])CC2)C=C1	REAL300004437371	1	54	0.0	-73.15	388.42	5.96	-67.19
C[C@@H]1CC=CC[C@H]1C(=O)NC1=CC=C(N2CC[NH+](CC(=O)[O-])CC2)C=C1	REAL300004437372	1	53	0.0	-36.10	392.96	9.19	-26.91
O=C([O-])C[NH+]1CCN(C2=CC=C(NC(=O)CC3CC3)C=C2)CC1	REAL300004437373	1	46	0.0	-39.89	352.64	7.53	-32.36
CCN1C=C(Cl)C=C1C(=O)NC1=CC=C(N2CC[NH+](CC(=O)[O-])CC2)C=C1	REAL300004437374	1	50	0.0	-38.50	400.66	9.12	-29.38
CC1(C(=O)NC2=CC=C(N3CC[NH+](CC(=O)[O-])CC3)C=C2)CCCS1(=O)=O	REAL300004437375	1	52	0.0	-47.80	399.98	5.75	-42.05
CC(=O)C1=CC=C(C(=O)NC2=CC=C(N3CC[NH+](CC(=O)[O-])CC3)C=C2)C=C1C	REAL300004437376	1	54	0.0	-42.44	414.43	9.35	-33.09
CCN1N=C(C(=O)NC2=CC=C(N3CC[NH+](CC(=O)[O-])CC3)C=C2)C=C1C1CC1	REAL300004437377	1	56	0.0	-41.29	435.07	8.92	-32.37
N#CC1(C(=O)NC2=CC=C(N3CC[NH+](CC(=O)[O-])CC3)C=C2)CC2CCC1C2	REAL300004437378	1	54	0.0	-36.97	403.47	8.67	-28.30
COC1=NC=C(C=CC(=O)NC2=CC=C(N3CC[NH+](CC(=O)[O-])CC3)C=C2)C=N1	REAL300004437379	1	52	0.0	-44.59	413.80	4.19	-40.40
N#CC1(C(=O)NC2=CC=C(N3CC[NH+](CC(=O)[O-])CC3)C=C2)CCC1	REAL300004437380	1	47	0.0	-37.30	367.73	7.41	-29.89
CC1=NNC2=C(C(=O)NC3=CC=C(N4CC[NH+](CC(=O)[O-])CC4)C=C3)C=CC=C12	REAL300004437381	1	52	0.0	-45.80	403.77	7.67	-38.13
CCOC1C(C)C1C(=O)NC1=CC=C(N2CC[NH+](CC(=O)[O-])CC2)C=C1	REAL300004437382	1	53	0.0	-35.61	407.62	7.47	-28.14
CC1=CC(C)=C(CC(=O)NC2=CC=C(N3CC[NH+](CC(=O)[O-])CC3)C=C2)C(=O)N1	REAL300004437383	1	55	0.0	-45.81	424.55	7.01	-38.80
O=C([O-])C[NH+]1CCN(C2=CC=C(NC(=O)C3=CC=C4NC=CC4=N3)C=C2)CC1	REAL300004437384	1	49	0.0	-42.37	385.62	6.57	-35.80
CCCCC1(C(=O)NC2=CC=C(N3CC[NH+](CC(=O)[O-])CC3)C=C2)CC1	REAL300004437385	1	55	0.0	-39.03	417.54	9.50	-29.53
O=C([O-])C[NH+]1CCN(C2=CC=C(NC(=O)[C@]34C[C@H]3CCC4)C=C2)CC1	REAL300004437386	1	50	0.0	-37.16	377.33	8.57	-28.59
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CC1CC[NH+](CC(=O)NC2=CC=C(N3CCN(CC(=O)[O-])CC3)C=C2)CC1	REAL300004437812	0	57	0.0	-76.33	418.40	6.98	-69.35
O=C([O-])C[NH+]1CCN(C2=CC=C(NC(=O)CC3=COC4=CC=CC=C34)C=C2)CC1	REAL300004437813	1	52	0.0	-41.81	409.91	9.32	-32.49
CCCC1=CC(C(=O)NC2=CC=C(N3CC[NH+](CC(=O)[O-])CC3)C=C2)=NO1	REAL300004437814	1	51	0.0	-38.33	401.00	7.93	-30.40
CC1=C(CCC(=O)NC2=CC=C(N3CC[NH+](CC(=O)[O-])CC3)C=C2)SC=N1	REAL300004437815	1	51	0.0	-38.30	407.36	7.50	-30.80
CC1=CC=CC(C)=C1NCC(=O)NC1=CC=C(N2CC[NH+](CC(=O)[O-])CC2)C=C1	REAL300004437816	1	57	0.0	-37.51	428.50	8.48	-29.03
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CC[N@@H+]1CCOC(C(=O)NC2=CC=C(N3CCN(CC(=O)[O-])CC3)C=C2)C1	REAL300004437818	1	55	0.0	-80.15	403.67	5.38	-74.77
CC[N@H+]1CCOC(C(=O)NC2=CC=C(N3CCN(CC(=O)[O-])CC3)C=C2)C1	REAL300004437818	1	55	0.0	-82.50	411.37	5.56	-76.94
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CC1=CC=C(C(=O)NC2=CC=C(N3CC[NH+](CC(=O)[O-])CC3)C=C2)C2=C1CCC2	REAL300004437826	1	56	0.0	-40.57	419.47	10.74	-29.83
CC1CC(C)CC(C(=O)NC2=CC=C(N3CC[NH+](CC(=O)[O-])CC3)C=C2)C1	REAL300004437827	1	58	0.0	-35.71	418.08	9.56	-26.15
CN(C)C1=CC=C(C(=O)NC2=CC=C(N3CC[NH+](CC(=O)[O-])CC3)C=C2)N=C1	REAL300004437828	1	53	0.0	-40.12	405.94	6.92	-33.20
CC1(C)CCC(C(=O)NC2=CC=C(N3CC[NH+](CC(=O)[O-])CC3)C=C2)CC1	REAL300004437829	1	58	0.0	-35.92	416.93	9.41	-26.51
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CC1(C)CCCC(O)(C(=O)NC2=CC=C(N3CC[NH+](CC(=O)[O-])CC3)C=C2)C1	REAL300004437833	1	59	0.0	-37.32	422.26	6.94	-30.38
O=C([O-])C[NH+]1CCN(C2=CC=C(NC(=O)C3=CC=NN3CC(F)F)C=C2)CC1	REAL300004437834	1	49	0.0	-41.96	389.71	7.10	-34.86
O=C([O-])C[NH+]1CCN(C2=CC=C(NC(=O)CC3=C4CCCCC4=NN3)C=C2)CC1	REAL300004437835	1	56	0.0	-42.11	424.62	7.66	-34.45
O=C([O-])C[NH+]1CCN(C2=CC=C(NC(=O)C3CCCC4=NNC=C43)C=C2)CC1	REAL300004437836	1	53	0.0	-42.82	396.17	7.15	-35.67
CC1=CN=CC=C1CC(=O)NC1=CC=C(N2CC[NH+](CC(=O)[O-])CC2)C=C1	REAL300004437837	1	51	0.0	-40.52	394.05	7.66	-32.86
O=C([O-])C[NH+]1CCN(C2=CC=C(NC(=O)C3CCCOCC3)C=C2)CC1	REAL300004437838	1	53	0.0	-37.71	385.25	6.62	-31.09
CN1C=NC2=CN=CC(C(=O)NC3=CC=C(N4CC[NH+](CC(=O)[O-])CC4)C=C3)=C21	REAL300004437839	1	51	0.0	-40.80	391.13	7.79	-33.01
C[N@@H+]1CCCC1CCC(=O)NC1=CC=C(N2CCN(CC(=O)[O-])CC2)C=C1	REAL300004437840	0	57	0.0	-78.15	422.93	6.99	-71.16
C[N@H+]1CCCC1CCC(=O)NC1=CC=C(N2CCN(CC(=O)[O-])CC2)C=C1	REAL300004437840	1	57	0.0	-74.35	417.26	6.55	-67.80
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O=C([O-])C[NH+]1CCN(C2=CC=C(NC(=O)C3=CN=C4COCCN34)C=C2)CC1	REAL300004437844	1	51	0.0	-44.30	389.30	6.09	-38.21
O=C([O-])C[NH+]1CCN(C2=CC=C(NC(=O)CC3=C4CCCCN4N=C3)C=C2)CC1	REAL300004437845	1	56	0.0	-42.21	425.73	8.35	-33.86
O=C([O-])C[NH+]1CCN(C2=CC=C(NC(=O)C=CC3=CC=CN3)C=C2)CC1	REAL300004437847	1	48	0.0	-41.62	377.00	7.39	-34.23
O=C([O-])CN1CCN(C2=CC=C(NC(=O)C34CCC[NH+](CCC3)C4)C=C2)CC1	REAL300004437848	0	58	0.0	-75.23	412.99	6.68	-68.55
O=C([O-])C[NH+]1CCN(C2=CC=C(NC(=O)C3=CN=C4CCCCCN34)C=C2)CC1	REAL300004437849	1	56	0.0	-40.56	413.26	8.68	-31.88
C[N@@H+]1CC(O)CC1(C)C(=O)NC1=CC=C(N2CCN(CC(=O)[O-])CC2)C=C1	REAL300004437850	1	55	0.0	-79.50	401.41	2.67	-76.83
C[N@H+]1CC(O)CC1(C)C(=O)NC1=CC=C(N2CCN(CC(=O)[O-])CC2)C=C1	REAL300004437850	1	55	0.0	-79.45	404.68	2.90	-76.55
O=C([O-])CN1CCN(C2=CC=C(NC(=O)C3CCC4CCCC[N@@H+]43)C=C2)CC1	REAL300004437851	0	58	0.0	-68.89	422.82	7.45	-61.44
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CC1CCC2=NC(C(=O)NC3=CC=C(N4CC[NH+](CC(=O)[O-])CC4)C=C3)=CN2C1	REAL300004437852	1	56	0.0	-40.65	425.26	9.04	-31.61
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C=CC(CC)CC(=O)NC1=CC=C(N2CC[NH+](CC(=O)[O-])CC2)C=C1	REAL300004437855	1	52	0.0	-35.80	392.86	8.55	-27.25
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CNS(=O)(=O)CC(=O)NC1=CC=C(N2CC[NH+](CC(=O)[O-])CC2)C=C1	REAL300004437857	1	47	0.0	-49.03	378.40	1.41	-47.62
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CC[NH+](CC)CC(=O)NC1=CC=C(N2CCN(CC(=O)[O-])CC2)C=C1	REAL300004437859	0	53	0.0	-73.77	386.75	5.59	-68.18
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CC(C)[NH+]1CCC(C(=O)NC2=CC=C(N3CCN(CC(=O)[O-])CC3)C=C2)CC1	REAL300004437861	0	60	0.0	-76.75	430.76	7.10	-69.65
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CC1=CC(=O)C(C(=O)NC2=CC=C(N3CC[NH+](CC(=O)[O-])CC3)C=C2)=CN1	REAL300004437863	1	49	0.0	-46.18	382.08	6.82	-39.36
O=C([O-])C[NH+]1CCN(C2=CC=C(NC(=O)C3=CC4=C(C=CS4)N3)C=C2)CC1	REAL300004437864	1	47	0.0	-41.79	381.25	7.27	-34.52
CN1N=C2C=CC=CC2=C1C(=O)NC1=CC=C(N2CC[NH+](CC(=O)[O-])CC2)C=C1	REAL300004437865	1	52	0.0	-40.47	409.54	8.13	-32.34
O=C([O-])C[NH+]1CCN(C2=CC=C(NC(=O)C3=C4SC=CC4=CC=C3)C=C2)CC1	REAL300004437866	1	49	0.0	-43.76	391.85	9.64	-34.12
CC1(C(=O)NC2=CC=C(N3CC[NH+](CC(=O)[O-])CC3)C=C2)CCCCO1	REAL300004437867	1	53	0.0	-35.37	388.74	7.03	-28.34
CC1=CC=C(O)C=C1C(=O)NC1=CC=C(N2CC[NH+](CC(=O)[O-])CC2)C=C1	REAL300004437868	1	50	0.0	-39.91	384.50	6.10	-33.81
CC1=NC2=C(C(=O)NC3=CC=C(N4CC[NH+](CC(=O)[O-])CC4)C=C3)C=CC=C2N1	REAL300004437869	1	52	0.0	-50.54	404.55	7.90	-42.64
O=C([O-])C[NH+]1CCN(C2=CC=C(NC(=O)C3=NC4=CC=NN4C=C3)C=C2)CC1	REAL300004437870	1	48	0.0	-40.38	381.98	7.26	-33.12
O=C([O-])C[NH+]1CCN(C2=CC=C(NC(=O)CCC3=CN=CC=N3)C=C2)CC1	REAL300004437871	1	50	0.0	-38.81	392.38	6.12	-32.69
O=C([O-])C[NH+]1CCN(C2=CC=C(NC(=O)CCCN3C=NC=N3)C=C2)CC1	REAL300004437872	1	51	0.0	-46.41	400.64	9.17	-37.24
O=C([O-])C[NH+]1CCN(C2=CC=C(NC(=O)C3=CC4=CC=NC=C4C=C3)C=C2)CC1	REAL300004437873	1	51	0.0	-43.42	398.35	8.77	-34.65
CN1CCC2=CC(C(=O)NC3=CC=C(N4CC[NH+](CC(=O)[O-])CC4)C=C3)=CC=C21	REAL300004437874	1	55	0.0	-41.28	418.09	8.13	-33.15
O=C([O-])C[NH+]1CCN(C2=CC=C(NC(=O)C(O)C3CCOCC3)C=C2)CC1	REAL300004437875	1	54	0.0	-40.52	401.34	5.05	-35.47
O=C([O-])C[NH+]1CCN(C2=CC=C(NC(=O)C3CCCC4CCCCC43)C=C2)CC1	REAL300004437876	1	62	0.0	-35.80	433.58	10.63	-25.17
C#CCC1(C(=O)NC2=CC=C(N3CC[NH+](CC(=O)[O-])CC3)C=C2)CCCCC1	REAL300004437877	1	57	0.0	-36.84	414.68	10.30	-26.54
CC(C)(C)C1CC(C(=O)NC2=CC=C(N3CC[NH+](CC(=O)[O-])CC3)C=C2)C1	REAL300004437878	1	58	0.0	-36.32	421.92	9.48	-26.84
COC1CCCCC1C(=O)NC1=CC=C(N2CC[NH+](CC(=O)[O-])CC2)C=C1	REAL300004437879	1	56	0.0	-40.15	411.67	8.57	-31.58
CC(C)(C)C1=NC=C(C(=O)NC2=CC=C(N3CC[NH+](CC(=O)[O-])CC3)C=C2)C=N1	REAL300004437880	1	56	0.0	-40.56	429.25	8.25	-32.31
CCOC1=CN=C(C(=O)NC2=CC=C(N3CC[NH+](CC(=O)[O-])CC3)C=C2)C=N1	REAL300004437881	1	51	0.0	-38.10	403.41	4.10	-34.00
CCN1N=C(C)C(C(=O)NC2=CC=C(N3CC[NH+](CC(=O)[O-])CC3)C=C2)=N1	REAL300004437882	1	51	0.0	-39.53	398.35	5.85	-33.68
COCC1=NC=C(C(=O)NC2=CC=C(N3CC[NH+](CC(=O)[O-])CC3)C=C2)S1	REAL300004437883	1	49	0.0	-41.64	400.13	5.19	-36.45
CC1=CC=C(CCC(=O)NC2=CC=C(N3CC[NH+](CC(=O)[O-])CC3)C=C2)S1	REAL300004437884	1	52	0.0	-39.38	415.23	9.66	-29.72
CC(C)(C)SCCCC(=O)NC1=CC=C(N2CC[NH+](CC(=O)[O-])CC2)C=C1	REAL300004437885	1	58	0.0	-38.88	444.54	9.97	-28.91
COC1CCC(CC(=O)NC2=CC=C(N3CC[NH+](CC(=O)[O-])CC3)C=C2)CC1	REAL300004437886	1	59	0.0	-36.81	431.94	8.38	-28.43
O=C([O-])C[NH+]1CCN(C2=CC=C(NC(=O)C[C@H]3CCCC[C@@H]3O)C=C2)CC1	REAL300004437887	1	56	0.0	-37.33	412.00	5.98	-31.35
CC1=C(C(=O)NC2=CC=C(N3CC[NH+](CC(=O)[O-])CC3)C=C2)N=CN1	REAL300004437888	1	46	0.0	-41.30	358.27	6.39	-34.91
CC1=NC(N)=NC(C)=C1C(=O)NC1=CC=C(N2CC[NH+](CC(=O)[O-])CC2)C=C1	REAL300004437889	1	52	0.0	-40.72	405.82	6.55	-34.17
O=C([O-])C[NH+]1CCN(C2=CC=C(NC(=O)C3(O)CCSCC3)C=C2)CC1	REAL300004437890	1	51	0.0	-39.24	389.32	5.45	-33.79
CC(C)C1=CC(C(=O)NC2=CC=C(N3CC[NH+](CC(=O)[O-])CC3)C=C2)=CC(=O)N1	REAL300004437891	1	55	0.0	-48.66	423.02	7.20	-41.46
CC(C)OC1=NC=CC=C1C(=O)NC1=CC=C(N2CC[NH+](CC(=O)[O-])CC2)C=C1	REAL300004437892	1	55	0.0	-45.44	424.39	8.01	-37.43
CC1=C(CO)C=C(C(=O)NC2=CC=C(N3CC[NH+](CC(=O)[O-])CC3)C=C2)O1	REAL300004437893	1	50	0.0	-43.37	394.85	4.49	-38.88
CC1=CC=CC2=C1OC(C(=O)NC1=CC=C(N3CC[NH+](CC(=O)[O-])CC3)C=C1)C2	REAL300004437894	1	54	0.0	-41.57	417.85	9.75	-31.82
O=C([O-])C[NH+]1CCN(C2=CC=C(NC(=O)C3=CC4=C(CCC4)N3)C=C2)CC1	REAL300004437895	1	51	0.0	-42.18	390.11	7.93	-34.25
CC(C)OC1=CC(C(=O)NC2=CC=C(N3CC[NH+](CC(=O)[O-])CC3)C=C2)=CC=N1	REAL300004437897	1	55	0.0	-43.43	426.46	6.87	-36.56
CC(C)C1=C(C(=O)NC2=CC=C(N3CC[NH+](CC(=O)[O-])CC3)C=C2)N=CS1	REAL300004437898	1	51	0.0	-38.69	402.41	7.43	-31.26
O=C([O-])C[NH+]1CCN(C2=CC=C(NC(=O)C=C3CCSCC3)C=C2)CC1	REAL300004437899	1	51	0.0	-39.05	393.86	8.85	-30.20
CC(C)N1C=C(C(=O)NC2=CC=C(N3CC[NH+](CC(=O)[O-])CC3)C=C2)C=N1	REAL300004437900	1	52	0.0	-41.19	402.58	7.42	-33.77
COC1(C(=O)NC2=CC=C(N3CC[NH+](CC(=O)[O-])CC3)C=C2)CCOCC1	REAL300004437901	1	54	0.0	-37.95	395.26	4.74	-33.21
O=C([O-])C[NH+]1CCN(C2=CC=C(NC(=O)C3CCC4=NNC=C4C3)C=C2)CC1	REAL300004437902	1	53	0.0	-40.76	400.88	7.03	-33.73
CCCC1=NC(C(=O)NC2=CC=C(N3CC[NH+](CC(=O)[O-])CC3)C=C2)=CO1	REAL300004437903	1	51	0.0	-38.74	401.36	5.15	-33.59
O=C([O-])C[NH+]1CCN(C2=CC=C(NC(=O)C3=CC=C(C4CC4)S3)C=C2)CC1	REAL300004437904	1	50	0.0	-37.11	400.91	9.61	-27.50
O=C([O-])C[NH+]1CCN(C2=CC=C(NC(=O)C3=CC=CC(C4CCC4)=C3)C=C2)CC1	REAL300004437905	1	56	0.0	-40.83	423.10	10.84	-29.99
O=C([O-])C[NH+]1CCN(C2=CC=C(NC(=O)C3=C4NC=CC=C4N=C3)C=C2)CC1	REAL300004437907	1	49	0.0	-47.72	384.24	6.48	-41.24
O=C([O-])C[NH+]1CCN(C2=CC=C(NC(=O)COC3=CSC=C3)C=C2)CC1	REAL300004437908	1	47	0.0	-40.12	381.73	7.74	-32.38
CCCC1=NC(C)=C(C(=O)NC2=CC=C(N3CC[NH+](CC(=O)[O-])CC3)C=C2)O1	REAL300004437909	1	54	0.0	-39.04	419.33	5.88	-33.16
O=C([O-])CN1CCN(C2=CC=C(NC(=O)C34CC[NH+](CC3)C4)C=C2)CC1	REAL300004437910	0	52	0.0	-77.11	386.92	5.02	-72.09
CCN1C=NC(C(=O)NC2=CC=C(N3CC[NH+](CC(=O)[O-])CC3)C=C2)=C1	REAL300004437911	1	49	0.0	-41.39	384.80	8.41	-32.98
CC(OC1=CC=CC=N1)C(=O)NC1=CC=C(N2CC[NH+](CC(=O)[O-])CC2)C=C1	REAL300004437912	1	52	0.0	-43.57	407.47	7.08	-36.49
CCC(C(=O)NC1=CC=C(N2CCN(CC(=O)[O-])CC2)C=C1)[NH+](C)C	REAL300004437913	0	53	0.0	-70.99	384.35	5.54	-65.45
O=C([O-])C[NH+]1CCN(C2=CC=C(NC(=O)CC3=CC=C4COCC4=C3)C=C2)CC1	REAL300004437914	1	54	0.0	-40.13	417.97	8.26	-31.87
O=C([O-])C[NH+]1CCN(C2=CC=C(NC(=O)C3(NC4=CC=CC=C4)CC3)C=C2)CC1	REAL300004437915	1	55	0.0	-37.82	425.83	8.48	-29.34
O=C([O-])C[NH+]1CCN(C2=CC=C(NC(=O)C3=CC=C(CO)C(F)=C3)C=C2)CC1	REAL300004437916	1	50	0.0	-40.51	393.87	5.81	-34.70
COC1=C(C(=O)NC2=CC=C(N3CC[NH+](CC(=O)[O-])CC3)C=C2)C=NN1C	REAL300004437917	1	50	0.0	-43.39	394.64	5.27	-38.12
CN1N=NC2=CC=C(C(=O)NC3=CC=C(N4CC[NH+](CC(=O)[O-])CC4)C=C3)C=C21	REAL300004437918	1	51	0.0	-44.68	400.39	6.86	-37.82
O=C([O-])CN1CCN(C2=CC=C(NC(=O)C34CC[N@H+](C3)CCC4)C=C2)CC1	REAL300004437919	0	55	0.0	-80.84	396.57	5.85	-74.99
O=C([O-])CN1CCN(C2=CC=C(NC(=O)C34CC[N@@H+](C3)CCC4)C=C2)CC1	REAL300004437919	1	55	0.0	-81.33	396.41	5.86	-75.47
CNC1=CC=C(C(=O)NC2=CC=C(N3CC[NH+](CC(=O)[O-])CC3)C=C2)C=C1F	REAL300004437920	1	51	0.0	-39.53	397.65	7.18	-32.35
CC1=C(C(=O)NC2=CC=C(N3CC[NH+](CC(=O)[O-])CC3)C=C2)OC(CC2CC2)=N1	REAL300004437921	1	55	0.0	-39.00	429.45	6.66	-32.34
C=C(C)C(CC(=O)NC1=CC=C(N2CC[NH+](CC(=O)[O-])CC2)C=C1)OCC	REAL300004437922	1	56	0.0	-36.92	429.89	8.66	-28.26
O=C([O-])C[NH+]1CCN(C2=CC=C(NC(=O)CN3C=CC(C(F)F)=N3)C=C2)CC1	REAL300004437923	1	49	0.0	-45.19	397.26	7.22	-37.97
CN1C=CC(C=CC(=O)NC2=CC=C(N3CC[NH+](CC(=O)[O-])CC3)C=C2)=C1	REAL300004437924	1	51	0.0	-41.57	400.63	9.21	-32.36
O=C([O-])C[NH+]1CCN(C2=CC=C(NC(=O)C3=NC4=CC=CC=C4S3)C=C2)CC1	REAL300004437925	1	48	0.0	-40.19	392.76	7.79	-32.40
O=C([O-])C[NH+]1CCN(C2=CC=C(NC(=O)CN3C=NC4=CC=CC=C43)C=C2)CC1	REAL300004437926	1	52	0.0	-46.16	409.71	10.03	-36.13
CC(C)(O)CCC(=O)NC1=CC=C(N2CC[NH+](CC(=O)[O-])CC2)C=C1	REAL300004437927	1	52	0.0	-36.91	391.85	4.74	-32.17
CC(C)(C(=O)NC1=CC=C(N2CC[NH+](CC(=O)[O-])CC2)C=C1)C1=CC=CC=N1	REAL300004437928	1	54	0.0	-41.47	408.24	8.84	-32.63
CCN1C=CN=C1C(=O)NC1=CC=C(N2CC[NH+](CC(=O)[O-])CC2)C=C1	REAL300004437929	1	49	0.0	-39.43	380.19	7.62	-31.81
O=C([O-])C[NH+]1CCN(C2=CC=C(NC(=O)C3=CN=CS3)C=C2)CC1	REAL300004437930	1	42	0.0	-41.28	344.54	5.44	-35.84
CN1N=CC=C1[C@@H]1C[C@H]1C(=O)NC1=CC=C(N2CC[NH+](CC(=O)[O-])CC2)C=C1	REAL300004437931	1	53	0.0	-43.09	413.44	7.97	-35.12
O=C([O-])C[NH+]1CCN(C2=CC=C(NC(=O)C3=CC4=CC=CN4C=N3)C=C2)CC1	REAL300004437932	1	49	0.0	-40.71	386.62	9.82	-30.89
O=C([O-])C[NH+]1CCN(C2=CC=C(NC(=O)C(O)C3=CC=CC=C3)C=C2)CC1	REAL300004437933	1	50	0.0	-37.98	390.04	6.91	-31.07
CC(O)C(=O)NC1=CC=C(N2CC[NH+](CC(=O)[O-])CC2)C=C1	REAL300004437934	1	43	0.0	-37.87	333.15	3.75	-34.12
CN(C)C1=CC=CC(C(=O)NC2=CC=C(N3CC[NH+](CC(=O)[O-])CC3)C=C2)=C1	REAL300004437935	1	54	0.0	-41.68	408.36	8.66	-33.02
CNC1=CC=CC=C1C(=O)NC1=CC=C(N2CC[NH+](CC(=O)[O-])CC2)C=C1	REAL300004437936	1	51	0.0	-39.28	387.09	7.46	-31.82
O=C([O-])C[NH+]1CCN(C2=CC=C(NC(=O)C3=CNC(=O)C=C3)C=C2)CC1	REAL300004437937	1	46	0.0	-44.31	362.00	5.22	-39.09
O=C([O-])C[NH+]1CCN(C2=CC=C(NC(=O)COC3=CC=CC=C3O)C=C2)CC1	REAL300004437938	1	51	0.0	-43.56	401.67	6.46	-37.10
O=C([O-])C[NH+]1CCN(C2=CC=C(NC(=O)C3=CC=C4N=CSC4=C3)C=C2)CC1	REAL300004437939	1	48	0.0	-42.64	388.47	7.66	-34.98
O=C([O-])C[NH+]1CCN(C2=CC=C(NC(=O)CCCN3C=CC=N3)C=C2)CC1	REAL300004437940	1	52	0.0	-47.71	405.89	7.74	-39.97
CC1=C(C)SC(C(=O)NC2=CC=C(N3CC[NH+](CC(=O)[O-])CC3)C=C2)=N1	REAL300004437941	1	48	0.0	-44.24	385.17	6.62	-37.62
O=C([O-])C[NH+]1CCN(C2=CC=C(NC(=O)C3=CC=CC(CO)=C3)C=C2)CC1	REAL300004437942	1	50	0.0	-43.49	390.19	5.59	-37.90
CC1=NN=C2CCC(C(=O)NC3=CC=C(N4CC[NH+](CC(=O)[O-])CC4)C=C3)CN12	REAL300004437943	1	55	0.0	-44.86	417.05	8.91	-35.95
CCN(CC(=O)NC1=CC=C(N2CC[NH+](CC(=O)[O-])CC2)C=C1)C1=CC=CC=C1	REAL300004437944	1	57	0.0	-39.08	429.13	10.06	-29.02
O=C([O-])C[NH+]1CCN(C2=CC=C(NC(=O)C3(O)CCC3)C=C2)CC1	REAL300004437945	1	47	0.0	-37.77	356.82	4.21	-33.56
CC1CCC(C)[NH+]1CC(=O)NC1=CC=C(N2CCN(CC(=O)[O-])CC2)C=C1	REAL300004437946	0	57	0.0	-71.64	412.42	6.52	-65.12
C[NH+](C)CC1=CC=CC(C(=O)NC2=CC=C(N3CCN(CC(=O)[O-])CC3)C=C2)=C1	REAL300004437947	0	57	0.0	-77.19	433.41	7.99	-69.20
O=C([O-])C[NH+]1CCN(C2=CC=C(NC(=O)C3=CC4=C(CCCC4)N3)C=C2)CC1	REAL300004437948	1	54	0.0	-41.96	408.02	8.48	-33.48
O=C([O-])C[NH+]1CCN(C2=CC=C(NC(=O)C=CC3CCOC3)C=C2)CC1	REAL300004437949	1	51	0.0	-41.80	391.64	6.66	-35.14
COC1=C(C(=O)NC2=CC=C(N3CC[NH+](CC(=O)[O-])CC3)C=C2)C(C)=NN1C	REAL300004437950	1	53	0.0	-43.43	419.17	5.38	-38.05
O=C([O-])C[NH+]1CCN(C2=CC=C(NC(=O)C3=CSC4=CN=CN43)C=C2)CC1	REAL300004437951	1	46	0.0	-38.29	370.96	8.40	-29.89
O=C([O-])C[NH+]1CCN(C2=CC=C(NC(=O)COC3CCOCC3)C=C2)CC1	REAL300004437952	1	54	0.0	-41.30	409.65	6.48	-34.82
O=C([O-])C[NH+]1CCN(C2=CC=C(NC(=O)C3=CN=CN=C3C3CC3)C=C2)CC1	REAL300004437953	1	51	0.0	-38.23	394.54	8.64	-29.59
CC1=NC=C(C(=O)NC2=CC=C(N3CC[NH+](CC(=O)[O-])CC3)C=C2)C(C2CC2)=N1	REAL300004437954	1	54	0.0	-40.14	416.29	8.58	-31.56
CC(C)CC1(C(=O)NC2=CC=C(N3CC[NH+](CC(=O)[O-])CC3)C=C2)CCCC1	REAL300004437956	1	61	0.0	-35.57	428.72	10.36	-25.21
CC1(C=CC(=O)NC2=CC=C(N3CC[NH+](CC(=O)[O-])CC3)C=C2)CCOCC1	REAL300004437957	1	57	0.0	-40.91	419.60	7.63	-33.28
CS(=O)(=O)C1(C(=O)NC2=CC=C(N3CC[NH+](CC(=O)[O-])CC3)C=C2)CC1	REAL300004437958	1	49	0.0	-40.46	390.09	4.54	-35.92
CN1C=C(C(=O)NC2=CC=C(N3CC[NH+](CC(=O)[O-])CC3)C=C2)C(C(C)(C)C)=N1	REAL300004437959	1	58	0.0	-42.95	431.56	8.43	-34.52
CC(C)C(C(=O)NC1=CC=C(N2CC[NH+](CC(=O)[O-])CC2)C=C1)C1=CC=CN=C1	REAL300004437960	1	57	0.0	-43.37	431.72	8.75	-34.62
COCC(C)C(C)C(=O)NC1=CC=C(N2CC[NH+](CC(=O)[O-])CC2)C=C1	REAL300004437963	1	55	0.0	-37.51	408.69	6.92	-30.59
O=C([O-])C[NH+]1CCN(C2=CC=C(NC(=O)C3=NNC=C3C(F)(F)F)C=C2)CC1	REAL300004437964	1	46	0.0	-44.08	376.52	5.80	-38.28
O=C([O-])C[NH+]1CCN(C2=CC=C(NC(=O)C3=CC(=O)NC(C4CC4)=C3)C=C2)CC1	REAL300004437965	1	53	0.0	-48.51	412.01	7.44	-41.07
CC(=O)C1=CN(CC(=O)NC2=CC=C(N3CC[NH+](CC(=O)[O-])CC3)C=C2)N=N1	REAL300004437966	1	50	0.0	-46.99	402.00	5.50	-41.49
O=C([O-])C[NH+]1CCN(C2=CC=C(NC(=O)CC3(C(F)(F)F)CC3)C=C2)CC1	REAL300004437967	1	49	0.0	-39.00	387.25	8.30	-30.70
O=C([O-])C[NH+]1CCN(C2=CC=C(NC(=O)C3=CC=NC4=CC=NN43)C=C2)CC1	REAL300004437968	1	48	0.0	-41.48	377.39	7.52	-33.96
O=C([O-])C[NH+]1CCN(C2=CC=C(NC(=O)CC3CC4CCC3O4)C=C2)CC1	REAL300004437969	1	54	0.0	-36.78	399.75	7.17	-29.61
CCC1=C(C(=O)NC2=CC=C(N3CC[NH+](CC(=O)[O-])CC3)C=C2)C=CN1	REAL300004437970	1	50	0.0	-40.53	384.21	7.44	-33.09
C[NH+](C)C1(C(=O)NC2=CC=C(N3CCN(CC(=O)[O-])CC3)C=C2)CCC1	REAL300004437971	0	54	0.0	-77.68	389.54	6.46	-71.22
CC(O)C1=CN(CC(=O)NC2=CC=C(N3CC[NH+](CC(=O)[O-])CC3)C=C2)N=N1	REAL300004437972	1	52	0.0	-48.37	409.39	3.11	-45.26
O=C([O-])C[NH+]1CCN(C2=CC=C(NC(=O)CCCC3=NC=CS3)C=C2)CC1	REAL300004437973	1	51	0.0	-40.62	409.68	7.66	-32.96
O=C([O-])C[NH+]1CCN(C2=CC=C(NC(=O)C3CC4=CC=CC=C4C3)C=C2)CC1	REAL300004437974	1	53	0.0	-37.57	404.33	10.01	-27.56
CC(C(=O)NC1=CC=C(N2CC[NH+](CC(=O)[O-])CC2)C=C1)C1=CC=NC=C1	REAL300004437975	1	51	0.0	-39.64	392.93	7.73	-31.91
CCC(CO)C(=O)NC1=CC=C(N2CC[NH+](CC(=O)[O-])CC2)C=C1	REAL300004437976	1	49	0.0	-37.09	367.59	4.39	-32.70
CC(C)(C(=O)NC1=CC=C(N2CC[NH+](CC(=O)[O-])CC2)C=C1)C1=NC=CS1	REAL300004437977	1	51	0.0	-40.60	402.31	7.26	-33.34
O=C([O-])C[NH+]1CCN(C2=CC=C(NC(=O)C3=C4C=COC4=C(F)C=C3)C=C2)CC1	REAL300004437978	1	49	0.0	-44.17	388.62	8.68	-35.49
C=CC1(CC(=O)NC2=CC=C(N3CC[NH+](CC(=O)[O-])CC3)C=C2)CCCCC1	REAL300004437979	1	59	0.0	-34.95	418.39	9.73	-25.22
CC1=CC=CC=C1NCCC(=O)NC1=CC=C(N2CC[NH+](CC(=O)[O-])CC2)C=C1	REAL300004437980	1	57	0.0	-38.92	434.82	8.68	-30.24
O=C([O-])C[NH+]1CCN(C2=CC=C(NC(=O)C3CC4CCCC(C3)C4=O)C=C2)CC1	REAL300004437981	1	58	0.0	-41.64	419.77	9.03	-32.61
O=C([O-])C[NH+]1CCN(C2=CC=C(NC(=O)C=CC3=CC=C(O)C=C3)C=C2)CC1	REAL300004437982	1	51	0.0	-41.96	402.88	6.63	-35.33
O=C([O-])C[NH+]1CCN(C2=CC=C(NC(=O)C3=CC=C(CO)C=C3)C=C2)CC1	REAL300004437984	1	50	0.0	-42.58	390.19	5.60	-36.98
O=C([O-])C[NH+]1CCN(C2=CC=C(NC(=O)CN3C=NC=N3)C=C2)CC1	REAL300004437985	1	45	0.0	-46.54	357.00	7.83	-38.71
C#CC[NH+]1CCC(C(=O)NC2=CC=C(N3CCN(CC(=O)[O-])CC3)C=C2)CC1	REAL300004437986	0	56	0.0	-80.30	424.78	7.30	-73.00
CCC[N@@H+]1CCCCC1C(=O)NC1=CC=C(N2CCN(CC(=O)[O-])CC2)C=C1	REAL300004437987	0	60	0.0	-73.10	427.72	7.36	-65.74
CCC[N@H+]1CCCCC1C(=O)NC1=CC=C(N2CCN(CC(=O)[O-])CC2)C=C1	REAL300004437987	1	60	0.0	-72.18	427.65	7.35	-64.83
C[NH+](C)CC1=CC=CC=C1C(=O)NC1=CC=C(N2CCN(CC(=O)[O-])CC2)C=C1	REAL300004437988	0	57	0.0	-62.76	426.14	8.22	-54.54
CC(C)[N@H+](C)CC(=O)NC1=CC=C(N2CCN(CC(=O)[O-])CC2)C=C1	REAL300004437989	0	53	0.0	-72.71	389.68	5.71	-67.00
CC(C)[N@@H+](C)CC(=O)NC1=CC=C(N2CCN(CC(=O)[O-])CC2)C=C1	REAL300004437989	1	53	0.0	-72.76	389.96	5.69	-67.07
C[NH+](C)C(C(=O)NC1=CC=C(N2CCN(CC(=O)[O-])CC2)C=C1)C1=CC=CC=C1	REAL300004437990	1	57	0.0	-72.12	430.21	7.98	-64.14
CC(C)C1=NC(C(=O)NC2=CC=C(N3CC[NH+](CC(=O)[O-])CC3)C=C2)=CN1	REAL300004437991	1	52	0.0	-40.22	402.48	6.87	-33.35
C[C@@H](O)C(=O)NC1=CC=C(N2CC[NH+](CC(=O)[O-])CC2)C=C1	REAL300004437992	1	43	0.0	-37.85	333.15	3.75	-34.10
CC(C)NC1=NC=CC=C1C(=O)NC1=CC=C(N2CC[NH+](CC(=O)[O-])CC2)C=C1	REAL300004437993	1	56	0.0	-40.76	426.16	8.48	-32.28
CC1=NC(CCC(=O)NC2=CC=C(N3CC[NH+](CC(=O)[O-])CC3)C=C2)=CS1	REAL300004437994	1	51	0.0	-37.53	409.64	7.49	-30.04
CC(C)C1=[NH+]C=CN1CCC(=O)NC1=CC=C(N2CCN(CC(=O)[O-])CC2)C=C1	REAL300004437995	1	58	0.0	-69.81	440.67	7.66	-62.15
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CC[N@@H+](CC(=O)NC1=CC=C(N2CCN(CC(=O)[O-])CC2)C=C1)C1CC1	REAL300004438001	1	54	0.0	-71.11	400.06	6.29	-64.82
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COCC1=NN(C)C=C1C(=O)NC1=CC=C(N2CC[NH+](CC(=O)[O-])CC2)C=C1	REAL300004438004	1	53	0.0	-47.25	414.18	5.68	-41.57
CCC1=NN=C(C)C=C1C(=O)NC1=CC=C(N2CC[NH+](CC(=O)[O-])CC2)C=C1	REAL300004438005	1	53	0.0	-43.30	404.35	7.39	-35.91
CN1C=NC2=CC=CC(C(=O)NC3=CC=C(N4CC[NH+](CC(=O)[O-])CC4)C=C3)=C21	REAL300004438006	1	52	0.0	-42.90	395.67	9.56	-33.34
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CC1=C2C=C(C(=O)NC3=CC=C(N4CC[NH+](CC(=O)[O-])CC4)C=C3)OC2=CC=C1	REAL300004438008	1	52	0.0	-39.41	409.29	9.34	-30.07
CC1=CC(C(=O)NC2=CC=C(N3CC[NH+](CC(=O)[O-])CC3)C=C2)=C(C)N1C	REAL300004438010	1	53	0.0	-40.94	402.64	8.85	-32.09
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CC1=NNC(C)=C1CCC(=O)NC1=CC=C(N2CC[NH+](CC(=O)[O-])CC2)C=C1	REAL300004438012	1	55	0.0	-39.70	423.87	7.29	-32.41
CC1=NNC(C)=C1CC(=O)NC1=CC=C(N2CC[NH+](CC(=O)[O-])CC2)C=C1	REAL300004438013	1	52	0.0	-41.77	402.48	6.50	-35.27
CC(C(=O)NC1=CC=C(N2CCN(CC(=O)[O-])CC2)C=C1)[NH+]1CCCCCC1	REAL300004438014	0	60	0.0	-71.76	426.34	7.28	-64.48
CCN1C=CC(C(=O)NC2=CC=C(N3CC[NH+](CC(=O)[O-])CC3)C=C2)=N1	REAL300004438015	1	49	0.0	-41.87	384.30	6.92	-34.95
CCC(CC)N1C=CC(C(=O)NC2=CC=C(N3CC[NH+](CC(=O)[O-])CC3)C=C2)=N1	REAL300004438016	1	58	0.0	-40.51	439.83	8.80	-31.71
C[N@@H+]1CCC[C@H]1C(=O)NC1=CC=C(N2CCN(CC(=O)[O-])CC2)C=C1	REAL300004438017	0	51	0.0	-71.71	381.50	5.52	-66.19
C[N@H+]1CCC[C@H]1C(=O)NC1=CC=C(N2CCN(CC(=O)[O-])CC2)C=C1	REAL300004438017	1	51	0.0	-73.20	375.47	5.03	-68.17
C=CC(O)C(=O)NC1=CC=C(N2CC[NH+](CC(=O)[O-])CC2)C=C1	REAL300004438018	1	44	0.0	-37.40	343.34	4.47	-32.93
COC1=CN=CC(C(=O)NC2=CC=C(N3CC[NH+](CC(=O)[O-])CC3)C=C2)=N1	REAL300004438020	1	48	0.0	-38.41	381.63	3.25	-35.16
CCC1=CC=NC(C(=O)NC2=CC=C(N3CC[NH+](CC(=O)[O-])CC3)C=C2)=C1	REAL300004438021	1	51	0.0	-39.52	397.56	7.99	-31.53
COC(=CC1=CC=CC=C1)C(=O)NC1=CC=C(N2CC[NH+](CC(=O)[O-])CC2)C=C1	REAL300004438022	1	54	0.0	-36.59	419.52	9.41	-27.18
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CC1(C)CC(C(=O)NC2=CC=C(N3CC[NH+](CC(=O)[O-])CC3)C=C2)C1	REAL300004438025	1	52	0.0	-36.26	389.00	8.36	-27.90
CC1(C(=O)NC2=CC=C(N3CC[NH+](CC(=O)[O-])CC3)C=C2)CC=CCC1	REAL300004438026	1	53	0.0	-36.63	390.76	8.81	-27.82
CCN1N=CC=C1C(=O)NC1=CC=C(N2CC[NH+](CC(=O)[O-])CC2)C=C1	REAL300004438027	1	49	0.0	-40.40	379.58	6.87	-33.53
CC1=C(C=CC(=O)NC2=CC=C(N3CC[NH+](CC(=O)[O-])CC3)C=C2)C=NN1C	REAL300004438028	1	53	0.0	-42.95	413.43	7.78	-35.17
CCC(C)(C)CC(=O)NC1=CC=C(N2CC[NH+](CC(=O)[O-])CC2)C=C1	REAL300004438029	1	54	0.0	-35.06	389.40	8.34	-26.72
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CC(C)N1N=CC=C1C(=O)NC1=CC=C(N2CC[NH+](CC(=O)[O-])CC2)C=C1	REAL300004438031	1	52	0.0	-40.51	399.32	7.59	-32.92
CC1=NNC(CC(=O)NC2=CC=C(N3CC[NH+](CC(=O)[O-])CC3)C=C2)=C1	REAL300004438032	1	49	0.0	-42.34	383.82	5.86	-36.48
CN1C=C(C(=O)NC2=CC=C(N3CC[NH+](CC(=O)[O-])CC3)C=C2)C(C2CC2)=N1	REAL300004438033	1	53	0.0	-43.00	412.06	8.20	-34.80
CC1=C(CCC(=O)NC2=CC=C(N3CC[NH+](CC(=O)[O-])CC3)C=C2)C=NN1C	REAL300004438034	1	55	0.0	-43.12	423.70	7.98	-35.14
COC1=NOC(CCC(=O)NC2=CC=C(N3CC[NH+](CC(=O)[O-])CC3)C=C2)=C1	REAL300004438035	1	52	0.0	-39.66	411.32	5.34	-34.32
CC1=CC=C(CC(=O)NC2=CC=C(N3CC[NH+](CC(=O)[O-])CC3)C=C2)C=C1O	REAL300004438036	1	53	0.0	-40.51	413.09	6.86	-33.65
CC=C(CC)C(=O)NC1=CC=C(N2CC[NH+](CC(=O)[O-])CC2)C=C1	REAL300004438037	1	49	0.0	-39.37	371.26	7.98	-31.39
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CC1OCCC1C(=O)NC1=CC=C(N2CC[NH+](CC(=O)[O-])CC2)C=C1	REAL300004438042	1	50	0.0	-38.29	372.45	6.02	-32.27
CC1(C(=O)NC2=CC=C(N3CC[NH+](CC(=O)[O-])CC3)C=C2)CCOC1	REAL300004438043	1	50	0.0	-37.22	374.17	5.78	-31.44
CCNC1=NC=C(C(=O)NC2=CC=C(N3CC[NH+](CC(=O)[O-])CC3)C=C2)S1	REAL300004438044	1	50	0.0	-40.92	403.52	6.29	-34.63
O=C([O-])C[NH+]1CCN(C2=CC=C(NC(=O)C3=NOC(CO)=C3)C=C2)CC1	REAL300004438045	1	46	0.0	-41.20	369.42	3.02	-38.18
CC1=CC(C)=NC(=O)N1CC(=O)NC1=CC=C(N2CC[NH+](CC(=O)[O-])CC2)C=C1	REAL300004438046	1	54	0.0	-53.21	419.75	6.44	-46.77
CCCC1CC(C(=O)NC2=CC=C(N3CC[NH+](CC(=O)[O-])CC3)C=C2)CCO1	REAL300004438047	1	59	0.0	-37.53	438.01	8.47	-29.06
CC1=NNC(C)=C1C(C)CC(=O)NC1=CC=C(N2CC[NH+](CC(=O)[O-])CC2)C=C1	REAL300004438048	1	58	0.0	-39.12	430.75	7.54	-31.58
CC1(C)CCC(C(=O)NC2=CC=C(N3CC[NH+](CC(=O)[O-])CC3)C=C2)O1	REAL300004438052	1	53	0.0	-41.11	399.40	7.82	-33.29
O=C([O-])C[NH+]1CCN(C2=CC=C(NC(=O)C3(N4CCOCC4)CC3)C=C2)CC1	REAL300004438053	1	56	0.0	-39.31	414.44	4.65	-34.66
O=C([O-])C[NH+]1CCN(C2=CC=C(NC(=O)CC3CS(=O)(=O)C3)C=C2)CC1	REAL300004438054	1	49	0.0	-46.06	388.78	3.93	-42.13
CC(C)N1C=CC(CC(=O)NC2=CC=C(N3CC[NH+](CC(=O)[O-])CC3)C=C2)=N1	REAL300004438055	1	55	0.0	-46.09	423.97	8.13	-37.96
O=C([O-])C[NH+]1CCN(C2=CC=C(NC(=O)CCC3=CC=CN=C3)C=C2)CC1	REAL300004438056	1	51	0.0	-38.69	398.23	7.98	-30.71
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CC(C)(C)[NH2+]CC(=O)NC1=CC=C(N2CCN(CC(=O)[O-])CC2)C=C1	REAL300004438058	0	53	0.0	-74.25	394.21	4.22	-70.03
O=C([O-])CN1CCN(C2=CC=C(NC(=O)CCCC[NH+]3CCCC3)C=C2)CC1	REAL300004438059	0	60	0.0	-76.12	446.59	7.82	-68.30
CN(CC(=O)NC1=CC=C(N2CC[NH+](CC(=O)[O-])CC2)C=C1)C1=CC=CC=C1	REAL300004438060	1	54	0.0	-39.54	412.54	9.20	-30.34
C[N@H+](CC(=O)NC1=CC=C(N2CCN(CC(=O)[O-])CC2)C=C1)CC1=CC=CC=C1	REAL300004438061	1	57	0.0	-80.26	432.21	8.08	-72.18
C[N@@H+](CC(=O)NC1=CC=C(N2CCN(CC(=O)[O-])CC2)C=C1)CC1=CC=CC=C1	REAL300004438061	1	57	0.0	-80.21	432.21	8.08	-72.13
CN(C)C1=CC=NC(C(=O)NC2=CC=C(N3CC[NH+](CC(=O)[O-])CC3)C=C2)=C1	REAL300004438062	1	53	0.0	-40.08	406.40	6.99	-33.09
CN1CCOCC1C(=O)NC1=CC=C(N2CC[NH+](CC(=O)[O-])CC2)C=C1	REAL300004438063	1	52	0.0	-37.73	388.63	3.65	-34.08
CN1C=CC(CCC(=O)NC2=CC=C(N3CC[NH+](CC(=O)[O-])CC3)C=C2)=N1	REAL300004438064	1	52	0.0	-39.76	406.21	7.46	-32.30
CC1=CC2=C(C(=O)NC3=CC=C(N4CC[NH+](CC(=O)[O-])CC4)C=C3)C=NN2C=C1	REAL300004438066	1	52	0.0	-44.43	406.14	8.68	-35.75
O=C([O-])C[NH+]1CCN(C2=CC=C(NC(=O)C3=C(C4CC4)N=NS3)C=C2)CC1	REAL300004438067	1	48	0.0	-39.90	388.87	7.05	-32.85
CC(C)[C@@H](C(=O)NC1=CC=C(N2CCN(CC(=O)[O-])CC2)C=C1)[NH+](C)C	REAL300004438068	0	56	0.0	-72.50	403.77	6.59	-65.91
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O=C([O-])C[NH+]1CCN(C2=CC=C(NC(=O)CC3=CN=CS3)C=C2)CC1	REAL300004438070	1	45	0.0	-40.14	366.75	6.22	-33.92
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CC1=COC(C)=C1C(=O)NC1=CC=C(N2CC[NH+](CC(=O)[O-])CC2)C=C1	REAL300004438073	1	49	0.0	-41.17	385.89	7.68	-33.49
CCC1=NN(C)C=C1C(=O)NC1=CC=C(N2CC[NH+](CC(=O)[O-])CC2)C=C1	REAL300004438074	1	52	0.0	-44.71	402.01	7.36	-37.35
C=CC(C)(O)C(=O)NC1=CC=C(N2CC[NH+](CC(=O)[O-])CC2)C=C1	REAL300004438075	1	47	0.0	-35.86	362.75	4.14	-31.72
O=C([O-])C[NH+]1CCN(C2=CC=C(NC(=O)C3=NN4CCCCC4=C3)C=C2)CC1	REAL300004438076	1	53	0.0	-41.49	404.80	7.71	-33.78
CC(=O)C1=CC=C(C(=O)NC2=CC=C(N3CC[NH+](CC(=O)[O-])CC3)C=C2)N1	REAL300004438077	1	49	0.0	-42.11	390.03	6.47	-35.64
COCCN1N=CC=C1C(=O)NC1=CC=C(N2CC[NH+](CC(=O)[O-])CC2)C=C1	REAL300004438078	1	53	0.0	-41.70	413.25	5.91	-35.79
CC1=C(C(=O)NC2=CC=C(N3CC[NH+](CC(=O)[O-])CC3)C=C2)N(C)C=C1	REAL300004438079	1	50	0.0	-39.25	389.12	8.27	-30.98
CC1=CC=C(C(=O)NC2=CC=C(N3CC[NH+](CC(=O)[O-])CC3)C=C2)N=N1	REAL300004438080	1	47	0.0	-40.01	371.28	6.04	-33.97
CCC1(C(=O)NC2=CC=C(N3CC[NH+](CC(=O)[O-])CC3)C=C2)CCOCC1	REAL300004438081	1	56	0.0	-36.80	398.62	7.54	-29.26
O=C([O-])C[NH+]1CCN(C2=CC=C(NC(=O)C3=CN(CC4CC4)N=N3)C=C2)CC1	REAL300004438082	1	52	0.0	-40.27	411.36	7.02	-33.25
CCCN1C=C(C(=O)NC2=CC=C(N3CC[NH+](CC(=O)[O-])CC3)C=C2)N=N1	REAL300004438083	1	51	0.0	-40.02	401.52	6.22	-33.80
CC(C)N1C=C(C(=O)NC2=CC=C(N3CC[NH+](CC(=O)[O-])CC3)C=C2)N=N1	REAL300004438084	1	51	0.0	-39.69	398.82	5.97	-33.72
CC(CC1=CN(C)N=C1)C(=O)NC1=CC=C(N2CC[NH+](CC(=O)[O-])CC2)C=C1	REAL300004438085	1	55	0.0	-39.80	421.93	7.96	-31.84
O=C([O-])C[NH+]1CCN(C2=CC=C(NC(=O)C3=COC(CO)=C3)C=C2)CC1	REAL300004438086	1	47	0.0	-45.78	374.09	3.75	-42.03
CC1=NC2=CC=NN2C=C1C(=O)NC1=CC=C(N2CC[NH+](CC(=O)[O-])CC2)C=C1	REAL300004438087	1	51	0.0	-41.61	394.81	7.87	-33.74
CC(=O)C1=CC(C(=O)NC2=CC=C(N3CC[NH+](CC(=O)[O-])CC3)C=C2)=CC=C1C	REAL300004438088	1	54	0.0	-39.97	414.97	9.38	-30.59
CC1=CC2=C(C(=O)NC3=CC=C(N4CC[NH+](CC(=O)[O-])CC4)C=C3)N=CN2C=C1	REAL300004438089	1	52	0.0	-44.77	407.08	10.23	-34.54
CCC1=CC=CN=C1C(=O)NC1=CC=C(N2CC[NH+](CC(=O)[O-])CC2)C=C1	REAL300004438090	1	51	0.0	-37.92	388.71	7.99	-29.93
O=C([O-])C[NH+]1CCN(C2=CC=C(NC(=O)C3=CN(C4CCC4)N=C3)C=C2)CC1	REAL300004438092	1	53	0.0	-39.04	407.73	8.02	-31.02
O=C([O-])C[NH+]1CCN(C2=CC=C(NC(=O)C3=CC4=NC=CC=C4O3)C=C2)CC1	REAL300004438093	1	48	0.0	-42.45	383.45	6.86	-35.59
O=C([O-])C[NH+]1CCN(C2=CC=C(NC(=O)C3=CC=NN3C3CCC3)C=C2)CC1	REAL300004438094	1	53	0.0	-40.61	403.21	8.31	-32.30
CC1=C(C=CC(=O)NC2=CC=C(N3CC[NH+](CC(=O)[O-])CC3)C=C2)SC=N1	REAL300004438095	1	49	0.0	-40.97	396.68	7.28	-33.69
O=C([O-])C[NH+]1CCN(C2=CC=C(NC(=O)C=CC3=CC=C(Cl)C=C3)C=C2)CC1	REAL300004438096	1	50	0.0	-40.40	408.62	9.99	-30.41
O=C([O-])C[NH+]1CCN(C2=CC=C(NC(=O)C3=CC=CC4=C3OCC4)C=C2)CC1	REAL300004438097	1	51	0.0	-45.65	392.30	8.99	-36.66
CC1=C(C(=O)NC2=CC=C(N3CC[NH+](CC(=O)[O-])CC3)C=C2)C=C(C(C)(C)C)O1	REAL300004438098	1	58	0.0	-39.13	441.76	9.81	-29.32
CC1=CC(CCC(=O)NC2=CC=C(N3CC[NH+](CC(=O)[O-])CC3)C=C2)=NO1	REAL300004438099	1	51	0.0	-38.73	400.30	7.88	-30.85
CC(C)[N@@H+]1CCCC1C(=O)NC1=CC=C(N2CCN(CC(=O)[O-])CC2)C=C1	REAL300004438100	0	57	0.0	-71.27	414.56	6.64	-64.63
CC(C)[N@H+]1CCCC1C(=O)NC1=CC=C(N2CCN(CC(=O)[O-])CC2)C=C1	REAL300004438100	1	57	0.0	-71.68	407.84	6.53	-65.15
CC[C@@H]1OCC[C@H]1C(=O)NC1=CC=C(N2CC[NH+](CC(=O)[O-])CC2)C=C1	REAL300004438101	1	53	0.0	-37.38	399.66	6.85	-30.53
CC1=CC=CC=C1C(C)C(=O)NC1=CC=C(N2CC[NH+](CC(=O)[O-])CC2)C=C1	REAL300004438102	1	55	0.0	-41.05	415.00	10.05	-31.00
COC1=NN(C)C=C1C(=O)NC1=CC=C(N2CC[NH+](CC(=O)[O-])CC2)C=C1	REAL300004438103	1	50	0.0	-50.24	394.36	4.30	-45.94
COC1=CC(C(=O)NC2=CC=C(N3CC[NH+](CC(=O)[O-])CC3)C=C2)=NC=N1	REAL300004438104	1	48	0.0	-39.26	381.95	4.83	-34.43
COC1=NC=CC(C(=O)NC2=CC=C(N3CC[NH+](CC(=O)[O-])CC3)C=C2)=N1	REAL300004438105	1	48	0.0	-39.49	381.78	3.12	-36.37
O=C([O-])C[NH+]1CCN(C2=CC=C(NC(=O)C3=CC=C(C(F)(F)F)O3)C=C2)CC1	REAL300004438106	1	46	0.0	-37.35	382.76	7.52	-29.83
CC1(C)C(C)(C)C1(C)C(=O)NC1=CC=C(N2CC[NH+](CC(=O)[O-])CC2)C=C1	REAL300004438107	1	58	0.0	-37.96	411.33	9.29	-28.67
CC1(C(=O)NC2=CC=C(N3CC[NH+](CC(=O)[O-])CC3)C=C2)CC=CC1	REAL300004438108	1	50	0.0	-37.28	375.87	8.31	-28.97
CC1=CN=C(C(=O)NC2=CC=C(N3CC[NH+](CC(=O)[O-])CC3)C=C2)C(C)=C1	REAL300004438109	1	51	0.0	-38.45	392.15	7.88	-30.57
O=C([O-])C[NH+]1CCN(C2=CC=C(NC(=O)C3=C4C=COC4=CC=N3)C=C2)CC1	REAL300004438110	1	48	0.0	-41.80	379.82	6.90	-34.90
O=C([O-])C[NH+]1CCN(C2=CC=C(NC(=O)C34CCOC3CCCC4)C=C2)CC1	REAL300004438111	1	57	0.0	-35.84	405.49	7.97	-27.87
CC1=CN=C(C(=O)NC2=CC=C(N3CC[NH+](CC(=O)[O-])CC3)C=C2)C=C1C	REAL300004438112	1	51	0.0	-39.57	393.32	7.76	-31.81
C[NH+]1CCC(OCC(=O)NC2=CC=C(N3CCN(CC(=O)[O-])CC3)C=C2)CC1	REAL300004438113	0	58	0.0	-81.46	435.21	6.50	-74.96
O=C([O-])C[NH+]1CCN(C2=CC=C(NC(=O)C3=CN4CCCCC4=N3)C=C2)CC1	REAL300004438114	1	53	0.0	-41.25	404.46	8.46	-32.79
CN1N=C(C2CC2)C=C1C(=O)NC1=CC=C(N2CC[NH+](CC(=O)[O-])CC2)C=C1	REAL300004438115	1	53	0.0	-40.25	408.80	8.13	-32.12
O=C([O-])C[NH+]1CCN(C2=CC=C(NC(=O)C3=CC=C(CC4CC4)S3)C=C2)CC1	REAL300004438116	1	53	0.0	-39.08	424.44	10.43	-28.65
O=C([O-])C[NH+]1CCN(C2=CC=C(NC(=O)C3CCC4=CNN=C43)C=C2)CC1	REAL300004438117	1	50	0.0	-38.06	383.61	6.43	-31.63
O=C([O-])C[NH+]1CCN(C2=CC=C(NC(=O)CC3CCCOCC3)C=C2)CC1	REAL300004438118	1	56	0.0	-37.84	404.62	7.27	-30.57
CC12CCC(C(=O)NC3=CC=C(N4CC[NH+](CC(=O)[O-])CC4)C=C3)(CC1)CO2	REAL300004438119	1	57	0.0	-36.52	414.77	7.70	-28.82
CC1CCC(C)(C(=O)NC2=CC=C(N3CC[NH+](CC(=O)[O-])CC3)C=C2)CC1	REAL300004438120	1	58	0.0	-36.12	415.90	9.42	-26.70
CC(C)C1=C(C(=O)NC2=CC=C(N3CC[NH+](CC(=O)[O-])CC3)C=C2)SN=N1	REAL300004438121	1	50	0.0	-39.55	399.02	6.79	-32.76
O=C([O-])C[NH+]1CCN(C2=CC=C(NC(=O)C3CCCC4=CNN=C43)C=C2)CC1	REAL300004438122	1	53	0.0	-38.17	399.92	7.21	-30.96
CC1(C2=CC=CC(C(=O)NC3=CC=C(N4CC[NH+](CC(=O)[O-])CC4)C=C3)=C2)CC1	REAL300004438123	1	56	0.0	-38.24	423.84	10.75	-27.49
C=CCN1C=C(C(=O)NC2=CC=C(N3CC[NH+](CC(=O)[O-])CC3)C=C2)C=N1	REAL300004438124	1	50	0.0	-41.40	396.74	7.46	-33.94
CN1C=C(CC(=O)NC2=CC=C(N3CC[NH+](CC(=O)[O-])CC3)C=C2)N=N1	REAL300004438125	1	48	0.0	-48.02	378.02	5.50	-42.52
CC1=NOC(CCC(=O)NC2=CC=C(N3CC[NH+](CC(=O)[O-])CC3)C=C2)=C1	REAL300004438126	1	51	0.0	-39.51	400.32	7.93	-31.58
O=C([O-])C[NH+]1CCN(C2=CC=C(NC(=O)C3=NOC(C4CCC4)=C3)C=C2)CC1	REAL300004438127	1	52	0.0	-38.09	406.23	8.46	-29.63
CC1(C)C(CC(=O)NC2=CC=C(N3CC[NH+](CC(=O)[O-])CC3)C=C2)C1(C)C	REAL300004438128	1	58	0.0	-36.68	424.95	9.61	-27.07
CC[C@H](C)[C@H](O)C(=O)NC1=CC=C(N2CC[NH+](CC(=O)[O-])CC2)C=C1	REAL300004438129	1	52	0.0	-36.90	387.78	5.93	-30.97
CC1(C)CC2(CC(C(=O)NC3=CC=C(N4CC[NH+](CC(=O)[O-])CC4)C=C3)C2)C1	REAL300004438130	1	59	0.0	-36.04	435.33	10.13	-25.91
C[C@@H]1C[C@H](C(=O)NC2=CC=C(N3CC[NH+](CC(=O)[O-])CC3)C=C2)CC(C)(C)C1	REAL300004438131	1	61	0.0	-38.92	437.53	10.00	-28.92
CC(C)CC(C(=O)NC1=CC=C(N2CC[NH+](CC(=O)[O-])CC2)C=C1)C(C)C	REAL300004438132	1	60	0.0	-38.40	429.70	9.97	-28.43
CC1(C)C2CCC(C2)C1C(=O)NC1=CC=C(N2CC[NH+](CC(=O)[O-])CC2)C=C1	REAL300004438133	1	59	0.0	-35.77	416.16	9.72	-26.05
C[C@@H](C(=O)NC1=CC=C(N2CC[NH+](CC(=O)[O-])CC2)C=C1)N1C=NN=N1	REAL300004438134	1	47	0.0	-47.15	369.21	5.92	-41.23
COC1=CC=CC(C)=C1C(=O)NC1=CC=C(N2CC[NH+](CC(=O)[O-])CC2)C=C1	REAL300004438135	1	53	0.0	-42.02	409.53	8.04	-33.98
O=C([O-])C[NH+]1CCN(C2=CC=C(NC(=O)C3(C4=CC=CS4)CC3)C=C2)CC1	REAL300004438136	1	50	0.0	-36.46	398.07	9.45	-27.01
O=C([O-])C[NH+]1CCN(C2=CC=C(NC(=O)C3(C4CCOCC4)CC3)C=C2)CC1	REAL300004438137	1	57	0.0	-38.34	417.57	8.21	-30.13
O=C([O-])C[NH+]1CCN(C2=CC=C(NC(=O)CC(O)C3CCCC3)C=C2)CC1	REAL300004438138	1	56	0.0	-39.03	412.94	7.14	-31.89
CC1(OCC(=O)NC2=CC=C(N3CC[NH+](CC(=O)[O-])CC3)C=C2)CCCC1	REAL300004438139	1	56	0.0	-39.19	415.58	8.66	-30.53
O=C([O-])C[NH+]1CCN(C2=CC=C(NC(=O)C3=CC4=CC=CC=C4C=N3)C=C2)CC1	REAL300004438140	1	51	0.0	-41.06	400.78	8.85	-32.21
O=C([O-])C[NH+]1CCN(C2=CC=C(NC(=O)CCC3CC(F)(F)C3)C=C2)CC1	REAL300004438141	1	52	0.0	-38.65	404.96	8.99	-29.66
O=C([O-])C[NH+]1CCN(C2=CC=C(NC(=O)[C@@H]3[C@H]4CCCO[C@H]43)C=C2)CC1	REAL300004438142	1	51	0.0	-37.08	384.28	6.84	-30.24
CC1(C)COCC(CC(=O)NC2=CC=C(N3CC[NH+](CC(=O)[O-])CC3)C=C2)O1	REAL300004438143	1	57	0.0	-42.73	424.16	7.17	-35.56
CC1(C)CC(C(=O)NC2=CC=C(N3CC[NH+](CC(=O)[O-])CC3)C=C2)CCO1	REAL300004438144	1	56	0.0	-37.79	409.30	7.25	-30.54
O=C([O-])C[NH+]1CCN(C2=CC=C(NC(=O)CCCCC(F)(F)F)C=C2)CC1	REAL300004438145	1	51	0.0	-37.86	404.61	8.69	-29.17
O=C([O-])C[NH+]1CCN(C2=CC=C(NC(=O)[C@H]3C[C@@H](OC(F)F)C3)C=C2)CC1	REAL300004438146	1	50	0.0	-41.66	393.96	6.61	-35.05
CC1(C)CC1CCC(=O)NC1=CC=C(N2CC[NH+](CC(=O)[O-])CC2)C=C1	REAL300004438147	1	55	0.0	-36.51	415.11	9.45	-27.06
CC(C)(C)C1=CC=CC(C(=O)NC2=CC=C(N3CC[NH+](CC(=O)[O-])CC3)C=C2)=N1	REAL300004438148	1	57	0.0	-38.82	433.84	9.16	-29.66
CC(C)(C)N1N=CC=C1C(=O)NC1=CC=C(N2CC[NH+](CC(=O)[O-])CC2)C=C1	REAL300004438149	1	55	0.0	-38.70	408.15	7.94	-30.76
O=C([O-])C[NH+]1CCN(C2=CC=C(NC(=O)[C@@H]3CCC[C@H]3C3CC3)C=C2)CC1	REAL300004438150	1	56	0.0	-36.62	413.34	9.87	-26.75
COC1CCCC1C(=O)NC1=CC=C(N2CC[NH+](CC(=O)[O-])CC2)C=C1	REAL300004438151	1	53	0.0	-38.78	396.75	7.00	-31.78
O=C([O-])C[NH+]1CCN(C2=CC=C(NC(=O)C3CC4CCCC43)C=C2)CC1	REAL300004438152	1	53	0.0	-36.27	386.27	9.01	-27.26
CCC1=NC(C(=O)NC2=CC=C(N3CC[NH+](CC(=O)[O-])CC3)C=C2)=CS1	REAL300004438153	1	48	0.0	-39.15	388.05	6.74	-32.41
O=C([O-])C[NH+]1CCN(C2=CC=C(NC(=O)C3=NNC=C3C3CC3)C=C2)CC1	REAL300004438154	1	50	0.0	-41.41	388.49	6.87	-34.54
O=C([O-])C[NH+]1CCN(C2=CC=C(NC(=O)C3CCC4CC4CC3)C=C2)CC1	REAL300004438155	1	56	0.0	-36.44	396.91	9.45	-26.99
O=C([O-])C[NH+]1CCN(C2=CC=C(NC(=O)CC3CCC=CCC3)C=C2)CC1	REAL300004438156	1	56	0.0	-36.37	407.67	9.66	-26.71
CC(=O)N1CSC[C@@H]1C(=O)NC1=CC=C(N2CC[NH+](CC(=O)[O-])CC2)C=C1	REAL300004438157	1	51	0.0	-46.22	400.88	7.41	-38.81
O=C([O-])C[NH+]1CCN(C2=CC=C(NC(=O)C3=CCCOCC3)C=C2)CC1	REAL300004438158	1	51	0.0	-40.16	380.28	6.78	-33.38
CC1(C)CCC=C(C(=O)NC2=CC=C(N3CC[NH+](CC(=O)[O-])CC3)C=C2)C1	REAL300004438159	1	56	0.0	-38.88	409.38	9.45	-29.43
COCC1(C(=O)NC2=CC=C(N3CC[NH+](CC(=O)[O-])CC3)C=C2)CCCCO1	REAL300004438160	1	57	0.0	-35.89	421.20	6.60	-29.29
O=C([O-])C[NH+]1CCN(C2=CC=C(NC(=O)C=CC3=CC=CN=C3)C=C2)CC1	REAL300004438161	1	49	0.0	-41.32	386.77	7.71	-33.61
O=C([O-])C[NH+]1CCN(C2=CC=C(NC(=O)C3=CC=C(C4CC4)O3)C=C2)CC1	REAL300004438162	1	50	0.0	-38.88	395.01	8.71	-30.17
COC1=CC=C(CC(=O)NC2=CC=C(N3CC[NH+](CC(=O)[O-])CC3)C=C2)C(C)=C1	REAL300004438163	1	56	0.0	-39.99	428.23	8.74	-31.25
CN1N=C(C(=O)NC2=CC=C(N3CC[NH+](CC(=O)[O-])CC3)C=C2)C=C1C(F)F	REAL300004438164	1	49	0.0	-40.61	395.11	6.79	-33.82
CC1(CCC(=O)NC2=CC=C(N3CC[NH+](CC(=O)[O-])CC3)C=C2)CC1	REAL300004438165	1	52	0.0	-36.67	391.44	8.67	-28.00
O=C([O-])C[NH+]1CCN(C2=CC=C(NC(=O)[C@H]3[C@H]4[C@@H]3[C@@H]3CC[C@H]4C3)C=C2)CC1	REAL300004438166	1	54	0.0	-39.37	397.19	9.59	-29.78
CC1CC2CC2CC1C(=O)NC1=CC=C(N2CC[NH+](CC(=O)[O-])CC2)C=C1	REAL300004438167	1	56	0.0	-36.09	409.69	9.58	-26.51
CCCC1=CC=CC=C1C(=O)NC1=CC=C(N2CC[NH+](CC(=O)[O-])CC2)C=C1	REAL300004438168	1	55	0.0	-38.63	413.18	10.45	-28.18
O=C([O-])C[NH+]1CCN(C2=CC=C(NC(=O)CC3=NOC(C4CC4)=C3)C=C2)CC1	REAL300004438169	1	52	0.0	-42.84	409.80	8.73	-34.11
CCC1=NC(C(=O)NC2=CC=C(N3CC[NH+](CC(=O)[O-])CC3)C=C2)=CN1	REAL300004438170	1	49	0.0	-40.86	383.72	6.30	-34.56
O=C([O-])C[NH+]1CCN(C2=CC=C(NC(=O)C=CC3=CC=CC=C3)C=C2)CC1	REAL300004438171	1	50	0.0	-40.38	391.89	9.47	-30.91
O=C([O-])C[NH+]1CCN(C2=CC=C(NC(=O)C=CC3=CC=CC=C3Cl)C=C2)CC1	REAL300004438172	1	50	0.0	-42.69	406.14	9.90	-32.79
O=C([O-])C[NH+]1CCN(C2=CC=C(NC(=O)C=CC3=CC=CC(F)=C3)C=C2)CC1	REAL300004438173	1	50	0.0	-42.16	398.30	9.54	-32.62
O=C([O-])C[NH+]1CCN(C2=CC=C(NC(=O)C3=CC=C4SC=NC4=C3)C=C2)CC1	REAL300004438174	1	48	0.0	-41.95	388.38	7.66	-34.29
COC1=CC(=O)NC=C1C(=O)NC1=CC=C(N2CC[NH+](CC(=O)[O-])CC2)C=C1	REAL300004438175	1	50	0.0	-42.21	389.27	5.06	-37.15
CCCCS(=O)(=O)CC(=O)NC1=CC=C(N2CC[NH+](CC(=O)[O-])CC2)C=C1	REAL300004438176	1	54	0.0	-51.80	427.97	5.44	-46.36
O=C([O-])C[NH+]1CCN(C2=CC=C(NC(=O)COC3CCCCCC3)C=C2)CC1	REAL300004438177	1	59	0.0	-39.09	429.74	9.30	-29.79
O=C([O-])C[NH+]1CCN(C2=CC=C(NC(=O)[C@@H]3C[C@@H]4CCCC[C@H]34)C=C2)CC1	REAL300004438178	1	56	0.0	-35.65	402.87	9.61	-26.04
COC1(C(=O)NC2=CC=C(N3CC[NH+](CC(=O)[O-])CC3)C=C2)CCCCCC1	REAL300004438179	1	59	0.0	-36.77	417.05	8.14	-28.63
O=C([O-])C[NH+]1CCN(C2=CC=C(NC(=O)C3=CC=CC=C3C3CCC3)C=C2)CC1	REAL300004438180	1	56	0.0	-39.02	418.54	10.81	-28.21
CC1(C2=CC=C(C(=O)NC3=CC=C(N4CC[NH+](CC(=O)[O-])CC4)C=C3)C=C2)CC1	REAL300004438181	1	56	0.0	-40.21	423.81	10.76	-29.45
O=C([O-])C[NH+]1CCN(C2=CC=C(NC(=O)C3=CC=C(OC4CC4)C=C3)C=C2)CC1	REAL300004438182	1	54	0.0	-40.95	418.08	9.25	-31.70
O=C([O-])C[NH+]1CCN(C2=CC=C(NC(=O)C3=NC=CC4=NC=NC=C43)C=C2)CC1	REAL300004438183	1	49	0.0	-40.06	385.54	6.68	-33.38
CC1=NC(C(=O)NC2=CC=C(N3CC[NH+](CC(=O)[O-])CC3)C=C2)=C2CCCCN12	REAL300004438184	1	56	0.0	-41.68	423.24	8.98	-32.70
CC1=NOC=C1CC(=O)NC1=CC=C(N2CC[NH+](CC(=O)[O-])CC2)C=C1	REAL300004438185	1	48	0.0	-42.31	378.80	6.95	-35.36
O=C([O-])C[NH+]1CCN(C2=CC=C(NC(=O)C3=CN4CCOCC4=C3)C=C2)CC1	REAL300004438186	1	52	0.0	-42.28	400.15	7.11	-35.17
COC1(CC(=O)NC2=CC=C(N3CC[NH+](CC(=O)[O-])CC3)C=C2)CC1	REAL300004438187	1	50	0.0	-42.48	381.94	6.27	-36.21
O=C([O-])C[NH+]1CCN(C2=CC=C(NC(=O)CC3CCC4CC4C3)C=C2)CC1	REAL300004438188	1	56	0.0	-36.65	409.26	9.85	-26.80
CC1=NSC(C(=O)NC2=CC=C(N3CC[NH+](CC(=O)[O-])CC3)C=C2)=C1	REAL300004438189	1	45	0.0	-39.52	366.31	6.51	-33.01
CC(C)C1=C(C(=O)NC2=CC=C(N3CC[NH+](CC(=O)[O-])CC3)C=C2)C=CN1	REAL300004438190	1	53	0.0	-40.61	404.03	8.04	-32.57
O=C([O-])C[NH+]1CCN(C2=CC=C(NC(=O)C3=C4C=CC=CN4C=N3)C=C2)CC1	REAL300004438191	1	49	0.0	-44.51	385.64	9.58	-34.93
CC1=CC=CN2N=C(C(=O)NC3=CC=C(N4CC[NH+](CC(=O)[O-])CC4)C=C3)C=C12	REAL300004438192	1	52	0.0	-42.73	409.35	8.58	-34.15
CN1N=CC2=NC=C(C(=O)NC3=CC=C(N4CC[NH+](CC(=O)[O-])CC4)C=C3)C=C21	REAL300004438193	1	51	0.0	-42.53	401.53	6.31	-36.22
CCOCCOCCC(=O)NC1=CC=C(N2CC[NH+](CC(=O)[O-])CC2)C=C1	REAL300004438194	1	56	0.0	-38.15	432.98	6.24	-31.91
CC1(OCC(=O)NC2=CC=C(N3CC[NH+](CC(=O)[O-])CC3)C=C2)CCOCC1	REAL300004438195	1	57	0.0	-40.29	421.75	6.90	-33.39
O=C([O-])C[NH+]1CCN(C2=CC=C(NC(=O)[C@@H]3C[C@H]3C3CCCO3)C=C2)CC1	REAL300004438196	1	54	0.0	-37.70	410.56	7.72	-29.98
CC1=CSC(CC(=O)NC2=CC=C(N3CC[NH+](CC(=O)[O-])CC3)C=C2)=C1	REAL300004438197	1	49	0.0	-38.17	393.86	8.74	-29.43
O=C([O-])C[NH+]1CCN(C2=CC=C(NC(=O)C3CC=CCO3)C=C2)CC1	REAL300004438198	1	48	0.0	-40.00	367.79	7.13	-32.87
NS(=O)(=O)CCCC(=O)NC1=CC=C(N2CC[NH+](CC(=O)[O-])CC2)C=C1	REAL300004438199	1	50	0.0	-50.07	400.35	1.74	-48.33
CCC[N@@H+]1CCCC(C(=O)NC2=CC=C(N3CCN(CC(=O)[O-])CC3)C=C2)C1	REAL300004438200	0	60	0.0	-73.83	439.24	7.56	-66.27
CCC[N@H+]1CCCC(C(=O)NC2=CC=C(N3CCN(CC(=O)[O-])CC3)C=C2)C1	REAL300004438200	1	60	0.0	-69.29	433.18	7.74	-61.55
O=C([O-])C[NH+]1CCN(C2=CC=C(NC(=O)C3=CC=CC=C3C3CC3)C=C2)CC1	REAL300004438201	1	53	0.0	-40.02	401.22	10.34	-29.68
O=C([O-])C[NH+]1CCN(C2=CC=C(NC(=O)C=CC3=NC=CS3)C=C2)CC1	REAL300004438202	1	46	0.0	-39.30	379.52	6.82	-32.48
COC1=CC=C(C(=O)NC2=CC=C(N3CC[NH+](CC(=O)[O-])CC3)C=C2)C=C1C	REAL300004438203	1	53	0.0	-39.08	406.84	8.33	-30.75
COC1=C(C(=O)NC2=CC=C(N3CC[NH+](CC(=O)[O-])CC3)C=C2)C=CS1	REAL300004438204	1	47	0.0	-43.74	378.56	7.62	-36.12
C=C(C)CCCC(=O)NC1=CC=C(N2CC[NH+](CC(=O)[O-])CC2)C=C1	REAL300004438205	1	52	0.0	-37.19	399.14	8.74	-28.45
COCC1(CC(=O)NC2=CC=C(N3CC[NH+](CC(=O)[O-])CC3)C=C2)CCCC1	REAL300004438206	1	59	0.0	-35.70	430.93	8.25	-27.45
N#CC1(C(=O)NC2=CC=C(N3CC[NH+](CC(=O)[O-])CC3)C=C2)CC=CC1	REAL300004438207	1	48	0.0	-39.51	376.18	7.85	-31.66
C[C@H](CC1CCCCC1)C(=O)NC1=CC=C(N2CC[NH+](CC(=O)[O-])CC2)C=C1	REAL300004438208	1	61	0.0	-36.21	439.32	10.51	-25.70
CC1=CC(COCC(=O)NC2=CC=C(N3CC[NH+](CC(=O)[O-])CC3)C=C2)=NO1	REAL300004438209	1	52	0.0	-42.33	412.65	7.44	-34.89
CCCN1C=C(C(=O)NC2=CC=C(N3CC[NH+](CC(=O)[O-])CC3)C=C2)C(C)=N1	REAL300004438210	1	55	0.0	-44.52	423.53	8.25	-36.27
CCCN1N=CC(C(=O)NC2=CC=C(N3CC[NH+](CC(=O)[O-])CC3)C=C2)=C1C	REAL300004438211	1	55	0.0	-40.61	421.27	8.15	-32.46
O=C([O-])C[NH+]1CCN(C2=CC=C(NC(=O)COC3=CC=CC=N3)C=C2)CC1	REAL300004438212	1	49	0.0	-43.37	388.13	6.20	-37.17
CC(C)C[N@@H+]1CCCC1C(=O)NC1=CC=C(N2CCN(CC(=O)[O-])CC2)C=C1	REAL300004438213	0	60	0.0	-72.48	439.74	7.68	-64.80
CC(C)C[N@H+]1CCCC1C(=O)NC1=CC=C(N2CCN(CC(=O)[O-])CC2)C=C1	REAL300004438213	1	60	0.0	-74.85	429.96	7.63	-67.22
O=C([O-])CN1CCN(C2=CC=C(NC(=O)C[NH+]3CCC(CO)CC3)C=C2)CC1	REAL300004438214	1	58	0.0	-79.08	429.24	3.66	-75.42
CC(C)(C(=O)NC1=CC=C(N2CC[NH+](CC(=O)[O-])CC2)C=C1)C1CCCO1	REAL300004438216	1	56	0.0	-42.46	409.42	8.09	-34.37
O=C([O-])C[NH+]1CCN(C2=CC=C(NC(=O)C3CC4(C3)CC3(CCC3)C4)C=C2)CC1	REAL300004438217	1	60	0.0	-36.02	446.44	10.96	-25.06
C=C(C)CCC(=O)NC1=CC=C(N2CC[NH+](CC(=O)[O-])CC2)C=C1	REAL300004438218	1	49	0.0	-36.24	377.90	7.97	-28.27
CCC(C(=O)NC1=CC=C(N2CC[NH+](CC(=O)[O-])CC2)C=C1)C(C)C	REAL300004438219	1	54	0.0	-38.45	391.21	8.70	-29.75
O=C([O-])C[NH+]1CCN(C2=CC=C(NC(=O)C3=C4SC=CC4=NC=C3)C=C2)CC1	REAL300004438220	1	48	0.0	-44.19	387.16	7.79	-36.40
O=C([O-])C[NH+]1CCN(C2=CC=C(NC(=O)C3=COC4=C3COC4)C=C2)CC1	REAL300004438221	1	48	0.0	-44.68	376.87	5.72	-38.96
C=CCC1=CC=CC=C1C(=O)NC1=CC=C(N2CC[NH+](CC(=O)[O-])CC2)C=C1	REAL300004438222	1	53	0.0	-39.17	405.01	10.22	-28.95
CC1(C)C2CCC1(C(=O)NC1=CC=C(N3CC[NH+](CC(=O)[O-])CC3)C=C1)CC2	REAL300004438223	1	59	0.0	-35.95	414.86	9.83	-26.12
O=C([O-])C[NH+]1CCN(C2=CC=C(NC(=O)C3(C4CCCO4)CCC3)C=C2)CC1	REAL300004438224	1	57	0.0	-36.83	421.50	8.12	-28.71
O=C([O-])C[NH+]1CCN(C2=CC=C(NC(=O)C3=CC=C(C4CCC4)N=C3)C=C2)CC1	REAL300004438225	1	55	0.0	-39.69	417.46	9.02	-30.67
CC1=CN2C=C(C(=O)NC3=CC=C(N4CC[NH+](CC(=O)[O-])CC4)C=C3)SC2=N1	REAL300004438226	1	49	0.0	-41.22	399.33	8.76	-32.46
O=C([O-])C[NH+]1CCN(C2=CC=C(NC(=O)CCC3=CON=C3)C=C2)CC1	REAL300004438227	1	48	0.0	-39.68	378.38	7.16	-32.52
CC1=CC(C2CC2)=NC=C1C(=O)NC1=CC=C(N2CC[NH+](CC(=O)[O-])CC2)C=C1	REAL300004438228	1	55	0.0	-39.20	418.41	9.24	-29.96
O=C([O-])C[NH+]1CCN(C2=CC=C(NC(=O)C3C4CCOCC43)C=C2)CC1	REAL300004438229	1	51	0.0	-41.01	375.91	7.93	-33.08
O=C([O-])C[NH+]1CCN(C2=CC=C(NC(=O)[C@@H]3C[C@H]3C3=CC=NC=C3)C=C2)CC1	REAL300004438230	1	52	0.0	-39.34	405.19	8.58	-30.76
CC1=CC=C(C(C)CC(=O)NC2=CC=C(N3CC[NH+](CC(=O)[O-])CC3)C=C2)C=C1	REAL300004438232	1	58	0.0	-36.46	438.24	10.88	-25.58
CCC1=C(C(=O)NC2=CC=C(N3CC[NH+](CC(=O)[O-])CC3)C=C2)C=C(C)O1	REAL300004438233	1	52	0.0	-39.59	402.45	8.66	-30.93
O=C([O-])C[NH+]1CCN(C2=CC=C(NC(=O)C3=CC=C(Cl)N3)C=C2)CC1	REAL300004438234	1	44	0.0	-39.27	361.56	6.47	-32.80
CC1=C(C)NC(C(=O)NC2=CC=C(N3CC[NH+](CC(=O)[O-])CC3)C=C2)=C1	REAL300004438235	1	50	0.0	-42.15	385.94	7.25	-34.90
CN1N=NC2=CC=CC(C(=O)NC3=CC=C(N4CC[NH+](CC(=O)[O-])CC4)C=C3)=C21	REAL300004438236	1	51	0.0	-44.75	396.35	6.51	-38.24
CN1C=CC([C@@H]2C[C@H]2C(=O)NC2=CC=C(N3CC[NH+](CC(=O)[O-])CC3)C=C2)=N1	REAL300004438237	1	53	0.0	-45.63	414.77	8.07	-37.56
CC(C(=O)NC1=CC=C(N2CC[NH+](CC(=O)[O-])CC2)C=C1)=C1CC1	REAL300004438238	1	47	0.0	-40.25	364.69	8.23	-32.02
O=C([O-])C[NH+]1CCN(C2=CC=C(NC(=O)C3=C(C4CC4)OC=N3)C=C2)CC1	REAL300004438239	1	49	0.0	-39.85	386.16	5.26	-34.59
CCC1=CC(C(=O)NC2=CC=C(N3CC[NH+](CC(=O)[O-])CC3)C=C2)=C(C)O1	REAL300004438240	1	52	0.0	-39.55	402.46	8.67	-30.88
CCC(F)(F)C(C)(C)C(=O)NC1=CC=C(N2CC[NH+](CC(=O)[O-])CC2)C=C1	REAL300004438241	1	54	0.0	-41.66	403.39	8.51	-33.15
COC(C(=O)NC1=CC=C(N2CC[NH+](CC(=O)[O-])CC2)C=C1)C1CCCOC1	REAL300004438242	1	57	0.0	-39.00	425.51	6.90	-32.10
CN1C=CC2=CC(C(=O)NC3=CC=C(N4CC[NH+](CC(=O)[O-])CC4)C=C3)=CC=C21	REAL300004438243	1	53	0.0	-44.22	411.01	10.04	-34.18
O=C([O-])C[NH+]1CCN(C2=CC=C(NC(=O)C3=C(F)C=C4OC=CC4=C3)C=C2)CC1	REAL300004438244	1	49	0.0	-45.07	389.24	8.70	-36.37
CCC(C)(C)CCCC(=O)NC1=CC=C(N2CC[NH+](CC(=O)[O-])CC2)C=C1	REAL300004438245	1	60	0.0	-36.24	434.43	9.71	-26.53
CC1=CC=C([C@@H]2C[C@H]2C(=O)NC2=CC=C(N3CC[NH+](CC(=O)[O-])CC3)C=C2)C=C1	REAL300004438246	1	56	0.0	-38.25	431.33	10.98	-27.27
O=C([O-])C[NH+]1CCN(C2=CC=C(NC(=O)C3CCCNS3(=O)=O)C=C2)CC1	REAL300004438247	1	51	0.0	-45.02	398.38	2.36	-42.66
CCCC1=CC(C(=O)NC2=CC=C(N3CC[NH+](CC(=O)[O-])CC3)C=C2)=C(C)O1	REAL300004438248	1	55	0.0	-39.31	423.95	9.45	-29.86
CN1C=CC2=CC=NC(C(=O)NC3=CC=C(N4CC[NH+](CC(=O)[O-])CC4)C=C3)=C21	REAL300004438249	1	52	0.0	-43.48	405.45	7.80	-35.68
O=C([O-])C[NH+]1CCN(C2=CC=C(NC(=O)C3=C(C4CCC4)OC=N3)C=C2)CC1	REAL300004438250	1	52	0.0	-38.06	402.11	5.79	-32.27
O=C([O-])C[NH+]1CCN(C2=CC=C(NC(=O)[C@@H]3CC[C@H]4C[C@@H]3CO4)C=C2)CC1	REAL300004438251	1	54	0.0	-40.65	391.15	6.99	-33.66
CC(C)(C)C1=CN=CC(C(=O)NC2=CC=C(N3CC[NH+](CC(=O)[O-])CC3)C=C2)=C1	REAL300004438252	1	57	0.0	-39.68	428.59	8.80	-30.88
O=C([O-])C[NH+]1CCN(C2=CC=C(NC(=O)C3=CC4=NC=CC=C4N=C3)C=C2)CC1	REAL300004438253	1	50	0.0	-44.42	393.69	6.77	-37.65
CC1=C(C(=O)NC2=CC=C(N3CC[NH+](CC(=O)[O-])CC3)C=C2)N=CS1	REAL300004438254	1	45	0.0	-38.95	361.67	6.08	-32.87
CC1(C)CC(C)(C(=O)NC2=CC=C(N3CC[NH+](CC(=O)[O-])CC3)C=C2)C1	REAL300004438255	1	55	0.0	-36.29	401.84	8.73	-27.56
CC(C)C1=C(C(=O)NC2=CC=C(N3CC[NH+](CC(=O)[O-])CC3)C=C2)N(C)N=C1	REAL300004438256	1	55	0.0	-40.14	425.54	7.92	-32.22
O=C([O-])C[NH+]1CCN(C2=CC=C(NC(=O)C3=CSC4=NC=CN34)C=C2)CC1	REAL300004438257	1	46	0.0	-41.51	371.23	7.93	-33.58
CSC(C(=O)NC1=CC=C(N2CC[NH+](CC(=O)[O-])CC2)C=C1)C(C)C	REAL300004438258	1	52	0.0	-36.25	395.11	8.13	-28.12
CN1N=C(C2CCC2)C=C1C(=O)NC1=CC=C(N2CC[NH+](CC(=O)[O-])CC2)C=C1	REAL300004438259	1	56	0.0	-40.47	425.20	8.55	-31.92
CC1=CC(C(=O)NC2=CC=C(N3CC[NH+](CC(=O)[O-])CC3)C=C2)=CC(C)=N1	REAL300004438260	1	51	0.0	-41.59	395.78	7.74	-33.85
CC(C(=O)NC1=CC=C(N2CC[NH+](CC(=O)[O-])CC2)C=C1)C1=CC=C(F)C=C1	REAL300004438261	1	52	0.0	-39.02	404.29	9.57	-29.45
O=C([O-])C[NH+]1CCN(C2=CC=C(NC(=O)C3CCCC4=NC=NN43)C=C2)CC1	REAL300004438262	1	52	0.0	-41.46	395.22	8.67	-32.79
O=C([O-])C[NH+]1CCN(C2=CC=C(NC(=O)CC3(O)CCCOC3)C=C2)CC1	REAL300004438263	1	54	0.0	-40.61	401.08	4.96	-35.65
O=C([O-])C[NH+]1CCN(C2=CC=C(NC(=O)[C@@H]3CCC[C@H]3C(F)(F)F)C=C2)CC1	REAL300004438264	1	52	0.0	-39.39	402.38	8.79	-30.60
CC1CC(C)(C(=O)NC2=CC=C(N3CC[NH+](CC(=O)[O-])CC3)C=C2)C1	REAL300004438265	1	52	0.0	-36.70	383.75	8.15	-28.55
CCOC1=CC=C(CC(=O)NC2=CC=C(N3CC[NH+](CC(=O)[O-])CC3)C=C2)N=C1	REAL300004438266	1	55	0.0	-41.97	426.89	7.53	-34.44
COCC1(C(=O)NC2=CC=C(N3CC[NH+](CC(=O)[O-])CC3)C=C2)CCCO1	REAL300004438267	1	54	0.0	-36.44	409.39	5.55	-30.89
CC1(C)C2CCC1(C(=O)NC1=CC=C(N3CC[NH+](CC(=O)[O-])CC3)C=C1)CC2	REAL300004438268	1	59	0.0	-35.95	414.86	9.83	-26.12
CCC1=CNC=C1C(=O)NC1=CC=C(N2CC[NH+](CC(=O)[O-])CC2)C=C1	REAL300004438269	1	50	0.0	-44.15	385.13	7.59	-36.56
C#CC1(C(=O)NC2=CC=C(N3CC[NH+](CC(=O)[O-])CC3)C=C2)CCCC1	REAL300004438270	1	51	0.0	-39.09	389.58	8.79	-30.30
CN1C=CC(C(C)(C)C(=O)NC2=CC=C(N3CC[NH+](CC(=O)[O-])CC3)C=C2)=N1	REAL300004438271	1	55	0.0	-43.17	418.93	8.02	-35.15
CC1=CN(C(C)C(=O)NC2=CC=C(N3CC[NH+](CC(=O)[O-])CC3)C=C2)N=C1	REAL300004438272	1	52	0.0	-41.93	402.39	7.54	-34.39
CCN1C=C(C(=O)NC2=CC=C(N3CC[NH+](CC(=O)[O-])CC3)C=C2)N=N1	REAL300004438273	1	48	0.0	-40.65	380.01	5.47	-35.18
CCC1=NN(C)C(CC)=C1C(=O)NC1=CC=C(N2CC[NH+](CC(=O)[O-])CC2)C=C1	REAL300004438274	1	58	0.0	-42.49	448.61	8.48	-34.01
O=C([O-])C[NH+]1CCN(C2=CC=C(NC(=O)C3(N4C=CN=N4)CC3)C=C2)CC1	REAL300004438275	1	49	0.0	-42.84	385.24	6.24	-36.60
O=C([O-])C[NH+]1CCN(C2=CC=C(NC(=O)C34CCC(CC3)CC4)C=C2)CC1	REAL300004438276	1	56	0.0	-36.92	403.13	9.36	-27.56
O=C([O-])C[NH+]1CCN(C2=CC=C(NC(=O)C3=CC4=NC=NN4C=C3)C=C2)CC1	REAL300004438277	1	48	0.0	-47.25	379.40	8.69	-38.56
O=C([O-])C[NH+]1CCN(C2=CC=C(NC(=O)C3=CC=NS3)C=C2)CC1	REAL300004438278	1	42	0.0	-39.57	344.59	5.92	-33.65
CN1N=CC2=C(C(=O)NC3=CC=C(N4CC[NH+](CC(=O)[O-])CC4)C=C3)N=CN=C21	REAL300004438279	1	50	0.0	-40.17	396.27	7.22	-32.95
CC1=CC=C(Cl)C(C(=O)NC2=CC=C(N3CC[NH+](CC(=O)[O-])CC3)C=C2)=C1	REAL300004438280	1	49	0.0	-41.56	391.03	9.47	-32.09
CCC(CCOC)C(=O)NC1=CC=C(N2CC[NH+](CC(=O)[O-])CC2)C=C1	REAL300004438281	1	55	0.0	-38.52	409.57	6.84	-31.68
CN1N=CC=C1CC(=O)NC1=CC=C(N2CC[NH+](CC(=O)[O-])CC2)C=C1	REAL300004438282	1	49	0.0	-43.03	382.25	6.46	-36.57
CCC1=C(C(=O)NC2=CC=C(N3CC[NH+](CC(=O)[O-])CC3)C=C2)N=CS1	REAL300004438283	1	48	0.0	-38.68	383.16	6.84	-31.84
O=C([O-])C[NH+]1CCN(C2=CC=C(NC(=O)C3=CN=C4SC=CN34)C=C2)CC1	REAL300004438284	1	46	0.0	-44.73	370.99	7.91	-36.82
CC1=NC=C(CCC(=O)NC2=CC=C(N3CC[NH+](CC(=O)[O-])CC3)C=C2)S1	REAL300004438285	1	51	0.0	-38.32	410.10	7.71	-30.61
CC1(C(=O)NC2=CC=C(N3CC[NH+](CC(=O)[O-])CC3)C=C2)CC2=CC=CC=C2C1	REAL300004438286	1	56	0.0	-37.28	423.08	10.54	-26.74
CCCN1C=CC(C(=O)NC2=CC=C(N3CC[NH+](CC(=O)[O-])CC3)C=C2)=N1	REAL300004438287	1	52	0.0	-41.37	405.52	7.70	-33.67
CCC(C)N1N=CC=C1C(=O)NC1=CC=C(N2CC[NH+](CC(=O)[O-])CC2)C=C1	REAL300004438288	1	55	0.0	-38.43	417.41	8.23	-30.20
C[C@H](CC(F)(F)F)C(=O)NC1=CC=C(N2CC[NH+](CC(=O)[O-])CC2)C=C1	REAL300004438289	1	48	0.0	-36.06	375.24	7.62	-28.44
CCN1C=CC=C1C(=O)NC1=CC=C(N2CC[NH+](CC(=O)[O-])CC2)C=C1	REAL300004438290	1	50	0.0	-39.64	383.62	8.60	-31.04
CC1=C(O)C=CC(C(=O)NC2=CC=C(N3CC[NH+](CC(=O)[O-])CC3)C=C2)=C1C	REAL300004438291	1	53	0.0	-40.63	400.54	6.75	-33.88
O=C([O-])C[NH+]1CCN(C2=CC=C(NC(=O)[C@@H]3C[C@@H]4[C@H](C3)C4(F)F)C=C2)CC1	REAL300004438292	1	50	0.0	-40.10	385.74	8.72	-31.38
O=C([O-])C[NH+]1CCN(C2=CC=C(NC(=O)C3=CC4=C(CCCC4)O3)C=C2)CC1	REAL300004438293	1	53	0.0	-39.32	405.12	8.97	-30.35
COCC1=NOC(C(=O)NC2=CC=C(N3CC[NH+](CC(=O)[O-])CC3)C=C2)=C1	REAL300004438294	1	49	0.0	-38.72	390.94	5.40	-33.32
N#CC1(C(=O)NC2=CC=C(N3CC[NH+](CC(=O)[O-])CC3)C=C2)CC12CCOCC2	REAL300004438295	1	55	0.0	-38.91	419.23	7.58	-31.33
N#CC1(C(=O)NC2=CC=C(N3CC[NH+](CC(=O)[O-])CC3)C=C2)CC12CCC2	REAL300004438296	1	51	0.0	-36.39	398.83	8.88	-27.51
O=C([O-])C[NH+]1CCN(C2=CC=C(NC(=O)C(F)(F)C3=CC=CN=C3)C=C2)CC1	REAL300004438297	1	48	0.0	-37.89	386.66	7.27	-30.62
O=C([O-])C[NH+]1CCN(C2=CC=C(NC(=O)C3CC3F)C=C2)CC1	REAL300004438298	1	43	0.0	-35.90	339.30	6.84	-29.06
O=C([O-])C[NH+]1CCN(C2=CC=C(NC(=O)C3CC4(C3)CCOC4)C=C2)CC1	REAL300004438299	1	54	0.0	-37.73	403.95	7.08	-30.65
CCC(O)(C(=O)NC1=CC=C(N2CC[NH+](CC(=O)[O-])CC2)C=C1)C1=CC=CC=C1	REAL300004438300	1	56	0.0	-37.02	421.08	7.55	-29.47
O=C([O-])C[NH+]1CCN(C2=CC=C(NC(=O)C3=CC=C4CCCC4=N3)C=C2)CC1	REAL300004438301	1	52	0.0	-39.56	400.09	8.43	-31.13
O=C([O-])C[NH+]1CCN(C2=CC=C(NC(=O)C3=COC4=C3CCCC4)C=C2)CC1	REAL300004438302	1	53	0.0	-42.95	402.25	8.96	-33.99
CC(C)(C)C1=NOC(C(=O)NC2=CC=C(N3CC[NH+](CC(=O)[O-])CC3)C=C2)=C1	REAL300004438303	1	54	0.0	-37.77	418.65	8.17	-29.60
CCC1(CC)CC(C(=O)NC2=CC=C(N3CC[NH+](CC(=O)[O-])CC3)C=C2)C1	REAL300004438304	1	58	0.0	-36.01	423.10	9.55	-26.46
O=C([O-])C[NH+]1CCN(C2=CC=C(NC(=O)CN3N=CN=N3)C=C2)CC1	REAL300004438305	1	44	0.0	-44.66	352.31	5.14	-39.52
CC1=NC2=NC=NN2C(C(=O)NC2=CC=C(N3CC[NH+](CC(=O)[O-])CC3)C=C2)=C1	REAL300004438306	1	50	0.0	-42.01	394.02	10.19	-31.82
CC1(C)[C@@H]2C[C@@H](C(=O)NC3=CC=C(N4CC[NH+](CC(=O)[O-])CC4)C=C3)C[C@@H]21	REAL300004438307	1	56	0.0	-36.91	410.70	9.54	-27.37
O=C([O-])C[NH+]1CCN(C2=CC=C(NC(=O)[C@@H]3C[C@H]3C3=CC=CC=N3)C=C2)CC1	REAL300004438308	1	52	0.0	-43.97	405.00	8.49	-35.48
CC(=O)N1CSC[C@H]1C(=O)NC1=CC=C(N2CC[NH+](CC(=O)[O-])CC2)C=C1	REAL300004438309	1	51	0.0	-43.48	399.21	7.39	-36.09
CC(C)=CCCC(=O)NC1=CC=C(N2CC[NH+](CC(=O)[O-])CC2)C=C1	REAL300004438310	1	52	0.0	-36.33	395.75	8.75	-27.58
COC1=CC=NC=C1C(=O)NC1=CC=C(N2CC[NH+](CC(=O)[O-])CC2)C=C1	REAL300004438311	1	49	0.0	-43.37	380.03	6.95	-36.42
O=C([O-])C[NH+]1CCN(C2=CC=C(NC(=O)C3=NN4CCNC(=O)C4=C3)C=C2)CC1	REAL300004438312	1	51	0.0	-48.20	402.14	3.64	-44.56
CC1=C(C)OC(CCC(=O)NC2=CC=C(N3CC[NH+](CC(=O)[O-])CC3)C=C2)=N1	REAL300004438313	1	54	0.0	-39.85	421.96	5.90	-33.95
O=C([O-])C[NH+]1CCN(C2=CC=C(NC(=O)C3=C4CCCC4=NNC3=O)C=C2)CC1	REAL300004438314	1	52	0.0	-39.53	397.92	5.97	-33.56
O=C([O-])C[NH+]1CCN(C2=CC=C(NC(=O)C34OC5C6COCC5C3C64)C=C2)CC1	REAL300004438315	1	54	0.0	-37.44	404.92	6.10	-31.34
CC1=NC=C(CC(=O)NC2=CC=C(N3CC[NH+](CC(=O)[O-])CC3)C=C2)S1	REAL300004438316	1	48	0.0	-40.46	388.69	6.93	-33.53
CC1=CC2=C(C=C(C(=O)NC3=CC=C(N4CC[NH+](CC(=O)[O-])CC4)C=C3)N2)S1	REAL300004438317	1	50	0.0	-41.67	403.11	8.08	-33.59
CC12CC(C(=O)NC3=CC=C(N4CC[NH+](CC(=O)[O-])CC4)C=C3)(C1)C(C)(C)O2	REAL300004438318	1	57	0.0	-37.73	419.79	7.50	-30.23
CC(C)(C(=O)NC1=CC=C(N2CC[NH+](CC(=O)[O-])CC2)C=C1)N1C=NN=N1	REAL300004438319	1	50	0.0	-49.78	385.62	6.48	-43.30
CC(C)(C(=O)NC1=CC=C(N2CC[NH+](CC(=O)[O-])CC2)C=C1)C1=CN=CN=C1	REAL300004438320	1	53	0.0	-40.77	402.60	7.82	-32.95
COCC1(C(=O)NC2=CC=C(N3CC[NH+](CC(=O)[O-])CC3)C=C2)CC=CC1	REAL300004438321	1	54	0.0	-38.53	405.87	7.90	-30.63
CCCC(CC)CC(=O)NC1=CC=C(N2CC[NH+](CC(=O)[O-])CC2)C=C1	REAL300004438322	1	57	0.0	-35.87	414.27	9.28	-26.59
O=C([O-])C[NH+]1CCN(C2=CC=C(NC(=O)C3=COC4=C3CSC4)C=C2)CC1	REAL300004438323	1	48	0.0	-44.22	387.08	7.89	-36.33
CC1=CC=C2OC=C(C(=O)NC3=CC=C(N4CC[NH+](CC(=O)[O-])CC4)C=C3)C2=C1	REAL300004438324	1	52	0.0	-45.25	407.48	9.29	-35.96
CC1=CC=C2C(C(=O)NC3=CC=C(N4CC[NH+](CC(=O)[O-])CC4)C=C3)=COC2=C1	REAL300004438325	1	52	0.0	-44.82	407.45	9.30	-35.52
COCC1=C(C(=O)NC2=CC=C(N3CC[NH+](CC(=O)[O-])CC3)C=C2)OC=C1	REAL300004438326	1	50	0.0	-40.03	393.85	6.11	-33.92
O=C([O-])C[NH+]1CCN(C2=CC=C(NC(=O)C3=CN(CCCF)N=N3)C=C2)CC1	REAL300004438327	1	51	0.0	-42.99	408.11	6.36	-36.63
CN1N=CC2=C1SC(C(=O)NC1=CC=C(N3CC[NH+](CC(=O)[O-])CC3)C=C1)=C2	REAL300004438328	1	49	0.0	-41.77	398.78	7.40	-34.37
O=C([O-])C[NH+]1CCN(C2=CC=C(NC(=O)C3CC4C=CCC(C4)C3)C=C2)CC1	REAL300004438329	1	57	0.0	-38.14	388.66	10.04	-28.10
COC1=CN=CC(C(=O)NC2=CC=C(N3CC[NH+](CC(=O)[O-])CC3)C=C2)=C1	REAL300004438330	1	49	0.0	-41.75	381.93	5.76	-35.99
CC(C)[N@@H+]1CCCC(C(=O)NC2=CC=C(N3CCN(CC(=O)[O-])CC3)C=C2)C1	REAL300004438331	0	60	0.0	-67.74	428.34	7.51	-60.23
CC(C)[N@H+]1CCCC(C(=O)NC2=CC=C(N3CCN(CC(=O)[O-])CC3)C=C2)C1	REAL300004438331	1	60	0.0	-68.48	428.33	7.51	-60.97
C[C@@H]1[C@@H](C(=O)NC2=CC=C(N3CC[NH+](CC(=O)[O-])CC3)C=C2)C1(F)F	REAL300004438332	1	46	0.0	-38.35	365.08	7.54	-30.81
COC(C(=O)NC1=CC=C(N2CC[NH+](CC(=O)[O-])CC2)C=C1)C1CC(F)(F)C1	REAL300004438333	1	53	0.0	-41.33	408.25	8.08	-33.25
O=C([O-])C[NH+]1CCN(C2=CC=C(NC(=O)COC3CCCOC3)C=C2)CC1	REAL300004438334	1	54	0.0	-39.79	409.55	6.49	-33.30
CC(C)(C)C1(C)CC(C(=O)NC2=CC=C(N3CC[NH+](CC(=O)[O-])CC3)C=C2)C1	REAL300004438335	1	61	0.0	-35.82	435.75	9.73	-26.09
CC1=CC(CCC(=O)NC2=CC=C(N3CC[NH+](CC(=O)[O-])CC3)C=C2)=NN1C	REAL300004438336	1	55	0.0	-39.86	425.70	7.92	-31.94
O=C([O-])C[NH+]1CCN(C2=CC=C(NC(=O)C3C=CCC3)C=C2)CC1	REAL300004438337	1	47	0.0	-36.71	357.36	7.79	-28.92
O=C([O-])C[NH+]1CCN(C2=CC=C(NC(=O)C3=CC=CC=C3C(F)F)C=C2)CC1	REAL300004438338	1	49	0.0	-45.03	382.65	9.22	-35.81
O=C([O-])C[NH+]1CCN(C2=CC=C(NC(=O)C(O)C3CCCCCC3)C=C2)CC1	REAL300004438339	1	59	0.0	-36.62	422.58	7.46	-29.16
CCC1=C(C(=O)NC2=CC=C(N3CC[NH+](CC(=O)[O-])CC3)C=C2)C=NN1CC	REAL300004438340	1	55	0.0	-40.62	422.09	8.12	-32.50
CCC(CC(=O)NC1=CC=C(N2CC[NH+](CC(=O)[O-])CC2)C=C1)C1CC1	REAL300004438341	1	55	0.0	-35.64	409.76	9.46	-26.18
O=C([O-])C[NH+]1CCN(C2=CC=C(NC(=O)C3=CC=C4CCOCC4=C3)C=C2)CC1	REAL300004438342	1	54	0.0	-41.93	411.10	8.35	-33.58
CC(=CC1CC1)C(=O)NC1=CC=C(N2CC[NH+](CC(=O)[O-])CC2)C=C1	REAL300004438343	1	50	0.0	-39.65	381.14	8.80	-30.85
CC1=NN=C(CCC(=O)NC2=CC=C(N3CC[NH+](CC(=O)[O-])CC3)C=C2)N1C	REAL300004438344	1	54	0.0	-45.00	418.79	8.60	-36.40
O=C([O-])C[NH+]1CCN(C2=CC=C(NC(=O)C3CCC4=NN=NN4C3)C=C2)CC1	REAL300004438345	1	51	0.0	-45.67	390.90	6.01	-39.66
O=C([O-])C[NH+]1CCN(C2=CC=C(NC(=O)CN3N=NN=C3C3CC3)C=C2)CC1	REAL300004438347	1	51	0.0	-48.37	404.64	6.88	-41.49
CC1=CC=C(C(=O)C(=O)NC2=CC=C(N3CC[NH+](CC(=O)[O-])CC3)C=C2)C=C1	REAL300004438348	1	51	0.0	-35.57	399.51	8.80	-26.77
O=C([O-])C[NH+]1CCN(C2=CC=C(NC(=O)C=CC3=CC=NC=N3)C=C2)CC1	REAL300004438349	1	48	0.0	-40.75	384.25	7.77	-32.98
CC(C)C1=NC(C(=O)NC2=CC=C(N3CC[NH+](CC(=O)[O-])CC3)C=C2)=CO1	REAL300004438350	1	51	0.0	-38.72	400.40	4.99	-33.73
CCC(C(=O)NC1=CC=C(N2CC[NH+](CC(=O)[O-])CC2)C=C1)C1CCOCC1	REAL300004438351	1	59	0.0	-36.44	421.47	7.90	-28.54
C=CCC1(C(=O)NC2=CC=C(N3CC[NH+](CC(=O)[O-])CC3)C=C2)CC1	REAL300004438352	1	50	0.0	-39.34	387.82	8.55	-30.79
C=CCC1(C(=O)NC2=CC=C(N3CC[NH+](CC(=O)[O-])CC3)C=C2)CC=CC1	REAL300004438353	1	54	0.0	-36.36	404.13	9.79	-26.57
O=C([O-])C[NH+]1CCN(C2=CC=C(NC(=O)C3=CON=C3C3CCC3)C=C2)CC1	REAL300004438354	1	52	0.0	-43.30	402.39	8.38	-34.92
O=C([O-])C[NH+]1CCN(C2=CC=C(NC(=O)C(F)CC3CCCC3)C=C2)CC1	REAL300004438355	1	55	0.0	-37.77	411.50	9.33	-28.44
O=C([O-])C[NH+]1CCN(C2=CC=C(NC(=O)C34CCCC3CC(=O)CC4)C=C2)CC1	REAL300004438356	1	58	0.0	-39.64	415.55	9.23	-30.41
O=C([O-])C[NH+]1CCN(C2=CC=C(NC(=O)C3(C4CCCO4)CC3)C=C2)CC1	REAL300004438357	1	54	0.0	-36.84	403.92	7.78	-29.06
O=C([O-])C[NH+]1CCN(C2=CC=C(NC(=O)C3CC4(C3)CCCO4)C=C2)CC1	REAL300004438358	1	54	0.0	-39.39	404.59	7.30	-32.09
COCC1(C(=O)NC2=CC=C(N3CC[NH+](CC(=O)[O-])CC3)C=C2)C=CCC1	REAL300004438359	1	54	0.0	-36.34	406.70	7.87	-28.47
CC1=NN(C(C)C)C(C)=C1C(=O)NC1=CC=C(N2CC[NH+](CC(=O)[O-])CC2)C=C1	REAL300004438360	1	58	0.0	-42.43	447.20	8.57	-33.86
COC1C[C@@H]2CC(C(=O)NC3=CC=C(N4CC[NH+](CC(=O)[O-])CC4)C=C3)C[C@H]12	REAL300004438361	1	57	0.0	-37.85	419.16	8.45	-29.40
O=C([O-])C[NH+]1CCN(C2=CC=C(NC(=O)[C@H]3CCC4=CC=CC=C43)C=C2)CC1	REAL300004438362	1	53	0.0	-37.52	400.24	10.23	-27.29
CC1(C)C2CCC1(CC(=O)NC1=CC=C(N3CC[NH+](CC(=O)[O-])CC3)C=C1)CC2	REAL300004438363	1	62	0.0	-38.47	434.34	10.22	-28.25
O=C([O-])C[NH+]1CCN(C2=CC=C(NC(=O)C3=C4C=CNC4=NC=C3)C=C2)CC1	REAL300004438364	1	49	0.0	-44.92	381.82	7.55	-37.37
CC1=CC2=C(C(=O)NC3=CC=C(N4CC[NH+](CC(=O)[O-])CC4)C=C3)C=CC=C2O1	REAL300004438365	1	52	0.0	-44.56	404.13	9.44	-35.12
O=C([O-])C[NH+]1CCN(C2=CC=C(NC(=O)C3CCC4(CCC4)CC3)C=C2)CC1	REAL300004438366	1	59	0.0	-36.09	426.76	10.15	-25.94
O=C([O-])C[NH+]1CCN(C2=CC=C(NC(=O)C3=C4C=CSC4=CC=C3)C=C2)CC1	REAL300004438367	1	49	0.0	-42.25	390.02	9.61	-32.64
CC1(C(=O)NC2=CC=C(N3CC[NH+](CC(=O)[O-])CC3)C=C2)CC(F)C1	REAL300004438368	1	49	0.0	-36.07	370.56	7.82	-28.25
O=C([O-])C[NH+]1CCN(C2=CC=C(NC(=O)C3=CC=C4C=CSC4=C3)C=C2)CC1	REAL300004438369	1	49	0.0	-42.54	394.27	9.66	-32.88
CC1CCC(C)(C(=O)NC2=CC=C(N3CC[NH+](CC(=O)[O-])CC3)C=C2)C1	REAL300004438370	1	55	0.0	-36.05	403.26	9.02	-27.03
CCC1=C(C(=O)NC2=CC=C(N3CC[NH+](CC(=O)[O-])CC3)C=C2)C(C)=CO1	REAL300004438371	1	52	0.0	-40.84	407.37	8.46	-32.38
COC1=CC(C(=O)NC2=CC=C(N3CC[NH+](CC(=O)[O-])CC3)C=C2)=CC(C)=N1	REAL300004438372	1	52	0.0	-39.99	406.37	5.62	-34.37
O=C([O-])C[NH+]1CCN(C2=CC=C(NC(=O)C34CCCC3CCC4)C=C2)CC1	REAL300004438373	1	56	0.0	-36.49	404.88	9.48	-27.01
CCSC(C)C(=O)NC1=CC=C(N2CC[NH+](CC(=O)[O-])CC2)C=C1	REAL300004438374	1	49	0.0	-38.54	384.96	7.86	-30.68
O=C([O-])C[NH+]1CCN(C2=CC=C(NC(=O)CC3COCCO3)C=C2)CC1	REAL300004438375	1	51	0.0	-40.21	386.98	5.85	-34.36
COCCC(C)(C)CC(=O)NC1=CC=C(N2CC[NH+](CC(=O)[O-])CC2)C=C1	REAL300004438376	1	58	0.0	-36.00	423.07	7.41	-28.59
CC(C)(CC(=O)NC1=CC=C(N2CC[NH+](CC(=O)[O-])CC2)C=C1)C(C)(F)F	REAL300004438377	1	54	0.0	-34.97	398.93	8.42	-26.55
CCC1(C)CC(C(=O)NC2=CC=C(N3CC[NH+](CC(=O)[O-])CC3)C=C2)C1	REAL300004438378	1	55	0.0	-36.14	406.26	8.99	-27.15
O=C([O-])C[NH+]1CCN(C2=CC=C(NC(=O)CCC=CBr)C=C2)CC1	REAL300004438379	1	46	0.0	-36.80	377.77	8.02	-28.78
CC(CC(=O)NC1=CC=C(N2CC[NH+](CC(=O)[O-])CC2)C=C1)C(F)F	REAL300004438380	1	48	0.0	-38.39	371.61	7.55	-30.84
CC1=CC(C(=O)NC2=CC=C(N3CC[NH+](CC(=O)[O-])CC3)C=C2)=C(C)C=N1	REAL300004438381	1	51	0.0	-40.44	390.40	7.80	-32.64
CC1=CC(F)=CC(C(C)C(=O)NC2=CC=C(N3CC[NH+](CC(=O)[O-])CC3)C=C2)=C1	REAL300004438382	1	55	0.0	-40.14	425.70	10.24	-29.90
C[C@@H]1C[C@H]1C(=O)NC1=CC=C(N2CC[NH+](CC(=O)[O-])CC2)C=C1	REAL300004438383	1	46	0.0	-37.34	354.36	7.44	-29.90
O=C([O-])C[NH+]1CCN(C2=CC=C(NC(=O)C3CCCC4=CC=NN43)C=C2)CC1	REAL300004438384	1	53	0.0	-37.86	401.18	7.95	-29.91
O=C([O-])C[NH+]1CCN(C2=CC=C(NC(=O)C3=CN=C4CCCC4=C3)C=C2)CC1	REAL300004438385	1	52	0.0	-38.62	397.92	8.36	-30.26
CC1(C)CCOC1CC(=O)NC1=CC=C(N2CC[NH+](CC(=O)[O-])CC2)C=C1	REAL300004438386	1	56	0.0	-38.96	412.17	7.82	-31.14
CC1=NC(C2CC2)=NC=C1C(=O)NC1=CC=C(N2CC[NH+](CC(=O)[O-])CC2)C=C1	REAL300004438387	1	54	0.0	-38.39	415.91	8.62	-29.77
CCC1=NC=C(C(=O)NC2=CC=C(N3CC[NH+](CC(=O)[O-])CC3)C=C2)C(C)=N1	REAL300004438388	1	53	0.0	-39.90	407.14	7.53	-32.37
O=C([O-])C[NH+]1CCN(C2=CC=C(NC(=O)CCCC3CCC3)C=C2)CC1	REAL300004438389	1	55	0.0	-36.59	413.21	9.61	-26.98
CC1=NC=NC(C)=C1C(=O)NC1=CC=C(N2CC[NH+](CC(=O)[O-])CC2)C=C1	REAL300004438390	1	50	0.0	-40.07	390.61	7.18	-32.89
CC12CC(C(=O)NC3=CC=C(N4CC[NH+](CC(=O)[O-])CC4)C=C3)(C1)C1(CCC1)O2	REAL300004438391	1	58	0.0	-37.77	429.39	8.32	-29.45
O=C([O-])C[NH+]1CCN(C2=CC=C(NC(=O)[C@@H]3CC[C@H]4[C@@H](C3)C4(F)F)C=C2)CC1	REAL300004438392	1	53	0.0	-42.88	400.32	9.29	-33.59
CC1=CC(C(=O)NC2=CC=C(N3CC[NH+](CC(=O)[O-])CC3)C=C2)=NC(C)=N1	REAL300004438393	1	50	0.0	-38.89	393.14	6.93	-31.96
O=C([O-])C[NH+]1CCN(C2=CC=C(NC(=O)C3=NNC4=CC=C(F)C=C43)C=C2)CC1	REAL300004438394	1	49	0.0	-42.57	392.72	7.00	-35.57
CC1=COC(C(C)C)=C1C(=O)NC1=CC=C(N2CC[NH+](CC(=O)[O-])CC2)C=C1	REAL300004438395	1	55	0.0	-40.79	427.63	9.05	-31.74
O=C([O-])C[NH+]1CCN(C2=CC=C(NC(=O)C3=CN=NN3C3CC3)C=C2)CC1	REAL300004438396	1	49	0.0	-41.23	384.18	6.25	-34.98
CCC1=NC(C)=C(C(=O)NC2=CC=C(N3CC[NH+](CC(=O)[O-])CC3)C=C2)C(C)=N1	REAL300004438397	1	56	0.0	-38.02	433.92	7.76	-30.26
CC1=C(C(=O)NC2=CC=C(N3CC[NH+](CC(=O)[O-])CC3)C=C2)C=NS1	REAL300004438398	1	45	0.0	-39.09	360.63	6.73	-32.36
O=C([O-])C[NH+]1CCN(C2=CC=C(NC(=O)C3=CC(C4CC4)=NNC3=O)C=C2)CC1	REAL300004438399	1	52	0.0	-39.19	407.03	6.34	-32.85
O=C([O-])C[NH+]1CCN(C2=CC=C(NC(=O)C3(C4CCCCO4)CC3)C=C2)CC1	REAL300004438400	1	57	0.0	-36.71	420.77	8.60	-28.11
CC1(C)OCC2=C1NN=C2C(=O)NC1=CC=C(N2CC[NH+](CC(=O)[O-])CC2)C=C1	REAL300004438402	1	54	0.0	-40.93	417.76	5.30	-35.63
O=C([O-])C[NH+]1CCN(C2=CC=C(NC(=O)C=CC3=CN=CC=N3)C=C2)CC1	REAL300004438403	1	48	0.0	-41.33	384.12	6.11	-35.22
O=C([O-])C[NH+]1CCN(C2=CC=C(NC(=O)C3=CN(C4CCCC4)N=C3)C=C2)CC1	REAL300004438404	1	56	0.0	-40.63	425.25	8.68	-31.95
CCCC1=NC(C(=O)NC2=CC=C(N3CC[NH+](CC(=O)[O-])CC3)C=C2)=CS1	REAL300004438405	1	51	0.0	-38.84	409.55	7.52	-31.32
CC1=NN(C)C(C(=O)NC2=CC=C(N3CC[NH+](CC(=O)[O-])CC3)C=C2)=C1Cl	REAL300004438406	1	49	0.0	-42.49	392.51	7.31	-35.18
CC(C)(C)C1=CC=C(C(=O)NC2=CC=C(N3CC[NH+](CC(=O)[O-])CC3)C=C2)N1	REAL300004438407	1	56	0.0	-40.74	426.24	8.42	-32.32
CC(C)(C)C1=NC(C(=O)NC2=CC=C(N3CC[NH+](CC(=O)[O-])CC3)C=C2)=CN1	REAL300004438408	1	55	0.0	-40.10	422.76	7.41	-32.69
O=C([O-])C[NH+]1CCN(C2=CC=C(NC(=O)[C@@H]3CCC4=CC=CC=C43)C=C2)CC1	REAL300004438409	1	53	0.0	-37.05	399.48	10.21	-26.84
O=C([O-])C[NH+]1CCN(C2=CC=C(NC(=O)C3=CC=C4CCOC4=C3)C=C2)CC1	REAL300004438410	1	51	0.0	-44.51	393.21	8.12	-36.39
O=C([O-])C[NH+]1CCN(C2=CC=C(NC(=O)CC3C[C@@H]4COC[C@H]34)C=C2)CC1	REAL300004438411	1	54	0.0	-42.14	402.99	7.30	-34.84
O=C([O-])C[NH+]1CCN(C2=CC=C(NC(=O)CN3N=NC(C4CC4)=N3)C=C2)CC1	REAL300004438412	1	51	0.0	-44.91	405.73	6.51	-38.40
CCN1C=NC(C(=O)NC2=CC=C(N3CC[NH+](CC(=O)[O-])CC3)C=C2)=N1	REAL300004438413	1	48	0.0	-45.98	379.26	7.58	-38.40
C=C(Cl)CCC(=O)NC1=CC=C(N2CC[NH+](CC(=O)[O-])CC2)C=C1	REAL300004438414	1	46	0.0	-36.54	373.31	7.83	-28.71
CC(CC1CCC1)C(=O)NC1=CC=C(N2CC[NH+](CC(=O)[O-])CC2)C=C1	REAL300004438415	1	55	0.0	-36.16	407.87	9.33	-26.83
CCC1=CC=C(C(=O)NC2=CC=C(N3CC[NH+](CC(=O)[O-])CC3)C=C2)N1	REAL300004438416	1	50	0.0	-41.46	387.90	7.38	-34.08
O=C([O-])C[NH+]1CCN(C2=CC=C(NC(=O)C3=CN=C4OC=CC4=C3)C=C2)CC1	REAL300004438417	1	48	0.0	-43.41	379.70	5.56	-37.85
C=CCC(C)(C)CC(=O)NC1=CC=C(N2CC[NH+](CC(=O)[O-])CC2)C=C1	REAL300004438418	1	55	0.0	-35.41	404.33	8.95	-26.46
CCC(CC(=O)NC1=CC=C(N2CC[NH+](CC(=O)[O-])CC2)C=C1)OC	REAL300004438419	1	52	0.0	-37.25	390.53	7.16	-30.09
CC(C)(C)O[C@H]1C[C@@H](C(=O)NC2=CC=C(N3CC[NH+](CC(=O)[O-])CC3)C=C2)C1	REAL300004438420	1	59	0.0	-38.54	439.05	8.38	-30.16
CCC(CC(=O)NC1=CC=C(N2CC[NH+](CC(=O)[O-])CC2)C=C1)C1CCC1	REAL300004438421	1	58	0.0	-36.13	421.39	9.83	-26.30
CC1=NC=CC=C1C=CC(=O)NC1=CC=C(N2CC[NH+](CC(=O)[O-])CC2)C=C1	REAL300004438422	1	52	0.0	-42.65	404.32	8.23	-34.42
CC1=CN=CC=C1C=CC(=O)NC1=CC=C(N2CC[NH+](CC(=O)[O-])CC2)C=C1	REAL300004438423	1	52	0.0	-39.29	404.76	8.24	-31.05
CC(=CC1=CC=CS1)C(=O)NC1=CC=C(N2CC[NH+](CC(=O)[O-])CC2)C=C1	REAL300004438424	1	50	0.0	-40.08	391.46	8.92	-31.16
O=C([O-])C[NH+]1CCN(C2=CC=C(NC(=O)C3CC4CCC(C4)C3)C=C2)CC1	REAL300004438425	1	56	0.0	-39.23	382.46	9.35	-29.88
CC(C)[C@@H]1C[C@H]1C(=O)NC1=CC=C(N2CC[NH+](CC(=O)[O-])CC2)C=C1	REAL300004438426	1	52	0.0	-39.32	394.35	8.73	-30.59
CC1=CC=C(C)C(C(=O)NC2=CC=C(N3CC[NH+](CC(=O)[O-])CC3)C=C2)=N1	REAL300004438427	1	51	0.0	-38.74	392.31	7.84	-30.90
O=C([O-])C[NH+]1CCN(C2=CC=C(NC(=O)[C@H]3C[C@H](N4C=CN=N4)C3)C=C2)CC1	REAL300004438428	1	52	0.0	-44.76	399.75	6.61	-38.15
CCCC1=CC=C(CC(=O)NC2=CC=C(N3CC[NH+](CC(=O)[O-])CC3)C=C2)C=C1	REAL300004438429	1	58	0.0	-37.98	446.38	11.18	-26.80
C=CC1(CC(=O)NC2=CC=C(N3CC[NH+](CC(=O)[O-])CC3)C=C2)CCOCC1	REAL300004438430	1	57	0.0	-36.76	410.10	7.38	-29.38
O=C([O-])C[NH+]1CCN(C2=CC=C(NC(=O)C3=C4C=CNC4=CN=C3)C=C2)CC1	REAL300004438431	1	49	0.0	-44.05	381.18	6.51	-37.54
CC(=CC1=CC=C(F)C=C1)C(=O)NC1=CC=C(N2CC[NH+](CC(=O)[O-])CC2)C=C1	REAL300004438432	1	53	0.0	-40.32	411.53	10.14	-30.18
CCCC1=CC=C(C(=O)NC2=CC=C(N3CC[NH+](CC(=O)[O-])CC3)C=C2)N1	REAL300004438433	1	53	0.0	-41.18	409.39	8.16	-33.02
O=C([O-])C[NH+]1CCN(C2=CC=C(NC(=O)C34CCOC3CCOC4)C=C2)CC1	REAL300004438434	1	55	0.0	-38.20	399.67	6.58	-31.62
O=C([O-])C[NH+]1CCN(C2=CC=C(NC(=O)C(C3CC3)C3CCCO3)C=C2)CC1	REAL300004438435	1	57	0.0	-39.88	420.16	9.49	-30.39
O=C([O-])C[NH+]1CCN(C2=CC=C(NC(=O)[C@@H]3CC=CCC3)C=C2)CC1	REAL300004438437	1	50	0.0	-36.23	375.40	8.42	-27.81
O=C([O-])C[NH+]1CCN(C2=CC=C(NC(=O)C3=CN=CC4=C3CCCC4)C=C2)CC1	REAL300004438438	1	55	0.0	-39.31	409.22	8.99	-30.32
CC1=CC=CN2N=CC(C(=O)NC3=CC=C(N4CC[NH+](CC(=O)[O-])CC4)C=C3)=C12	REAL300004438439	1	52	0.0	-41.19	397.89	8.72	-32.47
O=C([O-])C[NH+]1CCN(C2=CC=C(NC(=O)C3=CC=CC4=CN=NN43)C=C2)CC1	REAL300004438440	1	48	0.0	-43.07	376.71	6.99	-36.08
CC1=C2N=C(C(=O)NC3=CC=C(N4CC[NH+](CC(=O)[O-])CC4)C=C3)C=CN2N=C1	REAL300004438441	1	51	0.0	-40.43	403.88	7.93	-32.50
O=C([O-])C[NH+]1CCN(C2=CC=C(NC(=O)C3=C4SN=CC4=CC=C3)C=C2)CC1	REAL300004438442	1	48	0.0	-48.85	387.36	8.46	-40.39
O=C([O-])C[NH+]1CCN(C2=CC=C(NC(=O)C3=NNC4=C3C[C@H]3C[C@@H]43)C=C2)CC1	REAL300004438443	1	51	0.0	-40.66	396.09	7.35	-33.31
O=C([O-])C[NH+]1CCN(C2=CC=C(NC(=O)C3(N4C=NC=N4)CC3)C=C2)CC1	REAL300004438444	1	49	0.0	-41.22	384.96	8.83	-32.39
CC1=CC=CN=C1C=CC(=O)NC1=CC=C(N2CC[NH+](CC(=O)[O-])CC2)C=C1	REAL300004438445	1	52	0.0	-38.05	406.90	8.49	-29.56
CCC1=CSC=C1C(=O)NC1=CC=C(N2CC[NH+](CC(=O)[O-])CC2)C=C1	REAL300004438446	1	49	0.0	-39.43	386.12	8.62	-30.81
CC(C)C1CC(C(=O)NC2=CC=C(N3CC[NH+](CC(=O)[O-])CC3)C=C2)C1	REAL300004438447	1	55	0.0	-39.26	410.51	9.22	-30.04
CC1=CC=C(C(=O)NC2=CC=C(N3CC[NH+](CC(=O)[O-])CC3)C=C2)C([N+](=O)[O-])=C1	REAL300004438448	1	51	0.0	-50.84	403.08	10.51	-40.33
CC1=CC(C(=O)NC2=CC=C(N3CC[NH+](CC(=O)[O-])CC3)C=C2)=NNC1=O	REAL300004438449	1	48	0.0	-40.08	379.26	4.45	-35.63
O=C([O-])C[NH+]1CCN(C2=CC=C(NC(=O)C3=C4C=CC=CN4N=N3)C=C2)CC1	REAL300004438450	1	48	0.0	-43.90	381.03	6.64	-37.26
CC1CCC(CC(=O)NC2=CC=C(N3CC[NH+](CC(=O)[O-])CC3)C=C2)CC1C	REAL300004438451	1	61	0.0	-35.67	432.84	10.08	-25.59
O=C([O-])C[NH+]1CCN(C2=CC=C(NC(=O)C3=NC=CC4=NC=CC=C43)C=C2)CC1	REAL300004438452	1	50	0.0	-40.01	390.52	6.91	-33.10
CC1=CC=NC(C(=O)NC2=CC=C(N3CC[NH+](CC(=O)[O-])CC3)C=C2)=N1	REAL300004438453	1	47	0.0	-44.40	371.88	6.38	-38.02
O=C([O-])C[NH+]1CCN(C2=CC=C(NC(=O)C3=CSC4=CN=CN43)C=C2)CC1	REAL300004438454	1	46	0.0	-38.29	370.96	8.40	-29.89
CC1=CC=C(C=CCC(=O)NC2=CC=C(N3CC[NH+](CC(=O)[O-])CC3)C=C2)C=C1	REAL300004438455	1	56	0.0	-41.97	434.17	10.96	-31.01
O=C([O-])C[NH+]1CCN(C2=CC=C(NC(=O)C=CC3=CC=CC=C3)C=C2)CC1	REAL300004438456	1	50	0.0	-40.38	391.89	9.47	-30.91
O=C([O-])C[NH+]1CCN(C2=CC=C(NC(=O)CCC3=NNC=C3)C=C2)CC1	REAL300004438457	1	49	0.0	-39.15	383.25	6.14	-33.01
CC12CC(C(=O)NC3=CC=C(N4CC[NH+](CC(=O)[O-])CC4)C=C3)(C1)OC2	REAL300004438458	1	51	0.0	-37.67	387.23	6.49	-31.18
O=C([O-])C[NH+]1CCN(C2=CC=C(NC(=O)C3(O)CCCCCC3)C=C2)CC1	REAL300004438459	1	56	0.0	-37.61	400.56	6.30	-31.31
CC(C)(C)C1=NC=C(C(=O)NC2=CC=C(N3CC[NH+](CC(=O)[O-])CC3)C=C2)O1	REAL300004438460	1	54	0.0	-43.34	418.82	5.85	-37.49
O=C([O-])C[NH+]1CCN(C2=CC=C(NC(=O)C3=CC4=CC=CC=C4C3)C=C2)CC1	REAL300004438461	1	51	0.0	-41.32	397.92	10.04	-31.28
COCC1(C(=O)NC2=CC=C(N3CC[NH+](CC(=O)[O-])CC3)C=C2)CC=CCC1	REAL300004438462	1	57	0.0	-38.74	423.37	7.92	-30.82
O=C([O-])C[NH+]1CCN(C2=CC=C(NC(=O)C3(C4CC4)CCCO3)C=C2)CC1	REAL300004438463	1	54	0.0	-36.22	401.24	8.05	-28.17
CCSCC(=O)NC1=CC=C(N2CC[NH+](CC(=O)[O-])CC2)C=C1	REAL300004438464	1	46	0.0	-38.70	366.51	7.31	-31.39
O=C([O-])C[NH+]1CCN(C2=CC=C(NC(=O)C3CCN4N=CN=C4C3)C=C2)CC1	REAL300004438465	1	52	0.0	-41.02	398.04	8.27	-32.75
C=CCCC(CC(C)C)C(=O)NC1=CC=C(N2CC[NH+](CC(=O)[O-])CC2)C=C1	REAL300004438466	1	61	0.0	-35.82	448.81	10.52	-25.30
C=CCC(CC(C)C)C(=O)NC1=CC=C(N2CC[NH+](CC(=O)[O-])CC2)C=C1	REAL300004438467	1	58	0.0	-35.74	427.81	10.06	-25.68
CC1CCC(C(=O)NC2=CC=C(N3CC[NH+](CC(=O)[O-])CC3)C=C2)O1	REAL300004438468	1	50	0.0	-40.07	379.32	7.25	-32.82
CC(C)COC(C(=O)NC1=CC=C(N2CC[NH+](CC(=O)[O-])CC2)C=C1)C(C)C	REAL300004438469	1	61	0.0	-41.02	456.36	9.82	-31.20
CC1=C2C=C(C(=O)NC3=CC=C(N4CC[NH+](CC(=O)[O-])CC4)C=C3)N=CC2=NN1	REAL300004438470	1	51	0.0	-42.27	402.70	5.89	-36.38
O=C([O-])C[NH+]1CCN(C2=CC=C(NC(=O)C3=CN=C4N=CC=CN34)C=C2)CC1	REAL300004438471	1	48	0.0	-45.07	377.58	9.16	-35.91
CC1OC2(C)CC1(C(=O)NC1=CC=C(N3CC[NH+](CC(=O)[O-])CC3)C=C1)C2	REAL300004438472	1	54	0.0	-36.78	407.18	7.04	-29.74
O=C([O-])C[NH+]1CCN(C2=CC=C(NC(=O)C34COC(C=CC3)C4)C=C2)CC1	REAL300004438473	1	52	0.0	-37.09	389.00	6.82	-30.27
O=C([O-])C[NH+]1CCN(C2=CC=C(NC(=O)C3=C(C4CCC4)ON=C3)C=C2)CC1	REAL300004438474	1	52	0.0	-39.31	402.06	8.63	-30.68
C[C@@H](C(=O)NC1=CC=C(N2CC[NH+](CC(=O)[O-])CC2)C=C1)C1=CC=C(F)C=C1	REAL300004438475	1	52	0.0	-38.48	404.10	9.56	-28.92
O=C([O-])C[NH+]1CCN(C2=CC=C(NC(=O)[C@H]3C[C@@H](C4=CC=CC=C4)C3)C=C2)CC1	REAL300004438476	1	56	0.0	-38.13	425.88	10.79	-27.34
O=C([O-])C[NH+]1CCN(C2=CC=C(NC(=O)C34COC(C3)CCC4)C=C2)CC1	REAL300004438477	1	54	0.0	-38.59	392.92	6.92	-31.67
O=C([O-])C[NH+]1CCN(C2=CC=C(NC(=O)C34CCC(CO3)C4)C=C2)CC1	REAL300004438478	1	51	0.0	-36.06	382.06	6.50	-29.56
CC12CCC(C(=O)NC3=CC=C(N4CC[NH+](CC(=O)[O-])CC4)C=C3)(CO1)C2	REAL300004438479	1	54	0.0	-37.16	403.64	6.96	-30.20
O=C([O-])C[NH+]1CCN(C2=CC=C(NC(=O)C3CC4(CC4F)C3)C=C2)CC1	REAL300004438480	1	50	0.0	-36.64	387.87	8.74	-27.90
O=C([O-])C[NH+]1CCN(C2=CC=C(NC(=O)C3=NN4CC(F)CC4=C3)C=C2)CC1	REAL300004438481	1	50	0.0	-44.78	393.31	6.99	-37.79
CC1=CC2=C(C=C(C(=O)NC3=CC=C(N4CC[NH+](CC(=O)[O-])CC4)C=C3)N2)O1	REAL300004438482	1	50	0.0	-43.24	393.48	7.11	-36.13
COC1=CC=CC(CCC(=O)NC2=CC=C(N3CC[NH+](CC(=O)[O-])CC3)C=C2)=N1	REAL300004438484	1	55	0.0	-38.49	429.79	6.51	-31.98
CC1=CC=CC([C@@H](C)C(=O)NC2=CC=C(N3CC[NH+](CC(=O)[O-])CC3)C=C2)=C1	REAL300004438485	1	55	0.0	-37.64	419.11	10.16	-27.48
COC1=CC(C)=C(C(=O)NC2=CC=C(N3CC[NH+](CC(=O)[O-])CC3)C=C2)C=N1	REAL300004438486	1	52	0.0	-39.50	400.78	5.71	-33.79
O=C([O-])C[NH+]1CCN(C2=CC=C(NC(=O)C[C@@H]3CC=CCC3)C=C2)CC1	REAL300004438487	1	53	0.0	-39.44	394.18	9.17	-30.27
CN1C(C(=O)NC2=CC=C(N3CC[NH+](CC(=O)[O-])CC3)C=C2)=CC2=C1C=CS2	REAL300004438488	1	50	0.0	-39.62	398.55	8.93	-30.69
CC1=C(C(=O)NC2=CC=C(N3CC[NH+](CC(=O)[O-])CC3)C=C2)C=NN1C1CCC1	REAL300004438489	1	56	0.0	-40.60	426.04	8.74	-31.86
CCC1=CNC(C(=O)NC2=CC=C(N3CC[NH+](CC(=O)[O-])CC3)C=C2)=C1	REAL300004438490	1	50	0.0	-40.08	387.59	7.53	-32.55
O=C([O-])C[NH+]1CCN(C2=CC=C(NC(=O)C3=C4CCCCC4=CN3)C=C2)CC1	REAL300004438491	1	54	0.0	-42.07	405.24	8.55	-33.52
COCCOCC=CC(=O)NC1=CC=C(N2CC[NH+](CC(=O)[O-])CC2)C=C1	REAL300004438492	1	54	0.0	-44.24	424.38	5.85	-38.39
CN1N=C(C(=O)NC2=CC=C(N3CC[NH+](CC(=O)[O-])CC3)C=C2)C2=C1CCOC2	REAL300004438493	1	54	0.0	-42.97	414.56	6.04	-36.93
CC1=CCC(C(=O)NC2=CC=C(N3CC[NH+](CC(=O)[O-])CC3)C=C2)CC1	REAL300004438494	1	53	0.0	-38.86	396.55	9.06	-29.80
CC[C@H](CC(=O)NC1=CC=C(N2CC[NH+](CC(=O)[O-])CC2)C=C1)C(C)C	REAL300004438495	1	57	0.0	-35.74	409.59	8.93	-26.81
O=C([O-])C[NH+]1CCN(C2=CC=C(NC(=O)CC34CC(C3)C4)C=C2)CC1	REAL300004438496	1	50	0.0	-37.59	375.77	8.67	-28.92
CCC(C(=O)NC1=CC=C(N2CC[NH+](CC(=O)[O-])CC2)C=C1)N1C=NC=N1	REAL300004438497	1	51	0.0	-41.10	389.02	8.90	-32.20
CC1=NN(CC(=O)NC2=CC=C(N3CC[NH+](CC(=O)[O-])CC3)C=C2)C(C)=C1C	REAL300004438498	1	55	0.0	-43.83	423.32	8.01	-35.82
O=C([O-])C[NH+]1CCN(C2=CC=C(NC(=O)C=CC3CCCO3)C=C2)CC1	REAL300004438499	1	51	0.0	-41.17	392.12	6.84	-34.33
CCC=CC=CC(=O)NC1=CC=C(N2CC[NH+](CC(=O)[O-])CC2)C=C1	REAL300004438500	1	50	0.0	-39.31	391.80	8.78	-30.53
CC1=C(CC(=O)NC2=CC=C(N3CC[NH+](CC(=O)[O-])CC3)C=C2)SC=C1	REAL300004438501	1	49	0.0	-38.04	391.38	8.65	-29.39
O=C([O-])C[NH+]1CCN(C2=CC=C(NC(=O)C3=CN4N=CC=C4C=C3)C=C2)CC1	REAL300004438502	1	49	0.0	-45.00	384.49	8.06	-36.94
O=C([O-])C[NH+]1CCN(C2=CC=C(NC(=O)C3CCCC4=NN=CN43)C=C2)CC1	REAL300004438503	1	52	0.0	-43.40	391.91	9.12	-34.28
CC1(C)CCCC(CC(=O)NC2=CC=C(N3CC[NH+](CC(=O)[O-])CC3)C=C2)O1	REAL300004438504	1	59	0.0	-41.14	430.56	8.97	-32.17
O=C([O-])C[NH+]1CCN(C2=CC=C(NC(=O)CC3CC=CC3)C=C2)CC1	REAL300004438505	1	50	0.0	-37.44	377.75	8.51	-28.93
COC(C(=O)NC1=CC=C(N2CC[NH+](CC(=O)[O-])CC2)C=C1)C1=CC=CN=C1	REAL300004438506	1	52	0.0	-42.80	408.91	7.21	-35.59
CC1=NN(C2CCC2)C=C1C(=O)NC1=CC=C(N2CC[NH+](CC(=O)[O-])CC2)C=C1	REAL300004438508	1	56	0.0	-43.77	425.83	8.62	-35.15
CC1=CC(C(=O)NC2=CC=C(N3CC[NH+](CC(=O)[O-])CC3)C=C2)=CN1	REAL300004438509	1	47	0.0	-45.19	366.54	6.72	-38.47
O=C([O-])C[NH+]1CCN(C2=CC=C(NC(=O)C3=CC=NC4=C3CCC4)C=C2)CC1	REAL300004438510	1	52	0.0	-41.52	395.23	8.35	-33.17
CCC1=C(C)SC=C1C(=O)NC1=CC=C(N2CC[NH+](CC(=O)[O-])CC2)C=C1	REAL300004438511	1	52	0.0	-39.47	405.75	9.33	-30.14
O=C([O-])C[NH+]1CCN(C2=CC=C(NC(=O)CCCCCF)C=C2)CC1	REAL300004438512	1	51	0.0	-38.76	393.07	8.44	-30.32
CCN1N=NC(C(=O)NC2=CC=C(N3CC[NH+](CC(=O)[O-])CC3)C=C2)=C1C	REAL300004438513	1	51	0.0	-39.95	396.86	5.98	-33.97
O=C([O-])C[NH+]1CCN(C2=CC=C(NC(=O)CC3CCCC(F)(F)C3)C=C2)CC1	REAL300004438514	1	55	0.0	-40.84	412.68	9.36	-31.48
CC1=NN=NN1CC(=O)NC1=CC=C(N2CC[NH+](CC(=O)[O-])CC2)C=C1	REAL300004438515	1	47	0.0	-49.27	372.84	5.38	-43.89
O=C([O-])C[NH+]1CCN(C2=CC=C(NC(=O)CC3CC(C(F)F)C3)C=C2)CC1	REAL300004438516	1	52	0.0	-37.20	401.59	8.88	-28.32
CN1N=NC=C1CC(=O)NC1=CC=C(N2CC[NH+](CC(=O)[O-])CC2)C=C1	REAL300004438517	1	48	0.0	-46.72	376.36	5.28	-41.44
O=C([O-])C[NH+]1CCN(C2=CC=C(NC(=O)[C@]34C[C@H]3[C@H](F)C4)C=C2)CC1	REAL300004438518	1	47	0.0	-42.83	367.28	8.04	-34.79
O=C([O-])C[NH+]1CCN(C2=CC=C(NC(=O)C3=CC=C(CC4CC4)C=C3)C=C2)CC1	REAL300004438519	1	56	0.0	-40.30	431.87	11.27	-29.03
O=C([O-])C[NH+]1CCN(C2=CC=C(NC(=O)C3=CN=C4CCCCC4=C3)C=C2)CC1	REAL300004438520	1	55	0.0	-37.95	415.36	8.95	-29.00
O=C([O-])C[NH+]1CCN(C2=CC=C(NC(=O)C3=CC=NN3CC3CC3)C=C2)CC1	REAL300004438521	1	53	0.0	-39.01	408.00	8.45	-30.56
CC1(C)COCCC1C(=O)NC1=CC=C(N2CC[NH+](CC(=O)[O-])CC2)C=C1	REAL300004438522	1	56	0.0	-37.88	405.81	7.16	-30.72
O=C([O-])C[NH+]1CCN(C2=CC=C(NC(=O)C3=CC=CC4=NN=CN43)C=C2)CC1	REAL300004438523	1	48	0.0	-51.26	374.21	9.26	-42.00
CN1N=CC(C(F)F)=C1C(=O)NC1=CC=C(N2CC[NH+](CC(=O)[O-])CC2)C=C1	REAL300004438524	1	49	0.0	-45.70	385.99	7.17	-38.53
CC1=NN(C2CCC2)C(C(=O)NC2=CC=C(N3CC[NH+](CC(=O)[O-])CC3)C=C2)=C1	REAL300004438525	1	56	0.0	-39.98	427.06	8.82	-31.16
CC1(C)CCCOC1CC(=O)NC1=CC=C(N2CC[NH+](CC(=O)[O-])CC2)C=C1	REAL300004438526	1	59	0.0	-37.89	425.69	8.62	-29.27
CC1=NN(CC(=O)NC2=CC=C(N3CC[NH+](CC(=O)[O-])CC3)C=C2)N=N1	REAL300004438527	1	47	0.0	-48.80	374.02	5.02	-43.78
CC12CCC(C(=O)NC3=CC=C(N4CC[NH+](CC(=O)[O-])CC4)C=C3)(CC1)OC2	REAL300004438528	1	57	0.0	-37.59	415.93	7.78	-29.81
O=C([O-])C[NH+]1CCN(C2=CC=C(NC(=O)C3=CC=C4C=COC4=C3)C=C2)CC1	REAL300004438529	1	49	0.0	-43.94	384.55	8.62	-35.32
CC1=C(C)NC(=O)C(C(=O)NC2=CC=C(N3CC[NH+](CC(=O)[O-])CC3)C=C2)=C1	REAL300004438530	1	52	0.0	-44.17	398.85	6.66	-37.51
CCN1N=C(C(=O)NC2=CC=C(N3CC[NH+](CC(=O)[O-])CC3)C=C2)C=C1C	REAL300004438531	1	52	0.0	-41.80	404.13	7.42	-34.38
CCCN1C=CC=C1C(=O)NC1=CC=C(N2CC[NH+](CC(=O)[O-])CC2)C=C1	REAL300004438532	1	53	0.0	-39.48	405.26	9.37	-30.11
CC(C)(C)N1C=C(CC(=O)NC2=CC=C(N3CC[NH+](CC(=O)[O-])CC3)C=C2)C=N1	REAL300004438533	1	58	0.0	-41.49	444.75	8.77	-32.72
O=C([O-])C[NH+]1CCN(C2=CC=C(NC(=O)CC3CC4CC4C3)C=C2)CC1	REAL300004438534	1	53	0.0	-37.04	395.25	9.37	-27.67
CC1=NNC2=C1CC(C(=O)NC1=CC=C(N3CCN(CC(=O)[O-])CC3)C=C1)CC2	REAL300004438535	0	56	0.0	-44.37	421.98	7.62	-36.75
CC1=NNC2=C1CC(C(=O)NC1=CC=C(N3CC[NH+](CC(=O)[O-])CC3)C=C1)CC2	REAL300004438535	1	56	0.0	-44.37	421.98	7.62	-36.75
O=C([O-])C[NH+]1CCN(C2=CC=C(NC(=O)C3=CN4N=NC=C4C=C3)C=C2)CC1	REAL300004438536	1	48	0.0	-45.88	379.18	6.77	-39.11
O=C([O-])C[NH+]1CCN(C2=CC=C(NC(=O)CCNC3=CN=CN=C3)C=C2)CC1	REAL300004438537	1	52	0.0	-41.65	406.91	5.94	-35.71
O=C([O-])C[NH+]1CCN(C2=CC=C(NC(=O)CC3CC4(CCC4)C3)C=C2)CC1	REAL300004438538	1	56	0.0	-36.58	418.77	9.88	-26.70
O=C([O-])C[NH+]1CCN(C2=CC=C(NC(=O)C[C@@H](O)C3=CC=CC=C3)C=C2)CC1	REAL300004438539	1	53	0.0	-39.60	410.28	7.41	-32.19
O=C([O-])C[NH+]1CCN(C2=CC=C(NC(=O)C3=NOC(CF)=C3)C=C2)CC1	REAL300004438540	1	45	0.0	-40.07	364.59	6.50	-33.57
O=C([O-])C[NH+]1CCN(C2=CC=C(NC(=O)C3CCCC(F)(F)CC3)C=C2)CC1	REAL300004438541	1	55	0.0	-39.95	402.33	9.07	-30.88
O=C([O-])C[NH+]1CCN(C2=CC=C(NC(=O)C3CCC4=CC=NN4C3)C=C2)CC1	REAL300004438542	1	53	0.0	-39.78	403.13	7.54	-32.24
O=C([O-])C[NH+]1CCN(C2=CC=C(NC(=O)C3=C4C=NSC4=CC=C3)C=C2)CC1	REAL300004438543	1	48	0.0	-45.10	385.02	8.33	-36.77
CN1C=C(OCC(=O)NC2=CC=C(N3CC[NH+](CC(=O)[O-])CC3)C=C2)C=N1	REAL300004438544	1	50	0.0	-43.10	395.71	6.55	-36.55
O=C([O-])C[NH+]1CCN(C2=CC=C(NC(=O)C34CCC(C3)OC4)C=C2)CC1	REAL300004438545	1	51	0.0	-39.80	381.70	6.38	-33.42
C=CC1(C(=O)NC2=CC=C(N3CC[NH+](CC(=O)[O-])CC3)C=C2)CCC1	REAL300004438546	1	50	0.0	-35.83	376.20	8.66	-27.17
CCC1=NOC(C(=O)NC2=CC=C(N3CC[NH+](CC(=O)[O-])CC3)C=C2)=C1	REAL300004438547	1	48	0.0	-38.07	379.50	7.04	-31.03
CC(C)[C@@H]1CCC[C@H]1C(=O)NC1=CC=C(N2CC[NH+](CC(=O)[O-])CC2)C=C1	REAL300004438548	1	58	0.0	-38.37	419.83	9.55	-28.82
C[C@@H]1C[C@]2(C(=O)NC3=CC=C(N4CC[NH+](CC(=O)[O-])CC4)C=C3)C[C@H]12	REAL300004438549	1	50	0.0	-36.70	380.92	8.57	-28.13
O=C([O-])C[NH+]1CCN(C2=CC=C(NC(=O)C=CC3=CC=NC=C3)C=C2)CC1	REAL300004438550	1	49	0.0	-42.11	386.93	7.72	-34.39
O=C([O-])C[NH+]1CCN(C2=CC=C(NC(=O)C3CC4=CC=CN=C4C3)C=C2)CC1	REAL300004438551	1	52	0.0	-38.96	399.12	8.22	-30.74
CC(C)(C)C1=CC=NC(C(=O)NC2=CC=C(N3CC[NH+](CC(=O)[O-])CC3)C=C2)=C1	REAL300004438552	1	57	0.0	-39.13	431.39	8.90	-30.23
CC1=CN2C(C(=O)NC3=CC=C(N4CC[NH+](CC(=O)[O-])CC4)C=C3)=CN=C2S1	REAL300004438553	1	49	0.0	-44.25	394.29	8.70	-35.55
CC(C(=O)NC1=CC=C(N2CC[NH+](CC(=O)[O-])CC2)C=C1)C1CCOC1	REAL300004438554	1	53	0.0	-37.03	392.02	6.54	-30.49
CO[C@H](C)C(=O)NC1=CC=C(N2CC[NH+](CC(=O)[O-])CC2)C=C1	REAL300004438555	1	46	0.0	-39.58	354.86	5.96	-33.62
O=C([O-])C[NH+]1CCN(C2=CC=C(NC(=O)[C@@H]3CC[C@@H]4C[C@@H]43)C=C2)CC1	REAL300004438556	1	50	0.0	-39.66	374.84	8.50	-31.16
O=C([O-])C[NH+]1CCN(C2=CC=C(NC(=O)C3COC4COCC43)C=C2)CC1	REAL300004438557	1	52	0.0	-38.90	389.55	4.61	-34.29
CC1=CC=NC(C(=O)NC2=CC=C(N3CC[NH+](CC(=O)[O-])CC3)C=C2)=C1	REAL300004438558	1	48	0.0	-39.74	376.07	7.23	-32.51
CC1CCOC1CC(=O)NC1=CC=C(N2CC[NH+](CC(=O)[O-])CC2)C=C1	REAL300004438559	1	53	0.0	-39.10	392.44	7.31	-31.79
CC(C)(C)C1=CN=CC(C(=O)NC2=CC=C(N3CC[NH+](CC(=O)[O-])CC3)C=C2)=C1	REAL300004438560	1	57	0.0	-39.68	428.59	8.80	-30.88
COC1CC(CC(=O)NC2=CC=C(N3CC[NH+](CC(=O)[O-])CC3)C=C2)C1(C)C	REAL300004438561	1	59	0.0	-39.47	438.04	8.17	-31.30
CC1=CC(C(=O)NC2=CC=C(N3CC[NH+](CC(=O)[O-])CC3)C=C2)=NN1C	REAL300004438562	1	49	0.0	-42.18	382.32	6.55	-35.63
O=C([O-])C[NH+]1CCN(C2=CC=C(NC(=O)C3CCC4(CC4(F)F)C3)C=C2)CC1	REAL300004438563	1	53	0.0	-39.04	410.12	9.34	-29.70
O=C([O-])C[NH+]1CCN(C2=CC=C(NC(=O)C3CCCC4C3C4(F)F)C=C2)CC1	REAL300004438564	1	53	0.0	-41.11	399.73	9.18	-31.93
C=C1CC2(C1)CC(C(=O)NC1=CC=C(N3CC[NH+](CC(=O)[O-])CC3)C=C1)C2	REAL300004438565	1	54	0.0	-36.26	411.12	9.64	-26.62
O=C([O-])C[NH+]1CCN(C2=CC=C(NC(=O)C3=NNC(C4CCCC4)=C3)C=C2)CC1	REAL300004438566	1	56	0.0	-39.23	425.48	7.96	-31.27
CC1=C(Cl)C=NN1CC(=O)NC1=CC=C(N2CC[NH+](CC(=O)[O-])CC2)C=C1	REAL300004438567	1	49	0.0	-42.35	400.31	7.35	-35.00
CN1N=NC2=C(C(=O)NC3=CC=C(N4CC[NH+](CC(=O)[O-])CC4)C=C3)C=CC=C21	REAL300004438568	1	51	0.0	-55.29	400.15	6.91	-48.38
O=C([O-])C[NH+]1CCN(C2=CC=C(NC(=O)C3=CN=C4OCCCC4=C3)C=C2)CC1	REAL300004438569	1	53	0.0	-40.25	406.13	5.80	-34.45
O=C([O-])C[NH+]1CCN(C2=CC=C(NC(=O)CC34CCC(CC3)C4)C=C2)CC1	REAL300004438570	1	56	0.0	-35.94	405.43	9.55	-26.39
O=C([O-])C[NH+]1CCN(C2=CC=C(NC(=O)C3CC=CC4=CC=CC=C43)C=C2)CC1	REAL300004438571	1	54	0.0	-42.63	412.47	10.49	-32.14
O=C([O-])C[NH+]1CCN(C2=CC=C(NC(=O)C3=CC(Cl)=CS3)C=C2)CC1	REAL300004438572	1	43	0.0	-40.18	366.39	7.80	-32.38
CC1=CC=C(C(=O)NC2=CC=C(N3CC[NH+](CC(=O)[O-])CC3)C=C2)N1	REAL300004438573	1	47	0.0	-41.88	366.40	6.64	-35.24
CCCOCCCC(=O)NC1=CC=C(N2CC[NH+](CC(=O)[O-])CC2)C=C1	REAL300004438574	1	55	0.0	-38.88	420.50	7.58	-31.30
O=C([O-])C[NH+]1CCN(C2=CC=C(NC(=O)C3=CN4C=NN=C4C=N3)C=C2)CC1	REAL300004438575	1	47	0.0	-42.38	375.48	7.85	-34.53
O=C([O-])C[NH+]1CCN(C2=CC=C(NC(=O)C3=CC=CC4=NC=CC=C34)C=C2)CC1	REAL300004438576	1	51	0.0	-43.22	393.21	8.64	-34.58
O=C([O-])C[NH+]1CCN(C2=CC=C(NC(=O)C3=C4SC=CC4=CN=C3)C=C2)CC1	REAL300004438577	1	48	0.0	-42.22	387.08	7.88	-34.34
CC(C)C(C)C(C)CC(=O)NC1=CC=C(N2CC[NH+](CC(=O)[O-])CC2)C=C1	REAL300004438578	1	60	0.0	-35.63	426.91	9.47	-26.16
COC1CC2(C1)CC(C(=O)NC1=CC=C(N3CC[NH+](CC(=O)[O-])CC3)C=C1)C2	REAL300004438579	1	57	0.0	-37.17	431.01	8.08	-29.09
CC1=CC2=C(OCC2)C(C(=O)NC2=CC=C(N3CC[NH+](CC(=O)[O-])CC3)C=C2)=C1	REAL300004438580	1	54	0.0	-45.08	413.72	9.66	-35.42
CC1(C)CCC(C(=O)NC2=CC=C(N3CC[NH+](CC(=O)[O-])CC3)C=C2)CO1	REAL300004438581	1	56	0.0	-36.25	408.73	7.29	-28.96
O=C([O-])C[NH+]1CCN(C2=CC=C(NC(=O)C3CCCCC34CCC4)C=C2)CC1	REAL300004438582	1	59	0.0	-38.25	418.83	10.25	-28.00
CC12CC(C(=O)NC3=CC=C(N4CC[NH+](CC(=O)[O-])CC4)C=C3)(CO1)CCC2	REAL300004438583	1	57	0.0	-37.53	413.39	7.53	-30.00
O=C([O-])C[NH+]1CCN(C2=CC=C(NC(=O)C3=C(C4CC4)C=CO3)C=C2)CC1	REAL300004438584	1	50	0.0	-40.15	389.29	8.43	-31.72
CC1(CC(=O)NC2=CC=C(N3CC[NH+](CC(=O)[O-])CC3)C=C2)CCCO1	REAL300004438585	1	53	0.0	-38.51	393.14	7.65	-30.86
O=C([O-])C[NH+]1CCN(C2=CC=C(NC(=O)C3CC3(F)F)C=C2)CC1	REAL300004438586	1	43	0.0	-38.08	345.50	6.91	-31.17
CC1(C)C(C(=O)NC2=CC=C(N3CC[NH+](CC(=O)[O-])CC3)C=C2)C1(F)F	REAL300004438587	1	49	0.0	-37.27	378.77	8.06	-29.21
O=C([O-])C[NH+]1CCN(C2=CC=C(NC(=O)C3C(F)(F)C34CCC4)C=C2)CC1	REAL300004438588	1	50	0.0	-37.05	390.73	8.84	-28.21
O=C([O-])C[NH+]1CCN(C2=CC=C(NC(=O)C3CC4(CC4(F)F)C3)C=C2)CC1	REAL300004438589	1	50	0.0	-37.88	394.25	8.80	-29.08
O=C([O-])C[NH+]1CCN(C2=CC=C(NC(=O)C3(C4CCC4)CC3(F)F)C=C2)CC1	REAL300004438590	1	53	0.0	-36.12	401.27	9.53	-26.59
CC1=NNC(CCC(=O)NC2=CC=C(N3CCN(CC(=O)[O-])CC3)C=C2)=C1	REAL300004438591	0	52	0.0	-39.46	405.23	6.69	-32.77
CC1=NNC(CCC(=O)NC2=CC=C(N3CC[NH+](CC(=O)[O-])CC3)C=C2)=C1	REAL300004438591	1	52	0.0	-39.46	405.23	6.69	-32.77
O=C([O-])C[NH+]1CCN(C2=CC=C(NC(=O)CN3N=NC4=CC=CC=C43)C=C2)CC1	REAL300004438593	1	51	0.0	-46.80	405.32	7.04	-39.76
O=C([O-])C[NH+]1CCN(C2=CC=C(NC(=O)C3=NC4=CC=CNC4=C3)C=C2)CC1	REAL300004438594	1	49	0.0	-52.66	387.33	6.43	-46.23
O=C([O-])C[NH+]1CCN(C2=CC=C(NC(=O)C3=CC=CN4N=NC=C34)C=C2)CC1	REAL300004438596	1	48	0.0	-51.62	377.62	6.78	-44.84
COCC1=CC=C(C(=O)NC2=CC=C(N3CC[NH+](CC(=O)[O-])CC3)C=C2)N1	REAL300004438597	1	51	0.0	-42.90	398.95	5.78	-37.12
O=C([O-])C[NH+]1CCN(C2=CC=C(NC(=O)CC3CC4(CC4)C3)C=C2)CC1	REAL300004438598	1	53	0.0	-36.91	402.26	9.42	-27.49
O=C([O-])C[NH+]1CCN(C2=CC=C(NC(=O)CC3=CN=CN=C3)C=C2)CC1	REAL300004438599	1	47	0.0	-41.92	371.63	6.97	-34.95
CCC(C)CC(C)C(=O)NC1=CC=C(N2CC[NH+](CC(=O)[O-])CC2)C=C1	REAL300004438600	1	57	0.0	-36.14	416.88	9.21	-26.93
CC1=NN(C)C(CC(=O)NC2=CC=C(N3CC[NH+](CC(=O)[O-])CC3)C=C2)=C1	REAL300004438601	1	52	0.0	-43.56	404.19	7.05	-36.51
COC1=CC=CC(CC(=O)NC2=CC=C(N3CC[NH+](CC(=O)[O-])CC3)C=C2)=N1	REAL300004438602	1	52	0.0	-43.09	407.38	5.95	-37.14
O=C([O-])C[NH+]1CCN(C2=CC=C(NC(=O)CC3=CSC(Cl)=C3)C=C2)CC1	REAL300004438603	1	46	0.0	-38.42	389.02	8.51	-29.91
CC(CC(=O)NC1=CC=C(N2CC[NH+](CC(=O)[O-])CC2)C=C1)CC(F)(F)F	REAL300004438604	1	51	0.0	-39.40	394.66	8.32	-31.08
CC1(C)CC2(CC2C(=O)NC2=CC=C(N3CC[NH+](CC(=O)[O-])CC3)C=C2)C1	REAL300004438605	1	56	0.0	-35.92	420.39	9.78	-26.14
O=C([O-])C[NH+]1CCN(C2=CC=C(NC(=O)C3CCCC34CCC4)C=C2)CC1	REAL300004438606	1	56	0.0	-36.03	409.28	9.51	-26.52
CC1COC2=C(C(=O)NC3=CC=C(N4CC[NH+](CC(=O)[O-])CC4)C=C3)C=CC=C21	REAL300004438607	1	54	0.0	-45.37	412.84	9.61	-35.76
O=C([O-])C[NH+]1CCN(C2=CC=C(NC(=O)C3CC(C4CCC4)C3)C=C2)CC1	REAL300004438608	1	56	0.0	-36.35	417.00	9.92	-26.43
O=C([O-])C[NH+]1CCN(C2=CC=C(NC(=O)C3=CN=C4CCOCC4=C3)C=C2)CC1	REAL300004438609	1	53	0.0	-40.99	406.32	6.53	-34.46
CC1=NN=C2CC(C(=O)NC3=CC=C(N4CC[NH+](CC(=O)[O-])CC4)C=C3)CN12	REAL300004438610	1	52	0.0	-47.80	400.83	8.38	-39.42
O=C([O-])C[NH+]1CCN(C2=CC=C(NC(=O)[C@@H]3CC3(F)F)C=C2)CC1	REAL300004438611	1	43	0.0	-38.70	345.22	6.92	-31.78
O=C([O-])C[NH+]1CCN(C2=CC=C(NC(=O)[C@H]3CC3(F)F)C=C2)CC1	REAL300004438612	1	43	0.0	-42.99	343.73	6.95	-36.04
CC12CC(CC(=O)NC3=CC=C(N4CC[NH+](CC(=O)[O-])CC4)C=C3)(C1)CO2	REAL300004438613	1	54	0.0	-39.77	404.67	7.16	-32.61
O=C([O-])C[NH+]1CCN(C2=CC=C(NC(=O)[C@@H]3C[C@@H]4CCCCC[C@H]34)C=C2)CC1	REAL300004438614	1	59	0.0	-38.63	418.56	9.97	-28.66
C[C@@H]1C[C@@]2(C(=O)NC3=CC=C(N4CC[NH+](CC(=O)[O-])CC4)C=C3)C[C@@H]12	REAL300004438615	1	50	0.0	-39.71	381.63	8.61	-31.10
O=C([O-])C[NH+]1CCN(C2=CC=C(NC(=O)CCC34CCC(CC3)C4)C=C2)CC1	REAL300004438616	1	59	0.0	-36.23	430.56	10.27	-25.96
COC1=CN=NC(C(=O)NC2=CC=C(N3CC[NH+](CC(=O)[O-])CC3)C=C2)=C1	REAL300004438617	1	48	0.0	-39.85	379.13	4.72	-35.13
O=C([O-])C[NH+]1CCN(C2=CC=C(NC(=O)C(F)C3CCC3)C=C2)CC1	REAL300004438618	1	49	0.0	-37.36	374.02	8.03	-29.33
O=C([O-])C[NH+]1CCN(C2=CC=C(NC(=O)C(F)C3CCOC3)C=C2)CC1	REAL300004438619	1	50	0.0	-38.60	379.23	6.05	-32.55
CCC1(C)CCC(C(=O)NC2=CC=C(N3CC[NH+](CC(=O)[O-])CC3)C=C2)O1	REAL300004438620	1	56	0.0	-40.46	416.11	8.46	-32.00
O=C([O-])C[NH+]1CCN(C2=CC=C(NC(=O)C3=CC=C4SN=CC4=C3)C=C2)CC1	REAL300004438621	1	48	0.0	-42.52	388.68	8.48	-34.04
O=C([O-])C[NH+]1CCN(C2=CC=C(NC(=O)C3CC4(CCC4)CO3)C=C2)CC1	REAL300004438622	1	54	0.0	-43.35	404.47	8.21	-35.14
O=C([O-])C[NH+]1CCN(C2=CC=C(NC(=O)C3=NC4=NC=CN4C=C3)C=C2)CC1	REAL300004438623	1	48	0.0	-43.93	381.15	9.47	-34.46
O=C([O-])C[NH+]1CCN(C2=CC=C(NC(=O)CC3CCCCC3(F)F)C=C2)CC1	REAL300004438624	1	55	0.0	-35.80	411.58	9.29	-26.51
O=C([O-])C[NH+]1CCN(C2=CC=C(NC(=O)C3CC4(CC(F)C4)C3)C=C2)CC1	REAL300004438625	1	53	0.0	-41.00	403.91	9.22	-31.78
O=C([O-])C[NH+]1CCN(C2=CC=C(NC(=O)C34CC(C3)OC4)C=C2)CC1	REAL300004438626	1	48	0.0	-37.26	366.36	5.75	-31.51
O=C([O-])C[NH+]1CCN(C2=CC=C(NC(=O)C3CCCC4=NC=CC=C43)C=C2)CC1	REAL300004438627	1	55	0.0	-39.25	411.70	9.09	-30.16
O=C([O-])C[NH+]1CCN(C2=CC=C(NC(=O)C3=CC=C(CCF)C=C3)C=C2)CC1	REAL300004438628	1	52	0.0	-41.43	406.85	9.85	-31.58
O=C([O-])C[NH+]1CCN(C2=CC=C(NC(=O)C3CC4=CSC=C4C3)C=C2)CC1	REAL300004438629	1	50	0.0	-40.17	394.19	8.97	-31.20
O=C([O-])C[NH+]1CCN(C2=CC=C(NC(=O)C3=CC4=CN=NN4C=C3)C=C2)CC1	REAL300004438630	1	48	0.0	-46.33	378.78	6.86	-39.47
CC1(C)CCCC(C(=O)NC2=CC=C(N3CC[NH+](CC(=O)[O-])CC3)C=C2)CC1	REAL300004438631	1	61	0.0	-35.96	423.25	9.79	-26.17
CC(C)[C@H]1CC[C@@H](C(=O)NC2=CC=C(N3CC[NH+](CC(=O)[O-])CC3)C=C2)CC1	REAL300004438632	1	61	0.0	-38.40	432.63	10.12	-28.28
CC1=CN2C=C(C(=O)NC3=CC=C(N4CC[NH+](CC(=O)[O-])CC4)C=C3)C=CC2=N1	REAL300004438633	1	52	0.0	-43.83	405.33	9.45	-34.38
C[C@H]1C(C(=O)NC2=CC=C(N3CC[NH+](CC(=O)[O-])CC3)C=C2)[C@H]1C	REAL300004438634	1	49	0.0	-38.60	364.91	7.85	-30.75
CC1=NC(C(=O)NC2=CC=C(N3CC[NH+](CC(=O)[O-])CC3)C=C2)=C2C=CNC2=N1	REAL300004438635	1	51	0.0	-42.09	400.78	7.38	-34.71
C[C@@H]1OCC[C@@H]1C(=O)NC1=CC=C(N2CC[NH+](CC(=O)[O-])CC2)C=C1	REAL300004438636	1	50	0.0	-38.82	372.86	6.07	-32.75
CC1(C)CC(CC(=O)NC2=CC=C(N3CC[NH+](CC(=O)[O-])CC3)C=C2)CO1	REAL300004438637	1	56	0.0	-38.85	417.75	7.53	-31.32
O=C([O-])C[NH+]1CCN(C2=CC=C(NC(=O)CC3CC4(CCC4)CO3)C=C2)CC1	REAL300004438638	1	57	0.0	-38.99	425.46	8.71	-30.28
CC1=C2NN=C(C(=O)NC3=CC=C(N4CC[NH+](CC(=O)[O-])CC4)C=C3)C2=CC=C1	REAL300004438639	1	52	0.0	-41.02	407.66	7.59	-33.43
O=C([O-])C[NH+]1CCN(C2=CC=C(NC(=O)C3CCC4(CCC4)O3)C=C2)CC1	REAL300004438640	1	54	0.0	-40.69	405.89	8.48	-32.21
CC1CCCC(C(=O)NC2=CC=C(N3CC[NH+](CC(=O)[O-])CC3)C=C2)CC1	REAL300004438641	1	58	0.0	-36.08	413.44	9.56	-26.52
CC(F)(F)[C@@H]1C[C@H]1C(=O)NC1=CC=C(N2CC[NH+](CC(=O)[O-])CC2)C=C1	REAL300004438642	1	49	0.0	-36.68	385.98	8.29	-28.39
CC(C(=O)NC1=CC=C(N2CC[NH+](CC(=O)[O-])CC2)C=C1)N1C=CC(C2CC2)=N1	REAL300004438643	1	56	0.0	-42.62	432.23	8.94	-33.68
O=C([O-])C[NH+]1CCN(C2=CC=C(NC(=O)C3=CC(C4CCC4)=NO3)C=C2)CC1	REAL300004438644	1	52	0.0	-37.73	403.64	8.25	-29.48
CC12CC(C(=O)NC3=CC=C(N4CC[NH+](CC(=O)[O-])CC4)C=C3)(C1)CCO2	REAL300004438645	1	54	0.0	-38.07	399.48	7.09	-30.98
CN1C=C(C(F)(F)C(=O)NC2=CC=C(N3CC[NH+](CC(=O)[O-])CC3)C=C2)C=N1	REAL300004438646	1	49	0.0	-39.56	396.16	6.87	-32.69
O=C([O-])C[NH+]1CCN(C2=CC=C(NC(=O)[C@@H]3C[C@@H]3C(F)F)C=C2)CC1	REAL300004438647	1	46	0.0	-39.24	359.23	7.75	-31.49
O=C([O-])C[NH+]1CCN(C2=CC=C(NC(=O)C3CC4CCCCCCC43)C=C2)CC1	REAL300004438648	1	62	0.0	-35.89	433.43	10.47	-25.42
O=C([O-])C[NH+]1CCN(C2=CC=C(NC(=O)C3CCCC4(CCC4)C3)C=C2)CC1	REAL300004438649	1	59	0.0	-39.05	427.25	10.17	-28.88
O=C([O-])C[NH+]1CCN(C2=CC=C(NC(=O)C3=CC=CC4=C3COC4)C=C2)CC1	REAL300004438650	1	51	0.0	-42.69	390.85	7.58	-35.11
CC1CC(C(=O)NC2=CC=C(N3CC[NH+](CC(=O)[O-])CC3)C=C2)CCS1	REAL300004438651	1	53	0.0	-37.93	393.70	9.21	-28.72
O=C([O-])C[NH+]1CCN(C2=CC=C(NC(=O)C3=NN4CC5(CC5)CC4=C3)C=C2)CC1	REAL300004438652	1	54	0.0	-41.36	418.74	8.22	-33.14
CC1(C(=O)NC2=CC=C(N3CC[NH+](CC(=O)[O-])CC3)C=C2)C=CCCC1	REAL300004438653	1	53	0.0	-36.07	390.53	8.86	-27.21
O=C([O-])C[NH+]1CCN(C2=CC=C(NC(=O)C3(C4CCC4)CC3)C=C2)CC1	REAL300004438654	1	53	0.0	-37.69	392.12	9.23	-28.46
O=C([O-])C[NH+]1CCN(C2=CC=C(NC(=O)C3(C4=CC=NC=C4)CC3)C=C2)CC1	REAL300004438655	1	52	0.0	-40.39	405.68	8.40	-31.99
CCCCC[C@@H](O)CC(=O)NC1=CC=C(N2CC[NH+](CC(=O)[O-])CC2)C=C1	REAL300004438656	1	58	0.0	-39.45	438.64	7.39	-32.06
CC1=C(C(=O)NC2=CC=C(N3CC[NH+](CC(=O)[O-])CC3)C=C2)N2C=CC=CC2=N1	REAL300004438657	1	52	0.0	-43.67	408.90	9.13	-34.54
COC12CCC(C(=O)NC3=CC=C(N4CC[NH+](CC(=O)[O-])CC4)C=C3)(CC1)C2	REAL300004438658	1	57	0.0	-38.45	421.80	7.58	-30.87
O=C([O-])C[NH+]1CCN(C2=CC=C(NC(=O)C34CC5CC(CC(C5)O3)C4)C=C2)CC1	REAL300004438659	1	58	0.0	-36.02	415.53	8.26	-27.76
COC1CC(CCC(=O)NC2=CC=C(N3CC[NH+](CC(=O)[O-])CC3)C=C2)C1	REAL300004438660	1	56	0.0	-38.75	425.18	7.78	-30.97
CC(C)CC1=NC=CC(C(=O)NC2=CC=C(N3CC[NH+](CC(=O)[O-])CC3)C=C2)=N1	REAL300004438661	1	56	0.0	-36.93	432.22	8.32	-28.61
CCC1=C(C)C(C(=O)NC2=CC=C(N3CC[NH+](CC(=O)[O-])CC3)C=C2)=NO1	REAL300004438662	1	51	0.0	-38.51	396.68	7.78	-30.73
O=C([O-])C[NH+]1CCN(C2=CC=C(NC(=O)C3=NNC=C3C3CCC3)C=C2)CC1	REAL300004438663	1	53	0.0	-41.21	404.67	7.40	-33.81
CC1CC(C)(C(=O)NC2=CC=C(N3CC[NH+](CC(=O)[O-])CC3)C=C2)CC(C)O1	REAL300004438664	1	59	0.0	-37.23	429.47	8.05	-29.18
O=C([O-])C[NH+]1CCN(C2=CC=C(NC(=O)[C@]34COC[C@H]3C4(F)F)C=C2)CC1	REAL300004438665	1	48	0.0	-40.05	378.59	6.07	-33.98
O=C([O-])C[NH+]1CCN(C2=CC=C(NC(=O)CC3=C4NC=CC=C4N=C3)C=C2)CC1	REAL300004438666	1	52	0.0	-55.50	408.09	7.15	-48.35
O=C([O-])C[NH+]1CCN(C2=CC=C(NC(=O)CN3C=NC=N3)C=C2)CC1	REAL300004438667	1	45	0.0	-46.54	357.00	7.83	-38.71
COCC(C)(O)CC(=O)NC1=CC=C(N2CC[NH+](CC(=O)[O-])CC2)C=C1	REAL300004438668	1	53	0.0	-41.26	401.27	4.36	-36.90
CC1=C(C(=O)NC2=CC=C(N3CC[NH+](CC(=O)[O-])CC3)C=C2)NC2=C1CCCC2	REAL300004438669	1	57	0.0	-41.14	425.71	9.15	-31.99
O=C([O-])C[NH+]1CCN(C2=CC=C(NC(=O)C3=CC(CC4CCC4)=CN3)C=C2)CC1	REAL300004438670	1	57	0.0	-42.31	436.03	9.61	-32.70
CCC1=C(C(=O)NC2=CC=C(N3CC[NH+](CC(=O)[O-])CC3)C=C2)C=CS1	REAL300004438673	1	49	0.0	-38.95	387.06	8.75	-30.20
C[NH+](C)[C@H]1C[C@H](C(=O)NC2=CC=C(N3CCN(CC(=O)[O-])CC3)C=C2)C1	REAL300004438674	0	54	0.0	-75.29	405.11	6.23	-69.06
CCCCN1C=C(C(=O)NC2=CC=C(N3CC[NH+](CC(=O)[O-])CC3)C=C2)N=N1	REAL300004438675	1	54	0.0	-40.15	423.02	7.00	-33.15
CCCC1=CC(C(=O)NC2=CC=C(N3CC[NH+](CC(=O)[O-])CC3)C=C2)=NN1C	REAL300004438676	1	55	0.0	-41.43	425.58	8.10	-33.33
CCCC1=NN(C)C(C(=O)NC2=CC=C(N3CC[NH+](CC(=O)[O-])CC3)C=C2)=C1	REAL300004438677	1	55	0.0	-40.49	422.74	8.14	-32.35
C[NH+](C)[C@H]1CC[C@@H](C(=O)NC2=CC=C(N3CCN(CC(=O)[O-])CC3)C=C2)CC1	REAL300004438678	0	60	0.0	-70.32	428.16	7.22	-63.10
CC(C)CC1=CC(C(=O)NC2=CC=C(N3CC[NH+](CC(=O)[O-])CC3)C=C2)=NO1	REAL300004438679	1	54	0.0	-38.37	419.43	8.48	-29.89
CC1=[NH+]C=C2C=CC(C(=O)NC3=CC=C(N4CCN(CC(=O)[O-])CC4)C=C3)=CN21	REAL300004438680	0	52	0.0	-72.24	406.85	7.79	-64.45
O=C([O-])C[NH+]1CCN(C2=CC=C(NC(=O)C3=CN=C4COCCC4=C3)C=C2)CC1	REAL300004438682	1	53	0.0	-41.03	406.34	6.53	-34.50
CC1=C(C2CC2)ON=C1C(=O)NC1=CC=C(N2CC[NH+](CC(=O)[O-])CC2)C=C1	REAL300004438683	1	52	0.0	-36.93	407.00	8.59	-28.34
O=C([O-])C[NH+]1CCN(C2=CC=C(NC(=O)C3=C(F)C=CC4=NNC=C43)C=C2)CC1	REAL300004438684	1	49	0.0	-43.57	394.15	6.88	-36.69
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CC1CC(NC(=O)C2=NOC(C(=O)[O-])=C2)CC[N@@H+]1CC1=CC=CC=C1	REAL300004438974	0	46	0.0	-64.72	370.23	8.35	-56.37
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CC1CC(NC(=O)C2(C(=O)[O-])CCCC2)CC[N@@H+]1CC1=CC=CC=C1	REAL300004438975	0	53	0.0	-58.61	389.55	10.77	-47.84
CC1CC(NC(=O)C2(C(=O)[O-])CCCC2)CC[N@H+]1CC1=CC=CC=C1	REAL300004438975	1	53	0.0	-60.33	393.46	10.43	-49.90
CC1=C(C(=O)NC2CC[N@H+](CC3=CC=CC=C3)C(C)C2)C=C(C(=O)[O-])O1	REAL300004438976	0	50	0.0	-69.21	392.48	9.93	-59.28
CC1=C(C(=O)NC2CC[N@@H+](CC3=CC=CC=C3)C(C)C2)C=C(C(=O)[O-])O1	REAL300004438976	1	50	0.0	-69.23	392.42	9.90	-59.33
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CC1CC(NC(=O)C2=CC=C(C=CC(=O)[O-])O2)CC[N@@H+]1CC1=CC=CC=C1	REAL300004438979	0	51	0.0	-63.72	404.95	10.69	-53.03
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CC1CC(NC(=O)C2(C(=O)[O-])CC3(CCC3)C2)CC[N@@H+]1CC1=CC=CC=C1	REAL300004438980	0	57	0.0	-56.67	420.49	11.47	-45.20
CC1CC(NC(=O)C2(C(=O)[O-])CC3(CCC3)C2)CC[N@H+]1CC1=CC=CC=C1	REAL300004438980	1	57	0.0	-57.33	412.93	11.22	-46.11
CC1CC(NC(=O)C2=CC=C(OCC(=O)[O-])C=C2)CC[N@@H+]1CC1=CC=CC=C1	REAL300004438981	0	54	0.0	-76.15	416.41	11.40	-64.75
CC1CC(NC(=O)C2=CC=C(OCC(=O)[O-])C=C2)CC[N@H+]1CC1=CC=CC=C1	REAL300004438981	1	54	0.0	-75.79	404.44	11.67	-64.12
CC1CC(NC(=O)CCSCC(=O)[O-])CC[N@@H+]1CC1=CC=CC=C1	REAL300004438982	0	50	0.0	-72.04	399.19	9.95	-62.09
CC1CC(NC(=O)CCSCC(=O)[O-])CC[N@H+]1CC1=CC=CC=C1	REAL300004438982	1	50	0.0	-72.33	383.28	10.57	-61.76
CC1CC(NC(=O)C2=CC=C(C(=O)[O-])C=N2)CC[N@@H+]1CC1=CC=CC=C1	REAL300004438983	0	49	0.0	-67.90	380.02	8.72	-59.18
CC1CC(NC(=O)C2=CC=C(C(=O)[O-])C=N2)CC[N@H+]1CC1=CC=CC=C1	REAL300004438983	1	49	0.0	-64.82	370.87	9.66	-55.16
CC1CC(NC(=O)COCC(=O)[O-])CC[N@@H+]1CC1=CC=CC=C1	REAL300004438984	0	47	0.0	-77.70	368.29	8.62	-69.08
CC1CC(NC(=O)COCC(=O)[O-])CC[N@H+]1CC1=CC=CC=C1	REAL300004438984	1	47	0.0	-78.98	352.38	9.22	-69.76
CC1CC(NC(=O)C2=CC(C(=O)[O-])=NN2C)CC[N@@H+]1CC1=CC=CC=C1	REAL300004438985	0	50	0.0	-75.81	384.82	8.12	-67.69
CC1CC(NC(=O)C2=CC(C(=O)[O-])=NN2C)CC[N@H+]1CC1=CC=CC=C1	REAL300004438985	1	50	0.0	-85.94	373.18	9.31	-76.63
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CC1CC(NC(=O)C2=CC=C(C=CC(=O)[O-])C=C2)CC[N@@H+]1CC1=CC=CC=C1	REAL300004438989	0	54	0.0	-77.69	417.48	12.40	-65.29
CC1CC(NC(=O)C2=CC=C(C=CC(=O)[O-])C=C2)CC[N@H+]1CC1=CC=CC=C1	REAL300004438989	1	54	0.0	-77.48	405.52	12.68	-64.80
CC1CC(NC(=O)C=CC2=CC(C(=O)[O-])=CO2)CC[N@@H+]1CC1=CC=CC=C1	REAL300004438990	0	51	0.0	-76.18	392.61	10.84	-65.34
CC1CC(NC(=O)C=CC2=CC(C(=O)[O-])=CO2)CC[N@H+]1CC1=CC=CC=C1	REAL300004438990	1	51	0.0	-76.93	401.65	9.90	-67.03
CC1CC(NC(=O)C2=CC=CC=C2CCC(=O)[O-])CC[N@@H+]1CC1=CC=CC=C1	REAL300004438991	0	56	0.0	-81.50	408.21	12.93	-68.57
CC1CC(NC(=O)C2=CC=CC=C2CCC(=O)[O-])CC[N@H+]1CC1=CC=CC=C1	REAL300004438991	1	56	0.0	-81.64	408.51	12.93	-68.71
CC1CC(NC(=O)COCC2=C(C(=O)[O-])N=CO2)CC[N@@H+]1CC1=CC=CC=C1	REAL300004438992	0	53	0.0	-83.13	422.13	6.50	-76.63
CC1CC(NC(=O)COCC2=C(C(=O)[O-])N=CO2)CC[N@H+]1CC1=CC=CC=C1	REAL300004438992	1	53	0.0	-81.27	406.22	7.10	-74.17
CC1CC(NC(=O)C=CC2=CC=C(C(=O)[O-])O2)CC[N@@H+]1CC1=CC=CC=C1	REAL300004438993	0	51	0.0	-73.47	403.25	10.26	-63.21
CC1CC(NC(=O)C=CC2=CC=C(C(=O)[O-])O2)CC[N@H+]1CC1=CC=CC=C1	REAL300004438993	1	51	0.0	-73.46	403.19	10.26	-63.20
CC1CC(NC(=O)[C@H]2CC[C@@H](C(=O)[O-])C2)CC[N@@H+]1CC1=CC=CC=C1	REAL300004438994	0	53	0.0	-82.82	393.81	10.66	-72.16
CC1CC(NC(=O)[C@H]2CC[C@@H](C(=O)[O-])C2)CC[N@H+]1CC1=CC=CC=C1	REAL300004438994	1	53	0.0	-82.16	381.88	10.97	-71.19
CC1=CC=C(C(=O)NC2CC[N@H+](CC3=CC=CC=C3)C(C)C2)C=C1C(=O)[O-]	REAL300004438995	0	53	0.0	-88.82	405.47	11.74	-77.08
CC1=CC=C(C(=O)NC2CC[N@@H+](CC3=CC=CC=C3)C(C)C2)C=C1C(=O)[O-]	REAL300004438995	1	53	0.0	-85.57	389.33	11.93	-73.64
CC1CC(NC(=O)C2=CN=CC(C(=O)[O-])=C2)CC[N@@H+]1CC1=CC=CC=C1	REAL300004438996	0	49	0.0	-78.79	380.56	9.31	-69.48
CC1CC(NC(=O)C2=CN=CC(C(=O)[O-])=C2)CC[N@H+]1CC1=CC=CC=C1	REAL300004438996	1	49	0.0	-76.74	384.46	8.98	-67.76
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CC1=NC=C(C(=O)[O-])C=C1C(=O)NC1CC[N@@H+](CC2=CC=CC=C2)C(C)C1	REAL300004438997	1	52	0.0	-60.73	384.93	10.25	-50.48
CC1CC(NC(=O)CN2C=CC(C(=O)[O-])=N2)CC[N@@H+]1CC1=CC=CC=C1	REAL300004438998	0	50	0.0	-98.40	391.48	9.27	-89.13
CC1CC(NC(=O)CN2C=CC(C(=O)[O-])=N2)CC[N@H+]1CC1=CC=CC=C1	REAL300004438998	1	50	0.0	-91.72	395.38	8.93	-82.79
CC1CC(NC(=O)CCCN2C=CC(C(=O)[O-])=N2)CC[N@@H+]1CC1=CC=CC=C1	REAL300004438999	0	56	0.0	-91.83	439.04	10.30	-81.53
CC1CC(NC(=O)CCCN2C=CC(C(=O)[O-])=N2)CC[N@H+]1CC1=CC=CC=C1	REAL300004438999	1	56	0.0	-96.38	423.13	10.92	-85.46
CC1CC(NC(=O)[C@H]2CC[C@H]2C(=O)[O-])CC[N@@H+]1CC1=CC=CC=C1	REAL300004439000	0	50	0.0	-62.40	377.94	9.64	-52.76
CC1CC(NC(=O)[C@H]2CC[C@H]2C(=O)[O-])CC[N@H+]1CC1=CC=CC=C1	REAL300004439000	1	50	0.0	-64.86	369.89	9.30	-55.56
CC1CC(NC(=O)[C@H]2CC[C@@H](CCC(=O)[O-])O2)CC[N@@H+]1CC1=CC=CC=C1	REAL300004439001	0	57	0.0	-81.12	433.06	10.72	-70.40
CC1CC(NC(=O)[C@H]2CC[C@@H](CCC(=O)[O-])O2)CC[N@H+]1CC1=CC=CC=C1	REAL300004439001	1	57	0.0	-81.07	433.14	10.72	-70.35
CC1CC(NC(=O)CC[C@@H]2C[C@H](C(=O)[O-])CO2)CC[N@@H+]1CC1=CC=CC=C1	REAL300004439002	0	57	0.0	-76.86	428.09	9.91	-66.95
CC1CC(NC(=O)CC[C@@H]2C[C@H](C(=O)[O-])CO2)CC[N@H+]1CC1=CC=CC=C1	REAL300004439002	1	57	0.0	-75.86	425.26	9.23	-66.63
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CC1CC(NC(=O)[C@H]2CC[C@H]2C(=O)[O-])CC[N@H+]1CC1=CC=CC=C1	REAL300004439003	1	50	0.0	-64.86	369.89	9.30	-55.56
CC1CC(NC(=O)[C@H]2C[C@H]2C(=O)[O-])CC[N@@H+]1CC1=CC=CC=C1	REAL300004439004	0	47	0.0	-59.05	360.13	9.54	-49.51
CC1CC(NC(=O)[C@H]2C[C@H]2C(=O)[O-])CC[N@H+]1CC1=CC=CC=C1	REAL300004439004	1	47	0.0	-79.62	353.34	9.87	-69.75
CC1=C(C(=O)NC2CC[N@H+](CC3=CC=CC=C3)C(C)C2)OC(C(=O)[O-])=C1	REAL300004439005	0	50	0.0	-61.93	377.72	10.47	-51.46
CC1=C(C(=O)NC2CC[N@@H+](CC3=CC=CC=C3)C(C)C2)OC(C(=O)[O-])=C1	REAL300004439005	1	50	0.0	-59.84	389.57	10.19	-49.65
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CC1CC(NC(=O)CC2=CC(C(=O)[O-])=CS2)CC[N@H+]1CC1=CC=CC=C1	REAL300004439054	1	50	0.0	-83.58	398.76	10.26	-73.32
CC1CC(NC(=O)CC2=CC=C(C(=O)[O-])C(F)=C2)CC[N@@H+]1CC1=CC=CC=C1	REAL300004439055	0	53	0.0	-91.95	414.62	11.82	-80.13
CC1CC(NC(=O)CC2=CC=C(C(=O)[O-])C(F)=C2)CC[N@H+]1CC1=CC=CC=C1	REAL300004439055	1	53	0.0	-89.35	411.80	11.15	-78.20
CC1CC(NC(=O)[C@H]2[C@@H](C(=O)[O-])C2(C)C)CC[N@@H+]1CC1=CC=CC=C1	REAL300004439056	0	53	0.0	-68.75	378.05	11.34	-57.41
CC1CC(NC(=O)[C@H]2[C@@H](C(=O)[O-])C2(C)C)CC[N@H+]1CC1=CC=CC=C1	REAL300004439056	1	53	0.0	-63.76	392.00	10.64	-53.12
CC1CC(NC(=O)C23CCC(C(=O)[O-])(CC2)CC3)CC[N@@H+]1CC1=CC=CC=C1	REAL300004439057	0	60	0.0	-78.84	426.23	11.36	-67.48
CC1CC(NC(=O)C23CCC(C(=O)[O-])(CC2)CC3)CC[N@H+]1CC1=CC=CC=C1	REAL300004439057	1	60	0.0	-77.35	432.89	11.68	-65.67
COC1=CC=C(O)C(C(C)NC(=O)C[N@@H+]2CCCC(C(=O)[O-])C2)=C1	REAL300004439134	0	48	0.0	-50.19	366.39	4.83	-45.36
COC1=CC=C(O)C(C(C)NC(=O)C[N@H+]2CCCC(C(=O)[O-])C2)=C1	REAL300004439134	1	48	0.0	-50.19	366.38	4.80	-45.39
O=C([O-])C1CCC[N@H+](CC(=O)NC2=CC=C(OC3=CC=CC=C3)C=N2)C1	REAL300004439260	1	47	0.0	-52.56	374.10	9.21	-43.35
O=C([O-])C1CCC[N@@H+](CC(=O)NC2=CC=C(OC3=CC=CC=C3)C=N2)C1	REAL300004439260	1	47	0.0	-54.10	375.33	9.78	-44.32
CC(C1=CC=C(F)C=C1F)N1CCN(C(=O)C[N@@H+]2CCCC(C(=O)[O-])C2)CC1	REAL300004439377	0	55	0.0	-49.84	415.24	9.99	-39.85
CC(C1=CC=C(F)C=C1F)N1CCN(C(=O)C[N@H+]2CCCC(C(=O)[O-])C2)CC1	REAL300004439377	1	55	0.0	-46.45	405.91	9.32	-37.13
COC1=CC=[NH+]C(N2CCN(C(=O)C3=CC=C(C(=O)[O-])C=C3)CC2)=C1	REAL300004439410	0	44	0.0	-68.41	347.56	6.90	-61.51
COC1=CC=[NH+]C(N2CCN(C(=O)C3=CC=CC(OCC(=O)[O-])=C3)CC2)=C1	REAL300004439411	0	48	0.0	-75.79	378.69	7.17	-68.62
COC1=CC=[NH+]C(N2CCN(C(=O)C3=CC=CC(C(=O)[O-])=C3)CC2)=C1	REAL300004439412	0	44	0.0	-77.98	347.59	6.88	-71.10
COC1=CC=[NH+]C(N2CCN(C(=O)C3=CC=C(C(=O)[O-])S3)CC2)=C1	REAL300004439413	0	41	0.0	-66.17	341.54	6.12	-60.05
COC1=CC=[NH+]C(N2CCN(C(=O)C3=CC=CC(C(=O)[O-])=N3)CC2)=C1	REAL300004439414	0	43	0.0	-60.78	344.96	5.98	-54.80
COC1=CC=[NH+]C(N2CCN(C(=O)CCC3=CC=C(C(=O)[O-])C=C3)CC2)=C1	REAL300004439415	0	50	0.0	-75.22	395.49	8.79	-66.43
COC1=CC=[NH+]C(N2CCN(C(=O)C3=CC=NC(C(=O)[O-])=C3)CC2)=C1	REAL300004439416	0	43	0.0	-68.51	345.41	5.20	-63.31
COC1=CC=[NH+]C(N2CCN(C(=O)C=CC3=CC=C(C(=O)[O-])C=C3)CC2)=C1	REAL300004439417	0	48	0.0	-74.98	382.83	8.46	-66.52
COC1=CC=[NH+]C(N2CCN(C(=O)C3=CC(C(=O)[O-])=CC([N+](=O)[O-])=C3)CC2)=C1	REAL300004439418	0	46	0.0	-67.57	377.16	7.60	-59.97
COC1=CC=[NH+]C(N2CCN(C(=O)C3=CC(C(=O)[O-])=CC([N+](=O)[O-])=C3)CC2)=C1	REAL300004439419	0	46	0.0	-67.57	377.16	7.60	-59.97
COC1=CC=[NH+]C(N2CCN(C(=O)C3=CC=C(C(=O)[O-])O3)CC2)=C1	REAL300004439420	0	41	0.0	-59.95	332.63	5.57	-54.38
COC1=CC=[NH+]C(N2CCN(C(=O)CCC3=CC=CC=C3C(=O)[O-])CC2)=C1	REAL300004439421	0	50	0.0	-64.18	386.84	8.54	-55.64
COC1=CC=[NH+]C(N2CCN(C(=O)C3=CC(C)=C(OCC(=O)[O-])C(C)=C3)CC2)=C1	REAL300004439422	0	54	0.0	-71.48	424.81	8.78	-62.70
COC1=CC=[NH+]C(N2CCN(C(=O)CC3=CC=CC(C(=O)[O-])=C3)CC2)=C1	REAL300004439423	0	47	0.0	-82.66	374.10	7.97	-74.69
COC1=CC=[NH+]C(N2CCN(C(=O)C3(C(=O)[O-])CC3)CC2)=C1	REAL300004439424	0	41	0.0	-61.36	320.96	5.45	-55.91
COC1=CC=[NH+]C(N2CCN(C(=O)C3(C(=O)[O-])CC3)CC2)=C1	REAL300004439425	0	41	0.0	-61.36	320.96	5.45	-55.91
COC1=CC=[NH+]C(N2CCN(C(=O)C3CCCC(C(=O)[O-])C3)CC2)=C1	REAL300004439426	0	50	0.0	-62.23	374.72	7.36	-54.87
COC1=CC=[NH+]C(N2CCN(C(=O)C3=CC=C(C(=O)[O-])N=C3)CC2)=C1	REAL300004439427	0	43	0.0	-68.22	343.55	5.03	-63.19
COC1=CC=[NH+]C(N2CCN(C(=O)C3=CC=C(C(=O)[O-])C=N3)CC2)=C1	REAL300004439428	0	43	0.0	-61.60	344.24	5.99	-55.61
COC1=CC=[NH+]C(N2CCN(C(=O)CC(C)(C)CC(=O)[O-])CC2)=C1	REAL300004439429	0	49	0.0	-70.04	358.58	6.73	-63.31
COC1=CC=[NH+]C(N2CCN(C(=O)C3=CC=C(C(=O)[O-])C=C3F)CC2)=C1	REAL300004439430	0	44	0.0	-67.56	355.77	7.02	-60.54
COC1=CC=[NH+]C(N2CCN(C(=O)C3=CN=C(C(=O)[O-])C=N3)CC2)=C1	REAL300004439431	0	42	0.0	-63.77	339.49	4.15	-59.62
COC1=CC=[NH+]C(N2CCN(C(=O)[C@H]3CC[C@H](C(=O)[O-])CC3)CC2)=C1	REAL300004439432	0	50	0.0	-70.37	375.25	7.37	-63.00
COC1=CC=[NH+]C(N2CCN(C(=O)C3CCC(C(=O)[O-])CC3)CC2)=C1	REAL300004439433	0	50	0.0	-69.73	373.85	7.37	-62.36
COC1=CC=[NH+]C(N2CCN(C(=O)CC3=CC=C(C(=O)[O-])C=C3)CC2)=C1	REAL300004439434	0	47	0.0	-82.27	374.10	7.97	-74.30
COC1=CC=[NH+]C(N2CCN(C(=O)CN3C=C(C(=O)[O-])N=N3)CC2)=C1	REAL300004439435	0	43	0.0	-83.89	351.27	3.90	-79.99
COC1=CC=[NH+]C(N2CCN(C(=O)C3=CC=C(C(=O)[O-])C(C)=N3)CC2)=C1	REAL300004439436	0	46	0.0	-61.76	364.43	6.64	-55.12
COC1=CC=[NH+]C(N2CCN(C(=O)C3=CC=C(C(=O)[O-])C=C3)CC2)=C1	REAL300004439437	0	44	0.0	-68.41	347.56	6.90	-61.51
COC1=CC=[NH+]C(N2CCN(C(=O)[C@H]3CC[C@@H](C(=O)[O-])C3)CC2)=C1	REAL300004439438	0	47	0.0	-78.10	353.20	6.66	-71.44
COC1=CC=[NH+]C(N2CCN(C(=O)C3=CC=CC(CC(=O)[O-])=C3)CC2)=C1	REAL300004439439	0	47	0.0	-67.85	371.85	7.73	-60.12
COC1=CC=[NH+]C(N2CCN(C(=O)C3=C(CC(=O)[O-])OC=C3)CC2)=C1	REAL300004439440	0	44	0.0	-77.49	351.94	5.97	-71.52
COC1=CC=[NH+]C(N2CCN(C(=O)C3=C(CC(=O)[O-])OC=C3C)CC2)=C1	REAL300004439441	0	47	0.0	-48.34	369.82	6.49	-41.85
COC1=CC=[NH+]C(N2CCN(C(=O)C3=CC(C(=O)[O-])=CC=N3)CC2)=C1	REAL300004439442	0	43	0.0	-69.03	344.43	6.01	-63.02
COC1=CC=[NH+]C(N2CCN(C(=O)C34CC(C(=O)[O-])(C3)C4)CC2)=C1	REAL300004439443	0	45	0.0	-68.84	347.54	6.63	-62.21
COC1=CC=[NH+]C(N2CCN(C(=O)C3(C(=O)[O-])CCC3)CC2)=C1	REAL300004439444	0	44	0.0	-59.28	330.54	5.85	-53.43
COC1=CC=[NH+]C(N2CCN(C(=O)C(C)(C)C(=O)[O-])CC2)=C1	REAL300004439445	0	43	0.0	-50.59	322.98	5.11	-45.48
COC1=CC=[NH+]C(N2CCN(C(=O)CC3CCC(C(=O)[O-])CC3)CC2)=C1	REAL300004439446	0	53	0.0	-69.29	385.89	7.97	-61.32
COC1=CC=[NH+]C(N2CCN(C(=O)C34CCC(C(=O)[O-])(CC3)C4)CC2)=C1	REAL300004439447	0	51	0.0	-79.01	375.48	7.37	-71.64
COC1=CC=[NH+]C(N2CCN(C(=O)C34CCC(C(=O)[O-])(CC3)CC4)CC2)=C1	REAL300004439448	0	54	0.0	-72.18	383.83	7.57	-64.61
COC1=CC=[NH+]C(N2CCN(C(=O)CC(C)(C)CC(=O)[O-])CC2)=C1	REAL300004439449	0	49	0.0	-70.04	358.58	6.73	-63.31
COC1=CC=[NH+]C(N2CCN(C(=O)CCCC(=O)[O-])CC2)=C1	REAL300004439450	0	43	0.0	-73.44	336.23	5.91	-67.53
COC1=CC=[NH+]C(N2CCN(C(=O)CC(C)CC(=O)[O-])CC2)=C1	REAL300004439451	0	46	0.0	-72.53	348.83	6.36	-66.17
COC1=CC=[NH+]C(N2CCN(C(=O)C3=CC=NC4=C(C(=O)[O-])C=NN43)CC2)=C1	REAL300004439452	0	46	0.0	-80.92	377.51	5.97	-74.95
COC1=CC=[NH+]C(N2CCN(C(=O)C3=C(CC(=O)[O-])C4=CC=CC=C4N3)CC2)=C1	REAL300004439453	0	51	0.0	-68.34	400.70	8.13	-60.21
COC1=CC=[NH+]C(N2CCN(C(=O)C3=NOC(C(=O)[O-])=C3)CC2)=C1	REAL300004439454	0	40	0.0	-60.35	327.11	5.09	-55.26
COC1=CC=[NH+]C(N2CCN(C(=O)C3(C(=O)[O-])CCCC3)CC2)=C1	REAL300004439455	0	47	0.0	-62.82	347.38	6.33	-56.49
COC1=CC=[NH+]C(N2CCN(C(=O)C3=C(C)OC(C(=O)[O-])=C3)CC2)=C1	REAL300004439456	0	44	0.0	-66.89	352.89	6.22	-60.67
COC1=CC=[NH+]C(N2CCN(C(=O)C3=CC(C)=C(C(=O)[O-])O3)CC2)=C1	REAL300004439457	0	44	0.0	-60.21	350.55	6.15	-54.06
COC1=CC=[NH+]C(N2CCN(C(=O)CN3C=C(C(=O)[O-])C=N3)CC2)=C1	REAL300004439458	0	44	0.0	-79.67	356.14	5.40	-74.27
COC1=CC=[NH+]C(N2CCN(C(=O)C3=CC=C(C=CC(=O)[O-])O3)CC2)=C1	REAL300004439459	0	45	0.0	-63.43	365.75	6.79	-56.64
COC1=CC=[NH+]C(N2CCN(C(=O)C3(C(=O)[O-])CC4(CCC4)C3)CC2)=C1	REAL300004439460	0	51	0.0	-58.55	374.71	7.56	-50.99
COC1=CC=[NH+]C(N2CCN(C(=O)C3=CC=C(OCC(=O)[O-])C=C3)CC2)=C1	REAL300004439461	0	48	0.0	-69.10	378.57	7.18	-61.92
COC1=CC=[NH+]C(N2CCN(C(=O)CCSCC(=O)[O-])CC2)=C1	REAL300004439462	0	44	0.0	-68.26	359.26	6.50	-61.76
COC1=CC=[NH+]C(N2CCN(C(=O)C3=CC=C(C(=O)[O-])C=N3)CC2)=C1	REAL300004439463	0	43	0.0	-61.60	344.24	5.99	-55.61
COC1=CC=[NH+]C(N2CCN(C(=O)COCC(=O)[O-])CC2)=C1	REAL300004439464	0	41	0.0	-75.71	328.36	5.18	-70.53
COC1=CC=[NH+]C(N2CCN(C(=O)C3=CC(C(=O)[O-])=NN3C)CC2)=C1	REAL300004439465	0	44	0.0	-69.32	348.09	4.65	-64.67
COC1=CC=[NH+]C(N2CCN(C(=O)[C@H]3C[C@@H](C)[C@H](C(=O)[O-])O3)CC2)=C1	REAL300004439466	0	48	0.0	-75.73	367.69	6.63	-69.10
COC1=CC=[NH+]C(N2CCN(C(=O)C(C)(C)CCC(=O)[O-])CC2)=C1	REAL300004439467	0	49	0.0	-76.13	358.45	6.26	-69.87
COC1=CC=[NH+]C(N2CCN(C(=O)C3=CC=C(CC(=O)[O-])C=C3)CC2)=C1	REAL300004439468	0	47	0.0	-63.37	371.87	7.74	-55.63
COC1=CC=[NH+]C(N2CCN(C(=O)C3=CC=C(C=CC(=O)[O-])C=C3)CC2)=C1	REAL300004439469	0	48	0.0	-70.98	379.64	8.18	-62.80
COC1=CC=[NH+]C(N2CCN(C(=O)C=CC3=CC(C(=O)[O-])=CO3)CC2)=C1	REAL300004439470	0	45	0.0	-71.65	367.36	6.71	-64.94
COC1=CC=[NH+]C(N2CCN(C(=O)C3=CC=CC=C3CCC(=O)[O-])CC2)=C1	REAL300004439471	0	50	0.0	-64.32	388.32	8.39	-55.93
COC1=CC=[NH+]C(N2CCN(C(=O)COCC3=C(C(=O)[O-])N=CO3)CC2)=C1	REAL300004439472	0	47	0.0	-78.54	382.21	3.07	-75.47
COC1=CC=[NH+]C(N2CCN(C(=O)C=CC3=CC=C(C(=O)[O-])O3)CC2)=C1	REAL300004439473	0	45	0.0	-66.82	368.92	7.06	-59.76
COC1=CC=[NH+]C(N2CCN(C(=O)[C@H]3CC[C@@H](C(=O)[O-])C3)CC2)=C1	REAL300004439474	0	47	0.0	-78.10	353.20	6.66	-71.44
COC1=CC=[NH+]C(N2CCN(C(=O)C3=CC=C(C)C(C(=O)[O-])=C3)CC2)=C1	REAL300004439475	0	47	0.0	-74.28	365.12	7.49	-66.79
COC1=CC=[NH+]C(N2CCN(C(=O)C3=CN=CC(C(=O)[O-])=C3)CC2)=C1	REAL300004439476	0	43	0.0	-61.82	344.70	5.18	-56.64
COC1=CC=[NH+]C(N2CCN(C(=O)C3=CC(C(=O)[O-])=CN=C3C)CC2)=C1	REAL300004439477	0	46	0.0	-63.83	362.50	5.76	-58.07
COC1=CC=[NH+]C(N2CCN(C(=O)CN3C=CC(C(=O)[O-])=N3)CC2)=C1	REAL300004439478	0	44	0.0	-92.69	355.52	5.42	-87.27
COC1=CC=[NH+]C(N2CCN(C(=O)CCCN3C=CC(C(=O)[O-])=N3)CC2)=C1	REAL300004439479	0	50	0.0	-92.23	399.11	6.84	-85.39
COC1=CC=[NH+]C(N2CCN(C(=O)[C@H]3CC[C@H]3C(=O)[O-])CC2)=C1	REAL300004439480	0	44	0.0	-73.12	335.00	6.89	-66.23
COC1=CC=[NH+]C(N2CCN(C(=O)[C@H]3CC[C@@H](CCC(=O)[O-])O3)CC2)=C1	REAL300004439481	0	51	0.0	-79.79	389.81	7.08	-72.71
COC1=CC=[NH+]C(N2CCN(C(=O)CC[C@@H]3C[C@H](C(=O)[O-])CO3)CC2)=C1	REAL300004439482	0	51	0.0	-72.74	392.17	6.11	-66.63
COC1=CC=[NH+]C(N2CCN(C(=O)[C@H]3CC[C@H]3C(=O)[O-])CC2)=C1	REAL300004439483	0	44	0.0	-73.12	335.00	6.89	-66.23
COC1=CC=[NH+]C(N2CCN(C(=O)[C@H]3C[C@H]3C(=O)[O-])CC2)=C1	REAL300004439484	0	41	0.0	-79.06	320.72	6.68	-72.38
COC1=CC=[NH+]C(N2CCN(C(=O)C3=C(C)C=C(C(=O)[O-])O3)CC2)=C1	REAL300004439485	0	44	0.0	-60.38	350.36	6.26	-54.12
COC1=CC=[NH+]C(N2CCN(C(=O)[C@@H]3C4C=CC(CC4)[C@@H]3C(=O)[O-])CC2)=C1	REAL300004439486	0	52	0.0	-70.22	379.50	8.41	-61.81
CCC(C(=O)[O-])C(=O)N1CCN(C2=CC(OC)=CC=[NH+]2)CC1	REAL300004439487	0	43	0.0	-60.34	329.99	5.52	-54.82
COC1=CC=[NH+]C(N2CCN(C(=O)C(C(=O)[O-])C(C)C)CC2)=C1	REAL300004439488	0	46	0.0	-61.33	339.02	5.97	-55.36
COC1=CC=[NH+]C(N2CCN(C(=O)[C@H]3CCCC[C@H]3C(=O)[O-])CC2)=C1	REAL300004439489	0	50	0.0	-63.97	361.48	7.72	-56.25
COC1=CC=[NH+]C(N2CCN(C(=O)[C@@H]3C[C@H]3C(=O)[O-])CC2)=C1	REAL300004439491	0	41	0.0	-68.76	325.24	5.79	-62.97
COC1=CC=[NH+]C(N2CCN(C(=O)C3(C(=O)[O-])CC3C3=CC=CC=C3)CC2)=C1	REAL300004439492	0	51	0.0	-65.91	395.96	8.90	-57.01
COC1=CC=[NH+]C(N2CCN(C(=O)C3=C(CC(=O)[O-])C4=CC=CC=C4N3)CC2)=C1	REAL300004439493	0	51	0.0	-68.34	400.70	8.13	-60.21
COC1=CC=[NH+]C(N2CCN(C(=O)CN3C=C(C(=O)[O-])C4=CC=CC=C43)CC2)=C1	REAL300004439494	0	51	0.0	-92.33	407.46	9.37	-82.96
COC1=CC=[NH+]C(N2CCN(C(=O)C3CC4(CC4C(=O)[O-])C3)CC2)=C1	REAL300004439495	0	48	0.0	-79.15	372.10	7.63	-71.52
COC1=CC=[NH+]C(N2CCN(C(=O)[C@H]3C[C@@H](C(=O)[O-])C3)CC2)=C1	REAL300004439496	0	44	0.0	-75.84	340.80	6.25	-69.59
COC1=CC=[NH+]C(N2CCN(C(=O)[C@H]3C[C@]3(C(=O)[O-])C(C)C)CC2)=C1	REAL300004439497	0	50	0.0	-80.69	378.32	8.37	-72.32
COC1=CC=[NH+]C(N2CCN(C(=O)C3=CC(C(=O)[O-])=CC=C3C)CC2)=C1	REAL300004439498	0	47	0.0	-67.45	367.26	7.57	-59.88
COC1=CC=[NH+]C(N2CCN(C(=O)C3CC(C)(C(=O)[O-])C3)CC2)=C1	REAL300004439499	0	47	0.0	-64.27	357.46	6.64	-57.63
COC1=CC=[NH+]C(N2CCN(C(=O)C3=C(C(=O)[O-])SC=C3)CC2)=C1	REAL300004439500	0	41	0.0	-69.93	337.38	6.83	-63.10
COC1=CC=[NH+]C(N2CCN(C(=O)C3=CC(C(=O)[O-])=NN3)CC2)=C1	REAL300004439501	0	41	0.0	-73.77	330.04	3.74	-70.03
COC1=CC=[NH+]C(N2CCN(C(=O)C3=CN=CC(C(=O)[O-])=C3C)CC2)=C1	REAL300004439502	0	46	0.0	-65.63	357.60	5.61	-60.02
CCCC(C(=O)[O-])C(=O)N1CCN(C2=CC(OC)=CC=[NH+]2)CC1	REAL300004439503	0	46	0.0	-60.67	349.99	6.33	-54.34
COC1=CC=[NH+]C(N2CCN(C(=O)C3=CC=C(C(=O)[O-])C=C3C)CC2)=C1	REAL300004439504	0	47	0.0	-69.71	367.23	7.58	-62.13
COC1=CC=[NH+]C(N2CCN(C(=O)C3=CC=C(C(=O)[O-])C=C3Cl)CC2)=C1	REAL300004439505	0	44	0.0	-66.74	364.43	7.43	-59.31
COC1=CC=[NH+]C(N2CCN(C(=O)C3CC4(CC(C(=O)[O-])C4)C3)CC2)=C1	REAL300004439506	0	51	0.0	-73.24	389.39	8.09	-65.15
COC1=CC=[NH+]C(N2CCN(C(=O)C3=CC(OC)=CC(C(=O)[O-])=N3)CC2)=C1	REAL300004439507	0	47	0.0	-52.18	374.32	5.34	-46.84
COC1=CC=[NH+]C(N2CCN(C(=O)C3=CC=C(C(=O)[O-])N3C)CC2)=C1	REAL300004439508	0	45	0.0	-69.78	348.44	6.17	-63.61
COC1=CC=[NH+]C(N2CCN(C(=O)C3(C(=O)[O-])CC=CC3)CC2)=C1	REAL300004439509	0	45	0.0	-61.91	337.67	6.25	-55.66
COC1=CC=[NH+]C(N2CCN(C(=O)C3=CC=C(CCC(=O)[O-])C=C3)CC2)=C1	REAL300004439510	0	50	0.0	-68.13	393.27	8.55	-59.58
COC1=CC=[NH+]C(N2CCN(C(=O)C3=C(C(=O)[O-])C(C)=NN3)CC2)=C1	REAL300004439511	0	44	0.0	-65.70	351.52	3.85	-61.85
COC1=CC=[NH+]C(N2CCN(C(=O)C3=NNC(C)=C3C(=O)[O-])CC2)=C1	REAL300004439511	1	44	0.0	-75.33	344.19	5.46	-69.87
COC1=CC=[NH+]C(N2CCN(C(=O)CC3(CC(=O)[O-])CC3)CC2)=C1	REAL300004439512	0	47	0.0	-66.37	363.04	7.03	-59.34
COC1=CC=[NH+]C(N2CCN(C(=O)C3CC4(C3)C(C(=O)[O-])C4(F)F)CC2)=C1	REAL300004439513	0	48	0.0	-59.62	382.37	7.72	-51.90
COC1=CC=[NH+]C(N2CCN(C(=O)C3=CSC(C(=O)[O-])=N3)CC2)=C1	REAL300004439514	0	40	0.0	-52.73	336.22	4.94	-47.79
COC1=CC=[NH+]C(N2CCN(C(=O)C(OC)C(=O)[O-])CC2)=C1	REAL300004439515	0	41	0.0	-63.98	321.77	4.66	-59.32
COC1=CC=[NH+]C(N2CCN(C(=O)[C@@]3(C)C[C@H]3C(=O)[O-])CC2)=C1	REAL300004439516	0	44	0.0	-66.29	338.43	5.99	-60.30
COC1=CC=[NH+]C(N2CCN(C(=O)C3=C(C)SC(C(=O)[O-])=C3)CC2)=C1	REAL300004439517	0	44	0.0	-65.86	360.13	6.82	-59.04
COC1=CC=[NH+]C(N2CCN(C(=O)C3=C(F)C=CC(C(=O)[O-])=C3C)CC2)=C1	REAL300004439518	0	47	0.0	-66.55	377.90	7.67	-58.88
COC1=CC=[NH+]C(N2CCN(C(=O)C3=CC4=C(C(=O)[O-])C=CC=C4S3)CC2)=C1	REAL300004439519	0	47	0.0	-76.17	382.61	8.21	-67.96
COC1=CC=[NH+]C(N2CCN(C(=O)CCC3=CC=CN=C3C(=O)[O-])CC2)=C1	REAL300004439520	0	49	0.0	-76.98	382.98	6.76	-70.22
COC1=CC=[NH+]C(N2CCN(C(=O)C34CC(C(=O)[O-])(C3)CO4)CC2)=C1	REAL300004439521	0	46	0.0	-65.24	357.24	5.11	-60.13
COC1=CC=[NH+]C(N2CCN(C(=O)/C=C/C3=CC=C(C(=O)[O-])C=C3)CC2)=C1	REAL300004439522	0	48	0.0	-75.44	382.87	8.47	-66.97
COC1=CC=[NH+]C(N2CCN(C(=O)C3(C(=O)[O-])CC3C)CC2)=C1	REAL300004439523	0	44	0.0	-61.22	339.10	6.06	-55.16
COC1=CC=[NH+]C(N2CCN(C(=O)C3(C(=O)[O-])CC4(CCC4)C3)CC2)=C1	REAL300004439524	0	51	0.0	-58.55	374.71	7.56	-50.99
COC1=CC=[NH+]C(N2CCN(C(=O)C3=C(C(=O)[O-])C=NN3C)CC2)=C1	REAL300004439525	0	44	0.0	-61.37	356.06	4.59	-56.78
COC1=CC=[NH+]C(N2CCN(C(=O)C3=CC4=C(N3)C(C(=O)[O-])=CS4)CC2)=C1	REAL300004439526	0	45	0.0	-64.21	371.41	6.50	-57.71
COC1=CC=[NH+]C(N2CCN(C(=O)C3=CC4=C(C=C(C(=O)[O-])S4)N3)CC2)=C1	REAL300004439527	0	45	0.0	-71.66	371.63	6.62	-65.04
COC1=CC=[NH+]C(N2CCN(C(=O)C3=CC4=C(N3)C(C(=O)[O-])=CO4)CC2)=C1	REAL300004439528	0	45	0.0	-65.13	362.74	5.63	-59.50
COC1=CC=[NH+]C(N2CCN(C(=O)C3=CC=CC(C(=O)[O-])=C3C)CC2)=C1	REAL300004439529	0	47	0.0	-70.76	362.50	7.48	-63.28
COC1=CC=[NH+]C(N2CCN(C(=O)C=CC3=CC=C(C(=O)[O-])N=C3)CC2)=C1	REAL300004439530	0	47	0.0	-76.00	378.60	6.68	-69.32
C=C1CCC1(C(=O)[O-])C(=O)N1CCN(C2=CC(OC)=CC=[NH+]2)CC1	REAL300004439531	0	45	0.0	-60.35	338.44	6.09	-54.26
COC1=CC=[NH+]C(N2CCN(C(=O)C3=CC(C(=O)[O-])=CS3)CC2)=C1	REAL300004439532	0	41	0.0	-73.07	340.56	5.94	-67.13
COC1=CC=[NH+]C(N2CCN(C(=O)[C@@H]3[C@H]4CC[C@H](O4)[C@@H]3C(=O)[O-])CC2)=C1	REAL300004439533	0	49	0.0	-63.30	367.22	5.94	-57.36
COC1=CC=[NH+]C(N2CCN(C(=O)C3=CC=CC4=C(C(=O)[O-])C=CC=C34)CC2)=C1	REAL300004439534	0	50	0.0	-72.96	389.39	9.05	-63.91
COC1=CC=[NH+]C(N2CCN(C(=O)[C@@]3(C(C)C)C[C@H]3C(=O)[O-])CC2)=C1	REAL300004439535	0	50	0.0	-51.08	370.56	6.85	-44.23
COC1=CC=[NH+]C(N2CCN(C(=O)CC3=CC=C(C(=O)[O-])C=C3C)CC2)=C1	REAL300004439536	0	50	0.0	-83.84	390.79	8.44	-75.40
COC1=CC=[NH+]C(N2CCN(C(=O)CC3=CC(C(=O)[O-])=CS3)CC2)=C1	REAL300004439537	0	44	0.0	-77.35	365.64	7.12	-70.23
COC1=CC=[NH+]C(N2CCN(C(=O)CC3=CC=C(C(=O)[O-])C(F)=C3)CC2)=C1	REAL300004439538	0	47	0.0	-85.42	378.64	8.01	-77.41
COC1=CC=[NH+]C(N2CCN(C(=O)[C@H]3[C@@H](C(=O)[O-])C3(C)C)CC2)=C1	REAL300004439539	0	47	0.0	-72.22	355.27	6.79	-65.43
COC1=CC=[NH+]C(N2CCN(C(=O)C34CCC(C(=O)[O-])(CC3)CC4)CC2)=C1	REAL300004439540	0	54	0.0	-72.18	383.83	7.57	-64.61
CC1=CC=CC(CN(CC[NH+](C)C)C(=O)C2=CC=C(C(=O)[O-])C=C2)=C1	REAL300004439596	0	49	0.0	-79.18	386.52	11.74	-67.44
CC1=CC=CC(CN(CC[NH+](C)C)C(=O)C2=CC=CC(OCC(=O)[O-])=C2)=C1	REAL300004439597	0	53	0.0	-97.17	417.57	12.02	-85.15
CC1=CC=CC(CN(CC[NH+](C)C)C(=O)C2=CC=CC(C(=O)[O-])=C2)=C1	REAL300004439598	0	49	0.0	-96.89	375.19	11.26	-85.63
CC1=CC=CC(CN(CC[NH+](C)C)C(=O)C2=CC=C(C(=O)[O-])S2)=C1	REAL300004439599	0	46	0.0	-66.55	375.41	10.62	-55.93
CC1=CC=CC(CN(CC[NH+](C)C)C(=O)C2=CC=CC(C(=O)[O-])=N2)=C1	REAL300004439600	0	48	0.0	-37.38	381.15	11.28	-26.10
CC1=CC=CC(CN(CC[NH+](C)C)C(=O)CCC2=CC=C(C(=O)[O-])C=C2)=C1	REAL300004439601	0	55	0.0	-83.46	437.55	13.67	-69.79
CC1=CC=CC(CN(CC[NH+](C)C)C(=O)C2=CC=NC(C(=O)[O-])=C2)=C1	REAL300004439602	0	48	0.0	-92.94	376.22	9.64	-83.30
CC1=CC=CC(CN(CC[NH+](C)C)C(=O)C=CC2=CC=C(C(=O)[O-])C=C2)=C1	REAL300004439603	0	53	0.0	-85.86	427.01	13.43	-72.43
CC1=CC=CC(CN(CC[NH+](C)C)C(=O)C2=CC(C(=O)[O-])=CC([N+](=O)[O-])=C2)=C1	REAL300004439604	0	51	0.0	-78.61	408.05	12.06	-66.55
CC1=CC=CC(CN(CC[NH+](C)C)C(=O)C2=CC(C(=O)[O-])=CC([N+](=O)[O-])=C2)=C1	REAL300004439605	0	51	0.0	-78.61	408.05	12.06	-66.55
CC1=CC=CC(CN(CC[NH+](C)C)C(=O)C2=CC=C(C(=O)[O-])O2)=C1	REAL300004439606	0	46	0.0	-47.50	373.27	10.64	-36.86
CC1=CC=CC(CN(CC[NH+](C)C)C(=O)CCC2=CC=CC=C2C(=O)[O-])=C1	REAL300004439607	0	55	0.0	-67.21	429.00	13.41	-53.80
CC1=CC=CC(CN(CC[NH+](C)C)C(=O)C2=CC(C)=C(OCC(=O)[O-])C(C)=C2)=C1	REAL300004439608	0	59	0.0	-86.15	457.64	13.27	-72.88
CC1=CC=CC(CN(CC[NH+](C)C)C(=O)CC2=CC=CC(C(=O)[O-])=C2)=C1	REAL300004439609	0	52	0.0	-94.72	410.36	12.64	-82.08
CC1=CC=CC(CN(CC[NH+](C)C)C(=O)C2CCCC(C(=O)[O-])C2)=C1	REAL300004439610	0	55	0.0	-97.12	407.02	12.03	-85.09
CC1=CC=CC(CN(CC[NH+](C)C)C(=O)C2=CC=C(C(=O)[O-])N=C2)=C1	REAL300004439611	0	48	0.0	-80.96	366.35	9.27	-71.69
CC1=CC=CC(CN(CC[NH+](C)C)C(=O)C2=CC=C(C(=O)[O-])C=N2)=C1	REAL300004439612	0	48	0.0	-61.84	384.88	11.35	-50.49
CC1=CC=CC(CN(CC[NH+](C)C)C(=O)CC(C)(C)CC(=O)[O-])=C1	REAL300004439613	0	54	0.0	-81.63	394.84	11.41	-70.22
CC1=CC=CC(CN(CC[NH+](C)C)C(=O)C2=CC=C(C(=O)[O-])C=C2F)=C1	REAL300004439614	0	49	0.0	-71.88	394.87	11.81	-60.07
CC1=CC=CC(CN(CC[NH+](C)C)C(=O)C2=CN=C(C(=O)[O-])C=N2)=C1	REAL300004439615	0	47	0.0	-65.88	367.31	9.21	-56.67
CC1=CC=CC(CN(CC[NH+](C)C)C(=O)[C@H]2CC[C@H](C(=O)[O-])CC2)=C1	REAL300004439616	0	55	0.0	-77.93	406.62	11.85	-66.08
CC1=CC=CC(CN(CC[NH+](C)C)C(=O)C2CCC(C(=O)[O-])CC2)=C1	REAL300004439617	0	55	0.0	-100.48	405.69	12.00	-88.48
CC1=CC=CC(CN(CC[NH+](C)C)C(=O)CC2=CC=C(C(=O)[O-])C=C2)=C1	REAL300004439618	0	52	0.0	-99.13	416.15	12.86	-86.27
CC1=CC=CC(CN(CC[NH+](C)C)C(=O)CN2C=C(C(=O)[O-])N=N2)=C1	REAL300004439619	0	48	0.0	-100.12	387.59	8.58	-91.54
CC1=CC=CC(CN(CC[NH+](C)C)C(=O)C2=CC=C(C(=O)[O-])C(C)=N2)=C1	REAL300004439620	0	51	0.0	-70.41	396.12	11.71	-58.70
CC1=CC=CC(CN(CC[NH+](C)C)C(=O)C2=CC=C(C(=O)[O-])C=C2)=C1	REAL300004439621	0	49	0.0	-79.18	386.52	11.74	-67.44
CC1=CC=CC(CN(CC[NH+](C)C)C(=O)[C@H]2CC[C@@H](C(=O)[O-])C2)=C1	REAL300004439622	0	52	0.0	-93.20	398.83	11.68	-81.52
CC1=CC=CC(CN(CC[NH+](C)C)C(=O)C2=CC=CC(CC(=O)[O-])=C2)=C1	REAL300004439623	0	52	0.0	-81.07	402.43	12.16	-68.91
CC1=CC=CC(CN(CC[NH+](C)C)C(=O)C2=C(CC(=O)[O-])OC=C2)=C1	REAL300004439624	0	49	0.0	-91.67	385.10	10.60	-81.07
CC1=COC(CC(=O)[O-])=C1C(=O)N(CC[NH+](C)C)CC1=CC(C)=CC=C1	REAL300004439625	0	52	0.0	-88.70	416.65	11.53	-77.17
CC1=CC=CC(CN(CC[NH+](C)C)C(=O)C2=CC(C(=O)[O-])=CC=N2)=C1	REAL300004439626	0	48	0.0	-82.64	385.08	11.36	-71.28
CC1=CC=CC(CN(CC[NH+](C)C)C(=O)CC2CCC(C(=O)[O-])CC2)=C1	REAL300004439627	0	58	0.0	-92.75	436.23	13.12	-79.63
CC1=CC=CC(CN(CC[NH+](C)C)C(=O)CC(C)(C)CC(=O)[O-])=C1	REAL300004439628	0	54	0.0	-81.63	394.84	11.41	-70.22
CC1=CC=CC(CN(CC[NH+](C)C)C(=O)CCCC(=O)[O-])=C1	REAL300004439629	0	48	0.0	-86.05	372.49	10.57	-75.48
CC1=CC=CC(CN(CC[NH+](C)C)C(=O)CC(C)CC(=O)[O-])=C1	REAL300004439630	0	51	0.0	-84.55	385.09	11.03	-73.52
CC1=CC=CC(CN(CC[NH+](C)C)C(=O)C2=CC=NC3=C(C(=O)[O-])C=NN32)=C1	REAL300004439631	0	51	0.0	-79.51	402.83	11.33	-68.18
CC1=CC=CC(CN(CC[NH+](C)C)C(=O)C2=C(CC(=O)[O-])C3=CC=CC=C3N2)=C1	REAL300004439632	0	56	0.0	-98.57	431.88	13.49	-85.08
CC1=CC=CC(CN(CC[NH+](C)C)C(=O)C2=NOC(C(=O)[O-])=C2)=C1	REAL300004439633	0	45	0.0	-62.29	361.15	10.06	-52.23
CC1=C(C(=O)N(CC[NH+](C)C)CC2=CC(C)=CC=C2)C=C(C(=O)[O-])O1	REAL300004439634	0	49	0.0	-57.20	371.82	10.38	-46.82
CC1=C(C(=O)[O-])OC(C(=O)N(CC[NH+](C)C)CC2=CC(C)=CC=C2)=C1	REAL300004439635	0	49	0.0	-48.08	392.66	11.22	-36.86
CC1=CC=CC(CN(CC[NH+](C)C)C(=O)CN2C=C(C(=O)[O-])C=N2)=C1	REAL300004439636	0	49	0.0	-94.95	392.52	10.06	-84.89
CC1=CC=CC(CN(CC[NH+](C)C)C(=O)C2=CC=C(C=CC(=O)[O-])O2)=C1	REAL300004439637	0	50	0.0	-54.56	401.81	11.94	-42.62
CC1=CC=CC(CN(CC[NH+](C)C)C(=O)C2=CC=C(OCC(=O)[O-])C=C2)=C1	REAL300004439638	0	53	0.0	-82.35	412.74	11.81	-70.54
CC1=CC=CC(CN(CC[NH+](C)C)C(=O)CCSCC(=O)[O-])=C1	REAL300004439639	0	49	0.0	-76.72	395.52	11.16	-65.56
CC1=CC=CC(CN(CC[NH+](C)C)C(=O)C2=CC=C(C(=O)[O-])C=N2)=C1	REAL300004439640	0	48	0.0	-61.84	384.88	11.35	-50.49
CC1=CC=CC(CN(CC[NH+](C)C)C(=O)COCC(=O)[O-])=C1	REAL300004439641	0	46	0.0	-88.76	364.62	9.83	-78.93
CC1=CC=CC(CN(CC[NH+](C)C)C(=O)C2=CC(C(=O)[O-])=NN2C)=C1	REAL300004439642	0	49	0.0	-79.24	386.41	8.83	-70.41
CC1=CC=CC(CN(CC[NH+](C)C)C(=O)[C@H]2C[C@@H](C)[C@H](C(=O)[O-])O2)=C1	REAL300004439643	0	53	0.0	-83.08	411.17	11.57	-71.51
CC1=CC=CC(CN(CC[NH+](C)C)C(=O)C2=CC=C(CC(=O)[O-])C=C2)=C1	REAL300004439644	0	52	0.0	-76.75	406.20	12.42	-64.33
CC1=CC=CC(CN(CC[NH+](C)C)C(=O)C2=CC=C(C=CC(=O)[O-])C=C2)=C1	REAL300004439645	0	53	0.0	-82.90	413.83	12.82	-70.08
CC1=CC=CC(CN(CC[NH+](C)C)C(=O)C=CC2=CC(C(=O)[O-])=CO2)=C1	REAL300004439646	0	50	0.0	-82.25	411.51	11.68	-70.57
CC1=CC=CC(CN(CC[NH+](C)C)C(=O)COCC2=C(C(=O)[O-])N=CO2)=C1	REAL300004439647	0	52	0.0	-89.65	424.25	7.94	-81.71
CC1=CC=CC(CN(CC[NH+](C)C)C(=O)C=CC2=CC=C(C(=O)[O-])O2)=C1	REAL300004439648	0	50	0.0	-66.52	413.03	12.03	-54.49
CC1=CC=CC(CN(CC[NH+](C)C)C(=O)[C@H]2CC[C@@H](C(=O)[O-])C2)=C1	REAL300004439649	0	52	0.0	-93.20	398.83	11.68	-81.52
CC1=CC=CC(CN(CC[NH+](C)C)C(=O)C2=CC=C(C)C(C(=O)[O-])=C2)=C1	REAL300004439650	0	52	0.0	-99.85	398.00	12.02	-87.83
CC1=CC=CC(CN(CC[NH+](C)C)C(=O)C2=CN=CC(C(=O)[O-])=C2)=C1	REAL300004439651	0	48	0.0	-50.25	383.78	9.95	-40.30
CC1=CC=CC(CN(CC[NH+](C)C)C(=O)C2=CC(C(=O)[O-])=CN=C2C)=C1	REAL300004439652	0	51	0.0	-61.20	406.35	10.73	-50.47
CC1=CC=CC(CN(CC[NH+](C)C)C(=O)CN2C=CC(C(=O)[O-])=N2)=C1	REAL300004439653	0	49	0.0	-110.10	391.85	10.10	-100.00
CC1=CC=CC(CN(CC[NH+](C)C)C(=O)CCCN2C=CC(C(=O)[O-])=N2)=C1	REAL300004439654	0	55	0.0	-111.47	441.17	11.72	-99.75
CC1=CC=CC(CN(CC[NH+](C)C)C(=O)[C@H]2CC[C@H]2C(=O)[O-])=C1	REAL300004439655	0	49	0.0	-69.79	377.56	10.92	-58.87
CC1=CC=CC(CN(CC[NH+](C)C)C(=O)[C@H]2CC[C@@H](CCC(=O)[O-])O2)=C1	REAL300004439656	0	56	0.0	-96.59	432.41	11.96	-84.63
CC1=CC=CC(CN(CC[NH+](C)C)C(=O)CC[C@@H]2C[C@H](C(=O)[O-])CO2)=C1	REAL300004439657	0	56	0.0	-82.30	434.23	10.98	-71.32
CC1=CC=CC(CN(CC[NH+](C)C)C(=O)[C@H]2CC[C@H]2C(=O)[O-])=C1	REAL300004439658	0	49	0.0	-69.79	377.56	10.92	-58.87
CC1=CC=CC(CN(CC[NH+](C)C)C(=O)[C@H]2C[C@H]2C(=O)[O-])=C1	REAL300004439659	0	46	0.0	-73.63	365.27	11.10	-62.53
CC1=C(C(=O)N(CC[NH+](C)C)CC2=CC(C)=CC=C2)OC(C(=O)[O-])=C1	REAL300004439660	0	49	0.0	-47.87	381.85	11.00	-36.87
CC1=CC=CC(CN(CC[NH+](C)C)C(=O)[C@@H]2C3C=CC(CC3)[C@@H]2C(=O)[O-])=C1	REAL300004439661	0	57	0.0	-75.95	421.40	13.40	-62.55
CCC(C(=O)[O-])C(=O)N(CC[NH+](C)C)CC1=CC=CC(C)=C1	REAL300004439662	0	48	0.0	-75.26	370.37	10.94	-64.32
CC1=CC=CC(CN(CC[NH+](C)C)C(=O)C(C(=O)[O-])C(C)C)=C1	REAL300004439663	0	51	0.0	-66.61	385.51	10.67	-55.94
CC1=CC=CC(CN(CC[NH+](C)C)C(=O)[C@H]2CCCC[C@H]2C(=O)[O-])=C1	REAL300004439664	0	55	0.0	-74.15	402.13	12.60	-61.55
CC1=CC=CC(CN(CC[NH+](C)C)C(=O)[C@@H]2C[C@H]2C(=O)[O-])=C1	REAL300004439666	0	46	0.0	-73.09	363.20	10.51	-62.58
CC1=CC=CC(CN(CC[NH+](C)C)C(=O)C2=C(CC(=O)[O-])C3=CC=CC=C3N2)=C1	REAL300004439667	0	56	0.0	-98.57	431.88	13.49	-85.08
CC1=CC=CC(CN(CC[NH+](C)C)C(=O)CN2C=C(C(=O)[O-])C3=CC=CC=C32)=C1	REAL300004439668	0	56	0.0	-110.45	449.51	14.28	-96.17
CC1=CC=CC(CN(CC[NH+](C)C)C(=O)C2CC3(CC3C(=O)[O-])C2)=C1	REAL300004439669	0	53	0.0	-99.45	406.68	13.21	-86.24
CC1=CC=CC(CN(CC[NH+](C)C)C(=O)[C@H]2C[C@@H](C(=O)[O-])C2)=C1	REAL300004439670	0	49	0.0	-90.49	381.81	11.08	-79.41
CC1=CC=CC(CN(CC[NH+](C)C)C(=O)[C@H]2C[C@]2(C(=O)[O-])C(C)C)=C1	REAL300004439671	0	55	0.0	-99.07	421.40	13.32	-85.75
CC1=CC=CC(CN(CC[NH+](C)C)C(=O)C2=CC(C(=O)[O-])=CC=C2C)=C1	REAL300004439672	0	52	0.0	-64.53	411.46	12.54	-51.99
CC1=CC=CC(CN(CC[NH+](C)C)C(=O)C2CC(C)(C(=O)[O-])C2)=C1	REAL300004439673	0	52	0.0	-61.99	393.26	11.29	-50.70
CC1=CC=CC(CN(CC[NH+](C)C)C(=O)C2=CC(C(=O)[O-])=NN2)=C1	REAL300004439674	0	46	0.0	-82.00	363.28	8.71	-73.29
CC1=CC=CC(CN(CC[NH+](C)C)C(=O)C2=CN=CC(C(=O)[O-])=C2C)=C1	REAL300004439675	0	51	0.0	-71.93	396.94	10.33	-61.60
CCCC(C(=O)[O-])C(=O)N(CC[NH+](C)C)CC1=CC=CC(C)=C1	REAL300004439676	0	51	0.0	-66.48	394.70	11.21	-55.27
CC1=CC=CC(CN(CC[NH+](C)C)C(=O)C2=CC=C(C(=O)[O-])C=C2C)=C1	REAL300004439677	0	52	0.0	-70.73	407.50	12.31	-58.42
CC1=CC=CC(CN(CC[NH+](C)C)C(=O)C2=CC=C(C(=O)[O-])C=C2Cl)=C1	REAL300004439678	0	49	0.0	-70.12	403.47	12.21	-57.91
CC1=CC=CC(CN(CC[NH+](C)C)C(=O)C2CC3(CC(C(=O)[O-])C3)C2)=C1	REAL300004439679	0	56	0.0	-86.16	427.88	12.86	-73.30
COC1=CC(C(=O)[O-])=NC(C(=O)N(CC[NH+](C)C)CC2=CC=CC(C)=C2)=C1	REAL300004439680	0	52	0.0	-34.38	407.76	10.69	-23.69
CC1=CC=CC(CN(CC[NH+](C)C)C(=O)C2=CC=C(C(=O)[O-])N2C)=C1	REAL300004439681	0	50	0.0	-79.95	380.62	10.79	-69.16
CC1=CC=CC(CN(CC[NH+](C)C)C(=O)C2=CC=C(CCC(=O)[O-])C=C2)=C1	REAL300004439682	0	55	0.0	-82.06	425.31	13.11	-68.95
CC1=CC=CC(CN(CC[NH+](C)C)C(=O)CC2(CC(=O)[O-])CC2)=C1	REAL300004439683	0	52	0.0	-71.85	396.95	11.71	-60.14
CC1=CC=CC(CN(CC[NH+](C)C)C(=O)C2CC3(C2)C(C(=O)[O-])C3(F)F)=C1	REAL300004439684	0	53	0.0	-78.10	423.90	12.58	-65.52
CC1=CC=CC(CN(CC[NH+](C)C)C(=O)C2=CSC(C(=O)[O-])=N2)=C1	REAL300004439685	0	45	0.0	-38.83	374.67	10.23	-28.60
COC(C(=O)[O-])C(=O)N(CC[NH+](C)C)CC1=CC=CC(C)=C1	REAL300004439686	0	46	0.0	-65.18	355.63	9.20	-55.98
CC1=CC=CC(CN(CC[NH+](C)C)C(=O)[C@@]2(C)C[C@H]2C(=O)[O-])=C1	REAL300004439687	0	49	0.0	-99.95	373.47	11.18	-88.77
CC1=C(C(=O)N(CC[NH+](C)C)CC2=CC(C)=CC=C2)C=C(C(=O)[O-])S1	REAL300004439688	0	49	0.0	-60.35	400.55	11.60	-48.75
CC1=CC=CC(CN(CC[NH+](C)C)C(=O)C2=CC3=C(C(=O)[O-])C=CC=C3S2)=C1	REAL300004439689	0	52	0.0	-101.60	416.94	12.77	-88.83
CC1=CC=CC(CN(CC[NH+](C)C)C(=O)CCC2=CC=CN=C2C(=O)[O-])=C1	REAL300004439690	0	54	0.0	-69.89	424.61	11.65	-58.24
CC1=CC=CC(CN(CC[NH+](C)C)C(=O)/C=C/C2=CC=C(C(=O)[O-])C=C2)=C1	REAL300004439691	0	53	0.0	-85.87	427.01	13.43	-72.44
CC1=CC=CC(CN(CC[NH+](C)C)C(=O)C2=CC3=C(N2)C(C(=O)[O-])=CS3)=C1	REAL300004439692	0	50	0.0	-51.43	391.08	11.06	-40.37
CC1=CC=CC(CN(CC[NH+](C)C)C(=O)C2=CC3=C(C=C(C(=O)[O-])S3)N2)=C1	REAL300004439693	0	50	0.0	-79.20	406.38	11.95	-67.25
CC1=CC=CC(CN(CC[NH+](C)C)C(=O)C2=CC3=C(N2)C(C(=O)[O-])=CO3)=C1	REAL300004439694	0	50	0.0	-56.53	393.36	10.65	-45.88
CC1=CC=CC(CN(CC[NH+](C)C)C(=O)C2=CC=CC(C(=O)[O-])=C2C)=C1	REAL300004439695	0	52	0.0	-76.64	405.45	12.43	-64.21
CC1=CC=CC(CN(CC[NH+](C)C)C(=O)C=CC2=CC=C(C(=O)[O-])N=C2)=C1	REAL300004439696	0	52	0.0	-84.49	422.72	11.66	-72.83
CC1=CC=CC(CN(CC[NH+](C)C)C(=O)C2=CC(C(=O)[O-])=CS2)=C1	REAL300004439697	0	46	0.0	-98.88	369.06	10.01	-88.87
CC1=CC=CC(CN(CC[NH+](C)C)C(=O)[C@@H]2[C@H]3CC[C@H](O3)[C@@H]2C(=O)[O-])=C1	REAL300004439698	0	54	0.0	-83.99	404.90	10.59	-73.40
CC1=CC=CC(CN(CC[NH+](C)C)C(=O)C2=CC=CC3=C(C(=O)[O-])C=CC=C23)=C1	REAL300004439699	0	55	0.0	-77.47	432.98	14.02	-63.45
CC1=CC=CC(CN(CC[NH+](C)C)C(=O)[C@@]2(C(C)C)C[C@H]2C(=O)[O-])=C1	REAL300004439700	0	55	0.0	-56.20	407.38	11.59	-44.61
CC1=CC=CC(CN(CC[NH+](C)C)C(=O)CC2=CC=C(C(=O)[O-])C=C2C)=C1	REAL300004439701	0	55	0.0	-101.58	432.86	13.35	-88.23
CC1=CC=CC(CN(CC[NH+](C)C)C(=O)CC2=CC(C(=O)[O-])=CS2)=C1	REAL300004439702	0	49	0.0	-96.86	407.64	12.00	-84.86
CC1=CC=CC(CN(CC[NH+](C)C)C(=O)CC2=CC=C(C(=O)[O-])C(F)=C2)=C1	REAL300004439703	0	52	0.0	-101.90	420.70	12.89	-89.01
CC1=CC=CC(CN(CC[NH+](C)C)C(=O)[C@H]2[C@@H](C(=O)[O-])C2(C)C)=C1	REAL300004439704	0	52	0.0	-79.73	392.69	11.49	-68.24
CC(C)(C)C1=NC2=CC(NC(=O)C[N@@H+]3CCCC(C(=O)[O-])C3)=CC=C2N1	REAL300004439779	0	52	0.0	-51.22	391.74	8.16	-43.06
CC(C)(C)C1=NC2=CC(NC(=O)C[N@H+]3CCCC(C(=O)[O-])C3)=CC=C2N1	REAL300004439779	1	52	0.0	-51.75	392.86	8.59	-43.16
CC(C)(C)C1=NC2=CC=C(NC(=O)C[N@@H+]3CCCC(C(=O)[O-])C3)C=C2N1	REAL300004439779	1	52	0.0	-52.61	391.95	8.15	-44.46
CC(C)(C)C1=NC2=CC=C(NC(=O)C[N@H+]3CCCC(C(=O)[O-])C3)C=C2N1	REAL300004439779	1	52	0.0	-56.54	392.75	8.60	-47.94
CN(C(=O)C1=CC=C(C(=O)[O-])C=C1)C1CC[N@@H+](C2CCN(C)CC2)C1	REAL300004439830	0	52	0.0	-75.96	382.82	7.88	-68.08
CN(C(=O)C1=CC=C(C(=O)[O-])C=C1)C1CC[N@H+](C2CCN(C)CC2)C1	REAL300004439830	1	52	0.0	-75.80	383.78	7.80	-68.00
CN(C(=O)C1=CC=C(C(=O)[O-])C=C1)C1CCN(C2CC[NH+](C)CC2)C1	REAL300004439830	1	52	0.0	-75.57	380.18	7.81	-67.76
CN(C(=O)C1=CC=CC(OCC(=O)[O-])=C1)C1CC[N@@H+](C2CCN(C)CC2)C1	REAL300004439831	0	56	0.0	-85.06	412.58	8.33	-76.73
CN(C(=O)C1=CC=CC(OCC(=O)[O-])=C1)C1CC[N@H+](C2CCN(C)CC2)C1	REAL300004439831	1	56	0.0	-83.95	414.27	8.18	-75.77
CN(C(=O)C1=CC=CC(OCC(=O)[O-])=C1)C1CCN(C2CC[NH+](C)CC2)C1	REAL300004439831	1	56	0.0	-83.21	416.46	8.11	-75.10
CN(C(=O)C1=CC=CC(C(=O)[O-])=C1)C1CC[N@@H+](C2CCN(C)CC2)C1	REAL300004439832	0	52	0.0	-88.57	381.51	8.05	-80.52
CN(C(=O)C1=CC=CC(C(=O)[O-])=C1)C1CC[N@H+](C2CCN(C)CC2)C1	REAL300004439832	1	52	0.0	-86.54	383.44	7.90	-78.64
CN(C(=O)C1=CC=CC(C(=O)[O-])=C1)C1CCN(C2CC[NH+](C)CC2)C1	REAL300004439832	1	52	0.0	-85.98	382.26	7.80	-78.18
CN(C(=O)C1=CC=C(C(=O)[O-])S1)C1CCN(C2CC[NH+](C)CC2)C1	REAL300004439833	0	49	0.0	-71.93	377.23	6.97	-64.96
CN(C(=O)C1=CC=C(C(=O)[O-])S1)C1CC[N@@H+](C2CCN(C)CC2)C1	REAL300004439833	1	49	0.0	-73.07	377.14	6.98	-66.09
CN(C(=O)C1=CC=C(C(=O)[O-])S1)C1CC[N@H+](C2CCN(C)CC2)C1	REAL300004439833	1	49	0.0	-72.27	374.86	6.85	-65.42
CN(C(=O)C1=CC=CC(C(=O)[O-])=N1)C1CC[N@@H+](C2CCN(C)CC2)C1	REAL300004439834	0	51	0.0	-62.09	382.13	7.10	-54.99
CN(C(=O)C1=CC=CC(C(=O)[O-])=N1)C1CC[N@H+](C2CCN(C)CC2)C1	REAL300004439834	1	51	0.0	-60.46	382.50	7.17	-53.29
CN(C(=O)C1=CC=CC(C(=O)[O-])=N1)C1CCN(C2CC[NH+](C)CC2)C1	REAL300004439834	1	51	0.0	-67.55	382.27	7.06	-60.49
CN(C(=O)CCC1=CC=C(C(=O)[O-])C=C1)C1CC[N@@H+](C2CCN(C)CC2)C1	REAL300004439835	0	58	0.0	-79.66	432.90	9.78	-69.88
CN(C(=O)CCC1=CC=C(C(=O)[O-])C=C1)C1CC[N@H+](C2CCN(C)CC2)C1	REAL300004439835	1	58	0.0	-79.54	429.98	9.74	-69.80
CN(C(=O)CCC1=CC=C(C(=O)[O-])C=C1)C1CCN(C2CC[NH+](C)CC2)C1	REAL300004439835	1	58	0.0	-79.50	433.15	9.69	-69.81
CN(C(=O)C1=CC=NC(C(=O)[O-])=C1)C1CC[N@@H+](C2CCN(C)CC2)C1	REAL300004439836	0	51	0.0	-90.98	377.58	6.30	-84.68
CN(C(=O)C1=CC=NC(C(=O)[O-])=C1)C1CC[N@H+](C2CCN(C)CC2)C1	REAL300004439836	1	51	0.0	-89.82	379.11	6.15	-83.67
CN(C(=O)C1=CC=NC(C(=O)[O-])=C1)C1CCN(C2CC[NH+](C)CC2)C1	REAL300004439836	1	51	0.0	-87.82	380.95	6.07	-81.75
CN(C(=O)C=CC1=CC=C(C(=O)[O-])C=C1)C1CC[N@@H+](C2CCN(C)CC2)C1	REAL300004439837	0	56	0.0	-79.70	420.53	9.47	-70.23
CN(C(=O)C=CC1=CC=C(C(=O)[O-])C=C1)C1CC[N@H+](C2CCN(C)CC2)C1	REAL300004439837	1	56	0.0	-79.08	421.12	9.48	-69.60
CN(C(=O)C=CC1=CC=C(C(=O)[O-])C=C1)C1CCN(C2CC[NH+](C)CC2)C1	REAL300004439837	1	56	0.0	-79.24	420.20	9.40	-69.84
CN(C(=O)C1=CC(C(=O)[O-])=CC([N+](=O)[O-])=C1)C1CC[N@@H+](C2CCN(C)CC2)C1	REAL300004439838	0	54	0.0	-64.23	413.65	8.60	-55.63
CN(C(=O)C1=CC(C(=O)[O-])=CC([N+](=O)[O-])=C1)C1CC[N@H+](C2CCN(C)CC2)C1	REAL300004439838	1	54	0.0	-63.17	409.26	8.43	-54.74
CN(C(=O)C1=CC(C(=O)[O-])=CC([N+](=O)[O-])=C1)C1CCN(C2CC[NH+](C)CC2)C1	REAL300004439838	1	54	0.0	-73.88	412.14	8.47	-65.41
CN(C(=O)C1=CC(C(=O)[O-])=CC([N+](=O)[O-])=C1)C1CC[N@@H+](C2CCN(C)CC2)C1	REAL300004439839	0	54	0.0	-64.23	413.65	8.60	-55.63
CN(C(=O)C1=CC(C(=O)[O-])=CC([N+](=O)[O-])=C1)C1CC[N@H+](C2CCN(C)CC2)C1	REAL300004439839	1	54	0.0	-63.17	409.26	8.43	-54.74
CN(C(=O)C1=CC(C(=O)[O-])=CC([N+](=O)[O-])=C1)C1CCN(C2CC[NH+](C)CC2)C1	REAL300004439839	1	54	0.0	-73.88	412.14	8.47	-65.41
CN(C(=O)C1=CC=C(C(=O)[O-])O1)C1CCN(C2CC[NH+](C)CC2)C1	REAL300004439840	0	49	0.0	-66.38	371.09	6.71	-59.67
CN(C(=O)C1=CC=C(C(=O)[O-])O1)C1CC[N@@H+](C2CCN(C)CC2)C1	REAL300004439840	1	49	0.0	-64.48	370.31	6.71	-57.77
CN(C(=O)C1=CC=C(C(=O)[O-])O1)C1CC[N@H+](C2CCN(C)CC2)C1	REAL300004439840	1	49	0.0	-64.40	370.97	6.75	-57.65
CN(C(=O)CCC1=CC=CC=C1C(=O)[O-])C1CC[N@@H+](C2CCN(C)CC2)C1	REAL300004439841	0	58	0.0	-70.81	423.47	9.45	-61.36
CN(C(=O)CCC1=CC=CC=C1C(=O)[O-])C1CC[N@H+](C2CCN(C)CC2)C1	REAL300004439841	1	58	0.0	-68.04	421.12	9.45	-58.59
CN(C(=O)CCC1=CC=CC=C1C(=O)[O-])C1CCN(C2CC[NH+](C)CC2)C1	REAL300004439841	1	58	0.0	-74.90	423.79	9.44	-65.46
CN(C(=O)CC1=CC=CC(C(=O)[O-])=C1)C1CC[N@@H+](C2CCN(C)CC2)C1	REAL300004439842	0	55	0.0	-81.14	410.99	8.91	-72.23
CN(C(=O)CC1=CC=CC(C(=O)[O-])=C1)C1CC[N@H+](C2CCN(C)CC2)C1	REAL300004439842	1	55	0.0	-80.40	409.73	8.83	-71.57
CN(C(=O)CC1=CC=CC(C(=O)[O-])=C1)C1CCN(C2CC[NH+](C)CC2)C1	REAL300004439842	1	55	0.0	-84.32	411.13	8.88	-75.44
CN(C(=O)C1(C(=O)[O-])CC1)C1CC[N@@H+](C2CCN(C)CC2)C1	REAL300004439843	0	49	0.0	-65.69	361.66	6.48	-59.21
CN(C(=O)C1(C(=O)[O-])CC1)C1CC[N@H+](C2CCN(C)CC2)C1	REAL300004439843	1	49	0.0	-56.90	356.82	6.30	-50.60
CN(C(=O)C1(C(=O)[O-])CC1)C1CCN(C2CC[NH+](C)CC2)C1	REAL300004439843	1	49	0.0	-65.86	357.79	6.40	-59.46
CN(C(=O)C1(C(=O)[O-])CC1)C1CC[N@@H+](C2CCN(C)CC2)C1	REAL300004439844	0	49	0.0	-65.69	361.66	6.48	-59.21
CN(C(=O)C1(C(=O)[O-])CC1)C1CC[N@H+](C2CCN(C)CC2)C1	REAL300004439844	1	49	0.0	-56.90	356.82	6.30	-50.60
CN(C(=O)C1(C(=O)[O-])CC1)C1CCN(C2CC[NH+](C)CC2)C1	REAL300004439844	1	49	0.0	-65.86	357.79	6.40	-59.46
CN(C(=O)C1CCCC(C(=O)[O-])C1)C1CC[N@@H+](C2CCN(C)CC2)C1	REAL300004439845	0	58	0.0	-81.20	407.02	8.16	-73.04
CN(C(=O)C1CCCC(C(=O)[O-])C1)C1CC[N@H+](C2CCN(C)CC2)C1	REAL300004439845	1	58	0.0	-84.04	398.86	8.25	-75.79
CN(C(=O)C1CCCC(C(=O)[O-])C1)C1CCN(C2CC[NH+](C)CC2)C1	REAL300004439845	1	58	0.0	-86.98	401.75	7.98	-79.00
CN(C(=O)C1=CC=C(C(=O)[O-])N=C1)C1CC[N@@H+](C2CCN(C)CC2)C1	REAL300004439846	0	51	0.0	-77.29	376.61	5.97	-71.32
CN(C(=O)C1=CC=C(C(=O)[O-])N=C1)C1CC[N@H+](C2CCN(C)CC2)C1	REAL300004439846	1	51	0.0	-78.24	375.75	6.23	-72.01
CN(C(=O)C1=CC=C(C(=O)[O-])N=C1)C1CCN(C2CC[NH+](C)CC2)C1	REAL300004439846	1	51	0.0	-79.02	381.12	6.07	-72.95
CN(C(=O)C1=CC=C(C(=O)[O-])C=N1)C1CC[N@@H+](C2CCN(C)CC2)C1	REAL300004439847	0	51	0.0	-66.25	382.30	7.21	-59.04
CN(C(=O)C1=CC=C(C(=O)[O-])C=N1)C1CC[N@H+](C2CCN(C)CC2)C1	REAL300004439847	1	51	0.0	-66.12	379.23	7.42	-58.70
CN(C(=O)C1=CC=C(C(=O)[O-])C=N1)C1CCN(C2CC[NH+](C)CC2)C1	REAL300004439847	1	51	0.0	-67.94	381.54	7.09	-60.85
CN(C(=O)CC(C)(C)CC(=O)[O-])C1CC[N@@H+](C2CCN(C)CC2)C1	REAL300004439848	0	57	0.0	-73.88	395.99	7.73	-66.15
CN(C(=O)CC(C)(C)CC(=O)[O-])C1CC[N@H+](C2CCN(C)CC2)C1	REAL300004439848	1	57	0.0	-73.77	393.07	7.69	-66.08
CN(C(=O)CC(C)(C)CC(=O)[O-])C1CCN(C2CC[NH+](C)CC2)C1	REAL300004439848	1	57	0.0	-75.90	395.66	7.66	-68.24
CN(C(=O)C1=CC=C(C(=O)[O-])C=C1F)C1CC[N@@H+](C2CCN(C)CC2)C1	REAL300004439849	0	52	0.0	-78.58	387.31	7.96	-70.62
CN(C(=O)C1=CC=C(C(=O)[O-])C=C1F)C1CC[N@H+](C2CCN(C)CC2)C1	REAL300004439849	1	52	0.0	-74.89	392.32	7.99	-66.90
CN(C(=O)C1=CC=C(C(=O)[O-])C=C1F)C1CCN(C2CC[NH+](C)CC2)C1	REAL300004439849	1	52	0.0	-72.62	391.97	7.97	-64.65
CN(C(=O)C1=CN=C(C(=O)[O-])C=N1)C1CCN(C2CC[NH+](C)CC2)C1	REAL300004439850	0	50	0.0	-69.95	376.08	5.20	-64.75
CN(C(=O)C1=CN=C(C(=O)[O-])C=N1)C1CC[N@@H+](C2CCN(C)CC2)C1	REAL300004439850	1	50	0.0	-69.39	377.87	5.34	-64.05
CN(C(=O)C1=CN=C(C(=O)[O-])C=N1)C1CC[N@H+](C2CCN(C)CC2)C1	REAL300004439850	1	50	0.0	-69.87	377.56	5.31	-64.56
CN(C(=O)[C@H]1CC[C@H](C(=O)[O-])CC1)C1CC[N@@H+](C2CCN(C)CC2)C1	REAL300004439851	0	58	0.0	-75.16	409.20	8.14	-67.02
CN(C(=O)[C@H]1CC[C@H](C(=O)[O-])CC1)C1CC[N@H+](C2CCN(C)CC2)C1	REAL300004439851	1	58	0.0	-74.65	404.53	8.40	-66.25
CN(C(=O)[C@H]1CC[C@H](C(=O)[O-])CC1)C1CCN(C2CC[NH+](C)CC2)C1	REAL300004439851	1	58	0.0	-72.06	407.71	8.16	-63.90
CN(C(=O)C1CCC(C(=O)[O-])CC1)C1CC[N@@H+](C2CCN(C)CC2)C1	REAL300004439852	0	58	0.0	-76.31	410.45	8.25	-68.06
CN(C(=O)C1CCC(C(=O)[O-])CC1)C1CC[N@H+](C2CCN(C)CC2)C1	REAL300004439852	1	58	0.0	-88.35	399.18	7.92	-80.43
CN(C(=O)C1CCC(C(=O)[O-])CC1)C1CCN(C2CC[NH+](C)CC2)C1	REAL300004439852	1	58	0.0	-80.29	401.15	8.41	-71.88
CN(C(=O)CC1=CC=C(C(=O)[O-])C=C1)C1CC[N@@H+](C2CCN(C)CC2)C1	REAL300004439853	0	55	0.0	-85.71	411.69	8.97	-76.74
CN(C(=O)CC1=CC=C(C(=O)[O-])C=C1)C1CC[N@H+](C2CCN(C)CC2)C1	REAL300004439853	1	55	0.0	-84.49	409.93	8.85	-75.64
CN(C(=O)CC1=CC=C(C(=O)[O-])C=C1)C1CCN(C2CC[NH+](C)CC2)C1	REAL300004439853	1	55	0.0	-86.98	411.08	8.90	-78.08
CN(C(=O)CN1C=C(C(=O)[O-])N=N1)C1CC[N@@H+](C2CCN(C)CC2)C1	REAL300004439854	0	51	0.0	-86.54	388.15	4.86	-81.68
CN(C(=O)CN1C=C(C(=O)[O-])N=N1)C1CC[N@H+](C2CCN(C)CC2)C1	REAL300004439854	1	51	0.0	-87.57	385.85	4.85	-82.72
CN(C(=O)CN1C=C(C(=O)[O-])N=N1)C1CCN(C2CC[NH+](C)CC2)C1	REAL300004439854	1	51	0.0	-90.23	387.35	4.81	-85.42
CC1=NC(C(=O)N(C)C2CC[N@@H+](C3CCN(C)CC3)C2)=CC=C1C(=O)[O-]	REAL300004439855	0	54	0.0	-66.79	398.80	7.67	-59.12
CC1=NC(C(=O)N(C)C2CC[N@H+](C3CCN(C)CC3)C2)=CC=C1C(=O)[O-]	REAL300004439855	1	54	0.0	-67.25	398.35	7.66	-59.59
CC1=NC(C(=O)N(C)C2CCN(C3CC[NH+](C)CC3)C2)=CC=C1C(=O)[O-]	REAL300004439855	1	54	0.0	-68.05	396.82	7.56	-60.49
CN(C(=O)C1=CC=C(C(=O)[O-])C=C1)C1CC[N@@H+](C2CCN(C)CC2)C1	REAL300004439856	0	52	0.0	-75.96	382.82	7.88	-68.08
CN(C(=O)C1=CC=C(C(=O)[O-])C=C1)C1CC[N@H+](C2CCN(C)CC2)C1	REAL300004439856	1	52	0.0	-75.80	383.78	7.80	-68.00
CN(C(=O)C1=CC=C(C(=O)[O-])C=C1)C1CCN(C2CC[NH+](C)CC2)C1	REAL300004439856	1	52	0.0	-75.57	380.18	7.81	-67.76
CN(C(=O)[C@H]1CC[C@@H](C(=O)[O-])C1)C1CC[N@@H+](C2CCN(C)CC2)C1	REAL300004439857	0	55	0.0	-80.57	390.36	7.68	-72.89
CN(C(=O)[C@H]1CC[C@@H](C(=O)[O-])C1)C1CC[N@H+](C2CCN(C)CC2)C1	REAL300004439857	1	55	0.0	-87.07	393.12	7.71	-79.36
CN(C(=O)[C@H]1CC[C@@H](C(=O)[O-])C1)C1CCN(C2CC[NH+](C)CC2)C1	REAL300004439857	1	55	0.0	-83.92	389.39	7.59	-76.33
CN(C(=O)C1=CC=CC(CC(=O)[O-])=C1)C1CC[N@@H+](C2CCN(C)CC2)C1	REAL300004439858	0	55	0.0	-80.27	403.72	8.81	-71.46
CN(C(=O)C1=CC=CC(CC(=O)[O-])=C1)C1CC[N@H+](C2CCN(C)CC2)C1	REAL300004439858	1	55	0.0	-79.35	405.37	8.67	-70.68
CN(C(=O)C1=CC=CC(CC(=O)[O-])=C1)C1CCN(C2CC[NH+](C)CC2)C1	REAL300004439858	1	55	0.0	-78.52	404.43	8.58	-69.94
CN(C(=O)C1=C(CC(=O)[O-])OC=C1)C1CCN(C2CC[NH+](C)CC2)C1	REAL300004439859	0	52	0.0	-85.28	382.65	6.83	-78.45
CN(C(=O)C1=C(CC(=O)[O-])OC=C1)C1CC[N@@H+](C2CCN(C)CC2)C1	REAL300004439859	1	52	0.0	-78.11	384.36	6.91	-71.20
CN(C(=O)C1=C(CC(=O)[O-])OC=C1)C1CC[N@H+](C2CCN(C)CC2)C1	REAL300004439859	1	52	0.0	-79.47	388.99	6.96	-72.51
CC1=COC(CC(=O)[O-])=C1C(=O)N(C)C1CCN(C2CC[NH+](C)CC2)C1	REAL300004439860	0	55	0.0	-62.70	410.05	7.56	-55.14
CC1=COC(CC(=O)[O-])=C1C(=O)N(C)C1CC[N@@H+](C2CCN(C)CC2)C1	REAL300004439860	1	55	0.0	-74.72	414.59	7.66	-67.06
CC1=COC(CC(=O)[O-])=C1C(=O)N(C)C1CC[N@H+](C2CCN(C)CC2)C1	REAL300004439860	1	55	0.0	-54.51	411.17	7.64	-46.87
CN(C(=O)C1=CC(C(=O)[O-])=CC=N1)C1CC[N@@H+](C2CCN(C)CC2)C1	REAL300004439861	0	51	0.0	-73.98	382.50	7.23	-66.75
CN(C(=O)C1=CC(C(=O)[O-])=CC=N1)C1CC[N@H+](C2CCN(C)CC2)C1	REAL300004439861	1	51	0.0	-74.19	379.43	7.44	-66.75
CN(C(=O)C1=CC(C(=O)[O-])=CC=N1)C1CCN(C2CC[NH+](C)CC2)C1	REAL300004439861	1	51	0.0	-75.68	382.07	7.19	-68.49
CN(C(=O)C12CC(C(=O)[O-])(C1)C2)C1CC[N@@H+](C2CCN(C)CC2)C1	REAL300004439862	0	53	0.0	-73.64	385.17	7.63	-66.01
CN(C(=O)C12CC(C(=O)[O-])(C1)C2)C1CC[N@H+](C2CCN(C)CC2)C1	REAL300004439862	1	53	0.0	-74.11	385.34	7.61	-66.50
CN(C(=O)C12CC(C(=O)[O-])(C1)C2)C1CCN(C2CC[NH+](C)CC2)C1	REAL300004439862	1	53	0.0	-74.66	383.70	7.52	-67.14
CN(C(=O)C1(C(=O)[O-])CCC1)C1CC[N@@H+](C2CCN(C)CC2)C1	REAL300004439863	0	52	0.0	-52.94	366.38	6.83	-46.11
CN(C(=O)C1(C(=O)[O-])CCC1)C1CC[N@H+](C2CCN(C)CC2)C1	REAL300004439863	1	52	0.0	-52.62	364.63	6.71	-45.91
CN(C(=O)C1(C(=O)[O-])CCC1)C1CCN(C2CC[NH+](C)CC2)C1	REAL300004439863	1	52	0.0	-72.08	370.40	6.74	-65.34
CN(C(=O)C(C)(C)C(=O)[O-])C1CC[N@@H+](C2CCN(C)CC2)C1	REAL300004439864	0	51	0.0	-83.07	356.01	6.78	-76.29
CN(C(=O)C(C)(C)C(=O)[O-])C1CC[N@H+](C2CCN(C)CC2)C1	REAL300004439864	1	51	0.0	-83.61	353.05	6.60	-77.01
CN(C(=O)C(C)(C)C(=O)[O-])C1CCN(C2CC[NH+](C)CC2)C1	REAL300004439864	1	51	0.0	-82.10	354.90	6.70	-75.40
CN(C(=O)CC1CCC(C(=O)[O-])CC1)C1CC[N@@H+](C2CCN(C)CC2)C1	REAL300004439865	0	61	0.0	-79.38	431.11	9.18	-70.20
CN(C(=O)CC1CCC(C(=O)[O-])CC1)C1CC[N@H+](C2CCN(C)CC2)C1	REAL300004439865	1	61	0.0	-67.39	421.76	8.84	-58.55
CN(C(=O)CC1CCC(C(=O)[O-])CC1)C1CCN(C2CC[NH+](C)CC2)C1	REAL300004439865	1	61	0.0	-82.44	431.21	9.16	-73.28
CN(C(=O)C12CCC(C(=O)[O-])(CC1)C2)C1CC[N@@H+](C2CCN(C)CC2)C1	REAL300004439866	0	59	0.0	-66.30	409.85	8.18	-58.12
CN(C(=O)C12CCC(C(=O)[O-])(CC1)C2)C1CC[N@H+](C2CCN(C)CC2)C1	REAL300004439866	1	59	0.0	-66.77	410.16	8.15	-58.62
CN(C(=O)C12CCC(C(=O)[O-])(CC1)C2)C1CCN(C2CC[NH+](C)CC2)C1	REAL300004439866	1	59	0.0	-84.88	410.58	8.27	-76.61
CN(C(=O)C12CCC(C(=O)[O-])(CC1)CC2)C1CC[N@@H+](C2CCN(C)CC2)C1	REAL300004439867	0	62	0.0	-78.83	419.77	8.45	-70.38
CN(C(=O)C12CCC(C(=O)[O-])(CC1)CC2)C1CC[N@H+](C2CCN(C)CC2)C1	REAL300004439867	1	62	0.0	-78.75	419.93	8.44	-70.31
CN(C(=O)C12CCC(C(=O)[O-])(CC1)CC2)C1CCN(C2CC[NH+](C)CC2)C1	REAL300004439867	1	62	0.0	-73.46	420.10	8.43	-65.03
CN(C(=O)CC(C)(C)CC(=O)[O-])C1CC[N@@H+](C2CCN(C)CC2)C1	REAL300004439868	0	57	0.0	-73.88	395.99	7.73	-66.15
CN(C(=O)CC(C)(C)CC(=O)[O-])C1CC[N@H+](C2CCN(C)CC2)C1	REAL300004439868	1	57	0.0	-73.77	393.07	7.69	-66.08
CN(C(=O)CC(C)(C)CC(=O)[O-])C1CCN(C2CC[NH+](C)CC2)C1	REAL300004439868	1	57	0.0	-75.90	395.66	7.66	-68.24
CN(C(=O)CCCC(=O)[O-])C1CC[N@@H+](C2CCN(C)CC2)C1	REAL300004439869	0	51	0.0	-76.88	373.64	6.89	-69.99
CN(C(=O)CCCC(=O)[O-])C1CC[N@H+](C2CCN(C)CC2)C1	REAL300004439869	1	51	0.0	-76.54	372.17	6.76	-69.78
CN(C(=O)CCCC(=O)[O-])C1CCN(C2CC[NH+](C)CC2)C1	REAL300004439869	1	51	0.0	-80.16	373.31	6.83	-73.33
CC(CC(=O)[O-])CC(=O)N(C)C1CC[N@@H+](C2CCN(C)CC2)C1	REAL300004439870	0	54	0.0	-74.75	385.73	7.30	-67.45
CC(CC(=O)[O-])CC(=O)N(C)C1CC[N@H+](C2CCN(C)CC2)C1	REAL300004439870	1	54	0.0	-75.79	383.36	7.31	-68.48
CC(CC(=O)[O-])CC(=O)N(C)C1CCN(C2CC[NH+](C)CC2)C1	REAL300004439870	1	54	0.0	-78.37	385.91	7.28	-71.09
CN(C(=O)C1=CC=NC2=C(C(=O)[O-])C=NN21)C1CC[N@@H+](C2CCN(C)CC2)C1	REAL300004439871	0	54	0.0	-92.55	413.67	7.18	-85.37
CN(C(=O)C1=CC=NC2=C(C(=O)[O-])C=NN21)C1CC[N@H+](C2CCN(C)CC2)C1	REAL300004439871	1	54	0.0	-79.30	405.77	7.62	-71.68
CN(C(=O)C1=CC=NC2=C(C(=O)[O-])C=NN21)C1CCN(C2CC[NH+](C)CC2)C1	REAL300004439871	1	54	0.0	-78.63	404.48	7.41	-71.22
CN(C(=O)C1=C(CC(=O)[O-])C2=CC=CC=C2N1)C1CC[N@@H+](C2CCN(C)CC2)C1	REAL300004439872	0	59	0.0	-76.38	444.39	8.67	-67.71
CN(C(=O)C1=C(CC(=O)[O-])C2=CC=CC=C2N1)C1CC[N@H+](C2CCN(C)CC2)C1	REAL300004439872	1	59	0.0	-84.24	434.87	9.25	-74.99
CN(C(=O)C1=C(CC(=O)[O-])C2=CC=CC=C2N1)C1CCN(C2CC[NH+](C)CC2)C1	REAL300004439872	1	59	0.0	-90.74	433.17	9.20	-81.54
CN(C(=O)C1=NOC(C(=O)[O-])=C1)C1CCN(C2CC[NH+](C)CC2)C1	REAL300004439873	0	48	0.0	-66.92	364.00	6.07	-60.85
CN(C(=O)C1=NOC(C(=O)[O-])=C1)C1CC[N@@H+](C2CCN(C)CC2)C1	REAL300004439873	1	48	0.0	-65.37	365.43	6.17	-59.20
CN(C(=O)C1=NOC(C(=O)[O-])=C1)C1CC[N@H+](C2CCN(C)CC2)C1	REAL300004439873	1	48	0.0	-65.01	363.22	6.37	-58.64
CN(C(=O)C1(C(=O)[O-])CCCC1)C1CC[N@@H+](C2CCN(C)CC2)C1	REAL300004439874	0	55	0.0	-60.01	382.04	7.44	-52.57
CN(C(=O)C1(C(=O)[O-])CCCC1)C1CC[N@H+](C2CCN(C)CC2)C1	REAL300004439874	1	55	0.0	-57.22	381.07	7.54	-49.68
CN(C(=O)C1(C(=O)[O-])CCCC1)C1CCN(C2CC[NH+](C)CC2)C1	REAL300004439874	1	55	0.0	-64.92	384.29	7.19	-57.73
CC1=C(C(=O)N(C)C2CC[N@@H+](C3CCN(C)CC3)C2)C=C(C(=O)[O-])O1	REAL300004439875	0	52	0.0	-68.84	386.27	7.15	-61.69
CC1=C(C(=O)N(C)C2CC[N@H+](C3CCN(C)CC3)C2)C=C(C(=O)[O-])O1	REAL300004439875	1	52	0.0	-68.32	382.51	7.35	-60.97
CC1=C(C(=O)N(C)C2CCN(C3CC[NH+](C)CC3)C2)C=C(C(=O)[O-])O1	REAL300004439875	1	52	0.0	-70.30	383.54	7.05	-63.25
CC1=C(C(=O)[O-])OC(C(=O)N(C)C2CCN(C3CC[NH+](C)CC3)C2)=C1	REAL300004439876	0	52	0.0	-66.43	388.75	7.30	-59.13
CC1=C(C(=O)[O-])OC(C(=O)N(C)C2CC[N@@H+](C3CCN(C)CC3)C2)=C1	REAL300004439876	1	52	0.0	-64.38	389.41	7.35	-57.03
CC1=C(C(=O)[O-])OC(C(=O)N(C)C2CC[N@H+](C3CCN(C)CC3)C2)=C1	REAL300004439876	1	52	0.0	-64.68	388.90	7.33	-57.35
CN(C(=O)CN1C=C(C(=O)[O-])C=N1)C1CC[N@@H+](C2CCN(C)CC2)C1	REAL300004439877	0	52	0.0	-82.53	393.06	6.34	-76.19
CN(C(=O)CN1C=C(C(=O)[O-])C=N1)C1CC[N@H+](C2CCN(C)CC2)C1	REAL300004439877	1	52	0.0	-83.56	390.72	6.33	-77.23
CN(C(=O)CN1C=C(C(=O)[O-])C=N1)C1CCN(C2CC[NH+](C)CC2)C1	REAL300004439877	1	52	0.0	-83.80	394.24	6.37	-77.43
CN(C(=O)C1=CC=C(C=CC(=O)[O-])O1)C1CCN(C2CC[NH+](C)CC2)C1	REAL300004439878	0	53	0.0	-69.02	403.82	7.88	-61.14
CN(C(=O)C1=CC=C(C=CC(=O)[O-])O1)C1CC[N@@H+](C2CCN(C)CC2)C1	REAL300004439878	1	53	0.0	-67.47	404.61	7.98	-59.49
CN(C(=O)C1=CC=C(C=CC(=O)[O-])O1)C1CC[N@H+](C2CCN(C)CC2)C1	REAL300004439878	1	53	0.0	-67.73	404.06	7.97	-59.76
CN(C(=O)C1(C(=O)[O-])CC2(CCC2)C1)C1CC[N@@H+](C2CCN(C)CC2)C1	REAL300004439879	0	59	0.0	-50.98	409.22	8.70	-42.28
CN(C(=O)C1(C(=O)[O-])CC2(CCC2)C1)C1CC[N@H+](C2CCN(C)CC2)C1	REAL300004439879	1	59	0.0	-54.14	408.69	8.73	-45.41
CN(C(=O)C1(C(=O)[O-])CC2(CCC2)C1)C1CCN(C2CC[NH+](C)CC2)C1	REAL300004439879	1	59	0.0	-66.40	410.61	8.48	-57.92
CN(C(=O)C1=CC=C(OCC(=O)[O-])C=C1)C1CC[N@@H+](C2CCN(C)CC2)C1	REAL300004439880	0	56	0.0	-75.49	413.82	8.16	-67.33
CN(C(=O)C1=CC=C(OCC(=O)[O-])C=C1)C1CC[N@H+](C2CCN(C)CC2)C1	REAL300004439880	1	56	0.0	-75.21	414.79	8.08	-67.13
CN(C(=O)C1=CC=C(OCC(=O)[O-])C=C1)C1CCN(C2CC[NH+](C)CC2)C1	REAL300004439880	1	56	0.0	-75.69	411.19	8.10	-67.59
CN(C(=O)CCSCC(=O)[O-])C1CC[N@@H+](C2CCN(C)CC2)C1	REAL300004439881	0	52	0.0	-72.66	396.67	7.48	-65.18
CN(C(=O)CCSCC(=O)[O-])C1CC[N@H+](C2CCN(C)CC2)C1	REAL300004439881	1	52	0.0	-71.36	395.12	7.35	-64.01
CN(C(=O)CCSCC(=O)[O-])C1CCN(C2CC[NH+](C)CC2)C1	REAL300004439881	1	52	0.0	-73.93	396.34	7.42	-66.51
CN(C(=O)C1=CC=C(C(=O)[O-])C=N1)C1CC[N@@H+](C2CCN(C)CC2)C1	REAL300004439882	0	51	0.0	-66.25	382.30	7.21	-59.04
CN(C(=O)C1=CC=C(C(=O)[O-])C=N1)C1CC[N@H+](C2CCN(C)CC2)C1	REAL300004439882	1	51	0.0	-66.12	379.23	7.42	-58.70
CN(C(=O)C1=CC=C(C(=O)[O-])C=N1)C1CCN(C2CC[NH+](C)CC2)C1	REAL300004439882	1	51	0.0	-67.94	381.54	7.09	-60.85
CN(C(=O)COCC(=O)[O-])C1CC[N@@H+](C2CCN(C)CC2)C1	REAL300004439883	0	49	0.0	-77.91	365.25	6.10	-71.81
CN(C(=O)COCC(=O)[O-])C1CC[N@H+](C2CCN(C)CC2)C1	REAL300004439883	1	49	0.0	-77.28	364.23	6.03	-71.25
CN(C(=O)COCC(=O)[O-])C1CCN(C2CC[NH+](C)CC2)C1	REAL300004439883	1	49	0.0	-82.94	365.44	6.09	-76.85
CN(C(=O)C1=CC(C(=O)[O-])=NN1C)C1CC[N@@H+](C2CCN(C)CC2)C1	REAL300004439884	0	52	0.0	-74.51	385.50	5.67	-68.84
CN(C(=O)C1=CC(C(=O)[O-])=NN1C)C1CC[N@H+](C2CCN(C)CC2)C1	REAL300004439884	1	52	0.0	-74.40	382.78	5.52	-68.88
CN(C(=O)C1=CC(C(=O)[O-])=NN1C)C1CCN(C2CC[NH+](C)CC2)C1	REAL300004439884	1	52	0.0	-74.31	382.54	5.58	-68.73
C[C@@H]1C[C@H](C(=O)N(C)C2CC[N@@H+](C3CCN(C)CC3)C2)O[C@H]1C(=O)[O-]	REAL300004439885	0	56	0.0	-84.63	405.93	7.65	-76.98
C[C@@H]1C[C@H](C(=O)N(C)C2CC[N@H+](C3CCN(C)CC3)C2)O[C@H]1C(=O)[O-]	REAL300004439885	1	56	0.0	-82.81	402.15	7.59	-75.22
C[C@@H]1C[C@H](C(=O)N(C)C2CCN(C3CC[NH+](C)CC3)C2)O[C@H]1C(=O)[O-]	REAL300004439885	1	56	0.0	-81.60	405.60	7.60	-74.00
CN(C(=O)C(C)(C)CCC(=O)[O-])C1CC[N@@H+](C2CCN(C)CC2)C1	REAL300004439886	0	57	0.0	-84.85	394.98	7.17	-77.68
CN(C(=O)C(C)(C)CCC(=O)[O-])C1CC[N@H+](C2CCN(C)CC2)C1	REAL300004439886	1	57	0.0	-85.23	392.01	6.99	-78.24
CN(C(=O)C(C)(C)CCC(=O)[O-])C1CCN(C2CC[NH+](C)CC2)C1	REAL300004439886	1	57	0.0	-81.19	393.80	7.06	-74.13
CN(C(=O)C1=CC=C(CC(=O)[O-])C=C1)C1CC[N@@H+](C2CCN(C)CC2)C1	REAL300004439887	0	55	0.0	-74.54	404.97	8.66	-65.88
CN(C(=O)C1=CC=C(CC(=O)[O-])C=C1)C1CC[N@H+](C2CCN(C)CC2)C1	REAL300004439887	1	55	0.0	-73.69	405.93	8.58	-65.11
CN(C(=O)C1=CC=C(CC(=O)[O-])C=C1)C1CCN(C2CC[NH+](C)CC2)C1	REAL300004439887	1	55	0.0	-73.71	402.35	8.59	-65.12
CN(C(=O)C1=CC=C(C=CC(=O)[O-])C=C1)C1CC[N@@H+](C2CCN(C)CC2)C1	REAL300004439888	0	56	0.0	-78.00	415.79	9.21	-68.79
CN(C(=O)C1=CC=C(C=CC(=O)[O-])C=C1)C1CC[N@H+](C2CCN(C)CC2)C1	REAL300004439888	1	56	0.0	-79.13	415.68	9.11	-70.02
CN(C(=O)C1=CC=C(C=CC(=O)[O-])C=C1)C1CCN(C2CC[NH+](C)CC2)C1	REAL300004439888	1	56	0.0	-76.70	412.28	9.10	-67.60
CN(C(=O)C=CC1=CC(C(=O)[O-])=CO1)C1CC[N@@H+](C2CCN(C)CC2)C1	REAL300004439889	0	53	0.0	-75.65	405.56	7.73	-67.92
CN(C(=O)C=CC1=CC(C(=O)[O-])=CO1)C1CC[N@H+](C2CCN(C)CC2)C1	REAL300004439889	1	53	0.0	-75.97	403.09	7.94	-68.03
CN(C(=O)C=CC1=CC(C(=O)[O-])=CO1)C1CCN(C2CC[NH+](C)CC2)C1	REAL300004439889	1	53	0.0	-76.45	404.96	7.62	-68.83
CN(C(=O)C1=CC=CC=C1CCC(=O)[O-])C1CC[N@@H+](C2CCN(C)CC2)C1	REAL300004439890	0	58	0.0	-76.68	424.44	9.38	-67.30
CN(C(=O)C1=CC=CC=C1CCC(=O)[O-])C1CC[N@H+](C2CCN(C)CC2)C1	REAL300004439890	1	58	0.0	-75.02	421.99	9.35	-65.67
CN(C(=O)C1=CC=CC=C1CCC(=O)[O-])C1CCN(C2CC[NH+](C)CC2)C1	REAL300004439890	1	58	0.0	-79.92	424.62	9.41	-70.51
CN(C(=O)COCC1=C(C(=O)[O-])N=CO1)C1CC[N@@H+](C2CCN(C)CC2)C1	REAL300004439891	0	55	0.0	-82.14	419.09	3.99	-78.15
CN(C(=O)COCC1=C(C(=O)[O-])N=CO1)C1CC[N@H+](C2CCN(C)CC2)C1	REAL300004439891	1	55	0.0	-84.77	416.72	4.01	-80.76
CN(C(=O)COCC1=C(C(=O)[O-])N=CO1)C1CCN(C2CC[NH+](C)CC2)C1	REAL300004439891	1	55	0.0	-86.70	419.85	3.96	-82.74
CN(C(=O)C=CC1=CC=C(C(=O)[O-])O1)C1CC[N@@H+](C2CCN(C)CC2)C1	REAL300004439892	0	53	0.0	-71.26	406.12	8.04	-63.22
CN(C(=O)C=CC1=CC=C(C(=O)[O-])O1)C1CC[N@H+](C2CCN(C)CC2)C1	REAL300004439892	1	53	0.0	-71.16	406.64	8.02	-63.14
CN(C(=O)C=CC1=CC=C(C(=O)[O-])O1)C1CCN(C2CC[NH+](C)CC2)C1	REAL300004439892	1	53	0.0	-72.48	406.53	8.00	-64.48
CN(C(=O)[C@H]1CC[C@@H](C(=O)[O-])C1)C1CC[N@@H+](C2CCN(C)CC2)C1	REAL300004439893	0	55	0.0	-80.57	390.36	7.68	-72.89
CN(C(=O)[C@H]1CC[C@@H](C(=O)[O-])C1)C1CC[N@H+](C2CCN(C)CC2)C1	REAL300004439893	1	55	0.0	-87.07	393.12	7.71	-79.36
CN(C(=O)[C@H]1CC[C@@H](C(=O)[O-])C1)C1CCN(C2CC[NH+](C)CC2)C1	REAL300004439893	1	55	0.0	-83.92	389.39	7.59	-76.33
CC1=CC=C(C(=O)N(C)C2CC[N@@H+](C3CCN(C)CC3)C2)C=C1C(=O)[O-]	REAL300004439894	0	55	0.0	-87.63	397.65	8.58	-79.05
CC1=CC=C(C(=O)N(C)C2CC[N@H+](C3CCN(C)CC3)C2)C=C1C(=O)[O-]	REAL300004439894	1	55	0.0	-83.99	401.42	8.46	-75.53
CC1=CC=C(C(=O)N(C)C2CCN(C3CC[NH+](C)CC3)C2)C=C1C(=O)[O-]	REAL300004439894	1	55	0.0	-87.49	405.39	8.46	-79.03
CN(C(=O)C1=CN=CC(C(=O)[O-])=C1)C1CC[N@@H+](C2CCN(C)CC2)C1	REAL300004439895	0	51	0.0	-80.30	377.79	6.02	-74.28
CN(C(=O)C1=CN=CC(C(=O)[O-])=C1)C1CC[N@H+](C2CCN(C)CC2)C1	REAL300004439895	1	51	0.0	-63.64	380.16	6.15	-57.49
CN(C(=O)C1=CN=CC(C(=O)[O-])=C1)C1CCN(C2CC[NH+](C)CC2)C1	REAL300004439895	1	51	0.0	-63.45	379.30	6.05	-57.40
CC1=NC=C(C(=O)[O-])C=C1C(=O)N(C)C1CC[N@@H+](C2CCN(C)CC2)C1	REAL300004439896	0	54	0.0	-65.39	400.36	6.79	-58.60
CC1=NC=C(C(=O)[O-])C=C1C(=O)N(C)C1CC[N@H+](C2CCN(C)CC2)C1	REAL300004439896	1	54	0.0	-64.44	398.05	6.91	-57.53
CC1=NC=C(C(=O)[O-])C=C1C(=O)N(C)C1CCN(C2CC[NH+](C)CC2)C1	REAL300004439896	1	54	0.0	-68.35	401.51	6.72	-61.63
CN(C(=O)CN1C=CC(C(=O)[O-])=N1)C1CC[N@@H+](C2CCN(C)CC2)C1	REAL300004439897	0	52	0.0	-93.21	392.42	6.37	-86.84
CN(C(=O)CN1C=CC(C(=O)[O-])=N1)C1CC[N@H+](C2CCN(C)CC2)C1	REAL300004439897	1	52	0.0	-90.48	391.37	6.28	-84.20
CN(C(=O)CN1C=CC(C(=O)[O-])=N1)C1CCN(C2CC[NH+](C)CC2)C1	REAL300004439897	1	52	0.0	-98.89	392.53	6.33	-92.56
CN(C(=O)CCCN1C=CC(C(=O)[O-])=N1)C1CC[N@@H+](C2CCN(C)CC2)C1	REAL300004439898	0	58	0.0	-93.49	436.53	7.83	-85.66
CN(C(=O)CCCN1C=CC(C(=O)[O-])=N1)C1CC[N@H+](C2CCN(C)CC2)C1	REAL300004439898	1	58	0.0	-91.11	434.99	7.70	-83.41
CN(C(=O)CCCN1C=CC(C(=O)[O-])=N1)C1CCN(C2CC[NH+](C)CC2)C1	REAL300004439898	1	58	0.0	-97.41	436.77	7.74	-89.67
CN(C(=O)[C@H]1CC[C@H]1C(=O)[O-])C1CC[N@@H+](C2CCN(C)CC2)C1	REAL300004439899	0	52	0.0	-60.15	371.51	7.16	-52.99
CN(C(=O)[C@H]1CC[C@H]1C(=O)[O-])C1CC[N@H+](C2CCN(C)CC2)C1	REAL300004439899	1	52	0.0	-54.86	373.56	7.04	-47.82
CN(C(=O)[C@H]1CC[C@H]1C(=O)[O-])C1CCN(C2CC[NH+](C)CC2)C1	REAL300004439899	1	52	0.0	-76.44	374.28	7.09	-69.35
CN(C(=O)[C@H]1CC[C@@H](CCC(=O)[O-])O1)C1CC[N@@H+](C2CCN(C)CC2)C1	REAL300004439900	0	59	0.0	-83.74	427.92	8.08	-75.66
CN(C(=O)[C@H]1CC[C@@H](CCC(=O)[O-])O1)C1CC[N@H+](C2CCN(C)CC2)C1	REAL300004439900	1	59	0.0	-83.01	428.32	8.10	-74.91
CN(C(=O)[C@H]1CC[C@@H](CCC(=O)[O-])O1)C1CCN(C2CC[NH+](C)CC2)C1	REAL300004439900	1	59	0.0	-85.90	427.40	7.99	-77.91
CN(C(=O)CC[C@@H]1C[C@H](C(=O)[O-])CO1)C1CC[N@@H+](C2CCN(C)CC2)C1	REAL300004439901	0	59	0.0	-74.22	429.95	7.11	-67.11
CN(C(=O)CC[C@@H]1C[C@H](C(=O)[O-])CO1)C1CC[N@H+](C2CCN(C)CC2)C1	REAL300004439901	1	59	0.0	-75.39	427.29	7.29	-68.10
CN(C(=O)CC[C@@H]1C[C@H](C(=O)[O-])CO1)C1CCN(C2CC[NH+](C)CC2)C1	REAL300004439901	1	59	0.0	-77.02	429.30	7.02	-70.00
CN(C(=O)[C@H]1CC[C@H]1C(=O)[O-])C1CC[N@@H+](C2CCN(C)CC2)C1	REAL300004439902	0	52	0.0	-60.15	371.51	7.16	-52.99
CN(C(=O)[C@H]1CC[C@H]1C(=O)[O-])C1CC[N@H+](C2CCN(C)CC2)C1	REAL300004439902	1	52	0.0	-54.86	373.56	7.04	-47.82
CN(C(=O)[C@H]1CC[C@H]1C(=O)[O-])C1CCN(C2CC[NH+](C)CC2)C1	REAL300004439902	1	52	0.0	-76.44	374.28	7.09	-69.35
CN(C(=O)[C@H]1C[C@H]1C(=O)[O-])C1CC[N@@H+](C2CCN(C)CC2)C1	REAL300004439903	0	49	0.0	-79.35	358.15	7.69	-71.66
CN(C(=O)[C@H]1C[C@H]1C(=O)[O-])C1CC[N@H+](C2CCN(C)CC2)C1	REAL300004439903	1	49	0.0	-64.83	360.07	6.54	-58.29
CN(C(=O)[C@H]1C[C@H]1C(=O)[O-])C1CCN(C2CC[NH+](C)CC2)C1	REAL300004439903	1	49	0.0	-69.67	360.51	6.60	-63.07
CC1=C(C(=O)N(C)C2CCN(C3CC[NH+](C)CC3)C2)OC(C(=O)[O-])=C1	REAL300004439904	0	52	0.0	-66.89	388.59	7.35	-59.54
CC1=C(C(=O)N(C)C2CC[N@@H+](C3CCN(C)CC3)C2)OC(C(=O)[O-])=C1	REAL300004439904	1	52	0.0	-64.84	386.47	7.29	-57.55
CC1=C(C(=O)N(C)C2CC[N@H+](C3CCN(C)CC3)C2)OC(C(=O)[O-])=C1	REAL300004439904	1	52	0.0	-64.68	387.32	7.27	-57.41
CN(C(=O)[C@@H]1C2C=CC(CC2)[C@@H]1C(=O)[O-])C1CC[N@@H+](C2CCN(C)CC2)C1	REAL300004439905	0	60	0.0	-63.59	410.44	9.48	-54.11
CN(C(=O)[C@@H]1C2C=CC(CC2)[C@@H]1C(=O)[O-])C1CC[N@H+](C2CCN(C)CC2)C1	REAL300004439905	1	60	0.0	-60.18	408.40	9.33	-50.85
CN(C(=O)[C@@H]1C2C=CC(CC2)[C@@H]1C(=O)[O-])C1CCN(C2CC[NH+](C)CC2)C1	REAL300004439905	1	60	0.0	-78.25	416.48	9.56	-68.69
CCC(C(=O)[O-])C(=O)N(C)C1CC[N@@H+](C2CCN(C)CC2)C1	REAL300004439906	0	51	0.0	-59.22	367.10	6.49	-52.73
CCC(C(=O)[O-])C(=O)N(C)C1CC[N@H+](C2CCN(C)CC2)C1	REAL300004439906	1	51	0.0	-58.63	371.23	6.62	-52.01
CCC(C(=O)[O-])C(=O)N(C)C1CCN(C2CC[NH+](C)CC2)C1	REAL300004439906	1	51	0.0	-68.38	361.25	6.24	-62.14
CC(C)C(C(=O)[O-])C(=O)N(C)C1CC[N@@H+](C2CCN(C)CC2)C1	REAL300004439907	0	54	0.0	-51.82	377.70	7.08	-44.74
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CC1(C(=O)[O-])CC(C(=O)N2CCN(C3=CC(N4CCOCC4)=[NH+]C=N3)CC2)C1	REAL300004439994	1	55	0.0	-65.92	409.93	7.14	-58.78
CCCC(C(=O)[O-])C(=O)N1CCN(C2=CC(N3CCOCC3)=NC=[NH+]2)CC1	REAL300004439996	0	54	0.0	-59.98	403.99	6.79	-53.19
CCCC(C(=O)[O-])C(=O)N1CCN(C2=CC(N3CCOCC3)=[NH+]C=N2)CC1	REAL300004439996	1	54	0.0	-68.34	406.84	6.88	-61.46
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O=C([O-])CC1(CC(=O)N2CCN(C3=CC(N4CCOCC4)=[NH+]C=N3)CC2)CC1	REAL300004439998	1	55	0.0	-69.21	415.53	7.53	-61.68
COC(C(=O)[O-])C(=O)N1CCN(C2=CC(N3CCOCC3)=NC=[NH+]2)CC1	REAL300004439999	0	49	0.0	-61.66	372.12	5.11	-56.55
COC(C(=O)[O-])C(=O)N1CCN(C2=CC(N3CCOCC3)=[NH+]C=N2)CC1	REAL300004439999	1	49	0.0	-67.01	374.27	5.17	-61.84
C[C@]1(C(=O)N2CCN(C3=CC(N4CCOCC4)=NC=[NH+]3)CC2)C[C@H]1C(=O)[O-]	REAL300004440000	0	52	0.0	-78.87	390.78	7.52	-71.35
C[C@]1(C(=O)N2CCN(C3=CC(N4CCOCC4)=[NH+]C=N3)CC2)C[C@H]1C(=O)[O-]	REAL300004440000	1	52	0.0	-63.10	391.50	6.39	-56.71
CC(C(=O)[O-])C(=O)N1CCN(C2=CC(N3CCOCC3)=NC=[NH+]2)CC1	REAL300004440001	0	48	0.0	-71.49	363.79	6.32	-65.17
CC(C(=O)[O-])C(=O)N1CCN(C2=CC(N3CCOCC3)=[NH+]C=N2)CC1	REAL300004440001	1	48	0.0	-65.86	365.59	5.38	-60.48
CC1CC1(C(=O)[O-])C(=O)N1CCN(C2=CC(N3CCOCC3)=NC=[NH+]2)CC1	REAL300004440002	0	52	0.0	-64.82	391.26	6.42	-58.40
CC1CC1(C(=O)[O-])C(=O)N1CCN(C2=CC(N3CCOCC3)=[NH+]C=N2)CC1	REAL300004440002	1	52	0.0	-66.42	391.22	6.43	-59.99
C=C1CCC1(C(=O)[O-])C(=O)N1CCN(C2=CC(N3CCOCC3)=NC=[NH+]2)CC1	REAL300004440003	0	53	0.0	-63.08	399.04	6.87	-56.21
C=C1CCC1(C(=O)[O-])C(=O)N1CCN(C2=CC(N3CCOCC3)=[NH+]C=N2)CC1	REAL300004440003	1	53	0.0	-65.44	399.00	6.88	-58.56
CC1(C)[C@H](C(=O)[O-])[C@@H]1C(=O)N1CCN(C2=CC(N3CCOCC3)=NC=[NH+]2)CC1	REAL300004440004	0	55	0.0	-72.81	407.79	7.28	-65.53
CC1(C)[C@H](C(=O)[O-])[C@@H]1C(=O)N1CCN(C2=CC(N3CCOCC3)=[NH+]C=N2)CC1	REAL300004440004	1	55	0.0	-77.19	407.67	7.29	-69.90
CCCN1C=CC2=CC=C(NC(=O)C[N@@H+]3CCCC(C(=O)[O-])C3)C=C21	REAL300004440107	0	50	0.0	-48.96	381.12	10.28	-38.68
CCCN1C=CC2=CC=C(NC(=O)C[N@H+]3CCCC(C(=O)[O-])C3)C=C21	REAL300004440107	1	50	0.0	-51.37	381.93	10.73	-40.64
C[NH+](C)CCN1C=CC2=CC=C(NC(=O)C3=CC=C(C(=O)[O-])C=C3)C=C21	REAL300004440159	0	47	0.0	-84.08	382.46	11.03	-73.05
C[NH+](C)CCN1C=CC2=CC=C(NC(=O)C3=CC=CC(OCC(=O)[O-])=C3)C=C21	REAL300004440160	0	51	0.0	-94.09	413.55	11.32	-82.77
C[NH+](C)CCN1C=CC2=CC=C(NC(=O)C3=CC=CC(C(=O)[O-])=C3)C=C21	REAL300004440161	0	47	0.0	-96.78	382.48	11.03	-85.75
C[NH+](C)CCN1C=CC2=CC=C(NC(=O)C3=CC=C(C(=O)[O-])S3)C=C21	REAL300004440162	0	44	0.0	-77.46	377.08	10.19	-67.27
C[NH+](C)CCN1C=CC2=CC=C(NC(=O)C3=CC=CC(C(=O)[O-])=N3)C=C21	REAL300004440163	0	46	0.0	-72.06	380.90	9.29	-62.77
C[NH+](C)CCN1C=CC2=CC=C(NC(=O)CCC3=CC=C(C(=O)[O-])C=C3)C=C21	REAL300004440164	0	53	0.0	-81.33	428.54	12.52	-68.81
C[NH+](C)CCN1C=CC2=CC=C(NC(=O)C3=CC=NC(C(=O)[O-])=C3)C=C21	REAL300004440165	0	46	0.0	-100.19	378.87	9.25	-90.94
C[NH+](C)CCN1C=CC2=CC=C(NC(=O)C=CC3=CC=C(C(=O)[O-])C=C3)C=C21	REAL300004440166	0	51	0.0	-89.07	416.97	12.23	-76.84
C[NH+](C)CCN1C=CC2=CC=C(NC(=O)C3=CC(C(=O)[O-])=CC([N+](=O)[O-])=C3)C=C21	REAL300004440167	0	49	0.0	-69.48	410.64	11.70	-57.78
C[NH+](C)CCN1C=CC2=CC=C(NC(=O)C3=CC(C(=O)[O-])=CC([N+](=O)[O-])=C3)C=C21	REAL300004440168	0	49	0.0	-69.48	410.64	11.70	-57.78
C[NH+](C)CCN1C=CC2=CC=C(NC(=O)C3=CC=C(C(=O)[O-])O3)C=C21	REAL300004440169	0	44	0.0	-69.37	369.21	9.42	-59.95
C[NH+](C)CCN1C=CC2=CC=C(NC(=O)CCC3=CC=CC=C3C(=O)[O-])C=C21	REAL300004440170	0	53	0.0	-77.69	419.82	12.25	-65.44
C[NH+](C)CCN1C=CC2=CC=C(NC(=O)CC3=CC=CC(C(=O)[O-])=C3)C=C21	REAL300004440171	0	50	0.0	-83.61	407.14	11.70	-71.91
C[NH+](C)CCN1C=CC2=CC=C(NC(=O)C3(C(=O)[O-])CC3)C=C21	REAL300004440172	0	44	0.0	-62.94	355.62	9.56	-53.38
C[NH+](C)CCN1C=CC2=CC=C(NC(=O)C3(C(=O)[O-])CC3)C=C21	REAL300004440173	0	44	0.0	-62.94	355.62	9.56	-53.38
C[NH+](C)CCN1C=CC2=CC=C(NC(=O)C3CCCC(C(=O)[O-])C3)C=C21	REAL300004440174	0	53	0.0	-63.99	402.66	11.11	-52.88
C[NH+](C)CCN1C=CC2=CC=C(NC(=O)C3=CC=C(C(=O)[O-])N=C3)C=C21	REAL300004440175	0	46	0.0	-83.64	378.64	9.24	-74.40
C[NH+](C)CCN1C=CC2=CC=C(NC(=O)C3=CC=C(C(=O)[O-])C=N3)C=C21	REAL300004440176	0	46	0.0	-68.51	379.89	9.32	-59.19
C[NH+](C)CCN1C=CC2=CC=C(NC(=O)CC(C)(C)CC(=O)[O-])C=C21	REAL300004440177	0	52	0.0	-69.23	391.94	10.45	-58.78
C[NH+](C)CCN1C=CC2=CC=C(NC(=O)C3=CC=C(C(=O)[O-])C=C3F)C=C21	REAL300004440178	0	47	0.0	-86.25	387.03	11.10	-75.15
C[NH+](C)CCN1C=CC2=CC=C(NC(=O)C3=CN=C(C(=O)[O-])C=N3)C=C21	REAL300004440179	0	45	0.0	-77.25	375.76	7.45	-69.80
C[NH+](C)CCN1C=CC2=CC=C(NC(=O)[C@H]3CC[C@H](C(=O)[O-])CC3)C=C21	REAL300004440180	0	53	0.0	-74.84	408.82	11.27	-63.57
C[NH+](C)CCN1C=CC2=CC=C(NC(=O)C3CCC(C(=O)[O-])CC3)C=C21	REAL300004440181	0	53	0.0	-74.68	408.82	11.26	-63.42
C[NH+](C)CCN1C=CC2=CC=C(NC(=O)CC3=CC=C(C(=O)[O-])C=C3)C=C21	REAL300004440182	0	50	0.0	-78.37	407.14	11.72	-66.65
C[NH+](C)CCN1C=CC2=CC=C(NC(=O)CN3C=C(C(=O)[O-])N=N3)C=C21	REAL300004440183	0	46	0.0	-79.49	384.60	7.68	-71.81
CC1=NC(C(=O)NC2=CC=C3C=CN(CC[NH+](C)C)C3=C2)=CC=C1C(=O)[O-]	REAL300004440184	0	49	0.0	-74.76	395.97	9.82	-64.94
C[NH+](C)CCN1C=CC2=CC=C(NC(=O)C3=CC=C(C(=O)[O-])C=C3)C=C21	REAL300004440185	0	47	0.0	-84.08	382.46	11.03	-73.05
C[NH+](C)CCN1C=CC2=CC=C(NC(=O)[C@H]3CC[C@@H](C(=O)[O-])C3)C=C21	REAL300004440186	0	50	0.0	-94.23	389.84	10.62	-83.61
C[NH+](C)CCN1C=CC2=CC=C(NC(=O)C3=CC=CC(CC(=O)[O-])=C3)C=C21	REAL300004440187	0	50	0.0	-74.53	404.98	11.78	-62.75
C[NH+](C)CCN1C=CC2=CC=C(NC(=O)C3=C(CC(=O)[O-])OC=C3)C=C21	REAL300004440188	0	47	0.0	-96.34	384.97	9.96	-86.38
CC1=COC(CC(=O)[O-])=C1C(=O)NC1=CC=C2C=CN(CC[NH+](C)C)C2=C1	REAL300004440189	0	50	0.0	-66.57	411.82	10.57	-56.00
C[NH+](C)CCN1C=CC2=CC=C(NC(=O)C3=CC(C(=O)[O-])=CC=N3)C=C21	REAL300004440190	0	46	0.0	-68.30	380.38	9.31	-58.99
C[NH+](C)CCN1C=CC2=CC=C(NC(=O)C34CC(C(=O)[O-])(C3)C4)C=C21	REAL300004440191	0	48	0.0	-71.77	386.22	10.58	-61.19
C[NH+](C)CCN1C=CC2=CC=C(NC(=O)C3(C(=O)[O-])CCC3)C=C21	REAL300004440192	0	47	0.0	-61.35	369.84	9.99	-51.36
C[NH+](C)CCN1C=CC2=CC=C(NC(=O)C(C)(C)C(=O)[O-])C=C21	REAL300004440193	0	46	0.0	-93.96	362.40	10.12	-83.84
C[NH+](C)CCN1C=CC2=CC=C(NC(=O)CC3CCC(C(=O)[O-])CC3)C=C21	REAL300004440194	0	56	0.0	-94.72	427.29	11.97	-82.75
C[NH+](C)CCN1C=CC2=CC=C(NC(=O)C34CCC(C(=O)[O-])(CC3)C4)C=C21	REAL300004440195	0	54	0.0	-95.40	416.76	11.42	-83.98
C[NH+](C)CCN1C=CC2=CC=C(NC(=O)C34CCC(C(=O)[O-])(CC3)CC4)C=C21	REAL300004440196	0	57	0.0	-85.79	426.37	11.91	-73.88
C[NH+](C)CCN1C=CC2=CC=C(NC(=O)CC(C)(C)CC(=O)[O-])C=C21	REAL300004440197	0	52	0.0	-69.23	391.94	10.45	-58.78
C[NH+](C)CCN1C=CC2=CC=C(NC(=O)CCCC(=O)[O-])C=C21	REAL300004440198	0	46	0.0	-71.62	369.59	9.63	-61.99
CC(CC(=O)[O-])CC(=O)NC1=CC=C2C=CN(CC[NH+](C)C)C2=C1	REAL300004440199	0	49	0.0	-90.02	381.89	10.10	-79.92
C[NH+](C)CCN1C=CC2=CC=C(NC(=O)C3=CC=NC4=C(C(=O)[O-])C=NN43)C=C21	REAL300004440200	0	49	0.0	-84.12	404.66	10.32	-73.80
C[NH+](C)CCN1C=CC2=CC=C(NC(=O)C3=NOC(C(=O)[O-])=C3)C=C21	REAL300004440201	0	43	0.0	-74.29	363.65	8.60	-65.69
C[NH+](C)CCN1C=CC2=CC=C(NC(=O)C3(C(=O)[O-])CCCC3)C=C21	REAL300004440202	0	50	0.0	-76.55	384.55	10.58	-65.97
CC1=C(C(=O)NC2=CC=C3C=CN(CC[NH+](C)C)C3=C2)C=C(C(=O)[O-])O1	REAL300004440203	0	47	0.0	-72.66	385.93	10.19	-62.47
CC1=C(C(=O)[O-])OC(C(=O)NC2=CC=C3C=CN(CC[NH+](C)C)C3=C2)=C1	REAL300004440204	0	47	0.0	-69.89	387.13	10.02	-59.87
C[NH+](C)CCN1C=CC2=CC=C(NC(=O)CN3C=C(C(=O)[O-])C=N3)C=C21	REAL300004440205	0	47	0.0	-77.81	389.53	9.17	-68.64
C[NH+](C)CCN1C=CC2=CC=C(NC(=O)C3=CC=C(C=CC(=O)[O-])O3)C=C21	REAL300004440206	0	48	0.0	-74.33	402.33	10.61	-63.72
C[NH+](C)CCN1C=CC2=CC=C(NC(=O)C3(C(=O)[O-])CC4(CCC4)C3)C=C21	REAL300004440207	0	54	0.0	-60.44	414.17	11.70	-48.74
C[NH+](C)CCN1C=CC2=CC=C(NC(=O)C3=CC=C(OCC(=O)[O-])C=C3)C=C21	REAL300004440208	0	51	0.0	-74.15	413.80	11.31	-62.84
C[NH+](C)CCN1C=CC2=CC=C(NC(=O)CCSCC(=O)[O-])C=C21	REAL300004440209	0	47	0.0	-71.39	392.62	10.22	-61.17
C[NH+](C)CCN1C=CC2=CC=C(NC(=O)C3=CC=C(C(=O)[O-])C=N3)C=C21	REAL300004440210	0	46	0.0	-68.51	379.89	9.32	-59.19
C[NH+](C)CCN1C=CC2=CC=C(NC(=O)COCC(=O)[O-])C=C21	REAL300004440211	0	44	0.0	-72.80	361.72	8.81	-63.99
CN1N=C(C(=O)[O-])C=C1C(=O)NC1=CC=C2C=CN(CC[NH+](C)C)C2=C1	REAL300004440212	0	47	0.0	-95.58	382.97	8.87	-86.71
C[C@@H]1C[C@H](C(=O)NC2=CC=C3C=CN(CC[NH+](C)C)C3=C2)O[C@H]1C(=O)[O-]	REAL300004440213	0	51	0.0	-95.77	405.01	10.46	-85.31
C[NH+](C)CCN1C=CC2=CC=C(NC(=O)C(C)(C)CCC(=O)[O-])C=C21	REAL300004440214	0	52	0.0	-72.02	400.47	10.58	-61.44
C[NH+](C)CCN1C=CC2=CC=C(NC(=O)C3=CC=C(CC(=O)[O-])C=C3)C=C21	REAL300004440215	0	50	0.0	-72.99	404.98	11.78	-61.21
C[NH+](C)CCN1C=CC2=CC=C(NC(=O)C3=CC=C(C=CC(=O)[O-])C=C3)C=C21	REAL300004440216	0	51	0.0	-77.01	414.87	12.32	-64.69
C[NH+](C)CCN1C=CC2=CC=C(NC(=O)C=CC3=CC(C(=O)[O-])=CO3)C=C21	REAL300004440217	0	48	0.0	-86.03	401.52	10.51	-75.52
C[NH+](C)CCN1C=CC2=CC=C(NC(=O)C3=CC=CC=C3CCC(=O)[O-])C=C21	REAL300004440218	0	53	0.0	-100.79	417.62	12.57	-88.22
C[NH+](C)CCN1C=CC2=CC=C(NC(=O)COCC3=C(C(=O)[O-])N=CO3)C=C21	REAL300004440219	0	50	0.0	-83.84	415.24	6.69	-77.15
C[NH+](C)CCN1C=CC2=CC=C(NC(=O)C=CC3=CC=C(C(=O)[O-])O3)C=C21	REAL300004440220	0	48	0.0	-80.22	403.05	10.85	-69.37
C[NH+](C)CCN1C=CC2=CC=C(NC(=O)[C@H]3CC[C@@H](C(=O)[O-])C3)C=C21	REAL300004440221	0	50	0.0	-94.23	389.84	10.62	-83.61
CC1=CC=C(C(=O)NC2=CC=C3C=CN(CC[NH+](C)C)C3=C2)C=C1C(=O)[O-]	REAL300004440222	0	50	0.0	-96.04	398.28	11.56	-84.48
C[NH+](C)CCN1C=CC2=CC=C(NC(=O)C3=CN=CC(C(=O)[O-])=C3)C=C21	REAL300004440223	0	46	0.0	-87.84	377.64	9.25	-78.59
CC1=NC=C(C(=O)[O-])C=C1C(=O)NC1=CC=C2C=CN(CC[NH+](C)C)C2=C1	REAL300004440224	0	49	0.0	-69.47	393.76	9.90	-59.57
C[NH+](C)CCN1C=CC2=CC=C(NC(=O)CN3C=CC(C(=O)[O-])=N3)C=C21	REAL300004440225	0	47	0.0	-77.41	388.86	9.19	-68.22
C[NH+](C)CCN1C=CC2=CC=C(NC(=O)CCCN3C=CC(C(=O)[O-])=N3)C=C21	REAL300004440226	0	53	0.0	-83.23	432.16	10.57	-72.66
C[NH+](C)CCN1C=CC2=CC=C(NC(=O)[C@H]3CC[C@H]3C(=O)[O-])C=C21	REAL300004440227	0	47	0.0	-83.70	370.14	9.83	-73.87
C[NH+](C)CCN1C=CC2=CC=C(NC(=O)[C@H]3CC[C@@H](CCC(=O)[O-])O3)C=C21	REAL300004440228	0	54	0.0	-74.96	426.21	10.85	-64.11
C[NH+](C)CCN1C=CC2=CC=C(NC(=O)CC[C@@H]3C[C@H](C(=O)[O-])CO3)C=C21	REAL300004440229	0	54	0.0	-70.35	425.27	9.84	-60.51
C[NH+](C)CCN1C=CC2=CC=C(NC(=O)[C@H]3CC[C@H]3C(=O)[O-])C=C21	REAL300004440230	0	47	0.0	-83.70	370.14	9.83	-73.87
C[NH+](C)CCN1C=CC2=CC=C(NC(=O)[C@H]3C[C@H]3C(=O)[O-])C=C21	REAL300004440231	0	44	0.0	-92.20	354.67	10.10	-82.10
CC1=C(C(=O)NC2=CC=C3C=CN(CC[NH+](C)C)C3=C2)OC(C(=O)[O-])=C1	REAL300004440232	0	47	0.0	-70.08	387.01	10.11	-59.97
C[NH+](C)CCN1C=CC2=CC=C(NC(=O)[C@@H]3C4C=CC(CC4)[C@@H]3C(=O)[O-])C=C21	REAL300004440233	0	55	0.0	-72.34	413.79	11.94	-60.40
CCC(C(=O)[O-])C(=O)NC1=CC=C2C=CN(CC[NH+](C)C)C2=C1	REAL300004440234	0	46	0.0	-69.36	367.47	9.44	-59.92
CC(C)C(C(=O)[O-])C(=O)NC1=CC=C2C=CN(CC[NH+](C)C)C2=C1	REAL300004440235	0	49	0.0	-61.17	383.76	10.04	-51.13
C[NH+](C)CCN1C=CC2=CC=C(NC(=O)[C@H]3CCCC[C@H]3C(=O)[O-])C=C21	REAL300004440236	0	53	0.0	-75.39	396.43	11.67	-63.72
C[NH+](C)CCN1C=CC2=CC=C(NC(=O)CN3CCCC(C(=O)[O-])C3)C=C21	REAL300004440237	1	55	0.0	-84.88	421.66	9.07	-75.81
C[NH+](C)CCN1C=CC2=CC=C(NC(=O)[C@@H]3C[C@H]3C(=O)[O-])C=C21	REAL300004440238	0	44	0.0	-66.39	359.16	9.54	-56.85
C[NH+](C)CCN1C=CC2=CC=C(NC(=O)C3(C(=O)[O-])CC3C3=CC=CC=C3)C=C21	REAL300004440239	0	54	0.0	-67.81	422.30	12.83	-54.98
C[NH+](C)CCN1C=CC2=CC=C(NC(=O)C3CC4(CC4C(=O)[O-])C3)C=C21	REAL300004440240	0	51	0.0	-73.57	405.20	11.38	-62.19
C[NH+](C)CCN1C=CC2=CC=C(NC(=O)[C@H]3C[C@@H](C(=O)[O-])C3)C=C21	REAL300004440241	0	47	0.0	-76.02	374.88	10.03	-65.99
CC(C)[C@@]1(C(=O)[O-])C[C@@H]1C(=O)NC1=CC=C2C=CN(CC[NH+](C)C)C2=C1	REAL300004440242	0	53	0.0	-93.62	412.49	11.12	-82.50
CC1=CC=C(C(=O)[O-])C=C1C(=O)NC1=CC=C2C=CN(CC[NH+](C)C)C2=C1	REAL300004440243	0	50	0.0	-71.51	398.33	11.71	-59.80
C[NH+](C)CCN1C=CC2=CC=C(NC(=O)C3CC(C)(C(=O)[O-])C3)C=C21	REAL300004440244	0	50	0.0	-67.44	391.95	10.44	-57.00
C[NH+](C)CCN1C=CC2=CC=C(NC(=O)C3=C(C(=O)[O-])SC=C3)C=C21	REAL300004440245	0	44	0.0	-94.65	371.44	10.77	-83.88
C[NH+](C)CCN1C=CC2=CC=C(NC(=O)C3=CC(C(=O)[O-])=NN3)C=C21	REAL300004440246	0	44	0.0	-89.80	366.66	7.46	-82.34
C[NH+](C)CCN1C=CC2=CC=C(NC(=O)C3=NNC(C(=O)[O-])=C3)C=C21	REAL300004440246	1	44	0.0	-77.36	367.58	7.39	-69.97
CC1=C(C(=O)[O-])C=NC=C1C(=O)NC1=CC=C2C=CN(CC[NH+](C)C)C2=C1	REAL300004440247	0	49	0.0	-85.62	388.36	9.79	-75.83
CCCC(C(=O)[O-])C(=O)NC1=CC=C2C=CN(CC[NH+](C)C)C2=C1	REAL300004440248	0	49	0.0	-67.51	383.66	10.23	-57.28
CC1=CC(C(=O)[O-])=CC=C1C(=O)NC1=CC=C2C=CN(CC[NH+](C)C)C2=C1	REAL300004440249	0	50	0.0	-84.51	398.34	11.72	-72.79
C[NH+](C)CCN1C=CC2=CC=C(NC(=O)C3=CC=C(C(=O)[O-])C=C3Cl)C=C21	REAL300004440250	0	47	0.0	-84.12	394.99	11.55	-72.57
C[NH+](C)CCN1C=CC2=CC=C(NC(=O)C3CC4(CC(C(=O)[O-])C4)C3)C=C21	REAL300004440251	0	54	0.0	-76.47	423.72	11.89	-64.58
COC1=CC(C(=O)[O-])=NC(C(=O)NC2=CC=C3C=CN(CC[NH+](C)C)C3=C2)=C1	REAL300004440252	0	50	0.0	-70.62	410.63	8.61	-62.01
CN1C(C(=O)[O-])=CC=C1C(=O)NC1=CC=C2C=CN(CC[NH+](C)C)C2=C1	REAL300004440253	0	48	0.0	-77.07	383.37	10.41	-66.66
C[NH+](C)CCN1C=CC2=CC=C(NC(=O)C3(C(=O)[O-])CC=CC3)C=C21	REAL300004440254	0	48	0.0	-77.80	379.50	10.51	-67.29
C[NH+](C)CCN1C=CC2=CC=C(NC(=O)C3=CC=C(CCC(=O)[O-])C=C3)C=C21	REAL300004440255	0	53	0.0	-73.92	426.38	12.59	-61.33
CC1=C(C(=O)[O-])C(C(=O)NC2=CC=C3C=CN(CC[NH+](C)C)C3=C2)=NN1	REAL300004440256	0	47	0.0	-70.42	380.68	8.87	-61.55
C[NH+](C)CCN1C=CC2=CC=C(NC(=O)CC3(CC(=O)[O-])CC3)C=C21	REAL300004440257	0	50	0.0	-86.83	394.83	10.75	-76.08
C[NH+](C)CCN1C=CC2=CC=C(NC(=O)C3CC4(C3)C(C(=O)[O-])C4(F)F)C=C21	REAL300004440258	0	51	0.0	-69.06	416.87	11.54	-57.52
C[NH+](C)CCN1C=CC2=CC=C(NC(=O)C3=CSC(C(=O)[O-])=N3)C=C21	REAL300004440259	0	43	0.0	-70.03	372.46	8.17	-61.86
COC(C(=O)[O-])C(=O)NC1=CC=C2C=CN(CC[NH+](C)C)C2=C1	REAL300004440260	0	44	0.0	-62.39	359.12	8.63	-53.76
C[NH+](C)CCN1C=CC2=CC=C(NC(=O)[C@@]3(C)C[C@H]3C(=O)[O-])C=C21	REAL300004440261	0	47	0.0	-88.88	378.90	9.94	-78.94
CC1=C(C(=O)NC2=CC=C3C=CN(CC[NH+](C)C)C3=C2)C=C(C(=O)[O-])S1	REAL300004440262	0	47	0.0	-71.92	392.05	10.87	-61.05
CC1=C(C(=O)[O-])C=CC(F)=C1C(=O)NC1=CC=C2C=CN(CC[NH+](C)C)C2=C1	REAL300004440263	0	50	0.0	-71.34	410.77	11.43	-59.91
C[NH+](C)CCN1C=CC2=CC=C(NC(=O)CCC3=CC=CN=C3C(=O)[O-])C=C21	REAL300004440264	0	52	0.0	-68.38	416.27	10.48	-57.90
C[NH+](C)CCN1C=CC2=CC=C(NC(=O)C34CC(C(=O)[O-])(C3)CO4)C=C21	REAL300004440265	0	49	0.0	-67.85	393.10	8.62	-59.23
CC(C(=O)[O-])C(=O)NC1=CC=C2C=CN(CC[NH+](C)C)C2=C1	REAL300004440266	0	43	0.0	-68.48	343.67	9.58	-58.90
C[NH+](C)CCN1C=CC2=CC=C(NC(=O)/C=C/C3=CC=C(C(=O)[O-])C=C3)C=C21	REAL300004440267	0	51	0.0	-79.43	417.28	12.21	-67.22
CC1CC1(C(=O)[O-])C(=O)NC1=CC=C2C=CN(CC[NH+](C)C)C2=C1	REAL300004440268	0	47	0.0	-63.15	371.55	10.11	-53.04
C[NH+](C)CCN1C=CC2=CC=C(NC(=O)C3(C(=O)[O-])CC4(CCC4)C3)C=C21	REAL300004440269	0	54	0.0	-60.44	414.17	11.70	-48.74
CN1N=CC(C(=O)[O-])=C1C(=O)NC1=CC=C2C=CN(CC[NH+](C)C)C2=C1	REAL300004440270	0	47	0.0	-79.12	388.86	8.48	-70.64
C[NH+](C)CCN1C=CC2=CC=C(NC(=O)C3=CC4=C(N3)C(C(=O)[O-])=CS4)C=C21	REAL300004440271	0	48	0.0	-72.81	407.97	10.04	-62.77
C[NH+](C)CCN1C=CC2=CC=C(NC(=O)C3=CC4=C(C=C(C(=O)[O-])S4)N3)C=C21	REAL300004440272	0	48	0.0	-75.95	408.15	10.19	-65.76
C[NH+](C)CCN1C=CC2=CC=C(NC(=O)C3=CC4=C(N3)C(C(=O)[O-])=CO4)C=C21	REAL300004440273	0	48	0.0	-75.90	399.32	9.17	-66.73
CC1=C(C(=O)[O-])C=CC=C1C(=O)NC1=CC=C2C=CN(CC[NH+](C)C)C2=C1	REAL300004440274	0	50	0.0	-94.29	392.63	11.59	-82.70
C[NH+](C)CCN1C=CC2=CC=C(NC(=O)C=CC3=CC=C(C(=O)[O-])N=C3)C=C21	REAL300004440275	0	50	0.0	-81.86	413.06	10.43	-71.43
C=C1CCC1(C(=O)[O-])C(=O)NC1=CC=C2C=CN(CC[NH+](C)C)C2=C1	REAL300004440276	0	48	0.0	-62.55	382.65	10.47	-52.08
C[NH+](C)CCN1C=CC2=CC=C(NC(=O)C3=CC(C(=O)[O-])=CS3)C=C21	REAL300004440277	0	44	0.0	-73.23	376.01	10.05	-63.18
C[NH+](C)CCN1C=CC2=CC=C(NC(=O)[C@@H]3[C@H]4CC[C@H](O4)[C@@H]3C(=O)[O-])C=C21	REAL300004440278	0	52	0.0	-75.19	401.71	9.32	-65.87
CC(C)[C@]1(C(=O)NC2=CC=C3C=CN(CC[NH+](C)C)C3=C2)C[C@H]1C(=O)[O-]	REAL300004440279	0	53	0.0	-86.45	412.97	11.08	-75.37
CC1=CC(C(=O)[O-])=CC=C1CC(=O)NC1=CC=C2C=CN(CC[NH+](C)C)C2=C1	REAL300004440280	0	53	0.0	-79.37	424.16	12.17	-67.20
C[NH+](C)CCN1C=CC2=CC=C(NC(=O)CC3=CC(C(=O)[O-])=CS3)C=C21	REAL300004440281	0	47	0.0	-81.59	399.00	10.83	-70.76
C[NH+](C)CCN1C=CC2=CC=C(NC(=O)CC3=CC=C(C(=O)[O-])C(F)=C3)C=C21	REAL300004440282	0	50	0.0	-80.01	411.69	11.74	-68.27
C[NH+](C)CCN1C=CC2=CC=C(NC(=O)[C@H]3[C@@H](C(=O)[O-])C3(C)C)C=C21	REAL300004440283	0	50	0.0	-69.60	389.19	10.57	-59.03
C[NH+](C)CCN1C=CC2=CC=C(NC(=O)C34CCC(C(=O)[O-])(CC3)CC4)C=C21	REAL300004440284	0	57	0.0	-85.79	426.37	11.91	-73.88
O=C([O-])C1=CC=C(C(=O)NC2CC[NH+](CCOC3=CC=C(F)C=C3)CC2)C=C1	REAL300004440285	0	51	0.0	-83.21	408.99	10.15	-73.06
O=C([O-])C1=CC=CC(C(=O)NC2CC[NH+](CCOC3=CC=C(F)C=C3)CC2)=C1	REAL300004440286	0	51	0.0	-91.42	408.82	10.10	-81.32
O=C([O-])C1=CC=C(C(=O)NC2CC[NH+](CCOC3=CC=C(F)C=C3)CC2)S1	REAL300004440287	0	48	0.0	-76.73	403.31	9.32	-67.41
O=C([O-])C1=CC=CC(C(=O)NC2CC[NH+](CCOC3=CC=C(F)C=C3)CC2)=N1	REAL300004440288	0	50	0.0	-72.58	407.13	8.42	-64.16
O=C([O-])C1=CC(C(=O)NC2CC[NH+](CCOC3=CC=C(F)C=C3)CC2)=CC=N1	REAL300004440289	0	50	0.0	-92.97	405.09	8.39	-84.58
O=C([O-])C1=CC=C(C(=O)NC2CC[NH+](CCOC3=CC=C(F)C=C3)CC2)O1	REAL300004440290	0	48	0.0	-72.90	395.44	8.55	-64.35
O=C([O-])C1(C(=O)NC2CC[NH+](CCOC3=CC=C(F)C=C3)CC2)CC1	REAL300004440291	0	48	0.0	-64.93	381.64	8.69	-56.24
O=C([O-])C1(C(=O)NC2CC[NH+](CCOC3=CC=C(F)C=C3)CC2)CC1	REAL300004440292	0	48	0.0	-64.93	381.64	8.69	-56.24
O=C([O-])C1CCCC(C(=O)NC2CC[NH+](CCOC3=CC=C(F)C=C3)CC2)C1	REAL300004440293	0	57	0.0	-87.45	428.61	10.23	-77.22
O=C([O-])C1=CC=C(C(=O)NC2CC[NH+](CCOC3=CC=C(F)C=C3)CC2)C=N1	REAL300004440294	0	50	0.0	-83.63	404.69	8.31	-75.32
O=C([O-])C1=CC=C(C(=O)NC2CC[NH+](CCOC3=CC=C(F)C=C3)CC2)N=C1	REAL300004440295	0	50	0.0	-73.93	406.42	8.43	-65.50
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C[NH+](C)C1(CNC(=O)C2=CC(C(=O)[O-])=CC=N2)CC2=CC=CC=C2C1	REAL300004440703	0	46	0.0	-69.39	357.33	7.96	-61.43
C[NH+](C)C1(CNC(=O)C23CC(C(=O)[O-])(C2)C3)CC2=CC=CC=C2C1	REAL300004440704	0	48	0.0	-71.61	363.10	9.20	-62.41
C[NH+](C)C1(CNC(=O)C2(C(=O)[O-])CCC2)CC2=CC=CC=C2C1	REAL300004440705	0	47	0.0	-56.14	345.55	9.07	-47.07
C[NH+](C)C1(CNC(=O)C(C)(C)C(=O)[O-])CC2=CC=CC=C2C1	REAL300004440706	0	46	0.0	-74.07	339.55	8.85	-65.22
C[NH+](C)C1(CNC(=O)CC2CCC(C(=O)[O-])CC2)CC2=CC=CC=C2C1	REAL300004440707	0	56	0.0	-73.68	398.10	10.62	-63.06
C[NH+](C)C1(CNC(=O)C23CCC(C(=O)[O-])(CC2)C3)CC2=CC=CC=C2C1	REAL300004440708	0	54	0.0	-71.29	393.02	10.46	-60.83
C[NH+](C)C1(CNC(=O)C23CCC(C(=O)[O-])(CC2)CC3)CC2=CC=CC=C2C1	REAL300004440709	0	57	0.0	-76.86	402.95	10.99	-65.87
C[NH+](C)C1(CNC(=O)CC(C)(C)CC(=O)[O-])CC2=CC=CC=C2C1	REAL300004440710	0	52	0.0	-72.77	368.82	9.07	-63.70
C[NH+](C)C1(CNC(=O)CCCC(=O)[O-])CC2=CC=CC=C2C1	REAL300004440711	0	46	0.0	-75.04	346.47	8.24	-66.80
CC(CC(=O)[O-])CC(=O)NCC1([NH+](C)C)CC2=CC=CC=C2C1	REAL300004440712	0	49	0.0	-74.67	359.07	8.69	-65.98
C[NH+](C)C1(CNC(=O)C2=CC=NC3=C(C(=O)[O-])C=NN32)CC2=CC=CC=C2C1	REAL300004440713	0	49	0.0	-70.83	381.59	8.98	-61.85
C[NH+](C)C1(CNC(=O)C2=C(CC(=O)[O-])C3=CC=CC=C3N2)CC2=CC=CC=C2C1	REAL300004440714	0	54	0.0	-76.62	411.95	10.44	-66.18
C[NH+](C)C1(CNC(=O)C2=NOC(C(=O)[O-])=C2)CC2=CC=CC=C2C1	REAL300004440715	0	43	0.0	-59.74	340.60	7.24	-52.50
C[NH+](C)C1(CNC(=O)C2(C(=O)[O-])CCCC2)CC2=CC=CC=C2C1	REAL300004440716	0	50	0.0	-54.93	363.89	9.33	-45.60
CC1=C(C(=O)NCC2([NH+](C)C)CC3=CC=CC=C3C2)C=C(C(=O)[O-])O1	REAL300004440717	0	47	0.0	-75.96	364.77	9.08	-66.88
CC1=C(C(=O)[O-])OC(C(=O)NCC2([NH+](C)C)CC3=CC=CC=C3C2)=C1	REAL300004440718	0	47	0.0	-65.75	363.75	9.07	-56.68
C[NH+](C)C1(CNC(=O)CN2C=C(C(=O)[O-])C=N2)CC2=CC=CC=C2C1	REAL300004440719	0	47	0.0	-83.53	366.42	7.80	-75.73
C[NH+](C)C1(CNC(=O)C2=CC=C(C=CC(=O)[O-])O2)CC2=CC=CC=C2C1	REAL300004440720	0	48	0.0	-62.84	379.35	9.32	-53.52
C[NH+](C)C1(CNC(=O)C2(C(=O)[O-])CC3(CCC3)C2)CC2=CC=CC=C2C1	REAL300004440721	0	54	0.0	-39.51	390.65	10.39	-29.12
C[NH+](C)C1(CNC(=O)C2=CC=C(OCC(=O)[O-])C=C2)CC2=CC=CC=C2C1	REAL300004440722	0	51	0.0	-74.92	390.96	9.99	-64.93
C[NH+](C)C1(CNC(=O)CCSCC(=O)[O-])CC2=CC=CC=C2C1	REAL300004440723	0	47	0.0	-71.39	369.50	8.83	-62.56
C[NH+](C)C1(CNC(=O)C2=CC=C(C(=O)[O-])C=N2)CC2=CC=CC=C2C1	REAL300004440724	0	46	0.0	-66.13	356.80	8.36	-57.77
C[NH+](C)C1(CNC(=O)COCC(=O)[O-])CC2=CC=CC=C2C1	REAL300004440725	0	44	0.0	-76.49	338.60	7.49	-69.00
CN1N=C(C(=O)[O-])C=C1C(=O)NCC1([NH+](C)C)CC2=CC=CC=C2C1	REAL300004440726	0	47	0.0	-82.23	358.38	7.93	-74.30
C[C@@H]1C[C@H](C(=O)NCC2([NH+](C)C)CC3=CC=CC=C3C2)O[C@H]1C(=O)[O-]	REAL300004440727	0	51	0.0	-77.49	381.79	9.18	-68.31
C[NH+](C)C1(CNC(=O)C(C)(C)CCC(=O)[O-])CC2=CC=CC=C2C1	REAL300004440728	0	52	0.0	-78.12	377.63	9.20	-68.92
C[NH+](C)C1(CNC(=O)C2=CC=C(CC(=O)[O-])C=C2)CC2=CC=CC=C2C1	REAL300004440729	0	50	0.0	-70.83	381.58	10.86	-59.97
C[NH+](C)C1(CNC(=O)C2=CC=C(C=CC(=O)[O-])C=C2)CC2=CC=CC=C2C1	REAL300004440730	0	51	0.0	-76.98	392.03	11.01	-65.97
C[NH+](C)C1(CNC(=O)C=CC2=CC(C(=O)[O-])=CO2)CC2=CC=CC=C2C1	REAL300004440731	0	48	0.0	-74.79	378.82	9.11	-65.68
C[NH+](C)C1(CNC(=O)C2=CC=CC=C2CCC(=O)[O-])CC2=CC=CC=C2C1	REAL300004440732	0	53	0.0	-76.94	394.73	11.19	-65.75
C[NH+](C)C1(CNC(=O)COCC2=C(C(=O)[O-])N=CO2)CC2=CC=CC=C2C1	REAL300004440733	0	50	0.0	-80.25	392.16	5.83	-74.42
C[NH+](C)C1(CNC(=O)C=CC2=CC=C(C(=O)[O-])O2)CC2=CC=CC=C2C1	REAL300004440734	0	48	0.0	-68.80	380.28	9.46	-59.34
C[NH+](C)C1(CNC(=O)[C@H]2CC[C@@H](C(=O)[O-])C2)CC2=CC=CC=C2C1	REAL300004440735	0	50	0.0	-79.16	367.57	9.27	-69.89
CC1=CC=C(C(=O)NCC2([NH+](C)C)CC3=CC=CC=C3C2)C=C1C(=O)[O-]	REAL300004440736	0	50	0.0	-79.50	375.58	10.61	-68.89
C[NH+](C)C1(CNC(=O)C2=CN=CC(C(=O)[O-])=C2)CC2=CC=CC=C2C1	REAL300004440737	0	46	0.0	-73.85	354.56	8.30	-65.55
CC1=NC=C(C(=O)[O-])C=C1C(=O)NCC1([NH+](C)C)CC2=CC=CC=C2C1	REAL300004440738	0	49	0.0	-64.91	371.01	8.93	-55.98
C[NH+](C)C1(CNC(=O)CN2C=CC(C(=O)[O-])=N2)CC2=CC=CC=C2C1	REAL300004440739	0	47	0.0	-91.52	365.84	7.84	-83.68
C[NH+](C)C1(CNC(=O)CCCN2C=CC(C(=O)[O-])=N2)CC2=CC=CC=C2C1	REAL300004440740	0	53	0.0	-92.68	409.43	9.21	-83.47
C[NH+](C)C1(CNC(=O)[C@H]2CC[C@H]2C(=O)[O-])CC2=CC=CC=C2C1	REAL300004440741	0	47	0.0	-72.55	348.68	8.99	-63.56
C[NH+](C)C1(CNC(=O)[C@H]2CC[C@@H](CCC(=O)[O-])O2)CC2=CC=CC=C2C1	REAL300004440742	0	54	0.0	-78.88	403.14	10.00	-68.88
C[NH+](C)C1(CNC(=O)CC[C@@H]2C[C@H](C(=O)[O-])CO2)CC2=CC=CC=C2C1	REAL300004440743	0	54	0.0	-74.36	403.85	8.75	-65.61
C[NH+](C)C1(CNC(=O)[C@H]2CC[C@H]2C(=O)[O-])CC2=CC=CC=C2C1	REAL300004440744	0	47	0.0	-72.55	348.68	8.99	-63.56
C[NH+](C)C1(CNC(=O)[C@H]2C[C@H]2C(=O)[O-])CC2=CC=CC=C2C1	REAL300004440745	0	44	0.0	-81.68	333.89	9.32	-72.36
CC1=C(C(=O)NCC2([NH+](C)C)CC3=CC=CC=C3C2)OC(C(=O)[O-])=C1	REAL300004440746	0	47	0.0	-74.31	365.88	9.00	-65.31
C[NH+](C)C1(CNC(=O)[C@@H]2C3C=CC(CC3)[C@@H]2C(=O)[O-])CC2=CC=CC=C2C1	REAL300004440747	0	55	0.0	-46.70	383.18	11.08	-35.62
CCC(C(=O)[O-])C(=O)NCC1([NH+](C)C)CC2=CC=CC=C2C1	REAL300004440748	0	46	0.0	-41.72	339.28	8.16	-33.56
CC(C)C(C(=O)[O-])C(=O)NCC1([NH+](C)C)CC2=CC=CC=C2C1	REAL300004440749	0	49	0.0	-54.53	350.33	9.21	-45.32
C[NH+](C)C1(CNC(=O)[C@H]2CCCC[C@H]2C(=O)[O-])CC2=CC=CC=C2C1	REAL300004440750	0	53	0.0	-69.16	372.77	10.85	-58.31
C[NH+](C)C1(CNC(=O)CN2CCCC(C(=O)[O-])C2)CC2=CC=CC=C2C1	REAL300004440751	1	55	0.0	-71.90	398.95	7.72	-64.18
C[NH+](C)C1(CNC(=O)[C@@H]2C[C@H]2C(=O)[O-])CC2=CC=CC=C2C1	REAL300004440752	0	44	0.0	-68.19	336.10	8.21	-59.98
C[NH+](C)C1(CNC(=O)C2(C(=O)[O-])CC2C2=CC=CC=C2)CC2=CC=CC=C2C1	REAL300004440753	0	54	0.0	-50.42	401.68	11.68	-38.74
C[NH+](C)C1(CNC(=O)C2=C(CC(=O)[O-])C3=CC=CC=C3N2)CC2=CC=CC=C2C1	REAL300004440754	0	54	0.0	-76.62	411.95	10.44	-66.18
C[NH+](C)C1(CNC(=O)CN2C=C(C(=O)[O-])C3=CC=CC=C32)CC2=CC=CC=C2C1	REAL300004440755	0	54	0.0	-91.03	417.42	12.21	-78.82
C[NH+](C)C1(CNC(=O)C2CC3(CC3C(=O)[O-])C2)CC2=CC=CC=C2C1	REAL300004440756	0	51	0.0	-74.48	383.99	10.29	-64.19
C[NH+](C)C1(CNC(=O)[C@H]2C[C@@H](C(=O)[O-])C2)CC2=CC=CC=C2C1	REAL300004440757	0	47	0.0	-72.33	351.53	8.66	-63.67
CC(C)[C@@]1(C(=O)[O-])C[C@@H]1C(=O)NCC1([NH+](C)C)CC2=CC=CC=C2C1	REAL300004440758	0	53	0.0	-78.17	395.19	10.83	-67.34
CC1=CC=C(C(=O)[O-])C=C1C(=O)NCC1([NH+](C)C)CC2=CC=CC=C2C1	REAL300004440759	0	50	0.0	-66.58	375.65	10.75	-55.83
C[NH+](C)C1(CNC(=O)C2CC(C)(C(=O)[O-])C2)CC2=CC=CC=C2C1	REAL300004440760	0	50	0.0	-69.50	363.99	8.97	-60.53
C[NH+](C)C1(CNC(=O)C2=C(C(=O)[O-])SC=C2)CC2=CC=CC=C2C1	REAL300004440761	0	44	0.0	-70.40	349.69	9.88	-60.52
C[NH+](C)C1(CNC(=O)C2=CC(C(=O)[O-])=NN2)CC2=CC=CC=C2C1	REAL300004440762	0	44	0.0	-78.23	343.26	6.51	-71.72
CC1=C(C(=O)[O-])C=NC=C1C(=O)NCC1([NH+](C)C)CC2=CC=CC=C2C1	REAL300004440763	0	49	0.0	-74.86	365.11	8.45	-66.41
CCCC(C(=O)[O-])C(=O)NCC1([NH+](C)C)CC2=CC=CC=C2C1	REAL300004440764	0	49	0.0	-41.76	360.78	8.93	-32.83
CC1=CC(C(=O)[O-])=CC=C1C(=O)NCC1([NH+](C)C)CC2=CC=CC=C2C1	REAL300004440765	0	50	0.0	-74.93	375.86	10.38	-64.55
C[NH+](C)C1(CNC(=O)C2=CC=C(C(=O)[O-])C=C2Cl)CC2=CC=CC=C2C1	REAL300004440766	0	47	0.0	-72.94	371.90	10.59	-62.35
C[NH+](C)C1(CNC(=O)C2CC3(CC(C(=O)[O-])C3)C2)CC2=CC=CC=C2C1	REAL300004440767	0	54	0.0	-82.01	402.44	10.86	-71.15
COC1=CC(C(=O)[O-])=NC(C(=O)NCC2([NH+](C)C)CC3=CC=CC=C3C2)=C1	REAL300004440768	0	50	0.0	-52.47	387.58	7.26	-45.21
CN1C(C(=O)[O-])=CC=C1C(=O)NCC1([NH+](C)C)CC2=CC=CC=C2C1	REAL300004440769	0	48	0.0	-74.36	362.69	8.88	-65.48
C[NH+](C)C1(CNC(=O)C2(C(=O)[O-])CC=CC2)CC2=CC=CC=C2C1	REAL300004440770	0	48	0.0	-65.32	358.12	9.48	-55.84
C[NH+](C)C1(CNC(=O)C2=CC=C(CCC(=O)[O-])C=C2)CC2=CC=CC=C2C1	REAL300004440771	0	53	0.0	-74.02	403.53	11.28	-62.74
CC1=NNC(C(=O)NCC2([NH+](C)C)CC3=CC=CC=C3C2)=C1C(=O)[O-]	REAL300004440772	0	47	0.0	-71.79	354.98	7.90	-63.89
C[NH+](C)C1(CNC(=O)CC2(CC(=O)[O-])CC2)CC2=CC=CC=C2C1	REAL300004440773	0	50	0.0	-62.68	371.78	9.80	-52.88
C[NH+](C)C1(CNC(=O)C2CC3(C2)C(C(=O)[O-])C3(F)F)CC2=CC=CC=C2C1	REAL300004440774	0	51	0.0	-75.37	395.68	10.45	-64.92
C[NH+](C)C1(CNC(=O)C2=CSC(C(=O)[O-])=N2)CC2=CC=CC=C2C1	REAL300004440775	0	43	0.0	-69.72	351.31	7.07	-62.65
COC(C(=O)[O-])C(=O)NCC1([NH+](C)C)CC2=CC=CC=C2C1	REAL300004440776	0	44	0.0	-56.08	335.70	7.36	-48.72
C[NH+](C)C1(CNC(=O)[C@@]2(C)C[C@H]2C(=O)[O-])CC2=CC=CC=C2C1	REAL300004440777	0	47	0.0	-86.03	351.06	9.93	-76.10
CC1=C(C(=O)NCC2([NH+](C)C)CC3=CC=CC=C3C2)C=C(C(=O)[O-])S1	REAL300004440778	0	47	0.0	-74.02	370.91	9.77	-64.25
CC1=C(C(=O)[O-])C=CC(F)=C1C(=O)NCC1([NH+](C)C)CC2=CC=CC=C2C1	REAL300004440779	0	50	0.0	-73.17	389.54	10.34	-62.83
C[NH+](C)C1(CNC(=O)C2=CC3=C(C(=O)[O-])C=CC=C3S2)CC2=CC=CC=C2C1	REAL300004440780	0	50	0.0	-80.39	394.90	10.96	-69.43
C[NH+](C)C1(CNC(=O)CCC2=CC=CN=C2C(=O)[O-])CC2=CC=CC=C2C1	REAL300004440781	0	52	0.0	-67.92	393.31	9.14	-58.78
C[NH+](C)C1(CNC(=O)C23CC(C(=O)[O-])(C2)CO3)CC2=CC=CC=C2C1	REAL300004440782	0	49	0.0	-65.74	369.52	7.23	-58.51
C[NH+](C)C1(CNC(=O)/C=C/C2=CC=C(C(=O)[O-])C=C2)CC2=CC=CC=C2C1	REAL300004440783	0	51	0.0	-78.79	393.92	11.28	-67.51
CC1CC1(C(=O)[O-])C(=O)NCC1([NH+](C)C)CC2=CC=CC=C2C1	REAL300004440784	0	47	0.0	-46.07	346.23	8.95	-37.12
C[NH+](C)C1(CNC(=O)C2(C(=O)[O-])CC3(CCC3)C2)CC2=CC=CC=C2C1	REAL300004440785	0	54	0.0	-39.51	390.65	10.39	-29.12
CN1N=CC(C(=O)[O-])=C1C(=O)NCC1([NH+](C)C)CC2=CC=CC=C2C1	REAL300004440786	0	47	0.0	-75.94	352.94	8.79	-67.15
C[NH+](C)C1(CNC(=O)C2=CC3=C(N2)C(C(=O)[O-])=CS3)CC2=CC=CC=C2C1	REAL300004440787	0	48	0.0	-75.58	386.82	8.95	-66.63
C[NH+](C)C1(CNC(=O)C2=CC3=C(C=C(C(=O)[O-])S3)N2)CC2=CC=CC=C2C1	REAL300004440788	0	48	0.0	-77.14	384.78	9.24	-67.90
C[NH+](C)C1(CNC(=O)C2=CC3=C(N2)C(C(=O)[O-])=CO3)CC2=CC=CC=C2C1	REAL300004440789	0	48	0.0	-76.89	378.17	8.09	-68.80
CC1=C(C(=O)[O-])C=CC=C1C(=O)NCC1([NH+](C)C)CC2=CC=CC=C2C1	REAL300004440790	0	50	0.0	-82.21	369.60	10.23	-71.98
C[NH+](C)C1(CNC(=O)C=CC2=CC=C(C(=O)[O-])N=C2)CC2=CC=CC=C2C1	REAL300004440791	0	50	0.0	-80.65	389.97	9.07	-71.58
C=C1CCC1(C(=O)[O-])C(=O)NCC1([NH+](C)C)CC2=CC=CC=C2C1	REAL300004440792	0	48	0.0	-42.01	360.15	9.18	-32.83
C[NH+](C)C1(CNC(=O)C2=CC(C(=O)[O-])=CS2)CC2=CC=CC=C2C1	REAL300004440793	0	44	0.0	-76.52	352.64	9.10	-67.42
C[NH+](C)C1(CNC(=O)[C@@H]2[C@H]3CC[C@H](O3)[C@@H]2C(=O)[O-])CC2=CC=CC=C2C1	REAL300004440794	0	52	0.0	-66.53	381.82	8.27	-58.26
C[NH+](C)C1(CNC(=O)C2=CC=CC3=C(C(=O)[O-])C=CC=C23)CC2=CC=CC=C2C1	REAL300004440795	0	53	0.0	-80.86	395.60	12.13	-68.73
CC(C)[C@]1(C(=O)NCC2([NH+](C)C)CC3=CC=CC=C3C2)C[C@H]1C(=O)[O-]	REAL300004440796	0	53	0.0	-55.96	383.24	10.34	-45.62
CC1=CC(C(=O)[O-])=CC=C1CC(=O)NCC1([NH+](C)C)CC2=CC=CC=C2C1	REAL300004440797	0	53	0.0	-89.53	401.32	10.84	-78.69
C[NH+](C)C1(CNC(=O)CC2=CC(C(=O)[O-])=CS2)CC2=CC=CC=C2C1	REAL300004440798	0	47	0.0	-81.36	375.89	9.48	-71.88
C[NH+](C)C1(CNC(=O)CC2=CC=C(C(=O)[O-])C(F)=C2)CC2=CC=CC=C2C1	REAL300004440799	0	50	0.0	-86.14	388.61	10.79	-75.35
C[NH+](C)C1(CNC(=O)[C@H]2[C@@H](C(=O)[O-])C2(C)C)CC2=CC=CC=C2C1	REAL300004440800	0	50	0.0	-56.78	365.02	9.97	-46.81
C[NH+](C)C1(CNC(=O)C2=C3CCCCC3=C(C(=O)[O-])S2)CC2=CC=CC=C2C1	REAL300004440801	0	54	0.0	-70.18	408.42	11.62	-58.56
C[NH+](C)C1(CNC(=O)C23CCC(C(=O)[O-])(CC2)CC3)CC2=CC=CC=C2C1	REAL300004440802	0	57	0.0	-76.86	402.95	10.99	-65.87
CN(CC[NH+]1CCN(C2=CC=CC=C2)CC1)C(=O)C1=CC=C(C(=O)[O-])C=C1	REAL300004440803	1	52	0.0	-77.61	397.63	9.97	-67.64
CN(CC[NH+]1CCN(C2=CC=CC=C2)CC1)C(=O)C1=CC=CC(OCC(=O)[O-])=C1	REAL300004440804	1	56	0.0	-78.07	430.54	10.27	-67.80
CN(CC[NH+]1CCN(C2=CC=CC=C2)CC1)C(=O)C1=CC=CC(C(=O)[O-])=C1	REAL300004440805	1	52	0.0	-83.09	397.64	9.96	-73.13
CN(CC[NH+]1CCN(C2=CC=CC=C2)CC1)C(=O)C1=CC=C(C(=O)[O-])S1	REAL300004440806	1	49	0.0	-74.25	390.57	9.01	-65.24
CN(CC[NH+]1CCN(C2=CC=CC=C2)CC1)C(=O)C1=CC=CC(C(=O)[O-])=N1	REAL300004440807	1	51	0.0	-65.47	397.14	9.21	-56.26
CN(CC[NH+]1CCN(C2=CC=CC=C2)CC1)C(=O)CCC1=CC=C(C(=O)[O-])C=C1	REAL300004440808	1	58	0.0	-80.47	447.59	11.87	-68.60
CN(CC[NH+]1CCN(C2=CC=CC=C2)CC1)C(=O)C1=CC=NC(C(=O)[O-])=C1	REAL300004440809	1	51	0.0	-86.31	393.63	8.23	-78.08
CN(CC[NH+]1CCN(C2=CC=CC=C2)CC1)C(=O)C=CC1=CC=C(C(=O)[O-])C=C1	REAL300004440810	1	56	0.0	-79.99	435.22	11.56	-68.43
CN(CC[NH+]1CCN(C2=CC=CC=C2)CC1)C(=O)C1=CC=C(C(=O)[O-])O1	REAL300004440811	1	49	0.0	-67.04	385.22	8.83	-58.21
CN(CC[NH+]1CCN(C2=CC=CC=C2)CC1)C(=O)CCC1=CC=CC=C1C(=O)[O-]	REAL300004440812	1	58	0.0	-71.88	438.68	11.60	-60.28
CN(CC[NH+]1CCN(C2=CC=CC=C2)CC1)C(=O)CC1=CC=CC(C(=O)[O-])=C1	REAL300004440813	1	55	0.0	-78.69	426.20	11.05	-67.64
CN(CC[NH+]1CCN(C2=CC=CC=C2)CC1)C(=O)C1(C(=O)[O-])CC1	REAL300004440814	1	49	0.0	-67.77	376.77	8.60	-59.17
CN(CC[NH+]1CCN(C2=CC=CC=C2)CC1)C(=O)C1(C(=O)[O-])CC1	REAL300004440815	1	49	0.0	-67.77	376.77	8.60	-59.17
CN(CC[NH+]1CCN(C2=CC=CC=C2)CC1)C(=O)C1CCCC(C(=O)[O-])C1	REAL300004440816	1	58	0.0	-80.41	417.15	10.23	-70.18
CN(CC[NH+]1CCN(C2=CC=CC=C2)CC1)C(=O)C1=CC=C(C(=O)[O-])N=C1	REAL300004440817	1	51	0.0	-78.61	393.48	8.12	-70.49
CN(CC[NH+]1CCN(C2=CC=CC=C2)CC1)C(=O)C1=CC=C(C(=O)[O-])C=N1	REAL300004440818	1	51	0.0	-68.08	396.03	9.27	-58.81
CN(CC[NH+]1CCN(C2=CC=CC=C2)CC1)C(=O)CC(C)(C)CC(=O)[O-]	REAL300004440819	1	57	0.0	-73.08	409.91	9.76	-63.32
CN(CC[NH+]1CCN(C2=CC=CC=C2)CC1)C(=O)C1=CC=C(C(=O)[O-])C=C1F	REAL300004440820	1	52	0.0	-76.51	402.39	10.05	-66.46
CN(CC[NH+]1CCN(C2=CC=CC=C2)CC1)C(=O)C1=CN=C(C(=O)[O-])C=N1	REAL300004440821	1	50	0.0	-71.44	392.00	7.36	-64.08
CN(CC[NH+]1CCN(C2=CC=CC=C2)CC1)C(=O)[C@H]1CC[C@H](C(=O)[O-])CC1	REAL300004440822	1	58	0.0	-75.56	421.41	10.29	-65.27
CN(CC[NH+]1CCN(C2=CC=CC=C2)CC1)C(=O)C1CCC(C(=O)[O-])CC1	REAL300004440823	1	58	0.0	-76.40	416.34	10.24	-66.16
CN(CC[NH+]1CCN(C2=CC=CC=C2)CC1)C(=O)CC1=CC=C(C(=O)[O-])C=C1	REAL300004440824	1	55	0.0	-84.19	426.20	11.06	-73.13
CN(CC[NH+]1CCN(C2=CC=CC=C2)CC1)C(=O)CN1C=C(C(=O)[O-])N=N1	REAL300004440825	1	51	0.0	-85.26	403.35	7.00	-78.26
CC1=NC(C(=O)N(C)CC[NH+]2CCN(C3=CC=CC=C3)CC2)=CC=C1C(=O)[O-]	REAL300004440826	1	54	0.0	-68.39	412.22	9.68	-58.71
CN(CC[NH+]1CCN(C2=CC=CC=C2)CC1)C(=O)C1=CC=C(C(=O)[O-])C=C1	REAL300004440827	1	52	0.0	-77.61	397.63	9.97	-67.64
CN(CC[NH+]1CCN(C2=CC=CC=C2)CC1)C(=O)[C@H]1CC[C@@H](C(=O)[O-])C1	REAL300004440828	1	55	0.0	-79.72	405.19	9.76	-69.96
CN(CC[NH+]1CCN(C2=CC=CC=C2)CC1)C(=O)C1=CC=CC(CC(=O)[O-])=C1	REAL300004440829	1	55	0.0	-75.07	419.82	10.75	-64.32
CN(CC[NH+]1CCN(C2=CC=CC=C2)CC1)C(=O)C1=C(CC(=O)[O-])OC=C1	REAL300004440830	1	52	0.0	-75.03	398.82	8.98	-66.05
CC1=COC(CC(=O)[O-])=C1C(=O)N(C)CC[NH+]1CCN(C2=CC=CC=C2)CC1	REAL300004440831	1	55	0.0	-52.07	425.18	9.72	-42.35
CN(CC[NH+]1CCN(C2=CC=CC=C2)CC1)C(=O)C1=CC(C(=O)[O-])=CC=N1	REAL300004440832	1	51	0.0	-72.56	396.22	9.29	-63.27
CN(CC[NH+]1CCN(C2=CC=CC=C2)CC1)C(=O)C12CC(C(=O)[O-])(C1)C2	REAL300004440833	1	53	0.0	-75.20	399.17	9.66	-65.54
CN(CC[NH+]1CCN(C2=CC=CC=C2)CC1)C(=O)C1(C(=O)[O-])CCC1	REAL300004440834	1	52	0.0	-58.48	381.08	8.92	-49.56
CN(CC[NH+]1CCN(C2=CC=CC=C2)CC1)C(=O)C(C)(C)C(=O)[O-]	REAL300004440835	1	51	0.0	-74.81	371.53	9.03	-65.78
CN(CC[NH+]1CCN(C2=CC=CC=C2)CC1)C(=O)CC1CCC(C(=O)[O-])CC1	REAL300004440836	1	61	0.0	-79.39	446.06	11.32	-68.07
CN(CC[NH+]1CCN(C2=CC=CC=C2)CC1)C(=O)C12CCC(C(=O)[O-])(CC1)C2	REAL300004440837	1	59	0.0	-82.32	426.73	10.42	-71.90
CN(CC[NH+]1CCN(C2=CC=CC=C2)CC1)C(=O)C12CCC(C(=O)[O-])(CC1)CC2	REAL300004440838	1	62	0.0	-79.45	435.91	10.72	-68.73
CN(CC[NH+]1CCN(C2=CC=CC=C2)CC1)C(=O)CC(C)(C)CC(=O)[O-]	REAL300004440839	1	57	0.0	-73.08	409.91	9.76	-63.32
CN(CC[NH+]1CCN(C2=CC=CC=C2)CC1)C(=O)CCCC(=O)[O-]	REAL300004440840	1	51	0.0	-75.10	387.56	8.92	-66.18
CC(CC(=O)[O-])CC(=O)N(C)CC[NH+]1CCN(C2=CC=CC=C2)CC1	REAL300004440841	1	54	0.0	-74.07	400.16	9.38	-64.69
CN(CC[NH+]1CCN(C2=CC=CC=C2)CC1)C(=O)C1=NOC(C(=O)[O-])=C1	REAL300004440842	1	48	0.0	-66.26	379.65	8.23	-58.03
CN(CC[NH+]1CCN(C2=CC=CC=C2)CC1)C(=O)C1(C(=O)[O-])CCCC1	REAL300004440843	1	55	0.0	-61.84	396.96	9.52	-52.32
CC1=C(C(=O)N(C)CC[NH+]2CCN(C3=CC=CC=C3)CC2)C=C(C(=O)[O-])O1	REAL300004440844	1	52	0.0	-71.86	399.57	9.22	-62.64
CC1=C(C(=O)[O-])OC(C(=O)N(C)CC[NH+]2CCN(C3=CC=CC=C3)CC2)=C1	REAL300004440845	1	52	0.0	-67.24	403.14	9.40	-57.84
CN(CC[NH+]1CCN(C2=CC=CC=C2)CC1)C(=O)CN1C=C(C(=O)[O-])C=N1	REAL300004440846	1	52	0.0	-81.24	408.28	8.48	-72.76
CN(CC[NH+]1CCN(C2=CC=CC=C2)CC1)C(=O)C1=CC=C(C=CC(=O)[O-])O1	REAL300004440847	1	53	0.0	-70.85	418.40	9.98	-60.87
CN(CC[NH+]1CCN(C2=CC=CC=C2)CC1)C(=O)C1(C(=O)[O-])CC2(CCC2)C1	REAL300004440848	1	59	0.0	-50.89	425.17	10.63	-40.26
CN(CC[NH+]1CCN(C2=CC=CC=C2)CC1)C(=O)C1=CC=C(OCC(=O)[O-])C=C1	REAL300004440849	1	56	0.0	-76.67	428.64	10.27	-66.40
CN(CC[NH+]1CCN(C2=CC=CC=C2)CC1)C(=O)CCSCC(=O)[O-]	REAL300004440850	1	52	0.0	-72.83	410.59	9.51	-63.32
CN(CC[NH+]1CCN(C2=CC=CC=C2)CC1)C(=O)C1=CC=C(C(=O)[O-])C=N1	REAL300004440851	1	51	0.0	-68.08	396.03	9.27	-58.81
CN(CC[NH+]1CCN(C2=CC=CC=C2)CC1)C(=O)COCC(=O)[O-]	REAL300004440852	1	49	0.0	-77.08	379.69	8.20	-68.88
CN(CC[NH+]1CCN(C2=CC=CC=C2)CC1)C(=O)C1=CC(C(=O)[O-])=NN1C	REAL300004440853	1	52	0.0	-77.47	398.98	7.73	-69.74
C[C@@H]1C[C@H](C(=O)N(C)CC[NH+]2CCN(C3=CC=CC=C3)CC2)O[C@H]1C(=O)[O-]	REAL300004440854	1	56	0.0	-78.65	420.01	9.75	-68.90
CN(CC[NH+]1CCN(C2=CC=CC=C2)CC1)C(=O)C(C)(C)CCC(=O)[O-]	REAL300004440855	1	57	0.0	-77.78	410.54	9.39	-68.39
CN(CC[NH+]1CCN(C2=CC=CC=C2)CC1)C(=O)C1=CC=C(CC(=O)[O-])C=C1	REAL300004440856	1	55	0.0	-72.13	419.81	10.76	-61.37
CN(CC[NH+]1CCN(C2=CC=CC=C2)CC1)C(=O)C1=CC=C(C=CC(=O)[O-])C=C1	REAL300004440857	1	56	0.0	-78.84	429.73	11.28	-67.56
CN(CC[NH+]1CCN(C2=CC=CC=C2)CC1)C(=O)C=CC1=CC(C(=O)[O-])=CO1	REAL300004440858	1	53	0.0	-75.91	419.74	9.80	-66.11
CN(CC[NH+]1CCN(C2=CC=CC=C2)CC1)C(=O)C1=CC=CC=C1CCC(=O)[O-]	REAL300004440859	1	58	0.0	-67.79	438.33	11.52	-56.27
CN(CC[NH+]1CCN(C2=CC=CC=C2)CC1)C(=O)C=CC1=CC=C(C(=O)[O-])O1	REAL300004440860	1	53	0.0	-73.17	421.31	10.17	-63.00
CN(CC[NH+]1CCN(C2=CC=CC=C2)CC1)C(=O)[C@H]1CC[C@@H](C(=O)[O-])C1	REAL300004440861	1	55	0.0	-79.72	405.19	9.76	-69.96
CC1=CC=C(C(=O)N(C)CC[NH+]2CCN(C3=CC=CC=C3)CC2)C=C1C(=O)[O-]	REAL300004440862	1	55	0.0	-80.99	413.79	10.50	-70.49
CN(CC[NH+]1CCN(C2=CC=CC=C2)CC1)C(=O)C1=CN=CC(C(=O)[O-])=C1	REAL300004440863	1	51	0.0	-76.85	392.80	8.11	-68.74
CC1=NC=C(C(=O)[O-])C=C1C(=O)N(C)CC[NH+]1CCN(C2=CC=CC=C2)CC1	REAL300004440864	1	54	0.0	-69.29	413.50	8.83	-60.46
CN(CC[NH+]1CCN(C2=CC=CC=C2)CC1)C(=O)CN1C=CC(C(=O)[O-])=N1	REAL300004440865	1	52	0.0	-91.42	407.61	8.50	-82.92
CN(CC[NH+]1CCN(C2=CC=CC=C2)CC1)C(=O)CCCN1C=CC(C(=O)[O-])=N1	REAL300004440866	1	58	0.0	-91.93	450.71	9.87	-82.06
CN(CC[NH+]1CCN(C2=CC=CC=C2)CC1)C(=O)[C@H]1CC[C@H]1C(=O)[O-]	REAL300004440867	1	52	0.0	-60.33	387.19	9.11	-51.22
CN(CC[NH+]1CCN(C2=CC=CC=C2)CC1)C(=O)[C@H]1CC[C@@H](CCC(=O)[O-])O1	REAL300004440868	1	59	0.0	-81.56	442.06	10.15	-71.41
CN(CC[NH+]1CCN(C2=CC=CC=C2)CC1)C(=O)CC[C@@H]1C[C@H](C(=O)[O-])CO1	REAL300004440869	1	59	0.0	-72.82	444.06	9.16	-63.66
CN(CC[NH+]1CCN(C2=CC=CC=C2)CC1)C(=O)[C@H]1CC[C@H]1C(=O)[O-]	REAL300004440870	1	52	0.0	-60.33	387.19	9.11	-51.22
CN(CC[NH+]1CCN(C2=CC=CC=C2)CC1)C(=O)[C@H]1C[C@H]1C(=O)[O-]	REAL300004440871	1	49	0.0	-64.39	376.37	8.78	-55.61
CC1=C(C(=O)N(C)CC[NH+]2CCN(C3=CC=CC=C3)CC2)OC(C(=O)[O-])=C1	REAL300004440872	1	52	0.0	-67.58	402.95	9.50	-58.08
CN(CC[NH+]1CCN(C2=CC=CC=C2)CC1)C(=O)[C@@H]1C2C=CC(CC2)[C@@H]1C(=O)[O-]	REAL300004440873	1	60	0.0	-59.37	429.87	11.50	-47.87
CCC(C(=O)[O-])C(=O)N(C)CC[NH+]1CCN(C2=CC=CC=C2)CC1	REAL300004440874	1	51	0.0	-53.91	378.60	8.47	-45.44
CC(C)C(C(=O)[O-])C(=O)N(C)CC[NH+]1CCN(C2=CC=CC=C2)CC1	REAL300004440875	1	54	0.0	-61.66	402.91	9.10	-52.56
CN(CC[NH+]1CCN(C2=CC=CC=C2)CC1)C(=O)[C@H]1CCCC[C@H]1C(=O)[O-]	REAL300004440876	1	58	0.0	-66.52	409.99	10.82	-55.70
CN(CCN1CCN(C2=CC=CC=C2)CC1)C(=O)C[N@@H+]1CCCC(C(=O)[O-])C1	REAL300004440877	0	60	0.0	-49.45	434.24	8.28	-41.17
CN(CCN1CCN(C2=CC=CC=C2)CC1)C(=O)C[N@H+]1CCCC(C(=O)[O-])C1	REAL300004440877	1	60	0.0	-45.56	433.36	7.83	-37.73
CN(CC[NH+]1CCN(C2=CC=CC=C2)CC1)C(=O)[C@@H]1C[C@H]1C(=O)[O-]	REAL300004440878	1	49	0.0	-69.50	377.53	8.86	-60.64
CN(CC[NH+]1CCN(C2=CC=CC=C2)CC1)C(=O)C1CC2(CC2C(=O)[O-])C1	REAL300004440879	1	56	0.0	-76.82	421.04	10.63	-66.19
CN(CC[NH+]1CCN(C2=CC=CC=C2)CC1)C(=O)[C@H]1C[C@@H](C(=O)[O-])C1	REAL300004440880	1	52	0.0	-75.99	393.23	9.36	-66.63
CC(C)[C@@]1(C(=O)[O-])C[C@@H]1C(=O)N(C)CC[NH+]1CCN(C2=CC=CC=C2)CC1	REAL300004440881	1	58	0.0	-71.72	431.17	11.24	-60.48
CC1=CC=C(C(=O)[O-])C=C1C(=O)N(C)CC[NH+]1CCN(C2=CC=CC=C2)CC1	REAL300004440882	1	55	0.0	-71.46	418.62	10.66	-60.80
CN(CC[NH+]1CCN(C2=CC=CC=C2)CC1)C(=O)C1CC(C)(C(=O)[O-])C1	REAL300004440883	1	55	0.0	-69.49	408.62	9.66	-59.83
CN(CC[NH+]1CCN(C2=CC=CC=C2)CC1)C(=O)C1=C(C(=O)[O-])SC=C1	REAL300004440884	1	49	0.0	-69.79	388.82	9.99	-59.80
CN(CC[NH+]1CCN(C2=CC=CC=C2)CC1)C(=O)C1=CC(C(=O)[O-])=NN1	REAL300004440885	1	49	0.0	-83.10	380.04	6.83	-76.27
CC1=C(C(=O)[O-])C=NC=C1C(=O)N(C)CC[NH+]1CCN(C2=CC=CC=C2)CC1	REAL300004440886	1	54	0.0	-73.68	408.60	8.75	-64.93
CCCC(C(=O)[O-])C(=O)N(C)CC[NH+]1CCN(C2=CC=CC=C2)CC1	REAL300004440887	1	54	0.0	-53.99	400.10	9.23	-44.76
CC1=CC(C(=O)[O-])=CC=C1C(=O)N(C)CC[NH+]1CCN(C2=CC=CC=C2)CC1	REAL300004440888	1	55	0.0	-77.51	418.72	10.68	-66.83
CN(CC[NH+]1CCN(C2=CC=CC=C2)CC1)C(=O)C1CC2(CC(C(=O)[O-])C2)C1	REAL300004440889	1	59	0.0	-77.32	442.07	11.22	-66.10
COC1=CC(C(=O)[O-])=NC(C(=O)N(C)CC[NH+]2CCN(C3=CC=CC=C3)CC2)=C1	REAL300004440890	1	55	0.0	-63.69	426.87	8.52	-55.17
CN(CC[NH+]1CCN(C2=CC=CC=C2)CC1)C(=O)C1=CC=C(C(=O)[O-])N1C	REAL300004440891	1	53	0.0	-76.65	399.40	9.26	-67.39
CN(CC[NH+]1CCN(C2=CC=CC=C2)CC1)C(=O)C1(C(=O)[O-])CC=CC1	REAL300004440892	1	53	0.0	-53.83	388.59	9.38	-44.45
CN(CC[NH+]1CCN(C2=CC=CC=C2)CC1)C(=O)C1=CC=C(CCC(=O)[O-])C=C1	REAL300004440893	1	58	0.0	-75.59	441.21	11.57	-64.02
CC1=NNC(C(=O)N(C)CC[NH+]2CCN(C3=CC=CC=C3)CC2)=C1C(=O)[O-]	REAL300004440894	1	52	0.0	-65.49	403.73	6.93	-58.56
CN(CC[NH+]1CCN(C2=CC=CC=C2)CC1)C(=O)CC1(CC(=O)[O-])CC1	REAL300004440895	1	55	0.0	-68.10	413.18	10.13	-57.97
CN(CC[NH+]1CCN(C2=CC=CC=C2)CC1)C(=O)C1=CSC(C(=O)[O-])=N1	REAL300004440896	1	48	0.0	-62.30	388.35	8.11	-54.19
COC(C(=O)[O-])C(=O)N(C)CC[NH+]1CCN(C2=CC=CC=C2)CC1	REAL300004440897	1	49	0.0	-61.29	371.76	7.72	-53.57
CN(CC[NH+]1CCN(C2=CC=CC=C2)CC1)C(=O)[C@@]1(C)C[C@H]1C(=O)[O-]	REAL300004440898	1	52	0.0	-62.30	390.76	8.93	-53.37
CC1=C(C(=O)N(C)CC[NH+]2CCN(C3=CC=CC=C3)CC2)C=C(C(=O)[O-])S1	REAL300004440899	1	52	0.0	-68.73	410.06	9.88	-58.85
CC1=C(C(=O)[O-])C=CC(F)=C1C(=O)N(C)CC[NH+]1CCN(C2=CC=CC=C2)CC1	REAL300004440900	1	55	0.0	-66.29	425.70	10.62	-55.67
CN(CC[NH+]1CCN(C2=CC=CC=C2)CC1)C(=O)CCC1=CC=CN=C1C(=O)[O-]	REAL300004440901	1	57	0.0	-70.56	435.10	9.84	-60.72
CN(CC[NH+]1CCN(C2=CC=CC=C2)CC1)C(=O)C12CC(C(=O)[O-])(C1)CO2	REAL300004440902	1	54	0.0	-70.22	409.20	8.26	-61.96
CC(C(=O)[O-])C(=O)N(C)CC[NH+]1CCN(C2=CC=CC=C2)CC1	REAL300004440903	1	48	0.0	-72.70	356.93	8.69	-64.01
CN(CC[NH+]1CCN(C2=CC=CC=C2)CC1)C(=O)/C=C/C1=CC=C(C(=O)[O-])C=C1	REAL300004440904	1	56	0.0	-79.97	435.22	11.56	-68.41
CC1CC1(C(=O)[O-])C(=O)N(C)CC[NH+]1CCN(C2=CC=CC=C2)CC1	REAL300004440905	1	52	0.0	-53.34	389.63	9.16	-44.18
CN(CC[NH+]1CCN(C2=CC=CC=C2)CC1)C(=O)C1(C(=O)[O-])CC2(CCC2)C1	REAL300004440906	1	59	0.0	-50.89	425.17	10.63	-40.26
CN(CC[NH+]1CCN(C2=CC=CC=C2)CC1)C(=O)C1=C(C(=O)[O-])C=NN1C	REAL300004440907	1	52	0.0	-74.08	408.51	7.79	-66.29
CN(CC[NH+]1CCN(C2=CC=CC=C2)CC1)C(=O)C1=CC2=C(N1)C(C(=O)[O-])=CO2	REAL300004440908	1	53	0.0	-71.71	413.18	8.73	-62.98
CC1=C(C(=O)[O-])C=CC=C1C(=O)N(C)CC[NH+]1CCN(C2=CC=CC=C2)CC1	REAL300004440909	1	55	0.0	-76.68	413.53	10.51	-66.17
CN(CC[NH+]1CCN(C2=CC=CC=C2)CC1)C(=O)C=CC1=CC=C(C(=O)[O-])N=C1	REAL300004440910	1	55	0.0	-81.68	431.00	9.78	-71.90
C=C1CCC1(C(=O)[O-])C(=O)N(C)CC[NH+]1CCN(C2=CC=CC=C2)CC1	REAL300004440911	1	53	0.0	-60.54	393.95	9.27	-51.27
CN(CC[NH+]1CCN(C2=CC=CC=C2)CC1)C(=O)C1=CC(C(=O)[O-])=CS1	REAL300004440912	1	49	0.0	-84.20	389.80	8.90	-75.30
CN(CC[NH+]1CCN(C2=CC=CC=C2)CC1)C(=O)[C@@H]1[C@H]2CC[C@H](O2)[C@@H]1C(=O)[O-]	REAL300004440913	1	57	0.0	-65.38	419.65	8.57	-56.81
CC(C)[C@]1(C(=O)N(C)CC[NH+]2CCN(C3=CC=CC=C3)CC2)C[C@H]1C(=O)[O-]	REAL300004440914	1	58	0.0	-53.14	423.68	9.95	-43.19
CC1=CC(C(=O)[O-])=CC=C1CC(=O)N(C)CC[NH+]1CCN(C2=CC=CC=C2)CC1	REAL300004440915	1	58	0.0	-86.13	442.64	11.53	-74.60
CN(CC[NH+]1CCN(C2=CC=CC=C2)CC1)C(=O)CC1=CC(C(=O)[O-])=CS1	REAL300004440916	1	52	0.0	-82.52	417.48	10.19	-72.33
CN(CC[NH+]1CCN(C2=CC=CC=C2)CC1)C(=O)CC1=CC=C(C(=O)[O-])C(F)=C1	REAL300004440917	1	55	0.0	-87.57	430.74	11.10	-76.47
CN(CC[NH+]1CCN(C2=CC=CC=C2)CC1)C(=O)[C@H]1[C@@H](C(=O)[O-])C1(C)C	REAL300004440918	1	55	0.0	-67.20	407.83	9.89	-57.31
CN(CC[NH+]1CCN(C2=CC=CC=C2)CC1)C(=O)C12CCC(C(=O)[O-])(CC1)CC2	REAL300004440919	1	62	0.0	-79.45	435.91	10.72	-68.73
O=C([O-])C1=CC=C(C(=O)N2CCCC([NH+]3CCCC3)CC2)C=C1	REAL300004440920	0	47	0.0	-70.51	345.80	10.04	-60.47
O=C([O-])COC1=CC=CC(C(=O)N2CCCC([NH+]3CCCC3)CC2)=C1	REAL300004440921	0	51	0.0	-66.43	375.98	10.29	-56.14
O=C([O-])C1=CC=CC(C(=O)N2CCCC([NH+]3CCCC3)CC2)=C1	REAL300004440922	0	47	0.0	-77.16	344.94	10.00	-67.16
O=C([O-])C1=CC=C(C(=O)N2CCCC([NH+]3CCCC3)CC2)S1	REAL300004440923	0	44	0.0	-66.57	331.82	8.91	-57.66
O=C([O-])C1=CC=CC(C(=O)N2CCCC([NH+]3CCCC3)CC2)=N1	REAL300004440924	0	46	0.0	-47.04	337.57	9.46	-37.58
CC(SC1=CC=CC=C1C(=O)N1CCCC([NH+]2CCCC2)CC1)C(=O)[O-]	REAL300004440925	0	54	0.0	-89.59	394.46	11.72	-77.87
CCOC1=CC(C(=O)N2CCCC([NH+]3CCCC3)CC2)=CC=C1OCC(=O)[O-]	REAL300004440926	0	58	0.0	-80.50	421.62	10.86	-69.64
O=C([O-])C1=CC=C(CCC(=O)N2CCCC([NH+]3CCCC3)CC2)C=C1	REAL300004440927	0	53	0.0	-75.62	392.94	11.93	-63.69
O=C([O-])C1=CC(C(=O)N2CCCC([NH+]3CCCC3)CC2)=CC=N1	REAL300004440928	0	46	0.0	-90.92	335.55	8.12	-82.80
O=C([O-])C1=CC=C(C=CC(=O)N2CCCC([NH+]3CCCC3)CC2)C=C1	REAL300004440929	0	51	0.0	-77.48	379.91	11.58	-65.90
O=C([O-])C1=CC(C(=O)N2CCCC([NH+]3CCCC3)CC2)=CC([N+](=O)[O-])=C1	REAL300004440930	0	49	0.0	-78.43	367.69	10.57	-67.86
O=C([O-])C1=CC(C(=O)N2CCCC([NH+]3CCCC3)CC2)=CC([N+](=O)[O-])=C1	REAL300004440931	0	49	0.0	-78.43	367.69	10.57	-67.86
CC1=C(C(=O)[O-])C=NN1C1=CC=C(C(=O)N2CCCC([NH+]3CCCC3)CC2)C=C1	REAL300004440932	0	57	0.0	-75.14	420.80	11.60	-63.54
O=C([O-])C1=NN(C2=CC=CC=C2)C(C(=O)N2CCCC([NH+]3CCCC3)CC2)=C1	REAL300004440933	0	54	0.0	-76.90	401.48	11.04	-65.86
O=C([O-])C1=CC=C(C(=O)N2CCCC([NH+]3CCCC3)CC2)O1	REAL300004440934	0	44	0.0	-53.30	328.28	8.86	-44.44
O=C([O-])C1=CC=CC=C1CCC(=O)N1CCCC([NH+]2CCCC2)CC1	REAL300004440935	0	53	0.0	-72.85	384.02	11.65	-61.20
CC1=CC(C(=O)N2CCCC([NH+]3CCCC3)CC2)=CC(C)=C1OCC(=O)[O-]	REAL300004440936	0	57	0.0	-72.54	420.90	11.88	-60.66
O=C([O-])C1=CC=CC(CC(=O)N2CCCC([NH+]3CCCC3)CC2)=C1	REAL300004440937	0	50	0.0	-83.50	371.16	11.09	-72.41
O=C([O-])C1CCCC(C(=O)N2CCCC([NH+]3CCCC3)CC2)C1	REAL300004440938	0	53	0.0	-77.90	366.63	10.29	-67.61
O=C([O-])C1=CC=C(C(=O)N2CCCC([NH+]3CCCC3)CC2)C=N1	REAL300004440939	0	46	0.0	-71.87	335.36	8.02	-63.85
O=C([O-])C1=CC=C(C(=O)N2CCCC([NH+]3CCCC3)CC2)N=C1	REAL300004440940	0	46	0.0	-59.92	338.62	9.59	-50.33
CC(C)(CC(=O)[O-])CC(=O)N1CCCC([NH+]2CCCC2)CC1	REAL300004440941	0	52	0.0	-69.72	356.00	9.86	-59.86
O=C([O-])C1=CC=C(C(=O)N2CCCC([NH+]3CCCC3)CC2)C(F)=C1	REAL300004440942	0	47	0.0	-75.70	344.41	9.96	-65.74
O=C([O-])C1=CN=C(C(=O)N2CCCC([NH+]3CCCC3)CC2)C=N1	REAL300004440943	0	45	0.0	-63.70	334.16	7.69	-56.01
O=C([O-])[C@H]1CC[C@H](C(=O)N2CCCC([NH+]3CCCC3)CC2)CC1	REAL300004440944	0	53	0.0	-70.08	368.31	10.39	-59.69
O=C([O-])C1CCC(C(=O)N2CCCC([NH+]3CCCC3)CC2)CC1	REAL300004440945	0	53	0.0	-69.65	358.72	10.13	-59.52
O=C([O-])C1=CC=C(CC(=O)N2CCCC([NH+]3CCCC3)CC2)C=C1	REAL300004440946	0	50	0.0	-81.82	371.55	11.12	-70.70
O=C([O-])C1=CN(CC(=O)N2CCCC([NH+]3CCCC3)CC2)N=N1	REAL300004440947	0	46	0.0	-82.59	348.31	7.03	-75.56
CC1=NC(C(=O)N2CCCC([NH+]3CCCC3)CC2)=CC=C1C(=O)[O-]	REAL300004440948	0	49	0.0	-61.47	355.04	10.02	-51.45
O=C([O-])C1=CC(Br)=CC(C(=O)N2CCCC([NH+]3CCCC3)CC2)=C1	REAL300004440949	0	47	0.0	-80.85	360.81	10.50	-70.35
O=C([O-])C1=CC=C(C(=O)N2CCCC([NH+]3CCCC3)CC2)C=C1	REAL300004440950	0	47	0.0	-70.51	345.80	10.04	-60.47
O=C([O-])[C@@H]1CC[C@H](C(=O)N2CCCC([NH+]3CCCC3)CC2)C1	REAL300004440951	0	50	0.0	-77.66	349.87	9.73	-67.93
O=C([O-])CC1=CC=CC(C(=O)N2CCCC([NH+]3CCCC3)CC2)=C1	REAL300004440952	0	50	0.0	-68.16	367.07	10.78	-57.38
O=C([O-])C1=CC=CC=C1C1=CC=CC=C1C(=O)N1CCCC([NH+]2CCCC2)CC1	REAL300004440953	0	57	0.0	-80.07	403.88	13.78	-66.29
O=C([O-])CC1=C(C(=O)N2CCCC([NH+]3CCCC3)CC2)C=CO1	REAL300004440954	0	47	0.0	-82.80	341.98	8.92	-73.88
CC1=COC(CC(=O)[O-])=C1C(=O)N1CCCC([NH+]2CCCC2)CC1	REAL300004440955	0	50	0.0	-69.73	372.43	9.81	-59.92
O=C([O-])C1=CC=NC(C(=O)N2CCCC([NH+]3CCCC3)CC2)=C1	REAL300004440956	0	46	0.0	-75.46	338.83	9.61	-65.85
O=C([O-])C12CC(C(=O)N3CCCC([NH+]4CCCC4)CC3)(C1)C2	REAL300004440957	0	48	0.0	-70.08	344.87	9.75	-60.33
O=C([O-])C1CCC(CC(=O)N2CCCC([NH+]3CCCC3)CC2)CC1	REAL300004440958	0	56	0.0	-70.01	383.33	11.11	-58.90
O=C([O-])C12CCC(C(=O)N3CCCC([NH+]4CCCC4)CC3)(CC1)C2	REAL300004440959	0	54	0.0	-79.45	372.99	10.48	-68.97
O=C([O-])C12CCC(C(=O)N3CCCC([NH+]4CCCC4)CC3)(CC1)CC2	REAL300004440960	0	57	0.0	-73.71	379.01	10.64	-63.07
CC(C)(CC(=O)[O-])CC(=O)N1CCCC([NH+]2CCCC2)CC1	REAL300004440961	0	52	0.0	-69.72	356.00	9.86	-59.86
O=C([O-])C1=C2N=CC=C(C(=O)N3CCCC([NH+]4CCCC4)CC3)N2N=C1	REAL300004440962	0	49	0.0	-81.60	374.72	9.09	-72.51
O=C([O-])CC1=C(C(=O)N2CCCC([NH+]3CCCC3)CC2)NC2=CC=CC=C21	REAL300004440963	0	54	0.0	-89.41	393.09	11.47	-77.94
O=C([O-])C1=CC(C(=O)N2CCCC([NH+]3CCCC3)CC2)=NO1	REAL300004440964	0	43	0.0	-60.21	322.75	8.35	-51.86
O=C([O-])C1(C(=O)N2CCCC([NH+]3CCCC3)CC2)CCCC1	REAL300004440965	0	50	0.0	-51.39	339.19	9.33	-42.06
O=C([O-])C1=CC=C2CCCC(CC(=O)N3CCCC([NH+]4CCCC4)CC3)C2=C1	REAL300004440966	0	60	0.0	-66.89	425.74	13.33	-53.56
CC1=C(C(=O)N2CCCC([NH+]3CCCC3)CC2)C=C(C(=O)[O-])O1	REAL300004440967	0	47	0.0	-59.89	340.50	9.08	-50.81
CC1=C(C(=O)[O-])OC(C(=O)N2CCCC([NH+]3CCCC3)CC2)=C1	REAL300004440968	0	47	0.0	-53.18	346.17	9.45	-43.73
O=C([O-])C1=CN(CC(=O)N2CCCC([NH+]3CCCC3)CC2)N=C1	REAL300004440969	0	47	0.0	-78.90	353.64	8.51	-70.39
O=C([O-])C=CC1=CC=C(C(=O)N2CCCC([NH+]3CCCC3)CC2)O1	REAL300004440970	0	48	0.0	-58.35	362.11	10.11	-48.24
O=C([O-])C1(C(=O)N2CCCC([NH+]3CCCC3)CC2)CC2(CCC2)C1	REAL300004440971	0	54	0.0	-61.13	371.26	10.63	-50.50
O=C([O-])COC1=CC=C(C(=O)N2CCCC([NH+]3CCCC3)CC2)C=C1	REAL300004440972	0	51	0.0	-75.66	370.19	10.20	-65.46
O=C([O-])C1=NN(C2=CC=CC=C2)C(C(=O)N2CCCC([NH+]3CCCC3)CC2)C1	REAL300004440973	0	56	0.0	-86.65	413.54	10.90	-75.75
O=C([O-])CSCCC(=O)N1CCCC([NH+]2CCCC2)CC1	REAL300004440974	0	47	0.0	-68.50	356.68	9.62	-58.88
O=C([O-])C1=CC=C(C(=O)N2CCCC([NH+]3CCCC3)CC2)N=C1	REAL300004440975	0	46	0.0	-59.92	338.62	9.59	-50.33
CN1N=C(C(=O)[O-])C=C1C(=O)N1CCCC([NH+]2CCCC2)CC1	REAL300004440976	0	47	0.0	-71.59	345.32	7.75	-63.84
C[C@@H]1C[C@H](C(=O)N2CCCC([NH+]3CCCC3)CC2)O[C@H]1C(=O)[O-]	REAL300004440977	0	51	0.0	-79.44	365.45	9.77	-69.67
CC(C)(CCC(=O)[O-])C(=O)N1CCCC([NH+]2CCCC2)CC1	REAL300004440978	0	52	0.0	-76.42	354.80	9.36	-67.06
O=C([O-])CC1=CC=C(C(=O)N2CCCC([NH+]3CCCC3)CC2)C=C1	REAL300004440979	0	50	0.0	-72.82	361.35	10.69	-62.13
O=C([O-])C=CC1=CC=C(C(=O)N2CCCC([NH+]3CCCC3)CC2)C=C1	REAL300004440980	0	51	0.0	-76.41	371.27	11.20	-65.21
O=C([O-])C1=COC(C=CC(=O)N2CCCC([NH+]3CCCC3)CC2)=C1	REAL300004440981	0	48	0.0	-74.48	364.33	9.81	-64.67
O=C([O-])CCC1=CC=CC=C1C(=O)N1CCCC([NH+]2CCCC2)CC1	REAL300004440982	0	53	0.0	-61.45	382.39	11.41	-50.04
O=C([O-])C1=C(COCC(=O)N2CCCC([NH+]3CCCC3)CC2)OC=N1	REAL300004440983	0	50	0.0	-77.29	379.62	6.18	-71.11
O=C([O-])C1=CC=C(C=CC(=O)N2CCCC([NH+]3CCCC3)CC2)O1	REAL300004440984	0	48	0.0	-64.13	366.01	10.17	-53.96
O=C([O-])[C@@H]1CC[C@H](C(=O)N2CCCC([NH+]3CCCC3)CC2)C1	REAL300004440985	0	50	0.0	-77.66	349.87	9.73	-67.93
CC1=CC=C(C(=O)N2CCCC([NH+]3CCCC3)CC2)C=C1C(=O)[O-]	REAL300004440986	0	50	0.0	-89.86	355.69	10.42	-79.44
O=C([O-])C1=CN=CC(C(=O)N2CCCC([NH+]3CCCC3)CC2)=C1	REAL300004440987	0	46	0.0	-79.32	334.07	7.99	-71.33
CC1=NC=C(C(=O)[O-])C=C1C(=O)N1CCCC([NH+]2CCCC2)CC1	REAL300004440988	0	49	0.0	-66.47	361.31	8.87	-57.60
O=C([O-])C1=NN(CC(=O)N2CCCC([NH+]3CCCC3)CC2)C=C1	REAL300004440989	0	47	0.0	-86.62	352.56	8.54	-78.08
O=C([O-])C1=NN(CCCC(=O)N2CCCC([NH+]3CCCC3)CC2)C=C1	REAL300004440990	0	53	0.0	-91.71	396.53	9.96	-81.75
O=C([O-])CC[C@@H]1CC[C@H](C(=O)N2CCCC([NH+]3CCCC3)CC2)O1	REAL300004440991	0	54	0.0	-79.33	387.12	10.16	-69.17
O=C([O-])[C@@H]1CO[C@H](CCC(=O)N2CCCC([NH+]3CCCC3)CC2)C1	REAL300004440992	0	54	0.0	-71.66	388.94	9.25	-62.41
CC1=C(C(=O)N2CCCC([NH+]3CCCC3)CC2)OC(C(=O)[O-])=C1	REAL300004440993	0	47	0.0	-54.79	346.96	9.55	-45.24
O=C([O-])[C@H]1C2C=CC(CC2)[C@H]1C(=O)N1CCCC([NH+]2CCCC2)CC1	REAL300004440994	0	55	0.0	-60.55	365.72	11.71	-48.84
O=C([O-])[C@@H]1CCCC[C@@H]1C(=O)N1CCCC([NH+]2CCCC2)CC1	REAL300004440995	0	53	0.0	-70.65	358.17	10.63	-60.02
O=C([O-])C1(C(=O)N2CCCC([NH+]3CCCC3)CC2)CC1C1=CC=CC=C1	REAL300004440997	0	54	0.0	-69.29	390.19	11.84	-57.45
O=C([O-])CC1=C(C(=O)N2CCCC([NH+]3CCCC3)CC2)NC2=CC=CC=C21	REAL300004440998	0	54	0.0	-89.41	393.09	11.47	-77.94
O=C([O-])C1=CN(CC(=O)N2CCCC([NH+]3CCCC3)CC2)C2=CC=CC=C12	REAL300004440999	0	54	0.0	-93.40	404.91	12.50	-80.90
O=C([O-])C1CC12CC(C(=O)N1CCCC([NH+]3CCCC3)CC1)C2	REAL300004441000	0	51	0.0	-78.39	367.56	10.70	-67.69
CC(C)[C@@]1(C(=O)[O-])C[C@@H]1C(=O)N1CCCC([NH+]2CCCC2)CC1	REAL300004441001	0	53	0.0	-79.36	376.58	11.50	-67.86
CC1=CC=C(C(=O)[O-])C=C1C(=O)N1CCCC([NH+]2CCCC2)CC1	REAL300004441002	0	50	0.0	-70.15	366.07	10.70	-59.45
CC1(C(=O)[O-])CC(C(=O)N2CCCC([NH+]3CCCC3)CC2)C1	REAL300004441003	0	50	0.0	-66.34	354.60	9.77	-56.57
O=C([O-])C1=C(C(=O)N2CCCC([NH+]3CCCC3)CC2)C=CS1	REAL300004441004	0	44	0.0	-67.08	335.12	9.96	-57.12
O=C([O-])C1=NNC(C(=O)N2CCCC([NH+]3CCCC3)CC2)=C1	REAL300004441005	0	44	0.0	-76.41	326.93	6.90	-69.51
CC1=C(C(=O)[O-])C=NC=C1C(=O)N1CCCC([NH+]2CCCC2)CC1	REAL300004441006	0	49	0.0	-67.50	354.59	8.76	-58.74
CC1=CC(C(=O)[O-])=CC=C1C(=O)N1CCCC([NH+]2CCCC2)CC1	REAL300004441007	0	50	0.0	-71.85	364.89	10.72	-61.13
O=C([O-])C1=CC=C(C(=O)N2CCCC([NH+]3CCCC3)CC2)C(Cl)=C1	REAL300004441008	0	47	0.0	-73.63	352.56	10.39	-63.24
O=C([O-])C1CC2(C1)CC(C(=O)N1CCCC([NH+]3CCCC3)CC1)C2	REAL300004441009	0	54	0.0	-73.42	386.37	11.21	-62.21
COC1=CC(C(=O)[O-])=NC(C(=O)N2CCCC([NH+]3CCCC3)CC2)=C1	REAL300004441010	0	50	0.0	-46.53	368.99	8.72	-37.81
CN1C(C(=O)[O-])=CC=C1C(=O)N1CCCC([NH+]2CCCC2)CC1	REAL300004441011	0	48	0.0	-71.29	345.18	9.28	-62.01
O=C([O-])C1(C(=O)N2CCCC([NH+]3CCCC3)CC2)CC=CC1	REAL300004441012	0	48	0.0	-51.35	331.96	9.24	-42.11
O=C([O-])CCC1=CC=C(C(=O)N2CCCC([NH+]3CCCC3)CC2)C=C1	REAL300004441013	0	53	0.0	-75.50	382.75	11.49	-64.01
CC1=NNC(C(=O)N2CCCC([NH+]3CCCC3)CC2)=C1C(=O)[O-]	REAL300004441014	0	47	0.0	-81.71	336.68	8.31	-73.40
CC1=C(C(=O)[O-])C(C(=O)N2CCCC([NH+]3CCCC3)CC2)=NN1	REAL300004441014	1	47	0.0	-81.50	339.80	8.69	-72.81
O=C([O-])CC1(CC(=O)N2CCCC([NH+]3CCCC3)CC2)CC1	REAL300004441015	0	50	0.0	-68.72	358.97	10.14	-58.58
O=C([O-])C1C(F)(F)C12CC(C(=O)N1CCCC([NH+]3CCCC3)CC1)C2	REAL300004441016	0	51	0.0	-51.98	375.85	10.72	-41.26
O=C([O-])C1=NC(C(=O)N2CCCC([NH+]3CCCC3)CC2)=CS1	REAL300004441017	0	43	0.0	-48.43	331.99	8.27	-40.16
CC1=C(C(=O)N2CCCC([NH+]3CCCC3)CC2)C=C(C(=O)[O-])S1	REAL300004441018	0	47	0.0	-67.61	358.22	9.94	-57.67
O=C([O-])C1=CC2=C(S1)SC(C(=O)N1CCCC([NH+]3CCCC3)CC1)=C2	REAL300004441019	0	47	0.0	-81.60	367.10	10.25	-71.35
COC1=CC(C(=O)[O-])=C(Cl)C(C(=O)N2CCCC([NH+]3CCCC3)CC2)=C1	REAL300004441020	0	51	0.0	-69.09	386.95	9.71	-59.38
CC1=C(C(=O)[O-])C=CC(F)=C1C(=O)N1CCCC([NH+]2CCCC2)CC1	REAL300004441021	0	50	0.0	-66.81	370.78	10.69	-56.12
O=C([O-])C1=C2C=C(C(=O)N3CCCC([NH+]4CCCC4)CC3)SC2=CC=C1	REAL300004441022	0	50	0.0	-93.22	373.69	11.11	-82.11
O=C([O-])C1=NC=CC=C1CCC(=O)N1CCCC([NH+]2CCCC2)CC1	REAL300004441023	0	52	0.0	-66.85	380.16	9.93	-56.92
O=C([O-])C12CC(C(=O)N3CCCC([NH+]4CCCC4)CC3)(C1)OC2	REAL300004441024	0	49	0.0	-67.19	350.29	8.56	-58.63
O=C([O-])C1=CC=C(/C=C/C(=O)N2CCCC([NH+]3CCCC3)CC2)C=C1	REAL300004441025	0	51	0.0	-77.47	380.01	11.56	-65.91
O=C([O-])C1(C(=O)N2CCCC([NH+]3CCCC3)CC2)CC2(CCC2)C1	REAL300004441026	0	54	0.0	-61.13	371.26	10.63	-50.50
CN1N=CC(C(=O)[O-])=C1C(=O)N1CCCC([NH+]2CCCC2)CC1	REAL300004441027	0	47	0.0	-78.27	351.20	7.80	-70.47
O=C([O-])C1=CSC2=C1NC(C(=O)N1CCCC([NH+]3CCCC3)CC1)=C2	REAL300004441028	0	48	0.0	-55.30	363.90	9.86	-45.44
O=C([O-])C1=CC2=C(C=C(C(=O)N3CCCC([NH+]4CCCC4)CC3)N2)S1	REAL300004441029	0	48	0.0	-73.78	369.01	9.76	-64.02
O=C([O-])C1=COC2=C1NC(C(=O)N1CCCC([NH+]3CCCC3)CC1)=C2	REAL300004441030	0	48	0.0	-66.41	359.43	8.81	-57.60
CC1=C(C(=O)[O-])C=CC=C1C(=O)N1CCCC([NH+]2CCCC2)CC1	REAL300004441031	0	50	0.0	-71.02	360.34	10.57	-60.45
O=C([O-])C1=CC=C(C=CC(=O)N2CCCC([NH+]3CCCC3)CC2)C=N1	REAL300004441032	0	50	0.0	-77.23	376.24	9.83	-67.40
C=C1CCC1(C(=O)[O-])C(=O)N1CCCC([NH+]2CCCC2)CC1	REAL300004441033	0	48	0.0	-63.77	331.92	9.09	-54.68
O=C([O-])C1=CSC(C(=O)N2CCCC([NH+]3CCCC3)CC2)=C1	REAL300004441034	0	44	0.0	-86.95	332.14	8.84	-78.11
O=C([O-])[C@H]1[C@@H]2CC[C@@H](O2)[C@H]1C(=O)N1CCCC([NH+]2CCCC2)CC1	REAL300004441035	0	52	0.0	-72.70	365.86	8.43	-64.27
O=C([O-])C1=CC=CC2=C(C(=O)N3CCCC([NH+]4CCCC4)CC3)C=CC=C12	REAL300004441036	0	53	0.0	-74.39	385.37	12.15	-62.24
CC(C)[C@]1(C(=O)N2CCCC([NH+]3CCCC3)CC2)C[C@H]1C(=O)[O-]	REAL300004441037	0	53	0.0	-46.25	360.39	9.74	-36.51
CC1=CC(C(=O)[O-])=CC=C1CC(=O)N1CCCC([NH+]2CCCC2)CC1	REAL300004441038	0	53	0.0	-83.23	388.27	11.62	-71.61
O=C([O-])C1=CSC(CC(=O)N2CCCC([NH+]3CCCC3)CC2)=C1	REAL300004441039	0	47	0.0	-81.29	362.71	10.24	-71.05
O=C([O-])C1=CC=C(CC(=O)N2CCCC([NH+]3CCCC3)CC2)C=C1F	REAL300004441040	0	50	0.0	-84.05	375.75	11.14	-72.91
CC1(C)[C@H](C(=O)[O-])[C@@H]1C(=O)N1CCCC([NH+]2CCCC2)CC1	REAL300004441041	0	50	0.0	-70.15	353.53	9.93	-60.22
O=C([O-])C1=C2CCCCC2=C(C(=O)N2CCCC([NH+]3CCCC3)CC2)S1	REAL300004441042	0	54	0.0	-66.00	387.38	11.36	-54.64
O=C([O-])C12CCC(C(=O)N3CCCC([NH+]4CCCC4)CC3)(CC1)CC2	REAL300004441043	0	57	0.0	-73.71	379.01	10.64	-63.07
CC1=CC=C(NC(=O)C[N@@H+]2CCCC(C(=O)[O-])C2)C=C1S(=O)(=O)NC1CC1	REAL300004441164	1	52	0.0	-55.69	413.41	6.04	-49.65
CC1=CC=C(NC(=O)C[N@H+]2CCCC(C(=O)[O-])C2)C=C1S(=O)(=O)NC1CC1	REAL300004441164	1	52	0.0	-61.20	408.44	6.04	-55.16
CC1=C(NC(=O)C[N@@H+]2CCCC(C(=O)[O-])C2)C=CC=C1S(=O)(=O)NC1CC1	REAL300004441318	1	52	0.0	-57.00	411.03	6.24	-50.76
CC1=C(NC(=O)C[N@H+]2CCCC(C(=O)[O-])C2)C=CC=C1S(=O)(=O)NC1CC1	REAL300004441318	1	52	0.0	-56.16	403.93	6.21	-49.95
CN1CCCN(C(=O)C[N@@H+]2CCCC(C(=O)[O-])C2)C2=CC=C(F)C=C21	REAL300004441434	0	49	0.0	-41.37	355.43	8.97	-32.40
CN1CCCN(C(=O)C[N@H+]2CCCC(C(=O)[O-])C2)C2=CC=C(F)C=C21	REAL300004441434	1	49	0.0	-43.41	354.45	8.52	-34.89
CCN(CC1CCN(C2=CC=CC=N2)CC1)C(=O)C[N@@H+]1CCCC(C(=O)[O-])C1	REAL300004441549	0	60	0.0	-49.58	437.90	10.87	-38.71
CCN(CC1CCN(C2=CC=CC=N2)CC1)C(=O)C[N@H+]1CCCC(C(=O)[O-])C1	REAL300004441549	1	60	0.0	-49.90	438.48	10.87	-39.03
CC1=CC=NC(OC2=CC(NC(=O)C[N@@H+]3CCCC(C(=O)[O-])C3)=CC=C2C)=C1	REAL300004441738	0	53	0.0	-52.57	416.84	8.89	-43.68
CC1=CC=NC(OC2=CC(NC(=O)C[N@H+]3CCCC(C(=O)[O-])C3)=CC=C2C)=C1	REAL300004441738	1	53	0.0	-51.61	413.34	8.97	-42.64
O=C([O-])C1CCC[N@@H+](CC(=O)N(CCCO)CC2=CC=CC=N2)C1	REAL300004441847	0	49	0.0	-46.88	375.64	5.57	-41.31
O=C([O-])C1CCC[N@H+](CC(=O)N(CCCO)CC2=CC=CC=N2)C1	REAL300004441847	1	49	0.0	-48.03	376.36	6.03	-42.00
CN1C=NC2=CC(NC(=O)C[N@@H+]3CCCC(C(=O)[O-])C3)=CC=C21	REAL300004441984	0	43	0.0	-52.69	332.16	8.21	-44.48
CN1C=NC2=CC(NC(=O)C[N@H+]3CCCC(C(=O)[O-])C3)=CC=C21	REAL300004441984	1	43	0.0	-53.17	333.25	8.64	-44.53
CC1=NN(C2=CC=C(NC(=O)C[N@@H+]3CCCC(C(=O)[O-])C3)C=C2)C=C1	REAL300004442098	0	47	0.0	-55.20	371.00	9.09	-46.11
CC1=NN(C2=CC=C(NC(=O)C[N@H+]3CCCC(C(=O)[O-])C3)C=C2)C=C1	REAL300004442098	1	47	0.0	-58.01	371.18	9.08	-48.93
C[NH+](C)CCN(CC1=CC=CO1)C(=O)C1=CC=C(C(=O)[O-])C=C1	REAL300004442147	0	43	0.0	-80.52	346.12	9.20	-71.32
C[NH+](C)CCN(CC1=CC=CO1)C(=O)C1=CC=CC(OCC(=O)[O-])=C1	REAL300004442148	0	47	0.0	-75.10	375.84	9.49	-65.61
C[NH+](C)CCN(CC1=CC=CO1)C(=O)C1=CC=CC(C(=O)[O-])=C1	REAL300004442149	0	43	0.0	-101.59	346.30	9.17	-92.42
C[NH+](C)CCN(CC1=CC=CO1)C(=O)C1=CC=C(C(=O)[O-])S1	REAL300004442150	0	40	0.0	-79.80	336.04	8.37	-71.43
C[NH+](C)CCN(CC1=CC=CO1)C(=O)C1=CC=CC(C(=O)[O-])=N1	REAL300004442151	0	42	0.0	-67.71	341.75	9.24	-58.47
CCOC1=CC(C(=O)N(CC[NH+](C)C)CC2=CC=CO2)=CC=C1OCC(=O)[O-]	REAL300004442152	0	54	0.0	-88.77	428.39	10.14	-78.63
C[NH+](C)CCN(CC1=CC=CO1)C(=O)CCC1=CC=C(C(=O)[O-])C=C1	REAL300004442153	0	49	0.0	-82.35	397.31	11.19	-71.16
C[NH+](C)CCN(CC1=CC=CO1)C(=O)C1=CC=NC(C(=O)[O-])=C1	REAL300004442154	0	42	0.0	-80.59	340.93	7.48	-73.11
C[NH+](C)CCN(CC1=CC=CO1)C(=O)C=CC1=CC=C(C(=O)[O-])C=C1	REAL300004442155	0	47	0.0	-81.20	387.26	10.90	-70.30
C[NH+](C)CCN(CC1=CC=CO1)C(=O)C1=CC(C(=O)[O-])=CC([N+](=O)[O-])=C1	REAL300004442156	0	45	0.0	-85.35	370.74	9.92	-75.43
C[NH+](C)CCN(CC1=CC=CO1)C(=O)C1=CC(C(=O)[O-])=CC([N+](=O)[O-])=C1	REAL300004442157	0	45	0.0	-85.35	370.74	9.92	-75.43
CC1=C(C(=O)[O-])C=NN1C1=CC=C(C(=O)N(CC[NH+](C)C)CC2=CC=CO2)C=C1	REAL300004442158	0	53	0.0	-91.63	420.24	10.64	-80.99
C[NH+](C)CCN(CC1=CC=CO1)C(=O)C1=CC=C(C(=O)[O-])O1	REAL300004442159	0	40	0.0	-72.91	333.43	8.80	-64.11
C[NH+](C)CCN(CC1=CC=CO1)C(=O)CCC1=CC=CC=C1C(=O)[O-]	REAL300004442160	0	49	0.0	-79.31	388.66	10.93	-68.38
CC1=CC(C(=O)N(CC[NH+](C)C)CC2=CC=CO2)=CC(C)=C1OCC(=O)[O-]	REAL300004442161	0	53	0.0	-76.74	419.11	10.95	-65.79
C[NH+](C)CCN(CC1=CC=CO1)C(=O)CC1=CC=CC(C(=O)[O-])=C1	REAL300004442162	0	46	0.0	-81.22	370.79	10.19	-71.03
C[NH+](C)CCN(CC1=CC=CO1)C(=O)C1CCCC(C(=O)[O-])C1	REAL300004442163	0	49	0.0	-92.66	367.71	9.52	-83.14
C[NH+](C)CCN(CC1=CC=CO1)C(=O)C1=CC=C(C(=O)[O-])N=C1	REAL300004442164	0	42	0.0	-78.93	341.10	7.49	-71.44
C[NH+](C)CCN(CC1=CC=CO1)C(=O)C1=CC=C(C(=O)[O-])C=N1	REAL300004442165	0	42	0.0	-71.83	342.95	9.11	-62.72
C[NH+](C)CCN(CC1=CC=CO1)C(=O)CC(C)(C)CC(=O)[O-]	REAL300004442166	0	48	0.0	-82.44	355.77	8.90	-73.54
C[NH+](C)CCN(CC1=CC=CO1)C(=O)C1=CC=C(C(=O)[O-])C=C1F	REAL300004442167	0	43	0.0	-72.68	356.38	9.31	-63.37
C[NH+](C)CCN(CC1=CC=CO1)C(=O)C1=CN=C(C(=O)[O-])C=N1	REAL300004442168	0	41	0.0	-68.00	340.20	7.02	-60.98
C[NH+](C)CCN(CC1=CC=CO1)C(=O)[C@H]1CC[C@H](C(=O)[O-])CC1	REAL300004442169	0	49	0.0	-72.38	368.97	9.52	-62.86
C[NH+](C)CCN(CC1=CC=CO1)C(=O)C1CCC(C(=O)[O-])CC1	REAL300004442170	0	49	0.0	-72.31	368.93	9.52	-62.79
C[NH+](C)CCN(CC1=CC=CO1)C(=O)CC1=CC=C(C(=O)[O-])C=C1	REAL300004442171	0	46	0.0	-84.88	375.89	10.39	-74.49
C[NH+](C)CCN(CC1=CC=CO1)C(=O)CN1C=C(C(=O)[O-])N=N1	REAL300004442172	0	42	0.0	-102.33	353.55	6.26	-96.07
CC1=NC(C(=O)N(CC[NH+](C)C)CC2=CC=CO2)=CC=C1C(=O)[O-]	REAL300004442173	0	45	0.0	-71.54	358.00	9.59	-61.95
C[NH+](C)CCN(CC1=CC=CO1)C(=O)C1=CC(Br)=CC(C(=O)[O-])=C1	REAL300004442174	0	43	0.0	-86.90	369.87	9.79	-77.11
C[NH+](C)CCN(CC1=CC=CO1)C(=O)C1=CC=C(C(=O)[O-])C=C1	REAL300004442175	0	43	0.0	-80.52	346.12	9.20	-71.32
C[NH+](C)CCN(CC1=CC=CO1)C(=O)[C@H]1CC[C@@H](C(=O)[O-])C1	REAL300004442176	0	46	0.0	-90.39	352.75	8.91	-81.48
C[NH+](C)CCN(CC1=CC=CO1)C(=O)C1=CC=CC(CC(=O)[O-])=C1	REAL300004442177	0	46	0.0	-75.40	366.93	9.98	-65.42
C[NH+](C)CCN(CC1=CC=CO1)C(=O)C1=C(CC(=O)[O-])OC=C1	REAL300004442178	0	43	0.0	-67.45	356.94	8.39	-59.06
CC1=COC(CC(=O)[O-])=C1C(=O)N(CC[NH+](C)C)CC1=CC=CO1	REAL300004442179	0	46	0.0	-88.70	376.91	9.01	-79.69
C[NH+](C)CCN(CC1=CC=CO1)C(=O)C1=CC(C(=O)[O-])=CC=N1	REAL300004442180	0	42	0.0	-75.07	343.50	9.13	-65.94
C[NH+](C)CCN(CC1=CC=CO1)C(=O)CC1CCC(C(=O)[O-])CC1	REAL300004442181	0	52	0.0	-80.17	396.03	10.66	-69.51
C[NH+](C)CCN(CC1=CC=CO1)C(=O)CC(C)(C)CC(=O)[O-]	REAL300004442182	0	48	0.0	-82.44	355.77	8.90	-73.54
C[NH+](C)CCN(CC1=CC=CO1)C(=O)C1=CC=NC2=C(C(=O)[O-])C=NN21	REAL300004442183	0	45	0.0	-101.19	380.85	8.38	-92.81
C[NH+](C)CCN(CC1=CC=CO1)C(=O)C1=C(CC(=O)[O-])C2=CC=CC=C2N1	REAL300004442184	0	50	0.0	-98.24	396.55	10.95	-87.29
C[NH+](C)CCN(CC1=CC=CO1)C(=O)C1=NOC(C(=O)[O-])=C1	REAL300004442185	0	39	0.0	-70.41	324.72	7.56	-62.85
C[NH+](C)CCN(CC1=CC=CO1)C(=O)CC1CCCC2=CC=C(C(=O)[O-])C=C21	REAL300004442186	0	56	0.0	-75.52	429.81	12.60	-62.92
CC1=C(C(=O)N(CC[NH+](C)C)CC2=CC=CO2)C=C(C(=O)[O-])O1	REAL300004442187	0	43	0.0	-62.64	353.90	8.44	-54.20
CC1=C(C(=O)[O-])OC(C(=O)N(CC[NH+](C)C)CC2=CC=CO2)=C1	REAL300004442188	0	43	0.0	-72.71	348.40	9.22	-63.49
C[NH+](C)CCN(CC1=CC=CO1)C(=O)CN1C=C(C(=O)[O-])C=N1	REAL300004442189	0	43	0.0	-78.18	351.07	7.56	-70.62
C[NH+](C)CCN(CC1=CC=CO1)C(=O)C1=CC=C(C=CC(=O)[O-])O1	REAL300004442190	0	44	0.0	-57.27	363.09	9.38	-47.89
C[NH+](C)CCN(CC1=CC=CO1)C(=O)C1=CC=C(OCC(=O)[O-])C=C1	REAL300004442191	0	47	0.0	-75.02	376.00	9.48	-65.54
C[NH+](C)CCN(CC1=CC=CO1)C(=O)CCSCC(=O)[O-]	REAL300004442192	0	43	0.0	-73.23	355.95	8.73	-64.50
C[NH+](C)CCN(CC1=CC=CO1)C(=O)C1=CC=C(C(=O)[O-])C=N1	REAL300004442193	0	42	0.0	-71.83	342.95	9.11	-62.72
CN1N=C(C(=O)[O-])C=C1C(=O)N(CC[NH+](C)C)CC1=CC=CO1	REAL300004442194	0	43	0.0	-82.12	347.23	7.04	-75.08
C[C@@H]1C[C@H](C(=O)N(CC[NH+](C)C)CC2=CC=CO2)O[C@H]1C(=O)[O-]	REAL300004442195	0	47	0.0	-84.50	372.00	9.07	-75.43
C[NH+](C)CCN(CC1=CC=CO1)C(=O)C1=CC=C(CC(=O)[O-])C=C1	REAL300004442196	0	46	0.0	-80.68	368.24	9.96	-70.72
C[NH+](C)CCN(CC1=CC=CO1)C(=O)C1=CC=C(C=CC(=O)[O-])C=C1	REAL300004442197	0	47	0.0	-78.02	377.09	10.48	-67.54
C[NH+](C)CCN(CC1=CC=CO1)C(=O)C=CC1=CC(C(=O)[O-])=CO1	REAL300004442198	0	44	0.0	-78.20	371.78	9.14	-69.06
C[NH+](C)CCN(CC1=CC=CO1)C(=O)COCC1=C(C(=O)[O-])N=CO1	REAL300004442199	0	46	0.0	-88.30	384.01	5.49	-82.81
C[NH+](C)CCN(CC1=CC=CO1)C(=O)C=CC1=CC=C(C(=O)[O-])O1	REAL300004442200	0	44	0.0	-77.59	373.35	9.50	-68.09
C[NH+](C)CCN(CC1=CC=CO1)C(=O)[C@H]1CC[C@@H](C(=O)[O-])C1	REAL300004442201	0	46	0.0	-90.39	352.75	8.91	-81.48
CC1=CC=C(C(=O)N(CC[NH+](C)C)CC2=CC=CO2)C=C1C(=O)[O-]	REAL300004442202	0	46	0.0	-73.41	361.72	9.77	-63.64
C[NH+](C)CCN(CC1=CC=CO1)C(=O)C1=CN=CC(C(=O)[O-])=C1	REAL300004442203	0	42	0.0	-71.20	340.87	7.38	-63.82
CC1=NC=C(C(=O)[O-])C=C1C(=O)N(CC[NH+](C)C)CC1=CC=CO1	REAL300004442204	0	45	0.0	-69.29	366.76	8.24	-61.05
C[NH+](C)CCN(CC1=CC=CO1)C(=O)CN1C=CC(C(=O)[O-])=N1	REAL300004442205	0	43	0.0	-86.18	350.41	7.58	-78.60
C[NH+](C)CCN(CC1=CC=CO1)C(=O)CCCN1C=CC(C(=O)[O-])=N1	REAL300004442206	0	49	0.0	-89.28	400.93	9.25	-80.03
C[NH+](C)CCN(CC1=CC=CO1)C(=O)[C@H]1CC[C@@H](CCC(=O)[O-])O1	REAL300004442207	0	50	0.0	-82.45	391.04	9.48	-72.97
C[NH+](C)CCN(CC1=CC=CO1)C(=O)CC[C@@H]1C[C@H](C(=O)[O-])CO1	REAL300004442208	0	50	0.0	-75.69	390.65	8.31	-67.38
CC1=C(C(=O)N(CC[NH+](C)C)CC2=CC=CO2)OC(C(=O)[O-])=C1	REAL300004442209	0	43	0.0	-73.75	351.40	9.47	-64.28
C[NH+](C)CCN(CC1=CC=CO1)C(=O)[C@@H]1C2C=CC(CC2)[C@@H]1C(=O)[O-]	REAL300004442210	0	51	0.0	-72.70	380.68	10.68	-62.02
C[NH+](C)CCN(CC1=CC=CO1)C(=O)[C@H]1CCCC[C@H]1C(=O)[O-]	REAL300004442211	0	49	0.0	-79.97	364.13	9.70	-70.27
C[NH+](C)CCN(CC1=CC=CO1)C(=O)CN1CCCC(C(=O)[O-])C1	REAL300004442212	1	51	0.0	-77.22	390.46	7.69	-69.53
C[NH+](C)CCN(CC1=CC=CO1)C(=O)C1=C(CC(=O)[O-])C2=CC=CC=C2N1	REAL300004442213	0	50	0.0	-98.24	396.55	10.95	-87.29
C[NH+](C)CCN(CC1=CC=CO1)C(=O)CN1C=C(C(=O)[O-])C2=CC=CC=C21	REAL300004442214	0	50	0.0	-111.24	409.78	11.75	-99.49
C[NH+](C)CCN(CC1=CC=CO1)C(=O)C1CC2(CC2C(=O)[O-])C1	REAL300004442215	0	47	0.0	-82.87	369.62	9.86	-73.01
CC(C)[C@@]1(C(=O)[O-])C[C@@H]1C(=O)N(CC[NH+](C)C)CC1=CC=CO1	REAL300004442216	0	49	0.0	-68.94	380.87	10.14	-58.80
CC1=CC=C(C(=O)[O-])C=C1C(=O)N(CC[NH+](C)C)CC1=CC=CO1	REAL300004442217	0	46	0.0	-66.03	371.50	10.01	-56.02
C[NH+](C)CCN(CC1=CC=CO1)C(=O)C1CC(C)(C(=O)[O-])C1	REAL300004442218	0	46	0.0	-74.78	352.30	8.84	-65.94
C[NH+](C)CCN(CC1=CC=CO1)C(=O)C1=CC(C(=O)[O-])=NN1	REAL300004442219	0	40	0.0	-84.50	326.96	6.51	-77.99
CC1=C(C(=O)[O-])C=NC=C1C(=O)N(CC[NH+](C)C)CC1=CC=CO1	REAL300004442220	0	45	0.0	-81.20	362.06	8.10	-73.10
CC1=CC(C(=O)[O-])=CC=C1C(=O)N(CC[NH+](C)C)CC1=CC=CO1	REAL300004442221	0	46	0.0	-73.61	371.55	10.05	-63.56
C[NH+](C)CCN(CC1=CC=CO1)C(=O)C1=CC=C(C(=O)[O-])C=C1Cl	REAL300004442222	0	43	0.0	-70.76	364.98	9.72	-61.04
C[NH+](C)CCN(CC1=CC=CO1)C(=O)C1CC2(CC(C(=O)[O-])C2)C1	REAL300004442223	0	50	0.0	-78.83	385.11	10.50	-68.33
COC1=CC(C(=O)[O-])=NC(C(=O)N(CC[NH+](C)C)CC2=CC=CO2)=C1	REAL300004442224	0	46	0.0	-66.40	372.98	8.41	-57.99
CN1C(C(=O)[O-])=CC=C1C(=O)N(CC[NH+](C)C)CC1=CC=CO1	REAL300004442225	0	44	0.0	-75.36	343.22	8.39	-66.97
C[NH+](C)CCN(CC1=CC=CO1)C(=O)C1=CC=C(CCC(=O)[O-])C=C1	REAL300004442226	0	49	0.0	-74.83	388.52	10.78	-64.05
C[NH+](C)CCN(CC1=CC=CO1)C(=O)CC1(CC(=O)[O-])CC1	REAL300004442227	0	46	0.0	-66.58	365.54	9.46	-57.12
C[NH+](C)CCN(CC1=CC=CO1)C(=O)C1CC2(C1)C(C(=O)[O-])C2(F)F	REAL300004442228	0	47	0.0	-99.98	380.04	10.76	-89.22
C[NH+](C)CCN(CC1=CC=CO1)C(=O)C1=CSC(C(=O)[O-])=N1	REAL300004442229	0	39	0.0	-67.02	336.19	7.92	-59.10
CC1=C(C(=O)N(CC[NH+](C)C)CC2=CC=CO2)C=C(C(=O)[O-])S1	REAL300004442230	0	43	0.0	-70.69	366.46	9.30	-61.39
C[NH+](C)CCN(CC1=CC=CO1)C(=O)C1=CC2=C(SC(C(=O)[O-])=C2)S1	REAL300004442231	0	43	0.0	-88.61	371.67	9.51	-79.10
COC1=CC(C(=O)[O-])=C(Cl)C(C(=O)N(CC[NH+](C)C)CC2=CC=CO2)=C1	REAL300004442232	0	47	0.0	-83.54	394.23	9.07	-74.47
C[NH+](C)CCN(CC1=CC=CO1)C(=O)C1=CC2=C(C(=O)[O-])C=CC=C2S1	REAL300004442233	0	46	0.0	-87.95	376.82	10.48	-77.47
C[NH+](C)CCN(CC1=CC=CO1)C(=O)CCC1=CC=CN=C1C(=O)[O-]	REAL300004442234	0	48	0.0	-84.53	384.86	9.17	-75.36
C[NH+](C)CCN(CC1=CC=CO1)C(=O)/C=C/C1=CC=C(C(=O)[O-])C=C1	REAL300004442235	0	47	0.0	-81.53	387.26	10.91	-70.62
C[NH+](C)CCN(CC1=CC=CO1)C(=O)C1=CC2=C(N1)C(C(=O)[O-])=CS2	REAL300004442236	0	44	0.0	-75.47	364.13	9.29	-66.18
C[NH+](C)CCN(CC1=CC=CO1)C(=O)C1=CC2=C(C=C(C(=O)[O-])S2)N1	REAL300004442237	0	44	0.0	-81.91	368.67	9.60	-72.31
C[NH+](C)CCN(CC1=CC=CO1)C(=O)C1=CC2=C(N1)C(C(=O)[O-])=CO2	REAL300004442238	0	44	0.0	-55.83	359.88	8.39	-47.44
CC1=C(C(=O)[O-])C=CC=C1C(=O)N(CC[NH+](C)C)CC1=CC=CO1	REAL300004442239	0	46	0.0	-85.37	366.26	9.91	-75.46
C[NH+](C)CCN(CC1=CC=CO1)C(=O)C=CC1=CC=C(C(=O)[O-])N=C1	REAL300004442240	0	46	0.0	-83.56	383.04	9.12	-74.44
C[NH+](C)CCN(CC1=CC=CO1)C(=O)C1=CC(C(=O)[O-])=CS1	REAL300004442241	0	40	0.0	-94.37	335.08	7.98	-86.39
C[NH+](C)CCN(CC1=CC=CO1)C(=O)[C@@H]1[C@H]2CC[C@H](O2)[C@@H]1C(=O)[O-]	REAL300004442242	0	48	0.0	-77.85	368.49	8.10	-69.75
C[NH+](C)CCN(CC1=CC=CO1)C(=O)C1=CC=CC2=C(C(=O)[O-])C=CC=C12	REAL300004442243	0	49	0.0	-86.63	392.66	11.46	-75.17
CC(C)[C@]1(C(=O)N(CC[NH+](C)C)CC2=CC=CO2)C[C@H]1C(=O)[O-]	REAL300004442244	0	49	0.0	-70.17	361.45	10.72	-59.45
CC1=CC(C(=O)[O-])=CC=C1CC(=O)N(CC[NH+](C)C)CC1=CC=CO1	REAL300004442245	0	49	0.0	-85.45	392.61	10.86	-74.59
C[NH+](C)CCN(CC1=CC=CO1)C(=O)CC1=CC(C(=O)[O-])=CS1	REAL300004442246	0	43	0.0	-84.86	367.45	9.52	-75.34
C[NH+](C)CCN(CC1=CC=CO1)C(=O)CC1=CC=C(C(=O)[O-])C(F)=C1	REAL300004442247	0	46	0.0	-86.67	380.46	10.41	-76.26
C[NH+](C)CCN(CC1=CC=CO1)C(=O)[C@H]1[C@@H](C(=O)[O-])C1(C)C	REAL300004442248	0	46	0.0	-64.95	352.69	9.04	-55.91
C[NH+](C)CCN(CC1=CC=CO1)C(=O)C1=C2CCCCC2=C(C(=O)[O-])S1	REAL300004442249	0	50	0.0	-66.18	390.75	10.47	-55.71
CN(CC(O)CN1CCOCC1)C(=O)C[N@@H+]1CCCC(C(=O)[O-])C1	REAL300004442329	0	53	0.0	-45.65	379.22	3.06	-42.59
CN(CC(O)CN1CCOCC1)C(=O)C[N@H+]1CCCC(C(=O)[O-])C1	REAL300004442329	1	53	0.0	-50.41	387.17	2.63	-47.78
C[NH+](C)CCN(CC1=CC=CS1)C(=O)C1=CC=C(C(=O)[O-])C=C1	REAL300004442381	0	43	0.0	-74.73	355.30	10.15	-64.58
C[NH+](C)CCN(CC1=CC=CS1)C(=O)C1=CC=CC(OCC(=O)[O-])=C1	REAL300004442382	0	47	0.0	-97.01	386.42	10.42	-86.59
C[NH+](C)CCN(CC1=CC=CS1)C(=O)C1=CC=CC(C(=O)[O-])=C1	REAL300004442383	0	43	0.0	-100.36	354.66	10.03	-90.33
C[NH+](C)CCN(CC1=CC=CS1)C(=O)C1=CC=C(C(=O)[O-])S1	REAL300004442384	0	40	0.0	-67.08	345.63	9.14	-57.94
C[NH+](C)CCN(CC1=CC=CS1)C(=O)C1=CC=CC(C(=O)[O-])=N1	REAL300004442385	0	42	0.0	-65.77	347.36	9.74	-56.03
C[NH+](C)CCN(CC1=CC=CS1)C(=O)CCC1=CC=C(C(=O)[O-])C=C1	REAL300004442386	0	49	0.0	-82.40	404.12	12.02	-70.38
C[NH+](C)CCN(CC1=CC=CS1)C(=O)C1=CC=NC(C(=O)[O-])=C1	REAL300004442387	0	42	0.0	-79.27	348.64	8.20	-71.07
C[NH+](C)CCN(CC1=CC=CS1)C(=O)C=CC1=CC=C(C(=O)[O-])C=C1	REAL300004442388	0	47	0.0	-81.34	394.66	11.82	-69.52
C[NH+](C)CCN(CC1=CC=CS1)C(=O)C1=CC(C(=O)[O-])=CC([N+](=O)[O-])=C1	REAL300004442389	0	45	0.0	-84.70	380.37	10.88	-73.82
C[NH+](C)CCN(CC1=CC=CS1)C(=O)C1=CC(C(=O)[O-])=CC([N+](=O)[O-])=C1	REAL300004442390	0	45	0.0	-84.70	380.37	10.88	-73.82
C[NH+](C)CCN(CC1=CC=CS1)C(=O)C1=CC=C(C(=O)[O-])O1	REAL300004442391	0	40	0.0	-71.76	340.67	9.07	-62.69
C[NH+](C)CCN(CC1=CC=CS1)C(=O)CCC1=CC=CC=C1C(=O)[O-]	REAL300004442392	0	49	0.0	-77.29	395.55	11.74	-65.55
CC1=CC(C(=O)N(CC[NH+](C)C)CC2=CC=CS2)=CC(C)=C1OCC(=O)[O-]	REAL300004442393	0	53	0.0	-84.49	423.98	11.62	-72.87
C[NH+](C)CCN(CC1=CC=CS1)C(=O)CC1=CC=CC(C(=O)[O-])=C1	REAL300004442394	0	46	0.0	-77.05	375.89	10.95	-66.10
C[NH+](C)CCN(CC1=CC=CS1)C(=O)C1CCCC(C(=O)[O-])C1	REAL300004442395	0	49	0.0	-96.07	373.18	10.34	-85.73
C[NH+](C)CCN(CC1=CC=CS1)C(=O)C1=CC=C(C(=O)[O-])N=C1	REAL300004442396	0	42	0.0	-78.43	348.43	8.05	-70.38
C[NH+](C)CCN(CC1=CC=CS1)C(=O)C1=CC=C(C(=O)[O-])C=N1	REAL300004442397	0	42	0.0	-62.26	354.36	9.78	-52.48
C[NH+](C)CCN(CC1=CC=CS1)C(=O)CC(C)(C)CC(=O)[O-]	REAL300004442398	0	48	0.0	-78.59	370.35	10.06	-68.53
C[NH+](C)CCN(CC1=CC=CS1)C(=O)C1=CC=C(C(=O)[O-])C=C1F	REAL300004442399	0	43	0.0	-82.58	360.67	10.15	-72.43
C[NH+](C)CCN(CC1=CC=CS1)C(=O)C1=CN=C(C(=O)[O-])C=N1	REAL300004442400	0	41	0.0	-67.34	341.42	7.81	-59.53
C[NH+](C)CCN(CC1=CC=CS1)C(=O)[C@H]1CC[C@H](C(=O)[O-])CC1	REAL300004442401	0	49	0.0	-78.48	381.80	10.52	-67.96
C[NH+](C)CCN(CC1=CC=CS1)C(=O)C1CCC(C(=O)[O-])CC1	REAL300004442402	0	49	0.0	-79.34	383.23	10.56	-68.78
C[NH+](C)CCN(CC1=CC=CS1)C(=O)CC1=CC=C(C(=O)[O-])C=C1	REAL300004442403	0	46	0.0	-84.19	382.73	11.22	-72.97
C[NH+](C)CCN(CC1=CC=CS1)C(=O)CN1C=C(C(=O)[O-])N=N1	REAL300004442404	0	42	0.0	-100.89	363.02	7.24	-93.65
CC1=NC(C(=O)N(CC[NH+](C)C)CC2=CC=CS2)=CC=C1C(=O)[O-]	REAL300004442405	0	45	0.0	-63.33	364.82	10.41	-52.92
C[NH+](C)CCN(CC1=CC=CS1)C(=O)C1=CC=C(C(=O)[O-])C=C1	REAL300004442406	0	43	0.0	-74.73	355.30	10.15	-64.58
C[NH+](C)CCN(CC1=CC=CS1)C(=O)[C@H]1CC[C@@H](C(=O)[O-])C1	REAL300004442407	0	46	0.0	-89.24	366.19	10.04	-79.20
C[NH+](C)CCN(CC1=CC=CS1)C(=O)C1=CC=CC(CC(=O)[O-])=C1	REAL300004442408	0	46	0.0	-74.54	375.08	10.63	-63.91
C[NH+](C)CCN(CC1=CC=CS1)C(=O)C1=C(CC(=O)[O-])OC=C1	REAL300004442409	0	43	0.0	-65.12	361.24	9.15	-55.97
CC1=COC(CC(=O)[O-])=C1C(=O)N(CC[NH+](C)C)CC1=CC=CS1	REAL300004442410	0	46	0.0	-52.95	373.30	9.57	-43.38
C[NH+](C)CCN(CC1=CC=CS1)C(=O)C1=CC(C(=O)[O-])=CC=N1	REAL300004442411	0	42	0.0	-82.82	354.46	9.82	-73.00
C[NH+](C)CCN(CC1=CC=CS1)C(=O)CC1CCC(C(=O)[O-])CC1	REAL300004442412	0	52	0.0	-93.27	405.99	11.57	-81.70
C[NH+](C)CCN(CC1=CC=CS1)C(=O)CC(C)(C)CC(=O)[O-]	REAL300004442413	0	48	0.0	-78.59	370.35	10.06	-68.53
CC(CC(=O)[O-])CC(=O)N(CC[NH+](C)C)CC1=CC=CS1	REAL300004442414	0	45	0.0	-72.96	356.43	9.54	-63.42
C[NH+](C)CCN(CC1=CC=CS1)C(=O)C1=CC=NC2=C(C(=O)[O-])C=NN21	REAL300004442415	0	45	0.0	-101.80	387.85	9.46	-92.34
C[NH+](C)CCN(CC1=CC=CS1)C(=O)C1=C(CC(=O)[O-])C2=CC=CC=C2N1	REAL300004442416	0	50	0.0	-57.49	410.49	11.17	-46.32
C[NH+](C)CCN(CC1=CC=CS1)C(=O)C1=NOC(C(=O)[O-])=C1	REAL300004442417	0	39	0.0	-62.01	335.28	8.45	-53.56
CC1=C(C(=O)N(CC[NH+](C)C)CC2=CC=CS2)C=C(C(=O)[O-])O1	REAL300004442418	0	43	0.0	-75.05	366.59	9.60	-65.45
CC1=C(C(=O)[O-])OC(C(=O)N(CC[NH+](C)C)CC2=CC=CS2)=C1	REAL300004442419	0	43	0.0	-48.55	361.96	9.65	-38.90
C[NH+](C)CCN(CC1=CC=CS1)C(=O)CN1C=C(C(=O)[O-])C=N1	REAL300004442420	0	43	0.0	-79.33	363.77	8.56	-70.77
C[NH+](C)CCN(CC1=CC=CS1)C(=O)C1=CC=C(C=CC(=O)[O-])O1	REAL300004442421	0	44	0.0	-74.27	374.12	10.34	-63.93
C[NH+](C)CCN(CC1=CC=CS1)C(=O)C1=CC=C(OCC(=O)[O-])C=C1	REAL300004442422	0	47	0.0	-78.02	386.30	10.45	-67.57
C[NH+](C)CCN(CC1=CC=CS1)C(=O)CCSCC(=O)[O-]	REAL300004442423	0	43	0.0	-71.28	366.85	9.68	-61.60
C[NH+](C)CCN(CC1=CC=CS1)C(=O)C1=CC=C(C(=O)[O-])C=N1	REAL300004442424	0	42	0.0	-62.26	354.36	9.78	-52.48
C[NH+](C)CCN(CC1=CC=CS1)C(=O)COCC(=O)[O-]	REAL300004442425	0	40	0.0	-74.86	335.95	8.36	-66.50
CN1N=C(C(=O)[O-])C=C1C(=O)N(CC[NH+](C)C)CC1=CC=CS1	REAL300004442426	0	43	0.0	-78.11	355.64	7.57	-70.54
C[C@@H]1C[C@H](C(=O)N(CC[NH+](C)C)CC2=CC=CS2)O[C@H]1C(=O)[O-]	REAL300004442427	0	47	0.0	-82.71	373.41	9.76	-72.95
C[NH+](C)CCN(CC1=CC=CS1)C(=O)C1=CC=C(CC(=O)[O-])C=C1	REAL300004442428	0	46	0.0	-72.74	375.02	10.80	-61.94
C[NH+](C)CCN(CC1=CC=CS1)C(=O)C1=CC=C(C=CC(=O)[O-])C=C1	REAL300004442429	0	47	0.0	-83.07	387.85	11.44	-71.63
C[NH+](C)CCN(CC1=CC=CS1)C(=O)C=CC1=CC(C(=O)[O-])=CO1	REAL300004442430	0	44	0.0	-77.85	379.19	10.06	-67.79
C[NH+](C)CCN(CC1=CC=CS1)C(=O)COCC1=C(C(=O)[O-])N=CO1	REAL300004442431	0	46	0.0	-88.26	390.82	6.30	-81.96
C[NH+](C)CCN(CC1=CC=CS1)C(=O)C=CC1=CC=C(C(=O)[O-])O1	REAL300004442432	0	44	0.0	-78.13	380.78	10.41	-67.72
C[NH+](C)CCN(CC1=CC=CS1)C(=O)[C@H]1CC[C@@H](C(=O)[O-])C1	REAL300004442433	0	46	0.0	-89.24	366.19	10.04	-79.20
CC1=CC=C(C(=O)N(CC[NH+](C)C)CC2=CC=CS2)C=C1C(=O)[O-]	REAL300004442434	0	46	0.0	-100.29	370.49	10.57	-89.72
C[NH+](C)CCN(CC1=CC=CS1)C(=O)C1=CN=CC(C(=O)[O-])=C1	REAL300004442435	0	42	0.0	-71.27	347.95	7.98	-63.29
CC1=NC=C(C(=O)[O-])C=C1C(=O)N(CC[NH+](C)C)CC1=CC=CS1	REAL300004442436	0	45	0.0	-69.25	375.17	9.17	-60.08
C[NH+](C)CCN(CC1=CC=CS1)C(=O)CN1C=CC(C(=O)[O-])=N1	REAL300004442437	0	43	0.0	-85.42	364.16	8.65	-76.77
C[NH+](C)CCN(CC1=CC=CS1)C(=O)CCCN1C=CC(C(=O)[O-])=N1	REAL300004442438	0	49	0.0	-86.37	400.99	9.83	-76.54
C[NH+](C)CCN(CC1=CC=CS1)C(=O)[C@H]1CC[C@H]1C(=O)[O-]	REAL300004442439	0	43	0.0	-73.66	345.86	9.46	-64.20
C[NH+](C)CCN(CC1=CC=CS1)C(=O)[C@H]1CC[C@@H](CCC(=O)[O-])O1	REAL300004442440	0	50	0.0	-96.44	403.07	10.46	-85.98
C[NH+](C)CCN(CC1=CC=CS1)C(=O)CC[C@@H]1C[C@H](C(=O)[O-])CO1	REAL300004442441	0	50	0.0	-73.88	395.60	9.12	-64.76
C[NH+](C)CCN(CC1=CC=CS1)C(=O)[C@H]1CC[C@H]1C(=O)[O-]	REAL300004442442	0	43	0.0	-73.66	345.86	9.46	-64.20
CC1=C(C(=O)N(CC[NH+](C)C)CC2=CC=CS2)OC(C(=O)[O-])=C1	REAL300004442443	0	43	0.0	-72.25	358.71	9.75	-62.50
C[NH+](C)CCN(CC1=CC=CS1)C(=O)[C@@H]1C2C=CC(CC2)[C@@H]1C(=O)[O-]	REAL300004442444	0	51	0.0	-72.88	389.73	11.86	-61.02
CC(C)C(C(=O)[O-])C(=O)N(CC[NH+](C)C)CC1=CC=CS1	REAL300004442445	0	45	0.0	-62.48	360.49	9.41	-53.07
C[NH+](C)CCN(CC1=CC=CS1)C(=O)[C@H]1CCCC[C@H]1C(=O)[O-]	REAL300004442446	0	49	0.0	-75.80	370.60	11.05	-64.75
C[NH+](C)CCN(CC1=CC=CS1)C(=O)CN1CCCC(C(=O)[O-])C1	REAL300004442447	1	51	0.0	-74.87	400.38	8.60	-66.27
C[NH+](C)CCN(CC1=CC=CS1)C(=O)C1=C(CC(=O)[O-])C2=CC=CC=C2N1	REAL300004442448	0	50	0.0	-57.49	410.49	11.17	-46.32
C[NH+](C)CCN(CC1=CC=CS1)C(=O)CN1C=C(C(=O)[O-])C2=CC=CC=C21	REAL300004442449	0	50	0.0	-100.25	419.22	12.70	-87.55
C[NH+](C)CCN(CC1=CC=CS1)C(=O)C1CC2(CC2C(=O)[O-])C1	REAL300004442450	0	47	0.0	-98.27	375.57	11.62	-86.65
C[NH+](C)CCN(CC1=CC=CS1)C(=O)[C@H]1C[C@@H](C(=O)[O-])C1	REAL300004442451	0	43	0.0	-75.98	345.93	9.35	-66.63
CC(C)[C@@]1(C(=O)[O-])C[C@@H]1C(=O)N(CC[NH+](C)C)CC1=CC=CS1	REAL300004442452	0	49	0.0	-76.76	384.48	11.44	-65.32
CC1=CC=C(C(=O)[O-])C=C1C(=O)N(CC[NH+](C)C)CC1=CC=CS1	REAL300004442453	0	46	0.0	-69.23	381.14	11.03	-58.20
C[NH+](C)CCN(CC1=CC=CS1)C(=O)C1CC(C)(C(=O)[O-])C1	REAL300004442454	0	46	0.0	-81.55	361.48	9.72	-71.83
C[NH+](C)CCN(CC1=CC=CS1)C(=O)C1=CC(C(=O)[O-])=NN1	REAL300004442455	0	40	0.0	-83.66	336.66	7.22	-76.44
CC1=C(C(=O)[O-])C=NC=C1C(=O)N(CC[NH+](C)C)CC1=CC=CS1	REAL300004442456	0	45	0.0	-80.00	372.07	9.01	-70.99
CCCC(C(=O)[O-])C(=O)N(CC[NH+](C)C)CC1=CC=CS1	REAL300004442457	0	45	0.0	-63.61	362.23	9.54	-54.07
CC1=CC(C(=O)[O-])=CC=C1C(=O)N(CC[NH+](C)C)CC1=CC=CS1	REAL300004442458	0	46	0.0	-81.51	377.70	10.84	-70.67
C[NH+](C)CCN(CC1=CC=CS1)C(=O)C1=CC=C(C(=O)[O-])C=C1Cl	REAL300004442459	0	43	0.0	-72.20	366.61	10.44	-61.76
C[NH+](C)CCN(CC1=CC=CS1)C(=O)C1CC2(CC(C(=O)[O-])C2)C1	REAL300004442460	0	50	0.0	-84.43	396.95	11.28	-73.15
COC1=CC(C(=O)[O-])=NC(C(=O)N(CC[NH+](C)C)CC2=CC=CS2)=C1	REAL300004442461	0	46	0.0	-64.50	377.03	9.07	-55.43
CN1C(C(=O)[O-])=CC=C1C(=O)N(CC[NH+](C)C)CC1=CC=CS1	REAL300004442462	0	44	0.0	-77.22	350.21	9.05	-68.17
C[NH+](C)CCN(CC1=CC=CS1)C(=O)C1=CC=C(CCC(=O)[O-])C=C1	REAL300004442463	0	49	0.0	-78.07	396.42	11.60	-66.47
C[NH+](C)CCN(CC1=CC=CS1)C(=O)CC1(CC(=O)[O-])CC1	REAL300004442464	0	46	0.0	-63.29	369.89	10.30	-52.99
C[NH+](C)CCN(CC1=CC=CS1)C(=O)C1CC2(C1)C(C(=O)[O-])C2(F)F	REAL300004442465	0	47	0.0	-72.02	386.27	11.63	-60.39
C[NH+](C)CCN(CC1=CC=CS1)C(=O)C1=CSC(C(=O)[O-])=N1	REAL300004442466	0	39	0.0	-39.46	344.13	8.67	-30.79
COC(C(=O)[O-])C(=O)N(CC[NH+](C)C)CC1=CC=CS1	REAL300004442467	0	40	0.0	-54.43	326.58	7.73	-46.70
C[NH+](C)CCN(CC1=CC=CS1)C(=O)[C@@]1(C)C[C@H]1C(=O)[O-]	REAL300004442468	0	43	0.0	-73.64	339.16	9.70	-63.94
CC1=C(C(=O)N(CC[NH+](C)C)CC2=CC=CS2)C=C(C(=O)[O-])S1	REAL300004442469	0	43	0.0	-70.05	375.93	10.27	-59.78
C[NH+](C)CCN(CC1=CC=CS1)C(=O)C1=CC2=C(SC(C(=O)[O-])=C2)S1	REAL300004442470	0	43	0.0	-83.80	378.45	10.87	-72.93
COC1=CC(C(=O)[O-])=C(Cl)C(C(=O)N(CC[NH+](C)C)CC2=CC=CS2)=C1	REAL300004442471	0	47	0.0	-83.32	403.71	10.03	-73.29
C[NH+](C)CCN(CC1=CC=CS1)C(=O)C1=CC2=C(C(=O)[O-])C=CC=C2S1	REAL300004442472	0	46	0.0	-85.94	383.82	11.58	-74.36
C[NH+](C)CCN(CC1=CC=CS1)C(=O)CCC1=CC=CN=C1C(=O)[O-]	REAL300004442473	0	48	0.0	-82.35	391.69	9.99	-72.36
C[NH+](C)CCN(CC1=CC=CS1)C(=O)/C=C/C1=CC=C(C(=O)[O-])C=C1	REAL300004442474	0	47	0.0	-86.16	396.74	11.86	-74.30
C[NH+](C)CCN(CC1=CC=CS1)C(=O)C1=CC2=C(N1)C(C(=O)[O-])=CS2	REAL300004442475	0	44	0.0	-71.52	375.36	10.32	-61.20
C[NH+](C)CCN(CC1=CC=CS1)C(=O)C1=CC2=C(C=C(C(=O)[O-])S2)N1	REAL300004442476	0	44	0.0	-81.58	377.89	10.26	-71.32
C[NH+](C)CCN(CC1=CC=CS1)C(=O)C1=CC2=C(N1)C(C(=O)[O-])=CO2	REAL300004442477	0	44	0.0	-77.98	368.97	9.27	-68.71
CC1=C(C(=O)[O-])C=CC=C1C(=O)N(CC[NH+](C)C)CC1=CC=CS1	REAL300004442478	0	46	0.0	-76.94	375.74	10.88	-66.06
C[NH+](C)CCN(CC1=CC=CS1)C(=O)C=CC1=CC=C(C(=O)[O-])N=C1	REAL300004442479	0	46	0.0	-83.42	390.47	10.04	-73.38
C[NH+](C)CCN(CC1=CC=CS1)C(=O)C1=CC(C(=O)[O-])=CS1	REAL300004442480	0	40	0.0	-93.39	344.61	8.95	-84.44
C[NH+](C)CCN(CC1=CC=CS1)C(=O)[C@@H]1[C@H]2CC[C@H](O2)[C@@H]1C(=O)[O-]	REAL300004442481	0	48	0.0	-55.86	377.22	9.20	-46.66
C[NH+](C)CCN(CC1=CC=CS1)C(=O)C1=CC=CC2=C(C(=O)[O-])C=CC=C12	REAL300004442482	0	49	0.0	-77.84	402.16	12.46	-65.38
CC(C)[C@]1(C(=O)N(CC[NH+](C)C)CC2=CC=CS2)C[C@H]1C(=O)[O-]	REAL300004442483	0	49	0.0	-65.29	365.45	10.58	-54.71
CC1=CC(C(=O)[O-])=CC=C1CC(=O)N(CC[NH+](C)C)CC1=CC=CS1	REAL300004442484	0	49	0.0	-84.12	398.39	11.64	-72.48
C[NH+](C)CCN(CC1=CC=CS1)C(=O)CC1=CC(C(=O)[O-])=CS1	REAL300004442485	0	43	0.0	-84.70	374.27	10.34	-74.36
C[NH+](C)CCN(CC1=CC=CS1)C(=O)CC1=CC=C(C(=O)[O-])C(F)=C1	REAL300004442486	0	46	0.0	-87.74	387.28	11.26	-76.48
C[NH+](C)CCN(CC1=CC=CS1)C(=O)[C@H]1[C@@H](C(=O)[O-])C1(C)C	REAL300004442487	0	46	0.0	-58.27	365.00	10.04	-48.23
C[NH+](C)CCN(CC1=CC=CS1)C(=O)C1=C2CCCCC2=C(C(=O)[O-])S1	REAL300004442488	0	50	0.0	-81.18	397.60	11.82	-69.36
CC1=CC=C(CN(CCO)C(=O)C[N@@H+]2CCCC(C(=O)[O-])C2)C=C1	REAL300004442554	0	50	0.0	-45.03	377.58	7.43	-37.60
CC1=CC=C(CN(CCO)C(=O)C[N@H+]2CCCC(C(=O)[O-])C2)C=C1	REAL300004442554	1	50	0.0	-44.50	376.38	7.40	-37.10
O=C([O-])C1CCC[N@@H+](CC(=O)N2CCC3(O)CCCCC3C2)C1	REAL300004442685	0	51	0.0	-44.19	356.25	6.28	-37.91
O=C([O-])C1CCC[N@H+](CC(=O)N2CCC3(O)CCCCC3C2)C1	REAL300004442685	1	51	0.0	-43.84	355.83	6.27	-37.57
CN(CC1CCC[N@@H+]1C)C(=O)C1=CC=CC(OCC(=O)[O-])=C1	REAL300004442777	0	44	0.0	-79.58	332.77	9.09	-70.49
CN(CC1CCC[N@H+]1C)C(=O)C1=CC=CC(OCC(=O)[O-])=C1	REAL300004442777	1	44	0.0	-58.56	340.24	8.71	-49.85
CN(CC1CCC[N@@H+]1C)C(=O)C1CCCN1S(=O)(=O)C1=CC=C(C(=O)[O-])O1	REAL300004442778	0	52	0.0	-74.85	410.56	6.50	-68.35
CN(CC1CCC[N@H+]1C)C(=O)C1CCCN1S(=O)(=O)C1=CC=C(C(=O)[O-])O1	REAL300004442778	1	52	0.0	-54.37	404.25	7.75	-46.62
CN(CC1CCC[N@@H+]1C)C(=O)C1=CC=CC=C1SCC1=C(C(=O)[O-])C=CO1	REAL300004442779	0	51	0.0	-85.71	399.68	10.82	-74.89
CN(CC1CCC[N@H+]1C)C(=O)C1=CC=CC=C1SCC1=C(C(=O)[O-])C=CO1	REAL300004442779	1	51	0.0	-78.13	398.73	10.72	-67.41
CC(SC1=CC=CC=C1C(=O)N(C)CC1CCC[N@@H+]1C)C(=O)[O-]	REAL300004442780	0	47	0.0	-71.85	356.97	9.57	-62.28
CC(SC1=CC=CC=C1C(=O)N(C)CC1CCC[N@H+]1C)C(=O)[O-]	REAL300004442780	1	47	0.0	-71.62	360.16	9.67	-61.95
CCOC1=CC(C(=O)N(C)CC2CCC[N@@H+]2C)=CC=C1OCC(=O)[O-]	REAL300004442781	0	51	0.0	-77.80	383.79	9.78	-68.02
CCOC1=CC(C(=O)N(C)CC2CCC[N@H+]2C)=CC=C1OCC(=O)[O-]	REAL300004442781	1	51	0.0	-76.63	391.82	9.15	-67.48
CN(CC1CCC[N@@H+]1C)C(=O)CCC1=CC=C(C(=O)[O-])C=C1	REAL300004442782	0	46	0.0	-69.92	351.27	10.91	-59.01
CN(CC1CCC[N@H+]1C)C(=O)CCC1=CC=C(C(=O)[O-])C=C1	REAL300004442782	1	46	0.0	-75.03	352.72	9.62	-65.41
CN(CC1CCC[N@@H+]1C)C(=O)C=CC1=CC=C(C(=O)[O-])C=C1	REAL300004442783	0	44	0.0	-67.86	338.91	10.59	-57.27
CN(CC1CCC[N@H+]1C)C(=O)C=CC1=CC=C(C(=O)[O-])C=C1	REAL300004442783	1	44	0.0	-68.23	345.03	10.07	-58.16
CN(CC1CCC[N@@H+]1C)C(=O)CNS(=O)(=O)C1=CC=C(C(=O)[O-])C=C1	REAL300004442784	0	48	0.0	-74.94	383.65	4.63	-70.31
CN(CC1CCC[N@H+]1C)C(=O)CNS(=O)(=O)C1=CC=C(C(=O)[O-])C=C1	REAL300004442784	1	48	0.0	-72.90	385.88	4.52	-68.38
CN(CC1CCC[N@@H+]1C)C(=O)C1=CC(C(=O)[O-])=CC([N+](=O)[O-])=C1	REAL300004442785	0	42	0.0	-73.90	329.84	9.48	-64.42
CN(CC1CCC[N@H+]1C)C(=O)C1=CC(C(=O)[O-])=CC([N+](=O)[O-])=C1	REAL300004442785	1	42	0.0	-54.65	334.86	9.17	-45.48
CC1=NN(C2=CC=C(C(=O)N(C)CC3CCC[N@@H+]3C)C=C2)C(C)=C1CCC(=O)[O-]	REAL300004442786	0	59	0.0	-77.38	443.64	11.54	-65.84
CC1=NN(C2=CC=C(C(=O)N(C)CC3CCC[N@H+]3C)C=C2)C(C)=C1CCC(=O)[O-]	REAL300004442786	1	59	0.0	-74.64	442.41	11.46	-63.18
CN(CC1CCC[N@@H+]1C)C(=O)C1=CC(C(=O)[O-])=CC([N+](=O)[O-])=C1	REAL300004442787	0	42	0.0	-73.90	329.84	9.48	-64.42
CN(CC1CCC[N@H+]1C)C(=O)C1=CC(C(=O)[O-])=CC([N+](=O)[O-])=C1	REAL300004442787	1	42	0.0	-54.65	334.86	9.17	-45.48
CC1=C(C(=O)[O-])C=NN1C1=CC=C(C(=O)N(C)CC2CCC[N@@H+]2C)C=C1	REAL300004442788	0	50	0.0	-78.35	378.67	9.43	-68.92
CC1=C(C(=O)[O-])C=NN1C1=CC=C(C(=O)N(C)CC2CCC[N@H+]2C)C=C1	REAL300004442788	1	50	0.0	-78.07	377.80	10.34	-67.73
CN(CC1CCC[N@@H+]1C)C(=O)C1=CC(C(=O)[O-])=NN1C1=CC=CC=C1	REAL300004442789	0	47	0.0	-66.76	357.95	10.10	-56.66
CN(CC1CCC[N@H+]1C)C(=O)C1=CC(C(=O)[O-])=NN1C1=CC=CC=C1	REAL300004442789	1	47	0.0	-76.25	357.66	8.85	-67.40
CN(CC1CCC[N@@H+]1C)C(=O)CCC1=CC=CC=C1C(=O)[O-]	REAL300004442790	0	46	0.0	-61.73	342.65	10.62	-51.11
CN(CC1CCC[N@H+]1C)C(=O)CCC1=CC=CC=C1C(=O)[O-]	REAL300004442790	1	46	0.0	-46.39	348.40	10.17	-36.22
CC1=CC(C(=O)N(C)CC2CCC[N@@H+]2C)=CC(C)=C1OCC(=O)[O-]	REAL300004442791	0	50	0.0	-78.36	375.58	9.53	-68.83
CC1=CC(C(=O)N(C)CC2CCC[N@H+]2C)=CC(C)=C1OCC(=O)[O-]	REAL300004442791	1	50	0.0	-73.47	375.44	9.54	-63.93
CN(CC1CCC[N@@H+]1C)C(=O)C1=CC(Br)=CC(C(=O)[O-])=C1	REAL300004442792	0	40	0.0	-74.83	322.98	9.41	-65.42
CN(CC1CCC[N@H+]1C)C(=O)C1=CC(Br)=CC(C(=O)[O-])=C1	REAL300004442792	1	40	0.0	-60.92	327.97	9.12	-51.80
CN(CC1CCC[N@@H+]1C)C(=O)C1=CC=CC=C1C1=CC=CC=C1C(=O)[O-]	REAL300004442793	0	50	0.0	-55.93	372.74	10.98	-44.95
CN(CC1CCC[N@H+]1C)C(=O)C1=CC=CC=C1C1=CC=CC=C1C(=O)[O-]	REAL300004442793	1	50	0.0	-52.71	357.37	10.59	-42.12
CN(CC1CCC[N@@H+]1C)C(=O)C12CCC(C(=O)[O-])(CC1)CC2	REAL300004442794	0	50	0.0	-76.11	340.06	8.64	-67.47
CN(CC1CCC[N@H+]1C)C(=O)C12CCC(C(=O)[O-])(CC1)CC2	REAL300004442794	1	50	0.0	-66.09	336.03	9.61	-56.48
CN(CC1CCC[N@@H+]1C)C(=O)C1=CC=NC2=C(C(=O)[O-])C=NN21	REAL300004442795	0	42	0.0	-90.71	334.89	7.01	-83.70
CN(CC1CCC[N@H+]1C)C(=O)C1=CC=NC2=C(C(=O)[O-])C=NN21	REAL300004442795	1	42	0.0	-81.24	327.44	7.38	-73.86
CN(CC1CCC[N@@H+]1C)C(=O)C1=C(CC(=O)[O-])C2=CC=CC=C2N1	REAL300004442796	0	47	0.0	-74.56	353.27	9.20	-65.36
CN(CC1CCC[N@H+]1C)C(=O)C1=C(CC(=O)[O-])C2=CC=CC=C2N1	REAL300004442796	1	47	0.0	-76.53	353.21	9.07	-67.46
CN(CC1CCC[N@@H+]1C)C(=O)CC1CCCC2=CC=C(C(=O)[O-])C=C21	REAL300004442797	0	53	0.0	-71.72	384.02	11.18	-60.54
CN(CC1CCC[N@H+]1C)C(=O)CC1CCCC2=CC=C(C(=O)[O-])C=C21	REAL300004442797	1	53	0.0	-71.54	384.46	12.10	-59.44
CN(CC1CCC[N@@H+]1C)C(=O)C1=CC=C(OCC(=O)[O-])C=C1	REAL300004442798	0	44	0.0	-63.78	332.37	9.30	-54.48
CN(CC1CCC[N@H+]1C)C(=O)C1=CC=C(OCC(=O)[O-])C=C1	REAL300004442798	1	44	0.0	-72.06	340.21	8.73	-63.33
CN(CC1CCC[N@@H+]1C)C(=O)C1CC(C(=O)[O-])=NN1C1=CC=CC=C1	REAL300004442799	0	49	0.0	-83.88	369.00	9.62	-74.26
CN(CC1CCC[N@H+]1C)C(=O)C1CC(C(=O)[O-])=NN1C1=CC=CC=C1	REAL300004442799	1	49	0.0	-80.35	376.26	8.72	-71.63
CN(CC1CCC[N@@H+]1C)C(=O)C1=CC=C(C=CC(=O)[O-])C=C1	REAL300004442800	0	44	0.0	-68.54	333.45	10.30	-58.24
CN(CC1CCC[N@H+]1C)C(=O)C1=CC=C(C=CC(=O)[O-])C=C1	REAL300004442800	1	44	0.0	-65.21	333.06	10.37	-54.84
CN(CC1CCC[N@@H+]1C)C(=O)C1=CC=CC=C1CCC(=O)[O-]	REAL300004442801	0	46	0.0	-62.93	343.72	9.34	-53.59
CN(CC1CCC[N@H+]1C)C(=O)C1=CC=CC=C1CCC(=O)[O-]	REAL300004442801	1	46	0.0	-65.94	341.94	9.25	-56.69
CN(CC1CCC[N@@H+]1C)C(=O)COCC1=C(C(=O)[O-])N=CO1	REAL300004442802	0	43	0.0	-71.16	337.35	5.08	-66.08
CN(CC1CCC[N@H+]1C)C(=O)COCC1=C(C(=O)[O-])N=CO1	REAL300004442802	1	43	0.0	-63.45	343.64	4.65	-58.80
CN(CC1CCC[N@@H+]1C)C(=O)CCCN1C=CC(C(=O)[O-])=N1	REAL300004442803	0	46	0.0	-75.46	354.90	8.96	-66.50
CN(CC1CCC[N@H+]1C)C(=O)CCCN1C=CC(C(=O)[O-])=N1	REAL300004442803	1	46	0.0	-85.07	356.34	7.67	-77.40
CN(CC1CCC[N@@H+]1C)C(=O)[C@@H]1C2C=CC(CC2)[C@@H]1C(=O)[O-]	REAL300004442804	0	48	0.0	-50.66	324.59	9.11	-41.55
CN(CC1CCC[N@H+]1C)C(=O)[C@@H]1C2C=CC(CC2)[C@@H]1C(=O)[O-]	REAL300004442804	1	48	0.0	-78.79	327.50	9.33	-69.46
CN(CC1CCC[N@@H+]1C)C(=O)C1(C(=O)[O-])CC1C1=CC=CC=C1	REAL300004442805	0	47	0.0	-34.19	339.00	10.86	-23.33
CN(CC1CCC[N@H+]1C)C(=O)C1(C(=O)[O-])CC1C1=CC=CC=C1	REAL300004442805	1	47	0.0	-57.47	353.92	10.20	-47.27
CN(CC1CCC[N@@H+]1C)C(=O)C1=C(CC(=O)[O-])C2=CC=CC=C2N1	REAL300004442806	0	47	0.0	-74.56	353.27	9.20	-65.36
CN(CC1CCC[N@H+]1C)C(=O)C1=C(CC(=O)[O-])C2=CC=CC=C2N1	REAL300004442806	1	47	0.0	-76.53	353.21	9.07	-67.46
CN(CC1CCC[N@@H+]1C)C(=O)CN1C=C(C(=O)[O-])C2=CC=CC=C21	REAL300004442807	0	47	0.0	-75.77	363.22	11.52	-64.25
CN(CC1CCC[N@H+]1C)C(=O)CN1C=C(C(=O)[O-])C2=CC=CC=C21	REAL300004442807	1	47	0.0	-87.24	369.20	10.98	-76.26
CN(CC1CCC[N@@H+]1C)C(=O)C1=CC=C(C(=O)[O-])C=C1Cl	REAL300004442808	0	40	0.0	-73.25	318.29	8.41	-64.84
CN(CC1CCC[N@H+]1C)C(=O)C1=CC=C(C(=O)[O-])C=C1Cl	REAL300004442808	1	40	0.0	-72.62	316.60	8.62	-64.00
COC1=CC(C(=O)[O-])=NC(C(=O)N(C)CC2CCC[N@@H+]2C)=C1	REAL300004442809	0	43	0.0	-61.68	330.61	6.47	-55.21
COC1=CC(C(=O)[O-])=NC(C(=O)N(C)CC2CCC[N@H+]2C)=C1	REAL300004442809	1	43	0.0	-59.60	329.60	6.30	-53.30
CN(CC1CCC[N@@H+]1C)C(=O)C1=CC=C(CCC(=O)[O-])C=C1	REAL300004442810	0	46	0.0	-62.97	344.98	10.60	-52.37
CN(CC1CCC[N@H+]1C)C(=O)C1=CC=C(CCC(=O)[O-])C=C1	REAL300004442810	1	46	0.0	-71.45	352.75	10.03	-61.42
CN(CC1CCC[N@@H+]1C)C(=O)C1CC2(C1)C(C(=O)[O-])C2(F)F	REAL300004442811	0	44	0.0	-57.32	338.86	9.91	-47.41
CN(CC1CCC[N@H+]1C)C(=O)C1CC2(C1)C(C(=O)[O-])C2(F)F	REAL300004442811	1	44	0.0	-71.96	344.18	9.31	-62.65
CN(CC1CCC[N@@H+]1C)C(=O)C1=CC2=C(SC(C(=O)[O-])=C2)S1	REAL300004442812	0	40	0.0	-77.14	330.71	9.43	-67.71
CN(CC1CCC[N@H+]1C)C(=O)C1=CC2=C(SC(C(=O)[O-])=C2)S1	REAL300004442812	1	40	0.0	-77.40	330.73	8.18	-69.22
COC1=CC(C(=O)[O-])=C(Cl)C(C(=O)N(C)CC2CCC[N@@H+]2C)=C1	REAL300004442813	0	44	0.0	-72.18	339.81	8.58	-63.60
COC1=CC(C(=O)[O-])=C(Cl)C(C(=O)N(C)CC2CCC[N@H+]2C)=C1	REAL300004442813	1	44	0.0	-72.86	341.09	7.40	-65.46
CC1=C(C(=O)[O-])C=CC(F)=C1C(=O)N(C)CC1CCC[N@@H+]1C	REAL300004442814	0	43	0.0	-66.19	334.44	8.57	-57.62
CC1=C(C(=O)[O-])C=CC(F)=C1C(=O)N(C)CC1CCC[N@H+]1C	REAL300004442814	1	43	0.0	-66.94	329.36	8.52	-58.42
CN(CC1CCC[N@@H+]1C)C(=O)C1=CC2=C(C(=O)[O-])C=CC=C2S1	REAL300004442815	0	43	0.0	-85.72	335.16	9.07	-76.65
CN(CC1CCC[N@H+]1C)C(=O)C1=CC2=C(C(=O)[O-])C=CC=C2S1	REAL300004442815	1	43	0.0	-81.79	336.09	8.89	-72.90
CN(CC1CCC[N@@H+]1C)C(=O)CCC1=CC=CN=C1C(=O)[O-]	REAL300004442816	0	45	0.0	-67.34	338.82	8.86	-58.48
CN(CC1CCC[N@H+]1C)C(=O)CCC1=CC=CN=C1C(=O)[O-]	REAL300004442816	1	45	0.0	-67.08	344.64	8.42	-58.66
CN(CC1CCC[N@@H+]1C)C(=O)/C=C/C1=CC=C(C(=O)[O-])C=C1	REAL300004442817	0	44	0.0	-67.42	338.11	10.56	-56.86
CN(CC1CCC[N@H+]1C)C(=O)/C=C/C1=CC=C(C(=O)[O-])C=C1	REAL300004442817	1	44	0.0	-74.55	346.90	9.77	-64.78
CN(CC1CCC[N@@H+]1C)C(=O)C1=CC2=C(N1)C(C(=O)[O-])=CS2	REAL300004442818	0	41	0.0	-60.99	326.48	8.59	-52.40
CN(CC1CCC[N@H+]1C)C(=O)C1=CC2=C(N1)C(C(=O)[O-])=CS2	REAL300004442818	1	41	0.0	-65.56	326.67	7.41	-58.15
CN(CC1CCC[N@@H+]1C)C(=O)C1=CC2=C(C=C(C(=O)[O-])S2)N1	REAL300004442819	0	41	0.0	-73.81	326.68	8.73	-65.08
CN(CC1CCC[N@H+]1C)C(=O)C1=CC2=C(C=C(C(=O)[O-])S2)N1	REAL300004442819	1	41	0.0	-74.44	326.97	7.60	-66.84
CN(CC1CCC[N@@H+]1C)C(=O)C1=CC2=C(N1)C(C(=O)[O-])=CO2	REAL300004442820	0	41	0.0	-69.47	317.36	6.67	-62.80
CN(CC1CCC[N@H+]1C)C(=O)C1=CC2=C(N1)C(C(=O)[O-])=CO2	REAL300004442820	1	41	0.0	-66.98	317.92	6.54	-60.44
CN(CC1CCC[N@@H+]1C)C(=O)C=CC1=CC=C(C(=O)[O-])N=C1	REAL300004442821	0	43	0.0	-69.62	334.68	8.81	-60.81
CN(CC1CCC[N@H+]1C)C(=O)C=CC1=CC=C(C(=O)[O-])N=C1	REAL300004442821	1	43	0.0	-69.83	340.79	8.30	-61.53
CN(CC1CCC[N@@H+]1C)C(=O)C1=CC=CC2=C(C(=O)[O-])C=CC=C12	REAL300004442822	0	46	0.0	-74.51	343.14	11.03	-63.48
CN(CC1CCC[N@H+]1C)C(=O)C1=CC=CC2=C(C(=O)[O-])C=CC=C12	REAL300004442822	1	46	0.0	-76.96	343.71	9.84	-67.12
CC1=CC(C(=O)[O-])=CC=C1CC(=O)N(C)CC1CCC[N@@H+]1C	REAL300004442823	0	46	0.0	-85.84	347.86	10.51	-75.33
CC1=CC(C(=O)[O-])=CC=C1CC(=O)N(C)CC1CCC[N@H+]1C	REAL300004442823	1	46	0.0	-79.78	347.74	9.40	-70.38
CN(CC1CCC[N@@H+]1C)C(=O)CC1=CC=C(C(=O)[O-])C(F)=C1	REAL300004442824	0	43	0.0	-87.10	336.16	10.07	-77.03
CN(CC1CCC[N@H+]1C)C(=O)CC1=CC=C(C(=O)[O-])C(F)=C1	REAL300004442824	1	43	0.0	-86.30	334.47	9.92	-76.38
CN(CC1CCC[N@@H+]1C)C(=O)C1=C2CCCCC2=C(C(=O)[O-])S1	REAL300004442825	0	47	0.0	-67.26	350.14	10.39	-56.87
CN(CC1CCC[N@H+]1C)C(=O)C1=C2CCCCC2=C(C(=O)[O-])S1	REAL300004442825	1	47	0.0	-71.18	350.29	9.16	-62.02
CN(CC1CCC[N@@H+]1C)C(=O)C12CCC(C(=O)[O-])(CC1)CC2	REAL300004442826	0	50	0.0	-76.11	340.06	8.64	-67.47
CN(CC1CCC[N@H+]1C)C(=O)C12CCC(C(=O)[O-])(CC1)CC2	REAL300004442826	1	50	0.0	-66.09	336.03	9.61	-56.48
CC1=C(CCNC(=O)C[N@@H+]2CCCC(C(=O)[O-])C2)SC=N1	REAL300004442869	0	42	0.0	-52.45	335.91	5.92	-46.53
CC1=C(CCNC(=O)C[N@H+]2CCCC(C(=O)[O-])C2)SC=N1	REAL300004442869	1	42	0.0	-49.32	334.00	5.47	-43.85
C[NH+]1CCC(O)(CNC(=O)C2=CC=CC(OCC(=O)[O-])=C2)CC1	REAL300004442901	0	45	0.0	-85.13	353.39	4.75	-80.38
CC(SC1=CC=CC=C1C(=O)NCC1(O)CC[NH+](C)CC1)C(=O)[O-]	REAL300004442902	0	48	0.0	-86.12	375.05	6.24	-79.88
CCOC1=CC(C(=O)NCC2(O)CC[NH+](C)CC2)=CC=C1OCC(=O)[O-]	REAL300004442903	0	52	0.0	-82.19	404.37	5.43	-76.76
C[NH+]1CCC(O)(CNC(=O)CCC2=CC=C(C(=O)[O-])C=C2)CC1	REAL300004442904	0	47	0.0	-80.77	368.37	5.97	-74.80
C[NH+]1CCC(O)(CNC(=O)C=CC2=CC=C(C(=O)[O-])C=C2)CC1	REAL300004442905	0	45	0.0	-80.82	356.83	5.67	-75.15
C[NH+]1CCC(O)(CNC(=O)CNS(=O)(=O)C2=CC=C(C(=O)[O-])C=C2)CC1	REAL300004442906	0	49	0.0	-78.09	401.03	0.86	-77.23
C[NH+]1CCC(O)(CNC(=O)C2=CC(C(=O)[O-])=CC([N+](=O)[O-])=C2)CC1	REAL300004442907	0	43	0.0	-78.02	350.45	5.21	-72.81
C[NH+]1CCC(O)(CNC(=O)C2=CC(C(=O)[O-])=CC([N+](=O)[O-])=C2)CC1	REAL300004442908	0	43	0.0	-78.02	350.45	5.21	-72.81
CC1=C(C(=O)[O-])C=NN1C1=CC=C(C(=O)NCC2(O)CC[NH+](C)CC2)C=C1	REAL300004442909	0	51	0.0	-82.76	397.28	6.11	-76.65
C[NH+]1CCC(O)(CNC(=O)C2=CC(C(=O)[O-])=NN2C2=CC=CC=C2)CC1	REAL300004442910	0	48	0.0	-76.39	380.12	5.60	-70.79
C[NH+]1CCC(O)(CNC(=O)CCC2=CC=CC=C2C(=O)[O-])CC1	REAL300004442911	0	47	0.0	-75.30	359.40	5.76	-69.54
CC1=CC(C(=O)NCC2(O)CC[NH+](C)CC2)=CC(C)=C1OCC(=O)[O-]	REAL300004442912	0	51	0.0	-79.35	397.39	6.30	-73.05
C[NH+]1CCC(O)(CNC(=O)CC2=CC=CC(C(=O)[O-])=C2)CC1	REAL300004442913	0	44	0.0	-84.62	346.96	5.21	-79.41
C[NH+]1CCC(O)(CNC(=O)C2=CC=C(C(=O)[O-])C=C2F)CC1	REAL300004442914	0	41	0.0	-77.32	326.83	4.55	-72.77
C[NH+]1CCC(O)(CNC(=O)CC2=CC=C(C(=O)[O-])C=C2)CC1	REAL300004442915	0	44	0.0	-88.62	346.96	5.22	-83.40
CC1=NC(C(=O)NCC2(O)CC[NH+](C)CC2)=CC=C1C(=O)[O-]	REAL300004442916	0	43	0.0	-66.55	335.98	3.26	-63.29
C[NH+]1CCC(O)(CNC(=O)C2=CC(Br)=CC(C(=O)[O-])=C2)CC1	REAL300004442917	0	41	0.0	-80.19	343.58	5.15	-75.04
C[NH+]1CCC(O)(CNC(=O)C2=CC=CC(CC(=O)[O-])=C2)CC1	REAL300004442918	0	44	0.0	-82.39	344.50	5.24	-77.15
C[NH+]1CCC(O)(CNC(=O)C2=CC=CC=C2C2=CC=CC=C2C(=O)[O-])CC1	REAL300004442919	0	51	0.0	-81.17	388.36	7.85	-73.32
CC1=COC(CC(=O)[O-])=C1C(=O)NCC1(O)CC[NH+](C)CC1	REAL300004442920	0	44	0.0	-56.97	351.59	4.07	-52.90
C[NH+]1CCC(O)(CNC(=O)CC2CCC(C(=O)[O-])CC2)CC1	REAL300004442921	0	50	0.0	-73.37	358.74	5.21	-68.16
C[NH+]1CCC(O)(CNC(=O)C23CCC(C(=O)[O-])(CC2)C3)CC1	REAL300004442922	0	48	0.0	-85.50	356.12	4.85	-80.65
C[NH+]1CCC(O)(CNC(=O)C23CCC(C(=O)[O-])(CC2)CC3)CC1	REAL300004442923	0	51	0.0	-78.43	365.85	5.45	-72.98
C[NH+]1CCC(O)(CNC(=O)C2=CC=NC3=C(C(=O)[O-])C=NN32)CC1	REAL300004442924	0	43	0.0	-76.02	344.17	3.78	-72.24
C[NH+]1CCC(O)(CNC(=O)C2=C(CC(=O)[O-])C3=CC=CC=C3N2)CC1	REAL300004442925	0	48	0.0	-84.98	374.44	5.19	-79.79
C[NH+]1CCC(O)(CNC(=O)CC2CCCC3=CC=C(C(=O)[O-])C=C32)CC1	REAL300004442926	0	54	0.0	-73.07	401.21	7.38	-65.69
C[NH+]1CCC(O)(CNC(=O)C2=CC=C(C=CC(=O)[O-])O2)CC1	REAL300004442927	0	42	0.0	-66.77	341.86	4.07	-62.70
C[NH+]1CCC(O)(CNC(=O)C2(C(=O)[O-])CC3(CCC3)C2)CC1	REAL300004442928	0	48	0.0	-59.94	353.19	5.25	-54.69
C[NH+]1CCC(O)(CNC(=O)C2=CC=C(OCC(=O)[O-])C=C2)CC1	REAL300004442929	0	45	0.0	-76.89	353.29	4.83	-72.06
C[NH+]1CCC(O)(CNC(=O)C2CC(C(=O)[O-])=NN2C2=CC=CC=C2)CC1	REAL300004442930	0	50	0.0	-82.99	390.59	5.05	-77.94
C[C@@H]1C[C@H](C(=O)NCC2(O)CC[NH+](C)CC2)O[C@H]1C(=O)[O-]	REAL300004442931	0	45	0.0	-84.64	344.53	4.00	-80.64
C[NH+]1CCC(O)(CNC(=O)C2=CC=C(CC(=O)[O-])C=C2)CC1	REAL300004442932	0	44	0.0	-73.50	344.47	5.33	-68.17
C[NH+]1CCC(O)(CNC(=O)C2=CC=C(C=CC(=O)[O-])C=C2)CC1	REAL300004442933	0	45	0.0	-78.27	354.37	5.84	-72.43
C[NH+]1CCC(O)(CNC(=O)C=CC2=CC(C(=O)[O-])=CO2)CC1	REAL300004442934	0	42	0.0	-77.48	341.36	3.99	-73.49
C[NH+]1CCC(O)(CNC(=O)C2=CC=CC=C2CCC(=O)[O-])CC1	REAL300004442935	0	47	0.0	-85.86	357.00	5.97	-79.89
C[NH+]1CCC(O)(CNC(=O)COCC2=C(C(=O)[O-])N=CO2)CC1	REAL300004442936	0	44	0.0	-88.35	355.08	0.21	-88.14
C[NH+]1CCC(O)(CNC(=O)C=CC2=CC=C(C(=O)[O-])O2)CC1	REAL300004442937	0	42	0.0	-72.08	342.89	4.36	-67.72
CC1=CC=C(C(=O)NCC2(O)CC[NH+](C)CC2)C=C1C(=O)[O-]	REAL300004442938	0	44	0.0	-87.82	338.28	5.01	-82.81
CC1=NC=C(C(=O)[O-])C=C1C(=O)NCC1(O)CC[NH+](C)CC1	REAL300004442939	0	43	0.0	-62.06	333.75	3.42	-58.64
C[NH+]1CCC(O)(CNC(=O)CCCN2C=CC(C(=O)[O-])=N2)CC1	REAL300004442940	0	47	0.0	-97.92	371.97	4.08	-93.84
C[NH+]1CCC(O)(CNC(=O)[C@H]2CC[C@@H](CCC(=O)[O-])O2)CC1	REAL300004442941	0	48	0.0	-86.13	365.87	4.40	-81.73
C[NH+]1CCC(O)(CNC(=O)CC[C@@H]2C[C@H](C(=O)[O-])CO2)CC1	REAL300004442942	0	48	0.0	-75.85	364.47	3.29	-72.56
C[NH+]1CCC(O)(CNC(=O)[C@@H]2C3C=CC(CC3)[C@@H]2C(=O)[O-])CC1	REAL300004442943	0	49	0.0	-59.11	344.19	5.99	-53.12
C[NH+]1CCC(O)(CNC(=O)CN2CCCC(C(=O)[O-])C2)CC1	REAL300004442944	1	49	0.0	-73.96	361.47	2.59	-71.37
C[NH+]1CCC(O)(CNC(=O)C2(C(=O)[O-])CC2C2=CC=CC=C2)CC1	REAL300004442945	0	48	0.0	-59.73	364.28	6.56	-53.17
C[NH+]1CCC(O)(CNC(=O)C2=C(CC(=O)[O-])C3=CC=CC=C3N2)CC1	REAL300004442946	0	48	0.0	-84.98	374.44	5.19	-79.79
C[NH+]1CCC(O)(CNC(=O)CN2C=C(C(=O)[O-])C3=CC=CC=C32)CC1	REAL300004442947	0	48	0.0	-98.15	380.30	6.67	-91.48
CC1=CC=C(C(=O)[O-])C=C1C(=O)NCC1(O)CC[NH+](C)CC1	REAL300004442948	0	44	0.0	-63.17	338.32	5.15	-58.02
CC1=C(C(=O)[O-])C=NC=C1C(=O)NCC1(O)CC[NH+](C)CC1	REAL300004442949	0	43	0.0	-77.15	327.95	3.24	-73.91
CC1=CC(C(=O)[O-])=CC=C1C(=O)NCC1(O)CC[NH+](C)CC1	REAL300004442950	0	44	0.0	-76.63	338.32	5.22	-71.41
C[NH+]1CCC(O)(CNC(=O)C2=CC=C(C(=O)[O-])C=C2Cl)CC1	REAL300004442951	0	41	0.0	-75.69	334.79	4.98	-70.71
C[NH+]1CCC(O)(CNC(=O)C2CC3(CC(C(=O)[O-])C3)C2)CC1	REAL300004442952	0	48	0.0	-79.52	363.23	5.33	-74.19
COC1=CC(C(=O)[O-])=NC(C(=O)NCC2(O)CC[NH+](C)CC2)=C1	REAL300004442953	0	44	0.0	-60.08	350.16	2.07	-58.01
C[NH+]1CCC(O)(CNC(=O)C2=CC=C(CCC(=O)[O-])C=C2)CC1	REAL300004442954	0	47	0.0	-76.17	365.87	6.13	-70.04
C[NH+]1CCC(O)(CNC(=O)C2CC3(C2)C(C(=O)[O-])C3(F)F)CC1	REAL300004442955	0	45	0.0	-76.81	356.36	5.04	-71.77
CC1=C(C(=O)NCC2(O)CC[NH+](C)CC2)C=C(C(=O)[O-])S1	REAL300004442956	0	41	0.0	-64.84	332.74	4.33	-60.51
C[NH+]1CCC(O)(CNC(=O)C2=CC3=C(SC(C(=O)[O-])=C3)S2)CC1	REAL300004442957	0	41	0.0	-77.94	352.12	5.05	-72.89
COC1=CC(C(=O)[O-])=C(Cl)C(C(=O)NCC2(O)CC[NH+](C)CC2)=C1	REAL300004442958	0	45	0.0	-80.65	360.02	4.16	-76.49
CC1=C(C(=O)[O-])C=CC(F)=C1C(=O)NCC1(O)CC[NH+](C)CC1	REAL300004442959	0	44	0.0	-68.35	350.34	4.89	-63.46
C[NH+]1CCC(O)(CNC(=O)C2=CC3=C(C(=O)[O-])C=CC=C3S2)CC1	REAL300004442960	0	44	0.0	-86.97	357.48	5.76	-81.21
C[NH+]1CCC(O)(CNC(=O)CCC2=CC=CN=C2C(=O)[O-])CC1	REAL300004442961	0	46	0.0	-76.07	355.91	3.94	-72.13
C[NH+]1CCC(O)(CNC(=O)/C=C/C2=CC=C(C(=O)[O-])C=C2)CC1	REAL300004442962	0	45	0.0	-80.86	356.83	5.67	-75.19
C[NH+]1CCC(O)(CNC(=O)C2(C(=O)[O-])CC3(CCC3)C2)CC1	REAL300004442963	0	48	0.0	-59.94	353.19	5.25	-54.69
C[NH+]1CCC(O)(CNC(=O)C2=CC3=C(N2)C(C(=O)[O-])=CS3)CC1	REAL300004442964	0	42	0.0	-65.94	347.46	3.56	-62.38
C[NH+]1CCC(O)(CNC(=O)C2=CC3=C(C=C(C(=O)[O-])S3)N2)CC1	REAL300004442965	0	42	0.0	-77.50	347.67	3.63	-73.87
C[NH+]1CCC(O)(CNC(=O)C2=CC3=C(N2)C(C(=O)[O-])=CO3)CC1	REAL300004442966	0	42	0.0	-67.65	338.81	2.70	-64.95
CC1=C(C(=O)[O-])C=CC=C1C(=O)NCC1(O)CC[NH+](C)CC1	REAL300004442967	0	44	0.0	-84.62	332.46	5.03	-79.59
C[NH+]1CCC(O)(CNC(=O)C=CC2=CC=C(C(=O)[O-])N=C2)CC1	REAL300004442968	0	44	0.0	-81.84	352.58	3.96	-77.88
C[NH+]1CCC(O)(CNC(=O)[C@@H]2[C@H]3CC[C@H](O3)[C@@H]2C(=O)[O-])CC1	REAL300004442969	0	46	0.0	-68.85	342.64	2.72	-66.13
C[NH+]1CCC(O)(CNC(=O)C2=CC=CC3=C(C(=O)[O-])C=CC=C23)CC1	REAL300004442970	0	47	0.0	-83.50	358.31	6.55	-76.95
CC1=CC(C(=O)[O-])=CC=C1CC(=O)NCC1(O)CC[NH+](C)CC1	REAL300004442971	0	47	0.0	-90.17	363.67	5.69	-84.48
C[NH+]1CCC(O)(CNC(=O)CC2=CC(C(=O)[O-])=CS2)CC1	REAL300004442972	0	41	0.0	-84.33	338.50	4.36	-79.97
C[NH+]1CCC(O)(CNC(=O)CC2=CC=C(C(=O)[O-])C(F)=C2)CC1	REAL300004442973	0	44	0.0	-91.31	351.52	5.18	-86.13
C[NH+]1CCC(O)(CNC(=O)C2=C3CCCCC3=C(C(=O)[O-])S2)CC1	REAL300004442974	0	48	0.0	-69.05	371.31	6.02	-63.03
C[NH+]1CCC(O)(CNC(=O)C23CCC(C(=O)[O-])(CC2)CC3)CC1	REAL300004442975	0	51	0.0	-78.43	365.85	5.45	-72.98
CC(C)OCC[NH+]1CCN(C(=O)C2=CC=C(C(=O)[O-])C=C2)CC1	REAL300004442976	1	47	0.0	-74.18	360.91	8.25	-65.93
CC(C)OCC[NH+]1CCN(C(=O)C2=CC=CC(OCC(=O)[O-])=C2)CC1	REAL300004442977	1	51	0.0	-80.25	393.09	8.62	-71.63
CC(C)OCC[NH+]1CCN(C(=O)C2=CC=CC(C(=O)[O-])=C2)CC1	REAL300004442978	1	47	0.0	-84.46	360.93	8.26	-76.20
CCOC1=CC(C(=O)N2CC[NH+](CCOC(C)C)CC2)=CC=C1OCC(=O)[O-]	REAL300004442982	1	58	0.0	-79.67	444.23	9.26	-70.41
CC(C)OCC[NH+]1CCN(C(=O)CCC2=CC=C(C(=O)[O-])C=C2)CC1	REAL300004442983	1	53	0.0	-79.07	410.05	10.24	-68.83
CC(C)OCC[NH+]1CCN(C(=O)C=CC2=CC=C(C(=O)[O-])C=C2)CC1	REAL300004442985	1	51	0.0	-79.63	397.40	9.91	-69.72
CC(C)OCC[NH+]1CCN(C(=O)CCC2=CC=CC=C2C(=O)[O-])CC1	REAL300004442990	1	53	0.0	-63.55	401.19	9.99	-53.56
CC1=CC(C(=O)N2CC[NH+](CCOC(C)C)CC2)=CC(C)=C1OCC(=O)[O-]	REAL300004442991	1	57	0.0	-76.61	437.00	10.12	-66.49
CC(C)OCC[NH+]1CCN(C(=O)CC2=CC=CC(C(=O)[O-])=C2)CC1	REAL300004442992	1	50	0.0	-87.04	388.65	9.38	-77.66
CC(C)OCC[NH+]1CCN(C(=O)C2CCCC(C(=O)[O-])C2)CC1	REAL300004442993	1	53	0.0	-84.53	378.58	8.47	-76.06
CC(C)OCC[NH+]1CCN(C(=O)CC(C)(C)CC(=O)[O-])CC1	REAL300004442996	1	52	0.0	-74.01	373.11	8.16	-65.85
CC(C)OCC[NH+]1CCN(C(=O)[C@H]2CC[C@H](C(=O)[O-])CC2)CC1	REAL300004442999	1	53	0.0	-74.54	390.05	8.83	-65.71
CC(C)OCC[NH+]1CCN(C(=O)C2CCC(C(=O)[O-])CC2)CC1	REAL300004443000	1	53	0.0	-83.52	378.53	8.50	-75.02
CC(C)OCC[NH+]1CCN(C(=O)CC2=CC=C(C(=O)[O-])C=C2)CC1	REAL300004443001	1	50	0.0	-88.28	388.67	9.42	-78.86
CC(C)OCC[NH+]1CCN(C(=O)CN2C=C(C(=O)[O-])N=N2)CC1	REAL300004443002	1	46	0.0	-89.86	365.83	5.31	-84.55
CC(C)OCC[NH+]1CCN(C(=O)C2=CC=C(C(=O)[O-])C=C2)CC1	REAL300004443005	1	47	0.0	-74.18	360.91	8.25	-65.93
CC(C)OCC[NH+]1CCN(C(=O)[C@H]2CC[C@@H](C(=O)[O-])C2)CC1	REAL300004443006	1	50	0.0	-82.85	367.87	8.08	-74.77
CC(C)OCC[NH+]1CCN(C(=O)C2=CC=CC(CC(=O)[O-])=C2)CC1	REAL300004443007	1	50	0.0	-78.88	384.28	9.06	-69.82
CC(C)OCC[NH+]1CCN(C(=O)C2=CC=CC=C2C2=CC=CC=C2C(=O)[O-])CC1	REAL300004443008	1	57	0.0	-79.89	430.49	12.20	-67.69
CC(C)OCC[NH+]1CCN(C(=O)C23CC(C(=O)[O-])(C2)C3)CC1	REAL300004443012	1	48	0.0	-72.65	362.10	8.08	-64.57
CC(C)OCC[NH+]1CCN(C(=O)CC2CCC(C(=O)[O-])CC2)CC1	REAL300004443013	1	56	0.0	-70.71	400.44	9.38	-61.33
CC(C)OCC[NH+]1CCN(C(=O)C23CCC(C(=O)[O-])(CC2)C3)CC1	REAL300004443014	1	54	0.0	-85.39	390.18	8.81	-76.58
CC(C)OCC[NH+]1CCN(C(=O)C23CCC(C(=O)[O-])(CC2)CC3)CC1	REAL300004443015	1	57	0.0	-77.48	398.54	9.03	-68.45
CC(C)OCC[NH+]1CCN(C(=O)CC(C)(C)CC(=O)[O-])CC1	REAL300004443016	1	52	0.0	-74.01	373.11	8.16	-65.85
CC(C)OCC[NH+]1CCN(C(=O)CC(C)CC(=O)[O-])CC1	REAL300004443017	1	49	0.0	-75.72	363.39	7.81	-67.91
CC(C)OCC[NH+]1CCN(C(=O)C2(C(=O)[O-])CCCC2)CC1	REAL300004443021	1	50	0.0	-57.95	359.24	7.77	-50.18
CC(C)OCC[NH+]1CCN(C(=O)CC2CCCC3=CC=C(C(=O)[O-])C=C32)CC1	REAL300004443022	1	60	0.0	-67.22	442.66	11.68	-55.54
CC(C)OCC[NH+]1CCN(C(=O)CN2C=C(C(=O)[O-])C=N2)CC1	REAL300004443025	1	47	0.0	-85.25	370.70	6.80	-78.45
CC(C)OCC[NH+]1CCN(C(=O)C2(C(=O)[O-])CC3(CCC3)C2)CC1	REAL300004443027	1	54	0.0	-56.44	390.41	9.01	-47.43
CC(C)OCC[NH+]1CCN(C(=O)C2=CC=C(OCC(=O)[O-])C=C2)CC1	REAL300004443028	1	51	0.0	-76.06	392.15	8.53	-67.53
CC(C)OCC[NH+]1CCN(C(=O)C2CC(C(=O)[O-])=NN2C2=CC=CC=C2)CC1	REAL300004443029	1	56	0.0	-87.26	431.44	9.25	-78.01
CC(C)OCC[NH+]1CCN(C(=O)CCSCC(=O)[O-])CC1	REAL300004443030	1	47	0.0	-71.63	373.79	7.93	-63.70
CC(C)OCC[NH+]1CCN(C(=O)C(C)(C)CCC(=O)[O-])CC1	REAL300004443034	1	52	0.0	-81.33	372.74	7.70	-73.63
CC(C)OCC[NH+]1CCN(C(=O)C2=CC=C(CC(=O)[O-])C=C2)CC1	REAL300004443035	1	50	0.0	-73.41	383.08	9.03	-64.38
CC(C)OCC[NH+]1CCN(C(=O)C2=CC=C(C=CC(=O)[O-])C=C2)CC1	REAL300004443036	1	51	0.0	-77.60	393.22	9.53	-68.07
CC(C)OCC[NH+]1CCN(C(=O)C=CC2=CC(C(=O)[O-])=CO2)CC1	REAL300004443037	1	48	0.0	-76.21	381.94	8.14	-68.07
CC(C)OCC[NH+]1CCN(C(=O)C2=CC=CC=C2CCC(=O)[O-])CC1	REAL300004443038	1	53	0.0	-70.03	402.70	9.85	-60.18
CC(C)OCC[NH+]1CCN(C(=O)COCC2=C(C(=O)[O-])N=CO2)CC1	REAL300004443039	1	50	0.0	-82.21	396.75	4.52	-77.69
CC(C)OCC[NH+]1CCN(C(=O)C=CC2=CC=C(C(=O)[O-])O2)CC1	REAL300004443040	1	48	0.0	-68.63	383.50	8.51	-60.12
CC(C)OCC[NH+]1CCN(C(=O)[C@H]2CC[C@@H](C(=O)[O-])C2)CC1	REAL300004443041	1	50	0.0	-82.85	367.87	8.08	-74.77
CC1=CC=C(C(=O)N2CC[NH+](CCOC(C)C)CC2)C=C1C(=O)[O-]	REAL300004443042	1	50	0.0	-80.36	379.18	8.91	-71.45
CC(C)OCC[NH+]1CCN(C(=O)CN2C=CC(C(=O)[O-])=N2)CC1	REAL300004443045	1	47	0.0	-98.13	370.07	6.86	-91.27
CC(C)OCC[NH+]1CCN(C(=O)CCCN2C=CC(C(=O)[O-])=N2)CC1	REAL300004443046	1	53	0.0	-97.03	413.67	8.29	-88.74
CC(C)OCC[NH+]1CCN(C(=O)CC[C@@H]2C[C@H](C(=O)[O-])CO2)CC1	REAL300004443048	1	54	0.0	-75.31	406.16	7.57	-67.74
CC(C)OCC[NH+]1CCN(C(=O)[C@@H]2C3C=CC(CC3)[C@@H]2C(=O)[O-])CC1	REAL300004443050	1	55	0.0	-59.90	386.93	9.81	-50.09
CC(C)OCC[NH+]1CCN(C(=O)C(C(=O)[O-])C(C)C)CC1	REAL300004443051	1	49	0.0	-43.69	352.56	7.40	-36.29
CC(C)OCC[NH+]1CCN(C(=O)[C@H]2CCCC[C@H]2C(=O)[O-])CC1	REAL300004443052	1	53	0.0	-65.03	377.22	9.25	-55.78
CC(C)OCCN1CCN(C(=O)C[N@@H+]2CCCC(C(=O)[O-])C2)CC1	REAL300004443053	0	55	0.0	-47.15	405.00	6.68	-40.47
CC(C)OCCN1CCN(C(=O)C[N@H+]2CCCC(C(=O)[O-])C2)CC1	REAL300004443053	1	55	0.0	-44.16	397.52	6.25	-37.91
CC(C)OCC[NH+]1CCN(C(=O)C2(C(=O)[O-])CC2C2=CC=CC=C2)CC1	REAL300004443054	1	54	0.0	-63.27	405.74	10.14	-53.13
CC(C)OCC[NH+]1CCN(C(=O)CN2C=C(C(=O)[O-])C3=CC=CC=C32)CC1	REAL300004443056	1	54	0.0	-98.55	421.82	10.76	-87.79
CC(C)OCC[NH+]1CCN(C(=O)C2CC3(CC3C(=O)[O-])C2)CC1	REAL300004443057	1	51	0.0	-84.73	386.77	9.04	-75.69
CC(C)OCC[NH+]1CCN(C(=O)[C@H]2C[C@]2(C(=O)[O-])C(C)C)CC1	REAL300004443058	1	53	0.0	-81.32	391.28	9.58	-71.74
CC1=CC=C(C(=O)[O-])C=C1C(=O)N1CC[NH+](CCOC(C)C)CC1	REAL300004443059	1	50	0.0	-66.48	382.62	9.05	-57.43
CC(C)OCC[NH+]1CCN(C(=O)C2CC(C)(C(=O)[O-])C2)CC1	REAL300004443060	1	50	0.0	-62.67	373.06	8.13	-54.54
CCCC(C(=O)[O-])C(=O)N1CC[NH+](CCOC(C)C)CC1	REAL300004443064	1	49	0.0	-77.33	366.16	7.72	-69.61
CC1=CC(C(=O)[O-])=CC=C1C(=O)N1CC[NH+](CCOC(C)C)CC1	REAL300004443065	1	50	0.0	-73.23	383.92	9.03	-64.20
CC(C)OCC[NH+]1CCN(C(=O)C2CC3(CC(C(=O)[O-])C3)C2)CC1	REAL300004443067	1	54	0.0	-78.19	404.27	9.50	-68.69
CC(C)OCC[NH+]1CCN(C(=O)C2=CC=C(C(=O)[O-])N2C)CC1	REAL300004443069	1	48	0.0	-74.32	362.96	7.57	-66.75
CC(C)OCC[NH+]1CCN(C(=O)C2(C(=O)[O-])CC=CC2)CC1	REAL300004443070	1	48	0.0	-57.44	352.44	7.70	-49.74
CC(C)OCC[NH+]1CCN(C(=O)C2=CC=C(CCC(=O)[O-])C=C2)CC1	REAL300004443071	1	53	0.0	-74.16	404.49	9.83	-64.33
CC(C)OCC[NH+]1CCN(C(=O)CC2(CC(=O)[O-])CC2)CC1	REAL300004443073	1	50	0.0	-64.16	373.97	8.40	-55.76
CC(C)OCC[NH+]1CCN(C(=O)C2CC3(C2)C(C(=O)[O-])C3(F)F)CC1	REAL300004443074	1	51	0.0	-62.85	396.25	9.15	-53.70
CC(C)OCC[NH+]1CCN(C(=O)CCC2=CC=CN=C2C(=O)[O-])CC1	REAL300004443081	1	52	0.0	-67.10	396.82	8.24	-58.86
CC(C)OCC[NH+]1CCN(C(=O)/C=C/C2=CC=C(C(=O)[O-])C=C2)CC1	REAL300004443083	1	51	0.0	-79.42	397.40	9.90	-69.52
CC(C)OCC[NH+]1CCN(C(=O)C2(C(=O)[O-])CC3(CCC3)C2)CC1	REAL300004443084	1	54	0.0	-56.44	390.41	9.01	-47.43
CC1=C(C(=O)[O-])C=CC=C1C(=O)N1CC[NH+](CCOC(C)C)CC1	REAL300004443089	1	50	0.0	-75.53	376.48	8.89	-66.64
CC(C)OCC[NH+]1CCN(C(=O)C=CC2=CC=C(C(=O)[O-])N=C2)CC1	REAL300004443090	1	50	0.0	-80.02	393.20	8.09	-71.93
C=C1CCC1(C(=O)[O-])C(=O)N1CC[NH+](CCOC(C)C)CC1	REAL300004443091	1	48	0.0	-60.13	358.32	7.67	-52.46
CC(C)OCC[NH+]1CCN(C(=O)[C@@H]2[C@H]3CC[C@H](O3)[C@@H]2C(=O)[O-])CC1	REAL300004443093	1	52	0.0	-68.97	381.19	7.10	-61.87
CC(C)OCC[NH+]1CCN(C(=O)C2=CC=CC3=C(C(=O)[O-])C=CC=C23)CC1	REAL300004443094	1	53	0.0	-77.48	403.57	10.48	-67.00
CC(C)OCC[NH+]1CCN(C(=O)[C@@]2(C(C)C)C[C@H]2C(=O)[O-])CC1	REAL300004443095	1	53	0.0	-51.96	387.85	8.30	-43.66
CC1=CC(C(=O)[O-])=CC=C1CC(=O)N1CC[NH+](CCOC(C)C)CC1	REAL300004443096	1	53	0.0	-90.18	405.38	9.89	-80.29
CC(C)OCC[NH+]1CCN(C(=O)CC2=CC(C(=O)[O-])=CS2)CC1	REAL300004443097	1	47	0.0	-82.76	380.20	8.52	-74.24
CC(C)OCC[NH+]1CCN(C(=O)CC2=CC=C(C(=O)[O-])C(F)=C2)CC1	REAL300004443098	1	50	0.0	-91.83	393.20	9.41	-82.42
CC(C)OCC[NH+]1CCN(C(=O)[C@H]2[C@@H](C(=O)[O-])C2(C)C)CC1	REAL300004443099	1	50	0.0	-71.61	369.81	8.21	-63.40
CC(C)OCC[NH+]1CCN(C(=O)C23CCC(C(=O)[O-])(CC2)CC3)CC1	REAL300004443101	1	57	0.0	-77.48	398.54	9.03	-68.45
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CC1=C(C)SC(CCNC(=O)C[N@@H+]2CCCC(C(=O)[O-])C2)=N1	REAL300004443301	0	45	0.0	-51.46	358.92	6.66	-44.80
CC1=C(C)SC(CCNC(=O)C[N@H+]2CCCC(C(=O)[O-])C2)=N1	REAL300004443301	1	45	0.0	-48.61	355.57	6.15	-42.46
C#CCOC1=CC=CC=C1NC(=O)C[N@H+]1CCCC(C(=O)[O-])C1	REAL300004443384	1	43	0.0	-47.31	340.95	8.21	-39.10
C#CCOC1=CC=CC=C1NC(=O)C[N@@H+]1CCCC(C(=O)[O-])C1	REAL300004443384	1	43	0.0	-47.06	339.30	7.78	-39.28
CC1=CSC(C(C)CNC(=O)C[N@@H+]2CCCC(C(=O)[O-])C2)=N1	REAL300004443513	0	45	0.0	-51.16	362.94	6.56	-44.60
CC1=CSC(C(C)CNC(=O)C[N@H+]2CCCC(C(=O)[O-])C2)=N1	REAL300004443513	1	45	0.0	-51.83	362.82	6.58	-45.25
CC1=CC(NC(=O)C[N@@H+]2CCCC(C(=O)[O-])C2)=CC(C)=C1O	REAL300004443593	0	44	0.0	-51.21	335.70	5.97	-45.24
CC1=CC(NC(=O)C[N@H+]2CCCC(C(=O)[O-])C2)=CC(C)=C1O	REAL300004443593	1	44	0.0	-48.43	334.42	5.50	-42.93
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CC(SC1=CC=CC=C1C(=O)N1CC[NH+](C2CCOCC2)CC1)C(=O)[O-]	REAL300004443638	0	52	0.0	-71.79	396.95	9.29	-62.50
CCOC1=CC(C(=O)N2CC[NH+](C3CCOCC3)CC2)=CC=C1OCC(=O)[O-]	REAL300004443639	0	56	0.0	-82.87	419.02	8.33	-74.54
O=C([O-])C1=CC=C(CCC(=O)N2CC[NH+](C3CCOCC3)CC2)C=C1	REAL300004443640	0	51	0.0	-81.88	384.86	9.29	-72.59
O=C([O-])C1=CC(C(=O)N2CC[NH+](C3CCOCC3)CC2)=CC=N1	REAL300004443641	0	44	0.0	-87.76	333.76	5.65	-82.11
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CC1=C(C(=O)[O-])C=NN1C1=CC=C(C(=O)N2CC[NH+](C3CCOCC3)CC2)C=C1	REAL300004443645	0	55	0.0	-84.25	411.50	8.92	-75.33
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O=C([O-])C1=CC=C(C(=O)N2CC[NH+](C3CCOCC3)CC2)O1	REAL300004443647	1	42	0.0	-61.34	322.34	6.18	-55.16
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CC1=CC(C(=O)N2CC[NH+](C3CCOCC3)CC2)=CC(C)=C1OCC(=O)[O-]	REAL300004443649	0	55	0.0	-78.86	414.10	9.26	-69.60
O=C([O-])C1=CC=CC(CC(=O)N2CC[NH+](C3CCOCC3)CC2)=C1	REAL300004443650	0	48	0.0	-88.83	359.59	8.24	-80.59
O=C([O-])C1CCCC(C(=O)N2CC[NH+](C3CCOCC3)CC2)C1	REAL300004443651	0	51	0.0	-87.21	353.49	7.55	-79.66
O=C([O-])C1=CC=C(C(=O)N2CC[NH+](C3CCOCC3)CC2)C=N1	REAL300004443652	0	44	0.0	-76.09	334.68	5.57	-70.52
O=C([O-])C1=CC=C(C(=O)N2CC[NH+](C3CCOCC3)CC2)N=C1	REAL300004443653	0	44	0.0	-66.66	329.32	6.29	-60.37
CC(C)(CC(=O)[O-])CC(=O)N1CC[NH+](C2CCOCC2)CC1	REAL300004443654	0	50	0.0	-76.60	347.94	7.21	-69.39
O=C([O-])C1=CC=C(C(=O)N2CC[NH+](C3CCOCC3)CC2)C(F)=C1	REAL300004443655	0	45	0.0	-75.39	344.91	7.51	-67.88
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O=C([O-])C1CCC(C(=O)N2CC[NH+](C3CCOCC3)CC2)CC1	REAL300004443658	0	51	0.0	-78.39	359.94	7.59	-70.80
O=C([O-])C1=CC=C(CC(=O)N2CC[NH+](C3CCOCC3)CC2)C=C1	REAL300004443659	0	48	0.0	-91.31	363.46	8.48	-82.83
O=C([O-])C1=CN(CC(=O)N2CC[NH+](C3CCOCC3)CC2)N=N1	REAL300004443660	0	44	0.0	-92.72	340.62	4.38	-88.34
CC1=NC(C(=O)N2CC[NH+](C3CCOCC3)CC2)=CC=C1C(=O)[O-]	REAL300004443661	0	47	0.0	-67.35	353.73	7.11	-60.24
O=C([O-])C1=CC(Br)=CC(C(=O)N2CC[NH+](C3CCOCC3)CC2)=C1	REAL300004443662	0	45	0.0	-76.27	360.08	8.03	-68.24
O=C([O-])C1=CC=C(C(=O)N2CC[NH+](C3CCOCC3)CC2)C=C1	REAL300004443663	0	45	0.0	-76.73	336.71	7.37	-69.36
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O=C([O-])C1=CC=CC=C1C1=CC=CC=C1C(=O)N1CC[NH+](C2CCOCC2)CC1	REAL300004443666	0	55	0.0	-80.48	402.97	11.44	-69.04
O=C([O-])CC1=C(C(=O)N2CC[NH+](C3CCOCC3)CC2)C=CO1	REAL300004443667	0	45	0.0	-68.67	340.12	6.47	-62.20
CC1=COC(CC(=O)[O-])=C1C(=O)N1CC[NH+](C2CCOCC2)CC1	REAL300004443668	0	48	0.0	-57.63	364.49	7.12	-50.51
O=C([O-])C1=CC=NC(C(=O)N2CC[NH+](C3CCOCC3)CC2)=C1	REAL300004443669	0	44	0.0	-74.62	333.30	6.54	-68.08
O=C([O-])C12CC(C(=O)N3CC[NH+](C4CCOCC4)CC3)(C1)C2	REAL300004443670	0	46	0.0	-76.53	332.82	6.91	-69.62
O=C([O-])C1CCC(CC(=O)N2CC[NH+](C3CCOCC3)CC2)CC1	REAL300004443671	0	54	0.0	-72.36	375.24	8.45	-63.91
O=C([O-])C12CCC(C(=O)N3CC[NH+](C4CCOCC4)CC3)(CC1)C2	REAL300004443672	0	52	0.0	-88.81	365.24	7.87	-80.94
O=C([O-])C12CCC(C(=O)N3CC[NH+](C4CCOCC4)CC3)(CC1)CC2	REAL300004443673	0	55	0.0	-80.65	373.30	8.04	-72.61
CC(C)(CC(=O)[O-])CC(=O)N1CC[NH+](C2CCOCC2)CC1	REAL300004443674	0	50	0.0	-76.60	347.94	7.21	-69.39
O=C([O-])C1=C2N=CC=C(C(=O)N3CC[NH+](C4CCOCC4)CC3)N2N=C1	REAL300004443675	0	47	0.0	-88.97	366.86	6.43	-82.54
O=C([O-])CC1=C(C(=O)N2CC[NH+](C3CCOCC3)CC2)NC2=CC=CC=C21	REAL300004443676	0	52	0.0	-73.74	392.79	8.02	-65.72
O=C([O-])C1=CC(C(=O)N2CC[NH+](C3CCOCC3)CC2)=NO1	REAL300004443677	1	41	0.0	-64.83	316.76	5.62	-59.21
O=C([O-])C1(C(=O)N2CC[NH+](C3CCOCC3)CC2)CCCC1	REAL300004443678	0	48	0.0	-58.17	334.03	6.79	-51.38
O=C([O-])C1=CC=C2CCCC(CC(=O)N3CC[NH+](C4CCOCC4)CC3)C2=C1	REAL300004443679	0	58	0.0	-71.25	417.72	10.70	-60.55
CC1=C(C(=O)N2CC[NH+](C3CCOCC3)CC2)C=C(C(=O)[O-])O1	REAL300004443680	0	45	0.0	-69.04	342.14	6.70	-62.34
CC1=C(C(=O)[O-])OC(C(=O)N2CC[NH+](C3CCOCC3)CC2)=C1	REAL300004443681	1	45	0.0	-63.84	336.38	6.53	-57.31
O=C([O-])C1=CN(CC(=O)N2CC[NH+](C3CCOCC3)CC2)N=C1	REAL300004443682	0	45	0.0	-87.92	345.49	5.87	-82.05
O=C([O-])C=CC1=CC=C(C(=O)N2CC[NH+](C3CCOCC3)CC2)O1	REAL300004443683	1	46	0.0	-66.04	355.48	7.41	-58.63
O=C([O-])C1(C(=O)N2CC[NH+](C3CCOCC3)CC2)CC2(CCC2)C1	REAL300004443684	0	52	0.0	-53.11	364.00	8.03	-45.08
O=C([O-])COC1=CC=C(C(=O)N2CC[NH+](C3CCOCC3)CC2)C=C1	REAL300004443685	0	49	0.0	-77.31	367.70	7.66	-69.65
O=C([O-])C1=NN(C2=CC=CC=C2)C(C(=O)N2CC[NH+](C3CCOCC3)CC2)C1	REAL300004443686	0	54	0.0	-89.21	402.32	8.06	-81.15
O=C([O-])CSCCC(=O)N1CC[NH+](C2CCOCC2)CC1	REAL300004443687	0	45	0.0	-74.62	348.61	6.97	-67.65
O=C([O-])C1=CC=C(C(=O)N2CC[NH+](C3CCOCC3)CC2)N=C1	REAL300004443688	0	44	0.0	-66.66	329.32	6.29	-60.37
CN1N=C(C(=O)[O-])C=C1C(=O)N1CC[NH+](C2CCOCC2)CC1	REAL300004443689	0	45	0.0	-72.72	337.40	5.11	-67.61
C[C@@H]1C[C@H](C(=O)N2CC[NH+](C3CCOCC3)CC2)O[C@H]1C(=O)[O-]	REAL300004443690	0	49	0.0	-83.06	357.05	7.10	-75.96
CC(C)(CCC(=O)[O-])C(=O)N1CC[NH+](C2CCOCC2)CC1	REAL300004443691	0	50	0.0	-84.00	347.92	6.74	-77.26
O=C([O-])CC1=CC=C(C(=O)N2CC[NH+](C3CCOCC3)CC2)C=C1	REAL300004443692	0	48	0.0	-76.05	358.89	8.15	-67.90
O=C([O-])C=CC1=CC=C(C(=O)N2CC[NH+](C3CCOCC3)CC2)C=C1	REAL300004443693	0	49	0.0	-80.34	366.38	8.49	-71.85
O=C([O-])C1=COC(C=CC(=O)N2CC[NH+](C3CCOCC3)CC2)=C1	REAL300004443694	0	46	0.0	-79.67	352.88	6.97	-72.70
O=C([O-])CCC1=CC=CC=C1C(=O)N1CC[NH+](C2CCOCC2)CC1	REAL300004443695	0	51	0.0	-73.91	377.67	8.90	-65.01
O=C([O-])C1=C(COCC(=O)N2CC[NH+](C3CCOCC3)CC2)OC=N1	REAL300004443696	0	48	0.0	-86.86	367.68	3.32	-83.54
O=C([O-])C1=CC=C(C=CC(=O)N2CC[NH+](C3CCOCC3)CC2)O1	REAL300004443697	0	46	0.0	-72.80	354.44	7.32	-65.48
O=C([O-])[C@@H]1CC[C@H](C(=O)N2CC[NH+](C3CCOCC3)CC2)C1	REAL300004443698	0	48	0.0	-85.44	343.71	7.14	-78.30
CC1=CC=C(C(=O)N2CC[NH+](C3CCOCC3)CC2)C=C1C(=O)[O-]	REAL300004443699	0	48	0.0	-82.78	354.93	7.97	-74.81
O=C([O-])C1=CN=CC(C(=O)N2CC[NH+](C3CCOCC3)CC2)=C1	REAL300004443700	0	44	0.0	-63.46	333.97	5.66	-57.80
CC1=NC=C(C(=O)[O-])C=C1C(=O)N1CC[NH+](C2CCOCC2)CC1	REAL300004443701	0	47	0.0	-64.41	352.79	6.25	-58.16
O=C([O-])C1=NN(CC(=O)N2CC[NH+](C3CCOCC3)CC2)C=C1	REAL300004443702	0	45	0.0	-100.03	340.99	5.68	-94.35
O=C([O-])C1=NN(CCCC(=O)N2CC[NH+](C3CCOCC3)CC2)C=C1	REAL300004443703	0	51	0.0	-99.51	384.60	7.11	-92.40
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O=C([O-])[C@@H]1CO[C@H](CCC(=O)N2CC[NH+](C3CCOCC3)CC2)C1	REAL300004443705	0	52	0.0	-77.81	380.97	6.60	-71.21
CC1=C(C(=O)N2CC[NH+](C3CCOCC3)CC2)OC(C(=O)[O-])=C1	REAL300004443706	1	45	0.0	-61.52	340.09	6.86	-54.66
O=C([O-])[C@H]1C2C=CC(CC2)[C@H]1C(=O)N1CC[NH+](C2CCOCC2)CC1	REAL300004443707	0	53	0.0	-73.87	361.42	9.05	-64.82
O=C([O-])[C@@H]1CCCC[C@@H]1C(=O)N1CC[NH+](C2CCOCC2)CC1	REAL300004443708	0	51	0.0	-71.14	346.95	7.97	-63.17
O=C([O-])C1CCC[N@H+](CC(=O)N2CCN(C3CCOCC3)CC2)C1	REAL300004443709	1	53	0.0	-44.39	367.63	5.14	-39.25
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O=C([O-])CC1=C(C(=O)N2CC[NH+](C3CCOCC3)CC2)NC2=CC=CC=C21	REAL300004443711	0	52	0.0	-73.74	392.79	8.02	-65.72
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CC(C)[C@@]1(C(=O)[O-])C[C@@H]1C(=O)N1CC[NH+](C2CCOCC2)CC1	REAL300004443714	0	51	0.0	-87.36	361.91	8.56	-78.80
CC1=CC=C(C(=O)[O-])C=C1C(=O)N1CC[NH+](C2CCOCC2)CC1	REAL300004443715	0	48	0.0	-67.17	352.65	7.82	-59.35
CC1(C(=O)[O-])CC(C(=O)N2CC[NH+](C3CCOCC3)CC2)C1	REAL300004443716	0	48	0.0	-66.50	349.74	7.22	-59.28
O=C([O-])C1=C(C(=O)N2CC[NH+](C3CCOCC3)CC2)C=CS1	REAL300004443717	0	42	0.0	-75.26	326.99	7.38	-67.88
O=C([O-])C1=NNC(C(=O)N2CC[NH+](C3CCOCC3)CC2)=C1	REAL300004443718	0	42	0.0	-84.31	315.37	3.99	-80.32
CC1=C(C(=O)[O-])C=NC=C1C(=O)N1CC[NH+](C2CCOCC2)CC1	REAL300004443719	0	47	0.0	-73.19	347.73	6.08	-67.11
CC1=CC(C(=O)[O-])=CC=C1C(=O)N1CC[NH+](C2CCOCC2)CC1	REAL300004443720	0	48	0.0	-75.88	359.00	8.07	-67.81
O=C([O-])C1=CC=C(C(=O)N2CC[NH+](C3CCOCC3)CC2)C(Cl)=C1	REAL300004443721	0	45	0.0	-73.61	355.06	7.96	-65.65
O=C([O-])C1CC2(C1)CC(C(=O)N1CC[NH+](C3CCOCC3)CC1)C2	REAL300004443722	0	52	0.0	-81.18	379.31	8.58	-72.60
COC1=CC(C(=O)[O-])=NC(C(=O)N2CC[NH+](C3CCOCC3)CC2)=C1	REAL300004443723	0	48	0.0	-53.89	363.65	5.80	-48.09
CN1C(C(=O)[O-])=CC=C1C(=O)N1CC[NH+](C2CCOCC2)CC1	REAL300004443724	0	46	0.0	-77.12	337.76	6.65	-70.47
O=C([O-])C1(C(=O)N2CC[NH+](C3CCOCC3)CC2)CC=CC1	REAL300004443725	0	46	0.0	-58.06	323.32	6.51	-51.55
O=C([O-])CCC1=CC=C(C(=O)N2CC[NH+](C3CCOCC3)CC2)C=C1	REAL300004443726	0	51	0.0	-77.21	380.29	8.96	-68.25
CC1=NNC(C(=O)N2CC[NH+](C3CCOCC3)CC2)=C1C(=O)[O-]	REAL300004443727	0	45	0.0	-61.23	340.98	4.46	-56.77
CC1=C(C(=O)[O-])C(C(=O)N2CC[NH+](C3CCOCC3)CC2)=NN1	REAL300004443727	1	45	0.0	-77.95	333.82	5.95	-72.00
O=C([O-])CC1(CC(=O)N2CC[NH+](C3CCOCC3)CC2)CC1	REAL300004443728	0	48	0.0	-65.46	348.81	7.47	-57.99
O=C([O-])C1C(F)(F)C12CC(C(=O)N1CC[NH+](C3CCOCC3)CC1)C2	REAL300004443729	0	49	0.0	-69.75	367.17	7.96	-61.79
O=C([O-])C1=NC(C(=O)N2CC[NH+](C3CCOCC3)CC2)=CS1	REAL300004443730	0	41	0.0	-54.88	325.55	5.42	-49.46
CC1=C(C(=O)N2CC[NH+](C3CCOCC3)CC2)C=C(C(=O)[O-])S1	REAL300004443731	0	45	0.0	-66.18	348.90	7.30	-58.88
O=C([O-])C1=CC2=C(S1)SC(C(=O)N1CC[NH+](C3CCOCC3)CC1)=C2	REAL300004443732	1	45	0.0	-79.50	366.58	8.00	-71.50
COC1=CC(C(=O)[O-])=C(Cl)C(C(=O)N2CC[NH+](C3CCOCC3)CC2)=C1	REAL300004443733	0	49	0.0	-75.07	380.25	7.13	-67.94
CC1=C(C(=O)[O-])C=CC(F)=C1C(=O)N1CC[NH+](C2CCOCC2)CC1	REAL300004443734	0	48	0.0	-67.99	359.23	7.83	-60.16
O=C([O-])C1=C2C=C(C(=O)N3CC[NH+](C4CCOCC4)CC3)SC2=CC=C1	REAL300004443735	1	48	0.0	-83.30	371.91	8.68	-74.62
O=C([O-])C1=NC=CC=C1CCC(=O)N1CC[NH+](C2CCOCC2)CC1	REAL300004443736	0	50	0.0	-72.84	372.43	7.28	-65.56
O=C([O-])C12CC(C(=O)N3CC[NH+](C4CCOCC4)CC3)(C1)OC2	REAL300004443737	0	47	0.0	-70.56	346.56	5.58	-64.98
O=C([O-])C1=CC=C(/C=C/C(=O)N2CC[NH+](C3CCOCC3)CC2)C=C1	REAL300004443738	0	49	0.0	-82.64	372.22	8.93	-73.71
O=C([O-])C1(C(=O)N2CC[NH+](C3CCOCC3)CC2)CC2(CCC2)C1	REAL300004443739	0	52	0.0	-53.11	364.00	8.03	-45.08
CN1N=CC(C(=O)[O-])=C1C(=O)N1CC[NH+](C2CCOCC2)CC1	REAL300004443740	0	45	0.0	-77.22	345.34	5.11	-72.11
O=C([O-])C1=CSC2=C1NC(C(=O)N1CC[NH+](C3CCOCC3)CC1)=C2	REAL300004443741	0	46	0.0	-65.20	360.68	6.98	-58.22
O=C([O-])C1=CC2=C(C=C(C(=O)N3CC[NH+](C4CCOCC4)CC3)N2)S1	REAL300004443742	0	46	0.0	-79.79	360.90	7.11	-72.68
O=C([O-])C1=COC2=C1NC(C(=O)N1CC[NH+](C3CCOCC3)CC1)=C2	REAL300004443743	0	46	0.0	-67.41	352.02	6.12	-61.29
CC1=C(C(=O)[O-])C=CC=C1C(=O)N1CC[NH+](C2CCOCC2)CC1	REAL300004443744	0	48	0.0	-78.30	351.89	7.96	-70.34
O=C([O-])C1=CC=C(C=CC(=O)N2CC[NH+](C3CCOCC3)CC2)C=N1	REAL300004443745	0	48	0.0	-83.15	367.99	7.18	-75.97
C=C1CCC1(C(=O)[O-])C(=O)N1CC[NH+](C2CCOCC2)CC1	REAL300004443746	0	46	0.0	-60.55	329.77	6.46	-54.09
O=C([O-])C1=CSC(C(=O)N2CC[NH+](C3CCOCC3)CC2)=C1	REAL300004443747	1	42	0.0	-85.70	324.89	6.15	-79.55
O=C([O-])[C@H]1[C@@H]2CC[C@@H](O2)[C@H]1C(=O)N1CC[NH+](C2CCOCC2)CC1	REAL300004443748	0	50	0.0	-71.69	354.20	5.86	-65.83
O=C([O-])C1=CC=CC2=C(C(=O)N3CC[NH+](C4CCOCC4)CC3)C=CC=C12	REAL300004443749	0	51	0.0	-82.42	373.55	9.25	-73.17
CC(C)[C@]1(C(=O)N2CC[NH+](C3CCOCC3)CC2)C[C@H]1C(=O)[O-]	REAL300004443750	0	51	0.0	-54.57	354.36	7.10	-47.47
CC1=CC(C(=O)[O-])=CC=C1CC(=O)N1CC[NH+](C2CCOCC2)CC1	REAL300004443751	0	51	0.0	-92.89	380.19	8.92	-83.97
O=C([O-])C1=CSC(CC(=O)N2CC[NH+](C3CCOCC3)CC2)=C1	REAL300004443752	0	45	0.0	-85.97	354.99	7.60	-78.37
O=C([O-])C1=CC=C(CC(=O)N2CC[NH+](C3CCOCC3)CC2)C=C1F	REAL300004443753	0	48	0.0	-94.76	367.99	8.48	-86.28
CC1(C)[C@H](C(=O)[O-])[C@@H]1C(=O)N1CC[NH+](C2CCOCC2)CC1	REAL300004443754	0	48	0.0	-68.04	341.04	7.05	-60.99
O=C([O-])C1=C2CCCCC2=C(C(=O)N2CC[NH+](C3CCOCC3)CC2)S1	REAL300004443755	1	52	0.0	-70.89	385.97	8.95	-61.94
O=C([O-])C12CCC(C(=O)N3CC[NH+](C4CCOCC4)CC3)(CC1)CC2	REAL300004443756	0	55	0.0	-80.65	373.30	8.04	-72.61
CCCN(CC[NH+]1CCCC1)C(=O)C1=CC=C(C(=O)[O-])C=C1	REAL300004443757	0	46	0.0	-71.29	353.74	9.95	-61.34
CCCN(CC[NH+]1CCCC1)C(=O)C1=CC=CC(OCC(=O)[O-])=C1	REAL300004443758	0	50	0.0	-71.11	386.05	10.29	-60.82
CCCN(CC[NH+]1CCCC1)C(=O)C1=CC=CC(C(=O)[O-])=C1	REAL300004443759	0	46	0.0	-92.37	350.68	9.74	-82.63
CCCN(CC[NH+]1CCCC1)C(=O)C1=CC=C(C(=O)[O-])S1	REAL300004443760	0	43	0.0	-73.20	339.21	8.71	-64.49
CCCN(CC[NH+]1CCCC1)C(=O)C1=CC=CC(C(=O)[O-])=N1	REAL300004443761	0	45	0.0	-30.84	345.01	9.57	-21.27
CCCN(CC[NH+]1CCCC1)C(=O)C1=CC=C(OCC(=O)[O-])C(OCC)=C1	REAL300004443762	0	57	0.0	-76.27	437.05	10.97	-65.30
CCCN(CC[NH+]1CCCC1)C(=O)CCC1=CC=C(C(=O)[O-])C=C1	REAL300004443763	0	52	0.0	-75.72	404.59	11.93	-63.79
CCCN(CC[NH+]1CCCC1)C(=O)C1=CC=NC(C(=O)[O-])=C1	REAL300004443764	0	45	0.0	-93.08	346.40	8.01	-85.07
CCCN(CC[NH+]1CCCC1)C(=O)C=CC1=CC=C(C(=O)[O-])C=C1	REAL300004443765	0	50	0.0	-74.46	390.03	11.57	-62.89
CCCN(CC[NH+]1CCCC1)C(=O)CNS(=O)(=O)C1=CC=C(C(=O)[O-])C=C1	REAL300004443766	0	54	0.0	-75.51	437.24	6.79	-68.72
CCCN(CC[NH+]1CCCC1)C(=O)C1=CC(C(=O)[O-])=CC([N+](=O)[O-])=C1	REAL300004443767	0	48	0.0	-46.42	376.86	10.44	-35.98
CCCN(CC[NH+]1CCCC1)C(=O)C1=CC(C(=O)[O-])=CC([N+](=O)[O-])=C1	REAL300004443768	0	48	0.0	-46.42	376.86	10.44	-35.98
CCCN(CC[NH+]1CCCC1)C(=O)C1=CC=C(N2N=CC(C(=O)[O-])=C2C)C=C1	REAL300004443769	0	56	0.0	-77.21	424.25	11.31	-65.90
CCCN(CC[NH+]1CCCC1)C(=O)CCC1=CC=CC=C1C(=O)[O-]	REAL300004443770	0	52	0.0	-67.40	391.92	11.54	-55.86
CCCN(CC[NH+]1CCCC1)C(=O)C1=CC(C)=C(OCC(=O)[O-])C(C)=C1	REAL300004443771	0	56	0.0	-79.55	425.78	11.56	-67.99
CCCN(CC[NH+]1CCCC1)C(=O)CC1=CC=CC(C(=O)[O-])=C1	REAL300004443772	0	49	0.0	-77.21	379.16	10.98	-66.23
CCCN(CC[NH+]1CCCC1)C(=O)C1CCCC(C(=O)[O-])C1	REAL300004443773	0	52	0.0	-74.21	371.37	10.21	-64.00
CCCN(CC[NH+]1CCCC1)C(=O)C1=CC=C(C(=O)[O-])N=C1	REAL300004443774	0	45	0.0	-68.75	346.46	7.88	-60.87
CCCN(CC[NH+]1CCCC1)C(=O)C1=CC=C(C(=O)[O-])C=N1	REAL300004443775	0	45	0.0	-56.22	349.33	9.50	-46.72
CCCN(CC[NH+]1CCCC1)C(=O)C1=CC=C(C(=O)[O-])C=C1F	REAL300004443776	0	46	0.0	-75.35	356.10	9.78	-65.57
CCCN(CC[NH+]1CCCC1)C(=O)C1=CN=C(C(=O)[O-])C=N1	REAL300004443777	0	44	0.0	-60.74	346.22	7.77	-52.97
CCCN(CC[NH+]1CCCC1)C(=O)[C@H]1CC[C@H](C(=O)[O-])CC1	REAL300004443778	0	52	0.0	-70.56	377.69	10.29	-60.27
CCCN(CC[NH+]1CCCC1)C(=O)C1CCC(C(=O)[O-])CC1	REAL300004443779	0	52	0.0	-91.85	376.05	10.33	-81.52
CCCN(CC[NH+]1CCCC1)C(=O)CC1=CC=C(C(=O)[O-])C=C1	REAL300004443780	0	49	0.0	-78.80	383.19	11.13	-67.67
CCCN(CC[NH+]1CCCC1)C(=O)CN1C=C(C(=O)[O-])N=N1	REAL300004443781	0	45	0.0	-79.19	360.35	7.06	-72.13
CCCN(CC[NH+]1CCCC1)C(=O)C1=CC=C(C(=O)[O-])C(C)=N1	REAL300004443782	0	48	0.0	-64.84	361.91	9.98	-54.86
CCCN(CC[NH+]1CCCC1)C(=O)C1=CC(Br)=CC(C(=O)[O-])=C1	REAL300004443783	0	46	0.0	-79.54	371.92	10.34	-69.20
CCCN(CC[NH+]1CCCC1)C(=O)C1=CC=C(C(=O)[O-])C=C1	REAL300004443784	0	46	0.0	-71.29	353.74	9.95	-61.34
CCCN(CC[NH+]1CCCC1)C(=O)C1=CC=CC(CC(=O)[O-])=C1	REAL300004443785	0	49	0.0	-82.77	372.82	10.51	-72.26
CCCN(CC[NH+]1CCCC1)C(=O)C1=C(CC(=O)[O-])OC=C1	REAL300004443786	0	46	0.0	-83.34	349.68	8.85	-74.49
CCCN(CC[NH+]1CCCC1)C(=O)C1=C(CC(=O)[O-])OC=C1C	REAL300004443787	0	49	0.0	-49.38	377.62	9.63	-39.75
CCCN(CC[NH+]1CCCC1)C(=O)C1=CC(C(=O)[O-])=CC=N1	REAL300004443788	0	45	0.0	-75.66	351.79	9.63	-66.03
CCCN(CC[NH+]1CCCC1)C(=O)CC1CCC(C(=O)[O-])CC1	REAL300004443789	0	55	0.0	-73.77	403.34	11.39	-62.38
CCCN(CC[NH+]1CCCC1)C(=O)C1=CC=NC2=C(C(=O)[O-])C=NN21	REAL300004443790	0	48	0.0	-66.96	372.53	9.52	-57.44
CCCN(CC[NH+]1CCCC1)C(=O)C1=C(CC(=O)[O-])C2=CC=CC=C2N1	REAL300004443791	0	53	0.0	-63.99	413.06	10.87	-53.12
CCCN(CC[NH+]1CCCC1)C(=O)CC1CCCC2=CC=C(C(=O)[O-])C=C21	REAL300004443792	0	59	0.0	-70.59	433.52	13.24	-57.35
CCCN(CC[NH+]1CCCC1)C(=O)C1=C(C)OC(C(=O)[O-])=C1	REAL300004443793	0	46	0.0	-52.33	351.78	9.14	-43.19
CCCN(CC[NH+]1CCCC1)C(=O)C1=CC(C)=C(C(=O)[O-])O1	REAL300004443794	0	46	0.0	-43.57	357.01	9.37	-34.20
CCCN(CC[NH+]1CCCC1)C(=O)CN1C=C(C(=O)[O-])C=N1	REAL300004443795	0	46	0.0	-76.05	365.27	8.54	-67.51
CCCN(CC[NH+]1CCCC1)C(=O)C1=CC=C(C=CC(=O)[O-])O1	REAL300004443796	0	47	0.0	-51.44	369.20	10.12	-41.32
CCCN(CC[NH+]1CCCC1)C(=O)C1=CC=C(OCC(=O)[O-])C=C1	REAL300004443797	0	50	0.0	-70.17	384.74	10.22	-59.95
CCCN(CC[NH+]1CCCC1)C(=O)CCSCC(=O)[O-]	REAL300004443798	0	46	0.0	-68.34	368.35	9.64	-58.70
CCCN(CC[NH+]1CCCC1)C(=O)C1=CC=C(C(=O)[O-])C=N1	REAL300004443799	0	45	0.0	-56.22	349.33	9.50	-46.72
CCCN(CC[NH+]1CCCC1)C(=O)C1=CC(C(=O)[O-])=NN1C	REAL300004443800	0	46	0.0	-75.06	351.03	7.61	-67.45
CCCN(CC[NH+]1CCCC1)C(=O)[C@H]1C[C@@H](C)[C@H](C(=O)[O-])O1	REAL300004443801	0	50	0.0	-77.85	378.15	9.86	-67.99
CCCN(CC[NH+]1CCCC1)C(=O)C1=CC=C(CC(=O)[O-])C=C1	REAL300004443802	0	49	0.0	-69.15	375.90	10.73	-58.42
CCCN(CC[NH+]1CCCC1)C(=O)C1=CC=C(C=CC(=O)[O-])C=C1	REAL300004443803	0	50	0.0	-72.73	385.83	11.23	-61.50
CCCN(CC[NH+]1CCCC1)C(=O)C=CC1=CC(C(=O)[O-])=CO1	REAL300004443804	0	47	0.0	-70.86	374.55	9.80	-61.06
CCCN(CC[NH+]1CCCC1)C(=O)COCC1=C(C(=O)[O-])N=CO1	REAL300004443805	0	49	0.0	-77.82	387.26	6.08	-71.74
CCCN(CC[NH+]1CCCC1)C(=O)C=CC1=CC=C(C(=O)[O-])O1	REAL300004443806	0	47	0.0	-69.61	376.12	10.18	-59.43
CCCN(CC[NH+]1CCCC1)C(=O)C1=CC=C(C)C(C(=O)[O-])=C1	REAL300004443807	0	49	0.0	-92.04	367.62	10.38	-81.66
CCCN(CC[NH+]1CCCC1)C(=O)C1=CN=CC(C(=O)[O-])=C1	REAL300004443808	0	45	0.0	-64.64	343.60	7.94	-56.70
CCCN(CC[NH+]1CCCC1)C(=O)C1=CC(C(=O)[O-])=CN=C1C	REAL300004443809	0	48	0.0	-64.34	374.39	8.93	-55.41
CCCN(CC[NH+]1CCCC1)C(=O)CN1C=CC(C(=O)[O-])=N1	REAL300004443810	0	46	0.0	-86.33	362.99	8.45	-77.88
CCCN(CC[NH+]1CCCC1)C(=O)CCCN1C=CC(C(=O)[O-])=N1	REAL300004443811	0	52	0.0	-84.24	404.18	9.85	-74.39
CCCN(CC[NH+]1CCCC1)C(=O)[C@H]1CC[C@@H](CCC(=O)[O-])O1	REAL300004443812	0	53	0.0	-76.30	399.19	10.24	-66.06
CCCN(CC[NH+]1CCCC1)C(=O)CC[C@@H]1C[C@H](C(=O)[O-])CO1	REAL300004443813	0	53	0.0	-67.83	400.16	9.19	-58.64
CCCN(CC[NH+]1CCCC1)C(=O)C1=C(C)C=C(C(=O)[O-])O1	REAL300004443814	0	46	0.0	-66.30	356.73	9.48	-56.82
CCCN(CC[NH+]1CCCC1)C(=O)[C@@H]1C2C=CC(CC2)[C@@H]1C(=O)[O-]	REAL300004443815	0	54	0.0	-45.03	387.83	11.50	-33.53
CCCN(CC[NH+]1CCCC1)C(=O)[C@H]1CCCC[C@H]1C(=O)[O-]	REAL300004443816	0	52	0.0	-73.21	369.88	10.33	-62.88
CCCN(CC[NH+]1CCCC1)C(=O)CN1CCCC(C(=O)[O-])C1	REAL300004443817	1	54	0.0	-69.51	397.71	8.44	-61.07
CCCN(CC[NH+]1CCCC1)C(=O)C1=C(CC(=O)[O-])C2=CC=CC=C2N1	REAL300004443818	0	53	0.0	-63.99	413.06	10.87	-53.12
CCCN(CC[NH+]1CCCC1)C(=O)CN1C=C(C(=O)[O-])C2=CC=CC=C21	REAL300004443819	0	53	0.0	-84.74	416.54	12.53	-72.21
CCCN(CC[NH+]1CCCC1)C(=O)C1CC2(CC2C(=O)[O-])C1	REAL300004443820	0	50	0.0	-92.51	372.87	11.47	-81.04
CCCN(CC[NH+]1CCCC1)C(=O)[C@H]1C[C@]1(C(=O)[O-])C(C)C	REAL300004443821	0	52	0.0	-69.44	384.58	11.31	-58.13
CCCN(CC[NH+]1CCCC1)C(=O)C1=CC(C(=O)[O-])=CC=C1C	REAL300004443822	0	49	0.0	-69.08	376.25	10.65	-58.43
CCCN(CC[NH+]1CCCC1)C(=O)C1=CN=CC(C(=O)[O-])=C1C	REAL300004443823	0	48	0.0	-71.63	369.15	8.80	-62.83
CCCN(CC[NH+]1CCCC1)C(=O)C1=CC=C(C(=O)[O-])C=C1C	REAL300004443824	0	49	0.0	-73.84	379.17	10.74	-63.10
CCCN(CC[NH+]1CCCC1)C(=O)C1=CC=C(C(=O)[O-])C=C1Cl	REAL300004443825	0	46	0.0	-73.11	364.38	10.21	-62.90
CCCN(CC[NH+]1CCCC1)C(=O)C1CC2(CC(C(=O)[O-])C2)C1	REAL300004443826	0	53	0.0	-72.67	397.56	11.24	-61.43
CCCN(CC[NH+]1CCCC1)C(=O)C1=CC(OC)=CC(C(=O)[O-])=N1	REAL300004443827	0	49	0.0	-30.91	374.77	8.87	-22.04
CCCN(CC[NH+]1CCCC1)C(=O)C1=CC=C(C(=O)[O-])N1C	REAL300004443828	0	47	0.0	-71.92	351.69	9.14	-62.78
CCCN(CC[NH+]1CCCC1)C(=O)C1=CC=C(CCC(=O)[O-])C=C1	REAL300004443829	0	52	0.0	-70.71	392.80	11.33	-59.38
CCCN(CC[NH+]1CCCC1)C(=O)C1CC2(C1)C(C(=O)[O-])C2(F)F	REAL300004443830	0	50	0.0	-68.19	386.95	10.73	-57.46
CCCN(CC[NH+]1CCCC1)C(=O)C1=CSC(C(=O)[O-])=N1	REAL300004443831	0	42	0.0	-35.30	341.51	8.49	-26.81
CCCN(CC[NH+]1CCCC1)C(=O)C1=C(C)SC(C(=O)[O-])=C1	REAL300004443832	0	46	0.0	-69.31	367.77	9.79	-59.52
CCCN(CC[NH+]1CCCC1)C(=O)C1=CC2=C(SC(C(=O)[O-])=C2)S1	REAL300004443833	0	46	0.0	-80.56	377.82	10.21	-70.35
CCCN(CC[NH+]1CCCC1)C(=O)C1=CC(OC)=CC(C(=O)[O-])=C1Cl	REAL300004443834	0	50	0.0	-81.35	390.41	9.45	-71.90
CCCN(CC[NH+]1CCCC1)C(=O)C1=CC2=C(C(=O)[O-])C=CC=C2S1	REAL300004443835	0	49	0.0	-94.24	383.11	10.90	-83.34
CCCN(CC[NH+]1CCCC1)C(=O)CCC1=CC=CN=C1C(=O)[O-]	REAL300004443836	0	51	0.0	-66.60	392.09	9.91	-56.69
CCCN(CC[NH+]1CCCC1)C(=O)/C=C/C1=CC=C(C(=O)[O-])C=C1	REAL300004443837	0	50	0.0	-74.91	393.33	11.64	-63.27
CCCN(CC[NH+]1CCCC1)C(=O)C1=CC2=C(N1)C(C(=O)[O-])=CS2	REAL300004443838	0	47	0.0	-45.28	373.14	10.05	-35.23
CCCN(CC[NH+]1CCCC1)C(=O)C1=CC2=C(C=C(C(=O)[O-])S2)N1	REAL300004443839	0	47	0.0	-75.83	372.36	10.06	-65.77
CCCN(CC[NH+]1CCCC1)C(=O)C1=CC2=C(N1)C(C(=O)[O-])=CO2	REAL300004443840	0	47	0.0	-70.27	362.82	9.05	-61.22
CCCN(CC[NH+]1CCCC1)C(=O)C1=CC=CC(C(=O)[O-])=C1C	REAL300004443841	0	49	0.0	-77.55	373.43	10.72	-66.83
CCCN(CC[NH+]1CCCC1)C(=O)C=CC1=CC=C(C(=O)[O-])N=C1	REAL300004443842	0	49	0.0	-76.60	389.84	9.92	-66.68
CCCN(CC[NH+]1CCCC1)C(=O)C1=CC(C(=O)[O-])=CS1	REAL300004443843	0	43	0.0	-85.74	342.01	8.75	-76.99
CCCN(CC[NH+]1CCCC1)C(=O)[C@@H]1[C@H]2CC[C@H](O2)[C@@H]1C(=O)[O-]	REAL300004443844	0	51	0.0	-68.12	374.67	9.20	-58.92
CCCN(CC[NH+]1CCCC1)C(=O)C1=CC=CC2=C(C(=O)[O-])C=CC=C12	REAL300004443845	0	52	0.0	-78.71	399.48	12.27	-66.44
CCCN(CC[NH+]1CCCC1)C(=O)[C@@]1(C(C)C)C[C@H]1C(=O)[O-]	REAL300004443846	0	52	0.0	-45.55	364.60	9.50	-36.05
CCCN(CC[NH+]1CCCC1)C(=O)CC1=CC=C(C(=O)[O-])C=C1C	REAL300004443847	0	52	0.0	-80.85	394.27	11.36	-69.49
CCCN(CC[NH+]1CCCC1)C(=O)CC1=CC(C(=O)[O-])=CS1	REAL300004443848	0	46	0.0	-77.59	374.74	10.26	-67.33
CCCN(CC[NH+]1CCCC1)C(=O)CC1=CC=C(C(=O)[O-])C(F)=C1	REAL300004443849	0	49	0.0	-82.06	387.73	11.16	-70.90
CCCN(CC[NH+]1CCCC1)C(=O)C1=C2CCCCC2=C(C(=O)[O-])S1	REAL300004443850	0	53	0.0	-59.18	397.55	11.28	-47.90
O=C([O-])C1CCC[N@H+](CC(=O)NC2=CN3C=NN=C3C=C2)C1	REAL300004443884	1	39	0.0	-62.47	308.54	8.62	-53.85
O=C([O-])C1CCC[N@@H+](CC(=O)NC2=CN3C=NN=C3C=C2)C1	REAL300004443884	1	39	0.0	-60.21	307.73	8.17	-52.04
C[N@@H+]1CCCC(CCNC(=O)C2=CC=CC(OCC(=O)[O-])=C2)C1	REAL300004443953	0	47	0.0	-84.08	359.69	7.79	-76.29
C[N@H+]1CCCC(CCNC(=O)C2=CC=CC(OCC(=O)[O-])=C2)C1	REAL300004443953	1	47	0.0	-84.02	359.68	7.78	-76.24
CC(SC1=CC=CC=C1C(=O)NCCC1CCC[N@H+](C)C1)C(=O)[O-]	REAL300004443954	0	50	0.0	-85.66	381.16	9.26	-76.40
CC(SC1=CC=CC=C1C(=O)NCCC1CCC[N@@H+](C)C1)C(=O)[O-]	REAL300004443954	1	50	0.0	-85.73	381.16	9.27	-76.46
CCOC1=CC(C(=O)NCCC2CCC[N@H+](C)C2)=CC=C1OCC(=O)[O-]	REAL300004443955	0	54	0.0	-81.82	410.67	8.45	-73.37
CCOC1=CC(C(=O)NCCC2CCC[N@@H+](C)C2)=CC=C1OCC(=O)[O-]	REAL300004443955	1	54	0.0	-81.88	410.68	8.47	-73.41
C[N@@H+]1CCCC(CCNC(=O)CCC2=CC=C(C(=O)[O-])C=C2)C1	REAL300004443956	0	49	0.0	-80.79	374.67	8.99	-71.80
C[N@H+]1CCCC(CCNC(=O)CCC2=CC=C(C(=O)[O-])C=C2)C1	REAL300004443956	1	49	0.0	-80.72	374.66	8.99	-71.73
C[N@@H+]1CCCC(CCNC(=O)C=CC2=CC=C(C(=O)[O-])C=C2)C1	REAL300004443957	0	47	0.0	-80.44	363.12	8.71	-71.73
C[N@H+]1CCCC(CCNC(=O)C=CC2=CC=C(C(=O)[O-])C=C2)C1	REAL300004443957	1	47	0.0	-79.66	370.74	9.14	-70.52
C[N@@H+]1CCCC(CCNC(=O)CNS(=O)(=O)C2=CC=C(C(=O)[O-])C=C2)C1	REAL300004443958	0	51	0.0	-79.00	407.33	3.90	-75.10
C[N@H+]1CCCC(CCNC(=O)CNS(=O)(=O)C2=CC=C(C(=O)[O-])C=C2)C1	REAL300004443958	1	51	0.0	-79.23	407.33	3.89	-75.34
C[N@@H+]1CCCC(CCNC(=O)C2=CC(C(=O)[O-])=CC([N+](=O)[O-])=C2)C1	REAL300004443959	0	45	0.0	-76.88	356.77	8.17	-68.71
C[N@H+]1CCCC(CCNC(=O)C2=CC(C(=O)[O-])=CC([N+](=O)[O-])=C2)C1	REAL300004443959	1	45	0.0	-76.86	356.76	8.16	-68.70
C[N@@H+]1CCCC(CCNC(=O)C2=CC(C(=O)[O-])=CC([N+](=O)[O-])=C2)C1	REAL300004443960	0	45	0.0	-76.88	356.77	8.17	-68.71
C[N@H+]1CCCC(CCNC(=O)C2=CC(C(=O)[O-])=CC([N+](=O)[O-])=C2)C1	REAL300004443960	1	45	0.0	-76.86	356.76	8.16	-68.70
CC1=C(C(=O)[O-])C=NN1C1=CC=C(C(=O)NCCC2CCC[N@@H+](C)C2)C=C1	REAL300004443961	0	53	0.0	-81.61	403.61	9.07	-72.54
CC1=C(C(=O)[O-])C=NN1C1=CC=C(C(=O)NCCC2CCC[N@H+](C)C2)C=C1	REAL300004443961	1	53	0.0	-80.86	411.22	9.50	-71.36
C[N@@H+]1CCCC(CCNC(=O)C2=CC(C(=O)[O-])=NN2C2=CC=CC=C2)C1	REAL300004443962	0	50	0.0	-78.99	386.72	8.52	-70.47
C[N@H+]1CCCC(CCNC(=O)C2=CC(C(=O)[O-])=NN2C2=CC=CC=C2)C1	REAL300004443962	1	50	0.0	-78.77	386.72	8.52	-70.25
C[N@@H+]1CCCC(CCNC(=O)CCC2=CC=CC=C2C(=O)[O-])C1	REAL300004443963	0	49	0.0	-74.81	365.72	8.73	-66.08
C[N@H+]1CCCC(CCNC(=O)CCC2=CC=CC=C2C(=O)[O-])C1	REAL300004443963	1	49	0.0	-75.41	366.02	8.73	-66.68
CC1=CC(C(=O)NCCC2CCC[N@@H+](C)C2)=CC(C)=C1OCC(=O)[O-]	REAL300004443964	0	53	0.0	-77.97	411.34	9.78	-68.19
CC1=CC(C(=O)NCCC2CCC[N@H+](C)C2)=CC(C)=C1OCC(=O)[O-]	REAL300004443964	1	53	0.0	-78.73	403.69	9.33	-69.40
C[N@@H+]1CCCC(CCNC(=O)CC2=CC=CC(C(=O)[O-])=C2)C1	REAL300004443965	0	46	0.0	-86.36	353.28	8.18	-78.18
C[N@H+]1CCCC(CCNC(=O)CC2=CC=CC(C(=O)[O-])=C2)C1	REAL300004443965	1	46	0.0	-85.52	360.89	8.61	-76.91
C[N@@H+]1CCCC(CCNC(=O)C2=CC=C(C(=O)[O-])C=C2F)C1	REAL300004443966	0	43	0.0	-77.22	333.13	7.58	-69.64
C[N@H+]1CCCC(CCNC(=O)C2=CC=C(C(=O)[O-])C=C2F)C1	REAL300004443966	1	43	0.0	-77.22	333.12	7.59	-69.63
C[N@@H+]1CCCC(CCNC(=O)CC2=CC=C(C(=O)[O-])C=C2)C1	REAL300004443967	0	46	0.0	-87.44	353.27	8.19	-79.25
C[N@H+]1CCCC(CCNC(=O)CC2=CC=C(C(=O)[O-])C=C2)C1	REAL300004443967	1	46	0.0	-87.41	353.27	8.19	-79.22
CC1=NC(C(=O)NCCC2CCC[N@@H+](C)C2)=CC=C1C(=O)[O-]	REAL300004443968	0	45	0.0	-67.97	342.29	6.30	-61.67
CC1=NC(C(=O)NCCC2CCC[N@H+](C)C2)=CC=C1C(=O)[O-]	REAL300004443968	1	45	0.0	-67.96	342.29	6.29	-61.67
C[N@@H+]1CCCC(CCNC(=O)C2=CC(Br)=CC(C(=O)[O-])=C2)C1	REAL300004443969	0	43	0.0	-79.62	349.89	8.12	-71.50
C[N@H+]1CCCC(CCNC(=O)C2=CC(Br)=CC(C(=O)[O-])=C2)C1	REAL300004443969	1	43	0.0	-79.63	349.88	8.11	-71.52
C[N@@H+]1CCCC(CCNC(=O)C2=CC=CC(CC(=O)[O-])=C2)C1	REAL300004443970	0	46	0.0	-81.42	350.79	8.28	-73.14
C[N@H+]1CCCC(CCNC(=O)C2=CC=CC(CC(=O)[O-])=C2)C1	REAL300004443970	1	46	0.0	-81.02	350.79	8.27	-72.75
C[N@@H+]1CCCC(CCNC(=O)C2=CC=CC=C2C2=CC=CC=C2C(=O)[O-])C1	REAL300004443971	0	53	0.0	-81.21	394.58	10.91	-70.30
C[N@H+]1CCCC(CCNC(=O)C2=CC=CC=C2C2=CC=CC=C2C(=O)[O-])C1	REAL300004443971	1	53	0.0	-79.47	394.58	10.90	-68.57
CC1=COC(CC(=O)[O-])=C1C(=O)NCCC1CCC[N@@H+](C)C1	REAL300004443972	0	46	0.0	-65.82	357.91	7.05	-58.77
CC1=COC(CC(=O)[O-])=C1C(=O)NCCC1CCC[N@H+](C)C1	REAL300004443972	1	46	0.0	-63.98	357.91	7.05	-56.93
C[N@@H+]1CCCC(CCNC(=O)CC2CCC(C(=O)[O-])CC2)C1	REAL300004443973	0	52	0.0	-82.36	373.41	8.44	-73.92
C[N@H+]1CCCC(CCNC(=O)CC2CCC(C(=O)[O-])CC2)C1	REAL300004443973	1	52	0.0	-74.94	366.26	8.24	-66.70
C[N@@H+]1CCCC(CCNC(=O)C23CCC(C(=O)[O-])(CC2)C3)C1	REAL300004443974	0	50	0.0	-83.64	370.26	8.34	-75.30
C[N@H+]1CCCC(CCNC(=O)C23CCC(C(=O)[O-])(CC2)C3)C1	REAL300004443974	1	50	0.0	-84.52	362.48	7.90	-76.62
C[N@@H+]1CCCC(CCNC(=O)C23CCC(C(=O)[O-])(CC2)CC3)C1	REAL300004443975	0	53	0.0	-78.13	372.16	8.41	-69.72
C[N@H+]1CCCC(CCNC(=O)C23CCC(C(=O)[O-])(CC2)CC3)C1	REAL300004443975	1	53	0.0	-78.14	372.16	8.42	-69.72
C[N@@H+]1CCCC(CCNC(=O)C2=CC=NC3=C(C(=O)[O-])C=NN32)C1	REAL300004443976	0	45	0.0	-78.62	350.47	6.81	-71.81
C[N@H+]1CCCC(CCNC(=O)C2=CC=NC3=C(C(=O)[O-])C=NN32)C1	REAL300004443976	1	45	0.0	-78.62	350.46	6.81	-71.81
C[N@@H+]1CCCC(CCNC(=O)C2=C(CC(=O)[O-])C3=CC=CC=C3N2)C1	REAL300004443977	0	50	0.0	-86.86	380.75	8.22	-78.64
C[N@H+]1CCCC(CCNC(=O)C2=C(CC(=O)[O-])C3=CC=CC=C3N2)C1	REAL300004443977	1	50	0.0	-86.11	380.75	8.21	-77.90
C[N@@H+]1CCCC(CCNC(=O)CC2CCCC3=CC=C(C(=O)[O-])C=C32)C1	REAL300004443978	0	56	0.0	-76.72	407.51	10.40	-66.32
C[N@H+]1CCCC(CCNC(=O)CC2CCCC3=CC=C(C(=O)[O-])C=C32)C1	REAL300004443978	1	56	0.0	-76.13	407.50	10.40	-65.73
C[N@@H+]1CCCC(CCNC(=O)C2=CC=C(C=CC(=O)[O-])O2)C1	REAL300004443979	0	44	0.0	-69.33	348.16	7.09	-62.24
C[N@H+]1CCCC(CCNC(=O)C2=CC=C(C=CC(=O)[O-])O2)C1	REAL300004443979	1	44	0.0	-69.32	348.15	7.09	-62.23
C[N@@H+]1CCCC(CCNC(=O)C2(C(=O)[O-])CC3(CCC3)C2)C1	REAL300004443980	0	50	0.0	-61.98	367.13	8.66	-53.32
C[N@H+]1CCCC(CCNC(=O)C2(C(=O)[O-])CC3(CCC3)C2)C1	REAL300004443980	1	50	0.0	-60.81	367.13	8.66	-52.15
C[N@@H+]1CCCC(CCNC(=O)C2=CC=C(OCC(=O)[O-])C=C2)C1	REAL300004443981	0	47	0.0	-76.56	359.61	7.79	-68.77
C[N@H+]1CCCC(CCNC(=O)C2=CC=C(OCC(=O)[O-])C=C2)C1	REAL300004443981	1	47	0.0	-75.83	367.22	8.23	-67.60
C[N@@H+]1CCCC(CCNC(=O)C2CC(C(=O)[O-])=NN2C2=CC=CC=C2)C1	REAL300004443982	0	52	0.0	-86.19	396.97	8.09	-78.10
C[N@H+]1CCCC(CCNC(=O)C2CC(C(=O)[O-])=NN2C2=CC=CC=C2)C1	REAL300004443982	1	52	0.0	-84.32	396.49	8.08	-76.24
C[N@@H+]1CCCC(CCNC(=O)C2=CC=C(CC(=O)[O-])C=C2)C1	REAL300004443983	0	46	0.0	-73.64	358.42	8.72	-64.92
C[N@H+]1CCCC(CCNC(=O)C2=CC=C(CC(=O)[O-])C=C2)C1	REAL300004443983	1	46	0.0	-73.98	358.40	8.72	-65.26
C[N@@H+]1CCCC(CCNC(=O)C2=CC=C(C=CC(=O)[O-])C=C2)C1	REAL300004443984	0	47	0.0	-78.07	360.68	8.80	-69.27
C[N@H+]1CCCC(CCNC(=O)C2=CC=C(C=CC(=O)[O-])C=C2)C1	REAL300004443984	1	47	0.0	-78.05	360.67	8.79	-69.26
C[N@@H+]1CCCC(CCNC(=O)C=CC2=CC(C(=O)[O-])=CO2)C1	REAL300004443985	0	44	0.0	-77.34	347.68	6.95	-70.39
C[N@H+]1CCCC(CCNC(=O)C=CC2=CC(C(=O)[O-])=CO2)C1	REAL300004443985	1	44	0.0	-76.58	355.29	7.39	-69.19
C[N@@H+]1CCCC(CCNC(=O)C2=CC=CC=C2CCC(=O)[O-])C1	REAL300004443986	0	49	0.0	-84.44	363.97	9.05	-75.39
C[N@H+]1CCCC(CCNC(=O)C2=CC=CC=C2CCC(=O)[O-])C1	REAL300004443986	1	49	0.0	-84.48	363.58	9.03	-75.45
C[N@@H+]1CCCC(CCNC(=O)COCC2=C(C(=O)[O-])N=CO2)C1	REAL300004443987	0	46	0.0	-87.87	361.37	3.26	-84.61
C[N@H+]1CCCC(CCNC(=O)COCC2=C(C(=O)[O-])N=CO2)C1	REAL300004443987	1	46	0.0	-87.24	361.37	3.25	-83.99
C[N@@H+]1CCCC(CCNC(=O)C=CC2=CC=C(C(=O)[O-])O2)C1	REAL300004443988	0	44	0.0	-73.66	349.21	7.32	-66.34
C[N@H+]1CCCC(CCNC(=O)C=CC2=CC=C(C(=O)[O-])O2)C1	REAL300004443988	1	44	0.0	-73.71	349.20	7.32	-66.39
CC1=CC=C(C(=O)NCCC2CCC[N@@H+](C)C2)C=C1C(=O)[O-]	REAL300004443989	0	46	0.0	-86.69	344.59	8.04	-78.65
CC1=CC=C(C(=O)NCCC2CCC[N@H+](C)C2)C=C1C(=O)[O-]	REAL300004443989	1	46	0.0	-86.72	344.59	8.04	-78.68
CC1=NC=C(C(=O)[O-])C=C1C(=O)NCCC1CCC[N@@H+](C)C1	REAL300004443990	0	45	0.0	-64.83	340.05	6.37	-58.46
CC1=NC=C(C(=O)[O-])C=C1C(=O)NCCC1CCC[N@H+](C)C1	REAL300004443990	1	45	0.0	-64.87	340.03	6.37	-58.50
C[N@@H+]1CCCC(CCNC(=O)CCCN2C=CC(C(=O)[O-])=N2)C1	REAL300004443991	0	49	0.0	-95.62	385.92	7.49	-88.13
C[N@H+]1CCCC(CCNC(=O)CCCN2C=CC(C(=O)[O-])=N2)C1	REAL300004443991	1	49	0.0	-95.26	385.90	7.48	-87.78
C[N@@H+]1CCCC(CCNC(=O)[C@H]2CC[C@@H](CCC(=O)[O-])O2)C1	REAL300004443992	0	50	0.0	-85.29	372.17	7.42	-77.87
C[N@H+]1CCCC(CCNC(=O)[C@H]2CC[C@@H](CCC(=O)[O-])O2)C1	REAL300004443992	1	50	0.0	-84.49	379.79	7.87	-76.62
C[N@@H+]1CCCC(CCNC(=O)CC[C@@H]2C[C@H](C(=O)[O-])CO2)C1	REAL300004443993	0	50	0.0	-75.99	378.07	6.73	-69.26
C[N@H+]1CCCC(CCNC(=O)CC[C@@H]2C[C@H](C(=O)[O-])CO2)C1	REAL300004443993	1	50	0.0	-77.61	371.33	6.31	-71.30
C[N@@H+]1CCCC(CCNC(=O)[C@@H]2C3C=CC(CC3)[C@@H]2C(=O)[O-])C1	REAL300004443994	0	51	0.0	-68.22	360.17	8.56	-59.66
C[N@H+]1CCCC(CCNC(=O)[C@@H]2C3C=CC(CC3)[C@@H]2C(=O)[O-])C1	REAL300004443994	1	51	0.0	-61.26	352.22	8.89	-52.37
C[N@@H+]1CCCC(CCNC(=O)CN2CCCC(C(=O)[O-])C2)C1	REAL300004443995	1	51	0.0	-79.98	363.49	5.19	-74.79
C[N@H+]1CCCC(CCNC(=O)CN2CCCC(C(=O)[O-])C2)C1	REAL300004443995	1	51	0.0	-80.93	363.48	5.20	-75.73
C[N@@H+]1CCCC(CCNC(=O)C2(C(=O)[O-])CC2C2=CC=CC=C2)C1	REAL300004443996	0	50	0.0	-61.22	372.32	9.34	-51.88
C[N@H+]1CCCC(CCNC(=O)C2(C(=O)[O-])CC2C2=CC=CC=C2)C1	REAL300004443996	1	50	0.0	-60.58	378.50	9.81	-50.77
C[N@@H+]1CCCC(CCNC(=O)C2=C(CC(=O)[O-])C3=CC=CC=C3N2)C1	REAL300004443997	0	50	0.0	-86.86	380.75	8.22	-78.64
C[N@H+]1CCCC(CCNC(=O)C2=C(CC(=O)[O-])C3=CC=CC=C3N2)C1	REAL300004443997	1	50	0.0	-86.11	380.75	8.21	-77.90
C[N@@H+]1CCCC(CCNC(=O)CN2C=C(C(=O)[O-])C3=CC=CC=C32)C1	REAL300004443998	0	50	0.0	-95.71	386.62	9.63	-86.08
C[N@H+]1CCCC(CCNC(=O)CN2C=C(C(=O)[O-])C3=CC=CC=C32)C1	REAL300004443998	1	50	0.0	-96.13	386.62	9.63	-86.50
CC1=CC=C(C(=O)[O-])C=C1C(=O)NCCC1CCC[N@@H+](C)C1	REAL300004443999	0	46	0.0	-67.07	344.63	8.19	-58.88
CC1=CC=C(C(=O)[O-])C=C1C(=O)NCCC1CCC[N@H+](C)C1	REAL300004443999	1	46	0.0	-67.17	344.63	8.18	-58.99
CC1=C(C(=O)[O-])C=NC=C1C(=O)NCCC1CCC[N@@H+](C)C1	REAL300004444000	0	45	0.0	-76.64	334.27	6.27	-70.37
CC1=C(C(=O)[O-])C=NC=C1C(=O)NCCC1CCC[N@H+](C)C1	REAL300004444000	1	45	0.0	-76.69	334.27	6.27	-70.42
CC1=CC(C(=O)[O-])=CC=C1C(=O)NCCC1CCC[N@@H+](C)C1	REAL300004444001	0	46	0.0	-76.72	344.65	8.18	-68.54
CC1=CC(C(=O)[O-])=CC=C1C(=O)NCCC1CCC[N@H+](C)C1	REAL300004444001	1	46	0.0	-76.78	344.63	8.18	-68.60
C[N@@H+]1CCCC(CCNC(=O)C2=CC=C(C(=O)[O-])C=C2Cl)C1	REAL300004444002	0	43	0.0	-75.67	341.08	8.01	-67.66
C[N@H+]1CCCC(CCNC(=O)C2=CC=C(C(=O)[O-])C=C2Cl)C1	REAL300004444002	1	43	0.0	-75.65	341.08	8.01	-67.64
C[N@@H+]1CCCC(CCNC(=O)C2CC3(CC(C(=O)[O-])C3)C2)C1	REAL300004444003	0	50	0.0	-78.02	377.14	8.80	-69.22
C[N@H+]1CCCC(CCNC(=O)C2CC3(CC(C(=O)[O-])C3)C2)C1	REAL300004444003	1	50	0.0	-76.78	376.88	8.81	-67.97
COC1=CC(C(=O)[O-])=NC(C(=O)NCCC2CCC[N@H+](C)C2)=C1	REAL300004444004	0	46	0.0	-64.50	356.45	5.11	-59.39
COC1=CC(C(=O)[O-])=NC(C(=O)NCCC2CCC[N@@H+](C)C2)=C1	REAL300004444004	1	46	0.0	-64.58	356.46	5.12	-59.46
C[N@@H+]1CCCC(CCNC(=O)C2=CC=C(CCC(=O)[O-])C=C2)C1	REAL300004444005	0	49	0.0	-76.14	372.18	9.08	-67.06
C[N@H+]1CCCC(CCNC(=O)C2=CC=C(CCC(=O)[O-])C=C2)C1	REAL300004444005	1	49	0.0	-75.32	379.80	9.52	-65.80
C[N@@H+]1CCCC(CCNC(=O)C2CC3(C2)C(C(=O)[O-])C3(F)F)C1	REAL300004444006	0	47	0.0	-86.65	362.32	7.99	-78.66
C[N@H+]1CCCC(CCNC(=O)C2CC3(C2)C(C(=O)[O-])C3(F)F)C1	REAL300004444006	1	47	0.0	-68.29	362.72	8.00	-60.29
CC1=C(C(=O)NCCC2CCC[N@@H+](C)C2)C=C(C(=O)[O-])S1	REAL300004444007	0	43	0.0	-67.81	337.86	7.34	-60.47
CC1=C(C(=O)NCCC2CCC[N@H+](C)C2)C=C(C(=O)[O-])S1	REAL300004444007	1	43	0.0	-67.77	337.85	7.34	-60.43
C[N@@H+]1CCCC(CCNC(=O)C2=CC3=C(SC(C(=O)[O-])=C3)S2)C1	REAL300004444008	0	43	0.0	-77.43	358.42	8.08	-69.35
C[N@H+]1CCCC(CCNC(=O)C2=CC3=C(SC(C(=O)[O-])=C3)S2)C1	REAL300004444008	1	43	0.0	-77.41	358.41	8.08	-69.33
COC1=CC(C(=O)[O-])=C(Cl)C(C(=O)NCCC2CCC[N@H+](C)C2)=C1	REAL300004444009	0	47	0.0	-80.17	366.31	7.19	-72.98
COC1=CC(C(=O)[O-])=C(Cl)C(C(=O)NCCC2CCC[N@@H+](C)C2)=C1	REAL300004444009	1	47	0.0	-80.15	366.32	7.19	-72.96
CC1=C(C(=O)[O-])C=CC(F)=C1C(=O)NCCC1CCC[N@@H+](C)C1	REAL300004444010	0	46	0.0	-69.33	352.53	7.81	-61.52
CC1=C(C(=O)[O-])C=CC(F)=C1C(=O)NCCC1CCC[N@H+](C)C1	REAL300004444010	1	46	0.0	-70.78	356.59	7.91	-62.87
C[N@@H+]1CCCC(CCNC(=O)C2=CC3=C(C(=O)[O-])C=CC=C3S2)C1	REAL300004444011	0	46	0.0	-86.57	363.78	8.78	-77.79
C[N@H+]1CCCC(CCNC(=O)C2=CC3=C(C(=O)[O-])C=CC=C3S2)C1	REAL300004444011	1	46	0.0	-86.60	363.77	8.78	-77.82
C[N@@H+]1CCCC(CCNC(=O)CCC2=CC=CN=C2C(=O)[O-])C1	REAL300004444012	0	48	0.0	-81.07	362.23	6.97	-74.10
C[N@H+]1CCCC(CCNC(=O)CCC2=CC=CN=C2C(=O)[O-])C1	REAL300004444012	1	48	0.0	-78.69	361.54	6.96	-71.73
C[N@@H+]1CCCC(CCNC(=O)/C=C/C2=CC=C(C(=O)[O-])C=C2)C1	REAL300004444013	0	47	0.0	-80.44	363.13	8.71	-71.73
C[N@H+]1CCCC(CCNC(=O)/C=C/C2=CC=C(C(=O)[O-])C=C2)C1	REAL300004444013	1	47	0.0	-80.43	363.12	8.70	-71.73
C[N@@H+]1CCCC(CCNC(=O)C2(C(=O)[O-])CC3(CCC3)C2)C1	REAL300004444014	0	50	0.0	-61.98	367.13	8.66	-53.32
C[N@H+]1CCCC(CCNC(=O)C2(C(=O)[O-])CC3(CCC3)C2)C1	REAL300004444014	1	50	0.0	-60.81	367.13	8.66	-52.15
C[N@@H+]1CCCC(CCNC(=O)C2=CC3=C(N2)C(C(=O)[O-])=CS3)C1	REAL300004444015	0	44	0.0	-68.70	353.78	6.52	-62.18
C[N@H+]1CCCC(CCNC(=O)C2=CC3=C(N2)C(C(=O)[O-])=CS3)C1	REAL300004444015	1	44	0.0	-68.74	353.77	6.51	-62.23
C[N@@H+]1CCCC(CCNC(=O)C2=CC3=C(C=C(C(=O)[O-])S3)N2)C1	REAL300004444016	0	44	0.0	-77.48	353.96	6.65	-70.83
C[N@H+]1CCCC(CCNC(=O)C2=CC3=C(C=C(C(=O)[O-])S3)N2)C1	REAL300004444016	1	44	0.0	-77.49	353.95	6.65	-70.84
C[N@@H+]1CCCC(CCNC(=O)C2=CC3=C(N2)C(C(=O)[O-])=CO3)C1	REAL300004444017	0	44	0.0	-69.22	352.76	6.11	-63.11
C[N@H+]1CCCC(CCNC(=O)C2=CC3=C(N2)C(C(=O)[O-])=CO3)C1	REAL300004444017	1	44	0.0	-69.92	345.12	5.66	-64.26
CC1=C(C(=O)[O-])C=CC=C1C(=O)NCCC1CCC[N@@H+](C)C1	REAL300004444018	0	46	0.0	-83.80	338.77	8.08	-75.72
CC1=C(C(=O)[O-])C=CC=C1C(=O)NCCC1CCC[N@H+](C)C1	REAL300004444018	1	46	0.0	-83.75	338.73	8.07	-75.68
C[N@@H+]1CCCC(CCNC(=O)C=CC2=CC=C(C(=O)[O-])N=C2)C1	REAL300004444019	0	46	0.0	-81.80	358.90	6.93	-74.87
C[N@H+]1CCCC(CCNC(=O)C=CC2=CC=C(C(=O)[O-])N=C2)C1	REAL300004444019	1	46	0.0	-81.07	366.51	7.36	-73.71
C[N@@H+]1CCCC(CCNC(=O)[C@@H]2[C@H]3CC[C@H](O3)[C@@H]2C(=O)[O-])C1	REAL300004444020	0	48	0.0	-74.82	349.02	5.71	-69.11
C[N@H+]1CCCC(CCNC(=O)[C@@H]2[C@H]3CC[C@H](O3)[C@@H]2C(=O)[O-])C1	REAL300004444020	1	48	0.0	-74.28	356.54	6.21	-68.07
C[N@@H+]1CCCC(CCNC(=O)C2=CC=CC3=C(C(=O)[O-])C=CC=C23)C1	REAL300004444021	0	49	0.0	-82.80	364.60	9.58	-73.22
C[N@H+]1CCCC(CCNC(=O)C2=CC=CC3=C(C(=O)[O-])C=CC=C23)C1	REAL300004444021	1	49	0.0	-82.80	364.60	9.58	-73.22
CC1=CC(C(=O)[O-])=CC=C1CC(=O)NCCC1CCC[N@@H+](C)C1	REAL300004444022	0	49	0.0	-87.75	377.62	9.09	-78.66
CC1=CC(C(=O)[O-])=CC=C1CC(=O)NCCC1CCC[N@H+](C)C1	REAL300004444022	1	49	0.0	-87.68	377.58	9.08	-78.60
C[N@@H+]1CCCC(CCNC(=O)CC2=CC(C(=O)[O-])=CS2)C1	REAL300004444023	0	43	0.0	-85.25	344.82	7.32	-77.93
C[N@H+]1CCCC(CCNC(=O)CC2=CC(C(=O)[O-])=CS2)C1	REAL300004444023	1	43	0.0	-84.70	344.81	7.32	-77.38
C[N@@H+]1CCCC(CCNC(=O)CC2=CC=C(C(=O)[O-])C(F)=C2)C1	REAL300004444024	0	46	0.0	-89.19	365.45	8.66	-80.53
C[N@H+]1CCCC(CCNC(=O)CC2=CC=C(C(=O)[O-])C(F)=C2)C1	REAL300004444024	1	46	0.0	-89.31	365.43	8.65	-80.66
C[N@@H+]1CCCC(CCNC(=O)C2=C3CCCCC3=C(C(=O)[O-])S2)C1	REAL300004444025	0	50	0.0	-71.20	377.61	9.05	-62.15
C[N@H+]1CCCC(CCNC(=O)C2=C3CCCCC3=C(C(=O)[O-])S2)C1	REAL300004444025	1	50	0.0	-71.21	377.60	9.04	-62.17
C[N@@H+]1CCCC(CCNC(=O)C23CCC(C(=O)[O-])(CC2)CC3)C1	REAL300004444026	0	53	0.0	-78.13	372.16	8.41	-69.72
C[N@H+]1CCCC(CCNC(=O)C23CCC(C(=O)[O-])(CC2)CC3)C1	REAL300004444026	1	53	0.0	-78.14	372.16	8.42	-69.72
CCCN(CC[NH+]1CCCCCC1)C(=O)C1=CC=C(C(=O)[O-])C=C1	REAL300004444066	0	52	0.0	-73.33	378.77	10.88	-62.45
CCCN(CC[NH+]1CCCCCC1)C(=O)C1=CC=CC(OCC(=O)[O-])=C1	REAL300004444067	0	56	0.0	-71.71	411.74	11.19	-60.52
CCCN(CC[NH+]1CCCCCC1)C(=O)C1=CC=CC(C(=O)[O-])=C1	REAL300004444068	0	52	0.0	-78.25	378.86	10.90	-67.35
CCCN(CC[NH+]1CCCCCC1)C(=O)C1=CC=C(C(=O)[O-])S1	REAL300004444069	0	49	0.0	-74.64	368.80	9.79	-64.85
CCCN(CC[NH+]1CCCCCC1)C(=O)C1=CC=CC(C(=O)[O-])=N1	REAL300004444070	0	51	0.0	-31.21	372.96	10.56	-20.65
CCCN(CC[NH+]1CCCCCC1)C(=O)CCC1=CC=C(C(=O)[O-])C=C1	REAL300004444071	0	58	0.0	-76.41	430.28	12.82	-63.59
CCCN(CC[NH+]1CCCCCC1)C(=O)C1=CC=NC(C(=O)[O-])=C1	REAL300004444072	0	51	0.0	-76.02	376.49	9.16	-66.86
CCCN(CC[NH+]1CCCCCC1)C(=O)C=CC1=CC=C(C(=O)[O-])C=C1	REAL300004444073	0	56	0.0	-75.60	419.75	12.58	-63.02
CCCN(CC[NH+]1CCCCCC1)C(=O)C1=CC(C(=O)[O-])=CC([N+](=O)[O-])=C1	REAL300004444074	0	54	0.0	-65.90	402.44	11.36	-54.54
CCCN(CC[NH+]1CCCCCC1)C(=O)C1=CC(C(=O)[O-])=CC([N+](=O)[O-])=C1	REAL300004444075	0	54	0.0	-65.90	402.44	11.36	-54.54
CCCN(CC[NH+]1CCCCCC1)C(=O)C1=CC=C(C(=O)[O-])O1	REAL300004444076	0	49	0.0	-42.88	367.15	9.78	-33.10
CCCN(CC[NH+]1CCCCCC1)C(=O)CCC1=CC=CC=C1C(=O)[O-]	REAL300004444077	0	58	0.0	-69.88	421.73	12.56	-57.32
CCCN(CC[NH+]1CCCCCC1)C(=O)C1=CC(C)=C(OCC(=O)[O-])C(C)=C1	REAL300004444078	0	62	0.0	-75.38	452.45	12.63	-62.75
CCCN(CC[NH+]1CCCCCC1)C(=O)CC1=CC=CC(C(=O)[O-])=C1	REAL300004444079	0	55	0.0	-77.01	405.47	11.90	-65.11
CCCN(CC[NH+]1CCCCCC1)C(=O)C1CCCC(C(=O)[O-])C1	REAL300004444080	0	58	0.0	-89.26	408.55	11.38	-77.88
CCCN(CC[NH+]1CCCCCC1)C(=O)C1=CC=C(C(=O)[O-])N=C1	REAL300004444081	0	51	0.0	-74.75	376.42	9.14	-65.61
CCCN(CC[NH+]1CCCCCC1)C(=O)C1=CC=C(C(=O)[O-])C=N1	REAL300004444082	0	51	0.0	-56.35	377.12	10.58	-45.77
CCCN(CC[NH+]1CCCCCC1)C(=O)CC(C)(C)CC(=O)[O-]	REAL300004444083	0	57	0.0	-67.35	389.96	10.67	-56.68
CCCN(CC[NH+]1CCCCCC1)C(=O)C1=CC=C(C(=O)[O-])C=C1F	REAL300004444084	0	52	0.0	-71.59	384.17	10.93	-60.66
CCCN(CC[NH+]1CCCCCC1)C(=O)C1=CN=C(C(=O)[O-])C=N1	REAL300004444085	0	50	0.0	-69.63	373.28	8.68	-60.95
CCCN(CC[NH+]1CCCCCC1)C(=O)[C@H]1CC[C@H](C(=O)[O-])CC1	REAL300004444086	0	58	0.0	-73.42	405.53	11.27	-62.15
CCCN(CC[NH+]1CCCCCC1)C(=O)C1CCC(C(=O)[O-])CC1	REAL300004444087	0	58	0.0	-74.53	406.29	11.27	-63.26
CCCN(CC[NH+]1CCCCCC1)C(=O)CC1=CC=C(C(=O)[O-])C=C1	REAL300004444088	0	55	0.0	-79.04	408.88	12.01	-67.03
CCCN(CC[NH+]1CCCCCC1)C(=O)CN1C=C(C(=O)[O-])N=N1	REAL300004444089	0	51	0.0	-79.31	386.08	7.96	-71.35
CCCN(CC[NH+]1CCCCCC1)C(=O)C1=CC=C(C(=O)[O-])C(C)=N1	REAL300004444090	0	54	0.0	-56.71	387.80	11.13	-45.58
CCCN(CC[NH+]1CCCCCC1)C(=O)C1=CC=C(C(=O)[O-])C=C1	REAL300004444091	0	52	0.0	-73.33	378.77	10.88	-62.45
CCCN(CC[NH+]1CCCCCC1)C(=O)[C@H]1CC[C@@H](C(=O)[O-])C1	REAL300004444092	0	55	0.0	-75.90	389.44	10.78	-65.12
CCCN(CC[NH+]1CCCCCC1)C(=O)C1=CC=CC(CC(=O)[O-])=C1	REAL300004444093	0	55	0.0	-70.48	401.03	11.67	-58.81
CCCN(CC[NH+]1CCCCCC1)C(=O)C1=C(CC(=O)[O-])OC=C1	REAL300004444094	0	52	0.0	-70.40	376.41	9.79	-60.61
CCCN(CC[NH+]1CCCCCC1)C(=O)C1=C(CC(=O)[O-])OC=C1C	REAL300004444095	0	55	0.0	-65.84	409.39	10.69	-55.15
CCCN(CC[NH+]1CCCCCC1)C(=O)C1=CC(C(=O)[O-])=CC=N1	REAL300004444096	0	51	0.0	-76.77	377.58	10.51	-66.26
CCCN(CC[NH+]1CCCCCC1)C(=O)CC1CCC(C(=O)[O-])CC1	REAL300004444097	0	61	0.0	-74.08	429.03	12.28	-61.80
CCCN(CC[NH+]1CCCCCC1)C(=O)CC(C)(C)CC(=O)[O-]	REAL300004444098	0	57	0.0	-67.35	389.96	10.67	-56.68
CCCN(CC[NH+]1CCCCCC1)C(=O)CC(C)CC(=O)[O-]	REAL300004444099	0	54	0.0	-72.68	383.90	10.43	-62.25
CCCN(CC[NH+]1CCCCCC1)C(=O)C1=CC=NC2=C(C(=O)[O-])C=NN21	REAL300004444100	0	54	0.0	-80.19	408.45	10.46	-69.73
CCCN(CC[NH+]1CCCCCC1)C(=O)C1=C(CC(=O)[O-])C2=CC=CC=C2N1	REAL300004444101	0	59	0.0	-77.34	428.08	12.65	-64.69
CCCN(CC[NH+]1CCCCCC1)C(=O)C1=NOC(C(=O)[O-])=C1	REAL300004444102	0	48	0.0	-56.12	361.67	9.28	-46.84
CCCN(CC[NH+]1CCCCCC1)C(=O)C1=C(C)OC(C(=O)[O-])=C1	REAL300004444103	0	52	0.0	-71.33	377.59	10.01	-61.32
CCCN(CC[NH+]1CCCCCC1)C(=O)C1=CC(C)=C(C(=O)[O-])O1	REAL300004444104	0	52	0.0	-40.59	381.32	10.29	-30.30
CCCN(CC[NH+]1CCCCCC1)C(=O)CN1C=C(C(=O)[O-])C=N1	REAL300004444105	0	52	0.0	-76.17	390.96	9.43	-66.74
CCCN(CC[NH+]1CCCCCC1)C(=O)C1=CC=C(C=CC(=O)[O-])O1	REAL300004444106	0	53	0.0	-51.47	396.18	11.07	-40.40
CCCN(CC[NH+]1CCCCCC1)C(=O)C1=CC=C(OCC(=O)[O-])C=C1	REAL300004444107	0	56	0.0	-71.35	408.16	10.99	-60.36
CCCN(CC[NH+]1CCCCCC1)C(=O)CCSCC(=O)[O-]	REAL300004444108	0	52	0.0	-70.70	394.32	10.57	-60.13
CCCN(CC[NH+]1CCCCCC1)C(=O)C1=CC=C(C(=O)[O-])C=N1	REAL300004444109	0	51	0.0	-56.35	377.12	10.58	-45.77
CCCN(CC[NH+]1CCCCCC1)C(=O)COCC(=O)[O-]	REAL300004444110	0	49	0.0	-75.38	363.43	9.25	-66.13
CCCN(CC[NH+]1CCCCCC1)C(=O)C1=CC(C(=O)[O-])=NN1C	REAL300004444111	0	52	0.0	-77.08	377.17	8.55	-68.53
CCCN(CC[NH+]1CCCCCC1)C(=O)[C@H]1C[C@@H](C)[C@H](C(=O)[O-])O1	REAL300004444112	0	56	0.0	-77.97	403.84	10.76	-67.21
CCCN(CC[NH+]1CCCCCC1)C(=O)C1=CC=C(CC(=O)[O-])C=C1	REAL300004444113	0	55	0.0	-67.93	399.35	11.50	-56.43
CCCN(CC[NH+]1CCCCCC1)C(=O)C1=CC=C(C=CC(=O)[O-])C=C1	REAL300004444114	0	56	0.0	-73.74	409.23	12.00	-61.74
CCCN(CC[NH+]1CCCCCC1)C(=O)C=CC1=CC(C(=O)[O-])=CO1	REAL300004444115	0	53	0.0	-71.85	404.27	10.82	-61.03
CCCN(CC[NH+]1CCCCCC1)C(=O)COCC1=C(C(=O)[O-])N=CO1	REAL300004444116	0	55	0.0	-79.66	416.98	7.10	-72.56
CCCN(CC[NH+]1CCCCCC1)C(=O)C=CC1=CC=C(C(=O)[O-])O1	REAL300004444117	0	53	0.0	-70.52	405.83	11.18	-59.34
CCCN(CC[NH+]1CCCCCC1)C(=O)[C@H]1CC[C@@H](C(=O)[O-])C1	REAL300004444118	0	55	0.0	-75.90	389.44	10.78	-65.12
CCCN(CC[NH+]1CCCCCC1)C(=O)C1=CC=C(C)C(C(=O)[O-])=C1	REAL300004444119	0	55	0.0	-93.10	393.22	11.29	-81.81
CCCN(CC[NH+]1CCCCCC1)C(=O)C1=CN=CC(C(=O)[O-])=C1	REAL300004444120	0	51	0.0	-79.04	373.96	9.00	-70.04
CCCN(CC[NH+]1CCCCCC1)C(=O)C1=CC(C(=O)[O-])=CN=C1C	REAL300004444121	0	54	0.0	-65.40	400.08	9.88	-55.52
CCCN(CC[NH+]1CCCCCC1)C(=O)CN1C=CC(C(=O)[O-])=N1	REAL300004444122	0	52	0.0	-81.86	386.88	9.35	-72.51
CCCN(CC[NH+]1CCCCCC1)C(=O)CCCN1C=CC(C(=O)[O-])=N1	REAL300004444123	0	58	0.0	-84.54	433.89	10.87	-73.67
CCCN(CC[NH+]1CCCCCC1)C(=O)[C@H]1CC[C@H]1C(=O)[O-]	REAL300004444124	0	52	0.0	-50.70	370.19	10.08	-40.62
CCCN(CC[NH+]1CCCCCC1)C(=O)[C@H]1CC[C@@H](CCC(=O)[O-])O1	REAL300004444125	0	59	0.0	-77.41	421.65	11.04	-66.37
CCCN(CC[NH+]1CCCCCC1)C(=O)CC[C@@H]1C[C@H](C(=O)[O-])CO1	REAL300004444126	0	59	0.0	-67.59	426.88	10.14	-57.45
CCCN(CC[NH+]1CCCCCC1)C(=O)[C@H]1CC[C@H]1C(=O)[O-]	REAL300004444127	0	52	0.0	-50.70	370.19	10.08	-40.62
CCCN(CC[NH+]1CCCCCC1)C(=O)C1=C(C)C=C(C(=O)[O-])O1	REAL300004444128	0	52	0.0	-67.75	384.51	10.50	-57.25
CCCN(CC[NH+]1CCCCCC1)C(=O)[C@@H]1C2C=CC(CC2)[C@@H]1C(=O)[O-]	REAL300004444129	0	60	0.0	-66.82	411.48	12.18	-54.64
CCCN(CC[NH+]1CCCCCC1)C(=O)C(C(=O)[O-])C(C)C	REAL300004444130	0	54	0.0	-65.49	379.63	10.06	-55.43
CCCN(CC[NH+]1CCCCCC1)C(=O)[C@H]1CCCC[C@H]1C(=O)[O-]	REAL300004444131	0	58	0.0	-76.85	398.45	11.56	-65.29
CCCN(CC[NH+]1CCCCCC1)C(=O)CN1CCCC(C(=O)[O-])C1	REAL300004444132	1	60	0.0	-70.06	423.40	9.32	-60.74
CCCN(CC[NH+]1CCCCCC1)C(=O)C1=C(CC(=O)[O-])C2=CC=CC=C2N1	REAL300004444133	0	59	0.0	-77.34	428.08	12.65	-64.69
CCCN(CC[NH+]1CCCCCC1)C(=O)CN1C=C(C(=O)[O-])C2=CC=CC=C21	REAL300004444134	0	59	0.0	-85.02	442.23	13.42	-71.60
CCCN(CC[NH+]1CCCCCC1)C(=O)C1CC2(CC2C(=O)[O-])C1	REAL300004444135	0	56	0.0	-69.44	398.72	12.38	-57.06
CCCN(CC[NH+]1CCCCCC1)C(=O)[C@H]1C[C@@H](C(=O)[O-])C1	REAL300004444136	0	52	0.0	-70.25	370.82	10.14	-60.11
CCCN(CC[NH+]1CCCCCC1)C(=O)[C@H]1C[C@]1(C(=O)[O-])C(C)C	REAL300004444137	0	58	0.0	-72.71	411.31	12.29	-60.42
CCCN(CC[NH+]1CCCCCC1)C(=O)C1=CC(C(=O)[O-])=CC=C1C	REAL300004444138	0	55	0.0	-70.54	400.74	11.53	-59.01
CCCN(CC[NH+]1CCCCCC1)C(=O)C1CC(C)(C(=O)[O-])C1	REAL300004444139	0	55	0.0	-64.88	388.34	10.58	-54.30
CCCN(CC[NH+]1CCCCCC1)C(=O)C1=CC(C(=O)[O-])=NN1	REAL300004444140	0	49	0.0	-77.77	357.04	7.94	-69.83
CCCN(CC[NH+]1CCCCCC1)C(=O)C1=CN=CC(C(=O)[O-])=C1C	REAL300004444141	0	54	0.0	-75.18	394.95	9.74	-65.44
CCCC(C(=O)[O-])C(=O)N(CCC)CC[NH+]1CCCCCC1	REAL300004444142	0	54	0.0	-64.32	383.76	10.29	-54.03
CCCN(CC[NH+]1CCCCCC1)C(=O)C1=CC=C(C(=O)[O-])C=C1C	REAL300004444143	0	55	0.0	-76.73	404.88	11.70	-65.03
CCCN(CC[NH+]1CCCCCC1)C(=O)C1=CC=C(C(=O)[O-])C=C1Cl	REAL300004444144	0	52	0.0	-71.07	392.44	11.36	-59.71
CCCN(CC[NH+]1CCCCCC1)C(=O)C1CC2(CC(C(=O)[O-])C2)C1	REAL300004444145	0	59	0.0	-72.86	423.70	12.12	-60.74
CCCN(CC[NH+]1CCCCCC1)C(=O)C1=CC(OC)=CC(C(=O)[O-])=N1	REAL300004444146	0	55	0.0	-30.61	400.03	9.77	-20.84
CCCN(CC[NH+]1CCCCCC1)C(=O)C1=CC=C(C(=O)[O-])N1C	REAL300004444147	0	53	0.0	-75.12	377.87	10.08	-65.04
CCCN(CC[NH+]1CCCCCC1)C(=O)C1=CC=C(CCC(=O)[O-])C=C1	REAL300004444148	0	58	0.0	-70.35	420.74	12.31	-58.04
CCCN(CC[NH+]1CCCCCC1)C(=O)CC1(CC(=O)[O-])CC1	REAL300004444149	0	55	0.0	-69.30	395.38	11.09	-58.21
CCCN(CC[NH+]1CCCCCC1)C(=O)C1CC2(C1)C(C(=O)[O-])C2(F)F	REAL300004444150	0	56	0.0	-68.37	413.26	11.67	-56.70
CCCN(CC[NH+]1CCCCCC1)C(=O)C1=CSC(C(=O)[O-])=N1	REAL300004444151	0	48	0.0	-60.47	365.15	9.28	-51.19
CCCN(CC[NH+]1CCCCCC1)C(=O)C(OC)C(=O)[O-]	REAL300004444152	0	49	0.0	-56.06	357.88	8.81	-47.25
CCCN(CC[NH+]1CCCCCC1)C(=O)[C@@]1(C)C[C@H]1C(=O)[O-]	REAL300004444153	0	52	0.0	-64.32	361.28	10.11	-54.21
CCCN(CC[NH+]1CCCCCC1)C(=O)C1=C(C)SC(C(=O)[O-])=C1	REAL300004444154	0	52	0.0	-69.43	394.15	10.80	-58.63
CCCN(CC[NH+]1CCCCCC1)C(=O)C1=CC2=C(SC(C(=O)[O-])=C2)S1	REAL300004444155	0	52	0.0	-81.15	404.21	11.16	-69.99
CCCN(CC[NH+]1CCCCCC1)C(=O)C1=CC(OC)=CC(C(=O)[O-])=C1Cl	REAL300004444156	0	56	0.0	-72.45	417.61	10.54	-61.91
CCCN(CC[NH+]1CCCCCC1)C(=O)C1=CC2=C(C(=O)[O-])C=CC=C2S1	REAL300004444157	0	55	0.0	-84.75	409.55	11.81	-72.94
CCCN(CC[NH+]1CCCCCC1)C(=O)CCC1=CC=CN=C1C(=O)[O-]	REAL300004444158	0	57	0.0	-66.91	417.78	10.79	-56.12
CCCN(CC[NH+]1CCCCCC1)C(=O)/C=C/C1=CC=C(C(=O)[O-])C=C1	REAL300004444159	0	56	0.0	-77.51	420.03	12.62	-64.89
CCCN(CC[NH+]1CCCCCC1)C(=O)C1=CC2=C(N1)C(C(=O)[O-])=CS2	REAL300004444160	0	53	0.0	-69.76	397.62	10.81	-58.95
CCCN(CC[NH+]1CCCCCC1)C(=O)C1=CC2=C(C=C(C(=O)[O-])S2)N1	REAL300004444161	0	53	0.0	-78.01	401.57	11.06	-66.95
CCCN(CC[NH+]1CCCCCC1)C(=O)C1=CC2=C(N1)C(C(=O)[O-])=CO2	REAL300004444162	0	53	0.0	-72.03	392.50	10.05	-61.98
CCCN(CC[NH+]1CCCCCC1)C(=O)C1=CC=CC(C(=O)[O-])=C1C	REAL300004444163	0	55	0.0	-77.83	399.11	11.62	-66.21
CCCN(CC[NH+]1CCCCCC1)C(=O)C=CC1=CC=C(C(=O)[O-])N=C1	REAL300004444164	0	55	0.0	-77.37	415.53	10.81	-66.56
CCCN(CC[NH+]1CCCCCC1)C(=O)C1=CC(C(=O)[O-])=CS1	REAL300004444165	0	49	0.0	-85.96	367.57	9.66	-76.30
CCCN(CC[NH+]1CCCCCC1)C(=O)[C@@H]1[C@H]2CC[C@H](O2)[C@@H]1C(=O)[O-]	REAL300004444166	0	57	0.0	-63.48	399.91	9.85	-53.63
CCCN(CC[NH+]1CCCCCC1)C(=O)C1=CC=CC2=C(C(=O)[O-])C=CC=C12	REAL300004444167	0	58	0.0	-79.37	425.17	13.16	-66.21
CCCN(CC[NH+]1CCCCCC1)C(=O)[C@@]1(C(C)C)C[C@H]1C(=O)[O-]	REAL300004444168	0	58	0.0	-48.98	402.70	10.84	-38.14
CCCN(CC[NH+]1CCCCCC1)C(=O)CC1=CC=C(C(=O)[O-])C=C1C	REAL300004444169	0	58	0.0	-79.39	422.18	12.39	-67.00
CCCN(CC[NH+]1CCCCCC1)C(=O)CC1=CC(C(=O)[O-])=CS1	REAL300004444170	0	52	0.0	-77.71	400.43	11.15	-66.56
CCCN(CC[NH+]1CCCCCC1)C(=O)CC1=CC=C(C(=O)[O-])C(F)=C1	REAL300004444171	0	55	0.0	-82.33	413.42	12.05	-70.28
CCCN(CC[NH+]1CCCCCC1)C(=O)[C@H]1[C@@H](C(=O)[O-])C1(C)C	REAL300004444172	0	55	0.0	-54.12	386.94	10.77	-43.35
CCCN(CC[NH+]1CCCCCC1)C(=O)C1=C2CCCCC2=C(C(=O)[O-])S1	REAL300004444173	0	59	0.0	-58.36	423.22	12.17	-46.19
CCCN(CC[NH+]1CCCCC1)C(=O)C1=CC=C(C(=O)[O-])C=C1	REAL300004444174	0	49	0.0	-72.20	366.08	10.52	-61.68
CCCN(CC[NH+]1CCCCC1)C(=O)C1=CC=CC(OCC(=O)[O-])=C1	REAL300004444175	0	53	0.0	-71.07	401.72	11.00	-60.07
CCCN(CC[NH+]1CCCCC1)C(=O)C1=CC=CC(C(=O)[O-])=C1	REAL300004444176	0	49	0.0	-92.42	367.49	10.52	-81.90
CCCN(CC[NH+]1CCCCC1)C(=O)C1=CC=C(C(=O)[O-])S1	REAL300004444177	0	46	0.0	-72.47	355.15	9.42	-63.05
CCCN(CC[NH+]1CCCCC1)C(=O)C1=CC=CC(C(=O)[O-])=N1	REAL300004444178	0	48	0.0	-34.56	362.43	10.39	-24.17
CCCN(CC[NH+]1CCCCC1)C(=O)C1=CC=CC=C1SC(C)C(=O)[O-]	REAL300004444179	0	56	0.0	-74.99	431.26	12.63	-62.36
CCCN(CC[NH+]1CCCCC1)C(=O)C1=CC=C(OCC(=O)[O-])C(OCC)=C1	REAL300004444180	0	60	0.0	-76.27	452.72	11.68	-64.59
CCCN(CC[NH+]1CCCCC1)C(=O)CCC1=CC=C(C(=O)[O-])C=C1	REAL300004444181	0	55	0.0	-75.49	415.79	12.46	-63.03
CCCN(CC[NH+]1CCCCC1)C(=O)C1=CC=NC(C(=O)[O-])=C1	REAL300004444182	0	48	0.0	-93.05	363.20	8.80	-84.25
CCCN(CC[NH+]1CCCCC1)C(=O)C=CC1=CC=C(C(=O)[O-])C=C1	REAL300004444183	0	53	0.0	-74.56	405.25	12.23	-62.33
CCCN(CC[NH+]1CCCCC1)C(=O)C1=CC(C(=O)[O-])=CC([N+](=O)[O-])=C1	REAL300004444184	0	51	0.0	-48.34	393.71	11.22	-37.12
CCCN(CC[NH+]1CCCCC1)C(=O)C1=CC(C(=O)[O-])=CC([N+](=O)[O-])=C1	REAL300004444185	0	51	0.0	-48.34	393.71	11.22	-37.12
CCCN(CC[NH+]1CCCCC1)C(=O)C1=CC=C(N2N=CC(C(=O)[O-])=C2C)C=C1	REAL300004444186	0	59	0.0	-76.46	441.08	12.07	-64.39
CCCN(CC[NH+]1CCCCC1)C(=O)C1=CC(C(=O)[O-])=NN1C1=CC=CC=C1	REAL300004444187	0	56	0.0	-78.18	422.07	11.75	-66.43
CCCN(CC[NH+]1CCCCC1)C(=O)C1=CC=C(C(=O)[O-])O1	REAL300004444188	0	46	0.0	-64.79	356.76	9.62	-55.17
CCCN(CC[NH+]1CCCCC1)C(=O)CCC1=CC=CC=C1C(=O)[O-]	REAL300004444189	0	55	0.0	-67.48	407.13	12.20	-55.28
CCCN(CC[NH+]1CCCCC1)C(=O)C1=CC(C)=C(OCC(=O)[O-])C(C)=C1	REAL300004444190	0	59	0.0	-79.97	442.58	12.35	-67.62
CCCN(CC[NH+]1CCCCC1)C(=O)CC1=CC=CC(C(=O)[O-])=C1	REAL300004444191	0	52	0.0	-77.72	394.39	11.64	-66.08
CCCN(CC[NH+]1CCCCC1)C(=O)C1CCCC(C(=O)[O-])C1	REAL300004444192	0	55	0.0	-74.02	387.04	10.89	-63.13
CCCN(CC[NH+]1CCCCC1)C(=O)C1=CC=C(C(=O)[O-])N=C1	REAL300004444193	0	48	0.0	-69.78	363.26	8.66	-61.12
CCCN(CC[NH+]1CCCCC1)C(=O)C1=CC=C(C(=O)[O-])C=N1	REAL300004444194	0	48	0.0	-56.52	367.11	10.40	-46.12
CCCN(CC[NH+]1CCCCC1)C(=O)CC(C)(C)CC(=O)[O-]	REAL300004444195	0	54	0.0	-67.77	382.90	10.54	-57.23
CCCN(CC[NH+]1CCCCC1)C(=O)C1=CC=C(C(=O)[O-])C=C1F	REAL300004444196	0	49	0.0	-69.63	372.39	10.68	-58.95
CCCN(CC[NH+]1CCCCC1)C(=O)C1=CN=C(C(=O)[O-])C=N1	REAL300004444197	0	47	0.0	-60.88	362.17	8.48	-52.40
CCCN(CC[NH+]1CCCCC1)C(=O)[C@H]1CC[C@H](C(=O)[O-])CC1	REAL300004444198	0	55	0.0	-74.34	393.83	10.94	-63.40
CCCN(CC[NH+]1CCCCC1)C(=O)C1CCC(C(=O)[O-])CC1	REAL300004444199	0	55	0.0	-91.74	388.39	10.92	-80.82
CCCN(CC[NH+]1CCCCC1)C(=O)CC1=CC=C(C(=O)[O-])C=C1	REAL300004444200	0	52	0.0	-78.52	394.39	11.65	-66.87
CCCN(CC[NH+]1CCCCC1)C(=O)CN1C=C(C(=O)[O-])N=N1	REAL300004444201	0	48	0.0	-79.99	375.56	7.72	-72.27
CCCN(CC[NH+]1CCCCC1)C(=O)C1=CC=C(C(=O)[O-])C(C)=N1	REAL300004444202	0	51	0.0	-56.90	377.90	10.87	-46.03
CCCN(CC[NH+]1CCCCC1)C(=O)C1=CC(Br)=CC(C(=O)[O-])=C1	REAL300004444203	0	49	0.0	-79.95	388.72	11.12	-68.83
CCCN(CC[NH+]1CCCCC1)C(=O)C1=CC=C(C(=O)[O-])C=C1	REAL300004444204	0	49	0.0	-72.20	366.08	10.52	-61.68
CCCN(CC[NH+]1CCCCC1)C(=O)[C@H]1CC[C@@H](C(=O)[O-])C1	REAL300004444205	0	52	0.0	-73.06	377.40	10.47	-62.59
CCCN(CC[NH+]1CCCCC1)C(=O)C1=CC=CC(CC(=O)[O-])=C1	REAL300004444206	0	52	0.0	-82.83	389.63	11.28	-71.55
CCCN(CC[NH+]1CCCCC1)C(=O)C1=CC=CC=C1C1=CC=CC=C1C(=O)[O-]	REAL300004444207	0	59	0.0	-67.81	446.92	14.70	-53.11
CCCN(CC[NH+]1CCCCC1)C(=O)C1=C(CC(=O)[O-])OC=C1	REAL300004444208	0	49	0.0	-72.13	380.22	9.92	-62.21
CCCN(CC[NH+]1CCCCC1)C(=O)C1=C(CC(=O)[O-])OC=C1C	REAL300004444209	0	52	0.0	-48.34	392.76	10.28	-38.06
CCCN(CC[NH+]1CCCCC1)C(=O)C1=CC(C(=O)[O-])=CC=N1	REAL300004444210	0	48	0.0	-75.48	367.56	10.32	-65.16
CCCN(CC[NH+]1CCCCC1)C(=O)C12CC(C(=O)[O-])(C1)C2	REAL300004444211	0	50	0.0	-69.93	368.26	10.37	-59.56
CCCN(CC[NH+]1CCCCC1)C(=O)CC1CCC(C(=O)[O-])CC1	REAL300004444212	0	58	0.0	-73.49	414.53	11.91	-61.58
CCCN(CC[NH+]1CCCCC1)C(=O)C12CCC(C(=O)[O-])(CC1)C2	REAL300004444213	0	56	0.0	-87.15	391.69	10.96	-76.19
CCCN(CC[NH+]1CCCCC1)C(=O)C12CCC(C(=O)[O-])(CC1)CC2	REAL300004444214	0	59	0.0	-73.77	399.97	11.16	-62.61
CCCN(CC[NH+]1CCCCC1)C(=O)CC(C)(C)CC(=O)[O-]	REAL300004444215	0	54	0.0	-67.77	382.90	10.54	-57.23
CCCN(CC[NH+]1CCCCC1)C(=O)C1=CC=NC2=C(C(=O)[O-])C=NN21	REAL300004444216	0	51	0.0	-68.47	387.12	10.26	-58.21
CCCN(CC[NH+]1CCCCC1)C(=O)C1=C(CC(=O)[O-])C2=CC=CC=C2N1	REAL300004444217	0	56	0.0	-64.09	428.73	11.58	-52.51
CCCN(CC[NH+]1CCCCC1)C(=O)C1=NOC(C(=O)[O-])=C1	REAL300004444218	0	45	0.0	-63.17	351.24	9.16	-54.01
CCCN(CC[NH+]1CCCCC1)C(=O)C1(C(=O)[O-])CCCC1	REAL300004444219	0	52	0.0	-56.17	365.54	10.00	-46.17
CCCN(CC[NH+]1CCCCC1)C(=O)CC1CCCC2=CC=C(C(=O)[O-])C=C21	REAL300004444220	0	62	0.0	-68.85	452.46	13.99	-54.86
CCCN(CC[NH+]1CCCCC1)C(=O)C1=C(C)OC(C(=O)[O-])=C1	REAL300004444221	0	49	0.0	-53.49	367.62	9.85	-43.64
CCCN(CC[NH+]1CCCCC1)C(=O)C1=CC(C)=C(C(=O)[O-])O1	REAL300004444222	0	49	0.0	-43.39	374.12	10.13	-33.26
CCCN(CC[NH+]1CCCCC1)C(=O)CN1C=C(C(=O)[O-])C=N1	REAL300004444223	0	49	0.0	-76.09	380.49	9.20	-66.89
CCCN(CC[NH+]1CCCCC1)C(=O)C1=CC=C(C=CC(=O)[O-])O1	REAL300004444224	0	50	0.0	-53.81	384.94	10.84	-42.97
CCCN(CC[NH+]1CCCCC1)C(=O)C1(C(=O)[O-])CC2(CCC2)C1	REAL300004444225	0	56	0.0	-59.05	398.40	11.32	-47.73
CCCN(CC[NH+]1CCCCC1)C(=O)C1=CC=C(OCC(=O)[O-])C=C1	REAL300004444226	0	53	0.0	-70.89	397.08	10.79	-60.10
CCCN(CC[NH+]1CCCCC1)C(=O)C1CC(C(=O)[O-])=NN1C1=CC=CC=C1	REAL300004444227	0	58	0.0	-82.48	436.89	11.50	-70.98
CCCN(CC[NH+]1CCCCC1)C(=O)CCSCC(=O)[O-]	REAL300004444228	0	49	0.0	-67.67	379.55	10.17	-57.50
CCCN(CC[NH+]1CCCCC1)C(=O)C1=CC=C(C(=O)[O-])C=N1	REAL300004444229	0	48	0.0	-56.52	367.11	10.40	-46.12
CCCN(CC[NH+]1CCCCC1)C(=O)C1=CC(C(=O)[O-])=NN1C	REAL300004444230	0	49	0.0	-75.01	367.43	8.37	-66.64
CCCN(CC[NH+]1CCCCC1)C(=O)[C@H]1C[C@@H](C)[C@H](C(=O)[O-])O1	REAL300004444231	0	53	0.0	-77.87	393.83	10.57	-67.30
CCCN(CC[NH+]1CCCCC1)C(=O)C(C)(C)CCC(=O)[O-]	REAL300004444232	0	54	0.0	-83.52	378.87	10.03	-73.49
CCCN(CC[NH+]1CCCCC1)C(=O)C1=CC=C(CC(=O)[O-])C=C1	REAL300004444233	0	52	0.0	-67.39	388.23	11.30	-56.09
CCCN(CC[NH+]1CCCCC1)C(=O)C1=CC=C(C=CC(=O)[O-])C=C1	REAL300004444234	0	53	0.0	-73.24	398.17	11.81	-61.43
CCCN(CC[NH+]1CCCCC1)C(=O)C=CC1=CC(C(=O)[O-])=CO1	REAL300004444235	0	50	0.0	-71.05	389.77	10.46	-60.59
CCCN(CC[NH+]1CCCCC1)C(=O)C1=CC=CC=C1CCC(=O)[O-]	REAL300004444236	0	55	0.0	-71.69	411.67	12.28	-59.41
CCCN(CC[NH+]1CCCCC1)C(=O)COCC1=C(C(=O)[O-])N=CO1	REAL300004444237	0	52	0.0	-78.11	402.49	6.74	-71.37
CCCN(CC[NH+]1CCCCC1)C(=O)C=CC1=CC=C(C(=O)[O-])O1	REAL300004444238	0	50	0.0	-69.78	391.34	10.84	-58.94
CCCN(CC[NH+]1CCCCC1)C(=O)[C@H]1CC[C@@H](C(=O)[O-])C1	REAL300004444239	0	52	0.0	-73.06	377.40	10.47	-62.59
CCCN(CC[NH+]1CCCCC1)C(=O)C1=CC=C(C)C(C(=O)[O-])=C1	REAL300004444240	0	52	0.0	-93.70	386.30	11.13	-82.57
CCCN(CC[NH+]1CCCCC1)C(=O)C1=CN=CC(C(=O)[O-])=C1	REAL300004444241	0	48	0.0	-63.47	360.44	8.70	-54.77
CCCN(CC[NH+]1CCCCC1)C(=O)C1=CC(C(=O)[O-])=CN=C1C	REAL300004444242	0	51	0.0	-63.80	390.35	9.65	-54.15
CCCN(CC[NH+]1CCCCC1)C(=O)CN1C=CC(C(=O)[O-])=N1	REAL300004444243	0	49	0.0	-86.77	379.82	9.23	-77.54
CCCN(CC[NH+]1CCCCC1)C(=O)CCCN1C=CC(C(=O)[O-])=N1	REAL300004444244	0	55	0.0	-84.50	419.40	10.51	-73.99
CCCN(CC[NH+]1CCCCC1)C(=O)[C@H]1CC[C@@H](CCC(=O)[O-])O1	REAL300004444245	0	56	0.0	-91.90	413.07	10.85	-81.05
CCCN(CC[NH+]1CCCCC1)C(=O)CC[C@@H]1C[C@H](C(=O)[O-])CO1	REAL300004444246	0	56	0.0	-67.12	416.86	9.96	-57.16
CCCN(CC[NH+]1CCCCC1)C(=O)C1=C(C)C=C(C(=O)[O-])O1	REAL300004444247	0	49	0.0	-65.48	374.49	10.30	-55.18
CCCN(CC[NH+]1CCCCC1)C(=O)[C@@H]1C2C=CC(CC2)[C@@H]1C(=O)[O-]	REAL300004444248	0	57	0.0	-62.30	402.90	12.02	-50.28
CCCN(CC[NH+]1CCCCC1)C(=O)[C@H]1CCCC[C@H]1C(=O)[O-]	REAL300004444249	0	55	0.0	-59.31	381.45	11.47	-47.84
CCCN(CC[NH+]1CCCCC1)C(=O)CN1CCCC(C(=O)[O-])C1	REAL300004444250	1	57	0.0	-68.16	413.45	9.15	-59.01
CCCN(CC[NH+]1CCCCC1)C(=O)C1(C(=O)[O-])CC1C1=CC=CC=C1	REAL300004444251	0	56	0.0	-58.03	408.99	12.33	-45.70
CCCN(CC[NH+]1CCCCC1)C(=O)C1=C(CC(=O)[O-])C2=CC=CC=C2N1	REAL300004444252	0	56	0.0	-64.09	428.73	11.58	-52.51
CCCN(CC[NH+]1CCCCC1)C(=O)CN1C=C(C(=O)[O-])C2=CC=CC=C21	REAL300004444253	0	56	0.0	-84.76	432.21	13.24	-71.52
CCCN(CC[NH+]1CCCCC1)C(=O)C1CC2(CC2C(=O)[O-])C1	REAL300004444254	0	53	0.0	-73.04	393.20	11.36	-61.68
CCCN(CC[NH+]1CCCCC1)C(=O)[C@H]1C[C@]1(C(=O)[O-])C(C)C	REAL300004444255	0	55	0.0	-69.49	401.29	12.09	-57.40
CCCN(CC[NH+]1CCCCC1)C(=O)C1=CC(C(=O)[O-])=CC=C1C	REAL300004444256	0	52	0.0	-64.00	393.61	11.51	-52.49
CCCN(CC[NH+]1CCCCC1)C(=O)C1CC(C)(C(=O)[O-])C1	REAL300004444257	0	52	0.0	-64.62	377.27	10.32	-54.30
CCCN(CC[NH+]1CCCCC1)C(=O)C1=C(C(=O)[O-])SC=C1	REAL300004444258	0	46	0.0	-71.35	363.37	10.72	-60.63
CCCN(CC[NH+]1CCCCC1)C(=O)C1=CC(C(=O)[O-])=NN1	REAL300004444259	0	46	0.0	-78.15	346.39	7.64	-70.51
CCCN(CC[NH+]1CCCCC1)C(=O)C1=CN=CC(C(=O)[O-])=C1C	REAL300004444260	0	51	0.0	-71.02	384.35	9.45	-61.57
CCCN(CC[NH+]1CCCCC1)C(=O)C1=CC=C(C(=O)[O-])C=C1C	REAL300004444261	0	52	0.0	-74.13	395.58	11.50	-62.63
CCCN(CC[NH+]1CCCCC1)C(=O)C1=CC=C(C(=O)[O-])C=C1Cl	REAL300004444262	0	49	0.0	-69.13	380.59	11.10	-58.03
CCCN(CC[NH+]1CCCCC1)C(=O)C1CC2(CC(C(=O)[O-])C2)C1	REAL300004444263	0	56	0.0	-72.33	413.70	11.94	-60.39
CCCN(CC[NH+]1CCCCC1)C(=O)C1=CC(OC)=CC(C(=O)[O-])=N1	REAL300004444264	0	52	0.0	-34.87	393.89	9.46	-25.41
CCCN(CC[NH+]1CCCCC1)C(=O)C1=CC=C(C(=O)[O-])N1C	REAL300004444265	0	50	0.0	-70.69	369.75	9.94	-60.75
CCCN(CC[NH+]1CCCCC1)C(=O)C1(C(=O)[O-])CC=CC1	REAL300004444266	0	50	0.0	-36.62	358.84	9.88	-26.74
CCCN(CC[NH+]1CCCCC1)C(=O)C1=CC=C(CCC(=O)[O-])C=C1	REAL300004444267	0	55	0.0	-69.81	409.63	12.10	-57.71
CCCN(CC[NH+]1CCCCC1)C(=O)C1=C(C(=O)[O-])C(C)=NN1	REAL300004444268	0	49	0.0	-50.87	377.66	7.78	-43.09
CCCN(CC[NH+]1CCCCC1)C(=O)C1=NNC(C)=C1C(=O)[O-]	REAL300004444268	1	49	0.0	-69.88	365.31	9.30	-60.58
CCCN(CC[NH+]1CCCCC1)C(=O)CC1(CC(=O)[O-])CC1	REAL300004444269	0	52	0.0	-66.00	384.93	10.84	-55.16
CCCN(CC[NH+]1CCCCC1)C(=O)C1CC2(C1)C(C(=O)[O-])C2(F)F	REAL300004444270	0	53	0.0	-68.39	402.18	11.39	-57.00
CCCN(CC[NH+]1CCCCC1)C(=O)C1=CSC(C(=O)[O-])=N1	REAL300004444271	0	45	0.0	-34.99	354.65	9.25	-25.74
CCCN(CC[NH+]1CCCCC1)C(=O)C1=C(C)SC(C(=O)[O-])=C1	REAL300004444272	0	49	0.0	-49.09	376.41	10.45	-38.64
CCCN(CC[NH+]1CCCCC1)C(=O)C1=CC2=C(SC(C(=O)[O-])=C2)S1	REAL300004444273	0	49	0.0	-80.56	393.55	10.92	-69.64
CCCN(CC[NH+]1CCCCC1)C(=O)C1=CC(OC)=CC(C(=O)[O-])=C1Cl	REAL300004444274	0	53	0.0	-81.62	406.36	10.19	-71.43
CCCN(CC[NH+]1CCCCC1)C(=O)C1=C(F)C=CC(C(=O)[O-])=C1C	REAL300004444275	0	52	0.0	-63.89	398.73	11.33	-52.56
CCCN(CC[NH+]1CCCCC1)C(=O)C1=CC2=C(C(=O)[O-])C=CC=C2S1	REAL300004444276	0	52	0.0	-93.45	398.83	11.63	-81.82
CCCN(CC[NH+]1CCCCC1)C(=O)CCC1=CC=CN=C1C(=O)[O-]	REAL300004444277	0	54	0.0	-66.05	407.76	10.61	-55.44
CCCN(CC[NH+]1CCCCC1)C(=O)C12CC(C(=O)[O-])(C1)CO2	REAL300004444278	0	51	0.0	-65.41	375.62	9.20	-56.21
CCCN(CC[NH+]1CCCCC1)C(=O)/C=C/C1=CC=C(C(=O)[O-])C=C1	REAL300004444279	0	53	0.0	-74.84	409.28	12.35	-62.49
CCCN(CC[NH+]1CCCCC1)C(=O)C1(C(=O)[O-])CC2(CCC2)C1	REAL300004444280	0	56	0.0	-59.05	398.40	11.32	-47.73
CCCN(CC[NH+]1CCCCC1)C(=O)C1=C(C(=O)[O-])C=NN1C	REAL300004444281	0	49	0.0	-72.52	380.91	8.57	-63.95
CCCN(CC[NH+]1CCCCC1)C(=O)C1=CC2=C(N1)C(C(=O)[O-])=CS2	REAL300004444282	0	50	0.0	-47.57	388.22	10.78	-36.79
CCCN(CC[NH+]1CCCCC1)C(=O)C1=CC2=C(C=C(C(=O)[O-])S2)N1	REAL300004444283	0	50	0.0	-75.32	388.27	10.74	-64.58
CCCN(CC[NH+]1CCCCC1)C(=O)C1=CC2=C(N1)C(C(=O)[O-])=CO2	REAL300004444284	0	50	0.0	-69.89	378.72	9.68	-60.21
CCCN(CC[NH+]1CCCCC1)C(=O)C1=CC=CC(C(=O)[O-])=C1C	REAL300004444285	0	52	0.0	-77.64	389.10	11.43	-66.21
CCCN(CC[NH+]1CCCCC1)C(=O)C=CC1=CC=C(C(=O)[O-])N=C1	REAL300004444286	0	52	0.0	-76.43	401.03	10.45	-65.98
C=C1CCC1(C(=O)[O-])C(=O)N(CCC)CC[NH+]1CCCCC1	REAL300004444287	0	50	0.0	-54.67	358.26	9.92	-44.75
CCCN(CC[NH+]1CCCCC1)C(=O)C1=CC(C(=O)[O-])=CS1	REAL300004444288	0	46	0.0	-85.07	357.48	9.49	-75.58
CCCN(CC[NH+]1CCCCC1)C(=O)[C@@H]1[C@H]2CC[C@H](O2)[C@@H]1C(=O)[O-]	REAL300004444289	0	54	0.0	-58.50	385.06	9.80	-48.70
CCCN(CC[NH+]1CCCCC1)C(=O)C1=CC=CC2=C(C(=O)[O-])C=CC=C12	REAL300004444290	0	55	0.0	-78.82	415.27	12.97	-65.85
CCCN(CC[NH+]1CCCCC1)C(=O)[C@@]1(C(C)C)C[C@H]1C(=O)[O-]	REAL300004444291	0	55	0.0	-45.56	392.71	10.66	-34.90
CCCN(CC[NH+]1CCCCC1)C(=O)CC1=CC=C(C(=O)[O-])C=C1C	REAL300004444292	0	55	0.0	-79.92	411.10	12.13	-67.79
CCCN(CC[NH+]1CCCCC1)C(=O)CC1=CC(C(=O)[O-])=CS1	REAL300004444293	0	49	0.0	-76.56	385.94	10.79	-65.77
CCCN(CC[NH+]1CCCCC1)C(=O)CC1=CC=C(C(=O)[O-])C(F)=C1	REAL300004444294	0	52	0.0	-82.22	403.41	11.87	-70.35
CCCN(CC[NH+]1CCCCC1)C(=O)[C@H]1[C@@H](C(=O)[O-])C1(C)C	REAL300004444295	0	52	0.0	-64.26	379.88	10.63	-53.63
CCCN(CC[NH+]1CCCCC1)C(=O)C1=C2CCCCC2=C(C(=O)[O-])S1	REAL300004444296	0	56	0.0	-73.39	413.65	11.89	-61.50
CCCN(CC[NH+]1CCCCC1)C(=O)C12CCC(C(=O)[O-])(CC1)CC2	REAL300004444297	0	59	0.0	-73.77	399.97	11.16	-62.61
CCC1(CO)CCN(C(=O)C[N@@H+]2CCCC(C(=O)[O-])C2)CC1	REAL300004444340	0	50	0.0	-46.99	352.61	5.65	-41.34
CCC1(CO)CCN(C(=O)C[N@H+]2CCCC(C(=O)[O-])C2)CC1	REAL300004444340	1	50	0.0	-44.29	345.14	5.19	-39.10
CC(NC(=O)C[N@@H+]1CCCC(C(=O)[O-])C1)C1=CC=CC=C1N1CCOCC1	REAL300004444450	0	56	0.0	-47.01	412.72	7.36	-39.65
CC(NC(=O)C[N@H+]1CCCC(C(=O)[O-])C1)C1=CC=CC=C1N1CCOCC1	REAL300004444450	1	56	0.0	-49.23	413.59	7.82	-41.41
O=C([O-])C1CCC[N@H+](CC(=O)N2CCN3C(CC4=CC=CC=C4)=NN=C3C2)C1	REAL300004444573	0	53	0.0	-56.19	402.61	11.13	-45.06
O=C([O-])C1CCC[N@@H+](CC(=O)N2CCN3C(CC4=CC=CC=C4)=NN=C3C2)C1	REAL300004444573	1	53	0.0	-53.79	401.22	11.46	-42.33
O=C([O-])C1CCC[N@H+](CC(=O)NC2=CC=CC(N3CCCCCC3)=C2)C1	REAL300004444698	0	55	0.0	-49.48	389.10	8.94	-40.54
O=C([O-])C1CCC[N@@H+](CC(=O)NC2=CC=CC(N3CCCCCC3)=C2)C1	REAL300004444698	1	55	0.0	-49.15	394.36	8.94	-40.21
CC1CCN(C2=CC=CC(NC(=O)C[N@@H+]3CCCC(C(=O)[O-])C3)=C2)CC1	REAL300004444831	0	55	0.0	-49.15	403.72	9.17	-39.98
CC1CCN(C2=CC=CC(NC(=O)C[N@H+]3CCCC(C(=O)[O-])C3)=C2)CC1	REAL300004444831	1	55	0.0	-50.87	398.53	9.17	-41.70
CN(CC1=NN(C2=CC=CC=C2)N=C1)C(=O)C[N@@H+]1CCCC(C(=O)[O-])C1	REAL300004444964	0	49	0.0	-51.90	382.76	9.27	-42.63
CN(CC1=NN(C2=CC=CC=C2)N=C1)C(=O)C[N@H+]1CCCC(C(=O)[O-])C1	REAL300004444964	1	49	0.0	-51.10	389.23	9.30	-41.80
CC1=NN=C(C2=CC=CC(NC(=O)C[N@@H+]3CCCC(C(=O)[O-])C3)=C2)N1C	REAL300004445098	0	49	0.0	-62.51	380.23	9.63	-52.88
CC1=NN=C(C2=CC=CC(NC(=O)C[N@H+]3CCCC(C(=O)[O-])C3)=C2)N1C	REAL300004445098	1	49	0.0	-67.45	375.57	9.67	-57.78
CC1=CC=C(NC(=O)C[N@@H+]2CCCC(C(=O)[O-])C2)C=C1C1=NN=NN1C1CC1	REAL300004445226	0	52	0.0	-60.08	410.66	8.89	-51.19
CC1=CC=C(NC(=O)C[N@H+]2CCCC(C(=O)[O-])C2)C=C1C1=NN=NN1C1CC1	REAL300004445226	1	52	0.0	-58.20	406.49	8.90	-49.30
COC1=CC=C(C(O)C2CCN(C(=O)C[N@@H+]3CCCC(C(=O)[O-])C3)CC2)C=C1	REAL300004445342	0	58	0.0	-50.32	424.62	8.07	-42.25
COC1=CC=C(C(O)C2CCN(C(=O)C[N@H+]3CCCC(C(=O)[O-])C3)CC2)C=C1	REAL300004445342	1	58	0.0	-52.02	424.69	8.04	-43.98
CC1=CN=C(C(C)NC(=O)C[N@@H+]2CCCC(C(=O)[O-])C2)S1	REAL300004445504	1	42	0.0	-45.28	337.29	6.23	-39.05
CC1=CN=C(C(C)NC(=O)C[N@H+]2CCCC(C(=O)[O-])C2)S1	REAL300004445504	1	42	0.0	-45.33	337.34	6.23	-39.10
CN(CCC[N@H+](C)CC1=CC=CO1)C(=O)C1=CC=C(C(=O)[O-])C=C1	REAL300004445536	0	46	0.0	-77.09	367.77	9.80	-67.29
CN(CCC[N@@H+](C)CC1=CC=CO1)C(=O)C1=CC=C(C(=O)[O-])C=C1	REAL300004445536	1	46	0.0	-76.70	366.71	9.70	-67.00
CN(CCC[N@H+](C)CC1=CC=CO1)C(=O)C1=CC=CC(OCC(=O)[O-])=C1	REAL300004445537	0	50	0.0	-78.74	400.68	10.12	-68.62
CN(CCC[N@@H+](C)CC1=CC=CO1)C(=O)C1=CC=CC(OCC(=O)[O-])=C1	REAL300004445537	1	50	0.0	-79.50	399.60	10.01	-69.49
CN(CCC[N@H+](C)CC1=CC=CO1)C(=O)C1=CC=CC(C(=O)[O-])=C1	REAL300004445538	0	46	0.0	-83.40	367.79	9.79	-73.61
CN(CCC[N@@H+](C)CC1=CC=CO1)C(=O)C1=CC=CC(C(=O)[O-])=C1	REAL300004445538	1	46	0.0	-82.59	366.73	9.69	-72.90
CN(CCC[N@H+](C)CC1=CC=CO1)C(=O)C1=CC=C(C(=O)[O-])S1	REAL300004445539	0	43	0.0	-74.49	361.22	8.90	-65.59
CN(CCC[N@@H+](C)CC1=CC=CO1)C(=O)C1=CC=C(C(=O)[O-])S1	REAL300004445539	1	43	0.0	-74.16	360.16	8.81	-65.35
CN(CCC[N@H+](C)CC1=CC=CO1)C(=O)C1=CC=CC(C(=O)[O-])=N1	REAL300004445540	0	45	0.0	-66.28	366.65	9.07	-57.21
CN(CCC[N@@H+](C)CC1=CC=CO1)C(=O)C1=CC=CC(C(=O)[O-])=N1	REAL300004445540	1	45	0.0	-68.01	366.18	8.95	-59.06
CC(SC1=CC=CC=C1C(=O)N(C)CCC[N@H+](C)CC1=CC=CO1)C(=O)[O-]	REAL300004445541	0	53	0.0	-73.47	426.37	11.60	-61.87
CC(SC1=CC=CC=C1C(=O)N(C)CCC[N@@H+](C)CC1=CC=CO1)C(=O)[O-]	REAL300004445541	1	53	0.0	-79.14	426.84	11.58	-67.56
CN(CCC[N@H+](C)CC1=CC=CO1)C(=O)CCC1=CC=C(C(=O)[O-])C=C1	REAL300004445542	0	52	0.0	-80.37	417.73	11.71	-68.66
CN(CCC[N@@H+](C)CC1=CC=CO1)C(=O)CCC1=CC=C(C(=O)[O-])C=C1	REAL300004445542	1	52	0.0	-80.76	416.65	11.61	-69.15
CN(CCC[N@H+](C)CC1=CC=CO1)C(=O)C1=CC=NC(C(=O)[O-])=C1	REAL300004445543	0	45	0.0	-86.03	363.77	8.07	-77.96
CN(CCC[N@@H+](C)CC1=CC=CO1)C(=O)C1=CC=NC(C(=O)[O-])=C1	REAL300004445543	1	45	0.0	-85.26	362.71	7.96	-77.30
CN(CCC[N@H+](C)CC1=CC=CO1)C(=O)C=CC1=CC=C(C(=O)[O-])C=C1	REAL300004445544	0	50	0.0	-79.55	405.36	11.40	-68.15
CN(CCC[N@@H+](C)CC1=CC=CO1)C(=O)C=CC1=CC=C(C(=O)[O-])C=C1	REAL300004445544	1	50	0.0	-79.11	404.30	11.31	-67.80
CN(CCC[N@H+](C)CC1=CC=CO1)C(=O)C1=CC(C(=O)[O-])=CC([N+](=O)[O-])=C1	REAL300004445545	0	48	0.0	-66.83	395.95	10.46	-56.37
CN(CCC[N@@H+](C)CC1=CC=CO1)C(=O)C1=CC(C(=O)[O-])=CC([N+](=O)[O-])=C1	REAL300004445545	1	48	0.0	-66.67	394.89	10.38	-56.29
CN(CCC[N@H+](C)CC1=CC=CO1)C(=O)C1=CC(C(=O)[O-])=CC([N+](=O)[O-])=C1	REAL300004445546	0	48	0.0	-66.83	395.95	10.46	-56.37
CN(CCC[N@@H+](C)CC1=CC=CO1)C(=O)C1=CC(C(=O)[O-])=CC([N+](=O)[O-])=C1	REAL300004445546	1	48	0.0	-66.67	394.89	10.38	-56.29
CN(CCC[N@H+](C)CC1=CC=CO1)C(=O)C1=CC(C(=O)[O-])=NN1C1=CC=CC=C1	REAL300004445547	0	53	0.0	-80.89	424.58	10.93	-69.96
CN(CCC[N@@H+](C)CC1=CC=CO1)C(=O)C1=CC(C(=O)[O-])=NN1C1=CC=CC=C1	REAL300004445547	1	53	0.0	-80.86	423.53	10.84	-70.02
CN(CCC[N@H+](C)CC1=CC=CO1)C(=O)C1=CC=C(C(=O)[O-])O1	REAL300004445548	0	43	0.0	-68.57	355.92	8.65	-59.92
CN(CCC[N@@H+](C)CC1=CC=CO1)C(=O)C1=CC=C(C(=O)[O-])O1	REAL300004445548	1	43	0.0	-68.45	354.86	8.55	-59.90
CN(CCC[N@H+](C)CC1=CC=CO1)C(=O)CCC1=CC=CC=C1C(=O)[O-]	REAL300004445549	0	52	0.0	-75.05	408.82	11.44	-63.61
CN(CCC[N@@H+](C)CC1=CC=CO1)C(=O)CCC1=CC=CC=C1C(=O)[O-]	REAL300004445549	1	52	0.0	-75.51	407.73	11.33	-64.18
CC1=CC(C(=O)N(C)CCC[N@H+](C)CC2=CC=CO2)=CC(C)=C1OCC(=O)[O-]	REAL300004445550	0	56	0.0	-78.66	442.87	11.63	-67.03
CC1=CC(C(=O)N(C)CCC[N@@H+](C)CC2=CC=CO2)=CC(C)=C1OCC(=O)[O-]	REAL300004445550	1	56	0.0	-78.62	443.64	11.55	-67.07
CN(CCC[N@H+](C)CC1=CC=CO1)C(=O)CC1=CC=CC(C(=O)[O-])=C1	REAL300004445551	0	49	0.0	-79.08	396.34	10.89	-68.19
CN(CCC[N@@H+](C)CC1=CC=CO1)C(=O)CC1=CC=CC(C(=O)[O-])=C1	REAL300004445551	1	49	0.0	-78.22	395.28	10.80	-67.42
CN(CCC[N@H+](C)CC1=CC=CO1)C(=O)C1CCCC(C(=O)[O-])C1	REAL300004445552	0	52	0.0	-80.96	387.28	10.06	-70.90
CN(CCC[N@@H+](C)CC1=CC=CO1)C(=O)C1CCCC(C(=O)[O-])C1	REAL300004445552	1	52	0.0	-80.03	386.19	9.98	-70.05
CN(CCC[N@H+](C)CC1=CC=CO1)C(=O)C1=CC=C(C(=O)[O-])N=C1	REAL300004445553	0	45	0.0	-78.04	363.63	7.96	-70.08
CN(CCC[N@@H+](C)CC1=CC=CO1)C(=O)C1=CC=C(C(=O)[O-])N=C1	REAL300004445553	1	45	0.0	-77.71	362.56	7.86	-69.85
CN(CCC[N@H+](C)CC1=CC=CO1)C(=O)C1=CC=C(C(=O)[O-])C=N1	REAL300004445554	0	45	0.0	-68.61	365.86	9.09	-59.52
CN(CCC[N@@H+](C)CC1=CC=CO1)C(=O)C1=CC=C(C(=O)[O-])C=N1	REAL300004445554	1	45	0.0	-69.61	365.47	8.96	-60.65
CN(CCC[N@H+](C)CC1=CC=CO1)C(=O)CC(C)(C)CC(=O)[O-]	REAL300004445555	0	51	0.0	-72.94	380.83	9.66	-63.28
CN(CCC[N@@H+](C)CC1=CC=CO1)C(=O)CC(C)(C)CC(=O)[O-]	REAL300004445555	1	51	0.0	-72.31	379.77	9.57	-62.74
CN(CCC[N@H+](C)CC1=CC=CO1)C(=O)C1=CC=C(C(=O)[O-])C=C1F	REAL300004445556	0	46	0.0	-76.10	372.54	9.88	-66.22
CN(CCC[N@@H+](C)CC1=CC=CO1)C(=O)C1=CC=C(C(=O)[O-])C=C1F	REAL300004445556	1	46	0.0	-75.63	371.47	9.79	-65.84
CN(CCC[N@H+](C)CC1=CC=CO1)C(=O)C1=CN=C(C(=O)[O-])C=N1	REAL300004445557	0	44	0.0	-71.52	362.14	7.21	-64.31
CN(CCC[N@@H+](C)CC1=CC=CO1)C(=O)C1=CN=C(C(=O)[O-])C=N1	REAL300004445557	1	44	0.0	-71.19	361.06	7.09	-64.10
CN(CCC[N@H+](C)CC1=CC=CO1)C(=O)[C@H]1CC[C@H](C(=O)[O-])CC1	REAL300004445558	0	52	0.0	-76.10	392.89	10.16	-65.94
CN(CCC[N@@H+](C)CC1=CC=CO1)C(=O)[C@H]1CC[C@H](C(=O)[O-])CC1	REAL300004445558	1	52	0.0	-76.49	391.78	10.05	-66.44
CN(CCC[N@H+](C)CC1=CC=CO1)C(=O)C1CCC(C(=O)[O-])CC1	REAL300004445559	0	52	0.0	-72.91	385.96	10.04	-62.87
CN(CCC[N@@H+](C)CC1=CC=CO1)C(=O)C1CCC(C(=O)[O-])CC1	REAL300004445559	1	52	0.0	-76.52	391.79	10.05	-66.47
CN(CCC[N@H+](C)CC1=CC=CO1)C(=O)CC1=CC=C(C(=O)[O-])C=C1	REAL300004445560	0	49	0.0	-83.98	396.06	10.87	-73.11
CN(CCC[N@@H+](C)CC1=CC=CO1)C(=O)CC1=CC=C(C(=O)[O-])C=C1	REAL300004445560	1	49	0.0	-84.78	394.98	10.79	-73.99
CN(CCC[N@H+](C)CC1=CC=CO1)C(=O)CN1C=C(C(=O)[O-])N=N1	REAL300004445561	0	45	0.0	-85.40	373.49	6.85	-78.55
CN(CCC[N@@H+](C)CC1=CC=CO1)C(=O)CN1C=C(C(=O)[O-])N=N1	REAL300004445561	1	45	0.0	-86.03	372.16	6.74	-79.29
CC1=NC(C(=O)N(C)CCC[N@H+](C)CC2=CC=CO2)=CC=C1C(=O)[O-]	REAL300004445562	0	48	0.0	-69.04	382.87	9.56	-59.48
CC1=NC(C(=O)N(C)CCC[N@@H+](C)CC2=CC=CO2)=CC=C1C(=O)[O-]	REAL300004445562	1	48	0.0	-68.73	381.81	9.48	-59.25
CN(CCC[N@H+](C)CC1=CC=CO1)C(=O)C1=CC=C(C(=O)[O-])C=C1	REAL300004445563	0	46	0.0	-77.09	367.77	9.80	-67.29
CN(CCC[N@@H+](C)CC1=CC=CO1)C(=O)C1=CC=C(C(=O)[O-])C=C1	REAL300004445563	1	46	0.0	-76.70	366.71	9.70	-67.00
CN(CCC[N@H+](C)CC1=CC=CO1)C(=O)[C@H]1CC[C@@H](C(=O)[O-])C1	REAL300004445564	0	49	0.0	-78.24	375.23	9.58	-68.66
CN(CCC[N@@H+](C)CC1=CC=CO1)C(=O)[C@H]1CC[C@@H](C(=O)[O-])C1	REAL300004445564	1	49	0.0	-79.47	375.31	9.51	-69.96
CN(CCC[N@H+](C)CC1=CC=CO1)C(=O)C1=CC=CC(CC(=O)[O-])=C1	REAL300004445565	0	49	0.0	-76.01	389.96	10.59	-65.42
CN(CCC[N@@H+](C)CC1=CC=CO1)C(=O)C1=CC=CC(CC(=O)[O-])=C1	REAL300004445565	1	49	0.0	-75.36	388.90	10.48	-64.88
CN(CCC[N@H+](C)CC1=CC=CO1)C(=O)C1=C(CC(=O)[O-])OC=C1	REAL300004445566	0	46	0.0	-74.43	371.18	8.86	-65.57
CN(CCC[N@@H+](C)CC1=CC=CO1)C(=O)C1=C(CC(=O)[O-])OC=C1	REAL300004445566	1	46	0.0	-78.88	372.15	8.78	-70.10
CC1=COC(CC(=O)[O-])=C1C(=O)N(C)CCC[N@H+](C)CC1=CC=CO1	REAL300004445567	0	49	0.0	-56.66	395.30	9.56	-47.10
CC1=COC(CC(=O)[O-])=C1C(=O)N(C)CCC[N@@H+](C)CC1=CC=CO1	REAL300004445567	1	49	0.0	-74.40	400.25	9.63	-64.77
CN(CCC[N@H+](C)CC1=CC=CO1)C(=O)C1=CC(C(=O)[O-])=CC=N1	REAL300004445568	0	45	0.0	-74.38	366.36	9.13	-65.25
CN(CCC[N@@H+](C)CC1=CC=CO1)C(=O)C1=CC(C(=O)[O-])=CC=N1	REAL300004445568	1	45	0.0	-73.55	365.03	9.02	-64.53
CN(CCC[N@H+](C)CC1=CC=CO1)C(=O)C12CC(C(=O)[O-])(C1)C2	REAL300004445569	0	47	0.0	-74.63	369.83	9.55	-65.08
CN(CCC[N@@H+](C)CC1=CC=CO1)C(=O)C12CC(C(=O)[O-])(C1)C2	REAL300004445569	1	47	0.0	-74.24	368.76	9.46	-64.78
CN(CCC[N@H+](C)CC1=CC=CO1)C(=O)C1(C(=O)[O-])CCC1	REAL300004445570	0	46	0.0	-62.64	351.23	8.75	-53.89
CN(CCC[N@@H+](C)CC1=CC=CO1)C(=O)C1(C(=O)[O-])CCC1	REAL300004445570	1	46	0.0	-62.53	350.13	8.66	-53.87
CN(CCC[N@H+](C)CC1=CC=CO1)C(=O)CC1CCC(C(=O)[O-])CC1	REAL300004445571	0	55	0.0	-79.00	416.20	11.14	-67.86
CN(CCC[N@@H+](C)CC1=CC=CO1)C(=O)CC1CCC(C(=O)[O-])CC1	REAL300004445571	1	55	0.0	-79.67	415.15	11.06	-68.61
CN(CCC[N@H+](C)CC1=CC=CO1)C(=O)C12CCC(C(=O)[O-])(CC1)C2	REAL300004445572	0	53	0.0	-83.02	396.87	10.29	-72.73
CN(CCC[N@@H+](C)CC1=CC=CO1)C(=O)C12CCC(C(=O)[O-])(CC1)C2	REAL300004445572	1	53	0.0	-82.73	395.75	10.17	-72.56
CN(CCC[N@H+](C)CC1=CC=CO1)C(=O)C12CCC(C(=O)[O-])(CC1)CC2	REAL300004445573	0	56	0.0	-78.83	406.06	10.58	-68.25
CN(CCC[N@@H+](C)CC1=CC=CO1)C(=O)C12CCC(C(=O)[O-])(CC1)CC2	REAL300004445573	1	56	0.0	-79.23	404.97	10.47	-68.76
CN(CCC[N@H+](C)CC1=CC=CO1)C(=O)CC(C)(C)CC(=O)[O-]	REAL300004445574	0	51	0.0	-72.94	380.83	9.66	-63.28
CN(CCC[N@@H+](C)CC1=CC=CO1)C(=O)CC(C)(C)CC(=O)[O-]	REAL300004445574	1	51	0.0	-72.31	379.77	9.57	-62.74
CC(CC(=O)[O-])CC(=O)N(C)CCC[N@H+](C)CC1=CC=CO1	REAL300004445575	0	48	0.0	-74.27	371.08	9.28	-64.99
CC(CC(=O)[O-])CC(=O)N(C)CCC[N@@H+](C)CC1=CC=CO1	REAL300004445575	1	48	0.0	-73.59	370.02	9.19	-64.40
CN(CCC[N@H+](C)CC1=CC=CO1)C(=O)C1=CC=NC2=C(C(=O)[O-])C=NN21	REAL300004445576	0	48	0.0	-86.47	395.67	9.17	-77.30
CN(CCC[N@@H+](C)CC1=CC=CO1)C(=O)C1=CC=NC2=C(C(=O)[O-])C=NN21	REAL300004445576	1	48	0.0	-86.41	394.60	9.08	-77.33
CN(CCC[N@H+](C)CC1=CC=CO1)C(=O)C1=C(CC(=O)[O-])C2=CC=CC=C2N1	REAL300004445577	0	53	0.0	-79.35	419.34	11.18	-68.17
CN(CCC[N@@H+](C)CC1=CC=CO1)C(=O)C1=C(CC(=O)[O-])C2=CC=CC=C2N1	REAL300004445577	1	53	0.0	-81.21	426.16	10.42	-70.79
CN(CCC[N@H+](C)CC1=CC=CO1)C(=O)C1=NOC(C(=O)[O-])=C1	REAL300004445578	0	42	0.0	-67.40	349.56	8.06	-59.34
CN(CCC[N@@H+](C)CC1=CC=CO1)C(=O)C1=NOC(C(=O)[O-])=C1	REAL300004445578	1	42	0.0	-67.76	348.47	7.97	-59.79
CN(CCC[N@H+](C)CC1=CC=CO1)C(=O)C1(C(=O)[O-])CCCC1	REAL300004445579	0	49	0.0	-65.71	367.09	9.34	-56.37
CN(CCC[N@@H+](C)CC1=CC=CO1)C(=O)C1(C(=O)[O-])CCCC1	REAL300004445579	1	49	0.0	-61.91	366.70	9.14	-52.77
CN(CCC[N@H+](C)CC1=CC=CO1)C(=O)CC1CCCC2=CC=C(C(=O)[O-])C=C21	REAL300004445580	0	59	0.0	-77.81	450.41	13.11	-64.70
CN(CCC[N@@H+](C)CC1=CC=CO1)C(=O)CC1CCCC2=CC=C(C(=O)[O-])C=C21	REAL300004445580	1	59	0.0	-77.96	449.35	13.02	-64.94
CC1=C(C(=O)N(C)CCC[N@H+](C)CC2=CC=CO2)C=C(C(=O)[O-])O1	REAL300004445581	0	46	0.0	-72.35	369.71	9.04	-63.31
CC1=C(C(=O)N(C)CCC[N@@H+](C)CC2=CC=CO2)C=C(C(=O)[O-])O1	REAL300004445581	1	46	0.0	-72.14	368.66	8.95	-63.19
CC1=C(C(=O)[O-])OC(C(=O)N(C)CCC[N@H+](C)CC2=CC=CO2)=C1	REAL300004445582	0	46	0.0	-68.59	373.00	9.23	-59.36
CC1=C(C(=O)[O-])OC(C(=O)N(C)CCC[N@@H+](C)CC2=CC=CO2)=C1	REAL300004445582	1	46	0.0	-68.79	371.95	9.13	-59.66
CN(CCC[N@H+](C)CC1=CC=CO1)C(=O)CN1C=C(C(=O)[O-])C=N1	REAL300004445583	0	46	0.0	-82.21	378.41	8.33	-73.88
CN(CCC[N@@H+](C)CC1=CC=CO1)C(=O)CN1C=C(C(=O)[O-])C=N1	REAL300004445583	1	46	0.0	-80.82	377.35	8.22	-72.60
CN(CCC[N@H+](C)CC1=CC=CO1)C(=O)C1=CC=C(C=CC(=O)[O-])O1	REAL300004445584	0	47	0.0	-71.49	389.03	9.87	-61.62
CN(CCC[N@@H+](C)CC1=CC=CO1)C(=O)C1=CC=C(C=CC(=O)[O-])O1	REAL300004445584	1	47	0.0	-71.45	387.98	9.77	-61.68
CN(CCC[N@H+](C)CC1=CC=CO1)C(=O)C1(C(=O)[O-])CC2(CCC2)C1	REAL300004445585	0	53	0.0	-62.32	395.57	10.46	-51.86
CN(CCC[N@@H+](C)CC1=CC=CO1)C(=O)C1(C(=O)[O-])CC2(CCC2)C1	REAL300004445585	1	53	0.0	-62.20	394.52	10.38	-51.82
CN(CCC[N@H+](C)CC1=CC=CO1)C(=O)C1=CC=C(OCC(=O)[O-])C=C1	REAL300004445586	0	50	0.0	-76.20	398.78	10.09	-66.11
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CN(CCC[N@@H+](C)CC1=CC=CO1)C(=O)C1CC(C(=O)[O-])=NN1C1=CC=CC=C1	REAL300004445587	1	55	0.0	-81.07	437.47	10.60	-70.47
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CN(CCC[N@@H+](C)CC1=CC=CO1)C(=O)CCSCC(=O)[O-]	REAL300004445588	1	46	0.0	-72.25	380.44	9.33	-62.92
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CN(CCC[N@@H+](C)CC1=CC=CO1)C(=O)C1=CC=C(C(=O)[O-])C=N1	REAL300004445589	1	45	0.0	-69.61	365.47	8.96	-60.65
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CN(CCC[N@@H+](C)CC1=CC=CO1)C(=O)C1=CC(C(=O)[O-])=NN1C	REAL300004445590	1	46	0.0	-77.55	368.06	7.47	-70.08
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CN(CCC[N@@H+](C)CC1=CC=CO1)C(=O)C1=CC=C(CC(=O)[O-])C=C1	REAL300004445593	1	49	0.0	-72.15	388.90	10.49	-61.66
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CN(CCC[N@@H+](C)CC1=CC=CO1)C(=O)C1=CC=C(C=CC(=O)[O-])C=C1	REAL300004445594	1	50	0.0	-77.71	398.81	11.02	-66.69
CN(CCC[N@H+](C)CC1=CC=CO1)C(=O)C=CC1=CC(C(=O)[O-])=CO1	REAL300004445595	0	47	0.0	-76.10	389.61	9.63	-66.47
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CN(CCC[N@H+](C)CC1=CC=CO1)C(=O)C1=CC=CC=C1CCC(=O)[O-]	REAL300004445596	0	52	0.0	-70.80	408.46	11.35	-59.45
CN(CCC[N@@H+](C)CC1=CC=CO1)C(=O)C1=CC=CC=C1CCC(=O)[O-]	REAL300004445596	1	52	0.0	-72.28	407.39	11.25	-61.03
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CN(CCC[N@H+](C)CC1=CC=CO1)C(=O)[C@H]1CC[C@@H](C(=O)[O-])C1	REAL300004445599	0	49	0.0	-78.24	375.23	9.58	-68.66
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CN(CCC[N@H+](C)CC1=CC=CO1)C(=O)CCCN1C=CC(C(=O)[O-])=N1	REAL300004445604	0	52	0.0	-92.59	421.35	9.76	-82.83
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CN(CCC[N@H+](C)CC1=CC=CO1)C(=O)[C@H]1CC[C@H]1C(=O)[O-]	REAL300004445605	0	46	0.0	-59.38	357.27	9.16	-50.22
CN(CCC[N@@H+](C)CC1=CC=CO1)C(=O)[C@H]1CC[C@H]1C(=O)[O-]	REAL300004445605	1	46	0.0	-57.44	357.67	8.92	-48.52
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CN(CCC[N@H+](C)CC1=CC=CO1)C(=O)[C@H]1CC[C@H]1C(=O)[O-]	REAL300004445608	0	46	0.0	-59.38	357.27	9.16	-50.22
CN(CCC[N@@H+](C)CC1=CC=CO1)C(=O)[C@H]1CC[C@H]1C(=O)[O-]	REAL300004445608	1	46	0.0	-57.44	357.67	8.92	-48.52
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CN(CCC[N@H+](C)CC1=CC=CO1)C(=O)[C@@H]1C2C=CC(CC2)[C@@H]1C(=O)[O-]	REAL300004445610	0	54	0.0	-56.86	400.12	11.48	-45.38
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CC(C)C(C(=O)[O-])C(=O)N(C)CCC[N@@H+](C)CC1=CC=CO1	REAL300004445611	1	48	0.0	-69.95	373.02	8.99	-60.96
CN(CCC[N@H+](C)CC1=CC=CO1)C(=O)[C@H]1CCCC[C@H]1C(=O)[O-]	REAL300004445612	0	52	0.0	-70.00	380.17	10.67	-59.33
CN(CCC[N@@H+](C)CC1=CC=CO1)C(=O)[C@H]1CCCC[C@H]1C(=O)[O-]	REAL300004445612	1	52	0.0	-69.07	379.05	10.57	-58.50
CN(CCC[N@H+](C)CC1=CC=CO1)C(=O)C1(C(=O)[O-])CC1C1=CC=CC=C1	REAL300004445614	0	53	0.0	-64.63	417.44	11.75	-52.88
CN(CCC[N@@H+](C)CC1=CC=CO1)C(=O)C1(C(=O)[O-])CC1C1=CC=CC=C1	REAL300004445614	1	53	0.0	-65.26	416.36	11.64	-53.62
CN(CCC[N@H+](C)CC1=CC=CO1)C(=O)C1=C(CC(=O)[O-])C2=CC=CC=C2N1	REAL300004445615	0	53	0.0	-79.35	419.34	11.18	-68.17
CN(CCC[N@@H+](C)CC1=CC=CO1)C(=O)C1=C(CC(=O)[O-])C2=CC=CC=C2N1	REAL300004445615	1	53	0.0	-81.21	426.16	10.42	-70.79
CN(CCC[N@H+](C)CC1=CC=CO1)C(=O)CN1C=C(C(=O)[O-])C2=CC=CC=C21	REAL300004445616	0	53	0.0	-90.48	429.42	12.29	-78.19
CN(CCC[N@@H+](C)CC1=CC=CO1)C(=O)CN1C=C(C(=O)[O-])C2=CC=CC=C21	REAL300004445616	1	53	0.0	-91.37	428.33	12.19	-79.18
CN(CCC[N@H+](C)CC1=CC=CO1)C(=O)C1CC2(CC2C(=O)[O-])C1	REAL300004445617	0	50	0.0	-77.51	391.18	10.45	-67.06
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CC(C)[C@@]1(C(=O)[O-])C[C@@H]1C(=O)N(C)CCC[N@@H+](C)CC1=CC=CO1	REAL300004445619	1	52	0.0	-72.78	400.25	10.98	-61.80
CC1=CC=C(C(=O)[O-])C=C1C(=O)N(C)CCC[N@H+](C)CC1=CC=CO1	REAL300004445620	0	49	0.0	-70.04	388.29	10.48	-59.56
CC1=CC=C(C(=O)[O-])C=C1C(=O)N(C)CCC[N@@H+](C)CC1=CC=CO1	REAL300004445620	1	49	0.0	-70.19	387.24	10.39	-59.80
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CN(CCC[N@@H+](C)CC1=CC=CO1)C(=O)C1CC(C)(C(=O)[O-])C1	REAL300004445621	1	49	0.0	-70.59	378.20	9.46	-61.13
CN(CCC[N@H+](C)CC1=CC=CO1)C(=O)C1=C(C(=O)[O-])SC=C1	REAL300004445622	0	43	0.0	-72.08	358.95	9.82	-62.26
CN(CCC[N@@H+](C)CC1=CC=CO1)C(=O)C1=C(C(=O)[O-])SC=C1	REAL300004445622	1	43	0.0	-73.05	357.41	9.67	-63.38
CN(CCC[N@H+](C)CC1=CC=CO1)C(=O)C1=CC(C(=O)[O-])=NN1	REAL300004445623	1	43	0.0	-82.38	350.68	6.70	-75.68
CN(CCC[N@@H+](C)CC1=CC=CO1)C(=O)C1=CC(C(=O)[O-])=NN1	REAL300004445623	1	43	0.0	-82.51	349.92	6.64	-75.87
CC1=C(C(=O)[O-])C=NC=C1C(=O)N(C)CCC[N@H+](C)CC1=CC=CO1	REAL300004445624	0	48	0.0	-72.76	378.73	8.57	-64.19
CC1=C(C(=O)[O-])C=NC=C1C(=O)N(C)CCC[N@@H+](C)CC1=CC=CO1	REAL300004445624	1	48	0.0	-73.75	378.01	8.43	-65.32
CCCC(C(=O)[O-])C(=O)N(C)CCC[N@H+](C)CC1=CC=CO1	REAL300004445625	0	48	0.0	-65.75	376.78	9.30	-56.45
CCCC(C(=O)[O-])C(=O)N(C)CCC[N@@H+](C)CC1=CC=CO1	REAL300004445625	1	48	0.0	-64.71	372.86	9.16	-55.55
CC1=CC(C(=O)[O-])=CC=C1C(=O)N(C)CCC[N@H+](C)CC1=CC=CO1	REAL300004445626	0	49	0.0	-77.02	388.86	10.52	-66.50
CC1=CC(C(=O)[O-])=CC=C1C(=O)N(C)CCC[N@@H+](C)CC1=CC=CO1	REAL300004445626	1	49	0.0	-77.61	387.79	10.34	-67.27
CN(CCC[N@H+](C)CC1=CC=CO1)C(=O)C1=CC=C(C(=O)[O-])C=C1Cl	REAL300004445627	0	46	0.0	-75.09	380.64	10.31	-64.78
CN(CCC[N@@H+](C)CC1=CC=CO1)C(=O)C1=CC=C(C(=O)[O-])C=C1Cl	REAL300004445627	1	46	0.0	-74.71	379.59	10.21	-64.50
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CN(CCC[N@@H+](C)CC1=CC=CO1)C(=O)C1CC2(CC(C(=O)[O-])C2)C1	REAL300004445628	1	53	0.0	-76.54	409.98	10.91	-65.63
COC1=CC(C(=O)[O-])=NC(C(=O)N(C)CCC[N@H+](C)CC2=CC=CO2)=C1	REAL300004445629	0	49	0.0	-65.74	397.01	8.36	-57.38
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CN(CCC[N@H+](C)CC1=CC=CO1)C(=O)C1=CC=C(C(=O)[O-])N1C	REAL300004445630	0	47	0.0	-77.85	368.90	9.08	-68.77
CN(CCC[N@@H+](C)CC1=CC=CO1)C(=O)C1=CC=C(C(=O)[O-])N1C	REAL300004445630	1	47	0.0	-78.36	367.86	8.98	-69.38
CN(CCC[N@H+](C)CC1=CC=CO1)C(=O)C1(C(=O)[O-])CC=CC1	REAL300004445631	0	47	0.0	-58.83	358.74	9.21	-49.62
CN(CCC[N@@H+](C)CC1=CC=CO1)C(=O)C1(C(=O)[O-])CC=CC1	REAL300004445631	1	47	0.0	-59.27	357.64	9.11	-50.16
CN(CCC[N@H+](C)CC1=CC=CO1)C(=O)C1=CC=C(CCC(=O)[O-])C=C1	REAL300004445632	0	52	0.0	-75.10	411.36	11.39	-63.71
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CN(CCC[N@H+](C)CC1=CC=CO1)C(=O)C1=CSC(C(=O)[O-])=N1	REAL300004445636	0	42	0.0	-65.27	358.98	7.90	-57.37
CN(CCC[N@@H+](C)CC1=CC=CO1)C(=O)C1=CSC(C(=O)[O-])=N1	REAL300004445636	1	42	0.0	-65.04	357.41	7.85	-57.19
CN(CCC[N@H+](C)CC1=CC=CO1)C(=O)[C@@]1(C)C[C@H]1C(=O)[O-]	REAL300004445637	0	46	0.0	-75.26	359.49	9.76	-65.50
CN(CCC[N@@H+](C)CC1=CC=CO1)C(=O)[C@@]1(C)C[C@H]1C(=O)[O-]	REAL300004445637	1	46	0.0	-76.69	358.41	9.66	-67.03
CC1=C(C(=O)N(C)CCC[N@H+](C)CC2=CC=CO2)C=C(C(=O)[O-])S1	REAL300004445638	0	46	0.0	-69.94	380.20	9.71	-60.23
CC1=C(C(=O)N(C)CCC[N@@H+](C)CC2=CC=CO2)C=C(C(=O)[O-])S1	REAL300004445638	1	46	0.0	-70.07	379.14	9.62	-60.45
CN(CCC[N@H+](C)CC1=CC=CO1)C(=O)C1=CC2=C(SC(C(=O)[O-])=C2)S1	REAL300004445639	0	46	0.0	-81.03	396.73	10.28	-70.75
CN(CCC[N@@H+](C)CC1=CC=CO1)C(=O)C1=CC2=C(SC(C(=O)[O-])=C2)S1	REAL300004445639	1	46	0.0	-80.45	395.68	10.19	-70.26
COC1=CC(C(=O)[O-])=C(Cl)C(C(=O)N(C)CCC[N@H+](C)CC2=CC=CO2)=C1	REAL300004445640	0	50	0.0	-77.09	405.87	9.49	-67.60
COC1=CC(C(=O)[O-])=C(Cl)C(C(=O)N(C)CCC[N@@H+](C)CC2=CC=CO2)=C1	REAL300004445640	1	50	0.0	-76.40	404.78	9.41	-66.99
CC1=C(C(=O)[O-])C=CC(F)=C1C(=O)N(C)CCC[N@H+](C)CC1=CC=CO1	REAL300004445641	0	49	0.0	-67.69	395.83	10.46	-57.23
CC1=C(C(=O)[O-])C=CC(F)=C1C(=O)N(C)CCC[N@@H+](C)CC1=CC=CO1	REAL300004445641	1	49	0.0	-68.15	394.75	10.36	-57.79
CN(CCC[N@H+](C)CC1=CC=CO1)C(=O)C1=CC2=C(C(=O)[O-])C=CC=C2S1	REAL300004445642	0	49	0.0	-86.04	402.06	11.02	-75.02
CN(CCC[N@@H+](C)CC1=CC=CO1)C(=O)C1=CC2=C(C(=O)[O-])C=CC=C2S1	REAL300004445642	1	49	0.0	-87.85	400.79	10.89	-76.96
CN(CCC[N@H+](C)CC1=CC=CO1)C(=O)CCC1=CC=CN=C1C(=O)[O-]	REAL300004445643	0	51	0.0	-73.77	404.96	9.66	-64.11
CN(CCC[N@@H+](C)CC1=CC=CO1)C(=O)CCC1=CC=CN=C1C(=O)[O-]	REAL300004445643	1	51	0.0	-74.52	403.88	9.57	-64.95
CN(CCC[N@H+](C)CC1=CC=CO1)C(=O)C12CC(C(=O)[O-])(C1)CO2	REAL300004445644	0	48	0.0	-71.40	379.34	8.10	-63.30
CN(CCC[N@@H+](C)CC1=CC=CO1)C(=O)C12CC(C(=O)[O-])(C1)CO2	REAL300004445644	1	48	0.0	-71.84	378.26	8.00	-63.84
CN(CCC[N@H+](C)CC1=CC=CO1)C(=O)/C=C/C1=CC=C(C(=O)[O-])C=C1	REAL300004445645	0	50	0.0	-79.50	405.35	11.40	-68.10
CN(CCC[N@@H+](C)CC1=CC=CO1)C(=O)/C=C/C1=CC=C(C(=O)[O-])C=C1	REAL300004445645	1	50	0.0	-79.12	404.30	11.31	-67.81
CC1CC1(C(=O)[O-])C(=O)N(C)CCC[N@H+](C)CC1=CC=CO1	REAL300004445646	0	46	0.0	-62.20	362.50	8.98	-53.22
CC1CC1(C(=O)[O-])C(=O)N(C)CCC[N@@H+](C)CC1=CC=CO1	REAL300004445646	1	46	0.0	-62.68	361.41	8.89	-53.79
CN(CCC[N@H+](C)CC1=CC=CO1)C(=O)C1(C(=O)[O-])CC2(CCC2)C1	REAL300004445647	0	53	0.0	-62.32	395.57	10.46	-51.86
CN(CCC[N@@H+](C)CC1=CC=CO1)C(=O)C1(C(=O)[O-])CC2(CCC2)C1	REAL300004445647	1	53	0.0	-62.20	394.52	10.38	-51.82
CN(CCC[N@H+](C)CC1=CC=CO1)C(=O)C1=C(C(=O)[O-])C=NN1C	REAL300004445648	0	46	0.0	-76.25	378.65	7.61	-68.64
CN(CCC[N@@H+](C)CC1=CC=CO1)C(=O)C1=C(C(=O)[O-])C=NN1C	REAL300004445648	1	46	0.0	-75.81	377.60	7.52	-68.29
CN(CCC[N@H+](C)CC1=CC=CO1)C(=O)C1=CC2=C(N1)C(C(=O)[O-])=CS2	REAL300004445649	0	47	0.0	-70.60	391.94	9.49	-61.11
CN(CCC[N@@H+](C)CC1=CC=CO1)C(=O)C1=CC2=C(N1)C(C(=O)[O-])=CS2	REAL300004445649	1	47	0.0	-70.74	390.88	9.40	-61.34
CN(CCC[N@H+](C)CC1=CC=CO1)C(=O)C1=CC2=C(C=C(C(=O)[O-])S2)N1	REAL300004445650	0	47	0.0	-79.52	392.14	9.61	-69.91
CN(CCC[N@@H+](C)CC1=CC=CO1)C(=O)C1=CC2=C(C=C(C(=O)[O-])S2)N1	REAL300004445650	1	47	0.0	-79.69	391.41	9.52	-70.17
CN(CCC[N@H+](C)CC1=CC=CO1)C(=O)C1=CC2=C(N1)C(C(=O)[O-])=CO2	REAL300004445651	0	47	0.0	-72.00	383.29	8.62	-63.38
CN(CCC[N@@H+](C)CC1=CC=CO1)C(=O)C1=CC2=C(N1)C(C(=O)[O-])=CO2	REAL300004445651	1	47	0.0	-72.15	382.23	8.53	-63.62
CC1=C(C(=O)[O-])C=CC=C1C(=O)N(C)CCC[N@H+](C)CC1=CC=CO1	REAL300004445652	0	49	0.0	-77.34	383.67	10.33	-67.01
CC1=C(C(=O)[O-])C=CC=C1C(=O)N(C)CCC[N@@H+](C)CC1=CC=CO1	REAL300004445652	1	49	0.0	-77.96	382.59	10.25	-67.71
CN(CCC[N@H+](C)CC1=CC=CO1)C(=O)C=CC1=CC=C(C(=O)[O-])N=C1	REAL300004445653	0	49	0.0	-81.34	400.87	9.60	-71.74
CN(CCC[N@@H+](C)CC1=CC=CO1)C(=O)C=CC1=CC=C(C(=O)[O-])N=C1	REAL300004445653	1	49	0.0	-81.68	399.78	9.52	-72.16
C=C1CCC1(C(=O)[O-])C(=O)N(C)CCC[N@H+](C)CC1=CC=CO1	REAL300004445654	0	47	0.0	-59.97	362.27	9.01	-50.96
C=C1CCC1(C(=O)[O-])C(=O)N(C)CCC[N@@H+](C)CC1=CC=CO1	REAL300004445654	1	47	0.0	-60.56	361.18	8.92	-51.64
CN(CCC[N@H+](C)CC1=CC=CO1)C(=O)C1=CC(C(=O)[O-])=CS1	REAL300004445655	0	43	0.0	-85.48	359.60	8.73	-76.75
CN(CCC[N@@H+](C)CC1=CC=CO1)C(=O)C1=CC(C(=O)[O-])=CS1	REAL300004445655	1	43	0.0	-85.53	358.85	8.64	-76.89
CN(CCC[N@H+](C)CC1=CC=CO1)C(=O)[C@@H]1[C@H]2CC[C@H](O2)[C@@H]1C(=O)[O-]	REAL300004445656	0	51	0.0	-70.43	389.77	8.38	-62.05
CN(CCC[N@@H+](C)CC1=CC=CO1)C(=O)[C@@H]1[C@H]2CC[C@H](O2)[C@@H]1C(=O)[O-]	REAL300004445656	1	51	0.0	-69.91	388.72	8.30	-61.61
CN(CCC[N@H+](C)CC1=CC=CO1)C(=O)C1=CC=CC2=C(C(=O)[O-])C=CC=C12	REAL300004445657	0	52	0.0	-81.01	408.94	11.93	-69.08
CN(CCC[N@@H+](C)CC1=CC=CO1)C(=O)C1=CC=CC2=C(C(=O)[O-])C=CC=C12	REAL300004445657	1	52	0.0	-81.19	407.85	11.85	-69.34
CC(C)[C@]1(C(=O)N(C)CCC[N@H+](C)CC2=CC=CO2)C[C@H]1C(=O)[O-]	REAL300004445658	0	52	0.0	-70.40	394.94	10.00	-60.40
CC(C)[C@]1(C(=O)N(C)CCC[N@@H+](C)CC2=CC=CO2)C[C@H]1C(=O)[O-]	REAL300004445658	1	52	0.0	-67.39	391.99	9.79	-57.60
CC1=CC(C(=O)[O-])=CC=C1CC(=O)N(C)CCC[N@H+](C)CC1=CC=CO1	REAL300004445659	0	52	0.0	-85.02	412.78	11.36	-73.66
CC1=CC(C(=O)[O-])=CC=C1CC(=O)N(C)CCC[N@@H+](C)CC1=CC=CO1	REAL300004445659	1	52	0.0	-85.88	411.69	11.26	-74.62
CN(CCC[N@H+](C)CC1=CC=CO1)C(=O)CC1=CC(C(=O)[O-])=CS1	REAL300004445660	0	46	0.0	-82.83	387.62	10.02	-72.81
CN(CCC[N@@H+](C)CC1=CC=CO1)C(=O)CC1=CC(C(=O)[O-])=CS1	REAL300004445660	1	46	0.0	-83.49	386.53	9.92	-73.57
CN(CCC[N@H+](C)CC1=CC=CO1)C(=O)CC1=CC=C(C(=O)[O-])C(F)=C1	REAL300004445661	0	49	0.0	-87.29	400.88	10.94	-76.35
CN(CCC[N@@H+](C)CC1=CC=CO1)C(=O)CC1=CC=C(C(=O)[O-])C(F)=C1	REAL300004445661	1	49	0.0	-88.04	399.80	10.84	-77.20
CN(CCC[N@H+](C)CC1=CC=CO1)C(=O)[C@H]1[C@@H](C(=O)[O-])C1(C)C	REAL300004445662	0	49	0.0	-62.31	378.26	9.74	-52.57
CN(CCC[N@@H+](C)CC1=CC=CO1)C(=O)[C@H]1[C@@H](C(=O)[O-])C1(C)C	REAL300004445662	1	49	0.0	-63.74	376.19	9.63	-54.11
CN(CCC[N@H+](C)CC1=CC=CO1)C(=O)C1=C2CCCCC2=C(C(=O)[O-])S1	REAL300004445663	0	53	0.0	-76.58	415.62	11.24	-65.34
CN(CCC[N@@H+](C)CC1=CC=CO1)C(=O)C1=C2CCCCC2=C(C(=O)[O-])S1	REAL300004445663	1	53	0.0	-76.71	414.52	11.16	-65.55
CN(CCC[N@H+](C)CC1=CC=CO1)C(=O)C12CCC(C(=O)[O-])(CC1)CC2	REAL300004445664	0	56	0.0	-78.83	406.06	10.58	-68.25
CN(CCC[N@@H+](C)CC1=CC=CO1)C(=O)C12CCC(C(=O)[O-])(CC1)CC2	REAL300004445664	1	56	0.0	-79.23	404.97	10.47	-68.76
CC1=[NH+]C=CN1CCCN(C)C(=O)C1=CC=C(C(=O)[O-])C=C1	REAL300004445665	1	41	0.0	-69.69	336.55	9.54	-60.15
CC1=[NH+]C=CN1CCCN(C)C(=O)C1=CC=CC(OCC(=O)[O-])=C1	REAL300004445666	1	45	0.0	-72.72	368.71	9.81	-62.91
CC1=[NH+]C=CN1CCCN(C)C(=O)C1=CC=CC(C(=O)[O-])=C1	REAL300004445667	1	41	0.0	-74.35	335.82	9.49	-64.86
CC1=[NH+]C=CN1CCCN(C)C(=O)C1=CC=C(C(=O)[O-])S1	REAL300004445668	1	38	0.0	-65.76	329.25	8.59	-57.17
CC1=[NH+]C=CN1CCCN(C)C(=O)C1=CC=CC(C(=O)[O-])=N1	REAL300004445669	1	40	0.0	-59.52	334.68	8.77	-50.75
CC1=[NH+]C=CN1CCCN(C)C(=O)C1=CC=CC=C1SC(C)C(=O)[O-]	REAL300004445670	1	48	0.0	-68.87	394.40	11.30	-57.57
CCOC1=CC(C(=O)N(C)CCCN2C=C[NH+]=C2C)=CC=C1OCC(=O)[O-]	REAL300004445671	1	52	0.0	-74.60	419.72	10.49	-64.11
CC1=[NH+]C=CN1CCCN(C)C(=O)CCC1=CC=C(C(=O)[O-])C=C1	REAL300004445672	1	47	0.0	-73.58	385.77	11.41	-62.17
CC1=[NH+]C=CN1CCCN(C)C(=O)C1=CC=NC(C(=O)[O-])=C1	REAL300004445673	1	40	0.0	-76.72	331.80	7.76	-68.96
CC1=[NH+]C=CN1CCCN(C)C(=O)C=CC1=CC=C(C(=O)[O-])C=C1	REAL300004445674	1	45	0.0	-73.11	373.39	11.10	-62.01
CC1=[NH+]C=CN1CCCN(C)C(=O)CNS(=O)(=O)C1=CC=C(C(=O)[O-])C=C1	REAL300004445675	1	49	0.0	-70.55	418.43	6.27	-64.28
CC1=[NH+]C=CN1CCCN(C)C(=O)C1=CC(C(=O)[O-])=CC([N+](=O)[O-])=C1	REAL300004445676	1	43	0.0	-58.41	363.98	10.17	-48.24
CC1=[NH+]C=CN1CCCN(C)C(=O)C1=CC(C(=O)[O-])=CC([N+](=O)[O-])=C1	REAL300004445677	1	43	0.0	-58.41	363.98	10.17	-48.24
CC1=[NH+]C=CN1CCCN(C)C(=O)C1=CC=C(N2N=CC(C(=O)[O-])=C2C)C=C1	REAL300004445678	1	51	0.0	-73.75	412.86	11.10	-62.65
CC1=[NH+]C=CN1CCCN(C)C(=O)C1=CC(C(=O)[O-])=NN1C1=CC=CC=C1	REAL300004445679	1	48	0.0	-72.90	392.61	10.63	-62.27
CC1=[NH+]C=CN1CCCN(C)C(=O)CCC1=CC=CC=C1C(=O)[O-]	REAL300004445680	1	47	0.0	-70.14	377.11	11.13	-59.01
CC1=[NH+]C=CN1CCCN(C)C(=O)C1=CC(C)=C(OCC(=O)[O-])C(C)=C1	REAL300004445681	1	51	0.0	-69.92	410.91	11.34	-58.58
CC1=[NH+]C=CN1CCCN(C)C(=O)CC1=CC=CC(C(=O)[O-])=C1	REAL300004445682	1	44	0.0	-70.38	364.37	10.59	-59.79
CC1=[NH+]C=CN1CCCN(C)C(=O)C1CCCC(C(=O)[O-])C1	REAL300004445683	1	47	0.0	-71.77	354.11	9.68	-62.09
CC1=[NH+]C=CN1CCCN(C)C(=O)C1=CC=C(C(=O)[O-])N=C1	REAL300004445684	1	40	0.0	-69.34	331.65	7.65	-61.69
CC1=[NH+]C=CN1CCCN(C)C(=O)C1=CC=C(C(=O)[O-])C=N1	REAL300004445685	1	40	0.0	-61.60	333.90	8.78	-52.82
CC1=[NH+]C=CN1CCCN(C)C(=O)C1=CC=C(C(=O)[O-])C=C1F	REAL300004445686	1	41	0.0	-67.25	340.57	9.59	-57.66
CC1=[NH+]C=CN1CCCN(C)C(=O)C1=CN=C(C(=O)[O-])C=N1	REAL300004445687	1	39	0.0	-62.86	330.18	6.90	-55.96
CC1=[NH+]C=CN1CCCN(C)C(=O)[C@H]1CC[C@H](C(=O)[O-])CC1	REAL300004445688	1	47	0.0	-68.00	359.37	9.81	-58.19
CC1=[NH+]C=CN1CCCN(C)C(=O)C1CCC(C(=O)[O-])CC1	REAL300004445689	1	47	0.0	-69.45	360.90	9.85	-59.60
CC1=[NH+]C=CN1CCCN(C)C(=O)CC1=CC=C(C(=O)[O-])C=C1	REAL300004445690	1	44	0.0	-78.22	364.37	10.60	-67.62
CC1=[NH+]C=CN1CCCN(C)C(=O)CN1C=C(C(=O)[O-])N=N1	REAL300004445691	1	40	0.0	-80.00	341.51	6.54	-73.46
CC1=[NH+]C=CN1CCCN(C)C(=O)C1=CC=C(C(=O)[O-])C(C)=N1	REAL300004445692	1	43	0.0	-60.56	350.91	9.27	-51.29
CC1=[NH+]C=CN1CCCN(C)C(=O)C1=CC(Br)=CC(C(=O)[O-])=C1	REAL300004445693	1	41	0.0	-68.13	357.10	10.11	-58.02
CC1=[NH+]C=CN1CCCN(C)C(=O)C1=CC=C(C(=O)[O-])C=C1	REAL300004445694	1	41	0.0	-69.69	336.55	9.54	-60.15
CC1=[NH+]C=CN1CCCN(C)C(=O)C1=CC=CC(CC(=O)[O-])=C1	REAL300004445695	1	44	0.0	-67.42	357.99	10.28	-57.14
CC1=[NH+]C=CN1CCCN(C)C(=O)C1=CC=CC=C1C1=CC=CC=C1C(=O)[O-]	REAL300004445696	1	51	0.0	-77.09	407.34	13.75	-63.34
CC1=[NH+]C=CN1CCCN(C)C(=O)C1=C(CC(=O)[O-])OC=C1	REAL300004445697	1	41	0.0	-73.66	341.27	8.57	-65.09
CC1=COC(CC(=O)[O-])=C1C(=O)N(C)CCCN1C=C[NH+]=C1C	REAL300004445698	1	44	0.0	-50.98	363.35	9.26	-41.72
CC1=[NH+]C=CN1CCCN(C)C(=O)C1=CC(C(=O)[O-])=CC=N1	REAL300004445699	1	40	0.0	-68.43	334.39	8.83	-59.60
CC1=[NH+]C=CN1CCCN(C)C(=O)CC1CCC(C(=O)[O-])CC1	REAL300004445700	1	50	0.0	-69.15	377.36	10.67	-58.48
CC1=[NH+]C=CN1CCCN(C)C(=O)C12CCC(C(=O)[O-])(CC1)C2	REAL300004445701	1	48	0.0	-76.33	364.90	9.96	-66.37
CC1=[NH+]C=CN1CCCN(C)C(=O)C12CCC(C(=O)[O-])(CC1)CC2	REAL300004445702	1	51	0.0	-71.40	374.08	10.27	-61.13
CC1=[NH+]C=CN1CCCN(C)C(=O)C1=CC=NC2=C(C(=O)[O-])C=NN21	REAL300004445703	1	43	0.0	-78.16	363.69	8.88	-69.28
CC1=[NH+]C=CN1CCCN(C)C(=O)C1=C(CC(=O)[O-])C2=CC=CC=C2N1	REAL300004445704	1	48	0.0	-71.04	387.38	10.88	-60.16
CC1=[NH+]C=CN1CCCN(C)C(=O)CC1CCCC2=CC=C(C(=O)[O-])C=C21	REAL300004445705	1	54	0.0	-71.19	418.44	12.81	-58.38
CC1=[NH+]C=CN1CCCN(C)C(=O)C1=C(C)OC(C(=O)[O-])=C1	REAL300004445706	1	41	0.0	-64.36	337.75	8.75	-55.61
CC1=C(C(=O)[O-])OC(C(=O)N(C)CCCN2C=C[NH+]=C2C)=C1	REAL300004445707	1	41	0.0	-61.35	341.04	8.93	-52.42
CC1=[NH+]C=CN1CCCN(C)C(=O)CN1C=C(C(=O)[O-])C=N1	REAL300004445708	1	41	0.0	-72.84	346.45	8.02	-64.82
CC1=[NH+]C=CN1CCCN(C)C(=O)C1=CC=C(C=CC(=O)[O-])O1	REAL300004445709	1	42	0.0	-63.60	357.07	9.56	-54.04
CC1=[NH+]C=CN1CCCN(C)C(=O)C1(C(=O)[O-])CC2(CCC2)C1	REAL300004445710	1	48	0.0	-55.78	363.61	10.17	-45.61
CC1=[NH+]C=CN1CCCN(C)C(=O)C1=CC=C(OCC(=O)[O-])C=C1	REAL300004445711	1	45	0.0	-67.63	366.80	9.79	-57.84
CC1=[NH+]C=CN1CCCN(C)C(=O)C1CC(C(=O)[O-])=NN1C1=CC=CC=C1	REAL300004445712	1	50	0.0	-74.37	406.59	10.40	-63.97
CC1=[NH+]C=CN1CCCN(C)C(=O)C1=CC=C(C(=O)[O-])C=N1	REAL300004445713	1	40	0.0	-61.60	333.90	8.78	-52.82
CC1=[NH+]C=CN1CCCN(C)C(=O)C1=CC(C(=O)[O-])=NN1C	REAL300004445714	1	41	0.0	-69.22	337.15	7.27	-61.95
CC1=[NH+]C=CN1CCCN(C)C(=O)[C@H]1C[C@@H](C)[C@H](C(=O)[O-])O1	REAL300004445715	1	45	0.0	-76.76	358.33	9.30	-67.46
CC1=[NH+]C=CN1CCCN(C)C(=O)C1=CC=C(CC(=O)[O-])C=C1	REAL300004445716	1	44	0.0	-64.20	357.97	10.29	-53.91
CC1=[NH+]C=CN1CCCN(C)C(=O)C1=CC=C(C=CC(=O)[O-])C=C1	REAL300004445717	1	45	0.0	-69.63	367.90	10.79	-58.84
CC1=[NH+]C=CN1CCCN(C)C(=O)C=CC1=CC(C(=O)[O-])=CO1	REAL300004445718	1	42	0.0	-69.83	357.91	9.34	-60.49
CC1=[NH+]C=CN1CCCN(C)C(=O)C1=CC=CC=C1CCC(=O)[O-]	REAL300004445719	1	47	0.0	-67.76	376.51	11.05	-56.71
CC1=[NH+]C=CN1CCCN(C)C(=O)COCC1=C(C(=O)[O-])N=CO1	REAL300004445720	1	44	0.0	-80.58	372.47	5.69	-74.89
CC1=[NH+]C=CN1CCCN(C)C(=O)C=CC1=CC=C(C(=O)[O-])O1	REAL300004445721	1	42	0.0	-67.13	359.48	9.71	-57.42
CC1=[NH+]C=CN1CCCN(C)C(=O)C1=CC=C(C)C(C(=O)[O-])=C1	REAL300004445722	1	44	0.0	-76.50	351.96	10.03	-66.47
CC1=[NH+]C=CN1CCCN(C)C(=O)C1=CN=CC(C(=O)[O-])=C1	REAL300004445723	1	40	0.0	-59.19	332.82	7.76	-51.43
CC1=[NH+]C=CN1CCCN(C)C(=O)C1=CC(C(=O)[O-])=CN=C1C	REAL300004445724	1	43	0.0	-61.94	352.18	8.41	-53.53
CC1=[NH+]C=CN1CCCN(C)C(=O)CN1C=CC(C(=O)[O-])=N1	REAL300004445725	1	41	0.0	-84.09	345.78	8.05	-76.04
CC1=[NH+]C=CN1CCCN(C)C(=O)CCCN1C=CC(C(=O)[O-])=N1	REAL300004445726	1	47	0.0	-85.59	389.39	9.46	-76.13
CC1=[NH+]C=CN1CCCN(C)C(=O)[C@H]1CC[C@@H](CCC(=O)[O-])O1	REAL300004445727	1	48	0.0	-72.59	380.70	9.75	-62.84
CC1=[NH+]C=CN1CCCN(C)C(=O)CC[C@@H]1C[C@H](C(=O)[O-])CO1	REAL300004445728	1	48	0.0	-67.42	381.60	8.69	-58.73
CC1=C(C(=O)N(C)CCCN2C=C[NH+]=C2C)OC(C(=O)[O-])=C1	REAL300004445729	1	41	0.0	-61.49	340.85	9.03	-52.46
CC1=[NH+]C=CN1CCCN(C)C(=O)[C@@H]1C2C=CC(CC2)[C@@H]1C(=O)[O-]	REAL300004445730	1	49	0.0	-55.36	368.10	11.19	-44.17
CC1=[NH+]C=CN1CCCN(C)C(=O)[C@H]1CCCC[C@H]1C(=O)[O-]	REAL300004445731	1	47	0.0	-63.27	348.20	10.36	-52.91
CC1=NC=CN1CCCN(C)C(=O)C[N@@H+]1CCCC(C(=O)[O-])C1	REAL300004445732	0	49	0.0	-52.84	371.54	9.61	-43.23
CC1=NC=CN1CCCN(C)C(=O)C[N@H+]1CCCC(C(=O)[O-])C1	REAL300004445732	1	49	0.0	-54.18	378.06	9.63	-44.55
CC1=[NH+]C=CN1CCCN(C)C(=O)C1(C(=O)[O-])CC1C1=CC=CC=C1	REAL300004445733	1	48	0.0	-59.99	385.47	11.46	-48.53
CC1=[NH+]C=CN1CCCN(C)C(=O)C1=C(CC(=O)[O-])C2=CC=CC=C2N1	REAL300004445734	1	48	0.0	-71.04	387.38	10.88	-60.16
CC1=[NH+]C=CN1CCCN(C)C(=O)CN1C=C(C(=O)[O-])C2=CC=CC=C21	REAL300004445735	1	48	0.0	-84.92	397.72	12.01	-72.91
CC1=[NH+]C=CN1CCCN(C)C(=O)C1CC2(CC2C(=O)[O-])C1	REAL300004445736	1	45	0.0	-68.80	360.33	10.22	-58.58
CC1=[NH+]C=CN1CCCN(C)C(=O)[C@H]1C[C@]1(C(=O)[O-])C(C)C	REAL300004445737	1	47	0.0	-67.38	369.32	10.76	-56.62
CC1=[NH+]C=CN1CCCN(C)C(=O)C1=CC(C(=O)[O-])=CC=C1C	REAL300004445738	1	44	0.0	-65.32	356.79	10.20	-55.12
CC1=[NH+]C=CN1CCCN(C)C(=O)C1=C(C(=O)[O-])SC=C1	REAL300004445739	1	38	0.0	-65.17	326.99	9.52	-55.65
CC1=[NH+]C=CN1CCCN(C)C(=O)C1=CN=CC(C(=O)[O-])=C1C	REAL300004445740	1	43	0.0	-63.79	346.78	8.28	-55.51
CC1=[NH+]C=CN1CCCN(C)C(=O)C1=CC=C(C(=O)[O-])C=C1C	REAL300004445741	1	44	0.0	-68.27	356.90	10.21	-58.06
CC1=[NH+]C=CN1CCCN(C)C(=O)C1=CC=C(C(=O)[O-])C=C1Cl	REAL300004445742	1	41	0.0	-66.30	348.67	10.02	-56.28
CC1=[NH+]C=CN1CCCN(C)C(=O)C1CC2(CC(C(=O)[O-])C2)C1	REAL300004445743	1	48	0.0	-70.82	379.26	10.70	-60.12
COC1=CC(C(=O)[O-])=NC(C(=O)N(C)CCCN2C=C[NH+]=C2C)=C1	REAL300004445744	1	44	0.0	-57.33	364.42	8.10	-49.23
CC1=[NH+]C=CN1CCCN(C)C(=O)C1=CC=C(C(=O)[O-])N1C	REAL300004445745	1	42	0.0	-71.09	336.94	8.78	-62.31
CC1=[NH+]C=CN1CCCN(C)C(=O)C1=CC=C(CCC(=O)[O-])C=C1	REAL300004445746	1	47	0.0	-66.60	379.37	11.10	-55.50
CC1=NNC(C(=O)N(C)CCCN2C=C[NH+]=C2C)=C1C(=O)[O-]	REAL300004445747	1	41	0.0	-63.17	341.91	6.47	-56.70
CC1=[NH+]C=CN1CCCN(C)C(=O)C1=NNC(C)=C1C(=O)[O-]	REAL300004445747	1	41	0.0	-73.21	335.46	8.10	-65.11
CC1=[NH+]C=CN1CCCN(C)C(=O)C1CC2(C1)C(C(=O)[O-])C2(F)F	REAL300004445748	1	45	0.0	-67.18	371.92	10.34	-56.84
CC1=[NH+]C=CN1CCCN(C)C(=O)C1=CSC(C(=O)[O-])=N1	REAL300004445749	1	37	0.0	-57.95	327.01	7.60	-50.35
CC1=[NH+]C=CN1CCCN(C)C(=O)C1=C(C)SC(C(=O)[O-])=C1	REAL300004445750	1	41	0.0	-62.93	348.24	9.41	-53.52
CC1=[NH+]C=CN1CCCN(C)C(=O)C1=CC2=C(SC(C(=O)[O-])=C2)S1	REAL300004445751	1	41	0.0	-71.61	364.76	9.99	-61.62
COC1=CC(C(=O)[O-])=C(Cl)C(C(=O)N(C)CCCN2C=C[NH+]=C2C)=C1	REAL300004445752	1	45	0.0	-68.13	373.90	9.20	-58.93
CC1=[NH+]C=CN1CCCN(C)C(=O)C1=C(F)C=CC(C(=O)[O-])=C1C	REAL300004445753	1	44	0.0	-60.86	363.87	10.16	-50.70
CC1=[NH+]C=CN1CCCN(C)C(=O)C1=CC2=C(C(=O)[O-])C=CC=C2S1	REAL300004445754	1	44	0.0	-76.85	370.10	10.71	-66.14
CC1=[NH+]C=CN1CCCN(C)C(=O)CCC1=CC=CN=C1C(=O)[O-]	REAL300004445755	1	46	0.0	-74.00	372.83	9.38	-64.62
CC1=[NH+]C=CN1CCCN(C)C(=O)C12CC(C(=O)[O-])(C1)CO2	REAL300004445756	1	43	0.0	-64.51	347.38	7.80	-56.71
CC1=[NH+]C=CN1CCCN(C)C(=O)/C=C/C1=CC=C(C(=O)[O-])C=C1	REAL300004445757	1	45	0.0	-71.06	373.39	11.10	-59.96
CC1=[NH+]C=CN1CCCN(C)C(=O)C1(C(=O)[O-])CC2(CCC2)C1	REAL300004445758	1	48	0.0	-55.78	363.61	10.17	-45.61
CC1=[NH+]C=CN1CCCN(C)C(=O)C1=C(C(=O)[O-])C=NN1C	REAL300004445759	1	41	0.0	-68.55	346.69	7.31	-61.24
CC1=[NH+]C=CN1CCCN(C)C(=O)C1=CC2=C(N1)C(C(=O)[O-])=CS2	REAL300004445760	1	42	0.0	-64.04	360.32	9.18	-54.86
CC1=[NH+]C=CN1CCCN(C)C(=O)C1=CC2=C(C=C(C(=O)[O-])S2)N1	REAL300004445761	1	42	0.0	-71.85	360.18	9.31	-62.54
CC1=[NH+]C=CN1CCCN(C)C(=O)C1=CC2=C(N1)C(C(=O)[O-])=CO2	REAL300004445762	1	42	0.0	-64.54	351.32	8.32	-56.22
CC1=[NH+]C=CN1CCCN(C)C(=O)C1=CC=CC(C(=O)[O-])=C1C	REAL300004445763	1	44	0.0	-70.95	351.71	10.05	-60.90
CC1=[NH+]C=CN1CCCN(C)C(=O)C=CC1=CC=C(C(=O)[O-])N=C1	REAL300004445764	1	44	0.0	-74.58	369.17	9.32	-65.26
CC1=[NH+]C=CN1CCCN(C)C(=O)C1=CC(C(=O)[O-])=CS1	REAL300004445765	1	38	0.0	-79.08	327.64	8.43	-70.65
CC1=[NH+]C=CN1CCCN(C)C(=O)[C@@H]1[C@H]2CC[C@H](O2)[C@@H]1C(=O)[O-]	REAL300004445766	1	46	0.0	-60.49	357.08	8.31	-52.18
CC1=[NH+]C=CN1CCCN(C)C(=O)C1=CC=CC2=C(C(=O)[O-])C=CC=C12	REAL300004445767	1	47	0.0	-72.94	377.21	11.62	-61.32
CC1=[NH+]C=CN1CCCN(C)C(=O)[C@@]1(C(C)C)C[C@H]1C(=O)[O-]	REAL300004445768	1	47	0.0	-53.24	362.40	9.52	-43.72
CC1=[NH+]C=CN1CCCN(C)C(=O)CC1=CC=C(C(=O)[O-])C=C1C	REAL300004445769	1	47	0.0	-79.38	381.09	11.06	-68.32
CC1=[NH+]C=CN1CCCN(C)C(=O)CC1=CC(C(=O)[O-])=CS1	REAL300004445770	1	41	0.0	-77.49	355.92	9.73	-67.76
CC1=[NH+]C=CN1CCCN(C)C(=O)CC1=CC=C(C(=O)[O-])C(F)=C1	REAL300004445771	1	44	0.0	-81.15	368.92	10.63	-70.52
CC1=[NH+]C=CN1CCCN(C)C(=O)C1=C2CCCCC2=C(C(=O)[O-])S1	REAL300004445772	1	48	0.0	-68.87	383.65	10.94	-57.93
CC1=[NH+]C=CN1CCCN(C)C(=O)C12CCC(C(=O)[O-])(CC1)CC2	REAL300004445773	1	51	0.0	-71.40	374.08	10.27	-61.13
CC1=CC=CC=C1C(CC(F)(F)F)NC(=O)C[N@@H+]1CCCC(C(=O)[O-])C1	REAL300004445841	0	49	0.0	-47.52	381.97	10.41	-37.11
CC1=CC=CC=C1C(CC(F)(F)F)NC(=O)C[N@H+]1CCCC(C(=O)[O-])C1	REAL300004445841	1	49	0.0	-48.27	368.09	9.69	-38.58
CC1=NC(C2=CC=C(NC(=O)C[N@@H+]3CCCC(C(=O)[O-])C3)C=C2Cl)=NN1	REAL300004445954	1	46	0.0	-58.43	379.60	8.88	-49.55
CC1=NC(C2=CC=C(NC(=O)C[N@H+]3CCCC(C(=O)[O-])C3)C=C2Cl)=NN1	REAL300004445954	1	46	0.0	-58.44	373.82	8.93	-49.51
O=C([O-])C1=CC=C(C(=O)NCC2=CC=CC=C2C[N@H+]2CCCC2CO)C=C1	REAL300004446000	0	51	0.0	-66.69	399.98	7.92	-58.77
O=C([O-])C1=CC=C(C(=O)NCC2=CC=CC=C2C[N@@H+]2CCCC2CO)C=C1	REAL300004446000	1	51	0.0	-63.35	389.46	8.45	-54.90
O=C([O-])COC1=CC=CC(C(=O)NCC2=CC=CC=C2C[N@H+]2CCCC2CO)=C1	REAL300004446001	0	55	0.0	-71.32	430.34	8.11	-63.21
O=C([O-])COC1=CC=CC(C(=O)NCC2=CC=CC=C2C[N@@H+]2CCCC2CO)=C1	REAL300004446001	1	55	0.0	-72.15	420.53	8.72	-63.43
O=C([O-])C1=CC=CC(C(=O)NCC2=CC=CC=C2C[N@H+]2CCCC2CO)=C1	REAL300004446002	0	51	0.0	-73.91	399.99	7.92	-65.99
O=C([O-])C1=CC=CC(C(=O)NCC2=CC=CC=C2C[N@@H+]2CCCC2CO)=C1	REAL300004446002	1	51	0.0	-71.89	386.24	8.19	-63.70
O=C([O-])C1=CC=C(C(=O)NCC2=CC=CC=C2C[N@H+]2CCCC2CO)S1	REAL300004446003	0	48	0.0	-58.72	387.30	7.10	-51.62
O=C([O-])C1=CC=C(C(=O)NCC2=CC=CC=C2C[N@@H+]2CCCC2CO)S1	REAL300004446003	1	48	0.0	-58.50	380.53	7.37	-51.13
O=C([O-])C1=CC=CC(C(=O)NCC2=CC=CC=C2C[N@H+]2CCCC2CO)=N1	REAL300004446004	0	50	0.0	-54.31	391.08	6.22	-48.09
O=C([O-])C1=CC=CC(C(=O)NCC2=CC=CC=C2C[N@@H+]2CCCC2CO)=N1	REAL300004446004	1	50	0.0	-53.75	384.36	6.48	-47.27
O=C([O-])C1=CC=C(CCC(=O)NCC2=CC=CC=C2C[N@H+]2CCCC2CO)C=C1	REAL300004446005	0	57	0.0	-73.64	446.05	9.41	-64.23
O=C([O-])C1=CC=C(CCC(=O)NCC2=CC=CC=C2C[N@@H+]2CCCC2CO)C=C1	REAL300004446005	1	57	0.0	-72.52	435.59	9.94	-62.58
O=C([O-])C1=CC(C(=O)NCC2=CC=CC=C2C[N@H+]2CCCC2CO)=CC=N1	REAL300004446006	0	50	0.0	-74.49	389.09	6.18	-68.31
O=C([O-])C1=CC(C(=O)NCC2=CC=CC=C2C[N@@H+]2CCCC2CO)=CC=N1	REAL300004446006	1	50	0.0	-74.56	382.32	6.44	-68.12
O=C([O-])C1=CC=C(C=CC(=O)NCC2=CC=CC=C2C[N@H+]2CCCC2CO)C=C1	REAL300004446007	0	55	0.0	-72.16	434.50	9.10	-63.06
O=C([O-])C1=CC=C(C=CC(=O)NCC2=CC=CC=C2C[N@@H+]2CCCC2CO)C=C1	REAL300004446007	1	55	0.0	-71.21	423.99	9.63	-61.58
O=C([O-])C1=CC=C(C(=O)NCC2=CC=CC=C2C[N@H+]2CCCC2CO)O1	REAL300004446008	0	48	0.0	-54.43	379.40	6.34	-48.09
O=C([O-])C1=CC=C(C(=O)NCC2=CC=CC=C2C[N@@H+]2CCCC2CO)O1	REAL300004446008	1	48	0.0	-54.16	372.68	6.60	-47.56
O=C([O-])C1=CC=CC=C1CCC(=O)NCC1=CC=CC=C1C[N@H+]1CCCC1CO	REAL300004446009	0	57	0.0	-68.11	437.09	9.14	-58.97
O=C([O-])C1=CC=CC=C1CCC(=O)NCC1=CC=CC=C1C[N@@H+]1CCCC1CO	REAL300004446009	1	57	0.0	-45.94	427.10	9.80	-36.14
O=C([O-])C1=CC(CC(=O)NCC2=CC=CC=C2C[N@H+]2CCCC2CO)=CC=C1	REAL300004446010	0	54	0.0	-81.11	424.65	8.59	-72.52
O=C([O-])C1=CC(CC(=O)NCC2=CC=CC=C2C[N@@H+]2CCCC2CO)=CC=C1	REAL300004446010	1	54	0.0	-82.14	414.13	9.11	-73.03
O=C([O-])C1(C(=O)NCC2=CC=CC=C2C[N@H+]2CCCC2CO)CC1	REAL300004446011	0	48	0.0	-50.31	365.52	6.49	-43.82
O=C([O-])C1(C(=O)NCC2=CC=CC=C2C[N@@H+]2CCCC2CO)CC1	REAL300004446011	1	48	0.0	-29.02	356.74	7.15	-21.87
O=C([O-])C1(C(=O)NCC2=CC=CC=C2C[N@H+]2CCCC2CO)CC1	REAL300004446012	0	48	0.0	-50.31	365.52	6.49	-43.82
O=C([O-])C1(C(=O)NCC2=CC=CC=C2C[N@@H+]2CCCC2CO)CC1	REAL300004446012	1	48	0.0	-29.02	356.74	7.15	-21.87
O=C([O-])C1CCCC(C(=O)NCC2=CC=CC=C2C[N@H+]2CCCC2CO)C1	REAL300004446013	0	57	0.0	-72.30	409.77	7.93	-64.37
O=C([O-])C1CCCC(C(=O)NCC2=CC=CC=C2C[N@@H+]2CCCC2CO)C1	REAL300004446013	1	57	0.0	-74.31	408.52	8.50	-65.81
O=C([O-])C1=CC=C(C(=O)NCC2=CC=CC=C2C[N@H+]2CCCC2CO)C=N1	REAL300004446014	0	50	0.0	-65.45	388.88	6.17	-59.28
O=C([O-])C1=CC=C(C(=O)NCC2=CC=CC=C2C[N@@H+]2CCCC2CO)C=N1	REAL300004446014	1	50	0.0	-62.52	385.35	6.66	-55.86
O=C([O-])C1=CC=C(C(=O)NCC2=CC=CC=C2C[N@H+]2CCCC2CO)N=C1	REAL300004446015	0	50	0.0	-56.34	390.41	6.21	-50.13
O=C([O-])C1=CC=C(C(=O)NCC2=CC=CC=C2C[N@@H+]2CCCC2CO)N=C1	REAL300004446015	1	50	0.0	-56.04	383.64	6.48	-49.56
CC(C)(CC(=O)[O-])CC(=O)NCC1=CC=CC=C1C[N@@H+]1CCCC1CO	REAL300004446016	0	56	0.0	-64.61	398.68	7.88	-56.73
CC(C)(CC(=O)[O-])CC(=O)NCC1=CC=CC=C1C[N@H+]1CCCC1CO	REAL300004446016	1	56	0.0	-65.34	409.14	7.35	-57.99
O=C([O-])C1=CC=C(C(=O)NCC2=CC=CC=C2C[N@H+]2CCCC2CO)C(F)=C1	REAL300004446017	0	51	0.0	-65.39	403.84	7.90	-57.49
O=C([O-])C1=CC=C(C(=O)NCC2=CC=CC=C2C[N@@H+]2CCCC2CO)C(F)=C1	REAL300004446017	1	51	0.0	-64.39	390.76	8.28	-56.11
O=C([O-])C1=CN=C(C(=O)NCC2=CC=CC=C2C[N@H+]2CCCC2CO)C=N1	REAL300004446018	0	49	0.0	-58.74	385.99	4.35	-54.39
O=C([O-])C1=CN=C(C(=O)NCC2=CC=CC=C2C[N@@H+]2CCCC2CO)C=N1	REAL300004446018	1	49	0.0	-54.92	382.62	4.86	-50.06
O=C(NCC1=CC=CC=C1C[N@H+]1CCCC1CO)[C@H]1CC[C@H](C(=O)[O-])CC1	REAL300004446019	0	57	0.0	-66.11	424.07	8.03	-58.08
O=C(NCC1=CC=CC=C1C[N@@H+]1CCCC1CO)[C@H]1CC[C@H](C(=O)[O-])CC1	REAL300004446019	1	57	0.0	-68.65	423.50	8.06	-60.59
O=C([O-])C1CCC(C(=O)NCC2=CC=CC=C2C[N@H+]2CCCC2CO)CC1	REAL300004446020	0	57	0.0	-67.08	426.11	8.16	-58.92
O=C([O-])C1CCC(C(=O)NCC2=CC=CC=C2C[N@@H+]2CCCC2CO)CC1	REAL300004446020	1	57	0.0	-64.52	413.97	8.67	-55.85
O=C([O-])C1=CC=C(CC(=O)NCC2=CC=CC=C2C[N@H+]2CCCC2CO)C=C1	REAL300004446021	0	54	0.0	-78.86	424.65	8.60	-70.26
O=C([O-])C1=CC=C(CC(=O)NCC2=CC=CC=C2C[N@@H+]2CCCC2CO)C=C1	REAL300004446021	1	54	0.0	-80.85	414.12	9.12	-71.73
O=C([O-])C1=CN(CC(=O)NCC2=CC=CC=C2C[N@H+]2CCCC2CO)N=N1	REAL300004446022	0	50	0.0	-79.33	401.83	4.57	-74.76
O=C([O-])C1=CN(CC(=O)NCC2=CC=CC=C2C[N@@H+]2CCCC2CO)N=N1	REAL300004446022	1	50	0.0	-80.37	391.46	5.10	-75.27
CC1=NC(C(=O)NCC2=CC=CC=C2C[N@@H+]2CCCC2CO)=CC=C1C(=O)[O-]	REAL300004446023	0	53	0.0	-51.83	402.82	7.25	-44.58
CC1=NC(C(=O)NCC2=CC=CC=C2C[N@H+]2CCCC2CO)=CC=C1C(=O)[O-]	REAL300004446023	1	53	0.0	-55.90	406.43	6.70	-49.20
O=C([O-])C1=CC=C(C(=O)NCC2=CC=CC=C2C[N@H+]2CCCC2CO)C=C1	REAL300004446024	0	51	0.0	-66.69	399.98	7.92	-58.77
O=C([O-])C1=CC=C(C(=O)NCC2=CC=CC=C2C[N@@H+]2CCCC2CO)C=C1	REAL300004446024	1	51	0.0	-63.35	389.46	8.45	-54.90
O=C([O-])[C@@H]1CC[C@H](C(=O)NCC2=CC=CC=C2C[N@H+]2CCCC2CO)C1	REAL300004446025	0	54	0.0	-70.69	400.14	7.51	-63.18
O=C([O-])[C@@H]1CC[C@H](C(=O)NCC2=CC=CC=C2C[N@@H+]2CCCC2CO)C1	REAL300004446025	1	54	0.0	-70.32	394.44	7.66	-62.66
O=C([O-])CC1=CC=CC(C(=O)NCC2=CC=CC=C2C[N@H+]2CCCC2CO)=C1	REAL300004446026	0	54	0.0	-70.12	422.17	8.68	-61.44
O=C([O-])CC1=CC=CC(C(=O)NCC2=CC=CC=C2C[N@@H+]2CCCC2CO)=C1	REAL300004446026	1	54	0.0	-67.71	408.42	8.96	-58.75
O=C([O-])CC1=C(C(=O)NCC2=CC=CC=C2C[N@H+]2CCCC2CO)C=CO1	REAL300004446027	0	51	0.0	-59.24	395.42	6.85	-52.39
O=C([O-])CC1=C(C(=O)NCC2=CC=CC=C2C[N@@H+]2CCCC2CO)C=CO1	REAL300004446027	1	51	0.0	-60.16	391.98	7.37	-52.79
CC1=COC(CC(=O)[O-])=C1C(=O)NCC1=CC=CC=C1C[N@@H+]1CCCC1CO	REAL300004446028	0	54	0.0	-68.16	415.56	7.74	-60.42
CC1=COC(CC(=O)[O-])=C1C(=O)NCC1=CC=CC=C1C[N@H+]1CCCC1CO	REAL300004446028	1	54	0.0	-69.19	422.31	7.48	-61.71
O=C([O-])C1=CC=NC(C(=O)NCC2=CC=CC=C2C[N@H+]2CCCC2CO)=C1	REAL300004446029	0	50	0.0	-61.41	390.60	6.23	-55.18
O=C([O-])C1=CC=NC(C(=O)NCC2=CC=CC=C2C[N@@H+]2CCCC2CO)=C1	REAL300004446029	1	50	0.0	-61.22	383.84	6.49	-54.73
O=C([O-])C12CC(C(=O)NCC3=CC=CC=C3C[N@H+]3CCCC3CO)(C1)C2	REAL300004446030	0	52	0.0	-64.79	403.40	7.49	-57.30
O=C([O-])C12CC(C(=O)NCC3=CC=CC=C3C[N@@H+]3CCCC3CO)(C1)C2	REAL300004446030	1	52	0.0	-66.51	402.72	7.14	-59.37
O=C([O-])C1(C(=O)NCC2=CC=CC=C2C[N@H+]2CCCC2CO)CCC1	REAL300004446031	0	51	0.0	-53.29	379.80	6.93	-46.36
O=C([O-])C1(C(=O)NCC2=CC=CC=C2C[N@@H+]2CCCC2CO)CCC1	REAL300004446031	1	51	0.0	-47.94	373.55	7.47	-40.47
CC(C)(C(=O)[O-])C(=O)NCC1=CC=CC=C1C[N@@H+]1CCCC1CO	REAL300004446032	0	50	0.0	-63.15	366.95	7.69	-55.46
CC(C)(C(=O)[O-])C(=O)NCC1=CC=CC=C1C[N@H+]1CCCC1CO	REAL300004446032	1	50	0.0	-65.79	379.74	7.18	-58.61
O=C([O-])C1CCC(CC(=O)NCC2=CC=CC=C2C[N@H+]2CCCC2CO)CC1	REAL300004446033	0	60	0.0	-73.43	444.78	8.85	-64.58
O=C([O-])C1CCC(CC(=O)NCC2=CC=CC=C2C[N@@H+]2CCCC2CO)CC1	REAL300004446033	1	60	0.0	-53.16	427.28	9.15	-44.01
O=C([O-])C12CCC(C(=O)NCC3=CC=CC=C3C[N@H+]3CCCC3CO)(CC1)C2	REAL300004446034	0	58	0.0	-72.34	426.89	8.32	-64.02
O=C([O-])C12CCC(C(=O)NCC3=CC=CC=C3C[N@@H+]3CCCC3CO)(CC1)C2	REAL300004446034	1	58	0.0	-71.91	420.74	8.33	-63.58
CC(C)(CC(=O)[O-])CC(=O)NCC1=CC=CC=C1C[N@@H+]1CCCC1CO	REAL300004446035	0	56	0.0	-64.61	398.68	7.88	-56.73
CC(C)(CC(=O)[O-])CC(=O)NCC1=CC=CC=C1C[N@H+]1CCCC1CO	REAL300004446035	1	56	0.0	-65.34	409.14	7.35	-57.99
O=C([O-])CCCC(=O)NCC1=CC=CC=C1C[N@H+]1CCCC1CO	REAL300004446036	0	50	0.0	-67.64	386.79	6.53	-61.11
O=C([O-])CCCC(=O)NCC1=CC=CC=C1C[N@@H+]1CCCC1CO	REAL300004446036	1	50	0.0	-66.93	376.33	7.05	-59.88
CC(CC(=O)[O-])CC(=O)NCC1=CC=CC=C1C[N@@H+]1CCCC1CO	REAL300004446037	0	53	0.0	-65.47	388.92	7.51	-57.96
CC(CC(=O)[O-])CC(=O)NCC1=CC=CC=C1C[N@H+]1CCCC1CO	REAL300004446037	1	53	0.0	-67.70	399.39	6.97	-60.73
O=C([O-])C1=CC(C(=O)NCC2=CC=CC=C2C[N@H+]2CCCC2CO)=NO1	REAL300004446038	0	47	0.0	-53.75	373.87	5.51	-48.24
O=C([O-])C1=CC(C(=O)NCC2=CC=CC=C2C[N@@H+]2CCCC2CO)=NO1	REAL300004446038	1	47	0.0	-50.16	370.39	6.02	-44.14
O=C([O-])C1(C(=O)NCC2=CC=CC=C2C[N@H+]2CCCC2CO)CCCC1	REAL300004446039	0	54	0.0	-40.20	401.21	7.60	-32.60
O=C([O-])C1(C(=O)NCC2=CC=CC=C2C[N@@H+]2CCCC2CO)CCCC1	REAL300004446039	1	54	0.0	-52.12	387.79	7.90	-44.22
CC1=C(C(=O)NCC2=CC=CC=C2C[N@@H+]2CCCC2CO)C=C(C(=O)[O-])O1	REAL300004446040	0	51	0.0	-53.76	394.37	7.63	-46.13
CC1=C(C(=O)NCC2=CC=CC=C2C[N@H+]2CCCC2CO)C=C(C(=O)[O-])O1	REAL300004446040	1	51	0.0	-58.78	396.09	7.10	-51.68
CC1=C(C(=O)[O-])OC(C(=O)NCC2=CC=CC=C2C[N@@H+]2CCCC2CO)=C1	REAL300004446041	0	51	0.0	-48.49	393.98	7.43	-41.06
CC1=C(C(=O)[O-])OC(C(=O)NCC2=CC=CC=C2C[N@H+]2CCCC2CO)=C1	REAL300004446041	1	51	0.0	-54.67	397.36	6.91	-47.76
O=C([O-])C1=CN(CC(=O)NCC2=CC=CC=C2C[N@H+]2CCCC2CO)N=C1	REAL300004446042	0	51	0.0	-74.82	406.70	6.07	-68.75
O=C([O-])C1=CN(CC(=O)NCC2=CC=CC=C2C[N@@H+]2CCCC2CO)N=C1	REAL300004446042	1	51	0.0	-75.74	396.18	6.59	-69.15
O=C([O-])C=CC1=CC=C(C(=O)NCC2=CC=CC=C2C[N@H+]2CCCC2CO)O1	REAL300004446043	0	52	0.0	-59.47	412.56	7.52	-51.95
O=C([O-])C=CC1=CC=C(C(=O)NCC2=CC=CC=C2C[N@@H+]2CCCC2CO)O1	REAL300004446043	1	52	0.0	-58.32	405.64	7.65	-50.67
O=C([O-])C1(C(=O)NCC2=CC=CC=C2C[N@H+]2CCCC2CO)CC2(CCC2)C1	REAL300004446044	0	58	0.0	-38.24	429.67	8.60	-29.64
O=C([O-])C1(C(=O)NCC2=CC=CC=C2C[N@@H+]2CCCC2CO)CC2(CCC2)C1	REAL300004446044	1	58	0.0	-55.71	429.93	8.55	-47.16
O=C([O-])COC1=CC=C(C(=O)NCC2=CC=CC=C2C[N@H+]2CCCC2CO)C=C1	REAL300004446045	0	55	0.0	-66.98	430.99	8.20	-58.78
O=C([O-])COC1=CC=C(C(=O)NCC2=CC=CC=C2C[N@@H+]2CCCC2CO)C=C1	REAL300004446045	1	55	0.0	-64.86	420.46	8.73	-56.13
O=C([O-])CSCCC(=O)NCC1=CC=CC=C1C[N@H+]1CCCC1CO	REAL300004446046	0	51	0.0	-64.91	409.82	7.11	-57.80
O=C([O-])CSCCC(=O)NCC1=CC=CC=C1C[N@@H+]1CCCC1CO	REAL300004446046	1	51	0.0	-61.97	399.38	7.76	-54.21
O=C([O-])C1=CC=C(C(=O)NCC2=CC=CC=C2C[N@H+]2CCCC2CO)N=C1	REAL300004446047	0	50	0.0	-56.34	390.41	6.21	-50.13
O=C([O-])C1=CC=C(C(=O)NCC2=CC=CC=C2C[N@@H+]2CCCC2CO)N=C1	REAL300004446047	1	50	0.0	-56.04	383.64	6.48	-49.56
O=C([O-])COCC(=O)NCC1=CC=CC=C1C[N@H+]1CCCC1CO	REAL300004446048	0	48	0.0	-69.10	378.92	5.78	-63.32
O=C([O-])COCC(=O)NCC1=CC=CC=C1C[N@@H+]1CCCC1CO	REAL300004446048	1	48	0.0	-68.22	368.45	6.31	-61.91
CN1N=C(C(=O)[O-])C=C1C(=O)NCC1=CC=CC=C1C[N@@H+]1CCCC1CO	REAL300004446049	0	51	0.0	-64.35	388.25	5.88	-58.47
CN1N=C(C(=O)[O-])C=C1C(=O)NCC1=CC=CC=C1C[N@H+]1CCCC1CO	REAL300004446049	1	51	0.0	-64.29	395.07	5.61	-58.68
C[C@@H]1C[C@H](C(=O)NCC2=CC=CC=C2C[N@@H+]2CCCC2CO)O[C@H]1C(=O)[O-]	REAL300004446050	0	55	0.0	-70.36	419.39	7.31	-63.05
C[C@@H]1C[C@H](C(=O)NCC2=CC=CC=C2C[N@H+]2CCCC2CO)O[C@H]1C(=O)[O-]	REAL300004446050	1	55	0.0	-68.21	423.66	7.57	-60.64
CC(C)(CCC(=O)[O-])C(=O)NCC1=CC=CC=C1C[N@@H+]1CCCC1CO	REAL300004446051	0	56	0.0	-68.49	405.16	7.98	-60.51
CC(C)(CCC(=O)[O-])C(=O)NCC1=CC=CC=C1C[N@H+]1CCCC1CO	REAL300004446051	1	56	0.0	-68.58	417.31	7.37	-61.21
O=C([O-])CC1=CC=C(C(=O)NCC2=CC=CC=C2C[N@H+]2CCCC2CO)C=C1	REAL300004446052	0	54	0.0	-61.12	422.16	8.69	-52.43
O=C([O-])CC1=CC=C(C(=O)NCC2=CC=CC=C2C[N@@H+]2CCCC2CO)C=C1	REAL300004446052	1	54	0.0	-57.94	411.65	9.22	-48.72
O=C([O-])C=CC1=CC=C(C(=O)NCC2=CC=CC=C2C[N@H+]2CCCC2CO)C=C1	REAL300004446053	0	55	0.0	-69.13	432.06	9.20	-59.93
O=C([O-])C=CC1=CC=C(C(=O)NCC2=CC=CC=C2C[N@@H+]2CCCC2CO)C=C1	REAL300004446053	1	55	0.0	-66.89	421.54	9.73	-57.16
O=C([O-])C1=COC(C=CC(=O)NCC2=CC=CC=C2C[N@H+]2CCCC2CO)=C1	REAL300004446054	0	52	0.0	-67.85	419.05	7.36	-60.49
O=C([O-])C1=COC(C=CC(=O)NCC2=CC=CC=C2C[N@@H+]2CCCC2CO)=C1	REAL300004446054	1	52	0.0	-66.45	408.53	7.88	-58.57
O=C([O-])CCC1=CC=CC=C1C(=O)NCC1=CC=CC=C1C[N@H+]1CCCC1CO	REAL300004446055	0	57	0.0	-67.19	428.28	9.47	-57.72
O=C([O-])CCC1=CC=CC=C1C(=O)NCC1=CC=CC=C1C[N@@H+]1CCCC1CO	REAL300004446055	1	57	0.0	-67.55	421.05	9.74	-57.81
O=C([O-])C1=CC=C(C=CC(=O)NCC2=CC=CC=C2C[N@H+]2CCCC2CO)O1	REAL300004446056	0	52	0.0	-64.09	420.59	7.72	-56.37
O=C([O-])C1=CC=C(C=CC(=O)NCC2=CC=CC=C2C[N@@H+]2CCCC2CO)O1	REAL300004446056	1	52	0.0	-59.65	410.07	8.25	-51.40
O=C([O-])[C@@H]1CC[C@H](C(=O)NCC2=CC=CC=C2C[N@H+]2CCCC2CO)C1	REAL300004446057	0	54	0.0	-70.69	400.14	7.51	-63.18
O=C([O-])[C@@H]1CC[C@H](C(=O)NCC2=CC=CC=C2C[N@@H+]2CCCC2CO)C1	REAL300004446057	1	54	0.0	-70.32	394.44	7.66	-62.66
CC1=CC=C(C(=O)NCC2=CC=CC=C2C[N@@H+]2CCCC2CO)C=C1C(=O)[O-]	REAL300004446058	0	54	0.0	-72.49	404.77	8.80	-63.69
CC1=CC=C(C(=O)NCC2=CC=CC=C2C[N@H+]2CCCC2CO)C=C1C(=O)[O-]	REAL300004446058	1	54	0.0	-72.66	412.49	8.56	-64.10
O=C([O-])C1=CN=CC(C(=O)NCC2=CC=CC=C2C[N@H+]2CCCC2CO)=C1	REAL300004446059	0	50	0.0	-64.90	388.16	6.16	-58.74
O=C([O-])C1=CN=CC(C(=O)NCC2=CC=CC=C2C[N@@H+]2CCCC2CO)=C1	REAL300004446059	1	50	0.0	-64.83	384.63	6.65	-58.18
CC1=NC=C(C(=O)[O-])C=C1C(=O)NCC1=CC=CC=C1C[N@@H+]1CCCC1CO	REAL300004446060	0	53	0.0	-53.29	397.63	7.14	-46.15
CC1=NC=C(C(=O)[O-])C=C1C(=O)NCC1=CC=CC=C1C[N@H+]1CCCC1CO	REAL300004446060	1	53	0.0	-53.71	410.74	6.69	-47.02
O=C([O-])C1=NN(CC(=O)NCC2=CC=CC=C2C[N@H+]2CCCC2CO)C=C1	REAL300004446061	0	51	0.0	-88.70	406.08	6.09	-82.61
O=C([O-])C1=NN(CC(=O)NCC2=CC=CC=C2C[N@@H+]2CCCC2CO)C=C1	REAL300004446061	1	51	0.0	-91.17	395.55	6.61	-84.56
O=C([O-])[C@@H]1CC[C@@H]1C(=O)NCC1=CC=CC=C1C[N@H+]1CCCC1CO	REAL300004446062	0	51	0.0	-37.67	386.50	6.67	-31.00
O=C([O-])[C@@H]1CC[C@@H]1C(=O)NCC1=CC=CC=C1C[N@@H+]1CCCC1CO	REAL300004446062	1	51	0.0	-51.81	373.70	7.41	-44.40
O=C([O-])CC[C@@H]1CC[C@H](C(=O)NCC2=CC=CC=C2C[N@H+]2CCCC2CO)O1	REAL300004446063	0	58	0.0	-72.88	442.84	7.75	-65.13
O=C([O-])CC[C@@H]1CC[C@H](C(=O)NCC2=CC=CC=C2C[N@@H+]2CCCC2CO)O1	REAL300004446063	1	58	0.0	-71.15	429.75	8.01	-63.14
O=C([O-])[C@@H]1CO[C@H](CCC(=O)NCC2=CC=CC=C2C[N@H+]2CCCC2CO)C1	REAL300004446064	0	58	0.0	-70.93	438.52	6.25	-64.68
O=C([O-])[C@@H]1CO[C@H](CCC(=O)NCC2=CC=CC=C2C[N@@H+]2CCCC2CO)C1	REAL300004446064	1	58	0.0	-65.77	428.37	6.87	-58.90
O=C([O-])[C@@H]1CC[C@@H]1C(=O)NCC1=CC=CC=C1C[N@H+]1CCCC1CO	REAL300004446065	0	51	0.0	-37.67	386.50	6.67	-31.00
O=C([O-])[C@@H]1CC[C@@H]1C(=O)NCC1=CC=CC=C1C[N@@H+]1CCCC1CO	REAL300004446065	1	51	0.0	-51.81	373.70	7.41	-44.40
O=C([O-])[C@@H]1C[C@@H]1C(=O)NCC1=CC=CC=C1C[N@H+]1CCCC1CO	REAL300004446066	0	48	0.0	-73.85	370.64	5.93	-67.92
O=C([O-])[C@@H]1C[C@@H]1C(=O)NCC1=CC=CC=C1C[N@@H+]1CCCC1CO	REAL300004446066	1	48	0.0	-68.41	363.80	7.08	-61.33
CC1=C(C(=O)NCC2=CC=CC=C2C[N@@H+]2CCCC2CO)OC(C(=O)[O-])=C1	REAL300004446067	0	51	0.0	-54.31	390.57	7.15	-47.16
CC1=C(C(=O)NCC2=CC=CC=C2C[N@H+]2CCCC2CO)OC(C(=O)[O-])=C1	REAL300004446067	1	51	0.0	-54.87	397.24	7.01	-47.86
O=C([O-])[C@H]1C2C=CC(CC2)[C@H]1C(=O)NCC1=CC=CC=C1C[N@H+]1CCCC1CO	REAL300004446068	0	59	0.0	-67.58	428.26	8.52	-59.06
O=C([O-])[C@H]1C2C=CC(CC2)[C@H]1C(=O)NCC1=CC=CC=C1C[N@@H+]1CCCC1CO	REAL300004446068	1	59	0.0	-57.55	415.20	10.19	-47.36
CCC(C(=O)[O-])C(=O)NCC1=CC=CC=C1C[N@@H+]1CCCC1CO	REAL300004446069	0	50	0.0	-49.83	374.24	6.88	-42.95
CCC(C(=O)[O-])C(=O)NCC1=CC=CC=C1C[N@H+]1CCCC1CO	REAL300004446069	1	50	0.0	-38.12	379.47	6.43	-31.69
CC(C)C(C(=O)[O-])C(=O)NCC1=CC=CC=C1C[N@@H+]1CCCC1CO	REAL300004446070	0	53	0.0	-32.34	386.79	7.30	-25.04
CC(C)C(C(=O)[O-])C(=O)NCC1=CC=CC=C1C[N@H+]1CCCC1CO	REAL300004446070	1	53	0.0	-56.32	400.85	6.92	-49.40
O=C([O-])[C@@H]1CCCC[C@@H]1C(=O)NCC1=CC=CC=C1C[N@H+]1CCCC1CO	REAL300004446071	0	57	0.0	-62.18	409.77	8.21	-53.97
O=C([O-])[C@@H]1CCCC[C@@H]1C(=O)NCC1=CC=CC=C1C[N@@H+]1CCCC1CO	REAL300004446071	1	57	0.0	-62.04	411.11	8.56	-53.48
O=C([O-])C1CCCN(CC(=O)NCC2=CC=CC=C2C[N@H+]2CCCC2CO)C1	REAL300004446072	1	59	0.0	-71.69	433.28	6.02	-65.67
O=C([O-])C1CCCN(CC(=O)NCC2=CC=CC=C2C[N@@H+]2CCCC2CO)C1	REAL300004446072	1	59	0.0	-71.06	426.78	6.29	-64.77
O=C([O-])[C@@H]1C[C@H]1C(=O)NCC1=CC=CC=C1C[N@H+]1CCCC1CO	REAL300004446073	0	48	0.0	-67.25	372.75	5.96	-61.29
O=C([O-])[C@@H]1C[C@H]1C(=O)NCC1=CC=CC=C1C[N@@H+]1CCCC1CO	REAL300004446073	1	48	0.0	-62.20	362.50	6.61	-55.59
O=C([O-])C1CC12CC(C(=O)NCC1=CC=CC=C1C[N@H+]1CCCC1CO)C2	REAL300004446074	0	55	0.0	-56.48	422.78	8.28	-48.20
O=C([O-])C1CC12CC(C(=O)NCC1=CC=CC=C1C[N@@H+]1CCCC1CO)C2	REAL300004446074	1	55	0.0	-73.22	408.93	8.66	-64.56
O=C(NCC1=CC=CC=C1C[N@H+]1CCCC1CO)[C@H]1C[C@@H](C(=O)[O-])C1	REAL300004446075	0	51	0.0	-61.45	391.40	6.81	-54.64
O=C(NCC1=CC=CC=C1C[N@@H+]1CCCC1CO)[C@H]1C[C@@H](C(=O)[O-])C1	REAL300004446075	1	51	0.0	-60.93	381.11	7.43	-53.50
CC(C)[C@@]1(C(=O)[O-])C[C@@H]1C(=O)NCC1=CC=CC=C1C[N@@H+]1CCCC1CO	REAL300004446076	0	57	0.0	-59.54	418.86	8.78	-50.76
CC(C)[C@@]1(C(=O)[O-])C[C@@H]1C(=O)NCC1=CC=CC=C1C[N@H+]1CCCC1CO	REAL300004446076	1	57	0.0	-72.08	436.06	9.09	-62.99
CC1=CC=C(C(=O)[O-])C=C1C(=O)NCC1=CC=CC=C1C[N@@H+]1CCCC1CO	REAL300004446077	0	54	0.0	-48.02	405.86	9.21	-38.81
CC1=CC=C(C(=O)[O-])C=C1C(=O)NCC1=CC=CC=C1C[N@H+]1CCCC1CO	REAL300004446077	1	54	0.0	-56.13	408.75	8.62	-47.51
CC1(C(=O)[O-])CC(C(=O)NCC2=CC=CC=C2C[N@@H+]2CCCC2CO)C1	REAL300004446078	0	54	0.0	-64.23	393.94	7.90	-56.33
CC1(C(=O)[O-])CC(C(=O)NCC2=CC=CC=C2C[N@H+]2CCCC2CO)C1	REAL300004446078	1	54	0.0	-63.67	411.37	7.37	-56.30
O=C([O-])C1=C(C(=O)NCC2=CC=CC=C2C[N@H+]2CCCC2CO)C=CS1	REAL300004446079	0	48	0.0	-69.45	387.11	7.75	-61.70
O=C([O-])C1=C(C(=O)NCC2=CC=CC=C2C[N@@H+]2CCCC2CO)C=CS1	REAL300004446079	1	48	0.0	-65.05	373.26	8.18	-56.87
O=C([O-])C1=NNC(C(=O)NCC2=CC=CC=C2C[N@H+]2CCCC2CO)=C1	REAL300004446080	0	48	0.0	-68.47	376.84	4.36	-64.11
O=C([O-])C1=NNC(C(=O)NCC2=CC=CC=C2C[N@@H+]2CCCC2CO)=C1	REAL300004446080	1	48	0.0	-68.28	370.20	4.49	-63.79
CC1=C(C(=O)[O-])C=NC=C1C(=O)NCC1=CC=CC=C1C[N@@H+]1CCCC1CO	REAL300004446081	0	53	0.0	-61.67	395.47	7.37	-54.30
CC1=C(C(=O)[O-])C=NC=C1C(=O)NCC1=CC=CC=C1C[N@H+]1CCCC1CO	REAL300004446081	1	53	0.0	-64.88	404.95	6.59	-58.29
CCCC(C(=O)[O-])C(=O)NCC1=CC=CC=C1C[N@@H+]1CCCC1CO	REAL300004446082	0	53	0.0	-48.31	389.62	7.91	-40.40
CCCC(C(=O)[O-])C(=O)NCC1=CC=CC=C1C[N@H+]1CCCC1CO	REAL300004446082	1	53	0.0	-42.11	406.27	7.13	-34.98
CC1=CC(C(=O)[O-])=CC=C1C(=O)NCC1=CC=CC=C1C[N@@H+]1CCCC1CO	REAL300004446083	0	54	0.0	-65.74	402.31	8.92	-56.82
CC1=CC(C(=O)[O-])=CC=C1C(=O)NCC1=CC=CC=C1C[N@H+]1CCCC1CO	REAL300004446083	1	54	0.0	-66.14	415.32	8.49	-57.65
O=C([O-])C1CC2(C1)CC(C(=O)NCC1=CC=CC=C1C[N@H+]1CCCC1CO)C2	REAL300004446084	0	58	0.0	-69.21	440.25	8.68	-60.53
O=C([O-])C1CC2(C1)CC(C(=O)NCC1=CC=CC=C1C[N@@H+]1CCCC1CO)C2	REAL300004446084	1	58	0.0	-65.75	427.37	8.81	-56.94
COC1=CC(C(=O)[O-])=NC(C(=O)NCC2=CC=CC=C2C[N@@H+]2CCCC2CO)=C1	REAL300004446085	0	54	0.0	-51.66	414.09	5.80	-45.86
COC1=CC(C(=O)[O-])=NC(C(=O)NCC2=CC=CC=C2C[N@H+]2CCCC2CO)=C1	REAL300004446085	1	54	0.0	-52.16	420.85	5.53	-46.63
CN1C(C(=O)[O-])=CC=C1C(=O)NCC1=CC=CC=C1C[N@@H+]1CCCC1CO	REAL300004446086	0	52	0.0	-63.81	388.91	7.42	-56.39
CN1C(C(=O)[O-])=CC=C1C(=O)NCC1=CC=CC=C1C[N@H+]1CCCC1CO	REAL300004446086	1	52	0.0	-64.43	395.76	7.15	-57.28
O=C([O-])C1(C(=O)NCC2=CC=CC=C2C[N@H+]2CCCC2CO)CC=CC1	REAL300004446087	0	52	0.0	-55.88	389.49	7.47	-48.41
O=C([O-])C1(C(=O)NCC2=CC=CC=C2C[N@@H+]2CCCC2CO)CC=CC1	REAL300004446087	1	52	0.0	-50.99	380.39	8.05	-42.94
O=C([O-])CCC1=CC=C(C(=O)NCC2=CC=CC=C2C[N@H+]2CCCC2CO)C=C1	REAL300004446088	0	57	0.0	-65.87	443.56	9.50	-56.37
O=C([O-])CCC1=CC=C(C(=O)NCC2=CC=CC=C2C[N@@H+]2CCCC2CO)C=C1	REAL300004446088	1	57	0.0	-64.07	433.05	10.02	-54.05
CC1=NNC(C(=O)NCC2=CC=CC=C2C[N@@H+]2CCCC2CO)=C1C(=O)[O-]	REAL300004446089	0	51	0.0	-63.41	381.77	6.04	-57.37
CC1=NNC(C(=O)NCC2=CC=CC=C2C[N@H+]2CCCC2CO)=C1C(=O)[O-]	REAL300004446089	1	51	0.0	-63.35	388.50	5.77	-57.58
O=C([O-])CC1(CC(=O)NCC2=CC=CC=C2C[N@H+]2CCCC2CO)CC1	REAL300004446090	0	54	0.0	-62.65	404.12	7.64	-55.01
O=C([O-])CC1(CC(=O)NCC2=CC=CC=C2C[N@@H+]2CCCC2CO)CC1	REAL300004446090	1	54	0.0	-62.57	397.80	7.76	-54.81
O=C([O-])C1=NC(C(=O)NCC2=CC=CC=C2C[N@H+]2CCCC2CO)=CS1	REAL300004446091	0	47	0.0	-51.61	382.67	5.08	-46.53
O=C([O-])C1=NC(C(=O)NCC2=CC=CC=C2C[N@@H+]2CCCC2CO)=CS1	REAL300004446091	1	47	0.0	-44.39	379.19	5.60	-38.79
COC(C(=O)[O-])C(=O)NCC1=CC=CC=C1C[N@@H+]1CCCC1CO	REAL300004446092	0	48	0.0	-34.21	361.89	6.21	-28.00
COC(C(=O)[O-])C(=O)NCC1=CC=CC=C1C[N@H+]1CCCC1CO	REAL300004446092	1	48	0.0	-57.61	376.02	5.63	-51.98
C[C@]1(C(=O)NCC2=CC=CC=C2C[N@@H+]2CCCC2CO)C[C@H]1C(=O)[O-]	REAL300004446093	0	51	0.0	-72.78	380.03	6.85	-65.93
C[C@]1(C(=O)NCC2=CC=CC=C2C[N@H+]2CCCC2CO)C[C@H]1C(=O)[O-]	REAL300004446093	1	51	0.0	-72.62	395.17	6.86	-65.76
CC1=C(C(=O)NCC2=CC=CC=C2C[N@@H+]2CCCC2CO)C=C(C(=O)[O-])S1	REAL300004446094	0	51	0.0	-55.61	395.60	7.92	-47.69
CC1=C(C(=O)NCC2=CC=CC=C2C[N@H+]2CCCC2CO)C=C(C(=O)[O-])S1	REAL300004446094	1	51	0.0	-56.13	402.23	7.78	-48.35
O=C([O-])C1=NC=CC=C1CCC(=O)NCC1=CC=CC=C1C[N@H+]1CCCC1CO	REAL300004446095	0	56	0.0	-74.08	433.61	7.38	-66.70
O=C([O-])C1=NC=CC=C1CCC(=O)NCC1=CC=CC=C1C[N@@H+]1CCCC1CO	REAL300004446095	1	56	0.0	-72.19	423.21	7.90	-64.29
O=C([O-])C12CC(C(=O)NCC3=CC=CC=C3C[N@H+]3CCCC3CO)(C1)OC2	REAL300004446096	0	53	0.0	-58.71	403.23	5.52	-53.19
O=C([O-])C12CC(C(=O)NCC3=CC=CC=C3C[N@@H+]3CCCC3CO)(C1)OC2	REAL300004446096	1	53	0.0	-56.85	399.73	6.05	-50.80
CC(C(=O)[O-])C(=O)NCC1=CC=CC=C1C[N@@H+]1CCCC1CO	REAL300004446097	0	47	0.0	-61.66	352.10	7.07	-54.59
CC(C(=O)[O-])C(=O)NCC1=CC=CC=C1C[N@H+]1CCCC1CO	REAL300004446097	1	47	0.0	-64.41	360.99	6.56	-57.85
O=C([O-])C1=CC=C(/C=C/C(=O)NCC2=CC=CC=C2C[N@H+]2CCCC2CO)C=C1	REAL300004446098	0	55	0.0	-70.65	427.52	9.13	-61.52
O=C([O-])C1=CC=C(/C=C/C(=O)NCC2=CC=CC=C2C[N@@H+]2CCCC2CO)C=C1	REAL300004446098	1	55	0.0	-70.25	420.76	9.40	-60.85
CC1CC1(C(=O)[O-])C(=O)NCC1=CC=CC=C1C[N@@H+]1CCCC1CO	REAL300004446099	0	51	0.0	-44.52	378.15	7.71	-36.81
CC1CC1(C(=O)[O-])C(=O)NCC1=CC=CC=C1C[N@H+]1CCCC1CO	REAL300004446099	1	51	0.0	-41.02	386.46	7.19	-33.83
O=C([O-])C1(C(=O)NCC2=CC=CC=C2C[N@H+]2CCCC2CO)CC2(CCC2)C1	REAL300004446100	0	58	0.0	-38.24	429.67	8.60	-29.64
O=C([O-])C1(C(=O)NCC2=CC=CC=C2C[N@@H+]2CCCC2CO)CC2(CCC2)C1	REAL300004446100	1	58	0.0	-55.71	429.93	8.55	-47.16
CN1N=CC(C(=O)[O-])=C1C(=O)NCC1=CC=CC=C1C[N@@H+]1CCCC1CO	REAL300004446101	0	51	0.0	-67.47	383.73	7.26	-60.21
CN1N=CC(C(=O)[O-])=C1C(=O)NCC1=CC=CC=C1C[N@H+]1CCCC1CO	REAL300004446101	1	51	0.0	-68.33	398.92	5.37	-62.96
O=C([O-])C1=COC2=C1NC(C(=O)NCC1=CC=CC=C1C[N@H+]1CCCC1CO)=C2	REAL300004446102	0	52	0.0	-59.02	409.49	6.09	-52.93
O=C([O-])C1=COC2=C1NC(C(=O)NCC1=CC=CC=C1C[N@@H+]1CCCC1CO)=C2	REAL300004446102	1	52	0.0	-58.52	402.77	6.35	-52.17
CC1=C(C(=O)[O-])C=CC=C1C(=O)NCC1=CC=CC=C1C[N@@H+]1CCCC1CO	REAL300004446103	0	54	0.0	-69.33	396.11	8.73	-60.60
CC1=C(C(=O)[O-])C=CC=C1C(=O)NCC1=CC=CC=C1C[N@H+]1CCCC1CO	REAL300004446103	1	54	0.0	-71.39	409.40	8.39	-63.00
O=C([O-])C1=CC=C(C=CC(=O)NCC2=CC=CC=C2C[N@H+]2CCCC2CO)C=N1	REAL300004446104	0	54	0.0	-73.71	430.28	7.33	-66.38
O=C([O-])C1=CC=C(C=CC(=O)NCC2=CC=CC=C2C[N@@H+]2CCCC2CO)C=N1	REAL300004446104	1	54	0.0	-72.08	419.76	7.85	-64.23
C=C1CCC1(C(=O)[O-])C(=O)NCC1=CC=CC=C1C[N@H+]1CCCC1CO	REAL300004446105	0	52	0.0	-56.47	400.33	7.37	-49.10
C=C1CCC1(C(=O)[O-])C(=O)NCC1=CC=CC=C1C[N@@H+]1CCCC1CO	REAL300004446105	1	52	0.0	-59.99	388.24	7.06	-52.93
O=C([O-])C1=CSC(C(=O)NCC2=CC=CC=C2C[N@H+]2CCCC2CO)=C1	REAL300004446106	0	48	0.0	-67.65	386.19	6.95	-60.70
O=C([O-])C1=CSC(C(=O)NCC2=CC=CC=C2C[N@@H+]2CCCC2CO)=C1	REAL300004446106	1	48	0.0	-67.57	379.45	7.22	-60.35
O=C([O-])[C@H]1[C@@H]2CC[C@@H](O2)[C@H]1C(=O)NCC1=CC=CC=C1C[N@H+]1CCCC1CO	REAL300004446107	0	56	0.0	-69.09	412.82	6.28	-62.81
O=C([O-])[C@H]1[C@@H]2CC[C@@H](O2)[C@H]1C(=O)NCC1=CC=CC=C1C[N@@H+]1CCCC1CO	REAL300004446107	1	56	0.0	-66.47	410.46	6.66	-59.81
CC(C)[C@]1(C(=O)NCC2=CC=CC=C2C[N@@H+]2CCCC2CO)C[C@H]1C(=O)[O-]	REAL300004446108	0	57	0.0	-31.87	419.97	7.63	-24.24
CC(C)[C@]1(C(=O)NCC2=CC=CC=C2C[N@H+]2CCCC2CO)C[C@H]1C(=O)[O-]	REAL300004446108	1	57	0.0	-75.55	422.82	8.04	-67.51
CC1=CC(C(=O)[O-])=CC=C1CC(=O)NCC1=CC=CC=C1C[N@@H+]1CCCC1CO	REAL300004446109	0	57	0.0	-83.19	430.84	9.58	-73.61
CC1=CC(C(=O)[O-])=CC=C1CC(=O)NCC1=CC=CC=C1C[N@H+]1CCCC1CO	REAL300004446109	1	57	0.0	-81.15	441.35	9.06	-72.09
O=C([O-])C1=CSC(CC(=O)NCC2=CC=CC=C2C[N@H+]2CCCC2CO)=C1	REAL300004446110	0	51	0.0	-70.80	416.20	7.74	-63.06
O=C([O-])C1=CSC(CC(=O)NCC2=CC=CC=C2C[N@@H+]2CCCC2CO)=C1	REAL300004446110	1	51	0.0	-71.59	405.67	8.26	-63.33
CC1(C)[C@H](C(=O)[O-])[C@@H]1C(=O)NCC1=CC=CC=C1C[N@@H+]1CCCC1CO	REAL300004446111	0	54	0.0	-71.73	405.76	7.38	-64.35
CC1(C)[C@H](C(=O)[O-])[C@@H]1C(=O)NCC1=CC=CC=C1C[N@H+]1CCCC1CO	REAL300004446111	1	54	0.0	-69.06	409.41	7.58	-61.48
O=C([O-])C1CCC[N@H+](CC(=O)NC2CCN(C3=CC=C(Cl)C(F)=C3)C2)C1	REAL300004446187	0	49	0.0	-52.96	395.45	7.86	-45.10
O=C([O-])C1CCC[N@@H+](CC(=O)NC2CCN(C3=CC=C(Cl)C(F)=C3)C2)C1	REAL300004446187	1	49	0.0	-52.71	390.12	7.70	-45.01
CC(C)OCC[NH+]1CCC(NC(=O)C2=CC=C(C(=O)[O-])C=C2)CC1	REAL300004446231	0	50	0.0	-74.67	388.50	8.28	-66.39
CC(C)OCC[NH+]1CCC(NC(=O)C2=CC=CC(OCC(=O)[O-])=C2)CC1	REAL300004446232	0	54	0.0	-79.75	419.59	8.54	-71.21
CC(C)OCC[NH+]1CCC(NC(=O)C2=CC=CC(C(=O)[O-])=C2)CC1	REAL300004446233	0	50	0.0	-82.55	388.51	8.28	-74.27
CC(C)OCC[NH+]1CCC(NC(=O)C2=CC=C(C(=O)[O-])S2)CC1	REAL300004446234	0	47	0.0	-68.49	382.81	7.44	-61.05
CC(C)OCC[NH+]1CCC(NC(=O)C2=CC=CC(C(=O)[O-])=N2)CC1	REAL300004446235	0	49	0.0	-64.53	386.63	6.54	-57.99
CC(C)OCC[NH+]1CCC(NC(=O)C2=CC=CC=C2SC(C)C(=O)[O-])CC1	REAL300004446236	0	57	0.0	-79.00	440.95	10.03	-68.97
CC(C)OCC[NH+]1CCC(NC(=O)CCC2=CC=C(C(=O)[O-])C=C2)CC1	REAL300004446237	0	56	0.0	-78.22	434.60	9.74	-68.48
CC(C)OCC[NH+]1CCC(NC(=O)C2=CC=NC(C(=O)[O-])=C2)CC1	REAL300004446238	0	49	0.0	-85.06	384.60	6.51	-78.55
CC(C)OCC[NH+]1CCC(NC(=O)C=CC2=CC=C(C(=O)[O-])C=C2)CC1	REAL300004446239	0	54	0.0	-78.16	423.05	9.45	-68.71
CC(C)OCC[NH+]1CCC(NC(=O)C2=CC(C(=O)[O-])=CC([N+](=O)[O-])=C2)CC1	REAL300004446240	0	52	0.0	-74.15	416.67	8.94	-65.21
CC(C)OCC[NH+]1CCC(NC(=O)C2=CC(C(=O)[O-])=CC([N+](=O)[O-])=C2)CC1	REAL300004446241	0	52	0.0	-74.15	416.67	8.94	-65.21
CC(C)OCC[NH+]1CCC(NC(=O)C2=CC=C(C(=O)[O-])O2)CC1	REAL300004446242	0	47	0.0	-64.73	374.95	6.67	-58.06
CC(C)OCC[NH+]1CCC(NC(=O)CCC2=CC=CC=C2C(=O)[O-])CC1	REAL300004446243	0	56	0.0	-69.57	426.09	9.49	-60.08
CC1=CC(C(=O)NC2CC[NH+](CCOC(C)C)CC2)=CC(C)=C1OCC(=O)[O-]	REAL300004446244	0	60	0.0	-76.57	463.61	10.11	-66.46
CC(C)OCC[NH+]1CCC(NC(=O)CC2=CC=CC(C(=O)[O-])=C2)CC1	REAL300004446245	0	53	0.0	-80.46	413.20	8.93	-71.53
CC(C)OCC[NH+]1CCC(NC(=O)C2CCCC(C(=O)[O-])C2)CC1	REAL300004446246	0	56	0.0	-80.28	408.11	8.35	-71.93
CC(C)OCC[NH+]1CCC(NC(=O)C2=CC=C(C(=O)[O-])N=C2)CC1	REAL300004446247	0	49	0.0	-75.15	384.39	6.49	-68.66
CC(C)OCC[NH+]1CCC(NC(=O)C2=CC=C(C(=O)[O-])C=N2)CC1	REAL300004446248	0	49	0.0	-65.87	385.92	6.55	-59.32
CC(C)OCC[NH+]1CCC(NC(=O)CC(C)(C)CC(=O)[O-])CC1	REAL300004446249	0	55	0.0	-71.46	397.67	7.69	-63.77
CC(C)OCC[NH+]1CCC(NC(=O)C2=CC=C(C(=O)[O-])C=C2F)CC1	REAL300004446250	0	50	0.0	-74.54	393.05	8.34	-66.20
CC(C)OCC[NH+]1CCC(NC(=O)C2=CN=C(C(=O)[O-])C=N2)CC1	REAL300004446251	0	48	0.0	-68.30	381.50	4.67	-63.63
CC(C)OCC[NH+]1CCC(NC(=O)[C@H]2CC[C@H](C(=O)[O-])CC2)CC1	REAL300004446252	0	56	0.0	-72.90	413.33	8.48	-64.42
CC(C)OCC[NH+]1CCC(NC(=O)C2CCC(C(=O)[O-])CC2)CC1	REAL300004446253	0	56	0.0	-73.60	414.65	8.51	-65.09
CC(C)OCC[NH+]1CCC(NC(=O)CC2=CC=C(C(=O)[O-])C=C2)CC1	REAL300004446254	0	53	0.0	-82.67	413.18	8.94	-73.73
CC(C)OCC[NH+]1CCC(NC(=O)CN2C=C(C(=O)[O-])N=N2)CC1	REAL300004446255	0	49	0.0	-84.21	390.35	4.93	-79.28
CC1=NC(C(=O)NC2CC[NH+](CCOC(C)C)CC2)=CC=C1C(=O)[O-]	REAL300004446256	0	52	0.0	-65.89	402.25	7.08	-58.81
CC(C)OCC[NH+]1CCC(NC(=O)C2=CC=C(C(=O)[O-])C=C2)CC1	REAL300004446257	0	50	0.0	-74.67	388.50	8.28	-66.39
CC(C)OCC[NH+]1CCC(NC(=O)[C@H]2CC[C@@H](C(=O)[O-])C2)CC1	REAL300004446258	0	53	0.0	-77.91	395.90	7.85	-70.06
CC(C)OCC[NH+]1CCC(NC(=O)C2=CC=CC(CC(=O)[O-])=C2)CC1	REAL300004446259	0	53	0.0	-76.36	410.70	9.03	-67.33
CC(C)OCC[NH+]1CCC(NC(=O)C2=C(CC(=O)[O-])OC=C2)CC1	REAL300004446260	0	50	0.0	-74.38	390.96	7.18	-67.20
CC1=COC(CC(=O)[O-])=C1C(=O)NC1CC[NH+](CCOC(C)C)CC1	REAL300004446261	0	53	0.0	-73.82	417.80	7.81	-66.01
CC(C)OCC[NH+]1CCC(NC(=O)C2=CC(C(=O)[O-])=CC=N2)CC1	REAL300004446262	0	49	0.0	-71.80	386.12	6.55	-65.25
CC(C)OCC[NH+]1CCC(NC(=O)C23CC(C(=O)[O-])(C2)C3)CC1	REAL300004446263	0	51	0.0	-72.84	391.95	7.84	-65.00
CC(C)OCC[NH+]1CCC(NC(=O)C2(C(=O)[O-])CCC2)CC1	REAL300004446264	0	50	0.0	-57.96	375.32	7.25	-50.71
CC(C)OCC[NH+]1CCC(NC(=O)C(C)(C)C(=O)[O-])CC1	REAL300004446265	0	49	0.0	-75.31	368.27	7.51	-67.80
CC(C)OCC[NH+]1CCC(NC(=O)CC2CCC(C(=O)[O-])CC2)CC1	REAL300004446266	0	59	0.0	-77.46	433.31	9.19	-68.27
CC(C)OCC[NH+]1CCC(NC(=O)C23CCC(C(=O)[O-])(CC2)C3)CC1	REAL300004446267	0	57	0.0	-81.04	422.48	8.66	-72.38
CC(C)OCC[NH+]1CCC(NC(=O)C23CCC(C(=O)[O-])(CC2)CC3)CC1	REAL300004446268	0	60	0.0	-76.13	432.08	9.18	-66.95
CC(C)OCC[NH+]1CCC(NC(=O)CC(C)(C)CC(=O)[O-])CC1	REAL300004446269	0	55	0.0	-71.46	397.67	7.69	-63.77
CC(C)OCC[NH+]1CCC(NC(=O)CCCC(=O)[O-])CC1	REAL300004446270	0	49	0.0	-74.28	375.32	6.86	-67.42
CC(C)OCC[NH+]1CCC(NC(=O)CC(C)CC(=O)[O-])CC1	REAL300004446271	0	52	0.0	-73.55	387.93	7.31	-66.24
CC(C)OCC[NH+]1CCC(NC(=O)C2=CC=NC3=C(C(=O)[O-])C=NN32)CC1	REAL300004446272	0	52	0.0	-78.01	410.38	7.57	-70.44
CC(C)OCC[NH+]1CCC(NC(=O)C2=C(CC(=O)[O-])C3=CC=CC=C3N2)CC1	REAL300004446273	0	57	0.0	-79.38	440.66	8.98	-70.40
CC(C)OCC[NH+]1CCC(NC(=O)C2=NOC(C(=O)[O-])=C2)CC1	REAL300004446274	0	46	0.0	-64.06	369.39	5.83	-58.23
CC(C)OCC[NH+]1CCC(NC(=O)C2(C(=O)[O-])CCCC2)CC1	REAL300004446275	0	53	0.0	-59.78	392.69	7.92	-51.86
CC1=C(C(=O)NC2CC[NH+](CCOC(C)C)CC2)C=C(C(=O)[O-])O1	REAL300004446276	0	50	0.0	-68.70	391.66	7.42	-61.28
CC1=C(C(=O)[O-])OC(C(=O)NC2CC[NH+](CCOC(C)C)CC2)=C1	REAL300004446277	0	50	0.0	-65.10	392.87	7.25	-57.85
CC(C)OCC[NH+]1CCC(NC(=O)CN2C=C(C(=O)[O-])C=N2)CC1	REAL300004446278	0	50	0.0	-80.93	395.26	6.42	-74.51
CC(C)OCC[NH+]1CCC(NC(=O)C2=CC=C(C=CC(=O)[O-])O2)CC1	REAL300004446279	0	51	0.0	-68.30	408.07	7.86	-60.44
CC(C)OCC[NH+]1CCC(NC(=O)C2(C(=O)[O-])CC3(CCC3)C2)CC1	REAL300004446280	0	57	0.0	-57.18	419.47	8.94	-48.24
CC(C)OCC[NH+]1CCC(NC(=O)C2=CC=C(OCC(=O)[O-])C=C2)CC1	REAL300004446281	0	54	0.0	-74.14	419.53	8.57	-65.57
CC(C)OCC[NH+]1CCC(NC(=O)CCSCC(=O)[O-])CC1	REAL300004446282	0	50	0.0	-70.82	398.35	7.44	-63.38
CC(C)OCC[NH+]1CCC(NC(=O)C2=CC=C(C(=O)[O-])C=N2)CC1	REAL300004446283	0	49	0.0	-65.87	385.92	6.55	-59.32
CC(C)OCC[NH+]1CCC(NC(=O)COCC(=O)[O-])CC1	REAL300004446284	0	47	0.0	-76.73	367.45	6.11	-70.62
CC(C)OCC[NH+]1CCC(NC(=O)C2=CC(C(=O)[O-])=NN2C)CC1	REAL300004446285	0	50	0.0	-74.30	390.42	5.91	-68.39
CC(C)OCC[NH+]1CCC(NC(=O)[C@H]2C[C@@H](C)[C@H](C(=O)[O-])O2)CC1	REAL300004446286	0	54	0.0	-78.74	410.88	7.77	-70.97
CC(C)OCC[NH+]1CCC(NC(=O)C(C)(C)CCC(=O)[O-])CC1	REAL300004446287	0	55	0.0	-76.66	406.48	7.83	-68.83
CC(C)OCC[NH+]1CCC(NC(=O)C2=CC=C(CC(=O)[O-])C=C2)CC1	REAL300004446288	0	53	0.0	-71.47	410.71	9.04	-62.43
CC(C)OCC[NH+]1CCC(NC(=O)C2=CC=C(C=CC(=O)[O-])C=C2)CC1	REAL300004446289	0	54	0.0	-75.88	420.61	9.56	-66.32
CC(C)OCC[NH+]1CCC(NC(=O)C=CC2=CC(C(=O)[O-])=CO2)CC1	REAL300004446290	0	51	0.0	-74.09	407.59	7.71	-66.38
CC(C)OCC[NH+]1CCC(NC(=O)C2=CC=CC=C2CCC(=O)[O-])CC1	REAL300004446291	0	56	0.0	-75.82	423.70	9.82	-66.00
CC(C)OCC[NH+]1CCC(NC(=O)COCC2=C(C(=O)[O-])N=CO2)CC1	REAL300004446292	0	53	0.0	-82.48	421.30	4.00	-78.48
CC(C)OCC[NH+]1CCC(NC(=O)C=CC2=CC=C(C(=O)[O-])O2)CC1	REAL300004446293	0	51	0.0	-71.53	409.12	8.08	-63.45
CC(C)OCC[NH+]1CCC(NC(=O)[C@H]2CC[C@@H](C(=O)[O-])C2)CC1	REAL300004446294	0	53	0.0	-77.91	395.90	7.85	-70.06
CC1=CC=C(C(=O)NC2CC[NH+](CCOC(C)C)CC2)C=C1C(=O)[O-]	REAL300004446295	0	53	0.0	-81.84	404.51	8.84	-73.00
CC(C)OCC[NH+]1CCC(NC(=O)C2=CN=CC(C(=O)[O-])=C2)CC1	REAL300004446296	0	49	0.0	-75.33	383.67	6.47	-68.86
CC1=NC=C(C(=O)[O-])C=C1C(=O)NC1CC[NH+](CCOC(C)C)CC1	REAL300004446297	0	52	0.0	-63.71	400.02	7.15	-56.56
CC(C)OCC[NH+]1CCC(NC(=O)CN2C=CC(C(=O)[O-])=N2)CC1	REAL300004446298	0	50	0.0	-90.45	394.59	6.43	-84.02
CC(C)OCC[NH+]1CCC(NC(=O)CCCN2C=CC(C(=O)[O-])=N2)CC1	REAL300004446299	0	56	0.0	-90.08	438.19	7.80	-82.28
CC(C)OCC[NH+]1CCC(NC(=O)[C@H]2CC[C@H]2C(=O)[O-])CC1	REAL300004446300	0	50	0.0	-70.62	375.53	7.13	-63.49
CC(C)OCC[NH+]1CCC(NC(=O)[C@H]2CC[C@@H](CCC(=O)[O-])O2)CC1	REAL300004446301	0	57	0.0	-79.75	432.34	8.23	-71.52
CC(C)OCC[NH+]1CCC(NC(=O)CC[C@@H]2C[C@H](C(=O)[O-])CO2)CC1	REAL300004446302	0	57	0.0	-72.99	431.14	7.02	-65.97
CC(C)OCC[NH+]1CCC(NC(=O)[C@H]2CC[C@H]2C(=O)[O-])CC1	REAL300004446303	0	50	0.0	-70.62	375.53	7.13	-63.49
CC1=C(C(=O)NC2CC[NH+](CCOC(C)C)CC2)OC(C(=O)[O-])=C1	REAL300004446304	0	50	0.0	-65.28	392.76	7.35	-57.93
CC(C)OCC[NH+]1CCC(NC(=O)[C@@H]2C3C=CC(CC3)[C@@H]2C(=O)[O-])CC1	REAL300004446305	0	58	0.0	-59.29	420.20	9.19	-50.10
CCC(C(=O)[O-])C(=O)NC1CC[NH+](CCOC(C)C)CC1	REAL300004446306	0	49	0.0	-57.26	367.29	6.92	-50.34
CC(C)OCC[NH+]1CCC(NC(=O)C(C(=O)[O-])C(C)C)CC1	REAL300004446307	0	52	0.0	-60.10	389.38	7.27	-52.83
CC(C)OCC[NH+]1CCC(NC(=O)[C@H]2CCCC[C@H]2C(=O)[O-])CC1	REAL300004446308	0	56	0.0	-71.57	401.71	8.98	-62.59
CC(C)OCC[NH+]1CCC(NC(=O)CN2CCCC(C(=O)[O-])C2)CC1	REAL300004446309	1	58	0.0	-73.86	422.67	5.95	-67.91
CC(C)OCC[NH+]1CCC(NC(=O)C2(C(=O)[O-])CC2C2=CC=CC=C2)CC1	REAL300004446310	0	57	0.0	-57.90	428.47	10.32	-47.58
CC(C)OCC[NH+]1CCC(NC(=O)C2=C(CC(=O)[O-])C3=CC=CC=C3N2)CC1	REAL300004446311	0	57	0.0	-79.38	440.66	8.98	-70.40
CC(C)OCC[NH+]1CCC(NC(=O)CN2C=C(C(=O)[O-])C3=CC=CC=C32)CC1	REAL300004446312	0	57	0.0	-91.42	446.54	10.39	-81.03
CC(C)OCC[NH+]1CCC(NC(=O)C2CC3(CC3C(=O)[O-])C2)CC1	REAL300004446313	0	54	0.0	-75.84	406.46	9.41	-66.43
CC(C)OCC[NH+]1CCC(NC(=O)[C@H]2C[C@@H](C(=O)[O-])C2)CC1	REAL300004446314	0	50	0.0	-74.26	380.63	7.28	-66.98
CC(C)OCC[NH+]1CCC(NC(=O)[C@H]2C[C@]2(C(=O)[O-])C(C)C)CC1	REAL300004446315	0	56	0.0	-71.39	421.76	9.30	-62.09
CC1=CC=C(C(=O)[O-])C=C1C(=O)NC1CC[NH+](CCOC(C)C)CC1	REAL300004446316	0	53	0.0	-65.37	404.58	8.96	-56.41
CC(C)OCC[NH+]1CCC(NC(=O)C2CC(C)(C(=O)[O-])C2)CC1	REAL300004446317	0	53	0.0	-67.56	397.68	7.68	-59.88
CC(C)OCC[NH+]1CCC(NC(=O)C2=C(C(=O)[O-])SC=C2)CC1	REAL300004446318	0	47	0.0	-77.77	375.36	8.22	-69.55
CC(C)OCC[NH+]1CCC(NC(=O)C2=CC(C(=O)[O-])=NN2)CC1	REAL300004446319	0	47	0.0	-78.65	372.38	4.69	-73.96
CC1=C(C(=O)[O-])C=NC=C1C(=O)NC1CC[NH+](CCOC(C)C)CC1	REAL300004446320	0	52	0.0	-73.32	394.17	7.04	-66.28
CCCC(C(=O)[O-])C(=O)NC1CC[NH+](CCOC(C)C)CC1	REAL300004446321	0	52	0.0	-57.32	388.80	7.71	-49.61
CC1=CC(C(=O)[O-])=CC=C1C(=O)NC1CC[NH+](CCOC(C)C)CC1	REAL300004446322	0	53	0.0	-75.33	404.57	8.94	-66.39
CC(C)OCC[NH+]1CCC(NC(=O)C2=CC=C(C(=O)[O-])C=C2Cl)CC1	REAL300004446323	0	50	0.0	-73.38	401.00	8.78	-64.60
CC(C)OCC[NH+]1CCC(NC(=O)C2CC3(CC(C(=O)[O-])C3)C2)CC1	REAL300004446324	0	57	0.0	-75.52	429.48	9.13	-66.39
COC1=CC(C(=O)[O-])=NC(C(=O)NC2CC[NH+](CCOC(C)C)CC2)=C1	REAL300004446325	0	53	0.0	-62.58	416.36	5.85	-56.73
CC(C)OCC[NH+]1CCC(NC(=O)C2=CC=C(C(=O)[O-])N2C)CC1	REAL300004446326	0	51	0.0	-74.79	391.41	7.48	-67.31
CC(C)OCC[NH+]1CCC(NC(=O)C2(C(=O)[O-])CC=CC2)CC1	REAL300004446327	0	51	0.0	-60.63	386.01	7.64	-52.99
CC(C)OCC[NH+]1CCC(NC(=O)C2=CC=C(CCC(=O)[O-])C=C2)CC1	REAL300004446328	0	56	0.0	-73.45	432.11	9.85	-63.60
CC1=NNC(C(=O)NC2CC[NH+](CCOC(C)C)CC2)=C1C(=O)[O-]	REAL300004446329	0	50	0.0	-75.27	384.05	6.09	-69.18
CC(C)OCC[NH+]1CCC(NC(=O)CC2(CC(=O)[O-])CC2)CC1	REAL300004446330	0	53	0.0	-67.33	402.42	8.01	-59.32
CC(C)OCC[NH+]1CCC(NC(=O)C2CC3(C2)C(C(=O)[O-])C3(F)F)CC1	REAL300004446331	0	54	0.0	-72.56	422.59	8.77	-63.79
CC(C)OCC[NH+]1CCC(NC(=O)C2=CSC(C(=O)[O-])=N2)CC1	REAL300004446332	0	46	0.0	-61.84	378.18	5.42	-56.42
COC(C(=O)[O-])C(=O)NC1CC[NH+](CCOC(C)C)CC1	REAL300004446333	0	47	0.0	-60.53	363.89	5.99	-54.54
CC(C)OCC[NH+]1CCC(NC(=O)[C@@]2(C)C[C@H]2C(=O)[O-])CC1	REAL300004446334	0	50	0.0	-77.28	377.08	8.32	-68.96
CC1=C(C(=O)NC2CC[NH+](CCOC(C)C)CC2)C=C(C(=O)[O-])S1	REAL300004446335	0	50	0.0	-65.89	398.94	8.13	-57.76
CC(C)OCC[NH+]1CCC(NC(=O)C2=CC3=C(SC(C(=O)[O-])=C3)S2)CC1	REAL300004446336	0	50	0.0	-75.30	418.33	8.85	-66.45
COC1=CC(C(=O)[O-])=C(Cl)C(C(=O)NC2CC[NH+](CCOC(C)C)CC2)=C1	REAL300004446337	0	54	0.0	-76.29	426.23	7.96	-68.33
CC1=C(C(=O)[O-])C=CC(F)=C1C(=O)NC1CC[NH+](CCOC(C)C)CC1	REAL300004446338	0	53	0.0	-66.44	412.49	8.57	-57.87
CC(C)OCC[NH+]1CCC(NC(=O)C2=CC3=C(C(=O)[O-])C=CC=C3S2)CC1	REAL300004446339	0	53	0.0	-81.15	423.68	9.55	-71.60
CC(C)OCC[NH+]1CCC(NC(=O)CCC2=CC=CN=C2C(=O)[O-])CC1	REAL300004446340	0	55	0.0	-72.96	421.33	7.73	-65.23
CC(C)OCC[NH+]1CCC(NC(=O)C23CC(C(=O)[O-])(C2)CO3)CC1	REAL300004446341	0	52	0.0	-68.24	398.32	5.85	-62.39
CC(C)OCC[NH+]1CCC(NC(=O)/C=C/C2=CC=C(C(=O)[O-])C=C2)CC1	REAL300004446342	0	54	0.0	-77.96	423.04	9.46	-68.50
CC(C)OCC[NH+]1CCC(NC(=O)C2(C(=O)[O-])CC2C)CC1	REAL300004446343	0	50	0.0	-54.50	374.96	7.39	-47.11
CC(C)OCC[NH+]1CCC(NC(=O)C2(C(=O)[O-])CC3(CCC3)C2)CC1	REAL300004446344	0	57	0.0	-57.18	419.47	8.94	-48.24
CC(C)OCC[NH+]1CCC(NC(=O)C2=C(C(=O)[O-])C=NN2C)CC1	REAL300004446345	0	50	0.0	-72.81	394.23	5.65	-67.16
CC(C)OCC[NH+]1CCC(NC(=O)C2=CC3=C(N2)C(C(=O)[O-])=CS3)CC1	REAL300004446346	0	51	0.0	-67.06	413.69	7.29	-59.77
CC(C)OCC[NH+]1CCC(NC(=O)C2=CC3=C(C=C(C(=O)[O-])S3)N2)CC1	REAL300004446347	0	51	0.0	-76.24	413.87	7.43	-68.81
CC(C)OCC[NH+]1CCC(NC(=O)C2=CC3=C(N2)C(C(=O)[O-])=CO3)CC1	REAL300004446348	0	51	0.0	-68.45	405.04	6.42	-62.03
CC1=C(C(=O)[O-])C=CC=C1C(=O)NC1CC[NH+](CCOC(C)C)CC1	REAL300004446349	0	53	0.0	-79.62	398.67	8.84	-70.78
CC(C)OCC[NH+]1CCC(NC(=O)C=CC2=CC=C(C(=O)[O-])N=C2)CC1	REAL300004446350	0	53	0.0	-79.68	418.80	7.68	-72.00
C=C1CCC1(C(=O)[O-])C(=O)NC1CC[NH+](CCOC(C)C)CC1	REAL300004446351	0	51	0.0	-58.92	388.62	7.71	-51.21
CC(C)OCC[NH+]1CCC(NC(=O)C2=CC(C(=O)[O-])=CS2)CC1	REAL300004446352	0	47	0.0	-78.13	381.73	7.29	-70.84
CC(C)OCC[NH+]1CCC(NC(=O)[C@@H]2[C@H]3CC[C@H](O3)[C@@H]2C(=O)[O-])CC1	REAL300004446353	0	55	0.0	-65.13	408.73	6.40	-58.73
CC(C)OCC[NH+]1CCC(NC(=O)C2=CC=CC3=C(C(=O)[O-])C=CC=C23)CC1	REAL300004446354	0	56	0.0	-80.92	424.54	10.35	-70.57
CC(C)OCC[NH+]1CCC(NC(=O)[C@@]2(C(C)C)C[C@H]2C(=O)[O-])CC1	REAL300004446355	0	56	0.0	-59.89	416.72	8.78	-51.11
CC1=CC(C(=O)[O-])=CC=C1CC(=O)NC1CC[NH+](CCOC(C)C)CC1	REAL300004446356	0	56	0.0	-84.43	429.89	9.41	-75.02
CC(C)OCC[NH+]1CCC(NC(=O)CC2=CC(C(=O)[O-])=CS2)CC1	REAL300004446357	0	50	0.0	-79.57	404.73	8.08	-71.49
CC(C)OCC[NH+]1CCC(NC(=O)CC2=CC=C(C(=O)[O-])C(F)=C2)CC1	REAL300004446358	0	53	0.0	-85.75	417.74	8.97	-76.78
CC(C)OCC[NH+]1CCC(NC(=O)[C@H]2[C@@H](C(=O)[O-])C2(C)C)CC1	REAL300004446359	0	53	0.0	-66.76	395.18	7.81	-58.95
CC(C)OCC[NH+]1CCC(NC(=O)C2=C3CCCCC3=C(C(=O)[O-])S2)CC1	REAL300004446360	0	57	0.0	-69.86	437.52	9.81	-60.05
CC(C)OCC[NH+]1CCC(NC(=O)C23CCC(C(=O)[O-])(CC2)CC3)CC1	REAL300004446361	0	60	0.0	-76.13	432.08	9.18	-66.95
CC(CN1CCOCC1)N(C)C(=O)C[N@@H+]1CCCC(C(=O)[O-])C1	REAL300004446433	0	52	0.0	-47.93	378.33	5.82	-42.11
CC(CN1CCOCC1)N(C)C(=O)C[N@H+]1CCCC(C(=O)[O-])C1	REAL300004446433	1	52	0.0	-47.53	374.91	5.60	-41.93
CNS(=O)(=O)CC1CCCN1C(=O)C[N@@H+]1CCCC(C(=O)[O-])C1	REAL300004446552	0	48	0.0	-58.33	366.63	3.73	-54.60
CNS(=O)(=O)CC1CCCN1C(=O)C[N@H+]1CCCC(C(=O)[O-])C1	REAL300004446552	1	48	0.0	-56.43	372.88	3.74	-52.69
O=C([O-])C1CCC[N@H+](CC(=O)NC2=CC=CC=C2N2CC3CCC2C3)C1	REAL300004446673	0	53	0.0	-46.46	373.55	8.99	-37.47
O=C([O-])C1CCC[N@@H+](CC(=O)NC2=CC=CC=C2N2CC3CCC2C3)C1	REAL300004446673	1	53	0.0	-45.08	374.19	8.44	-36.64
CCCC[N@H+](CC)CC1=CC=CC(CNC(=O)C2=CC=C(C(=O)[O-])C=C2)=C1	REAL300004446715	0	55	0.0	-74.13	426.24	11.64	-62.49
CCCC[N@@H+](CC)CC1=CC=CC(CNC(=O)C2=CC=C(C(=O)[O-])C=C2)=C1	REAL300004446715	1	55	0.0	-74.92	432.50	12.00	-62.92
CCCC[N@H+](CC)CC1=CC=CC(CNC(=O)C2=CC=CC(OCC(=O)[O-])=C2)=C1	REAL300004446716	0	59	0.0	-82.10	462.84	12.22	-69.88
CCCC[N@@H+](CC)CC1=CC=CC(CNC(=O)C2=CC=CC(OCC(=O)[O-])=C2)=C1	REAL300004446716	1	59	0.0	-81.62	463.30	12.25	-69.37
CCCC[N@H+](CC)CC1=CC=CC(CNC(=O)C2=CC=CC(C(=O)[O-])=C2)=C1	REAL300004446717	0	55	0.0	-84.10	431.95	11.98	-72.12
CCCC[N@@H+](CC)CC1=CC=CC(CNC(=O)C2=CC=CC(C(=O)[O-])=C2)=C1	REAL300004446717	1	55	0.0	-84.55	432.22	11.98	-72.57
CCCC[N@H+](CC)CC1=CC=CC(CNC(=O)C2=CC=C(C(=O)[O-])S2)=C1	REAL300004446718	0	52	0.0	-68.09	426.23	11.14	-56.95
CCCC[N@@H+](CC)CC1=CC=CC(CNC(=O)C2=CC=C(C(=O)[O-])S2)=C1	REAL300004446718	1	52	0.0	-68.21	426.51	11.14	-57.07
CCCC[N@H+](CC)CC1=CC=CC(CNC(=O)C2=CC=CC(C(=O)[O-])=N2)=C1	REAL300004446719	0	54	0.0	-64.89	429.88	10.22	-54.67
CCCC[N@@H+](CC)CC1=CC=CC(CNC(=O)C2=CC=CC(C(=O)[O-])=N2)=C1	REAL300004446719	1	54	0.0	-64.51	430.33	10.25	-54.26
CCCC[N@H+](CC)CC1=CC=CC(CNC(=O)CCC2=CC=C(C(=O)[O-])C=C2)=C1	REAL300004446720	0	61	0.0	-79.18	472.32	13.13	-66.05
CCCC[N@@H+](CC)CC1=CC=CC(CNC(=O)CCC2=CC=C(C(=O)[O-])C=C2)=C1	REAL300004446720	1	61	0.0	-79.21	478.28	13.47	-65.74
CCCC[N@H+](CC)CC1=CC=CC(CNC(=O)C2=CC=NC(C(=O)[O-])=C2)=C1	REAL300004446721	0	54	0.0	-85.89	428.03	10.22	-75.67
CCCC[N@@H+](CC)CC1=CC=CC(CNC(=O)C2=CC=NC(C(=O)[O-])=C2)=C1	REAL300004446721	1	54	0.0	-86.21	428.31	10.22	-75.99
CCCC[N@H+](CC)CC1=CC=CC(CNC(=O)C=CC2=CC=C(C(=O)[O-])C=C2)=C1	REAL300004446722	0	59	0.0	-78.42	460.77	12.83	-65.59
CCCC[N@@H+](CC)CC1=CC=CC(CNC(=O)C=CC2=CC=C(C(=O)[O-])C=C2)=C1	REAL300004446722	1	59	0.0	-78.49	466.74	13.17	-65.32
CCCC[N@H+](CC)CC1=CC=CC(CNC(=O)C2=CC=C(C(=O)[O-])O2)=C1	REAL300004446723	0	52	0.0	-64.16	418.37	10.37	-53.79
CCCC[N@@H+](CC)CC1=CC=CC(CNC(=O)C2=CC=C(C(=O)[O-])O2)=C1	REAL300004446723	1	52	0.0	-64.15	418.65	10.37	-53.78
CCCC[N@H+](CC)CC1=CC=CC(CNC(=O)CCC2=CC=CC=C2C(=O)[O-])=C1	REAL300004446724	0	61	0.0	-71.68	468.67	13.19	-58.49
CCCC[N@@H+](CC)CC1=CC=CC(CNC(=O)CCC2=CC=CC=C2C(=O)[O-])=C1	REAL300004446724	1	61	0.0	-78.11	469.73	13.22	-64.89
CCCC[N@H+](CC)CC1=CC=CC(CNC(=O)CC2=CC=CC(C(=O)[O-])=C2)=C1	REAL300004446725	0	58	0.0	-86.69	456.62	12.65	-74.04
CCCC[N@@H+](CC)CC1=CC=CC(CNC(=O)CC2=CC=CC(C(=O)[O-])=C2)=C1	REAL300004446725	1	58	0.0	-87.12	456.90	12.65	-74.47
CCCC[N@H+](CC)CC1=CC=CC(CNC(=O)C2(C(=O)[O-])CC2)=C1	REAL300004446726	0	52	0.0	-62.35	397.30	10.28	-52.07
CCCC[N@@H+](CC)CC1=CC=CC(CNC(=O)C2(C(=O)[O-])CC2)=C1	REAL300004446726	1	52	0.0	-56.72	403.66	10.62	-46.10
CCCC[N@H+](CC)CC1=CC=CC(CNC(=O)C2(C(=O)[O-])CC2)=C1	REAL300004446727	0	52	0.0	-62.35	397.30	10.28	-52.07
CCCC[N@@H+](CC)CC1=CC=CC(CNC(=O)C2(C(=O)[O-])CC2)=C1	REAL300004446727	1	52	0.0	-56.72	403.66	10.62	-46.10
CCCC[N@H+](CC)CC1=CC=CC(CNC(=O)C2CCCC(C(=O)[O-])C2)=C1	REAL300004446728	0	61	0.0	-86.68	451.36	12.04	-74.64
CCCC[N@@H+](CC)CC1=CC=CC(CNC(=O)C2CCCC(C(=O)[O-])C2)=C1	REAL300004446728	1	61	0.0	-84.57	451.82	12.05	-72.52
CCCC[N@H+](CC)CC1=CC=CC(CNC(=O)C2=CC=C(C(=O)[O-])N=C2)=C1	REAL300004446729	0	54	0.0	-74.07	422.12	9.87	-64.20
CCCC[N@@H+](CC)CC1=CC=CC(CNC(=O)C2=CC=C(C(=O)[O-])N=C2)=C1	REAL300004446729	1	54	0.0	-74.04	428.09	10.21	-63.83
CCCC[N@H+](CC)CC1=CC=CC(CNC(=O)C2=CC=C(C(=O)[O-])C=N2)=C1	REAL300004446730	0	54	0.0	-65.79	423.65	9.90	-55.89
CCCC[N@@H+](CC)CC1=CC=CC(CNC(=O)C2=CC=C(C(=O)[O-])C=N2)=C1	REAL300004446730	1	54	0.0	-65.92	429.62	10.24	-55.68
CCCC[N@H+](CC)CC1=CC=CC(CNC(=O)CC(C)(C)CC(=O)[O-])=C1	REAL300004446731	0	60	0.0	-74.15	441.10	11.41	-62.74
CCCC[N@@H+](CC)CC1=CC=CC(CNC(=O)CC(C)(C)CC(=O)[O-])=C1	REAL300004446731	1	60	0.0	-74.51	441.38	11.41	-63.10
CCCC[N@H+](CC)CC1=CC=CC(CNC(=O)C2=CC=C(C(=O)[O-])C=C2F)=C1	REAL300004446732	0	55	0.0	-74.08	436.46	12.05	-62.03
CCCC[N@@H+](CC)CC1=CC=CC(CNC(=O)C2=CC=C(C(=O)[O-])C=C2F)=C1	REAL300004446732	1	55	0.0	-74.30	436.74	12.05	-62.25
CCCC[N@H+](CC)CC1=CC=CC(CNC(=O)C2=CN=C(C(=O)[O-])C=N2)=C1	REAL300004446733	0	53	0.0	-68.42	424.75	8.36	-60.06
CCCC[N@@H+](CC)CC1=CC=CC(CNC(=O)C2=CN=C(C(=O)[O-])C=N2)=C1	REAL300004446733	1	53	0.0	-68.06	425.50	8.39	-59.67
CCCC[N@H+](CC)CC1=CC=CC(CNC(=O)[C@H]2CC[C@H](C(=O)[O-])CC2)=C1	REAL300004446734	0	61	0.0	-74.68	457.88	12.20	-62.48
CCCC[N@@H+](CC)CC1=CC=CC(CNC(=O)[C@H]2CC[C@H](C(=O)[O-])CC2)=C1	REAL300004446734	1	61	0.0	-74.11	457.28	12.20	-61.91
CCCC[N@H+](CC)CC1=CC=CC(CNC(=O)C2CCC(C(=O)[O-])CC2)=C1	REAL300004446735	0	61	0.0	-74.57	458.07	12.22	-62.35
CCCC[N@@H+](CC)CC1=CC=CC(CNC(=O)C2CCC(C(=O)[O-])CC2)=C1	REAL300004446735	1	61	0.0	-74.74	458.35	12.22	-62.52
CCCC[N@H+](CC)CC1=CC=CC(CNC(=O)CC2=CC=C(C(=O)[O-])C=C2)=C1	REAL300004446736	0	58	0.0	-86.38	456.43	12.63	-73.75
CCCC[N@@H+](CC)CC1=CC=CC(CNC(=O)CC2=CC=C(C(=O)[O-])C=C2)=C1	REAL300004446736	1	58	0.0	-86.04	457.15	12.66	-73.38
CCCC[N@H+](CC)CC1=CC=CC(CNC(=O)CN2C=C(C(=O)[O-])N=N2)=C1	REAL300004446737	0	54	0.0	-88.20	433.59	8.61	-79.59
CCCC[N@@H+](CC)CC1=CC=CC(CNC(=O)CN2C=C(C(=O)[O-])N=N2)=C1	REAL300004446737	1	54	0.0	-87.47	434.04	8.64	-78.83
CCCC[N@H+](CC)CC1=CC=CC(CNC(=O)C2=CC=C(C(=O)[O-])C(C)=N2)=C1	REAL300004446738	0	57	0.0	-65.75	437.68	10.36	-55.39
CCCC[N@@H+](CC)CC1=CC=CC(CNC(=O)C2=CC=C(C(=O)[O-])C(C)=N2)=C1	REAL300004446738	1	57	0.0	-65.87	445.92	10.77	-55.10
CCCC[N@H+](CC)CC1=CC=CC(CNC(=O)C2=CC=C(C(=O)[O-])C=C2)=C1	REAL300004446739	0	55	0.0	-74.13	426.24	11.64	-62.49
CCCC[N@@H+](CC)CC1=CC=CC(CNC(=O)C2=CC=C(C(=O)[O-])C=C2)=C1	REAL300004446739	1	55	0.0	-74.92	432.50	12.00	-62.92
CCCC[N@H+](CC)CC1=CC=CC(CNC(=O)[C@H]2CC[C@@H](C(=O)[O-])C2)=C1	REAL300004446740	0	58	0.0	-82.25	440.24	11.51	-70.74
CCCC[N@@H+](CC)CC1=CC=CC(CNC(=O)[C@H]2CC[C@@H](C(=O)[O-])C2)=C1	REAL300004446740	1	58	0.0	-80.35	440.97	11.53	-68.82
CCCC[N@H+](CC)CC1=CC=CC(CNC(=O)C2=CC=CC(CC(=O)[O-])=C2)=C1	REAL300004446741	0	58	0.0	-79.60	454.13	12.74	-66.86
CCCC[N@@H+](CC)CC1=CC=CC(CNC(=O)C2=CC=CC(CC(=O)[O-])=C2)=C1	REAL300004446741	1	58	0.0	-80.01	454.41	12.74	-67.27
CCCC[N@H+](CC)CC1=CC=CC(CNC(=O)C2=C(CC(=O)[O-])OC=C2)=C1	REAL300004446742	0	55	0.0	-78.58	434.23	10.86	-67.72
CCCC[N@@H+](CC)CC1=CC=CC(CNC(=O)C2=C(CC(=O)[O-])OC=C2)=C1	REAL300004446742	1	55	0.0	-81.48	434.67	10.89	-70.59
CCCC[N@H+](CC)CC1=CC=CC(CNC(=O)C2=C(CC(=O)[O-])OC=C2C)=C1	REAL300004446743	0	58	0.0	-81.28	455.53	11.17	-70.11
CCCC[N@@H+](CC)CC1=CC=CC(CNC(=O)C2=C(CC(=O)[O-])OC=C2C)=C1	REAL300004446743	1	58	0.0	-81.69	461.80	11.51	-70.18
CCCC[N@H+](CC)CC1=CC=CC(CNC(=O)C2=CC(C(=O)[O-])=CC=N2)=C1	REAL300004446744	0	54	0.0	-74.02	423.84	9.92	-64.10
CCCC[N@@H+](CC)CC1=CC=CC(CNC(=O)C2=CC(C(=O)[O-])=CC=N2)=C1	REAL300004446744	1	54	0.0	-74.21	429.82	10.26	-63.95
CCCC[N@H+](CC)CC1=CC=CC(CNC(=O)C23CC(C(=O)[O-])(C2)C3)=C1	REAL300004446745	0	56	0.0	-72.65	434.96	11.54	-61.11
CCCC[N@@H+](CC)CC1=CC=CC(CNC(=O)C23CC(C(=O)[O-])(C2)C3)=C1	REAL300004446745	1	56	0.0	-73.30	435.94	11.56	-61.74
CCCC[N@H+](CC)CC1=CC=CC(CNC(=O)C2(C(=O)[O-])CCC2)=C1	REAL300004446746	0	55	0.0	-57.23	418.56	10.95	-46.28
CCCC[N@@H+](CC)CC1=CC=CC(CNC(=O)C2(C(=O)[O-])CCC2)=C1	REAL300004446746	1	55	0.0	-55.26	419.31	10.97	-44.29
CCCC[N@H+](CC)CC1=CC=CC(CNC(=O)C(C)(C)C(=O)[O-])=C1	REAL300004446747	0	54	0.0	-79.24	411.83	11.19	-68.05
CCCC[N@@H+](CC)CC1=CC=CC(CNC(=O)C(C)(C)C(=O)[O-])=C1	REAL300004446747	1	54	0.0	-79.62	412.10	11.19	-68.43
CCCC[N@H+](CC)CC1=CC=CC(CNC(=O)CC2CCC(C(=O)[O-])CC2)=C1	REAL300004446748	0	64	0.0	-81.68	476.57	12.88	-68.80
CCCC[N@@H+](CC)CC1=CC=CC(CNC(=O)CC2CCC(C(=O)[O-])CC2)=C1	REAL300004446748	1	64	0.0	-80.93	477.03	12.91	-68.02
CCCC[N@H+](CC)CC1=CC=CC(CNC(=O)C23CCC(C(=O)[O-])(CC2)C3)=C1	REAL300004446749	0	62	0.0	-81.95	465.69	12.36	-69.59
CCCC[N@@H+](CC)CC1=CC=CC(CNC(=O)C23CCC(C(=O)[O-])(CC2)C3)=C1	REAL300004446749	1	62	0.0	-82.24	466.45	12.37	-69.87
CCCC[N@H+](CC)CC1=CC=CC(CNC(=O)CC(C)(C)CC(=O)[O-])=C1	REAL300004446750	0	60	0.0	-74.15	441.10	11.41	-62.74
CCCC[N@@H+](CC)CC1=CC=CC(CNC(=O)CC(C)(C)CC(=O)[O-])=C1	REAL300004446750	1	60	0.0	-74.51	441.38	11.41	-63.10
CCCC[N@H+](CC)CC1=CC=CC(CNC(=O)CCCC(=O)[O-])=C1	REAL300004446751	0	54	0.0	-77.61	418.75	10.59	-67.02
CCCC[N@@H+](CC)CC1=CC=CC(CNC(=O)CCCC(=O)[O-])=C1	REAL300004446751	1	54	0.0	-78.07	419.02	10.59	-67.48
CCCC[N@H+](CC)CC1=CC=CC(CNC(=O)CC(C)CC(=O)[O-])=C1	REAL300004446752	0	57	0.0	-76.76	431.35	11.03	-65.73
CCCC[N@@H+](CC)CC1=CC=CC(CNC(=O)CC(C)CC(=O)[O-])=C1	REAL300004446752	1	57	0.0	-77.14	431.62	11.03	-66.11
CCCC[N@H+](CC)CC1=CC=CC(CNC(=O)C2=NOC(C(=O)[O-])=C2)=C1	REAL300004446753	0	51	0.0	-64.19	412.80	9.55	-54.64
CCCC[N@@H+](CC)CC1=CC=CC(CNC(=O)C2=NOC(C(=O)[O-])=C2)=C1	REAL300004446753	1	51	0.0	-64.36	413.09	9.55	-54.81
CCCC[N@H+](CC)CC1=CC=CC(CNC(=O)C2(C(=O)[O-])CCCC2)=C1	REAL300004446754	0	58	0.0	-59.31	436.09	11.65	-47.66
CCCC[N@@H+](CC)CC1=CC=CC(CNC(=O)C2(C(=O)[O-])CCCC2)=C1	REAL300004446754	1	58	0.0	-59.84	436.38	11.65	-48.19
CCCC[N@H+](CC)CC1=CC=CC(CNC(=O)C2=C(C)OC(C(=O)[O-])=C2)=C1	REAL300004446755	0	55	0.0	-68.17	435.07	11.13	-57.04
CCCC[N@@H+](CC)CC1=CC=CC(CNC(=O)C2=C(C)OC(C(=O)[O-])=C2)=C1	REAL300004446755	1	55	0.0	-68.15	435.35	11.14	-57.01
CCCC[N@H+](CC)CC1=CC=CC(CNC(=O)C2=CC(C)=C(C(=O)[O-])O2)=C1	REAL300004446756	0	55	0.0	-64.48	430.60	10.61	-53.87
CCCC[N@@H+](CC)CC1=CC=CC(CNC(=O)C2=CC(C)=C(C(=O)[O-])O2)=C1	REAL300004446756	1	55	0.0	-64.60	436.57	10.95	-53.65
CCCC[N@H+](CC)CC1=CC=CC(CNC(=O)CN2C=C(C(=O)[O-])C=N2)=C1	REAL300004446757	0	55	0.0	-84.32	438.51	10.10	-74.22
CCCC[N@@H+](CC)CC1=CC=CC(CNC(=O)CN2C=C(C(=O)[O-])C=N2)=C1	REAL300004446757	1	55	0.0	-84.06	439.21	10.13	-73.93
CCCC[N@H+](CC)CC1=CC=CC(CNC(=O)C2=CC=C(C=CC(=O)[O-])O2)=C1	REAL300004446758	0	56	0.0	-66.95	445.80	11.22	-55.73
CCCC[N@@H+](CC)CC1=CC=CC(CNC(=O)C2=CC=C(C=CC(=O)[O-])O2)=C1	REAL300004446758	1	56	0.0	-67.07	451.77	11.56	-55.51
CCCC[N@H+](CC)CC1=CC=CC(CNC(=O)C2(C(=O)[O-])CC3(CCC3)C2)=C1	REAL300004446759	0	62	0.0	-58.41	457.46	12.35	-46.06
CCCC[N@@H+](CC)CC1=CC=CC(CNC(=O)C2(C(=O)[O-])CC3(CCC3)C2)=C1	REAL300004446759	1	62	0.0	-57.37	463.35	12.68	-44.69
CCCC[N@H+](CC)CC1=CC=CC(CNC(=O)C2=CC=C(OCC(=O)[O-])C=C2)=C1	REAL300004446760	0	59	0.0	-74.12	462.94	12.26	-61.86
CCCC[N@@H+](CC)CC1=CC=CC(CNC(=O)C2=CC=C(OCC(=O)[O-])C=C2)=C1	REAL300004446760	1	59	0.0	-75.19	463.51	12.28	-62.91
CCCC[N@H+](CC)CC1=CC=CC(CNC(=O)CCSCC(=O)[O-])=C1	REAL300004446761	0	55	0.0	-72.53	441.77	11.17	-61.36
CCCC[N@@H+](CC)CC1=CC=CC(CNC(=O)CCSCC(=O)[O-])=C1	REAL300004446761	1	55	0.0	-72.72	442.05	11.17	-61.55
CCCC[N@H+](CC)CC1=CC=CC(CNC(=O)C2=CC=C(C(=O)[O-])C=N2)=C1	REAL300004446762	0	54	0.0	-65.79	423.65	9.90	-55.89
CCCC[N@@H+](CC)CC1=CC=CC(CNC(=O)C2=CC=C(C(=O)[O-])C=N2)=C1	REAL300004446762	1	54	0.0	-65.92	429.62	10.24	-55.68
CCCC[N@H+](CC)CC1=CC=CC(CNC(=O)COCC(=O)[O-])=C1	REAL300004446763	0	52	0.0	-79.88	410.88	9.84	-70.04
CCCC[N@@H+](CC)CC1=CC=CC(CNC(=O)COCC(=O)[O-])=C1	REAL300004446763	1	52	0.0	-80.30	411.15	9.84	-70.46
CCCC[N@H+](CC)CC1=CC=CC(CNC(=O)C2=CC(C(=O)[O-])=NN2C)=C1	REAL300004446764	0	55	0.0	-72.23	434.03	9.65	-62.58
CCCC[N@@H+](CC)CC1=CC=CC(CNC(=O)C2=CC(C(=O)[O-])=NN2C)=C1	REAL300004446764	1	55	0.0	-72.19	434.32	9.65	-62.54
CCCC[N@H+](CC)CC1=CC=CC(CNC(=O)[C@H]2C[C@@H](C)[C@H](C(=O)[O-])O2)=C1	REAL300004446765	0	59	0.0	-79.50	448.64	11.16	-68.34
CCCC[N@@H+](CC)CC1=CC=CC(CNC(=O)[C@H]2C[C@@H](C)[C@H](C(=O)[O-])O2)=C1	REAL300004446765	1	59	0.0	-80.22	454.87	11.50	-68.72
CCCC[N@H+](CC)CC1=CC=CC(CNC(=O)C(C)(C)CCC(=O)[O-])=C1	REAL300004446766	0	60	0.0	-79.40	449.91	11.53	-67.87
CCCC[N@@H+](CC)CC1=CC=CC(CNC(=O)C(C)(C)CCC(=O)[O-])=C1	REAL300004446766	1	60	0.0	-79.73	450.18	11.53	-68.20
CCCC[N@H+](CC)CC1=CC=CC(CNC(=O)C2=CC=C(CC(=O)[O-])C=C2)=C1	REAL300004446767	0	58	0.0	-73.11	454.12	12.76	-60.35
CCCC[N@@H+](CC)CC1=CC=CC(CNC(=O)C2=CC=C(CC(=O)[O-])C=C2)=C1	REAL300004446767	1	58	0.0	-71.77	454.69	12.77	-59.00
CCCC[N@H+](CC)CC1=CC=CC(CNC(=O)C2=CC=C(C=CC(=O)[O-])C=C2)=C1	REAL300004446768	0	59	0.0	-75.64	464.01	13.27	-62.37
CCCC[N@@H+](CC)CC1=CC=CC(CNC(=O)C2=CC=C(C=CC(=O)[O-])C=C2)=C1	REAL300004446768	1	59	0.0	-76.60	464.59	13.27	-63.33
CCCC[N@H+](CC)CC1=CC=CC(CNC(=O)C=CC2=CC(C(=O)[O-])=CO2)=C1	REAL300004446769	0	56	0.0	-75.86	450.84	11.39	-64.47
CCCC[N@@H+](CC)CC1=CC=CC(CNC(=O)C=CC2=CC(C(=O)[O-])=CO2)=C1	REAL300004446769	1	56	0.0	-75.47	451.30	11.41	-64.06
CCCC[N@H+](CC)CC1=CC=CC(CNC(=O)C2=CC=CC=C2CCC(=O)[O-])=C1	REAL300004446770	0	61	0.0	-83.80	460.95	13.15	-70.65
CCCC[N@@H+](CC)CC1=CC=CC(CNC(=O)C2=CC=CC=C2CCC(=O)[O-])=C1	REAL300004446770	1	61	0.0	-83.03	467.28	13.51	-69.52
CCCC[N@H+](CC)CC1=CC=CC(CNC(=O)C=CC2=CC=C(C(=O)[O-])O2)=C1	REAL300004446771	0	56	0.0	-71.94	452.37	11.76	-60.18
CCCC[N@@H+](CC)CC1=CC=CC(CNC(=O)C=CC2=CC=C(C(=O)[O-])O2)=C1	REAL300004446771	1	56	0.0	-71.52	452.83	11.79	-59.73
CCCC[N@H+](CC)CC1=CC=CC(CNC(=O)[C@H]2CC[C@@H](C(=O)[O-])C2)=C1	REAL300004446772	0	58	0.0	-82.25	440.24	11.51	-70.74
CCCC[N@@H+](CC)CC1=CC=CC(CNC(=O)[C@H]2CC[C@@H](C(=O)[O-])C2)=C1	REAL300004446772	1	58	0.0	-80.35	440.97	11.53	-68.82
CCCC[N@H+](CC)CC1=CC=CC(CNC(=O)C2=CC=C(C)C(C(=O)[O-])=C2)=C1	REAL300004446773	0	58	0.0	-84.29	447.09	12.50	-71.79
CCCC[N@@H+](CC)CC1=CC=CC(CNC(=O)C2=CC=C(C)C(C(=O)[O-])=C2)=C1	REAL300004446773	1	58	0.0	-84.09	448.23	12.52	-71.57
CCCC[N@H+](CC)CC1=CC=CC(CNC(=O)C2=CN=CC(C(=O)[O-])=C2)=C1	REAL300004446774	0	54	0.0	-76.15	421.41	9.85	-66.30
CCCC[N@@H+](CC)CC1=CC=CC(CNC(=O)C2=CN=CC(C(=O)[O-])=C2)=C1	REAL300004446774	1	54	0.0	-76.32	427.39	10.19	-66.13
CCCC[N@H+](CC)CC1=CC=CC(CNC(=O)C2=CC(C(=O)[O-])=CN=C2C)=C1	REAL300004446775	0	57	0.0	-62.82	443.47	10.81	-52.01
CCCC[N@@H+](CC)CC1=CC=CC(CNC(=O)C2=CC(C(=O)[O-])=CN=C2C)=C1	REAL300004446775	1	57	0.0	-62.86	444.05	10.82	-52.04
CCCC[N@H+](CC)CC1=CC=CC(CNC(=O)CN2C=CC(C(=O)[O-])=N2)=C1	REAL300004446776	0	55	0.0	-92.48	438.01	10.15	-82.33
CCCC[N@@H+](CC)CC1=CC=CC(CNC(=O)CN2C=CC(C(=O)[O-])=N2)=C1	REAL300004446776	1	55	0.0	-93.18	438.30	10.15	-83.03
CCCC[N@H+](CC)CC1=CC=CC(CNC(=O)[C@H]2CC[C@H]2C(=O)[O-])=C1	REAL300004446777	0	55	0.0	-62.22	419.60	10.78	-51.44
CCCC[N@@H+](CC)CC1=CC=CC(CNC(=O)[C@H]2CC[C@H]2C(=O)[O-])=C1	REAL300004446777	1	55	0.0	-61.72	419.87	10.77	-50.95
CCCC[N@H+](CC)CC1=CC=CC(CNC(=O)[C@H]2CC[C@@H](CCC(=O)[O-])O2)=C1	REAL300004446778	0	62	0.0	-83.83	475.78	11.93	-71.90
CCCC[N@@H+](CC)CC1=CC=CC(CNC(=O)[C@H]2CC[C@@H](CCC(=O)[O-])O2)=C1	REAL300004446778	1	62	0.0	-83.45	476.32	11.94	-71.51
CCCC[N@H+](CC)CC1=CC=CC(CNC(=O)CC[C@@H]2C[C@H](C(=O)[O-])CO2)=C1	REAL300004446779	0	62	0.0	-77.35	474.62	10.76	-66.59
CCCC[N@@H+](CC)CC1=CC=CC(CNC(=O)CC[C@@H]2C[C@H](C(=O)[O-])CO2)=C1	REAL300004446779	1	62	0.0	-77.27	475.29	10.79	-66.48
CCCC[N@H+](CC)CC1=CC=CC(CNC(=O)[C@H]2CC[C@H]2C(=O)[O-])=C1	REAL300004446780	0	55	0.0	-62.22	419.60	10.78	-51.44
CCCC[N@@H+](CC)CC1=CC=CC(CNC(=O)[C@H]2CC[C@H]2C(=O)[O-])=C1	REAL300004446780	1	55	0.0	-61.72	419.87	10.77	-50.95
CCCC[N@H+](CC)CC1=CC=CC(CNC(=O)[C@H]2C[C@H]2C(=O)[O-])=C1	REAL300004446781	0	52	0.0	-84.93	403.56	11.44	-73.49
CCCC[N@@H+](CC)CC1=CC=CC(CNC(=O)[C@H]2C[C@H]2C(=O)[O-])=C1	REAL300004446781	1	52	0.0	-79.79	405.08	11.12	-68.67
CCCC[N@H+](CC)CC1=CC=CC(CNC(=O)C2=C(C)C=C(C(=O)[O-])O2)=C1	REAL300004446782	0	55	0.0	-64.45	436.17	11.05	-53.40
CCCC[N@@H+](CC)CC1=CC=CC(CNC(=O)C2=C(C)C=C(C(=O)[O-])O2)=C1	REAL300004446782	1	55	0.0	-64.47	436.45	11.05	-53.42
CCCC[N@H+](CC)CC1=CC=CC(CNC(=O)[C@@H]2C3C=CC(CC3)[C@@H]2C(=O)[O-])=C1	REAL300004446783	0	63	0.0	-78.93	456.73	12.74	-66.19
CCCC[N@@H+](CC)CC1=CC=CC(CNC(=O)[C@@H]2C3C=CC(CC3)[C@@H]2C(=O)[O-])=C1	REAL300004446783	1	63	0.0	-78.01	463.62	13.11	-64.90
CCCC[N@H+](CC)CC1=CC=CC(CNC(=O)C(CC)C(=O)[O-])=C1	REAL300004446784	0	54	0.0	-56.68	410.65	10.63	-46.05
CCCC[N@@H+](CC)CC1=CC=CC(CNC(=O)C(CC)C(=O)[O-])=C1	REAL300004446784	1	54	0.0	-59.88	417.01	10.42	-49.46
CCCC[N@H+](CC)CC1=CC=CC(CNC(=O)C(C(=O)[O-])C(C)C)=C1	REAL300004446785	0	57	0.0	-66.74	432.81	10.99	-55.75
CCCC[N@@H+](CC)CC1=CC=CC(CNC(=O)C(C(=O)[O-])C(C)C)=C1	REAL300004446785	1	57	0.0	-67.01	433.07	10.99	-56.02
CCCC[N@H+](CC)CC1=CC=CC(CNC(=O)[C@H]2CCCC[C@H]2C(=O)[O-])=C1	REAL300004446786	0	61	0.0	-82.52	445.08	12.72	-69.80
CCCC[N@@H+](CC)CC1=CC=CC(CNC(=O)[C@H]2CCCC[C@H]2C(=O)[O-])=C1	REAL300004446786	1	61	0.0	-76.50	445.60	12.74	-63.76
CCCC[N@H+](CC)CC1=CC=CC(CNC(=O)CN2CCCC(C(=O)[O-])C2)=C1	REAL300004446787	1	63	0.0	-73.67	471.12	10.03	-63.64
CCCC[N@@H+](CC)CC1=CC=CC(CNC(=O)CN2CCCC(C(=O)[O-])C2)=C1	REAL300004446787	1	63	0.0	-73.90	471.41	10.03	-63.87
CCCC[N@H+](CC)CC1=CC=CC(CNC(=O)[C@@H]2C[C@H]2C(=O)[O-])=C1	REAL300004446788	0	52	0.0	-70.30	402.62	10.17	-60.13
CCCC[N@@H+](CC)CC1=CC=CC(CNC(=O)[C@@H]2C[C@H]2C(=O)[O-])=C1	REAL300004446788	1	52	0.0	-70.73	408.88	10.51	-60.22
CCCC[N@H+](CC)CC1=CC=CC(CNC(=O)C2CC3(CC3C(=O)[O-])C2)=C1	REAL300004446789	0	59	0.0	-83.55	444.20	12.80	-70.75
CCCC[N@@H+](CC)CC1=CC=CC(CNC(=O)C2CC3(CC3C(=O)[O-])C2)=C1	REAL300004446789	1	59	0.0	-85.98	450.42	13.14	-72.84
CCCC[N@H+](CC)CC1=CC=CC(CNC(=O)[C@H]2C[C@@H](C(=O)[O-])C2)=C1	REAL300004446790	0	55	0.0	-79.85	418.39	10.65	-69.20
CCCC[N@@H+](CC)CC1=CC=CC(CNC(=O)[C@H]2C[C@@H](C(=O)[O-])C2)=C1	REAL300004446790	1	55	0.0	-76.49	424.59	10.99	-65.50
CCCC[N@H+](CC)CC1=CC=CC(CNC(=O)[C@H]2C[C@]2(C(=O)[O-])C(C)C)=C1	REAL300004446791	0	61	0.0	-86.12	463.83	12.77	-73.35
CCCC[N@@H+](CC)CC1=CC=CC(CNC(=O)[C@H]2C[C@]2(C(=O)[O-])C(C)C)=C1	REAL300004446791	1	61	0.0	-85.48	462.15	13.19	-72.29
CCCC[N@H+](CC)CC1=CC=CC(CNC(=O)C2=CC(C(=O)[O-])=CC=C2C)=C1	REAL300004446792	0	58	0.0	-65.26	448.05	12.61	-52.65
CCCC[N@@H+](CC)CC1=CC=CC(CNC(=O)C2=CC(C(=O)[O-])=CC=C2C)=C1	REAL300004446792	1	58	0.0	-65.39	448.54	12.62	-52.77
CCCC[N@H+](CC)CC1=CC=CC(CNC(=O)C2CC(C)(C(=O)[O-])C2)=C1	REAL300004446793	0	58	0.0	-69.62	440.93	11.35	-58.27
CCCC[N@@H+](CC)CC1=CC=CC(CNC(=O)C2CC(C)(C(=O)[O-])C2)=C1	REAL300004446793	1	58	0.0	-67.46	441.39	11.39	-56.07
CCCC[N@H+](CC)CC1=CC=CC(CNC(=O)C2=C(C(=O)[O-])SC=C2)=C1	REAL300004446794	0	52	0.0	-79.32	413.86	11.44	-67.88
CCCC[N@@H+](CC)CC1=CC=CC(CNC(=O)C2=C(C(=O)[O-])SC=C2)=C1	REAL300004446794	1	52	0.0	-84.94	422.52	11.78	-73.16
CCCC[N@H+](CC)CC1=CC=CC(CNC(=O)C2=CC(C(=O)[O-])=NN2)=C1	REAL300004446795	0	52	0.0	-78.26	415.80	8.39	-69.87
CCCC[N@@H+](CC)CC1=CC=CC(CNC(=O)C2=CC(C(=O)[O-])=NN2)=C1	REAL300004446795	1	52	0.0	-78.47	416.08	8.39	-70.08
CCCC[N@H+](CC)CC1=CC=CC(CNC(=O)C2=CN=CC(C(=O)[O-])=C2C)=C1	REAL300004446796	0	57	0.0	-74.33	430.91	10.39	-63.94
CCCC[N@@H+](CC)CC1=CC=CC(CNC(=O)C2=CN=CC(C(=O)[O-])=C2C)=C1	REAL300004446796	1	57	0.0	-73.46	437.98	10.70	-62.76
CCCC[N@H+](CC)CC1=CC=CC(CNC(=O)C(CCC)C(=O)[O-])=C1	REAL300004446797	0	57	0.0	-59.72	438.22	11.20	-48.52
CCCC[N@@H+](CC)CC1=CC=CC(CNC(=O)C(CCC)C(=O)[O-])=C1	REAL300004446797	1	57	0.0	-57.32	432.47	11.42	-45.90
CCCC[N@H+](CC)CC1=CC=CC(CNC(=O)C2=CC=C(C(=O)[O-])C=C2C)=C1	REAL300004446798	0	58	0.0	-74.11	441.08	12.28	-61.83
CCCC[N@@H+](CC)CC1=CC=CC(CNC(=O)C2=CC=C(C(=O)[O-])C=C2C)=C1	REAL300004446798	1	58	0.0	-74.06	448.28	12.62	-61.44
CCCC[N@H+](CC)CC1=CC=CC(CNC(=O)C2CC3(CC(C(=O)[O-])C3)C2)=C1	REAL300004446799	0	62	0.0	-77.72	467.29	12.51	-65.21
CCCC[N@@H+](CC)CC1=CC=CC(CNC(=O)C2CC3(CC(C(=O)[O-])C3)C2)=C1	REAL300004446799	1	62	0.0	-76.86	473.46	12.85	-64.01
CCCC[N@H+](CC)CC1=CC=CC(CNC(=O)C2=CC(OC)=CC(C(=O)[O-])=N2)=C1	REAL300004446800	0	58	0.0	-62.85	459.62	9.55	-53.30
CCCC[N@@H+](CC)CC1=CC=CC(CNC(=O)C2=CC(OC)=CC(C(=O)[O-])=N2)=C1	REAL300004446800	1	58	0.0	-62.49	460.07	9.57	-52.92
CCCC[N@H+](CC)CC1=CC=CC(CNC(=O)C2=CC=C(C(=O)[O-])N2C)=C1	REAL300004446801	0	56	0.0	-74.86	434.65	11.19	-63.67
CCCC[N@@H+](CC)CC1=CC=CC(CNC(=O)C2=CC=C(C(=O)[O-])N2C)=C1	REAL300004446801	1	56	0.0	-75.06	434.93	11.19	-63.87
CCCC[N@H+](CC)CC1=CC=CC(CNC(=O)C2(C(=O)[O-])CC=CC2)=C1	REAL300004446802	0	56	0.0	-66.55	428.23	11.50	-55.05
CCCC[N@@H+](CC)CC1=CC=CC(CNC(=O)C2(C(=O)[O-])CC=CC2)=C1	REAL300004446802	1	56	0.0	-59.58	428.69	11.51	-48.07
CCCC[N@H+](CC)CC1=CC=CC(CNC(=O)C2=CC=C(CCC(=O)[O-])C=C2)=C1	REAL300004446803	0	61	0.0	-74.02	475.52	13.56	-60.46
CCCC[N@@H+](CC)CC1=CC=CC(CNC(=O)C2=CC=C(CCC(=O)[O-])C=C2)=C1	REAL300004446803	1	61	0.0	-74.50	476.09	13.57	-60.93
CCCC[N@H+](CC)CC1=CC=CC(CNC(=O)C2=C(C(=O)[O-])C(C)=NN2)=C1	REAL300004446804	0	55	0.0	-79.78	427.30	9.76	-70.02
CCCC[N@@H+](CC)CC1=CC=CC(CNC(=O)C2=C(C(=O)[O-])C(C)=NN2)=C1	REAL300004446804	1	55	0.0	-79.30	427.77	9.79	-69.51
CCCC[N@H+](CC)CC1=CC=CC(CNC(=O)CC2(CC(=O)[O-])CC2)=C1	REAL300004446805	0	58	0.0	-66.22	443.35	11.68	-54.54
CCCC[N@@H+](CC)CC1=CC=CC(CNC(=O)CC2(CC(=O)[O-])CC2)=C1	REAL300004446805	1	58	0.0	-66.88	443.88	11.70	-55.18
CCCC[N@H+](CC)CC1=CC=CC(CNC(=O)C2=CSC(C(=O)[O-])=N2)=C1	REAL300004446806	0	51	0.0	-61.96	415.91	8.77	-53.19
CCCC[N@@H+](CC)CC1=CC=CC(CNC(=O)C2=CSC(C(=O)[O-])=N2)=C1	REAL300004446806	1	51	0.0	-61.94	421.89	9.12	-52.82
CCCC[N@H+](CC)CC1=CC=CC(CNC(=O)C(OC)C(=O)[O-])=C1	REAL300004446807	0	52	0.0	-67.59	407.32	9.72	-57.87
CCCC[N@@H+](CC)CC1=CC=CC(CNC(=O)C(OC)C(=O)[O-])=C1	REAL300004446807	1	52	0.0	-61.96	408.26	9.69	-52.27
CCCC[N@H+](CC)CC1=CC=CC(CNC(=O)[C@@]2(C)C[C@H]2C(=O)[O-])=C1	REAL300004446808	0	55	0.0	-86.21	417.56	11.74	-74.47
CCCC[N@@H+](CC)CC1=CC=CC(CNC(=O)[C@@]2(C)C[C@H]2C(=O)[O-])=C1	REAL300004446808	1	55	0.0	-85.97	421.79	12.00	-73.97
CCCC[N@H+](CC)CC1=CC=CC(CNC(=O)C2=C(C)SC(C(=O)[O-])=C2)=C1	REAL300004446809	0	55	0.0	-65.52	441.19	11.82	-53.70
CCCC[N@@H+](CC)CC1=CC=CC(CNC(=O)C2=C(C)SC(C(=O)[O-])=C2)=C1	REAL300004446809	1	55	0.0	-65.56	441.47	11.82	-53.74
CCCC[N@H+](CC)CC1=CC=CC(CNC(=O)CCC2=CC=CN=C2C(=O)[O-])=C1	REAL300004446810	0	60	0.0	-83.13	465.41	11.45	-71.68
CCCC[N@@H+](CC)CC1=CC=CC(CNC(=O)CCC2=CC=CN=C2C(=O)[O-])=C1	REAL300004446810	1	60	0.0	-75.32	465.94	11.45	-63.87
CCCC[N@H+](CC)CC1=CC=CC(CNC(=O)C23CC(C(=O)[O-])(C2)CO3)=C1	REAL300004446811	0	57	0.0	-69.81	436.43	9.20	-60.61
CCCC[N@@H+](CC)CC1=CC=CC(CNC(=O)C23CC(C(=O)[O-])(C2)CO3)=C1	REAL300004446811	1	57	0.0	-69.27	442.07	9.57	-59.70
CCCC[N@H+](CC)CC1=CC=CC(CNC(=O)C(C)C(=O)[O-])=C1	REAL300004446812	0	51	0.0	-76.68	392.96	10.63	-66.05
CCCC[N@@H+](CC)CC1=CC=CC(CNC(=O)C(C)C(=O)[O-])=C1	REAL300004446812	1	51	0.0	-77.08	393.30	10.67	-66.41
CCCC[N@H+](CC)CC1=CC=CC(CNC(=O)/C=C/C2=CC=C(C(=O)[O-])C=C2)=C1	REAL300004446813	0	59	0.0	-78.41	466.45	13.17	-65.24
CCCC[N@@H+](CC)CC1=CC=CC(CNC(=O)/C=C/C2=CC=C(C(=O)[O-])C=C2)=C1	REAL300004446813	1	59	0.0	-78.48	466.74	13.17	-65.31
CCCC[N@H+](CC)CC1=CC=CC(CNC(=O)C2(C(=O)[O-])CC2C)=C1	REAL300004446814	0	55	0.0	-57.57	418.25	11.23	-46.34
CCCC[N@@H+](CC)CC1=CC=CC(CNC(=O)C2(C(=O)[O-])CC2C)=C1	REAL300004446814	1	55	0.0	-61.62	418.71	11.25	-50.37
CCCC[N@H+](CC)CC1=CC=CC(CNC(=O)C2(C(=O)[O-])CC3(CCC3)C2)=C1	REAL300004446815	0	62	0.0	-58.41	457.46	12.35	-46.06
CCCC[N@@H+](CC)CC1=CC=CC(CNC(=O)C2(C(=O)[O-])CC3(CCC3)C2)=C1	REAL300004446815	1	62	0.0	-57.37	463.35	12.68	-44.69
CCCC[N@H+](CC)CC1=CC=CC(CNC(=O)C2=C(C(=O)[O-])C=NN2C)=C1	REAL300004446816	0	55	0.0	-69.14	437.92	9.40	-59.74
CCCC[N@@H+](CC)CC1=CC=CC(CNC(=O)C2=C(C(=O)[O-])C=NN2C)=C1	REAL300004446816	1	55	0.0	-69.78	438.20	9.40	-60.38
CCCC[N@H+](CC)CC1=CC=CC(CNC(=O)C2=CC3=C(N2)C(C(=O)[O-])=CO3)=C1	REAL300004446817	0	56	0.0	-67.85	448.29	10.09	-57.76
CCCC[N@@H+](CC)CC1=CC=CC(CNC(=O)C2=CC3=C(N2)C(C(=O)[O-])=CO3)=C1	REAL300004446817	1	56	0.0	-67.47	448.74	10.13	-57.34
CCCC[N@H+](CC)CC1=CC=CC(CNC(=O)C2=CC=CC(C(=O)[O-])=C2C)=C1	REAL300004446818	0	58	0.0	-81.93	441.47	12.53	-69.40
CCCC[N@@H+](CC)CC1=CC=CC(CNC(=O)C2=CC=CC(C(=O)[O-])=C2C)=C1	REAL300004446818	1	58	0.0	-80.50	442.46	12.47	-68.03
CCCC[N@H+](CC)CC1=CC=CC(CNC(=O)C=CC2=CC=C(C(=O)[O-])N=C2)=C1	REAL300004446819	0	58	0.0	-80.22	462.06	11.37	-68.85
CCCC[N@@H+](CC)CC1=CC=CC(CNC(=O)C=CC2=CC=C(C(=O)[O-])N=C2)=C1	REAL300004446819	1	58	0.0	-79.86	462.51	11.39	-68.47
C=C1CCC1(C(=O)[O-])C(=O)NCC1=CC=CC(C[N@@H+](CC)CCCC)=C1	REAL300004446820	0	56	0.0	-57.67	425.24	11.18	-46.49
C=C1CCC1(C(=O)[O-])C(=O)NCC1=CC=CC(C[N@H+](CC)CCCC)=C1	REAL300004446820	1	56	0.0	-57.86	432.70	11.46	-46.40
CCCC[N@H+](CC)CC1=CC=CC(CNC(=O)C2=CC(C(=O)[O-])=CS2)=C1	REAL300004446821	0	52	0.0	-79.54	419.46	10.64	-68.90
CCCC[N@@H+](CC)CC1=CC=CC(CNC(=O)C2=CC(C(=O)[O-])=CS2)=C1	REAL300004446821	1	52	0.0	-79.66	425.44	10.98	-68.68
CCCC[N@H+](CC)CC1=CC=CC(CNC(=O)[C@@H]2[C@H]3CC[C@H](O3)[C@@H]2C(=O)[O-])=C1	REAL300004446822	0	60	0.0	-71.41	445.76	10.38	-61.03
CCCC[N@@H+](CC)CC1=CC=CC(CNC(=O)[C@@H]2[C@H]3CC[C@H](O3)[C@@H]2C(=O)[O-])=C1	REAL300004446822	1	60	0.0	-70.29	452.14	10.62	-59.67
CCCC[N@H+](CC)CC1=CC=CC(CNC(=O)[C@@]2(C(C)C)C[C@H]2C(=O)[O-])=C1	REAL300004446823	0	61	0.0	-76.05	455.11	12.66	-63.39
CCCC[N@@H+](CC)CC1=CC=CC(CNC(=O)[C@@]2(C(C)C)C[C@H]2C(=O)[O-])=C1	REAL300004446823	1	61	0.0	-83.86	460.57	12.72	-71.14
CCCC[N@H+](CC)CC1=CC=CC(CNC(=O)CC2=CC=C(C(=O)[O-])C=C2C)=C1	REAL300004446824	0	61	0.0	-87.33	467.62	12.79	-74.54
CCCC[N@@H+](CC)CC1=CC=CC(CNC(=O)CC2=CC=C(C(=O)[O-])C=C2C)=C1	REAL300004446824	1	61	0.0	-89.30	473.89	13.14	-76.16
CCCC[N@H+](CC)CC1=CC=CC(CNC(=O)CC2=CC(C(=O)[O-])=CS2)=C1	REAL300004446825	0	55	0.0	-84.83	448.15	11.80	-73.03
CCCC[N@@H+](CC)CC1=CC=CC(CNC(=O)CC2=CC(C(=O)[O-])=CS2)=C1	REAL300004446825	1	55	0.0	-82.94	448.72	11.81	-71.13
CCCC[N@H+](CC)CC1=CC=CC(CNC(=O)[C@H]2[C@@H](C(=O)[O-])C2(C)C)=C1	REAL300004446826	0	58	0.0	-79.40	438.43	11.49	-67.91
CCCC[N@@H+](CC)CC1=CC=CC(CNC(=O)[C@H]2[C@@H](C(=O)[O-])C2(C)C)=C1	REAL300004446826	1	58	0.0	-79.33	439.18	11.52	-67.81
O=C([O-])C1CCC[N@H+](CC(=O)NC2=CC=C(OC(F)F)C=C2F)C1	REAL300004446905	1	41	0.0	-49.64	329.68	6.99	-42.65
O=C([O-])C1CCC[N@@H+](CC(=O)NC2=CC=C(OC(F)F)C=C2F)C1	REAL300004446905	1	41	0.0	-50.40	328.02	6.57	-43.83
CC1=CN2C=C(CNC(=O)C[N@@H+]3CCCC(C(=O)[O-])C3)N=C2C=C1	REAL300004447031	0	46	0.0	-49.24	358.88	8.55	-40.69
CC1=CN2C=C(CNC(=O)C[N@H+]3CCCC(C(=O)[O-])C3)N=C2C=C1	REAL300004447031	1	46	0.0	-51.96	365.07	8.57	-43.39
CC1=CC=CC(CC(CO)NC(=O)C[N@@H+]2CCCC(C(=O)[O-])C2)=C1	REAL300004447193	0	50	0.0	-47.16	387.37	6.61	-40.55
CC1=CC=CC(CC(CO)NC(=O)C[N@H+]2CCCC(C(=O)[O-])C2)=C1	REAL300004447193	1	50	0.0	-48.22	381.90	6.63	-41.59
O=C([O-])C1CCC[N@@H+](CC(=O)NC(CO)CC2=CC=C(F)C=C2)C1	REAL300004447317	0	47	0.0	-50.16	372.42	6.01	-44.15
O=C([O-])C1CCC[N@H+](CC(=O)NC(CO)CC2=CC=C(F)C=C2)C1	REAL300004447317	1	47	0.0	-48.20	366.99	6.04	-42.16
CC1=CC=C(CC(CO)NC(=O)C[N@@H+]2CCCC(C(=O)[O-])C2)C=C1	REAL300004447441	0	50	0.0	-47.50	387.43	6.62	-40.88
CC1=CC=C(CC(CO)NC(=O)C[N@H+]2CCCC(C(=O)[O-])C2)C=C1	REAL300004447441	1	50	0.0	-46.53	381.99	6.64	-39.89
NC1=NC=C2CN(C(=O)C[N@@H+]3CCCC(C(=O)[O-])C3)CCC2=N1	REAL300004447546	0	44	0.0	-53.46	338.31	7.00	-46.46
NC1=NC=C2CN(C(=O)C[N@H+]3CCCC(C(=O)[O-])C3)CCC2=N1	REAL300004447546	1	44	0.0	-54.71	338.18	7.00	-47.71
O=C([O-])C1CCC[N@H+](CC(=O)NC2COC3=C(Cl)C=CC=C32)C1	REAL300004447664	0	42	0.0	-49.26	341.03	7.13	-42.13
O=C([O-])C1CCC[N@@H+](CC(=O)NC2COC3=C(Cl)C=CC=C32)C1	REAL300004447664	1	42	0.0	-49.06	340.20	6.69	-42.37
CN1C2=CC=C(Cl)C=C2N=C1CNC(=O)C[N@@H+]1CCCC(C(=O)[O-])C1	REAL300004447791	0	46	0.0	-53.67	373.72	8.23	-45.44
CN1C2=CC=C(Cl)C=C2N=C1CNC(=O)C[N@H+]1CCCC(C(=O)[O-])C1	REAL300004447791	1	46	0.0	-55.09	380.78	8.27	-46.82
C[NH+](C)C(CNC(=O)C1=CC=C(C(=O)[O-])C=C1)C1=CC=C(Cl)C=C1	REAL300004447842	0	43	0.0	-80.75	361.03	9.59	-71.16
C[NH+](C)C(CNC(=O)C1=CC=CC(OCC(=O)[O-])=C1)C1=CC=C(Cl)C=C1	REAL300004447843	0	47	0.0	-86.84	392.44	9.89	-76.95
C[NH+](C)C(CNC(=O)C1=CC=CC(C(=O)[O-])=C1)C1=CC=C(Cl)C=C1	REAL300004447844	0	43	0.0	-91.18	357.80	10.48	-80.70
C[NH+](C)C(CNC(=O)C1=CC=C(C(=O)[O-])S1)C1=CC=C(Cl)C=C1	REAL300004447845	0	40	0.0	-69.14	352.66	9.74	-59.40
C[NH+](C)C(CNC(=O)C1=CC=CC(C(=O)[O-])=N1)C1=CC=C(Cl)C=C1	REAL300004447846	0	42	0.0	-68.74	359.47	7.89	-60.85
C[NH+](C)C(CNC(=O)CCC1=CC=C(C(=O)[O-])C=C1)C1=CC=C(Cl)C=C1	REAL300004447847	0	49	0.0	-84.82	407.10	11.08	-73.74
C[NH+](C)C(CNC(=O)C1=CC=NC(C(=O)[O-])=C1)C1=CC=C(Cl)C=C1	REAL300004447848	0	42	0.0	-93.96	353.88	8.72	-85.24
C[NH+](C)C(CNC(=O)C=CC1=CC=C(C(=O)[O-])C=C1)C1=CC=C(Cl)C=C1	REAL300004447849	0	47	0.0	-84.54	395.55	10.77	-73.77
C[NH+](C)C(CNC(=O)C1=CC(C(=O)[O-])=CC([N+](=O)[O-])=C1)C1=CC=C(Cl)C=C1	REAL300004447850	0	45	0.0	-69.38	389.52	10.29	-59.09
C[NH+](C)C(CNC(=O)C1=CC(C(=O)[O-])=CC([N+](=O)[O-])=C1)C1=CC=C(Cl)C=C1	REAL300004447851	0	45	0.0	-69.38	389.52	10.29	-59.09
C[NH+](C)C(CNC(=O)C1=CC=C(C(=O)[O-])O1)C1=CC=C(Cl)C=C1	REAL300004447852	0	40	0.0	-70.03	347.79	8.01	-62.02
C[NH+](C)C(CNC(=O)CCC1=CC=CC=C1C(=O)[O-])C1=CC=C(Cl)C=C1	REAL300004447853	0	49	0.0	-75.94	398.20	10.84	-65.10
C[NH+](C)C(CNC(=O)CC1=CC=CC(C(=O)[O-])=C1)C1=CC=C(Cl)C=C1	REAL300004447854	0	46	0.0	-84.34	385.59	10.27	-74.07
C[NH+](C)C(CNC(=O)C1(C(=O)[O-])CC1)C1=CC=C(Cl)C=C1	REAL300004447855	0	40	0.0	-58.07	332.19	8.22	-49.85
C[NH+](C)C(CNC(=O)C1(C(=O)[O-])CC1)C1=CC=C(Cl)C=C1	REAL300004447856	0	40	0.0	-58.07	332.19	8.22	-49.85
C[NH+](C)C(CNC(=O)C1CCCC(C(=O)[O-])C1)C1=CC=C(Cl)C=C1	REAL300004447857	0	49	0.0	-90.59	375.55	10.48	-80.11
C[NH+](C)C(CNC(=O)C1=CC=C(C(=O)[O-])N=C1)C1=CC=C(Cl)C=C1	REAL300004447858	0	42	0.0	-81.96	357.23	7.83	-74.13
C[NH+](C)C(CNC(=O)C1=CC=C(C(=O)[O-])C=N1)C1=CC=C(Cl)C=C1	REAL300004447859	0	42	0.0	-71.31	358.32	7.86	-63.45
C[NH+](C)C(CNC(=O)CC(C)(C)CC(=O)[O-])C1=CC=C(Cl)C=C1	REAL300004447860	0	48	0.0	-78.43	366.87	9.90	-68.53
C[NH+](C)C(CNC(=O)C1=CC=C(C(=O)[O-])C=C1F)C1=CC=C(Cl)C=C1	REAL300004447861	0	43	0.0	-80.46	365.45	9.66	-70.80
C[NH+](C)C(CNC(=O)C1=CN=C(C(=O)[O-])C=N1)C1=CC=C(Cl)C=C1	REAL300004447862	0	41	0.0	-74.08	353.90	6.00	-68.08
C[NH+](C)C(CNC(=O)[C@H]1CC[C@H](C(=O)[O-])CC1)C1=CC=C(Cl)C=C1	REAL300004447863	0	49	0.0	-80.36	387.49	9.85	-70.51
C[NH+](C)C(CNC(=O)C1CCC(C(=O)[O-])CC1)C1=CC=C(Cl)C=C1	REAL300004447864	0	49	0.0	-85.02	376.07	10.54	-74.48
C[NH+](C)C(CNC(=O)CC1=CC=C(C(=O)[O-])C=C1)C1=CC=C(Cl)C=C1	REAL300004447865	0	46	0.0	-89.23	385.70	10.27	-78.96
C[NH+](C)C(CNC(=O)CN1C=C(C(=O)[O-])N=N1)C1=CC=C(Cl)C=C1	REAL300004447866	0	42	0.0	-90.10	362.85	6.24	-83.86
CC1=NC(C(=O)NCC(C2=CC=C(Cl)C=C2)[NH+](C)C)=CC=C1C(=O)[O-]	REAL300004447867	0	45	0.0	-71.72	375.31	8.41	-63.31
C[NH+](C)C(CNC(=O)C1=CC=C(C(=O)[O-])C=C1)C1=CC=C(Cl)C=C1	REAL300004447868	0	43	0.0	-80.75	361.03	9.59	-71.16
C[NH+](C)C(CNC(=O)[C@H]1CC[C@@H](C(=O)[O-])C1)C1=CC=C(Cl)C=C1	REAL300004447869	0	46	0.0	-82.75	368.81	9.19	-73.56
C[NH+](C)C(CNC(=O)C1=CC=CC(CC(=O)[O-])=C1)C1=CC=C(Cl)C=C1	REAL300004447870	0	46	0.0	-84.17	379.98	11.24	-72.93
C[NH+](C)C(CNC(=O)C1=C(CC(=O)[O-])OC=C1)C1=CC=C(Cl)C=C1	REAL300004447871	0	43	0.0	-77.66	363.81	8.53	-69.13
CC1=COC(CC(=O)[O-])=C1C(=O)NCC(C1=CC=C(Cl)C=C1)[NH+](C)C	REAL300004447872	0	46	0.0	-79.04	390.64	9.15	-69.89
C[NH+](C)C(CNC(=O)C1=CC(C(=O)[O-])=CC=N1)C1=CC=C(Cl)C=C1	REAL300004447873	0	42	0.0	-77.10	358.96	7.89	-69.21
C[NH+](C)C(CNC(=O)C12CC(C(=O)[O-])(C1)C2)C1=CC=C(Cl)C=C1	REAL300004447874	0	44	0.0	-78.81	364.59	9.18	-69.63
C[NH+](C)C(CNC(=O)C1(C(=O)[O-])CCC1)C1=CC=C(Cl)C=C1	REAL300004447875	0	43	0.0	-57.37	348.16	8.58	-48.79
C[NH+](C)C(CNC(=O)C(C)(C)C(=O)[O-])C1=CC=C(Cl)C=C1	REAL300004447876	0	42	0.0	-79.54	335.77	9.68	-69.86
C[NH+](C)C(CNC(=O)CC1CCC(C(=O)[O-])CC1)C1=CC=C(Cl)C=C1	REAL300004447877	0	52	0.0	-87.13	402.51	11.40	-75.73
C[NH+](C)C(CNC(=O)C12CCC(C(=O)[O-])(CC1)C2)C1=CC=C(Cl)C=C1	REAL300004447878	0	50	0.0	-90.15	391.58	10.85	-79.30
C[NH+](C)C(CNC(=O)C12CCC(C(=O)[O-])(CC1)CC2)C1=CC=C(Cl)C=C1	REAL300004447879	0	53	0.0	-82.65	404.60	10.49	-72.16
C[NH+](C)C(CNC(=O)CC(C)(C)CC(=O)[O-])C1=CC=C(Cl)C=C1	REAL300004447880	0	48	0.0	-78.43	366.87	9.90	-68.53
C[NH+](C)C(CNC(=O)CCCC(=O)[O-])C1=CC=C(Cl)C=C1	REAL300004447881	0	42	0.0	-80.84	344.51	9.08	-71.76
CC(CC(=O)[O-])CC(=O)NCC(C1=CC=C(Cl)C=C1)[NH+](C)C	REAL300004447882	0	45	0.0	-80.50	357.12	9.52	-70.98
C[NH+](C)C(CNC(=O)C1=CC=NC2=C(C(=O)[O-])C=NN21)C1=CC=C(Cl)C=C1	REAL300004447883	0	45	0.0	-83.26	382.80	8.89	-74.37
C[NH+](C)C(CNC(=O)C1=C(CC(=O)[O-])C2=CC=CC=C2N1)C1=CC=C(Cl)C=C1	REAL300004447884	0	50	0.0	-85.75	413.51	10.32	-75.43
C[NH+](C)C(CNC(=O)C1=NOC(C(=O)[O-])=C1)C1=CC=C(Cl)C=C1	REAL300004447885	0	39	0.0	-64.77	339.23	8.14	-56.63
C[NH+](C)C(CNC(=O)C1(C(=O)[O-])CCCC1)C1=CC=C(Cl)C=C1	REAL300004447886	0	46	0.0	-58.56	363.16	9.23	-49.33
CC1=C(C(=O)NCC(C2=CC=C(Cl)C=C2)[NH+](C)C)C=C(C(=O)[O-])O1	REAL300004447887	0	43	0.0	-74.13	364.05	8.74	-65.39
CC1=C(C(=O)[O-])OC(C(=O)NCC(C2=CC=C(Cl)C=C2)[NH+](C)C)=C1	REAL300004447888	0	43	0.0	-70.28	365.27	8.57	-61.71
C[NH+](C)C(CNC(=O)CN1C=C(C(=O)[O-])C=N1)C1=CC=C(Cl)C=C1	REAL300004447889	0	43	0.0	-86.41	367.78	7.73	-78.68
C[NH+](C)C(CNC(=O)C1=CC=C(C=CC(=O)[O-])O1)C1=CC=C(Cl)C=C1	REAL300004447890	0	44	0.0	-67.04	377.91	10.16	-56.88
C[NH+](C)C(CNC(=O)C1(C(=O)[O-])CC2(CCC2)C1)C1=CC=C(Cl)C=C1	REAL300004447891	0	50	0.0	-59.18	391.46	10.38	-48.80
C[NH+](C)C(CNC(=O)C1=CC=C(OCC(=O)[O-])C=C1)C1=CC=C(Cl)C=C1	REAL300004447892	0	47	0.0	-80.40	392.04	9.88	-70.52
C[NH+](C)C(CNC(=O)CCSCC(=O)[O-])C1=CC=C(Cl)C=C1	REAL300004447893	0	43	0.0	-76.62	367.54	9.67	-66.95
C[NH+](C)C(CNC(=O)C1=CC=C(C(=O)[O-])C=N1)C1=CC=C(Cl)C=C1	REAL300004447894	0	42	0.0	-71.31	358.32	7.86	-63.45
C[NH+](C)C(CNC(=O)COCC(=O)[O-])C1=CC=C(Cl)C=C1	REAL300004447895	0	40	0.0	-82.47	336.64	8.33	-74.14
CN1N=C(C(=O)[O-])C=C1C(=O)NCC(C1=CC=C(Cl)C=C1)[NH+](C)C	REAL300004447896	0	43	0.0	-79.83	363.00	7.28	-72.55
C[C@@H]1C[C@H](C(=O)NCC(C2=CC=C(Cl)C=C2)[NH+](C)C)O[C@H]1C(=O)[O-]	REAL300004447897	0	47	0.0	-83.70	383.62	9.13	-74.57
C[NH+](C)C(CNC(=O)C(C)(C)CCC(=O)[O-])C1=CC=C(Cl)C=C1	REAL300004447898	0	48	0.0	-84.02	373.98	9.97	-74.05
C[NH+](C)C(CNC(=O)C1=CC=C(CC(=O)[O-])C=C1)C1=CC=C(Cl)C=C1	REAL300004447899	0	46	0.0	-75.03	379.89	11.24	-63.79
C[NH+](C)C(CNC(=O)C1=CC=C(C=CC(=O)[O-])C=C1)C1=CC=C(Cl)C=C1	REAL300004447900	0	47	0.0	-84.73	393.11	10.88	-73.85
C[NH+](C)C(CNC(=O)C=CC1=CC(C(=O)[O-])=CO1)C1=CC=C(Cl)C=C1	REAL300004447901	0	44	0.0	-80.32	380.10	9.03	-71.29
C[NH+](C)C(CNC(=O)C1=CC=CC=C1CCC(=O)[O-])C1=CC=C(Cl)C=C1	REAL300004447902	0	49	0.0	-80.06	396.38	11.15	-68.91
C[NH+](C)C(CNC(=O)COCC1=C(C(=O)[O-])N=CO1)C1=CC=C(Cl)C=C1	REAL300004447903	0	46	0.0	-88.07	393.80	5.33	-82.74
C[NH+](C)C(CNC(=O)C=CC1=CC=C(C(=O)[O-])O1)C1=CC=C(Cl)C=C1	REAL300004447904	0	44	0.0	-77.23	381.64	9.39	-67.84
C[NH+](C)C(CNC(=O)[C@H]1CC[C@@H](C(=O)[O-])C1)C1=CC=C(Cl)C=C1	REAL300004447905	0	46	0.0	-82.75	368.81	9.19	-73.56
CC1=CC=C(C(=O)NCC(C2=CC=C(Cl)C=C2)[NH+](C)C)C=C1C(=O)[O-]	REAL300004447906	0	46	0.0	-92.00	377.04	11.12	-80.88
C[NH+](C)C(CNC(=O)C1=CN=CC(C(=O)[O-])=C1)C1=CC=C(Cl)C=C1	REAL300004447907	0	42	0.0	-82.31	352.96	8.69	-73.62
CC1=NC=C(C(=O)[O-])C=C1C(=O)NCC(C1=CC=C(Cl)C=C1)[NH+](C)C	REAL300004447908	0	45	0.0	-69.87	372.11	8.46	-61.41
C[NH+](C)C(CNC(=O)CN1C=CC(C(=O)[O-])=N1)C1=CC=C(Cl)C=C1	REAL300004447909	0	43	0.0	-93.69	367.10	7.76	-85.93
C[NH+](C)C(CNC(=O)CCCN1C=CC(C(=O)[O-])=N1)C1=CC=C(Cl)C=C1	REAL300004447910	0	49	0.0	-95.27	410.71	9.13	-86.14
C[NH+](C)C(CNC(=O)[C@H]1CC[C@H]1C(=O)[O-])C1=CC=C(Cl)C=C1	REAL300004447911	0	43	0.0	-57.31	348.41	8.41	-48.90
C[NH+](C)C(CNC(=O)[C@H]1CC[C@@H](CCC(=O)[O-])O1)C1=CC=C(Cl)C=C1	REAL300004447912	0	50	0.0	-86.40	404.99	9.53	-76.87
C[NH+](C)C(CNC(=O)CC[C@@H]1C[C@H](C(=O)[O-])CO1)C1=CC=C(Cl)C=C1	REAL300004447913	0	50	0.0	-79.02	400.51	9.28	-69.74
C[NH+](C)C(CNC(=O)[C@H]1CC[C@H]1C(=O)[O-])C1=CC=C(Cl)C=C1	REAL300004447914	0	43	0.0	-57.31	348.41	8.41	-48.90
C[NH+](C)C(CNC(=O)[C@H]1C[C@H]1C(=O)[O-])C1=CC=C(Cl)C=C1	REAL300004447915	0	40	0.0	-77.90	331.86	9.03	-68.87
CC1=C(C(=O)NCC(C2=CC=C(Cl)C=C2)[NH+](C)C)OC(C(=O)[O-])=C1	REAL300004447916	0	43	0.0	-70.51	365.59	8.69	-61.82
C[NH+](C)C(CNC(=O)[C@@H]1C2C=CC(CC2)[C@@H]1C(=O)[O-])C1=CC=C(Cl)C=C1	REAL300004447917	0	51	0.0	-32.51	373.64	11.37	-21.14
CCC(C(=O)[O-])C(=O)NCC(C1=CC=C(Cl)C=C1)[NH+](C)C	REAL300004447918	0	42	0.0	-48.11	342.37	8.91	-39.20
CC(C)C(C(=O)[O-])C(=O)NCC(C1=CC=C(Cl)C=C1)[NH+](C)C	REAL300004447919	0	45	0.0	-60.27	363.53	8.54	-51.73
C[NH+](C)C(CNC(=O)[C@H]1CCCC[C@H]1C(=O)[O-])C1=CC=C(Cl)C=C1	REAL300004447920	0	49	0.0	-73.39	374.74	10.38	-63.01
C[NH+](C)C(CNC(=O)[C@@H]1C[C@H]1C(=O)[O-])C1=CC=C(Cl)C=C1	REAL300004447922	0	40	0.0	-73.83	334.66	9.09	-64.74
C[NH+](C)C(CNC(=O)C1(C(=O)[O-])CC1C1=CC=CC=C1)C1=CC=C(Cl)C=C1	REAL300004447923	0	50	0.0	-46.94	397.64	12.30	-34.64
C[NH+](C)C(CNC(=O)C1=C(CC(=O)[O-])C2=CC=CC=C2N1)C1=CC=C(Cl)C=C1	REAL300004447924	0	50	0.0	-85.75	413.51	10.32	-75.43
C[NH+](C)C(CNC(=O)CN1C=C(C(=O)[O-])C2=CC=CC=C21)C1=CC=C(Cl)C=C1	REAL300004447925	0	50	0.0	-95.74	419.03	11.71	-84.03
C[NH+](C)C(CNC(=O)C1CC2(CC2C(=O)[O-])C1)C1=CC=C(Cl)C=C1	REAL300004447926	0	47	0.0	-83.20	383.38	9.93	-73.27
C[NH+](C)C(CNC(=O)[C@H]1C[C@@H](C(=O)[O-])C1)C1=CC=C(Cl)C=C1	REAL300004447927	0	43	0.0	-78.73	353.31	8.58	-70.15
CC(C)[C@@]1(C(=O)[O-])C[C@@H]1C(=O)NCC(C1=CC=C(Cl)C=C1)[NH+](C)C	REAL300004447928	0	49	0.0	-80.30	390.95	10.61	-69.69
CC1=CC=C(C(=O)[O-])C=C1C(=O)NCC(C1=CC=C(Cl)C=C1)[NH+](C)C	REAL300004447929	0	46	0.0	-71.25	376.69	10.27	-60.98
C[NH+](C)C(CNC(=O)C1CC(C)(C(=O)[O-])C1)C1=CC=C(Cl)C=C1	REAL300004447930	0	46	0.0	-73.00	370.62	9.00	-64.00
C[NH+](C)C(CNC(=O)C1=C(C(=O)[O-])SC=C1)C1=CC=C(Cl)C=C1	REAL300004447931	0	40	0.0	-80.26	348.15	9.58	-70.68
C[NH+](C)C(CNC(=O)C1=CC(C(=O)[O-])=NN1)C1=CC=C(Cl)C=C1	REAL300004447932	0	40	0.0	-84.87	344.78	6.02	-78.85
CC1=C(C(=O)[O-])C=NC=C1C(=O)NCC(C1=CC=C(Cl)C=C1)[NH+](C)C	REAL300004447933	0	45	0.0	-80.01	363.74	9.27	-70.74
CCCC(C(=O)[O-])C(=O)NCC(C1=CC=C(Cl)C=C1)[NH+](C)C	REAL300004447934	0	45	0.0	-60.19	368.29	8.76	-51.43
CC1=CC(C(=O)[O-])=CC=C1C(=O)NCC(C1=CC=C(Cl)C=C1)[NH+](C)C	REAL300004447935	0	46	0.0	-81.30	376.97	10.31	-70.99
C[NH+](C)C(CNC(=O)C1=CC=C(C(=O)[O-])C=C1Cl)C1=CC=C(Cl)C=C1	REAL300004447936	0	43	0.0	-79.44	373.40	10.09	-69.35
C[NH+](C)C(CNC(=O)C1CC2(CC(C(=O)[O-])C2)C1)C1=CC=C(Cl)C=C1	REAL300004447937	0	50	0.0	-82.29	402.29	10.47	-71.82
COC1=CC(C(=O)[O-])=NC(C(=O)NCC(C2=CC=C(Cl)C=C2)[NH+](C)C)=C1	REAL300004447938	0	46	0.0	-67.22	388.77	7.19	-60.03
CN1C(C(=O)[O-])=CC=C1C(=O)NCC(C1=CC=C(Cl)C=C1)[NH+](C)C	REAL300004447939	0	44	0.0	-80.58	363.47	8.82	-71.76
C[NH+](C)C(CNC(=O)C1(C(=O)[O-])CC=CC1)C1=CC=C(Cl)C=C1	REAL300004447940	0	44	0.0	-45.69	349.54	9.76	-35.93
C[NH+](C)C(CNC(=O)C1=CC=C(CCC(=O)[O-])C=C1)C1=CC=C(Cl)C=C1	REAL300004447941	0	49	0.0	-79.78	401.29	12.05	-67.73
CC1=NNC(C(=O)NCC(C2=CC=C(Cl)C=C2)[NH+](C)C)=C1C(=O)[O-]	REAL300004447942	0	43	0.0	-79.76	356.89	7.43	-72.33
C[NH+](C)C(CNC(=O)CC1(CC(=O)[O-])CC1)C1=CC=C(Cl)C=C1	REAL300004447943	0	46	0.0	-66.45	371.92	9.32	-57.13
C[NH+](C)C(CNC(=O)C1CC2(C1)C(C(=O)[O-])C2(F)F)C1=CC=C(Cl)C=C1	REAL300004447944	0	47	0.0	-77.19	395.10	10.09	-67.10
C[NH+](C)C(CNC(=O)C1=CSC(C(=O)[O-])=N1)C1=CC=C(Cl)C=C1	REAL300004447945	0	39	0.0	-66.21	351.03	6.76	-59.45
COC(C(=O)[O-])C(=O)NCC(C1=CC=C(Cl)C=C1)[NH+](C)C	REAL300004447946	0	40	0.0	-57.71	333.08	8.22	-49.49
C[NH+](C)C(CNC(=O)[C@@]1(C)C[C@H]1C(=O)[O-])C1=CC=C(Cl)C=C1	REAL300004447947	0	43	0.0	-79.15	349.59	9.63	-69.52
CC1=C(C(=O)NCC(C2=CC=C(Cl)C=C2)[NH+](C)C)C=C(C(=O)[O-])S1	REAL300004447948	0	43	0.0	-71.20	370.18	9.43	-61.77
CC1=C(C(=O)[O-])C=CC(F)=C1C(=O)NCC(C1=CC=C(Cl)C=C1)[NH+](C)C	REAL300004447949	0	46	0.0	-70.19	385.90	10.89	-59.30
C[NH+](C)C(CNC(=O)CCC1=CC=CN=C1C(=O)[O-])C1=CC=C(Cl)C=C1	REAL300004447950	0	48	0.0	-79.91	394.03	9.09	-70.82
C[NH+](C)C(CNC(=O)C12CC(C(=O)[O-])(C1)CO2)C1=CC=C(Cl)C=C1	REAL300004447951	0	45	0.0	-74.19	371.47	7.09	-67.10
C[NH+](C)C(CNC(=O)/C=C/C1=CC=C(C(=O)[O-])C=C1)C1=CC=C(Cl)C=C1	REAL300004447952	0	47	0.0	-84.60	395.44	10.79	-73.81
CC1CC1(C(=O)[O-])C(=O)NCC(C1=CC=C(Cl)C=C1)[NH+](C)C	REAL300004447953	0	43	0.0	-55.99	350.16	8.68	-47.31
C[NH+](C)C(CNC(=O)C1(C(=O)[O-])CC2(CCC2)C1)C1=CC=C(Cl)C=C1	REAL300004447954	0	50	0.0	-59.18	391.46	10.38	-48.80
CN1N=CC(C(=O)[O-])=C1C(=O)NCC(C1=CC=C(Cl)C=C1)[NH+](C)C	REAL300004447955	0	43	0.0	-68.82	366.79	7.01	-61.81
C[NH+](C)C(CNC(=O)C1=CC2=C(N1)C(C(=O)[O-])=CS2)C1=CC=C(Cl)C=C1	REAL300004447956	0	44	0.0	-72.94	386.09	8.60	-64.34
C[NH+](C)C(CNC(=O)C1=CC2=C(C=C(C(=O)[O-])S2)N1)C1=CC=C(Cl)C=C1	REAL300004447957	0	44	0.0	-84.03	386.70	8.76	-75.27
C[NH+](C)C(CNC(=O)C1=CC2=C(N1)C(C(=O)[O-])=CO2)C1=CC=C(Cl)C=C1	REAL300004447958	0	44	0.0	-74.73	377.87	7.76	-66.97
CC1=C(C(=O)[O-])C=CC=C1C(=O)NCC(C1=CC=C(Cl)C=C1)[NH+](C)C	REAL300004447959	0	46	0.0	-85.93	370.90	10.16	-75.77
C[NH+](C)C(CNC(=O)C=CC1=CC=C(C(=O)[O-])N=C1)C1=CC=C(Cl)C=C1	REAL300004447960	0	46	0.0	-86.18	391.33	9.00	-77.18
C=C1CCC1(C(=O)[O-])C(=O)NCC(C1=CC=C(Cl)C=C1)[NH+](C)C	REAL300004447961	0	44	0.0	-58.32	362.42	8.97	-49.35
C[NH+](C)C(CNC(=O)C1=CC(C(=O)[O-])=CS1)C1=CC=C(Cl)C=C1	REAL300004447962	0	40	0.0	-84.20	354.57	8.62	-75.58
C[NH+](C)C(CNC(=O)[C@@H]1[C@H]2CC[C@H](O2)[C@@H]1C(=O)[O-])C1=CC=C(Cl)C=C1	REAL300004447963	0	48	0.0	-61.61	381.03	7.88	-53.73
C[NH+](C)C(CNC(=O)C1=CC=CC2=C(C(=O)[O-])C=CC=C12)C1=CC=C(Cl)C=C1	REAL300004447964	0	49	0.0	-87.75	397.14	11.68	-76.07
CC(C)[C@]1(C(=O)NCC(C2=CC=C(Cl)C=C2)[NH+](C)C)C[C@H]1C(=O)[O-]	REAL300004447965	0	49	0.0	-60.36	390.99	9.57	-50.79
CC1=CC(C(=O)[O-])=CC=C1CC(=O)NCC(C1=CC=C(Cl)C=C1)[NH+](C)C	REAL300004447966	0	49	0.0	-90.50	402.41	10.73	-79.77
C[NH+](C)C(CNC(=O)CC1=CC(C(=O)[O-])=CS1)C1=CC=C(Cl)C=C1	REAL300004447967	0	43	0.0	-86.98	377.25	9.41	-77.57
C[NH+](C)C(CNC(=O)CC1=CC=C(C(=O)[O-])C(F)=C1)C1=CC=C(Cl)C=C1	REAL300004447968	0	46	0.0	-92.58	390.25	10.29	-82.29
C[NH+](C)C(CNC(=O)[C@H]1[C@@H](C(=O)[O-])C1(C)C)C1=CC=C(Cl)C=C1	REAL300004447969	0	46	0.0	-71.41	368.05	9.15	-62.26
C[NH+](C)C(CNC(=O)C12CCC(C(=O)[O-])(CC1)CC2)C1=CC=C(Cl)C=C1	REAL300004447970	0	53	0.0	-82.65	404.60	10.49	-72.16
O=C([O-])C1CCC[N@H+](CC(=O)N2CCC(C3=CNC4=CC=C(F)C=C34)CC2)C1	REAL300004448045	0	54	0.0	-48.53	405.55	10.71	-37.82
O=C([O-])C1CCC[N@@H+](CC(=O)N2CCC(C3=CNC4=CC=C(F)C=C34)CC2)C1	REAL300004448045	1	54	0.0	-51.24	413.07	11.18	-40.06
C[NH+]1CCC(OC2=CC=C(CNC(=O)C3=CC=C(C(=O)[O-])C=C3)C=C2)CC1	REAL300004448144	0	51	0.0	-77.62	404.70	9.81	-67.81
C[NH+]1CCC(OC2=CC=C(CNC(=O)C3=CC=CC(OCC(=O)[O-])=C3)C=C2)CC1	REAL300004448145	0	55	0.0	-85.80	435.78	10.07	-75.73
C[NH+]1CCC(OC2=CC=C(CNC(=O)C3=CC=CC(C(=O)[O-])=C3)C=C2)CC1	REAL300004448146	0	51	0.0	-88.59	404.71	9.80	-78.79
C[NH+]1CCC(OC2=CC=C(CNC(=O)C3=CC=C(C(=O)[O-])S3)C=C2)CC1	REAL300004448147	0	48	0.0	-72.17	399.00	8.96	-63.21
C[NH+]1CCC(OC2=CC=C(CNC(=O)C3=CC=CC(C(=O)[O-])=N3)C=C2)CC1	REAL300004448148	0	50	0.0	-70.61	402.82	8.07	-62.54
C[NH+]1CCC(OC2=CC=C(CNC(=O)CCC3=CC=C(C(=O)[O-])C=C3)C=C2)CC1	REAL300004448149	0	57	0.0	-82.70	450.77	11.29	-71.41
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C[NH+]1CCC(OC2=CC=C(CNC(=O)CN3C=C(C(=O)[O-])N=N3)C=C2)CC1	REAL300004448166	0	50	0.0	-92.04	406.53	6.46	-85.58
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C[NH+]1CCC(OC2=CC=C(CNC(=O)C3=CC=C(C(=O)[O-])C=C3)C=C2)CC1	REAL300004448168	0	51	0.0	-77.62	404.70	9.81	-67.81
C[NH+]1CCC(OC2=CC=C(CNC(=O)[C@H]3CC[C@@H](C(=O)[O-])C3)C=C2)CC1	REAL300004448169	0	54	0.0	-85.03	413.16	9.35	-75.68
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C[NH+]1CCC(OC2=CC=C(CNC(=O)C3=C(CC(=O)[O-])OC=C3)C=C2)CC1	REAL300004448171	0	51	0.0	-84.46	407.14	8.70	-75.76
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C[NH+]1CCC(OC2=CC=C(CNC(=O)C34CC(C(=O)[O-])(C3)C4)C=C2)CC1	REAL300004448174	0	52	0.0	-76.61	408.13	9.37	-67.24
C[NH+]1CCC(OC2=CC=C(CNC(=O)C3(C(=O)[O-])CCC3)C=C2)CC1	REAL300004448175	0	51	0.0	-70.99	391.50	8.79	-62.20
C[NH+]1CCC(OC2=CC=C(CNC(=O)C(C)(C)C(=O)[O-])C=C2)CC1	REAL300004448176	0	50	0.0	-84.79	384.46	9.06	-75.73
C[NH+]1CCC(OC2=CC=C(CNC(=O)CC3CCC(C(=O)[O-])CC3)C=C2)CC1	REAL300004448177	0	60	0.0	-85.85	449.50	10.73	-75.12
C[NH+]1CCC(OC2=CC=C(CNC(=O)C34CCC(C(=O)[O-])(CC3)C4)C=C2)CC1	REAL300004448178	0	58	0.0	-85.82	438.88	10.20	-75.62
C[NH+]1CCC(OC2=CC=C(CNC(=O)CC(C)(C)CC(=O)[O-])C=C2)CC1	REAL300004448179	0	56	0.0	-79.07	413.86	9.23	-69.84
C[NH+]1CCC(OC2=CC=C(CNC(=O)CCCC(=O)[O-])C=C2)CC1	REAL300004448180	0	50	0.0	-82.91	391.51	8.41	-74.50
CC(CC(=O)[O-])CC(=O)NCC1=CC=C(OC2CC[NH+](C)CC2)C=C1	REAL300004448181	0	53	0.0	-81.38	404.11	8.85	-72.53
C[NH+]1CCC(OC2=CC=C(CNC(=O)C3=NOC(C(=O)[O-])=C3)C=C2)CC1	REAL300004448182	0	47	0.0	-68.61	385.57	7.37	-61.24
C[NH+]1CCC(OC2=CC=C(CNC(=O)C3(C(=O)[O-])CCCC3)C=C2)CC1	REAL300004448183	0	54	0.0	-73.91	408.87	9.47	-64.44
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C[NH+]1CCC(OC2=CC=C(CNC(=O)C3=CN=CC(C(=O)[O-])=C3)C=C2)CC1	REAL300004448203	0	50	0.0	-80.12	399.87	8.01	-72.11
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C[NH+]1CCC(OC2=CC=C(CNC(=O)CN3C=CC(C(=O)[O-])=N3)C=C2)CC1	REAL300004448205	0	51	0.0	-98.74	410.79	7.97	-90.77
C[NH+]1CCC(OC2=CC=C(CNC(=O)[C@H]3CC[C@H]3C(=O)[O-])C=C2)CC1	REAL300004448206	0	51	0.0	-75.66	394.39	8.73	-66.93
C[NH+]1CCC(OC2=CC=C(CNC(=O)[C@H]3CC[C@@H](CCC(=O)[O-])O3)C=C2)CC1	REAL300004448207	0	58	0.0	-87.97	448.45	9.72	-78.25
C[NH+]1CCC(OC2=CC=C(CNC(=O)CC[C@@H]3C[C@H](C(=O)[O-])CO3)C=C2)CC1	REAL300004448208	0	58	0.0	-81.39	447.54	8.60	-72.79
C[NH+]1CCC(OC2=CC=C(CNC(=O)[C@H]3CC[C@H]3C(=O)[O-])C=C2)CC1	REAL300004448209	0	51	0.0	-75.66	394.39	8.73	-66.93
C[NH+]1CCC(OC2=CC=C(CNC(=O)[C@H]3C[C@H]3C(=O)[O-])C=C2)CC1	REAL300004448210	0	48	0.0	-85.56	379.03	8.30	-77.26
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C[NH+]1CCC(OC2=CC=C(CNC(=O)[C@@H]3C4C=CC(CC4)[C@@H]3C(=O)[O-])C=C2)CC1	REAL300004448212	0	59	0.0	-75.12	436.92	10.73	-64.39
CCC(C(=O)[O-])C(=O)NCC1=CC=C(OC2CC[NH+](C)CC2)C=C1	REAL300004448213	0	50	0.0	-69.97	384.01	8.49	-61.48
CC(C)C(C(=O)[O-])C(=O)NCC1=CC=C(OC2CC[NH+](C)CC2)C=C1	REAL300004448214	0	53	0.0	-72.62	405.57	8.81	-63.81
C[NH+]1CCC(OC2=CC=C(CNC(=O)[C@H]3CCCC[C@H]3C(=O)[O-])C=C2)CC1	REAL300004448215	0	57	0.0	-87.73	418.10	10.56	-77.17
C[NH+]1CCC(OC2=CC=C(CNC(=O)CN3CCCC(C(=O)[O-])C3)C=C2)CC1	REAL300004448216	1	59	0.0	-76.91	443.89	7.85	-69.06
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C[NH+]1CCC(OC2=CC=C(CNC(=O)C3CC4(CC4C(=O)[O-])C3)C=C2)CC1	REAL300004448218	0	55	0.0	-91.15	422.67	10.95	-80.20
C[NH+]1CCC(OC2=CC=C(CNC(=O)[C@H]3C[C@@H](C(=O)[O-])C3)C=C2)CC1	REAL300004448219	0	51	0.0	-84.56	396.47	8.79	-75.77
CC(C)[C@@]1(C(=O)[O-])C[C@@H]1C(=O)NCC1=CC=C(OC2CC[NH+](C)CC2)C=C1	REAL300004448220	0	57	0.0	-89.35	438.32	10.90	-78.45
CC1=CC=C(C(=O)[O-])C=C1C(=O)NCC1=CC=C(OC2CC[NH+](C)CC2)C=C1	REAL300004448221	0	54	0.0	-69.91	420.77	10.47	-59.44
C[NH+]1CCC(OC2=CC=C(CNC(=O)C3CC(C)(C(=O)[O-])C3)C=C2)CC1	REAL300004448222	0	54	0.0	-73.51	413.87	9.21	-64.30
C[NH+]1CCC(OC2=CC=C(CNC(=O)C3=C(C(=O)[O-])SC=C3)C=C2)CC1	REAL300004448223	0	48	0.0	-87.32	393.75	9.65	-77.67
C[NH+]1CCC(OC2=CC=C(CNC(=O)C3=CC(C(=O)[O-])=NN3)C=C2)CC1	REAL300004448224	0	48	0.0	-81.99	388.57	6.21	-75.78
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CCCC(C(=O)[O-])C(=O)NCC1=CC=C(OC2CC[NH+](C)CC2)C=C1	REAL300004448226	0	53	0.0	-70.16	405.51	9.27	-60.89
CC1=CC(C(=O)[O-])=CC=C1C(=O)NCC1=CC=C(OC2CC[NH+](C)CC2)C=C1	REAL300004448227	0	54	0.0	-77.50	421.73	10.53	-66.97
C[NH+]1CCC(OC2=CC=C(CNC(=O)C3CC4(CC(C(=O)[O-])C4)C3)C=C2)CC1	REAL300004448228	0	58	0.0	-80.69	445.66	10.66	-70.03
COC1=CC(C(=O)[O-])=NC(C(=O)NCC2=CC=C(OC3CC[NH+](C)CC3)C=C2)=C1	REAL300004448229	0	54	0.0	-68.45	432.55	7.39	-61.06
CN1C(C(=O)[O-])=CC=C1C(=O)NCC1=CC=C(OC2CC[NH+](C)CC2)C=C1	REAL300004448230	0	52	0.0	-78.27	408.00	9.05	-69.22
C[NH+]1CCC(OC2=CC=C(CNC(=O)C3(C(=O)[O-])CC=CC3)C=C2)CC1	REAL300004448231	0	52	0.0	-73.36	401.18	9.33	-64.03
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CC1=NNC(C(=O)NCC2=CC=C(OC3CC[NH+](C)CC3)C=C2)=C1C(=O)[O-]	REAL300004448233	0	51	0.0	-84.72	400.25	7.61	-77.11
C[NH+]1CCC(OC2=CC=C(CNC(=O)CC3(CC(=O)[O-])CC3)C=C2)CC1	REAL300004448234	0	54	0.0	-78.54	416.09	9.52	-69.02
C[NH+]1CCC(OC2=CC=C(CNC(=O)C3=CSC(C(=O)[O-])=N3)C=C2)CC1	REAL300004448235	0	47	0.0	-67.72	394.37	6.94	-60.78
COC(C(=O)[O-])C(=O)NCC1=CC=C(OC2CC[NH+](C)CC2)C=C1	REAL300004448236	0	48	0.0	-74.30	380.74	7.51	-66.79
C[NH+]1CCC(OC2=CC=C(CNC(=O)[C@@]3(C)C[C@H]3C(=O)[O-])C=C2)CC1	REAL300004448237	0	51	0.0	-79.60	400.08	8.81	-70.79
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C[NH+]1CCC(OC2=CC=C(CNC(=O)CCC3=CC=CN=C3C(=O)[O-])C=C2)CC1	REAL300004448239	0	56	0.0	-87.30	438.69	9.31	-77.99
C[NH+]1CCC(OC2=CC=C(CNC(=O)C34CC(C(=O)[O-])(C3)CO4)C=C2)CC1	REAL300004448240	0	53	0.0	-73.73	414.57	7.39	-66.34
CC(C(=O)[O-])C(=O)NCC1=CC=C(OC2CC[NH+](C)CC2)C=C1	REAL300004448241	0	47	0.0	-83.02	365.80	8.49	-74.53
C[NH+]1CCC(OC2=CC=C(CNC(=O)/C=C/C3=CC=C(C(=O)[O-])C=C3)C=C2)CC1	REAL300004448242	0	55	0.0	-81.79	439.22	10.99	-70.80
CC1CC1(C(=O)[O-])C(=O)NCC1=CC=C(OC2CC[NH+](C)CC2)C=C1	REAL300004448243	0	51	0.0	-65.13	391.18	9.07	-56.06
C[NH+]1CCC(OC2=CC=C(CNC(=O)C3(C(=O)[O-])CC4(CCC4)C3)C=C2)CC1	REAL300004448244	0	58	0.0	-71.14	435.84	10.50	-60.64
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CCC(C)OC1=CC(CNC(=O)C[N@H+]2CCCC(C(=O)[O-])C2)=CC=N1	REAL300004449055	1	52	0.0	-50.88	406.55	6.80	-44.08
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CCOC1=CC=C2OCCC(NC(=O)C[N@H+]3CCCC(C(=O)[O-])C3)C2=C1	REAL300004449187	1	52	0.0	-48.49	386.35	7.45	-41.04
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COC1=CC=C(C(C[NH+](C)C)NC(=O)C2=CC=CC(C(=O)[O-])=C2)C=C1	REAL300004449240	0	47	0.0	-76.09	376.33	8.62	-67.47
COC1=CC=C(C(C[NH+](C)C)NC(=O)C2=CC=C(C(=O)[O-])S2)C=C1	REAL300004449241	0	44	0.0	-65.50	370.61	7.79	-57.71
COC1=CC=C(C(C[NH+](C)C)NC(=O)C2=CC=CC(C(=O)[O-])=N2)C=C1	REAL300004449242	0	46	0.0	-62.73	374.42	6.89	-55.84
COC1=CC=C(C(C[NH+](C)C)NC(=O)CCC2=CC=C(C(=O)[O-])C=C2)C=C1	REAL300004449243	0	53	0.0	-77.04	422.36	10.10	-66.94
COC1=CC=C(C(C[NH+](C)C)NC(=O)C2=CC=NC(C(=O)[O-])=C2)C=C1	REAL300004449244	0	46	0.0	-80.25	370.18	7.17	-73.08
COC1=CC=C(C(C[NH+](C)C)NC(=O)C=CC2=CC=C(C(=O)[O-])C=C2)C=C1	REAL300004449245	0	51	0.0	-77.56	408.60	10.16	-67.40
COC1=CC=C(C(C[NH+](C)C)NC(=O)C2=CC(C(=O)[O-])=CC([N+](=O)[O-])=C2)C=C1	REAL300004449246	0	49	0.0	-71.15	402.25	9.60	-61.55
COC1=CC=C(C(C[NH+](C)C)NC(=O)C2=CC(C(=O)[O-])=CC([N+](=O)[O-])=C2)C=C1	REAL300004449247	0	49	0.0	-71.15	402.25	9.60	-61.55
COC1=CC=C(C(C[NH+](C)C)NC(=O)C2=CC=C(C(=O)[O-])O2)C=C1	REAL300004449248	0	44	0.0	-62.45	362.65	7.03	-55.42
COC1=CC=C(C(C[NH+](C)C)NC(=O)CCC2=CC=CC=C2C(=O)[O-])C=C1	REAL300004449249	0	53	0.0	-55.01	414.03	10.44	-44.57
COC1=CC=C(C(C[NH+](C)C)NC(=O)CC2=CC=CC(C(=O)[O-])=C2)C=C1	REAL300004449250	0	50	0.0	-72.91	400.69	9.25	-63.66
COC1=CC=C(C(C[NH+](C)C)NC(=O)C2CCCC(C(=O)[O-])C2)C=C1	REAL300004449251	0	53	0.0	-73.42	402.20	8.84	-64.58
COC1=CC=C(C(C[NH+](C)C)NC(=O)C2=CC=C(C(=O)[O-])N=C2)C=C1	REAL300004449252	0	46	0.0	-72.85	372.27	6.86	-65.99
COC1=CC=C(C(C[NH+](C)C)NC(=O)C2=CC=C(C(=O)[O-])C=N2)C=C1	REAL300004449253	0	46	0.0	-63.45	374.19	6.92	-56.53
COC1=CC=C(C(C[NH+](C)C)NC(=O)CC(C)(C)CC(=O)[O-])C=C1	REAL300004449254	0	52	0.0	-68.15	385.40	8.07	-60.08
COC1=CC=C(C(C[NH+](C)C)NC(=O)C2=CC=C(C(=O)[O-])C=C2F)C=C1	REAL300004449255	0	47	0.0	-72.62	379.37	9.21	-63.41
COC1=CC=C(C(C[NH+](C)C)NC(=O)C2=CN=C(C(=O)[O-])C=N2)C=C1	REAL300004449256	0	45	0.0	-65.40	369.29	5.02	-60.38
COC1=CC=C(C(C[NH+](C)C)NC(=O)[C@H]2CC[C@H](C(=O)[O-])CC2)C=C1	REAL300004449257	0	53	0.0	-74.98	402.81	9.52	-65.46
COC1=CC=C(C(C[NH+](C)C)NC(=O)C2CCC(C(=O)[O-])CC2)C=C1	REAL300004449258	0	53	0.0	-73.81	398.14	8.95	-64.86
COC1=CC=C(C(C[NH+](C)C)NC(=O)CC2=CC=C(C(=O)[O-])C=C2)C=C1	REAL300004449259	0	50	0.0	-84.08	398.75	9.62	-74.46
COC1=CC=C(C(C[NH+](C)C)NC(=O)CN2C=C(C(=O)[O-])N=N2)C=C1	REAL300004449260	0	46	0.0	-79.66	378.59	5.31	-74.35
COC1=CC=C(C(C[NH+](C)C)NC(=O)C2=CC=C(C(=O)[O-])C(C)=N2)C=C1	REAL300004449261	0	49	0.0	-61.80	388.08	7.91	-53.89
COC1=CC=C(C(C[NH+](C)C)NC(=O)C2=CC=C(C(=O)[O-])C=C2)C=C1	REAL300004449262	0	47	0.0	-74.47	375.51	9.27	-65.20
COC1=CC=C(C(C[NH+](C)C)NC(=O)[C@H]2CC[C@@H](C(=O)[O-])C2)C=C1	REAL300004449263	0	50	0.0	-72.86	379.04	8.51	-64.35
COC1=CC=C(C(C[NH+](C)C)NC(=O)C2=CC=CC(CC(=O)[O-])=C2)C=C1	REAL300004449264	0	50	0.0	-69.02	398.51	9.38	-59.64
COC1=CC=C(C(C[NH+](C)C)NC(=O)C2=C(CC(=O)[O-])OC=C2)C=C1	REAL300004449265	0	47	0.0	-58.37	376.29	7.83	-50.54
COC1=CC=C(C(C[NH+](C)C)NC(=O)C2=C(CC(=O)[O-])OC=C2C)C=C1	REAL300004449266	0	50	0.0	-60.73	403.74	8.83	-51.90
COC1=CC=C(C(C[NH+](C)C)NC(=O)C2=CC(C(=O)[O-])=CC=N2)C=C1	REAL300004449267	0	46	0.0	-65.69	373.91	6.90	-58.79
COC1=CC=C(C(C[NH+](C)C)NC(=O)CC2CCC(C(=O)[O-])CC2)C=C1	REAL300004449268	0	56	0.0	-74.44	421.09	9.55	-64.89
COC1=CC=C(C(C[NH+](C)C)NC(=O)CC(C)(C)CC(=O)[O-])C=C1	REAL300004449269	0	52	0.0	-68.15	385.40	8.07	-60.08
COC1=CC=C(C(C[NH+](C)C)NC(=O)CCCC(=O)[O-])C=C1	REAL300004449270	0	46	0.0	-69.50	363.05	7.24	-62.26
COC1=CC=C(C(C[NH+](C)C)NC(=O)CC(C)CC(=O)[O-])C=C1	REAL300004449271	0	49	0.0	-76.88	378.60	8.37	-68.51
COC1=CC=C(C(C[NH+](C)C)NC(=O)C2=CC=NC3=C(C(=O)[O-])C=NN32)C=C1	REAL300004449272	0	49	0.0	-75.92	400.40	8.56	-67.36
COC1=CC=C(C(C[NH+](C)C)NC(=O)C2=C(CC(=O)[O-])C3=CC=CC=C3N2)C=C1	REAL300004449273	0	54	0.0	-72.88	428.46	9.31	-63.57
COC1=CC=C(C(C[NH+](C)C)NC(=O)C2=NOC(C(=O)[O-])=C2)C=C1	REAL300004449274	0	43	0.0	-58.18	354.96	6.52	-51.66
COC1=CC=C(C(C[NH+](C)C)NC(=O)C2=C(C)OC(C(=O)[O-])=C2)C=C1	REAL300004449275	0	47	0.0	-66.30	382.34	8.46	-57.84
COC1=CC=C(C(C[NH+](C)C)NC(=O)C2=CC(C)=C(C(=O)[O-])O2)C=C1	REAL300004449276	0	47	0.0	-61.08	379.88	8.24	-52.84
COC1=CC=C(C(C[NH+](C)C)NC(=O)CN2C=C(C(=O)[O-])C=N2)C=C1	REAL300004449277	0	47	0.0	-79.24	380.41	7.22	-72.02
COC1=CC=C(C(C[NH+](C)C)NC(=O)C2=CC=C(C=CC(=O)[O-])O2)C=C1	REAL300004449278	0	48	0.0	-67.11	396.33	8.22	-58.89
COC1=CC=C(C(C[NH+](C)C)NC(=O)C2=CC=C(OCC(=O)[O-])C=C2)C=C1	REAL300004449279	0	51	0.0	-71.44	407.76	8.94	-62.50
COC1=CC=C(C(C[NH+](C)C)NC(=O)CCSCC(=O)[O-])C=C1	REAL300004449280	0	47	0.0	-73.68	389.02	8.51	-65.17
COC1=CC=C(C(C[NH+](C)C)NC(=O)C2=CC=C(C(=O)[O-])C=N2)C=C1	REAL300004449281	0	46	0.0	-63.45	374.19	6.92	-56.53
COC1=CC=C(C(C[NH+](C)C)NC(=O)COCC(=O)[O-])C=C1	REAL300004449282	0	44	0.0	-77.67	358.13	7.14	-70.53
COC1=CC=C(C(C[NH+](C)C)NC(=O)C2=CC(C(=O)[O-])=NN2C)C=C1	REAL300004449283	0	47	0.0	-83.85	377.20	7.10	-76.75
COC1=CC=C(C(C[NH+](C)C)NC(=O)[C@H]2C[C@@H](C)[C@H](C(=O)[O-])O2)C=C1	REAL300004449284	0	51	0.0	-71.41	398.66	8.11	-63.30
COC1=CC=C(C(C[NH+](C)C)NC(=O)C2=CC=C(CC(=O)[O-])C=C2)C=C1	REAL300004449285	0	50	0.0	-71.90	397.70	10.04	-61.86
COC1=CC=C(C(C[NH+](C)C)NC(=O)C2=CC=C(C=CC(=O)[O-])C=C2)C=C1	REAL300004449286	0	51	0.0	-76.94	407.59	10.55	-66.39
COC1=CC=C(C(C[NH+](C)C)NC(=O)C=CC2=CC(C(=O)[O-])=CO2)C=C1	REAL300004449287	0	48	0.0	-71.45	395.44	8.09	-63.36
COC1=CC=C(C(C[NH+](C)C)NC(=O)COCC2=C(C(=O)[O-])N=CO2)C=C1	REAL300004449288	0	50	0.0	-73.39	409.06	4.34	-69.05
COC1=CC=C(C(C[NH+](C)C)NC(=O)C=CC2=CC=C(C(=O)[O-])O2)C=C1	REAL300004449289	0	48	0.0	-71.19	399.79	9.14	-62.05
COC1=CC=C(C(C[NH+](C)C)NC(=O)[C@H]2CC[C@@H](C(=O)[O-])C2)C=C1	REAL300004449290	0	50	0.0	-72.86	379.04	8.51	-64.35
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COC1=CC=C(C(C[NH+](C)C)NC(=O)C2=CN=CC(C(=O)[O-])=C2)C=C1	REAL300004449292	0	46	0.0	-70.38	369.26	7.14	-63.24
COC1=CC=C(C(C[NH+](C)C)NC(=O)C2=CC(C(=O)[O-])=CN=C2C)C=C1	REAL300004449293	0	49	0.0	-60.68	384.66	7.84	-52.84
COC1=CC=C(C(C[NH+](C)C)NC(=O)CN2C=CC(C(=O)[O-])=N2)C=C1	REAL300004449294	0	47	0.0	-85.97	382.09	6.75	-79.22
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CCC(C(=O)[O-])C(=O)NC(C[NH+](C)C)C1=CC=C(OC)C=C1	REAL300004449303	0	46	0.0	-54.53	358.58	7.82	-46.71
COC1=CC=C(C(C[NH+](C)C)NC(=O)C(C(=O)[O-])C(C)C)C=C1	REAL300004449304	0	49	0.0	-37.20	362.79	7.96	-29.24
COC1=CC=C(C(C[NH+](C)C)NC(=O)[C@H]2CCCC[C@H]2C(=O)[O-])C=C1	REAL300004449305	0	53	0.0	-61.23	392.18	9.95	-51.28
COC1=CC=C(C(C[NH+](C)C)NC(=O)CN2CCCC(C(=O)[O-])C2)C=C1	REAL300004449306	1	55	0.0	-69.63	415.95	6.70	-62.93
COC1=CC=C(C(C[NH+](C)C)NC(=O)[C@@H]2C[C@H]2C(=O)[O-])C=C1	REAL300004449307	0	44	0.0	-63.78	351.87	7.79	-55.99
COC1=CC=C(C(C[NH+](C)C)NC(=O)C2=C(CC(=O)[O-])C3=CC=CC=C3N2)C=C1	REAL300004449308	0	54	0.0	-72.88	428.46	9.31	-63.57
COC1=CC=C(C(C[NH+](C)C)NC(=O)CN2C=C(C(=O)[O-])C3=CC=CC=C32)C=C1	REAL300004449309	0	54	0.0	-85.29	434.79	10.78	-74.51
COC1=CC=C(C(C[NH+](C)C)NC(=O)C2CC3(CC3C(=O)[O-])C2)C=C1	REAL300004449310	0	51	0.0	-72.50	400.56	9.06	-63.44
COC1=CC=C(C(C[NH+](C)C)NC(=O)[C@H]2C[C@@H](C(=O)[O-])C2)C=C1	REAL300004449311	0	47	0.0	-61.72	363.80	7.90	-53.82
COC1=CC=C(C(C[NH+](C)C)NC(=O)[C@H]2C[C@]2(C(=O)[O-])C(C)C)C=C1	REAL300004449312	0	53	0.0	-64.53	402.54	10.07	-54.46
COC1=CC=C(C(C[NH+](C)C)NC(=O)C2=CC(C(=O)[O-])=CC=C2C)C=C1	REAL300004449313	0	50	0.0	-64.13	392.47	9.33	-54.80
COC1=CC=C(C(C[NH+](C)C)NC(=O)C2CC(C)(C(=O)[O-])C2)C=C1	REAL300004449314	0	50	0.0	-62.80	388.36	8.72	-54.08
COC1=CC=C(C(C[NH+](C)C)NC(=O)C2=CC(C(=O)[O-])=NN2)C=C1	REAL300004449315	0	44	0.0	-74.87	360.66	5.07	-69.80
COC1=CC=C(C(C[NH+](C)C)NC(=O)C2=CN=CC(C(=O)[O-])=C2C)C=C1	REAL300004449316	0	49	0.0	-69.17	380.74	7.36	-61.81
CCCC(C(=O)[O-])C(=O)NC(C[NH+](C)C)C1=CC=C(OC)C=C1	REAL300004449317	0	49	0.0	-54.67	380.08	8.58	-46.09
COC1=CC=C(C(C[NH+](C)C)NC(=O)C2=CC=C(C(=O)[O-])C=C2C)C=C1	REAL300004449318	0	50	0.0	-74.13	391.56	9.83	-64.30
COC1=CC=C(C(C[NH+](C)C)NC(=O)C2=CC=C(C(=O)[O-])C=C2Cl)C=C1	REAL300004449319	0	47	0.0	-71.71	387.33	9.65	-62.06
COC1=CC=C(C(C[NH+](C)C)NC(=O)C2CC3(CC(C(=O)[O-])C3)C2)C=C1	REAL300004449320	0	54	0.0	-76.64	415.74	9.99	-66.65
COC1=CC=C(C(C[NH+](C)C)NC(=O)C2=CC(OC)=CC(C(=O)[O-])=N2)C=C1	REAL300004449321	0	50	0.0	-56.29	401.93	6.56	-49.73
COC1=CC=C(C(C[NH+](C)C)NC(=O)C2=CC=C(C(=O)[O-])N2C)C=C1	REAL300004449322	0	48	0.0	-68.98	375.09	8.19	-60.79
COC1=CC=C(C(C[NH+](C)C)NC(=O)C2=CC=C(CCC(=O)[O-])C=C2)C=C1	REAL300004449323	0	53	0.0	-74.09	419.09	10.85	-63.24
COC1=CC=C(C(C[NH+](C)C)NC(=O)CC2(CC(=O)[O-])CC2)C=C1	REAL300004449324	0	50	0.0	-56.79	384.94	8.28	-48.51
COC1=CC=C(C(C[NH+](C)C)NC(=O)C2CC3(C2)C(C(=O)[O-])C3(F)F)C=C1	REAL300004449325	0	51	0.0	-67.71	410.32	9.14	-58.57
COC1=CC=C(C(C[NH+](C)C)NC(=O)C2=CSC(C(=O)[O-])=N2)C=C1	REAL300004449326	0	43	0.0	-59.71	366.45	5.79	-53.92
COC1=CC=C(C(C[NH+](C)C)NC(=O)C(OC)C(=O)[O-])C=C1	REAL300004449327	0	44	0.0	-57.83	352.61	6.34	-51.49
COC1=CC=C(C(C[NH+](C)C)NC(=O)[C@@]2(C)C[C@H]2C(=O)[O-])C=C1	REAL300004449328	0	47	0.0	-69.92	364.21	9.20	-60.72
COC1=CC=C(C(C[NH+](C)C)NC(=O)C2=C(C)SC(C(=O)[O-])=C2)C=C1	REAL300004449329	0	47	0.0	-61.45	384.53	8.79	-52.66
COC1=CC=C(C(C[NH+](C)C)NC(=O)C2=CC3=C(C(=O)[O-])C=CC=C3S2)C=C1	REAL300004449330	0	50	0.0	-73.85	411.56	9.91	-63.94
COC1=CC=C(C(C[NH+](C)C)NC(=O)CCC2=CC=CN=C2C(=O)[O-])C=C1	REAL300004449331	0	52	0.0	-76.80	410.01	8.69	-68.11
COC1=CC=C(C(C[NH+](C)C)NC(=O)/C=C/C2=CC=C(C(=O)[O-])C=C2)C=C1	REAL300004449332	0	51	0.0	-77.58	408.60	10.15	-67.43
COC1=CC=C(C(C[NH+](C)C)NC(=O)C2=CC3=C(N2)C(C(=O)[O-])=CS3)C=C1	REAL300004449333	0	48	0.0	-65.48	401.43	7.64	-57.84
COC1=CC=C(C(C[NH+](C)C)NC(=O)C2=CC3=C(C=C(C(=O)[O-])S3)N2)C=C1	REAL300004449334	0	48	0.0	-74.28	402.07	7.78	-66.50
COC1=CC=C(C(C[NH+](C)C)NC(=O)C2=CC3=C(N2)C(C(=O)[O-])=CO3)C=C1	REAL300004449335	0	48	0.0	-66.52	392.84	6.77	-59.75
COC1=CC=C(C(C[NH+](C)C)NC(=O)C2=CC=CC(C(=O)[O-])=C2C)C=C1	REAL300004449336	0	50	0.0	-73.24	382.84	9.47	-63.77
COC1=CC=C(C(C[NH+](C)C)NC(=O)C=CC2=CC=C(C(=O)[O-])N=C2)C=C1	REAL300004449337	0	50	0.0	-77.83	406.52	8.04	-69.79
COC1=CC=C(C(C[NH+](C)C)NC(=O)C2=CC(C(=O)[O-])=CS2)C=C1	REAL300004449338	0	44	0.0	-72.58	370.00	7.67	-64.91
COC1=CC=C(C(C[NH+](C)C)NC(=O)[C@@H]2[C@H]3CC[C@H](O3)[C@@H]2C(=O)[O-])C=C1	REAL300004449339	0	52	0.0	-59.13	388.86	8.03	-51.10
COC1=CC=C(C(C[NH+](C)C)NC(=O)C2=CC=CC3=C(C(=O)[O-])C=CC=C23)C=C1	REAL300004449340	0	53	0.0	-78.89	406.80	10.96	-67.93
COC1=CC=C(C(C[NH+](C)C)NC(=O)[C@@]2(C(C)C)C[C@H]2C(=O)[O-])C=C1	REAL300004449341	0	53	0.0	-65.95	402.21	9.21	-56.74
COC1=CC=C(C(C[NH+](C)C)NC(=O)CC2=CC=C(C(=O)[O-])C=C2C)C=C1	REAL300004449342	0	53	0.0	-81.24	417.39	9.72	-71.52
COC1=CC=C(C(C[NH+](C)C)NC(=O)CC2=CC(C(=O)[O-])=CS2)C=C1	REAL300004449343	0	47	0.0	-74.72	389.88	8.89	-65.83
COC1=CC=C(C(C[NH+](C)C)NC(=O)CC2=CC=C(C(=O)[O-])C(F)=C2)C=C1	REAL300004449344	0	50	0.0	-90.87	404.71	9.96	-80.91
COC1=CC=C(C(C[NH+](C)C)NC(=O)[C@H]2[C@@H](C(=O)[O-])C2(C)C)C=C1	REAL300004449345	0	50	0.0	-61.98	378.34	8.43	-53.55
O=C(C[N@H+]1CCCC(C(=O)[O-])C1)NCC1=NC(CN2CCCCC2)=NO1	REAL300004449447	1	53	0.0	-51.98	404.93	3.48	-48.50
O=C(C[N@@H+]1CCCC(C(=O)[O-])C1)NCC1=NC(CN2CCCCC2)=NO1	REAL300004449447	1	53	0.0	-49.09	399.79	3.79	-45.30
O=C(C[N@H+]1CCCC(C(=O)[O-])C1)NC1CCCC12CCOCC2	REAL300004449555	0	51	0.0	-48.78	357.71	7.33	-41.45
O=C(C[N@@H+]1CCCC(C(=O)[O-])C1)NC1CCCC12CCOCC2	REAL300004449555	1	51	0.0	-48.11	363.21	7.29	-40.82
O=C([O-])C1CCC[N@@H+](CC(=O)NC[C@H](O)C2=CC=CC(Br)=C2)C1	REAL300004449701	0	44	0.0	-49.09	360.75	5.71	-43.38
O=C([O-])C1CCC[N@H+](CC(=O)NC[C@H](O)C2=CC=CC(Br)=C2)C1	REAL300004449701	1	44	0.0	-47.88	358.84	5.27	-42.61
O=C([O-])C1CCC[N@H+](CC(=O)NCC(C2=NNC=N2)C2=CC=CC=C2)C1	REAL300004449826	0	49	0.0	-51.29	388.31	8.72	-42.57
O=C([O-])C1CCC[N@@H+](CC(=O)NCC(C2=NNC=N2)C2=CC=CC=C2)C1	REAL300004449826	1	49	0.0	-50.41	382.12	8.69	-41.72
O=C([O-])C1CCC[N@H+](CC(=O)NCC(C2=NN=CN2)C2=CC=CC=C2)C1	REAL300004449826	1	49	0.0	-52.01	383.92	9.12	-42.89
O=C([O-])C1CCC[N@@H+](CC(=O)NCC(C2=NN=CN2)C2=CC=CC=C2)C1	REAL300004449826	1	49	0.0	-48.72	377.69	9.12	-39.60
O=C([O-])C1CCC[N@H+](CC(=O)NCC2(C(F)(F)F)CC2)C1	REAL300004449922	0	40	0.0	-48.19	324.79	6.81	-41.38
O=C([O-])C1CCC[N@@H+](CC(=O)NCC2(C(F)(F)F)CC2)C1	REAL300004449922	1	40	0.0	-47.43	323.26	6.99	-40.44
O=C([O-])C1CCC[N@H+](CC(=O)NC2(CC3=CC=C(Cl)C=C3)CCOC2)C1	REAL300004450018	0	51	0.0	-46.17	391.75	8.64	-37.53
O=C([O-])C1CCC[N@@H+](CC(=O)NC2(CC3=CC=C(Cl)C=C3)CCOC2)C1	REAL300004450018	1	51	0.0	-49.00	397.48	8.61	-40.39
CC(C)(CNC(=O)C[N@@H+]1CCCC(C(=O)[O-])C1)C(F)(F)F	REAL300004450095	0	42	0.0	-51.40	322.92	6.85	-44.55
CC(C)(CNC(=O)C[N@H+]1CCCC(C(=O)[O-])C1)C(F)(F)F	REAL300004450095	1	42	0.0	-47.95	321.77	6.41	-41.54
CN1C2=CC=C(CNC(=O)C[N@@H+]3CCCC(C(=O)[O-])C3)C=C2N=C1C1CC1	REAL300004450205	0	53	0.0	-51.36	409.85	10.08	-41.28
CN1C2=CC=C(CNC(=O)C[N@H+]3CCCC(C(=O)[O-])C3)C=C2N=C1C1CC1	REAL300004450205	1	53	0.0	-53.64	416.05	10.10	-43.54
O=C([O-])C1CCC[N@H+](CC(=O)N2[C@@H]3CC[C@H]2C[C@@H](C2=CC=CC=C2)C3)C1	REAL300004450332	0	54	0.0	-49.42	366.79	11.25	-38.17
O=C([O-])C1CCC[N@@H+](CC(=O)N2[C@@H]3CC[C@H]2C[C@@H](C2=CC=CC=C2)C3)C1	REAL300004450332	1	54	0.0	-46.25	372.26	11.22	-35.03
CN1C=C2C(=N1)CCCC2NC(=O)C[N@@H+]1CCCC(C(=O)[O-])C1	REAL300004450449	0	47	0.0	-52.62	356.61	6.86	-45.76
CN1C=C2C(=N1)CCCC2NC(=O)C[N@H+]1CCCC(C(=O)[O-])C1	REAL300004450449	1	47	0.0	-53.23	357.38	6.84	-46.39
O=C([O-])C1CCC[N@@H+](CC(=O)NC[C@@H](O)C2=CC=CC(Br)=C2)C1	REAL300004450566	0	44	0.0	-49.23	361.24	5.62	-43.61
O=C([O-])C1CCC[N@H+](CC(=O)NC[C@@H](O)C2=CC=CC(Br)=C2)C1	REAL300004450566	1	44	0.0	-50.81	367.46	5.64	-45.17
O=C([O-])C1CCC[N@@H+](CC(=O)NCC2CCC3(CCOCC3)C2O)C1	REAL300004450686	0	55	0.0	-50.65	388.98	4.63	-46.02
O=C([O-])C1CCC[N@H+](CC(=O)NCC2CCC3(CCOCC3)C2O)C1	REAL300004450686	1	55	0.0	-52.13	398.76	4.40	-47.73
CC(CCNS(=O)(=O)C1=CC=CC=C1)NC(=O)C[N@@H+]1CCCC(C(=O)[O-])C1	REAL300004450803	0	54	0.0	-56.84	433.55	5.52	-51.32
CC(CCNS(=O)(=O)C1=CC=CC=C1)NC(=O)C[N@H+]1CCCC(C(=O)[O-])C1	REAL300004450803	1	54	0.0	-56.23	428.06	5.56	-50.67
CC1=NC2=CC(CNC(=O)C[N@@H+]3CCCC(C(=O)[O-])C3)=CC=C2N1C1CC1	REAL300004450914	0	53	0.0	-51.07	410.26	10.09	-40.98
CC1=NC2=CC(CNC(=O)C[N@H+]3CCCC(C(=O)[O-])C3)=CC=C2N1C1CC1	REAL300004450914	1	53	0.0	-53.71	414.34	10.04	-43.67
CCC1=NC2=CC(CNC(=O)C[N@@H+]3CCCC(C(=O)[O-])C3)=CC=C2N1C1CC1	REAL300004451038	0	56	0.0	-52.97	429.45	10.63	-42.34
CCC1=NC2=CC(CNC(=O)C[N@H+]3CCCC(C(=O)[O-])C3)=CC=C2N1C1CC1	REAL300004451038	1	56	0.0	-53.51	435.69	10.65	-42.86
CC(C)N(CCOCCO)C(=O)C[N@@H+]1CCCC(C(=O)[O-])C1	REAL300004451123	0	50	0.0	-50.08	369.98	5.01	-45.07
CC(C)N(CCOCCO)C(=O)C[N@H+]1CCCC(C(=O)[O-])C1	REAL300004451123	1	50	0.0	-46.78	364.75	5.34	-41.44
O=C([O-])C1CCC[N@H+](CC(=O)NCCC2=NC(C3=CC=C(Cl)C=C3)=NN2)C1	REAL300004451224	0	49	0.0	-53.43	402.52	8.16	-45.27
O=C([O-])C1CCC[N@@H+](CC(=O)NCCC2=NC(C3=CC=C(Cl)C=C3)=NN2)C1	REAL300004451224	1	49	0.0	-57.71	404.43	8.61	-49.10
O=C([O-])C1CCC[N@H+](CC(=O)NCCC2=NN=C(C3=CC=C(Cl)C=C3)N2)C1	REAL300004451224	1	49	0.0	-55.80	401.04	8.48	-47.32
O=C([O-])C1CCC[N@@H+](CC(=O)NCCC2=NN=C(C3=CC=C(Cl)C=C3)N2)C1	REAL300004451224	1	49	0.0	-61.33	402.95	8.92	-52.41
CN1C=C(CN(CCN2C=CN=C2)C(=O)C[N@@H+]2CCCC(C(=O)[O-])C2)C=N1	REAL300004451341	0	53	0.0	-56.24	408.76	10.21	-46.03
CN1C=C(CN(CCN2C=CN=C2)C(=O)C[N@H+]2CCCC(C(=O)[O-])C2)C=N1	REAL300004451341	1	53	0.0	-58.14	413.33	10.83	-47.31
O=C([O-])C1CCC[N@H+](CC(=O)NC2CCCCCC2C2=CC=C(Cl)C=C2)C1	REAL300004451458	0	56	0.0	-51.39	413.48	12.44	-38.95
O=C([O-])C1CCC[N@@H+](CC(=O)NC2CCCCCC2C2=CC=C(Cl)C=C2)C1	REAL300004451458	1	56	0.0	-45.56	412.42	11.95	-33.61
CNS(=O)(=O)C1=CC=CC2=C1CCN(C(=O)C[N@@H+]1CCCC(C(=O)[O-])C1)C2	REAL300004451559	0	52	0.0	-57.52	402.84	6.02	-51.50
CNS(=O)(=O)C1=CC=CC2=C1CCN(C(=O)C[N@H+]1CCCC(C(=O)[O-])C1)C2	REAL300004451559	1	52	0.0	-58.18	402.77	6.01	-52.17
CC1=CC=C(C[N@H+]2CCC(CN(C)C(=O)C3=CC=C(C(=O)[O-])C=C3)C2)S1	REAL300004451592	0	50	0.0	-76.22	400.12	11.70	-64.52
CC1=CC=C(C[N@@H+]2CCC(CN(C)C(=O)C3=CC=C(C(=O)[O-])C=C3)C2)S1	REAL300004451592	1	50	0.0	-74.49	400.67	11.80	-62.69
CC1=CC=C(C[N@H+]2CCC(CN(C)C(=O)C3=CC=CC(C(=O)[O-])=C3)C2)S1	REAL300004451593	0	50	0.0	-82.30	400.86	11.69	-70.61
CC1=CC=C(C[N@@H+]2CCC(CN(C)C(=O)C3=CC=CC(C(=O)[O-])=C3)C2)S1	REAL300004451593	1	50	0.0	-83.18	399.72	11.68	-71.50
CC1=CC=C(C[N@H+]2CCC(CN(C)C(=O)C3=CC=C(C(=O)[O-])S3)C2)S1	REAL300004451594	0	47	0.0	-74.59	395.02	10.80	-63.79
CC1=CC=C(C[N@@H+]2CCC(CN(C)C(=O)C3=CC=C(C(=O)[O-])S3)C2)S1	REAL300004451594	1	47	0.0	-72.54	391.78	10.83	-61.71
CC1=CC=C(C[N@H+]2CCC(CN(C)C(=O)C3=CC=CC(C(=O)[O-])=N3)C2)S1	REAL300004451595	0	49	0.0	-66.33	397.43	10.96	-55.37
CC1=CC=C(C[N@@H+]2CCC(CN(C)C(=O)C3=CC=CC(C(=O)[O-])=N3)C2)S1	REAL300004451595	1	49	0.0	-65.62	396.54	10.92	-54.70
CC1=CC=C(C[N@H+]2CCC(CN(C)C(=O)C3=CC=NC(C(=O)[O-])=C3)C2)S1	REAL300004451596	0	49	0.0	-84.84	396.84	9.95	-74.89
CC1=CC=C(C[N@@H+]2CCC(CN(C)C(=O)C3=CC=NC(C(=O)[O-])=C3)C2)S1	REAL300004451596	1	49	0.0	-72.66	397.83	9.96	-62.70
CC1=CC=C(C[N@H+]2CCC(CN(C)C(=O)C=CC3=CC=C(C(=O)[O-])C=C3)C2)S1	REAL300004451597	0	54	0.0	-77.81	438.48	13.30	-64.51
CC1=CC=C(C[N@@H+]2CCC(CN(C)C(=O)C=CC3=CC=C(C(=O)[O-])C=C3)C2)S1	REAL300004451597	1	54	0.0	-76.76	436.49	13.36	-63.40
CC1=CC=C(C[N@H+]2CCC(CN(C)C(=O)C3=CC=C(C(=O)[O-])O3)C2)S1	REAL300004451598	0	47	0.0	-67.63	385.99	10.53	-57.10
CC1=CC=C(C[N@@H+]2CCC(CN(C)C(=O)C3=CC=C(C(=O)[O-])O3)C2)S1	REAL300004451598	1	47	0.0	-59.36	388.23	10.62	-48.74
CC1=CC=C(C[N@H+]2CCC(CN(C)C(=O)CC3=CC=CC(C(=O)[O-])=C3)C2)S1	REAL300004451599	0	53	0.0	-80.18	428.02	12.77	-67.41
CC1=CC=C(C[N@@H+]2CCC(CN(C)C(=O)CC3=CC=CC(C(=O)[O-])=C3)C2)S1	REAL300004451599	1	53	0.0	-83.47	428.32	12.77	-70.70
CC1=CC=C(C[N@H+]2CCC(CN(C)C(=O)C3(C(=O)[O-])CC3)C2)S1	REAL300004451600	0	47	0.0	-64.56	375.47	10.33	-54.23
CC1=CC=C(C[N@@H+]2CCC(CN(C)C(=O)C3(C(=O)[O-])CC3)C2)S1	REAL300004451600	1	47	0.0	-61.32	375.92	10.30	-51.02
CC1=CC=C(C[N@H+]2CCC(CN(C)C(=O)C3(C(=O)[O-])CC3)C2)S1	REAL300004451601	0	47	0.0	-64.56	375.47	10.33	-54.23
CC1=CC=C(C[N@@H+]2CCC(CN(C)C(=O)C3(C(=O)[O-])CC3)C2)S1	REAL300004451601	1	47	0.0	-61.32	375.92	10.30	-51.02
CC1=CC=C(C[N@H+]2CCC(CN(C)C(=O)C3CCCC(C(=O)[O-])C3)C2)S1	REAL300004451602	0	56	0.0	-80.82	424.22	12.01	-68.81
CC1=CC=C(C[N@@H+]2CCC(CN(C)C(=O)C3CCCC(C(=O)[O-])C3)C2)S1	REAL300004451602	1	56	0.0	-77.54	425.39	12.16	-65.38
CC1=CC=C(C[N@H+]2CCC(CN(C)C(=O)C3=CC=C(C(=O)[O-])N=C3)C2)S1	REAL300004451603	0	49	0.0	-78.51	396.07	9.91	-68.60
CC1=CC=C(C[N@@H+]2CCC(CN(C)C(=O)C3=CC=C(C(=O)[O-])N=C3)C2)S1	REAL300004451603	1	49	0.0	-75.73	395.68	9.75	-65.98
CC1=CC=C(C[N@H+]2CCC(CN(C)C(=O)C3=CC=C(C(=O)[O-])C=N3)C2)S1	REAL300004451604	0	49	0.0	-68.18	397.99	10.99	-57.19
CC1=CC=C(C[N@@H+]2CCC(CN(C)C(=O)C3=CC=C(C(=O)[O-])C=N3)C2)S1	REAL300004451604	1	49	0.0	-66.61	397.47	11.05	-55.56
CC1=CC=C(C[N@H+]2CCC(CN(C)C(=O)CC(C)(C)CC(=O)[O-])C2)S1	REAL300004451605	0	55	0.0	-72.86	412.49	11.53	-61.33
CC1=CC=C(C[N@@H+]2CCC(CN(C)C(=O)CC(C)(C)CC(=O)[O-])C2)S1	REAL300004451605	1	55	0.0	-69.98	411.98	11.60	-58.38
CC1=CC=C(C[N@H+]2CCC(CN(C)C(=O)C3=CC=C(C(=O)[O-])C=C3F)C2)S1	REAL300004451606	0	50	0.0	-74.39	403.37	11.79	-62.60
CC1=CC=C(C[N@@H+]2CCC(CN(C)C(=O)C3=CC=C(C(=O)[O-])C=C3F)C2)S1	REAL300004451606	1	50	0.0	-72.64	401.84	11.77	-60.87
CC1=CC=C(C[N@H+]2CCC(CN(C)C(=O)C3=CN=C(C(=O)[O-])C=N3)C2)S1	REAL300004451607	0	48	0.0	-70.84	393.56	9.12	-61.72
CC1=CC=C(C[N@@H+]2CCC(CN(C)C(=O)C3=CN=C(C(=O)[O-])C=N3)C2)S1	REAL300004451607	1	48	0.0	-70.24	394.25	9.09	-61.15
CC1=CC=C(C[N@H+]2CCC(CN(C)C(=O)[C@H]3CC[C@H](C(=O)[O-])CC3)C2)S1	REAL300004451608	0	56	0.0	-74.13	425.15	12.07	-62.06
CC1=CC=C(C[N@@H+]2CCC(CN(C)C(=O)[C@H]3CC[C@H](C(=O)[O-])CC3)C2)S1	REAL300004451608	1	56	0.0	-73.05	426.40	12.01	-61.04
CC1=CC=C(C[N@H+]2CCC(CN(C)C(=O)C3CCC(C(=O)[O-])CC3)C2)S1	REAL300004451609	0	56	0.0	-74.83	426.04	12.09	-62.74
CC1=CC=C(C[N@@H+]2CCC(CN(C)C(=O)C3CCC(C(=O)[O-])CC3)C2)S1	REAL300004451609	1	56	0.0	-68.80	413.97	11.92	-56.88
CC1=CC=C(C[N@H+]2CCC(CN(C)C(=O)CC3=CC=C(C(=O)[O-])C=C3)C2)S1	REAL300004451610	0	53	0.0	-80.46	427.30	12.85	-67.61
CC1=CC=C(C[N@@H+]2CCC(CN(C)C(=O)CC3=CC=C(C(=O)[O-])C=C3)C2)S1	REAL300004451610	1	53	0.0	-83.00	428.31	12.78	-70.22
CC1=CC=C(C[N@H+]2CCC(CN(C)C(=O)CN3C=C(C(=O)[O-])N=N3)C2)S1	REAL300004451611	0	49	0.0	-83.65	405.22	8.65	-75.00
CC1=CC=C(C[N@@H+]2CCC(CN(C)C(=O)CN3C=C(C(=O)[O-])N=N3)C2)S1	REAL300004451611	1	49	0.0	-81.50	404.63	8.79	-72.71
CC1=CC=C(C[N@H+]2CCC(CN(C)C(=O)C3=CC=C(C(=O)[O-])C(C)=N3)C2)S1	REAL300004451612	0	52	0.0	-68.04	412.70	11.45	-56.59
CC1=CC=C(C[N@@H+]2CCC(CN(C)C(=O)C3=CC=C(C(=O)[O-])C(C)=N3)C2)S1	REAL300004451612	1	52	0.0	-69.04	415.13	11.52	-57.52
CC1=CC=C(C[N@H+]2CCC(CN(C)C(=O)C3=CC=C(C(=O)[O-])C=C3)C2)S1	REAL300004451613	0	50	0.0	-76.22	400.12	11.70	-64.52
CC1=CC=C(C[N@@H+]2CCC(CN(C)C(=O)C3=CC=C(C(=O)[O-])C=C3)C2)S1	REAL300004451613	1	50	0.0	-74.49	400.67	11.80	-62.69
CC1=CC=C(C[N@H+]2CCC(CN(C)C(=O)[C@H]3CC[C@@H](C(=O)[O-])C3)C2)S1	REAL300004451614	0	53	0.0	-79.07	409.58	11.53	-67.54
CC1=CC=C(C[N@@H+]2CCC(CN(C)C(=O)[C@H]3CC[C@@H](C(=O)[O-])C3)C2)S1	REAL300004451614	1	53	0.0	-79.52	410.20	11.52	-68.00
CC1=CC=C(C[N@H+]2CCC(CN(C)C(=O)C3=CC=CC(CC(=O)[O-])=C3)C2)S1	REAL300004451615	0	53	0.0	-75.04	423.04	12.46	-62.58
CC1=CC=C(C[N@@H+]2CCC(CN(C)C(=O)C3=CC=CC(CC(=O)[O-])=C3)C2)S1	REAL300004451615	1	53	0.0	-74.86	423.29	12.53	-62.33
CC1=CC=C(C[N@H+]2CCC(CN(C)C(=O)C3=C(CC(=O)[O-])OC=C3)C2)S1	REAL300004451616	0	50	0.0	-77.15	399.47	10.71	-66.44
CC1=CC=C(C[N@@H+]2CCC(CN(C)C(=O)C3=C(CC(=O)[O-])OC=C3)C2)S1	REAL300004451616	1	50	0.0	-74.04	403.56	10.72	-63.32
CC1=CC=C(C[N@H+]2CCC(CN(C)C(=O)C3=C(CC(=O)[O-])OC=C3C)C2)S1	REAL300004451617	0	53	0.0	-56.93	425.36	11.41	-45.52
CC1=CC=C(C[N@@H+]2CCC(CN(C)C(=O)C3=C(CC(=O)[O-])OC=C3C)C2)S1	REAL300004451617	1	53	0.0	-57.95	428.68	11.53	-46.42
CC1=CC=C(C[N@H+]2CCC(CN(C)C(=O)C3=CC(C(=O)[O-])=CC=N3)C2)S1	REAL300004451618	0	49	0.0	-73.30	396.89	10.99	-62.31
CC1=CC=C(C[N@@H+]2CCC(CN(C)C(=O)C3=CC(C(=O)[O-])=CC=N3)C2)S1	REAL300004451618	1	49	0.0	-70.24	395.99	10.97	-59.27
CC1=CC=C(C[N@H+]2CCC(CN(C)C(=O)C34CC(C(=O)[O-])(C3)C4)C2)S1	REAL300004451619	0	51	0.0	-74.31	401.75	11.42	-62.89
CC1=CC=C(C[N@@H+]2CCC(CN(C)C(=O)C34CC(C(=O)[O-])(C3)C4)C2)S1	REAL300004451619	1	51	0.0	-74.67	402.36	11.41	-63.26
CC1=CC=C(C[N@H+]2CCC(CN(C)C(=O)C3(C(=O)[O-])CCC3)C2)S1	REAL300004451620	0	50	0.0	-56.45	380.84	10.65	-45.80
CC1=CC=C(C[N@@H+]2CCC(CN(C)C(=O)C3(C(=O)[O-])CCC3)C2)S1	REAL300004451620	1	50	0.0	-57.64	383.76	10.63	-47.01
CC1=CC=C(C[N@H+]2CCC(CN(C)C(=O)C(C)(C)C(=O)[O-])C2)S1	REAL300004451621	0	49	0.0	-80.16	375.43	10.39	-69.77
CC1=CC=C(C[N@@H+]2CCC(CN(C)C(=O)C(C)(C)C(=O)[O-])C2)S1	REAL300004451621	1	49	0.0	-74.65	373.83	10.73	-63.92
CC1=CC=C(C[N@H+]2CCC(CN(C)C(=O)CC3CCC(C(=O)[O-])CC3)C2)S1	REAL300004451622	0	59	0.0	-75.70	447.43	13.11	-62.59
CC1=CC=C(C[N@@H+]2CCC(CN(C)C(=O)CC3CCC(C(=O)[O-])CC3)C2)S1	REAL300004451622	1	59	0.0	-74.98	447.38	13.12	-61.86
CC1=CC=C(C[N@H+]2CCC(CN(C)C(=O)C34CCC(C(=O)[O-])(CC3)C4)C2)S1	REAL300004451623	0	57	0.0	-82.21	428.84	12.12	-70.09
CC1=CC=C(C[N@@H+]2CCC(CN(C)C(=O)C34CCC(C(=O)[O-])(CC3)C4)C2)S1	REAL300004451623	1	57	0.0	-83.47	429.38	12.20	-71.27
CC1=CC=C(C[N@H+]2CCC(CN(C)C(=O)CC(C)(C)CC(=O)[O-])C2)S1	REAL300004451624	0	55	0.0	-72.86	412.49	11.53	-61.33
CC1=CC=C(C[N@@H+]2CCC(CN(C)C(=O)CC(C)(C)CC(=O)[O-])C2)S1	REAL300004451624	1	55	0.0	-69.98	411.98	11.60	-58.38
CC1=CC=C(C[N@H+]2CCC(CN(C)C(=O)CCCC(=O)[O-])C2)S1	REAL300004451625	0	49	0.0	-72.30	389.43	10.77	-61.53
CC1=CC=C(C[N@@H+]2CCC(CN(C)C(=O)CCCC(=O)[O-])C2)S1	REAL300004451625	1	49	0.0	-72.32	389.62	10.78	-61.54
CC1=CC=C(C[N@H+]2CCC(CN(C)C(=O)CC(C)CC(=O)[O-])C2)S1	REAL300004451626	0	52	0.0	-71.79	402.04	11.23	-60.56
CC1=CC=C(C[N@@H+]2CCC(CN(C)C(=O)CC(C)CC(=O)[O-])C2)S1	REAL300004451626	1	52	0.0	-73.65	403.06	11.16	-62.49
CC1=CC=C(C[N@H+]2CCC(CN(C)C(=O)C3=NOC(C(=O)[O-])=C3)C2)S1	REAL300004451627	0	46	0.0	-66.92	383.85	10.00	-56.92
CC1=CC=C(C[N@@H+]2CCC(CN(C)C(=O)C3=NOC(C(=O)[O-])=C3)C2)S1	REAL300004451627	1	46	0.0	-64.99	381.25	10.01	-54.98
CC1=CC=C(C[N@H+]2CCC(CN(C)C(=O)C3(C(=O)[O-])CCCC3)C2)S1	REAL300004451628	0	53	0.0	-62.03	401.00	11.15	-50.88
CC1=CC=C(C[N@@H+]2CCC(CN(C)C(=O)C3(C(=O)[O-])CCCC3)C2)S1	REAL300004451628	1	53	0.0	-65.94	399.77	11.15	-54.79
CC1=CC=C(C[N@H+]2CCC(CN(C)C(=O)C3=C(C)OC(C(=O)[O-])=C3)C2)S1	REAL300004451629	0	50	0.0	-70.75	400.14	11.02	-59.73
CC1=CC=C(C[N@@H+]2CCC(CN(C)C(=O)C3=C(C)OC(C(=O)[O-])=C3)C2)S1	REAL300004451629	1	50	0.0	-71.54	405.14	11.02	-60.52
CC1=CC=C(C[N@H+]2CCC(CN(C)C(=O)C3=CC(C)=C(C(=O)[O-])O3)C2)S1	REAL300004451630	0	50	0.0	-68.00	405.10	11.12	-56.88
CC1=CC=C(C[N@@H+]2CCC(CN(C)C(=O)C3=CC(C)=C(C(=O)[O-])O3)C2)S1	REAL300004451630	1	50	0.0	-67.40	405.95	11.11	-56.29
CC1=CC=C(C[N@H+]2CCC(CN(C)C(=O)CN3C=C(C(=O)[O-])C=N3)C2)S1	REAL300004451631	0	50	0.0	-81.68	410.04	10.19	-71.49
CC1=CC=C(C[N@@H+]2CCC(CN(C)C(=O)CN3C=C(C(=O)[O-])C=N3)C2)S1	REAL300004451631	1	50	0.0	-78.43	409.53	10.27	-68.16
CC1=CC=C(C[N@H+]2CCC(CN(C)C(=O)C3=CC=C(C=CC(=O)[O-])O3)C2)S1	REAL300004451632	0	51	0.0	-70.19	419.12	11.76	-58.43
CC1=CC=C(C[N@@H+]2CCC(CN(C)C(=O)C3=CC=C(C=CC(=O)[O-])O3)C2)S1	REAL300004451632	1	51	0.0	-68.77	418.33	11.74	-57.03
CC1=CC=C(C[N@H+]2CCC(CN(C)C(=O)C3(C(=O)[O-])CC4(CCC4)C3)C2)S1	REAL300004451633	0	57	0.0	-61.02	429.41	12.52	-48.50
CC1=CC=C(C[N@@H+]2CCC(CN(C)C(=O)C3(C(=O)[O-])CC4(CCC4)C3)C2)S1	REAL300004451633	1	57	0.0	-61.39	433.90	12.47	-48.92
CC1=CC=C(C[N@H+]2CCC(CN(C)C(=O)CCSCC(=O)[O-])C2)S1	REAL300004451634	0	50	0.0	-72.10	415.21	11.32	-60.78
CC1=CC=C(C[N@@H+]2CCC(CN(C)C(=O)CCSCC(=O)[O-])C2)S1	REAL300004451634	1	50	0.0	-69.93	412.66	11.37	-58.56
CC1=CC=C(C[N@H+]2CCC(CN(C)C(=O)C3=CC=C(C(=O)[O-])C=N3)C2)S1	REAL300004451635	0	49	0.0	-68.18	397.99	10.99	-57.19
CC1=CC=C(C[N@@H+]2CCC(CN(C)C(=O)C3=CC=C(C(=O)[O-])C=N3)C2)S1	REAL300004451635	1	49	0.0	-66.61	397.47	11.05	-55.56
CC1=CC=C(C[N@H+]2CCC(CN(C)C(=O)COCC(=O)[O-])C2)S1	REAL300004451636	0	47	0.0	-74.60	381.56	9.95	-64.65
CC1=CC=C(C[N@@H+]2CCC(CN(C)C(=O)COCC(=O)[O-])C2)S1	REAL300004451636	1	47	0.0	-77.41	382.59	9.98	-67.43
CC1=CC=C(C[N@H+]2CCC(CN(C)C(=O)C3=CC(C(=O)[O-])=NN3C)C2)S1	REAL300004451637	0	50	0.0	-76.89	400.67	9.42	-67.47
CC1=CC=C(C[N@@H+]2CCC(CN(C)C(=O)C3=CC(C(=O)[O-])=NN3C)C2)S1	REAL300004451637	1	50	0.0	-76.11	401.21	9.45	-66.66
CC1=CC=C(C[N@H+]2CCC(CN(C)C(=O)[C@H]3C[C@@H](C)[C@H](C(=O)[O-])O3)C2)S1	REAL300004451638	0	54	0.0	-78.33	421.79	11.38	-66.95
CC1=CC=C(C[N@@H+]2CCC(CN(C)C(=O)[C@H]3C[C@@H](C)[C@H](C(=O)[O-])O3)C2)S1	REAL300004451638	1	54	0.0	-79.18	421.99	11.43	-67.75
CC1=CC=C(C[N@H+]2CCC(CN(C)C(=O)C(C)(C)CCC(=O)[O-])C2)S1	REAL300004451639	0	55	0.0	-74.90	411.92	11.22	-63.68
CC1=CC=C(C[N@@H+]2CCC(CN(C)C(=O)C(C)(C)CCC(=O)[O-])C2)S1	REAL300004451639	1	55	0.0	-78.13	413.20	11.14	-66.99
CC1=CC=C(C[N@H+]2CCC(CN(C)C(=O)C3=CC=C(CC(=O)[O-])C=C3)C2)S1	REAL300004451640	0	53	0.0	-74.53	422.26	12.48	-62.05
CC1=CC=C(C[N@@H+]2CCC(CN(C)C(=O)C3=CC=C(CC(=O)[O-])C=C3)C2)S1	REAL300004451640	1	53	0.0	-71.53	422.83	12.58	-58.95
CC1=CC=C(C[N@H+]2CCC(CN(C)C(=O)C3=CC=C(C=CC(=O)[O-])C=C3)C2)S1	REAL300004451641	0	54	0.0	-77.29	433.46	13.01	-64.28
CC1=CC=C(C[N@@H+]2CCC(CN(C)C(=O)C3=CC=C(C=CC(=O)[O-])C=C3)C2)S1	REAL300004451641	1	54	0.0	-77.21	432.77	13.10	-64.11
CC1=CC=C(C[N@H+]2CCC(CN(C)C(=O)C=CC3=CC(C(=O)[O-])=CO3)C2)S1	REAL300004451642	0	51	0.0	-74.49	421.79	11.62	-62.87
CC1=CC=C(C[N@@H+]2CCC(CN(C)C(=O)C=CC3=CC(C(=O)[O-])=CO3)C2)S1	REAL300004451642	1	51	0.0	-75.48	423.55	11.56	-63.92
CC1=CC=C(C[N@H+]2CCC(CN(C)C(=O)C=CC3=CC=C(C(=O)[O-])O3)C2)S1	REAL300004451643	0	51	0.0	-72.41	423.36	11.98	-60.43
CC1=CC=C(C[N@@H+]2CCC(CN(C)C(=O)C=CC3=CC=C(C(=O)[O-])O3)C2)S1	REAL300004451643	1	51	0.0	-71.54	422.58	11.97	-59.57
CC1=CC=C(C[N@H+]2CCC(CN(C)C(=O)[C@H]3CC[C@@H](C(=O)[O-])C3)C2)S1	REAL300004451644	0	53	0.0	-79.07	409.58	11.53	-67.54
CC1=CC=C(C[N@@H+]2CCC(CN(C)C(=O)[C@H]3CC[C@@H](C(=O)[O-])C3)C2)S1	REAL300004451644	1	53	0.0	-79.52	410.20	11.52	-68.00
CC1=CC=C(C[N@H+]2CCC(CN(C)C(=O)C3=CC=C(C)C(C(=O)[O-])=C3)C2)S1	REAL300004451645	0	53	0.0	-81.31	416.86	12.24	-69.07
CC1=CC=C(C[N@@H+]2CCC(CN(C)C(=O)C3=CC=C(C)C(C(=O)[O-])=C3)C2)S1	REAL300004451645	1	53	0.0	-67.44	416.20	12.34	-55.10
CC1=CC=C(C[N@H+]2CCC(CN(C)C(=O)C3=CN=CC(C(=O)[O-])=C3)C2)S1	REAL300004451646	0	49	0.0	-75.47	396.01	9.82	-65.65
CC1=CC=C(C[N@@H+]2CCC(CN(C)C(=O)C3=CN=CC(C(=O)[O-])=C3)C2)S1	REAL300004451646	1	49	0.0	-66.09	396.10	10.00	-56.09
CC1=CC=C(C[N@H+]2CCC(CN(C)C(=O)C3=CC(C(=O)[O-])=CN=C3C)C2)S1	REAL300004451647	0	52	0.0	-69.73	416.09	10.57	-59.16
CC1=CC=C(C[N@@H+]2CCC(CN(C)C(=O)C3=CC(C(=O)[O-])=CN=C3C)C2)S1	REAL300004451647	1	52	0.0	-67.84	415.03	10.62	-57.22
CC1=CC=C(C[N@H+]2CCC(CN(C)C(=O)CN3C=CC(C(=O)[O-])=N3)C2)S1	REAL300004451648	0	50	0.0	-88.04	408.68	10.29	-77.75
CC1=CC=C(C[N@@H+]2CCC(CN(C)C(=O)CN3C=CC(C(=O)[O-])=N3)C2)S1	REAL300004451648	1	50	0.0	-91.89	409.73	10.22	-81.67
CC1=CC=C(C[N@H+]2CCC(CN(C)C(=O)[C@H]3CC[C@H]3C(=O)[O-])C2)S1	REAL300004451649	0	50	0.0	-65.76	388.82	10.94	-54.82
CC1=CC=C(C[N@@H+]2CCC(CN(C)C(=O)[C@H]3CC[C@H]3C(=O)[O-])C2)S1	REAL300004451649	1	50	0.0	-65.93	389.74	10.84	-55.09
CC1=CC=C(C[N@H+]2CCC(CN(C)C(=O)[C@H]3CC[C@@H](CCC(=O)[O-])O3)C2)S1	REAL300004451650	0	57	0.0	-80.03	444.25	11.89	-68.14
CC1=CC=C(C[N@@H+]2CCC(CN(C)C(=O)[C@H]3CC[C@@H](CCC(=O)[O-])O3)C2)S1	REAL300004451650	1	57	0.0	-78.78	443.61	11.83	-66.95
CC1=CC=C(C[N@H+]2CCC(CN(C)C(=O)CC[C@@H]3C[C@H](C(=O)[O-])CO3)C2)S1	REAL300004451651	0	57	0.0	-73.30	447.65	10.89	-62.41
CC1=CC=C(C[N@@H+]2CCC(CN(C)C(=O)CC[C@@H]3C[C@H](C(=O)[O-])CO3)C2)S1	REAL300004451651	1	57	0.0	-70.66	445.58	10.84	-59.82
CC1=CC=C(C[N@H+]2CCC(CN(C)C(=O)[C@H]3CC[C@H]3C(=O)[O-])C2)S1	REAL300004451652	0	50	0.0	-65.76	388.82	10.94	-54.82
CC1=CC=C(C[N@@H+]2CCC(CN(C)C(=O)[C@H]3CC[C@H]3C(=O)[O-])C2)S1	REAL300004451652	1	50	0.0	-65.93	389.74	10.84	-55.09
CC1=CC=C(C[N@H+]2CCC(CN(C)C(=O)[C@H]3C[C@H]3C(=O)[O-])C2)S1	REAL300004451653	0	47	0.0	-74.28	374.16	11.47	-62.81
CC1=CC=C(C[N@@H+]2CCC(CN(C)C(=O)[C@H]3C[C@H]3C(=O)[O-])C2)S1	REAL300004451653	1	47	0.0	-72.56	373.66	11.45	-61.11
CC1=CC=C(C[N@H+]2CCC(CN(C)C(=O)C3=C(C)C=C(C(=O)[O-])O3)C2)S1	REAL300004451654	0	50	0.0	-68.08	407.15	11.25	-56.83
CC1=CC=C(C[N@@H+]2CCC(CN(C)C(=O)C3=C(C)C=C(C(=O)[O-])O3)C2)S1	REAL300004451654	1	50	0.0	-67.64	405.78	11.21	-56.43
CCC(C(=O)[O-])C(=O)N(C)CC1CC[N@H+](CC2=CC=C(C)S2)C1	REAL300004451655	0	49	0.0	-64.63	390.94	10.49	-54.14
CCC(C(=O)[O-])C(=O)N(C)CC1CC[N@@H+](CC2=CC=C(C)S2)C1	REAL300004451655	1	49	0.0	-62.55	383.56	10.42	-52.13
CC1=CC=C(C[N@H+]2CCC(CN(C)C(=O)C(C(=O)[O-])C(C)C)C2)S1	REAL300004451656	0	52	0.0	-60.41	393.71	10.87	-49.54
CC1=CC=C(C[N@@H+]2CCC(CN(C)C(=O)C(C(=O)[O-])C(C)C)C2)S1	REAL300004451656	1	52	0.0	-61.86	404.05	10.96	-50.90
CC1=CC=C(C[N@H+]2CCC(CN(C)C(=O)[C@H]3CCCC[C@H]3C(=O)[O-])C2)S1	REAL300004451657	0	56	0.0	-70.62	411.09	12.53	-58.09
CC1=CC=C(C[N@@H+]2CCC(CN(C)C(=O)[C@H]3CCCC[C@H]3C(=O)[O-])C2)S1	REAL300004451657	1	56	0.0	-65.02	410.66	12.48	-52.54
CC1=CC=C(C[N@H+]2CCC(CN(C)C(=O)[C@@H]3C[C@H]3C(=O)[O-])C2)S1	REAL300004451659	0	47	0.0	-71.42	379.76	10.60	-60.82
CC1=CC=C(C[N@@H+]2CCC(CN(C)C(=O)[C@@H]3C[C@H]3C(=O)[O-])C2)S1	REAL300004451659	1	47	0.0	-72.73	379.70	10.60	-62.13
CC1=CC=C(C[N@H+]2CCC(CN(C)C(=O)C3CC4(CC4C(=O)[O-])C3)C2)S1	REAL300004451660	0	54	0.0	-69.61	426.36	12.41	-57.20
CC1=CC=C(C[N@@H+]2CCC(CN(C)C(=O)C3CC4(CC4C(=O)[O-])C3)C2)S1	REAL300004451660	1	54	0.0	-69.40	424.65	12.39	-57.01
CC1=CC=C(C[N@H+]2CCC(CN(C)C(=O)[C@H]3C[C@@H](C(=O)[O-])C3)C2)S1	REAL300004451661	0	50	0.0	-73.10	392.86	11.09	-62.01
CC1=CC=C(C[N@@H+]2CCC(CN(C)C(=O)[C@H]3C[C@@H](C(=O)[O-])C3)C2)S1	REAL300004451661	1	50	0.0	-81.35	395.37	10.99	-70.36
CC1=CC=C(C[N@H+]2CCC(CN(C)C(=O)[C@H]3C[C@]3(C(=O)[O-])C(C)C)C2)S1	REAL300004451662	0	56	0.0	-70.54	431.84	12.89	-57.65
CC1=CC=C(C[N@@H+]2CCC(CN(C)C(=O)[C@H]3C[C@]3(C(=O)[O-])C(C)C)C2)S1	REAL300004451662	1	56	0.0	-79.71	433.44	13.29	-66.42
CC1=CC=C(C[N@H+]2CCC(CN(C)C(=O)C3=CC(C(=O)[O-])=CC=C3C)C2)S1	REAL300004451663	0	53	0.0	-72.93	420.83	12.37	-60.56
CC1=CC=C(C[N@@H+]2CCC(CN(C)C(=O)C3=CC(C(=O)[O-])=CC=C3C)C2)S1	REAL300004451663	1	53	0.0	-71.41	420.72	12.38	-59.03
CC1=CC=C(C[N@H+]2CCC(CN(C)C(=O)C3CC(C)(C(=O)[O-])C3)C2)S1	REAL300004451664	0	53	0.0	-72.89	412.54	11.54	-61.35
CC1=CC=C(C[N@@H+]2CCC(CN(C)C(=O)C3CC(C)(C(=O)[O-])C3)C2)S1	REAL300004451664	1	53	0.0	-71.77	401.37	11.25	-60.52
CC1=CC=C(C[N@H+]2CCC(CN(C)C(=O)C3=C(C(=O)[O-])SC=C3)C2)S1	REAL300004451665	0	47	0.0	-70.25	386.39	11.48	-58.77
CC1=CC=C(C[N@@H+]2CCC(CN(C)C(=O)C3=C(C(=O)[O-])SC=C3)C2)S1	REAL300004451665	1	47	0.0	-79.35	391.06	11.69	-67.66
CC1=CC=C(C[N@H+]2CCC(CN(C)C(=O)C3=CC(C(=O)[O-])=NN3)C2)S1	REAL300004451666	0	47	0.0	-82.05	385.00	8.66	-73.39
CC1=CC=C(C[N@@H+]2CCC(CN(C)C(=O)C3=CC(C(=O)[O-])=NN3)C2)S1	REAL300004451666	1	47	0.0	-80.98	385.48	8.66	-72.32
CC1=CC=C(C[N@H+]2CCC(CN(C)C(=O)C3=CN=CC(C(=O)[O-])=C3C)C2)S1	REAL300004451667	0	52	0.0	-70.72	409.25	10.50	-60.22
CC1=CC=C(C[N@@H+]2CCC(CN(C)C(=O)C3=CN=CC(C(=O)[O-])=C3C)C2)S1	REAL300004451667	1	52	0.0	-72.10	410.58	10.45	-61.65
CCCC(C(=O)[O-])C(=O)N(C)CC1CC[N@H+](CC2=CC=C(C)S2)C1	REAL300004451668	0	52	0.0	-60.87	408.48	11.17	-49.70
CCCC(C(=O)[O-])C(=O)N(C)CC1CC[N@@H+](CC2=CC=C(C)S2)C1	REAL300004451668	1	52	0.0	-68.58	410.85	11.25	-57.33
CC1=CC=C(C[N@H+]2CCC(CN(C)C(=O)C3=CC=C(C(=O)[O-])C=C3C)C2)S1	REAL300004451669	0	53	0.0	-76.25	419.22	12.36	-63.89
CC1=CC=C(C[N@@H+]2CCC(CN(C)C(=O)C3=CC=C(C(=O)[O-])C=C3C)C2)S1	REAL300004451669	1	53	0.0	-74.04	418.48	12.43	-61.61
CC1=CC=C(C[N@H+]2CCC(CN(C)C(=O)C3CC4(CC(C(=O)[O-])C4)C3)C2)S1	REAL300004451670	0	57	0.0	-75.89	443.55	12.93	-62.96
CC1=CC=C(C[N@@H+]2CCC(CN(C)C(=O)C3CC4(CC(C(=O)[O-])C4)C3)C2)S1	REAL300004451670	1	57	0.0	-74.17	445.90	12.99	-61.18
CC1=CC=C(C[N@H+]2CCC(CN(C)C(=O)C3=CC=C(C(=O)[O-])N3C)C2)S1	REAL300004451671	0	51	0.0	-77.15	401.38	11.00	-66.15
CC1=CC=C(C[N@@H+]2CCC(CN(C)C(=O)C3=CC=C(C(=O)[O-])N3C)C2)S1	REAL300004451671	1	51	0.0	-74.03	401.00	11.04	-62.99
CC1=CC=C(C[N@H+]2CCC(CN(C)C(=O)C3(C(=O)[O-])CC=CC3)C2)S1	REAL300004451672	0	51	0.0	-63.59	390.20	11.12	-52.47
CC1=CC=C(C[N@@H+]2CCC(CN(C)C(=O)C3(C(=O)[O-])CC=CC3)C2)S1	REAL300004451672	1	51	0.0	-64.31	392.37	11.15	-53.16
CC1=CC=C(C[N@H+]2CCC(CN(C)C(=O)C3=C(C(=O)[O-])C(C)=NN3)C2)S1	REAL300004451673	0	50	0.0	-67.37	405.24	8.62	-58.75
CC1=CC=C(C[N@@H+]2CCC(CN(C)C(=O)C3=C(C(=O)[O-])C(C)=NN3)C2)S1	REAL300004451673	1	50	0.0	-67.05	405.23	8.71	-58.34
CC1=CC=C(C[N@H+]2CCC(CN(C)C(=O)C3=NNC(C)=C3C(=O)[O-])C2)S1	REAL300004451673	1	50	0.0	-77.72	400.95	10.36	-67.36
CC1=CC=C(C[N@@H+]2CCC(CN(C)C(=O)C3=NNC(C)=C3C(=O)[O-])C2)S1	REAL300004451673	1	50	0.0	-73.32	398.25	10.26	-63.06
CC1=CC=C(C[N@H+]2CCC(CN(C)C(=O)CC3(CC(=O)[O-])CC3)C2)S1	REAL300004451674	0	53	0.0	-68.65	418.10	11.83	-56.82
CC1=CC=C(C[N@@H+]2CCC(CN(C)C(=O)CC3(CC(=O)[O-])CC3)C2)S1	REAL300004451674	1	53	0.0	-69.37	416.91	11.90	-57.47
CC1=CC=C(C[N@H+]2CCC(CN(C)C(=O)C3=CSC(C(=O)[O-])=N3)C2)S1	REAL300004451675	0	46	0.0	-63.84	390.36	9.72	-54.12
CC1=CC=C(C[N@@H+]2CCC(CN(C)C(=O)C3=CSC(C(=O)[O-])=N3)C2)S1	REAL300004451675	1	46	0.0	-62.80	388.23	9.79	-53.01
COC(C(=O)[O-])C(=O)N(C)CC1CC[N@H+](CC2=CC=C(C)S2)C1	REAL300004451676	0	47	0.0	-63.76	374.17	9.47	-54.29
COC(C(=O)[O-])C(=O)N(C)CC1CC[N@@H+](CC2=CC=C(C)S2)C1	REAL300004451676	1	47	0.0	-66.83	374.88	9.45	-57.38
CC1=CC=C(C[N@H+]2CCC(CN(C)C(=O)[C@@]3(C)C[C@H]3C(=O)[O-])C2)S1	REAL300004451677	0	50	0.0	-72.27	391.23	10.83	-61.44
CC1=CC=C(C[N@@H+]2CCC(CN(C)C(=O)[C@@]3(C)C[C@H]3C(=O)[O-])C2)S1	REAL300004451677	1	50	0.0	-51.85	386.73	10.70	-41.15
CC1=CC=C(C[N@H+]2CCC(CN(C)C(=O)C3=C(C)SC(C(=O)[O-])=C3)C2)S1	REAL300004451678	0	50	0.0	-68.73	411.97	11.68	-57.05
CC1=CC=C(C[N@@H+]2CCC(CN(C)C(=O)C3=C(C)SC(C(=O)[O-])=C3)C2)S1	REAL300004451678	1	50	0.0	-68.53	408.36	11.54	-56.99
CC1=CC=C(C[N@H+]2CCC(CN(C)C(=O)C34CC(C(=O)[O-])(C3)CO4)C2)S1	REAL300004451679	0	52	0.0	-69.90	408.93	10.02	-59.88
CC1=CC=C(C[N@@H+]2CCC(CN(C)C(=O)C34CC(C(=O)[O-])(C3)CO4)C2)S1	REAL300004451679	1	52	0.0	-71.15	412.94	9.90	-61.25
CC1=CC=C(C[N@H+]2CCC(CN(C)C(=O)C(C)C(=O)[O-])C2)S1	REAL300004451680	0	46	0.0	-73.15	362.82	10.52	-62.63
CC1=CC=C(C[N@@H+]2CCC(CN(C)C(=O)C(C)C(=O)[O-])C2)S1	REAL300004451680	1	46	0.0	-73.26	361.66	9.62	-63.64
CC1=CC=C(C[N@H+]2CCC(CN(C)C(=O)/C=C/C3=CC=C(C(=O)[O-])C=C3)C2)S1	REAL300004451681	0	54	0.0	-78.94	437.04	13.28	-65.66
CC1=CC=C(C[N@@H+]2CCC(CN(C)C(=O)/C=C/C3=CC=C(C(=O)[O-])C=C3)C2)S1	REAL300004451681	1	54	0.0	-76.79	436.49	13.36	-63.43
CC1=CC=C(C[N@H+]2CCC(CN(C)C(=O)C3(C(=O)[O-])CC3C)C2)S1	REAL300004451682	0	50	0.0	-63.97	394.31	10.81	-53.16
CC1=CC=C(C[N@@H+]2CCC(CN(C)C(=O)C3(C(=O)[O-])CC3C)C2)S1	REAL300004451682	1	50	0.0	-65.85	393.66	10.94	-54.91
CC1=CC=C(C[N@H+]2CCC(CN(C)C(=O)C3(C(=O)[O-])CC4(CCC4)C3)C2)S1	REAL300004451683	0	57	0.0	-61.02	429.41	12.52	-48.50
CC1=CC=C(C[N@@H+]2CCC(CN(C)C(=O)C3(C(=O)[O-])CC4(CCC4)C3)C2)S1	REAL300004451683	1	57	0.0	-61.39	433.90	12.47	-48.92
CC1=CC=C(C[N@H+]2CCC(CN(C)C(=O)C3=C(C(=O)[O-])C=NN3C)C2)S1	REAL300004451684	0	50	0.0	-75.67	407.54	9.54	-66.13
CC1=CC=C(C[N@@H+]2CCC(CN(C)C(=O)C3=C(C(=O)[O-])C=NN3C)C2)S1	REAL300004451684	1	50	0.0	-74.52	405.89	9.51	-65.01
CC1=CC=C(C[N@H+]2CCC(CN(C)C(=O)C3=CC=CC(C(=O)[O-])=C3C)C2)S1	REAL300004451685	0	53	0.0	-77.10	414.28	12.27	-64.83
CC1=CC=C(C[N@@H+]2CCC(CN(C)C(=O)C3=CC=CC(C(=O)[O-])=C3C)C2)S1	REAL300004451685	1	53	0.0	-76.77	415.85	12.30	-64.47
CC1=CC=C(C[N@H+]2CCC(CN(C)C(=O)C=CC3=CC=C(C(=O)[O-])N=C3)C2)S1	REAL300004451686	0	53	0.0	-79.59	433.05	11.59	-68.00
CC1=CC=C(C[N@@H+]2CCC(CN(C)C(=O)C=CC3=CC=C(C(=O)[O-])N=C3)C2)S1	REAL300004451686	1	53	0.0	-78.60	432.28	11.58	-67.02
C=C1CCC1(C(=O)[O-])C(=O)N(C)CC1CC[N@H+](CC2=CC=C(C)S2)C1	REAL300004451687	0	51	0.0	-59.22	393.80	10.83	-48.39
C=C1CCC1(C(=O)[O-])C(=O)N(C)CC1CC[N@@H+](CC2=CC=C(C)S2)C1	REAL300004451687	1	51	0.0	-60.96	393.17	11.08	-49.88
CC1=CC=C(C[N@H+]2CCC(CN(C)C(=O)C3=CC(C(=O)[O-])=CS3)C2)S1	REAL300004451688	0	47	0.0	-84.65	391.77	10.60	-74.05
CC1=CC=C(C[N@@H+]2CCC(CN(C)C(=O)C3=CC(C(=O)[O-])=CS3)C2)S1	REAL300004451688	1	47	0.0	-81.28	391.08	10.69	-70.59
CC1=CC=C(C[N@H+]2CCC(CN(C)C(=O)[C@@H]3[C@H]4CC[C@H](O4)[C@@H]3C(=O)[O-])C2)S1	REAL300004451689	0	55	0.0	-68.69	422.18	10.40	-58.29
CC1=CC=C(C[N@@H+]2CCC(CN(C)C(=O)[C@@H]3[C@H]4CC[C@H](O4)[C@@H]3C(=O)[O-])C2)S1	REAL300004451689	1	55	0.0	-68.91	421.71	10.39	-58.52
CC1=CC=C(C[N@H+]2CCC(CN(C)C(=O)[C@@]3(C(C)C)C[C@H]3C(=O)[O-])C2)S1	REAL300004451690	0	56	0.0	-66.64	427.86	11.69	-54.95
CC1=CC=C(C[N@@H+]2CCC(CN(C)C(=O)[C@@]3(C(C)C)C[C@H]3C(=O)[O-])C2)S1	REAL300004451690	1	56	0.0	-73.19	420.38	11.80	-61.39
CC1=CC=C(C[N@H+]2CCC(CN(C)C(=O)CC3=CC(C(=O)[O-])=CS3)C2)S1	REAL300004451691	0	50	0.0	-82.11	419.56	11.91	-70.20
CC1=CC=C(C[N@@H+]2CCC(CN(C)C(=O)CC3=CC(C(=O)[O-])=CS3)C2)S1	REAL300004451691	1	50	0.0	-79.89	419.02	11.99	-67.90
CC1=CC=C(C[N@H+]2CCC(CN(C)C(=O)[C@H]3[C@@H](C(=O)[O-])C3(C)C)C2)S1	REAL300004451692	0	53	0.0	-66.65	408.95	11.65	-55.00
CC1=CC=C(C[N@@H+]2CCC(CN(C)C(=O)[C@H]3[C@@H](C(=O)[O-])C3(C)C)C2)S1	REAL300004451692	1	53	0.0	-65.50	410.36	11.63	-53.87
O=C([O-])C1CCC[N@H+](CC(=O)NCC2=CN=C3CCCCN23)C1	REAL300004451757	0	47	0.0	-52.33	360.21	7.54	-44.79
O=C([O-])C1CCC[N@@H+](CC(=O)NCC2=CN=C3CCCCN23)C1	REAL300004451757	1	47	0.0	-51.64	354.04	7.52	-44.12
CC1=CC=C2OCCN(C(=O)C[N@@H+]3CCCC(C(=O)[O-])C3)CC2=C1	REAL300004451875	0	48	0.0	-49.30	363.16	9.31	-39.99
CC1=CC=C2OCCN(C(=O)C[N@H+]3CCCC(C(=O)[O-])C3)CC2=C1	REAL300004451875	1	48	0.0	-49.65	363.02	9.28	-40.37
CCC1=CC=C(N2CCN(C(=O)C[N@@H+]3CCCC(C(=O)[O-])C3)CC2)C=C1Cl	REAL300004451989	0	55	0.0	-49.04	419.70	10.30	-38.74
CCC1=CC=C(N2CCN(C(=O)C[N@H+]3CCCC(C(=O)[O-])C3)CC2)C=C1Cl	REAL300004451989	1	55	0.0	-46.07	411.08	9.79	-36.28
O=C([O-])C1CCC[N@H+](CC(=O)NCC2CCCN(CC3=NOC=N3)C2)C1	REAL300004452103	0	53	0.0	-53.98	402.99	3.90	-50.08
O=C([O-])C1CCC[N@@H+](CC(=O)NCC2CCCN(CC3=NOC=N3)C2)C1	REAL300004452103	1	53	0.0	-53.24	395.76	3.54	-49.70
C[NH+](C)CC(CNC(=O)C1=CC=C(C(=O)[O-])C=C1)C1=CC=C(Cl)C=C1	REAL300004452153	0	46	0.0	-80.78	384.50	10.33	-70.45
C[NH+](C)CC(CNC(=O)C1=CC=CC(OCC(=O)[O-])=C1)C1=CC=C(Cl)C=C1	REAL300004452154	0	50	0.0	-90.61	415.59	10.61	-80.00
C[NH+](C)CC(CNC(=O)C1=CC=CC(C(=O)[O-])=C1)C1=CC=C(Cl)C=C1	REAL300004452155	0	46	0.0	-89.57	378.63	11.39	-78.18
C[NH+](C)CC(CNC(=O)C1=CC=C(C(=O)[O-])S1)C1=CC=C(Cl)C=C1	REAL300004452156	0	43	0.0	-69.69	379.25	9.50	-60.19
C[NH+](C)CC(CNC(=O)C1=CC=CC(C(=O)[O-])=N1)C1=CC=C(Cl)C=C1	REAL300004452157	0	45	0.0	-57.59	382.62	8.62	-48.97
C[NH+](C)CC(CNC(=O)CCC1=CC=C(C(=O)[O-])C=C1)C1=CC=C(Cl)C=C1	REAL300004452158	0	52	0.0	-83.54	424.47	12.90	-70.64
C[NH+](C)CC(CNC(=O)C1=CC=NC(C(=O)[O-])=C1)C1=CC=C(Cl)C=C1	REAL300004452159	0	45	0.0	-95.88	380.60	8.58	-87.30
C[NH+](C)CC(CNC(=O)C=CC1=CC=C(C(=O)[O-])C=C1)C1=CC=C(Cl)C=C1	REAL300004452160	0	50	0.0	-83.65	412.92	12.60	-71.05
C[NH+](C)CC(CNC(=O)C1=CC=C(C(=O)[O-])O1)C1=CC=C(Cl)C=C1	REAL300004452161	0	43	0.0	-62.03	370.94	8.74	-53.29
C[NH+](C)CC(CNC(=O)CCC1=CC=CC=C1C(=O)[O-])C1=CC=C(Cl)C=C1	REAL300004452162	0	52	0.0	-72.64	415.38	12.68	-59.96
C[NH+](C)CC(CNC(=O)CC1=CC=CC(C(=O)[O-])=C1)C1=CC=C(Cl)C=C1	REAL300004452163	0	49	0.0	-89.23	409.18	11.02	-78.21
C[NH+](C)CC(CNC(=O)C1(C(=O)[O-])CC1)C1=CC=C(Cl)C=C1	REAL300004452164	0	43	0.0	-47.95	355.66	8.99	-38.96
C[NH+](C)CC(CNC(=O)C1(C(=O)[O-])CC1)C1=CC=C(Cl)C=C1	REAL300004452165	0	43	0.0	-47.95	355.66	8.99	-38.96
C[NH+](C)CC(CNC(=O)C1CCCC(C(=O)[O-])C1)C1=CC=C(Cl)C=C1	REAL300004452166	0	52	0.0	-89.90	398.20	11.47	-78.43
C[NH+](C)CC(CNC(=O)C1=CC=C(C(=O)[O-])N=C1)C1=CC=C(Cl)C=C1	REAL300004452167	0	45	0.0	-78.80	380.83	8.57	-70.23
C[NH+](C)CC(CNC(=O)C1=CC=C(C(=O)[O-])C=N1)C1=CC=C(Cl)C=C1	REAL300004452168	0	45	0.0	-67.16	381.92	8.61	-58.55
C[NH+](C)CC(CNC(=O)CC(C)(C)CC(=O)[O-])C1=CC=C(Cl)C=C1	REAL300004452169	0	51	0.0	-79.34	394.17	9.77	-69.57
C[NH+](C)CC(CNC(=O)C1=CC=C(C(=O)[O-])C=C1F)C1=CC=C(Cl)C=C1	REAL300004452170	0	46	0.0	-77.68	383.14	11.46	-66.22
C[NH+](C)CC(CNC(=O)C1=CN=C(C(=O)[O-])C=N1)C1=CC=C(Cl)C=C1	REAL300004452171	0	44	0.0	-65.78	371.59	7.80	-57.98
C[NH+](C)CC(CNC(=O)[C@H]1CC[C@H](C(=O)[O-])CC1)C1=CC=C(Cl)C=C1	REAL300004452172	0	52	0.0	-77.76	404.53	11.66	-66.10
C[NH+](C)CC(CNC(=O)C1CCC(C(=O)[O-])CC1)C1=CC=C(Cl)C=C1	REAL300004452173	0	52	0.0	-77.76	404.52	11.66	-66.10
C[NH+](C)CC(CNC(=O)CC1=CC=C(C(=O)[O-])C=C1)C1=CC=C(Cl)C=C1	REAL300004452174	0	49	0.0	-94.25	409.58	11.03	-83.22
C[NH+](C)CC(CNC(=O)CN1C=C(C(=O)[O-])N=N1)C1=CC=C(Cl)C=C1	REAL300004452175	0	45	0.0	-93.82	380.22	8.07	-85.75
CC1=NC(C(=O)NCC(C[NH+](C)C)C2=CC=C(Cl)C=C2)=CC=C1C(=O)[O-]	REAL300004452176	0	48	0.0	-67.78	398.29	9.13	-58.65
C[NH+](C)CC(CNC(=O)C1=CC=C(C(=O)[O-])C=C1)C1=CC=C(Cl)C=C1	REAL300004452177	0	46	0.0	-80.78	384.50	10.33	-70.45
C[NH+](C)CC(CNC(=O)[C@H]1CC[C@@H](C(=O)[O-])C1)C1=CC=C(Cl)C=C1	REAL300004452178	0	49	0.0	-87.92	391.91	9.94	-77.98
C[NH+](C)CC(CNC(=O)C1=CC=CC(CC(=O)[O-])=C1)C1=CC=C(Cl)C=C1	REAL300004452179	0	49	0.0	-85.93	407.10	11.12	-74.81
C[NH+](C)CC(CNC(=O)C1=C(CC(=O)[O-])OC=C1)C1=CC=C(Cl)C=C1	REAL300004452180	0	46	0.0	-83.64	387.41	9.26	-74.38
CC1=COC(CC(=O)[O-])=C1C(=O)NCC(C[NH+](C)C)C1=CC=C(Cl)C=C1	REAL300004452181	0	49	0.0	-60.01	414.31	9.88	-50.13
C[NH+](C)CC(CNC(=O)C1=CC(C(=O)[O-])=CC=N1)C1=CC=C(Cl)C=C1	REAL300004452182	0	45	0.0	-77.90	382.22	8.63	-69.27
C[NH+](C)CC(CNC(=O)C12CC(C(=O)[O-])(C1)C2)C1=CC=C(Cl)C=C1	REAL300004452183	0	47	0.0	-73.85	381.64	10.99	-62.86
C[NH+](C)CC(CNC(=O)C1(C(=O)[O-])CCC1)C1=CC=C(Cl)C=C1	REAL300004452184	0	46	0.0	-36.03	361.14	10.41	-25.62
C[NH+](C)CC(CNC(=O)C(C)(C)C(=O)[O-])C1=CC=C(Cl)C=C1	REAL300004452185	0	45	0.0	-83.89	364.36	9.54	-74.35
C[NH+](C)CC(CNC(=O)CC1CCC(C(=O)[O-])CC1)C1=CC=C(Cl)C=C1	REAL300004452186	0	55	0.0	-77.94	422.29	11.04	-66.90
C[NH+](C)CC(CNC(=O)C12CCC(C(=O)[O-])(CC1)C2)C1=CC=C(Cl)C=C1	REAL300004452187	0	53	0.0	-91.32	418.31	10.72	-80.60
C[NH+](C)CC(CNC(=O)C12CCC(C(=O)[O-])(CC1)CC2)C1=CC=C(Cl)C=C1	REAL300004452188	0	56	0.0	-83.13	427.89	11.23	-71.90
C[NH+](C)CC(CNC(=O)CC(C)(C)CC(=O)[O-])C1=CC=C(Cl)C=C1	REAL300004452189	0	51	0.0	-79.34	394.17	9.77	-69.57
C[NH+](C)CC(CNC(=O)CCCC(=O)[O-])C1=CC=C(Cl)C=C1	REAL300004452190	0	45	0.0	-82.50	371.82	8.95	-73.55
CC(CC(=O)[O-])CC(=O)NCC(C[NH+](C)C)C1=CC=C(Cl)C=C1	REAL300004452191	0	48	0.0	-81.71	384.42	9.39	-72.32
C[NH+](C)CC(CNC(=O)C1=NOC(C(=O)[O-])=C1)C1=CC=C(Cl)C=C1	REAL300004452192	0	42	0.0	-60.89	359.47	8.96	-51.93
C[NH+](C)CC(CNC(=O)C1(C(=O)[O-])CCCC1)C1=CC=C(Cl)C=C1	REAL300004452193	0	49	0.0	-54.74	377.29	11.07	-43.67
CC1=C(C(=O)NCC(C[NH+](C)C)C2=CC=C(Cl)C=C2)C=C(C(=O)[O-])O1	REAL300004452194	0	46	0.0	-68.21	388.09	9.49	-58.72
CC1=C(C(=O)[O-])OC(C(=O)NCC(C[NH+](C)C)C2=CC=C(Cl)C=C2)=C1	REAL300004452195	0	46	0.0	-62.08	388.97	9.32	-52.76
C[NH+](C)CC(CNC(=O)CN1C=C(C(=O)[O-])C=N1)C1=CC=C(Cl)C=C1	REAL300004452196	0	46	0.0	-89.30	385.14	9.55	-79.75
C[NH+](C)CC(CNC(=O)C1=CC=C(C=CC(=O)[O-])O1)C1=CC=C(Cl)C=C1	REAL300004452197	0	47	0.0	-66.50	404.51	9.92	-56.58
C[NH+](C)CC(CNC(=O)C1(C(=O)[O-])CC2(CCC2)C1)C1=CC=C(Cl)C=C1	REAL300004452198	0	53	0.0	-49.27	415.04	11.13	-38.14
C[NH+](C)CC(CNC(=O)C1=CC=C(OCC(=O)[O-])C=C1)C1=CC=C(Cl)C=C1	REAL300004452199	0	50	0.0	-78.24	409.62	11.68	-66.56
C[NH+](C)CC(CNC(=O)CCSCC(=O)[O-])C1=CC=C(Cl)C=C1	REAL300004452200	0	46	0.0	-75.28	388.44	10.59	-64.69
C[NH+](C)CC(CNC(=O)C1=CC=C(C(=O)[O-])C=N1)C1=CC=C(Cl)C=C1	REAL300004452201	0	45	0.0	-67.16	381.92	8.61	-58.55
C[NH+](C)CC(CNC(=O)COCC(=O)[O-])C1=CC=C(Cl)C=C1	REAL300004452202	0	43	0.0	-84.48	363.94	8.20	-76.28
CN1N=C(C(=O)[O-])C=C1C(=O)NCC(C[NH+](C)C)C1=CC=C(Cl)C=C1	REAL300004452203	0	46	0.0	-68.23	380.68	9.06	-59.17
C[C@@H]1C[C@H](C(=O)NCC(C[NH+](C)C)C2=CC=C(Cl)C=C2)O[C@H]1C(=O)[O-]	REAL300004452204	0	50	0.0	-88.11	406.40	9.85	-78.26
C[NH+](C)CC(CNC(=O)C(C)(C)CCC(=O)[O-])C1=CC=C(Cl)C=C1	REAL300004452205	0	51	0.0	-86.61	402.81	9.89	-76.72
C[NH+](C)CC(CNC(=O)C1=CC=C(CC(=O)[O-])C=C1)C1=CC=C(Cl)C=C1	REAL300004452206	0	49	0.0	-77.54	406.70	11.10	-66.44
C[NH+](C)CC(CNC(=O)C1=CC=C(C=CC(=O)[O-])C=C1)C1=CC=C(Cl)C=C1	REAL300004452207	0	50	0.0	-79.90	410.70	12.68	-67.22
C[NH+](C)CC(CNC(=O)C=CC1=CC(C(=O)[O-])=CO1)C1=CC=C(Cl)C=C1	REAL300004452208	0	47	0.0	-81.56	403.57	9.76	-71.80
C[NH+](C)CC(CNC(=O)C1=CC=CC=C1CCC(=O)[O-])C1=CC=C(Cl)C=C1	REAL300004452209	0	52	0.0	-89.59	419.70	11.90	-77.69
C[NH+](C)CC(CNC(=O)COCC1=C(C(=O)[O-])N=CO1)C1=CC=C(Cl)C=C1	REAL300004452210	0	49	0.0	-89.27	411.17	7.15	-82.12
C[NH+](C)CC(CNC(=O)C=CC1=CC=C(C(=O)[O-])O1)C1=CC=C(Cl)C=C1	REAL300004452211	0	47	0.0	-73.43	405.10	10.12	-63.31
C[NH+](C)CC(CNC(=O)[C@H]1CC[C@@H](C(=O)[O-])C1)C1=CC=C(Cl)C=C1	REAL300004452212	0	49	0.0	-87.92	391.91	9.94	-77.98
CC1=CC=C(C(=O)NCC(C[NH+](C)C)C2=CC=C(Cl)C=C2)C=C1C(=O)[O-]	REAL300004452213	0	49	0.0	-93.01	400.61	10.87	-82.14
C[NH+](C)CC(CNC(=O)C1=CN=CC(C(=O)[O-])=C1)C1=CC=C(Cl)C=C1	REAL300004452214	0	45	0.0	-84.25	379.78	8.55	-75.70
CC1=NC=C(C(=O)[O-])C=C1C(=O)NCC(C[NH+](C)C)C1=CC=C(Cl)C=C1	REAL300004452215	0	48	0.0	-55.34	389.88	10.24	-45.10
C[NH+](C)CC(CNC(=O)CN1C=CC(C(=O)[O-])=N1)C1=CC=C(Cl)C=C1	REAL300004452216	0	46	0.0	-100.72	391.09	8.51	-92.21
C[NH+](C)CC(CNC(=O)CCCN1C=CC(C(=O)[O-])=N1)C1=CC=C(Cl)C=C1	REAL300004452217	0	52	0.0	-101.29	434.60	9.88	-91.41
C[NH+](C)CC(CNC(=O)[C@H]1CC[C@H]1C(=O)[O-])C1=CC=C(Cl)C=C1	REAL300004452218	0	46	0.0	-55.26	373.16	9.30	-45.96
C[NH+](C)CC(CNC(=O)[C@H]1CC[C@@H](CCC(=O)[O-])O1)C1=CC=C(Cl)C=C1	REAL300004452219	0	53	0.0	-90.82	428.26	10.26	-80.56
C[NH+](C)CC(CNC(=O)CC[C@@H]1C[C@H](C(=O)[O-])CO1)C1=CC=C(Cl)C=C1	REAL300004452220	0	53	0.0	-82.07	427.31	9.15	-72.92
C[NH+](C)CC(CNC(=O)[C@H]1CC[C@H]1C(=O)[O-])C1=CC=C(Cl)C=C1	REAL300004452221	0	46	0.0	-55.26	373.16	9.30	-45.96
C[NH+](C)CC(CNC(=O)[C@H]1C[C@H]1C(=O)[O-])C1=CC=C(Cl)C=C1	REAL300004452222	0	43	0.0	-61.98	359.43	8.78	-53.20
CC1=C(C(=O)NCC(C[NH+](C)C)C2=CC=C(Cl)C=C2)OC(C(=O)[O-])=C1	REAL300004452223	0	46	0.0	-55.72	382.84	10.47	-45.25
C[NH+](C)CC(CNC(=O)[C@@H]1C2C=CC(CC2)[C@@H]1C(=O)[O-])C1=CC=C(Cl)C=C1	REAL300004452224	0	54	0.0	-44.30	407.58	11.70	-32.60
CCC(C(=O)[O-])C(=O)NCC(C[NH+](C)C)C1=CC=C(Cl)C=C1	REAL300004452225	0	45	0.0	-56.91	369.72	8.72	-48.19
CC(C)C(C(=O)[O-])C(=O)NCC(C[NH+](C)C)C1=CC=C(Cl)C=C1	REAL300004452226	0	48	0.0	-65.97	388.04	9.15	-56.82
C[NH+](C)CC(CNC(=O)[C@H]1CCCC[C@H]1C(=O)[O-])C1=CC=C(Cl)C=C1	REAL300004452227	0	52	0.0	-79.59	397.99	11.10	-68.49
C[NH+](C)CC(CNC(=O)CN1CCCC(C(=O)[O-])C1)C1=CC=C(Cl)C=C1	REAL300004452228	1	54	0.0	-76.38	417.78	9.44	-66.94
C[NH+](C)CC(CNC(=O)[C@@H]1C[C@H]1C(=O)[O-])C1=CC=C(Cl)C=C1	REAL300004452229	0	43	0.0	-73.24	361.38	8.87	-64.37
C[NH+](C)CC(CNC(=O)C1CC2(CC2C(=O)[O-])C1)C1=CC=C(Cl)C=C1	REAL300004452230	0	50	0.0	-85.35	400.75	11.75	-73.60
C[NH+](C)CC(CNC(=O)[C@H]1C[C@@H](C(=O)[O-])C1)C1=CC=C(Cl)C=C1	REAL300004452231	0	46	0.0	-81.14	376.66	9.33	-71.81
CC(C)[C@@]1(C(=O)[O-])C[C@@H]1C(=O)NCC(C[NH+](C)C)C1=CC=C(Cl)C=C1	REAL300004452232	0	52	0.0	-87.98	414.16	11.53	-76.45
CC1=CC=C(C(=O)[O-])C=C1C(=O)NCC(C[NH+](C)C)C1=CC=C(Cl)C=C1	REAL300004452233	0	49	0.0	-61.12	400.65	11.03	-50.09
C[NH+](C)CC(CNC(=O)C1CC(C)(C(=O)[O-])C1)C1=CC=C(Cl)C=C1	REAL300004452234	0	49	0.0	-62.18	387.87	10.84	-51.34
C[NH+](C)CC(CNC(=O)C1=C(C(=O)[O-])SC=C1)C1=CC=C(Cl)C=C1	REAL300004452235	0	43	0.0	-88.15	371.69	10.30	-77.85
C[NH+](C)CC(CNC(=O)C1=CC(C(=O)[O-])=NN1)C1=CC=C(Cl)C=C1	REAL300004452236	0	43	0.0	-85.02	368.48	6.77	-78.25
CC1=C(C(=O)[O-])C=NC=C1C(=O)NCC(C[NH+](C)C)C1=CC=C(Cl)C=C1	REAL300004452237	0	48	0.0	-81.98	390.29	9.11	-72.87
CCCC(C(=O)[O-])C(=O)NCC(C[NH+](C)C)C1=CC=C(Cl)C=C1	REAL300004452238	0	48	0.0	-36.57	374.09	10.80	-25.77
CC1=CC(C(=O)[O-])=CC=C1C(=O)NCC(C[NH+](C)C)C1=CC=C(Cl)C=C1	REAL300004452239	0	49	0.0	-80.06	400.81	11.02	-69.04
C[NH+](C)CC(CNC(=O)C1=CC=C(C(=O)[O-])C=C1Cl)C1=CC=C(Cl)C=C1	REAL300004452240	0	46	0.0	-75.95	391.10	11.89	-64.06
C[NH+](C)CC(CNC(=O)C1CC2(CC(C(=O)[O-])C2)C1)C1=CC=C(Cl)C=C1	REAL300004452241	0	53	0.0	-83.15	425.94	11.20	-71.95
COC1=CC(C(=O)[O-])=NC(C(=O)NCC(C[NH+](C)C)C2=CC=C(Cl)C=C2)=C1	REAL300004452242	0	49	0.0	-56.38	412.47	7.94	-48.44
CN1C(C(=O)[O-])=CC=C1C(=O)NCC(C[NH+](C)C)C1=CC=C(Cl)C=C1	REAL300004452243	0	47	0.0	-81.17	387.43	9.55	-71.62
C[NH+](C)CC(CNC(=O)C1(C(=O)[O-])CC=CC1)C1=CC=C(Cl)C=C1	REAL300004452244	0	47	0.0	-59.16	381.09	9.88	-49.28
C[NH+](C)CC(CNC(=O)C1=CC=C(CCC(=O)[O-])C=C1)C1=CC=C(Cl)C=C1	REAL300004452245	0	52	0.0	-78.17	422.20	12.97	-65.20
CC1=NNC(C(=O)NCC(C[NH+](C)C)C2=CC=C(Cl)C=C2)=C1C(=O)[O-]	REAL300004452246	0	46	0.0	-83.61	380.04	8.17	-75.44
C[NH+](C)CC(CNC(=O)CC1(CC(=O)[O-])CC1)C1=CC=C(Cl)C=C1	REAL300004452247	0	49	0.0	-61.70	389.45	11.11	-50.59
C[NH+](C)CC(CNC(=O)C1=CSC(C(=O)[O-])=N1)C1=CC=C(Cl)C=C1	REAL300004452248	0	42	0.0	-57.01	374.18	7.50	-49.51
COC(C(=O)[O-])C(=O)NCC(C[NH+](C)C)C1=CC=C(Cl)C=C1	REAL300004452249	0	43	0.0	-55.18	353.98	9.12	-46.06
C[NH+](C)CC(CNC(=O)[C@@]1(C)C[C@H]1C(=O)[O-])C1=CC=C(Cl)C=C1	REAL300004452250	0	46	0.0	-87.62	378.93	9.39	-78.23
CC1=C(C(=O)NCC(C[NH+](C)C)C2=CC=C(Cl)C=C2)C=C(C(=O)[O-])S1	REAL300004452251	0	46	0.0	-63.78	395.05	10.20	-53.58
CC1=C(C(=O)[O-])C=CC(F)=C1C(=O)NCC(C[NH+](C)C)C1=CC=C(Cl)C=C1	REAL300004452252	0	49	0.0	-69.34	408.55	10.63	-58.71
C[NH+](C)CC(CNC(=O)CCC1=CC=CN=C1C(=O)[O-])C1=CC=C(Cl)C=C1	REAL300004452253	0	51	0.0	-77.60	418.19	9.77	-67.83
C[NH+](C)CC(CNC(=O)C12CC(C(=O)[O-])(C1)CO2)C1=CC=C(Cl)C=C1	REAL300004452254	0	48	0.0	-72.01	394.31	7.93	-64.08
CC(C(=O)[O-])C(=O)NCC(C[NH+](C)C)C1=CC=C(Cl)C=C1	REAL300004452255	0	42	0.0	-75.48	339.86	10.04	-65.44
C[NH+](C)CC(CNC(=O)/C=C/C1=CC=C(C(=O)[O-])C=C1)C1=CC=C(Cl)C=C1	REAL300004452256	0	50	0.0	-85.08	419.14	11.53	-73.55
CC1CC1(C(=O)[O-])C(=O)NCC(C[NH+](C)C)C1=CC=C(Cl)C=C1	REAL300004452257	0	46	0.0	-44.22	365.24	10.71	-33.51
C[NH+](C)CC(CNC(=O)C1(C(=O)[O-])CC2(CCC2)C1)C1=CC=C(Cl)C=C1	REAL300004452258	0	53	0.0	-49.27	415.04	11.13	-38.14
CN1N=CC(C(=O)[O-])=C1C(=O)NCC(C[NH+](C)C)C1=CC=C(Cl)C=C1	REAL300004452259	0	46	0.0	-89.92	379.03	9.10	-80.82
C[NH+](C)CC(CNC(=O)C1=CC2=C(N1)C(C(=O)[O-])=CO2)C1=CC=C(Cl)C=C1	REAL300004452260	0	47	0.0	-67.64	401.14	8.49	-59.15
CC1=C(C(=O)[O-])C=CC=C1C(=O)NCC(C[NH+](C)C)C1=CC=C(Cl)C=C1	REAL300004452261	0	49	0.0	-90.55	394.79	10.90	-79.65
C[NH+](C)CC(CNC(=O)C=CC1=CC=C(C(=O)[O-])N=C1)C1=CC=C(Cl)C=C1	REAL300004452262	0	49	0.0	-86.01	414.79	9.72	-76.29
C=C1CCC1(C(=O)[O-])C(=O)NCC(C[NH+](C)C)C1=CC=C(Cl)C=C1	REAL300004452263	0	47	0.0	-50.68	385.58	9.77	-40.91
C[NH+](C)CC(CNC(=O)C1=CC(C(=O)[O-])=CS1)C1=CC=C(Cl)C=C1	REAL300004452264	0	43	0.0	-86.16	377.73	9.36	-76.80
C[NH+](C)CC(CNC(=O)[C@@H]1[C@H]2CC[C@H](O2)[C@@H]1C(=O)[O-])C1=CC=C(Cl)C=C1	REAL300004452265	0	51	0.0	-59.86	403.69	9.07	-50.79
CC(C)[C@]1(C(=O)NCC(C[NH+](C)C)C2=CC=C(Cl)C=C2)C[C@H]1C(=O)[O-]	REAL300004452266	0	52	0.0	-66.97	412.74	10.22	-56.75
CC1=CC(C(=O)[O-])=CC=C1CC(=O)NCC(C[NH+](C)C)C1=CC=C(Cl)C=C1	REAL300004452267	0	52	0.0	-96.41	426.00	11.49	-84.92
C[NH+](C)CC(CNC(=O)CC1=CC(C(=O)[O-])=CS1)C1=CC=C(Cl)C=C1	REAL300004452268	0	46	0.0	-91.13	394.61	11.23	-79.90
C[NH+](C)CC(CNC(=O)CC1=CC=C(C(=O)[O-])C(F)=C1)C1=CC=C(Cl)C=C1	REAL300004452269	0	49	0.0	-97.71	414.13	11.05	-86.66
C[NH+](C)CC(CNC(=O)[C@H]1[C@@H](C(=O)[O-])C1(C)C)C1=CC=C(Cl)C=C1	REAL300004452270	0	49	0.0	-58.28	385.06	10.95	-47.33
C[NH+](C)CC(CNC(=O)C12CCC(C(=O)[O-])(CC1)CC2)C1=CC=C(Cl)C=C1	REAL300004452271	0	56	0.0	-83.13	427.89	11.23	-71.90
CC1CC([NH+]2CCCC2)CN1C(=O)C1=CC=C(C(=O)[O-])C=C1	REAL300004452272	0	44	0.0	-76.66	336.32	9.13	-67.53
CC1CC([NH+]2CCCC2)CN1C(=O)C1=CC=CC(OCC(=O)[O-])=C1	REAL300004452273	0	48	0.0	-62.27	365.76	9.35	-52.92
CC1CC([NH+]2CCCC2)CN1C(=O)C1=CC=CC(C(=O)[O-])=C1	REAL300004452274	0	44	0.0	-58.07	336.22	9.13	-48.94
CC1CC([NH+]2CCCC2)CN1C(=O)C1=CC=C(C(=O)[O-])S1	REAL300004452275	0	41	0.0	-68.99	328.69	8.26	-60.73
CC1CC([NH+]2CCCC2)CN1C(=O)C1=CC=CC(C(=O)[O-])=N1	REAL300004452276	0	43	0.0	-50.47	334.69	8.28	-42.19
CC(SC1=CC=CC=C1C(=O)N1CC([NH+]2CCCC2)CC1C)C(=O)[O-]	REAL300004452277	0	51	0.0	-80.27	392.70	10.92	-69.35
CCOC1=CC(C(=O)N2CC([NH+]3CCCC3)CC2C)=CC=C1OCC(=O)[O-]	REAL300004452278	0	55	0.0	-85.87	416.76	10.04	-75.83
CC1CC([NH+]2CCCC2)CN1C(=O)CCC1=CC=C(C(=O)[O-])C=C1	REAL300004452279	0	50	0.0	-80.79	385.97	11.07	-69.72
CC1CC([NH+]2CCCC2)CN1C(=O)C1=CC=NC(C(=O)[O-])=C1	REAL300004452280	0	43	0.0	-94.81	329.81	7.30	-87.51
CC1CC([NH+]2CCCC2)CN1C(=O)C=CC1=CC=C(C(=O)[O-])C=C1	REAL300004452281	0	48	0.0	-82.18	373.44	10.75	-71.43
CC1CC([NH+]2CCCC2)CN1C(=O)CNS(=O)(=O)C1=CC=C(C(=O)[O-])C=C1	REAL300004452282	0	52	0.0	-79.21	418.57	5.94	-73.27
CC1CC([NH+]2CCCC2)CN1C(=O)C1=CC(C(=O)[O-])=CC([N+](=O)[O-])=C1	REAL300004452283	0	46	0.0	-57.36	362.86	9.73	-47.63
CC1CC([NH+]2CCCC2)CN1C(=O)C1=CC(C(=O)[O-])=CC([N+](=O)[O-])=C1	REAL300004452284	0	46	0.0	-57.36	362.86	9.73	-47.63
CC1=C(C(=O)[O-])C=NN1C1=CC=C(C(=O)N2CC([NH+]3CCCC3)CC2C)C=C1	REAL300004452285	0	54	0.0	-80.77	408.93	10.46	-70.31
CC1CC([NH+]2CCCC2)CN1C(=O)C1=CC(C(=O)[O-])=NN1C1=CC=CC=C1	REAL300004452286	0	51	0.0	-72.84	391.90	10.18	-62.66
CC1CC([NH+]2CCCC2)CN1C(=O)CCC1=CC=CC=C1C(=O)[O-]	REAL300004452287	0	50	0.0	-72.25	377.26	10.81	-61.44
CC1=CC(C(=O)N2CC([NH+]3CCCC3)CC2C)=CC(C)=C1OCC(=O)[O-]	REAL300004452288	0	54	0.0	-81.11	409.78	10.90	-70.21
CC1CC([NH+]2CCCC2)CN1C(=O)CC1=CC=CC(C(=O)[O-])=C1	REAL300004452289	0	47	0.0	-89.87	364.50	10.24	-79.63
CC1CC([NH+]2CCCC2)CN1C(=O)C1CCCC(C(=O)[O-])C1	REAL300004452290	0	50	0.0	-90.35	352.86	9.35	-81.00
CC1CC([NH+]2CCCC2)CN1C(=O)C1=CC=C(C(=O)[O-])N=C1	REAL300004452291	0	43	0.0	-74.62	331.20	7.31	-67.31
CC1CC([NH+]2CCCC2)CN1C(=O)C1=CC=C(C(=O)[O-])C=N1	REAL300004452292	0	43	0.0	-63.86	333.87	8.30	-55.56
CC1CC([NH+]2CCCC2)CN1C(=O)C1=CC=C(C(=O)[O-])C=C1F	REAL300004452293	0	44	0.0	-76.75	342.49	9.18	-67.57
CC1CC([NH+]2CCCC2)CN1C(=O)C1=CN=C(C(=O)[O-])C=N1	REAL300004452294	0	42	0.0	-67.58	328.15	6.36	-61.22
CC1CC([NH+]2CCCC2)CN1C(=O)[C@H]1CC[C@H](C(=O)[O-])CC1	REAL300004452295	0	50	0.0	-76.93	361.98	9.50	-67.43
CC1CC([NH+]2CCCC2)CN1C(=O)C1CCC(C(=O)[O-])CC1	REAL300004452296	0	50	0.0	-76.77	350.49	9.17	-67.60
CC1CC([NH+]2CCCC2)CN1C(=O)CC1=CC=C(C(=O)[O-])C=C1	REAL300004452297	0	47	0.0	-92.70	364.53	10.25	-82.45
CC1CC([NH+]2CCCC2)CN1C(=O)CN1C=C(C(=O)[O-])N=N1	REAL300004452298	0	43	0.0	-94.60	341.67	6.21	-88.39
CC1=NC(C(=O)N2CC([NH+]3CCCC3)CC2C)=CC=C1C(=O)[O-]	REAL300004452299	0	46	0.0	-65.68	348.82	8.71	-56.97
CC1CC([NH+]2CCCC2)CN1C(=O)C1=CC(Br)=CC(C(=O)[O-])=C1	REAL300004452300	0	44	0.0	-55.91	355.99	9.67	-46.24
CC1CC([NH+]2CCCC2)CN1C(=O)C1=CC=C(C(=O)[O-])C=C1	REAL300004452301	0	44	0.0	-76.66	336.32	9.13	-67.53
CC1CC([NH+]2CCCC2)CN1C(=O)C1=CC=CC(CC(=O)[O-])=C1	REAL300004452302	0	47	0.0	-66.17	356.88	9.84	-56.33
CC1CC([NH+]2CCCC2)CN1C(=O)C1=CC=CC=C1C1=CC=CC=C1C(=O)[O-]	REAL300004452303	0	54	0.0	-87.14	400.26	12.94	-74.20
CC1CC([NH+]2CCCC2)CN1C(=O)C1=C(CC(=O)[O-])OC=C1	REAL300004452304	0	44	0.0	-86.92	337.75	8.10	-78.82
CC1=COC(CC(=O)[O-])=C1C(=O)N1CC([NH+]2CCCC2)CC1C	REAL300004452305	0	47	0.0	-81.12	369.67	9.10	-72.02
CC1CC([NH+]2CCCC2)CN1C(=O)C1=CC(C(=O)[O-])=CC=N1	REAL300004452306	0	43	0.0	-78.63	332.75	8.24	-70.39
CC1CC([NH+]2CCCC2)CN1C(=O)CC1CCC(C(=O)[O-])CC1	REAL300004452307	0	53	0.0	-86.93	383.28	10.43	-76.50
CC1CC([NH+]2CCCC2)CN1C(=O)C12CCC(C(=O)[O-])(CC1)C2	REAL300004452308	0	51	0.0	-90.13	366.25	9.64	-80.49
CC1CC([NH+]2CCCC2)CN1C(=O)C12CCC(C(=O)[O-])(CC1)CC2	REAL300004452309	0	54	0.0	-79.19	372.73	9.78	-69.41
CC1CC([NH+]2CCCC2)CN1C(=O)C1=CC=NC2=C(C(=O)[O-])C=NN21	REAL300004452310	0	46	0.0	-92.03	367.73	8.24	-83.79
CC1CC([NH+]2CCCC2)CN1C(=O)C1=C(CC(=O)[O-])C2=CC=CC=C2N1	REAL300004452311	0	51	0.0	-92.36	387.19	10.44	-81.92
CC1CC([NH+]2CCCC2)CN1C(=O)CC1CCCC2=CC=C(C(=O)[O-])C=C21	REAL300004452312	0	57	0.0	-71.63	417.47	12.44	-59.19
CC1=C(C(=O)N2CC([NH+]3CCCC3)CC2C)C=C(C(=O)[O-])O1	REAL300004452313	0	44	0.0	-64.73	339.58	8.36	-56.37
CC1=C(C(=O)[O-])OC(C(=O)N2CC([NH+]3CCCC3)CC2C)=C1	REAL300004452314	0	44	0.0	-57.75	339.86	8.48	-49.27
CC1CC([NH+]2CCCC2)CN1C(=O)CN1C=C(C(=O)[O-])C=N1	REAL300004452315	0	44	0.0	-90.09	345.22	7.62	-82.47
CC1CC([NH+]2CCCC2)CN1C(=O)C1=CC=C(C=CC(=O)[O-])O1	REAL300004452316	0	45	0.0	-61.58	355.36	9.12	-52.46
CC1CC([NH+]2CCCC2)CN1C(=O)C1(C(=O)[O-])CC2(CCC2)C1	REAL300004452317	0	51	0.0	-52.34	364.79	9.85	-42.49
CC1CC([NH+]2CCCC2)CN1C(=O)C1=CC=C(OCC(=O)[O-])C=C1	REAL300004452318	0	48	0.0	-78.02	367.33	9.42	-68.60
CC1CC([NH+]2CCCC2)CN1C(=O)C1CC(C(=O)[O-])=NN1C1=CC=CC=C1	REAL300004452319	0	53	0.0	-87.20	405.98	10.08	-77.12
CC1CC([NH+]2CCCC2)CN1C(=O)CCSCC(=O)[O-]	REAL300004452320	0	44	0.0	-74.86	349.69	8.76	-66.10
CC1CC([NH+]2CCCC2)CN1C(=O)C1=CC=C(C(=O)[O-])C=N1	REAL300004452321	0	43	0.0	-63.86	333.87	8.30	-55.56
CC1CC([NH+]2CCCC2)CN1C(=O)C1=CC(C(=O)[O-])=NN1C	REAL300004452322	0	44	0.0	-69.39	335.85	6.82	-62.57
CC1CC([NH+]2CCCC2)CN1C(=O)[C@H]1C[C@@H](C)[C@H](C(=O)[O-])O1	REAL300004452323	0	48	0.0	-85.87	357.90	8.91	-76.96
CC1CC([NH+]2CCCC2)CN1C(=O)C1=CC=C(CC(=O)[O-])C=C1	REAL300004452324	0	47	0.0	-73.74	352.25	9.60	-64.14
CC1CC([NH+]2CCCC2)CN1C(=O)C1=CC=C(C=CC(=O)[O-])C=C1	REAL300004452325	0	48	0.0	-83.87	368.42	10.42	-73.45
CC1CC([NH+]2CCCC2)CN1C(=O)C=CC1=CC(C(=O)[O-])=CO1	REAL300004452326	0	45	0.0	-78.87	357.96	8.99	-69.88
CC1CC([NH+]2CCCC2)CN1C(=O)C1=CC=CC=C1CCC(=O)[O-]	REAL300004452327	0	50	0.0	-89.04	372.54	10.61	-78.43
CC1CC([NH+]2CCCC2)CN1C(=O)COCC1=C(C(=O)[O-])N=CO1	REAL300004452328	0	47	0.0	-89.64	372.64	5.31	-84.33
CC1CC([NH+]2CCCC2)CN1C(=O)C=CC1=CC=C(C(=O)[O-])O1	REAL300004452329	0	45	0.0	-68.79	359.58	9.34	-59.45
CC1=CC=C(C(=O)N2CC([NH+]3CCCC3)CC2C)C=C1C(=O)[O-]	REAL300004452330	0	47	0.0	-56.23	351.86	9.69	-46.54
CC1CC([NH+]2CCCC2)CN1C(=O)C1=CN=CC(C(=O)[O-])=C1	REAL300004452331	0	43	0.0	-56.79	331.22	7.37	-49.42
CC1=NC=C(C(=O)[O-])C=C1C(=O)N1CC([NH+]2CCCC2)CC1C	REAL300004452332	0	46	0.0	-60.55	353.72	8.04	-52.51
CC1CC([NH+]2CCCC2)CN1C(=O)CN1C=CC(C(=O)[O-])=N1	REAL300004452333	0	44	0.0	-102.95	345.94	7.71	-95.24
CC1CC([NH+]2CCCC2)CN1C(=O)CCCN1C=CC(C(=O)[O-])=N1	REAL300004452334	0	50	0.0	-101.99	389.54	9.12	-92.87
CC1CC([NH+]2CCCC2)CN1C(=O)[C@H]1CC[C@@H](CCC(=O)[O-])O1	REAL300004452335	0	51	0.0	-89.72	379.01	9.27	-80.45
CC1CC([NH+]2CCCC2)CN1C(=O)CC[C@@H]1C[C@H](C(=O)[O-])CO1	REAL300004452336	0	51	0.0	-78.42	382.40	8.42	-70.00
CC1=C(C(=O)N2CC([NH+]3CCCC3)CC2C)OC(C(=O)[O-])=C1	REAL300004452337	0	44	0.0	-57.65	339.75	8.58	-49.07
CC1CC([NH+]2CCCC2)CN1C(=O)[C@@H]1C2C=CC(CC2)[C@@H]1C(=O)[O-]	REAL300004452338	0	52	0.0	-67.34	369.63	10.78	-56.56
CC1CC([NH+]2CCCC2)CN1C(=O)[C@H]1CCCC[C@H]1C(=O)[O-]	REAL300004452339	0	50	0.0	-65.02	353.48	9.48	-55.54
CC1CC([NH+]2CCCC2)CN1C(=O)CN1CCCC(C(=O)[O-])C1	REAL300004452340	1	52	0.0	-75.39	378.69	7.55	-67.84
CC1CC([NH+]2CCCC2)CN1C(=O)C1(C(=O)[O-])CC1C1=CC=CC=C1	REAL300004452341	0	51	0.0	-74.29	386.50	11.10	-63.19
CC1CC([NH+]2CCCC2)CN1C(=O)C1=C(CC(=O)[O-])C2=CC=CC=C2N1	REAL300004452342	0	51	0.0	-92.36	387.19	10.44	-81.92
CC1CC([NH+]2CCCC2)CN1C(=O)CN1C=C(C(=O)[O-])C2=CC=CC=C21	REAL300004452343	0	51	0.0	-101.11	396.81	11.61	-89.50
CC1CC([NH+]2CCCC2)CN1C(=O)C1CC2(CC2C(=O)[O-])C1	REAL300004452344	0	48	0.0	-64.04	361.80	9.90	-54.14
CC(C)[C@@]1(C(=O)[O-])C[C@@H]1C(=O)N1CC([NH+]2CCCC2)CC1C	REAL300004452345	0	50	0.0	-91.58	367.91	10.61	-80.97
CC1=CC=C(C(=O)[O-])C=C1C(=O)N1CC([NH+]2CCCC2)CC1C	REAL300004452346	0	47	0.0	-59.59	354.11	9.73	-49.86
CC1CC([NH+]2CCCC2)CN1C(=O)C1=C(C(=O)[O-])SC=C1	REAL300004452347	0	41	0.0	-86.70	324.97	9.05	-77.65
CC1=C(C(=O)[O-])C=NC=C1C(=O)N1CC([NH+]2CCCC2)CC1C	REAL300004452348	0	46	0.0	-76.01	344.92	7.84	-68.17
CC1=CC(C(=O)[O-])=CC=C1C(=O)N1CC([NH+]2CCCC2)CC1C	REAL300004452349	0	47	0.0	-74.81	354.13	9.72	-65.09
CC1CC([NH+]2CCCC2)CN1C(=O)C1=CC=C(C(=O)[O-])C=C1Cl	REAL300004452350	0	44	0.0	-74.56	351.15	9.60	-64.96
CC1CC([NH+]2CCCC2)CN1C(=O)C1CC2(CC(C(=O)[O-])C2)C1	REAL300004452351	0	51	0.0	-80.43	379.40	10.41	-70.02
COC1=CC(C(=O)[O-])=NC(C(=O)N2CC([NH+]3CCCC3)CC2C)=C1	REAL300004452352	0	47	0.0	-49.61	364.40	7.61	-42.00
CC1CC([NH+]2CCCC2)CN1C(=O)C1=CC=C(C(=O)[O-])N1C	REAL300004452353	0	45	0.0	-79.37	337.27	8.44	-70.93
CC1CC([NH+]2CCCC2)CN1C(=O)C1=CC=C(CCC(=O)[O-])C=C1	REAL300004452354	0	50	0.0	-75.74	373.65	10.40	-65.34
CC1=NNC(C(=O)N2CC([NH+]3CCCC3)CC2C)=C1C(=O)[O-]	REAL300004452355	0	44	0.0	-60.77	342.39	6.23	-54.54
CC1=C(C(=O)[O-])C(C(=O)N2CC([NH+]3CCCC3)CC2C)=NN1	REAL300004452355	1	44	0.0	-84.32	333.45	7.59	-76.73
CC1CC([NH+]2CCCC2)CN1C(=O)C1CC2(C1)C(C(=O)[O-])C2(F)F	REAL300004452356	0	48	0.0	-77.25	373.49	10.05	-67.20
CC1CC([NH+]2CCCC2)CN1C(=O)C1=CSC(C(=O)[O-])=N1	REAL300004452357	0	40	0.0	-51.74	324.98	7.09	-44.65
CC1=C(C(=O)N2CC([NH+]3CCCC3)CC2C)C=C(C(=O)[O-])S1	REAL300004452358	0	44	0.0	-59.97	344.82	8.95	-51.02
CC1CC([NH+]2CCCC2)CN1C(=O)C1=CC2=C(SC(C(=O)[O-])=C2)S1	REAL300004452359	0	44	0.0	-82.88	364.16	9.65	-73.23
COC1=CC(C(=O)[O-])=C(Cl)C(C(=O)N2CC([NH+]3CCCC3)CC2C)=C1	REAL300004452360	0	48	0.0	-80.73	375.50	8.78	-71.95
CC1=C(C(=O)[O-])C=CC(F)=C1C(=O)N1CC([NH+]2CCCC2)CC1C	REAL300004452361	0	47	0.0	-65.52	364.54	9.90	-55.62
CC1CC([NH+]2CCCC2)CN1C(=O)C1=CC2=C(C(=O)[O-])C=CC=C2S1	REAL300004452362	0	47	0.0	-94.75	369.50	10.36	-84.39
CC1CC([NH+]2CCCC2)CN1C(=O)CCC1=CC=CN=C1C(=O)[O-]	REAL300004452363	0	49	0.0	-77.24	373.40	9.05	-68.19
CC1CC([NH+]2CCCC2)CN1C(=O)C12CC(C(=O)[O-])(C1)CO2	REAL300004452364	0	46	0.0	-70.17	347.39	7.33	-62.84
CC1CC([NH+]2CCCC2)CN1C(=O)/C=C/C1=CC=C(C(=O)[O-])C=C1	REAL300004452365	0	48	0.0	-82.17	373.40	10.76	-71.41
CC1CC([NH+]2CCCC2)CN1C(=O)C1(C(=O)[O-])CC2(CCC2)C1	REAL300004452366	0	51	0.0	-52.34	364.79	9.85	-42.49
CC1CC([NH+]2CCCC2)CN1C(=O)C1=C(C(=O)[O-])C=NN1C	REAL300004452367	0	44	0.0	-75.18	345.57	6.90	-68.28
CC1CC([NH+]2CCCC2)CN1C(=O)C1=CC2=C(N1)C(C(=O)[O-])=CS2	REAL300004452368	0	45	0.0	-59.58	358.28	8.67	-50.91
CC1CC([NH+]2CCCC2)CN1C(=O)C1=CC2=C(C=C(C(=O)[O-])S2)N1	REAL300004452369	0	45	0.0	-77.89	360.32	8.88	-69.01
CC1CC([NH+]2CCCC2)CN1C(=O)C1=CC2=C(N1)C(C(=O)[O-])=CO2	REAL300004452370	0	45	0.0	-62.78	351.59	7.87	-54.91
CC1=C(C(=O)[O-])C=CC=C1C(=O)N1CC([NH+]2CCCC2)CC1C	REAL300004452371	0	47	0.0	-84.60	349.58	9.66	-74.94
CC1CC([NH+]2CCCC2)CN1C(=O)C=CC1=CC=C(C(=O)[O-])N=C1	REAL300004452372	0	47	0.0	-82.39	368.13	8.91	-73.48
CC1CC([NH+]2CCCC2)CN1C(=O)C1=CC(C(=O)[O-])=CS1	REAL300004452373	0	41	0.0	-88.21	328.04	8.14	-80.07
CC1CC([NH+]2CCCC2)CN1C(=O)[C@@H]1[C@H]2CC[C@H](O2)[C@@H]1C(=O)[O-]	REAL300004452374	0	49	0.0	-74.42	359.44	8.03	-66.39
CC1CC([NH+]2CCCC2)CN1C(=O)C1=CC=CC2=C(C(=O)[O-])C=CC=C12	REAL300004452375	0	50	0.0	-79.56	374.98	11.25	-68.31
CC(C)[C@]1(C(=O)N2CC([NH+]3CCCC3)CC2C)C[C@H]1C(=O)[O-]	REAL300004452376	0	50	0.0	-59.24	363.50	9.39	-49.85
CC1=CC(C(=O)[O-])=CC=C1CC(=O)N1CC([NH+]2CCCC2)CC1C	REAL300004452377	0	50	0.0	-94.30	381.24	10.71	-83.59
CC1CC([NH+]2CCCC2)CN1C(=O)CC1=CC(C(=O)[O-])=CS1	REAL300004452378	0	44	0.0	-88.60	355.00	9.39	-79.21
CC1CC([NH+]2CCCC2)CN1C(=O)CC1=CC=C(C(=O)[O-])C(F)=C1	REAL300004452379	0	47	0.0	-95.96	367.69	10.20	-85.76
CC1CC([NH+]2CCCC2)CN1C(=O)C1=C2CCCCC2=C(C(=O)[O-])S1	REAL300004452380	0	51	0.0	-67.46	381.85	10.75	-56.71
CC1CC([NH+]2CCCC2)CN1C(=O)C12CCC(C(=O)[O-])(CC1)CC2	REAL300004452381	0	54	0.0	-79.19	372.73	9.78	-69.41
C=C(C)CN(CC1=CN(C(C)C)N=C1)C(=O)C[N@@H+]1CCCC(C(=O)[O-])C1	REAL300004452462	0	56	0.0	-47.37	429.20	10.78	-36.59
C=C(C)CN(CC1=CN(C(C)C)N=C1)C(=O)C[N@H+]1CCCC(C(=O)[O-])C1	REAL300004452462	1	56	0.0	-50.76	422.19	10.72	-40.04
CN1N=CC=C1C1CC(NC(=O)C[N@@H+]2CCCC(C(=O)[O-])C2)CCO1	REAL300004452590	0	51	0.0	-52.84	387.15	6.43	-46.41
CN1N=CC=C1C1CC(NC(=O)C[N@H+]2CCCC(C(=O)[O-])C2)CCO1	REAL300004452590	1	51	0.0	-55.29	384.48	6.82	-48.47
CN(CC1=CC=C(OCC(F)(F)F)C=C1)C(=O)C[N@@H+]1CCCC(C(=O)[O-])C1	REAL300004452716	0	50	0.0	-50.16	404.92	10.17	-39.99
CN(CC1=CC=C(OCC(F)(F)F)C=C1)C(=O)C[N@H+]1CCCC(C(=O)[O-])C1	REAL300004452716	1	50	0.0	-49.94	398.71	10.20	-39.74
O=C([O-])C1CCC[N@H+](CC(=O)NC2=CC=C(F)C=C2OC2CCOCC2)C1	REAL300004452839	1	52	0.0	-48.49	390.56	7.89	-40.60
O=C([O-])C1CCC[N@@H+](CC(=O)NC2=CC=C(F)C=C2OC2CCOCC2)C1	REAL300004452839	1	52	0.0	-48.33	392.63	7.55	-40.78
NS(=O)(=O)CCOCCNC(=O)C[N@@H+]1CCCC(C(=O)[O-])C1	REAL300004453004	0	45	0.0	-57.65	368.48	-0.55	-58.20
NS(=O)(=O)CCOCCNC(=O)C[N@H+]1CCCC(C(=O)[O-])C1	REAL300004453004	1	45	0.0	-58.19	369.12	-0.52	-58.71
CC(C)(CNC(=O)C[N@@H+]1CCCC(C(=O)[O-])C1)C1CCOCC1	REAL300004453120	0	53	0.0	-48.46	374.74	6.92	-41.54
CC(C)(CNC(=O)C[N@H+]1CCCC(C(=O)[O-])C1)C1CCOCC1	REAL300004453120	1	53	0.0	-45.77	366.51	6.47	-39.30
CC1=NOC(CC2CCCN(C(=O)C[N@@H+]3CCCC(C(=O)[O-])C3)C2)=N1	REAL300004453239	0	51	0.0	-51.76	385.76	7.58	-44.18
CC1=NOC(CC2CCCN(C(=O)C[N@H+]3CCCC(C(=O)[O-])C3)C2)=N1	REAL300004453239	1	51	0.0	-49.59	378.45	6.87	-42.72
O=C([O-])C1CCC[N@@H+](CC(=O)NCC(O)C2=CC=CC=C2F)C1	REAL300004453382	0	44	0.0	-50.09	344.64	5.15	-44.94
O=C([O-])C1CCC[N@H+](CC(=O)NCC(O)C2=CC=CC=C2F)C1	REAL300004453382	1	44	0.0	-50.40	351.13	5.11	-45.29
COC1=CC(OC)=CC(C(O)CNC(=O)C[N@@H+]2CCCC(C(=O)[O-])C2)=C1	REAL300004453553	0	52	0.0	-51.16	398.47	3.71	-47.45
COC1=CC(OC)=CC(C(O)CNC(=O)C[N@H+]2CCCC(C(=O)[O-])C2)=C1	REAL300004453553	1	52	0.0	-52.10	404.65	3.73	-48.37
COC1=CC=C(OC)C(C(O)CNC(=O)C[N@@H+]2CCCC(C(=O)[O-])C2)=C1	REAL300004453682	0	52	0.0	-49.79	396.99	3.77	-46.02
COC1=CC=C(OC)C(C(O)CNC(=O)C[N@H+]2CCCC(C(=O)[O-])C2)=C1	REAL300004453682	1	52	0.0	-50.72	403.49	3.72	-47.00
O=C([O-])C1CCC[N@H+](CC(=O)NCCNC2=CN=CC=N2)C1	REAL300004453775	0	43	0.0	-51.33	333.30	3.12	-48.21
O=C([O-])C1CCC[N@@H+](CC(=O)NCCNC2=CN=CC=N2)C1	REAL300004453775	1	43	0.0	-53.77	335.20	3.57	-50.20
O=C([O-])C1(C(=O)NCCC[NH+]2CCN(C3=CC=CC(C(F)(F)F)=C3)CC2)CC1	REAL300004453807	0	52	0.0	-62.85	414.81	8.68	-54.17
O=C([O-])C1(C(=O)NCCC[NH+]2CCN(C3=CC=CC(C(F)(F)F)=C3)CC2)CC1	REAL300004453808	0	52	0.0	-62.85	414.81	8.68	-54.17
O=C([O-])[C@@H]1C[C@@H]1C(=O)NCCC[NH+]1CCN(C2=CC=CC(C(F)(F)F)=C2)CC1	REAL300004453809	0	52	0.0	-72.61	418.28	8.45	-64.16
O=C([O-])[C@@H]1C[C@H]1C(=O)NCCC[NH+]1CCN(C2=CC=CC(C(F)(F)F)=C2)CC1	REAL300004453810	0	52	0.0	-81.35	420.38	8.58	-72.77
CC(C(=O)[O-])C(=O)NCCC[NH+]1CCN(C2=CC=CC(C(F)(F)F)=C2)CC1	REAL300004453811	0	51	0.0	-85.66	406.29	8.68	-76.98
CN1CC[N@H+](CCCNC(=O)C2=CC=C(C(=O)[O-])C=C2)C(C2=CC=CC=C2)C1	REAL300004453812	0	55	0.0	-77.58	415.62	8.49	-69.09
CN1CC[N@@H+](CCCNC(=O)C2=CC=C(C(=O)[O-])C=C2)C(C2=CC=CC=C2)C1	REAL300004453812	1	55	0.0	-76.47	426.62	9.10	-67.37
C[N@@H+]1CCN(CCCNC(=O)C2=CC=C(C(=O)[O-])C=C2)C(C2=CC=CC=C2)C1	REAL300004453812	1	55	0.0	-78.67	428.10	9.44	-69.23
C[N@H+]1CCN(CCCNC(=O)C2=CC=C(C(=O)[O-])C=C2)C(C2=CC=CC=C2)C1	REAL300004453812	1	55	0.0	-78.56	429.04	9.60	-68.96
CN1CC[N@H+](CCCNC(=O)C2=CC=CC(C(=O)[O-])=C2)C(C2=CC=CC=C2)C1	REAL300004453813	0	55	0.0	-88.78	415.63	8.47	-80.31
CN1CC[N@@H+](CCCNC(=O)C2=CC=CC(C(=O)[O-])=C2)C(C2=CC=CC=C2)C1	REAL300004453813	1	55	0.0	-86.98	426.63	9.08	-77.90
C[N@@H+]1CCN(CCCNC(=O)C2=CC=CC(C(=O)[O-])=C2)C(C2=CC=CC=C2)C1	REAL300004453813	1	55	0.0	-91.17	420.61	9.00	-82.17
C[N@H+]1CCN(CCCNC(=O)C2=CC=CC(C(=O)[O-])=C2)C(C2=CC=CC=C2)C1	REAL300004453813	1	55	0.0	-90.39	428.05	9.42	-80.97
CN1CC[N@H+](CCCNC(=O)C2=CC=C(C(=O)[O-])S2)C(C2=CC=CC=C2)C1	REAL300004453814	0	52	0.0	-68.44	420.86	8.25	-60.19
CN1CC[N@@H+](CCCNC(=O)C2=CC=C(C(=O)[O-])S2)C(C2=CC=CC=C2)C1	REAL300004453814	1	52	0.0	-68.43	420.92	8.25	-60.18
C[N@@H+]1CCN(CCCNC(=O)C2=CC=C(C(=O)[O-])S2)C(C2=CC=CC=C2)C1	REAL300004453814	1	52	0.0	-72.44	414.90	8.17	-64.27
C[N@H+]1CCN(CCCNC(=O)C2=CC=C(C(=O)[O-])S2)C(C2=CC=CC=C2)C1	REAL300004453814	1	52	0.0	-72.03	423.34	8.75	-63.28
CN1CC[N@H+](CCCNC(=O)C2=CC=CC(C(=O)[O-])=N2)C(C2=CC=CC=C2)C1	REAL300004453815	0	54	0.0	-61.65	413.74	6.75	-54.90
CN1CC[N@@H+](CCCNC(=O)C2=CC=CC(C(=O)[O-])=N2)C(C2=CC=CC=C2)C1	REAL300004453815	1	54	0.0	-61.11	424.75	7.37	-53.74
C[N@@H+]1CCN(CCCNC(=O)C2=CC=CC(C(=O)[O-])=N2)C(C2=CC=CC=C2)C1	REAL300004453815	1	54	0.0	-68.09	418.72	7.28	-60.81
C[N@H+]1CCN(CCCNC(=O)C2=CC=CC(C(=O)[O-])=N2)C(C2=CC=CC=C2)C1	REAL300004453815	1	54	0.0	-68.54	427.17	7.86	-60.68
CN1CC[N@H+](CCCNC(=O)C2=CC=NC(C(=O)[O-])=C2)C(C2=CC=CC=C2)C1	REAL300004453816	0	54	0.0	-91.02	411.71	6.70	-84.32
CN1CC[N@@H+](CCCNC(=O)C2=CC=NC(C(=O)[O-])=C2)C(C2=CC=CC=C2)C1	REAL300004453816	1	54	0.0	-89.36	422.72	7.33	-82.03
C[N@@H+]1CCN(CCCNC(=O)C2=CC=NC(C(=O)[O-])=C2)C(C2=CC=CC=C2)C1	REAL300004453816	1	54	0.0	-92.70	416.69	7.23	-85.47
C[N@H+]1CCN(CCCNC(=O)C2=CC=NC(C(=O)[O-])=C2)C(C2=CC=CC=C2)C1	REAL300004453816	1	54	0.0	-91.46	425.14	7.81	-83.65
CN1CC[N@H+](CCCNC(=O)CC2=CC=CC(C(=O)[O-])=C2)C(C2=CC=CC=C2)C1	REAL300004453817	0	58	0.0	-86.46	440.30	9.14	-77.32
CN1CC[N@@H+](CCCNC(=O)CC2=CC=CC(C(=O)[O-])=C2)C(C2=CC=CC=C2)C1	REAL300004453817	1	58	0.0	-84.32	451.31	9.76	-74.56
C[N@@H+]1CCN(CCCNC(=O)CC2=CC=CC(C(=O)[O-])=C2)C(C2=CC=CC=C2)C1	REAL300004453817	1	58	0.0	-89.15	445.28	9.67	-79.48
C[N@H+]1CCN(CCCNC(=O)CC2=CC=CC(C(=O)[O-])=C2)C(C2=CC=CC=C2)C1	REAL300004453817	1	58	0.0	-88.39	452.72	10.10	-78.29
CN1CC[N@H+](CCCNC(=O)C2(C(=O)[O-])CC2)C(C2=CC=CC=C2)C1	REAL300004453818	0	52	0.0	-55.05	388.25	7.03	-48.02
CN1CC[N@@H+](CCCNC(=O)C2(C(=O)[O-])CC2)C(C2=CC=CC=C2)C1	REAL300004453818	1	52	0.0	-53.40	399.25	7.64	-45.76
C[N@@H+]1CCN(CCCNC(=O)C2(C(=O)[O-])CC2)C(C2=CC=CC=C2)C1	REAL300004453818	1	52	0.0	-64.88	393.22	7.56	-57.32
C[N@H+]1CCN(CCCNC(=O)C2(C(=O)[O-])CC2)C(C2=CC=CC=C2)C1	REAL300004453818	1	52	0.0	-63.48	394.25	7.71	-55.77
CN1CC[N@H+](CCCNC(=O)C2CCCC(C(=O)[O-])C2)C(C2=CC=CC=C2)C1	REAL300004453819	0	61	0.0	-86.58	434.69	8.53	-78.05
CN1CC[N@@H+](CCCNC(=O)C2CCCC(C(=O)[O-])C2)C(C2=CC=CC=C2)C1	REAL300004453819	1	61	0.0	-83.29	451.44	9.29	-74.00
C[N@@H+]1CCN(CCCNC(=O)C2CCCC(C(=O)[O-])C2)C(C2=CC=CC=C2)C1	REAL300004453819	1	61	0.0	-87.18	454.74	9.80	-77.38
C[N@H+]1CCN(CCCNC(=O)C2CCCC(C(=O)[O-])C2)C(C2=CC=CC=C2)C1	REAL300004453819	1	61	0.0	-89.08	448.12	9.64	-79.44
CN1CC[N@H+](CCCNC(=O)C2=CC=C(C(=O)[O-])N=C2)C(C2=CC=CC=C2)C1	REAL300004453820	0	54	0.0	-77.11	411.50	6.69	-70.42
CN1CC[N@@H+](CCCNC(=O)C2=CC=C(C(=O)[O-])N=C2)C(C2=CC=CC=C2)C1	REAL300004453820	1	54	0.0	-76.05	422.50	7.30	-68.75
C[N@@H+]1CCN(CCCNC(=O)C2=CC=C(C(=O)[O-])N=C2)C(C2=CC=CC=C2)C1	REAL300004453820	1	54	0.0	-78.92	416.48	7.22	-71.70
C[N@H+]1CCN(CCCNC(=O)C2=CC=C(C(=O)[O-])N=C2)C(C2=CC=CC=C2)C1	REAL300004453820	1	54	0.0	-78.27	424.92	7.80	-70.47
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CN1CC[N@H+](CCCNC(=O)C2CC3(CC3C(=O)[O-])C2)C(C2=CC=CC=C2)C1	REAL300004453867	0	59	0.0	-77.70	436.67	8.80	-68.90
CN1CC[N@@H+](CCCNC(=O)C2CC3(CC3C(=O)[O-])C2)C(C2=CC=CC=C2)C1	REAL300004453867	1	59	0.0	-73.82	449.43	9.45	-64.37
C[N@@H+]1CCN(CCCNC(=O)C2CC3(CC3C(=O)[O-])C2)C(C2=CC=CC=C2)C1	REAL300004453867	1	59	0.0	-72.21	442.99	9.35	-62.86
C[N@H+]1CCN(CCCNC(=O)C2CC3(CC3C(=O)[O-])C2)C(C2=CC=CC=C2)C1	REAL300004453867	1	59	0.0	-71.88	451.43	9.93	-61.95
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CC(C)[C@]1(C(=O)NCCCN2CC[N@H+](C)CC2C2=CC=CC=C2)C[C@H]1C(=O)[O-]	REAL300004453892	1	61	0.0	-78.20	451.53	9.61	-68.59
CC(C)[C@]1(C(=O)NCCCN2CC[N@@H+](C)CC2C2=CC=CC=C2)C[C@H]1C(=O)[O-]	REAL300004453892	1	61	0.0	-64.79	447.43	9.31	-55.48
CN1CC[N@H+](CCCNC(=O)[C@H]2[C@@H](C(=O)[O-])C2(C)C)C(C2=CC=CC=C2)C1	REAL300004453893	0	58	0.0	-70.09	433.17	8.62	-61.47
CN1CC[N@@H+](CCCNC(=O)[C@H]2[C@@H](C(=O)[O-])C2(C)C)C(C2=CC=CC=C2)C1	REAL300004453893	1	58	0.0	-70.86	422.31	8.00	-62.86
C[N@@H+]1CCN(CCCNC(=O)[C@H]2[C@@H](C(=O)[O-])C2(C)C)C(C2=CC=CC=C2)C1	REAL300004453893	1	58	0.0	-76.82	434.75	8.96	-67.86
C[N@H+]1CCN(CCCNC(=O)[C@H]2[C@@H](C(=O)[O-])C2(C)C)C(C2=CC=CC=C2)C1	REAL300004453893	1	58	0.0	-77.64	428.35	8.68	-68.96
O=C([O-])C1=CC=C(C(=O)NCCC[NH+]2CCN(C3=CC=CC=C3)CC2)C=C1	REAL300004453894	0	52	0.0	-82.03	404.93	9.06	-72.97
O=C([O-])COC1=CC=CC(C(=O)NCCC[NH+]2CCN(C3=CC=CC=C3)CC2)=C1	REAL300004453895	0	56	0.0	-88.87	436.02	9.32	-79.55
O=C([O-])C1=CC=CC(C(=O)NCCC[NH+]2CCN(C3=CC=CC=C3)CC2)=C1	REAL300004453896	0	52	0.0	-91.79	404.94	9.04	-82.75
O=C([O-])C1=CC=C(C(=O)NCCC[NH+]2CCN(C3=CC=CC=C3)CC2)S1	REAL300004453897	0	49	0.0	-74.34	399.23	8.21	-66.13
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O=C([O-])C1=CC=CC=C1CCC(=O)NCCC[NH+]1CCN(C2=CC=CC=C2)CC1	REAL300004453903	0	58	0.0	-76.92	442.45	10.27	-66.65
O=C([O-])C1=CC(CC(=O)NCCC[NH+]2CCN(C3=CC=CC=C3)CC2)=CC=C1	REAL300004453904	0	55	0.0	-89.37	429.61	9.71	-79.66
O=C([O-])C1(C(=O)NCCC[NH+]2CCN(C3=CC=CC=C3)CC2)CC1	REAL300004453905	0	49	0.0	-59.16	376.08	7.69	-51.47
O=C([O-])C1(C(=O)NCCC[NH+]2CCN(C3=CC=CC=C3)CC2)CC1	REAL300004453906	0	49	0.0	-59.16	376.08	7.69	-51.47
O=C([O-])C1CCCC(C(=O)NCCC[NH+]2CCN(C3=CC=CC=C3)CC2)C1	REAL300004453907	0	58	0.0	-89.61	424.52	9.12	-80.49
O=C([O-])C1=CC=C(C(=O)NCCC[NH+]2CCN(C3=CC=CC=C3)CC2)C=N1	REAL300004453908	0	51	0.0	-81.79	400.81	7.26	-74.53
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CC(C)(CC(=O)[O-])CC(=O)NCCC[NH+]1CCN(C2=CC=CC=C2)CC1	REAL300004453910	0	57	0.0	-79.58	414.09	8.47	-71.11
O=C([O-])C1=CC=C(C(=O)NCCC[NH+]2CCN(C3=CC=CC=C3)CC2)C(F)=C1	REAL300004453911	0	52	0.0	-82.35	409.46	9.11	-73.24
O=C([O-])C1=CN=C(C(=O)NCCC[NH+]2CCN(C3=CC=CC=C3)CC2)C=N1	REAL300004453912	0	50	0.0	-74.45	397.92	5.45	-69.00
O=C([O-])[C@H]1CC[C@H](C(=O)NCCC[NH+]2CCN(C3=CC=CC=C3)CC2)CC1	REAL300004453913	0	58	0.0	-80.27	429.24	9.20	-71.07
O=C([O-])C1CCC(C(=O)NCCC[NH+]2CCN(C3=CC=CC=C3)CC2)CC1	REAL300004453914	0	58	0.0	-80.96	431.05	9.29	-71.67
O=C([O-])C1=CC=C(CC(=O)NCCC[NH+]2CCN(C3=CC=CC=C3)CC2)C=C1	REAL300004453915	0	55	0.0	-91.69	429.60	9.72	-81.97
O=C([O-])C1=CN(CC(=O)NCCC[NH+]2CCN(C3=CC=CC=C3)CC2)N=N1	REAL300004453916	0	51	0.0	-93.45	406.75	5.70	-87.75
CC1=NC(C(=O)NCCC[NH+]2CCN(C3=CC=CC=C3)CC2)=CC=C1C(=O)[O-]	REAL300004453917	0	54	0.0	-71.81	418.60	7.83	-63.98
O=C([O-])C1=CC=C(C(=O)NCCC[NH+]2CCN(C3=CC=CC=C3)CC2)C=C1	REAL300004453918	0	52	0.0	-82.03	404.93	9.06	-72.97
O=C([O-])[C@@H]1CC[C@H](C(=O)NCCC[NH+]2CCN(C3=CC=CC=C3)CC2)C1	REAL300004453919	0	55	0.0	-85.83	412.18	8.57	-77.26
O=C([O-])CC1=CC=CC(C(=O)NCCC[NH+]2CCN(C3=CC=CC=C3)CC2)=C1	REAL300004453920	0	55	0.0	-85.08	427.12	9.81	-75.27
O=C([O-])CC1=C(C(=O)NCCC[NH+]2CCN(C3=CC=CC=C3)CC2)C=CO1	REAL300004453921	0	52	0.0	-83.07	407.39	7.96	-75.11
CC1=COC(CC(=O)[O-])=C1C(=O)NCCC[NH+]1CCN(C2=CC=CC=C2)CC1	REAL300004453922	0	55	0.0	-63.78	434.24	8.58	-55.20
O=C([O-])C1=CC=NC(C(=O)NCCC[NH+]2CCN(C3=CC=CC=C3)CC2)=C1	REAL300004453923	0	51	0.0	-79.30	402.53	7.33	-71.97
O=C([O-])C12CC(C(=O)NCCC[NH+]3CCN(C4=CC=CC=C4)CC3)(C1)C2	REAL300004453924	0	53	0.0	-79.51	408.16	8.62	-70.89
O=C([O-])C1(C(=O)NCCC[NH+]2CCN(C3=CC=CC=C3)CC2)CCC1	REAL300004453925	0	52	0.0	-61.80	391.73	8.03	-53.77
CC(C)(C(=O)[O-])C(=O)NCCC[NH+]1CCN(C2=CC=CC=C2)CC1	REAL300004453926	0	51	0.0	-83.45	384.69	8.31	-75.14
O=C([O-])C1CCC(CC(=O)NCCC[NH+]2CCN(C3=CC=CC=C3)CC2)CC1	REAL300004453927	0	61	0.0	-86.40	449.74	9.97	-76.43
O=C([O-])C12CCC(C(=O)NCCC[NH+]3CCN(C4=CC=CC=C4)CC3)(CC1)C2	REAL300004453928	0	59	0.0	-89.48	438.89	9.42	-80.06
O=C([O-])C12CCC(C(=O)NCCC[NH+]3CCN(C4=CC=CC=C4)CC3)(CC1)CC2	REAL300004453929	0	62	0.0	-83.31	448.50	9.94	-73.37
CC(C)(CC(=O)[O-])CC(=O)NCCC[NH+]1CCN(C2=CC=CC=C2)CC1	REAL300004453930	0	57	0.0	-79.58	414.09	8.47	-71.11
O=C([O-])CCCC(=O)NCCC[NH+]1CCN(C2=CC=CC=C2)CC1	REAL300004453931	0	51	0.0	-82.74	391.74	7.65	-75.09
CC(CC(=O)[O-])CC(=O)NCCC[NH+]1CCN(C2=CC=CC=C2)CC1	REAL300004453932	0	54	0.0	-81.63	404.34	8.09	-73.54
O=C([O-])C1=CC(C(=O)NCCC[NH+]2CCN(C3=CC=CC=C3)CC2)=NO1	REAL300004453933	0	48	0.0	-70.11	385.80	6.61	-63.50
O=C([O-])C1(C(=O)NCCC[NH+]2CCN(C3=CC=CC=C3)CC2)CCCC1	REAL300004453934	0	55	0.0	-63.92	406.73	8.66	-55.26
CC1=C(C(=O)NCCC[NH+]2CCN(C3=CC=CC=C3)CC2)C=C(C(=O)[O-])O1	REAL300004453935	0	52	0.0	-74.09	408.06	8.19	-65.90
CC1=C(C(=O)[O-])OC(C(=O)NCCC[NH+]2CCN(C3=CC=CC=C3)CC2)=C1	REAL300004453936	0	52	0.0	-69.64	409.29	8.02	-61.62
O=C([O-])C1=CN(CC(=O)NCCC[NH+]2CCN(C3=CC=CC=C3)CC2)N=C1	REAL300004453937	0	52	0.0	-89.59	411.68	7.19	-82.40
O=C([O-])C=CC1=CC=C(C(=O)NCCC[NH+]2CCN(C3=CC=CC=C3)CC2)O1	REAL300004453938	0	53	0.0	-73.02	424.49	8.63	-64.39
O=C([O-])C1(C(=O)NCCC[NH+]2CCN(C3=CC=CC=C3)CC2)CC2(CCC2)C1	REAL300004453939	0	59	0.0	-61.10	435.56	9.70	-51.40
O=C([O-])COC1=CC=C(C(=O)NCCC[NH+]2CCN(C3=CC=CC=C3)CC2)C=C1	REAL300004453940	0	56	0.0	-81.97	435.43	9.29	-72.68
O=C([O-])CSCCC(=O)NCCC[NH+]1CCN(C2=CC=CC=C2)CC1	REAL300004453941	0	52	0.0	-78.61	414.77	8.24	-70.37
O=C([O-])C1=CC=C(C(=O)NCCC[NH+]2CCN(C3=CC=CC=C3)CC2)N=C1	REAL300004453942	0	51	0.0	-71.74	402.34	7.31	-64.43
O=C([O-])COCC(=O)NCCC[NH+]1CCN(C2=CC=CC=C2)CC1	REAL300004453943	0	49	0.0	-85.05	383.87	6.90	-78.15
CN1N=C(C(=O)[O-])C=C1C(=O)NCCC[NH+]1CCN(C2=CC=CC=C2)CC1	REAL300004453944	0	52	0.0	-79.45	407.37	6.70	-72.75
C[C@@H]1C[C@H](C(=O)NCCC[NH+]2CCN(C3=CC=CC=C3)CC2)O[C@H]1C(=O)[O-]	REAL300004453945	0	56	0.0	-87.44	426.77	8.51	-78.93
CC(C)(CCC(=O)[O-])C(=O)NCCC[NH+]1CCN(C2=CC=CC=C2)CC1	REAL300004453946	0	57	0.0	-85.33	422.90	8.60	-76.73
O=C([O-])CC1=CC=C(C(=O)NCCC[NH+]2CCN(C3=CC=CC=C3)CC2)C=C1	REAL300004453947	0	55	0.0	-78.93	426.61	9.77	-69.16
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O=C([O-])C1=COC(C=CC(=O)NCCC[NH+]2CCN(C3=CC=CC=C3)CC2)=C1	REAL300004453949	0	53	0.0	-81.89	424.00	8.48	-73.41
O=C([O-])CCC1=CC=CC=C1C(=O)NCCC[NH+]1CCN(C2=CC=CC=C2)CC1	REAL300004453950	0	58	0.0	-86.13	440.30	10.58	-75.55
O=C([O-])C1=CC=C(C=CC(=O)NCCC[NH+]2CCN(C3=CC=CC=C3)CC2)O1	REAL300004453951	0	53	0.0	-77.45	425.54	8.85	-68.60
O=C([O-])[C@@H]1CC[C@H](C(=O)NCCC[NH+]2CCN(C3=CC=CC=C3)CC2)C1	REAL300004453952	0	55	0.0	-85.83	412.18	8.57	-77.26
CC1=CC=C(C(=O)NCCC[NH+]2CCN(C3=CC=CC=C3)CC2)C=C1C(=O)[O-]	REAL300004453953	0	55	0.0	-92.72	424.98	9.67	-83.05
O=C([O-])C1=CN=CC(C(=O)NCCC[NH+]2CCN(C3=CC=CC=C3)CC2)=C1	REAL300004453954	0	51	0.0	-83.87	400.09	7.25	-76.62
CC1=NC=C(C(=O)[O-])C=C1C(=O)NCCC[NH+]1CCN(C2=CC=CC=C2)CC1	REAL300004453955	0	54	0.0	-68.16	416.38	7.91	-60.25
O=C([O-])C1=NN(CC(=O)NCCC[NH+]2CCN(C3=CC=CC=C3)CC2)C=C1	REAL300004453956	0	52	0.0	-99.62	411.01	7.21	-92.41
O=C([O-])C1=NN(CCCC(=O)NCCC[NH+]2CCN(C3=CC=CC=C3)CC2)C=C1	REAL300004453957	0	58	0.0	-99.90	454.62	8.58	-91.32
O=C([O-])[C@@H]1CC[C@@H]1C(=O)NCCC[NH+]1CCN(C2=CC=CC=C2)CC1	REAL300004453958	0	52	0.0	-68.75	392.30	7.89	-60.86
O=C([O-])CC[C@@H]1CC[C@H](C(=O)NCCC[NH+]2CCN(C3=CC=CC=C3)CC2)O1	REAL300004453959	0	59	0.0	-88.90	448.75	9.00	-79.90
O=C([O-])[C@@H]1CO[C@H](CCC(=O)NCCC[NH+]2CCN(C3=CC=CC=C3)CC2)C1	REAL300004453960	0	59	0.0	-81.24	447.74	7.84	-73.40
O=C([O-])[C@@H]1CC[C@@H]1C(=O)NCCC[NH+]1CCN(C2=CC=CC=C2)CC1	REAL300004453961	0	52	0.0	-68.75	392.30	7.89	-60.86
O=C([O-])[C@@H]1C[C@@H]1C(=O)NCCC[NH+]1CCN(C2=CC=CC=C2)CC1	REAL300004453962	0	49	0.0	-69.30	379.74	7.47	-61.83
CC1=C(C(=O)NCCC[NH+]2CCN(C3=CC=CC=C3)CC2)OC(C(=O)[O-])=C1	REAL300004453963	0	52	0.0	-69.59	409.17	8.12	-61.47
O=C([O-])[C@H]1C2C=CC(CC2)[C@H]1C(=O)NCCC[NH+]1CCN(C2=CC=CC=C2)CC1	REAL300004453964	0	60	0.0	-60.08	434.98	10.36	-49.72
CCC(C(=O)[O-])C(=O)NCCC[NH+]1CCN(C2=CC=CC=C2)CC1	REAL300004453965	0	51	0.0	-60.77	384.54	7.57	-53.20
CC(C)C(C(=O)[O-])C(=O)NCCC[NH+]1CCN(C2=CC=CC=C2)CC1	REAL300004453966	0	54	0.0	-63.89	405.80	8.04	-55.85
O=C([O-])[C@@H]1CCCC[C@@H]1C(=O)NCCC[NH+]1CCN(C2=CC=CC=C2)CC1	REAL300004453967	0	58	0.0	-80.82	418.32	9.81	-71.01
O=C([O-])[C@@H]1C[C@H]1C(=O)NCCC[NH+]1CCN(C2=CC=CC=C2)CC1	REAL300004453969	0	49	0.0	-77.39	380.79	7.52	-69.87
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O=C([O-])[C@H]1C[C@@H](C(=O)NCCC[NH+]2CCN(C3=CC=CC=C3)CC2)C1	REAL300004453971	0	52	0.0	-82.33	397.08	8.05	-74.28
CC(C)[C@@]1(C(=O)[O-])C[C@@H]1C(=O)NCCC[NH+]1CCN(C2=CC=CC=C2)CC1	REAL300004453972	0	58	0.0	-85.19	436.69	9.80	-75.39
CC1=CC=C(C(=O)[O-])C=C1C(=O)NCCC[NH+]1CCN(C2=CC=CC=C2)CC1	REAL300004453973	0	55	0.0	-69.29	420.95	9.72	-59.57
CC1(C(=O)[O-])CC(C(=O)NCCC[NH+]2CCN(C3=CC=CC=C3)CC2)C1	REAL300004453974	0	55	0.0	-73.26	414.10	8.45	-64.81
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O=C([O-])C1=NNC(C(=O)NCCC[NH+]2CCN(C3=CC=CC=C3)CC2)=C1	REAL300004453976	0	49	0.0	-86.46	388.80	5.46	-81.00
CC1=C(C(=O)[O-])C=NC=C1C(=O)NCCC[NH+]1CCN(C2=CC=CC=C2)CC1	REAL300004453977	0	54	0.0	-81.70	410.60	7.81	-73.89
CCCC(C(=O)[O-])C(=O)NCCC[NH+]1CCN(C2=CC=CC=C2)CC1	REAL300004453978	0	54	0.0	-61.00	406.04	8.33	-52.67
CC1=CC(C(=O)[O-])=CC=C1C(=O)NCCC[NH+]1CCN(C2=CC=CC=C2)CC1	REAL300004453979	0	55	0.0	-81.97	420.94	9.72	-72.25
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COC1=CC(C(=O)[O-])=NC(C(=O)NCCC[NH+]2CCN(C3=CC=CC=C3)CC2)=C1	REAL300004453981	0	55	0.0	-65.97	432.78	6.63	-59.34
CN1C(C(=O)[O-])=CC=C1C(=O)NCCC[NH+]1CCN(C2=CC=CC=C2)CC1	REAL300004453982	0	53	0.0	-82.07	407.55	8.26	-73.81
O=C([O-])C1(C(=O)NCCC[NH+]2CCN(C3=CC=CC=C3)CC2)CC=CC1	REAL300004453983	0	53	0.0	-63.79	400.90	8.53	-55.26
O=C([O-])CCC1=CC=C(C(=O)NCCC[NH+]2CCN(C3=CC=CC=C3)CC2)C=C1	REAL300004453984	0	58	0.0	-81.33	448.01	10.58	-70.75
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CC(C(=O)[O-])C(=O)NCCC[NH+]1CCN(C2=CC=CC=C2)CC1	REAL300004453994	0	48	0.0	-81.78	367.58	7.68	-74.10
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O=C([O-])C1=CC=C(CC(=O)NCCCN2CC[NH+](CC3=CC=CC=C3)CC2)C=C1	REAL300004454028	0	58	0.0	-87.87	453.93	9.89	-77.98
O=C([O-])C1=CC=C(CC(=O)NCCC[NH+]2CCN(CC3=CC=CC=C3)CC2)C=C1	REAL300004454028	1	58	0.0	-88.93	453.54	9.79	-79.14
O=C([O-])C1=CN(CC(=O)NCCCN2CC[NH+](CC3=CC=CC=C3)CC2)N=N1	REAL300004454029	0	54	0.0	-89.91	431.08	5.86	-84.05
O=C([O-])C1=CN(CC(=O)NCCC[NH+]2CCN(CC3=CC=CC=C3)CC2)N=N1	REAL300004454029	1	54	0.0	-90.78	430.69	5.77	-85.01
CC1=NC(C(=O)NCCCN2CC[NH+](CC3=CC=CC=C3)CC2)=CC=C1C(=O)[O-]	REAL300004454030	0	57	0.0	-68.30	443.32	8.05	-60.25
CC1=NC(C(=O)NCCC[NH+]2CCN(CC3=CC=CC=C3)CC2)=CC=C1C(=O)[O-]	REAL300004454030	1	57	0.0	-69.24	442.54	7.90	-61.34
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O=C([O-])CC1=C(C(=O)NCCC[NH+]2CCN(CC3=CC=CC=C3)CC2)C=CO1	REAL300004454034	1	55	0.0	-80.20	431.30	8.02	-72.18
CC1=COC(CC(=O)[O-])=C1C(=O)NCCCN1CC[NH+](CC2=CC=CC=C2)CC1	REAL300004454035	0	58	0.0	-80.91	458.55	8.75	-72.16
CC1=COC(CC(=O)[O-])=C1C(=O)NCCC[NH+]1CCN(CC2=CC=CC=C2)CC1	REAL300004454035	1	58	0.0	-61.57	458.58	8.79	-52.78
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O=C([O-])C1(C(=O)NCCC[NH+]2CCN(CC3=CC=CC=C3)CC2)CCC1	REAL300004454038	1	55	0.0	-59.94	415.67	8.11	-51.83
CC(C)(C(=O)[O-])C(=O)NCCCN1CC[NH+](CC2=CC=CC=C2)CC1	REAL300004454039	0	54	0.0	-82.60	409.14	8.42	-74.18
CC(C)(C(=O)[O-])C(=O)NCCC[NH+]1CCN(CC2=CC=CC=C2)CC1	REAL300004454039	1	54	0.0	-81.95	409.17	8.46	-73.49
O=C([O-])C12CCC(C(=O)NCCCN3CC[NH+](CC4=CC=CC=C4)CC3)(CC1)C2	REAL300004454040	0	62	0.0	-84.82	463.23	9.58	-75.24
O=C([O-])C12CCC(C(=O)NCCC[NH+]3CCN(CC4=CC=CC=C4)CC3)(CC1)C2	REAL300004454040	1	62	0.0	-86.74	462.84	9.50	-77.24
CC(C)(CC(=O)[O-])CC(=O)NCCCN1CC[NH+](CC2=CC=CC=C2)CC1	REAL300004454041	0	60	0.0	-76.70	438.42	8.63	-68.07
CC(C)(CC(=O)[O-])CC(=O)NCCC[NH+]1CCN(CC2=CC=CC=C2)CC1	REAL300004454041	1	60	0.0	-77.46	438.44	8.67	-68.79
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CC(CC(=O)[O-])CC(=O)NCCCN1CC[NH+](CC2=CC=CC=C2)CC1	REAL300004454043	0	57	0.0	-79.15	428.67	8.26	-70.89
CC(CC(=O)[O-])CC(=O)NCCC[NH+]1CCN(CC2=CC=CC=C2)CC1	REAL300004454043	1	57	0.0	-79.52	428.69	8.29	-71.23
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O=C([O-])C1(C(=O)NCCCN2CC[NH+](CC3=CC=CC=C3)CC2)CCCC1	REAL300004454045	0	58	0.0	-67.31	432.30	8.74	-58.57
O=C([O-])C1(C(=O)NCCC[NH+]2CCN(CC3=CC=CC=C3)CC2)CCCC1	REAL300004454045	1	58	0.0	-61.35	430.67	8.73	-52.62
CC1=C(C(=O)NCCCN2CC[NH+](CC3=CC=CC=C3)CC2)C=C(C(=O)[O-])O1	REAL300004454046	0	55	0.0	-71.06	432.77	8.40	-62.66
CC1=C(C(=O)NCCC[NH+]2CCN(CC3=CC=CC=C3)CC2)C=C(C(=O)[O-])O1	REAL300004454046	1	55	0.0	-71.46	432.00	8.27	-63.19
CC1=C(C(=O)[O-])OC(C(=O)NCCCN2CC[NH+](CC3=CC=CC=C3)CC2)=C1	REAL300004454047	0	55	0.0	-67.43	434.00	8.25	-59.18
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CC1=NNC(C(=O)NCCCN2CC[NH+](CC3=CC=CC=C3)CC2)=C1C(=O)[O-]	REAL300004454086	0	55	0.0	-82.20	425.19	7.09	-75.11
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COC(C(=O)[O-])C(=O)NCCCN1CC[NH+](CC2=CC=CC=C2)CC1	REAL300004454089	0	52	0.0	-67.45	404.63	6.94	-60.51
COC(C(=O)[O-])C(=O)NCCC[NH+]1CCN(CC2=CC=CC=C2)CC1	REAL300004454089	1	52	0.0	-65.16	405.32	6.96	-58.20
C[C@]1(C(=O)NCCCN2CC[NH+](CC3=CC=CC=C3)CC2)C[C@H]1C(=O)[O-]	REAL300004454090	0	55	0.0	-83.24	423.46	8.02	-75.22
C[C@]1(C(=O)NCCC[NH+]2CCN(CC3=CC=CC=C3)CC2)C[C@H]1C(=O)[O-]	REAL300004454090	1	55	0.0	-84.55	418.36	9.32	-75.23
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CC(C(=O)[O-])C(=O)NCCCN1CC[NH+](CC2=CC=CC=C2)CC1	REAL300004454092	0	51	0.0	-80.84	391.91	7.85	-72.99
CC(C(=O)[O-])C(=O)NCCC[NH+]1CCN(CC2=CC=CC=C2)CC1	REAL300004454092	1	51	0.0	-79.98	391.93	7.88	-72.10
CC1CC1(C(=O)[O-])C(=O)NCCCN1CC[NH+](CC2=CC=CC=C2)CC1	REAL300004454093	0	55	0.0	-62.80	420.02	8.38	-54.42
CC1CC1(C(=O)[O-])C(=O)NCCC[NH+]1CCN(CC2=CC=CC=C2)CC1	REAL300004454093	1	55	0.0	-57.23	415.76	8.52	-48.71
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CC1=C(C(=O)[O-])C=CC=C1C(=O)NCCCN1CC[NH+](CC2=CC=CC=C2)CC1	REAL300004454096	0	58	0.0	-84.09	439.80	9.82	-74.27
CC1=C(C(=O)[O-])C=CC=C1C(=O)NCCC[NH+]1CCN(CC2=CC=CC=C2)CC1	REAL300004454096	1	58	0.0	-85.89	439.02	9.66	-76.23
C=C1CCC1(C(=O)[O-])C(=O)NCCCN1CC[NH+](CC2=CC=CC=C2)CC1	REAL300004454097	0	56	0.0	-65.56	429.43	8.68	-56.88
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CC(C)[C@]1(C(=O)NCCCN2CC[NH+](CC3=CC=CC=C3)CC2)C[C@H]1C(=O)[O-]	REAL300004454099	0	61	0.0	-69.55	458.67	9.31	-60.24
CC(C)[C@]1(C(=O)NCCC[NH+]2CCN(CC3=CC=CC=C3)CC2)C[C@H]1C(=O)[O-]	REAL300004454099	1	61	0.0	-65.71	459.74	9.51	-56.20
CC1(C)[C@H](C(=O)[O-])[C@@H]1C(=O)NCCCN1CC[NH+](CC2=CC=CC=C2)CC1	REAL300004454100	0	58	0.0	-76.34	436.29	8.81	-67.53
CC1(C)[C@H](C(=O)[O-])[C@@H]1C(=O)NCCC[NH+]1CCN(CC2=CC=CC=C2)CC1	REAL300004454100	1	58	0.0	-73.40	437.09	8.88	-64.52
O=C([O-])C1=CC=C(C(=O)N2CCC(C[NH+]3CCOCC3)CC2)C=C1	REAL300004454101	0	48	0.0	-77.30	361.46	8.42	-68.88
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O=C([O-])C1=CC=CC(C(=O)N2CCC(C[NH+]3CCOCC3)CC2)=C1	REAL300004454103	0	48	0.0	-88.38	359.68	8.35	-80.03
O=C([O-])C1=CC=C(C(=O)N2CCC(C[NH+]3CCOCC3)CC2)S1	REAL300004454104	0	45	0.0	-76.46	351.11	7.45	-69.01
O=C([O-])C1=CC=CC(C(=O)N2CCC(C[NH+]3CCOCC3)CC2)=N1	REAL300004454105	0	47	0.0	-63.68	356.65	7.43	-56.25
CC(SC1=CC=CC=C1C(=O)N1CCC(C[NH+]2CCOCC2)CC1)C(=O)[O-]	REAL300004454106	0	55	0.0	-85.09	416.83	10.17	-74.92
O=C([O-])C1=CC=C(CCC(=O)N2CCC(C[NH+]3CCOCC3)CC2)C=C1	REAL300004454107	0	54	0.0	-83.11	407.06	10.24	-72.87
O=C([O-])C1=CC(C(=O)N2CCC(C[NH+]3CCOCC3)CC2)=CC=N1	REAL300004454108	0	47	0.0	-89.76	356.61	6.64	-83.12
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O=C([O-])C1=CC(C(=O)N2CCC(C[NH+]3CCOCC3)CC2)=CC([N+](=O)[O-])=C1	REAL300004454111	0	50	0.0	-67.71	387.86	9.02	-58.69
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O=C([O-])C1=CC=C(C(=O)N2CCC(C[NH+]3CCOCC3)CC2)O1	REAL300004454113	0	45	0.0	-65.30	344.09	7.02	-58.28
O=C([O-])C1=CC=CC=C1CCC(=O)N1CCC(C[NH+]2CCOCC2)CC1	REAL300004454114	0	54	0.0	-75.80	398.46	9.99	-65.81
CC1=CC(C(=O)N2CCC(C[NH+]3CCOCC3)CC2)=CC(C)=C1OCC(=O)[O-]	REAL300004454115	0	58	0.0	-80.83	432.93	10.12	-70.71
O=C([O-])C1=CC=CC(CC(=O)N2CCC(C[NH+]3CCOCC3)CC2)=C1	REAL300004454116	0	51	0.0	-88.94	385.67	9.41	-79.53
O=C([O-])C1CCCC(C(=O)N2CCC(C[NH+]3CCOCC3)CC2)C1	REAL300004454117	0	54	0.0	-85.83	385.30	8.81	-77.02
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CC(C)(CC(=O)[O-])CC(=O)N1CCC(C[NH+]2CCOCC2)CC1	REAL300004454120	0	53	0.0	-78.78	370.15	8.18	-70.60
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O=C([O-])C1=CN=C(C(=O)N2CCC(C[NH+]3CCOCC3)CC2)C=N1	REAL300004454122	0	46	0.0	-73.01	351.01	5.63	-67.38
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O=C([O-])C1CCC(C(=O)N2CCC(C[NH+]3CCOCC3)CC2)CC1	REAL300004454124	0	54	0.0	-78.95	385.81	8.78	-70.17
O=C([O-])C1=CC=C(CC(=O)N2CCC(C[NH+]3CCOCC3)CC2)C=C1	REAL300004454125	0	51	0.0	-92.93	385.66	9.43	-83.50
O=C([O-])C1=CN(CC(=O)N2CCC(C[NH+]3CCOCC3)CC2)N=N1	REAL300004454126	0	47	0.0	-95.08	362.79	5.36	-89.72
CC1=NC(C(=O)N2CCC(C[NH+]3CCOCC3)CC2)=CC=C1C(=O)[O-]	REAL300004454127	0	50	0.0	-72.41	376.07	8.10	-64.31
O=C([O-])C1=CC=C(C(=O)N2CCC(C[NH+]3CCOCC3)CC2)C=C1	REAL300004454128	0	48	0.0	-77.30	361.46	8.42	-68.88
O=C([O-])[C@@H]1CC[C@H](C(=O)N2CCC(C[NH+]3CCOCC3)CC2)C1	REAL300004454129	0	51	0.0	-87.15	364.71	8.13	-79.02
O=C([O-])CC1=CC=CC(C(=O)N2CCC(C[NH+]3CCOCC3)CC2)=C1	REAL300004454130	0	51	0.0	-75.95	383.62	9.18	-66.77
O=C([O-])CC1=C(C(=O)N2CCC(C[NH+]3CCOCC3)CC2)C=CO1	REAL300004454131	0	48	0.0	-76.79	361.84	7.43	-69.36
CC1=COC(CC(=O)[O-])=C1C(=O)N1CCC(C[NH+]2CCOCC2)CC1	REAL300004454132	0	51	0.0	-54.64	380.61	7.95	-46.69
O=C([O-])C1=CC=NC(C(=O)N2CCC(C[NH+]3CCOCC3)CC2)=C1	REAL300004454133	0	47	0.0	-79.73	355.93	7.48	-72.25
O=C([O-])C12CC(C(=O)N3CCC(C[NH+]4CCOCC4)CC3)(C1)C2	REAL300004454134	0	49	0.0	-77.71	359.12	8.07	-69.64
O=C([O-])C1(C(=O)N2CCC(C[NH+]3CCOCC3)CC2)CCC1	REAL300004454135	0	48	0.0	-65.50	342.27	7.30	-58.20
O=C([O-])C1CCC(CC(=O)N2CCC(C[NH+]3CCOCC3)CC2)CC1	REAL300004454136	0	57	0.0	-71.44	398.78	9.47	-61.97
O=C([O-])C12CCC(C(=O)N3CCC(C[NH+]4CCOCC4)CC3)(CC1)C2	REAL300004454137	0	55	0.0	-90.82	387.40	8.83	-81.99
O=C([O-])C12CCC(C(=O)N3CCC(C[NH+]4CCOCC4)CC3)(CC1)CC2	REAL300004454138	0	58	0.0	-81.47	395.97	9.07	-72.40
CC(C)(CC(=O)[O-])CC(=O)N1CCC(C[NH+]2CCOCC2)CC1	REAL300004454139	0	53	0.0	-78.78	370.15	8.18	-70.60
CC(CC(=O)[O-])CC(=O)N1CCC(C[NH+]2CCOCC2)CC1	REAL300004454140	0	50	0.0	-81.08	360.41	7.82	-73.26
O=C([O-])C1=C2N=CC=C(C(=O)N3CCC(C[NH+]4CCOCC4)CC3)N2N=C1	REAL300004454141	0	50	0.0	-96.58	388.71	7.41	-89.17
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O=C([O-])C1=CC(C(=O)N2CCC(C[NH+]3CCOCC3)CC2)=NO1	REAL300004454143	0	44	0.0	-68.88	338.55	6.54	-62.34
O=C([O-])C1(C(=O)N2CCC(C[NH+]3CCOCC3)CC2)CCCC1	REAL300004454144	0	51	0.0	-62.47	353.83	7.75	-54.72
CC1=C(C(=O)N2CCC(C[NH+]3CCOCC3)CC2)C=C(C(=O)[O-])O1	REAL300004454145	0	48	0.0	-74.85	364.85	7.66	-67.19
CC1=C(C(=O)[O-])OC(C(=O)N2CCC(C[NH+]3CCOCC3)CC2)=C1	REAL300004454146	0	48	0.0	-69.78	362.48	7.70	-62.08
O=C([O-])C1=CN(CC(=O)N2CCC(C[NH+]3CCOCC3)CC2)N=C1	REAL300004454147	0	48	0.0	-90.75	367.71	6.84	-83.91
O=C([O-])C=CC1=CC=C(C(=O)N2CCC(C[NH+]3CCOCC3)CC2)O1	REAL300004454148	0	49	0.0	-67.53	377.19	8.20	-59.33
O=C([O-])C1(C(=O)N2CCC(C[NH+]3CCOCC3)CC2)CC2(CCC2)C1	REAL300004454149	0	55	0.0	-66.72	386.44	9.01	-57.71
O=C([O-])COC1=CC=C(C(=O)N2CCC(C[NH+]3CCOCC3)CC2)C=C1	REAL300004454150	0	52	0.0	-78.41	391.92	8.69	-69.72
O=C([O-])CSCCC(=O)N1CCC(C[NH+]2CCOCC2)CC1	REAL300004454151	0	48	0.0	-76.85	370.83	7.94	-68.91
O=C([O-])C1=CC=C(C(=O)N2CCC(C[NH+]3CCOCC3)CC2)N=C1	REAL300004454152	0	47	0.0	-70.18	355.48	7.49	-62.69
O=C([O-])COCC(=O)N1CCC(C[NH+]2CCOCC2)CC1	REAL300004454153	0	45	0.0	-85.52	339.93	6.62	-78.90
CN1N=C(C(=O)[O-])C=C1C(=O)N1CCC(C[NH+]2CCOCC2)CC1	REAL300004454154	0	48	0.0	-75.47	359.75	6.09	-69.38
C[C@@H]1C[C@H](C(=O)N2CCC(C[NH+]3CCOCC3)CC2)O[C@H]1C(=O)[O-]	REAL300004454155	0	52	0.0	-87.02	379.61	8.11	-78.91
CC(C)(CCC(=O)[O-])C(=O)N1CCC(C[NH+]2CCOCC2)CC1	REAL300004454156	0	53	0.0	-88.78	369.77	7.69	-81.09
O=C([O-])CC1=CC=C(C(=O)N2CCC(C[NH+]3CCOCC3)CC2)C=C1	REAL300004454157	0	51	0.0	-71.87	383.05	9.18	-62.69
O=C([O-])C=CC1=CC=C(C(=O)N2CCC(C[NH+]3CCOCC3)CC2)C=C1	REAL300004454158	0	52	0.0	-80.10	393.01	9.70	-70.40
O=C([O-])C1=COC(C=CC(=O)N2CCC(C[NH+]3CCOCC3)CC2)=C1	REAL300004454159	0	49	0.0	-81.35	378.96	8.17	-73.18
O=C([O-])CCC1=CC=CC=C1C(=O)N1CCC(C[NH+]2CCOCC2)CC1	REAL300004454160	0	54	0.0	-85.30	398.65	9.90	-75.40
O=C([O-])C1=C(COCC(=O)N2CCC(C[NH+]3CCOCC3)CC2)OC=N1	REAL300004454161	0	51	0.0	-90.40	393.77	4.52	-85.88
O=C([O-])C1=CC=C(C=CC(=O)N2CCC(C[NH+]3CCOCC3)CC2)O1	REAL300004454162	0	49	0.0	-73.61	380.49	8.51	-65.10
O=C([O-])[C@@H]1CC[C@H](C(=O)N2CCC(C[NH+]3CCOCC3)CC2)C1	REAL300004454163	0	51	0.0	-87.15	364.71	8.13	-79.02
CC1=CC=C(C(=O)N2CCC(C[NH+]3CCOCC3)CC2)C=C1C(=O)[O-]	REAL300004454164	0	51	0.0	-86.62	377.28	8.94	-77.68
O=C([O-])C1=CN=CC(C(=O)N2CCC(C[NH+]3CCOCC3)CC2)=C1	REAL300004454165	0	47	0.0	-66.85	355.92	6.62	-60.23
CC1=NC=C(C(=O)[O-])C=C1C(=O)N1CCC(C[NH+]2CCOCC2)CC1	REAL300004454166	0	50	0.0	-68.55	375.15	7.21	-61.34
O=C([O-])C1=NN(CC(=O)N2CCC(C[NH+]3CCOCC3)CC2)C=C1	REAL300004454167	0	48	0.0	-104.52	367.07	6.88	-97.64
O=C([O-])C1=NN(CCCC(=O)N2CCC(C[NH+]3CCOCC3)CC2)C=C1	REAL300004454168	0	54	0.0	-98.70	410.68	8.28	-90.42
O=C([O-])[C@@H]1CC[C@@H]1C(=O)N1CCC(C[NH+]2CCOCC2)CC1	REAL300004454169	0	48	0.0	-65.85	346.16	7.48	-58.37
O=C([O-])CC[C@@H]1CC[C@H](C(=O)N2CCC(C[NH+]3CCOCC3)CC2)O1	REAL300004454170	0	55	0.0	-92.39	400.84	8.52	-83.87
O=C([O-])[C@@H]1CO[C@H](CCC(=O)N2CCC(C[NH+]3CCOCC3)CC2)C1	REAL300004454171	0	55	0.0	-81.57	403.15	7.58	-73.99
O=C([O-])[C@@H]1CC[C@@H]1C(=O)N1CCC(C[NH+]2CCOCC2)CC1	REAL300004454172	0	48	0.0	-65.85	346.16	7.48	-58.37
CC1=C(C(=O)N2CCC(C[NH+]3CCOCC3)CC2)OC(C(=O)[O-])=C1	REAL300004454173	0	48	0.0	-69.85	362.59	7.80	-62.05
O=C([O-])[C@H]1C2C=CC(CC2)[C@H]1C(=O)N1CCC(C[NH+]2CCOCC2)CC1	REAL300004454174	0	56	0.0	-75.59	383.48	9.99	-65.60
CC(C)C(C(=O)[O-])C(=O)N1CCC(C[NH+]2CCOCC2)CC1	REAL300004454175	0	50	0.0	-66.47	352.37	7.50	-58.97
O=C([O-])[C@@H]1CCCC[C@@H]1C(=O)N1CCC(C[NH+]2CCOCC2)CC1	REAL300004454176	0	54	0.0	-78.90	373.49	9.21	-69.69
O=C([O-])C1CCC[N@H+](CC(=O)N2CCC(CN3CCOCC3)CC2)C1	REAL300004454177	1	56	0.0	-44.66	395.75	6.51	-38.15
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O=C([O-])C1=CN(CC(=O)N2CCC(C[NH+]3CCOCC3)CC2)C2=CC=CC=C12	REAL300004454180	0	55	0.0	-102.95	419.01	10.82	-92.13
O=C([O-])C1CC12CC(C(=O)N1CCC(C[NH+]3CCOCC3)CC1)C2	REAL300004454181	0	52	0.0	-88.92	382.38	9.03	-79.89
O=C([O-])[C@H]1C[C@@H](C(=O)N2CCC(C[NH+]3CCOCC3)CC2)C1	REAL300004454182	0	48	0.0	-86.17	352.29	7.71	-78.46
CC(C)[C@@]1(C(=O)[O-])C[C@@H]1C(=O)N1CCC(C[NH+]2CCOCC2)CC1	REAL300004454183	0	54	0.0	-94.72	390.94	9.81	-84.91
CC1=CC=C(C(=O)[O-])C=C1C(=O)N1CCC(C[NH+]2CCOCC2)CC1	REAL300004454184	0	51	0.0	-73.33	379.84	9.07	-64.26
CC1(C(=O)[O-])CC(C(=O)N2CCC(C[NH+]3CCOCC3)CC2)C1	REAL300004454185	0	51	0.0	-84.92	370.22	8.12	-76.80
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O=C([O-])C1=NNC(C(=O)N2CCC(C[NH+]3CCOCC3)CC2)=C1	REAL300004454187	0	45	0.0	-84.41	341.70	5.21	-79.20
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CCCC(C(=O)[O-])C(=O)N1CCC(C[NH+]2CCOCC2)CC1	REAL300004454189	0	50	0.0	-66.85	358.04	7.70	-59.15
CC1=CC(C(=O)[O-])=CC=C1C(=O)N1CCC(C[NH+]2CCOCC2)CC1	REAL300004454190	0	51	0.0	-77.39	379.18	9.03	-68.36
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O=C([O-])C1CC2(C1)CC(C(=O)N1CCC(C[NH+]3CCOCC3)CC1)C2	REAL300004454192	0	55	0.0	-82.87	400.92	9.54	-73.33
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CN1C(C(=O)[O-])=CC=C1C(=O)N1CCC(C[NH+]2CCOCC2)CC1	REAL300004454194	0	49	0.0	-80.81	360.99	7.62	-73.19
O=C([O-])C1(C(=O)N2CCC(C[NH+]3CCOCC3)CC2)CC=CC1	REAL300004454195	0	49	0.0	-68.93	348.71	7.70	-61.23
O=C([O-])CCC1=CC=C(C(=O)N2CCC(C[NH+]3CCOCC3)CC2)C=C1	REAL300004454196	0	54	0.0	-77.11	404.45	9.98	-67.13
CC1=NNC(C(=O)N2CCC(C[NH+]3CCOCC3)CC2)=C1C(=O)[O-]	REAL300004454197	0	48	0.0	-86.51	353.79	6.58	-79.93
CC1=C(C(=O)[O-])C(C(=O)N2CCC(C[NH+]3CCOCC3)CC2)=NN1	REAL300004454197	1	48	0.0	-88.36	355.75	6.91	-81.45
O=C([O-])CC1(CC(=O)N2CCC(C[NH+]3CCOCC3)CC2)CC1	REAL300004454198	0	51	0.0	-73.90	374.89	8.51	-65.39
O=C([O-])C1C(F)(F)C12CC(C(=O)N1CCC(C[NH+]3CCOCC3)CC1)C2	REAL300004454199	0	52	0.0	-79.15	394.65	9.22	-69.93
O=C([O-])C1=NC(C(=O)N2CCC(C[NH+]3CCOCC3)CC2)=CS1	REAL300004454200	0	44	0.0	-57.81	347.53	6.33	-51.48
COC(C(=O)[O-])C(=O)N1CCC(C[NH+]2CCOCC2)CC1	REAL300004454201	0	45	0.0	-73.72	333.69	6.08	-67.64
C[C@]1(C(=O)N2CCC(C[NH+]3CCOCC3)CC2)C[C@H]1C(=O)[O-]	REAL300004454202	0	48	0.0	-88.90	352.00	8.39	-80.51
CC1=C(C(=O)N2CCC(C[NH+]3CCOCC3)CC2)C=C(C(=O)[O-])S1	REAL300004454203	0	48	0.0	-68.05	368.12	8.21	-59.84
O=C([O-])C1=CC2=C(S1)SC(C(=O)N1CCC(C[NH+]3CCOCC3)CC1)=C2	REAL300004454204	0	48	0.0	-82.30	388.28	8.94	-73.36
COC1=CC(C(=O)[O-])=C(Cl)C(C(=O)N2CCC(C[NH+]3CCOCC3)CC2)=C1	REAL300004454205	0	52	0.0	-78.91	401.50	8.05	-70.86
CC1=C(C(=O)[O-])C=CC(F)=C1C(=O)N1CCC(C[NH+]2CCOCC2)CC1	REAL300004454206	0	51	0.0	-69.46	385.38	9.01	-60.45
O=C([O-])C1=C2C=C(C(=O)N3CCC(C[NH+]4CCOCC4)CC3)SC2=CC=C1	REAL300004454207	0	51	0.0	-90.62	393.51	9.63	-80.99
O=C([O-])C1=NC=CC=C1CCC(=O)N1CCC(C[NH+]2CCOCC2)CC1	REAL300004454208	0	53	0.0	-85.88	394.58	8.20	-77.68
O=C([O-])C12CC(C(=O)N3CCC(C[NH+]4CCOCC4)CC3)(C1)OC2	REAL300004454209	0	50	0.0	-74.53	368.85	6.56	-67.97
O=C([O-])C1=CC=C(/C=C/C(=O)N2CCC(C[NH+]3CCOCC3)CC2)C=C1	REAL300004454210	0	52	0.0	-83.63	394.38	9.91	-73.72
CC1CC1(C(=O)[O-])C(=O)N1CCC(C[NH+]2CCOCC2)CC1	REAL300004454211	0	48	0.0	-68.31	353.13	7.62	-60.69
O=C([O-])C1(C(=O)N2CCC(C[NH+]3CCOCC3)CC2)CC2(CCC2)C1	REAL300004454212	0	55	0.0	-66.72	386.44	9.01	-57.71
CN1N=CC(C(=O)[O-])=C1C(=O)N1CCC(C[NH+]2CCOCC2)CC1	REAL300004454213	0	48	0.0	-74.91	367.46	6.06	-68.85
O=C([O-])C1=CSC2=C1NC(C(=O)N1CCC(C[NH+]3CCOCC3)CC1)=C2	REAL300004454214	0	49	0.0	-72.05	383.12	7.95	-64.10
O=C([O-])C1=CC2=C(C=C(C(=O)N3CCC(C[NH+]4CCOCC4)CC3)N2)S1	REAL300004454215	0	49	0.0	-80.67	383.25	8.06	-72.61
O=C([O-])C1=COC2=C1NC(C(=O)N1CCC(C[NH+]3CCOCC3)CC1)=C2	REAL300004454216	0	49	0.0	-70.45	374.40	7.09	-63.36
CC1=C(C(=O)[O-])C=CC=C1C(=O)N1CCC(C[NH+]2CCOCC2)CC1	REAL300004454217	0	51	0.0	-82.26	373.67	8.94	-73.32
O=C([O-])C1=CC=C(C=CC(=O)N2CCC(C[NH+]3CCOCC3)CC2)C=N1	REAL300004454218	0	51	0.0	-83.85	390.22	8.16	-75.69
C=C1CCC1(C(=O)[O-])C(=O)N1CCC(C[NH+]2CCOCC2)CC1	REAL300004454219	0	49	0.0	-73.35	354.94	7.63	-65.72
O=C([O-])C1=CSC(C(=O)N2CCC(C[NH+]3CCOCC3)CC2)=C1	REAL300004454220	0	45	0.0	-83.06	352.43	7.44	-75.62
O=C([O-])[C@H]1[C@@H]2CC[C@@H](O2)[C@H]1C(=O)N1CCC(C[NH+]2CCOCC2)CC1	REAL300004454221	0	53	0.0	-82.05	380.37	6.88	-75.17
O=C([O-])C1=CC=CC2=C(C(=O)N3CCC(C[NH+]4CCOCC4)CC3)C=CC=C12	REAL300004454222	0	54	0.0	-81.77	400.94	10.49	-71.28
CC(C)[C@]1(C(=O)N2CCC(C[NH+]3CCOCC3)CC2)C[C@H]1C(=O)[O-]	REAL300004454223	0	54	0.0	-76.09	386.61	8.49	-67.60
CC1=CC(C(=O)[O-])=CC=C1CC(=O)N1CCC(C[NH+]2CCOCC2)CC1	REAL300004454224	0	54	0.0	-94.55	402.37	9.90	-84.65
O=C([O-])C1=CSC(CC(=O)N2CCC(C[NH+]3CCOCC3)CC2)=C1	REAL300004454225	0	48	0.0	-88.85	377.18	8.57	-80.28
O=C([O-])C1=CC=C(CC(=O)N2CCC(C[NH+]3CCOCC3)CC2)C=C1F	REAL300004454226	0	51	0.0	-95.88	390.21	9.44	-86.44
CC1(C)[C@H](C(=O)[O-])[C@@H]1C(=O)N1CCC(C[NH+]2CCOCC2)CC1	REAL300004454227	0	51	0.0	-80.39	366.73	8.23	-72.16
O=C([O-])C1=C2CCCCC2=C(C(=O)N2CCC(C[NH+]3CCOCC3)CC2)S1	REAL300004454228	0	55	0.0	-74.98	411.21	9.92	-65.06
O=C([O-])C12CCC(C(=O)N3CCC(C[NH+]4CCOCC4)CC3)(CC1)CC2	REAL300004454229	0	58	0.0	-81.47	395.97	9.07	-72.40
CCCC[N@H+](C)CC1CCN(C(=O)C2=CC=C(C(=O)[O-])C=C2)CC1	REAL300004454230	0	52	0.0	-77.66	387.31	11.09	-66.57
CCCC[N@@H+](C)CC1CCN(C(=O)C2=CC=C(C(=O)[O-])C=C2)CC1	REAL300004454230	1	52	0.0	-77.72	387.28	11.10	-66.62
CCCC[N@H+](C)CC1CCN(C(=O)C2=CC=CC(OCC(=O)[O-])=C2)CC1	REAL300004454231	0	56	0.0	-70.58	418.10	11.37	-59.21
CCCC[N@@H+](C)CC1CCN(C(=O)C2=CC=CC(OCC(=O)[O-])=C2)CC1	REAL300004454231	1	56	0.0	-70.07	419.79	11.42	-58.65
CCCC[N@H+](C)CC1CCN(C(=O)C2=CC=CC(C(=O)[O-])=C2)CC1	REAL300004454232	0	52	0.0	-88.57	387.50	11.10	-77.47
CCCC[N@@H+](C)CC1CCN(C(=O)C2=CC=CC(C(=O)[O-])=C2)CC1	REAL300004454232	1	52	0.0	-86.92	387.95	11.13	-75.79
CCCC[N@H+](C)CC1CCN(C(=O)C2=CC=C(C(=O)[O-])S2)CC1	REAL300004454233	0	49	0.0	-74.23	380.19	10.27	-63.96
CCCC[N@@H+](C)CC1CCN(C(=O)C2=CC=C(C(=O)[O-])S2)CC1	REAL300004454233	1	49	0.0	-72.95	380.24	10.27	-62.68
CCCC[N@H+](C)CC1CCN(C(=O)C2=CC=CC(C(=O)[O-])=N2)CC1	REAL300004454234	0	51	0.0	-61.20	384.00	10.20	-51.00
CCCC[N@@H+](C)CC1CCN(C(=O)C2=CC=CC(C(=O)[O-])=N2)CC1	REAL300004454234	1	51	0.0	-62.77	384.45	10.17	-52.60
CCCC[N@H+](C)CC1CCN(C(=O)C2=CC=CC=C2SC(C)C(=O)[O-])CC1	REAL300004454235	0	59	0.0	-76.78	446.59	13.02	-63.76
CCCC[N@@H+](C)CC1CCN(C(=O)C2=CC=CC=C2SC(C)C(=O)[O-])CC1	REAL300004454235	1	59	0.0	-82.24	444.56	12.87	-69.37
CCCC[N@H+](C)CC1CCN(C(=O)CCC2=CC=C(C(=O)[O-])C=C2)CC1	REAL300004454236	0	58	0.0	-81.44	434.90	12.99	-68.45
CCCC[N@@H+](C)CC1CCN(C(=O)CCC2=CC=C(C(=O)[O-])C=C2)CC1	REAL300004454236	1	58	0.0	-81.88	434.88	12.98	-68.90
CCCC[N@H+](C)CC1CCN(C(=O)C2=CC=NC(C(=O)[O-])=C2)CC1	REAL300004454237	0	51	0.0	-87.08	384.99	9.38	-77.70
CCCC[N@@H+](C)CC1CCN(C(=O)C2=CC=NC(C(=O)[O-])=C2)CC1	REAL300004454237	1	51	0.0	-89.12	383.48	9.34	-79.78
CCCC[N@H+](C)CC1CCN(C(=O)C=CC2=CC=C(C(=O)[O-])C=C2)CC1	REAL300004454238	0	56	0.0	-81.63	422.20	12.65	-68.98
CCCC[N@@H+](C)CC1CCN(C(=O)C=CC2=CC=C(C(=O)[O-])C=C2)CC1	REAL300004454238	1	56	0.0	-82.41	422.20	12.65	-69.76
CCCC[N@H+](C)CC1CCN(C(=O)C2=CC(C(=O)[O-])=CC([N+](=O)[O-])=C2)CC1	REAL300004454239	0	54	0.0	-66.30	415.19	11.75	-54.55
CCCC[N@@H+](C)CC1CCN(C(=O)C2=CC(C(=O)[O-])=CC([N+](=O)[O-])=C2)CC1	REAL300004454239	1	54	0.0	-66.74	416.13	11.80	-54.94
CCCC[N@H+](C)CC1CCN(C(=O)C2=CC(C(=O)[O-])=CC([N+](=O)[O-])=C2)CC1	REAL300004454240	0	54	0.0	-66.30	415.19	11.75	-54.55
CCCC[N@@H+](C)CC1CCN(C(=O)C2=CC(C(=O)[O-])=CC([N+](=O)[O-])=C2)CC1	REAL300004454240	1	54	0.0	-66.74	416.13	11.80	-54.94
CCCC[N@H+](C)CC1CCN(C(=O)C2=CC(C(=O)[O-])=NN2C2=CC=CC=C2)CC1	REAL300004454241	0	59	0.0	-80.29	445.06	12.26	-68.03
CCCC[N@@H+](C)CC1CCN(C(=O)C2=CC(C(=O)[O-])=NN2C2=CC=CC=C2)CC1	REAL300004454241	1	59	0.0	-81.33	443.60	12.10	-69.23
CCCC[N@H+](C)CC1CCN(C(=O)C2=CC=C(C(=O)[O-])O2)CC1	REAL300004454242	0	49	0.0	-64.49	371.95	9.77	-54.72
CCCC[N@@H+](C)CC1CCN(C(=O)C2=CC=C(C(=O)[O-])O2)CC1	REAL300004454242	1	49	0.0	-68.48	372.38	9.85	-58.63
CCCC[N@H+](C)CC1CCN(C(=O)CCC2=CC=CC=C2C(=O)[O-])CC1	REAL300004454243	0	58	0.0	-80.28	426.22	12.71	-67.57
CCCC[N@@H+](C)CC1CCN(C(=O)CCC2=CC=CC=C2C(=O)[O-])CC1	REAL300004454243	1	58	0.0	-79.43	425.91	12.73	-66.70
CCCC[N@H+](C)CC1CCN(C(=O)C2=CC(C)=C(OCC(=O)[O-])C(C)=C2)CC1	REAL300004454244	0	62	0.0	-79.51	462.39	12.93	-66.58
CCCC[N@@H+](C)CC1CCN(C(=O)C2=CC(C)=C(OCC(=O)[O-])C(C)=C2)CC1	REAL300004454244	1	62	0.0	-79.66	462.44	12.93	-66.73
CCCC[N@H+](C)CC1CCN(C(=O)CC2=CC=CC(C(=O)[O-])=C2)CC1	REAL300004454245	0	55	0.0	-87.96	413.48	12.16	-75.80
CCCC[N@@H+](C)CC1CCN(C(=O)CC2=CC=CC(C(=O)[O-])=C2)CC1	REAL300004454245	1	55	0.0	-86.00	413.37	12.14	-73.86
CCCC[N@H+](C)CC1CCN(C(=O)C2CCCC(C(=O)[O-])C2)CC1	REAL300004454246	0	58	0.0	-87.75	403.48	11.22	-76.53
CCCC[N@@H+](C)CC1CCN(C(=O)C2CCCC(C(=O)[O-])C2)CC1	REAL300004454246	1	58	0.0	-84.83	413.11	11.55	-73.28
CCCC[N@H+](C)CC1CCN(C(=O)C2=CC=C(C(=O)[O-])N=C2)CC1	REAL300004454247	0	51	0.0	-81.44	382.82	9.34	-72.10
CCCC[N@@H+](C)CC1CCN(C(=O)C2=CC=C(C(=O)[O-])N=C2)CC1	REAL300004454247	1	51	0.0	-76.69	384.97	9.30	-67.39
CCCC[N@H+](C)CC1CCN(C(=O)C2=CC=C(C(=O)[O-])C=N2)CC1	REAL300004454248	0	51	0.0	-67.41	383.08	10.25	-57.16
CCCC[N@@H+](C)CC1CCN(C(=O)C2=CC=C(C(=O)[O-])C=N2)CC1	REAL300004454248	1	51	0.0	-68.81	383.71	10.12	-58.69
CCCC[N@H+](C)CC1CCN(C(=O)CC(C)(C)CC(=O)[O-])CC1	REAL300004454249	0	57	0.0	-78.89	397.94	10.94	-67.95
CCCC[N@@H+](C)CC1CCN(C(=O)CC(C)(C)CC(=O)[O-])CC1	REAL300004454249	1	57	0.0	-78.96	397.95	10.93	-68.03
CCCC[N@H+](C)CC1CCN(C(=O)C2=CC=C(C(=O)[O-])C=C2F)CC1	REAL300004454250	0	52	0.0	-76.44	396.14	11.26	-65.18
CCCC[N@@H+](C)CC1CCN(C(=O)C2=CC=C(C(=O)[O-])C=C2F)CC1	REAL300004454250	1	52	0.0	-76.50	395.24	11.17	-65.33
CCCC[N@H+](C)CC1CCN(C(=O)C2=CN=C(C(=O)[O-])C=N2)CC1	REAL300004454251	0	50	0.0	-70.79	378.83	8.36	-62.43
CCCC[N@@H+](C)CC1CCN(C(=O)C2=CN=C(C(=O)[O-])C=N2)CC1	REAL300004454251	1	50	0.0	-70.76	378.87	8.37	-62.39
CCCC[N@H+](C)CC1CCN(C(=O)[C@H]2CC[C@H](C(=O)[O-])CC2)CC1	REAL300004454252	0	58	0.0	-77.76	411.81	11.44	-66.32
CCCC[N@@H+](C)CC1CCN(C(=O)[C@H]2CC[C@H](C(=O)[O-])CC2)CC1	REAL300004454252	1	58	0.0	-78.15	415.07	11.58	-66.57
CCCC[N@H+](C)CC1CCN(C(=O)C2CCC(C(=O)[O-])CC2)CC1	REAL300004454253	0	58	0.0	-78.12	413.58	11.50	-66.62
CCCC[N@@H+](C)CC1CCN(C(=O)C2CCC(C(=O)[O-])CC2)CC1	REAL300004454253	1	58	0.0	-77.80	412.17	11.44	-66.36
CCCC[N@H+](C)CC1CCN(C(=O)CC2=CC=C(C(=O)[O-])C=C2)CC1	REAL300004454254	0	55	0.0	-91.43	413.43	12.15	-79.28
CCCC[N@@H+](C)CC1CCN(C(=O)CC2=CC=C(C(=O)[O-])C=C2)CC1	REAL300004454254	1	55	0.0	-91.45	413.46	12.17	-79.28
CCCC[N@H+](C)CC1CCN(C(=O)CN2C=C(C(=O)[O-])N=N2)CC1	REAL300004454255	0	51	0.0	-93.44	390.65	8.10	-85.34
CCCC[N@@H+](C)CC1CCN(C(=O)CN2C=C(C(=O)[O-])N=N2)CC1	REAL300004454255	1	51	0.0	-91.00	390.50	8.10	-82.90
CCCC[N@H+](C)CC1CCN(C(=O)C2=CC=C(C(=O)[O-])C(C)=N2)CC1	REAL300004454256	0	54	0.0	-70.34	403.90	10.84	-59.50
CCCC[N@@H+](C)CC1CCN(C(=O)C2=CC=C(C(=O)[O-])C(C)=N2)CC1	REAL300004454256	1	54	0.0	-71.23	403.90	10.82	-60.41
CCCC[N@H+](C)CC1CCN(C(=O)C2=CC=C(C(=O)[O-])C=C2)CC1	REAL300004454257	0	52	0.0	-77.66	387.31	11.09	-66.57
CCCC[N@@H+](C)CC1CCN(C(=O)C2=CC=C(C(=O)[O-])C=C2)CC1	REAL300004454257	1	52	0.0	-77.72	387.28	11.10	-66.62
CCCC[N@H+](C)CC1CCN(C(=O)[C@H]2CC[C@@H](C(=O)[O-])C2)CC1	REAL300004454258	0	55	0.0	-85.88	392.45	10.84	-75.04
CCCC[N@@H+](C)CC1CCN(C(=O)[C@H]2CC[C@@H](C(=O)[O-])C2)CC1	REAL300004454258	1	55	0.0	-88.13	392.52	10.86	-77.27
CCCC[N@H+](C)CC1CCN(C(=O)C2=CC=CC(CC(=O)[O-])=C2)CC1	REAL300004454259	0	55	0.0	-84.39	407.75	11.84	-72.55
CCCC[N@@H+](C)CC1CCN(C(=O)C2=CC=CC(CC(=O)[O-])=C2)CC1	REAL300004454259	1	55	0.0	-83.83	410.13	11.89	-71.94
CCCC[N@H+](C)CC1CCN(C(=O)C2=C(CC(=O)[O-])OC=C2)CC1	REAL300004454260	0	52	0.0	-76.35	389.90	10.17	-66.18
CCCC[N@@H+](C)CC1CCN(C(=O)C2=C(CC(=O)[O-])OC=C2)CC1	REAL300004454260	1	52	0.0	-73.94	391.61	10.19	-63.75
CCCC[N@H+](C)CC1CCN(C(=O)C2=C(CC(=O)[O-])OC=C2C)CC1	REAL300004454261	0	55	0.0	-54.61	408.48	10.68	-43.93
CCCC[N@@H+](C)CC1CCN(C(=O)C2=C(CC(=O)[O-])OC=C2C)CC1	REAL300004454261	1	55	0.0	-69.14	414.49	10.84	-58.30
CCCC[N@H+](C)CC1CCN(C(=O)C2=CC(C(=O)[O-])=CC=N2)CC1	REAL300004454262	0	51	0.0	-79.39	383.24	10.25	-69.14
CCCC[N@@H+](C)CC1CCN(C(=O)C2=CC(C(=O)[O-])=CC=N2)CC1	REAL300004454262	1	51	0.0	-79.69	383.50	10.22	-69.47
CCCC[N@H+](C)CC1CCN(C(=O)C23CC(C(=O)[O-])(C2)C3)CC1	REAL300004454263	0	53	0.0	-76.98	386.85	10.81	-66.17
CCCC[N@@H+](C)CC1CCN(C(=O)C23CC(C(=O)[O-])(C2)C3)CC1	REAL300004454263	1	53	0.0	-76.54	386.78	10.82	-65.72
CCCC[N@H+](C)CC1CCN(C(=O)C2(C(=O)[O-])CCC2)CC1	REAL300004454264	0	52	0.0	-71.13	372.03	9.95	-61.18
CCCC[N@@H+](C)CC1CCN(C(=O)C2(C(=O)[O-])CCC2)CC1	REAL300004454264	1	52	0.0	-64.76	370.06	10.03	-54.73
CCCC[N@H+](C)CC1CCN(C(=O)CC2CCC(C(=O)[O-])CC2)CC1	REAL300004454265	0	61	0.0	-85.97	432.23	12.40	-73.57
CCCC[N@@H+](C)CC1CCN(C(=O)CC2CCC(C(=O)[O-])CC2)CC1	REAL300004454265	1	61	0.0	-75.33	425.26	12.17	-63.16
CCCC[N@H+](C)CC1CCN(C(=O)C23CCC(C(=O)[O-])(CC2)C3)CC1	REAL300004454266	0	59	0.0	-87.23	415.05	11.56	-75.67
CCCC[N@@H+](C)CC1CCN(C(=O)C23CCC(C(=O)[O-])(CC2)C3)CC1	REAL300004454266	1	59	0.0	-87.09	414.79	11.55	-75.54
CCCC[N@H+](C)CC1CCN(C(=O)C23CCC(C(=O)[O-])(CC2)CC3)CC1	REAL300004454267	0	62	0.0	-79.90	422.83	11.74	-68.16
CCCC[N@@H+](C)CC1CCN(C(=O)C23CCC(C(=O)[O-])(CC2)CC3)CC1	REAL300004454267	1	62	0.0	-80.10	422.86	11.75	-68.35
CCCC[N@H+](C)CC1CCN(C(=O)CC(C)(C)CC(=O)[O-])CC1	REAL300004454268	0	57	0.0	-78.89	397.94	10.94	-67.95
CCCC[N@@H+](C)CC1CCN(C(=O)CC(C)(C)CC(=O)[O-])CC1	REAL300004454268	1	57	0.0	-78.96	397.95	10.93	-68.03
CCCC[N@H+](C)CC1CCN(C(=O)CC(C)CC(=O)[O-])CC1	REAL300004454269	0	54	0.0	-79.96	388.24	10.57	-69.39
CCCC[N@@H+](C)CC1CCN(C(=O)CC(C)CC(=O)[O-])CC1	REAL300004454269	1	54	0.0	-81.85	388.20	10.56	-71.29
CCCC[N@H+](C)CC1CCN(C(=O)C2=CC=NC3=C(C(=O)[O-])C=NN32)CC1	REAL300004454270	0	54	0.0	-95.26	416.50	10.16	-85.10
CCCC[N@@H+](C)CC1CCN(C(=O)C2=CC=NC3=C(C(=O)[O-])C=NN32)CC1	REAL300004454270	1	54	0.0	-90.18	416.81	10.14	-80.04
CCCC[N@H+](C)CC1CCN(C(=O)C2=C(CC(=O)[O-])C3=CC=CC=C3N2)CC1	REAL300004454271	0	59	0.0	-81.16	442.08	11.71	-69.45
CCCC[N@@H+](C)CC1CCN(C(=O)C2=C(CC(=O)[O-])C3=CC=CC=C3N2)CC1	REAL300004454271	1	59	0.0	-85.15	444.98	11.77	-73.38
CCCC[N@H+](C)CC1CCN(C(=O)C2=NOC(C(=O)[O-])=C2)CC1	REAL300004454272	0	48	0.0	-69.39	366.87	9.32	-60.07
CCCC[N@@H+](C)CC1CCN(C(=O)C2=NOC(C(=O)[O-])=C2)CC1	REAL300004454272	1	48	0.0	-68.99	366.32	9.25	-59.74
CCCC[N@H+](C)CC1CCN(C(=O)C2(C(=O)[O-])CCCC2)CC1	REAL300004454273	0	55	0.0	-68.92	383.61	10.50	-58.42
CCCC[N@@H+](C)CC1CCN(C(=O)C2(C(=O)[O-])CCCC2)CC1	REAL300004454273	1	55	0.0	-68.42	383.62	10.51	-57.91
CCCC[N@H+](C)CC1CCN(C(=O)C2=C(C)OC(C(=O)[O-])=C2)CC1	REAL300004454274	0	52	0.0	-71.13	391.60	10.35	-60.78
CCCC[N@@H+](C)CC1CCN(C(=O)C2=C(C)OC(C(=O)[O-])=C2)CC1	REAL300004454274	1	52	0.0	-70.02	387.89	10.30	-59.72
CCCC[N@H+](C)CC1CCN(C(=O)C2=CC(C)=C(C(=O)[O-])O2)CC1	REAL300004454275	0	52	0.0	-65.60	390.30	10.43	-55.17
CCCC[N@@H+](C)CC1CCN(C(=O)C2=CC(C)=C(C(=O)[O-])O2)CC1	REAL300004454275	1	52	0.0	-68.82	390.30	10.43	-58.39
CCCC[N@H+](C)CC1CCN(C(=O)CN2C=C(C(=O)[O-])C=N2)CC1	REAL300004454276	0	52	0.0	-89.38	395.51	9.58	-79.80
CCCC[N@@H+](C)CC1CCN(C(=O)CN2C=C(C(=O)[O-])C=N2)CC1	REAL300004454276	1	52	0.0	-87.33	395.44	9.60	-77.73
CCCC[N@H+](C)CC1CCN(C(=O)C2=CC=C(C=CC(=O)[O-])O2)CC1	REAL300004454277	0	53	0.0	-66.53	405.09	10.93	-55.60
CCCC[N@@H+](C)CC1CCN(C(=O)C2=CC=C(C=CC(=O)[O-])O2)CC1	REAL300004454277	1	53	0.0	-68.99	405.20	10.93	-58.06
CCCC[N@H+](C)CC1CCN(C(=O)C2(C(=O)[O-])CC3(CCC3)C2)CC1	REAL300004454278	0	59	0.0	-66.00	414.19	11.75	-54.25
CCCC[N@@H+](C)CC1CCN(C(=O)C2(C(=O)[O-])CC3(CCC3)C2)CC1	REAL300004454278	1	59	0.0	-64.16	414.26	11.75	-52.41
CCCC[N@H+](C)CC1CCN(C(=O)C2=CC=C(OCC(=O)[O-])C=C2)CC1	REAL300004454279	0	56	0.0	-77.25	418.31	11.39	-65.86
CCCC[N@@H+](C)CC1CCN(C(=O)C2=CC=C(OCC(=O)[O-])C=C2)CC1	REAL300004454279	1	56	0.0	-77.35	418.29	11.39	-65.96
CCCC[N@H+](C)CC1CCN(C(=O)CCSCC(=O)[O-])CC1	REAL300004454280	0	52	0.0	-76.33	398.62	10.69	-65.64
CCCC[N@@H+](C)CC1CCN(C(=O)CCSCC(=O)[O-])CC1	REAL300004454280	1	52	0.0	-76.34	398.63	10.68	-65.66
CCCC[N@H+](C)CC1CCN(C(=O)C2=CC=C(C(=O)[O-])C=N2)CC1	REAL300004454281	0	51	0.0	-67.41	383.08	10.25	-57.16
CCCC[N@@H+](C)CC1CCN(C(=O)C2=CC=C(C(=O)[O-])C=N2)CC1	REAL300004454281	1	51	0.0	-68.81	383.71	10.12	-58.69
CCCC[N@H+](C)CC1CCN(C(=O)COCC(=O)[O-])CC1	REAL300004454282	0	49	0.0	-84.51	367.77	9.38	-75.13
CCCC[N@@H+](C)CC1CCN(C(=O)COCC(=O)[O-])CC1	REAL300004454282	1	49	0.0	-86.18	367.73	9.37	-76.81
CCCC[N@H+](C)CC1CCN(C(=O)C2=CC(C(=O)[O-])=NN2C)CC1	REAL300004454283	0	52	0.0	-75.17	389.59	8.82	-66.35
CCCC[N@@H+](C)CC1CCN(C(=O)C2=CC(C(=O)[O-])=NN2C)CC1	REAL300004454283	1	52	0.0	-74.56	387.57	8.83	-65.73
CCCC[N@H+](C)CC1CCN(C(=O)[C@H]2C[C@@H](C)[C@H](C(=O)[O-])O2)CC1	REAL300004454284	0	56	0.0	-85.26	407.43	10.84	-74.42
CCCC[N@@H+](C)CC1CCN(C(=O)[C@H]2C[C@@H](C)[C@H](C(=O)[O-])O2)CC1	REAL300004454284	1	56	0.0	-86.03	407.44	10.84	-75.19
CCCC[N@H+](C)CC1CCN(C(=O)C(C)(C)CCC(=O)[O-])CC1	REAL300004454285	0	57	0.0	-85.29	397.18	10.46	-74.83
CCCC[N@@H+](C)CC1CCN(C(=O)C(C)(C)CCC(=O)[O-])CC1	REAL300004454285	1	57	0.0	-87.58	397.57	10.42	-77.16
CCCC[N@H+](C)CC1CCN(C(=O)C2=CC=C(CC(=O)[O-])C=C2)CC1	REAL300004454286	0	55	0.0	-77.58	409.48	11.88	-65.70
CCCC[N@@H+](C)CC1CCN(C(=O)C2=CC=C(CC(=O)[O-])C=C2)CC1	REAL300004454286	1	55	0.0	-77.62	409.45	11.88	-65.74
CCCC[N@H+](C)CC1CCN(C(=O)C2=CC=C(C=CC(=O)[O-])C=C2)CC1	REAL300004454287	0	56	0.0	-79.09	419.12	12.38	-66.71
CCCC[N@@H+](C)CC1CCN(C(=O)C2=CC=C(C=CC(=O)[O-])C=C2)CC1	REAL300004454287	1	56	0.0	-78.81	420.44	12.40	-66.41
CCCC[N@H+](C)CC1CCN(C(=O)C=CC2=CC(C(=O)[O-])=CO2)CC1	REAL300004454288	0	53	0.0	-79.91	406.69	10.92	-68.99
CCCC[N@@H+](C)CC1CCN(C(=O)C=CC2=CC(C(=O)[O-])=CO2)CC1	REAL300004454288	1	53	0.0	-79.22	406.77	10.90	-68.32
CCCC[N@H+](C)CC1CCN(C(=O)C2=CC=CC=C2CCC(=O)[O-])CC1	REAL300004454289	0	58	0.0	-78.56	427.59	12.59	-65.97
CCCC[N@@H+](C)CC1CCN(C(=O)C2=CC=CC=C2CCC(=O)[O-])CC1	REAL300004454289	1	58	0.0	-80.19	427.86	12.58	-67.61
CCCC[N@H+](C)CC1CCN(C(=O)COCC2=C(C(=O)[O-])N=CO2)CC1	REAL300004454290	0	55	0.0	-88.35	421.61	7.27	-81.08
CCCC[N@@H+](C)CC1CCN(C(=O)COCC2=C(C(=O)[O-])N=CO2)CC1	REAL300004454290	1	55	0.0	-89.60	421.57	7.26	-82.34
CCCC[N@H+](C)CC1CCN(C(=O)C=CC2=CC=C(C(=O)[O-])O2)CC1	REAL300004454291	0	53	0.0	-74.10	408.23	11.27	-62.83
CCCC[N@@H+](C)CC1CCN(C(=O)C=CC2=CC=C(C(=O)[O-])O2)CC1	REAL300004454291	1	53	0.0	-72.65	408.29	11.24	-61.41
CCCC[N@H+](C)CC1CCN(C(=O)[C@H]2CC[C@@H](C(=O)[O-])C2)CC1	REAL300004454292	0	55	0.0	-85.88	392.45	10.84	-75.04
CCCC[N@@H+](C)CC1CCN(C(=O)[C@H]2CC[C@@H](C(=O)[O-])C2)CC1	REAL300004454292	1	55	0.0	-88.13	392.52	10.86	-77.27
CCCC[N@H+](C)CC1CCN(C(=O)C2=CC=C(C)C(C(=O)[O-])=C2)CC1	REAL300004454293	0	55	0.0	-84.99	405.07	11.68	-73.31
CCCC[N@@H+](C)CC1CCN(C(=O)C2=CC=C(C)C(C(=O)[O-])=C2)CC1	REAL300004454293	1	55	0.0	-85.79	405.10	11.68	-74.11
CCCC[N@H+](C)CC1CCN(C(=O)C2=CN=CC(C(=O)[O-])=C2)CC1	REAL300004454294	0	51	0.0	-65.79	383.67	9.36	-56.43
CCCC[N@@H+](C)CC1CCN(C(=O)C2=CN=CC(C(=O)[O-])=C2)CC1	REAL300004454294	1	51	0.0	-77.64	384.28	9.29	-68.35
CCCC[N@H+](C)CC1CCN(C(=O)C2=CC(C(=O)[O-])=CN=C2C)CC1	REAL300004454295	0	54	0.0	-70.80	401.99	9.94	-60.86
CCCC[N@@H+](C)CC1CCN(C(=O)C2=CC(C(=O)[O-])=CN=C2C)CC1	REAL300004454295	1	54	0.0	-68.31	401.98	9.95	-58.36
CCCC[N@H+](C)CC1CCN(C(=O)CN2C=CC(C(=O)[O-])=N2)CC1	REAL300004454296	0	52	0.0	-99.90	394.91	9.63	-90.27
CCCC[N@@H+](C)CC1CCN(C(=O)CN2C=CC(C(=O)[O-])=N2)CC1	REAL300004454296	1	52	0.0	-97.73	394.77	9.60	-88.13
CCCC[N@H+](C)CC1CCN(C(=O)CCCN2C=CC(C(=O)[O-])=N2)CC1	REAL300004454297	0	58	0.0	-99.22	438.52	11.04	-88.18
CCCC[N@@H+](C)CC1CCN(C(=O)CCCN2C=CC(C(=O)[O-])=N2)CC1	REAL300004454297	1	58	0.0	-102.03	438.48	11.03	-91.00
CCCC[N@H+](C)CC1CCN(C(=O)[C@H]2CC[C@H]2C(=O)[O-])CC1	REAL300004454298	0	52	0.0	-67.59	374.37	10.25	-57.34
CCCC[N@@H+](C)CC1CCN(C(=O)[C@H]2CC[C@H]2C(=O)[O-])CC1	REAL300004454298	1	52	0.0	-68.29	374.35	10.26	-58.03
CCCC[N@H+](C)CC1CCN(C(=O)[C@H]2CC[C@@H](CCC(=O)[O-])O2)CC1	REAL300004454299	0	59	0.0	-88.04	428.87	11.25	-76.79
CCCC[N@@H+](C)CC1CCN(C(=O)[C@H]2CC[C@@H](CCC(=O)[O-])O2)CC1	REAL300004454299	1	59	0.0	-90.65	428.92	11.25	-79.40
CCCC[N@H+](C)CC1CCN(C(=O)CC[C@@H]2C[C@H](C(=O)[O-])CO2)CC1	REAL300004454300	0	59	0.0	-79.65	431.45	10.30	-69.35
CCCC[N@@H+](C)CC1CCN(C(=O)CC[C@@H]2C[C@H](C(=O)[O-])CO2)CC1	REAL300004454300	1	59	0.0	-80.35	430.96	10.32	-70.03
CCCC[N@H+](C)CC1CCN(C(=O)[C@H]2CC[C@H]2C(=O)[O-])CC1	REAL300004454301	0	52	0.0	-67.59	374.37	10.25	-57.34
CCCC[N@@H+](C)CC1CCN(C(=O)[C@H]2CC[C@H]2C(=O)[O-])CC1	REAL300004454301	1	52	0.0	-68.29	374.35	10.26	-58.03
CCCC[N@H+](C)CC1CCN(C(=O)C2=C(C)C=C(C(=O)[O-])O2)CC1	REAL300004454302	0	52	0.0	-65.70	390.43	10.55	-55.15
CCCC[N@@H+](C)CC1CCN(C(=O)C2=C(C)C=C(C(=O)[O-])O2)CC1	REAL300004454302	1	52	0.0	-68.25	389.90	10.40	-57.85
CCCC[N@H+](C)CC1CCN(C(=O)[C@@H]2C3C=CC(CC3)[C@@H]2C(=O)[O-])CC1	REAL300004454303	0	60	0.0	-81.40	411.55	12.72	-68.68
CCCC[N@@H+](C)CC1CCN(C(=O)[C@@H]2C3C=CC(CC3)[C@@H]2C(=O)[O-])CC1	REAL300004454303	1	60	0.0	-84.04	411.49	12.74	-71.30
CCCC[N@H+](C)CC1CCN(C(=O)C(C(=O)[O-])C(C)C)CC1	REAL300004454304	0	54	0.0	-64.30	380.17	10.25	-54.05
CCCC[N@@H+](C)CC1CCN(C(=O)C(C(=O)[O-])C(C)C)CC1	REAL300004454304	1	54	0.0	-57.30	376.73	10.18	-47.12
CCCC[N@H+](C)CC1CCN(C(=O)[C@H]2CCCC[C@H]2C(=O)[O-])CC1	REAL300004454305	0	58	0.0	-77.22	401.25	11.93	-65.29
CCCC[N@@H+](C)CC1CCN(C(=O)[C@H]2CCCC[C@H]2C(=O)[O-])CC1	REAL300004454305	1	58	0.0	-77.63	402.03	12.00	-65.63
CCCC[N@H+](C)CC1CCN(C(=O)C2(C(=O)[O-])CC2C2=CC=CC=C2)CC1	REAL300004454307	0	59	0.0	-67.48	428.95	13.00	-54.48
CCCC[N@@H+](C)CC1CCN(C(=O)C2(C(=O)[O-])CC2C2=CC=CC=C2)CC1	REAL300004454307	1	59	0.0	-73.82	430.82	12.92	-60.90
CCCC[N@H+](C)CC1CCN(C(=O)C2=C(CC(=O)[O-])C3=CC=CC=C3N2)CC1	REAL300004454308	0	59	0.0	-81.16	442.08	11.71	-69.45
CCCC[N@@H+](C)CC1CCN(C(=O)C2=C(CC(=O)[O-])C3=CC=CC=C3N2)CC1	REAL300004454308	1	59	0.0	-85.15	444.98	11.77	-73.38
CCCC[N@H+](C)CC1CCN(C(=O)CN2C=C(C(=O)[O-])C3=CC=CC=C32)CC1	REAL300004454309	0	59	0.0	-101.41	446.81	13.57	-87.84
CCCC[N@@H+](C)CC1CCN(C(=O)CN2C=C(C(=O)[O-])C3=CC=CC=C32)CC1	REAL300004454309	1	59	0.0	-96.62	446.78	13.56	-83.06
CCCC[N@H+](C)CC1CCN(C(=O)C2CC3(CC3C(=O)[O-])C2)CC1	REAL300004454310	0	56	0.0	-89.87	412.15	11.85	-78.02
CCCC[N@@H+](C)CC1CCN(C(=O)C2CC3(CC3C(=O)[O-])C2)CC1	REAL300004454310	1	56	0.0	-85.11	410.30	11.76	-73.35
CCCC[N@H+](C)CC1CCN(C(=O)[C@H]2C[C@@H](C(=O)[O-])C2)CC1	REAL300004454311	0	52	0.0	-82.57	379.58	10.41	-72.16
CCCC[N@@H+](C)CC1CCN(C(=O)[C@H]2C[C@@H](C(=O)[O-])C2)CC1	REAL300004454311	1	52	0.0	-85.00	380.11	10.45	-74.55
CCCC[N@H+](C)CC1CCN(C(=O)[C@H]2C[C@]2(C(=O)[O-])C(C)C)CC1	REAL300004454312	0	58	0.0	-90.58	417.98	12.60	-77.98
CCCC[N@@H+](C)CC1CCN(C(=O)[C@H]2C[C@]2(C(=O)[O-])C(C)C)CC1	REAL300004454312	1	58	0.0	-94.08	417.73	12.58	-81.50
CCCC[N@H+](C)CC1CCN(C(=O)C2=CC(C(=O)[O-])=CC=C2C)CC1	REAL300004454313	0	55	0.0	-74.17	407.40	11.81	-62.36
CCCC[N@@H+](C)CC1CCN(C(=O)C2=CC(C(=O)[O-])=CC=C2C)CC1	REAL300004454313	1	55	0.0	-71.66	406.75	11.77	-59.89
CCCC[N@H+](C)CC1CCN(C(=O)C2CC(C)(C(=O)[O-])C2)CC1	REAL300004454314	0	55	0.0	-70.69	397.83	10.89	-59.80
CCCC[N@@H+](C)CC1CCN(C(=O)C2CC(C)(C(=O)[O-])C2)CC1	REAL300004454314	1	55	0.0	-71.08	397.03	10.84	-60.24
CCCC[N@H+](C)CC1CCN(C(=O)C2=C(C(=O)[O-])SC=C2)CC1	REAL300004454315	0	49	0.0	-83.22	376.72	11.10	-72.12
CCCC[N@@H+](C)CC1CCN(C(=O)C2=C(C(=O)[O-])SC=C2)CC1	REAL300004454315	1	49	0.0	-82.31	376.96	11.00	-71.31
CCCC[N@H+](C)CC1CCN(C(=O)C2=CC(C(=O)[O-])=NN2)CC1	REAL300004454316	0	49	0.0	-82.61	370.07	7.92	-74.69
CCCC[N@@H+](C)CC1CCN(C(=O)C2=CC(C(=O)[O-])=NN2)CC1	REAL300004454316	1	49	0.0	-83.31	369.53	7.95	-75.36
CCCC[N@H+](C)CC1CCN(C(=O)C2=CN=CC(C(=O)[O-])=C2C)CC1	REAL300004454317	0	54	0.0	-74.85	396.96	9.83	-65.02
CCCC[N@@H+](C)CC1CCN(C(=O)C2=CN=CC(C(=O)[O-])=C2C)CC1	REAL300004454317	1	54	0.0	-74.81	397.93	9.76	-65.05
CCCC[N@H+](C)CC1CCN(C(=O)C(CCC)C(=O)[O-])CC1	REAL300004454318	0	54	0.0	-69.01	394.46	10.59	-58.42
CCCC[N@@H+](C)CC1CCN(C(=O)C(CCC)C(=O)[O-])CC1	REAL300004454318	1	54	0.0	-61.31	390.60	10.51	-50.80
CCCC[N@H+](C)CC1CCN(C(=O)C2=CC=C(C(=O)[O-])C=C2C)CC1	REAL300004454319	0	55	0.0	-77.55	408.60	11.79	-65.76
CCCC[N@@H+](C)CC1CCN(C(=O)C2=CC=C(C(=O)[O-])C=C2C)CC1	REAL300004454319	1	55	0.0	-76.39	406.72	11.77	-64.62
CCCC[N@H+](C)CC1CCN(C(=O)C2=CC=C(C(=O)[O-])C=C2Cl)CC1	REAL300004454320	0	52	0.0	-75.33	404.76	11.66	-63.67
CCCC[N@@H+](C)CC1CCN(C(=O)C2=CC=C(C(=O)[O-])C=C2Cl)CC1	REAL300004454320	1	52	0.0	-75.33	403.92	11.58	-63.75
CCCC[N@H+](C)CC1CCN(C(=O)C2CC3(CC(C(=O)[O-])C3)C2)CC1	REAL300004454321	0	59	0.0	-81.81	429.24	12.30	-69.51
CCCC[N@@H+](C)CC1CCN(C(=O)C2CC3(CC(C(=O)[O-])C3)C2)CC1	REAL300004454321	1	59	0.0	-81.62	428.70	12.27	-69.35
CCCC[N@H+](C)CC1CCN(C(=O)C2=CC(OC)=CC(C(=O)[O-])=N2)CC1	REAL300004454322	0	55	0.0	-60.65	413.93	9.50	-51.15
CCCC[N@@H+](C)CC1CCN(C(=O)C2=CC(OC)=CC(C(=O)[O-])=N2)CC1	REAL300004454322	1	55	0.0	-63.79	413.72	9.53	-54.26
CCCC[N@H+](C)CC1CCN(C(=O)C2=CC=C(C(=O)[O-])N2C)CC1	REAL300004454323	0	53	0.0	-78.80	387.89	10.35	-68.45
CCCC[N@@H+](C)CC1CCN(C(=O)C2=CC=C(C(=O)[O-])N2C)CC1	REAL300004454323	1	53	0.0	-79.38	387.86	10.35	-69.03
CCCC[N@H+](C)CC1CCN(C(=O)C2(C(=O)[O-])CC=CC2)CC1	REAL300004454324	0	53	0.0	-59.79	374.32	10.39	-49.40
CCCC[N@@H+](C)CC1CCN(C(=O)C2(C(=O)[O-])CC=CC2)CC1	REAL300004454324	1	53	0.0	-68.21	376.54	10.43	-57.78
CCCC[N@H+](C)CC1CCN(C(=O)C2=CC=C(CCC(=O)[O-])C=C2)CC1	REAL300004454325	0	58	0.0	-77.31	430.88	12.69	-64.62
CCCC[N@@H+](C)CC1CCN(C(=O)C2=CC=C(CCC(=O)[O-])C=C2)CC1	REAL300004454325	1	58	0.0	-77.44	430.85	12.68	-64.76
CCCC[N@H+](C)CC1CCN(C(=O)C2=C(C(=O)[O-])C(C)=NN2)CC1	REAL300004454326	0	52	0.0	-71.34	390.75	8.17	-63.17
CCCC[N@@H+](C)CC1CCN(C(=O)C2=C(C(=O)[O-])C(C)=NN2)CC1	REAL300004454326	1	52	0.0	-83.16	384.98	9.18	-73.98
CCCC[N@H+](C)CC1CCN(C(=O)C2=NNC(C)=C2C(=O)[O-])CC1	REAL300004454326	1	52	0.0	-86.02	383.57	9.65	-76.37
CCCC[N@@H+](C)CC1CCN(C(=O)C2=NNC(C)=C2C(=O)[O-])CC1	REAL300004454326	1	52	0.0	-87.51	383.85	9.69	-77.82
CCCC[N@H+](C)CC1CCN(C(=O)CC2(CC(=O)[O-])CC2)CC1	REAL300004454327	0	55	0.0	-68.07	398.85	11.17	-56.90
CCCC[N@@H+](C)CC1CCN(C(=O)CC2(CC(=O)[O-])CC2)CC1	REAL300004454327	1	55	0.0	-71.69	398.87	11.17	-60.52
CCCC[N@H+](C)CC1CCN(C(=O)C2CC3(C2)C(C(=O)[O-])C3(F)F)CC1	REAL300004454328	0	56	0.0	-72.15	421.13	11.91	-60.24
CCCC[N@@H+](C)CC1CCN(C(=O)C2CC3(C2)C(C(=O)[O-])C3(F)F)CC1	REAL300004454328	1	56	0.0	-74.44	421.12	11.90	-62.54
CCCC[N@H+](C)CC1CCN(C(=O)C2=CSC(C(=O)[O-])=N2)CC1	REAL300004454329	0	48	0.0	-60.48	375.62	9.12	-51.36
CCCC[N@@H+](C)CC1CCN(C(=O)C2=CSC(C(=O)[O-])=N2)CC1	REAL300004454329	1	48	0.0	-57.30	375.35	9.08	-48.22
CCCC[N@H+](C)CC1CCN(C(=O)C(OC)C(=O)[O-])CC1	REAL300004454330	0	49	0.0	-68.56	360.85	8.81	-59.75
CCCC[N@@H+](C)CC1CCN(C(=O)C(OC)C(=O)[O-])CC1	REAL300004454330	1	49	0.0	-72.67	361.32	8.84	-63.83
CCCC[N@H+](C)CC1CCN(C(=O)[C@@]2(C)C[C@H]2C(=O)[O-])CC1	REAL300004454331	0	52	0.0	-60.19	373.19	10.03	-50.16
CCCC[N@@H+](C)CC1CCN(C(=O)[C@@]2(C)C[C@H]2C(=O)[O-])CC1	REAL300004454331	1	52	0.0	-61.45	373.47	9.96	-51.49
CCCC[N@H+](C)CC1CCN(C(=O)C2=C(C)SC(C(=O)[O-])=C2)CC1	REAL300004454332	0	52	0.0	-68.49	397.89	10.94	-57.55
CCCC[N@@H+](C)CC1CCN(C(=O)C2=C(C)SC(C(=O)[O-])=C2)CC1	REAL300004454332	1	52	0.0	-72.07	400.16	10.99	-61.08
CCCC[N@H+](C)CC1CCN(C(=O)C2=CC3=C(SC(C(=O)[O-])=C3)S2)CC1	REAL300004454333	0	52	0.0	-79.35	416.84	11.72	-67.63
CCCC[N@@H+](C)CC1CCN(C(=O)C2=CC3=C(SC(C(=O)[O-])=C3)S2)CC1	REAL300004454333	1	52	0.0	-81.76	416.48	11.68	-70.08
CCCC[N@H+](C)CC1CCN(C(=O)C2=CC(OC)=CC(C(=O)[O-])=C2Cl)CC1	REAL300004454334	0	56	0.0	-78.38	429.95	10.84	-67.54
CCCC[N@@H+](C)CC1CCN(C(=O)C2=CC(OC)=CC(C(=O)[O-])=C2Cl)CC1	REAL300004454334	1	56	0.0	-78.39	429.18	10.75	-67.64
CCCC[N@H+](C)CC1CCN(C(=O)C2=C(F)C=CC(C(=O)[O-])=C2C)CC1	REAL300004454335	0	55	0.0	-69.90	416.86	11.86	-58.04
CCCC[N@@H+](C)CC1CCN(C(=O)C2=C(F)C=CC(C(=O)[O-])=C2C)CC1	REAL300004454335	1	55	0.0	-74.29	417.07	11.87	-62.42
CCCC[N@H+](C)CC1CCN(C(=O)C2=CC3=C(C(=O)[O-])C=CC=C3S2)CC1	REAL300004454336	0	55	0.0	-95.24	419.96	12.28	-82.96
CCCC[N@@H+](C)CC1CCN(C(=O)C2=CC3=C(C(=O)[O-])C=CC=C3S2)CC1	REAL300004454336	1	55	0.0	-89.80	421.30	12.37	-77.43
CCCC[N@H+](C)CC1CCN(C(=O)CCC2=CC=CN=C2C(=O)[O-])CC1	REAL300004454337	0	57	0.0	-85.05	422.38	10.93	-74.12
CCCC[N@@H+](C)CC1CCN(C(=O)CCC2=CC=CN=C2C(=O)[O-])CC1	REAL300004454337	1	57	0.0	-84.86	422.36	10.96	-73.90
CCCC[N@H+](C)CC1CCN(C(=O)C23CC(C(=O)[O-])(C2)CO3)CC1	REAL300004454338	0	54	0.0	-73.37	396.46	9.29	-64.08
CCCC[N@@H+](C)CC1CCN(C(=O)C23CC(C(=O)[O-])(C2)CO3)CC1	REAL300004454338	1	54	0.0	-73.54	396.66	9.28	-64.26
CCCC[N@H+](C)CC1CCN(C(=O)/C=C/C2=CC=C(C(=O)[O-])C=C2)CC1	REAL300004454339	0	56	0.0	-81.60	422.20	12.65	-68.95
CCCC[N@@H+](C)CC1CCN(C(=O)/C=C/C2=CC=C(C(=O)[O-])C=C2)CC1	REAL300004454339	1	56	0.0	-82.39	422.04	12.64	-69.75
CCCC[N@H+](C)CC1CCN(C(=O)C2(C(=O)[O-])CC2C)CC1	REAL300004454340	0	52	0.0	-69.71	380.92	10.35	-59.36
CCCC[N@@H+](C)CC1CCN(C(=O)C2(C(=O)[O-])CC2C)CC1	REAL300004454340	1	52	0.0	-67.32	378.74	10.26	-57.06
CCCC[N@H+](C)CC1CCN(C(=O)C2(C(=O)[O-])CC3(CCC3)C2)CC1	REAL300004454341	0	59	0.0	-66.00	414.19	11.75	-54.25
CCCC[N@@H+](C)CC1CCN(C(=O)C2(C(=O)[O-])CC3(CCC3)C2)CC1	REAL300004454341	1	59	0.0	-64.16	414.26	11.75	-52.41
CCCC[N@H+](C)CC1CCN(C(=O)C2=C(C(=O)[O-])C=NN2C)CC1	REAL300004454342	0	52	0.0	-77.93	395.44	8.78	-69.15
CCCC[N@@H+](C)CC1CCN(C(=O)C2=C(C(=O)[O-])C=NN2C)CC1	REAL300004454342	1	52	0.0	-77.98	395.53	8.83	-69.15
CCCC[N@H+](C)CC1CCN(C(=O)C2=CC3=C(N2)C(C(=O)[O-])=CS3)CC1	REAL300004454343	0	53	0.0	-70.60	410.42	10.69	-59.91
CCCC[N@@H+](C)CC1CCN(C(=O)C2=CC3=C(N2)C(C(=O)[O-])=CS3)CC1	REAL300004454343	1	53	0.0	-70.89	410.94	10.69	-60.20
CCCC[N@H+](C)CC1CCN(C(=O)C2=CC3=C(C=C(C(=O)[O-])S3)N2)CC1	REAL300004454344	0	53	0.0	-78.84	410.64	10.84	-68.00
CCCC[N@@H+](C)CC1CCN(C(=O)C2=CC3=C(C=C(C(=O)[O-])S3)N2)CC1	REAL300004454344	1	53	0.0	-79.32	410.59	10.81	-68.51
CCCC[N@H+](C)CC1CCN(C(=O)C2=CC3=C(N2)C(C(=O)[O-])=CO3)CC1	REAL300004454345	0	53	0.0	-69.51	402.21	9.82	-59.69
CCCC[N@@H+](C)CC1CCN(C(=O)C2=CC3=C(N2)C(C(=O)[O-])=CO3)CC1	REAL300004454345	1	53	0.0	-69.51	402.22	9.82	-59.69
CCCC[N@H+](C)CC1CCN(C(=O)C2=CC=CC(C(=O)[O-])=C2C)CC1	REAL300004454346	0	55	0.0	-80.34	401.77	11.67	-68.67
CCCC[N@@H+](C)CC1CCN(C(=O)C2=CC=CC(C(=O)[O-])=C2C)CC1	REAL300004454346	1	55	0.0	-80.71	401.97	11.66	-69.05
CCCC[N@H+](C)CC1CCN(C(=O)C=CC2=CC=C(C(=O)[O-])N=C2)CC1	REAL300004454347	0	55	0.0	-82.61	417.97	10.87	-71.74
CCCC[N@@H+](C)CC1CCN(C(=O)C=CC2=CC=C(C(=O)[O-])N=C2)CC1	REAL300004454347	1	55	0.0	-82.83	417.98	10.87	-71.96
C=C1CCC1(C(=O)[O-])C(=O)N1CCC(C[N@@H+](C)CCCC)CC1	REAL300004454348	0	53	0.0	-71.30	382.04	10.32	-60.98
C=C1CCC1(C(=O)[O-])C(=O)N1CCC(C[N@H+](C)CCCC)CC1	REAL300004454348	1	53	0.0	-72.21	381.95	10.34	-61.87
CCCC[N@H+](C)CC1CCN(C(=O)C2=CC(C(=O)[O-])=CS2)CC1	REAL300004454349	0	49	0.0	-89.71	377.93	10.03	-79.68
CCCC[N@@H+](C)CC1CCN(C(=O)C2=CC(C(=O)[O-])=CS2)CC1	REAL300004454349	1	49	0.0	-85.44	379.24	10.10	-75.34
CCCC[N@H+](C)CC1CCN(C(=O)[C@@H]2[C@H]3CC[C@H](O3)[C@@H]2C(=O)[O-])CC1	REAL300004454350	0	57	0.0	-82.29	408.08	9.78	-72.51
CCCC[N@@H+](C)CC1CCN(C(=O)[C@@H]2[C@H]3CC[C@H](O3)[C@@H]2C(=O)[O-])CC1	REAL300004454350	1	57	0.0	-80.35	407.68	9.95	-70.40
CCCC[N@H+](C)CC1CCN(C(=O)C2=CC=CC3=C(C(=O)[O-])C=CC=C23)CC1	REAL300004454351	0	58	0.0	-81.19	428.42	13.24	-67.95
CCCC[N@@H+](C)CC1CCN(C(=O)C2=CC=CC3=C(C(=O)[O-])C=CC=C23)CC1	REAL300004454351	1	58	0.0	-81.15	427.72	13.19	-67.96
CCCC[N@H+](C)CC1CCN(C(=O)[C@@]2(C(C)C)C[C@H]2C(=O)[O-])CC1	REAL300004454352	0	58	0.0	-76.39	414.43	11.24	-65.15
CCCC[N@@H+](C)CC1CCN(C(=O)[C@@]2(C(C)C)C[C@H]2C(=O)[O-])CC1	REAL300004454352	1	58	0.0	-77.56	413.15	11.12	-66.44
CCCC[N@H+](C)CC1CCN(C(=O)CC2=CC=C(C(=O)[O-])C=C2C)CC1	REAL300004454353	0	58	0.0	-90.70	430.21	12.66	-78.04
CCCC[N@@H+](C)CC1CCN(C(=O)CC2=CC=C(C(=O)[O-])C=C2C)CC1	REAL300004454353	1	58	0.0	-90.31	430.08	12.61	-77.70
CCCC[N@H+](C)CC1CCN(C(=O)CC2=CC(C(=O)[O-])=CS2)CC1	REAL300004454354	0	52	0.0	-87.41	405.00	11.29	-76.12
CCCC[N@@H+](C)CC1CCN(C(=O)CC2=CC(C(=O)[O-])=CS2)CC1	REAL300004454354	1	52	0.0	-87.57	404.95	11.31	-76.26
CCCC[N@H+](C)CC1CCN(C(=O)CC2=CC=C(C(=O)[O-])C(F)=C2)CC1	REAL300004454355	0	55	0.0	-94.39	418.00	12.20	-82.19
CCCC[N@@H+](C)CC1CCN(C(=O)CC2=CC=C(C(=O)[O-])C(F)=C2)CC1	REAL300004454355	1	55	0.0	-91.50	417.97	12.18	-79.32
CCCC[N@H+](C)CC1CCN(C(=O)[C@H]2[C@@H](C(=O)[O-])C2(C)C)CC1	REAL300004454356	0	55	0.0	-81.86	394.69	10.98	-70.88
CCCC[N@@H+](C)CC1CCN(C(=O)[C@H]2[C@@H](C(=O)[O-])C2(C)C)CC1	REAL300004454356	1	55	0.0	-73.99	394.81	10.99	-63.00
CCCC[N@H+](C)CC1CCN(C(=O)C2=C3CCCCC3=C(C(=O)[O-])S2)CC1	REAL300004454357	0	59	0.0	-73.86	437.74	12.74	-61.12
CCCC[N@@H+](C)CC1CCN(C(=O)C2=C3CCCCC3=C(C(=O)[O-])S2)CC1	REAL300004454357	1	59	0.0	-73.91	439.01	12.66	-61.25
CCCC[N@H+](C)CC1CCN(C(=O)C23CCC(C(=O)[O-])(CC2)CC3)CC1	REAL300004454358	0	62	0.0	-79.90	422.83	11.74	-68.16
CCCC[N@@H+](C)CC1CCN(C(=O)C23CCC(C(=O)[O-])(CC2)CC3)CC1	REAL300004454358	1	62	0.0	-80.10	422.86	11.75	-68.35
C[NH+](C)CC1CCN(C(=O)C2=CC=CC(OCC(=O)[O-])=C2)CC1	REAL300004454359	0	47	0.0	-68.22	357.17	9.17	-59.05
CC(SC1=CC=CC=C1C(=O)N1CCC(C[NH+](C)C)CC1)C(=O)[O-]	REAL300004454360	0	50	0.0	-84.57	383.95	10.69	-73.88
CCOC1=CC(C(=O)N2CCC(C[NH+](C)C)CC2)=CC=C1OCC(=O)[O-]	REAL300004454361	0	54	0.0	-82.29	408.98	9.87	-72.42
C[NH+](C)CC1CCN(C(=O)CCC2=CC=C(C(=O)[O-])C=C2)CC1	REAL300004454362	0	49	0.0	-81.29	374.13	10.79	-70.50
C[NH+](C)CC1CCN(C(=O)C=CC2=CC=C(C(=O)[O-])C=C2)CC1	REAL300004454363	0	47	0.0	-81.88	361.25	10.47	-71.41
C[NH+](C)CC1CCN(C(=O)CNS(=O)(=O)C2=CC=C(C(=O)[O-])C=C2)CC1	REAL300004454364	0	51	0.0	-77.96	406.80	5.63	-72.33
C[NH+](C)CC1CCN(C(=O)C2=CC(C(=O)[O-])=CC([N+](=O)[O-])=C2)CC1	REAL300004454365	0	45	0.0	-66.31	354.96	9.56	-56.75
C[NH+](C)CC1CCN(C(=O)C2=CC(C(=O)[O-])=CC([N+](=O)[O-])=C2)CC1	REAL300004454366	0	45	0.0	-66.31	354.96	9.56	-56.75
CC1=C(C(=O)[O-])C=NN1C1=CC=C(C(=O)N2CCC(C[NH+](C)C)CC2)C=C1	REAL300004454367	0	53	0.0	-82.38	402.14	10.49	-71.89
C[NH+](C)CC1CCN(C(=O)C2=CC(C(=O)[O-])=NN2C2=CC=CC=C2)CC1	REAL300004454368	0	50	0.0	-76.51	383.58	9.91	-66.60
C[NH+](C)CC1CCN(C(=O)CCC2=CC=CC=C2C(=O)[O-])CC1	REAL300004454369	0	49	0.0	-75.43	365.56	10.53	-64.90
CC1=CC(C(=O)N2CCC(C[NH+](C)C)CC2)=CC(C)=C1OCC(=O)[O-]	REAL300004454370	0	53	0.0	-79.30	401.73	10.75	-68.55
C[NH+](C)CC1CCN(C(=O)CC2=CC=CC(C(=O)[O-])=C2)CC1	REAL300004454371	0	46	0.0	-87.59	352.76	9.96	-77.63
C[NH+](C)CC1CCN(C(=O)C2=CC=C(C(=O)[O-])C=C2F)CC1	REAL300004454372	0	43	0.0	-76.62	334.45	9.02	-67.60
C[NH+](C)CC1CCN(C(=O)CC2=CC=C(C(=O)[O-])C=C2)CC1	REAL300004454373	0	46	0.0	-91.07	352.73	9.98	-81.09
CC1=NC(C(=O)N2CCC(C[NH+](C)C)CC2)=CC=C1C(=O)[O-]	REAL300004454374	0	45	0.0	-69.24	338.94	8.47	-60.77
C[NH+](C)CC1CCN(C(=O)C2=CC(Br)=CC(C(=O)[O-])=C2)CC1	REAL300004454375	0	43	0.0	-79.77	348.29	9.51	-70.26
C[NH+](C)CC1CCN(C(=O)C2=CC=CC(CC(=O)[O-])=C2)CC1	REAL300004454376	0	46	0.0	-83.64	348.83	9.69	-73.95
C[NH+](C)CC1CCN(C(=O)C2=CC=CC=C2C2=CC=CC=C2C(=O)[O-])CC1	REAL300004454377	0	53	0.0	-88.11	391.10	12.86	-75.25
CC1=COC(CC(=O)[O-])=C1C(=O)N1CCC(C[NH+](C)C)CC1	REAL300004454378	0	46	0.0	-69.41	353.76	8.63	-60.78
C[NH+](C)CC1CCN(C(=O)CC2CCC(C(=O)[O-])CC2)CC1	REAL300004454379	0	52	0.0	-74.92	364.52	9.98	-64.94
C[NH+](C)CC1CCN(C(=O)C23CCC(C(=O)[O-])(CC2)C3)CC1	REAL300004454380	0	50	0.0	-86.66	354.31	9.37	-77.29
C[NH+](C)CC1CCN(C(=O)C23CCC(C(=O)[O-])(CC2)CC3)CC1	REAL300004454381	0	53	0.0	-79.35	362.13	9.56	-69.79
C[NH+](C)CC1CCN(C(=O)C2=CC=NC3=C(C(=O)[O-])C=NN32)CC1	REAL300004454382	0	45	0.0	-90.60	356.02	7.95	-82.65
C[NH+](C)CC1CCN(C(=O)C2=C(CC(=O)[O-])C3=CC=CC=C3N2)CC1	REAL300004454383	0	50	0.0	-85.16	384.14	9.59	-75.57
C[NH+](C)CC1CCN(C(=O)CC2CCCC3=CC=C(C(=O)[O-])C=C32)CC1	REAL300004454384	0	56	0.0	-75.26	406.55	12.21	-63.05
C[NH+](C)CC1CCN(C(=O)C2=CC=C(C=CC(=O)[O-])O2)CC1	REAL300004454385	0	44	0.0	-64.75	344.50	8.77	-55.98
C[NH+](C)CC1CCN(C(=O)C2(C(=O)[O-])CC3(CCC3)C2)CC1	REAL300004454386	0	50	0.0	-66.34	353.55	9.55	-56.79
C[NH+](C)CC1CCN(C(=O)C2=CC=C(OCC(=O)[O-])C=C2)CC1	REAL300004454387	0	47	0.0	-76.11	359.57	9.24	-66.87
C[NH+](C)CC1CCN(C(=O)C2CC(C(=O)[O-])=NN2C2=CC=CC=C2)CC1	REAL300004454388	0	52	0.0	-86.03	395.26	9.79	-76.24
C[NH+](C)CC1CCN(C(=O)C2=CC=C(CC(=O)[O-])C=C2)CC1	REAL300004454389	0	46	0.0	-70.40	350.14	9.72	-60.68
C[NH+](C)CC1CCN(C(=O)C2=CC=C(C=CC(=O)[O-])C=C2)CC1	REAL300004454390	0	47	0.0	-78.17	360.10	10.23	-67.94
C[NH+](C)CC1CCN(C(=O)C=CC2=CC(C(=O)[O-])=CO2)CC1	REAL300004454391	0	44	0.0	-79.54	345.88	8.70	-70.84
C[NH+](C)CC1CCN(C(=O)C2=CC=CC=C2CCC(=O)[O-])CC1	REAL300004454392	0	49	0.0	-84.89	365.59	10.42	-74.47
C[NH+](C)CC1CCN(C(=O)COCC2=C(C(=O)[O-])N=CO2)CC1	REAL300004454393	0	46	0.0	-89.20	360.83	5.07	-84.13
C[NH+](C)CC1CCN(C(=O)C=CC2=CC=C(C(=O)[O-])O2)CC1	REAL300004454394	0	44	0.0	-72.01	347.43	9.05	-62.96
CC1=CC=C(C(=O)N2CCC(C[NH+](C)C)CC2)C=C1C(=O)[O-]	REAL300004454395	0	46	0.0	-89.24	341.73	9.43	-79.81
CC1=NC=C(C(=O)[O-])C=C1C(=O)N1CCC(C[NH+](C)C)CC1	REAL300004454396	0	45	0.0	-67.58	341.10	7.75	-59.83
C[NH+](C)CC1CCN(C(=O)CCCN2C=CC(C(=O)[O-])=N2)CC1	REAL300004454397	0	49	0.0	-101.87	377.82	8.83	-93.04
C[NH+](C)CC1CCN(C(=O)[C@H]2CC[C@@H](CCC(=O)[O-])O2)CC1	REAL300004454398	0	50	0.0	-90.16	368.25	9.05	-81.11
C[NH+](C)CC1CCN(C(=O)CC[C@@H]2C[C@H](C(=O)[O-])CO2)CC1	REAL300004454399	0	50	0.0	-78.58	370.24	8.12	-70.46
C[NH+](C)CC1CCN(C(=O)[C@@H]2C3C=CC(CC3)[C@@H]2C(=O)[O-])CC1	REAL300004454400	0	51	0.0	-84.16	350.75	10.55	-73.61
C[NH+](C)CC1CCN(C(=O)C2(C(=O)[O-])CC2C2=CC=CC=C2)CC1	REAL300004454402	0	50	0.0	-70.32	368.01	10.80	-59.52
C[NH+](C)CC1CCN(C(=O)C2=C(CC(=O)[O-])C3=CC=CC=C3N2)CC1	REAL300004454403	0	50	0.0	-85.16	384.14	9.59	-75.57
C[NH+](C)CC1CCN(C(=O)CN2C=C(C(=O)[O-])C3=CC=CC=C32)CC1	REAL300004454404	0	50	0.0	-101.02	386.11	11.38	-89.64
CC1=CC=C(C(=O)[O-])C=C1C(=O)N1CCC(C[NH+](C)C)CC1	REAL300004454405	0	46	0.0	-71.82	346.94	9.61	-62.21
CC1=C(C(=O)[O-])C=NC=C1C(=O)N1CCC(C[NH+](C)C)CC1	REAL300004454406	0	45	0.0	-74.95	335.95	7.63	-67.32
CC1=CC(C(=O)[O-])=CC=C1C(=O)N1CCC(C[NH+](C)C)CC1	REAL300004454407	0	46	0.0	-77.34	347.88	9.58	-67.76
C[NH+](C)CC1CCN(C(=O)C2=CC=C(C(=O)[O-])C=C2Cl)CC1	REAL300004454408	0	43	0.0	-75.33	343.13	9.44	-65.89
C[NH+](C)CC1CCN(C(=O)C2CC3(CC(C(=O)[O-])C3)C2)CC1	REAL300004454409	0	50	0.0	-81.06	368.00	10.10	-70.96
COC1=CC(C(=O)[O-])=NC(C(=O)N2CCC(C[NH+](C)C)CC2)=C1	REAL300004454410	0	46	0.0	-65.40	353.47	7.29	-58.11
C[NH+](C)CC1CCN(C(=O)C2=CC=C(CCC(=O)[O-])C=C2)CC1	REAL300004454411	0	49	0.0	-76.75	371.10	10.52	-66.23
C[NH+](C)CC1CCN(C(=O)C2CC3(C2)C(C(=O)[O-])C3(F)F)CC1	REAL300004454412	0	47	0.0	-88.95	361.33	9.72	-79.23
CC1=C(C(=O)N2CCC(C[NH+](C)C)CC2)C=C(C(=O)[O-])S1	REAL300004454413	0	43	0.0	-70.82	336.94	8.77	-62.05
C[NH+](C)CC1CCN(C(=O)C2=CC3=C(SC(C(=O)[O-])=C3)S2)CC1	REAL300004454414	0	43	0.0	-78.94	355.94	9.54	-69.40
COC1=CC(C(=O)[O-])=C(Cl)C(C(=O)N2CCC(C[NH+](C)C)CC2)=C1	REAL300004454415	0	47	0.0	-77.97	368.59	8.58	-69.39
CC1=C(C(=O)[O-])C=CC(F)=C1C(=O)N1CCC(C[NH+](C)C)CC1	REAL300004454416	0	46	0.0	-68.39	352.44	9.57	-58.82
C[NH+](C)CC1CCN(C(=O)C2=CC3=C(C(=O)[O-])C=CC=C3S2)CC1	REAL300004454417	0	46	0.0	-90.89	360.58	10.17	-80.72
C[NH+](C)CC1CCN(C(=O)CCC2=CC=CN=C2C(=O)[O-])CC1	REAL300004454418	0	48	0.0	-84.83	361.65	8.75	-76.08
C[NH+](C)CC1CCN(C(=O)/C=C/C2=CC=C(C(=O)[O-])C=C2)CC1	REAL300004454419	0	47	0.0	-81.29	361.33	10.47	-70.82
C[NH+](C)CC1CCN(C(=O)C2(C(=O)[O-])CC3(CCC3)C2)CC1	REAL300004454420	0	50	0.0	-66.34	353.55	9.55	-56.79
C[NH+](C)CC1CCN(C(=O)C2=CC3=C(N2)C(C(=O)[O-])=CS3)CC1	REAL300004454421	0	44	0.0	-70.59	350.10	8.47	-62.12
C[NH+](C)CC1CCN(C(=O)C2=CC3=C(C=C(C(=O)[O-])S3)N2)CC1	REAL300004454422	0	44	0.0	-77.90	350.50	8.62	-69.28
C[NH+](C)CC1CCN(C(=O)C2=CC3=C(N2)C(C(=O)[O-])=CO3)CC1	REAL300004454423	0	44	0.0	-68.77	341.47	7.62	-61.15
CC1=C(C(=O)[O-])C=CC=C1C(=O)N1CCC(C[NH+](C)C)CC1	REAL300004454424	0	46	0.0	-81.02	340.72	9.48	-71.54
C[NH+](C)CC1CCN(C(=O)C=CC2=CC=C(C(=O)[O-])N=C2)CC1	REAL300004454425	0	46	0.0	-82.17	357.03	8.69	-73.48
C[NH+](C)CC1CCN(C(=O)[C@@H]2[C@H]3CC[C@H](O3)[C@@H]2C(=O)[O-])CC1	REAL300004454426	0	48	0.0	-79.36	347.41	7.49	-71.87
C[NH+](C)CC1CCN(C(=O)C2=CC=CC3=C(C(=O)[O-])C=CC=C23)CC1	REAL300004454427	0	49	0.0	-80.07	368.04	11.04	-69.03
CC1=CC(C(=O)[O-])=CC=C1CC(=O)N1CCC(C[NH+](C)C)CC1	REAL300004454428	0	49	0.0	-92.66	369.44	10.45	-82.21
C[NH+](C)CC1CCN(C(=O)CC2=CC(C(=O)[O-])=CS2)CC1	REAL300004454429	0	43	0.0	-87.29	344.31	9.11	-78.18
C[NH+](C)CC1CCN(C(=O)CC2=CC=C(C(=O)[O-])C(F)=C2)CC1	REAL300004454430	0	46	0.0	-94.00	357.32	10.00	-84.00
C[NH+](C)CC1CCN(C(=O)C2=C3CCCCC3=C(C(=O)[O-])S2)CC1	REAL300004454431	0	50	0.0	-76.11	377.23	10.52	-65.59
C[NH+](C)CC1CCN(C(=O)C23CCC(C(=O)[O-])(CC2)CC3)CC1	REAL300004454432	0	53	0.0	-79.35	362.13	9.56	-69.79
CC1(C)OC2=CC=C(NC(=O)C[N@@H+]3CCCC(C(=O)[O-])C3)C=C2O1	REAL300004454509	1	46	0.0	-51.88	351.88	7.16	-44.72
CC1(C)OC2=CC=C(NC(=O)C[N@H+]3CCCC(C(=O)[O-])C3)C=C2O1	REAL300004454509	1	46	0.0	-56.38	352.96	7.59	-48.79
C[NH+](C)CCN(CC1=CC=CC=C1F)C(=O)C1=CC=C(C(=O)[O-])C=C1	REAL300004454582	0	46	0.0	-83.39	364.44	11.04	-72.35
C[NH+](C)CCN(CC1=CC=CC=C1F)C(=O)C1=CC=CC(OCC(=O)[O-])=C1	REAL300004454583	0	50	0.0	-101.56	392.95	11.19	-90.37
C[NH+](C)CCN(CC1=CC=CC=C1F)C(=O)C1=CC=CC(C(=O)[O-])=C1	REAL300004454584	0	46	0.0	-105.26	360.45	10.87	-94.39
C[NH+](C)CCN(CC1=CC=CC=C1F)C(=O)C1=CC=C(C(=O)[O-])S1	REAL300004454585	0	43	0.0	-71.00	354.24	10.04	-60.96
C[NH+](C)CCN(CC1=CC=CC=C1F)C(=O)C1=CC=CC(C(=O)[O-])=N1	REAL300004454586	0	45	0.0	-67.95	358.58	9.98	-57.97
C[NH+](C)CCN(CC1=CC=CC=C1F)C(=O)CCC1=CC=C(C(=O)[O-])C=C1	REAL300004454587	0	52	0.0	-85.89	415.52	13.00	-72.89
C[NH+](C)CCN(CC1=CC=CC=C1F)C(=O)C1=CC=NC(C(=O)[O-])=C1	REAL300004454588	0	45	0.0	-105.24	356.00	9.11	-96.13
C[NH+](C)CCN(CC1=CC=CC=C1F)C(=O)C=CC1=CC=C(C(=O)[O-])C=C1	REAL300004454589	0	50	0.0	-89.16	404.98	12.77	-76.39
C[NH+](C)CCN(CC1=CC=CC=C1F)C(=O)C1=CC(C(=O)[O-])=CC([N+](=O)[O-])=C1	REAL300004454590	0	48	0.0	-75.42	386.10	11.45	-63.97
C[NH+](C)CCN(CC1=CC=CC=C1F)C(=O)C1=CC(C(=O)[O-])=CC([N+](=O)[O-])=C1	REAL300004454591	0	48	0.0	-75.42	386.10	11.45	-63.97
C[NH+](C)CCN(CC1=CC=CC=C1F)C(=O)C1=CC=C(C(=O)[O-])O1	REAL300004454592	0	43	0.0	-51.40	350.37	9.92	-41.48
C[NH+](C)CCN(CC1=CC=CC=C1F)C(=O)CCC1=CC=CC=C1C(=O)[O-]	REAL300004454593	0	52	0.0	-70.43	406.89	12.75	-57.68
C[NH+](C)CCN(CC1=CC=CC=C1F)C(=O)CC1=CC=CC(C(=O)[O-])=C1	REAL300004454594	0	49	0.0	-96.84	390.78	12.06	-84.78
C[NH+](C)CCN(CC1=CC=CC=C1F)C(=O)C1CCCC(C(=O)[O-])C1	REAL300004454595	0	52	0.0	-86.60	386.59	11.21	-75.39
C[NH+](C)CCN(CC1=CC=CC=C1F)C(=O)C1=CC=C(C(=O)[O-])N=C1	REAL300004454596	0	45	0.0	-77.30	353.67	8.86	-68.44
C[NH+](C)CCN(CC1=CC=CC=C1F)C(=O)C1=CC=C(C(=O)[O-])C=N1	REAL300004454597	0	45	0.0	-54.68	363.47	10.62	-44.06
C[NH+](C)CCN(CC1=CC=CC=C1F)C(=O)CC(C)(C)CC(=O)[O-]	REAL300004454598	0	51	0.0	-73.51	379.73	10.81	-62.70
C[NH+](C)CCN(CC1=CC=CC=C1F)C(=O)C1=CC=C(C(=O)[O-])C=C1F	REAL300004454599	0	46	0.0	-82.77	360.95	10.68	-72.09
C[NH+](C)CCN(CC1=CC=CC=C1F)C(=O)C1=CN=C(C(=O)[O-])C=N1	REAL300004454600	0	44	0.0	-69.36	356.41	8.79	-60.57
C[NH+](C)CCN(CC1=CC=CC=C1F)C(=O)[C@H]1CC[C@H](C(=O)[O-])CC1	REAL300004454601	0	52	0.0	-82.19	385.65	11.24	-70.95
C[NH+](C)CCN(CC1=CC=CC=C1F)C(=O)C1CCC(C(=O)[O-])CC1	REAL300004454602	0	52	0.0	-81.00	389.38	11.42	-69.58
C[NH+](C)CCN(CC1=CC=CC=C1F)C(=O)CC1=CC=C(C(=O)[O-])C=C1	REAL300004454603	0	49	0.0	-102.13	394.12	12.21	-89.92
C[NH+](C)CCN(CC1=CC=CC=C1F)C(=O)CN1C=C(C(=O)[O-])N=N1	REAL300004454604	0	45	0.0	-103.03	367.93	8.00	-95.03
CC1=NC(C(=O)N(CC[NH+](C)C)CC2=CC=CC=C2F)=CC=C1C(=O)[O-]	REAL300004454605	0	48	0.0	-66.76	373.90	11.22	-55.54
C[NH+](C)CCN(CC1=CC=CC=C1F)C(=O)C1=CC=C(C(=O)[O-])C=C1	REAL300004454606	0	46	0.0	-83.39	364.44	11.04	-72.35
C[NH+](C)CCN(CC1=CC=CC=C1F)C(=O)[C@H]1CC[C@@H](C(=O)[O-])C1	REAL300004454607	0	49	0.0	-83.49	375.61	10.73	-72.76
C[NH+](C)CCN(CC1=CC=CC=C1F)C(=O)C1=CC=CC(CC(=O)[O-])=C1	REAL300004454608	0	49	0.0	-51.50	388.83	11.82	-39.68
C[NH+](C)CCN(CC1=CC=CC=C1F)C(=O)C1=C(CC(=O)[O-])OC=C1	REAL300004454609	0	46	0.0	-95.02	360.52	9.87	-85.15
CC1=COC(CC(=O)[O-])=C1C(=O)N(CC[NH+](C)C)CC1=CC=CC=C1F	REAL300004454610	0	49	0.0	-94.35	394.63	10.89	-83.46
C[NH+](C)CCN(CC1=CC=CC=C1F)C(=O)C1=CC(C(=O)[O-])=CC=N1	REAL300004454611	0	45	0.0	-86.64	361.01	10.67	-75.97
C[NH+](C)CCN(CC1=CC=CC=C1F)C(=O)CC1CCC(C(=O)[O-])CC1	REAL300004454612	0	55	0.0	-96.27	414.24	12.47	-83.80
C[NH+](C)CCN(CC1=CC=CC=C1F)C(=O)CC(C)(C)CC(=O)[O-]	REAL300004454613	0	51	0.0	-73.51	379.73	10.81	-62.70
C[NH+](C)CCN(CC1=CC=CC=C1F)C(=O)CCCC(=O)[O-]	REAL300004454614	0	45	0.0	-77.28	357.37	9.96	-67.32
CC(CC(=O)[O-])CC(=O)N(CC[NH+](C)C)CC1=CC=CC=C1F	REAL300004454615	0	48	0.0	-75.56	369.97	10.43	-65.13
C[NH+](C)CCN(CC1=CC=CC=C1F)C(=O)C1=CC=NC2=C(C(=O)[O-])C=NN21	REAL300004454616	0	48	0.0	-86.80	376.40	10.66	-76.14
C[NH+](C)CCN(CC1=CC=CC=C1F)C(=O)C1=C(CC(=O)[O-])C2=CC=CC=C2N1	REAL300004454617	0	53	0.0	-68.64	418.77	12.01	-56.63
C[NH+](C)CCN(CC1=CC=CC=C1F)C(=O)C1=NOC(C(=O)[O-])=C1	REAL300004454618	0	42	0.0	-55.03	343.72	9.46	-45.57
CC1=C(C(=O)N(CC[NH+](C)C)CC2=CC=CC=C2F)C=C(C(=O)[O-])O1	REAL300004454619	0	46	0.0	-66.54	372.92	10.43	-56.11
CC1=C(C(=O)[O-])OC(C(=O)N(CC[NH+](C)C)CC2=CC=CC=C2F)=C1	REAL300004454620	0	46	0.0	-40.36	370.95	10.40	-29.96
C[NH+](C)CCN(CC1=CC=CC=C1F)C(=O)CN1C=C(C(=O)[O-])C=N1	REAL300004454621	0	46	0.0	-85.56	377.39	9.47	-76.09
C[NH+](C)CCN(CC1=CC=CC=C1F)C(=O)C1=CC=C(C=CC(=O)[O-])O1	REAL300004454622	0	47	0.0	-60.75	376.38	10.86	-49.89
C[NH+](C)CCN(CC1=CC=CC=C1F)C(=O)C1=CC=C(OCC(=O)[O-])C=C1	REAL300004454623	0	50	0.0	-85.97	395.41	11.33	-74.64
C[NH+](C)CCN(CC1=CC=CC=C1F)C(=O)CCSCC(=O)[O-]	REAL300004454624	0	46	0.0	-69.40	380.40	10.55	-58.85
C[NH+](C)CCN(CC1=CC=CC=C1F)C(=O)C1=CC=C(C(=O)[O-])C=N1	REAL300004454625	0	45	0.0	-54.68	363.47	10.62	-44.06
C[NH+](C)CCN(CC1=CC=CC=C1F)C(=O)COCC(=O)[O-]	REAL300004454626	0	43	0.0	-79.34	349.50	9.25	-70.09
CN1N=C(C(=O)[O-])C=C1C(=O)N(CC[NH+](C)C)CC1=CC=CC=C1F	REAL300004454627	0	46	0.0	-66.02	360.55	8.69	-57.33
C[C@@H]1C[C@H](C(=O)N(CC[NH+](C)C)CC2=CC=CC=C2F)O[C@H]1C(=O)[O-]	REAL300004454628	0	50	0.0	-89.31	385.23	10.62	-78.69
C[NH+](C)CCN(CC1=CC=CC=C1F)C(=O)C1=CC=C(CC(=O)[O-])C=C1	REAL300004454629	0	49	0.0	-68.06	383.70	11.49	-56.57
C[NH+](C)CCN(CC1=CC=CC=C1F)C(=O)C1=CC=C(C=CC(=O)[O-])C=C1	REAL300004454630	0	50	0.0	-86.50	396.51	12.33	-74.17
C[NH+](C)CCN(CC1=CC=CC=C1F)C(=O)C=CC1=CC(C(=O)[O-])=CO1	REAL300004454631	0	47	0.0	-85.78	389.48	11.00	-74.78
C[NH+](C)CCN(CC1=CC=CC=C1F)C(=O)COCC1=C(C(=O)[O-])N=CO1	REAL300004454632	0	49	0.0	-94.20	405.17	7.26	-86.94
C[NH+](C)CCN(CC1=CC=CC=C1F)C(=O)C=CC1=CC=C(C(=O)[O-])O1	REAL300004454633	0	47	0.0	-59.87	392.19	11.22	-48.65
C[NH+](C)CCN(CC1=CC=CC=C1F)C(=O)[C@H]1CC[C@@H](C(=O)[O-])C1	REAL300004454634	0	49	0.0	-83.49	375.61	10.73	-72.76
CC1=CC=C(C(=O)N(CC[NH+](C)C)CC2=CC=CC=C2F)C=C1C(=O)[O-]	REAL300004454635	0	49	0.0	-105.15	384.04	11.61	-93.54
C[NH+](C)CCN(CC1=CC=CC=C1F)C(=O)C1=CN=CC(C(=O)[O-])=C1	REAL300004454636	0	45	0.0	-91.74	357.07	9.02	-82.72
CC1=NC=C(C(=O)[O-])C=C1C(=O)N(CC[NH+](C)C)CC1=CC=CC=C1F	REAL300004454637	0	48	0.0	-66.43	384.78	10.09	-56.34
C[NH+](C)CCN(CC1=CC=CC=C1F)C(=O)CN1C=CC(C(=O)[O-])=N1	REAL300004454638	0	46	0.0	-113.99	372.18	9.51	-104.48
C[NH+](C)CCN(CC1=CC=CC=C1F)C(=O)CCCN1C=CC(C(=O)[O-])=N1	REAL300004454639	0	52	0.0	-98.67	420.33	10.92	-87.75
C[NH+](C)CCN(CC1=CC=CC=C1F)C(=O)[C@H]1CC[C@H]1C(=O)[O-]	REAL300004454640	0	46	0.0	-66.77	351.61	10.88	-55.89
C[NH+](C)CCN(CC1=CC=CC=C1F)C(=O)[C@H]1CC[C@@H](CCC(=O)[O-])O1	REAL300004454641	0	53	0.0	-100.11	404.03	10.92	-89.19
C[NH+](C)CCN(CC1=CC=CC=C1F)C(=O)CC[C@@H]1C[C@H](C(=O)[O-])CO1	REAL300004454642	0	53	0.0	-89.72	412.25	10.33	-79.39
C[NH+](C)CCN(CC1=CC=CC=C1F)C(=O)[C@H]1CC[C@H]1C(=O)[O-]	REAL300004454643	0	46	0.0	-66.77	351.61	10.88	-55.89
C[NH+](C)CCN(CC1=CC=CC=C1F)C(=O)[C@H]1C[C@H]1C(=O)[O-]	REAL300004454644	0	43	0.0	-99.50	336.37	10.02	-89.48
CC1=C(C(=O)N(CC[NH+](C)C)CC2=CC=CC=C2F)OC(C(=O)[O-])=C1	REAL300004454645	0	46	0.0	-41.50	361.51	10.18	-31.32
C[NH+](C)CCN(CC1=CC=CC=C1F)C(=O)[C@@H]1C2C=CC(CC2)[C@@H]1C(=O)[O-]	REAL300004454646	0	54	0.0	-75.93	391.78	12.13	-63.80
CCC(C(=O)[O-])C(=O)N(CC[NH+](C)C)CC1=CC=CC=C1F	REAL300004454647	0	45	0.0	-76.87	352.53	10.40	-66.47
CC(C)C(C(=O)[O-])C(=O)N(CC[NH+](C)C)CC1=CC=CC=C1F	REAL300004454648	0	48	0.0	-63.07	371.74	10.13	-52.94
C[NH+](C)CCN(CC1=CC=CC=C1F)C(=O)[C@H]1CCCC[C@H]1C(=O)[O-]	REAL300004454649	0	52	0.0	-66.47	381.67	11.82	-54.65
C[NH+](C)CCN(CC1=CC=CC=C1F)C(=O)CN1CCCC(C(=O)[O-])C1	REAL300004454650	1	54	0.0	-70.42	409.83	9.35	-61.07
C[NH+](C)CCN(CC1=CC=CC=C1F)C(=O)[C@@H]1C[C@H]1C(=O)[O-]	REAL300004454651	0	43	0.0	-66.47	348.87	9.95	-56.52
C[NH+](C)CCN(CC1=CC=CC=C1F)C(=O)C1=C(CC(=O)[O-])C2=CC=CC=C2N1	REAL300004454652	0	53	0.0	-68.64	418.77	12.01	-56.63
C[NH+](C)CCN(CC1=CC=CC=C1F)C(=O)CN1C=C(C(=O)[O-])C2=CC=CC=C21	REAL300004454653	0	53	0.0	-113.97	427.47	13.62	-100.35
C[NH+](C)CCN(CC1=CC=CC=C1F)C(=O)C1CC2(CC2C(=O)[O-])C1	REAL300004454654	0	50	0.0	-82.82	385.57	11.62	-71.20
C[NH+](C)CCN(CC1=CC=CC=C1F)C(=O)[C@H]1C[C@@H](C(=O)[O-])C1	REAL300004454655	0	46	0.0	-88.73	360.05	10.40	-78.33
CC(C)[C@@]1(C(=O)[O-])C[C@@H]1C(=O)N(CC[NH+](C)C)CC1=CC=CC=C1F	REAL300004454656	0	52	0.0	-104.19	401.94	12.32	-91.87
CC1=CC=C(C(=O)[O-])C=C1C(=O)N(CC[NH+](C)C)CC1=CC=CC=C1F	REAL300004454657	0	49	0.0	-57.84	391.95	11.70	-46.14
C[NH+](C)CCN(CC1=CC=CC=C1F)C(=O)C1CC(C)(C(=O)[O-])C1	REAL300004454658	0	49	0.0	-86.15	366.24	10.46	-75.69
C[NH+](C)CCN(CC1=CC=CC=C1F)C(=O)C1=CC(C(=O)[O-])=NN1	REAL300004454659	0	43	0.0	-87.64	345.32	8.22	-79.42
CC1=C(C(=O)[O-])C=NC=C1C(=O)N(CC[NH+](C)C)CC1=CC=CC=C1F	REAL300004454660	0	48	0.0	-74.05	379.85	9.88	-64.17
CCCC(C(=O)[O-])C(=O)N(CC[NH+](C)C)CC1=CC=CC=C1F	REAL300004454661	0	48	0.0	-51.68	367.32	10.21	-41.47
CC1=CC(C(=O)[O-])=CC=C1C(=O)N(CC[NH+](C)C)CC1=CC=CC=C1F	REAL300004454662	0	49	0.0	-73.26	387.71	11.78	-61.48
C[NH+](C)CCN(CC1=CC=CC=C1F)C(=O)C1=CC=C(C(=O)[O-])C=C1Cl	REAL300004454663	0	46	0.0	-80.31	369.20	11.11	-69.20
C[NH+](C)CCN(CC1=CC=CC=C1F)C(=O)C1CC2(CC(C(=O)[O-])C2)C1	REAL300004454664	0	53	0.0	-89.17	403.61	12.13	-77.04
COC1=CC(C(=O)[O-])=NC(C(=O)N(CC[NH+](C)C)CC2=CC=CC=C2F)=C1	REAL300004454665	0	49	0.0	-39.31	386.66	9.91	-29.40
CN1C(C(=O)[O-])=CC=C1C(=O)N(CC[NH+](C)C)CC1=CC=CC=C1F	REAL300004454666	0	47	0.0	-70.45	364.17	10.19	-60.26
C[NH+](C)CCN(CC1=CC=CC=C1F)C(=O)C1=CC=C(CCC(=O)[O-])C=C1	REAL300004454667	0	52	0.0	-73.71	407.37	12.40	-61.31
C[NH+](C)CCN(CC1=CC=CC=C1F)C(=O)CC1(CC(=O)[O-])CC1	REAL300004454668	0	49	0.0	-76.23	377.27	11.13	-65.10
C[NH+](C)CCN(CC1=CC=CC=C1F)C(=O)C1CC2(C1)C(C(=O)[O-])C2(F)F	REAL300004454669	0	50	0.0	-103.43	397.76	12.49	-90.94
C[NH+](C)CCN(CC1=CC=CC=C1F)C(=O)C1=CSC(C(=O)[O-])=N1	REAL300004454670	0	42	0.0	-42.75	352.80	9.55	-33.20
COC(C(=O)[O-])C(=O)N(CC[NH+](C)C)CC1=CC=CC=C1F	REAL300004454671	0	43	0.0	-49.19	342.85	8.65	-40.54
C[NH+](C)CCN(CC1=CC=CC=C1F)C(=O)[C@@]1(C)C[C@H]1C(=O)[O-]	REAL300004454672	0	46	0.0	-100.22	356.31	10.19	-90.03
CC1=C(C(=O)N(CC[NH+](C)C)CC2=CC=CC=C2F)C=C(C(=O)[O-])S1	REAL300004454673	0	46	0.0	-69.06	384.74	11.15	-57.91
C[NH+](C)CCN(CC1=CC=CC=C1F)C(=O)CCC1=CC=CN=C1C(=O)[O-]	REAL300004454674	0	51	0.0	-75.70	403.09	10.98	-64.72
C[NH+](C)CCN(CC1=CC=CC=C1F)C(=O)/C=C/C1=CC=C(C(=O)[O-])C=C1	REAL300004454675	0	50	0.0	-87.92	401.60	12.65	-75.27
C[NH+](C)CCN(CC1=CC=CC=C1F)C(=O)C1=CC2=C(N1)C(C(=O)[O-])=CS2	REAL300004454676	0	47	0.0	-67.28	388.01	10.80	-56.48
C[NH+](C)CCN(CC1=CC=CC=C1F)C(=O)C1=CC2=C(C=C(C(=O)[O-])S2)N1	REAL300004454677	0	47	0.0	-81.56	382.33	11.27	-70.29
C[NH+](C)CCN(CC1=CC=CC=C1F)C(=O)C1=CC2=C(N1)C(C(=O)[O-])=CO2	REAL300004454678	0	47	0.0	-58.28	378.14	10.24	-48.04
CC1=C(C(=O)[O-])C=CC=C1C(=O)N(CC[NH+](C)C)CC1=CC=CC=C1F	REAL300004454679	0	49	0.0	-81.05	384.43	11.80	-69.25
C[NH+](C)CCN(CC1=CC=CC=C1F)C(=O)C=CC1=CC=C(C(=O)[O-])N=C1	REAL300004454680	0	49	0.0	-77.17	401.88	10.83	-66.34
C[NH+](C)CCN(CC1=CC=CC=C1F)C(=O)C1=CC(C(=O)[O-])=CS1	REAL300004454681	0	43	0.0	-87.48	348.31	9.26	-78.22
C[NH+](C)CCN(CC1=CC=CC=C1F)C(=O)[C@@H]1[C@H]2CC[C@H](O2)[C@@H]1C(=O)[O-]	REAL300004454682	0	51	0.0	-85.73	385.81	9.66	-76.07
C[NH+](C)CCN(CC1=CC=CC=C1F)C(=O)C1=CC=CC2=C(C(=O)[O-])C=CC=C12	REAL300004454683	0	52	0.0	-80.98	410.93	13.34	-67.64
CC(C)[C@]1(C(=O)N(CC[NH+](C)C)CC2=CC=CC=C2F)C[C@H]1C(=O)[O-]	REAL300004454684	0	52	0.0	-56.25	384.01	10.89	-45.36
CC1=CC(C(=O)[O-])=CC=C1CC(=O)N(CC[NH+](C)C)CC1=CC=CC=C1F	REAL300004454685	0	52	0.0	-104.71	410.77	12.67	-92.04
C[NH+](C)CCN(CC1=CC=CC=C1F)C(=O)CC1=CC(C(=O)[O-])=CS1	REAL300004454686	0	46	0.0	-87.62	386.87	11.17	-76.45
C[NH+](C)CCN(CC1=CC=CC=C1F)C(=O)CC1=CC=C(C(=O)[O-])C(F)=C1	REAL300004454687	0	49	0.0	-104.70	398.66	12.24	-92.46
C[NH+](C)CCN(CC1=CC=CC=C1F)C(=O)[C@H]1[C@@H](C(=O)[O-])C1(C)C	REAL300004454688	0	49	0.0	-89.25	379.44	11.09	-78.16
O=C([O-])C1CCC[N@@H+](CC(=O)NCC(CO)CC2=CC=C(F)C=C2)C1	REAL300004454801	0	50	0.0	-50.57	381.87	6.82	-43.75
O=C([O-])C1CCC[N@H+](CC(=O)NCC(CO)CC2=CC=C(F)C=C2)C1	REAL300004454801	1	50	0.0	-52.94	388.07	6.84	-46.10
O=C([O-])C1CCC[N@H+](CC(=O)NC2=CC=CC(CN3C=CN=C3)=C2)C1	REAL300004454929	0	47	0.0	-54.73	368.06	10.58	-44.15
O=C([O-])C1CCC[N@@H+](CC(=O)NC2=CC=CC(CN3C=CN=C3)=C2)C1	REAL300004454929	1	47	0.0	-55.71	373.52	10.55	-45.16
O=C([O-])C1CCC[N@@H+](CC(=O)NCC(CO)CC2=CC=CC=C2)C1	REAL300004455085	0	50	0.0	-49.16	375.44	6.76	-42.40
O=C([O-])C1CCC[N@H+](CC(=O)NCC(CO)CC2=CC=CC=C2)C1	REAL300004455085	1	50	0.0	-47.48	382.63	6.79	-40.69
CC1CC[NH+](CCCCNC(=O)C2=CC=C(C(=O)[O-])C=C2)CC1	REAL300004455133	0	49	0.0	-75.71	378.02	9.51	-66.20
CC1CC[NH+](CCCCNC(=O)C2=CC=CC(OCC(=O)[O-])=C2)CC1	REAL300004455134	0	53	0.0	-82.80	409.11	9.77	-73.03
CC1CC[NH+](CCCCNC(=O)C2=CC=CC(C(=O)[O-])=C2)CC1	REAL300004455135	0	49	0.0	-85.80	378.03	9.49	-76.31
CC1CC[NH+](CCCCNC(=O)C2=CC=C(C(=O)[O-])S2)CC1	REAL300004455136	0	46	0.0	-69.26	372.32	8.66	-60.60
CC1CC[NH+](CCCCNC(=O)C2=CC=CC(C(=O)[O-])=N2)CC1	REAL300004455137	0	48	0.0	-65.01	376.14	7.77	-57.24
CC(SC1=CC=CC=C1C(=O)NCCCC[NH+]1CCC(C)CC1)C(=O)[O-]	REAL300004455138	0	56	0.0	-81.63	432.89	11.33	-70.30
CCOC1=CC(C(=O)NCCCC[NH+]2CCC(C)CC2)=CC=C1OCC(=O)[O-]	REAL300004455139	0	60	0.0	-80.89	460.10	10.44	-70.45
CC1CC[NH+](CCCCNC(=O)CCC2=CC=C(C(=O)[O-])C=C2)CC1	REAL300004455140	0	55	0.0	-79.63	424.09	10.98	-68.65
CC1CC[NH+](CCCCNC(=O)C2=CC=NC(C(=O)[O-])=C2)CC1	REAL300004455141	0	48	0.0	-87.84	374.12	7.73	-80.11
CC1CC[NH+](CCCCNC(=O)C=CC2=CC=C(C(=O)[O-])C=C2)CC1	REAL300004455142	0	53	0.0	-79.37	412.55	10.69	-68.68
CC1CC[NH+](CCCCNC(=O)C2=CC(C(=O)[O-])=CC([N+](=O)[O-])=C2)CC1	REAL300004455143	0	51	0.0	-63.08	406.19	10.16	-52.92
CC1CC[NH+](CCCCNC(=O)C2=CC(C(=O)[O-])=CC([N+](=O)[O-])=C2)CC1	REAL300004455144	0	51	0.0	-63.08	406.19	10.16	-52.92
CC1=C(C(=O)[O-])C=NN1C1=CC=C(C(=O)NCCCC[NH+]2CCC(C)CC2)C=C1	REAL300004455145	0	59	0.0	-80.94	453.02	11.05	-69.89
CC1CC[NH+](CCCCNC(=O)C2=CC(C(=O)[O-])=NN2C2=CC=CC=C2)CC1	REAL300004455146	0	56	0.0	-77.85	436.14	10.51	-67.34
CC1CC[NH+](CCCCNC(=O)C2=CC=C(C(=O)[O-])O2)CC1	REAL300004455147	0	46	0.0	-65.16	364.46	7.89	-57.27
CC1CC[NH+](CCCCNC(=O)CCC2=CC=CC=C2C(=O)[O-])CC1	REAL300004455148	0	55	0.0	-74.03	415.55	10.72	-63.31
CC1=CC(C(=O)NCCCC[NH+]2CCC(C)CC2)=CC(C)=C1OCC(=O)[O-]	REAL300004455149	0	59	0.0	-77.84	453.12	11.33	-66.51
CC1CC[NH+](CCCCNC(=O)CC2=CC=CC(C(=O)[O-])=C2)CC1	REAL300004455150	0	52	0.0	-84.24	402.70	10.16	-74.08
CC1CC[NH+](CCCCNC(=O)C2CCCC(C(=O)[O-])C2)CC1	REAL300004455151	0	55	0.0	-84.34	397.63	9.58	-74.76
CC1CC[NH+](CCCCNC(=O)C2=CC=C(C(=O)[O-])N=C2)CC1	REAL300004455152	0	48	0.0	-75.77	373.90	7.71	-68.06
CC1CC[NH+](CCCCNC(=O)C2=CC=C(C(=O)[O-])C=N2)CC1	REAL300004455153	0	48	0.0	-66.71	375.43	7.76	-58.95
CC1CC[NH+](CCCCNC(=O)CC(C)(C)CC(=O)[O-])CC1	REAL300004455154	0	54	0.0	-74.35	387.18	8.92	-65.43
CC1CC[NH+](CCCCNC(=O)C2=CC=C(C(=O)[O-])C=C2F)CC1	REAL300004455155	0	49	0.0	-76.01	382.55	9.58	-66.43
CC1CC[NH+](CCCCNC(=O)C2=CN=C(C(=O)[O-])C=N2)CC1	REAL300004455156	0	47	0.0	-69.05	371.01	5.90	-63.15
CC1CC[NH+](CCCCNC(=O)[C@H]2CC[C@H](C(=O)[O-])CC2)CC1	REAL300004455157	0	55	0.0	-75.07	404.60	9.76	-65.31
CC1CC[NH+](CCCCNC(=O)C2CCC(C(=O)[O-])CC2)CC1	REAL300004455158	0	55	0.0	-78.71	396.30	9.56	-69.15
CC1CC[NH+](CCCCNC(=O)CC2=CC=C(C(=O)[O-])C=C2)CC1	REAL300004455159	0	52	0.0	-85.88	402.70	10.18	-75.70
CC1CC[NH+](CCCCNC(=O)CN2C=C(C(=O)[O-])N=N2)CC1	REAL300004455160	0	48	0.0	-87.96	379.85	6.15	-81.81
CC1=NC(C(=O)NCCCC[NH+]2CCC(C)CC2)=CC=C1C(=O)[O-]	REAL300004455161	0	51	0.0	-66.74	391.69	8.28	-58.46
CC1CC[NH+](CCCCNC(=O)C2=CC(Br)=CC(C(=O)[O-])=C2)CC1	REAL300004455162	0	49	0.0	-78.43	399.31	10.09	-68.34
CC1CC[NH+](CCCCNC(=O)C2=CC=C(C(=O)[O-])C=C2)CC1	REAL300004455163	0	49	0.0	-75.71	378.02	9.51	-66.20
CC1CC[NH+](CCCCNC(=O)[C@H]2CC[C@@H](C(=O)[O-])C2)CC1	REAL300004455164	0	52	0.0	-81.40	386.52	9.04	-72.36
CC1CC[NH+](CCCCNC(=O)C2=CC=CC(CC(=O)[O-])=C2)CC1	REAL300004455165	0	52	0.0	-79.61	400.21	10.26	-69.35
CC1CC[NH+](CCCCNC(=O)C2=CC=CC=C2C2=CC=CC=C2C(=O)[O-])CC1	REAL300004455166	0	59	0.0	-76.94	444.07	12.87	-64.07
CC1CC[NH+](CCCCNC(=O)C2=C(CC(=O)[O-])OC=C2)CC1	REAL300004455167	0	49	0.0	-79.24	380.48	8.41	-70.83
CC1=COC(CC(=O)[O-])=C1C(=O)NCCCC[NH+]1CCC(C)CC1	REAL300004455168	0	52	0.0	-62.46	407.33	9.03	-53.43
CC1CC[NH+](CCCCNC(=O)C2=CC(C(=O)[O-])=CC=N2)CC1	REAL300004455169	0	48	0.0	-74.46	375.63	7.78	-66.68
CC1CC[NH+](CCCCNC(=O)C23CC(C(=O)[O-])(C2)C3)CC1	REAL300004455170	0	50	0.0	-73.83	381.25	9.07	-64.76
CC1CC[NH+](CCCCNC(=O)CC2CCC(C(=O)[O-])CC2)CC1	REAL300004455171	0	58	0.0	-80.97	422.82	10.43	-70.54
CC1CC[NH+](CCCCNC(=O)C23CCC(C(=O)[O-])(CC2)C3)CC1	REAL300004455172	0	56	0.0	-83.29	411.99	9.87	-73.42
CC1CC[NH+](CCCCNC(=O)C23CCC(C(=O)[O-])(CC2)CC3)CC1	REAL300004455173	0	59	0.0	-76.95	421.59	10.40	-66.55
CC1CC[NH+](CCCCNC(=O)CC(C)(C)CC(=O)[O-])CC1	REAL300004455174	0	54	0.0	-74.35	387.18	8.92	-65.43
CC1CC[NH+](CCCCNC(=O)C2=CC=NC3=C(C(=O)[O-])C=NN32)CC1	REAL300004455175	0	51	0.0	-77.65	399.89	8.80	-68.85
CC1CC[NH+](CCCCNC(=O)C2=C(CC(=O)[O-])C3=CC=CC=C3N2)CC1	REAL300004455176	0	56	0.0	-84.43	430.18	10.20	-74.23
CC1CC[NH+](CCCCNC(=O)C2=NOC(C(=O)[O-])=C2)CC1	REAL300004455177	0	45	0.0	-65.13	358.90	7.06	-58.07
CC1CC[NH+](CCCCNC(=O)C2(C(=O)[O-])CCCC2)CC1	REAL300004455178	0	52	0.0	-62.29	379.83	9.11	-53.18
CC1CC[NH+](CCCCNC(=O)CC2CCCC3=CC=C(C(=O)[O-])C=C32)CC1	REAL300004455179	0	62	0.0	-75.04	456.94	12.39	-62.65
CC1=C(C(=O)NCCCC[NH+]2CCC(C)CC2)C=C(C(=O)[O-])O1	REAL300004455180	0	49	0.0	-69.32	381.16	8.63	-60.69
CC1=C(C(=O)[O-])OC(C(=O)NCCCC[NH+]2CCC(C)CC2)=C1	REAL300004455181	0	49	0.0	-65.56	382.38	8.47	-57.09
CC1CC[NH+](CCCCNC(=O)CN2C=C(C(=O)[O-])C=N2)CC1	REAL300004455182	0	49	0.0	-84.13	384.77	7.64	-76.49
CC1CC[NH+](CCCCNC(=O)C2=CC=C(C=CC(=O)[O-])O2)CC1	REAL300004455183	0	50	0.0	-68.35	397.58	9.08	-59.27
CC1CC[NH+](CCCCNC(=O)C2(C(=O)[O-])CC3(CCC3)C2)CC1	REAL300004455184	0	56	0.0	-59.98	409.16	10.20	-49.78
CC1CC[NH+](CCCCNC(=O)C2=CC=C(OCC(=O)[O-])C=C2)CC1	REAL300004455185	0	53	0.0	-75.63	409.03	9.77	-65.86
CC1CC[NH+](CCCCNC(=O)C2CC(C(=O)[O-])=NN2C2=CC=CC=C2)CC1	REAL300004455186	0	58	0.0	-83.71	446.16	10.05	-73.66
CC1CC[NH+](CCCCNC(=O)CCSCC(=O)[O-])CC1	REAL300004455187	0	49	0.0	-73.25	387.86	8.69	-64.56
CC1CC[NH+](CCCCNC(=O)C2=CC=C(C(=O)[O-])C=N2)CC1	REAL300004455188	0	48	0.0	-66.71	375.43	7.76	-58.95
CC1CC[NH+](CCCCNC(=O)C2=CC(C(=O)[O-])=NN2C)CC1	REAL300004455189	0	49	0.0	-74.19	380.47	7.15	-67.04
C[C@@H]1C[C@H](C(=O)NCCCC[NH+]2CCC(C)CC2)O[C@H]1C(=O)[O-]	REAL300004455190	0	53	0.0	-81.87	400.81	9.03	-72.84
CC1CC[NH+](CCCCNC(=O)C(C)(C)CCC(=O)[O-])CC1	REAL300004455191	0	54	0.0	-80.02	395.99	9.05	-70.97
CC1CC[NH+](CCCCNC(=O)C2=CC=C(CC(=O)[O-])C=C2)CC1	REAL300004455192	0	52	0.0	-73.24	400.21	10.27	-62.97
CC1CC[NH+](CCCCNC(=O)C2=CC=C(C=CC(=O)[O-])C=C2)CC1	REAL300004455193	0	53	0.0	-77.08	410.10	10.79	-66.29
CC1CC[NH+](CCCCNC(=O)C=CC2=CC(C(=O)[O-])=CO2)CC1	REAL300004455194	0	50	0.0	-76.13	397.10	8.94	-67.19
CC1CC[NH+](CCCCNC(=O)C2=CC=CC=C2CCC(=O)[O-])CC1	REAL300004455195	0	55	0.0	-82.01	413.01	11.03	-70.98
CC1CC[NH+](CCCCNC(=O)COCC2=C(C(=O)[O-])N=CO2)CC1	REAL300004455196	0	52	0.0	-85.88	410.80	5.24	-80.64
CC1CC[NH+](CCCCNC(=O)C=CC2=CC=C(C(=O)[O-])O2)CC1	REAL300004455197	0	50	0.0	-72.41	398.63	9.30	-63.11
CC1CC[NH+](CCCCNC(=O)[C@H]2CC[C@@H](C(=O)[O-])C2)CC1	REAL300004455198	0	52	0.0	-81.40	386.52	9.04	-72.36
CC1=CC=C(C(=O)NCCCC[NH+]2CCC(C)CC2)C=C1C(=O)[O-]	REAL300004455199	0	52	0.0	-86.91	398.08	10.12	-76.79
CC1CC[NH+](CCCCNC(=O)C2=CN=CC(C(=O)[O-])=C2)CC1	REAL300004455200	0	48	0.0	-77.77	373.19	7.70	-70.07
CC1=NC=C(C(=O)[O-])C=C1C(=O)NCCCC[NH+]1CCC(C)CC1	REAL300004455201	0	51	0.0	-63.73	389.47	8.36	-55.37
CC1CC[NH+](CCCCNC(=O)CN2C=CC(C(=O)[O-])=N2)CC1	REAL300004455202	0	49	0.0	-94.74	384.10	7.66	-87.08
CC1CC[NH+](CCCCNC(=O)CCCN2C=CC(C(=O)[O-])=N2)CC1	REAL300004455203	0	55	0.0	-94.66	427.71	9.03	-85.63
CC1CC[NH+](CCCCNC(=O)[C@H]2CC[C@@H](CCC(=O)[O-])O2)CC1	REAL300004455204	0	56	0.0	-84.20	422.04	9.46	-74.74
CC1CC[NH+](CCCCNC(=O)CC[C@@H]2C[C@H](C(=O)[O-])CO2)CC1	REAL300004455205	0	56	0.0	-76.12	420.83	8.30	-67.82
CC1=C(C(=O)NCCCC[NH+]2CCC(C)CC2)OC(C(=O)[O-])=C1	REAL300004455206	0	49	0.0	-65.50	382.26	8.57	-56.93
CC1CC[NH+](CCCCNC(=O)[C@@H]2C3C=CC(CC3)[C@@H]2C(=O)[O-])CC1	REAL300004455207	0	57	0.0	-60.69	408.58	10.81	-49.88
CC1CC[NH+](CCCCNC(=O)[C@H]2CCCC[C@H]2C(=O)[O-])CC1	REAL300004455208	0	55	0.0	-77.96	391.87	10.29	-67.67
CC1CC[NH+](CCCCNC(=O)CN2CCCC(C(=O)[O-])C2)CC1	REAL300004455209	1	57	0.0	-73.63	417.21	7.54	-66.09
CC1CC[NH+](CCCCNC(=O)C2(C(=O)[O-])CC2C2=CC=CC=C2)CC1	REAL300004455210	0	56	0.0	-56.90	418.03	11.32	-45.58
CC1CC[NH+](CCCCNC(=O)C2=C(CC(=O)[O-])C3=CC=CC=C3N2)CC1	REAL300004455211	0	56	0.0	-84.43	430.18	10.20	-74.23
CC1CC[NH+](CCCCNC(=O)CN2C=C(C(=O)[O-])C3=CC=CC=C32)CC1	REAL300004455212	0	56	0.0	-94.31	436.04	11.62	-82.69
CC1CC[NH+](CCCCNC(=O)C2CC3(CC3C(=O)[O-])C2)CC1	REAL300004455213	0	53	0.0	-82.94	400.81	9.86	-73.08
CC(C)[C@@]1(C(=O)[O-])C[C@@H]1C(=O)NCCCC[NH+]1CCC(C)CC1	REAL300004455214	0	55	0.0	-82.67	410.24	10.28	-72.39
CC1=CC=C(C(=O)[O-])C=C1C(=O)NCCCC[NH+]1CCC(C)CC1	REAL300004455215	0	52	0.0	-65.74	394.05	10.17	-55.57
CC1CC[NH+](CCCCNC(=O)C2CC(C)(C(=O)[O-])C2)CC1	REAL300004455216	0	52	0.0	-68.85	387.19	8.90	-59.95
CC1CC[NH+](CCCCNC(=O)C2=C(C(=O)[O-])SC=C2)CC1	REAL300004455217	0	46	0.0	-83.82	365.10	9.45	-74.37
CC1CC[NH+](CCCCNC(=O)C2=CC(C(=O)[O-])=NN2)CC1	REAL300004455218	0	46	0.0	-80.11	361.89	5.91	-74.20
CC1=C(C(=O)[O-])C=NC=C1C(=O)NCCCC[NH+]1CCC(C)CC1	REAL300004455219	0	51	0.0	-75.48	383.70	8.26	-67.22
CC1=CC(C(=O)[O-])=CC=C1C(=O)NCCCC[NH+]1CCC(C)CC1	REAL300004455220	0	52	0.0	-75.65	394.04	10.17	-65.48
CC1CC[NH+](CCCCNC(=O)C2=CC=C(C(=O)[O-])C=C2Cl)CC1	REAL300004455221	0	49	0.0	-74.50	390.51	10.00	-64.50
CC1CC[NH+](CCCCNC(=O)C2CC3(CC(C(=O)[O-])C3)C2)CC1	REAL300004455222	0	56	0.0	-77.65	418.95	10.35	-67.30
COC1=CC(C(=O)[O-])=NC(C(=O)NCCCC[NH+]2CCC(C)CC2)=C1	REAL300004455223	0	52	0.0	-63.05	405.88	7.09	-55.96
CC1CC[NH+](CCCCNC(=O)C2=CC=C(C(=O)[O-])N2C)CC1	REAL300004455224	0	50	0.0	-76.17	380.64	8.71	-67.46
CC1CC[NH+](CCCCNC(=O)C2(C(=O)[O-])CC=CC2)CC1	REAL300004455225	0	50	0.0	-62.35	374.49	9.03	-53.32
CC1CC[NH+](CCCCNC(=O)C2=CC=C(CCC(=O)[O-])C=C2)CC1	REAL300004455226	0	55	0.0	-75.02	421.61	11.07	-63.95
CC1=NNC(C(=O)NCCCC[NH+]2CCC(C)CC2)=C1C(=O)[O-]	REAL300004455227	0	49	0.0	-79.50	373.58	7.30	-72.20
CC1CC[NH+](CCCCNC(=O)CC2(CC(=O)[O-])CC2)CC1	REAL300004455228	0	52	0.0	-69.59	389.58	9.23	-60.36
CC1CC[NH+](CCCCNC(=O)C2CC3(C2)C(C(=O)[O-])C3(F)F)CC1	REAL300004455229	0	53	0.0	-74.79	412.10	9.99	-64.80
CC1CC[NH+](CCCCNC(=O)C2=CSC(C(=O)[O-])=N2)CC1	REAL300004455230	0	45	0.0	-62.53	367.70	6.64	-55.89
CC1=C(C(=O)NCCCC[NH+]2CCC(C)CC2)C=C(C(=O)[O-])S1	REAL300004455231	0	49	0.0	-66.58	387.28	9.33	-57.25
CC1CC[NH+](CCCCNC(=O)C2=CC3=C(SC(C(=O)[O-])=C3)S2)CC1	REAL300004455232	0	49	0.0	-76.50	407.84	10.07	-66.43
COC1=CC(C(=O)[O-])=C(Cl)C(C(=O)NCCCC[NH+]2CCC(C)CC2)=C1	REAL300004455233	0	53	0.0	-78.84	415.74	9.17	-69.67
CC1=C(C(=O)[O-])C=CC(F)=C1C(=O)NCCCC[NH+]1CCC(C)CC1	REAL300004455234	0	52	0.0	-69.30	405.81	9.90	-59.40
CC1CC[NH+](CCCCNC(=O)C2=CC3=C(C(=O)[O-])C=CC=C3S2)CC1	REAL300004455235	0	52	0.0	-85.08	413.20	10.77	-74.31
CC1CC[NH+](CCCCNC(=O)CCC2=CC=CN=C2C(=O)[O-])CC1	REAL300004455236	0	54	0.0	-77.71	411.16	8.96	-68.75
CC1CC[NH+](CCCCNC(=O)C23CC(C(=O)[O-])(C2)CO3)CC1	REAL300004455237	0	51	0.0	-70.15	388.34	7.05	-63.10
CC1CC[NH+](CCCCNC(=O)/C=C/C2=CC=C(C(=O)[O-])C=C2)CC1	REAL300004455238	0	53	0.0	-79.38	412.55	10.69	-68.69
CC1CC[NH+](CCCCNC(=O)C2(C(=O)[O-])CC3(CCC3)C2)CC1	REAL300004455239	0	56	0.0	-59.98	409.16	10.20	-49.78
CC1CC[NH+](CCCCNC(=O)C2=C(C(=O)[O-])C=NN2C)CC1	REAL300004455240	0	49	0.0	-74.67	384.00	6.91	-67.76
CC1CC[NH+](CCCCNC(=O)C2=CC3=C(N2)C(C(=O)[O-])=CS3)CC1	REAL300004455241	0	50	0.0	-67.58	403.20	8.51	-59.07
CC1CC[NH+](CCCCNC(=O)C2=CC3=C(C=C(C(=O)[O-])S3)N2)CC1	REAL300004455242	0	50	0.0	-76.71	403.38	8.64	-68.07
CC1CC[NH+](CCCCNC(=O)C2=CC3=C(N2)C(C(=O)[O-])=CO3)CC1	REAL300004455243	0	50	0.0	-68.89	394.55	7.65	-61.24
CC1=C(C(=O)[O-])C=CC=C1C(=O)NCCCC[NH+]1CCC(C)CC1	REAL300004455244	0	52	0.0	-82.49	388.18	10.05	-72.44
CC1CC[NH+](CCCCNC(=O)C=CC2=CC=C(C(=O)[O-])N=C2)CC1	REAL300004455245	0	52	0.0	-80.85	408.32	8.91	-71.94
C=C1CCC1(C(=O)[O-])C(=O)NCCCC[NH+]1CCC(C)CC1	REAL300004455246	0	50	0.0	-61.59	379.41	8.87	-52.72
CC1CC[NH+](CCCCNC(=O)C2=CC(C(=O)[O-])=CS2)CC1	REAL300004455247	0	46	0.0	-80.63	371.24	8.51	-72.12
CC1CC[NH+](CCCCNC(=O)[C@@H]2[C@H]3CC[C@H](O3)[C@@H]2C(=O)[O-])CC1	REAL300004455248	0	54	0.0	-72.24	398.95	7.72	-64.52
CC1CC[NH+](CCCCNC(=O)C2=CC=CC3=C(C(=O)[O-])C=CC=C23)CC1	REAL300004455249	0	55	0.0	-81.80	414.03	11.56	-70.24
CC(C)[C@]1(C(=O)NCCCC[NH+]2CCC(C)CC2)C[C@H]1C(=O)[O-]	REAL300004455250	0	55	0.0	-60.43	404.86	9.80	-50.63
CC1=CC(C(=O)[O-])=CC=C1CC(=O)NCCCC[NH+]1CCC(C)CC1	REAL300004455251	0	55	0.0	-87.10	419.40	10.64	-76.46
CC1CC[NH+](CCCCNC(=O)CC2=CC(C(=O)[O-])=CS2)CC1	REAL300004455252	0	49	0.0	-83.29	394.24	9.31	-73.98
CC1CC[NH+](CCCCNC(=O)CC2=CC=C(C(=O)[O-])C(F)=C2)CC1	REAL300004455253	0	52	0.0	-88.69	407.24	10.21	-78.48
CC1CC[NH+](CCCCNC(=O)[C@H]2[C@@H](C(=O)[O-])C2(C)C)CC1	REAL300004455254	0	52	0.0	-72.61	385.78	9.11	-63.50
CC1CC[NH+](CCCCNC(=O)C2=C3CCCCC3=C(C(=O)[O-])S2)CC1	REAL300004455255	0	56	0.0	-70.02	427.03	11.03	-58.99
CC1CC[NH+](CCCCNC(=O)C23CCC(C(=O)[O-])(CC2)CC3)CC1	REAL300004455256	0	59	0.0	-76.95	421.59	10.40	-66.55
O=C([O-])C1=CC=C(C(=O)NCCCC[NH+]2CCOCC2)C=C1	REAL300004455257	0	44	0.0	-77.99	348.89	6.49	-71.50
O=C([O-])COC1=CC=CC(C(=O)NCCCC[NH+]2CCOCC2)=C1	REAL300004455258	0	48	0.0	-84.77	379.98	6.75	-78.02
O=C([O-])C1=CC=CC(C(=O)NCCCC[NH+]2CCOCC2)=C1	REAL300004455259	0	44	0.0	-87.91	348.91	6.49	-81.42
O=C([O-])C1=CC=C(C(=O)NCCCC[NH+]2CCOCC2)S1	REAL300004455260	0	41	0.0	-71.51	343.20	5.66	-65.85
O=C([O-])C1=CC=CC(C(=O)NCCCC[NH+]2CCOCC2)=N1	REAL300004455261	0	43	0.0	-67.28	347.02	4.76	-62.52
CC(SC1=CC=CC=C1C(=O)NCCCC[NH+]1CCOCC1)C(=O)[O-]	REAL300004455262	0	51	0.0	-85.77	401.46	8.24	-77.53
CCOC1=CC(C(=O)NCCCC[NH+]2CCOCC2)=CC=C1OCC(=O)[O-]	REAL300004455263	0	55	0.0	-83.11	430.97	7.43	-75.68
O=C([O-])C1=CC=C(CCC(=O)NCCCC[NH+]2CCOCC2)C=C1	REAL300004455264	0	50	0.0	-81.91	394.97	7.97	-73.94
O=C([O-])C1=CC(C(=O)NCCCC[NH+]2CCOCC2)=CC=N1	REAL300004455265	0	43	0.0	-89.92	344.99	4.73	-85.19
O=C(C=CC1=CC=C(C(=O)[O-])C=C1)NCCCC[NH+]1CCOCC1	REAL300004455266	0	48	0.0	-81.50	383.42	7.68	-73.82
O=C([O-])C1=CC=C(S(=O)(=O)NCC(=O)NCCCC[NH+]2CCOCC2)C=C1	REAL300004455267	0	52	0.0	-80.17	427.63	2.86	-77.31
O=C([O-])C1=CC(C(=O)NCCCC[NH+]2CCOCC2)=CC([N+](=O)[O-])=C1	REAL300004455268	0	46	0.0	-65.28	377.07	7.16	-58.12
O=C([O-])C1=CC(C(=O)NCCCC[NH+]2CCOCC2)=CC([N+](=O)[O-])=C1	REAL300004455269	0	46	0.0	-65.28	377.07	7.16	-58.12
CC1=C(C(=O)[O-])C=NN1C1=CC=C(C(=O)NCCCC[NH+]2CCOCC2)C=C1	REAL300004455270	0	54	0.0	-83.07	423.89	8.04	-75.03
O=C([O-])C1=NN(C2=CC=CC=C2)C(C(=O)NCCCC[NH+]2CCOCC2)=C1	REAL300004455271	0	51	0.0	-80.19	407.02	7.49	-72.70
O=C([O-])C1=CC=CC=C1CCC(=O)NCCCC[NH+]1CCOCC1	REAL300004455272	0	50	0.0	-76.23	386.42	7.70	-68.53
CC1=CC(C(=O)NCCCC[NH+]2CCOCC2)=CC(C)=C1OCC(=O)[O-]	REAL300004455273	0	54	0.0	-80.01	424.00	8.31	-71.70
O=C([O-])C1=CC(CC(=O)NCCCC[NH+]2CCOCC2)=CC=C1	REAL300004455274	0	47	0.0	-86.42	373.58	7.16	-79.26
O=C([O-])C1CCCC(C(=O)NCCCC[NH+]2CCOCC2)C1	REAL300004455275	0	50	0.0	-85.16	375.02	6.73	-78.43
O=C([O-])C1=CC=C(C(=O)NCCCC[NH+]2CCOCC2)C=N1	REAL300004455276	0	43	0.0	-78.01	344.78	4.70	-73.31
O=C([O-])C1=CC=C(C(=O)NCCCC[NH+]2CCOCC2)N=C1	REAL300004455277	0	43	0.0	-68.96	346.30	4.75	-64.21
CC(C)(CC(=O)[O-])CC(=O)NCCCC[NH+]1CCOCC1	REAL300004455278	0	49	0.0	-76.50	358.06	5.92	-70.58
O=C([O-])C1=CC=C(C(=O)NCCCC[NH+]2CCOCC2)C(F)=C1	REAL300004455279	0	44	0.0	-78.23	353.42	6.57	-71.66
O=C([O-])C1=CN=C(C(=O)NCCCC[NH+]2CCOCC2)C=N1	REAL300004455280	0	42	0.0	-71.28	341.89	2.89	-68.39
O=C([O-])[C@H]1CC[C@H](C(=O)NCCCC[NH+]2CCOCC2)CC1	REAL300004455281	0	50	0.0	-76.77	373.71	6.70	-70.07
O=C([O-])C1CCC(C(=O)NCCCC[NH+]2CCOCC2)CC1	REAL300004455282	0	50	0.0	-81.38	368.48	6.57	-74.81
O=C([O-])C1=CC=C(CC(=O)NCCCC[NH+]2CCOCC2)C=C1	REAL300004455283	0	47	0.0	-87.98	373.57	7.16	-80.82
O=C([O-])C1=CN(CC(=O)NCCCC[NH+]2CCOCC2)N=N1	REAL300004455284	0	43	0.0	-89.94	350.72	3.14	-86.80
CC1=NC(C(=O)NCCCC[NH+]2CCOCC2)=CC=C1C(=O)[O-]	REAL300004455285	0	46	0.0	-68.95	362.58	5.27	-63.68
O=C([O-])C1=CC(Br)=CC(C(=O)NCCCC[NH+]2CCOCC2)=C1	REAL300004455286	0	44	0.0	-80.51	370.19	7.09	-73.42
O=C([O-])C1=CC=C(C(=O)NCCCC[NH+]2CCOCC2)C=C1	REAL300004455287	0	44	0.0	-77.99	348.89	6.49	-71.50
O=C([O-])CC1=CC=CC(C(=O)NCCCC[NH+]2CCOCC2)=C1	REAL300004455288	0	47	0.0	-81.76	371.09	7.25	-74.51
O=C([O-])C1=CC=CC=C1C1=CC=CC=C1C(=O)NCCCC[NH+]1CCOCC1	REAL300004455289	0	54	0.0	-78.80	415.07	9.81	-68.99
O=C([O-])CC1=C(C(=O)NCCCC[NH+]2CCOCC2)C=CO1	REAL300004455290	0	44	0.0	-81.18	351.33	5.39	-75.79
CC1=COC(CC(=O)[O-])=C1C(=O)NCCCC[NH+]1CCOCC1	REAL300004455291	0	47	0.0	-79.71	378.19	6.02	-73.69
O=C([O-])C1=CC=NC(C(=O)NCCCC[NH+]2CCOCC2)=C1	REAL300004455292	0	43	0.0	-76.61	346.50	4.78	-71.83
O=C(CC1CCC(C(=O)[O-])CC1)NCCCC[NH+]1CCOCC1	REAL300004455293	0	53	0.0	-75.94	386.55	7.22	-68.72
O=C([O-])C12CCC(C(=O)NCCCC[NH+]3CCOCC3)(CC1)C2	REAL300004455294	0	51	0.0	-85.33	382.87	6.87	-78.46
O=C([O-])C12CCC(C(=O)NCCCC[NH+]3CCOCC3)(CC1)CC2	REAL300004455295	0	54	0.0	-79.24	392.47	7.39	-71.85
CC(C)(CC(=O)[O-])CC(=O)NCCCC[NH+]1CCOCC1	REAL300004455296	0	49	0.0	-76.50	358.06	5.92	-70.58
O=C([O-])C1=C2N=CC=C(C(=O)NCCCC[NH+]3CCOCC3)N2N=C1	REAL300004455297	0	46	0.0	-80.01	370.77	5.79	-74.22
O=C([O-])CC1=C(C(=O)NCCCC[NH+]2CCOCC2)NC2=CC=CC=C21	REAL300004455298	0	51	0.0	-86.21	401.05	7.19	-79.02
O=C([O-])C1=CC=C2CCCC(CC(=O)NCCCC[NH+]3CCOCC3)C2=C1	REAL300004455299	0	57	0.0	-77.43	427.81	9.39	-68.04
CC1=C(C(=O)NCCCC[NH+]2CCOCC2)C=C(C(=O)[O-])O1	REAL300004455300	0	44	0.0	-71.57	352.04	5.63	-65.94
CC1=C(C(=O)[O-])OC(C(=O)NCCCC[NH+]2CCOCC2)=C1	REAL300004455301	0	44	0.0	-67.86	353.26	5.47	-62.39
O=C([O-])C1=CN(CC(=O)NCCCC[NH+]2CCOCC2)N=C1	REAL300004455302	0	44	0.0	-86.21	355.65	4.63	-81.58
O=C([O-])C=CC1=CC=C(C(=O)NCCCC[NH+]2CCOCC2)O1	REAL300004455303	0	45	0.0	-70.69	368.46	6.08	-64.61
O=C([O-])C1(C(=O)NCCCC[NH+]2CCOCC2)CC2(CCC2)C1	REAL300004455304	0	51	0.0	-61.39	379.33	7.28	-54.11
O=C([O-])COC1=CC=C(C(=O)NCCCC[NH+]2CCOCC2)C=C1	REAL300004455305	0	48	0.0	-77.78	379.91	6.78	-71.00
O=C([O-])C1=NN(C2=CC=CC=C2)C(C(=O)NCCCC[NH+]2CCOCC2)C1	REAL300004455306	0	53	0.0	-86.48	417.23	7.06	-79.42
O=C([O-])CSCCC(=O)NCCCC[NH+]1CCOCC1	REAL300004455307	0	44	0.0	-75.33	358.74	5.68	-69.65
O=C([O-])C1=CC=C(C(=O)NCCCC[NH+]2CCOCC2)N=C1	REAL300004455308	0	43	0.0	-68.96	346.30	4.75	-64.21
CN1N=C(C(=O)[O-])C=C1C(=O)NCCCC[NH+]1CCOCC1	REAL300004455309	0	44	0.0	-76.50	351.34	4.15	-72.35
C[C@@H]1C[C@H](C(=O)NCCCC[NH+]2CCOCC2)O[C@H]1C(=O)[O-]	REAL300004455310	0	48	0.0	-84.20	371.25	5.99	-78.21
CC(C)(CCC(=O)[O-])C(=O)NCCCC[NH+]1CCOCC1	REAL300004455311	0	49	0.0	-82.15	366.87	6.05	-76.10
O=C([O-])CC1=CC=C(C(=O)NCCCC[NH+]2CCOCC2)C=C1	REAL300004455312	0	47	0.0	-75.55	371.09	7.26	-68.29
O=C([O-])C=CC1=CC=C(C(=O)NCCCC[NH+]2CCOCC2)C=C1	REAL300004455313	0	48	0.0	-79.33	380.98	7.78	-71.55
O=C(C=CC1=CC(C(=O)[O-])=CO1)NCCCC[NH+]1CCOCC1	REAL300004455314	0	45	0.0	-78.22	367.98	5.93	-72.29
O=C([O-])CCC1=CC=CC=C1C(=O)NCCCC[NH+]1CCOCC1	REAL300004455315	0	50	0.0	-83.91	383.88	8.01	-75.90
O=C([O-])C1=C(COCC(=O)NCCCC[NH+]2CCOCC2)OC=N1	REAL300004455316	0	47	0.0	-88.00	381.67	2.22	-85.78
O=C(C=CC1=CC=C(C(=O)[O-])O1)NCCCC[NH+]1CCOCC1	REAL300004455317	0	45	0.0	-74.67	369.51	6.29	-68.38
CC1=CC=C(C(=O)NCCCC[NH+]2CCOCC2)C=C1C(=O)[O-]	REAL300004455318	0	47	0.0	-87.38	364.89	7.01	-80.37
O=C([O-])C1=CN=CC(C(=O)NCCCC[NH+]2CCOCC2)=C1	REAL300004455319	0	43	0.0	-79.91	344.07	4.68	-75.23
CC1=NC=C(C(=O)[O-])C=C1C(=O)NCCCC[NH+]1CCOCC1	REAL300004455320	0	46	0.0	-66.00	360.35	5.35	-60.65
O=C([O-])C1=NN(CC(=O)NCCCC[NH+]2CCOCC2)C=C1	REAL300004455321	0	44	0.0	-96.67	354.98	4.66	-92.01
O=C([O-])C1=NN(CCCC(=O)NCCCC[NH+]2CCOCC2)C=C1	REAL300004455322	0	50	0.0	-96.59	398.59	6.02	-90.57
O=C([O-])CC[C@@H]1CC[C@H](C(=O)NCCCC[NH+]2CCOCC2)O1	REAL300004455323	0	51	0.0	-86.19	392.46	6.42	-79.77
O=C(CC[C@@H]1C[C@H](C(=O)[O-])CO1)NCCCC[NH+]1CCOCC1	REAL300004455324	0	51	0.0	-78.14	391.71	5.28	-72.86
CC1=C(C(=O)NCCCC[NH+]2CCOCC2)OC(C(=O)[O-])=C1	REAL300004455325	0	44	0.0	-67.78	353.13	5.57	-62.21
O=C([O-])[C@H]1C2C=CC(CC2)[C@H]1C(=O)NCCCC[NH+]1CCOCC1	REAL300004455326	0	52	0.0	-68.61	380.56	7.56	-61.05
O=C([O-])[C@@H]1CCCC[C@@H]1C(=O)NCCCC[NH+]1CCOCC1	REAL300004455327	0	50	0.0	-79.88	362.29	7.25	-72.63
O=C(C[N@H+]1CCCC(C(=O)[O-])C1)NCCCCN1CCOCC1	REAL300004455328	1	52	0.0	-50.18	388.13	4.45	-45.73
O=C(C[N@@H+]1CCCC(C(=O)[O-])C1)NCCCCN1CCOCC1	REAL300004455328	1	52	0.0	-49.54	387.49	4.42	-45.12
O=C([O-])C1(C(=O)NCCCC[NH+]2CCOCC2)CC1C1=CC=CC=C1	REAL300004455329	0	51	0.0	-61.40	388.84	8.51	-52.89
O=C([O-])CC1=C(C(=O)NCCCC[NH+]2CCOCC2)NC2=CC=CC=C21	REAL300004455330	0	51	0.0	-86.21	401.05	7.19	-79.02
O=C([O-])C1=CN(CC(=O)NCCCC[NH+]2CCOCC2)C2=CC=CC=C12	REAL300004455331	0	51	0.0	-96.44	406.93	8.60	-87.84
O=C([O-])C1CC12CC(C(=O)NCCCC[NH+]1CCOCC1)C2	REAL300004455332	0	48	0.0	-83.20	371.26	6.82	-76.38
CC(C)[C@@]1(C(=O)[O-])C[C@@H]1C(=O)NCCCC[NH+]1CCOCC1	REAL300004455333	0	50	0.0	-84.48	380.14	7.21	-77.27
CC1=CC=C(C(=O)[O-])C=C1C(=O)NCCCC[NH+]1CCOCC1	REAL300004455334	0	47	0.0	-68.03	364.92	7.17	-60.86
O=C([O-])C1=C(C(=O)NCCCC[NH+]2CCOCC2)C=CS1	REAL300004455335	0	41	0.0	-85.59	335.97	6.44	-79.15
CC1=C(C(=O)[O-])C=NC=C1C(=O)NCCCC[NH+]1CCOCC1	REAL300004455336	0	46	0.0	-77.63	354.56	5.24	-72.39
CC1=CC(C(=O)[O-])=CC=C1C(=O)NCCCC[NH+]1CCOCC1	REAL300004455337	0	47	0.0	-77.93	364.92	7.16	-70.77
O=C([O-])C1=CC=C(C(=O)NCCCC[NH+]2CCOCC2)C(Cl)=C1	REAL300004455338	0	44	0.0	-76.67	361.38	7.00	-69.67
O=C([O-])C1CC2(C1)CC(C(=O)NCCCC[NH+]1CCOCC1)C2	REAL300004455339	0	51	0.0	-79.75	389.83	7.33	-72.42
COC1=CC(C(=O)[O-])=NC(C(=O)NCCCC[NH+]2CCOCC2)=C1	REAL300004455340	0	47	0.0	-65.32	376.75	4.08	-61.24
CN1C(C(=O)[O-])=CC=C1C(=O)NCCCC[NH+]1CCOCC1	REAL300004455341	0	45	0.0	-78.35	351.52	5.69	-72.66
O=C([O-])CCC1=CC=C(C(=O)NCCCC[NH+]2CCOCC2)C=C1	REAL300004455342	0	50	0.0	-77.21	392.48	8.07	-69.14
CC1=NNC(C(=O)NCCCC[NH+]2CCOCC2)=C1C(=O)[O-]	REAL300004455343	0	44	0.0	-81.53	344.44	4.30	-77.23
O=C([O-])C1C(F)(F)C12CC(C(=O)NCCCC[NH+]1CCOCC1)C2	REAL300004455344	0	48	0.0	-76.88	382.98	6.98	-69.90
O=C([O-])C1=NC(C(=O)NCCCC[NH+]2CCOCC2)=CS1	REAL300004455345	0	40	0.0	-64.81	338.57	3.63	-61.18
CC1=C(C(=O)NCCCC[NH+]2CCOCC2)C=C(C(=O)[O-])S1	REAL300004455346	0	44	0.0	-68.78	358.16	6.32	-62.46
O=C([O-])C1=CC2=C(S1)SC(C(=O)NCCCC[NH+]1CCOCC1)=C2	REAL300004455347	0	44	0.0	-78.66	378.71	7.07	-71.59
COC1=CC(C(=O)[O-])=C(Cl)C(C(=O)NCCCC[NH+]2CCOCC2)=C1	REAL300004455348	0	48	0.0	-80.99	386.61	6.16	-74.83
CC1=C(C(=O)[O-])C=CC(F)=C1C(=O)NCCCC[NH+]1CCOCC1	REAL300004455349	0	47	0.0	-69.81	372.83	6.78	-63.03
O=C([O-])C1=C2C=C(C(=O)NCCCC[NH+]3CCOCC3)SC2=CC=C1	REAL300004455350	0	47	0.0	-87.11	384.07	7.77	-79.34
O=C([O-])C1=NC=CC=C1CCC(=O)NCCCC[NH+]1CCOCC1	REAL300004455351	0	49	0.0	-79.90	382.04	5.95	-73.95
O=C([O-])C12CC(C(=O)NCCCC[NH+]3CCOCC3)(C1)OC2	REAL300004455352	0	46	0.0	-72.31	359.22	4.04	-68.27
O=C(/C=C/C1=CC=C(C(=O)[O-])C=C1)NCCCC[NH+]1CCOCC1	REAL300004455353	0	48	0.0	-81.48	383.43	7.68	-73.80
O=C([O-])C1(C(=O)NCCCC[NH+]2CCOCC2)CC2(CCC2)C1	REAL300004455354	0	51	0.0	-61.39	379.33	7.28	-54.11
CN1N=CC(C(=O)[O-])=C1C(=O)NCCCC[NH+]1CCOCC1	REAL300004455355	0	44	0.0	-76.51	354.88	3.90	-72.61
O=C([O-])C1=CSC2=C1NC(C(=O)NCCCC[NH+]1CCOCC1)=C2	REAL300004455356	0	45	0.0	-69.88	374.07	5.49	-64.39
O=C([O-])C1=CC2=C(C=C(C(=O)NCCCC[NH+]3CCOCC3)N2)S1	REAL300004455357	0	45	0.0	-78.91	374.26	5.63	-73.28
O=C([O-])C1=COC2=C1NC(C(=O)NCCCC[NH+]1CCOCC1)=C2	REAL300004455358	0	45	0.0	-71.18	365.43	4.64	-66.54
CC1=C(C(=O)[O-])C=CC=C1C(=O)NCCCC[NH+]1CCOCC1	REAL300004455359	0	47	0.0	-84.67	359.06	7.03	-77.64
O=C([O-])C1=CC=C(C=CC(=O)NCCCC[NH+]2CCOCC2)C=N1	REAL300004455360	0	47	0.0	-83.02	379.20	5.90	-77.12
O=C([O-])C1=CSC(C(=O)NCCCC[NH+]2CCOCC2)=C1	REAL300004455361	0	41	0.0	-82.74	342.12	5.49	-77.25
O=C([O-])[C@H]1[C@@H]2CC[C@@H](O2)[C@H]1C(=O)NCCCC[NH+]1CCOCC1	REAL300004455362	0	49	0.0	-75.05	369.31	4.74	-70.31
O=C([O-])C1=CC=CC2=C(C(=O)NCCCC[NH+]3CCOCC3)C=CC=C12	REAL300004455363	0	50	0.0	-84.03	384.90	8.55	-75.48
CC(C)[C@]1(C(=O)NCCCC[NH+]2CCOCC2)C[C@H]1C(=O)[O-]	REAL300004455364	0	50	0.0	-62.14	375.74	6.79	-55.35
CC1=CC(C(=O)[O-])=CC=C1CC(=O)NCCCC[NH+]1CCOCC1	REAL300004455365	0	50	0.0	-89.19	390.28	7.63	-81.56
O=C([O-])C1=CSC(CC(=O)NCCCC[NH+]2CCOCC2)=C1	REAL300004455366	0	44	0.0	-85.46	365.12	6.31	-79.15
O=C([O-])C1=CC=C(CC(=O)NCCCC[NH+]2CCOCC2)C=C1F	REAL300004455367	0	47	0.0	-90.69	378.12	7.19	-83.50
O=C([O-])C1=C2CCCCC2=C(C(=O)NCCCC[NH+]2CCOCC2)S1	REAL300004455368	0	51	0.0	-72.32	397.91	8.02	-64.30
O=C([O-])C12CCC(C(=O)NCCCC[NH+]3CCOCC3)(CC1)CC2	REAL300004455369	0	54	0.0	-79.24	392.47	7.39	-71.85
CC1CCCC[N@@H+]1CCCCNC(=O)C1=CC=C(C(=O)[O-])C=C1	REAL300004455370	0	49	0.0	-73.26	374.31	9.40	-63.86
CC1CCCC[N@H+]1CCCCNC(=O)C1=CC=C(C(=O)[O-])C=C1	REAL300004455370	1	49	0.0	-73.79	367.55	9.09	-64.70
CC1CCCC[N@@H+]1CCCCNC(=O)C1=CC=CC(OCC(=O)[O-])=C1	REAL300004455371	0	53	0.0	-80.06	405.39	9.66	-70.40
CC1CCCC[N@H+]1CCCCNC(=O)C1=CC=CC(OCC(=O)[O-])=C1	REAL300004455371	1	53	0.0	-80.61	398.68	9.35	-71.26
CC1CCCC[N@@H+]1CCCCNC(=O)C1=CC=CC(C(=O)[O-])=C1	REAL300004455372	0	49	0.0	-83.12	374.33	9.38	-73.74
CC1CCCC[N@H+]1CCCCNC(=O)C1=CC=CC(C(=O)[O-])=C1	REAL300004455372	1	49	0.0	-83.69	367.56	9.07	-74.62
CC1CCCC[N@@H+]1CCCCNC(=O)C1=CC=C(C(=O)[O-])S1	REAL300004455373	0	46	0.0	-66.71	368.61	8.55	-58.16
CC1CCCC[N@H+]1CCCCNC(=O)C1=CC=C(C(=O)[O-])S1	REAL300004455373	1	46	0.0	-67.34	361.89	8.24	-59.10
CC1CCCC[N@@H+]1CCCCNC(=O)C1=CC=CC(C(=O)[O-])=N1	REAL300004455374	0	48	0.0	-62.69	372.43	7.66	-55.03
CC1CCCC[N@H+]1CCCCNC(=O)C1=CC=CC(C(=O)[O-])=N1	REAL300004455374	1	48	0.0	-63.30	365.67	7.35	-55.95
CC(SC1=CC=CC=C1C(=O)NCCCC[N@@H+]1CCCCC1C)C(=O)[O-]	REAL300004455375	0	56	0.0	-78.97	429.17	11.22	-67.75
CC(SC1=CC=CC=C1C(=O)NCCCC[N@H+]1CCCCC1C)C(=O)[O-]	REAL300004455375	1	56	0.0	-80.29	427.19	11.14	-69.15
CCOC1=CC(C(=O)NCCCC[N@@H+]2CCCCC2C)=CC=C1OCC(=O)[O-]	REAL300004455376	0	60	0.0	-78.95	449.63	10.02	-68.93
CCOC1=CC(C(=O)NCCCC[N@H+]2CCCCC2C)=CC=C1OCC(=O)[O-]	REAL300004455376	1	60	0.0	-78.34	456.39	10.34	-68.00
CC1CCCC[N@@H+]1CCCCNC(=O)CCC1=CC=C(C(=O)[O-])C=C1	REAL300004455377	0	55	0.0	-77.14	420.39	10.87	-66.27
CC1CCCC[N@H+]1CCCCNC(=O)CCC1=CC=C(C(=O)[O-])C=C1	REAL300004455377	1	55	0.0	-77.71	413.62	10.56	-67.15
CC1CCCC[N@@H+]1CCCCNC(=O)C1=CC=NC(C(=O)[O-])=C1	REAL300004455378	0	48	0.0	-85.18	370.41	7.62	-77.56
CC1CCCC[N@H+]1CCCCNC(=O)C1=CC=NC(C(=O)[O-])=C1	REAL300004455378	1	48	0.0	-85.73	363.64	7.31	-78.42
CC1CCCC[N@@H+]1CCCCNC(=O)C=CC1=CC=C(C(=O)[O-])C=C1	REAL300004455379	0	53	0.0	-76.76	408.84	10.58	-66.18
CC1CCCC[N@H+]1CCCCNC(=O)C=CC1=CC=C(C(=O)[O-])C=C1	REAL300004455379	1	53	0.0	-77.38	402.08	10.27	-67.11
CC1CCCC[N@@H+]1CCCCNC(=O)C1=CC(C(=O)[O-])=CC([N+](=O)[O-])=C1	REAL300004455380	0	51	0.0	-60.66	402.48	10.05	-50.61
CC1CCCC[N@H+]1CCCCNC(=O)C1=CC(C(=O)[O-])=CC([N+](=O)[O-])=C1	REAL300004455380	1	51	0.0	-73.84	395.76	9.73	-64.11
CC1CCCC[N@@H+]1CCCCNC(=O)C1=CC(C(=O)[O-])=CC([N+](=O)[O-])=C1	REAL300004455381	0	51	0.0	-60.66	402.48	10.05	-50.61
CC1CCCC[N@H+]1CCCCNC(=O)C1=CC(C(=O)[O-])=CC([N+](=O)[O-])=C1	REAL300004455381	1	51	0.0	-73.84	395.76	9.73	-64.11
CC1=C(C(=O)[O-])C=NN1C1=CC=C(C(=O)NCCCC[N@H+]2CCCCC2C)C=C1	REAL300004455382	0	59	0.0	-78.27	449.22	10.94	-67.33
CC1=C(C(=O)[O-])C=NN1C1=CC=C(C(=O)NCCCC[N@@H+]2CCCCC2C)C=C1	REAL300004455382	1	59	0.0	-78.88	442.51	10.62	-68.26
CC1CCCC[N@@H+]1CCCCNC(=O)C1=CC(C(=O)[O-])=NN1C1=CC=CC=C1	REAL300004455383	0	56	0.0	-88.16	431.93	10.98	-77.18
CC1CCCC[N@H+]1CCCCNC(=O)C1=CC(C(=O)[O-])=NN1C1=CC=CC=C1	REAL300004455383	1	56	0.0	-76.09	425.67	10.08	-66.01
CC1CCCC[N@@H+]1CCCCNC(=O)C1=CC=C(C(=O)[O-])O1	REAL300004455384	0	46	0.0	-62.74	360.75	7.78	-54.96
CC1CCCC[N@H+]1CCCCNC(=O)C1=CC=C(C(=O)[O-])O1	REAL300004455384	1	46	0.0	-63.28	353.99	7.47	-55.81
CC1CCCC[N@@H+]1CCCCNC(=O)CCC1=CC=CC=C1C(=O)[O-]	REAL300004455385	0	55	0.0	-71.50	411.78	10.61	-60.89
CC1CCCC[N@H+]1CCCCNC(=O)CCC1=CC=CC=C1C(=O)[O-]	REAL300004455385	1	55	0.0	-71.26	404.71	10.29	-60.97
CC1=CC(C(=O)NCCCC[N@H+]2CCCCC2C)=CC(C)=C1OCC(=O)[O-]	REAL300004455386	0	59	0.0	-75.21	449.40	11.21	-64.00
CC1=CC(C(=O)NCCCC[N@@H+]2CCCCC2C)=CC(C)=C1OCC(=O)[O-]	REAL300004455386	1	59	0.0	-75.83	442.69	10.89	-64.94
CC1CCCC[N@@H+]1CCCCNC(=O)CC1=CC=CC(C(=O)[O-])=C1	REAL300004455387	0	52	0.0	-82.15	392.23	9.74	-72.41
CC1CCCC[N@H+]1CCCCNC(=O)CC1=CC=CC(C(=O)[O-])=C1	REAL300004455387	1	52	0.0	-82.08	392.27	9.74	-72.34
CC1CCCC[N@@H+]1CCCCNC(=O)C1CCCC(C(=O)[O-])C1	REAL300004455388	0	55	0.0	-81.01	393.38	9.45	-71.56
CC1CCCC[N@H+]1CCCCNC(=O)C1CCCC(C(=O)[O-])C1	REAL300004455388	1	55	0.0	-80.35	393.20	9.30	-71.05
CC1CCCC[N@@H+]1CCCCNC(=O)C1=CC=C(C(=O)[O-])N=C1	REAL300004455389	0	48	0.0	-73.23	370.19	7.60	-65.63
CC1CCCC[N@H+]1CCCCNC(=O)C1=CC=C(C(=O)[O-])N=C1	REAL300004455389	1	48	0.0	-73.79	363.44	7.29	-66.50
CC1CCCC[N@@H+]1CCCCNC(=O)C1=CC=C(C(=O)[O-])C=N1	REAL300004455390	0	48	0.0	-64.81	364.97	7.34	-57.47
CC1CCCC[N@H+]1CCCCNC(=O)C1=CC=C(C(=O)[O-])C=N1	REAL300004455390	1	48	0.0	-64.80	365.00	7.34	-57.46
CC1CCCC[N@@H+]1CCCCNC(=O)CC(C)(C)CC(=O)[O-]	REAL300004455391	0	54	0.0	-71.83	383.47	8.81	-63.02
CC1CCCC[N@H+]1CCCCNC(=O)CC(C)(C)CC(=O)[O-]	REAL300004455391	1	54	0.0	-72.40	376.75	8.50	-63.90
CC1CCCC[N@@H+]1CCCCNC(=O)C1=CC=C(C(=O)[O-])C=C1F	REAL300004455392	0	49	0.0	-73.46	378.84	9.47	-63.99
CC1CCCC[N@H+]1CCCCNC(=O)C1=CC=C(C(=O)[O-])C=C1F	REAL300004455392	1	49	0.0	-74.04	372.08	9.15	-64.89
CC1CCCC[N@@H+]1CCCCNC(=O)C1=CN=C(C(=O)[O-])C=N1	REAL300004455393	0	47	0.0	-66.53	367.30	5.79	-60.74
CC1CCCC[N@H+]1CCCCNC(=O)C1=CN=C(C(=O)[O-])C=N1	REAL300004455393	1	47	0.0	-67.15	360.58	5.48	-61.67
CC1CCCC[N@@H+]1CCCCNC(=O)[C@H]1CC[C@H](C(=O)[O-])CC1	REAL300004455394	0	55	0.0	-72.77	400.45	9.63	-63.14
CC1CCCC[N@H+]1CCCCNC(=O)[C@H]1CC[C@H](C(=O)[O-])CC1	REAL300004455394	1	55	0.0	-73.11	393.69	9.32	-63.79
CC1CCCC[N@@H+]1CCCCNC(=O)C1CCC(C(=O)[O-])CC1	REAL300004455395	0	55	0.0	-72.77	400.43	9.63	-63.14
CC1CCCC[N@H+]1CCCCNC(=O)C1CCC(C(=O)[O-])CC1	REAL300004455395	1	55	0.0	-76.72	385.87	9.14	-67.58
CC1CCCC[N@@H+]1CCCCNC(=O)CC1=CC=C(C(=O)[O-])C=C1	REAL300004455396	0	52	0.0	-83.29	398.98	10.07	-73.22
CC1CCCC[N@H+]1CCCCNC(=O)CC1=CC=C(C(=O)[O-])C=C1	REAL300004455396	1	52	0.0	-83.86	392.22	9.75	-74.11
CC1CCCC[N@@H+]1CCCCNC(=O)CN1C=C(C(=O)[O-])N=N1	REAL300004455397	0	48	0.0	-85.85	369.39	5.73	-80.12
CC1CCCC[N@H+]1CCCCNC(=O)CN1C=C(C(=O)[O-])N=N1	REAL300004455397	1	48	0.0	-85.80	369.40	5.73	-80.07
CC1=NC(C(=O)NCCCC[N@H+]2CCCCC2C)=CC=C1C(=O)[O-]	REAL300004455398	0	51	0.0	-64.91	381.23	7.87	-57.04
CC1=NC(C(=O)NCCCC[N@@H+]2CCCCC2C)=CC=C1C(=O)[O-]	REAL300004455398	1	51	0.0	-64.86	381.26	7.86	-57.00
CC1CCCC[N@@H+]1CCCCNC(=O)C1=CC(Br)=CC(C(=O)[O-])=C1	REAL300004455399	0	49	0.0	-75.78	395.60	9.98	-65.80
CC1CCCC[N@H+]1CCCCNC(=O)C1=CC(Br)=CC(C(=O)[O-])=C1	REAL300004455399	1	49	0.0	-76.39	388.88	9.67	-66.72
CC1CCCC[N@@H+]1CCCCNC(=O)C1=CC=C(C(=O)[O-])C=C1	REAL300004455400	0	49	0.0	-73.26	374.31	9.40	-63.86
CC1CCCC[N@H+]1CCCCNC(=O)C1=CC=C(C(=O)[O-])C=C1	REAL300004455400	1	49	0.0	-73.79	367.55	9.09	-64.70
CC1CCCC[N@@H+]1CCCCNC(=O)[C@H]1CC[C@@H](C(=O)[O-])C1	REAL300004455401	0	52	0.0	-78.04	381.52	8.91	-69.13
CC1CCCC[N@H+]1CCCCNC(=O)[C@H]1CC[C@@H](C(=O)[O-])C1	REAL300004455401	1	52	0.0	-78.26	375.22	8.62	-69.64
CC1CCCC[N@@H+]1CCCCNC(=O)C1=CC=CC(CC(=O)[O-])=C1	REAL300004455402	0	52	0.0	-77.00	396.50	10.15	-66.85
CC1CCCC[N@H+]1CCCCNC(=O)C1=CC=CC(CC(=O)[O-])=C1	REAL300004455402	1	52	0.0	-77.52	389.78	9.84	-67.68
CC1CCCC[N@@H+]1CCCCNC(=O)C1=CC=CC=C1C1=CC=CC=C1C(=O)[O-]	REAL300004455403	0	59	0.0	-74.26	440.36	12.76	-61.50
CC1CCCC[N@H+]1CCCCNC(=O)C1=CC=CC=C1C1=CC=CC=C1C(=O)[O-]	REAL300004455403	1	59	0.0	-73.91	440.37	12.76	-61.15
CC1CCCC[N@@H+]1CCCCNC(=O)C1=C(CC(=O)[O-])OC=C1	REAL300004455404	0	49	0.0	-76.56	376.77	8.30	-68.26
CC1CCCC[N@H+]1CCCCNC(=O)C1=C(CC(=O)[O-])OC=C1	REAL300004455404	1	49	0.0	-76.38	376.78	8.30	-68.08
CC1=COC(CC(=O)[O-])=C1C(=O)NCCCC[N@H+]1CCCCC1C	REAL300004455405	0	52	0.0	-60.32	403.62	8.93	-51.39
CC1=COC(CC(=O)[O-])=C1C(=O)NCCCC[N@@H+]1CCCCC1C	REAL300004455405	1	52	0.0	-60.92	396.86	8.61	-52.31
CC1CCCC[N@@H+]1CCCCNC(=O)C1=CC(C(=O)[O-])=CC=N1	REAL300004455406	0	48	0.0	-71.87	371.91	7.68	-64.19
CC1CCCC[N@H+]1CCCCNC(=O)C1=CC(C(=O)[O-])=CC=N1	REAL300004455406	1	48	0.0	-72.43	365.19	7.36	-65.07
CC1CCCC[N@@H+]1CCCCNC(=O)C12CC(C(=O)[O-])(C1)C2	REAL300004455407	0	50	0.0	-71.43	377.75	8.95	-62.48
CC1CCCC[N@H+]1CCCCNC(=O)C12CC(C(=O)[O-])(C1)C2	REAL300004455407	1	50	0.0	-71.23	377.74	8.94	-62.29
CC1CCCC[N@@H+]1CCCCNC(=O)CC1CCC(C(=O)[O-])CC1	REAL300004455408	0	58	0.0	-71.74	405.21	9.81	-61.93
CC1CCCC[N@H+]1CCCCNC(=O)CC1CCC(C(=O)[O-])CC1	REAL300004455408	1	58	0.0	-69.13	404.05	9.74	-59.39
CC1CCCC[N@@H+]1CCCCNC(=O)C12CCC(C(=O)[O-])(CC1)C2	REAL300004455409	0	56	0.0	-80.93	401.32	9.45	-71.48
CC1CCCC[N@H+]1CCCCNC(=O)C12CCC(C(=O)[O-])(CC1)C2	REAL300004455409	1	56	0.0	-80.97	401.50	9.45	-71.52
CC1CCCC[N@@H+]1CCCCNC(=O)C12CCC(C(=O)[O-])(CC1)CC2	REAL300004455410	0	59	0.0	-74.48	417.88	10.27	-64.21
CC1CCCC[N@H+]1CCCCNC(=O)C12CCC(C(=O)[O-])(CC1)CC2	REAL300004455410	1	59	0.0	-75.01	411.16	9.98	-65.03
CC1CCCC[N@@H+]1CCCCNC(=O)CC(C)(C)CC(=O)[O-]	REAL300004455411	0	54	0.0	-71.83	383.47	8.81	-63.02
CC1CCCC[N@H+]1CCCCNC(=O)CC(C)(C)CC(=O)[O-]	REAL300004455411	1	54	0.0	-72.40	376.75	8.50	-63.90
CC1CCCC[N@@H+]1CCCCNC(=O)C1=CC=NC2=C(C(=O)[O-])C=NN21	REAL300004455412	0	51	0.0	-75.25	396.18	8.69	-66.56
CC1CCCC[N@H+]1CCCCNC(=O)C1=CC=NC2=C(C(=O)[O-])C=NN21	REAL300004455412	1	51	0.0	-75.89	389.42	8.37	-67.52
CC1CCCC[N@@H+]1CCCCNC(=O)C1=C(CC(=O)[O-])C2=CC=CC=C2N1	REAL300004455413	0	56	0.0	-81.51	426.46	10.09	-71.42
CC1CCCC[N@H+]1CCCCNC(=O)C1=C(CC(=O)[O-])C2=CC=CC=C2N1	REAL300004455413	1	56	0.0	-82.31	419.71	9.78	-72.53
CC1CCCC[N@@H+]1CCCCNC(=O)C1=NOC(C(=O)[O-])=C1	REAL300004455414	0	45	0.0	-62.60	355.18	6.95	-55.65
CC1CCCC[N@H+]1CCCCNC(=O)C1=NOC(C(=O)[O-])=C1	REAL300004455414	1	45	0.0	-63.21	348.47	6.65	-56.56
CC1CCCC[N@@H+]1CCCCNC(=O)C1(C(=O)[O-])CCCC1	REAL300004455415	0	52	0.0	-59.63	378.53	9.04	-50.59
CC1CCCC[N@H+]1CCCCNC(=O)C1(C(=O)[O-])CCCC1	REAL300004455415	1	52	0.0	-59.93	378.51	9.04	-50.89
CC1CCCC[N@@H+]1CCCCNC(=O)CC1CCCC2=CC=C(C(=O)[O-])C=C21	REAL300004455416	0	62	0.0	-72.76	453.22	12.28	-60.48
CC1CCCC[N@H+]1CCCCNC(=O)CC1CCCC2=CC=C(C(=O)[O-])C=C21	REAL300004455416	1	62	0.0	-72.80	453.28	12.28	-60.52
CC1=C(C(=O)NCCCC[N@H+]2CCCCC2C)C=C(C(=O)[O-])O1	REAL300004455417	0	49	0.0	-66.86	379.05	8.55	-58.31
CC1=C(C(=O)NCCCC[N@@H+]2CCCCC2C)C=C(C(=O)[O-])O1	REAL300004455417	1	49	0.0	-67.41	370.69	8.22	-59.19
CC1=C(C(=O)[O-])OC(C(=O)NCCCC[N@H+]2CCCCC2C)=C1	REAL300004455418	0	49	0.0	-63.70	371.91	8.05	-55.65
CC1=C(C(=O)[O-])OC(C(=O)NCCCC[N@@H+]2CCCCC2C)=C1	REAL300004455418	1	49	0.0	-63.67	371.94	8.05	-55.62
CC1CCCC[N@@H+]1CCCCNC(=O)CN1C=C(C(=O)[O-])C=N1	REAL300004455419	0	49	0.0	-81.56	381.03	7.53	-74.03
CC1CCCC[N@H+]1CCCCNC(=O)CN1C=C(C(=O)[O-])C=N1	REAL300004455419	1	49	0.0	-82.11	374.32	7.22	-74.89
CC1CCCC[N@@H+]1CCCCNC(=O)C1=CC=C(C=CC(=O)[O-])O1	REAL300004455420	0	50	0.0	-66.61	387.11	8.66	-57.95
CC1CCCC[N@H+]1CCCCNC(=O)C1=CC=C(C=CC(=O)[O-])O1	REAL300004455420	1	50	0.0	-66.62	387.15	8.66	-57.96
CC1CCCC[N@@H+]1CCCCNC(=O)C1(C(=O)[O-])CC2(CCC2)C1	REAL300004455421	0	56	0.0	-56.86	405.20	10.10	-46.76
CC1CCCC[N@H+]1CCCCNC(=O)C1(C(=O)[O-])CC2(CCC2)C1	REAL300004455421	1	56	0.0	-57.43	405.44	10.09	-47.34
CC1CCCC[N@@H+]1CCCCNC(=O)C1=CC=C(OCC(=O)[O-])C=C1	REAL300004455422	0	53	0.0	-73.00	405.32	9.66	-63.34
CC1CCCC[N@H+]1CCCCNC(=O)C1=CC=C(OCC(=O)[O-])C=C1	REAL300004455422	1	53	0.0	-73.57	398.56	9.35	-64.22
CC1CCCC[N@@H+]1CCCCNC(=O)C1CC(C(=O)[O-])=NN1C1=CC=CC=C1	REAL300004455423	0	58	0.0	-81.81	442.65	9.96	-71.85
CC1CCCC[N@H+]1CCCCNC(=O)C1CC(C(=O)[O-])=NN1C1=CC=CC=C1	REAL300004455423	1	58	0.0	-81.53	442.68	9.96	-71.57
CC1CCCC[N@@H+]1CCCCNC(=O)CCSCC(=O)[O-]	REAL300004455424	0	49	0.0	-70.61	384.14	8.58	-62.03
CC1CCCC[N@H+]1CCCCNC(=O)CCSCC(=O)[O-]	REAL300004455424	1	49	0.0	-71.18	377.43	8.27	-62.91
CC1CCCC[N@@H+]1CCCCNC(=O)C1=CC=C(C(=O)[O-])C=N1	REAL300004455425	0	48	0.0	-64.81	364.97	7.34	-57.47
CC1CCCC[N@H+]1CCCCNC(=O)C1=CC=C(C(=O)[O-])C=N1	REAL300004455425	1	48	0.0	-64.80	365.00	7.34	-57.46
CC1CCCC[N@@H+]1CCCCNC(=O)C1=CC(C(=O)[O-])=NN1C	REAL300004455426	0	49	0.0	-71.73	376.55	7.05	-64.68
CC1CCCC[N@H+]1CCCCNC(=O)C1=CC(C(=O)[O-])=NN1C	REAL300004455426	1	49	0.0	-72.32	370.00	6.73	-65.59
C[C@@H]1C[C@H](C(=O)NCCCC[N@@H+]2CCCCC2C)O[C@H]1C(=O)[O-]	REAL300004455427	0	53	0.0	-79.32	396.67	8.90	-70.42
C[C@@H]1C[C@H](C(=O)NCCCC[N@H+]2CCCCC2C)O[C@H]1C(=O)[O-]	REAL300004455427	1	53	0.0	-79.52	396.59	8.89	-70.63
CC1CCCC[N@@H+]1CCCCNC(=O)C(C)(C)CCC(=O)[O-]	REAL300004455428	0	54	0.0	-77.44	392.28	8.94	-68.50
CC1CCCC[N@H+]1CCCCNC(=O)C(C)(C)CCC(=O)[O-]	REAL300004455428	1	54	0.0	-78.00	385.53	8.64	-69.36
CC1CCCC[N@@H+]1CCCCNC(=O)C1=CC=C(CC(=O)[O-])C=C1	REAL300004455429	0	52	0.0	-70.76	396.49	10.16	-60.60
CC1CCCC[N@H+]1CCCCNC(=O)C1=CC=C(CC(=O)[O-])C=C1	REAL300004455429	1	52	0.0	-71.33	389.74	9.85	-61.48
CC1CCCC[N@@H+]1CCCCNC(=O)C1=CC=C(C=CC(=O)[O-])C=C1	REAL300004455430	0	53	0.0	-74.54	406.39	10.68	-63.86
CC1CCCC[N@H+]1CCCCNC(=O)C1=CC=C(C=CC(=O)[O-])C=C1	REAL300004455430	1	53	0.0	-75.04	399.63	10.36	-64.68
CC1CCCC[N@@H+]1CCCCNC(=O)C=CC1=CC(C(=O)[O-])=CO1	REAL300004455431	0	50	0.0	-73.46	393.39	8.83	-64.63
CC1CCCC[N@H+]1CCCCNC(=O)C=CC1=CC(C(=O)[O-])=CO1	REAL300004455431	1	50	0.0	-74.10	386.63	8.51	-65.59
CC1CCCC[N@@H+]1CCCCNC(=O)C1=CC=CC=C1CCC(=O)[O-]	REAL300004455432	0	55	0.0	-79.25	409.68	10.92	-68.33
CC1CCCC[N@H+]1CCCCNC(=O)C1=CC=CC=C1CCC(=O)[O-]	REAL300004455432	1	55	0.0	-79.41	402.23	10.56	-68.85
CC1CCCC[N@@H+]1CCCCNC(=O)COCC1=C(C(=O)[O-])N=CO1	REAL300004455433	0	52	0.0	-83.37	407.11	5.13	-78.24
CC1CCCC[N@H+]1CCCCNC(=O)COCC1=C(C(=O)[O-])N=CO1	REAL300004455433	1	52	0.0	-83.84	400.34	4.82	-79.02
CC1CCCC[N@@H+]1CCCCNC(=O)C=CC1=CC=C(C(=O)[O-])O1	REAL300004455434	0	50	0.0	-69.97	394.92	9.20	-60.77
CC1CCCC[N@H+]1CCCCNC(=O)C=CC1=CC=C(C(=O)[O-])O1	REAL300004455434	1	50	0.0	-70.54	388.20	8.89	-61.65
CC1CCCC[N@@H+]1CCCCNC(=O)[C@H]1CC[C@@H](C(=O)[O-])C1	REAL300004455435	0	52	0.0	-78.04	381.52	8.91	-69.13
CC1CCCC[N@H+]1CCCCNC(=O)[C@H]1CC[C@@H](C(=O)[O-])C1	REAL300004455435	1	52	0.0	-78.26	375.22	8.62	-69.64
CC1=CC=C(C(=O)NCCCC[N@H+]2CCCCC2C)C=C1C(=O)[O-]	REAL300004455436	0	52	0.0	-84.24	394.35	10.01	-74.23
CC1=CC=C(C(=O)NCCCC[N@@H+]2CCCCC2C)C=C1C(=O)[O-]	REAL300004455436	1	52	0.0	-84.17	394.35	10.01	-74.16
CC1CCCC[N@@H+]1CCCCNC(=O)C1=CN=CC(C(=O)[O-])=C1	REAL300004455437	0	48	0.0	-75.16	369.47	7.59	-67.57
CC1CCCC[N@H+]1CCCCNC(=O)C1=CN=CC(C(=O)[O-])=C1	REAL300004455437	1	48	0.0	-75.73	362.76	7.29	-68.44
CC1=NC=C(C(=O)[O-])C=C1C(=O)NCCCC[N@H+]1CCCCC1C	REAL300004455438	0	51	0.0	-61.32	385.74	8.25	-53.07
CC1=NC=C(C(=O)[O-])C=C1C(=O)NCCCC[N@@H+]1CCCCC1C	REAL300004455438	1	51	0.0	-61.31	385.76	8.25	-53.06
CC1CCCC[N@@H+]1CCCCNC(=O)CN1C=CC(C(=O)[O-])=N1	REAL300004455439	0	49	0.0	-91.98	380.41	7.55	-84.43
CC1CCCC[N@H+]1CCCCNC(=O)CN1C=CC(C(=O)[O-])=N1	REAL300004455439	1	49	0.0	-92.59	373.69	7.24	-85.35
CC1CCCC[N@@H+]1CCCCNC(=O)CCCN1C=CC(C(=O)[O-])=N1	REAL300004455440	0	55	0.0	-91.89	424.00	8.92	-82.97
CC1CCCC[N@H+]1CCCCNC(=O)CCCN1C=CC(C(=O)[O-])=N1	REAL300004455440	1	55	0.0	-92.46	417.24	8.61	-83.85
CC1CCCC[N@@H+]1CCCCNC(=O)[C@H]1CC[C@@H](CCC(=O)[O-])O1	REAL300004455441	0	56	0.0	-81.51	411.42	9.03	-72.48
CC1CCCC[N@H+]1CCCCNC(=O)[C@H]1CC[C@@H](CCC(=O)[O-])O1	REAL300004455441	1	56	0.0	-81.67	411.14	8.99	-72.68
CC1CCCC[N@@H+]1CCCCNC(=O)CC[C@@H]1C[C@H](C(=O)[O-])CO1	REAL300004455442	0	56	0.0	-72.31	416.48	8.20	-64.11
CC1CCCC[N@H+]1CCCCNC(=O)CC[C@@H]1C[C@H](C(=O)[O-])CO1	REAL300004455442	1	56	0.0	-72.83	409.76	7.89	-64.94
CC1=C(C(=O)NCCCC[N@H+]2CCCCC2C)OC(C(=O)[O-])=C1	REAL300004455443	0	49	0.0	-63.06	378.55	8.47	-54.59
CC1=C(C(=O)NCCCC[N@@H+]2CCCCC2C)OC(C(=O)[O-])=C1	REAL300004455443	1	49	0.0	-63.63	371.83	8.15	-55.48
CC1CCCC[N@@H+]1CCCCNC(=O)[C@@H]1C2C=CC(CC2)[C@@H]1C(=O)[O-]	REAL300004455444	0	57	0.0	-62.64	405.88	10.47	-52.17
CC1CCCC[N@H+]1CCCCNC(=O)[C@@H]1C2C=CC(CC2)[C@@H]1C(=O)[O-]	REAL300004455444	1	57	0.0	-53.70	398.23	10.74	-42.96
CC1CCCC[N@@H+]1CCCCNC(=O)[C@H]1CCCC[C@H]1C(=O)[O-]	REAL300004455445	0	55	0.0	-77.50	383.56	9.61	-67.89
CC1CCCC[N@H+]1CCCCNC(=O)[C@H]1CCCC[C@H]1C(=O)[O-]	REAL300004455445	1	55	0.0	-75.88	380.93	9.84	-66.04
CC1CCCC[N@@H+]1CCCCNC(=O)CN1CCCC(C(=O)[O-])C1	REAL300004455446	1	57	0.0	-71.25	414.26	7.44	-63.81
CC1CCCC[N@H+]1CCCCNC(=O)CN1CCCC(C(=O)[O-])C1	REAL300004455446	1	57	0.0	-72.05	407.45	7.14	-64.91
CC1CCCC[N@@H+]1CCCCNC(=O)C1(C(=O)[O-])CC1C1=CC=CC=C1	REAL300004455447	0	56	0.0	-54.39	414.24	11.22	-43.17
CC1CCCC[N@H+]1CCCCNC(=O)C1(C(=O)[O-])CC1C1=CC=CC=C1	REAL300004455447	1	56	0.0	-57.59	408.19	11.18	-46.41
CC1CCCC[N@@H+]1CCCCNC(=O)C1=C(CC(=O)[O-])C2=CC=CC=C2N1	REAL300004455448	0	56	0.0	-81.51	426.46	10.09	-71.42
CC1CCCC[N@H+]1CCCCNC(=O)C1=C(CC(=O)[O-])C2=CC=CC=C2N1	REAL300004455448	1	56	0.0	-82.31	419.71	9.78	-72.53
CC1CCCC[N@@H+]1CCCCNC(=O)CN1C=C(C(=O)[O-])C2=CC=CC=C21	REAL300004455449	0	56	0.0	-91.74	432.34	11.51	-80.23
CC1CCCC[N@H+]1CCCCNC(=O)CN1C=C(C(=O)[O-])C2=CC=CC=C21	REAL300004455449	1	56	0.0	-91.77	432.33	11.51	-80.26
CC1CCCC[N@@H+]1CCCCNC(=O)C1CC2(CC2C(=O)[O-])C1	REAL300004455450	0	53	0.0	-71.51	397.10	9.74	-61.77
CC1CCCC[N@H+]1CCCCNC(=O)C1CC2(CC2C(=O)[O-])C1	REAL300004455450	1	53	0.0	-67.10	389.99	9.42	-57.68
CC(C)[C@@]1(C(=O)[O-])C[C@@H]1C(=O)NCCCC[N@@H+]1CCCCC1C	REAL300004455451	0	55	0.0	-81.50	397.27	10.26	-71.24
CC(C)[C@@]1(C(=O)[O-])C[C@@H]1C(=O)NCCCC[N@H+]1CCCCC1C	REAL300004455451	1	55	0.0	-74.59	407.57	10.44	-64.15
CC1=CC=C(C(=O)[O-])C=C1C(=O)NCCCC[N@H+]1CCCCC1C	REAL300004455452	0	52	0.0	-63.43	390.34	10.06	-53.37
CC1=CC=C(C(=O)[O-])C=C1C(=O)NCCCC[N@@H+]1CCCCC1C	REAL300004455452	1	52	0.0	-63.42	390.34	10.06	-53.36
CC1CCCC[N@@H+]1CCCCNC(=O)C1CC(C)(C(=O)[O-])C1	REAL300004455453	0	52	0.0	-77.54	378.97	8.52	-69.02
CC1CCCC[N@H+]1CCCCNC(=O)C1CC(C)(C(=O)[O-])C1	REAL300004455453	1	52	0.0	-67.62	378.93	8.55	-59.07
CC1CCCC[N@@H+]1CCCCNC(=O)C1=C(C(=O)[O-])SC=C1	REAL300004455454	0	46	0.0	-81.47	362.10	9.32	-72.15
CC1CCCC[N@H+]1CCCCNC(=O)C1=C(C(=O)[O-])SC=C1	REAL300004455454	1	46	0.0	-81.79	355.00	9.01	-72.78
CC1CCCC[N@@H+]1CCCCNC(=O)C1=CC(C(=O)[O-])=NN1	REAL300004455455	0	46	0.0	-77.56	358.18	5.81	-71.75
CC1CCCC[N@H+]1CCCCNC(=O)C1=CC(C(=O)[O-])=NN1	REAL300004455455	1	46	0.0	-78.11	351.42	5.49	-72.62
CC1=C(C(=O)[O-])C=NC=C1C(=O)NCCCC[N@H+]1CCCCC1C	REAL300004455456	0	51	0.0	-72.87	379.98	8.15	-64.72
CC1=C(C(=O)[O-])C=NC=C1C(=O)NCCCC[N@@H+]1CCCCC1C	REAL300004455456	1	51	0.0	-73.41	373.24	7.84	-65.57
CC1=CC(C(=O)[O-])=CC=C1C(=O)NCCCC[N@H+]1CCCCC1C	REAL300004455457	0	52	0.0	-73.18	390.32	10.06	-63.12
CC1=CC(C(=O)[O-])=CC=C1C(=O)NCCCC[N@@H+]1CCCCC1C	REAL300004455457	1	52	0.0	-73.17	390.34	10.06	-63.11
CC1CCCC[N@@H+]1CCCCNC(=O)C1=CC=C(C(=O)[O-])C=C1Cl	REAL300004455458	0	49	0.0	-71.96	386.80	9.89	-62.07
CC1CCCC[N@H+]1CCCCNC(=O)C1=CC=C(C(=O)[O-])C=C1Cl	REAL300004455458	1	49	0.0	-72.56	380.04	9.58	-62.98
CC1CCCC[N@@H+]1CCCCNC(=O)C1CC2(CC(C(=O)[O-])C2)C1	REAL300004455459	0	56	0.0	-73.65	414.98	10.24	-63.41
CC1CCCC[N@H+]1CCCCNC(=O)C1CC2(CC(C(=O)[O-])C2)C1	REAL300004455459	1	56	0.0	-73.58	414.94	10.25	-63.33
COC1=CC(C(=O)[O-])=NC(C(=O)NCCCC[N@@H+]2CCCCC2C)=C1	REAL300004455460	0	52	0.0	-61.37	395.41	6.67	-54.70
COC1=CC(C(=O)[O-])=NC(C(=O)NCCCC[N@H+]2CCCCC2C)=C1	REAL300004455460	1	52	0.0	-60.73	402.16	6.98	-53.75
CC1CCCC[N@@H+]1CCCCNC(=O)C1=CC=C(C(=O)[O-])N1C	REAL300004455461	0	50	0.0	-73.64	376.93	8.60	-65.04
CC1CCCC[N@H+]1CCCCNC(=O)C1=CC=C(C(=O)[O-])N1C	REAL300004455461	1	50	0.0	-74.18	370.21	8.29	-65.89
CC1CCCC[N@@H+]1CCCCNC(=O)C1(C(=O)[O-])CC=CC1	REAL300004455462	0	50	0.0	-59.57	370.78	8.92	-50.65
CC1CCCC[N@H+]1CCCCNC(=O)C1(C(=O)[O-])CC=CC1	REAL300004455462	1	50	0.0	-59.86	370.78	8.92	-50.94
CC1CCCC[N@@H+]1CCCCNC(=O)C1=CC=C(CCC(=O)[O-])C=C1	REAL300004455463	0	55	0.0	-72.40	417.90	10.96	-61.44
CC1CCCC[N@H+]1CCCCNC(=O)C1=CC=C(CCC(=O)[O-])C=C1	REAL300004455463	1	55	0.0	-73.02	411.14	10.65	-62.37
CC1=NNC(C(=O)NCCCC[N@H+]2CCCCC2C)=C1C(=O)[O-]	REAL300004455464	0	49	0.0	-76.80	369.86	7.20	-69.60
CC1=NNC(C(=O)NCCCC[N@@H+]2CCCCC2C)=C1C(=O)[O-]	REAL300004455464	1	49	0.0	-77.33	363.11	6.89	-70.44
CC1CCCC[N@@H+]1CCCCNC(=O)CC1(CC(=O)[O-])CC1	REAL300004455465	0	52	0.0	-65.47	388.28	9.12	-56.35
CC1CCCC[N@H+]1CCCCNC(=O)CC1(CC(=O)[O-])CC1	REAL300004455465	1	52	0.0	-67.01	381.28	8.79	-58.22
CC1CCCC[N@@H+]1CCCCNC(=O)C1CC2(C1)C(C(=O)[O-])C2(F)F	REAL300004455466	0	53	0.0	-68.59	407.95	9.85	-58.74
CC1CCCC[N@H+]1CCCCNC(=O)C1CC2(C1)C(C(=O)[O-])C2(F)F	REAL300004455466	1	53	0.0	-69.05	401.23	9.53	-59.52
CC1CCCC[N@@H+]1CCCCNC(=O)C1=CSC(C(=O)[O-])=N1	REAL300004455467	0	45	0.0	-60.18	363.98	6.53	-53.65
CC1CCCC[N@H+]1CCCCNC(=O)C1=CSC(C(=O)[O-])=N1	REAL300004455467	1	45	0.0	-60.71	357.27	6.22	-54.49
CC1=C(C(=O)NCCCC[N@H+]2CCCCC2C)C=C(C(=O)[O-])S1	REAL300004455468	0	49	0.0	-64.17	383.57	9.22	-54.95
CC1=C(C(=O)NCCCC[N@@H+]2CCCCC2C)C=C(C(=O)[O-])S1	REAL300004455468	1	49	0.0	-64.69	376.82	8.91	-55.78
CC1CCCC[N@@H+]1CCCCNC(=O)C1=CC2=C(SC(C(=O)[O-])=C2)S1	REAL300004455469	0	49	0.0	-73.84	404.12	9.96	-63.88
CC1CCCC[N@H+]1CCCCNC(=O)C1=CC2=C(SC(C(=O)[O-])=C2)S1	REAL300004455469	1	49	0.0	-74.47	397.37	9.65	-64.82
COC1=CC(C(=O)[O-])=C(Cl)C(C(=O)NCCCC[N@@H+]2CCCCC2C)=C1	REAL300004455470	0	53	0.0	-76.74	405.31	8.76	-67.98
COC1=CC(C(=O)[O-])=C(Cl)C(C(=O)NCCCC[N@H+]2CCCCC2C)=C1	REAL300004455470	1	53	0.0	-76.78	405.27	8.75	-68.03
CC1=C(C(=O)[O-])C=CC(F)=C1C(=O)NCCCC[N@H+]1CCCCC1C	REAL300004455471	0	52	0.0	-67.16	402.36	9.79	-57.37
CC1=C(C(=O)[O-])C=CC(F)=C1C(=O)NCCCC[N@@H+]1CCCCC1C	REAL300004455471	1	52	0.0	-67.77	395.57	9.49	-58.28
CC1CCCC[N@@H+]1CCCCNC(=O)C1=CC2=C(C(=O)[O-])C=CC=C2S1	REAL300004455472	0	52	0.0	-82.46	409.49	10.66	-71.80
CC1CCCC[N@H+]1CCCCNC(=O)C1=CC2=C(C(=O)[O-])C=CC=C2S1	REAL300004455472	1	52	0.0	-82.43	409.48	10.66	-71.77
CC1CCCC[N@@H+]1CCCCNC(=O)CCC1=CC=CN=C1C(=O)[O-]	REAL300004455473	0	54	0.0	-76.12	407.91	8.84	-67.28
CC1CCCC[N@H+]1CCCCNC(=O)CCC1=CC=CN=C1C(=O)[O-]	REAL300004455473	1	54	0.0	-76.71	401.15	8.54	-68.17
CC1CCCC[N@@H+]1CCCCNC(=O)C12CC(C(=O)[O-])(C1)CO2	REAL300004455474	0	51	0.0	-67.28	384.38	6.94	-60.34
CC1CCCC[N@H+]1CCCCNC(=O)C12CC(C(=O)[O-])(C1)CO2	REAL300004455474	1	51	0.0	-67.82	377.63	6.63	-61.19
CC1CCCC[N@@H+]1CCCCNC(=O)/C=C/C1=CC=C(C(=O)[O-])C=C1	REAL300004455475	0	53	0.0	-76.75	408.84	10.58	-66.17
CC1CCCC[N@H+]1CCCCNC(=O)/C=C/C1=CC=C(C(=O)[O-])C=C1	REAL300004455475	1	53	0.0	-77.35	402.08	10.27	-67.08
CC1CCCC[N@@H+]1CCCCNC(=O)C1(C(=O)[O-])CC2(CCC2)C1	REAL300004455476	0	56	0.0	-56.86	405.20	10.10	-46.76
CC1CCCC[N@H+]1CCCCNC(=O)C1(C(=O)[O-])CC2(CCC2)C1	REAL300004455476	1	56	0.0	-57.43	405.44	10.09	-47.34
CC1CCCC[N@@H+]1CCCCNC(=O)C1=C(C(=O)[O-])C=NN1C	REAL300004455477	0	49	0.0	-72.07	380.28	6.80	-65.27
CC1CCCC[N@H+]1CCCCNC(=O)C1=C(C(=O)[O-])C=NN1C	REAL300004455477	1	49	0.0	-72.51	373.53	6.49	-66.02
CC1CCCC[N@@H+]1CCCCNC(=O)C1=CC2=C(N1)C(C(=O)[O-])=CS2	REAL300004455478	0	50	0.0	-65.21	399.48	8.39	-56.82
CC1CCCC[N@H+]1CCCCNC(=O)C1=CC2=C(N1)C(C(=O)[O-])=CS2	REAL300004455478	1	50	0.0	-65.77	392.73	8.09	-57.68
CC1CCCC[N@@H+]1CCCCNC(=O)C1=CC2=C(C=C(C(=O)[O-])S2)N1	REAL300004455479	0	50	0.0	-74.15	399.67	8.53	-65.62
CC1CCCC[N@H+]1CCCCNC(=O)C1=CC2=C(C=C(C(=O)[O-])S2)N1	REAL300004455479	1	50	0.0	-74.72	392.91	8.22	-66.50
CC1CCCC[N@@H+]1CCCCNC(=O)C1=CC2=C(N1)C(C(=O)[O-])=CO2	REAL300004455480	0	50	0.0	-66.47	390.84	7.54	-58.93
CC1CCCC[N@H+]1CCCCNC(=O)C1=CC2=C(N1)C(C(=O)[O-])=CO2	REAL300004455480	1	50	0.0	-67.12	384.08	7.23	-59.89
CC1=C(C(=O)[O-])C=CC=C1C(=O)NCCCC[N@H+]1CCCCC1C	REAL300004455481	0	52	0.0	-79.82	384.48	9.94	-69.88
CC1=C(C(=O)[O-])C=CC=C1C(=O)NCCCC[N@@H+]1CCCCC1C	REAL300004455481	1	52	0.0	-80.40	377.75	9.63	-70.77
CC1CCCC[N@@H+]1CCCCNC(=O)C=CC1=CC=C(C(=O)[O-])N=C1	REAL300004455482	0	52	0.0	-78.26	404.61	8.80	-69.46
CC1CCCC[N@H+]1CCCCNC(=O)C=CC1=CC=C(C(=O)[O-])N=C1	REAL300004455482	1	52	0.0	-78.82	397.86	8.50	-70.32
C=C1CCC1(C(=O)[O-])C(=O)NCCCC[N@H+]1CCCCC1C	REAL300004455483	0	50	0.0	-58.15	374.54	8.85	-49.30
C=C1CCC1(C(=O)[O-])C(=O)NCCCC[N@@H+]1CCCCC1C	REAL300004455483	1	50	0.0	-58.42	374.50	8.86	-49.56
CC1CCCC[N@@H+]1CCCCNC(=O)C1=CC(C(=O)[O-])=CS1	REAL300004455484	0	46	0.0	-78.04	367.53	8.40	-69.64
CC1CCCC[N@H+]1CCCCNC(=O)C1=CC(C(=O)[O-])=CS1	REAL300004455484	1	46	0.0	-78.56	360.77	8.08	-70.48
CC1CCCC[N@@H+]1CCCCNC(=O)[C@@H]1[C@H]2CC[C@H](O2)[C@@H]1C(=O)[O-]	REAL300004455485	0	54	0.0	-70.02	394.44	7.73	-62.29
CC1CCCC[N@H+]1CCCCNC(=O)[C@@H]1[C@H]2CC[C@H](O2)[C@@H]1C(=O)[O-]	REAL300004455485	1	54	0.0	-70.76	388.13	7.41	-63.35
CC1CCCC[N@@H+]1CCCCNC(=O)C1=CC=CC2=C(C(=O)[O-])C=CC=C12	REAL300004455486	0	55	0.0	-79.22	410.32	11.45	-67.77
CC1CCCC[N@H+]1CCCCNC(=O)C1=CC=CC2=C(C(=O)[O-])C=CC=C12	REAL300004455486	1	55	0.0	-79.23	410.31	11.45	-67.78
CC(C)[C@]1(C(=O)NCCCC[N@@H+]2CCCCC2C)C[C@H]1C(=O)[O-]	REAL300004455487	0	55	0.0	-65.83	397.34	9.07	-56.76
CC(C)[C@]1(C(=O)NCCCC[N@H+]2CCCCC2C)C[C@H]1C(=O)[O-]	REAL300004455487	1	55	0.0	-78.07	395.56	9.25	-68.82
CC1=CC(C(=O)[O-])=CC=C1CC(=O)NCCCC[N@H+]1CCCCC1C	REAL300004455488	0	55	0.0	-84.56	415.69	10.53	-74.03
CC1=CC(C(=O)[O-])=CC=C1CC(=O)NCCCC[N@@H+]1CCCCC1C	REAL300004455488	1	55	0.0	-85.04	408.94	10.22	-74.82
CC1CCCC[N@@H+]1CCCCNC(=O)CC1=CC(C(=O)[O-])=CS1	REAL300004455489	0	49	0.0	-80.80	390.53	9.20	-71.60
CC1CCCC[N@H+]1CCCCNC(=O)CC1=CC(C(=O)[O-])=CS1	REAL300004455489	1	49	0.0	-81.30	383.81	8.89	-72.41
CC1CCCC[N@@H+]1CCCCNC(=O)CC1=CC=C(C(=O)[O-])C(F)=C1	REAL300004455490	0	52	0.0	-85.99	403.52	10.09	-75.90
CC1CCCC[N@H+]1CCCCNC(=O)CC1=CC=C(C(=O)[O-])C(F)=C1	REAL300004455490	1	52	0.0	-86.56	396.81	9.79	-76.77
CC1CCCC[N@@H+]1CCCCNC(=O)[C@H]1[C@@H](C(=O)[O-])C1(C)C	REAL300004455491	0	52	0.0	-69.06	380.97	8.92	-60.14
CC1CCCC[N@H+]1CCCCNC(=O)[C@H]1[C@@H](C(=O)[O-])C1(C)C	REAL300004455491	1	52	0.0	-69.43	380.98	8.92	-60.51
CC1CCCC[N@@H+]1CCCCNC(=O)C1=C2CCCCC2=C(C(=O)[O-])S1	REAL300004455492	0	56	0.0	-67.64	423.34	10.92	-56.72
CC1CCCC[N@H+]1CCCCNC(=O)C1=C2CCCCC2=C(C(=O)[O-])S1	REAL300004455492	1	56	0.0	-67.61	423.32	10.92	-56.69
CC1CCCC[N@@H+]1CCCCNC(=O)C12CCC(C(=O)[O-])(CC1)CC2	REAL300004455493	0	59	0.0	-74.48	417.88	10.27	-64.21
CC1CCCC[N@H+]1CCCCNC(=O)C12CCC(C(=O)[O-])(CC1)CC2	REAL300004455493	1	59	0.0	-75.01	411.16	9.98	-65.03
CN1CC[NH+](CCCCNC(=O)C2=CC=C(C(=O)[O-])C=C2)CC1	REAL300004455494	0	48	0.0	-76.15	374.10	6.36	-69.79
C[NH+]1CCN(CCCCNC(=O)C2=CC=C(C(=O)[O-])C=C2)CC1	REAL300004455494	1	48	0.0	-74.22	374.49	6.48	-67.74
CN1CC[NH+](CCCCNC(=O)C2=CC=CC(OCC(=O)[O-])=C2)CC1	REAL300004455495	0	52	0.0	-83.13	405.19	6.62	-76.51
C[NH+]1CCN(CCCCNC(=O)C2=CC=CC(OCC(=O)[O-])=C2)CC1	REAL300004455495	1	52	0.0	-80.93	405.58	6.73	-74.20
CN1CC[NH+](CCCCNC(=O)C2=CC=CC(C(=O)[O-])=C2)CC1	REAL300004455496	0	48	0.0	-86.12	374.12	6.34	-79.78
C[NH+]1CCN(CCCCNC(=O)C2=CC=CC(C(=O)[O-])=C2)CC1	REAL300004455496	1	48	0.0	-83.81	374.51	6.46	-77.35
CN1CC[NH+](CCCCNC(=O)C2=CC=C(C(=O)[O-])S2)CC1	REAL300004455497	0	45	0.0	-69.60	368.41	5.51	-64.09
C[NH+]1CCN(CCCCNC(=O)C2=CC=C(C(=O)[O-])S2)CC1	REAL300004455497	1	45	0.0	-68.89	368.80	5.63	-63.26
CN1CC[NH+](CCCCNC(=O)C2=CC=CC(C(=O)[O-])=N2)CC1	REAL300004455498	0	47	0.0	-65.41	372.23	4.62	-60.79
C[NH+]1CCN(CCCCNC(=O)C2=CC=CC(C(=O)[O-])=N2)CC1	REAL300004455498	1	47	0.0	-68.06	372.62	4.74	-63.32
CC(SC1=CC=CC=C1C(=O)NCCCC[NH+]1CCN(C)CC1)C(=O)[O-]	REAL300004455499	0	55	0.0	-83.26	426.86	8.09	-75.17
CC(SC1=CC=CC=C1C(=O)NCCCCN1CC[NH+](C)CC1)C(=O)[O-]	REAL300004455499	1	55	0.0	-80.44	429.37	8.30	-72.14
CCOC1=CC(C(=O)NCCCC[NH+]2CCN(C)CC2)=CC=C1OCC(=O)[O-]	REAL300004455500	0	59	0.0	-81.34	456.19	7.29	-74.05
CCOC1=CC(C(=O)NCCCCN2CC[NH+](C)CC2)=CC=C1OCC(=O)[O-]	REAL300004455500	1	59	0.0	-79.21	456.57	7.41	-71.80
CN1CC[NH+](CCCCNC(=O)CCC2=CC=C(C(=O)[O-])C=C2)CC1	REAL300004455501	0	54	0.0	-80.06	420.18	7.83	-72.23
C[NH+]1CCN(CCCCNC(=O)CCC2=CC=C(C(=O)[O-])C=C2)CC1	REAL300004455501	1	54	0.0	-78.66	420.57	7.95	-70.71
CN1CC[NH+](CCCCNC(=O)C2=CC=NC(C(=O)[O-])=C2)CC1	REAL300004455502	0	47	0.0	-88.17	370.19	4.58	-83.59
C[NH+]1CCN(CCCCNC(=O)C2=CC=NC(C(=O)[O-])=C2)CC1	REAL300004455502	1	47	0.0	-85.43	370.59	4.70	-80.73
CN1CC[NH+](CCCCNC(=O)C=CC2=CC=C(C(=O)[O-])C=C2)CC1	REAL300004455503	0	52	0.0	-79.70	408.63	7.54	-72.16
C[NH+]1CCN(CCCCNC(=O)C=CC2=CC=C(C(=O)[O-])C=C2)CC1	REAL300004455503	1	52	0.0	-77.91	409.02	7.66	-70.25
CN1CC[NH+](CCCCNC(=O)C2=CC(C(=O)[O-])=CC([N+](=O)[O-])=C2)CC1	REAL300004455504	0	50	0.0	-76.34	402.27	7.00	-69.34
C[NH+]1CCN(CCCCNC(=O)C2=CC(C(=O)[O-])=CC([N+](=O)[O-])=C2)CC1	REAL300004455504	1	50	0.0	-63.26	402.67	7.13	-56.13
CN1CC[NH+](CCCCNC(=O)C2=CC(C(=O)[O-])=CC([N+](=O)[O-])=C2)CC1	REAL300004455505	0	50	0.0	-76.34	402.27	7.00	-69.34
C[NH+]1CCN(CCCCNC(=O)C2=CC(C(=O)[O-])=CC([N+](=O)[O-])=C2)CC1	REAL300004455505	1	50	0.0	-63.26	402.67	7.13	-56.13
CC1=C(C(=O)[O-])C=NN1C1=CC=C(C(=O)NCCCC[NH+]2CCN(C)CC2)C=C1	REAL300004455506	0	58	0.0	-81.20	449.10	7.90	-73.30
CC1=C(C(=O)[O-])C=NN1C1=CC=C(C(=O)NCCCCN2CC[NH+](C)CC2)C=C1	REAL300004455506	1	58	0.0	-78.55	449.49	8.02	-70.53
CN1CC[NH+](CCCCNC(=O)C2=CC(C(=O)[O-])=NN2C2=CC=CC=C2)CC1	REAL300004455507	0	55	0.0	-91.27	431.76	7.94	-83.33
C[NH+]1CCN(CCCCNC(=O)C2=CC(C(=O)[O-])=NN2C2=CC=CC=C2)CC1	REAL300004455507	1	55	0.0	-86.39	432.12	8.06	-78.33
CN1CC[NH+](CCCCNC(=O)C2=CC=C(C(=O)[O-])O2)CC1	REAL300004455508	0	45	0.0	-65.54	360.55	4.74	-60.80
C[NH+]1CCN(CCCCNC(=O)C2=CC=C(C(=O)[O-])O2)CC1	REAL300004455508	1	45	0.0	-66.04	360.94	4.86	-61.18
CN1CC[NH+](CCCCNC(=O)CCC2=CC=CC=C2C(=O)[O-])CC1	REAL300004455509	0	54	0.0	-74.38	411.63	7.57	-66.81
C[NH+]1CCN(CCCCNC(=O)CCC2=CC=CC=C2C(=O)[O-])CC1	REAL300004455509	1	54	0.0	-75.02	412.02	7.69	-67.33
CC1=CC(C(=O)NCCCC[NH+]2CCN(C)CC2)=CC(C)=C1OCC(=O)[O-]	REAL300004455510	0	58	0.0	-78.25	449.21	8.18	-70.07
CC1=CC(C(=O)NCCCCN2CC[NH+](C)CC2)=CC(C)=C1OCC(=O)[O-]	REAL300004455510	1	58	0.0	-76.00	449.60	8.29	-67.71
CN1CC[NH+](CCCCNC(=O)CC2=CC=CC(C(=O)[O-])=C2)CC1	REAL300004455511	0	51	0.0	-84.59	398.79	7.01	-77.58
C[NH+]1CCN(CCCCNC(=O)CC2=CC=CC(C(=O)[O-])=C2)CC1	REAL300004455511	1	51	0.0	-83.85	398.01	6.99	-76.86
CN1CC[NH+](CCCCNC(=O)C2CCCC(C(=O)[O-])C2)CC1	REAL300004455512	0	54	0.0	-83.32	400.23	6.59	-76.73
C[NH+]1CCN(CCCCNC(=O)C2CCCC(C(=O)[O-])C2)CC1	REAL300004455512	1	54	0.0	-83.43	394.10	6.54	-76.89
CN1CC[NH+](CCCCNC(=O)C2=CC=C(C(=O)[O-])N=C2)CC1	REAL300004455513	0	47	0.0	-76.11	369.99	4.56	-71.55
C[NH+]1CCN(CCCCNC(=O)C2=CC=C(C(=O)[O-])N=C2)CC1	REAL300004455513	1	47	0.0	-74.47	370.38	4.68	-69.79
CN1CC[NH+](CCCCNC(=O)C2=CC=C(C(=O)[O-])C=N2)CC1	REAL300004455514	0	47	0.0	-67.10	371.52	4.61	-62.49
C[NH+]1CCN(CCCCNC(=O)C2=CC=C(C(=O)[O-])C=N2)CC1	REAL300004455514	1	47	0.0	-66.54	371.91	4.73	-61.81
CN1CC[NH+](CCCCNC(=O)CC(C)(C)CC(=O)[O-])CC1	REAL300004455515	0	53	0.0	-74.66	383.27	5.77	-68.89
C[NH+]1CCN(CCCCNC(=O)CC(C)(C)CC(=O)[O-])CC1	REAL300004455515	1	53	0.0	-73.82	383.66	5.89	-67.93
CN1CC[NH+](CCCCNC(=O)C2=CC=C(C(=O)[O-])C=C2F)CC1	REAL300004455516	0	48	0.0	-76.38	378.63	6.43	-69.95
C[NH+]1CCN(CCCCNC(=O)C2=CC=C(C(=O)[O-])C=C2F)CC1	REAL300004455516	1	48	0.0	-74.13	379.02	6.54	-67.59
CN1CC[NH+](CCCCNC(=O)C2=CN=C(C(=O)[O-])C=N2)CC1	REAL300004455517	0	46	0.0	-69.43	367.10	2.75	-66.68
C[NH+]1CCN(CCCCNC(=O)C2=CN=C(C(=O)[O-])C=N2)CC1	REAL300004455517	1	46	0.0	-68.25	367.49	2.86	-65.39
CN1CC[NH+](CCCCNC(=O)[C@H]2CC[C@H](C(=O)[O-])CC2)CC1	REAL300004455518	0	54	0.0	-74.95	398.42	6.52	-68.43
C[NH+]1CCN(CCCCNC(=O)[C@H]2CC[C@H](C(=O)[O-])CC2)CC1	REAL300004455518	1	54	0.0	-74.32	400.62	6.71	-67.61
CN1CC[NH+](CCCCNC(=O)C2CCC(C(=O)[O-])CC2)CC1	REAL300004455519	0	54	0.0	-79.75	393.71	6.44	-73.31
C[NH+]1CCN(CCCCNC(=O)C2CCC(C(=O)[O-])CC2)CC1	REAL300004455519	1	54	0.0	-74.31	400.62	6.71	-67.60
CN1CC[NH+](CCCCNC(=O)CC2=CC=C(C(=O)[O-])C=C2)CC1	REAL300004455520	0	51	0.0	-86.18	398.78	7.03	-79.15
C[NH+]1CCN(CCCCNC(=O)CC2=CC=C(C(=O)[O-])C=C2)CC1	REAL300004455520	1	51	0.0	-84.36	399.17	7.14	-77.22
CN1CC[NH+](CCCCNC(=O)CN2C=C(C(=O)[O-])N=N2)CC1	REAL300004455521	0	47	0.0	-88.16	375.92	3.00	-85.16
C[NH+]1CCN(CCCCNC(=O)CN2C=C(C(=O)[O-])N=N2)CC1	REAL300004455521	1	47	0.0	-86.58	376.32	3.12	-83.46
CC1=NC(C(=O)NCCCC[NH+]2CCN(C)CC2)=CC=C1C(=O)[O-]	REAL300004455522	0	50	0.0	-67.11	387.78	5.13	-61.98
CC1=NC(C(=O)NCCCCN2CC[NH+](C)CC2)=CC=C1C(=O)[O-]	REAL300004455522	1	50	0.0	-66.35	388.17	5.25	-61.10
CN1CC[NH+](CCCCNC(=O)C2=CC(Br)=CC(C(=O)[O-])=C2)CC1	REAL300004455523	0	48	0.0	-78.72	395.39	6.94	-71.78
C[NH+]1CCN(CCCCNC(=O)C2=CC(Br)=CC(C(=O)[O-])=C2)CC1	REAL300004455523	1	48	0.0	-76.56	395.79	7.06	-69.50
CN1CC[NH+](CCCCNC(=O)C2=CC=C(C(=O)[O-])C=C2)CC1	REAL300004455524	0	48	0.0	-76.15	374.10	6.36	-69.79
C[NH+]1CCN(CCCCNC(=O)C2=CC=C(C(=O)[O-])C=C2)CC1	REAL300004455524	1	48	0.0	-74.22	374.49	6.48	-67.74
CN1CC[NH+](CCCCNC(=O)[C@H]2CC[C@@H](C(=O)[O-])C2)CC1	REAL300004455525	0	51	0.0	-80.96	381.35	5.87	-75.09
C[NH+]1CCN(CCCCNC(=O)[C@H]2CC[C@@H](C(=O)[O-])C2)CC1	REAL300004455525	1	51	0.0	-80.52	381.80	6.06	-74.46
CN1CC[NH+](CCCCNC(=O)C2=CC=CC(CC(=O)[O-])=C2)CC1	REAL300004455526	0	51	0.0	-79.99	396.30	7.11	-72.88
C[NH+]1CCN(CCCCNC(=O)C2=CC=CC(CC(=O)[O-])=C2)CC1	REAL300004455526	1	51	0.0	-78.30	396.69	7.22	-71.08
CN1CC[NH+](CCCCNC(=O)C2=CC=CC=C2C2=CC=CC=C2C(=O)[O-])CC1	REAL300004455527	0	58	0.0	-77.13	440.28	9.68	-67.45
C[NH+]1CCN(CCCCNC(=O)C2=CC=CC=C2C2=CC=CC=C2C(=O)[O-])CC1	REAL300004455527	1	58	0.0	-79.42	440.67	9.79	-69.63
CN1CC[NH+](CCCCNC(=O)C2=C(CC(=O)[O-])OC=C2)CC1	REAL300004455528	0	48	0.0	-79.42	376.54	5.26	-74.16
C[NH+]1CCN(CCCCNC(=O)C2=C(CC(=O)[O-])OC=C2)CC1	REAL300004455528	1	48	0.0	-79.19	376.96	5.37	-73.82
CC1=COC(CC(=O)[O-])=C1C(=O)NCCCC[NH+]1CCN(C)CC1	REAL300004455529	0	51	0.0	-78.05	403.40	5.88	-72.17
CC1=COC(CC(=O)[O-])=C1C(=O)NCCCCN1CC[NH+](C)CC1	REAL300004455529	1	51	0.0	-79.43	403.79	6.00	-73.43
CN1CC[NH+](CCCCNC(=O)C2=CC(C(=O)[O-])=CC=N2)CC1	REAL300004455530	0	47	0.0	-74.84	371.71	4.63	-70.21
C[NH+]1CCN(CCCCNC(=O)C2=CC(C(=O)[O-])=CC=N2)CC1	REAL300004455530	1	47	0.0	-73.79	372.10	4.75	-69.04
CN1CC[NH+](CCCCNC(=O)C23CC(C(=O)[O-])(C2)C3)CC1	REAL300004455531	0	49	0.0	-74.19	377.35	5.92	-68.27
C[NH+]1CCN(CCCCNC(=O)C23CC(C(=O)[O-])(C2)C3)CC1	REAL300004455531	1	49	0.0	-72.85	377.74	6.04	-66.81
CN1CC[NH+](CCCCNC(=O)CC2CCC(C(=O)[O-])CC2)CC1	REAL300004455532	0	57	0.0	-74.08	411.77	7.08	-67.00
C[NH+]1CCN(CCCCNC(=O)CC2CCC(C(=O)[O-])CC2)CC1	REAL300004455532	1	57	0.0	-80.03	419.30	7.39	-72.64
CN1CC[NH+](CCCCNC(=O)C23CCC(C(=O)[O-])(CC2)C3)CC1	REAL300004455533	0	55	0.0	-83.60	408.08	6.73	-76.87
C[NH+]1CCN(CCCCNC(=O)C23CCC(C(=O)[O-])(CC2)C3)CC1	REAL300004455533	1	55	0.0	-80.89	407.30	6.70	-74.19
CN1CC[NH+](CCCCNC(=O)C23CCC(C(=O)[O-])(CC2)CC3)CC1	REAL300004455534	0	58	0.0	-77.39	417.67	7.25	-70.14
C[NH+]1CCN(CCCCNC(=O)C23CCC(C(=O)[O-])(CC2)CC3)CC1	REAL300004455534	1	58	0.0	-75.45	418.06	7.37	-68.08
CN1CC[NH+](CCCCNC(=O)CC(C)(C)CC(=O)[O-])CC1	REAL300004455535	0	53	0.0	-74.66	383.27	5.77	-68.89
C[NH+]1CCN(CCCCNC(=O)CC(C)(C)CC(=O)[O-])CC1	REAL300004455535	1	53	0.0	-73.82	383.66	5.89	-67.93
CN1CC[NH+](CCCCNC(=O)C2=CC=NC3=C(C(=O)[O-])C=NN32)CC1	REAL300004455536	0	50	0.0	-78.06	395.97	5.65	-72.41
C[NH+]1CCN(CCCCNC(=O)C2=CC=NC3=C(C(=O)[O-])C=NN32)CC1	REAL300004455536	1	50	0.0	-78.46	396.37	5.76	-72.70
CN1CC[NH+](CCCCNC(=O)C2=C(CC(=O)[O-])C3=CC=CC=C3N2)CC1	REAL300004455537	0	55	0.0	-84.46	426.26	7.05	-77.41
C[NH+]1CCN(CCCCNC(=O)C2=C(CC(=O)[O-])C3=CC=CC=C3N2)CC1	REAL300004455537	1	55	0.0	-84.73	426.65	7.17	-77.56
CN1CC[NH+](CCCCNC(=O)C2=NOC(C(=O)[O-])=C2)CC1	REAL300004455538	0	44	0.0	-65.45	354.98	3.91	-61.54
C[NH+]1CCN(CCCCNC(=O)C2=NOC(C(=O)[O-])=C2)CC1	REAL300004455538	1	44	0.0	-64.59	355.37	4.02	-60.57
CN1CC[NH+](CCCCNC(=O)C2(C(=O)[O-])CCCC2)CC1	REAL300004455539	0	51	0.0	-62.61	375.91	5.96	-56.65
C[NH+]1CCN(CCCCNC(=O)C2(C(=O)[O-])CCCC2)CC1	REAL300004455539	1	51	0.0	-66.86	378.66	6.13	-60.73
CN1CC[NH+](CCCCNC(=O)CC2CCCC3=CC=C(C(=O)[O-])C=C32)CC1	REAL300004455540	0	61	0.0	-75.33	453.02	9.24	-66.09
C[NH+]1CCN(CCCCNC(=O)CC2CCCC3=CC=C(C(=O)[O-])C=C32)CC1	REAL300004455540	1	61	0.0	-75.28	453.41	9.36	-65.92
CC1=C(C(=O)NCCCC[NH+]2CCN(C)CC2)C=C(C(=O)[O-])O1	REAL300004455541	0	48	0.0	-69.74	377.24	5.48	-64.26
CC1=C(C(=O)NCCCCN2CC[NH+](C)CC2)C=C(C(=O)[O-])O1	REAL300004455541	1	48	0.0	-69.78	377.64	5.61	-64.17
CC1=C(C(=O)[O-])OC(C(=O)NCCCC[NH+]2CCN(C)CC2)=C1	REAL300004455542	0	48	0.0	-65.96	378.46	5.32	-60.64
CC1=C(C(=O)[O-])OC(C(=O)NCCCCN2CC[NH+](C)CC2)=C1	REAL300004455542	1	48	0.0	-66.63	378.85	5.44	-61.19
CN1CC[NH+](CCCCNC(=O)CN2C=C(C(=O)[O-])C=N2)CC1	REAL300004455543	0	48	0.0	-84.43	380.86	4.49	-79.94
C[NH+]1CCN(CCCCNC(=O)CN2C=C(C(=O)[O-])C=N2)CC1	REAL300004455543	1	48	0.0	-83.01	381.25	4.61	-78.40
CN1CC[NH+](CCCCNC(=O)C2=CC=C(C=CC(=O)[O-])O2)CC1	REAL300004455544	0	49	0.0	-68.76	393.66	5.93	-62.83
C[NH+]1CCN(CCCCNC(=O)C2=CC=C(C=CC(=O)[O-])O2)CC1	REAL300004455544	1	49	0.0	-69.18	394.06	6.05	-63.13
CN1CC[NH+](CCCCNC(=O)C2(C(=O)[O-])CC3(CCC3)C2)CC1	REAL300004455545	0	55	0.0	-60.12	405.25	7.05	-53.07
C[NH+]1CCN(CCCCNC(=O)C2(C(=O)[O-])CC3(CCC3)C2)CC1	REAL300004455545	1	55	0.0	-64.41	405.64	7.17	-57.24
CN1CC[NH+](CCCCNC(=O)C2=CC=C(OCC(=O)[O-])C=C2)CC1	REAL300004455546	0	52	0.0	-75.95	405.11	6.62	-69.33
C[NH+]1CCN(CCCCNC(=O)C2=CC=C(OCC(=O)[O-])C=C2)CC1	REAL300004455546	1	52	0.0	-74.11	405.51	6.74	-67.37
CN1CC[NH+](CCCCNC(=O)C2CC(C(=O)[O-])=NN2C2=CC=CC=C2)CC1	REAL300004455547	0	57	0.0	-84.64	442.44	6.92	-77.72
C[NH+]1CCN(CCCCNC(=O)C2CC(C(=O)[O-])=NN2C2=CC=CC=C2)CC1	REAL300004455547	1	57	0.0	-83.49	442.64	7.01	-76.48
CN1CC[NH+](CCCCNC(=O)CCSCC(=O)[O-])CC1	REAL300004455548	0	48	0.0	-73.55	383.94	5.54	-68.01
C[NH+]1CCN(CCCCNC(=O)CCSCC(=O)[O-])CC1	REAL300004455548	1	48	0.0	-72.45	384.33	5.65	-66.80
CN1CC[NH+](CCCCNC(=O)C2=CC=C(C(=O)[O-])C=N2)CC1	REAL300004455549	0	47	0.0	-67.10	371.52	4.61	-62.49
C[NH+]1CCN(CCCCNC(=O)C2=CC=C(C(=O)[O-])C=N2)CC1	REAL300004455549	1	47	0.0	-66.54	371.91	4.73	-61.81
CN1N=C(C(=O)[O-])C=C1C(=O)NCCCC[NH+]1CCN(C)CC1	REAL300004455550	0	48	0.0	-74.77	376.05	3.97	-70.80
CN1N=C(C(=O)[O-])C=C1C(=O)NCCCCN1CC[NH+](C)CC1	REAL300004455550	1	48	0.0	-73.89	376.94	4.12	-69.77
C[C@@H]1C[C@H](C(=O)NCCCC[NH+]2CCN(C)CC2)O[C@H]1C(=O)[O-]	REAL300004455551	0	52	0.0	-82.32	396.44	5.86	-76.46
C[C@@H]1C[C@H](C(=O)NCCCCN2CC[NH+](C)CC2)O[C@H]1C(=O)[O-]	REAL300004455551	1	52	0.0	-80.85	396.85	5.97	-74.88
CN1CC[NH+](CCCCNC(=O)C(C)(C)CCC(=O)[O-])CC1	REAL300004455552	0	53	0.0	-80.36	392.07	5.90	-74.46
C[NH+]1CCN(CCCCNC(=O)C(C)(C)CCC(=O)[O-])CC1	REAL300004455552	1	53	0.0	-79.14	392.47	6.02	-73.12
CN1CC[NH+](CCCCNC(=O)C2=CC=C(CC(=O)[O-])C=C2)CC1	REAL300004455553	0	51	0.0	-73.58	396.29	7.12	-66.46
C[NH+]1CCN(CCCCNC(=O)C2=CC=C(CC(=O)[O-])C=C2)CC1	REAL300004455553	1	51	0.0	-72.26	396.68	7.23	-65.03
CN1CC[NH+](CCCCNC(=O)C2=CC=C(C=CC(=O)[O-])C=C2)CC1	REAL300004455554	0	52	0.0	-80.10	406.19	7.65	-72.45
C[NH+]1CCN(CCCCNC(=O)C2=CC=C(C=CC(=O)[O-])C=C2)CC1	REAL300004455554	1	52	0.0	-75.53	406.58	7.74	-67.79
CN1CC[NH+](CCCCNC(=O)C=CC2=CC(C(=O)[O-])=CO2)CC1	REAL300004455555	0	49	0.0	-76.43	393.18	5.79	-70.64
C[NH+]1CCN(CCCCNC(=O)C=CC2=CC(C(=O)[O-])=CO2)CC1	REAL300004455555	1	49	0.0	-74.87	393.58	5.90	-68.97
CN1CC[NH+](CCCCNC(=O)C2=CC=CC=C2CCC(=O)[O-])CC1	REAL300004455556	0	54	0.0	-82.24	409.10	7.88	-74.36
C[NH+]1CCN(CCCCNC(=O)C2=CC=CC=C2CCC(=O)[O-])CC1	REAL300004455556	1	54	0.0	-82.45	409.49	7.99	-74.46
CN1CC[NH+](CCCCNC(=O)COCC2=C(C(=O)[O-])N=CO2)CC1	REAL300004455557	0	51	0.0	-86.26	406.88	2.09	-84.17
C[NH+]1CCN(CCCCNC(=O)COCC2=C(C(=O)[O-])N=CO2)CC1	REAL300004455557	1	51	0.0	-85.44	407.28	2.20	-83.24
CN1CC[NH+](CCCCNC(=O)C=CC2=CC=C(C(=O)[O-])O2)CC1	REAL300004455558	0	49	0.0	-72.75	394.72	6.15	-66.60
C[NH+]1CCN(CCCCNC(=O)C=CC2=CC=C(C(=O)[O-])O2)CC1	REAL300004455558	1	49	0.0	-72.36	395.11	6.28	-66.08
CN1CC[NH+](CCCCNC(=O)[C@H]2CC[C@@H](C(=O)[O-])C2)CC1	REAL300004455559	0	51	0.0	-80.96	381.35	5.87	-75.09
C[NH+]1CCN(CCCCNC(=O)[C@H]2CC[C@@H](C(=O)[O-])C2)CC1	REAL300004455559	1	51	0.0	-80.52	381.80	6.06	-74.46
CC1=CC=C(C(=O)NCCCC[NH+]2CCN(C)CC2)C=C1C(=O)[O-]	REAL300004455560	0	51	0.0	-85.57	390.10	6.88	-78.69
CC1=CC=C(C(=O)NCCCCN2CC[NH+](C)CC2)C=C1C(=O)[O-]	REAL300004455560	1	51	0.0	-85.02	394.56	7.09	-77.93
CN1CC[NH+](CCCCNC(=O)C2=CN=CC(C(=O)[O-])=C2)CC1	REAL300004455561	0	47	0.0	-78.04	369.27	4.55	-73.49
C[NH+]1CCN(CCCCNC(=O)C2=CN=CC(C(=O)[O-])=C2)CC1	REAL300004455561	1	47	0.0	-75.87	369.66	4.66	-71.21
CC1=NC=C(C(=O)[O-])C=C1C(=O)NCCCC[NH+]1CCN(C)CC1	REAL300004455562	0	50	0.0	-64.20	385.56	5.21	-58.99
CC1=NC=C(C(=O)[O-])C=C1C(=O)NCCCCN1CC[NH+](C)CC1	REAL300004455562	1	50	0.0	-64.73	385.94	5.32	-59.41
CN1CC[NH+](CCCCNC(=O)CN2C=CC(C(=O)[O-])=N2)CC1	REAL300004455563	0	48	0.0	-94.92	380.17	4.51	-90.41
C[NH+]1CCN(CCCCNC(=O)CN2C=CC(C(=O)[O-])=N2)CC1	REAL300004455563	1	48	0.0	-94.46	380.58	4.63	-89.83
CN1CC[NH+](CCCCNC(=O)CCCN2C=CC(C(=O)[O-])=N2)CC1	REAL300004455564	0	54	0.0	-94.85	423.80	5.88	-88.97
C[NH+]1CCN(CCCCNC(=O)CCCN2C=CC(C(=O)[O-])=N2)CC1	REAL300004455564	1	54	0.0	-94.09	424.19	6.00	-88.09
CN1CC[NH+](CCCCNC(=O)[C@H]2CC[C@@H](CCC(=O)[O-])O2)CC1	REAL300004455565	0	55	0.0	-84.48	417.67	6.29	-78.19
C[NH+]1CCN(CCCCNC(=O)[C@H]2CC[C@@H](CCC(=O)[O-])O2)CC1	REAL300004455565	1	55	0.0	-82.72	418.14	6.38	-76.34
CN1CC[NH+](CCCCNC(=O)CC[C@@H]2C[C@H](C(=O)[O-])CO2)CC1	REAL300004455566	0	55	0.0	-76.42	416.91	5.14	-71.28
C[NH+]1CCN(CCCCNC(=O)CC[C@@H]2C[C@H](C(=O)[O-])CO2)CC1	REAL300004455566	1	55	0.0	-75.75	417.30	5.27	-70.48
CC1=C(C(=O)NCCCC[NH+]2CCN(C)CC2)OC(C(=O)[O-])=C1	REAL300004455567	0	48	0.0	-65.88	378.34	5.42	-60.46
CC1=C(C(=O)NCCCCN2CC[NH+](C)CC2)OC(C(=O)[O-])=C1	REAL300004455567	1	48	0.0	-66.49	378.73	5.54	-60.95
CN1CC[NH+](CCCCNC(=O)[C@@H]2C3C=CC(CC3)[C@@H]2C(=O)[O-])CC1	REAL300004455568	0	56	0.0	-60.66	404.21	7.64	-53.02
C[NH+]1CCN(CCCCNC(=O)[C@@H]2C3C=CC(CC3)[C@@H]2C(=O)[O-])CC1	REAL300004455568	1	56	0.0	-64.48	397.99	7.84	-56.64
CN1CC[NH+](CCCCNC(=O)[C@H]2CCCC[C@H]2C(=O)[O-])CC1	REAL300004455569	0	54	0.0	-78.22	387.49	7.11	-71.11
C[NH+]1CCN(CCCCNC(=O)[C@H]2CCCC[C@H]2C(=O)[O-])CC1	REAL300004455569	1	54	0.0	-78.83	387.89	7.23	-71.60
CN1CC[NH+](CCCCNC(=O)C2(C(=O)[O-])CC2C2=CC=CC=C2)CC1	REAL300004455571	0	55	0.0	-59.55	414.06	8.38	-51.17
C[NH+]1CCN(CCCCNC(=O)C2(C(=O)[O-])CC2C2=CC=CC=C2)CC1	REAL300004455571	1	55	0.0	-60.74	414.42	8.29	-52.45
CN1CC[NH+](CCCCNC(=O)C2=C(CC(=O)[O-])C3=CC=CC=C3N2)CC1	REAL300004455572	0	55	0.0	-84.46	426.26	7.05	-77.41
C[NH+]1CCN(CCCCNC(=O)C2=C(CC(=O)[O-])C3=CC=CC=C3N2)CC1	REAL300004455572	1	55	0.0	-84.73	426.65	7.17	-77.56
CN1CC[NH+](CCCCNC(=O)CN2C=C(C(=O)[O-])C3=CC=CC=C32)CC1	REAL300004455573	0	55	0.0	-94.57	432.13	8.47	-86.10
C[NH+]1CCN(CCCCNC(=O)CN2C=C(C(=O)[O-])C3=CC=CC=C32)CC1	REAL300004455573	1	55	0.0	-93.06	432.52	8.58	-84.48
CN1CC[NH+](CCCCNC(=O)C2CC3(CC3C(=O)[O-])C2)CC1	REAL300004455574	0	52	0.0	-81.50	396.47	6.68	-74.82
C[NH+]1CCN(CCCCNC(=O)C2CC3(CC3C(=O)[O-])C2)CC1	REAL300004455574	1	52	0.0	-79.98	396.86	6.80	-73.18
CC(C)[C@@]1(C(=O)[O-])C[C@@H]1C(=O)NCCCC[NH+]1CCN(C)CC1	REAL300004455575	0	54	0.0	-82.92	405.87	7.10	-75.82
CC(C)[C@@]1(C(=O)[O-])C[C@@H]1C(=O)NCCCCN1CC[NH+](C)CC1	REAL300004455575	1	54	0.0	-84.19	405.10	7.08	-77.11
CC1=CC=C(C(=O)[O-])C=C1C(=O)NCCCC[NH+]1CCN(C)CC1	REAL300004455576	0	51	0.0	-66.18	390.13	7.02	-59.16
CC1=CC=C(C(=O)[O-])C=C1C(=O)NCCCCN1CC[NH+](C)CC1	REAL300004455576	1	51	0.0	-67.77	390.53	7.14	-60.63
CN1CC[NH+](CCCCNC(=O)C2CC(C)(C(=O)[O-])C2)CC1	REAL300004455577	0	51	0.0	-74.52	378.99	5.60	-68.92
C[NH+]1CCN(CCCCNC(=O)C2CC(C)(C(=O)[O-])C2)CC1	REAL300004455577	1	51	0.0	-69.34	383.67	5.87	-63.47
CN1CC[NH+](CCCCNC(=O)C2=C(C(=O)[O-])SC=C2)CC1	REAL300004455578	0	45	0.0	-83.96	361.18	6.30	-77.66
C[NH+]1CCN(CCCCNC(=O)C2=C(C(=O)[O-])SC=C2)CC1	REAL300004455578	1	45	0.0	-84.09	361.57	6.42	-77.67
CN1CC[NH+](CCCCNC(=O)C2=CC(C(=O)[O-])=NN2)CC1	REAL300004455579	0	45	0.0	-80.53	357.98	2.77	-77.76
C[NH+]1CCN(CCCCNC(=O)C2=CC(C(=O)[O-])=NN2)CC1	REAL300004455579	1	45	0.0	-78.17	358.37	2.88	-75.29
CC1=C(C(=O)[O-])C=NC=C1C(=O)NCCCC[NH+]1CCN(C)CC1	REAL300004455580	0	50	0.0	-75.87	379.76	5.11	-70.76
CC1=C(C(=O)[O-])C=NC=C1C(=O)NCCCCN1CC[NH+](C)CC1	REAL300004455580	1	50	0.0	-73.58	380.14	5.22	-68.36
CC1=CC(C(=O)[O-])=CC=C1C(=O)NCCCC[NH+]1CCN(C)CC1	REAL300004455581	0	51	0.0	-76.06	390.14	7.02	-69.04
CC1=CC(C(=O)[O-])=CC=C1C(=O)NCCCCN1CC[NH+](C)CC1	REAL300004455581	1	51	0.0	-74.13	390.52	7.14	-66.99
CN1CC[NH+](CCCCNC(=O)C2=CC=C(C(=O)[O-])C=C2Cl)CC1	REAL300004455582	0	48	0.0	-74.84	386.59	6.85	-67.99
C[NH+]1CCN(CCCCNC(=O)C2=CC=C(C(=O)[O-])C=C2Cl)CC1	REAL300004455582	1	48	0.0	-72.82	386.98	6.97	-65.85
CN1CC[NH+](CCCCNC(=O)C2CC3(CC(C(=O)[O-])C3)C2)CC1	REAL300004455583	0	55	0.0	-78.04	415.04	7.20	-70.84
C[NH+]1CCN(CCCCNC(=O)C2CC3(CC(C(=O)[O-])C3)C2)CC1	REAL300004455583	1	55	0.0	-76.30	414.27	7.17	-69.13
COC1=CC(C(=O)[O-])=NC(C(=O)NCCCC[NH+]2CCN(C)CC2)=C1	REAL300004455584	0	51	0.0	-63.49	401.96	3.94	-59.55
COC1=CC(C(=O)[O-])=NC(C(=O)NCCCCN2CC[NH+](C)CC2)=C1	REAL300004455584	1	51	0.0	-65.72	402.35	4.06	-61.66
CN1C(C(=O)[O-])=CC=C1C(=O)NCCCC[NH+]1CCN(C)CC1	REAL300004455585	0	49	0.0	-76.54	376.72	5.56	-70.98
CN1C(C(=O)[O-])=CC=C1C(=O)NCCCCN1CC[NH+](C)CC1	REAL300004455585	1	49	0.0	-74.51	377.30	5.68	-68.83
CN1CC[NH+](CCCCNC(=O)C2(C(=O)[O-])CC=CC2)CC1	REAL300004455586	0	49	0.0	-62.50	370.57	5.88	-56.62
C[NH+]1CCN(CCCCNC(=O)C2(C(=O)[O-])CC=CC2)CC1	REAL300004455586	1	49	0.0	-66.46	370.98	6.00	-60.46
CN1CC[NH+](CCCCNC(=O)C2=CC=C(CCC(=O)[O-])C=C2)CC1	REAL300004455587	0	54	0.0	-75.40	417.69	7.92	-67.48
C[NH+]1CCN(CCCCNC(=O)C2=CC=C(CCC(=O)[O-])C=C2)CC1	REAL300004455587	1	54	0.0	-73.51	418.08	8.04	-65.47
CC1=NNC(C(=O)NCCCC[NH+]2CCN(C)CC2)=C1C(=O)[O-]	REAL300004455588	0	48	0.0	-79.76	369.64	4.16	-75.60
CC1=NNC(C(=O)NCCCCN2CC[NH+](C)CC2)=C1C(=O)[O-]	REAL300004455588	1	48	0.0	-79.21	370.03	4.28	-74.93
CN1CC[NH+](CCCCNC(=O)CC2(CC(=O)[O-])CC2)CC1	REAL300004455589	0	51	0.0	-69.79	385.66	6.08	-63.71
C[NH+]1CCN(CCCCNC(=O)CC2(CC(=O)[O-])CC2)CC1	REAL300004455589	1	51	0.0	-71.90	386.06	6.20	-65.70
CN1CC[NH+](CCCCNC(=O)C2CC3(C2)C(C(=O)[O-])C3(F)F)CC1	REAL300004455590	0	52	0.0	-80.90	403.70	7.53	-73.37
C[NH+]1CCN(CCCCNC(=O)C2CC3(C2)C(C(=O)[O-])C3(F)F)CC1	REAL300004455590	1	52	0.0	-73.91	408.58	6.96	-66.95
CN1CC[NH+](CCCCNC(=O)C2=CSC(C(=O)[O-])=N2)CC1	REAL300004455591	0	44	0.0	-62.94	363.78	3.49	-59.45
C[NH+]1CCN(CCCCNC(=O)C2=CSC(C(=O)[O-])=N2)CC1	REAL300004455591	1	44	0.0	-64.83	364.17	3.61	-61.22
CC1=C(C(=O)NCCCC[NH+]2CCN(C)CC2)C=C(C(=O)[O-])S1	REAL300004455592	0	48	0.0	-66.97	384.54	6.19	-60.78
CC1=C(C(=O)NCCCCN2CC[NH+](C)CC2)C=C(C(=O)[O-])S1	REAL300004455592	1	48	0.0	-67.87	384.93	6.31	-61.56
CN1CC[NH+](CCCCNC(=O)C2=CC3=C(SC(C(=O)[O-])=C3)S2)CC1	REAL300004455593	0	48	0.0	-76.88	403.92	6.92	-69.96
C[NH+]1CCN(CCCCNC(=O)C2=CC3=C(SC(C(=O)[O-])=C3)S2)CC1	REAL300004455593	1	48	0.0	-74.36	404.31	7.04	-67.32
COC1=CC(C(=O)[O-])=C(Cl)C(C(=O)NCCCC[NH+]2CCN(C)CC2)=C1	REAL300004455594	0	52	0.0	-79.16	411.82	6.02	-73.14
COC1=CC(C(=O)[O-])=C(Cl)C(C(=O)NCCCCN2CC[NH+](C)CC2)=C1	REAL300004455594	1	52	0.0	-77.26	412.21	6.15	-71.11
CC1=C(C(=O)[O-])C=CC(F)=C1C(=O)NCCCC[NH+]1CCN(C)CC1	REAL300004455595	0	51	0.0	-68.03	398.04	6.64	-61.39
CC1=C(C(=O)[O-])C=CC(F)=C1C(=O)NCCCCN1CC[NH+](C)CC1	REAL300004455595	1	51	0.0	-68.28	398.43	6.75	-61.53
CN1CC[NH+](CCCCNC(=O)C2=CC3=C(C(=O)[O-])C=CC=C3S2)CC1	REAL300004455596	0	51	0.0	-85.27	409.28	7.62	-77.65
C[NH+]1CCN(CCCCNC(=O)C2=CC3=C(C(=O)[O-])C=CC=C3S2)CC1	REAL300004455596	1	51	0.0	-83.82	409.67	7.74	-76.08
CN1CC[NH+](CCCCNC(=O)CCC2=CC=CN=C2C(=O)[O-])CC1	REAL300004455597	0	53	0.0	-78.05	407.24	5.81	-72.24
C[NH+]1CCN(CCCCNC(=O)CCC2=CC=CN=C2C(=O)[O-])CC1	REAL300004455597	1	53	0.0	-78.55	407.63	5.93	-72.62
CN1CC[NH+](CCCCNC(=O)C23CC(C(=O)[O-])(C2)CO3)CC1	REAL300004455598	0	50	0.0	-70.51	384.42	3.90	-66.61
C[NH+]1CCN(CCCCNC(=O)C23CC(C(=O)[O-])(C2)CO3)CC1	REAL300004455598	1	50	0.0	-69.44	384.94	3.96	-65.48
CN1CC[NH+](CCCCNC(=O)/C=C/C2=CC=C(C(=O)[O-])C=C2)CC1	REAL300004455599	0	52	0.0	-79.70	408.63	7.54	-72.16
C[NH+]1CCN(CCCCNC(=O)/C=C/C2=CC=C(C(=O)[O-])C=C2)CC1	REAL300004455599	1	52	0.0	-77.94	409.02	7.66	-70.28
CN1CC[NH+](CCCCNC(=O)C2(C(=O)[O-])CC3(CCC3)C2)CC1	REAL300004455600	0	55	0.0	-60.12	405.25	7.05	-53.07
C[NH+]1CCN(CCCCNC(=O)C2(C(=O)[O-])CC3(CCC3)C2)CC1	REAL300004455600	1	55	0.0	-64.41	405.64	7.17	-57.24
CN1N=CC(C(=O)[O-])=C1C(=O)NCCCC[NH+]1CCN(C)CC1	REAL300004455601	0	48	0.0	-75.10	380.08	3.76	-71.34
CN1N=CC(C(=O)[O-])=C1C(=O)NCCCCN1CC[NH+](C)CC1	REAL300004455601	1	48	0.0	-76.96	380.47	3.88	-73.08
CN1CC[NH+](CCCCNC(=O)C2=CC3=C(N2)C(C(=O)[O-])=CS3)CC1	REAL300004455602	0	49	0.0	-67.96	399.28	5.35	-62.61
C[NH+]1CCN(CCCCNC(=O)C2=CC3=C(N2)C(C(=O)[O-])=CS3)CC1	REAL300004455602	1	49	0.0	-68.75	399.67	5.48	-63.27
CN1CC[NH+](CCCCNC(=O)C2=CC3=C(C=C(C(=O)[O-])S3)N2)CC1	REAL300004455603	0	49	0.0	-77.06	399.47	5.49	-71.57
C[NH+]1CCN(CCCCNC(=O)C2=CC3=C(C=C(C(=O)[O-])S3)N2)CC1	REAL300004455603	1	49	0.0	-74.75	399.86	5.61	-69.14
CN1CC[NH+](CCCCNC(=O)C2=CC3=C(N2)C(C(=O)[O-])=CO3)CC1	REAL300004455604	0	49	0.0	-69.32	390.63	4.50	-64.82
C[NH+]1CCN(CCCCNC(=O)C2=CC3=C(N2)C(C(=O)[O-])=CO3)CC1	REAL300004455604	1	49	0.0	-69.33	391.03	4.61	-64.72
CC1=C(C(=O)[O-])C=CC=C1C(=O)NCCCC[NH+]1CCN(C)CC1	REAL300004455605	0	51	0.0	-82.79	384.27	6.90	-75.89
CC1=C(C(=O)[O-])C=CC=C1C(=O)NCCCCN1CC[NH+](C)CC1	REAL300004455605	1	51	0.0	-80.55	384.66	7.02	-73.53
CN1CC[NH+](CCCCNC(=O)C=CC2=CC=C(C(=O)[O-])N=C2)CC1	REAL300004455606	0	51	0.0	-81.22	404.40	5.76	-75.46
C[NH+]1CCN(CCCCNC(=O)C=CC2=CC=C(C(=O)[O-])N=C2)CC1	REAL300004455606	1	51	0.0	-79.63	404.80	5.88	-73.75
C=C1CCC1(C(=O)[O-])C(=O)NCCCC[NH+]1CCN(C)CC1	REAL300004455607	0	49	0.0	-61.86	375.49	5.72	-56.14
C=C1CCC1(C(=O)[O-])C(=O)NCCCCN1CC[NH+](C)CC1	REAL300004455607	1	49	0.0	-65.73	375.89	5.84	-59.89
CN1CC[NH+](CCCCNC(=O)C2=CC(C(=O)[O-])=CS2)CC1	REAL300004455608	0	45	0.0	-80.96	367.33	5.36	-75.60
C[NH+]1CCN(CCCCNC(=O)C2=CC(C(=O)[O-])=CS2)CC1	REAL300004455608	1	45	0.0	-78.89	367.72	5.47	-73.42
CN1CC[NH+](CCCCNC(=O)[C@@H]2[C@H]3CC[C@H](O3)[C@@H]2C(=O)[O-])CC1	REAL300004455609	0	53	0.0	-72.84	394.00	4.57	-68.27
C[NH+]1CCN(CCCCNC(=O)[C@@H]2[C@H]3CC[C@H](O3)[C@@H]2C(=O)[O-])CC1	REAL300004455609	1	53	0.0	-78.62	394.77	4.72	-73.90
CN1CC[NH+](CCCCNC(=O)C2=CC=CC3=C(C(=O)[O-])C=CC=C23)CC1	REAL300004455610	0	54	0.0	-82.18	410.11	8.41	-73.77
C[NH+]1CCN(CCCCNC(=O)C2=CC=CC3=C(C(=O)[O-])C=CC=C23)CC1	REAL300004455610	1	54	0.0	-79.43	410.51	8.53	-70.90
CC(C)[C@]1(C(=O)NCCCC[NH+]2CCN(C)CC2)C[C@H]1C(=O)[O-]	REAL300004455611	0	54	0.0	-60.95	400.95	6.65	-54.30
CC(C)[C@]1(C(=O)NCCCCN2CC[NH+](C)CC2)C[C@H]1C(=O)[O-]	REAL300004455611	1	54	0.0	-81.70	403.08	6.99	-74.71
CC1=CC(C(=O)[O-])=CC=C1CC(=O)NCCCC[NH+]1CCN(C)CC1	REAL300004455612	0	54	0.0	-87.75	415.89	7.53	-80.22
CC1=CC(C(=O)[O-])=CC=C1CC(=O)NCCCCN1CC[NH+](C)CC1	REAL300004455612	1	54	0.0	-85.43	415.88	7.61	-77.82
CN1CC[NH+](CCCCNC(=O)CC2=CC(C(=O)[O-])=CS2)CC1	REAL300004455613	0	48	0.0	-83.60	390.32	6.16	-77.44
C[NH+]1CCN(CCCCNC(=O)CC2=CC(C(=O)[O-])=CS2)CC1	REAL300004455613	1	48	0.0	-82.03	390.72	6.28	-75.75
CN1CC[NH+](CCCCNC(=O)CC2=CC=C(C(=O)[O-])C(F)=C2)CC1	REAL300004455614	0	51	0.0	-88.94	403.33	7.06	-81.88
C[NH+]1CCN(CCCCNC(=O)CC2=CC=C(C(=O)[O-])C(F)=C2)CC1	REAL300004455614	1	51	0.0	-86.83	403.72	7.17	-79.66
CN1CC[NH+](CCCCNC(=O)[C@H]2[C@@H](C(=O)[O-])C2(C)C)CC1	REAL300004455615	0	51	0.0	-72.66	381.41	5.94	-66.72
C[NH+]1CCN(CCCCNC(=O)[C@H]2[C@@H](C(=O)[O-])C2(C)C)CC1	REAL300004455615	1	51	0.0	-75.93	381.14	6.00	-69.93
CN1CC[NH+](CCCCNC(=O)C2=C3CCCCC3=C(C(=O)[O-])S2)CC1	REAL300004455616	0	55	0.0	-70.46	423.12	7.88	-62.58
C[NH+]1CCN(CCCCNC(=O)C2=C3CCCCC3=C(C(=O)[O-])S2)CC1	REAL300004455616	1	55	0.0	-70.09	423.49	8.00	-62.09
CN1CC[NH+](CCCCNC(=O)C23CCC(C(=O)[O-])(CC2)CC3)CC1	REAL300004455617	0	58	0.0	-77.39	417.67	7.25	-70.14
C[NH+]1CCN(CCCCNC(=O)C23CCC(C(=O)[O-])(CC2)CC3)CC1	REAL300004455617	1	58	0.0	-75.45	418.06	7.37	-68.08
CC1CCC[N@H+](CCCCNC(=O)C2=CC=C(C(=O)[O-])C=C2)C1	REAL300004455618	0	49	0.0	-75.27	378.47	9.51	-65.76
CC1CCC[N@@H+](CCCCNC(=O)C2=CC=C(C(=O)[O-])C=C2)C1	REAL300004455618	1	49	0.0	-75.27	378.48	9.51	-65.76
CC1CCC[N@H+](CCCCNC(=O)C2=CC=CC(OCC(=O)[O-])=C2)C1	REAL300004455619	0	53	0.0	-82.14	409.56	9.77	-72.37
CC1CCC[N@@H+](CCCCNC(=O)C2=CC=CC(OCC(=O)[O-])=C2)C1	REAL300004455619	1	53	0.0	-81.71	402.82	9.78	-71.93
CC1CCC[N@H+](CCCCNC(=O)C2=CC=CC(C(=O)[O-])=C2)C1	REAL300004455620	0	49	0.0	-85.19	378.48	9.49	-75.70
CC1CCC[N@@H+](CCCCNC(=O)C2=CC=CC(C(=O)[O-])=C2)C1	REAL300004455620	1	49	0.0	-84.79	371.75	9.51	-75.28
CC1CCC[N@H+](CCCCNC(=O)C2=CC=C(C(=O)[O-])S2)C1	REAL300004455621	0	46	0.0	-68.18	366.04	8.68	-59.50
CC1CCC[N@@H+](CCCCNC(=O)C2=CC=C(C(=O)[O-])S2)C1	REAL300004455621	1	46	0.0	-68.73	372.78	8.66	-60.07
CC1CCC[N@H+](CCCCNC(=O)C2=CC=CC(C(=O)[O-])=N2)C1	REAL300004455622	0	48	0.0	-64.56	376.59	7.77	-56.79
CC1CCC[N@@H+](CCCCNC(=O)C2=CC=CC(C(=O)[O-])=N2)C1	REAL300004455622	1	48	0.0	-63.90	369.86	7.79	-56.11
CC(SC1=CC=CC=C1C(=O)NCCCC[N@@H+]1CCCC(C)C1)C(=O)[O-]	REAL300004455623	0	56	0.0	-82.93	425.11	11.27	-71.66
CC(SC1=CC=CC=C1C(=O)NCCCC[N@H+]1CCCC(C)C1)C(=O)[O-]	REAL300004455623	1	56	0.0	-82.88	425.11	11.27	-71.61
CCOC1=CC(C(=O)NCCCC[N@@H+]2CCCC(C)C2)=CC=C1OCC(=O)[O-]	REAL300004455624	0	60	0.0	-80.39	460.56	10.44	-69.95
CCOC1=CC(C(=O)NCCCC[N@H+]2CCCC(C)C2)=CC=C1OCC(=O)[O-]	REAL300004455624	1	60	0.0	-80.38	460.55	10.44	-69.94
CC1CCC[N@H+](CCCCNC(=O)CCC2=CC=C(C(=O)[O-])C=C2)C1	REAL300004455625	0	55	0.0	-79.12	424.54	10.98	-68.14
CC1CCC[N@@H+](CCCCNC(=O)CCC2=CC=C(C(=O)[O-])C=C2)C1	REAL300004455625	1	55	0.0	-79.11	424.55	10.98	-68.13
CC1CCC[N@H+](CCCCNC(=O)C2=CC=NC(C(=O)[O-])=C2)C1	REAL300004455626	0	48	0.0	-87.31	374.56	7.73	-79.58
CC1CCC[N@@H+](CCCCNC(=O)C2=CC=NC(C(=O)[O-])=C2)C1	REAL300004455626	1	48	0.0	-87.28	374.57	7.73	-79.55
CC1CCC[N@H+](CCCCNC(=O)C=CC2=CC=C(C(=O)[O-])C=C2)C1	REAL300004455627	0	53	0.0	-78.85	413.00	10.69	-68.16
CC1CCC[N@@H+](CCCCNC(=O)C=CC2=CC=C(C(=O)[O-])C=C2)C1	REAL300004455627	1	53	0.0	-78.31	406.26	10.71	-67.60
CC1CCC[N@H+](CCCCNC(=O)C2=CC(C(=O)[O-])=CC([N+](=O)[O-])=C2)C1	REAL300004455628	0	51	0.0	-75.43	406.64	10.15	-65.28
CC1CCC[N@@H+](CCCCNC(=O)C2=CC(C(=O)[O-])=CC([N+](=O)[O-])=C2)C1	REAL300004455628	1	51	0.0	-62.56	406.65	10.16	-52.40
CC1CCC[N@H+](CCCCNC(=O)C2=CC(C(=O)[O-])=CC([N+](=O)[O-])=C2)C1	REAL300004455629	0	51	0.0	-75.43	406.64	10.15	-65.28
CC1CCC[N@@H+](CCCCNC(=O)C2=CC(C(=O)[O-])=CC([N+](=O)[O-])=C2)C1	REAL300004455629	1	51	0.0	-62.56	406.65	10.16	-52.40
CC1=C(C(=O)[O-])C=NN1C1=CC=C(C(=O)NCCCC[N@H+]2CCCC(C)C2)C=C1	REAL300004455630	0	59	0.0	-80.34	453.43	11.04	-69.30
CC1=C(C(=O)[O-])C=NN1C1=CC=C(C(=O)NCCCC[N@@H+]2CCCC(C)C2)C=C1	REAL300004455630	1	59	0.0	-80.36	453.43	11.05	-69.31
CC1CCC[N@H+](CCCCNC(=O)C2=CC(C(=O)[O-])=NN2C2=CC=CC=C2)C1	REAL300004455631	0	56	0.0	-89.89	429.36	11.11	-78.78
CC1CCC[N@@H+](CCCCNC(=O)C2=CC(C(=O)[O-])=NN2C2=CC=CC=C2)C1	REAL300004455631	1	56	0.0	-77.41	436.61	10.51	-66.90
CC1CCC[N@H+](CCCCNC(=O)CCC2=CC=CC=C2C(=O)[O-])C1	REAL300004455632	0	55	0.0	-72.78	415.62	10.72	-62.06
CC1CCC[N@@H+](CCCCNC(=O)CCC2=CC=CC=C2C(=O)[O-])C1	REAL300004455632	1	55	0.0	-72.80	409.20	10.74	-62.06
CC1=CC(C(=O)NCCCC[N@H+]2CCCC(C)C2)=CC(C)=C1OCC(=O)[O-]	REAL300004455633	0	59	0.0	-77.28	453.57	11.32	-65.96
CC1=CC(C(=O)NCCCC[N@@H+]2CCCC(C)C2)=CC(C)=C1OCC(=O)[O-]	REAL300004455633	1	59	0.0	-76.79	446.84	11.34	-65.45
CC1CCC[N@H+](CCCCNC(=O)CC2=CC=CC(C(=O)[O-])=C2)C1	REAL300004455634	0	52	0.0	-83.60	403.15	10.16	-73.44
CC1CCC[N@@H+](CCCCNC(=O)CC2=CC=CC(C(=O)[O-])=C2)C1	REAL300004455634	1	52	0.0	-83.36	396.41	10.18	-73.18
CC1CCC[N@H+](CCCCNC(=O)C2CCCC(C(=O)[O-])C2)C1	REAL300004455635	0	55	0.0	-81.85	404.08	9.72	-72.13
CC1CCC[N@@H+](CCCCNC(=O)C2CCCC(C(=O)[O-])C2)C1	REAL300004455635	1	55	0.0	-83.10	397.55	9.56	-73.54
CC1CCC[N@H+](CCCCNC(=O)C2=CC=C(C(=O)[O-])N=C2)C1	REAL300004455636	0	48	0.0	-74.70	367.62	7.73	-66.97
CC1CCC[N@@H+](CCCCNC(=O)C2=CC=C(C(=O)[O-])N=C2)C1	REAL300004455636	1	48	0.0	-74.72	367.62	7.73	-66.99
CC1CCC[N@H+](CCCCNC(=O)C2=CC=C(C(=O)[O-])C=N2)C1	REAL300004455637	0	48	0.0	-66.22	375.88	7.76	-58.46
CC1CCC[N@@H+](CCCCNC(=O)C2=CC=C(C(=O)[O-])C=N2)C1	REAL300004455637	1	48	0.0	-66.24	375.89	7.76	-58.48
CC1CCC[N@H+](CCCCNC(=O)CC(C)(C)CC(=O)[O-])C1	REAL300004455638	0	54	0.0	-73.80	387.63	8.92	-64.88
CC1CCC[N@@H+](CCCCNC(=O)CC(C)(C)CC(=O)[O-])C1	REAL300004455638	1	54	0.0	-73.44	380.90	8.94	-64.50
CC1CCC[N@H+](CCCCNC(=O)C2=CC=C(C(=O)[O-])C=C2F)C1	REAL300004455639	0	49	0.0	-75.51	383.00	9.57	-65.94
CC1CCC[N@@H+](CCCCNC(=O)C2=CC=C(C(=O)[O-])C=C2F)C1	REAL300004455639	1	49	0.0	-75.56	383.01	9.58	-65.98
CC1CCC[N@H+](CCCCNC(=O)C2=CN=C(C(=O)[O-])C=N2)C1	REAL300004455640	0	47	0.0	-68.50	371.46	5.90	-62.60
CC1CCC[N@@H+](CCCCNC(=O)C2=CN=C(C(=O)[O-])C=N2)C1	REAL300004455640	1	47	0.0	-68.49	371.47	5.90	-62.59
CC1CCC[N@H+](CCCCNC(=O)[C@H]2CC[C@H](C(=O)[O-])CC2)C1	REAL300004455641	0	55	0.0	-74.75	404.60	9.74	-65.01
CC1CCC[N@@H+](CCCCNC(=O)[C@H]2CC[C@H](C(=O)[O-])CC2)C1	REAL300004455641	1	55	0.0	-74.20	397.87	9.76	-64.44
CC1CCC[N@H+](CCCCNC(=O)C2CCC(C(=O)[O-])CC2)C1	REAL300004455642	0	55	0.0	-78.13	396.75	9.56	-68.57
CC1CCC[N@@H+](CCCCNC(=O)C2CCC(C(=O)[O-])CC2)C1	REAL300004455642	1	55	0.0	-74.88	404.60	9.74	-65.14
CC1CCC[N@H+](CCCCNC(=O)CC2=CC=C(C(=O)[O-])C=C2)C1	REAL300004455643	0	52	0.0	-85.25	403.14	10.18	-75.07
CC1CCC[N@@H+](CCCCNC(=O)CC2=CC=C(C(=O)[O-])C=C2)C1	REAL300004455643	1	52	0.0	-84.92	396.41	10.19	-74.73
CC1CCC[N@H+](CCCCNC(=O)CN2C=C(C(=O)[O-])N=N2)C1	REAL300004455644	0	48	0.0	-87.37	380.32	6.15	-81.22
CC1CCC[N@@H+](CCCCNC(=O)CN2C=C(C(=O)[O-])N=N2)C1	REAL300004455644	1	48	0.0	-87.34	380.33	6.15	-81.19
CC1=NC(C(=O)NCCCC[N@H+]2CCCC(C)C2)=CC=C1C(=O)[O-]	REAL300004455645	0	51	0.0	-65.69	385.41	8.30	-57.39
CC1=NC(C(=O)NCCCC[N@@H+]2CCCC(C)C2)=CC=C1C(=O)[O-]	REAL300004455645	1	51	0.0	-66.24	392.15	8.28	-57.96
CC1CCC[N@H+](CCCCNC(=O)C2=CC(Br)=CC(C(=O)[O-])=C2)C1	REAL300004455646	0	49	0.0	-77.86	399.76	10.09	-67.77
CC1CCC[N@@H+](CCCCNC(=O)C2=CC(Br)=CC(C(=O)[O-])=C2)C1	REAL300004455646	1	49	0.0	-77.40	393.03	10.11	-67.29
CC1CCC[N@H+](CCCCNC(=O)C2=CC=C(C(=O)[O-])C=C2)C1	REAL300004455647	0	49	0.0	-75.27	378.47	9.51	-65.76
CC1CCC[N@@H+](CCCCNC(=O)C2=CC=C(C(=O)[O-])C=C2)C1	REAL300004455647	1	49	0.0	-75.27	378.48	9.51	-65.76
CC1CCC[N@H+](CCCCNC(=O)[C@H]2CC[C@@H](C(=O)[O-])C2)C1	REAL300004455648	0	52	0.0	-79.76	386.13	9.04	-70.72
CC1CCC[N@@H+](CCCCNC(=O)[C@H]2CC[C@@H](C(=O)[O-])C2)C1	REAL300004455648	1	52	0.0	-80.40	380.19	9.05	-71.35
CC1CCC[N@H+](CCCCNC(=O)C2=CC=CC(CC(=O)[O-])=C2)C1	REAL300004455649	0	52	0.0	-79.11	400.66	10.26	-68.85
CC1CCC[N@@H+](CCCCNC(=O)C2=CC=CC(CC(=O)[O-])=C2)C1	REAL300004455649	1	52	0.0	-78.63	393.93	10.27	-68.36
CC1CCC[N@H+](CCCCNC(=O)C2=CC=CC=C2C2=CC=CC=C2C(=O)[O-])C1	REAL300004455650	0	59	0.0	-75.91	437.80	12.89	-63.02
CC1CCC[N@@H+](CCCCNC(=O)C2=CC=CC=C2C2=CC=CC=C2C(=O)[O-])C1	REAL300004455650	1	59	0.0	-75.64	437.78	12.91	-62.73
CC1CCC[N@H+](CCCCNC(=O)C2=C(CC(=O)[O-])OC=C2)C1	REAL300004455651	0	49	0.0	-78.60	380.93	8.41	-70.19
CC1CCC[N@@H+](CCCCNC(=O)C2=C(CC(=O)[O-])OC=C2)C1	REAL300004455651	1	49	0.0	-78.08	374.19	8.42	-69.66
CC1CCC[N@H+](CCCCNC(=O)C2=CC(C(=O)[O-])=CC=N2)C1	REAL300004455652	0	48	0.0	-73.91	376.07	7.78	-66.13
CC1CCC[N@@H+](CCCCNC(=O)C2=CC(C(=O)[O-])=CC=N2)C1	REAL300004455652	1	48	0.0	-73.88	376.09	7.79	-66.09
CC1CCC[N@H+](CCCCNC(=O)C23CC(C(=O)[O-])(C2)C3)C1	REAL300004455653	0	50	0.0	-73.33	381.91	9.05	-64.28
CC1CCC[N@@H+](CCCCNC(=O)C23CC(C(=O)[O-])(C2)C3)C1	REAL300004455653	1	50	0.0	-73.48	381.90	9.06	-64.42
CC1CCC[N@H+](CCCCNC(=O)CC2CCC(C(=O)[O-])CC2)C1	REAL300004455654	0	58	0.0	-70.57	414.93	10.16	-60.41
CC1CCC[N@@H+](CCCCNC(=O)CC2CCC(C(=O)[O-])CC2)C1	REAL300004455654	1	58	0.0	-79.99	416.54	10.44	-69.55
CC1CCC[N@H+](CCCCNC(=O)C23CCC(C(=O)[O-])(CC2)C3)C1	REAL300004455655	0	56	0.0	-82.04	405.60	9.87	-72.17
CC1CCC[N@@H+](CCCCNC(=O)C23CCC(C(=O)[O-])(CC2)C3)C1	REAL300004455655	1	56	0.0	-82.51	412.39	9.87	-72.64
CC1CCC[N@H+](CCCCNC(=O)C23CCC(C(=O)[O-])(CC2)CC3)C1	REAL300004455656	0	59	0.0	-76.02	415.32	10.41	-65.61
CC1CCC[N@@H+](CCCCNC(=O)C23CCC(C(=O)[O-])(CC2)CC3)C1	REAL300004455656	1	59	0.0	-76.00	415.29	10.42	-65.58
CC1CCC[N@H+](CCCCNC(=O)CC(C)(C)CC(=O)[O-])C1	REAL300004455657	0	54	0.0	-73.80	387.63	8.92	-64.88
CC1CCC[N@@H+](CCCCNC(=O)CC(C)(C)CC(=O)[O-])C1	REAL300004455657	1	54	0.0	-73.44	380.90	8.94	-64.50
CC1CCC[N@H+](CCCCNC(=O)C2=CC=NC3=C(C(=O)[O-])C=NN32)C1	REAL300004455658	0	51	0.0	-76.57	393.61	8.81	-67.76
CC1CCC[N@@H+](CCCCNC(=O)C2=CC=NC3=C(C(=O)[O-])C=NN32)C1	REAL300004455658	1	51	0.0	-77.21	400.35	8.80	-68.41
CC1CCC[N@H+](CCCCNC(=O)C2=C(CC(=O)[O-])C3=CC=CC=C3N2)C1	REAL300004455659	0	56	0.0	-83.24	423.89	10.22	-73.02
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CC1CCC[N@@H+](CCCCNC(=O)C2(C(=O)[O-])CCCC2)C1	REAL300004455660	1	52	0.0	-61.73	382.70	9.15	-52.58
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CC1CCC[N@H+](CCCCNC(=O)C2(C(=O)[O-])CC3(CCC3)C2)C1	REAL300004455666	0	56	0.0	-58.58	402.89	10.22	-48.36
CC1CCC[N@@H+](CCCCNC(=O)C2(C(=O)[O-])CC3(CCC3)C2)C1	REAL300004455666	1	56	0.0	-59.05	409.40	10.21	-48.84
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CC1CCC[N@@H+](CCCCNC(=O)C2=CC=C(OCC(=O)[O-])C=C2)C1	REAL300004455667	1	53	0.0	-75.02	409.49	9.77	-65.25
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CC1CCC[N@@H+](CCCCNC(=O)C2CC(C(=O)[O-])=NN2C2=CC=CC=C2)C1	REAL300004455668	1	58	0.0	-83.71	446.85	10.07	-73.64
CC1CCC[N@H+](CCCCNC(=O)CCSCC(=O)[O-])C1	REAL300004455669	0	49	0.0	-72.65	388.31	8.69	-63.96
CC1CCC[N@@H+](CCCCNC(=O)CCSCC(=O)[O-])C1	REAL300004455669	1	49	0.0	-72.71	388.32	8.69	-64.02
CC1CCC[N@H+](CCCCNC(=O)C2=CC=C(C(=O)[O-])C=N2)C1	REAL300004455670	0	48	0.0	-66.22	375.88	7.76	-58.46
CC1CCC[N@@H+](CCCCNC(=O)C2=CC=C(C(=O)[O-])C=N2)C1	REAL300004455670	1	48	0.0	-66.24	375.89	7.76	-58.48
CC1CCC[N@H+](CCCCNC(=O)C2=CC(C(=O)[O-])=NN2C)C1	REAL300004455671	0	49	0.0	-73.77	380.92	7.15	-66.62
CC1CCC[N@@H+](CCCCNC(=O)C2=CC(C(=O)[O-])=NN2C)C1	REAL300004455671	1	49	0.0	-73.76	380.93	7.15	-66.61
C[C@@H]1C[C@H](C(=O)NCCCC[N@@H+]2CCCC(C)C2)O[C@H]1C(=O)[O-]	REAL300004455672	0	53	0.0	-81.53	400.86	9.01	-72.52
C[C@@H]1C[C@H](C(=O)NCCCC[N@H+]2CCCC(C)C2)O[C@H]1C(=O)[O-]	REAL300004455672	1	53	0.0	-81.51	400.75	9.00	-72.51
CC1CCC[N@H+](CCCCNC(=O)C(C)(C)CCC(=O)[O-])C1	REAL300004455673	0	54	0.0	-79.48	396.44	9.05	-70.43
CC1CCC[N@@H+](CCCCNC(=O)C(C)(C)CCC(=O)[O-])C1	REAL300004455673	1	54	0.0	-79.51	396.45	9.05	-70.46
CC1CCC[N@H+](CCCCNC(=O)C2=CC=C(CC(=O)[O-])C=C2)C1	REAL300004455674	0	52	0.0	-72.77	400.66	10.27	-62.50
CC1CCC[N@@H+](CCCCNC(=O)C2=CC=C(CC(=O)[O-])C=C2)C1	REAL300004455674	1	52	0.0	-72.74	400.67	10.27	-62.47
CC1CCC[N@H+](CCCCNC(=O)C2=CC=C(C=CC(=O)[O-])C=C2)C1	REAL300004455675	0	53	0.0	-76.54	410.55	10.78	-65.76
CC1CCC[N@@H+](CCCCNC(=O)C2=CC=C(C=CC(=O)[O-])C=C2)C1	REAL300004455675	1	53	0.0	-76.56	410.57	10.80	-65.76
CC1CCC[N@H+](CCCCNC(=O)C=CC2=CC(C(=O)[O-])=CO2)C1	REAL300004455676	0	50	0.0	-75.55	397.55	8.94	-66.61
CC1CCC[N@@H+](CCCCNC(=O)C=CC2=CC(C(=O)[O-])=CO2)C1	REAL300004455676	1	50	0.0	-75.06	390.81	8.95	-66.11
CC1CCC[N@H+](CCCCNC(=O)C2=CC=CC=C2CCC(=O)[O-])C1	REAL300004455677	0	55	0.0	-81.09	406.74	11.03	-70.06
CC1CCC[N@@H+](CCCCNC(=O)C2=CC=CC=C2CCC(=O)[O-])C1	REAL300004455677	1	55	0.0	-81.10	406.77	11.04	-70.06
CC1CCC[N@H+](CCCCNC(=O)C=CC2=CC=C(C(=O)[O-])O2)C1	REAL300004455678	0	50	0.0	-71.90	399.08	9.31	-62.59
CC1CCC[N@@H+](CCCCNC(=O)C=CC2=CC=C(C(=O)[O-])O2)C1	REAL300004455678	1	50	0.0	-71.91	399.09	9.31	-62.60
CC1CCC[N@H+](CCCCNC(=O)[C@H]2CC[C@@H](C(=O)[O-])C2)C1	REAL300004455679	0	52	0.0	-79.76	386.13	9.04	-70.72
CC1CCC[N@@H+](CCCCNC(=O)[C@H]2CC[C@@H](C(=O)[O-])C2)C1	REAL300004455679	1	52	0.0	-80.40	380.19	9.05	-71.35
CC1=CC=C(C(=O)NCCCC[N@H+]2CCCC(C)C2)C=C1C(=O)[O-]	REAL300004455680	0	52	0.0	-84.63	394.45	10.03	-74.60
CC1=CC=C(C(=O)NCCCC[N@@H+]2CCCC(C)C2)C=C1C(=O)[O-]	REAL300004455680	1	52	0.0	-85.88	391.78	10.14	-75.74
CC1CCC[N@H+](CCCCNC(=O)C2=CN=CC(C(=O)[O-])=C2)C1	REAL300004455681	0	48	0.0	-77.21	373.64	7.70	-69.51
CC1CCC[N@@H+](CCCCNC(=O)C2=CN=CC(C(=O)[O-])=C2)C1	REAL300004455681	1	48	0.0	-76.79	366.90	7.71	-69.08
CC1=NC=C(C(=O)[O-])C=C1C(=O)NCCCC[N@H+]1CCCC(C)C1	REAL300004455682	0	51	0.0	-62.65	383.19	8.37	-54.28
CC1=NC=C(C(=O)[O-])C=C1C(=O)NCCCC[N@@H+]1CCCC(C)C1	REAL300004455682	1	51	0.0	-62.64	383.19	8.37	-54.27
CC1CCC[N@H+](CCCCNC(=O)CN2C=CC(C(=O)[O-])=N2)C1	REAL300004455683	0	49	0.0	-94.09	384.57	7.66	-86.43
CC1CCC[N@@H+](CCCCNC(=O)CN2C=CC(C(=O)[O-])=N2)C1	REAL300004455683	1	49	0.0	-94.11	384.59	7.66	-86.45
CC1CCC[N@H+](CCCCNC(=O)CCCN2C=CC(C(=O)[O-])=N2)C1	REAL300004455684	0	55	0.0	-94.02	428.16	9.03	-84.99
CC1CCC[N@@H+](CCCCNC(=O)CCCN2C=CC(C(=O)[O-])=N2)C1	REAL300004455684	1	55	0.0	-94.06	428.17	9.03	-85.03
CC1CCC[N@H+](CCCCNC(=O)[C@H]2CC[C@@H](CCC(=O)[O-])O2)C1	REAL300004455685	0	56	0.0	-82.86	415.30	9.43	-73.43
CC1CCC[N@@H+](CCCCNC(=O)[C@H]2CC[C@@H](CCC(=O)[O-])O2)C1	REAL300004455685	1	56	0.0	-82.68	415.58	9.47	-73.21
CC1CCC[N@H+](CCCCNC(=O)CC[C@@H]2C[C@H](C(=O)[O-])CO2)C1	REAL300004455686	0	56	0.0	-74.42	420.67	8.30	-66.12
CC1CCC[N@@H+](CCCCNC(=O)CC[C@@H]2C[C@H](C(=O)[O-])CO2)C1	REAL300004455686	1	56	0.0	-74.40	420.69	8.30	-66.10
CC1=C(C(=O)NCCCC[N@H+]2CCCC(C)C2)OC(C(=O)[O-])=C1	REAL300004455687	0	49	0.0	-64.97	382.71	8.57	-56.40
CC1=C(C(=O)NCCCC[N@@H+]2CCCC(C)C2)OC(C(=O)[O-])=C1	REAL300004455687	1	49	0.0	-64.35	375.98	8.59	-55.76
CC1CCC[N@H+](CCCCNC(=O)[C@@H]2C3C=CC(CC3)[C@@H]2C(=O)[O-])C1	REAL300004455688	0	57	0.0	-55.25	394.76	10.85	-44.40
CC1CCC[N@@H+](CCCCNC(=O)[C@@H]2C3C=CC(CC3)[C@@H]2C(=O)[O-])C1	REAL300004455688	1	57	0.0	-64.74	409.87	10.54	-54.20
CC1CCC[N@H+](CCCCNC(=O)[C@H]2CCCC[C@H]2C(=O)[O-])C1	REAL300004455689	0	55	0.0	-77.02	385.12	10.28	-66.74
CC1CCC[N@@H+](CCCCNC(=O)[C@H]2CCCC[C@H]2C(=O)[O-])C1	REAL300004455689	1	55	0.0	-77.25	391.87	10.26	-66.99
CC1CCC[N@H+](CCCCNC(=O)CN2CCCC(C(=O)[O-])C2)C1	REAL300004455690	1	57	0.0	-73.43	418.37	7.56	-65.87
CC1CCC[N@@H+](CCCCNC(=O)CN2CCCC(C(=O)[O-])C2)C1	REAL300004455690	1	57	0.0	-73.48	418.38	7.56	-65.92
CC1CCC[N@H+](CCCCNC(=O)C2(C(=O)[O-])CC2C2=CC=CC=C2)C1	REAL300004455691	0	56	0.0	-58.72	420.76	11.36	-47.36
CC1CCC[N@@H+](CCCCNC(=O)C2(C(=O)[O-])CC2C2=CC=CC=C2)C1	REAL300004455691	1	56	0.0	-56.28	418.41	11.33	-44.95
CC1CCC[N@H+](CCCCNC(=O)C2=C(CC(=O)[O-])C3=CC=CC=C3N2)C1	REAL300004455692	0	56	0.0	-83.24	423.89	10.22	-73.02
CC1CCC[N@@H+](CCCCNC(=O)C2=C(CC(=O)[O-])C3=CC=CC=C3N2)C1	REAL300004455692	1	56	0.0	-83.37	423.89	10.22	-73.15
CC1CCC[N@H+](CCCCNC(=O)CN2C=C(C(=O)[O-])C3=CC=CC=C32)C1	REAL300004455693	0	56	0.0	-93.75	436.50	11.62	-82.13
CC1CCC[N@@H+](CCCCNC(=O)CN2C=C(C(=O)[O-])C3=CC=CC=C32)C1	REAL300004455693	1	56	0.0	-93.76	436.51	11.62	-82.14
CC1CCC[N@H+](CCCCNC(=O)C2CC3(CC3C(=O)[O-])C2)C1	REAL300004455694	0	53	0.0	-68.45	400.87	9.84	-58.61
CC1CCC[N@@H+](CCCCNC(=O)C2CC3(CC3C(=O)[O-])C2)C1	REAL300004455694	1	53	0.0	-71.02	394.12	9.84	-61.18
CC(C)[C@@]1(C(=O)[O-])C[C@@H]1C(=O)NCCCC[N@@H+]1CCCC(C)C1	REAL300004455695	0	55	0.0	-76.84	411.71	10.55	-66.29
CC(C)[C@@]1(C(=O)[O-])C[C@@H]1C(=O)NCCCC[N@H+]1CCCC(C)C1	REAL300004455695	1	55	0.0	-82.09	410.22	10.27	-71.82
CC1=CC=C(C(=O)[O-])C=C1C(=O)NCCCC[N@H+]1CCCC(C)C1	REAL300004455696	0	52	0.0	-64.67	387.78	10.19	-54.48
CC1=CC=C(C(=O)[O-])C=C1C(=O)NCCCC[N@@H+]1CCCC(C)C1	REAL300004455696	1	52	0.0	-64.66	387.77	10.19	-54.47
CC1CCC[N@H+](CCCCNC(=O)C2CC(C)(C(=O)[O-])C2)C1	REAL300004455697	0	52	0.0	-78.92	383.12	8.96	-69.96
CC1CCC[N@@H+](CCCCNC(=O)C2CC(C)(C(=O)[O-])C2)C1	REAL300004455697	1	52	0.0	-78.55	383.16	8.96	-69.59
CC1CCC[N@H+](CCCCNC(=O)C2=C(C(=O)[O-])SC=C2)C1	REAL300004455698	0	46	0.0	-82.93	359.19	9.45	-73.48
CC1CCC[N@@H+](CCCCNC(=O)C2=C(C(=O)[O-])SC=C2)C1	REAL300004455698	1	46	0.0	-83.60	366.27	9.43	-74.17
CC1CCC[N@H+](CCCCNC(=O)C2=CC(C(=O)[O-])=NN2)C1	REAL300004455699	0	46	0.0	-79.10	355.61	5.93	-73.17
CC1CCC[N@@H+](CCCCNC(=O)C2=CC(C(=O)[O-])=NN2)C1	REAL300004455699	1	46	0.0	-79.61	362.35	5.92	-73.69
CC1=C(C(=O)[O-])C=NC=C1C(=O)NCCCC[N@H+]1CCCC(C)C1	REAL300004455700	0	51	0.0	-74.50	377.42	8.28	-66.22
CC1=C(C(=O)[O-])C=NC=C1C(=O)NCCCC[N@@H+]1CCCC(C)C1	REAL300004455700	1	51	0.0	-74.49	377.41	8.28	-66.21
CC1=CC(C(=O)[O-])=CC=C1C(=O)NCCCC[N@H+]1CCCC(C)C1	REAL300004455701	0	52	0.0	-74.63	387.76	10.19	-64.44
CC1=CC(C(=O)[O-])=CC=C1C(=O)NCCCC[N@@H+]1CCCC(C)C1	REAL300004455701	1	52	0.0	-75.19	394.52	10.17	-65.02
CC1CCC[N@H+](CCCCNC(=O)C2=CC=C(C(=O)[O-])C=C2Cl)C1	REAL300004455702	0	49	0.0	-73.97	390.96	10.00	-63.97
CC1CCC[N@@H+](CCCCNC(=O)C2=CC=C(C(=O)[O-])C=C2Cl)C1	REAL300004455702	1	49	0.0	-73.97	390.97	10.00	-63.97
CC1CCC[N@H+](CCCCNC(=O)C2CC3(CC(C(=O)[O-])C3)C2)C1	REAL300004455703	0	56	0.0	-75.14	412.41	10.36	-64.78
CC1CCC[N@@H+](CCCCNC(=O)C2CC3(CC(C(=O)[O-])C3)C2)C1	REAL300004455703	1	56	0.0	-75.10	412.39	10.36	-64.74
COC1=CC(C(=O)[O-])=NC(C(=O)NCCCC[N@@H+]2CCCC(C)C2)=C1	REAL300004455704	0	52	0.0	-61.94	399.59	7.11	-54.83
COC1=CC(C(=O)[O-])=NC(C(=O)NCCCC[N@H+]2CCCC(C)C2)=C1	REAL300004455704	1	52	0.0	-62.61	406.33	7.09	-55.52
CC1CCC[N@H+](CCCCNC(=O)C2=CC=C(C(=O)[O-])N2C)C1	REAL300004455705	0	50	0.0	-75.18	374.36	8.73	-66.45
CC1CCC[N@@H+](CCCCNC(=O)C2=CC=C(C(=O)[O-])N2C)C1	REAL300004455705	1	50	0.0	-74.84	374.34	8.72	-66.12
CC1CCC[N@H+](CCCCNC(=O)C2(C(=O)[O-])CC=CC2)C1	REAL300004455706	0	50	0.0	-61.74	374.95	9.03	-52.71
CC1CCC[N@@H+](CCCCNC(=O)C2(C(=O)[O-])CC=CC2)C1	REAL300004455706	1	50	0.0	-62.51	375.27	9.04	-53.47
CC1CCC[N@H+](CCCCNC(=O)C2=CC=C(CCC(=O)[O-])C=C2)C1	REAL300004455707	0	55	0.0	-74.48	422.06	11.07	-63.41
CC1CCC[N@@H+](CCCCNC(=O)C2=CC=C(CCC(=O)[O-])C=C2)C1	REAL300004455707	1	55	0.0	-74.54	422.07	11.07	-63.47
CC1=NNC(C(=O)NCCCC[N@H+]2CCCC(C)C2)=C1C(=O)[O-]	REAL300004455708	0	49	0.0	-78.89	374.02	7.31	-71.58
CC1=NNC(C(=O)NCCCC[N@@H+]2CCCC(C)C2)=C1C(=O)[O-]	REAL300004455708	1	49	0.0	-78.85	374.04	7.31	-71.54
CC1CCC[N@H+](CCCCNC(=O)CC2(CC(=O)[O-])CC2)C1	REAL300004455709	0	52	0.0	-67.87	385.43	9.23	-58.64
CC1CCC[N@@H+](CCCCNC(=O)CC2(CC(=O)[O-])CC2)C1	REAL300004455709	1	52	0.0	-67.57	392.45	9.23	-58.34
CC1CCC[N@H+](CCCCNC(=O)C2=CSC(C(=O)[O-])=N2)C1	REAL300004455710	0	45	0.0	-61.38	361.41	6.66	-54.72
CC1CCC[N@@H+](CCCCNC(=O)C2=CSC(C(=O)[O-])=N2)C1	REAL300004455710	1	45	0.0	-62.05	368.16	6.63	-55.42
CC1=C(C(=O)NCCCC[N@H+]2CCCC(C)C2)C=C(C(=O)[O-])S1	REAL300004455711	0	49	0.0	-66.07	387.74	9.33	-56.74
CC1=C(C(=O)NCCCC[N@@H+]2CCCC(C)C2)C=C(C(=O)[O-])S1	REAL300004455711	1	49	0.0	-65.42	381.00	9.35	-56.07
CC1CCC[N@H+](CCCCNC(=O)C2=CC3=C(SC(C(=O)[O-])=C3)S2)C1	REAL300004455712	0	49	0.0	-75.43	401.55	10.09	-65.34
CC1CCC[N@@H+](CCCCNC(=O)C2=CC3=C(SC(C(=O)[O-])=C3)S2)C1	REAL300004455712	1	49	0.0	-76.00	408.30	10.07	-65.93
COC1=CC(C(=O)[O-])=C(Cl)C(C(=O)NCCCC[N@@H+]2CCCC(C)C2)=C1	REAL300004455713	0	53	0.0	-77.84	409.45	9.19	-68.65
COC1=CC(C(=O)[O-])=C(Cl)C(C(=O)NCCCC[N@H+]2CCCC(C)C2)=C1	REAL300004455713	1	53	0.0	-77.82	409.45	9.20	-68.62
CC1=C(C(=O)[O-])C=CC(F)=C1C(=O)NCCCC[N@H+]1CCCC(C)C1	REAL300004455714	0	52	0.0	-69.13	406.52	9.90	-59.23
CC1=C(C(=O)[O-])C=CC(F)=C1C(=O)NCCCC[N@@H+]1CCCC(C)C1	REAL300004455714	1	52	0.0	-68.22	399.52	9.92	-58.30
CC1CCC[N@H+](CCCCNC(=O)C2=CC3=C(C(=O)[O-])C=CC=C3S2)C1	REAL300004455715	0	52	0.0	-84.10	406.91	10.79	-73.31
CC1CCC[N@@H+](CCCCNC(=O)C2=CC3=C(C(=O)[O-])C=CC=C3S2)C1	REAL300004455715	1	52	0.0	-84.08	406.91	10.79	-73.29
CC1CCC[N@H+](CCCCNC(=O)CCC2=CC=CN=C2C(=O)[O-])C1	REAL300004455716	0	54	0.0	-78.07	412.07	8.95	-69.12
CC1CCC[N@@H+](CCCCNC(=O)CCC2=CC=CN=C2C(=O)[O-])C1	REAL300004455716	1	54	0.0	-77.43	405.34	8.97	-68.46
CC1CCC[N@H+](CCCCNC(=O)C23CC(C(=O)[O-])(C2)CO3)C1	REAL300004455717	0	51	0.0	-68.77	381.82	7.07	-61.70
CC1CCC[N@@H+](CCCCNC(=O)C23CC(C(=O)[O-])(C2)CO3)C1	REAL300004455717	1	51	0.0	-69.28	388.55	7.06	-62.22
CC1CCC[N@H+](CCCCNC(=O)/C=C/C2=CC=C(C(=O)[O-])C=C2)C1	REAL300004455718	0	53	0.0	-78.86	413.00	10.69	-68.17
CC1CCC[N@@H+](CCCCNC(=O)/C=C/C2=CC=C(C(=O)[O-])C=C2)C1	REAL300004455718	1	53	0.0	-78.85	413.01	10.69	-68.16
CC1CCC[N@H+](CCCCNC(=O)C2(C(=O)[O-])CC3(CCC3)C2)C1	REAL300004455719	0	56	0.0	-58.58	402.89	10.22	-48.36
CC1CCC[N@@H+](CCCCNC(=O)C2(C(=O)[O-])CC3(CCC3)C2)C1	REAL300004455719	1	56	0.0	-59.05	409.40	10.21	-48.84
CC1CCC[N@H+](CCCCNC(=O)C2=C(C(=O)[O-])C=NN2C)C1	REAL300004455720	0	49	0.0	-73.31	377.72	6.93	-66.38
CC1CCC[N@@H+](CCCCNC(=O)C2=C(C(=O)[O-])C=NN2C)C1	REAL300004455720	1	49	0.0	-74.13	384.46	6.91	-67.22
CC1CCC[N@H+](CCCCNC(=O)C2=CC3=C(N2)C(C(=O)[O-])=CS3)C1	REAL300004455721	0	50	0.0	-66.48	396.91	8.53	-57.95
CC1CCC[N@@H+](CCCCNC(=O)C2=CC3=C(N2)C(C(=O)[O-])=CS3)C1	REAL300004455721	1	50	0.0	-66.49	396.91	8.53	-57.96
CC1CCC[N@H+](CCCCNC(=O)C2=CC3=C(C=C(C(=O)[O-])S3)N2)C1	REAL300004455722	0	50	0.0	-76.20	403.83	8.64	-67.56
CC1CCC[N@@H+](CCCCNC(=O)C2=CC3=C(C=C(C(=O)[O-])S3)N2)C1	REAL300004455722	1	50	0.0	-75.63	397.10	8.66	-66.97
CC1CCC[N@H+](CCCCNC(=O)C2=CC3=C(N2)C(C(=O)[O-])=CO3)C1	REAL300004455723	0	50	0.0	-67.81	388.27	7.66	-60.15
CC1CCC[N@@H+](CCCCNC(=O)C2=CC3=C(N2)C(C(=O)[O-])=CO3)C1	REAL300004455723	1	50	0.0	-67.84	388.27	7.66	-60.18
CC1=C(C(=O)[O-])C=CC=C1C(=O)NCCCC[N@H+]1CCCC(C)C1	REAL300004455724	0	52	0.0	-81.89	388.64	10.05	-71.84
CC1=C(C(=O)[O-])C=CC=C1C(=O)NCCCC[N@@H+]1CCCC(C)C1	REAL300004455724	1	52	0.0	-81.89	388.65	10.05	-71.84
CC1CCC[N@H+](CCCCNC(=O)C=CC2=CC=C(C(=O)[O-])N=C2)C1	REAL300004455725	0	52	0.0	-80.24	408.77	8.91	-71.33
CC1CCC[N@@H+](CCCCNC(=O)C=CC2=CC=C(C(=O)[O-])N=C2)C1	REAL300004455725	1	52	0.0	-79.78	402.04	8.93	-70.85
C=C1CCC1(C(=O)[O-])C(=O)NCCCC[N@H+]1CCCC(C)C1	REAL300004455726	0	50	0.0	-60.34	378.70	8.96	-51.38
C=C1CCC1(C(=O)[O-])C(=O)NCCCC[N@@H+]1CCCC(C)C1	REAL300004455726	1	50	0.0	-59.84	371.93	8.99	-50.85
CC1CCC[N@H+](CCCCNC(=O)C2=CC(C(=O)[O-])=CS2)C1	REAL300004455727	0	46	0.0	-80.08	371.69	8.51	-71.57
CC1CCC[N@@H+](CCCCNC(=O)C2=CC(C(=O)[O-])=CS2)C1	REAL300004455727	1	46	0.0	-79.63	364.96	8.52	-71.11
CC1CCC[N@H+](CCCCNC(=O)[C@@H]2[C@H]3CC[C@H](O3)[C@@H]2C(=O)[O-])C1	REAL300004455728	0	54	0.0	-72.03	398.71	7.86	-64.17
CC1CCC[N@@H+](CCCCNC(=O)[C@@H]2[C@H]3CC[C@H](O3)[C@@H]2C(=O)[O-])C1	REAL300004455728	1	54	0.0	-71.98	391.86	7.88	-64.10
CC1CCC[N@H+](CCCCNC(=O)C2=CC=CC3=C(C(=O)[O-])C=CC=C23)C1	REAL300004455729	0	55	0.0	-80.82	407.75	11.58	-69.24
CC1CCC[N@@H+](CCCCNC(=O)C2=CC=CC3=C(C(=O)[O-])C=CC=C23)C1	REAL300004455729	1	55	0.0	-80.82	407.74	11.58	-69.24
CC(C)[C@]1(C(=O)NCCCC[N@@H+]2CCCC(C)C2)C[C@H]1C(=O)[O-]	REAL300004455730	0	55	0.0	-66.97	408.24	9.48	-57.49
CC(C)[C@]1(C(=O)NCCCC[N@H+]2CCCC(C)C2)C[C@H]1C(=O)[O-]	REAL300004455730	1	55	0.0	-66.93	408.22	9.48	-57.45
CC1=CC(C(=O)[O-])=CC=C1CC(=O)NCCCC[N@H+]1CCCC(C)C1	REAL300004455731	0	55	0.0	-86.18	413.12	10.66	-75.52
CC1=CC(C(=O)[O-])=CC=C1CC(=O)NCCCC[N@@H+]1CCCC(C)C1	REAL300004455731	1	55	0.0	-86.56	419.85	10.63	-75.93
CC1CCC[N@H+](CCCCNC(=O)CC2=CC(C(=O)[O-])=CS2)C1	REAL300004455732	0	49	0.0	-82.37	387.96	9.33	-73.04
CC1CCC[N@@H+](CCCCNC(=O)CC2=CC(C(=O)[O-])=CS2)C1	REAL300004455732	1	49	0.0	-82.31	387.96	9.33	-72.98
CC1CCC[N@H+](CCCCNC(=O)CC2=CC=C(C(=O)[O-])C(F)=C2)C1	REAL300004455733	0	52	0.0	-88.04	407.69	10.20	-77.84
CC1CCC[N@@H+](CCCCNC(=O)CC2=CC=C(C(=O)[O-])C(F)=C2)C1	REAL300004455733	1	52	0.0	-88.05	407.70	10.21	-77.84
CC1CCC[N@H+](CCCCNC(=O)[C@H]2[C@@H](C(=O)[O-])C2(C)C)C1	REAL300004455734	0	52	0.0	-70.70	378.39	9.05	-61.65
CC1CCC[N@@H+](CCCCNC(=O)[C@H]2[C@@H](C(=O)[O-])C2(C)C)C1	REAL300004455734	1	52	0.0	-71.06	378.39	9.05	-62.01
CC1CCC[N@H+](CCCCNC(=O)C2=C3CCCCC3=C(C(=O)[O-])S2)C1	REAL300004455735	0	56	0.0	-69.56	427.49	11.03	-58.53
CC1CCC[N@@H+](CCCCNC(=O)C2=C3CCCCC3=C(C(=O)[O-])S2)C1	REAL300004455735	1	56	0.0	-68.97	420.76	11.05	-57.92
CC1CCC[N@H+](CCCCNC(=O)C23CCC(C(=O)[O-])(CC2)CC3)C1	REAL300004455736	0	59	0.0	-76.02	415.32	10.41	-65.61
CC1CCC[N@@H+](CCCCNC(=O)C23CCC(C(=O)[O-])(CC2)CC3)C1	REAL300004455736	1	59	0.0	-76.00	415.29	10.42	-65.58
CCN1CC[NH+](CCCCNC(=O)C2=CC=C(C(=O)[O-])C=C2)CC1	REAL300004455737	0	51	0.0	-76.21	392.23	7.14	-69.07
CC[NH+]1CCN(CCCCNC(=O)C2=CC=C(C(=O)[O-])C=C2)CC1	REAL300004455737	1	51	0.0	-72.97	391.73	7.11	-65.86
CCN1CC[NH+](CCCCNC(=O)C2=CC=CC(OCC(=O)[O-])=C2)CC1	REAL300004455738	0	55	0.0	-83.25	423.32	7.40	-75.85
CC[NH+]1CCN(CCCCNC(=O)C2=CC=CC(OCC(=O)[O-])=C2)CC1	REAL300004455738	1	55	0.0	-79.74	422.82	7.37	-72.37
CCN1CC[NH+](CCCCNC(=O)C2=CC=CC(C(=O)[O-])=C2)CC1	REAL300004455739	0	51	0.0	-86.16	392.25	7.13	-79.03
CC[NH+]1CCN(CCCCNC(=O)C2=CC=CC(C(=O)[O-])=C2)CC1	REAL300004455739	1	51	0.0	-82.69	391.74	7.10	-75.59
CCN1CC[NH+](CCCCNC(=O)C2=CC=C(C(=O)[O-])S2)CC1	REAL300004455740	0	48	0.0	-69.67	386.54	6.30	-63.37
CC[NH+]1CCN(CCCCNC(=O)C2=CC=C(C(=O)[O-])S2)CC1	REAL300004455740	1	48	0.0	-67.52	385.37	6.16	-61.36
CCN1CC[NH+](CCCCNC(=O)C2=CC=CC(C(=O)[O-])=N2)CC1	REAL300004455741	0	50	0.0	-65.48	390.36	5.41	-60.07
CC[NH+]1CCN(CCCCNC(=O)C2=CC=CC(C(=O)[O-])=N2)CC1	REAL300004455741	1	50	0.0	-66.77	389.85	5.38	-61.39
CCN1CC[NH+](CCCCNC(=O)C2=CC=CC=C2SC(C)C(=O)[O-])CC1	REAL300004455742	0	58	0.0	-83.36	444.99	8.88	-74.48
CC[NH+]1CCN(CCCCNC(=O)C2=CC=CC=C2SC(C)C(=O)[O-])CC1	REAL300004455742	1	58	0.0	-81.75	444.56	8.86	-72.89
CCN1CC[NH+](CCCCNC(=O)CCC2=CC=C(C(=O)[O-])C=C2)CC1	REAL300004455743	0	57	0.0	-80.17	438.31	8.62	-71.55
CC[NH+]1CCN(CCCCNC(=O)CCC2=CC=C(C(=O)[O-])C=C2)CC1	REAL300004455743	1	57	0.0	-77.52	437.81	8.59	-68.93
CCN1CC[NH+](CCCCNC(=O)C2=CC=NC(C(=O)[O-])=C2)CC1	REAL300004455744	0	50	0.0	-88.22	388.33	5.37	-82.85
CC[NH+]1CCN(CCCCNC(=O)C2=CC=NC(C(=O)[O-])=C2)CC1	REAL300004455744	1	50	0.0	-84.29	387.83	5.34	-78.95
CCN1CC[NH+](CCCCNC(=O)C=CC2=CC=C(C(=O)[O-])C=C2)CC1	REAL300004455745	0	55	0.0	-79.77	426.76	8.33	-71.44
CC[NH+]1CCN(CCCCNC(=O)C=CC2=CC=C(C(=O)[O-])C=C2)CC1	REAL300004455745	1	55	0.0	-76.82	426.26	8.29	-68.53
CCN1CC[NH+](CCCCNC(=O)C2=CC(C(=O)[O-])=CC([N+](=O)[O-])=C2)CC1	REAL300004455746	0	53	0.0	-76.40	420.40	7.79	-68.61
CC[NH+]1CCN(CCCCNC(=O)C2=CC(C(=O)[O-])=CC([N+](=O)[O-])=C2)CC1	REAL300004455746	1	53	0.0	-62.01	419.90	7.77	-54.24
CCN1CC[NH+](CCCCNC(=O)C2=CC(C(=O)[O-])=CC([N+](=O)[O-])=C2)CC1	REAL300004455747	0	53	0.0	-76.40	420.40	7.79	-68.61
CC[NH+]1CCN(CCCCNC(=O)C2=CC(C(=O)[O-])=CC([N+](=O)[O-])=C2)CC1	REAL300004455747	1	53	0.0	-62.01	419.90	7.77	-54.24
CCN1CC[NH+](CCCCNC(=O)C2=CC(C(=O)[O-])=NN2C2=CC=CC=C2)CC1	REAL300004455748	0	58	0.0	-91.40	449.89	8.73	-82.67
CC[NH+]1CCN(CCCCNC(=O)C2=CC(C(=O)[O-])=NN2C2=CC=CC=C2)CC1	REAL300004455748	1	58	0.0	-76.82	449.20	8.01	-68.81
CCN1CC[NH+](CCCCNC(=O)C2=CC=C(C(=O)[O-])O2)CC1	REAL300004455749	0	48	0.0	-65.63	378.67	5.53	-60.10
CC[NH+]1CCN(CCCCNC(=O)C2=CC=C(C(=O)[O-])O2)CC1	REAL300004455749	1	48	0.0	-64.78	378.17	5.50	-59.28
CCN1CC[NH+](CCCCNC(=O)CCC2=CC=CC=C2C(=O)[O-])CC1	REAL300004455750	0	57	0.0	-74.48	429.76	8.36	-66.12
CC[NH+]1CCN(CCCCNC(=O)CCC2=CC=CC=C2C(=O)[O-])CC1	REAL300004455750	1	57	0.0	-73.87	429.26	8.32	-65.55
CCN1CC[NH+](CCCCNC(=O)C2=CC(C)=C(OCC(=O)[O-])C(C)=C2)CC1	REAL300004455751	0	61	0.0	-78.35	467.33	8.96	-69.39
CC[NH+]1CCN(CCCCNC(=O)C2=CC(C)=C(OCC(=O)[O-])C(C)=C2)CC1	REAL300004455751	1	61	0.0	-74.64	466.17	8.81	-65.83
CCN1CC[NH+](CCCCNC(=O)CC2=CC=CC(C(=O)[O-])=C2)CC1	REAL300004455752	0	54	0.0	-84.51	416.41	7.77	-76.74
CC[NH+]1CCN(CCCCNC(=O)CC2=CC=CC(C(=O)[O-])=C2)CC1	REAL300004455752	1	54	0.0	-82.54	415.75	7.66	-74.88
CCN1CC[NH+](CCCCNC(=O)C2CCCC(C(=O)[O-])C2)CC1	REAL300004455753	0	57	0.0	-83.50	418.36	7.38	-76.12
CC[NH+]1CCN(CCCCNC(=O)C2CCCC(C(=O)[O-])C2)CC1	REAL300004455753	1	57	0.0	-82.35	411.33	7.18	-75.17
CCN1CC[NH+](CCCCNC(=O)C2=CC=C(C(=O)[O-])N=C2)CC1	REAL300004455754	0	50	0.0	-76.23	388.12	5.35	-70.88
CC[NH+]1CCN(CCCCNC(=O)C2=CC=C(C(=O)[O-])N=C2)CC1	REAL300004455754	1	50	0.0	-73.18	386.95	5.21	-67.97
CCN1CC[NH+](CCCCNC(=O)C2=CC=C(C(=O)[O-])C=N2)CC1	REAL300004455755	0	50	0.0	-67.18	389.65	5.40	-61.78
CC[NH+]1CCN(CCCCNC(=O)C2=CC=C(C(=O)[O-])C=N2)CC1	REAL300004455755	1	50	0.0	-65.21	389.14	5.37	-59.84
CCN1CC[NH+](CCCCNC(=O)CC(C)(C)CC(=O)[O-])CC1	REAL300004455756	0	56	0.0	-74.77	401.40	6.56	-68.21
CC[NH+]1CCN(CCCCNC(=O)CC(C)(C)CC(=O)[O-])CC1	REAL300004455756	1	56	0.0	-72.62	400.90	6.53	-66.09
CCN1CC[NH+](CCCCNC(=O)C2=CC=C(C(=O)[O-])C=C2F)CC1	REAL300004455757	0	51	0.0	-76.50	396.76	7.21	-69.29
CC[NH+]1CCN(CCCCNC(=O)C2=CC=C(C(=O)[O-])C=C2F)CC1	REAL300004455757	1	51	0.0	-72.67	395.60	7.07	-65.60
CCN1CC[NH+](CCCCNC(=O)C2=CN=C(C(=O)[O-])C=N2)CC1	REAL300004455758	0	49	0.0	-69.52	385.23	3.53	-65.99
CC[NH+]1CCN(CCCCNC(=O)C2=CN=C(C(=O)[O-])C=N2)CC1	REAL300004455758	1	49	0.0	-66.97	384.06	3.39	-63.58
CCN1CC[NH+](CCCCNC(=O)[C@H]2CC[C@H](C(=O)[O-])CC2)CC1	REAL300004455759	0	57	0.0	-75.78	418.36	7.38	-68.40
CC[NH+]1CCN(CCCCNC(=O)[C@H]2CC[C@H](C(=O)[O-])CC2)CC1	REAL300004455759	1	57	0.0	-73.13	416.71	7.21	-65.92
CCN1CC[NH+](CCCCNC(=O)C2CCC(C(=O)[O-])CC2)CC1	REAL300004455760	0	57	0.0	-79.87	411.84	7.22	-72.65
CC[NH+]1CCN(CCCCNC(=O)C2CCC(C(=O)[O-])CC2)CC1	REAL300004455760	1	57	0.0	-73.09	417.86	7.35	-65.74
CCN1CC[NH+](CCCCNC(=O)CC2=CC=C(C(=O)[O-])C=C2)CC1	REAL300004455761	0	54	0.0	-86.26	416.91	7.81	-78.45
CC[NH+]1CCN(CCCCNC(=O)CC2=CC=C(C(=O)[O-])C=C2)CC1	REAL300004455761	1	54	0.0	-83.22	416.41	7.78	-75.44
CCN1CC[NH+](CCCCNC(=O)CN2C=C(C(=O)[O-])N=N2)CC1	REAL300004455762	0	50	0.0	-88.30	394.06	3.79	-84.51
CC[NH+]1CCN(CCCCNC(=O)CN2C=C(C(=O)[O-])N=N2)CC1	REAL300004455762	1	50	0.0	-84.89	392.90	3.65	-81.24
CCN1CC[NH+](CCCCNC(=O)C2=CC=C(C(=O)[O-])C(C)=N2)CC1	REAL300004455763	0	53	0.0	-67.20	405.91	5.92	-61.28
CC[NH+]1CCN(CCCCNC(=O)C2=CC=C(C(=O)[O-])C(C)=N2)CC1	REAL300004455763	1	53	0.0	-65.11	405.41	5.89	-59.22
CCN1CC[NH+](CCCCNC(=O)C2=CC=C(C(=O)[O-])C=C2)CC1	REAL300004455764	0	51	0.0	-76.21	392.23	7.14	-69.07
CC[NH+]1CCN(CCCCNC(=O)C2=CC=C(C(=O)[O-])C=C2)CC1	REAL300004455764	1	51	0.0	-72.97	391.73	7.11	-65.86
CCN1CC[NH+](CCCCNC(=O)[C@H]2CC[C@@H](C(=O)[O-])C2)CC1	REAL300004455765	0	54	0.0	-81.02	398.32	6.53	-74.49
CC[NH+]1CCN(CCCCNC(=O)[C@H]2CC[C@@H](C(=O)[O-])C2)CC1	REAL300004455765	1	54	0.0	-78.54	399.39	6.65	-71.89
CCN1CC[NH+](CCCCNC(=O)C2=CC=CC(CC(=O)[O-])=C2)CC1	REAL300004455766	0	54	0.0	-80.07	414.43	7.89	-72.18
CC[NH+]1CCN(CCCCNC(=O)C2=CC=CC(CC(=O)[O-])=C2)CC1	REAL300004455766	1	54	0.0	-77.17	413.93	7.86	-69.31
CCN1CC[NH+](CCCCNC(=O)C2=C(CC(=O)[O-])OC=C2)CC1	REAL300004455767	0	51	0.0	-79.59	394.67	6.04	-73.55
CC[NH+]1CCN(CCCCNC(=O)C2=C(CC(=O)[O-])OC=C2)CC1	REAL300004455767	1	51	0.0	-78.12	394.19	6.01	-72.11
CCN1CC[NH+](CCCCNC(=O)C2=C(CC(=O)[O-])OC=C2C)CC1	REAL300004455768	0	54	0.0	-78.10	421.53	6.67	-71.43
CC[NH+]1CCN(CCCCNC(=O)C2=C(CC(=O)[O-])OC=C2C)CC1	REAL300004455768	1	54	0.0	-78.15	421.03	6.64	-71.51
CCN1CC[NH+](CCCCNC(=O)C2=CC(C(=O)[O-])=CC=N2)CC1	REAL300004455769	0	50	0.0	-74.87	389.84	5.42	-69.45
CC[NH+]1CCN(CCCCNC(=O)C2=CC(C(=O)[O-])=CC=N2)CC1	REAL300004455769	1	50	0.0	-72.54	389.34	5.39	-67.15
CCN1CC[NH+](CCCCNC(=O)C23CC(C(=O)[O-])(C2)C3)CC1	REAL300004455770	0	52	0.0	-74.32	395.48	6.71	-67.61
CC[NH+]1CCN(CCCCNC(=O)C23CC(C(=O)[O-])(C2)C3)CC1	REAL300004455770	1	52	0.0	-71.70	395.67	6.71	-64.99
CCN1CC[NH+](CCCCNC(=O)C2(C(=O)[O-])CCC2)CC1	REAL300004455771	0	51	0.0	-60.85	379.04	6.11	-54.74
CC[NH+]1CCN(CCCCNC(=O)C2(C(=O)[O-])CCC2)CC1	REAL300004455771	1	51	0.0	-62.13	378.54	6.08	-56.05
CCN1CC[NH+](CCCCNC(=O)CC2CCC(C(=O)[O-])CC2)CC1	REAL300004455772	0	60	0.0	-74.14	429.90	7.87	-66.27
CC[NH+]1CCN(CCCCNC(=O)CC2CCC(C(=O)[O-])CC2)CC1	REAL300004455772	1	60	0.0	-78.34	435.87	7.92	-70.42
CCN1CC[NH+](CCCCNC(=O)C23CCC(C(=O)[O-])(CC2)C3)CC1	REAL300004455773	0	58	0.0	-83.72	426.21	7.52	-76.20
CC[NH+]1CCN(CCCCNC(=O)C23CCC(C(=O)[O-])(CC2)C3)CC1	REAL300004455773	1	58	0.0	-80.13	425.70	7.48	-72.65
CCN1CC[NH+](CCCCNC(=O)C23CCC(C(=O)[O-])(CC2)CC3)CC1	REAL300004455774	0	61	0.0	-77.45	435.80	8.04	-69.41
CC[NH+]1CCN(CCCCNC(=O)C23CCC(C(=O)[O-])(CC2)CC3)CC1	REAL300004455774	1	61	0.0	-74.20	435.30	8.00	-66.20
CCN1CC[NH+](CCCCNC(=O)CC(C)(C)CC(=O)[O-])CC1	REAL300004455775	0	56	0.0	-74.77	401.40	6.56	-68.21
CC[NH+]1CCN(CCCCNC(=O)CC(C)(C)CC(=O)[O-])CC1	REAL300004455775	1	56	0.0	-72.62	400.90	6.53	-66.09
CCN1CC[NH+](CCCCNC(=O)CC(C)CC(=O)[O-])CC1	REAL300004455776	0	53	0.0	-76.99	391.64	6.18	-70.81
CC[NH+]1CCN(CCCCNC(=O)CC(C)CC(=O)[O-])CC1	REAL300004455776	1	53	0.0	-75.02	391.15	6.15	-68.87
CCN1CC[NH+](CCCCNC(=O)C2=CC=NC3=C(C(=O)[O-])C=NN32)CC1	REAL300004455777	0	53	0.0	-78.10	414.11	6.43	-71.67
CC[NH+]1CCN(CCCCNC(=O)C2=CC=NC3=C(C(=O)[O-])C=NN32)CC1	REAL300004455777	1	53	0.0	-77.32	412.94	6.29	-71.03
CCN1CC[NH+](CCCCNC(=O)C2=C(CC(=O)[O-])C3=CC=CC=C3N2)CC1	REAL300004455778	0	58	0.0	-84.65	444.39	7.84	-76.81
CC[NH+]1CCN(CCCCNC(=O)C2=C(CC(=O)[O-])C3=CC=CC=C3N2)CC1	REAL300004455778	1	58	0.0	-83.52	443.89	7.81	-75.71
CCN1CC[NH+](CCCCNC(=O)C2=NOC(C(=O)[O-])=C2)CC1	REAL300004455779	0	47	0.0	-65.69	373.11	4.69	-61.00
CC[NH+]1CCN(CCCCNC(=O)C2=NOC(C(=O)[O-])=C2)CC1	REAL300004455779	1	47	0.0	-63.43	372.60	4.66	-58.77
CCN1CC[NH+](CCCCNC(=O)C2(C(=O)[O-])CCCC2)CC1	REAL300004455780	0	54	0.0	-62.85	394.04	6.74	-56.11
CC[NH+]1CCN(CCCCNC(=O)C2(C(=O)[O-])CCCC2)CC1	REAL300004455780	1	54	0.0	-63.91	395.24	6.66	-57.25
CCN1CC[NH+](CCCCNC(=O)C2=C(C)OC(C(=O)[O-])=C2)CC1	REAL300004455781	0	51	0.0	-69.73	395.37	6.27	-63.46
CC[NH+]1CCN(CCCCNC(=O)C2=C(C)OC(C(=O)[O-])=C2)CC1	REAL300004455781	1	51	0.0	-68.43	394.21	6.14	-62.29
CCN1CC[NH+](CCCCNC(=O)C2=CC(C)=C(C(=O)[O-])O2)CC1	REAL300004455782	0	51	0.0	-66.04	396.59	6.11	-59.93
CC[NH+]1CCN(CCCCNC(=O)C2=CC(C)=C(C(=O)[O-])O2)CC1	REAL300004455782	1	51	0.0	-65.27	396.09	6.08	-59.19
CCN1CC[NH+](CCCCNC(=O)CN2C=C(C(=O)[O-])C=N2)CC1	REAL300004455783	0	51	0.0	-84.56	398.99	5.27	-79.29
CC[NH+]1CCN(CCCCNC(=O)CN2C=C(C(=O)[O-])C=N2)CC1	REAL300004455783	1	51	0.0	-81.89	398.48	5.24	-76.65
CCN1CC[NH+](CCCCNC(=O)C2=CC=C(C=CC(=O)[O-])O2)CC1	REAL300004455784	0	52	0.0	-68.82	411.80	6.72	-62.10
CC[NH+]1CCN(CCCCNC(=O)C2=CC=C(C=CC(=O)[O-])O2)CC1	REAL300004455784	1	52	0.0	-67.97	410.63	6.58	-61.39
CCN1CC[NH+](CCCCNC(=O)C2(C(=O)[O-])CC3(CCC3)C2)CC1	REAL300004455785	0	58	0.0	-59.81	422.67	7.92	-51.89
CC[NH+]1CCN(CCCCNC(=O)C2(C(=O)[O-])CC3(CCC3)C2)CC1	REAL300004455785	1	58	0.0	-61.63	422.21	7.70	-53.93
CCN1CC[NH+](CCCCNC(=O)C2=CC=C(OCC(=O)[O-])C=C2)CC1	REAL300004455786	0	55	0.0	-76.12	422.74	7.38	-68.74
CC[NH+]1CCN(CCCCNC(=O)C2=CC=C(OCC(=O)[O-])C=C2)CC1	REAL300004455786	1	55	0.0	-72.72	422.08	7.27	-65.45
CCN1CC[NH+](CCCCNC(=O)CCSCC(=O)[O-])CC1	REAL300004455787	0	51	0.0	-73.61	402.07	6.32	-67.29
CC[NH+]1CCN(CCCCNC(=O)CCSCC(=O)[O-])CC1	REAL300004455787	1	51	0.0	-71.27	401.57	6.29	-64.98
CCN1CC[NH+](CCCCNC(=O)C2=CC=C(C(=O)[O-])C=N2)CC1	REAL300004455788	0	50	0.0	-67.18	389.65	5.40	-61.78
CC[NH+]1CCN(CCCCNC(=O)C2=CC=C(C(=O)[O-])C=N2)CC1	REAL300004455788	1	50	0.0	-65.21	389.14	5.37	-59.84
CCN1CC[NH+](CCCCNC(=O)COCC(=O)[O-])CC1	REAL300004455789	0	48	0.0	-80.67	371.17	4.99	-75.68
CC[NH+]1CCN(CCCCNC(=O)COCC(=O)[O-])CC1	REAL300004455789	1	48	0.0	-78.86	370.67	4.95	-73.91
CCN1CC[NH+](CCCCNC(=O)C2=CC(C(=O)[O-])=NN2C)CC1	REAL300004455790	0	51	0.0	-74.69	394.68	4.79	-69.90
CC[NH+]1CCN(CCCCNC(=O)C2=CC(C(=O)[O-])=NN2C)CC1	REAL300004455790	1	51	0.0	-72.74	393.52	4.66	-68.08
CCN1CC[NH+](CCCCNC(=O)[C@H]2C[C@@H](C)[C@H](C(=O)[O-])O2)CC1	REAL300004455791	0	55	0.0	-82.54	414.08	6.61	-75.93
CC[NH+]1CCN(CCCCNC(=O)[C@H]2C[C@@H](C)[C@H](C(=O)[O-])O2)CC1	REAL300004455791	1	55	0.0	-79.67	414.59	6.65	-73.02
CCN1CC[NH+](CCCCNC(=O)C(C)(C)CCC(=O)[O-])CC1	REAL300004455792	0	56	0.0	-80.44	410.20	6.69	-73.75
CC[NH+]1CCN(CCCCNC(=O)C(C)(C)CCC(=O)[O-])CC1	REAL300004455792	1	56	0.0	-78.01	409.71	6.66	-71.35
CCN1CC[NH+](CCCCNC(=O)C2=CC=C(CC(=O)[O-])C=C2)CC1	REAL300004455793	0	54	0.0	-73.72	413.92	7.87	-65.85
CC[NH+]1CCN(CCCCNC(=O)C2=CC=C(CC(=O)[O-])C=C2)CC1	REAL300004455793	1	54	0.0	-71.21	413.26	7.76	-63.45
CCN1CC[NH+](CCCCNC(=O)C2=CC=C(C=CC(=O)[O-])C=C2)CC1	REAL300004455794	0	55	0.0	-77.55	424.31	8.42	-69.13
CC[NH+]1CCN(CCCCNC(=O)C2=CC=C(C=CC(=O)[O-])C=C2)CC1	REAL300004455794	1	55	0.0	-74.18	423.15	8.28	-65.90
CCN1CC[NH+](CCCCNC(=O)C=CC2=CC(C(=O)[O-])=CO2)CC1	REAL300004455795	0	52	0.0	-76.52	411.31	6.57	-69.95
CC[NH+]1CCN(CCCCNC(=O)C=CC2=CC(C(=O)[O-])=CO2)CC1	REAL300004455795	1	52	0.0	-73.53	410.15	6.43	-67.10
CCN1CC[NH+](CCCCNC(=O)C2=CC=CC=C2CCC(=O)[O-])CC1	REAL300004455796	0	57	0.0	-82.32	427.23	8.66	-73.66
CC[NH+]1CCN(CCCCNC(=O)C2=CC=CC=C2CCC(=O)[O-])CC1	REAL300004455796	1	57	0.0	-81.36	426.72	8.63	-72.73
CCN1CC[NH+](CCCCNC(=O)COCC2=C(C(=O)[O-])N=CO2)CC1	REAL300004455797	0	54	0.0	-86.30	425.01	2.87	-83.43
CC[NH+]1CCN(CCCCNC(=O)COCC2=C(C(=O)[O-])N=CO2)CC1	REAL300004455797	1	54	0.0	-84.33	424.52	2.84	-81.49
CCN1CC[NH+](CCCCNC(=O)C=CC2=CC=C(C(=O)[O-])O2)CC1	REAL300004455798	0	52	0.0	-72.92	412.85	6.94	-65.98
CC[NH+]1CCN(CCCCNC(=O)C=CC2=CC=C(C(=O)[O-])O2)CC1	REAL300004455798	1	52	0.0	-71.10	412.35	6.92	-64.18
CCN1CC[NH+](CCCCNC(=O)[C@H]2CC[C@@H](C(=O)[O-])C2)CC1	REAL300004455799	0	54	0.0	-81.02	398.32	6.53	-74.49
CC[NH+]1CCN(CCCCNC(=O)[C@H]2CC[C@@H](C(=O)[O-])C2)CC1	REAL300004455799	1	54	0.0	-78.54	399.39	6.65	-71.89
CCN1CC[NH+](CCCCNC(=O)C2=CC=C(C)C(C(=O)[O-])=C2)CC1	REAL300004455800	0	54	0.0	-85.56	408.23	7.66	-77.90
CC[NH+]1CCN(CCCCNC(=O)C2=CC=C(C)C(C(=O)[O-])=C2)CC1	REAL300004455800	1	54	0.0	-83.80	411.79	7.73	-76.07
CCN1CC[NH+](CCCCNC(=O)C2=CN=CC(C(=O)[O-])=C2)CC1	REAL300004455801	0	50	0.0	-78.13	387.40	5.33	-72.80
CC[NH+]1CCN(CCCCNC(=O)C2=CN=CC(C(=O)[O-])=C2)CC1	REAL300004455801	1	50	0.0	-74.33	386.24	5.19	-69.14
CCN1CC[NH+](CCCCNC(=O)C2=CC(C(=O)[O-])=CN=C2C)CC1	REAL300004455802	0	53	0.0	-64.17	403.68	5.99	-58.18
CC[NH+]1CCN(CCCCNC(=O)C2=CC(C(=O)[O-])=CN=C2C)CC1	REAL300004455802	1	53	0.0	-63.58	402.53	5.86	-57.72
CCN1CC[NH+](CCCCNC(=O)CN2C=CC(C(=O)[O-])=N2)CC1	REAL300004455803	0	51	0.0	-95.07	397.81	5.26	-89.81
CC[NH+]1CCN(CCCCNC(=O)CN2C=CC(C(=O)[O-])=N2)CC1	REAL300004455803	1	51	0.0	-91.83	397.15	5.16	-86.67
CCN1CC[NH+](CCCCNC(=O)CCCN2C=CC(C(=O)[O-])=N2)CC1	REAL300004455804	0	57	0.0	-94.95	441.93	6.67	-88.28
CC[NH+]1CCN(CCCCNC(=O)CCCN2C=CC(C(=O)[O-])=N2)CC1	REAL300004455804	1	57	0.0	-92.89	441.42	6.64	-86.25
CCN1CC[NH+](CCCCNC(=O)[C@H]2CC[C@H]2C(=O)[O-])CC1	REAL300004455805	0	51	0.0	-68.46	379.59	5.98	-62.48
CC[NH+]1CCN(CCCCNC(=O)[C@H]2CC[C@H]2C(=O)[O-])CC1	REAL300004455805	1	51	0.0	-71.78	379.11	5.95	-65.83
CCN1CC[NH+](CCCCNC(=O)[C@H]2CC[C@@H](CCC(=O)[O-])O2)CC1	REAL300004455806	0	58	0.0	-84.58	435.80	7.07	-77.51
CC[NH+]1CCN(CCCCNC(=O)[C@H]2CC[C@@H](CCC(=O)[O-])O2)CC1	REAL300004455806	1	58	0.0	-81.57	435.38	7.02	-74.55
CCN1CC[NH+](CCCCNC(=O)CC[C@@H]2C[C@H](C(=O)[O-])CO2)CC1	REAL300004455807	0	58	0.0	-76.54	435.04	5.92	-70.62
CC[NH+]1CCN(CCCCNC(=O)CC[C@@H]2C[C@H](C(=O)[O-])CO2)CC1	REAL300004455807	1	58	0.0	-74.56	434.54	5.90	-68.66
CCN1CC[NH+](CCCCNC(=O)[C@H]2CC[C@H]2C(=O)[O-])CC1	REAL300004455808	0	51	0.0	-68.46	379.59	5.98	-62.48
CC[NH+]1CCN(CCCCNC(=O)[C@H]2CC[C@H]2C(=O)[O-])CC1	REAL300004455808	1	51	0.0	-71.78	379.11	5.95	-65.83
CCN1CC[NH+](CCCCNC(=O)C2=C(C)C=C(C(=O)[O-])O2)CC1	REAL300004455809	0	51	0.0	-65.98	396.47	6.21	-59.77
CC[NH+]1CCN(CCCCNC(=O)C2=C(C)C=C(C(=O)[O-])O2)CC1	REAL300004455809	1	51	0.0	-65.21	395.97	6.18	-59.03
CCN1CC[NH+](CCCCNC(=O)[C@@H]2C3C=CC(CC3)[C@@H]2C(=O)[O-])CC1	REAL300004455810	0	59	0.0	-60.67	421.18	8.29	-52.38
CC[NH+]1CCN(CCCCNC(=O)[C@@H]2C3C=CC(CC3)[C@@H]2C(=O)[O-])CC1	REAL300004455810	1	59	0.0	-63.05	415.22	8.47	-54.58
CCN1CC[NH+](CCCCNC(=O)C(C(=O)[O-])C(C)C)CC1	REAL300004455811	0	53	0.0	-59.40	387.68	6.23	-53.17
CC[NH+]1CCN(CCCCNC(=O)C(C(=O)[O-])C(C)C)CC1	REAL300004455811	1	53	0.0	-68.74	387.11	5.86	-62.88
CCN1CC[NH+](CCCCNC(=O)[C@H]2CCCC[C@H]2C(=O)[O-])CC1	REAL300004455812	0	57	0.0	-78.34	404.45	7.77	-70.57
CC[NH+]1CCN(CCCCNC(=O)[C@H]2CCCC[C@H]2C(=O)[O-])CC1	REAL300004455812	1	57	0.0	-77.67	405.61	7.91	-69.76
CCN1CC[NH+](CCCCNC(=O)C2(C(=O)[O-])CC2C2=CC=CC=C2)CC1	REAL300004455814	0	58	0.0	-59.59	432.19	9.16	-50.43
CC[NH+]1CCN(CCCCNC(=O)C2(C(=O)[O-])CC2C2=CC=CC=C2)CC1	REAL300004455814	1	58	0.0	-59.57	431.66	8.93	-50.64
CCN1CC[NH+](CCCCNC(=O)C2=C(CC(=O)[O-])C3=CC=CC=C3N2)CC1	REAL300004455815	0	58	0.0	-84.65	444.39	7.84	-76.81
CC[NH+]1CCN(CCCCNC(=O)C2=C(CC(=O)[O-])C3=CC=CC=C3N2)CC1	REAL300004455815	1	58	0.0	-83.52	443.89	7.81	-75.71
CCN1CC[NH+](CCCCNC(=O)CN2C=C(C(=O)[O-])C3=CC=CC=C32)CC1	REAL300004455816	0	58	0.0	-94.65	450.27	9.25	-85.40
CC[NH+]1CCN(CCCCNC(=O)CN2C=C(C(=O)[O-])C3=CC=CC=C32)CC1	REAL300004455816	1	58	0.0	-90.78	449.09	9.11	-81.67
CCN1CC[NH+](CCCCNC(=O)C2CC3(CC3C(=O)[O-])C2)CC1	REAL300004455817	0	55	0.0	-81.61	414.60	7.47	-74.14
CC[NH+]1CCN(CCCCNC(=O)C2CC3(CC3C(=O)[O-])C2)CC1	REAL300004455817	1	55	0.0	-78.85	414.09	7.44	-71.41
CCN1CC[NH+](CCCCNC(=O)[C@H]2C[C@@H](C(=O)[O-])C2)CC1	REAL300004455818	0	51	0.0	-78.49	384.03	6.11	-72.38
CC[NH+]1CCN(CCCCNC(=O)[C@H]2C[C@@H](C(=O)[O-])C2)CC1	REAL300004455818	1	51	0.0	-75.77	382.31	5.94	-69.83
CCN1CC[NH+](CCCCNC(=O)[C@H]2C[C@]2(C(=O)[O-])C(C)C)CC1	REAL300004455819	0	57	0.0	-83.10	424.00	7.90	-75.20
CC[NH+]1CCN(CCCCNC(=O)[C@H]2C[C@]2(C(=O)[O-])C(C)C)CC1	REAL300004455819	1	57	0.0	-82.83	423.49	7.86	-74.97
CCN1CC[NH+](CCCCNC(=O)C2=CC(C(=O)[O-])=CC=C2C)CC1	REAL300004455820	0	54	0.0	-66.29	408.26	7.81	-58.48
CC[NH+]1CCN(CCCCNC(=O)C2=CC(C(=O)[O-])=CC=C2C)CC1	REAL300004455820	1	54	0.0	-66.61	407.10	7.68	-58.93
CCN1CC[NH+](CCCCNC(=O)C2CC(C)(C(=O)[O-])C2)CC1	REAL300004455821	0	54	0.0	-69.23	401.41	6.54	-62.69
CC[NH+]1CCN(CCCCNC(=O)C2CC(C)(C(=O)[O-])C2)CC1	REAL300004455821	1	54	0.0	-67.59	400.24	6.40	-61.19
CCN1CC[NH+](CCCCNC(=O)C2=C(C(=O)[O-])SC=C2)CC1	REAL300004455822	0	48	0.0	-84.11	379.31	7.09	-77.02
CC[NH+]1CCN(CCCCNC(=O)C2=C(C(=O)[O-])SC=C2)CC1	REAL300004455822	1	48	0.0	-82.92	378.81	7.06	-75.86
CCN1CC[NH+](CCCCNC(=O)C2=CC(C(=O)[O-])=NN2)CC1	REAL300004455823	0	48	0.0	-80.62	376.11	3.55	-77.07
CC[NH+]1CCN(CCCCNC(=O)C2=CC(C(=O)[O-])=NN2)CC1	REAL300004455823	1	48	0.0	-76.77	374.94	3.41	-73.36
CCN1CC[NH+](CCCCNC(=O)C2=CN=CC(C(=O)[O-])=C2C)CC1	REAL300004455824	0	53	0.0	-75.94	397.89	5.89	-70.05
CC[NH+]1CCN(CCCCNC(=O)C2=CN=CC(C(=O)[O-])=C2C)CC1	REAL300004455824	1	53	0.0	-72.43	397.38	5.86	-66.57
CCCC(C(=O)[O-])C(=O)NCCCC[NH+]1CCN(CC)CC1	REAL300004455825	0	53	0.0	-59.81	393.35	6.42	-53.39
CCCC(C(=O)[O-])C(=O)NCCCCN1CC[NH+](CC)CC1	REAL300004455825	1	53	0.0	-64.86	398.02	6.32	-58.54
CCN1CC[NH+](CCCCNC(=O)C2=CC=C(C(=O)[O-])C=C2C)CC1	REAL300004455826	0	54	0.0	-76.16	408.26	7.81	-68.35
CC[NH+]1CCN(CCCCNC(=O)C2=CC=C(C(=O)[O-])C=C2C)CC1	REAL300004455826	1	54	0.0	-72.78	407.10	7.68	-65.10
CCN1CC[NH+](CCCCNC(=O)C2=CC=C(C(=O)[O-])C=C2Cl)CC1	REAL300004455827	0	51	0.0	-74.96	404.72	7.64	-67.32
CC[NH+]1CCN(CCCCNC(=O)C2=CC=C(C(=O)[O-])C=C2Cl)CC1	REAL300004455827	1	51	0.0	-71.42	403.56	7.50	-63.92
CCN1CC[NH+](CCCCNC(=O)C2CC3(CC(C(=O)[O-])C3)C2)CC1	REAL300004455828	0	58	0.0	-78.15	433.20	7.98	-70.17
CC[NH+]1CCN(CCCCNC(=O)C2CC3(CC(C(=O)[O-])C3)C2)CC1	REAL300004455828	1	58	0.0	-75.21	432.67	7.95	-67.26
CCN1CC[NH+](CCCCNC(=O)C2=CC(OC)=CC(C(=O)[O-])=N2)CC1	REAL300004455829	0	54	0.0	-63.59	420.09	4.73	-58.86
CC[NH+]1CCN(CCCCNC(=O)C2=CC(OC)=CC(C(=O)[O-])=N2)CC1	REAL300004455829	1	54	0.0	-64.49	418.93	4.59	-59.90
CCN1CC[NH+](CCCCNC(=O)C2=CC=C(C(=O)[O-])N2C)CC1	REAL300004455830	0	52	0.0	-76.68	394.85	6.35	-70.33
CC[NH+]1CCN(CCCCNC(=O)C2=CC=C(C(=O)[O-])N2C)CC1	REAL300004455830	1	52	0.0	-73.29	394.54	6.32	-66.97
CCN1CC[NH+](CCCCNC(=O)C2(C(=O)[O-])CC=CC2)CC1	REAL300004455831	0	52	0.0	-62.85	388.71	6.67	-56.18
CC[NH+]1CCN(CCCCNC(=O)C2(C(=O)[O-])CC=CC2)CC1	REAL300004455831	1	52	0.0	-63.63	387.55	6.53	-57.10
CCN1CC[NH+](CCCCNC(=O)C2=CC=C(CCC(=O)[O-])C=C2)CC1	REAL300004455832	0	57	0.0	-75.50	435.32	8.67	-66.83
CC[NH+]1CCN(CCCCNC(=O)C2=CC=C(CCC(=O)[O-])C=C2)CC1	REAL300004455832	1	57	0.0	-72.27	434.66	8.57	-63.70
CCN1CC[NH+](CCCCNC(=O)C2=C(C(=O)[O-])C(C)=NN2)CC1	REAL300004455833	0	51	0.0	-79.84	387.78	4.95	-74.89
CC[NH+]1CCN(CCCCNC(=O)C2=C(C(=O)[O-])C(C)=NN2)CC1	REAL300004455833	1	51	0.0	-78.02	387.27	4.92	-73.10
CCN1CC[NH+](CCCCNC(=O)CC2(CC(=O)[O-])CC2)CC1	REAL300004455834	0	54	0.0	-69.84	403.79	6.87	-62.97
CC[NH+]1CCN(CCCCNC(=O)CC2(CC(=O)[O-])CC2)CC1	REAL300004455834	1	54	0.0	-68.77	402.63	6.74	-62.03
CCN1CC[NH+](CCCCNC(=O)C2CC3(C2)C(C(=O)[O-])C3(F)F)CC1	REAL300004455835	0	55	0.0	-75.15	426.31	7.63	-67.52
CC[NH+]1CCN(CCCCNC(=O)C2CC3(C2)C(C(=O)[O-])C3(F)F)CC1	REAL300004455835	1	55	0.0	-72.76	425.81	7.60	-65.16
CCN1CC[NH+](CCCCNC(=O)C2=CSC(C(=O)[O-])=N2)CC1	REAL300004455836	0	47	0.0	-62.97	381.91	4.28	-58.69
CC[NH+]1CCN(CCCCNC(=O)C2=CSC(C(=O)[O-])=N2)CC1	REAL300004455836	1	47	0.0	-63.49	381.41	4.25	-59.24
CCN1CC[NH+](CCCCNC(=O)C(OC)C(=O)[O-])CC1	REAL300004455837	0	48	0.0	-64.88	368.28	4.85	-60.03
CC[NH+]1CCN(CCCCNC(=O)C(OC)C(=O)[O-])CC1	REAL300004455837	1	48	0.0	-64.55	367.11	4.83	-59.72
CCN1CC[NH+](CCCCNC(=O)[C@@]2(C)C[C@H]2C(=O)[O-])CC1	REAL300004455838	0	51	0.0	-83.57	379.65	7.04	-76.53
CC[NH+]1CCN(CCCCNC(=O)[C@@]2(C)C[C@H]2C(=O)[O-])CC1	REAL300004455838	1	51	0.0	-80.21	386.44	5.95	-74.26
CCN1CC[NH+](CCCCNC(=O)C2=C(C)SC(C(=O)[O-])=C2)CC1	REAL300004455839	0	51	0.0	-66.90	402.67	6.98	-59.92
CC[NH+]1CCN(CCCCNC(=O)C2=C(C)SC(C(=O)[O-])=C2)CC1	REAL300004455839	1	51	0.0	-66.56	400.34	6.83	-59.73
CCN1CC[NH+](CCCCNC(=O)C2=CC3=C(SC(C(=O)[O-])=C3)S2)CC1	REAL300004455840	0	51	0.0	-76.97	422.05	7.71	-69.26
CC[NH+]1CCN(CCCCNC(=O)C2=CC3=C(SC(C(=O)[O-])=C3)S2)CC1	REAL300004455840	1	51	0.0	-73.04	420.89	7.57	-65.47
CCN1CC[NH+](CCCCNC(=O)C2=CC(OC)=CC(C(=O)[O-])=C2Cl)CC1	REAL300004455841	0	55	0.0	-79.23	429.95	6.81	-72.42
CC[NH+]1CCN(CCCCNC(=O)C2=CC(OC)=CC(C(=O)[O-])=C2Cl)CC1	REAL300004455841	1	55	0.0	-75.69	428.79	6.68	-69.01
CCN1CC[NH+](CCCCNC(=O)C2=C(F)C=CC(C(=O)[O-])=C2C)CC1	REAL300004455842	0	54	0.0	-68.10	416.17	7.42	-60.68
CC[NH+]1CCN(CCCCNC(=O)C2=C(F)C=CC(C(=O)[O-])=C2C)CC1	REAL300004455842	1	54	0.0	-66.98	415.66	7.39	-59.59
CCN1CC[NH+](CCCCNC(=O)C2=CC3=C(C(=O)[O-])C=CC=C3S2)CC1	REAL300004455843	0	54	0.0	-85.41	427.41	8.41	-77.00
CC[NH+]1CCN(CCCCNC(=O)C2=CC3=C(C(=O)[O-])C=CC=C3S2)CC1	REAL300004455843	1	54	0.0	-82.69	426.91	8.38	-74.31
CCN1CC[NH+](CCCCNC(=O)CCC2=CC=CN=C2C(=O)[O-])CC1	REAL300004455844	0	56	0.0	-78.17	425.37	6.60	-71.57
CC[NH+]1CCN(CCCCNC(=O)CCC2=CC=CN=C2C(=O)[O-])CC1	REAL300004455844	1	56	0.0	-77.50	424.64	6.46	-71.04
CCN1CC[NH+](CCCCNC(=O)C23CC(C(=O)[O-])(C2)CO3)CC1	REAL300004455845	0	53	0.0	-70.51	402.55	4.69	-65.82
CC[NH+]1CCN(CCCCNC(=O)C23CC(C(=O)[O-])(C2)CO3)CC1	REAL300004455845	1	53	0.0	-68.23	402.18	4.60	-63.63
CCN1CC[NH+](CCCCNC(=O)/C=C/C2=CC=C(C(=O)[O-])C=C2)CC1	REAL300004455846	0	55	0.0	-79.76	426.76	8.33	-71.43
CC[NH+]1CCN(CCCCNC(=O)/C=C/C2=CC=C(C(=O)[O-])C=C2)CC1	REAL300004455846	1	55	0.0	-76.51	425.60	8.19	-68.32
CCN1CC[NH+](CCCCNC(=O)C2(C(=O)[O-])CC2C)CC1	REAL300004455847	0	51	0.0	-58.42	381.37	6.22	-52.20
CC[NH+]1CCN(CCCCNC(=O)C2(C(=O)[O-])CC2C)CC1	REAL300004455847	1	51	0.0	-61.01	377.55	6.27	-54.74
CCN1CC[NH+](CCCCNC(=O)C2(C(=O)[O-])CC3(CCC3)C2)CC1	REAL300004455848	0	58	0.0	-59.81	422.67	7.92	-51.89
CC[NH+]1CCN(CCCCNC(=O)C2(C(=O)[O-])CC3(CCC3)C2)CC1	REAL300004455848	1	58	0.0	-61.63	422.21	7.70	-53.93
CCN1CC[NH+](CCCCNC(=O)C2=C(C(=O)[O-])C=NN2C)CC1	REAL300004455849	0	51	0.0	-75.15	398.21	4.55	-70.60
CC[NH+]1CCN(CCCCNC(=O)C2=C(C(=O)[O-])C=NN2C)CC1	REAL300004455849	1	51	0.0	-73.37	397.05	4.42	-68.95
CCN1CC[NH+](CCCCNC(=O)C2=CC3=C(N2)C(C(=O)[O-])=CS3)CC1	REAL300004455850	0	52	0.0	-68.09	417.41	6.14	-61.95
CC[NH+]1CCN(CCCCNC(=O)C2=CC3=C(N2)C(C(=O)[O-])=CS3)CC1	REAL300004455850	1	52	0.0	-67.43	416.25	6.01	-61.42
CCN1CC[NH+](CCCCNC(=O)C2=CC3=C(C=C(C(=O)[O-])S3)N2)CC1	REAL300004455851	0	52	0.0	-77.17	417.60	6.28	-70.89
CC[NH+]1CCN(CCCCNC(=O)C2=CC3=C(C=C(C(=O)[O-])S3)N2)CC1	REAL300004455851	1	52	0.0	-73.54	417.09	6.25	-67.29
CCN1CC[NH+](CCCCNC(=O)C2=CC3=C(N2)C(C(=O)[O-])=CO3)CC1	REAL300004455852	0	52	0.0	-69.32	408.77	5.28	-64.04
CC[NH+]1CCN(CCCCNC(=O)C2=CC3=C(N2)C(C(=O)[O-])=CO3)CC1	REAL300004455852	1	52	0.0	-68.12	408.26	5.25	-62.87
CCN1CC[NH+](CCCCNC(=O)C2=CC=CC(C(=O)[O-])=C2C)CC1	REAL300004455853	0	54	0.0	-82.84	402.40	7.68	-75.16
CC[NH+]1CCN(CCCCNC(=O)C2=CC=CC(C(=O)[O-])=C2C)CC1	REAL300004455853	1	54	0.0	-79.37	401.89	7.65	-71.72
CCN1CC[NH+](CCCCNC(=O)C=CC2=CC=C(C(=O)[O-])N=C2)CC1	REAL300004455854	0	54	0.0	-81.31	422.53	6.55	-74.76
CC[NH+]1CCN(CCCCNC(=O)C=CC2=CC=C(C(=O)[O-])N=C2)CC1	REAL300004455854	1	54	0.0	-78.24	421.37	6.41	-71.83
C=C1CCC1(C(=O)[O-])C(=O)NCCCC[NH+]1CCN(CC)CC1	REAL300004455855	0	52	0.0	-61.93	393.63	6.51	-55.42
C=C1CCC1(C(=O)[O-])C(=O)NCCCCN1CC[NH+](CC)CC1	REAL300004455855	1	52	0.0	-64.40	393.12	6.48	-57.92
CCN1CC[NH+](CCCCNC(=O)C2=CC(C(=O)[O-])=CS2)CC1	REAL300004455856	0	48	0.0	-81.03	385.46	6.14	-74.89
CC[NH+]1CCN(CCCCNC(=O)C2=CC(C(=O)[O-])=CS2)CC1	REAL300004455856	1	48	0.0	-77.66	384.96	6.11	-71.55
CCN1CC[NH+](CCCCNC(=O)[C@@H]2[C@H]3CC[C@H](O3)[C@@H]2C(=O)[O-])CC1	REAL300004455857	0	56	0.0	-72.79	411.48	5.27	-67.52
CC[NH+]1CCN(CCCCNC(=O)[C@@H]2[C@H]3CC[C@H](O3)[C@@H]2C(=O)[O-])CC1	REAL300004455857	1	56	0.0	-77.94	412.02	5.47	-72.47
CCN1CC[NH+](CCCCNC(=O)C2=CC=CC3=C(C(=O)[O-])C=CC=C23)CC1	REAL300004455858	0	57	0.0	-82.28	428.25	9.20	-73.08
CC[NH+]1CCN(CCCCNC(=O)C2=CC=CC3=C(C(=O)[O-])C=CC=C23)CC1	REAL300004455858	1	57	0.0	-78.30	427.75	9.16	-69.14
CCN1CC[NH+](CCCCNC(=O)[C@@]2(C(C)C)C[C@H]2C(=O)[O-])CC1	REAL300004455859	0	57	0.0	-67.80	421.04	7.22	-60.58
CC[NH+]1CCN(CCCCNC(=O)[C@@]2(C(C)C)C[C@H]2C(=O)[O-])CC1	REAL300004455859	1	57	0.0	-80.28	420.82	7.67	-72.61
CCN1CC[NH+](CCCCNC(=O)CC2=CC=C(C(=O)[O-])C=C2C)CC1	REAL300004455860	0	57	0.0	-87.46	433.62	8.28	-79.18
CC[NH+]1CCN(CCCCNC(=O)CC2=CC=C(C(=O)[O-])C=C2C)CC1	REAL300004455860	1	57	0.0	-83.76	432.46	8.14	-75.62
CCN1CC[NH+](CCCCNC(=O)CC2=CC(C(=O)[O-])=CS2)CC1	REAL300004455861	0	51	0.0	-83.74	408.46	6.95	-76.79
CC[NH+]1CCN(CCCCNC(=O)CC2=CC(C(=O)[O-])=CS2)CC1	REAL300004455861	1	51	0.0	-81.14	407.29	6.81	-74.33
CCN1CC[NH+](CCCCNC(=O)CC2=CC=C(C(=O)[O-])C(F)=C2)CC1	REAL300004455862	0	54	0.0	-89.02	421.46	7.84	-81.18
CC[NH+]1CCN(CCCCNC(=O)CC2=CC=C(C(=O)[O-])C(F)=C2)CC1	REAL300004455862	1	54	0.0	-85.67	420.95	7.81	-77.86
CCN1CC[NH+](CCCCNC(=O)[C@H]2[C@@H](C(=O)[O-])C2(C)C)CC1	REAL300004455863	0	54	0.0	-72.77	399.54	6.72	-66.05
CC[NH+]1CCN(CCCCNC(=O)[C@H]2[C@@H](C(=O)[O-])C2(C)C)CC1	REAL300004455863	1	54	0.0	-73.99	397.73	6.54	-67.45
CCN1CC[NH+](CCCCNC(=O)C2=C3CCCCC3=C(C(=O)[O-])S2)CC1	REAL300004455864	0	58	0.0	-70.49	441.25	8.67	-61.82
CC[NH+]1CCN(CCCCNC(=O)C2=C3CCCCC3=C(C(=O)[O-])S2)CC1	REAL300004455864	1	58	0.0	-68.82	440.73	8.63	-60.19
CCN1CC[NH+](CCCCNC(=O)C23CCC(C(=O)[O-])(CC2)CC3)CC1	REAL300004455865	0	61	0.0	-77.45	435.80	8.04	-69.41
CC[NH+]1CCN(CCCCNC(=O)C23CCC(C(=O)[O-])(CC2)CC3)CC1	REAL300004455865	1	61	0.0	-74.20	435.30	8.00	-66.20
CC1CC(C)C[NH+](CCCCNC(=O)C2=CC=C(C(=O)[O-])C=C2)C1	REAL300004455866	0	52	0.0	-75.68	399.33	10.10	-65.58
CC1CC(C)C[NH+](CCCCNC(=O)C2=CC=CC(OCC(=O)[O-])=C2)C1	REAL300004455867	0	56	0.0	-82.64	430.40	10.36	-72.28
CC1CC(C)C[NH+](CCCCNC(=O)C2=CC=CC(C(=O)[O-])=C2)C1	REAL300004455868	0	52	0.0	-85.63	399.34	10.08	-75.55
CC1CC(C)C[NH+](CCCCNC(=O)C2=CC=C(C(=O)[O-])S2)C1	REAL300004455869	0	49	0.0	-69.07	393.61	9.25	-59.82
CC1CC(C)C[NH+](CCCCNC(=O)C2=CC=CC(C(=O)[O-])=N2)C1	REAL300004455870	0	51	0.0	-64.78	397.46	8.36	-56.42
CC(SC1=CC=CC=C1C(=O)NCCCC[NH+]1CC(C)CC(C)C1)C(=O)[O-]	REAL300004455871	0	59	0.0	-83.58	452.14	11.85	-71.73
CC1CC(C)C[NH+](CCCCNC(=O)CCC2=CC=C(C(=O)[O-])C=C2)C1	REAL300004455872	0	58	0.0	-79.55	445.38	11.57	-67.98
CC1CC(C)C[NH+](CCCCNC(=O)C2=CC=NC(C(=O)[O-])=C2)C1	REAL300004455873	0	51	0.0	-87.70	395.43	8.32	-79.38
CC1CC(C)C[NH+](CCCCNC(=O)C=CC2=CC=C(C(=O)[O-])C=C2)C1	REAL300004455874	0	56	0.0	-79.19	433.82	11.28	-67.91
CC1CC(C)C[NH+](CCCCNC(=O)C2=CC(C(=O)[O-])=CC([N+](=O)[O-])=C2)C1	REAL300004455875	0	54	0.0	-62.91	427.50	10.75	-52.16
CC1CC(C)C[NH+](CCCCNC(=O)C2=CC(C(=O)[O-])=CC([N+](=O)[O-])=C2)C1	REAL300004455876	0	54	0.0	-62.91	427.50	10.75	-52.16
CC1CC(C)C[NH+](CCCCNC(=O)C2=CC(C(=O)[O-])=NN2C2=CC=CC=C2)C1	REAL300004455877	0	59	0.0	-77.73	457.46	11.10	-66.63
CC1CC(C)C[NH+](CCCCNC(=O)C2=CC=C(C(=O)[O-])O2)C1	REAL300004455878	0	49	0.0	-64.93	385.77	8.48	-56.45
CC1CC(C)C[NH+](CCCCNC(=O)CCC2=CC=CC=C2C(=O)[O-])C1	REAL300004455879	0	58	0.0	-73.72	436.72	11.31	-62.41
CC1=CC(C(=O)NCCCC[NH+]2CC(C)CC(C)C2)=CC(C)=C1OCC(=O)[O-]	REAL300004455880	0	62	0.0	-77.70	474.41	11.92	-65.78
CC1CC(C)C[NH+](CCCCNC(=O)CC2=CC=CC(C(=O)[O-])=C2)C1	REAL300004455881	0	55	0.0	-84.19	423.97	10.76	-73.43
CC1CC(C)C[NH+](CCCCNC(=O)C2CCCC(C(=O)[O-])C2)C1	REAL300004455882	0	58	0.0	-84.12	418.91	10.17	-73.95
CC1CC(C)C[NH+](CCCCNC(=O)C2=CC=C(C(=O)[O-])N=C2)C1	REAL300004455883	0	51	0.0	-75.60	395.22	8.30	-67.30
CC1CC(C)C[NH+](CCCCNC(=O)C2=CC=C(C(=O)[O-])C=N2)C1	REAL300004455884	0	51	0.0	-66.57	396.72	8.36	-58.21
CC1CC(C)C[NH+](CCCCNC(=O)CC(C)(C)CC(=O)[O-])C1	REAL300004455885	0	57	0.0	-74.27	408.46	9.51	-64.76
CC1CC(C)C[NH+](CCCCNC(=O)C2=CC=C(C(=O)[O-])C=C2F)C1	REAL300004455886	0	52	0.0	-75.90	403.86	10.17	-65.73
CC1CC(C)C[NH+](CCCCNC(=O)C2=CN=C(C(=O)[O-])C=N2)C1	REAL300004455887	0	50	0.0	-68.87	392.33	6.49	-62.38
CC1CC(C)C[NH+](CCCCNC(=O)[C@H]2CC[C@H](C(=O)[O-])CC2)C1	REAL300004455888	0	58	0.0	-74.35	424.13	10.30	-64.05
CC1CC(C)C[NH+](CCCCNC(=O)C2CCC(C(=O)[O-])CC2)C1	REAL300004455889	0	58	0.0	-78.66	417.58	10.14	-68.52
CC1CC(C)C[NH+](CCCCNC(=O)CC2=CC=C(C(=O)[O-])C=C2)C1	REAL300004455890	0	55	0.0	-85.75	423.98	10.77	-74.98
CC1CC(C)C[NH+](CCCCNC(=O)CN2C=C(C(=O)[O-])N=N2)C1	REAL300004455891	0	51	0.0	-87.77	401.13	6.74	-81.03
CC1=NC(C(=O)NCCCC[NH+]2CC(C)CC(C)C2)=CC=C1C(=O)[O-]	REAL300004455892	0	54	0.0	-66.61	413.00	8.87	-57.74
CC1CC(C)C[NH+](CCCCNC(=O)C2=CC=C(C(=O)[O-])C=C2)C1	REAL300004455893	0	52	0.0	-75.68	399.33	10.10	-65.58
CC1CC(C)C[NH+](CCCCNC(=O)[C@H]2CC[C@@H](C(=O)[O-])C2)C1	REAL300004455894	0	55	0.0	-80.56	406.57	9.61	-70.95
CC1CC(C)C[NH+](CCCCNC(=O)C2=CC=CC(CC(=O)[O-])=C2)C1	REAL300004455895	0	55	0.0	-79.47	421.53	10.85	-68.62
CC1CC(C)C[NH+](CCCCNC(=O)C2=C(CC(=O)[O-])OC=C2)C1	REAL300004455896	0	52	0.0	-79.00	401.77	9.00	-70.00
CC1=COC(CC(=O)[O-])=C1C(=O)NCCCC[NH+]1CC(C)CC(C)C1	REAL300004455897	0	55	0.0	-62.31	428.62	9.63	-52.68
CC1CC(C)C[NH+](CCCCNC(=O)C2=CC(C(=O)[O-])=CC=N2)C1	REAL300004455898	0	51	0.0	-74.35	396.91	8.38	-65.97
CC1CC(C)C[NH+](CCCCNC(=O)C23CC(C(=O)[O-])(C2)C3)C1	REAL300004455899	0	53	0.0	-73.78	402.77	9.66	-64.12
CC1CC(C)C[NH+](CCCCNC(=O)C2(C(=O)[O-])CCC2)C1	REAL300004455900	0	52	0.0	-59.70	386.11	9.07	-50.63
CC1CC(C)C[NH+](CCCCNC(=O)CC2CCC(C(=O)[O-])CC2)C1	REAL300004455901	0	61	0.0	-80.85	444.10	11.02	-69.83
CC1CC(C)C[NH+](CCCCNC(=O)C23CCC(C(=O)[O-])(CC2)C3)C1	REAL300004455902	0	59	0.0	-82.60	426.55	10.48	-72.12
CC1CC(C)C[NH+](CCCCNC(=O)C23CCC(C(=O)[O-])(CC2)CC3)C1	REAL300004455903	0	62	0.0	-76.87	442.87	10.99	-65.88
CC1CC(C)C[NH+](CCCCNC(=O)CC(C)(C)CC(=O)[O-])C1	REAL300004455904	0	57	0.0	-74.27	408.46	9.51	-64.76
CC(CC(=O)[O-])CC(=O)NCCCC[NH+]1CC(C)CC(C)C1	REAL300004455905	0	54	0.0	-76.56	398.71	9.13	-67.43
CC1CC(C)C[NH+](CCCCNC(=O)C2=CC=NC3=C(C(=O)[O-])C=NN32)C1	REAL300004455906	0	54	0.0	-77.45	421.20	9.39	-68.06
CC1CC(C)C[NH+](CCCCNC(=O)C2=C(CC(=O)[O-])C3=CC=CC=C3N2)C1	REAL300004455907	0	59	0.0	-84.17	451.47	10.80	-73.37
CC1CC(C)C[NH+](CCCCNC(=O)C2=NOC(C(=O)[O-])=C2)C1	REAL300004455908	0	48	0.0	-64.98	380.18	7.65	-57.33
CC1CC(C)C[NH+](CCCCNC(=O)C2(C(=O)[O-])CCCC2)C1	REAL300004455909	0	55	0.0	-61.96	401.12	9.70	-52.26
CC1=C(C(=O)NCCCC[NH+]2CC(C)CC(C)C2)C=C(C(=O)[O-])O1	REAL300004455910	0	52	0.0	-69.09	402.47	9.23	-59.86
CC1=C(C(=O)[O-])OC(C(=O)NCCCC[NH+]2CC(C)CC(C)C2)=C1	REAL300004455911	0	52	0.0	-65.36	403.69	9.06	-56.30
CC1CC(C)C[NH+](CCCCNC(=O)CN2C=C(C(=O)[O-])C=N2)C1	REAL300004455912	0	52	0.0	-84.00	406.04	8.23	-75.77
CC1CC(C)C[NH+](CCCCNC(=O)C2=CC=C(C=CC(=O)[O-])O2)C1	REAL300004455913	0	53	0.0	-68.20	418.87	9.67	-58.53
CC1CC(C)C[NH+](CCCCNC(=O)C2(C(=O)[O-])CC3(CCC3)C2)C1	REAL300004455914	0	59	0.0	-58.94	423.28	10.77	-48.17
CC1CC(C)C[NH+](CCCCNC(=O)C2=CC=C(OCC(=O)[O-])C=C2)C1	REAL300004455915	0	56	0.0	-75.45	430.35	10.36	-65.09
CC1CC(C)C[NH+](CCCCNC(=O)CCSCC(=O)[O-])C1	REAL300004455916	0	52	0.0	-73.10	409.13	9.28	-63.82
CC1CC(C)C[NH+](CCCCNC(=O)C2=CC=C(C(=O)[O-])C=N2)C1	REAL300004455917	0	51	0.0	-66.57	396.72	8.36	-58.21
CC1CC(C)C[NH+](CCCCNC(=O)COCC(=O)[O-])C1	REAL300004455918	0	49	0.0	-80.27	378.23	7.94	-72.33
CC1CC(C)C[NH+](CCCCNC(=O)C2=CC(C(=O)[O-])=NN2C)C1	REAL300004455919	0	52	0.0	-74.09	401.78	7.74	-66.35
C[C@@H]1C[C@H](C(=O)NCCCC[NH+]2CC(C)CC(C)C2)O[C@H]1C(=O)[O-]	REAL300004455920	0	56	0.0	-81.95	421.21	9.57	-72.38
CC1CC(C)C[NH+](CCCCNC(=O)C(C)(C)CCC(=O)[O-])C1	REAL300004455921	0	57	0.0	-79.97	417.27	9.64	-70.33
CC1CC(C)C[NH+](CCCCNC(=O)C2=CC=C(CC(=O)[O-])C=C2)C1	REAL300004455922	0	55	0.0	-73.10	421.52	10.86	-62.24
CC1CC(C)C[NH+](CCCCNC(=O)C2=CC=C(C=CC(=O)[O-])C=C2)C1	REAL300004455923	0	56	0.0	-77.04	431.42	11.39	-65.65
CC1CC(C)C[NH+](CCCCNC(=O)C=CC2=CC(C(=O)[O-])=CO2)C1	REAL300004455924	0	53	0.0	-75.96	418.39	9.53	-66.43
CC1CC(C)C[NH+](CCCCNC(=O)C2=CC=CC=C2CCC(=O)[O-])C1	REAL300004455925	0	58	0.0	-81.82	434.68	11.62	-70.20
CC1CC(C)C[NH+](CCCCNC(=O)COCC2=C(C(=O)[O-])N=CO2)C1	REAL300004455926	0	55	0.0	-85.81	432.07	5.83	-79.98
CC1CC(C)C[NH+](CCCCNC(=O)C=CC2=CC=C(C(=O)[O-])O2)C1	REAL300004455927	0	53	0.0	-72.28	419.91	9.89	-62.39
CC1CC(C)C[NH+](CCCCNC(=O)[C@H]2CC[C@@H](C(=O)[O-])C2)C1	REAL300004455928	0	55	0.0	-80.56	406.57	9.61	-70.95
CC1=CC=C(C(=O)NCCCC[NH+]2CC(C)CC(C)C2)C=C1C(=O)[O-]	REAL300004455929	0	55	0.0	-85.13	415.30	10.62	-74.51
CC1CC(C)C[NH+](CCCCNC(=O)C2=CN=CC(C(=O)[O-])=C2)C1	REAL300004455930	0	51	0.0	-77.61	394.50	8.29	-69.32
CC1=NC=C(C(=O)[O-])C=C1C(=O)NCCCC[NH+]1CC(C)CC(C)C1	REAL300004455931	0	54	0.0	-63.55	410.78	8.95	-54.60
CC1CC(C)C[NH+](CCCCNC(=O)CN2C=CC(C(=O)[O-])=N2)C1	REAL300004455932	0	52	0.0	-94.55	405.38	8.25	-86.30
CC1CC(C)C[NH+](CCCCNC(=O)CCCN2C=CC(C(=O)[O-])=N2)C1	REAL300004455933	0	58	0.0	-94.49	448.98	9.62	-84.87
CC1CC(C)C[NH+](CCCCNC(=O)[C@H]2CC[C@H]2C(=O)[O-])C1	REAL300004455934	0	52	0.0	-83.00	386.14	10.21	-72.79
CC1CC(C)C[NH+](CCCCNC(=O)[C@H]2CC[C@@H](CCC(=O)[O-])O2)C1	REAL300004455935	0	59	0.0	-84.04	442.88	10.03	-74.01
CC1CC(C)C[NH+](CCCCNC(=O)CC[C@@H]2C[C@H](C(=O)[O-])CO2)C1	REAL300004455936	0	59	0.0	-75.46	435.38	8.89	-66.57
CC1CC(C)C[NH+](CCCCNC(=O)[C@H]2CC[C@H]2C(=O)[O-])C1	REAL300004455937	0	52	0.0	-83.00	386.14	10.21	-72.79
CC1=C(C(=O)NCCCC[NH+]2CC(C)CC(C)C2)OC(C(=O)[O-])=C1	REAL300004455938	0	52	0.0	-65.31	403.55	9.17	-56.14
CC1CC(C)C[NH+](CCCCNC(=O)[C@@H]2C3C=CC(CC3)[C@@H]2C(=O)[O-])C1	REAL300004455939	0	60	0.0	-60.57	428.88	11.36	-49.21
CC(C)C(C(=O)[O-])C(=O)NCCCC[NH+]1CC(C)CC(C)C1	REAL300004455940	0	54	0.0	-62.05	400.16	9.09	-52.96
CC1CC(C)C[NH+](CCCCNC(=O)[C@H]2CCCC[C@H]2C(=O)[O-])C1	REAL300004455941	0	58	0.0	-77.69	412.24	10.82	-66.87
CC1CC(C)C[NH+](CCCCNC(=O)CN2CCCC(C(=O)[O-])C2)C1	REAL300004455942	1	60	0.0	-73.47	438.53	8.13	-65.34
CC1CC(C)C[NH+](CCCCNC(=O)C2(C(=O)[O-])CC2C2=CC=CC=C2)C1	REAL300004455943	0	59	0.0	-56.44	439.31	11.92	-44.52
CC1CC(C)C[NH+](CCCCNC(=O)C2=C(CC(=O)[O-])C3=CC=CC=C3N2)C1	REAL300004455944	0	59	0.0	-84.17	451.47	10.80	-73.37
CC1CC(C)C[NH+](CCCCNC(=O)CN2C=C(C(=O)[O-])C3=CC=CC=C32)C1	REAL300004455945	0	59	0.0	-94.21	457.35	12.21	-82.00
CC1CC(C)C[NH+](CCCCNC(=O)C2CC3(CC3C(=O)[O-])C2)C1	REAL300004455946	0	56	0.0	-82.65	422.10	10.45	-72.20
CC1CC(C)C[NH+](CCCCNC(=O)[C@H]2C[C@@H](C(=O)[O-])C2)C1	REAL300004455947	0	52	0.0	-77.61	391.41	9.08	-68.53
CC(C)[C@@]1(C(=O)[O-])C[C@@H]1C(=O)NCCCC[NH+]1CC(C)CC(C)C1	REAL300004455948	0	58	0.0	-81.82	424.35	10.86	-70.96
CC1=CC=C(C(=O)[O-])C=C1C(=O)NCCCC[NH+]1CC(C)CC(C)C1	REAL300004455949	0	55	0.0	-65.53	415.36	10.76	-54.77
CC1CC(C)C[NH+](CCCCNC(=O)C2CC(C)(C(=O)[O-])C2)C1	REAL300004455950	0	55	0.0	-68.61	408.47	9.49	-59.12
CC1CC(C)C[NH+](CCCCNC(=O)C2=C(C(=O)[O-])SC=C2)C1	REAL300004455951	0	49	0.0	-84.05	387.10	10.03	-74.02
CC1CC(C)C[NH+](CCCCNC(=O)C2=CC(C(=O)[O-])=NN2)C1	REAL300004455952	0	49	0.0	-79.99	383.21	6.51	-73.48
CC1=C(C(=O)[O-])C=NC=C1C(=O)NCCCC[NH+]1CC(C)CC(C)C1	REAL300004455953	0	54	0.0	-75.35	405.01	8.85	-66.50
CCCC(C(=O)[O-])C(=O)NCCCC[NH+]1CC(C)CC(C)C1	REAL300004455954	0	54	0.0	-59.32	400.41	9.37	-49.95
CC1=CC(C(=O)[O-])=CC=C1C(=O)NCCCC[NH+]1CC(C)CC(C)C1	REAL300004455955	0	55	0.0	-75.59	415.35	10.76	-64.83
CC1CC(C)C[NH+](CCCCNC(=O)C2=CC=C(C(=O)[O-])C=C2Cl)C1	REAL300004455956	0	52	0.0	-74.36	411.82	10.59	-63.77
CC1CC(C)C[NH+](CCCCNC(=O)C2CC3(CC(C(=O)[O-])C3)C2)C1	REAL300004455957	0	59	0.0	-76.90	433.51	10.94	-65.96
COC1=CC(C(=O)[O-])=NC(C(=O)NCCCC[NH+]2CC(C)CC(C)C2)=C1	REAL300004455958	0	55	0.0	-62.81	427.19	7.69	-55.12
CC1CC(C)C[NH+](CCCCNC(=O)C2=CC=C(C(=O)[O-])N2C)C1	REAL300004455959	0	53	0.0	-76.02	401.93	9.30	-66.72
CC1CC(C)C[NH+](CCCCNC(=O)C2(C(=O)[O-])CC=CC2)C1	REAL300004455960	0	53	0.0	-61.91	395.78	9.62	-52.29
CC1CC(C)C[NH+](CCCCNC(=O)C2=CC=C(CCC(=O)[O-])C=C2)C1	REAL300004455961	0	58	0.0	-74.90	442.92	11.66	-63.24
CC1=NNC(C(=O)NCCCC[NH+]2CC(C)CC(C)C2)=C1C(=O)[O-]	REAL300004455962	0	52	0.0	-79.30	394.85	7.90	-71.40
CC1CC(C)C[NH+](CCCCNC(=O)CC2(CC(=O)[O-])CC2)C1	REAL300004455963	0	55	0.0	-69.44	410.89	9.82	-59.62
CC1CC(C)C[NH+](CCCCNC(=O)C2CC3(C2)C(C(=O)[O-])C3(F)F)C1	REAL300004455964	0	56	0.0	-74.62	433.37	10.58	-64.04
CC1CC(C)C[NH+](CCCCNC(=O)C2=CSC(C(=O)[O-])=N2)C1	REAL300004455965	0	48	0.0	-62.26	389.01	7.23	-55.03
COC(C(=O)[O-])C(=O)NCCCC[NH+]1CC(C)CC(C)C1	REAL300004455966	0	49	0.0	-63.19	374.67	7.82	-55.37
CC1CC(C)C[NH+](CCCCNC(=O)[C@@]2(C)C[C@H]2C(=O)[O-])C1	REAL300004455967	0	52	0.0	-83.10	387.89	10.12	-72.98
CC1=C(C(=O)NCCCC[NH+]2CC(C)CC(C)C2)C=C(C(=O)[O-])S1	REAL300004455968	0	52	0.0	-66.30	408.60	9.92	-56.38
CC1CC(C)C[NH+](CCCCNC(=O)C2=CC3=C(SC(C(=O)[O-])=C3)S2)C1	REAL300004455969	0	52	0.0	-76.42	429.13	10.66	-65.76
COC1=CC(C(=O)[O-])=C(Cl)C(C(=O)NCCCC[NH+]2CC(C)CC(C)C2)=C1	REAL300004455970	0	56	0.0	-78.69	437.05	9.76	-68.93
CC1=C(C(=O)[O-])C=CC(F)=C1C(=O)NCCCC[NH+]1CC(C)CC(C)C1	REAL300004455971	0	55	0.0	-67.48	423.25	10.38	-57.10
CC1CC(C)C[NH+](CCCCNC(=O)C2=CC3=C(C(=O)[O-])C=CC=C3S2)C1	REAL300004455972	0	55	0.0	-84.88	434.51	11.36	-73.52
CC1CC(C)C[NH+](CCCCNC(=O)CCC2=CC=CN=C2C(=O)[O-])C1	REAL300004455973	0	57	0.0	-78.24	432.88	9.55	-68.69
CC1CC(C)C[NH+](CCCCNC(=O)C23CC(C(=O)[O-])(C2)CO3)C1	REAL300004455974	0	54	0.0	-69.90	409.63	7.64	-62.26
CC1CC(C)C[NH+](CCCCNC(=O)/C=C/C2=CC=C(C(=O)[O-])C=C2)C1	REAL300004455975	0	56	0.0	-79.24	433.84	11.28	-67.96
CC1CC1(C(=O)[O-])C(=O)NCCCC[NH+]1CC(C)CC(C)C1	REAL300004455976	0	52	0.0	-57.55	385.78	9.37	-48.18
CC1CC(C)C[NH+](CCCCNC(=O)C2(C(=O)[O-])CC3(CCC3)C2)C1	REAL300004455977	0	59	0.0	-58.94	423.28	10.77	-48.17
CC1CC(C)C[NH+](CCCCNC(=O)C2=C(C(=O)[O-])C=NN2C)C1	REAL300004455978	0	52	0.0	-74.59	405.29	7.51	-67.08
CC1CC(C)C[NH+](CCCCNC(=O)C2=CC3=C(N2)C(C(=O)[O-])=CS3)C1	REAL300004455979	0	53	0.0	-67.40	424.51	9.10	-58.30
CC1CC(C)C[NH+](CCCCNC(=O)C2=CC3=C(C=C(C(=O)[O-])S3)N2)C1	REAL300004455980	0	53	0.0	-76.56	424.67	9.23	-67.33
CC1CC(C)C[NH+](CCCCNC(=O)C2=CC3=C(N2)C(C(=O)[O-])=CO3)C1	REAL300004455981	0	53	0.0	-68.73	415.87	8.24	-60.49
CC1=C(C(=O)[O-])C=CC=C1C(=O)NCCCC[NH+]1CC(C)CC(C)C1	REAL300004455982	0	55	0.0	-82.35	409.47	10.64	-71.71
CC1CC(C)C[NH+](CCCCNC(=O)C=CC2=CC=C(C(=O)[O-])N=C2)C1	REAL300004455983	0	55	0.0	-80.71	429.59	9.50	-71.21
C=C1CCC1(C(=O)[O-])C(=O)NCCCC[NH+]1CC(C)CC(C)C1	REAL300004455984	0	53	0.0	-61.19	400.70	9.46	-51.73
CC1CC(C)C[NH+](CCCCNC(=O)C2=CC(C(=O)[O-])=CS2)C1	REAL300004455985	0	49	0.0	-80.47	392.54	9.10	-71.37
CC1CC(C)C[NH+](CCCCNC(=O)[C@@H]2[C@H]3CC[C@H](O3)[C@@H]2C(=O)[O-])C1	REAL300004455986	0	57	0.0	-72.00	412.98	8.35	-63.65
CC1CC(C)C[NH+](CCCCNC(=O)C2=CC=CC3=C(C(=O)[O-])C=CC=C23)C1	REAL300004455987	0	58	0.0	-81.68	435.32	12.15	-69.53
CC(C)[C@]1(C(=O)NCCCC[NH+]2CC(C)CC(C)C2)C[C@H]1C(=O)[O-]	REAL300004455988	0	58	0.0	-66.88	428.82	10.27	-56.61
CC1=CC(C(=O)[O-])=CC=C1CC(=O)NCCCC[NH+]1CC(C)CC(C)C1	REAL300004455989	0	58	0.0	-87.01	440.72	11.23	-75.78
CC1CC(C)C[NH+](CCCCNC(=O)CC2=CC(C(=O)[O-])=CS2)C1	REAL300004455990	0	52	0.0	-83.22	415.51	9.90	-73.32
CC1CC(C)C[NH+](CCCCNC(=O)CC2=CC=C(C(=O)[O-])C(F)=C2)C1	REAL300004455991	0	55	0.0	-88.51	428.53	10.80	-77.71
CC1CC(C)C[NH+](CCCCNC(=O)[C@H]2[C@@H](C(=O)[O-])C2(C)C)C1	REAL300004455992	0	55	0.0	-72.26	406.62	9.68	-62.58
CC1CC(C)C[NH+](CCCCNC(=O)C2=C3CCCCC3=C(C(=O)[O-])S2)C1	REAL300004455993	0	59	0.0	-69.80	448.32	11.62	-58.18
CC1CC(C)C[NH+](CCCCNC(=O)C23CCC(C(=O)[O-])(CC2)CC3)C1	REAL300004455994	0	62	0.0	-76.87	442.87	10.99	-65.88
O=C([O-])C1=CC=C(C(=O)NC2=CC=CC(C[NH+]3CCCC3)=C2)C=C1	REAL300004455995	0	44	0.0	-77.98	351.77	10.07	-67.91
O=C([O-])COC1=CC=CC(C(=O)NC2=CC=CC(C[NH+]3CCCC3)=C2)=C1	REAL300004455996	0	48	0.0	-85.48	382.86	10.34	-75.14
O=C([O-])C1=CC=CC(C(=O)NC2=CC=CC(C[NH+]3CCCC3)=C2)=C1	REAL300004455997	0	44	0.0	-87.00	351.79	10.07	-76.93
O=C([O-])C1=CC=C(C(=O)NC2=CC=CC(C[NH+]3CCCC3)=C2)S1	REAL300004455998	0	41	0.0	-70.97	345.99	9.24	-61.73
O=C([O-])C1=CC=CC(C(=O)NC2=CC=CC(C[NH+]3CCCC3)=C2)=N1	REAL300004455999	0	43	0.0	-66.75	349.81	8.35	-58.40
CC(SC1=CC=CC=C1C(=O)NC1=CC=CC(C[NH+]2CCCC2)=C1)C(=O)[O-]	REAL300004456000	0	51	0.0	-87.80	404.11	11.81	-75.99
CCOC1=CC(C(=O)NC2=CC=CC(C[NH+]3CCCC3)=C2)=CC=C1OCC(=O)[O-]	REAL300004456001	0	55	0.0	-74.28	433.84	11.02	-63.26
O=C([O-])C1=CC=C(CCC(=O)NC2=CC=CC(C[NH+]3CCCC3)=C2)C=C1	REAL300004456002	0	50	0.0	-81.74	397.85	11.56	-70.18
O=C([O-])C1=CC(C(=O)NC2=CC=CC(C[NH+]3CCCC3)=C2)=CC=N1	REAL300004456003	0	43	0.0	-90.81	347.87	8.30	-82.51
O=C([O-])C1=CC=C(C=CC(=O)NC2=CC=CC(C[NH+]3CCCC3)=C2)C=C1	REAL300004456004	0	48	0.0	-81.41	385.99	11.27	-70.14
O=C([O-])C1=CC(C(=O)NC2=CC=CC(C[NH+]3CCCC3)=C2)=CC([N+](=O)[O-])=C1	REAL300004456005	0	46	0.0	-64.07	381.93	10.85	-53.22
O=C([O-])C1=CC(C(=O)NC2=CC=CC(C[NH+]3CCCC3)=C2)=CC([N+](=O)[O-])=C1	REAL300004456006	0	46	0.0	-64.07	381.93	10.85	-53.22
O=C([O-])C1=NN(C2=CC=CC=C2)C(C(=O)NC2=CC=CC(C[NH+]3CCCC3)=C2)=C1	REAL300004456007	0	51	0.0	-77.96	410.48	11.08	-66.88
O=C([O-])C1=CC=C(C(=O)NC2=CC=CC(C[NH+]3CCCC3)=C2)O1	REAL300004456008	0	41	0.0	-66.71	338.21	8.47	-58.24
O=C([O-])C1=CC=CC=C1CCC(=O)NC1=CC=CC(C[NH+]2CCCC2)=C1	REAL300004456009	0	50	0.0	-77.99	388.76	11.30	-66.69
CC1=CC(C(=O)NC2=CC=CC(C[NH+]3CCCC3)=C2)=CC(C)=C1OCC(=O)[O-]	REAL300004456010	0	54	0.0	-79.77	424.57	11.80	-67.97
O=C([O-])C1=CC(CC(=O)NC2=CC=CC(C[NH+]3CCCC3)=C2)=CC=C1	REAL300004456011	0	47	0.0	-89.38	376.45	10.74	-78.64
O=C([O-])C1CCCC(C(=O)NC2=CC=CC(C[NH+]3CCCC3)=C2)C1	REAL300004456012	0	50	0.0	-86.00	371.14	10.14	-75.86
O=C([O-])C1=CC=C(C(=O)NC2=CC=CC(C[NH+]3CCCC3)=C2)C=N1	REAL300004456013	0	43	0.0	-77.46	347.65	8.29	-69.17
O=C([O-])C1=CC=C(C(=O)NC2=CC=CC(C[NH+]3CCCC3)=C2)N=C1	REAL300004456014	0	43	0.0	-68.40	349.18	8.34	-60.06
CC(C)(CC(=O)[O-])CC(=O)NC1=CC=CC(C[NH+]2CCCC2)=C1	REAL300004456015	0	49	0.0	-77.07	360.93	9.50	-67.57
O=C([O-])C1=CC=C(C(=O)NC2=CC=CC(C[NH+]3CCCC3)=C2)C(F)=C1	REAL300004456016	0	44	0.0	-78.38	356.30	10.14	-68.24
O=C([O-])C1=CN=C(C(=O)NC2=CC=CC(C[NH+]3CCCC3)=C2)C=N1	REAL300004456017	0	42	0.0	-70.60	344.76	6.48	-64.12
O=C([O-])[C@H]1CC[C@H](C(=O)NC2=CC=CC(C[NH+]3CCCC3)=C2)CC1	REAL300004456018	0	50	0.0	-76.92	378.53	10.34	-66.58
O=C([O-])C1CCC(C(=O)NC2=CC=CC(C[NH+]3CCCC3)=C2)CC1	REAL300004456019	0	50	0.0	-80.71	371.15	10.15	-70.56
O=C([O-])C1=CC=C(CC(=O)NC2=CC=CC(C[NH+]3CCCC3)=C2)C=C1	REAL300004456020	0	47	0.0	-89.43	376.18	10.76	-78.67
O=C([O-])C1=CN(CC(=O)NC2=CC=CC(C[NH+]3CCCC3)=C2)N=N1	REAL300004456021	0	43	0.0	-91.93	353.60	6.74	-85.19
CC1=NC(C(=O)NC2=CC=CC(C[NH+]3CCCC3)=C2)=CC=C1C(=O)[O-]	REAL300004456022	0	46	0.0	-61.96	364.95	8.85	-53.11
O=C([O-])C1=CC=C(C(=O)NC2=CC=CC(C[NH+]3CCCC3)=C2)C=C1	REAL300004456023	0	44	0.0	-77.98	351.77	10.07	-67.91
O=C([O-])[C@@H]1CC[C@H](C(=O)NC2=CC=CC(C[NH+]3CCCC3)=C2)C1	REAL300004456024	0	47	0.0	-83.79	358.84	9.66	-74.13
O=C([O-])CC1=CC=CC(C(=O)NC2=CC=CC(C[NH+]3CCCC3)=C2)=C1	REAL300004456025	0	47	0.0	-69.20	373.69	10.85	-58.35
O=C([O-])CC1=C(C(=O)NC2=CC=CC(C[NH+]3CCCC3)=C2)C=CO1	REAL300004456026	0	44	0.0	-85.23	354.25	8.99	-76.24
CC1=COC(CC(=O)[O-])=C1C(=O)NC1=CC=CC(C[NH+]2CCCC2)=C1	REAL300004456027	0	47	0.0	-79.32	381.06	9.60	-69.72
O=C([O-])C1=CC=NC(C(=O)NC2=CC=CC(C[NH+]3CCCC3)=C2)=C1	REAL300004456028	0	43	0.0	-77.14	349.38	8.36	-68.78
O=C([O-])C12CC(C(=O)NC3=CC=CC(C[NH+]4CCCC4)=C3)(C1)C2	REAL300004456029	0	45	0.0	-67.44	355.15	9.63	-57.81
O=C([O-])C1(C(=O)NC2=CC=CC(C[NH+]3CCCC3)=C2)CCC1	REAL300004456030	0	44	0.0	-56.08	338.72	9.05	-47.03
O=C([O-])C1CCC(CC(=O)NC2=CC=CC(C[NH+]3CCCC3)=C2)CC1	REAL300004456031	0	53	0.0	-69.02	389.61	10.81	-58.21
O=C([O-])C12CCC(C(=O)NC3=CC=CC(C[NH+]4CCCC4)=C3)(CC1)C2	REAL300004456032	0	51	0.0	-85.95	385.88	10.47	-75.48
O=C([O-])C12CCC(C(=O)NC3=CC=CC(C[NH+]4CCCC4)=C3)(CC1)CC2	REAL300004456033	0	54	0.0	-70.65	395.33	10.96	-59.69
CC(C)(CC(=O)[O-])CC(=O)NC1=CC=CC(C[NH+]2CCCC2)=C1	REAL300004456034	0	49	0.0	-77.07	360.93	9.50	-67.57
CC(CC(=O)[O-])CC(=O)NC1=CC=CC(C[NH+]2CCCC2)=C1	REAL300004456035	0	46	0.0	-65.81	350.90	9.14	-56.67
O=C([O-])C1=C2N=CC=C(C(=O)NC3=CC=CC(C[NH+]4CCCC4)=C3)N2N=C1	REAL300004456036	0	46	0.0	-79.01	373.57	9.37	-69.64
O=C([O-])CC1=C(C(=O)NC2=CC=CC(C[NH+]3CCCC3)=C2)NC2=CC=CC=C21	REAL300004456037	0	51	0.0	-86.56	403.92	10.78	-75.78
O=C([O-])C1=CC(C(=O)NC2=CC=CC(C[NH+]3CCCC3)=C2)=NO1	REAL300004456038	0	40	0.0	-66.23	332.29	7.65	-58.58
O=C([O-])C1(C(=O)NC2=CC=CC(C[NH+]3CCCC3)=C2)CCCC1	REAL300004456039	0	47	0.0	-56.64	353.49	9.65	-46.99
O=C([O-])C1=CC=C2CCCC(CC(=O)NC3=CC=CC(C[NH+]4CCCC4)=C3)C2=C1	REAL300004456040	0	57	0.0	-76.37	430.09	13.00	-63.37
CC1=C(C(=O)NC2=CC=CC(C[NH+]3CCCC3)=C2)C=C(C(=O)[O-])O1	REAL300004456041	0	44	0.0	-70.77	354.91	9.23	-61.54
CC1=C(C(=O)[O-])OC(C(=O)NC2=CC=CC(C[NH+]3CCCC3)=C2)=C1	REAL300004456042	0	44	0.0	-63.92	355.83	9.06	-54.86
O=C([O-])C1=CN(CC(=O)NC2=CC=CC(C[NH+]3CCCC3)=C2)N=C1	REAL300004456043	0	44	0.0	-87.73	358.50	8.23	-79.50
O=C([O-])C=CC1=CC=C(C(=O)NC2=CC=CC(C[NH+]3CCCC3)=C2)O1	REAL300004456044	0	45	0.0	-69.87	371.32	9.65	-60.22
O=C([O-])C1(C(=O)NC2=CC=CC(C[NH+]3CCCC3)=C2)CC2(CCC2)C1	REAL300004456045	0	51	0.0	-65.77	383.20	10.75	-55.02
O=C([O-])COC1=CC=C(C(=O)NC2=CC=CC(C[NH+]3CCCC3)=C2)C=C1	REAL300004456046	0	48	0.0	-77.81	382.80	10.35	-67.46
O=C([O-])C1=NN(C2=CC=CC=C2)C(C(=O)NC2=CC=CC(C[NH+]3CCCC3)=C2)C1	REAL300004456047	0	53	0.0	-71.15	420.03	10.64	-60.51
O=C([O-])CSCCC(=O)NC1=CC=CC(C[NH+]2CCCC2)=C1	REAL300004456048	0	44	0.0	-75.33	361.33	9.27	-66.06
O=C([O-])C1=CC=C(C(=O)NC2=CC=CC(C[NH+]3CCCC3)=C2)N=C1	REAL300004456049	0	43	0.0	-68.40	349.18	8.34	-60.06
CN1N=C(C(=O)[O-])C=C1C(=O)NC1=CC=CC(C[NH+]2CCCC2)=C1	REAL300004456050	0	44	0.0	-86.06	352.34	7.92	-78.14
C[C@@H]1C[C@H](C(=O)NC2=CC=CC(C[NH+]3CCCC3)=C2)O[C@H]1C(=O)[O-]	REAL300004456051	0	48	0.0	-85.53	375.43	9.59	-75.94
CC(C)(CCC(=O)[O-])C(=O)NC1=CC=CC(C[NH+]2CCCC2)=C1	REAL300004456052	0	49	0.0	-83.19	369.50	9.62	-73.57
O=C([O-])CC1=CC=C(C(=O)NC2=CC=CC(C[NH+]3CCCC3)=C2)C=C1	REAL300004456053	0	47	0.0	-76.12	373.97	10.84	-65.28
O=C([O-])C=CC1=CC=C(C(=O)NC2=CC=CC(C[NH+]3CCCC3)=C2)C=C1	REAL300004456054	0	48	0.0	-79.34	383.87	11.38	-67.96
O=C([O-])C1=COC(C=CC(=O)NC2=CC=CC(C[NH+]3CCCC3)=C2)=C1	REAL300004456055	0	45	0.0	-78.17	370.56	9.54	-68.63
O=C([O-])CCC1=CC=CC=C1C(=O)NC1=CC=CC(C[NH+]2CCCC2)=C1	REAL300004456056	0	50	0.0	-66.63	386.46	11.56	-55.07
O=C([O-])C1=C(COCC(=O)NC2=CC=CC(C[NH+]3CCCC3)=C2)OC=N1	REAL300004456057	0	47	0.0	-90.50	384.27	5.73	-84.77
O=C([O-])C1=CC=C(C=CC(=O)NC2=CC=CC(C[NH+]3CCCC3)=C2)O1	REAL300004456058	0	45	0.0	-74.19	372.36	9.88	-64.31
O=C([O-])[C@@H]1CC[C@H](C(=O)NC2=CC=CC(C[NH+]3CCCC3)=C2)C1	REAL300004456059	0	47	0.0	-83.79	358.84	9.66	-74.13
CC1=CC=C(C(=O)NC2=CC=CC(C[NH+]3CCCC3)=C2)C=C1C(=O)[O-]	REAL300004456060	0	47	0.0	-72.64	367.81	10.60	-62.04
O=C([O-])C1=CN=CC(C(=O)NC2=CC=CC(C[NH+]3CCCC3)=C2)=C1	REAL300004456061	0	43	0.0	-80.44	348.93	8.39	-72.05
CC1=NC=C(C(=O)[O-])C=C1C(=O)NC1=CC=CC(C[NH+]2CCCC2)=C1	REAL300004456062	0	46	0.0	-64.71	363.20	8.94	-55.77
O=C([O-])C1=NN(CC(=O)NC2=CC=CC(C[NH+]3CCCC3)=C2)C=C1	REAL300004456063	0	44	0.0	-101.05	357.86	8.24	-92.81
O=C([O-])C1=NN(CCCC(=O)NC2=CC=CC(C[NH+]3CCCC3)=C2)C=C1	REAL300004456064	0	50	0.0	-97.37	401.18	9.62	-87.75
O=C([O-])[C@@H]1CC[C@@H]1C(=O)NC1=CC=CC(C[NH+]2CCCC2)=C1	REAL300004456065	0	44	0.0	-77.16	338.96	8.98	-68.18
O=C([O-])CC[C@@H]1CC[C@H](C(=O)NC2=CC=CC(C[NH+]3CCCC3)=C2)O1	REAL300004456066	0	51	0.0	-87.28	396.09	9.95	-77.33
O=C(CC[C@@H]1C[C@H](C(=O)[O-])CO1)NC1=CC=CC(C[NH+]2CCCC2)=C1	REAL300004456067	0	51	0.0	-67.33	395.01	8.94	-58.39
O=C([O-])[C@@H]1CC[C@@H]1C(=O)NC1=CC=CC(C[NH+]2CCCC2)=C1	REAL300004456068	0	44	0.0	-77.16	338.96	8.98	-68.18
CC1=C(C(=O)NC2=CC=CC(C[NH+]3CCCC3)=C2)OC(C(=O)[O-])=C1	REAL300004456069	0	44	0.0	-66.85	356.00	9.15	-57.70
O=C([O-])[C@H]1C2C=CC(CC2)[C@H]1C(=O)NC1=CC=CC(C[NH+]2CCCC2)=C1	REAL300004456070	0	52	0.0	-62.28	382.93	11.13	-51.15
CC(C)C(C(=O)[O-])C(=O)NC1=CC=CC(C[NH+]2CCCC2)=C1	REAL300004456071	0	46	0.0	-63.88	342.78	9.14	-54.74
O=C([O-])[C@@H]1CCCC[C@@H]1C(=O)NC1=CC=CC(C[NH+]2CCCC2)=C1	REAL300004456072	0	50	0.0	-78.92	364.61	10.70	-68.22
O=C([O-])C1CCCN(CC(=O)NC2=CC=CC(C[NH+]3CCCC3)=C2)C1	REAL300004456073	1	52	0.0	-75.92	392.95	8.22	-67.70
O=C([O-])C1(C(=O)NC2=CC=CC(C[NH+]3CCCC3)=C2)CC1C1=CC=CC=C1	REAL300004456074	0	51	0.0	-60.19	393.59	11.98	-48.21
O=C([O-])CC1=C(C(=O)NC2=CC=CC(C[NH+]3CCCC3)=C2)NC2=CC=CC=C21	REAL300004456075	0	51	0.0	-86.56	403.92	10.78	-75.78
O=C([O-])C1=CN(CC(=O)NC2=CC=CC(C[NH+]3CCCC3)=C2)C2=CC=CC=C12	REAL300004456076	0	51	0.0	-99.23	409.80	12.20	-87.03
O=C([O-])C1CC12CC(C(=O)NC1=CC=CC(C[NH+]3CCCC3)=C1)C2	REAL300004456077	0	48	0.0	-70.14	374.20	10.43	-59.71
O=C([O-])[C@H]1C[C@@H](C(=O)NC2=CC=CC(C[NH+]3CCCC3)=C2)C1	REAL300004456078	0	44	0.0	-76.66	342.62	9.01	-67.65
CC(C)[C@@]1(C(=O)[O-])C[C@@H]1C(=O)NC1=CC=CC(C[NH+]2CCCC2)=C1	REAL300004456079	0	50	0.0	-68.03	381.39	11.17	-56.86
CC1=CC=C(C(=O)[O-])C=C1C(=O)NC1=CC=CC(C[NH+]2CCCC2)=C1	REAL300004456080	0	47	0.0	-66.70	367.53	10.75	-55.95
CC1(C(=O)[O-])CC(C(=O)NC2=CC=CC(C[NH+]3CCCC3)=C2)C1	REAL300004456081	0	47	0.0	-71.17	363.21	9.59	-61.58
O=C([O-])C1=C(C(=O)NC2=CC=CC(C[NH+]3CCCC3)=C2)C=CS1	REAL300004456082	0	41	0.0	-83.48	340.38	9.84	-73.64
O=C([O-])C1=NNC(C(=O)NC2=CC=CC(C[NH+]3CCCC3)=C2)=C1	REAL300004456083	0	41	0.0	-82.20	335.65	6.49	-75.71
O=C([O-])C1=CC(C(=O)NC2=CC=CC(C[NH+]3CCCC3)=C2)=NN1	REAL300004456083	1	41	0.0	-68.66	336.51	6.44	-62.22
CC1=C(C(=O)[O-])C=NC=C1C(=O)NC1=CC=CC(C[NH+]2CCCC2)=C1	REAL300004456084	0	46	0.0	-77.91	357.36	8.84	-69.07
CCCC(C(=O)[O-])C(=O)NC1=CC=CC(C[NH+]2CCCC2)=C1	REAL300004456085	0	46	0.0	-67.06	357.69	9.29	-57.77
CC1=CC(C(=O)[O-])=CC=C1C(=O)NC1=CC=CC(C[NH+]2CCCC2)=C1	REAL300004456086	0	47	0.0	-77.49	367.76	10.75	-66.74
O=C([O-])C1=CC=C(C(=O)NC2=CC=CC(C[NH+]3CCCC3)=C2)C(Cl)=C1	REAL300004456087	0	44	0.0	-76.46	364.26	10.57	-65.89
O=C([O-])C1CC2(C1)CC(C(=O)NC1=CC=CC(C[NH+]3CCCC3)=C1)C2	REAL300004456088	0	51	0.0	-79.93	392.75	10.94	-68.99
COC1=CC(C(=O)[O-])=NC(C(=O)NC2=CC=CC(C[NH+]3CCCC3)=C2)=C1	REAL300004456089	0	47	0.0	-64.70	379.55	7.67	-57.03
CN1C(C(=O)[O-])=CC=C1C(=O)NC1=CC=CC(C[NH+]2CCCC2)=C1	REAL300004456090	0	45	0.0	-71.13	351.93	9.53	-61.60
O=C([O-])C1(C(=O)NC2=CC=CC(C[NH+]3CCCC3)=C2)CC=CC1	REAL300004456091	0	45	0.0	-67.58	348.49	9.56	-58.02
O=C([O-])CCC1=CC=C(C(=O)NC2=CC=CC(C[NH+]3CCCC3)=C2)C=C1	REAL300004456092	0	50	0.0	-77.23	395.36	11.64	-65.59
CC1=C(C(=O)[O-])C(C(=O)NC2=CC=CC(C[NH+]3CCCC3)=C2)=NN1	REAL300004456093	0	44	0.0	-84.13	349.68	7.92	-76.21
O=C([O-])CC1(CC(=O)NC2=CC=CC(C[NH+]3CCCC3)=C2)CC1	REAL300004456094	0	47	0.0	-75.30	362.15	9.84	-65.46
O=C([O-])C1C(F)(F)C12CC(C(=O)NC1=CC=CC(C[NH+]3CCCC3)=C1)C2	REAL300004456095	0	48	0.0	-83.77	381.37	11.18	-72.59
O=C([O-])C1=NC(C(=O)NC2=CC=CC(C[NH+]3CCCC3)=C2)=CS1	REAL300004456096	0	40	0.0	-64.25	341.44	7.22	-57.03
C[C@]1(C(=O)NC2=CC=CC(C[NH+]3CCCC3)=C2)C[C@H]1C(=O)[O-]	REAL300004456097	0	44	0.0	-66.96	344.82	9.33	-57.63
CC1=C(C(=O)NC2=CC=CC(C[NH+]3CCCC3)=C2)C=C(C(=O)[O-])S1	REAL300004456098	0	44	0.0	-65.08	360.76	9.94	-55.14
O=C([O-])C1=CC2=C(S1)SC(C(=O)NC1=CC=CC(C[NH+]3CCCC3)=C1)=C2	REAL300004456099	0	44	0.0	-78.71	381.52	10.66	-68.05
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COC(C(=O)[O-])C(=O)NC1=CC=CC(C[NH+]2CCC(O)CC2)=C1	REAL300004456582	0	45	0.0	-66.68	355.32	5.11	-61.57
C[C@]1(C(=O)NC2=CC=CC(C[NH+]3CCC(O)CC3)=C2)C[C@H]1C(=O)[O-]	REAL300004456583	0	48	0.0	-72.48	372.64	6.69	-65.79
CC1=C(C(=O)NC2=CC=CC(C[NH+]3CCC(O)CC3)=C2)C=C(C(=O)[O-])S1	REAL300004456584	0	48	0.0	-72.92	389.44	7.33	-65.59
CC1=C(C(=O)[O-])C=CC(F)=C1C(=O)NC1=CC=CC(C[NH+]2CCC(O)CC2)=C1	REAL300004456585	0	51	0.0	-73.66	408.14	7.88	-65.78
O=C([O-])C1=NC=CC=C1CCC(=O)NC1=CC=CC(C[NH+]2CCC(O)CC2)=C1	REAL300004456586	0	53	0.0	-82.39	413.65	6.96	-75.43
O=C([O-])C12CC(C(=O)NC3=CC=CC(C[NH+]4CCC(O)CC4)=C3)(C1)OC2	REAL300004456587	0	50	0.0	-68.38	390.72	4.98	-63.40
CC(C(=O)[O-])C(=O)NC1=CC=CC(C[NH+]2CCC(O)CC2)=C1	REAL300004456588	0	44	0.0	-84.31	341.05	6.04	-78.27
O=C([O-])C1=CC=C(/C=C/C(=O)NC2=CC=CC(C[NH+]3CCC(O)CC3)=C2)C=C1	REAL300004456589	0	52	0.0	-86.72	414.68	8.67	-78.05
CC1CC1(C(=O)[O-])C(=O)NC1=CC=CC(C[NH+]2CCC(O)CC2)=C1	REAL300004456590	0	48	0.0	-67.47	371.13	6.63	-60.84
O=C([O-])C1(C(=O)NC2=CC=CC(C[NH+]3CCC(O)CC3)=C2)CC2(CCC2)C1	REAL300004456591	0	55	0.0	-69.58	411.56	8.16	-61.42
CN1N=CC(C(=O)[O-])=C1C(=O)NC1=CC=CC(C[NH+]2CCC(O)CC2)=C1	REAL300004456592	0	48	0.0	-93.06	374.49	6.11	-86.95
O=C([O-])C1=CSC2=C1NC(C(=O)NC1=CC=CC(C[NH+]3CCC(O)CC3)=C1)=C2	REAL300004456593	0	49	0.0	-72.96	405.32	6.50	-66.46
O=C([O-])C1=CC2=C(C=C(C(=O)NC3=CC=CC(C[NH+]4CCC(O)CC4)=C3)N2)S1	REAL300004456594	0	49	0.0	-83.05	405.53	6.64	-76.41
O=C([O-])C1=COC2=C1NC(C(=O)NC1=CC=CC(C[NH+]3CCC(O)CC3)=C1)=C2	REAL300004456595	0	49	0.0	-74.25	396.70	5.64	-68.61
CC1=C(C(=O)[O-])C=CC=C1C(=O)NC1=CC=CC(C[NH+]2CCC(O)CC2)=C1	REAL300004456596	0	51	0.0	-90.03	390.00	8.04	-81.99
O=C([O-])C1=CC=C(C=CC(=O)NC2=CC=CC(C[NH+]3CCC(O)CC3)=C2)C=N1	REAL300004456597	0	51	0.0	-86.83	410.44	6.90	-79.93
C=C1CCC1(C(=O)[O-])C(=O)NC1=CC=CC(C[NH+]2CCC(O)CC2)=C1	REAL300004456598	0	49	0.0	-70.07	380.58	6.95	-63.12
O=C([O-])C1=CSC(C(=O)NC2=CC=CC(C[NH+]3CCC(O)CC3)=C2)=C1	REAL300004456599	0	45	0.0	-88.35	373.39	6.50	-81.85
O=C([O-])[C@H]1[C@@H]2CC[C@@H](O2)[C@H]1C(=O)NC1=CC=CC(C[NH+]2CCC(O)CC2)=C1	REAL300004456600	0	53	0.0	-61.16	400.16	5.60	-55.56
CC(C)[C@]1(C(=O)NC2=CC=CC(C[NH+]3CCC(O)CC3)=C2)C[C@H]1C(=O)[O-]	REAL300004456601	0	54	0.0	-78.96	410.43	7.54	-71.42
CC1=CC(C(=O)[O-])=CC=C1CC(=O)NC1=CC=CC(C[NH+]2CCC(O)CC2)=C1	REAL300004456602	0	54	0.0	-95.29	421.29	8.64	-86.65
O=C([O-])C1=CSC(CC(=O)NC2=CC=CC(C[NH+]3CCC(O)CC3)=C2)=C1	REAL300004456603	0	48	0.0	-88.43	396.36	7.30	-81.13
O=C([O-])C1=CC=C(CC(=O)NC2=CC=CC(C[NH+]3CCC(O)CC3)=C2)C=C1F	REAL300004456604	0	51	0.0	-96.65	409.39	8.19	-88.46
CC1(C)[C@H](C(=O)[O-])[C@@H]1C(=O)NC1=CC=CC(C[NH+]2CCC(O)CC2)=C1	REAL300004456605	0	51	0.0	-75.17	386.83	7.03	-68.14
O=C([O-])C12CCC(C(=O)NC3=CC=CC(C[NH+]4CCC(O)CC4)=C3)(CC1)CC2	REAL300004456606	0	58	0.0	-74.85	423.78	8.37	-66.48
O=C([O-])C1CCC[N@H+](CC(=O)NC2=CC=CC=C2CN2CCC3=CC=CC=C32)C1	REAL300004456664	0	56	0.0	-46.33	418.56	11.05	-35.28
O=C([O-])C1CCC[N@@H+](CC(=O)NC2=CC=CC=C2CN2CCC3=CC=CC=C32)C1	REAL300004456664	1	56	0.0	-47.14	416.87	10.52	-36.62
C[NH+](C)CC1=CC=CC(NC(=O)C2=CC=CC(OCC(=O)[O-])=C2)=C1	REAL300004456691	0	44	0.0	-73.01	358.31	9.26	-63.75
C[NH+](C)CC1=CC=CC(NC(=O)C2=CC=C(C(=O)[O-])S2)=C1	REAL300004456692	0	37	0.0	-72.27	321.56	8.15	-64.12
CC(SC1=CC=CC=C1C(=O)NC1=CC=CC(C[NH+](C)C)=C1)C(=O)[O-]	REAL300004456693	0	47	0.0	-89.86	380.34	10.73	-79.13
CCOC1=CC(C(=O)NC2=CC=CC(C[NH+](C)C)=C2)=CC=C1OCC(=O)[O-]	REAL300004456694	0	51	0.0	-84.36	409.30	9.93	-74.43
C[NH+](C)CC1=CC=CC(NC(=O)CCC2=CC=C(C(=O)[O-])C=C2)=C1	REAL300004456695	0	46	0.0	-83.41	373.59	10.46	-72.95
C[NH+](C)CC1=CC=CC(NC(=O)C=CC2=CC=C(C(=O)[O-])C=C2)=C1	REAL300004456696	0	44	0.0	-83.15	361.78	10.17	-72.98
C[NH+](C)CC1=CC=CC(NC(=O)CNS(=O)(=O)C2=CC=C(C(=O)[O-])C=C2)=C1	REAL300004456697	0	48	0.0	-81.30	406.25	5.36	-75.94
C[NH+](C)CC1=CC=CC(NC(=O)C2=CC(C(=O)[O-])=CC([N+](=O)[O-])=C2)=C1	REAL300004456698	0	42	0.0	-65.49	355.40	9.65	-55.84
C[NH+](C)CC1=CC=CC(NC(=O)C2=CC(C(=O)[O-])=CC([N+](=O)[O-])=C2)=C1	REAL300004456699	0	42	0.0	-65.49	355.40	9.65	-55.84
CC1=C(C(=O)[O-])C=NN1C1=CC=C(C(=O)NC2=CC=CC(C[NH+](C)C)=C2)C=C1	REAL300004456700	0	50	0.0	-83.29	402.52	10.52	-72.77
C[NH+](C)CC1=CC=CC(NC(=O)C2=CC(C(=O)[O-])=NN2C2=CC=CC=C2)=C1	REAL300004456701	0	47	0.0	-80.43	386.64	10.00	-70.43
C[NH+](C)CC1=CC=CC(NC(=O)CCC2=CC=CC=C2C(=O)[O-])=C1	REAL300004456702	0	46	0.0	-79.67	364.50	10.20	-69.47
CC1=CC(C(=O)NC2=CC=CC(C[NH+](C)C)=C2)=CC(C)=C1OCC(=O)[O-]	REAL300004456703	0	50	0.0	-81.55	400.32	10.70	-70.85
C[NH+](C)CC1=CC=CC(NC(=O)CC2=CC=CC(C(=O)[O-])=C2)=C1	REAL300004456704	0	43	0.0	-91.13	352.20	9.64	-81.49
C[NH+](C)CC1=CC=CC(NC(=O)C2CCCC(C(=O)[O-])C2)=C1	REAL300004456705	0	46	0.0	-90.21	347.38	9.05	-81.16
C[NH+](C)CC1=CC=CC(NC(=O)C2=CC=C(C(=O)[O-])C=C2F)=C1	REAL300004456706	0	40	0.0	-69.30	332.02	9.04	-60.26
C[NH+](C)CC1=CC=CC(NC(=O)C2=CN=C(C(=O)[O-])C=N2)=C1	REAL300004456707	0	38	0.0	-71.43	320.53	5.38	-66.05
C[NH+](C)CC1=CC=CC(NC(=O)[C@H]2CC[C@H](C(=O)[O-])CC2)=C1	REAL300004456708	0	46	0.0	-78.35	351.84	9.18	-69.17
C[NH+](C)CC1=CC=CC(NC(=O)C2CCC(C(=O)[O-])CC2)=C1	REAL300004456709	0	46	0.0	-79.32	353.90	9.20	-70.12
C[NH+](C)CC1=CC=CC(NC(=O)CC2=CC=C(C(=O)[O-])C=C2)=C1	REAL300004456710	0	43	0.0	-89.43	352.17	9.65	-79.78
C[NH+](C)CC1=CC=CC(NC(=O)CN2C=C(C(=O)[O-])N=N2)=C1	REAL300004456711	0	39	0.0	-93.36	329.10	5.65	-87.71
CC1=NC(C(=O)NC2=CC=CC(C[NH+](C)C)=C2)=CC=C1C(=O)[O-]	REAL300004456712	0	42	0.0	-69.43	341.22	7.76	-61.67
C[NH+](C)CC1=CC=CC(NC(=O)C2=CC(Br)=CC(C(=O)[O-])=C2)=C1	REAL300004456713	0	40	0.0	-82.64	348.56	9.58	-73.06
C[NH+](C)CC1=CC=CC(NC(=O)C2=CC=CC(CC(=O)[O-])=C2)=C1	REAL300004456714	0	43	0.0	-81.06	349.74	9.72	-71.34
C[NH+](C)CC1=CC=CC(NC(=O)C2=CC=CC=C2C2=CC=CC=C2C(=O)[O-])=C1	REAL300004456715	0	50	0.0	-71.73	393.56	12.32	-59.41
C[NH+](C)CC1=CC=CC(NC(=O)C2=C(CC(=O)[O-])OC=C2)=C1	REAL300004456716	0	40	0.0	-69.79	329.68	7.90	-61.89
CC1=COC(CC(=O)[O-])=C1C(=O)NC1=CC=CC(C[NH+](C)C)=C1	REAL300004456717	0	43	0.0	-81.51	356.81	8.50	-73.01
C[NH+](C)CC1=CC=CC(NC(=O)CC2CCC(C(=O)[O-])CC2)=C1	REAL300004456718	0	49	0.0	-85.56	372.32	9.90	-75.66
C[NH+](C)CC1=CC=CC(NC(=O)C23CCC(C(=O)[O-])(CC2)C3)=C1	REAL300004456719	0	47	0.0	-87.82	361.49	9.36	-78.46
C[NH+](C)CC1=CC=CC(NC(=O)C23CCC(C(=O)[O-])(CC2)CC3)=C1	REAL300004456720	0	50	0.0	-79.59	371.06	9.86	-69.73
C[NH+](C)CC1=CC=CC(NC(=O)C2=CC=NC3=C(C(=O)[O-])C=NN32)=C1	REAL300004456721	0	42	0.0	-80.61	349.37	8.27	-72.34
C[NH+](C)CC1=CC=CC(NC(=O)C2=C(CC(=O)[O-])C3=CC=CC=C3N2)=C1	REAL300004456722	0	47	0.0	-91.96	379.43	9.70	-82.26
C[NH+](C)CC1=CC=CC(NC(=O)CC2CCCC3=CC=C(C(=O)[O-])C=C32)=C1	REAL300004456723	0	53	0.0	-79.15	406.41	11.86	-67.29
CC1=C(C(=O)NC2=CC=CC(C[NH+](C)C)=C2)C=C(C(=O)[O-])O1	REAL300004456724	0	40	0.0	-72.33	330.66	8.13	-64.20
CC1=C(C(=O)[O-])OC(C(=O)NC2=CC=CC(C[NH+](C)C)=C2)=C1	REAL300004456725	0	40	0.0	-68.29	331.62	7.96	-60.33
C[NH+](C)CC1=CC=CC(NC(=O)CN2C=C(C(=O)[O-])C=N2)=C1	REAL300004456726	0	40	0.0	-89.54	334.24	7.13	-82.41
C[NH+](C)CC1=CC=CC(NC(=O)C2=CC=C(C=CC(=O)[O-])O2)=C1	REAL300004456727	0	41	0.0	-71.29	347.07	8.55	-62.74
C[NH+](C)CC1=CC=CC(NC(=O)C2(C(=O)[O-])CC3(CCC3)C2)=C1	REAL300004456728	0	47	0.0	-61.88	358.61	9.66	-52.22
C[NH+](C)CC1=CC=CC(NC(=O)C2=CC=C(OCC(=O)[O-])C=C2)=C1	REAL300004456729	0	44	0.0	-70.36	358.24	9.26	-61.10
C[NH+](C)CC1=CC=CC(NC(=O)C2CC(C(=O)[O-])=NN2C2=CC=CC=C2)=C1	REAL300004456730	0	49	0.0	-90.67	395.64	9.53	-81.14
CN1N=C(C(=O)[O-])C=C1C(=O)NC1=CC(C[NH+](C)C)=CC=C1	REAL300004456731	0	40	0.0	-89.36	328.12	6.82	-82.54
C[C@@H]1C[C@H](C(=O)NC2=CC=CC(C[NH+](C)C)=C2)O[C@H]1C(=O)[O-]	REAL300004456732	0	44	0.0	-72.43	349.50	8.41	-64.02
C[NH+](C)CC1=CC=CC(NC(=O)C2=CC=C(CC(=O)[O-])C=C2)=C1	REAL300004456733	0	43	0.0	-76.69	349.71	9.74	-66.95
C[NH+](C)CC1=CC=CC(NC(=O)C2=CC=C(C=CC(=O)[O-])C=C2)=C1	REAL300004456734	0	44	0.0	-72.93	359.31	10.29	-62.64
C[NH+](C)CC1=CC=CC(NC(=O)C=CC2=CC(C(=O)[O-])=CO2)=C1	REAL300004456735	0	41	0.0	-79.99	346.57	8.43	-71.56
C[NH+](C)CC1=CC=CC(NC(=O)C2=CC=CC=C2CCC(=O)[O-])=C1	REAL300004456736	0	46	0.0	-68.87	362.21	10.46	-58.41
C[NH+](C)CC1=CC=CC(NC(=O)COCC2=C(C(=O)[O-])N=CO2)=C1	REAL300004456737	0	43	0.0	-92.36	360.29	4.64	-87.72
C[NH+](C)CC1=CC=CC(NC(=O)C=CC2=CC=C(C(=O)[O-])O2)=C1	REAL300004456738	0	41	0.0	-75.78	348.10	8.77	-67.01
CC1=CC=C(C(=O)NC2=CC=CC(C[NH+](C)C)=C2)C=C1C(=O)[O-]	REAL300004456739	0	43	0.0	-90.31	343.30	9.52	-80.79
CC1=NC=C(C(=O)[O-])C=C1C(=O)NC1=CC=CC(C[NH+](C)C)=C1	REAL300004456740	0	42	0.0	-65.81	338.55	7.85	-57.96
C[NH+](C)CC1=CC=CC(NC(=O)CN2C=CC(C(=O)[O-])=N2)=C1	REAL300004456741	0	40	0.0	-99.81	333.34	7.15	-92.66
C[NH+](C)CC1=CC=CC(NC(=O)CCCN2C=CC(C(=O)[O-])=N2)=C1	REAL300004456742	0	46	0.0	-99.23	376.97	8.52	-90.71
C[NH+](C)CC1=CC=CC(NC(=O)[C@H]2CC[C@@H](CCC(=O)[O-])O2)=C1	REAL300004456743	0	47	0.0	-88.89	371.26	8.80	-80.09
C[NH+](C)CC1=CC=CC(NC(=O)CC[C@@H]2C[C@H](C(=O)[O-])CO2)=C1	REAL300004456744	0	47	0.0	-77.38	370.12	7.77	-69.61
CC1=C(C(=O)NC2=CC=CC(C[NH+](C)C)=C2)OC(C(=O)[O-])=C1	REAL300004456745	0	40	0.0	-68.34	331.75	8.05	-60.29
C[NH+](C)CC1=CC=CC(NC(=O)[C@@H]2C3C=CC(CC3)[C@@H]2C(=O)[O-])=C1	REAL300004456746	0	48	0.0	-65.75	358.66	10.06	-55.69
C[NH+](C)CC1=CC=CC(NC(=O)[C@H]2CCCC[C@H]2C(=O)[O-])=C1	REAL300004456747	0	46	0.0	-80.87	340.41	9.60	-71.27
C[NH+](C)CC1=CC=CC(NC(=O)CN2CCCC(C(=O)[O-])C2)=C1	REAL300004456748	1	48	0.0	-77.58	366.42	7.02	-70.56
C[NH+](C)CC1=CC=CC(NC(=O)C2(C(=O)[O-])CC2C2=CC=CC=C2)=C1	REAL300004456749	0	47	0.0	-61.91	367.05	10.78	-51.13
C[NH+](C)CC1=CC=CC(NC(=O)C2=C(CC(=O)[O-])C3=CC=CC=C3N2)=C1	REAL300004456750	0	47	0.0	-91.96	379.43	9.70	-82.26
C[NH+](C)CC1=CC=CC(NC(=O)CN2C=C(C(=O)[O-])C3=CC=CC=C32)=C1	REAL300004456751	0	47	0.0	-98.72	385.54	11.10	-87.62
C[NH+](C)CC1=CC=CC(NC(=O)C2CC3(CC3C(=O)[O-])C2)=C1	REAL300004456752	0	44	0.0	-71.00	349.92	9.33	-61.67
CC(C)[C@@]1(C(=O)[O-])C[C@@H]1C(=O)NC1=CC=CC(C[NH+](C)C)=C1	REAL300004456753	0	46	0.0	-88.91	355.24	9.96	-78.95
CC1=CC=C(C(=O)[O-])C=C1C(=O)NC1=CC=CC(C[NH+](C)C)=C1	REAL300004456754	0	43	0.0	-67.29	343.02	9.65	-57.64
C[NH+](C)CC1=CC=CC(NC(=O)C2=C(C(=O)[O-])SC=C2)=C1	REAL300004456755	0	37	0.0	-85.78	316.12	8.73	-77.05
CC1=C(C(=O)[O-])C=NC=C1C(=O)NC1=CC=CC(C[NH+](C)C)=C1	REAL300004456756	0	42	0.0	-79.68	333.10	7.74	-71.94
CC1=CC(C(=O)[O-])=CC=C1C(=O)NC1=CC=CC(C[NH+](C)C)=C1	REAL300004456757	0	43	0.0	-78.90	343.04	9.66	-69.24
C[NH+](C)CC1=CC=CC(NC(=O)C2=CC=C(C(=O)[O-])C=C2Cl)=C1	REAL300004456758	0	40	0.0	-68.54	339.97	9.47	-59.07
C[NH+](C)CC1=CC=CC(NC(=O)C2CC3(CC(C(=O)[O-])C3)C2)=C1	REAL300004456759	0	47	0.0	-80.24	368.43	9.83	-70.41
COC1=CC(C(=O)[O-])=NC(C(=O)NC2=CC=CC(C[NH+](C)C)=C2)=C1	REAL300004456760	0	43	0.0	-66.08	355.37	6.56	-59.52
CN1C(C(=O)[O-])=CC=C1C(=O)NC1=CC(C[NH+](C)C)=CC=C1	REAL300004456761	0	41	0.0	-72.70	327.67	8.43	-64.27
C[NH+](C)CC1=CC=CC(NC(=O)C2=CC=C(CCC(=O)[O-])C=C2)=C1	REAL300004456762	0	46	0.0	-69.98	370.80	10.57	-59.41
CC1=C(C(=O)[O-])C(C(=O)NC2=CC=CC(C[NH+](C)C)=C2)=NN1	REAL300004456763	0	40	0.0	-86.09	325.43	6.82	-79.27
C[NH+](C)CC1=CC=CC(NC(=O)C2CC3(C2)C(C(=O)[O-])C3(F)F)=C1	REAL300004456764	0	44	0.0	-85.85	357.12	10.08	-75.77
C[NH+](C)CC1=CC=CC(NC(=O)C2=CSC(C(=O)[O-])=N2)=C1	REAL300004456765	0	36	0.0	-63.85	317.17	6.12	-57.73
CC1=C(C(=O)NC2=CC=CC(C[NH+](C)C)=C2)C=C(C(=O)[O-])S1	REAL300004456766	0	40	0.0	-69.41	336.76	8.82	-60.59
C[NH+](C)CC1=CC=CC(NC(=O)C2=CC3=C(SC(C(=O)[O-])=C3)S2)=C1	REAL300004456767	0	40	0.0	-79.92	357.09	9.57	-70.35
COC1=CC(C(=O)[O-])=C(Cl)C(C(=O)NC2=CC=CC(C[NH+](C)C)=C2)=C1	REAL300004456768	0	44	0.0	-81.13	365.27	8.65	-72.48
CC1=C(C(=O)[O-])C=CC(F)=C1C(=O)NC1=CC=CC(C[NH+](C)C)=C1	REAL300004456769	0	43	0.0	-70.72	355.54	9.38	-61.34
C[NH+](C)CC1=CC=CC(NC(=O)C2=CC3=C(C(=O)[O-])C=CC=C3S2)=C1	REAL300004456770	0	43	0.0	-90.09	362.69	10.26	-79.83
C[NH+](C)CC1=CC=CC(NC(=O)CCC2=CC=CN=C2C(=O)[O-])=C1	REAL300004456771	0	45	0.0	-80.68	361.01	8.45	-72.23
C[NH+](C)CC1=CC=CC(NC(=O)C23CC(C(=O)[O-])(C2)CO3)=C1	REAL300004456772	0	42	0.0	-73.90	337.81	6.54	-67.36
C[NH+](C)CC1=CC=CC(NC(=O)/C=C/C2=CC=C(C(=O)[O-])C=C2)=C1	REAL300004456773	0	44	0.0	-83.15	361.78	10.17	-72.98
C[NH+](C)CC1=CC=CC(NC(=O)C2(C(=O)[O-])CC3(CCC3)C2)=C1	REAL300004456774	0	47	0.0	-61.88	358.61	9.66	-52.22
CN1N=CC(C(=O)[O-])=C1C(=O)NC1=CC(C[NH+](C)C)=CC=C1	REAL300004456775	0	40	0.0	-89.87	322.15	7.58	-82.29
C[NH+](C)CC1=CC=CC(NC(=O)C2=CC3=C(N2)C(C(=O)[O-])=CS3)=C1	REAL300004456776	0	41	0.0	-70.08	352.44	8.00	-62.08
C[NH+](C)CC1=CC=CC(NC(=O)C2=CC3=C(C=C(C(=O)[O-])S3)N2)=C1	REAL300004456777	0	41	0.0	-79.11	352.85	8.13	-70.98
C[NH+](C)CC1=CC=CC(NC(=O)C2=CC3=C(N2)C(C(=O)[O-])=CO3)=C1	REAL300004456778	0	41	0.0	-71.45	343.80	7.14	-64.31
CC1=C(C(=O)[O-])C=CC=C1C(=O)NC1=CC=CC(C[NH+](C)C)=C1	REAL300004456779	0	43	0.0	-86.66	337.35	9.53	-77.13
C[NH+](C)CC1=CC=CC(NC(=O)C=CC2=CC=C(C(=O)[O-])N=C2)=C1	REAL300004456780	0	43	0.0	-83.67	357.77	8.39	-75.28
C[NH+](C)CC1=CC=CC(NC(=O)C2=CC(C(=O)[O-])=CS2)=C1	REAL300004456781	0	37	0.0	-84.88	320.45	8.00	-76.88
C[NH+](C)CC1=CC=CC(NC(=O)[C@@H]2[C@H]3CC[C@H](O3)[C@@H]2C(=O)[O-])=C1	REAL300004456782	0	45	0.0	-82.60	347.74	7.14	-75.46
C[NH+](C)CC1=CC=CC(NC(=O)C2=CC=CC3=C(C(=O)[O-])C=CC=C23)=C1	REAL300004456783	0	46	0.0	-83.80	363.54	11.06	-72.74
CC(C)[C@]1(C(=O)NC2=CC=CC(C[NH+](C)C)=C2)C[C@H]1C(=O)[O-]	REAL300004456784	0	46	0.0	-68.92	357.45	8.98	-59.94
CC1=CC(C(=O)[O-])=CC=C1CC(=O)NC1=CC=CC(C[NH+](C)C)=C1	REAL300004456785	0	46	0.0	-90.90	368.88	10.12	-80.78
C[NH+](C)CC1=CC=CC(NC(=O)CC2=CC(C(=O)[O-])=CS2)=C1	REAL300004456786	0	40	0.0	-84.62	343.72	8.79	-75.83
C[NH+](C)CC1=CC=CC(NC(=O)CC2=CC=C(C(=O)[O-])C(F)=C2)=C1	REAL300004456787	0	43	0.0	-93.68	356.74	9.68	-84.00
C[NH+](C)CC1=CC=CC(NC(=O)C2=C3CCCCC3=C(C(=O)[O-])S2)=C1	REAL300004456788	0	47	0.0	-72.59	376.50	10.52	-62.07
C[NH+](C)CC1=CC=CC(NC(=O)C23CCC(C(=O)[O-])(CC2)CC3)=C1	REAL300004456789	0	50	0.0	-79.59	371.06	9.86	-69.73
O=C(C[N@H+]1CCCC(C(=O)[O-])C1)NCC(C1=CC=CC=C1)N1CCOCC1	REAL300004456868	0	56	0.0	-50.68	407.64	6.72	-43.96
O=C(C[N@@H+]1CCCC(C(=O)[O-])C1)NCC(C1=CC=CC=C1)N1CCOCC1	REAL300004456868	1	56	0.0	-47.93	412.32	6.83	-41.10
O=C([O-])C1(C(=O)NCC(C2=CC=CC=C2)[N@@H+]2CCC3=C(C=CS3)C2)CC1	REAL300004456917	1	48	0.0	-53.69	386.71	10.74	-42.95
O=C([O-])C1(C(=O)NCC(C2=CC=CC=C2)[N@H+]2CCC3=C(C=CS3)C2)CC1	REAL300004456917	1	48	0.0	-46.34	384.45	11.60	-34.74
O=C([O-])C1(C(=O)NCC(C2=CC=CC=C2)[N@@H+]2CCC3=C(C=CS3)C2)CC1	REAL300004456918	1	48	0.0	-53.69	386.71	10.74	-42.95
O=C([O-])C1(C(=O)NCC(C2=CC=CC=C2)[N@H+]2CCC3=C(C=CS3)C2)CC1	REAL300004456918	1	48	0.0	-46.34	384.45	11.60	-34.74
O=C([O-])[C@@H]1CC[C@H](C(=O)NCC(C2=CC=CC=C2)[N@@H+]2CCC3=C(C=CS3)C2)C1	REAL300004456919	1	54	0.0	-81.74	421.18	12.69	-69.05
O=C([O-])[C@@H]1CC[C@H](C(=O)NCC(C2=CC=CC=C2)[N@H+]2CCC3=C(C=CS3)C2)C1	REAL300004456919	1	54	0.0	-79.43	421.73	11.79	-67.64
O=C([O-])C12CC(C(=O)NCC(C3=CC=CC=C3)[N@@H+]3CCC4=C(C=CS4)C3)(C1)C2	REAL300004456920	1	52	0.0	-75.01	418.88	11.79	-63.22
O=C([O-])C12CC(C(=O)NCC(C3=CC=CC=C3)[N@H+]3CCC4=C(C=CS4)C3)(C1)C2	REAL300004456920	1	52	0.0	-73.91	417.53	11.72	-62.19
O=C([O-])C1(C(=O)NCC(C2=CC=CC=C2)[N@@H+]2CCC3=C(C=CS3)C2)CCC1	REAL300004456921	1	51	0.0	-51.32	402.16	11.21	-40.11
O=C([O-])C1(C(=O)NCC(C2=CC=CC=C2)[N@H+]2CCC3=C(C=CS3)C2)CCC1	REAL300004456921	1	51	0.0	-50.44	400.99	11.19	-39.25
CC(C)(C(=O)[O-])C(=O)NCC(C1=CC=CC=C1)[N@@H+]1CCC2=C(C=CS2)C1	REAL300004456922	1	50	0.0	-74.33	394.32	11.44	-62.89
CC(C)(C(=O)[O-])C(=O)NCC(C1=CC=CC=C1)[N@H+]1CCC2=C(C=CS2)C1	REAL300004456922	1	50	0.0	-74.64	394.33	11.40	-63.24
O=C([O-])CCCC(=O)NCC(C1=CC=CC=C1)[N@@H+]1CCC2=C(C=CS2)C1	REAL300004456923	1	50	0.0	-76.85	402.26	10.83	-66.02
O=C([O-])CCCC(=O)NCC(C1=CC=CC=C1)[N@H+]1CCC2=C(C=CS2)C1	REAL300004456923	1	50	0.0	-77.25	398.66	11.65	-65.60
CC(CC(=O)[O-])CC(=O)NCC(C1=CC=CC=C1)[N@@H+]1CCC2=C(C=CS2)C1	REAL300004456924	1	53	0.0	-75.48	412.04	12.04	-63.44
CC(CC(=O)[O-])CC(=O)NCC(C1=CC=CC=C1)[N@H+]1CCC2=C(C=CS2)C1	REAL300004456924	1	53	0.0	-76.66	411.25	12.09	-64.57
O=C([O-])C1(C(=O)NCC(C2=CC=CC=C2)[N@@H+]2CCC3=C(C=CS3)C2)CCCC1	REAL300004456926	1	54	0.0	-58.86	418.15	11.71	-47.15
O=C([O-])C1(C(=O)NCC(C2=CC=CC=C2)[N@H+]2CCC3=C(C=CS3)C2)CCCC1	REAL300004456926	1	54	0.0	-52.58	418.66	11.87	-40.71
O=C([O-])COCC(=O)NCC(C1=CC=CC=C1)[N@@H+]1CCC2=C(C=CS2)C1	REAL300004456927	1	48	0.0	-77.55	393.88	10.04	-67.51
O=C([O-])COCC(=O)NCC(C1=CC=CC=C1)[N@H+]1CCC2=C(C=CS2)C1	REAL300004456927	1	48	0.0	-77.11	393.08	10.03	-67.08
O=C([O-])[C@@H]1CC[C@H](C(=O)NCC(C2=CC=CC=C2)[N@@H+]2CCC3=C(C=CS3)C2)C1	REAL300004456928	1	54	0.0	-81.74	421.18	12.69	-69.05
O=C([O-])[C@@H]1CC[C@H](C(=O)NCC(C2=CC=CC=C2)[N@H+]2CCC3=C(C=CS3)C2)C1	REAL300004456928	1	54	0.0	-79.43	421.73	11.79	-67.64
O=C([O-])[C@@H]1CC[C@@H]1C(=O)NCC(C1=CC=CC=C1)[N@@H+]1CCC2=C(C=CS2)C1	REAL300004456929	1	51	0.0	-53.70	400.39	11.92	-41.78
O=C([O-])[C@@H]1CC[C@@H]1C(=O)NCC(C1=CC=CC=C1)[N@H+]1CCC2=C(C=CS2)C1	REAL300004456929	1	51	0.0	-62.27	402.70	11.09	-51.18
O=C([O-])[C@@H]1CC[C@@H]1C(=O)NCC(C1=CC=CC=C1)[N@@H+]1CCC2=C(C=CS2)C1	REAL300004456930	1	51	0.0	-53.70	400.39	11.92	-41.78
O=C([O-])[C@@H]1CC[C@@H]1C(=O)NCC(C1=CC=CC=C1)[N@H+]1CCC2=C(C=CS2)C1	REAL300004456930	1	51	0.0	-62.27	402.70	11.09	-51.18
O=C([O-])[C@@H]1C[C@@H]1C(=O)NCC(C1=CC=CC=C1)[N@@H+]1CCC2=C(C=CS2)C1	REAL300004456931	1	48	0.0	-69.93	386.49	11.60	-58.33
O=C([O-])[C@@H]1C[C@@H]1C(=O)NCC(C1=CC=CC=C1)[N@H+]1CCC2=C(C=CS2)C1	REAL300004456931	1	48	0.0	-75.77	386.54	11.62	-64.15
CCC(C(=O)[O-])C(=O)NCC(C1=CC=CC=C1)[N@@H+]1CCC2=C(C=CS2)C1	REAL300004456932	1	50	0.0	-53.92	400.15	10.65	-43.27
CCC(C(=O)[O-])C(=O)NCC(C1=CC=CC=C1)[N@H+]1CCC2=C(C=CS2)C1	REAL300004456932	1	50	0.0	-54.13	394.06	10.72	-43.41
CC(C)C(C(=O)[O-])C(=O)NCC(C1=CC=CC=C1)[N@@H+]1CCC2=C(C=CS2)C1	REAL300004456933	1	53	0.0	-54.20	410.78	11.31	-42.89
CC(C)C(C(=O)[O-])C(=O)NCC(C1=CC=CC=C1)[N@H+]1CCC2=C(C=CS2)C1	REAL300004456933	1	53	0.0	-54.22	409.89	11.30	-42.92
O=C([O-])[C@@H]1C[C@H]1C(=O)NCC(C1=CC=CC=C1)[N@@H+]1CCC2=C(C=CS2)C1	REAL300004456934	1	48	0.0	-70.37	391.82	10.74	-59.63
O=C([O-])[C@@H]1C[C@H]1C(=O)NCC(C1=CC=CC=C1)[N@H+]1CCC2=C(C=CS2)C1	REAL300004456934	1	48	0.0	-67.41	390.06	11.62	-55.79
O=C([O-])[C@H]1C[C@@H](C(=O)NCC(C2=CC=CC=C2)[N@@H+]2CCC3=C(C=CS3)C2)C1	REAL300004456935	1	51	0.0	-73.34	406.09	11.18	-62.16
O=C([O-])[C@H]1C[C@@H](C(=O)NCC(C2=CC=CC=C2)[N@H+]2CCC3=C(C=CS3)C2)C1	REAL300004456935	1	51	0.0	-74.58	405.47	12.08	-62.50
CC1(C(=O)[O-])CC(C(=O)NCC(C2=CC=CC=C2)[N@@H+]2CCC3=C(C=CS3)C2)C1	REAL300004456936	1	54	0.0	-75.53	424.60	11.60	-63.93
CC1(C(=O)[O-])CC(C(=O)NCC(C2=CC=CC=C2)[N@H+]2CCC3=C(C=CS3)C2)C1	REAL300004456936	1	54	0.0	-66.25	423.26	11.59	-54.66
CCCC(C(=O)[O-])C(=O)NCC(C1=CC=CC=C1)[N@@H+]1CCC2=C(C=CS2)C1	REAL300004456938	1	53	0.0	-54.22	416.45	11.50	-42.72
CCCC(C(=O)[O-])C(=O)NCC(C1=CC=CC=C1)[N@H+]1CCC2=C(C=CS2)C1	REAL300004456938	1	53	0.0	-58.09	420.73	11.42	-46.67
O=C([O-])C1(C(=O)NCC(C2=CC=CC=C2)[N@@H+]2CCC3=C(C=CS3)C2)CC=CC1	REAL300004456939	1	52	0.0	-57.26	410.48	11.71	-45.55
O=C([O-])C1(C(=O)NCC(C2=CC=CC=C2)[N@H+]2CCC3=C(C=CS3)C2)CC=CC1	REAL300004456939	1	52	0.0	-57.30	411.43	11.73	-45.57
O=C([O-])CC1(CC(=O)NCC(C2=CC=CC=C2)[N@@H+]2CCC3=C(C=CS3)C2)CC1	REAL300004456940	1	54	0.0	-63.63	427.68	11.94	-51.69
O=C([O-])CC1(CC(=O)NCC(C2=CC=CC=C2)[N@H+]2CCC3=C(C=CS3)C2)CC1	REAL300004456940	1	54	0.0	-62.02	424.88	11.96	-50.06
COC(C(=O)[O-])C(=O)NCC(C1=CC=CC=C1)[N@@H+]1CCC2=C(C=CS2)C1	REAL300004456941	1	48	0.0	-59.90	391.39	9.92	-49.98
COC(C(=O)[O-])C(=O)NCC(C1=CC=CC=C1)[N@H+]1CCC2=C(C=CS2)C1	REAL300004456941	1	48	0.0	-58.76	389.82	9.94	-48.82
C[C@]1(C(=O)NCC(C2=CC=CC=C2)[N@@H+]2CCC3=C(C=CS3)C2)C[C@H]1C(=O)[O-]	REAL300004456942	1	51	0.0	-52.44	399.91	12.72	-39.72
C[C@]1(C(=O)NCC(C2=CC=CC=C2)[N@H+]2CCC3=C(C=CS3)C2)C[C@H]1C(=O)[O-]	REAL300004456942	1	51	0.0	-73.36	410.72	11.19	-62.17
CC(C(=O)[O-])C(=O)NCC(C1=CC=CC=C1)[N@@H+]1CCC2=C(C=CS2)C1	REAL300004456943	1	47	0.0	-72.65	376.45	10.92	-61.73
CC(C(=O)[O-])C(=O)NCC(C1=CC=CC=C1)[N@H+]1CCC2=C(C=CS2)C1	REAL300004456943	1	47	0.0	-71.71	375.54	10.89	-60.82
CC1CC1(C(=O)[O-])C(=O)NCC(C1=CC=CC=C1)[N@@H+]1CCC2=C(C=CS2)C1	REAL300004456944	1	51	0.0	-50.51	401.81	11.35	-39.16
CC1CC1(C(=O)[O-])C(=O)NCC(C1=CC=CC=C1)[N@H+]1CCC2=C(C=CS2)C1	REAL300004456944	1	51	0.0	-50.45	400.91	11.32	-39.13
C=C1CCC1(C(=O)[O-])C(=O)NCC(C1=CC=CC=C1)[N@@H+]1CCC2=C(C=CS2)C1	REAL300004456945	1	52	0.0	-55.76	415.54	11.69	-44.07
C=C1CCC1(C(=O)[O-])C(=O)NCC(C1=CC=CC=C1)[N@H+]1CCC2=C(C=CS2)C1	REAL300004456945	1	52	0.0	-50.95	414.73	11.70	-39.25
CC1(C)[C@H](C(=O)[O-])[C@@H]1C(=O)NCC(C1=CC=CC=C1)[N@@H+]1CCC2=C(C=CS2)C1	REAL300004456946	1	54	0.0	-65.49	419.29	12.52	-52.97
CC1(C)[C@H](C(=O)[O-])[C@@H]1C(=O)NCC(C1=CC=CC=C1)[N@H+]1CCC2=C(C=CS2)C1	REAL300004456946	1	54	0.0	-60.12	421.13	11.73	-48.39
COCCOC1=CC=C(CNC(=O)C[N@@H+]2CCCC(C(=O)[O-])C2)C=N1	REAL300004457024	0	50	0.0	-50.85	393.02	4.30	-46.55
COCCOC1=CC=C(CNC(=O)C[N@H+]2CCCC(C(=O)[O-])C2)C=N1	REAL300004457024	1	50	0.0	-53.36	399.23	4.32	-49.04
COCCOC1=NC=CC=C1CNC(=O)C[N@@H+]1CCCC(C(=O)[O-])C1	REAL300004457153	0	50	0.0	-50.95	392.02	4.35	-46.60
COCCOC1=NC=CC=C1CNC(=O)C[N@H+]1CCCC(C(=O)[O-])C1	REAL300004457153	1	50	0.0	-50.89	398.76	4.39	-46.50
CC(C)OC1=CC=C(CNC(=O)C[N@@H+]2CCCC(C(=O)[O-])C2)C=N1	REAL300004457281	0	49	0.0	-48.96	379.54	5.96	-43.00
CC(C)OC1=CC=C(CNC(=O)C[N@H+]2CCCC(C(=O)[O-])C2)C=N1	REAL300004457281	1	49	0.0	-51.26	385.73	5.98	-45.28
CC(C)OC1=NC=CC=C1CNC(=O)C[N@@H+]1CCCC(C(=O)[O-])C1	REAL300004457405	0	49	0.0	-48.66	378.52	6.02	-42.64
CC(C)OC1=NC=CC=C1CNC(=O)C[N@H+]1CCCC(C(=O)[O-])C1	REAL300004457405	1	49	0.0	-48.76	384.72	6.04	-42.72
CC(C)COCC(O)CNC(=O)C[N@@H+]1CCCC(C(=O)[O-])C1	REAL300004457502	0	50	0.0	-47.66	380.13	3.59	-44.07
CC(C)COCC(O)CNC(=O)C[N@H+]1CCCC(C(=O)[O-])C1	REAL300004457502	1	50	0.0	-46.72	378.68	3.22	-43.50
CC(CNC(=O)C1=CC=C(C(=O)[O-])C=C1)[NH+]1CCN(C2=CC=CC=C2)CC1	REAL300004457540	1	52	0.0	-78.65	393.66	8.85	-69.80
CC(CNC(=O)C1=CC=CC(OCC(=O)[O-])=C1)[NH+]1CCN(C2=CC=CC=C2)CC1	REAL300004457541	1	56	0.0	-86.53	425.02	9.15	-77.38
CC(CNC(=O)C1=CC=CC(C(=O)[O-])=C1)[NH+]1CCN(C2=CC=CC=C2)CC1	REAL300004457542	1	52	0.0	-89.57	393.67	8.84	-80.73
CC(CNC(=O)C1=CC=C(C(=O)[O-])S1)[NH+]1CCN(C2=CC=CC=C2)CC1	REAL300004457543	1	49	0.0	-70.31	392.11	8.03	-62.28
CC(CNC(=O)C1=CC=CC(C(=O)[O-])=N1)[NH+]1CCN(C2=CC=CC=C2)CC1	REAL300004457544	1	51	0.0	-56.57	392.06	7.16	-49.41
CC(CNC(=O)CCC1=CC=C(C(=O)[O-])C=C1)[NH+]1CCN(C2=CC=CC=C2)CC1	REAL300004457545	1	58	0.0	-82.02	444.16	10.38	-71.64
CC(CNC(=O)C1=CC=NC(C(=O)[O-])=C1)[NH+]1CCN(C2=CC=CC=C2)CC1	REAL300004457546	1	51	0.0	-92.41	389.75	7.08	-85.33
CC(CNC(=O)C=CC1=CC=C(C(=O)[O-])C=C1)[NH+]1CCN(C2=CC=CC=C2)CC1	REAL300004457547	0	56	0.0	-83.28	428.18	10.04	-73.24
CC(CNC(=O)C1=CC=C(C(=O)[O-])O1)[NH+]1CCN(C2=CC=CC=C2)CC1	REAL300004457548	1	49	0.0	-61.06	380.09	7.24	-53.82
CC(CNC(=O)CCC1=CC=CC=C1C(=O)[O-])[NH+]1CCN(C2=CC=CC=C2)CC1	REAL300004457549	1	58	0.0	-69.53	434.75	10.06	-59.47
CC(CNC(=O)CC1=CC=CC(C(=O)[O-])=C1)[NH+]1CCN(C2=CC=CC=C2)CC1	REAL300004457550	1	55	0.0	-88.00	418.17	9.48	-78.52
CC(CNC(=O)C1(C(=O)[O-])CC1)[NH+]1CCN(C2=CC=CC=C2)CC1	REAL300004457551	1	49	0.0	-60.20	373.74	7.21	-52.99
CC(CNC(=O)C1(C(=O)[O-])CC1)[NH+]1CCN(C2=CC=CC=C2)CC1	REAL300004457552	1	49	0.0	-60.20	373.74	7.21	-52.99
CC(CNC(=O)C1CCCC(C(=O)[O-])C1)[NH+]1CCN(C2=CC=CC=C2)CC1	REAL300004457553	1	58	0.0	-87.65	413.50	8.97	-78.68
CC(CNC(=O)C1=CC=C(C(=O)[O-])N=C1)[NH+]1CCN(C2=CC=CC=C2)CC1	REAL300004457554	1	51	0.0	-77.84	389.37	7.03	-70.81
CC(CNC(=O)C1=CC=C(C(=O)[O-])C=N1)[NH+]1CCN(C2=CC=CC=C2)CC1	REAL300004457555	1	51	0.0	-67.58	395.22	7.13	-60.45
CC(CNC(=O)CC(C)(C)CC(=O)[O-])[NH+]1CCN(C2=CC=CC=C2)CC1	REAL300004457556	1	57	0.0	-76.49	402.82	8.27	-68.22
CC(CNC(=O)C1=CC=C(C(=O)[O-])C=C1F)[NH+]1CCN(C2=CC=CC=C2)CC1	REAL300004457557	1	52	0.0	-79.74	398.18	8.92	-70.82
CC(CNC(=O)C1=CN=C(C(=O)[O-])C=N1)[NH+]1CCN(C2=CC=CC=C2)CC1	REAL300004457558	1	50	0.0	-68.74	386.64	5.26	-63.48
CC(CNC(=O)[C@H]1CC[C@H](C(=O)[O-])CC1)[NH+]1CCN(C2=CC=CC=C2)CC1	REAL300004457559	1	58	0.0	-78.01	420.02	9.14	-68.87
CC(CNC(=O)C1CCC(C(=O)[O-])CC1)[NH+]1CCN(C2=CC=CC=C2)CC1	REAL300004457560	1	58	0.0	-79.70	413.54	8.97	-70.73
CC(CNC(=O)CC1=CC=C(C(=O)[O-])C=C1)[NH+]1CCN(C2=CC=CC=C2)CC1	REAL300004457561	1	55	0.0	-88.00	422.76	9.57	-78.43
CC(CNC(=O)CN1C=C(C(=O)[O-])N=N1)[NH+]1CCN(C2=CC=CC=C2)CC1	REAL300004457562	1	51	0.0	-91.92	395.47	5.50	-86.42
CC1=NC(C(=O)NCC(C)[NH+]2CCN(C3=CC=CC=C3)CC2)=CC=C1C(=O)[O-]	REAL300004457563	1	54	0.0	-67.82	411.97	7.66	-60.16
CC(CNC(=O)C1=CC=C(C(=O)[O-])C=C1)[NH+]1CCN(C2=CC=CC=C2)CC1	REAL300004457564	1	52	0.0	-78.65	393.66	8.85	-69.80
CC(CNC(=O)[C@H]1CC[C@@H](C(=O)[O-])C1)[NH+]1CCN(C2=CC=CC=C2)CC1	REAL300004457565	1	55	0.0	-81.32	406.28	8.41	-72.91
CC(CNC(=O)C1=CC=CC(CC(=O)[O-])=C1)[NH+]1CCN(C2=CC=CC=C2)CC1	REAL300004457566	1	55	0.0	-81.97	415.85	9.61	-72.36
CC(CNC(=O)C1=C(CC(=O)[O-])OC=C1)[NH+]1CCN(C2=CC=CC=C2)CC1	REAL300004457567	1	52	0.0	-78.32	396.12	7.76	-70.56
CC1=COC(CC(=O)[O-])=C1C(=O)NCC(C)[NH+]1CCN(C2=CC=CC=C2)CC1	REAL300004457568	1	55	0.0	-74.21	427.10	8.40	-65.81
CC(CNC(=O)C1=CC(C(=O)[O-])=CC=N1)[NH+]1CCN(C2=CC=CC=C2)CC1	REAL300004457569	1	51	0.0	-73.96	395.42	7.15	-66.81
CC(CNC(=O)C12CC(C(=O)[O-])(C1)C2)[NH+]1CCN(C2=CC=CC=C2)CC1	REAL300004457570	1	53	0.0	-75.03	397.18	8.46	-66.57
CC(CNC(=O)C1(C(=O)[O-])CCC1)[NH+]1CCN(C2=CC=CC=C2)CC1	REAL300004457571	1	52	0.0	-47.24	380.29	7.80	-39.44
CC(CNC(=O)C(C)(C)C(=O)[O-])[NH+]1CCN(C2=CC=CC=C2)CC1	REAL300004457572	1	51	0.0	-78.55	373.54	8.06	-70.49
CC(CNC(=O)CC1CCC(C(=O)[O-])CC1)[NH+]1CCN(C2=CC=CC=C2)CC1	REAL300004457573	1	61	0.0	-84.82	438.46	9.77	-75.05
CC(CNC(=O)C12CCC(C(=O)[O-])(CC1)C2)[NH+]1CCN(C2=CC=CC=C2)CC1	REAL300004457574	1	59	0.0	-87.64	427.63	9.23	-78.41
CC(CNC(=O)C12CCC(C(=O)[O-])(CC1)CC2)[NH+]1CCN(C2=CC=CC=C2)CC1	REAL300004457575	1	62	0.0	-80.00	441.39	9.75	-70.25
CC(CNC(=O)CC(C)(C)CC(=O)[O-])[NH+]1CCN(C2=CC=CC=C2)CC1	REAL300004457576	1	57	0.0	-76.49	402.82	8.27	-68.22
CC(CNC(=O)CCCC(=O)[O-])[NH+]1CCN(C2=CC=CC=C2)CC1	REAL300004457577	1	51	0.0	-79.06	380.46	7.45	-71.61
CC(CC(=O)[O-])CC(=O)NCC(C)[NH+]1CCN(C2=CC=CC=C2)CC1	REAL300004457578	1	54	0.0	-78.11	393.07	7.90	-70.21
CC(CNC(=O)C1=NOC(C(=O)[O-])=C1)[NH+]1CCN(C2=CC=CC=C2)CC1	REAL300004457579	1	48	0.0	-63.72	374.81	6.44	-57.28
CC(CNC(=O)C1(C(=O)[O-])CCCC1)[NH+]1CCN(C2=CC=CC=C2)CC1	REAL300004457580	1	55	0.0	-54.42	395.74	8.50	-45.92
CC1=C(C(=O)NCC(C)[NH+]2CCN(C3=CC=CC=C3)CC2)C=C(C(=O)[O-])O1	REAL300004457581	1	52	0.0	-67.25	396.80	7.99	-59.26
CC1=C(C(=O)[O-])OC(C(=O)NCC(C)[NH+]2CCN(C3=CC=CC=C3)CC2)=C1	REAL300004457582	1	52	0.0	-65.57	402.49	7.88	-57.69
CC(CNC(=O)CN1C=C(C(=O)[O-])C=N1)[NH+]1CCN(C2=CC=CC=C2)CC1	REAL300004457583	1	52	0.0	-87.38	400.39	6.99	-80.39
CC(CNC(=O)C1=CC=C(C=CC(=O)[O-])O1)[NH+]1CCN(C2=CC=CC=C2)CC1	REAL300004457584	1	53	0.0	-69.35	417.37	8.45	-60.90
CC(CNC(=O)C1(C(=O)[O-])CC2(CCC2)C1)[NH+]1CCN(C2=CC=CC=C2)CC1	REAL300004457585	1	59	0.0	-50.67	424.63	9.51	-41.16
CC(CNC(=O)C1=CC=C(OCC(=O)[O-])C=C1)[NH+]1CCN(C2=CC=CC=C2)CC1	REAL300004457586	1	56	0.0	-78.77	424.75	9.16	-69.61
CC(CNC(=O)CCSCC(=O)[O-])[NH+]1CCN(C2=CC=CC=C2)CC1	REAL300004457587	1	52	0.0	-75.09	403.50	8.04	-67.05
CC(CNC(=O)C1=CC=C(C(=O)[O-])C=N1)[NH+]1CCN(C2=CC=CC=C2)CC1	REAL300004457588	1	51	0.0	-67.58	395.22	7.13	-60.45
CC(CNC(=O)COCC(=O)[O-])[NH+]1CCN(C2=CC=CC=C2)CC1	REAL300004457589	1	49	0.0	-80.86	372.59	6.70	-74.16
CC(CNC(=O)C1=CC(C(=O)[O-])=NN1C)[NH+]1CCN(C2=CC=CC=C2)CC1	REAL300004457590	1	52	0.0	-73.37	395.67	6.51	-66.86
CC(CNC(=O)[C@H]1C[C@@H](C)[C@H](C(=O)[O-])O1)[NH+]1CCN(C2=CC=CC=C2)CC1	REAL300004457591	1	56	0.0	-82.35	420.06	8.37	-73.98
CC(CNC(=O)C(C)(C)CCC(=O)[O-])[NH+]1CCN(C2=CC=CC=C2)CC1	REAL300004457592	1	57	0.0	-82.28	411.62	8.40	-73.88
CC(CNC(=O)C1=CC=C(CC(=O)[O-])C=C1)[NH+]1CCN(C2=CC=CC=C2)CC1	REAL300004457593	1	55	0.0	-74.72	415.84	9.62	-65.10
CC(CNC(=O)C1=CC=C(C=CC(=O)[O-])C=C1)[NH+]1CCN(C2=CC=CC=C2)CC1	REAL300004457594	1	56	0.0	-80.64	425.82	10.17	-70.47
CC(CNC(=O)C=CC1=CC(C(=O)[O-])=CO1)[NH+]1CCN(C2=CC=CC=C2)CC1	REAL300004457595	0	53	0.0	-78.01	417.17	8.34	-69.67
CC(CNC(=O)C1=CC=CC=C1CCC(=O)[O-])[NH+]1CCN(C2=CC=CC=C2)CC1	REAL300004457596	1	58	0.0	-79.61	433.17	10.40	-69.21
CC(CNC(=O)C=CC1=CC=C(C(=O)[O-])O1)[NH+]1CCN(C2=CC=CC=C2)CC1	REAL300004457597	0	53	0.0	-73.67	418.70	8.68	-64.99
CC(CNC(=O)[C@H]1CC[C@@H](C(=O)[O-])C1)[NH+]1CCN(C2=CC=CC=C2)CC1	REAL300004457598	1	55	0.0	-81.32	406.28	8.41	-72.91
CC1=CC=C(C(=O)NCC(C)[NH+]2CCN(C3=CC=CC=C3)CC2)C=C1C(=O)[O-]	REAL300004457599	1	55	0.0	-88.67	409.83	9.36	-79.31
CC(CNC(=O)C1=CN=CC(C(=O)[O-])=C1)[NH+]1CCN(C2=CC=CC=C2)CC1	REAL300004457600	1	51	0.0	-81.02	388.66	7.02	-74.00
CC1=NC=C(C(=O)[O-])C=C1C(=O)NCC(C)[NH+]1CCN(C2=CC=CC=C2)CC1	REAL300004457601	1	54	0.0	-60.80	405.19	7.70	-53.10
CC(CNC(=O)CN1C=CC(C(=O)[O-])=N1)[NH+]1CCN(C2=CC=CC=C2)CC1	REAL300004457602	1	52	0.0	-97.32	399.57	6.97	-90.35
CC(CNC(=O)CCCN1C=CC(C(=O)[O-])=N1)[NH+]1CCN(C2=CC=CC=C2)CC1	REAL300004457603	1	58	0.0	-97.75	443.18	8.34	-89.41
CC(CNC(=O)[C@H]1CC[C@H]1C(=O)[O-])[NH+]1CCN(C2=CC=CC=C2)CC1	REAL300004457604	1	52	0.0	-55.52	381.88	7.82	-47.70
CC(CNC(=O)[C@H]1CC[C@@H](CCC(=O)[O-])O1)[NH+]1CCN(C2=CC=CC=C2)CC1	REAL300004457605	1	59	0.0	-83.72	441.65	8.82	-74.90
CC(CNC(=O)CC[C@@H]1C[C@H](C(=O)[O-])CO1)[NH+]1CCN(C2=CC=CC=C2)CC1	REAL300004457606	1	59	0.0	-78.56	436.30	7.61	-70.95
CC(CNC(=O)[C@H]1CC[C@H]1C(=O)[O-])[NH+]1CCN(C2=CC=CC=C2)CC1	REAL300004457607	1	52	0.0	-55.52	381.88	7.82	-47.70
CC(CNC(=O)[C@H]1C[C@H]1C(=O)[O-])[NH+]1CCN(C2=CC=CC=C2)CC1	REAL300004457608	1	49	0.0	-62.10	372.71	7.30	-54.80
CC1=C(C(=O)NCC(C)[NH+]2CCN(C3=CC=CC=C3)CC2)OC(C(=O)[O-])=C1	REAL300004457609	1	52	0.0	-61.00	398.17	7.96	-53.04
CC(CNC(=O)[C@@H]1C2C=CC(CC2)[C@@H]1C(=O)[O-])[NH+]1CCN(C2=CC=CC=C2)CC1	REAL300004457610	1	60	0.0	-55.28	424.77	9.98	-45.30
CCC(C(=O)[O-])C(=O)NCC(C)[NH+]1CCN(C2=CC=CC=C2)CC1	REAL300004457611	1	51	0.0	-53.76	378.44	7.29	-46.47
CC(C)C(C(=O)[O-])C(=O)NCC(C)[NH+]1CCN(C2=CC=CC=C2)CC1	REAL300004457612	1	54	0.0	-59.73	399.96	7.84	-51.89
CC(CNC(=O)[C@H]1CCCC[C@H]1C(=O)[O-])[NH+]1CCN(C2=CC=CC=C2)CC1	REAL300004457613	1	58	0.0	-73.85	411.48	9.66	-64.19
CC(CNC(=O)C[N@@H+]1CCCC(C(=O)[O-])C1)N1CCN(C2=CC=CC=C2)CC1	REAL300004457614	0	60	0.0	-47.92	435.50	6.93	-40.99
CC(CNC(=O)C[N@H+]1CCCC(C(=O)[O-])C1)N1CCN(C2=CC=CC=C2)CC1	REAL300004457614	1	60	0.0	-48.46	435.68	7.00	-41.46
CC(CNC(=O)[C@@H]1C[C@H]1C(=O)[O-])[NH+]1CCN(C2=CC=CC=C2)CC1	REAL300004457615	1	49	0.0	-72.36	374.46	7.41	-64.95
CC(CNC(=O)C1CC2(CC2C(=O)[O-])C1)[NH+]1CCN(C2=CC=CC=C2)CC1	REAL300004457616	1	56	0.0	-85.06	416.44	9.21	-75.85
CC(CNC(=O)[C@H]1C[C@@H](C(=O)[O-])C1)[NH+]1CCN(C2=CC=CC=C2)CC1	REAL300004457617	1	52	0.0	-78.27	385.46	7.83	-70.44
CC(C)[C@@]1(C(=O)[O-])C[C@@H]1C(=O)NCC(C)[NH+]1CCN(C2=CC=CC=C2)CC1	REAL300004457618	1	58	0.0	-79.13	429.73	9.84	-69.29
CC1=CC=C(C(=O)[O-])C=C1C(=O)NCC(C)[NH+]1CCN(C2=CC=CC=C2)CC1	REAL300004457619	1	55	0.0	-60.79	409.77	9.50	-51.29
CC(CNC(=O)C1CC(C)(C(=O)[O-])C1)[NH+]1CCN(C2=CC=CC=C2)CC1	REAL300004457620	1	55	0.0	-66.16	402.66	8.21	-57.95
CC(CNC(=O)C1=C(C(=O)[O-])SC=C1)[NH+]1CCN(C2=CC=CC=C2)CC1	REAL300004457621	1	49	0.0	-77.73	386.79	8.73	-69.00
CC(CNC(=O)C1=CC(C(=O)[O-])=NN1)[NH+]1CCN(C2=CC=CC=C2)CC1	REAL300004457622	1	49	0.0	-82.23	381.68	5.28	-76.95
CC1=C(C(=O)[O-])C=NC=C1C(=O)NCC(C)[NH+]1CCN(C2=CC=CC=C2)CC1	REAL300004457623	1	54	0.0	-79.10	399.38	7.62	-71.48
CCCC(C(=O)[O-])C(=O)NCC(C)[NH+]1CCN(C2=CC=CC=C2)CC1	REAL300004457624	1	54	0.0	-50.62	394.77	8.14	-42.48
CC1=CC(C(=O)[O-])=CC=C1C(=O)NCC(C)[NH+]1CCN(C2=CC=CC=C2)CC1	REAL300004457625	1	55	0.0	-78.89	409.76	9.50	-69.39
CC(CNC(=O)C1CC2(CC(C(=O)[O-])C2)C1)[NH+]1CCN(C2=CC=CC=C2)CC1	REAL300004457626	1	59	0.0	-81.06	434.90	9.74	-71.32
COC1=CC(C(=O)[O-])=NC(C(=O)NCC(C)[NH+]2CCN(C3=CC=CC=C3)CC2)=C1	REAL300004457627	1	55	0.0	-55.30	421.51	6.44	-48.86
CC(CNC(=O)C1=CC=C(C(=O)[O-])N1C)[NH+]1CCN(C2=CC=CC=C2)CC1	REAL300004457628	1	53	0.0	-77.84	400.35	8.07	-69.77
CC(CNC(=O)C1(C(=O)[O-])CC=CC1)[NH+]1CCN(C2=CC=CC=C2)CC1	REAL300004457629	1	53	0.0	-54.56	390.37	8.43	-46.13
CC(CNC(=O)C1=CC=C(CCC(=O)[O-])C=C1)[NH+]1CCN(C2=CC=CC=C2)CC1	REAL300004457630	1	58	0.0	-78.43	437.24	10.42	-68.01
CC1=NNC(C(=O)NCC(C)[NH+]2CCN(C3=CC=CC=C3)CC2)=C1C(=O)[O-]	REAL300004457631	1	52	0.0	-77.20	393.35	6.68	-70.52
CC(CNC(=O)CC1(CC(=O)[O-])CC1)[NH+]1CCN(C2=CC=CC=C2)CC1	REAL300004457632	1	55	0.0	-68.13	406.62	8.96	-59.17
CC(CNC(=O)C1=CSC(C(=O)[O-])=N1)[NH+]1CCN(C2=CC=CC=C2)CC1	REAL300004457633	1	48	0.0	-61.15	387.81	6.06	-55.09
COC(C(=O)[O-])C(=O)NCC(C)[NH+]1CCN(C2=CC=CC=C2)CC1	REAL300004457634	1	49	0.0	-54.83	369.04	6.58	-48.25
CC(CNC(=O)[C@@]1(C)C[C@H]1C(=O)[O-])[NH+]1CCN(C2=CC=CC=C2)CC1	REAL300004457635	1	52	0.0	-75.82	389.79	7.93	-67.89
CC1=C(C(=O)NCC(C)[NH+]2CCN(C3=CC=CC=C3)CC2)C=C(C(=O)[O-])S1	REAL300004457636	1	52	0.0	-62.88	402.92	8.68	-54.20
CC1=C(C(=O)[O-])C=CC(F)=C1C(=O)NCC(C)[NH+]1CCN(C2=CC=CC=C2)CC1	REAL300004457637	1	55	0.0	-65.79	417.49	9.15	-56.64
CC(CNC(=O)CCC1=CC=CN=C1C(=O)[O-])[NH+]1CCN(C2=CC=CC=C2)CC1	REAL300004457638	1	57	0.0	-76.13	431.74	8.34	-67.79
CC(CNC(=O)C12CC(C(=O)[O-])(C1)CO2)[NH+]1CCN(C2=CC=CC=C2)CC1	REAL300004457639	1	54	0.0	-70.87	408.41	6.45	-64.42
CC(C(=O)[O-])C(=O)NCC(C)[NH+]1CCN(C2=CC=CC=C2)CC1	REAL300004457640	1	48	0.0	-76.19	356.31	7.47	-68.72
CC(CNC(=O)/C=C/C1=CC=C(C(=O)[O-])C=C1)[NH+]1CCN(C2=CC=CC=C2)CC1	REAL300004457641	0	56	0.0	-83.30	428.18	10.04	-73.26
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CC(CNC(=O)C1=C(C(=O)[O-])C=NN1C)[NH+]1CCN(C2=CC=CC=C2)CC1	REAL300004457644	1	52	0.0	-69.69	403.69	6.26	-63.43
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CC(CNC(=O)C=CC1=CC=C(C(=O)[O-])N=C1)[NH+]1CCN(C2=CC=CC=C2)CC1	REAL300004457647	0	55	0.0	-83.49	428.39	8.31	-75.18
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CC(CNC(=O)C1=CC(C(=O)[O-])=CS1)[NH+]1CCN(C2=CC=CC=C2)CC1	REAL300004457649	1	49	0.0	-81.40	391.03	7.87	-73.53
CC(CNC(=O)[C@@H]1[C@H]2CC[C@H](O2)[C@@H]1C(=O)[O-])[NH+]1CCN(C2=CC=CC=C2)CC1	REAL300004457650	1	57	0.0	-64.51	414.45	6.93	-57.58
CC(C)[C@]1(C(=O)NCC(C)[NH+]2CCN(C3=CC=CC=C3)CC2)C[C@H]1C(=O)[O-]	REAL300004457651	1	58	0.0	-59.30	427.94	9.32	-49.98
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O=C([O-])C1=CC=C(CC(=O)NCC[NH+]2CCN(C3=CC=CC=C3)CC2)C=C1	REAL300004457695	1	52	0.0	-91.13	408.10	8.94	-82.19
O=C([O-])C1=CN(CC(=O)NCC[NH+]2CCN(C3=CC=CC=C3)CC2)N=N1	REAL300004457696	1	48	0.0	-92.26	385.25	4.91	-87.35
CC1=NC(C(=O)NCC[NH+]2CCN(C3=CC=CC=C3)CC2)=CC=C1C(=O)[O-]	REAL300004457697	1	51	0.0	-70.41	397.10	7.04	-63.37
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O=C([O-])[C@@H]1CC[C@H](C(=O)NCC[NH+]2CCN(C3=CC=CC=C3)CC2)C1	REAL300004457699	1	52	0.0	-83.89	390.67	7.78	-76.11
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CC(C)(C(=O)[O-])C(=O)NCC[NH+]1CCN(C2=CC=CC=C2)CC1	REAL300004457706	1	48	0.0	-80.28	363.32	7.47	-72.81
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CC(C)(CC(=O)[O-])CC(=O)NCC[NH+]1CCN(C2=CC=CC=C2)CC1	REAL300004457710	1	54	0.0	-77.86	392.59	7.68	-70.18
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CC(CC(=O)[O-])CC(=O)NCC[NH+]1CCN(C2=CC=CC=C2)CC1	REAL300004457712	1	51	0.0	-79.62	382.84	7.30	-72.32
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CN1N=C(C(=O)[O-])C=C1C(=O)NCC[NH+]1CCN(C2=CC=CC=C2)CC1	REAL300004457725	1	49	0.0	-78.60	385.88	5.91	-72.69
C[C@@H]1C[C@H](C(=O)NCC[NH+]2CCN(C3=CC=CC=C3)CC2)O[C@H]1C(=O)[O-]	REAL300004457726	1	53	0.0	-85.41	405.30	7.72	-77.69
CC(C)(CCC(=O)[O-])C(=O)NCC[NH+]1CCN(C2=CC=CC=C2)CC1	REAL300004457727	1	54	0.0	-83.08	401.40	7.81	-75.27
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CC1=CC=C(C(=O)NCC[NH+]2CCN(C3=CC=CC=C3)CC2)C=C1C(=O)[O-]	REAL300004457735	1	52	0.0	-89.56	399.43	8.79	-80.77
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CC(C)C(C(=O)[O-])C(=O)NCC[NH+]1CCN(C2=CC=CC=C2)CC1	REAL300004457748	1	51	0.0	-59.25	384.30	7.26	-51.99
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CN1C(C(=O)[O-])=CC=C1C(=O)NCC[NH+]1CCN(C2=CC=CC=C2)CC1	REAL300004457766	1	50	0.0	-81.29	386.06	7.47	-73.82
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O=C([O-])CCC1=CC=C(C(=O)NCC[NH+]2CCN(C3=CC=CC=C3)CC2)C=C1	REAL300004457768	1	55	0.0	-80.22	427.02	9.83	-70.39
CC1=NNC(C(=O)NCC[NH+]2CCN(C3=CC=CC=C3)CC2)=C1C(=O)[O-]	REAL300004457769	1	49	0.0	-80.85	378.97	6.07	-74.78
O=C([O-])CC1(CC(=O)NCC[NH+]2CCN(C3=CC=CC=C3)CC2)CC1	REAL300004457770	1	52	0.0	-69.46	394.98	7.99	-61.47
O=C([O-])C1C(F)(F)C12CC(C(=O)NCC[NH+]1CCN(C3=CC=CC=C3)CC1)C2	REAL300004457771	1	53	0.0	-78.92	417.51	8.75	-70.17
COC(C(=O)[O-])C(=O)NCC[NH+]1CCN(C2=CC=CC=C2)CC1	REAL300004457773	1	46	0.0	-60.18	358.81	5.99	-54.19
C[C@]1(C(=O)NCC[NH+]2CCN(C3=CC=CC=C3)CC2)C[C@H]1C(=O)[O-]	REAL300004457774	1	49	0.0	-76.78	378.29	7.16	-69.62
CC1=C(C(=O)NCC[NH+]2CCN(C3=CC=CC=C3)CC2)C=C(C(=O)[O-])S1	REAL300004457775	1	49	0.0	-68.81	392.69	8.09	-60.72
CC1=C(C(=O)[O-])C=CC(F)=C1C(=O)NCC[NH+]1CCN(C2=CC=CC=C2)CC1	REAL300004457776	1	52	0.0	-70.28	407.36	8.55	-61.73
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CC(C(=O)[O-])C(=O)NCC[NH+]1CCN(C2=CC=CC=C2)CC1	REAL300004457779	1	45	0.0	-78.17	346.09	6.89	-71.28
O=C([O-])C1=CC=C(/C=C/C(=O)NCC[NH+]2CCN(C3=CC=CC=C3)CC2)C=C1	REAL300004457780	1	53	0.0	-84.76	417.45	9.40	-75.36
CC1CC1(C(=O)[O-])C(=O)NCC[NH+]1CCN(C2=CC=CC=C2)CC1	REAL300004457781	1	49	0.0	-54.19	372.56	7.34	-46.85
O=C([O-])C1(C(=O)NCC[NH+]2CCN(C3=CC=CC=C3)CC2)CC2(CCC2)C1	REAL300004457782	1	56	0.0	-55.89	414.56	8.96	-46.93
CN1N=CC(C(=O)[O-])=C1C(=O)NCC[NH+]1CCN(C2=CC=CC=C2)CC1	REAL300004457783	1	49	0.0	-74.57	389.41	5.67	-68.90
O=C([O-])C1=CSC2=C1NC(C(=O)NCC[NH+]1CCN(C3=CC=CC=C3)CC1)=C2	REAL300004457784	1	50	0.0	-70.31	408.60	7.27	-63.04
O=C([O-])C1=CC2=C(C=C(C(=O)NCC[NH+]3CCN(C4=CC=CC=C4)CC3)N2)S1	REAL300004457785	1	50	0.0	-83.40	408.79	7.40	-76.00
O=C([O-])C1=COC2=C1NC(C(=O)NCC[NH+]1CCN(C3=CC=CC=C3)CC1)=C2	REAL300004457786	1	50	0.0	-72.53	399.96	6.41	-66.12
CC1=C(C(=O)[O-])C=CC=C1C(=O)NCC[NH+]1CCN(C2=CC=CC=C2)CC1	REAL300004457787	1	52	0.0	-87.70	393.59	8.81	-78.89
O=C([O-])C1=CC=C(C=CC(=O)NCC[NH+]2CCN(C3=CC=CC=C3)CC2)C=N1	REAL300004457788	1	52	0.0	-86.27	413.73	7.67	-78.60
C=C1CCC1(C(=O)[O-])C(=O)NCC[NH+]1CCN(C2=CC=CC=C2)CC1	REAL300004457789	1	50	0.0	-57.37	383.63	7.73	-49.64
O=C([O-])[C@H]1[C@@H]2CC[C@@H](O2)[C@H]1C(=O)NCC[NH+]1CCN(C2=CC=CC=C2)CC1	REAL300004457791	1	54	0.0	-66.32	403.67	6.63	-59.69
CC(C)[C@]1(C(=O)NCC[NH+]2CCN(C3=CC=CC=C3)CC2)C[C@H]1C(=O)[O-]	REAL300004457792	1	55	0.0	-53.65	410.04	8.60	-45.05
CC1=CC(C(=O)[O-])=CC=C1CC(=O)NCC[NH+]1CCN(C2=CC=CC=C2)CC1	REAL300004457793	1	55	0.0	-92.48	424.82	9.40	-83.08
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O=C([O-])C1=CC=C(CC(=O)NCC[NH+]2CCN(C3=CC=CC=C3)CC2)C=C1F	REAL300004457795	1	52	0.0	-94.30	412.65	8.96	-85.34
CC1(C)[C@H](C(=O)[O-])[C@@H]1C(=O)NCC[NH+]1CCN(C2=CC=CC=C2)CC1	REAL300004457796	1	52	0.0	-68.10	390.09	7.79	-60.31
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O=C([O-])C1=CC=CC(C(=O)NCC[NH+]2CCN(C3=CC=C(F)C=C3)CC2)=C1	REAL300004457799	1	49	0.0	-93.91	389.86	8.31	-85.60
O=C([O-])C1=CC=C(CCC(=O)NCC[NH+]2CCN(C3=CC=C(F)C=C3)CC2)C=C1	REAL300004457802	1	55	0.0	-88.26	435.93	9.80	-78.46
O=C([O-])C1=CC=C(C=CC(=O)NCC[NH+]2CCN(C3=CC=C(F)C=C3)CC2)C=C1	REAL300004457804	1	53	0.0	-88.38	424.38	9.51	-78.87
O=C([O-])C1=CC=CC=C1CCC(=O)NCC[NH+]1CCN(C2=CC=C(F)C=C2)CC1	REAL300004457806	1	55	0.0	-76.21	427.28	9.54	-66.67
O=C([O-])C1=CC(CC(=O)NCC[NH+]2CCN(C3=CC=C(F)C=C3)CC2)=CC=C1	REAL300004457807	1	52	0.0	-91.22	414.53	8.98	-82.24
O=C([O-])C1(C(=O)NCC[NH+]2CCN(C3=CC=C(F)C=C3)CC2)CC1	REAL300004457808	1	46	0.0	-58.77	362.46	6.87	-51.90
O=C([O-])C1(C(=O)NCC[NH+]2CCN(C3=CC=C(F)C=C3)CC2)CC1	REAL300004457809	1	46	0.0	-58.77	362.46	6.87	-51.90
O=C([O-])C1CCCC(C(=O)NCC[NH+]2CCN(C3=CC=C(F)C=C3)CC2)C1	REAL300004457810	1	55	0.0	-90.76	409.46	8.40	-82.36
CC(C)(CC(=O)[O-])CC(=O)NCC[NH+]1CCN(C2=CC=C(F)C=C2)CC1	REAL300004457813	1	54	0.0	-81.28	399.02	7.74	-73.54
O=C([O-])[C@H]1CC[C@H](C(=O)NCC[NH+]2CCN(C3=CC=C(F)C=C3)CC2)CC1	REAL300004457816	1	55	0.0	-83.64	415.99	8.56	-75.08
O=C([O-])C1CCC(C(=O)NCC[NH+]2CCN(C3=CC=C(F)C=C3)CC2)CC1	REAL300004457817	1	55	0.0	-83.64	415.99	8.56	-75.08
O=C([O-])C1=CC=C(CC(=O)NCC[NH+]2CCN(C3=CC=C(F)C=C3)CC2)C=C1	REAL300004457818	1	52	0.0	-94.39	414.53	8.99	-85.40
O=C([O-])C1=CN(CC(=O)NCC[NH+]2CCN(C3=CC=C(F)C=C3)CC2)N=N1	REAL300004457819	1	48	0.0	-95.81	391.67	4.97	-90.84
O=C([O-])C1=CC=C(C(=O)NCC[NH+]2CCN(C3=CC=C(F)C=C3)CC2)C=C1	REAL300004457821	1	49	0.0	-85.00	389.85	8.33	-76.67
O=C([O-])[C@@H]1CC[C@H](C(=O)NCC[NH+]2CCN(C3=CC=C(F)C=C3)CC2)C1	REAL300004457822	1	52	0.0	-88.18	398.34	7.87	-80.31
O=C([O-])CC1=CC=CC(C(=O)NCC[NH+]2CCN(C3=CC=C(F)C=C3)CC2)=C1	REAL300004457823	1	52	0.0	-86.40	412.05	9.08	-77.32
O=C([O-])C12CC(C(=O)NCC[NH+]3CCN(C4=CC=C(F)C=C4)CC3)(C1)C2	REAL300004457827	1	50	0.0	-81.90	393.10	7.89	-74.01
O=C([O-])C1(C(=O)NCC[NH+]2CCN(C3=CC=C(F)C=C3)CC2)CCC1	REAL300004457828	1	49	0.0	-59.56	376.66	7.31	-52.25
CC(C)(C(=O)[O-])C(=O)NCC[NH+]1CCN(C2=CC=C(F)C=C2)CC1	REAL300004457829	1	48	0.0	-83.83	369.74	7.53	-76.30
O=C([O-])C1CCC(CC(=O)NCC[NH+]2CCN(C3=CC=C(F)C=C3)CC2)CC1	REAL300004457830	1	58	0.0	-88.48	434.67	9.24	-79.24
O=C([O-])C12CCC(C(=O)NCC[NH+]3CCN(C4=CC=C(F)C=C4)CC3)(CC1)C2	REAL300004457831	1	56	0.0	-92.22	423.83	8.70	-83.52
CC(C)(CC(=O)[O-])CC(=O)NCC[NH+]1CCN(C2=CC=C(F)C=C2)CC1	REAL300004457832	1	54	0.0	-81.28	399.02	7.74	-73.54
O=C([O-])CCCC(=O)NCC[NH+]1CCN(C2=CC=C(F)C=C2)CC1	REAL300004457833	1	48	0.0	-83.82	376.67	6.92	-76.90
CC(CC(=O)[O-])CC(=O)NCC[NH+]1CCN(C2=CC=C(F)C=C2)CC1	REAL300004457834	1	51	0.0	-82.98	389.27	7.36	-75.62
O=C([O-])C1(C(=O)NCC[NH+]2CCN(C3=CC=C(F)C=C3)CC2)CCCC1	REAL300004457836	1	52	0.0	-62.54	391.66	7.93	-54.61
O=C([O-])C1=CN(CC(=O)NCC[NH+]2CCN(C3=CC=C(F)C=C3)CC2)N=C1	REAL300004457839	1	49	0.0	-91.69	396.60	6.46	-85.23
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O=C([O-])COCC(=O)NCC[NH+]1CCN(C2=CC=C(F)C=C2)CC1	REAL300004457844	1	46	0.0	-85.79	368.80	6.17	-79.62
CC(C)(CCC(=O)[O-])C(=O)NCC[NH+]1CCN(C2=CC=C(F)C=C2)CC1	REAL300004457847	1	54	0.0	-86.48	407.83	7.87	-78.61
O=C([O-])CC1=CC=C(C(=O)NCC[NH+]2CCN(C3=CC=C(F)C=C3)CC2)C=C1	REAL300004457848	1	52	0.0	-81.12	412.04	9.09	-72.03
O=C([O-])C=CC1=CC=C(C(=O)NCC[NH+]2CCN(C3=CC=C(F)C=C3)CC2)C=C1	REAL300004457849	1	53	0.0	-86.57	421.93	9.61	-76.96
O=C([O-])C1=COC(C=CC(=O)NCC[NH+]2CCN(C3=CC=C(F)C=C3)CC2)=C1	REAL300004457850	1	50	0.0	-84.42	408.93	7.76	-76.66
O=C([O-])CCC1=CC=CC=C1C(=O)NCC[NH+]1CCN(C2=CC=C(F)C=C2)CC1	REAL300004457851	1	55	0.0	-86.29	425.22	9.85	-76.44
O=C([O-])C1=CC=C(C=CC(=O)NCC[NH+]2CCN(C3=CC=C(F)C=C3)CC2)O1	REAL300004457852	1	50	0.0	-79.57	410.47	8.13	-71.44
O=C([O-])[C@@H]1CC[C@H](C(=O)NCC[NH+]2CCN(C3=CC=C(F)C=C3)CC2)C1	REAL300004457853	1	52	0.0	-88.18	398.34	7.87	-80.31
CC1=CC=C(C(=O)NCC[NH+]2CCN(C3=CC=C(F)C=C3)CC2)C=C1C(=O)[O-]	REAL300004457854	1	52	0.0	-93.02	405.84	8.85	-84.17
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O=C([O-])[C@@H]1CC[C@@H]1C(=O)NCC[NH+]1CCN(C2=CC=C(F)C=C2)CC1	REAL300004457858	1	49	0.0	-66.51	377.22	7.16	-59.35
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O=C([O-])[C@@H]1CC[C@@H]1C(=O)NCC[NH+]1CCN(C2=CC=C(F)C=C2)CC1	REAL300004457861	1	49	0.0	-66.51	377.22	7.16	-59.35
O=C([O-])[C@@H]1C[C@@H]1C(=O)NCC[NH+]1CCN(C2=CC=C(F)C=C2)CC1	REAL300004457862	1	46	0.0	-79.86	363.80	6.79	-73.07
CCC(C(=O)[O-])C(=O)NCC[NH+]1CCN(C2=CC=C(F)C=C2)CC1	REAL300004457864	1	48	0.0	-59.16	369.48	6.83	-52.33
CC(C)C(C(=O)[O-])C(=O)NCC[NH+]1CCN(C2=CC=C(F)C=C2)CC1	REAL300004457865	1	51	0.0	-59.04	385.31	7.41	-51.63
O=C([O-])[C@@H]1CCCC[C@@H]1C(=O)NCC[NH+]1CCN(C2=CC=C(F)C=C2)CC1	REAL300004457866	1	55	0.0	-80.05	403.25	9.08	-70.97
O=C([O-])C1CCC[N@H+](CC(=O)NCCN2CCN(C3=CC=C(F)C=C3)CC2)C1	REAL300004457867	0	57	0.0	-51.32	427.91	6.12	-45.20
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CC1=CC=CC(N2CC[NH+](CCCNC(=O)C3CCC(C(=O)[O-])CC3)CC2)=C1	REAL300004458059	0	61	0.0	-83.89	445.94	9.80	-74.09
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CC1=CC=CC(N2CC[NH+](CCCNC(=O)C=CC3=CC(C(=O)[O-])=CO3)CC2)=C1	REAL300004458090	0	56	0.0	-81.86	445.42	9.15	-72.71
CC1=CC=CC(N2CC[NH+](CCCNC(=O)C=CC3=CC=C(C(=O)[O-])O3)CC2)=C1	REAL300004458091	0	56	0.0	-77.53	446.95	9.51	-68.02
CC1=CC=CC(N2CC[NH+](CCCNC(=O)[C@H]3CC[C@@H](C(=O)[O-])C3)CC2)=C1	REAL300004458092	0	58	0.0	-86.58	434.86	9.26	-77.32
CC1=CC=CC(N2CC[NH+](CCCNC(=O)C3=CC=C(C)C(C(=O)[O-])=C3)CC2)=C1	REAL300004458093	0	58	0.0	-91.11	442.33	10.24	-80.87
CC1=CC=CC(N2CC[NH+](CCCNC(=O)C3=CN=CC(C(=O)[O-])=C3)CC2)=C1	REAL300004458094	0	54	0.0	-83.92	421.50	7.91	-76.01
CC1=CC=CC(N2CC[NH+](CCCNC(=O)C3=CC(C(=O)[O-])=CN=C3C)CC2)=C1	REAL300004458095	0	57	0.0	-68.35	437.79	8.57	-59.78
CC1=CC=CC(N2CC[NH+](CCCNC(=O)CN3C=CC(C(=O)[O-])=N3)CC2)=C1	REAL300004458096	0	55	0.0	-99.66	432.40	7.88	-91.78
CC1=CC=CC(N2CC[NH+](CCCNC(=O)[C@H]3CC[C@H]3C(=O)[O-])CC2)=C1	REAL300004458097	0	55	0.0	-68.77	413.69	8.56	-60.21
CC1=CC=CC(N2CC[NH+](CCCNC(=O)[C@H]3CC[C@H]3C(=O)[O-])CC2)=C1	REAL300004458098	0	55	0.0	-68.77	413.69	8.56	-60.21
CC1=CC=CC(N2CC[NH+](CCCNC(=O)[C@H]3C[C@H]3C(=O)[O-])CC2)=C1	REAL300004458099	0	52	0.0	-69.38	400.64	8.10	-61.28
CC1=C(C(=O)NCCC[NH+]2CCN(C3=CC(C)=CC=C3)CC2)OC(C(=O)[O-])=C1	REAL300004458100	0	55	0.0	-69.77	430.57	8.79	-60.98
CCC(C(=O)[O-])C(=O)NCCC[NH+]1CCN(C2=CC=CC(C)=C2)CC1	REAL300004458101	0	54	0.0	-63.88	411.13	8.15	-55.73
CC1=CC=CC(N2CC[NH+](CCCNC(=O)C(C(=O)[O-])C(C)C)CC2)=C1	REAL300004458102	0	57	0.0	-64.20	427.20	8.71	-55.49
CC1=CC=CC(N2CC[NH+](CCCNC(=O)[C@H]3CCCC[C@H]3C(=O)[O-])CC2)=C1	REAL300004458103	0	61	0.0	-80.98	439.19	10.43	-70.55
CC1=CC=CC(N2CC[NH+](CCCNC(=O)[C@@H]3C[C@H]3C(=O)[O-])CC2)=C1	REAL300004458104	0	52	0.0	-77.37	402.74	8.23	-69.14
CC1=CC=CC(N2CC[NH+](CCCNC(=O)C3CC4(CC4C(=O)[O-])C3)CC2)=C1	REAL300004458105	0	59	0.0	-86.57	448.70	10.05	-76.52
CC1=CC=CC(N2CC[NH+](CCCNC(=O)[C@H]3C[C@@H](C(=O)[O-])C3)CC2)=C1	REAL300004458106	0	55	0.0	-82.99	418.07	8.69	-74.30
CC1=CC=CC(N2CC[NH+](CCCNC(=O)[C@H]3C[C@]3(C(=O)[O-])C(C)C)CC2)=C1	REAL300004458107	0	61	0.0	-85.57	457.62	10.42	-75.15
CC1=CC=CC(N2CC[NH+](CCCNC(=O)C3=CC(C(=O)[O-])=CC=C3C)CC2)=C1	REAL300004458108	0	58	0.0	-69.53	442.36	10.39	-59.14
CC1=CC=CC(N2CC[NH+](CCCNC(=O)C3CC(C)(C(=O)[O-])C3)CC2)=C1	REAL300004458109	0	58	0.0	-73.41	435.50	9.11	-64.30
CC1=CC=CC(N2CC[NH+](CCCNC(=O)C3=C(C(=O)[O-])SC=C3)CC2)=C1	REAL300004458110	0	52	0.0	-87.33	413.41	9.67	-77.66
CC1=CC=CC(N2CC[NH+](CCCNC(=O)C3=CC(C(=O)[O-])=NN3)CC2)=C1	REAL300004458111	0	52	0.0	-86.45	410.21	6.13	-80.32
CC1=CC=CC(N2CC[NH+](CCCNC(=O)C3=CN=CC(C(=O)[O-])=C3C)CC2)=C1	REAL300004458112	0	57	0.0	-81.75	432.01	8.47	-73.28
CCCC(C(=O)[O-])C(=O)NCCC[NH+]1CCN(C2=CC=CC(C)=C2)CC1	REAL300004458113	0	57	0.0	-61.01	427.45	9.00	-52.01
CC1=CC=CC(N2CC[NH+](CCCNC(=O)C3=CC=C(C(=O)[O-])C=C3C)CC2)=C1	REAL300004458114	0	58	0.0	-82.01	442.36	10.38	-71.63
CC1=CC=CC(N2CC[NH+](CCCNC(=O)C3CC4(CC(C(=O)[O-])C4)C3)CC2)=C1	REAL300004458115	0	62	0.0	-83.38	467.27	10.56	-72.82
CC1=CC=CC(N2CC[NH+](CCCNC(=O)C3=CC=C(C(=O)[O-])N3C)CC2)=C1	REAL300004458116	0	56	0.0	-82.14	428.96	8.92	-73.22
CC1=CC=CC(N2CC[NH+](CCCNC(=O)C3(C(=O)[O-])CC=CC3)CC2)=C1	REAL300004458117	0	56	0.0	-64.08	422.80	9.25	-54.83
CC1=NNC(C(=O)NCCC[NH+]2CCN(C3=CC(C)=CC=C3)CC2)=C1C(=O)[O-]	REAL300004458118	0	55	0.0	-83.95	421.90	7.52	-76.43
CC1=CC=CC(N2CC[NH+](CCCNC(=O)CC3(CC(=O)[O-])CC3)CC2)=C1	REAL300004458119	0	58	0.0	-73.04	437.89	9.45	-63.59
CC1=CC=CC(N2CC[NH+](CCCNC(=O)C3=CSC(C(=O)[O-])=N3)CC2)=C1	REAL300004458120	0	51	0.0	-65.84	416.01	6.86	-58.98
COC(C(=O)[O-])C(=O)NCCC[NH+]1CCN(C2=CC=CC(C)=C2)CC1	REAL300004458121	0	52	0.0	-65.23	401.71	7.44	-57.79
CC1=CC=CC(N2CC[NH+](CCCNC(=O)[C@@]3(C)C[C@H]3C(=O)[O-])CC2)=C1	REAL300004458122	0	55	0.0	-86.37	414.91	9.74	-76.63
CC1=CC=CC(N2CC[NH+](CCCNC(=O)C34CC(C(=O)[O-])(C3)CO4)CC2)=C1	REAL300004458123	0	57	0.0	-75.24	436.65	7.26	-67.98
CC1=CC=CC(N2CC[NH+](CCCNC(=O)C(C)C(=O)[O-])CC2)=C1	REAL300004458124	0	51	0.0	-80.95	387.43	8.41	-72.54
CC1=CC=CC(N2CC[NH+](CCCNC(=O)C3(C(=O)[O-])CC3C)CC2)=C1	REAL300004458125	0	55	0.0	-59.55	415.47	8.79	-50.76
CC1=CC=CC(N2CC[NH+](CCCNC(=O)C3(C(=O)[O-])CC4(CCC4)C3)CC2)=C1	REAL300004458126	0	62	0.0	-61.40	457.47	10.41	-50.99
CC1=CC=CC(N2CC[NH+](CCCNC(=O)C3=C(C(=O)[O-])C=NN3C)CC2)=C1	REAL300004458127	0	55	0.0	-78.36	432.31	7.13	-71.23
CC1=CC=CC(N2CC[NH+](CCCNC(=O)C3=CC=CC(C(=O)[O-])=C3C)CC2)=C1	REAL300004458128	0	58	0.0	-88.67	436.50	10.26	-78.41
C=C1CCC1(C(=O)[O-])C(=O)NCCC[NH+]1CCN(C2=CC=CC(C)=C2)CC1	REAL300004458129	0	56	0.0	-63.19	427.73	9.09	-54.10
CC1=CC=CC(N2CC[NH+](CCCNC(=O)C3=CC(C(=O)[O-])=CS3)CC2)=C1	REAL300004458130	0	52	0.0	-86.42	419.56	8.72	-77.70
CC1=CC=CC(N2CC[NH+](CCCNC(=O)[C@@]3(C(C)C)C[C@H]3C(=O)[O-])CC2)=C1	REAL300004458131	0	61	0.0	-59.86	452.67	9.96	-49.90
CC1=CC=CC(N2CC[NH+](CCCNC(=O)[C@H]3[C@@H](C(=O)[O-])C3(C)C)CC2)=C1	REAL300004458132	0	58	0.0	-74.55	433.66	9.30	-65.25
CC1=CC=CC(N2CC[NH+](CCCCNC(=O)C3=CC=C(C(=O)[O-])C=C3)CC2)=C1	REAL300004458133	0	58	0.0	-80.89	447.83	10.49	-70.40
CC1=CC=CC(N2CC[NH+](CCCCNC(=O)C3=CC=CC(C(=O)[O-])=C3)CC2)=C1	REAL300004458134	0	58	0.0	-90.83	447.84	10.48	-80.35
CC1=CC=CC(N2CC[NH+](CCCCNC(=O)C3=CC=CC(C(=O)[O-])=N3)CC2)=C1	REAL300004458135	0	57	0.0	-69.67	445.96	8.76	-60.91
CC1=CC=CC(N2CC[NH+](CCCCNC(=O)C3=CC=NC(C(=O)[O-])=C3)CC2)=C1	REAL300004458136	0	57	0.0	-92.91	443.93	8.72	-84.19
CC1=CC=CC(N2CC[NH+](CCCCNC(=O)C3=CC=C(C(=O)[O-])O3)CC2)=C1	REAL300004458137	0	55	0.0	-70.03	434.28	8.88	-61.15
CC1=CC=CC(N2CC[NH+](CCCCNC(=O)C3(C(=O)[O-])CC3)CC2)=C1	REAL300004458138	0	55	0.0	-62.59	418.99	9.11	-53.48
CC1=CC=CC(N2CC[NH+](CCCCNC(=O)C3(C(=O)[O-])CC3)CC2)=C1	REAL300004458139	0	55	0.0	-62.59	418.99	9.11	-53.48
CC1=CC=CC(N2CC[NH+](CCCCNC(=O)C3=CC=C(C(=O)[O-])N=C3)CC2)=C1	REAL300004458140	0	57	0.0	-80.89	443.71	8.70	-72.19
CC1=CC=CC(N2CC[NH+](CCCCNC(=O)C3=CC=C(C(=O)[O-])C=N3)CC2)=C1	REAL300004458141	0	57	0.0	-71.76	445.25	8.75	-63.01
CC1=CC=CC(N2CC[NH+](CCCCNC(=O)CC(C)(C)CC(=O)[O-])CC2)=C1	REAL300004458142	0	63	0.0	-79.44	456.99	9.91	-69.53
CC1=CC=CC(N2CC[NH+](CCCCNC(=O)C3=CN=C(C(=O)[O-])C=N3)CC2)=C1	REAL300004458143	0	56	0.0	-74.15	440.83	6.88	-67.27
CC1=CC=CC(N2CC[NH+](CCCCNC(=O)C3=CC=C(C(=O)[O-])C=C3)CC2)=C1	REAL300004458144	0	58	0.0	-80.89	447.83	10.49	-70.40
CC1=CC=CC(N2CC[NH+](CCCCNC(=O)[C@H]3CC[C@@H](C(=O)[O-])C3)CC2)=C1	REAL300004458145	0	61	0.0	-85.74	455.08	10.00	-75.74
CC1=CC=CC(N2CC[NH+](CCCCNC(=O)C3=C(CC(=O)[O-])OC=C3)CC2)=C1	REAL300004458146	0	58	0.0	-83.96	450.27	9.39	-74.57
CC1=CC=CC(N2CC[NH+](CCCCNC(=O)C3=CC(C(=O)[O-])=CC=N3)CC2)=C1	REAL300004458147	0	57	0.0	-79.45	445.44	8.77	-70.68
CC1=CC=CC(N2CC[NH+](CCCCNC(=O)C34CC(C(=O)[O-])(C3)C4)CC2)=C1	REAL300004458148	0	59	0.0	-78.88	451.08	10.06	-68.82
CC1=CC=CC(N2CC[NH+](CCCCNC(=O)C3(C(=O)[O-])CCC3)CC2)=C1	REAL300004458149	0	58	0.0	-65.03	434.64	9.46	-55.57
CC1=CC=CC(N2CC[NH+](CCCCNC(=O)C(C)(C)C(=O)[O-])CC2)=C1	REAL300004458150	0	57	0.0	-84.20	427.59	9.75	-74.45
CC1=CC=CC(N2CC[NH+](CCCCNC(=O)CC(C)(C)CC(=O)[O-])CC2)=C1	REAL300004458151	0	63	0.0	-79.44	456.99	9.91	-69.53
CC1=CC=CC(N2CC[NH+](CCCCNC(=O)CCCC(=O)[O-])CC2)=C1	REAL300004458152	0	57	0.0	-83.04	434.64	9.09	-73.95
CC1=CC=CC(N2CC[NH+](CCCCNC(=O)CC(C)CC(=O)[O-])CC2)=C1	REAL300004458153	0	60	0.0	-81.70	447.24	9.53	-72.17
CC1=CC=CC(N2CC[NH+](CCCCNC(=O)C3=NOC(C(=O)[O-])=C3)CC2)=C1	REAL300004458154	0	54	0.0	-70.22	428.71	8.04	-62.18
CC1=CC=CC(N2CC[NH+](CCCCNC(=O)C3(C(=O)[O-])CCCC3)CC2)=C1	REAL300004458155	0	61	0.0	-66.91	449.64	10.09	-56.82
CC1=C(C(=O)NCCCC[NH+]2CCN(C3=CC(C)=CC=C3)CC2)C=C(C(=O)[O-])O1	REAL300004458156	0	58	0.0	-74.24	450.97	9.63	-64.61
CC1=C(C(=O)[O-])OC(C(=O)NCCCC[NH+]2CCN(C3=CC(C)=CC=C3)CC2)=C1	REAL300004458157	0	58	0.0	-70.38	452.19	9.46	-60.92
CC1=CC=CC(N2CC[NH+](CCCCNC(=O)CN3C=C(C(=O)[O-])C=N3)CC2)=C1	REAL300004458158	0	58	0.0	-89.17	454.57	8.62	-80.55
CC1=CC=CC(N2CC[NH+](CCCCNC(=O)CCSCC(=O)[O-])CC2)=C1	REAL300004458159	0	58	0.0	-78.34	457.67	9.67	-68.67
CC1=CC=CC(N2CC[NH+](CCCCNC(=O)C3=CC=C(C(=O)[O-])C=N3)CC2)=C1	REAL300004458160	0	57	0.0	-71.76	445.25	8.75	-63.01
CC1=CC=CC(N2CC[NH+](CCCCNC(=O)COCC(=O)[O-])CC2)=C1	REAL300004458161	0	55	0.0	-85.37	426.77	8.33	-77.04
CC1=CC=CC(N2CC[NH+](CCCCNC(=O)C3=CC(C(=O)[O-])=NN3C)CC2)=C1	REAL300004458162	0	58	0.0	-79.18	450.28	8.14	-71.04
CC1=CC=CC(N2CC[NH+](CCCCNC(=O)C(C)(C)CCC(=O)[O-])CC2)=C1	REAL300004458163	0	63	0.0	-85.11	465.80	10.04	-75.07
CC1=CC=CC(N2CC[NH+](CCCCNC(=O)[C@H]3CC[C@@H](C(=O)[O-])C3)CC2)=C1	REAL300004458164	0	61	0.0	-85.74	455.08	10.00	-75.74
CC1=CC=CC(N2CC[NH+](CCCCNC(=O)C3=CN=CC(C(=O)[O-])=C3)CC2)=C1	REAL300004458165	0	57	0.0	-82.89	443.00	8.68	-74.21
CC1=CC=CC(N2CC[NH+](CCCCNC(=O)CN3C=CC(C(=O)[O-])=N3)CC2)=C1	REAL300004458166	0	58	0.0	-99.52	453.90	8.65	-90.87
CC1=CC=CC(N2CC[NH+](CCCCNC(=O)[C@H]3CC[C@H]3C(=O)[O-])CC2)=C1	REAL300004458167	0	58	0.0	-72.65	435.18	9.33	-63.32
CC1=CC=CC(N2CC[NH+](CCCCNC(=O)[C@H]3CC[C@H]3C(=O)[O-])CC2)=C1	REAL300004458168	0	58	0.0	-72.65	435.18	9.33	-63.32
CC1=CC=CC(N2CC[NH+](CCCCNC(=O)[C@H]3C[C@H]3C(=O)[O-])CC2)=C1	REAL300004458169	0	55	0.0	-72.46	422.65	8.91	-63.55
CC1=C(C(=O)NCCCC[NH+]2CCN(C3=CC(C)=CC=C3)CC2)OC(C(=O)[O-])=C1	REAL300004458170	0	58	0.0	-70.33	452.07	9.56	-60.77
CCC(C(=O)[O-])C(=O)NCCCC[NH+]1CCN(C2=CC=CC(C)=C2)CC1	REAL300004458171	0	57	0.0	-66.77	432.62	8.92	-57.85
CC1=CC=CC(N2CC[NH+](CCCCNC(=O)C(C(=O)[O-])C(C)C)CC2)=C1	REAL300004458172	0	60	0.0	-63.87	443.28	9.58	-54.29
CC1=CC=CC(N2CC[NH+](CCCCNC(=O)[C@@H]3C[C@H]3C(=O)[O-])CC2)=C1	REAL300004458173	0	55	0.0	-77.53	424.21	9.00	-68.53
CC1=CC=CC(N2CC[NH+](CCCCNC(=O)C3CC4(CC4C(=O)[O-])C3)CC2)=C1	REAL300004458174	0	62	0.0	-86.28	470.19	10.82	-75.46
CC1=CC=CC(N2CC[NH+](CCCCNC(=O)[C@H]3C[C@@H](C(=O)[O-])C3)CC2)=C1	REAL300004458175	0	58	0.0	-82.58	439.97	9.47	-73.11
CC1=CC=CC(N2CC[NH+](CCCCNC(=O)C3CC(C)(C(=O)[O-])C3)CC2)=C1	REAL300004458176	0	61	0.0	-73.68	457.00	9.89	-63.79
CC1=CC=CC(N2CC[NH+](CCCCNC(=O)C3=CC(C(=O)[O-])=NN3)CC2)=C1	REAL300004458177	0	55	0.0	-85.28	431.71	6.90	-78.38
CCCC(C(=O)[O-])C(=O)NCCCC[NH+]1CCN(C2=CC=CC(C)=C2)CC1	REAL300004458178	0	60	0.0	-67.12	454.12	9.70	-57.42
CC1=CC=CC(N2CC[NH+](CCCCNC(=O)C3=CC=C(C(=O)[O-])N3C)CC2)=C1	REAL300004458179	0	59	0.0	-81.27	450.45	9.69	-71.58
CC1=CC=CC(N2CC[NH+](CCCCNC(=O)C3(C(=O)[O-])CC=CC3)CC2)=C1	REAL300004458180	0	59	0.0	-66.77	444.31	10.02	-56.75
CC1=NNC(C(=O)NCCCC[NH+]2CCN(C3=CC(C)=CC=C3)CC2)=C1C(=O)[O-]	REAL300004458181	0	58	0.0	-84.36	443.37	8.30	-76.06
CC1=CC=CC(N2CC[NH+](CCCCNC(=O)CC3(CC(=O)[O-])CC3)CC2)=C1	REAL300004458182	0	61	0.0	-74.15	459.39	10.22	-63.93
COC(C(=O)[O-])C(=O)NCCCC[NH+]1CCN(C2=CC=CC(C)=C2)CC1	REAL300004458183	0	55	0.0	-68.86	423.87	8.20	-60.66
CC1=CC=CC(N2CC[NH+](CCCCNC(=O)[C@@]3(C)C[C@H]3C(=O)[O-])CC2)=C1	REAL300004458184	0	58	0.0	-83.86	442.70	9.40	-74.46
CC1=CC=CC(N2CC[NH+](CCCCNC(=O)C(C)C(=O)[O-])CC2)=C1	REAL300004458185	0	54	0.0	-82.04	408.84	9.13	-72.91
CC1=CC=CC(N2CC[NH+](CCCCNC(=O)C3(C(=O)[O-])CC3C)CC2)=C1	REAL300004458186	0	58	0.0	-62.54	436.97	9.57	-52.97
CC1=CC=CC(N2CC[NH+](CCCCNC(=O)C3=C(C(=O)[O-])C=NN3C)CC2)=C1	REAL300004458187	0	58	0.0	-79.25	453.81	7.90	-71.35
C=C1CCC1(C(=O)[O-])C(=O)NCCCC[NH+]1CCN(C2=CC=CC(C)=C2)CC1	REAL300004458188	0	59	0.0	-65.95	449.22	9.86	-56.09
CC1=CC=CC(N2CC[NH+](CCCCNC(=O)[C@H]3[C@@H](C(=O)[O-])C3(C)C)CC2)=C1	REAL300004458189	0	61	0.0	-77.04	455.13	10.07	-66.97
COC1=C(C)C=NC(C[NH+]2CCC(N(C)C(=O)C3(C(=O)[O-])CC3)CC2)=C1C	REAL300004458314	0	56	0.0	-65.83	422.93	9.37	-56.46
COC1=C(C)C=[NH+]C(CN2CCC(N(C)C(=O)C3(C(=O)[O-])CC3)CC2)=C1C	REAL300004458314	1	56	0.0	-67.64	423.61	7.10	-60.54
COC1=C(C)C=NC(C[NH+]2CCC(N(C)C(=O)C3(C(=O)[O-])CC3)CC2)=C1C	REAL300004458315	0	56	0.0	-65.83	422.93	9.37	-56.46
COC1=C(C)C=[NH+]C(CN2CCC(N(C)C(=O)C3(C(=O)[O-])CC3)CC2)=C1C	REAL300004458315	1	56	0.0	-67.64	423.61	7.10	-60.54
COC1=C(C)C=NC(C[NH+]2CCC(N(C)C(=O)C3(C(=O)[O-])CCC3)CC2)=C1C	REAL300004458316	0	59	0.0	-60.27	428.82	9.66	-50.61
COC1=C(C)C=[NH+]C(CN2CCC(N(C)C(=O)C3(C(=O)[O-])CCC3)CC2)=C1C	REAL300004458316	1	59	0.0	-60.19	430.22	7.51	-52.68
COC1=C(C)C=NC(C[NH+]2CCC(N(C)C(=O)C(C)(C)C(=O)[O-])CC2)=C1C	REAL300004458317	0	58	0.0	-88.17	409.46	9.02	-79.15
COC1=C(C)C=[NH+]C(CN2CCC(N(C)C(=O)C(C)(C)C(=O)[O-])CC2)=C1C	REAL300004458317	1	58	0.0	-78.97	418.44	7.48	-71.49
COC1=C(C)C=NC(C[NH+]2CCC(N(C)C(=O)CCCC(=O)[O-])CC2)=C1C	REAL300004458318	0	58	0.0	-77.46	428.74	9.14	-68.32
COC1=C(C)C=[NH+]C(CN2CCC(N(C)C(=O)CCCC(=O)[O-])CC2)=C1C	REAL300004458318	1	58	0.0	-74.04	438.78	8.43	-65.61
COC1=C(C)C=NC(C[NH+]2CCC(N(C)C(=O)CC(C)CC(=O)[O-])CC2)=C1C	REAL300004458319	0	61	0.0	-76.28	441.34	9.59	-66.69
COC1=C(C)C=[NH+]C(CN2CCC(N(C)C(=O)CC(C)CC(=O)[O-])CC2)=C1C	REAL300004458319	1	61	0.0	-72.43	451.39	8.88	-63.55
COC1=C(C)C=NC(C[NH+]2CCC(N(C)C(=O)COCC(=O)[O-])CC2)=C1C	REAL300004458320	0	56	0.0	-79.87	420.87	8.40	-71.47
COC1=C(C)C=[NH+]C(CN2CCC(N(C)C(=O)COCC(=O)[O-])CC2)=C1C	REAL300004458320	1	56	0.0	-76.58	430.91	7.69	-68.89
COC1=C(C)C=NC(C[NH+]2CCC(N(C)C(=O)[C@H]3CC[C@H]3C(=O)[O-])CC2)=C1C	REAL300004458321	0	59	0.0	-67.94	437.50	9.96	-57.98
COC1=C(C)C=[NH+]C(CN2CCC(N(C)C(=O)[C@H]3CC[C@H]3C(=O)[O-])CC2)=C1C	REAL300004458321	1	59	0.0	-62.35	438.26	7.88	-54.47
COC1=C(C)C=NC(C[NH+]2CCC(N(C)C(=O)[C@H]3CC[C@H]3C(=O)[O-])CC2)=C1C	REAL300004458322	0	59	0.0	-67.94	437.50	9.96	-57.98
COC1=C(C)C=[NH+]C(CN2CCC(N(C)C(=O)[C@H]3CC[C@H]3C(=O)[O-])CC2)=C1C	REAL300004458322	1	59	0.0	-62.35	438.26	7.88	-54.47
COC1=C(C)C=NC(C[NH+]2CCC(N(C)C(=O)[C@H]3C[C@H]3C(=O)[O-])CC2)=C1C	REAL300004458323	0	56	0.0	-80.26	413.47	9.98	-70.28
COC1=C(C)C=[NH+]C(CN2CCC(N(C)C(=O)[C@H]3C[C@H]3C(=O)[O-])CC2)=C1C	REAL300004458323	1	56	0.0	-80.71	423.01	8.62	-72.09
CCC(C(=O)[O-])C(=O)N(C)C1CC[NH+](CC2=NC=C(C)C(OC)=C2C)CC1	REAL300004458324	0	58	0.0	-69.33	426.35	8.88	-60.45
CCC(C(=O)[O-])C(=O)N(C)C1CCN(CC2=[NH+]C=C(C)C(OC)=C2C)CC1	REAL300004458324	1	58	0.0	-61.20	427.10	7.81	-53.39
COC1=C(C)C=NC(C[NH+]2CCC(N(C)C(=O)C(C(=O)[O-])C(C)C)CC2)=C1C	REAL300004458325	0	61	0.0	-61.72	435.57	9.17	-52.55
COC1=C(C)C=[NH+]C(CN2CCC(N(C)C(=O)C(C(=O)[O-])C(C)C)CC2)=C1C	REAL300004458325	1	61	0.0	-64.31	448.81	8.65	-55.66
COC1=C(C)C=NC(C[NH+]2CCC(N(C)C(=O)[C@@H]3C[C@H]3C(=O)[O-])CC2)=C1C	REAL300004458326	0	56	0.0	-74.19	418.65	9.08	-65.11
COC1=C(C)C=[NH+]C(CN2CCC(N(C)C(=O)[C@@H]3C[C@H]3C(=O)[O-])CC2)=C1C	REAL300004458326	1	56	0.0	-68.68	428.91	7.97	-60.71
COC1=C(C)C=NC(C[NH+]2CCC(N(C)C(=O)[C@H]3C[C@@H](C(=O)[O-])C3)CC2)=C1C	REAL300004458327	0	59	0.0	-79.04	439.58	10.04	-69.00
COC1=C(C)C=[NH+]C(CN2CCC(N(C)C(=O)[C@H]3C[C@@H](C(=O)[O-])C3)CC2)=C1C	REAL300004458327	1	59	0.0	-72.30	441.75	8.41	-63.89
CCCC(C(=O)[O-])C(=O)N(C)C1CC[NH+](CC2=NC=C(C)C(OC)=C2C)CC1	REAL300004458328	0	61	0.0	-69.78	447.83	9.65	-60.13
CCCC(C(=O)[O-])C(=O)N(C)C1CCN(CC2=[NH+]C=C(C)C(OC)=C2C)CC1	REAL300004458328	1	61	0.0	-65.24	456.04	8.97	-56.27
COC1=C(C)C=NC(C[NH+]2CCC(N(C)C(=O)C(OC)C(=O)[O-])CC2)=C1C	REAL300004458329	0	56	0.0	-66.43	411.23	7.87	-58.56
COC1=C(C)C=[NH+]C(CN2CCC(N(C)C(=O)C(OC)C(=O)[O-])CC2)=C1C	REAL300004458329	1	56	0.0	-65.20	421.27	7.16	-58.04
COC1=C(C)C=NC(C[NH+]2CCC(N(C)C(=O)[C@@]3(C)C[C@H]3C(=O)[O-])CC2)=C1C	REAL300004458330	0	59	0.0	-83.28	439.21	10.67	-72.61
COC1=C(C)C=[NH+]C(CN2CCC(N(C)C(=O)[C@@]3(C)C[C@H]3C(=O)[O-])CC2)=C1C	REAL300004458330	1	59	0.0	-76.07	441.70	8.26	-67.81
COC1=C(C)C=NC(C[NH+]2CCC(N(C)C(=O)C(C)C(=O)[O-])CC2)=C1C	REAL300004458331	0	55	0.0	-80.05	407.37	9.50	-70.55
COC1=C(C)C=[NH+]C(CN2CCC(N(C)C(=O)C(C)C(=O)[O-])CC2)=C1C	REAL300004458331	1	55	0.0	-75.85	409.71	8.14	-67.71
COC1=C(C)C=NC(C[NH+]2CCC(N(C)C(=O)C3(C(=O)[O-])CC3C)CC2)=C1C	REAL300004458332	0	59	0.0	-66.12	440.03	10.01	-56.11
COC1=C(C)C=[NH+]C(CN2CCC(N(C)C(=O)C3(C(=O)[O-])CC3C)CC2)=C1C	REAL300004458332	1	59	0.0	-64.94	440.97	7.84	-57.10
CC1=CC=C(C(C)(C)CNC(=O)C[N@@H+]2CCCC(C(=O)[O-])C2)C=C1	REAL300004458431	0	52	0.0	-48.87	387.16	9.90	-38.97
CC1=CC=C(C(C)(C)CNC(=O)C[N@H+]2CCCC(C(=O)[O-])C2)C=C1	REAL300004458431	1	52	0.0	-45.93	380.44	9.47	-36.46
O=C([O-])C1=CC=C(C(=O)N2CCC([NH+]3CCCCC3)C2)C=C1	REAL300004458479	0	44	0.0	-76.84	331.51	9.01	-67.83
O=C([O-])COC1=CC=CC(C(=O)N2CCC([NH+]3CCCCC3)C2)=C1	REAL300004458480	0	48	0.0	-66.87	366.56	9.43	-57.44
O=C([O-])C1=CC=CC(C(=O)N2CCC([NH+]3CCCCC3)C2)=C1	REAL300004458481	0	44	0.0	-63.74	331.43	9.00	-54.74
O=C([O-])C1=CC=C(C(=O)N2CCC([NH+]3CCCCC3)C2)S1	REAL300004458482	0	41	0.0	-70.90	325.97	8.36	-62.54
O=C([O-])C1=CC=CC(C(=O)N2CCC([NH+]3CCCCC3)C2)=N1	REAL300004458483	0	43	0.0	-61.41	332.03	8.17	-53.24
CC(SC1=CC=CC=C1C(=O)N1CCC([NH+]2CCCCC2)C1)C(=O)[O-]	REAL300004458484	0	51	0.0	-77.65	391.00	10.89	-66.76
CCOC1=CC(C(=O)N2CCC([NH+]3CCCCC3)C2)=CC=C1OCC(=O)[O-]	REAL300004458485	0	55	0.0	-81.93	413.45	9.96	-71.97
O=C([O-])C1=CC=C(CCC(=O)N2CCC([NH+]3CCCCC3)C2)C=C1	REAL300004458486	0	50	0.0	-78.48	383.61	11.03	-67.45
O=C([O-])C1=CC(C(=O)N2CCC([NH+]3CCCCC3)C2)=CC=N1	REAL300004458487	0	43	0.0	-89.34	327.57	7.28	-82.06
O=C([O-])C1=CC=C(C=CC(=O)N2CCC([NH+]3CCCCC3)C2)C=C1	REAL300004458488	0	48	0.0	-78.44	371.33	10.67	-67.77
O=C([O-])C1=CC=C(S(=O)(=O)NCC(=O)N2CCC([NH+]3CCCCC3)C2)C=C1	REAL300004458489	0	52	0.0	-76.48	416.27	5.89	-70.59
O=C([O-])C1=CC(C(=O)N2CCC([NH+]3CCCCC3)C2)=CC([N+](=O)[O-])=C1	REAL300004458490	0	46	0.0	-62.31	359.53	9.68	-52.63
O=C([O-])C1=CC(C(=O)N2CCC([NH+]3CCCCC3)C2)=CC([N+](=O)[O-])=C1	REAL300004458491	0	46	0.0	-62.31	359.53	9.68	-52.63
CC1=C(C(=O)[O-])C=NN1C1=CC=C(C(=O)N2CCC([NH+]3CCCCC3)C2)C=C1	REAL300004458492	0	54	0.0	-82.16	406.37	10.56	-71.60
O=C([O-])C1=NN(C2=CC=CC=C2)C(C(=O)N2CCC([NH+]3CCCCC3)C2)=C1	REAL300004458493	0	51	0.0	-77.05	389.68	10.17	-66.88
O=C([O-])C1=CC=CC=C1CCC(=O)N1CCC([NH+]2CCCCC2)C1	REAL300004458494	0	50	0.0	-69.45	374.75	10.76	-58.69
CC1=CC(C(=O)N2CCC([NH+]3CCCCC3)C2)=CC(C)=C1OCC(=O)[O-]	REAL300004458495	0	54	0.0	-79.26	404.10	10.74	-68.52
O=C([O-])C1=CC=CC(CC(=O)N2CCC([NH+]3CCCCC3)C2)=C1	REAL300004458496	0	47	0.0	-82.15	362.25	10.21	-71.94
O=C([O-])C1CCCC(C(=O)N2CCC([NH+]3CCCCC3)C2)C1	REAL300004458497	0	50	0.0	-76.49	353.98	9.58	-66.91
O=C([O-])C1=CC=C(C(=O)N2CCC([NH+]3CCCCC3)C2)C=N1	REAL300004458498	0	43	0.0	-80.92	327.34	7.26	-73.66
O=C([O-])C1=CC=C(C(=O)N2CCC([NH+]3CCCCC3)C2)N=C1	REAL300004458499	0	43	0.0	-66.05	331.32	8.18	-57.87
O=C([O-])C1=CC=C(C(=O)N2CCC([NH+]3CCCCC3)C2)C(F)=C1	REAL300004458500	0	44	0.0	-73.93	341.29	9.23	-64.70
O=C([O-])C1=CN=C(C(=O)N2CCC([NH+]3CCCCC3)C2)C=N1	REAL300004458501	0	42	0.0	-68.99	326.96	6.30	-62.69
O=C([O-])[C@H]1CC[C@H](C(=O)N2CCC([NH+]3CCCCC3)C2)CC1	REAL300004458502	0	50	0.0	-74.95	361.51	9.59	-65.36
O=C([O-])C1CCC(C(=O)N2CCC([NH+]3CCCCC3)C2)CC1	REAL300004458503	0	50	0.0	-73.82	363.73	9.61	-64.21
O=C([O-])C1=CC=C(CC(=O)N2CCC([NH+]3CCCCC3)C2)C=C1	REAL300004458504	0	47	0.0	-85.13	362.24	10.22	-74.91
O=C([O-])C1=CN(CC(=O)N2CCC([NH+]3CCCCC3)C2)N=N1	REAL300004458505	0	43	0.0	-86.64	339.39	6.16	-80.48
CC1=NC(C(=O)N2CCC([NH+]3CCCCC3)C2)=CC=C1C(=O)[O-]	REAL300004458506	0	46	0.0	-66.39	347.58	8.67	-57.72
O=C([O-])C1=CC(Br)=CC(C(=O)N2CCC([NH+]3CCCCC3)C2)=C1	REAL300004458507	0	44	0.0	-61.52	352.66	9.62	-51.90
O=C([O-])C1=CC=C(C(=O)N2CCC([NH+]3CCCCC3)C2)C=C1	REAL300004458508	0	44	0.0	-76.84	331.51	9.01	-67.83
O=C([O-])CC1=CC=CC(C(=O)N2CCC([NH+]3CCCCC3)C2)=C1	REAL300004458509	0	47	0.0	-80.90	353.57	9.78	-71.12
O=C([O-])C1=CC=CC=C1C1=CC=CC=C1C(=O)N1CCC([NH+]2CCCCC2)C1	REAL300004458510	0	54	0.0	-60.62	400.76	12.33	-48.29
O=C([O-])CC1=C(C(=O)N2CCC([NH+]3CCCCC3)C2)C=CO1	REAL300004458511	0	44	0.0	-77.99	333.70	8.06	-69.93
CC1=COC(CC(=O)[O-])=C1C(=O)N1CCC([NH+]2CCCCC2)C1	REAL300004458512	0	47	0.0	-76.45	366.86	9.06	-67.39
O=C([O-])C1=CC=NC(C(=O)N2CCC([NH+]3CCCCC3)C2)=C1	REAL300004458513	0	43	0.0	-74.39	331.57	8.18	-66.21
O=C([O-])C1CCC(CC(=O)N2CCC([NH+]3CCCCC3)C2)CC1	REAL300004458514	0	53	0.0	-79.65	382.39	10.47	-69.18
O=C([O-])C12CCC(C(=O)N3CCC([NH+]4CCCCC4)C3)(CC1)C2	REAL300004458515	0	51	0.0	-82.96	362.67	9.59	-73.37
O=C([O-])C12CCC(C(=O)N3CCC([NH+]4CCCCC4)C3)(CC1)CC2	REAL300004458516	0	54	0.0	-77.09	370.37	9.84	-67.25
O=C([O-])C1=C2N=CC=C(C(=O)N3CCC([NH+]4CCCCC4)C3)N2N=C1	REAL300004458517	0	46	0.0	-89.06	365.75	8.25	-80.81
O=C([O-])CC1=C(C(=O)N2CCC([NH+]3CCCCC3)C2)NC2=CC=CC=C21	REAL300004458518	0	51	0.0	-84.04	384.27	10.33	-73.71
O=C([O-])C1=CC=C2CCCC(CC(=O)N3CCC([NH+]4CCCCC4)C3)C2=C1	REAL300004458519	0	57	0.0	-73.11	416.39	12.45	-60.66
CC1=C(C(=O)N2CCC([NH+]3CCCCC3)C2)C=C(C(=O)[O-])O1	REAL300004458520	0	44	0.0	-68.16	336.10	8.31	-59.85
CC1=C(C(=O)[O-])OC(C(=O)N2CCC([NH+]3CCCCC3)C2)=C1	REAL300004458521	0	44	0.0	-64.08	338.94	8.47	-55.61
O=C([O-])C1=CN(CC(=O)N2CCC([NH+]3CCCCC3)C2)N=C1	REAL300004458522	0	44	0.0	-82.71	344.27	7.65	-75.06
O=C([O-])C=CC1=CC=C(C(=O)N2CCC([NH+]3CCCCC3)C2)O1	REAL300004458523	0	45	0.0	-66.51	354.10	9.09	-57.42
O=C([O-])C1(C(=O)N2CCC([NH+]3CCCCC3)C2)CC2(CCC2)C1	REAL300004458524	0	51	0.0	-61.86	367.66	9.88	-51.98
O=C([O-])COC1=CC=C(C(=O)N2CCC([NH+]3CCCCC3)C2)C=C1	REAL300004458525	0	48	0.0	-76.34	362.37	9.29	-67.05
O=C([O-])C1=NN(C2=CC=CC=C2)C(C(=O)N2CCC([NH+]3CCCCC3)C2)C1	REAL300004458526	0	53	0.0	-83.90	405.03	10.04	-73.86
O=C([O-])CSCCC(=O)N1CCC([NH+]2CCCCC2)C1	REAL300004458527	0	44	0.0	-71.61	347.38	8.73	-62.88
O=C([O-])C1=CC=C(C(=O)N2CCC([NH+]3CCCCC3)C2)N=C1	REAL300004458528	0	43	0.0	-66.05	331.32	8.18	-57.87
CN1N=C(C(=O)[O-])C=C1C(=O)N1CCC([NH+]2CCCCC2)C1	REAL300004458529	0	44	0.0	-73.56	333.49	6.83	-66.73
C[C@@H]1C[C@H](C(=O)N2CCC([NH+]3CCCCC3)C2)O[C@H]1C(=O)[O-]	REAL300004458530	0	48	0.0	-81.18	355.65	8.90	-72.28
O=C([O-])CC1=CC=C(C(=O)N2CCC([NH+]3CCCCC3)C2)C=C1	REAL300004458531	0	47	0.0	-73.66	353.55	9.79	-63.87
O=C([O-])C=CC1=CC=C(C(=O)N2CCC([NH+]3CCCCC3)C2)C=C1	REAL300004458532	0	48	0.0	-77.81	363.59	10.30	-67.51
O=C([O-])C1=COC(C=CC(=O)N2CCC([NH+]3CCCCC3)C2)=C1	REAL300004458533	0	45	0.0	-75.15	355.79	8.93	-66.22
O=C([O-])CCC1=CC=CC=C1C(=O)N1CCC([NH+]2CCCCC2)C1	REAL300004458534	0	50	0.0	-74.24	373.88	10.57	-63.67
O=C([O-])C1=C(COCC(=O)N2CCC([NH+]3CCCCC3)C2)OC=N1	REAL300004458535	0	47	0.0	-84.03	370.32	5.31	-78.72
O=C([O-])C1=CC=C(C=CC(=O)N2CCC([NH+]3CCCCC3)C2)O1	REAL300004458536	0	45	0.0	-70.67	357.41	9.29	-61.38
CC1=CC=C(C(=O)N2CCC([NH+]3CCCCC3)C2)C=C1C(=O)[O-]	REAL300004458537	0	47	0.0	-62.50	347.56	9.54	-52.96
O=C([O-])C1=CN=CC(C(=O)N2CCC([NH+]3CCCCC3)C2)=C1	REAL300004458538	0	43	0.0	-62.16	326.50	7.26	-54.90
CC1=NC=C(C(=O)[O-])C=C1C(=O)N1CCC([NH+]2CCCCC2)C1	REAL300004458539	0	46	0.0	-64.84	349.29	7.95	-56.89
O=C([O-])C1=NN(CC(=O)N2CCC([NH+]3CCCCC3)C2)C=C1	REAL300004458540	0	44	0.0	-92.89	343.68	7.67	-85.22
O=C([O-])C1=NN(CCCC(=O)N2CCC([NH+]3CCCCC3)C2)C=C1	REAL300004458541	0	50	0.0	-92.92	387.23	9.08	-83.84
O=C([O-])CC[C@@H]1CC[C@H](C(=O)N2CCC([NH+]3CCCCC3)C2)O1	REAL300004458542	0	51	0.0	-82.86	377.60	9.32	-73.54
O=C([O-])[C@@H]1CO[C@H](CCC(=O)N2CCC([NH+]3CCCCC3)C2)C1	REAL300004458543	0	51	0.0	-73.43	379.77	8.35	-65.08
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CC([NH2+]C(C)(C)CNC(=O)C1=CC=C(C(=O)[O-])C=N1)C1=CC=CC=C1	REAL300004458751	0	48	0.0	-63.06	375.33	7.45	-55.61
CC([NH2+]C(C)(C)CNC(=O)COCC(=O)[O-])C1=CC=CC=C1	REAL300004458752	0	46	0.0	-78.19	356.72	7.01	-71.18
CC([NH2+]C(C)(C)CNC(=O)C1=CC(C(=O)[O-])=NN1C)C1=CC=CC=C1	REAL300004458753	0	49	0.0	-70.93	380.03	6.85	-64.08
CC([NH2+]C(C)(C)CNC(=O)[C@H]1C[C@@H](C)[C@H](C(=O)[O-])O1)C1=CC=CC=C1	REAL300004458754	0	53	0.0	-79.35	400.60	8.70	-70.65
CC([NH2+]C(C)(C)CNC(=O)C(C)(C)CCC(=O)[O-])C1=CC=CC=C1	REAL300004458755	0	54	0.0	-79.32	395.75	8.71	-70.61
CC([NH2+]C(C)(C)CNC(=O)C1=CC=C(CC(=O)[O-])C=C1)C1=CC=CC=C1	REAL300004458756	0	52	0.0	-73.50	396.38	9.52	-63.98
CC([NH2+]C(C)(C)CNC(=O)C1=CC=C(C=CC(=O)[O-])C=C1)C1=CC=CC=C1	REAL300004458757	0	53	0.0	-81.51	406.27	10.04	-71.47
CC([NH2+]C(C)(C)CNC(=O)C=CC1=CC(C(=O)[O-])=CO1)C1=CC=CC=C1	REAL300004458758	0	50	0.0	-76.60	397.00	8.63	-67.97
CC([NH2+]C(C)(C)CNC(=O)C1=CC=CC=C1CCC(=O)[O-])C1=CC=CC=C1	REAL300004458759	0	55	0.0	-80.27	410.75	10.64	-69.63
CC([NH2+]C(C)(C)CNC(=O)COCC1=C(C(=O)[O-])N=CO1)C1=CC=CC=C1	REAL300004458760	0	52	0.0	-81.71	407.04	4.60	-77.11
CC([NH2+]C(C)(C)CNC(=O)C=CC1=CC=C(C(=O)[O-])O1)C1=CC=CC=C1	REAL300004458761	0	50	0.0	-68.55	394.88	8.66	-59.89
CC([NH2+]C(C)(C)CNC(=O)[C@H]1CC[C@@H](C(=O)[O-])C1)C1=CC=CC=C1	REAL300004458762	0	52	0.0	-81.60	382.94	8.34	-73.26
CC1=CC=C(C(=O)NCC(C)(C)[NH2+]C(C)C2=CC=CC=C2)C=C1C(=O)[O-]	REAL300004458763	0	52	0.0	-86.01	394.43	9.73	-76.28
CC([NH2+]C(C)(C)CNC(=O)C1=CN=CC(C(=O)[O-])=C1)C1=CC=CC=C1	REAL300004458764	0	48	0.0	-78.34	373.09	7.39	-70.95
CC1=NC=C(C(=O)[O-])C=C1C(=O)NCC(C)(C)[NH2+]C(C)C1=CC=CC=C1	REAL300004458765	0	51	0.0	-58.27	390.00	8.01	-50.26
CC([NH2+]C(C)(C)CNC(=O)CN1C=CC(C(=O)[O-])=N1)C1=CC=CC=C1	REAL300004458766	0	49	0.0	-97.56	380.34	7.03	-90.53
CC([NH2+]C(C)(C)CNC(=O)CCCN1C=CC(C(=O)[O-])=N1)C1=CC=CC=C1	REAL300004458767	0	55	0.0	-97.07	423.96	8.40	-88.67
CC([NH2+]C(C)(C)CNC(=O)[C@H]1CC[C@H]1C(=O)[O-])C1=CC=CC=C1	REAL300004458768	0	49	0.0	-57.09	365.33	8.01	-49.08
CC([NH2+]C(C)(C)CNC(=O)[C@H]1CC[C@@H](CCC(=O)[O-])O1)C1=CC=CC=C1	REAL300004458769	0	56	0.0	-83.14	421.63	9.12	-74.02
CC([NH2+]C(C)(C)CNC(=O)CC[C@@H]1C[C@H](C(=O)[O-])CO1)C1=CC=CC=C1	REAL300004458770	0	56	0.0	-76.73	417.24	7.94	-68.79
CC([NH2+]C(C)(C)CNC(=O)[C@H]1CC[C@H]1C(=O)[O-])C1=CC=CC=C1	REAL300004458771	0	49	0.0	-57.09	365.33	8.01	-49.08
CC([NH2+]C(C)(C)CNC(=O)[C@H]1C[C@H]1C(=O)[O-])C1=CC=CC=C1	REAL300004458772	0	46	0.0	-48.41	348.33	7.21	-41.20
CC1=C(C(=O)NCC(C)(C)[NH2+]C(C)C2=CC=CC=C2)OC(C(=O)[O-])=C1	REAL300004458773	0	49	0.0	-61.47	378.67	8.20	-53.27
CC([NH2+]C(C)(C)CNC(=O)[C@@H]1C2C=CC(CC2)[C@@H]1C(=O)[O-])C1=CC=CC=C1	REAL300004458774	0	57	0.0	-60.32	405.32	10.07	-50.25
CCC(C(=O)[O-])C(=O)NCC(C)(C)[NH2+]C(C)C1=CC=CC=C1	REAL300004458775	0	48	0.0	-49.90	362.57	7.59	-42.31
CC(C)C(C(=O)[O-])C(=O)NCC(C)(C)[NH2+]C(C)C1=CC=CC=C1	REAL300004458776	0	51	0.0	-61.19	372.08	7.94	-53.25
CC([NH2+]C(C)(C)CNC(=O)[C@H]1CCCC[C@H]1C(=O)[O-])C1=CC=CC=C1	REAL300004458777	0	55	0.0	-68.89	387.83	9.54	-59.35
CC([NH2+]C(C)(C)CNC(=O)CN1CCCC(C(=O)[O-])C1)C1=CC=CC=C1	REAL300004458778	1	57	0.0	-71.77	413.46	6.91	-64.86
CC([NH2+]C(C)(C)CNC(=O)[C@@H]1C[C@H]1C(=O)[O-])C1=CC=CC=C1	REAL300004458779	0	46	0.0	-69.74	354.63	7.71	-62.03
CC([NH2+]C(C)(C)CNC(=O)C1(C(=O)[O-])CC1C1=CC=CC=C1)C1=CC=CC=C1	REAL300004458780	0	56	0.0	-51.92	414.15	10.78	-41.14
CC([NH2+]C(C)(C)CNC(=O)C1=C(CC(=O)[O-])C2=CC=CC=C2N1)C1=CC=CC=C1	REAL300004458781	0	56	0.0	-82.02	430.07	9.89	-72.13
CC([NH2+]C(C)(C)CNC(=O)CN1C=C(C(=O)[O-])C2=CC=CC=C21)C1=CC=CC=C1	REAL300004458782	0	56	0.0	-98.32	435.95	11.31	-87.01
CC([NH2+]C(C)(C)CNC(=O)C1CC2(CC2C(=O)[O-])C1)C1=CC=CC=C1	REAL300004458783	0	53	0.0	-82.84	396.98	9.13	-73.71
CC([NH2+]C(C)(C)CNC(=O)[C@H]1C[C@@H](C(=O)[O-])C1)C1=CC=CC=C1	REAL300004458784	0	49	0.0	-75.13	370.37	8.18	-66.95
CC(C)[C@@]1(C(=O)[O-])C[C@@H]1C(=O)NCC(C)(C)[NH2+]C(C)C1=CC=CC=C1	REAL300004458785	0	55	0.0	-79.11	409.64	10.22	-68.89
CC1=CC=C(C(=O)[O-])C=C1C(=O)NCC(C)(C)[NH2+]C(C)C1=CC=CC=C1	REAL300004458786	0	52	0.0	-58.31	394.47	9.84	-48.47
CC([NH2+]C(C)(C)CNC(=O)C1CC(C)(C(=O)[O-])C1)C1=CC=CC=C1	REAL300004458787	0	52	0.0	-66.39	383.66	8.19	-58.20
CC([NH2+]C(C)(C)CNC(=O)C1=C(C(=O)[O-])SC=C1)C1=CC=CC=C1	REAL300004458788	0	46	0.0	-79.25	363.32	9.08	-70.17
CC([NH2+]C(C)(C)CNC(=O)C1=CC(C(=O)[O-])=NN1)C1=CC=CC=C1	REAL300004458789	0	46	0.0	-80.16	361.79	5.61	-74.55
CC1=C(C(=O)[O-])C=NC=C1C(=O)NCC(C)(C)[NH2+]C(C)C1=CC=CC=C1	REAL300004458790	0	51	0.0	-76.43	379.74	7.87	-68.56
CCCC(C(=O)[O-])C(=O)NCC(C)(C)[NH2+]C(C)C1=CC=CC=C1	REAL300004458791	0	51	0.0	-45.97	378.90	8.45	-37.52
CC1=CC(C(=O)[O-])=CC=C1C(=O)NCC(C)(C)[NH2+]C(C)C1=CC=CC=C1	REAL300004458792	0	52	0.0	-76.37	394.57	9.82	-66.55
CC([NH2+]C(C)(C)CNC(=O)C1=CC=C(C(=O)[O-])C=C1Cl)C1=CC=CC=C1	REAL300004458793	0	49	0.0	-75.90	386.92	9.64	-66.26
CC([NH2+]C(C)(C)CNC(=O)C1CC2(CC(C(=O)[O-])C2)C1)C1=CC=CC=C1	REAL300004458794	0	56	0.0	-78.55	415.23	9.71	-68.84
COC1=CC(C(=O)[O-])=NC(C(=O)NCC(C)(C)[NH2+]C(C)C2=CC=CC=C2)=C1	REAL300004458795	0	52	0.0	-56.30	402.29	6.72	-49.58
CC([NH2+]C(C)(C)CNC(=O)C1=CC=C(C(=O)[O-])N1C)C1=CC=CC=C1	REAL300004458796	0	50	0.0	-76.20	376.66	8.32	-67.88
CC([NH2+]C(C)(C)CNC(=O)C1(C(=O)[O-])CC=CC1)C1=CC=CC=C1	REAL300004458797	0	50	0.0	-57.53	370.96	8.32	-49.21
CC([NH2+]C(C)(C)CNC(=O)C1=CC=C(CCC(=O)[O-])C=C1)C1=CC=CC=C1	REAL300004458798	0	55	0.0	-76.05	417.78	10.33	-65.72
CC1=NNC(C(=O)NCC(C)(C)[NH2+]C(C)C2=CC=CC=C2)=C1C(=O)[O-]	REAL300004458799	0	49	0.0	-76.29	373.46	7.00	-69.29
CC([NH2+]C(C)(C)CNC(=O)CC1(CC(=O)[O-])CC1)C1=CC=CC=C1	REAL300004458800	0	52	0.0	-65.56	387.06	8.66	-56.90
CC([NH2+]C(C)(C)CNC(=O)C1CC2(C1)C(C(=O)[O-])C2(F)F)C1=CC=CC=C1	REAL300004458801	0	53	0.0	-80.11	403.79	9.94	-70.17
CC([NH2+]C(C)(C)CNC(=O)C1=CSC(C(=O)[O-])=N1)C1=CC=CC=C1	REAL300004458802	0	45	0.0	-53.75	367.59	6.33	-47.42
COC(C(=O)[O-])C(=O)NCC(C)(C)[NH2+]C(C)C1=CC=CC=C1	REAL300004458803	0	46	0.0	-57.62	353.82	6.86	-50.76
CC([NH2+]C(C)(C)CNC(=O)[C@@]1(C)C[C@H]1C(=O)[O-])C1=CC=CC=C1	REAL300004458804	0	49	0.0	-75.85	373.37	8.13	-67.72
CC1=C(C(=O)NCC(C)(C)[NH2+]C(C)C2=CC=CC=C2)C=C(C(=O)[O-])S1	REAL300004458805	0	49	0.0	-60.62	387.18	9.02	-51.60
CC1=C(C(=O)[O-])C=CC(F)=C1C(=O)NCC(C)(C)[NH2+]C(C)C1=CC=CC=C1	REAL300004458806	0	52	0.0	-64.28	402.55	9.46	-54.82
CC([NH2+]C(C)(C)CNC(=O)C1=CC2=C(C(=O)[O-])C=CC=C2S1)C1=CC=CC=C1	REAL300004458807	0	52	0.0	-83.14	413.10	10.46	-72.68
CC([NH2+]C(C)(C)CNC(=O)CCC1=CC=CN=C1C(=O)[O-])C1=CC=CC=C1	REAL300004458808	0	54	0.0	-68.94	409.18	8.58	-60.36
CC([NH2+]C(C)(C)CNC(=O)C12CC(C(=O)[O-])(C1)CO2)C1=CC=CC=C1	REAL300004458809	0	51	0.0	-66.25	384.59	6.41	-59.84
CC([NH2+]C(C)(C)CNC(=O)/C=C/C1=CC=C(C(=O)[O-])C=C1)C1=CC=CC=C1	REAL300004458810	0	53	0.0	-81.02	412.44	10.38	-70.64
CC([NH2+]C(C)(C)CNC(=O)C1(C(=O)[O-])CC1C)C1=CC=CC=C1	REAL300004458811	0	49	0.0	-50.11	363.33	7.84	-42.27
CC([NH2+]C(C)(C)CNC(=O)C1(C(=O)[O-])CC2(CCC2)C1)C1=CC=CC=C1	REAL300004458812	0	56	0.0	-48.77	405.41	9.55	-39.22
CC([NH2+]C(C)(C)CNC(=O)C1=C(C(=O)[O-])C=NN1C)C1=CC=CC=C1	REAL300004458813	0	49	0.0	-72.78	381.80	6.58	-66.20
CC([NH2+]C(C)(C)CNC(=O)C1=CC2=C(N1)C(C(=O)[O-])=CS2)C1=CC=CC=C1	REAL300004458814	0	50	0.0	-64.65	399.61	8.15	-56.50
CC([NH2+]C(C)(C)CNC(=O)C1=CC2=C(C=C(C(=O)[O-])S2)N1)C1=CC=CC=C1	REAL300004458815	0	50	0.0	-79.01	399.80	8.28	-70.73
CC([NH2+]C(C)(C)CNC(=O)C1=CC2=C(N1)C(C(=O)[O-])=CO2)C1=CC=CC=C1	REAL300004458816	0	50	0.0	-67.07	390.97	7.28	-59.79
CC1=C(C(=O)[O-])C=CC=C1C(=O)NCC(C)(C)[NH2+]C(C)C1=CC=CC=C1	REAL300004458817	0	52	0.0	-84.03	384.35	9.67	-74.36
CC([NH2+]C(C)(C)CNC(=O)C=CC1=CC=C(C(=O)[O-])N=C1)C1=CC=CC=C1	REAL300004458818	0	52	0.0	-81.90	408.22	8.60	-73.30
C=C1CCC1(C(=O)[O-])C(=O)NCC(C)(C)[NH2+]C(C)C1=CC=CC=C1	REAL300004458819	0	50	0.0	-54.94	375.58	8.13	-46.81
CC([NH2+]C(C)(C)CNC(=O)C1=CC(C(=O)[O-])=CS1)C1=CC=CC=C1	REAL300004458820	0	46	0.0	-79.98	371.14	8.20	-71.78
CC([NH2+]C(C)(C)CNC(=O)[C@@H]1[C@H]2CC[C@H](O2)[C@@H]1C(=O)[O-])C1=CC=CC=C1	REAL300004458821	0	54	0.0	-66.48	398.08	7.42	-59.06
CC([NH2+]C(C)(C)CNC(=O)C1=CC=CC2=C(C(=O)[O-])C=CC=C12)C1=CC=CC=C1	REAL300004458822	0	55	0.0	-84.96	414.41	11.21	-73.75
CC(C)[C@]1(C(=O)NCC(C)(C)[NH2+]C(C)C2=CC=CC=C2)C[C@H]1C(=O)[O-]	REAL300004458823	0	55	0.0	-44.96	402.64	9.13	-35.83
CC1=CC(C(=O)[O-])=CC=C1CC(=O)NCC(C)(C)[NH2+]C(C)C1=CC=CC=C1	REAL300004458824	0	55	0.0	-91.54	419.71	10.37	-81.17
CC([NH2+]C(C)(C)CNC(=O)CC1=CC(C(=O)[O-])=CS1)C1=CC=CC=C1	REAL300004458825	0	49	0.0	-83.76	394.14	9.00	-74.76
CC([NH2+]C(C)(C)CNC(=O)CC1=CC=C(C(=O)[O-])C(F)=C1)C1=CC=CC=C1	REAL300004458826	0	52	0.0	-92.31	407.14	9.90	-82.41
CC([NH2+]C(C)(C)CNC(=O)[C@H]1[C@@H](C(=O)[O-])C1(C)C)C1=CC=CC=C1	REAL300004458827	0	52	0.0	-67.89	380.65	8.31	-59.58
CC([NH2+]C(C)(C)CNC(=O)C12CCC(C(=O)[O-])(CC1)CC2)C1=CC=CC=C1	REAL300004458828	0	59	0.0	-78.67	417.76	9.65	-69.02
CC1=CC=CC(CN(CC2=CC=CC=N2)C(=O)C[N@@H+]2CCCC(C(=O)[O-])C2)=C1	REAL300004458893	0	55	0.0	-48.12	425.08	12.12	-36.00
CC1=CC=CC(CN(CC2=CC=CC=N2)C(=O)C[N@H+]2CCCC(C(=O)[O-])C2)=C1	REAL300004458893	1	55	0.0	-42.95	421.96	12.64	-30.31
CN(CC1CC[NH+](C)CC1)C(=O)C1=CC=CC(OCC(=O)[O-])=C1	REAL300004458927	0	47	0.0	-70.44	359.14	9.16	-61.28
CC(SC1=CC=CC=C1C(=O)N(C)CC1CC[NH+](C)CC1)C(=O)[O-]	REAL300004458928	0	50	0.0	-64.01	382.92	10.62	-53.39
CCOC1=CC(C(=O)N(C)CC2CC[NH+](C)CC2)=CC=C1OCC(=O)[O-]	REAL300004458929	0	54	0.0	-75.84	410.16	9.83	-66.01
CN(CC1CC[NH+](C)CC1)C(=O)CCC1=CC=C(C(=O)[O-])C=C1	REAL300004458930	0	49	0.0	-75.06	375.68	10.78	-64.28
CN(CC1CC[NH+](C)CC1)C(=O)C=CC1=CC=C(C(=O)[O-])C=C1	REAL300004458931	0	47	0.0	-74.13	363.30	10.47	-63.66
CN(CC1CC[NH+](C)CC1)C(=O)CNS(=O)(=O)C1=CC=C(C(=O)[O-])C=C1	REAL300004458932	0	51	0.0	-71.06	408.34	5.63	-65.43
CN(CC1CC[NH+](C)CC1)C(=O)C1=CC(C(=O)[O-])=CC([N+](=O)[O-])=C1	REAL300004458933	0	45	0.0	-63.34	356.25	9.55	-53.79
CN(CC1CC[NH+](C)CC1)C(=O)C1=CC(C(=O)[O-])=CC([N+](=O)[O-])=C1	REAL300004458934	0	45	0.0	-63.34	356.25	9.55	-53.79
CC1=C(C(=O)[O-])C=NN1C1=CC=C(C(=O)N(C)CC2CC[NH+](C)CC2)C=C1	REAL300004458935	0	53	0.0	-74.50	403.07	10.43	-64.07
CN(CC1CC[NH+](C)CC1)C(=O)C1=CC(C(=O)[O-])=NN1C1=CC=CC=C1	REAL300004458936	0	50	0.0	-76.52	382.11	10.01	-66.51
CN(CC1CC[NH+](C)CC1)C(=O)CCC1=CC=CC=C1C(=O)[O-]	REAL300004458937	0	49	0.0	-72.66	367.14	10.50	-62.16
CC1=CC(C(=O)N(C)CC2CC[NH+](C)CC2)=CC(C)=C1OCC(=O)[O-]	REAL300004458938	0	53	0.0	-72.20	403.18	10.69	-61.51
CN(CC1CC[NH+](C)CC1)C(=O)CC1=CC=CC(C(=O)[O-])=C1	REAL300004458939	0	46	0.0	-79.93	354.67	9.97	-69.96
CN(CC1CC[NH+](C)CC1)C(=O)C1=CC=C(C(=O)[O-])C=C1F	REAL300004458940	0	43	0.0	-70.51	333.55	8.98	-61.53
CN(CC1CC[NH+](C)CC1)C(=O)CC1=CC=C(C(=O)[O-])C=C1	REAL300004458941	0	46	0.0	-77.28	354.27	9.97	-67.31
CC1=NC(C(=O)N(C)CC2CC[NH+](C)CC2)=CC=C1C(=O)[O-]	REAL300004458942	0	45	0.0	-63.89	340.22	8.65	-55.24
CN(CC1CC[NH+](C)CC1)C(=O)C1=CC(Br)=CC(C(=O)[O-])=C1	REAL300004458943	0	43	0.0	-64.33	349.37	9.49	-54.84
CN(CC1CC[NH+](C)CC1)C(=O)C1=CC=CC(CC(=O)[O-])=C1	REAL300004458944	0	46	0.0	-75.83	348.14	9.66	-66.17
CN(CC1CC[NH+](C)CC1)C(=O)C1=CC=CC=C1C1=CC=CC=C1C(=O)[O-]	REAL300004458945	0	53	0.0	-66.92	393.37	12.05	-54.87
CC1=COC(CC(=O)[O-])=C1C(=O)N(C)CC1CC[NH+](C)CC1	REAL300004458946	0	46	0.0	-64.47	357.98	8.76	-55.71
CN(CC1CC[NH+](C)CC1)C(=O)CC1CCC(C(=O)[O-])CC1	REAL300004458947	0	52	0.0	-72.53	374.40	10.22	-62.31
CN(CC1CC[NH+](C)CC1)C(=O)C12CCC(C(=O)[O-])(CC1)C2	REAL300004458948	0	50	0.0	-82.75	355.45	9.35	-73.40
CN(CC1CC[NH+](C)CC1)C(=O)C12CCC(C(=O)[O-])(CC1)CC2	REAL300004458949	0	53	0.0	-72.38	363.62	9.66	-62.72
CN(CC1CC[NH+](C)CC1)C(=O)C1=CC=NC2=C(C(=O)[O-])C=NN21	REAL300004458950	0	45	0.0	-88.99	357.92	7.97	-81.02
CN(CC1CC[NH+](C)CC1)C(=O)C1=C(CC(=O)[O-])C2=CC=CC=C2N1	REAL300004458951	0	50	0.0	-77.72	385.67	9.57	-68.15
CN(CC1CC[NH+](C)CC1)C(=O)CC1CCCC2=CC=C(C(=O)[O-])C=C21	REAL300004458952	0	56	0.0	-71.23	408.75	12.21	-59.02
CN(CC1CC[NH+](C)CC1)C(=O)C1=CC=C(C=CC(=O)[O-])O1	REAL300004458953	0	44	0.0	-67.25	346.76	8.95	-58.30
CN(CC1CC[NH+](C)CC1)C(=O)C1(C(=O)[O-])CC2(CCC2)C1	REAL300004458954	0	50	0.0	-64.47	353.92	9.56	-54.91
CN(CC1CC[NH+](C)CC1)C(=O)C1=CC=C(OCC(=O)[O-])C=C1	REAL300004458955	0	47	0.0	-70.52	358.36	9.22	-61.30
CN(CC1CC[NH+](C)CC1)C(=O)C1CC(C(=O)[O-])=NN1C1=CC=CC=C1	REAL300004458956	0	52	0.0	-71.27	396.16	9.74	-61.53
CN(CC1CC[NH+](C)CC1)C(=O)C1=CC=C(CC(=O)[O-])C=C1	REAL300004458957	0	46	0.0	-68.21	349.51	9.71	-58.50
CN(CC1CC[NH+](C)CC1)C(=O)C1=CC=C(C=CC(=O)[O-])C=C1	REAL300004458958	0	47	0.0	-74.46	359.46	10.22	-64.24
CN(CC1CC[NH+](C)CC1)C(=O)C=CC1=CC(C(=O)[O-])=CO1	REAL300004458959	0	44	0.0	-70.24	347.81	8.71	-61.53
CN(CC1CC[NH+](C)CC1)C(=O)C1=CC=CC=C1CCC(=O)[O-]	REAL300004458960	0	49	0.0	-62.06	361.62	10.27	-51.79
CN(CC1CC[NH+](C)CC1)C(=O)COCC1=C(C(=O)[O-])N=CO1	REAL300004458961	0	46	0.0	-80.86	362.38	4.98	-75.88
CN(CC1CC[NH+](C)CC1)C(=O)C=CC1=CC=C(C(=O)[O-])O1	REAL300004458962	0	44	0.0	-69.21	349.39	9.08	-60.13
CC1=CC=C(C(=O)N(C)CC2CC[NH+](C)CC2)C=C1C(=O)[O-]	REAL300004458963	0	46	0.0	-72.55	342.31	9.45	-63.10
CC1=NC=C(C(=O)[O-])C=C1C(=O)N(C)CC1CC[NH+](C)CC1	REAL300004458964	0	45	0.0	-68.30	342.28	7.78	-60.52
CN(CC1CC[NH+](C)CC1)C(=O)CCCN1C=CC(C(=O)[O-])=N1	REAL300004458965	0	49	0.0	-82.58	379.29	8.83	-73.75
CN(CC1CC[NH+](C)CC1)C(=O)[C@H]1CC[C@@H](CCC(=O)[O-])O1	REAL300004458966	0	50	0.0	-75.37	370.39	9.02	-66.35
CN(CC1CC[NH+](C)CC1)C(=O)CC[C@@H]1C[C@H](C(=O)[O-])CO1	REAL300004458967	0	50	0.0	-66.19	372.26	8.10	-58.09
CN(CC1CC[NH+](C)CC1)C(=O)[C@@H]1C2C=CC(CC2)[C@@H]1C(=O)[O-]	REAL300004458968	0	51	0.0	-51.35	352.51	10.60	-40.75
CN(CC1CC[NH+](C)CC1)C(=O)C1(C(=O)[O-])CC1C1=CC=CC=C1	REAL300004458970	0	50	0.0	-59.47	376.44	10.83	-48.64
CN(CC1CC[NH+](C)CC1)C(=O)C1=C(CC(=O)[O-])C2=CC=CC=C2N1	REAL300004458971	0	50	0.0	-77.72	385.67	9.57	-68.15
CN(CC1CC[NH+](C)CC1)C(=O)CN1C=C(C(=O)[O-])C2=CC=CC=C21	REAL300004458972	0	50	0.0	-96.11	388.01	11.39	-84.72
CC1=CC=C(C(=O)[O-])C=C1C(=O)N(C)CC1CC[NH+](C)CC1	REAL300004458973	0	46	0.0	-64.43	345.65	9.56	-54.87
CC1=C(C(=O)[O-])C=NC=C1C(=O)N(C)CC1CC[NH+](C)CC1	REAL300004458974	0	45	0.0	-65.86	334.25	7.56	-58.30
CC1=CC(C(=O)[O-])=CC=C1C(=O)N(C)CC1CC[NH+](C)CC1	REAL300004458975	0	46	0.0	-71.63	343.07	9.38	-62.25
CN(CC1CC[NH+](C)CC1)C(=O)C1=CC=C(C(=O)[O-])C=C1Cl	REAL300004458976	0	43	0.0	-69.61	342.26	9.39	-60.22
CN(CC1CC[NH+](C)CC1)C(=O)C1CC2(CC(C(=O)[O-])C2)C1	REAL300004458977	0	50	0.0	-69.45	368.88	10.08	-59.37
COC1=CC(C(=O)[O-])=NC(C(=O)N(C)CC2CC[NH+](C)CC2)=C1	REAL300004458978	0	46	0.0	-61.20	354.03	7.46	-53.74
CN(CC1CC[NH+](C)CC1)C(=O)C1=CC=C(CCC(=O)[O-])C=C1	REAL300004458979	0	49	0.0	-69.62	370.90	10.51	-59.11
CN(CC1CC[NH+](C)CC1)C(=O)C1CC2(C1)C(C(=O)[O-])C2(F)F	REAL300004458980	0	47	0.0	-66.30	361.85	9.71	-56.59
CC1=C(C(=O)N(C)CC2CC[NH+](C)CC2)C=C(C(=O)[O-])S1	REAL300004458981	0	43	0.0	-68.94	339.39	8.76	-60.18
CN(CC1CC[NH+](C)CC1)C(=O)C1=CC2=C(SC(C(=O)[O-])=C2)S1	REAL300004458982	0	43	0.0	-74.99	354.09	9.35	-65.64
COC1=CC(C(=O)[O-])=C(Cl)C(C(=O)N(C)CC2CC[NH+](C)CC2)=C1	REAL300004458983	0	47	0.0	-65.80	367.99	8.55	-57.25
CC1=C(C(=O)[O-])C=CC(F)=C1C(=O)N(C)CC1CC[NH+](C)CC1	REAL300004458984	0	46	0.0	-67.51	357.61	9.65	-57.86
CN(CC1CC[NH+](C)CC1)C(=O)C1=CC2=C(C(=O)[O-])C=CC=C2S1	REAL300004458985	0	46	0.0	-78.47	359.81	10.06	-68.41
CN(CC1CC[NH+](C)CC1)C(=O)CCC1=CC=CN=C1C(=O)[O-]	REAL300004458986	0	48	0.0	-65.97	363.22	8.75	-57.22
CN(CC1CC[NH+](C)CC1)C(=O)/C=C/C1=CC=C(C(=O)[O-])C=C1	REAL300004458987	0	47	0.0	-74.06	363.29	10.47	-63.59
CN(CC1CC[NH+](C)CC1)C(=O)C1(C(=O)[O-])CC2(CCC2)C1	REAL300004458988	0	50	0.0	-64.47	353.92	9.56	-54.91
CN(CC1CC[NH+](C)CC1)C(=O)C1=CC2=C(N1)C(C(=O)[O-])=CS2	REAL300004458989	0	44	0.0	-65.67	349.90	8.57	-57.10
CN(CC1CC[NH+](C)CC1)C(=O)C1=CC2=C(C=C(C(=O)[O-])S2)N1	REAL300004458990	0	44	0.0	-72.78	350.54	8.68	-64.10
CN(CC1CC[NH+](C)CC1)C(=O)C1=CC2=C(N1)C(C(=O)[O-])=CO2	REAL300004458991	0	44	0.0	-67.48	341.66	7.70	-59.78
CC1=C(C(=O)[O-])C=CC=C1C(=O)N(C)CC1CC[NH+](C)CC1	REAL300004458992	0	46	0.0	-70.25	337.46	9.30	-60.95
CN(CC1CC[NH+](C)CC1)C(=O)C=CC1=CC=C(C(=O)[O-])N=C1	REAL300004458993	0	46	0.0	-75.93	359.08	8.69	-67.24
CN(CC1CC[NH+](C)CC1)C(=O)[C@@H]1[C@H]2CC[C@H](O2)[C@@H]1C(=O)[O-]	REAL300004458994	0	48	0.0	-51.66	340.63	7.96	-43.70
CN(CC1CC[NH+](C)CC1)C(=O)C1=CC=CC2=C(C(=O)[O-])C=CC=C12	REAL300004458995	0	49	0.0	-74.76	365.19	10.90	-63.86
CC1=CC(C(=O)[O-])=CC=C1CC(=O)N(C)CC1CC[NH+](C)CC1	REAL300004458996	0	49	0.0	-78.15	370.96	10.43	-67.72
CN(CC1CC[NH+](C)CC1)C(=O)CC1=CC(C(=O)[O-])=CS1	REAL300004458997	0	43	0.0	-77.98	345.83	9.11	-68.87
CN(CC1CC[NH+](C)CC1)C(=O)CC1=CC=C(C(=O)[O-])C(F)=C1	REAL300004458998	0	46	0.0	-80.58	358.82	10.00	-70.58
CN(CC1CC[NH+](C)CC1)C(=O)C1=C2CCCCC2=C(C(=O)[O-])S1	REAL300004458999	0	50	0.0	-71.41	373.58	10.32	-61.09
CN(CC1CC[NH+](C)CC1)C(=O)C12CCC(C(=O)[O-])(CC1)CC2	REAL300004459000	0	53	0.0	-72.38	363.62	9.66	-62.72
O=C([O-])C1CCC[N@@H+](CC(=O)NC(CO)CC2=CNC3=CC=CC=C23)C1	REAL300004459082	0	51	0.0	-47.08	395.07	6.02	-41.06
O=C([O-])C1CCC[N@H+](CC(=O)NC(CO)CC2=CNC3=CC=CC=C23)C1	REAL300004459082	1	51	0.0	-48.34	389.63	6.05	-42.29
CC1=CC=CC=C1CN(CC1=CC=CC=N1)C(=O)C[N@@H+]1CCCC(C(=O)[O-])C1	REAL300004459198	0	55	0.0	-45.47	415.09	12.49	-32.98
CC1=CC=CC=C1CN(CC1=CC=CC=N1)C(=O)C[N@H+]1CCCC(C(=O)[O-])C1	REAL300004459198	1	55	0.0	-46.21	424.18	13.02	-33.19
O=C([O-])C1=CC=C(C(=O)NCCCC[NH+]2CCN(C3=NC=CC=N3)CC2)C=C1	REAL300004459232	0	53	0.0	-82.05	420.48	9.43	-72.62
O=C([O-])C1=CC=CC(C(=O)NCCCC[NH+]2CCN(C3=NC=CC=N3)CC2)=C1	REAL300004459233	0	53	0.0	-91.97	420.49	9.43	-82.54
O=C([O-])C1=CC=C(C(=O)NCCCC[NH+]2CCN(C3=NC=CC=N3)CC2)S1	REAL300004459234	0	50	0.0	-75.40	414.78	8.59	-66.81
O=C([O-])C1=CC=CC(C(=O)NCCCC[NH+]2CCN(C3=NC=CC=N3)CC2)=N1	REAL300004459235	0	52	0.0	-70.94	418.61	7.70	-63.24
O=C([O-])C1=CC(C(=O)NCCCC[NH+]2CCN(C3=NC=CC=N3)CC2)=CC=N1	REAL300004459236	0	52	0.0	-94.11	416.58	7.66	-86.45
O=C([O-])C1=CC=C(C(=O)NCCCC[NH+]2CCN(C3=NC=CC=N3)CC2)O1	REAL300004459237	0	50	0.0	-71.20	406.92	7.83	-63.37
O=C([O-])C1=CC(CC(=O)NCCCC[NH+]2CCN(C3=NC=CC=N3)CC2)=CC=C1	REAL300004459238	0	56	0.0	-90.40	445.16	10.09	-80.31
O=C([O-])C1(C(=O)NCCCC[NH+]2CCN(C3=NC=CC=N3)CC2)CC1	REAL300004459239	0	50	0.0	-63.85	391.64	8.08	-55.77
O=C([O-])C1(C(=O)NCCCC[NH+]2CCN(C3=NC=CC=N3)CC2)CC1	REAL300004459240	0	50	0.0	-63.85	391.64	8.08	-55.77
O=C([O-])C1CCCC(C(=O)NCCCC[NH+]2CCN(C3=NC=CC=N3)CC2)C1	REAL300004459241	0	59	0.0	-90.48	440.08	9.51	-80.97
O=C([O-])C1=CC=C(C(=O)NCCCC[NH+]2CCN(C3=NC=CC=N3)CC2)C=N1	REAL300004459242	0	52	0.0	-81.96	416.36	7.65	-74.31
O=C([O-])C1=CC=C(C(=O)NCCCC[NH+]2CCN(C3=NC=CC=N3)CC2)N=C1	REAL300004459243	0	52	0.0	-72.91	417.89	7.70	-65.21
CC(C)(CC(=O)[O-])CC(=O)NCCCC[NH+]1CCN(C2=NC=CC=N2)CC1	REAL300004459244	0	58	0.0	-80.53	429.65	8.85	-71.68
O=C([O-])C1=CN=C(C(=O)NCCCC[NH+]2CCN(C3=NC=CC=N3)CC2)C=N1	REAL300004459245	0	51	0.0	-75.33	413.48	5.82	-69.51
O=C([O-])[C@H]1CC[C@H](C(=O)NCCCC[NH+]2CCN(C3=NC=CC=N3)CC2)CC1	REAL300004459246	0	59	0.0	-80.73	445.29	9.64	-71.09
O=C([O-])C1CCC(C(=O)NCCCC[NH+]2CCN(C3=NC=CC=N3)CC2)CC1	REAL300004459247	0	59	0.0	-85.66	440.07	9.52	-76.14
O=C([O-])C1=CC=C(CC(=O)NCCCC[NH+]2CCN(C3=NC=CC=N3)CC2)C=C1	REAL300004459248	0	56	0.0	-92.08	445.15	10.10	-81.98
O=C([O-])C1=CN(CC(=O)NCCCC[NH+]2CCN(C3=NC=CC=N3)CC2)N=N1	REAL300004459249	0	52	0.0	-94.09	422.31	6.09	-88.00
CC1=NC(C(=O)NCCCC[NH+]2CCN(C3=NC=CC=N3)CC2)=CC=C1C(=O)[O-]	REAL300004459250	0	55	0.0	-72.90	434.16	8.21	-64.69
O=C([O-])C1=CC=C(C(=O)NCCCC[NH+]2CCN(C3=NC=CC=N3)CC2)C=C1	REAL300004459251	0	53	0.0	-82.05	420.48	9.43	-72.62
O=C([O-])[C@@H]1CC[C@H](C(=O)NCCCC[NH+]2CCN(C3=NC=CC=N3)CC2)C1	REAL300004459252	0	56	0.0	-86.81	427.73	8.96	-77.85
O=C([O-])CC1=CC=CC(C(=O)NCCCC[NH+]2CCN(C3=NC=CC=N3)CC2)=C1	REAL300004459253	0	56	0.0	-85.92	442.67	10.19	-75.73
O=C([O-])CC1=C(C(=O)NCCCC[NH+]2CCN(C3=NC=CC=N3)CC2)C=CO1	REAL300004459254	0	53	0.0	-85.33	422.94	8.34	-76.99
O=C([O-])C1=CC=NC(C(=O)NCCCC[NH+]2CCN(C3=NC=CC=N3)CC2)=C1	REAL300004459255	0	52	0.0	-80.60	418.09	7.72	-72.88
O=C([O-])C12CC(C(=O)NCCCC[NH+]3CCN(C4=NC=CC=N4)CC3)(C1)C2	REAL300004459256	0	54	0.0	-80.02	423.73	9.01	-71.01
O=C([O-])C1(C(=O)NCCCC[NH+]2CCN(C3=NC=CC=N3)CC2)CCC1	REAL300004459257	0	53	0.0	-66.32	407.29	8.41	-57.91
CC(C)(C(=O)[O-])C(=O)NCCCC[NH+]1CCN(C2=NC=CC=N2)CC1	REAL300004459258	0	52	0.0	-85.49	400.24	8.69	-76.80
CC(C)(CC(=O)[O-])CC(=O)NCCCC[NH+]1CCN(C2=NC=CC=N2)CC1	REAL300004459259	0	58	0.0	-80.53	429.65	8.85	-71.68
O=C([O-])CCCC(=O)NCCCC[NH+]1CCN(C2=NC=CC=N2)CC1	REAL300004459260	0	52	0.0	-84.16	407.29	8.03	-76.13
CC(CC(=O)[O-])CC(=O)NCCCC[NH+]1CCN(C2=NC=CC=N2)CC1	REAL300004459261	0	55	0.0	-82.86	419.89	8.47	-74.39
O=C([O-])C1=CC(C(=O)NCCCC[NH+]2CCN(C3=NC=CC=N3)CC2)=NO1	REAL300004459262	0	49	0.0	-71.33	401.36	7.00	-64.33
O=C([O-])C1(C(=O)NCCCC[NH+]2CCN(C3=NC=CC=N3)CC2)CCCC1	REAL300004459263	0	56	0.0	-68.33	422.29	9.04	-59.29
CC1=C(C(=O)NCCCC[NH+]2CCN(C3=NC=CC=N3)CC2)C=C(C(=O)[O-])O1	REAL300004459264	0	53	0.0	-75.38	423.62	8.56	-66.82
CC1=C(C(=O)[O-])OC(C(=O)NCCCC[NH+]2CCN(C3=NC=CC=N3)CC2)=C1	REAL300004459265	0	53	0.0	-71.63	424.84	8.40	-63.23
O=C([O-])C1=CN(CC(=O)NCCCC[NH+]2CCN(C3=NC=CC=N3)CC2)N=C1	REAL300004459266	0	53	0.0	-90.33	427.24	7.56	-82.77
O=C([O-])C=CC1=CC=C(C(=O)NCCCC[NH+]2CCN(C3=NC=CC=N3)CC2)O1	REAL300004459267	0	54	0.0	-74.46	440.04	9.01	-65.45
O=C([O-])CSCCC(=O)NCCCC[NH+]1CCN(C2=NC=CC=N2)CC1	REAL300004459268	0	53	0.0	-79.45	430.32	8.61	-70.84
O=C([O-])C1=CC=C(C(=O)NCCCC[NH+]2CCN(C3=NC=CC=N3)CC2)N=C1	REAL300004459269	0	52	0.0	-72.91	417.89	7.70	-65.21
O=C([O-])COCC(=O)NCCCC[NH+]1CCN(C2=NC=CC=N2)CC1	REAL300004459270	0	50	0.0	-86.55	399.42	7.28	-79.27
CN1N=C(C(=O)[O-])C=C1C(=O)NCCCC[NH+]1CCN(C2=NC=CC=N2)CC1	REAL300004459271	0	53	0.0	-80.43	422.93	7.09	-73.34
C[C@@H]1C[C@H](C(=O)NCCCC[NH+]2CCN(C3=NC=CC=N3)CC2)O[C@H]1C(=O)[O-]	REAL300004459272	0	57	0.0	-88.30	442.83	8.93	-79.37
CC(C)(CCC(=O)[O-])C(=O)NCCCC[NH+]1CCN(C2=NC=CC=N2)CC1	REAL300004459273	0	58	0.0	-86.30	438.45	8.98	-77.32
O=C([O-])CC1=CC=C(C(=O)NCCCC[NH+]2CCN(C3=NC=CC=N3)CC2)C=C1	REAL300004459274	0	56	0.0	-79.52	442.67	10.19	-69.33
O=C([O-])C1=COC(C=CC(=O)NCCCC[NH+]2CCN(C3=NC=CC=N3)CC2)=C1	REAL300004459275	0	54	0.0	-82.38	439.56	8.86	-73.52
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O=C([O-])[C@@H]1CC[C@@H]1C(=O)NCCCC[NH+]1CCN(C2=NC=CC=N2)CC1	REAL300004459282	0	53	0.0	-74.03	407.84	8.27	-65.76
O=C([O-])[C@@H]1CC[C@@H]1C(=O)NCCCC[NH+]1CCN(C2=NC=CC=N2)CC1	REAL300004459283	0	53	0.0	-74.03	407.84	8.27	-65.76
O=C([O-])[C@@H]1C[C@@H]1C(=O)NCCCC[NH+]1CCN(C2=NC=CC=N2)CC1	REAL300004459284	0	50	0.0	-74.38	395.29	7.86	-66.52
CC1=C(C(=O)NCCCC[NH+]2CCN(C3=NC=CC=N3)CC2)OC(C(=O)[O-])=C1	REAL300004459285	0	53	0.0	-71.52	424.72	8.50	-63.02
CCC(C(=O)[O-])C(=O)NCCCC[NH+]1CCN(C2=NC=CC=N2)CC1	REAL300004459286	0	52	0.0	-65.30	400.10	7.95	-57.35
CC(C)C(C(=O)[O-])C(=O)NCCCC[NH+]1CCN(C2=NC=CC=N2)CC1	REAL300004459287	0	55	0.0	-68.06	421.35	8.43	-59.63
O=C([O-])[C@@H]1CCCC[C@@H]1C(=O)NCCCC[NH+]1CCN(C2=NC=CC=N2)CC1	REAL300004459288	0	59	0.0	-84.00	433.87	10.20	-73.80
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O=C([O-])C1CC12CC(C(=O)NCCCC[NH+]1CCN(C3=NC=CC=N3)CC1)C2	REAL300004459290	0	57	0.0	-87.40	442.84	9.76	-77.64
O=C([O-])[C@H]1C[C@@H](C(=O)NCCCC[NH+]2CCN(C3=NC=CC=N3)CC2)C1	REAL300004459291	0	53	0.0	-84.13	412.25	8.42	-75.71
CC(C)[C@@]1(C(=O)[O-])C[C@@H]1C(=O)NCCCC[NH+]1CCN(C2=NC=CC=N2)CC1	REAL300004459292	0	59	0.0	-88.62	451.74	10.16	-78.46
CC1=CC=C(C(=O)[O-])C=C1C(=O)NCCCC[NH+]1CCN(C2=NC=CC=N2)CC1	REAL300004459293	0	56	0.0	-71.74	436.51	10.11	-61.63
CC1(C(=O)[O-])CC(C(=O)NCCCC[NH+]2CCN(C3=NC=CC=N3)CC2)C1	REAL300004459294	0	56	0.0	-74.88	429.66	8.83	-66.05
O=C([O-])C1=C(C(=O)NCCCC[NH+]2CCN(C3=NC=CC=N3)CC2)C=CS1	REAL300004459295	0	50	0.0	-89.79	407.56	9.39	-80.40
O=C([O-])C1=NNC(C(=O)NCCCC[NH+]2CCN(C3=NC=CC=N3)CC2)=C1	REAL300004459296	0	50	0.0	-86.40	404.36	5.84	-80.56
CC1=C(C(=O)[O-])C=NC=C1C(=O)NCCCC[NH+]1CCN(C2=NC=CC=N2)CC1	REAL300004459297	0	55	0.0	-81.76	426.15	8.20	-73.56
CCCC(C(=O)[O-])C(=O)NCCCC[NH+]1CCN(C2=NC=CC=N2)CC1	REAL300004459298	0	55	0.0	-65.56	421.60	8.71	-56.85
CC1=CC(C(=O)[O-])=CC=C1C(=O)NCCCC[NH+]1CCN(C2=NC=CC=N2)CC1	REAL300004459299	0	56	0.0	-81.93	436.50	10.11	-71.82
CN1C(C(=O)[O-])=CC=C1C(=O)NCCCC[NH+]1CCN(C2=NC=CC=N2)CC1	REAL300004459300	0	54	0.0	-82.44	423.11	8.64	-73.80
O=C([O-])C1(C(=O)NCCCC[NH+]2CCN(C3=NC=CC=N3)CC2)CC=CC1	REAL300004459301	0	54	0.0	-68.06	416.95	8.96	-59.10
CC1=NNC(C(=O)NCCCC[NH+]2CCN(C3=NC=CC=N3)CC2)=C1C(=O)[O-]	REAL300004459302	0	53	0.0	-85.68	416.05	7.23	-78.45
O=C([O-])CC1(CC(=O)NCCCC[NH+]2CCN(C3=NC=CC=N3)CC2)CC1	REAL300004459303	0	56	0.0	-75.44	432.04	9.16	-66.28
O=C([O-])C1=NC(C(=O)NCCCC[NH+]2CCN(C3=NC=CC=N3)CC2)=CS1	REAL300004459304	0	49	0.0	-68.50	410.16	6.58	-61.92
COC(C(=O)[O-])C(=O)NCCCC[NH+]1CCN(C2=NC=CC=N2)CC1	REAL300004459305	0	50	0.0	-70.11	396.53	7.14	-62.97
C[C@]1(C(=O)NCCCC[NH+]2CCN(C3=NC=CC=N3)CC2)C[C@H]1C(=O)[O-]	REAL300004459306	0	53	0.0	-89.37	409.06	9.46	-79.91
O=C([O-])C12CC(C(=O)NCCCC[NH+]3CCN(C4=NC=CC=N4)CC3)(C1)OC2	REAL300004459307	0	55	0.0	-76.28	430.80	6.99	-69.29
CC(C(=O)[O-])C(=O)NCCCC[NH+]1CCN(C2=NC=CC=N2)CC1	REAL300004459308	0	49	0.0	-83.34	381.50	8.07	-75.27
CC1CC1(C(=O)[O-])C(=O)NCCCC[NH+]1CCN(C2=NC=CC=N2)CC1	REAL300004459309	0	53	0.0	-63.80	409.61	8.51	-55.29
CN1N=CC(C(=O)[O-])=C1C(=O)NCCCC[NH+]1CCN(C2=NC=CC=N2)CC1	REAL300004459310	0	53	0.0	-80.51	426.46	6.85	-73.66
CC1=C(C(=O)[O-])C=CC=C1C(=O)NCCCC[NH+]1CCN(C2=NC=CC=N2)CC1	REAL300004459311	0	56	0.0	-88.70	430.64	9.98	-78.72
C=C1CCC1(C(=O)[O-])C(=O)NCCCC[NH+]1CCN(C2=NC=CC=N2)CC1	REAL300004459312	0	54	0.0	-67.33	421.87	8.81	-58.52
O=C([O-])C1=CSC(C(=O)NCCCC[NH+]2CCN(C3=NC=CC=N3)CC2)=C1	REAL300004459313	0	50	0.0	-86.93	413.71	8.43	-78.50
CC(C)[C@]1(C(=O)NCCCC[NH+]2CCN(C3=NC=CC=N3)CC2)C[C@H]1C(=O)[O-]	REAL300004459314	0	59	0.0	-66.45	446.82	9.69	-56.76
CC1(C)[C@H](C(=O)[O-])[C@@H]1C(=O)NCCCC[NH+]1CCN(C2=NC=CC=N2)CC1	REAL300004459315	0	56	0.0	-78.38	427.79	9.02	-69.36
C[N@@H+]1CCN(C(=O)C2=CC=C(C(=O)[O-])C=C2)C2=CC=CC=C2C1	REAL300004459316	1	41	0.0	-74.86	323.17	9.98	-64.88
C[N@H+]1CCN(C(=O)C2=CC=C(C(=O)[O-])C=C2)C2=CC=CC=C2C1	REAL300004459316	1	41	0.0	-74.81	323.25	9.99	-64.82
C[N@@H+]1CCN(C(=O)C2=CC=CC(OCC(=O)[O-])=C2)C2=CC=CC=C2C1	REAL300004459317	1	45	0.0	-64.02	354.43	10.27	-53.75
C[N@H+]1CCN(C(=O)C2=CC=CC(OCC(=O)[O-])=C2)C2=CC=CC=C2C1	REAL300004459317	1	45	0.0	-81.66	353.90	10.24	-71.42
C[N@@H+]1CCN(C(=O)C2=CC=CC(C(=O)[O-])=C2)C2=CC=CC=C2C1	REAL300004459318	1	41	0.0	-83.48	323.33	9.98	-73.50
C[N@H+]1CCN(C(=O)C2=CC=CC(C(=O)[O-])=C2)C2=CC=CC=C2C1	REAL300004459318	1	41	0.0	-84.57	322.90	9.95	-74.62
C[N@@H+]1CCN(C(=O)C2=CC=CC(C(=O)[O-])=N2)C2=CC=CC=C2C1	REAL300004459320	1	40	0.0	-58.51	310.32	9.14	-49.37
C[N@H+]1CCN(C(=O)C2=CC=CC(C(=O)[O-])=N2)C2=CC=CC=C2C1	REAL300004459320	1	40	0.0	-58.48	310.62	9.11	-49.37
CCOC1=CC(C(=O)N2CC[N@H+](C)CC3=CC=CC=C32)=CC=C1OCC(=O)[O-]	REAL300004459321	1	52	0.0	-79.56	404.94	10.91	-68.65
CCOC1=CC(C(=O)N2CC[N@@H+](C)CC3=CC=CC=C32)=CC=C1OCC(=O)[O-]	REAL300004459321	1	52	0.0	-79.49	405.40	10.94	-68.55
C[N@@H+]1CCN(C(=O)CCC2=CC=C(C(=O)[O-])C=C2)C2=CC=CC=C2C1	REAL300004459322	1	47	0.0	-78.18	371.55	11.98	-66.20
C[N@H+]1CCN(C(=O)CCC2=CC=C(C(=O)[O-])C=C2)C2=CC=CC=C2C1	REAL300004459322	1	47	0.0	-78.08	371.66	11.99	-66.09
C[N@@H+]1CCN(C(=O)C2=CC=NC(C(=O)[O-])=C2)C2=CC=CC=C2C1	REAL300004459323	1	40	0.0	-85.61	319.34	8.23	-77.38
C[N@H+]1CCN(C(=O)C2=CC=NC(C(=O)[O-])=C2)C2=CC=CC=C2C1	REAL300004459323	1	40	0.0	-64.32	318.43	8.20	-56.12
C[N@@H+]1CCN(C(=O)C=CC2=CC=C(C(=O)[O-])C=C2)C2=CC=CC=C2C1	REAL300004459324	1	45	0.0	-76.49	360.19	11.69	-64.80
C[N@H+]1CCN(C(=O)C=CC2=CC=C(C(=O)[O-])C=C2)C2=CC=CC=C2C1	REAL300004459324	1	45	0.0	-76.55	360.13	11.69	-64.86
C[N@@H+]1CCN(C(=O)C2=CC(C(=O)[O-])=CC([N+](=O)[O-])=C2)C2=CC=CC=C2C1	REAL300004459325	1	43	0.0	-75.69	351.33	10.63	-65.06
C[N@H+]1CCN(C(=O)C2=CC(C(=O)[O-])=CC([N+](=O)[O-])=C2)C2=CC=CC=C2C1	REAL300004459325	1	43	0.0	-60.43	351.33	10.64	-49.79
C[N@@H+]1CCN(C(=O)C2=CC(C(=O)[O-])=CC([N+](=O)[O-])=C2)C2=CC=CC=C2C1	REAL300004459326	1	43	0.0	-75.69	351.33	10.63	-65.06
C[N@H+]1CCN(C(=O)C2=CC(C(=O)[O-])=CC([N+](=O)[O-])=C2)C2=CC=CC=C2C1	REAL300004459326	1	43	0.0	-60.43	351.33	10.64	-49.79
CC1=C(C(=O)[O-])C=NN1C1=CC=C(C(=O)N2CC[N@@H+](C)CC3=CC=CC=C32)C=C1	REAL300004459327	1	51	0.0	-78.76	398.12	11.53	-67.23
CC1=C(C(=O)[O-])C=NN1C1=CC=C(C(=O)N2CC[N@H+](C)CC3=CC=CC=C32)C=C1	REAL300004459327	1	51	0.0	-78.91	399.39	11.57	-67.34
C[N@@H+]1CCN(C(=O)CCC2=CC=CC=C2C(=O)[O-])C2=CC=CC=C2C1	REAL300004459328	1	47	0.0	-77.44	363.07	11.73	-65.71
C[N@H+]1CCN(C(=O)CCC2=CC=CC=C2C(=O)[O-])C2=CC=CC=C2C1	REAL300004459328	1	47	0.0	-77.51	363.11	11.74	-65.77
CC1=CC(C(=O)N2CC[N@@H+](C)CC3=CC=CC=C32)=CC(C)=C1OCC(=O)[O-]	REAL300004459329	1	51	0.0	-77.12	395.50	11.68	-65.44
CC1=CC(C(=O)N2CC[N@H+](C)CC3=CC=CC=C32)=CC(C)=C1OCC(=O)[O-]	REAL300004459329	1	51	0.0	-77.18	398.05	11.78	-65.40
C[N@@H+]1CCN(C(=O)CC2=CC=CC(C(=O)[O-])=C2)C2=CC=CC=C2C1	REAL300004459330	1	44	0.0	-75.81	350.26	11.18	-64.63
C[N@H+]1CCN(C(=O)CC2=CC=CC(C(=O)[O-])=C2)C2=CC=CC=C2C1	REAL300004459330	1	44	0.0	-75.73	350.16	11.17	-64.56
C[N@@H+]1CCN(C(=O)C2CCCC(C(=O)[O-])C2)C2=CC=CC=C2C1	REAL300004459331	1	47	0.0	-79.35	346.54	10.28	-69.07
C[N@H+]1CCN(C(=O)C2CCCC(C(=O)[O-])C2)C2=CC=CC=C2C1	REAL300004459331	1	47	0.0	-91.14	338.64	10.31	-80.83
C[N@@H+]1CCN(C(=O)C2=CC=C(C(=O)[O-])N=C2)C2=CC=CC=C2C1	REAL300004459332	1	40	0.0	-78.40	318.22	8.19	-70.21
C[N@H+]1CCN(C(=O)C2=CC=C(C(=O)[O-])N=C2)C2=CC=CC=C2C1	REAL300004459332	1	40	0.0	-78.43	318.23	8.19	-70.24
C[N@@H+]1CCN(C(=O)C2=CC=C(C(=O)[O-])C=N2)C2=CC=CC=C2C1	REAL300004459333	1	40	0.0	-66.07	319.80	9.49	-56.58
C[N@H+]1CCN(C(=O)C2=CC=C(C(=O)[O-])C=N2)C2=CC=CC=C2C1	REAL300004459333	1	40	0.0	-66.07	320.00	9.48	-56.59
C[N@@H+]1CCN(C(=O)CC(C)(C)CC(=O)[O-])C2=CC=CC=C2C1	REAL300004459334	1	46	0.0	-71.23	334.63	9.94	-61.29
C[N@H+]1CCN(C(=O)CC(C)(C)CC(=O)[O-])C2=CC=CC=C2C1	REAL300004459334	1	46	0.0	-71.23	334.75	9.94	-61.29
C[N@@H+]1CCN(C(=O)C2=CC=C(C(=O)[O-])C=C2F)C2=CC=CC=C2C1	REAL300004459335	1	41	0.0	-75.03	329.85	10.08	-64.95
C[N@H+]1CCN(C(=O)C2=CC=C(C(=O)[O-])C=C2F)C2=CC=CC=C2C1	REAL300004459335	1	41	0.0	-74.64	330.22	10.07	-64.57
C[N@@H+]1CCN(C(=O)C2=CN=C(C(=O)[O-])C=N2)C2=CC=CC=C2C1	REAL300004459336	1	39	0.0	-68.75	315.37	7.63	-61.12
C[N@H+]1CCN(C(=O)C2=CN=C(C(=O)[O-])C=N2)C2=CC=CC=C2C1	REAL300004459336	1	39	0.0	-68.74	315.59	7.63	-61.11
C[N@@H+]1CCN(C(=O)[C@H]2CC[C@H](C(=O)[O-])CC2)C2=CC=CC=C2C1	REAL300004459337	1	47	0.0	-71.85	345.44	10.27	-61.58
C[N@H+]1CCN(C(=O)[C@H]2CC[C@H](C(=O)[O-])CC2)C2=CC=CC=C2C1	REAL300004459337	1	47	0.0	-72.69	346.61	10.29	-62.40
C[N@@H+]1CCN(C(=O)C2CCC(C(=O)[O-])CC2)C2=CC=CC=C2C1	REAL300004459338	1	47	0.0	-71.84	345.26	10.28	-61.56
C[N@H+]1CCN(C(=O)C2CCC(C(=O)[O-])CC2)C2=CC=CC=C2C1	REAL300004459338	1	47	0.0	-66.34	335.47	10.01	-56.33
C[N@@H+]1CCN(C(=O)CC2=CC=C(C(=O)[O-])C=C2)C2=CC=CC=C2C1	REAL300004459339	1	44	0.0	-82.22	350.28	11.18	-71.04
C[N@H+]1CCN(C(=O)CC2=CC=C(C(=O)[O-])C=C2)C2=CC=CC=C2C1	REAL300004459339	1	44	0.0	-82.24	350.21	11.18	-71.06
C[N@@H+]1CCN(C(=O)CN2C=C(C(=O)[O-])N=N2)C2=CC=CC=C2C1	REAL300004459340	1	40	0.0	-81.87	327.42	7.11	-74.76
C[N@H+]1CCN(C(=O)CN2C=C(C(=O)[O-])N=N2)C2=CC=CC=C2C1	REAL300004459340	1	40	0.0	-82.83	327.20	7.10	-75.73
CC1=NC(C(=O)N2CC[N@@H+](C)CC3=CC=CC=C32)=CC=C1C(=O)[O-]	REAL300004459341	1	43	0.0	-67.69	334.59	9.85	-57.84
CC1=NC(C(=O)N2CC[N@H+](C)CC3=CC=CC=C32)=CC=C1C(=O)[O-]	REAL300004459341	1	43	0.0	-66.19	330.59	9.76	-56.43
C[N@@H+]1CCN(C(=O)C2=CC(Br)=CC(C(=O)[O-])=C2)C2=CC=CC=C2C1	REAL300004459342	1	41	0.0	-77.43	344.45	10.58	-66.85
C[N@H+]1CCN(C(=O)C2=CC(Br)=CC(C(=O)[O-])=C2)C2=CC=CC=C2C1	REAL300004459342	1	41	0.0	-78.11	344.31	10.57	-67.54
C[N@@H+]1CCN(C(=O)C2=CC=C(C(=O)[O-])C=C2)C2=CC=CC=C2C1	REAL300004459343	1	41	0.0	-74.86	323.17	9.98	-64.88
C[N@H+]1CCN(C(=O)C2=CC=C(C(=O)[O-])C=C2)C2=CC=CC=C2C1	REAL300004459343	1	41	0.0	-74.81	323.25	9.99	-64.82
C[N@@H+]1CCN(C(=O)[C@H]2CC[C@@H](C(=O)[O-])C2)C2=CC=CC=C2C1	REAL300004459344	1	44	0.0	-74.21	328.74	9.74	-64.47
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C[N@@H+]1CCN(C(=O)C2=CC=CC(CC(=O)[O-])=C2)C2=CC=CC=C2C1	REAL300004459345	1	44	0.0	-78.60	345.51	10.76	-67.84
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C[N@@H+]1CCN(C(=O)/C=C/C2=CC=C(C(=O)[O-])C=C2)C2=CC=CC=C2C1	REAL300004459399	1	45	0.0	-76.53	360.30	11.71	-64.82
C[N@H+]1CCN(C(=O)/C=C/C2=CC=C(C(=O)[O-])C=C2)C2=CC=CC=C2C1	REAL300004459399	1	45	0.0	-76.45	360.27	11.70	-64.75
C[N@@H+]1CCN(C(=O)C2=CC3=C(N2)C(C(=O)[O-])=CS3)C2=CC=CC=C2C1	REAL300004459400	1	42	0.0	-63.88	346.01	9.73	-54.15
C[N@H+]1CCN(C(=O)C2=CC3=C(N2)C(C(=O)[O-])=CS3)C2=CC=CC=C2C1	REAL300004459400	1	42	0.0	-65.27	345.50	9.81	-55.46
C[N@@H+]1CCN(C(=O)C2=CC3=C(C=C(C(=O)[O-])S3)N2)C2=CC=CC=C2C1	REAL300004459401	1	42	0.0	-75.40	346.21	9.87	-65.53
C[N@H+]1CCN(C(=O)C2=CC3=C(C=C(C(=O)[O-])S3)N2)C2=CC=CC=C2C1	REAL300004459401	1	42	0.0	-76.10	345.65	9.92	-66.18
C[N@@H+]1CCN(C(=O)C2=CC3=C(N2)C(C(=O)[O-])=CO3)C2=CC=CC=C2C1	REAL300004459402	1	42	0.0	-67.65	336.82	8.92	-58.73
C[N@H+]1CCN(C(=O)C2=CC3=C(N2)C(C(=O)[O-])=CO3)C2=CC=CC=C2C1	REAL300004459402	1	42	0.0	-67.80	336.77	8.93	-58.87
CC1=C(C(=O)[O-])C=CC=C1C(=O)N1CC[N@@H+](C)CC2=CC=CC=C21	REAL300004459403	1	44	0.0	-81.67	337.49	10.58	-71.09
CC1=C(C(=O)[O-])C=CC=C1C(=O)N1CC[N@H+](C)CC2=CC=CC=C21	REAL300004459403	1	44	0.0	-81.24	337.35	10.53	-70.71
C[N@@H+]1CCN(C(=O)C=CC2=CC=C(C(=O)[O-])N=C2)C2=CC=CC=C2C1	REAL300004459404	1	44	0.0	-78.11	355.91	9.91	-68.20
C[N@H+]1CCN(C(=O)C=CC2=CC=C(C(=O)[O-])N=C2)C2=CC=CC=C2C1	REAL300004459404	1	44	0.0	-78.03	355.97	9.92	-68.11
C[N@@H+]1CCN(C(=O)[C@@H]2[C@H]3CC[C@H](O3)[C@@H]2C(=O)[O-])C2=CC=CC=C2C1	REAL300004459406	1	46	0.0	-56.83	338.11	9.36	-47.47
C[N@H+]1CCN(C(=O)[C@@H]2[C@H]3CC[C@H](O3)[C@@H]2C(=O)[O-])C2=CC=CC=C2C1	REAL300004459406	1	46	0.0	-77.07	340.64	9.30	-67.77
C[N@@H+]1CCN(C(=O)C2=CC=CC3=C(C(=O)[O-])C=CC=C23)C2=CC=CC=C2C1	REAL300004459407	1	47	0.0	-82.04	363.84	12.16	-69.88
C[N@H+]1CCN(C(=O)C2=CC=CC3=C(C(=O)[O-])C=CC=C23)C2=CC=CC=C2C1	REAL300004459407	1	47	0.0	-81.46	364.72	12.15	-69.31
CC(C)[C@]1(C(=O)N2CC[N@H+](C)CC3=CC=CC=C32)C[C@H]1C(=O)[O-]	REAL300004459408	1	47	0.0	-77.89	331.74	10.38	-67.51
CC(C)[C@]1(C(=O)N2CC[N@@H+](C)CC3=CC=CC=C32)C[C@H]1C(=O)[O-]	REAL300004459408	1	47	0.0	-79.08	342.16	10.57	-68.51
CC1=CC(C(=O)[O-])=CC=C1CC(=O)N1CC[N@@H+](C)CC2=CC=CC=C21	REAL300004459409	1	47	0.0	-83.38	366.96	11.65	-71.73
CC1=CC(C(=O)[O-])=CC=C1CC(=O)N1CC[N@H+](C)CC2=CC=CC=C21	REAL300004459409	1	47	0.0	-84.61	367.17	11.68	-72.93
C[N@@H+]1CCN(C(=O)CC2=CC(C(=O)[O-])=CS2)C2=CC=CC=C2C1	REAL300004459410	1	41	0.0	-81.80	341.82	10.31	-71.49
C[N@H+]1CCN(C(=O)CC2=CC(C(=O)[O-])=CS2)C2=CC=CC=C2C1	REAL300004459410	1	41	0.0	-76.41	341.70	10.31	-66.10
C[N@@H+]1CCN(C(=O)CC2=CC=C(C(=O)[O-])C(F)=C2)C2=CC=CC=C2C1	REAL300004459411	1	44	0.0	-84.21	354.55	11.20	-73.01
C[N@H+]1CCN(C(=O)CC2=CC=C(C(=O)[O-])C(F)=C2)C2=CC=CC=C2C1	REAL300004459411	1	44	0.0	-85.49	354.60	11.18	-74.31
C[N@@H+]1CCN(C(=O)[C@H]2[C@@H](C(=O)[O-])C2(C)C)C2=CC=CC=C2C1	REAL300004459412	1	44	0.0	-43.08	325.23	9.87	-33.21
C[N@H+]1CCN(C(=O)[C@H]2[C@@H](C(=O)[O-])C2(C)C)C2=CC=CC=C2C1	REAL300004459412	1	44	0.0	-74.00	332.06	9.99	-64.01
C[NH+]1CCN(C2=CC=CC=C2CNC(=O)C2=CC=C(C(=O)[O-])C=C2)CC1	REAL300004459414	0	49	0.0	-70.50	389.72	8.83	-61.67
C[NH+]1CCN(C2=CC=CC=C2CNC(=O)C2=CC=CC(OCC(=O)[O-])=C2)CC1	REAL300004459415	0	53	0.0	-78.80	420.79	9.12	-69.68
C[NH+]1CCN(C2=CC=CC=C2CNC(=O)C2=CC=CC(C(=O)[O-])=C2)CC1	REAL300004459416	0	49	0.0	-80.86	389.72	8.83	-72.03
C[NH+]1CCN(C2=CC=CC=C2CNC(=O)C2=CC=C(C(=O)[O-])S2)CC1	REAL300004459417	0	46	0.0	-64.43	384.01	7.98	-56.45
C[NH+]1CCN(C2=CC=CC=C2CNC(=O)C2=CC=CC(C(=O)[O-])=N2)CC1	REAL300004459418	0	48	0.0	-60.63	387.83	7.12	-53.51
C[NH+]1CCN(C2=CC=CC=C2CNC(=O)CCC2=CC=C(C(=O)[O-])C=C2)CC1	REAL300004459419	0	55	0.0	-78.36	435.78	10.34	-68.02
C[NH+]1CCN(C2=CC=CC=C2CNC(=O)C2=CC=NC(C(=O)[O-])=C2)CC1	REAL300004459420	0	48	0.0	-82.31	385.81	7.08	-75.23
C[NH+]1CCN(C2=CC=CC=C2CNC(=O)C=CC2=CC=C(C(=O)[O-])C=C2)CC1	REAL300004459421	0	53	0.0	-76.77	424.23	10.03	-66.74
C[NH+]1CCN(C2=CC=CC=C2CNC(=O)C2=CC(C(=O)[O-])=CC([N+](=O)[O-])=C2)CC1	REAL300004459422	0	51	0.0	-70.57	417.88	9.50	-61.07
C[NH+]1CCN(C2=CC=CC=C2CNC(=O)C2=CC(C(=O)[O-])=CC([N+](=O)[O-])=C2)CC1	REAL300004459423	0	51	0.0	-70.57	417.88	9.50	-61.07
C[NH+]1CCN(C2=CC=CC=C2CNC(=O)C2=CC=C(C(=O)[O-])O2)CC1	REAL300004459424	0	46	0.0	-59.85	376.17	7.23	-52.62
C[NH+]1CCN(C2=CC=CC=C2CNC(=O)CCC2=CC=CC=C2C(=O)[O-])CC1	REAL300004459425	0	55	0.0	-59.25	427.13	10.06	-49.19
C[NH+]1CCN(C2=CC=CC=C2CNC(=O)CC2=CC=CC(C(=O)[O-])=C2)CC1	REAL300004459426	0	52	0.0	-75.40	414.39	9.51	-65.89
C[NH+]1CCN(C2=CC=CC=C2CNC(=O)C2(C(=O)[O-])CC2)CC1	REAL300004459427	0	46	0.0	-61.89	362.33	7.40	-54.49
C[NH+]1CCN(C2=CC=CC=C2CNC(=O)C2(C(=O)[O-])CC2)CC1	REAL300004459428	0	46	0.0	-61.89	362.33	7.40	-54.49
C[NH+]1CCN(C2=CC=CC=C2CNC(=O)C2CCCC(C(=O)[O-])C2)CC1	REAL300004459429	0	55	0.0	-84.23	408.71	8.89	-75.34
C[NH+]1CCN(C2=CC=CC=C2CNC(=O)C2=CC=C(C(=O)[O-])N=C2)CC1	REAL300004459430	0	48	0.0	-69.99	385.59	7.07	-62.92
C[NH+]1CCN(C2=CC=CC=C2CNC(=O)C2=CC=C(C(=O)[O-])C=N2)CC1	REAL300004459431	0	48	0.0	-62.22	387.12	7.10	-55.12
C[NH+]1CCN(C2=CC=CC=C2CNC(=O)CC(C)(C)CC(=O)[O-])CC1	REAL300004459432	0	54	0.0	-72.14	398.87	8.27	-63.87
C[NH+]1CCN(C2=CC=CC=C2CNC(=O)C2=CC=C(C(=O)[O-])C=C2F)CC1	REAL300004459433	0	49	0.0	-70.59	394.23	8.92	-61.67
C[NH+]1CCN(C2=CC=CC=C2CNC(=O)C2=CN=C(C(=O)[O-])C=N2)CC1	REAL300004459434	0	47	0.0	-64.26	382.70	5.24	-59.02
C[NH+]1CCN(C2=CC=CC=C2CNC(=O)[C@H]2CC[C@H](C(=O)[O-])CC2)CC1	REAL300004459435	0	55	0.0	-72.12	414.51	9.05	-63.07
C[NH+]1CCN(C2=CC=CC=C2CNC(=O)C2CCC(C(=O)[O-])CC2)CC1	REAL300004459436	0	55	0.0	-71.69	415.86	9.08	-62.61
C[NH+]1CCN(C2=CC=CC=C2CNC(=O)CC2=CC=C(C(=O)[O-])C=C2)CC1	REAL300004459437	0	52	0.0	-85.61	414.38	9.53	-76.08
C[NH+]1CCN(C2=CC=CC=C2CNC(=O)CN2C=C(C(=O)[O-])N=N2)CC1	REAL300004459438	0	48	0.0	-86.17	391.54	5.49	-80.68
CC1=NC(C(=O)NCC2=CC=CC=C2N2CC[NH+](C)CC2)=CC=C1C(=O)[O-]	REAL300004459439	0	51	0.0	-62.30	403.38	7.62	-54.68
C[NH+]1CCN(C2=CC=CC=C2CNC(=O)C2=CC=C(C(=O)[O-])C=C2)CC1	REAL300004459440	0	49	0.0	-70.50	389.72	8.83	-61.67
C[NH+]1CCN(C2=CC=CC=C2CNC(=O)[C@H]2CC[C@@H](C(=O)[O-])C2)CC1	REAL300004459441	0	52	0.0	-80.83	397.04	8.44	-72.39
C[NH+]1CCN(C2=CC=CC=C2CNC(=O)C2=CC=CC(CC(=O)[O-])=C2)CC1	REAL300004459442	0	52	0.0	-72.00	411.90	9.61	-62.39
C[NH+]1CCN(C2=CC=CC=C2CNC(=O)C2=C(CC(=O)[O-])OC=C2)CC1	REAL300004459443	0	49	0.0	-71.03	392.18	7.73	-63.30
CC1=COC(CC(=O)[O-])=C1C(=O)NCC1=CC=CC=C1N1CC[NH+](C)CC1	REAL300004459444	0	52	0.0	-63.94	418.71	8.41	-55.53
C[NH+]1CCN(C2=CC=CC=C2CNC(=O)C2=CC(C(=O)[O-])=CC=N2)CC1	REAL300004459445	0	48	0.0	-70.61	387.31	7.13	-63.48
C[NH+]1CCN(C2=CC=CC=C2CNC(=O)C23CC(C(=O)[O-])(C2)C3)CC1	REAL300004459446	0	50	0.0	-69.80	393.16	8.40	-61.40
C[NH+]1CCN(C2=CC=CC=C2CNC(=O)C2(C(=O)[O-])CCC2)CC1	REAL300004459447	0	49	0.0	-65.80	376.50	7.83	-57.97
C[NH+]1CCN(C2=CC=CC=C2CNC(=O)C(C)(C)C(=O)[O-])CC1	REAL300004459448	0	48	0.0	-75.80	369.47	8.09	-67.71
C[NH+]1CCN(C2=CC=CC=C2CNC(=O)CC2CCC(C(=O)[O-])CC2)CC1	REAL300004459449	0	58	0.0	-80.56	434.51	9.77	-70.79
C[NH+]1CCN(C2=CC=CC=C2CNC(=O)C23CCC(C(=O)[O-])(CC2)C3)CC1	REAL300004459450	0	56	0.0	-80.67	423.70	9.23	-71.44
C[NH+]1CCN(C2=CC=CC=C2CNC(=O)C23CCC(C(=O)[O-])(CC2)CC3)CC1	REAL300004459451	0	59	0.0	-73.93	433.28	9.74	-64.19
C[NH+]1CCN(C2=CC=CC=C2CNC(=O)CC(C)(C)CC(=O)[O-])CC1	REAL300004459452	0	54	0.0	-72.14	398.87	8.27	-63.87
C[NH+]1CCN(C2=CC=CC=C2CNC(=O)CCCC(=O)[O-])CC1	REAL300004459453	0	48	0.0	-75.41	376.51	7.44	-67.97
CC(CC(=O)[O-])CC(=O)NCC1=CC=CC=C1N1CC[NH+](C)CC1	REAL300004459454	0	51	0.0	-75.18	389.11	7.90	-67.28
C[NH+]1CCN(C2=CC=CC=C2CNC(=O)C2=CC=NC3=C(C(=O)[O-])C=NN32)CC1	REAL300004459455	0	51	0.0	-72.98	411.58	8.15	-64.83
C[NH+]1CCN(C2=CC=CC=C2CNC(=O)C2=NOC(C(=O)[O-])=C2)CC1	REAL300004459456	0	45	0.0	-60.44	370.58	6.41	-54.03
C[NH+]1CCN(C2=CC=CC=C2CNC(=O)C2(C(=O)[O-])CCCC2)CC1	REAL300004459457	0	52	0.0	-70.43	393.88	8.51	-61.92
CC1=C(C(=O)NCC2=CC=CC=C2N2CC[NH+](C)CC2)C=C(C(=O)[O-])O1	REAL300004459458	0	49	0.0	-64.13	392.85	7.98	-56.15
CC1=C(C(=O)[O-])OC(C(=O)NCC2=CC=CC=C2N2CC[NH+](C)CC2)=C1	REAL300004459459	0	49	0.0	-60.23	394.07	7.81	-52.42
C[NH+]1CCN(C2=CC=CC=C2CNC(=O)CN2C=C(C(=O)[O-])C=N2)CC1	REAL300004459460	0	49	0.0	-81.57	396.46	6.97	-74.60
C[NH+]1CCN(C2=CC=CC=C2CNC(=O)C2=CC=C(C=CC(=O)[O-])O2)CC1	REAL300004459461	0	50	0.0	-64.22	409.28	8.41	-55.81
C[NH+]1CCN(C2=CC=CC=C2CNC(=O)C2(C(=O)[O-])CC3(CCC3)C2)CC1	REAL300004459462	0	56	0.0	-66.52	420.85	9.53	-56.99
C[NH+]1CCN(C2=CC=CC=C2CNC(=O)C2=CC=C(OCC(=O)[O-])C=C2)CC1	REAL300004459463	0	53	0.0	-71.48	420.72	9.11	-62.37
C[NH+]1CCN(C2=CC=CC=C2CNC(=O)CCSCC(=O)[O-])CC1	REAL300004459464	0	49	0.0	-70.30	399.55	8.04	-62.26
C[NH+]1CCN(C2=CC=CC=C2CNC(=O)C2=CC=C(C(=O)[O-])C=N2)CC1	REAL300004459465	0	48	0.0	-62.22	387.12	7.10	-55.12
C[NH+]1CCN(C2=CC=CC=C2CNC(=O)COCC(=O)[O-])CC1	REAL300004459466	0	46	0.0	-77.21	368.64	6.70	-70.51
CN1N=C(C(=O)[O-])C=C1C(=O)NCC1=CC=CC=C1N1CC[NH+](C)CC1	REAL300004459467	0	49	0.0	-67.37	392.16	6.51	-60.86
C[C@@H]1C[C@H](C(=O)NCC2=CC=CC=C2N2CC[NH+](C)CC2)O[C@H]1C(=O)[O-]	REAL300004459468	0	53	0.0	-73.70	412.05	8.35	-65.35
C[NH+]1CCN(C2=CC=CC=C2CNC(=O)C(C)(C)CCC(=O)[O-])CC1	REAL300004459469	0	54	0.0	-77.58	407.68	8.38	-69.20
C[NH+]1CCN(C2=CC=CC=C2CNC(=O)C2=CC=C(CC(=O)[O-])C=C2)CC1	REAL300004459470	0	52	0.0	-64.95	411.90	9.61	-55.34
C[NH+]1CCN(C2=CC=CC=C2CNC(=O)C2=CC=C(C=CC(=O)[O-])C=C2)CC1	REAL300004459471	0	53	0.0	-73.18	421.79	10.12	-63.06
C[NH+]1CCN(C2=CC=CC=C2CNC(=O)C=CC2=CC(C(=O)[O-])=CO2)CC1	REAL300004459472	0	50	0.0	-73.30	408.79	8.28	-65.02
C[NH+]1CCN(C2=CC=CC=C2CNC(=O)C2=CC=CC=C2CCC(=O)[O-])CC1	REAL300004459473	0	55	0.0	-80.24	424.72	10.35	-69.89
C[NH+]1CCN(C2=CC=CC=C2CNC(=O)COCC2=C(C(=O)[O-])N=CO2)CC1	REAL300004459474	0	52	0.0	-76.22	422.49	4.58	-71.64
C[NH+]1CCN(C2=CC=CC=C2CNC(=O)C=CC2=CC=C(C(=O)[O-])O2)CC1	REAL300004459475	0	50	0.0	-68.16	410.32	8.64	-59.52
C[NH+]1CCN(C2=CC=CC=C2CNC(=O)[C@H]2CC[C@@H](C(=O)[O-])C2)CC1	REAL300004459476	0	52	0.0	-80.83	397.04	8.44	-72.39
CC1=CC=C(C(=O)NCC2=CC=CC=C2N2CC[NH+](C)CC2)C=C1C(=O)[O-]	REAL300004459477	0	52	0.0	-80.40	405.71	9.37	-71.03
C[NH+]1CCN(C2=CC=CC=C2CNC(=O)C2=CN=CC(C(=O)[O-])=C2)CC1	REAL300004459478	0	48	0.0	-72.30	384.88	7.06	-65.24
CC1=NC=C(C(=O)[O-])C=C1C(=O)NCC1=CC=CC=C1N1CC[NH+](C)CC1	REAL300004459479	0	51	0.0	-57.91	401.18	7.70	-50.21
C[NH+]1CCN(C2=CC=CC=C2CNC(=O)CN2C=CC(C(=O)[O-])=N2)CC1	REAL300004459480	0	49	0.0	-98.11	395.80	7.01	-91.10
C[NH+]1CCN(C2=CC=CC=C2CNC(=O)CCCN2C=CC(C(=O)[O-])=N2)CC1	REAL300004459481	0	55	0.0	-97.38	439.39	8.39	-88.99
C[NH+]1CCN(C2=CC=CC=C2CNC(=O)[C@H]2CC[C@H]2C(=O)[O-])CC1	REAL300004459482	0	49	0.0	-50.84	372.29	8.23	-42.61
C[NH+]1CCN(C2=CC=CC=C2CNC(=O)[C@H]2CC[C@@H](CCC(=O)[O-])O2)CC1	REAL300004459483	0	56	0.0	-81.32	433.27	8.75	-72.57
C[NH+]1CCN(C2=CC=CC=C2CNC(=O)CC[C@@H]2C[C@H](C(=O)[O-])CO2)CC1	REAL300004459484	0	56	0.0	-77.05	432.52	7.65	-69.40
C[NH+]1CCN(C2=CC=CC=C2CNC(=O)[C@H]2CC[C@H]2C(=O)[O-])CC1	REAL300004459485	0	49	0.0	-50.84	372.29	8.23	-42.61
C[NH+]1CCN(C2=CC=CC=C2CNC(=O)[C@H]2C[C@H]2C(=O)[O-])CC1	REAL300004459486	0	46	0.0	-52.55	358.93	7.51	-45.04
CC1=C(C(=O)NCC2=CC=CC=C2N2CC[NH+](C)CC2)OC(C(=O)[O-])=C1	REAL300004459487	0	49	0.0	-60.12	393.96	7.91	-52.21
C[NH+]1CCN(C2=CC=CC=C2CNC(=O)[C@@H]2C3C=CC(CC3)[C@@H]2C(=O)[O-])CC1	REAL300004459488	0	57	0.0	-79.37	421.39	9.92	-69.45
CCC(C(=O)[O-])C(=O)NCC1=CC=CC=C1N1CC[NH+](C)CC1	REAL300004459489	0	48	0.0	-64.27	368.47	7.51	-56.76
CC(C)C(C(=O)[O-])C(=O)NCC1=CC=CC=C1N1CC[NH+](C)CC1	REAL300004459490	0	51	0.0	-49.27	390.59	7.85	-41.42
C[NH+]1CCN(C2=CC=CC=C2CNC(=O)[C@H]2CCCC[C@H]2C(=O)[O-])CC1	REAL300004459491	0	55	0.0	-68.84	403.09	9.60	-59.24
CN1CCN(C2=CC=CC=C2CNC(=O)C[N@@H+]2CCCC(C(=O)[O-])C2)CC1	REAL300004459492	1	57	0.0	-46.89	422.53	6.65	-40.24
CN1CCN(C2=CC=CC=C2CNC(=O)C[N@H+]2CCCC(C(=O)[O-])C2)CC1	REAL300004459492	1	57	0.0	-47.41	428.65	6.71	-40.70
C[NH+]1CCN(C2=CC=CC=C2CNC(=O)[C@@H]2C[C@H]2C(=O)[O-])CC1	REAL300004459493	0	46	0.0	-71.92	366.09	7.36	-64.56
C[NH+]1CCN(C2=CC=CC=C2CNC(=O)C2(C(=O)[O-])CC2C2=CC=CC=C2)CC1	REAL300004459494	0	56	0.0	-63.20	429.67	10.86	-52.34
C[NH+]1CCN(C2=CC=CC=C2CNC(=O)C2CC3(CC3C(=O)[O-])C2)CC1	REAL300004459495	0	53	0.0	-82.64	407.68	9.99	-72.65
C[NH+]1CCN(C2=CC=CC=C2CNC(=O)[C@H]2C[C@@H](C(=O)[O-])C2)CC1	REAL300004459496	0	49	0.0	-80.08	381.44	7.83	-72.25
CC(C)[C@@]1(C(=O)[O-])C[C@@H]1C(=O)NCC1=CC=CC=C1N1CC[NH+](C)CC1	REAL300004459497	0	55	0.0	-84.02	422.96	9.88	-74.14
CC1=CC=C(C(=O)[O-])C=C1C(=O)NCC1=CC=CC=C1N1CC[NH+](C)CC1	REAL300004459498	0	52	0.0	-59.99	405.75	9.51	-50.48
C[NH+]1CCN(C2=CC=CC=C2CNC(=O)C2CC(C)(C(=O)[O-])C2)CC1	REAL300004459499	0	52	0.0	-67.63	398.87	8.25	-59.38
C[NH+]1CCN(C2=CC=CC=C2CNC(=O)C2=C(C(=O)[O-])SC=C2)CC1	REAL300004459500	0	46	0.0	-78.84	377.17	8.78	-70.06
C[NH+]1CCN(C2=CC=CC=C2CNC(=O)C2=CC(C(=O)[O-])=NN2)CC1	REAL300004459501	0	46	0.0	-74.33	373.58	5.25	-69.08
CC1=C(C(=O)[O-])C=NC=C1C(=O)NCC1=CC=CC=C1N1CC[NH+](C)CC1	REAL300004459502	0	51	0.0	-70.79	395.39	7.60	-63.19
CCCC(C(=O)[O-])C(=O)NCC1=CC=CC=C1N1CC[NH+](C)CC1	REAL300004459503	0	51	0.0	-64.62	389.98	8.30	-56.32
CC1=CC(C(=O)[O-])=CC=C1C(=O)NCC1=CC=CC=C1N1CC[NH+](C)CC1	REAL300004459504	0	52	0.0	-70.68	405.74	9.49	-61.19
C[NH+]1CCN(C2=CC=CC=C2CNC(=O)C2=CC=C(C(=O)[O-])C=C2Cl)CC1	REAL300004459505	0	49	0.0	-69.22	402.19	9.35	-59.87
C[NH+]1CCN(C2=CC=CC=C2CNC(=O)C2CC3(CC(C(=O)[O-])C3)C2)CC1	REAL300004459506	0	56	0.0	-75.48	430.67	9.69	-65.79
COC1=CC(C(=O)[O-])=NC(C(=O)NCC2=CC=CC=C2N2CC[NH+](C)CC2)=C1	REAL300004459507	0	52	0.0	-58.50	417.57	6.42	-52.08
CN1C(C(=O)[O-])=CC=C1C(=O)NCC1=CC=CC=C1N1CC[NH+](C)CC1	REAL300004459508	0	50	0.0	-69.98	392.33	8.04	-61.94
C[NH+]1CCN(C2=CC=CC=C2CNC(=O)C2(C(=O)[O-])CC=CC2)CC1	REAL300004459509	0	50	0.0	-69.06	387.23	8.21	-60.85
C[NH+]1CCN(C2=CC=CC=C2CNC(=O)C2=CC=C(CCC(=O)[O-])C=C2)CC1	REAL300004459510	0	55	0.0	-70.29	433.29	10.42	-59.87
CC1=NNC(C(=O)NCC2=CC=CC=C2N2CC[NH+](C)CC2)=C1C(=O)[O-]	REAL300004459511	0	49	0.0	-75.00	385.27	6.65	-68.35
C[NH+]1CCN(C2=CC=CC=C2CNC(=O)CC2(CC(=O)[O-])CC2)CC1	REAL300004459512	0	52	0.0	-75.05	401.28	8.59	-66.46
C[NH+]1CCN(C2=CC=CC=C2CNC(=O)C2CC3(C2)C(C(=O)[O-])C3(F)F)CC1	REAL300004459513	0	53	0.0	-75.52	423.79	9.34	-66.18
C[NH+]1CCN(C2=CC=CC=C2CNC(=O)C2=CSC(C(=O)[O-])=N2)CC1	REAL300004459514	0	45	0.0	-57.95	379.40	5.97	-51.98
COC(C(=O)[O-])C(=O)NCC1=CC=CC=C1N1CC[NH+](C)CC1	REAL300004459515	0	46	0.0	-67.91	365.73	6.55	-61.36
C[NH+]1CCN(C2=CC=CC=C2CNC(=O)[C@@]2(C)C[C@H]2C(=O)[O-])CC1	REAL300004459516	0	49	0.0	-81.89	378.27	8.87	-73.02
CC1=C(C(=O)NCC2=CC=CC=C2N2CC[NH+](C)CC2)C=C(C(=O)[O-])S1	REAL300004459517	0	49	0.0	-61.58	398.98	8.67	-52.91
CC1=C(C(=O)[O-])C=CC(F)=C1C(=O)NCC1=CC=CC=C1N1CC[NH+](C)CC1	REAL300004459518	0	52	0.0	-58.61	414.87	9.13	-49.48
C[NH+]1CCN(C2=CC=CC=C2CNC(=O)CCC2=CC=CN=C2C(=O)[O-])CC1	REAL300004459519	0	54	0.0	-63.85	423.35	8.30	-55.55
C[NH+]1CCN(C2=CC=CC=C2CNC(=O)C23CC(C(=O)[O-])(C2)CO3)CC1	REAL300004459520	0	51	0.0	-66.33	399.57	6.44	-59.89
CC(C(=O)[O-])C(=O)NCC1=CC=CC=C1N1CC[NH+](C)CC1	REAL300004459521	0	45	0.0	-74.20	350.74	7.48	-66.72
C[NH+]1CCN(C2=CC=CC=C2CNC(=O)/C=C/C2=CC=C(C(=O)[O-])C=C2)CC1	REAL300004459522	0	53	0.0	-76.77	424.23	10.03	-66.74
CC1CC1(C(=O)[O-])C(=O)NCC1=CC=CC=C1N1CC[NH+](C)CC1	REAL300004459523	0	49	0.0	-47.83	374.24	8.11	-39.72
C[NH+]1CCN(C2=CC=CC=C2CNC(=O)C2(C(=O)[O-])CC3(CCC3)C2)CC1	REAL300004459524	0	56	0.0	-66.52	420.85	9.53	-56.99
CN1N=CC(C(=O)[O-])=C1C(=O)NCC1=CC=CC=C1N1CC[NH+](C)CC1	REAL300004459525	0	49	0.0	-83.90	393.82	6.18	-77.72
C[NH+]1CCN(C2=CC=CC=C2CNC(=O)C2=CC3=C(N2)C(C(=O)[O-])=CS3)CC1	REAL300004459526	0	50	0.0	-62.43	414.89	7.84	-54.59
C[NH+]1CCN(C2=CC=CC=C2CNC(=O)C2=CC3=C(C=C(C(=O)[O-])S3)N2)CC1	REAL300004459527	0	50	0.0	-72.07	415.07	7.98	-64.09
C[NH+]1CCN(C2=CC=CC=C2CNC(=O)C2=CC3=C(N2)C(C(=O)[O-])=CO3)CC1	REAL300004459528	0	50	0.0	-63.41	406.25	6.97	-56.44
CC1=C(C(=O)[O-])C=CC=C1C(=O)NCC1=CC=CC=C1N1CC[NH+](C)CC1	REAL300004459529	0	52	0.0	-78.73	399.87	9.40	-69.33
C[NH+]1CCN(C2=CC=CC=C2CNC(=O)C=CC2=CC=C(C(=O)[O-])N=C2)CC1	REAL300004459530	0	52	0.0	-77.81	420.01	8.24	-69.57
C=C1CCC1(C(=O)[O-])C(=O)NCC1=CC=CC=C1N1CC[NH+](C)CC1	REAL300004459531	0	50	0.0	-67.06	389.84	8.28	-58.78
C[NH+]1CCN(C2=CC=CC=C2CNC(=O)C2=CC(C(=O)[O-])=CS2)CC1	REAL300004459532	0	46	0.0	-76.14	382.94	7.84	-68.30
C[NH+]1CCN(C2=CC=CC=C2CNC(=O)[C@@H]2[C@H]3CC[C@H](O3)[C@@H]2C(=O)[O-])CC1	REAL300004459533	0	54	0.0	-86.02	409.83	7.22	-78.80
CC(C)[C@]1(C(=O)NCC2=CC=CC=C2N2CC[NH+](C)CC2)C[C@H]1C(=O)[O-]	REAL300004459534	0	55	0.0	-49.91	411.09	9.22	-40.69
CC1=CC(C(=O)[O-])=CC=C1CC(=O)NCC1=CC=CC=C1N1CC[NH+](C)CC1	REAL300004459535	0	55	0.0	-87.90	431.09	9.96	-77.94
C[NH+]1CCN(C2=CC=CC=C2CNC(=O)CC2=CC(C(=O)[O-])=CS2)CC1	REAL300004459536	0	49	0.0	-76.95	405.94	8.65	-68.30
C[NH+]1CCN(C2=CC=CC=C2CNC(=O)CC2=CC=C(C(=O)[O-])C(F)=C2)CC1	REAL300004459537	0	52	0.0	-89.37	418.93	9.55	-79.82
C[NH+]1CCN(C2=CC=CC=C2CNC(=O)[C@H]2[C@@H](C(=O)[O-])C2(C)C)CC1	REAL300004459538	0	52	0.0	-80.71	396.46	8.34	-72.37
C[NH+]1CCN(C2=CC=CC=C2CNC(=O)C23CCC(C(=O)[O-])(CC2)CC3)CC1	REAL300004459539	0	59	0.0	-73.93	433.28	9.74	-64.19
O=C([O-])C1CCC[N@@H+](CC(=O)NCC(O)COC2=CC=C(F)C(F)=C2)C1	REAL300004459618	0	48	0.0	-52.12	385.29	4.85	-47.27
O=C([O-])C1CCC[N@H+](CC(=O)NCC(O)COC2=CC=C(F)C(F)=C2)C1	REAL300004459618	1	48	0.0	-50.69	384.14	4.42	-46.27
O=C([O-])COC1=CC=CC(C(=O)NC2CC[N@H+](CC3CC3)C2)=C1	REAL300004459666	0	45	0.0	-84.20	361.05	8.58	-75.62
O=C([O-])COC1=CC=CC(C(=O)NC2CC[N@@H+](CC3CC3)C2)=C1	REAL300004459666	1	45	0.0	-83.55	359.69	8.51	-75.04
CC(SC1=CC=CC=C1C(=O)NC1CC[N@H+](CC2CC2)C1)C(=O)[O-]	REAL300004459667	0	48	0.0	-84.45	382.97	10.08	-74.37
CC(SC1=CC=CC=C1C(=O)NC1CC[N@@H+](CC2CC2)C1)C(=O)[O-]	REAL300004459667	1	48	0.0	-81.84	383.29	10.12	-71.72
CCOC1=CC(C(=O)NC2CC[N@H+](CC3CC3)C2)=CC=C1OCC(=O)[O-]	REAL300004459668	0	52	0.0	-82.18	411.11	9.12	-73.06
CCOC1=CC(C(=O)NC2CC[N@@H+](CC3CC3)C2)=CC=C1OCC(=O)[O-]	REAL300004459668	1	52	0.0	-82.81	410.50	9.24	-73.57
O=C([O-])C1=CC=C(CCC(=O)NC2CC[N@H+](CC3CC3)C2)C=C1	REAL300004459669	0	47	0.0	-80.70	375.66	9.72	-70.98
O=C([O-])C1=CC=C(CCC(=O)NC2CC[N@@H+](CC3CC3)C2)C=C1	REAL300004459669	1	47	0.0	-80.68	374.49	9.77	-70.91
O=C([O-])C1=CC=C(C=CC(=O)NC2CC[N@H+](CC3CC3)C2)C=C1	REAL300004459670	0	45	0.0	-81.00	364.48	9.49	-71.51
O=C([O-])C1=CC=C(C=CC(=O)NC2CC[N@@H+](CC3CC3)C2)C=C1	REAL300004459670	1	45	0.0	-80.94	362.97	9.47	-71.47
O=C([O-])C1=CC=C(S(=O)(=O)NCC(=O)NC2CC[N@H+](CC3CC3)C2)C=C1	REAL300004459671	0	49	0.0	-79.18	408.29	4.61	-74.57
O=C([O-])C1=CC=C(S(=O)(=O)NCC(=O)NC2CC[N@@H+](CC3CC3)C2)C=C1	REAL300004459671	1	49	0.0	-78.92	409.01	4.72	-74.20
O=C([O-])C1=CC(C(=O)NC2CC[N@H+](CC3CC3)C2)=CC([N+](=O)[O-])=C1	REAL300004459672	0	43	0.0	-62.81	358.13	8.98	-53.83
O=C([O-])C1=CC(C(=O)NC2CC[N@@H+](CC3CC3)C2)=CC([N+](=O)[O-])=C1	REAL300004459672	1	43	0.0	-63.04	356.59	8.95	-54.09
O=C([O-])C1=CC(C(=O)NC2CC[N@H+](CC3CC3)C2)=CC([N+](=O)[O-])=C1	REAL300004459673	0	43	0.0	-62.81	358.13	8.98	-53.83
O=C([O-])C1=CC(C(=O)NC2CC[N@@H+](CC3CC3)C2)=CC([N+](=O)[O-])=C1	REAL300004459673	1	43	0.0	-63.04	356.59	8.95	-54.09
CC1=C(C(=O)[O-])C=NN1C1=CC=C(C(=O)NC2CC[N@H+](CC3CC3)C2)C=C1	REAL300004459674	0	51	0.0	-82.43	406.62	9.90	-72.53
CC1=C(C(=O)[O-])C=NN1C1=CC=C(C(=O)NC2CC[N@@H+](CC3CC3)C2)C=C1	REAL300004459674	1	51	0.0	-83.00	404.39	9.79	-73.21
O=C([O-])C1=NN(C2=CC=CC=C2)C(C(=O)NC2CC[N@H+](CC3CC3)C2)=C1	REAL300004459675	0	48	0.0	-90.66	386.72	9.73	-80.93
O=C([O-])C1=NN(C2=CC=CC=C2)C(C(=O)NC2CC[N@@H+](CC3CC3)C2)=C1	REAL300004459675	1	48	0.0	-77.36	386.35	9.26	-68.10
O=C([O-])C1=CC=CC=C1CCC(=O)NC1CC[N@H+](CC2CC2)C1	REAL300004459676	0	47	0.0	-69.01	366.40	9.40	-59.61
O=C([O-])C1=CC=CC=C1CCC(=O)NC1CC[N@@H+](CC2CC2)C1	REAL300004459676	1	47	0.0	-70.28	366.40	9.50	-60.78
CC1=CC(C(=O)NC2CC[N@H+](CC3CC3)C2)=CC(C)=C1OCC(=O)[O-]	REAL300004459677	0	51	0.0	-79.93	405.07	10.13	-69.80
CC1=CC(C(=O)NC2CC[N@@H+](CC3CC3)C2)=CC(C)=C1OCC(=O)[O-]	REAL300004459677	1	51	0.0	-79.42	403.70	10.08	-69.34
O=C([O-])C1=CC(CC(=O)NC2CC[N@H+](CC3CC3)C2)=CC=C1	REAL300004459678	0	44	0.0	-83.16	353.65	8.85	-74.31
O=C([O-])C1=CC(CC(=O)NC2CC[N@@H+](CC3CC3)C2)=CC=C1	REAL300004459678	1	44	0.0	-85.04	353.61	8.96	-76.08
O=C([O-])C1=CC=C(C(=O)NC2CC[N@H+](CC3CC3)C2)C(F)=C1	REAL300004459679	0	41	0.0	-77.69	334.86	8.36	-69.33
O=C([O-])C1=CC=C(C(=O)NC2CC[N@@H+](CC3CC3)C2)C(F)=C1	REAL300004459679	1	41	0.0	-77.71	333.13	8.31	-69.40
O=C([O-])C1=CC=C(CC(=O)NC2CC[N@H+](CC3CC3)C2)C=C1	REAL300004459680	0	44	0.0	-87.70	354.21	8.91	-78.79
O=C([O-])C1=CC=C(CC(=O)NC2CC[N@@H+](CC3CC3)C2)C=C1	REAL300004459680	1	44	0.0	-88.04	353.09	8.95	-79.09
CC1=NC(C(=O)NC2CC[N@H+](CC3CC3)C2)=CC=C1C(=O)[O-]	REAL300004459681	0	43	0.0	-66.37	343.64	7.09	-59.28
CC1=NC(C(=O)NC2CC[N@@H+](CC3CC3)C2)=CC=C1C(=O)[O-]	REAL300004459681	1	43	0.0	-66.52	342.12	7.06	-59.46
O=C([O-])C1=CC(Br)=CC(C(=O)NC2CC[N@H+](CC3CC3)C2)=C1	REAL300004459682	0	41	0.0	-79.99	351.26	8.91	-71.08
O=C([O-])C1=CC(Br)=CC(C(=O)NC2CC[N@@H+](CC3CC3)C2)=C1	REAL300004459682	1	41	0.0	-79.79	349.72	8.88	-70.91
O=C([O-])CC1=CC=CC(C(=O)NC2CC[N@H+](CC3CC3)C2)=C1	REAL300004459683	0	44	0.0	-80.11	352.16	9.07	-71.04
O=C([O-])CC1=CC=CC(C(=O)NC2CC[N@@H+](CC3CC3)C2)=C1	REAL300004459683	1	44	0.0	-79.70	350.79	9.00	-70.70
O=C([O-])C1=CC=CC=C1C1=CC=CC=C1C(=O)NC1CC[N@H+](CC2CC2)C1	REAL300004459684	0	51	0.0	-70.88	396.00	11.68	-59.20
O=C([O-])C1=CC=CC=C1C1=CC=CC=C1C(=O)NC1CC[N@@H+](CC2CC2)C1	REAL300004459684	1	51	0.0	-71.50	394.31	11.65	-59.85
CC1=COC(CC(=O)[O-])=C1C(=O)NC1CC[N@H+](CC2CC2)C1	REAL300004459685	0	44	0.0	-74.28	358.21	7.68	-66.60
CC1=COC(CC(=O)[O-])=C1C(=O)NC1CC[N@@H+](CC2CC2)C1	REAL300004459685	1	44	0.0	-55.72	357.92	7.78	-47.94
O=C(CC1CCC(C(=O)[O-])CC1)NC1CC[N@H+](CC2CC2)C1	REAL300004459686	0	50	0.0	-80.71	373.77	9.11	-71.60
O=C(CC1CCC(C(=O)[O-])CC1)NC1CC[N@@H+](CC2CC2)C1	REAL300004459686	1	50	0.0	-70.02	364.92	8.95	-61.07
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O=C([O-])C12CCC(C(=O)NC3CC[N@@H+](CC4CC4)C3)(CC1)CC2	REAL300004459739	1	51	0.0	-79.07	372.17	9.13	-69.94
O=C([O-])C1CCC[N@@H+](CC(=O)N[C@H](CO)CC2=CC=CC=C2)C1	REAL300004459804	0	47	0.0	-46.54	360.45	5.97	-40.57
O=C([O-])C1CCC[N@H+](CC(=O)N[C@H](CO)CC2=CC=CC=C2)C1	REAL300004459804	1	47	0.0	-48.05	360.52	5.97	-42.08
O=C([O-])C1CCC[N@@H+](CC(=O)N[C@@H](CO)C2=CC=CC=C2)C1	REAL300004459884	0	44	0.0	-47.80	342.33	5.09	-42.71
O=C([O-])C1CCC[N@H+](CC(=O)N[C@@H](CO)C2=CC=CC=C2)C1	REAL300004459884	1	44	0.0	-48.39	343.52	5.12	-43.27
O=C([O-])C1CCC[N@@H+](CC(=O)N(CCCO)CC2=CC=CC=C2)C1	REAL300004459978	0	50	0.0	-49.55	380.40	7.60	-41.95
O=C([O-])C1CCC[N@H+](CC(=O)N(CCCO)CC2=CC=CC=C2)C1	REAL300004459978	1	50	0.0	-46.74	374.93	7.62	-39.12
CC[C@H](NC(=O)C[N@@H+]1CCCC(C(=O)[O-])C1)C1=CC=CC=C1	REAL300004460087	0	46	0.0	-47.60	347.40	8.88	-38.72
CC[C@H](NC(=O)C[N@H+]1CCCC(C(=O)[O-])C1)C1=CC=CC=C1	REAL300004460087	1	46	0.0	-48.18	348.59	8.91	-39.27
O=C([O-])C1CCC[N@H+](CC(=O)NCCCOC2=CC=CC3=CC=CN=C32)C1	REAL300004460189	0	52	0.0	-55.23	409.03	8.24	-46.99
O=C([O-])C1CCC[N@@H+](CC(=O)NCCCOC2=CC=CC3=CC=CN=C32)C1	REAL300004460189	1	52	0.0	-54.60	408.39	8.21	-46.39
O=C([O-])C1=CC=C(C(=O)NCC2([NH+]3CCCC3)CCOCC2)C=C1	REAL300004460237	0	48	0.0	-73.13	349.68	7.01	-66.12
O=C([O-])COC1=CC=CC(C(=O)NCC2([NH+]3CCCC3)CCOCC2)=C1	REAL300004460238	0	52	0.0	-81.64	380.86	7.28	-74.36
O=C([O-])C1=CC=CC(C(=O)NCC2([NH+]3CCCC3)CCOCC2)=C1	REAL300004460239	0	48	0.0	-84.23	349.79	7.00	-77.23
O=C([O-])C1=CC=C(C(=O)NCC2([NH+]3CCCC3)CCOCC2)S1	REAL300004460240	0	45	0.0	-62.89	344.08	6.17	-56.72
O=C([O-])C1=CC=CC(C(=O)NCC2([NH+]3CCCC3)CCOCC2)=N1	REAL300004460241	0	47	0.0	-52.21	347.90	5.29	-46.92
CC(SC1=CC=CC=C1C(=O)NCC1([NH+]2CCCC2)CCOCC1)C(=O)[O-]	REAL300004460242	0	55	0.0	-78.09	404.30	8.83	-69.26
O=C([O-])C1=CC=C(CCC(=O)NCC2([NH+]3CCCC3)CCOCC2)C=C1	REAL300004460243	0	54	0.0	-78.00	395.75	8.49	-69.51
O=C([O-])C1=CC(C(=O)NCC2([NH+]3CCCC3)CCOCC2)=CC=N1	REAL300004460244	0	47	0.0	-86.77	345.87	5.25	-81.52
O=C([O-])C1=CC=C(C=CC(=O)NCC2([NH+]3CCCC3)CCOCC2)C=C1	REAL300004460245	0	52	0.0	-78.25	384.21	8.19	-70.06
O=C([O-])C1=CC(C(=O)NCC2([NH+]3CCCC3)CCOCC2)=CC([N+](=O)[O-])=C1	REAL300004460246	0	50	0.0	-75.33	377.94	7.66	-67.67
O=C([O-])C1=CC(C(=O)NCC2([NH+]3CCCC3)CCOCC2)=CC([N+](=O)[O-])=C1	REAL300004460247	0	50	0.0	-75.33	377.94	7.66	-67.67
O=C([O-])C1=NN(C2=CC=CC=C2)C(C(=O)NCC2([NH+]3CCCC3)CCOCC2)=C1	REAL300004460248	0	55	0.0	-70.03	408.14	8.04	-61.99
O=C([O-])C1=CC=C(C(=O)NCC2([NH+]3CCCC3)CCOCC2)O1	REAL300004460249	0	45	0.0	-55.94	336.22	5.41	-50.53
O=C([O-])C1=CC=CC=C1CCC(=O)NCC1([NH+]2CCCC2)CCOCC1	REAL300004460250	0	54	0.0	-61.24	387.08	8.20	-53.04
CC1=CC(C(=O)NCC2([NH+]3CCCC3)CCOCC2)=CC(C)=C1OCC(=O)[O-]	REAL300004460251	0	58	0.0	-76.56	422.57	8.73	-67.83
O=C([O-])C1=CC(CC(=O)NCC2([NH+]3CCCC3)CCOCC2)=CC=C1	REAL300004460252	0	51	0.0	-80.75	374.36	7.67	-73.08
O=C([O-])C1CCCC(C(=O)NCC2([NH+]3CCCC3)CCOCC2)C1	REAL300004460253	0	54	0.0	-82.87	368.74	7.05	-75.82
O=C([O-])C1=CC=C(C(=O)NCC2([NH+]3CCCC3)CCOCC2)C=N1	REAL300004460254	0	47	0.0	-72.01	345.66	5.23	-66.78
O=C([O-])C1=CC=C(C(=O)NCC2([NH+]3CCCC3)CCOCC2)N=C1	REAL300004460255	0	47	0.0	-60.16	347.18	5.27	-54.89
CC(C)(CC(=O)[O-])CC(=O)NCC1([NH+]2CCCC2)CCOCC1	REAL300004460256	0	53	0.0	-71.38	359.03	6.42	-64.96
O=C([O-])C1=CC=C(C(=O)NCC2([NH+]3CCCC3)CCOCC2)C(F)=C1	REAL300004460257	0	48	0.0	-73.88	354.30	7.08	-66.80
O=C([O-])C1=CN=C(C(=O)NCC2([NH+]3CCCC3)CCOCC2)C=N1	REAL300004460258	0	46	0.0	-63.44	342.77	3.41	-60.03
O=C([O-])[C@H]1CC[C@H](C(=O)NCC2([NH+]3CCCC3)CCOCC2)CC1	REAL300004460259	0	54	0.0	-72.41	367.11	8.42	-63.99
O=C([O-])C1CCC(C(=O)NCC2([NH+]3CCCC3)CCOCC2)CC1	REAL300004460260	0	54	0.0	-72.77	375.82	7.24	-65.53
O=C([O-])C1=CC=C(CC(=O)NCC2([NH+]3CCCC3)CCOCC2)C=C1	REAL300004460261	0	51	0.0	-86.76	374.36	7.68	-79.08
O=C([O-])C1=CN(CC(=O)NCC2([NH+]3CCCC3)CCOCC2)N=N1	REAL300004460262	0	47	0.0	-87.73	351.51	3.66	-84.07
CC1=NC(C(=O)NCC2([NH+]3CCCC3)CCOCC2)=CC=C1C(=O)[O-]	REAL300004460263	0	50	0.0	-60.12	363.55	5.78	-54.34
O=C([O-])C1=CC=C(C(=O)NCC2([NH+]3CCCC3)CCOCC2)C=C1	REAL300004460264	0	48	0.0	-73.13	349.68	7.01	-66.12
O=C([O-])[C@@H]1CC[C@H](C(=O)NCC2([NH+]3CCCC3)CCOCC2)C1	REAL300004460265	0	51	0.0	-79.52	356.82	6.58	-72.94
O=C([O-])CC1=CC=CC(C(=O)NCC2([NH+]3CCCC3)CCOCC2)=C1	REAL300004460266	0	51	0.0	-75.94	371.97	7.77	-68.17
O=C([O-])CC1=C(C(=O)NCC2([NH+]3CCCC3)CCOCC2)C=CO1	REAL300004460267	0	48	0.0	-72.43	352.24	5.92	-66.51
CC1=COC(CC(=O)[O-])=C1C(=O)NCC1([NH+]2CCCC2)CCOCC1	REAL300004460268	0	51	0.0	-44.29	379.09	6.55	-37.74
O=C([O-])C1=CC=NC(C(=O)NCC2([NH+]3CCCC3)CCOCC2)=C1	REAL300004460269	0	47	0.0	-69.21	347.38	5.29	-63.92
O=C([O-])C12CC(C(=O)NCC3([NH+]4CCCC4)CCOCC3)(C1)C2	REAL300004460270	0	49	0.0	-69.49	353.13	6.55	-62.94
O=C([O-])C1(C(=O)NCC2([NH+]3CCCC3)CCOCC2)CCC1	REAL300004460271	0	48	0.0	-49.27	336.23	5.99	-43.28
O=C(CC1CCC(C(=O)[O-])CC1)NCC1([NH+]2CCCC2)CCOCC1	REAL300004460272	0	57	0.0	-80.58	394.48	7.93	-72.65
O=C([O-])C12CCC(C(=O)NCC3([NH+]4CCCC4)CCOCC3)(CC1)C2	REAL300004460273	0	55	0.0	-82.20	383.75	7.36	-74.84
O=C([O-])C12CCC(C(=O)NCC3([NH+]4CCCC4)CCOCC3)(CC1)CC2	REAL300004460274	0	58	0.0	-75.85	393.25	7.90	-67.95
CC(C)(CC(=O)[O-])CC(=O)NCC1([NH+]2CCCC2)CCOCC1	REAL300004460275	0	53	0.0	-71.38	359.03	6.42	-64.96
CC(CC(=O)[O-])CC(=O)NCC1([NH+]2CCCC2)CCOCC1	REAL300004460276	0	50	0.0	-72.78	349.28	6.04	-66.74
O=C([O-])C1=C2N=CC=C(C(=O)NCC3([NH+]4CCCC4)CCOCC3)N2N=C1	REAL300004460277	0	50	0.0	-68.66	371.71	6.30	-62.36
O=C([O-])CC1=C(C(=O)NCC2([NH+]3CCCC3)CCOCC2)NC2=CC=CC=C21	REAL300004460278	0	55	0.0	-80.94	401.91	7.72	-73.22
O=C([O-])C1=CC(C(=O)NCC2([NH+]3CCCC3)CCOCC2)=NO1	REAL300004460279	0	44	0.0	-58.71	330.65	4.57	-54.14
O=C([O-])C1(C(=O)NCC2([NH+]3CCCC3)CCOCC2)CCCC1	REAL300004460280	0	51	0.0	-52.84	353.99	6.67	-46.17
CC1=C(C(=O)NCC2([NH+]3CCCC3)CCOCC2)C=C(C(=O)[O-])O1	REAL300004460281	0	48	0.0	-62.01	352.91	6.17	-55.84
CC1=C(C(=O)[O-])OC(C(=O)NCC2([NH+]3CCCC3)CCOCC2)=C1	REAL300004460282	0	48	0.0	-55.97	354.23	5.97	-50.00
O=C([O-])C1=CN(CC(=O)NCC2([NH+]3CCCC3)CCOCC2)N=C1	REAL300004460283	0	48	0.0	-83.07	356.41	5.15	-77.92
O=C([O-])C=CC1=CC=C(C(=O)NCC2([NH+]3CCCC3)CCOCC2)O1	REAL300004460284	0	49	0.0	-61.07	369.34	6.60	-54.47
O=C([O-])C1(C(=O)NCC2([NH+]3CCCC3)CCOCC2)CC2(CCC2)C1	REAL300004460285	0	55	0.0	-48.37	380.57	7.71	-40.66
O=C([O-])COC1=CC=C(C(=O)NCC2([NH+]3CCCC3)CCOCC2)C=C1	REAL300004460286	0	52	0.0	-73.86	380.69	7.28	-66.58
O=C([O-])CSCCC(=O)NCC1([NH+]2CCCC2)CCOCC1	REAL300004460287	0	48	0.0	-69.72	359.71	6.18	-63.54
O=C([O-])C1=CC=C(C(=O)NCC2([NH+]3CCCC3)CCOCC2)N=C1	REAL300004460288	0	47	0.0	-60.16	347.18	5.27	-54.89
O=C([O-])COCC(=O)NCC1([NH+]2CCCC2)CCOCC1	REAL300004460289	0	45	0.0	-75.71	328.81	4.84	-70.87
CN1N=C(C(=O)[O-])C=C1C(=O)NCC1([NH+]2CCCC2)CCOCC1	REAL300004460290	0	48	0.0	-82.32	348.63	4.94	-77.38
C[C@@H]1C[C@H](C(=O)NCC2([NH+]3CCCC3)CCOCC2)O[C@H]1C(=O)[O-]	REAL300004460291	0	52	0.0	-77.41	372.00	6.53	-70.88
CC(C)(CCC(=O)[O-])C(=O)NCC1([NH+]2CCCC2)CCOCC1	REAL300004460292	0	53	0.0	-77.70	367.65	6.55	-71.15
O=C([O-])CC1=CC=C(C(=O)NCC2([NH+]3CCCC3)CCOCC2)C=C1	REAL300004460293	0	51	0.0	-68.94	371.87	7.77	-61.17
O=C([O-])C=CC1=CC=C(C(=O)NCC2([NH+]3CCCC3)CCOCC2)C=C1	REAL300004460294	0	52	0.0	-79.18	381.77	8.29	-70.89
O=C(C=CC1=CC(C(=O)[O-])=CO1)NCC1([NH+]2CCCC2)CCOCC1	REAL300004460295	0	49	0.0	-74.01	368.76	6.44	-67.57
O=C([O-])CCC1=CC=CC=C1C(=O)NCC1([NH+]2CCCC2)CCOCC1	REAL300004460296	0	54	0.0	-79.56	384.58	8.52	-71.04
O=C([O-])C1=C(COCC(=O)NCC2([NH+]3CCCC3)CCOCC2)OC=N1	REAL300004460297	0	51	0.0	-79.98	382.47	2.75	-77.23
O=C(C=CC1=CC=C(C(=O)[O-])O1)NCC1([NH+]2CCCC2)CCOCC1	REAL300004460298	0	49	0.0	-67.05	370.30	6.81	-60.24
O=C([O-])[C@@H]1CC[C@H](C(=O)NCC2([NH+]3CCCC3)CCOCC2)C1	REAL300004460299	0	51	0.0	-79.52	356.82	6.58	-72.94
CC1=CC=C(C(=O)NCC2([NH+]3CCCC3)CCOCC2)C=C1C(=O)[O-]	REAL300004460300	0	51	0.0	-82.51	365.64	7.53	-74.98
O=C([O-])C1=CN=CC(C(=O)NCC2([NH+]3CCCC3)CCOCC2)=C1	REAL300004460301	0	47	0.0	-75.37	344.94	5.22	-70.15
CC1=NC=C(C(=O)[O-])C=C1C(=O)NCC1([NH+]2CCCC2)CCOCC1	REAL300004460302	0	50	0.0	-55.22	361.11	5.84	-49.38
O=C([O-])C1=NN(CC(=O)NCC2([NH+]3CCCC3)CCOCC2)C=C1	REAL300004460303	0	48	0.0	-95.61	355.76	5.17	-90.44
O=C([O-])C1=NN(CCCC(=O)NCC2([NH+]3CCCC3)CCOCC2)C=C1	REAL300004460304	0	54	0.0	-94.94	399.37	6.54	-88.40
O=C([O-])[C@@H]1CC[C@@H]1C(=O)NCC1([NH+]2CCCC2)CCOCC1	REAL300004460305	0	48	0.0	-64.09	337.43	5.95	-58.14
O=C([O-])CC[C@@H]1CC[C@H](C(=O)NCC2([NH+]3CCCC3)CCOCC2)O1	REAL300004460306	0	55	0.0	-81.42	393.37	6.94	-74.48
O=C(CC[C@@H]1C[C@H](C(=O)[O-])CO1)NCC1([NH+]2CCCC2)CCOCC1	REAL300004460307	0	55	0.0	-74.57	392.49	5.81	-68.76
O=C([O-])[C@@H]1CC[C@@H]1C(=O)NCC1([NH+]2CCCC2)CCOCC1	REAL300004460308	0	48	0.0	-64.09	337.43	5.95	-58.14
CC1=C(C(=O)NCC2([NH+]3CCCC3)CCOCC2)OC(C(=O)[O-])=C1	REAL300004460309	0	48	0.0	-56.12	354.02	6.09	-50.03
O=C([O-])[C@H]1C2C=CC(CC2)[C@H]1C(=O)NCC1([NH+]2CCCC2)CCOCC1	REAL300004460310	0	56	0.0	-46.33	371.70	8.31	-38.02
CC(C)C(C(=O)[O-])C(=O)NCC1([NH+]2CCCC2)CCOCC1	REAL300004460311	0	50	0.0	-41.44	345.32	6.09	-35.35
O=C([O-])[C@@H]1CCCC[C@@H]1C(=O)NCC1([NH+]2CCCC2)CCOCC1	REAL300004460312	0	54	0.0	-69.62	363.08	7.76	-61.86
O=C(CN1CCCC(C(=O)[O-])C1)NCC1([NH+]2CCCC2)CCOCC1	REAL300004460313	1	56	0.0	-71.46	389.67	5.08	-66.38
O=C([O-])C1(C(=O)NCC2([NH+]3CCCC3)CCOCC2)CC1C1=CC=CC=C1	REAL300004460314	0	55	0.0	-41.02	390.27	9.12	-31.90
O=C([O-])CC1=C(C(=O)NCC2([NH+]3CCCC3)CCOCC2)NC2=CC=CC=C21	REAL300004460315	0	55	0.0	-80.94	401.91	7.72	-73.22
O=C([O-])C1=CN(CC(=O)NCC2([NH+]3CCCC3)CCOCC2)C2=CC=CC=C12	REAL300004460316	0	55	0.0	-96.33	407.70	9.12	-87.21
O=C([O-])C1CC12CC(C(=O)NCC1([NH+]3CCCC3)CCOCC1)C2	REAL300004460317	0	52	0.0	-61.35	372.07	7.35	-54.00
O=C([O-])[C@H]1C[C@@H](C(=O)NCC2([NH+]3CCCC3)CCOCC2)C1	REAL300004460318	0	48	0.0	-72.56	341.79	6.00	-66.56
CC(C)[C@@]1(C(=O)[O-])C[C@@H]1C(=O)NCC1([NH+]2CCCC2)CCOCC1	REAL300004460319	0	54	0.0	-72.23	382.61	7.34	-64.89
CC1=CC=C(C(=O)[O-])C=C1C(=O)NCC1([NH+]2CCCC2)CCOCC1	REAL300004460320	0	51	0.0	-55.48	365.69	7.66	-47.82
CC1(C(=O)[O-])CC(C(=O)NCC2([NH+]3CCCC3)CCOCC2)C1	REAL300004460321	0	51	0.0	-78.25	359.84	6.45	-71.80
O=C([O-])C1=C(C(=O)NCC2([NH+]3CCCC3)CCOCC2)C=CS1	REAL300004460322	0	45	0.0	-76.70	337.22	6.94	-69.76
O=C([O-])C1=NNC(C(=O)NCC2([NH+]3CCCC3)CCOCC2)=C1	REAL300004460323	0	45	0.0	-77.11	333.65	3.43	-73.68
CC1=C(C(=O)[O-])C=NC=C1C(=O)NCC1([NH+]2CCCC2)CCOCC1	REAL300004460324	0	50	0.0	-73.01	355.18	5.74	-67.27
CCCC(C(=O)[O-])C(=O)NCC1([NH+]2CCCC2)CCOCC1	REAL300004460325	0	50	0.0	-45.56	356.17	6.21	-39.35
CC1=CC(C(=O)[O-])=CC=C1C(=O)NCC1([NH+]2CCCC2)CCOCC1	REAL300004460326	0	51	0.0	-73.29	365.74	7.68	-65.61
O=C([O-])C1=CC=C(C(=O)NCC2([NH+]3CCCC3)CCOCC2)C(Cl)=C1	REAL300004460327	0	48	0.0	-72.35	362.26	7.51	-64.84
O=C([O-])C1CC2(C1)CC(C(=O)NCC1([NH+]3CCCC3)CCOCC1)C2	REAL300004460328	0	55	0.0	-76.20	390.63	7.86	-68.34
COC1=CC(C(=O)[O-])=NC(C(=O)NCC2([NH+]3CCCC3)CCOCC2)=C1	REAL300004460329	0	51	0.0	-50.77	377.63	4.61	-46.16
CN1C(C(=O)[O-])=CC=C1C(=O)NCC1([NH+]2CCCC2)CCOCC1	REAL300004460330	0	49	0.0	-63.31	349.71	6.42	-56.89
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O=C([O-])CCC1=CC=C(C(=O)NCC2([NH+]3CCCC3)CCOCC2)C=C1	REAL300004460332	0	54	0.0	-73.03	393.27	8.58	-64.45
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CN(C(=O)C1=CC=C(C(=O)[O-])C=C1)C1CC[NH+](CC2=CC=CC=C2)CC1	REAL300004460756	0	50	0.0	-79.00	382.97	11.69	-67.31
CN(C(=O)C1=CC=CC(OCC(=O)[O-])=C1)C1CC[NH+](CC2=CC=CC=C2)CC1	REAL300004460757	0	54	0.0	-83.22	414.02	11.96	-71.26
CN(C(=O)C1=CC=CC(C(=O)[O-])=C1)C1CC[NH+](CC2=CC=CC=C2)CC1	REAL300004460758	0	50	0.0	-88.99	382.10	11.65	-77.34
CN(C(=O)C1=CC=C(C(=O)[O-])S1)C1CC[NH+](CC2=CC=CC=C2)CC1	REAL300004460759	0	47	0.0	-76.21	375.58	10.75	-65.46
CN(C(=O)C1=CC=CC(C(=O)[O-])=N1)C1CC[NH+](CC2=CC=CC=C2)CC1	REAL300004460760	0	49	0.0	-67.59	381.67	10.90	-56.69
CN(C(=O)CCC1=CC=C(C(=O)[O-])C=C1)C1CC[NH+](CC2=CC=CC=C2)CC1	REAL300004460761	0	56	0.0	-81.66	432.19	13.55	-68.11
CN(C(=O)C1=CC=NC(C(=O)[O-])=C1)C1CC[NH+](CC2=CC=CC=C2)CC1	REAL300004460762	0	49	0.0	-89.34	379.62	9.93	-79.41
CN(C(=O)C=CC1=CC=C(C(=O)[O-])C=C1)C1CC[NH+](CC2=CC=CC=C2)CC1	REAL300004460763	0	54	0.0	-81.57	419.81	13.25	-68.32
CN(C(=O)C1=CC(C(=O)[O-])=CC([N+](=O)[O-])=C1)C1CC[NH+](CC2=CC=CC=C2)CC1	REAL300004460764	0	52	0.0	-67.94	412.71	12.38	-55.56
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CN(C(=O)CC1=CC=CC(C(=O)[O-])=C1)C1CC[NH+](CC2=CC=CC=C2)CC1	REAL300004460768	0	53	0.0	-85.46	410.73	12.73	-72.73
CN(C(=O)C1(C(=O)[O-])CC1)C1CC[NH+](CC2=CC=CC=C2)CC1	REAL300004460769	0	47	0.0	-66.76	359.04	10.20	-56.56
CN(C(=O)C1(C(=O)[O-])CC1)C1CC[NH+](CC2=CC=CC=C2)CC1	REAL300004460770	0	47	0.0	-66.76	359.04	10.20	-56.56
CN(C(=O)C1CCCC(C(=O)[O-])C1)C1CC[NH+](CC2=CC=CC=C2)CC1	REAL300004460771	0	56	0.0	-95.18	400.55	11.77	-83.41
CN(C(=O)C1=CC=C(C(=O)[O-])N=C1)C1CC[NH+](CC2=CC=CC=C2)CC1	REAL300004460772	0	49	0.0	-82.52	380.20	9.93	-72.59
CN(C(=O)C1=CC=C(C(=O)[O-])C=N1)C1CC[NH+](CC2=CC=CC=C2)CC1	REAL300004460773	0	49	0.0	-70.56	380.94	10.93	-59.63
CN(C(=O)CC(C)(C)CC(=O)[O-])C1CC[NH+](CC2=CC=CC=C2)CC1	REAL300004460774	0	55	0.0	-75.73	395.28	11.50	-64.23
CN(C(=O)C1=CC=C(C(=O)[O-])C=C1F)C1CC[NH+](CC2=CC=CC=C2)CC1	REAL300004460775	0	50	0.0	-78.05	390.99	11.76	-66.29
CN(C(=O)C1=CN=C(C(=O)[O-])C=N1)C1CC[NH+](CC2=CC=CC=C2)CC1	REAL300004460776	0	48	0.0	-73.15	376.20	9.10	-64.05
CN(C(=O)[C@H]1CC[C@H](C(=O)[O-])CC1)C1CC[NH+](CC2=CC=CC=C2)CC1	REAL300004460777	0	56	0.0	-78.15	406.97	11.95	-66.20
CN(C(=O)C1CCC(C(=O)[O-])CC1)C1CC[NH+](CC2=CC=CC=C2)CC1	REAL300004460778	0	56	0.0	-92.95	399.49	11.81	-81.14
CN(C(=O)CC1=CC=C(C(=O)[O-])C=C1)C1CC[NH+](CC2=CC=CC=C2)CC1	REAL300004460779	0	53	0.0	-86.71	410.79	12.74	-73.97
CN(C(=O)CN1C=C(C(=O)[O-])N=N1)C1CC[NH+](CC2=CC=CC=C2)CC1	REAL300004460780	0	49	0.0	-88.29	387.88	8.68	-79.61
CC1=NC(C(=O)N(C)C2CC[NH+](CC3=CC=CC=C3)CC2)=CC=C1C(=O)[O-]	REAL300004460781	0	52	0.0	-70.98	397.24	11.43	-59.55
CN(C(=O)C1=CC=C(C(=O)[O-])C=C1)C1CC[NH+](CC2=CC=CC=C2)CC1	REAL300004460782	0	50	0.0	-79.00	382.97	11.69	-67.31
CN(C(=O)[C@H]1CC[C@@H](C(=O)[O-])C1)C1CC[NH+](CC2=CC=CC=C2)CC1	REAL300004460783	0	53	0.0	-91.00	391.53	11.41	-79.59
CN(C(=O)C1=CC=CC(CC(=O)[O-])=C1)C1CC[NH+](CC2=CC=CC=C2)CC1	REAL300004460784	0	53	0.0	-81.86	404.27	12.43	-69.43
CN(C(=O)C1=C(CC(=O)[O-])OC=C1)C1CC[NH+](CC2=CC=CC=C2)CC1	REAL300004460785	0	50	0.0	-80.80	383.22	10.67	-70.13
CC1=COC(CC(=O)[O-])=C1C(=O)N(C)C1CC[NH+](CC2=CC=CC=C2)CC1	REAL300004460786	0	53	0.0	-78.27	415.72	11.57	-66.70
CN(C(=O)C1=CC(C(=O)[O-])=CC=N1)C1CC[NH+](CC2=CC=CC=C2)CC1	REAL300004460787	0	49	0.0	-77.30	380.79	10.98	-66.32
CN(C(=O)C12CC(C(=O)[O-])(C1)C2)C1CC[NH+](CC2=CC=CC=C2)CC1	REAL300004460788	0	51	0.0	-76.87	384.20	11.39	-65.48
CN(C(=O)C1(C(=O)[O-])CCC1)C1CC[NH+](CC2=CC=CC=C2)CC1	REAL300004460789	0	50	0.0	-63.04	365.66	10.61	-52.43
CN(C(=O)C(C)(C)C(=O)[O-])C1CC[NH+](CC2=CC=CC=C2)CC1	REAL300004460790	0	49	0.0	-88.90	353.87	10.59	-78.31
CN(C(=O)CC1CCC(C(=O)[O-])CC1)C1CC[NH+](CC2=CC=CC=C2)CC1	REAL300004460791	0	59	0.0	-81.69	430.92	13.01	-68.68
CN(C(=O)C12CCC(C(=O)[O-])(CC1)C2)C1CC[NH+](CC2=CC=CC=C2)CC1	REAL300004460792	0	57	0.0	-85.60	411.58	12.14	-73.46
CN(C(=O)C12CCC(C(=O)[O-])(CC1)CC2)C1CC[NH+](CC2=CC=CC=C2)CC1	REAL300004460793	0	60	0.0	-79.53	418.37	12.27	-67.26
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CN(C(=O)CCCC(=O)[O-])C1CC[NH+](CC2=CC=CC=C2)CC1	REAL300004460795	0	49	0.0	-78.87	372.93	10.67	-68.20
CC(CC(=O)[O-])CC(=O)N(C)C1CC[NH+](CC2=CC=CC=C2)CC1	REAL300004460796	0	52	0.0	-77.65	385.53	11.12	-66.53
CN(C(=O)C1=CC=NC2=C(C(=O)[O-])C=NN21)C1CC[NH+](CC2=CC=CC=C2)CC1	REAL300004460797	0	52	0.0	-94.21	414.95	10.76	-83.45
CN(C(=O)C1=NOC(C(=O)[O-])=C1)C1CC[NH+](CC2=CC=CC=C2)CC1	REAL300004460798	0	46	0.0	-69.38	364.78	9.90	-59.48
CN(C(=O)C1(C(=O)[O-])CCCC1)C1CC[NH+](CC2=CC=CC=C2)CC1	REAL300004460799	0	53	0.0	-63.33	381.68	11.21	-52.12
CC1=C(C(=O)N(C)C2CC[NH+](CC3=CC=CC=C3)CC2)C=C(C(=O)[O-])O1	REAL300004460800	0	50	0.0	-73.95	386.66	10.94	-63.01
CC1=C(C(=O)[O-])OC(C(=O)N(C)C2CC[NH+](CC3=CC=CC=C3)CC2)=C1	REAL300004460801	0	50	0.0	-69.63	388.22	11.08	-58.55
CN(C(=O)CN1C=C(C(=O)[O-])C=N1)C1CC[NH+](CC2=CC=CC=C2)CC1	REAL300004460802	0	50	0.0	-84.91	392.79	10.16	-74.75
CN(C(=O)C1=CC=C(C=CC(=O)[O-])O1)C1CC[NH+](CC2=CC=CC=C2)CC1	REAL300004460803	0	51	0.0	-72.23	402.92	11.73	-60.50
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CN(C(=O)CCSCC(=O)[O-])C1CC[NH+](CC2=CC=CC=C2)CC1	REAL300004460806	0	50	0.0	-74.94	395.95	11.26	-63.68
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C[C@@H]1C[C@H](C(=O)N(C)C2CC[NH+](CC3=CC=CC=C3)CC2)O[C@H]1C(=O)[O-]	REAL300004460810	0	54	0.0	-84.76	404.25	11.40	-73.36
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CN(C(=O)C=CC1=CC=C(C(=O)[O-])N=C1)C1CC[NH+](CC2=CC=CC=C2)CC1	REAL300004460872	0	53	0.0	-83.11	415.59	11.47	-71.64
C=C1CCC1(C(=O)[O-])C(=O)N(C)C1CC[NH+](CC2=CC=CC=C2)CC1	REAL300004460873	0	51	0.0	-66.75	381.87	11.05	-55.70
CN(C(=O)C1=CC(C(=O)[O-])=CS1)C1CC[NH+](CC2=CC=CC=C2)CC1	REAL300004460874	0	47	0.0	-87.86	374.51	10.61	-77.25
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CC(C)[C@]1(C(=O)N(C)C2CC[NH+](CC3=CC=CC=C3)CC2)C[C@H]1C(=O)[O-]	REAL300004460876	0	56	0.0	-78.51	402.88	12.72	-65.79
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COCCN(CC[NH+](C)C)C(=O)C1=CC=C(C(=O)[O-])S1	REAL300004460883	0	40	0.0	-68.96	330.64	6.18	-62.78
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COCCN(CC[NH+](C)C)C(=O)[C@H]1C[C@@H](C)[C@H](C(=O)[O-])O1	REAL300004460916	0	47	0.0	-83.51	356.64	7.16	-76.35
COCCN(CC[NH+](C)C)C(=O)C1=CC=C(CC(=O)[O-])C=C1	REAL300004460917	0	46	0.0	-64.42	358.85	8.12	-56.30
COCCN(CC[NH+](C)C)C(=O)C1=CC=C(C=CC(=O)[O-])C=C1	REAL300004460918	0	47	0.0	-72.75	368.98	8.61	-64.14
COCCN(CC[NH+](C)C)C(=O)C=CC1=CC(C(=O)[O-])=CO1	REAL300004460919	0	44	0.0	-71.19	362.49	7.18	-64.01
COCCN(CC[NH+](C)C)C(=O)C1=CC=CC=C1CCC(=O)[O-]	REAL300004460920	0	49	0.0	-73.63	380.22	8.78	-64.85
COCCN(CC[NH+](C)C)C(=O)COCC1=C(C(=O)[O-])N=CO1	REAL300004460921	0	46	0.0	-81.88	375.20	3.47	-78.41
COCCN(CC[NH+](C)C)C(=O)C=CC1=CC=C(C(=O)[O-])O1	REAL300004460922	0	44	0.0	-68.13	364.06	7.55	-60.58
COCCN(CC[NH+](C)C)C(=O)C1=CC=C(C)C(C(=O)[O-])=C1	REAL300004460923	0	46	0.0	-62.60	352.82	7.87	-54.73
COCCN(CC[NH+](C)C)C(=O)C1=CC(C(=O)[O-])=CN=C1C	REAL300004460924	0	45	0.0	-61.14	358.27	6.21	-54.93
COCCN(CC[NH+](C)C)C(=O)CCCN1C=CC(C(=O)[O-])=N1	REAL300004460925	0	49	0.0	-85.61	392.27	7.25	-78.36
COCCN(CC[NH+](C)C)C(=O)[C@H]1CC[C@@H](CCC(=O)[O-])O1	REAL300004460926	0	50	0.0	-95.48	378.35	7.66	-87.82
COCCN(CC[NH+](C)C)C(=O)CC[C@@H]1C[C@H](C(=O)[O-])CO1	REAL300004460927	0	50	0.0	-67.63	385.25	6.52	-61.11
COCCN(CC[NH+](C)C)C(=O)[C@@H]1C2C=CC(CC2)[C@@H]1C(=O)[O-]	REAL300004460928	0	51	0.0	-76.73	366.10	8.96	-67.77
COCCN(CC[NH+](C)C)C(=O)[C@H]1CCCC[C@H]1C(=O)[O-]	REAL300004460929	0	49	0.0	-61.31	358.68	8.14	-53.17
COCCN(CC[NH+](C)C)C(=O)C1(C(=O)[O-])CC1C1=CC=CC=C1	REAL300004460931	0	50	0.0	-60.40	381.02	9.18	-51.22
COCCN(CC[NH+](C)C)C(=O)C1=C(CC(=O)[O-])C2=CC=CC=C2N1	REAL300004460932	0	50	0.0	-65.88	397.03	8.14	-57.74
COCCN(CC[NH+](C)C)C(=O)CN1C=C(C(=O)[O-])C2=CC=CC=C21	REAL300004460933	0	50	0.0	-85.24	400.62	9.78	-75.46
COCCN(CC[NH+](C)C)C(=O)[C@H]1C[C@]1(C(=O)[O-])C(C)C	REAL300004460934	0	49	0.0	-75.74	368.31	8.36	-67.38
COCCN(CC[NH+](C)C)C(=O)C1=CC(C(=O)[O-])=CC=C1C	REAL300004460935	0	46	0.0	-70.42	362.58	8.03	-62.39
COCCN(CC[NH+](C)C)C(=O)C1=C(C(=O)[O-])SC=C1	REAL300004460936	0	40	0.0	-75.10	332.55	7.33	-67.77
COCCN(CC[NH+](C)C)C(=O)C1=CN=CC(C(=O)[O-])=C1C	REAL300004460937	0	45	0.0	-62.53	351.33	6.08	-56.45
COCCN(CC[NH+](C)C)C(=O)C1=CC=C(C(=O)[O-])C=C1C	REAL300004460938	0	46	0.0	-63.59	361.67	8.04	-55.55
COCCN(CC[NH+](C)C)C(=O)C1=CC=C(C(=O)[O-])C=C1Cl	REAL300004460939	0	43	0.0	-66.55	349.82	7.87	-58.68
COCCN(CC[NH+](C)C)C(=O)C1CC2(CC(C(=O)[O-])C2)C1	REAL300004460940	0	50	0.0	-72.51	382.10	8.49	-64.02
COCCN(CC[NH+](C)C)C(=O)C1=CC(OC)=CC(C(=O)[O-])=N1	REAL300004460941	0	46	0.0	-58.22	367.85	6.10	-52.12
COCCN(CC[NH+](C)C)C(=O)C1=CC=C(CCC(=O)[O-])C=C1	REAL300004460942	0	49	0.0	-67.88	380.49	8.91	-58.97
COCCN(CC[NH+](C)C)C(=O)C1CC2(C1)C(C(=O)[O-])C2(F)F	REAL300004460943	0	47	0.0	-68.57	370.90	8.81	-59.76
COCCN(CC[NH+](C)C)C(=O)C1=CSC(C(=O)[O-])=N1	REAL300004460944	0	39	0.0	-57.14	329.79	5.54	-51.60
COCCN(CC[NH+](C)C)C(=O)C1=C(C)SC(C(=O)[O-])=C1	REAL300004460945	0	43	0.0	-72.24	345.68	7.21	-65.03
COCCN(CC[NH+](C)C)C(=O)C1=CC2=C(SC(C(=O)[O-])=C2)S1	REAL300004460946	0	43	0.0	-76.04	366.47	7.55	-68.49
COCCN(CC[NH+](C)C)C(=O)C1=CC(OC)=CC(C(=O)[O-])=C1Cl	REAL300004460947	0	47	0.0	-73.26	384.11	7.14	-66.12
COCCN(CC[NH+](C)C)C(=O)C1=C(F)C=CC(C(=O)[O-])=C1C	REAL300004460948	0	46	0.0	-61.05	363.66	7.84	-53.21
COCCN(CC[NH+](C)C)C(=O)C1=CC2=C(C(=O)[O-])C=CC=C2S1	REAL300004460949	0	46	0.0	-80.53	371.45	8.26	-72.27
COCCN(CC[NH+](C)C)C(=O)CCC1=CC=CN=C1C(=O)[O-]	REAL300004460950	0	48	0.0	-74.49	375.71	7.17	-67.32
COCCN(CC[NH+](C)C)C(=O)C12CC(C(=O)[O-])(C1)CO2	REAL300004460951	0	45	0.0	-65.45	347.95	5.40	-60.05
COCCN(CC[NH+](C)C)C(=O)/C=C/C1=CC=C(C(=O)[O-])C=C1	REAL300004460952	0	47	0.0	-75.03	377.98	8.95	-66.08
COCCN(CC[NH+](C)C)C(=O)C1(C(=O)[O-])CC2(CCC2)C1	REAL300004460953	0	50	0.0	-47.26	364.03	7.62	-39.64
COCCN(CC[NH+](C)C)C(=O)C1=CC2=C(N1)C(C(=O)[O-])=CS2	REAL300004460954	0	44	0.0	-65.47	361.47	7.26	-58.21
COCCN(CC[NH+](C)C)C(=O)C1=CC2=C(C=C(C(=O)[O-])S2)N1	REAL300004460955	0	44	0.0	-73.64	362.82	7.27	-66.37
COCCN(CC[NH+](C)C)C(=O)C1=CC2=C(N1)C(C(=O)[O-])=CO2	REAL300004460956	0	44	0.0	-66.71	353.90	6.25	-60.46
COCCN(CC[NH+](C)C)C(=O)C1=CC=CC(C(=O)[O-])=C1C	REAL300004460957	0	46	0.0	-69.57	356.76	7.99	-61.58
COCCN(CC[NH+](C)C)C(=O)C=CC1=CC=C(C(=O)[O-])N=C1	REAL300004460958	0	46	0.0	-77.64	373.76	7.15	-70.49
COCCN(CC[NH+](C)C)C(=O)C1=CC(C(=O)[O-])=CS1	REAL300004460959	0	40	0.0	-78.63	329.53	6.01	-72.62
COCCN(CC[NH+](C)C)C(=O)[C@@H]1[C@H]2CC[C@H](O2)[C@@H]1C(=O)[O-]	REAL300004460960	0	48	0.0	-81.52	358.57	6.45	-75.07
COCCN(CC[NH+](C)C)C(=O)C1=CC=CC2=C(C(=O)[O-])C=CC=C12	REAL300004460961	0	49	0.0	-76.96	382.57	9.55	-67.41
COCCN(CC[NH+](C)C)C(=O)[C@@]1(C(C)C)C[C@H]1C(=O)[O-]	REAL300004460962	0	49	0.0	-59.73	356.49	7.45	-52.28
COCCN(CC[NH+](C)C)C(=O)CC1=CC=C(C(=O)[O-])C=C1C	REAL300004460963	0	49	0.0	-80.90	383.92	8.84	-72.06
COCCN(CC[NH+](C)C)C(=O)CC1=CC(C(=O)[O-])=CS1	REAL300004460964	0	43	0.0	-78.70	358.77	7.51	-71.19
COCCN(CC[NH+](C)C)C(=O)CC1=CC=C(C(=O)[O-])C(F)=C1	REAL300004460965	0	46	0.0	-83.22	371.81	8.42	-74.80
COCCN(CC[NH+](C)C)C(=O)C1=C2CCCCC2=C(C(=O)[O-])S1	REAL300004460966	0	50	0.0	-70.84	384.85	8.55	-62.29
COCCN(CC[NH+](C)C)C(=O)C12CCC(C(=O)[O-])(CC1)CC2	REAL300004460967	0	53	0.0	-72.16	373.41	7.99	-64.17
CC(C1=CC=C(NC(=O)C2=CC=C(C(=O)[O-])C=C2)C=C1)[NH+]1CCOCC1	REAL300004460982	1	48	0.0	-74.48	375.34	9.05	-65.43
CC(C1=CC=C(NC(=O)C2=CC=CC(OCC(=O)[O-])=C2)C=C1)[NH+]1CCOCC1	REAL300004460983	1	52	0.0	-82.07	406.14	9.34	-72.73
CC(C1=CC=C(NC(=O)C2=CC=CC(C(=O)[O-])=C2)C=C1)[NH+]1CCOCC1	REAL300004460984	1	48	0.0	-85.22	375.08	9.06	-76.16
CC(C1=CC=C(NC(=O)C2=CC=C(C(=O)[O-])S2)C=C1)[NH+]1CCOCC1	REAL300004460985	1	45	0.0	-71.12	369.33	8.23	-62.89
CC(C1=CC=C(NC(=O)C2=CC=CC(C(=O)[O-])=N2)C=C1)[NH+]1CCOCC1	REAL300004460986	1	47	0.0	-70.05	373.48	7.34	-62.71
CC(C1=CC=C(NC(=O)CCC2=CC=C(C(=O)[O-])C=C2)C=C1)[NH+]1CCOCC1	REAL300004460987	1	54	0.0	-80.58	421.13	10.54	-70.04
CC(C1=CC=C(NC(=O)C2=CC=NC(C(=O)[O-])=C2)C=C1)[NH+]1CCOCC1	REAL300004460988	1	47	0.0	-87.25	371.14	7.29	-79.96
CC(C1=CC=C(NC(=O)C=CC2=CC=C(C(=O)[O-])C=C2)C=C1)[NH+]1CCOCC1	REAL300004460989	1	52	0.0	-80.05	409.56	10.25	-69.80
CC(C1=CC=C(NC(=O)C2=CC(C(=O)[O-])=CC([N+](=O)[O-])=C2)C=C1)[NH+]1CCOCC1	REAL300004460990	1	50	0.0	-75.46	403.46	9.70	-65.76
CC(C1=CC=C(NC(=O)C2=CC(C(=O)[O-])=CC([N+](=O)[O-])=C2)C=C1)[NH+]1CCOCC1	REAL300004460991	1	50	0.0	-75.46	403.46	9.70	-65.76
CC(C1=CC=C(NC(=O)C2=CC=C(C(=O)[O-])O2)C=C1)[NH+]1CCOCC1	REAL300004460992	1	45	0.0	-67.52	361.80	7.45	-60.07
CC(C1=CC=C(NC(=O)CCC2=CC=CC=C2C(=O)[O-])C=C1)[NH+]1CCOCC1	REAL300004460993	1	54	0.0	-74.78	412.74	10.28	-64.50
CC(C1=CC=C(NC(=O)CC2=CC=CC(C(=O)[O-])=C2)C=C1)[NH+]1CCOCC1	REAL300004460994	1	51	0.0	-83.60	399.74	9.72	-73.88
CC(C1=CC=C(NC(=O)C2(C(=O)[O-])CC2)C=C1)[NH+]1CCOCC1	REAL300004460995	1	45	0.0	-64.34	347.51	7.57	-56.77
CC(C1=CC=C(NC(=O)C2(C(=O)[O-])CC2)C=C1)[NH+]1CCOCC1	REAL300004460996	1	45	0.0	-64.34	347.51	7.57	-56.77
CC(C1=CC=C(NC(=O)C2CCCC(C(=O)[O-])C2)C=C1)[NH+]1CCOCC1	REAL300004460997	1	54	0.0	-83.57	394.75	9.13	-74.44
CC(C1=CC=C(NC(=O)C2=CC=C(C(=O)[O-])N=C2)C=C1)[NH+]1CCOCC1	REAL300004460998	1	47	0.0	-76.85	371.18	7.26	-69.59
CC(C1=CC=C(NC(=O)C2=CC=C(C(=O)[O-])C=N2)C=C1)[NH+]1CCOCC1	REAL300004460999	1	47	0.0	-67.07	372.76	7.34	-59.73
CC(C1=CC=C(NC(=O)CC(C)(C)CC(=O)[O-])C=C1)[NH+]1CCOCC1	REAL300004461000	1	53	0.0	-74.72	384.52	8.49	-66.23
CC(C1=CC=C(NC(=O)C2=CC=C(C(=O)[O-])C=C2F)C=C1)[NH+]1CCOCC1	REAL300004461001	1	48	0.0	-76.33	379.82	9.11	-67.22
CC(C1=CC=C(NC(=O)C2=CN=C(C(=O)[O-])C=N2)C=C1)[NH+]1CCOCC1	REAL300004461002	1	46	0.0	-68.67	368.34	5.48	-63.19
CC(C1=CC=C(NC(=O)[C@H]2CC[C@H](C(=O)[O-])CC2)C=C1)[NH+]1CCOCC1	REAL300004461003	1	54	0.0	-74.81	400.37	9.26	-65.55
CC(C1=CC=C(NC(=O)C2CCC(C(=O)[O-])CC2)C=C1)[NH+]1CCOCC1	REAL300004461004	1	54	0.0	-75.86	401.43	9.30	-66.56
CC(C1=CC=C(NC(=O)CC2=CC=C(C(=O)[O-])C=C2)C=C1)[NH+]1CCOCC1	REAL300004461005	1	51	0.0	-85.67	399.73	9.74	-75.93
CC(C1=CC=C(NC(=O)CN2C=C(C(=O)[O-])N=N2)C=C1)[NH+]1CCOCC1	REAL300004461006	1	47	0.0	-87.87	377.14	5.71	-82.16
CC1=NC(C(=O)NC2=CC=C(C(C)[NH+]3CCOCC3)C=C2)=CC=C1C(=O)[O-]	REAL300004461007	1	50	0.0	-68.42	388.76	7.85	-60.57
CC(C1=CC=C(NC(=O)C2=CC=C(C(=O)[O-])C=C2)C=C1)[NH+]1CCOCC1	REAL300004461008	1	48	0.0	-74.48	375.34	9.05	-65.43
CC(C1=CC=C(NC(=O)[C@H]2CC[C@@H](C(=O)[O-])C2)C=C1)[NH+]1CCOCC1	REAL300004461009	1	51	0.0	-76.82	383.04	8.64	-68.18
CC(C1=CC=C(NC(=O)C2=CC=CC(CC(=O)[O-])=C2)C=C1)[NH+]1CCOCC1	REAL300004461010	1	51	0.0	-76.35	397.54	9.80	-66.55
CC(C1=CC=C(NC(=O)C2=C(CC(=O)[O-])OC=C2)C=C1)[NH+]1CCOCC1	REAL300004461011	1	48	0.0	-76.13	377.81	7.97	-68.16
CC1=COC(CC(=O)[O-])=C1C(=O)NC1=CC=C(C(C)[NH+]2CCOCC2)C=C1	REAL300004461012	1	51	0.0	-65.71	404.64	8.58	-57.13
CC(C1=CC=C(NC(=O)C2=CC(C(=O)[O-])=CC=N2)C=C1)[NH+]1CCOCC1	REAL300004461013	1	47	0.0	-71.24	372.96	7.36	-63.88
CC(C1=CC=C(NC(=O)C23CC(C(=O)[O-])(C2)C3)C=C1)[NH+]1CCOCC1	REAL300004461014	1	49	0.0	-75.04	378.76	8.61	-66.43
CC(C1=CC=C(NC(=O)C2(C(=O)[O-])CCC2)C=C1)[NH+]1CCOCC1	REAL300004461015	1	48	0.0	-65.81	362.42	8.02	-57.79
CC(C1=CC=C(NC(=O)C(C)(C)C(=O)[O-])C=C1)[NH+]1CCOCC1	REAL300004461016	1	47	0.0	-78.76	355.01	8.16	-70.60
CC(C1=CC=C(NC(=O)CC2CCC(C(=O)[O-])CC2)C=C1)[NH+]1CCOCC1	REAL300004461017	1	57	0.0	-77.67	420.16	9.98	-67.69
CC(C1=CC=C(NC(=O)C23CCC(C(=O)[O-])(CC2)C3)C=C1)[NH+]1CCOCC1	REAL300004461018	1	55	0.0	-73.76	408.70	9.44	-64.32
CC(C1=CC=C(NC(=O)C23CCC(C(=O)[O-])(CC2)CC3)C=C1)[NH+]1CCOCC1	REAL300004461019	1	58	0.0	-77.36	418.65	9.94	-67.42
CC(C1=CC=C(NC(=O)CC(C)(C)CC(=O)[O-])C=C1)[NH+]1CCOCC1	REAL300004461020	1	53	0.0	-74.72	384.52	8.49	-66.23
CC(C1=CC=C(NC(=O)CCCC(=O)[O-])C=C1)[NH+]1CCOCC1	REAL300004461021	1	47	0.0	-78.45	362.17	7.67	-70.78
CC(CC(=O)[O-])CC(=O)NC1=CC=C(C(C)[NH+]2CCOCC2)C=C1	REAL300004461022	1	50	0.0	-77.06	374.77	8.12	-68.94
CC(C1=CC=C(NC(=O)C2=CC=NC3=C(C(=O)[O-])C=NN32)C=C1)[NH+]1CCOCC1	REAL300004461023	1	50	0.0	-81.23	396.88	8.36	-72.87
CC(C1=CC=C(NC(=O)C2=NOC(C(=O)[O-])=C2)C=C1)[NH+]1CCOCC1	REAL300004461024	1	44	0.0	-66.95	356.23	6.63	-60.32
CC(C1=CC=C(NC(=O)C2(C(=O)[O-])CCCC2)C=C1)[NH+]1CCOCC1	REAL300004461025	1	51	0.0	-67.59	379.56	8.65	-58.94
CC1=C(C(=O)NC2=CC=C(C(C)[NH+]3CCOCC3)C=C2)C=C(C(=O)[O-])O1	REAL300004461026	1	48	0.0	-71.76	378.47	8.20	-63.56
CC1=C(C(=O)[O-])OC(C(=O)NC2=CC=C(C(C)[NH+]3CCOCC3)C=C2)=C1	REAL300004461027	1	48	0.0	-68.81	379.40	8.03	-60.78
CC(C1=CC=C(NC(=O)CN2C=C(C(=O)[O-])C=N2)C=C1)[NH+]1CCOCC1	REAL300004461028	1	48	0.0	-84.20	382.07	7.21	-76.99
CC(C1=CC=C(NC(=O)C2=CC=C(C=CC(=O)[O-])O2)C=C1)[NH+]1CCOCC1	REAL300004461029	1	49	0.0	-70.94	394.57	8.63	-62.31
CC(C1=CC=C(NC(=O)C2(C(=O)[O-])CC3(CCC3)C2)C=C1)[NH+]1CCOCC1	REAL300004461030	1	55	0.0	-64.99	406.75	9.73	-55.26
CC(C1=CC=C(NC(=O)C2=CC=C(OCC(=O)[O-])C=C2)C=C1)[NH+]1CCOCC1	REAL300004461031	1	52	0.0	-75.89	406.06	9.34	-66.55
CC(C1=CC=C(NC(=O)CCSCC(=O)[O-])C=C1)[NH+]1CCOCC1	REAL300004461032	1	48	0.0	-73.82	385.20	8.26	-65.56
CC(C1=CC=C(NC(=O)C2=CC=C(C(=O)[O-])C=N2)C=C1)[NH+]1CCOCC1	REAL300004461033	1	47	0.0	-67.07	372.76	7.34	-59.73
CC(C1=CC=C(NC(=O)COCC(=O)[O-])C=C1)[NH+]1CCOCC1	REAL300004461034	1	45	0.0	-80.96	354.30	6.84	-74.12
CC(C1=CC=C(NC(=O)C2=CC(C(=O)[O-])=NN2C)C=C1)[NH+]1CCOCC1	REAL300004461035	1	48	0.0	-74.89	376.86	6.76	-68.13
CC(C1=CC=C(NC(=O)[C@H]2C[C@@H](C)[C@H](C(=O)[O-])O2)C=C1)[NH+]1CCOCC1	REAL300004461036	1	52	0.0	-78.69	397.65	8.49	-70.20
CC(C1=CC=C(NC(=O)C(C)(C)CCC(=O)[O-])C=C1)[NH+]1CCOCC1	REAL300004461037	1	53	0.0	-79.88	393.38	8.62	-71.26
CC(C1=CC=C(NC(=O)C2=CC=C(CC(=O)[O-])C=C2)C=C1)[NH+]1CCOCC1	REAL300004461038	1	51	0.0	-73.66	397.24	9.84	-63.82
CC(C1=CC=C(NC(=O)C2=CC=C(C=CC(=O)[O-])C=C2)C=C1)[NH+]1CCOCC1	REAL300004461039	1	52	0.0	-77.69	407.14	10.34	-67.35
CC(C1=CC=C(NC(=O)C=CC2=CC(C(=O)[O-])=CO2)C=C1)[NH+]1CCOCC1	REAL300004461040	1	49	0.0	-76.41	394.11	8.52	-67.89
CC(C1=CC=C(NC(=O)C2=CC=CC=C2CCC(=O)[O-])C=C1)[NH+]1CCOCC1	REAL300004461041	1	54	0.0	-75.51	409.76	10.55	-64.96
CC(C1=CC=C(NC(=O)COCC2=C(C(=O)[O-])N=CO2)C=C1)[NH+]1CCOCC1	REAL300004461042	1	51	0.0	-85.69	407.85	4.72	-80.97
CC(C1=CC=C(NC(=O)C=CC2=CC=C(C(=O)[O-])O2)C=C1)[NH+]1CCOCC1	REAL300004461043	1	49	0.0	-73.20	395.67	8.87	-64.33
CC(C1=CC=C(NC(=O)[C@H]2CC[C@@H](C(=O)[O-])C2)C=C1)[NH+]1CCOCC1	REAL300004461044	1	51	0.0	-76.82	383.04	8.64	-68.18
CC1=CC=C(C(=O)NC2=CC=C(C(C)[NH+]3CCOCC3)C=C2)C=C1C(=O)[O-]	REAL300004461045	1	51	0.0	-84.32	390.83	9.59	-74.73
CC(C1=CC=C(NC(=O)C2=CN=CC(C(=O)[O-])=C2)C=C1)[NH+]1CCOCC1	REAL300004461046	1	47	0.0	-77.53	370.22	7.27	-70.26
CC1=NC=C(C(=O)[O-])C=C1C(=O)NC1=CC=C(C(C)[NH+]2CCOCC2)C=C1	REAL300004461047	1	50	0.0	-66.69	386.70	7.92	-58.77
CC(C1=CC=C(NC(=O)CN2C=CC(C(=O)[O-])=N2)C=C1)[NH+]1CCOCC1	REAL300004461048	1	48	0.0	-95.41	381.13	7.24	-88.17
CC(C1=CC=C(NC(=O)CCCN2C=CC(C(=O)[O-])=N2)C=C1)[NH+]1CCOCC1	REAL300004461049	1	54	0.0	-94.50	424.75	8.60	-85.90
CC(C1=CC=C(NC(=O)[C@H]2CC[C@H]2C(=O)[O-])C=C1)[NH+]1CCOCC1	REAL300004461050	1	48	0.0	-74.34	362.56	7.98	-66.36
CC(C1=CC=C(NC(=O)[C@H]2CC[C@@H](CCC(=O)[O-])O2)C=C1)[NH+]1CCOCC1	REAL300004461051	1	55	0.0	-79.65	418.90	8.93	-70.72
CC(C1=CC=C(NC(=O)CC[C@@H]2C[C@H](C(=O)[O-])CO2)C=C1)[NH+]1CCOCC1	REAL300004461052	1	55	0.0	-75.99	417.87	7.86	-68.13
CC(C1=CC=C(NC(=O)[C@H]2CC[C@H]2C(=O)[O-])C=C1)[NH+]1CCOCC1	REAL300004461053	1	48	0.0	-74.34	362.56	7.98	-66.36
CC(C1=CC=C(NC(=O)[C@H]2C[C@H]2C(=O)[O-])C=C1)[NH+]1CCOCC1	REAL300004461054	1	45	0.0	-82.56	347.38	8.44	-74.12
CC1=C(C(=O)NC2=CC=C(C(C)[NH+]3CCOCC3)C=C2)OC(C(=O)[O-])=C1	REAL300004461055	1	48	0.0	-68.57	379.29	8.14	-60.43
CC(C1=CC=C(NC(=O)[C@@H]2C3C=CC(CC3)[C@@H]2C(=O)[O-])C=C1)[NH+]1CCOCC1	REAL300004461056	1	56	0.0	-56.30	396.69	10.33	-45.97
CCC(C(=O)[O-])C(=O)NC1=CC=C(C(C)[NH+]2CCOCC2)C=C1	REAL300004461057	1	47	0.0	-62.82	354.73	7.52	-55.30
CC(C)C(C(=O)[O-])C(=O)NC1=CC=C(C(C)[NH+]2CCOCC2)C=C1	REAL300004461058	1	50	0.0	-63.38	366.39	8.14	-55.24
CC(C1=CC=C(NC(=O)[C@H]2CCCC[C@H]2C(=O)[O-])C=C1)[NH+]1CCOCC1	REAL300004461059	1	54	0.0	-75.51	391.16	9.52	-65.99
CC(C1=CC=C(NC(=O)C[N@@H+]2CCCC(C(=O)[O-])C2)C=C1)N1CCOCC1	REAL300004461060	0	56	0.0	-50.62	416.28	7.30	-43.32
CC(C1=CC=C(NC(=O)C[N@H+]2CCCC(C(=O)[O-])C2)C=C1)N1CCOCC1	REAL300004461060	1	56	0.0	-51.23	416.20	7.31	-43.92
CC(C1=CC=C(NC(=O)[C@@H]2C[C@H]2C(=O)[O-])C=C1)[NH+]1CCOCC1	REAL300004461061	1	45	0.0	-73.86	351.69	7.58	-66.28
CC(C1=CC=C(NC(=O)C2(C(=O)[O-])CC2C2=CC=CC=C2)C=C1)[NH+]1CCOCC1	REAL300004461062	1	55	0.0	-60.87	414.93	10.92	-49.95
CC(C1=CC=C(NC(=O)C2CC3(CC3C(=O)[O-])C2)C=C1)[NH+]1CCOCC1	REAL300004461063	1	52	0.0	-77.25	396.40	9.38	-67.87
CC(C1=CC=C(NC(=O)[C@H]2C[C@@H](C(=O)[O-])C2)C=C1)[NH+]1CCOCC1	REAL300004461064	1	48	0.0	-73.83	366.79	8.06	-65.77
CC(C)[C@@]1(C(=O)[O-])C[C@@H]1C(=O)NC1=CC=C(C(C)[NH+]2CCOCC2)C=C1	REAL300004461065	1	54	0.0	-85.23	404.49	10.14	-75.09
CC1=CC=C(C(=O)[O-])C=C1C(=O)NC1=CC=C(C(C)[NH+]2CCOCC2)C=C1	REAL300004461066	1	51	0.0	-69.18	390.90	9.74	-59.44
CC(C1=CC=C(NC(=O)C2CC(C)(C(=O)[O-])C2)C=C1)[NH+]1CCOCC1	REAL300004461067	1	51	0.0	-74.47	380.27	8.30	-66.17
CC(C1=CC=C(NC(=O)C2=C(C(=O)[O-])SC=C2)C=C1)[NH+]1CCOCC1	REAL300004461068	1	45	0.0	-77.20	362.39	8.92	-68.28
CC1=C(C(=O)[O-])C=NC=C1C(=O)NC1=CC=C(C(C)[NH+]2CCOCC2)C=C1	REAL300004461070	1	50	0.0	-75.04	380.73	7.83	-67.21
CCCC(C(=O)[O-])C(=O)NC1=CC=C(C(C)[NH+]2CCOCC2)C=C1	REAL300004461071	1	50	0.0	-63.07	376.23	8.28	-54.79
CC1=CC(C(=O)[O-])=CC=C1C(=O)NC1=CC=C(C(C)[NH+]2CCOCC2)C=C1	REAL300004461072	1	51	0.0	-74.62	390.85	9.73	-64.89
CC(C1=CC=C(NC(=O)C2=CC=C(C(=O)[O-])C=C2Cl)C=C1)[NH+]1CCOCC1	REAL300004461073	1	48	0.0	-74.77	387.78	9.54	-65.23
CC(C1=CC=C(NC(=O)C2CC3(CC(C(=O)[O-])C3)C2)C=C1)[NH+]1CCOCC1	REAL300004461074	1	55	0.0	-77.04	416.04	9.93	-67.11
COC1=CC(C(=O)[O-])=NC(C(=O)NC2=CC=C(C(C)[NH+]3CCOCC3)C=C2)=C1	REAL300004461075	1	51	0.0	-67.27	403.21	6.66	-60.61
CC(C1=CC=C(NC(=O)C2=CC=C(C(=O)[O-])N2C)C=C1)[NH+]1CCOCC1	REAL300004461076	1	49	0.0	-75.44	377.93	8.27	-67.17
CC(C1=CC=C(NC(=O)C2(C(=O)[O-])CC=CC2)C=C1)[NH+]1CCOCC1	REAL300004461077	1	49	0.0	-65.20	371.72	8.55	-56.65
CC(C1=CC=C(NC(=O)C2=CC=C(CCC(=O)[O-])C=C2)C=C1)[NH+]1CCOCC1	REAL300004461078	1	54	0.0	-75.28	418.64	10.65	-64.63
CC1=C(C(=O)[O-])C(C(=O)NC2=CC=C(C(C)[NH+]3CCOCC3)C=C2)=NN1	REAL300004461079	1	48	0.0	-77.26	373.24	6.90	-70.36
CC(C1=CC=C(NC(=O)CC2(CC(=O)[O-])CC2)C=C1)[NH+]1CCOCC1	REAL300004461080	1	51	0.0	-68.66	386.43	8.82	-59.84
CC(C1=CC=C(NC(=O)C2CC3(C2)C(C(=O)[O-])C3(F)F)C=C1)[NH+]1CCOCC1	REAL300004461081	1	52	0.0	-75.24	404.94	10.15	-65.09
CC(C1=CC=C(NC(=O)C2=CSC(C(=O)[O-])=N2)C=C1)[NH+]1CCOCC1	REAL300004461082	1	44	0.0	-66.52	364.68	6.20	-60.32
COC(C(=O)[O-])C(=O)NC1=CC=C(C(C)[NH+]2CCOCC2)C=C1	REAL300004461083	1	45	0.0	-67.57	351.16	6.67	-60.90
CC(C1=CC=C(NC(=O)[C@@]2(C)C[C@H]2C(=O)[O-])C=C1)[NH+]1CCOCC1	REAL300004461084	1	48	0.0	-78.06	365.32	9.01	-69.05
CC1=C(C(=O)NC2=CC=C(C(C)[NH+]3CCOCC3)C=C2)C=C(C(=O)[O-])S1	REAL300004461085	1	48	0.0	-69.41	385.49	8.92	-60.49
CC1=C(C(=O)[O-])C=CC(F)=C1C(=O)NC1=CC=C(C(C)[NH+]2CCOCC2)C=C1	REAL300004461086	1	51	0.0	-67.80	399.08	9.37	-58.43
CC(C1=CC=C(NC(=O)CCC2=CC=CN=C2C(=O)[O-])C=C1)[NH+]1CCOCC1	REAL300004461087	1	53	0.0	-78.04	408.11	8.51	-69.53
CC(C1=CC=C(NC(=O)C23CC(C(=O)[O-])(C2)CO3)C=C1)[NH+]1CCOCC1	REAL300004461088	1	50	0.0	-70.80	385.07	6.63	-64.17
CC(C(=O)[O-])C(=O)NC1=CC=C(C(C)[NH+]2CCOCC2)C=C1	REAL300004461089	1	44	0.0	-77.83	336.72	7.63	-70.20
CC(C1=CC=C(NC(=O)/C=C/C2=CC=C(C(=O)[O-])C=C2)C=C1)[NH+]1CCOCC1	REAL300004461090	1	52	0.0	-80.02	409.55	10.26	-69.76
CC(C1=CC=C(NC(=O)C2(C(=O)[O-])CC2C)C=C1)[NH+]1CCOCC1	REAL300004461091	1	48	0.0	-61.96	362.62	8.40	-53.56
CC(C1=CC=C(NC(=O)C2(C(=O)[O-])CC3(CCC3)C2)C=C1)[NH+]1CCOCC1	REAL300004461092	1	55	0.0	-64.99	406.75	9.73	-55.26
CC(C1=CC=C(NC(=O)C2=C(C(=O)[O-])C=NN2C)C=C1)[NH+]1CCOCC1	REAL300004461093	1	48	0.0	-71.33	381.16	6.48	-64.85
CC(C1=CC=C(NC(=O)C2=CC3=C(N2)C(C(=O)[O-])=CS3)C=C1)[NH+]1CCOCC1	REAL300004461094	1	49	0.0	-70.07	400.19	8.07	-62.00
CC(C1=CC=C(NC(=O)C2=CC3=C(C=C(C(=O)[O-])S3)N2)C=C1)[NH+]1CCOCC1	REAL300004461095	1	49	0.0	-75.58	400.37	8.22	-67.36
CC(C1=CC=C(NC(=O)C2=CC3=C(N2)C(C(=O)[O-])=CO3)C=C1)[NH+]1CCOCC1	REAL300004461096	1	49	0.0	-71.37	391.58	7.22	-64.15
CC1=C(C(=O)[O-])C=CC=C1C(=O)NC1=CC=C(C(C)[NH+]2CCOCC2)C=C1	REAL300004461097	1	51	0.0	-78.59	385.42	9.60	-68.99
CC(C1=CC=C(NC(=O)C=CC2=CC=C(C(=O)[O-])N=C2)C=C1)[NH+]1CCOCC1	REAL300004461098	1	51	0.0	-81.74	405.33	8.48	-73.26
C=C1CCC1(C(=O)[O-])C(=O)NC1=CC=C(C(C)[NH+]2CCOCC2)C=C1	REAL300004461099	1	49	0.0	-64.79	375.42	8.53	-56.26
CC(C1=CC=C(NC(=O)C2=CC(C(=O)[O-])=CS2)C=C1)[NH+]1CCOCC1	REAL300004461100	1	45	0.0	-80.51	368.27	8.08	-72.43
CC(C1=CC=C(NC(=O)[C@@H]2[C@H]3CC[C@H](O3)[C@@H]2C(=O)[O-])C=C1)[NH+]1CCOCC1	REAL300004461101	1	53	0.0	-72.90	394.02	7.42	-65.48
CC(C)[C@]1(C(=O)NC2=CC=C(C(C)[NH+]3CCOCC3)C=C2)C[C@H]1C(=O)[O-]	REAL300004461102	1	54	0.0	-77.19	404.12	9.14	-68.05
CC1=CC(C(=O)[O-])=CC=C1CC(=O)NC1=CC=C(C(C)[NH+]2CCOCC2)C=C1	REAL300004461103	1	54	0.0	-86.70	416.70	10.19	-76.51
CC(C1=CC=C(NC(=O)CC2=CC(C(=O)[O-])=CS2)C=C1)[NH+]1CCOCC1	REAL300004461104	1	48	0.0	-82.80	391.28	8.88	-73.92
CC(C1=CC=C(NC(=O)CC2=CC=C(C(=O)[O-])C(F)=C2)C=C1)[NH+]1CCOCC1	REAL300004461105	1	51	0.0	-88.20	404.27	9.76	-78.44
CC(C1=CC=C(NC(=O)[C@H]2[C@@H](C(=O)[O-])C2(C)C)C=C1)[NH+]1CCOCC1	REAL300004461106	1	51	0.0	-69.25	381.79	8.61	-60.64
CC(C1=CC=C(NC(=O)C23CCC(C(=O)[O-])(CC2)CC3)C=C1)[NH+]1CCOCC1	REAL300004461107	1	58	0.0	-77.36	418.65	9.94	-67.42
O=C([O-])C(CNC(=O)C1CC[NH+](CC2=CC=CC=C2)CC1)CC1=CC=C(O)C=C1	REAL300004462110	0	57	0.0	-66.31	441.52	9.54	-56.77
O=C([O-])C(CNC(=O)C1CCC[N@@H+]1CC1=CC=CC=C1)CC1=CC=C(O)C=C1	REAL300004462672	0	54	0.0	-55.68	424.80	8.39	-47.29
O=C([O-])C(CNC(=O)C1CCC[N@H+]1CC1=CC=CC=C1)CC1=CC=C(O)C=C1	REAL300004462672	1	54	0.0	-50.29	420.66	8.99	-41.30
O=C([O-])C(CNC(=O)C1CC[NH+](C2CC2)CC1)CC1=CC=C(O)C=C1	REAL300004463512	0	51	0.0	-62.35	396.40	7.13	-55.22
O=C([O-])C(CNC(=O)C1CCC[N@@H+]1C1CC1)CC1=CC=C(O)C=C1	REAL300004463537	0	48	0.0	-47.61	374.56	6.86	-40.75
O=C([O-])C(CNC(=O)C1CCC[N@H+]1C1CC1)CC1=CC=C(O)C=C1	REAL300004463537	1	48	0.0	-47.67	369.57	6.68	-40.99
CC1=[NH+]C=C2CCC(C(=O)NCC(CC3=CC=C(O)C=C3)C(=O)[O-])CN12	REAL300004463543	1	49	0.0	-58.73	394.62	7.02	-51.71
O=C([O-])C(CNC(=O)C(C[NH+]1CCCC1)C1=CC=CC=C1)CC1=CC=C(O)C=C1	REAL300004463544	0	57	0.0	-54.95	440.80	9.53	-45.42
C[N@@H+]1CCCCC1C(=O)NCC(CC1=CC=C(O)C=C1)C(=O)[O-]	REAL300004463624	0	47	0.0	-53.26	349.77	5.78	-47.48
C[N@H+]1CCCCC1C(=O)NCC(CC1=CC=C(O)C=C1)C(=O)[O-]	REAL300004463624	1	47	0.0	-53.11	368.89	5.87	-47.24
CC(C(=O)NCC(CC1=CC=C(O)C=C1)C(=O)[O-])N1CC[NH+](C)CC1	REAL300004463625	1	52	0.0	-68.13	397.90	4.09	-64.04
C[N@@H+]1CCCC[C@H]1C(=O)NCC(CC1=CC=C(O)C=C1)C(=O)[O-]	REAL300004463665	0	47	0.0	-53.11	368.93	5.87	-47.24
C[N@H+]1CCCC[C@H]1C(=O)NCC(CC1=CC=C(O)C=C1)C(=O)[O-]	REAL300004463665	1	47	0.0	-52.46	353.09	5.73	-46.73
C[NH+]1CCC(C(=O)NCC(CC2=CC=C(O)C=C2)C(=O)[O-])CC1	REAL300004463752	0	47	0.0	-65.48	365.03	5.97	-59.51
O=C([O-])C(CNC(=O)C1=CN2C=[NH+]C=C2C=C1)CC1=CC=C(O)C=C1	REAL300004463782	0	42	0.0	-61.44	347.22	7.84	-53.60
C[NH+](C)CC1(C(=O)NCC(CC2=CC=C(O)C=C2)C(=O)[O-])CCCCC1	REAL300004463816	0	56	0.0	-66.49	411.32	7.96	-58.53
C[N@H+](CCC(=O)NCC(CC1=CC=C(O)C=C1)C(=O)[O-])C1CCCCC1	REAL300004463821	0	56	0.0	-62.68	425.36	7.86	-54.82
C[N@@H+](CCC(=O)NCC(CC1=CC=C(O)C=C1)C(=O)[O-])C1CCCCC1	REAL300004463821	1	56	0.0	-62.65	425.41	7.88	-54.77
C[N@@H+]1CCCC1C(=O)NCC(CC1=CC=C(O)C=C1)C(=O)[O-]	REAL300004463838	0	44	0.0	-59.49	347.00	4.82	-54.67
C[N@H+]1CCCC1C(=O)NCC(CC1=CC=C(O)C=C1)C(=O)[O-]	REAL300004463838	1	44	0.0	-58.52	346.95	4.82	-53.70
C[NH+]1CCC(C(=O)NCC(CC2=CC=C(O)C=C2)C(=O)[O-])CC1	REAL300004463894	0	47	0.0	-65.48	365.03	5.97	-59.51
O=C([O-])C(CNC(=O)C1=CC=C(NC2=CC=[NH+]C=C2)C=C1)CC1=CC=C(O)C=C1	REAL300004463898	0	50	0.0	-69.12	406.21	6.97	-62.15
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C[NH+](C)CCN1N=CC=C1C(=O)NCC(CC1=CC=C(O)C=C1)C(=O)[O-]	REAL300004464395	0	50	0.0	-56.92	396.77	5.82	-51.10
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CC[C@@H]1[C@@H](C(=O)NCC(CC2=CC=C(O)C=C2)C(=O)[O-])CC[N@H+]1C	REAL300004464403	1	50	0.0	-65.29	388.84	6.31	-58.98
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C#CC[N@@H+]1CCC[C@H]1C(=O)NCC(CC1=CC=C(O)C=C1)C(=O)[O-]	REAL300004464406	1	46	0.0	-53.86	379.52	6.55	-47.31
CC1C[N@H+](C)CC(C(=O)NCC(CC2=CC=C(O)C=C2)C(=O)[O-])O1	REAL300004464412	1	48	0.0	-68.78	378.82	5.44	-63.34
CC1C[N@@H+](C)CC(C(=O)NCC(CC2=CC=C(O)C=C2)C(=O)[O-])O1	REAL300004464412	1	48	0.0	-50.37	378.41	5.31	-45.06
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CC1=[NH+]C=CN1CC(=O)NCC(CC1=CC=C(O)C=C1)C(=O)[O-]	REAL300004464424	1	42	0.0	-49.82	346.49	5.97	-43.85
CC(C[NH+]1CCOCC1)C(=O)NCC(CC1=CC=C(O)C=C1)C(=O)[O-]	REAL300004464426	0	51	0.0	-63.05	398.27	5.00	-58.05
CC1CC[NH+](CC(=O)NCC(CC2=CC=C(O)C=C2)C(=O)[O-])CC1	REAL300004464445	0	50	0.0	-56.78	389.96	6.77	-50.01
CC[N@@H+]1CCOC(C(=O)NCC(CC2=CC=C(O)C=C2)C(=O)[O-])C1	REAL300004464456	1	48	0.0	-49.83	375.03	5.21	-44.62
CC[N@H+]1CCOC(C(=O)NCC(CC2=CC=C(O)C=C2)C(=O)[O-])C1	REAL300004464456	1	48	0.0	-57.30	375.61	5.41	-51.89
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O=C([O-])C(CNC(=O)C1CC[N@H+](C2CCCCC2)C1)CC1=CC=C(O)C=C1	REAL300004464493	1	57	0.0	-61.92	432.29	8.16	-53.76
C[N@@H+]1CCCC1CCC(=O)NCC(CC1=CC=C(O)C=C1)C(=O)[O-]	REAL300004464499	0	50	0.0	-59.51	384.44	6.85	-52.66
C[N@H+]1CCCC1CCC(=O)NCC(CC1=CC=C(O)C=C1)C(=O)[O-]	REAL300004464499	1	50	0.0	-64.97	388.14	6.30	-58.67
O=C([O-])C(CNC(=O)C12CCC[NH+](CCC1)C2)CC1=CC=C(O)C=C1	REAL300004464512	0	51	0.0	-67.93	384.39	6.48	-61.45
C[N@@H+]1CC(O)CC1(C)C(=O)NCC(CC1=CC=C(O)C=C1)C(=O)[O-]	REAL300004464514	0	48	0.0	-62.53	375.36	2.37	-60.16
C[N@H+]1CC(O)CC1(C)C(=O)NCC(CC1=CC=C(O)C=C1)C(=O)[O-]	REAL300004464514	1	48	0.0	-45.02	364.78	2.44	-42.58
O=C([O-])C(CNC(=O)C1CCC2CCCC[N@@H+]21)CC1=CC=C(O)C=C1	REAL300004464515	0	51	0.0	-49.91	388.37	7.25	-42.66
O=C([O-])C(CNC(=O)C1CCC2CCCC[N@H+]21)CC1=CC=C(O)C=C1	REAL300004464515	1	51	0.0	-47.23	384.89	7.28	-39.95
CC(C)(C[NH+]1CCOCC1)C(=O)NCC(CC1=CC=C(O)C=C1)C(=O)[O-]	REAL300004464522	0	54	0.0	-63.53	407.77	5.36	-58.17
CC[NH+](CC)CC(=O)NCC(CC1=CC=C(O)C=C1)C(=O)[O-]	REAL300004464538	0	46	0.0	-56.59	363.04	5.64	-50.95
CC(C)[NH+]1CCC(C(=O)NCC(CC2=CC=C(O)C=C2)C(=O)[O-])CC1	REAL300004464540	0	53	0.0	-62.18	395.70	6.93	-55.25
O=C([O-])C(CNC(=O)C12CC[NH+](CC1)C2)CC1=CC=C(O)C=C1	REAL300004464621	0	45	0.0	-65.12	358.58	4.79	-60.33
CCC(C(=O)NCC(CC1=CC=C(O)C=C1)C(=O)[O-])[NH+](C)C	REAL300004464624	0	46	0.0	-48.26	347.71	5.34	-42.92
O=C([O-])C(CNC(=O)C12CC[N@H+](C1)CCC2)CC1=CC=C(O)C=C1	REAL300004464632	0	48	0.0	-55.46	359.00	5.58	-49.88
O=C([O-])C(CNC(=O)C12CC[N@@H+](C1)CCC2)CC1=CC=C(O)C=C1	REAL300004464632	1	48	0.0	-60.88	358.64	5.56	-55.32
CC1CCC(C)[NH+]1CC(=O)NCC(CC1=CC=C(O)C=C1)C(=O)[O-]	REAL300004464677	0	50	0.0	-49.70	377.48	6.19	-43.51
C[NH+](C)CC1=CC=CC(C(=O)NCC(CC2=CC=C(O)C=C2)C(=O)[O-])=C1	REAL300004464678	0	50	0.0	-71.15	398.59	7.81	-63.34
O=C([O-])C(CNC(=O)C1CCC[N@H+](CC2=CC=CC=C2)C1)CC1=CC=C(O)C=C1	REAL300004464679	0	57	0.0	-57.57	438.20	9.53	-48.04
O=C([O-])C(CNC(=O)C1CCC[N@@H+](CC2=CC=CC=C2)C1)CC1=CC=C(O)C=C1	REAL300004464679	1	57	0.0	-60.15	441.54	9.50	-50.65
C[NH+](C)C1(C(=O)NCC(CC2=CC=C(O)C=C2)C(=O)[O-])CCC1	REAL300004464717	0	47	0.0	-47.47	347.28	5.86	-41.61
C#CC[NH+]1CCC(C(=O)NCC(CC2=CC=C(O)C=C2)C(=O)[O-])CC1	REAL300004464746	0	49	0.0	-68.43	396.28	7.08	-61.35
CCC[N@@H+]1CCCCC1C(=O)NCC(CC1=CC=C(O)C=C1)C(=O)[O-]	REAL300004464748	0	53	0.0	-57.76	398.84	7.10	-50.66
CCC[N@H+]1CCCCC1C(=O)NCC(CC1=CC=C(O)C=C1)C(=O)[O-]	REAL300004464748	1	53	0.0	-52.45	401.72	7.29	-45.16
C[NH+](C)CC1=CC=CC=C1C(=O)NCC(CC1=CC=C(O)C=C1)C(=O)[O-]	REAL300004464749	0	50	0.0	-53.87	388.15	8.12	-45.75
CC[NH+]1CCN(CCC(=O)NCC(CC2=CC=C(O)C=C2)C(=O)[O-])CC1	REAL300004464751	0	55	0.0	-68.49	425.10	4.90	-63.59
CCN1CC[NH+](CCC(=O)NCC(CC2=CC=C(O)C=C2)C(=O)[O-])CC1	REAL300004464751	1	55	0.0	-62.22	425.57	4.93	-57.29
CC(C)[N@H+](C)CC(=O)NCC(CC1=CC=C(O)C=C1)C(=O)[O-]	REAL300004464752	0	46	0.0	-48.59	351.47	5.55	-43.04
CC(C)[N@@H+](C)CC(=O)NCC(CC1=CC=C(O)C=C1)C(=O)[O-]	REAL300004464752	1	46	0.0	-55.04	361.43	5.48	-49.56
CC(C)C(C(=O)NCC(CC1=CC=C(O)C=C1)C(=O)[O-])[NH+]1CCCCC1	REAL300004464753	0	56	0.0	-51.51	403.59	8.18	-43.33
C[NH+](C)C(C(=O)NCC(CC1=CC=C(O)C=C1)C(=O)[O-])C1=CC=CC=C1	REAL300004464754	1	50	0.0	-54.35	395.13	7.80	-46.55
O=C([O-])C(CNC(=O)C1(O)CC[N@H+](CC2=CC=CC=C2)C1)CC1=CC=C(O)C=C1	REAL300004464758	0	55	0.0	-60.12	440.00	5.70	-54.42
O=C([O-])C(CNC(=O)C1(O)CC[N@@H+](CC2=CC=CC=C2)C1)CC1=CC=C(O)C=C1	REAL300004464758	1	55	0.0	-56.28	433.65	5.72	-50.56
CC(C)C1=[NH+]C=CN1CCC(=O)NCC(CC1=CC=C(O)C=C1)C(=O)[O-]	REAL300004464763	1	51	0.0	-57.98	412.39	7.43	-50.55
C[NH+](C)CC1=C(C(=O)NCC(CC2=CC=C(O)C=C2)C(=O)[O-])OC2=CC=CC=C21	REAL300004464765	0	53	0.0	-62.56	425.76	8.15	-54.41
O=C([O-])C(CNC(=O)C1CCC[N@@H+]1C1CCCC1)CC1=CC=C(O)C=C1	REAL300004464771	0	54	0.0	-52.18	395.07	7.63	-44.55
O=C([O-])C(CNC(=O)C1CCC[N@H+]1C1CCCC1)CC1=CC=C(O)C=C1	REAL300004464771	1	54	0.0	-57.47	404.56	7.71	-49.76
CC[N@H+](CC(=O)NCC(CC1=CC=C(O)C=C1)C(=O)[O-])C1CC1	REAL300004464773	0	47	0.0	-54.32	375.59	6.30	-48.02
CC[N@@H+](CC(=O)NCC(CC1=CC=C(O)C=C1)C(=O)[O-])C1CC1	REAL300004464773	1	47	0.0	-48.51	363.42	6.38	-42.13
CC(C)C(C(=O)NCC(CC1=CC=C(O)C=C1)C(=O)[O-])[NH+]1CC(C)OC(C)C1	REAL300004464800	1	60	0.0	-53.88	449.47	7.47	-46.41
CC(C(=O)NCC(CC1=CC=C(O)C=C1)C(=O)[O-])[NH+]1CCCCCC1	REAL300004464801	0	53	0.0	-49.08	391.54	7.09	-41.99
C[N@@H+]1CCC[C@H]1C(=O)NCC(CC1=CC=C(O)C=C1)C(=O)[O-]	REAL300004464805	0	44	0.0	-57.26	352.75	5.30	-51.96
C[N@H+]1CCC[C@H]1C(=O)NCC(CC1=CC=C(O)C=C1)C(=O)[O-]	REAL300004464805	1	44	0.0	-50.09	340.43	4.86	-45.23
CC(C)(C)[NH2+]CC(=O)NCC(CC1=CC=C(O)C=C1)C(=O)[O-]	REAL300004464888	0	46	0.0	-56.51	365.91	3.99	-52.52
CC[NH+](CC)CC1=CC=C(C(=O)NCC(CC2=CC=C(O)C=C2)C(=O)[O-])O1	REAL300004464890	0	53	0.0	-66.33	427.31	7.44	-58.89
O=C([O-])C(CNC(=O)CCCC[NH+]1CCCC1)CC1=CC=C(O)C=C1	REAL300004464891	0	53	0.0	-67.31	418.33	7.59	-59.72
CC1=CC=C(N2CCC(C(=O)NCC(CC3=CC=C(O)C=C3)C(=O)[O-])CC2)[NH+]=C1	REAL300004464893	1	56	0.0	-64.23	441.00	7.35	-56.88
C[N@H+](CC(=O)NCC(CC1=CC=C(O)C=C1)C(=O)[O-])CC1=CC=CC=C1	REAL300004464894	1	50	0.0	-53.14	393.72	7.95	-45.19
C[N@@H+](CC(=O)NCC(CC1=CC=C(O)C=C1)C(=O)[O-])CC1=CC=CC=C1	REAL300004464894	1	50	0.0	-55.87	397.16	7.90	-47.97
CC(C)[C@@H](C(=O)NCC(CC1=CC=C(O)C=C1)C(=O)[O-])[NH+](C)C	REAL300004464905	0	49	0.0	-61.05	376.26	6.51	-54.54
O=C([O-])C(CNC(=O)C1=CN(C2=CC=[NH+]C=C2)N=C1)CC1=CC=C(O)C=C1	REAL300004464923	1	45	0.0	-75.88	386.26	5.72	-70.16
C[NH+](C)CC1=CC(C(=O)NCC(CC2=CC=C(O)C=C2)C(=O)[O-])=NO1	REAL300004464951	1	46	0.0	-77.61	385.07	5.24	-72.37
CC1C[N@H+](CC2=CC=CC=C2)CC1C(=O)NCC(CC1=CC=C(O)C=C1)C(=O)[O-]	REAL300004464955	0	57	0.0	-66.02	448.47	9.28	-56.74
CC1C[N@@H+](CC2=CC=CC=C2)CC1C(=O)NCC(CC1=CC=C(O)C=C1)C(=O)[O-]	REAL300004464955	1	57	0.0	-68.02	452.93	9.39	-58.63
CC(C)[N@@H+]1CCCC1C(=O)NCC(CC1=CC=C(O)C=C1)C(=O)[O-]	REAL300004464968	0	50	0.0	-44.87	367.47	6.47	-38.40
CC(C)[N@H+]1CCCC1C(=O)NCC(CC1=CC=C(O)C=C1)C(=O)[O-]	REAL300004464968	1	50	0.0	-54.48	385.75	6.40	-48.08
C[NH+]1CCC(OCC(=O)NCC(CC2=CC=C(O)C=C2)C(=O)[O-])CC1	REAL300004464991	0	51	0.0	-71.90	406.91	6.37	-65.53
O=C([O-])C(CNC(=O)C1=CC=C(C[NH+]2CCCCC2)O1)CC1=CC=C(O)C=C1	REAL300004464995	0	54	0.0	-62.78	422.14	7.93	-54.85
CCC[N@@H+]1CCCC(C(=O)NCC(CC2=CC=C(O)C=C2)C(=O)[O-])C1	REAL300004465181	0	53	0.0	-55.80	400.81	7.38	-48.42
CCC[N@H+]1CCCC(C(=O)NCC(CC2=CC=C(O)C=C2)C(=O)[O-])C1	REAL300004465181	1	53	0.0	-57.20	400.80	7.37	-49.83
CC(C)C[N@@H+]1CCCC1C(=O)NCC(CC1=CC=C(O)C=C1)C(=O)[O-]	REAL300004465212	0	53	0.0	-55.51	411.87	7.45	-48.06
CC(C)C[N@H+]1CCCC1C(=O)NCC(CC1=CC=C(O)C=C1)C(=O)[O-]	REAL300004465212	1	53	0.0	-52.53	405.15	7.49	-45.04
O=C([O-])C(CNC(=O)C[NH+]1CCC(CO)CC1)CC1=CC=C(O)C=C1	REAL300004465213	0	51	0.0	-51.35	390.85	3.54	-47.81
CC(C)[N@@H+]1CCCC(C(=O)NCC(CC2=CC=C(O)C=C2)C(=O)[O-])C1	REAL300004465438	0	53	0.0	-60.42	405.83	7.07	-53.35
CC(C)[N@H+]1CCCC(C(=O)NCC(CC2=CC=C(O)C=C2)C(=O)[O-])C1	REAL300004465438	1	53	0.0	-51.31	389.69	7.34	-43.97
C[N@@H+]1CC(C(=O)NCC(CC2=CC=C(O)C=C2)C(=O)[O-])C(C(F)(F)F)C1	REAL300004465439	0	47	0.0	-50.26	380.65	6.15	-44.11
C[N@H+]1CC(C(=O)NCC(CC2=CC=C(O)C=C2)C(=O)[O-])C(C(F)(F)F)C1	REAL300004465439	1	47	0.0	-57.36	384.33	5.79	-51.57
CC1=C(C)[NH+]=C(CCC(=O)NCC(CC2=CC=C(O)C=C2)C(=O)[O-])N1	REAL300004465465	1	48	0.0	-58.14	397.19	5.56	-52.58
C[NH+](C)CCC1=CC=CC(C(=O)NCC(CC2=CC=C(O)C=C2)C(=O)[O-])=C1	REAL300004465949	0	53	0.0	-75.42	427.61	8.59	-66.83
C[NH+](C)CCOC1=CC=C(C(=O)NCC(CC2=CC=C(O)C=C2)C(=O)[O-])C=C1	REAL300004465956	0	54	0.0	-74.22	434.90	7.55	-66.67
C[NH+](C)[C@H]1C[C@H](C(=O)NCC(CC2=CC=C(O)C=C2)C(=O)[O-])C1	REAL300004466092	0	47	0.0	-67.58	376.56	5.99	-61.59
C[NH+](C)[C@H]1CC[C@@H](C(=O)NCC(CC2=CC=C(O)C=C2)C(=O)[O-])CC1	REAL300004466096	0	53	0.0	-63.96	392.71	7.01	-56.95
CC(C)C[N@@H+]1CCCC(C(=O)NCC(CC2=CC=C(O)C=C2)C(=O)[O-])C1	REAL300004466161	0	56	0.0	-52.16	411.93	8.26	-43.90
CC(C)C[N@H+]1CCCC(C(=O)NCC(CC2=CC=C(O)C=C2)C(=O)[O-])C1	REAL300004466161	1	56	0.0	-52.16	411.93	8.26	-43.90
CC[N@@H+]1CCCC(C(=O)NCC(CC2=CC=C(O)C=C2)C(=O)[O-])C1	REAL300004466162	0	50	0.0	-52.00	373.04	6.82	-45.18
CC[N@H+]1CCCC(C(=O)NCC(CC2=CC=C(O)C=C2)C(=O)[O-])C1	REAL300004466162	1	50	0.0	-52.00	373.04	6.82	-45.18
C[N@@H+]1CCCC(C(=O)NCC(CC2=CC=C(O)C=C2)C(=O)[O-])C1	REAL300004466167	0	47	0.0	-50.57	355.37	6.17	-44.40
C[N@H+]1CCCC(C(=O)NCC(CC2=CC=C(O)C=C2)C(=O)[O-])C1	REAL300004466167	1	47	0.0	-50.57	355.37	6.17	-44.40
CN(C)CC1=CC=C(C(=O)NCC(CC2=CC=C(O)C=C2)C(=O)[O-])O1	REAL300004466169	0	47	0.0	-69.36	391.54	6.08	-63.28
C[NH+](C)CC1=CC=C(C(=O)NCC(CC2=CC=C(O)C=C2)C(=O)[O-])O1	REAL300004466169	1	47	0.0	-69.36	391.54	6.08	-63.28
C[N@@H+]1CCCC(C(C)(C)C(=O)NCC(CC2=CC=C(O)C=C2)C(=O)[O-])C1	REAL300004466175	0	56	0.0	-69.11	416.96	7.41	-61.70
C[N@H+]1CCCC(C(C)(C)C(=O)NCC(CC2=CC=C(O)C=C2)C(=O)[O-])C1	REAL300004466175	1	56	0.0	-69.11	416.96	7.41	-61.70
O=C([O-])C(CNC(=O)C12CC(C1)C[N@@H+]2C1CC1)CC1=CC=C(O)C=C1	REAL300004466178	0	49	0.0	-52.07	384.79	7.59	-44.48
CC(NC(=O)CCC1=CC=C(C(=O)[O-])C=C1)C(C)N1CCOCC1	REAL300004466188	0	50	0.0	-79.69	380.61	7.79	-71.90
CC(NC(=O)CCC1=CC=C(C(=O)[O-])C=C1)C(C)[NH+]1CCOCC1	REAL300004466188	1	50	0.0	-79.69	380.61	7.79	-71.90
CC(NC(=O)C=CC1=CC=C(C(=O)[O-])C=C1)C(C)N1CCOCC1	REAL300004466190	0	48	0.0	-79.68	369.05	7.52	-72.16
CC(NC(=O)C=CC1=CC=C(C(=O)[O-])C=C1)C(C)[NH+]1CCOCC1	REAL300004466190	1	48	0.0	-79.68	369.05	7.52	-72.16
CC(NC(=O)CCC1=CC=CC=C1C(=O)[O-])C(C)N1CCOCC1	REAL300004466196	0	50	0.0	-69.91	371.39	7.54	-62.37
CC(NC(=O)CCC1=CC=CC=C1C(=O)[O-])C(C)[NH+]1CCOCC1	REAL300004466196	1	50	0.0	-69.91	371.39	7.54	-62.37
CC(NC(=O)CC1=CC=CC(C(=O)[O-])=C1)C(C)N1CCOCC1	REAL300004466198	0	47	0.0	-80.98	357.09	6.97	-74.01
CC(NC(=O)CC1=CC=CC(C(=O)[O-])=C1)C(C)[NH+]1CCOCC1	REAL300004466198	1	47	0.0	-80.98	357.09	6.97	-74.01
CC(NC(=O)CC(C)(C)CC(=O)[O-])C(C)N1CCOCC1	REAL300004466202	0	49	0.0	-72.31	341.57	5.74	-66.57
CC(NC(=O)CC(C)(C)CC(=O)[O-])C(C)[NH+]1CCOCC1	REAL300004466202	1	49	0.0	-72.31	341.57	5.74	-66.57
CC(NC(=O)CC1=CC=C(C(=O)[O-])C=C1)C(C)N1CCOCC1	REAL300004466207	0	47	0.0	-84.90	357.08	6.99	-77.91
CC(NC(=O)CC1=CC=C(C(=O)[O-])C=C1)C(C)[NH+]1CCOCC1	REAL300004466207	1	47	0.0	-84.90	357.08	6.99	-77.91
CC(NC(=O)CC1CCC(C(=O)[O-])CC1)C(C)N1CCOCC1	REAL300004466217	0	53	0.0	-70.31	370.07	7.05	-63.26
CC(NC(=O)CC1CCC(C(=O)[O-])CC1)C(C)[NH+]1CCOCC1	REAL300004466217	1	53	0.0	-70.31	370.07	7.05	-63.26
CC(NC(=O)CC(C)(C)CC(=O)[O-])C(C)N1CCOCC1	REAL300004466220	0	49	0.0	-72.31	341.57	5.74	-66.57
CC(NC(=O)CC(C)(C)CC(=O)[O-])C(C)[NH+]1CCOCC1	REAL300004466220	1	49	0.0	-72.31	341.57	5.74	-66.57
CC(NC(=O)CC1CCCC2=CC=C(C(=O)[O-])C=C21)C(C)N1CCOCC1	REAL300004466223	0	57	0.0	-72.02	411.33	9.20	-62.82
CC(NC(=O)CC1CCCC2=CC=C(C(=O)[O-])C=C21)C(C)[NH+]1CCOCC1	REAL300004466223	1	57	0.0	-72.02	411.33	9.20	-62.82
CC(NC(=O)CCSCC(=O)[O-])C(C)N1CCOCC1	REAL300004466231	0	44	0.0	-70.58	344.64	5.69	-64.89
CC(NC(=O)CCSCC(=O)[O-])C(C)[NH+]1CCOCC1	REAL300004466231	1	44	0.0	-70.58	344.64	5.69	-64.89
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C[N@H+](CCNC(=O)C12CCC(C(=O)[O-])(CC1)C2)C1CCCC1	REAL300004466848	0	50	0.0	-82.68	367.17	8.42	-74.26
C[N@@H+](CCNC(=O)C12CCC(C(=O)[O-])(CC1)C2)C1CCCC1	REAL300004466848	1	50	0.0	-82.68	367.17	8.42	-74.26
C[N@H+](CCNC(=O)C12CCC(C(=O)[O-])(CC1)CC2)C1CCCC1	REAL300004466849	0	53	0.0	-77.45	376.63	8.94	-68.51
C[N@@H+](CCNC(=O)C12CCC(C(=O)[O-])(CC1)CC2)C1CCCC1	REAL300004466849	1	53	0.0	-77.45	376.63	8.94	-68.51
C[N@H+](CCNC(=O)C1=CC=NC2=C(C(=O)[O-])C=NN21)C1CCCC1	REAL300004466850	0	45	0.0	-75.71	354.94	7.33	-68.38
C[N@@H+](CCNC(=O)C1=CC=NC2=C(C(=O)[O-])C=NN21)C1CCCC1	REAL300004466850	1	45	0.0	-75.71	354.94	7.33	-68.38
C[N@H+](CCNC(=O)C1=C(CC(=O)[O-])C2=CC=CC=C2N1)C1CCCC1	REAL300004466851	0	50	0.0	-79.93	385.22	8.74	-71.19
C[N@@H+](CCNC(=O)C1=C(CC(=O)[O-])C2=CC=CC=C2N1)C1CCCC1	REAL300004466851	1	50	0.0	-79.93	385.22	8.74	-71.19
C[N@H+](CCNC(=O)CC1CCCC2=CC=C(C(=O)[O-])C=C21)C1CCCC1	REAL300004466852	0	56	0.0	-72.63	411.98	10.94	-61.69
C[N@@H+](CCNC(=O)CC1CCCC2=CC=C(C(=O)[O-])C=C21)C1CCCC1	REAL300004466852	1	56	0.0	-72.63	411.98	10.94	-61.69
C[N@H+](CCNC(=O)C1=CC=C(C=CC(=O)[O-])O1)C1CCCC1	REAL300004466853	0	44	0.0	-66.84	352.63	7.62	-59.22
C[N@@H+](CCNC(=O)C1=CC=C(C=CC(=O)[O-])O1)C1CCCC1	REAL300004466853	1	44	0.0	-66.84	352.63	7.62	-59.22
C[N@H+](CCNC(=O)C1(C(=O)[O-])CC2(CCC2)C1)C1CCCC1	REAL300004466854	0	50	0.0	-54.81	368.78	8.75	-46.06
C[N@@H+](CCNC(=O)C1(C(=O)[O-])CC2(CCC2)C1)C1CCCC1	REAL300004466854	1	50	0.0	-54.81	368.78	8.75	-46.06
C[N@H+](CCNC(=O)C1=CC=C(OCC(=O)[O-])C=C1)C1CCCC1	REAL300004466855	0	47	0.0	-75.27	364.08	8.32	-66.95
C[N@@H+](CCNC(=O)C1=CC=C(OCC(=O)[O-])C=C1)C1CCCC1	REAL300004466855	1	47	0.0	-75.27	364.08	8.32	-66.95
C[N@H+](CCNC(=O)C1CC(C(=O)[O-])=NN1C1=CC=CC=C1)C1CCCC1	REAL300004466856	0	52	0.0	-81.75	401.25	8.60	-73.15
C[N@@H+](CCNC(=O)C1CC(C(=O)[O-])=NN1C1=CC=CC=C1)C1CCCC1	REAL300004466856	1	52	0.0	-81.75	401.25	8.60	-73.15
C[N@H+](CCNC(=O)C1=CC=C(CC(=O)[O-])C=C1)C1CCCC1	REAL300004466857	0	46	0.0	-72.14	355.25	8.82	-63.32
C[N@@H+](CCNC(=O)C1=CC=C(CC(=O)[O-])C=C1)C1CCCC1	REAL300004466857	1	46	0.0	-72.14	355.25	8.82	-63.32
C[N@H+](CCNC(=O)C1=CC=C(C=CC(=O)[O-])C=C1)C1CCCC1	REAL300004466858	0	47	0.0	-79.87	365.15	9.31	-70.56
C[N@@H+](CCNC(=O)C1=CC=C(C=CC(=O)[O-])C=C1)C1CCCC1	REAL300004466858	1	47	0.0	-79.87	365.15	9.31	-70.56
C[N@H+](CCNC(=O)C=CC1=CC(C(=O)[O-])=CO1)C1CCCC1	REAL300004466859	0	44	0.0	-75.23	352.15	7.47	-67.76
C[N@@H+](CCNC(=O)C=CC1=CC(C(=O)[O-])=CO1)C1CCCC1	REAL300004466859	1	44	0.0	-75.23	352.15	7.47	-67.76
C[N@H+](CCNC(=O)C1=CC=CC=C1CCC(=O)[O-])C1CCCC1	REAL300004466860	0	49	0.0	-77.38	368.06	9.56	-67.82
C[N@@H+](CCNC(=O)C1=CC=CC=C1CCC(=O)[O-])C1CCCC1	REAL300004466860	1	49	0.0	-77.38	368.06	9.56	-67.82
C[N@H+](CCNC(=O)COCC1=C(C(=O)[O-])N=CO1)C1CCCC1	REAL300004466861	0	46	0.0	-82.11	365.86	3.79	-78.32
C[N@@H+](CCNC(=O)COCC1=C(C(=O)[O-])N=CO1)C1CCCC1	REAL300004466861	1	46	0.0	-82.11	365.86	3.79	-78.32
C[N@H+](CCNC(=O)C=CC1=CC=C(C(=O)[O-])O1)C1CCCC1	REAL300004466862	0	44	0.0	-71.05	353.68	7.85	-63.20
C[N@@H+](CCNC(=O)C=CC1=CC=C(C(=O)[O-])O1)C1CCCC1	REAL300004466862	1	44	0.0	-71.05	353.68	7.85	-63.20
CC1=CC=C(C(=O)NCC[N@@H+](C)C2CCCC2)C=C1C(=O)[O-]	REAL300004466863	0	46	0.0	-83.60	349.05	8.56	-75.04
CC1=CC=C(C(=O)NCC[N@H+](C)C2CCCC2)C=C1C(=O)[O-]	REAL300004466863	1	46	0.0	-83.60	349.05	8.56	-75.04
CC1=NC=C(C(=O)[O-])C=C1C(=O)NCC[N@@H+](C)C1CCCC1	REAL300004466864	0	45	0.0	-61.84	344.53	6.90	-54.94
CC1=NC=C(C(=O)[O-])C=C1C(=O)NCC[N@H+](C)C1CCCC1	REAL300004466864	1	45	0.0	-61.84	344.53	6.90	-54.94
C[N@H+](CCNC(=O)CCCN1C=CC(C(=O)[O-])=N1)C1CCCC1	REAL300004466865	0	49	0.0	-92.43	382.76	7.58	-84.85
C[N@@H+](CCNC(=O)CCCN1C=CC(C(=O)[O-])=N1)C1CCCC1	REAL300004466865	1	49	0.0	-92.43	382.76	7.58	-84.85
C[N@H+](CCNC(=O)[C@H]1CC[C@@H](CCC(=O)[O-])O1)C1CCCC1	REAL300004466866	0	50	0.0	-81.77	376.63	7.99	-73.78
C[N@@H+](CCNC(=O)[C@H]1CC[C@@H](CCC(=O)[O-])O1)C1CCCC1	REAL300004466866	1	50	0.0	-81.77	376.63	7.99	-73.78
C[N@H+](CCNC(=O)CC[C@@H]1C[C@H](C(=O)[O-])CO1)C1CCCC1	REAL300004466867	0	50	0.0	-74.08	375.88	6.85	-67.23
C[N@@H+](CCNC(=O)CC[C@@H]1C[C@H](C(=O)[O-])CO1)C1CCCC1	REAL300004466867	1	50	0.0	-74.08	375.88	6.85	-67.23
C[N@H+](CCNC(=O)[C@@H]1C2C=CC(CC2)[C@@H]1C(=O)[O-])C1CCCC1	REAL300004466868	0	51	0.0	-58.11	364.70	9.10	-49.01
C[N@@H+](CCNC(=O)[C@@H]1C2C=CC(CC2)[C@@H]1C(=O)[O-])C1CCCC1	REAL300004466868	1	51	0.0	-58.11	364.70	9.10	-49.01
C[NH+](CCNC(=O)C[N@H+]1CCCC(C(=O)[O-])C1)C1CCCC1	REAL300004466869	1	51	0.0	-72.11	372.27	6.07	-66.04
C[N@H+](CCNC(=O)CN1CCCC(C(=O)[O-])C1)C1CCCC1	REAL300004466869	1	51	0.0	-71.98	372.25	6.09	-65.89
C[N@@H+](CCNC(=O)CN1CCCC(C(=O)[O-])C1)C1CCCC1	REAL300004466869	1	51	0.0	-71.98	372.25	6.09	-65.89
C[N@H+](CCNC(=O)C1(C(=O)[O-])CC1C1=CC=CC=C1)C1CCCC1	REAL300004466870	0	50	0.0	-48.56	372.99	9.86	-38.70
C[N@@H+](CCNC(=O)C1(C(=O)[O-])CC1C1=CC=CC=C1)C1CCCC1	REAL300004466870	1	50	0.0	-48.56	372.99	9.86	-38.70
C[N@H+](CCNC(=O)C1=C(CC(=O)[O-])C2=CC=CC=C2N1)C1CCCC1	REAL300004466871	0	50	0.0	-79.93	385.22	8.74	-71.19
C[N@@H+](CCNC(=O)C1=C(CC(=O)[O-])C2=CC=CC=C2N1)C1CCCC1	REAL300004466871	1	50	0.0	-79.93	385.22	8.74	-71.19
C[N@H+](CCNC(=O)CN1C=C(C(=O)[O-])C2=CC=CC=C21)C1CCCC1	REAL300004466872	0	50	0.0	-93.81	391.08	10.16	-83.65
C[N@@H+](CCNC(=O)CN1C=C(C(=O)[O-])C2=CC=CC=C21)C1CCCC1	REAL300004466872	1	50	0.0	-93.81	391.08	10.16	-83.65
CC1=CC=C(C(=O)[O-])C=C1C(=O)NCC[N@@H+](C)C1CCCC1	REAL300004466873	0	46	0.0	-62.79	349.11	8.72	-54.07
CC1=CC=C(C(=O)[O-])C=C1C(=O)NCC[N@H+](C)C1CCCC1	REAL300004466873	1	46	0.0	-62.79	349.11	8.72	-54.07
CC1=C(C(=O)[O-])C=NC=C1C(=O)NCC[N@@H+](C)C1CCCC1	REAL300004466874	0	45	0.0	-75.15	338.71	6.79	-68.36
CC1=C(C(=O)[O-])C=NC=C1C(=O)NCC[N@H+](C)C1CCCC1	REAL300004466874	1	45	0.0	-75.15	338.71	6.79	-68.36
CC1=CC(C(=O)[O-])=CC=C1C(=O)NCC[N@@H+](C)C1CCCC1	REAL300004466875	0	46	0.0	-75.98	349.09	8.71	-67.27
CC1=CC(C(=O)[O-])=CC=C1C(=O)NCC[N@H+](C)C1CCCC1	REAL300004466875	1	46	0.0	-75.98	349.09	8.71	-67.27
C[N@H+](CCNC(=O)C1=CC=C(C(=O)[O-])C=C1Cl)C1CCCC1	REAL300004466876	0	43	0.0	-74.54	345.55	8.54	-66.00
C[N@@H+](CCNC(=O)C1=CC=C(C(=O)[O-])C=C1Cl)C1CCCC1	REAL300004466876	1	43	0.0	-74.54	345.55	8.54	-66.00
C[N@H+](CCNC(=O)C1CC2(CC(C(=O)[O-])C2)C1)C1CCCC1	REAL300004466877	0	50	0.0	-76.62	374.01	8.88	-67.74
C[N@@H+](CCNC(=O)C1CC2(CC(C(=O)[O-])C2)C1)C1CCCC1	REAL300004466877	1	50	0.0	-76.62	374.01	8.88	-67.74
COC1=CC(C(=O)[O-])=NC(C(=O)NCC[N@H+](C)C2CCCC2)=C1	REAL300004466878	0	46	0.0	-59.00	360.94	5.62	-53.38
COC1=CC(C(=O)[O-])=NC(C(=O)NCC[N@@H+](C)C2CCCC2)=C1	REAL300004466878	1	46	0.0	-59.00	360.94	5.62	-53.38
C[N@H+](CCNC(=O)C1=CC=C(CCC(=O)[O-])C=C1)C1CCCC1	REAL300004466879	0	49	0.0	-74.61	376.65	9.62	-64.99
C[N@@H+](CCNC(=O)C1=CC=C(CCC(=O)[O-])C=C1)C1CCCC1	REAL300004466879	1	49	0.0	-74.61	376.65	9.62	-64.99
C[N@H+](CCNC(=O)C1CC2(C1)C(C(=O)[O-])C2(F)F)C1CCCC1	REAL300004466880	0	47	0.0	-73.52	367.15	8.54	-64.98
C[N@@H+](CCNC(=O)C1CC2(C1)C(C(=O)[O-])C2(F)F)C1CCCC1	REAL300004466880	1	47	0.0	-73.52	367.15	8.54	-64.98
CC1=C(C(=O)NCC[N@@H+](C)C2CCCC2)C=C(C(=O)[O-])S1	REAL300004466881	0	43	0.0	-63.87	343.50	7.88	-55.99
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C[N@H+](CCNC(=O)C1=CC2=C(SC(C(=O)[O-])=C2)S1)C1CCCC1	REAL300004466882	0	43	0.0	-76.46	362.89	8.61	-67.85
C[N@@H+](CCNC(=O)C1=CC2=C(SC(C(=O)[O-])=C2)S1)C1CCCC1	REAL300004466882	1	43	0.0	-76.46	362.89	8.61	-67.85
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C[N@H+](CCNC(=O)C1=CC2=C(C(=O)[O-])C=CC=C2S1)C1CCCC1	REAL300004466885	0	46	0.0	-81.86	368.24	9.32	-72.54
C[N@@H+](CCNC(=O)C1=CC2=C(C(=O)[O-])C=CC=C2S1)C1CCCC1	REAL300004466885	1	46	0.0	-81.86	368.24	9.32	-72.54
C[N@H+](CCNC(=O)CCC1=CC=CN=C1C(=O)[O-])C1CCCC1	REAL300004466886	0	48	0.0	-73.77	366.63	7.49	-66.28
C[N@@H+](CCNC(=O)CCC1=CC=CN=C1C(=O)[O-])C1CCCC1	REAL300004466886	1	48	0.0	-73.77	366.63	7.49	-66.28
C[N@H+](CCNC(=O)/C=C/C1=CC=C(C(=O)[O-])C=C1)C1CCCC1	REAL300004466887	0	47	0.0	-79.22	367.59	9.23	-69.99
C[N@@H+](CCNC(=O)/C=C/C1=CC=C(C(=O)[O-])C=C1)C1CCCC1	REAL300004466887	1	47	0.0	-79.22	367.59	9.23	-69.99
C[N@H+](CCNC(=O)C1(C(=O)[O-])CC2(CCC2)C1)C1CCCC1	REAL300004466888	0	50	0.0	-54.81	368.78	8.75	-46.06
C[N@@H+](CCNC(=O)C1(C(=O)[O-])CC2(CCC2)C1)C1CCCC1	REAL300004466888	1	50	0.0	-54.81	368.78	8.75	-46.06
C[N@H+](CCNC(=O)C1=CC2=C(N1)C(C(=O)[O-])=CS2)C1CCCC1	REAL300004466889	0	44	0.0	-65.52	358.24	7.05	-58.47
C[N@@H+](CCNC(=O)C1=CC2=C(N1)C(C(=O)[O-])=CS2)C1CCCC1	REAL300004466889	1	44	0.0	-65.52	358.24	7.05	-58.47
C[N@H+](CCNC(=O)C1=CC2=C(C=C(C(=O)[O-])S2)N1)C1CCCC1	REAL300004466890	0	44	0.0	-77.57	358.43	7.18	-70.39
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C[N@H+](CCNC(=O)C1=CC2=C(N1)C(C(=O)[O-])=CO2)C1CCCC1	REAL300004466891	0	44	0.0	-67.49	349.60	6.20	-61.29
C[N@@H+](CCNC(=O)C1=CC2=C(N1)C(C(=O)[O-])=CO2)C1CCCC1	REAL300004466891	1	44	0.0	-67.49	349.60	6.20	-61.29
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C[N@H+](CCNC(=O)C=CC1=CC=C(C(=O)[O-])N=C1)C1CCCC1	REAL300004466893	0	46	0.0	-80.61	363.37	7.45	-73.16
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C[N@H+](CCNC(=O)[C@@H]1[C@H]2CC[C@H](O2)[C@@H]1C(=O)[O-])C1CCCC1	REAL300004466894	0	48	0.0	-63.72	354.53	6.39	-57.33
C[N@@H+](CCNC(=O)[C@@H]1[C@H]2CC[C@H](O2)[C@@H]1C(=O)[O-])C1CCCC1	REAL300004466894	1	48	0.0	-63.72	354.53	6.39	-57.33
C[N@H+](CCNC(=O)C1=CC=CC2=C(C(=O)[O-])C=CC=C12)C1CCCC1	REAL300004466895	0	49	0.0	-82.79	369.07	10.11	-72.68
C[N@@H+](CCNC(=O)C1=CC=CC2=C(C(=O)[O-])C=CC=C12)C1CCCC1	REAL300004466895	1	49	0.0	-82.79	369.07	10.11	-72.68
CC1=CC(C(=O)[O-])=CC=C1CC(=O)NCC[N@@H+](C)C1CCCC1	REAL300004466896	0	49	0.0	-86.76	374.45	9.19	-77.57
CC1=CC(C(=O)[O-])=CC=C1CC(=O)NCC[N@H+](C)C1CCCC1	REAL300004466896	1	49	0.0	-86.76	374.45	9.19	-77.57
C[N@H+](CCNC(=O)CC1=CC(C(=O)[O-])=CS1)C1CCCC1	REAL300004466897	0	43	0.0	-81.41	349.29	7.86	-73.55
C[N@@H+](CCNC(=O)CC1=CC(C(=O)[O-])=CS1)C1CCCC1	REAL300004466897	1	43	0.0	-81.41	349.29	7.86	-73.55
C[N@H+](CCNC(=O)CC1=CC=C(C(=O)[O-])C(F)=C1)C1CCCC1	REAL300004466898	0	46	0.0	-88.21	362.29	8.75	-79.46
C[N@@H+](CCNC(=O)CC1=CC=C(C(=O)[O-])C(F)=C1)C1CCCC1	REAL300004466898	1	46	0.0	-88.21	362.29	8.75	-79.46
C[N@H+](CCNC(=O)C1=C2CCCCC2=C(C(=O)[O-])S1)C1CCCC1	REAL300004466899	0	50	0.0	-68.38	382.08	9.57	-58.81
C[N@@H+](CCNC(=O)C1=C2CCCCC2=C(C(=O)[O-])S1)C1CCCC1	REAL300004466899	1	50	0.0	-68.38	382.08	9.57	-58.81
C[N@H+](CCNC(=O)C12CCC(C(=O)[O-])(CC1)CC2)C1CCCC1	REAL300004466900	0	53	0.0	-77.45	376.63	8.94	-68.51
C[N@@H+](CCNC(=O)C12CCC(C(=O)[O-])(CC1)CC2)C1CCCC1	REAL300004466900	1	53	0.0	-77.45	376.63	8.94	-68.51
CCN(C)C1=CC=CC=C1CNC(=O)C[N@@H+]1CCCC(C(=O)[O-])C1	REAL300004466977	0	51	0.0	-46.88	388.73	8.00	-38.88
O=C([O-])C1CCC[N@H+](CC(=O)NC2CCN(C3=CC=C(F)C=C3F)C2)C1	REAL300004467201	0	49	0.0	-47.61	378.37	7.49	-40.12
O=C([O-])C1CCC[N@@H+](CC(=O)NC2CCN(C3=CC=C(F)C=C3F)C2)C1	REAL300004467201	1	49	0.0	-48.98	378.55	7.14	-41.84
O=C([O-])C1CCC[N@@H+](CC(=O)NCCSCCCO)C1	REAL300004467284	0	44	0.0	-52.21	355.27	3.94	-48.27
O=C([O-])C1CCC[N@H+](CC(=O)NCCSCCCO)C1	REAL300004467284	1	44	0.0	-52.92	355.91	3.98	-48.94
O=C([O-])C1CCC[N@@H+](CC(=O)NCC(O)C2=CC(Cl)=C3OCCOC3=C2)C1	REAL300004467406	0	50	0.0	-52.81	399.93	4.79	-48.02
O=C([O-])C1CCC[N@H+](CC(=O)NCC(O)C2=CC(Cl)=C3OCCOC3=C2)C1	REAL300004467406	1	50	0.0	-54.23	406.12	4.80	-49.43
CSC(CO)C(C)NC(=O)C[N@@H+]1CCCC(C(=O)[O-])C1	REAL300004467472	0	44	0.0	-51.41	345.49	3.88	-47.53
CSC(CO)C(C)NC(=O)C[N@H+]1CCCC(C(=O)[O-])C1	REAL300004467472	1	44	0.0	-45.93	342.23	4.82	-41.11
O=C([O-])C1CCC[N@@H+](CC(=O)NCC(O)C2=CSC=C2)C1	REAL300004467571	0	41	0.0	-48.55	330.15	4.01	-44.54
O=C([O-])C1CCC[N@H+](CC(=O)NCC(O)C2=CSC=C2)C1	REAL300004467571	1	41	0.0	-49.79	336.35	4.03	-45.76
O=C([O-])C1CCC[N@H+](CC(=O)NCC2=CC(F)=CC=C2N2CCOCC2)C1	REAL300004467679	0	53	0.0	-50.32	409.82	6.86	-43.46
O=C([O-])C1CCC[N@@H+](CC(=O)NCC2=CC(F)=CC=C2N2CCOCC2)C1	REAL300004467679	1	53	0.0	-48.50	403.56	6.86	-41.64
CN(CC1=CC=C(S(C)(=O)=O)C=C1)C(=O)C[N@@H+]1CCCC(C(=O)[O-])C1	REAL300004467803	0	49	0.0	-55.68	394.70	7.01	-48.67
CN(CC1=CC=C(S(C)(=O)=O)C=C1)C(=O)C[N@H+]1CCCC(C(=O)[O-])C1	REAL300004467803	1	49	0.0	-53.50	387.17	6.54	-46.96
CC1=[NH+]C=CN1CCCCNC(=O)C1=CC=C(C(=O)[O-])C=C1	REAL300004467921	1	41	0.0	-71.09	343.10	8.59	-62.50
CC1=[NH+]C=CN1CCCCNC(=O)C1=CC=CC(OCC(=O)[O-])=C1	REAL300004467922	1	45	0.0	-77.93	374.19	8.85	-69.08
CC1=[NH+]C=CN1CCCCNC(=O)C1=CC=CC(C(=O)[O-])=C1	REAL300004467923	1	41	0.0	-80.99	343.11	8.57	-72.42
CC1=[NH+]C=CN1CCCCNC(=O)C1=CC=C(C(=O)[O-])S1	REAL300004467924	1	38	0.0	-64.77	337.40	7.75	-57.02
CC1=[NH+]C=CN1CCCCNC(=O)C1=CC=CC(C(=O)[O-])=N1	REAL300004467925	1	40	0.0	-61.41	341.22	6.85	-54.56
CC1=[NH+]C=CN1CCCCNC(=O)C1=CC=CC=C1SC(C)C(=O)[O-]	REAL300004467926	1	48	0.0	-77.18	397.97	10.42	-66.76
CCOC1=CC(C(=O)NCCCCN2C=C[NH+]=C2C)=CC=C1OCC(=O)[O-]	REAL300004467927	1	52	0.0	-76.12	425.17	9.52	-66.60
CC1=[NH+]C=CN1CCCCNC(=O)CCC1=CC=C(C(=O)[O-])C=C1	REAL300004467928	1	47	0.0	-75.11	389.17	10.07	-65.04
CC1=[NH+]C=CN1CCCCNC(=O)C1=CC=NC(C(=O)[O-])=C1	REAL300004467929	1	40	0.0	-82.84	339.19	6.82	-76.02
CC1=[NH+]C=CN1CCCCNC(=O)C=CC1=CC=C(C(=O)[O-])C=C1	REAL300004467930	1	45	0.0	-74.70	377.63	9.78	-64.92
CC1=[NH+]C=CN1CCCCNC(=O)CNS(=O)(=O)C1=CC=C(C(=O)[O-])C=C1	REAL300004467931	1	49	0.0	-73.31	421.84	4.95	-68.36
CC1=[NH+]C=CN1CCCCNC(=O)C1=CC(C(=O)[O-])=CC([N+](=O)[O-])=C1	REAL300004467932	1	43	0.0	-70.89	371.26	9.24	-61.65
CC1=[NH+]C=CN1CCCCNC(=O)C1=CC(C(=O)[O-])=CC([N+](=O)[O-])=C1	REAL300004467933	1	43	0.0	-70.89	371.26	9.24	-61.65
CC1=[NH+]C=CN1CCCCNC(=O)C1=CC=C(N2N=CC(C(=O)[O-])=C2C)C=C1	REAL300004467934	1	51	0.0	-75.92	418.10	10.14	-65.78
CC1=[NH+]C=CN1CCCCNC(=O)C1=CC(C(=O)[O-])=NN1C1=CC=CC=C1	REAL300004467935	1	48	0.0	-85.46	400.74	10.18	-75.28
CC1=[NH+]C=CN1CCCCNC(=O)CCC1=CC=CC=C1C(=O)[O-]	REAL300004467936	1	47	0.0	-70.64	380.63	9.81	-60.83
CC1=[NH+]C=CN1CCCCNC(=O)C1=CC(C)=C(OCC(=O)[O-])C(C)=C1	REAL300004467937	1	51	0.0	-72.99	418.20	10.41	-62.58
CC1=[NH+]C=CN1CCCCNC(=O)CC1=CC=CC(C(=O)[O-])=C1	REAL300004467938	1	44	0.0	-80.30	367.78	9.25	-71.05
CC1=[NH+]C=CN1CCCCNC(=O)C1CCCC(C(=O)[O-])C1	REAL300004467939	1	47	0.0	-78.60	369.22	8.82	-69.78
CC1=[NH+]C=CN1CCCCNC(=O)C1=CC=C(C(=O)[O-])N=C1	REAL300004467940	1	40	0.0	-71.04	338.98	6.79	-64.25
CC1=[NH+]C=CN1CCCCNC(=O)C1=CC=C(C(=O)[O-])C=N1	REAL300004467941	1	40	0.0	-62.27	340.51	6.85	-55.42
CC1=[NH+]C=CN1CCCCNC(=O)C1=CC=C(C(=O)[O-])C=C1F	REAL300004467942	1	41	0.0	-71.21	347.63	8.66	-62.55
CC1=[NH+]C=CN1CCCCNC(=O)C1=CN=C(C(=O)[O-])C=N1	REAL300004467943	1	39	0.0	-64.37	336.09	4.98	-59.39
CC1=[NH+]C=CN1CCCCNC(=O)[C@H]1CC[C@H](C(=O)[O-])CC1	REAL300004467944	1	47	0.0	-70.00	367.89	8.81	-61.19
CC1=[NH+]C=CN1CCCCNC(=O)C1CCC(C(=O)[O-])CC1	REAL300004467945	1	47	0.0	-75.11	362.70	8.67	-66.44
CC1=[NH+]C=CN1CCCCNC(=O)CC1=CC=C(C(=O)[O-])C=C1	REAL300004467946	1	44	0.0	-81.29	367.78	9.26	-72.03
CC1=[NH+]C=CN1CCCCNC(=O)CN1C=C(C(=O)[O-])N=N1	REAL300004467947	1	40	0.0	-83.35	344.92	5.23	-78.12
CC1=[NH+]C=CN1CCCCNC(=O)C1=CC=C(C(=O)[O-])C(C)=N1	REAL300004467948	1	43	0.0	-62.27	356.77	7.35	-54.92
CC1=[NH+]C=CN1CCCCNC(=O)C1=CC(Br)=CC(C(=O)[O-])=C1	REAL300004467949	1	41	0.0	-73.55	364.39	9.18	-64.37
CC1=[NH+]C=CN1CCCCNC(=O)C1=CC=C(C(=O)[O-])C=C1	REAL300004467950	1	41	0.0	-71.09	343.10	8.59	-62.50
CC1=[NH+]C=CN1CCCCNC(=O)C1=CC=CC(CC(=O)[O-])=C1	REAL300004467951	1	44	0.0	-75.14	365.29	9.34	-65.80
CC1=[NH+]C=CN1CCCCNC(=O)C1=CC=CC=C1C1=CC=CC=C1C(=O)[O-]	REAL300004467952	1	51	0.0	-74.23	409.27	11.90	-62.33
CC1=[NH+]C=CN1CCCCNC(=O)C1=C(CC(=O)[O-])OC=C1	REAL300004467953	1	41	0.0	-75.24	345.54	7.49	-67.75
CC1=COC(CC(=O)[O-])=C1C(=O)NCCCCN1C=C[NH+]=C1C	REAL300004467954	1	44	0.0	-60.04	372.41	8.12	-51.92
CC1=[NH+]C=CN1CCCCNC(=O)C1=CC(C(=O)[O-])=CC=N1	REAL300004467955	1	40	0.0	-69.90	340.70	6.87	-63.03
CC1=[NH+]C=CN1CCCCNC(=O)CC1CCC(C(=O)[O-])CC1	REAL300004467956	1	50	0.0	-69.81	380.76	9.32	-60.49
CC1=[NH+]C=CN1CCCCNC(=O)C12CCC(C(=O)[O-])(CC1)C2	REAL300004467957	1	48	0.0	-78.43	377.07	8.97	-69.46
CC1=[NH+]C=CN1CCCCNC(=O)C12CCC(C(=O)[O-])(CC1)CC2	REAL300004467958	1	51	0.0	-72.30	386.67	9.48	-62.82
CC1=[NH+]C=CN1CCCCNC(=O)C1=CC=NC2=C(C(=O)[O-])C=NN21	REAL300004467959	1	43	0.0	-73.38	364.97	7.88	-65.50
CC1=[NH+]C=CN1CCCCNC(=O)C1=C(CC(=O)[O-])C2=CC=CC=C2N1	REAL300004467960	1	48	0.0	-79.71	395.25	9.29	-70.42
CC1=[NH+]C=CN1CCCCNC(=O)CC1CCCC2=CC=C(C(=O)[O-])C=C21	REAL300004467961	1	54	0.0	-71.26	422.01	11.48	-59.78
CC1=[NH+]C=CN1CCCCNC(=O)C1=C(C)OC(C(=O)[O-])=C1	REAL300004467962	1	41	0.0	-64.98	346.24	7.72	-57.26
CC1=C(C(=O)[O-])OC(C(=O)NCCCCN2C=C[NH+]=C2C)=C1	REAL300004467963	1	41	0.0	-61.34	347.46	7.56	-53.78
CC1=[NH+]C=CN1CCCCNC(=O)CN1C=C(C(=O)[O-])C=N1	REAL300004467964	1	41	0.0	-79.63	349.85	6.72	-72.91
CC1=[NH+]C=CN1CCCCNC(=O)C1=CC=C(C=CC(=O)[O-])O1	REAL300004467965	1	42	0.0	-64.27	362.66	8.17	-56.10
CC1=[NH+]C=CN1CCCCNC(=O)C1(C(=O)[O-])CC2(CCC2)C1	REAL300004467966	1	48	0.0	-55.99	374.24	9.29	-46.70
CC1=[NH+]C=CN1CCCCNC(=O)C1=CC=C(OCC(=O)[O-])C=C1	REAL300004467967	1	45	0.0	-70.82	374.11	8.85	-61.97
CC1=[NH+]C=CN1CCCCNC(=O)C1CC(C(=O)[O-])=NN1C1=CC=CC=C1	REAL300004467968	1	50	0.0	-78.54	411.24	9.13	-69.41
CC1=[NH+]C=CN1CCCCNC(=O)C1=CC=C(C(=O)[O-])C=N1	REAL300004467969	1	40	0.0	-62.27	340.51	6.85	-55.42
CC1=[NH+]C=CN1CCCCNC(=O)C1=CC(C(=O)[O-])=NN1C	REAL300004467970	1	41	0.0	-69.69	345.54	6.24	-63.45
CC1=[NH+]C=CN1CCCCNC(=O)[C@H]1C[C@@H](C)[C@H](C(=O)[O-])O1	REAL300004467971	1	45	0.0	-77.76	365.44	8.09	-69.67
CC1=[NH+]C=CN1CCCCNC(=O)C1=CC=C(CC(=O)[O-])C=C1	REAL300004467972	1	44	0.0	-68.90	365.29	9.35	-59.55
CC1=[NH+]C=CN1CCCCNC(=O)C1=CC=C(C=CC(=O)[O-])C=C1	REAL300004467973	1	45	0.0	-72.38	375.18	9.86	-62.52
CC1=[NH+]C=CN1CCCCNC(=O)C=CC1=CC(C(=O)[O-])=CO1	REAL300004467974	1	42	0.0	-71.48	362.18	8.01	-63.47
CC1=[NH+]C=CN1CCCCNC(=O)C1=CC=CC=C1CCC(=O)[O-]	REAL300004467975	1	47	0.0	-77.83	378.09	10.11	-67.72
CC1=[NH+]C=CN1CCCCNC(=O)COCC1=C(C(=O)[O-])N=CO1	REAL300004467976	1	44	0.0	-81.87	375.87	4.32	-77.55
CC1=[NH+]C=CN1CCCCNC(=O)C=CC1=CC=C(C(=O)[O-])O1	REAL300004467977	1	42	0.0	-68.16	363.71	8.40	-59.76
CC1=[NH+]C=CN1CCCCNC(=O)C1=CC=C(C)C(C(=O)[O-])=C1	REAL300004467978	1	44	0.0	-80.45	359.10	9.10	-71.35
CC1=[NH+]C=CN1CCCCNC(=O)C1=CN=CC(C(=O)[O-])=C1	REAL300004467979	1	40	0.0	-72.92	338.27	6.78	-66.14
CC1=[NH+]C=CN1CCCCNC(=O)C1=CC(C(=O)[O-])=CN=C1C	REAL300004467980	1	43	0.0	-59.64	354.55	7.44	-52.20
CC1=[NH+]C=CN1CCCCNC(=O)CN1C=CC(C(=O)[O-])=N1	REAL300004467981	1	41	0.0	-90.05	349.18	6.75	-83.30
CC1=[NH+]C=CN1CCCCNC(=O)CCCN1C=CC(C(=O)[O-])=N1	REAL300004467982	1	47	0.0	-90.08	392.79	8.12	-81.96
CC1=[NH+]C=CN1CCCCNC(=O)[C@H]1CC[C@@H](CCC(=O)[O-])O1	REAL300004467983	1	48	0.0	-79.23	386.90	8.54	-70.69
CC1=[NH+]C=CN1CCCCNC(=O)CC[C@@H]1C[C@H](C(=O)[O-])CO1	REAL300004467984	1	48	0.0	-71.53	385.89	7.39	-64.14
CC1=C(C(=O)NCCCCN2C=C[NH+]=C2C)OC(C(=O)[O-])=C1	REAL300004467985	1	41	0.0	-61.29	347.33	7.66	-53.63
CC1=[NH+]C=CN1CCCCNC(=O)[C@@H]1C2C=CC(CC2)[C@@H]1C(=O)[O-]	REAL300004467986	1	49	0.0	-61.93	374.73	9.62	-52.31
CC1=[NH+]C=CN1CCCCNC(=O)[C@H]1CCCC[C@H]1C(=O)[O-]	REAL300004467987	1	47	0.0	-74.67	356.51	9.35	-65.32
CC1=NC=CN1CCCCNC(=O)C[N@@H+]1CCCC(C(=O)[O-])C1	REAL300004467988	0	49	0.0	-56.13	380.78	8.31	-47.82
CC1=NC=CN1CCCCNC(=O)C[N@H+]1CCCC(C(=O)[O-])C1	REAL300004467988	1	49	0.0	-56.75	381.46	8.34	-48.41
CC1=[NH+]C=CN1CCCCNC(=O)C1(C(=O)[O-])CC1C1=CC=CC=C1	REAL300004467989	1	48	0.0	-53.22	383.10	10.41	-42.81
CC1=[NH+]C=CN1CCCCNC(=O)C1=C(CC(=O)[O-])C2=CC=CC=C2N1	REAL300004467990	1	48	0.0	-79.71	395.25	9.29	-70.42
CC1=[NH+]C=CN1CCCCNC(=O)CN1C=C(C(=O)[O-])C2=CC=CC=C21	REAL300004467991	1	48	0.0	-89.51	401.13	10.70	-78.81
CC1=[NH+]C=CN1CCCCNC(=O)C1CC2(CC2C(=O)[O-])C1	REAL300004467992	1	45	0.0	-78.26	365.89	8.95	-69.31
CC1=[NH+]C=CN1CCCCNC(=O)[C@H]1C[C@]1(C(=O)[O-])C(C)C	REAL300004467993	1	47	0.0	-79.32	374.90	9.33	-69.99
CC1=[NH+]C=CN1CCCCNC(=O)C1=CC(C(=O)[O-])=CC=C1C	REAL300004467994	1	44	0.0	-61.94	359.14	9.26	-52.68
CC1=[NH+]C=CN1CCCCNC(=O)C1=C(C(=O)[O-])SC=C1	REAL300004467995	1	38	0.0	-79.97	330.89	8.52	-71.45
CC1=[NH+]C=CN1CCCCNC(=O)C1=CN=CC(C(=O)[O-])=C1C	REAL300004467996	1	43	0.0	-70.65	348.77	7.34	-63.31
CC1=[NH+]C=CN1CCCCNC(=O)C1=CC=C(C(=O)[O-])C=C1C	REAL300004467997	1	44	0.0	-70.96	359.13	9.26	-61.70
CC1=[NH+]C=CN1CCCCNC(=O)C1=CC=C(C(=O)[O-])C=C1Cl	REAL300004467998	1	41	0.0	-69.81	355.59	9.09	-60.72
CC1=[NH+]C=CN1CCCCNC(=O)C1CC2(CC(C(=O)[O-])C2)C1	REAL300004467999	1	48	0.0	-73.11	384.06	9.43	-63.68
COC1=CC(C(=O)[O-])=NC(C(=O)NCCCCN2C=C[NH+]=C2C)=C1	REAL300004468000	1	44	0.0	-59.37	370.95	6.18	-53.19
CC1=[NH+]C=CN1CCCCNC(=O)C1=CC=C(C(=O)[O-])N1C	REAL300004468001	1	42	0.0	-71.43	345.73	7.80	-63.63
CC1=[NH+]C=CN1CCCCNC(=O)C1=CC=C(CCC(=O)[O-])C=C1	REAL300004468002	1	47	0.0	-70.31	386.69	10.16	-60.15
CC1=[NH+]C=CN1CCCCNC(=O)C1CC2(C1)C(C(=O)[O-])C2(F)F	REAL300004468004	1	45	0.0	-76.47	372.70	9.76	-66.71
CC1=[NH+]C=CN1CCCCNC(=O)C1=CSC(C(=O)[O-])=N1	REAL300004468005	1	37	0.0	-58.71	332.77	5.73	-52.98
CC1=[NH+]C=CN1CCCCNC(=O)C1=C(C)SC(C(=O)[O-])=C1	REAL300004468006	1	41	0.0	-62.47	353.53	8.43	-54.04
CC1=[NH+]C=CN1CCCCNC(=O)C1=CC2=C(SC(C(=O)[O-])=C2)S1	REAL300004468007	1	41	0.0	-71.52	372.92	9.15	-62.37
COC1=CC(C(=O)[O-])=C(Cl)C(C(=O)NCCCCN2C=C[NH+]=C2C)=C1	REAL300004468008	1	45	0.0	-74.10	380.81	8.25	-65.85
CC1=[NH+]C=CN1CCCCNC(=O)C1=C(F)C=CC(C(=O)[O-])=C1C	REAL300004468009	1	44	0.0	-63.09	367.04	8.87	-54.22
CC1=[NH+]C=CN1CCCCNC(=O)C1=CC2=C(C(=O)[O-])C=CC=C2S1	REAL300004468010	1	44	0.0	-80.30	378.27	9.85	-70.45
CC1=[NH+]C=CN1CCCCNC(=O)CCC1=CC=CN=C1C(=O)[O-]	REAL300004468011	1	46	0.0	-74.07	376.67	8.04	-66.03
CC1=[NH+]C=CN1CCCCNC(=O)C12CC(C(=O)[O-])(C1)CO2	REAL300004468012	1	43	0.0	-65.47	353.42	6.14	-59.33
CC1=[NH+]C=CN1CCCCNC(=O)/C=C/C1=CC=C(C(=O)[O-])C=C1	REAL300004468013	1	45	0.0	-74.72	377.63	9.78	-64.94
CC1=[NH+]C=CN1CCCCNC(=O)C1(C(=O)[O-])CC2(CCC2)C1	REAL300004468014	1	48	0.0	-55.99	374.24	9.29	-46.70
CC1=[NH+]C=CN1CCCCNC(=O)C1=C(C(=O)[O-])C=NN1C	REAL300004468015	1	41	0.0	-69.80	349.08	6.00	-63.80
CC1=[NH+]C=CN1CCCCNC(=O)C1=CC2=C(N1)C(C(=O)[O-])=CS2	REAL300004468016	1	42	0.0	-63.54	368.28	7.59	-55.95
CC1=[NH+]C=CN1CCCCNC(=O)C1=CC2=C(C=C(C(=O)[O-])S2)N1	REAL300004468017	1	42	0.0	-71.81	368.46	7.73	-64.08
CC1=[NH+]C=CN1CCCCNC(=O)C1=CC2=C(N1)C(C(=O)[O-])=CO2	REAL300004468018	1	42	0.0	-64.68	359.63	6.73	-57.95
CC1=[NH+]C=CN1CCCCNC(=O)C1=CC=CC(C(=O)[O-])=C1C	REAL300004468019	1	44	0.0	-77.63	353.26	9.12	-68.51
CC1=[NH+]C=CN1CCCCNC(=O)C=CC1=CC=C(C(=O)[O-])N=C1	REAL300004468020	1	44	0.0	-76.22	373.40	7.99	-68.23
CC1=[NH+]C=CN1CCCCNC(=O)C1=CC(C(=O)[O-])=CS1	REAL300004468021	1	38	0.0	-75.83	336.32	7.59	-68.24
CC1=[NH+]C=CN1CCCCNC(=O)[C@@H]1[C@H]2CC[C@H](O2)[C@@H]1C(=O)[O-]	REAL300004468022	1	46	0.0	-69.18	363.34	6.95	-62.23
CC1=[NH+]C=CN1CCCCNC(=O)C1=CC=CC2=C(C(=O)[O-])C=CC=C12	REAL300004468023	1	47	0.0	-76.77	379.11	10.65	-66.12
CC1=[NH+]C=CN1CCCCNC(=O)[C@@]1(C(C)C)C[C@H]1C(=O)[O-]	REAL300004468024	1	47	0.0	-65.15	373.10	8.79	-56.36
CC1=[NH+]C=CN1CCCCNC(=O)CC1=CC=C(C(=O)[O-])C=C1C	REAL300004468025	1	47	0.0	-82.39	384.49	9.73	-72.66
CC1=[NH+]C=CN1CCCCNC(=O)CC1=CC(C(=O)[O-])=CS1	REAL300004468026	1	41	0.0	-79.18	359.32	8.39	-70.79
CC1=[NH+]C=CN1CCCCNC(=O)CC1=CC=C(C(=O)[O-])C(F)=C1	REAL300004468027	1	44	0.0	-84.09	372.32	9.29	-74.80
CC1=[NH+]C=CN1CCCCNC(=O)C1=C2CCCCC2=C(C(=O)[O-])S1	REAL300004468028	1	48	0.0	-65.60	392.11	10.11	-55.49
CC1=[NH+]C=CN1CCCCNC(=O)C12CCC(C(=O)[O-])(CC1)CC2	REAL300004468029	1	51	0.0	-72.30	386.67	9.48	-62.82
CCC1=NN=CN1CCNC(=O)C[N@@H+]1CCCC(C(=O)[O-])C1	REAL300004468072	0	45	0.0	-62.10	349.04	8.09	-54.01
CCC1=NN=CN1CCNC(=O)C[N@H+]1CCCC(C(=O)[O-])C1	REAL300004468072	1	45	0.0	-58.42	347.13	7.65	-50.77
O=C([O-])C1=CC=C(C(=O)N2CCC(C[NH+]3CCCC3)C2)C=C1	REAL300004468104	0	44	0.0	-77.53	336.21	9.10	-68.43
O=C([O-])COC1=CC=CC(C(=O)N2CCC(C[NH+]3CCCC3)C2)=C1	REAL300004468105	0	48	0.0	-83.02	367.19	9.40	-73.62
O=C([O-])C1=CC=CC(C(=O)N2CCC(C[NH+]3CCCC3)C2)=C1	REAL300004468106	0	44	0.0	-86.28	336.11	9.11	-77.17
O=C([O-])C1=CC=C(C(=O)N2CCC(C[NH+]3CCCC3)C2)S1	REAL300004468107	0	41	0.0	-73.09	330.70	8.46	-64.63
O=C([O-])C1=CC=CC(C(=O)N2CCC(C[NH+]3CCCC3)C2)=N1	REAL300004468108	0	43	0.0	-67.63	336.11	8.18	-59.45
CC(SC1=CC=CC=C1C(=O)N1CCC(C[NH+]2CCCC2)C1)C(=O)[O-]	REAL300004468109	0	51	0.0	-77.97	389.44	10.65	-67.32
CCOC1=CC(C(=O)N2CCC(C[NH+]3CCCC3)C2)=CC=C1OCC(=O)[O-]	REAL300004468110	0	55	0.0	-81.72	418.33	10.06	-71.66
O=C([O-])C1=CC=C(CCC(=O)N2CCC(C[NH+]3CCCC3)C2)C=C1	REAL300004468111	0	50	0.0	-81.29	388.48	11.16	-70.13
O=C([O-])C1=CC(C(=O)N2CCC(C[NH+]3CCCC3)C2)=CC=N1	REAL300004468112	0	43	0.0	-88.19	332.20	7.40	-80.79
O=C([O-])C1=CC=C(C=CC(=O)N2CCC(C[NH+]3CCCC3)C2)C=C1	REAL300004468113	0	48	0.0	-78.49	376.07	10.79	-67.70
O=C([O-])C1=CC=C(S(=O)(=O)NCC(=O)N2CCC(C[NH+]3CCCC3)C2)C=C1	REAL300004468114	0	52	0.0	-79.98	415.05	5.72	-74.26
O=C([O-])C1=CC(C(=O)N2CCC(C[NH+]3CCCC3)C2)=CC([N+](=O)[O-])=C1	REAL300004468115	0	46	0.0	-65.50	363.71	9.74	-55.76
O=C([O-])C1=CC(C(=O)N2CCC(C[NH+]3CCCC3)C2)=CC([N+](=O)[O-])=C1	REAL300004468116	0	46	0.0	-65.50	363.71	9.74	-55.76
CC1=C(C(=O)[O-])C=NN1C1=CC=C(C(=O)N2CCC(C[NH+]3CCCC3)C2)C=C1	REAL300004468117	0	54	0.0	-84.48	410.59	10.65	-73.83
O=C([O-])C1=NN(C2=CC=CC=C2)C(C(=O)N2CCC(C[NH+]3CCCC3)C2)=C1	REAL300004468118	0	51	0.0	-80.73	393.76	10.23	-70.50
O=C([O-])C1=CC=CC=C1CCC(=O)N1CCC(C[NH+]2CCCC2)C1	REAL300004468119	0	50	0.0	-76.72	379.95	10.89	-65.83
CC1=CC(C(=O)N2CCC(C[NH+]3CCCC3)C2)=CC(C)=C1OCC(=O)[O-]	REAL300004468120	0	54	0.0	-79.05	408.24	10.76	-68.29
O=C([O-])C1=CC=CC(CC(=O)N2CCC(C[NH+]3CCCC3)C2)=C1	REAL300004468121	0	47	0.0	-86.36	367.07	10.33	-76.03
O=C([O-])C1CCCC(C(=O)N2CCC(C[NH+]3CCCC3)C2)C1	REAL300004468122	0	50	0.0	-80.18	351.26	9.35	-70.83
O=C([O-])C1=CC=C(C(=O)N2CCC(C[NH+]3CCCC3)C2)C=N1	REAL300004468123	0	43	0.0	-80.97	331.37	7.27	-73.70
O=C([O-])C1=CC=C(C(=O)N2CCC(C[NH+]3CCCC3)C2)N=C1	REAL300004468124	0	43	0.0	-70.14	335.40	8.25	-61.89
O=C([O-])C1=CC=C(C(=O)N2CCC(C[NH+]3CCCC3)C2)C(F)=C1	REAL300004468125	0	44	0.0	-74.82	340.20	8.98	-65.84
O=C([O-])C1=CN=C(C(=O)N2CCC(C[NH+]3CCCC3)C2)C=N1	REAL300004468126	0	42	0.0	-71.28	330.92	6.32	-64.96
O=C([O-])[C@H]1CC[C@H](C(=O)N2CCC(C[NH+]3CCCC3)C2)CC1	REAL300004468127	0	50	0.0	-76.39	366.39	9.70	-66.69
O=C([O-])C1CCC(C(=O)N2CCC(C[NH+]3CCCC3)C2)CC1	REAL300004468128	0	50	0.0	-78.81	360.76	9.40	-69.41
O=C([O-])C1=CC=C(CC(=O)N2CCC(C[NH+]3CCCC3)C2)C=C1	REAL300004468129	0	47	0.0	-88.22	367.02	10.35	-77.87
O=C([O-])C1=CN(CC(=O)N2CCC(C[NH+]3CCCC3)C2)N=N1	REAL300004468130	0	43	0.0	-90.13	344.22	6.30	-83.83
CC1=NC(C(=O)N2CCC(C[NH+]3CCCC3)C2)=CC=C1C(=O)[O-]	REAL300004468131	0	46	0.0	-69.32	346.29	8.43	-60.89
O=C([O-])C1=CC(Br)=CC(C(=O)N2CCC(C[NH+]3CCCC3)C2)=C1	REAL300004468132	0	44	0.0	-65.61	356.84	9.67	-55.94
O=C([O-])C1=CC=C(C(=O)N2CCC(C[NH+]3CCCC3)C2)C=C1	REAL300004468133	0	44	0.0	-77.53	336.21	9.10	-68.43
O=C([O-])CC1=CC=CC(C(=O)N2CCC(C[NH+]3CCCC3)C2)=C1	REAL300004468134	0	47	0.0	-80.80	358.41	9.87	-70.93
O=C([O-])C1=CC=CC=C1C1=CC=CC=C1C(=O)N1CCC(C[NH+]2CCCC2)C1	REAL300004468135	0	54	0.0	-66.27	404.96	12.36	-53.91
O=C([O-])CC1=C(C(=O)N2CCC(C[NH+]3CCCC3)C2)C=CO1	REAL300004468136	0	44	0.0	-79.47	332.34	7.84	-71.63
CC1=COC(CC(=O)[O-])=C1C(=O)N1CCC(C[NH+]2CCCC2)C1	REAL300004468137	0	47	0.0	-62.43	364.51	8.89	-53.54
O=C([O-])C1=CC=NC(C(=O)N2CCC(C[NH+]3CCCC3)C2)=C1	REAL300004468138	0	43	0.0	-76.13	330.22	7.96	-68.17
O=C([O-])C1CCC(CC(=O)N2CCC(C[NH+]3CCCC3)C2)CC1	REAL300004468139	0	53	0.0	-83.13	386.37	10.49	-72.64
O=C([O-])C12CCC(C(=O)N3CCC(C[NH+]4CCCC4)C3)(CC1)C2	REAL300004468140	0	51	0.0	-74.37	364.29	9.53	-64.84
O=C([O-])C12CCC(C(=O)N3CCC(C[NH+]4CCCC4)C3)(CC1)CC2	REAL300004468141	0	54	0.0	-77.41	374.49	9.86	-67.55
O=C([O-])C1=C2N=CC=C(C(=O)N3CCC(C[NH+]4CCCC4)C3)N2N=C1	REAL300004468142	0	46	0.0	-93.49	364.15	8.01	-85.48
O=C([O-])CC1=C(C(=O)N2CCC(C[NH+]3CCCC3)C2)NC2=CC=CC=C21	REAL300004468143	0	51	0.0	-89.73	383.00	10.16	-79.57
O=C([O-])C1=CC=C2CCCC(CC(=O)N3CCC(C[NH+]4CCCC4)C3)C2=C1	REAL300004468144	0	57	0.0	-76.60	415.23	12.27	-64.33
CC1=C(C(=O)N2CCC(C[NH+]3CCCC3)C2)C=C(C(=O)[O-])O1	REAL300004468145	0	44	0.0	-71.47	340.12	8.34	-63.13
CC1=C(C(=O)[O-])OC(C(=O)N2CCC(C[NH+]3CCCC3)C2)=C1	REAL300004468146	0	44	0.0	-68.89	342.98	8.51	-60.38
O=C([O-])C1=CN(CC(=O)N2CCC(C[NH+]3CCCC3)C2)N=C1	REAL300004468147	0	44	0.0	-86.47	349.14	7.79	-78.68
O=C([O-])C=CC1=CC=C(C(=O)N2CCC(C[NH+]3CCCC3)C2)O1	REAL300004468148	0	45	0.0	-70.51	352.82	8.86	-61.65
O=C([O-])C1(C(=O)N2CCC(C[NH+]3CCCC3)C2)CC2(CCC2)C1	REAL300004468149	0	51	0.0	-69.77	370.00	9.85	-59.92
O=C([O-])COC1=CC=C(C(=O)N2CCC(C[NH+]3CCCC3)C2)C=C1	REAL300004468150	0	48	0.0	-76.51	367.22	9.38	-67.13
O=C([O-])C1=NN(C2=CC=CC=C2)C(C(=O)N2CCC(C[NH+]3CCCC3)C2)C1	REAL300004468151	0	53	0.0	-86.46	409.16	10.11	-76.35
O=C([O-])CSCCC(=O)N1CCC(C[NH+]2CCCC2)C1	REAL300004468152	0	44	0.0	-75.62	346.16	8.57	-67.05
O=C([O-])C1=CC=C(C(=O)N2CCC(C[NH+]3CCCC3)C2)N=C1	REAL300004468153	0	43	0.0	-70.14	335.40	8.25	-61.89
CN1N=C(C(=O)[O-])C=C1C(=O)N1CCC(C[NH+]2CCCC2)C1	REAL300004468154	0	44	0.0	-76.60	337.72	6.87	-69.73
C[C@@H]1C[C@H](C(=O)N2CCC(C[NH+]3CCCC3)C2)O[C@H]1C(=O)[O-]	REAL300004468155	0	48	0.0	-86.07	360.01	9.01	-77.06
O=C([O-])CC1=CC=C(C(=O)N2CCC(C[NH+]3CCCC3)C2)C=C1	REAL300004468156	0	47	0.0	-74.03	358.53	9.88	-64.15
O=C([O-])C=CC1=CC=C(C(=O)N2CCC(C[NH+]3CCCC3)C2)C=C1	REAL300004468157	0	48	0.0	-78.05	368.29	10.39	-67.66
O=C([O-])C1=COC(C=CC(=O)N2CCC(C[NH+]3CCCC3)C2)=C1	REAL300004468158	0	45	0.0	-75.85	359.78	8.95	-66.90
O=C([O-])CCC1=CC=CC=C1C(=O)N1CCC(C[NH+]2CCCC2)C1	REAL300004468159	0	50	0.0	-72.66	378.66	10.69	-61.97
O=C([O-])C1=C(COCC(=O)N2CCC(C[NH+]3CCCC3)C2)OC=N1	REAL300004468160	0	47	0.0	-85.37	369.05	5.08	-80.29
O=C([O-])C1=CC=C(C=CC(=O)N2CCC(C[NH+]3CCCC3)C2)O1	REAL300004468161	0	45	0.0	-74.43	361.47	9.35	-65.08
CC1=CC=C(C(=O)N2CCC(C[NH+]3CCCC3)C2)C=C1C(=O)[O-]	REAL300004468162	0	47	0.0	-86.37	346.10	9.30	-77.07
O=C([O-])C1=CN=CC(C(=O)N2CCC(C[NH+]3CCCC3)C2)=C1	REAL300004468163	0	43	0.0	-65.84	331.24	7.37	-58.47
CC1=NC=C(C(=O)[O-])C=C1C(=O)N1CCC(C[NH+]2CCCC2)C1	REAL300004468164	0	46	0.0	-67.21	353.31	7.98	-59.23
O=C([O-])C1=NN(CC(=O)N2CCC(C[NH+]3CCCC3)C2)C=C1	REAL300004468165	0	44	0.0	-97.93	347.66	7.70	-90.23
O=C([O-])C1=NN(CCCC(=O)N2CCC(C[NH+]3CCCC3)C2)C=C1	REAL300004468166	0	50	0.0	-96.93	392.08	9.21	-87.72
O=C([O-])CC[C@@H]1CC[C@H](C(=O)N2CCC(C[NH+]3CCCC3)C2)O1	REAL300004468167	0	51	0.0	-87.11	381.54	9.37	-77.74
O=C([O-])[C@@H]1CO[C@H](CCC(=O)N2CCC(C[NH+]3CCCC3)C2)C1	REAL300004468168	0	51	0.0	-77.68	383.77	8.41	-69.27
CC1=C(C(=O)N2CCC(C[NH+]3CCCC3)C2)OC(C(=O)[O-])=C1	REAL300004468169	0	44	0.0	-69.31	336.58	8.30	-61.01
O=C([O-])[C@H]1C2C=CC(CC2)[C@H]1C(=O)N1CCC(C[NH+]2CCCC2)C1	REAL300004468170	0	52	0.0	-77.24	358.41	10.56	-66.68
O=C([O-])[C@@H]1CCCC[C@@H]1C(=O)N1CCC(C[NH+]2CCCC2)C1	REAL300004468171	0	50	0.0	-66.14	354.75	9.69	-56.45
O=C([O-])C1(C(=O)N2CCC(C[NH+]3CCCC3)C2)CC1C1=CC=CC=C1	REAL300004468173	0	51	0.0	-73.50	384.71	10.93	-62.57
O=C([O-])CC1=C(C(=O)N2CCC(C[NH+]3CCCC3)C2)NC2=CC=CC=C21	REAL300004468174	0	51	0.0	-89.73	383.00	10.16	-79.57
O=C([O-])C1=CN(CC(=O)N2CCC(C[NH+]3CCCC3)C2)C2=CC=CC=C12	REAL300004468175	0	51	0.0	-97.43	399.61	11.69	-85.74
O=C([O-])C1CC12CC(C(=O)N1CCC(C[NH+]3CCCC3)C1)C2	REAL300004468176	0	48	0.0	-71.06	364.73	10.00	-61.06
CC(C)[C@@]1(C(=O)[O-])C[C@@H]1C(=O)N1CCC(C[NH+]2CCCC2)C1	REAL300004468177	0	50	0.0	-80.65	371.07	10.76	-69.89
CC1=CC=C(C(=O)[O-])C=C1C(=O)N1CCC(C[NH+]2CCCC2)C1	REAL300004468178	0	47	0.0	-70.86	358.76	9.80	-61.06
O=C([O-])C1=C(C(=O)N2CCC(C[NH+]3CCCC3)C2)C=CS1	REAL300004468179	0	41	0.0	-79.19	328.25	9.27	-69.92
CC1=C(C(=O)[O-])C=NC=C1C(=O)N1CCC(C[NH+]2CCCC2)C1	REAL300004468180	0	46	0.0	-73.16	348.36	7.94	-65.22
CC1=CC(C(=O)[O-])=CC=C1C(=O)N1CCC(C[NH+]2CCCC2)C1	REAL300004468181	0	47	0.0	-76.43	351.56	9.48	-66.95
O=C([O-])C1=CC=C(C(=O)N2CCC(C[NH+]3CCCC3)C2)C(Cl)=C1	REAL300004468182	0	44	0.0	-73.95	348.92	9.40	-64.55
O=C([O-])C1CC2(C1)CC(C(=O)N1CCC(C[NH+]3CCCC3)C1)C2	REAL300004468183	0	51	0.0	-78.11	382.14	10.44	-67.67
COC1=CC(C(=O)[O-])=NC(C(=O)N2CCC(C[NH+]3CCCC3)C2)=C1	REAL300004468184	0	47	0.0	-65.72	366.51	7.58	-58.14
CN1C(C(=O)[O-])=CC=C1C(=O)N1CCC(C[NH+]2CCCC2)C1	REAL300004468185	0	45	0.0	-77.50	332.70	8.12	-69.38
O=C([O-])CCC1=CC=C(C(=O)N2CCC(C[NH+]3CCCC3)C2)C=C1	REAL300004468186	0	50	0.0	-75.62	379.93	10.68	-64.94
CC1=NNC(C(=O)N2CCC(C[NH+]3CCCC3)C2)=C1C(=O)[O-]	REAL300004468187	0	44	0.0	-84.50	331.82	7.40	-77.10
CC1=C(C(=O)[O-])C(C(=O)N2CCC(C[NH+]3CCCC3)C2)=NN1	REAL300004468187	1	44	0.0	-80.87	331.22	7.38	-73.49
O=C([O-])C1C(F)(F)C12CC(C(=O)N1CCC(C[NH+]3CCCC3)C1)C2	REAL300004468188	0	48	0.0	-77.00	376.33	10.15	-66.85
O=C([O-])C1=NC(C(=O)N2CCC(C[NH+]3CCCC3)C2)=CS1	REAL300004468189	0	40	0.0	-65.79	321.62	6.75	-59.04
CC1=C(C(=O)N2CCC(C[NH+]3CCCC3)C2)C=C(C(=O)[O-])S1	REAL300004468190	0	44	0.0	-69.41	344.67	8.97	-60.44
O=C([O-])C1=CC2=C(S1)SC(C(=O)N1CCC(C[NH+]3CCCC3)C1)=C2	REAL300004468191	0	44	0.0	-80.28	360.10	9.54	-70.74
COC1=CC(C(=O)[O-])=C(Cl)C(C(=O)N2CCC(C[NH+]3CCCC3)C2)=C1	REAL300004468192	0	48	0.0	-79.70	379.34	8.86	-70.84
CC1=C(C(=O)[O-])C=CC(F)=C1C(=O)N1CCC(C[NH+]2CCCC2)C1	REAL300004468193	0	47	0.0	-69.91	360.17	9.58	-60.33
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CC1=C(C(=O)[O-])C=CC=C1C(=O)NC1C[N@@H+](CC2=CC=CC=C2)CCC1CO	REAL300004468683	1	54	0.0	-75.95	402.32	7.78	-68.17
O=C([O-])C1=CC=C(C=CC(=O)NC2C[N@@H+](CC3=CC=CC=C3)CCC2CO)C=N1	REAL300004468684	0	54	0.0	-79.81	424.12	6.88	-72.93
O=C([O-])C1=CC=C(C=CC(=O)NC2C[N@H+](CC3=CC=CC=C3)CCC2CO)C=N1	REAL300004468684	1	54	0.0	-79.84	424.09	6.89	-72.95
O=C([O-])C1=CSC(C(=O)NC2C[N@@H+](CC3=CC=CC=C3)CCC2CO)=C1	REAL300004468685	1	48	0.0	-75.09	387.05	6.48	-68.61
O=C([O-])C1=CSC(C(=O)NC2C[N@H+](CC3=CC=CC=C3)CCC2CO)=C1	REAL300004468685	1	48	0.0	-75.14	387.01	6.48	-68.66
O=C([O-])[C@H]1[C@@H]2CC[C@@H](O2)[C@H]1C(=O)NC1C[N@@H+](CC2=CC=CC=C2)CCC1CO	REAL300004468686	0	56	0.0	-48.07	414.32	5.87	-42.20
O=C([O-])[C@H]1[C@@H]2CC[C@@H](O2)[C@H]1C(=O)NC1C[N@H+](CC2=CC=CC=C2)CCC1CO	REAL300004468686	1	56	0.0	-67.32	422.21	6.66	-60.66
CC(C)[C@]1(C(=O)NC2C[N@H+](CC3=CC=CC=C3)CCC2CO)C[C@H]1C(=O)[O-]	REAL300004468687	0	57	0.0	-39.25	419.66	7.73	-31.52
CC(C)[C@]1(C(=O)NC2C[N@@H+](CC3=CC=CC=C3)CCC2CO)C[C@H]1C(=O)[O-]	REAL300004468687	1	57	0.0	-34.00	419.65	8.40	-25.60
CC1=CC(C(=O)[O-])=CC=C1CC(=O)NC1C[N@H+](CC2=CC=CC=C2)CCC1CO	REAL300004468688	0	57	0.0	-85.91	439.84	9.43	-76.48
CC1=CC(C(=O)[O-])=CC=C1CC(=O)NC1C[N@@H+](CC2=CC=CC=C2)CCC1CO	REAL300004468688	1	57	0.0	-82.41	433.46	8.35	-74.06
O=C([O-])C1=CSC(CC(=O)NC2C[N@@H+](CC3=CC=CC=C3)CCC2CO)=C1	REAL300004468689	0	51	0.0	-77.09	414.69	8.09	-69.00
O=C([O-])C1=CSC(CC(=O)NC2C[N@H+](CC3=CC=CC=C3)CCC2CO)=C1	REAL300004468689	1	51	0.0	-82.80	414.69	8.10	-74.70
CC1(C)[C@H](C(=O)[O-])[C@@H]1C(=O)NC1C[N@H+](CC2=CC=CC=C2)CCC1CO	REAL300004468690	0	54	0.0	-67.62	400.42	7.00	-60.62
CC1(C)[C@H](C(=O)[O-])[C@@H]1C(=O)NC1C[N@@H+](CC2=CC=CC=C2)CCC1CO	REAL300004468690	1	54	0.0	-51.07	409.81	7.35	-43.72
C[NH+](C)C1CCCN(C(=O)C2=CC=CC(OCC(=O)[O-])=C2)CC1	REAL300004468721	0	47	0.0	-74.48	350.50	9.18	-65.30
CC(SC1=CC=CC=C1C(=O)N1CCCC([NH+](C)C)CC1)C(=O)[O-]	REAL300004468722	0	50	0.0	-66.12	377.13	10.74	-55.38
CCOC1=CC(C(=O)N2CCCC([NH+](C)C)CC2)=CC=C1OCC(=O)[O-]	REAL300004468723	0	54	0.0	-82.54	392.63	9.60	-72.94
C[NH+](C)C1CCCN(C(=O)CCC2=CC=C(C(=O)[O-])C=C2)CC1	REAL300004468724	0	49	0.0	-77.80	363.99	10.62	-67.18
C[NH+](C)C1CCCN(C(=O)C=CC2=CC=C(C(=O)[O-])C=C2)CC1	REAL300004468725	0	47	0.0	-78.90	351.86	10.34	-68.56
C[NH+](C)C1CCCN(C(=O)CNS(=O)(=O)C2=CC=C(C(=O)[O-])C=C2)CC1	REAL300004468726	0	51	0.0	-73.09	396.65	5.46	-67.63
C[NH+](C)C1CCCN(C(=O)C2=CC(C(=O)[O-])=CC([N+](=O)[O-])=C2)CC1	REAL300004468727	0	45	0.0	-80.22	340.97	9.43	-70.79
C[NH+](C)C1CCCN(C(=O)C2=CC(C(=O)[O-])=CC([N+](=O)[O-])=C2)CC1	REAL300004468728	0	45	0.0	-80.22	340.97	9.43	-70.79
CC1=C(C(=O)[O-])C=NN1C1=CC=C(C(=O)N2CCCC([NH+](C)C)CC2)C=C1	REAL300004468729	0	53	0.0	-77.82	391.13	10.28	-67.54
C[NH+](C)C1CCCN(C(=O)C2=CC(C(=O)[O-])=NN2C2=CC=CC=C2)CC1	REAL300004468730	0	50	0.0	-74.07	374.61	10.09	-63.98
C[NH+](C)C1CCCN(C(=O)CCC2=CC=CC=C2C(=O)[O-])CC1	REAL300004468731	0	49	0.0	-75.72	355.08	10.35	-65.37
CC1=CC(C(=O)N2CCCC([NH+](C)C)CC2)=CC(C)=C1OCC(=O)[O-]	REAL300004468732	0	53	0.0	-74.81	393.20	10.68	-64.13
C[NH+](C)C1CCCN(C(=O)CC2=CC=CC(C(=O)[O-])=C2)CC1	REAL300004468733	0	46	0.0	-77.12	342.60	9.80	-67.32
C[NH+](C)C1CCCN(C(=O)C2=CC=C(C(=O)[O-])C=C2F)CC1	REAL300004468734	0	43	0.0	-70.47	326.54	9.01	-61.46
C[NH+](C)C1CCCN(C(=O)CC2=CC=C(C(=O)[O-])C=C2)CC1	REAL300004468735	0	46	0.0	-83.86	342.60	9.81	-74.05
CC1=NC(C(=O)N2CCCC([NH+](C)C)CC2)=CC=C1C(=O)[O-]	REAL300004468736	0	45	0.0	-63.62	328.55	8.93	-54.69
C[NH+](C)C1CCCN(C(=O)C2=CC(Br)=CC(C(=O)[O-])=C2)CC1	REAL300004468737	0	43	0.0	-83.41	331.84	9.24	-74.17
C[NH+](C)C1CCCN(C(=O)C2=CC=CC(CC(=O)[O-])=C2)CC1	REAL300004468738	0	46	0.0	-85.29	332.75	9.41	-75.88
C[NH+](C)C1CCCN(C(=O)C2=CC=CC=C2C2=CC=CC=C2C(=O)[O-])CC1	REAL300004468739	0	53	0.0	-82.38	377.49	12.63	-69.75
CC1=COC(CC(=O)[O-])=C1C(=O)N1CCCC([NH+](C)C)CC1	REAL300004468740	0	46	0.0	-80.39	346.59	8.67	-71.72
C[NH+](C)C1CCCN(C(=O)CC2CCC(C(=O)[O-])CC2)CC1	REAL300004468741	0	52	0.0	-63.47	354.38	9.79	-53.68
C[NH+](C)C1CCCN(C(=O)C23CCC(C(=O)[O-])(CC2)C3)CC1	REAL300004468742	0	50	0.0	-67.73	341.80	9.15	-58.58
C[NH+](C)C1CCCN(C(=O)C23CCC(C(=O)[O-])(CC2)CC3)CC1	REAL300004468743	0	53	0.0	-76.15	352.73	9.46	-66.69
C[NH+](C)C1CCCN(C(=O)C2=CC=NC3=C(C(=O)[O-])C=NN32)CC1	REAL300004468744	0	45	0.0	-83.42	348.30	7.94	-75.48
C[NH+](C)C1CCCN(C(=O)C2=C(CC(=O)[O-])C3=CC=CC=C3N2)CC1	REAL300004468745	0	50	0.0	-68.85	371.81	9.45	-59.40
C[NH+](C)C1CCCN(C(=O)CC2CCCC3=CC=C(C(=O)[O-])C=C32)CC1	REAL300004468746	0	56	0.0	-75.74	398.85	12.18	-63.56
C[NH+](C)C1CCCN(C(=O)C2=CC=C(C=CC(=O)[O-])O2)CC1	REAL300004468747	0	44	0.0	-60.12	335.87	8.97	-51.15
C[NH+](C)C1CCCN(C(=O)C2(C(=O)[O-])CC3(CCC3)C2)CC1	REAL300004468748	0	50	0.0	-64.25	344.47	9.47	-54.78
C[NH+](C)C1CCCN(C(=O)C2=CC=C(OCC(=O)[O-])C=C2)CC1	REAL300004468749	0	47	0.0	-77.51	341.41	8.92	-68.59
C[NH+](C)C1CCCN(C(=O)C2CC(C(=O)[O-])=NN2C2=CC=CC=C2)CC1	REAL300004468750	0	52	0.0	-76.94	386.88	9.75	-67.19
C[NH+](C)C1CCCN(C(=O)C2=CC=C(CC(=O)[O-])C=C2)CC1	REAL300004468751	0	46	0.0	-74.43	332.58	9.40	-65.03
C[NH+](C)C1CCCN(C(=O)C2=CC=C(C=CC(=O)[O-])C=C2)CC1	REAL300004468752	0	47	0.0	-78.27	342.50	9.91	-68.36
C[NH+](C)C1CCCN(C(=O)C=CC2=CC(C(=O)[O-])=CO2)CC1	REAL300004468753	0	44	0.0	-76.02	335.68	8.57	-67.45
C[NH+](C)C1CCCN(C(=O)C2=CC=CC=C2CCC(=O)[O-])CC1	REAL300004468754	0	49	0.0	-70.54	357.39	10.44	-60.10
C[NH+](C)C1CCCN(C(=O)COCC2=C(C(=O)[O-])N=CO2)CC1	REAL300004468755	0	46	0.0	-85.76	350.71	4.90	-80.86
C[NH+](C)C1CCCN(C(=O)C=CC2=CC=C(C(=O)[O-])O2)CC1	REAL300004468756	0	44	0.0	-66.55	337.38	8.92	-57.63
CC1=CC=C(C(=O)N2CCCC([NH+](C)C)CC2)C=C1C(=O)[O-]	REAL300004468757	0	46	0.0	-77.01	335.25	9.43	-67.58
CC1=NC=C(C(=O)[O-])C=C1C(=O)N1CCCC([NH+](C)C)CC1	REAL300004468758	0	45	0.0	-69.11	333.54	7.61	-61.50
C[NH+](C)C1CCCN(C(=O)CCCN2C=CC(C(=O)[O-])=N2)CC1	REAL300004468759	0	49	0.0	-89.75	367.62	8.68	-81.07
C[NH+](C)C1CCCN(C(=O)[C@H]2CC[C@@H](CCC(=O)[O-])O2)CC1	REAL300004468760	0	50	0.0	-82.03	359.09	8.99	-73.04
C[NH+](C)C1CCCN(C(=O)CC[C@@H]2C[C@H](C(=O)[O-])CO2)CC1	REAL300004468761	0	50	0.0	-74.76	362.71	8.09	-66.67
C[NH+](C)C1CCCN(C(=O)[C@@H]2C3C=CC(CC3)[C@@H]2C(=O)[O-])CC1	REAL300004468762	0	51	0.0	-78.92	347.81	10.32	-68.60
C[NH+](C)C1CCCN(C(=O)C2(C(=O)[O-])CC2C2=CC=CC=C2)CC1	REAL300004468764	0	50	0.0	-71.90	365.45	10.74	-61.16
C[NH+](C)C1CCCN(C(=O)C2=C(CC(=O)[O-])C3=CC=CC=C3N2)CC1	REAL300004468765	0	50	0.0	-68.85	371.81	9.45	-59.40
C[NH+](C)C1CCCN(C(=O)CN2C=C(C(=O)[O-])C3=CC=CC=C32)CC1	REAL300004468766	0	50	0.0	-89.06	376.00	11.20	-77.86
CC1=CC=C(C(=O)[O-])C=C1C(=O)N1CCCC([NH+](C)C)CC1	REAL300004468767	0	46	0.0	-72.52	340.13	9.57	-62.95
CC1=C(C(=O)[O-])C=NC=C1C(=O)N1CCCC([NH+](C)C)CC1	REAL300004468768	0	45	0.0	-69.35	328.58	7.57	-61.78
CC1=CC(C(=O)[O-])=CC=C1C(=O)N1CCCC([NH+](C)C)CC1	REAL300004468769	0	46	0.0	-73.66	340.07	9.57	-64.09
C[NH+](C)C1CCCN(C(=O)C2=CC=C(C(=O)[O-])C=C2Cl)CC1	REAL300004468770	0	43	0.0	-69.82	335.23	9.42	-60.40
C[NH+](C)C1CCCN(C(=O)C2CC3(CC(C(=O)[O-])C3)C2)CC1	REAL300004468771	0	50	0.0	-75.69	360.60	10.10	-65.59
COC1=CC(C(=O)[O-])=NC(C(=O)N2CCCC([NH+](C)C)CC2)=C1	REAL300004468772	0	46	0.0	-48.57	342.21	7.57	-41.00
C[NH+](C)C1CCCN(C(=O)C2=CC=C(CCC(=O)[O-])C=C2)CC1	REAL300004468773	0	49	0.0	-77.18	353.98	10.21	-66.97
C[NH+](C)C1CCCN(C(=O)C2CC3(C2)C(C(=O)[O-])C3(F)F)CC1	REAL300004468774	0	47	0.0	-75.04	351.16	9.55	-65.49
CC1=C(C(=O)N2CCCC([NH+](C)C)CC2)C=C(C(=O)[O-])S1	REAL300004468775	0	43	0.0	-71.01	332.49	8.81	-62.20
C[NH+](C)C1CCCN(C(=O)C2=CC3=C(SC(C(=O)[O-])=C3)S2)CC1	REAL300004468776	0	43	0.0	-83.32	340.52	9.13	-74.19
COC1=CC(C(=O)[O-])=C(Cl)C(C(=O)N2CCCC([NH+](C)C)CC2)=C1	REAL300004468777	0	47	0.0	-83.62	350.72	8.41	-75.21
CC1=C(C(=O)[O-])C=CC(F)=C1C(=O)N1CCCC([NH+](C)C)CC1	REAL300004468778	0	46	0.0	-63.68	340.32	9.39	-54.29
C[NH+](C)C1CCCN(C(=O)C2=CC3=C(C(=O)[O-])C=CC=C3S2)CC1	REAL300004468779	0	46	0.0	-95.26	347.16	9.97	-85.29
C[NH+](C)C1CCCN(C(=O)CCC2=CC=CN=C2C(=O)[O-])CC1	REAL300004468780	0	48	0.0	-69.45	351.52	8.60	-60.85
C[NH+](C)C1CCCN(C(=O)/C=C/C2=CC=C(C(=O)[O-])C=C2)CC1	REAL300004468781	0	47	0.0	-78.86	353.81	10.46	-68.40
C[NH+](C)C1CCCN(C(=O)C2(C(=O)[O-])CC3(CCC3)C2)CC1	REAL300004468782	0	50	0.0	-64.25	344.47	9.47	-54.78
C[NH+](C)C1CCCN(C(=O)C2=CC3=C(N2)C(C(=O)[O-])=CS3)CC1	REAL300004468783	0	44	0.0	-58.01	338.20	8.70	-49.31
C[NH+](C)C1CCCN(C(=O)C2=CC3=C(C=C(C(=O)[O-])S3)N2)CC1	REAL300004468784	0	44	0.0	-75.04	337.46	8.88	-66.16
C[NH+](C)C1CCCN(C(=O)C2=CC3=C(N2)C(C(=O)[O-])=CO3)CC1	REAL300004468785	0	44	0.0	-68.59	333.02	7.66	-60.93
CC1=C(C(=O)[O-])C=CC=C1C(=O)N1CCCC([NH+](C)C)CC1	REAL300004468786	0	46	0.0	-73.09	333.40	9.41	-63.68
C[NH+](C)C1CCCN(C(=O)C=CC2=CC=C(C(=O)[O-])N=C2)CC1	REAL300004468787	0	46	0.0	-79.01	347.63	8.57	-70.44
C[NH+](C)C1CCCN(C(=O)[C@@H]2[C@H]3CC[C@H](O3)[C@@H]2C(=O)[O-])CC1	REAL300004468788	0	48	0.0	-77.34	337.57	7.32	-70.02
C[NH+](C)C1CCCN(C(=O)C2=CC=CC3=C(C(=O)[O-])C=CC=C23)CC1	REAL300004468789	0	49	0.0	-76.15	358.85	11.02	-65.13
CC1=CC(C(=O)[O-])=CC=C1CC(=O)N1CCCC([NH+](C)C)CC1	REAL300004468790	0	49	0.0	-85.22	359.71	10.32	-74.90
C[NH+](C)C1CCCN(C(=O)CC2=CC(C(=O)[O-])=CS2)CC1	REAL300004468791	0	43	0.0	-83.48	334.14	8.94	-74.54
C[NH+](C)C1CCCN(C(=O)CC2=CC=C(C(=O)[O-])C(F)=C2)CC1	REAL300004468792	0	46	0.0	-85.96	347.14	9.83	-76.13
C[NH+](C)C1CCCN(C(=O)C2=C3CCCCC3=C(C(=O)[O-])S2)CC1	REAL300004468793	0	50	0.0	-67.87	361.37	10.23	-57.64
C[NH+](C)C1CCCN(C(=O)C23CCC(C(=O)[O-])(CC2)CC3)CC1	REAL300004468794	0	53	0.0	-76.15	352.73	9.46	-66.69
O=C([O-])C1=CC=C(C(=O)NC2CC[N@@H+](CC3=CC=CC=C3)CC2CO)C=C1	REAL300004468914	0	51	0.0	-76.61	402.99	7.80	-68.81
O=C([O-])C1=CC=C(C(=O)NC2CC[N@H+](CC3=CC=CC=C3)CC2CO)C=C1	REAL300004468914	1	51	0.0	-76.69	398.54	8.15	-68.54
O=C([O-])COC1=CC=CC(C(=O)NC2CC[N@@H+](CC3=CC=CC=C3)CC2CO)=C1	REAL300004468915	0	55	0.0	-85.46	429.59	8.43	-77.03
O=C([O-])COC1=CC=CC(C(=O)NC2CC[N@H+](CC3=CC=CC=C3)CC2CO)=C1	REAL300004468915	1	55	0.0	-85.25	424.66	8.16	-77.09
O=C([O-])C1=CC=CC(C(=O)NC2CC[N@@H+](CC3=CC=CC=C3)CC2CO)=C1	REAL300004468916	0	51	0.0	-83.46	393.80	7.68	-75.78
O=C([O-])C1=CC=CC(C(=O)NC2CC[N@H+](CC3=CC=CC=C3)CC2CO)=C1	REAL300004468916	1	51	0.0	-88.27	393.58	7.89	-80.38
O=C([O-])C1=CC=C(C(=O)NC2CC[N@@H+](CC3=CC=CC=C3)CC2CO)S1	REAL300004468917	0	48	0.0	-67.03	392.80	7.31	-59.72
O=C([O-])C1=CC=C(C(=O)NC2CC[N@H+](CC3=CC=CC=C3)CC2CO)S1	REAL300004468917	1	48	0.0	-70.34	388.16	6.84	-63.50
O=C([O-])C1=CC=CC(C(=O)NC2CC[N@@H+](CC3=CC=CC=C3)CC2CO)=N1	REAL300004468918	0	50	0.0	-56.64	396.63	6.42	-50.22
O=C([O-])C1=CC=CC(C(=O)NC2CC[N@H+](CC3=CC=CC=C3)CC2CO)=N1	REAL300004468918	1	50	0.0	-56.61	396.64	6.42	-50.19
O=C([O-])C1=CC=C(CCC(=O)NC2CC[N@@H+](CC3=CC=CC=C3)CC2CO)C=C1	REAL300004468919	0	57	0.0	-79.96	439.87	9.17	-70.79
O=C([O-])C1=CC=C(CCC(=O)NC2CC[N@H+](CC3=CC=CC=C3)CC2CO)C=C1	REAL300004468919	1	57	0.0	-79.91	439.94	9.17	-70.74
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C#CCC[NH+]1CCC(NC(=O)CCC2=CC=CC=C2C(=O)[O-])CC1	REAL300004469522	0	48	0.0	-73.67	378.03	9.83	-63.84
C#CCC[NH+]1CCC(NC(=O)C2=CC(C)=C(OCC(=O)[O-])C(C)=C2)CC1	REAL300004469523	0	52	0.0	-81.86	415.70	10.47	-71.39
C#CCC[NH+]1CCC(NC(=O)CC2=CC=CC(C(=O)[O-])=C2)CC1	REAL300004469524	0	45	0.0	-85.58	365.30	9.28	-76.30
C#CCC[NH+]1CCC(NC(=O)C2CCCC(C(=O)[O-])C2)CC1	REAL300004469525	0	48	0.0	-86.27	360.66	8.74	-77.53
C#CCC[NH+]1CCC(NC(=O)C2=CC=C(C(=O)[O-])N=C2)CC1	REAL300004469526	0	41	0.0	-80.09	336.48	6.83	-73.26
C#CCC[NH+]1CCC(NC(=O)C2=CC=C(C(=O)[O-])C=N2)CC1	REAL300004469527	0	41	0.0	-70.58	338.02	6.90	-63.68
C#CCC[NH+]1CCC(NC(=O)C2=CC=C(C(=O)[O-])C=C2F)CC1	REAL300004469528	0	42	0.0	-80.13	345.58	8.72	-71.41
C#CCC[NH+]1CCC(NC(=O)C2=CN=C(C(=O)[O-])C=N2)CC1	REAL300004469529	0	40	0.0	-73.05	333.60	5.02	-68.03
C#CCC[NH+]1CCC(NC(=O)[C@H]2CC[C@H](C(=O)[O-])CC2)CC1	REAL300004469530	0	48	0.0	-77.95	365.89	8.86	-69.09
C#CCC[NH+]1CCC(NC(=O)C2CCC(C(=O)[O-])CC2)CC1	REAL300004469531	0	48	0.0	-78.81	366.75	8.85	-69.96
C#CCC[NH+]1CCC(NC(=O)CC2=CC=C(C(=O)[O-])C=C2)CC1	REAL300004469532	0	45	0.0	-88.79	365.28	9.29	-79.50
C#CCC[NH+]1CCC(NC(=O)CN2C=C(C(=O)[O-])N=N2)CC1	REAL300004469533	0	41	0.0	-90.27	342.43	5.27	-85.00
C#CCC[NH+]1CCC(NC(=O)C2=CC=C(C(=O)[O-])C(C)=N2)CC1	REAL300004469534	0	44	0.0	-70.56	354.28	7.40	-63.16
C#CCC[NH+]1CCC(NC(=O)C2=CC(Br)=CC(C(=O)[O-])=C2)CC1	REAL300004469535	0	42	0.0	-81.71	361.90	9.23	-72.48
C#CCC[NH+]1CCC(NC(=O)C2=CC=C(C(=O)[O-])C=C2)CC1	REAL300004469536	0	42	0.0	-80.09	340.60	8.62	-71.47
C#CCC[NH+]1CCC(NC(=O)C2=CC=CC(CC(=O)[O-])=C2)CC1	REAL300004469537	0	45	0.0	-81.83	362.79	9.38	-72.45
C#CCC[NH+]1CCC(NC(=O)C2=CC=CC=C2C2=CC=CC=C2C(=O)[O-])CC1	REAL300004469538	0	52	0.0	-73.68	406.67	11.98	-61.70
C#CCC[NH+]1CCC(NC(=O)C2=C(CC(=O)[O-])OC=C2)CC1	REAL300004469539	0	42	0.0	-79.64	343.07	7.53	-72.11
C#CCC[NH+]1CCC(NC(=O)C2=C(CC(=O)[O-])OC=C2C)CC1	REAL300004469540	0	45	0.0	-79.93	369.90	8.16	-71.77
C#CCC[NH+]1CCC(NC(=O)C2=CC(C(=O)[O-])=CC=N2)CC1	REAL300004469541	0	41	0.0	-77.15	338.21	6.90	-70.25
C#CCC[NH+]1CCC(NC(=O)CC2CCC(C(=O)[O-])CC2)CC1	REAL300004469542	0	51	0.0	-83.32	385.42	9.55	-73.77
C#CCC[NH+]1CCC(NC(=O)C23CCC(C(=O)[O-])(CC2)C3)CC1	REAL300004469543	0	49	0.0	-86.84	374.58	9.01	-77.83
C#CCC[NH+]1CCC(NC(=O)C23CCC(C(=O)[O-])(CC2)CC3)CC1	REAL300004469544	0	52	0.0	-81.55	384.17	9.53	-72.02
C#CCC[NH+]1CCC(NC(=O)C2=CC=NC3=C(C(=O)[O-])C=NN32)CC1	REAL300004469545	0	44	0.0	-81.73	362.48	7.92	-73.81
C#CCC[NH+]1CCC(NC(=O)C2=C(CC(=O)[O-])C3=CC=CC=C3N2)CC1	REAL300004469546	0	49	0.0	-85.13	392.76	9.33	-75.80
C#CCC[NH+]1CCC(NC(=O)CC2CCCC3=CC=C(C(=O)[O-])C=C32)CC1	REAL300004469547	0	55	0.0	-78.54	419.52	11.51	-67.03
C#CCC[NH+]1CCC(NC(=O)C2=C(C)OC(C(=O)[O-])=C2)CC1	REAL300004469548	0	42	0.0	-72.97	344.20	7.81	-65.16
C#CCC[NH+]1CCC(NC(=O)C2=CC(C)=C(C(=O)[O-])O2)CC1	REAL300004469549	0	42	0.0	-69.17	344.97	7.60	-61.57
C#CCC[NH+]1CCC(NC(=O)CN2C=C(C(=O)[O-])C=N2)CC1	REAL300004469550	0	42	0.0	-86.54	347.36	6.76	-79.78
C#CCC[NH+]1CCC(NC(=O)C2=CC=C(C=CC(=O)[O-])O2)CC1	REAL300004469551	0	43	0.0	-72.27	360.17	8.20	-64.07
C#CCC[NH+]1CCC(NC(=O)C2(C(=O)[O-])CC3(CCC3)C2)CC1	REAL300004469552	0	49	0.0	-59.57	371.75	9.32	-50.25
C#CCC[NH+]1CCC(NC(=O)C2=CC=C(OCC(=O)[O-])C=C2)CC1	REAL300004469553	0	46	0.0	-79.31	371.63	8.91	-70.40
C#CCC[NH+]1CCC(NC(=O)C2CC(C(=O)[O-])=NN2C2=CC=CC=C2)CC1	REAL300004469554	0	51	0.0	-88.31	409.17	9.20	-79.11
C#CCC[NH+]1CCC(NC(=O)C2=CC=C(C(=O)[O-])C=N2)CC1	REAL300004469555	0	41	0.0	-70.58	338.02	6.90	-63.68
C#CCC[NH+]1CCC(NC(=O)C2=CC(C(=O)[O-])=NN2C)CC1	REAL300004469556	0	42	0.0	-78.52	343.15	6.28	-72.24
C#CCC[NH+]1CCC(NC(=O)[C@H]2C[C@@H](C)[C@H](C(=O)[O-])O2)CC1	REAL300004469557	0	46	0.0	-84.11	363.43	8.15	-75.96
C#CCC[NH+]1CCC(NC(=O)C2=CC=C(CC(=O)[O-])C=C2)CC1	REAL300004469558	0	45	0.0	-76.89	362.79	9.39	-67.50
C#CCC[NH+]1CCC(NC(=O)C2=CC=C(C=CC(=O)[O-])C=C2)CC1	REAL300004469559	0	46	0.0	-81.13	372.70	9.91	-71.22
C#CCC[NH+]1CCC(NC(=O)C=CC2=CC(C(=O)[O-])=CO2)CC1	REAL300004469560	0	43	0.0	-79.45	359.68	8.07	-71.38
C#CCC[NH+]1CCC(NC(=O)C2=CC=CC=C2CCC(=O)[O-])CC1	REAL300004469561	0	48	0.0	-82.42	375.64	10.16	-72.26
C#CCC[NH+]1CCC(NC(=O)COCC2=C(C(=O)[O-])N=CO2)CC1	REAL300004469562	0	45	0.0	-88.10	373.38	4.35	-83.75
C#CCC[NH+]1CCC(NC(=O)C=CC2=CC=C(C(=O)[O-])O2)CC1	REAL300004469563	0	43	0.0	-75.99	361.21	8.42	-67.57
C#CCC[NH+]1CCC(NC(=O)C2=CC=C(C)C(C(=O)[O-])=C2)CC1	REAL300004469564	0	45	0.0	-88.09	356.60	9.16	-78.93
C#CCC[NH+]1CCC(NC(=O)C2=CN=CC(C(=O)[O-])=C2)CC1	REAL300004469565	0	41	0.0	-81.21	335.77	6.82	-74.39
C#CCC[NH+]1CCC(NC(=O)C2=CC(C(=O)[O-])=CN=C2C)CC1	REAL300004469566	0	44	0.0	-67.48	352.07	7.48	-60.00
C#CCC[NH+]1CCC(NC(=O)CN2C=CC(C(=O)[O-])=N2)CC1	REAL300004469567	0	42	0.0	-96.92	346.69	6.77	-90.15
C#CCC[NH+]1CCC(NC(=O)CCCN2C=CC(C(=O)[O-])=N2)CC1	REAL300004469568	0	48	0.0	-96.54	390.29	8.15	-88.39
C#CCC[NH+]1CCC(NC(=O)[C@H]2CC[C@@H](CCC(=O)[O-])O2)CC1	REAL300004469569	0	49	0.0	-85.47	384.88	8.60	-76.87
C#CCC[NH+]1CCC(NC(=O)CC[C@@H]2C[C@H](C(=O)[O-])CO2)CC1	REAL300004469570	0	49	0.0	-78.67	383.41	7.41	-71.26
C#CCC[NH+]1CCC(NC(=O)C2=C(C)C=C(C(=O)[O-])O2)CC1	REAL300004469571	0	42	0.0	-69.21	344.86	7.70	-61.51
C#CCC[NH+]1CCC(NC(=O)[C@@H]2C3C=CC(CC3)[C@@H]2C(=O)[O-])CC1	REAL300004469572	0	50	0.0	-65.46	372.71	9.78	-55.68
C#CCC[NH+]1CCC(NC(=O)[C@H]2CCCC[C@H]2C(=O)[O-])CC1	REAL300004469573	0	48	0.0	-76.85	353.98	9.37	-67.48
C#CCC[NH+]1CCC(NC(=O)CN2CCCC(C(=O)[O-])C2)CC1	REAL300004469574	1	50	0.0	-79.93	374.77	6.29	-73.64
C#CCC[NH+]1CCC(NC(=O)C2(C(=O)[O-])CC2C2=CC=CC=C2)CC1	REAL300004469575	0	49	0.0	-61.76	380.56	10.66	-51.10
C#CCC[NH+]1CCC(NC(=O)C2=C(CC(=O)[O-])C3=CC=CC=C3N2)CC1	REAL300004469576	0	49	0.0	-85.13	392.76	9.33	-75.80
C#CCC[NH+]1CCC(NC(=O)CN2C=C(C(=O)[O-])C3=CC=CC=C32)CC1	REAL300004469577	0	49	0.0	-98.05	398.63	10.74	-87.31
C#CCC[NH+]1CCC(NC(=O)C2CC3(CC3C(=O)[O-])C2)CC1	REAL300004469578	0	46	0.0	-82.08	358.55	9.76	-72.32
C#CCC[NH+]1CCC(NC(=O)[C@H]2C[C@]2(C(=O)[O-])C(C)C)CC1	REAL300004469579	0	48	0.0	-75.52	373.86	9.66	-65.86
C#CCC[NH+]1CCC(NC(=O)C2=CC(C(=O)[O-])=CC=C2C)CC1	REAL300004469580	0	45	0.0	-69.07	356.65	9.30	-59.77
C#CCC[NH+]1CCC(NC(=O)C2=C(C(=O)[O-])SC=C2)CC1	REAL300004469581	0	39	0.0	-84.04	328.06	8.57	-75.47
C#CCC[NH+]1CCC(NC(=O)C2=CN=CC(C(=O)[O-])=C2C)CC1	REAL300004469582	0	44	0.0	-79.36	346.26	7.39	-71.97
C#CCC[NH+]1CCC(NC(=O)C2=CC=C(C(=O)[O-])C=C2C)CC1	REAL300004469583	0	45	0.0	-80.22	356.64	9.29	-70.93
C#CCC[NH+]1CCC(NC(=O)C2=CC=C(C(=O)[O-])C=C2Cl)CC1	REAL300004469584	0	42	0.0	-78.62	353.54	9.16	-69.46
C#CCC[NH+]1CCC(NC(=O)C2CC3(CC(C(=O)[O-])C3)C2)CC1	REAL300004469585	0	49	0.0	-80.67	382.02	9.51	-71.16
C#CCC[NH+]1CCC(NC(=O)C2=CC(OC)=CC(C(=O)[O-])=N2)CC1	REAL300004469586	0	45	0.0	-66.03	368.46	6.21	-59.82
C#CCC[NH+]1CCC(NC(=O)C2=CC=C(C(=O)[O-])N2C)CC1	REAL300004469587	0	43	0.0	-80.05	343.62	7.87	-72.18
C#CCC[NH+]1CCC(NC(=O)C2=CC=C(CCC(=O)[O-])C=C2)CC1	REAL300004469588	0	48	0.0	-78.66	384.19	10.20	-68.46
C#CCC[NH+]1CCC(NC(=O)C2=C(C(=O)[O-])C(C)=NN2)CC1	REAL300004469589	0	42	0.0	-81.05	336.15	6.44	-74.61
C#CCC[NH+]1CCC(NC(=O)C2CC3(C2)C(C(=O)[O-])C3(F)F)CC1	REAL300004469590	0	46	0.0	-78.33	374.68	9.12	-69.21
C#CCC[NH+]1CCC(NC(=O)C2=CSC(C(=O)[O-])=N2)CC1	REAL300004469591	0	38	0.0	-65.47	330.28	5.76	-59.71
C#CCC[NH+]1CCC(NC(=O)C2=C(C)SC(C(=O)[O-])=C2)CC1	REAL300004469592	0	42	0.0	-69.92	351.04	8.48	-61.44
C#CCC[NH+]1CCC(NC(=O)C2=CC3=C(SC(C(=O)[O-])=C3)S2)CC1	REAL300004469593	0	42	0.0	-80.61	370.42	9.19	-71.42
C#CCC[NH+]1CCC(NC(=O)C2=CC(OC)=CC(C(=O)[O-])=C2Cl)CC1	REAL300004469594	0	46	0.0	-81.86	378.32	8.30	-73.56
C#CCC[NH+]1CCC(NC(=O)C2=C(F)C=CC(C(=O)[O-])=C2C)CC1	REAL300004469595	0	45	0.0	-71.35	364.53	8.91	-62.44
C#CCC[NH+]1CCC(NC(=O)C2=CC3=C(C(=O)[O-])C=CC=C3S2)CC1	REAL300004469596	0	45	0.0	-87.18	375.78	9.89	-77.29
C#CCC[NH+]1CCC(NC(=O)CCC2=CC=CN=C2C(=O)[O-])CC1	REAL300004469597	0	47	0.0	-78.57	374.25	8.07	-70.50
C#CCC[NH+]1CCC(NC(=O)C23CC(C(=O)[O-])(C2)CO3)CC1	REAL300004469598	0	44	0.0	-73.15	350.86	6.23	-66.92
C#CCC[NH+]1CCC(NC(=O)/C=C/C2=CC=C(C(=O)[O-])C=C2)CC1	REAL300004469599	0	46	0.0	-83.10	375.13	9.80	-73.30
C#CCC[NH+]1CCC(NC(=O)C2(C(=O)[O-])CC3(CCC3)C2)CC1	REAL300004469600	0	49	0.0	-59.57	371.75	9.32	-50.25
C#CCC[NH+]1CCC(NC(=O)C2=C(C(=O)[O-])C=NN2C)CC1	REAL300004469601	0	42	0.0	-76.02	346.66	6.04	-69.98
C#CCC[NH+]1CCC(NC(=O)C2=CC3=C(N2)C(C(=O)[O-])=CS3)CC1	REAL300004469602	0	43	0.0	-71.13	366.23	7.67	-63.46
C#CCC[NH+]1CCC(NC(=O)C2=CC3=C(C=C(C(=O)[O-])S3)N2)CC1	REAL300004469603	0	43	0.0	-81.43	365.97	7.77	-73.66
C#CCC[NH+]1CCC(NC(=O)C2=CC3=C(N2)C(C(=O)[O-])=CO3)CC1	REAL300004469604	0	43	0.0	-72.81	357.14	6.77	-66.04
C#CCC[NH+]1CCC(NC(=O)C2=CC=CC(C(=O)[O-])=C2C)CC1	REAL300004469605	0	45	0.0	-85.97	350.77	9.18	-76.79
C#CCC[NH+]1CCC(NC(=O)C=CC2=CC=C(C(=O)[O-])N=C2)CC1	REAL300004469606	0	45	0.0	-84.64	371.36	8.06	-76.58
C#CCC[NH+]1CCC(NC(=O)C2=CC(C(=O)[O-])=CS2)CC1	REAL300004469607	0	39	0.0	-83.89	333.83	7.64	-76.25
C#CCC[NH+]1CCC(NC(=O)[C@@H]2[C@H]3CC[C@H](O3)[C@@H]2C(=O)[O-])CC1	REAL300004469608	0	47	0.0	-69.19	360.90	6.94	-62.25
C#CCC[NH+]1CCC(NC(=O)C2=CC=CC3=C(C(=O)[O-])C=CC=C23)CC1	REAL300004469609	0	48	0.0	-86.60	376.62	10.69	-75.91
C#CCC[NH+]1CCC(NC(=O)[C@@]2(C(C)C)C[C@H]2C(=O)[O-])CC1	REAL300004469610	0	48	0.0	-64.84	369.94	8.59	-56.25
C#CCC[NH+]1CCC(NC(=O)CC2=CC=C(C(=O)[O-])C=C2C)CC1	REAL300004469611	0	48	0.0	-90.42	381.99	9.75	-80.67
C#CCC[NH+]1CCC(NC(=O)CC2=CC(C(=O)[O-])=CS2)CC1	REAL300004469612	0	42	0.0	-85.28	356.83	8.42	-76.86
C#CCC[NH+]1CCC(NC(=O)CC2=CC=C(C(=O)[O-])C(F)=C2)CC1	REAL300004469613	0	45	0.0	-91.62	369.84	9.31	-82.31
C#CCC[NH+]1CCC(NC(=O)C2=C3CCCCC3=C(C(=O)[O-])S2)CC1	REAL300004469614	0	49	0.0	-74.10	389.62	10.15	-63.95
C#CCC[NH+]1CCC(NC(=O)C23CCC(C(=O)[O-])(CC2)CC3)CC1	REAL300004469615	0	52	0.0	-81.55	384.17	9.53	-72.02
O=C([O-])C1CCC[N@H+](CC(=O)N2CCN(CCN3C=NC=N3)CC2)C1	REAL300004469693	0	51	0.0	-50.90	377.37	7.59	-43.31
O=C([O-])C1CCC[N@@H+](CC(=O)N2CCN(CCN3C=NC=N3)CC2)C1	REAL300004469693	1	51	0.0	-54.00	385.92	8.21	-45.79
O=C([O-])C1CCC[N@@H+](CC(=O)NC(CCCO)C2=CC=CC=C2)C1	REAL300004469821	0	50	0.0	-49.33	380.30	6.28	-43.05
O=C([O-])C1CCC[N@H+](CC(=O)NC(CCCO)C2=CC=CC=C2)C1	REAL300004469821	1	50	0.0	-50.43	374.88	6.31	-44.12
CSCC(CCO)NC(=O)C[N@@H+]1CCCC(C(=O)[O-])C1	REAL300004469902	0	44	0.0	-48.90	346.31	3.78	-45.12
CSCC(CCO)NC(=O)C[N@H+]1CCCC(C(=O)[O-])C1	REAL300004469902	1	44	0.0	-46.20	338.62	3.43	-42.77
CCCN(CC[NH+](C)C)C(=O)C1=CC=CC(OCC(=O)[O-])=C1	REAL300004469930	0	46	0.0	-73.13	360.08	9.12	-64.01
CCCN(CC[NH+](C)C)C(=O)C1=CC=CC=C1SCC1=C(C(=O)[O-])C=CO1	REAL300004469931	0	53	0.0	-80.03	433.66	12.05	-67.98
CCCN(CC[NH+](C)C)C(=O)C1=CC=CC=C1SC(C)C(=O)[O-]	REAL300004469932	0	49	0.0	-77.25	391.80	10.86	-66.39
CCCN(CC[NH+](C)C)C(=O)C1=CC=C(OCC(=O)[O-])C(OCC)=C1	REAL300004469933	0	53	0.0	-78.34	411.09	9.80	-68.54
CCCN(CC[NH+](C)C)C(=O)CCC1=CC=C(C(=O)[O-])C=C1	REAL300004469934	0	48	0.0	-77.62	378.63	10.77	-66.85
CCCN(CC[NH+](C)C)C(=O)C=CC1=CC=C(C(=O)[O-])C=C1	REAL300004469935	0	46	0.0	-76.75	368.10	10.52	-66.23
CCCN(CC[NH+](C)C)C(=O)CNS(=O)(=O)C1=CC=C(C(=O)[O-])C=C1	REAL300004469936	0	50	0.0	-74.35	411.30	5.62	-68.73
CCCN(CC[NH+](C)C)C(=O)C1=CC(C(=O)[O-])=CC([N+](=O)[O-])=C1	REAL300004469937	0	44	0.0	-67.24	356.04	9.48	-57.76
CCCN(CC[NH+](C)C)C(=O)C1=CC(C(=O)[O-])=CC([N+](=O)[O-])=C1	REAL300004469938	0	44	0.0	-67.24	356.04	9.48	-57.76
CCCN(CC[NH+](C)C)C(=O)C1=CC=C(N2N=CC(C(=O)[O-])=C2C)C=C1	REAL300004469939	0	52	0.0	-77.50	403.98	10.41	-67.09
CCCN(CC[NH+](C)C)C(=O)C1=CC(C(=O)[O-])=NN1C1=CC=CC=C1	REAL300004469940	0	49	0.0	-82.27	380.46	9.75	-72.52
CCCN(CC[NH+](C)C)C(=O)CCC1=CC=CC=C1C(=O)[O-]	REAL300004469941	0	48	0.0	-72.27	370.08	10.50	-61.77
CCCN(CC[NH+](C)C)C(=O)C1=CC(C)=C(OCC(=O)[O-])C(C)=C1	REAL300004469942	0	52	0.0	-74.85	404.10	10.67	-64.18
CCCN(CC[NH+](C)C)C(=O)C1=CC(Br)=CC(C(=O)[O-])=C1	REAL300004469943	0	42	0.0	-79.93	350.94	9.41	-70.52
CCCN(CC[NH+](C)C)C(=O)C1=CC=CC=C1C1=CC=CC=C1C(=O)[O-]	REAL300004469944	0	52	0.0	-71.49	405.29	12.82	-58.67
CCCN(CC[NH+](C)C)C(=O)C12CCC(C(=O)[O-])(CC1)CC2	REAL300004469945	0	52	0.0	-76.33	363.90	9.52	-66.81
CCCN(CC[NH+](C)C)C(=O)C1=CC=NC2=C(C(=O)[O-])C=NN21	REAL300004469946	0	44	0.0	-84.14	351.39	8.17	-75.97
CCCN(CC[NH+](C)C)C(=O)C1=C(CC(=O)[O-])C2=CC=CC=C2N1	REAL300004469947	0	49	0.0	-58.23	387.37	9.72	-48.51
CCCN(CC[NH+](C)C)C(=O)CC1CCCC2=CC=C(C(=O)[O-])C=C21	REAL300004469948	0	55	0.0	-71.31	411.29	12.16	-59.15
CCCN(CC[NH+](C)C)C(=O)C1=CC=C(OCC(=O)[O-])C=C1	REAL300004469949	0	46	0.0	-72.45	357.96	9.11	-63.34
CCCN(CC[NH+](C)C)C(=O)C1CC(C(=O)[O-])=NN1C1=CC=CC=C1	REAL300004469950	0	51	0.0	-77.55	399.42	9.76	-67.79
CCCN(CC[NH+](C)C)C(=O)C1=CC=C(C=CC(=O)[O-])C=C1	REAL300004469951	0	46	0.0	-75.99	359.06	10.11	-65.88
CCCN(CC[NH+](C)C)C(=O)C1=CC=CC=C1CCC(=O)[O-]	REAL300004469952	0	48	0.0	-73.93	370.03	10.40	-63.53
CCCN(CC[NH+](C)C)C(=O)COCC1=C(C(=O)[O-])N=CO1	REAL300004469953	0	45	0.0	-81.99	365.33	5.05	-76.94
CCCN(CC[NH+](C)C)C(=O)CCCN1C=CC(C(=O)[O-])=N1	REAL300004469954	0	48	0.0	-86.07	382.24	8.81	-77.26
CCCN(CC[NH+](C)C)C(=O)[C@H]1CC[C@@H](CCC(=O)[O-])O1	REAL300004469955	0	49	0.0	-91.91	374.58	9.09	-82.82
CCCN(CC[NH+](C)C)C(=O)CC[C@@H]1C[C@H](C(=O)[O-])CO1	REAL300004469956	0	49	0.0	-70.22	375.36	8.07	-62.15
CCCN(CC[NH+](C)C)C(=O)[C@@H]1C2C=CC(CC2)[C@@H]1C(=O)[O-]	REAL300004469957	0	50	0.0	-53.50	352.68	10.39	-43.11
CCCN(CC[NH+](C)C)C(=O)C1(C(=O)[O-])CC1C1=CC=CC=C1	REAL300004469958	0	49	0.0	-63.79	370.71	10.70	-53.09
CCCN(CC[NH+](C)C)C(=O)C1=C(CC(=O)[O-])C2=CC=CC=C2N1	REAL300004469959	0	49	0.0	-58.23	387.37	9.72	-48.51
CCCN(CC[NH+](C)C)C(=O)CN1C=C(C(=O)[O-])C2=CC=CC=C21	REAL300004469960	0	49	0.0	-86.54	390.59	11.35	-75.19
CCCN(CC[NH+](C)C)C(=O)C1=CC=C(C(=O)[O-])C=C1Cl	REAL300004469961	0	42	0.0	-70.60	340.28	9.27	-61.33
CCCN(CC[NH+](C)C)C(=O)C1=CC(OC)=CC(C(=O)[O-])=N1	REAL300004469962	0	45	0.0	-59.65	350.45	7.46	-52.19
CCCN(CC[NH+](C)C)C(=O)C1=CC=C(CCC(=O)[O-])C=C1	REAL300004469963	0	48	0.0	-71.25	370.52	10.39	-60.86
CCCN(CC[NH+](C)C)C(=O)C1CC2(C1)C(C(=O)[O-])C2(F)F	REAL300004469964	0	46	0.0	-69.27	360.87	10.39	-58.88
CCCN(CC[NH+](C)C)C(=O)C1=CC2=C(SC(C(=O)[O-])=C2)S1	REAL300004469965	0	42	0.0	-80.02	352.25	9.07	-70.95
CCCN(CC[NH+](C)C)C(=O)C1=CC(OC)=CC(C(=O)[O-])=C1Cl	REAL300004469966	0	46	0.0	-76.23	375.06	8.69	-67.54
CCCN(CC[NH+](C)C)C(=O)C1=C(F)C=CC(C(=O)[O-])=C1C	REAL300004469967	0	45	0.0	-64.88	353.80	9.41	-55.47
CCCN(CC[NH+](C)C)C(=O)C1=CC2=C(C(=O)[O-])C=CC=C2S1	REAL300004469968	0	45	0.0	-96.51	357.88	9.83	-86.68
CCCN(CC[NH+](C)C)C(=O)CCC1=CC=CN=C1C(=O)[O-]	REAL300004469969	0	47	0.0	-76.28	365.69	8.74	-67.54
CCCN(CC[NH+](C)C)C(=O)/C=C/C1=CC=C(C(=O)[O-])C=C1	REAL300004469970	0	46	0.0	-76.74	368.10	10.52	-66.22
CCCN(CC[NH+](C)C)C(=O)C1=CC2=C(N1)C(C(=O)[O-])=CS2	REAL300004469971	0	43	0.0	-46.69	348.08	8.92	-37.77
CCCN(CC[NH+](C)C)C(=O)C1=CC2=C(C=C(C(=O)[O-])S2)N1	REAL300004469972	0	43	0.0	-73.91	349.60	9.02	-64.89
CCCN(CC[NH+](C)C)C(=O)C1=CC2=C(N1)C(C(=O)[O-])=CO2	REAL300004469973	0	43	0.0	-71.90	340.47	7.96	-63.94
CCCN(CC[NH+](C)C)C(=O)C=CC1=CC=C(C(=O)[O-])N=C1	REAL300004469974	0	45	0.0	-78.49	363.88	8.74	-69.75
CCCN(CC[NH+](C)C)C(=O)C1=CC=CC2=C(C(=O)[O-])C=CC=C12	REAL300004469975	0	48	0.0	-80.14	373.64	11.09	-69.05
CCCN(CC[NH+](C)C)C(=O)CC1=CC=C(C(=O)[O-])C=C1C	REAL300004469976	0	48	0.0	-81.91	373.98	10.43	-71.48
CCCN(CC[NH+](C)C)C(=O)CC1=CC=C(C(=O)[O-])C(F)=C1	REAL300004469977	0	45	0.0	-83.84	361.78	10.00	-73.84
CCCN(CC[NH+](C)C)C(=O)C1=C2CCCCC2=C(C(=O)[O-])S1	REAL300004469978	0	49	0.0	-61.18	371.62	10.10	-51.08
CCCN(CC[NH+](C)C)C(=O)C12CCC(C(=O)[O-])(CC1)CC2	REAL300004469979	0	52	0.0	-76.33	363.90	9.52	-66.81
O=C([O-])C1CCC[N@@H+](CC(=O)NCC(O)C2=C(F)C=CC=C2Cl)C1	REAL300004470061	0	44	0.0	-47.29	356.40	5.65	-41.64
O=C([O-])C1CCC[N@H+](CC(=O)NCC(O)C2=C(F)C=CC=C2Cl)C1	REAL300004470061	1	44	0.0	-48.74	363.13	5.55	-43.19
CC(C[NH+]1CCN(C2=CC=CC=C2)CC1)NC(=O)C1=CC=C(C(=O)[O-])C=C1	REAL300004470114	1	52	0.0	-80.61	402.26	9.48	-71.13
CC(C[NH+]1CCN(C2=CC=CC=C2)CC1)NC(=O)C1=CC=CC(OCC(=O)[O-])=C1	REAL300004470115	1	56	0.0	-87.70	433.33	9.75	-77.95
CC(C[NH+]1CCN(C2=CC=CC=C2)CC1)NC(=O)C1=CC=CC(C(=O)[O-])=C1	REAL300004470116	1	52	0.0	-91.41	401.59	9.42	-81.99
CC(C[NH+]1CCN(C2=CC=CC=C2)CC1)NC(=O)C1=CC=C(C(=O)[O-])S1	REAL300004470117	1	49	0.0	-70.91	396.44	8.62	-62.29
CC(C[NH+]1CCN(C2=CC=CC=C2)CC1)NC(=O)C1=CC=CC(C(=O)[O-])=N1	REAL300004470118	1	51	0.0	-59.93	400.19	7.63	-52.30
CC(C[NH+]1CCN(C2=CC=CC=C2)CC1)NC(=O)CCC1=CC=C(C(=O)[O-])C=C1	REAL300004470119	0	58	0.0	-84.62	448.32	10.95	-73.67
CC(C[NH+]1CCN(C2=CC=CC=C2)CC1)NC(=O)C1=CC=NC(C(=O)[O-])=C1	REAL300004470120	1	51	0.0	-94.31	397.67	7.65	-86.66
CC(C[NH+]1CCN(C2=CC=CC=C2)CC1)NC(=O)C=CC1=CC=C(C(=O)[O-])C=C1	REAL300004470121	0	56	0.0	-85.19	436.11	10.61	-74.58
CC(C[NH+]1CCN(C2=CC=CC=C2)CC1)NC(=O)C1=CC=C(C(=O)[O-])O1	REAL300004470122	1	49	0.0	-63.95	388.68	7.87	-56.08
CC(C[NH+]1CCN(C2=CC=CC=C2)CC1)NC(=O)CCC1=CC=CC=C1C(=O)[O-]	REAL300004470123	0	58	0.0	-75.30	439.67	10.68	-64.62
CC(C[NH+]1CCN(C2=CC=CC=C2)CC1)NC(=O)CC1=CC=CC(C(=O)[O-])=C1	REAL300004470124	0	55	0.0	-91.64	426.82	10.12	-81.52
CC(C[NH+]1CCN(C2=CC=CC=C2)CC1)NC(=O)C1(C(=O)[O-])CC1	REAL300004470125	1	49	0.0	-52.02	373.30	8.08	-43.94
CC(C[NH+]1CCN(C2=CC=CC=C2)CC1)NC(=O)C1(C(=O)[O-])CC1	REAL300004470126	1	49	0.0	-52.02	373.30	8.08	-43.94
CC(C[NH+]1CCN(C2=CC=CC=C2)CC1)NC(=O)C1CCCC(C(=O)[O-])C1	REAL300004470127	1	58	0.0	-89.47	421.18	9.50	-79.97
CC(C[NH+]1CCN(C2=CC=CC=C2)CC1)NC(=O)C1=CC=C(C(=O)[O-])N=C1	REAL300004470128	1	51	0.0	-80.17	398.02	7.68	-72.49
CC(C[NH+]1CCN(C2=CC=CC=C2)CC1)NC(=O)C1=CC=C(C(=O)[O-])C=N1	REAL300004470129	1	51	0.0	-67.85	399.66	7.74	-60.11
CC(C[NH+]1CCN(C2=CC=CC=C2)CC1)NC(=O)CC(C)(C)CC(=O)[O-]	REAL300004470130	0	57	0.0	-78.52	410.96	8.80	-69.72
CC(C[NH+]1CCN(C2=CC=CC=C2)CC1)NC(=O)C1=CC=C(C(=O)[O-])C=C1F	REAL300004470131	1	52	0.0	-81.77	406.60	9.42	-72.35
CC(C[NH+]1CCN(C2=CC=CC=C2)CC1)NC(=O)C1=CN=C(C(=O)[O-])C=N1	REAL300004470132	1	50	0.0	-71.36	395.06	5.77	-65.59
CC(C[NH+]1CCN(C2=CC=CC=C2)CC1)NC(=O)[C@H]1CC[C@H](C(=O)[O-])CC1	REAL300004470133	1	58	0.0	-80.12	428.37	9.71	-70.41
CC(C[NH+]1CCN(C2=CC=CC=C2)CC1)NC(=O)C1CCC(C(=O)[O-])CC1	REAL300004470134	1	58	0.0	-85.29	420.42	9.52	-75.77
CC(C[NH+]1CCN(C2=CC=CC=C2)CC1)NC(=O)CC1=CC=C(C(=O)[O-])C=C1	REAL300004470135	0	55	0.0	-92.42	426.91	10.15	-82.27
CC(C[NH+]1CCN(C2=CC=CC=C2)CC1)NC(=O)CN1C=C(C(=O)[O-])N=N1	REAL300004470136	1	51	0.0	-93.36	403.96	6.12	-87.24
CC1=NC(C(=O)NC(C)C[NH+]2CCN(C3=CC=CC=C3)CC2)=CC=C1C(=O)[O-]	REAL300004470137	1	54	0.0	-68.66	415.48	8.19	-60.47
CC(C[NH+]1CCN(C2=CC=CC=C2)CC1)NC(=O)C1=CC=C(C(=O)[O-])C=C1	REAL300004470138	1	52	0.0	-80.61	402.26	9.48	-71.13
CC(C[NH+]1CCN(C2=CC=CC=C2)CC1)NC(=O)[C@H]1CC[C@@H](C(=O)[O-])C1	REAL300004470139	1	55	0.0	-84.89	409.93	9.01	-75.88
CC(C[NH+]1CCN(C2=CC=CC=C2)CC1)NC(=O)C1=CC=CC(CC(=O)[O-])=C1	REAL300004470140	1	55	0.0	-84.42	423.77	10.18	-74.24
CC(C[NH+]1CCN(C2=CC=CC=C2)CC1)NC(=O)C1=C(CC(=O)[O-])OC=C1	REAL300004470141	1	52	0.0	-78.00	404.60	8.36	-69.64
CC1=COC(CC(=O)[O-])=C1C(=O)NC(C)C[NH+]1CCN(C2=CC=CC=C2)CC1	REAL300004470142	1	55	0.0	-74.90	431.43	8.99	-65.91
CC(C[NH+]1CCN(C2=CC=CC=C2)CC1)NC(=O)C1=CC(C(=O)[O-])=CC=N1	REAL300004470143	1	51	0.0	-75.73	399.84	7.76	-67.97
CC(C[NH+]1CCN(C2=CC=CC=C2)CC1)NC(=O)C12CC(C(=O)[O-])(C1)C2	REAL300004470144	1	53	0.0	-77.43	405.68	9.04	-68.39
CC(C[NH+]1CCN(C2=CC=CC=C2)CC1)NC(=O)C1(C(=O)[O-])CCC1	REAL300004470145	1	52	0.0	-49.49	390.77	8.31	-41.18
CC(C[NH+]1CCN(C2=CC=CC=C2)CC1)NC(=O)C(C)(C)C(=O)[O-]	REAL300004470146	1	51	0.0	-80.46	381.57	8.60	-71.86
CC(C[NH+]1CCN(C2=CC=CC=C2)CC1)NC(=O)CC1CCC(C(=O)[O-])CC1	REAL300004470147	0	61	0.0	-86.62	446.39	10.34	-76.28
CC(C[NH+]1CCN(C2=CC=CC=C2)CC1)NC(=O)C12CCC(C(=O)[O-])(CC1)C2	REAL300004470148	1	59	0.0	-90.00	436.11	9.85	-80.15
CC(C[NH+]1CCN(C2=CC=CC=C2)CC1)NC(=O)C12CCC(C(=O)[O-])(CC1)CC2	REAL300004470149	1	62	0.0	-83.79	445.71	10.34	-73.45
CC(C[NH+]1CCN(C2=CC=CC=C2)CC1)NC(=O)CC(C)(C)CC(=O)[O-]	REAL300004470150	0	57	0.0	-78.52	410.96	8.80	-69.72
CC(C[NH+]1CCN(C2=CC=CC=C2)CC1)NC(=O)CCCC(=O)[O-]	REAL300004470151	0	51	0.0	-81.05	388.61	7.97	-73.08
CC(CC(=O)[O-])CC(=O)NC(C)C[NH+]1CCN(C2=CC=CC=C2)CC1	REAL300004470152	0	54	0.0	-80.71	401.21	8.42	-72.29
CC(C[NH+]1CCN(C2=CC=CC=C2)CC1)NC(=O)C1=NOC(C(=O)[O-])=C1	REAL300004470153	1	48	0.0	-66.32	383.12	7.05	-59.27
CC(C[NH+]1CCN(C2=CC=CC=C2)CC1)NC(=O)C1(C(=O)[O-])CCCC1	REAL300004470154	1	55	0.0	-52.58	406.64	8.98	-43.60
CC1=C(C(=O)NC(C)C[NH+]2CCN(C3=CC=CC=C3)CC2)C=C(C(=O)[O-])O1	REAL300004470155	1	52	0.0	-69.79	405.28	8.60	-61.19
CC1=C(C(=O)[O-])OC(C(=O)NC(C)C[NH+]2CCN(C3=CC=CC=C3)CC2)=C1	REAL300004470156	1	52	0.0	-63.96	406.50	8.43	-55.53
CC(C[NH+]1CCN(C2=CC=CC=C2)CC1)NC(=O)CN1C=C(C(=O)[O-])C=N1	REAL300004470157	1	52	0.0	-89.17	408.89	7.61	-81.56
CC(C[NH+]1CCN(C2=CC=CC=C2)CC1)NC(=O)C1=CC=C(C=CC(=O)[O-])O1	REAL300004470158	1	53	0.0	-68.83	421.70	9.04	-59.79
CC(C[NH+]1CCN(C2=CC=CC=C2)CC1)NC(=O)C1(C(=O)[O-])CC2(CCC2)C1	REAL300004470159	1	59	0.0	-45.57	433.28	10.15	-35.42
CC(C[NH+]1CCN(C2=CC=CC=C2)CC1)NC(=O)C1=CC=C(OCC(=O)[O-])C=C1	REAL300004470160	1	56	0.0	-80.61	433.27	9.77	-70.84
CC(C[NH+]1CCN(C2=CC=CC=C2)CC1)NC(=O)CCSCC(=O)[O-]	REAL300004470161	0	52	0.0	-77.26	411.64	8.55	-68.71
CC(C[NH+]1CCN(C2=CC=CC=C2)CC1)NC(=O)C1=CC=C(C(=O)[O-])C=N1	REAL300004470162	1	51	0.0	-67.85	399.66	7.74	-60.11
CC(C[NH+]1CCN(C2=CC=CC=C2)CC1)NC(=O)COCC(=O)[O-]	REAL300004470163	1	49	0.0	-82.94	380.74	7.22	-75.72
CC(C[NH+]1CCN(C2=CC=CC=C2)CC1)NC(=O)C1=CC(C(=O)[O-])=NN1C	REAL300004470164	1	52	0.0	-75.97	404.53	7.11	-68.86
CC(C[NH+]1CCN(C2=CC=CC=C2)CC1)NC(=O)[C@H]1C[C@@H](C)[C@H](C(=O)[O-])O1	REAL300004470165	1	56	0.0	-87.66	424.51	8.97	-78.69
CC(C[NH+]1CCN(C2=CC=CC=C2)CC1)NC(=O)C(C)(C)CCC(=O)[O-]	REAL300004470166	1	57	0.0	-84.41	419.78	8.91	-75.50
CC(C[NH+]1CCN(C2=CC=CC=C2)CC1)NC(=O)C1=CC=C(CC(=O)[O-])C=C1	REAL300004470167	1	55	0.0	-75.99	424.44	10.26	-65.73
CC(C[NH+]1CCN(C2=CC=CC=C2)CC1)NC(=O)C1=CC=C(C=CC(=O)[O-])C=C1	REAL300004470168	1	56	0.0	-82.52	434.34	10.77	-71.75
CC(C[NH+]1CCN(C2=CC=CC=C2)CC1)NC(=O)C=CC1=CC(C(=O)[O-])=CO1	REAL300004470169	0	53	0.0	-80.76	421.22	8.91	-71.85
CC(C[NH+]1CCN(C2=CC=CC=C2)CC1)NC(=O)C1=CC=CC=C1CCC(=O)[O-]	REAL300004470170	1	58	0.0	-85.03	437.14	11.00	-74.03
CC(C[NH+]1CCN(C2=CC=CC=C2)CC1)NC(=O)C=CC1=CC=C(C(=O)[O-])O1	REAL300004470171	0	53	0.0	-74.41	422.76	9.26	-65.15
CC(C[NH+]1CCN(C2=CC=CC=C2)CC1)NC(=O)[C@H]1CC[C@@H](C(=O)[O-])C1	REAL300004470172	1	55	0.0	-84.89	409.93	9.01	-75.88
CC1=CC=C(C(=O)NC(C)C[NH+]2CCN(C3=CC=CC=C3)CC2)C=C1C(=O)[O-]	REAL300004470173	1	55	0.0	-89.17	418.10	10.02	-79.15
CC(C[NH+]1CCN(C2=CC=CC=C2)CC1)NC(=O)C1=CN=CC(C(=O)[O-])=C1	REAL300004470174	1	51	0.0	-83.18	396.74	7.62	-75.56
CC1=NC=C(C(=O)[O-])C=C1C(=O)NC(C)C[NH+]1CCN(C2=CC=CC=C2)CC1	REAL300004470175	1	54	0.0	-63.47	413.59	8.32	-55.15
CC(C[NH+]1CCN(C2=CC=CC=C2)CC1)NC(=O)CN1C=CC(C(=O)[O-])=N1	REAL300004470176	1	52	0.0	-97.04	406.43	7.22	-89.82
CC(C[NH+]1CCN(C2=CC=CC=C2)CC1)NC(=O)CCCN1C=CC(C(=O)[O-])=N1	REAL300004470177	0	58	0.0	-98.48	451.27	8.95	-89.53
CC(C[NH+]1CCN(C2=CC=CC=C2)CC1)NC(=O)[C@H]1CC[C@H]1C(=O)[O-]	REAL300004470178	1	52	0.0	-56.70	388.83	8.52	-48.18
CC(C[NH+]1CCN(C2=CC=CC=C2)CC1)NC(=O)[C@H]1CC[C@@H](CCC(=O)[O-])O1	REAL300004470179	1	59	0.0	-87.61	445.75	9.38	-78.23
CC(C[NH+]1CCN(C2=CC=CC=C2)CC1)NC(=O)CC[C@@H]1C[C@H](C(=O)[O-])CO1	REAL300004470180	0	59	0.0	-80.46	445.06	8.26	-72.20
CC(C[NH+]1CCN(C2=CC=CC=C2)CC1)NC(=O)[C@H]1CC[C@H]1C(=O)[O-]	REAL300004470181	1	52	0.0	-56.70	388.83	8.52	-48.18
CC(C[NH+]1CCN(C2=CC=CC=C2)CC1)NC(=O)[C@H]1C[C@H]1C(=O)[O-]	REAL300004470182	1	49	0.0	-80.27	376.41	7.96	-72.31
CC1=C(C(=O)NC(C)C[NH+]2CCN(C3=CC=CC=C3)CC2)OC(C(=O)[O-])=C1	REAL300004470183	1	52	0.0	-64.15	406.48	8.55	-55.60
CC(C[NH+]1CCN(C2=CC=CC=C2)CC1)NC(=O)[C@@H]1C2C=CC(CC2)[C@@H]1C(=O)[O-]	REAL300004470184	1	60	0.0	-51.46	427.12	10.54	-40.92
CCC(C(=O)[O-])C(=O)NC(C)C[NH+]1CCN(C2=CC=CC=C2)CC1	REAL300004470185	1	51	0.0	-46.30	381.42	7.89	-38.41
CC(C)C(C(=O)[O-])C(=O)NC(C)C[NH+]1CCN(C2=CC=CC=C2)CC1	REAL300004470186	1	54	0.0	-59.72	402.67	8.37	-51.35
CC(C[NH+]1CCN(C2=CC=CC=C2)CC1)NC(=O)[C@H]1CCCC[C@H]1C(=O)[O-]	REAL300004470187	1	58	0.0	-72.66	415.64	10.21	-62.45
CC(CN1CCN(C2=CC=CC=C2)CC1)NC(=O)C[N@@H+]1CCCC(C(=O)[O-])C1	REAL300004470188	0	60	0.0	-47.65	442.43	7.29	-40.36
CC(CN1CCN(C2=CC=CC=C2)CC1)NC(=O)C[N@H+]1CCCC(C(=O)[O-])C1	REAL300004470188	1	60	0.0	-48.13	436.96	7.31	-40.82
CC(C[NH+]1CCN(C2=CC=CC=C2)CC1)NC(=O)[C@@H]1C[C@H]1C(=O)[O-]	REAL300004470189	1	49	0.0	-75.81	376.89	7.64	-68.17
CC(C[NH+]1CCN(C2=CC=CC=C2)CC1)NC(=O)C1CC2(CC2C(=O)[O-])C1	REAL300004470190	1	56	0.0	-85.41	424.50	9.80	-75.61
CC(C[NH+]1CCN(C2=CC=CC=C2)CC1)NC(=O)[C@H]1C[C@@H](C(=O)[O-])C1	REAL300004470191	1	52	0.0	-77.96	394.35	8.48	-69.48
CC(C)[C@@]1(C(=O)[O-])C[C@@H]1C(=O)NC(C)C[NH+]1CCN(C2=CC=CC=C2)CC1	REAL300004470192	1	58	0.0	-78.08	433.91	10.22	-67.86
CC1=CC=C(C(=O)[O-])C=C1C(=O)NC(C)C[NH+]1CCN(C2=CC=CC=C2)CC1	REAL300004470193	1	55	0.0	-64.06	418.10	9.97	-54.09
CC(C[NH+]1CCN(C2=CC=CC=C2)CC1)NC(=O)C1CC(C)(C(=O)[O-])C1	REAL300004470194	1	55	0.0	-68.22	410.76	8.83	-59.39
CC(C[NH+]1CCN(C2=CC=CC=C2)CC1)NC(=O)C1=C(C(=O)[O-])SC=C1	REAL300004470195	1	49	0.0	-83.42	390.57	9.37	-74.05
CC(C[NH+]1CCN(C2=CC=CC=C2)CC1)NC(=O)C1=CC(C(=O)[O-])=NN1	REAL300004470196	1	49	0.0	-85.02	386.01	5.88	-79.14
CC1=C(C(=O)[O-])C=NC=C1C(=O)NC(C)C[NH+]1CCN(C2=CC=CC=C2)CC1	REAL300004470197	1	54	0.0	-81.08	407.82	8.23	-72.85
CCCC(C(=O)[O-])C(=O)NC(C)C[NH+]1CCN(C2=CC=CC=C2)CC1	REAL300004470198	1	54	0.0	-46.27	402.92	8.65	-37.62
CC1=CC(C(=O)[O-])=CC=C1C(=O)NC(C)C[NH+]1CCN(C2=CC=CC=C2)CC1	REAL300004470199	1	55	0.0	-81.20	418.16	10.14	-71.06
CC(C[NH+]1CCN(C2=CC=CC=C2)CC1)NC(=O)C1CC2(CC(C(=O)[O-])C2)C1	REAL300004470200	1	59	0.0	-82.57	443.20	10.33	-72.24
COC1=CC(C(=O)[O-])=NC(C(=O)NC(C)C[NH+]2CCN(C3=CC=CC=C3)CC2)=C1	REAL300004470201	1	55	0.0	-58.44	429.93	6.94	-51.50
CC(C[NH+]1CCN(C2=CC=CC=C2)CC1)NC(=O)C1=CC=C(C(=O)[O-])N1C	REAL300004470202	1	53	0.0	-80.41	404.71	8.65	-71.76
CC(C[NH+]1CCN(C2=CC=CC=C2)CC1)NC(=O)C1(C(=O)[O-])CC=CC1	REAL300004470203	1	53	0.0	-59.60	398.62	8.99	-50.61
CC(C[NH+]1CCN(C2=CC=CC=C2)CC1)NC(=O)C1=CC=C(CCC(=O)[O-])C=C1	REAL300004470204	1	58	0.0	-79.86	445.84	11.06	-68.80
CC1=NNC(C(=O)NC(C)C[NH+]2CCN(C3=CC=CC=C3)CC2)=C1C(=O)[O-]	REAL300004470205	1	52	0.0	-80.25	397.81	7.28	-72.97
CC(C[NH+]1CCN(C2=CC=CC=C2)CC1)NC(=O)CC1(CC(=O)[O-])CC1	REAL300004470206	0	55	0.0	-65.21	413.42	9.06	-56.15
CC(C[NH+]1CCN(C2=CC=CC=C2)CC1)NC(=O)C1=CSC(C(=O)[O-])=N1	REAL300004470207	1	48	0.0	-58.61	391.81	6.61	-52.00
COC(C(=O)[O-])C(=O)NC(C)C[NH+]1CCN(C2=CC=CC=C2)CC1	REAL300004470208	1	49	0.0	-52.58	377.18	7.09	-45.49
CC(C[NH+]1CCN(C2=CC=CC=C2)CC1)NC(=O)[C@@]1(C)C[C@H]1C(=O)[O-]	REAL300004470209	1	52	0.0	-83.60	392.36	9.50	-74.10
CC1=C(C(=O)NC(C)C[NH+]2CCN(C3=CC=CC=C3)CC2)C=C(C(=O)[O-])S1	REAL300004470210	1	52	0.0	-65.69	411.33	9.20	-56.49
CC1=C(C(=O)[O-])C=CC(F)=C1C(=O)NC(C)C[NH+]1CCN(C2=CC=CC=C2)CC1	REAL300004470211	1	55	0.0	-67.64	426.08	9.76	-57.88
CC(C[NH+]1CCN(C2=CC=CC=C2)CC1)NC(=O)CCC1=CC=CN=C1C(=O)[O-]	REAL300004470212	0	57	0.0	-74.00	435.60	8.87	-65.13
CC(C[NH+]1CCN(C2=CC=CC=C2)CC1)NC(=O)C12CC(C(=O)[O-])(C1)CO2	REAL300004470213	1	54	0.0	-72.50	412.46	7.02	-65.48
CC(C[NH+]1CCN(C2=CC=CC=C2)CC1)NC(=O)C(C)C(=O)[O-]	REAL300004470214	1	48	0.0	-78.14	364.46	7.99	-70.15
CC(C[NH+]1CCN(C2=CC=CC=C2)CC1)NC(=O)/C=C/C1=CC=C(C(=O)[O-])C=C1	REAL300004470215	0	56	0.0	-85.05	436.66	10.64	-74.41
CC(C[NH+]1CCN(C2=CC=CC=C2)CC1)NC(=O)C1(C(=O)[O-])CC1C	REAL300004470216	1	52	0.0	-61.49	395.40	8.06	-53.43
CC(C[NH+]1CCN(C2=CC=CC=C2)CC1)NC(=O)C1(C(=O)[O-])CC2(CCC2)C1	REAL300004470217	1	59	0.0	-45.57	433.28	10.15	-35.42
CC(C[NH+]1CCN(C2=CC=CC=C2)CC1)NC(=O)C1=C(C(=O)[O-])C=NN1C	REAL300004470218	1	52	0.0	-76.57	408.14	6.87	-69.70
CC(C[NH+]1CCN(C2=CC=CC=C2)CC1)NC(=O)C1=CC2=C(N1)C(C(=O)[O-])=CO2	REAL300004470219	1	53	0.0	-69.71	418.67	7.60	-62.11
CC1=C(C(=O)[O-])C=CC=C1C(=O)NC(C)C[NH+]1CCN(C2=CC=CC=C2)CC1	REAL300004470220	1	55	0.0	-87.96	412.48	10.04	-77.92
CC(C[NH+]1CCN(C2=CC=CC=C2)CC1)NC(=O)C=CC1=CC=C(C(=O)[O-])N=C1	REAL300004470221	0	55	0.0	-85.73	432.54	8.89	-76.84
C=C1CCC1(C(=O)[O-])C(=O)NC(C)C[NH+]1CCN(C2=CC=CC=C2)CC1	REAL300004470222	1	53	0.0	-48.61	402.47	8.94	-39.67
CC(C[NH+]1CCN(C2=CC=CC=C2)CC1)NC(=O)C1=CC(C(=O)[O-])=CS1	REAL300004470223	1	49	0.0	-84.06	395.47	8.48	-75.58
CC(C[NH+]1CCN(C2=CC=CC=C2)CC1)NC(=O)[C@@H]1[C@H]2CC[C@H](O2)[C@@H]1C(=O)[O-]	REAL300004470224	1	57	0.0	-71.93	420.74	7.46	-64.47
CC(C)[C@]1(C(=O)NC(C)C[NH+]2CCN(C3=CC=CC=C3)CC2)C[C@H]1C(=O)[O-]	REAL300004470225	1	58	0.0	-58.89	428.53	9.02	-49.87
CC1=CC(C(=O)[O-])=CC=C1CC(=O)NC(C)C[NH+]1CCN(C2=CC=CC=C2)CC1	REAL300004470226	0	58	0.0	-95.26	443.18	10.51	-84.75
CC(C[NH+]1CCN(C2=CC=CC=C2)CC1)NC(=O)CC1=CC(C(=O)[O-])=CS1	REAL300004470227	1	52	0.0	-88.07	416.57	8.87	-79.20
CC(C[NH+]1CCN(C2=CC=CC=C2)CC1)NC(=O)CC1=CC=C(C(=O)[O-])C(F)=C1	REAL300004470228	0	55	0.0	-96.70	431.36	10.17	-86.53
CC(C[NH+]1CCN(C2=CC=CC=C2)CC1)NC(=O)[C@H]1[C@@H](C(=O)[O-])C1(C)C	REAL300004470229	1	55	0.0	-72.74	408.92	9.02	-63.72
CC(C[NH+]1CCN(C2=CC=CC=C2)CC1)NC(=O)C12CCC(C(=O)[O-])(CC1)CC2	REAL300004470230	1	62	0.0	-83.79	445.71	10.34	-73.45
CC(NC(=O)C1=CC=C(C(=O)[O-])C=C1)C1C[N@H+](C)CCN1C	REAL300004470231	0	45	0.0	-77.54	342.33	5.94	-71.60
CC(NC(=O)C1=CC=C(C(=O)[O-])C=C1)C1C[N@@H+](C)CCN1C	REAL300004470231	1	45	0.0	-77.57	342.31	5.91	-71.66
CC(NC(=O)C1=CC=CC(OCC(=O)[O-])=C1)C1C[N@H+](C)CCN1C	REAL300004470232	0	49	0.0	-88.56	375.55	5.84	-82.72
CC(NC(=O)C1=CC=CC(OCC(=O)[O-])=C1)C1C[N@@H+](C)CCN1C	REAL300004470232	1	49	0.0	-88.69	375.11	5.80	-82.89
CC(NC(=O)C1=CC=CC(C(=O)[O-])=C1)C1C[N@H+](C)CCN1C	REAL300004470233	0	45	0.0	-92.23	344.48	5.57	-86.66
CC(NC(=O)C1=CC=CC(C(=O)[O-])=C1)C1C[N@@H+](C)CCN1C	REAL300004470233	1	45	0.0	-91.72	342.32	5.91	-85.81
CC(NC(=O)C1=CC=C(C(=O)[O-])S1)C1C[N@H+](C)CCN1C	REAL300004470234	0	42	0.0	-67.29	336.94	5.07	-62.22
CC(NC(=O)C1=CC=C(C(=O)[O-])S1)C1C[N@@H+](C)CCN1C	REAL300004470234	1	42	0.0	-70.93	331.29	4.27	-66.66
CC(NC(=O)C1=CC=CC(C(=O)[O-])=N1)C1C[N@H+](C)CCN1C	REAL300004470235	0	44	0.0	-56.15	340.76	4.19	-51.96
CC(NC(=O)C1=CC=CC(C(=O)[O-])=N1)C1C[N@@H+](C)CCN1C	REAL300004470235	1	44	0.0	-56.06	340.40	4.18	-51.88
CC(SC1=CC=CC=C1C(=O)NC(C)C1C[N@H+](C)CCN1C)C(=O)[O-]	REAL300004470236	0	52	0.0	-90.12	395.63	7.70	-82.42
CC(SC1=CC=CC=C1C(=O)NC(C)C1C[N@@H+](C)CCN1C)C(=O)[O-]	REAL300004470236	1	52	0.0	-91.00	394.94	7.74	-83.26
CCOC1=CC(C(=O)NC(C)C2C[N@H+](C)CCN2C)=CC=C1OCC(=O)[O-]	REAL300004470237	0	56	0.0	-84.04	426.54	6.53	-77.51
CCOC1=CC(C(=O)NC(C)C2C[N@@H+](C)CCN2C)=CC=C1OCC(=O)[O-]	REAL300004470237	1	56	0.0	-83.52	424.42	6.87	-76.65
CC(NC(=O)CCC1=CC=C(C(=O)[O-])C=C1)C1C[N@H+](C)CCN1C	REAL300004470238	0	51	0.0	-81.60	388.72	7.39	-74.21
CC(NC(=O)CCC1=CC=C(C(=O)[O-])C=C1)C1C[N@@H+](C)CCN1C	REAL300004470238	1	51	0.0	-81.62	388.36	7.38	-74.24
CC(NC(=O)CCC1=CC=C(C(=O)[O-])C=C1)C1CN(C)CC[N@@H+]1C	REAL300004470238	1	51	0.0	-77.60	385.84	6.93	-70.67
CC(NC(=O)CCC1=CC=C(C(=O)[O-])C=C1)C1CN(C)CC[N@H+]1C	REAL300004470238	1	51	0.0	-78.85	384.75	6.74	-72.11
CC(NC(=O)C1=CC=NC(C(=O)[O-])=C1)C1C[N@H+](C)CCN1C	REAL300004470239	0	44	0.0	-93.44	338.74	4.14	-89.30
CC(NC(=O)C1=CC=NC(C(=O)[O-])=C1)C1C[N@@H+](C)CCN1C	REAL300004470239	1	44	0.0	-94.30	331.00	3.71	-90.59
CC(NC(=O)C=CC1=CC=C(C(=O)[O-])C=C1)C1C[N@H+](C)CCN1C	REAL300004470240	0	49	0.0	-82.10	377.16	7.10	-75.00
CC(NC(=O)C=CC1=CC=C(C(=O)[O-])C=C1)C1C[N@@H+](C)CCN1C	REAL300004470240	1	49	0.0	-82.11	377.10	7.11	-75.00
CC(NC(=O)C=CC1=CC=C(C(=O)[O-])C=C1)C1CN(C)CC[N@@H+]1C	REAL300004470240	1	49	0.0	-75.79	377.23	6.82	-68.97
CC(NC(=O)C=CC1=CC=C(C(=O)[O-])C=C1)C1CN(C)CC[N@H+]1C	REAL300004470240	1	49	0.0	-78.72	373.20	6.45	-72.27
CC(NC(=O)CNS(=O)(=O)C1=CC=C(C(=O)[O-])C=C1)C1C[N@H+](C)CCN1C	REAL300004470241	0	53	0.0	-79.91	421.36	2.30	-77.61
CC(NC(=O)CNS(=O)(=O)C1=CC=C(C(=O)[O-])C=C1)C1C[N@@H+](C)CCN1C	REAL300004470241	1	53	0.0	-79.81	421.00	2.28	-77.53
CC(NC(=O)CNS(=O)(=O)C1=CC=C(C(=O)[O-])C=C1)C1CN(C)CC[N@@H+]1C	REAL300004470241	1	53	0.0	-75.72	418.49	1.85	-73.87
CC(NC(=O)CNS(=O)(=O)C1=CC=C(C(=O)[O-])C=C1)C1CN(C)CC[N@H+]1C	REAL300004470241	1	53	0.0	-73.50	417.61	1.59	-71.91
CC(NC(=O)C1=CC(C(=O)[O-])=CC([N+](=O)[O-])=C1)C1C[N@H+](C)CCN1C	REAL300004470242	0	47	0.0	-80.70	370.80	6.57	-74.13
CC(NC(=O)C1=CC(C(=O)[O-])=CC([N+](=O)[O-])=C1)C1C[N@@H+](C)CCN1C	REAL300004470242	1	47	0.0	-61.73	372.56	6.24	-55.49
CC(NC(=O)C1=CC(C(=O)[O-])=CC([N+](=O)[O-])=C1)C1C[N@H+](C)CCN1C	REAL300004470243	0	47	0.0	-80.70	370.80	6.57	-74.13
CC(NC(=O)C1=CC(C(=O)[O-])=CC([N+](=O)[O-])=C1)C1C[N@@H+](C)CCN1C	REAL300004470243	1	47	0.0	-61.73	372.56	6.24	-55.49
CC1=C(C(=O)[O-])C=NN1C1=CC=C(C(=O)NC(C)C2C[N@H+](C)CCN2C)C=C1	REAL300004470244	0	55	0.0	-84.82	417.64	7.48	-77.34
CC1=C(C(=O)[O-])C=NN1C1=CC=C(C(=O)NC(C)C2C[N@@H+](C)CCN2C)C=C1	REAL300004470244	1	55	0.0	-84.85	417.31	7.47	-77.38
CC(NC(=O)C1=CC(C(=O)[O-])=NN1C1=CC=CC=C1)C1C[N@H+](C)CCN1C	REAL300004470245	0	52	0.0	-70.41	402.88	7.23	-63.18
CC(NC(=O)C1=CC(C(=O)[O-])=NN1C1=CC=CC=C1)C1C[N@@H+](C)CCN1C	REAL300004470245	1	52	0.0	-92.60	398.63	7.53	-85.07
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CC(NC(=O)C1=CC=NC2=C(C(=O)[O-])C=NN21)C1C[N@@H+](C)CCN1C	REAL300004470269	1	47	0.0	-72.28	364.36	5.20	-67.08
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CC(NC(=O)CC1CCCC2=CC=C(C(=O)[O-])C=C21)C1C[N@H+](C)CCN1C	REAL300004470271	0	58	0.0	-74.45	421.64	8.95	-65.50
CC(NC(=O)CC1CCCC2=CC=C(C(=O)[O-])C=C21)C1C[N@@H+](C)CCN1C	REAL300004470271	1	58	0.0	-73.08	421.03	8.85	-64.23
CC(NC(=O)CC1CCCC2=CC=C(C(=O)[O-])C=C21)C1CN(C)CC[N@@H+]1C	REAL300004470271	1	58	0.0	-73.16	417.60	8.15	-65.01
CC(NC(=O)CC1CCCC2=CC=C(C(=O)[O-])C=C21)C1CN(C)CC[N@H+]1C	REAL300004470271	1	58	0.0	-65.09	421.79	8.49	-56.60
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CC(NC(=O)CN1C=C(C(=O)[O-])C=N1)C1C[N@@H+](C)CCN1C	REAL300004470274	1	45	0.0	-89.31	349.03	4.04	-85.27
CC(NC(=O)C1=CC=C(C=CC(=O)[O-])O1)C1C[N@H+](C)CCN1C	REAL300004470275	0	46	0.0	-63.53	362.20	5.48	-58.05
CC(NC(=O)C1=CC=C(C=CC(=O)[O-])O1)C1C[N@@H+](C)CCN1C	REAL300004470275	1	46	0.0	-63.53	361.84	5.49	-58.04
CC(NC(=O)C1(C(=O)[O-])CC2(CCC2)C1)C1C[N@H+](C)CCN1C	REAL300004470276	0	52	0.0	-57.78	367.86	5.98	-51.80
CC(NC(=O)C1(C(=O)[O-])CC2(CCC2)C1)C1C[N@@H+](C)CCN1C	REAL300004470276	1	52	0.0	-62.11	372.65	5.83	-56.28
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CC(NC(=O)C1=CC=C(C(=O)[O-])C=N1)C1C[N@H+](C)CCN1C	REAL300004470280	0	44	0.0	-64.76	340.06	4.19	-60.57
CC(NC(=O)C1=CC=C(C(=O)[O-])C=N1)C1C[N@@H+](C)CCN1C	REAL300004470280	1	44	0.0	-65.53	332.31	3.73	-61.80
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CC(NC(=O)C=CC1=CC(C(=O)[O-])=CO1)C1C[N@@H+](C)CCN1C	REAL300004470285	1	46	0.0	-78.79	361.35	5.35	-73.44
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CC(NC(=O)COCC1=C(C(=O)[O-])N=CO1)C1C[N@@H+](C)CCN1C	REAL300004470287	1	48	0.0	-89.08	375.05	1.64	-87.44
CC(NC(=O)C=CC1=CC=C(C(=O)[O-])O1)C1C[N@H+](C)CCN1C	REAL300004470288	0	46	0.0	-70.95	363.25	5.72	-65.23
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CC(NC(=O)C=CC1=CC=C(C(=O)[O-])O1)C1CN(C)CC[N@H+]1C	REAL300004470288	1	46	0.0	-71.65	359.29	5.07	-66.58
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CC(NC(=O)CN1C=CC(C(=O)[O-])=N1)C1C[N@H+](C)CCN1C	REAL300004470292	0	45	0.0	-102.02	341.03	3.67	-98.35
CC(NC(=O)CN1C=CC(C(=O)[O-])=N1)C1C[N@@H+](C)CCN1C	REAL300004470292	1	45	0.0	-102.90	341.04	3.66	-99.24
CC(NC(=O)CCCN1C=CC(C(=O)[O-])=N1)C1C[N@H+](C)CCN1C	REAL300004470293	0	51	0.0	-100.80	392.33	5.45	-95.35
CC(NC(=O)CCCN1C=CC(C(=O)[O-])=N1)C1C[N@@H+](C)CCN1C	REAL300004470293	1	51	0.0	-100.62	391.96	5.43	-95.19
CC(NC(=O)CCCN1C=CC(C(=O)[O-])=N1)C1CN(C)CC[N@@H+]1C	REAL300004470293	1	51	0.0	-89.09	389.47	4.98	-84.11
CC(NC(=O)CCCN1C=CC(C(=O)[O-])=N1)C1CN(C)CC[N@H+]1C	REAL300004470293	1	51	0.0	-90.30	388.57	4.74	-85.56
CC(NC(=O)[C@H]1CC[C@@H](CCC(=O)[O-])O1)C1C[N@H+](C)CCN1C	REAL300004470294	0	52	0.0	-90.07	378.58	5.36	-84.71
CC(NC(=O)[C@H]1CC[C@@H](CCC(=O)[O-])O1)C1C[N@@H+](C)CCN1C	REAL300004470294	1	52	0.0	-89.85	378.78	5.44	-84.41
CC(NC(=O)CC[C@@H]1C[C@H](C(=O)[O-])CO1)C1C[N@H+](C)CCN1C	REAL300004470295	0	52	0.0	-80.16	377.56	4.26	-75.90
CC(NC(=O)CC[C@@H]1C[C@H](C(=O)[O-])CO1)C1C[N@@H+](C)CCN1C	REAL300004470295	1	52	0.0	-80.99	379.84	3.91	-77.08
CC(NC(=O)CC[C@@H]1C[C@H](C(=O)[O-])CO1)C1CN(C)CC[N@@H+]1C	REAL300004470295	1	52	0.0	-70.22	381.94	4.27	-65.95
CC(NC(=O)CC[C@@H]1C[C@H](C(=O)[O-])CO1)C1CN(C)CC[N@H+]1C	REAL300004470295	1	52	0.0	-69.72	381.48	4.01	-65.71
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CC1=C(C(=O)NC(C)C2C[N@@H+](C)CCN2C)OC(C(=O)[O-])=C1	REAL300004470296	1	45	0.0	-60.53	339.14	4.54	-55.99
CC(NC(=O)[C@@H]1C2C=CC(CC2)[C@@H]1C(=O)[O-])C1C[N@H+](C)CCN1C	REAL300004470297	0	53	0.0	-70.90	375.76	6.67	-64.23
CC(NC(=O)[C@@H]1C2C=CC(CC2)[C@@H]1C(=O)[O-])C1C[N@@H+](C)CCN1C	REAL300004470297	1	53	0.0	-51.22	356.17	6.82	-44.40
CC(NC(=O)[C@H]1CCCC[C@H]1C(=O)[O-])C1C[N@H+](C)CCN1C	REAL300004470298	0	51	0.0	-84.25	360.49	6.09	-78.16
CC(NC(=O)[C@H]1CCCC[C@H]1C(=O)[O-])C1C[N@@H+](C)CCN1C	REAL300004470298	1	51	0.0	-82.93	350.39	5.87	-77.06
CC(NC(=O)C1(C(=O)[O-])CC1C1=CC=CC=C1)C1C[N@H+](C)CCN1C	REAL300004470300	0	52	0.0	-54.77	386.00	7.84	-46.93
CC(NC(=O)C1(C(=O)[O-])CC1C1=CC=CC=C1)C1C[N@@H+](C)CCN1C	REAL300004470300	1	52	0.0	-49.32	382.51	7.73	-41.59
CC(NC(=O)C1=C(CC(=O)[O-])C2=CC=CC=C2N1)C1C[N@H+](C)CCN1C	REAL300004470301	0	52	0.0	-88.96	394.80	6.62	-82.34
CC(NC(=O)C1=C(CC(=O)[O-])C2=CC=CC=C2N1)C1C[N@@H+](C)CCN1C	REAL300004470301	1	52	0.0	-89.50	394.44	6.61	-82.89
CC(NC(=O)CN1C=C(C(=O)[O-])C2=CC=CC=C21)C1C[N@H+](C)CCN1C	REAL300004470302	0	52	0.0	-100.45	400.67	8.04	-92.41
CC(NC(=O)CN1C=C(C(=O)[O-])C2=CC=CC=C21)C1C[N@@H+](C)CCN1C	REAL300004470302	1	52	0.0	-100.20	400.31	8.02	-92.18
CC(NC(=O)C1CC2(CC2C(=O)[O-])C1)C1C[N@H+](C)CCN1C	REAL300004470303	0	49	0.0	-87.98	365.41	6.28	-81.70
CC(NC(=O)C1CC2(CC2C(=O)[O-])C1)C1C[N@@H+](C)CCN1C	REAL300004470303	1	49	0.0	-75.33	357.74	5.86	-69.47
CC(C)[C@@]1(C(=O)[O-])C[C@@H]1C(=O)NC(C)C1C[N@H+](C)CCN1C	REAL300004470304	0	51	0.0	-89.17	370.43	6.05	-83.12
CC(C)[C@@]1(C(=O)[O-])C[C@@H]1C(=O)NC(C)C1C[N@@H+](C)CCN1C	REAL300004470304	1	51	0.0	-89.64	374.43	6.53	-83.11
CC1=CC=C(C(=O)[O-])C=C1C(=O)NC(C)C1C[N@H+](C)CCN1C	REAL300004470305	0	48	0.0	-59.25	358.45	6.61	-52.64
CC1=CC=C(C(=O)[O-])C=C1C(=O)NC(C)C1C[N@@H+](C)CCN1C	REAL300004470305	1	48	0.0	-59.24	358.46	6.58	-52.66
CC(NC(=O)C1=C(C(=O)[O-])SC=C1)C1C[N@H+](C)CCN1C	REAL300004470306	0	42	0.0	-86.24	332.00	5.76	-80.48
CC(NC(=O)C1=C(C(=O)[O-])SC=C1)C1C[N@@H+](C)CCN1C	REAL300004470306	1	42	0.0	-86.29	331.82	5.78	-80.51
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CC(NC(=O)C1=CC=C(C(=O)[O-])C=C1Cl)C1C[N@@H+](C)CCN1C	REAL300004470309	1	45	0.0	-76.99	354.81	6.41	-70.58
CC(NC(=O)C1CC2(CC(C(=O)[O-])C2)C1)C1C[N@H+](C)CCN1C	REAL300004470310	0	52	0.0	-78.88	384.71	6.39	-72.49
CC(NC(=O)C1CC2(CC(C(=O)[O-])C2)C1)C1C[N@@H+](C)CCN1C	REAL300004470310	1	52	0.0	-81.16	384.81	6.41	-74.75
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CC(NC(=O)C1=CC=C(C(=O)[O-])N1C)C1C[N@H+](C)CCN1C	REAL300004470312	0	46	0.0	-64.55	345.37	5.59	-58.96
CC(NC(=O)C1=CC=C(C(=O)[O-])N1C)C1C[N@@H+](C)CCN1C	REAL300004470312	1	46	0.0	-78.37	344.87	5.19	-73.18
CC(NC(=O)C1=CC=C(CCC(=O)[O-])C=C1)C1C[N@H+](C)CCN1C	REAL300004470313	0	51	0.0	-77.78	385.92	7.53	-70.25
CC(NC(=O)C1=CC=C(CCC(=O)[O-])C=C1)C1C[N@@H+](C)CCN1C	REAL300004470313	1	51	0.0	-77.84	385.87	7.49	-70.35
CC1=NNC(C(=O)NC(C)C2C[N@H+](C)CCN2C)=C1C(=O)[O-]	REAL300004470314	0	45	0.0	-86.14	332.32	2.91	-83.23
CC1=NNC(C(=O)NC(C)C2C[N@@H+](C)CCN2C)=C1C(=O)[O-]	REAL300004470314	1	45	0.0	-83.53	337.82	3.70	-79.83
CC(NC(=O)C1CC2(C1)C(C(=O)[O-])C2(F)F)C1C[N@H+](C)CCN1C	REAL300004470315	0	49	0.0	-64.98	376.05	6.39	-58.59
CC(NC(=O)C1CC2(C1)C(C(=O)[O-])C2(F)F)C1C[N@@H+](C)CCN1C	REAL300004470315	1	49	0.0	-92.09	375.98	6.38	-85.71
CC(NC(=O)C1=CSC(C(=O)[O-])=N1)C1C[N@H+](C)CCN1C	REAL300004470316	0	41	0.0	-55.55	332.32	3.04	-52.51
CC(NC(=O)C1=CSC(C(=O)[O-])=N1)C1C[N@@H+](C)CCN1C	REAL300004470316	1	41	0.0	-55.50	331.95	3.05	-52.45
CC1=C(C(=O)NC(C)C2C[N@H+](C)CCN2C)C=C(C(=O)[O-])S1	REAL300004470317	0	45	0.0	-61.65	351.91	5.75	-55.90
CC1=C(C(=O)NC(C)C2C[N@@H+](C)CCN2C)C=C(C(=O)[O-])S1	REAL300004470317	1	45	0.0	-61.63	352.71	5.76	-55.87
CC(NC(=O)C1=CC2=C(SC(C(=O)[O-])=C2)S1)C1C[N@H+](C)CCN1C	REAL300004470318	0	45	0.0	-78.93	372.46	6.48	-72.45
CC(NC(=O)C1=CC2=C(SC(C(=O)[O-])=C2)S1)C1C[N@@H+](C)CCN1C	REAL300004470318	1	45	0.0	-78.89	372.10	6.49	-72.40
COC1=CC(C(=O)[O-])=C(Cl)C(C(=O)NC(C)C2C[N@H+](C)CCN2C)=C1	REAL300004470319	0	49	0.0	-83.10	380.36	5.59	-77.51
COC1=CC(C(=O)[O-])=C(Cl)C(C(=O)NC(C)C2C[N@@H+](C)CCN2C)=C1	REAL300004470319	1	49	0.0	-83.81	372.65	5.18	-78.63
CC1=C(C(=O)[O-])C=CC(F)=C1C(=O)NC(C)C1C[N@H+](C)CCN1C	REAL300004470320	0	48	0.0	-65.99	366.89	6.26	-59.73
CC1=C(C(=O)[O-])C=CC(F)=C1C(=O)NC(C)C1C[N@@H+](C)CCN1C	REAL300004470320	1	48	0.0	-69.52	368.37	5.84	-63.68
CC(NC(=O)C1=CC2=C(C(=O)[O-])C=CC=C2S1)C1C[N@H+](C)CCN1C	REAL300004470321	0	48	0.0	-89.21	377.81	7.18	-82.03
CC(NC(=O)C1=CC2=C(C(=O)[O-])C=CC=C2S1)C1C[N@@H+](C)CCN1C	REAL300004470321	1	48	0.0	-91.86	372.28	6.40	-85.46
CC(NC(=O)CCC1=CC=CN=C1C(=O)[O-])C1C[N@H+](C)CCN1C	REAL300004470322	0	50	0.0	-79.62	375.89	5.42	-74.20
CC(NC(=O)CCC1=CC=CN=C1C(=O)[O-])C1C[N@@H+](C)CCN1C	REAL300004470322	1	50	0.0	-78.61	376.23	5.36	-73.25
CC(NC(=O)CCC1=CC=CN=C1C(=O)[O-])C1CN(C)CC[N@@H+]1C	REAL300004470322	1	50	0.0	-71.59	373.36	4.90	-66.69
CC(NC(=O)CCC1=CC=CN=C1C(=O)[O-])C1CN(C)CC[N@H+]1C	REAL300004470322	1	50	0.0	-73.14	371.73	4.65	-68.49
CC(NC(=O)C12CC(C(=O)[O-])(C1)CO2)C1C[N@H+](C)CCN1C	REAL300004470323	0	47	0.0	-69.94	352.50	3.50	-66.44
CC(NC(=O)C12CC(C(=O)[O-])(C1)CO2)C1C[N@@H+](C)CCN1C	REAL300004470323	1	47	0.0	-69.88	352.41	3.51	-66.37
CC(NC(=O)/C=C/C1=CC=C(C(=O)[O-])C=C1)C1C[N@H+](C)CCN1C	REAL300004470324	0	49	0.0	-82.13	377.17	7.11	-75.02
CC(NC(=O)/C=C/C1=CC=C(C(=O)[O-])C=C1)C1C[N@@H+](C)CCN1C	REAL300004470324	1	49	0.0	-82.15	376.81	7.10	-75.05
CC(NC(=O)/C=C/C1=CC=C(C(=O)[O-])C=C1)C1CN(C)CC[N@@H+]1C	REAL300004470324	1	49	0.0	-78.76	373.20	6.45	-72.31
CC(NC(=O)/C=C/C1=CC=C(C(=O)[O-])C=C1)C1CN(C)CC[N@H+]1C	REAL300004470324	1	49	0.0	-76.91	373.40	6.39	-70.52
CC(NC(=O)C1(C(=O)[O-])CC2(CCC2)C1)C1C[N@H+](C)CCN1C	REAL300004470325	0	52	0.0	-57.78	367.86	5.98	-51.80
CC(NC(=O)C1(C(=O)[O-])CC2(CCC2)C1)C1C[N@@H+](C)CCN1C	REAL300004470325	1	52	0.0	-62.11	372.65	5.83	-56.28
CC(NC(=O)C1=C(C(=O)[O-])C=NN1C)C1C[N@H+](C)CCN1C	REAL300004470326	0	45	0.0	-81.44	339.30	4.89	-76.55
CC(NC(=O)C1=C(C(=O)[O-])C=NN1C)C1C[N@@H+](C)CCN1C	REAL300004470326	1	45	0.0	-73.52	348.33	3.40	-70.12
CC(NC(=O)C1=CC2=C(N1)C(C(=O)[O-])=CS2)C1C[N@H+](C)CCN1C	REAL300004470327	0	46	0.0	-62.31	367.81	4.93	-57.38
CC(NC(=O)C1=CC2=C(N1)C(C(=O)[O-])=CS2)C1C[N@@H+](C)CCN1C	REAL300004470327	1	46	0.0	-62.30	367.46	4.93	-57.37
CC(NC(=O)C1=CC2=C(C=C(C(=O)[O-])S2)N1)C1C[N@H+](C)CCN1C	REAL300004470328	0	46	0.0	-77.98	368.00	5.06	-72.92
CC(NC(=O)C1=CC2=C(C=C(C(=O)[O-])S2)N1)C1C[N@@H+](C)CCN1C	REAL300004470328	1	46	0.0	-77.99	367.64	5.06	-72.93
CC(NC(=O)C1=CC2=C(N1)C(C(=O)[O-])=CO2)C1C[N@H+](C)CCN1C	REAL300004470329	0	46	0.0	-64.71	359.17	4.07	-60.64
CC(NC(=O)C1=CC2=C(N1)C(C(=O)[O-])=CO2)C1C[N@@H+](C)CCN1C	REAL300004470329	1	46	0.0	-64.69	358.81	4.06	-60.63
CC1=C(C(=O)[O-])C=CC=C1C(=O)NC(C)C1C[N@H+](C)CCN1C	REAL300004470330	0	48	0.0	-87.79	352.45	6.43	-81.36
CC1=C(C(=O)[O-])C=CC=C1C(=O)NC(C)C1C[N@@H+](C)CCN1C	REAL300004470330	1	48	0.0	-88.70	345.24	6.06	-82.64
CC(NC(=O)C=CC1=CC=C(C(=O)[O-])N=C1)C1C[N@H+](C)CCN1C	REAL300004470331	0	48	0.0	-83.20	374.76	4.98	-78.22
CC(NC(=O)C=CC1=CC=C(C(=O)[O-])N=C1)C1C[N@@H+](C)CCN1C	REAL300004470331	1	48	0.0	-83.25	374.32	4.94	-78.31
CC(NC(=O)C=CC1=CC=C(C(=O)[O-])N=C1)C1CN(C)CC[N@@H+]1C	REAL300004470331	1	48	0.0	-77.95	369.24	4.63	-73.32
CC(NC(=O)C=CC1=CC=C(C(=O)[O-])N=C1)C1CN(C)CC[N@H+]1C	REAL300004470331	1	48	0.0	-78.90	370.06	4.87	-74.03
CC(NC(=O)C1=CC(C(=O)[O-])=CS1)C1C[N@H+](C)CCN1C	REAL300004470332	0	42	0.0	-83.95	335.87	4.93	-79.02
CC(NC(=O)C1=CC(C(=O)[O-])=CS1)C1C[N@@H+](C)CCN1C	REAL300004470332	1	42	0.0	-84.02	335.51	4.92	-79.10
CC(NC(=O)[C@@H]1[C@H]2CC[C@H](O2)[C@@H]1C(=O)[O-])C1C[N@H+](C)CCN1C	REAL300004470333	0	50	0.0	-63.15	352.60	4.54	-58.61
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C[N@H+](CC1=CC=CO1)CC1=CC=CC=C1CNC(=O)C1=CC=C(C=CC(=O)[O-])O1	REAL300004470380	1	51	0.0	-63.27	422.74	11.28	-51.99
C[N@@H+](CC1=CC=CO1)CC1=CC=CC=C1CNC(=O)C1=CC=C(C=CC(=O)[O-])O1	REAL300004470380	1	51	0.0	-66.13	424.57	10.64	-55.49
C[N@H+](CC1=CC=CO1)CC1=CC=CC=C1CNC(=O)C1(C(=O)[O-])CC2(CCC2)C1	REAL300004470381	1	57	0.0	-62.25	440.08	11.66	-50.59
C[N@@H+](CC1=CC=CO1)CC1=CC=CC=C1CNC(=O)C1(C(=O)[O-])CC2(CCC2)C1	REAL300004470381	1	57	0.0	-63.15	440.72	11.77	-51.38
C[N@H+](CC1=CC=CO1)CC1=CC=CC=C1CNC(=O)CCSCC(=O)[O-]	REAL300004470382	1	50	0.0	-70.84	409.57	10.76	-60.08
C[N@@H+](CC1=CC=CO1)CC1=CC=CC=C1CNC(=O)CCSCC(=O)[O-]	REAL300004470382	1	50	0.0	-71.85	414.85	10.27	-61.58
C[N@H+](CC1=CC=CO1)CC1=CC=CC=C1CNC(=O)C1=CC=C(C(=O)[O-])C=N1	REAL300004470383	1	49	0.0	-62.84	400.56	9.97	-52.87
C[N@@H+](CC1=CC=CO1)CC1=CC=CC=C1CNC(=O)C1=CC=C(C(=O)[O-])C=N1	REAL300004470383	1	49	0.0	-63.98	402.51	9.31	-54.67
C[N@H+](CC1=CC=CO1)CC1=CC=CC=C1CNC(=O)COCC(=O)[O-]	REAL300004470384	1	47	0.0	-75.59	378.69	9.42	-66.17
C[N@@H+](CC1=CC=CO1)CC1=CC=CC=C1CNC(=O)COCC(=O)[O-]	REAL300004470384	1	47	0.0	-77.12	383.95	8.93	-68.19
CN1N=C(C(=O)[O-])C=C1C(=O)NCC1=CC=CC=C1C[N@H+](C)CC1=CC=CO1	REAL300004470385	1	50	0.0	-69.53	404.27	9.40	-60.13
CN1N=C(C(=O)[O-])C=C1C(=O)NCC1=CC=CC=C1C[N@@H+](C)CC1=CC=CO1	REAL300004470385	1	50	0.0	-70.78	407.55	8.71	-62.07
C[C@@H]1C[C@H](C(=O)NCC2=CC=CC=C2C[N@H+](C)CC2=CC=CO2)O[C@H]1C(=O)[O-]	REAL300004470386	1	54	0.0	-73.79	421.50	11.14	-62.65
C[C@@H]1C[C@H](C(=O)NCC2=CC=CC=C2C[N@@H+](C)CC2=CC=CO2)O[C@H]1C(=O)[O-]	REAL300004470386	1	54	0.0	-75.19	427.36	10.57	-64.62
C[N@H+](CC1=CC=CO1)CC1=CC=CC=C1CNC(=O)C(C)(C)CCC(=O)[O-]	REAL300004470387	1	55	0.0	-79.57	422.44	10.48	-69.09
C[N@@H+](CC1=CC=CO1)CC1=CC=CC=C1CNC(=O)C(C)(C)CCC(=O)[O-]	REAL300004470387	1	55	0.0	-77.49	422.98	10.62	-66.87
C[N@H+](CC1=CC=CO1)CC1=CC=CC=C1CNC(=O)C1=CC=C(CC(=O)[O-])C=C1	REAL300004470388	1	53	0.0	-68.27	426.65	11.72	-56.55
C[N@@H+](CC1=CC=CO1)CC1=CC=CC=C1CNC(=O)C1=CC=C(CC(=O)[O-])C=C1	REAL300004470388	1	53	0.0	-67.88	427.20	11.85	-56.03
C[N@H+](CC1=CC=CO1)CC1=CC=CC=C1CNC(=O)C=CC1=CC(C(=O)[O-])=CO1	REAL300004470389	1	51	0.0	-73.90	421.64	11.17	-62.73
C[N@@H+](CC1=CC=CO1)CC1=CC=CC=C1CNC(=O)C=CC1=CC(C(=O)[O-])=CO1	REAL300004470389	1	51	0.0	-74.90	424.09	10.52	-64.38
C[N@H+](CC1=CC=CO1)CC1=CC=CC=C1CNC(=O)C=CC1=CC=C(C(=O)[O-])O1	REAL300004470390	1	51	0.0	-69.39	423.16	11.53	-57.86
C[N@@H+](CC1=CC=CO1)CC1=CC=CC=C1CNC(=O)C=CC1=CC=C(C(=O)[O-])O1	REAL300004470390	1	51	0.0	-70.35	425.63	10.87	-59.48
C[N@H+](CC1=CC=CO1)CC1=CC=CC=C1CNC(=O)[C@H]1CC[C@@H](C(=O)[O-])C1	REAL300004470391	1	53	0.0	-78.61	407.70	11.18	-67.43
C[N@@H+](CC1=CC=CO1)CC1=CC=CC=C1CNC(=O)[C@H]1CC[C@@H](C(=O)[O-])C1	REAL300004470391	1	53	0.0	-80.56	412.39	10.64	-69.92
CC1=CC=C(C(=O)NCC2=CC=CC=C2C[N@H+](C)CC2=CC=CO2)C=C1C(=O)[O-]	REAL300004470392	1	53	0.0	-78.59	418.06	12.18	-66.41
CC1=CC=C(C(=O)NCC2=CC=CC=C2C[N@@H+](C)CC2=CC=CO2)C=C1C(=O)[O-]	REAL300004470392	1	53	0.0	-81.25	421.00	11.61	-69.64
C[N@H+](CC1=CC=CO1)CC1=CC=CC=C1CNC(=O)C1=CN=CC(C(=O)[O-])=C1	REAL300004470393	1	49	0.0	-72.83	396.36	9.86	-62.97
C[N@@H+](CC1=CC=CO1)CC1=CC=CC=C1CNC(=O)C1=CN=CC(C(=O)[O-])=C1	REAL300004470393	1	49	0.0	-74.44	400.20	9.28	-65.16
CC1=NC=C(C(=O)[O-])C=C1C(=O)NCC1=CC=CC=C1C[N@H+](C)CC1=CC=CO1	REAL300004470394	1	52	0.0	-57.43	410.82	10.33	-47.10
CC1=NC=C(C(=O)[O-])C=C1C(=O)NCC1=CC=CC=C1C[N@@H+](C)CC1=CC=CO1	REAL300004470394	1	52	0.0	-60.24	416.54	9.91	-50.33
C[N@H+](CC1=CC=CO1)CC1=CC=CC=C1CNC(=O)CN1C=CC(C(=O)[O-])=N1	REAL300004470395	1	50	0.0	-93.61	405.87	9.73	-83.88
C[N@@H+](CC1=CC=CO1)CC1=CC=CC=C1CNC(=O)CN1C=CC(C(=O)[O-])=N1	REAL300004470395	1	50	0.0	-96.98	411.09	9.25	-87.73
C[N@H+](CC1=CC=CO1)CC1=CC=CC=C1CNC(=O)[C@H]1CC[C@H]1C(=O)[O-]	REAL300004470396	1	50	0.0	-73.71	385.01	10.83	-62.88
C[N@@H+](CC1=CC=CO1)CC1=CC=CC=C1CNC(=O)[C@H]1CC[C@H]1C(=O)[O-]	REAL300004470396	1	50	0.0	-46.32	392.52	9.90	-36.42
C[N@H+](CC1=CC=CO1)CC1=CC=CC=C1CNC(=O)[C@H]1CC[C@H]1C(=O)[O-]	REAL300004470397	1	50	0.0	-73.71	385.01	10.83	-62.88
C[N@@H+](CC1=CC=CO1)CC1=CC=CC=C1CNC(=O)[C@H]1CC[C@H]1C(=O)[O-]	REAL300004470397	1	50	0.0	-46.32	392.52	9.90	-36.42
C[N@H+](CC1=CC=CO1)CC1=CC=CC=C1CNC(=O)[C@H]1C[C@H]1C(=O)[O-]	REAL300004470398	1	47	0.0	-76.88	372.93	10.11	-66.77
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CCC(C(=O)[O-])C(=O)NCC1=CC=CC=C1C[N@H+](C)CC1=CC=CO1	REAL300004470400	1	49	0.0	-44.99	388.96	9.39	-35.60
CCC(C(=O)[O-])C(=O)NCC1=CC=CC=C1C[N@@H+](C)CC1=CC=CO1	REAL300004470400	1	49	0.0	-44.22	384.42	9.58	-34.64
CC(C)C(C(=O)[O-])C(=O)NCC1=CC=CC=C1C[N@H+](C)CC1=CC=CO1	REAL300004470401	1	52	0.0	-44.83	405.03	9.95	-34.88
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CN(CC1=CC=CO1)CC1=CC=CC=C1CNC(=O)C[N@H+]1CCCC(C(=O)[O-])C1	REAL300004470403	1	58	0.0	-52.00	446.60	9.49	-42.51
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CN1C(C(=O)[O-])=CC=C1C(=O)NCC1=CC=CC=C1C[N@@H+](C)CC1=CC=CO1	REAL300004470416	1	51	0.0	-72.65	407.72	10.26	-62.39
C[N@H+](CC1=CC=CO1)CC1=CC=CC=C1CNC(=O)C1(C(=O)[O-])CC=CC1	REAL300004470417	1	51	0.0	-64.41	400.64	10.47	-53.94
C[N@@H+](CC1=CC=CO1)CC1=CC=CC=C1CNC(=O)C1(C(=O)[O-])CC=CC1	REAL300004470417	1	51	0.0	-64.67	401.54	10.58	-54.09
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COCCC[N@H+](C)CCNC(=O)[C@H]1CC[C@H](C(=O)[O-])CC1	REAL300004470562	0	49	0.0	-78.60	372.02	6.20	-72.40
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COCCC[N@H+](C)CCNC(=O)C1CCC(C(=O)[O-])CC1	REAL300004470563	0	49	0.0	-79.34	364.17	6.00	-73.34
COCCC[N@@H+](C)CCNC(=O)C1CCC(C(=O)[O-])CC1	REAL300004470563	1	49	0.0	-78.55	372.03	6.19	-72.36
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COCCC[N@H+](C)CCNC(=O)C1=CC=CC(CC(=O)[O-])=C1	REAL300004470567	0	46	0.0	-81.91	368.09	6.71	-75.20
COCCC[N@@H+](C)CCNC(=O)C1=CC=CC(CC(=O)[O-])=C1	REAL300004470567	1	46	0.0	-81.85	368.09	6.71	-75.14
COCCC[N@H+](C)CCNC(=O)C1=CC=CC=C1C1=CC=CC=C1C(=O)[O-]	REAL300004470568	0	53	0.0	-72.44	411.95	9.32	-63.12
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COCCC[N@H+](C)CCNC(=O)C1=CC=C(OCC(=O)[O-])C=C1	REAL300004470578	0	47	0.0	-79.48	376.91	6.24	-73.24
COCCC[N@@H+](C)CCNC(=O)C1=CC=C(OCC(=O)[O-])C=C1	REAL300004470578	1	47	0.0	-79.48	376.91	6.24	-73.24
COCCC[N@H+](C)CCNC(=O)C1CC(C(=O)[O-])=NN1C1=CC=CC=C1	REAL300004470579	0	52	0.0	-86.87	414.08	6.51	-80.36
COCCC[N@@H+](C)CCNC(=O)C1CC(C(=O)[O-])=NN1C1=CC=CC=C1	REAL300004470579	1	52	0.0	-86.97	414.23	6.52	-80.45
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COCCC[N@@H+](C)CCNC(=O)C1=CC=C(CC(=O)[O-])C=C1	REAL300004470581	1	46	0.0	-76.08	368.09	6.73	-69.35
COCCC[N@H+](C)CCNC(=O)C1=CC=C(C=CC(=O)[O-])C=C1	REAL300004470582	0	47	0.0	-81.22	377.98	7.24	-73.98
COCCC[N@@H+](C)CCNC(=O)C1=CC=C(C=CC(=O)[O-])C=C1	REAL300004470582	1	47	0.0	-81.22	377.98	7.25	-73.97
COCCC[N@H+](C)CCNC(=O)C=CC1=CC(C(=O)[O-])=CO1	REAL300004470583	0	44	0.0	-79.31	364.98	5.39	-73.92
COCCC[N@@H+](C)CCNC(=O)C=CC1=CC(C(=O)[O-])=CO1	REAL300004470583	1	44	0.0	-79.27	364.97	5.39	-73.88
COCCC[N@H+](C)CCNC(=O)C1=CC=CC=C1CCC(=O)[O-]	REAL300004470584	0	49	0.0	-82.23	380.89	7.47	-74.76
COCCC[N@@H+](C)CCNC(=O)C1=CC=CC=C1CCC(=O)[O-]	REAL300004470584	1	49	0.0	-82.19	380.89	7.46	-74.73
COCCC[N@H+](C)CCNC(=O)COCC1=C(C(=O)[O-])N=CO1	REAL300004470585	0	46	0.0	-86.82	378.67	1.70	-85.12
COCCC[N@@H+](C)CCNC(=O)COCC1=C(C(=O)[O-])N=CO1	REAL300004470585	1	46	0.0	-86.59	378.67	1.70	-84.89
COCCC[N@H+](C)CCNC(=O)C=CC1=CC=C(C(=O)[O-])O1	REAL300004470586	0	44	0.0	-74.75	366.51	5.76	-68.99
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COCCC[N@H+](C)CCNC(=O)CCCN1C=CC(C(=O)[O-])=N1	REAL300004470589	0	49	0.0	-96.62	395.59	5.48	-91.14
COCCC[N@@H+](C)CCNC(=O)CCCN1C=CC(C(=O)[O-])=N1	REAL300004470589	1	49	0.0	-96.71	395.59	5.48	-91.23
COCCC[N@H+](C)CCNC(=O)[C@H]1CC[C@@H](CCC(=O)[O-])O1	REAL300004470590	0	50	0.0	-85.67	389.72	5.90	-79.77
COCCC[N@@H+](C)CCNC(=O)[C@H]1CC[C@@H](CCC(=O)[O-])O1	REAL300004470590	1	50	0.0	-85.67	389.72	5.91	-79.76
COCCC[N@H+](C)CCNC(=O)CC[C@@H]1C[C@H](C(=O)[O-])CO1	REAL300004470591	0	50	0.0	-78.14	388.71	4.75	-73.39
COCCC[N@@H+](C)CCNC(=O)CC[C@@H]1C[C@H](C(=O)[O-])CO1	REAL300004470591	1	50	0.0	-78.25	388.71	4.75	-73.50
COCCC[N@H+](C)CCNC(=O)[C@@H]1C2C=CC(CC2)[C@@H]1C(=O)[O-]	REAL300004470592	0	51	0.0	-58.55	377.26	7.02	-51.53
COCCC[N@@H+](C)CCNC(=O)[C@@H]1C2C=CC(CC2)[C@@H]1C(=O)[O-]	REAL300004470592	1	51	0.0	-58.87	377.26	7.03	-51.84
COCCC[N@H+](C)CCNC(=O)[C@H]1CCCC[C@H]1C(=O)[O-]	REAL300004470593	0	49	0.0	-76.29	359.29	6.71	-69.58
COCCC[N@@H+](C)CCNC(=O)[C@H]1CCCC[C@H]1C(=O)[O-]	REAL300004470593	1	49	0.0	-76.10	359.29	6.71	-69.39
COCCC[N@H+](C)CCNC(=O)CN1CCCC(C(=O)[O-])C1	REAL300004470594	1	51	0.0	-76.24	385.09	3.98	-72.26
COCCC[N@@H+](C)CCNC(=O)CN1CCCC(C(=O)[O-])C1	REAL300004470594	1	51	0.0	-76.11	385.09	4.00	-72.11
COCCC[N@H+](C)CCNC(=O)C1(C(=O)[O-])CC1C1=CC=CC=C1	REAL300004470595	0	50	0.0	-52.27	385.31	7.84	-44.43
COCCC[N@@H+](C)CCNC(=O)C1(C(=O)[O-])CC1C1=CC=CC=C1	REAL300004470595	1	50	0.0	-52.20	385.82	7.78	-44.42
COCCC[N@H+](C)CCNC(=O)C1=C(CC(=O)[O-])C2=CC=CC=C2N1	REAL300004470596	0	50	0.0	-84.31	398.05	6.65	-77.66
COCCC[N@@H+](C)CCNC(=O)C1=C(CC(=O)[O-])C2=CC=CC=C2N1	REAL300004470596	1	50	0.0	-84.51	398.05	6.65	-77.86
COCCC[N@H+](C)CCNC(=O)CN1C=C(C(=O)[O-])C2=CC=CC=C21	REAL300004470597	0	50	0.0	-97.81	403.92	8.06	-89.75
COCCC[N@@H+](C)CCNC(=O)CN1C=C(C(=O)[O-])C2=CC=CC=C21	REAL300004470597	1	50	0.0	-97.94	403.92	8.08	-89.86
COCCC[N@H+](C)CCNC(=O)[C@H]1C[C@]1(C(=O)[O-])C(C)C	REAL300004470598	0	49	0.0	-80.25	377.66	6.70	-73.55
COCCC[N@@H+](C)CCNC(=O)[C@H]1C[C@]1(C(=O)[O-])C(C)C	REAL300004470598	1	49	0.0	-66.56	381.24	6.20	-60.36
COCCC[N@H+](C)CCNC(=O)C1=CC(C(=O)[O-])=CC=C1C	REAL300004470599	0	46	0.0	-66.34	361.94	6.61	-59.73
COCCC[N@@H+](C)CCNC(=O)C1=CC(C(=O)[O-])=CC=C1C	REAL300004470599	1	46	0.0	-66.37	361.95	6.62	-59.75
COCCC[N@H+](C)CCNC(=O)C1=C(C(=O)[O-])SC=C1	REAL300004470600	0	40	0.0	-83.24	333.69	5.88	-77.36
COCCC[N@@H+](C)CCNC(=O)C1=C(C(=O)[O-])SC=C1	REAL300004470600	1	40	0.0	-83.24	333.68	5.88	-77.36
COCCC[N@H+](C)CCNC(=O)C1=CN=CC(C(=O)[O-])=C1C	REAL300004470601	0	45	0.0	-79.49	351.58	4.70	-74.79
COCCC[N@@H+](C)CCNC(=O)C1=CN=CC(C(=O)[O-])=C1C	REAL300004470601	1	45	0.0	-79.50	351.54	4.71	-74.79
COCCC[N@H+](C)CCNC(=O)C1=CC=C(C(=O)[O-])C=C1C	REAL300004470602	0	46	0.0	-80.03	361.92	6.62	-73.41
COCCC[N@@H+](C)CCNC(=O)C1=CC=C(C(=O)[O-])C=C1C	REAL300004470602	1	46	0.0	-80.04	361.94	6.63	-73.41
COCCC[N@H+](C)CCNC(=O)C1=CC=C(C(=O)[O-])C=C1Cl	REAL300004470603	0	43	0.0	-78.79	358.39	6.45	-72.34
COCCC[N@@H+](C)CCNC(=O)C1=CC=C(C(=O)[O-])C=C1Cl	REAL300004470603	1	43	0.0	-78.82	358.38	6.45	-72.37
COCCC[N@H+](C)CCNC(=O)C1CC2(CC(C(=O)[O-])C2)C1	REAL300004470604	0	50	0.0	-80.81	386.83	6.81	-74.00
COCCC[N@@H+](C)CCNC(=O)C1CC2(CC(C(=O)[O-])C2)C1	REAL300004470604	1	50	0.0	-80.77	386.83	6.81	-73.96
COCCC[N@H+](C)CCNC(=O)C1=CC(OC)=CC(C(=O)[O-])=N1	REAL300004470605	0	46	0.0	-62.43	373.75	3.53	-58.90
COCCC[N@@H+](C)CCNC(=O)C1=CC(OC)=CC(C(=O)[O-])=N1	REAL300004470605	1	46	0.0	-62.39	373.75	3.54	-58.85
COCCC[N@H+](C)CCNC(=O)C1=CC=C(CCC(=O)[O-])C=C1	REAL300004470606	0	49	0.0	-78.68	389.48	7.53	-71.15
COCCC[N@@H+](C)CCNC(=O)C1=CC=C(CCC(=O)[O-])C=C1	REAL300004470606	1	49	0.0	-78.66	389.48	7.53	-71.13
COCCC[N@H+](C)CCNC(=O)C1CC2(C1)C(C(=O)[O-])C2(F)F	REAL300004470607	0	47	0.0	-77.57	379.98	6.44	-71.13
COCCC[N@@H+](C)CCNC(=O)C1CC2(C1)C(C(=O)[O-])C2(F)F	REAL300004470607	1	47	0.0	-77.63	379.98	6.45	-71.18
COCCC[N@H+](C)CCNC(=O)C1=CSC(C(=O)[O-])=N1	REAL300004470608	0	39	0.0	-62.06	335.58	3.09	-58.97
COCCC[N@@H+](C)CCNC(=O)C1=CSC(C(=O)[O-])=N1	REAL300004470608	1	39	0.0	-62.05	335.57	3.10	-58.95
COCCC[N@H+](C)CCNC(=O)C1=C(C)SC(C(=O)[O-])=C1	REAL300004470609	0	43	0.0	-67.66	355.16	5.79	-61.87
COCCC[N@@H+](C)CCNC(=O)C1=C(C)SC(C(=O)[O-])=C1	REAL300004470609	1	43	0.0	-67.67	355.16	5.79	-61.88
COCCC[N@H+](C)CCNC(=O)C1=CC2=C(SC(C(=O)[O-])=C2)S1	REAL300004470610	0	43	0.0	-80.55	375.72	6.52	-74.03
COCCC[N@@H+](C)CCNC(=O)C1=CC2=C(SC(C(=O)[O-])=C2)S1	REAL300004470610	1	43	0.0	-80.51	375.71	6.53	-73.98
COCCC[N@H+](C)CCNC(=O)C1=CC(OC)=CC(C(=O)[O-])=C1Cl	REAL300004470611	0	47	0.0	-81.99	383.62	5.63	-76.36
COCCC[N@@H+](C)CCNC(=O)C1=CC(OC)=CC(C(=O)[O-])=C1Cl	REAL300004470611	1	47	0.0	-81.98	383.61	5.63	-76.35
COCCC[N@H+](C)CCNC(=O)C1=C(F)C=CC(C(=O)[O-])=C1C	REAL300004470612	0	46	0.0	-70.92	373.69	6.35	-64.57
COCCC[N@@H+](C)CCNC(=O)C1=C(F)C=CC(C(=O)[O-])=C1C	REAL300004470612	1	46	0.0	-70.88	373.69	6.35	-64.53
COCCC[N@H+](C)CCNC(=O)C1=CC2=C(C(=O)[O-])C=CC=C2S1	REAL300004470613	0	46	0.0	-86.42	381.08	7.22	-79.20
COCCC[N@@H+](C)CCNC(=O)C1=CC2=C(C(=O)[O-])C=CC=C2S1	REAL300004470613	1	46	0.0	-86.39	381.07	7.23	-79.16
COCCC[N@H+](C)CCNC(=O)CCC1=CC=CN=C1C(=O)[O-]	REAL300004470614	0	48	0.0	-77.49	379.47	5.39	-72.10
COCCC[N@@H+](C)CCNC(=O)CCC1=CC=CN=C1C(=O)[O-]	REAL300004470614	1	48	0.0	-77.81	379.48	5.41	-72.40
COCCC[N@H+](C)CCNC(=O)C12CC(C(=O)[O-])(C1)CO2	REAL300004470615	0	45	0.0	-71.96	355.76	3.54	-68.42
COCCC[N@@H+](C)CCNC(=O)C12CC(C(=O)[O-])(C1)CO2	REAL300004470615	1	45	0.0	-71.96	355.71	3.53	-68.43
COCCC[N@H+](C)CCNC(=O)/C=C/C1=CC=C(C(=O)[O-])C=C1	REAL300004470616	0	47	0.0	-83.23	380.42	7.14	-76.09
COCCC[N@@H+](C)CCNC(=O)/C=C/C1=CC=C(C(=O)[O-])C=C1	REAL300004470616	1	47	0.0	-83.22	380.42	7.14	-76.08
COCCC[N@H+](C)CCNC(=O)C1(C(=O)[O-])CC2(CCC2)C1	REAL300004470617	0	50	0.0	-55.68	377.04	6.65	-49.03
COCCC[N@@H+](C)CCNC(=O)C1(C(=O)[O-])CC2(CCC2)C1	REAL300004470617	1	50	0.0	-55.83	377.04	6.66	-49.17
COCCC[N@H+](C)CCNC(=O)C1=CC2=C(N1)C(C(=O)[O-])=CS2	REAL300004470618	0	44	0.0	-69.12	371.08	4.96	-64.16
COCCC[N@@H+](C)CCNC(=O)C1=CC2=C(N1)C(C(=O)[O-])=CS2	REAL300004470618	1	44	0.0	-69.16	371.07	4.97	-64.19
COCCC[N@H+](C)CCNC(=O)C1=CC2=C(C=C(C(=O)[O-])S2)N1	REAL300004470619	0	44	0.0	-81.48	371.26	5.09	-76.39
COCCC[N@@H+](C)CCNC(=O)C1=CC2=C(C=C(C(=O)[O-])S2)N1	REAL300004470619	1	44	0.0	-81.52	371.26	5.09	-76.43
COCCC[N@H+](C)CCNC(=O)C1=CC2=C(N1)C(C(=O)[O-])=CO2	REAL300004470620	0	44	0.0	-71.17	362.43	4.09	-67.08
COCCC[N@@H+](C)CCNC(=O)C1=CC2=C(N1)C(C(=O)[O-])=CO2	REAL300004470620	1	44	0.0	-71.18	362.43	4.10	-67.08
COCCC[N@H+](C)CCNC(=O)C1=CC=CC(C(=O)[O-])=C1C	REAL300004470621	0	46	0.0	-86.25	356.05	6.48	-79.77
COCCC[N@@H+](C)CCNC(=O)C1=CC=CC(C(=O)[O-])=C1C	REAL300004470621	1	46	0.0	-86.22	356.05	6.48	-79.74
COCCC[N@H+](C)CCNC(=O)C=CC1=CC=C(C(=O)[O-])N=C1	REAL300004470622	0	46	0.0	-84.59	376.20	5.37	-79.22
COCCC[N@@H+](C)CCNC(=O)C=CC1=CC=C(C(=O)[O-])N=C1	REAL300004470622	1	46	0.0	-84.60	376.19	5.37	-79.23
COCCC[N@H+](C)CCNC(=O)C1=CC(C(=O)[O-])=CS1	REAL300004470623	0	40	0.0	-83.50	339.12	4.95	-78.55
COCCC[N@@H+](C)CCNC(=O)C1=CC(C(=O)[O-])=CS1	REAL300004470623	1	40	0.0	-83.48	339.12	4.95	-78.53
COCCC[N@H+](C)CCNC(=O)[C@@H]1[C@H]2CC[C@H](O2)[C@@H]1C(=O)[O-]	REAL300004470624	0	48	0.0	-65.36	366.23	4.14	-61.22
COCCC[N@@H+](C)CCNC(=O)[C@@H]1[C@H]2CC[C@H](O2)[C@@H]1C(=O)[O-]	REAL300004470624	1	48	0.0	-67.23	366.30	4.20	-63.03
COCCC[N@H+](C)CCNC(=O)C1=CC=CC2=C(C(=O)[O-])C=CC=C12	REAL300004470625	0	49	0.0	-87.02	381.91	8.02	-79.00
COCCC[N@@H+](C)CCNC(=O)C1=CC=CC2=C(C(=O)[O-])C=CC=C12	REAL300004470625	1	49	0.0	-87.01	381.90	8.01	-79.00
COCCC[N@H+](C)CCNC(=O)[C@@]1(C(C)C)C[C@H]1C(=O)[O-]	REAL300004470626	0	49	0.0	-62.53	375.87	6.17	-56.36
COCCC[N@@H+](C)CCNC(=O)[C@@]1(C(C)C)C[C@H]1C(=O)[O-]	REAL300004470626	1	49	0.0	-62.14	375.87	6.16	-55.98
COCCC[N@H+](C)CCNC(=O)CC1=CC=C(C(=O)[O-])C=C1C	REAL300004470627	0	49	0.0	-91.06	387.28	7.10	-83.96
COCCC[N@@H+](C)CCNC(=O)CC1=CC=C(C(=O)[O-])C=C1C	REAL300004470627	1	49	0.0	-91.10	387.28	7.10	-84.00
COCCC[N@H+](C)CCNC(=O)CC1=CC(C(=O)[O-])=CS1	REAL300004470628	0	43	0.0	-86.05	362.12	5.76	-80.29
COCCC[N@@H+](C)CCNC(=O)CC1=CC(C(=O)[O-])=CS1	REAL300004470628	1	43	0.0	-85.88	362.12	5.77	-80.11
COCCC[N@H+](C)CCNC(=O)CC1=CC=C(C(=O)[O-])C(F)=C1	REAL300004470629	0	46	0.0	-92.57	375.12	6.65	-85.92
COCCC[N@@H+](C)CCNC(=O)CC1=CC=C(C(=O)[O-])C(F)=C1	REAL300004470629	1	46	0.0	-92.51	375.11	6.66	-85.85
COCCC[N@H+](C)CCNC(=O)C1=C2CCCCC2=C(C(=O)[O-])S1	REAL300004470630	0	50	0.0	-72.23	394.91	7.48	-64.75
COCCC[N@@H+](C)CCNC(=O)C1=C2CCCCC2=C(C(=O)[O-])S1	REAL300004470630	1	50	0.0	-72.29	394.91	7.48	-64.81
COCCC[N@H+](C)CCNC(=O)C12CCC(C(=O)[O-])(CC1)CC2	REAL300004470631	0	53	0.0	-81.59	389.47	6.85	-74.74
COCCC[N@@H+](C)CCNC(=O)C12CCC(C(=O)[O-])(CC1)CC2	REAL300004470631	1	53	0.0	-81.58	389.46	6.84	-74.74
CC1C[N@H+](CC2=CC=CC=C2)CCCN1C(=O)C1=CC=C(C(=O)[O-])C=C1	REAL300004470632	0	50	0.0	-78.01	376.84	12.16	-65.85
CC1C[N@@H+](CC2=CC=CC=C2)CCCN1C(=O)C1=CC=C(C(=O)[O-])C=C1	REAL300004470632	1	50	0.0	-74.73	373.10	11.58	-63.15
CC1C[N@H+](CC2=CC=CC=C2)CCCN1C(=O)C1=CC=CC(OCC(=O)[O-])=C1	REAL300004470633	0	54	0.0	-82.50	401.32	11.81	-70.69
CC1C[N@@H+](CC2=CC=CC=C2)CCCN1C(=O)C1=CC=CC(OCC(=O)[O-])=C1	REAL300004470633	1	54	0.0	-82.46	403.67	12.38	-70.08
CC1C[N@H+](CC2=CC=CC=C2)CCCN1C(=O)C1=CC=CC(C(=O)[O-])=C1	REAL300004470634	0	50	0.0	-85.49	370.24	11.53	-73.96
CC1C[N@@H+](CC2=CC=CC=C2)CCCN1C(=O)C1=CC=CC(C(=O)[O-])=C1	REAL300004470634	1	50	0.0	-85.56	372.57	12.10	-73.46
CC1C[N@H+](CC2=CC=CC=C2)CCCN1C(=O)C1=CC=C(C(=O)[O-])S1	REAL300004470635	0	47	0.0	-71.61	366.85	11.19	-60.42
CC1C[N@@H+](CC2=CC=CC=C2)CCCN1C(=O)C1=CC=C(C(=O)[O-])S1	REAL300004470635	1	47	0.0	-71.05	364.50	10.74	-60.31
CC1C[N@H+](CC2=CC=CC=C2)CCCN1C(=O)C1=CC=CC(C(=O)[O-])=N1	REAL300004470636	0	49	0.0	-58.05	370.16	10.70	-47.35
CC1C[N@@H+](CC2=CC=CC=C2)CCCN1C(=O)C1=CC=CC(C(=O)[O-])=N1	REAL300004470636	1	49	0.0	-62.39	370.60	10.65	-51.74
CC1C[N@H+](CC2=CC=CC=C2)CCCN1C(=O)CCC1=CC=C(C(=O)[O-])C=C1	REAL300004470637	0	56	0.0	-78.89	421.11	13.46	-65.43
CC1C[N@@H+](CC2=CC=CC=C2)CCCN1C(=O)CCC1=CC=C(C(=O)[O-])C=C1	REAL300004470637	1	56	0.0	-80.67	426.28	14.09	-66.58
CC1C[N@H+](CC2=CC=CC=C2)CCCN1C(=O)C1=CC=NC(C(=O)[O-])=C1	REAL300004470638	0	49	0.0	-87.91	365.95	9.77	-78.14
CC1C[N@@H+](CC2=CC=CC=C2)CCCN1C(=O)C1=CC=NC(C(=O)[O-])=C1	REAL300004470638	1	49	0.0	-87.85	368.76	10.34	-77.51
CC1C[N@H+](CC2=CC=CC=C2)CCCN1C(=O)C=CC1=CC=C(C(=O)[O-])C=C1	REAL300004470639	0	54	0.0	-79.17	407.92	13.16	-66.01
CC1C[N@@H+](CC2=CC=CC=C2)CCCN1C(=O)C=CC1=CC=C(C(=O)[O-])C=C1	REAL300004470639	1	54	0.0	-78.85	408.42	13.16	-65.69
CC1C[N@H+](CC2=CC=CC=C2)CCCN1C(=O)C1=CC(C(=O)[O-])=CC([N+](=O)[O-])=C1	REAL300004470640	0	52	0.0	-65.16	403.79	12.75	-52.41
CC1C[N@@H+](CC2=CC=CC=C2)CCCN1C(=O)C1=CC(C(=O)[O-])=CC([N+](=O)[O-])=C1	REAL300004470640	1	52	0.0	-77.53	401.10	12.76	-64.77
CC1C[N@H+](CC2=CC=CC=C2)CCCN1C(=O)C1=CC(C(=O)[O-])=CC([N+](=O)[O-])=C1	REAL300004470641	0	52	0.0	-65.16	403.79	12.75	-52.41
CC1C[N@@H+](CC2=CC=CC=C2)CCCN1C(=O)C1=CC(C(=O)[O-])=CC([N+](=O)[O-])=C1	REAL300004470641	1	52	0.0	-77.53	401.10	12.76	-64.77
CC1C[N@H+](CC2=CC=CC=C2)CCCN1C(=O)C1=CC=C(C(=O)[O-])O1	REAL300004470642	0	47	0.0	-63.59	357.93	10.38	-53.21
CC1C[N@@H+](CC2=CC=CC=C2)CCCN1C(=O)C1=CC=C(C(=O)[O-])O1	REAL300004470642	1	47	0.0	-64.81	364.49	11.04	-53.77
CC1C[N@H+](CC2=CC=CC=C2)CCCN1C(=O)CCC1=CC=CC=C1C(=O)[O-]	REAL300004470643	0	56	0.0	-67.60	417.54	13.83	-53.77
CC1C[N@@H+](CC2=CC=CC=C2)CCCN1C(=O)CCC1=CC=CC=C1C(=O)[O-]	REAL300004470643	1	56	0.0	-67.75	417.60	13.82	-53.93
CC1C[N@H+](CC2=CC=CC=C2)CCCN1C(=O)CC1=CC=CC(C(=O)[O-])=C1	REAL300004470644	0	53	0.0	-84.83	399.63	12.62	-72.21
CC1C[N@@H+](CC2=CC=CC=C2)CCCN1C(=O)CC1=CC=CC(C(=O)[O-])=C1	REAL300004470644	1	53	0.0	-87.30	404.88	13.27	-74.03
CC1C[N@H+](CC2=CC=CC=C2)CCCN1C(=O)C1CCCC(C(=O)[O-])C1	REAL300004470645	0	56	0.0	-81.38	397.27	11.99	-69.39
CC1C[N@@H+](CC2=CC=CC=C2)CCCN1C(=O)C1CCCC(C(=O)[O-])C1	REAL300004470645	1	56	0.0	-80.82	394.45	11.84	-68.98
CC1C[N@H+](CC2=CC=CC=C2)CCCN1C(=O)C1=CC=C(C(=O)[O-])N=C1	REAL300004470646	0	49	0.0	-76.68	364.77	9.65	-67.03
CC1C[N@@H+](CC2=CC=CC=C2)CCCN1C(=O)C1=CC=C(C(=O)[O-])N=C1	REAL300004470646	1	49	0.0	-76.49	365.99	9.67	-66.82
CC1C[N@H+](CC2=CC=CC=C2)CCCN1C(=O)C1=CC=C(C(=O)[O-])C=N1	REAL300004470647	0	49	0.0	-64.51	368.83	10.74	-53.77
CC1C[N@@H+](CC2=CC=CC=C2)CCCN1C(=O)C1=CC=C(C(=O)[O-])C=N1	REAL300004470647	1	49	0.0	-64.51	368.97	10.74	-53.77
CC1C[N@H+](CC2=CC=CC=C2)CCCN1C(=O)CC(C)(C)CC(=O)[O-]	REAL300004470648	0	55	0.0	-71.98	384.20	11.40	-60.58
CC1C[N@@H+](CC2=CC=CC=C2)CCCN1C(=O)CC(C)(C)CC(=O)[O-]	REAL300004470648	1	55	0.0	-71.43	385.62	11.92	-59.51
CC1C[N@H+](CC2=CC=CC=C2)CCCN1C(=O)C1=CC=C(C(=O)[O-])C=C1F	REAL300004470649	0	50	0.0	-76.77	373.96	11.58	-65.19
CC1C[N@@H+](CC2=CC=CC=C2)CCCN1C(=O)C1=CC=C(C(=O)[O-])C=C1F	REAL300004470649	1	50	0.0	-71.61	385.19	12.23	-59.38
CC1C[N@H+](CC2=CC=CC=C2)CCCN1C(=O)C1=CN=C(C(=O)[O-])C=N1	REAL300004470650	0	48	0.0	-68.57	366.83	9.39	-59.18
CC1C[N@@H+](CC2=CC=CC=C2)CCCN1C(=O)C1=CN=C(C(=O)[O-])C=N1	REAL300004470650	1	48	0.0	-71.06	369.19	9.91	-61.15
CC1C[N@H+](CC2=CC=CC=C2)CCCN1C(=O)[C@H]1CC[C@H](C(=O)[O-])CC1	REAL300004470651	0	56	0.0	-73.46	396.20	12.38	-61.08
CC1C[N@@H+](CC2=CC=CC=C2)CCCN1C(=O)[C@H]1CC[C@H](C(=O)[O-])CC1	REAL300004470651	1	56	0.0	-74.22	398.39	11.96	-62.26
CC1C[N@H+](CC2=CC=CC=C2)CCCN1C(=O)C1CCC(C(=O)[O-])CC1	REAL300004470652	0	56	0.0	-70.79	388.64	12.27	-58.52
CC1C[N@@H+](CC2=CC=CC=C2)CCCN1C(=O)C1CCC(C(=O)[O-])CC1	REAL300004470652	1	56	0.0	-74.28	396.38	11.89	-62.39
CC1C[N@H+](CC2=CC=CC=C2)CCCN1C(=O)CC1=CC=C(C(=O)[O-])C=C1	REAL300004470653	0	53	0.0	-84.70	399.62	12.62	-72.08
CC1C[N@@H+](CC2=CC=CC=C2)CCCN1C(=O)CC1=CC=C(C(=O)[O-])C=C1	REAL300004470653	1	53	0.0	-84.80	399.68	12.66	-72.14
CC1C[N@H+](CC2=CC=CC=C2)CCCN1C(=O)CN1C=C(C(=O)[O-])N=N1	REAL300004470654	0	49	0.0	-85.12	376.86	8.57	-76.55
CC1C[N@@H+](CC2=CC=CC=C2)CCCN1C(=O)CN1C=C(C(=O)[O-])N=N1	REAL300004470654	1	49	0.0	-89.37	381.97	9.19	-80.18
CC1=NC(C(=O)N2CCC[N@@H+](CC3=CC=CC=C3)CC2C)=CC=C1C(=O)[O-]	REAL300004470655	0	52	0.0	-64.92	384.99	11.20	-53.72
CC1=NC(C(=O)N2CCC[N@H+](CC3=CC=CC=C3)CC2C)=CC=C1C(=O)[O-]	REAL300004470655	1	52	0.0	-70.04	393.80	12.38	-57.66
CC1C[N@H+](CC2=CC=CC=C2)CCCN1C(=O)C1=CC=C(C(=O)[O-])C=C1	REAL300004470656	0	50	0.0	-78.01	376.84	12.16	-65.85
CC1C[N@@H+](CC2=CC=CC=C2)CCCN1C(=O)C1=CC=C(C(=O)[O-])C=C1	REAL300004470656	1	50	0.0	-74.73	373.10	11.58	-63.15
CC1C[N@H+](CC2=CC=CC=C2)CCCN1C(=O)[C@H]1CC[C@@H](C(=O)[O-])C1	REAL300004470657	0	53	0.0	-80.30	380.02	11.88	-68.42
CC1C[N@@H+](CC2=CC=CC=C2)CCCN1C(=O)[C@H]1CC[C@@H](C(=O)[O-])C1	REAL300004470657	1	53	0.0	-78.21	381.30	11.43	-66.78
CC1C[N@H+](CC2=CC=CC=C2)CCCN1C(=O)C1=CC=CC(CC(=O)[O-])=C1	REAL300004470658	0	53	0.0	-79.54	392.43	12.30	-67.24
CC1C[N@@H+](CC2=CC=CC=C2)CCCN1C(=O)C1=CC=CC(CC(=O)[O-])=C1	REAL300004470658	1	53	0.0	-79.09	394.79	12.87	-66.22
CC1C[N@H+](CC2=CC=CC=C2)CCCN1C(=O)C1=C(CC(=O)[O-])OC=C1	REAL300004470659	0	50	0.0	-73.99	372.76	10.59	-63.40
CC1C[N@@H+](CC2=CC=CC=C2)CCCN1C(=O)C1=C(CC(=O)[O-])OC=C1	REAL300004470659	1	50	0.0	-72.10	380.05	11.25	-60.85
CC1=COC(CC(=O)[O-])=C1C(=O)N1CCC[N@@H+](CC2=CC=CC=C2)CC1C	REAL300004470660	0	53	0.0	-61.63	400.08	11.30	-50.33
CC1=COC(CC(=O)[O-])=C1C(=O)N1CCC[N@H+](CC2=CC=CC=C2)CC1C	REAL300004470660	1	53	0.0	-63.40	396.96	11.72	-51.68
CC1C[N@H+](CC2=CC=CC=C2)CCCN1C(=O)C1=CC(C(=O)[O-])=CC=N1	REAL300004470661	0	49	0.0	-72.55	368.99	10.76	-61.79
CC1C[N@@H+](CC2=CC=CC=C2)CCCN1C(=O)C1=CC(C(=O)[O-])=CC=N1	REAL300004470661	1	49	0.0	-76.91	373.79	11.79	-65.12
CC1C[N@H+](CC2=CC=CC=C2)CCCN1C(=O)CC1CCC(C(=O)[O-])CC1	REAL300004470662	0	59	0.0	-65.76	411.41	12.63	-53.13
CC1C[N@@H+](CC2=CC=CC=C2)CCCN1C(=O)CC1CCC(C(=O)[O-])CC1	REAL300004470662	1	59	0.0	-78.82	419.81	12.93	-65.89
CC1C[N@H+](CC2=CC=CC=C2)CCCN1C(=O)CC(C)(C)CC(=O)[O-]	REAL300004470663	0	55	0.0	-71.98	384.20	11.40	-60.58
CC1C[N@@H+](CC2=CC=CC=C2)CCCN1C(=O)CC(C)(C)CC(=O)[O-]	REAL300004470663	1	55	0.0	-71.43	385.62	11.92	-59.51
CC1C[N@H+](CC2=CC=CC=C2)CCCN1C(=O)CCCC(=O)[O-]	REAL300004470664	0	49	0.0	-74.20	361.85	10.58	-63.62
CC1C[N@@H+](CC2=CC=CC=C2)CCCN1C(=O)CCCC(=O)[O-]	REAL300004470664	1	49	0.0	-77.79	366.98	11.20	-66.59
CC(CC(=O)[O-])CC(=O)N1CCC[N@H+](CC2=CC=CC=C2)CC1C	REAL300004470665	0	52	0.0	-72.94	374.42	11.05	-61.89
CC(CC(=O)[O-])CC(=O)N1CCC[N@@H+](CC2=CC=CC=C2)CC1C	REAL300004470665	1	52	0.0	-73.97	374.44	11.03	-62.94
CC1C[N@H+](CC2=CC=CC=C2)CCCN1C(=O)C1=CC=NC2=C(C(=O)[O-])C=NN21	REAL300004470666	0	52	0.0	-87.93	408.63	11.31	-76.62
CC1C[N@@H+](CC2=CC=CC=C2)CCCN1C(=O)C1=CC=NC2=C(C(=O)[O-])C=NN21	REAL300004470666	1	52	0.0	-89.27	408.93	11.28	-77.99
CC1C[N@H+](CC2=CC=CC=C2)CCCN1C(=O)C1=NOC(C(=O)[O-])=C1	REAL300004470667	0	46	0.0	-64.47	354.70	10.33	-54.14
CC1C[N@@H+](CC2=CC=CC=C2)CCCN1C(=O)C1=NOC(C(=O)[O-])=C1	REAL300004470667	1	46	0.0	-67.33	357.81	10.58	-56.75
CC1=C(C(=O)N2CCC[N@@H+](CC3=CC=CC=C3)CC2C)C=C(C(=O)[O-])O1	REAL300004470668	0	50	0.0	-67.93	371.99	10.77	-57.16
CC1=C(C(=O)N2CCC[N@H+](CC3=CC=CC=C3)CC2C)C=C(C(=O)[O-])O1	REAL300004470668	1	50	0.0	-68.07	383.44	11.41	-56.66
CC1=C(C(=O)[O-])OC(C(=O)N2CCC[N@@H+](CC3=CC=CC=C3)CC2C)=C1	REAL300004470669	0	50	0.0	-63.57	375.84	10.96	-52.61
CC1=C(C(=O)[O-])OC(C(=O)N2CCC[N@H+](CC3=CC=CC=C3)CC2C)=C1	REAL300004470669	1	50	0.0	-64.45	381.41	11.67	-52.78
CC1C[N@H+](CC2=CC=CC=C2)CCCN1C(=O)CN1C=C(C(=O)[O-])C=N1	REAL300004470670	0	50	0.0	-84.76	386.85	10.69	-74.07
CC1C[N@@H+](CC2=CC=CC=C2)CCCN1C(=O)CN1C=C(C(=O)[O-])C=N1	REAL300004470670	1	50	0.0	-85.18	386.85	10.67	-74.51
CC1C[N@H+](CC2=CC=CC=C2)CCCN1C(=O)C1=CC=C(C=CC(=O)[O-])O1	REAL300004470671	0	51	0.0	-67.74	397.53	12.28	-55.46
CC1C[N@@H+](CC2=CC=CC=C2)CCCN1C(=O)C1=CC=C(C=CC(=O)[O-])O1	REAL300004470671	1	51	0.0	-67.64	396.57	12.28	-55.36
CC1C[N@H+](CC2=CC=CC=C2)CCCN1C(=O)C1=CC=C(OCC(=O)[O-])C=C1	REAL300004470672	0	54	0.0	-77.35	407.82	12.44	-64.91
CC1C[N@@H+](CC2=CC=CC=C2)CCCN1C(=O)C1=CC=C(OCC(=O)[O-])C=C1	REAL300004470672	1	54	0.0	-75.68	401.29	11.82	-63.86
CC1C[N@H+](CC2=CC=CC=C2)CCCN1C(=O)CCSCC(=O)[O-]	REAL300004470673	0	50	0.0	-71.09	384.79	11.15	-59.94
CC1C[N@@H+](CC2=CC=CC=C2)CCCN1C(=O)CCSCC(=O)[O-]	REAL300004470673	1	50	0.0	-73.58	390.04	11.79	-61.79
CC1C[N@H+](CC2=CC=CC=C2)CCCN1C(=O)C1=CC=C(C(=O)[O-])C=N1	REAL300004470674	0	49	0.0	-64.51	368.83	10.74	-53.77
CC1C[N@@H+](CC2=CC=CC=C2)CCCN1C(=O)C1=CC=C(C(=O)[O-])C=N1	REAL300004470674	1	49	0.0	-64.51	368.97	10.74	-53.77
CC1C[N@H+](CC2=CC=CC=C2)CCCN1C(=O)COCC(=O)[O-]	REAL300004470675	0	47	0.0	-80.16	359.06	10.47	-69.69
CC1C[N@@H+](CC2=CC=CC=C2)CCCN1C(=O)COCC(=O)[O-]	REAL300004470675	1	47	0.0	-80.21	359.01	10.46	-69.75
CC1C[N@H+](CC2=CC=CC=C2)CCCN1C(=O)C1=CC(C(=O)[O-])=NN1C	REAL300004470676	0	50	0.0	-74.05	374.56	9.80	-64.25
CC1C[N@@H+](CC2=CC=CC=C2)CCCN1C(=O)C1=CC(C(=O)[O-])=NN1C	REAL300004470676	1	50	0.0	-75.01	374.04	9.31	-65.70
C[C@@H]1C[C@H](C(=O)N2CCC[N@H+](CC3=CC=CC=C3)CC2C)O[C@H]1C(=O)[O-]	REAL300004470677	0	54	0.0	-76.78	393.50	11.22	-65.56
C[C@@H]1C[C@H](C(=O)N2CCC[N@@H+](CC3=CC=CC=C3)CC2C)O[C@H]1C(=O)[O-]	REAL300004470677	1	54	0.0	-82.15	392.32	11.16	-70.99
CC1C[N@H+](CC2=CC=CC=C2)CCCN1C(=O)C1=CC=C(CC(=O)[O-])C=C1	REAL300004470678	0	53	0.0	-71.95	399.11	12.95	-59.00
CC1C[N@@H+](CC2=CC=CC=C2)CCCN1C(=O)C1=CC=C(CC(=O)[O-])C=C1	REAL300004470678	1	53	0.0	-68.65	395.27	12.36	-56.29
CC1C[N@H+](CC2=CC=CC=C2)CCCN1C(=O)C1=CC=C(C=CC(=O)[O-])C=C1	REAL300004470679	0	54	0.0	-79.28	408.93	13.46	-65.82
CC1C[N@@H+](CC2=CC=CC=C2)CCCN1C(=O)C1=CC=C(C=CC(=O)[O-])C=C1	REAL300004470679	1	54	0.0	-77.61	402.36	12.84	-64.77
CC1C[N@H+](CC2=CC=CC=C2)CCCN1C(=O)C=CC1=CC(C(=O)[O-])=CO1	REAL300004470680	0	51	0.0	-77.37	399.68	12.07	-65.30
CC1C[N@@H+](CC2=CC=CC=C2)CCCN1C(=O)C=CC1=CC(C(=O)[O-])=CO1	REAL300004470680	1	51	0.0	-75.17	392.94	11.39	-63.78
CC1C[N@H+](CC2=CC=CC=C2)CCCN1C(=O)COCC1=C(C(=O)[O-])N=CO1	REAL300004470681	0	53	0.0	-83.88	407.74	7.60	-76.28
CC1C[N@@H+](CC2=CC=CC=C2)CCCN1C(=O)COCC1=C(C(=O)[O-])N=CO1	REAL300004470681	1	53	0.0	-79.28	407.80	7.65	-71.63
CC1C[N@H+](CC2=CC=CC=C2)CCCN1C(=O)C=CC1=CC=C(C(=O)[O-])O1	REAL300004470682	0	51	0.0	-72.11	401.32	12.42	-59.69
CC1C[N@@H+](CC2=CC=CC=C2)CCCN1C(=O)C=CC1=CC=C(C(=O)[O-])O1	REAL300004470682	1	51	0.0	-70.05	395.68	12.30	-57.75
CC1C[N@H+](CC2=CC=CC=C2)CCCN1C(=O)[C@H]1CC[C@@H](C(=O)[O-])C1	REAL300004470683	0	53	0.0	-80.30	380.02	11.88	-68.42
CC1C[N@@H+](CC2=CC=CC=C2)CCCN1C(=O)[C@H]1CC[C@@H](C(=O)[O-])C1	REAL300004470683	1	53	0.0	-78.21	381.30	11.43	-66.78
CC1=CC=C(C(=O)N2CCC[N@@H+](CC3=CC=CC=C3)CC2C)C=C1C(=O)[O-]	REAL300004470684	0	53	0.0	-84.62	386.32	12.07	-72.55
CC1=CC=C(C(=O)N2CCC[N@H+](CC3=CC=CC=C3)CC2C)C=C1C(=O)[O-]	REAL300004470684	1	53	0.0	-84.88	388.46	12.63	-72.25
CC1C[N@H+](CC2=CC=CC=C2)CCCN1C(=O)C1=CN=CC(C(=O)[O-])=C1	REAL300004470685	0	49	0.0	-63.08	373.11	10.40	-52.68
CC1C[N@@H+](CC2=CC=CC=C2)CCCN1C(=O)C1=CN=CC(C(=O)[O-])=C1	REAL300004470685	1	49	0.0	-77.41	367.72	10.21	-67.20
CC1=NC=C(C(=O)[O-])C=C1C(=O)N1CCC[N@@H+](CC2=CC=CC=C2)CC1C	REAL300004470686	0	52	0.0	-69.08	389.45	10.44	-58.64
CC1=NC=C(C(=O)[O-])C=C1C(=O)N1CCC[N@H+](CC2=CC=CC=C2)CC1C	REAL300004470686	1	52	0.0	-70.86	395.95	11.14	-59.72
CC1C[N@H+](CC2=CC=CC=C2)CCCN1C(=O)CN1C=CC(C(=O)[O-])=N1	REAL300004470687	0	50	0.0	-93.72	386.20	10.72	-83.00
CC1C[N@@H+](CC2=CC=CC=C2)CCCN1C(=O)CN1C=CC(C(=O)[O-])=N1	REAL300004470687	1	50	0.0	-96.89	386.29	10.72	-86.17
CC1C[N@H+](CC2=CC=CC=C2)CCCN1C(=O)CCCN1C=CC(C(=O)[O-])=N1	REAL300004470688	0	56	0.0	-89.99	424.75	11.51	-78.48
CC1C[N@@H+](CC2=CC=CC=C2)CCCN1C(=O)CCCN1C=CC(C(=O)[O-])=N1	REAL300004470688	1	56	0.0	-96.08	429.91	12.14	-83.94
CC1C[N@H+](CC2=CC=CC=C2)CCCN1C(=O)[C@H]1CC[C@H]1C(=O)[O-]	REAL300004470689	0	50	0.0	-62.72	361.08	10.72	-52.00
CC1C[N@@H+](CC2=CC=CC=C2)CCCN1C(=O)[C@H]1CC[C@H]1C(=O)[O-]	REAL300004470689	1	50	0.0	-46.40	357.38	10.98	-35.42
CC1C[N@H+](CC2=CC=CC=C2)CCCN1C(=O)[C@H]1CC[C@@H](CCC(=O)[O-])O1	REAL300004470690	0	57	0.0	-81.08	415.93	12.13	-68.95
CC1C[N@@H+](CC2=CC=CC=C2)CCCN1C(=O)[C@H]1CC[C@@H](CCC(=O)[O-])O1	REAL300004470690	1	57	0.0	-81.86	416.30	12.15	-69.71
CC1C[N@H+](CC2=CC=CC=C2)CCCN1C(=O)CC[C@@H]1C[C@H](C(=O)[O-])CO1	REAL300004470691	0	57	0.0	-74.28	422.36	11.42	-62.86
CC1C[N@@H+](CC2=CC=CC=C2)CCCN1C(=O)CC[C@@H]1C[C@H](C(=O)[O-])CO1	REAL300004470691	1	57	0.0	-74.40	417.34	10.81	-63.59
CC1C[N@H+](CC2=CC=CC=C2)CCCN1C(=O)[C@H]1CC[C@H]1C(=O)[O-]	REAL300004470692	0	50	0.0	-62.72	361.08	10.72	-52.00
CC1C[N@@H+](CC2=CC=CC=C2)CCCN1C(=O)[C@H]1CC[C@H]1C(=O)[O-]	REAL300004470692	1	50	0.0	-46.40	357.38	10.98	-35.42
CC1C[N@H+](CC2=CC=CC=C2)CCCN1C(=O)[C@H]1C[C@H]1C(=O)[O-]	REAL300004470693	0	47	0.0	-69.29	346.49	10.78	-58.51
CC1C[N@@H+](CC2=CC=CC=C2)CCCN1C(=O)[C@H]1C[C@H]1C(=O)[O-]	REAL300004470693	1	47	0.0	-58.50	349.54	11.09	-47.41
CC1=C(C(=O)N2CCC[N@@H+](CC3=CC=CC=C3)CC2C)OC(C(=O)[O-])=C1	REAL300004470694	0	50	0.0	-63.96	375.70	11.04	-52.92
CC1=C(C(=O)N2CCC[N@H+](CC3=CC=CC=C3)CC2C)OC(C(=O)[O-])=C1	REAL300004470694	1	50	0.0	-65.13	382.47	11.71	-53.42
CC1C[N@H+](CC2=CC=CC=C2)CCCN1C(=O)[C@@H]1C2C=CC(CC2)[C@@H]1C(=O)[O-]	REAL300004470695	0	58	0.0	-44.18	395.25	13.22	-30.96
CC1C[N@@H+](CC2=CC=CC=C2)CCCN1C(=O)[C@@H]1C2C=CC(CC2)[C@@H]1C(=O)[O-]	REAL300004470695	1	58	0.0	-50.48	400.14	13.63	-36.85
CCC(C(=O)[O-])C(=O)N1CCC[N@H+](CC2=CC=CC=C2)CC1C	REAL300004470696	0	49	0.0	-53.09	356.36	10.21	-42.88
CCC(C(=O)[O-])C(=O)N1CCC[N@@H+](CC2=CC=CC=C2)CC1C	REAL300004470696	1	49	0.0	-49.44	353.56	10.16	-39.28
CC(C)C(C(=O)[O-])C(=O)N1CCC[N@H+](CC2=CC=CC=C2)CC1C	REAL300004470697	0	52	0.0	-67.86	379.77	11.40	-56.46
CC(C)C(C(=O)[O-])C(=O)N1CCC[N@@H+](CC2=CC=CC=C2)CC1C	REAL300004470697	1	52	0.0	-68.53	380.35	11.39	-57.14
CC1C[N@H+](CC2=CC=CC=C2)CCCN1C(=O)[C@H]1CCCC[C@H]1C(=O)[O-]	REAL300004470698	0	56	0.0	-73.97	384.41	12.25	-61.72
CC1C[N@@H+](CC2=CC=CC=C2)CCCN1C(=O)[C@H]1CCCC[C@H]1C(=O)[O-]	REAL300004470698	1	56	0.0	-60.12	387.58	12.31	-47.81
CC1C[N@H+](CC2=CC=CC=C2)CCCN1C(=O)CN1CCCC(C(=O)[O-])C1	REAL300004470699	1	58	0.0	-71.02	414.84	9.97	-61.05
CC1C[N@@H+](CC2=CC=CC=C2)CCCN1C(=O)CN1CCCC(C(=O)[O-])C1	REAL300004470699	1	58	0.0	-70.64	417.00	10.55	-60.09
CC1C[N@H+](CC2=CC=CC=C2)CCCN1C(=O)[C@@H]1C[C@H]1C(=O)[O-]	REAL300004470700	0	47	0.0	-68.63	350.77	10.48	-58.15
CC1C[N@@H+](CC2=CC=CC=C2)CCCN1C(=O)[C@@H]1C[C@H]1C(=O)[O-]	REAL300004470700	1	47	0.0	-71.80	350.80	10.46	-61.34
CC1C[N@H+](CC2=CC=CC=C2)CCCN1C(=O)C1CC2(CC2C(=O)[O-])C1	REAL300004470701	0	54	0.0	-81.02	398.36	12.32	-68.70
CC1C[N@@H+](CC2=CC=CC=C2)CCCN1C(=O)C1CC2(CC2C(=O)[O-])C1	REAL300004470701	1	54	0.0	-79.62	401.38	12.85	-66.77
CC1C[N@H+](CC2=CC=CC=C2)CCCN1C(=O)[C@H]1C[C@@H](C(=O)[O-])C1	REAL300004470702	0	50	0.0	-77.30	365.41	10.91	-66.39
CC1C[N@@H+](CC2=CC=CC=C2)CCCN1C(=O)[C@H]1C[C@@H](C(=O)[O-])C1	REAL300004470702	1	50	0.0	-76.75	367.97	11.42	-65.33
CC(C)[C@@]1(C(=O)[O-])C[C@@H]1C(=O)N1CCC[N@H+](CC2=CC=CC=C2)CC1C	REAL300004470703	0	56	0.0	-76.89	405.52	12.99	-63.90
CC(C)[C@@]1(C(=O)[O-])C[C@@H]1C(=O)N1CCC[N@@H+](CC2=CC=CC=C2)CC1C	REAL300004470703	1	56	0.0	-77.88	403.03	12.99	-64.89
CC1=CC=C(C(=O)[O-])C=C1C(=O)N1CCC[N@@H+](CC2=CC=CC=C2)CC1C	REAL300004470704	0	53	0.0	-70.55	393.89	12.23	-58.32
CC1=CC=C(C(=O)[O-])C=C1C(=O)N1CCC[N@H+](CC2=CC=CC=C2)CC1C	REAL300004470704	1	53	0.0	-71.04	395.16	12.74	-58.30
CC1C[N@H+](CC2=CC=CC=C2)CCCN1C(=O)C1CC(C)(C(=O)[O-])C1	REAL300004470705	0	53	0.0	-78.53	385.60	11.85	-66.68
CC1C[N@@H+](CC2=CC=CC=C2)CCCN1C(=O)C1CC(C)(C(=O)[O-])C1	REAL300004470705	1	53	0.0	-68.18	383.28	11.34	-56.84
CC1C[N@H+](CC2=CC=CC=C2)CCCN1C(=O)C1=CC(C(=O)[O-])=NN1	REAL300004470706	0	47	0.0	-85.18	357.83	9.24	-75.94
CC1C[N@@H+](CC2=CC=CC=C2)CCCN1C(=O)C1=CC(C(=O)[O-])=NN1	REAL300004470706	1	47	0.0	-85.18	357.85	9.24	-75.94
CC1=C(C(=O)[O-])C=NC=C1C(=O)N1CCC[N@@H+](CC2=CC=CC=C2)CC1C	REAL300004470707	0	52	0.0	-69.74	384.62	10.83	-58.91
CC1=C(C(=O)[O-])C=NC=C1C(=O)N1CCC[N@H+](CC2=CC=CC=C2)CC1C	REAL300004470707	1	52	0.0	-74.79	381.09	10.16	-64.63
CCCC(C(=O)[O-])C(=O)N1CCC[N@H+](CC2=CC=CC=C2)CC1C	REAL300004470708	0	52	0.0	-49.60	375.01	10.94	-38.66
CCCC(C(=O)[O-])C(=O)N1CCC[N@@H+](CC2=CC=CC=C2)CC1C	REAL300004470708	1	52	0.0	-57.34	372.83	11.02	-46.32
CC1=CC(C(=O)[O-])=CC=C1C(=O)N1CCC[N@@H+](CC2=CC=CC=C2)CC1C	REAL300004470709	0	53	0.0	-75.74	393.98	12.25	-63.49
CC1=CC(C(=O)[O-])=CC=C1C(=O)N1CCC[N@H+](CC2=CC=CC=C2)CC1C	REAL300004470709	1	53	0.0	-76.69	400.27	12.96	-63.73
CC1C[N@H+](CC2=CC=CC=C2)CCCN1C(=O)C1=CC=C(C(=O)[O-])C=C1Cl	REAL300004470710	0	50	0.0	-75.37	382.19	12.00	-63.37
CC1C[N@@H+](CC2=CC=CC=C2)CCCN1C(=O)C1=CC=C(C(=O)[O-])C=C1Cl	REAL300004470710	1	50	0.0	-70.75	393.95	12.64	-58.11
CC1C[N@H+](CC2=CC=CC=C2)CCCN1C(=O)C1CC2(CC(C(=O)[O-])C2)C1	REAL300004470711	0	57	0.0	-78.86	419.56	13.38	-65.48
CC1C[N@@H+](CC2=CC=CC=C2)CCCN1C(=O)C1CC2(CC(C(=O)[O-])C2)C1	REAL300004470711	1	57	0.0	-77.34	415.36	12.83	-64.51
COC1=CC(C(=O)[O-])=NC(C(=O)N2CCC[N@H+](CC3=CC=CC=C3)CC2C)=C1	REAL300004470712	0	53	0.0	-60.36	400.34	9.97	-50.39
COC1=CC(C(=O)[O-])=NC(C(=O)N2CCC[N@@H+](CC3=CC=CC=C3)CC2C)=C1	REAL300004470712	1	53	0.0	-56.88	399.89	9.99	-46.89
CC1C[N@H+](CC2=CC=CC=C2)CCCN1C(=O)C1=CC=C(C(=O)[O-])N1C	REAL300004470713	0	51	0.0	-76.03	371.66	10.83	-65.20
CC1C[N@@H+](CC2=CC=CC=C2)CCCN1C(=O)C1=CC=C(C(=O)[O-])N1C	REAL300004470713	1	51	0.0	-79.11	377.19	11.38	-67.73
CC1C[N@H+](CC2=CC=CC=C2)CCCN1C(=O)C1=CC=C(CCC(=O)[O-])C=C1	REAL300004470714	0	56	0.0	-76.05	420.51	13.75	-62.30
CC1C[N@@H+](CC2=CC=CC=C2)CCCN1C(=O)C1=CC=C(CCC(=O)[O-])C=C1	REAL300004470714	1	56	0.0	-72.89	416.67	13.16	-59.73
CC1C[N@H+](CC2=CC=CC=C2)CCCN1C(=O)CC1(CC(=O)[O-])CC1	REAL300004470715	0	53	0.0	-59.35	385.49	11.69	-47.66
CC1C[N@@H+](CC2=CC=CC=C2)CCCN1C(=O)CC1(CC(=O)[O-])CC1	REAL300004470715	1	53	0.0	-54.10	384.18	11.65	-42.45
CC1C[N@H+](CC2=CC=CC=C2)CCCN1C(=O)C1CC2(C1)C(C(=O)[O-])C2(F)F	REAL300004470716	0	54	0.0	-67.16	414.80	13.09	-54.07
CC1C[N@@H+](CC2=CC=CC=C2)CCCN1C(=O)C1CC2(C1)C(C(=O)[O-])C2(F)F	REAL300004470716	1	54	0.0	-55.82	406.11	12.36	-43.46
CC1C[N@H+](CC2=CC=CC=C2)CCCN1C(=O)C1=CSC(C(=O)[O-])=N1	REAL300004470717	0	46	0.0	-56.65	361.12	9.63	-47.02
CC1C[N@@H+](CC2=CC=CC=C2)CCCN1C(=O)C1=CSC(C(=O)[O-])=N1	REAL300004470717	1	46	0.0	-58.05	366.23	10.63	-47.42
COC(C(=O)[O-])C(=O)N1CCC[N@H+](CC2=CC=CC=C2)CC1C	REAL300004470718	0	47	0.0	-54.57	345.10	9.66	-44.91
COC(C(=O)[O-])C(=O)N1CCC[N@@H+](CC2=CC=CC=C2)CC1C	REAL300004470718	1	47	0.0	-63.46	346.24	9.24	-54.22
CC1C[N@H+](CC2=CC=CC=C2)CCCN1C(=O)[C@@]1(C)C[C@H]1C(=O)[O-]	REAL300004470719	0	50	0.0	-68.03	364.75	10.71	-57.32
CC1C[N@@H+](CC2=CC=CC=C2)CCCN1C(=O)[C@@]1(C)C[C@H]1C(=O)[O-]	REAL300004470719	1	50	0.0	-71.60	364.88	11.77	-59.83
CC1=C(C(=O)N2CCC[N@@H+](CC3=CC=CC=C3)CC2C)C=C(C(=O)[O-])S1	REAL300004470720	0	50	0.0	-65.12	380.07	11.36	-53.76
CC1=C(C(=O)N2CCC[N@H+](CC3=CC=CC=C3)CC2C)C=C(C(=O)[O-])S1	REAL300004470720	1	50	0.0	-64.72	380.71	11.36	-53.36
CC1C[N@H+](CC2=CC=CC=C2)CCCN1C(=O)CCC1=CC=CN=C1C(=O)[O-]	REAL300004470721	0	55	0.0	-72.55	413.71	12.07	-60.48
CC1C[N@@H+](CC2=CC=CC=C2)CCCN1C(=O)CCC1=CC=CN=C1C(=O)[O-]	REAL300004470721	1	55	0.0	-71.12	413.09	12.06	-59.06
CC(C(=O)[O-])C(=O)N1CCC[N@H+](CC2=CC=CC=C2)CC1C	REAL300004470722	0	46	0.0	-71.88	332.44	10.66	-61.22
CC(C(=O)[O-])C(=O)N1CCC[N@@H+](CC2=CC=CC=C2)CC1C	REAL300004470722	1	46	0.0	-75.14	339.44	11.01	-64.13
CC1C[N@H+](CC2=CC=CC=C2)CCCN1C(=O)/C=C/C1=CC=C(C(=O)[O-])C=C1	REAL300004470723	0	54	0.0	-80.91	415.23	13.82	-67.09
CC1C[N@@H+](CC2=CC=CC=C2)CCCN1C(=O)/C=C/C1=CC=C(C(=O)[O-])C=C1	REAL300004470723	1	54	0.0	-78.80	408.33	13.14	-65.66
CC1C[N@H+](CC2=CC=CC=C2)CCCN1C(=O)C1=CC2=C(N1)C(C(=O)[O-])=CS2	REAL300004470724	0	51	0.0	-66.41	394.41	11.25	-55.16
CC1C[N@@H+](CC2=CC=CC=C2)CCCN1C(=O)C1=CC2=C(N1)C(C(=O)[O-])=CS2	REAL300004470724	1	51	0.0	-67.56	399.03	12.09	-55.47
CC1C[N@H+](CC2=CC=CC=C2)CCCN1C(=O)C1=CC2=C(C=C(C(=O)[O-])S2)N1	REAL300004470725	0	51	0.0	-78.72	394.61	11.40	-67.32
CC1C[N@@H+](CC2=CC=CC=C2)CCCN1C(=O)C1=CC2=C(C=C(C(=O)[O-])S2)N1	REAL300004470725	1	51	0.0	-80.83	400.05	12.14	-68.69
CC1C[N@H+](CC2=CC=CC=C2)CCCN1C(=O)C1=CC2=C(N1)C(C(=O)[O-])=CO2	REAL300004470726	0	51	0.0	-68.60	385.76	10.40	-58.20
CC1C[N@@H+](CC2=CC=CC=C2)CCCN1C(=O)C1=CC2=C(N1)C(C(=O)[O-])=CO2	REAL300004470726	1	51	0.0	-69.90	390.38	11.22	-58.68
CC1=C(C(=O)[O-])C=CC=C1C(=O)N1CCC[N@@H+](CC2=CC=CC=C2)CC1C	REAL300004470727	0	53	0.0	-73.67	389.82	12.70	-60.97
CC1=C(C(=O)[O-])C=CC=C1C(=O)N1CCC[N@H+](CC2=CC=CC=C2)CC1C	REAL300004470727	1	53	0.0	-81.61	383.75	11.99	-69.62
CC1C[N@H+](CC2=CC=CC=C2)CCCN1C(=O)C=CC1=CC=C(C(=O)[O-])N=C1	REAL300004470728	0	53	0.0	-80.38	403.69	11.38	-69.00
CC1C[N@@H+](CC2=CC=CC=C2)CCCN1C(=O)C=CC1=CC=C(C(=O)[O-])N=C1	REAL300004470728	1	53	0.0	-79.64	405.38	11.92	-67.72
CC1C[N@H+](CC2=CC=CC=C2)CCCN1C(=O)C1=CC(C(=O)[O-])=CS1	REAL300004470729	0	47	0.0	-83.66	362.97	10.55	-73.11
CC1C[N@@H+](CC2=CC=CC=C2)CCCN1C(=O)C1=CC(C(=O)[O-])=CS1	REAL300004470729	1	47	0.0	-81.62	366.00	10.63	-70.99
CC1C[N@H+](CC2=CC=CC=C2)CCCN1C(=O)[C@@H]1[C@H]2CC[C@H](O2)[C@@H]1C(=O)[O-]	REAL300004470730	0	55	0.0	-50.04	384.83	10.71	-39.33
CC1C[N@@H+](CC2=CC=CC=C2)CCCN1C(=O)[C@@H]1[C@H]2CC[C@H](O2)[C@@H]1C(=O)[O-]	REAL300004470730	1	55	0.0	-70.88	393.74	10.24	-60.64
CC(C)[C@]1(C(=O)N2CCC[N@H+](CC3=CC=CC=C3)CC2C)C[C@H]1C(=O)[O-]	REAL300004470731	0	56	0.0	-45.06	390.13	12.04	-33.02
CC(C)[C@]1(C(=O)N2CCC[N@@H+](CC3=CC=CC=C3)CC2C)C[C@H]1C(=O)[O-]	REAL300004470731	1	56	0.0	-64.34	393.58	12.04	-52.30
CC1=CC(C(=O)[O-])=CC=C1CC(=O)N1CCC[N@@H+](CC2=CC=CC=C2)CC1C	REAL300004470732	0	56	0.0	-86.06	416.34	13.10	-72.96
CC1=CC(C(=O)[O-])=CC=C1CC(=O)N1CCC[N@H+](CC2=CC=CC=C2)CC1C	REAL300004470732	1	56	0.0	-89.92	421.53	13.75	-76.17
CC1C[N@H+](CC2=CC=CC=C2)CCCN1C(=O)CC1=CC(C(=O)[O-])=CS1	REAL300004470733	0	50	0.0	-83.21	391.26	11.78	-71.43
CC1C[N@@H+](CC2=CC=CC=C2)CCCN1C(=O)CC1=CC(C(=O)[O-])=CS1	REAL300004470733	1	50	0.0	-83.07	396.35	12.40	-70.67
CC1C[N@H+](CC2=CC=CC=C2)CCCN1C(=O)CC1=CC=C(C(=O)[O-])C(F)=C1	REAL300004470734	0	53	0.0	-87.34	404.23	12.66	-74.68
CC1C[N@@H+](CC2=CC=CC=C2)CCCN1C(=O)CC1=CC=C(C(=O)[O-])C(F)=C1	REAL300004470734	1	53	0.0	-87.57	405.67	13.18	-74.39
CC1C[N@H+](CC2=CC=CC=C2)CCCN1C(=O)[C@H]1[C@@H](C(=O)[O-])C1(C)C	REAL300004470735	0	53	0.0	-54.39	380.48	11.46	-42.93
CC1C[N@@H+](CC2=CC=CC=C2)CCCN1C(=O)[C@H]1[C@@H](C(=O)[O-])C1(C)C	REAL300004470735	1	53	0.0	-73.44	388.02	12.16	-61.28
CCC1=NC(C)=C(C(C)N(C)C(=O)C[N@@H+]2CCCC(C(=O)[O-])C2)S1	REAL300004470802	0	51	0.0	-49.14	393.44	8.94	-40.20
CCC1=NC(C)=C(C(C)N(C)C(=O)C[N@H+]2CCCC(C(=O)[O-])C2)S1	REAL300004470802	1	51	0.0	-50.75	393.47	8.99	-41.76
CC1=CC(C)=C(NC(=O)C[N@@H+]2CCCC(C(=O)[O-])C2)C=C1CO	REAL300004470908	0	47	0.0	-50.98	357.69	6.28	-44.70
CC1=CC(C)=C(NC(=O)C[N@H+]2CCCC(C(=O)[O-])C2)C=C1CO	REAL300004470908	1	47	0.0	-52.82	351.23	6.24	-46.58
CC1=CC=CC(C(C)CNC(=O)C[N@@H+]2CCCC(C(=O)[O-])C2)=C1	REAL300004471006	0	49	0.0	-49.51	368.99	9.42	-40.09
CC1=CC=CC(C(C)CNC(=O)C[N@H+]2CCCC(C(=O)[O-])C2)=C1	REAL300004471006	1	49	0.0	-49.77	375.21	9.45	-40.32
CC(NC(=O)C1=CC=C(C(=O)[O-])C=C1)C1C[N@H+](CC2=CC=CC=C2)CCO1	REAL300004471118	1	51	0.0	-76.87	392.39	9.35	-67.52
CC(NC(=O)C1=CC=C(C(=O)[O-])C=C1)C1C[N@@H+](CC2=CC=CC=C2)CCO1	REAL300004471118	1	51	0.0	-76.28	402.78	9.88	-66.40
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CC(NC(=O)[C@H]1CC[C@H](C(=O)[O-])CC1)C(C1=CC=CC=C1)[NH+](C)C	REAL300004471627	0	52	0.0	-74.30	380.87	10.67	-63.63
CC(NC(=O)C1CCC(C(=O)[O-])CC1)C(C1=CC=CC=C1)[NH+](C)C	REAL300004471628	0	52	0.0	-81.30	374.69	9.39	-71.91
CC(NC(=O)CC1=CC=C(C(=O)[O-])C=C1)C(C1=CC=CC=C1)[NH+](C)C	REAL300004471629	0	49	0.0	-82.76	378.41	10.45	-72.31
CC(NC(=O)CN1C=C(C(=O)[O-])N=N1)C(C1=CC=CC=C1)[NH+](C)C	REAL300004471630	0	45	0.0	-88.27	358.30	6.00	-82.27
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CC(NC(=O)CC1CCC(C(=O)[O-])CC1)C(C1=CC=CC=C1)[NH+](C)C	REAL300004471640	0	55	0.0	-77.72	398.96	10.69	-67.03
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CC(NC(=O)C1(C(=O)[O-])CCCC1)C(C1=CC=CC=C1)[NH+](C)C	REAL300004471648	0	49	0.0	-61.70	358.61	9.45	-52.25
CC(NC(=O)CC1CCCC2=CC=C(C(=O)[O-])C=C21)C(C1=CC=CC=C1)[NH+](C)C	REAL300004471649	0	59	0.0	-66.77	434.94	13.02	-53.75
CC1=C(C(=O)NC(C)C(C2=CC=CC=C2)[NH+](C)C)C=C(C(=O)[O-])O1	REAL300004471650	0	46	0.0	-64.57	359.80	9.25	-55.32
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CC(NC(=O)CCSCC(=O)[O-])C(C1=CC=CC=C1)[NH+](C)C	REAL300004471657	0	46	0.0	-71.04	364.00	8.94	-62.10
CC(NC(=O)C1=CC=C(C(=O)[O-])C=N1)C(C1=CC=CC=C1)[NH+](C)C	REAL300004471658	0	45	0.0	-66.28	351.03	8.05	-58.23
CC(NC(=O)C1=CC(C(=O)[O-])=NN1C)C(C1=CC=CC=C1)[NH+](C)C	REAL300004471659	0	46	0.0	-75.06	355.92	7.45	-67.61
CC(NC(=O)[C@H]1C[C@@H](C)[C@H](C(=O)[O-])O1)C(C1=CC=CC=C1)[NH+](C)C	REAL300004471660	0	50	0.0	-83.16	378.67	8.84	-74.32
CC(NC(=O)C(C)(C)CCC(=O)[O-])C(C1=CC=CC=C1)[NH+](C)C	REAL300004471661	0	51	0.0	-75.34	372.13	9.32	-66.02
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CC(NC(=O)[C@H]1CC[C@@H](C(=O)[O-])C1)C(C1=CC=CC=C1)[NH+](C)C	REAL300004471668	0	49	0.0	-79.96	364.49	8.93	-71.03
CC1=CC=C(C(=O)NC(C)C(C2=CC=CC=C2)[NH+](C)C)C=C1C(=O)[O-]	REAL300004471669	0	49	0.0	-84.91	372.14	9.88	-75.03
CC(NC(=O)C1=CN=CC(C(=O)[O-])=C1)C(C1=CC=CC=C1)[NH+](C)C	REAL300004471670	0	45	0.0	-73.86	349.35	7.96	-65.90
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CC1(C)C[N@@H+](CC2=CC=CC=C2)CCC1NC(=O)C1=CC=CC(CC(=O)[O-])=C1	REAL300004471792	1	56	0.0	-82.44	423.34	12.72	-69.72
CC1(C)C[N@H+](CC2=CC=CC=C2)CCC1NC(=O)C1=C(CC(=O)[O-])OC=C1	REAL300004471793	0	53	0.0	-83.15	403.53	10.86	-72.29
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CC1(C)C[N@@H+](CC2=CC=CC=C2)CCC1NC(=O)C1=CC(C(=O)[O-])=CC=N1	REAL300004471795	1	52	0.0	-75.92	398.72	10.24	-65.68
CC1(C)C[N@H+](CC2=CC=CC=C2)CCC1NC(=O)CC1CCC(C(=O)[O-])CC1	REAL300004471796	0	62	0.0	-68.89	437.51	12.63	-56.26
CC1(C)C[N@@H+](CC2=CC=CC=C2)CCC1NC(=O)CC1CCC(C(=O)[O-])CC1	REAL300004471796	1	62	0.0	-71.60	438.87	12.33	-59.27
CC(C)(CC(=O)[O-])CC(=O)NC1CC[N@H+](CC2=CC=CC=C2)CC1(C)C	REAL300004471797	0	58	0.0	-74.47	411.57	11.09	-63.38
CC(C)(CC(=O)[O-])CC(=O)NC1CC[N@@H+](CC2=CC=CC=C2)CC1(C)C	REAL300004471797	1	58	0.0	-77.46	410.21	11.39	-66.07
CC1(C)C[N@H+](CC2=CC=CC=C2)CCC1NC(=O)CCCC(=O)[O-]	REAL300004471798	0	52	0.0	-80.88	387.87	10.54	-70.34
CC1(C)C[N@@H+](CC2=CC=CC=C2)CCC1NC(=O)CCCC(=O)[O-]	REAL300004471798	1	52	0.0	-77.21	389.21	10.25	-66.96
CC(CC(=O)[O-])CC(=O)NC1CC[N@H+](CC2=CC=CC=C2)CC1(C)C	REAL300004471799	0	55	0.0	-76.23	401.82	10.71	-65.52
CC(CC(=O)[O-])CC(=O)NC1CC[N@@H+](CC2=CC=CC=C2)CC1(C)C	REAL300004471799	1	55	0.0	-79.45	400.46	11.01	-68.44
CC1(C)C[N@H+](CC2=CC=CC=C2)CCC1NC(=O)C1=NOC(C(=O)[O-])=C1	REAL300004471800	0	49	0.0	-67.70	383.23	9.23	-58.47
CC1(C)C[N@@H+](CC2=CC=CC=C2)CCC1NC(=O)C1=NOC(C(=O)[O-])=C1	REAL300004471800	1	49	0.0	-64.49	381.99	9.52	-54.97
CC1=C(C(=O)NC2CC[N@H+](CC3=CC=CC=C3)CC2(C)C)C=C(C(=O)[O-])O1	REAL300004471801	0	53	0.0	-72.09	405.55	10.81	-61.28
CC1=C(C(=O)NC2CC[N@@H+](CC3=CC=CC=C3)CC2(C)C)C=C(C(=O)[O-])O1	REAL300004471801	1	53	0.0	-72.11	405.53	10.81	-61.30
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CC1(C)C[N@H+](CC2=CC=CC=C2)CCC1NC(=O)CN1C=C(C(=O)[O-])C=N1	REAL300004471803	0	53	0.0	-88.83	407.80	10.10	-78.73
CC1(C)C[N@@H+](CC2=CC=CC=C2)CCC1NC(=O)CN1C=C(C(=O)[O-])C=N1	REAL300004471803	1	53	0.0	-89.11	407.82	10.09	-79.02
CC1(C)C[N@H+](CC2=CC=CC=C2)CCC1NC(=O)C1=CC=C(C=CC(=O)[O-])O1	REAL300004471804	0	54	0.0	-64.98	420.63	11.53	-53.45
CC1(C)C[N@@H+](CC2=CC=CC=C2)CCC1NC(=O)C1=CC=C(C=CC(=O)[O-])O1	REAL300004471804	1	54	0.0	-64.95	420.67	11.53	-53.42
CC1(C)C[N@H+](CC2=CC=CC=C2)CCC1NC(=O)C1=CC=C(OCC(=O)[O-])C=C1	REAL300004471805	0	57	0.0	-76.60	433.38	11.96	-64.64
CC1(C)C[N@@H+](CC2=CC=CC=C2)CCC1NC(=O)C1=CC=C(OCC(=O)[O-])C=C1	REAL300004471805	1	57	0.0	-78.47	432.10	12.25	-66.22
CC1(C)C[N@H+](CC2=CC=CC=C2)CCC1NC(=O)CCSCC(=O)[O-]	REAL300004471806	0	53	0.0	-75.35	410.90	11.13	-64.22
CC1(C)C[N@@H+](CC2=CC=CC=C2)CCC1NC(=O)CCSCC(=O)[O-]	REAL300004471806	1	53	0.0	-73.66	412.24	10.84	-62.82
CC1(C)C[N@H+](CC2=CC=CC=C2)CCC1NC(=O)C1=CC=C(C(=O)[O-])C=N1	REAL300004471807	0	52	0.0	-69.61	399.80	9.92	-59.69
CC1(C)C[N@@H+](CC2=CC=CC=C2)CCC1NC(=O)C1=CC=C(C(=O)[O-])C=N1	REAL300004471807	1	52	0.0	-65.60	398.51	10.23	-55.37
CC1(C)C[N@H+](CC2=CC=CC=C2)CCC1NC(=O)COCC(=O)[O-]	REAL300004471808	0	50	0.0	-83.05	380.00	9.80	-73.25
CC1(C)C[N@@H+](CC2=CC=CC=C2)CCC1NC(=O)COCC(=O)[O-]	REAL300004471808	1	50	0.0	-79.39	381.34	9.51	-69.88
CN1N=C(C(=O)[O-])C=C1C(=O)NC1CC[N@H+](CC2=CC=CC=C2)CC1(C)C	REAL300004471809	0	53	0.0	-71.93	403.46	9.61	-62.32
CN1N=C(C(=O)[O-])C=C1C(=O)NC1CC[N@@H+](CC2=CC=CC=C2)CC1(C)C	REAL300004471809	1	53	0.0	-72.25	403.56	9.62	-62.63
C[C@@H]1C[C@H](C(=O)NC2CC[N@H+](CC3=CC=CC=C3)CC2(C)C)O[C@H]1C(=O)[O-]	REAL300004471810	0	57	0.0	-82.99	423.50	11.44	-71.55
C[C@@H]1C[C@H](C(=O)NC2CC[N@@H+](CC3=CC=CC=C3)CC2(C)C)O[C@H]1C(=O)[O-]	REAL300004471810	1	57	0.0	-86.94	423.31	11.46	-75.48
CC1(C)C[N@H+](CC2=CC=CC=C2)CCC1NC(=O)C1=CC=C(CC(=O)[O-])C=C1	REAL300004471811	0	56	0.0	-74.20	424.56	12.43	-61.77
CC1(C)C[N@@H+](CC2=CC=CC=C2)CCC1NC(=O)C1=CC=C(CC(=O)[O-])C=C1	REAL300004471811	1	56	0.0	-74.40	424.61	12.44	-61.96
CC1(C)C[N@H+](CC2=CC=CC=C2)CCC1NC(=O)C1=CC=C(C=CC(=O)[O-])C=C1	REAL300004471812	0	57	0.0	-79.92	433.19	13.25	-66.67
CC1(C)C[N@@H+](CC2=CC=CC=C2)CCC1NC(=O)C1=CC=C(C=CC(=O)[O-])C=C1	REAL300004471812	1	57	0.0	-78.49	434.51	12.96	-65.53
CC1(C)C[N@H+](CC2=CC=CC=C2)CCC1NC(=O)C=CC1=CC(C(=O)[O-])=CO1	REAL300004471813	0	54	0.0	-77.01	421.45	11.11	-65.90
CC1(C)C[N@@H+](CC2=CC=CC=C2)CCC1NC(=O)C=CC1=CC(C(=O)[O-])=CO1	REAL300004471813	1	54	0.0	-77.06	421.51	11.11	-65.95
CC1(C)C[N@H+](CC2=CC=CC=C2)CCC1NC(=O)C=CC1=CC=C(C(=O)[O-])O1	REAL300004471814	0	54	0.0	-74.47	422.99	11.46	-63.01
CC1(C)C[N@@H+](CC2=CC=CC=C2)CCC1NC(=O)C=CC1=CC=C(C(=O)[O-])O1	REAL300004471814	1	54	0.0	-74.48	423.04	11.46	-63.02
CC1(C)C[N@H+](CC2=CC=CC=C2)CCC1NC(=O)[C@H]1CC[C@@H](C(=O)[O-])C1	REAL300004471815	0	56	0.0	-80.50	409.66	11.25	-69.25
CC1(C)C[N@@H+](CC2=CC=CC=C2)CCC1NC(=O)[C@H]1CC[C@@H](C(=O)[O-])C1	REAL300004471815	1	56	0.0	-86.08	409.60	11.51	-74.57
CC1=CC=C(C(=O)NC2CC[N@H+](CC3=CC=CC=C3)CC2(C)C)C=C1C(=O)[O-]	REAL300004471816	0	56	0.0	-84.60	418.40	12.20	-72.40
CC1=CC=C(C(=O)NC2CC[N@@H+](CC3=CC=CC=C3)CC2(C)C)C=C1C(=O)[O-]	REAL300004471816	1	56	0.0	-90.15	417.05	12.49	-77.66
CC1(C)C[N@H+](CC2=CC=CC=C2)CCC1NC(=O)C1=CN=CC(C(=O)[O-])=C1	REAL300004471817	0	52	0.0	-78.01	397.55	9.85	-68.16
CC1(C)C[N@@H+](CC2=CC=CC=C2)CCC1NC(=O)C1=CN=CC(C(=O)[O-])=C1	REAL300004471817	1	52	0.0	-81.40	396.31	10.16	-71.24
CC1=NC=C(C(=O)[O-])C=C1C(=O)NC1CC[N@H+](CC2=CC=CC=C2)CC1(C)C	REAL300004471818	0	55	0.0	-67.21	413.88	10.53	-56.68
CC1=NC=C(C(=O)[O-])C=C1C(=O)NC1CC[N@@H+](CC2=CC=CC=C2)CC1(C)C	REAL300004471818	1	55	0.0	-59.87	412.53	10.82	-49.05
CC1(C)C[N@H+](CC2=CC=CC=C2)CCC1NC(=O)CN1C=CC(C(=O)[O-])=N1	REAL300004471819	0	53	0.0	-99.00	407.18	10.11	-88.89
CC1(C)C[N@@H+](CC2=CC=CC=C2)CCC1NC(=O)CN1C=CC(C(=O)[O-])=N1	REAL300004471819	1	53	0.0	-102.43	407.20	10.11	-92.32
CC1(C)C[N@H+](CC2=CC=CC=C2)CCC1NC(=O)CCCN1C=CC(C(=O)[O-])=N1	REAL300004471820	0	59	0.0	-98.91	450.74	11.49	-87.42
CC1(C)C[N@@H+](CC2=CC=CC=C2)CCC1NC(=O)CCCN1C=CC(C(=O)[O-])=N1	REAL300004471820	1	59	0.0	-92.88	452.12	11.19	-81.69
CC1(C)C[N@H+](CC2=CC=CC=C2)CCC1NC(=O)[C@H]1CC[C@H]1C(=O)[O-]	REAL300004471821	0	53	0.0	-87.60	387.80	12.02	-75.58
CC1(C)C[N@@H+](CC2=CC=CC=C2)CCC1NC(=O)[C@H]1CC[C@H]1C(=O)[O-]	REAL300004471821	1	53	0.0	-60.63	388.66	10.79	-49.84
CC1(C)C[N@H+](CC2=CC=CC=C2)CCC1NC(=O)[C@H]1CC[C@@H](CCC(=O)[O-])O1	REAL300004471822	0	60	0.0	-82.56	445.96	11.57	-70.99
CC1(C)C[N@@H+](CC2=CC=CC=C2)CCC1NC(=O)[C@H]1CC[C@@H](CCC(=O)[O-])O1	REAL300004471822	1	60	0.0	-82.63	445.99	11.57	-71.06
CC1(C)C[N@H+](CC2=CC=CC=C2)CCC1NC(=O)CC[C@@H]1C[C@H](C(=O)[O-])CO1	REAL300004471823	0	60	0.0	-74.55	444.57	10.47	-64.08
CC1(C)C[N@@H+](CC2=CC=CC=C2)CCC1NC(=O)CC[C@@H]1C[C@H](C(=O)[O-])CO1	REAL300004471823	1	60	0.0	-74.34	444.58	10.47	-63.87
CC1(C)C[N@H+](CC2=CC=CC=C2)CCC1NC(=O)[C@H]1CC[C@H]1C(=O)[O-]	REAL300004471824	0	53	0.0	-87.60	387.80	12.02	-75.58
CC1(C)C[N@@H+](CC2=CC=CC=C2)CCC1NC(=O)[C@H]1CC[C@H]1C(=O)[O-]	REAL300004471824	1	53	0.0	-60.63	388.66	10.79	-49.84
CC1(C)C[N@H+](CC2=CC=CC=C2)CCC1NC(=O)[C@H]1C[C@H]1C(=O)[O-]	REAL300004471825	0	50	0.0	-70.33	375.94	10.37	-59.96
CC1(C)C[N@@H+](CC2=CC=CC=C2)CCC1NC(=O)[C@H]1C[C@H]1C(=O)[O-]	REAL300004471825	1	50	0.0	-76.55	376.34	10.14	-66.41
CC1=C(C(=O)NC2CC[N@H+](CC3=CC=CC=C3)CC2(C)C)OC(C(=O)[O-])=C1	REAL300004471826	0	53	0.0	-61.17	405.36	11.03	-50.14
CC1=C(C(=O)NC2CC[N@@H+](CC3=CC=CC=C3)CC2(C)C)OC(C(=O)[O-])=C1	REAL300004471826	1	53	0.0	-69.19	406.63	10.73	-58.46
CC1(C)C[N@H+](CC2=CC=CC=C2)CCC1NC(=O)[C@@H]1C2C=CC(CC2)[C@@H]1C(=O)[O-]	REAL300004471827	0	61	0.0	-59.68	429.77	13.18	-46.50
CC1(C)C[N@@H+](CC2=CC=CC=C2)CCC1NC(=O)[C@@H]1C2C=CC(CC2)[C@@H]1C(=O)[O-]	REAL300004471827	1	61	0.0	-64.31	434.06	12.81	-51.50
CCC(C(=O)[O-])C(=O)NC1CC[N@H+](CC2=CC=CC=C2)CC1(C)C	REAL300004471828	0	52	0.0	-61.12	381.98	10.17	-50.95
CCC(C(=O)[O-])C(=O)NC1CC[N@@H+](CC2=CC=CC=C2)CC1(C)C	REAL300004471828	1	52	0.0	-64.93	387.17	10.09	-54.84
CC(C)C(C(=O)[O-])C(=O)NC1CC[N@H+](CC2=CC=CC=C2)CC1(C)C	REAL300004471829	0	55	0.0	-53.55	402.00	10.95	-42.60
CC(C)C(C(=O)[O-])C(=O)NC1CC[N@@H+](CC2=CC=CC=C2)CC1(C)C	REAL300004471829	1	55	0.0	-68.55	397.69	10.44	-58.11
CC1(C)C[N@H+](CC2=CC=CC=C2)CCC1NC(=O)[C@H]1CCCC[C@H]1C(=O)[O-]	REAL300004471830	0	59	0.0	-75.13	415.77	12.41	-62.72
CC1(C)C[N@@H+](CC2=CC=CC=C2)CCC1NC(=O)[C@H]1CCCC[C@H]1C(=O)[O-]	REAL300004471830	1	59	0.0	-76.29	415.81	12.41	-63.88
CC1(C)C[N@H+](CC2=CC=CC=C2)CCC1NC(=O)CN1CCCC(C(=O)[O-])C1	REAL300004471831	1	61	0.0	-75.31	440.97	10.02	-65.29
CC1(C)C[N@@H+](CC2=CC=CC=C2)CCC1NC(=O)CN1CCCC(C(=O)[O-])C1	REAL300004471831	1	61	0.0	-74.52	442.35	9.73	-64.79
CC1(C)C[N@H+](CC2=CC=CC=C2)CCC1NC(=O)[C@@H]1C[C@H]1C(=O)[O-]	REAL300004471832	0	50	0.0	-71.91	377.48	10.46	-61.45
CC1(C)C[N@@H+](CC2=CC=CC=C2)CCC1NC(=O)[C@@H]1C[C@H]1C(=O)[O-]	REAL300004471832	1	50	0.0	-73.32	378.80	10.17	-63.15
CC1(C)C[N@H+](CC2=CC=CC=C2)CCC1NC(=O)C1CC2(CC2C(=O)[O-])C1	REAL300004471833	0	57	0.0	-87.91	424.91	12.35	-75.56
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CC1(C)C[N@H+](CC2=CC=CC=C2)CCC1NC(=O)C1=CC=C(CCC(=O)[O-])C=C1	REAL300004471845	0	59	0.0	-75.91	445.96	13.24	-62.67
CC1(C)C[N@@H+](CC2=CC=CC=C2)CCC1NC(=O)C1=CC=C(CCC(=O)[O-])C=C1	REAL300004471845	1	59	0.0	-77.81	444.68	13.55	-64.26
CC1(C)C[N@H+](CC2=CC=CC=C2)CCC1NC(=O)CC1(CC(=O)[O-])CC1	REAL300004471846	0	56	0.0	-68.97	416.36	11.40	-57.57
CC1(C)C[N@@H+](CC2=CC=CC=C2)CCC1NC(=O)CC1(CC(=O)[O-])CC1	REAL300004471846	1	56	0.0	-69.24	416.10	11.39	-57.85
CC1(C)C[N@H+](CC2=CC=CC=C2)CCC1NC(=O)C1=CSC(C(=O)[O-])=N1	REAL300004471847	0	49	0.0	-66.02	392.06	8.81	-57.21
CC1(C)C[N@@H+](CC2=CC=CC=C2)CCC1NC(=O)C1=CSC(C(=O)[O-])=N1	REAL300004471847	1	49	0.0	-56.55	390.80	9.09	-47.46
COC(C(=O)[O-])C(=O)NC1CC[N@H+](CC2=CC=CC=C2)CC1(C)C	REAL300004471848	0	50	0.0	-55.24	376.50	9.68	-45.56
COC(C(=O)[O-])C(=O)NC1CC[N@@H+](CC2=CC=CC=C2)CC1(C)C	REAL300004471848	1	50	0.0	-66.84	378.42	9.35	-57.49
C[C@]1(C(=O)NC2CC[N@H+](CC3=CC=CC=C3)CC2(C)C)C[C@H]1C(=O)[O-]	REAL300004471849	0	53	0.0	-79.98	396.06	11.10	-68.88
C[C@]1(C(=O)NC2CC[N@@H+](CC3=CC=CC=C3)CC2(C)C)C[C@H]1C(=O)[O-]	REAL300004471849	1	53	0.0	-80.73	395.98	11.10	-69.63
CC1=C(C(=O)NC2CC[N@H+](CC3=CC=CC=C3)CC2(C)C)C=C(C(=O)[O-])S1	REAL300004471850	0	53	0.0	-69.56	411.75	11.50	-58.06
CC1=C(C(=O)NC2CC[N@@H+](CC3=CC=CC=C3)CC2(C)C)C=C(C(=O)[O-])S1	REAL300004471850	1	53	0.0	-62.51	410.34	11.80	-50.71
CC1(C)C[N@H+](CC2=CC=CC=C2)CCC1NC(=O)CCC1=CC=CN=C1C(=O)[O-]	REAL300004471851	0	58	0.0	-80.85	434.73	11.41	-69.44
CC1(C)C[N@@H+](CC2=CC=CC=C2)CCC1NC(=O)CCC1=CC=CN=C1C(=O)[O-]	REAL300004471851	1	58	0.0	-78.72	436.09	11.11	-67.61
CC(C(=O)[O-])C(=O)NC1CC[N@H+](CC2=CC=CC=C2)CC1(C)C	REAL300004471852	0	49	0.0	-79.27	362.23	10.62	-68.65
CC(C(=O)[O-])C(=O)NC1CC[N@@H+](CC2=CC=CC=C2)CC1(C)C	REAL300004471852	1	49	0.0	-75.95	363.48	10.32	-65.63
CC1(C)C[N@H+](CC2=CC=CC=C2)CCC1NC(=O)/C=C/C1=CC=C(C(=O)[O-])C=C1	REAL300004471853	0	57	0.0	-80.58	436.88	12.84	-67.74
CC1(C)C[N@@H+](CC2=CC=CC=C2)CCC1NC(=O)/C=C/C1=CC=C(C(=O)[O-])C=C1	REAL300004471853	1	57	0.0	-82.69	435.61	13.15	-69.54
CC1(C)C[N@H+](CC2=CC=CC=C2)CCC1NC(=O)C1=CC2=C(N1)C(C(=O)[O-])=CO2	REAL300004471854	0	54	0.0	-71.73	418.92	9.81	-61.92
CC1(C)C[N@@H+](CC2=CC=CC=C2)CCC1NC(=O)C1=CC2=C(N1)C(C(=O)[O-])=CO2	REAL300004471854	1	54	0.0	-65.94	417.66	10.11	-55.83
CC1=C(C(=O)[O-])C=CC=C1C(=O)NC1CC[N@H+](CC2=CC=CC=C2)CC1(C)C	REAL300004471855	0	56	0.0	-86.85	411.24	12.52	-74.33
CC1=C(C(=O)[O-])C=CC=C1C(=O)NC1CC[N@@H+](CC2=CC=CC=C2)CC1(C)C	REAL300004471855	1	56	0.0	-86.83	411.23	12.51	-74.32
CC1(C)C[N@H+](CC2=CC=CC=C2)CCC1NC(=O)C=CC1=CC=C(C(=O)[O-])N=C1	REAL300004471856	0	56	0.0	-83.32	431.35	11.37	-71.95
CC1(C)C[N@@H+](CC2=CC=CC=C2)CCC1NC(=O)C=CC1=CC=C(C(=O)[O-])N=C1	REAL300004471856	1	56	0.0	-83.34	431.43	11.36	-71.98
CC1(C)C[N@H+](CC2=CC=CC=C2)CCC1NC(=O)C1=CC(C(=O)[O-])=CS1	REAL300004471857	0	50	0.0	-83.78	394.30	10.97	-72.81
CC1(C)C[N@@H+](CC2=CC=CC=C2)CCC1NC(=O)C1=CC(C(=O)[O-])=CS1	REAL300004471857	1	50	0.0	-81.24	395.63	10.67	-70.57
CC1(C)C[N@H+](CC2=CC=CC=C2)CCC1NC(=O)[C@@H]1[C@H]2CC[C@H](O2)[C@@H]1C(=O)[O-]	REAL300004471858	0	58	0.0	-70.31	421.60	10.20	-60.11
CC1(C)C[N@@H+](CC2=CC=CC=C2)CCC1NC(=O)[C@@H]1[C@H]2CC[C@H](O2)[C@@H]1C(=O)[O-]	REAL300004471858	1	58	0.0	-69.80	422.66	9.98	-59.82
CC(C)[C@]1(C(=O)NC2CC[N@H+](CC3=CC=CC=C3)CC2(C)C)C[C@H]1C(=O)[O-]	REAL300004471859	0	59	0.0	-67.92	432.37	11.64	-56.28
CC(C)[C@]1(C(=O)NC2CC[N@@H+](CC3=CC=CC=C3)CC2(C)C)C[C@H]1C(=O)[O-]	REAL300004471859	1	59	0.0	-67.12	432.17	11.64	-55.48
CC1=CC(C(=O)[O-])=CC=C1CC(=O)NC1CC[N@H+](CC2=CC=CC=C2)CC1(C)C	REAL300004471860	0	59	0.0	-86.89	443.79	12.80	-74.09
CC1=CC(C(=O)[O-])=CC=C1CC(=O)NC1CC[N@@H+](CC2=CC=CC=C2)CC1(C)C	REAL300004471860	1	59	0.0	-93.53	442.47	13.08	-80.45
CC1(C)C[N@H+](CC2=CC=CC=C2)CCC1NC(=O)CC1=CC(C(=O)[O-])=CS1	REAL300004471861	0	53	0.0	-89.58	417.30	11.76	-77.82
CC1(C)C[N@@H+](CC2=CC=CC=C2)CCC1NC(=O)CC1=CC(C(=O)[O-])=CS1	REAL300004471861	1	53	0.0	-86.80	417.31	11.76	-75.04
CC1(C)C[N@H+](CC2=CC=CC=C2)CCC1NC(=O)CC1=CC=C(C(=O)[O-])C(F)=C1	REAL300004471862	0	56	0.0	-95.02	430.30	12.65	-82.37
CC1(C)C[N@@H+](CC2=CC=CC=C2)CCC1NC(=O)CC1=CC=C(C(=O)[O-])C(F)=C1	REAL300004471862	1	56	0.0	-95.67	430.34	12.64	-83.03
CC1(C)[C@H](C(=O)[O-])[C@@H]1C(=O)NC1CC[N@H+](CC2=CC=CC=C2)CC1(C)C	REAL300004471863	0	56	0.0	-69.06	409.10	11.20	-57.86
CC1(C)[C@H](C(=O)[O-])[C@@H]1C(=O)NC1CC[N@@H+](CC2=CC=CC=C2)CC1(C)C	REAL300004471863	1	56	0.0	-70.53	409.93	11.25	-59.28
CC1=CC=C(CNC(=O)C[N@@H+]2CCCC(C(=O)[O-])C2)C(N2C=C(Cl)C=N2)=N1	REAL300004471933	0	49	0.0	-48.97	398.39	9.90	-39.07
CC1=CC=C(CNC(=O)C[N@H+]2CCCC(C(=O)[O-])C2)C(N2C=C(Cl)C=N2)=N1	REAL300004471933	1	49	0.0	-49.98	404.61	9.92	-40.06
CC(C)(C)CC(C)(C)[NH+]1CCN(C(=O)C2=CC=C(C(=O)[O-])C=C2)CC1	REAL300004471972	0	55	0.0	-67.70	367.46	10.42	-57.28
CC(C)(C)CC(C)(C)[NH+]1CCN(C(=O)C2=CC=CC(OCC(=O)[O-])=C2)CC1	REAL300004471973	0	59	0.0	-55.71	399.86	10.56	-45.15
CC(C)(C)CC(C)(C)[NH+]1CCN(C(=O)C2=CC=CC(C(=O)[O-])=C2)CC1	REAL300004471974	0	55	0.0	-73.54	375.47	10.52	-63.02
CC(C)(C)CC(C)(C)[NH+]1CCN(C(=O)C2=CC=C(C(=O)[O-])S2)CC1	REAL300004471975	0	52	0.0	-62.08	362.48	9.61	-52.47
CC(C)(C)CC(C)(C)[NH+]1CCN(C(=O)C2=CC=CC(C(=O)[O-])=N2)CC1	REAL300004471976	0	54	0.0	-48.21	367.27	9.38	-38.83
CC(C)(C)CC(C)(C)[NH+]1CCN(C(=O)CCC2=CC=C(C(=O)[O-])C=C2)CC1	REAL300004471977	0	61	0.0	-75.33	418.06	12.18	-63.15
CC(C)(C)CC(C)(C)[NH+]1CCN(C(=O)C2=CC=NC(C(=O)[O-])=C2)CC1	REAL300004471978	0	54	0.0	-65.65	371.98	8.98	-56.67
CC(C)(C)CC(C)(C)[NH+]1CCN(C(=O)C=CC2=CC=C(C(=O)[O-])C=C2)CC1	REAL300004471979	0	59	0.0	-73.90	402.81	12.00	-61.90
CC(C)(C)CC(C)(C)[NH+]1CCN(C(=O)C2=CC(C(=O)[O-])=CC([N+](=O)[O-])=C2)CC1	REAL300004471980	0	57	0.0	-67.66	404.25	11.32	-56.34
CC(C)(C)CC(C)(C)[NH+]1CCN(C(=O)C2=CC(C(=O)[O-])=CC([N+](=O)[O-])=C2)CC1	REAL300004471981	0	57	0.0	-67.66	404.25	11.32	-56.34
CC(C)(C)CC(C)(C)[NH+]1CCN(C(=O)C2=CC=C(C(=O)[O-])O2)CC1	REAL300004471982	0	52	0.0	-52.02	353.04	9.06	-42.96
CC(C)(C)CC(C)(C)[NH+]1CCN(C(=O)CCC2=CC=CC=C2C(=O)[O-])CC1	REAL300004471983	0	61	0.0	-59.22	407.50	12.05	-47.17
CC(C)(C)CC(C)(C)[NH+]1CCN(C(=O)CC2=CC=CC(C(=O)[O-])=C2)CC1	REAL300004471984	0	58	0.0	-80.79	394.07	11.47	-69.32
CC(C)(C)CC(C)(C)[NH+]1CCN(C(=O)C2(C(=O)[O-])CC2)CC1	REAL300004471985	0	52	0.0	-56.90	345.29	9.07	-47.83
CC(C)(C)CC(C)(C)[NH+]1CCN(C(=O)C2(C(=O)[O-])CC2)CC1	REAL300004471986	0	52	0.0	-56.90	345.29	9.07	-47.83
CC(C)(C)CC(C)(C)[NH+]1CCN(C(=O)C2CCCC(C(=O)[O-])C2)CC1	REAL300004471987	0	61	0.0	-77.35	392.00	10.69	-66.66
CC(C)(C)CC(C)(C)[NH+]1CCN(C(=O)C2=CC=C(C(=O)[O-])N=C2)CC1	REAL300004471988	0	54	0.0	-76.58	366.85	8.41	-68.17
CC(C)(C)CC(C)(C)[NH+]1CCN(C(=O)C2=CC=C(C(=O)[O-])C=N2)CC1	REAL300004471989	0	54	0.0	-54.56	365.34	9.55	-45.01
CC(C)(C)CC(C)(C)[NH+]1CCN(C(=O)CC(C)(C)CC(=O)[O-])CC1	REAL300004471990	0	60	0.0	-68.22	378.26	10.16	-58.06
CC(C)(C)CC(C)(C)[NH+]1CCN(C(=O)C2=CC=C(C(=O)[O-])C=C2F)CC1	REAL300004471991	0	55	0.0	-67.38	373.51	10.48	-56.90
CC(C)(C)CC(C)(C)[NH+]1CCN(C(=O)C2=CN=C(C(=O)[O-])C=N2)CC1	REAL300004471992	0	53	0.0	-59.00	362.01	7.73	-51.27
CC(C)(C)CC(C)(C)[NH+]1CCN(C(=O)[C@H]2CC[C@H](C(=O)[O-])CC2)CC1	REAL300004471993	0	61	0.0	-73.07	399.99	10.43	-62.64
CC(C)(C)CC(C)(C)[NH+]1CCN(C(=O)C2CCC(C(=O)[O-])CC2)CC1	REAL300004471994	0	61	0.0	-68.19	394.98	10.85	-57.34
CC(C)(C)CC(C)(C)[NH+]1CCN(C(=O)CC2=CC=C(C(=O)[O-])C=C2)CC1	REAL300004471995	0	58	0.0	-82.83	394.06	11.48	-71.35
CC(C)(C)CC(C)(C)[NH+]1CCN(C(=O)CN2C=C(C(=O)[O-])N=N2)CC1	REAL300004471996	0	54	0.0	-83.97	371.20	7.41	-76.56
CC1=NC(C(=O)N2CC[NH+](C(C)(C)CC(C)(C)C)CC2)=CC=C1C(=O)[O-]	REAL300004471997	0	57	0.0	-57.28	385.67	10.14	-47.14
CC(C)(C)CC(C)(C)[NH+]1CCN(C(=O)C2=CC=C(C(=O)[O-])C=C2)CC1	REAL300004471998	0	55	0.0	-67.70	367.46	10.42	-57.28
CC(C)(C)CC(C)(C)[NH+]1CCN(C(=O)[C@H]2CC[C@@H](C(=O)[O-])C2)CC1	REAL300004471999	0	58	0.0	-76.43	375.50	10.15	-66.28
CC(C)(C)CC(C)(C)[NH+]1CCN(C(=O)C2=CC=CC(CC(=O)[O-])=C2)CC1	REAL300004472000	0	58	0.0	-51.38	391.67	11.11	-40.27
CC(C)(C)CC(C)(C)[NH+]1CCN(C(=O)C2=C(CC(=O)[O-])OC=C2)CC1	REAL300004472001	0	55	0.0	-68.28	370.78	9.54	-58.74
CC1=COC(CC(=O)[O-])=C1C(=O)N1CC[NH+](C(C)(C)CC(C)(C)C)CC1	REAL300004472002	0	58	0.0	-41.25	389.86	9.97	-31.28
CC(C)(C)CC(C)(C)[NH+]1CCN(C(=O)C2=CC(C(=O)[O-])=CC=N2)CC1	REAL300004472003	0	54	0.0	-65.13	366.30	9.61	-55.52
CC(C)(C)CC(C)(C)[NH+]1CCN(C(=O)C23CC(C(=O)[O-])(C2)C3)CC1	REAL300004472004	0	56	0.0	-71.25	373.35	9.75	-61.50
CC(C)(C)CC(C)(C)[NH+]1CCN(C(=O)C2(C(=O)[O-])CCC2)CC1	REAL300004472005	0	55	0.0	-51.76	353.02	9.35	-42.41
CC(C)(C)CC(C)(C)[NH+]1CCN(C(=O)C(C)(C)C(=O)[O-])CC1	REAL300004472006	0	54	0.0	-43.94	345.87	8.64	-35.30
CC(C)(C)CC(C)(C)[NH+]1CCN(C(=O)CC2CCC(C(=O)[O-])CC2)CC1	REAL300004472007	0	64	0.0	-64.64	405.56	11.40	-53.24
CC(C)(C)CC(C)(C)[NH+]1CCN(C(=O)C23CCC(C(=O)[O-])(CC2)C3)CC1	REAL300004472008	0	62	0.0	-78.10	398.14	10.94	-67.16
CC(C)(C)CC(C)(C)[NH+]1CCN(C(=O)C23CCC(C(=O)[O-])(CC2)CC3)CC1	REAL300004472009	0	65	0.0	-70.90	406.25	11.15	-59.75
CC(C)(C)CC(C)(C)[NH+]1CCN(C(=O)CC(C)(C)CC(=O)[O-])CC1	REAL300004472010	0	60	0.0	-68.22	378.26	10.16	-58.06
CC(C)(C)CC(C)(C)[NH+]1CCN(C(=O)CCCC(=O)[O-])CC1	REAL300004472011	0	54	0.0	-71.21	355.91	9.34	-61.87
CC(CC(=O)[O-])CC(=O)N1CC[NH+](C(C)(C)CC(C)(C)C)CC1	REAL300004472012	0	57	0.0	-69.95	368.80	9.86	-60.09
CC(C)(C)CC(C)(C)[NH+]1CCN(C(=O)C2=CC=NC3=C(C(=O)[O-])C=NN32)CC1	REAL300004472013	0	57	0.0	-80.28	397.88	9.39	-70.89
CC(C)(C)CC(C)(C)[NH+]1CCN(C(=O)C2=C(CC(=O)[O-])C3=CC=CC=C3N2)CC1	REAL300004472014	0	62	0.0	-69.95	420.60	11.76	-58.19
CC(C)(C)CC(C)(C)[NH+]1CCN(C(=O)C2=NOC(C(=O)[O-])=C2)CC1	REAL300004472015	0	51	0.0	-55.40	349.86	8.69	-46.71
CC(C)(C)CC(C)(C)[NH+]1CCN(C(=O)C2(C(=O)[O-])CCCC2)CC1	REAL300004472016	0	58	0.0	-50.95	365.84	9.79	-41.16
CC1=C(C(=O)N2CC[NH+](C(C)(C)CC(C)(C)C)CC2)C=C(C(=O)[O-])O1	REAL300004472017	0	55	0.0	-57.35	371.94	9.77	-47.58
CC1=C(C(=O)[O-])OC(C(=O)N2CC[NH+](C(C)(C)CC(C)(C)C)CC2)=C1	REAL300004472018	0	55	0.0	-51.89	370.93	9.64	-42.25
CC(C)(C)CC(C)(C)[NH+]1CCN(C(=O)CN2C=C(C(=O)[O-])C=N2)CC1	REAL300004472019	0	55	0.0	-79.30	375.82	8.82	-70.48
CC(C)(C)CC(C)(C)[NH+]1CCN(C(=O)C2=CC=C(C=CC(=O)[O-])O2)CC1	REAL300004472020	0	56	0.0	-56.75	386.14	10.27	-46.48
CC(C)(C)CC(C)(C)[NH+]1CCN(C(=O)C2(C(=O)[O-])CC3(CCC3)C2)CC1	REAL300004472021	0	62	0.0	-46.30	397.19	10.95	-35.35
CC(C)(C)CC(C)(C)[NH+]1CCN(C(=O)C2=CC=C(OCC(=O)[O-])C=C2)CC1	REAL300004472022	0	59	0.0	-68.83	398.47	10.71	-58.12
CC(C)(C)CC(C)(C)[NH+]1CCN(C(=O)CCSCC(=O)[O-])CC1	REAL300004472023	0	55	0.0	-66.44	378.94	9.92	-56.52
CC(C)(C)CC(C)(C)[NH+]1CCN(C(=O)C2=CC=C(C(=O)[O-])C=N2)CC1	REAL300004472024	0	54	0.0	-54.56	365.34	9.55	-45.01
CC(C)(C)CC(C)(C)[NH+]1CCN(C(=O)COCC(=O)[O-])CC1	REAL300004472025	0	52	0.0	-73.27	348.33	8.68	-64.59
CN1N=C(C(=O)[O-])C=C1C(=O)N1CC[NH+](C(C)(C)CC(C)(C)C)CC1	REAL300004472026	0	55	0.0	-64.29	369.69	8.20	-56.09
C[C@@H]1C[C@H](C(=O)N2CC[NH+](C(C)(C)CC(C)(C)C)CC2)O[C@H]1C(=O)[O-]	REAL300004472027	0	59	0.0	-79.40	393.75	9.72	-69.68
CC(C)(C)CC(C)(C)[NH+]1CCN(C(=O)C(C)(C)CCC(=O)[O-])CC1	REAL300004472028	0	60	0.0	-74.10	381.02	9.87	-64.23
CC(C)(C)CC(C)(C)[NH+]1CCN(C(=O)C2=CC=C(CC(=O)[O-])C=C2)CC1	REAL300004472029	0	58	0.0	-63.50	389.62	11.17	-52.33
CC(C)(C)CC(C)(C)[NH+]1CCN(C(=O)C2=CC=C(C=CC(=O)[O-])C=C2)CC1	REAL300004472030	0	59	0.0	-72.23	402.89	11.81	-60.42
CC(C)(C)CC(C)(C)[NH+]1CCN(C(=O)C=CC2=CC(C(=O)[O-])=CO2)CC1	REAL300004472031	0	56	0.0	-71.93	390.49	10.13	-61.80
CC(C)(C)CC(C)(C)[NH+]1CCN(C(=O)C2=CC=CC=C2CCC(=O)[O-])CC1	REAL300004472032	0	61	0.0	-65.18	408.54	11.86	-53.32
CC(C)(C)CC(C)(C)[NH+]1CCN(C(=O)COCC2=C(C(=O)[O-])N=CO2)CC1	REAL300004472033	0	58	0.0	-76.76	402.17	6.57	-70.19
CC(C)(C)CC(C)(C)[NH+]1CCN(C(=O)C=CC2=CC=C(C(=O)[O-])O2)CC1	REAL300004472034	0	56	0.0	-62.44	389.28	10.62	-51.82
CC(C)(C)CC(C)(C)[NH+]1CCN(C(=O)[C@H]2CC[C@@H](C(=O)[O-])C2)CC1	REAL300004472035	0	58	0.0	-76.43	375.50	10.15	-66.28
CC1=CC=C(C(=O)N2CC[NH+](C(C)(C)CC(C)(C)C)CC2)C=C1C(=O)[O-]	REAL300004472036	0	58	0.0	-75.08	385.35	11.00	-64.08
CC(C)(C)CC(C)(C)[NH+]1CCN(C(=O)C2=CN=CC(C(=O)[O-])=C2)CC1	REAL300004472037	0	54	0.0	-52.07	369.75	8.92	-43.15
CC1=NC=C(C(=O)[O-])C=C1C(=O)N1CC[NH+](C(C)(C)CC(C)(C)C)CC1	REAL300004472038	0	57	0.0	-57.93	382.68	9.21	-48.72
CC(C)(C)CC(C)(C)[NH+]1CCN(C(=O)CN2C=CC(C(=O)[O-])=N2)CC1	REAL300004472039	0	55	0.0	-91.83	375.47	8.92	-82.91
CC(C)(C)CC(C)(C)[NH+]1CCN(C(=O)CCCN2C=CC(C(=O)[O-])=N2)CC1	REAL300004472040	0	61	0.0	-91.31	421.68	10.23	-81.08
CC(C)(C)CC(C)(C)[NH+]1CCN(C(=O)[C@H]2CC[C@H]2C(=O)[O-])CC1	REAL300004472041	0	55	0.0	-78.81	361.77	10.41	-68.40
CC(C)(C)CC(C)(C)[NH+]1CCN(C(=O)[C@H]2CC[C@@H](CCC(=O)[O-])O2)CC1	REAL300004472042	0	62	0.0	-84.74	417.03	10.18	-74.56
CC(C)(C)CC(C)(C)[NH+]1CCN(C(=O)CC[C@@H]2C[C@H](C(=O)[O-])CO2)CC1	REAL300004472043	0	62	0.0	-73.77	417.57	9.22	-64.55
CC(C)(C)CC(C)(C)[NH+]1CCN(C(=O)[C@H]2CC[C@H]2C(=O)[O-])CC1	REAL300004472044	0	55	0.0	-78.81	361.77	10.41	-68.40
CC(C)(C)CC(C)(C)[NH+]1CCN(C(=O)[C@H]2C[C@H]2C(=O)[O-])CC1	REAL300004472045	0	52	0.0	-56.07	347.91	8.93	-47.14
CC1=C(C(=O)N2CC[NH+](C(C)(C)CC(C)(C)C)CC2)OC(C(=O)[O-])=C1	REAL300004472046	0	55	0.0	-52.89	373.29	9.88	-43.01
CC(C)(C)CC(C)(C)[NH+]1CCN(C(=O)[C@@H]2C3C=CC(CC3)[C@@H]2C(=O)[O-])CC1	REAL300004472047	0	63	0.0	-65.78	391.56	12.08	-53.70
CCC(C(=O)[O-])C(=O)N1CC[NH+](C(C)(C)CC(C)(C)C)CC1	REAL300004472048	0	54	0.0	-40.40	341.84	8.86	-31.54
CC(C)C(C(=O)[O-])C(=O)N1CC[NH+](C(C)(C)CC(C)(C)C)CC1	REAL300004472049	0	57	0.0	-40.12	357.67	9.44	-30.68
CC(C)(C)CC(C)(C)[NH+]1CCN(C(=O)[C@H]2CCCC[C@H]2C(=O)[O-])CC1	REAL300004472050	0	61	0.0	-62.35	388.91	10.84	-51.51
CC(C)(C)CC(C)(C)[NH+]1CCN(C(=O)CN2CCCC(C(=O)[O-])C2)CC1	REAL300004472051	1	63	0.0	-66.04	408.58	8.80	-57.24
CC(C)(C)CC(C)(C)[NH+]1CCN(C(=O)[C@@H]2C[C@H]2C(=O)[O-])CC1	REAL300004472052	0	52	0.0	-69.01	351.25	8.89	-60.12
CC(C)(C)CC(C)(C)[NH+]1CCN(C(=O)C2(C(=O)[O-])CC2C2=CC=CC=C2)CC1	REAL300004472053	0	62	0.0	-50.48	412.21	12.38	-38.10
CC(C)(C)CC(C)(C)[NH+]1CCN(C(=O)C2=C(CC(=O)[O-])C3=CC=CC=C3N2)CC1	REAL300004472054	0	62	0.0	-69.95	420.60	11.76	-58.19
CC(C)(C)CC(C)(C)[NH+]1CCN(C(=O)CN2C=C(C(=O)[O-])C3=CC=CC=C32)CC1	REAL300004472055	0	62	0.0	-92.30	428.60	12.83	-79.47
CC(C)(C)CC(C)(C)[NH+]1CCN(C(=O)C2CC3(CC3C(=O)[O-])C2)CC1	REAL300004472056	0	59	0.0	-78.52	393.36	11.10	-67.42
CC(C)(C)CC(C)(C)[NH+]1CCN(C(=O)[C@H]2C[C@@H](C(=O)[O-])C2)CC1	REAL300004472057	0	55	0.0	-75.29	367.46	9.33	-65.96
CC(C)[C@@]1(C(=O)[O-])C[C@@H]1C(=O)N1CC[NH+](C(C)(C)CC(C)(C)C)CC1	REAL300004472058	0	61	0.0	-81.32	403.73	11.48	-69.84
CC1=CC=C(C(=O)[O-])C=C1C(=O)N1CC[NH+](C(C)(C)CC(C)(C)C)CC1	REAL300004472059	0	58	0.0	-58.79	388.03	11.13	-47.66
CC(C)(C)CC(C)(C)[NH+]1CCN(C(=O)C2CC(C)(C(=O)[O-])C2)CC1	REAL300004472060	0	58	0.0	-56.95	378.45	10.19	-46.76
CC(C)(C)CC(C)(C)[NH+]1CCN(C(=O)C2=C(C(=O)[O-])SC=C2)CC1	REAL300004472061	0	52	0.0	-67.14	356.83	10.49	-56.65
CC(C)(C)CC(C)(C)[NH+]1CCN(C(=O)C2=CC(C(=O)[O-])=NN2)CC1	REAL300004472062	0	52	0.0	-72.94	352.44	7.33	-65.61
CC1=C(C(=O)[O-])C=NC=C1C(=O)N1CC[NH+](C(C)(C)CC(C)(C)C)CC1	REAL300004472063	0	57	0.0	-64.62	377.70	9.08	-55.54
CCCC(C(=O)[O-])C(=O)N1CC[NH+](C(C)(C)CC(C)(C)C)CC1	REAL300004472064	0	57	0.0	-40.37	363.34	9.63	-30.74
CC1=CC(C(=O)[O-])=CC=C1C(=O)N1CC[NH+](C(C)(C)CC(C)(C)C)CC1	REAL300004472065	0	58	0.0	-67.58	387.40	11.03	-56.55
CC(C)(C)CC(C)(C)[NH+]1CCN(C(=O)C2=CC=C(C(=O)[O-])C=C2Cl)CC1	REAL300004472066	0	55	0.0	-59.09	376.72	11.44	-47.65
CC(C)(C)CC(C)(C)[NH+]1CCN(C(=O)C2CC3(CC(C(=O)[O-])C3)C2)CC1	REAL300004472067	0	62	0.0	-77.37	415.24	11.18	-66.19
COC1=CC(C(=O)[O-])=NC(C(=O)N2CC[NH+](C(C)(C)CC(C)(C)C)CC2)=C1	REAL300004472068	0	58	0.0	-46.25	397.06	8.93	-37.32
CN1C(C(=O)[O-])=CC=C1C(=O)N1CC[NH+](C(C)(C)CC(C)(C)C)CC1	REAL300004472069	0	56	0.0	-67.35	370.71	9.75	-57.60
CC(C)(C)CC(C)(C)[NH+]1CCN(C(=O)C2(C(=O)[O-])CC=CC2)CC1	REAL300004472070	0	56	0.0	-50.55	357.79	9.74	-40.81
CC(C)(C)CC(C)(C)[NH+]1CCN(C(=O)C2=CC=C(CCC(=O)[O-])C=C2)CC1	REAL300004472071	0	61	0.0	-68.29	411.02	11.98	-56.31
CC1=NNC(C(=O)N2CC[NH+](C(C)(C)CC(C)(C)C)CC2)=C1C(=O)[O-]	REAL300004472072	0	55	0.0	-68.61	365.16	8.71	-59.90
CC1=C(C(=O)[O-])C(C(=O)N2CC[NH+](C(C)(C)CC(C)(C)C)CC2)=NN1	REAL300004472072	1	55	0.0	-69.70	366.07	9.07	-60.63
CC(C)(C)CC(C)(C)[NH+]1CCN(C(=O)CC2(CC(=O)[O-])CC2)CC1	REAL300004472073	0	58	0.0	-56.41	381.60	10.57	-45.84
CC(C)(C)CC(C)(C)[NH+]1CCN(C(=O)C2CC3(C2)C(C(=O)[O-])C3(F)F)CC1	REAL300004472074	0	59	0.0	-59.00	401.65	11.19	-47.81
CC(C)(C)CC(C)(C)[NH+]1CCN(C(=O)C2=CSC(C(=O)[O-])=N2)CC1	REAL300004472075	0	51	0.0	-44.35	357.27	8.43	-35.92
COC(C(=O)[O-])C(=O)N1CC[NH+](C(C)(C)CC(C)(C)C)CC1	REAL300004472076	0	52	0.0	-51.61	339.25	8.06	-43.55
CC(C)(C)CC(C)(C)[NH+]1CCN(C(=O)[C@@]2(C)C[C@H]2C(=O)[O-])CC1	REAL300004472077	0	55	0.0	-46.21	360.46	9.24	-36.97
CC1=C(C(=O)N2CC[NH+](C(C)(C)CC(C)(C)C)CC2)C=C(C(=O)[O-])S1	REAL300004472078	0	55	0.0	-53.17	377.26	10.28	-42.89
CC1=C(C(=O)[O-])C=CC(F)=C1C(=O)N1CC[NH+](C(C)(C)CC(C)(C)C)CC1	REAL300004472079	0	58	0.0	-58.37	397.59	11.08	-47.29
CC(C)(C)CC(C)(C)[NH+]1CCN(C(=O)CCC2=CC=CN=C2C(=O)[O-])CC1	REAL300004472080	0	60	0.0	-62.95	403.14	10.30	-52.65
CC(C)(C)CC(C)(C)[NH+]1CCN(C(=O)C23CC(C(=O)[O-])(C2)CO3)CC1	REAL300004472081	0	57	0.0	-61.89	378.49	8.59	-53.30
CC(C)(C)CC(C)(C)[NH+]1CCN(C(=O)/C=C/C2=CC=C(C(=O)[O-])C=C2)CC1	REAL300004472082	0	59	0.0	-74.18	404.22	12.04	-62.14
CC1CC1(C(=O)[O-])C(=O)N1CC[NH+](C(C)(C)CC(C)(C)C)CC1	REAL300004472083	0	55	0.0	-48.72	362.67	9.50	-39.22
CC(C)(C)CC(C)(C)[NH+]1CCN(C(=O)C2(C(=O)[O-])CC3(CCC3)C2)CC1	REAL300004472084	0	62	0.0	-46.30	397.19	10.95	-35.35
CN1N=CC(C(=O)[O-])=C1C(=O)N1CC[NH+](C(C)(C)CC(C)(C)C)CC1	REAL300004472085	0	55	0.0	-68.14	375.39	8.13	-60.01
CC(C)(C)CC(C)(C)[NH+]1CCN(C(=O)C2=CC3=C(N2)C(C(=O)[O-])=CS3)CC1	REAL300004472086	0	56	0.0	-57.02	393.26	10.05	-46.97
CC(C)(C)CC(C)(C)[NH+]1CCN(C(=O)C2=CC3=C(C=C(C(=O)[O-])S3)N2)CC1	REAL300004472087	0	56	0.0	-69.98	393.55	10.21	-59.77
CC(C)(C)CC(C)(C)[NH+]1CCN(C(=O)C2=CC3=C(N2)C(C(=O)[O-])=CO3)CC1	REAL300004472088	0	56	0.0	-58.95	384.47	9.21	-49.74
CC1=C(C(=O)[O-])C=CC=C1C(=O)N1CC[NH+](C(C)(C)CC(C)(C)C)CC1	REAL300004472089	0	58	0.0	-70.32	382.30	10.93	-59.39
CC(C)(C)CC(C)(C)[NH+]1CCN(C(=O)C=CC2=CC=C(C(=O)[O-])N=C2)CC1	REAL300004472090	0	58	0.0	-75.03	398.29	10.12	-64.91
C=C1CCC1(C(=O)[O-])C(=O)N1CC[NH+](C(C)(C)CC(C)(C)C)CC1	REAL300004472091	0	56	0.0	-51.94	365.59	9.80	-42.14
CC(C)(C)CC(C)(C)[NH+]1CCN(C(=O)C2=CC(C(=O)[O-])=CS2)CC1	REAL300004472092	0	52	0.0	-76.75	360.99	9.51	-67.24
CC(C)(C)CC(C)(C)[NH+]1CCN(C(=O)[C@@H]2[C@H]3CC[C@H](O3)[C@@H]2C(=O)[O-])CC1	REAL300004472093	0	60	0.0	-67.50	393.80	8.60	-58.90
CC(C)(C)CC(C)(C)[NH+]1CCN(C(=O)C2=CC=CC3=C(C(=O)[O-])C=CC=C23)CC1	REAL300004472094	0	61	0.0	-72.32	408.33	12.47	-59.85
CC(C)[C@]1(C(=O)N2CC[NH+](C(C)(C)CC(C)(C)C)CC2)C[C@H]1C(=O)[O-]	REAL300004472095	0	61	0.0	-57.33	399.20	10.07	-47.26
CC1=CC(C(=O)[O-])=CC=C1CC(=O)N1CC[NH+](C(C)(C)CC(C)(C)C)CC1	REAL300004472096	0	61	0.0	-84.83	410.78	11.95	-72.88
CC(C)(C)CC(C)(C)[NH+]1CCN(C(=O)CC2=CC(C(=O)[O-])=CS2)CC1	REAL300004472097	0	55	0.0	-77.51	385.59	10.60	-66.91
CC(C)(C)CC(C)(C)[NH+]1CCN(C(=O)CC2=CC=C(C(=O)[O-])C(F)=C2)CC1	REAL300004472098	0	58	0.0	-86.33	398.32	11.44	-74.89
CC(C)(C)CC(C)(C)[NH+]1CCN(C(=O)[C@H]2[C@@H](C(=O)[O-])C2(C)C)CC1	REAL300004472099	0	58	0.0	-67.59	380.49	9.87	-57.72
CC(C)(C)CC(C)(C)[NH+]1CCN(C(=O)C23CCC(C(=O)[O-])(CC2)CC3)CC1	REAL300004472100	0	65	0.0	-70.90	406.25	11.15	-59.75
O=C([O-])C1CCC[N@H+](CC(=O)N2CCCC2CN2C=NC3=CC=CC=C32)C1	REAL300004472168	0	53	0.0	-55.74	405.86	11.91	-43.83
O=C([O-])C1CCC[N@@H+](CC(=O)N2CCCC2CN2C=NC3=CC=CC=C32)C1	REAL300004472168	1	53	0.0	-57.28	400.83	12.00	-45.28
O=C([O-])C1CCC[N@H+](CC(=O)N2CCC(CN3C=NC=N3)CC2)C1	REAL300004472282	0	49	0.0	-53.39	372.02	10.68	-42.71
O=C([O-])C1CCC[N@@H+](CC(=O)N2CCC(CN3C=NC=N3)CC2)C1	REAL300004472282	1	49	0.0	-52.08	371.65	10.65	-41.43
O=C([O-])C1=CC=C(C(=O)NCC[NH+]2CCN(C3=CC=CC(Cl)=C3)CC2)C=C1	REAL300004472330	1	49	0.0	-83.89	400.16	8.78	-75.11
O=C([O-])C1=CC=CC(C(=O)NCC[NH+]2CCN(C3=CC=CC(Cl)=C3)CC2)=C1	REAL300004472331	1	49	0.0	-92.86	400.16	8.76	-84.10
O=C([O-])C1(C(=O)NCC[NH+]2CCN(C3=CC=CC(Cl)=C3)CC2)CC1	REAL300004472336	1	46	0.0	-56.62	371.32	7.41	-49.21
O=C([O-])C1(C(=O)NCC[NH+]2CCN(C3=CC=CC(Cl)=C3)CC2)CC1	REAL300004472337	1	46	0.0	-56.62	371.32	7.41	-49.21
O=C([O-])C1CCCC(C(=O)NCC[NH+]2CCN(C3=CC=CC(Cl)=C3)CC2)C1	REAL300004472338	1	55	0.0	-89.27	426.28	9.01	-80.26
CC(C)(CC(=O)[O-])CC(=O)NCC[NH+]1CCN(C2=CC=CC(Cl)=C2)CC1	REAL300004472341	1	54	0.0	-80.41	409.32	8.19	-72.22
O=C([O-])[C@H]1CC[C@H](C(=O)NCC[NH+]2CCN(C3=CC=CC(Cl)=C3)CC2)CC1	REAL300004472343	1	55	0.0	-81.58	424.97	8.98	-72.60
O=C([O-])C1CCC(C(=O)NCC[NH+]2CCN(C3=CC=CC(Cl)=C3)CC2)CC1	REAL300004472344	1	55	0.0	-82.73	419.76	8.86	-73.87
O=C([O-])C1=CN(CC(=O)NCC[NH+]2CCN(C3=CC=CC(Cl)=C3)CC2)N=N1	REAL300004472345	1	48	0.0	-94.82	401.98	5.42	-89.40
O=C([O-])C1=CC=C(C(=O)NCC[NH+]2CCN(C3=CC=CC(Cl)=C3)CC2)C=C1	REAL300004472346	1	49	0.0	-83.89	400.16	8.78	-75.11
O=C([O-])[C@@H]1CC[C@H](C(=O)NCC[NH+]2CCN(C3=CC=CC(Cl)=C3)CC2)C1	REAL300004472347	1	52	0.0	-86.72	408.64	8.31	-78.41
O=C([O-])C12CC(C(=O)NCC[NH+]3CCN(C4=CC=CC(Cl)=C4)CC3)(C1)C2	REAL300004472350	1	50	0.0	-80.79	403.41	8.34	-72.45
O=C([O-])C1(C(=O)NCC[NH+]2CCN(C3=CC=CC(Cl)=C3)CC2)CCC1	REAL300004472351	1	49	0.0	-58.32	386.96	7.76	-50.56
CC(C)(C(=O)[O-])C(=O)NCC[NH+]1CCN(C2=CC=CC(Cl)=C2)CC1	REAL300004472352	1	48	0.0	-82.95	380.04	7.98	-74.97
CC(C)(CC(=O)[O-])CC(=O)NCC[NH+]1CCN(C2=CC=CC(Cl)=C2)CC1	REAL300004472353	1	54	0.0	-80.41	409.32	8.19	-72.22
O=C([O-])CCCC(=O)NCC[NH+]1CCN(C2=CC=CC(Cl)=C2)CC1	REAL300004472354	1	48	0.0	-83.01	386.96	7.37	-75.64
CC(CC(=O)[O-])CC(=O)NCC[NH+]1CCN(C2=CC=CC(Cl)=C2)CC1	REAL300004472355	1	51	0.0	-82.16	399.57	7.81	-74.35
O=C([O-])C1(C(=O)NCC[NH+]2CCN(C3=CC=CC(Cl)=C3)CC2)CCCC1	REAL300004472357	1	52	0.0	-61.84	401.97	8.38	-53.46
O=C([O-])C1=CN(CC(=O)NCC[NH+]2CCN(C3=CC=CC(Cl)=C3)CC2)N=C1	REAL300004472360	1	49	0.0	-90.74	406.91	6.91	-83.83
O=C([O-])CSCCC(=O)NCC[NH+]1CCN(C2=CC=CC(Cl)=C2)CC1	REAL300004472361	1	49	0.0	-79.64	409.99	7.96	-71.68
O=C([O-])COCC(=O)NCC[NH+]1CCN(C2=CC=CC(Cl)=C2)CC1	REAL300004472363	1	46	0.0	-85.04	379.09	6.62	-78.42
C[C@@H]1C[C@H](C(=O)NCC[NH+]2CCN(C3=CC=CC(Cl)=C3)CC2)O[C@H]1C(=O)[O-]	REAL300004472365	1	53	0.0	-86.28	422.49	8.28	-78.00
CC(C)(CCC(=O)[O-])C(=O)NCC[NH+]1CCN(C2=CC=CC(Cl)=C2)CC1	REAL300004472366	1	54	0.0	-85.65	418.12	8.32	-77.33
O=C([O-])[C@@H]1CC[C@H](C(=O)NCC[NH+]2CCN(C3=CC=CC(Cl)=C3)CC2)C1	REAL300004472367	1	52	0.0	-86.72	408.64	8.31	-78.41
O=C([O-])C1=NN(CC(=O)NCC[NH+]2CCN(C3=CC=CC(Cl)=C3)CC2)C=C1	REAL300004472369	1	49	0.0	-99.97	406.24	6.93	-93.04
O=C([O-])[C@@H]1CC[C@@H]1C(=O)NCC[NH+]1CCN(C2=CC=CC(Cl)=C2)CC1	REAL300004472370	1	49	0.0	-84.27	386.99	8.88	-75.39
O=C([O-])[C@@H]1CC[C@@H]1C(=O)NCC[NH+]1CCN(C2=CC=CC(Cl)=C2)CC1	REAL300004472371	1	49	0.0	-84.27	386.99	8.88	-75.39
O=C([O-])[C@@H]1C[C@@H]1C(=O)NCC[NH+]1CCN(C2=CC=CC(Cl)=C2)CC1	REAL300004472372	1	46	0.0	-77.73	373.61	7.19	-70.54
CCC(C(=O)[O-])C(=O)NCC[NH+]1CCN(C2=CC=CC(Cl)=C2)CC1	REAL300004472374	1	48	0.0	-58.52	379.77	7.29	-51.23
CC(C)C(C(=O)[O-])C(=O)NCC[NH+]1CCN(C2=CC=CC(Cl)=C2)CC1	REAL300004472375	1	51	0.0	-61.93	401.02	7.77	-54.16
O=C([O-])[C@@H]1CCCC[C@@H]1C(=O)NCC[NH+]1CCN(C2=CC=CC(Cl)=C2)CC1	REAL300004472376	1	55	0.0	-79.56	413.52	9.53	-70.03
O=C([O-])[C@@H]1C[C@H]1C(=O)NCC[NH+]1CCN(C2=CC=CC(Cl)=C2)CC1	REAL300004472377	1	46	0.0	-76.31	376.02	7.24	-69.07
O=C([O-])C1CC12CC(C(=O)NCC[NH+]1CCN(C3=CC=CC(Cl)=C3)CC1)C2	REAL300004472378	1	53	0.0	-88.57	422.95	9.13	-79.44
O=C([O-])[C@H]1C[C@@H](C(=O)NCC[NH+]2CCN(C3=CC=CC(Cl)=C3)CC2)C1	REAL300004472379	1	49	0.0	-82.77	391.91	7.75	-75.02
CC(C)[C@@]1(C(=O)[O-])C[C@@H]1C(=O)NCC[NH+]1CCN(C2=CC=CC(Cl)=C2)CC1	REAL300004472380	1	55	0.0	-81.10	431.91	9.52	-71.58
CC1(C(=O)[O-])CC(C(=O)NCC[NH+]2CCN(C3=CC=CC(Cl)=C3)CC2)C1	REAL300004472381	1	52	0.0	-73.52	409.33	8.17	-65.35
CCCC(C(=O)[O-])C(=O)NCC[NH+]1CCN(C2=CC=CC(Cl)=C2)CC1	REAL300004472384	1	51	0.0	-62.10	406.44	7.98	-54.12
CN1C(C(=O)[O-])=CC=C1C(=O)NCC[NH+]1CCN(C2=CC=CC(Cl)=C2)CC1	REAL300004472385	1	50	0.0	-83.72	402.79	7.98	-75.74
O=C([O-])C1(C(=O)NCC[NH+]2CCN(C3=CC=CC(Cl)=C3)CC2)CC=CC1	REAL300004472386	1	50	0.0	-60.72	396.12	8.25	-52.47
O=C([O-])CC1(CC(=O)NCC[NH+]2CCN(C3=CC=CC(Cl)=C3)CC2)CC1	REAL300004472388	1	52	0.0	-71.39	411.21	8.45	-62.94
COC(C(=O)[O-])C(=O)NCC[NH+]1CCN(C2=CC=CC(Cl)=C2)CC1	REAL300004472390	1	46	0.0	-63.22	375.53	6.50	-56.72
C[C@]1(C(=O)NCC[NH+]2CCN(C3=CC=CC(Cl)=C3)CC2)C[C@H]1C(=O)[O-]	REAL300004472391	1	49	0.0	-82.73	388.74	8.80	-73.93
CC(C(=O)[O-])C(=O)NCC[NH+]1CCN(C2=CC=CC(Cl)=C2)CC1	REAL300004472393	1	45	0.0	-80.82	362.81	7.40	-73.42
CC1CC1(C(=O)[O-])C(=O)NCC[NH+]1CCN(C2=CC=CC(Cl)=C2)CC1	REAL300004472394	1	49	0.0	-56.16	389.29	7.85	-48.31
C=C1CCC1(C(=O)[O-])C(=O)NCC[NH+]1CCN(C2=CC=CC(Cl)=C2)CC1	REAL300004472396	1	50	0.0	-59.63	401.55	8.14	-51.49
CC(C)[C@]1(C(=O)NCC[NH+]2CCN(C3=CC=CC(Cl)=C3)CC2)C[C@H]1C(=O)[O-]	REAL300004472398	1	55	0.0	-53.90	426.78	9.11	-44.79
CC1(C)[C@H](C(=O)[O-])[C@@H]1C(=O)NCC[NH+]1CCN(C2=CC=CC(Cl)=C2)CC1	REAL300004472399	1	52	0.0	-69.27	406.30	8.25	-61.02
COC1=CC=CC=C1C(NC(=O)C[N@@H+]1CCCC(C(=O)[O-])C1)C1=CC=CO1	REAL300004472467	0	51	0.0	-50.44	401.48	8.77	-41.67
COC1=CC=CC=C1C(NC(=O)C[N@H+]1CCCC(C(=O)[O-])C1)C1=CC=CO1	REAL300004472467	1	51	0.0	-52.07	396.04	8.80	-43.27
CC(C)(C)C1=NC=CC(CCCNC(=O)C[N@@H+]2CCCC(C(=O)[O-])C2)=N1	REAL300004472584	0	56	0.0	-51.80	430.89	8.85	-42.95
CC(C)(C)C1=NC=CC(CCCNC(=O)C[N@H+]2CCCC(C(=O)[O-])C2)=N1	REAL300004472584	1	56	0.0	-52.67	431.54	8.87	-43.80
O=C([O-])C1CCC[N@H+](CC(=O)NCC2=CC=NC(OC3=CC=CC=C3F)=C2)C1	REAL300004472709	0	50	0.0	-54.74	410.19	7.77	-46.97
O=C([O-])C1CCC[N@@H+](CC(=O)NCC2=CC=NC(OC3=CC=CC=C3F)=C2)C1	REAL300004472709	1	50	0.0	-53.23	403.98	7.75	-45.48
C[NH+](C)C(CNC(=O)C1=CC=C(C(=O)[O-])C=C1)C1=CC=CC(C(F)(F)F)=C1	REAL300004472752	0	46	0.0	-82.88	382.88	10.08	-72.80
C[NH+](C)C(CNC(=O)C1=CC=CC(C(=O)[O-])=C1)C1=CC=CC(C(F)(F)F)=C1	REAL300004472753	0	46	0.0	-87.53	382.90	10.07	-77.46
C[NH+](C)C(CNC(=O)C1=CC=C(C(=O)[O-])S1)C1=CC=CC(C(F)(F)F)=C1	REAL300004472754	0	43	0.0	-77.93	377.18	9.24	-68.69
C[NH+](C)C(CNC(=O)C1=CC=CC(C(=O)[O-])=N1)C1=CC=CC(C(F)(F)F)=C1	REAL300004472755	0	45	0.0	-75.22	381.02	8.36	-66.86
C[NH+](C)C(CNC(=O)C1=CC=NC(C(=O)[O-])=C1)C1=CC=CC(C(F)(F)F)=C1	REAL300004472756	0	45	0.0	-91.97	379.57	8.31	-83.66
C[NH+](C)C(CNC(=O)C1=CC=C(C(=O)[O-])O1)C1=CC=CC(C(F)(F)F)=C1	REAL300004472757	0	43	0.0	-75.65	369.91	8.47	-67.18
C[NH+](C)C(CNC(=O)CC1=CC=CC(C(=O)[O-])=C1)C1=CC=CC(C(F)(F)F)=C1	REAL300004472758	0	49	0.0	-86.23	408.04	10.75	-75.48
C[NH+](C)C(CNC(=O)C1(C(=O)[O-])CC1)C1=CC=CC(C(F)(F)F)=C1	REAL300004472759	0	43	0.0	-62.00	356.11	8.63	-53.37
C[NH+](C)C(CNC(=O)C1(C(=O)[O-])CC1)C1=CC=CC(C(F)(F)F)=C1	REAL300004472760	0	43	0.0	-62.00	356.11	8.63	-53.37
C[NH+](C)C(CNC(=O)C1CCCC(C(=O)[O-])C1)C1=CC=CC(C(F)(F)F)=C1	REAL300004472761	0	52	0.0	-90.84	399.90	11.10	-79.74
C[NH+](C)C(CNC(=O)C1=CC=C(C(=O)[O-])N=C1)C1=CC=CC(C(F)(F)F)=C1	REAL300004472762	0	45	0.0	-84.84	379.35	8.30	-76.54
C[NH+](C)C(CNC(=O)C1=CC=C(C(=O)[O-])C=N1)C1=CC=CC(C(F)(F)F)=C1	REAL300004472763	0	45	0.0	-75.16	380.77	8.35	-66.81
C[NH+](C)C(CNC(=O)CC(C)(C)CC(=O)[O-])C1=CC=CC(C(F)(F)F)=C1	REAL300004472764	0	51	0.0	-78.99	392.63	9.50	-69.49
C[NH+](C)C(CNC(=O)C1=CC=C(C(=O)[O-])C=C1F)C1=CC=CC(C(F)(F)F)=C1	REAL300004472765	0	46	0.0	-81.96	387.56	10.14	-71.82
C[NH+](C)C(CNC(=O)C1=CN=C(C(=O)[O-])C=N1)C1=CC=CC(C(F)(F)F)=C1	REAL300004472766	0	44	0.0	-77.33	375.87	6.49	-70.84
C[NH+](C)C(CNC(=O)[C@H]1CC[C@H](C(=O)[O-])CC1)C1=CC=CC(C(F)(F)F)=C1	REAL300004472767	0	52	0.0	-81.56	408.18	10.30	-71.26
C[NH+](C)C(CNC(=O)C1CCC(C(=O)[O-])CC1)C1=CC=CC(C(F)(F)F)=C1	REAL300004472768	0	52	0.0	-77.00	401.16	10.13	-66.87
C[NH+](C)C(CNC(=O)CC1=CC=C(C(=O)[O-])C=C1)C1=CC=CC(C(F)(F)F)=C1	REAL300004472769	0	49	0.0	-90.33	408.03	10.77	-79.56
C[NH+](C)C(CNC(=O)CN1C=C(C(=O)[O-])N=N1)C1=CC=CC(C(F)(F)F)=C1	REAL300004472770	0	45	0.0	-90.86	384.70	6.74	-84.12
CC1=NC(C(=O)NCC(C2=CC=CC(C(F)(F)F)=C2)[NH+](C)C)=CC=C1C(=O)[O-]	REAL300004472771	0	48	0.0	-74.74	397.14	8.87	-65.87
C[NH+](C)C(CNC(=O)C1=CC=C(C(=O)[O-])C=C1)C1=CC=CC(C(F)(F)F)=C1	REAL300004472772	0	46	0.0	-82.88	382.88	10.08	-72.80
C[NH+](C)C(CNC(=O)[C@H]1CC[C@@H](C(=O)[O-])C1)C1=CC=CC(C(F)(F)F)=C1	REAL300004472773	0	49	0.0	-86.53	387.95	10.49	-76.04
C[NH+](C)C(CNC(=O)C1=CC=CC(CC(=O)[O-])=C1)C1=CC=CC(C(F)(F)F)=C1	REAL300004472774	0	49	0.0	-81.05	405.08	10.84	-70.21
C[NH+](C)C(CNC(=O)C1=C(CC(=O)[O-])OC=C1)C1=CC=CC(C(F)(F)F)=C1	REAL300004472775	0	46	0.0	-77.95	385.80	9.00	-68.95
CC1=COC(CC(=O)[O-])=C1C(=O)NCC(C1=CC=CC(C(F)(F)F)=C1)[NH+](C)C	REAL300004472776	0	49	0.0	-67.51	410.95	9.60	-57.91
C[NH+](C)C(CNC(=O)C1=CC(C(=O)[O-])=CC=N1)C1=CC=CC(C(F)(F)F)=C1	REAL300004472777	0	45	0.0	-77.63	380.48	8.36	-69.27
C[NH+](C)C(CNC(=O)C12CC(C(=O)[O-])(C1)C2)C1=CC=CC(C(F)(F)F)=C1	REAL300004472778	0	47	0.0	-78.79	383.75	10.61	-68.18
C[NH+](C)C(CNC(=O)C1(C(=O)[O-])CCC1)C1=CC=CC(C(F)(F)F)=C1	REAL300004472779	0	46	0.0	-61.33	370.29	9.07	-52.26
C[NH+](C)C(CNC(=O)C(C)(C)C(=O)[O-])C1=CC=CC(C(F)(F)F)=C1	REAL300004472780	0	45	0.0	-79.17	363.23	9.34	-69.83
C[NH+](C)C(CNC(=O)C12CCC(C(=O)[O-])(CC1)C2)C1=CC=CC(C(F)(F)F)=C1	REAL300004472781	0	53	0.0	-87.50	417.01	10.46	-77.04
C[NH+](C)C(CNC(=O)CC(C)(C)CC(=O)[O-])C1=CC=CC(C(F)(F)F)=C1	REAL300004472782	0	51	0.0	-78.99	392.63	9.50	-69.49
C[NH+](C)C(CNC(=O)CCCC(=O)[O-])C1=CC=CC(C(F)(F)F)=C1	REAL300004472783	0	45	0.0	-81.02	370.28	8.68	-72.34
CC(CC(=O)[O-])CC(=O)NCC(C1=CC=CC(C(F)(F)F)=C1)[NH+](C)C	REAL300004472784	0	48	0.0	-80.53	382.88	9.12	-71.41
C[NH+](C)C(CNC(=O)C1=NOC(C(=O)[O-])=C1)C1=CC=CC(C(F)(F)F)=C1	REAL300004472785	0	42	0.0	-66.85	361.16	8.60	-58.25
C[NH+](C)C(CNC(=O)C1(C(=O)[O-])CCCC1)C1=CC=CC(C(F)(F)F)=C1	REAL300004472786	0	49	0.0	-66.91	387.04	9.75	-57.16
CC1=C(C(=O)NCC(C2=CC=CC(C(F)(F)F)=C2)[NH+](C)C)C=C(C(=O)[O-])O1	REAL300004472787	0	46	0.0	-78.71	386.02	9.22	-69.49
CC1=C(C(=O)[O-])OC(C(=O)NCC(C2=CC=CC(C(F)(F)F)=C2)[NH+](C)C)=C1	REAL300004472788	0	46	0.0	-75.98	387.83	9.05	-66.93
C[NH+](C)C(CNC(=O)CN1C=C(C(=O)[O-])C=N1)C1=CC=CC(C(F)(F)F)=C1	REAL300004472789	0	46	0.0	-86.98	389.63	8.23	-78.75
C[NH+](C)C(CNC(=O)C1=CC=C(C=CC(=O)[O-])O1)C1=CC=CC(C(F)(F)F)=C1	REAL300004472790	0	47	0.0	-80.29	402.44	9.66	-70.63
C[NH+](C)C(CNC(=O)C1(C(=O)[O-])CC2(CCC2)C1)C1=CC=CC(C(F)(F)F)=C1	REAL300004472791	0	53	0.0	-57.33	410.83	11.68	-45.65
C[NH+](C)C(CNC(=O)CCSCC(=O)[O-])C1=CC=CC(C(F)(F)F)=C1	REAL300004472792	0	46	0.0	-79.16	393.30	9.26	-69.90
C[NH+](C)C(CNC(=O)C1=CC=C(C(=O)[O-])C=N1)C1=CC=CC(C(F)(F)F)=C1	REAL300004472793	0	45	0.0	-75.16	380.77	8.35	-66.81
C[NH+](C)C(CNC(=O)COCC(=O)[O-])C1=CC=CC(C(F)(F)F)=C1	REAL300004472794	0	43	0.0	-82.72	362.40	7.93	-74.79
CN1N=C(C(=O)[O-])C=C1C(=O)NCC(C1=CC=CC(C(F)(F)F)=C1)[NH+](C)C	REAL300004472795	0	46	0.0	-85.42	385.22	7.78	-77.64
C[C@@H]1C[C@H](C(=O)NCC(C2=CC=CC(C(F)(F)F)=C2)[NH+](C)C)O[C@H]1C(=O)[O-]	REAL300004472796	0	50	0.0	-84.22	405.16	9.59	-74.63
C[NH+](C)C(CNC(=O)C(C)(C)CCC(=O)[O-])C1=CC=CC(C(F)(F)F)=C1	REAL300004472797	0	51	0.0	-82.73	401.44	9.63	-73.10
C[NH+](C)C(CNC(=O)C1=CC=C(CC(=O)[O-])C=C1)C1=CC=CC(C(F)(F)F)=C1	REAL300004472798	0	49	0.0	-78.16	405.06	10.85	-67.31
C[NH+](C)C(CNC(=O)C=CC1=CC(C(=O)[O-])=CO1)C1=CC=CC(C(F)(F)F)=C1	REAL300004472799	0	47	0.0	-82.51	402.44	9.53	-72.98
C[NH+](C)C(CNC(=O)C=CC1=CC=C(C(=O)[O-])O1)C1=CC=CC(C(F)(F)F)=C1	REAL300004472800	0	47	0.0	-81.00	403.49	9.89	-71.11
C[NH+](C)C(CNC(=O)[C@H]1CC[C@@H](C(=O)[O-])C1)C1=CC=CC(C(F)(F)F)=C1	REAL300004472801	0	49	0.0	-86.53	387.95	10.49	-76.04
CC1=CC=C(C(=O)NCC(C2=CC=CC(C(F)(F)F)=C2)[NH+](C)C)C=C1C(=O)[O-]	REAL300004472802	0	49	0.0	-87.92	399.61	10.60	-77.32
C[NH+](C)C(CNC(=O)C1=CN=CC(C(=O)[O-])=C1)C1=CC=CC(C(F)(F)F)=C1	REAL300004472803	0	45	0.0	-82.73	378.64	8.28	-74.45
CC1=NC=C(C(=O)[O-])C=C1C(=O)NCC(C1=CC=CC(C(F)(F)F)=C1)[NH+](C)C	REAL300004472804	0	48	0.0	-75.48	395.14	8.94	-66.54
C[NH+](C)C(CNC(=O)CN1C=CC(C(=O)[O-])=N1)C1=CC=CC(C(F)(F)F)=C1	REAL300004472805	0	46	0.0	-96.20	388.96	8.25	-87.95
C[NH+](C)C(CNC(=O)[C@H]1CC[C@H]1C(=O)[O-])C1=CC=CC(C(F)(F)F)=C1	REAL300004472806	0	46	0.0	-59.45	371.40	9.21	-50.24
C[NH+](C)C(CNC(=O)[C@H]1CC[C@H]1C(=O)[O-])C1=CC=CC(C(F)(F)F)=C1	REAL300004472807	0	46	0.0	-59.45	371.40	9.21	-50.24
C[NH+](C)C(CNC(=O)[C@H]1C[C@H]1C(=O)[O-])C1=CC=CC(C(F)(F)F)=C1	REAL300004472808	0	43	0.0	-67.86	357.79	8.52	-59.34
CC1=C(C(=O)NCC(C2=CC=CC(C(F)(F)F)=C2)[NH+](C)C)OC(C(=O)[O-])=C1	REAL300004472809	0	46	0.0	-76.18	387.71	9.15	-67.03
CCC(C(=O)[O-])C(=O)NCC(C1=CC=CC(C(F)(F)F)=C1)[NH+](C)C	REAL300004472810	0	45	0.0	-62.97	363.08	8.59	-54.38
CC(C)C(C(=O)[O-])C(=O)NCC(C1=CC=CC(C(F)(F)F)=C1)[NH+](C)C	REAL300004472811	0	48	0.0	-63.79	384.33	9.08	-54.71
C[NH+](C)C(CNC(=O)[C@H]1CCCC[C@H]1C(=O)[O-])C1=CC=CC(C(F)(F)F)=C1	REAL300004472812	0	52	0.0	-77.30	396.40	10.84	-66.46
C[NH+](C)C(CNC(=O)[C@@H]1C[C@H]1C(=O)[O-])C1=CC=CC(C(F)(F)F)=C1	REAL300004472813	0	43	0.0	-76.81	359.89	8.60	-68.21
C[NH+](C)C(CNC(=O)C1CC2(CC2C(=O)[O-])C1)C1=CC=CC(C(F)(F)F)=C1	REAL300004472814	0	50	0.0	-79.50	400.99	11.23	-68.27
C[NH+](C)C(CNC(=O)[C@H]1C[C@@H](C(=O)[O-])C1)C1=CC=CC(C(F)(F)F)=C1	REAL300004472815	0	46	0.0	-81.24	375.17	9.07	-72.17
CC(C)[C@@]1(C(=O)[O-])C[C@@H]1C(=O)NCC(C1=CC=CC(C(F)(F)F)=C1)[NH+](C)C	REAL300004472816	0	52	0.0	-78.84	416.33	10.84	-68.00
CC1=CC=C(C(=O)[O-])C=C1C(=O)NCC(C1=CC=CC(C(F)(F)F)=C1)[NH+](C)C	REAL300004472817	0	49	0.0	-76.63	399.01	10.77	-65.86
C[NH+](C)C(CNC(=O)C1CC(C)(C(=O)[O-])C1)C1=CC=CC(C(F)(F)F)=C1	REAL300004472818	0	49	0.0	-71.18	388.83	10.35	-60.83
C[NH+](C)C(CNC(=O)C1=C(C(=O)[O-])SC=C1)C1=CC=CC(C(F)(F)F)=C1	REAL300004472819	0	43	0.0	-81.58	370.25	10.06	-71.52
C[NH+](C)C(CNC(=O)C1=CC(C(=O)[O-])=NN1)C1=CC=CC(C(F)(F)F)=C1	REAL300004472820	0	43	0.0	-87.41	367.34	6.49	-80.92
CC1=C(C(=O)[O-])C=NC=C1C(=O)NCC(C1=CC=CC(C(F)(F)F)=C1)[NH+](C)C	REAL300004472821	0	48	0.0	-81.66	389.26	8.89	-72.77
CCCC(C(=O)[O-])C(=O)NCC(C1=CC=CC(C(F)(F)F)=C1)[NH+](C)C	REAL300004472822	0	48	0.0	-67.55	389.76	9.29	-58.26
CC1=CC(C(=O)[O-])=CC=C1C(=O)NCC(C1=CC=CC(C(F)(F)F)=C1)[NH+](C)C	REAL300004472823	0	49	0.0	-83.57	398.98	10.78	-72.79
C[NH+](C)C(CNC(=O)C1CC2(CC(C(=O)[O-])C2)C1)C1=CC=CC(C(F)(F)F)=C1	REAL300004472824	0	53	0.0	-83.22	424.12	10.95	-72.27
CN1C(C(=O)[O-])=CC=C1C(=O)NCC(C1=CC=CC(C(F)(F)F)=C1)[NH+](C)C	REAL300004472825	0	47	0.0	-82.09	382.45	10.16	-71.93
C[NH+](C)C(CNC(=O)C1(C(=O)[O-])CC=CC1)C1=CC=CC(C(F)(F)F)=C1	REAL300004472826	0	47	0.0	-62.61	379.95	9.61	-53.00
CC1=NNC(C(=O)NCC(C2=CC=CC(C(F)(F)F)=C2)[NH+](C)C)=C1C(=O)[O-]	REAL300004472827	0	46	0.0	-79.24	378.58	7.90	-71.34
C[NH+](C)C(CNC(=O)CC1(CC(=O)[O-])CC1)C1=CC=CC(C(F)(F)F)=C1	REAL300004472828	0	49	0.0	-69.89	394.06	9.82	-60.07
C[NH+](C)C(CNC(=O)C1=CSC(C(=O)[O-])=N1)C1=CC=CC(C(F)(F)F)=C1	REAL300004472829	0	42	0.0	-72.36	373.14	7.22	-65.14
COC(C(=O)[O-])C(=O)NCC(C1=CC=CC(C(F)(F)F)=C1)[NH+](C)C	REAL300004472830	0	43	0.0	-67.70	358.85	7.81	-59.89
C[NH+](C)C(CNC(=O)[C@@]1(C)C[C@H]1C(=O)[O-])C1=CC=CC(C(F)(F)F)=C1	REAL300004472831	0	46	0.0	-64.38	375.60	9.98	-54.40
C[NH+](C)C(CNC(=O)C12CC(C(=O)[O-])(C1)CO2)C1=CC=CC(C(F)(F)F)=C1	REAL300004472832	0	48	0.0	-72.51	389.91	8.56	-63.95
CC(C(=O)[O-])C(=O)NCC(C1=CC=CC(C(F)(F)F)=C1)[NH+](C)C	REAL300004472833	0	42	0.0	-78.73	346.12	8.71	-70.02
CC1CC1(C(=O)[O-])C(=O)NCC(C1=CC=CC(C(F)(F)F)=C1)[NH+](C)C	REAL300004472834	0	46	0.0	-63.53	373.64	9.25	-54.28
C[NH+](C)C(CNC(=O)C1(C(=O)[O-])CC2(CCC2)C1)C1=CC=CC(C(F)(F)F)=C1	REAL300004472835	0	53	0.0	-57.33	410.83	11.68	-45.65
CN1N=CC(C(=O)[O-])=C1C(=O)NCC(C1=CC=CC(C(F)(F)F)=C1)[NH+](C)C	REAL300004472836	0	46	0.0	-74.35	389.04	7.52	-66.83
CC1=C(C(=O)[O-])C=CC=C1C(=O)NCC(C1=CC=CC(C(F)(F)F)=C1)[NH+](C)C	REAL300004472837	0	49	0.0	-86.14	393.52	10.67	-75.47
C=C1CCC1(C(=O)[O-])C(=O)NCC(C1=CC=CC(C(F)(F)F)=C1)[NH+](C)C	REAL300004472838	0	47	0.0	-62.27	383.08	9.54	-52.73
C[NH+](C)C(CNC(=O)C1=CC(C(=O)[O-])=CS1)C1=CC=CC(C(F)(F)F)=C1	REAL300004472839	0	43	0.0	-83.97	376.26	9.07	-74.90
CC(C)[C@]1(C(=O)NCC(C2=CC=CC(C(F)(F)F)=C2)[NH+](C)C)C[C@H]1C(=O)[O-]	REAL300004472840	0	52	0.0	-68.19	412.78	10.32	-57.87
C[NH+](C)C(CNC(=O)[C@H]1[C@@H](C(=O)[O-])C1(C)C)C1=CC=CC(C(F)(F)F)=C1	REAL300004472841	0	49	0.0	-66.38	389.73	9.61	-56.77
O=C([O-])C1CCC[N@H+](CC(=O)N2CCN(C3=NC=CS3)CC2)C1	REAL300004472918	0	45	0.0	-47.82	344.03	6.15	-41.67
O=C([O-])C1CCC[N@@H+](CC(=O)N2CCN(C3=NC=CS3)CC2)C1	REAL300004472918	1	45	0.0	-51.24	352.08	6.80	-44.44
COC1=CC=C(C2=CC=C(C)C(NC(=O)C[N@@H+]3CCCC(C(=O)[O-])C3)=C2)C=N1	REAL300004473041	0	53	0.0	-53.46	410.09	8.31	-45.15
COC1=CC=C(C2=CC=C(C)C(NC(=O)C[N@H+]3CCCC(C(=O)[O-])C3)=C2)C=N1	REAL300004473041	1	53	0.0	-53.41	404.61	8.34	-45.07
CC1=CC(C)=CC(C(O)CNC(=O)C[N@@H+]2CCCC(C(=O)[O-])C2)=C1	REAL300004473161	0	50	0.0	-48.81	382.78	6.32	-42.49
CC1=CC(C)=CC(C(O)CNC(=O)C[N@H+]2CCCC(C(=O)[O-])C2)=C1	REAL300004473161	1	50	0.0	-49.82	388.49	6.44	-43.38
O=C([O-])C1=CC=C(C(=O)N(CC[NH+]2CCCCCC2)C2CCC2)C=C1	REAL300004473209	0	53	0.0	-73.53	377.09	11.23	-62.30
O=C([O-])COC1=CC=CC(C(=O)N(CC[NH+]2CCCCCC2)C2CCC2)=C1	REAL300004473210	0	57	0.0	-90.87	408.09	11.51	-79.36
O=C([O-])C1=CC=CC(C(=O)N(CC[NH+]2CCCCCC2)C2CCC2)=C1	REAL300004473211	0	53	0.0	-93.50	377.03	11.23	-82.27
O=C([O-])C1=CC=C(C(=O)N(CC[NH+]2CCCCCC2)C2CCC2)S1	REAL300004473212	0	50	0.0	-60.53	366.13	10.17	-50.36
O=C([O-])C1=CC=CC(C(=O)N(CC[NH+]2CCCCCC2)C2CCC2)=N1	REAL300004473213	0	52	0.0	-30.38	369.53	10.87	-19.51
O=C([O-])C1=CC=C(CCC(=O)N(CC[NH+]2CCCCCC2)C2CCC2)C=C1	REAL300004473214	0	59	0.0	-77.53	428.53	12.95	-64.58
O=C([O-])C1=CC(C(=O)N(CC[NH+]2CCCCCC2)C2CCC2)=CC=N1	REAL300004473215	0	52	0.0	-93.99	372.80	9.47	-84.52
O=C([O-])C1=CC=C(C=CC(=O)N(CC[NH+]2CCCCCC2)C2CCC2)C=C1	REAL300004473216	0	57	0.0	-74.80	415.40	12.60	-62.20
O=C([O-])C1=CC(C(=O)N(CC[NH+]2CCCCCC2)C2CCC2)=CC([N+](=O)[O-])=C1	REAL300004473217	0	55	0.0	-58.04	398.81	11.55	-46.49
O=C([O-])C1=CC(C(=O)N(CC[NH+]2CCCCCC2)C2CCC2)=CC([N+](=O)[O-])=C1	REAL300004473218	0	55	0.0	-58.04	398.81	11.55	-46.49
O=C([O-])C1=CC=C(C(=O)N(CC[NH+]2CCCCCC2)C2CCC2)O1	REAL300004473219	0	50	0.0	-43.41	364.93	10.12	-33.29
O=C([O-])C1=CC=CC=C1CCC(=O)N(CC[NH+]1CCCCCC1)C1CCC1	REAL300004473220	0	59	0.0	-69.13	413.42	12.43	-56.70
O=C([O-])C1=CC=CC(CC(=O)N(CC[NH+]2CCCCCC2)C2CCC2)=C1	REAL300004473221	0	56	0.0	-88.56	407.50	12.36	-76.20
O=C([O-])C1CCCC(C(=O)N(CC[NH+]2CCCCCC2)C2CCC2)C1	REAL300004473222	0	59	0.0	-91.82	398.32	11.52	-80.30
O=C([O-])C1=CC=C(C(=O)N(CC[NH+]2CCCCCC2)C2CCC2)C=N1	REAL300004473223	0	52	0.0	-74.27	369.20	9.13	-65.14
O=C([O-])C1=CC=C(C(=O)N(CC[NH+]2CCCCCC2)C2CCC2)N=C1	REAL300004473224	0	52	0.0	-61.00	364.08	10.46	-50.54
CC(C)(CC(=O)[O-])CC(=O)N(CC[NH+]1CCCCCC1)C1CCC1	REAL300004473225	0	58	0.0	-69.94	391.88	10.90	-59.04
O=C([O-])C1=CC=C(C(=O)N(CC[NH+]2CCCCCC2)C2CCC2)C(F)=C1	REAL300004473226	0	53	0.0	-77.30	379.55	10.99	-66.31
O=C([O-])C1=CN=C(C(=O)N(CC[NH+]2CCCCCC2)C2CCC2)C=N1	REAL300004473227	0	51	0.0	-60.95	370.53	8.98	-51.97
O=C([O-])[C@H]1CC[C@H](C(=O)N(CC[NH+]2CCCCCC2)C2CCC2)CC1	REAL300004473228	0	59	0.0	-74.59	404.16	11.58	-63.01
O=C([O-])C1CCC(C(=O)N(CC[NH+]2CCCCCC2)C2CCC2)CC1	REAL300004473229	0	59	0.0	-77.71	405.18	11.67	-66.04
O=C([O-])C1=CC=C(CC(=O)N(CC[NH+]2CCCCCC2)C2CCC2)C=C1	REAL300004473230	0	56	0.0	-95.49	407.45	12.37	-83.12
O=C([O-])C1=CN(CC(=O)N(CC[NH+]2CCCCCC2)C2CCC2)N=N1	REAL300004473231	0	52	0.0	-81.11	383.18	8.06	-73.05
CC1=NC(C(=O)N(CC[NH+]2CCCCCC2)C2CCC2)=CC=C1C(=O)[O-]	REAL300004473232	0	55	0.0	-63.60	379.60	10.03	-53.57
O=C([O-])C1=CC=C(C(=O)N(CC[NH+]2CCCCCC2)C2CCC2)C=C1	REAL300004473233	0	53	0.0	-73.53	377.09	11.23	-62.30
O=C([O-])[C@@H]1CC[C@H](C(=O)N(CC[NH+]2CCCCCC2)C2CCC2)C1	REAL300004473234	0	56	0.0	-87.19	386.01	11.04	-76.15
O=C([O-])CC1=CC=CC(C(=O)N(CC[NH+]2CCCCCC2)C2CCC2)=C1	REAL300004473235	0	56	0.0	-81.73	395.12	11.69	-70.04
O=C([O-])CC1=C(C(=O)N(CC[NH+]2CCCCCC2)C2CCC2)C=CO1	REAL300004473236	0	53	0.0	-83.23	374.19	10.18	-73.05
CC1=COC(CC(=O)[O-])=C1C(=O)N(CC[NH+]1CCCCCC1)C1CCC1	REAL300004473237	0	56	0.0	-45.99	406.70	11.20	-34.79
O=C([O-])C1=CC=NC(C(=O)N(CC[NH+]2CCCCCC2)C2CCC2)=C1	REAL300004473238	0	52	0.0	-77.32	366.43	10.64	-66.68
O=C([O-])C1CCC(CC(=O)N(CC[NH+]2CCCCCC2)C2CCC2)CC1	REAL300004473239	0	62	0.0	-68.57	417.82	12.12	-56.45
CC(C)(CC(=O)[O-])CC(=O)N(CC[NH+]1CCCCCC1)C1CCC1	REAL300004473240	0	58	0.0	-69.94	391.88	10.90	-59.04
O=C([O-])CCCC(=O)N(CC[NH+]1CCCCCC1)C1CCC1	REAL300004473241	0	52	0.0	-71.70	369.27	10.07	-61.63
CC(CC(=O)[O-])CC(=O)N(CC[NH+]1CCCCCC1)C1CCC1	REAL300004473242	0	55	0.0	-71.35	382.07	10.52	-60.83
O=C([O-])C1=C2N=CC=C(C(=O)N(CC[NH+]3CCCCCC3)C3CCC3)N2N=C1	REAL300004473243	0	55	0.0	-69.22	398.54	10.42	-58.80
O=C([O-])CC1=C(C(=O)N(CC[NH+]2CCCCCC2)C2CCC2)NC2=CC=CC=C21	REAL300004473244	0	60	0.0	-90.71	422.27	12.85	-77.86
O=C([O-])C1=CC(C(=O)N(CC[NH+]2CCCCCC2)C2CCC2)=NO1	REAL300004473245	0	49	0.0	-56.77	359.46	9.60	-47.17
CC1=C(C(=O)N(CC[NH+]2CCCCCC2)C2CCC2)C=C(C(=O)[O-])O1	REAL300004473246	0	53	0.0	-51.63	375.82	10.40	-41.23
CC1=C(C(=O)[O-])OC(C(=O)N(CC[NH+]2CCCCCC2)C2CCC2)=C1	REAL300004473247	0	53	0.0	-68.40	384.56	10.55	-57.85
O=C([O-])C1=CN(CC(=O)N(CC[NH+]2CCCCCC2)C2CCC2)N=C1	REAL300004473248	0	53	0.0	-76.85	382.53	9.35	-67.50
O=C([O-])C=CC1=CC=C(C(=O)N(CC[NH+]2CCCCCC2)C2CCC2)O1	REAL300004473249	0	54	0.0	-78.91	399.58	10.90	-68.01
O=C([O-])COC1=CC=C(C(=O)N(CC[NH+]2CCCCCC2)C2CCC2)C=C1	REAL300004473250	0	57	0.0	-78.46	404.06	11.21	-67.25
O=C([O-])CSCCC(=O)N(CC[NH+]1CCCCCC1)C1CCC1	REAL300004473251	0	53	0.0	-69.81	392.30	10.65	-59.16
O=C([O-])C1=CC=C(C(=O)N(CC[NH+]2CCCCCC2)C2CCC2)N=C1	REAL300004473252	0	52	0.0	-61.00	364.08	10.46	-50.54
O=C([O-])COCC(=O)N(CC[NH+]1CCCCCC1)C1CCC1	REAL300004473253	0	50	0.0	-73.95	361.42	9.34	-64.61
CN1N=C(C(=O)[O-])C=C1C(=O)N(CC[NH+]1CCCCCC1)C1CCC1	REAL300004473254	0	53	0.0	-83.84	381.06	8.57	-75.27
C[C@@H]1C[C@H](C(=O)N(CC[NH+]2CCCCCC2)C2CCC2)O[C@H]1C(=O)[O-]	REAL300004473255	0	57	0.0	-79.53	399.37	10.83	-68.70
O=C([O-])CC1=CC=C(C(=O)N(CC[NH+]2CCCCCC2)C2CCC2)C=C1	REAL300004473256	0	56	0.0	-70.52	395.11	11.70	-58.82
O=C([O-])C=CC1=CC=C(C(=O)N(CC[NH+]2CCCCCC2)C2CCC2)C=C1	REAL300004473257	0	57	0.0	-79.63	405.22	12.22	-67.41
O=C([O-])C1=COC(C=CC(=O)N(CC[NH+]2CCCCCC2)C2CCC2)=C1	REAL300004473258	0	54	0.0	-77.88	399.66	10.85	-67.03
O=C([O-])C1=C(COCC(=O)N(CC[NH+]2CCCCCC2)C2CCC2)OC=N1	REAL300004473259	0	56	0.0	-77.92	415.26	7.22	-70.70
O=C([O-])C1=CC=C(C=CC(=O)N(CC[NH+]2CCCCCC2)C2CCC2)O1	REAL300004473260	0	54	0.0	-70.88	395.81	11.01	-59.87
O=C([O-])[C@@H]1CC[C@H](C(=O)N(CC[NH+]2CCCCCC2)C2CCC2)C1	REAL300004473261	0	56	0.0	-87.19	386.01	11.04	-76.15
CC1=CC=C(C(=O)N(CC[NH+]2CCCCCC2)C2CCC2)C=C1C(=O)[O-]	REAL300004473262	0	56	0.0	-95.56	396.31	11.76	-83.80
O=C([O-])C1=CN=CC(C(=O)N(CC[NH+]2CCCCCC2)C2CCC2)=C1	REAL300004473263	0	52	0.0	-79.49	372.16	9.35	-70.14
CC1=NC=C(C(=O)[O-])C=C1C(=O)N(CC[NH+]1CCCCCC1)C1CCC1	REAL300004473264	0	55	0.0	-59.52	398.33	10.19	-49.33
O=C([O-])C1=NN(CC(=O)N(CC[NH+]2CCCCCC2)C2CCC2)C=C1	REAL300004473265	0	53	0.0	-107.50	389.05	9.82	-97.68
O=C([O-])C1=NN(CCCC(=O)N(CC[NH+]2CCCCCC2)C2CCC2)C=C1	REAL300004473266	0	59	0.0	-106.29	432.50	11.23	-95.06
O=C([O-])[C@@H]1CC[C@@H]1C(=O)N(CC[NH+]1CCCCCC1)C1CCC1	REAL300004473267	0	53	0.0	-68.13	367.66	10.62	-57.51
O=C([O-])CC[C@@H]1CC[C@H](C(=O)N(CC[NH+]2CCCCCC2)C2CCC2)O1	REAL300004473268	0	60	0.0	-91.93	420.00	11.40	-80.53
O=C([O-])[C@@H]1CO[C@H](CCC(=O)N(CC[NH+]2CCCCCC2)C2CCC2)C1	REAL300004473269	0	60	0.0	-69.37	418.55	10.06	-59.31
O=C([O-])[C@@H]1CC[C@@H]1C(=O)N(CC[NH+]1CCCCCC1)C1CCC1	REAL300004473270	0	53	0.0	-68.13	367.66	10.62	-57.51
O=C([O-])[C@@H]1C[C@@H]1C(=O)N(CC[NH+]1CCCCCC1)C1CCC1	REAL300004473271	0	50	0.0	-63.03	355.36	9.80	-53.23
CC1=C(C(=O)N(CC[NH+]2CCCCCC2)C2CCC2)OC(C(=O)[O-])=C1	REAL300004473272	0	53	0.0	-68.86	384.46	10.65	-58.21
O=C([O-])[C@H]1C2C=CC(CC2)[C@H]1C(=O)N(CC[NH+]1CCCCCC1)C1CCC1	REAL300004473273	0	61	0.0	-67.63	410.73	12.76	-54.87
CCC(C(=O)[O-])C(=O)N(CC[NH+]1CCCCCC1)C1CCC1	REAL300004473274	0	52	0.0	-52.97	364.39	9.93	-43.04
CC(C)C(C(=O)[O-])C(=O)N(CC[NH+]1CCCCCC1)C1CCC1	REAL300004473275	0	55	0.0	-53.11	374.49	10.25	-42.86
O=C([O-])[C@@H]1CCCC[C@@H]1C(=O)N(CC[NH+]1CCCCCC1)C1CCC1	REAL300004473276	0	59	0.0	-78.51	386.50	11.63	-66.88
O=C([O-])C1CCCN(CC(=O)N(CC[NH+]2CCCCCC2)C2CCC2)C1	REAL300004473277	1	61	0.0	-71.89	422.68	9.74	-62.15
O=C([O-])[C@@H]1C[C@H]1C(=O)N(CC[NH+]1CCCCCC1)C1CCC1	REAL300004473278	0	50	0.0	-66.50	357.22	9.91	-56.59
O=C([O-])CC1=C(C(=O)N(CC[NH+]2CCCCCC2)C2CCC2)NC2=CC=CC=C21	REAL300004473279	0	60	0.0	-90.71	422.27	12.85	-77.86
O=C([O-])C1=CN(CC(=O)N(CC[NH+]2CCCCCC2)C2CCC2)C2=CC=CC=C12	REAL300004473280	0	60	0.0	-105.05	440.75	13.77	-91.28
O=C([O-])C1CC12CC(C(=O)N(CC[NH+]1CCCCCC1)C1CCC1)C2	REAL300004473281	0	57	0.0	-66.16	403.55	11.98	-54.18
O=C([O-])[C@H]1C[C@@H](C(=O)N(CC[NH+]2CCCCCC2)C2CCC2)C1	REAL300004473282	0	53	0.0	-71.50	374.34	10.50	-61.00
CC(C)[C@@]1(C(=O)[O-])C[C@@H]1C(=O)N(CC[NH+]1CCCCCC1)C1CCC1	REAL300004473283	0	59	0.0	-62.70	405.59	11.68	-51.02
CC1=CC=C(C(=O)[O-])C=C1C(=O)N(CC[NH+]1CCCCCC1)C1CCC1	REAL300004473284	0	56	0.0	-59.59	402.70	12.02	-47.57
CC1(C(=O)[O-])CC(C(=O)N(CC[NH+]2CCCCCC2)C2CCC2)C1	REAL300004473285	0	56	0.0	-76.36	384.29	10.85	-65.51
O=C([O-])C1=NNC(C(=O)N(CC[NH+]2CCCCCC2)C2CCC2)=C1	REAL300004473286	0	50	0.0	-76.82	357.41	8.39	-68.43
CC1=C(C(=O)[O-])C=NC=C1C(=O)N(CC[NH+]1CCCCCC1)C1CCC1	REAL300004473287	0	55	0.0	-65.12	392.04	10.11	-55.01
CCCC(C(=O)[O-])C(=O)N(CC[NH+]1CCCCCC1)C1CCC1	REAL300004473288	0	55	0.0	-69.68	389.51	11.15	-58.53
CC1=CC(C(=O)[O-])=CC=C1C(=O)N(CC[NH+]1CCCCCC1)C1CCC1	REAL300004473289	0	56	0.0	-72.83	403.16	11.98	-60.85
O=C([O-])C1=CC=C(C(=O)N(CC[NH+]2CCCCCC2)C2CCC2)C(Cl)=C1	REAL300004473290	0	53	0.0	-75.06	388.06	11.42	-63.64
O=C([O-])C1CC2(C1)CC(C(=O)N(CC[NH+]1CCCCCC1)C1CCC1)C2	REAL300004473291	0	60	0.0	-82.28	420.05	12.57	-69.71
COC1=CC(C(=O)[O-])=NC(C(=O)N(CC[NH+]2CCCCCC2)C2CCC2)=C1	REAL300004473292	0	56	0.0	-32.09	401.04	10.05	-22.04
CN1C(C(=O)[O-])=CC=C1C(=O)N(CC[NH+]1CCCCCC1)C1CCC1	REAL300004473293	0	54	0.0	-69.46	385.73	10.49	-58.97
O=C([O-])CCC1=CC=C(C(=O)N(CC[NH+]2CCCCCC2)C2CCC2)C=C1	REAL300004473294	0	59	0.0	-77.52	416.50	12.51	-65.01
O=C([O-])CC1(CC(=O)N(CC[NH+]2CCCCCC2)C2CCC2)CC1	REAL300004473295	0	56	0.0	-65.22	386.21	10.93	-54.29
O=C([O-])C1C(F)(F)C12CC(C(=O)N(CC[NH+]1CCCCCC1)C1CCC1)C2	REAL300004473296	0	57	0.0	-73.99	415.20	12.11	-61.88
O=C([O-])C1=NC(C(=O)N(CC[NH+]2CCCCCC2)C2CCC2)=CS1	REAL300004473297	0	49	0.0	-47.71	363.19	8.62	-39.09
COC(C(=O)[O-])C(=O)N(CC[NH+]1CCCCCC1)C1CCC1	REAL300004473298	0	50	0.0	-56.12	353.44	8.91	-47.21
C[C@]1(C(=O)N(CC[NH+]2CCCCCC2)C2CCC2)C[C@H]1C(=O)[O-]	REAL300004473299	0	53	0.0	-73.33	372.33	10.78	-62.55
CC1=C(C(=O)N(CC[NH+]2CCCCCC2)C2CCC2)C=C(C(=O)[O-])S1	REAL300004473300	0	53	0.0	-46.41	385.60	11.06	-35.35
O=C([O-])C1=NC=CC=C1CCC(=O)N(CC[NH+]1CCCCCC1)C1CCC1	REAL300004473301	0	58	0.0	-74.48	409.96	10.68	-63.80
O=C([O-])C1=CC=C(/C=C/C(=O)N(CC[NH+]2CCCCCC2)C2CCC2)C=C1	REAL300004473302	0	57	0.0	-82.30	417.37	12.90	-69.40
O=C([O-])C1=CSC2=C1NC(C(=O)N(CC[NH+]1CCCCCC1)C1CCC1)=C2	REAL300004473303	0	54	0.0	-44.67	396.36	11.33	-33.34
O=C([O-])C1=CC2=C(C=C(C(=O)N(CC[NH+]3CCCCCC3)C3CCC3)N2)S1	REAL300004473304	0	54	0.0	-72.78	398.97	11.41	-61.37
O=C([O-])C1=COC2=C1NC(C(=O)N(CC[NH+]1CCCCCC1)C1CCC1)=C2	REAL300004473305	0	54	0.0	-49.38	390.12	10.40	-38.98
CC1=C(C(=O)[O-])C=CC=C1C(=O)N(CC[NH+]1CCCCCC1)C1CCC1	REAL300004473306	0	56	0.0	-71.98	396.65	11.97	-60.01
O=C([O-])C1=CC=C(C=CC(=O)N(CC[NH+]2CCCCCC2)C2CCC2)C=N1	REAL300004473307	0	56	0.0	-78.53	412.27	10.87	-67.66
O=C([O-])C1=CSC(C(=O)N(CC[NH+]2CCCCCC2)C2CCC2)=C1	REAL300004473308	0	50	0.0	-86.81	365.53	9.98	-76.83
O=C([O-])[C@H]1[C@@H]2CC[C@@H](O2)[C@H]1C(=O)N(CC[NH+]1CCCCCC1)C1CCC1	REAL300004473309	0	58	0.0	-77.84	401.88	10.05	-67.79
O=C([O-])C1=CC=CC2=C(C(=O)N(CC[NH+]3CCCCCC3)C3CCC3)C=CC=C12	REAL300004473310	0	59	0.0	-72.39	422.90	13.48	-58.91
CC(C)[C@]1(C(=O)N(CC[NH+]2CCCCCC2)C2CCC2)C[C@H]1C(=O)[O-]	REAL300004473311	0	59	0.0	-61.61	402.02	11.13	-50.48
CC1=CC(C(=O)[O-])=CC=C1CC(=O)N(CC[NH+]1CCCCCC1)C1CCC1	REAL300004473312	0	59	0.0	-98.11	422.69	12.78	-85.33
O=C([O-])C1=CSC(CC(=O)N(CC[NH+]2CCCCCC2)C2CCC2)=C1	REAL300004473313	0	53	0.0	-88.42	397.53	11.44	-76.98
O=C([O-])C1=CC=C(CC(=O)N(CC[NH+]2CCCCCC2)C2CCC2)C=C1F	REAL300004473314	0	56	0.0	-80.61	410.72	12.14	-68.47
CC1(C)[C@H](C(=O)[O-])[C@@H]1C(=O)N(CC[NH+]1CCCCCC1)C1CCC1	REAL300004473315	0	56	0.0	-65.84	382.05	10.74	-55.10
O=C([O-])C1CCC[N@H+](CC(=O)NC(C2=CC=CC(Cl)=C2)C2=CC=CC=N2)C1	REAL300004473379	0	49	0.0	-45.58	400.21	10.23	-35.35
O=C([O-])C1CCC[N@@H+](CC(=O)NC(C2=CC=CC(Cl)=C2)C2=CC=CC=N2)C1	REAL300004473379	1	49	0.0	-48.99	405.67	10.19	-38.80
O=C([O-])C1=CC=C(C(=O)NC2CC[NH+](CC3CCCC3)CC2)C=C1	REAL300004473442	0	50	0.0	-77.46	377.71	10.03	-67.43
O=C([O-])COC1=CC=CC(C(=O)NC2CC[NH+](CC3CCCC3)CC2)=C1	REAL300004473443	0	54	0.0	-82.11	408.84	10.30	-71.81
O=C([O-])C1=CC=CC(C(=O)NC2CC[NH+](CC3CCCC3)CC2)=C1	REAL300004473444	0	50	0.0	-86.34	378.18	10.03	-76.31
O=C([O-])C1=CC=C(C(=O)NC2CC[NH+](CC3CCCC3)CC2)S1	REAL300004473445	0	47	0.0	-70.65	372.48	9.19	-61.46
O=C([O-])C1=CC=CC(C(=O)NC2CC[NH+](CC3CCCC3)CC2)=N1	REAL300004473446	0	49	0.0	-65.84	376.30	8.30	-57.54
CC(SC1=CC=CC=C1C(=O)NC1CC[NH+](CC2CCCC2)CC1)C(=O)[O-]	REAL300004473447	0	57	0.0	-81.70	430.75	11.80	-69.90
O=C([O-])C1=CC=C(CCC(=O)NC2CC[NH+](CC3CCCC3)CC2)C=C1	REAL300004473448	0	56	0.0	-80.61	423.80	11.50	-69.11
O=C([O-])C1=CC(C(=O)NC2CC[NH+](CC3CCCC3)CC2)=CC=N1	REAL300004473449	0	49	0.0	-88.84	374.27	8.26	-80.58
O=C([O-])C1=CC=C(C=CC(=O)NC2CC[NH+](CC3CCCC3)CC2)C=C1	REAL300004473450	0	54	0.0	-80.64	412.05	11.17	-69.47
O=C([O-])C1=CC(C(=O)NC2CC[NH+](CC3CCCC3)CC2)=CC([N+](=O)[O-])=C1	REAL300004473451	0	52	0.0	-77.05	406.34	10.69	-66.36
O=C([O-])C1=CC(C(=O)NC2CC[NH+](CC3CCCC3)CC2)=CC([N+](=O)[O-])=C1	REAL300004473452	0	52	0.0	-77.05	406.34	10.69	-66.36
O=C([O-])C1=NN(C2=CC=CC=C2)C(C(=O)NC2CC[NH+](CC3CCCC3)CC2)=C1	REAL300004473453	0	57	0.0	-79.48	436.39	11.05	-68.43
O=C([O-])C1=CC=C(C(=O)NC2CC[NH+](CC3CCCC3)CC2)O1	REAL300004473454	0	47	0.0	-66.62	364.61	8.42	-58.20
O=C([O-])C1=CC=CC=C1CCC(=O)NC1CC[NH+](CC2CCCC2)CC1	REAL300004473455	0	56	0.0	-71.69	415.14	11.24	-60.45
CC1=CC(C(=O)NC2CC[NH+](CC3CCCC3)CC2)=CC(C)=C1OCC(=O)[O-]	REAL300004473456	0	60	0.0	-79.51	453.28	11.87	-67.64
O=C([O-])C1=CC(CC(=O)NC2CC[NH+](CC3CCCC3)CC2)=CC=C1	REAL300004473457	0	53	0.0	-83.29	402.41	10.68	-72.61
O=C([O-])C1CCCC(C(=O)NC2CC[NH+](CC3CCCC3)CC2)C1	REAL300004473458	0	56	0.0	-83.69	397.13	10.06	-73.63
O=C([O-])C1=CC=C(C(=O)NC2CC[NH+](CC3CCCC3)CC2)C=N1	REAL300004473459	0	49	0.0	-77.68	373.41	8.20	-69.48
O=C([O-])C1=CC=C(C(=O)NC2CC[NH+](CC3CCCC3)CC2)N=C1	REAL300004473460	0	49	0.0	-68.13	375.13	8.29	-59.84
CC(C)(CC(=O)[O-])CC(=O)NC1CC[NH+](CC2CCCC2)CC1	REAL300004473461	0	55	0.0	-73.64	386.92	9.45	-64.19
O=C([O-])C1=CC=C(C(=O)NC2CC[NH+](CC3CCCC3)CC2)C(F)=C1	REAL300004473462	0	50	0.0	-77.18	382.70	10.10	-67.08
O=C([O-])C1=CN=C(C(=O)NC2CC[NH+](CC3CCCC3)CC2)C=N1	REAL300004473463	0	48	0.0	-70.41	371.17	6.44	-63.97
O=C([O-])[C@H]1CC[C@H](C(=O)NC2CC[NH+](CC3CCCC3)CC2)CC1	REAL300004473464	0	56	0.0	-75.52	402.53	10.22	-65.30
O=C([O-])C1CCC(C(=O)NC2CC[NH+](CC3CCCC3)CC2)CC1	REAL300004473465	0	56	0.0	-76.26	403.87	10.26	-66.00
O=C([O-])C1=CC=C(CC(=O)NC2CC[NH+](CC3CCCC3)CC2)C=C1	REAL300004473466	0	53	0.0	-86.21	402.20	10.66	-75.55
O=C([O-])C1=CN(CC(=O)NC2CC[NH+](CC3CCCC3)CC2)N=N1	REAL300004473467	0	49	0.0	-87.69	379.56	6.68	-81.01
CC1=NC(C(=O)NC2CC[NH+](CC3CCCC3)CC2)=CC=C1C(=O)[O-]	REAL300004473468	0	52	0.0	-68.12	391.39	8.80	-59.32
O=C([O-])C1=CC=C(C(=O)NC2CC[NH+](CC3CCCC3)CC2)C=C1	REAL300004473469	0	50	0.0	-77.46	377.71	10.03	-67.43
O=C([O-])[C@@H]1CC[C@H](C(=O)NC2CC[NH+](CC3CCCC3)CC2)C1	REAL300004473470	0	53	0.0	-80.81	385.11	9.60	-71.21
O=C([O-])CC1=CC=CC(C(=O)NC2CC[NH+](CC3CCCC3)CC2)=C1	REAL300004473471	0	53	0.0	-78.95	399.94	10.79	-68.16
O=C([O-])CC1=C(C(=O)NC2CC[NH+](CC3CCCC3)CC2)C=CO1	REAL300004473472	0	50	0.0	-77.27	380.18	8.94	-68.33
CC1=COC(CC(=O)[O-])=C1C(=O)NC1CC[NH+](CC2CCCC2)CC1	REAL300004473473	0	53	0.0	-62.67	407.48	9.57	-53.10
O=C([O-])C1=CC=NC(C(=O)NC2CC[NH+](CC3CCCC3)CC2)=C1	REAL300004473474	0	49	0.0	-74.04	375.78	8.32	-65.72
O=C([O-])C12CC(C(=O)NC3CC[NH+](CC4CCCC4)CC3)(C1)C2	REAL300004473475	0	51	0.0	-75.22	381.17	9.58	-65.64
O=C([O-])C1(C(=O)NC2CC[NH+](CC3CCCC3)CC2)CCC1	REAL300004473476	0	50	0.0	-59.36	364.54	9.02	-50.34
O=C(CC1CCC(C(=O)[O-])CC1)NC1CC[NH+](CC2CCCC2)CC1	REAL300004473477	0	59	0.0	-80.69	422.33	10.92	-69.77
O=C([O-])C12CCC(C(=O)NC3CC[NH+](CC4CCCC4)CC3)(CC1)C2	REAL300004473478	0	57	0.0	-84.16	411.52	10.38	-73.78
O=C([O-])C12CCC(C(=O)NC3CC[NH+](CC4CCCC4)CC3)(CC1)CC2	REAL300004473479	0	60	0.0	-78.80	421.29	10.93	-67.87
CC(C)(CC(=O)[O-])CC(=O)NC1CC[NH+](CC2CCCC2)CC1	REAL300004473480	0	55	0.0	-73.64	386.92	9.45	-64.19
CC(CC(=O)[O-])CC(=O)NC1CC[NH+](CC2CCCC2)CC1	REAL300004473481	0	52	0.0	-75.70	377.16	9.08	-66.62
O=C([O-])C1=C2N=CC=C(C(=O)NC3CC[NH+](CC4CCCC4)CC3)N2N=C1	REAL300004473482	0	52	0.0	-79.58	399.59	9.33	-70.25
O=C([O-])CC1=C(C(=O)NC2CC[NH+](CC3CCCC3)CC2)NC2=CC=CC=C21	REAL300004473483	0	57	0.0	-82.99	430.33	10.74	-72.25
O=C([O-])C1=CC(C(=O)NC2CC[NH+](CC3CCCC3)CC2)=NO1	REAL300004473484	0	46	0.0	-66.02	359.05	7.60	-58.42
O=C([O-])C1(C(=O)NC2CC[NH+](CC3CCCC3)CC2)CCCC1	REAL300004473485	0	53	0.0	-59.94	382.31	9.71	-50.23
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O=C([O-])COC1=CC=C(C(=O)NC2CC[NH+](CC3CCCC3)CC2)C=C1	REAL300004473492	0	54	0.0	-76.34	408.76	10.32	-66.02
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O=C([O-])CSCCC(=O)NC1CC[NH+](CC2CCCC2)CC1	REAL300004473494	0	50	0.0	-73.25	388.01	9.21	-64.04
O=C([O-])C1=CC=C(C(=O)NC2CC[NH+](CC3CCCC3)CC2)N=C1	REAL300004473495	0	49	0.0	-68.13	375.13	8.29	-59.84
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CC(C)(CCC(=O)[O-])C(=O)NC1CC[NH+](CC2CCCC2)CC1	REAL300004473498	0	55	0.0	-79.63	395.70	9.58	-70.05
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O=C([O-])C1=CC=C(C=CC(=O)NC2CC[NH+](CC3CCCC3)CC2)O1	REAL300004473504	0	51	0.0	-73.26	398.37	9.82	-63.44
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CC1=CC=C(C(=O)NC2CC[NH+](CC3CCCC3)CC2)C=C1C(=O)[O-]	REAL300004473506	0	53	0.0	-85.27	393.73	10.57	-74.70
O=C([O-])C1=CN=CC(C(=O)NC2CC[NH+](CC3CCCC3)CC2)=C1	REAL300004473507	0	49	0.0	-78.53	372.89	8.23	-70.30
CC1=NC=C(C(=O)[O-])C=C1C(=O)NC1CC[NH+](CC2CCCC2)CC1	REAL300004473508	0	52	0.0	-65.23	389.18	8.89	-56.34
O=C([O-])C1=NN(CC(=O)NC2CC[NH+](CC3CCCC3)CC2)C=C1	REAL300004473509	0	50	0.0	-94.04	383.61	8.15	-85.89
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O=C([O-])[C@@H]1CC[C@@H]1C(=O)NC1CC[NH+](CC2CCCC2)CC1	REAL300004473511	0	50	0.0	-73.75	365.71	8.99	-64.76
O=C([O-])CC[C@@H]1CC[C@H](C(=O)NC2CC[NH+](CC3CCCC3)CC2)O1	REAL300004473512	0	57	0.0	-82.96	421.36	9.94	-73.02
O=C(CC[C@@H]1C[C@H](C(=O)[O-])CO1)NC1CC[NH+](CC2CCCC2)CC1	REAL300004473513	0	57	0.0	-74.84	420.56	8.82	-66.02
O=C([O-])[C@@H]1CC[C@@H]1C(=O)NC1CC[NH+](CC2CCCC2)CC1	REAL300004473514	0	50	0.0	-73.75	365.71	8.99	-64.76
CC1=C(C(=O)NC2CC[NH+](CC3CCCC3)CC2)OC(C(=O)[O-])=C1	REAL300004473515	0	50	0.0	-66.92	381.97	9.09	-57.83
O=C([O-])[C@H]1C2C=CC(CC2)[C@H]1C(=O)NC1CC[NH+](CC2CCCC2)CC1	REAL300004473516	0	58	0.0	-64.01	409.09	11.10	-52.91
CC(C)C(C(=O)[O-])C(=O)NC1CC[NH+](CC2CCCC2)CC1	REAL300004473517	0	52	0.0	-59.89	378.63	9.03	-50.86
O=C([O-])[C@@H]1CCCC[C@@H]1C(=O)NC1CC[NH+](CC2CCCC2)CC1	REAL300004473518	0	56	0.0	-77.06	393.54	10.52	-66.54
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O=C([O-])C1(C(=O)NC2CC[NH+](CC3CCCC3)CC2)CC1C1=CC=CC=C1	REAL300004473520	0	57	0.0	-58.96	417.68	12.07	-46.89
O=C([O-])CC1=C(C(=O)NC2CC[NH+](CC3CCCC3)CC2)NC2=CC=CC=C21	REAL300004473521	0	57	0.0	-82.99	430.33	10.74	-72.25
O=C([O-])C1=CN(CC(=O)NC2CC[NH+](CC3CCCC3)CC2)C2=CC=CC=C12	REAL300004473522	0	57	0.0	-93.19	435.77	12.15	-81.04
O=C([O-])C1CC12CC(C(=O)NC1CC[NH+](CC3CCCC3)CC1)C2	REAL300004473523	0	54	0.0	-77.06	398.82	10.34	-66.72
O=C([O-])[C@H]1C[C@@H](C(=O)NC2CC[NH+](CC3CCCC3)CC2)C1	REAL300004473524	0	50	0.0	-76.83	369.82	9.03	-67.80
CC(C)[C@@]1(C(=O)[O-])C[C@@H]1C(=O)NC1CC[NH+](CC2CCCC2)CC1	REAL300004473525	0	56	0.0	-78.62	410.87	10.83	-67.79
CC1=CC=C(C(=O)[O-])C=C1C(=O)NC1CC[NH+](CC2CCCC2)CC1	REAL300004473526	0	53	0.0	-67.00	394.20	10.70	-56.30
CC1(C(=O)[O-])CC(C(=O)NC2CC[NH+](CC3CCCC3)CC2)C1	REAL300004473527	0	53	0.0	-69.87	387.34	9.43	-60.44
O=C([O-])C1=C(C(=O)NC2CC[NH+](CC3CCCC3)CC2)C=CS1	REAL300004473528	0	47	0.0	-81.61	365.63	9.98	-71.63
O=C([O-])C1=NNC(C(=O)NC2CC[NH+](CC3CCCC3)CC2)=C1	REAL300004473529	0	47	0.0	-81.89	362.05	6.45	-75.44
CC1=C(C(=O)[O-])C=NC=C1C(=O)NC1CC[NH+](CC2CCCC2)CC1	REAL300004473530	0	52	0.0	-76.19	383.85	8.80	-67.39
CCCC(C(=O)[O-])C(=O)NC1CC[NH+](CC2CCCC2)CC1	REAL300004473531	0	52	0.0	-60.12	384.05	9.25	-50.87
CC1=CC(C(=O)[O-])=CC=C1C(=O)NC1CC[NH+](CC2CCCC2)CC1	REAL300004473532	0	53	0.0	-77.45	394.20	10.70	-66.75
O=C([O-])C1=CC=C(C(=O)NC2CC[NH+](CC3CCCC3)CC2)C(Cl)=C1	REAL300004473533	0	50	0.0	-75.78	390.66	10.54	-65.24
O=C([O-])C1CC2(C1)CC(C(=O)NC1CC[NH+](CC3CCCC3)CC1)C2	REAL300004473534	0	57	0.0	-78.22	418.68	10.88	-67.34
COC1=CC(C(=O)[O-])=NC(C(=O)NC2CC[NH+](CC3CCCC3)CC2)=C1	REAL300004473535	0	53	0.0	-63.95	406.03	7.62	-56.33
CN1C(C(=O)[O-])=CC=C1C(=O)NC1CC[NH+](CC2CCCC2)CC1	REAL300004473536	0	51	0.0	-77.14	380.87	9.23	-67.91
O=C([O-])C1(C(=O)NC2CC[NH+](CC3CCCC3)CC2)CC=CC1	REAL300004473537	0	51	0.0	-62.20	375.22	9.39	-52.81
O=C([O-])CCC1=CC=C(C(=O)NC2CC[NH+](CC3CCCC3)CC2)C=C1	REAL300004473538	0	56	0.0	-76.03	421.30	11.60	-64.43
CC1=NNC(C(=O)NC2CC[NH+](CC3CCCC3)CC2)=C1C(=O)[O-]	REAL300004473539	0	50	0.0	-78.54	373.74	7.84	-70.70
O=C([O-])CC1(CC(=O)NC2CC[NH+](CC3CCCC3)CC2)CC1	REAL300004473540	0	53	0.0	-66.57	389.73	9.77	-56.80
O=C([O-])C1C(F)(F)C12CC(C(=O)NC1CC[NH+](CC3CCCC3)CC1)C2	REAL300004473541	0	54	0.0	-74.52	412.25	10.53	-63.99
O=C([O-])C1=NC(C(=O)NC2CC[NH+](CC3CCCC3)CC2)=CS1	REAL300004473542	0	46	0.0	-63.18	367.40	7.17	-56.01
C[C@]1(C(=O)NC2CC[NH+](CC3CCCC3)CC2)C[C@H]1C(=O)[O-]	REAL300004473543	0	50	0.0	-59.32	373.65	9.09	-50.23
CC1=C(C(=O)NC2CC[NH+](CC3CCCC3)CC2)C=C(C(=O)[O-])S1	REAL300004473544	0	50	0.0	-67.81	387.44	9.87	-57.94
O=C([O-])C1=CC2=C(S1)SC(C(=O)NC1CC[NH+](CC3CCCC3)CC1)=C2	REAL300004473545	0	50	0.0	-78.03	407.54	10.60	-67.43
COC1=CC(C(=O)[O-])=C(Cl)C(C(=O)NC2CC[NH+](CC3CCCC3)CC2)=C1	REAL300004473546	0	54	0.0	-79.19	415.44	9.71	-69.48
CC1=C(C(=O)[O-])C=CC(F)=C1C(=O)NC1CC[NH+](CC2CCCC2)CC1	REAL300004473547	0	53	0.0	-69.88	405.96	10.42	-59.46
O=C([O-])C1=C2C=C(C(=O)NC3CC[NH+](CC4CCCC4)CC3)SC2=CC=C1	REAL300004473548	0	53	0.0	-84.74	413.35	11.30	-73.44
O=C([O-])C1=NC=CC=C1CCC(=O)NC1CC[NH+](CC2CCCC2)CC1	REAL300004473549	0	55	0.0	-77.80	411.30	9.48	-68.32
O=C([O-])C12CC(C(=O)NC3CC[NH+](CC4CCCC4)CC3)(C1)OC2	REAL300004473550	0	52	0.0	-70.73	387.38	7.57	-63.16
O=C([O-])C1=CC=C(/C=C/C(=O)NC2CC[NH+](CC3CCCC3)CC2)C=C1	REAL300004473551	0	54	0.0	-80.35	412.70	11.21	-69.14
CC1CC1(C(=O)[O-])C(=O)NC1CC[NH+](CC2CCCC2)CC1	REAL300004473552	0	50	0.0	-55.46	363.98	9.11	-46.35
O=C([O-])C1(C(=O)NC2CC[NH+](CC3CCCC3)CC2)CC2(CCC2)C1	REAL300004473553	0	57	0.0	-61.40	413.17	10.70	-50.70
CN1N=CC(C(=O)[O-])=C1C(=O)NC1CC[NH+](CC2CCCC2)CC1	REAL300004473554	0	50	0.0	-75.27	384.08	7.46	-67.81
O=C([O-])C1=CSC2=C1NC(C(=O)NC1CC[NH+](CC3CCCC3)CC1)=C2	REAL300004473555	0	51	0.0	-69.03	403.35	9.04	-59.99
O=C([O-])C1=CC2=C(C=C(C(=O)NC3CC[NH+](CC4CCCC4)CC3)N2)S1	REAL300004473556	0	51	0.0	-78.70	403.54	9.18	-69.52
O=C([O-])C1=COC2=C1NC(C(=O)NC1CC[NH+](CC3CCCC3)CC1)=C2	REAL300004473557	0	51	0.0	-70.61	394.71	8.18	-62.43
CC1=C(C(=O)[O-])C=CC=C1C(=O)NC1CC[NH+](CC2CCCC2)CC1	REAL300004473558	0	53	0.0	-83.27	387.88	10.59	-72.68
O=C([O-])C1=CC=C(C=CC(=O)NC2CC[NH+](CC3CCCC3)CC2)C=N1	REAL300004473559	0	53	0.0	-82.10	408.02	9.43	-72.67
C=C1CCC1(C(=O)[O-])C(=O)NC1CC[NH+](CC2CCCC2)CC1	REAL300004473560	0	51	0.0	-60.59	378.05	9.46	-51.13
O=C([O-])C1=CSC(C(=O)NC2CC[NH+](CC3CCCC3)CC2)=C1	REAL300004473561	0	47	0.0	-81.55	371.40	9.04	-72.51
O=C([O-])[C@H]1[C@@H]2CC[C@@H](O2)[C@H]1C(=O)NC1CC[NH+](CC2CCCC2)CC1	REAL300004473562	0	55	0.0	-70.71	396.79	8.89	-61.82
O=C([O-])C1=CC=CC2=C(C(=O)NC3CC[NH+](CC4CCCC4)CC3)C=CC=C12	REAL300004473563	0	56	0.0	-83.85	413.73	12.10	-71.75
CC(C)[C@]1(C(=O)NC2CC[NH+](CC3CCCC3)CC2)C[C@H]1C(=O)[O-]	REAL300004473564	0	56	0.0	-68.91	405.28	10.17	-58.74
CC1=CC(C(=O)[O-])=CC=C1CC(=O)NC1CC[NH+](CC2CCCC2)CC1	REAL300004473565	0	56	0.0	-86.74	419.14	11.16	-75.58
O=C([O-])C1=CSC(CC(=O)NC2CC[NH+](CC3CCCC3)CC2)=C1	REAL300004473566	0	50	0.0	-83.00	393.75	9.80	-73.20
O=C([O-])C1=CC=C(CC(=O)NC2CC[NH+](CC3CCCC3)CC2)C=C1F	REAL300004473567	0	53	0.0	-88.87	406.94	10.72	-78.15
CC1(C)[C@H](C(=O)[O-])[C@@H]1C(=O)NC1CC[NH+](CC2CCCC2)CC1	REAL300004473568	0	53	0.0	-69.43	384.40	9.56	-59.87
O=C([O-])C1=C2CCCCC2=C(C(=O)NC2CC[NH+](CC3CCCC3)CC2)S1	REAL300004473569	0	57	0.0	-71.69	426.74	11.56	-60.13
O=C([O-])C12CCC(C(=O)NC3CC[NH+](CC4CCCC4)CC3)(CC1)CC2	REAL300004473570	0	60	0.0	-78.80	421.29	10.93	-67.87
CCC[NH+]1CCC(NC(=O)C2=CC=CC(OCC(=O)[O-])=C2)CC1	REAL300004473571	0	47	0.0	-81.63	365.91	8.37	-73.26
CCC[NH+]1CCC(NC(=O)C2=CC=CC=C2SC(C)C(=O)[O-])CC1	REAL300004473572	0	50	0.0	-81.37	387.39	9.87	-71.50
CCC[NH+]1CCC(NC(=O)C2=CC=C(OCC(=O)[O-])C(OCC)=C2)CC1	REAL300004473573	0	54	0.0	-80.97	416.90	9.06	-71.91
CCC[NH+]1CCC(NC(=O)CCC2=CC=C(C(=O)[O-])C=C2)CC1	REAL300004473574	0	49	0.0	-79.20	381.36	9.60	-69.60
CCC[NH+]1CCC(NC(=O)C=CC2=CC=C(C(=O)[O-])C=C2)CC1	REAL300004473575	0	47	0.0	-79.18	369.81	9.31	-69.87
CCC[NH+]1CCC(NC(=O)CNS(=O)(=O)C2=CC=C(C(=O)[O-])C=C2)CC1	REAL300004473576	0	51	0.0	-77.81	413.55	4.48	-73.33
CCC[NH+]1CCC(NC(=O)C2=CC(C(=O)[O-])=CC([N+](=O)[O-])=C2)CC1	REAL300004473577	0	45	0.0	-76.01	362.98	8.76	-67.25
CCC[NH+]1CCC(NC(=O)C2=CC(C(=O)[O-])=CC([N+](=O)[O-])=C2)CC1	REAL300004473578	0	45	0.0	-76.01	362.98	8.76	-67.25
CCC[NH+]1CCC(NC(=O)C2=CC=C(N3N=CC(C(=O)[O-])=C3C)C=C2)CC1	REAL300004473579	0	53	0.0	-81.14	409.82	9.67	-71.47
CCC[NH+]1CCC(NC(=O)C2=CC(C(=O)[O-])=NN2C2=CC=CC=C2)CC1	REAL300004473580	0	50	0.0	-89.07	392.54	9.68	-79.39
CCC[NH+]1CCC(NC(=O)CCC2=CC=CC=C2C(=O)[O-])CC1	REAL300004473581	0	49	0.0	-70.54	372.25	9.31	-61.23
CCC[NH+]1CCC(NC(=O)C2=CC(C)=C(OCC(=O)[O-])C(C)=C2)CC1	REAL300004473582	0	53	0.0	-77.81	409.92	9.95	-67.86
CCC[NH+]1CCC(NC(=O)CC2=CC=CC(C(=O)[O-])=C2)CC1	REAL300004473583	0	46	0.0	-82.04	359.52	8.76	-73.28
CCC[NH+]1CCC(NC(=O)C2=CC=C(C(=O)[O-])C=C2F)CC1	REAL300004473584	0	43	0.0	-76.17	339.35	8.17	-68.00
CCC[NH+]1CCC(NC(=O)CC2=CC=C(C(=O)[O-])C=C2)CC1	REAL300004473585	0	46	0.0	-84.97	359.50	8.77	-76.20
CCC[NH+]1CCC(NC(=O)C2=CC=C(C(=O)[O-])C(C)=N2)CC1	REAL300004473586	0	45	0.0	-66.76	348.50	6.88	-59.88
CCC[NH+]1CCC(NC(=O)C2=CC(Br)=CC(C(=O)[O-])=C2)CC1	REAL300004473587	0	43	0.0	-77.70	356.57	8.73	-68.97
CCC[NH+]1CCC(NC(=O)C2=CC=CC(CC(=O)[O-])=C2)CC1	REAL300004473588	0	46	0.0	-78.07	357.01	8.86	-69.21
CCC[NH+]1CCC(NC(=O)C2=CC=CC=C2C2=CC=CC=C2C(=O)[O-])CC1	REAL300004473589	0	53	0.0	-71.17	400.89	11.46	-59.71
CCC[NH+]1CCC(NC(=O)C2=C(CC(=O)[O-])OC=C2C)CC1	REAL300004473590	0	46	0.0	-76.14	364.12	7.64	-68.50
CCC[NH+]1CCC(NC(=O)CC2CCC(C(=O)[O-])CC2)CC1	REAL300004473591	0	52	0.0	-78.89	380.10	9.05	-69.84
CCC[NH+]1CCC(NC(=O)C23CCC(C(=O)[O-])(CC2)C3)CC1	REAL300004473592	0	50	0.0	-82.81	368.79	8.47	-74.34
CCC[NH+]1CCC(NC(=O)C23CCC(C(=O)[O-])(CC2)CC3)CC1	REAL300004473593	0	53	0.0	-77.58	378.39	9.01	-68.57
CCC[NH+]1CCC(NC(=O)C2=CC=NC3=C(C(=O)[O-])C=NN32)CC1	REAL300004473594	0	45	0.0	-78.06	356.69	7.40	-70.66
CCC[NH+]1CCC(NC(=O)C2=C(CC(=O)[O-])C3=CC=CC=C3N2)CC1	REAL300004473595	0	50	0.0	-81.77	386.98	8.81	-72.96
CCC[NH+]1CCC(NC(=O)CC2CCCC3=CC=C(C(=O)[O-])C=C32)CC1	REAL300004473596	0	56	0.0	-74.79	413.74	10.99	-63.80
CCC[NH+]1CCC(NC(=O)C2=CC=C(C=CC(=O)[O-])O2)CC1	REAL300004473597	0	44	0.0	-68.53	354.39	7.69	-60.84
CCC[NH+]1CCC(NC(=O)C2(C(=O)[O-])CC3(CCC3)C2)CC1	REAL300004473598	0	50	0.0	-60.48	370.92	8.84	-51.64
CCC[NH+]1CCC(NC(=O)C2=CC=C(OCC(=O)[O-])C=C2)CC1	REAL300004473599	0	47	0.0	-74.99	365.83	8.40	-66.59
CCC[NH+]1CCC(NC(=O)C2CC(C(=O)[O-])=NN2C2=CC=CC=C2)CC1	REAL300004473600	0	52	0.0	-82.42	403.46	8.69	-73.73
CCC[NH+]1CCC(NC(=O)C2=CC=C(CC(=O)[O-])C=C2)CC1	REAL300004473601	0	46	0.0	-72.67	357.01	8.87	-63.80
CCC[NH+]1CCC(NC(=O)C2=CC=C(C=CC(=O)[O-])C=C2)CC1	REAL300004473602	0	47	0.0	-76.86	366.90	9.39	-67.47
CCC[NH+]1CCC(NC(=O)C=CC2=CC(C(=O)[O-])=CO2)CC1	REAL300004473603	0	44	0.0	-75.65	353.90	7.55	-68.10
CCC[NH+]1CCC(NC(=O)C2=CC=CC=C2CCC(=O)[O-])CC1	REAL300004473604	0	49	0.0	-78.84	369.85	9.64	-69.20
CCC[NH+]1CCC(NC(=O)COCC2=C(C(=O)[O-])N=CO2)CC1	REAL300004473605	0	46	0.0	-84.11	368.06	3.86	-80.25
CCC[NH+]1CCC(NC(=O)C=CC2=CC=C(C(=O)[O-])O2)CC1	REAL300004473606	0	44	0.0	-72.30	355.43	7.89	-64.41
CCC[NH+]1CCC(NC(=O)C2=CC=C(C)C(C(=O)[O-])=C2)CC1	REAL300004473607	0	46	0.0	-84.15	350.82	8.64	-75.51
CCC[NH+]1CCC(NC(=O)C2=CC(C(=O)[O-])=CN=C2C)CC1	REAL300004473608	0	45	0.0	-63.84	346.30	6.96	-56.88
CCC[NH+]1CCC(NC(=O)CCCN2C=CC(C(=O)[O-])=N2)CC1	REAL300004473609	0	49	0.0	-92.08	384.97	7.65	-84.43
CCC[NH+]1CCC(NC(=O)[C@H]2CC[C@@H](CCC(=O)[O-])O2)CC1	REAL300004473610	0	50	0.0	-81.12	378.65	8.05	-73.07
CCC[NH+]1CCC(NC(=O)CC[C@@H]2C[C@H](C(=O)[O-])CO2)CC1	REAL300004473611	0	50	0.0	-73.65	378.09	6.92	-66.73
CCC[NH+]1CCC(NC(=O)[C@@H]2C3C=CC(CC3)[C@@H]2C(=O)[O-])CC1	REAL300004473612	0	51	0.0	-61.89	366.92	9.25	-52.64
CCC[NH+]1CCC(NC(=O)CN2CCCC(C(=O)[O-])C2)CC1	REAL300004473613	1	51	0.0	-76.03	368.99	5.78	-70.25
CCC[NH+]1CCC(NC(=O)C2(C(=O)[O-])CC2C2=CC=CC=C2)CC1	REAL300004473614	0	50	0.0	-58.18	374.78	10.14	-48.04
CCC[NH+]1CCC(NC(=O)C2=C(CC(=O)[O-])C3=CC=CC=C3N2)CC1	REAL300004473615	0	50	0.0	-81.77	386.98	8.81	-72.96
CCC[NH+]1CCC(NC(=O)CN2C=C(C(=O)[O-])C3=CC=CC=C32)CC1	REAL300004473616	0	50	0.0	-94.05	392.85	10.22	-83.83
CCC[NH+]1CCC(NC(=O)C2=CC(C(=O)[O-])=CC=C2C)CC1	REAL300004473617	0	46	0.0	-65.48	350.87	8.78	-56.70
CCC[NH+]1CCC(NC(=O)C2=CN=CC(C(=O)[O-])=C2C)CC1	REAL300004473618	0	45	0.0	-75.41	340.48	6.87	-68.54
CCC[NH+]1CCC(NC(=O)C2=CC=C(C(=O)[O-])C=C2C)CC1	REAL300004473619	0	46	0.0	-76.33	350.85	8.77	-67.56
CCC[NH+]1CCC(NC(=O)C2=CC=C(C(=O)[O-])C=C2Cl)CC1	REAL300004473620	0	43	0.0	-74.72	347.31	8.61	-66.11
CCC[NH+]1CCC(NC(=O)C2CC3(CC(C(=O)[O-])C3)C2)CC1	REAL300004473621	0	50	0.0	-76.85	376.23	8.98	-67.87
CCC[NH+]1CCC(NC(=O)C2=CC(OC)=CC(C(=O)[O-])=N2)CC1	REAL300004473622	0	46	0.0	-62.52	362.68	5.69	-56.83
CCC[NH+]1CCC(NC(=O)C2=CC=C(CCC(=O)[O-])C=C2)CC1	REAL300004473623	0	49	0.0	-74.36	378.40	9.68	-64.68
CCC[NH+]1CCC(NC(=O)C2CC3(C2)C(C(=O)[O-])C3(F)F)CC1	REAL300004473624	0	47	0.0	-74.37	368.90	8.60	-65.77
CCC[NH+]1CCC(NC(=O)C2=C(C)SC(C(=O)[O-])=C2)CC1	REAL300004473625	0	43	0.0	-66.23	345.26	7.96	-58.27
CCC[NH+]1CCC(NC(=O)C2=CC3=C(SC(C(=O)[O-])=C3)S2)CC1	REAL300004473626	0	43	0.0	-76.62	364.64	8.67	-67.95
CCC[NH+]1CCC(NC(=O)C2=CC(OC)=CC(C(=O)[O-])=C2Cl)CC1	REAL300004473627	0	47	0.0	-77.91	372.54	7.78	-70.13
CCC[NH+]1CCC(NC(=O)C2=C(F)C=CC(C(=O)[O-])=C2C)CC1	REAL300004473628	0	46	0.0	-67.47	358.75	8.39	-59.08
CCC[NH+]1CCC(NC(=O)C2=CC3=C(C(=O)[O-])C=CC=C3S2)CC1	REAL300004473629	0	46	0.0	-83.36	370.00	9.37	-73.99
CCC[NH+]1CCC(NC(=O)CCC2=CC=CN=C2C(=O)[O-])CC1	REAL300004473630	0	48	0.0	-76.94	368.40	7.55	-69.39
CCC[NH+]1CCC(NC(=O)/C=C/C2=CC=C(C(=O)[O-])C=C2)CC1	REAL300004473631	0	47	0.0	-79.26	369.35	9.28	-69.98
CCC[NH+]1CCC(NC(=O)C2(C(=O)[O-])CC3(CCC3)C2)CC1	REAL300004473632	0	50	0.0	-60.48	370.92	8.84	-51.64
CCC[NH+]1CCC(NC(=O)C2=CC3=C(N2)C(C(=O)[O-])=CS3)CC1	REAL300004473633	0	44	0.0	-67.46	360.00	7.11	-60.35
CCC[NH+]1CCC(NC(=O)C2=CC3=C(C=C(C(=O)[O-])S3)N2)CC1	REAL300004473634	0	44	0.0	-77.44	360.19	7.26	-70.18
CCC[NH+]1CCC(NC(=O)C2=CC3=C(N2)C(C(=O)[O-])=CO3)CC1	REAL300004473635	0	44	0.0	-68.98	351.36	6.25	-62.73
CCC[NH+]1CCC(NC(=O)C2=CC=CC(C(=O)[O-])=C2C)CC1	REAL300004473636	0	46	0.0	-82.01	344.99	8.66	-73.35
CCC[NH+]1CCC(NC(=O)C=CC2=CC=C(C(=O)[O-])N=C2)CC1	REAL300004473637	0	46	0.0	-80.71	365.58	7.53	-73.18
CCC[NH+]1CCC(NC(=O)[C@@H]2[C@H]3CC[C@H](O3)[C@@H]2C(=O)[O-])CC1	REAL300004473638	0	48	0.0	-67.11	355.13	6.42	-60.69
CCC[NH+]1CCC(NC(=O)C2=CC=CC3=C(C(=O)[O-])C=CC=C23)CC1	REAL300004473639	0	49	0.0	-82.53	370.83	10.17	-72.36
CCC[NH+]1CCC(NC(=O)CC2=CC=C(C(=O)[O-])C=C2C)CC1	REAL300004473640	0	49	0.0	-86.45	376.21	9.23	-77.22
CCC[NH+]1CCC(NC(=O)CC2=CC(C(=O)[O-])=CS2)CC1	REAL300004473641	0	43	0.0	-82.05	351.04	7.91	-74.14
CCC[NH+]1CCC(NC(=O)CC2=CC=C(C(=O)[O-])C(F)=C2)CC1	REAL300004473642	0	46	0.0	-87.76	364.06	8.79	-78.97
CCC[NH+]1CCC(NC(=O)C2=C3CCCCC3=C(C(=O)[O-])S2)CC1	REAL300004473643	0	50	0.0	-70.43	383.83	9.63	-60.80
CCC[NH+]1CCC(NC(=O)C23CCC(C(=O)[O-])(CC2)CC3)CC1	REAL300004473644	0	53	0.0	-77.58	378.39	9.01	-68.57
CC(C)OC1=CC(CNC(=O)C[N@@H+]2CCCC(C(=O)[O-])C2)=CC=N1	REAL300004473721	0	49	0.0	-50.05	379.58	5.97	-44.08
CC(C)OC1=CC(CNC(=O)C[N@H+]2CCCC(C(=O)[O-])C2)=CC=N1	REAL300004473721	1	49	0.0	-51.16	385.78	5.99	-45.17
O=C([O-])C1CCC[N@H+](CC(=O)NCC2=CC=C(N3CCCS3(=O)=O)C=C2)C1	REAL300004473833	0	52	0.0	-57.85	405.20	5.46	-52.39
O=C([O-])C1CCC[N@@H+](CC(=O)NCC2=CC=C(N3CCCS3(=O)=O)C=C2)C1	REAL300004473833	1	52	0.0	-58.64	407.11	5.91	-52.73
CCCC[N@H+](C)CC(C)NC(=O)C1=CC=CC(OCC(=O)[O-])=C1	REAL300004473866	0	49	0.0	-84.39	383.62	9.17	-75.22
CCCC[N@@H+](C)CC(C)NC(=O)C1=CC=CC(OCC(=O)[O-])=C1	REAL300004473866	1	49	0.0	-84.51	383.52	9.16	-75.35
CCCC[N@H+](C)CC(C)NC(=O)C1=CC=CC=C1SC(C)C(=O)[O-]	REAL300004473867	0	52	0.0	-79.47	407.28	10.71	-68.76
CCCC[N@@H+](C)CC(C)NC(=O)C1=CC=CC=C1SC(C)C(=O)[O-]	REAL300004473867	1	52	0.0	-82.31	407.31	10.72	-71.59
CCCC[N@H+](C)CC(C)NC(=O)C1=CC=C(OCC(=O)[O-])C(OCC)=C1	REAL300004473868	0	56	0.0	-82.21	434.62	9.85	-72.36
CCCC[N@@H+](C)CC(C)NC(=O)C1=CC=C(OCC(=O)[O-])C(OCC)=C1	REAL300004473868	1	56	0.0	-82.38	434.51	9.85	-72.53
CCCC[N@H+](C)CC(C)NC(=O)CCC1=CC=C(C(=O)[O-])C=C1	REAL300004473869	0	51	0.0	-80.61	398.51	10.35	-70.26
CCCC[N@@H+](C)CC(C)NC(=O)CCC1=CC=C(C(=O)[O-])C=C1	REAL300004473869	1	51	0.0	-80.61	398.51	10.34	-70.27
CCCC[N@H+](C)CC(C)NC(=O)C=CC1=CC=C(C(=O)[O-])C=C1	REAL300004473870	0	49	0.0	-80.75	386.96	10.04	-70.71
CCCC[N@@H+](C)CC(C)NC(=O)C=CC1=CC=C(C(=O)[O-])C=C1	REAL300004473870	1	49	0.0	-80.74	386.96	10.04	-70.70
CCCC[N@H+](C)CC(C)NC(=O)CNS(=O)(=O)C1=CC=C(C(=O)[O-])C=C1	REAL300004473871	0	53	0.0	-77.61	431.26	5.27	-72.34
CCCC[N@@H+](C)CC(C)NC(=O)CNS(=O)(=O)C1=CC=C(C(=O)[O-])C=C1	REAL300004473871	1	53	0.0	-77.73	431.17	5.25	-72.48
CCCC[N@H+](C)CC(C)NC(=O)C1=CC(C(=O)[O-])=CC([N+](=O)[O-])=C1	REAL300004473872	0	47	0.0	-78.98	380.70	9.55	-69.43
CCCC[N@@H+](C)CC(C)NC(=O)C1=CC(C(=O)[O-])=CC([N+](=O)[O-])=C1	REAL300004473872	1	47	0.0	-61.10	380.61	9.53	-51.57
CCCC[N@H+](C)CC(C)NC(=O)C1=CC(C(=O)[O-])=CC([N+](=O)[O-])=C1	REAL300004473873	0	47	0.0	-78.98	380.70	9.55	-69.43
CCCC[N@@H+](C)CC(C)NC(=O)C1=CC(C(=O)[O-])=CC([N+](=O)[O-])=C1	REAL300004473873	1	47	0.0	-61.10	380.61	9.53	-51.57
CCCC[N@H+](C)CC(C)NC(=O)C1=CC=C(N2N=CC(C(=O)[O-])=C2C)C=C1	REAL300004473874	0	55	0.0	-83.77	427.53	10.46	-73.31
CCCC[N@@H+](C)CC(C)NC(=O)C1=CC=C(N2N=CC(C(=O)[O-])=C2C)C=C1	REAL300004473874	1	55	0.0	-83.73	427.43	10.42	-73.31
CCCC[N@H+](C)CC(C)NC(=O)C1=CC(C(=O)[O-])=NN1C1=CC=CC=C1	REAL300004473875	0	52	0.0	-74.66	410.33	9.83	-64.83
CCCC[N@@H+](C)CC(C)NC(=O)C1=CC(C(=O)[O-])=NN1C1=CC=CC=C1	REAL300004473875	1	52	0.0	-77.82	408.80	9.51	-68.31
CCCC[N@H+](C)CC(C)NC(=O)CCC1=CC=CC=C1C(=O)[O-]	REAL300004473876	0	51	0.0	-72.17	389.10	10.06	-62.11
CCCC[N@@H+](C)CC(C)NC(=O)CCC1=CC=CC=C1C(=O)[O-]	REAL300004473876	1	51	0.0	-63.35	389.69	10.13	-53.22
CCCC[N@H+](C)CC(C)NC(=O)C1=CC(C)=C(OCC(=O)[O-])C(C)=C1	REAL300004473877	0	55	0.0	-79.62	427.64	10.72	-68.90
CCCC[N@@H+](C)CC(C)NC(=O)C1=CC(C)=C(OCC(=O)[O-])C(C)=C1	REAL300004473877	1	55	0.0	-79.65	427.54	10.73	-68.92
CCCC[N@H+](C)CC(C)NC(=O)CC1=CC=CC(C(=O)[O-])=C1	REAL300004473878	0	48	0.0	-81.21	377.12	9.53	-71.68
CCCC[N@@H+](C)CC(C)NC(=O)CC1=CC=CC(C(=O)[O-])=C1	REAL300004473878	1	48	0.0	-82.85	377.11	9.55	-73.30
CCCC[N@H+](C)CC(C)NC(=O)C1=CC=C(C(=O)[O-])C=C1F	REAL300004473879	0	45	0.0	-77.39	356.96	8.93	-68.46
CCCC[N@@H+](C)CC(C)NC(=O)C1=CC=C(C(=O)[O-])C=C1F	REAL300004473879	1	45	0.0	-77.82	356.96	8.96	-68.86
CCCC[N@H+](C)CC(C)NC(=O)CC1=CC=C(C(=O)[O-])C=C1	REAL300004473880	0	48	0.0	-89.03	377.21	9.56	-79.47
CCCC[N@@H+](C)CC(C)NC(=O)CC1=CC=C(C(=O)[O-])C=C1	REAL300004473880	1	48	0.0	-88.61	377.12	9.53	-79.08
CCCC[N@H+](C)CC(C)NC(=O)C1=CC=C(C(=O)[O-])C(C)=N1	REAL300004473881	0	47	0.0	-64.40	366.11	7.64	-56.76
CCCC[N@@H+](C)CC(C)NC(=O)C1=CC=C(C(=O)[O-])C(C)=N1	REAL300004473881	1	47	0.0	-64.63	366.36	7.66	-56.97
CCCC[N@H+](C)CC(C)NC(=O)C1=CC(Br)=CC(C(=O)[O-])=C1	REAL300004473882	0	45	0.0	-79.63	373.82	9.50	-70.13
CCCC[N@@H+](C)CC(C)NC(=O)C1=CC(Br)=CC(C(=O)[O-])=C1	REAL300004473882	1	45	0.0	-79.76	373.72	9.50	-70.26
CCCC[N@H+](C)CC(C)NC(=O)C1=CC=CC(CC(=O)[O-])=C1	REAL300004473883	0	48	0.0	-78.04	374.63	9.62	-68.42
CCCC[N@@H+](C)CC(C)NC(=O)C1=CC=CC(CC(=O)[O-])=C1	REAL300004473883	1	48	0.0	-79.17	374.64	9.65	-69.52
CCCC[N@H+](C)CC(C)NC(=O)C1=CC=CC=C1C1=CC=CC=C1C(=O)[O-]	REAL300004473884	0	55	0.0	-62.83	418.49	12.23	-50.60
CCCC[N@@H+](C)CC(C)NC(=O)C1=CC=CC=C1C1=CC=CC=C1C(=O)[O-]	REAL300004473884	1	55	0.0	-66.35	418.50	12.25	-54.10
CCCC[N@H+](C)CC(C)NC(=O)C1=C(CC(=O)[O-])OC=C1C	REAL300004473885	0	48	0.0	-77.23	381.73	8.40	-68.83
CCCC[N@@H+](C)CC(C)NC(=O)C1=C(CC(=O)[O-])OC=C1C	REAL300004473885	1	48	0.0	-77.78	381.73	8.42	-69.36
CCCC[N@H+](C)CC(C)NC(=O)CC1CCC(C(=O)[O-])CC1	REAL300004473886	0	54	0.0	-82.73	397.34	9.82	-72.91
CCCC[N@@H+](C)CC(C)NC(=O)CC1CCC(C(=O)[O-])CC1	REAL300004473886	1	54	0.0	-82.69	397.25	9.82	-72.87
CCCC[N@H+](C)CC(C)NC(=O)C12CCC(C(=O)[O-])(CC1)C2	REAL300004473887	0	52	0.0	-85.59	386.41	9.25	-76.34
CCCC[N@@H+](C)CC(C)NC(=O)C12CCC(C(=O)[O-])(CC1)C2	REAL300004473887	1	52	0.0	-86.41	386.54	9.28	-77.13
CCCC[N@H+](C)CC(C)NC(=O)C12CCC(C(=O)[O-])(CC1)CC2	REAL300004473888	0	55	0.0	-79.44	396.01	9.75	-69.69
CCCC[N@@H+](C)CC(C)NC(=O)C12CCC(C(=O)[O-])(CC1)CC2	REAL300004473888	1	55	0.0	-79.50	396.00	9.76	-69.74
CCCC[N@H+](C)CC(C)NC(=O)C1=CC=NC2=C(C(=O)[O-])C=NN21	REAL300004473889	0	47	0.0	-73.37	374.40	8.20	-65.17
CCCC[N@@H+](C)CC(C)NC(=O)C1=CC=NC2=C(C(=O)[O-])C=NN21	REAL300004473889	1	47	0.0	-73.28	374.30	8.19	-65.09
CCCC[N@H+](C)CC(C)NC(=O)C1=C(CC(=O)[O-])C2=CC=CC=C2N1	REAL300004473890	0	52	0.0	-83.69	404.59	9.57	-74.12
CCCC[N@@H+](C)CC(C)NC(=O)C1=C(CC(=O)[O-])C2=CC=CC=C2N1	REAL300004473890	1	52	0.0	-83.83	404.60	9.58	-74.25
CCCC[N@H+](C)CC(C)NC(=O)CC1CCCC2=CC=C(C(=O)[O-])C=C21	REAL300004473891	0	58	0.0	-69.91	431.36	11.75	-58.16
CCCC[N@@H+](C)CC(C)NC(=O)CC1CCCC2=CC=C(C(=O)[O-])C=C21	REAL300004473891	1	58	0.0	-75.05	431.53	11.76	-63.29
CCCC[N@H+](C)CC(C)NC(=O)C1=CC=C(C=CC(=O)[O-])O1	REAL300004473892	0	46	0.0	-65.47	372.00	8.45	-57.02
CCCC[N@@H+](C)CC(C)NC(=O)C1=CC=C(C=CC(=O)[O-])O1	REAL300004473892	1	46	0.0	-65.22	371.99	8.46	-56.76
CCCC[N@H+](C)CC(C)NC(=O)C1(C(=O)[O-])CC2(CCC2)C1	REAL300004473893	0	52	0.0	-54.68	383.58	9.56	-45.12
CCCC[N@@H+](C)CC(C)NC(=O)C1(C(=O)[O-])CC2(CCC2)C1	REAL300004473893	1	52	0.0	-56.65	388.14	9.61	-47.04
CCCC[N@H+](C)CC(C)NC(=O)C1=CC=C(OCC(=O)[O-])C=C1	REAL300004473894	0	49	0.0	-76.54	383.45	9.15	-67.39
CCCC[N@@H+](C)CC(C)NC(=O)C1=CC=C(OCC(=O)[O-])C=C1	REAL300004473894	1	49	0.0	-76.78	383.44	9.19	-67.59
CCCC[N@H+](C)CC(C)NC(=O)C1CC(C(=O)[O-])=NN1C1=CC=CC=C1	REAL300004473895	0	54	0.0	-88.51	420.66	9.45	-79.06
CCCC[N@@H+](C)CC(C)NC(=O)C1CC(C(=O)[O-])=NN1C1=CC=CC=C1	REAL300004473895	1	54	0.0	-89.17	420.62	9.44	-79.73
CCCC[N@H+](C)CC(C)NC(=O)[C@H]1C[C@@H](C)[C@H](C(=O)[O-])O1	REAL300004473896	0	49	0.0	-84.37	374.84	8.39	-75.98
CCCC[N@@H+](C)CC(C)NC(=O)[C@H]1C[C@@H](C)[C@H](C(=O)[O-])O1	REAL300004473896	1	49	0.0	-83.80	374.81	8.37	-75.43
CCCC[N@H+](C)CC(C)NC(=O)C1=CC=C(CC(=O)[O-])C=C1	REAL300004473897	0	48	0.0	-73.96	374.72	9.67	-64.29
CCCC[N@@H+](C)CC(C)NC(=O)C1=CC=C(CC(=O)[O-])C=C1	REAL300004473897	1	48	0.0	-73.74	374.62	9.63	-64.11
CCCC[N@H+](C)CC(C)NC(=O)C1=CC=C(C=CC(=O)[O-])C=C1	REAL300004473898	0	49	0.0	-78.41	384.52	10.14	-68.27
CCCC[N@@H+](C)CC(C)NC(=O)C1=CC=C(C=CC(=O)[O-])C=C1	REAL300004473898	1	49	0.0	-78.39	384.52	10.15	-68.24
CCCC[N@H+](C)CC(C)NC(=O)C=CC1=CC(C(=O)[O-])=CO1	REAL300004473899	0	46	0.0	-76.42	371.50	8.30	-68.12
CCCC[N@@H+](C)CC(C)NC(=O)C=CC1=CC(C(=O)[O-])=CO1	REAL300004473899	1	46	0.0	-76.84	371.51	8.34	-68.50
CCCC[N@H+](C)CC(C)NC(=O)C1=CC=CC=C1CCC(=O)[O-]	REAL300004473900	0	51	0.0	-80.98	387.43	10.41	-70.57
CCCC[N@@H+](C)CC(C)NC(=O)C1=CC=CC=C1CCC(=O)[O-]	REAL300004473900	1	51	0.0	-80.84	387.43	10.40	-70.44
CCCC[N@H+](C)CC(C)NC(=O)COCC1=C(C(=O)[O-])N=CO1	REAL300004473901	0	48	0.0	-86.57	385.31	4.63	-81.94
CCCC[N@@H+](C)CC(C)NC(=O)COCC1=C(C(=O)[O-])N=CO1	REAL300004473901	1	48	0.0	-82.62	385.21	4.62	-78.00
CCCC[N@H+](C)CC(C)NC(=O)C=CC1=CC=C(C(=O)[O-])O1	REAL300004473902	0	46	0.0	-70.47	373.04	8.66	-61.81
CCCC[N@@H+](C)CC(C)NC(=O)C=CC1=CC=C(C(=O)[O-])O1	REAL300004473902	1	46	0.0	-70.56	373.04	8.69	-61.87
CCCC[N@H+](C)CC(C)NC(=O)C1=CC=C(C)C(C(=O)[O-])=C1	REAL300004473903	0	48	0.0	-88.18	372.36	9.49	-78.69
CCCC[N@@H+](C)CC(C)NC(=O)C1=CC=C(C)C(C(=O)[O-])=C1	REAL300004473903	1	48	0.0	-86.07	368.29	9.44	-76.63
CCCC[N@H+](C)CC(C)NC(=O)C1=CC(C(=O)[O-])=CN=C1C	REAL300004473904	0	47	0.0	-60.25	364.13	7.69	-52.56
CCCC[N@@H+](C)CC(C)NC(=O)C1=CC(C(=O)[O-])=CN=C1C	REAL300004473904	1	47	0.0	-60.46	363.88	7.72	-52.74
CCCC[N@H+](C)CC(C)NC(=O)CCCN1C=CC(C(=O)[O-])=N1	REAL300004473905	0	51	0.0	-94.57	402.22	8.42	-86.15
CCCC[N@@H+](C)CC(C)NC(=O)CCCN1C=CC(C(=O)[O-])=N1	REAL300004473905	1	51	0.0	-97.29	402.12	8.42	-88.87
CCCC[N@H+](C)CC(C)NC(=O)[C@H]1CC[C@@H](CCC(=O)[O-])O1	REAL300004473906	0	52	0.0	-83.77	396.01	8.78	-74.99
CCCC[N@@H+](C)CC(C)NC(=O)[C@H]1CC[C@@H](CCC(=O)[O-])O1	REAL300004473906	1	52	0.0	-84.45	396.05	8.81	-75.64
CCCC[N@H+](C)CC(C)NC(=O)CC[C@@H]1C[C@H](C(=O)[O-])CO1	REAL300004473907	0	52	0.0	-77.02	395.25	7.66	-69.36
CCCC[N@@H+](C)CC(C)NC(=O)CC[C@@H]1C[C@H](C(=O)[O-])CO1	REAL300004473907	1	52	0.0	-76.68	395.10	7.70	-68.98
CCCC[N@H+](C)CC(C)NC(=O)[C@@H]1C2C=CC(CC2)[C@@H]1C(=O)[O-]	REAL300004473908	0	53	0.0	-52.96	382.02	9.48	-43.48
CCCC[N@@H+](C)CC(C)NC(=O)[C@@H]1C2C=CC(CC2)[C@@H]1C(=O)[O-]	REAL300004473908	1	53	0.0	-43.22	377.68	9.74	-33.48
CCCC[N@H+](C)CC(C)NC(=O)CN1CCCC(C(=O)[O-])C1	REAL300004473909	1	53	0.0	-71.94	391.63	6.91	-65.03
CCCC[N@@H+](C)CC(C)NC(=O)CN1CCCC(C(=O)[O-])C1	REAL300004473909	1	53	0.0	-72.54	391.62	6.94	-65.60
CCCC[N@H+](C)CC(C)NC(=O)C1(C(=O)[O-])CC1C1=CC=CC=C1	REAL300004473910	0	52	0.0	-41.51	392.36	10.66	-30.85
CCCC[N@@H+](C)CC(C)NC(=O)C1(C(=O)[O-])CC1C1=CC=CC=C1	REAL300004473910	1	52	0.0	-47.29	397.21	10.63	-36.66
CCCC[N@H+](C)CC(C)NC(=O)C1=C(CC(=O)[O-])C2=CC=CC=C2N1	REAL300004473911	0	52	0.0	-83.69	404.59	9.57	-74.12
CCCC[N@@H+](C)CC(C)NC(=O)C1=C(CC(=O)[O-])C2=CC=CC=C2N1	REAL300004473911	1	52	0.0	-83.83	404.60	9.58	-74.25
CCCC[N@H+](C)CC(C)NC(=O)CN1C=C(C(=O)[O-])C2=CC=CC=C21	REAL300004473912	0	52	0.0	-99.73	410.46	10.98	-88.75
CCCC[N@@H+](C)CC(C)NC(=O)CN1C=C(C(=O)[O-])C2=CC=CC=C21	REAL300004473912	1	52	0.0	-99.71	410.46	11.01	-88.70
CCCC[N@H+](C)CC(C)NC(=O)C1=CC(C(=O)[O-])=CC=C1C	REAL300004473913	0	48	0.0	-60.21	368.48	9.54	-50.67
CCCC[N@@H+](C)CC(C)NC(=O)C1=CC(C(=O)[O-])=CC=C1C	REAL300004473913	1	48	0.0	-60.96	368.49	9.53	-51.43
CCCC[N@H+](C)CC(C)NC(=O)C1=CN=CC(C(=O)[O-])=C1C	REAL300004473914	0	47	0.0	-76.86	358.11	7.63	-69.23
CCCC[N@@H+](C)CC(C)NC(=O)C1=CN=CC(C(=O)[O-])=C1C	REAL300004473914	1	47	0.0	-76.14	358.12	7.63	-68.51
CCCC[N@H+](C)CC(C)NC(=O)C1=CC=C(C(=O)[O-])C=C1C	REAL300004473915	0	48	0.0	-76.79	368.47	9.54	-67.25
CCCC[N@@H+](C)CC(C)NC(=O)C1=CC=C(C(=O)[O-])C=C1C	REAL300004473915	1	48	0.0	-76.36	368.46	9.53	-66.83
CCCC[N@H+](C)CC(C)NC(=O)C1=CC=C(C(=O)[O-])C=C1Cl	REAL300004473916	0	45	0.0	-75.67	364.92	9.37	-66.30
CCCC[N@@H+](C)CC(C)NC(=O)C1=CC=C(C(=O)[O-])C=C1Cl	REAL300004473916	1	45	0.0	-76.03	364.92	9.40	-66.63
CCCC[N@H+](C)CC(C)NC(=O)C1CC2(CC(C(=O)[O-])C2)C1	REAL300004473917	0	52	0.0	-78.76	393.41	9.71	-69.05
CCCC[N@@H+](C)CC(C)NC(=O)C1CC2(CC(C(=O)[O-])C2)C1	REAL300004473917	1	52	0.0	-79.08	393.40	9.74	-69.34
CCCC[N@H+](C)CC(C)NC(=O)C1=CC(OC)=CC(C(=O)[O-])=N1	REAL300004473918	0	48	0.0	-55.64	380.29	6.45	-49.19
CCCC[N@@H+](C)CC(C)NC(=O)C1=CC(OC)=CC(C(=O)[O-])=N1	REAL300004473918	1	48	0.0	-55.50	380.29	6.48	-49.02
CCCC[N@H+](C)CC(C)NC(=O)C1=CC=C(CCC(=O)[O-])C=C1	REAL300004473919	0	51	0.0	-76.24	396.12	10.48	-65.76
CCCC[N@@H+](C)CC(C)NC(=O)C1=CC=C(CCC(=O)[O-])C=C1	REAL300004473919	1	51	0.0	-76.05	396.02	10.44	-65.61
CCCC[N@H+](C)CC(C)NC(=O)C1CC2(C1)C(C(=O)[O-])C2(F)F	REAL300004473920	0	49	0.0	-76.81	386.52	9.37	-67.44
CCCC[N@@H+](C)CC(C)NC(=O)C1CC2(C1)C(C(=O)[O-])C2(F)F	REAL300004473920	1	49	0.0	-77.36	386.51	9.39	-67.97
CCCC[N@H+](C)CC(C)NC(=O)C1=C(C)SC(C(=O)[O-])=C1	REAL300004473921	0	45	0.0	-62.27	361.70	8.70	-53.57
CCCC[N@@H+](C)CC(C)NC(=O)C1=C(C)SC(C(=O)[O-])=C1	REAL300004473921	1	45	0.0	-62.22	361.69	8.73	-53.49
CCCC[N@H+](C)CC(C)NC(=O)C1=CC2=C(SC(C(=O)[O-])=C2)S1	REAL300004473922	0	45	0.0	-77.76	382.35	9.46	-68.30
CCCC[N@@H+](C)CC(C)NC(=O)C1=CC2=C(SC(C(=O)[O-])=C2)S1	REAL300004473922	1	45	0.0	-77.89	382.25	9.46	-68.43
CCCC[N@H+](C)CC(C)NC(=O)C1=CC(OC)=CC(C(=O)[O-])=C1Cl	REAL300004473923	0	49	0.0	-79.14	390.16	8.53	-70.61
CCCC[N@@H+](C)CC(C)NC(=O)C1=CC(OC)=CC(C(=O)[O-])=C1Cl	REAL300004473923	1	49	0.0	-79.97	390.14	8.56	-71.41
CCCC[N@H+](C)CC(C)NC(=O)C1=C(F)C=CC(C(=O)[O-])=C1C	REAL300004473924	0	48	0.0	-65.00	380.23	9.25	-55.75
CCCC[N@@H+](C)CC(C)NC(=O)C1=C(F)C=CC(C(=O)[O-])=C1C	REAL300004473924	1	48	0.0	-66.97	376.58	9.17	-57.80
CCCC[N@H+](C)CC(C)NC(=O)C1=CC2=C(C(=O)[O-])C=CC=C2S1	REAL300004473925	0	48	0.0	-84.19	387.71	10.15	-74.04
CCCC[N@@H+](C)CC(C)NC(=O)C1=CC2=C(C(=O)[O-])C=CC=C2S1	REAL300004473925	1	48	0.0	-84.31	387.61	10.15	-74.16
CCCC[N@H+](C)CC(C)NC(=O)CCC1=CC=CN=C1C(=O)[O-]	REAL300004473926	0	50	0.0	-69.74	386.34	8.37	-61.37
CCCC[N@@H+](C)CC(C)NC(=O)CCC1=CC=CN=C1C(=O)[O-]	REAL300004473926	1	50	0.0	-78.70	385.96	8.31	-70.39
CCCC[N@H+](C)CC(C)NC(=O)/C=C/C1=CC=C(C(=O)[O-])C=C1	REAL300004473927	0	49	0.0	-80.77	387.06	10.08	-70.69
CCCC[N@@H+](C)CC(C)NC(=O)/C=C/C1=CC=C(C(=O)[O-])C=C1	REAL300004473927	1	49	0.0	-80.91	386.96	10.07	-70.84
CCCC[N@H+](C)CC(C)NC(=O)C1(C(=O)[O-])CC2(CCC2)C1	REAL300004473928	0	52	0.0	-54.68	383.58	9.56	-45.12
CCCC[N@@H+](C)CC(C)NC(=O)C1(C(=O)[O-])CC2(CCC2)C1	REAL300004473928	1	52	0.0	-56.65	388.14	9.61	-47.04
CCCC[N@H+](C)CC(C)NC(=O)C1=CC2=C(N1)C(C(=O)[O-])=CS2	REAL300004473929	0	46	0.0	-63.50	377.71	7.90	-55.60
CCCC[N@@H+](C)CC(C)NC(=O)C1=CC2=C(N1)C(C(=O)[O-])=CS2	REAL300004473929	1	46	0.0	-63.72	377.61	7.86	-55.86
CCCC[N@H+](C)CC(C)NC(=O)C1=CC2=C(C=C(C(=O)[O-])S2)N1	REAL300004473930	0	46	0.0	-78.40	377.89	8.04	-70.36
CCCC[N@@H+](C)CC(C)NC(=O)C1=CC2=C(C=C(C(=O)[O-])S2)N1	REAL300004473930	1	46	0.0	-78.44	377.80	8.03	-70.41
CCCC[N@H+](C)CC(C)NC(=O)C1=CC2=C(N1)C(C(=O)[O-])=CO2	REAL300004473931	0	46	0.0	-66.06	368.97	7.01	-59.05
CCCC[N@@H+](C)CC(C)NC(=O)C1=CC2=C(N1)C(C(=O)[O-])=CO2	REAL300004473931	1	46	0.0	-65.99	368.96	7.04	-58.95
CCCC[N@H+](C)CC(C)NC(=O)C1=CC=CC(C(=O)[O-])=C1C	REAL300004473932	0	48	0.0	-84.41	362.59	9.43	-74.98
CCCC[N@@H+](C)CC(C)NC(=O)C1=CC=CC(C(=O)[O-])=C1C	REAL300004473932	1	48	0.0	-83.35	362.59	9.43	-73.92
CCCC[N@H+](C)CC(C)NC(=O)C=CC1=CC=C(C(=O)[O-])N=C1	REAL300004473933	0	48	0.0	-81.78	382.74	8.28	-73.50
CCCC[N@@H+](C)CC(C)NC(=O)C=CC1=CC=C(C(=O)[O-])N=C1	REAL300004473933	1	48	0.0	-81.77	382.74	8.28	-73.49
CCCC[N@H+](C)CC(C)NC(=O)[C@@H]1[C@H]2CC[C@H](O2)[C@@H]1C(=O)[O-]	REAL300004473934	0	50	0.0	-60.67	371.13	6.98	-53.69
CCCC[N@@H+](C)CC(C)NC(=O)[C@@H]1[C@H]2CC[C@H](O2)[C@@H]1C(=O)[O-]	REAL300004473934	1	50	0.0	-52.64	370.89	7.44	-45.20
CCCC[N@H+](C)CC(C)NC(=O)C1=CC=CC2=C(C(=O)[O-])C=CC=C12	REAL300004473935	0	51	0.0	-84.80	388.45	10.94	-73.86
CCCC[N@@H+](C)CC(C)NC(=O)C1=CC=CC2=C(C(=O)[O-])C=CC=C12	REAL300004473935	1	51	0.0	-83.97	388.45	10.95	-73.02
CCCC[N@H+](C)CC(C)NC(=O)CC1=CC=C(C(=O)[O-])C=C1C	REAL300004473936	0	51	0.0	-90.41	393.92	10.03	-80.38
CCCC[N@@H+](C)CC(C)NC(=O)CC1=CC=C(C(=O)[O-])C=C1C	REAL300004473936	1	51	0.0	-91.42	393.82	10.02	-81.40
CCCC[N@H+](C)CC(C)NC(=O)CC1=CC(C(=O)[O-])=CS1	REAL300004473937	0	45	0.0	-86.77	368.73	8.70	-78.07
CCCC[N@@H+](C)CC(C)NC(=O)CC1=CC(C(=O)[O-])=CS1	REAL300004473937	1	45	0.0	-83.34	368.65	8.70	-74.64
CCCC[N@H+](C)CC(C)NC(=O)CC1=CC=C(C(=O)[O-])C(F)=C1	REAL300004473938	0	48	0.0	-91.36	381.66	9.57	-81.79
CCCC[N@@H+](C)CC(C)NC(=O)CC1=CC=C(C(=O)[O-])C(F)=C1	REAL300004473938	1	48	0.0	-91.99	381.65	9.59	-82.40
CCCC[N@H+](C)CC(C)NC(=O)C1=C2CCCCC2=C(C(=O)[O-])S1	REAL300004473939	0	52	0.0	-67.39	401.54	10.41	-56.98
CCCC[N@@H+](C)CC(C)NC(=O)C1=C2CCCCC2=C(C(=O)[O-])S1	REAL300004473939	1	52	0.0	-67.36	401.44	10.42	-56.94
CCCC[N@H+](C)CC(C)NC(=O)C12CCC(C(=O)[O-])(CC1)CC2	REAL300004473940	0	55	0.0	-79.44	396.01	9.75	-69.69
CCCC[N@@H+](C)CC(C)NC(=O)C12CCC(C(=O)[O-])(CC1)CC2	REAL300004473940	1	55	0.0	-79.50	396.00	9.76	-69.74
CN(CC1=CC=CC=C1NC(=O)C[N@@H+]1CCCC(C(=O)[O-])C1)C1=CC=CC=C1	REAL300004474005	0	55	0.0	-50.15	404.23	11.57	-38.58
CN(CC1=CC=CC=C1NC(=O)C[N@H+]1CCCC(C(=O)[O-])C1)C1=CC=CC=C1	REAL300004474005	1	55	0.0	-53.47	405.14	11.98	-41.49
CCOC1=CC=C(C2=CCN(C(=O)C[N@@H+]3CCCC(C(=O)[O-])C3)CC2)C=C1	REAL300004474117	0	55	0.0	-49.57	419.52	11.30	-38.27
CCOC1=CC=C(C2=CCN(C(=O)C[N@H+]3CCCC(C(=O)[O-])C3)CC2)C=C1	REAL300004474117	1	55	0.0	-50.56	419.41	11.32	-39.24
CC(C[N@H+](C)CC1=CC=CC=C1)NC(=O)C1=CC=C(C(=O)[O-])C=C1	REAL300004474165	0	46	0.0	-80.72	368.37	10.27	-70.45
CC(C[N@@H+](C)CC1=CC=CC=C1)NC(=O)C1=CC=C(C(=O)[O-])C=C1	REAL300004474165	1	46	0.0	-80.74	368.37	10.27	-70.47
CC(C[N@H+](C)CC1=CC=CC=C1)NC(=O)C1=CC=CC(OCC(=O)[O-])=C1	REAL300004474166	0	50	0.0	-87.88	399.50	10.55	-77.33
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CC(C[N@H+](C)CC1=CC=CC=C1)NC(=O)C1=CC(C(=O)[O-])=NN1C	REAL300004474219	0	46	0.0	-76.29	370.72	7.93	-68.36
CC(C[N@@H+](C)CC1=CC=CC=C1)NC(=O)C1=CC(C(=O)[O-])=NN1C	REAL300004474219	1	46	0.0	-76.30	370.76	7.92	-68.38
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CC(C[N@@H+](C)CC1=CC=CC=C1)NC(=O)C(C)(C)CCC(=O)[O-]	REAL300004474221	1	51	0.0	-83.60	386.34	9.81	-73.79
CC(C[N@H+](C)CC1=CC=CC=C1)NC(=O)C1=CC=C(CC(=O)[O-])C=C1	REAL300004474222	0	49	0.0	-77.35	390.56	11.05	-66.30
CC(C[N@@H+](C)CC1=CC=CC=C1)NC(=O)C1=CC=C(CC(=O)[O-])C=C1	REAL300004474222	1	49	0.0	-76.36	390.56	11.05	-65.31
CC(C[N@H+](C)CC1=CC=CC=C1)NC(=O)C1=CC=C(C=CC(=O)[O-])C=C1	REAL300004474223	0	50	0.0	-82.44	400.46	11.56	-70.88
CC(C[N@@H+](C)CC1=CC=CC=C1)NC(=O)C1=CC=C(C=CC(=O)[O-])C=C1	REAL300004474223	1	50	0.0	-82.45	400.45	11.56	-70.89
CC(C[N@H+](C)CC1=CC=CC=C1)NC(=O)C=CC1=CC(C(=O)[O-])=CO1	REAL300004474224	0	47	0.0	-79.12	387.54	9.75	-69.37
CC(C[N@@H+](C)CC1=CC=CC=C1)NC(=O)C=CC1=CC(C(=O)[O-])=CO1	REAL300004474224	1	47	0.0	-79.31	387.50	9.71	-69.60
CC(C[N@H+](C)CC1=CC=CC=C1)NC(=O)C1=CC=CC=C1CCC(=O)[O-]	REAL300004474225	0	52	0.0	-81.77	403.40	11.83	-69.94
CC(C[N@@H+](C)CC1=CC=CC=C1)NC(=O)C1=CC=CC=C1CCC(=O)[O-]	REAL300004474225	1	52	0.0	-83.66	403.13	11.79	-71.87
CC(C[N@H+](C)CC1=CC=CC=C1)NC(=O)COCC1=C(C(=O)[O-])N=CO1	REAL300004474226	0	49	0.0	-89.14	401.20	6.01	-83.13
CC(C[N@@H+](C)CC1=CC=CC=C1)NC(=O)COCC1=C(C(=O)[O-])N=CO1	REAL300004474226	1	49	0.0	-87.87	401.18	6.01	-81.86
CC(C[N@H+](C)CC1=CC=CC=C1)NC(=O)C=CC1=CC=C(C(=O)[O-])O1	REAL300004474227	0	47	0.0	-74.37	389.03	10.08	-64.29
CC(C[N@@H+](C)CC1=CC=CC=C1)NC(=O)C=CC1=CC=C(C(=O)[O-])O1	REAL300004474227	1	47	0.0	-74.36	388.98	10.07	-64.29
CC(C[N@H+](C)CC1=CC=CC=C1)NC(=O)[C@H]1CC[C@@H](C(=O)[O-])C1	REAL300004474228	0	49	0.0	-84.79	376.88	9.83	-74.96
CC(C[N@@H+](C)CC1=CC=CC=C1)NC(=O)[C@H]1CC[C@@H](C(=O)[O-])C1	REAL300004474228	1	49	0.0	-85.77	376.83	9.82	-75.95
CC1=CC=C(C(=O)NC(C)C[N@H+](C)CC2=CC=CC=C2)C=C1C(=O)[O-]	REAL300004474229	0	49	0.0	-91.78	388.48	10.90	-80.88
CC1=CC=C(C(=O)NC(C)C[N@@H+](C)CC2=CC=CC=C2)C=C1C(=O)[O-]	REAL300004474229	1	49	0.0	-90.08	388.41	10.89	-79.19
CC(C[N@H+](C)CC1=CC=CC=C1)NC(=O)C1=CN=CC(C(=O)[O-])=C1	REAL300004474230	0	45	0.0	-82.64	363.58	8.48	-74.16
CC(C[N@@H+](C)CC1=CC=CC=C1)NC(=O)C1=CN=CC(C(=O)[O-])=C1	REAL300004474230	1	45	0.0	-82.69	363.54	8.48	-74.21
CC1=NC=C(C(=O)[O-])C=C1C(=O)NC(C)C[N@H+](C)CC1=CC=CC=C1	REAL300004474231	0	48	0.0	-63.38	379.91	9.23	-54.15
CC1=NC=C(C(=O)[O-])C=C1C(=O)NC(C)C[N@@H+](C)CC1=CC=CC=C1	REAL300004474231	1	48	0.0	-64.10	379.81	9.14	-54.96
CC(C[N@H+](C)CC1=CC=CC=C1)NC(=O)CN1C=CC(C(=O)[O-])=N1	REAL300004474232	0	46	0.0	-96.96	374.46	8.43	-88.53
CC(C[N@@H+](C)CC1=CC=CC=C1)NC(=O)CN1C=CC(C(=O)[O-])=N1	REAL300004474232	1	46	0.0	-96.03	374.49	8.43	-87.60
CC(C[N@H+](C)CC1=CC=CC=C1)NC(=O)CCCN1C=CC(C(=O)[O-])=N1	REAL300004474233	0	52	0.0	-97.59	418.11	9.80	-87.79
CC(C[N@@H+](C)CC1=CC=CC=C1)NC(=O)CCCN1C=CC(C(=O)[O-])=N1	REAL300004474233	1	52	0.0	-96.18	418.10	9.80	-86.38
CC(C[N@H+](C)CC1=CC=CC=C1)NC(=O)[C@H]1CC[C@H]1C(=O)[O-]	REAL300004474234	0	46	0.0	-71.99	351.34	9.09	-62.90
CC(C[N@@H+](C)CC1=CC=CC=C1)NC(=O)[C@H]1CC[C@H]1C(=O)[O-]	REAL300004474234	1	46	0.0	-46.04	356.49	9.10	-36.94
CC(C[N@H+](C)CC1=CC=CC=C1)NC(=O)[C@H]1CC[C@@H](CCC(=O)[O-])O1	REAL300004474235	0	53	0.0	-88.00	411.94	10.19	-77.81
CC(C[N@@H+](C)CC1=CC=CC=C1)NC(=O)[C@H]1CC[C@@H](CCC(=O)[O-])O1	REAL300004474235	1	53	0.0	-86.44	411.01	10.12	-76.32
CC(C[N@H+](C)CC1=CC=CC=C1)NC(=O)CC[C@@H]1C[C@H](C(=O)[O-])CO1	REAL300004474236	0	53	0.0	-77.53	411.09	9.08	-68.45
CC(C[N@@H+](C)CC1=CC=CC=C1)NC(=O)CC[C@@H]1C[C@H](C(=O)[O-])CO1	REAL300004474236	1	53	0.0	-80.12	411.18	9.07	-71.05
CC(C[N@H+](C)CC1=CC=CC=C1)NC(=O)[C@H]1CC[C@H]1C(=O)[O-]	REAL300004474237	0	46	0.0	-71.99	351.34	9.09	-62.90
CC(C[N@@H+](C)CC1=CC=CC=C1)NC(=O)[C@H]1CC[C@H]1C(=O)[O-]	REAL300004474237	1	46	0.0	-46.04	356.49	9.10	-36.94
CC1=C(C(=O)NC(C)C[N@H+](C)CC2=CC=CC=C2)OC(C(=O)[O-])=C1	REAL300004474238	0	46	0.0	-64.82	372.61	9.34	-55.48
CC1=C(C(=O)NC(C)C[N@@H+](C)CC2=CC=CC=C2)OC(C(=O)[O-])=C1	REAL300004474238	1	46	0.0	-64.65	372.66	9.33	-55.32
CC(C[N@H+](C)CC1=CC=CC=C1)NC(=O)[C@@H]1C2C=CC(CC2)[C@@H]1C(=O)[O-]	REAL300004474239	0	54	0.0	-46.89	393.67	11.12	-35.77
CC(C[N@@H+](C)CC1=CC=CC=C1)NC(=O)[C@@H]1C2C=CC(CC2)[C@@H]1C(=O)[O-]	REAL300004474239	1	54	0.0	-62.95	399.46	11.17	-51.78
CC(C)C(C(=O)[O-])C(=O)NC(C)C[N@H+](C)CC1=CC=CC=C1	REAL300004474240	0	48	0.0	-64.91	370.08	8.77	-56.14
CC(C)C(C(=O)[O-])C(=O)NC(C)C[N@@H+](C)CC1=CC=CC=C1	REAL300004474240	1	48	0.0	-46.72	363.58	9.36	-37.36
CC(C[N@H+](C)CC1=CC=CC=C1)NC(=O)[C@H]1CCCC[C@H]1C(=O)[O-]	REAL300004474241	0	52	0.0	-81.00	381.80	11.02	-69.98
CC(C[N@@H+](C)CC1=CC=CC=C1)NC(=O)[C@H]1CCCC[C@H]1C(=O)[O-]	REAL300004474241	1	52	0.0	-73.12	381.76	11.02	-62.10
CC(C[N@H+](C)CC1=CC=CC=C1)NC(=O)C1(C(=O)[O-])CC1C1=CC=CC=C1	REAL300004474243	0	53	0.0	-50.59	408.35	12.08	-38.51
CC(C[N@@H+](C)CC1=CC=CC=C1)NC(=O)C1(C(=O)[O-])CC1C1=CC=CC=C1	REAL300004474243	1	53	0.0	-45.35	408.29	12.08	-33.27
CC(C[N@H+](C)CC1=CC=CC=C1)NC(=O)C1=C(CC(=O)[O-])C2=CC=CC=C2N1	REAL300004474244	0	53	0.0	-87.16	420.53	10.98	-76.18
CC(C[N@@H+](C)CC1=CC=CC=C1)NC(=O)C1=C(CC(=O)[O-])C2=CC=CC=C2N1	REAL300004474244	1	53	0.0	-85.13	420.57	10.96	-74.17
CC(C[N@H+](C)CC1=CC=CC=C1)NC(=O)CN1C=C(C(=O)[O-])C2=CC=CC=C21	REAL300004474245	0	53	0.0	-100.00	426.36	12.43	-87.57
CC(C[N@@H+](C)CC1=CC=CC=C1)NC(=O)CN1C=C(C(=O)[O-])C2=CC=CC=C21	REAL300004474245	1	53	0.0	-102.07	426.39	12.40	-89.67
CC(C[N@H+](C)CC1=CC=CC=C1)NC(=O)C1CC2(CC2C(=O)[O-])C1	REAL300004474246	0	50	0.0	-77.32	392.30	10.69	-66.63
CC(C[N@@H+](C)CC1=CC=CC=C1)NC(=O)C1CC2(CC2C(=O)[O-])C1	REAL300004474246	1	50	0.0	-80.71	392.11	10.65	-70.06
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CC(C[N@@H+](C)CC1=CC=CC=C1)NC(=O)[C@H]1C[C@@H](C(=O)[O-])C1	REAL300004474247	1	46	0.0	-79.38	360.11	9.23	-70.15
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CC(C)[C@@]1(C(=O)[O-])C[C@@H]1C(=O)NC(C)C[N@@H+](C)CC1=CC=CC=C1	REAL300004474248	1	52	0.0	-78.59	401.63	11.32	-67.27
CC1=CC=C(C(=O)[O-])C=C1C(=O)NC(C)C[N@H+](C)CC1=CC=CC=C1	REAL300004474249	0	49	0.0	-63.53	384.49	11.03	-52.50
CC1=CC=C(C(=O)[O-])C=C1C(=O)NC(C)C[N@@H+](C)CC1=CC=CC=C1	REAL300004474249	1	49	0.0	-64.18	384.16	10.92	-53.26
CC(C[N@H+](C)CC1=CC=CC=C1)NC(=O)C1CC(C)(C(=O)[O-])C1	REAL300004474250	0	49	0.0	-68.14	377.54	9.68	-58.46
CC(C[N@@H+](C)CC1=CC=CC=C1)NC(=O)C1CC(C)(C(=O)[O-])C1	REAL300004474250	1	49	0.0	-67.94	377.58	9.68	-58.26
CC(C[N@H+](C)CC1=CC=CC=C1)NC(=O)C1=C(C(=O)[O-])SC=C1	REAL300004474251	0	43	0.0	-83.62	356.16	10.21	-73.41
CC(C[N@@H+](C)CC1=CC=CC=C1)NC(=O)C1=C(C(=O)[O-])SC=C1	REAL300004474251	1	43	0.0	-83.93	355.55	10.22	-73.71
CC(C[N@H+](C)CC1=CC=CC=C1)NC(=O)C1=CC(C(=O)[O-])=NN1	REAL300004474252	0	43	0.0	-83.94	352.42	6.74	-77.20
CC(C[N@@H+](C)CC1=CC=CC=C1)NC(=O)C1=CC(C(=O)[O-])=NN1	REAL300004474252	1	43	0.0	-84.33	352.31	6.68	-77.65
CC1=C(C(=O)[O-])C=NC=C1C(=O)NC(C)C[N@H+](C)CC1=CC=CC=C1	REAL300004474253	0	48	0.0	-80.44	374.06	9.04	-71.40
CC1=C(C(=O)[O-])C=NC=C1C(=O)NC(C)C[N@@H+](C)CC1=CC=CC=C1	REAL300004474253	1	48	0.0	-79.79	373.85	9.02	-70.77
CCCC(C(=O)[O-])C(=O)NC(C)C[N@H+](C)CC1=CC=CC=C1	REAL300004474254	0	48	0.0	-59.53	374.80	9.51	-50.02
CCCC(C(=O)[O-])C(=O)NC(C)C[N@@H+](C)CC1=CC=CC=C1	REAL300004474254	1	48	0.0	-59.81	374.66	9.48	-50.33
CC1=CC(C(=O)[O-])=CC=C1C(=O)NC(C)C[N@H+](C)CC1=CC=CC=C1	REAL300004474255	0	49	0.0	-79.68	384.48	11.04	-68.64
CC1=CC(C(=O)[O-])=CC=C1C(=O)NC(C)C[N@@H+](C)CC1=CC=CC=C1	REAL300004474255	1	49	0.0	-80.02	384.20	10.95	-69.07
CC(C[N@H+](C)CC1=CC=CC=C1)NC(=O)C1=CC=C(C(=O)[O-])C=C1Cl	REAL300004474256	0	46	0.0	-79.79	380.86	10.77	-69.02
CC(C[N@@H+](C)CC1=CC=CC=C1)NC(=O)C1=CC=C(C(=O)[O-])C=C1Cl	REAL300004474256	1	46	0.0	-78.95	380.90	10.77	-68.18
CC(C[N@H+](C)CC1=CC=CC=C1)NC(=O)C1CC2(CC(C(=O)[O-])C2)C1	REAL300004474257	0	53	0.0	-82.22	409.36	11.13	-71.09
CC(C[N@@H+](C)CC1=CC=CC=C1)NC(=O)C1CC2(CC(C(=O)[O-])C2)C1	REAL300004474257	1	53	0.0	-80.94	409.35	11.13	-69.81
COC1=CC(C(=O)[O-])=NC(C(=O)NC(C)C[N@H+](C)CC2=CC=CC=C2)=C1	REAL300004474258	0	49	0.0	-59.61	396.27	7.85	-51.76
COC1=CC(C(=O)[O-])=NC(C(=O)NC(C)C[N@@H+](C)CC2=CC=CC=C2)=C1	REAL300004474258	1	49	0.0	-59.12	396.37	7.89	-51.23
CC(C[N@H+](C)CC1=CC=CC=C1)NC(=O)C1=CC=C(C(=O)[O-])N1C	REAL300004474259	0	47	0.0	-80.65	370.92	9.48	-71.17
CC(C[N@@H+](C)CC1=CC=CC=C1)NC(=O)C1=CC=C(C(=O)[O-])N1C	REAL300004474259	1	47	0.0	-79.88	371.24	9.49	-70.39
CC(C[N@H+](C)CC1=CC=CC=C1)NC(=O)C1(C(=O)[O-])CC=CC1	REAL300004474260	0	47	0.0	-59.53	364.98	9.81	-49.72
CC(C[N@@H+](C)CC1=CC=CC=C1)NC(=O)C1(C(=O)[O-])CC=CC1	REAL300004474260	1	47	0.0	-60.01	364.85	9.81	-50.20
CC(C[N@H+](C)CC1=CC=CC=C1)NC(=O)C1=CC=C(CCC(=O)[O-])C=C1	REAL300004474261	0	52	0.0	-79.97	411.96	11.85	-68.12
CC(C[N@@H+](C)CC1=CC=CC=C1)NC(=O)C1=CC=C(CCC(=O)[O-])C=C1	REAL300004474261	1	52	0.0	-79.93	411.95	11.85	-68.08
CC1=NNC(C(=O)NC(C)C[N@H+](C)CC2=CC=CC=C2)=C1C(=O)[O-]	REAL300004474262	0	46	0.0	-80.80	363.93	8.10	-72.70
CC1=NNC(C(=O)NC(C)C[N@@H+](C)CC2=CC=CC=C2)=C1C(=O)[O-]	REAL300004474262	1	46	0.0	-80.49	363.96	8.07	-72.42
CC(C[N@H+](C)CC1=CC=CC=C1)NC(=O)CC1(CC(=O)[O-])CC1	REAL300004474263	0	49	0.0	-64.73	379.92	10.01	-54.72
CC(C[N@@H+](C)CC1=CC=CC=C1)NC(=O)CC1(CC(=O)[O-])CC1	REAL300004474263	1	49	0.0	-72.04	379.93	10.01	-62.03
CC(C[N@H+](C)CC1=CC=CC=C1)NC(=O)C1CC2(C1)C(C(=O)[O-])C2(F)F	REAL300004474264	0	50	0.0	-79.00	402.00	10.76	-68.24
CC(C[N@@H+](C)CC1=CC=CC=C1)NC(=O)C1CC2(C1)C(C(=O)[O-])C2(F)F	REAL300004474264	1	50	0.0	-80.11	402.45	10.78	-69.33
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CC(C[N@@H+](C)CC1=CC=CC=C1)NC(=O)C1=CSC(C(=O)[O-])=N1	REAL300004474265	1	42	0.0	-59.39	358.08	7.40	-51.99
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CC(C[N@@H+](C)CC1=CC=CC=C1)NC(=O)C1=CC2=C(C(=O)[O-])C=CC=C2S1	REAL300004474271	1	49	0.0	-86.52	403.59	11.53	-74.99
CC(C[N@H+](C)CC1=CC=CC=C1)NC(=O)CCC1=CC=CN=C1C(=O)[O-]	REAL300004474272	0	51	0.0	-73.14	401.99	9.72	-63.42
CC(C[N@@H+](C)CC1=CC=CC=C1)NC(=O)CCC1=CC=CN=C1C(=O)[O-]	REAL300004474272	1	51	0.0	-80.28	401.95	9.73	-70.55
CC(C[N@H+](C)CC1=CC=CC=C1)NC(=O)C12CC(C(=O)[O-])(C1)CO2	REAL300004474273	0	48	0.0	-71.37	378.83	7.86	-63.51
CC(C[N@@H+](C)CC1=CC=CC=C1)NC(=O)C12CC(C(=O)[O-])(C1)CO2	REAL300004474273	1	48	0.0	-71.36	378.38	7.90	-63.46
CC(C[N@H+](C)CC1=CC=CC=C1)NC(=O)/C=C/C1=CC=C(C(=O)[O-])C=C1	REAL300004474274	0	50	0.0	-84.49	402.95	11.46	-73.03
CC(C[N@@H+](C)CC1=CC=CC=C1)NC(=O)/C=C/C1=CC=C(C(=O)[O-])C=C1	REAL300004474274	1	50	0.0	-83.10	403.04	11.49	-71.61
CC(C[N@H+](C)CC1=CC=CC=C1)NC(=O)C1(C(=O)[O-])CC1C	REAL300004474275	0	46	0.0	-52.39	354.91	9.54	-42.85
CC(C[N@@H+](C)CC1=CC=CC=C1)NC(=O)C1(C(=O)[O-])CC1C	REAL300004474275	1	46	0.0	-53.95	359.14	9.44	-44.51
CC(C[N@H+](C)CC1=CC=CC=C1)NC(=O)C1(C(=O)[O-])CC2(CCC2)C1	REAL300004474276	0	53	0.0	-56.46	398.88	10.97	-45.49
CC(C[N@@H+](C)CC1=CC=CC=C1)NC(=O)C1(C(=O)[O-])CC2(CCC2)C1	REAL300004474276	1	53	0.0	-56.74	399.50	10.96	-45.78
CC(C[N@H+](C)CC1=CC=CC=C1)NC(=O)C1=C(C(=O)[O-])C=NN1C	REAL300004474277	0	46	0.0	-87.09	361.08	8.61	-78.48
CC(C[N@@H+](C)CC1=CC=CC=C1)NC(=O)C1=C(C(=O)[O-])C=NN1C	REAL300004474277	1	46	0.0	-74.33	370.25	7.47	-66.86
CC(C[N@H+](C)CC1=CC=CC=C1)NC(=O)C1=CC2=C(N1)C(C(=O)[O-])=CS2	REAL300004474278	0	47	0.0	-66.90	393.74	9.32	-57.58
CC(C[N@@H+](C)CC1=CC=CC=C1)NC(=O)C1=CC2=C(N1)C(C(=O)[O-])=CS2	REAL300004474278	1	47	0.0	-67.16	393.60	9.28	-57.88
CC(C[N@H+](C)CC1=CC=CC=C1)NC(=O)C1=CC2=C(C=C(C(=O)[O-])S2)N1	REAL300004474279	0	47	0.0	-82.57	393.78	9.42	-73.15
CC(C[N@@H+](C)CC1=CC=CC=C1)NC(=O)C1=CC2=C(C=C(C(=O)[O-])S2)N1	REAL300004474279	1	47	0.0	-81.36	393.87	9.46	-71.90
CC(C[N@H+](C)CC1=CC=CC=C1)NC(=O)C1=CC2=C(N1)C(C(=O)[O-])=CO2	REAL300004474280	0	47	0.0	-69.28	385.10	8.46	-60.82
CC(C[N@@H+](C)CC1=CC=CC=C1)NC(=O)C1=CC2=C(N1)C(C(=O)[O-])=CO2	REAL300004474280	1	47	0.0	-69.64	384.95	8.41	-61.23
CC1=C(C(=O)[O-])C=CC=C1C(=O)NC(C)C[N@H+](C)CC1=CC=CC=C1	REAL300004474281	0	49	0.0	-86.60	378.55	10.87	-75.73
CC1=C(C(=O)[O-])C=CC=C1C(=O)NC(C)C[N@@H+](C)CC1=CC=CC=C1	REAL300004474281	1	49	0.0	-86.74	378.23	10.81	-75.93
CC(C[N@H+](C)CC1=CC=CC=C1)NC(=O)C=CC1=CC=C(C(=O)[O-])N=C1	REAL300004474282	0	49	0.0	-85.55	398.72	9.68	-75.87
CC(C[N@@H+](C)CC1=CC=CC=C1)NC(=O)C=CC1=CC=C(C(=O)[O-])N=C1	REAL300004474282	1	49	0.0	-85.56	398.67	9.68	-75.88
C=C1CCC1(C(=O)[O-])C(=O)NC(C)C[N@H+](C)CC1=CC=CC=C1	REAL300004474283	0	47	0.0	-57.93	367.83	9.74	-48.19
C=C1CCC1(C(=O)[O-])C(=O)NC(C)C[N@@H+](C)CC1=CC=CC=C1	REAL300004474283	1	47	0.0	-49.49	368.56	9.73	-39.76
CC(C[N@H+](C)CC1=CC=CC=C1)NC(=O)C1=CC(C(=O)[O-])=CS1	REAL300004474284	0	43	0.0	-84.33	361.64	9.27	-75.06
CC(C[N@@H+](C)CC1=CC=CC=C1)NC(=O)C1=CC(C(=O)[O-])=CS1	REAL300004474284	1	43	0.0	-83.16	361.74	9.32	-73.84
CC(C[N@H+](C)CC1=CC=CC=C1)NC(=O)[C@@H]1[C@H]2CC[C@H](O2)[C@@H]1C(=O)[O-]	REAL300004474285	0	51	0.0	-55.80	387.16	8.87	-46.93
CC(C[N@@H+](C)CC1=CC=CC=C1)NC(=O)[C@@H]1[C@H]2CC[C@H](O2)[C@@H]1C(=O)[O-]	REAL300004474285	1	51	0.0	-65.09	376.84	8.85	-56.24
CC(C[N@H+](C)CC1=CC=CC=C1)NC(=O)C1=CC=CC2=C(C(=O)[O-])C=CC=C12	REAL300004474286	0	52	0.0	-88.33	404.39	12.35	-75.98
CC(C[N@@H+](C)CC1=CC=CC=C1)NC(=O)C1=CC=CC2=C(C(=O)[O-])C=CC=C12	REAL300004474286	1	52	0.0	-87.62	403.81	12.31	-75.31
CC(C)[C@]1(C(=O)NC(C)C[N@H+](C)CC2=CC=CC=C2)C[C@H]1C(=O)[O-]	REAL300004474287	0	52	0.0	-65.92	395.59	10.15	-55.77
CC(C)[C@]1(C(=O)NC(C)C[N@@H+](C)CC2=CC=CC=C2)C[C@H]1C(=O)[O-]	REAL300004474287	1	52	0.0	-65.39	393.27	9.99	-55.40
CC1=CC(C(=O)[O-])=CC=C1CC(=O)NC(C)C[N@H+](C)CC1=CC=CC=C1	REAL300004474288	0	52	0.0	-92.53	408.37	11.36	-81.17
CC1=CC(C(=O)[O-])=CC=C1CC(=O)NC(C)C[N@@H+](C)CC1=CC=CC=C1	REAL300004474288	1	52	0.0	-93.95	409.76	11.41	-82.54
CC(C[N@H+](C)CC1=CC=CC=C1)NC(=O)CC1=CC(C(=O)[O-])=CS1	REAL300004474289	0	46	0.0	-85.19	384.73	10.10	-75.09
CC(C[N@@H+](C)CC1=CC=CC=C1)NC(=O)CC1=CC(C(=O)[O-])=CS1	REAL300004474289	1	46	0.0	-88.08	384.64	10.08	-78.00
CC(C[N@H+](C)CC1=CC=CC=C1)NC(=O)CC1=CC=C(C(=O)[O-])C(F)=C1	REAL300004474290	0	49	0.0	-95.35	397.59	10.97	-84.38
CC(C[N@@H+](C)CC1=CC=CC=C1)NC(=O)CC1=CC=C(C(=O)[O-])C(F)=C1	REAL300004474290	1	49	0.0	-93.99	397.63	10.98	-83.01
CC(C[N@H+](C)CC1=CC=CC=C1)NC(=O)[C@H]1[C@@H](C(=O)[O-])C1(C)C	REAL300004474291	0	49	0.0	-60.76	375.07	9.81	-50.95
CC(C[N@@H+](C)CC1=CC=CC=C1)NC(=O)[C@H]1[C@@H](C(=O)[O-])C1(C)C	REAL300004474291	1	49	0.0	-59.96	367.49	10.25	-49.71
CC(C[N@H+](C)CC1=CC=CC=C1)NC(=O)C1=C2CCCCC2=C(C(=O)[O-])S1	REAL300004474292	0	53	0.0	-71.27	417.38	11.80	-59.47
CC(C[N@@H+](C)CC1=CC=CC=C1)NC(=O)C1=C2CCCCC2=C(C(=O)[O-])S1	REAL300004474292	1	53	0.0	-70.97	417.43	11.79	-59.18
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CC(C[N@@H+](C)CC1=CC=CC=C1)NC(=O)C12CCC(C(=O)[O-])(CC1)CC2	REAL300004474293	1	56	0.0	-81.85	412.11	11.21	-70.64
CC1=CC=C(N(C)C2CCCN(C(=O)C[N@@H+]3CCCC(C(=O)[O-])C3)C2)C=C1	REAL300004474442	0	58	0.0	-49.40	421.50	11.52	-37.88
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CC(CNC(=O)C[N@@H+]1CCCC(C(=O)[O-])C1)C1=NC=CS1	REAL300004474737	0	42	0.0	-50.89	341.14	5.96	-44.93
CC(CNC(=O)C[N@H+]1CCCC(C(=O)[O-])C1)C1=NC=CS1	REAL300004474737	1	42	0.0	-51.70	341.81	6.00	-45.70
CC1=CN=C(C(C)CNC(=O)C[N@@H+]2CCCC(C(=O)[O-])C2)S1	REAL300004474987	0	45	0.0	-51.27	363.84	6.79	-44.48
CC1=CN=C(C(C)CNC(=O)C[N@H+]2CCCC(C(=O)[O-])C2)S1	REAL300004474987	1	45	0.0	-51.93	363.73	6.80	-45.13
O=C([O-])C1CCC[N@H+](CC(=O)NCC2=NC=CN2CCCC2=CC=CC=C2)C1	REAL300004475104	0	56	0.0	-54.52	441.35	11.21	-43.31
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O=C([O-])C1CCC[N@@H+](CC(=O)NCC2=NC=CN2CCC2=CC=CC=C2)C1	REAL300004475226	1	53	0.0	-48.72	413.62	10.40	-38.32
C[NH+](C)CC1CCN(C2=CC=CC=C2NC(=O)C2=CC=C(C(=O)[O-])C=C2)CC1	REAL300004475482	0	55	0.0	-74.77	415.27	11.16	-63.61
C[NH+](C)CC1CCN(C2=CC=CC=C2NC(=O)C2=CC=CC(C(=O)[O-])=C2)CC1	REAL300004475483	0	55	0.0	-89.97	414.06	11.15	-78.82
C[NH+](C)CC1CCN(C2=CC=CC=C2NC(=O)C2=CC=C(C(=O)[O-])S2)CC1	REAL300004475484	0	52	0.0	-69.25	407.87	10.28	-58.97
C[NH+](C)CC1CCN(C2=CC=CC=C2NC(=O)C2=CC=CC(C(=O)[O-])=N2)CC1	REAL300004475485	0	54	0.0	-65.59	411.66	9.39	-56.20
C[NH+](C)CC1CCN(C2=CC=CC=C2NC(=O)C2=CC=NC(C(=O)[O-])=C2)CC1	REAL300004475486	0	54	0.0	-90.52	409.99	9.38	-81.14
C[NH+](C)CC1CCN(C2=CC=CC=C2NC(=O)C2=CC=C(C(=O)[O-])O2)CC1	REAL300004475487	0	52	0.0	-60.52	401.30	9.52	-51.00
C[NH+](C)CC1CCN(C2=CC=CC=C2NC(=O)CC2=CC=CC(C(=O)[O-])=C2)CC1	REAL300004475488	0	58	0.0	-83.84	439.29	11.81	-72.03
C[NH+](C)CC1CCN(C2=CC=CC=C2NC(=O)C2CCCC(C(=O)[O-])C2)CC1	REAL300004475489	0	61	0.0	-88.66	434.16	11.18	-77.48
C[NH+](C)CC1CCN(C2=CC=CC=C2NC(=O)C2=CC=C(C(=O)[O-])N=C2)CC1	REAL300004475490	0	54	0.0	-74.23	409.60	9.33	-64.90
C[NH+](C)CC1CCN(C2=CC=CC=C2NC(=O)C2=CC=C(C(=O)[O-])C=N2)CC1	REAL300004475491	0	54	0.0	-63.97	412.28	9.40	-54.57
C[NH+](C)CC1CCN(C2=CC=CC=C2NC(=O)CC(C)(C)CC(=O)[O-])CC1	REAL300004475492	0	60	0.0	-78.87	423.11	10.58	-68.29
C[NH+](C)CC1CCN(C2=CC=CC=C2NC(=O)C2=CC=C(C(=O)[O-])C=C2F)CC1	REAL300004475493	0	55	0.0	-76.15	418.09	11.18	-64.97
C[NH+](C)CC1CCN(C2=CC=CC=C2NC(=O)C2=CN=C(C(=O)[O-])C=N2)CC1	REAL300004475494	0	53	0.0	-69.69	406.52	7.52	-62.17
C[NH+](C)CC1CCN(C2=CC=CC=C2NC(=O)[C@H]2CC[C@H](C(=O)[O-])CC2)CC1	REAL300004475495	0	61	0.0	-74.96	439.56	11.37	-63.59
C[NH+](C)CC1CCN(C2=CC=CC=C2NC(=O)C2CCC(C(=O)[O-])CC2)CC1	REAL300004475496	0	61	0.0	-76.25	439.66	11.34	-64.91
C[NH+](C)CC1CCN(C2=CC=CC=C2NC(=O)CC2=CC=C(C(=O)[O-])C=C2)CC1	REAL300004475497	0	58	0.0	-90.56	439.29	11.82	-78.74
C[NH+](C)CC1CCN(C2=CC=CC=C2NC(=O)CN2C=C(C(=O)[O-])N=N2)CC1	REAL300004475498	0	54	0.0	-92.13	416.43	7.80	-84.33
CC1=NC(C(=O)NC2=CC=CC=C2N2CCC(C[NH+](C)C)CC2)=CC=C1C(=O)[O-]	REAL300004475499	0	57	0.0	-69.92	431.23	10.01	-59.91
C[NH+](C)CC1CCN(C2=CC=CC=C2NC(=O)C2=CC=C(C(=O)[O-])C=C2)CC1	REAL300004475500	0	55	0.0	-74.77	415.27	11.16	-63.61
C[NH+](C)CC1CCN(C2=CC=CC=C2NC(=O)[C@H]2CC[C@@H](C(=O)[O-])C2)CC1	REAL300004475501	0	58	0.0	-85.96	419.31	10.65	-75.31
C[NH+](C)CC1CCN(C2=CC=CC=C2NC(=O)C2=CC=CC(CC(=O)[O-])=C2)CC1	REAL300004475502	0	58	0.0	-83.27	435.76	11.87	-71.40
C[NH+](C)CC1CCN(C2=CC=CC=C2NC(=O)C2=C(CC(=O)[O-])OC=C2)CC1	REAL300004475503	0	55	0.0	-86.05	416.01	10.02	-76.03
CC1=COC(CC(=O)[O-])=C1C(=O)NC1=CC=CC=C1N1CCC(C[NH+](C)C)CC1	REAL300004475504	0	58	0.0	-62.03	442.74	10.66	-51.37
C[NH+](C)CC1CCN(C2=CC=CC=C2NC(=O)C2=CC(C(=O)[O-])=CC=N2)CC1	REAL300004475505	0	54	0.0	-76.58	412.47	9.42	-67.16
C[NH+](C)CC1CCN(C2=CC=CC=C2NC(=O)CC(C)(C)CC(=O)[O-])CC1	REAL300004475506	0	60	0.0	-78.87	423.11	10.58	-68.29
C[NH+](C)CC1CCN(C2=CC=CC=C2NC(=O)CCCC(=O)[O-])CC1	REAL300004475507	0	54	0.0	-83.22	400.70	9.75	-73.47
CC(CC(=O)[O-])CC(=O)NC1=CC=CC=C1N1CCC(C[NH+](C)C)CC1	REAL300004475508	0	57	0.0	-81.34	413.36	10.20	-71.14
C[NH+](C)CC1CCN(C2=CC=CC=C2NC(=O)C2=NOC(C(=O)[O-])=C2)CC1	REAL300004475509	0	51	0.0	-67.11	394.41	8.68	-58.43
CC1=C(C(=O)NC2=CC=CC=C2N2CCC(C[NH+](C)C)CC2)C=C(C(=O)[O-])O1	REAL300004475510	0	55	0.0	-68.53	416.70	10.27	-58.26
CC1=C(C(=O)[O-])OC(C(=O)NC2=CC=CC=C2N2CCC(C[NH+](C)C)CC2)=C1	REAL300004475511	0	55	0.0	-64.20	418.34	10.13	-54.07
C[NH+](C)CC1CCN(C2=CC=CC=C2NC(=O)CN2C=C(C(=O)[O-])C=N2)CC1	REAL300004475512	0	55	0.0	-89.17	420.30	9.27	-79.90
C[NH+](C)CC1CCN(C2=CC=CC=C2NC(=O)C2=CC=C(C=CC(=O)[O-])O2)CC1	REAL300004475513	0	56	0.0	-62.60	434.42	10.71	-51.89
C[NH+](C)CC1CCN(C2=CC=CC=C2NC(=O)CCSCC(=O)[O-])CC1	REAL300004475514	0	55	0.0	-75.71	423.79	10.34	-65.37
C[NH+](C)CC1CCN(C2=CC=CC=C2NC(=O)C2=CC=C(C(=O)[O-])C=N2)CC1	REAL300004475515	0	54	0.0	-63.97	412.28	9.40	-54.57
C[NH+](C)CC1CCN(C2=CC=CC=C2NC(=O)COCC(=O)[O-])CC1	REAL300004475516	0	52	0.0	-85.88	392.83	8.88	-77.00
CN1N=C(C(=O)[O-])C=C1C(=O)NC1=CC=CC=C1N1CCC(C[NH+](C)C)CC1	REAL300004475517	0	55	0.0	-86.36	412.81	8.90	-77.46
C[C@@H]1C[C@H](C(=O)NC2=CC=CC=C2N2CCC(C[NH+](C)C)CC2)O[C@H]1C(=O)[O-]	REAL300004475518	0	59	0.0	-86.01	442.39	10.31	-75.70
C[NH+](C)CC1CCN(C2=CC=CC=C2NC(=O)C2=CC=C(CC(=O)[O-])C=C2)CC1	REAL300004475519	0	58	0.0	-75.85	437.47	11.94	-63.91
C[NH+](C)CC1CCN(C2=CC=CC=C2NC(=O)C=CC2=CC(C(=O)[O-])=CO2)CC1	REAL300004475520	0	56	0.0	-78.81	432.62	10.58	-68.23
C[NH+](C)CC1CCN(C2=CC=CC=C2NC(=O)C=CC2=CC=C(C(=O)[O-])O2)CC1	REAL300004475521	0	56	0.0	-72.33	434.17	10.94	-61.39
C[NH+](C)CC1CCN(C2=CC=CC=C2NC(=O)[C@H]2CC[C@@H](C(=O)[O-])C2)CC1	REAL300004475522	0	58	0.0	-85.96	419.31	10.65	-75.31
CC1=CC=C(C(=O)NC2=CC=CC=C2N2CCC(C[NH+](C)C)CC2)C=C1C(=O)[O-]	REAL300004475523	0	58	0.0	-89.91	429.86	11.68	-78.23
C[NH+](C)CC1CCN(C2=CC=CC=C2NC(=O)C2=CN=CC(C(=O)[O-])=C2)CC1	REAL300004475524	0	54	0.0	-79.37	409.08	9.36	-70.01
CC1=NC=C(C(=O)[O-])C=C1C(=O)NC1=CC=CC=C1N1CCC(C[NH+](C)C)CC1	REAL300004475525	0	57	0.0	-61.33	425.38	9.97	-51.36
C[NH+](C)CC1CCN(C2=CC=CC=C2NC(=O)CN2C=CC(C(=O)[O-])=N2)CC1	REAL300004475526	0	55	0.0	-104.53	420.68	9.31	-95.22
C[NH+](C)CC1CCN(C2=CC=CC=C2NC(=O)[C@H]2CC[C@H]2C(=O)[O-])CC1	REAL300004475527	0	55	0.0	-79.16	402.03	9.97	-69.19
C[NH+](C)CC1CCN(C2=CC=CC=C2NC(=O)[C@H]2CC[C@H]2C(=O)[O-])CC1	REAL300004475528	0	55	0.0	-79.16	402.03	9.97	-69.19
C[NH+](C)CC1CCN(C2=CC=CC=C2NC(=O)[C@H]2C[C@H]2C(=O)[O-])CC1	REAL300004475529	0	52	0.0	-91.85	384.50	10.41	-81.44
CC1=C(C(=O)NC2=CC=CC=C2N2CCC(C[NH+](C)C)CC2)OC(C(=O)[O-])=C1	REAL300004475530	0	55	0.0	-60.64	419.11	10.21	-50.43
CCC(C(=O)[O-])C(=O)NC1=CC=CC=C1N1CCC(C[NH+](C)C)CC1	REAL300004475531	0	54	0.0	-68.66	393.39	9.60	-59.06
CC(C)C(C(=O)[O-])C(=O)NC1=CC=CC=C1N1CCC(C[NH+](C)C)CC1	REAL300004475532	0	57	0.0	-70.61	414.73	10.15	-60.46
C[NH+](C)CC1CCN(C2=CC=CC=C2NC(=O)[C@H]2CCCC[C@H]2C(=O)[O-])CC1	REAL300004475533	0	61	0.0	-84.57	433.69	11.54	-73.03
C[NH+](C)CC1CCN(C2=CC=CC=C2NC(=O)[C@@H]2C[C@H]2C(=O)[O-])CC1	REAL300004475534	0	52	0.0	-74.18	390.36	9.67	-64.51
C[NH+](C)CC1CCN(C2=CC=CC=C2NC(=O)C2CC3(CC3C(=O)[O-])C2)CC1	REAL300004475535	0	59	0.0	-62.68	436.98	11.50	-51.18
C[NH+](C)CC1CCN(C2=CC=CC=C2NC(=O)[C@H]2C[C@@H](C(=O)[O-])C2)CC1	REAL300004475536	0	55	0.0	-81.78	412.17	9.85	-71.93
CC(C)[C@@]1(C(=O)[O-])C[C@@H]1C(=O)NC1=CC=CC=C1N1CCC(C[NH+](C)C)CC1	REAL300004475537	0	61	0.0	-94.27	444.26	12.03	-82.24
CC1=CC=C(C(=O)[O-])C=C1C(=O)NC1=CC=CC=C1N1CCC(C[NH+](C)C)CC1	REAL300004475538	0	58	0.0	-58.27	429.82	11.78	-46.49
C[NH+](C)CC1CCN(C2=CC=CC=C2NC(=O)C2CC(C)(C(=O)[O-])C2)CC1	REAL300004475539	0	58	0.0	-68.14	423.74	10.55	-57.59
C[NH+](C)CC1CCN(C2=CC=CC=C2NC(=O)C2=CC(C(=O)[O-])=NN2)CC1	REAL300004475540	0	52	0.0	-80.23	397.42	7.53	-72.70
C[NH+](C)CC1CCN(C2=CC=CC=C2NC(=O)C2=NNC(C(=O)[O-])=C2)CC1	REAL300004475540	1	52	0.0	-70.65	398.62	7.46	-63.19
CC1=C(C(=O)[O-])C=NC=C1C(=O)NC1=CC=CC=C1N1CCC(C[NH+](C)C)CC1	REAL300004475541	0	57	0.0	-76.40	419.80	9.92	-66.48
CCCC(C(=O)[O-])C(=O)NC1=CC=CC=C1N1CCC(C[NH+](C)C)CC1	REAL300004475542	0	57	0.0	-68.77	414.80	10.35	-58.42
CC1=CC(C(=O)[O-])=CC=C1C(=O)NC1=CC=CC=C1N1CCC(C[NH+](C)C)CC1	REAL300004475543	0	58	0.0	-72.07	429.71	11.79	-60.28
C[NH+](C)CC1CCN(C2=CC=CC=C2NC(=O)C2CC3(CC(C(=O)[O-])C3)C2)CC1	REAL300004475544	0	62	0.0	-80.09	461.43	11.69	-68.40
CN1C(C(=O)[O-])=CC=C1C(=O)NC1=CC=CC=C1N1CCC(C[NH+](C)C)CC1	REAL300004475545	0	56	0.0	-68.40	412.66	10.43	-57.97
C[NH+](C)CC1CCN(C2=CC=CC=C2NC(=O)CC2(CC(=O)[O-])CC2)CC1	REAL300004475546	0	58	0.0	-73.13	426.20	10.85	-62.28
C[NH+](C)CC1CCN(C2=CC=CC=C2NC(=O)C2=CSC(C(=O)[O-])=N2)CC1	REAL300004475547	0	51	0.0	-58.92	404.54	8.27	-50.65
COC(C(=O)[O-])C(=O)NC1=CC=CC=C1N1CCC(C[NH+](C)C)CC1	REAL300004475548	0	52	0.0	-73.40	389.81	8.72	-64.68
C[NH+](C)CC1CCN(C2=CC=CC=C2NC(=O)[C@@]2(C)C[C@H]2C(=O)[O-])CC1	REAL300004475549	0	55	0.0	-92.29	407.71	10.44	-81.85
CC(C(=O)[O-])C(=O)NC1=CC=CC=C1N1CCC(C[NH+](C)C)CC1	REAL300004475550	0	51	0.0	-84.24	376.70	9.64	-74.60
CC1=C(C(=O)[O-])C=CC=C1C(=O)NC1=CC=CC=C1N1CCC(C[NH+](C)C)CC1	REAL300004475551	0	58	0.0	-84.40	424.17	11.67	-72.73
C[NH+](C)CC1CCN(C2=CC=CC=C2NC(=O)C2=CC(C(=O)[O-])=CS2)CC1	REAL300004475552	0	52	0.0	-81.19	408.10	10.16	-71.03
CC(C)[C@]1(C(=O)NC2=CC=CC=C2N2CCC(C[NH+](C)C)CC2)C[C@H]1C(=O)[O-]	REAL300004475553	0	61	0.0	-88.13	446.96	10.96	-77.17
C[NH+](C)CC1CCN(C2=CC=CC=C2NC(=O)[C@H]2[C@@H](C(=O)[O-])C2(C)C)CC1	REAL300004475554	0	58	0.0	-65.32	415.72	10.56	-54.76
COCCN1C=C(CNC(=O)C[N@@H+]2CCCC(C(=O)[O-])C2)C=N1	REAL300004475623	0	47	0.0	-49.34	368.51	5.11	-44.23
COCCN1C=C(CNC(=O)C[N@H+]2CCCC(C(=O)[O-])C2)C=N1	REAL300004475623	1	47	0.0	-51.72	374.72	5.13	-46.59
CC(C1=CC=CC=C1)[NH+]1CCN(C(=O)C2=CC=C(C(=O)[O-])C=C2)CC1	REAL300004475665	1	47	0.0	-75.36	360.65	10.95	-64.41
CC(C1=CC=CC=C1)[NH+]1CCN(C(=O)C2=CC=CC(OCC(=O)[O-])=C2)CC1	REAL300004475666	1	51	0.0	-81.28	392.12	11.26	-70.02
CC(C1=CC=CC=C1)[NH+]1CCN(C(=O)C2=CC=CC(C(=O)[O-])=C2)CC1	REAL300004475667	1	47	0.0	-80.66	363.29	11.04	-69.62
CC(C1=CC=CC=C1)[NH+]1CCN(C(=O)C2=CC=CC(C(=O)[O-])=N2)CC1	REAL300004475669	1	46	0.0	-50.69	358.10	10.08	-40.61
CC(SC1=CC=CC=C1C(=O)N1CC[NH+](C(C)C2=CC=CC=C2)CC1)C(=O)[O-]	REAL300004475670	1	54	0.0	-76.64	411.22	12.46	-64.18
CC(C1=CC=CC=C1)[NH+]1CCN(C(=O)CCC2=CC=C(C(=O)[O-])C=C2)CC1	REAL300004475671	1	53	0.0	-80.73	401.35	12.56	-68.17
CC(C1=CC=CC=C1)[NH+]1CCN(C(=O)C2=CC=NC(C(=O)[O-])=C2)CC1	REAL300004475672	1	46	0.0	-87.39	357.00	9.21	-78.18
CC(C1=CC=CC=C1)[NH+]1CCN(C(=O)C=CC2=CC=C(C(=O)[O-])C=C2)CC1	REAL300004475673	1	51	0.0	-80.32	396.49	12.56	-67.76
CC(C1=CC=CC=C1)[NH+]1CCN(C(=O)C2=CC(C(=O)[O-])=CC([N+](=O)[O-])=C2)CC1	REAL300004475674	1	49	0.0	-62.10	389.21	11.64	-50.46
CC(C1=CC=CC=C1)[NH+]1CCN(C(=O)C2=CC(C(=O)[O-])=CC([N+](=O)[O-])=C2)CC1	REAL300004475675	1	49	0.0	-62.10	389.21	11.64	-50.46
CC(C1=CC=CC=C1)[NH+]1CCN(C(=O)C2=CC=C(C(=O)[O-])O2)CC1	REAL300004475676	1	44	0.0	-61.07	346.63	9.81	-51.26
CC(C1=CC=CC=C1)[NH+]1CCN(C(=O)CCC2=CC=CC=C2C(=O)[O-])CC1	REAL300004475677	1	53	0.0	-66.47	392.82	12.31	-54.16
CC1=CC(C(=O)N2CC[NH+](C(C)C3=CC=CC=C3)CC2)=CC(C)=C1OCC(=O)[O-]	REAL300004475678	1	57	0.0	-79.56	435.99	12.77	-66.79
CC(C1=CC=CC=C1)[NH+]1CCN(C(=O)CC2=CC=CC(C(=O)[O-])=C2)CC1	REAL300004475679	1	50	0.0	-82.63	387.73	12.05	-70.58
CC(C1=CC=CC=C1)[NH+]1CCN(C(=O)C2(C(=O)[O-])CC2)CC1	REAL300004475680	1	44	0.0	-63.64	329.51	9.20	-54.44
CC(C1=CC=CC=C1)[NH+]1CCN(C(=O)C2(C(=O)[O-])CC2)CC1	REAL300004475681	1	44	0.0	-63.64	329.51	9.20	-54.44
CC(C1=CC=CC=C1)[NH+]1CCN(C(=O)C2CCCC(C(=O)[O-])C2)CC1	REAL300004475682	1	53	0.0	-82.43	387.52	11.44	-70.99
CC(C1=CC=CC=C1)[NH+]1CCN(C(=O)C2=CC=C(C(=O)[O-])N=C2)CC1	REAL300004475683	1	46	0.0	-73.33	358.97	9.17	-64.16
CC(C1=CC=CC=C1)[NH+]1CCN(C(=O)C2=CC=C(C(=O)[O-])C=N2)CC1	REAL300004475684	1	46	0.0	-63.35	357.50	10.13	-53.22
CC(C1=CC=CC=C1)[NH+]1CCN(C(=O)CC(C)(C)CC(=O)[O-])CC1	REAL300004475685	1	52	0.0	-74.99	372.22	10.81	-64.18
CC(C1=CC=CC=C1)[NH+]1CCN(C(=O)C2=CC=C(C(=O)[O-])C=C2F)CC1	REAL300004475686	1	47	0.0	-72.51	369.33	11.10	-61.41
CC(C1=CC=CC=C1)[NH+]1CCN(C(=O)C2=CN=C(C(=O)[O-])C=N2)CC1	REAL300004475687	1	45	0.0	-66.87	353.05	8.27	-58.60
CC(C1=CC=CC=C1)[NH+]1CCN(C(=O)[C@H]2CC[C@H](C(=O)[O-])CC2)CC1	REAL300004475688	1	53	0.0	-77.33	378.75	10.69	-66.64
CC(C1=CC=CC=C1)[NH+]1CCN(C(=O)C2CCC(C(=O)[O-])CC2)CC1	REAL300004475689	1	53	0.0	-74.92	388.10	11.43	-63.49
CC(C1=CC=CC=C1)[NH+]1CCN(C(=O)CC2=CC=C(C(=O)[O-])C=C2)CC1	REAL300004475690	1	50	0.0	-90.23	387.75	12.09	-78.14
CC(C1=CC=CC=C1)[NH+]1CCN(C(=O)CN2C=C(C(=O)[O-])N=N2)CC1	REAL300004475691	1	46	0.0	-88.88	364.90	7.99	-80.89
CC1=NC(C(=O)N2CC[NH+](C(C)C3=CC=CC=C3)CC2)=CC=C1C(=O)[O-]	REAL300004475692	1	49	0.0	-65.58	378.01	10.73	-54.85
CC(C1=CC=CC=C1)[NH+]1CCN(C(=O)C2=CC=C(C(=O)[O-])C=C2)CC1	REAL300004475693	1	47	0.0	-75.36	360.65	10.95	-64.41
CC(C1=CC=CC=C1)[NH+]1CCN(C(=O)[C@H]2CC[C@@H](C(=O)[O-])C2)CC1	REAL300004475694	1	50	0.0	-83.93	367.85	10.75	-73.18
CC(C1=CC=CC=C1)[NH+]1CCN(C(=O)C2=CC=CC(CC(=O)[O-])=C2)CC1	REAL300004475695	1	50	0.0	-80.68	383.28	11.75	-68.93
CC(C1=CC=CC=C1)[NH+]1CCN(C(=O)C2=C(CC(=O)[O-])OC=C2)CC1	REAL300004475696	1	47	0.0	-77.63	365.48	10.06	-67.57
CC1=COC(CC(=O)[O-])=C1C(=O)N1CC[NH+](C(C)C2=CC=CC=C2)CC1	REAL300004475697	1	50	0.0	-43.08	383.67	10.59	-32.49
CC(C1=CC=CC=C1)[NH+]1CCN(C(=O)C2=CC(C(=O)[O-])=CC=N2)CC1	REAL300004475698	1	46	0.0	-73.68	350.84	9.80	-63.88
CC(C1=CC=CC=C1)[NH+]1CCN(C(=O)C23CC(C(=O)[O-])(C2)C3)CC1	REAL300004475699	1	48	0.0	-74.08	353.21	10.41	-63.67
CC(C1=CC=CC=C1)[NH+]1CCN(C(=O)C2(C(=O)[O-])CCC2)CC1	REAL300004475700	1	47	0.0	-50.80	344.11	9.96	-40.84
CC(C1=CC=CC=C1)[NH+]1CCN(C(=O)C(C)(C)C(=O)[O-])CC1	REAL300004475701	1	46	0.0	-45.75	336.86	9.19	-36.56
CC(C1=CC=CC=C1)[NH+]1CCN(C(=O)CC2CCC(C(=O)[O-])CC2)CC1	REAL300004475702	1	56	0.0	-70.29	399.52	12.06	-58.23
CC(C1=CC=CC=C1)[NH+]1CCN(C(=O)C23CCC(C(=O)[O-])(CC2)C3)CC1	REAL300004475703	1	54	0.0	-86.84	389.27	11.46	-75.38
CC(C1=CC=CC=C1)[NH+]1CCN(C(=O)C23CCC(C(=O)[O-])(CC2)CC3)CC1	REAL300004475704	1	57	0.0	-78.42	397.64	11.67	-66.75
CC(C1=CC=CC=C1)[NH+]1CCN(C(=O)CC(C)(C)CC(=O)[O-])CC1	REAL300004475705	1	52	0.0	-74.99	372.22	10.81	-64.18
CC(C1=CC=CC=C1)[NH+]1CCN(C(=O)CCCC(=O)[O-])CC1	REAL300004475706	1	46	0.0	-78.22	349.87	9.99	-68.23
CC(CC(=O)[O-])CC(=O)N1CC[NH+](C(C)C2=CC=CC=C2)CC1	REAL300004475707	1	49	0.0	-77.36	362.48	10.44	-66.92
CC(C1=CC=CC=C1)[NH+]1CCN(C(=O)C2=CC=NC3=C(C(=O)[O-])C=NN32)CC1	REAL300004475708	1	49	0.0	-86.57	391.14	10.05	-76.52
CC(C1=CC=CC=C1)[NH+]1CCN(C(=O)C2=C(CC(=O)[O-])C3=CC=CC=C3N2)CC1	REAL300004475709	1	54	0.0	-73.08	409.13	11.23	-61.85
CC(C1=CC=CC=C1)[NH+]1CCN(C(=O)C2=NOC(C(=O)[O-])=C2)CC1	REAL300004475710	1	43	0.0	-64.65	332.89	8.81	-55.84
CC(C1=CC=CC=C1)[NH+]1CCN(C(=O)C2(C(=O)[O-])CCCC2)CC1	REAL300004475711	1	50	0.0	-56.43	358.35	10.42	-46.01
CC1=C(C(=O)N2CC[NH+](C(C)C3=CC=CC=C3)CC2)C=C(C(=O)[O-])O1	REAL300004475712	1	47	0.0	-65.83	366.42	10.31	-55.52
CC1=C(C(=O)[O-])OC(C(=O)N2CC[NH+](C(C)C3=CC=CC=C3)CC2)=C1	REAL300004475713	1	47	0.0	-61.08	364.55	10.39	-50.69
CC(C1=CC=CC=C1)[NH+]1CCN(C(=O)CN2C=C(C(=O)[O-])C=N2)CC1	REAL300004475714	1	47	0.0	-84.63	369.78	9.48	-75.15
CC(C1=CC=CC=C1)[NH+]1CCN(C(=O)C2=CC=C(C=CC(=O)[O-])O2)CC1	REAL300004475715	1	48	0.0	-67.17	373.24	10.68	-56.49
CC(C1=CC=CC=C1)[NH+]1CCN(C(=O)C2(C(=O)[O-])CC3(CCC3)C2)CC1	REAL300004475716	1	54	0.0	-58.59	393.40	11.72	-46.87
CC(C1=CC=CC=C1)[NH+]1CCN(C(=O)C2=CC=C(OCC(=O)[O-])C=C2)CC1	REAL300004475717	1	51	0.0	-76.53	391.89	11.24	-65.29
CC(C1=CC=CC=C1)[NH+]1CCN(C(=O)CCSCC(=O)[O-])CC1	REAL300004475718	1	47	0.0	-72.76	372.90	10.58	-62.18
CC(C1=CC=CC=C1)[NH+]1CCN(C(=O)C2=CC=C(C(=O)[O-])C=N2)CC1	REAL300004475719	1	46	0.0	-63.35	357.50	10.13	-53.22
CC(C1=CC=CC=C1)[NH+]1CCN(C(=O)COCC(=O)[O-])CC1	REAL300004475720	1	44	0.0	-80.37	342.00	9.26	-71.11
CC(C1=CC=CC=C1)[NH+]1CCN(C(=O)C2=CC(C(=O)[O-])=NN2C)CC1	REAL300004475721	1	47	0.0	-69.47	361.70	8.73	-60.74
CC(C1=CC=CC=C1)[NH+]1CCN(C(=O)[C@H]2C[C@@H](C)[C@H](C(=O)[O-])O2)CC1	REAL300004475722	1	51	0.0	-86.32	374.82	10.08	-76.24
CC(C1=CC=CC=C1)[NH+]1CCN(C(=O)C(C)(C)CCC(=O)[O-])CC1	REAL300004475723	1	52	0.0	-82.46	372.19	10.34	-72.12
CC(C1=CC=CC=C1)[NH+]1CCN(C(=O)C2=CC=C(CC(=O)[O-])C=C2)CC1	REAL300004475724	1	50	0.0	-73.64	382.82	11.73	-61.91
CC(C1=CC=CC=C1)[NH+]1CCN(C(=O)C2=CC=C(C=CC(=O)[O-])C=C2)CC1	REAL300004475725	1	51	0.0	-76.53	394.54	12.33	-64.20
CC(C1=CC=CC=C1)[NH+]1CCN(C(=O)C=CC2=CC(C(=O)[O-])=CO2)CC1	REAL300004475726	1	48	0.0	-76.17	381.04	10.81	-65.36
CC(C1=CC=CC=C1)[NH+]1CCN(C(=O)C2=CC=CC=C2CCC(=O)[O-])CC1	REAL300004475727	1	53	0.0	-72.15	401.82	12.47	-59.68
CC(C1=CC=CC=C1)[NH+]1CCN(C(=O)COCC2=C(C(=O)[O-])N=CO2)CC1	REAL300004475728	1	50	0.0	-83.50	388.05	6.83	-76.67
CC(C1=CC=CC=C1)[NH+]1CCN(C(=O)C=CC2=CC=C(C(=O)[O-])O2)CC1	REAL300004475729	1	48	0.0	-69.82	382.60	11.15	-58.67
CC(C1=CC=CC=C1)[NH+]1CCN(C(=O)[C@H]2CC[C@@H](C(=O)[O-])C2)CC1	REAL300004475730	1	50	0.0	-83.93	367.85	10.75	-73.18
CC1=CC=C(C(=O)N2CC[NH+](C(C)C3=CC=CC=C3)CC2)C=C1C(=O)[O-]	REAL300004475731	1	50	0.0	-80.89	379.22	11.57	-69.32
CC(C1=CC=CC=C1)[NH+]1CCN(C(=O)C2=CN=CC(C(=O)[O-])=C2)CC1	REAL300004475732	1	46	0.0	-60.16	358.26	9.25	-50.91
CC1=NC=C(C(=O)[O-])C=C1C(=O)N1CC[NH+](C(C)C2=CC=CC=C2)CC1	REAL300004475733	1	49	0.0	-62.06	376.07	9.84	-52.22
CC(C1=CC=CC=C1)[NH+]1CCN(C(=O)CN2C=CC(C(=O)[O-])=N2)CC1	REAL300004475734	1	47	0.0	-99.61	369.16	9.52	-90.09
CC(C1=CC=CC=C1)[NH+]1CCN(C(=O)CCCN2C=CC(C(=O)[O-])=N2)CC1	REAL300004475735	1	53	0.0	-98.85	412.75	10.92	-87.93
CC(C1=CC=CC=C1)[NH+]1CCN(C(=O)[C@H]2CC[C@H]2C(=O)[O-])CC1	REAL300004475736	1	47	0.0	-54.92	349.66	10.17	-44.75
CC(C1=CC=CC=C1)[NH+]1CCN(C(=O)[C@H]2CC[C@@H](CCC(=O)[O-])O2)CC1	REAL300004475737	1	54	0.0	-84.22	403.96	11.17	-73.05
CC(C1=CC=CC=C1)[NH+]1CCN(C(=O)CC[C@@H]2C[C@H](C(=O)[O-])CO2)CC1	REAL300004475738	1	54	0.0	-74.80	405.83	10.17	-64.63
CC(C1=CC=CC=C1)[NH+]1CCN(C(=O)[C@H]2CC[C@H]2C(=O)[O-])CC1	REAL300004475739	1	47	0.0	-54.92	349.66	10.17	-44.75
CC(C1=CC=CC=C1)[NH+]1CCN(C(=O)[C@H]2C[C@H]2C(=O)[O-])CC1	REAL300004475740	1	44	0.0	-72.42	337.09	9.80	-62.62
CC1=C(C(=O)N2CC[NH+](C(C)C3=CC=CC=C3)CC2)OC(C(=O)[O-])=C1	REAL300004475741	1	47	0.0	-62.51	357.93	10.15	-52.36
CC(C1=CC=CC=C1)[NH+]1CCN(C(=O)[C@@H]2C3C=CC(CC3)[C@@H]2C(=O)[O-])CC1	REAL300004475742	1	55	0.0	-63.51	393.38	12.49	-51.02
CCC(C(=O)[O-])C(=O)N1CC[NH+](C(C)C2=CC=CC=C2)CC1	REAL300004475743	1	46	0.0	-46.45	343.30	9.62	-36.83
CC(C)C(C(=O)[O-])C(=O)N1CC[NH+](C(C)C2=CC=CC=C2)CC1	REAL300004475744	1	49	0.0	-46.16	359.37	10.19	-35.97
CC(C1=CC=CC=C1)[NH+]1CCN(C(=O)[C@H]2CCCC[C@H]2C(=O)[O-])CC1	REAL300004475745	1	53	0.0	-70.53	375.15	11.85	-58.68
CC(C1=CC=CC=C1)N1CCN(C(=O)C[N@@H+]2CCCC(C(=O)[O-])C2)CC1	REAL300004475746	0	55	0.0	-46.63	404.23	9.65	-36.98
CC(C1=CC=CC=C1)N1CCN(C(=O)C[N@H+]2CCCC(C(=O)[O-])C2)CC1	REAL300004475746	1	55	0.0	-43.74	396.00	9.09	-34.65
CC(C1=CC=CC=C1)[NH+]1CCN(C(=O)[C@@H]2C[C@H]2C(=O)[O-])CC1	REAL300004475747	1	44	0.0	-70.57	338.97	9.88	-60.69
CC(C1=CC=CC=C1)[NH+]1CCN(C(=O)C2(C(=O)[O-])CC2C2=CC=CC=C2)CC1	REAL300004475748	1	54	0.0	-54.78	395.33	12.55	-42.23
CC(C1=CC=CC=C1)[NH+]1CCN(C(=O)C2=C(CC(=O)[O-])C3=CC=CC=C3N2)CC1	REAL300004475749	1	54	0.0	-73.08	409.13	11.23	-61.85
CC(C1=CC=CC=C1)[NH+]1CCN(C(=O)CN2C=C(C(=O)[O-])C3=CC=CC=C32)CC1	REAL300004475750	1	54	0.0	-95.11	421.57	13.42	-81.69
CC(C1=CC=CC=C1)[NH+]1CCN(C(=O)C2CC3(CC3C(=O)[O-])C2)CC1	REAL300004475751	1	51	0.0	-84.01	386.46	11.75	-72.26
CC(C1=CC=CC=C1)[NH+]1CCN(C(=O)[C@H]2C[C@@H](C(=O)[O-])C2)CC1	REAL300004475752	1	47	0.0	-76.53	354.77	10.29	-66.24
CC(C)[C@@]1(C(=O)[O-])C[C@@H]1C(=O)N1CC[NH+](C(C)C2=CC=CC=C2)CC1	REAL300004475753	1	53	0.0	-82.47	390.13	12.39	-70.08
CC1=CC=C(C(=O)[O-])C=C1C(=O)N1CC[NH+](C(C)C2=CC=CC=C2)CC1	REAL300004475754	1	50	0.0	-64.08	380.86	11.65	-52.43
CC(C1=CC=CC=C1)[NH+]1CCN(C(=O)C2CC(C)(C(=O)[O-])C2)CC1	REAL300004475755	1	50	0.0	-62.23	372.15	10.79	-51.44
CC(C1=CC=CC=C1)[NH+]1CCN(C(=O)C2=C(C(=O)[O-])SC=C2)CC1	REAL300004475756	1	44	0.0	-73.77	343.21	10.68	-63.09
CC(C1=CC=CC=C1)[NH+]1CCN(C(=O)C2=CC(C(=O)[O-])=NN2)CC1	REAL300004475757	1	44	0.0	-80.21	343.57	7.82	-72.39
CC1=C(C(=O)[O-])C=NC=C1C(=O)N1CC[NH+](C(C)C2=CC=CC=C2)CC1	REAL300004475758	1	49	0.0	-70.64	371.19	9.70	-60.94
CCCC(C(=O)[O-])C(=O)N1CC[NH+](C(C)C2=CC=CC=C2)CC1	REAL300004475759	1	49	0.0	-43.51	357.28	10.28	-33.23
CC1=CC(C(=O)[O-])=CC=C1C(=O)N1CC[NH+](C(C)C2=CC=CC=C2)CC1	REAL300004475760	1	50	0.0	-73.23	380.83	11.67	-61.56
CC(C1=CC=CC=C1)[NH+]1CCN(C(=O)C2=CC=C(C(=O)[O-])C=C2Cl)CC1	REAL300004475761	1	47	0.0	-72.56	377.75	11.51	-61.05
CC(C1=CC=CC=C1)[NH+]1CCN(C(=O)C2CC3(CC(C(=O)[O-])C3)C2)CC1	REAL300004475762	1	54	0.0	-79.37	403.58	12.19	-67.18
COC1=CC(C(=O)[O-])=NC(C(=O)N2CC[NH+](C(C)C3=CC=CC=C3)CC2)=C1	REAL300004475763	1	50	0.0	-50.01	380.86	9.04	-40.97
CC(C1=CC=CC=C1)[NH+]1CCN(C(=O)C2=CC=C(C(=O)[O-])N2C)CC1	REAL300004475764	1	48	0.0	-74.82	362.03	10.25	-64.57
CC(C1=CC=CC=C1)[NH+]1CCN(C(=O)C2(C(=O)[O-])CC=CC2)CC1	REAL300004475765	1	48	0.0	-54.43	351.47	10.34	-44.09
CC(C1=CC=CC=C1)[NH+]1CCN(C(=O)C2=CC=C(CCC(=O)[O-])C=C2)CC1	REAL300004475766	1	53	0.0	-75.33	404.22	12.53	-62.80
CC1=NNC(C(=O)N2CC[NH+](C(C)C3=CC=CC=C3)CC2)=C1C(=O)[O-]	REAL300004475767	1	47	0.0	-74.07	358.63	9.11	-64.96
CC(C1=CC=CC=C1)[NH+]1CCN(C(=O)CC2(CC(=O)[O-])CC2)CC1	REAL300004475768	1	50	0.0	-63.68	365.09	10.72	-52.96
CC(C1=CC=CC=C1)[NH+]1CCN(C(=O)C2CC3(C2)C(C(=O)[O-])C3(F)F)CC1	REAL300004475769	1	51	0.0	-65.06	387.54	11.46	-53.60
CC(C1=CC=CC=C1)[NH+]1CCN(C(=O)C2=CSC(C(=O)[O-])=N2)CC1	REAL300004475770	1	43	0.0	-54.85	349.83	9.03	-45.82
COC(C(=O)[O-])C(=O)N1CC[NH+](C(C)C2=CC=CC=C2)CC1	REAL300004475771	1	44	0.0	-55.88	333.20	8.70	-47.18
CC(C1=CC=CC=C1)[NH+]1CCN(C(=O)[C@@]2(C)C[C@H]2C(=O)[O-])CC1	REAL300004475772	1	47	0.0	-74.69	356.52	10.18	-64.51
CC1=C(C(=O)N2CC[NH+](C(C)C3=CC=CC=C3)CC2)C=C(C(=O)[O-])S1	REAL300004475773	1	47	0.0	-64.97	374.02	10.88	-54.09
CC1=C(C(=O)[O-])C=CC(F)=C1C(=O)N1CC[NH+](C(C)C2=CC=CC=C2)CC1	REAL300004475774	1	50	0.0	-63.71	391.24	11.73	-51.98
CC(C1=CC=CC=C1)[NH+]1CCN(C(=O)CCC2=CC=CN=C2C(=O)[O-])CC1	REAL300004475776	1	52	0.0	-70.71	396.71	10.88	-59.83
CC(C1=CC=CC=C1)[NH+]1CCN(C(=O)C23CC(C(=O)[O-])(C2)CO3)CC1	REAL300004475777	1	49	0.0	-68.06	370.84	9.19	-58.87
CC(C1=CC=CC=C1)[NH+]1CCN(C(=O)/C=C/C2=CC=C(C(=O)[O-])C=C2)CC1	REAL300004475778	1	51	0.0	-80.31	396.50	12.56	-67.75
CC(C1=CC=CC=C1)[NH+]1CCN(C(=O)C2(C(=O)[O-])CC2C)CC1	REAL300004475779	1	47	0.0	-53.16	352.67	10.14	-43.02
CC(C1=CC=CC=C1)[NH+]1CCN(C(=O)C2(C(=O)[O-])CC3(CCC3)C2)CC1	REAL300004475780	1	54	0.0	-58.59	393.40	11.72	-46.87
CC(C1=CC=CC=C1)[NH+]1CCN(C(=O)C2=C(C(=O)[O-])C=NN2C)CC1	REAL300004475781	1	47	0.0	-74.49	369.62	8.70	-65.79
CC(C1=CC=CC=C1)[NH+]1CCN(C(=O)C2=CC3=C(N2)C(C(=O)[O-])=CS3)CC1	REAL300004475782	1	48	0.0	-61.92	384.98	10.57	-51.35
CC(C1=CC=CC=C1)[NH+]1CCN(C(=O)C2=CC3=C(C=C(C(=O)[O-])S3)N2)CC1	REAL300004475783	1	48	0.0	-79.07	378.62	10.35	-68.72
CC(C1=CC=CC=C1)[NH+]1CCN(C(=O)C2=CC3=C(N2)C(C(=O)[O-])=CO3)CC1	REAL300004475784	1	48	0.0	-64.21	376.32	9.71	-54.50
CC1=C(C(=O)[O-])C=CC=C1C(=O)N1CC[NH+](C(C)C2=CC=CC=C2)CC1	REAL300004475785	1	50	0.0	-78.24	368.39	11.20	-67.04
CC(C1=CC=CC=C1)[NH+]1CCN(C(=O)C=CC2=CC=C(C(=O)[O-])N=C2)CC1	REAL300004475786	1	50	0.0	-81.15	392.29	10.78	-70.37
C=C1CCC1(C(=O)[O-])C(=O)N1CC[NH+](C(C)C2=CC=CC=C2)CC1	REAL300004475787	1	48	0.0	-58.75	357.94	10.30	-48.45
CC(C1=CC=CC=C1)[NH+]1CCN(C(=O)[C@@H]2[C@H]3CC[C@H](O3)[C@@H]2C(=O)[O-])CC1	REAL300004475789	1	52	0.0	-67.58	382.42	9.46	-58.12
CC(C1=CC=CC=C1)[NH+]1CCN(C(=O)C2=CC=CC3=C(C(=O)[O-])C=CC=C23)CC1	REAL300004475790	1	53	0.0	-78.55	401.76	13.08	-65.47
CC(C)[C@]1(C(=O)N2CC[NH+](C(C)C3=CC=CC=C3)CC2)C[C@H]1C(=O)[O-]	REAL300004475791	1	53	0.0	-53.99	387.17	10.92	-43.07
CC1=CC(C(=O)[O-])=CC=C1CC(=O)N1CC[NH+](C(C)C2=CC=CC=C2)CC1	REAL300004475792	1	53	0.0	-90.62	396.67	12.21	-78.41
CC(C1=CC=CC=C1)[NH+]1CCN(C(=O)CC2=CC(C(=O)[O-])=CS2)CC1	REAL300004475793	1	47	0.0	-84.91	379.27	11.20	-73.71
CC(C1=CC=CC=C1)[NH+]1CCN(C(=O)CC2=CC=C(C(=O)[O-])C(F)=C2)CC1	REAL300004475794	1	50	0.0	-91.01	392.27	12.09	-78.92
CC(C1=CC=CC=C1)[NH+]1CCN(C(=O)[C@H]2[C@@H](C(=O)[O-])C2(C)C)CC1	REAL300004475795	1	50	0.0	-68.40	369.47	10.86	-57.54
CC(C1=CC=CC=C1)[NH+]1CCN(C(=O)C2=C3CCCCC3=C(C(=O)[O-])S2)CC1	REAL300004475796	1	54	0.0	-71.18	402.36	12.14	-59.04
CC(C1=CC=CC=C1)[NH+]1CCN(C(=O)C23CCC(C(=O)[O-])(CC2)CC3)CC1	REAL300004475797	1	57	0.0	-78.42	397.64	11.67	-66.75
CC1(O)CCCCC1C1CCCN1C(=O)C[N@@H+]1CCCC(C(=O)[O-])C1	REAL300004475875	0	57	0.0	-46.06	391.01	8.57	-37.49
CC1(O)CCCCC1C1CCCN1C(=O)C[N@H+]1CCCC(C(=O)[O-])C1	REAL300004475875	1	57	0.0	-42.45	389.14	8.15	-34.30
CS(=O)CC1=CC=C(CNC(=O)C[N@@H+]2CCCC(C(=O)[O-])C2)C=C1	REAL300004476004	0	48	0.0	-56.92	386.14	6.65	-50.27
CS(=O)CC1=CC=C(CNC(=O)C[N@H+]2CCCC(C(=O)[O-])C2)C=C1	REAL300004476004	1	48	0.0	-55.97	384.23	6.20	-49.77
CS(=O)(=O)C1(CNC(=O)C[N@@H+]2CCCC(C(=O)[O-])C2)CCCC1	REAL300004476134	1	49	0.0	-49.17	366.48	5.06	-44.11
CS(=O)(=O)C1(CNC(=O)C[N@H+]2CCCC(C(=O)[O-])C2)CCCC1	REAL300004476134	1	49	0.0	-53.65	372.66	5.09	-48.56
COC1(CNC(=O)C[N@@H+]2CCCC(C(=O)[O-])C2)CCC(C2=CC=CC=C2)CC1	REAL300004476260	0	60	0.0	-47.23	432.59	10.24	-36.99
COC1(CNC(=O)C[N@H+]2CCCC(C(=O)[O-])C2)CCC(C2=CC=CC=C2)CC1	REAL300004476260	1	60	0.0	-48.72	438.85	10.27	-38.45
CCS(=O)(=O)N1CCN(C(=O)C[N@@H+]2CCCC(C(=O)[O-])C2)[C@H](C)C1	REAL300004476390	0	51	0.0	-53.13	378.65	5.46	-47.67
CCS(=O)(=O)N1CCN(C(=O)C[N@H+]2CCCC(C(=O)[O-])C2)[C@H](C)C1	REAL300004476390	1	51	0.0	-57.57	385.28	5.47	-52.10
O=C([O-])C1CCC[N@H+](CC(=O)N2CCCN(C3=CC=CC=C3Cl)CC2)C1	REAL300004476506	0	52	0.0	-49.16	392.80	10.54	-38.62
O=C([O-])C1CCC[N@@H+](CC(=O)N2CCCN(C3=CC=CC=C3Cl)CC2)C1	REAL300004476506	1	52	0.0	-45.85	391.79	9.85	-36.00
O=C([O-])C1CCC[N@@H+](CC(=O)NCC2=CC(Cl)=CC(Cl)=C2O)C1	REAL300004476632	1	41	0.0	-47.41	353.21	5.65	-41.76
O=C([O-])C1CCC[N@H+](CC(=O)NCC2=CC(Cl)=CC(Cl)=C2O)C1	REAL300004476632	1	41	0.0	-46.90	351.29	5.20	-41.70
O=C([O-])C1CCC[N@H+](CC(=O)N2CCCC(C3=CC=NC=C3)C2)C1	REAL300004476759	0	49	0.0	-47.30	359.53	8.73	-38.57
O=C([O-])C1CCC[N@@H+](CC(=O)N2CCCC(C3=CC=NC=C3)C2)C1	REAL300004476759	1	49	0.0	-50.66	367.00	9.19	-41.47
CC(NC(=O)C[N@@H+]1CCCC(C(=O)[O-])C1)C1=NC=CN1C1=CC=CC=C1	REAL300004476885	0	50	0.0	-46.94	384.36	9.20	-37.74
CC(NC(=O)C[N@H+]1CCCC(C(=O)[O-])C1)C1=NC=CN1C1=CC=CC=C1	REAL300004476885	1	50	0.0	-46.84	385.22	9.66	-37.18
CC(NC(=O)C[N@@H+]1CCCC(C(=O)[O-])C1)C1=NC=CN1C1=CC=CC=C1	REAL300004477016	0	50	0.0	-46.94	384.36	9.20	-37.74
CC(NC(=O)C[N@H+]1CCCC(C(=O)[O-])C1)C1=NC=CN1C1=CC=CC=C1	REAL300004477016	1	50	0.0	-46.84	385.22	9.66	-37.18
COCCOC1=CC=C(CNC(=O)C[N@@H+]2CCCC(C(=O)[O-])C2)N=N1	REAL300004477146	0	49	0.0	-50.97	388.14	2.93	-48.04
COCCOC1=CC=C(CNC(=O)C[N@H+]2CCCC(C(=O)[O-])C2)N=N1	REAL300004477146	1	49	0.0	-54.99	394.87	2.97	-52.02
C[NH+](C)CC(CO)NC(=O)C1CCCN1S(=O)(=O)C1=CC=C(C(=O)[O-])O1	REAL300004477198	0	49	0.0	-87.12	406.17	2.10	-85.02
C[NH+](C)CC(CO)NC(=O)C1=CC=CC=C1SCC1=C(C(=O)[O-])C=CO1	REAL300004477199	0	48	0.0	-84.06	397.86	6.48	-77.58
CC(SC1=CC=CC=C1C(=O)NC(CO)C[NH+](C)C)C(=O)[O-]	REAL300004477200	0	44	0.0	-79.49	354.39	5.22	-74.27
CCOC1=CC(C(=O)NC(CO)C[NH+](C)C)=CC=C1OCC(=O)[O-]	REAL300004477201	0	48	0.0	-78.96	383.84	4.41	-74.55
C[NH+](C)CC(CO)NC(=O)CNS(=O)(=O)C1=CC=C(C(=O)[O-])C=C1	REAL300004477202	0	45	0.0	-74.71	380.30	-0.17	-74.88
C[NH+](C)CC(CO)NC(=O)C1=CC(C(=O)[O-])=CC([N+](=O)[O-])=C1	REAL300004477203	0	39	0.0	-74.63	329.73	4.11	-70.52
CC1=NN(C2=CC=C(C(=O)NC(CO)C[NH+](C)C)C=C2)C(C)=C1CCC(=O)[O-]	REAL300004477204	0	56	0.0	-78.65	440.67	7.08	-71.57
C[NH+](C)CC(CO)NC(=O)C1=CC(C(=O)[O-])=CC([N+](=O)[O-])=C1	REAL300004477205	0	39	0.0	-74.63	329.73	4.11	-70.52
CC1=C(C(=O)[O-])C=NN1C1=CC=C(C(=O)NC(CO)C[NH+](C)C)C=C1	REAL300004477206	0	47	0.0	-80.10	376.77	5.01	-75.09
C[NH+](C)CC(CO)NC(=O)C1=CC(C(=O)[O-])=NN1C1=CC=CC=C1	REAL300004477207	0	44	0.0	-72.72	359.40	4.48	-68.24
CC1=CC(C(=O)NC(CO)C[NH+](C)C)=CC(C)=C1OCC(=O)[O-]	REAL300004477208	0	47	0.0	-76.33	376.67	5.28	-71.05
C[NH+](C)CC(CO)NC(=O)C1=CC(Br)=CC(C(=O)[O-])=C1	REAL300004477209	0	37	0.0	-75.12	323.01	4.09	-71.03
C[NH+](C)CC(CO)NC(=O)C1=CC=CC=C1C1=CC=CC=C1C(=O)[O-]	REAL300004477210	0	47	0.0	-58.59	367.90	6.80	-51.79
C[NH+](C)CC(CO)NC(=O)C1=CC=NC2=C(C(=O)[O-])C=NN21	REAL300004477211	0	39	0.0	-72.76	323.43	2.75	-70.01
C[NH+](C)CC(CO)NC(=O)C1=C(CC(=O)[O-])C2=CC=CC=C2N1	REAL300004477212	0	44	0.0	-80.50	353.72	4.16	-76.34
C[NH+](C)CC(CO)NC(=O)CC1CCCC2=CC=C(C(=O)[O-])C=C21	REAL300004477213	0	50	0.0	-67.55	380.48	6.34	-61.21
C[NH+](C)CC(CO)NC(=O)C1CC(C(=O)[O-])=NN1C1=CC=CC=C1	REAL300004477214	0	46	0.0	-75.98	370.07	4.03	-71.95
C[NH+](C)CC(CO)NC(=O)COCC1=C(C(=O)[O-])N=CO1	REAL300004477215	0	40	0.0	-83.60	334.34	-0.81	-84.41
C[NH+](C)CC(CO)NC(=O)C1(C(=O)[O-])CC1C1=CC=CC=C1	REAL300004477216	0	44	0.0	-49.18	341.57	5.26	-43.92
C[NH+](C)CC(CO)NC(=O)C1=C(CC(=O)[O-])C2=CC=CC=C2N1	REAL300004477217	0	44	0.0	-80.50	353.72	4.16	-76.34
C[NH+](C)CC(CO)NC(=O)CN1C=C(C(=O)[O-])C2=CC=CC=C21	REAL300004477218	0	44	0.0	-90.51	359.60	5.57	-84.94
C[NH+](C)CC(CO)NC(=O)C1=CC=C(C(=O)[O-])C=C1Cl	REAL300004477219	0	37	0.0	-72.86	313.76	3.95	-68.91
C[NH+](C)CC(CO)NC(=O)C1CC2(C1)C(C(=O)[O-])C2(F)F	REAL300004477220	0	41	0.0	-74.58	331.36	4.63	-69.95
C[NH+](C)CC(CO)NC(=O)C1=CC2=C(SC(C(=O)[O-])=C2)S1	REAL300004477221	0	37	0.0	-74.58	331.59	4.03	-70.55
COC1=CC(C(=O)[O-])=C(Cl)C(C(=O)NC(CO)C[NH+](C)C)=C1	REAL300004477222	0	41	0.0	-75.33	339.48	3.14	-72.19
C[NH+](C)CC(CO)NC(=O)C1=CC2=C(C(=O)[O-])C=CC=C2S1	REAL300004477223	0	40	0.0	-79.76	336.90	4.75	-75.01
C[NH+](C)CC(CO)NC(=O)C1=CC2=C(N1)C(C(=O)[O-])=CS2	REAL300004477224	0	38	0.0	-62.39	326.90	2.49	-59.90
C[NH+](C)CC(CO)NC(=O)C1=CC2=C(C=C(C(=O)[O-])S2)N1	REAL300004477225	0	38	0.0	-75.56	326.93	2.60	-72.96
C[NH+](C)CC(CO)NC(=O)C1=CC=CC2=C(C(=O)[O-])C=CC=C12	REAL300004477226	0	43	0.0	-81.25	336.83	5.46	-75.79
C[NH+](C)CC(CO)NC(=O)C1=C2CCCCC2=C(C(=O)[O-])S1	REAL300004477227	0	44	0.0	-65.85	350.58	4.98	-60.87
O=C([O-])C1CCC[N@H+](CC(=O)N2CCC=C(C3=CC=CN=C3)C2)C1	REAL300004477301	0	47	0.0	-51.82	362.95	9.32	-42.50
O=C([O-])C1CCC[N@@H+](CC(=O)N2CCC=C(C3=CC=CN=C3)C2)C1	REAL300004477301	1	47	0.0	-51.05	363.11	9.30	-41.75
O=C([O-])C1CCC[N@H+](CC(=O)N2CCC(C(F)(F)F)C3(CCOCC3)C2)C1	REAL300004477415	0	54	0.0	-52.85	382.88	8.65	-44.20
O=C([O-])C1CCC[N@@H+](CC(=O)N2CCC(C(F)(F)F)C3(CCOCC3)C2)C1	REAL300004477415	1	54	0.0	-51.98	382.49	8.62	-43.36
NS(=O)(=O)C1=CC=CC=C1CNC(=O)C[N@@H+]1CCCC(C(=O)[O-])C1	REAL300004477530	0	45	0.0	-59.70	352.36	3.43	-56.27
NS(=O)(=O)C1=CC=CC=C1CNC(=O)C[N@H+]1CCCC(C(=O)[O-])C1	REAL300004477530	1	45	0.0	-55.11	350.44	2.98	-52.13
O=C([O-])C1CCC[N@H+](CC(=O)NC2CC(C(F)(F)F)C2)C1	REAL300004477626	0	40	0.0	-49.37	315.86	6.99	-42.38
O=C([O-])C1CCC[N@@H+](CC(=O)NC2CC(C(F)(F)F)C2)C1	REAL300004477626	1	40	0.0	-51.00	322.06	6.84	-44.16
COC1=NC(C)=CC(C)=C1CNC(=O)C[N@@H+]1CCCC(C(=O)[O-])C1	REAL300004477734	0	49	0.0	-47.55	375.14	5.31	-42.24
COC1=NC(C)=CC(C)=C1CNC(=O)C[N@H+]1CCCC(C(=O)[O-])C1	REAL300004477734	1	49	0.0	-46.94	373.21	4.86	-42.08
O=C([O-])C1=CC=C2NC(CNC(=O)C3CC[NH+](CC4=CC=CC=C4)CC3)=NC2=C1	REAL300004478875	0	53	0.0	-82.86	422.51	9.52	-73.34
O=C([O-])C1=CC=C2NC(CNC(=O)C3CCC[N@@H+]3CC3=CC=CC=C3)=NC2=C1	REAL300004479447	0	50	0.0	-74.78	399.26	8.43	-66.35
O=C([O-])C1=CC=C2NC(CNC(=O)C3CCC[N@H+]3CC3=CC=CC=C3)=NC2=C1	REAL300004479447	1	50	0.0	-76.28	405.03	8.95	-67.33
O=C([O-])C1=CC=C2NC(CNC(=O)C3CC[NH+](C4CC4)CC3)=NC2=C1	REAL300004480304	0	47	0.0	-79.49	370.85	7.15	-72.34
O=C([O-])C1=CC=C2NC(CNC(=O)C3CCC[N@@H+]3C3CC3)=NC2=C1	REAL300004480330	0	44	0.0	-74.27	354.39	6.38	-67.89
O=C([O-])C1=CC=C2NC(CNC(=O)C3CCC[N@H+]3C3CC3)=NC2=C1	REAL300004480330	1	44	0.0	-73.19	353.94	6.61	-66.58
CC1=[NH+]C=C2CCC(C(=O)NCC3=NC4=CC(C(=O)[O-])=CC=C4N3)CN21	REAL300004480336	1	45	0.0	-72.88	369.05	7.03	-65.85
O=C([O-])C1=CC=C2NC(CNC(=O)C(C[NH+]3CCCC3)C3=CC=CC=C3)=NC2=C1	REAL300004480337	0	53	0.0	-75.28	424.36	9.40	-65.88
C[N@@H+]1CCCCC1C(=O)NCC1=NC2=CC(C(=O)[O-])=CC=C2N1	REAL300004480416	0	43	0.0	-77.59	334.07	5.72	-71.87
C[N@H+]1CCCCC1C(=O)NCC1=NC2=CC(C(=O)[O-])=CC=C2N1	REAL300004480416	1	43	0.0	-76.77	343.35	5.90	-70.87
CC(C(=O)NCC1=NC2=CC(C(=O)[O-])=CC=C2N1)N1CC[NH+](C)CC1	REAL300004480417	1	48	0.0	-79.56	374.68	4.13	-75.43
C[N@@H+]1CCCC[C@H]1C(=O)NCC1=NC2=CC(C(=O)[O-])=CC=C2N1	REAL300004480458	0	43	0.0	-74.18	343.35	5.89	-68.29
C[N@H+]1CCCC[C@H]1C(=O)NCC1=NC2=CC(C(=O)[O-])=CC=C2N1	REAL300004480458	1	43	0.0	-76.16	334.06	5.71	-70.45
C[NH+]1CCC(C(=O)NCC2=NC3=CC(C(=O)[O-])=CC=C3N2)CC1	REAL300004480542	0	43	0.0	-82.11	346.00	5.95	-76.16
O=C([O-])C1=CC=C2NC(CNC(=O)C3=CN4C=[NH+]C=C4C=C3)=NC2=C1	REAL300004480571	0	38	0.0	-79.57	331.58	7.80	-71.77
C[NH+](C)CC1(C(=O)NCC2=NC3=CC(C(=O)[O-])=CC=C3N2)CCCCC1	REAL300004480606	0	52	0.0	-84.29	389.91	7.68	-76.61
C[N@H+](CCC(=O)NCC1=NC2=CC(C(=O)[O-])=CC=C2N1)C1CCCCC1	REAL300004480611	0	52	0.0	-80.10	399.83	7.89	-72.21
C[N@@H+](CCC(=O)NCC1=NC2=CC(C(=O)[O-])=CC=C2N1)C1CCCCC1	REAL300004480611	1	52	0.0	-80.43	399.82	7.88	-72.55
C[N@@H+]1CCCC1C(=O)NCC1=NC2=CC(C(=O)[O-])=CC=C2N1	REAL300004480627	0	40	0.0	-75.70	327.37	5.31	-70.39
C[N@H+]1CCCC1C(=O)NCC1=NC2=CC(C(=O)[O-])=CC=C2N1	REAL300004480627	1	40	0.0	-75.75	321.42	4.84	-70.91
O=C([O-])C1=CC=C2NC(CNC(=O)C3CCC[N@@H+]3CC3=CC=C(F)C=C3)=NC2=C1	REAL300004480632	1	50	0.0	-83.15	413.11	9.06	-74.09
O=C([O-])C1=CC=C2NC(CNC(=O)C3CCC[N@H+]3CC3=CC=C(F)C=C3)=NC2=C1	REAL300004480632	1	50	0.0	-80.96	411.71	9.02	-71.94
C[NH+]1CCC(C(=O)NCC2=NC3=CC(C(=O)[O-])=CC=C3N2)CC1	REAL300004480683	0	43	0.0	-82.11	346.00	5.95	-76.16
O=C([O-])C1=CC=C2NC(CNC(=O)C3=CC=C(NC4=CC=[NH+]C=C4)C=C3)=NC2=C1	REAL300004480687	0	46	0.0	-80.77	390.65	6.92	-73.85
O=C([O-])C1=CC=C2NC(CNC(=O)C3CCCC[N@@H+]3C3CCCC3)=NC2=C1	REAL300004480707	0	53	0.0	-73.94	399.37	8.10	-65.84
O=C([O-])C1=CC=C2NC(CNC(=O)C3CCCC[N@H+]3C3CCCC3)=NC2=C1	REAL300004480707	1	53	0.0	-72.38	398.97	8.10	-64.28
O=C([O-])C1=CC=C2NC(CNC(=O)C3CCC([NH+]4CCOCC4)CC3)=NC2=C1	REAL300004480708	0	54	0.0	-82.81	413.15	6.56	-76.25
CC1=[NH+]C=CN1CCCC(=O)NCC1=NC2=CC(C(=O)[O-])=CC=C2N1	REAL300004480743	1	44	0.0	-76.57	372.38	7.21	-69.36
O=C([O-])C1=CC=C2NC(CNC(=O)CCCC[NH+]3CCOCC3)=NC2=C1	REAL300004480744	1	50	0.0	-82.46	399.69	5.91	-76.55
CC[N@H+](CC1=CC=C(C(=O)NCC2=NC3=CC(C(=O)[O-])=CC=C3N2)C=C1)C(C)C	REAL300004480747	0	55	0.0	-80.62	428.11	9.40	-71.22
CC[N@@H+](CC1=CC=C(C(=O)NCC2=NC3=CC(C(=O)[O-])=CC=C3N2)C=C1)C(C)C	REAL300004480747	1	55	0.0	-82.48	419.71	9.15	-73.33
C[N@@H+]1CCC[C@@H]1C(=O)NCC1=NC2=CC(C(=O)[O-])=CC=C2N1	REAL300004480750	0	40	0.0	-78.99	321.40	4.85	-74.14
C[N@H+]1CCC[C@@H]1C(=O)NCC1=NC2=CC(C(=O)[O-])=CC=C2N1	REAL300004480750	1	40	0.0	-76.14	326.43	5.37	-70.77
C[NH+](C)C1(C(=O)NCC2=NC3=CC(C(=O)[O-])=CC=C3N2)CC1	REAL300004480759	0	40	0.0	-75.56	328.02	4.96	-70.60
O=C([O-])C1=CC=C2NC(CNC(=O)C3CC[N@H+](CC4=CC=CC=C4)C3)=NC2=C1	REAL300004480805	0	50	0.0	-81.51	406.43	8.75	-72.76
O=C([O-])C1=CC=C2NC(CNC(=O)C3CC[N@@H+](CC4=CC=CC=C4)C3)=NC2=C1	REAL300004480805	1	50	0.0	-80.23	406.42	8.80	-71.43
O=C([O-])C1=CC=C2NC(CNC(=O)C3CC[NH+](C4CCSC4)CC3)=NC2=C1	REAL300004480806	0	51	0.0	-85.26	405.23	8.19	-77.07
O=C([O-])C1=CC=C2NC(CNC(=O)CC3([NH+]4CCOCC4)CCCC3)=NC2=C1	REAL300004480830	0	54	0.0	-80.44	394.34	5.96	-74.48
CCC(C(=O)NCC1=NC2=CC(C(=O)[O-])=CC=C2N1)[NH+](CC)CC	REAL300004480834	0	48	0.0	-73.63	367.55	6.59	-67.04
CC(C(=O)NCC1=NC2=CC(C(=O)[O-])=CC=C2N1)[N@H+](C)CC1=CC=CC=C1	REAL300004480836	0	49	0.0	-79.40	396.56	8.29	-71.11
CC(C(=O)NCC1=NC2=CC(C(=O)[O-])=CC=C2N1)[N@@H+](C)CC1=CC=CC=C1	REAL300004480836	1	49	0.0	-80.25	396.19	8.28	-71.97
C[NH+](C)CC1=CC=C(C(=O)NCC2=NC3=CC(C(=O)[O-])=CC=C3N2)C=N1	REAL300004480869	0	45	0.0	-83.39	375.38	6.31	-77.08
CCC[NH+](CCC)CCCC(=O)NCC1=NC2=CC(C(=O)[O-])=CC=C2N1	REAL300004480875	0	54	0.0	-79.67	419.50	8.22	-71.45
CC[N@H+](C)C(C(=O)NCC1=NC2=CC(C(=O)[O-])=CC=C2N1)C1=CC=CC=C1	REAL300004480876	0	49	0.0	-76.75	394.84	8.42	-68.33
CC[N@@H+](C)C(C(=O)NCC1=NC2=CC(C(=O)[O-])=CC=C2N1)C1=CC=CC=C1	REAL300004480876	1	49	0.0	-73.07	394.82	8.41	-64.66
C[N@@H+]1CCOC(C(=O)NCC2=NC3=CC(C(=O)[O-])=CC=C3N2)C1	REAL300004480878	1	41	0.0	-86.63	338.80	4.75	-81.88
C[N@H+]1CCOC(C(=O)NCC2=NC3=CC(C(=O)[O-])=CC=C3N2)C1	REAL300004480878	1	41	0.0	-84.25	331.69	4.59	-79.66
CC[NH+](CC)C(C(=O)NCC1=NC2=CC(C(=O)[O-])=CC=C2N1)C1=CC=CC=C1	REAL300004480880	0	52	0.0	-77.59	400.12	8.64	-68.95
CC(C)C1=[NH+]C=CN1CC(=O)NCC1=NC2=CC(C(=O)[O-])=CC=C2N1	REAL300004480889	1	44	0.0	-74.51	367.07	7.02	-67.49
C[NH+](C)C(C(=O)NCC1=NC2=CC(C(=O)[O-])=CC=C2N1)C1=CC=C(Cl)C=C1	REAL300004480894	1	46	0.0	-78.67	392.81	8.30	-70.37
O=C([O-])C1=CC=C2NC(CNC(=O)C3=CC=C(C[NH+]4CCCC4)C=C3)=NC2=C1	REAL300004480907	0	50	0.0	-83.21	404.38	8.94	-74.27
O=C([O-])C1=CC=C2NC(CNC(=O)C3=CC=CC(C[NH+]4CCCCC4)=C3)=NC2=C1	REAL300004480914	0	53	0.0	-81.37	421.14	9.64	-71.73
C[NH+](C)CC1(C(=O)NCC2=NC3=CC(C(=O)[O-])=CC=C3N2)CC1	REAL300004480919	0	43	0.0	-82.71	353.22	6.07	-76.64
C[NH+](C)CCCCC(=O)NCC1=NC2=CC(C(=O)[O-])=CC=C2N1	REAL300004480928	0	45	0.0	-80.59	366.78	6.44	-74.15
CC(C)C(C(=O)NCC1=NC2=CC(C(=O)[O-])=CC=C2N1)[NH+](C)C	REAL300004480937	0	45	0.0	-75.98	351.43	6.52	-69.46
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CC1=NC(C(=O)N(C)CCC[N@H+](C)CC2=CC=NC=C2)=CC=C1C(=O)[O-]	REAL300004483124	0	50	0.0	-74.80	395.46	9.55	-65.25
CC1=NC(C(=O)N(C)CCC[N@@H+](C)CC2=CC=NC=C2)=CC=C1C(=O)[O-]	REAL300004483124	1	50	0.0	-74.76	395.40	9.55	-65.21
CN(CCC[N@H+](C)CC1=CC=NC=C1)C(=O)C1=CC=C(C(=O)[O-])C=C1	REAL300004483125	0	48	0.0	-83.00	380.42	9.81	-73.19
CN(CCC[N@@H+](C)CC1=CC=NC=C1)C(=O)C1=CC=C(C(=O)[O-])C=C1	REAL300004483125	1	48	0.0	-82.68	380.38	9.80	-72.88
CN(CCC[N@H+](C)CC1=CC=NC=C1)C(=O)[C@H]1CC[C@@H](C(=O)[O-])C1	REAL300004483126	0	51	0.0	-83.34	389.03	9.60	-73.74
CN(CCC[N@@H+](C)CC1=CC=NC=C1)C(=O)[C@H]1CC[C@@H](C(=O)[O-])C1	REAL300004483126	1	51	0.0	-83.60	387.84	9.58	-74.02
CN(CCC[N@H+](C)CC1=CC=NC=C1)C(=O)C1=CC=CC(CC(=O)[O-])=C1	REAL300004483127	0	51	0.0	-81.92	402.56	10.57	-71.35
CN(CCC[N@@H+](C)CC1=CC=NC=C1)C(=O)C1=CC=CC(CC(=O)[O-])=C1	REAL300004483127	1	51	0.0	-81.38	402.55	10.57	-70.81
CN(CCC[N@H+](C)CC1=CC=NC=C1)C(=O)C1=C(CC(=O)[O-])OC=C1	REAL300004483128	0	48	0.0	-78.98	383.78	8.85	-70.13
CN(CCC[N@@H+](C)CC1=CC=NC=C1)C(=O)C1=C(CC(=O)[O-])OC=C1	REAL300004483128	1	48	0.0	-82.93	385.83	8.86	-74.07
CC1=COC(CC(=O)[O-])=C1C(=O)N(C)CCC[N@H+](C)CC1=CC=NC=C1	REAL300004483129	0	51	0.0	-61.79	407.92	9.55	-52.24
CC1=COC(CC(=O)[O-])=C1C(=O)N(C)CCC[N@@H+](C)CC1=CC=NC=C1	REAL300004483129	1	51	0.0	-78.58	413.93	9.72	-68.86
CN(CCC[N@H+](C)CC1=CC=NC=C1)C(=O)C1=CC(C(=O)[O-])=CC=N1	REAL300004483130	0	47	0.0	-79.91	379.35	9.06	-70.85
CN(CCC[N@@H+](C)CC1=CC=NC=C1)C(=O)C1=CC(C(=O)[O-])=CC=N1	REAL300004483130	1	47	0.0	-79.84	378.96	9.12	-70.72
CN(CCC[N@H+](C)CC1=CC=NC=C1)C(=O)C12CC(C(=O)[O-])(C1)C2	REAL300004483131	0	49	0.0	-80.48	382.47	9.55	-70.93
CN(CCC[N@@H+](C)CC1=CC=NC=C1)C(=O)C12CC(C(=O)[O-])(C1)C2	REAL300004483131	1	49	0.0	-80.19	382.42	9.55	-70.64
CN(CCC[N@H+](C)CC1=CC=NC=C1)C(=O)C1(C(=O)[O-])CCC1	REAL300004483132	0	48	0.0	-67.96	363.87	8.74	-59.22
CN(CCC[N@@H+](C)CC1=CC=NC=C1)C(=O)C1(C(=O)[O-])CCC1	REAL300004483132	1	48	0.0	-67.89	363.82	8.74	-59.15
CN(CCC[N@H+](C)CC1=CC=NC=C1)C(=O)C(C)(C)C(=O)[O-]	REAL300004483133	0	47	0.0	-82.99	354.85	8.90	-74.09
CN(CCC[N@@H+](C)CC1=CC=NC=C1)C(=O)C(C)(C)C(=O)[O-]	REAL300004483133	1	47	0.0	-82.24	354.85	8.90	-73.34
CN(CCC[N@H+](C)CC1=CC=NC=C1)C(=O)CC1CCC(C(=O)[O-])CC1	REAL300004483134	0	57	0.0	-83.86	428.79	11.14	-72.72
CN(CCC[N@@H+](C)CC1=CC=NC=C1)C(=O)CC1CCC(C(=O)[O-])CC1	REAL300004483134	1	57	0.0	-84.42	428.80	11.13	-73.29
CN(CCC[N@H+](C)CC1=CC=NC=C1)C(=O)C12CCC(C(=O)[O-])(CC1)C2	REAL300004483135	0	55	0.0	-87.50	409.52	10.25	-77.25
CN(CCC[N@@H+](C)CC1=CC=NC=C1)C(=O)C12CCC(C(=O)[O-])(CC1)C2	REAL300004483135	1	55	0.0	-87.51	409.41	10.27	-77.24
CN(CCC[N@H+](C)CC1=CC=NC=C1)C(=O)C12CCC(C(=O)[O-])(CC1)CC2	REAL300004483136	0	58	0.0	-83.99	418.71	10.57	-73.42
CN(CCC[N@@H+](C)CC1=CC=NC=C1)C(=O)C12CCC(C(=O)[O-])(CC1)CC2	REAL300004483136	1	58	0.0	-83.90	418.56	10.56	-73.34
CN(CCC[N@H+](C)CC1=CC=NC=C1)C(=O)CC(C)(C)CC(=O)[O-]	REAL300004483137	0	53	0.0	-78.75	393.42	9.65	-69.10
CN(CCC[N@@H+](C)CC1=CC=NC=C1)C(=O)CC(C)(C)CC(=O)[O-]	REAL300004483137	1	53	0.0	-78.18	393.42	9.65	-68.53
CN(CCC[N@H+](C)CC1=CC=NC=C1)C(=O)CCCC(=O)[O-]	REAL300004483138	0	47	0.0	-81.40	371.07	8.82	-72.58
CN(CCC[N@@H+](C)CC1=CC=NC=C1)C(=O)CCCC(=O)[O-]	REAL300004483138	1	47	0.0	-80.82	371.07	8.82	-72.00
CC(CC(=O)[O-])CC(=O)N(C)CCC[N@H+](C)CC1=CC=NC=C1	REAL300004483139	0	50	0.0	-80.03	383.67	9.27	-70.76
CC(CC(=O)[O-])CC(=O)N(C)CCC[N@@H+](C)CC1=CC=NC=C1	REAL300004483139	1	50	0.0	-79.49	383.67	9.27	-70.22
CN(CCC[N@H+](C)CC1=CC=NC=C1)C(=O)C1=CC=NC2=C(C(=O)[O-])C=NN21	REAL300004483140	0	50	0.0	-92.16	408.25	9.18	-82.98
CN(CCC[N@@H+](C)CC1=CC=NC=C1)C(=O)C1=CC=NC2=C(C(=O)[O-])C=NN21	REAL300004483140	1	50	0.0	-92.11	408.27	9.17	-82.94
CN(CCC[N@H+](C)CC1=CC=NC=C1)C(=O)C1=C(CC(=O)[O-])C2=CC=CC=C2N1	REAL300004483141	0	55	0.0	-85.18	431.95	11.18	-74.00
CN(CCC[N@@H+](C)CC1=CC=NC=C1)C(=O)C1=C(CC(=O)[O-])C2=CC=CC=C2N1	REAL300004483141	1	55	0.0	-85.72	439.85	10.52	-75.20
CN(CCC[N@H+](C)CC1=CC=NC=C1)C(=O)C1=NOC(C(=O)[O-])=C1	REAL300004483142	0	44	0.0	-72.81	363.02	8.02	-64.79
CN(CCC[N@@H+](C)CC1=CC=NC=C1)C(=O)C1=NOC(C(=O)[O-])=C1	REAL300004483142	1	44	0.0	-73.04	362.38	8.07	-64.97
CN(CCC[N@H+](C)CC1=CC=NC=C1)C(=O)C1(C(=O)[O-])CCCC1	REAL300004483143	0	51	0.0	-70.55	379.69	9.35	-61.20
CN(CCC[N@@H+](C)CC1=CC=NC=C1)C(=O)C1(C(=O)[O-])CCCC1	REAL300004483143	1	51	0.0	-70.71	379.70	9.36	-61.35
CC1=C(C(=O)N(C)CCC[N@H+](C)CC2=CC=NC=C2)C=C(C(=O)[O-])O1	REAL300004483144	0	48	0.0	-78.01	382.31	9.02	-68.99
CC1=C(C(=O)N(C)CCC[N@@H+](C)CC2=CC=NC=C2)C=C(C(=O)[O-])O1	REAL300004483144	1	48	0.0	-77.97	382.31	9.03	-68.94
CC1=C(C(=O)[O-])OC(C(=O)N(C)CCC[N@H+](C)CC2=CC=NC=C2)=C1	REAL300004483145	0	48	0.0	-73.84	385.60	9.22	-64.62
CC1=C(C(=O)[O-])OC(C(=O)N(C)CCC[N@@H+](C)CC2=CC=NC=C2)=C1	REAL300004483145	1	48	0.0	-73.87	385.60	9.21	-64.66
CN(CCC[N@H+](C)CC1=CC=NC=C1)C(=O)CN1C=C(C(=O)[O-])C=N1	REAL300004483146	0	48	0.0	-87.43	391.06	8.32	-79.11
CN(CCC[N@@H+](C)CC1=CC=NC=C1)C(=O)CN1C=C(C(=O)[O-])C=N1	REAL300004483146	1	48	0.0	-86.78	391.01	8.31	-78.47
CN(CCC[N@H+](C)CC1=CC=NC=C1)C(=O)C1=CC=C(C=CC(=O)[O-])O1	REAL300004483147	0	49	0.0	-77.06	401.64	9.86	-67.20
CN(CCC[N@@H+](C)CC1=CC=NC=C1)C(=O)C1=CC=C(C=CC(=O)[O-])O1	REAL300004483147	1	49	0.0	-77.10	401.64	9.86	-67.24
CN(CCC[N@H+](C)CC1=CC=NC=C1)C(=O)C1(C(=O)[O-])CC2(CCC2)C1	REAL300004483148	0	55	0.0	-67.55	408.22	10.47	-57.08
CN(CCC[N@@H+](C)CC1=CC=NC=C1)C(=O)C1(C(=O)[O-])CC2(CCC2)C1	REAL300004483148	1	55	0.0	-61.24	407.90	10.45	-50.79
CN(CCC[N@H+](C)CC1=CC=NC=C1)C(=O)C1=CC=C(OCC(=O)[O-])C=C1	REAL300004483149	0	52	0.0	-82.03	411.42	10.09	-71.94
CN(CCC[N@@H+](C)CC1=CC=NC=C1)C(=O)C1=CC=C(OCC(=O)[O-])C=C1	REAL300004483149	1	52	0.0	-81.67	411.38	10.09	-71.58
CN(CCC[N@H+](C)CC1=CC=NC=C1)C(=O)CCSCC(=O)[O-]	REAL300004483150	0	48	0.0	-78.59	394.10	9.40	-69.19
CN(CCC[N@@H+](C)CC1=CC=NC=C1)C(=O)CCSCC(=O)[O-]	REAL300004483150	1	48	0.0	-78.18	394.10	9.40	-68.78
CN(CCC[N@H+](C)CC1=CC=NC=C1)C(=O)C1=CC=C(C(=O)[O-])C=N1	REAL300004483151	0	47	0.0	-73.90	378.46	9.08	-64.82
CN(CCC[N@@H+](C)CC1=CC=NC=C1)C(=O)C1=CC=C(C(=O)[O-])C=N1	REAL300004483151	1	47	0.0	-74.10	378.47	9.08	-65.02
CN(CCC[N@H+](C)CC1=CC=NC=C1)C(=O)COCC(=O)[O-]	REAL300004483152	0	45	0.0	-83.70	363.20	8.09	-75.61
CN(CCC[N@@H+](C)CC1=CC=NC=C1)C(=O)COCC(=O)[O-]	REAL300004483152	1	45	0.0	-83.06	363.20	8.09	-74.97
CN(CCC[N@H+](C)CC1=CC=NC=C1)C(=O)C1=CC(C(=O)[O-])=NN1C	REAL300004483153	0	48	0.0	-83.39	381.71	7.57	-75.82
CN(CCC[N@@H+](C)CC1=CC=NC=C1)C(=O)C1=CC(C(=O)[O-])=NN1C	REAL300004483153	1	48	0.0	-83.40	381.72	7.57	-75.83
C[C@@H]1C[C@H](C(=O)N(C)CCC[N@H+](C)CC2=CC=NC=C2)O[C@H]1C(=O)[O-]	REAL300004483154	0	52	0.0	-88.15	402.91	9.59	-78.56
C[C@@H]1C[C@H](C(=O)N(C)CCC[N@@H+](C)CC2=CC=NC=C2)O[C@H]1C(=O)[O-]	REAL300004483154	1	52	0.0	-88.52	402.86	9.59	-78.93
CN(CCC[N@H+](C)CC1=CC=NC=C1)C(=O)C(C)(C)CCC(=O)[O-]	REAL300004483155	0	53	0.0	-84.19	393.88	9.26	-74.93
CN(CCC[N@@H+](C)CC1=CC=NC=C1)C(=O)C(C)(C)CCC(=O)[O-]	REAL300004483155	1	53	0.0	-83.61	393.89	9.25	-74.36
CN(CCC[N@H+](C)CC1=CC=NC=C1)C(=O)C1=CC=C(CC(=O)[O-])C=C1	REAL300004483156	0	51	0.0	-78.29	402.58	10.59	-67.70
CN(CCC[N@@H+](C)CC1=CC=NC=C1)C(=O)C1=CC=C(CC(=O)[O-])C=C1	REAL300004483156	1	51	0.0	-77.99	402.55	10.58	-67.41
CN(CCC[N@H+](C)CC1=CC=NC=C1)C(=O)C1=CC=C(C=CC(=O)[O-])C=C1	REAL300004483157	0	52	0.0	-84.06	412.50	11.09	-72.97
CN(CCC[N@@H+](C)CC1=CC=NC=C1)C(=O)C1=CC=C(C=CC(=O)[O-])C=C1	REAL300004483157	1	52	0.0	-83.71	412.47	11.10	-72.61
CN(CCC[N@H+](C)CC1=CC=NC=C1)C(=O)C=CC1=CC(C(=O)[O-])=CO1	REAL300004483158	0	49	0.0	-81.23	402.26	9.62	-71.61
CN(CCC[N@@H+](C)CC1=CC=NC=C1)C(=O)C=CC1=CC(C(=O)[O-])=CO1	REAL300004483158	1	49	0.0	-81.80	402.47	9.63	-72.17
CN(CCC[N@H+](C)CC1=CC=NC=C1)C(=O)C1=CC=CC=C1CCC(=O)[O-]	REAL300004483159	0	54	0.0	-72.52	421.79	11.27	-61.25
CN(CCC[N@@H+](C)CC1=CC=NC=C1)C(=O)C1=CC=CC=C1CCC(=O)[O-]	REAL300004483159	1	54	0.0	-75.72	421.07	11.34	-64.38
CN(CCC[N@H+](C)CC1=CC=NC=C1)C(=O)COCC1=C(C(=O)[O-])N=CO1	REAL300004483160	0	51	0.0	-87.42	417.05	5.98	-81.44
CN(CCC[N@@H+](C)CC1=CC=NC=C1)C(=O)COCC1=C(C(=O)[O-])N=CO1	REAL300004483160	1	51	0.0	-90.98	417.03	5.98	-85.00
CN(CCC[N@H+](C)CC1=CC=NC=C1)C(=O)C=CC1=CC=C(C(=O)[O-])O1	REAL300004483161	0	49	0.0	-79.30	403.83	9.98	-69.32
CN(CCC[N@@H+](C)CC1=CC=NC=C1)C(=O)C=CC1=CC=C(C(=O)[O-])O1	REAL300004483161	1	49	0.0	-79.58	404.04	10.01	-69.57
CN(CCC[N@H+](C)CC1=CC=NC=C1)C(=O)[C@H]1CC[C@@H](C(=O)[O-])C1	REAL300004483162	0	51	0.0	-83.34	389.03	9.60	-73.74
CN(CCC[N@@H+](C)CC1=CC=NC=C1)C(=O)[C@H]1CC[C@@H](C(=O)[O-])C1	REAL300004483162	1	51	0.0	-83.60	387.84	9.58	-74.02
CC1=CC=C(C(=O)N(C)CCC[N@H+](C)CC2=CC=NC=C2)C=C1C(=O)[O-]	REAL300004483163	0	51	0.0	-88.27	396.38	10.35	-77.92
CC1=CC=C(C(=O)N(C)CCC[N@@H+](C)CC2=CC=NC=C2)C=C1C(=O)[O-]	REAL300004483163	1	51	0.0	-86.53	397.47	10.34	-76.19
CN(CCC[N@H+](C)CC1=CC=NC=C1)C(=O)C1=CN=CC(C(=O)[O-])=C1	REAL300004483164	0	47	0.0	-71.68	377.39	8.06	-63.62
CN(CCC[N@@H+](C)CC1=CC=NC=C1)C(=O)C1=CN=CC(C(=O)[O-])=C1	REAL300004483164	1	47	0.0	-71.74	377.39	8.05	-63.69
CC1=NC=C(C(=O)[O-])C=C1C(=O)N(C)CCC[N@H+](C)CC1=CC=NC=C1	REAL300004483165	0	50	0.0	-75.74	396.75	8.71	-67.03
CC1=NC=C(C(=O)[O-])C=C1C(=O)N(C)CCC[N@@H+](C)CC1=CC=NC=C1	REAL300004483165	1	50	0.0	-75.70	396.74	8.70	-67.00
CN(CCC[N@H+](C)CC1=CC=NC=C1)C(=O)CN1C=CC(C(=O)[O-])=N1	REAL300004483166	0	48	0.0	-98.02	390.34	8.33	-89.69
CN(CCC[N@@H+](C)CC1=CC=NC=C1)C(=O)CN1C=CC(C(=O)[O-])=N1	REAL300004483166	1	48	0.0	-97.26	390.34	8.33	-88.93
CN(CCC[N@H+](C)CC1=CC=NC=C1)C(=O)CCCN1C=CC(C(=O)[O-])=N1	REAL300004483167	0	54	0.0	-98.34	433.95	9.75	-88.59
CN(CCC[N@@H+](C)CC1=CC=NC=C1)C(=O)CCCN1C=CC(C(=O)[O-])=N1	REAL300004483167	1	54	0.0	-97.65	433.95	9.75	-87.90
CN(CCC[N@H+](C)CC1=CC=NC=C1)C(=O)[C@H]1CC[C@H]1C(=O)[O-]	REAL300004483168	0	48	0.0	-62.97	371.38	9.01	-53.96
CN(CCC[N@@H+](C)CC1=CC=NC=C1)C(=O)[C@H]1CC[C@H]1C(=O)[O-]	REAL300004483168	1	48	0.0	-62.39	371.33	9.00	-53.39
CN(CCC[N@H+](C)CC1=CC=NC=C1)C(=O)[C@H]1CC[C@@H](CCC(=O)[O-])O1	REAL300004483169	0	55	0.0	-87.15	424.60	9.98	-77.17
CN(CCC[N@@H+](C)CC1=CC=NC=C1)C(=O)[C@H]1CC[C@@H](CCC(=O)[O-])O1	REAL300004483169	1	55	0.0	-86.23	425.30	10.03	-76.20
CN(CCC[N@H+](C)CC1=CC=NC=C1)C(=O)CC[C@@H]1C[C@H](C(=O)[O-])CO1	REAL300004483170	0	55	0.0	-78.86	426.74	8.98	-69.88
CN(CCC[N@@H+](C)CC1=CC=NC=C1)C(=O)CC[C@@H]1C[C@H](C(=O)[O-])CO1	REAL300004483170	1	55	0.0	-79.33	426.81	9.00	-70.33
CN(CCC[N@H+](C)CC1=CC=NC=C1)C(=O)[C@H]1CC[C@H]1C(=O)[O-]	REAL300004483171	0	48	0.0	-62.97	371.38	9.01	-53.96
CN(CCC[N@@H+](C)CC1=CC=NC=C1)C(=O)[C@H]1CC[C@H]1C(=O)[O-]	REAL300004483171	1	48	0.0	-62.39	371.33	9.00	-53.39
CN(CCC[N@H+](C)CC1=CC=NC=C1)C(=O)[C@H]1C[C@H]1C(=O)[O-]	REAL300004483172	0	45	0.0	-81.59	355.20	9.61	-71.98
CN(CCC[N@@H+](C)CC1=CC=NC=C1)C(=O)[C@H]1C[C@H]1C(=O)[O-]	REAL300004483172	1	45	0.0	-81.65	354.99	9.62	-72.03
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CC1=C(C(=O)N(C)CCC[N@@H+](C)CC2=CC=NC=C2)OC(C(=O)[O-])=C1	REAL300004483173	1	48	0.0	-74.56	385.68	9.33	-65.23
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CC1=NNC(C(=O)N(C)CCC[N@H+](C)CC2=CC=NC=C2)=C1C(=O)[O-]	REAL300004483199	0	48	0.0	-82.44	375.60	8.13	-74.31
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CN(CCC[N@H+](C)CC1=CC=NC=C1)C(=O)CC1(CC(=O)[O-])CC1	REAL300004483200	0	51	0.0	-76.20	395.92	9.97	-66.23
CN(CCC[N@@H+](C)CC1=CC=NC=C1)C(=O)CC1(CC(=O)[O-])CC1	REAL300004483200	1	51	0.0	-69.79	395.66	9.95	-59.84
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COC(C(=O)[O-])C(=O)N(C)CCC[N@H+](C)CC1=CC=NC=C1	REAL300004483203	0	45	0.0	-67.64	355.82	7.58	-60.06
COC(C(=O)[O-])C(=O)N(C)CCC[N@@H+](C)CC1=CC=NC=C1	REAL300004483203	1	45	0.0	-70.84	353.57	7.56	-63.28
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CC1=C(C(=O)[O-])C=CC(F)=C1C(=O)N(C)CCC[N@@H+](C)CC1=CC=NC=C1	REAL300004483206	1	51	0.0	-73.16	408.44	10.45	-62.71
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CN(CCC[N@@H+](C)CC1=CC=NC=C1)C(=O)C1=CC2=C(C(=O)[O-])C=CC=C2S1	REAL300004483207	1	51	0.0	-92.33	414.48	10.98	-81.35
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CN(CCC[N@@H+](C)CC1=CC=NC=C1)C(=O)CCC1=CC=CN=C1C(=O)[O-]	REAL300004483208	1	53	0.0	-84.67	417.39	9.67	-75.00
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CN(CCC[N@@H+](C)CC1=CC=NC=C1)C(=O)C=CC1=CC=C(C(=O)[O-])N=C1	REAL300004483218	1	51	0.0	-86.87	413.46	9.59	-77.28
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CC1COCC[N@@H+]1C1CCN(C(=O)C2=CC=CC(C(=O)[O-])=N2)CC1	REAL300004484641	0	47	0.0	-57.06	347.39	6.72	-50.34
CC1COCC[N@H+]1C1CCN(C(=O)C2=CC=CC(C(=O)[O-])=N2)CC1	REAL300004484641	1	47	0.0	-59.40	346.44	6.80	-52.60
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CC1COCC[N@@H+]1C1CCN(C(=O)CCC2=CC=C(C(=O)[O-])C=C2)CC1	REAL300004484643	0	54	0.0	-79.16	398.37	9.55	-69.61
CC1COCC[N@H+]1C1CCN(C(=O)CCC2=CC=C(C(=O)[O-])C=C2)CC1	REAL300004484643	1	54	0.0	-79.40	396.85	9.62	-69.78
CC1COCC[N@@H+]1C1CCN(C(=O)C2=CC=NC(C(=O)[O-])=C2)CC1	REAL300004484644	0	47	0.0	-67.20	346.54	5.90	-61.30
CC1COCC[N@H+]1C1CCN(C(=O)C2=CC=NC(C(=O)[O-])=C2)CC1	REAL300004484644	1	47	0.0	-85.29	347.06	5.91	-79.38
CC1COCC[N@@H+]1C1CCN(C(=O)C=CC2=CC=C(C(=O)[O-])C=C2)CC1	REAL300004484645	0	52	0.0	-79.77	385.72	9.24	-70.53
CC1COCC[N@H+]1C1CCN(C(=O)C=CC2=CC=C(C(=O)[O-])C=C2)CC1	REAL300004484645	1	52	0.0	-79.41	385.82	9.23	-70.18
CC1COCC[N@@H+]1C1CCN(C(=O)C2=CC(C(=O)[O-])=CC([N+](=O)[O-])=C2)CC1	REAL300004484646	0	50	0.0	-61.33	378.73	8.33	-53.00
CC1COCC[N@H+]1C1CCN(C(=O)C2=CC(C(=O)[O-])=CC([N+](=O)[O-])=C2)CC1	REAL300004484646	1	50	0.0	-75.92	377.87	8.32	-67.60
CC1COCC[N@@H+]1C1CCN(C(=O)C2=CC(C(=O)[O-])=CC([N+](=O)[O-])=C2)CC1	REAL300004484647	0	50	0.0	-61.33	378.73	8.33	-53.00
CC1COCC[N@H+]1C1CCN(C(=O)C2=CC(C(=O)[O-])=CC([N+](=O)[O-])=C2)CC1	REAL300004484647	1	50	0.0	-75.92	377.87	8.32	-67.60
CC1COCC[N@@H+]1C1CCN(C(=O)C2=CC(C(=O)[O-])=NN2C2=CC=CC=C2)CC1	REAL300004484648	0	55	0.0	-74.12	408.36	8.80	-65.32
CC1COCC[N@H+]1C1CCN(C(=O)C2=CC(C(=O)[O-])=NN2C2=CC=CC=C2)CC1	REAL300004484648	1	55	0.0	-74.16	405.73	8.89	-65.27
CC1COCC[N@@H+]1C1CCN(C(=O)C2=CC=C(C(=O)[O-])O2)CC1	REAL300004484649	0	45	0.0	-62.82	335.44	6.31	-56.51
CC1COCC[N@H+]1C1CCN(C(=O)C2=CC=C(C(=O)[O-])O2)CC1	REAL300004484649	1	45	0.0	-59.89	335.16	6.32	-53.57
CC1COCC[N@@H+]1C1CCN(C(=O)CCC2=CC=CC=C2C(=O)[O-])CC1	REAL300004484650	0	54	0.0	-73.73	389.48	9.27	-64.46
CC1COCC[N@H+]1C1CCN(C(=O)CCC2=CC=CC=C2C(=O)[O-])CC1	REAL300004484650	1	54	0.0	-74.64	389.16	9.26	-65.38
CC1=CC(C(=O)N2CCC([N@H+]3CCOCC3C)CC2)=CC(C)=C1OCC(=O)[O-]	REAL300004484651	0	58	0.0	-77.64	424.48	9.47	-68.17
CC1=CC(C(=O)N2CCC([N@@H+]3CCOCC3C)CC2)=CC(C)=C1OCC(=O)[O-]	REAL300004484651	1	58	0.0	-77.17	423.32	9.38	-67.79
CC1COCC[N@@H+]1C1CCN(C(=O)CC2=CC=CC(C(=O)[O-])=C2)CC1	REAL300004484652	0	51	0.0	-88.06	377.00	8.73	-79.33
CC1COCC[N@H+]1C1CCN(C(=O)CC2=CC=CC(C(=O)[O-])=C2)CC1	REAL300004484652	1	51	0.0	-83.28	375.46	8.80	-74.48
CC1COCC[N@@H+]1C1CCN(C(=O)C2CCCC(C(=O)[O-])C2)CC1	REAL300004484653	0	54	0.0	-85.56	366.18	7.91	-77.65
CC1COCC[N@H+]1C1CCN(C(=O)C2CCCC(C(=O)[O-])C2)CC1	REAL300004484653	1	54	0.0	-85.07	375.34	8.18	-76.89
CC1COCC[N@@H+]1C1CCN(C(=O)C2=CC=C(C(=O)[O-])N=C2)CC1	REAL300004484654	0	47	0.0	-78.18	346.38	5.89	-72.29
CC1COCC[N@H+]1C1CCN(C(=O)C2=CC=C(C(=O)[O-])N=C2)CC1	REAL300004484654	1	47	0.0	-77.07	347.15	5.92	-71.15
CC1COCC[N@@H+]1C1CCN(C(=O)C2=CC=C(C(=O)[O-])C=N2)CC1	REAL300004484655	0	47	0.0	-65.52	346.63	6.67	-58.85
CC1COCC[N@H+]1C1CCN(C(=O)C2=CC=C(C(=O)[O-])C=N2)CC1	REAL300004484655	1	47	0.0	-63.65	347.34	6.72	-56.93
CC1COCC[N@@H+]1C1CCN(C(=O)CC(C)(C)CC(=O)[O-])CC1	REAL300004484656	0	53	0.0	-74.44	361.43	7.48	-66.96
CC1COCC[N@H+]1C1CCN(C(=O)CC(C)(C)CC(=O)[O-])CC1	REAL300004484656	1	53	0.0	-75.19	361.41	7.49	-67.70
CC1COCC[N@@H+]1C1CCN(C(=O)C2=CC=C(C(=O)[O-])C=C2F)CC1	REAL300004484657	0	48	0.0	-74.73	354.87	7.71	-67.02
CC1COCC[N@H+]1C1CCN(C(=O)C2=CC=C(C(=O)[O-])C=C2F)CC1	REAL300004484657	1	48	0.0	-74.04	354.82	7.81	-66.23
CC1COCC[N@@H+]1C1CCN(C(=O)C2=CN=C(C(=O)[O-])C=N2)CC1	REAL300004484658	0	46	0.0	-67.40	342.22	4.87	-62.53
CC1COCC[N@H+]1C1CCN(C(=O)C2=CN=C(C(=O)[O-])C=N2)CC1	REAL300004484658	1	46	0.0	-67.09	342.82	4.88	-62.21
CC1COCC[N@@H+]1C1CCN(C(=O)[C@H]2CC[C@H](C(=O)[O-])CC2)CC1	REAL300004484659	0	54	0.0	-75.08	376.41	8.21	-66.87
CC1COCC[N@H+]1C1CCN(C(=O)[C@H]2CC[C@H](C(=O)[O-])CC2)CC1	REAL300004484659	1	54	0.0	-74.37	376.11	8.07	-66.30
CC1COCC[N@@H+]1C1CCN(C(=O)C2CCC(C(=O)[O-])CC2)CC1	REAL300004484660	0	54	0.0	-83.03	366.50	7.81	-75.22
CC1COCC[N@H+]1C1CCN(C(=O)C2CCC(C(=O)[O-])CC2)CC1	REAL300004484660	1	54	0.0	-75.03	376.41	8.21	-66.82
CC1COCC[N@@H+]1C1CCN(C(=O)CC2=CC=C(C(=O)[O-])C=C2)CC1	REAL300004484661	0	51	0.0	-87.56	376.94	8.72	-78.84
CC1COCC[N@H+]1C1CCN(C(=O)CC2=CC=C(C(=O)[O-])C=C2)CC1	REAL300004484661	1	51	0.0	-88.49	375.46	8.81	-79.68
CC1COCC[N@@H+]1C1CCN(C(=O)CN2C=C(C(=O)[O-])N=N2)CC1	REAL300004484662	0	47	0.0	-90.68	354.14	4.67	-86.01
CC1COCC[N@H+]1C1CCN(C(=O)CN2C=C(C(=O)[O-])N=N2)CC1	REAL300004484662	1	47	0.0	-90.29	352.63	4.74	-85.55
CC1=NC(C(=O)N2CCC([N@H+]3CCOCC3C)CC2)=CC=C1C(=O)[O-]	REAL300004484663	0	50	0.0	-67.29	366.59	7.25	-60.04
CC1=NC(C(=O)N2CCC([N@@H+]3CCOCC3C)CC2)=CC=C1C(=O)[O-]	REAL300004484663	1	50	0.0	-66.53	367.15	7.30	-59.23
CC1COCC[N@@H+]1C1CCN(C(=O)C2=CC=C(C(=O)[O-])C=C2)CC1	REAL300004484664	0	48	0.0	-74.21	350.58	7.66	-66.55
CC1COCC[N@H+]1C1CCN(C(=O)C2=CC=C(C(=O)[O-])C=C2)CC1	REAL300004484664	1	48	0.0	-74.67	350.50	7.67	-67.00
CC1COCC[N@@H+]1C1CCN(C(=O)[C@H]2CC[C@@H](C(=O)[O-])C2)CC1	REAL300004484665	0	51	0.0	-81.98	355.15	7.40	-74.58
CC1COCC[N@H+]1C1CCN(C(=O)[C@H]2CC[C@@H](C(=O)[O-])C2)CC1	REAL300004484665	1	51	0.0	-83.87	355.51	7.50	-76.37
CC1COCC[N@@H+]1C1CCN(C(=O)C2=CC=CC(CC(=O)[O-])=C2)CC1	REAL300004484666	0	51	0.0	-81.19	372.75	8.43	-72.76
CC1COCC[N@H+]1C1CCN(C(=O)C2=CC=CC(CC(=O)[O-])=C2)CC1	REAL300004484666	1	51	0.0	-81.16	371.84	8.43	-72.73
CC1COCC[N@@H+]1C1CCN(C(=O)C2=C(CC(=O)[O-])OC=C2)CC1	REAL300004484667	0	48	0.0	-81.73	352.15	6.68	-75.05
CC1COCC[N@H+]1C1CCN(C(=O)C2=C(CC(=O)[O-])OC=C2)CC1	REAL300004484667	1	48	0.0	-65.44	353.55	6.83	-58.61
CC1=COC(CC(=O)[O-])=C1C(=O)N1CCC([N@H+]2CCOCC2C)CC1	REAL300004484668	0	51	0.0	-47.11	372.01	7.26	-39.85
CC1=COC(CC(=O)[O-])=C1C(=O)N1CCC([N@@H+]2CCOCC2C)CC1	REAL300004484668	1	51	0.0	-61.58	378.08	7.41	-54.17
CC1COCC[N@@H+]1C1CCN(C(=O)C2=CC(C(=O)[O-])=CC=N2)CC1	REAL300004484669	0	47	0.0	-75.29	347.56	6.74	-68.55
CC1COCC[N@H+]1C1CCN(C(=O)C2=CC(C(=O)[O-])=CC=N2)CC1	REAL300004484669	1	47	0.0	-73.62	347.17	6.75	-66.87
CC1COCC[N@@H+]1C1CCN(C(=O)C23CC(C(=O)[O-])(C2)C3)CC1	REAL300004484670	0	49	0.0	-73.29	350.44	7.39	-65.90
CC1COCC[N@H+]1C1CCN(C(=O)C23CC(C(=O)[O-])(C2)C3)CC1	REAL300004484670	1	49	0.0	-73.62	350.44	7.38	-66.24
CC1COCC[N@@H+]1C1CCN(C(=O)C2(C(=O)[O-])CCC2)CC1	REAL300004484671	0	48	0.0	-61.01	334.44	6.64	-54.37
CC1COCC[N@H+]1C1CCN(C(=O)C2(C(=O)[O-])CCC2)CC1	REAL300004484671	1	48	0.0	-59.39	333.57	6.61	-52.78
CC1COCC[N@@H+]1C1CCN(C(=O)CC2CCC(C(=O)[O-])CC2)CC1	REAL300004484672	0	57	0.0	-81.87	397.11	9.01	-72.86
CC1COCC[N@H+]1C1CCN(C(=O)CC2CCC(C(=O)[O-])CC2)CC1	REAL300004484672	1	57	0.0	-83.06	397.07	8.99	-74.07
CC1COCC[N@@H+]1C1CCN(C(=O)C23CCC(C(=O)[O-])(CC2)C3)CC1	REAL300004484673	0	55	0.0	-85.81	376.97	8.19	-77.62
CC1COCC[N@H+]1C1CCN(C(=O)C23CCC(C(=O)[O-])(CC2)C3)CC1	REAL300004484673	1	55	0.0	-85.86	377.20	8.20	-77.66
CC1COCC[N@@H+]1C1CCN(C(=O)C23CCC(C(=O)[O-])(CC2)CC3)CC1	REAL300004484674	0	58	0.0	-77.91	386.71	8.35	-69.56
CC1COCC[N@H+]1C1CCN(C(=O)C23CCC(C(=O)[O-])(CC2)CC3)CC1	REAL300004484674	1	58	0.0	-77.72	384.85	8.38	-69.34
CC1COCC[N@@H+]1C1CCN(C(=O)CC(C)(C)CC(=O)[O-])CC1	REAL300004484675	0	53	0.0	-74.44	361.43	7.48	-66.96
CC1COCC[N@H+]1C1CCN(C(=O)CC(C)(C)CC(=O)[O-])CC1	REAL300004484675	1	53	0.0	-75.19	361.41	7.49	-67.70
CC(CC(=O)[O-])CC(=O)N1CCC([N@@H+]2CCOCC2C)CC1	REAL300004484676	0	50	0.0	-77.35	351.67	7.11	-70.24
CC(CC(=O)[O-])CC(=O)N1CCC([N@H+]2CCOCC2C)CC1	REAL300004484676	1	50	0.0	-77.97	351.74	7.12	-70.85
CC1COCC[N@@H+]1C1CCN(C(=O)C2=CC=NC3=C(C(=O)[O-])C=NN32)CC1	REAL300004484677	0	50	0.0	-93.84	380.24	6.71	-87.13
CC1COCC[N@H+]1C1CCN(C(=O)C2=CC=NC3=C(C(=O)[O-])C=NN32)CC1	REAL300004484677	1	50	0.0	-86.03	378.81	6.78	-79.25
CC1COCC[N@@H+]1C1CCN(C(=O)C2=C(CC(=O)[O-])C3=CC=CC=C3N2)CC1	REAL300004484678	0	55	0.0	-79.94	408.49	8.35	-71.59
CC1COCC[N@H+]1C1CCN(C(=O)C2=C(CC(=O)[O-])C3=CC=CC=C3N2)CC1	REAL300004484678	1	55	0.0	-86.66	402.62	8.94	-77.72
CC1COCC[N@@H+]1C1CCN(C(=O)C2=NOC(C(=O)[O-])=C2)CC1	REAL300004484679	0	44	0.0	-64.85	329.90	5.83	-59.02
CC1COCC[N@H+]1C1CCN(C(=O)C2=NOC(C(=O)[O-])=C2)CC1	REAL300004484679	1	44	0.0	-64.58	328.77	5.96	-58.62
CC1COCC[N@@H+]1C1CCN(C(=O)C2(C(=O)[O-])CCCC2)CC1	REAL300004484680	0	51	0.0	-54.77	345.34	7.04	-47.73
CC1COCC[N@H+]1C1CCN(C(=O)C2(C(=O)[O-])CCCC2)CC1	REAL300004484680	1	51	0.0	-63.27	348.90	7.10	-56.17
CC1=C(C(=O)N2CCC([N@H+]3CCOCC3C)CC2)C=C(C(=O)[O-])O1	REAL300004484681	0	48	0.0	-69.39	357.11	6.99	-62.40
CC1=C(C(=O)N2CCC([N@@H+]3CCOCC3C)CC2)C=C(C(=O)[O-])O1	REAL300004484681	1	48	0.0	-65.28	352.14	6.91	-58.37
CC1=C(C(=O)[O-])OC(C(=O)N2CCC([N@H+]3CCOCC3C)CC2)=C1	REAL300004484682	0	48	0.0	-62.98	353.36	6.89	-56.09
CC1=C(C(=O)[O-])OC(C(=O)N2CCC([N@@H+]3CCOCC3C)CC2)=C1	REAL300004484682	1	48	0.0	-59.89	353.07	6.89	-53.00
CC1COCC[N@@H+]1C1CCN(C(=O)CN2C=C(C(=O)[O-])C=N2)CC1	REAL300004484683	0	48	0.0	-86.07	359.07	6.15	-79.92
CC1COCC[N@H+]1C1CCN(C(=O)CN2C=C(C(=O)[O-])C=N2)CC1	REAL300004484683	1	48	0.0	-84.85	359.04	6.16	-78.69
CC1COCC[N@@H+]1C1CCN(C(=O)C2=CC=C(C=CC(=O)[O-])O2)CC1	REAL300004484684	0	49	0.0	-63.91	368.65	7.54	-56.37
CC1COCC[N@H+]1C1CCN(C(=O)C2=CC=C(C=CC(=O)[O-])O2)CC1	REAL300004484684	1	49	0.0	-66.13	368.93	7.62	-58.51
CC1COCC[N@@H+]1C1CCN(C(=O)C2(C(=O)[O-])CC3(CCC3)C2)CC1	REAL300004484685	0	55	0.0	-58.08	377.93	8.33	-49.75
CC1COCC[N@H+]1C1CCN(C(=O)C2(C(=O)[O-])CC3(CCC3)C2)CC1	REAL300004484685	1	55	0.0	-58.28	376.25	8.39	-49.89
CC1COCC[N@@H+]1C1CCN(C(=O)C2=CC=C(OCC(=O)[O-])C=C2)CC1	REAL300004484686	0	52	0.0	-74.62	381.59	7.94	-66.68
CC1COCC[N@H+]1C1CCN(C(=O)C2=CC=C(OCC(=O)[O-])C=C2)CC1	REAL300004484686	1	52	0.0	-74.36	382.08	7.98	-66.38
CC1COCC[N@@H+]1C1CCN(C(=O)CCSCC(=O)[O-])CC1	REAL300004484687	0	48	0.0	-72.58	362.14	7.25	-65.33
CC1COCC[N@H+]1C1CCN(C(=O)CCSCC(=O)[O-])CC1	REAL300004484687	1	48	0.0	-72.92	360.61	7.32	-65.60
CC1COCC[N@@H+]1C1CCN(C(=O)C2=CC=C(C(=O)[O-])C=N2)CC1	REAL300004484688	0	47	0.0	-65.52	346.63	6.67	-58.85
CC1COCC[N@H+]1C1CCN(C(=O)C2=CC=C(C(=O)[O-])C=N2)CC1	REAL300004484688	1	47	0.0	-63.65	347.34	6.72	-56.93
CC1COCC[N@@H+]1C1CCN(C(=O)COCC(=O)[O-])CC1	REAL300004484689	0	45	0.0	-81.60	331.27	5.93	-75.67
CC1COCC[N@H+]1C1CCN(C(=O)COCC(=O)[O-])CC1	REAL300004484689	1	45	0.0	-81.57	331.22	5.95	-75.62
CC1COCC[N@@H+]1C1CCN(C(=O)C2=CC(C(=O)[O-])=NN2C)CC1	REAL300004484690	0	48	0.0	-72.13	351.68	5.41	-66.72
CC1COCC[N@H+]1C1CCN(C(=O)C2=CC(C(=O)[O-])=NN2C)CC1	REAL300004484690	1	48	0.0	-71.73	349.54	5.47	-66.26
C[C@@H]1C[C@H](C(=O)N2CCC([N@@H+]3CCOCC3C)CC2)O[C@H]1C(=O)[O-]	REAL300004484691	0	52	0.0	-84.99	370.76	7.41	-77.58
C[C@@H]1C[C@H](C(=O)N2CCC([N@H+]3CCOCC3C)CC2)O[C@H]1C(=O)[O-]	REAL300004484691	1	52	0.0	-81.17	369.43	7.47	-73.70
CC1COCC[N@@H+]1C1CCN(C(=O)C(C)(C)CCC(=O)[O-])CC1	REAL300004484692	0	53	0.0	-83.39	360.98	7.00	-76.39
CC1COCC[N@H+]1C1CCN(C(=O)C(C)(C)CCC(=O)[O-])CC1	REAL300004484692	1	53	0.0	-83.19	361.22	7.01	-76.18
CC1COCC[N@@H+]1C1CCN(C(=O)C2=CC=C(CC(=O)[O-])C=C2)CC1	REAL300004484693	0	51	0.0	-74.41	372.76	8.44	-65.97
CC1COCC[N@H+]1C1CCN(C(=O)C2=CC=C(CC(=O)[O-])C=C2)CC1	REAL300004484693	1	51	0.0	-74.26	372.67	8.44	-65.82
CC1COCC[N@@H+]1C1CCN(C(=O)C2=CC=C(C=CC(=O)[O-])C=C2)CC1	REAL300004484694	0	52	0.0	-79.09	382.67	8.94	-70.15
CC1COCC[N@H+]1C1CCN(C(=O)C2=CC=C(C=CC(=O)[O-])C=C2)CC1	REAL300004484694	1	52	0.0	-76.47	381.97	8.94	-67.53
CC1COCC[N@@H+]1C1CCN(C(=O)C=CC2=CC(C(=O)[O-])=CO2)CC1	REAL300004484695	0	49	0.0	-76.73	370.25	7.48	-69.25
CC1COCC[N@H+]1C1CCN(C(=O)C=CC2=CC(C(=O)[O-])=CO2)CC1	REAL300004484695	1	49	0.0	-76.78	368.76	7.53	-69.25
CC1COCC[N@@H+]1C1CCN(C(=O)C2=CC=CC=C2CCC(=O)[O-])CC1	REAL300004484696	0	54	0.0	-76.70	389.43	9.16	-67.54
CC1COCC[N@H+]1C1CCN(C(=O)C2=CC=CC=C2CCC(=O)[O-])CC1	REAL300004484696	1	54	0.0	-71.53	389.85	9.22	-62.31
CC1COCC[N@@H+]1C1CCN(C(=O)COCC2=C(C(=O)[O-])N=CO2)CC1	REAL300004484697	0	51	0.0	-84.63	385.09	3.82	-80.81
CC1COCC[N@H+]1C1CCN(C(=O)COCC2=C(C(=O)[O-])N=CO2)CC1	REAL300004484697	1	51	0.0	-88.01	385.04	3.82	-84.19
CC1COCC[N@@H+]1C1CCN(C(=O)C=CC2=CC=C(C(=O)[O-])O2)CC1	REAL300004484698	0	49	0.0	-69.31	371.81	7.82	-61.49
CC1COCC[N@H+]1C1CCN(C(=O)C=CC2=CC=C(C(=O)[O-])O2)CC1	REAL300004484698	1	49	0.0	-70.46	371.83	7.80	-62.66
CC1COCC[N@@H+]1C1CCN(C(=O)[C@H]2CC[C@@H](C(=O)[O-])C2)CC1	REAL300004484699	0	51	0.0	-81.98	355.15	7.40	-74.58
CC1COCC[N@H+]1C1CCN(C(=O)[C@H]2CC[C@@H](C(=O)[O-])C2)CC1	REAL300004484699	1	51	0.0	-83.87	355.51	7.50	-76.37
CC1=CC=C(C(=O)N2CCC([N@H+]3CCOCC3C)CC2)C=C1C(=O)[O-]	REAL300004484700	0	51	0.0	-63.79	370.29	8.27	-55.52
CC1=CC=C(C(=O)N2CCC([N@@H+]3CCOCC3C)CC2)C=C1C(=O)[O-]	REAL300004484700	1	51	0.0	-83.56	371.26	8.30	-75.26
CC1COCC[N@@H+]1C1CCN(C(=O)C2=CN=CC(C(=O)[O-])=C2)CC1	REAL300004484701	0	47	0.0	-61.30	345.68	5.87	-55.43
CC1COCC[N@H+]1C1CCN(C(=O)C2=CN=CC(C(=O)[O-])=C2)CC1	REAL300004484701	1	47	0.0	-62.20	346.49	5.91	-56.29
CC1=NC=C(C(=O)[O-])C=C1C(=O)N1CCC([N@H+]2CCOCC2C)CC1	REAL300004484702	0	50	0.0	-65.24	366.19	6.56	-58.68
CC1=NC=C(C(=O)[O-])C=C1C(=O)N1CCC([N@@H+]2CCOCC2C)CC1	REAL300004484702	1	50	0.0	-64.79	366.94	6.49	-58.30
CC1COCC[N@@H+]1C1CCN(C(=O)CN2C=CC(C(=O)[O-])=N2)CC1	REAL300004484703	0	48	0.0	-99.56	358.40	6.19	-93.37
CC1COCC[N@H+]1C1CCN(C(=O)CN2C=CC(C(=O)[O-])=N2)CC1	REAL300004484703	1	48	0.0	-97.67	358.38	6.20	-91.47
CC1COCC[N@@H+]1C1CCN(C(=O)CCCN2C=CC(C(=O)[O-])=N2)CC1	REAL300004484704	0	54	0.0	-95.20	401.99	7.60	-87.60
CC1COCC[N@H+]1C1CCN(C(=O)CCCN2C=CC(C(=O)[O-])=N2)CC1	REAL300004484704	1	54	0.0	-96.65	401.94	7.59	-89.06
CC1COCC[N@@H+]1C1CCN(C(=O)[C@H]2CC[C@H]2C(=O)[O-])CC1	REAL300004484705	0	48	0.0	-58.08	336.71	7.15	-50.93
CC1COCC[N@H+]1C1CCN(C(=O)[C@H]2CC[C@H]2C(=O)[O-])CC1	REAL300004484705	1	48	0.0	-79.45	336.48	7.77	-71.68
CC1COCC[N@@H+]1C1CCN(C(=O)[C@H]2CC[C@@H](CCC(=O)[O-])O2)CC1	REAL300004484706	0	55	0.0	-85.92	391.50	7.90	-78.02
CC1COCC[N@H+]1C1CCN(C(=O)[C@H]2CC[C@@H](CCC(=O)[O-])O2)CC1	REAL300004484706	1	55	0.0	-86.67	390.65	7.89	-78.78
CC1COCC[N@@H+]1C1CCN(C(=O)CC[C@@H]2C[C@H](C(=O)[O-])CO2)CC1	REAL300004484707	0	55	0.0	-76.63	394.47	6.88	-69.75
CC1COCC[N@H+]1C1CCN(C(=O)CC[C@@H]2C[C@H](C(=O)[O-])CO2)CC1	REAL300004484707	1	55	0.0	-75.27	393.41	6.93	-68.34
CC1COCC[N@@H+]1C1CCN(C(=O)[C@H]2CC[C@H]2C(=O)[O-])CC1	REAL300004484708	0	48	0.0	-58.08	336.71	7.15	-50.93
CC1COCC[N@H+]1C1CCN(C(=O)[C@H]2CC[C@H]2C(=O)[O-])CC1	REAL300004484708	1	48	0.0	-79.45	336.48	7.77	-71.68
CC1=C(C(=O)N2CCC([N@H+]3CCOCC3C)CC2)OC(C(=O)[O-])=C1	REAL300004484709	0	48	0.0	-61.08	353.27	7.02	-54.06
CC1=C(C(=O)N2CCC([N@@H+]3CCOCC3C)CC2)OC(C(=O)[O-])=C1	REAL300004484709	1	48	0.0	-59.96	352.90	6.99	-52.97
CC1COCC[N@@H+]1C1CCN(C(=O)[C@@H]2C3C=CC(CC3)[C@@H]2C(=O)[O-])CC1	REAL300004484710	0	56	0.0	-57.87	377.79	9.18	-48.69
CC1COCC[N@H+]1C1CCN(C(=O)[C@@H]2C3C=CC(CC3)[C@@H]2C(=O)[O-])CC1	REAL300004484710	1	56	0.0	-71.70	380.96	9.23	-62.47
CC(C)C(C(=O)[O-])C(=O)N1CCC([N@@H+]2CCOCC2C)CC1	REAL300004484711	0	50	0.0	-62.50	353.15	6.89	-55.61
CC(C)C(C(=O)[O-])C(=O)N1CCC([N@H+]2CCOCC2C)CC1	REAL300004484711	1	50	0.0	-61.21	342.11	6.78	-54.43
CC1COCC[N@@H+]1C1CCN(C(=O)[C@H]2CCCC[C@H]2C(=O)[O-])CC1	REAL300004484712	0	54	0.0	-70.95	365.13	8.54	-62.41
CC1COCC[N@H+]1C1CCN(C(=O)[C@H]2CCCC[C@H]2C(=O)[O-])CC1	REAL300004484712	1	54	0.0	-69.67	364.94	8.57	-61.10
CC1COCCN1C1CCN(C(=O)C[N@@H+]2CCCC(C(=O)[O-])C2)CC1	REAL300004484713	1	56	0.0	-47.57	385.53	6.05	-41.52
CC1COCCN1C1CCN(C(=O)C[N@H+]2CCCC(C(=O)[O-])C2)CC1	REAL300004484713	1	56	0.0	-45.01	384.49	5.64	-39.37
CC1COCC[N@@H+]1C1CCN(C(=O)C2(C(=O)[O-])CC2C2=CC=CC=C2)CC1	REAL300004484714	0	55	0.0	-61.48	396.53	9.48	-52.00
CC1COCC[N@H+]1C1CCN(C(=O)C2(C(=O)[O-])CC2C2=CC=CC=C2)CC1	REAL300004484714	1	55	0.0	-61.63	391.89	9.51	-52.12
CC1COCC[N@@H+]1C1CCN(C(=O)C2=C(CC(=O)[O-])C3=CC=CC=C3N2)CC1	REAL300004484715	0	55	0.0	-79.94	408.49	8.35	-71.59
CC1COCC[N@H+]1C1CCN(C(=O)C2=C(CC(=O)[O-])C3=CC=CC=C3N2)CC1	REAL300004484715	1	55	0.0	-86.66	402.62	8.94	-77.72
CC1COCC[N@@H+]1C1CCN(C(=O)CN2C=C(C(=O)[O-])C3=CC=CC=C32)CC1	REAL300004484716	0	55	0.0	-99.02	410.34	10.14	-88.88
CC1COCC[N@H+]1C1CCN(C(=O)CN2C=C(C(=O)[O-])C3=CC=CC=C32)CC1	REAL300004484716	1	55	0.0	-97.68	410.35	10.13	-87.55
CC1COCC[N@@H+]1C1CCN(C(=O)C2CC3(CC3C(=O)[O-])C2)CC1	REAL300004484717	0	52	0.0	-86.08	375.07	8.39	-77.69
CC1COCC[N@H+]1C1CCN(C(=O)C2CC3(CC3C(=O)[O-])C2)CC1	REAL300004484717	1	52	0.0	-65.25	373.86	8.37	-56.88
CC1COCC[N@@H+]1C1CCN(C(=O)[C@H]2C[C@@H](C(=O)[O-])C2)CC1	REAL300004484718	0	48	0.0	-76.71	343.37	7.00	-69.71
CC1COCC[N@H+]1C1CCN(C(=O)[C@H]2C[C@@H](C(=O)[O-])C2)CC1	REAL300004484718	1	48	0.0	-79.89	343.66	7.02	-72.87
CC(C)[C@@]1(C(=O)[O-])C[C@@H]1C(=O)N1CCC([N@@H+]2CCOCC2C)CC1	REAL300004484719	0	54	0.0	-85.39	381.96	9.16	-76.23
CC(C)[C@@]1(C(=O)[O-])C[C@@H]1C(=O)N1CCC([N@H+]2CCOCC2C)CC1	REAL300004484719	1	54	0.0	-82.90	381.41	9.15	-73.75
CC1=CC=C(C(=O)[O-])C=C1C(=O)N1CCC([N@H+]2CCOCC2C)CC1	REAL300004484720	0	51	0.0	-68.22	370.94	8.38	-59.84
CC1=CC=C(C(=O)[O-])C=C1C(=O)N1CCC([N@@H+]2CCOCC2C)CC1	REAL300004484720	1	51	0.0	-68.53	368.72	8.41	-60.12
CC1COCC[N@@H+]1C1CCN(C(=O)C2CC(C)(C(=O)[O-])C2)CC1	REAL300004484721	0	51	0.0	-66.98	360.55	7.41	-59.57
CC1COCC[N@H+]1C1CCN(C(=O)C2CC(C)(C(=O)[O-])C2)CC1	REAL300004484721	1	51	0.0	-79.31	361.50	7.43	-71.88
CC1COCC[N@@H+]1C1CCN(C(=O)C2=C(C(=O)[O-])SC=C2)CC1	REAL300004484722	0	45	0.0	-76.41	341.10	7.64	-68.77
CC1COCC[N@H+]1C1CCN(C(=O)C2=C(C(=O)[O-])SC=C2)CC1	REAL300004484722	1	45	0.0	-75.77	338.81	7.67	-68.10
CC1COCC[N@@H+]1C1CCN(C(=O)C2=CC(C(=O)[O-])=NN2)CC1	REAL300004484723	0	45	0.0	-81.28	332.95	4.50	-76.78
CC1COCC[N@H+]1C1CCN(C(=O)C2=CC(C(=O)[O-])=NN2)CC1	REAL300004484723	1	45	0.0	-80.65	332.56	4.50	-76.15
CC1=C(C(=O)[O-])C=NC=C1C(=O)N1CCC([N@H+]2CCOCC2C)CC1	REAL300004484724	0	50	0.0	-71.71	360.12	6.39	-65.32
CC1=C(C(=O)[O-])C=NC=C1C(=O)N1CCC([N@@H+]2CCOCC2C)CC1	REAL300004484724	1	50	0.0	-70.67	359.04	6.45	-64.22
CCCC(C(=O)[O-])C(=O)N1CCC([N@@H+]2CCOCC2C)CC1	REAL300004484725	0	50	0.0	-57.98	349.33	7.02	-50.96
CCCC(C(=O)[O-])C(=O)N1CCC([N@H+]2CCOCC2C)CC1	REAL300004484725	1	50	0.0	-60.12	354.35	7.06	-53.06
CC1=CC(C(=O)[O-])=CC=C1C(=O)N1CCC([N@H+]2CCOCC2C)CC1	REAL300004484726	0	51	0.0	-73.80	370.92	8.38	-65.42
CC1=CC(C(=O)[O-])=CC=C1C(=O)N1CCC([N@@H+]2CCOCC2C)CC1	REAL300004484726	1	51	0.0	-73.79	368.71	8.42	-65.37
CC1COCC[N@@H+]1C1CCN(C(=O)C2=CC=C(C(=O)[O-])C=C2Cl)CC1	REAL300004484727	0	48	0.0	-73.18	363.14	8.14	-65.04
CC1COCC[N@H+]1C1CCN(C(=O)C2=CC=C(C(=O)[O-])C=C2Cl)CC1	REAL300004484727	1	48	0.0	-72.64	363.18	8.22	-64.42
CC1COCC[N@@H+]1C1CCN(C(=O)C2CC3(CC(C(=O)[O-])C3)C2)CC1	REAL300004484728	0	55	0.0	-75.65	391.90	8.84	-66.81
CC1COCC[N@H+]1C1CCN(C(=O)C2CC3(CC(C(=O)[O-])C3)C2)CC1	REAL300004484728	1	55	0.0	-78.10	392.37	8.85	-69.25
COC1=CC(C(=O)[O-])=NC(C(=O)N2CCC([N@@H+]3CCOCC3C)CC2)=C1	REAL300004484729	0	51	0.0	-56.63	375.72	6.15	-50.48
COC1=CC(C(=O)[O-])=NC(C(=O)N2CCC([N@H+]3CCOCC3C)CC2)=C1	REAL300004484729	1	51	0.0	-55.65	377.12	6.03	-49.62
CC1COCC[N@@H+]1C1CCN(C(=O)C2=CC=C(C(=O)[O-])N2C)CC1	REAL300004484730	0	49	0.0	-76.26	351.20	6.93	-69.33
CC1COCC[N@H+]1C1CCN(C(=O)C2=CC=C(C(=O)[O-])N2C)CC1	REAL300004484730	1	49	0.0	-75.04	349.92	7.01	-68.03
CC1COCC[N@@H+]1C1CCN(C(=O)C2(C(=O)[O-])CC=CC2)CC1	REAL300004484731	0	49	0.0	-63.87	338.47	7.05	-56.82
CC1COCC[N@H+]1C1CCN(C(=O)C2(C(=O)[O-])CC=CC2)CC1	REAL300004484731	1	49	0.0	-63.74	338.47	7.05	-56.69
CC1COCC[N@@H+]1C1CCN(C(=O)C2=CC=C(CCC(=O)[O-])C=C2)CC1	REAL300004484732	0	54	0.0	-74.65	394.16	9.24	-65.41
CC1COCC[N@H+]1C1CCN(C(=O)C2=CC=C(CCC(=O)[O-])C=C2)CC1	REAL300004484732	1	54	0.0	-74.63	394.07	9.25	-65.38
CC1=NNC(C(=O)N2CCC([N@H+]3CCOCC3C)CC2)=C1C(=O)[O-]	REAL300004484733	0	48	0.0	-65.34	354.73	4.64	-60.70
CC1=NNC(C(=O)N2CCC([N@@H+]3CCOCC3C)CC2)=C1C(=O)[O-]	REAL300004484733	1	48	0.0	-76.01	346.97	5.82	-70.19
CC1=C(C(=O)[O-])C(C(=O)N2CCC([N@H+]3CCOCC3C)CC2)=NN1	REAL300004484733	1	48	0.0	-80.79	347.05	6.23	-74.56
CC1=C(C(=O)[O-])C(C(=O)N2CCC([N@@H+]3CCOCC3C)CC2)=NN1	REAL300004484733	1	48	0.0	-80.33	345.55	6.28	-74.05
CC1COCC[N@@H+]1C1CCN(C(=O)CC2(CC(=O)[O-])CC2)CC1	REAL300004484734	0	51	0.0	-62.46	361.64	7.71	-54.75
CC1COCC[N@H+]1C1CCN(C(=O)CC2(CC(=O)[O-])CC2)CC1	REAL300004484734	1	51	0.0	-69.49	364.85	7.79	-61.70
CC1COCC[N@@H+]1C1CCN(C(=O)C2CC3(C2)C(C(=O)[O-])C3(F)F)CC1	REAL300004484735	0	52	0.0	-73.88	385.50	8.50	-65.38
CC1COCC[N@H+]1C1CCN(C(=O)C2CC3(C2)C(C(=O)[O-])C3(F)F)CC1	REAL300004484735	1	52	0.0	-65.23	385.94	8.52	-56.71
CC1COCC[N@@H+]1C1CCN(C(=O)C2=CSC(C(=O)[O-])=N2)CC1	REAL300004484736	0	44	0.0	-55.70	338.91	5.67	-50.03
CC1COCC[N@H+]1C1CCN(C(=O)C2=CSC(C(=O)[O-])=N2)CC1	REAL300004484736	1	44	0.0	-53.19	337.38	5.72	-47.47
COC(C(=O)[O-])C(=O)N1CCC([N@@H+]2CCOCC2C)CC1	REAL300004484737	0	45	0.0	-65.65	324.67	5.42	-60.23
COC(C(=O)[O-])C(=O)N1CCC([N@H+]2CCOCC2C)CC1	REAL300004484737	1	45	0.0	-65.62	324.55	5.40	-60.22
CC1COCC[N@@H+]1C1CCN(C(=O)[C@@]2(C)C[C@H]2C(=O)[O-])CC1	REAL300004484738	0	48	0.0	-81.40	342.96	7.67	-73.73
CC1COCC[N@H+]1C1CCN(C(=O)[C@@]2(C)C[C@H]2C(=O)[O-])CC1	REAL300004484738	1	48	0.0	-53.29	337.02	6.53	-46.76
CC1=C(C(=O)N2CCC([N@H+]3CCOCC3C)CC2)C=C(C(=O)[O-])S1	REAL300004484739	0	48	0.0	-68.57	364.81	7.53	-61.04
CC1=C(C(=O)N2CCC([N@@H+]3CCOCC3C)CC2)C=C(C(=O)[O-])S1	REAL300004484739	1	48	0.0	-67.46	362.64	7.57	-59.89
CC1COCC[N@@H+]1C1CCN(C(=O)C2=CC3=C(SC(C(=O)[O-])=C3)S2)CC1	REAL300004484740	0	48	0.0	-79.24	378.17	8.10	-71.14
CC1COCC[N@H+]1C1CCN(C(=O)C2=CC3=C(SC(C(=O)[O-])=C3)S2)CC1	REAL300004484740	1	48	0.0	-76.65	378.87	8.36	-68.29
COC1=CC(C(=O)[O-])=C(Cl)C(C(=O)N2CCC([N@@H+]3CCOCC3C)CC2)=C1	REAL300004484741	0	52	0.0	-74.95	392.36	7.37	-67.58
COC1=CC(C(=O)[O-])=C(Cl)C(C(=O)N2CCC([N@H+]3CCOCC3C)CC2)=C1	REAL300004484741	1	52	0.0	-73.82	393.42	7.39	-66.43
CC1=C(C(=O)[O-])C=CC(F)=C1C(=O)N1CCC([N@H+]2CCOCC2C)CC1	REAL300004484742	0	51	0.0	-69.94	380.73	8.45	-61.49
CC1=C(C(=O)[O-])C=CC(F)=C1C(=O)N1CCC([N@@H+]2CCOCC2C)CC1	REAL300004484742	1	51	0.0	-70.12	380.74	8.45	-61.67
CC1COCC[N@@H+]1C1CCN(C(=O)C2=CC3=C(C(=O)[O-])C=CC=C3S2)CC1	REAL300004484743	0	51	0.0	-87.16	383.46	8.82	-78.34
CC1COCC[N@H+]1C1CCN(C(=O)C2=CC3=C(C(=O)[O-])C=CC=C3S2)CC1	REAL300004484743	1	51	0.0	-85.13	383.30	9.00	-76.13
CC1COCC[N@@H+]1C1CCN(C(=O)CCC2=CC=CN=C2C(=O)[O-])CC1	REAL300004484744	0	53	0.0	-77.14	385.30	7.53	-69.61
CC1COCC[N@H+]1C1CCN(C(=O)CCC2=CC=CN=C2C(=O)[O-])CC1	REAL300004484744	1	53	0.0	-73.09	384.48	7.60	-65.49
CC1COCC[N@@H+]1C1CCN(C(=O)C23CC(C(=O)[O-])(C2)CO3)CC1	REAL300004484745	0	50	0.0	-69.58	360.38	5.82	-63.76
CC1COCC[N@H+]1C1CCN(C(=O)C23CC(C(=O)[O-])(C2)CO3)CC1	REAL300004484745	1	50	0.0	-69.92	360.47	5.88	-64.04
CC1COCC[N@@H+]1C1CCN(C(=O)/C=C/C2=CC=C(C(=O)[O-])C=C2)CC1	REAL300004484746	0	52	0.0	-79.76	385.70	9.24	-70.52
CC1COCC[N@H+]1C1CCN(C(=O)/C=C/C2=CC=C(C(=O)[O-])C=C2)CC1	REAL300004484746	1	52	0.0	-79.29	385.37	9.21	-70.08
CC1CC1(C(=O)[O-])C(=O)N1CCC([N@@H+]2CCOCC2C)CC1	REAL300004484747	0	48	0.0	-58.05	338.54	6.73	-51.32
CC1CC1(C(=O)[O-])C(=O)N1CCC([N@H+]2CCOCC2C)CC1	REAL300004484747	1	48	0.0	-66.09	341.71	6.77	-59.32
CC1COCC[N@@H+]1C1CCN(C(=O)C2(C(=O)[O-])CC3(CCC3)C2)CC1	REAL300004484748	0	55	0.0	-58.08	377.93	8.33	-49.75
CC1COCC[N@H+]1C1CCN(C(=O)C2(C(=O)[O-])CC3(CCC3)C2)CC1	REAL300004484748	1	55	0.0	-58.28	376.25	8.39	-49.89
CC1COCC[N@@H+]1C1CCN(C(=O)C2=C(C(=O)[O-])C=NN2C)CC1	REAL300004484749	0	48	0.0	-69.99	358.98	5.36	-64.63
CC1COCC[N@H+]1C1CCN(C(=O)C2=C(C(=O)[O-])C=NN2C)CC1	REAL300004484749	1	48	0.0	-65.88	357.44	5.41	-60.47
CC1COCC[N@@H+]1C1CCN(C(=O)C2=CC3=C(N2)C(C(=O)[O-])=CS3)CC1	REAL300004484750	0	49	0.0	-66.53	374.94	7.21	-59.32
CC1COCC[N@H+]1C1CCN(C(=O)C2=CC3=C(N2)C(C(=O)[O-])=CS3)CC1	REAL300004484750	1	49	0.0	-65.37	372.90	7.32	-58.05
CC1COCC[N@@H+]1C1CCN(C(=O)C2=CC3=C(C=C(C(=O)[O-])S3)N2)CC1	REAL300004484751	0	49	0.0	-76.30	375.35	7.32	-68.98
CC1COCC[N@H+]1C1CCN(C(=O)C2=CC3=C(C=C(C(=O)[O-])S3)N2)CC1	REAL300004484751	1	49	0.0	-76.45	373.14	7.45	-69.00
CC1COCC[N@@H+]1C1CCN(C(=O)C2=CC3=C(N2)C(C(=O)[O-])=CO3)CC1	REAL300004484752	0	49	0.0	-67.67	365.24	6.39	-61.28
CC1COCC[N@H+]1C1CCN(C(=O)C2=CC3=C(N2)C(C(=O)[O-])=CO3)CC1	REAL300004484752	1	49	0.0	-66.14	365.28	6.38	-59.76
CC1=C(C(=O)[O-])C=CC=C1C(=O)N1CCC([N@H+]2CCOCC2C)CC1	REAL300004484753	0	51	0.0	-76.75	365.54	8.27	-68.48
CC1=C(C(=O)[O-])C=CC=C1C(=O)N1CCC([N@@H+]2CCOCC2C)CC1	REAL300004484753	1	51	0.0	-76.29	363.10	8.28	-68.01
CC1COCC[N@@H+]1C1CCN(C(=O)C=CC2=CC=C(C(=O)[O-])N=C2)CC1	REAL300004484754	0	51	0.0	-80.34	381.47	7.46	-72.88
CC1COCC[N@H+]1C1CCN(C(=O)C=CC2=CC=C(C(=O)[O-])N=C2)CC1	REAL300004484754	1	51	0.0	-80.27	381.44	7.46	-72.81
C=C1CCC1(C(=O)[O-])C(=O)N1CCC([N@H+]2CCOCC2C)CC1	REAL300004484755	0	49	0.0	-61.66	349.12	7.12	-54.54
C=C1CCC1(C(=O)[O-])C(=O)N1CCC([N@@H+]2CCOCC2C)CC1	REAL300004484755	1	49	0.0	-61.46	340.30	6.80	-54.66
CC1COCC[N@@H+]1C1CCN(C(=O)C2=CC(C(=O)[O-])=CS2)CC1	REAL300004484756	0	45	0.0	-78.66	343.72	6.73	-71.93
CC1COCC[N@H+]1C1CCN(C(=O)C2=CC(C(=O)[O-])=CS2)CC1	REAL300004484756	1	45	0.0	-83.92	343.31	6.71	-77.21
CC1COCC[N@@H+]1C1CCN(C(=O)[C@@H]2[C@H]3CC[C@H](O3)[C@@H]2C(=O)[O-])CC1	REAL300004484757	0	53	0.0	-75.90	370.16	6.37	-69.53
CC1COCC[N@H+]1C1CCN(C(=O)[C@@H]2[C@H]3CC[C@H](O3)[C@@H]2C(=O)[O-])CC1	REAL300004484757	1	53	0.0	-75.79	370.28	6.37	-69.42
CC1COCC[N@@H+]1C1CCN(C(=O)C2=CC=CC3=C(C(=O)[O-])C=CC=C23)CC1	REAL300004484758	0	54	0.0	-78.43	390.71	9.73	-68.70
CC1COCC[N@H+]1C1CCN(C(=O)C2=CC=CC3=C(C(=O)[O-])C=CC=C23)CC1	REAL300004484758	1	54	0.0	-77.76	389.71	9.84	-67.92
CC(C)[C@]1(C(=O)N2CCC([N@@H+]3CCOCC3C)CC2)C[C@H]1C(=O)[O-]	REAL300004484759	0	54	0.0	-53.52	370.10	7.48	-46.04
CC(C)[C@]1(C(=O)N2CCC([N@H+]3CCOCC3C)CC2)C[C@H]1C(=O)[O-]	REAL300004484759	1	54	0.0	-50.77	369.42	7.56	-43.21
CC1=CC(C(=O)[O-])=CC=C1CC(=O)N1CCC([N@H+]2CCOCC2C)CC1	REAL300004484760	0	54	0.0	-88.91	393.70	9.18	-79.73
CC1=CC(C(=O)[O-])=CC=C1CC(=O)N1CCC([N@@H+]2CCOCC2C)CC1	REAL300004484760	1	54	0.0	-89.42	393.70	9.20	-80.22
CC1COCC[N@@H+]1C1CCN(C(=O)CC2=CC(C(=O)[O-])=CS2)CC1	REAL300004484761	0	48	0.0	-84.00	368.54	7.88	-76.12
CC1COCC[N@H+]1C1CCN(C(=O)CC2=CC(C(=O)[O-])=CS2)CC1	REAL300004484761	1	48	0.0	-83.48	367.00	7.95	-75.53
CC1COCC[N@@H+]1C1CCN(C(=O)CC2=CC=C(C(=O)[O-])C(F)=C2)CC1	REAL300004484762	0	51	0.0	-92.04	381.55	8.76	-83.28
CC1COCC[N@H+]1C1CCN(C(=O)CC2=CC=C(C(=O)[O-])C(F)=C2)CC1	REAL300004484762	1	51	0.0	-91.70	380.00	8.84	-82.86
CC1COCC[N@@H+]1C1CCN(C(=O)[C@H]2[C@@H](C(=O)[O-])C2(C)C)CC1	REAL300004484763	0	51	0.0	-66.06	356.88	7.63	-58.43
CC1COCC[N@H+]1C1CCN(C(=O)[C@H]2[C@@H](C(=O)[O-])C2(C)C)CC1	REAL300004484763	1	51	0.0	-67.23	358.39	7.56	-59.67
CC1COCC[N@@H+]1C1CCN(C(=O)C2=C3CCCCC3=C(C(=O)[O-])S2)CC1	REAL300004484764	0	55	0.0	-70.05	400.06	9.17	-60.88
CC1COCC[N@H+]1C1CCN(C(=O)C2=C3CCCCC3=C(C(=O)[O-])S2)CC1	REAL300004484764	1	55	0.0	-71.12	401.00	9.31	-61.81
CC1COCC[N@@H+]1C1CCN(C(=O)C23CCC(C(=O)[O-])(CC2)CC3)CC1	REAL300004484765	0	58	0.0	-77.91	386.71	8.35	-69.56
CC1COCC[N@H+]1C1CCN(C(=O)C23CCC(C(=O)[O-])(CC2)CC3)CC1	REAL300004484765	1	58	0.0	-77.72	384.85	8.38	-69.34
COC1=CC(C2=CC=CC(NC(=O)C[N@@H+]3CCCC(C(=O)[O-])C3)=N2)=CC(OC)=C1	REAL300004484828	0	54	0.0	-55.38	422.03	9.20	-46.18
COC1=CC(C2=CC=CC(NC(=O)C[N@H+]3CCCC(C(=O)[O-])C3)=N2)=CC(OC)=C1	REAL300004484828	1	54	0.0	-58.53	416.54	9.23	-49.30
O=C([O-])C1CCC[N@H+](CC(=O)N(CCN2CCOCC2)C2CCSC2)C1	REAL300004484925	0	57	0.0	-52.14	419.19	7.08	-45.06
O=C([O-])C1CCC[N@@H+](CC(=O)N(CCN2CCOCC2)C2CCSC2)C1	REAL300004484925	1	57	0.0	-46.66	406.55	6.93	-39.73
O=C([O-])C1CCC[N@H+](CC(=O)NC2=CC=CC(C3=CC=C(F)C=C3Cl)=N2)C1	REAL300004485028	0	46	0.0	-54.73	380.67	11.32	-43.41
O=C([O-])C1CCC[N@@H+](CC(=O)NC2=CC=CC(C3=CC=C(F)C=C3Cl)=N2)C1	REAL300004485028	1	46	0.0	-52.72	373.22	11.36	-41.36
CC(C)C(NC(=O)C[N@@H+]1CCCC(C(=O)[O-])C1)C1(CO)CCC1	REAL300004485127	0	53	0.0	-48.21	373.68	6.57	-41.64
CC(C)C(NC(=O)C[N@H+]1CCCC(C(=O)[O-])C1)C1(CO)CCC1	REAL300004485127	1	53	0.0	-48.97	373.92	5.70	-43.27
CC1=C(NC(=O)C[N@@H+]2CCCC(C(=O)[O-])C2)C=CC=C1C1=NC=CO1	REAL300004485240	0	46	0.0	-55.28	358.67	6.70	-48.58
CC1=C(NC(=O)C[N@H+]2CCCC(C(=O)[O-])C2)C=CC=C1C1=NC=CO1	REAL300004485240	1	46	0.0	-52.54	357.11	6.75	-45.79
O=C([O-])C1CCC[N@H+](CC(=O)NC2=CC=C(C3=NOC=N3)C=C2)C1	REAL300004485366	0	42	0.0	-57.56	341.16	5.88	-51.68
O=C([O-])C1CCC[N@@H+](CC(=O)NC2=CC=C(C3=NOC=N3)C=C2)C1	REAL300004485366	1	42	0.0	-56.83	341.27	5.87	-50.96
CC(CNC(=O)C[N@@H+]1CCCC(C(=O)[O-])C1)C1=CC=CC=C1[N+](=O)[O-]	REAL300004485567	0	48	0.0	-52.82	378.84	9.34	-43.48
CC(CNC(=O)C[N@H+]1CCCC(C(=O)[O-])C1)C1=CC=CC=C1[N+](=O)[O-]	REAL300004485567	1	48	0.0	-54.22	378.74	9.35	-44.87
CC(C)N(CC1=CC=C(N(C)C)C=C1)C(=O)C[N@@H+]1CCCC(C(=O)[O-])C1	REAL300004485688	0	57	0.0	-46.24	413.97	11.06	-35.18
CC(C)N(CC1=CC=C(N(C)C)C=C1)C(=O)C[N@H+]1CCCC(C(=O)[O-])C1	REAL300004485688	1	57	0.0	-45.19	408.85	11.06	-34.13
CCOC1=CC(C(=O)NC(C)(C)C[NH+](C)C)=CC=C1OCC(=O)[O-]	REAL300004485728	0	50	0.0	-83.30	378.76	8.66	-74.64
C[NH+](C)CC(C)(C)NC(=O)CNS(=O)(=O)C1=CC=C(C(=O)[O-])C=C1	REAL300004485729	0	47	0.0	-78.29	375.44	4.08	-74.21
C[NH+](C)CC(C)(C)NC(=O)C1=CC(C(=O)[O-])=CC([N+](=O)[O-])=C1	REAL300004485730	0	41	0.0	-60.75	325.48	8.40	-52.35
CC1=NN(C2=CC=C(C(=O)NC(C)(C)C[NH+](C)C)C=C2)C(C)=C1CCC(=O)[O-]	REAL300004485731	0	58	0.0	-83.26	436.21	11.36	-71.90
C[NH+](C)CC(C)(C)NC(=O)C1=CC(C(=O)[O-])=CC([N+](=O)[O-])=C1	REAL300004485732	0	41	0.0	-60.75	325.48	8.40	-52.35
CC1=C(C(=O)[O-])C=NN1C1=CC=C(C(=O)NC(C)(C)C[NH+](C)C)C=C1	REAL300004485733	0	49	0.0	-84.60	372.73	9.30	-75.30
C[NH+](C)CC(C)(C)NC(=O)C1=CC=C(N2N=CC(C(=O)[O-])=C2C(F)(F)F)C=C1	REAL300004485734	0	49	0.0	-76.39	383.96	9.44	-66.95
CC1=CC(C(=O)NC(C)(C)C[NH+](C)C)=CC(C)=C1OCC(=O)[O-]	REAL300004485735	0	49	0.0	-80.46	372.83	9.58	-70.88
C[NH+](C)CC(C)(C)NC(=O)C1=CC(Br)=CC(C(=O)[O-])=C1	REAL300004485736	0	39	0.0	-81.15	318.52	8.34	-72.81
C[NH+](C)CC(C)(C)NC(=O)C1=CC=NC2=C(C(=O)[O-])C=NN21	REAL300004485737	0	41	0.0	-74.13	317.05	7.04	-67.09
C[NH+](C)CC(C)(C)NC(=O)C1=C(CC(=O)[O-])C2=CC=CC=C2N1	REAL300004485738	0	46	0.0	-86.94	349.46	8.43	-78.51
C[NH+](C)CC(C)(C)NC(=O)CC1CCCC2=CC=C(C(=O)[O-])C=C21	REAL300004485739	0	52	0.0	-70.95	376.54	10.61	-60.34
C[NH+](C)CC(C)(C)NC(=O)C1=C(CC(=O)[O-])C2=CC=CC=C2N1	REAL300004485740	0	46	0.0	-86.94	349.46	8.43	-78.51
C[NH+](C)CC(C)(C)NC(=O)CN1C=C(C(=O)[O-])C2=CC=CC=C21	REAL300004485741	0	46	0.0	-100.42	355.78	9.85	-90.57
C[NH+](C)CC(C)(C)NC(=O)C1CC2(C1)C(C(=O)[O-])C2(F)F	REAL300004485742	0	43	0.0	-77.63	331.40	8.23	-69.40
C[NH+](C)CC(C)(C)NC(=O)C1=CC2=C(SC(C(=O)[O-])=C2)S1	REAL300004485743	0	39	0.0	-79.08	326.51	8.28	-70.80
COC1=CC(C(=O)[O-])=C(Cl)C(C(=O)NC(C)(C)C[NH+](C)C)=C1	REAL300004485744	0	43	0.0	-81.69	334.40	7.38	-74.31
C[NH+](C)CC(C)(C)NC(=O)C1=CC2=C(C(=O)[O-])C=CC=C2S1	REAL300004485745	0	42	0.0	-87.29	331.87	8.99	-78.30
C[NH+](C)CC(C)(C)NC(=O)C1=CC2=C(N1)C(C(=O)[O-])=CS2	REAL300004485746	0	40	0.0	-63.96	321.86	6.71	-57.25
C[NH+](C)CC(C)(C)NC(=O)C1=CC2=C(C=C(C(=O)[O-])S2)N1	REAL300004485747	0	40	0.0	-79.22	322.05	6.85	-72.37
C[NH+](C)CC(C)(C)NC(=O)C1=CC=CC2=C(C(=O)[O-])C=CC=C12	REAL300004485748	0	45	0.0	-85.22	333.17	9.77	-75.45
C[NH+](C)CC(C)(C)NC(=O)C1=C2CCCCC2=C(C(=O)[O-])S1	REAL300004485749	0	46	0.0	-68.33	345.70	9.25	-59.08
O=C([O-])COC1=CC=CC(C(=O)NCC[NH+]2CCSCC2)=C1	REAL300004485799	1	42	0.0	-87.03	344.62	7.37	-79.66
O=C([O-])C1=CC=C(C(=O)NCC[NH+]2CCSCC2)S1	REAL300004485800	1	35	0.0	-72.52	307.83	6.27	-66.25
CC(SC1=CC=CC=C1C(=O)NCC[NH+]1CCSCC1)C(=O)[O-]	REAL300004485801	1	45	0.0	-84.39	368.40	8.94	-75.45
CCOC1=CC(C(=O)NCC[NH+]2CCSCC2)=CC=C1OCC(=O)[O-]	REAL300004485802	1	49	0.0	-86.34	395.81	8.05	-78.29
O=C([O-])C1=CC=C(CCC(=O)NCC[NH+]2CCSCC2)C=C1	REAL300004485803	0	44	0.0	-84.23	359.60	8.59	-75.64
O=C(C=CC1=CC=C(C(=O)[O-])C=C1)NCC[NH+]1CCSCC1	REAL300004485804	0	42	0.0	-84.41	348.06	8.29	-76.12
O=C([O-])C1=CC=C(S(=O)(=O)NCC(=O)NCC[NH+]2CCSCC2)C=C1	REAL300004485805	1	46	0.0	-83.10	392.46	3.47	-79.63
O=C([O-])C1=CC(C(=O)NCC[NH+]2CCSCC2)=CC([N+](=O)[O-])=C1	REAL300004485806	1	40	0.0	-66.89	341.91	7.76	-59.13
O=C([O-])C1=CC(C(=O)NCC[NH+]2CCSCC2)=CC([N+](=O)[O-])=C1	REAL300004485807	1	40	0.0	-66.89	341.91	7.76	-59.13
CC1=C(C(=O)[O-])C=NN1C1=CC=C(C(=O)NCC[NH+]2CCSCC2)C=C1	REAL300004485808	1	48	0.0	-87.41	388.72	8.65	-78.76
O=C([O-])C1=NN(C2=CC=CC=C2)C(C(=O)NCC[NH+]2CCSCC2)=C1	REAL300004485809	1	45	0.0	-81.20	371.72	8.10	-73.10
O=C([O-])C1=CC=CC=C1CCC(=O)NCC[NH+]1CCSCC1	REAL300004485810	0	44	0.0	-71.78	350.87	8.33	-63.45
CC1=CC(C(=O)NCC[NH+]2CCSCC2)=CC(C)=C1OCC(=O)[O-]	REAL300004485811	1	48	0.0	-83.31	388.84	8.92	-74.39
O=C([O-])C1=CC(CC(=O)NCC[NH+]2CCSCC2)=CC=C1	REAL300004485812	0	41	0.0	-87.02	338.42	7.76	-79.26
O=C([O-])C1CCCC(C(=O)NCC[NH+]2CCSCC2)C1	REAL300004485813	1	44	0.0	-87.06	333.33	7.18	-79.88
O=C([O-])C1=CC=C(C(=O)NCC[NH+]2CCSCC2)C(F)=C1	REAL300004485814	1	38	0.0	-81.39	318.06	7.18	-74.21
O=C([O-])[C@H]1CC[C@H](C(=O)NCC[NH+]2CCSCC2)CC1	REAL300004485815	1	44	0.0	-78.80	338.34	7.32	-71.48
O=C([O-])C1CCC(C(=O)NCC[NH+]2CCSCC2)CC1	REAL300004485816	1	44	0.0	-79.25	332.01	7.16	-72.09
O=C([O-])C1=CC=C(CC(=O)NCC[NH+]2CCSCC2)C=C1	REAL300004485817	0	41	0.0	-90.67	338.41	7.77	-82.90
CC1=NC(C(=O)NCC[NH+]2CCSCC2)=CC=C1C(=O)[O-]	REAL300004485818	1	40	0.0	-69.85	327.40	5.88	-63.97
O=C([O-])C1=CC(Br)=CC(C(=O)NCC[NH+]2CCSCC2)=C1	REAL300004485819	1	38	0.0	-82.74	335.03	7.69	-75.05
O=C([O-])CC1=CC=CC(C(=O)NCC[NH+]2CCSCC2)=C1	REAL300004485820	1	41	0.0	-82.72	335.72	7.86	-74.86
O=C([O-])C1=CC=CC=C1C1=CC=CC=C1C(=O)NCC[NH+]1CCSCC1	REAL300004485821	1	48	0.0	-72.04	379.71	10.43	-61.61
CC1=COC(CC(=O)[O-])=C1C(=O)NCC[NH+]1CCSCC1	REAL300004485822	1	41	0.0	-57.79	343.04	6.63	-51.16
O=C(CC1CCC(C(=O)[O-])CC1)NCC[NH+]1CCSCC1	REAL300004485823	0	47	0.0	-84.72	358.55	8.02	-76.70
O=C([O-])C12CCC(C(=O)NCC[NH+]3CCSCC3)(CC1)C2	REAL300004485824	1	45	0.0	-88.12	347.50	7.48	-80.64
O=C([O-])C12CCC(C(=O)NCC[NH+]3CCSCC3)(CC1)CC2	REAL300004485825	1	48	0.0	-84.36	354.63	7.72	-76.64
O=C([O-])C1=C2N=CC=C(C(=O)NCC[NH+]3CCSCC3)N2N=C1	REAL300004485826	1	40	0.0	-79.98	335.40	6.40	-73.58
O=C([O-])CC1=C(C(=O)NCC[NH+]2CCSCC2)NC2=CC=CC=C21	REAL300004485827	1	45	0.0	-84.84	365.69	7.81	-77.03
O=C([O-])C1=CC=C2CCCC(CC(=O)NCC[NH+]3CCSCC3)C2=C1	REAL300004485828	0	51	0.0	-77.29	392.66	9.99	-67.30
O=C([O-])C=CC1=CC=C(C(=O)NCC[NH+]2CCSCC2)O1	REAL300004485829	1	39	0.0	-71.22	333.09	6.69	-64.53
O=C([O-])C1(C(=O)NCC[NH+]2CCSCC2)CC2(CCC2)C1	REAL300004485830	1	45	0.0	-55.60	344.68	7.81	-47.79
O=C([O-])COC1=CC=C(C(=O)NCC[NH+]2CCSCC2)C=C1	REAL300004485831	1	42	0.0	-80.57	344.74	7.38	-73.19
O=C([O-])C1=NN(C2=CC=CC=C2)C(C(=O)NCC[NH+]2CCSCC2)C1	REAL300004485832	1	47	0.0	-87.34	381.67	7.65	-79.69
C[C@@H]1C[C@H](C(=O)NCC[NH+]2CCSCC2)O[C@H]1C(=O)[O-]	REAL300004485833	1	42	0.0	-84.66	336.12	6.60	-78.06
O=C([O-])CC1=CC=C(C(=O)NCC[NH+]2CCSCC2)C=C1	REAL300004485834	1	41	0.0	-76.91	335.92	7.87	-69.04
O=C([O-])C=CC1=CC=C(C(=O)NCC[NH+]2CCSCC2)C=C1	REAL300004485835	1	42	0.0	-82.49	345.82	8.38	-74.11
O=C(C=CC1=CC(C(=O)[O-])=CO1)NCC[NH+]1CCSCC1	REAL300004485836	0	39	0.0	-80.43	332.81	6.53	-73.90
O=C([O-])CCC1=CC=CC=C1C(=O)NCC[NH+]1CCSCC1	REAL300004485837	1	44	0.0	-82.48	348.90	8.63	-73.85
O=C([O-])C1=C(COCC(=O)NCC[NH+]2CCSCC2)OC=N1	REAL300004485838	1	41	0.0	-87.37	346.31	2.84	-84.53
O=C(C=CC1=CC=C(C(=O)[O-])O1)NCC[NH+]1CCSCC1	REAL300004485839	0	39	0.0	-75.72	334.35	6.91	-68.81
CC1=CC=C(C(=O)NCC[NH+]2CCSCC2)C=C1C(=O)[O-]	REAL300004485840	1	41	0.0	-89.00	329.52	7.63	-81.37
CC1=NC=C(C(=O)[O-])C=C1C(=O)NCC[NH+]1CCSCC1	REAL300004485841	1	40	0.0	-66.09	325.17	5.95	-60.14
O=C([O-])C1=NN(CCCC(=O)NCC[NH+]2CCSCC2)C=C1	REAL300004485842	0	44	0.0	-97.67	363.43	6.63	-91.04
O=C([O-])CC[C@@H]1CC[C@H](C(=O)NCC[NH+]2CCSCC2)O1	REAL300004485843	1	45	0.0	-87.05	357.30	7.03	-80.02
O=C(CC[C@@H]1C[C@H](C(=O)[O-])CO1)NCC[NH+]1CCSCC1	REAL300004485844	0	45	0.0	-79.14	356.55	5.90	-73.24
O=C([O-])[C@H]1C2C=CC(CC2)[C@H]1C(=O)NCC[NH+]1CCSCC1	REAL300004485845	1	46	0.0	-51.42	343.61	8.39	-43.03
O=C([O-])[C@@H]1CCCC[C@@H]1C(=O)NCC[NH+]1CCSCC1	REAL300004485846	1	44	0.0	-76.29	326.92	7.87	-68.42
O=C(C[N@H+]1CCCC(C(=O)[O-])C1)NCCN1CCSCC1	REAL300004485847	0	46	0.0	-50.95	353.46	5.20	-45.75
O=C(C[N@@H+]1CCCC(C(=O)[O-])C1)NCCN1CCSCC1	REAL300004485847	1	46	0.0	-50.12	347.25	5.18	-44.94
O=C([O-])C1(C(=O)NCC[NH+]2CCSCC2)CC1C1=CC=CC=C1	REAL300004485848	1	45	0.0	-51.71	353.54	8.93	-42.78
O=C([O-])CC1=C(C(=O)NCC[NH+]2CCSCC2)NC2=CC=CC=C21	REAL300004485849	1	45	0.0	-84.84	365.69	7.81	-77.03
O=C([O-])C1=CN(CC(=O)NCC[NH+]2CCSCC2)C2=CC=CC=C12	REAL300004485850	1	45	0.0	-99.08	371.75	9.22	-89.86
CC(C)[C@@]1(C(=O)[O-])C[C@@H]1C(=O)NCC[NH+]1CCSCC1	REAL300004485851	1	44	0.0	-79.52	346.43	7.73	-71.79
CC1=CC=C(C(=O)[O-])C=C1C(=O)NCC[NH+]1CCSCC1	REAL300004485852	1	41	0.0	-66.69	329.76	7.77	-58.92
O=C([O-])C1=C(C(=O)NCC[NH+]2CCSCC2)C=CS1	REAL300004485853	1	35	0.0	-83.16	301.32	7.04	-76.12
CC1=C(C(=O)[O-])C=NC=C1C(=O)NCC[NH+]1CCSCC1	REAL300004485854	1	40	0.0	-79.99	319.41	5.86	-74.13
CC1=CC(C(=O)[O-])=CC=C1C(=O)NCC[NH+]1CCSCC1	REAL300004485855	1	41	0.0	-81.27	329.56	7.77	-73.50
O=C([O-])C1=CC=C(C(=O)NCC[NH+]2CCSCC2)C(Cl)=C1	REAL300004485856	1	38	0.0	-79.92	326.02	7.61	-72.31
O=C([O-])C1CC2(C1)CC(C(=O)NCC[NH+]1CCSCC1)C2	REAL300004485857	1	45	0.0	-81.85	354.67	7.94	-73.91
COC1=CC(C(=O)[O-])=NC(C(=O)NCC[NH+]2CCSCC2)=C1	REAL300004485858	1	41	0.0	-62.62	341.59	4.68	-57.94
O=C([O-])CCC1=CC=C(C(=O)NCC[NH+]2CCSCC2)C=C1	REAL300004485859	1	44	0.0	-79.76	357.32	8.67	-71.09
O=C([O-])C1C(F)(F)C12CC(C(=O)NCC[NH+]1CCSCC1)C2	REAL300004485860	1	42	0.0	-78.61	347.82	7.59	-71.02
O=C([O-])C1=NC(C(=O)NCC[NH+]2CCSCC2)=CS1	REAL300004485861	1	34	0.0	-62.34	303.41	4.24	-58.10
CC1=C(C(=O)NCC[NH+]2CCSCC2)C=C(C(=O)[O-])S1	REAL300004485862	1	38	0.0	-68.22	323.00	6.93	-61.29
COC1=CC(C(=O)[O-])=C(Cl)C(C(=O)NCC[NH+]2CCSCC2)=C1	REAL300004485864	1	42	0.0	-82.90	351.45	6.77	-76.13
CC1=C(C(=O)[O-])C=CC(F)=C1C(=O)NCC[NH+]1CCSCC1	REAL300004485865	1	41	0.0	-69.57	337.47	7.39	-62.18
O=C([O-])C1=NC=CC=C1CCC(=O)NCC[NH+]1CCSCC1	REAL300004485867	0	43	0.0	-77.98	347.29	6.57	-71.41
O=C([O-])C12CC(C(=O)NCC[NH+]3CCSCC3)(C1)OC2	REAL300004485868	1	40	0.0	-72.98	323.85	4.65	-68.33
O=C(/C=C/C1=CC=C(C(=O)[O-])C=C1)NCC[NH+]1CCSCC1	REAL300004485869	0	42	0.0	-86.00	345.59	8.00	-78.00
O=C([O-])C1(C(=O)NCC[NH+]2CCSCC2)CC2(CCC2)C1	REAL300004485870	1	45	0.0	-55.60	344.68	7.81	-47.79
O=C([O-])C1=CSC2=C1NC(C(=O)NCC[NH+]1CCSCC1)=C2	REAL300004485871	1	39	0.0	-69.78	338.91	6.11	-63.67
O=C([O-])C1=CC2=C(C=C(C(=O)NCC[NH+]3CCSCC3)N2)S1	REAL300004485872	1	39	0.0	-82.91	338.89	6.25	-76.66
O=C([O-])C1=COC2=C1NC(C(=O)NCC[NH+]1CCSCC1)=C2	REAL300004485873	1	39	0.0	-72.00	330.06	5.25	-66.75
CC1=C(C(=O)[O-])C=CC=C1C(=O)NCC[NH+]1CCSCC1	REAL300004485874	1	41	0.0	-87.13	323.69	7.65	-79.48
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CCC[NH+]1CCN(C(=O)CCCN2C=CC(C(=O)[O-])=N2)CC1	REAL300004488743	0	46	0.0	-98.29	360.43	8.11	-90.18
CCC[NH+]1CCN(C(=O)[C@@H]2C3C=CC(CC3)[C@@H]2C(=O)[O-])CC1	REAL300004488744	0	48	0.0	-72.88	333.30	9.84	-63.04
CCC[NH+]1CCN(C(=O)C2(C(=O)[O-])CC2C2=CC=CC=C2)CC1	REAL300004488745	0	47	0.0	-62.38	352.42	10.00	-52.38
CCC[NH+]1CCN(C(=O)C2=C(CC(=O)[O-])C3=CC=CC=C3N2)CC1	REAL300004488746	1	47	0.0	-73.69	364.75	8.81	-64.88
CCC[NH+]1CCN(C(=O)CN2C=C(C(=O)[O-])C3=CC=CC=C32)CC1	REAL300004488747	0	47	0.0	-99.38	368.76	10.64	-88.74
CCC[NH+]1CCN(C(=O)C2=CC=C(C(=O)[O-])C=C2Cl)CC1	REAL300004488748	1	40	0.0	-72.59	327.02	8.75	-63.84
CCC[NH+]1CCN(C(=O)C2=CC(OC)=CC(C(=O)[O-])=N2)CC1	REAL300004488749	1	43	0.0	-53.89	335.64	6.63	-47.26
CCC[NH+]1CCN(C(=O)C2=CC=C(CCC(=O)[O-])C=C2)CC1	REAL300004488750	0	46	0.0	-75.74	352.20	9.74	-66.00
CCC[NH+]1CCN(C(=O)C2=CC(OC)=CC(C(=O)[O-])=C2Cl)CC1	REAL300004488752	1	44	0.0	-74.46	352.22	7.92	-66.54
CCC[NH+]1CCN(C(=O)C2=C(F)C=CC(C(=O)[O-])=C2C)CC1	REAL300004488753	1	43	0.0	-64.60	335.07	8.84	-55.76
CCC[NH+]1CCN(C(=O)C2=CC3=C(C(=O)[O-])C=CC=C3S2)CC1	REAL300004488754	1	43	0.0	-82.68	343.86	9.48	-73.20
CCC[NH+]1CCN(C(=O)CCC2=CC=CN=C2C(=O)[O-])CC1	REAL300004488755	0	45	0.0	-72.58	343.85	8.01	-64.57
CCC[NH+]1CCN(C(=O)/C=C/C2=CC=C(C(=O)[O-])C=C2)CC1	REAL300004488756	0	44	0.0	-81.03	344.19	9.75	-71.28
CCC[NH+]1CCN(C(=O)C2=CC3=C(N2)C(C(=O)[O-])=CS3)CC1	REAL300004488757	1	41	0.0	-64.52	332.64	7.77	-56.75
CCC[NH+]1CCN(C(=O)C2=CC3=C(C=C(C(=O)[O-])S3)N2)CC1	REAL300004488758	1	41	0.0	-78.32	332.87	7.90	-70.42
CCC[NH+]1CCN(C(=O)C2=CC3=C(N2)C(C(=O)[O-])=CO3)CC1	REAL300004488759	1	41	0.0	-66.66	323.99	6.91	-59.75
CCC[NH+]1CCN(C(=O)C=CC2=CC=C(C(=O)[O-])N=C2)CC1	REAL300004488760	0	43	0.0	-81.49	339.97	7.96	-73.53
CCC[NH+]1CCN(C(=O)C2=CC=CC3=C(C(=O)[O-])C=CC=C23)CC1	REAL300004488761	0	46	0.0	-79.65	350.68	10.33	-69.32
CCC[NH+]1CCN(C(=O)CC2=CC=C(C(=O)[O-])C=C2C)CC1	REAL300004488762	0	46	0.0	-91.08	352.13	9.73	-81.35
CCC[NH+]1CCN(C(=O)CC2=CC=C(C(=O)[O-])C(F)=C2)CC1	REAL300004488763	0	43	0.0	-92.12	339.98	9.26	-82.86
CCC[NH+]1CCN(C(=O)C2=C3CCCCC3=C(C(=O)[O-])S2)CC1	REAL300004488764	1	47	0.0	-70.11	359.72	9.75	-60.36
CCC[NH+]1CCN(C(=O)C23CCC(C(=O)[O-])(CC2)CC3)CC1	REAL300004488765	1	50	0.0	-79.38	344.84	8.83	-70.55
CC(NC(=O)C[N@@H+]1CCCC(C(=O)[O-])C1)C1=CC=CC(S(N)(=O)=O)=C1	REAL300004489015	0	48	0.0	-58.05	387.77	3.20	-54.85
CC(NC(=O)C[N@H+]1CCCC(C(=O)[O-])C1)C1=CC=CC(S(N)(=O)=O)=C1	REAL300004489015	1	48	0.0	-59.12	388.88	3.24	-55.88
CC(C)CC(NC(=O)C[N@@H+]1CCCC(C(=O)[O-])C1)C1=NC2=CC=CC=C2N1	REAL300004489131	0	55	0.0	-51.80	409.14	9.18	-42.62
CC(C)CC(NC(=O)C[N@H+]1CCCC(C(=O)[O-])C1)C1=NC2=CC=CC=C2N1	REAL300004489131	1	55	0.0	-47.84	415.38	8.48	-39.36
O=C([O-])C1CCC[N@H+](CC(=O)N2CCCC(C3=NN=C4C=CC=CN43)C2)C1	REAL300004489265	0	52	0.0	-55.44	388.33	10.72	-44.72
O=C([O-])C1CCC[N@@H+](CC(=O)N2CCCC(C3=NN=C4C=CC=CN43)C2)C1	REAL300004489265	1	52	0.0	-59.55	395.80	11.19	-48.36
CC1=CC(NC(=O)C[N@@H+]2CCCC(C(=O)[O-])C2)=CC=C1N1CCCC1	REAL300004489391	0	52	0.0	-49.66	380.12	8.42	-41.24
CC1=CC(NC(=O)C[N@H+]2CCCC(C(=O)[O-])C2)=CC=C1N1CCCC1	REAL300004489391	1	52	0.0	-50.17	374.13	8.33	-41.84
O=C([O-])C1CCC[N@@H+](CC(=O)N2CC=C(C3=CC=C(O)C=C3)CC2)C1	REAL300004489522	0	49	0.0	-50.30	379.27	8.24	-42.06
O=C([O-])C1CCC[N@H+](CC(=O)N2CC=C(C3=CC=C(O)C=C3)CC2)C1	REAL300004489522	1	49	0.0	-51.32	379.12	8.24	-43.08
NC1=C2C(=NC=N1)SC1=C2CCN(C(=O)C[N@@H+]2CCCC(C(=O)[O-])C2)C1	REAL300004489652	0	47	0.0	-54.87	368.83	8.06	-46.81
NC1=C2C(=NC=N1)SC1=C2CCN(C(=O)C[N@H+]2CCCC(C(=O)[O-])C2)C1	REAL300004489652	1	47	0.0	-55.90	368.73	8.07	-47.83
O=C([O-])C1CCC[N@H+](CC(=O)NCC2=CC=CC=C2CN2C=CN=C2)C1	REAL300004489778	0	50	0.0	-55.46	390.67	10.46	-45.00
O=C([O-])C1CCC[N@@H+](CC(=O)NCC2=CC=CC=C2CN2C=CN=C2)C1	REAL300004489778	1	50	0.0	-54.06	383.81	10.40	-43.66
CS(=O)(=O)NC1CCN(C(=O)C[N@@H+]2CCCC(C(=O)[O-])C2)CC1	REAL300004489908	0	48	0.0	-58.88	367.98	3.42	-55.46
CS(=O)(=O)NC1CCN(C(=O)C[N@H+]2CCCC(C(=O)[O-])C2)CC1	REAL300004489908	1	48	0.0	-54.78	360.60	2.95	-51.83
O=C([O-])C1CCC[N@H+](CC(=O)N2CCC(C(=O)C3=CC=C(F)C=C3)CC2)C1	REAL300004490036	0	52	0.0	-51.62	393.23	10.48	-41.14
O=C([O-])C1CCC[N@@H+](CC(=O)N2CCC(C(=O)C3=CC=C(F)C=C3)CC2)C1	REAL300004490036	1	52	0.0	-55.69	400.74	10.94	-44.75
CC1=CC=CC=C1N1CCN(C(=O)C[N@@H+]2CCCC(C(=O)[O-])C2)CC1	REAL300004490160	0	52	0.0	-47.85	387.61	9.81	-38.04
CC1=CC=CC=C1N1CCN(C(=O)C[N@H+]2CCCC(C(=O)[O-])C2)CC1	REAL300004490160	1	52	0.0	-44.67	379.95	9.40	-35.27
C[NH+]1CCC2(CC1)CC(NC(=O)C1=CC=C(C(=O)[O-])C=C1)C1=CC=CC=C1O2	REAL300004490212	0	52	0.0	-79.30	395.44	9.95	-69.35
C[NH+]1CCC2(CC1)CC(NC(=O)C1=CC=CC(C(=O)[O-])=C1)C1=CC=CC=C1O2	REAL300004490213	0	52	0.0	-88.18	395.33	9.92	-78.26
C[NH+]1CCC2(CC1)CC(NC(=O)C1=CC=C(C(=O)[O-])S1)C1=CC=CC=C1O2	REAL300004490214	0	49	0.0	-74.13	389.80	9.11	-65.02
C[NH+]1CCC2(CC1)CC(NC(=O)C1=CC=CC(C(=O)[O-])=N1)C1=CC=CC=C1O2	REAL300004490215	0	51	0.0	-72.75	393.73	8.23	-64.52
C[NH+]1CCC2(CC1)CC(NC(=O)C1=CC=NC(C(=O)[O-])=C1)C1=CC=CC=C1O2	REAL300004490216	0	51	0.0	-90.10	391.68	8.19	-81.91
C[NH+]1CCC2(CC1)CC(NC(=O)C1=CC=C(C(=O)[O-])O1)C1=CC=CC=C1O2	REAL300004490217	0	49	0.0	-71.30	381.99	8.34	-62.96
C[NH+]1CCC2(CC1)CC(NC(=O)CC1=CC=CC(C(=O)[O-])=C1)C1=CC=CC=C1O2	REAL300004490218	0	55	0.0	-84.23	420.27	10.62	-73.61
C[NH+]1CCC2(CC1)CC(NC(=O)C1(C(=O)[O-])CC1)C1=CC=CC=C1O2	REAL300004490219	0	49	0.0	-70.22	368.13	8.50	-61.72
C[NH+]1CCC2(CC1)CC(NC(=O)C1(C(=O)[O-])CC1)C1=CC=CC=C1O2	REAL300004490220	0	49	0.0	-70.22	368.13	8.50	-61.72
C[NH+]1CCC2(CC1)CC(NC(=O)C1CCCC(C(=O)[O-])C1)C1=CC=CC=C1O2	REAL300004490221	0	58	0.0	-86.23	414.64	10.00	-76.23
C[NH+]1CCC2(CC1)CC(NC(=O)C1=CC=C(C(=O)[O-])N=C1)C1=CC=CC=C1O2	REAL300004490222	0	51	0.0	-79.55	391.24	8.15	-71.40
C[NH+]1CCC2(CC1)CC(NC(=O)C1=CC=C(C(=O)[O-])C=N1)C1=CC=CC=C1O2	REAL300004490223	0	51	0.0	-71.72	392.76	8.20	-63.52
C[NH+]1CCC2(CC1)CC(NC(=O)CC(C)(C)CC(=O)[O-])C1=CC=CC=C1O2	REAL300004490224	0	57	0.0	-77.93	404.61	9.36	-68.57
C[NH+]1CCC2(CC1)CC(NC(=O)C1=CC=C(C(=O)[O-])C=C1F)C1=CC=CC=C1O2	REAL300004490225	0	52	0.0	-79.15	400.09	10.02	-69.13
C[NH+]1CCC2(CC1)CC(NC(=O)C1=CN=C(C(=O)[O-])C=N1)C1=CC=CC=C1O2	REAL300004490226	0	50	0.0	-73.54	388.55	6.35	-67.19
C[NH+]1CCC2(CC1)CC(NC(=O)[C@H]1CC[C@H](C(=O)[O-])CC1)C1=CC=CC=C1O2	REAL300004490227	0	58	0.0	-78.64	421.70	10.19	-68.45
C[NH+]1CCC2(CC1)CC(NC(=O)C1CCC(C(=O)[O-])CC1)C1=CC=CC=C1O2	REAL300004490228	0	58	0.0	-78.66	421.76	10.20	-68.46
C[NH+]1CCC2(CC1)CC(NC(=O)CC1=CC=C(C(=O)[O-])C=C1)C1=CC=CC=C1O2	REAL300004490229	0	55	0.0	-88.19	420.29	10.63	-77.56
C[NH+]1CCC2(CC1)CC(NC(=O)CN1C=C(C(=O)[O-])N=N1)C1=CC=CC=C1O2	REAL300004490230	0	51	0.0	-90.45	397.44	6.61	-83.84
CC1=NC(C(=O)NC2CC3(CC[NH+](C)CC3)OC3=CC=CC=C32)=CC=C1C(=O)[O-]	REAL300004490231	0	54	0.0	-71.59	409.13	8.73	-62.86
C[NH+]1CCC2(CC1)CC(NC(=O)C1=CC=C(C(=O)[O-])C=C1)C1=CC=CC=C1O2	REAL300004490232	0	52	0.0	-79.30	395.44	9.95	-69.35
C[NH+]1CCC2(CC1)CC(NC(=O)[C@H]1CC[C@@H](C(=O)[O-])C1)C1=CC=CC=C1O2	REAL300004490233	0	55	0.0	-83.63	403.17	9.52	-74.11
C[NH+]1CCC2(CC1)CC(NC(=O)C1=CC=CC(CC(=O)[O-])=C1)C1=CC=CC=C1O2	REAL300004490234	0	55	0.0	-81.27	417.52	10.69	-70.58
C[NH+]1CCC2(CC1)CC(NC(=O)C1=C(CC(=O)[O-])OC=C1)C1=CC=CC=C1O2	REAL300004490235	0	52	0.0	-81.21	397.95	8.86	-72.35
CC1=COC(CC(=O)[O-])=C1C(=O)NC1CC2(CC[NH+](C)CC2)OC2=CC=CC=C21	REAL300004490236	0	55	0.0	-79.51	424.18	9.46	-70.05
C[NH+]1CCC2(CC1)CC(NC(=O)C1=CC(C(=O)[O-])=CC=N1)C1=CC=CC=C1O2	REAL300004490237	0	51	0.0	-78.74	393.16	8.24	-70.50
C[NH+]1CCC2(CC1)CC(NC(=O)C13CC(C(=O)[O-])(C1)C3)C1=CC=CC=C1O2	REAL300004490238	0	53	0.0	-78.02	398.93	9.50	-68.52
C[NH+]1CCC2(CC1)CC(NC(=O)C1(C(=O)[O-])CCC1)C1=CC=CC=C1O2	REAL300004490239	0	52	0.0	-64.69	382.10	8.95	-55.74
C[NH+]1CCC2(CC1)CC(NC(=O)C(C)(C)C(=O)[O-])C1=CC=CC=C1O2	REAL300004490240	0	51	0.0	-84.29	375.33	9.06	-75.23
C[NH+]1CCC2(CC1)CC(NC(=O)C13CCC(C(=O)[O-])(CC1)C3)C1=CC=CC=C1O2	REAL300004490241	0	59	0.0	-85.68	429.54	10.31	-75.37
C[NH+]1CCC2(CC1)CC(NC(=O)CC(C)(C)CC(=O)[O-])C1=CC=CC=C1O2	REAL300004490242	0	57	0.0	-77.93	404.61	9.36	-68.57
C[NH+]1CCC2(CC1)CC(NC(=O)CCCC(=O)[O-])C1=CC=CC=C1O2	REAL300004490243	0	51	0.0	-81.42	382.25	8.54	-72.88
CC(CC(=O)[O-])CC(=O)NC1CC2(CC[NH+](C)CC2)OC2=CC=CC=C21	REAL300004490244	0	54	0.0	-79.58	394.86	8.99	-70.59
C[NH+]1CCC2(CC1)CC(NC(=O)C1=NOC(C(=O)[O-])=C1)C1=CC=CC=C1O2	REAL300004490245	0	48	0.0	-70.17	376.43	7.51	-62.66
C[NH+]1CCC2(CC1)CC(NC(=O)C1(C(=O)[O-])CCCC1)C1=CC=CC=C1O2	REAL300004490246	0	55	0.0	-74.09	398.15	9.63	-64.46
CC1=C(C(=O)NC2CC3(CC[NH+](C)CC3)OC3=CC=CC=C32)C=C(C(=O)[O-])O1	REAL300004490247	0	52	0.0	-74.76	398.59	9.08	-65.68
CC1=C(C(=O)[O-])OC(C(=O)NC2CC3(CC[NH+](C)CC3)OC3=CC=CC=C32)=C1	REAL300004490248	0	52	0.0	-71.84	399.81	8.91	-62.93
C[NH+]1CCC2(CC1)CC(NC(=O)CN1C=C(C(=O)[O-])C=N1)C1=CC=CC=C1O2	REAL300004490249	0	52	0.0	-86.75	402.35	8.10	-78.65
C[NH+]1CCC2(CC1)CC(NC(=O)C1=CC=C(C=CC(=O)[O-])O1)C1=CC=CC=C1O2	REAL300004490250	0	53	0.0	-73.94	415.02	9.52	-64.42
C[NH+]1CCC2(CC1)CC(NC(=O)C1(C(=O)[O-])CC3(CCC3)C1)C1=CC=CC=C1O2	REAL300004490251	0	59	0.0	-71.44	426.52	10.66	-60.78
C[NH+]1CCC2(CC1)CC(NC(=O)CCSCC(=O)[O-])C1=CC=CC=C1O2	REAL300004490252	0	52	0.0	-76.68	405.28	9.13	-67.55
C[NH+]1CCC2(CC1)CC(NC(=O)C1=CC=C(C(=O)[O-])C=N1)C1=CC=CC=C1O2	REAL300004490253	0	51	0.0	-71.72	392.76	8.20	-63.52
C[NH+]1CCC2(CC1)CC(NC(=O)COCC(=O)[O-])C1=CC=CC=C1O2	REAL300004490254	0	49	0.0	-84.06	374.38	7.72	-76.34
CN1N=C(C(=O)[O-])C=C1C(=O)NC1CC2(CC[NH+](C)CC2)OC2=CC=CC=C21	REAL300004490255	0	52	0.0	-79.47	398.36	7.61	-71.86
C[C@@H]1C[C@H](C(=O)NC2CC3(CC[NH+](C)CC3)OC3=CC=CC=C32)O[C@H]1C(=O)[O-]	REAL300004490256	0	56	0.0	-83.47	417.81	9.36	-74.11
C[NH+]1CCC2(CC1)CC(NC(=O)C(C)(C)CCC(=O)[O-])C1=CC=CC=C1O2	REAL300004490257	0	57	0.0	-83.07	413.33	9.48	-73.59
C[NH+]1CCC2(CC1)CC(NC(=O)C1=CC=C(CC(=O)[O-])C=C1)C1=CC=CC=C1O2	REAL300004490258	0	55	0.0	-78.21	417.63	10.72	-67.49
C[NH+]1CCC2(CC1)CC(NC(=O)C=CC1=CC(C(=O)[O-])=CO1)C1=CC=CC=C1O2	REAL300004490259	0	53	0.0	-79.43	414.61	9.40	-70.03
C[NH+]1CCC2(CC1)CC(NC(=O)C=CC1=CC=C(C(=O)[O-])O1)C1=CC=CC=C1O2	REAL300004490260	0	53	0.0	-77.27	416.22	9.76	-67.51
C[NH+]1CCC2(CC1)CC(NC(=O)[C@H]1CC[C@@H](C(=O)[O-])C1)C1=CC=CC=C1O2	REAL300004490261	0	55	0.0	-83.63	403.17	9.52	-74.11
CC1=CC=C(C(=O)NC2CC3(CC[NH+](C)CC3)OC3=CC=CC=C32)C=C1C(=O)[O-]	REAL300004490262	0	55	0.0	-87.63	411.31	10.47	-77.16
C[NH+]1CCC2(CC1)CC(NC(=O)C1=CN=CC(C(=O)[O-])=C1)C1=CC=CC=C1O2	REAL300004490263	0	51	0.0	-80.68	390.78	8.14	-72.54
CC1=NC=C(C(=O)[O-])C=C1C(=O)NC1CC2(CC[NH+](C)CC2)OC2=CC=CC=C21	REAL300004490264	0	54	0.0	-69.36	407.09	8.81	-60.55
C[NH+]1CCC2(CC1)CC(NC(=O)CN1C=CC(C(=O)[O-])=N1)C1=CC=CC=C1O2	REAL300004490265	0	52	0.0	-94.45	401.61	8.11	-86.34
C[NH+]1CCC2(CC1)CC(NC(=O)[C@H]1CC[C@H]1C(=O)[O-])C1=CC=CC=C1O2	REAL300004490266	0	52	0.0	-65.82	383.07	8.74	-57.08
C[NH+]1CCC2(CC1)CC(NC(=O)[C@H]1CC[C@H]1C(=O)[O-])C1=CC=CC=C1O2	REAL300004490267	0	52	0.0	-65.82	383.07	8.74	-57.08
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C=CC[NH+]1CCC(NC(=O)C2=CC3=C(N2)C(C(=O)[O-])=CS3)CC1	REAL300004490895	0	42	0.0	-67.07	352.19	6.95	-60.12
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C=CC[NH+]1CCC(NC(=O)C2=CC3=C(N2)C(C(=O)[O-])=CO3)CC1	REAL300004490897	0	42	0.0	-68.88	344.40	6.08	-62.80
C=CC[NH+]1CCC(NC(=O)C2=CC=CC(C(=O)[O-])=C2C)CC1	REAL300004490898	0	44	0.0	-82.15	338.03	8.49	-73.66
C=CC[NH+]1CCC(NC(=O)C=CC2=CC=C(C(=O)[O-])N=C2)CC1	REAL300004490899	0	44	0.0	-79.90	358.17	7.34	-72.56
C=CC[NH+]1CCC(NC(=O)[C@@H]2[C@H]3CC[C@H](O3)[C@@H]2C(=O)[O-])CC1	REAL300004490900	0	46	0.0	-64.49	348.63	6.30	-58.19
C=CC[NH+]1CCC(NC(=O)C2=CC=CC3=C(C(=O)[O-])C=CC=C23)CC1	REAL300004490901	0	47	0.0	-82.70	363.88	10.01	-72.69
C=CC[NH+]1CCC(NC(=O)CC2=CC=C(C(=O)[O-])C=C2C)CC1	REAL300004490902	0	47	0.0	-86.69	369.25	9.07	-77.62
C=CC[NH+]1CCC(NC(=O)CC2=CC(C(=O)[O-])=CS2)CC1	REAL300004490903	0	41	0.0	-81.94	344.09	7.74	-74.20
C=CC[NH+]1CCC(NC(=O)CC2=CC=C(C(=O)[O-])C(F)=C2)CC1	REAL300004490904	0	44	0.0	-87.92	357.10	8.62	-79.30
C=CC[NH+]1CCC(NC(=O)C2=C3CCCCC3=C(C(=O)[O-])S2)CC1	REAL300004490905	0	48	0.0	-70.36	376.88	9.47	-60.89
C=CC[NH+]1CCC(NC(=O)C23CCC(C(=O)[O-])(CC2)CC3)CC1	REAL300004490906	0	51	0.0	-77.69	371.43	8.84	-68.85
C=C(C)C[NH+]1CCC(NC(=O)C2=CC=C(C(=O)[O-])C=C2)CC1	REAL300004490907	0	44	0.0	-74.67	347.46	8.53	-66.14
C=C(C)C[NH+]1CCC(NC(=O)C2=CC=CC(OCC(=O)[O-])=C2)CC1	REAL300004490908	0	48	0.0	-81.34	378.55	8.80	-72.54
C=C(C)C[NH+]1CCC(NC(=O)C2=CC=CC(C(=O)[O-])=C2)CC1	REAL300004490909	0	44	0.0	-84.59	345.04	8.42	-76.17
C=C(C)C[NH+]1CCC(NC(=O)C2=CC=C(C(=O)[O-])S2)CC1	REAL300004490910	0	41	0.0	-69.14	341.81	7.70	-61.44
C=C(C)C[NH+]1CCC(NC(=O)C2=CC=CC(C(=O)[O-])=N2)CC1	REAL300004490911	0	43	0.0	-63.98	345.70	6.83	-57.15
C=C(C)C[NH+]1CCC(NC(=O)C2=CC=CC=C2SC(C)C(=O)[O-])CC1	REAL300004490912	0	51	0.0	-81.19	400.07	10.30	-70.89
C=C(C)C[NH+]1CCC(NC(=O)C2=CC=C(OCC(=O)[O-])C(OCC)=C2)CC1	REAL300004490913	0	55	0.0	-80.72	429.54	9.49	-71.23
C=C(C)C[NH+]1CCC(NC(=O)CCC2=CC=C(C(=O)[O-])C=C2)CC1	REAL300004490914	0	50	0.0	-77.92	394.05	10.05	-67.87
C=C(C)C[NH+]1CCC(NC(=O)C2=CC=NC(C(=O)[O-])=C2)CC1	REAL300004490915	0	43	0.0	-88.66	337.53	6.42	-82.24
C=C(C)C[NH+]1CCC(NC(=O)C=CC2=CC=C(C(=O)[O-])C=C2)CC1	REAL300004490916	0	48	0.0	-77.75	382.50	9.75	-68.00
C=C(C)C[NH+]1CCC(NC(=O)CNS(=O)(=O)C2=CC=C(C(=O)[O-])C=C2)CC1	REAL300004490917	0	52	0.0	-77.51	426.23	4.91	-72.60
C=C(C)C[NH+]1CCC(NC(=O)C2=CC(C(=O)[O-])=CC([N+](=O)[O-])=C2)CC1	REAL300004490918	0	46	0.0	-77.21	369.61	8.85	-68.36
C=C(C)C[NH+]1CCC(NC(=O)C2=CC(C(=O)[O-])=CC([N+](=O)[O-])=C2)CC1	REAL300004490919	0	46	0.0	-77.21	369.61	8.85	-68.36
C=C(C)C[NH+]1CCC(NC(=O)C2=CC=C(N3N=CC(C(=O)[O-])=C3C)C=C2)CC1	REAL300004490920	0	54	0.0	-79.78	422.47	10.09	-69.69
C=C(C)C[NH+]1CCC(NC(=O)C2=CC(C(=O)[O-])=NN2C2=CC=CC=C2)CC1	REAL300004490921	0	51	0.0	-78.08	405.94	9.61	-68.47
C=C(C)C[NH+]1CCC(NC(=O)CCC2=CC=CC=C2C(=O)[O-])CC1	REAL300004490922	0	50	0.0	-70.77	384.92	9.75	-61.02
C=C(C)C[NH+]1CCC(NC(=O)C2=CC(C)=C(OCC(=O)[O-])C(C)=C2)CC1	REAL300004490923	0	54	0.0	-77.51	422.57	10.37	-67.14
C=C(C)C[NH+]1CCC(NC(=O)CC2=CC=CC(C(=O)[O-])=C2)CC1	REAL300004490924	0	47	0.0	-82.18	371.90	9.17	-73.01
C=C(C)C[NH+]1CCC(NC(=O)C2CCCC(C(=O)[O-])C2)CC1	REAL300004490925	0	50	0.0	-81.97	367.44	8.65	-73.32
C=C(C)C[NH+]1CCC(NC(=O)C2=CC=C(C(=O)[O-])N=C2)CC1	REAL300004490926	0	43	0.0	-75.75	343.73	6.78	-68.97
C=C(C)C[NH+]1CCC(NC(=O)C2=CC=C(C(=O)[O-])C=N2)CC1	REAL300004490927	0	43	0.0	-66.41	344.88	6.80	-59.61
C=C(C)C[NH+]1CCC(NC(=O)C2=CC=C(C(=O)[O-])C=C2F)CC1	REAL300004490928	0	44	0.0	-75.74	352.40	8.65	-67.09
C=C(C)C[NH+]1CCC(NC(=O)C2=CN=C(C(=O)[O-])C=N2)CC1	REAL300004490929	0	42	0.0	-68.83	340.57	4.97	-63.86
C=C(C)C[NH+]1CCC(NC(=O)[C@H]2CC[C@H](C(=O)[O-])CC2)CC1	REAL300004490930	0	50	0.0	-73.65	373.35	8.75	-64.90
C=C(C)C[NH+]1CCC(NC(=O)C2CCC(C(=O)[O-])CC2)CC1	REAL300004490931	0	50	0.0	-73.60	373.59	8.76	-64.84
C=C(C)C[NH+]1CCC(NC(=O)CC2=CC=C(C(=O)[O-])C=C2)CC1	REAL300004490932	0	47	0.0	-84.67	372.14	9.19	-75.48
C=C(C)C[NH+]1CCC(NC(=O)CN2C=C(C(=O)[O-])N=N2)CC1	REAL300004490933	0	43	0.0	-84.39	349.29	5.18	-79.21
C=C(C)C[NH+]1CCC(NC(=O)C2=CC=C(C(=O)[O-])C(C)=N2)CC1	REAL300004490934	0	46	0.0	-66.45	360.88	7.30	-59.15
C=C(C)C[NH+]1CCC(NC(=O)C2=CC(Br)=CC(C(=O)[O-])=C2)CC1	REAL300004490935	0	44	0.0	-79.05	362.73	8.80	-70.25
C=C(C)C[NH+]1CCC(NC(=O)C2=CC=C(C(=O)[O-])C=C2)CC1	REAL300004490936	0	44	0.0	-74.67	347.46	8.53	-66.14
C=C(C)C[NH+]1CCC(NC(=O)C2=CC=CC(CC(=O)[O-])=C2)CC1	REAL300004490937	0	47	0.0	-78.04	369.65	9.28	-68.76
C=C(C)C[NH+]1CCC(NC(=O)C2=CC=CC=C2C2=CC=CC=C2C(=O)[O-])CC1	REAL300004490938	0	54	0.0	-71.39	413.27	11.88	-59.51
C=C(C)C[NH+]1CCC(NC(=O)C2=C(CC(=O)[O-])OC=C2)CC1	REAL300004490939	0	44	0.0	-76.33	349.67	7.43	-68.90
C=C(C)C[NH+]1CCC(NC(=O)C2=C(CC(=O)[O-])OC=C2C)CC1	REAL300004490940	0	47	0.0	-75.23	376.77	8.06	-67.17
C=C(C)C[NH+]1CCC(NC(=O)C2=CC(C(=O)[O-])=CC=N2)CC1	REAL300004490941	0	43	0.0	-73.03	345.07	6.80	-66.23
C=C(C)C[NH+]1CCC(NC(=O)CC2CCC(C(=O)[O-])CC2)CC1	REAL300004490942	0	53	0.0	-79.15	392.02	9.44	-69.71
C=C(C)C[NH+]1CCC(NC(=O)C23CCC(C(=O)[O-])(CC2)C3)CC1	REAL300004490943	0	51	0.0	-82.54	381.45	8.91	-73.63
C=C(C)C[NH+]1CCC(NC(=O)C23CCC(C(=O)[O-])(CC2)CC3)CC1	REAL300004490944	0	54	0.0	-77.29	391.06	9.44	-67.85
C=C(C)C[NH+]1CCC(NC(=O)C2=CC=NC3=C(C(=O)[O-])C=NN32)CC1	REAL300004490945	0	46	0.0	-77.78	369.08	7.82	-69.96
C=C(C)C[NH+]1CCC(NC(=O)C2=C(CC(=O)[O-])C3=CC=CC=C3N2)CC1	REAL300004490946	0	51	0.0	-81.81	399.37	9.22	-72.59
C=C(C)C[NH+]1CCC(NC(=O)CC2CCCC3=CC=C(C(=O)[O-])C=C32)CC1	REAL300004490947	0	57	0.0	-74.17	426.38	11.41	-62.76
C=C(C)C[NH+]1CCC(NC(=O)C2=C(C)OC(C(=O)[O-])=C2)CC1	REAL300004490948	0	44	0.0	-68.88	350.99	7.72	-61.16
C=C(C)C[NH+]1CCC(NC(=O)C2=CC(C)=C(C(=O)[O-])O2)CC1	REAL300004490949	0	44	0.0	-65.11	351.83	7.50	-57.61
C=C(C)C[NH+]1CCC(NC(=O)CN2C=C(C(=O)[O-])C=N2)CC1	REAL300004490950	0	44	0.0	-80.82	354.22	6.67	-74.15
C=C(C)C[NH+]1CCC(NC(=O)C2=CC=C(C=CC(=O)[O-])O2)CC1	REAL300004490951	0	45	0.0	-68.20	367.03	8.11	-60.09
C=C(C)C[NH+]1CCC(NC(=O)C2(C(=O)[O-])CC3(CCC3)C2)CC1	REAL300004490952	0	51	0.0	-59.67	383.14	9.25	-50.42
C=C(C)C[NH+]1CCC(NC(=O)C2=CC=C(OCC(=O)[O-])C=C2)CC1	REAL300004490953	0	48	0.0	-73.97	378.48	8.82	-65.15
C=C(C)C[NH+]1CCC(NC(=O)C2CC(C(=O)[O-])=NN2C2=CC=CC=C2)CC1	REAL300004490954	0	53	0.0	-83.02	415.99	9.13	-73.89
C=C(C)C[NH+]1CCC(NC(=O)CCSCC(=O)[O-])CC1	REAL300004490955	0	44	0.0	-72.01	357.32	7.70	-64.31
C=C(C)C[NH+]1CCC(NC(=O)C2=CC=C(C(=O)[O-])C=N2)CC1	REAL300004490956	0	43	0.0	-66.41	344.88	6.80	-59.61
C=C(C)C[NH+]1CCC(NC(=O)C2=CC(C(=O)[O-])=NN2C)CC1	REAL300004490957	0	44	0.0	-74.34	350.22	6.24	-68.10
C=C(C)C[NH+]1CCC(NC(=O)[C@H]2C[C@@H](C)[C@H](C(=O)[O-])O2)CC1	REAL300004490958	0	48	0.0	-78.39	367.62	7.97	-70.42
C=C(C)C[NH+]1CCC(NC(=O)C2=CC=C(CC(=O)[O-])C=C2)CC1	REAL300004490959	0	47	0.0	-71.65	369.65	9.30	-62.35
C=C(C)C[NH+]1CCC(NC(=O)C2=CC=C(C=CC(=O)[O-])C=C2)CC1	REAL300004490960	0	48	0.0	-75.85	379.55	9.81	-66.04
C=C(C)C[NH+]1CCC(NC(=O)C=CC2=CC(C(=O)[O-])=CO2)CC1	REAL300004490961	0	45	0.0	-75.39	366.55	7.97	-67.42
C=C(C)C[NH+]1CCC(NC(=O)C2=CC=CC=C2CCC(=O)[O-])CC1	REAL300004490962	0	50	0.0	-78.43	382.53	10.07	-68.36
C=C(C)C[NH+]1CCC(NC(=O)COCC2=C(C(=O)[O-])N=CO2)CC1	REAL300004490963	0	47	0.0	-83.43	378.46	4.22	-79.21
C=C(C)C[NH+]1CCC(NC(=O)C=CC2=CC=C(C(=O)[O-])O2)CC1	REAL300004490964	0	45	0.0	-71.99	368.11	8.33	-63.66
C=C(C)C[NH+]1CCC(NC(=O)C2=CC=C(C)C(C(=O)[O-])=C2)CC1	REAL300004490965	0	47	0.0	-83.87	363.20	9.06	-74.81
C=C(C)C[NH+]1CCC(NC(=O)C2=CN=CC(C(=O)[O-])=C2)CC1	REAL300004490966	0	43	0.0	-77.04	342.37	6.72	-70.32
C=C(C)C[NH+]1CCC(NC(=O)C2=CC(C(=O)[O-])=CN=C2C)CC1	REAL300004490967	0	46	0.0	-63.53	358.93	7.39	-56.14
C=C(C)C[NH+]1CCC(NC(=O)CN2C=CC(C(=O)[O-])=N2)CC1	REAL300004490968	0	44	0.0	-92.40	353.55	6.68	-85.72
C=C(C)C[NH+]1CCC(NC(=O)CCCN2C=CC(C(=O)[O-])=N2)CC1	REAL300004490969	0	50	0.0	-89.84	397.67	8.10	-81.74
C=C(C)C[NH+]1CCC(NC(=O)[C@H]2CC[C@@H](CCC(=O)[O-])O2)CC1	REAL300004490970	0	51	0.0	-81.21	391.41	8.50	-72.71
C=C(C)C[NH+]1CCC(NC(=O)CC[C@@H]2C[C@H](C(=O)[O-])CO2)CC1	REAL300004490971	0	51	0.0	-74.34	390.27	7.31	-67.03
C=C(C)C[NH+]1CCC(NC(=O)C2=C(C)C=C(C(=O)[O-])O2)CC1	REAL300004490972	0	44	0.0	-65.16	351.76	7.61	-57.55
C=C(C)C[NH+]1CCC(NC(=O)[C@@H]2C3C=CC(CC3)[C@@H]2C(=O)[O-])CC1	REAL300004490973	0	52	0.0	-60.49	379.11	9.65	-50.84
C=C(C)C[NH+]1CCC(NC(=O)[C@H]2CCCC[C@H]2C(=O)[O-])CC1	REAL300004490974	0	50	0.0	-76.18	363.22	9.04	-67.14
C=C(C)C[NH+]1CCC(NC(=O)CN2CCCC(C(=O)[O-])C2)CC1	REAL300004490975	1	52	0.0	-72.68	384.22	6.47	-66.21
C=C(C)C[NH+]1CCC(NC(=O)C2(C(=O)[O-])CC2C2=CC=CC=C2)CC1	REAL300004490976	0	51	0.0	-57.31	387.43	10.57	-46.74
C=C(C)C[NH+]1CCC(NC(=O)C2=C(CC(=O)[O-])C3=CC=CC=C3N2)CC1	REAL300004490977	0	51	0.0	-81.81	399.37	9.22	-72.59
C=C(C)C[NH+]1CCC(NC(=O)CN2C=C(C(=O)[O-])C3=CC=CC=C32)CC1	REAL300004490978	0	51	0.0	-90.63	405.49	10.65	-79.98
C=C(C)C[NH+]1CCC(NC(=O)C2CC3(CC3C(=O)[O-])C2)CC1	REAL300004490979	0	48	0.0	-73.29	368.58	8.86	-64.43
C=C(C)C[NH+]1CCC(NC(=O)[C@H]2C[C@]2(C(=O)[O-])C(C)C)CC1	REAL300004490980	0	50	0.0	-72.53	378.52	9.52	-63.01
C=C(C)C[NH+]1CCC(NC(=O)C2=CC(C(=O)[O-])=CC=C2C)CC1	REAL300004490981	0	47	0.0	-65.74	357.17	8.87	-56.87
C=C(C)C[NH+]1CCC(NC(=O)C2=C(C(=O)[O-])SC=C2)CC1	REAL300004490982	0	41	0.0	-80.34	334.92	8.47	-71.87
C=C(C)C[NH+]1CCC(NC(=O)C2=CN=CC(C(=O)[O-])=C2C)CC1	REAL300004490983	0	46	0.0	-75.10	353.12	7.30	-67.80
C=C(C)C[NH+]1CCC(NC(=O)C2=CC=C(C(=O)[O-])C=C2C)CC1	REAL300004490984	0	47	0.0	-76.90	357.16	8.86	-68.04
C=C(C)C[NH+]1CCC(NC(=O)C2=CC=C(C(=O)[O-])C=C2Cl)CC1	REAL300004490985	0	44	0.0	-74.29	360.33	9.07	-65.22
C=C(C)C[NH+]1CCC(NC(=O)C2CC3(CC(C(=O)[O-])C3)C2)CC1	REAL300004490986	0	51	0.0	-76.48	388.80	9.42	-67.06
C=C(C)C[NH+]1CCC(NC(=O)C2=CC(OC)=CC(C(=O)[O-])=N2)CC1	REAL300004490987	0	47	0.0	-62.15	375.33	6.11	-56.04
C=C(C)C[NH+]1CCC(NC(=O)C2=CC=C(C(=O)[O-])N2C)CC1	REAL300004490988	0	45	0.0	-75.73	350.40	7.78	-67.95
C=C(C)C[NH+]1CCC(NC(=O)C2=CC=C(CCC(=O)[O-])C=C2)CC1	REAL300004490989	0	50	0.0	-73.37	391.05	10.10	-63.27
C=C(C)C[NH+]1CCC(NC(=O)C2=C(C(=O)[O-])C(C)=NN2)CC1	REAL300004490990	0	44	0.0	-77.06	343.01	6.34	-70.72
C=C(C)C[NH+]1CCC(NC(=O)C2CC3(C2)C(C(=O)[O-])C3(F)F)CC1	REAL300004490991	0	48	0.0	-73.96	381.55	9.02	-64.94
C=C(C)C[NH+]1CCC(NC(=O)C2=CSC(C(=O)[O-])=N2)CC1	REAL300004490992	0	40	0.0	-61.53	336.88	5.65	-55.88
C=C(C)C[NH+]1CCC(NC(=O)C2=C(C)SC(C(=O)[O-])=C2)CC1	REAL300004490993	0	44	0.0	-65.91	357.64	8.37	-57.54
C=C(C)C[NH+]1CCC(NC(=O)C2=CC3=C(SC(C(=O)[O-])=C3)S2)CC1	REAL300004490994	0	44	0.0	-76.34	377.29	9.10	-67.24
C=C(C)C[NH+]1CCC(NC(=O)C2=CC(OC)=CC(C(=O)[O-])=C2Cl)CC1	REAL300004490995	0	48	0.0	-77.67	385.19	8.21	-69.46
C=C(C)C[NH+]1CCC(NC(=O)C2=C(F)C=CC(C(=O)[O-])=C2C)CC1	REAL300004490996	0	47	0.0	-70.12	369.54	8.58	-61.54
C=C(C)C[NH+]1CCC(NC(=O)C2=CC3=C(C(=O)[O-])C=CC=C3S2)CC1	REAL300004490997	0	47	0.0	-83.03	382.65	9.80	-73.23
C=C(C)C[NH+]1CCC(NC(=O)CCC2=CC=CN=C2C(=O)[O-])CC1	REAL300004490998	0	49	0.0	-76.04	381.05	7.97	-68.07
C=C(C)C[NH+]1CCC(NC(=O)C23CC(C(=O)[O-])(C2)CO3)CC1	REAL300004490999	0	46	0.0	-68.74	357.64	6.14	-62.60
C=C(C)C[NH+]1CCC(NC(=O)/C=C/C2=CC=C(C(=O)[O-])C=C2)CC1	REAL300004491000	0	48	0.0	-78.95	382.00	9.71	-69.24
C=C(C)C[NH+]1CCC(NC(=O)C2(C(=O)[O-])CC3(CCC3)C2)CC1	REAL300004491001	0	51	0.0	-59.67	383.14	9.25	-50.42
C=C(C)C[NH+]1CCC(NC(=O)C2=C(C(=O)[O-])C=NN2C)CC1	REAL300004491002	0	44	0.0	-74.89	347.50	5.60	-69.29
C=C(C)C[NH+]1CCC(NC(=O)C2=CC3=C(N2)C(C(=O)[O-])=CS3)CC1	REAL300004491003	0	45	0.0	-67.10	373.02	7.58	-59.52
C=C(C)C[NH+]1CCC(NC(=O)C2=CC3=C(C=C(C(=O)[O-])S3)N2)CC1	REAL300004491004	0	45	0.0	-77.08	373.21	7.72	-69.36
C=C(C)C[NH+]1CCC(NC(=O)C2=CC3=C(N2)C(C(=O)[O-])=CO3)CC1	REAL300004491005	0	45	0.0	-68.73	364.03	6.69	-62.04
C=C(C)C[NH+]1CCC(NC(=O)C2=CC=CC(C(=O)[O-])=C2C)CC1	REAL300004491006	0	47	0.0	-81.67	357.63	9.09	-72.58
C=C(C)C[NH+]1CCC(NC(=O)C=CC2=CC=C(C(=O)[O-])N=C2)CC1	REAL300004491007	0	47	0.0	-79.38	378.27	7.98	-71.40
C=C(C)C[NH+]1CCC(NC(=O)C2=CC(C(=O)[O-])=CS2)CC1	REAL300004491008	0	41	0.0	-79.70	340.70	7.54	-72.16
C=C(C)C[NH+]1CCC(NC(=O)[C@@H]2[C@H]3CC[C@H](O3)[C@@H]2C(=O)[O-])CC1	REAL300004491009	0	49	0.0	-66.93	367.91	6.76	-60.17
C=C(C)C[NH+]1CCC(NC(=O)C2=CC=CC3=C(C(=O)[O-])C=CC=C23)CC1	REAL300004491010	0	50	0.0	-82.34	383.51	10.61	-71.73
C=C(C)C[NH+]1CCC(NC(=O)[C@@]2(C(C)C)C[C@H]2C(=O)[O-])CC1	REAL300004491011	0	50	0.0	-62.72	377.18	8.54	-54.18
C=C(C)C[NH+]1CCC(NC(=O)CC2=CC=C(C(=O)[O-])C=C2C)CC1	REAL300004491012	0	50	0.0	-84.35	388.59	9.65	-74.70
C=C(C)C[NH+]1CCC(NC(=O)CC2=CC(C(=O)[O-])=CS2)CC1	REAL300004491013	0	44	0.0	-80.83	363.69	8.33	-72.50
C=C(C)C[NH+]1CCC(NC(=O)CC2=CC=C(C(=O)[O-])C(F)=C2)CC1	REAL300004491014	0	47	0.0	-87.50	376.70	9.22	-78.28
C=C(C)C[NH+]1CCC(NC(=O)C2=C3CCCCC3=C(C(=O)[O-])S2)CC1	REAL300004491015	0	51	0.0	-70.00	396.22	10.05	-59.95
C=C(C)C[NH+]1CCC(NC(=O)C23CCC(C(=O)[O-])(CC2)CC3)CC1	REAL300004491016	0	54	0.0	-77.29	391.06	9.44	-67.85
COCC[N@@H+]1CCC(NC(=O)C2=CC=CC(OCC(=O)[O-])=C2)C1	REAL300004491017	0	45	0.0	-83.76	358.85	6.40	-77.36
COCC[N@H+]1CCC(NC(=O)C2=CC=CC(OCC(=O)[O-])=C2)C1	REAL300004491017	1	45	0.0	-82.08	360.60	6.04	-76.04
COCC[N@@H+]1CCC(NC(=O)C2=CC=CC=C2SC(C)C(=O)[O-])C1	REAL300004491018	0	48	0.0	-79.86	383.03	7.95	-71.91
COCC[N@H+]1CCC(NC(=O)C2=CC=CC=C2SC(C)C(=O)[O-])C1	REAL300004491018	1	48	0.0	-80.22	384.50	7.71	-72.51
CCOC1=CC(C(=O)NC2CC[N@H+](CCOC)C2)=CC=C1OCC(=O)[O-]	REAL300004491019	0	52	0.0	-80.97	411.59	6.73	-74.24
CCOC1=CC(C(=O)NC2CC[N@@H+](CCOC)C2)=CC=C1OCC(=O)[O-]	REAL300004491019	1	52	0.0	-82.00	409.73	7.07	-74.93
COCC[N@@H+]1CCC(NC(=O)CCC2=CC=C(C(=O)[O-])C=C2)C1	REAL300004491020	0	47	0.0	-79.85	373.81	7.61	-72.24
COCC[N@H+]1CCC(NC(=O)CCC2=CC=C(C(=O)[O-])C=C2)C1	REAL300004491020	1	47	0.0	-79.49	375.64	7.35	-72.14
COCC[N@@H+]1CCC(NC(=O)C=CC2=CC=C(C(=O)[O-])C=C2)C1	REAL300004491021	0	45	0.0	-80.21	362.29	7.31	-72.90
COCC[N@H+]1CCC(NC(=O)C=CC2=CC=C(C(=O)[O-])C=C2)C1	REAL300004491021	1	45	0.0	-79.16	363.89	6.95	-72.21
COCC[N@@H+]1CCC(NC(=O)CNS(=O)(=O)C2=CC=C(C(=O)[O-])C=C2)C1	REAL300004491022	0	49	0.0	-78.32	406.97	2.47	-75.85
COCC[N@H+]1CCC(NC(=O)CNS(=O)(=O)C2=CC=C(C(=O)[O-])C=C2)C1	REAL300004491022	1	49	0.0	-77.97	408.34	2.24	-75.73
COCC[N@@H+]1CCC(NC(=O)C2=CC(C(=O)[O-])=CC([N+](=O)[O-])=C2)C1	REAL300004491023	0	43	0.0	-61.67	355.94	6.79	-54.88
COCC[N@H+]1CCC(NC(=O)C2=CC(C(=O)[O-])=CC([N+](=O)[O-])=C2)C1	REAL300004491023	1	43	0.0	-61.83	357.68	6.44	-55.39
COCC[N@@H+]1CCC(NC(=O)C2=CC(C(=O)[O-])=CC([N+](=O)[O-])=C2)C1	REAL300004491024	0	43	0.0	-61.67	355.94	6.79	-54.88
COCC[N@H+]1CCC(NC(=O)C2=CC(C(=O)[O-])=CC([N+](=O)[O-])=C2)C1	REAL300004491024	1	43	0.0	-61.83	357.68	6.44	-55.39
COCC[N@@H+]1CCC(NC(=O)C2=CC=C(N3N=CC(C(=O)[O-])=C3C)C=C2)C1	REAL300004491025	0	51	0.0	-82.11	402.96	7.69	-74.42
COCC[N@H+]1CCC(NC(=O)C2=CC=C(N3N=CC(C(=O)[O-])=C3C)C=C2)C1	REAL300004491025	1	51	0.0	-82.72	404.60	7.45	-75.27
COCC[N@@H+]1CCC(NC(=O)C2=CC(C(=O)[O-])=NN2C2=CC=CC=C2)C1	REAL300004491026	0	48	0.0	-89.89	381.91	7.56	-82.33
COCC[N@H+]1CCC(NC(=O)C2=CC(C(=O)[O-])=NN2C2=CC=CC=C2)C1	REAL300004491026	1	48	0.0	-76.82	387.85	6.88	-69.94
COCC[N@@H+]1CCC(NC(=O)CCC2=CC=CC=C2C(=O)[O-])C1	REAL300004491027	0	47	0.0	-70.20	365.11	7.35	-62.85
COCC[N@H+]1CCC(NC(=O)CCC2=CC=CC=C2C(=O)[O-])C1	REAL300004491027	1	47	0.0	-69.08	366.76	7.00	-62.08
COCC[N@@H+]1CCC(NC(=O)C2=CC(C)=C(OCC(=O)[O-])C(C)=C2)C1	REAL300004491028	0	51	0.0	-78.44	400.74	7.87	-70.57
COCC[N@H+]1CCC(NC(=O)C2=CC(C)=C(OCC(=O)[O-])C(C)=C2)C1	REAL300004491028	1	51	0.0	-77.92	404.60	7.59	-70.33
COCC[N@@H+]1CCC(NC(=O)CC2=CC=CC(C(=O)[O-])=C2)C1	REAL300004491029	0	44	0.0	-84.14	352.42	6.80	-77.34
COCC[N@H+]1CCC(NC(=O)CC2=CC=CC(C(=O)[O-])=C2)C1	REAL300004491029	1	44	0.0	-83.93	354.97	6.53	-77.40
COCC[N@@H+]1CCC(NC(=O)C2=CC=C(C(=O)[O-])C=C2F)C1	REAL300004491030	0	41	0.0	-77.48	332.17	6.18	-71.30
COCC[N@H+]1CCC(NC(=O)C2=CC=C(C(=O)[O-])C=C2F)C1	REAL300004491030	1	41	0.0	-76.63	334.17	5.93	-70.70
COCC[N@@H+]1CCC(NC(=O)CC2=CC=C(C(=O)[O-])C=C2)C1	REAL300004491031	0	44	0.0	-87.50	351.86	6.75	-80.75
COCC[N@H+]1CCC(NC(=O)CC2=CC=C(C(=O)[O-])C=C2)C1	REAL300004491031	1	44	0.0	-85.94	353.99	6.46	-79.48
COCC[N@@H+]1CCC(NC(=O)C2=CC=C(C(=O)[O-])C(C)=N2)C1	REAL300004491032	0	43	0.0	-65.76	341.89	4.88	-60.88
COCC[N@H+]1CCC(NC(=O)C2=CC=C(C(=O)[O-])C(C)=N2)C1	REAL300004491032	1	43	0.0	-65.78	343.34	4.64	-61.14
COCC[N@@H+]1CCC(NC(=O)C2=CC(Br)=CC(C(=O)[O-])=C2)C1	REAL300004491033	0	41	0.0	-79.41	349.06	6.72	-72.69
COCC[N@H+]1CCC(NC(=O)C2=CC(Br)=CC(C(=O)[O-])=C2)C1	REAL300004491033	1	41	0.0	-77.88	350.80	6.37	-71.51
COCC[N@@H+]1CCC(NC(=O)C2=CC=CC(CC(=O)[O-])=C2)C1	REAL300004491034	0	44	0.0	-79.93	349.96	6.88	-73.05
COCC[N@H+]1CCC(NC(=O)C2=CC=CC(CC(=O)[O-])=C2)C1	REAL300004491034	1	44	0.0	-78.14	351.71	6.53	-71.61
COCC[N@@H+]1CCC(NC(=O)C2=CC=CC=C2C2=CC=CC=C2C(=O)[O-])C1	REAL300004491035	0	51	0.0	-72.66	393.69	9.50	-63.16
COCC[N@H+]1CCC(NC(=O)C2=CC=CC=C2C2=CC=CC=C2C(=O)[O-])C1	REAL300004491035	1	51	0.0	-69.88	395.47	9.16	-60.72
COCC[N@@H+]1CCC(NC(=O)C2=C(CC(=O)[O-])OC=C2C)C1	REAL300004491036	0	44	0.0	-74.81	356.95	5.65	-69.16
COCC[N@H+]1CCC(NC(=O)C2=C(CC(=O)[O-])OC=C2C)C1	REAL300004491036	1	44	0.0	-56.20	360.00	5.38	-50.82
COCC[N@@H+]1CCC(NC(=O)CC2CCC(C(=O)[O-])CC2)C1	REAL300004491037	0	50	0.0	-70.27	364.68	6.77	-63.50
COCC[N@H+]1CCC(NC(=O)CC2CCC(C(=O)[O-])CC2)C1	REAL300004491037	1	50	0.0	-79.94	374.13	6.71	-73.23
COCC[N@@H+]1CCC(NC(=O)C23CCC(C(=O)[O-])(CC2)C3)C1	REAL300004491038	0	48	0.0	-71.80	361.78	6.46	-65.34
COCC[N@H+]1CCC(NC(=O)C23CCC(C(=O)[O-])(CC2)C3)C1	REAL300004491038	1	48	0.0	-84.97	363.70	6.23	-78.74
COCC[N@@H+]1CCC(NC(=O)C23CCC(C(=O)[O-])(CC2)CC3)C1	REAL300004491039	0	51	0.0	-78.63	370.73	6.96	-71.67
COCC[N@H+]1CCC(NC(=O)C23CCC(C(=O)[O-])(CC2)CC3)C1	REAL300004491039	1	51	0.0	-78.07	373.20	6.76	-71.31
COCC[N@@H+]1CCC(NC(=O)C2=CC=NC3=C(C(=O)[O-])C=NN32)C1	REAL300004491040	0	43	0.0	-74.65	349.63	5.44	-69.21
COCC[N@H+]1CCC(NC(=O)C2=CC=NC3=C(C(=O)[O-])C=NN32)C1	REAL300004491040	1	43	0.0	-76.19	351.51	5.18	-71.01
COCC[N@@H+]1CCC(NC(=O)C2=C(CC(=O)[O-])C3=CC=CC=C3N2)C1	REAL300004491041	0	48	0.0	-83.39	379.92	6.82	-76.57
COCC[N@H+]1CCC(NC(=O)C2=C(CC(=O)[O-])C3=CC=CC=C3N2)C1	REAL300004491041	1	48	0.0	-82.38	382.18	6.55	-75.83
COCC[N@@H+]1CCC(NC(=O)CC2CCCC3=CC=C(C(=O)[O-])C=C32)C1	REAL300004491042	0	54	0.0	-73.31	406.68	9.02	-64.29
COCC[N@H+]1CCC(NC(=O)CC2CCCC3=CC=C(C(=O)[O-])C=C32)C1	REAL300004491042	1	54	0.0	-73.26	408.60	8.74	-64.52
COCC[N@@H+]1CCC(NC(=O)C2=CC=C(C=CC(=O)[O-])O2)C1	REAL300004491043	0	42	0.0	-66.02	347.23	5.70	-60.32
COCC[N@H+]1CCC(NC(=O)C2=CC=C(C=CC(=O)[O-])O2)C1	REAL300004491043	1	42	0.0	-66.43	349.07	5.35	-61.08
COCC[N@@H+]1CCC(NC(=O)C2(C(=O)[O-])CC3(CCC3)C2)C1	REAL300004491044	0	48	0.0	-51.61	358.59	6.82	-44.79
COCC[N@H+]1CCC(NC(=O)C2(C(=O)[O-])CC3(CCC3)C2)C1	REAL300004491044	1	48	0.0	-52.06	360.24	6.48	-45.58
COCC[N@@H+]1CCC(NC(=O)C2=CC=C(OCC(=O)[O-])C=C2)C1	REAL300004491045	0	45	0.0	-75.81	358.97	6.42	-69.39
COCC[N@H+]1CCC(NC(=O)C2=CC=C(OCC(=O)[O-])C=C2)C1	REAL300004491045	1	45	0.0	-75.29	360.53	6.06	-69.23
COCC[N@@H+]1CCC(NC(=O)C2CC(C(=O)[O-])=NN2C2=CC=CC=C2)C1	REAL300004491046	0	50	0.0	-84.14	396.08	6.70	-77.44
COCC[N@H+]1CCC(NC(=O)C2CC(C(=O)[O-])=NN2C2=CC=CC=C2)C1	REAL300004491046	1	50	0.0	-83.11	397.77	6.40	-76.71
COCC[N@@H+]1CCC(NC(=O)[C@H]2C[C@@H](C)[C@H](C(=O)[O-])O2)C1	REAL300004491047	0	45	0.0	-80.23	350.30	5.63	-74.60
COCC[N@H+]1CCC(NC(=O)[C@H]2C[C@@H](C)[C@H](C(=O)[O-])O2)C1	REAL300004491047	1	45	0.0	-80.61	351.65	5.27	-75.34
COCC[N@@H+]1CCC(NC(=O)C2=CC=C(CC(=O)[O-])C=C2)C1	REAL300004491048	0	44	0.0	-72.36	350.14	6.91	-65.45
COCC[N@H+]1CCC(NC(=O)C2=CC=C(CC(=O)[O-])C=C2)C1	REAL300004491048	1	44	0.0	-72.15	351.52	6.54	-65.61
COCC[N@@H+]1CCC(NC(=O)C2=CC=C(C=CC(=O)[O-])C=C2)C1	REAL300004491049	0	45	0.0	-77.54	360.05	7.43	-70.11
COCC[N@H+]1CCC(NC(=O)C2=CC=C(C=CC(=O)[O-])C=C2)C1	REAL300004491049	1	45	0.0	-77.12	361.60	7.05	-70.07
COCC[N@@H+]1CCC(NC(=O)C=CC2=CC(C(=O)[O-])=CO2)C1	REAL300004491050	0	42	0.0	-76.49	347.37	5.61	-70.88
COCC[N@H+]1CCC(NC(=O)C=CC2=CC(C(=O)[O-])=CO2)C1	REAL300004491050	1	42	0.0	-76.37	349.36	5.30	-71.07
COCC[N@@H+]1CCC(NC(=O)C2=CC=CC=C2CCC(=O)[O-])C1	REAL300004491051	0	47	0.0	-81.93	362.64	7.66	-74.27
COCC[N@H+]1CCC(NC(=O)C2=CC=CC=C2CCC(=O)[O-])C1	REAL300004491051	1	47	0.0	-79.11	364.63	7.41	-71.70
COCC[N@@H+]1CCC(NC(=O)COCC2=C(C(=O)[O-])N=CO2)C1	REAL300004491052	0	44	0.0	-84.76	360.53	1.86	-82.90
COCC[N@H+]1CCC(NC(=O)COCC2=C(C(=O)[O-])N=CO2)C1	REAL300004491052	1	44	0.0	-83.01	362.29	1.50	-81.51
COCC[N@@H+]1CCC(NC(=O)C=CC2=CC=C(C(=O)[O-])O2)C1	REAL300004491053	0	42	0.0	-71.32	348.57	5.95	-65.37
COCC[N@H+]1CCC(NC(=O)C=CC2=CC=C(C(=O)[O-])O2)C1	REAL300004491053	1	42	0.0	-70.80	350.01	5.58	-65.22
COCC[N@@H+]1CCC(NC(=O)C2=CC=C(C)C(C(=O)[O-])=C2)C1	REAL300004491054	0	44	0.0	-88.13	347.70	6.74	-81.39
COCC[N@H+]1CCC(NC(=O)C2=CC=C(C)C(C(=O)[O-])=C2)C1	REAL300004491054	1	44	0.0	-84.46	345.37	6.30	-78.16
COCC[N@@H+]1CCC(NC(=O)C2=CC(C(=O)[O-])=CN=C2C)C1	REAL300004491055	0	43	0.0	-62.16	339.64	4.97	-57.19
COCC[N@H+]1CCC(NC(=O)C2=CC(C(=O)[O-])=CN=C2C)C1	REAL300004491055	1	43	0.0	-62.40	341.11	4.72	-57.68
COCC[N@@H+]1CCC(NC(=O)CCCN2C=CC(C(=O)[O-])=N2)C1	REAL300004491056	0	47	0.0	-94.63	377.44	5.66	-88.97
COCC[N@H+]1CCC(NC(=O)CCCN2C=CC(C(=O)[O-])=N2)C1	REAL300004491056	1	47	0.0	-94.67	379.28	5.41	-89.26
COCC[N@@H+]1CCC(NC(=O)[C@H]2CC[C@@H](CCC(=O)[O-])O2)C1	REAL300004491057	0	48	0.0	-83.06	371.53	6.08	-76.98
COCC[N@H+]1CCC(NC(=O)[C@H]2CC[C@@H](CCC(=O)[O-])O2)C1	REAL300004491057	1	48	0.0	-83.58	373.18	5.79	-77.79
COCC[N@@H+]1CCC(NC(=O)CC[C@@H]2C[C@H](C(=O)[O-])CO2)C1	REAL300004491058	0	48	0.0	-74.90	370.58	4.94	-69.96
COCC[N@H+]1CCC(NC(=O)CC[C@@H]2C[C@H](C(=O)[O-])CO2)C1	REAL300004491058	1	48	0.0	-74.42	372.21	4.58	-69.84
COCC[N@@H+]1CCC(NC(=O)[C@@H]2C3C=CC(CC3)[C@@H]2C(=O)[O-])C1	REAL300004491059	0	49	0.0	-62.99	358.91	7.28	-55.71
COCC[N@H+]1CCC(NC(=O)[C@@H]2C3C=CC(CC3)[C@@H]2C(=O)[O-])C1	REAL300004491059	1	49	0.0	-59.22	360.97	6.84	-52.38
COCC[N@@H+]1CCC(NC(=O)CN2CCCC(C(=O)[O-])C2)C1	REAL300004491060	1	49	0.0	-73.43	367.64	4.19	-69.24
COCC[N@H+]1CCC(NC(=O)CN2CCCC(C(=O)[O-])C2)C1	REAL300004491060	1	49	0.0	-77.04	370.41	3.95	-73.09
COCC[N@@H+]1CCC(NC(=O)C2(C(=O)[O-])CC2C2=CC=CC=C2)C1	REAL300004491061	0	48	0.0	-55.89	370.20	8.14	-47.75
COCC[N@H+]1CCC(NC(=O)C2(C(=O)[O-])CC2C2=CC=CC=C2)C1	REAL300004491061	1	48	0.0	-55.77	378.50	7.76	-48.01
COCC[N@@H+]1CCC(NC(=O)C2=C(CC(=O)[O-])C3=CC=CC=C3N2)C1	REAL300004491062	0	48	0.0	-83.39	379.92	6.82	-76.57
COCC[N@H+]1CCC(NC(=O)C2=C(CC(=O)[O-])C3=CC=CC=C3N2)C1	REAL300004491062	1	48	0.0	-82.38	382.18	6.55	-75.83
COCC[N@@H+]1CCC(NC(=O)CN2C=C(C(=O)[O-])C3=CC=CC=C32)C1	REAL300004491063	0	48	0.0	-96.03	385.76	8.25	-87.78
COCC[N@H+]1CCC(NC(=O)CN2C=C(C(=O)[O-])C3=CC=CC=C32)C1	REAL300004491063	1	48	0.0	-94.52	387.64	7.98	-86.54
COCC[N@@H+]1CCC(NC(=O)C2=CC(C(=O)[O-])=CC=C2C)C1	REAL300004491064	0	44	0.0	-63.16	344.03	6.81	-56.35
COCC[N@H+]1CCC(NC(=O)C2=CC(C(=O)[O-])=CC=C2C)C1	REAL300004491064	1	44	0.0	-62.42	345.43	6.44	-55.98
COCC[N@@H+]1CCC(NC(=O)C2=CN=CC(C(=O)[O-])=C2C)C1	REAL300004491065	0	43	0.0	-76.71	333.43	4.88	-71.83
COCC[N@H+]1CCC(NC(=O)C2=CN=CC(C(=O)[O-])=C2C)C1	REAL300004491065	1	43	0.0	-75.47	335.16	4.54	-70.93
COCC[N@@H+]1CCC(NC(=O)C2=CC=C(C(=O)[O-])C=C2C)C1	REAL300004491066	0	44	0.0	-76.79	343.65	6.79	-70.00
COCC[N@H+]1CCC(NC(=O)C2=CC=C(C(=O)[O-])C=C2C)C1	REAL300004491066	1	44	0.0	-76.44	345.67	6.54	-69.90
COCC[N@@H+]1CCC(NC(=O)C2=CC=C(C(=O)[O-])C=C2Cl)C1	REAL300004491067	0	41	0.0	-75.82	340.12	6.61	-69.21
COCC[N@H+]1CCC(NC(=O)C2=CC=C(C(=O)[O-])C=C2Cl)C1	REAL300004491067	1	41	0.0	-75.14	342.13	6.37	-68.77
COCC[N@@H+]1CCC(NC(=O)C2CC3(CC(C(=O)[O-])C3)C2)C1	REAL300004491068	0	48	0.0	-78.09	368.71	6.98	-71.11
COCC[N@H+]1CCC(NC(=O)C2CC3(CC(C(=O)[O-])C3)C2)C1	REAL300004491068	1	48	0.0	-77.69	370.55	6.74	-70.95
COCC[N@@H+]1CCC(NC(=O)C2=CC(OC)=CC(C(=O)[O-])=N2)C1	REAL300004491069	0	44	0.0	-59.52	356.07	3.68	-55.84
COCC[N@H+]1CCC(NC(=O)C2=CC(OC)=CC(C(=O)[O-])=N2)C1	REAL300004491069	1	44	0.0	-58.08	357.88	3.45	-54.63
COCC[N@@H+]1CCC(NC(=O)C2=CC=C(CCC(=O)[O-])C=C2)C1	REAL300004491070	0	47	0.0	-74.92	371.54	7.71	-67.21
COCC[N@H+]1CCC(NC(=O)C2=CC=C(CCC(=O)[O-])C=C2)C1	REAL300004491070	1	47	0.0	-74.58	373.10	7.35	-67.23
COCC[N@@H+]1CCC(NC(=O)C2CC3(C2)C(C(=O)[O-])C3(F)F)C1	REAL300004491071	0	45	0.0	-65.73	361.75	6.61	-59.12
COCC[N@H+]1CCC(NC(=O)C2CC3(C2)C(C(=O)[O-])C3(F)F)C1	REAL300004491071	1	45	0.0	-80.95	363.05	6.25	-74.70
COCC[N@@H+]1CCC(NC(=O)C2=C(C)SC(C(=O)[O-])=C2)C1	REAL300004491072	0	41	0.0	-62.61	337.57	5.99	-56.62
COCC[N@H+]1CCC(NC(=O)C2=C(C)SC(C(=O)[O-])=C2)C1	REAL300004491072	1	41	0.0	-63.96	340.02	5.68	-58.28
COCC[N@@H+]1CCC(NC(=O)C2=CC3=C(SC(C(=O)[O-])=C3)S2)C1	REAL300004491073	1	41	0.0	-77.44	357.45	6.69	-70.75
COCC[N@H+]1CCC(NC(=O)C2=CC3=C(SC(C(=O)[O-])=C3)S2)C1	REAL300004491073	1	41	0.0	-77.00	359.84	6.42	-70.58
COCC[N@@H+]1CCC(NC(=O)C2=CC(OC)=CC(C(=O)[O-])=C2Cl)C1	REAL300004491074	0	45	0.0	-78.50	365.69	5.81	-72.69
COCC[N@H+]1CCC(NC(=O)C2=CC(OC)=CC(C(=O)[O-])=C2Cl)C1	REAL300004491074	1	45	0.0	-79.26	368.00	5.54	-73.72
COCC[N@@H+]1CCC(NC(=O)C2=C(F)C=CC(C(=O)[O-])=C2C)C1	REAL300004491075	0	44	0.0	-65.88	351.69	6.41	-59.47
COCC[N@H+]1CCC(NC(=O)C2=C(F)C=CC(C(=O)[O-])=C2C)C1	REAL300004491075	1	44	0.0	-65.27	353.45	6.07	-59.20
COCC[N@@H+]1CCC(NC(=O)C2=CC3=C(C(=O)[O-])C=CC=C3S2)C1	REAL300004491076	0	44	0.0	-83.18	363.37	7.39	-75.79
COCC[N@H+]1CCC(NC(=O)C2=CC3=C(C(=O)[O-])C=CC=C3S2)C1	REAL300004491076	1	44	0.0	-83.10	364.82	7.14	-75.96
COCC[N@@H+]1CCC(NC(=O)CCC2=CC=CN=C2C(=O)[O-])C1	REAL300004491077	0	46	0.0	-76.11	361.85	5.55	-70.56
COCC[N@H+]1CCC(NC(=O)CCC2=CC=CN=C2C(=O)[O-])C1	REAL300004491077	1	46	0.0	-74.08	362.94	5.24	-68.84
COCC[N@@H+]1CCC(NC(=O)/C=C/C2=CC=C(C(=O)[O-])C=C2)C1	REAL300004491078	0	45	0.0	-79.60	362.79	7.28	-72.32
COCC[N@H+]1CCC(NC(=O)/C=C/C2=CC=C(C(=O)[O-])C=C2)C1	REAL300004491078	1	45	0.0	-80.18	364.82	7.05	-73.13
COCC[N@@H+]1CCC(NC(=O)C2(C(=O)[O-])CC3(CCC3)C2)C1	REAL300004491079	0	48	0.0	-51.61	358.59	6.82	-44.79
COCC[N@H+]1CCC(NC(=O)C2(C(=O)[O-])CC3(CCC3)C2)C1	REAL300004491079	1	48	0.0	-52.06	360.24	6.48	-45.58
COCC[N@@H+]1CCC(NC(=O)C2=CC3=C(N2)C(C(=O)[O-])=CS3)C1	REAL300004491080	0	42	0.0	-65.60	353.15	5.16	-60.44
COCC[N@H+]1CCC(NC(=O)C2=CC3=C(N2)C(C(=O)[O-])=CS3)C1	REAL300004491080	1	42	0.0	-65.89	355.46	4.87	-61.02
COCC[N@@H+]1CCC(NC(=O)C2=CC3=C(C=C(C(=O)[O-])S3)N2)C1	REAL300004491081	0	42	0.0	-78.07	352.99	5.26	-72.81
COCC[N@H+]1CCC(NC(=O)C2=CC3=C(C=C(C(=O)[O-])S3)N2)C1	REAL300004491081	1	42	0.0	-77.85	355.01	5.00	-72.85
COCC[N@@H+]1CCC(NC(=O)C2=CC3=C(N2)C(C(=O)[O-])=CO3)C1	REAL300004491082	0	42	0.0	-67.76	344.72	4.25	-63.51
COCC[N@H+]1CCC(NC(=O)C2=CC3=C(N2)C(C(=O)[O-])=CO3)C1	REAL300004491082	1	42	0.0	-67.19	347.26	3.98	-63.21
COCC[N@@H+]1CCC(NC(=O)C2=CC=CC(C(=O)[O-])=C2C)C1	REAL300004491083	0	44	0.0	-82.86	338.14	6.70	-76.16
COCC[N@H+]1CCC(NC(=O)C2=CC=CC(C(=O)[O-])=C2C)C1	REAL300004491083	1	44	0.0	-82.32	339.54	6.32	-76.00
COCC[N@@H+]1CCC(NC(=O)C=CC2=CC=C(C(=O)[O-])N=C2)C1	REAL300004491084	0	44	0.0	-81.31	358.10	5.53	-75.78
COCC[N@H+]1CCC(NC(=O)C=CC2=CC=C(C(=O)[O-])N=C2)C1	REAL300004491084	1	44	0.0	-81.38	360.59	5.27	-76.11
COCC[N@@H+]1CCC(NC(=O)[C@@H]2[C@H]3CC[C@H](O3)[C@@H]2C(=O)[O-])C1	REAL300004491085	0	46	0.0	-67.04	345.74	4.64	-62.40
COCC[N@H+]1CCC(NC(=O)[C@@H]2[C@H]3CC[C@H](O3)[C@@H]2C(=O)[O-])C1	REAL300004491085	1	46	0.0	-63.69	349.27	4.25	-59.44
COCC[N@@H+]1CCC(NC(=O)C2=CC=CC3=C(C(=O)[O-])C=CC=C23)C1	REAL300004491086	0	47	0.0	-84.00	363.77	8.19	-75.81
COCC[N@H+]1CCC(NC(=O)C2=CC=CC3=C(C(=O)[O-])C=CC=C23)C1	REAL300004491086	1	47	0.0	-83.67	366.03	7.92	-75.75
COCC[N@@H+]1CCC(NC(=O)CC2=CC=C(C(=O)[O-])C=C2C)C1	REAL300004491087	0	47	0.0	-89.09	369.12	7.27	-81.82
COCC[N@H+]1CCC(NC(=O)CC2=CC=C(C(=O)[O-])C=C2C)C1	REAL300004491087	1	47	0.0	-89.08	370.95	7.00	-82.08
COCC[N@@H+]1CCC(NC(=O)CC2=CC(C(=O)[O-])=CS2)C1	REAL300004491088	0	41	0.0	-82.32	344.36	5.95	-76.37
COCC[N@H+]1CCC(NC(=O)CC2=CC(C(=O)[O-])=CS2)C1	REAL300004491088	1	41	0.0	-83.42	346.52	5.68	-77.74
COCC[N@@H+]1CCC(NC(=O)CC2=CC=C(C(=O)[O-])C(F)=C2)C1	REAL300004491089	0	44	0.0	-89.21	357.17	6.83	-82.38
COCC[N@H+]1CCC(NC(=O)CC2=CC=C(C(=O)[O-])C(F)=C2)C1	REAL300004491089	1	44	0.0	-90.09	359.24	6.57	-83.52
COCC[N@@H+]1CCC(NC(=O)C2=C3CCCCC3=C(C(=O)[O-])S2)C1	REAL300004491090	0	48	0.0	-67.58	377.32	7.69	-59.89
COCC[N@H+]1CCC(NC(=O)C2=C3CCCCC3=C(C(=O)[O-])S2)C1	REAL300004491090	1	48	0.0	-69.13	379.30	7.39	-61.74
COCC[N@@H+]1CCC(NC(=O)C23CCC(C(=O)[O-])(CC2)CC3)C1	REAL300004491091	0	51	0.0	-78.63	370.73	6.96	-71.67
COCC[N@H+]1CCC(NC(=O)C23CCC(C(=O)[O-])(CC2)CC3)C1	REAL300004491091	1	51	0.0	-78.07	373.20	6.76	-71.31
CC[NH+]1CCN(C2CCN(C(=O)C3=CC=C(C(=O)[O-])C=C3)C2)CC1	REAL300004491092	0	49	0.0	-76.02	365.75	7.29	-68.73
CC[NH+]1CCN(C2CCN(C(=O)C3=CC=CC(OCC(=O)[O-])=C3)C2)CC1	REAL300004491093	0	53	0.0	-82.77	396.85	7.53	-75.24
CC[NH+]1CCN(C2CCN(C(=O)C3=CC=CC(C(=O)[O-])=C3)C2)CC1	REAL300004491094	0	49	0.0	-86.38	365.80	7.28	-79.10
CC[NH+]1CCN(C2CCN(C(=O)C3=CC=C(C(=O)[O-])S3)C2)CC1	REAL300004491095	0	46	0.0	-71.73	360.37	6.63	-65.10
CC[NH+]1CCN(C2CCN(C(=O)C3=CC=CC(C(=O)[O-])=N3)C2)CC1	REAL300004491096	0	48	0.0	-67.96	366.41	6.42	-61.54
CC[NH+]1CCN(C2CCN(C(=O)C3=CC=CC=C3SC(C)C(=O)[O-])C2)CC1	REAL300004491097	0	56	0.0	-78.89	424.59	9.14	-69.75
CC[NH+]1CCN(C2CCN(C(=O)CCC3=CC=C(C(=O)[O-])C=C3)C2)CC1	REAL300004491098	0	55	0.0	-78.64	418.00	9.29	-69.35
CC[NH+]1CCN(C2CCN(C(=O)C3=CC=NC(C(=O)[O-])=C3)C2)CC1	REAL300004491099	0	48	0.0	-87.71	361.86	5.55	-82.16
CC[NH+]1CCN(C2CCN(C(=O)C=CC3=CC=C(C(=O)[O-])C=C3)C2)CC1	REAL300004491100	0	53	0.0	-78.00	405.72	8.98	-69.02
CCN1CC[NH+](C2CCN(C(=O)C=CC3=CC=C(C(=O)[O-])C=C3)C2)CC1	REAL300004491100	1	53	0.0	-79.42	404.95	8.78	-70.64
CC[NH+]1CCN(C2CCN(C(=O)C3=CC(C(=O)[O-])=CC([N+](=O)[O-])=C3)C2)CC1	REAL300004491101	0	51	0.0	-75.53	393.95	7.94	-67.59
CC[NH+]1CCN(C2CCN(C(=O)C3=CC(C(=O)[O-])=CC([N+](=O)[O-])=C3)C2)CC1	REAL300004491102	0	51	0.0	-75.53	393.95	7.94	-67.59
CC[NH+]1CCN(C2CCN(C(=O)C3=CC(C(=O)[O-])=NN3C3=CC=CC=C3)C2)CC1	REAL300004491103	0	56	0.0	-78.81	423.87	8.47	-70.34
CC[NH+]1CCN(C2CCN(C(=O)C3=CC=C(C(=O)[O-])O3)C2)CC1	REAL300004491104	0	46	0.0	-67.22	355.37	6.14	-61.08
CC[NH+]1CCN(C2CCN(C(=O)CCC3=CC=CC=C3C(=O)[O-])C2)CC1	REAL300004491105	0	55	0.0	-77.11	409.36	9.02	-68.09
CC[NH+]1CCN(C2CCN(C(=O)C3=CC(C)=C(OCC(=O)[O-])C(C)=C3)C2)CC1	REAL300004491106	0	59	0.0	-77.79	440.88	9.10	-68.69
CC[NH+]1CCN(C2CCN(C(=O)CC3=CC=CC(C(=O)[O-])=C3)C2)CC1	REAL300004491107	0	52	0.0	-83.00	396.60	8.48	-74.52
CC[NH+]1CCN(C2CCN(C(=O)C3CCCC(C(=O)[O-])C3)C2)CC1	REAL300004491108	0	55	0.0	-81.93	397.59	7.91	-74.02
CC[NH+]1CCN(C2CCN(C(=O)C3=CC=C(C(=O)[O-])N=C3)C2)CC1	REAL300004491109	0	48	0.0	-78.87	361.73	5.52	-73.35
CC[NH+]1CCN(C2CCN(C(=O)C3=CC=C(C(=O)[O-])C=N3)C2)CC1	REAL300004491110	0	48	0.0	-67.84	365.68	6.43	-61.41
CC[NH+]1CCN(C2CCN(C(=O)CC(C)(C)CC(=O)[O-])C2)CC1	REAL300004491111	0	54	0.0	-73.78	381.09	7.24	-66.54
CC[NH+]1CCN(C2CCN(C(=O)C3=CC=C(C(=O)[O-])C=C3F)C2)CC1	REAL300004491112	0	49	0.0	-73.29	375.82	7.49	-65.80
CC[NH+]1CCN(C2CCN(C(=O)C3=CN=C(C(=O)[O-])C=N3)C2)CC1	REAL300004491113	0	47	0.0	-69.78	361.34	4.59	-65.19
CC[NH+]1CCN(C2CCN(C(=O)[C@H]3CC[C@H](C(=O)[O-])CC3)C2)CC1	REAL300004491114	0	55	0.0	-72.82	396.49	7.91	-64.91
CC[NH+]1CCN(C2CCN(C(=O)C3CCC(C(=O)[O-])CC3)C2)CC1	REAL300004491115	0	55	0.0	-73.86	397.19	7.86	-66.00
CC[NH+]1CCN(C2CCN(C(=O)CC3=CC=C(C(=O)[O-])C=C3)C2)CC1	REAL300004491116	0	52	0.0	-84.68	396.60	8.48	-76.20
CC[NH+]1CCN(C2CCN(C(=O)CN3C=C(C(=O)[O-])N=N3)C2)CC1	REAL300004491117	0	48	0.0	-86.20	373.73	4.44	-81.76
CC[NH+]1CCN(C2CCN(C(=O)C3=CC=C(C(=O)[O-])C(C)=N3)C2)CC1	REAL300004491118	0	51	0.0	-68.01	381.95	6.92	-61.09
CC[NH+]1CCN(C2CCN(C(=O)C3=CC=C(C(=O)[O-])C=C3)C2)CC1	REAL300004491119	0	49	0.0	-76.02	365.75	7.29	-68.73
CC[NH+]1CCN(C2CCN(C(=O)[C@H]3CC[C@@H](C(=O)[O-])C3)C2)CC1	REAL300004491120	0	52	0.0	-80.99	376.60	7.17	-73.82
CC[NH+]1CCN(C2CCN(C(=O)C3=CC=CC(CC(=O)[O-])=C3)C2)CC1	REAL300004491121	0	52	0.0	-80.70	387.95	8.04	-72.66
CC[NH+]1CCN(C2CCN(C(=O)C3=C(CC(=O)[O-])OC=C3)C2)CC1	REAL300004491122	0	49	0.0	-81.09	368.03	6.33	-74.76
CC[NH+]1CCN(C2CCN(C(=O)C3=C(CC(=O)[O-])OC=C3C)C2)CC1	REAL300004491123	0	52	0.0	-79.61	401.26	7.32	-72.29
CC[NH+]1CCN(C2CCN(C(=O)C3=CC(C(=O)[O-])=CC=N3)C2)CC1	REAL300004491124	0	48	0.0	-76.13	365.88	6.45	-69.68
CC[NH+]1CCN(C2CCN(C(=O)C34CC(C(=O)[O-])(C3)C4)C2)CC1	REAL300004491125	0	50	0.0	-73.39	370.98	7.17	-66.22
CC[NH+]1CCN(C2CCN(C(=O)C3(C(=O)[O-])CCC3)C2)CC1	REAL300004491126	0	49	0.0	-71.00	354.94	6.30	-64.70
CC[NH+]1CCN(C2CCN(C(=O)CC3CCC(C(=O)[O-])CC3)C2)CC1	REAL300004491127	0	58	0.0	-73.69	409.59	8.54	-65.15
CC[NH+]1CCN(C2CCN(C(=O)C34CCC(C(=O)[O-])(CC3)C4)C2)CC1	REAL300004491128	0	56	0.0	-82.09	397.00	7.85	-74.24
CC[NH+]1CCN(C2CCN(C(=O)C34CCC(C(=O)[O-])(CC3)CC4)C2)CC1	REAL300004491129	0	59	0.0	-76.10	404.51	8.11	-67.99
CC[NH+]1CCN(C2CCN(C(=O)CC(C)(C)CC(=O)[O-])C2)CC1	REAL300004491130	0	54	0.0	-73.78	381.09	7.24	-66.54
CC[NH+]1CCN(C2CCN(C(=O)CC(C)CC(=O)[O-])C2)CC1	REAL300004491131	0	51	0.0	-76.34	371.34	6.86	-69.48
CC[NH+]1CCN(C2CCN(C(=O)C3=CC=NC4=C(C(=O)[O-])C=NN43)C2)CC1	REAL300004491132	0	51	0.0	-89.17	400.08	6.51	-82.66
CC[NH+]1CCN(C2CCN(C(=O)C3=C(CC(=O)[O-])C4=CC=CC=C4N3)C2)CC1	REAL300004491133	0	56	0.0	-86.00	418.64	8.59	-77.41
CC[NH+]1CCN(C2CCN(C(=O)C3=NOC(C(=O)[O-])=C3)C2)CC1	REAL300004491134	0	45	0.0	-66.66	349.84	5.47	-61.19
CC[NH+]1CCN(C2CCN(C(=O)C3(C(=O)[O-])CCCC3)C2)CC1	REAL300004491135	0	52	0.0	-67.54	368.71	6.86	-60.68
CC[NH+]1CCN(C2CCN(C(=O)CC3CCCC4=CC=C(C(=O)[O-])C=C43)C2)CC1	REAL300004491136	0	62	0.0	-75.91	450.82	10.69	-65.22
CC[NH+]1CCN(C2CCN(C(=O)C3=C(C)OC(C(=O)[O-])=C3)C2)CC1	REAL300004491137	0	49	0.0	-70.66	368.89	6.56	-64.10
CC[NH+]1CCN(C2CCN(C(=O)C3=CC(C)=C(C(=O)[O-])O3)C2)CC1	REAL300004491138	0	49	0.0	-67.75	373.34	6.74	-61.01
CC[NH+]1CCN(C2CCN(C(=O)CN3C=C(C(=O)[O-])C=N3)C2)CC1	REAL300004491139	0	49	0.0	-83.28	378.65	5.92	-77.36
CC[NH+]1CCN(C2CCN(C(=O)C3=CC=C(C=CC(=O)[O-])O3)C2)CC1	REAL300004491140	0	50	0.0	-69.18	388.48	7.35	-61.83
CC[NH+]1CCN(C2CCN(C(=O)C3(C(=O)[O-])CC4(CCC4)C3)C2)CC1	REAL300004491141	0	56	0.0	-67.62	398.29	8.03	-59.59
CC[NH+]1CCN(C2CCN(C(=O)C3=CC=C(OCC(=O)[O-])C=C3)C2)CC1	REAL300004491142	0	53	0.0	-75.43	396.77	7.54	-67.89
CC[NH+]1CCN(C2CCN(C(=O)C3CC(C(=O)[O-])=NN3C3=CC=CC=C3)C2)CC1	REAL300004491143	0	58	0.0	-83.41	439.48	8.31	-75.10
CC[NH+]1CCN(C2CCN(C(=O)CCSCC(=O)[O-])C2)CC1	REAL300004491144	0	49	0.0	-72.43	381.82	7.00	-65.43
CC[NH+]1CCN(C2CCN(C(=O)C3=CC=C(C(=O)[O-])C=N3)C2)CC1	REAL300004491145	0	48	0.0	-67.84	365.68	6.43	-61.41
CC[NH+]1CCN(C2CCN(C(=O)C3=CC(C(=O)[O-])=NN3C)C2)CC1	REAL300004491146	0	49	0.0	-74.91	367.82	5.10	-69.81
CC[NH+]1CCN(C2CCN(C(=O)[C@H]3C[C@@H](C)[C@H](C(=O)[O-])O3)C2)CC1	REAL300004491147	0	53	0.0	-81.51	390.16	7.15	-74.36
CC[NH+]1CCN(C2CCN(C(=O)C(C)(C)CCC(=O)[O-])C2)CC1	REAL300004491148	0	54	0.0	-80.12	379.26	6.73	-73.39
CC[NH+]1CCN(C2CCN(C(=O)C3=CC=C(CC(=O)[O-])C=C3)C2)CC1	REAL300004491149	0	52	0.0	-74.05	392.03	8.21	-65.84
CC[NH+]1CCN(C2CCN(C(=O)C3=CC=C(C=CC(=O)[O-])C=C3)C2)CC1	REAL300004491150	0	53	0.0	-76.83	397.83	8.57	-68.26
CC[NH+]1CCN(C2CCN(C(=O)C=CC3=CC(C(=O)[O-])=CO3)C2)CC1	REAL300004491151	0	50	0.0	-75.52	390.16	7.19	-68.33
CCN1CC[NH+](C2CCN(C(=O)C=CC3=CC(C(=O)[O-])=CO3)C2)CC1	REAL300004491151	1	50	0.0	-76.07	390.53	7.17	-68.90
CC[NH+]1CCN(C2CCN(C(=O)C3=CC=CC=C3CCC(=O)[O-])C2)CC1	REAL300004491152	0	55	0.0	-77.38	408.42	8.86	-68.52
CC[NH+]1CCN(C2CCN(C(=O)COCC3=C(C(=O)[O-])N=CO3)C2)CC1	REAL300004491153	0	52	0.0	-85.84	404.70	3.56	-82.28
CC[NH+]1CCN(C2CCN(C(=O)C=CC3=CC=C(C(=O)[O-])O3)C2)CC1	REAL300004491154	0	50	0.0	-72.58	391.78	7.55	-65.03
CCN1CC[NH+](C2CCN(C(=O)C=CC3=CC=C(C(=O)[O-])O3)C2)CC1	REAL300004491154	1	50	0.0	-71.65	391.05	7.40	-64.25
CC[NH+]1CCN(C2CCN(C(=O)[C@H]3CC[C@@H](C(=O)[O-])C3)C2)CC1	REAL300004491155	0	52	0.0	-80.99	376.60	7.17	-73.82
CC[NH+]1CCN(C2CCN(C(=O)C3=CC=C(C)C(C(=O)[O-])=C3)C2)CC1	REAL300004491156	0	52	0.0	-85.70	381.94	7.79	-77.91
CC[NH+]1CCN(C2CCN(C(=O)C3=CN=CC(C(=O)[O-])=C3)C2)CC1	REAL300004491157	0	48	0.0	-65.00	361.02	5.49	-59.51
CC[NH+]1CCN(C2CCN(C(=O)C3=CC(C(=O)[O-])=CN=C3C)C2)CC1	REAL300004491158	0	51	0.0	-67.21	382.97	6.21	-61.00
CC[NH+]1CCN(C2CCN(C(=O)CN3C=CC(C(=O)[O-])=N3)C2)CC1	REAL300004491159	0	49	0.0	-94.81	378.01	5.94	-88.87
CC[NH+]1CCN(C2CCN(C(=O)CCCN3C=CC(C(=O)[O-])=N3)C2)CC1	REAL300004491160	0	55	0.0	-94.02	421.67	7.35	-86.67
CC[NH+]1CCN(C2CCN(C(=O)[C@H]3CC[C@H]3C(=O)[O-])C2)CC1	REAL300004491161	0	49	0.0	-74.43	359.13	6.60	-67.83
CC[NH+]1CCN(C2CCN(C(=O)[C@H]3CC[C@@H](CCC(=O)[O-])O3)C2)CC1	REAL300004491162	0	56	0.0	-83.66	412.72	7.65	-76.01
CC[NH+]1CCN(C2CCN(C(=O)CC[C@@H]3C[C@H](C(=O)[O-])CO3)C2)CC1	REAL300004491163	0	56	0.0	-74.93	414.70	6.66	-68.27
CC[NH+]1CCN(C2CCN(C(=O)[C@H]3CC[C@H]3C(=O)[O-])C2)CC1	REAL300004491164	0	49	0.0	-74.43	359.13	6.60	-67.83
CC[NH+]1CCN(C2CCN(C(=O)C3=C(C)C=C(C(=O)[O-])O3)C2)CC1	REAL300004491165	0	49	0.0	-67.81	373.22	6.84	-60.97
CC[NH+]1CCN(C2CCN(C(=O)[C@@H]3C4C=CC(CC4)[C@@H]3C(=O)[O-])C2)CC1	REAL300004491166	0	57	0.0	-71.35	400.65	8.89	-62.46
CC[NH+]1CCN(C2CCN(C(=O)C(C(=O)[O-])C(C)C)C2)CC1	REAL300004491167	0	51	0.0	-74.48	374.26	6.60	-67.88
CC[NH+]1CCN(C2CCN(C(=O)[C@H]3CCCC[C@H]3C(=O)[O-])C2)CC1	REAL300004491168	0	55	0.0	-67.71	385.31	7.88	-59.83
CC[NH+]1CCN(C2CCN(C(=O)C3(C(=O)[O-])CC3C3=CC=CC=C3)C2)CC1	REAL300004491170	0	56	0.0	-74.78	415.66	9.19	-65.59
CC[NH+]1CCN(C2CCN(C(=O)C3=C(CC(=O)[O-])C4=CC=CC=C4N3)C2)CC1	REAL300004491171	0	56	0.0	-86.00	418.64	8.59	-77.41
CC[NH+]1CCN(C2CCN(C(=O)CN3C=C(C(=O)[O-])C4=CC=CC=C43)C2)CC1	REAL300004491172	0	56	0.0	-93.49	429.96	9.89	-83.60
CC[NH+]1CCN(C2CCN(C(=O)C3CC4(CC4C(=O)[O-])C3)C2)CC1	REAL300004491173	0	53	0.0	-75.91	395.66	8.19	-67.72
CC[NH+]1CCN(C2CCN(C(=O)[C@H]3C[C@@H](C(=O)[O-])C3)C2)CC1	REAL300004491174	0	49	0.0	-78.69	364.17	6.82	-71.87
CC[NH+]1CCN(C2CCN(C(=O)[C@H]3C[C@]3(C(=O)[O-])C(C)C)C2)CC1	REAL300004491175	0	55	0.0	-86.20	400.94	8.98	-77.22
CC[NH+]1CCN(C2CCN(C(=O)C3=CC(C(=O)[O-])=CC=C3C)C2)CC1	REAL300004491176	0	52	0.0	-71.00	387.99	8.04	-62.96
CC[NH+]1CCN(C2CCN(C(=O)C3CC(C)(C(=O)[O-])C3)C2)CC1	REAL300004491177	0	52	0.0	-70.07	380.98	7.20	-62.87
CC[NH+]1CCN(C2CCN(C(=O)C3=C(C(=O)[O-])SC=C3)C2)CC1	REAL300004491178	0	46	0.0	-81.78	357.70	7.44	-74.34
CC[NH+]1CCN(C2CCN(C(=O)C3=CC(C(=O)[O-])=NN3)C2)CC1	REAL300004491179	0	46	0.0	-79.26	350.45	4.20	-75.06
CC[NH+]1CCN(C2CCN(C(=O)C3=CN=CC(C(=O)[O-])=C3C)C2)CC1	REAL300004491180	0	51	0.0	-72.27	377.95	6.09	-66.18
CCCC(C(=O)[O-])C(=O)N1CCC(N2CC[NH+](CC)CC2)C1	REAL300004491181	0	51	0.0	-63.27	367.56	6.78	-56.49
CC[NH+]1CCN(C2CCN(C(=O)C3=CC=C(C(=O)[O-])C=C3C)C2)CC1	REAL300004491182	0	52	0.0	-74.38	388.42	8.03	-66.35
CC[NH+]1CCN(C2CCN(C(=O)C3=CC=C(C(=O)[O-])C=C3Cl)C2)CC1	REAL300004491183	0	49	0.0	-72.24	384.52	7.89	-64.35
CC[NH+]1CCN(C2CCN(C(=O)C3CC4(CC(C(=O)[O-])C4)C3)C2)CC1	REAL300004491184	0	56	0.0	-76.31	413.38	8.69	-67.62
CC[NH+]1CCN(C2CCN(C(=O)C3=CC(OC)=CC(C(=O)[O-])=N3)C2)CC1	REAL300004491185	0	52	0.0	-65.77	396.14	5.74	-60.03
CC[NH+]1CCN(C2CCN(C(=O)C3=CC=C(C(=O)[O-])N3C)C2)CC1	REAL300004491186	0	50	0.0	-76.09	368.41	6.62	-69.47
CC[NH+]1CCN(C2CCN(C(=O)C3(C(=O)[O-])CC=CC3)C2)CC1	REAL300004491187	0	50	0.0	-68.58	358.31	6.79	-61.79
CC[NH+]1CCN(C2CCN(C(=O)C3=CC=C(CCC(=O)[O-])C=C3)C2)CC1	REAL300004491188	0	55	0.0	-73.89	413.43	9.02	-64.87
CC[NH+]1CCN(C2CCN(C(=O)C3=C(C(=O)[O-])C(C)=NN3)C2)CC1	REAL300004491189	0	49	0.0	-81.05	362.11	5.60	-75.45
CC[NH+]1CCN(C2CCN(C(=O)C3=NNC(C)=C3C(=O)[O-])C2)CC1	REAL300004491189	1	49	0.0	-83.53	366.91	5.89	-77.64
CC[NH+]1CCN(C2CCN(C(=O)CC3(CC(=O)[O-])CC3)C2)CC1	REAL300004491190	0	52	0.0	-70.13	385.22	7.52	-62.61
CC[NH+]1CCN(C2CCN(C(=O)C3CC4(C3)C(C(=O)[O-])C4(F)F)C2)CC1	REAL300004491191	0	53	0.0	-67.09	405.95	8.29	-58.80
CC[NH+]1CCN(C2CCN(C(=O)C3=CSC(C(=O)[O-])=N3)C2)CC1	REAL300004491192	0	45	0.0	-65.32	358.26	5.29	-60.03
CC[NH+]1CCN(C2CCN(C(=O)[C@@]3(C)C[C@H]3C(=O)[O-])C2)CC1	REAL300004491193	0	49	0.0	-73.80	362.07	6.47	-67.33
CC[NH+]1CCN(C2CCN(C(=O)C3=C(C)SC(C(=O)[O-])=C3)C2)CC1	REAL300004491194	0	49	0.0	-68.51	374.94	7.21	-61.30
CC[NH+]1CCN(C2CCN(C(=O)C3=CC4=C(SC(C(=O)[O-])=C4)S3)C2)CC1	REAL300004491195	0	49	0.0	-78.04	395.79	8.03	-70.01
CC[NH+]1CCN(C2CCN(C(=O)C3=CC(OC)=CC(C(=O)[O-])=C3Cl)C2)CC1	REAL300004491196	0	53	0.0	-76.13	409.51	7.07	-69.06
CC[NH+]1CCN(C2CCN(C(=O)C3=C(F)C=CC(C(=O)[O-])=C3C)C2)CC1	REAL300004491197	0	52	0.0	-68.68	395.86	8.07	-60.61
CC[NH+]1CCN(C2CCN(C(=O)C3=CC4=C(C(=O)[O-])C=CC=C4S3)C2)CC1	REAL300004491198	0	52	0.0	-88.37	401.15	8.74	-79.63
CC[NH+]1CCN(C2CCN(C(=O)CCC3=CC=CN=C3C(=O)[O-])C2)CC1	REAL300004491199	0	54	0.0	-81.49	405.52	7.25	-74.24
CC[NH+]1CCN(C2CCN(C(=O)C34CC(C(=O)[O-])(C3)CO4)C2)CC1	REAL300004491200	0	51	0.0	-71.09	378.66	5.57	-65.52
CC[NH+]1CCN(C2CCN(C(=O)/C=C/C3=CC=C(C(=O)[O-])C=C3)C2)CC1	REAL300004491201	0	53	0.0	-78.04	405.74	8.97	-69.07
CCN1CC[NH+](C2CCN(C(=O)/C=C/C3=CC=C(C(=O)[O-])C=C3)C2)CC1	REAL300004491201	1	53	0.0	-79.41	404.96	8.78	-70.63
CC[NH+]1CCN(C2CCN(C(=O)C3(C(=O)[O-])CC3C)C2)CC1	REAL300004491202	0	49	0.0	-72.73	364.12	6.57	-66.16
CC[NH+]1CCN(C2CCN(C(=O)C3(C(=O)[O-])CC4(CCC4)C3)C2)CC1	REAL300004491203	0	56	0.0	-67.62	398.29	8.03	-59.59
CC[NH+]1CCN(C2CCN(C(=O)C3=C(C(=O)[O-])C=NN3C)C2)CC1	REAL300004491204	0	49	0.0	-79.78	378.03	5.18	-74.60
CC[NH+]1CCN(C2CCN(C(=O)C3=CC4=C(N3)C(C(=O)[O-])=CS4)C2)CC1	REAL300004491205	0	50	0.0	-69.16	391.62	6.89	-62.27
CC[NH+]1CCN(C2CCN(C(=O)C3=CC4=C(C=C(C(=O)[O-])S4)N3)C2)CC1	REAL300004491206	0	50	0.0	-75.47	391.82	7.02	-68.45
CC[NH+]1CCN(C2CCN(C(=O)C3=CC4=C(N3)C(C(=O)[O-])=CO4)C2)CC1	REAL300004491207	0	50	0.0	-69.75	382.97	6.03	-63.72
CC[NH+]1CCN(C2CCN(C(=O)C3=CC=CC(C(=O)[O-])=C3C)C2)CC1	REAL300004491208	0	52	0.0	-79.03	381.88	7.92	-71.11
CC[NH+]1CCN(C2CCN(C(=O)C=CC3=CC=C(C(=O)[O-])N=C3)C2)CC1	REAL300004491209	0	52	0.0	-79.46	401.47	7.16	-72.30
CCN1CC[NH+](C2CCN(C(=O)C=CC3=CC=C(C(=O)[O-])N=C3)C2)CC1	REAL300004491209	1	52	0.0	-80.58	400.73	7.00	-73.58
C=C1CCC1(C(=O)[O-])C(=O)N1CCC(N2CC[NH+](CC)CC2)C1	REAL300004491210	0	50	0.0	-70.21	366.20	6.73	-63.48
CC[NH+]1CCN(C2CCN(C(=O)C3=CC(C(=O)[O-])=CS3)C2)CC1	REAL300004491211	0	46	0.0	-83.06	359.27	6.49	-76.57
CC[NH+]1CCN(C2CCN(C(=O)[C@@H]3[C@H]4CC[C@H](O4)[C@@H]3C(=O)[O-])C2)CC1	REAL300004491212	0	54	0.0	-76.70	391.23	6.47	-70.23
CC[NH+]1CCN(C2CCN(C(=O)C3=CC=CC4=C(C(=O)[O-])C=CC=C34)C2)CC1	REAL300004491213	0	55	0.0	-78.07	408.62	9.50	-68.57
CC[NH+]1CCN(C2CCN(C(=O)[C@@]3(C(C)C)C[C@H]3C(=O)[O-])C2)CC1	REAL300004491214	0	55	0.0	-71.58	392.32	7.47	-64.11
CC[NH+]1CCN(C2CCN(C(=O)CC3=CC=C(C(=O)[O-])C=C3C)C2)CC1	REAL300004491215	0	55	0.0	-85.84	413.31	8.95	-76.89
CC[NH+]1CCN(C2CCN(C(=O)CC3=CC(C(=O)[O-])=CS3)C2)CC1	REAL300004491216	0	49	0.0	-82.40	388.14	7.62	-74.78
CC[NH+]1CCN(C2CCN(C(=O)CC3=CC=C(C(=O)[O-])C(F)=C3)C2)CC1	REAL300004491217	0	52	0.0	-87.05	401.14	8.51	-78.54
CC[NH+]1CCN(C2CCN(C(=O)[C@H]3[C@@H](C(=O)[O-])C3(C)C)C2)CC1	REAL300004491218	0	52	0.0	-76.08	378.43	7.34	-68.74
CC[NH+]1CCN(C2CCN(C(=O)C3=C4CCCCC4=C(C(=O)[O-])S3)C2)CC1	REAL300004491219	0	56	0.0	-72.82	415.05	9.01	-63.81
CC[NH+]1CCN(C2CCN(C(=O)C34CCC(C(=O)[O-])(CC3)CC4)C2)CC1	REAL300004491220	0	59	0.0	-76.10	404.51	8.11	-67.99
O=C([O-])C1=CC=C(C(=O)N2CCCC([NH+]3CCCCC3)C2)C=C1	REAL300004491221	0	47	0.0	-71.14	347.65	9.83	-61.31
O=C([O-])COC1=CC=CC(C(=O)N2CCCC([NH+]3CCCCC3)C2)=C1	REAL300004491222	0	51	0.0	-73.02	379.29	10.13	-62.89
O=C([O-])C1=CC=CC(C(=O)N2CCCC([NH+]3CCCCC3)C2)=C1	REAL300004491223	0	47	0.0	-76.87	347.57	9.82	-67.05
O=C([O-])C1=CC=C(C(=O)N2CCCC([NH+]3CCCCC3)C2)S1	REAL300004491224	0	44	0.0	-67.75	340.04	9.02	-58.73
O=C([O-])C1=CC=CC(C(=O)N2CCCC([NH+]3CCCCC3)C2)=N1	REAL300004491225	0	46	0.0	-61.06	343.39	8.86	-52.20
CC(SC1=CC=CC=C1C(=O)N1CCCC([NH+]2CCCCC2)C1)C(=O)[O-]	REAL300004491226	0	54	0.0	-70.27	400.90	11.59	-58.68
CCOC1=CC(C(=O)N2CCCC([NH+]3CCCCC3)C2)=CC=C1OCC(=O)[O-]	REAL300004491227	0	58	0.0	-76.01	430.30	10.82	-65.19
O=C([O-])C1=CC=C(CCC(=O)N2CCCC([NH+]3CCCCC3)C2)C=C1	REAL300004491228	0	53	0.0	-74.79	393.81	11.67	-63.12
O=C([O-])C1=CC(C(=O)N2CCCC([NH+]3CCCCC3)C2)=CC=N1	REAL300004491229	0	46	0.0	-78.07	343.99	8.09	-69.98
O=C([O-])C1=CC=C(C=CC(=O)N2CCCC([NH+]3CCCCC3)C2)C=C1	REAL300004491230	0	51	0.0	-74.53	381.18	11.36	-63.17
O=C([O-])C1=CC(C(=O)N2CCCC([NH+]3CCCCC3)C2)=CC([N+](=O)[O-])=C1	REAL300004491231	0	49	0.0	-62.57	376.41	10.52	-52.05
O=C([O-])C1=CC(C(=O)N2CCCC([NH+]3CCCCC3)C2)=CC([N+](=O)[O-])=C1	REAL300004491232	0	49	0.0	-62.57	376.41	10.52	-52.05
CC1=C(C(=O)[O-])C=NN1C1=CC=C(C(=O)N2CCCC([NH+]3CCCCC3)C2)C=C1	REAL300004491233	0	57	0.0	-76.03	423.19	11.41	-64.62
O=C([O-])C1=NN(C2=CC=CC=C2)C(C(=O)N2CCCC([NH+]3CCCCC3)C2)=C1	REAL300004491234	0	54	0.0	-76.33	403.92	10.81	-65.52
O=C([O-])C1=CC=C(C(=O)N2CCCC([NH+]3CCCCC3)C2)O1	REAL300004491235	0	44	0.0	-61.94	331.04	8.46	-53.48
O=C([O-])C1=CC=CC=C1CCC(=O)N1CCCC([NH+]2CCCCC2)C1	REAL300004491236	0	53	0.0	-65.08	385.20	11.41	-53.67
CC1=CC(C(=O)N2CCCC([NH+]3CCCCC3)C2)=CC(C)=C1OCC(=O)[O-]	REAL300004491237	0	57	0.0	-72.95	421.44	11.62	-61.33
O=C([O-])C1=CC=CC(CC(=O)N2CCCC([NH+]3CCCCC3)C2)=C1	REAL300004491238	0	50	0.0	-78.69	372.41	10.85	-67.84
O=C([O-])C1CCCC(C(=O)N2CCCC([NH+]3CCCCC3)C2)C1	REAL300004491239	0	53	0.0	-76.58	363.61	9.99	-66.59
O=C([O-])C1=CC=C(C(=O)N2CCCC([NH+]3CCCCC3)C2)C=N1	REAL300004491240	0	46	0.0	-74.25	343.97	8.09	-66.16
O=C([O-])C1=CC=C(C(=O)N2CCCC([NH+]3CCCCC3)C2)N=C1	REAL300004491241	0	46	0.0	-62.70	342.67	8.87	-53.83
CC(C)(CC(=O)[O-])CC(=O)N1CCCC([NH+]2CCCCC2)C1	REAL300004491242	0	52	0.0	-68.25	356.89	9.62	-58.63
O=C([O-])C1=CC=C(C(=O)N2CCCC([NH+]3CCCCC3)C2)C(F)=C1	REAL300004491243	0	47	0.0	-70.41	351.81	9.85	-60.56
O=C([O-])C1=CN=C(C(=O)N2CCCC([NH+]3CCCCC3)C2)C=N1	REAL300004491244	0	45	0.0	-65.43	338.18	7.03	-58.40
O=C([O-])[C@H]1CC[C@H](C(=O)N2CCCC([NH+]3CCCCC3)C2)CC1	REAL300004491245	0	53	0.0	-72.41	373.29	10.25	-62.16
O=C([O-])C1CCC(C(=O)N2CCCC([NH+]3CCCCC3)C2)CC1	REAL300004491246	0	53	0.0	-72.89	363.89	10.01	-62.88
O=C([O-])C1=CC=C(CC(=O)N2CCCC([NH+]3CCCCC3)C2)C=C1	REAL300004491247	0	50	0.0	-79.80	372.41	10.86	-68.94
O=C([O-])C1=CN(CC(=O)N2CCCC([NH+]3CCCCC3)C2)N=N1	REAL300004491248	0	46	0.0	-81.07	349.56	6.80	-74.27
CC1=NC(C(=O)N2CCCC([NH+]3CCCCC3)C2)=CC=C1C(=O)[O-]	REAL300004491249	0	49	0.0	-62.36	359.04	9.35	-53.01
O=C([O-])C1=CC(Br)=CC(C(=O)N2CCCC([NH+]3CCCCC3)C2)=C1	REAL300004491250	0	47	0.0	-62.36	369.51	10.45	-51.91
O=C([O-])C1=CC=C(C(=O)N2CCCC([NH+]3CCCCC3)C2)C=C1	REAL300004491251	0	47	0.0	-71.14	347.65	9.83	-61.31
O=C([O-])[C@@H]1CC[C@H](C(=O)N2CCCC([NH+]3CCCCC3)C2)C1	REAL300004491252	0	50	0.0	-74.38	352.33	9.57	-64.81
O=C([O-])CC1=CC=CC(C(=O)N2CCCC([NH+]3CCCCC3)C2)=C1	REAL300004491253	0	50	0.0	-72.54	370.38	10.61	-61.93
O=C([O-])C1=CC=CC=C1C1=CC=CC=C1C(=O)N1CCCC([NH+]2CCCCC2)C1	REAL300004491254	0	57	0.0	-71.76	410.68	13.72	-58.04
O=C([O-])CC1=C(C(=O)N2CCCC([NH+]3CCCCC3)C2)C=CO1	REAL300004491255	0	47	0.0	-72.57	352.01	8.88	-63.69
CC1=COC(CC(=O)[O-])=C1C(=O)N1CCCC([NH+]2CCCCC2)C1	REAL300004491256	0	50	0.0	-58.47	373.33	9.52	-48.95
O=C([O-])C1=CC=NC(C(=O)N2CCCC([NH+]3CCCCC3)C2)=C1	REAL300004491257	0	46	0.0	-68.38	342.39	8.92	-59.46
O=C([O-])C12CC(C(=O)N3CCCC([NH+]4CCCCC4)C3)(C1)C2	REAL300004491258	0	48	0.0	-69.32	345.86	9.50	-59.82
O=C([O-])C1CCC(CC(=O)N2CCCC([NH+]3CCCCC3)C2)CC1	REAL300004491259	0	56	0.0	-68.60	385.39	10.94	-57.66
O=C([O-])C12CCC(C(=O)N3CCCC([NH+]4CCCCC4)C3)(CC1)C2	REAL300004491260	0	54	0.0	-77.82	374.08	10.24	-67.58
O=C([O-])C12CCC(C(=O)N3CCCC([NH+]4CCCCC4)C3)(CC1)CC2	REAL300004491261	0	57	0.0	-73.05	381.78	10.45	-62.60
CC(C)(CC(=O)[O-])CC(=O)N1CCCC([NH+]2CCCCC2)C1	REAL300004491262	0	52	0.0	-68.25	356.89	9.62	-58.63
O=C([O-])C1=C2N=CC=C(C(=O)N3CCCC([NH+]4CCCCC4)C3)N2N=C1	REAL300004491263	0	49	0.0	-89.03	375.67	8.85	-80.18
O=C([O-])CC1=C(C(=O)N2CCCC([NH+]3CCCCC3)C2)NC2=CC=CC=C21	REAL300004491264	0	54	0.0	-78.12	400.53	10.99	-67.13
O=C([O-])C1=CC(C(=O)N2CCCC([NH+]3CCCCC3)C2)=NO1	REAL300004491265	0	43	0.0	-61.52	325.53	7.99	-53.53
O=C([O-])C1(C(=O)N2CCCC([NH+]3CCCCC3)C2)CCCC1	REAL300004491266	0	50	0.0	-59.07	342.63	9.20	-49.87
O=C([O-])C1=CC=C2CCCC(CC(=O)N3CCCC([NH+]4CCCCC4)C3)C2=C1	REAL300004491267	0	60	0.0	-70.96	426.57	13.09	-57.87
CC1=C(C(=O)N2CCCC([NH+]3CCCCC3)C2)C=C(C(=O)[O-])O1	REAL300004491268	0	47	0.0	-68.20	353.25	9.13	-59.07
CC1=C(C(=O)[O-])OC(C(=O)N2CCCC([NH+]3CCCCC3)C2)=C1	REAL300004491269	0	47	0.0	-62.19	348.96	9.04	-53.15
O=C([O-])C1=CN(CC(=O)N2CCCC([NH+]3CCCCC3)C2)N=C1	REAL300004491270	0	47	0.0	-77.36	354.43	8.29	-69.07
O=C([O-])C=CC1=CC=C(C(=O)N2CCCC([NH+]3CCCCC3)C2)O1	REAL300004491271	0	48	0.0	-65.16	364.40	9.76	-55.40
O=C([O-])C1(C(=O)N2CCCC([NH+]3CCCCC3)C2)CC2(CCC2)C1	REAL300004491272	0	54	0.0	-60.78	379.75	10.55	-50.23
O=C([O-])COC1=CC=C(C(=O)N2CCCC([NH+]3CCCCC3)C2)C=C1	REAL300004491273	0	51	0.0	-70.36	378.65	10.11	-60.25
O=C([O-])C1=NN(C2=CC=CC=C2)C(C(=O)N2CCCC([NH+]3CCCCC3)C2)C1	REAL300004491274	0	56	0.0	-80.55	415.21	10.69	-69.86
O=C([O-])CSCCC(=O)N1CCCC([NH+]2CCCCC2)C1	REAL300004491275	0	47	0.0	-67.56	357.58	9.37	-58.19
O=C([O-])C1=CC=C(C(=O)N2CCCC([NH+]3CCCCC3)C2)N=C1	REAL300004491276	0	46	0.0	-62.70	342.67	8.87	-53.83
CN1N=C(C(=O)[O-])C=C1C(=O)N1CCCC([NH+]2CCCCC2)C1	REAL300004491277	0	47	0.0	-71.92	348.65	7.51	-64.41
C[C@@H]1C[C@H](C(=O)N2CCCC([NH+]3CCCCC3)C2)O[C@H]1C(=O)[O-]	REAL300004491278	0	51	0.0	-79.86	366.30	9.50	-70.36
CC(C)(CCC(=O)[O-])C(=O)N1CCCC([NH+]2CCCCC2)C1	REAL300004491279	0	52	0.0	-73.93	356.51	9.13	-64.80
O=C([O-])CC1=CC=C(C(=O)N2CCCC([NH+]3CCCCC3)C2)C=C1	REAL300004491280	0	50	0.0	-66.06	369.81	10.61	-55.45
O=C([O-])C=CC1=CC=C(C(=O)N2CCCC([NH+]3CCCCC3)C2)C=C1	REAL300004491281	0	51	0.0	-72.63	379.75	11.12	-61.51
O=C([O-])C1=COC(C=CC(=O)N2CCCC([NH+]3CCCCC3)C2)=C1	REAL300004491282	0	48	0.0	-71.10	365.71	9.60	-61.50
O=C([O-])CCC1=CC=CC=C1C(=O)N1CCCC([NH+]2CCCCC2)C1	REAL300004491283	0	53	0.0	-64.63	386.81	11.28	-53.35
O=C([O-])C1=C(COCC(=O)N2CCCC([NH+]3CCCCC3)C2)OC=N1	REAL300004491284	0	50	0.0	-77.61	380.51	5.95	-71.66
O=C([O-])C1=CC=C(C=CC(=O)N2CCCC([NH+]3CCCCC3)C2)O1	REAL300004491285	0	48	0.0	-68.01	367.26	9.96	-58.05
O=C([O-])[C@@H]1CC[C@H](C(=O)N2CCCC([NH+]3CCCCC3)C2)C1	REAL300004491286	0	50	0.0	-74.38	352.33	9.57	-64.81
CC1=CC=C(C(=O)N2CCCC([NH+]3CCCCC3)C2)C=C1C(=O)[O-]	REAL300004491287	0	50	0.0	-77.14	361.72	10.30	-66.84
O=C([O-])C1=CN=CC(C(=O)N2CCCC([NH+]3CCCCC3)C2)=C1	REAL300004491288	0	46	0.0	-62.69	343.26	8.08	-54.61
CC1=NC=C(C(=O)[O-])C=C1C(=O)N1CCCC([NH+]2CCCCC2)C1	REAL300004491289	0	49	0.0	-64.35	362.18	8.63	-55.72
O=C([O-])C1=NN(CC(=O)N2CCCC([NH+]3CCCCC3)C2)C=C1	REAL300004491290	0	47	0.0	-87.66	353.82	8.30	-79.36
O=C([O-])C1=NN(CCCC(=O)N2CCCC([NH+]3CCCCC3)C2)C=C1	REAL300004491291	0	53	0.0	-87.96	397.43	9.72	-78.24
O=C([O-])CC[C@@H]1CC[C@H](C(=O)N2CCCC([NH+]3CCCCC3)C2)O1	REAL300004491292	0	54	0.0	-77.06	388.19	9.97	-67.09
O=C([O-])[C@@H]1CO[C@H](CCC(=O)N2CCCC([NH+]3CCCCC3)C2)C1	REAL300004491293	0	54	0.0	-68.00	389.90	9.00	-59.00
CC1=C(C(=O)N2CCCC([NH+]3CCCCC3)C2)OC(C(=O)[O-])=C1	REAL300004491294	0	47	0.0	-62.91	349.32	9.23	-53.68
O=C([O-])[C@H]1C2C=CC(CC2)[C@H]1C(=O)N1CCCC([NH+]2CCCCC2)C1	REAL300004491295	0	55	0.0	-65.42	366.39	11.21	-54.21
O=C([O-])[C@@H]1CCCC[C@@H]1C(=O)N1CCCC([NH+]2CCCCC2)C1	REAL300004491296	0	53	0.0	-67.23	360.79	10.64	-56.59
O=C([O-])C1CCCN(CC(=O)N2CCCC([NH+]3CCCCC3)C2)C1	REAL300004491297	1	55	0.0	-68.56	386.96	8.18	-60.38
O=C([O-])C1(C(=O)N2CCCC([NH+]3CCCCC3)C2)CC1C1=CC=CC=C1	REAL300004491298	0	54	0.0	-63.19	395.39	11.76	-51.43
O=C([O-])CC1=C(C(=O)N2CCCC([NH+]3CCCCC3)C2)NC2=CC=CC=C21	REAL300004491299	0	54	0.0	-78.12	400.53	10.99	-67.13
O=C([O-])C1=CN(CC(=O)N2CCCC([NH+]3CCCCC3)C2)C2=CC=CC=C12	REAL300004491300	0	54	0.0	-89.01	405.77	12.26	-76.75
O=C([O-])C1CC12CC(C(=O)N1CCCC([NH+]3CCCCC3)C1)C2	REAL300004491301	0	51	0.0	-63.77	369.22	10.48	-53.29
CC(C)[C@@]1(C(=O)[O-])C[C@@H]1C(=O)N1CCCC([NH+]2CCCCC2)C1	REAL300004491302	0	53	0.0	-74.95	373.34	10.99	-63.96
CC1=CC=C(C(=O)[O-])C=C1C(=O)N1CCCC([NH+]2CCCCC2)C1	REAL300004491303	0	50	0.0	-66.81	367.59	10.46	-56.35
CC1(C(=O)[O-])CC(C(=O)N2CCCC([NH+]3CCCCC3)C2)C1	REAL300004491304	0	50	0.0	-73.55	356.99	9.56	-63.99
O=C([O-])C1=C(C(=O)N2CCCC([NH+]3CCCCC3)C2)C=CS1	REAL300004491305	0	44	0.0	-68.39	335.58	9.76	-58.63
O=C([O-])C1=NNC(C(=O)N2CCCC([NH+]3CCCCC3)C2)=C1	REAL300004491306	0	44	0.0	-76.12	328.49	6.62	-69.50
CC1=C(C(=O)[O-])C=NC=C1C(=O)N1CCCC([NH+]2CCCCC2)C1	REAL300004491307	0	49	0.0	-68.67	355.64	8.51	-60.16
CC1=CC(C(=O)[O-])=CC=C1C(=O)N1CCCC([NH+]2CCCCC2)C1	REAL300004491308	0	50	0.0	-71.77	367.53	10.45	-61.32
O=C([O-])C1=CC=C(C(=O)N2CCCC([NH+]3CCCCC3)C2)C(Cl)=C1	REAL300004491309	0	47	0.0	-69.49	360.18	10.26	-59.23
O=C([O-])C1CC2(C1)CC(C(=O)N1CCCC([NH+]3CCCCC3)C1)C2	REAL300004491310	0	54	0.0	-70.69	387.45	10.97	-59.72
COC1=CC(C(=O)[O-])=NC(C(=O)N2CCCC([NH+]3CCCCC3)C2)=C1	REAL300004491311	0	50	0.0	-59.00	373.11	8.17	-50.83
CN1C(C(=O)[O-])=CC=C1C(=O)N1CCCC([NH+]2CCCCC2)C1	REAL300004491312	0	48	0.0	-70.88	347.58	9.05	-61.83
O=C([O-])C1(C(=O)N2CCCC([NH+]3CCCCC3)C2)CC=CC1	REAL300004491313	0	48	0.0	-52.33	338.49	9.13	-43.20
O=C([O-])CCC1=CC=C(C(=O)N2CCCC([NH+]3CCCCC3)C2)C=C1	REAL300004491314	0	53	0.0	-69.20	391.20	11.41	-57.79
CC1=NNC(C(=O)N2CCCC([NH+]3CCCCC3)C2)=C1C(=O)[O-]	REAL300004491315	0	47	0.0	-70.75	343.53	7.91	-62.84
CC1=C(C(=O)[O-])C(C(=O)N2CCCC([NH+]3CCCCC3)C2)=NN1	REAL300004491315	1	47	0.0	-71.67	342.77	8.37	-63.30
O=C([O-])CC1(CC(=O)N2CCCC([NH+]3CCCCC3)C2)CC1	REAL300004491316	0	50	0.0	-62.96	361.63	9.93	-53.03
O=C([O-])C1C(F)(F)C12CC(C(=O)N1CCCC([NH+]3CCCCC3)C1)C2	REAL300004491317	0	51	0.0	-61.90	380.96	10.63	-51.27
O=C([O-])C1=NC(C(=O)N2CCCC([NH+]3CCCCC3)C2)=CS1	REAL300004491318	0	43	0.0	-56.13	334.29	7.78	-48.35
CC1=C(C(=O)N2CCCC([NH+]3CCCCC3)C2)C=C(C(=O)[O-])S1	REAL300004491319	0	47	0.0	-66.56	358.73	9.69	-56.87
O=C([O-])C1=CC2=C(S1)SC(C(=O)N1CCCC([NH+]3CCCCC3)C1)=C2	REAL300004491320	0	47	0.0	-72.98	375.83	10.42	-62.56
COC1=CC(C(=O)[O-])=C(Cl)C(C(=O)N2CCCC([NH+]3CCCCC3)C2)=C1	REAL300004491321	0	51	0.0	-69.59	388.27	9.49	-60.10
CC1=C(C(=O)[O-])C=CC(F)=C1C(=O)N1CCCC([NH+]2CCCCC2)C1	REAL300004491322	0	50	0.0	-65.69	375.98	10.56	-55.13
O=C([O-])C1=C2C=C(C(=O)N3CCCC([NH+]4CCCCC4)C3)SC2=CC=C1	REAL300004491323	0	50	0.0	-76.29	381.11	11.13	-65.16
O=C([O-])C1=NC=CC=C1CCC(=O)N1CCCC([NH+]2CCCCC2)C1	REAL300004491324	0	52	0.0	-72.64	381.34	9.64	-63.00
O=C([O-])C12CC(C(=O)N3CCCC([NH+]4CCCCC4)C3)(C1)OC2	REAL300004491325	0	49	0.0	-65.68	355.80	7.99	-57.69
O=C([O-])C1=CC=C(/C=C/C(=O)N2CCCC([NH+]3CCCCC3)C2)C=C1	REAL300004491326	0	51	0.0	-74.52	381.15	11.36	-63.16
O=C([O-])C1(C(=O)N2CCCC([NH+]3CCCCC3)C2)CC2(CCC2)C1	REAL300004491327	0	54	0.0	-60.78	379.75	10.55	-50.23
CN1N=CC(C(=O)[O-])=C1C(=O)N1CCCC([NH+]2CCCCC2)C1	REAL300004491328	0	47	0.0	-64.78	354.39	7.48	-57.30
O=C([O-])C1=CSC2=C1NC(C(=O)N1CCCC([NH+]3CCCCC3)C1)=C2	REAL300004491329	0	48	0.0	-65.32	369.87	9.38	-55.94
O=C([O-])C1=CC2=C(C=C(C(=O)N3CCCC([NH+]4CCCCC4)C3)N2)S1	REAL300004491330	0	48	0.0	-73.59	370.06	9.49	-64.10
O=C([O-])C1=COC2=C1NC(C(=O)N1CCCC([NH+]3CCCCC3)C1)=C2	REAL300004491331	0	48	0.0	-57.70	361.21	8.50	-49.20
CC1=C(C(=O)[O-])C=CC=C1C(=O)N1CCCC([NH+]2CCCCC2)C1	REAL300004491332	0	50	0.0	-73.06	361.55	10.33	-62.73
O=C([O-])C1=CC=C(C=CC(=O)N2CCCC([NH+]3CCCCC3)C2)C=N1	REAL300004491333	0	50	0.0	-75.96	376.95	9.58	-66.38
C=C1CCC1(C(=O)[O-])C(=O)N1CCCC([NH+]2CCCCC2)C1	REAL300004491334	0	48	0.0	-51.55	335.19	8.84	-42.71
O=C([O-])C1=CSC(C(=O)N2CCCC([NH+]3CCCCC3)C2)=C1	REAL300004491335	0	44	0.0	-74.26	338.96	8.85	-65.41
O=C([O-])[C@H]1[C@@H]2CC[C@@H](O2)[C@H]1C(=O)N1CCCC([NH+]2CCCCC2)C1	REAL300004491336	0	52	0.0	-66.39	366.99	8.49	-57.90
O=C([O-])C1=CC=CC2=C(C(=O)N3CCCC([NH+]4CCCCC4)C3)C=CC=C12	REAL300004491337	0	53	0.0	-75.87	386.37	11.89	-63.98
CC(C)[C@]1(C(=O)N2CCCC([NH+]3CCCCC3)C2)C[C@H]1C(=O)[O-]	REAL300004491338	0	53	0.0	-50.50	365.89	9.72	-40.78
CC1=CC(C(=O)[O-])=CC=C1CC(=O)N1CCCC([NH+]2CCCCC2)C1	REAL300004491339	0	53	0.0	-81.45	389.09	11.34	-70.11
O=C([O-])C1=CSC(CC(=O)N2CCCC([NH+]3CCCCC3)C2)=C1	REAL300004491340	0	47	0.0	-77.55	363.92	10.00	-67.55
O=C([O-])C1=CC=C(CC(=O)N2CCCC([NH+]3CCCCC3)C2)C=C1F	REAL300004491341	0	50	0.0	-82.78	376.95	10.88	-71.90
CC1(C)[C@H](C(=O)[O-])[C@@H]1C(=O)N1CCCC([NH+]2CCCCC2)C1	REAL300004491342	0	50	0.0	-60.30	350.05	9.44	-50.86
O=C([O-])C1=C2CCCCC2=C(C(=O)N2CCCC([NH+]3CCCCC3)C2)S1	REAL300004491343	0	54	0.0	-70.17	396.55	11.38	-58.79
O=C([O-])C12CCC(C(=O)N3CCCC([NH+]4CCCCC4)C3)(CC1)CC2	REAL300004491344	0	57	0.0	-73.05	381.78	10.45	-62.60
CCN(C(=O)C[N@@H+]1CCCC(C(=O)[O-])C1)C(C1=CC=C(C)C=C1)C1=CC=CN=C1	REAL300004491450	0	58	0.0	-53.48	423.05	12.57	-40.91
CCN(C(=O)C[N@H+]1CCCC(C(=O)[O-])C1)C(C1=CC=C(C)C=C1)C1=CC=CN=C1	REAL300004491450	1	58	0.0	-44.73	418.78	11.67	-33.06
CC(C1=CC=CC=C1)[NH+]1CCC(NC(=O)C2=CC=C(C(=O)[O-])C=C2)CC1	REAL300004491475	0	50	0.0	-75.16	387.59	10.95	-64.21
CC(C1=CC=CC=C1)[NH+]1CCC(NC(=O)C2=CC=CC(OCC(=O)[O-])=C2)CC1	REAL300004491476	0	54	0.0	-80.12	418.68	11.22	-68.90
CC(C1=CC=CC=C1)[NH+]1CCC(NC(=O)C2=CC=CC(C(=O)[O-])=C2)CC1	REAL300004491477	0	50	0.0	-82.98	388.24	10.92	-72.06
CC(C1=CC=CC=C1)[NH+]1CCC(NC(=O)C2=CC=C(C(=O)[O-])S2)CC1	REAL300004491478	0	47	0.0	-69.64	382.36	10.08	-59.56
CC(C1=CC=CC=C1)[NH+]1CCC(NC(=O)C2=CC=CC(C(=O)[O-])=N2)CC1	REAL300004491479	0	49	0.0	-63.92	385.71	9.23	-54.69
CC(C1=CC=CC=C1)[NH+]1CCC(NC(=O)CCC2=CC=C(C(=O)[O-])C=C2)CC1	REAL300004491480	0	56	0.0	-78.62	433.66	12.43	-66.19
CC(C1=CC=CC=C1)[NH+]1CCC(NC(=O)C2=CC=NC(C(=O)[O-])=C2)CC1	REAL300004491481	0	49	0.0	-85.59	384.32	9.15	-76.44
CC(C1=CC=CC=C1)[NH+]1CCC(NC(=O)C=CC2=CC=C(C(=O)[O-])C=C2)CC1	REAL300004491482	0	54	0.0	-78.45	422.12	12.12	-66.33
CC(C1=CC=CC=C1)[NH+]1CCC(NC(=O)C2=CC(C(=O)[O-])=CC([N+](=O)[O-])=C2)CC1	REAL300004491483	0	52	0.0	-74.81	416.40	11.58	-63.23
CC(C1=CC=CC=C1)[NH+]1CCC(NC(=O)C2=CC(C(=O)[O-])=CC([N+](=O)[O-])=C2)CC1	REAL300004491484	0	52	0.0	-74.81	416.40	11.58	-63.23
CC(C1=CC=CC=C1)[NH+]1CCC(NC(=O)C2=CC=C(C(=O)[O-])O2)CC1	REAL300004491485	0	47	0.0	-64.46	374.03	9.34	-55.12
CC(C1=CC=CC=C1)[NH+]1CCC(NC(=O)CCC2=CC=CC=C2C(=O)[O-])CC1	REAL300004491486	0	56	0.0	-67.90	425.01	12.16	-55.74
CC(C1=CC=CC=C1)[NH+]1CCC(NC(=O)CC2=CC=CC(C(=O)[O-])=C2)CC1	REAL300004491487	0	53	0.0	-79.81	412.28	11.61	-68.20
CC(C1=CC=CC=C1)[NH+]1CCC(NC(=O)C2(C(=O)[O-])CC2)CC1	REAL300004491488	0	47	0.0	-55.69	350.20	9.16	-46.53
CC(C1=CC=CC=C1)[NH+]1CCC(NC(=O)C2(C(=O)[O-])CC2)CC1	REAL300004491489	0	47	0.0	-55.69	350.20	9.16	-46.53
CC(C1=CC=CC=C1)[NH+]1CCC(NC(=O)C2CCCC(C(=O)[O-])C2)CC1	REAL300004491490	0	56	0.0	-80.40	407.19	11.02	-69.38
CC(C1=CC=CC=C1)[NH+]1CCC(NC(=O)C2=CC=C(C(=O)[O-])N=C2)CC1	REAL300004491491	0	49	0.0	-75.37	384.11	9.13	-66.24
CC(C1=CC=CC=C1)[NH+]1CCC(NC(=O)C2=CC=C(C(=O)[O-])C=N2)CC1	REAL300004491492	0	49	0.0	-65.94	385.00	9.22	-56.72
CC(C1=CC=CC=C1)[NH+]1CCC(NC(=O)CC(C)(C)CC(=O)[O-])CC1	REAL300004491493	0	55	0.0	-71.86	396.77	10.38	-61.48
CC(C1=CC=CC=C1)[NH+]1CCC(NC(=O)C2=CC=C(C(=O)[O-])C=C2F)CC1	REAL300004491494	0	50	0.0	-75.06	392.11	11.01	-64.05
CC(C1=CC=CC=C1)[NH+]1CCC(NC(=O)C2=CN=C(C(=O)[O-])C=N2)CC1	REAL300004491495	0	48	0.0	-69.57	380.63	7.35	-62.22
CC(C1=CC=CC=C1)[NH+]1CCC(NC(=O)[C@H]2CC[C@H](C(=O)[O-])CC2)CC1	REAL300004491496	0	56	0.0	-73.26	412.99	11.12	-62.14
CC(C1=CC=CC=C1)[NH+]1CCC(NC(=O)C2CCC(C(=O)[O-])CC2)CC1	REAL300004491497	0	56	0.0	-75.31	413.73	11.18	-64.13
CC(C1=CC=CC=C1)[NH+]1CCC(NC(=O)CC2=CC=C(C(=O)[O-])C=C2)CC1	REAL300004491498	0	53	0.0	-85.57	412.27	11.62	-73.95
CC(C1=CC=CC=C1)[NH+]1CCC(NC(=O)CN2C=C(C(=O)[O-])N=N2)CC1	REAL300004491499	0	49	0.0	-87.01	389.42	7.59	-79.42
CC1=NC(C(=O)NC2CC[NH+](C(C)C3=CC=CC=C3)CC2)=CC=C1C(=O)[O-]	REAL300004491500	0	52	0.0	-67.77	394.50	9.40	-58.37
CC(C1=CC=CC=C1)[NH+]1CCC(NC(=O)C2=CC=C(C(=O)[O-])C=C2)CC1	REAL300004491501	0	50	0.0	-75.16	387.59	10.95	-64.21
CC(C1=CC=CC=C1)[NH+]1CCC(NC(=O)[C@H]2CC[C@@H](C(=O)[O-])C2)CC1	REAL300004491502	0	53	0.0	-77.24	395.62	10.50	-66.74
CC(C1=CC=CC=C1)[NH+]1CCC(NC(=O)C2=CC=CC(CC(=O)[O-])=C2)CC1	REAL300004491503	0	53	0.0	-76.01	409.78	11.71	-64.30
CC(C1=CC=CC=C1)[NH+]1CCC(NC(=O)C2=C(CC(=O)[O-])OC=C2)CC1	REAL300004491504	0	50	0.0	-77.69	382.10	9.52	-68.17
CC1=COC(CC(=O)[O-])=C1C(=O)NC1CC[NH+](C(C)C2=CC=CC=C2)CC1	REAL300004491505	0	53	0.0	-76.29	408.93	10.14	-66.15
CC(C1=CC=CC=C1)[NH+]1CCC(NC(=O)C2=CC(C(=O)[O-])=CC=N2)CC1	REAL300004491506	0	49	0.0	-74.36	377.25	8.89	-65.47
CC(C1=CC=CC=C1)[NH+]1CCC(NC(=O)C23CC(C(=O)[O-])(C2)C3)CC1	REAL300004491507	0	51	0.0	-74.33	391.50	10.47	-63.86
CC(C1=CC=CC=C1)[NH+]1CCC(NC(=O)C2(C(=O)[O-])CCC2)CC1	REAL300004491508	0	50	0.0	-57.21	374.45	9.93	-47.28
CC(C1=CC=CC=C1)[NH+]1CCC(NC(=O)C(C)(C)C(=O)[O-])CC1	REAL300004491509	0	49	0.0	-77.57	367.95	10.11	-67.46
CC(C1=CC=CC=C1)[NH+]1CCC(NC(=O)CC2CCC(C(=O)[O-])CC2)CC1	REAL300004491510	0	59	0.0	-78.21	432.85	11.85	-66.36
CC(C1=CC=CC=C1)[NH+]1CCC(NC(=O)C23CCC(C(=O)[O-])(CC2)C3)CC1	REAL300004491511	0	57	0.0	-84.23	413.62	11.00	-73.23
CC(C1=CC=CC=C1)[NH+]1CCC(NC(=O)C23CCC(C(=O)[O-])(CC2)CC3)CC1	REAL300004491512	0	60	0.0	-76.73	431.16	11.85	-64.88
CC(C1=CC=CC=C1)[NH+]1CCC(NC(=O)CC(C)(C)CC(=O)[O-])CC1	REAL300004491513	0	55	0.0	-71.86	396.77	10.38	-61.48
CC(C1=CC=CC=C1)[NH+]1CCC(NC(=O)CCCC(=O)[O-])CC1	REAL300004491514	0	49	0.0	-74.53	374.42	9.54	-64.99
CC(CC(=O)[O-])CC(=O)NC1CC[NH+](C(C)C2=CC=CC=C2)CC1	REAL300004491515	0	52	0.0	-73.43	387.02	10.00	-63.43
CC(C1=CC=CC=C1)[NH+]1CCC(NC(=O)C2=CC=NC3=C(C(=O)[O-])C=NN32)CC1	REAL300004491516	0	52	0.0	-78.56	401.51	9.91	-68.65
CC(C1=CC=CC=C1)[NH+]1CCC(NC(=O)C2=NOC(C(=O)[O-])=C2)CC1	REAL300004491517	0	46	0.0	-65.20	368.51	8.50	-56.70
CC(C1=CC=CC=C1)[NH+]1CCC(NC(=O)C2(C(=O)[O-])CCCC2)CC1	REAL300004491518	0	53	0.0	-59.95	392.22	10.56	-49.39
CC1=C(C(=O)NC2CC[NH+](C(C)C3=CC=CC=C3)CC2)C=C(C(=O)[O-])O1	REAL300004491519	0	50	0.0	-68.56	390.73	10.11	-58.45
CC1=C(C(=O)[O-])OC(C(=O)NC2CC[NH+](C(C)C3=CC=CC=C3)CC2)=C1	REAL300004491520	0	50	0.0	-64.81	391.95	9.92	-54.89
CC(C1=CC=CC=C1)[NH+]1CCC(NC(=O)CN2C=C(C(=O)[O-])C=N2)CC1	REAL300004491521	0	50	0.0	-83.21	394.34	9.08	-74.13
CC(C1=CC=CC=C1)[NH+]1CCC(NC(=O)C2=CC=C(C=CC(=O)[O-])O2)CC1	REAL300004491522	0	51	0.0	-69.22	399.20	10.19	-59.03
CC(C1=CC=CC=C1)[NH+]1CCC(NC(=O)C2(C(=O)[O-])CC3(CCC3)C2)CC1	REAL300004491523	0	57	0.0	-62.01	416.59	11.02	-50.99
CC(C1=CC=CC=C1)[NH+]1CCC(NC(=O)C2=CC=C(OCC(=O)[O-])C=C2)CC1	REAL300004491524	0	54	0.0	-75.92	418.60	11.24	-64.68
CC(C1=CC=CC=C1)[NH+]1CCC(NC(=O)CCSCC(=O)[O-])CC1	REAL300004491525	0	50	0.0	-71.23	397.45	10.13	-61.10
CC(C1=CC=CC=C1)[NH+]1CCC(NC(=O)C2=CC=C(C(=O)[O-])C=N2)CC1	REAL300004491526	0	49	0.0	-65.94	385.00	9.22	-56.72
CC(C1=CC=CC=C1)[NH+]1CCC(NC(=O)COCC(=O)[O-])CC1	REAL300004491527	0	47	0.0	-76.56	366.54	8.80	-67.76
CC(C1=CC=CC=C1)[NH+]1CCC(NC(=O)C2=CC(C(=O)[O-])=NN2C)CC1	REAL300004491528	0	50	0.0	-74.95	390.46	8.58	-66.37
CC(C1=CC=CC=C1)[NH+]1CCC(NC(=O)[C@H]2C[C@@H](C)[C@H](C(=O)[O-])O2)CC1	REAL300004491529	0	54	0.0	-81.38	410.42	10.41	-70.97
CC(C1=CC=CC=C1)[NH+]1CCC(NC(=O)C(C)(C)CCC(=O)[O-])CC1	REAL300004491530	0	55	0.0	-76.76	405.56	10.51	-66.25
CC(C1=CC=CC=C1)[NH+]1CCC(NC(=O)C2=CC=C(CC(=O)[O-])C=C2)CC1	REAL300004491531	0	53	0.0	-73.09	409.78	11.71	-61.38
CC(C1=CC=CC=C1)[NH+]1CCC(NC(=O)C2=CC=C(C=CC(=O)[O-])C=C2)CC1	REAL300004491532	0	54	0.0	-77.72	419.67	12.23	-65.49
CC(C1=CC=CC=C1)[NH+]1CCC(NC(=O)C=CC2=CC(C(=O)[O-])=CO2)CC1	REAL300004491533	0	51	0.0	-74.49	407.13	10.37	-64.12
CC(C1=CC=CC=C1)[NH+]1CCC(NC(=O)C2=CC=CC=C2CCC(=O)[O-])CC1	REAL300004491534	0	56	0.0	-84.24	415.22	11.81	-72.43
CC(C1=CC=CC=C1)[NH+]1CCC(NC(=O)COCC2=C(C(=O)[O-])N=CO2)CC1	REAL300004491535	0	53	0.0	-81.05	420.37	6.67	-74.38
CC(C1=CC=CC=C1)[NH+]1CCC(NC(=O)C=CC2=CC=C(C(=O)[O-])O2)CC1	REAL300004491536	0	51	0.0	-71.60	408.67	10.72	-60.88
CC(C1=CC=CC=C1)[NH+]1CCC(NC(=O)[C@H]2CC[C@@H](C(=O)[O-])C2)CC1	REAL300004491537	0	53	0.0	-77.24	395.62	10.50	-66.74
CC1=CC=C(C(=O)NC2CC[NH+](C(C)C3=CC=CC=C3)CC2)C=C1C(=O)[O-]	REAL300004491538	0	53	0.0	-82.25	403.59	11.49	-70.76
CC(C1=CC=CC=C1)[NH+]1CCC(NC(=O)C2=CN=CC(C(=O)[O-])=C2)CC1	REAL300004491539	0	49	0.0	-75.87	382.76	9.15	-66.72
CC1=NC=C(C(=O)[O-])C=C1C(=O)NC1CC[NH+](C(C)C2=CC=CC=C2)CC1	REAL300004491540	0	52	0.0	-63.40	399.04	9.81	-53.59
CC(C1=CC=CC=C1)[NH+]1CCC(NC(=O)CN2C=CC(C(=O)[O-])=N2)CC1	REAL300004491541	0	50	0.0	-92.87	393.67	9.10	-83.77
CC(C1=CC=CC=C1)[NH+]1CCC(NC(=O)CCCN2C=CC(C(=O)[O-])=N2)CC1	REAL300004491542	0	56	0.0	-91.34	437.28	10.48	-80.86
CC(C1=CC=CC=C1)[NH+]1CCC(NC(=O)[C@H]2CC[C@H]2C(=O)[O-])CC1	REAL300004491543	0	50	0.0	-55.01	376.21	9.91	-45.10
CC(C1=CC=CC=C1)[NH+]1CCC(NC(=O)[C@H]2CC[C@@H](CCC(=O)[O-])O2)CC1	REAL300004491544	0	57	0.0	-80.09	432.05	10.86	-69.23
CC(C1=CC=CC=C1)[NH+]1CCC(NC(=O)CC[C@@H]2C[C@H](C(=O)[O-])CO2)CC1	REAL300004491545	0	57	0.0	-73.68	430.40	9.73	-63.95
CC(C1=CC=CC=C1)[NH+]1CCC(NC(=O)[C@H]2CC[C@H]2C(=O)[O-])CC1	REAL300004491546	0	50	0.0	-55.01	376.21	9.91	-45.10
CC(C1=CC=CC=C1)[NH+]1CCC(NC(=O)[C@H]2C[C@H]2C(=O)[O-])CC1	REAL300004491547	0	47	0.0	-63.48	355.80	8.72	-54.76
CC1=C(C(=O)NC2CC[NH+](C(C)C3=CC=CC=C3)CC2)OC(C(=O)[O-])=C1	REAL300004491548	0	50	0.0	-66.03	383.89	9.69	-56.34
CC(C1=CC=CC=C1)[NH+]1CCC(NC(=O)[C@@H]2C3C=CC(CC3)[C@@H]2C(=O)[O-])CC1	REAL300004491549	0	58	0.0	-60.26	419.24	12.07	-48.19
CCC(C(=O)[O-])C(=O)NC1CC[NH+](C(C)C2=CC=CC=C2)CC1	REAL300004491550	0	49	0.0	-59.63	372.40	9.39	-50.24
CC(C)C(C(=O)[O-])C(=O)NC1CC[NH+](C(C)C2=CC=CC=C2)CC1	REAL300004491551	0	52	0.0	-59.94	388.47	9.95	-49.99
CC(C1=CC=CC=C1)[NH+]1CCC(NC(=O)[C@H]2CCCC[C@H]2C(=O)[O-])CC1	REAL300004491552	0	56	0.0	-74.08	400.97	11.69	-62.39
CC(C1=CC=CC=C1)[NH+]1CCC(NC(=O)CN2CCCC(C(=O)[O-])C2)CC1	REAL300004491553	1	58	0.0	-76.79	413.80	8.29	-68.50
CC(C1=CC=CC=C1)[NH+]1CCC(NC(=O)[C@@H]2C[C@H]2C(=O)[O-])CC1	REAL300004491554	0	47	0.0	-70.75	363.96	9.45	-61.30
CC(C1=CC=CC=C1)[NH+]1CCC(NC(=O)C2(C(=O)[O-])CC2C2=CC=CC=C2)CC1	REAL300004491555	0	57	0.0	-53.69	427.54	12.77	-40.92
CC(C1=CC=CC=C1)[NH+]1CCC(NC(=O)C2CC3(CC3C(=O)[O-])C2)CC1	REAL300004491556	0	54	0.0	-75.54	408.67	11.27	-64.27
CC(C1=CC=CC=C1)[NH+]1CCC(NC(=O)[C@H]2C[C@@H](C(=O)[O-])C2)CC1	REAL300004491557	0	50	0.0	-73.28	379.73	9.93	-63.35
CC(C)[C@@]1(C(=O)[O-])C[C@@H]1C(=O)NC1CC[NH+](C(C)C2=CC=CC=C2)CC1	REAL300004491558	0	56	0.0	-72.92	420.85	11.98	-60.94
CC1=CC=C(C(=O)[O-])C=C1C(=O)NC1CC[NH+](C(C)C2=CC=CC=C2)CC1	REAL300004491559	0	53	0.0	-64.89	403.62	11.63	-53.26
CC(C1=CC=CC=C1)[NH+]1CCC(NC(=O)C2CC(C)(C(=O)[O-])C2)CC1	REAL300004491560	0	53	0.0	-67.58	396.78	10.35	-57.23
CC(C1=CC=CC=C1)[NH+]1CCC(NC(=O)C2=C(C(=O)[O-])SC=C2)CC1	REAL300004491561	0	47	0.0	-81.63	368.18	10.57	-71.06
CC(C1=CC=CC=C1)[NH+]1CCC(NC(=O)C2=CC(C(=O)[O-])=NN2)CC1	REAL300004491562	0	47	0.0	-79.15	371.46	7.36	-71.79
CC1=C(C(=O)[O-])C=NC=C1C(=O)NC1CC[NH+](C(C)C2=CC=CC=C2)CC1	REAL300004491563	0	52	0.0	-75.94	393.61	9.66	-66.28
CCCC(C(=O)[O-])C(=O)NC1CC[NH+](C(C)C2=CC=CC=C2)CC1	REAL300004491564	0	52	0.0	-60.00	393.89	10.17	-49.83
CC1=CC(C(=O)[O-])=CC=C1C(=O)NC1CC[NH+](C(C)C2=CC=CC=C2)CC1	REAL300004491565	0	53	0.0	-76.70	404.31	11.60	-65.10
CC(C1=CC=CC=C1)[NH+]1CCC(NC(=O)C2=CC=C(C(=O)[O-])C=C2Cl)CC1	REAL300004491566	0	50	0.0	-73.73	400.07	11.45	-62.28
CC(C1=CC=CC=C1)[NH+]1CCC(NC(=O)C2CC3(CC(C(=O)[O-])C3)C2)CC1	REAL300004491567	0	57	0.0	-76.03	428.61	11.79	-64.24
COC1=CC(C(=O)[O-])=NC(C(=O)NC2CC[NH+](C(C)C3=CC=CC=C3)CC2)=C1	REAL300004491568	0	53	0.0	-61.94	415.45	8.53	-53.41
CC(C1=CC=CC=C1)[NH+]1CCC(NC(=O)C2=CC=C(C(=O)[O-])N2C)CC1	REAL300004491569	0	51	0.0	-74.88	390.14	10.16	-64.72
CC(C1=CC=CC=C1)[NH+]1CCC(NC(=O)C2(C(=O)[O-])CC=CC2)CC1	REAL300004491570	0	51	0.0	-59.53	384.13	10.47	-49.06
CC(C1=CC=CC=C1)[NH+]1CCC(NC(=O)C2=CC=C(CCC(=O)[O-])C=C2)CC1	REAL300004491571	0	56	0.0	-75.19	431.18	12.52	-62.67
CC1=NNC(C(=O)NC2CC[NH+](C(C)C3=CC=CC=C3)CC2)=C1C(=O)[O-]	REAL300004491572	0	50	0.0	-74.92	383.15	8.77	-66.15
CC(C1=CC=CC=C1)[NH+]1CCC(NC(=O)CC2(CC(=O)[O-])CC2)CC1	REAL300004491573	0	53	0.0	-66.88	399.14	10.69	-56.19
CC(C1=CC=CC=C1)[NH+]1CCC(NC(=O)C2CC3(C2)C(C(=O)[O-])C3(F)F)CC1	REAL300004491574	0	54	0.0	-73.29	422.13	11.41	-61.88
CC(C1=CC=CC=C1)[NH+]1CCC(NC(=O)C2=CSC(C(=O)[O-])=N2)CC1	REAL300004491575	0	46	0.0	-61.20	377.27	8.09	-53.11
COC(C(=O)[O-])C(=O)NC1CC[NH+](C(C)C2=CC=CC=C2)CC1	REAL300004491576	0	47	0.0	-58.39	362.98	8.68	-49.71
CC(C1=CC=CC=C1)[NH+]1CCC(NC(=O)[C@@]2(C)C[C@H]2C(=O)[O-])CC1	REAL300004491577	0	50	0.0	-59.08	383.51	9.99	-49.09
CC1=C(C(=O)NC2CC[NH+](C(C)C3=CC=CC=C3)CC2)C=C(C(=O)[O-])S1	REAL300004491578	0	50	0.0	-65.68	396.85	10.79	-54.89
CC1=C(C(=O)[O-])C=CC(F)=C1C(=O)NC1CC[NH+](C(C)C2=CC=CC=C2)CC1	REAL300004491579	0	53	0.0	-68.06	416.11	11.31	-56.75
CC(C1=CC=CC=C1)[NH+]1CCC(NC(=O)CCC2=CC=CN=C2C(=O)[O-])CC1	REAL300004491580	0	55	0.0	-75.87	421.16	10.40	-65.47
CC(C1=CC=CC=C1)[NH+]1CCC(NC(=O)C23CC(C(=O)[O-])(C2)CO3)CC1	REAL300004491581	0	52	0.0	-68.51	397.92	8.50	-60.01
CC(C(=O)[O-])C(=O)NC1CC[NH+](C(C)C2=CC=CC=C2)CC1	REAL300004491582	0	46	0.0	-73.31	350.26	9.58	-63.73
CC(C1=CC=CC=C1)[NH+]1CCC(NC(=O)/C=C/C2=CC=C(C(=O)[O-])C=C2)CC1	REAL300004491583	0	54	0.0	-78.46	422.12	12.12	-66.34
CC(C1=CC=CC=C1)[NH+]1CCC(NC(=O)C2(C(=O)[O-])CC2C)CC1	REAL300004491584	0	50	0.0	-52.42	374.51	10.04	-42.38
CC(C1=CC=CC=C1)[NH+]1CCC(NC(=O)C2(C(=O)[O-])CC3(CCC3)C2)CC1	REAL300004491585	0	57	0.0	-62.01	416.59	11.02	-50.99
CC(C1=CC=CC=C1)[NH+]1CCC(NC(=O)C2=C(C(=O)[O-])C=NN2C)CC1	REAL300004491586	0	50	0.0	-73.55	393.50	8.38	-65.17
CC(C1=CC=CC=C1)[NH+]1CCC(NC(=O)C2=CC3=C(N2)C(C(=O)[O-])=CS3)CC1	REAL300004491587	0	51	0.0	-67.04	412.77	9.95	-57.09
CC(C1=CC=CC=C1)[NH+]1CCC(NC(=O)C2=CC3=C(C=C(C(=O)[O-])S3)N2)CC1	REAL300004491588	0	51	0.0	-76.90	412.95	10.10	-66.80
CC(C1=CC=CC=C1)[NH+]1CCC(NC(=O)C2=CC3=C(N2)C(C(=O)[O-])=CO3)CC1	REAL300004491589	0	51	0.0	-69.82	396.17	8.77	-61.05
CC1=C(C(=O)[O-])C=CC=C1C(=O)NC1CC[NH+](C(C)C2=CC=CC=C2)CC1	REAL300004491590	0	53	0.0	-82.64	398.81	11.45	-71.19
CC(C1=CC=CC=C1)[NH+]1CCC(NC(=O)C=CC2=CC=C(C(=O)[O-])N=C2)CC1	REAL300004491591	0	53	0.0	-80.05	418.35	10.32	-69.73
C=C1CCC1(C(=O)[O-])C(=O)NC1CC[NH+](C(C)C2=CC=CC=C2)CC1	REAL300004491592	0	51	0.0	-58.74	387.92	10.39	-48.35
CC(C1=CC=CC=C1)[NH+]1CCC(NC(=O)C2=CC(C(=O)[O-])=CS2)CC1	REAL300004491593	0	47	0.0	-78.52	380.81	9.97	-68.55
CC(C1=CC=CC=C1)[NH+]1CCC(NC(=O)[C@@H]2[C@H]3CC[C@H](O3)[C@@H]2C(=O)[O-])CC1	REAL300004491594	0	55	0.0	-68.40	407.80	9.24	-59.16
CC(C)[C@]1(C(=O)NC2CC[NH+](C(C)C3=CC=CC=C3)CC2)C[C@H]1C(=O)[O-]	REAL300004491595	0	56	0.0	-58.65	416.93	10.92	-47.73
CC1=CC(C(=O)[O-])=CC=C1CC(=O)NC1CC[NH+](C(C)C2=CC=CC=C2)CC1	REAL300004491596	0	56	0.0	-85.12	428.97	12.08	-73.04
CC(C1=CC=CC=C1)[NH+]1CCC(NC(=O)CC2=CC(C(=O)[O-])=CS2)CC1	REAL300004491597	0	50	0.0	-82.65	403.81	10.75	-71.90
CC(C1=CC=CC=C1)[NH+]1CCC(NC(=O)CC2=CC=C(C(=O)[O-])C(F)=C2)CC1	REAL300004491598	0	53	0.0	-86.61	416.81	11.64	-74.97
CC(C1=CC=CC=C1)[NH+]1CCC(NC(=O)[C@H]2[C@@H](C(=O)[O-])C2(C)C)CC1	REAL300004491599	0	53	0.0	-67.49	394.26	10.47	-57.02
CC(C1=CC=CC=C1)[NH+]1CCC(NC(=O)C23CCC(C(=O)[O-])(CC2)CC3)CC1	REAL300004491600	0	60	0.0	-76.73	431.16	11.85	-64.88
O=C([O-])C1CCC[N@H+](CC(=O)N2CCCC(C3=NN=C4CCCN43)C2)C1	REAL300004491681	0	53	0.0	-54.33	388.44	9.92	-44.41
O=C([O-])C1CCC[N@@H+](CC(=O)N2CCCC(C3=NN=C4CCCN43)C2)C1	REAL300004491681	1	53	0.0	-58.13	395.16	10.38	-47.75
CCC1(C)OC2=CC=C(NC(=O)C[N@@H+]3CCCC(C(=O)[O-])C3)C=C2O1	REAL300004491879	1	49	0.0	-50.74	371.47	7.94	-42.80
CCC1(C)OC2=CC=C(NC(=O)C[N@H+]3CCCC(C(=O)[O-])C3)C=C2O1	REAL300004491879	1	49	0.0	-55.94	372.26	8.39	-47.55
CC[NH+]1CCN(C2=CC=C(CNC(=O)C3=CC=C(C(=O)[O-])C=C3)C=C2F)CC1	REAL300004491931	0	52	0.0	-76.30	414.87	9.27	-67.03
CC[NH+]1CCN(C2=CC=C(CNC(=O)C3=CC=CC(C(=O)[O-])=C3)C=C2F)CC1	REAL300004491932	0	52	0.0	-87.21	414.88	9.26	-77.95
CC[NH+]1CCN(C2=CC=C(CNC(=O)C3=CC=C(C(=O)[O-])S3)C=C2F)CC1	REAL300004491933	0	49	0.0	-70.57	409.17	8.42	-62.15
CC[NH+]1CCN(C2=CC=C(CNC(=O)C3=CC=CC(C(=O)[O-])=N3)C=C2F)CC1	REAL300004491934	0	51	0.0	-68.32	413.00	7.52	-60.80
CC[NH+]1CCN(C2=CC=C(CNC(=O)C3=CC=NC(C(=O)[O-])=C3)C=C2F)CC1	REAL300004491935	0	51	0.0	-88.61	410.97	7.50	-81.11
CC[NH+]1CCN(C2=CC=C(CNC(=O)C3=CC=C(C(=O)[O-])O3)C=C2F)CC1	REAL300004491936	0	49	0.0	-67.29	401.31	7.64	-59.65
CC[NH+]1CCN(C2=CC=C(CNC(=O)CC3=CC=CC(C(=O)[O-])=C3)C=C2F)CC1	REAL300004491937	0	55	0.0	-89.17	439.55	9.92	-79.25
CC[NH+]1CCN(C2=CC=C(CNC(=O)C3(C(=O)[O-])CC3)C=C2F)CC1	REAL300004491938	0	49	0.0	-65.89	386.03	7.90	-57.99
CC[NH+]1CCN(C2=CC=C(CNC(=O)C3(C(=O)[O-])CC3)C=C2F)CC1	REAL300004491939	0	49	0.0	-65.89	386.03	7.90	-57.99
CC[NH+]1CCN(C2=CC=C(CNC(=O)C3CCCC(C(=O)[O-])C3)C=C2F)CC1	REAL300004491940	0	58	0.0	-87.82	434.47	9.32	-78.50
CC[NH+]1CCN(C2=CC=C(CNC(=O)C3=CC=C(C(=O)[O-])N=C3)C=C2F)CC1	REAL300004491941	0	51	0.0	-76.24	410.76	7.48	-68.76
CC[NH+]1CCN(C2=CC=C(CNC(=O)C3=CC=C(C(=O)[O-])C=N3)C=C2F)CC1	REAL300004491942	0	51	0.0	-68.53	412.28	7.52	-61.01
CC[NH+]1CCN(C2=CC=C(CNC(=O)CC(C)(C)CC(=O)[O-])C=C2F)CC1	REAL300004491943	0	57	0.0	-77.43	424.03	8.69	-68.74
CC[NH+]1CCN(C2=CC=C(CNC(=O)C3=CN=C(C(=O)[O-])C=N3)C=C2F)CC1	REAL300004491944	0	50	0.0	-70.47	407.86	5.66	-64.81
CC[NH+]1CCN(C2=CC=C(CNC(=O)[C@H]3CC[C@H](C(=O)[O-])CC3)C=C2F)CC1	REAL300004491945	0	58	0.0	-76.02	439.68	9.47	-66.55
CC[NH+]1CCN(C2=CC=C(CNC(=O)C3CCC(C(=O)[O-])CC3)C=C2F)CC1	REAL300004491946	0	58	0.0	-77.09	441.01	9.49	-67.60
CC[NH+]1CCN(C2=CC=C(CNC(=O)CC3=CC=C(C(=O)[O-])C=C3)C=C2F)CC1	REAL300004491947	0	55	0.0	-88.65	439.54	9.94	-78.71
CC[NH+]1CCN(C2=CC=C(CNC(=O)CN3C=C(C(=O)[O-])N=N3)C=C2F)CC1	REAL300004491948	0	51	0.0	-90.31	416.70	5.91	-84.40
CC[NH+]1CCN(C2=CC=C(CNC(=O)C3=CC=C(C(=O)[O-])C=C3)C=C2F)CC1	REAL300004491949	0	52	0.0	-76.30	414.87	9.27	-67.03
CC[NH+]1CCN(C2=CC=C(CNC(=O)[C@H]3CC[C@@H](C(=O)[O-])C3)C=C2F)CC1	REAL300004491950	0	55	0.0	-83.53	422.20	8.85	-74.68
CC[NH+]1CCN(C2=CC=C(CNC(=O)C3=CC=CC(CC(=O)[O-])=C3)C=C2F)CC1	REAL300004491951	0	55	0.0	-81.14	437.07	10.02	-71.12
CC[NH+]1CCN(C2=CC=C(CNC(=O)C3=C(CC(=O)[O-])OC=C3)C=C2F)CC1	REAL300004491952	0	52	0.0	-84.96	417.33	8.16	-76.80
CC[NH+]1CCN(C2=CC=C(CNC(=O)C3=CC(C(=O)[O-])=CC=N3)C=C2F)CC1	REAL300004491953	0	51	0.0	-77.35	412.48	7.53	-69.82
CC[NH+]1CCN(C2=CC=C(CNC(=O)C34CC(C(=O)[O-])(C3)C4)C=C2F)CC1	REAL300004491954	0	53	0.0	-75.26	418.12	8.84	-66.42
CC[NH+]1CCN(C2=CC=C(CNC(=O)C3(C(=O)[O-])CCC3)C=C2F)CC1	REAL300004491955	0	52	0.0	-63.88	401.67	8.25	-55.63
CC[NH+]1CCN(C2=CC=C(CNC(=O)C(C)(C)C(=O)[O-])C=C2F)CC1	REAL300004491956	0	51	0.0	-83.26	394.75	8.47	-74.79
CC[NH+]1CCN(C2=CC=C(CNC(=O)CC(C)(C)CC(=O)[O-])C=C2F)CC1	REAL300004491957	0	57	0.0	-77.43	424.03	8.69	-68.74
CC[NH+]1CCN(C2=CC=C(CNC(=O)CCCC(=O)[O-])C=C2F)CC1	REAL300004491958	0	51	0.0	-81.21	401.68	7.87	-73.34
CC[NH+]1CCN(C2=CC=C(CNC(=O)CC(C)CC(=O)[O-])C=C2F)CC1	REAL300004491959	0	54	0.0	-79.70	414.28	8.31	-71.39
CC[NH+]1CCN(C2=CC=C(CNC(=O)C3=NOC(C(=O)[O-])=C3)C=C2F)CC1	REAL300004491960	0	48	0.0	-67.14	395.75	6.82	-60.32
CC[NH+]1CCN(C2=CC=C(CNC(=O)C3(C(=O)[O-])CCCC3)C=C2F)CC1	REAL300004491961	0	55	0.0	-66.11	419.04	8.93	-57.18
CC[NH+]1CCN(C2=CC=C(CNC(=O)C3=C(C)OC(C(=O)[O-])=C3)C=C2F)CC1	REAL300004491962	0	52	0.0	-70.92	418.01	8.42	-62.50
CC[NH+]1CCN(C2=CC=C(CNC(=O)C3=CC(C)=C(C(=O)[O-])O3)C=C2F)CC1	REAL300004491963	0	52	0.0	-67.48	419.23	8.23	-59.25
CC[NH+]1CCN(C2=CC=C(CNC(=O)CN3C=C(C(=O)[O-])C=N3)C=C2F)CC1	REAL300004491964	0	52	0.0	-86.84	421.62	7.40	-79.44
CC[NH+]1CCN(C2=CC=C(CNC(=O)CCSCC(=O)[O-])C=C2F)CC1	REAL300004491965	0	52	0.0	-75.36	424.71	8.45	-66.91
CC[NH+]1CCN(C2=CC=C(CNC(=O)C3=CC=C(C(=O)[O-])C=N3)C=C2F)CC1	REAL300004491966	0	51	0.0	-68.53	412.28	7.52	-61.01
CC[NH+]1CCN(C2=CC=C(CNC(=O)COCC(=O)[O-])C=C2F)CC1	REAL300004491967	0	49	0.0	-83.50	393.81	7.12	-76.38
CC[NH+]1CCN(C2=CC=C(CNC(=O)C3=CC(C(=O)[O-])=NN3C)C=C2F)CC1	REAL300004491968	0	52	0.0	-74.87	417.32	6.92	-67.95
CC[NH+]1CCN(C2=CC=C(CNC(=O)[C@H]3C[C@@H](C)[C@H](C(=O)[O-])O3)C=C2F)CC1	REAL300004491969	0	56	0.0	-82.95	437.24	8.77	-74.18
CC[NH+]1CCN(C2=CC=C(CNC(=O)C(C)(C)CCC(=O)[O-])C=C2F)CC1	REAL300004491970	0	57	0.0	-82.75	432.84	8.81	-73.94
CC[NH+]1CCN(C2=CC=C(CNC(=O)C3=CC=C(CC(=O)[O-])C=C3)C=C2F)CC1	REAL300004491971	0	55	0.0	-75.61	437.06	10.03	-65.58
CC[NH+]1CCN(C2=CC=C(CNC(=O)[C@H]3CC[C@@H](C(=O)[O-])C3)C=C2F)CC1	REAL300004491972	0	55	0.0	-83.53	422.20	8.85	-74.68
CC[NH+]1CCN(C2=CC=C(CNC(=O)C3=CC=C(C)C(C(=O)[O-])=C3)C=C2F)CC1	REAL300004491973	0	55	0.0	-86.90	430.87	9.80	-77.10
CC[NH+]1CCN(C2=CC=C(CNC(=O)C3=CN=CC(C(=O)[O-])=C3)C=C2F)CC1	REAL300004491974	0	51	0.0	-78.72	410.04	7.47	-71.25
CC[NH+]1CCN(C2=CC=C(CNC(=O)CN3C=CC(C(=O)[O-])=N3)C=C2F)CC1	REAL300004491975	0	52	0.0	-97.29	420.96	7.42	-89.87
CC[NH+]1CCN(C2=CC=C(CNC(=O)[C@H]3CC[C@H]3C(=O)[O-])C=C2F)CC1	REAL300004491976	0	52	0.0	-77.85	403.03	8.10	-69.75
CC[NH+]1CCN(C2=CC=C(CNC(=O)[C@H]3CC[C@H]3C(=O)[O-])C=C2F)CC1	REAL300004491977	0	52	0.0	-77.85	403.03	8.10	-69.75
CC[NH+]1CCN(C2=CC=C(CNC(=O)[C@H]3C[C@H]3C(=O)[O-])C=C2F)CC1	REAL300004491978	0	49	0.0	-80.15	389.68	7.69	-72.46
CC[NH+]1CCN(C2=CC=C(CNC(=O)C3=C(C)C=C(C(=O)[O-])O3)C=C2F)CC1	REAL300004491979	0	52	0.0	-67.63	419.12	8.32	-59.31
CCC(C(=O)[O-])C(=O)NCC1=CC=C(N2CC[NH+](CC)CC2)C(F)=C1	REAL300004491980	0	51	0.0	-70.20	399.66	7.70	-62.50
CC[NH+]1CCN(C2=CC=C(CNC(=O)C(C(=O)[O-])C(C)C)C=C2F)CC1	REAL300004491981	0	54	0.0	-70.39	415.74	8.27	-62.12
CC[NH+]1CCN(C2=CC=C(CNC(=O)[C@H]3CCCC[C@H]3C(=O)[O-])C=C2F)CC1	REAL300004491982	0	58	0.0	-85.89	428.26	10.01	-75.88
CC[NH+]1CCN(C2=CC=C(CNC(=O)[C@@H]3C[C@H]3C(=O)[O-])C=C2F)CC1	REAL300004491983	0	49	0.0	-74.63	391.24	7.79	-66.84
CC[NH+]1CCN(C2=CC=C(CNC(=O)C3CC4(CC4C(=O)[O-])C3)C=C2F)CC1	REAL300004491984	0	56	0.0	-88.87	432.82	10.42	-78.45
CC[NH+]1CCN(C2=CC=C(CNC(=O)[C@H]3C[C@@H](C(=O)[O-])C3)C=C2F)CC1	REAL300004491985	0	52	0.0	-79.55	407.00	8.25	-71.30
CC[NH+]1CCN(C2=CC=C(CNC(=O)[C@H]3C[C@]3(C(=O)[O-])C(C)C)C=C2F)CC1	REAL300004491986	0	58	0.0	-90.65	446.62	10.02	-80.63
CC[NH+]1CCN(C2=CC=C(CNC(=O)C3=CC(C(=O)[O-])=CC=C3C)C=C2F)CC1	REAL300004491987	0	55	0.0	-68.54	430.91	9.92	-58.62
CC[NH+]1CCN(C2=CC=C(CNC(=O)C3CC(C)(C(=O)[O-])C3)C=C2F)CC1	REAL300004491988	0	55	0.0	-70.91	424.04	8.66	-62.25
CC[NH+]1CCN(C2=CC=C(CNC(=O)C3=C(C(=O)[O-])SC=C3)C=C2F)CC1	REAL300004491989	0	49	0.0	-88.51	402.66	9.19	-79.32
CC[NH+]1CCN(C2=CC=C(CNC(=O)C3=CC(C(=O)[O-])=NN3)C=C2F)CC1	REAL300004491990	0	49	0.0	-80.63	398.74	5.66	-74.97
CCCC(C(=O)[O-])C(=O)NCC1=CC=C(N2CC[NH+](CC)CC2)C(F)=C1	REAL300004491991	0	54	0.0	-68.45	415.15	8.72	-59.73
CC[NH+]1CCN(C2=CC=C(CNC(=O)C3=CC=C(C(=O)[O-])C=C3C)C=C2F)CC1	REAL300004491992	0	55	0.0	-76.24	430.89	9.92	-66.32
CC[NH+]1CCN(C2=CC=C(CNC(=O)C3=CC=C(C(=O)[O-])N3C)C=C2F)CC1	REAL300004491993	0	53	0.0	-77.04	417.49	8.47	-68.57
CC[NH+]1CCN(C2=CC=C(CNC(=O)C3(C(=O)[O-])CC=CC3)C=C2F)CC1	REAL300004491994	0	53	0.0	-65.83	411.34	8.79	-57.04
CC[NH+]1CCN(C2=CC=C(CNC(=O)C3=C(C(=O)[O-])C(C)=NN3)C=C2F)CC1	REAL300004491995	0	52	0.0	-82.86	410.43	7.06	-75.80
CC[NH+]1CCN(C2=CC=C(CNC(=O)CC3(CC(=O)[O-])CC3)C=C2F)CC1	REAL300004491996	0	55	0.0	-77.16	426.43	9.00	-68.16
CC[NH+]1CCN(C2=CC=C(CNC(=O)C3=CSC(C(=O)[O-])=N3)C=C2F)CC1	REAL300004491997	0	48	0.0	-65.68	404.55	6.39	-59.29
CC[NH+]1CCN(C2=CC=C(CNC(=O)C(OC)C(=O)[O-])C=C2F)CC1	REAL300004491998	0	49	0.0	-66.73	390.23	7.00	-59.73
CC[NH+]1CCN(C2=CC=C(CNC(=O)[C@@]3(C)C[C@H]3C(=O)[O-])C=C2F)CC1	REAL300004491999	0	52	0.0	-90.21	408.48	8.71	-81.50
CC[NH+]1CCN(C2=CC=C(CNC(=O)C34CC(C(=O)[O-])(C3)CO4)C=C2F)CC1	REAL300004492000	0	54	0.0	-71.89	425.43	6.76	-65.13
CC[NH+]1CCN(C2=CC=C(CNC(=O)C(C)C(=O)[O-])C=C2F)CC1	REAL300004492001	0	48	0.0	-81.20	375.88	7.91	-73.29
CC[NH+]1CCN(C2=CC=C(CNC(=O)C3(C(=O)[O-])CC3C)C=C2F)CC1	REAL300004492002	0	52	0.0	-65.68	401.36	8.52	-57.16
CC[NH+]1CCN(C2=CC=C(CNC(=O)C3=C(C(=O)[O-])C=NN3C)C=C2F)CC1	REAL300004492003	0	52	0.0	-75.97	420.85	6.67	-69.30
CC[NH+]1CCN(C2=CC=C(CNC(=O)C3=CC=CC(C(=O)[O-])=C3C)C=C2F)CC1	REAL300004492004	0	55	0.0	-84.13	425.04	9.81	-74.32
C=C1CCC1(C(=O)[O-])C(=O)NCC1=CC=C(N2CC[NH+](CC)CC2)C(F)=C1	REAL300004492005	0	53	0.0	-69.82	415.07	8.72	-61.10
CC[NH+]1CCN(C2=CC=C(CNC(=O)C3=CC(C(=O)[O-])=CS3)C=C2F)CC1	REAL300004492006	0	49	0.0	-82.14	408.10	8.25	-73.89
CC[NH+]1CCN(C2=CC=C(CNC(=O)[C@@]3(C(C)C)C[C@H]3C(=O)[O-])C=C2F)CC1	REAL300004492007	0	58	0.0	-84.86	442.53	9.39	-75.47
CC[NH+]1CCN(C2=CC=C(CNC(=O)[C@H]3[C@@H](C(=O)[O-])C3(C)C)C=C2F)CC1	REAL300004492008	0	55	0.0	-82.83	421.57	8.79	-74.04
O=C([O-])C1=CC=C(C(=O)NCCC[NH+]2CCN(C3=CC=CC(Cl)=C3)CC2)O1	REAL300004492009	0	49	0.0	-71.89	408.09	7.95	-63.94
O=C([O-])C1(C(=O)NCCC[NH+]2CCN(C3=CC=CC(Cl)=C3)CC2)CC1	REAL300004492010	0	49	0.0	-61.26	392.82	8.20	-53.06
O=C([O-])C1(C(=O)NCCC[NH+]2CCN(C3=CC=CC(Cl)=C3)CC2)CC1	REAL300004492011	0	49	0.0	-61.26	392.82	8.20	-53.06
CC(C)(CC(=O)[O-])CC(=O)NCCC[NH+]1CCN(C2=CC=CC(Cl)=C2)CC1	REAL300004492012	0	57	0.0	-81.75	430.82	8.98	-72.77
O=C([O-])[C@@H]1CC[C@H](C(=O)NCCC[NH+]2CCN(C3=CC=CC(Cl)=C3)CC2)C1	REAL300004492013	0	55	0.0	-87.87	430.15	9.10	-78.77
O=C([O-])C12CC(C(=O)NCCC[NH+]3CCN(C4=CC=CC(Cl)=C4)CC3)(C1)C2	REAL300004492014	0	53	0.0	-81.76	424.89	9.13	-72.63
O=C([O-])C1(C(=O)NCCC[NH+]2CCN(C3=CC=CC(Cl)=C3)CC2)CCC1	REAL300004492015	0	52	0.0	-63.88	408.46	8.53	-55.35
CC(C)(C(=O)[O-])C(=O)NCCC[NH+]1CCN(C2=CC=CC(Cl)=C2)CC1	REAL300004492016	0	51	0.0	-86.08	401.54	8.77	-77.31
CC(C)(CC(=O)[O-])CC(=O)NCCC[NH+]1CCN(C2=CC=CC(Cl)=C2)CC1	REAL300004492017	0	57	0.0	-81.75	430.82	8.98	-72.77
O=C([O-])CCCC(=O)NCCC[NH+]1CCN(C2=CC=CC(Cl)=C2)CC1	REAL300004492018	0	51	0.0	-84.87	408.46	8.16	-76.71
CC(CC(=O)[O-])CC(=O)NCCC[NH+]1CCN(C2=CC=CC(Cl)=C2)CC1	REAL300004492019	0	54	0.0	-83.72	421.07	8.60	-75.12
O=C([O-])C1=CC(C(=O)NCCC[NH+]2CCN(C3=CC=CC(Cl)=C3)CC2)=NO1	REAL300004492020	0	48	0.0	-72.46	402.53	7.12	-65.34
O=C([O-])C1(C(=O)NCCC[NH+]2CCN(C3=CC=CC(Cl)=C3)CC2)CCCC1	REAL300004492021	0	55	0.0	-65.86	423.47	9.17	-56.69
O=C([O-])CSCCC(=O)NCCC[NH+]1CCN(C2=CC=CC(Cl)=C2)CC1	REAL300004492022	0	52	0.0	-80.84	431.49	8.75	-72.09
O=C([O-])COCC(=O)NCCC[NH+]1CCN(C2=CC=CC(Cl)=C2)CC1	REAL300004492023	0	49	0.0	-87.11	400.59	7.41	-79.70
CC(C)(CCC(=O)[O-])C(=O)NCCC[NH+]1CCN(C2=CC=CC(Cl)=C2)CC1	REAL300004492024	0	57	0.0	-87.46	439.63	9.11	-78.35
O=C([O-])[C@@H]1CC[C@H](C(=O)NCCC[NH+]2CCN(C3=CC=CC(Cl)=C3)CC2)C1	REAL300004492025	0	55	0.0	-87.87	430.15	9.10	-78.77
O=C([O-])[C@@H]1CC[C@@H]1C(=O)NCCC[NH+]1CCN(C2=CC=CC(Cl)=C2)CC1	REAL300004492026	0	52	0.0	-70.44	409.01	8.40	-62.04
O=C([O-])[C@@H]1CC[C@@H]1C(=O)NCCC[NH+]1CCN(C2=CC=CC(Cl)=C2)CC1	REAL300004492027	0	52	0.0	-70.44	409.01	8.40	-62.04
O=C([O-])[C@@H]1C[C@@H]1C(=O)NCCC[NH+]1CCN(C2=CC=CC(Cl)=C2)CC1	REAL300004492028	0	49	0.0	-70.98	396.47	7.98	-63.00
CCC(C(=O)[O-])C(=O)NCCC[NH+]1CCN(C2=CC=CC(Cl)=C2)CC1	REAL300004492029	0	51	0.0	-65.87	406.45	7.99	-57.88
CC(C)C(C(=O)[O-])C(=O)NCCC[NH+]1CCN(C2=CC=CC(Cl)=C2)CC1	REAL300004492030	0	54	0.0	-66.56	422.52	8.56	-58.00
O=C([O-])[C@@H]1C[C@H]1C(=O)NCCC[NH+]1CCN(C2=CC=CC(Cl)=C2)CC1	REAL300004492031	0	49	0.0	-78.50	398.03	8.08	-70.42
O=C([O-])[C@H]1C[C@@H](C(=O)NCCC[NH+]2CCN(C3=CC=CC(Cl)=C3)CC2)C1	REAL300004492032	0	52	0.0	-85.31	413.40	8.54	-76.77
CC1(C(=O)[O-])CC(C(=O)NCCC[NH+]2CCN(C3=CC=CC(Cl)=C3)CC2)C1	REAL300004492033	0	55	0.0	-75.73	430.83	8.96	-66.77
O=C([O-])C1=NNC(C(=O)NCCC[NH+]2CCN(C3=CC=CC(Cl)=C3)CC2)=C1	REAL300004492034	0	49	0.0	-88.66	405.53	5.97	-82.69
CCCC(C(=O)[O-])C(=O)NCCC[NH+]1CCN(C2=CC=CC(Cl)=C2)CC1	REAL300004492035	0	54	0.0	-66.16	427.95	8.77	-57.39
O=C([O-])C1(C(=O)NCCC[NH+]2CCN(C3=CC=CC(Cl)=C3)CC2)CC=CC1	REAL300004492036	0	53	0.0	-66.51	418.13	9.09	-57.42
O=C([O-])CC1(CC(=O)NCCC[NH+]2CCN(C3=CC=CC(Cl)=C3)CC2)CC1	REAL300004492037	0	55	0.0	-75.42	433.21	9.29	-66.13
COC(C(=O)[O-])C(=O)NCCC[NH+]1CCN(C2=CC=CC(Cl)=C2)CC1	REAL300004492038	0	49	0.0	-67.24	397.04	7.29	-59.95
C[C@]1(C(=O)NCCC[NH+]2CCN(C3=CC=CC(Cl)=C3)CC2)C[C@H]1C(=O)[O-]	REAL300004492039	0	52	0.0	-88.45	410.24	9.58	-78.87
CC(C(=O)[O-])C(=O)NCCC[NH+]1CCN(C2=CC=CC(Cl)=C2)CC1	REAL300004492040	0	48	0.0	-83.96	384.31	8.19	-75.77
CC1CC1(C(=O)[O-])C(=O)NCCC[NH+]1CCN(C2=CC=CC(Cl)=C2)CC1	REAL300004492041	0	52	0.0	-61.88	410.79	8.64	-53.24
C=C1CCC1(C(=O)[O-])C(=O)NCCC[NH+]1CCN(C2=CC=CC(Cl)=C2)CC1	REAL300004492042	0	53	0.0	-65.55	423.05	8.93	-56.62
CC1(C)[C@H](C(=O)[O-])[C@@H]1C(=O)NCCC[NH+]1CCN(C2=CC=CC(Cl)=C2)CC1	REAL300004492043	0	55	0.0	-75.47	428.97	9.15	-66.32
O=C([O-])C1=CC=C(C(=O)NCC2CC[NH+](CC3=CC=CC=C3Cl)CC2)C=C1	REAL300004492044	0	50	0.0	-76.75	406.22	11.52	-65.23
O=C([O-])C1=CC=CC(C(=O)NCC2CC[NH+](CC3=CC=CC=C3Cl)CC2)=C1	REAL300004492045	0	50	0.0	-88.73	406.23	11.51	-77.22
O=C([O-])C1=CC=C(C(=O)NCC2CC[NH+](CC3=CC=CC=C3Cl)CC2)S1	REAL300004492046	0	47	0.0	-69.00	400.37	10.60	-58.40
O=C([O-])C1=CC=CC(C(=O)NCC2CC[NH+](CC3=CC=CC=C3Cl)CC2)=N1	REAL300004492047	0	49	0.0	-61.75	403.90	9.75	-52.00
O=C([O-])C1=CC(C(=O)NCC2CC[NH+](CC3=CC=CC=C3Cl)CC2)=CC=N1	REAL300004492048	0	49	0.0	-90.57	402.32	9.74	-80.83
O=C([O-])C1=CC=C(C(=O)NCC2CC[NH+](CC3=CC=CC=C3Cl)CC2)O1	REAL300004492049	0	47	0.0	-63.13	392.66	9.90	-53.23
O=C([O-])C1(C(=O)NCC2CC[NH+](CC3=CC=CC=C3Cl)CC2)CC1	REAL300004492050	0	47	0.0	-56.55	378.85	10.07	-46.48
O=C([O-])C1(C(=O)NCC2CC[NH+](CC3=CC=CC=C3Cl)CC2)CC1	REAL300004492051	0	47	0.0	-56.55	378.85	10.07	-46.48
O=C([O-])C1CCCC(C(=O)NCC2CC[NH+](CC3=CC=CC=C3Cl)CC2)C1	REAL300004492052	0	56	0.0	-87.74	425.71	11.61	-76.13
O=C([O-])C1=CC=C(C(=O)NCC2CC[NH+](CC3=CC=CC=C3Cl)CC2)C=N1	REAL300004492053	0	49	0.0	-75.79	401.99	9.76	-66.03
O=C([O-])C1=CC=C(C(=O)NCC2CC[NH+](CC3=CC=CC=C3Cl)CC2)N=C1	REAL300004492054	0	49	0.0	-66.60	403.49	9.70	-56.90
CC(C)(CC(=O)[O-])CC(=O)NCC1CC[NH+](CC2=CC=CC=C2Cl)CC1	REAL300004492055	0	55	0.0	-76.25	415.24	10.87	-65.38
O=C([O-])C1=CN=C(C(=O)NCC2CC[NH+](CC3=CC=CC=C3Cl)CC2)C=N1	REAL300004492056	0	48	0.0	-68.88	399.22	7.92	-60.96
O=C([O-])[C@H]1CC[C@H](C(=O)NCC2CC[NH+](CC3=CC=CC=C3Cl)CC2)CC1	REAL300004492057	0	56	0.0	-75.42	431.01	11.71	-63.71
O=C([O-])C1CCC(C(=O)NCC2CC[NH+](CC3=CC=CC=C3Cl)CC2)CC1	REAL300004492058	0	56	0.0	-81.43	424.50	11.57	-69.86
O=C([O-])C1=CN(CC(=O)NCC2CC[NH+](CC3=CC=CC=C3Cl)CC2)N=N1	REAL300004492059	0	49	0.0	-90.54	408.04	8.17	-82.37
O=C([O-])C1=CC=C(C(=O)NCC2CC[NH+](CC3=CC=CC=C3Cl)CC2)C=C1	REAL300004492060	0	50	0.0	-76.75	406.22	11.52	-65.23
O=C([O-])[C@@H]1CC[C@H](C(=O)NCC2CC[NH+](CC3=CC=CC=C3Cl)CC2)C1	REAL300004492061	0	53	0.0	-82.56	413.95	11.06	-71.50
O=C([O-])CC1=C(C(=O)NCC2CC[NH+](CC3=CC=CC=C3Cl)CC2)C=CO1	REAL300004492062	0	50	0.0	-81.45	408.68	10.42	-71.03
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O=C([O-])C1(C(=O)NCC2CC[NH+](CC3=CC=CC=C3Cl)CC2)CCC1	REAL300004492065	0	50	0.0	-58.66	392.88	10.43	-48.23
CC(C)(C(=O)[O-])C(=O)NCC1CC[NH+](CC2=CC=CC=C2Cl)CC1	REAL300004492066	0	49	0.0	-82.16	385.96	10.64	-71.52
CC(C)(CC(=O)[O-])CC(=O)NCC1CC[NH+](CC2=CC=CC=C2Cl)CC1	REAL300004492067	0	55	0.0	-76.25	415.24	10.87	-65.38
O=C([O-])CCCC(=O)NCC1CC[NH+](CC2=CC=CC=C2Cl)CC1	REAL300004492068	0	49	0.0	-79.94	392.88	10.04	-69.90
CC(CC(=O)[O-])CC(=O)NCC1CC[NH+](CC2=CC=CC=C2Cl)CC1	REAL300004492069	0	52	0.0	-78.63	405.49	10.49	-68.14
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CC(C)[N@H+]1CCOC(CN2CCN(C(=O)CC3=CC=CC(C(=O)[O-])=C3)CC2)C1	REAL300004492246	1	59	0.0	-84.31	434.14	8.39	-75.92
CC(C)[N@@H+]1CCOC(CN2CCN(C(=O)C3(C(=O)[O-])CC3)CC2)C1	REAL300004492247	0	53	0.0	-71.93	382.54	5.85	-66.08
CC(C)[N@H+]1CCOC(CN2CCN(C(=O)C3(C(=O)[O-])CC3)CC2)C1	REAL300004492247	1	53	0.0	-68.08	381.08	5.87	-62.21
CC(C)[N@@H+]1CCOC(CN2CCN(C(=O)C3(C(=O)[O-])CC3)CC2)C1	REAL300004492248	0	53	0.0	-71.93	382.54	5.85	-66.08
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CC(C)[N@@H+]1CCOC(CN2CCN(C(=O)C3CCCC(C(=O)[O-])C3)CC2)C1	REAL300004492249	0	62	0.0	-86.51	424.71	7.50	-79.01
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CC(C)[N@H+]1CCOC(CN2CCN(C(=O)C3=CC=C(C(=O)[O-])C=N3)CC2)C1	REAL300004492251	1	55	0.0	-66.37	404.09	6.36	-60.01
CC(C)[N@@H+]1CCOC(CN2CCN(C(=O)CC(C)(C)CC(=O)[O-])CC2)C1	REAL300004492252	0	61	0.0	-74.39	425.35	7.23	-67.16
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CC(C)[N@H+]1CCOC(CN2CCN(C(=O)C3=CC=C(C(=O)[O-])C=C3F)CC2)C1	REAL300004492253	1	56	0.0	-72.10	417.05	7.48	-64.62
CC(C)[N@@H+]1CCOC(CN2CCN(C(=O)C3=CN=C(C(=O)[O-])C=N3)CC2)C1	REAL300004492254	0	54	0.0	-68.27	398.84	4.53	-63.74
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CC(C)[N@@H+]1CCOC(CN2CCN(C(=O)[C@H]3CC[C@H](C(=O)[O-])CC3)CC2)C1	REAL300004492255	0	62	0.0	-73.43	432.37	7.62	-65.81
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CC(C)[N@@H+]1CCOC(CN2CCN(C(=O)C3CCC(C(=O)[O-])CC3)CC2)C1	REAL300004492256	0	62	0.0	-85.09	423.55	7.43	-77.66
CC(C)[N@H+]1CCOC(CN2CCN(C(=O)C3CCC(C(=O)[O-])CC3)CC2)C1	REAL300004492256	1	62	0.0	-84.54	422.37	7.35	-77.19
CC(C)[N@@H+]1CCOC(CN2CCN(C(=O)CC3=CC=C(C(=O)[O-])C=C3)CC2)C1	REAL300004492257	0	59	0.0	-84.94	440.85	8.48	-76.46
CC(C)[N@H+]1CCOC(CN2CCN(C(=O)CC3=CC=C(C(=O)[O-])C=C3)CC2)C1	REAL300004492257	1	59	0.0	-87.00	434.14	8.39	-78.61
CC(C)[N@@H+]1CCOC(CN2CCN(C(=O)CN3C=C(C(=O)[O-])N=N3)CC2)C1	REAL300004492258	0	55	0.0	-88.22	410.62	4.27	-83.95
CC(C)[N@H+]1CCOC(CN2CCN(C(=O)CN3C=C(C(=O)[O-])N=N3)CC2)C1	REAL300004492258	1	55	0.0	-87.93	409.97	4.19	-83.74
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CC(C)[N@H+]1CCOC(CN2CCN(C(=O)C3=CC=C(C(=O)[O-])C=C3)CC2)C1	REAL300004492260	1	56	0.0	-73.53	407.56	7.31	-66.22
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CC(C)[N@@H+]1CCOC(CN2CCN(C(=O)C3=C(CC(=O)[O-])OC=C3)CC2)C1	REAL300004492263	0	56	0.0	-73.22	411.20	6.35	-66.87
CC(C)[N@H+]1CCOC(CN2CCN(C(=O)C3=C(CC(=O)[O-])OC=C3)CC2)C1	REAL300004492263	1	56	0.0	-85.60	399.54	6.11	-79.49
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CC(C)[N@H+]1CCOC(CN2CCN(C(=O)C3=CC(C(=O)[O-])=CC=N3)CC2)C1	REAL300004492265	1	55	0.0	-76.37	404.28	6.37	-70.00
CC(C)[N@@H+]1CCOC(CN2CCN(C(=O)C34CC(C(=O)[O-])(C3)C4)CC2)C1	REAL300004492266	0	57	0.0	-73.15	406.92	7.00	-66.15
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CC(C)[N@@H+]1CCOC(CN2CCN(C(=O)C3(C(=O)[O-])CCC3)CC2)C1	REAL300004492267	0	56	0.0	-67.40	397.11	6.34	-61.06
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CC(C)[N@@H+]1CCOC(CN2CCN(C(=O)C(C)(C)C(=O)[O-])CC2)C1	REAL300004492268	0	55	0.0	-83.31	379.68	6.27	-77.04
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CC(C)[N@H+]1CCOC(CN2CCN(C(=O)CC3CCC(C(=O)[O-])CC3)CC2)C1	REAL300004492269	1	65	0.0	-82.67	454.25	8.66	-74.01
CC(C)[N@@H+]1CCOC(CN2CCN(C(=O)C34CCC(C(=O)[O-])(CC3)C4)CC2)C1	REAL300004492270	0	63	0.0	-82.03	442.37	7.86	-74.17
CC(C)[N@H+]1CCOC(CN2CCN(C(=O)C34CCC(C(=O)[O-])(CC3)C4)CC2)C1	REAL300004492270	1	63	0.0	-83.69	435.66	7.77	-75.92
CC(C)[N@@H+]1CCOC(CN2CCN(C(=O)CC(C)(C)CC(=O)[O-])CC2)C1	REAL300004492271	0	61	0.0	-74.39	425.35	7.23	-67.16
CC(C)[N@H+]1CCOC(CN2CCN(C(=O)CC(C)(C)CC(=O)[O-])CC2)C1	REAL300004492271	1	61	0.0	-75.60	418.63	7.16	-68.44
CC(C)[N@@H+]1CCOC(CN2CCN(C(=O)CCCC(=O)[O-])CC2)C1	REAL300004492272	0	55	0.0	-78.51	403.00	6.40	-72.11
CC(C)[N@H+]1CCOC(CN2CCN(C(=O)CCCC(=O)[O-])CC2)C1	REAL300004492272	1	55	0.0	-79.86	396.27	6.32	-73.54
CC(CC(=O)[O-])CC(=O)N1CCN(CC2C[N@@H+](C(C)C)CCO2)CC1	REAL300004492273	0	58	0.0	-78.50	408.88	6.77	-71.73
CC(CC(=O)[O-])CC(=O)N1CCN(CC2C[N@H+](C(C)C)CCO2)CC1	REAL300004492273	1	58	0.0	-76.80	415.61	6.85	-69.95
CC(C)[N@@H+]1CCOC(CN2CCN(C(=O)C3=NOC(C(=O)[O-])=C3)CC2)C1	REAL300004492274	0	52	0.0	-65.77	386.50	5.45	-60.32
CC(C)[N@H+]1CCOC(CN2CCN(C(=O)C3=NOC(C(=O)[O-])=C3)CC2)C1	REAL300004492274	1	52	0.0	-65.75	387.68	5.54	-60.21
CC(C)[N@@H+]1CCOC(CN2CCN(C(=O)C3(C(=O)[O-])CCCC3)CC2)C1	REAL300004492275	0	59	0.0	-71.15	403.66	6.61	-64.54
CC(C)[N@H+]1CCOC(CN2CCN(C(=O)C3(C(=O)[O-])CCCC3)CC2)C1	REAL300004492275	1	59	0.0	-64.34	404.48	6.69	-57.65
CC1=C(C(=O)N2CCN(CC3C[N@H+](C(C)C)CCO3)CC2)C=C(C(=O)[O-])O1	REAL300004492276	0	56	0.0	-71.50	412.31	6.57	-64.93
CC1=C(C(=O)N2CCN(CC3C[N@@H+](C(C)C)CCO3)CC2)C=C(C(=O)[O-])O1	REAL300004492276	1	56	0.0	-69.75	401.47	6.27	-63.48
CC1=C(C(=O)[O-])OC(C(=O)N2CCN(CC3C[N@H+](C(C)C)CCO3)CC2)=C1	REAL300004492277	0	56	0.0	-65.70	409.96	6.53	-59.17
CC1=C(C(=O)[O-])OC(C(=O)N2CCN(CC3C[N@@H+](C(C)C)CCO3)CC2)=C1	REAL300004492277	1	56	0.0	-65.28	411.09	6.67	-58.61
CC(C)[N@@H+]1CCOC(CN2CCN(C(=O)CN3C=C(C(=O)[O-])C=N3)CC2)C1	REAL300004492278	0	56	0.0	-84.38	415.54	5.76	-78.62
CC(C)[N@H+]1CCOC(CN2CCN(C(=O)CN3C=C(C(=O)[O-])C=N3)CC2)C1	REAL300004492278	1	56	0.0	-84.66	416.18	5.77	-78.89
CC(C)[N@@H+]1CCOC(CN2CCN(C(=O)C3=CC=C(C=CC(=O)[O-])O3)CC2)C1	REAL300004492279	0	57	0.0	-67.17	425.14	7.16	-60.01
CC(C)[N@H+]1CCOC(CN2CCN(C(=O)C3=CC=C(C=CC(=O)[O-])O3)CC2)C1	REAL300004492279	1	57	0.0	-66.75	426.28	7.31	-59.44
CC(C)[N@@H+]1CCOC(CN2CCN(C(=O)C3(C(=O)[O-])CC4(CCC4)C3)CC2)C1	REAL300004492280	0	63	0.0	-69.03	435.76	7.98	-61.05
CC(C)[N@H+]1CCOC(CN2CCN(C(=O)C3(C(=O)[O-])CC4(CCC4)C3)CC2)C1	REAL300004492280	1	63	0.0	-72.16	439.65	7.97	-64.19
CC(C)[N@@H+]1CCOC(CN2CCN(C(=O)CCSCC(=O)[O-])CC2)C1	REAL300004492281	0	56	0.0	-72.56	426.03	6.99	-65.57
CC(C)[N@H+]1CCOC(CN2CCN(C(=O)CCSCC(=O)[O-])CC2)C1	REAL300004492281	1	56	0.0	-73.15	419.29	6.91	-66.24
CC(C)[N@@H+]1CCOC(CN2CCN(C(=O)C3=CC=C(C(=O)[O-])C=N3)CC2)C1	REAL300004492282	0	55	0.0	-66.53	403.63	6.35	-60.18
CC(C)[N@H+]1CCOC(CN2CCN(C(=O)C3=CC=C(C(=O)[O-])C=N3)CC2)C1	REAL300004492282	1	55	0.0	-66.37	404.09	6.36	-60.01
CC(C)[N@@H+]1CCOC(CN2CCN(C(=O)COCC(=O)[O-])CC2)C1	REAL300004492283	0	53	0.0	-81.09	395.13	5.67	-75.42
CC(C)[N@H+]1CCOC(CN2CCN(C(=O)COCC(=O)[O-])CC2)C1	REAL300004492283	1	53	0.0	-82.57	388.40	5.60	-76.97
CC(C)[N@@H+]1CCOC(CN2CCN(C(=O)C3=CC(C(=O)[O-])=NN3C)CC2)C1	REAL300004492284	0	56	0.0	-73.40	407.45	5.01	-68.39
CC(C)[N@H+]1CCOC(CN2CCN(C(=O)C3=CC(C(=O)[O-])=NN3C)CC2)C1	REAL300004492284	1	56	0.0	-73.92	398.14	4.74	-69.18
CC(C)[N@@H+]1CCOC(CN2CCN(C(=O)[C@H]3C[C@@H](C)[C@H](C(=O)[O-])O3)CC2)C1	REAL300004492285	0	60	0.0	-78.66	428.05	7.06	-71.60
CC(C)[N@H+]1CCOC(CN2CCN(C(=O)[C@H]3C[C@@H](C)[C@H](C(=O)[O-])O3)CC2)C1	REAL300004492285	1	60	0.0	-81.90	428.15	7.04	-74.86
CC(C)[N@@H+]1CCOC(CN2CCN(C(=O)C(C)(C)CCC(=O)[O-])CC2)C1	REAL300004492286	0	61	0.0	-80.59	426.34	6.77	-73.82
CC(C)[N@H+]1CCOC(CN2CCN(C(=O)C(C)(C)CCC(=O)[O-])CC2)C1	REAL300004492286	1	61	0.0	-82.47	419.63	6.69	-75.78
CC(C)[N@@H+]1CCOC(CN2CCN(C(=O)C3=CC=C(CC(=O)[O-])C=C3)CC2)C1	REAL300004492287	0	59	0.0	-70.36	436.67	8.17	-62.19
CC(C)[N@H+]1CCOC(CN2CCN(C(=O)C3=CC=C(CC(=O)[O-])C=C3)CC2)C1	REAL300004492287	1	59	0.0	-69.87	428.82	8.05	-61.82
CC(C)[N@@H+]1CCOC(CN2CCN(C(=O)C=CC3=CC(C(=O)[O-])=CO3)CC2)C1	REAL300004492288	0	57	0.0	-75.51	434.11	7.21	-68.30
CC(C)[N@H+]1CCOC(CN2CCN(C(=O)C=CC3=CC(C(=O)[O-])=CO3)CC2)C1	REAL300004492288	1	57	0.0	-75.90	427.41	7.13	-68.77
CC(C)[N@@H+]1CCOC(CN2CCN(C(=O)C=CC3=CC=C(C(=O)[O-])O3)CC2)C1	REAL300004492289	0	57	0.0	-72.11	435.67	7.58	-64.53
CC(C)[N@H+]1CCOC(CN2CCN(C(=O)C=CC3=CC=C(C(=O)[O-])O3)CC2)C1	REAL300004492289	1	57	0.0	-71.32	428.97	7.49	-63.83
CC(C)[N@@H+]1CCOC(CN2CCN(C(=O)[C@H]3CC[C@@H](C(=O)[O-])C3)CC2)C1	REAL300004492290	0	59	0.0	-81.94	420.94	7.16	-74.78
CC(C)[N@H+]1CCOC(CN2CCN(C(=O)[C@H]3CC[C@@H](C(=O)[O-])C3)CC2)C1	REAL300004492290	1	59	0.0	-83.83	414.38	7.09	-76.74
CC1=CC=C(C(=O)N2CCN(CC3C[N@H+](C(C)C)CCO3)CC2)C=C1C(=O)[O-]	REAL300004492291	0	59	0.0	-80.95	424.07	7.83	-73.12
CC1=CC=C(C(=O)N2CCN(CC3C[N@@H+](C(C)C)CCO3)CC2)C=C1C(=O)[O-]	REAL300004492291	1	59	0.0	-83.66	422.72	7.77	-75.89
CC(C)[N@@H+]1CCOC(CN2CCN(C(=O)C3=CN=CC(C(=O)[O-])=C3)CC2)C1	REAL300004492292	0	55	0.0	-65.86	409.34	5.62	-60.24
CC(C)[N@H+]1CCOC(CN2CCN(C(=O)C3=CN=CC(C(=O)[O-])=C3)CC2)C1	REAL300004492292	1	55	0.0	-76.84	400.59	5.30	-71.54
CC1=NC=C(C(=O)[O-])C=C1C(=O)N1CCN(CC2C[N@H+](C(C)C)CCO2)CC1	REAL300004492293	0	58	0.0	-68.08	421.86	6.12	-61.96
CC1=NC=C(C(=O)[O-])C=C1C(=O)N1CCN(CC2C[N@@H+](C(C)C)CCO2)CC1	REAL300004492293	1	58	0.0	-67.65	423.54	6.21	-61.44
CC(C)[N@@H+]1CCOC(CN2CCN(C(=O)CN3C=CC(C(=O)[O-])=N3)CC2)C1	REAL300004492294	0	56	0.0	-97.62	414.88	5.79	-91.83
CC(C)[N@H+]1CCOC(CN2CCN(C(=O)CN3C=CC(C(=O)[O-])=N3)CC2)C1	REAL300004492294	1	56	0.0	-95.30	415.51	5.79	-89.51
CC(C)[N@@H+]1CCOC(CN2CCN(C(=O)[C@H]3CC[C@H]3C(=O)[O-])CC2)C1	REAL300004492295	0	56	0.0	-86.71	395.21	6.63	-80.08
CC(C)[N@H+]1CCOC(CN2CCN(C(=O)[C@H]3CC[C@H]3C(=O)[O-])CC2)C1	REAL300004492295	1	56	0.0	-84.59	394.30	7.17	-77.42
CC(C)[N@@H+]1CCOC(CN2CCN(C(=O)[C@H]3CC[C@@H](CCC(=O)[O-])O3)CC2)C1	REAL300004492296	0	63	0.0	-86.32	448.79	7.42	-78.90
CC(C)[N@H+]1CCOC(CN2CCN(C(=O)[C@H]3CC[C@@H](CCC(=O)[O-])O3)CC2)C1	REAL300004492296	1	63	0.0	-85.67	440.37	7.23	-78.44
CC(C)[N@@H+]1CCOC(CN2CCN(C(=O)CC[C@@H]3C[C@H](C(=O)[O-])CO3)CC2)C1	REAL300004492297	0	63	0.0	-75.72	458.37	6.63	-69.09
CC(C)[N@H+]1CCOC(CN2CCN(C(=O)CC[C@@H]3C[C@H](C(=O)[O-])CO3)CC2)C1	REAL300004492297	1	63	0.0	-77.05	441.96	6.26	-70.79
CC(C)[N@@H+]1CCOC(CN2CCN(C(=O)[C@H]3CC[C@H]3C(=O)[O-])CC2)C1	REAL300004492298	0	56	0.0	-86.71	395.21	6.63	-80.08
CC(C)[N@H+]1CCOC(CN2CCN(C(=O)[C@H]3CC[C@H]3C(=O)[O-])CC2)C1	REAL300004492298	1	56	0.0	-84.59	394.30	7.17	-77.42
CC(C)[N@@H+]1CCOC(CN2CCN(C(=O)[C@H]3C[C@H]3C(=O)[O-])CC2)C1	REAL300004492299	0	53	0.0	-87.36	381.64	6.59	-80.77
CC(C)[N@H+]1CCOC(CN2CCN(C(=O)[C@H]3C[C@H]3C(=O)[O-])CC2)C1	REAL300004492299	1	53	0.0	-81.32	380.24	6.36	-74.96
CC1=C(C(=O)N2CCN(CC3C[N@H+](C(C)C)CCO3)CC2)OC(C(=O)[O-])=C1	REAL300004492300	0	56	0.0	-65.83	409.76	6.60	-59.23
CC1=C(C(=O)N2CCN(CC3C[N@@H+](C(C)C)CCO3)CC2)OC(C(=O)[O-])=C1	REAL300004492300	1	56	0.0	-65.34	410.95	6.79	-58.55
CCC(C(=O)[O-])C(=O)N1CCN(CC2C[N@@H+](C(C)C)CCO2)CC1	REAL300004492301	0	55	0.0	-70.05	392.42	6.01	-64.04
CCC(C(=O)[O-])C(=O)N1CCN(CC2C[N@H+](C(C)C)CCO2)CC1	REAL300004492301	1	55	0.0	-61.79	388.77	5.91	-55.88
CC(C)C(C(=O)[O-])C(=O)N1CCN(CC2C[N@@H+](C(C)C)CCO2)CC1	REAL300004492302	0	58	0.0	-70.17	411.31	6.45	-63.72
CC(C)C(C(=O)[O-])C(=O)N1CCN(CC2C[N@H+](C(C)C)CCO2)CC1	REAL300004492302	1	58	0.0	-70.92	408.94	6.48	-64.44
CC(C)[N@@H+]1CCOC(CN2CCN(C(=O)[C@H]3CCCC[C@H]3C(=O)[O-])CC2)C1	REAL300004492303	0	62	0.0	-80.73	421.72	7.82	-72.91
CC(C)[N@H+]1CCOC(CN2CCN(C(=O)[C@H]3CCCC[C@H]3C(=O)[O-])CC2)C1	REAL300004492303	1	62	0.0	-78.84	420.55	8.16	-70.68
CC(C)N1CCOC(CN2CCN(C(=O)C[N@@H+]3CCCC(C(=O)[O-])C3)CC2)C1	REAL300004492304	1	64	0.0	-46.79	445.84	5.44	-41.35
CC(C)N1CCOC(CN2CCN(C(=O)C[N@H+]3CCCC(C(=O)[O-])C3)CC2)C1	REAL300004492304	1	64	0.0	-43.52	438.35	5.00	-38.52
CC(C)[N@@H+]1CCOC(CN2CCN(C(=O)[C@@H]3C[C@H]3C(=O)[O-])CC2)C1	REAL300004492305	0	53	0.0	-74.15	392.03	6.29	-67.86
CC(C)[N@H+]1CCOC(CN2CCN(C(=O)[C@@H]3C[C@H]3C(=O)[O-])CC2)C1	REAL300004492305	1	53	0.0	-73.62	392.19	6.25	-67.37
CC(C)[N@@H+]1CCOC(CN2CCN(C(=O)C3CC4(CC4C(=O)[O-])C3)CC2)C1	REAL300004492306	0	60	0.0	-67.35	430.28	7.95	-59.40
CC(C)[N@H+]1CCOC(CN2CCN(C(=O)C3CC4(CC4C(=O)[O-])C3)CC2)C1	REAL300004492306	1	60	0.0	-69.14	430.16	7.90	-61.24
CC(C)[N@@H+]1CCOC(CN2CCN(C(=O)[C@H]3C[C@@H](C(=O)[O-])C3)CC2)C1	REAL300004492307	0	56	0.0	-79.99	407.54	6.74	-73.25
CC(C)[N@H+]1CCOC(CN2CCN(C(=O)[C@H]3C[C@@H](C(=O)[O-])C3)CC2)C1	REAL300004492307	1	56	0.0	-78.20	400.46	6.64	-71.56
CC(C)[N@@H+]1CCOC(CN2CCN(C(=O)[C@H]3C[C@]3(C(=O)[O-])C(C)C)CC2)C1	REAL300004492308	0	62	0.0	-86.96	439.48	8.69	-78.27
CC(C)[N@H+]1CCOC(CN2CCN(C(=O)[C@H]3C[C@]3(C(=O)[O-])C(C)C)CC2)C1	REAL300004492308	1	62	0.0	-90.72	439.44	8.72	-82.00
CC1=CC=C(C(=O)[O-])C=C1C(=O)N1CCN(CC2C[N@H+](C(C)C)CCO2)CC1	REAL300004492309	0	59	0.0	-72.45	426.65	7.94	-64.51
CC1=CC=C(C(=O)[O-])C=C1C(=O)N1CCN(CC2C[N@@H+](C(C)C)CCO2)CC1	REAL300004492309	1	59	0.0	-73.06	417.92	7.73	-65.33
CC(C)[N@@H+]1CCOC(CN2CCN(C(=O)C3CC(C)(C(=O)[O-])C3)CC2)C1	REAL300004492310	0	59	0.0	-79.50	426.59	7.17	-72.33
CC(C)[N@H+]1CCOC(CN2CCN(C(=O)C3CC(C)(C(=O)[O-])C3)CC2)C1	REAL300004492310	1	59	0.0	-69.14	417.62	7.06	-62.08
CC(C)[N@@H+]1CCOC(CN2CCN(C(=O)C3=C(C(=O)[O-])SC=C3)CC2)C1	REAL300004492311	0	53	0.0	-81.64	396.73	7.21	-74.43
CC(C)[N@H+]1CCOC(CN2CCN(C(=O)C3=C(C(=O)[O-])SC=C3)CC2)C1	REAL300004492311	1	53	0.0	-81.47	398.69	7.30	-74.17
CC(C)[N@@H+]1CCOC(CN2CCN(C(=O)C3=CC(C(=O)[O-])=NN3)CC2)C1	REAL300004492312	0	53	0.0	-78.11	389.42	4.11	-74.00
CC(C)[N@H+]1CCOC(CN2CCN(C(=O)C3=CC(C(=O)[O-])=NN3)CC2)C1	REAL300004492312	1	53	0.0	-78.21	380.08	3.93	-74.28
CC1=C(C(=O)[O-])C=NC=C1C(=O)N1CCN(CC2C[N@H+](C(C)C)CCO2)CC1	REAL300004492313	0	58	0.0	-70.87	416.44	5.94	-64.93
CC1=C(C(=O)[O-])C=NC=C1C(=O)N1CCN(CC2C[N@@H+](C(C)C)CCO2)CC1	REAL300004492313	1	58	0.0	-71.07	418.17	6.06	-65.01
CCCC(C(=O)[O-])C(=O)N1CCN(CC2C[N@@H+](C(C)C)CCO2)CC1	REAL300004492314	0	58	0.0	-62.77	411.22	6.73	-56.04
CCCC(C(=O)[O-])C(=O)N1CCN(CC2C[N@H+](C(C)C)CCO2)CC1	REAL300004492314	1	58	0.0	-69.13	418.25	6.79	-62.34
CC1=CC(C(=O)[O-])=CC=C1C(=O)N1CCN(CC2C[N@H+](C(C)C)CCO2)CC1	REAL300004492315	0	59	0.0	-73.42	426.62	7.93	-65.49
CC1=CC(C(=O)[O-])=CC=C1C(=O)N1CCN(CC2C[N@@H+](C(C)C)CCO2)CC1	REAL300004492315	1	59	0.0	-73.72	417.73	7.73	-65.99
CC(C)[N@@H+]1CCOC(CN2CCN(C(=O)C3CC4(CC(C(=O)[O-])C4)C3)CC2)C1	REAL300004492316	0	63	0.0	-75.97	456.33	8.59	-67.38
CC(C)[N@H+]1CCOC(CN2CCN(C(=O)C3CC4(CC(C(=O)[O-])C4)C3)CC2)C1	REAL300004492316	1	63	0.0	-76.41	455.77	8.56	-67.85
CC(C)[N@@H+]1CCOC(CN2CCN(C(=O)C3=CC=C(C(=O)[O-])N3C)CC2)C1	REAL300004492317	0	57	0.0	-74.57	407.83	6.54	-68.03
CC(C)[N@H+]1CCOC(CN2CCN(C(=O)C3=CC=C(C(=O)[O-])N3C)CC2)C1	REAL300004492317	1	57	0.0	-74.62	409.19	6.59	-68.03
CC(C)[N@@H+]1CCOC(CN2CCN(C(=O)C3(C(=O)[O-])CC=CC3)CC2)C1	REAL300004492318	0	57	0.0	-70.91	404.23	6.74	-64.17
CC(C)[N@H+]1CCOC(CN2CCN(C(=O)C3(C(=O)[O-])CC=CC3)CC2)C1	REAL300004492318	1	57	0.0	-62.12	386.11	6.30	-55.82
CC1=NNC(C(=O)N2CCN(CC3C[N@H+](C(C)C)CCO3)CC2)=C1C(=O)[O-]	REAL300004492319	0	56	0.0	-72.76	410.89	4.23	-68.53
CC1=NNC(C(=O)N2CCN(CC3C[N@@H+](C(C)C)CCO3)CC2)=C1C(=O)[O-]	REAL300004492319	1	56	0.0	-80.46	394.37	5.23	-75.23
CC1=C(C(=O)[O-])C(C(=O)N2CCN(CC3C[N@H+](C(C)C)CCO3)CC2)=NN1	REAL300004492319	1	56	0.0	-85.37	403.59	5.83	-79.54
CC1=C(C(=O)[O-])C(C(=O)N2CCN(CC3C[N@@H+](C(C)C)CCO3)CC2)=NN1	REAL300004492319	1	56	0.0	-84.95	404.16	5.88	-79.07
CC(C)[N@@H+]1CCOC(CN2CCN(C(=O)CC3(CC(=O)[O-])CC3)CC2)C1	REAL300004492320	0	59	0.0	-74.77	420.30	7.40	-67.37
CC(C)[N@H+]1CCOC(CN2CCN(C(=O)CC3(CC(=O)[O-])CC3)CC2)C1	REAL300004492320	1	59	0.0	-70.48	421.18	7.43	-63.05
CC(C)[N@@H+]1CCOC(CN2CCN(C(=O)C3=CSC(C(=O)[O-])=N3)CC2)C1	REAL300004492321	0	52	0.0	-62.21	395.63	5.30	-56.91
CC(C)[N@H+]1CCOC(CN2CCN(C(=O)C3=CSC(C(=O)[O-])=N3)CC2)C1	REAL300004492321	1	52	0.0	-62.36	395.85	5.32	-57.04
COC(C(=O)[O-])C(=O)N1CCN(CC2C[N@@H+](C(C)C)CCO2)CC1	REAL300004492322	0	53	0.0	-69.66	379.62	5.02	-64.64
COC(C(=O)[O-])C(=O)N1CCN(CC2C[N@H+](C(C)C)CCO2)CC1	REAL300004492322	1	53	0.0	-70.62	387.95	5.12	-65.50
CC(C)[N@@H+]1CCOC(CN2CCN(C(=O)[C@@]3(C)C[C@H]3C(=O)[O-])CC2)C1	REAL300004492323	0	56	0.0	-71.24	406.29	6.39	-64.85
CC(C)[N@H+]1CCOC(CN2CCN(C(=O)[C@@]3(C)C[C@H]3C(=O)[O-])CC2)C1	REAL300004492323	1	56	0.0	-69.76	399.81	6.31	-63.45
CC1=C(C(=O)N2CCN(CC3C[N@H+](C(C)C)CCO3)CC2)C=C(C(=O)[O-])S1	REAL300004492324	0	56	0.0	-70.74	419.54	7.17	-63.57
CC1=C(C(=O)N2CCN(CC3C[N@@H+](C(C)C)CCO3)CC2)C=C(C(=O)[O-])S1	REAL300004492324	1	56	0.0	-71.97	413.30	7.04	-64.93
CC(C)[N@@H+]1CCOC(CN2CCN(C(=O)C34CC(C(=O)[O-])(C3)CO4)CC2)C1	REAL300004492325	0	58	0.0	-70.52	416.63	5.47	-65.05
CC(C)[N@H+]1CCOC(CN2CCN(C(=O)C34CC(C(=O)[O-])(C3)CO4)CC2)C1	REAL300004492325	1	58	0.0	-70.63	417.50	5.45	-65.18
CC(C)[N@@H+]1CCOC(CN2CCN(C(=O)C(C)C(=O)[O-])CC2)C1	REAL300004492326	0	52	0.0	-79.34	375.53	6.09	-73.25
CC(C)[N@H+]1CCOC(CN2CCN(C(=O)C(C)C(=O)[O-])CC2)C1	REAL300004492326	1	52	0.0	-69.05	372.65	5.23	-63.82
CC(C)[N@@H+]1CCOC(CN2CCN(C(=O)C3(C(=O)[O-])CC3C)CC2)C1	REAL300004492327	0	56	0.0	-65.53	401.40	6.39	-59.14
CC(C)[N@H+]1CCOC(CN2CCN(C(=O)C3(C(=O)[O-])CC3C)CC2)C1	REAL300004492327	1	56	0.0	-66.44	397.24	6.47	-59.97
CC(C)[N@@H+]1CCOC(CN2CCN(C(=O)C3(C(=O)[O-])CC4(CCC4)C3)CC2)C1	REAL300004492328	0	63	0.0	-69.03	435.76	7.98	-61.05
CC(C)[N@H+]1CCOC(CN2CCN(C(=O)C3(C(=O)[O-])CC4(CCC4)C3)CC2)C1	REAL300004492328	1	63	0.0	-72.16	439.65	7.97	-64.19
CC(C)[N@@H+]1CCOC(CN2CCN(C(=O)C3=C(C(=O)[O-])C=NN3C)CC2)C1	REAL300004492329	0	56	0.0	-82.78	415.40	4.99	-77.79
CC(C)[N@H+]1CCOC(CN2CCN(C(=O)C3=C(C(=O)[O-])C=NN3C)CC2)C1	REAL300004492329	1	56	0.0	-75.75	416.08	5.02	-70.73
CC1=C(C(=O)[O-])C=CC=C1C(=O)N1CCN(CC2C[N@H+](C(C)C)CCO2)CC1	REAL300004492330	0	59	0.0	-77.08	421.00	7.82	-69.26
CC1=C(C(=O)[O-])C=CC=C1C(=O)N1CCN(CC2C[N@@H+](C(C)C)CCO2)CC1	REAL300004492330	1	59	0.0	-77.28	422.79	7.93	-69.35
C=C1CCC1(C(=O)[O-])C(=O)N1CCN(CC2C[N@H+](C(C)C)CCO2)CC1	REAL300004492331	0	57	0.0	-68.75	397.80	6.46	-62.29
C=C1CCC1(C(=O)[O-])C(=O)N1CCN(CC2C[N@@H+](C(C)C)CCO2)CC1	REAL300004492331	1	57	0.0	-68.37	397.87	6.45	-61.92
CC(C)[N@@H+]1CCOC(CN2CCN(C(=O)C3=CC(C(=O)[O-])=CS3)CC2)C1	REAL300004492332	0	53	0.0	-79.12	399.92	6.31	-72.81
CC(C)[N@H+]1CCOC(CN2CCN(C(=O)C3=CC(C(=O)[O-])=CS3)CC2)C1	REAL300004492332	1	53	0.0	-83.91	389.32	6.04	-77.87
CC(C)[N@@H+]1CCOC(CN2CCN(C(=O)[C@@H]3[C@H]4CC[C@H](O4)[C@@H]3C(=O)[O-])CC2)C1	REAL300004492333	0	61	0.0	-85.33	428.08	6.41	-78.92
CC(C)[N@H+]1CCOC(CN2CCN(C(=O)[C@@H]3[C@H]4CC[C@H](O4)[C@@H]3C(=O)[O-])CC2)C1	REAL300004492333	1	61	0.0	-85.38	418.70	5.92	-79.46
CC(C)[N@@H+]1CCOC(CN2CCN(C(=O)[C@@]3(C(C)C)C[C@H]3C(=O)[O-])CC2)C1	REAL300004492334	0	62	0.0	-70.71	439.15	7.42	-63.29
CC(C)[N@H+]1CCOC(CN2CCN(C(=O)[C@@]3(C(C)C)C[C@H]3C(=O)[O-])CC2)C1	REAL300004492334	1	62	0.0	-90.12	430.62	7.43	-82.69
CC(C)[N@@H+]1CCOC(CN2CCN(C(=O)CC3=CC(C(=O)[O-])=CS3)CC2)C1	REAL300004492335	0	56	0.0	-83.00	425.02	7.49	-75.51
CC(C)[N@H+]1CCOC(CN2CCN(C(=O)CC3=CC(C(=O)[O-])=CS3)CC2)C1	REAL300004492335	1	56	0.0	-85.19	425.65	7.49	-77.70
CC(C)[N@@H+]1CCOC(CN2CCN(C(=O)[C@H]3[C@@H](C(=O)[O-])C3(C)C)CC2)C1	REAL300004492336	0	59	0.0	-78.62	423.01	7.34	-71.28
CC(C)[N@H+]1CCOC(CN2CCN(C(=O)[C@H]3[C@@H](C(=O)[O-])C3(C)C)CC2)C1	REAL300004492336	1	59	0.0	-81.47	421.39	7.22	-74.25
C[NH+]1CCN(C2=CC=C(C(F)(F)F)C=C2CNC(=O)C2(C(=O)[O-])CC2)CC1	REAL300004492337	0	49	0.0	-50.12	396.98	8.38	-41.74
C[NH+]1CCN(C2=CC=C(C(F)(F)F)C=C2CNC(=O)C2(C(=O)[O-])CC2)CC1	REAL300004492338	0	49	0.0	-50.12	396.98	8.38	-41.74
C[NH+]1CCN(C2=CC=C(C(F)(F)F)C=C2CNC(=O)C2(C(=O)[O-])CCC2)CC1	REAL300004492339	0	52	0.0	-69.73	415.23	8.82	-60.91
C[NH+]1CCN(C2=CC=C(C(F)(F)F)C=C2CNC(=O)C(C)(C)C(=O)[O-])CC1	REAL300004492340	0	51	0.0	-80.03	408.32	9.04	-70.99
C[NH+]1CCN(C2=CC=C(C(F)(F)F)C=C2CNC(=O)CCCC(=O)[O-])CC1	REAL300004492341	0	51	0.0	-79.76	415.24	8.45	-71.31
C[NH+]1CCN(C2=CC=C(C(F)(F)F)C=C2CNC(=O)COCC(=O)[O-])CC1	REAL300004492342	0	49	0.0	-81.54	407.37	7.69	-73.85
C[NH+]1CCN(C2=CC=C(C(F)(F)F)C=C2CNC(=O)[C@H]2CC[C@H]2C(=O)[O-])CC1	REAL300004492343	0	52	0.0	-53.01	411.43	9.25	-43.76
C[NH+]1CCN(C2=CC=C(C(F)(F)F)C=C2CNC(=O)[C@H]2CC[C@H]2C(=O)[O-])CC1	REAL300004492344	0	52	0.0	-53.01	411.43	9.25	-43.76
C[NH+]1CCN(C2=CC=C(C(F)(F)F)C=C2CNC(=O)[C@H]2C[C@H]2C(=O)[O-])CC1	REAL300004492345	0	49	0.0	-87.85	402.71	8.33	-79.52
CCC(C(=O)[O-])C(=O)NCC1=CC(C(F)(F)F)=CC=C1N1CC[NH+](C)CC1	REAL300004492346	0	51	0.0	-47.66	406.03	8.30	-39.36
C[NH+]1CCN(C2=CC=C(C(F)(F)F)C=C2CNC(=O)[C@@H]2C[C@H]2C(=O)[O-])CC1	REAL300004492347	0	49	0.0	-76.43	405.21	8.35	-68.08
C[NH+]1CCN(C2=CC=C(C(F)(F)F)C=C2CNC(=O)[C@H]2C[C@@H](C(=O)[O-])C2)CC1	REAL300004492348	0	52	0.0	-84.87	420.54	8.83	-76.04
COC(C(=O)[O-])C(=O)NCC1=CC(C(F)(F)F)=CC=C1N1CC[NH+](C)CC1	REAL300004492349	0	49	0.0	-53.85	404.39	7.54	-46.31
C[NH+]1CCN(C2=CC=C(C(F)(F)F)C=C2CNC(=O)[C@@]2(C)C[C@H]2C(=O)[O-])CC1	REAL300004492350	0	52	0.0	-78.37	418.54	9.21	-69.16
CC(C(=O)[O-])C(=O)NCC1=CC(C(F)(F)F)=CC=C1N1CC[NH+](C)CC1	REAL300004492351	0	48	0.0	-77.19	391.09	8.47	-68.72
CC1CC1(C(=O)[O-])C(=O)NCC1=CC(C(F)(F)F)=CC=C1N1CC[NH+](C)CC1	REAL300004492352	0	52	0.0	-63.61	417.88	8.93	-54.68
CC1=CC(C(C)(O)CNC(=O)C[N@@H+]2CCCC(C(=O)[O-])C2)=C(C)O1	REAL300004492523	0	50	0.0	-50.87	378.95	5.00	-45.87
CC1=CC(C(C)(O)CNC(=O)C[N@H+]2CCCC(C(=O)[O-])C2)=C(C)O1	REAL300004492523	1	50	0.0	-51.31	378.69	5.00	-46.31
CC1C[N@H+](C)CCC1N(C)C(=O)C1=CC=CC(OCC(=O)[O-])=C1	REAL300004492641	0	47	0.0	-79.20	343.23	8.80	-70.40
CC1C[N@@H+](C)CCC1N(C)C(=O)C1=CC=CC(OCC(=O)[O-])=C1	REAL300004492641	1	47	0.0	-91.52	342.45	8.96	-82.56
CCOC1=CC(C(=O)N(C)C2CC[N@H+](C)CC2C)=CC=C1OCC(=O)[O-]	REAL300004492642	0	54	0.0	-83.92	407.54	9.99	-73.93
CCOC1=CC(C(=O)N(C)C2CC[N@@H+](C)CC2C)=CC=C1OCC(=O)[O-]	REAL300004492642	1	54	0.0	-85.74	391.39	9.43	-76.31
CC1C[N@H+](C)CCC1N(C)C(=O)CCC1=CC=C(C(=O)[O-])C=C1	REAL300004492643	0	49	0.0	-80.84	375.49	10.93	-69.91
CC1C[N@@H+](C)CCC1N(C)C(=O)CCC1=CC=C(C(=O)[O-])C=C1	REAL300004492643	1	49	0.0	-81.47	367.87	10.49	-70.98
CC1C[N@H+](C)CCC1N(C)C(=O)C=CC1=CC=C(C(=O)[O-])C=C1	REAL300004492644	0	47	0.0	-81.09	363.13	10.61	-70.48
CC1C[N@@H+](C)CCC1N(C)C(=O)C=CC1=CC=C(C(=O)[O-])C=C1	REAL300004492644	1	47	0.0	-80.50	343.73	9.98	-70.52
CC1C[N@H+](C)CCC1N(C)C(=O)CNS(=O)(=O)C1=CC=C(C(=O)[O-])C=C1	REAL300004492645	0	51	0.0	-79.46	400.53	5.34	-74.12
CC1C[N@@H+](C)CCC1N(C)C(=O)CNS(=O)(=O)C1=CC=C(C(=O)[O-])C=C1	REAL300004492645	1	51	0.0	-70.89	388.06	5.07	-65.82
CC1C[N@H+](C)CCC1N(C)C(=O)C1=CC(C(=O)[O-])=CC([N+](=O)[O-])=C1	REAL300004492646	0	45	0.0	-66.62	353.61	9.69	-56.93
CC1C[N@@H+](C)CCC1N(C)C(=O)C1=CC(C(=O)[O-])=CC([N+](=O)[O-])=C1	REAL300004492646	1	45	0.0	-56.88	335.22	9.04	-47.84
CC1C[N@H+](C)CCC1N(C)C(=O)C1=CC(C(=O)[O-])=CC([N+](=O)[O-])=C1	REAL300004492647	0	45	0.0	-66.62	353.61	9.69	-56.93
CC1C[N@@H+](C)CCC1N(C)C(=O)C1=CC(C(=O)[O-])=CC([N+](=O)[O-])=C1	REAL300004492647	1	45	0.0	-56.88	335.22	9.04	-47.84
CC1=C(C(=O)[O-])C=NN1C1=CC=C(C(=O)N(C)C2CC[N@@H+](C)CC2C)C=C1	REAL300004492648	0	53	0.0	-83.58	400.40	10.59	-72.99
CC1=C(C(=O)[O-])C=NN1C1=CC=C(C(=O)N(C)C2CC[N@H+](C)CC2C)C=C1	REAL300004492648	1	53	0.0	-79.90	392.07	10.64	-69.26
CC1C[N@H+](C)CCC1N(C)C(=O)CCC1=CC=CC=C1C(=O)[O-]	REAL300004492649	0	49	0.0	-77.33	359.28	10.22	-67.11
CC1C[N@@H+](C)CCC1N(C)C(=O)CCC1=CC=CC=C1C(=O)[O-]	REAL300004492649	1	49	0.0	-65.97	345.95	9.97	-56.00
CC1=CC(C(=O)N(C)C2CC[N@@H+](C)CC2C)=CC(C)=C1OCC(=O)[O-]	REAL300004492650	0	53	0.0	-79.67	402.99	10.90	-68.77
CC1=CC(C(=O)N(C)C2CC[N@H+](C)CC2C)=CC(C)=C1OCC(=O)[O-]	REAL300004492650	1	53	0.0	-78.21	392.25	10.90	-67.31
CC1C[N@H+](C)CCC1N(C)C(=O)CC1=CC=CC(C(=O)[O-])=C1	REAL300004492651	0	46	0.0	-83.60	344.87	10.06	-73.54
CC1C[N@@H+](C)CCC1N(C)C(=O)CC1=CC=CC(C(=O)[O-])=C1	REAL300004492651	1	46	0.0	-85.16	346.47	9.68	-75.48
CC1C[N@H+](C)CCC1N(C)C(=O)C1=CC=C(C(=O)[O-])C=C1F	REAL300004492652	0	43	0.0	-80.16	322.62	8.66	-71.50
CC1C[N@@H+](C)CCC1N(C)C(=O)C1=CC=C(C(=O)[O-])C=C1F	REAL300004492652	1	43	0.0	-77.85	334.36	9.13	-68.72
CC1C[N@H+](C)CCC1N(C)C(=O)CC1=CC=C(C(=O)[O-])C=C1	REAL300004492653	0	46	0.0	-87.26	346.48	9.68	-77.58
CC1C[N@@H+](C)CCC1N(C)C(=O)CC1=CC=C(C(=O)[O-])C=C1	REAL300004492653	1	46	0.0	-73.22	334.05	9.41	-63.81
CC1=NC(C(=O)N(C)C2CC[N@@H+](C)CC2C)=CC=C1C(=O)[O-]	REAL300004492654	0	45	0.0	-70.04	330.72	8.75	-61.29
CC1=NC(C(=O)N(C)C2CC[N@H+](C)CC2C)=CC=C1C(=O)[O-]	REAL300004492654	1	45	0.0	-70.66	327.28	8.57	-62.09
CC1C[N@H+](C)CCC1N(C)C(=O)C1=CC(Br)=CC(C(=O)[O-])=C1	REAL300004492655	0	43	0.0	-76.71	333.71	9.16	-67.55
CC1C[N@@H+](C)CCC1N(C)C(=O)C1=CC(Br)=CC(C(=O)[O-])=C1	REAL300004492655	1	43	0.0	-68.45	328.37	8.98	-59.47
CC1C[N@H+](C)CCC1N(C)C(=O)C1=CC=CC(CC(=O)[O-])=C1	REAL300004492656	0	46	0.0	-75.42	334.33	9.29	-66.13
CC1C[N@@H+](C)CCC1N(C)C(=O)C1=CC=CC(CC(=O)[O-])=C1	REAL300004492656	1	46	0.0	-89.37	333.55	9.46	-79.91
CC1=COC(CC(=O)[O-])=C1C(=O)N(C)C1CC[N@@H+](C)CC1C	REAL300004492657	0	46	0.0	-81.64	356.82	8.86	-72.78
CC1=COC(CC(=O)[O-])=C1C(=O)N(C)C1CC[N@H+](C)CC1C	REAL300004492657	1	46	0.0	-69.01	337.44	8.19	-60.82
CC1C[N@H+](C)CCC1N(C)C(=O)CC1CCC(C(=O)[O-])CC1	REAL300004492658	0	52	0.0	-72.71	358.27	9.67	-63.04
CC1C[N@@H+](C)CCC1N(C)C(=O)CC1CCC(C(=O)[O-])CC1	REAL300004492658	1	52	0.0	-73.84	358.24	9.67	-64.17
CC1C[N@H+](C)CCC1N(C)C(=O)C1=CC=NC2=C(C(=O)[O-])C=NN21	REAL300004492659	0	45	0.0	-84.48	336.83	8.77	-75.71
CC1C[N@@H+](C)CCC1N(C)C(=O)C1=CC=NC2=C(C(=O)[O-])C=NN21	REAL300004492659	1	45	0.0	-88.88	337.36	7.41	-81.47
CC1C[N@H+](C)CCC1N(C)C(=O)C1=C(CC(=O)[O-])C2=CC=CC=C2N1	REAL300004492660	0	50	0.0	-81.23	377.37	9.30	-71.93
CC1C[N@@H+](C)CCC1N(C)C(=O)C1=C(CC(=O)[O-])C2=CC=CC=C2N1	REAL300004492660	1	50	0.0	-55.05	362.48	9.01	-46.04
CC1C[N@H+](C)CCC1N(C)C(=O)CC1CCCC2=CC=C(C(=O)[O-])C=C21	REAL300004492661	0	56	0.0	-76.29	399.26	12.27	-64.02
CC1C[N@@H+](C)CCC1N(C)C(=O)CC1CCCC2=CC=C(C(=O)[O-])C=C21	REAL300004492661	1	56	0.0	-75.21	387.78	11.67	-63.54
CC1C[N@H+](C)CCC1N(C)C(=O)C1=CC=C(C=CC(=O)[O-])O1	REAL300004492662	0	44	0.0	-70.46	333.61	8.50	-61.96
CC1C[N@@H+](C)CCC1N(C)C(=O)C1=CC=C(C=CC(=O)[O-])O1	REAL300004492662	1	44	0.0	-71.24	346.30	9.11	-62.13
CC1C[N@H+](C)CCC1N(C)C(=O)C1=CC=C(OCC(=O)[O-])C=C1	REAL300004492663	0	47	0.0	-78.33	356.44	9.32	-69.01
CC1C[N@@H+](C)CCC1N(C)C(=O)C1=CC=C(OCC(=O)[O-])C=C1	REAL300004492663	1	47	0.0	-75.85	348.13	9.37	-66.48
CC1C[N@H+](C)CCC1N(C)C(=O)C1=CC=C(CC(=O)[O-])C=C1	REAL300004492664	0	46	0.0	-75.35	347.62	9.81	-65.54
CC1C[N@@H+](C)CCC1N(C)C(=O)C1=CC=C(CC(=O)[O-])C=C1	REAL300004492664	1	46	0.0	-64.82	329.21	9.15	-55.67
CC1C[N@H+](C)CCC1N(C)C(=O)C1=CC=C(C=CC(=O)[O-])C=C1	REAL300004492665	0	47	0.0	-79.92	357.53	10.32	-69.60
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CC1C[N@@H+](C)CCC1N(C)C(=O)C=CC1=CC(C(=O)[O-])=CO1	REAL300004492666	1	44	0.0	-76.87	335.24	8.29	-68.58
CC1C[N@H+](C)CCC1N(C)C(=O)COCC1=C(C(=O)[O-])N=CO1	REAL300004492667	0	46	0.0	-88.21	354.59	4.75	-83.46
CC1C[N@@H+](C)CCC1N(C)C(=O)COCC1=C(C(=O)[O-])N=CO1	REAL300004492667	1	46	0.0	-85.62	349.91	4.66	-80.96
CC1C[N@H+](C)CCC1N(C)C(=O)C=CC1=CC=C(C(=O)[O-])O1	REAL300004492668	0	44	0.0	-65.06	329.85	8.50	-56.56
CC1C[N@@H+](C)CCC1N(C)C(=O)C=CC1=CC=C(C(=O)[O-])O1	REAL300004492668	1	44	0.0	-73.83	336.86	8.64	-65.19
CC1=CC=C(C(=O)N(C)C2CC[N@@H+](C)CC2C)C=C1C(=O)[O-]	REAL300004492669	0	46	0.0	-100.22	325.19	9.01	-91.21
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CC1=NC=C(C(=O)[O-])C=C1C(=O)N(C)C1CC[N@@H+](C)CC1C	REAL300004492670	0	45	0.0	-69.61	341.81	7.95	-61.66
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CC1C[N@@H+](C)CCC1N(C)C(=O)CCCN1C=CC(C(=O)[O-])=N1	REAL300004492671	1	49	0.0	-93.40	366.83	8.44	-84.96
CC1C[N@H+](C)CCC1N(C)C(=O)[C@H]1CC[C@@H](CCC(=O)[O-])O1	REAL300004492672	0	50	0.0	-82.63	360.58	9.15	-73.48
CC1C[N@@H+](C)CCC1N(C)C(=O)[C@H]1CC[C@@H](CCC(=O)[O-])O1	REAL300004492672	1	50	0.0	-85.75	362.72	8.79	-76.96
CC1C[N@H+](C)CCC1N(C)C(=O)CC[C@@H]1C[C@H](C(=O)[O-])CO1	REAL300004492673	0	50	0.0	-74.83	363.02	8.19	-66.64
CC1C[N@@H+](C)CCC1N(C)C(=O)CC[C@@H]1C[C@H](C(=O)[O-])CO1	REAL300004492673	1	50	0.0	-74.49	351.97	7.60	-66.89
CC1C[N@H+](C)CCC1N(C)C(=O)[C@@H]1C2C=CC(CC2)[C@@H]1C(=O)[O-]	REAL300004492674	0	51	0.0	-76.07	331.78	9.77	-66.30
CC1C[N@@H+](C)CCC1N(C)C(=O)[C@@H]1C2C=CC(CC2)[C@@H]1C(=O)[O-]	REAL300004492674	1	51	0.0	-55.41	327.32	9.83	-45.58
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CC1C[N@@H+](C)CCC1N(C)C(=O)CN1C=C(C(=O)[O-])C2=CC=CC=C21	REAL300004492677	1	50	0.0	-87.61	367.89	10.83	-76.78
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CC1=C(C(=O)[O-])C=NC=C1C(=O)N(C)C1CC[N@@H+](C)CC1C	REAL300004492679	0	45	0.0	-77.08	328.41	7.29	-69.79
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CC1C[N@@H+](C)CCC1N(C)C(=O)C1=CC=C(C(=O)[O-])C=C1Cl	REAL300004492681	1	43	0.0	-76.56	343.22	9.55	-67.01
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CC1C[N@H+](C)CCC1N(C)C(=O)C1=CC=C(CCC(=O)[O-])C=C1	REAL300004492684	0	49	0.0	-77.37	369.02	10.61	-66.76
CC1C[N@@H+](C)CCC1N(C)C(=O)C1=CC=C(CCC(=O)[O-])C=C1	REAL300004492684	1	49	0.0	-75.35	360.65	10.67	-64.68
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CC1C[N@@H+](C)CCC1N(C)C(=O)C1CC2(C1)C(C(=O)[O-])C2(F)F	REAL300004492685	1	47	0.0	-67.35	341.63	9.14	-58.21
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CC1C[N@H+](C)CCC1N(C)C(=O)C1=CC2=C(SC(C(=O)[O-])=C2)S1	REAL300004492687	0	43	0.0	-82.12	344.39	9.42	-72.70
CC1C[N@@H+](C)CCC1N(C)C(=O)C1=CC2=C(SC(C(=O)[O-])=C2)S1	REAL300004492687	1	43	0.0	-86.22	340.77	9.26	-76.96
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CC1C[N@H+](C)CCC1N(C)C(=O)C1=CC2=C(C(=O)[O-])C=CC=C2S1	REAL300004492689	0	46	0.0	-89.60	349.75	10.15	-79.45
CC1C[N@@H+](C)CCC1N(C)C(=O)C1=CC2=C(C(=O)[O-])C=CC=C2S1	REAL300004492689	1	46	0.0	-96.70	346.15	9.96	-86.74
CC1C[N@H+](C)CCC1N(C)C(=O)CCC1=CC=CN=C1C(=O)[O-]	REAL300004492690	0	48	0.0	-78.63	352.78	8.94	-69.69
CC1C[N@@H+](C)CCC1N(C)C(=O)CCC1=CC=CN=C1C(=O)[O-]	REAL300004492690	1	48	0.0	-56.27	341.95	8.20	-48.07
CC1C[N@H+](C)CCC1N(C)C(=O)/C=C/C1=CC=C(C(=O)[O-])C=C1	REAL300004492691	0	47	0.0	-81.12	363.12	10.62	-70.50
CC1C[N@@H+](C)CCC1N(C)C(=O)/C=C/C1=CC=C(C(=O)[O-])C=C1	REAL300004492691	1	47	0.0	-81.02	363.13	10.62	-70.40
CC1C[N@H+](C)CCC1N(C)C(=O)C1=CC2=C(N1)C(C(=O)[O-])=CS2	REAL300004492692	0	44	0.0	-68.07	336.86	8.45	-59.62
CC1C[N@@H+](C)CCC1N(C)C(=O)C1=CC2=C(N1)C(C(=O)[O-])=CS2	REAL300004492692	1	44	0.0	-71.05	350.09	8.73	-62.32
CC1C[N@H+](C)CCC1N(C)C(=O)C1=CC2=C(C=C(C(=O)[O-])S2)N1	REAL300004492693	0	44	0.0	-80.97	342.68	8.41	-72.56
CC1C[N@@H+](C)CCC1N(C)C(=O)C1=CC2=C(C=C(C(=O)[O-])S2)N1	REAL300004492693	1	44	0.0	-80.41	350.29	8.84	-71.57
CC1C[N@H+](C)CCC1N(C)C(=O)C1=CC2=C(N1)C(C(=O)[O-])=CO2	REAL300004492694	0	44	0.0	-72.13	332.16	7.75	-64.38
CC1C[N@@H+](C)CCC1N(C)C(=O)C1=CC2=C(N1)C(C(=O)[O-])=CO2	REAL300004492694	1	44	0.0	-72.44	341.43	7.86	-64.58
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CC1C[N@H+](C)CCC1N(C)C(=O)C=CC1=CC=C(C(=O)[O-])N=C1	REAL300004492696	0	46	0.0	-72.66	339.55	8.11	-64.55
CC1C[N@@H+](C)CCC1N(C)C(=O)C=CC1=CC=C(C(=O)[O-])N=C1	REAL300004492696	1	46	0.0	-72.49	339.67	8.16	-64.33
CC1C[N@H+](C)CCC1N(C)C(=O)[C@@H]1[C@H]2CC[C@H](O2)[C@@H]1C(=O)[O-]	REAL300004492697	0	48	0.0	-68.69	331.00	8.22	-60.47
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C[N@H+]1C2CCC1CN(C(=O)C1=CC(C(=O)[O-])=CC([N+](=O)[O-])=C1)CC2	REAL300004492710	1	43	0.0	-56.03	330.67	8.78	-47.25
CC1=C(C(=O)[O-])C=NN1C1=CC=C(C(=O)N2CCC3CCC(C2)[N@@H+]3C)C=C1	REAL300004492711	0	51	0.0	-74.98	375.90	10.15	-64.83
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C[N@@H+]1C2CCC1CN(C(=O)C1=CC(C(=O)[O-])=NN1C1=CC=CC=C1)CC2	REAL300004492712	0	48	0.0	-68.79	355.39	9.70	-59.09
C[N@H+]1C2CCC1CN(C(=O)C1=CC(C(=O)[O-])=NN1C1=CC=CC=C1)CC2	REAL300004492712	1	48	0.0	-70.44	355.30	9.12	-61.32
C[N@@H+]1C2CCC1CN(C(=O)CCC1=CC=CC=C1C(=O)[O-])CC2	REAL300004492713	0	47	0.0	-71.98	336.48	10.03	-61.95
C[N@H+]1C2CCC1CN(C(=O)CCC1=CC=CC=C1C(=O)[O-])CC2	REAL300004492713	1	47	0.0	-67.14	341.73	10.23	-56.91
CC1=CC(C(=O)N2CCC3CCC(C2)[N@@H+]3C)=CC(C)=C1OCC(=O)[O-]	REAL300004492714	0	51	0.0	-74.72	361.77	9.76	-64.96
CC1=CC(C(=O)N2CCC3CCC(C2)[N@H+]3C)=CC(C)=C1OCC(=O)[O-]	REAL300004492714	1	51	0.0	-73.51	364.59	9.83	-63.68
C[N@@H+]1C2CCC1CN(C(=O)CC1=CC=CC(C(=O)[O-])=C1)CC2	REAL300004492715	0	44	0.0	-74.52	317.24	9.17	-65.35
C[N@H+]1C2CCC1CN(C(=O)CC1=CC=CC(C(=O)[O-])=C1)CC2	REAL300004492715	1	44	0.0	-81.39	329.82	9.30	-72.09
C[N@@H+]1C2CCC1CN(C(=O)C1=CC=C(C(=O)[O-])C=C1F)CC2	REAL300004492716	0	41	0.0	-66.93	298.57	8.14	-58.79
C[N@H+]1C2CCC1CN(C(=O)C1=CC=C(C(=O)[O-])C=C1F)CC2	REAL300004492716	1	41	0.0	-70.07	294.30	8.09	-61.98
C[N@@H+]1C2CCC1CN(C(=O)CC1=CC=C(C(=O)[O-])C=C1)CC2	REAL300004492717	0	44	0.0	-80.27	329.23	9.70	-70.57
C[N@H+]1C2CCC1CN(C(=O)CC1=CC=C(C(=O)[O-])C=C1)CC2	REAL300004492717	1	44	0.0	-81.42	329.69	9.21	-72.21
CC1=NC(C(=O)N2CCC3CCC(C2)[N@@H+]3C)=CC=C1C(=O)[O-]	REAL300004492718	0	43	0.0	-58.67	314.30	8.47	-50.20
CC1=NC(C(=O)N2CCC3CCC(C2)[N@H+]3C)=CC=C1C(=O)[O-]	REAL300004492718	1	43	0.0	-62.03	307.86	7.90	-54.13
C[N@@H+]1C2CCC1CN(C(=O)C1=CC(Br)=CC(C(=O)[O-])=C1)CC2	REAL300004492719	0	41	0.0	-53.83	319.60	9.13	-44.70
C[N@H+]1C2CCC1CN(C(=O)C1=CC(Br)=CC(C(=O)[O-])=C1)CC2	REAL300004492719	1	41	0.0	-71.26	323.77	8.73	-62.53
C[N@@H+]1C2CCC1CN(C(=O)C1=CC=CC(CC(=O)[O-])=C1)CC2	REAL300004492720	0	44	0.0	-72.14	310.92	8.74	-63.40
C[N@H+]1C2CCC1CN(C(=O)C1=CC=CC(CC(=O)[O-])=C1)CC2	REAL300004492720	1	44	0.0	-68.16	324.60	8.89	-59.27
C[N@@H+]1C2CCC1CN(C(=O)C1=CC=CC=C1C1=CC=CC=C1C(=O)[O-])CC2	REAL300004492721	0	51	0.0	-73.15	372.12	12.88	-60.27
C[N@H+]1C2CCC1CN(C(=O)C1=CC=CC=C1C1=CC=CC=C1C(=O)[O-])CC2	REAL300004492721	1	51	0.0	-49.81	343.82	10.69	-39.12
CC1=COC(CC(=O)[O-])=C1C(=O)N1CCC2CCC(C1)[N@@H+]2C	REAL300004492722	0	44	0.0	-66.80	329.73	7.82	-58.98
CC1=COC(CC(=O)[O-])=C1C(=O)N1CCC2CCC(C1)[N@H+]2C	REAL300004492722	1	44	0.0	-66.67	313.77	7.63	-59.04
C[N@@H+]1C2CCC1CN(C(=O)CC1CCC(C(=O)[O-])CC1)CC2	REAL300004492723	0	50	0.0	-70.20	335.82	9.48	-60.72
C[N@H+]1C2CCC1CN(C(=O)CC1CCC(C(=O)[O-])CC1)CC2	REAL300004492723	1	50	0.0	-67.39	341.48	9.21	-58.18
C[N@@H+]1C2CCC1CN(C(=O)C13CCC(C(=O)[O-])(CC1)C3)CC2	REAL300004492724	0	48	0.0	-83.97	311.30	8.22	-75.75
C[N@H+]1C2CCC1CN(C(=O)C13CCC(C(=O)[O-])(CC1)C3)CC2	REAL300004492724	1	48	0.0	-78.41	311.04	8.26	-70.15
C[N@@H+]1C2CCC1CN(C(=O)C13CCC(C(=O)[O-])(CC1)CC3)CC2	REAL300004492725	0	51	0.0	-73.45	321.50	8.57	-64.88
C[N@H+]1C2CCC1CN(C(=O)C13CCC(C(=O)[O-])(CC1)CC3)CC2	REAL300004492725	1	51	0.0	-73.06	334.26	8.72	-64.34
C[N@@H+]1C2CCC1CN(C(=O)C1=CC=NC3=C(C(=O)[O-])C=NN31)CC2	REAL300004492726	0	43	0.0	-79.03	320.00	7.15	-71.88
C[N@H+]1C2CCC1CN(C(=O)C1=CC=NC3=C(C(=O)[O-])C=NN31)CC2	REAL300004492726	1	43	0.0	-75.83	314.43	7.56	-68.27
C[N@@H+]1C2CCC1CN(C(=O)C1=C(CC(=O)[O-])C3=CC=CC=C3N1)CC2	REAL300004492727	0	48	0.0	-75.02	349.78	8.81	-66.21
C[N@H+]1C2CCC1CN(C(=O)C1=C(CC(=O)[O-])C3=CC=CC=C3N1)CC2	REAL300004492727	1	48	0.0	-70.41	341.56	9.35	-61.06
C[N@@H+]1C2CCC1CN(C(=O)CC1CCCC3=CC=C(C(=O)[O-])C=C31)CC2	REAL300004492728	0	54	0.0	-69.63	383.27	11.93	-57.70
C[N@H+]1C2CCC1CN(C(=O)CC1CCCC3=CC=C(C(=O)[O-])C=C31)CC2	REAL300004492728	1	54	0.0	-71.23	372.16	11.37	-59.86
C[N@@H+]1C2CCC1CN(C(=O)C1=CC=C(C=CC(=O)[O-])O1)CC2	REAL300004492729	0	42	0.0	-59.89	321.62	8.69	-51.20
C[N@H+]1C2CCC1CN(C(=O)C1=CC=C(C=CC(=O)[O-])O1)CC2	REAL300004492729	1	42	0.0	-59.89	309.95	8.12	-51.77
C[N@@H+]1C2CCC1CN(C(=O)C1(C(=O)[O-])CC3(CCC3)C1)CC2	REAL300004492730	0	48	0.0	-48.85	329.93	8.65	-40.20
C[N@H+]1C2CCC1CN(C(=O)C1(C(=O)[O-])CC3(CCC3)C1)CC2	REAL300004492730	1	48	0.0	-61.57	329.65	8.68	-52.89
C[N@@H+]1C2CCC1CN(C(=O)C1=CC=C(OCC(=O)[O-])C=C1)CC2	REAL300004492731	0	45	0.0	-71.03	319.83	8.30	-62.73
C[N@H+]1C2CCC1CN(C(=O)C1=CC=C(OCC(=O)[O-])C=C1)CC2	REAL300004492731	1	45	0.0	-71.91	318.09	8.23	-63.68
C[N@@H+]1C2CCC1CN(C(=O)C1CC(C(=O)[O-])=NN1C1=CC=CC=C1)CC2	REAL300004492732	0	50	0.0	-83.34	355.10	8.70	-74.64
C[N@H+]1C2CCC1CN(C(=O)C1CC(C(=O)[O-])=NN1C1=CC=CC=C1)CC2	REAL300004492732	1	50	0.0	-81.62	371.36	9.32	-72.30
C[N@@H+]1C2CCC1CN(C(=O)C1=CC=C(CC(=O)[O-])C=C1)CC2	REAL300004492733	0	44	0.0	-69.89	311.47	8.79	-61.10
C[N@H+]1C2CCC1CN(C(=O)C1=CC=C(CC(=O)[O-])C=C1)CC2	REAL300004492733	1	44	0.0	-68.58	309.23	8.72	-59.86
C[N@@H+]1C2CCC1CN(C(=O)C1=CC=C(C=CC(=O)[O-])C=C1)CC2	REAL300004492734	0	45	0.0	-72.58	321.41	9.31	-63.27
C[N@H+]1C2CCC1CN(C(=O)C1=CC=C(C=CC(=O)[O-])C=C1)CC2	REAL300004492734	1	45	0.0	-72.69	321.99	9.33	-63.36
C[N@@H+]1C2CCC1CN(C(=O)C=CC1=CC(C(=O)[O-])=CO1)CC2	REAL300004492735	0	42	0.0	-70.93	310.92	7.91	-63.02
C[N@H+]1C2CCC1CN(C(=O)C=CC1=CC(C(=O)[O-])=CO1)CC2	REAL300004492735	1	42	0.0	-70.93	310.75	7.87	-63.06
C[N@@H+]1C2CCC1CN(C(=O)C1=CC=CC=C1CCC(=O)[O-])CC2	REAL300004492736	0	47	0.0	-75.37	325.83	9.43	-65.94
C[N@H+]1C2CCC1CN(C(=O)C1=CC=CC=C1CCC(=O)[O-])CC2	REAL300004492736	1	47	0.0	-65.17	330.02	9.61	-55.56
C[N@@H+]1C2CCC1CN(C(=O)COCC1=C(C(=O)[O-])N=CO1)CC2	REAL300004492737	0	44	0.0	-80.71	337.47	4.31	-76.40
C[N@H+]1C2CCC1CN(C(=O)COCC1=C(C(=O)[O-])N=CO1)CC2	REAL300004492737	1	44	0.0	-80.83	325.31	4.22	-76.61
C[N@@H+]1C2CCC1CN(C(=O)C=CC1=CC=C(C(=O)[O-])O1)CC2	REAL300004492738	0	42	0.0	-66.05	312.48	8.26	-57.79
C[N@H+]1C2CCC1CN(C(=O)C=CC1=CC=C(C(=O)[O-])O1)CC2	REAL300004492738	1	42	0.0	-66.09	312.31	8.23	-57.86
CC1=CC=C(C(=O)N2CCC3CCC(C2)[N@@H+]3C)C=C1C(=O)[O-]	REAL300004492739	0	44	0.0	-70.77	320.95	9.21	-61.56
CC1=CC=C(C(=O)N2CCC3CCC(C2)[N@H+]3C)C=C1C(=O)[O-]	REAL300004492739	1	44	0.0	-83.41	308.48	8.63	-74.78
CC1=NC=C(C(=O)[O-])C=C1C(=O)N1CCC2CCC(C1)[N@@H+]2C	REAL300004492740	0	43	0.0	-65.24	306.76	6.99	-58.25
CC1=NC=C(C(=O)[O-])C=C1C(=O)N1CCC2CCC(C1)[N@H+]2C	REAL300004492740	1	43	0.0	-64.89	319.05	7.04	-57.85
C[N@@H+]1C2CCC1CN(C(=O)CCCN1C=CC(C(=O)[O-])=N1)CC2	REAL300004492741	0	47	0.0	-90.29	342.34	7.92	-82.37
C[N@H+]1C2CCC1CN(C(=O)CCCN1C=CC(C(=O)[O-])=N1)CC2	REAL300004492741	1	47	0.0	-89.12	355.43	8.56	-80.56
C[N@@H+]1C2CCC1CN(C(=O)[C@H]1CC[C@@H](CCC(=O)[O-])O1)CC2	REAL300004492742	0	48	0.0	-78.59	339.29	8.12	-70.47
C[N@H+]1C2CCC1CN(C(=O)[C@H]1CC[C@@H](CCC(=O)[O-])O1)CC2	REAL300004492742	1	48	0.0	-76.96	345.08	8.42	-68.54
C[N@@H+]1C2CCC1CN(C(=O)CC[C@@H]1C[C@H](C(=O)[O-])CO1)CC2	REAL300004492743	0	48	0.0	-68.31	347.48	7.29	-61.02
C[N@H+]1C2CCC1CN(C(=O)CC[C@@H]1C[C@H](C(=O)[O-])CO1)CC2	REAL300004492743	1	48	0.0	-67.55	334.41	7.22	-60.33
C[N@@H+]1C2CCC1CN(C(=O)[C@@H]1C3C=CC(CC3)[C@@H]1C(=O)[O-])CC2	REAL300004492744	0	49	0.0	-66.43	321.58	9.68	-56.75
C[N@H+]1C2CCC1CN(C(=O)[C@@H]1C3C=CC(CC3)[C@@H]1C(=O)[O-])CC2	REAL300004492744	1	49	0.0	-68.49	328.48	10.19	-58.30
C[N@@H+]1C2CCC1CN(C(=O)CN1CCCC(C(=O)[O-])C1)CC2	REAL300004492745	1	49	0.0	-77.92	339.97	6.85	-71.07
C[N@H+]1C2CCC1CN(C(=O)CN1CCCC(C(=O)[O-])C1)CC2	REAL300004492745	1	49	0.0	-66.82	333.13	6.49	-60.33
C[N@@H+]1C2CCC1CN(C(=O)C1(C(=O)[O-])CC1C1=CC=CC=C1)CC2	REAL300004492746	0	48	0.0	-55.88	350.25	9.93	-45.95
C[N@H+]1C2CCC1CN(C(=O)C1(C(=O)[O-])CC1C1=CC=CC=C1)CC2	REAL300004492746	1	48	0.0	-68.46	324.53	9.46	-59.00
C[N@@H+]1C2CCC1CN(C(=O)C1=C(CC(=O)[O-])C3=CC=CC=C3N1)CC2	REAL300004492747	0	48	0.0	-75.02	349.78	8.81	-66.21
C[N@H+]1C2CCC1CN(C(=O)C1=C(CC(=O)[O-])C3=CC=CC=C3N1)CC2	REAL300004492747	1	48	0.0	-70.41	341.56	9.35	-61.06
C[N@@H+]1C2CCC1CN(C(=O)CN1C=C(C(=O)[O-])C3=CC=CC=C31)CC2	REAL300004492748	0	48	0.0	-94.40	357.38	10.88	-83.52
C[N@H+]1C2CCC1CN(C(=O)CN1C=C(C(=O)[O-])C3=CC=CC=C31)CC2	REAL300004492748	1	48	0.0	-91.52	362.61	11.09	-80.43
CC1=CC=C(C(=O)[O-])C=C1C(=O)N1CCC2CCC(C1)[N@@H+]2C	REAL300004492749	0	44	0.0	-65.42	324.49	9.33	-56.09
CC1=CC=C(C(=O)[O-])C=C1C(=O)N1CCC2CCC(C1)[N@H+]2C	REAL300004492749	1	44	0.0	-68.82	310.38	8.62	-60.20
CC1=C(C(=O)[O-])C=NC=C1C(=O)N1CCC2CCC(C1)[N@@H+]2C	REAL300004492750	0	43	0.0	-64.46	300.94	6.80	-57.66
CC1=C(C(=O)[O-])C=NC=C1C(=O)N1CCC2CCC(C1)[N@H+]2C	REAL300004492750	1	43	0.0	-64.06	300.45	6.68	-57.38
CC1=CC(C(=O)[O-])=CC=C1C(=O)N1CCC2CCC(C1)[N@@H+]2C	REAL300004492751	0	44	0.0	-68.00	324.36	9.29	-58.71
CC1=CC(C(=O)[O-])=CC=C1C(=O)N1CCC2CCC(C1)[N@H+]2C	REAL300004492751	1	44	0.0	-70.68	310.26	8.63	-62.05
C[N@@H+]1C2CCC1CN(C(=O)C1=CC=C(C(=O)[O-])C=C1Cl)CC2	REAL300004492752	0	41	0.0	-65.89	307.14	8.54	-57.35
C[N@H+]1C2CCC1CN(C(=O)C1=CC=C(C(=O)[O-])C=C1Cl)CC2	REAL300004492752	1	41	0.0	-68.33	302.49	8.52	-59.81
C[N@@H+]1C2CCC1CN(C(=O)C1CC3(CC(C(=O)[O-])C3)C1)CC2	REAL300004492753	0	48	0.0	-70.07	330.11	9.18	-60.89
C[N@H+]1C2CCC1CN(C(=O)C1CC3(CC(C(=O)[O-])C3)C1)CC2	REAL300004492753	1	48	0.0	-72.86	332.03	9.22	-63.64
COC1=CC(C(=O)[O-])=NC(C(=O)N2CCC3CCC(C2)[N@@H+]3C)=C1	REAL300004492754	0	44	0.0	-49.40	326.46	7.42	-41.98
COC1=CC(C(=O)[O-])=NC(C(=O)N2CCC3CCC(C2)[N@H+]3C)=C1	REAL300004492754	1	44	0.0	-47.85	317.46	6.62	-41.23
C[N@@H+]1C2CCC1CN(C(=O)C1=CC=C(CCC(=O)[O-])C=C1)CC2	REAL300004492755	0	47	0.0	-70.78	332.87	9.59	-61.19
C[N@H+]1C2CCC1CN(C(=O)C1=CC=C(CCC(=O)[O-])C=C1)CC2	REAL300004492755	1	47	0.0	-69.40	333.44	9.61	-59.79
C[N@@H+]1C2CCC1CN(C(=O)C1CC3(C1)C(C(=O)[O-])C3(F)F)CC2	REAL300004492756	0	45	0.0	-67.16	337.38	8.88	-58.28
C[N@H+]1C2CCC1CN(C(=O)C1CC3(C1)C(C(=O)[O-])C3(F)F)CC2	REAL300004492756	1	45	0.0	-74.83	333.04	9.61	-65.22
CC1=C(C(=O)N2CCC3CCC(C2)[N@@H+]3C)C=C(C(=O)[O-])S1	REAL300004492757	0	41	0.0	-65.86	317.33	8.07	-57.79
CC1=C(C(=O)N2CCC3CCC(C2)[N@H+]3C)C=C(C(=O)[O-])S1	REAL300004492757	1	41	0.0	-60.02	313.95	7.89	-52.13
C[N@@H+]1C2CCC1CN(C(=O)C1=CC3=C(SC(C(=O)[O-])=C3)S1)CC2	REAL300004492758	0	41	0.0	-75.81	326.36	8.94	-66.87
C[N@H+]1C2CCC1CN(C(=O)C1=CC3=C(SC(C(=O)[O-])=C3)S1)CC2	REAL300004492758	1	41	0.0	-76.81	317.86	8.62	-68.19
COC1=CC(C(=O)[O-])=C(Cl)C(C(=O)N2CCC3CCC(C2)[N@@H+]3C)=C1	REAL300004492759	0	45	0.0	-74.52	342.26	7.41	-67.11
COC1=CC(C(=O)[O-])=C(Cl)C(C(=O)N2CCC3CCC(C2)[N@H+]3C)=C1	REAL300004492759	1	45	0.0	-70.26	329.35	7.72	-62.54
CC1=C(C(=O)[O-])C=CC(F)=C1C(=O)N1CCC2CCC(C1)[N@@H+]2C	REAL300004492760	0	44	0.0	-64.63	312.63	8.53	-56.10
CC1=C(C(=O)[O-])C=CC(F)=C1C(=O)N1CCC2CCC(C1)[N@H+]2C	REAL300004492760	1	44	0.0	-64.04	315.33	8.74	-55.30
C[N@@H+]1C2CCC1CN(C(=O)C1=CC3=C(C(=O)[O-])C=CC=C3S1)CC2	REAL300004492761	0	44	0.0	-82.68	331.72	9.64	-73.04
C[N@H+]1C2CCC1CN(C(=O)C1=CC3=C(C(=O)[O-])C=CC=C3S1)CC2	REAL300004492761	1	44	0.0	-84.83	323.33	9.29	-75.54
C[N@@H+]1C2CCC1CN(C(=O)CCC1=CC=CN=C1C(=O)[O-])CC2	REAL300004492762	0	46	0.0	-67.60	332.96	8.26	-59.34
C[N@H+]1C2CCC1CN(C(=O)CCC1=CC=CN=C1C(=O)[O-])CC2	REAL300004492762	1	46	0.0	-64.10	338.61	7.99	-56.11
C[N@@H+]1C2CCC1CN(C(=O)/C=C/C1=CC=C(C(=O)[O-])C=C1)CC2	REAL300004492763	0	45	0.0	-72.59	339.18	10.23	-62.36
C[N@H+]1C2CCC1CN(C(=O)/C=C/C1=CC=C(C(=O)[O-])C=C1)CC2	REAL300004492763	1	45	0.0	-74.16	338.59	9.73	-64.43
C[N@@H+]1C2CCC1CN(C(=O)C1(C(=O)[O-])CC3(CCC3)C1)CC2	REAL300004492764	0	48	0.0	-48.85	329.93	8.65	-40.20
C[N@H+]1C2CCC1CN(C(=O)C1(C(=O)[O-])CC3(CCC3)C1)CC2	REAL300004492764	1	48	0.0	-61.57	329.65	8.68	-52.89
C[N@@H+]1C2CCC1CN(C(=O)C1=CC3=C(N1)C(C(=O)[O-])=CS3)CC2	REAL300004492765	0	42	0.0	-58.15	323.04	8.49	-49.66
C[N@H+]1C2CCC1CN(C(=O)C1=CC3=C(N1)C(C(=O)[O-])=CS3)CC2	REAL300004492765	1	42	0.0	-61.15	311.28	7.84	-53.31
C[N@@H+]1C2CCC1CN(C(=O)C1=CC3=C(C=C(C(=O)[O-])S3)N1)CC2	REAL300004492766	0	42	0.0	-70.83	323.24	8.62	-62.21
C[N@H+]1C2CCC1CN(C(=O)C1=CC3=C(C=C(C(=O)[O-])S3)N1)CC2	REAL300004492766	1	42	0.0	-73.42	312.49	7.91	-65.51
C[N@@H+]1C2CCC1CN(C(=O)C1=CC3=C(N1)C(C(=O)[O-])=CO3)CC2	REAL300004492767	0	42	0.0	-60.44	315.09	7.56	-52.88
C[N@H+]1C2CCC1CN(C(=O)C1=CC3=C(N1)C(C(=O)[O-])=CO3)CC2	REAL300004492767	1	42	0.0	-60.00	305.23	6.82	-53.18
CC1=C(C(=O)[O-])C=CC=C1C(=O)N1CCC2CCC(C1)[N@@H+]2C	REAL300004492768	0	44	0.0	-68.62	305.68	8.65	-59.97
CC1=C(C(=O)[O-])C=CC=C1C(=O)N1CCC2CCC(C1)[N@H+]2C	REAL300004492768	1	44	0.0	-67.95	304.71	8.51	-59.44
C[N@@H+]1C2CCC1CN(C(=O)C=CC1=CC=C(C(=O)[O-])N=C1)CC2	REAL300004492769	0	44	0.0	-76.55	334.24	8.01	-68.54
C[N@H+]1C2CCC1CN(C(=O)C=CC1=CC=C(C(=O)[O-])N=C1)CC2	REAL300004492769	1	44	0.0	-75.03	333.27	8.50	-66.53
C[N@@H+]1C2CCC1CN(C(=O)[C@@H]1[C@H]3CC[C@H](O3)[C@@H]1C(=O)[O-])CC2	REAL300004492770	0	46	0.0	-72.93	309.79	7.26	-65.67
C[N@H+]1C2CCC1CN(C(=O)[C@@H]1[C@H]3CC[C@H](O3)[C@@H]1C(=O)[O-])CC2	REAL300004492770	1	46	0.0	-80.48	317.15	7.59	-72.89
C[N@@H+]1C2CCC1CN(C(=O)C1=CC=CC3=C(C(=O)[O-])C=CC=C13)CC2	REAL300004492771	0	47	0.0	-73.81	332.31	10.21	-63.60
C[N@H+]1C2CCC1CN(C(=O)C1=CC=CC3=C(C(=O)[O-])C=CC=C13)CC2	REAL300004492771	1	47	0.0	-73.32	333.60	10.20	-63.12
CC1=CC(C(=O)[O-])=CC=C1CC(=O)N1CCC2CCC(C1)[N@@H+]2C	REAL300004492772	0	47	0.0	-85.67	340.73	9.94	-75.73
CC1=CC(C(=O)[O-])=CC=C1CC(=O)N1CCC2CCC(C1)[N@H+]2C	REAL300004492772	1	47	0.0	-82.65	345.93	10.16	-72.49
C[N@@H+]1C2CCC1CN(C(=O)CC1=CC(C(=O)[O-])=CS1)CC2	REAL300004492773	0	41	0.0	-77.62	315.58	8.62	-69.00
C[N@H+]1C2CCC1CN(C(=O)CC1=CC(C(=O)[O-])=CS1)CC2	REAL300004492773	1	41	0.0	-80.09	309.40	8.27	-71.82
C[N@@H+]1C2CCC1CN(C(=O)CC1=CC=C(C(=O)[O-])C(F)=C1)CC2	REAL300004492774	0	44	0.0	-82.79	333.71	9.71	-73.08
C[N@H+]1C2CCC1CN(C(=O)CC1=CC=C(C(=O)[O-])C(F)=C1)CC2	REAL300004492774	1	44	0.0	-83.93	334.23	9.23	-74.70
C[N@@H+]1C2CCC1CN(C(=O)C1=C3CCCCC3=C(C(=O)[O-])S1)CC2	REAL300004492775	0	48	0.0	-64.98	345.90	9.90	-55.08
C[N@H+]1C2CCC1CN(C(=O)C1=C3CCCCC3=C(C(=O)[O-])S1)CC2	REAL300004492775	1	48	0.0	-64.35	341.58	9.68	-54.67
C[N@@H+]1C2CCC1CN(C(=O)C13CCC(C(=O)[O-])(CC1)CC3)CC2	REAL300004492776	0	51	0.0	-73.45	321.50	8.57	-64.88
C[N@H+]1C2CCC1CN(C(=O)C13CCC(C(=O)[O-])(CC1)CC3)CC2	REAL300004492776	1	51	0.0	-73.06	334.26	8.72	-64.34
CC(C)[N@@H+]1C2CCC1CN(C(=O)C1=CC=C(C(=O)[O-])C=C1)CC2	REAL300004492777	0	47	0.0	-67.86	333.02	9.64	-58.22
CC(C)[N@H+]1C2CCC1CN(C(=O)C1=CC=C(C(=O)[O-])C=C1)CC2	REAL300004492777	1	47	0.0	-66.63	336.15	9.44	-57.19
CC(C)[N@@H+]1C2CCC1CN(C(=O)C1=CC=CC(OCC(=O)[O-])=C1)CC2	REAL300004492778	0	51	0.0	-75.31	364.24	9.98	-65.33
CC(C)[N@H+]1C2CCC1CN(C(=O)C1=CC=CC(OCC(=O)[O-])=C1)CC2	REAL300004492778	1	51	0.0	-59.10	353.69	9.29	-49.81
CC(C)[N@@H+]1C2CCC1CN(C(=O)C1=CC=CC(C(=O)[O-])=C1)CC2	REAL300004492779	0	47	0.0	-82.14	327.22	9.36	-72.78
CC(C)[N@H+]1C2CCC1CN(C(=O)C1=CC=CC(C(=O)[O-])=C1)CC2	REAL300004492779	1	47	0.0	-78.65	322.63	9.00	-69.65
CC(C)[N@@H+]1C2CCC1CN(C(=O)C1=CC=C(C(=O)[O-])S1)CC2	REAL300004492780	0	44	0.0	-65.44	320.18	8.58	-56.86
CC(C)[N@H+]1C2CCC1CN(C(=O)C1=CC=C(C(=O)[O-])S1)CC2	REAL300004492780	1	44	0.0	-61.83	329.44	8.42	-53.41
CC(C)[N@@H+]1C2CCC1CN(C(=O)C1=CC=CC(C(=O)[O-])=N1)CC2	REAL300004492781	0	46	0.0	-49.21	319.65	8.18	-41.03
CC(C)[N@H+]1C2CCC1CN(C(=O)C1=CC=CC(C(=O)[O-])=N1)CC2	REAL300004492781	1	46	0.0	-47.36	334.07	8.31	-39.05
CC(C)[N@@H+]1C2CCC1CN(C(=O)C1=CC=CC=C1SC(C)C(=O)[O-])CC2	REAL300004492782	0	54	0.0	-78.46	374.56	10.68	-67.78
CC(C)[N@H+]1C2CCC1CN(C(=O)C1=CC=CC=C1SC(C)C(=O)[O-])CC2	REAL300004492782	1	54	0.0	-62.82	396.32	11.65	-51.17
CCOC1=CC(C(=O)N2CCC3CCC(C2)[N@@H+]3C(C)C)=CC=C1OCC(=O)[O-]	REAL300004492783	0	58	0.0	-75.98	409.29	10.33	-65.65
CCOC1=CC(C(=O)N2CCC3CCC(C2)[N@H+]3C(C)C)=CC=C1OCC(=O)[O-]	REAL300004492783	1	58	0.0	-71.74	421.05	10.77	-60.97
CC(C)[N@@H+]1C2CCC1CN(C(=O)CCC1=CC=C(C(=O)[O-])C=C1)CC2	REAL300004492784	0	53	0.0	-71.80	386.23	11.22	-60.58
CC(C)[N@H+]1C2CCC1CN(C(=O)CCC1=CC=C(C(=O)[O-])C=C1)CC2	REAL300004492784	1	53	0.0	-74.31	377.02	11.29	-63.02
CC(C)[N@@H+]1C2CCC1CN(C(=O)C1=CC=NC(C(=O)[O-])=C1)CC2	REAL300004492785	0	46	0.0	-84.10	323.13	7.61	-76.49
CC(C)[N@H+]1C2CCC1CN(C(=O)C1=CC=NC(C(=O)[O-])=C1)CC2	REAL300004492785	1	46	0.0	-75.38	334.64	8.02	-67.36
CC(C)[N@@H+]1C2CCC1CN(C(=O)C=CC1=CC=C(C(=O)[O-])C=C1)CC2	REAL300004492786	0	51	0.0	-76.31	364.91	11.00	-65.31
CC(C)[N@H+]1C2CCC1CN(C(=O)C=CC1=CC=C(C(=O)[O-])C=C1)CC2	REAL300004492786	1	51	0.0	-70.50	373.97	11.40	-59.10
CC(C)[N@@H+]1C2CCC1CN(C(=O)C1=CC(C(=O)[O-])=CC([N+](=O)[O-])=C1)CC2	REAL300004492787	0	49	0.0	-68.54	349.61	9.58	-58.96
CC(C)[N@H+]1C2CCC1CN(C(=O)C1=CC(C(=O)[O-])=CC([N+](=O)[O-])=C1)CC2	REAL300004492787	1	49	0.0	-52.34	364.27	10.08	-42.26
CC(C)[N@@H+]1C2CCC1CN(C(=O)C1=CC(C(=O)[O-])=CC([N+](=O)[O-])=C1)CC2	REAL300004492788	0	49	0.0	-68.54	349.61	9.58	-58.96
CC(C)[N@H+]1C2CCC1CN(C(=O)C1=CC(C(=O)[O-])=CC([N+](=O)[O-])=C1)CC2	REAL300004492788	1	49	0.0	-52.34	364.27	10.08	-42.26
CC1=C(C(=O)[O-])C=NN1C1=CC=C(C(=O)N2CCC3CCC(C2)[N@@H+]3C(C)C)C=C1	REAL300004492789	0	57	0.0	-72.89	407.51	11.18	-61.71
CC1=C(C(=O)[O-])C=NN1C1=CC=C(C(=O)N2CCC3CCC(C2)[N@H+]3C(C)C)C=C1	REAL300004492789	1	57	0.0	-77.07	403.95	10.96	-66.11
CC(C)[N@@H+]1C2CCC1CN(C(=O)C1=CC(C(=O)[O-])=NN1C1=CC=CC=C1)CC2	REAL300004492790	0	54	0.0	-66.26	390.12	10.82	-55.44
CC(C)[N@H+]1C2CCC1CN(C(=O)C1=CC(C(=O)[O-])=NN1C1=CC=CC=C1)CC2	REAL300004492790	1	54	0.0	-69.52	376.35	10.10	-59.42
CC(C)[N@@H+]1C2CCC1CN(C(=O)C1=CC=C(C(=O)[O-])O1)CC2	REAL300004492791	0	44	0.0	-53.50	308.20	7.75	-45.75
CC(C)[N@H+]1C2CCC1CN(C(=O)C1=CC=C(C(=O)[O-])O1)CC2	REAL300004492791	1	44	0.0	-54.32	314.46	8.28	-46.04
CC(C)[N@@H+]1C2CCC1CN(C(=O)CCC1=CC=CC=C1C(=O)[O-])CC2	REAL300004492792	0	53	0.0	-62.26	368.49	11.02	-51.24
CC(C)[N@H+]1C2CCC1CN(C(=O)CCC1=CC=CC=C1C(=O)[O-])CC2	REAL300004492792	1	53	0.0	-59.06	376.52	10.59	-48.47
CC1=CC(C(=O)N2CCC3CCC(C2)[N@@H+]3C(C)C)=CC(C)=C1OCC(=O)[O-]	REAL300004492793	0	57	0.0	-71.01	410.53	11.05	-59.96
CC1=CC(C(=O)N2CCC3CCC(C2)[N@H+]3C(C)C)=CC(C)=C1OCC(=O)[O-]	REAL300004492793	1	57	0.0	-74.29	401.21	11.13	-63.16
CC(C)[N@@H+]1C2CCC1CN(C(=O)CC1=CC=CC(C(=O)[O-])=C1)CC2	REAL300004492794	0	50	0.0	-76.55	356.00	10.46	-66.09
CC(C)[N@H+]1C2CCC1CN(C(=O)CC1=CC=CC(C(=O)[O-])=C1)CC2	REAL300004492794	1	50	0.0	-73.12	364.48	10.41	-62.71
CC(C)[N@@H+]1C2CCC1CN(C(=O)C1CCCC(C(=O)[O-])C1)CC2	REAL300004492795	0	53	0.0	-79.30	355.65	9.90	-69.40
CC(C)[N@H+]1C2CCC1CN(C(=O)C1CCCC(C(=O)[O-])C1)CC2	REAL300004492795	1	53	0.0	-80.49	353.46	9.78	-70.71
CC(C)[N@@H+]1C2CCC1CN(C(=O)C1=CC=C(C(=O)[O-])N=C1)CC2	REAL300004492796	0	46	0.0	-67.16	328.77	7.84	-59.32
CC(C)[N@H+]1C2CCC1CN(C(=O)C1=CC=C(C(=O)[O-])N=C1)CC2	REAL300004492796	1	46	0.0	-66.29	331.80	7.45	-58.84
CC(C)[N@@H+]1C2CCC1CN(C(=O)C1=CC=C(C(=O)[O-])C=N1)CC2	REAL300004492797	0	46	0.0	-58.82	318.51	8.11	-50.71
CC(C)[N@H+]1C2CCC1CN(C(=O)C1=CC=C(C(=O)[O-])C=N1)CC2	REAL300004492797	1	46	0.0	-56.59	333.36	8.35	-48.24
CC(C)[N@@H+]1C2CCC1CN(C(=O)CC(C)(C)CC(=O)[O-])CC2	REAL300004492798	0	52	0.0	-66.00	349.32	9.18	-56.82
CC(C)[N@H+]1C2CCC1CN(C(=O)CC(C)(C)CC(=O)[O-])CC2	REAL300004492798	1	52	0.0	-69.12	340.13	9.23	-59.89
CC(C)[N@@H+]1C2CCC1CN(C(=O)C1=CC=C(C(=O)[O-])C=C1F)CC2	REAL300004492799	0	47	0.0	-69.24	324.87	8.97	-60.27
CC(C)[N@H+]1C2CCC1CN(C(=O)C1=CC=C(C(=O)[O-])C=C1F)CC2	REAL300004492799	1	47	0.0	-62.19	347.52	9.99	-52.20
CC(C)[N@@H+]1C2CCC1CN(C(=O)C1=CN=C(C(=O)[O-])C=N1)CC2	REAL300004492800	0	45	0.0	-63.44	321.34	6.64	-56.80
CC(C)[N@H+]1C2CCC1CN(C(=O)C1=CN=C(C(=O)[O-])C=N1)CC2	REAL300004492800	1	45	0.0	-59.64	330.28	6.74	-52.90
CC(C)[N@@H+]1C2CCC1CN(C(=O)[C@H]1CC[C@H](C(=O)[O-])CC1)CC2	REAL300004492801	0	53	0.0	-71.05	356.43	9.87	-61.18
CC(C)[N@H+]1C2CCC1CN(C(=O)[C@H]1CC[C@H](C(=O)[O-])CC1)CC2	REAL300004492801	1	53	0.0	-68.32	348.04	9.45	-58.87
CC(C)[N@@H+]1C2CCC1CN(C(=O)C1CCC(C(=O)[O-])CC1)CC2	REAL300004492802	0	53	0.0	-78.56	355.71	9.97	-68.59
CC(C)[N@H+]1C2CCC1CN(C(=O)C1CCC(C(=O)[O-])CC1)CC2	REAL300004492802	1	53	0.0	-77.73	344.74	9.62	-68.11
CC(C)[N@@H+]1C2CCC1CN(C(=O)CC1=CC=C(C(=O)[O-])C=C1)CC2	REAL300004492803	0	50	0.0	-81.82	356.01	10.47	-71.35
CC(C)[N@H+]1C2CCC1CN(C(=O)CC1=CC=C(C(=O)[O-])C=C1)CC2	REAL300004492803	1	50	0.0	-81.82	355.97	10.48	-71.34
CC(C)[N@@H+]1C2CCC1CN(C(=O)CN1C=C(C(=O)[O-])N=N1)CC2	REAL300004492804	0	46	0.0	-79.54	342.00	6.36	-73.18
CC(C)[N@H+]1C2CCC1CN(C(=O)CN1C=C(C(=O)[O-])N=N1)CC2	REAL300004492804	1	46	0.0	-82.44	332.74	6.41	-76.03
CC1=NC(C(=O)N2CCC3CCC(C2)[N@@H+]3C(C)C)=CC=C1C(=O)[O-]	REAL300004492805	0	49	0.0	-59.93	338.43	8.75	-51.18
CC1=NC(C(=O)N2CCC3CCC(C2)[N@H+]3C(C)C)=CC=C1C(=O)[O-]	REAL300004492805	1	49	0.0	-59.15	353.61	8.93	-50.22
CC(C)[N@@H+]1C2CCC1CN(C(=O)C1=CC(Br)=CC(C(=O)[O-])=C1)CC2	REAL300004492806	0	47	0.0	-70.95	354.28	10.30	-60.65
CC(C)[N@H+]1C2CCC1CN(C(=O)C1=CC(Br)=CC(C(=O)[O-])=C1)CC2	REAL300004492806	1	47	0.0	-70.27	357.29	9.91	-60.36
CC(C)[N@@H+]1C2CCC1CN(C(=O)C1=CC=C(C(=O)[O-])C=C1)CC2	REAL300004492807	0	47	0.0	-67.86	333.02	9.64	-58.22
CC(C)[N@H+]1C2CCC1CN(C(=O)C1=CC=C(C(=O)[O-])C=C1)CC2	REAL300004492807	1	47	0.0	-66.63	336.15	9.44	-57.19
CC(C)[N@@H+]1C2CCC1CN(C(=O)[C@H]1CC[C@@H](C(=O)[O-])C1)CC2	REAL300004492808	0	50	0.0	-79.63	323.52	8.63	-71.00
CC(C)[N@H+]1C2CCC1CN(C(=O)[C@H]1CC[C@@H](C(=O)[O-])C1)CC2	REAL300004492808	1	50	0.0	-76.58	346.51	9.65	-66.93
CC(C)[N@@H+]1C2CCC1CN(C(=O)C1=CC=CC(CC(=O)[O-])=C1)CC2	REAL300004492809	0	50	0.0	-72.25	349.39	10.14	-62.11
CC(C)[N@H+]1C2CCC1CN(C(=O)C1=CC=CC(CC(=O)[O-])=C1)CC2	REAL300004492809	1	50	0.0	-75.08	344.78	9.78	-65.30
CC(C)[N@@H+]1C2CCC1CN(C(=O)C1=CC=CC=C1C1=CC=CC=C1C(=O)[O-])CC2	REAL300004492810	0	57	0.0	-63.53	401.20	12.82	-50.71
CC(C)[N@H+]1C2CCC1CN(C(=O)C1=CC=CC=C1C1=CC=CC=C1C(=O)[O-])CC2	REAL300004492810	1	57	0.0	-57.04	404.40	13.00	-44.04
CC(C)[N@@H+]1C2CCC1CN(C(=O)C1=C(CC(=O)[O-])OC=C1)CC2	REAL300004492811	0	47	0.0	-76.21	321.44	7.91	-68.30
CC(C)[N@H+]1C2CCC1CN(C(=O)C1=C(CC(=O)[O-])OC=C1)CC2	REAL300004492811	1	47	0.0	-75.05	337.25	8.34	-66.71
CC1=COC(CC(=O)[O-])=C1C(=O)N1CCC2CCC(C1)[N@@H+]2C(C)C	REAL300004492812	0	50	0.0	-62.93	364.82	9.59	-53.34
CC1=COC(CC(=O)[O-])=C1C(=O)N1CCC2CCC(C1)[N@H+]2C(C)C	REAL300004492812	1	50	0.0	-70.88	365.27	9.12	-61.76
CC(C)[N@@H+]1C2CCC1CN(C(=O)C1=CC(C(=O)[O-])=CC=N1)CC2	REAL300004492813	0	46	0.0	-65.49	332.68	9.23	-56.26
CC(C)[N@H+]1C2CCC1CN(C(=O)C1=CC(C(=O)[O-])=CC=N1)CC2	REAL300004492813	1	46	0.0	-67.26	334.89	8.61	-58.65
CC(C)[N@@H+]1C2CCC1CN(C(=O)C13CC(C(=O)[O-])(C1)C3)CC2	REAL300004492814	0	48	0.0	-68.29	309.72	8.19	-60.10
CC(C)[N@H+]1C2CCC1CN(C(=O)C13CC(C(=O)[O-])(C1)C3)CC2	REAL300004492814	1	48	0.0	-67.00	319.19	8.60	-58.40
CC(C)[N@@H+]1C2CCC1CN(C(=O)CC1CCC(C(=O)[O-])CC1)CC2	REAL300004492815	0	56	0.0	-73.56	384.96	10.69	-62.87
CC(C)[N@H+]1C2CCC1CN(C(=O)CC1CCC(C(=O)[O-])CC1)CC2	REAL300004492815	1	56	0.0	-74.32	384.18	10.31	-64.01
CC(C)[N@@H+]1C2CCC1CN(C(=O)C13CCC(C(=O)[O-])(CC1)C3)CC2	REAL300004492816	0	54	0.0	-79.42	332.82	8.96	-70.46
CC(C)[N@H+]1C2CCC1CN(C(=O)C13CCC(C(=O)[O-])(CC1)C3)CC2	REAL300004492816	1	54	0.0	-79.08	352.69	9.71	-69.37
CC(C)[N@@H+]1C2CCC1CN(C(=O)C13CCC(C(=O)[O-])(CC1)CC3)CC2	REAL300004492817	0	57	0.0	-72.76	361.59	10.03	-62.73
CC(C)[N@H+]1C2CCC1CN(C(=O)C13CCC(C(=O)[O-])(CC1)CC3)CC2	REAL300004492817	1	57	0.0	-71.25	373.68	10.04	-61.21
CC(C)[N@@H+]1C2CCC1CN(C(=O)CC(C)(C)CC(=O)[O-])CC2	REAL300004492818	0	52	0.0	-66.00	349.32	9.18	-56.82
CC(C)[N@H+]1C2CCC1CN(C(=O)CC(C)(C)CC(=O)[O-])CC2	REAL300004492818	1	52	0.0	-69.12	340.13	9.23	-59.89
CC(C)[N@@H+]1C2CCC1CN(C(=O)C1=CC=NC3=C(C(=O)[O-])C=NN31)CC2	REAL300004492819	0	49	0.0	-74.12	347.08	8.27	-65.85
CC(C)[N@H+]1C2CCC1CN(C(=O)C1=CC=NC3=C(C(=O)[O-])C=NN31)CC2	REAL300004492819	1	49	0.0	-89.01	358.80	8.45	-80.56
CC(C)[N@@H+]1C2CCC1CN(C(=O)C1=C(CC(=O)[O-])C3=CC=CC=C3N1)CC2	REAL300004492820	0	54	0.0	-81.87	372.08	10.26	-71.61
CC(C)[N@H+]1C2CCC1CN(C(=O)C1=C(CC(=O)[O-])C3=CC=CC=C3N1)CC2	REAL300004492820	1	54	0.0	-80.30	387.75	10.69	-69.61
CC(C)[N@@H+]1C2CCC1CN(C(=O)C1=NOC(C(=O)[O-])=C1)CC2	REAL300004492821	0	43	0.0	-59.44	309.16	7.67	-51.77
CC(C)[N@H+]1C2CCC1CN(C(=O)C1=NOC(C(=O)[O-])=C1)CC2	REAL300004492821	1	43	0.0	-55.59	318.43	7.57	-48.02
CC(C)[N@@H+]1C2CCC1CN(C(=O)C1(C(=O)[O-])CCCC1)CC2	REAL300004492822	0	50	0.0	-57.39	317.29	8.53	-48.86
CC(C)[N@H+]1C2CCC1CN(C(=O)C1(C(=O)[O-])CCCC1)CC2	REAL300004492822	1	50	0.0	-41.28	329.82	9.00	-32.28
CC(C)[N@@H+]1C2CCC1CN(C(=O)CC1CCCC3=CC=C(C(=O)[O-])C=C31)CC2	REAL300004492823	0	60	0.0	-69.37	409.92	12.73	-56.64
CC(C)[N@H+]1C2CCC1CN(C(=O)CC1CCCC3=CC=C(C(=O)[O-])C=C31)CC2	REAL300004492823	1	60	0.0	-68.58	403.59	12.31	-56.27
CC1=C(C(=O)N2CCC3CCC(C2)[N@@H+]3C(C)C)C=C(C(=O)[O-])O1	REAL300004492824	0	47	0.0	-65.52	336.48	8.49	-57.03
CC1=C(C(=O)N2CCC3CCC(C2)[N@H+]3C(C)C)C=C(C(=O)[O-])O1	REAL300004492824	1	47	0.0	-57.81	337.82	8.56	-49.25
CC1=C(C(=O)[O-])OC(C(=O)N2CCC3CCC(C2)[N@@H+]3C(C)C)=C1	REAL300004492825	0	47	0.0	-53.58	326.09	8.33	-45.25
CC1=C(C(=O)[O-])OC(C(=O)N2CCC3CCC(C2)[N@H+]3C(C)C)=C1	REAL300004492825	1	47	0.0	-51.84	340.70	8.45	-43.39
CC(C)[N@@H+]1C2CCC1CN(C(=O)CN1C=C(C(=O)[O-])C=N1)CC2	REAL300004492826	0	47	0.0	-75.72	346.88	7.85	-67.87
CC(C)[N@H+]1C2CCC1CN(C(=O)CN1C=C(C(=O)[O-])C=N1)CC2	REAL300004492826	1	47	0.0	-78.71	337.67	7.88	-70.83
CC(C)[N@@H+]1C2CCC1CN(C(=O)C1=CC=C(C=CC(=O)[O-])O1)CC2	REAL300004492827	0	48	0.0	-58.32	340.11	8.94	-49.38
CC(C)[N@H+]1C2CCC1CN(C(=O)C1=CC=C(C=CC(=O)[O-])O1)CC2	REAL300004492827	1	48	0.0	-58.89	347.86	9.48	-49.41
CC(C)[N@@H+]1C2CCC1CN(C(=O)C1(C(=O)[O-])CC3(CCC3)C1)CC2	REAL300004492828	0	54	0.0	-62.68	355.43	9.88	-52.80
CC(C)[N@H+]1C2CCC1CN(C(=O)C1(C(=O)[O-])CC3(CCC3)C1)CC2	REAL300004492828	1	54	0.0	-53.62	362.88	10.01	-43.61
CC(C)[N@@H+]1C2CCC1CN(C(=O)C1=CC=C(OCC(=O)[O-])C=C1)CC2	REAL300004492829	0	51	0.0	-67.77	364.02	9.94	-57.83
CC(C)[N@H+]1C2CCC1CN(C(=O)C1=CC=C(OCC(=O)[O-])C=C1)CC2	REAL300004492829	1	51	0.0	-67.82	367.24	9.55	-58.27
CC(C)[N@@H+]1C2CCC1CN(C(=O)C1CC(C(=O)[O-])=NN1C1=CC=CC=C1)CC2	REAL300004492830	0	56	0.0	-69.38	401.51	10.44	-58.94
CC(C)[N@H+]1C2CCC1CN(C(=O)C1CC(C(=O)[O-])=NN1C1=CC=CC=C1)CC2	REAL300004492830	1	56	0.0	-72.52	401.69	10.16	-62.36
CC(C)[N@@H+]1C2CCC1CN(C(=O)CCSCC(=O)[O-])CC2	REAL300004492831	0	47	0.0	-67.32	341.18	8.99	-58.33
CC(C)[N@H+]1C2CCC1CN(C(=O)CCSCC(=O)[O-])CC2	REAL300004492831	1	47	0.0	-67.27	340.80	9.00	-58.27
CC(C)[N@@H+]1C2CCC1CN(C(=O)C1=CC=C(C(=O)[O-])C=N1)CC2	REAL300004492832	0	46	0.0	-58.82	318.51	8.11	-50.71
CC(C)[N@H+]1C2CCC1CN(C(=O)C1=CC=C(C(=O)[O-])C=N1)CC2	REAL300004492832	1	46	0.0	-56.59	333.36	8.35	-48.24
CC(C)[N@@H+]1C2CCC1CN(C(=O)C1=CC(C(=O)[O-])=NN1C)CC2	REAL300004492833	0	47	0.0	-63.73	334.38	7.48	-56.25
CC(C)[N@H+]1C2CCC1CN(C(=O)C1=CC(C(=O)[O-])=NN1C)CC2	REAL300004492833	1	47	0.0	-63.10	333.85	7.42	-55.68
CC(C)[N@@H+]1C2CCC1CN(C(=O)[C@H]1C[C@@H](C)[C@H](C(=O)[O-])O1)CC2	REAL300004492834	0	51	0.0	-71.62	343.13	8.74	-62.88
CC(C)[N@H+]1C2CCC1CN(C(=O)[C@H]1C[C@@H](C)[C@H](C(=O)[O-])O1)CC2	REAL300004492834	1	51	0.0	-69.67	358.08	9.07	-60.60
CC(C)[N@@H+]1C2CCC1CN(C(=O)C(C)(C)CCC(=O)[O-])CC2	REAL300004492835	0	52	0.0	-75.24	335.89	8.68	-66.56
CC(C)[N@H+]1C2CCC1CN(C(=O)C(C)(C)CCC(=O)[O-])CC2	REAL300004492835	1	52	0.0	-75.90	346.63	8.84	-67.06
CC(C)[N@@H+]1C2CCC1CN(C(=O)C1=CC=C(CC(=O)[O-])C=C1)CC2	REAL300004492836	0	50	0.0	-64.35	355.16	10.43	-53.92
CC(C)[N@H+]1C2CCC1CN(C(=O)C1=CC=C(CC(=O)[O-])C=C1)CC2	REAL300004492836	1	50	0.0	-62.86	358.40	10.05	-52.81
CC(C)[N@@H+]1C2CCC1CN(C(=O)C1=CC=C(C=CC(=O)[O-])C=C1)CC2	REAL300004492837	0	51	0.0	-72.84	365.12	10.94	-61.90
CC(C)[N@H+]1C2CCC1CN(C(=O)C1=CC=C(C=CC(=O)[O-])C=C1)CC2	REAL300004492837	1	51	0.0	-69.20	365.07	10.99	-58.21
CC(C)[N@@H+]1C2CCC1CN(C(=O)C=CC1=CC(C(=O)[O-])=CO1)CC2	REAL300004492838	0	48	0.0	-70.99	342.46	8.77	-62.22
CC(C)[N@H+]1C2CCC1CN(C(=O)C=CC1=CC(C(=O)[O-])=CO1)CC2	REAL300004492838	1	48	0.0	-70.61	357.60	8.85	-61.76
CC(C)[N@@H+]1C2CCC1CN(C(=O)C1=CC=CC=C1CCC(=O)[O-])CC2	REAL300004492839	0	53	0.0	-73.80	357.32	10.32	-63.48
CC(C)[N@H+]1C2CCC1CN(C(=O)C1=CC=CC=C1CCC(=O)[O-])CC2	REAL300004492839	1	53	0.0	-59.91	375.77	10.84	-49.07
CC(C)[N@@H+]1C2CCC1CN(C(=O)COCC1=C(C(=O)[O-])N=CO1)CC2	REAL300004492840	0	50	0.0	-77.58	364.08	5.59	-71.99
CC(C)[N@H+]1C2CCC1CN(C(=O)COCC1=C(C(=O)[O-])N=CO1)CC2	REAL300004492840	1	50	0.0	-73.13	372.68	5.61	-67.52
CC(C)[N@@H+]1C2CCC1CN(C(=O)C=CC1=CC=C(C(=O)[O-])O1)CC2	REAL300004492841	0	48	0.0	-63.95	343.71	9.12	-54.83
CC(C)[N@H+]1C2CCC1CN(C(=O)C=CC1=CC=C(C(=O)[O-])O1)CC2	REAL300004492841	1	48	0.0	-64.29	351.00	9.60	-54.69
CC(C)[N@@H+]1C2CCC1CN(C(=O)[C@H]1CC[C@@H](C(=O)[O-])C1)CC2	REAL300004492842	0	50	0.0	-79.63	323.52	8.63	-71.00
CC(C)[N@H+]1C2CCC1CN(C(=O)[C@H]1CC[C@@H](C(=O)[O-])C1)CC2	REAL300004492842	1	50	0.0	-76.58	346.51	9.65	-66.93
CC1=CC=C(C(=O)N2CCC3CCC(C2)[N@@H+]3C(C)C)C=C1C(=O)[O-]	REAL300004492843	0	50	0.0	-83.39	346.95	9.99	-73.40
CC1=CC=C(C(=O)N2CCC3CCC(C2)[N@H+]3C(C)C)C=C1C(=O)[O-]	REAL300004492843	1	50	0.0	-73.35	358.37	10.41	-62.94
CC(C)[N@@H+]1C2CCC1CN(C(=O)C1=CN=CC(C(=O)[O-])=C1)CC2	REAL300004492844	0	46	0.0	-72.81	322.34	7.48	-65.33
CC(C)[N@H+]1C2CCC1CN(C(=O)C1=CN=CC(C(=O)[O-])=C1)CC2	REAL300004492844	1	46	0.0	-72.07	314.20	7.04	-65.03
CC1=NC=C(C(=O)[O-])C=C1C(=O)N1CCC2CCC(C1)[N@@H+]2C(C)C	REAL300004492845	0	49	0.0	-60.49	344.08	7.97	-52.52
CC1=NC=C(C(=O)[O-])C=C1C(=O)N1CCC2CCC(C1)[N@H+]2C(C)C	REAL300004492845	1	49	0.0	-60.91	353.47	8.25	-52.66
CC(C)[N@@H+]1C2CCC1CN(C(=O)CN1C=CC(C(=O)[O-])=N1)CC2	REAL300004492846	0	47	0.0	-91.39	337.43	7.91	-83.48
CC(C)[N@H+]1C2CCC1CN(C(=O)CN1C=CC(C(=O)[O-])=N1)CC2	REAL300004492846	1	47	0.0	-87.87	337.00	7.91	-79.96
CC(C)[N@@H+]1C2CCC1CN(C(=O)CCCN1C=CC(C(=O)[O-])=N1)CC2	REAL300004492847	0	53	0.0	-88.03	368.13	8.71	-79.32
CC(C)[N@H+]1C2CCC1CN(C(=O)CCCN1C=CC(C(=O)[O-])=N1)CC2	REAL300004492847	1	53	0.0	-88.49	380.98	9.34	-79.15
CC(C)[N@@H+]1C2CCC1CN(C(=O)[C@H]1CC[C@@H](CCC(=O)[O-])O1)CC2	REAL300004492848	0	54	0.0	-82.20	357.65	8.95	-73.25
CC(C)[N@H+]1C2CCC1CN(C(=O)[C@H]1CC[C@@H](CCC(=O)[O-])O1)CC2	REAL300004492848	1	54	0.0	-80.83	365.45	9.21	-71.62
CC(C)[N@@H+]1C2CCC1CN(C(=O)CC[C@@H]1C[C@H](C(=O)[O-])CO1)CC2	REAL300004492849	0	54	0.0	-70.31	373.52	8.62	-61.69
CC(C)[N@H+]1C2CCC1CN(C(=O)CC[C@@H]1C[C@H](C(=O)[O-])CO1)CC2	REAL300004492849	1	54	0.0	-69.41	374.76	8.67	-60.74
CC1=C(C(=O)N2CCC3CCC(C2)[N@@H+]3C(C)C)OC(C(=O)[O-])=C1	REAL300004492850	0	47	0.0	-53.60	325.96	8.44	-45.16
CC1=C(C(=O)N2CCC3CCC(C2)[N@H+]3C(C)C)OC(C(=O)[O-])=C1	REAL300004492850	1	47	0.0	-51.54	340.84	8.86	-42.68
CC(C)[N@@H+]1C2CCC1CN(C(=O)[C@@H]1C3C=CC(CC3)[C@@H]1C(=O)[O-])CC2	REAL300004492851	0	55	0.0	-41.22	355.75	10.39	-30.83
CC(C)[N@H+]1C2CCC1CN(C(=O)[C@@H]1C3C=CC(CC3)[C@@H]1C(=O)[O-])CC2	REAL300004492851	1	55	0.0	-69.78	359.55	10.88	-58.90
CC(C)[N@@H+]1C2CCC1CN(C(=O)[C@H]1CCCC[C@H]1C(=O)[O-])CC2	REAL300004492852	0	53	0.0	-64.42	349.67	10.20	-54.22
CC(C)[N@H+]1C2CCC1CN(C(=O)[C@H]1CCCC[C@H]1C(=O)[O-])CC2	REAL300004492852	1	53	0.0	-61.60	350.87	9.88	-51.72
CC(C)[N@@H+]1C2CCC1CN(C(=O)CN1CCCC(C(=O)[O-])C1)CC2	REAL300004492853	1	55	0.0	-74.77	366.21	7.44	-67.33
CC(C)[N@H+]1C2CCC1CN(C(=O)CN1CCCC(C(=O)[O-])C1)CC2	REAL300004492853	1	55	0.0	-75.29	370.77	7.81	-67.48
CC(C)[N@@H+]1C2CCC1CN(C(=O)C1(C(=O)[O-])CC1C1=CC=CC=C1)CC2	REAL300004492854	0	54	0.0	-52.14	381.97	11.85	-40.29
CC(C)[N@H+]1C2CCC1CN(C(=O)C1(C(=O)[O-])CC1C1=CC=CC=C1)CC2	REAL300004492854	1	54	0.0	-42.73	377.21	11.57	-31.16
CC(C)[N@@H+]1C2CCC1CN(C(=O)C1=C(CC(=O)[O-])C3=CC=CC=C3N1)CC2	REAL300004492855	0	54	0.0	-81.87	372.08	10.26	-71.61
CC(C)[N@H+]1C2CCC1CN(C(=O)C1=C(CC(=O)[O-])C3=CC=CC=C3N1)CC2	REAL300004492855	1	54	0.0	-80.30	387.75	10.69	-69.61
CC(C)[N@@H+]1C2CCC1CN(C(=O)CN1C=C(C(=O)[O-])C3=CC=CC=C31)CC2	REAL300004492856	0	54	0.0	-85.25	398.19	11.82	-73.43
CC(C)[N@H+]1C2CCC1CN(C(=O)CN1C=C(C(=O)[O-])C3=CC=CC=C31)CC2	REAL300004492856	1	54	0.0	-88.12	389.33	11.89	-76.23
CC(C)[N@@H+]1C2CCC1CN(C(=O)C1CC3(CC3C(=O)[O-])C1)CC2	REAL300004492857	0	51	0.0	-67.36	361.43	10.02	-57.34
CC(C)[N@H+]1C2CCC1CN(C(=O)C1CC3(CC3C(=O)[O-])C1)CC2	REAL300004492857	1	51	0.0	-68.96	350.68	10.06	-58.90
CC(C)[N@@H+]1C2CCC1CN(C(=O)[C@H]1C[C@]1(C(=O)[O-])C(C)C)CC2	REAL300004492858	0	53	0.0	-70.92	369.16	11.40	-59.52
CC(C)[N@H+]1C2CCC1CN(C(=O)[C@H]1C[C@]1(C(=O)[O-])C(C)C)CC2	REAL300004492858	1	53	0.0	-73.41	354.35	10.32	-63.09
CC1=CC=C(C(=O)[O-])C=C1C(=O)N1CCC2CCC(C1)[N@@H+]2C(C)C	REAL300004492859	0	50	0.0	-63.06	359.67	10.47	-52.59
CC1=CC=C(C(=O)[O-])C=C1C(=O)N1CCC2CCC(C1)[N@H+]2C(C)C	REAL300004492859	1	50	0.0	-66.82	351.20	10.13	-56.69
CC(C)[N@@H+]1C2CCC1CN(C(=O)C1CC(C)(C(=O)[O-])C1)CC2	REAL300004492860	0	50	0.0	-76.29	339.71	9.13	-67.16
CC(C)[N@H+]1C2CCC1CN(C(=O)C1CC(C)(C(=O)[O-])C1)CC2	REAL300004492860	1	50	0.0	-67.64	343.40	8.97	-58.67
CC(C)[N@@H+]1C2CCC1CN(C(=O)C1=C(C(=O)[O-])SC=C1)CC2	REAL300004492861	0	44	0.0	-58.26	328.77	9.73	-48.53
CC(C)[N@H+]1C2CCC1CN(C(=O)C1=C(C(=O)[O-])SC=C1)CC2	REAL300004492861	1	44	0.0	-62.89	327.50	9.35	-53.54
CC(C)[N@@H+]1C2CCC1CN(C(=O)C1=CC(C(=O)[O-])=NN1)CC2	REAL300004492862	0	44	0.0	-71.54	317.31	6.77	-64.77
CC(C)[N@H+]1C2CCC1CN(C(=O)C1=CC(C(=O)[O-])=NN1)CC2	REAL300004492862	1	44	0.0	-73.32	318.09	5.92	-67.40
CC1=C(C(=O)[O-])C=NC=C1C(=O)N1CCC2CCC(C1)[N@@H+]2C(C)C	REAL300004492863	0	49	0.0	-59.91	349.80	8.52	-51.39
CC1=C(C(=O)[O-])C=NC=C1C(=O)N1CCC2CCC(C1)[N@H+]2C(C)C	REAL300004492863	1	49	0.0	-62.41	348.27	8.10	-54.31
CC1=CC(C(=O)[O-])=CC=C1C(=O)N1CCC2CCC(C1)[N@@H+]2C(C)C	REAL300004492864	0	50	0.0	-68.07	339.14	9.54	-58.53
CC1=CC(C(=O)[O-])=CC=C1C(=O)N1CCC2CCC(C1)[N@H+]2C(C)C	REAL300004492864	1	50	0.0	-69.94	350.61	10.13	-59.81
CC(C)[N@@H+]1C2CCC1CN(C(=O)C1=CC=C(C(=O)[O-])C=C1Cl)CC2	REAL300004492865	0	47	0.0	-67.50	333.02	9.39	-58.11
CC(C)[N@H+]1C2CCC1CN(C(=O)C1=CC=C(C(=O)[O-])C=C1Cl)CC2	REAL300004492865	1	47	0.0	-61.79	355.99	10.40	-51.39
CC(C)[N@@H+]1C2CCC1CN(C(=O)C1CC3(CC(C(=O)[O-])C3)C1)CC2	REAL300004492866	0	54	0.0	-70.56	357.74	9.93	-60.63
CC(C)[N@H+]1C2CCC1CN(C(=O)C1CC3(CC(C(=O)[O-])C3)C1)CC2	REAL300004492866	1	54	0.0	-69.99	376.81	10.47	-59.52
COC1=CC(C(=O)[O-])=NC(C(=O)N2CCC3CCC(C2)[N@@H+]3C(C)C)=C1	REAL300004492867	0	50	0.0	-47.85	349.03	7.48	-40.37
COC1=CC(C(=O)[O-])=NC(C(=O)N2CCC3CCC(C2)[N@H+]3C(C)C)=C1	REAL300004492867	1	50	0.0	-47.27	363.37	8.49	-38.78
CC(C)[N@@H+]1C2CCC1CN(C(=O)C1=CC=C(C(=O)[O-])N1C)CC2	REAL300004492868	0	48	0.0	-72.24	313.75	7.92	-64.32
CC(C)[N@H+]1C2CCC1CN(C(=O)C1=CC=C(C(=O)[O-])N1C)CC2	REAL300004492868	1	48	0.0	-69.99	319.43	8.18	-61.81
CC(C)[N@@H+]1C2CCC1CN(C(=O)C1(C(=O)[O-])CC=CC1)CC2	REAL300004492869	0	48	0.0	-53.65	324.44	9.18	-44.47
CC(C)[N@H+]1C2CCC1CN(C(=O)C1(C(=O)[O-])CC=CC1)CC2	REAL300004492869	1	48	0.0	-44.65	325.07	8.77	-35.88
CC(C)[N@@H+]1C2CCC1CN(C(=O)C1=CC=C(CCC(=O)[O-])C=C1)CC2	REAL300004492870	0	53	0.0	-67.23	376.56	11.23	-56.00
CC(C)[N@H+]1C2CCC1CN(C(=O)C1=CC=C(CCC(=O)[O-])C=C1)CC2	REAL300004492870	1	53	0.0	-66.97	376.56	11.29	-55.68
CC1=NNC(C(=O)N2CCC3CCC(C2)[N@@H+]3C(C)C)=C1C(=O)[O-]	REAL300004492871	0	47	0.0	-78.87	322.23	7.49	-71.38
CC1=NNC(C(=O)N2CCC3CCC(C2)[N@H+]3C(C)C)=C1C(=O)[O-]	REAL300004492871	1	47	0.0	-61.42	325.95	5.97	-55.45
CC1=C(C(=O)[O-])C(C(=O)N2CCC3CCC(C2)[N@@H+]3C(C)C)=NN1	REAL300004492871	1	47	0.0	-74.18	312.59	7.50	-66.68
CC1=C(C(=O)[O-])C(C(=O)N2CCC3CCC(C2)[N@H+]3C(C)C)=NN1	REAL300004492871	1	47	0.0	-72.08	335.02	7.96	-64.12
CC(C)[N@@H+]1C2CCC1CN(C(=O)CC1(CC(=O)[O-])CC1)CC2	REAL300004492872	0	50	0.0	-61.08	347.31	9.87	-51.21
CC(C)[N@H+]1C2CCC1CN(C(=O)CC1(CC(=O)[O-])CC1)CC2	REAL300004492872	1	50	0.0	-63.08	350.58	9.98	-53.10
CC(C)[N@@H+]1C2CCC1CN(C(=O)C1CC3(C1)C(C(=O)[O-])C3(F)F)CC2	REAL300004492873	0	51	0.0	-56.96	355.16	9.94	-47.02
CC(C)[N@H+]1C2CCC1CN(C(=O)C1CC3(C1)C(C(=O)[O-])C3(F)F)CC2	REAL300004492873	1	51	0.0	-67.12	372.36	10.15	-56.97
CC(C)[N@@H+]1C2CCC1CN(C(=O)C1=CSC(C(=O)[O-])=N1)CC2	REAL300004492874	0	43	0.0	-48.51	311.19	7.00	-41.51
CC(C)[N@H+]1C2CCC1CN(C(=O)C1=CSC(C(=O)[O-])=N1)CC2	REAL300004492874	1	43	0.0	-46.75	325.79	7.17	-39.58
CC1=C(C(=O)N2CCC3CCC(C2)[N@@H+]3C(C)C)C=C(C(=O)[O-])S1	REAL300004492875	0	47	0.0	-57.57	336.42	8.99	-48.58
CC1=C(C(=O)N2CCC3CCC(C2)[N@H+]3C(C)C)C=C(C(=O)[O-])S1	REAL300004492875	1	47	0.0	-58.38	333.32	8.88	-49.50
CC(C)[N@@H+]1C2CCC1CN(C(=O)C1=CC3=C(SC(C(=O)[O-])=C3)S1)CC2	REAL300004492876	0	47	0.0	-72.99	349.74	9.58	-63.41
CC(C)[N@H+]1C2CCC1CN(C(=O)C1=CC3=C(SC(C(=O)[O-])=C3)S1)CC2	REAL300004492876	1	47	0.0	-73.52	364.48	9.80	-63.72
COC1=CC(C(=O)[O-])=C(Cl)C(C(=O)N2CCC3CCC(C2)[N@@H+]3C(C)C)=C1	REAL300004492877	0	51	0.0	-71.37	371.12	9.36	-62.01
COC1=CC(C(=O)[O-])=C(Cl)C(C(=O)N2CCC3CCC(C2)[N@H+]3C(C)C)=C1	REAL300004492877	1	51	0.0	-71.65	373.34	8.97	-62.68
CC1=C(C(=O)[O-])C=CC(F)=C1C(=O)N1CCC2CCC(C1)[N@@H+]2C(C)C	REAL300004492878	0	50	0.0	-61.16	365.44	10.52	-50.64
CC1=C(C(=O)[O-])C=CC(F)=C1C(=O)N1CCC2CCC(C1)[N@H+]2C(C)C	REAL300004492878	1	50	0.0	-60.91	363.77	9.65	-51.26
CC(C)[N@@H+]1C2CCC1CN(C(=O)C1=CC3=C(C(=O)[O-])C=CC=C3S1)CC2	REAL300004492879	0	50	0.0	-81.06	355.06	10.26	-70.80
CC(C)[N@H+]1C2CCC1CN(C(=O)C1=CC3=C(C(=O)[O-])C=CC=C3S1)CC2	REAL300004492879	1	50	0.0	-81.77	369.84	10.50	-71.27
CC(C)[N@@H+]1C2CCC1CN(C(=O)CCC1=CC=CN=C1C(=O)[O-])CC2	REAL300004492880	0	52	0.0	-63.16	373.61	9.20	-53.96
CC(C)[N@H+]1C2CCC1CN(C(=O)CCC1=CC=CN=C1C(=O)[O-])CC2	REAL300004492880	1	52	0.0	-71.72	373.18	8.85	-62.87
CC(C)[N@@H+]1C2CCC1CN(C(=O)C13CC(C(=O)[O-])(C1)CO3)CC2	REAL300004492881	0	49	0.0	-60.06	344.27	8.33	-51.73
CC(C)[N@H+]1C2CCC1CN(C(=O)C13CC(C(=O)[O-])(C1)CO3)CC2	REAL300004492881	1	49	0.0	-61.60	346.42	7.66	-53.94
CC(C)[N@@H+]1C2CCC1CN(C(=O)/C=C/C1=CC=C(C(=O)[O-])C=C1)CC2	REAL300004492882	0	51	0.0	-72.60	357.63	10.52	-62.08
CC(C)[N@H+]1C2CCC1CN(C(=O)/C=C/C1=CC=C(C(=O)[O-])C=C1)CC2	REAL300004492882	1	51	0.0	-74.39	373.09	10.63	-63.76
CC(C)[N@@H+]1C2CCC1CN(C(=O)C1(C(=O)[O-])CC3(CCC3)C1)CC2	REAL300004492883	0	54	0.0	-62.68	355.43	9.88	-52.80
CC(C)[N@H+]1C2CCC1CN(C(=O)C1(C(=O)[O-])CC3(CCC3)C1)CC2	REAL300004492883	1	54	0.0	-53.62	362.88	10.01	-43.61
CC(C)[N@@H+]1C2CCC1CN(C(=O)C1=C(C(=O)[O-])C=NN1C)CC2	REAL300004492884	0	47	0.0	-70.41	315.52	6.11	-64.30
CC(C)[N@H+]1C2CCC1CN(C(=O)C1=C(C(=O)[O-])C=NN1C)CC2	REAL300004492884	1	47	0.0	-58.86	345.61	7.11	-51.75
CC(C)[N@@H+]1C2CCC1CN(C(=O)C1=CC3=C(N1)C(C(=O)[O-])=CS3)CC2	REAL300004492885	0	48	0.0	-56.08	358.76	9.59	-46.49
CC(C)[N@H+]1C2CCC1CN(C(=O)C1=CC3=C(N1)C(C(=O)[O-])=CS3)CC2	REAL300004492885	1	48	0.0	-59.42	353.01	9.03	-50.39
CC(C)[N@@H+]1C2CCC1CN(C(=O)C1=CC3=C(C=C(C(=O)[O-])S3)N1)CC2	REAL300004492886	0	48	0.0	-68.62	358.20	9.80	-58.82
CC(C)[N@H+]1C2CCC1CN(C(=O)C1=CC3=C(C=C(C(=O)[O-])S3)N1)CC2	REAL300004492886	1	48	0.0	-71.91	353.20	9.16	-62.75
CC(C)[N@@H+]1C2CCC1CN(C(=O)C1=CC3=C(N1)C(C(=O)[O-])=CO3)CC2	REAL300004492887	0	48	0.0	-58.03	350.11	8.74	-49.29
CC(C)[N@H+]1C2CCC1CN(C(=O)C1=CC3=C(N1)C(C(=O)[O-])=CO3)CC2	REAL300004492887	1	48	0.0	-61.04	344.25	8.18	-52.86
CC1=C(C(=O)[O-])C=CC=C1C(=O)N1CCC2CCC(C1)[N@@H+]2C(C)C	REAL300004492888	0	50	0.0	-70.31	327.63	9.27	-61.04
CC1=C(C(=O)[O-])C=CC=C1C(=O)N1CCC2CCC(C1)[N@H+]2C(C)C	REAL300004492888	1	50	0.0	-68.48	337.82	9.63	-58.85
CC(C)[N@@H+]1C2CCC1CN(C(=O)C=CC1=CC=C(C(=O)[O-])N=C1)CC2	REAL300004492889	0	50	0.0	-73.47	353.40	8.75	-64.72
CC(C)[N@H+]1C2CCC1CN(C(=O)C=CC1=CC=C(C(=O)[O-])N=C1)CC2	REAL300004492889	1	50	0.0	-71.34	369.76	9.65	-61.69
C=C1CCC1(C(=O)[O-])C(=O)N1CCC2CCC(C1)[N@@H+]2C(C)C	REAL300004492890	0	48	0.0	-40.62	325.42	8.92	-31.70
C=C1CCC1(C(=O)[O-])C(=O)N1CCC2CCC(C1)[N@H+]2C(C)C	REAL300004492890	1	48	0.0	-52.28	324.14	8.71	-43.57
CC(C)[N@@H+]1C2CCC1CN(C(=O)C1=CC(C(=O)[O-])=CS1)CC2	REAL300004492891	0	44	0.0	-76.60	325.89	8.64	-67.96
CC(C)[N@H+]1C2CCC1CN(C(=O)C1=CC(C(=O)[O-])=CS1)CC2	REAL300004492891	1	44	0.0	-77.28	327.93	8.26	-69.02
CC(C)[N@@H+]1C2CCC1CN(C(=O)[C@@H]1[C@H]3CC[C@H](O3)[C@@H]1C(=O)[O-])CC2	REAL300004492892	0	52	0.0	-66.77	343.75	7.48	-59.29
CC(C)[N@H+]1C2CCC1CN(C(=O)[C@@H]1[C@H]3CC[C@H](O3)[C@@H]1C(=O)[O-])CC2	REAL300004492892	1	52	0.0	-66.40	357.68	8.40	-58.00
CC(C)[N@@H+]1C2CCC1CN(C(=O)C1=CC=CC3=C(C(=O)[O-])C=CC=C13)CC2	REAL300004492893	0	53	0.0	-68.57	379.74	11.97	-56.60
CC(C)[N@H+]1C2CCC1CN(C(=O)C1=CC=CC3=C(C(=O)[O-])C=CC=C13)CC2	REAL300004492893	1	53	0.0	-71.41	364.66	11.18	-60.23
CC(C)[N@@H+]1C2CCC1CN(C(=O)[C@@]1(C(C)C)C[C@H]1C(=O)[O-])CC2	REAL300004492894	0	53	0.0	-63.76	352.31	9.74	-54.02
CC(C)[N@H+]1C2CCC1CN(C(=O)[C@@]1(C(C)C)C[C@H]1C(=O)[O-])CC2	REAL300004492894	1	53	0.0	-68.47	341.14	9.76	-58.71
CC1=CC(C(=O)[O-])=CC=C1CC(=O)N1CCC2CCC(C1)[N@@H+]2C(C)C	REAL300004492895	0	53	0.0	-83.74	372.72	10.95	-72.79
CC1=CC(C(=O)[O-])=CC=C1CC(=O)N1CCC2CCC(C1)[N@H+]2C(C)C	REAL300004492895	1	53	0.0	-81.92	380.75	10.52	-71.40
CC(C)[N@@H+]1C2CCC1CN(C(=O)CC1=CC(C(=O)[O-])=CS1)CC2	REAL300004492896	0	47	0.0	-76.69	347.55	9.61	-67.08
CC(C)[N@H+]1C2CCC1CN(C(=O)CC1=CC(C(=O)[O-])=CS1)CC2	REAL300004492896	1	47	0.0	-80.04	347.52	9.62	-70.42
CC(C)[N@@H+]1C2CCC1CN(C(=O)CC1=CC=C(C(=O)[O-])C(F)=C1)CC2	REAL300004492897	0	50	0.0	-85.06	360.54	10.49	-74.57
CC(C)[N@H+]1C2CCC1CN(C(=O)CC1=CC=C(C(=O)[O-])C(F)=C1)CC2	REAL300004492897	1	50	0.0	-81.94	369.02	10.45	-71.49
CC(C)[N@@H+]1C2CCC1CN(C(=O)[C@H]1[C@@H](C(=O)[O-])C1(C)C)CC2	REAL300004492898	0	50	0.0	-66.18	330.86	8.87	-57.31
CC(C)[N@H+]1C2CCC1CN(C(=O)[C@H]1[C@@H](C(=O)[O-])C1(C)C)CC2	REAL300004492898	1	50	0.0	-54.99	341.93	9.43	-45.56
CC(C)[N@@H+]1C2CCC1CN(C(=O)C1=C3CCCCC3=C(C(=O)[O-])S1)CC2	REAL300004492899	0	54	0.0	-62.07	385.11	11.34	-50.73
CC(C)[N@H+]1C2CCC1CN(C(=O)C1=C3CCCCC3=C(C(=O)[O-])S1)CC2	REAL300004492899	1	54	0.0	-61.43	384.33	10.78	-50.65
CC(C)[N@@H+]1C2CCC1CN(C(=O)C13CCC(C(=O)[O-])(CC1)CC3)CC2	REAL300004492900	0	57	0.0	-72.76	361.59	10.03	-62.73
CC(C)[N@H+]1C2CCC1CN(C(=O)C13CCC(C(=O)[O-])(CC1)CC3)CC2	REAL300004492900	1	57	0.0	-71.25	373.68	10.04	-61.21
C[N@@H+]1CCN(C(=O)C2=CC=C(C(=O)[O-])C=C2)CC1CC1=CC=CC=C1	REAL300004492901	1	47	0.0	-86.08	364.78	10.83	-75.25
C[N@H+]1CCN(C(=O)C2=CC=C(C(=O)[O-])C=C2)CC1CC1=CC=CC=C1	REAL300004492901	1	47	0.0	-76.60	355.15	10.54	-66.06
C[N@@H+]1CCN(C(=O)C2=CC=CC(OCC(=O)[O-])=C2)CC1CC1=CC=CC=C1	REAL300004492902	1	51	0.0	-90.13	395.80	11.09	-79.04
C[N@H+]1CCN(C(=O)C2=CC=CC(OCC(=O)[O-])=C2)CC1CC1=CC=CC=C1	REAL300004492902	1	51	0.0	-92.79	395.08	11.10	-81.69
C[N@@H+]1CCN(C(=O)C2=CC=CC(C(=O)[O-])=C2)CC1CC1=CC=CC=C1	REAL300004492903	1	47	0.0	-93.50	364.20	10.84	-82.66
C[N@H+]1CCN(C(=O)C2=CC=CC(C(=O)[O-])=C2)CC1CC1=CC=CC=C1	REAL300004492903	1	47	0.0	-90.44	365.97	10.85	-79.59
C[N@@H+]1CCN(C(=O)C2=CC=CC(C(=O)[O-])=N2)CC1CC1=CC=CC=C1	REAL300004492905	1	46	0.0	-58.21	361.61	9.90	-48.31
C[N@H+]1CCN(C(=O)C2=CC=CC(C(=O)[O-])=N2)CC1CC1=CC=CC=C1	REAL300004492905	1	46	0.0	-54.13	361.67	9.91	-44.22
CC(SC1=CC=CC=C1C(=O)N1CC[N@H+](C)C(CC2=CC=CC=C2)C1)C(=O)[O-]	REAL300004492906	1	54	0.0	-93.18	417.68	12.55	-80.63
CC(SC1=CC=CC=C1C(=O)N1CC[N@@H+](C)C(CC2=CC=CC=C2)C1)C(=O)[O-]	REAL300004492906	1	54	0.0	-87.87	422.21	12.62	-75.25
C[N@@H+]1CCN(C(=O)CCC2=CC=C(C(=O)[O-])C=C2)CC1CC1=CC=CC=C1	REAL300004492907	1	53	0.0	-85.94	412.76	12.72	-73.22
C[N@H+]1CCN(C(=O)CCC2=CC=C(C(=O)[O-])C=C2)CC1CC1=CC=CC=C1	REAL300004492907	1	53	0.0	-86.03	412.68	12.71	-73.32
C[N@@H+]1CCN(C(=O)C2=CC=NC(C(=O)[O-])=C2)CC1CC1=CC=CC=C1	REAL300004492908	1	46	0.0	-95.79	360.10	9.07	-86.72
C[N@H+]1CCN(C(=O)C2=CC=NC(C(=O)[O-])=C2)CC1CC1=CC=CC=C1	REAL300004492908	1	46	0.0	-97.93	360.02	9.07	-88.86
C[N@@H+]1CCN(C(=O)C=CC2=CC=C(C(=O)[O-])C=C2)CC1CC1=CC=CC=C1	REAL300004492909	1	51	0.0	-86.95	400.12	12.38	-74.57
C[N@H+]1CCN(C(=O)C=CC2=CC=C(C(=O)[O-])C=C2)CC1CC1=CC=CC=C1	REAL300004492909	1	51	0.0	-81.96	390.79	12.12	-69.84
C[N@@H+]1CCN(C(=O)C2=CC(C(=O)[O-])=CC([N+](=O)[O-])=C2)CC1CC1=CC=CC=C1	REAL300004492910	1	49	0.0	-66.23	391.92	11.45	-54.78
C[N@H+]1CCN(C(=O)C2=CC(C(=O)[O-])=CC([N+](=O)[O-])=C2)CC1CC1=CC=CC=C1	REAL300004492910	1	49	0.0	-61.61	384.85	11.24	-50.37
C[N@@H+]1CCN(C(=O)C2=CC(C(=O)[O-])=CC([N+](=O)[O-])=C2)CC1CC1=CC=CC=C1	REAL300004492911	1	49	0.0	-66.23	391.92	11.45	-54.78
C[N@H+]1CCN(C(=O)C2=CC(C(=O)[O-])=CC([N+](=O)[O-])=C2)CC1CC1=CC=CC=C1	REAL300004492911	1	49	0.0	-61.61	384.85	11.24	-50.37
C[N@@H+]1CCN(C(=O)C2=CC=C(C(=O)[O-])O2)CC1CC1=CC=CC=C1	REAL300004492912	1	44	0.0	-64.98	350.42	9.63	-55.35
C[N@H+]1CCN(C(=O)C2=CC=C(C(=O)[O-])O2)CC1CC1=CC=CC=C1	REAL300004492912	1	44	0.0	-59.60	340.59	9.25	-50.35
C[N@@H+]1CCN(C(=O)CCC2=CC=CC=C2C(=O)[O-])CC1CC1=CC=CC=C1	REAL300004492913	1	53	0.0	-77.20	403.63	12.44	-64.76
C[N@H+]1CCN(C(=O)CCC2=CC=CC=C2C(=O)[O-])CC1CC1=CC=CC=C1	REAL300004492913	1	53	0.0	-72.95	403.64	12.46	-60.49
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C[N@@H+]1CCN(C(=O)C2=CC=CC3=C(C(=O)[O-])C=CC=C23)CC1CC1=CC=CC=C1	REAL300004493026	1	53	0.0	-85.38	406.21	12.96	-72.42
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CC(C)[C@]1(C(=O)N2CC[N@@H+](C)C(CC3=CC=CC=C3)C2)C[C@H]1C(=O)[O-]	REAL300004493027	1	53	0.0	-61.60	382.65	11.29	-50.31
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C[N@@H+]1CCN(C(=O)CC2=CC(C(=O)[O-])=CS2)CC1CC1=CC=CC=C1	REAL300004493029	1	47	0.0	-86.60	373.52	10.77	-75.83
C[N@H+]1CCN(C(=O)CC2=CC(C(=O)[O-])=CS2)CC1CC1=CC=CC=C1	REAL300004493029	1	47	0.0	-86.26	373.56	10.77	-75.49
C[N@@H+]1CCN(C(=O)CC2=CC=C(C(=O)[O-])C(F)=C2)CC1CC1=CC=CC=C1	REAL300004493030	1	50	0.0	-100.30	395.91	11.94	-88.36
C[N@H+]1CCN(C(=O)CC2=CC=C(C(=O)[O-])C(F)=C2)CC1CC1=CC=CC=C1	REAL300004493030	1	50	0.0	-100.32	395.83	11.92	-88.40
C[N@@H+]1CCN(C(=O)[C@H]2[C@@H](C(=O)[O-])C2(C)C)CC1CC1=CC=CC=C1	REAL300004493031	1	50	0.0	-78.69	372.46	10.71	-67.98
C[N@H+]1CCN(C(=O)[C@H]2[C@@H](C(=O)[O-])C2(C)C)CC1CC1=CC=CC=C1	REAL300004493031	1	50	0.0	-69.38	363.15	10.44	-58.94
C[N@@H+]1CCN(C(=O)C2=C3CCCCC3=C(C(=O)[O-])S2)CC1CC1=CC=CC=C1	REAL300004493032	1	54	0.0	-75.35	411.18	12.28	-63.07
C[N@H+]1CCN(C(=O)C2=C3CCCCC3=C(C(=O)[O-])S2)CC1CC1=CC=CC=C1	REAL300004493032	1	54	0.0	-69.27	406.01	12.13	-57.14
C[N@@H+]1CCN(C(=O)C23CCC(C(=O)[O-])(CC2)CC3)CC1CC1=CC=CC=C1	REAL300004493033	1	57	0.0	-79.71	392.31	11.26	-68.45
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CC(C)(CCCO)CNC(=O)C[N@@H+]1CCCC(C(=O)[O-])C1	REAL300004493342	0	49	0.0	-48.98	360.68	4.52	-44.46
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CC[N@@H+]1CCC(N(C)C(=O)C2=CC=C(C(=O)[O-])C=C2)C(C)C1	REAL300004493498	0	46	0.0	-76.89	345.13	9.72	-67.17
CC[N@H+]1CCC(N(C)C(=O)C2=CC=C(C(=O)[O-])C=C2)C(C)C1	REAL300004493498	1	46	0.0	-74.56	327.64	9.27	-65.29
CC[N@@H+]1CCC(N(C)C(=O)C2=CC=CC(OCC(=O)[O-])=C2)C(C)C1	REAL300004493499	0	50	0.0	-82.04	363.73	9.91	-72.13
CC[N@H+]1CCC(N(C)C(=O)C2=CC=CC(OCC(=O)[O-])=C2)C(C)C1	REAL300004493499	1	50	0.0	-68.11	365.81	10.01	-58.10
CC[N@@H+]1CCC(N(C)C(=O)C2=CC=CC(C(=O)[O-])=C2)C(C)C1	REAL300004493500	0	46	0.0	-67.02	335.87	9.64	-57.38
CC[N@H+]1CCC(N(C)C(=O)C2=CC=CC(C(=O)[O-])=C2)C(C)C1	REAL300004493500	1	46	0.0	-85.00	332.58	9.06	-75.94
CC[N@@H+]1CCC(N(C)C(=O)C2=CC=C(C(=O)[O-])S2)C(C)C1	REAL300004493501	0	43	0.0	-68.51	320.03	8.32	-60.19
CC[N@H+]1CCC(N(C)C(=O)C2=CC=C(C(=O)[O-])S2)C(C)C1	REAL300004493501	1	43	0.0	-74.73	336.51	8.76	-65.97
CC[N@@H+]1CCC(N(C)C(=O)C2=CC=CC(C(=O)[O-])=N2)C(C)C1	REAL300004493502	0	45	0.0	-55.84	326.09	8.49	-47.35
CC[N@H+]1CCC(N(C)C(=O)C2=CC=CC(C(=O)[O-])=N2)C(C)C1	REAL300004493502	1	45	0.0	-60.02	329.13	8.69	-51.33
CCOC1=CC(C(=O)N(C)C2CC[N@H+](CC)CC2C)=CC=C1OCC(=O)[O-]	REAL300004493503	0	57	0.0	-82.29	427.63	10.72	-71.57
CCOC1=CC(C(=O)N(C)C2CC[N@@H+](CC)CC2C)=CC=C1OCC(=O)[O-]	REAL300004493503	1	57	0.0	-76.59	417.58	10.14	-66.45
CC[N@@H+]1CCC(N(C)C(=O)CCC2=CC=C(C(=O)[O-])C=C2)C(C)C1	REAL300004493504	0	52	0.0	-77.19	376.52	11.15	-66.04
CC[N@H+]1CCC(N(C)C(=O)CCC2=CC=C(C(=O)[O-])C=C2)C(C)C1	REAL300004493504	1	52	0.0	-78.29	373.49	10.95	-67.34
CC[N@@H+]1CCC(N(C)C(=O)C2=CC=NC(C(=O)[O-])=C2)C(C)C1	REAL300004493505	0	45	0.0	-84.30	330.97	7.98	-76.32
CC[N@H+]1CCC(N(C)C(=O)C2=CC=NC(C(=O)[O-])=C2)C(C)C1	REAL300004493505	1	45	0.0	-87.76	340.62	7.96	-79.80
CC[N@@H+]1CCC(N(C)C(=O)C=CC2=CC=C(C(=O)[O-])C=C2)C(C)C1	REAL300004493506	0	50	0.0	-79.40	380.77	11.28	-68.12
CC[N@H+]1CCC(N(C)C(=O)C=CC2=CC=C(C(=O)[O-])C=C2)C(C)C1	REAL300004493506	1	50	0.0	-79.37	380.79	11.29	-68.08
CC[N@@H+]1CCC(N(C)C(=O)CNS(=O)(=O)C2=CC=C(C(=O)[O-])C=C2)C(C)C1	REAL300004493507	0	54	0.0	-72.84	409.19	6.00	-66.84
CC[N@H+]1CCC(N(C)C(=O)CNS(=O)(=O)C2=CC=C(C(=O)[O-])C=C2)C(C)C1	REAL300004493507	1	54	0.0	-74.34	406.11	5.79	-68.55
CC[N@@H+]1CCC(N(C)C(=O)C2=CC(C(=O)[O-])=CC([N+](=O)[O-])=C2)C(C)C1	REAL300004493508	0	48	0.0	-73.36	363.44	10.41	-62.95
CC[N@H+]1CCC(N(C)C(=O)C2=CC(C(=O)[O-])=CC([N+](=O)[O-])=C2)C(C)C1	REAL300004493508	1	48	0.0	-71.68	365.82	9.85	-61.83
CC[N@@H+]1CCC(N(C)C(=O)C2=CC(C(=O)[O-])=CC([N+](=O)[O-])=C2)C(C)C1	REAL300004493509	0	48	0.0	-73.36	363.44	10.41	-62.95
CC[N@H+]1CCC(N(C)C(=O)C2=CC(C(=O)[O-])=CC([N+](=O)[O-])=C2)C(C)C1	REAL300004493509	1	48	0.0	-71.68	365.82	9.85	-61.83
CC[N@@H+]1CCC(N(C)C(=O)C2=CC=C(N3N=CC(C(=O)[O-])=C3C)C=C2)C(C)C1	REAL300004493510	0	56	0.0	-80.10	420.09	11.28	-68.82
CC[N@H+]1CCC(N(C)C(=O)C2=CC=C(N3N=CC(C(=O)[O-])=C3C)C=C2)C(C)C1	REAL300004493510	1	56	0.0	-80.51	402.48	10.83	-69.68
CC[N@@H+]1CCC(N(C)C(=O)CCC2=CC=CC=C2C(=O)[O-])C(C)C1	REAL300004493511	0	52	0.0	-61.61	367.41	10.88	-50.73
CC[N@H+]1CCC(N(C)C(=O)CCC2=CC=CC=C2C(=O)[O-])C(C)C1	REAL300004493511	1	52	0.0	-64.78	363.53	10.62	-54.16
CC[N@@H+]1CCC(N(C)C(=O)C2=CC(C)=C(OCC(=O)[O-])C(C)=C2)C(C)C1	REAL300004493512	0	56	0.0	-76.94	410.99	11.47	-65.47
CC[N@H+]1CCC(N(C)C(=O)C2=CC(C)=C(OCC(=O)[O-])C(C)=C2)C(C)C1	REAL300004493512	1	56	0.0	-76.41	409.87	11.56	-64.85
CC[N@@H+]1CCC(N(C)C(=O)CC2=CC=CC(C(=O)[O-])=C2)C(C)C1	REAL300004493513	0	49	0.0	-81.87	362.50	10.76	-71.11
CC[N@H+]1CCC(N(C)C(=O)CC2=CC=CC(C(=O)[O-])=C2)C(C)C1	REAL300004493513	1	49	0.0	-87.31	352.06	10.11	-77.20
CC[N@@H+]1CCC(N(C)C(=O)C2CCCC(C(=O)[O-])C2)C(C)C1	REAL300004493514	0	52	0.0	-80.13	357.97	9.96	-70.17
CC[N@H+]1CCC(N(C)C(=O)C2CCCC(C(=O)[O-])C2)C(C)C1	REAL300004493514	1	52	0.0	-83.52	343.94	9.43	-74.09
CC[N@@H+]1CCC(N(C)C(=O)C2=CC=C(C(=O)[O-])N=C2)C(C)C1	REAL300004493515	0	45	0.0	-70.46	327.33	7.14	-63.32
CC[N@H+]1CCC(N(C)C(=O)C2=CC=C(C(=O)[O-])N=C2)C(C)C1	REAL300004493515	1	45	0.0	-74.59	321.76	7.43	-67.16
CC[N@@H+]1CCC(N(C)C(=O)C2=CC=C(C(=O)[O-])C=N2)C(C)C1	REAL300004493516	0	45	0.0	-62.67	325.30	8.50	-54.17
CC[N@H+]1CCC(N(C)C(=O)C2=CC=C(C(=O)[O-])C=N2)C(C)C1	REAL300004493516	1	45	0.0	-68.51	341.72	8.98	-59.53
CC[N@@H+]1CCC(N(C)C(=O)C2=CC=C(C(=O)[O-])C=C2F)C(C)C1	REAL300004493517	0	46	0.0	-75.76	335.44	9.20	-66.56
CC[N@H+]1CCC(N(C)C(=O)C2=CC=C(C(=O)[O-])C=C2F)C(C)C1	REAL300004493517	1	46	0.0	-74.90	336.00	9.24	-65.66
CC[N@@H+]1CCC(N(C)C(=O)C2=CN=C(C(=O)[O-])C=N2)C(C)C1	REAL300004493518	0	44	0.0	-70.53	328.26	7.02	-63.51
CC[N@H+]1CCC(N(C)C(=O)C2=CN=C(C(=O)[O-])C=N2)C(C)C1	REAL300004493518	1	44	0.0	-71.12	337.25	7.13	-63.99
CC[N@@H+]1CCC(N(C)C(=O)[C@H]2CC[C@H](C(=O)[O-])CC2)C(C)C1	REAL300004493519	0	52	0.0	-71.97	355.60	9.73	-62.24
CC[N@H+]1CCC(N(C)C(=O)[C@H]2CC[C@H](C(=O)[O-])CC2)C(C)C1	REAL300004493519	1	52	0.0	-74.11	354.14	9.39	-64.72
CC[N@@H+]1CCC(N(C)C(=O)C2CCC(C(=O)[O-])CC2)C(C)C1	REAL300004493520	0	52	0.0	-74.00	359.30	9.99	-64.01
CC[N@H+]1CCC(N(C)C(=O)C2CCC(C(=O)[O-])CC2)C(C)C1	REAL300004493520	1	52	0.0	-50.00	329.15	8.80	-41.20
CC[N@@H+]1CCC(N(C)C(=O)CC2=CC=C(C(=O)[O-])C=C2)C(C)C1	REAL300004493521	0	49	0.0	-87.32	352.25	10.12	-77.20
CC[N@H+]1CCC(N(C)C(=O)CC2=CC=C(C(=O)[O-])C=C2)C(C)C1	REAL300004493521	1	49	0.0	-73.78	352.17	10.08	-63.70
CC[N@@H+]1CCC(N(C)C(=O)CN2C=C(C(=O)[O-])N=N2)C(C)C1	REAL300004493522	0	45	0.0	-84.17	339.65	6.69	-77.48
CC[N@H+]1CCC(N(C)C(=O)CN2C=C(C(=O)[O-])N=N2)C(C)C1	REAL300004493522	1	45	0.0	-88.00	329.20	6.07	-81.93
CC[N@@H+]1CCC(N(C)C(=O)C2=CC=C(C(=O)[O-])C(C)=N2)C(C)C1	REAL300004493523	0	48	0.0	-63.22	341.57	8.99	-54.23
CC[N@H+]1CCC(N(C)C(=O)C2=CC=C(C(=O)[O-])C(C)=N2)C(C)C1	REAL300004493523	1	48	0.0	-68.36	344.67	9.20	-59.16
CC[N@@H+]1CCC(N(C)C(=O)C2=CC(Br)=CC(C(=O)[O-])=C2)C(C)C1	REAL300004493524	0	46	0.0	-75.34	356.56	10.34	-65.00
CC[N@H+]1CCC(N(C)C(=O)C2=CC(Br)=CC(C(=O)[O-])=C2)C(C)C1	REAL300004493524	1	46	0.0	-67.70	345.97	9.64	-58.06
CC[N@@H+]1CCC(N(C)C(=O)C2=CC=C(C(=O)[O-])C=C2)C(C)C1	REAL300004493525	0	46	0.0	-76.89	345.13	9.72	-67.17
CC[N@H+]1CCC(N(C)C(=O)C2=CC=C(C(=O)[O-])C=C2)C(C)C1	REAL300004493525	1	46	0.0	-74.56	327.64	9.27	-65.29
CC[N@@H+]1CCC(N(C)C(=O)C2=CC=CC(CC(=O)[O-])=C2)C(C)C1	REAL300004493526	0	49	0.0	-77.97	357.43	10.50	-67.47
CC[N@H+]1CCC(N(C)C(=O)C2=CC=CC(CC(=O)[O-])=C2)C(C)C1	REAL300004493526	1	49	0.0	-79.62	348.21	10.03	-69.59
CC[N@@H+]1CCC(N(C)C(=O)C2=C(CC(=O)[O-])OC=C2)C(C)C1	REAL300004493527	0	46	0.0	-85.63	330.96	8.44	-77.19
CC[N@H+]1CCC(N(C)C(=O)C2=C(CC(=O)[O-])OC=C2)C(C)C1	REAL300004493527	1	46	0.0	-80.20	344.24	8.70	-71.50
CC[N@@H+]1CCC(N(C)C(=O)C2=C(CC(=O)[O-])OC=C2C)C(C)C1	REAL300004493528	0	49	0.0	-45.00	354.12	8.99	-36.01
CC[N@H+]1CCC(N(C)C(=O)C2=C(CC(=O)[O-])OC=C2C)C(C)C1	REAL300004493528	1	49	0.0	-60.73	358.04	8.88	-51.85
CC[N@@H+]1CCC(N(C)C(=O)C2=CC(C(=O)[O-])=CC=N2)C(C)C1	REAL300004493529	0	45	0.0	-74.93	332.86	8.90	-66.03
CC[N@H+]1CCC(N(C)C(=O)C2=CC(C(=O)[O-])=CC=N2)C(C)C1	REAL300004493529	1	45	0.0	-76.04	341.82	9.01	-67.03
CC[N@@H+]1CCC(N(C)C(=O)CC2CCC(C(=O)[O-])CC2)C(C)C1	REAL300004493530	0	55	0.0	-71.66	364.06	10.12	-61.54
CC[N@H+]1CCC(N(C)C(=O)CC2CCC(C(=O)[O-])CC2)C(C)C1	REAL300004493530	1	55	0.0	-64.21	362.62	10.06	-54.15
CC[N@@H+]1CCC(N(C)C(=O)C2=CC=NC3=C(C(=O)[O-])C=NN32)C(C)C1	REAL300004493531	0	48	0.0	-77.17	343.33	9.01	-68.16
CC[N@H+]1CCC(N(C)C(=O)C2=CC=NC3=C(C(=O)[O-])C=NN32)C(C)C1	REAL300004493531	1	48	0.0	-93.52	356.30	8.05	-85.47
CC[N@@H+]1CCC(N(C)C(=O)C2=C(CC(=O)[O-])C3=CC=CC=C3N2)C(C)C1	REAL300004493532	0	53	0.0	-87.47	372.73	10.82	-76.65
CC[N@H+]1CCC(N(C)C(=O)C2=C(CC(=O)[O-])C3=CC=CC=C3N2)C(C)C1	REAL300004493532	1	53	0.0	-73.49	381.21	9.63	-63.86
CC[N@@H+]1CCC(N(C)C(=O)CC2CCCC3=CC=C(C(=O)[O-])C=C32)C(C)C1	REAL300004493533	0	59	0.0	-74.36	404.78	12.33	-62.03
CC[N@H+]1CCC(N(C)C(=O)CC2CCCC3=CC=C(C(=O)[O-])C=C32)C(C)C1	REAL300004493533	1	59	0.0	-75.33	426.13	13.06	-62.27
CC[N@@H+]1CCC(N(C)C(=O)C2=C(C)OC(C(=O)[O-])=C2)C(C)C1	REAL300004493534	0	46	0.0	-65.25	331.77	8.51	-56.74
CC[N@H+]1CCC(N(C)C(=O)C2=C(C)OC(C(=O)[O-])=C2)C(C)C1	REAL300004493534	1	46	0.0	-71.84	347.72	8.96	-62.88
CC[N@@H+]1CCC(N(C)C(=O)C2=CC(C)=C(C(=O)[O-])O2)C(C)C1	REAL300004493535	0	46	0.0	-60.07	332.42	8.67	-51.40
CC[N@H+]1CCC(N(C)C(=O)C2=CC(C)=C(C(=O)[O-])O2)C(C)C1	REAL300004493535	1	46	0.0	-67.00	335.70	8.51	-58.49
CC[N@@H+]1CCC(N(C)C(=O)CN2C=C(C(=O)[O-])C=N2)C(C)C1	REAL300004493536	0	46	0.0	-80.80	344.58	8.18	-72.62
CC[N@H+]1CCC(N(C)C(=O)CN2C=C(C(=O)[O-])C=N2)C(C)C1	REAL300004493536	1	46	0.0	-69.25	334.22	7.51	-61.74
CC[N@@H+]1CCC(N(C)C(=O)C2=CC=C(C=CC(=O)[O-])O2)C(C)C1	REAL300004493537	0	47	0.0	-63.18	347.64	9.32	-53.86
CC[N@H+]1CCC(N(C)C(=O)C2=CC=C(C=CC(=O)[O-])O2)C(C)C1	REAL300004493537	1	47	0.0	-66.53	351.18	9.49	-57.04
CC[N@@H+]1CCC(N(C)C(=O)C2=CC=C(OCC(=O)[O-])C=C2)C(C)C1	REAL300004493538	0	50	0.0	-75.90	376.14	10.01	-65.89
CC[N@H+]1CCC(N(C)C(=O)C2=CC=C(OCC(=O)[O-])C=C2)C(C)C1	REAL300004493538	1	50	0.0	-74.38	358.65	9.56	-64.82
CC[N@@H+]1CCC(N(C)C(=O)CCSCC(=O)[O-])C(C)C1	REAL300004493539	0	46	0.0	-70.13	340.29	8.85	-61.28
CC[N@H+]1CCC(N(C)C(=O)CCSCC(=O)[O-])C(C)C1	REAL300004493539	1	46	0.0	-71.79	337.22	8.64	-63.15
CC[N@@H+]1CCC(N(C)C(=O)C2=CC=C(C(=O)[O-])C=N2)C(C)C1	REAL300004493540	0	45	0.0	-62.67	325.30	8.50	-54.17
CC[N@H+]1CCC(N(C)C(=O)C2=CC=C(C(=O)[O-])C=N2)C(C)C1	REAL300004493540	1	45	0.0	-68.51	341.72	8.98	-59.53
CC[N@@H+]1CCC(N(C)C(=O)C2=CC(C(=O)[O-])=NN2C)C(C)C1	REAL300004493541	0	46	0.0	-75.92	334.61	7.46	-68.46
CC[N@H+]1CCC(N(C)C(=O)C2=CC(C(=O)[O-])=NN2C)C(C)C1	REAL300004493541	1	46	0.0	-76.77	344.90	7.45	-69.32
CC[N@@H+]1CCC(N(C)C(=O)[C@H]2C[C@@H](C)[C@H](C(=O)[O-])O2)C(C)C1	REAL300004493542	0	50	0.0	-80.81	356.52	9.37	-71.44
CC[N@H+]1CCC(N(C)C(=O)[C@H]2C[C@@H](C)[C@H](C(=O)[O-])O2)C(C)C1	REAL300004493542	1	50	0.0	-82.89	349.03	8.94	-73.95
CC[N@@H+]1CCC(N(C)C(=O)C2=CC=C(CC(=O)[O-])C=C2)C(C)C1	REAL300004493543	0	49	0.0	-72.34	367.29	10.49	-61.85
CC[N@H+]1CCC(N(C)C(=O)C2=CC=C(CC(=O)[O-])C=C2)C(C)C1	REAL300004493543	1	49	0.0	-70.74	349.80	10.05	-60.69
CC[N@@H+]1CCC(N(C)C(=O)C2=CC=C(C=CC(=O)[O-])C=C2)C(C)C1	REAL300004493544	0	50	0.0	-77.77	377.23	11.02	-66.75
CC[N@H+]1CCC(N(C)C(=O)C2=CC=C(C=CC(=O)[O-])C=C2)C(C)C1	REAL300004493544	1	50	0.0	-77.88	366.88	11.03	-66.85
CC[N@@H+]1CCC(N(C)C(=O)C=CC2=CC(C(=O)[O-])=CO2)C(C)C1	REAL300004493545	0	47	0.0	-76.41	365.28	9.54	-66.87
CC[N@H+]1CCC(N(C)C(=O)C=CC2=CC(C(=O)[O-])=CO2)C(C)C1	REAL300004493545	1	47	0.0	-76.44	365.28	9.53	-66.91
CC[N@@H+]1CCC(N(C)C(=O)COCC2=C(C(=O)[O-])N=CO2)C(C)C1	REAL300004493546	0	49	0.0	-85.25	363.23	5.34	-79.91
CC[N@H+]1CCC(N(C)C(=O)COCC2=C(C(=O)[O-])N=CO2)C(C)C1	REAL300004493546	1	49	0.0	-86.91	360.16	5.05	-81.86
CC[N@@H+]1CCC(N(C)C(=O)C=CC2=CC=C(C(=O)[O-])O2)C(C)C1	REAL300004493547	0	47	0.0	-73.03	366.85	9.90	-63.13
CC[N@H+]1CCC(N(C)C(=O)C=CC2=CC=C(C(=O)[O-])O2)C(C)C1	REAL300004493547	1	47	0.0	-63.68	347.60	9.21	-54.47
CC[N@@H+]1CCC(N(C)C(=O)C2=CC=C(C)C(C(=O)[O-])=C2)C(C)C1	REAL300004493548	0	49	0.0	-83.39	353.90	10.34	-73.05
CC[N@H+]1CCC(N(C)C(=O)C2=CC=C(C)C(C(=O)[O-])=C2)C(C)C1	REAL300004493548	1	49	0.0	-88.25	347.23	9.85	-78.40
CC[N@@H+]1CCC(N(C)C(=O)C2=CN=CC(C(=O)[O-])=C2)C(C)C1	REAL300004493549	0	45	0.0	-76.77	326.61	7.14	-69.63
CC[N@H+]1CCC(N(C)C(=O)C2=CN=CC(C(=O)[O-])=C2)C(C)C1	REAL300004493549	1	45	0.0	-85.13	323.88	7.41	-77.72
CC[N@@H+]1CCC(N(C)C(=O)C2=CC(C(=O)[O-])=CN=C2C)C(C)C1	REAL300004493550	0	48	0.0	-66.92	346.48	7.97	-58.95
CC[N@H+]1CCC(N(C)C(=O)C2=CC(C(=O)[O-])=CN=C2C)C(C)C1	REAL300004493550	1	48	0.0	-67.04	359.46	8.61	-58.43
CC[N@@H+]1CCC(N(C)C(=O)CN2C=CC(C(=O)[O-])=N2)C(C)C1	REAL300004493551	0	46	0.0	-89.72	343.91	8.20	-81.52
CC[N@H+]1CCC(N(C)C(=O)CN2C=CC(C(=O)[O-])=N2)C(C)C1	REAL300004493551	1	46	0.0	-93.14	332.79	7.55	-85.59
CC[N@@H+]1CCC(N(C)C(=O)CCCN2C=CC(C(=O)[O-])=N2)C(C)C1	REAL300004493552	0	52	0.0	-90.85	380.15	9.20	-81.65
CC[N@H+]1CCC(N(C)C(=O)CCCN2C=CC(C(=O)[O-])=N2)C(C)C1	REAL300004493552	1	52	0.0	-82.10	377.18	8.94	-73.16
CC[N@@H+]1CCC(N(C)C(=O)[C@H]2CC[C@@H](CCC(=O)[O-])O2)C(C)C1	REAL300004493553	0	53	0.0	-82.56	371.12	9.40	-73.16
CC[N@H+]1CCC(N(C)C(=O)[C@H]2CC[C@@H](CCC(=O)[O-])O2)C(C)C1	REAL300004493553	1	53	0.0	-80.27	378.05	9.78	-70.49
CC[N@@H+]1CCC(N(C)C(=O)CC[C@@H]2C[C@H](C(=O)[O-])CO2)C(C)C1	REAL300004493554	0	53	0.0	-70.34	372.62	8.46	-61.88
CC[N@H+]1CCC(N(C)C(=O)CC[C@@H]2C[C@H](C(=O)[O-])CO2)C(C)C1	REAL300004493554	1	53	0.0	-73.45	380.69	8.87	-64.58
CC[N@@H+]1CCC(N(C)C(=O)C2=C(C)C=C(C(=O)[O-])O2)C(C)C1	REAL300004493555	0	46	0.0	-64.21	336.07	8.96	-55.25
CC[N@H+]1CCC(N(C)C(=O)C2=C(C)C=C(C(=O)[O-])O2)C(C)C1	REAL300004493555	1	46	0.0	-67.94	348.63	9.22	-58.72
CC[N@@H+]1CCC(N(C)C(=O)[C@@H]2C3C=CC(CC3)[C@@H]2C(=O)[O-])C(C)C1	REAL300004493556	0	54	0.0	-56.90	364.53	11.23	-45.67
CC[N@H+]1CCC(N(C)C(=O)[C@@H]2C3C=CC(CC3)[C@@H]2C(=O)[O-])C(C)C1	REAL300004493556	1	54	0.0	-54.64	355.15	11.27	-43.37
CC[N@@H+]1CCC(N(C)C(=O)[C@H]2CCCC[C@H]2C(=O)[O-])C(C)C1	REAL300004493557	0	52	0.0	-87.08	357.80	10.17	-76.91
CC[N@H+]1CCC(N(C)C(=O)[C@H]2CCCC[C@H]2C(=O)[O-])C(C)C1	REAL300004493557	1	52	0.0	-80.83	335.87	9.93	-70.90
CC[N@@H+]1CCC(N(C)C(=O)C2=C(CC(=O)[O-])C3=CC=CC=C3N2)C(C)C1	REAL300004493559	0	53	0.0	-87.47	372.73	10.82	-76.65
CC[N@H+]1CCC(N(C)C(=O)C2=C(CC(=O)[O-])C3=CC=CC=C3N2)C(C)C1	REAL300004493559	1	53	0.0	-73.49	381.21	9.63	-63.86
CC[N@@H+]1CCC(N(C)C(=O)CN2C=C(C(=O)[O-])C3=CC=CC=C32)C(C)C1	REAL300004493560	0	53	0.0	-93.81	405.09	12.19	-81.62
CC[N@H+]1CCC(N(C)C(=O)CN2C=C(C(=O)[O-])C3=CC=CC=C32)C(C)C1	REAL300004493560	1	53	0.0	-93.49	405.11	12.19	-81.30
CC[N@@H+]1CCC(N(C)C(=O)C2CC3(CC3C(=O)[O-])C2)C(C)C1	REAL300004493561	0	50	0.0	-76.96	366.71	10.35	-66.61
CC[N@H+]1CCC(N(C)C(=O)C2CC3(CC3C(=O)[O-])C2)C(C)C1	REAL300004493561	1	50	0.0	-73.36	346.66	9.71	-63.65
CC[N@@H+]1CCC(N(C)C(=O)[C@H]2C[C@]2(C(=O)[O-])C(C)C)C(C)C1	REAL300004493562	0	52	0.0	-80.94	363.21	10.60	-70.34
CC[N@H+]1CCC(N(C)C(=O)[C@H]2C[C@]2(C(=O)[O-])C(C)C)C(C)C1	REAL300004493562	1	52	0.0	-84.53	354.24	10.28	-74.25
CC[N@@H+]1CCC(N(C)C(=O)C2=CC(C(=O)[O-])=CC=C2C)C(C)C1	REAL300004493563	0	49	0.0	-69.25	350.37	9.77	-59.48
CC[N@H+]1CCC(N(C)C(=O)C2=CC(C(=O)[O-])=CC=C2C)C(C)C1	REAL300004493563	1	49	0.0	-70.94	364.98	10.34	-60.60
CC[N@@H+]1CCC(N(C)C(=O)C2=CN=CC(C(=O)[O-])=C2C)C(C)C1	REAL300004493564	0	48	0.0	-74.27	338.83	8.03	-66.24
CC[N@H+]1CCC(N(C)C(=O)C2=CN=CC(C(=O)[O-])=C2C)C(C)C1	REAL300004493564	1	48	0.0	-73.10	344.82	8.32	-64.78
CC[N@@H+]1CCC(N(C)C(=O)C2=CC=C(C(=O)[O-])C=C2C)C(C)C1	REAL300004493565	0	49	0.0	-75.43	355.82	10.27	-65.16
CC[N@H+]1CCC(N(C)C(=O)C2=CC=C(C(=O)[O-])C=C2C)C(C)C1	REAL300004493565	1	49	0.0	-75.44	355.31	10.34	-65.10
CC[N@@H+]1CCC(N(C)C(=O)C2=CC=C(C(=O)[O-])C=C2Cl)C(C)C1	REAL300004493566	0	46	0.0	-71.94	342.65	9.53	-62.41
CC[N@H+]1CCC(N(C)C(=O)C2=CC=C(C(=O)[O-])C=C2Cl)C(C)C1	REAL300004493566	1	46	0.0	-73.60	344.36	9.66	-63.94
CC[N@@H+]1CCC(N(C)C(=O)C2CC3(CC(C(=O)[O-])C3)C2)C(C)C1	REAL300004493567	0	53	0.0	-77.28	367.77	10.27	-67.01
CC[N@H+]1CCC(N(C)C(=O)C2CC3(CC(C(=O)[O-])C3)C2)C(C)C1	REAL300004493567	1	53	0.0	-77.33	366.73	10.24	-67.09
CC[N@@H+]1CCC(N(C)C(=O)C2=CC(OC)=CC(C(=O)[O-])=N2)C(C)C1	REAL300004493568	0	49	0.0	-64.15	362.42	8.31	-55.84
CC[N@H+]1CCC(N(C)C(=O)C2=CC(OC)=CC(C(=O)[O-])=N2)C(C)C1	REAL300004493568	1	49	0.0	-63.80	358.84	7.68	-56.12
CC[N@@H+]1CCC(N(C)C(=O)C2=CC=C(C(=O)[O-])N2C)C(C)C1	REAL300004493569	0	47	0.0	-76.97	334.88	9.00	-67.97
CC[N@H+]1CCC(N(C)C(=O)C2=CC=C(C(=O)[O-])N2C)C(C)C1	REAL300004493569	1	47	0.0	-78.21	344.78	8.97	-69.24
CC[N@@H+]1CCC(N(C)C(=O)C2=CC=C(CCC(=O)[O-])C=C2)C(C)C1	REAL300004493570	0	52	0.0	-75.52	388.69	11.30	-64.22
CC[N@H+]1CCC(N(C)C(=O)C2=CC=C(CCC(=O)[O-])C=C2)C(C)C1	REAL300004493570	1	52	0.0	-73.55	371.20	10.85	-62.70
CC[N@@H+]1CCC(N(C)C(=O)C2CC3(C2)C(C(=O)[O-])C3(F)F)C(C)C1	REAL300004493571	0	50	0.0	-70.41	365.28	10.16	-60.25
CC[N@H+]1CCC(N(C)C(=O)C2CC3(C2)C(C(=O)[O-])C3(F)F)C(C)C1	REAL300004493571	1	50	0.0	-78.00	360.46	10.87	-67.13
CC[N@@H+]1CCC(N(C)C(=O)C2=CSC(C(=O)[O-])=N2)C(C)C1	REAL300004493572	0	42	0.0	-54.87	317.67	7.36	-47.51
CC[N@H+]1CCC(N(C)C(=O)C2=CSC(C(=O)[O-])=N2)C(C)C1	REAL300004493572	1	42	0.0	-63.57	320.92	7.19	-56.38
CC[N@@H+]1CCC(N(C)C(=O)C2=C(C)SC(C(=O)[O-])=C2)C(C)C1	REAL300004493573	0	46	0.0	-61.98	335.61	9.13	-52.85
CC[N@H+]1CCC(N(C)C(=O)C2=C(C)SC(C(=O)[O-])=C2)C(C)C1	REAL300004493573	1	46	0.0	-69.09	354.58	9.58	-59.51
CC[N@@H+]1CCC(N(C)C(=O)C2=CC3=C(SC(C(=O)[O-])=C3)S2)C(C)C1	REAL300004493574	0	46	0.0	-79.31	355.53	9.74	-69.57
CC[N@H+]1CCC(N(C)C(=O)C2=CC3=C(SC(C(=O)[O-])=C3)S2)C(C)C1	REAL300004493574	1	46	0.0	-81.94	372.09	10.19	-71.75
CC[N@@H+]1CCC(N(C)C(=O)C2=CC(OC)=CC(C(=O)[O-])=C2Cl)C(C)C1	REAL300004493575	0	50	0.0	-77.13	368.93	8.97	-68.16
CC[N@H+]1CCC(N(C)C(=O)C2=CC(OC)=CC(C(=O)[O-])=C2Cl)C(C)C1	REAL300004493575	1	50	0.0	-80.07	367.23	8.77	-71.30
CC[N@@H+]1CCC(N(C)C(=O)C2=CC3=C(C(=O)[O-])C=CC=C3S2)C(C)C1	REAL300004493576	0	49	0.0	-87.65	360.87	10.45	-77.20
CC[N@H+]1CCC(N(C)C(=O)C2=CC3=C(C(=O)[O-])C=CC=C3S2)C(C)C1	REAL300004493576	1	49	0.0	-90.02	377.36	10.87	-79.15
CC[N@@H+]1CCC(N(C)C(=O)CCC2=CC=CN=C2C(=O)[O-])C(C)C1	REAL300004493577	0	51	0.0	-79.41	364.22	9.13	-70.28
CC[N@H+]1CCC(N(C)C(=O)CCC2=CC=CN=C2C(=O)[O-])C(C)C1	REAL300004493577	1	51	0.0	-70.64	360.23	8.87	-61.77
CC[N@@H+]1CCC(N(C)C(=O)/C=C/C2=CC=C(C(=O)[O-])C=C2)C(C)C1	REAL300004493578	0	50	0.0	-78.05	368.62	10.73	-67.32
CC[N@H+]1CCC(N(C)C(=O)/C=C/C2=CC=C(C(=O)[O-])C=C2)C(C)C1	REAL300004493578	1	50	0.0	-79.37	380.77	11.28	-68.09
CC[N@@H+]1CCC(N(C)C(=O)C2=CC3=C(N2)C(C(=O)[O-])=CS3)C(C)C1	REAL300004493579	0	47	0.0	-61.55	351.24	8.90	-52.65
CC[N@H+]1CCC(N(C)C(=O)C2=CC3=C(N2)C(C(=O)[O-])=CS3)C(C)C1	REAL300004493579	1	47	0.0	-69.68	367.96	9.37	-60.31
CC[N@@H+]1CCC(N(C)C(=O)C2=CC3=C(C=C(C(=O)[O-])S3)N2)C(C)C1	REAL300004493580	0	47	0.0	-78.84	367.94	9.51	-69.33
CC[N@H+]1CCC(N(C)C(=O)C2=CC3=C(C=C(C(=O)[O-])S3)N2)C(C)C1	REAL300004493580	1	47	0.0	-79.63	354.59	9.23	-70.40
CC[N@@H+]1CCC(N(C)C(=O)C2=CC3=C(N2)C(C(=O)[O-])=CO3)C(C)C1	REAL300004493581	0	47	0.0	-64.62	335.53	8.21	-56.41
CC[N@H+]1CCC(N(C)C(=O)C2=CC3=C(N2)C(C(=O)[O-])=CO3)C(C)C1	REAL300004493581	1	47	0.0	-71.00	359.13	8.52	-62.48
CC[N@@H+]1CCC(N(C)C(=O)C2=CC=CC(C(=O)[O-])=C2C)C(C)C1	REAL300004493582	0	49	0.0	-81.17	342.24	9.79	-71.38
CC[N@H+]1CCC(N(C)C(=O)C2=CC=CC(C(=O)[O-])=C2C)C(C)C1	REAL300004493582	1	49	0.0	-79.28	350.74	10.25	-69.03
CC[N@@H+]1CCC(N(C)C(=O)C=CC2=CC=C(C(=O)[O-])N=C2)C(C)C1	REAL300004493583	0	49	0.0	-80.64	376.54	9.51	-71.13
CC[N@H+]1CCC(N(C)C(=O)C=CC2=CC=C(C(=O)[O-])N=C2)C(C)C1	REAL300004493583	1	49	0.0	-71.48	357.30	8.81	-62.67
CC[N@@H+]1CCC(N(C)C(=O)C2=CC(C(=O)[O-])=CS2)C(C)C1	REAL300004493584	0	43	0.0	-84.23	325.37	8.66	-75.57
CC[N@H+]1CCC(N(C)C(=O)C2=CC(C(=O)[O-])=CS2)C(C)C1	REAL300004493584	1	43	0.0	-86.70	335.42	8.63	-78.07
CC[N@@H+]1CCC(N(C)C(=O)[C@@H]2[C@H]3CC[C@H](O3)[C@@H]2C(=O)[O-])C(C)C1	REAL300004493585	0	51	0.0	-32.87	332.62	7.57	-25.30
CC[N@H+]1CCC(N(C)C(=O)[C@@H]2[C@H]3CC[C@H](O3)[C@@H]2C(=O)[O-])C(C)C1	REAL300004493585	1	51	0.0	-61.08	344.64	7.68	-53.40
CC[N@@H+]1CCC(N(C)C(=O)C2=CC=CC3=C(C(=O)[O-])C=CC=C23)C(C)C1	REAL300004493586	0	52	0.0	-80.28	368.10	11.37	-68.91
CC[N@H+]1CCC(N(C)C(=O)C2=CC=CC3=C(C(=O)[O-])C=CC=C23)C(C)C1	REAL300004493586	1	52	0.0	-80.65	385.42	11.81	-68.84
CC[N@@H+]1CCC(N(C)C(=O)[C@@]2(C(C)C)C[C@H]2C(=O)[O-])C(C)C1	REAL300004493587	0	52	0.0	-67.60	368.79	9.70	-57.90
CC[N@H+]1CCC(N(C)C(=O)[C@@]2(C(C)C)C[C@H]2C(=O)[O-])C(C)C1	REAL300004493587	1	52	0.0	-70.21	345.92	8.96	-61.25
CC[N@@H+]1CCC(N(C)C(=O)CC2=CC=C(C(=O)[O-])C=C2C)C(C)C1	REAL300004493588	0	52	0.0	-86.48	388.46	11.24	-75.24
CC[N@H+]1CCC(N(C)C(=O)CC2=CC=C(C(=O)[O-])C=C2C)C(C)C1	REAL300004493588	1	52	0.0	-88.52	368.77	10.59	-77.93
CC[N@@H+]1CCC(N(C)C(=O)CC2=CC(C(=O)[O-])=CS2)C(C)C1	REAL300004493589	0	46	0.0	-82.43	363.29	9.92	-72.51
CC[N@H+]1CCC(N(C)C(=O)CC2=CC(C(=O)[O-])=CS2)C(C)C1	REAL300004493589	1	46	0.0	-65.19	343.71	9.22	-55.97
CC[N@@H+]1CCC(N(C)C(=O)CC2=CC=C(C(=O)[O-])C(F)=C2)C(C)C1	REAL300004493590	0	49	0.0	-85.10	367.08	10.75	-74.35
CC[N@H+]1CCC(N(C)C(=O)CC2=CC=C(C(=O)[O-])C(F)=C2)C(C)C1	REAL300004493590	1	49	0.0	-90.45	356.60	10.14	-80.31
CC[N@@H+]1CCC(N(C)C(=O)C2=C3CCCCC3=C(C(=O)[O-])S2)C(C)C1	REAL300004493591	0	53	0.0	-68.53	374.93	10.71	-57.82
CC[N@H+]1CCC(N(C)C(=O)C2=C3CCCCC3=C(C(=O)[O-])S2)C(C)C1	REAL300004493591	1	53	0.0	-69.16	374.41	10.70	-58.46
COC1(CO)CCN(C(=O)C[N@@H+]2CCCC(C(=O)[O-])C2)CC1	REAL300004493680	0	48	0.0	-48.32	349.42	4.12	-44.20
COC1(CO)CCN(C(=O)C[N@H+]2CCCC(C(=O)[O-])C2)CC1	REAL300004493680	1	48	0.0	-45.54	341.90	3.74	-41.80
O=C([O-])C1=CC=C(C(=O)N2CCC[C@H](C[NH+]3CCOCC3)C2)C=C1	REAL300004493713	0	48	0.0	-74.81	361.78	8.40	-66.41
O=C([O-])COC1=CC=CC(C(=O)N2CCC[C@H](C[NH+]3CCOCC3)C2)=C1	REAL300004493714	0	52	0.0	-71.06	392.86	8.68	-62.38
O=C([O-])C1=CC=CC(C(=O)N2CCC[C@H](C[NH+]3CCOCC3)C2)=C1	REAL300004493715	0	48	0.0	-79.47	360.45	8.34	-71.13
O=C([O-])C1=CC=C(C(=O)N2CCC[C@H](C[NH+]3CCOCC3)C2)S1	REAL300004493716	1	45	0.0	-72.99	351.73	7.42	-65.57
O=C([O-])C1=CC=CC(C(=O)N2CCC[C@H](C[NH+]3CCOCC3)C2)=N1	REAL300004493717	1	47	0.0	-68.70	357.09	7.41	-61.29
CC(SC1=CC=CC=C1C(=O)N1CCC[C@H](C[NH+]2CCOCC2)C1)C(=O)[O-]	REAL300004493718	0	55	0.0	-73.02	417.86	10.17	-62.85
O=C([O-])C1=CC=C(CCC(=O)N2CCC[C@H](C[NH+]3CCOCC3)C2)C=C1	REAL300004493719	0	54	0.0	-78.25	407.39	10.22	-68.03
O=C([O-])C1=CC(C(=O)N2CCC[C@H](C[NH+]3CCOCC3)C2)=CC=N1	REAL300004493720	0	47	0.0	-82.30	356.39	6.58	-75.72
O=C([O-])C1=CC=C(C=CC(=O)N2CCC[C@H](C[NH+]3CCOCC3)C2)C=C1	REAL300004493721	0	52	0.0	-77.65	394.71	9.91	-67.74
O=C([O-])C1=CC(C(=O)N2CCC[C@H](C[NH+]3CCOCC3)C2)=CC([N+](=O)[O-])=C1	REAL300004493722	1	50	0.0	-66.31	388.63	9.03	-57.28
O=C([O-])C1=CC(C(=O)N2CCC[C@H](C[NH+]3CCOCC3)C2)=CC([N+](=O)[O-])=C1	REAL300004493723	1	50	0.0	-66.31	388.63	9.03	-57.28
O=C([O-])C1=NN(C2=CC=CC=C2)C(C(=O)N2CCC[C@H](C[NH+]3CCOCC3)C2)=C1	REAL300004493724	0	55	0.0	-79.96	415.81	9.49	-70.47
O=C([O-])C1=CC=C(C(=O)N2CCC[C@H](C[NH+]3CCOCC3)C2)O1	REAL300004493725	1	45	0.0	-47.76	340.38	6.90	-40.86
O=C([O-])C1=CC=CC=C1CCC(=O)N1CCC[C@H](C[NH+]2CCOCC2)C1	REAL300004493726	0	54	0.0	-71.80	398.75	9.96	-61.84
CC1=CC(C(=O)N2CCC[C@H](C[NH+]3CCOCC3)C2)=CC(C)=C1OCC(=O)[O-]	REAL300004493727	0	58	0.0	-76.34	433.24	10.10	-66.24
O=C([O-])C1=CC=CC(CC(=O)N2CCC[C@H](C[NH+]3CCOCC3)C2)=C1	REAL300004493728	0	51	0.0	-77.73	385.98	9.40	-68.33
O=C([O-])C1CCCC(C(=O)N2CCC[C@H](C[NH+]3CCOCC3)C2)C1	REAL300004493729	0	54	0.0	-66.99	377.29	8.55	-58.44
O=C([O-])C1=CC=C(C(=O)N2CCC[C@H](C[NH+]3CCOCC3)C2)C=N1	REAL300004493730	1	47	0.0	-76.70	357.48	6.52	-70.18
O=C([O-])C1=CC=C(C(=O)N2CCC[C@H](C[NH+]3CCOCC3)C2)N=C1	REAL300004493731	1	47	0.0	-59.87	356.33	7.39	-52.48
CC(C)(CC(=O)[O-])CC(=O)N1CCC[C@H](C[NH+]2CCOCC2)C1	REAL300004493732	0	53	0.0	-75.01	370.16	8.18	-66.83
O=C([O-])C1=CC=C(C(=O)N2CCC[C@H](C[NH+]3CCOCC3)C2)C(F)=C1	REAL300004493733	1	48	0.0	-72.79	367.90	8.46	-64.33
O=C([O-])C1=CN=C(C(=O)N2CCC[C@H](C[NH+]3CCOCC3)C2)C=N1	REAL300004493734	1	46	0.0	-69.78	351.34	5.59	-64.19
O=C([O-])[C@H]1CC[C@H](C(=O)N2CCC[C@H](C[NH+]3CCOCC3)C2)CC1	REAL300004493735	0	54	0.0	-75.74	385.79	8.81	-66.93
O=C([O-])C1CCC(C(=O)N2CCC[C@H](C[NH+]3CCOCC3)C2)CC1	REAL300004493736	0	54	0.0	-93.82	375.88	8.49	-85.33
O=C([O-])C1=CC=C(CC(=O)N2CCC[C@H](C[NH+]3CCOCC3)C2)C=C1	REAL300004493737	0	51	0.0	-80.99	385.99	9.41	-71.58
O=C([O-])C1=CN(CC(=O)N2CCC[C@H](C[NH+]3CCOCC3)C2)N=N1	REAL300004493738	0	47	0.0	-82.07	363.14	5.35	-76.72
CC1=NC(C(=O)N2CCC[C@H](C[NH+]3CCOCC3)C2)=CC=C1C(=O)[O-]	REAL300004493739	1	50	0.0	-67.49	372.64	7.92	-59.57
O=C([O-])C1=CC=C(C(=O)N2CCC[C@H](C[NH+]3CCOCC3)C2)C=C1	REAL300004493740	0	48	0.0	-74.81	361.78	8.40	-66.41
O=C([O-])[C@@H]1CC[C@H](C(=O)N2CCC[C@H](C[NH+]3CCOCC3)C2)C1	REAL300004493741	0	51	0.0	-81.96	364.87	8.11	-73.85
O=C([O-])CC1=CC=CC(C(=O)N2CCC[C@H](C[NH+]3CCOCC3)C2)=C1	REAL300004493742	0	51	0.0	-74.97	383.94	9.17	-65.80
O=C([O-])CC1=C(C(=O)N2CCC[C@H](C[NH+]3CCOCC3)C2)C=CO1	REAL300004493743	1	48	0.0	-69.02	362.58	7.42	-61.60
CC1=COC(CC(=O)[O-])=C1C(=O)N1CCC[C@H](C[NH+]2CCOCC2)C1	REAL300004493744	1	51	0.0	-74.79	391.15	8.23	-66.56
O=C([O-])C1=CC=NC(C(=O)N2CCC[C@H](C[NH+]3CCOCC3)C2)=C1	REAL300004493745	1	47	0.0	-77.21	356.40	7.45	-69.76
O=C([O-])C12CC(C(=O)N3CCC[C@H](C[NH+]4CCOCC4)C3)(C1)C2	REAL300004493746	0	49	0.0	-72.86	359.67	8.07	-64.79
O=C([O-])C1(C(=O)N2CCC[C@H](C[NH+]3CCOCC3)C2)CCC1	REAL300004493747	0	48	0.0	-62.08	342.39	7.30	-54.78
O=C([O-])C1CCC(CC(=O)N2CCC[C@H](C[NH+]3CCOCC3)C2)CC1	REAL300004493748	0	57	0.0	-73.04	398.69	9.50	-63.54
O=C([O-])C12CCC(C(=O)N3CCC[C@H](C[NH+]4CCOCC4)C3)(CC1)C2	REAL300004493749	0	55	0.0	-84.14	387.48	8.83	-75.31
O=C([O-])C12CCC(C(=O)N3CCC[C@H](C[NH+]4CCOCC4)C3)(CC1)CC2	REAL300004493750	0	58	0.0	-79.07	394.88	8.97	-70.10
CC(C)(CC(=O)[O-])CC(=O)N1CCC[C@H](C[NH+]2CCOCC2)C1	REAL300004493751	0	53	0.0	-75.01	370.16	8.18	-66.83
CC(CC(=O)[O-])CC(=O)N1CCC[C@H](C[NH+]2CCOCC2)C1	REAL300004493752	0	50	0.0	-72.33	360.73	7.81	-64.52
O=C([O-])C1=C2N=CC=C(C(=O)N3CCC[C@H](C[NH+]4CCOCC4)C3)N2N=C1	REAL300004493753	1	50	0.0	-90.43	389.59	7.39	-83.04
O=C([O-])CC1=C(C(=O)N2CCC[C@H](C[NH+]3CCOCC3)C2)NC2=CC=CC=C21	REAL300004493754	0	55	0.0	-74.30	414.79	8.95	-65.35
O=C([O-])C1=CC(C(=O)N2CCC[C@H](C[NH+]3CCOCC3)C2)=NO1	REAL300004493755	1	44	0.0	-66.09	339.35	6.55	-59.54
O=C([O-])C1(C(=O)N2CCC[C@H](C[NH+]3CCOCC3)C2)CCCC1	REAL300004493756	0	51	0.0	-64.75	356.13	7.76	-56.99
CC1=C(C(=O)N2CCC[C@H](C[NH+]3CCOCC3)C2)C=C(C(=O)[O-])O1	REAL300004493757	1	48	0.0	-72.43	363.12	7.58	-64.85
CC1=C(C(=O)[O-])OC(C(=O)N2CCC[C@H](C[NH+]3CCOCC3)C2)=C1	REAL300004493758	1	48	0.0	-47.09	358.28	7.47	-39.62
O=C([O-])C1=CN(CC(=O)N2CCC[C@H](C[NH+]3CCOCC3)C2)N=C1	REAL300004493759	0	48	0.0	-78.59	368.02	6.83	-71.76
O=C([O-])C=CC1=CC=C(C(=O)N2CCC[C@H](C[NH+]3CCOCC3)C2)O1	REAL300004493760	1	49	0.0	-70.84	378.02	8.32	-62.52
O=C([O-])C1(C(=O)N2CCC[C@H](C[NH+]3CCOCC3)C2)CC2(CCC2)C1	REAL300004493761	0	55	0.0	-65.83	386.27	8.96	-56.87
O=C([O-])COC1=CC=C(C(=O)N2CCC[C@H](C[NH+]3CCOCC3)C2)C=C1	REAL300004493762	0	52	0.0	-73.84	392.80	8.68	-65.16
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CC1C[N@@H+](CC2=CC=CC=C2)CC1NC(=O)C1CCCC(C(=O)[O-])C1	REAL300004495411	1	53	0.0	-84.47	394.15	10.25	-74.22
CC1C[N@H+](CC2=CC=CC=C2)CC1NC(=O)C1=CC=C(C(=O)[O-])N=C1	REAL300004495412	0	46	0.0	-77.10	368.53	8.78	-68.32
CC1C[N@@H+](CC2=CC=CC=C2)CC1NC(=O)C1=CC=C(C(=O)[O-])N=C1	REAL300004495412	1	46	0.0	-78.53	372.75	8.44	-70.09
CC1C[N@H+](CC2=CC=CC=C2)CC1NC(=O)C1=CC=C(C(=O)[O-])C=N1	REAL300004495413	0	46	0.0	-67.56	370.19	8.79	-58.77
CC1C[N@@H+](CC2=CC=CC=C2)CC1NC(=O)C1=CC=C(C(=O)[O-])C=N1	REAL300004495413	1	46	0.0	-67.38	374.84	8.54	-58.84
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CC1C[N@H+](CC2=CC=CC=C2)CC1NC(=O)C1=CC=C(C(=O)[O-])C=C1F	REAL300004495415	0	47	0.0	-77.47	377.05	10.70	-66.77
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CC1C[N@@H+](CC2=CC=CC=C2)CC1NC(=O)C1CCC(C(=O)[O-])CC1	REAL300004495418	1	53	0.0	-79.98	390.84	10.66	-69.32
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CC1C[N@H+](CC2=CC=CC=C2)CC1NC(=O)CN1C=C(C(=O)[O-])N=N1	REAL300004495420	0	46	0.0	-88.62	374.89	7.28	-81.34
CC1C[N@@H+](CC2=CC=CC=C2)CC1NC(=O)CN1C=C(C(=O)[O-])N=N1	REAL300004495420	1	46	0.0	-88.94	377.69	6.89	-82.05
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CC1C[N@@H+](CC2=CC=CC=C2)CC1NC(=O)CC(C)(C)CC(=O)[O-]	REAL300004495434	1	52	0.0	-76.16	382.14	10.00	-66.16
CC1C[N@H+](CC2=CC=CC=C2)CC1NC(=O)CCCC(=O)[O-]	REAL300004495435	0	46	0.0	-77.51	362.48	8.70	-68.81
CC1C[N@@H+](CC2=CC=CC=C2)CC1NC(=O)CCCC(=O)[O-]	REAL300004495435	1	46	0.0	-78.76	359.79	9.17	-69.59
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CC1C[N@H+](CC2=CC=CC=C2)CC1NC(=O)C1=NOC(C(=O)[O-])=C1	REAL300004495439	0	43	0.0	-66.63	357.61	7.80	-58.83
CC1C[N@@H+](CC2=CC=CC=C2)CC1NC(=O)C1=NOC(C(=O)[O-])=C1	REAL300004495439	1	43	0.0	-66.30	353.94	8.11	-58.19
CC1C[N@H+](CC2=CC=CC=C2)CC1NC(=O)C1(C(=O)[O-])CCCC1	REAL300004495440	0	50	0.0	-56.12	376.75	10.23	-45.89
CC1C[N@@H+](CC2=CC=CC=C2)CC1NC(=O)C1(C(=O)[O-])CCCC1	REAL300004495440	1	50	0.0	-62.06	381.65	9.93	-52.13
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CC1C[N@H+](CC2=CC=CC=C2)CC1NC(=O)CN1C=CC(C(=O)[O-])=N1	REAL300004495463	0	47	0.0	-93.41	381.75	8.26	-85.15
CC1C[N@@H+](CC2=CC=CC=C2)CC1NC(=O)CN1C=CC(C(=O)[O-])=N1	REAL300004495463	1	47	0.0	-95.63	379.08	8.73	-86.90
CC1C[N@H+](CC2=CC=CC=C2)CC1NC(=O)CCCN1C=CC(C(=O)[O-])=N1	REAL300004495464	0	53	0.0	-93.96	425.36	9.63	-84.33
CC1C[N@@H+](CC2=CC=CC=C2)CC1NC(=O)CCCN1C=CC(C(=O)[O-])=N1	REAL300004495464	1	53	0.0	-95.82	422.67	10.11	-85.71
CC1C[N@H+](CC2=CC=CC=C2)CC1NC(=O)[C@H]1CC[C@H]1C(=O)[O-]	REAL300004495465	0	47	0.0	-56.47	360.64	9.43	-47.04
CC1C[N@@H+](CC2=CC=CC=C2)CC1NC(=O)[C@H]1CC[C@H]1C(=O)[O-]	REAL300004495465	1	47	0.0	-59.53	364.48	9.07	-50.46
CC1C[N@H+](CC2=CC=CC=C2)CC1NC(=O)[C@H]1CC[C@@H](CCC(=O)[O-])O1	REAL300004495466	0	54	0.0	-84.20	421.03	10.15	-74.05
CC1C[N@@H+](CC2=CC=CC=C2)CC1NC(=O)[C@H]1CC[C@@H](CCC(=O)[O-])O1	REAL300004495466	1	54	0.0	-82.94	419.70	10.01	-72.93
CC1C[N@H+](CC2=CC=CC=C2)CC1NC(=O)CC[C@@H]1C[C@H](C(=O)[O-])CO1	REAL300004495467	0	54	0.0	-77.94	416.01	9.38	-68.56
CC1C[N@@H+](CC2=CC=CC=C2)CC1NC(=O)CC[C@@H]1C[C@H](C(=O)[O-])CO1	REAL300004495467	1	54	0.0	-76.80	419.30	9.07	-67.73
CC1C[N@H+](CC2=CC=CC=C2)CC1NC(=O)[C@H]1CC[C@H]1C(=O)[O-]	REAL300004495468	0	47	0.0	-56.47	360.64	9.43	-47.04
CC1C[N@@H+](CC2=CC=CC=C2)CC1NC(=O)[C@H]1CC[C@H]1C(=O)[O-]	REAL300004495468	1	47	0.0	-59.53	364.48	9.07	-50.46
CC1C[N@H+](CC2=CC=CC=C2)CC1NC(=O)[C@H]1C[C@H]1C(=O)[O-]	REAL300004495469	0	44	0.0	-73.30	349.52	8.57	-64.73
CC1C[N@@H+](CC2=CC=CC=C2)CC1NC(=O)[C@H]1C[C@H]1C(=O)[O-]	REAL300004495469	1	44	0.0	-68.53	348.05	8.98	-59.55
CC1=C(C(=O)NC2C[N@@H+](CC3=CC=CC=C3)CC2C)OC(C(=O)[O-])=C1	REAL300004495470	0	47	0.0	-65.71	380.98	9.32	-56.39
CC1=C(C(=O)NC2C[N@H+](CC3=CC=CC=C3)CC2C)OC(C(=O)[O-])=C1	REAL300004495470	1	47	0.0	-64.97	381.67	9.36	-55.61
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CCC(C(=O)[O-])C(=O)NC1C[N@H+](CC2=CC=CC=C2)CC1C	REAL300004495472	0	46	0.0	-54.71	357.73	9.01	-45.70
CCC(C(=O)[O-])C(=O)NC1C[N@@H+](CC2=CC=CC=C2)CC1C	REAL300004495472	1	46	0.0	-57.42	360.53	8.51	-48.91
CC(C)C(C(=O)[O-])C(=O)NC1C[N@H+](CC2=CC=CC=C2)CC1C	REAL300004495473	0	49	0.0	-60.82	368.30	9.32	-51.50
CC(C)C(C(=O)[O-])C(=O)NC1C[N@@H+](CC2=CC=CC=C2)CC1C	REAL300004495473	1	49	0.0	-67.83	368.37	9.34	-58.49
CC1C[N@H+](CC2=CC=CC=C2)CC1NC(=O)[C@H]1CCCC[C@H]1C(=O)[O-]	REAL300004495474	0	53	0.0	-77.00	389.07	10.83	-66.17
CC1C[N@@H+](CC2=CC=CC=C2)CC1NC(=O)[C@H]1CCCC[C@H]1C(=O)[O-]	REAL300004495474	1	53	0.0	-79.14	391.90	10.74	-68.40
CC1C[N@H+](CC2=CC=CC=C2)CC1NC(=O)CN1CCCC(C(=O)[O-])C1	REAL300004495475	1	55	0.0	-74.99	414.89	8.14	-66.85
CC1C[N@@H+](CC2=CC=CC=C2)CC1NC(=O)CN1CCCC(C(=O)[O-])C1	REAL300004495475	1	55	0.0	-75.61	412.17	8.61	-67.00
CC1C[N@H+](CC2=CC=CC=C2)CC1NC(=O)[C@@H]1C[C@H]1C(=O)[O-]	REAL300004495476	0	44	0.0	-71.77	353.09	8.70	-63.07
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CC1C[N@H+](CC2=CC=CC=C2)CC1NC(=O)CN1C=C(C(=O)[O-])C2=CC=CC=C21	REAL300004495479	0	54	0.0	-94.97	433.70	12.21	-82.76
CC1C[N@@H+](CC2=CC=CC=C2)CC1NC(=O)CN1C=C(C(=O)[O-])C2=CC=CC=C21	REAL300004495479	1	54	0.0	-96.66	431.00	12.69	-83.97
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CC1C[N@@H+](CC2=CC=CC=C2)CC1NC(=O)C1CC2(CC(C(=O)[O-])C2)C1	REAL300004495491	1	54	0.0	-78.77	414.04	11.46	-67.31
COC1=CC(C(=O)[O-])=NC(C(=O)NC2C[N@H+](CC3=CC=CC=C3)CC2C)=C1	REAL300004495492	0	50	0.0	-62.87	403.72	7.81	-55.06
COC1=CC(C(=O)[O-])=NC(C(=O)NC2C[N@@H+](CC3=CC=CC=C3)CC2C)=C1	REAL300004495492	1	50	0.0	-62.42	400.38	8.17	-54.25
CC1C[N@H+](CC2=CC=CC=C2)CC1NC(=O)C1=CC=C(C(=O)[O-])N1C	REAL300004495493	0	48	0.0	-77.22	375.27	9.80	-67.42
CC1C[N@@H+](CC2=CC=CC=C2)CC1NC(=O)C1=CC=C(C(=O)[O-])N1C	REAL300004495493	1	48	0.0	-78.00	380.31	9.48	-68.52
CC1C[N@H+](CC2=CC=CC=C2)CC1NC(=O)C1(C(=O)[O-])CC=CC1	REAL300004495494	0	48	0.0	-56.58	373.47	9.69	-46.89
CC1C[N@@H+](CC2=CC=CC=C2)CC1NC(=O)C1(C(=O)[O-])CC=CC1	REAL300004495494	1	48	0.0	-51.86	368.76	9.95	-41.91
CC1C[N@H+](CC2=CC=CC=C2)CC1NC(=O)C1=CC=C(CCC(=O)[O-])C=C1	REAL300004495495	0	53	0.0	-77.28	416.90	12.15	-65.13
CC1C[N@@H+](CC2=CC=CC=C2)CC1NC(=O)C1=CC=C(CCC(=O)[O-])C=C1	REAL300004495495	1	53	0.0	-76.95	416.17	12.17	-64.78
CC1=NNC(C(=O)NC2C[N@@H+](CC3=CC=CC=C3)CC2C)=C1C(=O)[O-]	REAL300004495496	0	47	0.0	-78.02	372.22	7.99	-70.03
CC1=NNC(C(=O)NC2C[N@H+](CC3=CC=CC=C3)CC2C)=C1C(=O)[O-]	REAL300004495496	1	47	0.0	-78.36	371.41	8.03	-70.33
CC1C[N@H+](CC2=CC=CC=C2)CC1NC(=O)CC1(CC(=O)[O-])CC1	REAL300004495497	0	50	0.0	-65.83	385.80	10.35	-55.48
CC1C[N@@H+](CC2=CC=CC=C2)CC1NC(=O)CC1(CC(=O)[O-])CC1	REAL300004495497	1	50	0.0	-73.33	383.36	10.35	-62.98
CC1C[N@H+](CC2=CC=CC=C2)CC1NC(=O)C1CC2(C1)C(C(=O)[O-])C2(F)F	REAL300004495498	0	51	0.0	-77.72	406.33	10.91	-66.81
CC1C[N@@H+](CC2=CC=CC=C2)CC1NC(=O)C1CC2(C1)C(C(=O)[O-])C2(F)F	REAL300004495498	1	51	0.0	-71.97	409.65	10.71	-61.26
CC1C[N@H+](CC2=CC=CC=C2)CC1NC(=O)C1=CSC(C(=O)[O-])=N1	REAL300004495499	0	43	0.0	-62.20	366.35	7.33	-54.87
CC1C[N@@H+](CC2=CC=CC=C2)CC1NC(=O)C1=CSC(C(=O)[O-])=N1	REAL300004495499	1	43	0.0	-60.53	362.75	7.70	-52.83
COC(C(=O)[O-])C(=O)NC1C[N@H+](CC2=CC=CC=C2)CC1C	REAL300004495500	0	44	0.0	-62.38	352.11	7.96	-54.42
COC(C(=O)[O-])C(=O)NC1C[N@@H+](CC2=CC=CC=C2)CC1C	REAL300004495500	1	44	0.0	-64.10	352.14	7.94	-56.16
CC1C[N@H+](CC2=CC=CC=C2)CC1NC(=O)[C@@]1(C)C[C@H]1C(=O)[O-]	REAL300004495501	0	47	0.0	-75.02	372.16	9.20	-65.82
CC1C[N@@H+](CC2=CC=CC=C2)CC1NC(=O)[C@@]1(C)C[C@H]1C(=O)[O-]	REAL300004495501	1	47	0.0	-50.02	368.43	9.53	-40.49
CC1=C(C(=O)NC2C[N@@H+](CC3=CC=CC=C3)CC2C)C=C(C(=O)[O-])S1	REAL300004495502	0	47	0.0	-65.77	382.06	10.36	-55.41
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CC1=C(C(=O)[O-])C=CC(F)=C1C(=O)NC1C[N@@H+](CC2=CC=CC=C2)CC1C	REAL300004495503	0	50	0.0	-71.29	401.07	10.98	-60.31
CC1=C(C(=O)[O-])C=CC(F)=C1C(=O)NC1C[N@H+](CC2=CC=CC=C2)CC1C	REAL300004495503	1	50	0.0	-70.87	403.66	10.62	-60.25
CC1C[N@H+](CC2=CC=CC=C2)CC1NC(=O)C1=CC2=C(C(=O)[O-])C=CC=C2S1	REAL300004495504	0	50	0.0	-85.67	407.96	11.80	-73.87
CC1C[N@@H+](CC2=CC=CC=C2)CC1NC(=O)C1=CC2=C(C(=O)[O-])C=CC=C2S1	REAL300004495504	1	50	0.0	-84.45	411.98	11.45	-73.00
CC1C[N@H+](CC2=CC=CC=C2)CC1NC(=O)CCC1=CC=CN=C1C(=O)[O-]	REAL300004495505	0	52	0.0	-74.68	409.29	9.55	-65.13
CC1C[N@@H+](CC2=CC=CC=C2)CC1NC(=O)CCC1=CC=CN=C1C(=O)[O-]	REAL300004495505	1	52	0.0	-74.35	406.54	10.03	-64.32
CC1C[N@H+](CC2=CC=CC=C2)CC1NC(=O)C12CC(C(=O)[O-])(C1)CO2	REAL300004495506	0	49	0.0	-71.10	385.95	7.77	-63.33
CC1C[N@@H+](CC2=CC=CC=C2)CC1NC(=O)C12CC(C(=O)[O-])(C1)CO2	REAL300004495506	1	49	0.0	-70.90	383.13	8.11	-62.79
CC1C[N@H+](CC2=CC=CC=C2)CC1NC(=O)/C=C/C1=CC=C(C(=O)[O-])C=C1	REAL300004495507	0	51	0.0	-81.85	410.61	11.44	-70.41
CC1C[N@@H+](CC2=CC=CC=C2)CC1NC(=O)/C=C/C1=CC=C(C(=O)[O-])C=C1	REAL300004495507	1	51	0.0	-81.03	407.04	11.77	-69.26
CC1CC1(C(=O)[O-])C(=O)NC1C[N@H+](CC2=CC=CC=C2)CC1C	REAL300004495508	0	47	0.0	-58.24	361.06	9.83	-48.41
CC1CC1(C(=O)[O-])C(=O)NC1C[N@@H+](CC2=CC=CC=C2)CC1C	REAL300004495508	1	47	0.0	-54.35	361.18	9.82	-44.53
CC1C[N@H+](CC2=CC=CC=C2)CC1NC(=O)C1(C(=O)[O-])CC2(CCC2)C1	REAL300004495509	0	54	0.0	-57.22	403.16	11.11	-46.11
CC1C[N@@H+](CC2=CC=CC=C2)CC1NC(=O)C1(C(=O)[O-])CC2(CCC2)C1	REAL300004495509	1	54	0.0	-58.42	407.73	10.93	-47.49
CC1C[N@H+](CC2=CC=CC=C2)CC1NC(=O)C1=C(C(=O)[O-])C=NN1C	REAL300004495510	0	47	0.0	-77.60	378.72	7.95	-69.65
CC1C[N@@H+](CC2=CC=CC=C2)CC1NC(=O)C1=C(C(=O)[O-])C=NN1C	REAL300004495510	1	47	0.0	-75.51	382.11	7.65	-67.86
CC1C[N@H+](CC2=CC=CC=C2)CC1NC(=O)C1=CC2=C(N1)C(C(=O)[O-])=CS2	REAL300004495511	0	48	0.0	-67.76	397.71	9.60	-58.16
CC1C[N@@H+](CC2=CC=CC=C2)CC1NC(=O)C1=CC2=C(N1)C(C(=O)[O-])=CS2	REAL300004495511	1	48	0.0	-68.33	401.98	9.18	-59.15
CC1C[N@H+](CC2=CC=CC=C2)CC1NC(=O)C1=CC2=C(C=C(C(=O)[O-])S2)N1	REAL300004495512	0	48	0.0	-80.03	398.15	9.67	-70.36
CC1C[N@@H+](CC2=CC=CC=C2)CC1NC(=O)C1=CC2=C(C=C(C(=O)[O-])S2)N1	REAL300004495512	1	48	0.0	-80.24	398.43	9.69	-70.55
CC1C[N@H+](CC2=CC=CC=C2)CC1NC(=O)C1=CC2=C(N1)C(C(=O)[O-])=CO2	REAL300004495513	0	48	0.0	-69.08	389.32	8.67	-60.41
CC1C[N@@H+](CC2=CC=CC=C2)CC1NC(=O)C1=CC2=C(N1)C(C(=O)[O-])=CO2	REAL300004495513	1	48	0.0	-70.12	393.34	8.32	-61.80
CC1=C(C(=O)[O-])C=CC=C1C(=O)NC1C[N@@H+](CC2=CC=CC=C2)CC1C	REAL300004495514	0	50	0.0	-83.60	386.86	10.73	-72.87
CC1=C(C(=O)[O-])C=CC=C1C(=O)NC1C[N@H+](CC2=CC=CC=C2)CC1C	REAL300004495514	1	50	0.0	-84.19	386.99	10.73	-73.46
CC1C[N@H+](CC2=CC=CC=C2)CC1NC(=O)C=CC1=CC=C(C(=O)[O-])N=C1	REAL300004495515	0	50	0.0	-83.47	403.58	9.98	-73.49
CC1C[N@@H+](CC2=CC=CC=C2)CC1NC(=O)C=CC1=CC=C(C(=O)[O-])N=C1	REAL300004495515	1	50	0.0	-82.34	403.45	10.06	-72.28
C=C1CCC1(C(=O)[O-])C(=O)NC1C[N@@H+](CC2=CC=CC=C2)CC1C	REAL300004495516	0	48	0.0	-59.83	373.04	10.00	-49.83
C=C1CCC1(C(=O)[O-])C(=O)NC1C[N@H+](CC2=CC=CC=C2)CC1C	REAL300004495516	1	48	0.0	-55.32	376.87	9.65	-45.67
CC1C[N@H+](CC2=CC=CC=C2)CC1NC(=O)C1=CC(C(=O)[O-])=CS1	REAL300004495517	0	44	0.0	-82.31	366.01	9.53	-72.78
CC1C[N@@H+](CC2=CC=CC=C2)CC1NC(=O)C1=CC(C(=O)[O-])=CS1	REAL300004495517	1	44	0.0	-81.67	370.16	9.23	-72.44
CC1C[N@H+](CC2=CC=CC=C2)CC1NC(=O)[C@@H]1[C@H]2CC[C@H](O2)[C@@H]1C(=O)[O-]	REAL300004495518	0	52	0.0	-64.65	391.88	9.22	-55.43
CC1C[N@@H+](CC2=CC=CC=C2)CC1NC(=O)[C@@H]1[C@H]2CC[C@H](O2)[C@@H]1C(=O)[O-]	REAL300004495518	1	52	0.0	-59.52	393.34	8.63	-50.89
CC1C[N@H+](CC2=CC=CC=C2)CC1NC(=O)C1=CC=CC2=C(C(=O)[O-])C=CC=C12	REAL300004495519	0	53	0.0	-86.20	408.79	12.60	-73.60
CC1C[N@@H+](CC2=CC=CC=C2)CC1NC(=O)C1=CC=CC2=C(C(=O)[O-])C=CC=C12	REAL300004495519	1	53	0.0	-85.40	411.88	12.29	-73.11
CC(C)[C@]1(C(=O)NC2C[N@H+](CC3=CC=CC=C3)CC2C)C[C@H]1C(=O)[O-]	REAL300004495520	0	53	0.0	-45.99	396.18	10.81	-35.18
CC(C)[C@]1(C(=O)NC2C[N@@H+](CC3=CC=CC=C3)CC2C)C[C@H]1C(=O)[O-]	REAL300004495520	1	53	0.0	-65.17	404.58	10.11	-55.06
CC1=CC(C(=O)[O-])=CC=C1CC(=O)NC1C[N@@H+](CC2=CC=CC=C2)CC1C	REAL300004495521	0	53	0.0	-89.27	417.45	11.28	-77.99
CC1=CC(C(=O)[O-])=CC=C1CC(=O)NC1C[N@H+](CC2=CC=CC=C2)CC1C	REAL300004495521	1	53	0.0	-90.73	414.36	11.71	-79.02
CC1C[N@H+](CC2=CC=CC=C2)CC1NC(=O)CC1=CC(C(=O)[O-])=CS1	REAL300004495522	0	47	0.0	-85.05	391.89	9.91	-75.14
CC1C[N@@H+](CC2=CC=CC=C2)CC1NC(=O)CC1=CC(C(=O)[O-])=CS1	REAL300004495522	1	47	0.0	-83.85	393.72	10.09	-73.76
CC1C[N@H+](CC2=CC=CC=C2)CC1NC(=O)CC1=CC=C(C(=O)[O-])C(F)=C1	REAL300004495523	0	50	0.0	-90.84	404.89	10.81	-80.03
CC1C[N@@H+](CC2=CC=CC=C2)CC1NC(=O)CC1=CC=C(C(=O)[O-])C(F)=C1	REAL300004495523	1	50	0.0	-90.74	405.19	10.95	-79.79
CC1C[N@H+](CC2=CC=CC=C2)CC1NC(=O)[C@H]1[C@@H](C(=O)[O-])C1(C)C	REAL300004495524	0	50	0.0	-63.76	383.35	9.71	-54.05
CC1C[N@@H+](CC2=CC=CC=C2)CC1NC(=O)[C@H]1[C@@H](C(=O)[O-])C1(C)C	REAL300004495524	1	50	0.0	-64.39	382.32	9.76	-54.63
CC1C[N@H+](CC2=CC=CC=C2)CC1NC(=O)C1=C2CCCCC2=C(C(=O)[O-])S1	REAL300004495525	0	54	0.0	-71.04	421.55	12.13	-58.91
CC1C[N@@H+](CC2=CC=CC=C2)CC1NC(=O)C1=C2CCCCC2=C(C(=O)[O-])S1	REAL300004495525	1	54	0.0	-71.90	424.86	11.75	-60.15
CC1C[N@H+](CC2=CC=CC=C2)CC1NC(=O)C12CCC(C(=O)[O-])(CC1)CC2	REAL300004495526	0	57	0.0	-76.52	416.81	11.54	-64.98
CC1C[N@@H+](CC2=CC=CC=C2)CC1NC(=O)C12CCC(C(=O)[O-])(CC1)CC2	REAL300004495526	1	57	0.0	-77.18	420.95	11.15	-66.03
O=C([O-])C1CCC[N@H+](CC(=O)N2CCC(CC3=CC(F)=CC=C3F)CC2)C1	REAL300004495602	0	53	0.0	-44.38	393.69	11.25	-33.13
O=C([O-])C1CCC[N@@H+](CC(=O)N2CCC(CC3=CC(F)=CC=C3F)CC2)C1	REAL300004495602	1	53	0.0	-47.00	401.14	11.72	-35.28
CC(C)CC[NH+]1CCC(CNC(=O)C2=CC=C(C(=O)[O-])C=C2)CC1	REAL300004495648	0	52	0.0	-77.20	393.78	10.10	-67.10
CC(C)CC[NH+]1CCC(CNC(=O)C2=CC=CC(OCC(=O)[O-])=C2)CC1	REAL300004495649	0	56	0.0	-85.07	424.87	10.36	-74.71
CC(C)CC[NH+]1CCC(CNC(=O)C2=CC=CC(C(=O)[O-])=C2)CC1	REAL300004495650	0	52	0.0	-88.40	393.79	10.09	-78.31
CC(C)CC[NH+]1CCC(CNC(=O)C2=CC=C(C(=O)[O-])S2)CC1	REAL300004495651	0	49	0.0	-69.77	388.55	9.28	-60.49
CC(C)CC[NH+]1CCC(CNC(=O)C2=CC=CC(C(=O)[O-])=N2)CC1	REAL300004495652	0	51	0.0	-62.95	392.35	8.39	-54.56
CC(C)CC[NH+]1CCC(CNC(=O)C2=CC=CC=C2SC(C)C(=O)[O-])CC1	REAL300004495653	0	59	0.0	-85.80	447.00	11.86	-73.94
CC(C)CC[NH+]1CCC(CNC(=O)CCC2=CC=C(C(=O)[O-])C=C2)CC1	REAL300004495654	0	58	0.0	-80.98	439.85	11.58	-69.40
CC(C)CC[NH+]1CCC(CNC(=O)C2=CC=NC(C(=O)[O-])=C2)CC1	REAL300004495655	0	51	0.0	-90.30	389.87	8.32	-81.98
CC(C)CC[NH+]1CCC(CNC(=O)C=CC2=CC=C(C(=O)[O-])C=C2)CC1	REAL300004495656	0	56	0.0	-80.85	428.31	11.28	-69.57
CC(C)CC[NH+]1CCC(CNC(=O)C2=CC(C(=O)[O-])=CC([N+](=O)[O-])=C2)CC1	REAL300004495657	0	54	0.0	-62.71	422.41	10.79	-51.92
CC(C)CC[NH+]1CCC(CNC(=O)C2=CC(C(=O)[O-])=CC([N+](=O)[O-])=C2)CC1	REAL300004495658	0	54	0.0	-62.71	422.41	10.79	-51.92
CC(C)CC[NH+]1CCC(CNC(=O)C2=CC(C(=O)[O-])=NN2C2=CC=CC=C2)CC1	REAL300004495659	0	59	0.0	-77.92	451.93	11.09	-66.83
CC(C)CC[NH+]1CCC(CNC(=O)C2=CC=C(C(=O)[O-])O2)CC1	REAL300004495660	0	49	0.0	-64.21	380.67	8.51	-55.70
CC(C)CC[NH+]1CCC(CNC(=O)CCC2=CC=CC=C2C(=O)[O-])CC1	REAL300004495661	0	58	0.0	-75.90	431.31	11.32	-64.58
CC1=CC(C(=O)NCC2CC[NH+](CCC(C)C)CC2)=CC(C)=C1OCC(=O)[O-]	REAL300004495662	0	62	0.0	-79.56	468.88	11.91	-67.65
CC(C)CC[NH+]1CCC(CNC(=O)CC2=CC=CC(C(=O)[O-])=C2)CC1	REAL300004495663	0	55	0.0	-85.51	418.46	10.76	-74.75
CC(C)CC[NH+]1CCC(CNC(=O)C2CCCC(C(=O)[O-])C2)CC1	REAL300004495664	0	58	0.0	-87.05	413.35	10.15	-76.90
CC(C)CC[NH+]1CCC(CNC(=O)C2=CC=C(C(=O)[O-])N=C2)CC1	REAL300004495665	0	51	0.0	-76.69	389.66	8.31	-68.38
CC(C)CC[NH+]1CCC(CNC(=O)C2=CC=C(C(=O)[O-])C=N2)CC1	REAL300004495666	0	51	0.0	-66.84	391.64	8.38	-58.46
CC(C)CC[NH+]1CCC(CNC(=O)CC(C)(C)CC(=O)[O-])CC1	REAL300004495667	0	57	0.0	-76.21	402.94	9.52	-66.69
CC(C)CC[NH+]1CCC(CNC(=O)C2=CC=C(C(=O)[O-])C=C2F)CC1	REAL300004495668	0	52	0.0	-77.80	398.77	10.20	-67.60
CC(C)CC[NH+]1CCC(CNC(=O)C2=CN=C(C(=O)[O-])C=N2)CC1	REAL300004495669	0	50	0.0	-69.85	386.77	6.49	-63.36
CC(C)CC[NH+]1CCC(CNC(=O)[C@H]2CC[C@H](C(=O)[O-])CC2)CC1	REAL300004495670	0	58	0.0	-75.90	419.05	10.34	-65.56
CC(C)CC[NH+]1CCC(CNC(=O)C2CCC(C(=O)[O-])CC2)CC1	REAL300004495671	0	58	0.0	-82.27	412.04	10.14	-72.13
CC(C)CC[NH+]1CCC(CNC(=O)CC2=CC=C(C(=O)[O-])C=C2)CC1	REAL300004495672	0	55	0.0	-88.44	418.47	10.77	-77.67
CC(C)CC[NH+]1CCC(CNC(=O)CN2C=C(C(=O)[O-])N=N2)CC1	REAL300004495673	0	51	0.0	-90.09	395.60	6.75	-83.34
CC1=NC(C(=O)NCC2CC[NH+](CCC(C)C)CC2)=CC=C1C(=O)[O-]	REAL300004495674	0	54	0.0	-68.69	411.12	8.96	-59.73
CC(C)CC[NH+]1CCC(CNC(=O)C2=CC=C(C(=O)[O-])C=C2)CC1	REAL300004495675	0	52	0.0	-77.20	393.78	10.10	-67.10
CC(C)CC[NH+]1CCC(CNC(=O)[C@H]2CC[C@@H](C(=O)[O-])C2)CC1	REAL300004495676	0	55	0.0	-82.36	401.47	9.64	-72.72
CC(C)CC[NH+]1CCC(CNC(=O)C2=CC=CC(CC(=O)[O-])=C2)CC1	REAL300004495677	0	55	0.0	-82.13	415.97	10.85	-71.28
CC(C)CC[NH+]1CCC(CNC(=O)C2=C(CC(=O)[O-])OC=C2)CC1	REAL300004495678	0	52	0.0	-80.85	396.70	9.03	-71.82
CC1=COC(CC(=O)[O-])=C1C(=O)NCC1CC[NH+](CCC(C)C)CC1	REAL300004495679	0	55	0.0	-60.55	423.09	9.62	-50.93
CC(C)CC[NH+]1CCC(CNC(=O)C2=CC(C(=O)[O-])=CC=N2)CC1	REAL300004495680	0	51	0.0	-75.99	391.38	8.37	-67.62
CC(C)CC[NH+]1CCC(CNC(=O)C23CC(C(=O)[O-])(C2)C3)CC1	REAL300004495681	0	53	0.0	-75.10	397.66	9.70	-65.40
CC(C)CC[NH+]1CCC(CNC(=O)C2(C(=O)[O-])CCC2)CC1	REAL300004495682	0	52	0.0	-58.73	381.04	9.11	-49.62
CC(C)CC[NH+]1CCC(CNC(=O)CC2CCC(C(=O)[O-])CC2)CC1	REAL300004495683	0	61	0.0	-83.11	438.58	11.02	-72.09
CC(C)CC[NH+]1CCC(CNC(=O)C23CCC(C(=O)[O-])(CC2)C3)CC1	REAL300004495684	0	59	0.0	-85.79	428.20	10.50	-75.29
CC(C)CC[NH+]1CCC(CNC(=O)C23CCC(C(=O)[O-])(CC2)CC3)CC1	REAL300004495685	0	62	0.0	-78.71	437.35	10.99	-67.72
CC(C)CC[NH+]1CCC(CNC(=O)CC(C)(C)CC(=O)[O-])CC1	REAL300004495686	0	57	0.0	-76.21	402.94	9.52	-66.69
CC(C)CC[NH+]1CCC(CNC(=O)CC(C)CC(=O)[O-])CC1	REAL300004495687	0	54	0.0	-78.42	393.19	9.14	-69.28
CC(C)CC[NH+]1CCC(CNC(=O)C2=CC=NC3=C(C(=O)[O-])C=NN32)CC1	REAL300004495688	0	54	0.0	-77.44	416.12	9.43	-68.01
CC(C)CC[NH+]1CCC(CNC(=O)C2=C(CC(=O)[O-])C3=CC=CC=C3N2)CC1	REAL300004495689	0	59	0.0	-86.11	445.94	10.79	-75.32
CC(C)CC[NH+]1CCC(CNC(=O)C2=NOC(C(=O)[O-])=C2)CC1	REAL300004495690	0	48	0.0	-65.54	374.66	7.66	-57.88
CC(C)CC[NH+]1CCC(CNC(=O)C2(C(=O)[O-])CCCC2)CC1	REAL300004495691	0	55	0.0	-64.42	397.95	9.76	-54.66
CC1=C(C(=O)NCC2CC[NH+](CCC(C)C)CC2)C=C(C(=O)[O-])O1	REAL300004495692	0	52	0.0	-69.48	396.95	9.24	-60.24
CC1=C(C(=O)[O-])OC(C(=O)NCC2CC[NH+](CCC(C)C)CC2)=C1	REAL300004495693	0	52	0.0	-64.50	398.59	9.09	-55.41
CC(C)CC[NH+]1CCC(CNC(=O)CN2C=C(C(=O)[O-])C=N2)CC1	REAL300004495694	0	52	0.0	-86.21	400.53	8.24	-77.97
CC(C)CC[NH+]1CCC(CNC(=O)C2=CC=C(C=CC(=O)[O-])O2)CC1	REAL300004495695	0	53	0.0	-68.12	413.34	9.67	-58.45
CC(C)CC[NH+]1CCC(CNC(=O)C2(C(=O)[O-])CC3(CCC3)C2)CC1	REAL300004495696	0	59	0.0	-58.42	425.38	10.82	-47.60
CC(C)CC[NH+]1CCC(CNC(=O)C2=CC=C(OCC(=O)[O-])C=C2)CC1	REAL300004495697	0	56	0.0	-77.27	424.79	10.37	-66.90
CC(C)CC[NH+]1CCC(CNC(=O)CCSCC(=O)[O-])CC1	REAL300004495698	0	52	0.0	-74.46	403.61	9.28	-65.18
CC(C)CC[NH+]1CCC(CNC(=O)C2=CC=C(C(=O)[O-])C=N2)CC1	REAL300004495699	0	51	0.0	-66.84	391.64	8.38	-58.46
CC(C)CC[NH+]1CCC(CNC(=O)COCC(=O)[O-])CC1	REAL300004495700	0	49	0.0	-82.13	372.72	7.95	-74.18
CC(C)CC[NH+]1CCC(CNC(=O)C2=CC(C(=O)[O-])=NN2C)CC1	REAL300004495701	0	52	0.0	-74.25	396.26	7.74	-66.51
CC(C)CC[NH+]1CCC(CNC(=O)[C@H]2C[C@@H](C)[C@H](C(=O)[O-])O2)CC1	REAL300004495702	0	56	0.0	-84.45	416.59	9.64	-74.81
CC(C)CC[NH+]1CCC(CNC(=O)C(C)(C)CCC(=O)[O-])CC1	REAL300004495703	0	57	0.0	-82.38	411.75	9.64	-72.74
CC(C)CC[NH+]1CCC(CNC(=O)C2=CC=C(CC(=O)[O-])C=C2)CC1	REAL300004495704	0	55	0.0	-74.93	415.97	10.87	-64.06
CC(C)CC[NH+]1CCC(CNC(=O)C2=CC=C(C=CC(=O)[O-])C=C2)CC1	REAL300004495705	0	56	0.0	-78.58	425.87	11.38	-67.20
CC(C)CC[NH+]1CCC(CNC(=O)C=CC2=CC(C(=O)[O-])=CO2)CC1	REAL300004495706	0	53	0.0	-77.69	412.85	9.52	-68.17
CC(C)CC[NH+]1CCC(CNC(=O)C2=CC=CC=C2CCC(=O)[O-])CC1	REAL300004495707	0	58	0.0	-85.06	428.77	11.63	-73.43
CC(C)CC[NH+]1CCC(CNC(=O)COCC2=C(C(=O)[O-])N=CO2)CC1	REAL300004495708	0	55	0.0	-88.00	426.57	5.84	-82.16
CC(C)CC[NH+]1CCC(CNC(=O)C=CC2=CC=C(C(=O)[O-])O2)CC1	REAL300004495709	0	53	0.0	-72.92	414.39	9.90	-63.02
CC(C)CC[NH+]1CCC(CNC(=O)[C@H]2CC[C@@H](C(=O)[O-])C2)CC1	REAL300004495710	0	55	0.0	-82.36	401.47	9.64	-72.72
CC1=CC=C(C(=O)NCC2CC[NH+](CCC(C)C)CC2)C=C1C(=O)[O-]	REAL300004495711	0	55	0.0	-87.99	409.78	10.63	-77.36
CC(C)CC[NH+]1CCC(CNC(=O)C2=CN=CC(C(=O)[O-])=C2)CC1	REAL300004495712	0	51	0.0	-79.73	388.95	8.29	-71.44
CC1=NC=C(C(=O)[O-])C=C1C(=O)NCC1CC[NH+](CCC(C)C)CC1	REAL300004495713	0	54	0.0	-63.35	405.26	8.94	-54.41
CC(C)CC[NH+]1CCC(CNC(=O)CN2C=CC(C(=O)[O-])=N2)CC1	REAL300004495714	0	52	0.0	-96.88	399.86	8.26	-88.62
CC(C)CC[NH+]1CCC(CNC(=O)CCCN2C=CC(C(=O)[O-])=N2)CC1	REAL300004495715	0	58	0.0	-97.41	443.47	9.63	-87.78
CC(C)CC[NH+]1CCC(CNC(=O)[C@H]2CC[C@H]2C(=O)[O-])CC1	REAL300004495716	0	52	0.0	-66.25	382.35	8.95	-57.30
CC(C)CC[NH+]1CCC(CNC(=O)[C@H]2CC[C@@H](CCC(=O)[O-])O2)CC1	REAL300004495717	0	59	0.0	-86.09	437.81	10.04	-76.05
CC(C)CC[NH+]1CCC(CNC(=O)CC[C@@H]2C[C@H](C(=O)[O-])CO2)CC1	REAL300004495718	0	59	0.0	-78.08	437.05	8.93	-69.15
CC(C)CC[NH+]1CCC(CNC(=O)[C@H]2CC[C@H]2C(=O)[O-])CC1	REAL300004495719	0	52	0.0	-66.25	382.35	8.95	-57.30
CC1=C(C(=O)NCC2CC[NH+](CCC(C)C)CC2)OC(C(=O)[O-])=C1	REAL300004495720	0	52	0.0	-65.23	398.02	9.16	-56.07
CC(C)CC[NH+]1CCC(CNC(=O)[C@@H]2C3C=CC(CC3)[C@@H]2C(=O)[O-])CC1	REAL300004495721	0	60	0.0	-70.61	425.89	11.20	-59.41
CC(C)CC[NH+]1CCC(CNC(=O)C(C(=O)[O-])C(C)C)CC1	REAL300004495722	0	54	0.0	-63.50	394.66	9.09	-54.41
CC(C)CC[NH+]1CCC(CNC(=O)[C@H]2CCCC[C@H]2C(=O)[O-])CC1	REAL300004495723	0	58	0.0	-81.68	407.63	10.88	-70.80
CC(C)CC[NH+]1CCC(CNC(=O)CN2CCCC(C(=O)[O-])C2)CC1	REAL300004495724	1	60	0.0	-75.04	432.97	8.14	-66.90
CC(C)CC[NH+]1CCC(CNC(=O)C2(C(=O)[O-])CC2C2=CC=CC=C2)CC1	REAL300004495725	0	59	0.0	-55.60	433.70	11.91	-43.69
CC(C)CC[NH+]1CCC(CNC(=O)C2=C(CC(=O)[O-])C3=CC=CC=C3N2)CC1	REAL300004495726	0	59	0.0	-86.11	445.94	10.79	-75.32
CC(C)CC[NH+]1CCC(CNC(=O)CN2C=C(C(=O)[O-])C3=CC=CC=C32)CC1	REAL300004495727	0	59	0.0	-96.26	451.80	12.21	-84.05
CC(C)CC[NH+]1CCC(CNC(=O)C2CC3(CC3C(=O)[O-])C2)CC1	REAL300004495728	0	56	0.0	-79.02	417.57	10.50	-68.52
CC(C)CC[NH+]1CCC(CNC(=O)[C@H]2C[C@@H](C(=O)[O-])C2)CC1	REAL300004495729	0	52	0.0	-79.05	386.32	9.12	-69.93
CC(C)CC[NH+]1CCC(CNC(=O)[C@H]2C[C@]2(C(=O)[O-])C(C)C)CC1	REAL300004495730	0	58	0.0	-78.37	427.49	11.17	-67.20
CC1=CC=C(C(=O)[O-])C=C1C(=O)NCC1CC[NH+](CCC(C)C)CC1	REAL300004495731	0	55	0.0	-65.03	409.84	10.76	-54.27
CC(C)CC[NH+]1CCC(CNC(=O)C2CC(C)(C(=O)[O-])C2)CC1	REAL300004495732	0	55	0.0	-69.71	402.95	9.50	-60.21
CC(C)CC[NH+]1CCC(CNC(=O)C2=C(C(=O)[O-])SC=C2)CC1	REAL300004495733	0	49	0.0	-87.12	382.68	10.04	-77.08
CC(C)CC[NH+]1CCC(CNC(=O)C2=CC(C(=O)[O-])=NN2)CC1	REAL300004495734	0	49	0.0	-81.67	377.68	6.50	-75.17
CC1=C(C(=O)[O-])C=NC=C1C(=O)NCC1CC[NH+](CCC(C)C)CC1	REAL300004495735	0	54	0.0	-77.26	399.46	8.85	-68.41
CCCC(C(=O)[O-])C(=O)NCC1CC[NH+](CCC(C)C)CC1	REAL300004495736	0	54	0.0	-61.87	400.07	9.30	-52.57
CC1=CC(C(=O)[O-])=CC=C1C(=O)NCC1CC[NH+](CCC(C)C)CC1	REAL300004495737	0	55	0.0	-77.04	410.26	10.80	-66.24
CC(C)CC[NH+]1CCC(CNC(=O)C2=CC=C(C(=O)[O-])C=C2Cl)CC1	REAL300004495738	0	52	0.0	-76.04	406.73	10.62	-65.42
CC(C)CC[NH+]1CCC(CNC(=O)C2CC3(CC(C(=O)[O-])C3)C2)CC1	REAL300004495739	0	59	0.0	-79.46	434.74	10.95	-68.51
COC1=CC(C(=O)[O-])=NC(C(=O)NCC2CC[NH+](CCC(C)C)CC2)=C1	REAL300004495740	0	55	0.0	-61.27	421.63	7.67	-53.60
CC(C)CC[NH+]1CCC(CNC(=O)C2=CC=C(C(=O)[O-])N2C)CC1	REAL300004495741	0	53	0.0	-77.70	396.87	9.33	-68.37
CC(C)CC[NH+]1CCC(CNC(=O)C2(C(=O)[O-])CC=CC2)CC1	REAL300004495742	0	53	0.0	-61.09	390.71	9.65	-51.44
CC(C)CC[NH+]1CCC(CNC(=O)C2=CC=C(CCC(=O)[O-])C=C2)CC1	REAL300004495743	0	58	0.0	-76.70	437.37	11.67	-65.03
CC1=NNC(C(=O)NCC2CC[NH+](CCC(C)C)CC2)=C1C(=O)[O-]	REAL300004495744	0	52	0.0	-81.70	389.37	7.90	-73.80
CC(C)CC[NH+]1CCC(CNC(=O)CC2(CC(=O)[O-])CC2)CC1	REAL300004495745	0	55	0.0	-69.08	405.78	9.86	-59.22
CC(C)CC[NH+]1CCC(CNC(=O)C2CC3(C2)C(C(=O)[O-])C3(F)F)CC1	REAL300004495746	0	56	0.0	-76.89	427.86	10.58	-66.31
CC(C)CC[NH+]1CCC(CNC(=O)C2=CSC(C(=O)[O-])=N2)CC1	REAL300004495747	0	48	0.0	-61.15	383.46	7.22	-53.93
COC(C(=O)[O-])C(=O)NCC1CC[NH+](CCC(C)C)CC1	REAL300004495748	0	49	0.0	-62.66	369.15	7.82	-54.84
CC(C)CC[NH+]1CCC(CNC(=O)[C@@]2(C)C[C@H]2C(=O)[O-])CC1	REAL300004495749	0	52	0.0	-80.64	389.15	9.04	-71.60
CC1=C(C(=O)NCC2CC[NH+](CCC(C)C)CC2)C=C(C(=O)[O-])S1	REAL300004495750	0	52	0.0	-66.08	403.07	9.92	-56.16
CC(C)CC[NH+]1CCC(CNC(=O)C2=CC3=C(SC(C(=O)[O-])=C3)S2)CC1	REAL300004495751	0	52	0.0	-78.23	424.06	10.69	-67.54
COC1=CC(C(=O)[O-])=C(Cl)C(C(=O)NCC2CC[NH+](CCC(C)C)CC2)=C1	REAL300004495752	0	56	0.0	-81.01	431.52	9.77	-71.24
CC1=C(C(=O)[O-])C=CC(F)=C1C(=O)NCC1CC[NH+](CCC(C)C)CC1	REAL300004495753	0	55	0.0	-70.54	421.57	10.49	-60.05
CC(C)CC[NH+]1CCC(CNC(=O)C2=CC3=C(C(=O)[O-])C=CC=C3S2)CC1	REAL300004495754	0	55	0.0	-87.38	429.42	11.39	-75.99
CC(C)CC[NH+]1CCC(CNC(=O)CCC2=CC=CN=C2C(=O)[O-])CC1	REAL300004495755	0	57	0.0	-78.33	427.36	9.55	-68.78
CC(C)CC[NH+]1CCC(CNC(=O)C23CC(C(=O)[O-])(C2)CO3)CC1	REAL300004495756	0	54	0.0	-71.29	404.07	7.65	-63.64
CC(C)CC[NH+]1CCC(CNC(=O)/C=C/C2=CC=C(C(=O)[O-])C=C2)CC1	REAL300004495757	0	56	0.0	-80.73	428.76	11.31	-69.42
CC(C)CC[NH+]1CCC(CNC(=O)C2(C(=O)[O-])CC2C)CC1	REAL300004495758	0	52	0.0	-57.01	382.91	9.17	-47.84
CC(C)CC[NH+]1CCC(CNC(=O)C2(C(=O)[O-])CC3(CCC3)C2)CC1	REAL300004495759	0	59	0.0	-58.42	425.38	10.82	-47.60
CC(C)CC[NH+]1CCC(CNC(=O)C2=C(C(=O)[O-])C=NN2C)CC1	REAL300004495760	0	52	0.0	-77.23	400.23	7.54	-69.69
CC(C)CC[NH+]1CCC(CNC(=O)C2=CC3=C(N2)C(C(=O)[O-])=CS3)CC1	REAL300004495761	0	53	0.0	-66.94	419.42	9.13	-57.81
CC(C)CC[NH+]1CCC(CNC(=O)C2=CC3=C(C=C(C(=O)[O-])S3)N2)CC1	REAL300004495762	0	53	0.0	-78.10	419.16	9.23	-68.87
CC(C)CC[NH+]1CCC(CNC(=O)C2=CC3=C(N2)C(C(=O)[O-])=CO3)CC1	REAL300004495763	0	53	0.0	-68.59	410.31	8.23	-60.36
CC1=C(C(=O)[O-])C=CC=C1C(=O)NCC1CC[NH+](CCC(C)C)CC1	REAL300004495764	0	55	0.0	-84.82	403.94	10.65	-74.17
CC(C)CC[NH+]1CCC(CNC(=O)C=CC2=CC=C(C(=O)[O-])N=C2)CC1	REAL300004495765	0	55	0.0	-82.11	424.08	9.50	-72.61
C=C1CCC1(C(=O)[O-])C(=O)NCC1CC[NH+](CCC(C)C)CC1	REAL300004495766	0	53	0.0	-62.37	393.96	9.56	-52.81
CC(C)CC[NH+]1CCC(CNC(=O)C2=CC(C(=O)[O-])=CS2)CC1	REAL300004495767	0	49	0.0	-82.76	387.03	9.09	-73.67
CC(C)CC[NH+]1CCC(CNC(=O)[C@@H]2[C@H]3CC[C@H](O3)[C@@H]2C(=O)[O-])CC1	REAL300004495768	0	57	0.0	-72.61	414.37	8.48	-64.13
CC(C)CC[NH+]1CCC(CNC(=O)C2=CC=CC3=C(C(=O)[O-])C=CC=C23)CC1	REAL300004495769	0	58	0.0	-83.74	429.79	12.16	-71.58
CC(C)CC[NH+]1CCC(CNC(=O)[C@@]2(C(C)C)C[C@H]2C(=O)[O-])CC1	REAL300004495770	0	58	0.0	-62.60	420.62	10.39	-52.21
CC1=CC(C(=O)[O-])=CC=C1CC(=O)NCC1CC[NH+](CCC(C)C)CC1	REAL300004495771	0	58	0.0	-89.88	435.16	11.24	-78.64
CC(C)CC[NH+]1CCC(CNC(=O)CC2=CC(C(=O)[O-])=CS2)CC1	REAL300004495772	0	52	0.0	-84.93	410.00	9.91	-75.02
CC(C)CC[NH+]1CCC(CNC(=O)CC2=CC=C(C(=O)[O-])C(F)=C2)CC1	REAL300004495773	0	55	0.0	-91.30	423.00	10.81	-80.49
CC(C)CC[NH+]1CCC(CNC(=O)[C@H]2[C@@H](C(=O)[O-])C2(C)C)CC1	REAL300004495774	0	55	0.0	-71.70	400.90	9.66	-62.04
CC(C)CC[NH+]1CCC(CNC(=O)C2=C3CCCCC3=C(C(=O)[O-])S2)CC1	REAL300004495775	0	59	0.0	-69.74	442.79	11.62	-58.12
CC(C)CC[NH+]1CCC(CNC(=O)C23CCC(C(=O)[O-])(CC2)CC3)CC1	REAL300004495776	0	62	0.0	-78.71	437.35	10.99	-67.72
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CC1=C(C(=O)NC2=CC=CC(CC[NH+]3CCC(C)CC3)=C2)C=C(C(=O)[O-])S1	REAL300004496072	0	53	0.0	-70.39	421.28	12.12	-58.27
CC1=C(C(=O)[O-])C=CC(F)=C1C(=O)NC1=CC=CC(CC[NH+]2CCC(C)CC2)=C1	REAL300004496073	0	56	0.0	-71.61	440.00	12.68	-58.93
CC1CC[NH+](CCC2=CC=CC(NC(=O)CCC3=CC=CN=C3C(=O)[O-])=C2)CC1	REAL300004496074	0	58	0.0	-82.49	445.52	11.76	-70.73
CC1CC[NH+](CCC2=CC=CC(NC(=O)C34CC(C(=O)[O-])(C3)CO4)=C2)CC1	REAL300004496075	0	55	0.0	-74.43	422.04	9.86	-64.57
CC(C(=O)[O-])C(=O)NC1=CC(CC[NH+]2CCC(C)CC2)=CC=C1	REAL300004496076	0	49	0.0	-84.05	372.57	10.80	-73.25
CC1CC[NH+](CCC2=CC=CC(NC(=O)/C=C/C3=CC=C(C(=O)[O-])C=C3)=C2)CC1	REAL300004496077	0	57	0.0	-83.60	446.24	13.48	-70.12
CC1CC1(C(=O)[O-])C(=O)NC1=CC(CC[NH+]2CCC(C)CC2)=CC=C1	REAL300004496078	0	53	0.0	-67.76	403.00	11.42	-56.34
CC1CC[NH+](CCC2=CC=CC(NC(=O)C3(C(=O)[O-])CC4(CCC4)C3)=C2)CC1	REAL300004496079	0	60	0.0	-69.81	443.40	12.95	-56.86
CC1CC[NH+](CCC2=CC=CC(NC(=O)C3=C(C(=O)[O-])C=NN3C)=C2)CC1	REAL300004496080	0	53	0.0	-91.70	406.06	10.88	-80.82
CC1CC[NH+](CCC2=CC=CC(NC(=O)C3=CC4=C(N3)C(C(=O)[O-])=CO4)=C2)CC1	REAL300004496081	0	54	0.0	-72.12	428.26	10.45	-61.67
CC1=C(C(=O)[O-])C=CC=C1C(=O)NC1=CC=CC(CC[NH+]2CCC(C)CC2)=C1	REAL300004496082	0	56	0.0	-86.80	421.98	12.81	-73.99
CC1CC[NH+](CCC2=CC=CC(NC(=O)C=CC3=CC=C(C(=O)[O-])N=C3)=C2)CC1	REAL300004496083	0	56	0.0	-84.86	442.01	11.71	-73.15
C=C1CCC1(C(=O)[O-])C(=O)NC1=CC=CC(CC[NH+]2CCC(C)CC2)=C1	REAL300004496084	0	54	0.0	-71.38	414.06	11.56	-59.82
CC1CC[NH+](CCC2=CC=CC(NC(=O)C3=CC(C(=O)[O-])=CS3)=C2)CC1	REAL300004496085	0	50	0.0	-85.56	404.95	11.32	-74.24
CC1CC[NH+](CCC2=CC=CC(NC(=O)[C@@H]3[C@H]4CC[C@H](O4)[C@@H]3C(=O)[O-])=C2)CC1	REAL300004496086	0	58	0.0	-85.94	432.67	10.49	-75.45
CC(C)[C@]1(C(=O)NC2=CC(CC[NH+]3CCC(C)CC3)=CC=C2)C[C@H]1C(=O)[O-]	REAL300004496087	0	59	0.0	-71.40	442.42	12.31	-59.09
CC1=CC(C(=O)[O-])=CC=C1CC(=O)NC1=CC=CC(CC[NH+]2CCC(C)CC2)=C1	REAL300004496088	0	59	0.0	-91.37	453.40	13.42	-77.95
CC1CC[NH+](CCC2=CC=CC(NC(=O)CC3=CC(C(=O)[O-])=CS3)=C2)CC1	REAL300004496089	0	53	0.0	-90.49	427.96	12.11	-78.38
CC1CC[NH+](CCC2=CC=CC(NC(=O)CC3=CC=C(C(=O)[O-])C(F)=C3)=C2)CC1	REAL300004496090	0	56	0.0	-94.92	440.95	12.99	-81.93
CC1CC[NH+](CCC2=CC=CC(NC(=O)[C@H]3[C@@H](C(=O)[O-])C3(C)C)=C2)CC1	REAL300004496091	0	56	0.0	-76.04	418.85	11.87	-64.17
CC1CC[NH+](CCC2=CC=CC(NC(=O)C34CCC(C(=O)[O-])(CC3)CC4)=C2)CC1	REAL300004496092	0	63	0.0	-80.71	455.34	13.18	-67.53
O=C([O-])C1CCC[N@H+](CC(=O)NC2=CC=C(Cl)C(CN3CCOCC3)=C2)C1	REAL300004496157	0	53	0.0	-52.26	409.65	6.93	-45.33
O=C([O-])C1CCC[N@@H+](CC(=O)NC2=CC=C(Cl)C(CN3CCOCC3)=C2)C1	REAL300004496157	1	53	0.0	-52.69	414.83	6.84	-45.85
CC1=CC=C(C[NH+]2CCCC2)C=C1NC(=O)C1=CC=C(C(=O)[O-])C=C1	REAL300004496190	0	47	0.0	-67.43	370.26	10.98	-56.45
CC1=CC=C(C[NH+]2CCCC2)C=C1NC(=O)C1=CC=CC(OCC(=O)[O-])=C1	REAL300004496191	0	51	0.0	-67.75	400.38	11.21	-56.54
CC1=CC=C(C[NH+]2CCCC2)C=C1NC(=O)C1=CC=CC(C(=O)[O-])=C1	REAL300004496192	0	47	0.0	-69.22	369.30	10.93	-58.29
CC1=CC=C(C[NH+]2CCCC2)C=C1NC(=O)C1=CC=C(C(=O)[O-])S1	REAL300004496193	0	44	0.0	-64.49	363.51	10.11	-54.38
CC1=CC=C(C[NH+]2CCCC2)C=C1NC(=O)C1=CC=CC(C(=O)[O-])=N1	REAL300004496194	0	46	0.0	-66.82	368.44	9.25	-57.57
CC1=CC=C(C[NH+]2CCCC2)C=C1NC(=O)CCC1=CC=C(C(=O)[O-])C=C1	REAL300004496195	0	53	0.0	-72.84	415.36	12.41	-60.43
CC1=CC=C(C[NH+]2CCCC2)C=C1NC(=O)C1=CC=NC(C(=O)[O-])=C1	REAL300004496196	0	46	0.0	-72.14	365.39	9.16	-62.98
CC1=CC=C(C[NH+]2CCCC2)C=C1NC(=O)C=CC1=CC=C(C(=O)[O-])C=C1	REAL300004496197	0	51	0.0	-71.67	403.79	12.12	-59.55
CC1=CC=C(C[NH+]2CCCC2)C=C1NC(=O)C1=CC(C(=O)[O-])=CC([N+](=O)[O-])=C1	REAL300004496198	0	49	0.0	-59.99	397.47	11.60	-48.39
CC1=CC=C(C[NH+]2CCCC2)C=C1NC(=O)C1=CC(C(=O)[O-])=CC([N+](=O)[O-])=C1	REAL300004496199	0	49	0.0	-59.99	397.47	11.60	-48.39
CC1=CC=C(C[NH+]2CCCC2)C=C1NC(=O)C1=CC=C(C(=O)[O-])O1	REAL300004496200	0	44	0.0	-62.99	355.65	9.34	-53.65
CC1=CC=C(C[NH+]2CCCC2)C=C1NC(=O)CCC1=CC=CC=C1C(=O)[O-]	REAL300004496201	0	53	0.0	-62.53	406.61	12.18	-50.35
CC1=CC=C(C[NH+]2CCCC2)C=C1NC(=O)C1=CC(C)=C(OCC(=O)[O-])C(C)=C1	REAL300004496202	0	57	0.0	-68.87	442.08	12.67	-56.20
CC1=CC=C(C[NH+]2CCCC2)C=C1NC(=O)CC1=CC=CC(C(=O)[O-])=C1	REAL300004496203	0	50	0.0	-68.04	393.98	11.59	-56.45
CC1=CC=C(C[NH+]2CCCC2)C=C1NC(=O)C1CCCC(C(=O)[O-])C1	REAL300004496204	0	53	0.0	-67.02	396.15	11.18	-55.84
CC1=CC=C(C[NH+]2CCCC2)C=C1NC(=O)C1=CC=C(C(=O)[O-])N=C1	REAL300004496205	0	46	0.0	-68.62	365.17	9.15	-59.47
CC1=CC=C(C[NH+]2CCCC2)C=C1NC(=O)C1=CC=C(C(=O)[O-])C=N1	REAL300004496206	0	46	0.0	-61.89	367.73	9.24	-52.65
CC1=CC=C(C[NH+]2CCCC2)C=C1NC(=O)CC(C)(C)CC(=O)[O-]	REAL300004496207	0	52	0.0	-61.53	378.45	10.35	-51.18
CC1=CC=C(C[NH+]2CCCC2)C=C1NC(=O)C1=CC=C(C(=O)[O-])C=C1F	REAL300004496208	0	47	0.0	-66.36	373.74	11.00	-55.36
CC1=CC=C(C[NH+]2CCCC2)C=C1NC(=O)C1=CN=C(C(=O)[O-])C=N1	REAL300004496209	0	45	0.0	-63.30	363.31	7.40	-55.90
CC1=CC=C(C[NH+]2CCCC2)C=C1NC(=O)[C@H]1CC[C@H](C(=O)[O-])CC1	REAL300004496210	0	53	0.0	-65.75	393.91	11.12	-54.63
CC1=CC=C(C[NH+]2CCCC2)C=C1NC(=O)C1CCC(C(=O)[O-])CC1	REAL300004496211	0	53	0.0	-65.15	388.67	11.00	-54.15
CC1=CC=C(C[NH+]2CCCC2)C=C1NC(=O)CC1=CC=C(C(=O)[O-])C=C1	REAL300004496212	0	50	0.0	-70.54	393.95	11.60	-58.94
CC1=CC=C(C[NH+]2CCCC2)C=C1NC(=O)CN1C=C(C(=O)[O-])N=N1	REAL300004496213	0	46	0.0	-72.03	372.09	7.65	-64.38
CC1=CC=C(C[NH+]2CCCC2)C=C1NC(=O)C1=CC=C(C(=O)[O-])C(C)=N1	REAL300004496214	0	49	0.0	-62.22	383.72	9.76	-52.46
CC1=CC=C(C[NH+]2CCCC2)C=C1NC(=O)C1=CC=C(C(=O)[O-])C=C1	REAL300004496215	0	47	0.0	-67.43	370.26	10.98	-56.45
CC1=CC=C(C[NH+]2CCCC2)C=C1NC(=O)[C@H]1CC[C@@H](C(=O)[O-])C1	REAL300004496216	0	50	0.0	-66.55	377.44	10.53	-56.02
CC1=CC=C(C[NH+]2CCCC2)C=C1NC(=O)C1=CC=CC(CC(=O)[O-])=C1	REAL300004496217	0	50	0.0	-64.63	391.49	11.70	-52.93
CC1=CC=C(C[NH+]2CCCC2)C=C1NC(=O)C1=C(CC(=O)[O-])OC=C1	REAL300004496218	0	47	0.0	-63.65	371.69	9.85	-53.80
CC1=COC(CC(=O)[O-])=C1C(=O)NC1=CC(C[NH+]2CCCC2)=CC=C1C	REAL300004496219	0	50	0.0	-59.38	399.62	10.51	-48.87
CC1=CC=C(C[NH+]2CCCC2)C=C1NC(=O)C1=CC(C(=O)[O-])=CC=N1	REAL300004496220	0	46	0.0	-64.10	366.82	9.22	-54.88
CC1=CC=C(C[NH+]2CCCC2)C=C1NC(=O)CC1CCC(C(=O)[O-])CC1	REAL300004496221	0	56	0.0	-64.04	406.65	11.69	-52.35
CC1=CC=C(C[NH+]2CCCC2)C=C1NC(=O)CC(C)(C)CC(=O)[O-]	REAL300004496222	0	52	0.0	-61.53	378.45	10.35	-51.18
CC1=CC=C(C[NH+]2CCCC2)C=C1NC(=O)CCCC(=O)[O-]	REAL300004496223	0	46	0.0	-63.54	356.10	9.53	-54.01
CC1=CC=C(C[NH+]2CCCC2)C=C1NC(=O)CC(C)CC(=O)[O-]	REAL300004496224	0	49	0.0	-62.59	368.70	9.97	-52.62
CC1=CC=C(C[NH+]2CCCC2)C=C1NC(=O)C1=CC=NC2=C(C(=O)[O-])C=NN21	REAL300004496225	0	49	0.0	-78.48	392.19	10.28	-68.20
CC1=CC=C(C[NH+]2CCCC2)C=C1NC(=O)C1=C(CC(=O)[O-])C2=CC=CC=C2N1	REAL300004496226	0	54	0.0	-71.59	421.36	11.64	-59.95
CC1=CC=C(C[NH+]2CCCC2)C=C1NC(=O)C1=NOC(C(=O)[O-])=C1	REAL300004496227	0	43	0.0	-58.84	350.09	8.50	-50.34
CC1=C(C(=O)NC2=CC(C[NH+]3CCCC3)=CC=C2C)C=C(C(=O)[O-])O1	REAL300004496228	0	47	0.0	-66.66	373.36	10.14	-56.52
CC1=C(C(=O)[O-])OC(C(=O)NC2=CC(C[NH+]3CCCC3)=CC=C2C)=C1	REAL300004496229	0	47	0.0	-63.65	374.67	9.96	-53.69
CC1=CC=C(C[NH+]2CCCC2)C=C1NC(=O)CN1C=C(C(=O)[O-])C=N1	REAL300004496230	0	47	0.0	-68.70	376.02	9.07	-59.63
CC1=CC=C(C[NH+]2CCCC2)C=C1NC(=O)C1=CC=C(C=CC(=O)[O-])O1	REAL300004496231	0	48	0.0	-67.01	389.87	10.57	-56.44
CC1=CC=C(C[NH+]2CCCC2)C=C1NC(=O)C1=CC=C(OCC(=O)[O-])C=C1	REAL300004496232	0	51	0.0	-66.93	401.27	11.26	-55.67
CC1=CC=C(C[NH+]2CCCC2)C=C1NC(=O)CCSCC(=O)[O-]	REAL300004496233	0	47	0.0	-63.51	379.13	10.11	-53.40
CC1=CC=C(C[NH+]2CCCC2)C=C1NC(=O)C1=CC=C(C(=O)[O-])C=N1	REAL300004496234	0	46	0.0	-61.89	367.73	9.24	-52.65
CC1=CC=C(C[NH+]2CCCC2)C=C1NC(=O)COCC(=O)[O-]	REAL300004496235	0	44	0.0	-64.90	348.22	8.68	-56.22
CC1=CC=C(C[NH+]2CCCC2)C=C1NC(=O)C1=CC(C(=O)[O-])=NN1C	REAL300004496236	0	47	0.0	-72.89	368.36	8.76	-64.13
CC1=CC=C(C[NH+]2CCCC2)C=C1NC(=O)[C@H]1C[C@@H](C)[C@H](C(=O)[O-])O1	REAL300004496237	0	51	0.0	-69.09	392.07	10.36	-58.73
CC1=CC=C(C[NH+]2CCCC2)C=C1NC(=O)C1=CC=C(CC(=O)[O-])C=C1	REAL300004496238	0	50	0.0	-64.27	392.44	11.76	-52.51
CC1=CC=C(C[NH+]2CCCC2)C=C1NC(=O)C1=CC=C(C=CC(=O)[O-])C=C1	REAL300004496239	0	51	0.0	-69.73	401.37	12.22	-57.51
CC1=CC=C(C[NH+]2CCCC2)C=C1NC(=O)C=CC1=CC(C(=O)[O-])=CO1	REAL300004496240	0	48	0.0	-66.58	388.34	10.39	-56.19
CC1=CC=C(C[NH+]2CCCC2)C=C1NC(=O)COCC1=C(C(=O)[O-])N=CO1	REAL300004496241	0	50	0.0	-70.82	402.07	6.56	-64.26
CC1=CC=C(C[NH+]2CCCC2)C=C1NC(=O)C=CC1=CC=C(C(=O)[O-])O1	REAL300004496242	0	48	0.0	-68.06	389.87	10.73	-57.33
CC1=CC=C(C[NH+]2CCCC2)C=C1NC(=O)[C@H]1CC[C@@H](C(=O)[O-])C1	REAL300004496243	0	50	0.0	-66.55	377.44	10.53	-56.02
CC1=CC=C(C[NH+]2CCCC2)C=C1NC(=O)C1=CC=C(C)C(C(=O)[O-])=C1	REAL300004496244	0	50	0.0	-68.76	385.86	11.50	-57.26
CC1=CC=C(C[NH+]2CCCC2)C=C1NC(=O)C1=CN=CC(C(=O)[O-])=C1	REAL300004496245	0	46	0.0	-64.02	365.49	9.18	-54.84
CC1=CC=C(C[NH+]2CCCC2)C=C1NC(=O)C1=CC(C(=O)[O-])=CN=C1C	REAL300004496246	0	49	0.0	-62.58	381.40	9.84	-52.74
CC1=CC=C(C[NH+]2CCCC2)C=C1NC(=O)CN1C=CC(C(=O)[O-])=N1	REAL300004496247	0	47	0.0	-75.59	375.37	9.09	-66.50
CC1=CC=C(C[NH+]2CCCC2)C=C1NC(=O)CCCN1C=CC(C(=O)[O-])=N1	REAL300004496248	0	53	0.0	-78.75	418.98	10.46	-68.29
CC1=CC=C(C[NH+]2CCCC2)C=C1NC(=O)[C@H]1CC[C@H]1C(=O)[O-]	REAL300004496249	0	47	0.0	-61.02	355.75	10.04	-50.98
CC1=CC=C(C[NH+]2CCCC2)C=C1NC(=O)[C@H]1CC[C@@H](CCC(=O)[O-])O1	REAL300004496250	0	54	0.0	-68.29	413.84	10.80	-57.49
CC1=CC=C(C[NH+]2CCCC2)C=C1NC(=O)CC[C@@H]1C[C@H](C(=O)[O-])CO1	REAL300004496251	0	54	0.0	-62.84	412.17	9.75	-53.09
CC1=CC=C(C[NH+]2CCCC2)C=C1NC(=O)[C@H]1CC[C@H]1C(=O)[O-]	REAL300004496252	0	47	0.0	-61.02	355.75	10.04	-50.98
CC1=CC=C(C[NH+]2CCCC2)C=C1NC(=O)[C@H]1C[C@H]1C(=O)[O-]	REAL300004496253	0	44	0.0	-61.34	340.12	9.95	-51.39
CC1=C(C(=O)NC2=CC(C[NH+]3CCCC3)=CC=C2C)OC(C(=O)[O-])=C1	REAL300004496254	0	47	0.0	-64.06	373.57	10.01	-54.05
CC1=CC=C(C[NH+]2CCCC2)C=C1NC(=O)[C@@H]1C2C=CC(CC2)[C@@H]1C(=O)[O-]	REAL300004496255	0	55	0.0	-47.36	392.40	12.16	-35.20
CCC(C(=O)[O-])C(=O)NC1=CC(C[NH+]2CCCC2)=CC=C1C	REAL300004496256	0	46	0.0	-56.25	348.27	9.57	-46.68
CC1=CC=C(C[NH+]2CCCC2)C=C1NC(=O)C(C(=O)[O-])C(C)C	REAL300004496257	0	49	0.0	-57.53	371.11	9.98	-47.55
CC1=CC=C(C[NH+]2CCCC2)C=C1NC(=O)[C@H]1CCCC[C@H]1C(=O)[O-]	REAL300004496258	0	53	0.0	-60.68	385.62	11.40	-49.28
CC1=CC=C(C[NH+]2CCCC2)C=C1NC(=O)CN1CCCC(C(=O)[O-])C1	REAL300004496259	1	55	0.0	-65.17	408.45	8.96	-56.21
CC1=CC=C(C[NH+]2CCCC2)C=C1NC(=O)[C@@H]1C[C@H]1C(=O)[O-]	REAL300004496260	0	44	0.0	-61.31	346.23	9.50	-51.81
CC1=CC=C(C[NH+]2CCCC2)C=C1NC(=O)C1=C(CC(=O)[O-])C2=CC=CC=C2N1	REAL300004496261	0	54	0.0	-71.59	421.36	11.64	-59.95
CC1=CC=C(C[NH+]2CCCC2)C=C1NC(=O)CN1C=C(C(=O)[O-])C2=CC=CC=C21	REAL300004496262	0	54	0.0	-78.39	427.32	13.06	-65.33
CC1=CC=C(C[NH+]2CCCC2)C=C1NC(=O)C1CC2(CC2C(=O)[O-])C1	REAL300004496263	0	51	0.0	-64.52	392.66	11.34	-53.18
CC1=CC=C(C[NH+]2CCCC2)C=C1NC(=O)[C@H]1C[C@@H](C(=O)[O-])C1	REAL300004496264	0	47	0.0	-68.92	360.96	9.92	-59.00
CC1=CC=C(C[NH+]2CCCC2)C=C1NC(=O)[C@H]1C[C@]1(C(=O)[O-])C(C)C	REAL300004496265	0	53	0.0	-61.49	397.20	11.96	-49.53
CC1=CC=C(C[NH+]2CCCC2)C=C1NC(=O)C1=CC(C(=O)[O-])=CC=C1C	REAL300004496266	0	50	0.0	-65.82	384.96	11.60	-54.22
CC1=CC=C(C[NH+]2CCCC2)C=C1NC(=O)C1CC(C)(C(=O)[O-])C1	REAL300004496267	0	50	0.0	-63.55	374.36	10.19	-53.36
CC1=CC=C(C[NH+]2CCCC2)C=C1NC(=O)C1=CC(C(=O)[O-])=NN1	REAL300004496268	0	44	0.0	-69.35	354.20	7.40	-61.95
CC1=CC=C(C[NH+]2CCCC2)C=C1NC(=O)C1=NNC(C(=O)[O-])=C1	REAL300004496268	1	44	0.0	-59.71	354.30	7.28	-52.43
CC1=CC=C(C[NH+]2CCCC2)C=C1NC(=O)C1=CN=CC(C(=O)[O-])=C1C	REAL300004496269	0	49	0.0	-64.32	374.81	9.71	-54.61
CCCC(C(=O)[O-])C(=O)NC1=CC(C[NH+]2CCCC2)=CC=C1C	REAL300004496270	0	49	0.0	-54.49	371.24	10.19	-44.30
CC1=CC=C(C[NH+]2CCCC2)C=C1NC(=O)C1=CC=C(C(=O)[O-])C=C1C	REAL300004496271	0	50	0.0	-68.42	385.94	11.65	-56.77
CC1=CC=C(C[NH+]2CCCC2)C=C1NC(=O)C1=CC=C(C(=O)[O-])C=C1Cl	REAL300004496272	0	47	0.0	-65.80	381.70	11.44	-54.36
CC1=CC=C(C[NH+]2CCCC2)C=C1NC(=O)C1CC2(CC(C(=O)[O-])C2)C1	REAL300004496273	0	54	0.0	-67.37	410.25	11.79	-55.58
COC1=CC(C(=O)[O-])=NC(C(=O)NC2=CC(C[NH+]3CCCC3)=CC=C2C)=C1	REAL300004496274	0	50	0.0	-63.28	397.07	8.52	-54.76
CC1=CC=C(C[NH+]2CCCC2)C=C1NC(=O)C1=CC=C(C(=O)[O-])N1C	REAL300004496275	0	48	0.0	-64.48	368.09	10.31	-54.17
CC1=CC=C(C[NH+]2CCCC2)C=C1NC(=O)C1=CC=C(CCC(=O)[O-])C=C1	REAL300004496276	0	53	0.0	-65.79	412.88	12.51	-53.28
CC1=CC=C(C[NH+]2CCCC2)C=C1NC(=O)CC1(CC(=O)[O-])CC1	REAL300004496277	0	50	0.0	-60.08	380.53	10.70	-49.38
CC1=CC=C(C[NH+]2CCCC2)C=C1NC(=O)C1CC2(C1)C(C(=O)[O-])C2(F)F	REAL300004496278	0	51	0.0	-63.72	403.37	11.42	-52.30
CC1=CC=C(C[NH+]2CCCC2)C=C1NC(=O)C1=CSC(C(=O)[O-])=N1	REAL300004496279	0	43	0.0	-62.44	359.01	8.07	-54.37
COC(C(=O)[O-])C(=O)NC1=CC(C[NH+]2CCCC2)=CC=C1C	REAL300004496280	0	44	0.0	-57.65	345.53	8.60	-49.05
CC1=CC=C(C[NH+]2CCCC2)C=C1NC(=O)[C@@]1(C)C[C@H]1C(=O)[O-]	REAL300004496281	0	47	0.0	-58.60	365.70	9.87	-48.73
CC1=C(C(=O)NC2=CC(C[NH+]3CCCC3)=CC=C2C)C=C(C(=O)[O-])S1	REAL300004496282	0	47	0.0	-64.95	379.59	10.83	-54.12
CC1=CC=C(C[NH+]2CCCC2)C=C1NC(=O)C1=CC2=C(C(=O)[O-])C=CC=C2S1	REAL300004496283	0	50	0.0	-71.13	404.39	12.22	-58.91
CC1=CC=C(C[NH+]2CCCC2)C=C1NC(=O)CCC1=CC=CN=C1C(=O)[O-]	REAL300004496284	0	52	0.0	-69.09	403.93	10.44	-58.65
CC1=CC=C(C[NH+]2CCCC2)C=C1NC(=O)/C=C/C1=CC=C(C(=O)[O-])C=C1	REAL300004496285	0	51	0.0	-72.84	403.72	12.12	-60.72
CC1=CC=C(C[NH+]2CCCC2)C=C1NC(=O)C1=CC2=C(N1)C(C(=O)[O-])=CS2	REAL300004496286	0	48	0.0	-65.68	394.40	9.95	-55.73
CC1=CC=C(C[NH+]2CCCC2)C=C1NC(=O)C1=CC2=C(C=C(C(=O)[O-])S2)N1	REAL300004496287	0	48	0.0	-70.39	394.59	10.09	-60.30
CC1=CC=C(C[NH+]2CCCC2)C=C1NC(=O)C1=CC2=C(N1)C(C(=O)[O-])=CO2	REAL300004496288	0	48	0.0	-65.96	385.75	9.09	-56.87
CC1=CC=C(C[NH+]2CCCC2)C=C1NC(=O)C1=CC=CC(C(=O)[O-])=C1C	REAL300004496289	0	50	0.0	-69.84	379.18	11.51	-58.33
CC1=CC=C(C[NH+]2CCCC2)C=C1NC(=O)C=CC1=CC=C(C(=O)[O-])N=C1	REAL300004496290	0	50	0.0	-73.93	399.57	10.34	-63.59
CC1=CC=C(C[NH+]2CCCC2)C=C1NC(=O)C1=CC(C(=O)[O-])=CS1	REAL300004496291	0	44	0.0	-69.04	362.45	9.95	-59.09
CC1=CC=C(C[NH+]2CCCC2)C=C1NC(=O)[C@@H]1[C@H]2CC[C@H](O2)[C@@H]1C(=O)[O-]	REAL300004496292	0	52	0.0	-53.90	387.76	9.35	-44.55
CC1=CC=C(C[NH+]2CCCC2)C=C1NC(=O)C1=CC=CC2=C(C(=O)[O-])C=CC=C12	REAL300004496293	0	53	0.0	-73.40	404.88	13.01	-60.39
CC1=CC=C(C[NH+]2CCCC2)C=C1NC(=O)[C@@]1(C(C)C)C[C@H]1C(=O)[O-]	REAL300004496294	0	53	0.0	-58.56	400.92	11.01	-47.55
CC1=CC=C(C[NH+]2CCCC2)C=C1NC(=O)CC1=CC=C(C(=O)[O-])C=C1C	REAL300004496295	0	53	0.0	-71.87	411.71	12.12	-59.75
CC1=CC=C(C[NH+]2CCCC2)C=C1NC(=O)CC1=CC(C(=O)[O-])=CS1	REAL300004496296	0	47	0.0	-68.13	386.55	10.80	-57.33
CC1=CC=C(C[NH+]2CCCC2)C=C1NC(=O)CC1=CC=C(C(=O)[O-])C(F)=C1	REAL300004496297	0	50	0.0	-73.37	398.51	11.64	-61.73
CC1=CC=C(C[NH+]2CCCC2)C=C1NC(=O)[C@H]1[C@@H](C(=O)[O-])C1(C)C	REAL300004496298	0	50	0.0	-65.04	376.93	10.52	-54.52
CC1=CC=C(C[NH+]2CCCC2)C=C1NC(=O)C1=C2CCCCC2=C(C(=O)[O-])S1	REAL300004496299	0	54	0.0	-67.31	419.32	12.52	-54.79
CC[NH+]1CCN(C2=CC=CC(NC(=O)C3=CC=C(C(=O)[O-])C=C3)=C2)CC1	REAL300004496300	0	49	0.0	-73.45	378.70	8.85	-64.60
CC[NH+]1CCN(C2=CC=CC(NC(=O)C3=CC=CC(OCC(=O)[O-])=C3)=C2)CC1	REAL300004496301	0	53	0.0	-76.65	409.80	9.12	-67.53
CC[NH+]1CCN(C2=CC=CC(NC(=O)C3=CC=CC(C(=O)[O-])=C3)=C2)CC1	REAL300004496302	0	49	0.0	-79.19	378.72	8.84	-70.35
CC[NH+]1CCN(C2=CC=CC(NC(=O)C3=CC=C(C(=O)[O-])S3)=C2)CC1	REAL300004496303	0	46	0.0	-69.68	373.00	8.01	-61.67
CC[NH+]1CCN(C2=CC=CC(NC(=O)C3=CC=CC(C(=O)[O-])=N3)=C2)CC1	REAL300004496304	0	48	0.0	-72.12	376.83	7.12	-65.00
CC[NH+]1CCN(C2=CC=CC(NC(=O)CCC3=CC=C(C(=O)[O-])C=C3)=C2)CC1	REAL300004496305	0	55	0.0	-82.84	425.06	10.32	-72.52
CC[NH+]1CCN(C2=CC=CC(NC(=O)C3=CC=NC(C(=O)[O-])=C3)=C2)CC1	REAL300004496306	0	48	0.0	-81.27	374.81	7.07	-74.20
CC[NH+]1CCN(C2=CC=CC(NC(=O)C=CC3=CC=C(C(=O)[O-])C=C3)=C2)CC1	REAL300004496307	0	53	0.0	-77.70	413.21	10.03	-67.67
CC[NH+]1CCN(C2=CC=CC(NC(=O)C3=CC(C(=O)[O-])=CC([N+](=O)[O-])=C3)=C2)CC1	REAL300004496308	0	51	0.0	-65.05	406.88	9.51	-55.54
CC[NH+]1CCN(C2=CC=CC(NC(=O)C3=CC(C(=O)[O-])=CC([N+](=O)[O-])=C3)=C2)CC1	REAL300004496309	0	51	0.0	-65.05	406.88	9.51	-55.54
CC[NH+]1CCN(C2=CC=CC(NC(=O)C3=CC=C(C(=O)[O-])O3)=C2)CC1	REAL300004496310	0	46	0.0	-68.19	365.14	7.24	-60.95
CC[NH+]1CCN(C2=CC=CC(NC(=O)CCC3=CC=CC=C3C(=O)[O-])=C2)CC1	REAL300004496311	0	55	0.0	-81.60	416.58	10.06	-71.54
CC[NH+]1CCN(C2=CC=CC(NC(=O)CC3=CC=CC(C(=O)[O-])=C3)=C2)CC1	REAL300004496312	0	52	0.0	-90.04	403.39	9.51	-80.53
CC[NH+]1CCN(C2=CC=CC(NC(=O)C3(C(=O)[O-])CC3)=C2)CC1	REAL300004496313	0	46	0.0	-64.03	351.53	7.37	-56.66
CC[NH+]1CCN(C2=CC=CC(NC(=O)C3(C(=O)[O-])CC3)=C2)CC1	REAL300004496314	0	46	0.0	-64.03	351.53	7.37	-56.66
CC[NH+]1CCN(C2=CC=CC(NC(=O)C3CCCC(C(=O)[O-])C3)=C2)CC1	REAL300004496315	0	55	0.0	-89.30	398.37	8.90	-80.40
CC[NH+]1CCN(C2=CC=CC(NC(=O)C3=CC=C(C(=O)[O-])N=C3)=C2)CC1	REAL300004496316	0	48	0.0	-74.52	374.59	7.06	-67.46
CC[NH+]1CCN(C2=CC=CC(NC(=O)C3=CC=C(C(=O)[O-])C=N3)=C2)CC1	REAL300004496317	0	48	0.0	-67.22	376.11	7.11	-60.11
CC[NH+]1CCN(C2=CC=CC(NC(=O)CC(C)(C)CC(=O)[O-])=C2)CC1	REAL300004496318	0	54	0.0	-78.60	388.15	8.26	-70.34
CC[NH+]1CCN(C2=CC=CC(NC(=O)C3=CC=C(C(=O)[O-])C=C3F)=C2)CC1	REAL300004496319	0	49	0.0	-72.35	383.23	8.91	-63.44
CC[NH+]1CCN(C2=CC=CC(NC(=O)C3=CN=C(C(=O)[O-])C=N3)=C2)CC1	REAL300004496320	0	47	0.0	-68.38	371.69	5.25	-63.13
CC[NH+]1CCN(C2=CC=CC(NC(=O)[C@H]3CC[C@H](C(=O)[O-])CC3)=C2)CC1	REAL300004496321	0	55	0.0	-77.18	404.06	9.04	-68.14
CC[NH+]1CCN(C2=CC=CC(NC(=O)C3CCC(C(=O)[O-])CC3)=C2)CC1	REAL300004496322	0	55	0.0	-77.60	404.65	9.07	-68.53
CC[NH+]1CCN(C2=CC=CC(NC(=O)CC3=CC=C(C(=O)[O-])C=C3)=C2)CC1	REAL300004496323	0	52	0.0	-90.07	403.66	9.51	-80.56
CC[NH+]1CCN(C2=CC=CC(NC(=O)CN3C=C(C(=O)[O-])N=N3)=C2)CC1	REAL300004496324	0	48	0.0	-90.76	380.54	5.51	-85.25
CC[NH+]1CCN(C2=CC=CC(NC(=O)C3=CC=C(C(=O)[O-])C(C)=N3)=C2)CC1	REAL300004496325	0	51	0.0	-69.06	391.67	7.58	-61.48
CC[NH+]1CCN(C2=CC=CC(NC(=O)C3=CC=C(C(=O)[O-])C=C3)=C2)CC1	REAL300004496326	0	49	0.0	-73.45	378.70	8.85	-64.60
CC[NH+]1CCN(C2=CC=CC(NC(=O)[C@H]3CC[C@@H](C(=O)[O-])C3)=C2)CC1	REAL300004496327	0	52	0.0	-86.34	386.37	8.41	-77.93
CC[NH+]1CCN(C2=CC=CC(NC(=O)C3=CC=CC(CC(=O)[O-])=C3)=C2)CC1	REAL300004496328	0	52	0.0	-73.77	400.90	9.61	-64.16
CC[NH+]1CCN(C2=CC=CC(NC(=O)C3=C(CC(=O)[O-])OC=C3)=C2)CC1	REAL300004496329	0	49	0.0	-74.10	380.95	7.71	-66.39
CC[NH+]1CCN(C2=CC=CC(NC(=O)C3=C(CC(=O)[O-])OC=C3C)=C2)CC1	REAL300004496330	0	52	0.0	-66.60	408.01	8.38	-58.22
CC[NH+]1CCN(C2=CC=CC(NC(=O)C3=CC(C(=O)[O-])=CC=N3)=C2)CC1	REAL300004496331	0	48	0.0	-70.82	376.31	7.12	-63.70
CC[NH+]1CCN(C2=CC=CC(NC(=O)C34CC(C(=O)[O-])(C3)C4)=C2)CC1	REAL300004496332	0	50	0.0	-75.73	382.18	8.40	-67.33
CC[NH+]1CCN(C2=CC=CC(NC(=O)C3(C(=O)[O-])CCC3)=C2)CC1	REAL300004496333	0	49	0.0	-64.69	365.23	7.76	-56.93
CC[NH+]1CCN(C2=CC=CC(NC(=O)C(C)(C)C(=O)[O-])=C2)CC1	REAL300004496334	0	48	0.0	-84.98	358.79	7.96	-77.02
CC[NH+]1CCN(C2=CC=CC(NC(=O)CC3CCC(C(=O)[O-])CC3)=C2)CC1	REAL300004496335	0	58	0.0	-85.35	423.80	9.76	-75.59
CC[NH+]1CCN(C2=CC=CC(NC(=O)C34CCC(C(=O)[O-])(CC3)C4)=C2)CC1	REAL300004496336	0	56	0.0	-78.26	412.46	9.19	-69.07
CC[NH+]1CCN(C2=CC=CC(NC(=O)C34CCC(C(=O)[O-])(CC3)CC4)=C2)CC1	REAL300004496337	0	59	0.0	-79.32	422.63	9.72	-69.60
CC[NH+]1CCN(C2=CC=CC(NC(=O)CC(C)(C)CC(=O)[O-])=C2)CC1	REAL300004496338	0	54	0.0	-78.60	388.15	8.26	-70.34
CC[NH+]1CCN(C2=CC=CC(NC(=O)CCCC(=O)[O-])=C2)CC1	REAL300004496339	0	48	0.0	-82.88	365.80	7.44	-75.44
CC[NH+]1CCN(C2=CC=CC(NC(=O)CC(C)CC(=O)[O-])=C2)CC1	REAL300004496340	0	51	0.0	-81.11	378.40	7.88	-73.23
CC[NH+]1CCN(C2=CC=CC(NC(=O)C3=CC=NC4=C(C(=O)[O-])C=NN43)=C2)CC1	REAL300004496341	0	51	0.0	-82.21	400.58	8.15	-74.06
CC[NH+]1CCN(C2=CC=CC(NC(=O)C3=NOC(C(=O)[O-])=C3)=C2)CC1	REAL300004496342	0	45	0.0	-64.21	359.58	6.41	-57.80
CC[NH+]1CCN(C2=CC=CC(NC(=O)C3(C(=O)[O-])CCCC3)=C2)CC1	REAL300004496343	0	52	0.0	-71.60	383.18	8.43	-63.17
CC[NH+]1CCN(C2=CC=CC(NC(=O)C3=C(C)OC(C(=O)[O-])=C3)=C2)CC1	REAL300004496344	0	49	0.0	-71.39	381.86	7.99	-63.40
CC[NH+]1CCN(C2=CC=CC(NC(=O)C3=CC(C)=C(C(=O)[O-])O3)=C2)CC1	REAL300004496345	0	49	0.0	-68.85	383.05	7.82	-61.03
CC[NH+]1CCN(C2=CC=CC(NC(=O)CN3C=C(C(=O)[O-])C=N3)=C2)CC1	REAL300004496346	0	49	0.0	-87.21	385.47	6.99	-80.22
CC[NH+]1CCN(C2=CC=CC(NC(=O)C3=CC=C(C=CC(=O)[O-])O3)=C2)CC1	REAL300004496347	0	50	0.0	-72.05	398.25	8.43	-63.62
CC[NH+]1CCN(C2=CC=CC(NC(=O)C3(C(=O)[O-])CC4(CCC4)C3)=C2)CC1	REAL300004496348	0	56	0.0	-68.91	410.38	9.51	-59.40
CC[NH+]1CCN(C2=CC=CC(NC(=O)C3=CC=C(OCC(=O)[O-])C=C3)=C2)CC1	REAL300004496349	0	53	0.0	-73.66	409.50	9.07	-64.59
CC[NH+]1CCN(C2=CC=CC(NC(=O)CCSCC(=O)[O-])=C2)CC1	REAL300004496350	0	49	0.0	-76.74	388.83	8.02	-68.72
CC[NH+]1CCN(C2=CC=CC(NC(=O)C3=CC=C(C(=O)[O-])C=N3)=C2)CC1	REAL300004496351	0	48	0.0	-67.22	376.11	7.11	-60.11
CC[NH+]1CCN(C2=CC=CC(NC(=O)COCC(=O)[O-])=C2)CC1	REAL300004496352	0	46	0.0	-85.58	357.92	6.61	-78.97
CC[NH+]1CCN(C2=CC=CC(NC(=O)C3=CC(C(=O)[O-])=NN3C)=C2)CC1	REAL300004496353	0	49	0.0	-85.77	379.04	6.68	-79.09
CC[NH+]1CCN(C2=CC=CC(NC(=O)[C@H]3C[C@@H](C)[C@H](C(=O)[O-])O3)=C2)CC1	REAL300004496354	0	53	0.0	-86.19	401.23	8.25	-77.94
CC[NH+]1CCN(C2=CC=CC(NC(=O)C(C)(C)CCC(=O)[O-])=C2)CC1	REAL300004496355	0	54	0.0	-84.39	397.00	8.38	-76.01
CC[NH+]1CCN(C2=CC=CC(NC(=O)C3=CC=C(CC(=O)[O-])C=C3)=C2)CC1	REAL300004496356	0	52	0.0	-70.75	400.90	9.62	-61.13
CC[NH+]1CCN(C2=CC=CC(NC(=O)C3=CC=C(C=CC(=O)[O-])C=C3)=C2)CC1	REAL300004496357	0	53	0.0	-75.36	410.79	10.15	-65.21
CC[NH+]1CCN(C2=CC=CC(NC(=O)C=CC3=CC(C(=O)[O-])=CO3)=C2)CC1	REAL300004496358	0	50	0.0	-73.39	397.77	8.30	-65.09
CC[NH+]1CCN(C2=CC=CC(NC(=O)C3=CC=CC=C3CCC(=O)[O-])=C2)CC1	REAL300004496359	0	55	0.0	-88.00	413.67	10.33	-77.67
CC[NH+]1CCN(C2=CC=CC(NC(=O)COCC3=C(C(=O)[O-])N=CO3)=C2)CC1	REAL300004496360	0	52	0.0	-89.98	411.78	4.50	-85.48
CC[NH+]1CCN(C2=CC=CC(NC(=O)C=CC3=CC=C(C(=O)[O-])O3)=C2)CC1	REAL300004496361	0	50	0.0	-73.66	399.30	8.66	-65.00
CC[NH+]1CCN(C2=CC=CC(NC(=O)[C@H]3CC[C@@H](C(=O)[O-])C3)=C2)CC1	REAL300004496362	0	52	0.0	-86.34	386.37	8.41	-77.93
CC[NH+]1CCN(C2=CC=CC(NC(=O)C3=CC=C(C)C(C(=O)[O-])=C3)=C2)CC1	REAL300004496363	0	52	0.0	-78.33	394.50	9.37	-68.96
CC[NH+]1CCN(C2=CC=CC(NC(=O)C3=CN=CC(C(=O)[O-])=C3)=C2)CC1	REAL300004496364	0	48	0.0	-72.36	373.88	7.05	-65.31
CC[NH+]1CCN(C2=CC=CC(NC(=O)C3=CC(C(=O)[O-])=CN=C3C)=C2)CC1	REAL300004496365	0	51	0.0	-67.18	389.99	7.71	-59.47
CC[NH+]1CCN(C2=CC=CC(NC(=O)CN3C=CC(C(=O)[O-])=N3)=C2)CC1	REAL300004496366	0	49	0.0	-96.72	384.80	7.01	-89.71
CC[NH+]1CCN(C2=CC=CC(NC(=O)CCCN3C=CC(C(=O)[O-])=N3)=C2)CC1	REAL300004496367	0	55	0.0	-100.14	428.68	8.37	-91.77
CC[NH+]1CCN(C2=CC=CC(NC(=O)[C@H]3CC[C@H]3C(=O)[O-])=C2)CC1	REAL300004496368	0	49	0.0	-74.37	365.66	7.85	-66.52
CC[NH+]1CCN(C2=CC=CC(NC(=O)[C@H]3CC[C@@H](CCC(=O)[O-])O3)=C2)CC1	REAL300004496369	0	56	0.0	-88.25	421.92	8.63	-79.62
CC[NH+]1CCN(C2=CC=CC(NC(=O)CC[C@@H]3C[C@H](C(=O)[O-])CO3)=C2)CC1	REAL300004496370	0	56	0.0	-74.31	421.79	7.63	-66.68
CC[NH+]1CCN(C2=CC=CC(NC(=O)[C@H]3CC[C@H]3C(=O)[O-])=C2)CC1	REAL300004496371	0	49	0.0	-74.37	365.66	7.85	-66.52
CC[NH+]1CCN(C2=CC=CC(NC(=O)[C@H]3C[C@H]3C(=O)[O-])=C2)CC1	REAL300004496372	0	46	0.0	-89.14	351.01	8.21	-80.93
CC[NH+]1CCN(C2=CC=CC(NC(=O)C3=C(C)C=C(C(=O)[O-])O3)=C2)CC1	REAL300004496373	0	49	0.0	-69.11	382.44	7.88	-61.23
CC[NH+]1CCN(C2=CC=CC(NC(=O)[C@@H]3C4C=CC(CC4)[C@@H]3C(=O)[O-])=C2)CC1	REAL300004496374	0	57	0.0	-72.33	410.24	9.92	-62.41
CCC(C(=O)[O-])C(=O)NC1=CC=CC(N2CC[NH+](CC)CC2)=C1	REAL300004496375	0	48	0.0	-68.19	358.01	7.45	-60.74
CC[NH+]1CCN(C2=CC=CC(NC(=O)C(C(=O)[O-])C(C)C)=C2)CC1	REAL300004496376	0	51	0.0	-67.62	371.04	7.90	-59.72
CC[NH+]1CCN(C2=CC=CC(NC(=O)[C@H]3CCCC[C@H]3C(=O)[O-])=C2)CC1	REAL300004496377	0	55	0.0	-82.57	392.63	9.47	-73.10
CC[NH+]1CCN(C2=CC=CC(NC(=O)CN3CCCC(C(=O)[O-])C3)=C2)CC1	REAL300004496378	1	57	0.0	-76.77	418.17	6.87	-69.90
CC[NH+]1CCN(C2=CC=CC(NC(=O)[C@@H]3C[C@H]3C(=O)[O-])=C2)CC1	REAL300004496379	0	46	0.0	-77.06	355.83	7.38	-69.68
CC[NH+]1CCN(C2=CC=CC(NC(=O)C3(C(=O)[O-])CC3C3=CC=CC=C3)=C2)CC1	REAL300004496380	0	56	0.0	-63.88	418.79	10.63	-53.25
CC[NH+]1CCN(C2=CC=CC(NC(=O)C3CC4(CC4C(=O)[O-])C3)=C2)CC1	REAL300004496381	0	53	0.0	-72.94	401.14	9.20	-63.74
CC[NH+]1CCN(C2=CC=CC(NC(=O)[C@H]3C[C@@H](C(=O)[O-])C3)=C2)CC1	REAL300004496382	0	49	0.0	-81.51	371.12	7.83	-73.68
CC[NH+]1CCN(C2=CC=CC(NC(=O)[C@H]3C[C@]3(C(=O)[O-])C(C)C)=C2)CC1	REAL300004496383	0	55	0.0	-92.04	407.31	9.84	-82.20
CC[NH+]1CCN(C2=CC=CC(NC(=O)C3=CC(C(=O)[O-])=CC=C3C)=C2)CC1	REAL300004496384	0	52	0.0	-71.09	394.68	9.47	-61.62
CC[NH+]1CCN(C2=CC=CC(NC(=O)C3CC(C)(C(=O)[O-])C3)=C2)CC1	REAL300004496385	0	52	0.0	-72.89	388.16	8.25	-64.64
CC[NH+]1CCN(C2=CC=CC(NC(=O)C3=C(C(=O)[O-])SC=C3)=C2)CC1	REAL300004496386	0	46	0.0	-90.08	366.09	8.69	-81.39
CC[NH+]1CCN(C2=CC=CC(NC(=O)C3=CC(C(=O)[O-])=NN3)=C2)CC1	REAL300004496387	0	46	0.0	-76.01	362.58	5.27	-70.74
CC[NH+]1CCN(C2=CC=CC(NC(=O)C3=NNC(C(=O)[O-])=C3)=C2)CC1	REAL300004496387	1	46	0.0	-65.84	363.79	5.20	-60.64
CC[NH+]1CCN(C2=CC=CC(NC(=O)C3=CN=CC(C(=O)[O-])=C3C)=C2)CC1	REAL300004496388	0	51	0.0	-70.40	384.54	7.61	-62.79
CCCC(C(=O)[O-])C(=O)NC1=CC=CC(N2CC[NH+](CC)CC2)=C1	REAL300004496389	0	51	0.0	-68.34	379.53	8.22	-60.12
CC[NH+]1CCN(C2=CC=CC(NC(=O)C3=CC=C(C(=O)[O-])C=C3C)=C2)CC1	REAL300004496390	0	52	0.0	-73.78	394.54	9.53	-64.25
CC[NH+]1CCN(C2=CC=CC(NC(=O)C3=CC=C(C(=O)[O-])C=C3Cl)=C2)CC1	REAL300004496391	0	49	0.0	-71.29	391.19	9.34	-61.95
CC[NH+]1CCN(C2=CC=CC(NC(=O)C3CC4(CC(C(=O)[O-])C4)C3)=C2)CC1	REAL300004496392	0	56	0.0	-75.16	419.16	9.66	-65.50
CC[NH+]1CCN(C2=CC=CC(NC(=O)C3=CC(OC)=CC(C(=O)[O-])=N3)=C2)CC1	REAL300004496393	0	52	0.0	-68.98	406.56	6.44	-62.54
CC[NH+]1CCN(C2=CC=CC(NC(=O)C3=CC=C(C(=O)[O-])N3C)=C2)CC1	REAL300004496394	0	50	0.0	-77.54	380.86	8.00	-69.54
CC[NH+]1CCN(C2=CC=CC(NC(=O)C3(C(=O)[O-])CC=CC3)=C2)CC1	REAL300004496395	0	50	0.0	-65.71	375.42	8.33	-57.38
CC[NH+]1CCN(C2=CC=CC(NC(=O)C3=CC=C(CCC(=O)[O-])C=C3)=C2)CC1	REAL300004496396	0	55	0.0	-72.44	422.29	10.42	-62.02
CC[NH+]1CCN(C2=CC=CC(NC(=O)C3=NNC(C)=C3C(=O)[O-])=C2)CC1	REAL300004496397	0	49	0.0	-77.06	376.10	6.64	-70.42
CC[NH+]1CCN(C2=CC=CC(NC(=O)CC3(CC(=O)[O-])CC3)=C2)CC1	REAL300004496398	0	52	0.0	-71.24	389.62	8.60	-62.64
CC[NH+]1CCN(C2=CC=CC(NC(=O)C3CC4(C3)C(C(=O)[O-])C4(F)F)=C2)CC1	REAL300004496399	0	53	0.0	-78.58	413.07	9.33	-69.25
CC[NH+]1CCN(C2=CC=CC(NC(=O)C3=CSC(C(=O)[O-])=N3)=C2)CC1	REAL300004496400	0	45	0.0	-67.85	368.38	5.99	-61.86
CC[NH+]1CCN(C2=CC=CC(NC(=O)C(OC)C(=O)[O-])=C2)CC1	REAL300004496401	0	46	0.0	-73.00	355.32	6.46	-66.54
CC[NH+]1CCN(C2=CC=CC(NC(=O)[C@@]3(C)C[C@H]3C(=O)[O-])=C2)CC1	REAL300004496402	0	49	0.0	-80.14	372.23	7.98	-72.16
CC[NH+]1CCN(C2=CC=CC(NC(=O)C3=C(C)SC(C(=O)[O-])=C3)=C2)CC1	REAL300004496403	0	49	0.0	-70.24	387.98	8.70	-61.54
CC[NH+]1CCN(C2=CC=CC(NC(=O)C3=C(F)C=CC(C(=O)[O-])=C3C)=C2)CC1	REAL300004496404	0	52	0.0	-72.75	406.98	9.24	-63.51
CC[NH+]1CCN(C2=CC=CC(NC(=O)CCC3=CC=CN=C3C(=O)[O-])=C2)CC1	REAL300004496405	0	54	0.0	-85.86	412.58	8.29	-77.57
CC[NH+]1CCN(C2=CC=CC(NC(=O)C34CC(C(=O)[O-])(C3)CO4)=C2)CC1	REAL300004496406	0	51	0.0	-72.39	389.01	6.41	-65.98
CC[NH+]1CCN(C2=CC=CC(NC(=O)C(C)C(=O)[O-])=C2)CC1	REAL300004496407	0	45	0.0	-83.18	339.79	7.36	-75.82
CC[NH+]1CCN(C2=CC=CC(NC(=O)/C=C/C3=CC=C(C(=O)[O-])C=C3)=C2)CC1	REAL300004496408	0	53	0.0	-77.72	413.22	10.03	-67.69
CC[NH+]1CCN(C2=CC=CC(NC(=O)C3(C(=O)[O-])CC3C)=C2)CC1	REAL300004496409	0	49	0.0	-67.45	369.97	7.98	-59.47
CC[NH+]1CCN(C2=CC=CC(NC(=O)C3(C(=O)[O-])CC4(CCC4)C3)=C2)CC1	REAL300004496410	0	56	0.0	-68.91	410.38	9.51	-59.40
CC[NH+]1CCN(C2=CC=CC(NC(=O)C3=C(C(=O)[O-])C=NN3C)=C2)CC1	REAL300004496411	0	49	0.0	-86.74	373.39	7.43	-79.31
CC[NH+]1CCN(C2=CC=CC(NC(=O)C3=CC4=C(N3)C(C(=O)[O-])=CS4)=C2)CC1	REAL300004496412	0	50	0.0	-71.12	403.88	7.86	-63.26
CC[NH+]1CCN(C2=CC=CC(NC(=O)C3=CC4=C(C=C(C(=O)[O-])S4)N3)=C2)CC1	REAL300004496413	0	50	0.0	-75.17	403.56	7.97	-67.20
CC[NH+]1CCN(C2=CC=CC(NC(=O)C3=CC4=C(N3)C(C(=O)[O-])=CO4)=C2)CC1	REAL300004496414	0	50	0.0	-71.65	394.74	6.96	-64.69
CC[NH+]1CCN(C2=CC=CC(NC(=O)C3=CC=CC(C(=O)[O-])=C3C)=C2)CC1	REAL300004496415	0	52	0.0	-83.13	389.38	9.34	-73.79
CC[NH+]1CCN(C2=CC=CC(NC(=O)C=CC3=CC=C(C(=O)[O-])N=C3)=C2)CC1	REAL300004496416	0	52	0.0	-79.88	408.99	8.26	-71.62
C=C1CCC1(C(=O)[O-])C(=O)NC1=CC=CC(N2CC[NH+](CC)CC2)=C1	REAL300004496417	0	50	0.0	-67.35	378.99	8.26	-59.09
CC[NH+]1CCN(C2=CC=CC(NC(=O)C3=CC(C(=O)[O-])=CS3)=C2)CC1	REAL300004496418	0	46	0.0	-75.61	371.93	7.86	-67.75
CC[NH+]1CCN(C2=CC=CC(NC(=O)[C@@H]3[C@H]4CC[C@H](O4)[C@@H]3C(=O)[O-])=C2)CC1	REAL300004496419	0	54	0.0	-85.91	399.07	7.19	-78.72
CC[NH+]1CCN(C2=CC=CC(NC(=O)[C@@]3(C(C)C)C[C@H]3C(=O)[O-])=C2)CC1	REAL300004496420	0	55	0.0	-79.92	409.27	8.88	-71.04
CC[NH+]1CCN(C2=CC=CC(NC(=O)CC3=CC=C(C(=O)[O-])C=C3C)=C2)CC1	REAL300004496421	0	55	0.0	-91.20	420.37	9.98	-81.22
CC[NH+]1CCN(C2=CC=CC(NC(=O)CC3=CC(C(=O)[O-])=CS3)=C2)CC1	REAL300004496422	0	49	0.0	-87.98	394.94	8.66	-79.32
CC[NH+]1CCN(C2=CC=CC(NC(=O)CC3=CC=C(C(=O)[O-])C(F)=C3)=C2)CC1	REAL300004496423	0	52	0.0	-91.67	407.93	9.55	-82.12
CC[NH+]1CCN(C2=CC=CC(NC(=O)[C@H]3[C@@H](C(=O)[O-])C3(C)C)=C2)CC1	REAL300004496424	0	52	0.0	-75.27	385.11	8.33	-66.94
CC[NH+]1CCN(C2=CC=CC(NC(=O)C34CCC(C(=O)[O-])(CC3)CC4)=C2)CC1	REAL300004496425	0	59	0.0	-79.32	422.63	9.72	-69.60
CC(C)[NH+]1CCN(C2=CC=CC(NC(=O)C3=CC=C(C(=O)[O-])C=C3)=C2)CC1	REAL300004496426	0	52	0.0	-71.81	395.73	9.34	-62.47
CC(C)[NH+]1CCN(C2=CC=CC(NC(=O)C3=CC=CC(OCC(=O)[O-])=C3)=C2)CC1	REAL300004496427	0	56	0.0	-75.15	426.82	9.62	-65.53
CC(C)[NH+]1CCN(C2=CC=CC(NC(=O)C3=CC=CC(C(=O)[O-])=C3)=C2)CC1	REAL300004496428	0	52	0.0	-77.69	395.74	9.34	-68.35
CC(C)[NH+]1CCN(C2=CC=CC(NC(=O)C3=CC=C(C(=O)[O-])S3)=C2)CC1	REAL300004496429	0	49	0.0	-69.84	389.75	8.52	-61.32
CC(C)[NH+]1CCN(C2=CC=CC(NC(=O)C3=CC=CC(C(=O)[O-])=N3)=C2)CC1	REAL300004496430	0	51	0.0	-70.41	393.57	7.63	-62.78
CC(C)[NH+]1CCN(C2=CC=CC(NC(=O)CCC3=CC=C(C(=O)[O-])C=C3)=C2)CC1	REAL300004496431	0	58	0.0	-80.57	441.82	10.83	-69.74
CC(C)[NH+]1CCN(C2=CC=CC(NC(=O)C3=CC=NC(C(=O)[O-])=C3)=C2)CC1	REAL300004496432	0	51	0.0	-79.74	391.83	7.57	-72.17
CC(C)[NH+]1CCN(C2=CC=CC(NC(=O)C=CC3=CC=C(C(=O)[O-])C=C3)=C2)CC1	REAL300004496433	0	56	0.0	-79.67	429.97	10.55	-69.12
CC(C)[NH+]1CCN(C2=CC=CC(NC(=O)C3=CC=C(C(=O)[O-])O3)=C2)CC1	REAL300004496434	0	49	0.0	-66.56	381.88	7.75	-58.81
CC(C)[NH+]1CCN(C2=CC=CC(NC(=O)CCC3=CC=CC=C3C(=O)[O-])=C2)CC1	REAL300004496435	0	58	0.0	-69.17	432.73	10.58	-58.59
CC(C)[NH+]1CCN(C2=CC=CC(NC(=O)CC3=CC=CC(C(=O)[O-])=C3)=C2)CC1	REAL300004496436	0	55	0.0	-74.71	420.42	10.01	-64.70
CC(C)[NH+]1CCN(C2=CC=CC(NC(=O)C3(C(=O)[O-])CC3)=C2)CC1	REAL300004496437	0	49	0.0	-64.70	364.31	7.65	-57.05
CC(C)[NH+]1CCN(C2=CC=CC(NC(=O)C3(C(=O)[O-])CC3)=C2)CC1	REAL300004496438	0	49	0.0	-64.70	364.31	7.65	-57.05
CC(C)[NH+]1CCN(C2=CC=CC(NC(=O)C3CCCC(C(=O)[O-])C3)=C2)CC1	REAL300004496439	0	58	0.0	-75.95	421.65	9.57	-66.38
CC(C)[NH+]1CCN(C2=CC=CC(NC(=O)C3=CC=C(C(=O)[O-])N=C3)=C2)CC1	REAL300004496440	0	51	0.0	-72.87	391.34	7.57	-65.30
CC(C)[NH+]1CCN(C2=CC=CC(NC(=O)C3=CC=C(C(=O)[O-])C=N3)=C2)CC1	REAL300004496441	0	51	0.0	-67.45	392.86	7.62	-59.83
CC(C)[NH+]1CCN(C2=CC=CC(NC(=O)CC(C)(C)CC(=O)[O-])=C2)CC1	REAL300004496442	0	57	0.0	-75.51	404.64	8.78	-66.73
CC(C)[NH+]1CCN(C2=CC=CC(NC(=O)C3=CC=C(C(=O)[O-])C=C3F)=C2)CC1	REAL300004496443	0	52	0.0	-70.73	400.26	9.41	-61.32
CC(C)[NH+]1CCN(C2=CC=CC(NC(=O)C3=CN=C(C(=O)[O-])C=N3)=C2)CC1	REAL300004496444	0	50	0.0	-69.11	388.44	5.77	-63.34
CC(C)[NH+]1CCN(C2=CC=CC(NC(=O)[C@H]3CC[C@H](C(=O)[O-])CC3)=C2)CC1	REAL300004496445	0	58	0.0	-76.06	417.71	9.33	-66.73
CC(C)[NH+]1CCN(C2=CC=CC(NC(=O)C3CCC(C(=O)[O-])CC3)=C2)CC1	REAL300004496446	0	58	0.0	-76.12	422.13	9.57	-66.55
CC(C)[NH+]1CCN(C2=CC=CC(NC(=O)CC3=CC=C(C(=O)[O-])C=C3)=C2)CC1	REAL300004496447	0	55	0.0	-86.87	420.42	10.02	-76.85
CC(C)[NH+]1CCN(C2=CC=CC(NC(=O)CN3C=C(C(=O)[O-])N=N3)=C2)CC1	REAL300004496448	0	51	0.0	-90.64	397.28	6.02	-84.62
CC1=NC(C(=O)NC2=CC=CC(N3CC[NH+](C(C)C)CC3)=C2)=CC=C1C(=O)[O-]	REAL300004496449	0	54	0.0	-64.95	408.92	8.12	-56.83
CC(C)[NH+]1CCN(C2=CC=CC(NC(=O)C3=CC=C(C(=O)[O-])C=C3)=C2)CC1	REAL300004496450	0	52	0.0	-71.81	395.73	9.34	-62.47
CC(C)[NH+]1CCN(C2=CC=CC(NC(=O)[C@H]3CC[C@@H](C(=O)[O-])C3)=C2)CC1	REAL300004496451	0	55	0.0	-84.60	403.11	8.91	-75.69
CC(C)[NH+]1CCN(C2=CC=CC(NC(=O)C3=CC=CC(CC(=O)[O-])=C3)=C2)CC1	REAL300004496452	0	55	0.0	-72.32	417.64	10.12	-62.20
CC(C)[NH+]1CCN(C2=CC=CC(NC(=O)C3=C(CC(=O)[O-])OC=C3)=C2)CC1	REAL300004496453	0	52	0.0	-71.53	398.20	8.27	-63.26
CC1=COC(CC(=O)[O-])=C1C(=O)NC1=CC=CC(N2CC[NH+](C(C)C)CC2)=C1	REAL300004496454	0	55	0.0	-65.09	424.75	8.89	-56.20
CC(C)[NH+]1CCN(C2=CC=CC(NC(=O)C3=CC(C(=O)[O-])=CC=N3)=C2)CC1	REAL300004496455	0	51	0.0	-69.21	393.05	7.63	-61.58
CC(C)[NH+]1CCN(C2=CC=CC(NC(=O)C34CC(C(=O)[O-])(C3)C4)=C2)CC1	REAL300004496456	0	53	0.0	-74.14	398.92	8.91	-65.23
CC(C)[NH+]1CCN(C2=CC=CC(NC(=O)C3(C(=O)[O-])CCC3)=C2)CC1	REAL300004496457	0	52	0.0	-62.42	382.48	8.32	-54.10
CC(C)[NH+]1CCN(C2=CC=CC(NC(=O)C(C)(C)C(=O)[O-])=C2)CC1	REAL300004496458	0	51	0.0	-81.61	375.40	8.44	-73.17
CC(C)[NH+]1CCN(C2=CC=CC(NC(=O)CC3CCC(C(=O)[O-])CC3)=C2)CC1	REAL300004496459	0	61	0.0	-74.99	440.54	10.27	-64.72
CC(C)[NH+]1CCN(C2=CC=CC(NC(=O)C34CCC(C(=O)[O-])(CC3)C4)=C2)CC1	REAL300004496460	0	59	0.0	-76.15	429.70	9.74	-66.41
CC(C)[NH+]1CCN(C2=CC=CC(NC(=O)C34CCC(C(=O)[O-])(CC3)CC4)=C2)CC1	REAL300004496461	0	62	0.0	-72.96	439.33	10.23	-62.73
CC(C)[NH+]1CCN(C2=CC=CC(NC(=O)CC(C)(C)CC(=O)[O-])=C2)CC1	REAL300004496462	0	57	0.0	-75.51	404.64	8.78	-66.73
CC(C)[NH+]1CCN(C2=CC=CC(NC(=O)CCCC(=O)[O-])=C2)CC1	REAL300004496463	0	51	0.0	-79.58	382.29	7.96	-71.62
CC(C)[NH+]1CCN(C2=CC(NC(=O)CC(C)CC(=O)[O-])=CC=C2)CC1	REAL300004496464	0	54	0.0	-78.39	394.89	8.41	-69.98
CC(C)[NH+]1CCN(C2=CC=CC(NC(=O)C3=NOC(C(=O)[O-])=C3)=C2)CC1	REAL300004496465	0	48	0.0	-62.54	376.32	6.93	-55.61
CC(C)[NH+]1CCN(C2=CC=CC(NC(=O)C3(C(=O)[O-])CCCC3)=C2)CC1	REAL300004496466	0	55	0.0	-67.74	399.91	8.92	-58.82
CC1=C(C(=O)NC2=CC=CC(N3CC[NH+](C(C)C)CC3)=C2)C=C(C(=O)[O-])O1	REAL300004496467	0	52	0.0	-69.68	398.60	8.50	-61.18
CC1=C(C(=O)[O-])OC(C(=O)NC2=CC=CC(N3CC[NH+](C(C)C)CC3)=C2)=C1	REAL300004496468	0	52	0.0	-67.18	400.08	8.32	-58.86
CC(C)[NH+]1CCN(C2=CC=CC(NC(=O)CN3C=C(C(=O)[O-])C=N3)=C2)CC1	REAL300004496469	0	52	0.0	-76.99	402.46	7.50	-69.49
CC(C)[NH+]1CCN(C2=CC=CC(NC(=O)C3=CC=C(C=CC(=O)[O-])O3)=C2)CC1	REAL300004496470	0	53	0.0	-70.29	415.28	8.92	-61.37
CC(C)[NH+]1CCN(C2=CC=CC(NC(=O)C3(C(=O)[O-])CC4(CCC4)C3)=C2)CC1	REAL300004496471	0	59	0.0	-62.20	426.82	10.03	-52.17
CC(C)[NH+]1CCN(C2=CC=CC(NC(=O)C3=CC=C(OCC(=O)[O-])C=C3)=C2)CC1	REAL300004496472	0	56	0.0	-71.57	426.74	9.62	-61.95
CC(C)[NH+]1CCN(C2=CC=CC(NC(=O)CCSCC(=O)[O-])=C2)CC1	REAL300004496473	0	52	0.0	-73.94	405.31	8.54	-65.40
CC(C)[NH+]1CCN(C2=CC=CC(NC(=O)C3=CC=C(C(=O)[O-])C=N3)=C2)CC1	REAL300004496474	0	51	0.0	-67.45	392.86	7.62	-59.83
CC(C)[NH+]1CCN(C2=CC=CC(NC(=O)COCC(=O)[O-])=C2)CC1	REAL300004496475	0	49	0.0	-82.22	374.41	7.12	-75.10
CC(C)[NH+]1CCN(C2=CC=CC(NC(=O)C3=CC(C(=O)[O-])=NN3C)=C2)CC1	REAL300004496476	0	52	0.0	-78.97	396.33	7.19	-71.78
CC(C)[NH+]1CCN(C2=CC=CC(NC(=O)[C@H]3C[C@@H](C)[C@H](C(=O)[O-])O3)=C2)CC1	REAL300004496477	0	56	0.0	-84.29	417.71	8.77	-75.52
CC(C)[NH+]1CCN(C2=CC=CC(NC(=O)C(C)(C)CCC(=O)[O-])=C2)CC1	REAL300004496478	0	57	0.0	-81.13	413.48	8.89	-72.24
CC(C)[NH+]1CCN(C2=CC=CC(NC(=O)C3=CC=C(CC(=O)[O-])C=C3)=C2)CC1	REAL300004496479	0	55	0.0	-68.89	417.92	10.12	-58.77
CC(C)[NH+]1CCN(C2=CC=CC(NC(=O)C3=CC=C(C=CC(=O)[O-])C=C3)=C2)CC1	REAL300004496480	0	56	0.0	-73.71	427.81	10.64	-63.07
CC(C)[NH+]1CCN(C2=CC=CC(NC(=O)C=CC3=CC(C(=O)[O-])=CO3)=C2)CC1	REAL300004496481	0	53	0.0	-71.77	414.79	8.80	-62.97
CC(C)[NH+]1CCN(C2=CC=CC(NC(=O)C3=CC=CC=C3CCC(=O)[O-])=C2)CC1	REAL300004496482	0	58	0.0	-71.46	430.74	10.89	-60.57
CC(C)[NH+]1CCN(C2=CC=CC(NC(=O)C=CC3=CC=C(C(=O)[O-])O3)=C2)CC1	REAL300004496483	0	53	0.0	-71.99	416.32	9.16	-62.83
CC(C)[NH+]1CCN(C2=CC=CC(NC(=O)[C@H]3CC[C@@H](C(=O)[O-])C3)=C2)CC1	REAL300004496484	0	55	0.0	-84.60	403.11	8.91	-75.69
CC1=CC=C(C(=O)NC2=CC=CC(N3CC[NH+](C(C)C)CC3)=C2)C=C1C(=O)[O-]	REAL300004496485	0	55	0.0	-77.04	411.51	9.90	-67.14
CC(C)[NH+]1CCN(C2=CC=CC(NC(=O)C3=CN=CC(C(=O)[O-])=C3)=C2)CC1	REAL300004496486	0	51	0.0	-70.78	390.90	7.54	-63.24
CC1=NC=C(C(=O)[O-])C=C1C(=O)NC1=CC=CC(N2CC[NH+](C(C)C)CC2)=C1	REAL300004496487	0	54	0.0	-65.55	407.22	8.22	-57.33
CC(C)[NH+]1CCN(C2=CC=CC(NC(=O)CN3C=CC(C(=O)[O-])=N3)=C2)CC1	REAL300004496488	0	52	0.0	-94.79	401.81	7.51	-87.28
CC(C)[NH+]1CCN(C2=CC=CC(NC(=O)CCCN3C=CC(C(=O)[O-])=N3)=C2)CC1	REAL300004496489	0	58	0.0	-95.13	445.16	8.90	-86.23
CC(C)[NH+]1CCN(C2=CC=CC(NC(=O)[C@H]3CC[C@H]3C(=O)[O-])=C2)CC1	REAL300004496490	0	52	0.0	-72.24	382.42	8.36	-63.88
CC(C)[NH+]1CCN(C2=CC=CC(NC(=O)[C@H]3CC[C@@H](CCC(=O)[O-])O3)=C2)CC1	REAL300004496491	0	59	0.0	-85.34	435.06	8.95	-76.39
CC(C)[NH+]1CCN(C2=CC=CC(NC(=O)CC[C@@H]3C[C@H](C(=O)[O-])CO3)=C2)CC1	REAL300004496492	0	59	0.0	-76.72	434.55	7.90	-68.82
CC(C)[NH+]1CCN(C2=CC=CC(NC(=O)[C@H]3CC[C@H]3C(=O)[O-])=C2)CC1	REAL300004496493	0	52	0.0	-72.24	382.42	8.36	-63.88
CC(C)[NH+]1CCN(C2=CC=CC(NC(=O)[C@H]3C[C@H]3C(=O)[O-])=C2)CC1	REAL300004496494	0	49	0.0	-75.73	367.74	8.72	-67.01
CC1=C(C(=O)NC2=CC=CC(N3CC[NH+](C(C)C)CC3)=C2)OC(C(=O)[O-])=C1	REAL300004496495	0	52	0.0	-67.61	399.98	8.42	-59.19
CC(C)[NH+]1CCN(C2=CC=CC(NC(=O)[C@@H]3C4C=CC(CC4)[C@@H]3C(=O)[O-])=C2)CC1	REAL300004496496	0	60	0.0	-65.95	426.99	10.43	-55.52
CCC(C(=O)[O-])C(=O)NC1=CC=CC(N2CC[NH+](C(C)C)CC2)=C1	REAL300004496497	0	51	0.0	-61.60	374.42	7.97	-53.63
CC(C)C(C(=O)[O-])C(=O)NC1=CC=CC(N2CC[NH+](C(C)C)CC2)=C1	REAL300004496498	0	54	0.0	-64.40	396.45	8.37	-56.03
CC(C)[NH+]1CCN(C2=CC=CC(NC(=O)[C@H]3CCCC[C@H]3C(=O)[O-])=C2)CC1	REAL300004496499	0	58	0.0	-75.58	405.40	9.74	-65.84
CC(C)[NH+]1CCN(C2=CC=CC(NC(=O)CN3CCCC(C(=O)[O-])C3)=C2)CC1	REAL300004496500	1	60	0.0	-69.10	434.65	7.39	-61.71
CC(C)[NH+]1CCN(C2=CC=CC(NC(=O)[C@@H]3C[C@H]3C(=O)[O-])=C2)CC1	REAL300004496501	0	49	0.0	-73.33	367.85	7.64	-65.69
CC(C)[NH+]1CCN(C2=CC=CC(NC(=O)C3CC4(CC4C(=O)[O-])C3)=C2)CC1	REAL300004496502	0	56	0.0	-82.23	417.80	9.68	-72.55
CC(C)[NH+]1CCN(C2=CC=CC(NC(=O)[C@H]3C[C@@H](C(=O)[O-])C3)=C2)CC1	REAL300004496503	0	52	0.0	-82.74	387.46	8.34	-74.40
CC(C)[NH+]1CCN(C2=CC=CC(NC(=O)[C@H]3C[C@]3(C(=O)[O-])C(C)C)=C2)CC1	REAL300004496504	0	58	0.0	-93.09	419.60	10.14	-82.95
CC1=CC=C(C(=O)[O-])C=C1C(=O)NC1=CC=CC(N2CC[NH+](C(C)C)CC2)=C1	REAL300004496505	0	55	0.0	-69.09	411.93	10.03	-59.06
CC(C)[NH+]1CCN(C2=CC=CC(NC(=O)C3CC(C)(C(=O)[O-])C3)=C2)CC1	REAL300004496506	0	55	0.0	-71.14	404.90	8.76	-62.38
CC(C)[NH+]1CCN(C2=CC=CC(NC(=O)C3=C(C(=O)[O-])SC=C3)=C2)CC1	REAL300004496507	0	49	0.0	-75.72	382.24	9.21	-66.51
CC(C)[NH+]1CCN(C2=CC=CC(NC(=O)C3=CC(C(=O)[O-])=NN3)=C2)CC1	REAL300004496508	0	49	0.0	-74.36	379.61	5.76	-68.60
CC(C)[NH+]1CCN(C2=CC=CC(NC(=O)C3=NNC(C(=O)[O-])=C3)=C2)CC1	REAL300004496508	1	49	0.0	-64.11	380.53	5.71	-58.40
CC1=C(C(=O)[O-])C=NC=C1C(=O)NC1=CC=CC(N2CC[NH+](C(C)C)CC2)=C1	REAL300004496509	0	54	0.0	-68.99	401.42	8.12	-60.87
CCCC(C(=O)[O-])C(=O)NC1=CC=CC(N2CC[NH+](C(C)C)CC2)=C1	REAL300004496510	0	54	0.0	-61.66	395.91	8.74	-52.92
CC1=CC(C(=O)[O-])=CC=C1C(=O)NC1=CC=CC(N2CC[NH+](C(C)C)CC2)=C1	REAL300004496511	0	55	0.0	-71.93	411.91	10.03	-61.90
CC(C)[NH+]1CCN(C2=CC=CC(NC(=O)C3CC4(CC(C(=O)[O-])C4)C3)=C2)CC1	REAL300004496512	0	59	0.0	-79.85	432.43	9.98	-69.87
COC1=CC(C(=O)[O-])=NC(C(=O)NC2=CC=CC(N3CC[NH+](C(C)C)CC3)=C2)=C1	REAL300004496513	0	55	0.0	-67.17	423.58	6.94	-60.23
CC(C)[NH+]1CCN(C2=CC=CC(NC(=O)C3=CC=C(C(=O)[O-])N3C)=C2)CC1	REAL300004496514	0	53	0.0	-70.92	396.39	8.79	-62.13
CC(C)[NH+]1CCN(C2=CC=CC(NC(=O)C3(C(=O)[O-])CC=CC3)=C2)CC1	REAL300004496515	0	53	0.0	-69.49	392.46	8.83	-60.66
CC(C)[NH+]1CCN(C2=CC=CC(NC(=O)C3=CC=C(CCC(=O)[O-])C=C3)=C2)CC1	REAL300004496516	0	58	0.0	-70.81	439.32	10.92	-59.89
CC1=C(C(=O)[O-])C(C(=O)NC2=CC=CC(N3CC[NH+](C(C)C)CC3)=C2)=NN1	REAL300004496517	0	52	0.0	-83.37	393.64	7.19	-76.18
CC(C)[NH+]1CCN(C2=CC=CC(NC(=O)CC3(CC(=O)[O-])CC3)=C2)CC1	REAL300004496518	0	55	0.0	-69.45	406.81	9.11	-60.34
CC(C)[NH+]1CCN(C2=CC=CC(NC(=O)C3=CSC(C(=O)[O-])=N3)=C2)CC1	REAL300004496519	0	48	0.0	-66.08	385.40	6.49	-59.59
COC(C(=O)[O-])C(=O)NC1=CC=CC(N2CC[NH+](C(C)C)CC2)=C1	REAL300004496520	0	49	0.0	-66.11	371.77	6.96	-59.15
CC(C)[NH+]1CCN(C2=CC=CC(NC(=O)[C@@]3(C)C[C@H]3C(=O)[O-])=C2)CC1	REAL300004496521	0	52	0.0	-77.58	389.47	8.53	-69.05
CC1=C(C(=O)NC2=CC=CC(N3CC[NH+](C(C)C)CC3)=C2)C=C(C(=O)[O-])S1	REAL300004496522	0	52	0.0	-68.38	406.17	9.20	-59.18
CC1=C(C(=O)[O-])C=CC(F)=C1C(=O)NC1=CC=CC(N2CC[NH+](C(C)C)CC2)=C1	REAL300004496523	0	55	0.0	-68.75	423.72	9.75	-59.00
CC(C)[NH+]1CCN(C2=CC=CC(NC(=O)CCC3=CC=CN=C3C(=O)[O-])=C2)CC1	REAL300004496524	0	57	0.0	-78.07	429.32	8.80	-69.27
CC(C)[NH+]1CCN(C2=CC=CC(NC(=O)C34CC(C(=O)[O-])(C3)CO4)=C2)CC1	REAL300004496525	0	54	0.0	-71.68	405.60	6.94	-64.74
CC(C)[NH+]1CCN(C2=CC(NC(=O)C(C)C(=O)[O-])=CC=C2)CC1	REAL300004496526	0	48	0.0	-79.13	356.31	7.88	-71.25
CC(C)[NH+]1CCN(C2=CC=CC(NC(=O)/C=C/C3=CC=C(C(=O)[O-])C=C3)=C2)CC1	REAL300004496527	0	56	0.0	-76.10	430.23	10.54	-65.56
CC(C)[NH+]1CCN(C2=CC=CC(NC(=O)C3(C(=O)[O-])CC3C)=C2)CC1	REAL300004496528	0	52	0.0	-62.92	386.30	8.46	-54.46
CC(C)[NH+]1CCN(C2=CC=CC(NC(=O)C3(C(=O)[O-])CC4(CCC4)C3)=C2)CC1	REAL300004496529	0	59	0.0	-62.20	426.82	10.03	-52.17
CC(C)[NH+]1CCN(C2=CC=CC(NC(=O)C3=C(C(=O)[O-])C=NN3C)=C2)CC1	REAL300004496530	0	52	0.0	-76.46	389.79	7.94	-68.52
CC(C)[NH+]1CCN(C2=CC=CC(NC(=O)C3=CC4=C(N3)C(C(=O)[O-])=CO4)=C2)CC1	REAL300004496531	0	53	0.0	-69.47	411.98	7.51	-61.96
CC1=C(C(=O)[O-])C=CC=C1C(=O)NC1=CC=CC(N2CC[NH+](C(C)C)CC2)=C1	REAL300004496532	0	55	0.0	-74.86	405.57	9.91	-64.95
CC(C)[NH+]1CCN(C2=CC=CC(NC(=O)C=CC3=CC=C(C(=O)[O-])N=C3)=C2)CC1	REAL300004496533	0	55	0.0	-78.18	426.01	8.76	-69.42
C=C1CCC1(C(=O)[O-])C(=O)NC1=CC=CC(N2CC[NH+](C(C)C)CC2)=C1	REAL300004496534	0	53	0.0	-64.14	395.90	8.77	-55.37
CC(C)[NH+]1CCN(C2=CC=CC(NC(=O)C3=CC(C(=O)[O-])=CS3)=C2)CC1	REAL300004496535	0	49	0.0	-74.01	388.95	8.36	-65.65
CC(C)[NH+]1CCN(C2=CC=CC(NC(=O)[C@@H]3[C@H]4CC[C@H](O4)[C@@H]3C(=O)[O-])=C2)CC1	REAL300004496536	0	57	0.0	-84.37	411.84	7.46	-76.91
CC(C)[NH+]1CCN(C2=CC=CC(NC(=O)[C@@]3(C(C)C)C[C@H]3C(=O)[O-])=C2)CC1	REAL300004496537	0	58	0.0	-77.99	426.01	9.40	-68.59
CC1=CC(C(=O)[O-])=CC=C1CC(=O)NC1=CC=CC(N2CC[NH+](C(C)C)CC2)=C1	REAL300004496538	0	58	0.0	-87.69	437.12	10.49	-77.20
CC(C)[NH+]1CCN(C2=CC=CC(NC(=O)CC3=CC(C(=O)[O-])=CS3)=C2)CC1	REAL300004496539	0	52	0.0	-86.15	411.96	9.16	-76.99
CC(C)[NH+]1CCN(C2=CC=CC(NC(=O)CC3=CC=C(C(=O)[O-])C(F)=C3)=C2)CC1	REAL300004496540	0	55	0.0	-81.47	424.95	10.05	-71.42
CC(C)[NH+]1CCN(C2=CC=CC(NC(=O)[C@H]3[C@@H](C(=O)[O-])C3(C)C)=C2)CC1	REAL300004496541	0	55	0.0	-71.78	402.13	8.90	-62.88
CC(C)[NH+]1CCN(C2=CC=CC(NC(=O)C34CCC(C(=O)[O-])(CC3)CC4)=C2)CC1	REAL300004496542	0	62	0.0	-72.96	439.33	10.23	-62.73
O=C([O-])C1(C(=O)NC2CC[NH+](CC3=CC=C(Br)C=C3)CC2)CC1	REAL300004496543	1	44	0.0	-64.39	366.55	9.46	-54.93
O=C([O-])C1(C(=O)NC2CC[NH+](CC3=CC=C(Br)C=C3)CC2)CC1	REAL300004496544	1	44	0.0	-64.39	366.55	9.46	-54.93
O=C([O-])C1(C(=O)NC2CC[NH+](CC3=CC=C(Br)C=C3)CC2)CCC1	REAL300004496545	1	47	0.0	-65.63	380.43	9.85	-55.78
CC(C)(C(=O)[O-])C(=O)NC1CC[NH+](CC2=CC=C(Br)C=C2)CC1	REAL300004496546	1	46	0.0	-85.62	373.54	10.07	-75.55
O=C([O-])CCCC(=O)NC1CC[NH+](CC2=CC=C(Br)C=C2)CC1	REAL300004496547	1	46	0.0	-81.31	380.74	9.51	-71.80
CC(CC(=O)[O-])CC(=O)NC1CC[NH+](CC2=CC=C(Br)C=C2)CC1	REAL300004496548	1	49	0.0	-80.55	393.35	9.96	-70.59
O=C([O-])COCC(=O)NC1CC[NH+](CC2=CC=C(Br)C=C2)CC1	REAL300004496549	1	44	0.0	-83.39	372.87	8.76	-74.63
O=C([O-])[C@@H]1CC[C@@H]1C(=O)NC1CC[NH+](CC2=CC=C(Br)C=C2)CC1	REAL300004496550	1	47	0.0	-67.77	382.18	9.83	-57.94
O=C([O-])[C@@H]1CC[C@@H]1C(=O)NC1CC[NH+](CC2=CC=C(Br)C=C2)CC1	REAL300004496551	1	47	0.0	-67.77	382.18	9.83	-57.94
O=C([O-])[C@@H]1C[C@@H]1C(=O)NC1CC[NH+](CC2=CC=C(Br)C=C2)CC1	REAL300004496552	1	44	0.0	-71.85	368.39	9.29	-62.56
CCC(C(=O)[O-])C(=O)NC1CC[NH+](CC2=CC=C(Br)C=C2)CC1	REAL300004496553	1	46	0.0	-62.18	372.68	9.57	-52.61
CC(C)C(C(=O)[O-])C(=O)NC1CC[NH+](CC2=CC=C(Br)C=C2)CC1	REAL300004496554	1	49	0.0	-68.95	389.31	9.67	-59.28
O=C([O-])[C@@H]1C[C@H]1C(=O)NC1CC[NH+](CC2=CC=C(Br)C=C2)CC1	REAL300004496555	1	44	0.0	-79.45	370.31	9.43	-70.02
O=C([O-])[C@H]1C[C@@H](C(=O)NC2CC[NH+](CC3=CC=C(Br)C=C3)CC2)C1	REAL300004496556	1	47	0.0	-84.04	386.03	9.91	-74.13
CCCC(C(=O)[O-])C(=O)NC1CC[NH+](CC2=CC=C(Br)C=C2)CC1	REAL300004496557	1	49	0.0	-65.33	400.23	10.13	-55.20
COC(C(=O)[O-])C(=O)NC1CC[NH+](CC2=CC=C(Br)C=C2)CC1	REAL300004496558	1	44	0.0	-68.75	369.32	8.65	-60.10
C[C@]1(C(=O)NC2CC[NH+](CC3=CC=C(Br)C=C3)CC2)C[C@H]1C(=O)[O-]	REAL300004496559	1	47	0.0	-86.74	382.50	10.95	-75.79
CC(C(=O)[O-])C(=O)NC1CC[NH+](CC2=CC=C(Br)C=C2)CC1	REAL300004496560	1	43	0.0	-82.36	355.03	9.58	-72.78
CC1CC1(C(=O)[O-])C(=O)NC1CC[NH+](CC2=CC=C(Br)C=C2)CC1	REAL300004496561	1	47	0.0	-62.26	380.38	10.03	-52.23
CC1(C)CN(C2=CC=C(Cl)C=C2)CCN1C(=O)C[N@@H+]1CCCC(C(=O)[O-])C1	REAL300004496619	0	55	0.0	-45.94	405.48	9.96	-35.98
CC1(C)CN(C2=CC=C(Cl)C=C2)CCN1C(=O)C[N@H+]1CCCC(C(=O)[O-])C1	REAL300004496619	1	55	0.0	-49.67	412.97	10.41	-39.26
CC1CCCC[N@@H+]1CCC1CCN(C(=O)C2=CC=C(C(=O)[O-])C=C2)CC1	REAL300004496646	0	56	0.0	-72.07	408.47	11.90	-60.17
CC1CCCC[N@H+]1CCC1CCN(C(=O)C2=CC=C(C(=O)[O-])C=C2)CC1	REAL300004496646	1	56	0.0	-72.07	408.50	11.91	-60.16
CC1CCCC[N@@H+]1CCC1CCN(C(=O)C2=CC=CC(OCC(=O)[O-])=C2)CC1	REAL300004496647	0	60	0.0	-80.49	431.47	11.84	-68.65
CC1CCCC[N@H+]1CCC1CCN(C(=O)C2=CC=CC(OCC(=O)[O-])=C2)CC1	REAL300004496647	1	60	0.0	-79.55	432.80	11.87	-67.68
CC1CCCC[N@@H+]1CCC1CCN(C(=O)C2=CC=CC(C(=O)[O-])=C2)CC1	REAL300004496648	0	56	0.0	-84.11	406.66	11.84	-72.27
CC1CCCC[N@H+]1CCC1CCN(C(=O)C2=CC=CC(C(=O)[O-])=C2)CC1	REAL300004496648	1	56	0.0	-83.02	406.70	11.84	-71.18
CC1CCCC[N@@H+]1CCC1CCN(C(=O)C2=CC=C(C(=O)[O-])S2)CC1	REAL300004496649	0	53	0.0	-71.46	392.72	10.71	-60.75
CC1CCCC[N@H+]1CCC1CCN(C(=O)C2=CC=C(C(=O)[O-])S2)CC1	REAL300004496649	1	53	0.0	-69.65	392.71	10.71	-58.94
CC1CCCC[N@@H+]1CCC1CCN(C(=O)C2=CC=CC(C(=O)[O-])=N2)CC1	REAL300004496650	0	55	0.0	-61.89	396.94	10.60	-51.29
CC1CCCC[N@H+]1CCC1CCN(C(=O)C2=CC=CC(C(=O)[O-])=N2)CC1	REAL300004496650	1	55	0.0	-62.78	397.09	10.61	-52.17
CC1CCCC[N@@H+]1CCC1CCN(C(=O)CCC2=CC=C(C(=O)[O-])C=C2)CC1	REAL300004496651	0	62	0.0	-77.91	454.05	13.72	-64.19
CC1CCCC[N@H+]1CCC1CCN(C(=O)CCC2=CC=C(C(=O)[O-])C=C2)CC1	REAL300004496651	1	62	0.0	-77.91	454.09	13.73	-64.18
CC1CCCC[N@@H+]1CCC1CCN(C(=O)C2=CC=NC(C(=O)[O-])=C2)CC1	REAL300004496652	0	55	0.0	-83.21	404.26	10.14	-73.07
CC1CCCC[N@H+]1CCC1CCN(C(=O)C2=CC=NC(C(=O)[O-])=C2)CC1	REAL300004496652	1	55	0.0	-83.25	397.49	9.81	-73.44
CC1CCCC[N@@H+]1CCC1CCN(C(=O)C=CC2=CC=C(C(=O)[O-])C=C2)CC1	REAL300004496653	0	60	0.0	-78.49	434.67	13.09	-65.40
CC1CCCC[N@H+]1CCC1CCN(C(=O)C=CC2=CC=C(C(=O)[O-])C=C2)CC1	REAL300004496653	1	60	0.0	-78.05	434.64	13.08	-64.97
CC1CCCC[N@@H+]1CCC1CCN(C(=O)C2=CC=C(C(=O)[O-])O2)CC1	REAL300004496654	0	53	0.0	-66.59	384.85	10.30	-56.29
CC1CCCC[N@H+]1CCC1CCN(C(=O)C2=CC=C(C(=O)[O-])O2)CC1	REAL300004496654	1	53	0.0	-60.95	391.34	10.51	-50.44
CC1CCCC[N@@H+]1CCC1CCN(C(=O)CCC2=CC=CC=C2C(=O)[O-])CC1	REAL300004496655	0	62	0.0	-78.07	445.44	13.45	-64.62
CC1CCCC[N@H+]1CCC1CCN(C(=O)CCC2=CC=CC=C2C(=O)[O-])CC1	REAL300004496655	1	62	0.0	-77.85	438.45	13.17	-64.68
CC1CCCC[N@@H+]1CCC1CCN(C(=O)CC2=CC=CC(C(=O)[O-])=C2)CC1	REAL300004496656	0	59	0.0	-88.26	425.94	12.60	-75.66
CC1CCCC[N@H+]1CCC1CCN(C(=O)CC2=CC=CC(C(=O)[O-])=C2)CC1	REAL300004496656	1	59	0.0	-87.56	432.65	12.90	-74.66
CC1CCCC[N@@H+]1CCC1CCN(C(=O)C2(C(=O)[O-])CC2)CC1	REAL300004496657	0	53	0.0	-69.47	374.95	10.13	-59.34
CC1CCCC[N@H+]1CCC1CCN(C(=O)C2(C(=O)[O-])CC2)CC1	REAL300004496657	1	53	0.0	-66.56	373.06	10.09	-56.47
CC1CCCC[N@@H+]1CCC1CCN(C(=O)C2(C(=O)[O-])CC2)CC1	REAL300004496658	0	53	0.0	-69.47	374.95	10.13	-59.34
CC1CCCC[N@H+]1CCC1CCN(C(=O)C2(C(=O)[O-])CC2)CC1	REAL300004496658	1	53	0.0	-66.56	373.06	10.09	-56.47
CC1CCCC[N@@H+]1CCC1CCN(C(=O)C2CCCC(C(=O)[O-])C2)CC1	REAL300004496659	0	62	0.0	-80.46	432.29	12.25	-68.21
CC1CCCC[N@H+]1CCC1CCN(C(=O)C2CCCC(C(=O)[O-])C2)CC1	REAL300004496659	1	62	0.0	-87.43	416.66	11.72	-75.71
CC1CCCC[N@@H+]1CCC1CCN(C(=O)C2=CC=C(C(=O)[O-])N=C2)CC1	REAL300004496660	0	55	0.0	-76.80	403.53	10.10	-66.70
CC1CCCC[N@H+]1CCC1CCN(C(=O)C2=CC=C(C(=O)[O-])N=C2)CC1	REAL300004496660	1	55	0.0	-72.51	404.18	10.03	-62.48
CC1CCCC[N@@H+]1CCC1CCN(C(=O)C2=CC=C(C(=O)[O-])C=N2)CC1	REAL300004496661	0	55	0.0	-66.11	402.52	10.98	-55.13
CC1CCCC[N@H+]1CCC1CCN(C(=O)C2=CC=C(C(=O)[O-])C=N2)CC1	REAL300004496661	1	55	0.0	-65.47	396.23	10.61	-54.86
CC1CCCC[N@@H+]1CCC1CCN(C(=O)CC(C)(C)CC(=O)[O-])CC1	REAL300004496662	0	61	0.0	-75.19	417.16	11.68	-63.51
CC1CCCC[N@H+]1CCC1CCN(C(=O)CC(C)(C)CC(=O)[O-])CC1	REAL300004496662	1	61	0.0	-75.45	417.13	11.67	-63.78
CC1CCCC[N@@H+]1CCC1CCN(C(=O)C2=CC=C(C(=O)[O-])C=C2F)CC1	REAL300004496663	0	56	0.0	-72.55	407.85	11.65	-60.90
CC1CCCC[N@H+]1CCC1CCN(C(=O)C2=CC=C(C(=O)[O-])C=C2F)CC1	REAL300004496663	1	56	0.0	-73.02	407.15	11.64	-61.38
CC1CCCC[N@@H+]1CCC1CCN(C(=O)C2=CN=C(C(=O)[O-])C=N2)CC1	REAL300004496664	0	54	0.0	-67.32	398.51	9.07	-58.25
CC1CCCC[N@H+]1CCC1CCN(C(=O)C2=CN=C(C(=O)[O-])C=N2)CC1	REAL300004496664	1	54	0.0	-69.04	391.38	8.81	-60.23
CC1CCCC[N@@H+]1CCC1CCN(C(=O)[C@H]2CC[C@H](C(=O)[O-])CC2)CC1	REAL300004496665	0	62	0.0	-74.16	433.66	12.32	-61.84
CC1CCCC[N@H+]1CCC1CCN(C(=O)[C@H]2CC[C@H](C(=O)[O-])CC2)CC1	REAL300004496665	1	62	0.0	-73.96	433.79	12.31	-61.65
CC1CCCC[N@@H+]1CCC1CCN(C(=O)C2CCC(C(=O)[O-])CC2)CC1	REAL300004496666	0	62	0.0	-74.57	427.15	12.01	-62.56
CC1CCCC[N@H+]1CCC1CCN(C(=O)C2CCC(C(=O)[O-])CC2)CC1	REAL300004496666	1	62	0.0	-82.10	422.80	12.02	-70.08
CC1CCCC[N@@H+]1CCC1CCN(C(=O)CC2=CC=C(C(=O)[O-])C=C2)CC1	REAL300004496667	0	59	0.0	-87.39	432.64	12.91	-74.48
CC1CCCC[N@H+]1CCC1CCN(C(=O)CC2=CC=C(C(=O)[O-])C=C2)CC1	REAL300004496667	1	59	0.0	-87.95	425.90	12.60	-75.35
CC1CCCC[N@@H+]1CCC1CCN(C(=O)CN2C=C(C(=O)[O-])N=N2)CC1	REAL300004496668	0	55	0.0	-89.88	409.86	8.85	-81.03
CC1CCCC[N@H+]1CCC1CCN(C(=O)CN2C=C(C(=O)[O-])N=N2)CC1	REAL300004496668	1	55	0.0	-90.38	403.14	8.55	-81.83
CC1=NC(C(=O)N2CCC(CC[N@H+]3CCCCC3C)CC2)=CC=C1C(=O)[O-]	REAL300004496669	0	58	0.0	-65.24	419.50	11.42	-53.82
CC1=NC(C(=O)N2CCC(CC[N@@H+]3CCCCC3C)CC2)=CC=C1C(=O)[O-]	REAL300004496669	1	58	0.0	-66.31	418.84	11.44	-54.87
CC1CCCC[N@@H+]1CCC1CCN(C(=O)C2=CC=C(C(=O)[O-])C=C2)CC1	REAL300004496670	0	56	0.0	-72.07	408.47	11.90	-60.17
CC1CCCC[N@H+]1CCC1CCN(C(=O)C2=CC=C(C(=O)[O-])C=C2)CC1	REAL300004496670	1	56	0.0	-72.07	408.50	11.91	-60.16
CC1CCCC[N@@H+]1CCC1CCN(C(=O)[C@H]2CC[C@@H](C(=O)[O-])C2)CC1	REAL300004496671	0	59	0.0	-84.74	406.14	11.32	-73.42
CC1CCCC[N@H+]1CCC1CCN(C(=O)[C@H]2CC[C@@H](C(=O)[O-])C2)CC1	REAL300004496671	1	59	0.0	-84.56	411.39	11.59	-72.97
CC1CCCC[N@@H+]1CCC1CCN(C(=O)C2=CC=CC(CC(=O)[O-])=C2)CC1	REAL300004496672	0	59	0.0	-80.83	422.13	12.31	-68.52
CC1CCCC[N@H+]1CCC1CCN(C(=O)C2=CC=CC(CC(=O)[O-])=C2)CC1	REAL300004496672	1	59	0.0	-80.11	428.88	12.62	-67.49
CC1CCCC[N@@H+]1CCC1CCN(C(=O)C2=C(CC(=O)[O-])OC=C2)CC1	REAL300004496673	0	56	0.0	-85.28	405.48	10.62	-74.66
CC1CCCC[N@H+]1CCC1CCN(C(=O)C2=C(CC(=O)[O-])OC=C2)CC1	REAL300004496673	1	56	0.0	-75.26	402.99	10.64	-64.62
CC1=COC(CC(=O)[O-])=C1C(=O)N1CCC(CC[N@H+]2CCCCC2C)CC1	REAL300004496674	0	59	0.0	-55.46	427.72	11.44	-44.02
CC1=COC(CC(=O)[O-])=C1C(=O)N1CCC(CC[N@@H+]2CCCCC2C)CC1	REAL300004496674	1	59	0.0	-54.34	427.69	11.43	-42.91
CC1CCCC[N@@H+]1CCC1CCN(C(=O)C2=CC(C(=O)[O-])=CC=N2)CC1	REAL300004496675	0	55	0.0	-75.57	402.72	10.98	-64.59
CC1CCCC[N@H+]1CCC1CCN(C(=O)C2=CC(C(=O)[O-])=CC=N2)CC1	REAL300004496675	1	55	0.0	-76.04	396.00	10.68	-65.36
CC1CCCC[N@@H+]1CCC1CCN(C(=O)C23CC(C(=O)[O-])(C2)C3)CC1	REAL300004496676	0	57	0.0	-72.53	406.11	11.56	-60.97
CC1CCCC[N@H+]1CCC1CCN(C(=O)C23CC(C(=O)[O-])(C2)C3)CC1	REAL300004496676	1	57	0.0	-72.40	406.14	11.57	-60.83
CC1CCCC[N@@H+]1CCC1CCN(C(=O)C2(C(=O)[O-])CCC2)CC1	REAL300004496677	0	56	0.0	-68.91	381.27	10.27	-58.64
CC1CCCC[N@H+]1CCC1CCN(C(=O)C2(C(=O)[O-])CCC2)CC1	REAL300004496677	1	56	0.0	-64.10	382.58	10.50	-53.60
CC1CCCC[N@@H+]1CCC1CCN(C(=O)C(C)(C)C(=O)[O-])CC1	REAL300004496678	0	55	0.0	-58.54	373.84	9.70	-48.84
CC1CCCC[N@H+]1CCC1CCN(C(=O)C(C)(C)C(=O)[O-])CC1	REAL300004496678	1	55	0.0	-86.08	379.25	9.87	-76.21
CC1CCCC[N@@H+]1CCC1CCN(C(=O)CC2CCC(C(=O)[O-])CC2)CC1	REAL300004496679	0	65	0.0	-83.33	446.07	12.88	-70.45
CC1CCCC[N@H+]1CCC1CCN(C(=O)CC2CCC(C(=O)[O-])CC2)CC1	REAL300004496679	1	65	0.0	-82.71	452.83	13.20	-69.51
CC1CCCC[N@@H+]1CCC1CCN(C(=O)C23CCC(C(=O)[O-])(CC2)C3)CC1	REAL300004496680	0	63	0.0	-84.59	434.34	12.31	-72.28
CC1CCCC[N@H+]1CCC1CCN(C(=O)C23CCC(C(=O)[O-])(CC2)C3)CC1	REAL300004496680	1	63	0.0	-84.65	434.26	12.31	-72.34
CC1CCCC[N@@H+]1CCC1CCN(C(=O)C23CCC(C(=O)[O-])(CC2)CC3)CC1	REAL300004496681	0	66	0.0	-75.78	435.33	12.19	-63.59
CC1CCCC[N@H+]1CCC1CCN(C(=O)C23CCC(C(=O)[O-])(CC2)CC3)CC1	REAL300004496681	1	66	0.0	-76.13	436.30	12.25	-63.88
CC1CCCC[N@@H+]1CCC1CCN(C(=O)CC(C)(C)CC(=O)[O-])CC1	REAL300004496682	0	61	0.0	-75.19	417.16	11.68	-63.51
CC1CCCC[N@H+]1CCC1CCN(C(=O)CC(C)(C)CC(=O)[O-])CC1	REAL300004496682	1	61	0.0	-75.45	417.13	11.67	-63.78
CC1CCCC[N@@H+]1CCC1CCN(C(=O)CCCC(=O)[O-])CC1	REAL300004496683	0	55	0.0	-79.76	394.81	10.85	-68.91
CC1CCCC[N@H+]1CCC1CCN(C(=O)CCCC(=O)[O-])CC1	REAL300004496683	1	55	0.0	-79.92	394.77	10.83	-69.09
CC(CC(=O)[O-])CC(=O)N1CCC(CC[N@@H+]2CCCCC2C)CC1	REAL300004496684	0	58	0.0	-78.31	407.43	11.31	-67.00
CC(CC(=O)[O-])CC(=O)N1CCC(CC[N@H+]2CCCCC2C)CC1	REAL300004496684	1	58	0.0	-77.94	407.42	11.31	-66.63
CC1CCCC[N@@H+]1CCC1CCN(C(=O)C2=CC=NC3=C(C(=O)[O-])C=NN32)CC1	REAL300004496685	0	58	0.0	-86.43	429.29	10.59	-75.84
CC1CCCC[N@H+]1CCC1CCN(C(=O)C2=CC=NC3=C(C(=O)[O-])C=NN32)CC1	REAL300004496685	1	58	0.0	-88.28	429.58	10.59	-77.69
CC1CCCC[N@@H+]1CCC1CCN(C(=O)C2=NOC(C(=O)[O-])=C2)CC1	REAL300004496686	0	52	0.0	-64.71	385.71	10.03	-54.68
CC1CCCC[N@H+]1CCC1CCN(C(=O)C2=NOC(C(=O)[O-])=C2)CC1	REAL300004496686	1	52	0.0	-65.72	379.30	9.77	-55.95
CC1CCCC[N@@H+]1CCC1CCN(C(=O)C2(C(=O)[O-])CCCC2)CC1	REAL300004496687	0	59	0.0	-65.61	399.63	11.16	-54.45
CC1CCCC[N@H+]1CCC1CCN(C(=O)C2(C(=O)[O-])CCCC2)CC1	REAL300004496687	1	59	0.0	-66.91	402.83	11.27	-55.64
CC1=C(C(=O)N2CCC(CC[N@H+]3CCCCC3C)CC2)C=C(C(=O)[O-])O1	REAL300004496688	0	56	0.0	-71.43	405.15	10.84	-60.59
CC1=C(C(=O)N2CCC(CC[N@@H+]3CCCCC3C)CC2)C=C(C(=O)[O-])O1	REAL300004496688	1	56	0.0	-69.33	405.53	10.85	-58.48
CC1=C(C(=O)[O-])OC(C(=O)N2CCC(CC[N@H+]3CCCCC3C)CC2)=C1	REAL300004496689	0	56	0.0	-66.34	409.51	11.17	-55.17
CC1=C(C(=O)[O-])OC(C(=O)N2CCC(CC[N@@H+]3CCCCC3C)CC2)=C1	REAL300004496689	1	56	0.0	-63.89	402.80	10.88	-53.01
CC1CCCC[N@@H+]1CCC1CCN(C(=O)CN2C=C(C(=O)[O-])C=N2)CC1	REAL300004496690	0	56	0.0	-86.14	407.98	10.04	-76.10
CC1CCCC[N@H+]1CCC1CCN(C(=O)CN2C=C(C(=O)[O-])C=N2)CC1	REAL300004496690	1	56	0.0	-86.26	407.94	10.02	-76.24
CC1CCCC[N@@H+]1CCC1CCN(C(=O)C2=CC=C(C=CC(=O)[O-])O2)CC1	REAL300004496691	0	57	0.0	-63.18	424.31	11.69	-51.49
CC1CCCC[N@H+]1CCC1CCN(C(=O)C2=CC=C(C=CC(=O)[O-])O2)CC1	REAL300004496691	1	57	0.0	-67.66	424.69	11.82	-55.84
CC1CCCC[N@@H+]1CCC1CCN(C(=O)C2(C(=O)[O-])CC3(CCC3)C2)CC1	REAL300004496692	0	63	0.0	-64.04	426.89	12.19	-51.85
CC1CCCC[N@H+]1CCC1CCN(C(=O)C2(C(=O)[O-])CC3(CCC3)C2)CC1	REAL300004496692	1	63	0.0	-63.72	426.71	12.20	-51.52
CC1CCCC[N@@H+]1CCC1CCN(C(=O)C2=CC=C(OCC(=O)[O-])C=C2)CC1	REAL300004496693	0	60	0.0	-73.15	432.76	11.87	-61.28
CC1CCCC[N@H+]1CCC1CCN(C(=O)C2=CC=C(OCC(=O)[O-])C=C2)CC1	REAL300004496693	1	60	0.0	-72.59	439.52	12.18	-60.41
CC1CCCC[N@@H+]1CCC1CCN(C(=O)CCSCC(=O)[O-])CC1	REAL300004496694	0	56	0.0	-72.63	417.84	11.44	-61.19
CC1CCCC[N@H+]1CCC1CCN(C(=O)CCSCC(=O)[O-])CC1	REAL300004496694	1	56	0.0	-72.58	417.86	11.44	-61.14
CC1CCCC[N@@H+]1CCC1CCN(C(=O)C2=CC=C(C(=O)[O-])C=N2)CC1	REAL300004496695	0	55	0.0	-66.11	402.52	10.98	-55.13
CC1CCCC[N@H+]1CCC1CCN(C(=O)C2=CC=C(C(=O)[O-])C=N2)CC1	REAL300004496695	1	55	0.0	-65.47	396.23	10.61	-54.86
CC1CCCC[N@@H+]1CCC1CCN(C(=O)COCC(=O)[O-])CC1	REAL300004496696	0	53	0.0	-82.70	386.91	10.11	-72.59
CC1CCCC[N@H+]1CCC1CCN(C(=O)COCC(=O)[O-])CC1	REAL300004496696	1	53	0.0	-82.68	386.96	10.12	-72.56
CC1CCCC[N@@H+]1CCC1CCN(C(=O)C2=CC(C(=O)[O-])=NN2C)CC1	REAL300004496697	0	56	0.0	-71.48	400.05	9.27	-62.21
CC1CCCC[N@H+]1CCC1CCN(C(=O)C2=CC(C(=O)[O-])=NN2C)CC1	REAL300004496697	1	56	0.0	-72.25	402.09	9.26	-62.99
C[C@@H]1C[C@H](C(=O)N2CCC(CC[N@@H+]3CCCCC3C)CC2)O[C@H]1C(=O)[O-]	REAL300004496698	0	60	0.0	-83.02	419.93	11.27	-71.75
C[C@@H]1C[C@H](C(=O)N2CCC(CC[N@H+]3CCCCC3C)CC2)O[C@H]1C(=O)[O-]	REAL300004496698	1	60	0.0	-82.75	426.49	11.57	-71.18
CC1CCCC[N@@H+]1CCC1CCN(C(=O)C(C)(C)CCC(=O)[O-])CC1	REAL300004496699	0	61	0.0	-84.16	410.04	10.86	-73.30
CC1CCCC[N@H+]1CCC1CCN(C(=O)C(C)(C)CCC(=O)[O-])CC1	REAL300004496699	1	61	0.0	-83.48	417.62	11.21	-72.27
CC1CCCC[N@@H+]1CCC1CCN(C(=O)C2=CC=C(CC(=O)[O-])C=C2)CC1	REAL300004496700	0	59	0.0	-74.03	430.62	12.68	-61.35
CC1CCCC[N@H+]1CCC1CCN(C(=O)C2=CC=C(CC(=O)[O-])C=C2)CC1	REAL300004496700	1	59	0.0	-74.05	430.67	12.68	-61.37
CC1CCCC[N@@H+]1CCC1CCN(C(=O)C2=CC=C(C=CC(=O)[O-])C=C2)CC1	REAL300004496701	0	60	0.0	-75.02	438.97	13.13	-61.89
CC1CCCC[N@H+]1CCC1CCN(C(=O)C2=CC=C(C=CC(=O)[O-])C=C2)CC1	REAL300004496701	1	60	0.0	-75.30	438.94	13.13	-62.17
CC1CCCC[N@@H+]1CCC1CCN(C(=O)C=CC2=CC(C(=O)[O-])=CO2)CC1	REAL300004496702	0	57	0.0	-75.16	425.96	11.64	-63.52
CC1CCCC[N@H+]1CCC1CCN(C(=O)C=CC2=CC(C(=O)[O-])=CO2)CC1	REAL300004496702	1	57	0.0	-76.72	419.24	11.34	-65.38
CC1CCCC[N@@H+]1CCC1CCN(C(=O)C2=CC=CC=C2CCC(=O)[O-])CC1	REAL300004496703	0	62	0.0	-83.09	438.79	13.07	-70.02
CC1CCCC[N@H+]1CCC1CCN(C(=O)C2=CC=CC=C2CCC(=O)[O-])CC1	REAL300004496703	1	62	0.0	-79.38	440.24	13.05	-66.33
CC1CCCC[N@@H+]1CCC1CCN(C(=O)COCC2=C(C(=O)[O-])N=CO2)CC1	REAL300004496704	0	59	0.0	-89.28	440.79	8.01	-81.27
CC1CCCC[N@H+]1CCC1CCN(C(=O)COCC2=C(C(=O)[O-])N=CO2)CC1	REAL300004496704	1	59	0.0	-86.25	440.81	8.01	-78.24
CC1CCCC[N@@H+]1CCC1CCN(C(=O)C=CC2=CC=C(C(=O)[O-])O2)CC1	REAL300004496705	0	57	0.0	-69.57	420.76	11.69	-57.88
CC1CCCC[N@H+]1CCC1CCN(C(=O)C=CC2=CC=C(C(=O)[O-])O2)CC1	REAL300004496705	1	57	0.0	-69.97	420.79	11.70	-58.27
CC1CCCC[N@@H+]1CCC1CCN(C(=O)[C@H]2CC[C@@H](C(=O)[O-])C2)CC1	REAL300004496706	0	59	0.0	-84.74	406.14	11.32	-73.42
CC1CCCC[N@H+]1CCC1CCN(C(=O)[C@H]2CC[C@@H](C(=O)[O-])C2)CC1	REAL300004496706	1	59	0.0	-84.56	411.39	11.59	-72.97
CC1=CC=C(C(=O)N2CCC(CC[N@H+]3CCCCC3C)CC2)C=C1C(=O)[O-]	REAL300004496707	0	59	0.0	-63.94	422.35	12.37	-51.57
CC1=CC=C(C(=O)N2CCC(CC[N@@H+]3CCCCC3C)CC2)C=C1C(=O)[O-]	REAL300004496707	1	59	0.0	-64.05	415.26	12.05	-52.00
CC1CCCC[N@@H+]1CCC1CCN(C(=O)C2=CN=CC(C(=O)[O-])=C2)CC1	REAL300004496708	0	55	0.0	-74.07	396.74	9.72	-64.35
CC1CCCC[N@H+]1CCC1CCN(C(=O)C2=CN=CC(C(=O)[O-])=C2)CC1	REAL300004496708	1	55	0.0	-73.35	403.49	10.03	-63.32
CC1=NC=C(C(=O)[O-])C=C1C(=O)N1CCC(CC[N@H+]2CCCCC2C)CC1	REAL300004496709	0	58	0.0	-65.86	414.46	10.39	-55.47
CC1=NC=C(C(=O)[O-])C=C1C(=O)N1CCC(CC[N@@H+]2CCCCC2C)CC1	REAL300004496709	1	58	0.0	-65.93	414.71	10.44	-55.49
CC1CCCC[N@@H+]1CCC1CCN(C(=O)CN2C=CC(C(=O)[O-])=N2)CC1	REAL300004496710	0	56	0.0	-99.42	414.15	10.36	-89.06
CC1CCCC[N@H+]1CCC1CCN(C(=O)CN2C=CC(C(=O)[O-])=N2)CC1	REAL300004496710	1	56	0.0	-97.70	407.33	10.04	-87.66
CC1CCCC[N@@H+]1CCC1CCN(C(=O)CCCN2C=CC(C(=O)[O-])=N2)CC1	REAL300004496711	0	62	0.0	-96.82	457.67	11.77	-85.05
CC1CCCC[N@H+]1CCC1CCN(C(=O)CCCN2C=CC(C(=O)[O-])=N2)CC1	REAL300004496711	1	62	0.0	-96.97	457.66	11.77	-85.20
CC1CCCC[N@@H+]1CCC1CCN(C(=O)[C@H]2CC[C@H]2C(=O)[O-])CC1	REAL300004496712	0	56	0.0	-84.19	393.52	11.38	-72.81
CC1CCCC[N@H+]1CCC1CCN(C(=O)[C@H]2CC[C@H]2C(=O)[O-])CC1	REAL300004496712	1	56	0.0	-90.44	394.02	12.24	-78.20
CC1CCCC[N@@H+]1CCC1CCN(C(=O)[C@H]2CC[C@@H](CCC(=O)[O-])O2)CC1	REAL300004496713	0	63	0.0	-86.91	448.73	12.02	-74.89
CC1CCCC[N@H+]1CCC1CCN(C(=O)[C@H]2CC[C@@H](CCC(=O)[O-])O2)CC1	REAL300004496713	1	63	0.0	-87.87	441.10	11.66	-76.21
CC1CCCC[N@@H+]1CCC1CCN(C(=O)CC[C@@H]2C[C@H](C(=O)[O-])CO2)CC1	REAL300004496714	0	63	0.0	-78.37	443.97	10.74	-67.63
CC1CCCC[N@H+]1CCC1CCN(C(=O)CC[C@@H]2C[C@H](C(=O)[O-])CO2)CC1	REAL300004496714	1	63	0.0	-77.81	450.73	11.05	-66.76
CC1CCCC[N@@H+]1CCC1CCN(C(=O)[C@H]2CC[C@H]2C(=O)[O-])CC1	REAL300004496715	0	56	0.0	-84.19	393.52	11.38	-72.81
CC1CCCC[N@H+]1CCC1CCN(C(=O)[C@H]2CC[C@H]2C(=O)[O-])CC1	REAL300004496715	1	56	0.0	-90.44	394.02	12.24	-78.20
CC1CCCC[N@@H+]1CCC1CCN(C(=O)[C@H]2C[C@H]2C(=O)[O-])CC1	REAL300004496716	0	53	0.0	-77.23	382.07	10.66	-66.57
CC1CCCC[N@H+]1CCC1CCN(C(=O)[C@H]2C[C@H]2C(=O)[O-])CC1	REAL300004496716	1	53	0.0	-88.28	371.48	11.30	-76.98
CC1=C(C(=O)N2CCC(CC[N@H+]3CCCCC3C)CC2)OC(C(=O)[O-])=C1	REAL300004496717	0	56	0.0	-61.69	409.37	11.19	-50.50
CC1=C(C(=O)N2CCC(CC[N@@H+]3CCCCC3C)CC2)OC(C(=O)[O-])=C1	REAL300004496717	1	56	0.0	-63.86	402.62	10.99	-52.87
CC1CCCC[N@@H+]1CCC1CCN(C(=O)[C@@H]2C3C=CC(CC3)[C@@H]2C(=O)[O-])CC1	REAL300004496718	0	64	0.0	-83.23	423.91	13.18	-70.05
CC1CCCC[N@H+]1CCC1CCN(C(=O)[C@@H]2C3C=CC(CC3)[C@@H]2C(=O)[O-])CC1	REAL300004496718	1	64	0.0	-77.28	438.16	13.34	-63.94
CCC(C(=O)[O-])C(=O)N1CCC(CC[N@@H+]2CCCCC2C)CC1	REAL300004496719	0	55	0.0	-65.68	381.83	10.16	-55.52
CCC(C(=O)[O-])C(=O)N1CCC(CC[N@H+]2CCCCC2C)CC1	REAL300004496719	1	55	0.0	-65.05	387.11	10.51	-54.54
CC(C)C(C(=O)[O-])C(=O)N1CCC(CC[N@@H+]2CCCCC2C)CC1	REAL300004496720	0	58	0.0	-65.70	397.85	10.73	-54.97
CC(C)C(C(=O)[O-])C(=O)N1CCC(CC[N@H+]2CCCCC2C)CC1	REAL300004496720	1	58	0.0	-56.54	389.21	10.62	-45.92
CC1CCCC[N@@H+]1CCC1CCN(C(=O)[C@H]2CCCC[C@H]2C(=O)[O-])CC1	REAL300004496721	0	62	0.0	-76.45	420.03	12.65	-63.80
CC1CCCC[N@H+]1CCC1CCN(C(=O)[C@H]2CCCC[C@H]2C(=O)[O-])CC1	REAL300004496721	1	62	0.0	-81.23	421.02	12.39	-68.84
CC1CCCC[N@@H+]1CCC1CCN(C(=O)[C@@H]2C[C@H]2C(=O)[O-])CC1	REAL300004496723	0	53	0.0	-73.88	384.61	10.76	-63.12
CC1CCCC[N@H+]1CCC1CCN(C(=O)[C@@H]2C[C@H]2C(=O)[O-])CC1	REAL300004496723	1	53	0.0	-74.18	383.82	10.73	-63.45
CC1CCCC[N@@H+]1CCC1CCN(C(=O)C2(C(=O)[O-])CC2C2=CC=CC=C2)CC1	REAL300004496724	0	63	0.0	-73.45	445.66	13.43	-60.02
CC1CCCC[N@H+]1CCC1CCN(C(=O)C2(C(=O)[O-])CC2C2=CC=CC=C2)CC1	REAL300004496724	1	63	0.0	-66.01	448.61	13.43	-52.58
CC1CCCC[N@@H+]1CCC1CCN(C(=O)C2CC3(CC3C(=O)[O-])C2)CC1	REAL300004496725	0	60	0.0	-73.90	429.86	12.53	-61.37
CC1CCCC[N@H+]1CCC1CCN(C(=O)C2CC3(CC3C(=O)[O-])C2)CC1	REAL300004496725	1	60	0.0	-78.04	422.60	12.20	-65.84
CC1CCCC[N@@H+]1CCC1CCN(C(=O)[C@H]2C[C@@H](C(=O)[O-])C2)CC1	REAL300004496726	0	56	0.0	-78.63	399.20	11.18	-67.45
CC1CCCC[N@H+]1CCC1CCN(C(=O)[C@H]2C[C@@H](C(=O)[O-])C2)CC1	REAL300004496726	1	56	0.0	-77.92	399.08	11.18	-66.74
CC(C)[C@@]1(C(=O)[O-])C[C@@H]1C(=O)N1CCC(CC[N@@H+]2CCCCC2C)CC1	REAL300004496727	0	62	0.0	-91.27	436.99	13.32	-77.95
CC(C)[C@@]1(C(=O)[O-])C[C@@H]1C(=O)N1CCC(CC[N@H+]2CCCCC2C)CC1	REAL300004496727	1	62	0.0	-92.01	430.17	13.01	-79.00
CC1=CC=C(C(=O)[O-])C=C1C(=O)N1CCC(CC[N@H+]2CCCCC2C)CC1	REAL300004496728	0	59	0.0	-69.61	419.21	12.20	-57.41
CC1=CC=C(C(=O)[O-])C=C1C(=O)N1CCC(CC[N@@H+]2CCCCC2C)CC1	REAL300004496728	1	59	0.0	-70.05	419.28	12.20	-57.85
CC1CCCC[N@@H+]1CCC1CCN(C(=O)C2CC(C)(C(=O)[O-])C2)CC1	REAL300004496729	0	59	0.0	-68.52	409.36	11.27	-57.25
CC1CCCC[N@H+]1CCC1CCN(C(=O)C2CC(C)(C(=O)[O-])C2)CC1	REAL300004496729	1	59	0.0	-81.21	410.02	11.28	-69.93
CC1CCCC[N@@H+]1CCC1CCN(C(=O)C2=C(C(=O)[O-])SC=C2)CC1	REAL300004496730	0	53	0.0	-82.83	389.33	11.47	-71.36
CC1CCCC[N@H+]1CCC1CCN(C(=O)C2=C(C(=O)[O-])SC=C2)CC1	REAL300004496730	1	53	0.0	-81.91	390.30	11.56	-70.35
CC1CCCC[N@@H+]1CCC1CCN(C(=O)C2=CC(C(=O)[O-])=NN2)CC1	REAL300004496731	0	53	0.0	-79.73	381.98	8.37	-71.36
CC1CCCC[N@H+]1CCC1CCN(C(=O)C2=CC(C(=O)[O-])=NN2)CC1	REAL300004496731	1	53	0.0	-77.89	384.65	8.31	-69.58
CC1=C(C(=O)[O-])C=NC=C1C(=O)N1CCC(CC[N@H+]2CCCCC2C)CC1	REAL300004496732	0	58	0.0	-71.24	410.42	10.20	-61.04
CC1=C(C(=O)[O-])C=NC=C1C(=O)N1CCC(CC[N@@H+]2CCCCC2C)CC1	REAL300004496732	1	58	0.0	-72.06	409.77	10.22	-61.84
CCCC(C(=O)[O-])C(=O)N1CCC(CC[N@@H+]2CCCCC2C)CC1	REAL300004496733	0	58	0.0	-57.98	394.92	10.82	-47.16
CCCC(C(=O)[O-])C(=O)N1CCC(CC[N@H+]2CCCCC2C)CC1	REAL300004496733	1	58	0.0	-57.35	401.68	11.12	-46.23
CC1=CC(C(=O)[O-])=CC=C1C(=O)N1CCC(CC[N@H+]2CCCCC2C)CC1	REAL300004496734	0	59	0.0	-72.91	419.21	12.21	-60.70
CC1=CC(C(=O)[O-])=CC=C1C(=O)N1CCC(CC[N@@H+]2CCCCC2C)CC1	REAL300004496734	1	59	0.0	-72.93	421.10	12.22	-60.71
CC1CCCC[N@@H+]1CCC1CCN(C(=O)C2=CC=C(C(=O)[O-])C=C2Cl)CC1	REAL300004496735	0	56	0.0	-72.55	413.87	12.02	-60.53
CC1CCCC[N@H+]1CCC1CCN(C(=O)C2=CC=C(C(=O)[O-])C=C2Cl)CC1	REAL300004496735	1	56	0.0	-71.44	415.90	12.07	-59.37
CC1CCCC[N@@H+]1CCC1CCN(C(=O)C2CC3(CC(C(=O)[O-])C3)C2)CC1	REAL300004496736	0	63	0.0	-75.27	440.86	12.72	-62.55
CC1CCCC[N@H+]1CCC1CCN(C(=O)C2CC3(CC(C(=O)[O-])C3)C2)CC1	REAL300004496736	1	63	0.0	-75.55	440.88	12.73	-62.82
COC1=CC(C(=O)[O-])=NC(C(=O)N2CCC(CC[N@@H+]3CCCCC3C)CC2)=C1	REAL300004496737	0	59	0.0	-64.39	426.73	9.93	-54.46
COC1=CC(C(=O)[O-])=NC(C(=O)N2CCC(CC[N@H+]3CCCCC3C)CC2)=C1	REAL300004496737	1	59	0.0	-63.16	426.20	9.96	-53.20
CC1CCCC[N@@H+]1CCC1CCN(C(=O)C2=CC=C(C(=O)[O-])N2C)CC1	REAL300004496738	0	57	0.0	-74.94	401.58	10.82	-64.12
CC1CCCC[N@H+]1CCC1CCN(C(=O)C2=CC=C(C(=O)[O-])N2C)CC1	REAL300004496738	1	57	0.0	-75.47	400.48	10.83	-64.64
CC1CCCC[N@@H+]1CCC1CCN(C(=O)C2(C(=O)[O-])CC=CC2)CC1	REAL300004496739	0	57	0.0	-61.81	393.57	11.15	-50.66
CC1CCCC[N@H+]1CCC1CCN(C(=O)C2(C(=O)[O-])CC=CC2)CC1	REAL300004496739	1	57	0.0	-69.07	395.71	11.18	-57.89
CC1CCCC[N@@H+]1CCC1CCN(C(=O)C2=CC=C(CCC(=O)[O-])C=C2)CC1	REAL300004496740	0	62	0.0	-73.11	452.02	13.48	-59.63
CC1CCCC[N@H+]1CCC1CCN(C(=O)C2=CC=C(CCC(=O)[O-])C=C2)CC1	REAL300004496740	1	62	0.0	-72.73	450.47	13.43	-59.30
CC1=NNC(C(=O)N2CCC(CC[N@H+]3CCCCC3C)CC2)=C1C(=O)[O-]	REAL300004496741	0	56	0.0	-80.58	397.45	9.63	-70.95
CC1=NNC(C(=O)N2CCC(CC[N@@H+]3CCCCC3C)CC2)=C1C(=O)[O-]	REAL300004496741	1	56	0.0	-81.19	396.93	9.68	-71.51
CC1=C(C(=O)[O-])C(C(=O)N2CCC(CC[N@H+]3CCCCC3C)CC2)=NN1	REAL300004496741	1	56	0.0	-83.06	402.99	10.41	-72.65
CC1=C(C(=O)[O-])C(C(=O)N2CCC(CC[N@@H+]3CCCCC3C)CC2)=NN1	REAL300004496741	1	56	0.0	-85.77	396.35	10.12	-75.65
CC1CCCC[N@@H+]1CCC1CCN(C(=O)CC2(CC(=O)[O-])CC2)CC1	REAL300004496742	0	59	0.0	-71.15	421.60	11.98	-59.17
CC1CCCC[N@H+]1CCC1CCN(C(=O)CC2(CC(=O)[O-])CC2)CC1	REAL300004496742	1	59	0.0	-70.78	415.25	11.70	-59.08
CC1CCCC[N@@H+]1CCC1CCN(C(=O)C2CC3(C2)C(C(=O)[O-])C3(F)F)CC1	REAL300004496743	0	60	0.0	-78.68	441.21	12.68	-66.00
CC1CCCC[N@H+]1CCC1CCN(C(=O)C2CC3(C2)C(C(=O)[O-])C3(F)F)CC1	REAL300004496743	1	60	0.0	-79.39	434.43	12.34	-67.05
CC1CCCC[N@@H+]1CCC1CCN(C(=O)C2=CSC(C(=O)[O-])=N2)CC1	REAL300004496744	0	52	0.0	-55.92	394.58	9.83	-46.09
CC1CCCC[N@H+]1CCC1CCN(C(=O)C2=CSC(C(=O)[O-])=N2)CC1	REAL300004496744	1	52	0.0	-55.41	394.57	9.82	-45.59
COC(C(=O)[O-])C(=O)N1CCC(CC[N@@H+]2CCCCC2C)CC1	REAL300004496745	0	53	0.0	-71.35	373.82	9.29	-62.06
COC(C(=O)[O-])C(=O)N1CCC(CC[N@H+]2CCCCC2C)CC1	REAL300004496745	1	53	0.0	-70.38	380.72	9.61	-60.77
CC1CCCC[N@@H+]1CCC1CCN(C(=O)[C@@]2(C)C[C@H]2C(=O)[O-])CC1	REAL300004496746	0	56	0.0	-61.29	385.92	10.39	-50.90
CC1CCCC[N@H+]1CCC1CCN(C(=O)[C@@]2(C)C[C@H]2C(=O)[O-])CC1	REAL300004496746	1	56	0.0	-87.07	395.97	11.91	-75.16
CC1=C(C(=O)N2CCC(CC[N@H+]3CCCCC3C)CC2)C=C(C(=O)[O-])S1	REAL300004496747	0	56	0.0	-68.06	412.70	11.43	-56.63
CC1=C(C(=O)N2CCC(CC[N@@H+]3CCCCC3C)CC2)C=C(C(=O)[O-])S1	REAL300004496747	1	56	0.0	-67.79	412.80	11.42	-56.37
CC1=C(C(=O)[O-])C=CC(F)=C1C(=O)N1CCC(CC[N@H+]2CCCCC2C)CC1	REAL300004496748	0	59	0.0	-66.99	429.50	12.30	-54.69
CC1=C(C(=O)[O-])C=CC(F)=C1C(=O)N1CCC(CC[N@@H+]2CCCCC2C)CC1	REAL300004496748	1	59	0.0	-71.02	429.52	12.29	-58.73
CC1CCCC[N@@H+]1CCC1CCN(C(=O)CCC2=CC=CN=C2C(=O)[O-])CC1	REAL300004496749	0	61	0.0	-77.89	434.87	11.40	-66.49
CC1CCCC[N@H+]1CCC1CCN(C(=O)CCC2=CC=CN=C2C(=O)[O-])CC1	REAL300004496749	1	61	0.0	-77.83	441.57	11.70	-66.13
CC1CCCC[N@@H+]1CCC1CCN(C(=O)C23CC(C(=O)[O-])(C2)CO3)CC1	REAL300004496750	0	58	0.0	-70.28	409.14	9.73	-60.55
CC1CCCC[N@H+]1CCC1CCN(C(=O)C23CC(C(=O)[O-])(C2)CO3)CC1	REAL300004496750	1	58	0.0	-70.52	409.14	9.74	-60.78
CC(C(=O)[O-])C(=O)N1CCC(CC[N@@H+]2CCCCC2C)CC1	REAL300004496751	0	52	0.0	-66.65	364.91	9.49	-57.16
CC(C(=O)[O-])C(=O)N1CCC(CC[N@H+]2CCCCC2C)CC1	REAL300004496751	1	52	0.0	-72.25	364.46	9.48	-62.77
CC1CCCC[N@@H+]1CCC1CCN(C(=O)/C=C/C2=CC=C(C(=O)[O-])C=C2)CC1	REAL300004496752	0	60	0.0	-77.77	441.46	13.41	-64.36
CC1CCCC[N@H+]1CCC1CCN(C(=O)/C=C/C2=CC=C(C(=O)[O-])C=C2)CC1	REAL300004496752	1	60	0.0	-78.80	434.67	13.10	-65.70
CC1CC1(C(=O)[O-])C(=O)N1CCC(CC[N@@H+]2CCCCC2C)CC1	REAL300004496753	0	56	0.0	-71.60	398.12	11.01	-60.59
CC1CC1(C(=O)[O-])C(=O)N1CCC(CC[N@H+]2CCCCC2C)CC1	REAL300004496753	1	56	0.0	-68.12	394.80	11.01	-57.11
CC1CCCC[N@@H+]1CCC1CCN(C(=O)C2(C(=O)[O-])CC3(CCC3)C2)CC1	REAL300004496754	0	63	0.0	-64.04	426.89	12.19	-51.85
CC1CCCC[N@H+]1CCC1CCN(C(=O)C2(C(=O)[O-])CC3(CCC3)C2)CC1	REAL300004496754	1	63	0.0	-63.72	426.71	12.20	-51.52
CC1CCCC[N@@H+]1CCC1CCN(C(=O)C2=C(C(=O)[O-])C=NN2C)CC1	REAL300004496755	0	56	0.0	-73.19	407.92	9.22	-63.97
CC1CCCC[N@H+]1CCC1CCN(C(=O)C2=C(C(=O)[O-])C=NN2C)CC1	REAL300004496755	1	56	0.0	-80.67	408.22	9.30	-71.37
CC1CCCC[N@@H+]1CCC1CCN(C(=O)C2=CC3=C(N2)C(C(=O)[O-])=CO3)CC1	REAL300004496756	0	57	0.0	-67.10	414.67	10.26	-56.84
CC1CCCC[N@H+]1CCC1CCN(C(=O)C2=CC3=C(N2)C(C(=O)[O-])=CO3)CC1	REAL300004496756	1	57	0.0	-66.65	414.70	10.28	-56.37
CC1=C(C(=O)[O-])C=CC=C1C(=O)N1CCC(CC[N@H+]2CCCCC2C)CC1	REAL300004496757	0	59	0.0	-77.50	415.21	12.06	-65.44
CC1=C(C(=O)[O-])C=CC=C1C(=O)N1CCC(CC[N@@H+]2CCCCC2C)CC1	REAL300004496757	1	59	0.0	-78.85	414.19	12.07	-66.78
CC1CCCC[N@@H+]1CCC1CCN(C(=O)C=CC2=CC=C(C(=O)[O-])N=C2)CC1	REAL300004496758	0	59	0.0	-78.66	437.20	11.62	-67.04
CC1CCCC[N@H+]1CCC1CCN(C(=O)C=CC2=CC=C(C(=O)[O-])N=C2)CC1	REAL300004496758	1	59	0.0	-79.37	430.49	11.32	-68.05
C=C1CCC1(C(=O)[O-])C(=O)N1CCC(CC[N@H+]2CCCCC2C)CC1	REAL300004496759	0	57	0.0	-63.35	404.63	11.27	-52.08
C=C1CCC1(C(=O)[O-])C(=O)N1CCC(CC[N@@H+]2CCCCC2C)CC1	REAL300004496759	1	57	0.0	-68.27	402.09	11.16	-57.11
CC1CCCC[N@@H+]1CCC1CCN(C(=O)C2=CC(C(=O)[O-])=CS2)CC1	REAL300004496760	0	53	0.0	-81.74	391.71	10.53	-71.21
CC1CCCC[N@H+]1CCC1CCN(C(=O)C2=CC(C(=O)[O-])=CS2)CC1	REAL300004496760	1	53	0.0	-82.58	391.76	10.56	-72.02
CC1CCCC[N@@H+]1CCC1CCN(C(=O)[C@@H]2[C@H]3CC[C@H](O3)[C@@H]2C(=O)[O-])CC1	REAL300004496761	0	61	0.0	-76.15	417.20	10.33	-65.82
CC1CCCC[N@H+]1CCC1CCN(C(=O)[C@@H]2[C@H]3CC[C@H](O3)[C@@H]2C(=O)[O-])CC1	REAL300004496761	1	61	0.0	-83.70	420.44	10.26	-73.44
CC(C)[C@]1(C(=O)N2CCC(CC[N@@H+]3CCCCC3C)CC2)C[C@H]1C(=O)[O-]	REAL300004496762	0	62	0.0	-86.55	429.27	12.56	-73.99
CC(C)[C@]1(C(=O)N2CCC(CC[N@H+]3CCCCC3C)CC2)C[C@H]1C(=O)[O-]	REAL300004496762	1	62	0.0	-61.84	426.20	11.78	-50.06
CC1=CC(C(=O)[O-])=CC=C1CC(=O)N1CCC(CC[N@H+]2CCCCC2C)CC1	REAL300004496763	0	62	0.0	-89.21	449.82	13.44	-75.77
CC1=CC(C(=O)[O-])=CC=C1CC(=O)N1CCC(CC[N@@H+]2CCCCC2C)CC1	REAL300004496763	1	62	0.0	-88.55	449.34	13.37	-75.18
CC1CCCC[N@@H+]1CCC1CCN(C(=O)CC2=CC(C(=O)[O-])=CS2)CC1	REAL300004496764	0	56	0.0	-84.02	424.26	12.05	-71.97
CC1CCCC[N@H+]1CCC1CCN(C(=O)CC2=CC(C(=O)[O-])=CS2)CC1	REAL300004496764	1	56	0.0	-86.60	417.44	11.73	-74.87
CC1CCCC[N@@H+]1CCC1CCN(C(=O)CC2=CC=C(C(=O)[O-])C(F)=C2)CC1	REAL300004496765	0	59	0.0	-89.84	437.26	12.95	-76.89
CC1CCCC[N@H+]1CCC1CCN(C(=O)CC2=CC=C(C(=O)[O-])C(F)=C2)CC1	REAL300004496765	1	59	0.0	-90.33	430.44	12.63	-77.70
CC1CCCC[N@@H+]1CCC1CCN(C(=O)[C@H]2[C@@H](C(=O)[O-])C2(C)C)CC1	REAL300004496766	0	59	0.0	-80.41	407.16	11.43	-68.98
CC1CCCC[N@H+]1CCC1CCN(C(=O)[C@H]2[C@@H](C(=O)[O-])C2(C)C)CC1	REAL300004496766	1	59	0.0	-74.97	414.07	11.74	-63.23
CC1CCCC[N@@H+]1CCC1CCN(C(=O)C23CCC(C(=O)[O-])(CC2)CC3)CC1	REAL300004496767	0	66	0.0	-75.78	435.33	12.19	-63.59
CC1CCCC[N@H+]1CCC1CCN(C(=O)C23CCC(C(=O)[O-])(CC2)CC3)CC1	REAL300004496767	1	66	0.0	-76.13	436.30	12.25	-63.88
CN(C)C1=NC=CC(CNC(=O)C[N@@H+]2CCCC(C(=O)[O-])C2)=N1	REAL300004496835	0	46	0.0	-48.72	356.35	7.93	-40.79
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CC1=CC=C(CC2CCN(C(=O)C[N@@H+]3CCCC(C(=O)[O-])C3)CC2)C=C1C	REAL300004497084	0	59	0.0	-46.82	431.10	12.92	-33.90
CC1=CC=C(CC2CCN(C(=O)C[N@H+]3CCCC(C(=O)[O-])C3)CC2)C=C1C	REAL300004497084	1	59	0.0	-43.94	424.33	12.48	-31.46
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O=C([O-])C1=CC=C(C(=O)NC2CCCC3C[N@@H+](CC4=CC=CC=C4)CC32)C=C1	REAL300004497132	1	54	0.0	-78.97	416.72	11.79	-67.18
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O=C([O-])C1=CC=CC(C(=O)NC2CCCC3C[N@@H+](CC4=CC=CC=C4)CC32)=C1	REAL300004497133	1	54	0.0	-89.55	415.54	11.79	-77.76
O=C([O-])C1=CC=C(C(=O)NC2CCCC3C[N@H+](CC4=CC=CC=C4)CC32)S1	REAL300004497134	0	51	0.0	-69.99	411.01	10.96	-59.03
O=C([O-])C1=CC=C(C(=O)NC2CCCC3C[N@@H+](CC4=CC=CC=C4)CC32)S1	REAL300004497134	1	51	0.0	-71.00	405.85	11.41	-59.59
O=C([O-])C1=CC=CC(C(=O)NC2CCCC3C[N@H+](CC4=CC=CC=C4)CC32)=N1	REAL300004497135	0	53	0.0	-62.03	409.67	10.53	-51.50
O=C([O-])C1=CC=CC(C(=O)NC2CCCC3C[N@@H+](CC4=CC=CC=C4)CC32)=N1	REAL300004497135	1	53	0.0	-61.19	413.75	10.08	-51.11
O=C([O-])C1=CC(C(=O)NC2CCCC3C[N@H+](CC4=CC=CC=C4)CC32)=CC=N1	REAL300004497136	0	53	0.0	-93.43	407.66	10.50	-82.93
O=C([O-])C1=CC(C(=O)NC2CCCC3C[N@@H+](CC4=CC=CC=C4)CC32)=CC=N1	REAL300004497136	1	53	0.0	-91.67	411.62	10.03	-81.64
O=C([O-])C1=CC=C(C(=O)NC2CCCC3C[N@H+](CC4=CC=CC=C4)CC32)O1	REAL300004497137	0	51	0.0	-64.72	397.99	10.65	-54.07
O=C([O-])C1=CC=C(C(=O)NC2CCCC3C[N@@H+](CC4=CC=CC=C4)CC32)O1	REAL300004497137	1	51	0.0	-63.51	403.16	10.18	-53.33
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O=C([O-])C1(C(=O)NC2CCCC3C[N@H+](CC4=CC=CC=C4)CC32)CC1	REAL300004497140	0	51	0.0	-49.28	382.73	10.84	-38.44
O=C([O-])C1(C(=O)NC2CCCC3C[N@@H+](CC4=CC=CC=C4)CC32)CC1	REAL300004497140	1	51	0.0	-58.76	389.34	10.37	-48.39
O=C([O-])C1CCCC(C(=O)NC2CCCC3C[N@H+](CC4=CC=CC=C4)CC32)C1	REAL300004497141	0	60	0.0	-91.32	431.17	12.34	-78.98
O=C([O-])C1CCCC(C(=O)NC2CCCC3C[N@@H+](CC4=CC=CC=C4)CC32)C1	REAL300004497141	1	60	0.0	-88.63	435.11	11.88	-76.75
O=C([O-])C1=CC=C(C(=O)NC2CCCC3C[N@H+](CC4=CC=CC=C4)CC32)C=N1	REAL300004497142	0	53	0.0	-77.45	411.42	10.01	-67.44
O=C([O-])C1=CC=C(C(=O)NC2CCCC3C[N@@H+](CC4=CC=CC=C4)CC32)C=N1	REAL300004497142	1	53	0.0	-77.33	405.53	10.50	-66.83
O=C([O-])C1=CC=C(C(=O)NC2CCCC3C[N@H+](CC4=CC=CC=C4)CC32)N=C1	REAL300004497143	0	53	0.0	-67.44	414.11	10.07	-57.37
O=C([O-])C1=CC=C(C(=O)NC2CCCC3C[N@@H+](CC4=CC=CC=C4)CC32)N=C1	REAL300004497143	1	53	0.0	-66.65	413.03	10.07	-56.58
CC(C)(CC(=O)[O-])CC(=O)NC1CCCC2C[N@H+](CC3=CC=CC=C3)CC21	REAL300004497144	0	59	0.0	-78.73	420.73	11.68	-67.05
CC(C)(CC(=O)[O-])CC(=O)NC1CCCC2C[N@@H+](CC3=CC=CC=C3)CC21	REAL300004497144	1	59	0.0	-77.23	424.61	11.20	-66.03
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O=C([O-])C1=CC=C(C(=O)NC2CCCC3C[N@@H+](CC4=CC=CC=C4)CC32)C(F)=C1	REAL300004497145	1	54	0.0	-79.01	419.97	11.83	-67.18
O=C([O-])C1=CN=C(C(=O)NC2CCCC3C[N@H+](CC4=CC=CC=C4)CC32)C=N1	REAL300004497146	0	52	0.0	-70.00	409.71	8.21	-61.79
O=C([O-])C1=CN=C(C(=O)NC2CCCC3C[N@@H+](CC4=CC=CC=C4)CC32)C=N1	REAL300004497146	1	52	0.0	-69.90	402.64	8.67	-61.23
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O=C([O-])[C@H]1CC[C@H](C(=O)NC2CCCC3C[N@@H+](CC4=CC=CC=C4)CC32)CC1	REAL300004497147	1	60	0.0	-76.95	440.32	11.99	-64.96
O=C([O-])C1CCC(C(=O)NC2CCCC3C[N@H+](CC4=CC=CC=C4)CC32)CC1	REAL300004497148	0	60	0.0	-78.15	441.70	12.04	-66.11
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O=C([O-])C1=CC=C(CC(=O)NC2CCCC3C[N@H+](CC4=CC=CC=C4)CC32)C=C1	REAL300004497149	0	57	0.0	-92.42	436.22	12.92	-79.50
O=C([O-])C1=CC=C(CC(=O)NC2CCCC3C[N@@H+](CC4=CC=CC=C4)CC32)C=C1	REAL300004497149	1	57	0.0	-91.01	440.12	12.44	-78.57
O=C([O-])C1=CN(CC(=O)NC2CCCC3C[N@H+](CC4=CC=CC=C4)CC32)N=N1	REAL300004497150	0	53	0.0	-94.03	413.39	8.91	-85.12
O=C([O-])C1=CN(CC(=O)NC2CCCC3C[N@@H+](CC4=CC=CC=C4)CC32)N=N1	REAL300004497150	1	53	0.0	-91.75	417.45	8.47	-83.28
CC1=NC(C(=O)NC2CCCC3C[N@H+](CC4=CC=CC=C4)CC32)=CC=C1C(=O)[O-]	REAL300004497151	0	56	0.0	-68.73	425.21	11.04	-57.69
CC1=NC(C(=O)NC2CCCC3C[N@@H+](CC4=CC=CC=C4)CC32)=CC=C1C(=O)[O-]	REAL300004497151	1	56	0.0	-66.98	429.32	10.59	-56.39
O=C([O-])C1=CC=C(C(=O)NC2CCCC3C[N@H+](CC4=CC=CC=C4)CC32)C=C1	REAL300004497152	0	54	0.0	-79.58	411.55	12.26	-67.32
O=C([O-])C1=CC=C(C(=O)NC2CCCC3C[N@@H+](CC4=CC=CC=C4)CC32)C=C1	REAL300004497152	1	54	0.0	-78.97	416.72	11.79	-67.18
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O=C([O-])CC1=C(C(=O)NC2CCCC3C[N@@H+](CC4=CC=CC=C4)CC32)C=CO1	REAL300004497155	1	54	0.0	-79.56	412.34	11.21	-68.35
CC1=COC(CC(=O)[O-])=C1C(=O)NC1CCCC2C[N@H+](CC3=CC=CC=C3)CC21	REAL300004497156	0	57	0.0	-68.37	439.33	11.84	-56.53
CC1=COC(CC(=O)[O-])=C1C(=O)NC1CCCC2C[N@@H+](CC3=CC=CC=C3)CC21	REAL300004497156	1	57	0.0	-47.82	438.94	11.80	-36.02
O=C([O-])C1=CC=NC(C(=O)NC2CCCC3C[N@H+](CC4=CC=CC=C4)CC32)=C1	REAL300004497157	0	53	0.0	-78.09	409.15	10.54	-67.55
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O=C([O-])C1(C(=O)NC2CCCC3C[N@H+](CC4=CC=CC=C4)CC32)CC=CC1	REAL300004497208	0	55	0.0	-53.90	413.54	11.32	-42.58
O=C([O-])C1(C(=O)NC2CCCC3C[N@@H+](CC4=CC=CC=C4)CC32)CC=CC1	REAL300004497208	1	55	0.0	-51.28	404.74	11.84	-39.44
CC1=NNC(C(=O)NC2CCCC3C[N@H+](CC4=CC=CC=C4)CC32)=C1C(=O)[O-]	REAL300004497209	0	54	0.0	-82.61	405.98	10.08	-72.53
CC1=NNC(C(=O)NC2CCCC3C[N@@H+](CC4=CC=CC=C4)CC32)=C1C(=O)[O-]	REAL300004497209	1	54	0.0	-83.44	412.29	9.61	-73.83
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O=C([O-])CC1(CC(=O)NC2CCCC3C[N@@H+](CC4=CC=CC=C4)CC32)CC1	REAL300004497210	1	57	0.0	-63.04	427.11	11.54	-51.50
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COC(C(=O)[O-])C(=O)NC1CCCC2C[N@H+](CC3=CC=CC=C3)CC21	REAL300004497212	0	51	0.0	-67.92	386.05	9.99	-57.93
COC(C(=O)[O-])C(=O)NC1CCCC2C[N@@H+](CC3=CC=CC=C3)CC21	REAL300004497212	1	51	0.0	-68.35	387.01	9.96	-58.39
C[C@]1(C(=O)NC2CCCC3C[N@H+](CC4=CC=CC=C4)CC32)C[C@H]1C(=O)[O-]	REAL300004497213	0	54	0.0	-89.09	409.13	11.25	-77.84
C[C@]1(C(=O)NC2CCCC3C[N@@H+](CC4=CC=CC=C4)CC32)C[C@H]1C(=O)[O-]	REAL300004497213	1	54	0.0	-87.81	400.07	12.27	-75.54
CC1=C(C(=O)NC2CCCC3C[N@H+](CC4=CC=CC=C4)CC32)C=C(C(=O)[O-])S1	REAL300004497214	0	54	0.0	-65.15	424.83	11.64	-53.51
CC1=C(C(=O)NC2CCCC3C[N@@H+](CC4=CC=CC=C4)CC32)C=C(C(=O)[O-])S1	REAL300004497214	1	54	0.0	-64.85	426.06	11.66	-53.19
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CC1CC1(C(=O)[O-])C(=O)NC1CCCC2C[N@H+](CC3=CC=CC=C3)CC21	REAL300004497217	0	54	0.0	-56.84	397.65	11.49	-45.35
CC1CC1(C(=O)[O-])C(=O)NC1CCCC2C[N@@H+](CC3=CC=CC=C3)CC21	REAL300004497217	1	54	0.0	-58.73	405.27	11.04	-47.69
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O=C([O-])C1(C(=O)NC2CCCC3C[N@@H+](CC4=CC=CC=C4)CC32)CC2(CCC2)C1	REAL300004497218	1	61	0.0	-49.09	446.65	12.50	-36.59
CN1N=CC(C(=O)[O-])=C1C(=O)NC1CCCC2C[N@H+](CC3=CC=CC=C3)CC21	REAL300004497219	0	54	0.0	-64.63	417.82	9.69	-54.94
CN1N=CC(C(=O)[O-])=C1C(=O)NC1CCCC2C[N@@H+](CC3=CC=CC=C3)CC21	REAL300004497219	1	54	0.0	-62.48	416.14	9.74	-52.74
CC1=C(C(=O)[O-])C=CC=C1C(=O)NC1CCCC2C[N@H+](CC3=CC=CC=C3)CC21	REAL300004497220	0	57	0.0	-87.97	426.85	12.35	-75.62
CC1=C(C(=O)[O-])C=CC=C1C(=O)NC1CCCC2C[N@@H+](CC3=CC=CC=C3)CC21	REAL300004497220	1	57	0.0	-85.86	425.71	12.34	-73.52
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O=C([O-])C1=CSC(C(=O)NC2CCCC3C[N@@H+](CC4=CC=CC=C4)CC32)=C1	REAL300004497222	1	51	0.0	-84.77	409.95	10.80	-73.97
O=C([O-])[C@H]1[C@@H]2CC[C@@H](O2)[C@H]1C(=O)NC1CCCC2C[N@H+](CC3=CC=CC=C3)CC21	REAL300004497223	0	59	0.0	-62.14	436.89	10.13	-52.01
O=C([O-])[C@H]1[C@@H]2CC[C@@H](O2)[C@H]1C(=O)NC1CCCC2C[N@@H+](CC3=CC=CC=C3)CC21	REAL300004497223	1	59	0.0	-82.30	437.07	10.11	-72.19
CC(C)[C@]1(C(=O)NC2CCCC3C[N@H+](CC4=CC=CC=C4)CC32)C[C@H]1C(=O)[O-]	REAL300004497224	0	60	0.0	-73.96	436.23	12.26	-61.70
CC(C)[C@]1(C(=O)NC2CCCC3C[N@@H+](CC4=CC=CC=C4)CC32)C[C@H]1C(=O)[O-]	REAL300004497224	1	60	0.0	-55.46	439.03	12.25	-43.21
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CC1(C)[C@H](C(=O)[O-])[C@@H]1C(=O)NC1CCCC2C[N@@H+](CC3=CC=CC=C3)CC21	REAL300004497226	1	57	0.0	-65.45	418.07	11.78	-53.67
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O=C([O-])C1=CC=C(C(=O)NCC2([NH+]3CCOCC3)CCOCC2)C=C1	REAL300004497301	1	49	0.0	-76.68	353.20	6.03	-70.65
O=C([O-])COC1=CC=CC(C(=O)NCC2([NH+]3CCOCC3)CCOCC2)=C1	REAL300004497302	1	53	0.0	-82.93	387.35	5.54	-77.39
O=C([O-])C1=CC=CC(C(=O)NCC2([NH+]3CCOCC3)CCOCC2)=C1	REAL300004497303	1	49	0.0	-86.01	355.94	5.22	-80.79
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O=C([O-])C1CCCC(C(=O)NCC2([NH+]3CCOCC3)CCOCC2)C1	REAL300004497316	1	55	0.0	-84.36	375.00	5.26	-79.10
CC(C)(CC(=O)[O-])CC(=O)NCC1([NH+]2CCOCC2)CCOCC1	REAL300004497319	1	54	0.0	-75.73	362.37	5.45	-70.28
O=C([O-])[C@H]1CC[C@H](C(=O)NCC2([NH+]3CCOCC3)CCOCC2)CC1	REAL300004497322	1	55	0.0	-74.61	382.42	5.49	-69.12
O=C([O-])C1CCC(C(=O)NCC2([NH+]3CCOCC3)CCOCC2)CC1	REAL300004497323	1	55	0.0	-76.17	379.34	6.26	-69.91
O=C([O-])C1=CC=C(CC(=O)NCC2([NH+]3CCOCC3)CCOCC2)C=C1	REAL300004497324	1	52	0.0	-89.74	377.88	6.70	-83.04
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CC(C)(C(=O)[O-])C(=O)NCC1([NH+]2CCOCC2)CCOCC1	REAL300004497335	1	48	0.0	-78.43	331.94	5.19	-73.24
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CC(C)(CC(=O)[O-])CC(=O)NCC1([NH+]2CCOCC2)CCOCC1	REAL300004497339	1	54	0.0	-75.73	362.37	5.45	-70.28
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CC(CC(=O)[O-])CC(=O)NCC1([NH+]2CCOCC2)CCOCC1	REAL300004497341	1	51	0.0	-77.28	352.62	5.08	-72.20
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C[C@@H]1C[C@H](C(=O)NCC2([NH+]3CCOCC3)CCOCC2)O[C@H]1C(=O)[O-]	REAL300004497355	1	53	0.0	-77.59	378.61	4.75	-72.84
CC(C)(CCC(=O)[O-])C(=O)NCC1([NH+]2CCOCC2)CCOCC1	REAL300004497356	1	54	0.0	-81.06	370.06	5.53	-75.53
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CC1(C(=O)[O-])CC(C(=O)NCC2([NH+]3CCOCC3)CCOCC2)C1	REAL300004497386	1	52	0.0	-82.01	363.36	5.47	-76.54
CCCC(C(=O)[O-])C(=O)NCC1([NH+]2CCOCC2)CCOCC1	REAL300004497390	1	51	0.0	-46.92	349.35	4.96	-41.96
CC1=CC(C(=O)[O-])=CC=C1C(=O)NCC1([NH+]2CCOCC2)CCOCC1	REAL300004497391	1	52	0.0	-75.40	371.97	5.90	-69.50
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C[C@]1(C(=O)NCC2([NH+]3CCOCC3)CCOCC2)C[C@H]1C(=O)[O-]	REAL300004497403	1	49	0.0	-80.42	349.38	4.97	-75.45
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O=C([O-])C1(C(=O)NCC2C[N@@H+](CC3=CC=CC=C3)CCCO2)CC1	REAL300004497952	1	48	0.0	-58.10	369.82	7.94	-50.16
O=C([O-])C1CCCC(C(=O)NCC2C[N@H+](CC3=CC=CC=C3)CCCO2)C1	REAL300004497953	0	57	0.0	-83.65	422.39	9.99	-73.66
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CC(C)(CC(=O)[O-])CC(=O)NCC1C[N@H+](CC2=CC=CC=C2)CCCO1	REAL300004497956	0	56	0.0	-75.29	405.76	8.89	-66.40
CC(C)(CC(=O)[O-])CC(=O)NCC1C[N@@H+](CC2=CC=CC=C2)CCCO1	REAL300004497956	1	56	0.0	-75.63	406.51	8.81	-66.82
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O=C([O-])C1=CC=C(CC(=O)NCC2C[N@H+](CC3=CC=CC=C3)CCCO2)C=C1	REAL300004497961	0	54	0.0	-87.23	422.97	10.09	-77.14
O=C([O-])C1=CC=C(CC(=O)NCC2C[N@@H+](CC3=CC=CC=C3)CCCO2)C=C1	REAL300004497961	1	54	0.0	-87.19	422.02	10.06	-77.13
O=C([O-])C1=CN(CC(=O)NCC2C[N@H+](CC3=CC=CC=C3)CCCO2)N=N1	REAL300004497962	0	50	0.0	-88.59	400.12	6.06	-82.53
O=C([O-])C1=CN(CC(=O)NCC2C[N@@H+](CC3=CC=CC=C3)CCCO2)N=N1	REAL300004497962	1	50	0.0	-88.69	399.17	6.04	-82.65
CC1=NC(C(=O)NCC2C[N@H+](CC3=CC=CC=C3)CCCO2)=CC=C1C(=O)[O-]	REAL300004497963	0	53	0.0	-69.56	411.97	8.19	-61.37
CC1=NC(C(=O)NCC2C[N@@H+](CC3=CC=CC=C3)CCCO2)=CC=C1C(=O)[O-]	REAL300004497963	1	53	0.0	-68.98	411.02	8.16	-60.82
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O=C([O-])CC1=CC=CC(C(=O)NCC2C[N@@H+](CC3=CC=CC=C3)CCCO2)=C1	REAL300004497966	1	54	0.0	-81.17	419.15	10.19	-70.98
O=C([O-])CC1=C(C(=O)NCC2C[N@H+](CC3=CC=CC=C3)CCCO2)C=CO1	REAL300004497967	0	51	0.0	-80.28	400.75	8.33	-71.95
O=C([O-])CC1=C(C(=O)NCC2C[N@@H+](CC3=CC=CC=C3)CCCO2)C=CO1	REAL300004497967	1	51	0.0	-80.44	399.80	8.29	-72.15
CC1=COC(CC(=O)[O-])=C1C(=O)NCC1C[N@H+](CC2=CC=CC=C2)CCCO1	REAL300004497968	0	54	0.0	-79.10	425.90	8.99	-70.11
CC1=COC(CC(=O)[O-])=C1C(=O)NCC1C[N@@H+](CC2=CC=CC=C2)CCCO1	REAL300004497968	1	54	0.0	-66.90	426.65	8.92	-57.98
O=C([O-])C1=CC=NC(C(=O)NCC2C[N@H+](CC3=CC=CC=C3)CCCO2)=C1	REAL300004497969	0	50	0.0	-76.07	395.90	7.69	-68.38
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CC[N@@H+]1CCOC(C(=O)NC(CC2=CC=NC=C2)C(=O)[O-])C1	REAL300004502341	1	43	0.0	-70.58	344.86	6.29	-64.29
CC[N@H+]1CCOC(C(=O)NC(CC2=CC=NC=C2)C(=O)[O-])C1	REAL300004502341	1	43	0.0	-53.46	337.73	6.12	-47.34
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CC[NH+](CC)CCOC1=CC=C(C(=O)NC(CC2=CC=NC=C2)C(=O)[O-])C=C1	REAL300004502407	0	55	0.0	-81.64	432.84	9.81	-71.83
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CC1CCC(C)[NH+]1CC(=O)NC(CC1=CC=NC=C1)C(=O)[O-]	REAL300004502529	0	45	0.0	-55.68	346.87	7.21	-48.47
C[NH+](C)CC1=CC=CC(C(=O)NC(CC2=CC=NC=C2)C(=O)[O-])=C1	REAL300004502530	0	45	0.0	-73.54	367.28	8.67	-64.87
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CC[NH+]1CCN(CCC(=O)NC(CC2=CC=NC=C2)C(=O)[O-])CC1	REAL300004502583	0	50	0.0	-71.21	387.18	5.69	-65.52
CCN1CC[NH+](CCC(=O)NC(CC2=CC=NC=C2)C(=O)[O-])CC1	REAL300004502583	1	50	0.0	-64.70	388.34	5.84	-58.86
CC(C)C1=[NH+]C=CN1CCC(=O)NC(CC1=CC=NC=C1)C(=O)[O-]	REAL300004502590	1	46	0.0	-59.99	374.49	8.32	-51.67
CC(C(=O)NC(CC1=CC=NC=C1)C(=O)[O-])[NH+]1CCCCCC1	REAL300004502621	0	48	0.0	-54.59	359.74	7.60	-46.99
C[N@@H+]1CCC2=C(C1)C1=CC(C(=O)NC(CC3=CC=NC=C3)C(=O)[O-])=CC=C1N2	REAL300004502655	1	50	0.0	-81.37	402.68	9.12	-72.25
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CC[NH+](CC)CC1=CC=C(C(=O)NC(CC2=CC=NC=C2)C(=O)[O-])O1	REAL300004502698	0	48	0.0	-73.98	389.27	8.37	-65.61
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CC1=CC=C(N2CCC(C(=O)NC(CC3=CC=NC=C3)C(=O)[O-])CC2)[NH+]=C1	REAL300004502701	1	51	0.0	-70.28	403.13	8.24	-62.04
C[N@H+](CC(=O)NC(CC1=CC=NC=C1)C(=O)[O-])CC1=CC=CC=C1	REAL300004502702	1	45	0.0	-61.93	366.39	8.79	-53.14
C[N@@H+](CC(=O)NC(CC1=CC=NC=C1)C(=O)[O-])CC1=CC=CC=C1	REAL300004502702	1	45	0.0	-62.63	366.63	8.72	-53.91
CC(C)[NH+]1CCN(C2=CC=C(C(=O)NC(CC3=CC=NC=C3)C(=O)[O-])C=C2)CC1	REAL300004502706	0	57	0.0	-81.88	435.90	9.06	-72.82
O=C([O-])C(CC1=CC=NC=C1)NC(=O)C1=CN(C2=CC=[NH+]C=C2)N=C1	REAL300004502721	1	40	0.0	-77.66	349.28	6.56	-71.10
C[NH+](C)CC1=CC(C(=O)NC(CC2=CC=NC=C2)C(=O)[O-])=NO1	REAL300004502745	1	41	0.0	-78.97	348.08	6.11	-72.86
CC1C[N@H+](CC2=CC=CC=C2)CC1C(=O)NC(CC1=CC=NC=C1)C(=O)[O-]	REAL300004502749	0	52	0.0	-74.40	410.26	9.93	-64.47
CC1C[N@@H+](CC2=CC=CC=C2)CC1C(=O)NC(CC1=CC=NC=C1)C(=O)[O-]	REAL300004502749	1	52	0.0	-68.54	409.63	10.12	-58.42
CC(C)[N@@H+]1CCCC1C(=O)NC(CC1=CC=NC=C1)C(=O)[O-]	REAL300004502767	0	45	0.0	-52.29	342.57	7.50	-44.79
CC(C)[N@H+]1CCCC1C(=O)NC(CC1=CC=NC=C1)C(=O)[O-]	REAL300004502767	1	45	0.0	-59.93	337.43	7.17	-52.76
C[NH+](C)CCOC1=CC=C(C=CC(=O)NC(CC2=CC=NC=C2)C(=O)[O-])C=C1	REAL300004502774	0	53	0.0	-82.18	432.40	9.61	-72.57
C[NH+]1CCC(OCC(=O)NC(CC2=CC=NC=C2)C(=O)[O-])CC1	REAL300004502787	0	46	0.0	-77.30	369.86	7.21	-70.09
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CCC[N@@H+]1CCCC(C(=O)NC(CC2=CC=NC=C2)C(=O)[O-])C1	REAL300004502942	0	48	0.0	-66.22	373.70	8.14	-58.08
CCC[N@H+]1CCCC(C(=O)NC(CC2=CC=NC=C2)C(=O)[O-])C1	REAL300004502942	1	48	0.0	-55.82	367.47	8.35	-47.47
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CC(C)[N@@H+]1CCCC(C(=O)NC(CC2=CC=NC=C2)C(=O)[O-])C1	REAL300004503155	0	48	0.0	-64.62	368.88	7.91	-56.71
CC(C)[N@H+]1CCCC(C(=O)NC(CC2=CC=NC=C2)C(=O)[O-])C1	REAL300004503155	1	48	0.0	-54.07	361.69	8.16	-45.91
C[N@@H+]1CC(C(=O)NC(CC2=CC=NC=C2)C(=O)[O-])C(C(F)(F)F)C1	REAL300004503156	0	42	0.0	-69.45	354.32	6.85	-62.60
C[N@H+]1CC(C(=O)NC(CC2=CC=NC=C2)C(=O)[O-])C(C(F)(F)F)C1	REAL300004503156	1	42	0.0	-68.36	327.44	6.72	-61.64
CC1=C(C)[NH+]=C(CCC(=O)NC(CC2=CC=NC=C2)C(=O)[O-])N1	REAL300004503178	1	43	0.0	-60.46	359.91	6.47	-53.99
C[NH+](C)CCC1=CC=CC(C(=O)NC(CC2=CC=NC=C2)C(=O)[O-])=C1	REAL300004503575	0	48	0.0	-78.46	390.62	9.44	-69.02
C[NH+](C)CCOC1=CC=C(C(=O)NC(CC2=CC=NC=C2)C(=O)[O-])C=C1	REAL300004503583	0	49	0.0	-83.02	397.64	8.48	-74.54
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CC1C[N@H+](CC2=CC=C(C(=O)NC(CC3=CC=NC=C3)C(=O)[O-])C=C2)CCO1	REAL300004503678	1	53	0.0	-84.05	415.41	8.80	-75.25
CC1C[N@@H+](CC2=CC=C(C(=O)NC(CC3=CC=NC=C3)C(=O)[O-])C=C2)CCO1	REAL300004503678	1	53	0.0	-84.85	415.30	8.85	-76.00
C[NH+](C)[C@H]1CC[C@@H](C(=O)NC(CC2=CC=NC=C2)C(=O)[O-])CC1	REAL300004503709	0	48	0.0	-67.65	362.27	7.81	-59.84
CC1=[NH+]C=C2C=CC(C(=O)NC(CC3=CC=NC=C3)C(=O)[O-])=CN21	REAL300004503713	0	40	0.0	-66.39	341.50	8.41	-57.98
CC(C)C[N@@H+]1CCCC(C(=O)NC(CC2=CC=NC=C2)C(=O)[O-])C1	REAL300004503763	0	51	0.0	-56.93	384.85	9.05	-47.88
CC(C)C[N@H+]1CCCC(C(=O)NC(CC2=CC=NC=C2)C(=O)[O-])C1	REAL300004503763	1	51	0.0	-58.46	384.83	9.03	-49.43
CC[N@@H+]1CCCC(C(=O)NC(CC2=CC=NC=C2)C(=O)[O-])C1	REAL300004503764	0	45	0.0	-65.22	351.89	7.46	-57.76
CC[N@H+]1CCCC(C(=O)NC(CC2=CC=NC=C2)C(=O)[O-])C1	REAL300004503764	1	45	0.0	-63.69	351.96	7.46	-56.23
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CC1=CC(NC(=O)C[N@H+]2CCCC(C(=O)[O-])C2)=CN2C=CN=C12	REAL300004503832	1	43	0.0	-57.53	335.15	8.47	-49.06
CC1CN(C(=O)C[N@@H+]2CCCC(C(=O)[O-])C2)CC2=CC=CC=C2O1	REAL300004503946	0	48	0.0	-48.55	356.88	9.61	-38.94
CC1CN(C(=O)C[N@H+]2CCCC(C(=O)[O-])C2)CC2=CC=CC=C2O1	REAL300004503946	1	48	0.0	-44.47	349.84	9.11	-35.36
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CC(C)C1=CC=C(C[NH+]2CCN(C(=O)CC(C)(C)CC(=O)[O-])CC2)C=C1	REAL300004505428	1	58	0.0	-76.65	417.45	12.10	-64.55
CC(C)C1=CC=C(C[NH+]2CCN(C(=O)[C@H]3CC[C@H](C(=O)[O-])CC3)CC2)C=C1	REAL300004505431	1	59	0.0	-78.04	433.03	12.65	-65.39
CC(C)C1=CC=C(C[NH+]2CCN(C(=O)C3CCC(C(=O)[O-])CC3)CC2)C=C1	REAL300004505432	1	59	0.0	-77.88	433.34	12.71	-65.17
CC(C)C1=CC=C(C[NH+]2CCN(C(=O)CC3=CC=C(C(=O)[O-])C=C3)CC2)C=C1	REAL300004505433	1	56	0.0	-90.42	432.70	13.31	-77.11
CC(C)C1=CC=C(C[NH+]2CCN(C(=O)CN3C=C(C(=O)[O-])N=N3)CC2)C=C1	REAL300004505434	1	52	0.0	-94.47	410.19	9.29	-85.18
CC(C)C1=CC=C(C[NH+]2CCN(C(=O)C3=CC=C(C(=O)[O-])C=C3)CC2)C=C1	REAL300004505436	1	53	0.0	-77.07	406.24	12.27	-64.80
CC(C)C1=CC=C(C[NH+]2CCN(C(=O)[C@H]3CC[C@@H](C(=O)[O-])C3)CC2)C=C1	REAL300004505437	1	56	0.0	-86.52	412.57	12.00	-74.52
CC(C)C1=CC=C(C[NH+]2CCN(C(=O)C3=CC=CC(CC(=O)[O-])=C3)CC2)C=C1	REAL300004505438	1	56	0.0	-83.57	428.45	13.03	-70.54
CC(C)C1=CC=C(C[NH+]2CCN(C(=O)C3(C(=O)[O-])CCC3)CC2)C=C1	REAL300004505443	1	53	0.0	-57.20	389.34	11.21	-45.99
CC(C)C1=CC=C(C[NH+]2CCN(C(=O)C(C)(C)C(=O)[O-])CC2)C=C1	REAL300004505444	1	52	0.0	-49.67	378.18	10.50	-39.17
CC(C)C1=CC=C(C[NH+]2CCN(C(=O)CC3CCC(C(=O)[O-])CC3)CC2)C=C1	REAL300004505445	1	62	0.0	-83.80	451.51	13.54	-70.26
CC(C)C1=CC=C(C[NH+]2CCN(C(=O)CC(C)(C)CC(=O)[O-])CC2)C=C1	REAL300004505448	1	58	0.0	-76.65	417.45	12.10	-64.55
CC(C)C1=CC=C(C[NH+]2CCN(C(=O)CCCC(=O)[O-])CC2)C=C1	REAL300004505449	1	52	0.0	-79.61	395.09	11.28	-68.33
CC(C)C1=CC=C(C[NH+]2CCN(C(=O)CC(C)CC(=O)[O-])CC2)C=C1	REAL300004505450	1	55	0.0	-78.39	407.43	11.69	-66.70
CC(C)C1=CC=C(C[NH+]2CCN(C(=O)C3(C(=O)[O-])CCCC3)CC2)C=C1	REAL300004505452	1	56	0.0	-60.85	403.55	11.71	-49.14
CC(C)C1=CC=C(C[NH+]2CCN(C(=O)CN3C=C(C(=O)[O-])C=N3)CC2)C=C1	REAL300004505455	1	53	0.0	-87.34	415.01	10.77	-76.57
CC(C)C1=CC=C(C[NH+]2CCN(C(=O)C3(C(=O)[O-])CC4(CCC4)C3)CC2)C=C1	REAL300004505457	1	60	0.0	-55.96	433.52	12.92	-43.04
CC(C)C1=CC=C(C[NH+]2CCN(C(=O)C3=CC=C(OCC(=O)[O-])C=C3)CC2)C=C1	REAL300004505458	1	57	0.0	-77.70	437.25	12.55	-65.15
CC(C)C1=CC=C(C[NH+]2CCN(C(=O)CCSCC(=O)[O-])CC2)C=C1	REAL300004505459	1	53	0.0	-75.04	418.12	11.87	-63.17
CC(C)C1=CC=C(C[NH+]2CCN(C(=O)COCC(=O)[O-])CC2)C=C1	REAL300004505461	1	50	0.0	-81.85	386.96	10.51	-71.34
CC(C)C1=CC=C(C[NH+]2CCN(C(=O)C3=CC=C(CC(=O)[O-])C=C3)CC2)C=C1	REAL300004505465	1	56	0.0	-76.78	428.41	13.04	-63.74
CC(C)C1=CC=C(C[NH+]2CCN(C(=O)C3=CC=C(C=CC(=O)[O-])C=C3)CC2)C=C1	REAL300004505466	1	57	0.0	-82.27	439.49	13.54	-68.73
CC(C)C1=CC=C(C[NH+]2CCN(C(=O)C=CC3=CC(C(=O)[O-])=CO3)CC2)C=C1	REAL300004505467	1	54	0.0	-79.05	426.00	12.03	-67.02
CC(C)C1=CC=C(C[NH+]2CCN(C(=O)C=CC3=CC=C(C(=O)[O-])O3)CC2)C=C1	REAL300004505469	1	54	0.0	-73.23	427.56	12.38	-60.85
CC(C)C1=CC=C(C[NH+]2CCN(C(=O)[C@H]3CC[C@@H](C(=O)[O-])C3)CC2)C=C1	REAL300004505470	1	56	0.0	-86.52	412.57	12.00	-74.52
CC1=CC=C(C(=O)N2CC[NH+](CC3=CC=C(C(C)C)C=C3)CC2)C=C1C(=O)[O-]	REAL300004505471	1	56	0.0	-82.90	424.17	12.79	-70.11
CC(C)C1=CC=C(C[NH+]2CCN(C(=O)CN3C=CC(C(=O)[O-])=N3)CC2)C=C1	REAL300004505474	1	53	0.0	-99.64	414.39	10.80	-88.84
CC(C)C1=CC=C(C[NH+]2CCN(C(=O)CCCN3C=CC(C(=O)[O-])=N3)CC2)C=C1	REAL300004505475	1	59	0.0	-98.75	457.72	12.17	-86.58
CC(C)C1=CC=C(C[NH+]2CCN(C(=O)[C@H]3CC[C@H]3C(=O)[O-])CC2)C=C1	REAL300004505476	1	53	0.0	-79.54	394.01	11.58	-67.96
CC(C)C1=CC=C(C[NH+]2CCN(C(=O)CC[C@@H]3C[C@H](C(=O)[O-])CO3)CC2)C=C1	REAL300004505478	1	60	0.0	-77.87	450.47	11.49	-66.38
CC(C)C1=CC=C(C[NH+]2CCN(C(=O)[C@H]3CC[C@H]3C(=O)[O-])CC2)C=C1	REAL300004505479	1	53	0.0	-79.54	394.01	11.58	-67.96
CC(C)C1=CC=C(C[NH+]2CCN(C(=O)[C@H]3C[C@H]3C(=O)[O-])CC2)C=C1	REAL300004505480	1	50	0.0	-82.24	380.87	11.55	-70.69
CC(C)C1=CC=C(C[NH+]2CCN(C(=O)[C@@H]3C4C=CC(CC4)[C@@H]3C(=O)[O-])CC2)C=C1	REAL300004505482	1	61	0.0	-61.75	431.30	13.77	-47.98
CCC(C(=O)[O-])C(=O)N1CC[NH+](CC2=CC=C(C(C)C)C=C2)CC1	REAL300004505483	1	52	0.0	-48.74	381.04	10.81	-37.93
CC(C)C1=CC=C(C[NH+]2CCN(C(=O)C(C(=O)[O-])C(C)C)CC2)C=C1	REAL300004505484	1	55	0.0	-48.36	396.86	11.37	-36.99
CC(C)C1=CC=C(C[NH+]2CCN(C(=O)[C@H]3CCCC[C@H]3C(=O)[O-])CC2)C=C1	REAL300004505485	1	59	0.0	-70.42	420.13	13.03	-57.39
CC(C)C1=CC=C(CN2CCN(C(=O)C[N@@H+]3CCCC(C(=O)[O-])C3)CC2)C=C1	REAL300004505486	0	61	0.0	-46.20	447.16	10.46	-35.74
CC(C)C1=CC=C(CN2CCN(C(=O)C[N@H+]3CCCC(C(=O)[O-])C3)CC2)C=C1	REAL300004505486	1	61	0.0	-43.71	440.41	10.19	-33.52
CC(C)C1=CC=C(C[NH+]2CCN(C(=O)[C@@H]3C[C@H]3C(=O)[O-])CC2)C=C1	REAL300004505487	1	50	0.0	-72.26	383.60	11.10	-61.16
CC(C)C1=CC=C(C[NH+]2CCN(C(=O)C3CC4(CC4C(=O)[O-])C3)CC2)C=C1	REAL300004505488	1	57	0.0	-89.34	430.86	12.96	-76.38
CC(C)C1=CC=C(C[NH+]2CCN(C(=O)[C@H]3C[C@@H](C(=O)[O-])C3)CC2)C=C1	REAL300004505489	1	53	0.0	-77.68	399.38	11.61	-66.07
CC(C)C1=CC=C(C[NH+]2CCN(C(=O)[C@H]3C[C@]3(C(=O)[O-])C(C)C)CC2)C=C1	REAL300004505490	1	59	0.0	-84.58	436.91	13.70	-70.88
CC1=CC=C(C(=O)[O-])C=C1C(=O)N1CC[NH+](CC2=CC=C(C(C)C)C=C2)CC1	REAL300004505491	1	56	0.0	-67.74	428.05	12.95	-54.79
CC(C)C1=CC=C(C[NH+]2CCN(C(=O)C3CC(C)(C(=O)[O-])C3)CC2)C=C1	REAL300004505492	1	56	0.0	-67.12	417.10	12.01	-55.11
CCCC(C(=O)[O-])C(=O)N1CC[NH+](CC2=CC=C(C(C)C)C=C2)CC1	REAL300004505496	1	55	0.0	-52.18	410.03	11.69	-40.49
CC1=CC(C(=O)[O-])=CC=C1C(=O)N1CC[NH+](CC2=CC=C(C(C)C)C=C2)CC1	REAL300004505497	1	56	0.0	-75.94	428.08	12.95	-62.99
CC(C)C1=CC=C(C[NH+]2CCN(C(=O)C3CC4(CC(C(=O)[O-])C4)C3)CC2)C=C1	REAL300004505498	1	60	0.0	-81.36	448.11	13.46	-67.90
CC(C)C1=CC=C(C[NH+]2CCN(C(=O)C3(C(=O)[O-])CC=CC3)CC2)C=C1	REAL300004505501	1	54	0.0	-60.37	396.71	11.63	-48.74
CC(C)C1=CC=C(C[NH+]2CCN(C(=O)C3=CC=C(CCC(=O)[O-])C=C3)CC2)C=C1	REAL300004505502	1	59	0.0	-77.79	449.80	13.85	-63.94
CC(C)C1=CC=C(C[NH+]2CCN(C(=O)CC3(CC(=O)[O-])CC3)CC2)C=C1	REAL300004505504	1	56	0.0	-66.90	418.05	12.30	-54.60
CC(C)C1=CC=C(C[NH+]2CCN(C(=O)CCC3=CC=CN=C3C(=O)[O-])CC2)C=C1	REAL300004505510	1	58	0.0	-73.78	441.66	12.10	-61.68
CC(C)C1=CC=C(C[NH+]2CCN(C(=O)C(C)C(=O)[O-])CC2)C=C1	REAL300004505512	1	49	0.0	-59.26	372.52	10.27	-48.99
CC(C)C1=CC=C(C[NH+]2CCN(C(=O)/C=C/C3=CC=C(C(=O)[O-])C=C3)CC2)C=C1	REAL300004505513	1	57	0.0	-82.93	441.79	13.85	-69.08
CC(C)C1=CC=C(C[NH+]2CCN(C(=O)C3(C(=O)[O-])CC3C)CC2)C=C1	REAL300004505514	1	53	0.0	-59.69	397.91	11.43	-48.26
CC(C)C1=CC=C(C[NH+]2CCN(C(=O)C3(C(=O)[O-])CC4(CCC4)C3)CC2)C=C1	REAL300004505515	1	60	0.0	-55.96	433.52	12.92	-43.04
CC1=C(C(=O)[O-])C=CC=C1C(=O)N1CC[NH+](CC2=CC=C(C(C)C)C=C2)CC1	REAL300004505518	1	56	0.0	-78.52	421.30	12.85	-65.67
CC(C)C1=CC=C(C[NH+]2CCN(C(=O)C=CC3=CC=C(C(=O)[O-])N=C3)CC2)C=C1	REAL300004505519	1	56	0.0	-83.72	437.51	12.06	-71.66
C=C1CCC1(C(=O)[O-])C(=O)N1CC[NH+](CC2=CC=C(C(C)C)C=C2)CC1	REAL300004505520	1	54	0.0	-61.30	403.17	11.58	-49.72
CC(C)C1=CC=C(C[NH+]2CCN(C(=O)[C@@H]3[C@H]4CC[C@H](O4)[C@@H]3C(=O)[O-])CC2)C=C1	REAL300004505522	1	58	0.0	-73.89	427.58	10.99	-62.90
CC1=CC(C(=O)[O-])=CC=C1CC(=O)N1CC[NH+](CC2=CC=C(C(C)C)C=C2)CC1	REAL300004505524	1	59	0.0	-92.59	449.66	13.82	-78.77
CC(C)C1=CC=C(C[NH+]2CCN(C(=O)CC3=CC(C(=O)[O-])=CS3)CC2)C=C1	REAL300004505525	1	53	0.0	-85.06	424.50	12.49	-72.57
CC(C)C1=CC=C(C[NH+]2CCN(C(=O)CC3=CC=C(C(=O)[O-])C(F)=C3)CC2)C=C1	REAL300004505526	1	56	0.0	-96.38	437.57	13.39	-82.99
CC(C)C1=CC=C(C[NH+]2CCN(C(=O)[C@H]3[C@@H](C(=O)[O-])C3(C)C)CC2)C=C1	REAL300004505527	1	56	0.0	-74.34	414.16	12.15	-62.19
O=C([O-])C1=CC=C(C(=O)N2CC[NH+](CCC3=CC=NC=C3)CC2)C=C1	REAL300004505579	1	46	0.0	-86.11	363.41	9.45	-76.66
O=C([O-])C1=CC=CC(C(=O)N2CC[NH+](CCC3=CC=NC=C3)CC2)=C1	REAL300004505581	1	46	0.0	-96.84	362.85	9.36	-87.48
O=C([O-])C1=CC=C(CCC(=O)N2CC[NH+](CCC3=CC=NC=C3)CC2)C=C1	REAL300004505585	1	52	0.0	-90.55	411.61	11.34	-79.21
O=C([O-])C1=CC=C(C=CC(=O)N2CC[NH+](CCC3=CC=NC=C3)CC2)C=C1	REAL300004505587	1	50	0.0	-91.51	398.94	11.00	-80.51
O=C([O-])C1=CC=CC=C1CCC(=O)N1CC[NH+](CCC2=CC=NC=C2)CC1	REAL300004505591	1	52	0.0	-76.83	403.01	11.08	-65.75
CC1=CC(C(=O)N2CC[NH+](CCC3=CC=NC=C3)CC2)=CC(C)=C1OCC(=O)[O-]	REAL300004505592	1	56	0.0	-88.11	440.85	11.32	-76.79
O=C([O-])C1=CC=CC(CC(=O)N2CC[NH+](CCC3=CC=NC=C3)CC2)=C1	REAL300004505593	1	49	0.0	-97.83	389.78	10.49	-87.34
O=C([O-])C1(C(=O)N2CC[NH+](CCC3=CC=NC=C3)CC2)CC1	REAL300004505594	1	43	0.0	-73.66	339.38	7.98	-65.68
O=C([O-])C1(C(=O)N2CC[NH+](CCC3=CC=NC=C3)CC2)CC1	REAL300004505595	1	43	0.0	-73.66	339.38	7.98	-65.68
O=C([O-])C1CCCC(C(=O)N2CC[NH+](CCC3=CC=NC=C3)CC2)C1	REAL300004505596	1	52	0.0	-96.66	380.23	9.59	-87.07
CC(C)(CC(=O)[O-])CC(=O)N1CC[NH+](CCC2=CC=NC=C2)CC1	REAL300004505599	1	51	0.0	-85.58	374.68	9.27	-76.31
O=C([O-])[C@H]1CC[C@H](C(=O)N2CC[NH+](CCC3=CC=NC=C3)CC2)CC1	REAL300004505602	1	52	0.0	-85.38	390.30	9.90	-75.48
O=C([O-])C1CCC(C(=O)N2CC[NH+](CCC3=CC=NC=C3)CC2)CC1	REAL300004505603	1	52	0.0	-86.06	390.13	9.84	-76.22
O=C([O-])C1=CC=C(CC(=O)N2CC[NH+](CCC3=CC=NC=C3)CC2)C=C1	REAL300004505604	1	49	0.0	-100.36	390.21	10.53	-89.83
O=C([O-])C1=CN(CC(=O)N2CC[NH+](CCC3=CC=NC=C3)CC2)N=N1	REAL300004505605	1	45	0.0	-101.46	367.36	6.44	-95.02
O=C([O-])C1=CC=C(C(=O)N2CC[NH+](CCC3=CC=NC=C3)CC2)C=C1	REAL300004505607	1	46	0.0	-86.11	363.41	9.45	-76.66
O=C([O-])[C@@H]1CC[C@H](C(=O)N2CC[NH+](CCC3=CC=NC=C3)CC2)C1	REAL300004505608	1	49	0.0	-94.67	370.48	9.23	-85.44
O=C([O-])C12CC(C(=O)N3CC[NH+](CCC4=CC=NC=C4)CC3)(C1)C2	REAL300004505613	1	47	0.0	-84.30	363.03	9.15	-75.15
O=C([O-])C1(C(=O)N2CC[NH+](CCC3=CC=NC=C3)CC2)CCC1	REAL300004505614	1	46	0.0	-61.78	346.12	8.35	-53.43
CC(C)(C(=O)[O-])C(=O)N1CC[NH+](CCC2=CC=NC=C2)CC1	REAL300004505615	1	45	0.0	-56.04	335.72	7.72	-48.32
O=C([O-])C1CCC(CC(=O)N2CC[NH+](CCC3=CC=NC=C3)CC2)CC1	REAL300004505616	1	55	0.0	-93.41	409.02	10.77	-82.64
O=C([O-])C12CCC(C(=O)N3CC[NH+](CCC4=CC=NC=C4)CC3)(CC1)C2	REAL300004505617	1	53	0.0	-98.07	391.55	9.88	-88.19
O=C([O-])C12CCC(C(=O)N3CC[NH+](CCC4=CC=NC=C4)CC3)(CC1)CC2	REAL300004505618	1	56	0.0	-90.06	400.05	10.10	-79.96
CC(C)(CC(=O)[O-])CC(=O)N1CC[NH+](CCC2=CC=NC=C2)CC1	REAL300004505619	1	51	0.0	-85.58	374.68	9.27	-76.31
O=C([O-])CCCC(=O)N1CC[NH+](CCC2=CC=NC=C2)CC1	REAL300004505620	1	45	0.0	-88.84	352.33	8.45	-80.39
CC(CC(=O)[O-])CC(=O)N1CC[NH+](CCC2=CC=NC=C2)CC1	REAL300004505621	1	48	0.0	-87.54	364.50	8.88	-78.66
O=C([O-])C1(C(=O)N2CC[NH+](CCC3=CC=NC=C3)CC2)CCCC1	REAL300004505625	1	49	0.0	-66.04	360.78	8.85	-57.19
O=C([O-])C1=CN(CC(=O)N2CC[NH+](CCC3=CC=NC=C3)CC2)N=C1	REAL300004505628	1	46	0.0	-96.97	372.24	7.93	-89.04
O=C([O-])C1(C(=O)N2CC[NH+](CCC3=CC=NC=C3)CC2)CC2(CCC2)C1	REAL300004505630	1	53	0.0	-60.65	390.75	10.09	-50.56
O=C([O-])CSCCC(=O)N1CC[NH+](CCC2=CC=NC=C2)CC1	REAL300004505632	1	46	0.0	-83.49	375.36	9.04	-74.45
O=C([O-])COCC(=O)N1CC[NH+](CCC2=CC=NC=C2)CC1	REAL300004505634	1	43	0.0	-91.18	344.03	7.70	-83.48
CC(C)(CCC(=O)[O-])C(=O)N1CC[NH+](CCC2=CC=NC=C2)CC1	REAL300004505637	1	51	0.0	-93.52	374.66	8.79	-84.73
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C[NH+](C)C1CCC2(CC1)CCN(C(=O)C1=NOC(C(=O)[O-])=C1)CC2	REAL300004506586	0	49	0.0	-67.42	352.90	8.64	-58.78
C[NH+](C)C1CCC2(CC1)CCN(C(=O)C1(C(=O)[O-])CCCC1)CC2	REAL300004506587	0	56	0.0	-68.00	367.91	9.79	-58.21
CC1=C(C(=O)N2CCC3(CCC([NH+](C)C)CC3)CC2)C=C(C(=O)[O-])O1	REAL300004506588	0	53	0.0	-74.99	380.36	9.74	-65.25
CC1=C(C(=O)[O-])OC(C(=O)N2CCC3(CCC([NH+](C)C)CC3)CC2)=C1	REAL300004506589	0	53	0.0	-63.78	376.39	9.74	-54.04
C[NH+](C)C1CCC2(CC1)CCN(C(=O)CN1C=C(C(=O)[O-])C=N1)CC2	REAL300004506590	0	53	0.0	-89.34	381.62	8.92	-80.42
C[NH+](C)C1CCC2(CC1)CCN(C(=O)C1=CC=C(C=CC(=O)[O-])O1)CC2	REAL300004506591	0	54	0.0	-63.75	391.59	10.38	-53.37
C[NH+](C)C1CCC2(CC1)CCN(C(=O)C1(C(=O)[O-])CC3(CCC3)C1)CC2	REAL300004506592	0	60	0.0	-71.61	402.52	11.00	-60.61
C[NH+](C)C1CCC2(CC1)CCN(C(=O)C1=CC=C(OCC(=O)[O-])C=C1)CC2	REAL300004506593	0	57	0.0	-75.94	405.78	10.74	-65.20
C[NH+](C)C1CCC2(CC1)CCN(C(=O)CCSCC(=O)[O-])CC2	REAL300004506594	0	53	0.0	-75.54	384.74	10.01	-65.53
C[NH+](C)C1CCC2(CC1)CCN(C(=O)C1=CC=C(C(=O)[O-])C=N1)CC2	REAL300004506595	0	52	0.0	-66.70	369.38	9.53	-57.17
C[NH+](C)C1CCC2(CC1)CCN(C(=O)COCC(=O)[O-])CC2	REAL300004506596	0	50	0.0	-86.44	353.83	8.68	-77.76
CN1N=C(C(=O)[O-])C=C1C(=O)N1CCC2(CCC([NH+](C)C)CC2)CC1	REAL300004506597	0	53	0.0	-77.70	375.77	8.15	-69.55
C[C@@H]1C[C@H](C(=O)N2CCC3(CCC([NH+](C)C)CC3)CC2)O[C@H]1C(=O)[O-]	REAL300004506598	0	57	0.0	-86.25	393.35	10.14	-76.11
C[NH+](C)C1CCC2(CC1)CCN(C(=O)C(C)(C)CCC(=O)[O-])CC2	REAL300004506599	0	58	0.0	-87.13	384.55	9.79	-77.34
C[NH+](C)C1CCC2(CC1)CCN(C(=O)C1=CC=C(CC(=O)[O-])C=C1)CC2	REAL300004506600	0	56	0.0	-77.33	395.77	11.20	-66.13
C[NH+](C)C1CCC2(CC1)CCN(C(=O)C1=CC=C(C=CC(=O)[O-])C=C1)CC2	REAL300004506601	0	57	0.0	-77.06	406.86	11.75	-65.31
C[NH+](C)C1CCC2(CC1)CCN(C(=O)C=CC1=CC(C(=O)[O-])=CO1)CC2	REAL300004506602	0	54	0.0	-79.17	392.85	10.21	-68.96
C[NH+](C)C1CCC2(CC1)CCN(C(=O)C1=CC=CC=C1CCC(=O)[O-])CC2	REAL300004506603	0	59	0.0	-90.29	413.39	11.98	-78.31
C[NH+](C)C1CCC2(CC1)CCN(C(=O)COCC1=C(C(=O)[O-])N=CO1)CC2	REAL300004506604	0	56	0.0	-88.37	407.64	6.57	-81.80
C[NH+](C)C1CCC2(CC1)CCN(C(=O)C=CC1=CC=C(C(=O)[O-])O1)CC2	REAL300004506605	0	54	0.0	-74.99	394.40	10.58	-64.41
C[NH+](C)C1CCC2(CC1)CCN(C(=O)[C@H]1CC[C@@H](C(=O)[O-])C1)CC2	REAL300004506606	0	56	0.0	-87.62	379.51	10.21	-77.41
CC1=CC=C(C(=O)N2CCC3(CCC([NH+](C)C)CC3)CC2)C=C1C(=O)[O-]	REAL300004506607	0	56	0.0	-71.53	390.22	10.95	-60.58
C[NH+](C)C1CCC2(CC1)CCN(C(=O)C1=CN=CC(C(=O)[O-])=C1)CC2	REAL300004506608	0	52	0.0	-78.41	370.38	8.61	-69.80
CC1=NC=C(C(=O)[O-])C=C1C(=O)N1CCC2(CCC([NH+](C)C)CC2)CC1	REAL300004506609	0	55	0.0	-65.23	389.99	9.29	-55.94
C[NH+](C)C1CCC2(CC1)CCN(C(=O)CN1C=CC(C(=O)[O-])=N1)CC2	REAL300004506610	0	53	0.0	-103.11	381.00	8.93	-94.18
C[NH+](C)C1CCC2(CC1)CCN(C(=O)CCCN1C=CC(C(=O)[O-])=N1)CC2	REAL300004506611	0	59	0.0	-102.06	424.60	10.34	-91.72
C[NH+](C)C1CCC2(CC1)CCN(C(=O)[C@H]1CC[C@H]1C(=O)[O-])CC2	REAL300004506612	0	53	0.0	-89.38	360.59	9.78	-79.60
C[NH+](C)C1CCC2(CC1)CCN(C(=O)[C@H]1CC[C@@H](CCC(=O)[O-])O1)CC2	REAL300004506613	0	60	0.0	-85.84	414.76	10.55	-75.29
C[NH+](C)C1CCC2(CC1)CCN(C(=O)CC[C@@H]1C[C@H](C(=O)[O-])CO1)CC2	REAL300004506614	0	60	0.0	-78.23	417.68	9.61	-68.62
C[NH+](C)C1CCC2(CC1)CCN(C(=O)[C@H]1CC[C@H]1C(=O)[O-])CC2	REAL300004506615	0	53	0.0	-89.38	360.59	9.78	-79.60
C[NH+](C)C1CCC2(CC1)CCN(C(=O)[C@H]1C[C@H]1C(=O)[O-])CC2	REAL300004506616	0	50	0.0	-92.61	345.15	10.19	-82.42
CC1=C(C(=O)N2CCC3(CCC([NH+](C)C)CC3)CC2)OC(C(=O)[O-])=C1	REAL300004506617	0	53	0.0	-63.80	376.51	9.83	-53.97
C[NH+](C)C1CCC2(CC1)CCN(C(=O)[C@@H]1C3C=CC(CC3)[C@@H]1C(=O)[O-])CC2	REAL300004506618	0	61	0.0	-79.44	397.61	12.06	-67.38
CCC(C(=O)[O-])C(=O)N1CCC2(CCC([NH+](C)C)CC2)CC1	REAL300004506619	0	52	0.0	-66.03	350.99	8.95	-57.08
CC(C)C(C(=O)[O-])C(=O)N1CCC2(CCC([NH+](C)C)CC2)CC1	REAL300004506620	0	55	0.0	-66.09	371.50	9.61	-56.48
C[NH+](C)C1CCC2(CC1)CCN(C(=O)[C@H]1CCCC[C@H]1C(=O)[O-])CC2	REAL300004506621	0	59	0.0	-76.28	388.40	11.19	-65.09
C[NH+](C)C1CCC2(CC1)CCN(C(=O)[C@@H]1C[C@H]1C(=O)[O-])CC2	REAL300004506623	0	50	0.0	-76.55	350.50	9.31	-67.24
C[NH+](C)C1CCC2(CC1)CCN(C(=O)C1(C(=O)[O-])CC1C1=CC=CC=C1)CC2	REAL300004506624	0	60	0.0	-74.94	419.36	12.36	-62.58
C[NH+](C)C1CCC2(CC1)CCN(C(=O)C1=C(CC(=O)[O-])C3=CC=CC=C3N1)CC2	REAL300004506625	0	60	0.0	-86.39	428.42	11.04	-75.35
C[NH+](C)C1CCC2(CC1)CCN(C(=O)CN1C=C(C(=O)[O-])C3=CC=CC=C31)CC2	REAL300004506626	0	60	0.0	-95.44	432.89	12.88	-82.56
C[NH+](C)C1CCC2(CC1)CCN(C(=O)C1CC3(CC3C(=O)[O-])C1)CC2	REAL300004506627	0	57	0.0	-89.89	398.24	11.17	-78.72
C[NH+](C)C1CCC2(CC1)CCN(C(=O)[C@H]1C[C@@H](C(=O)[O-])C1)CC2	REAL300004506628	0	53	0.0	-83.02	366.54	9.77	-73.25
CC(C)[C@@]1(C(=O)[O-])C[C@@H]1C(=O)N1CCC2(CCC([NH+](C)C)CC2)CC1	REAL300004506629	0	59	0.0	-81.84	403.50	10.83	-71.01
CC1=CC=C(C(=O)[O-])C=C1C(=O)N1CCC2(CCC([NH+](C)C)CC2)CC1	REAL300004506630	0	56	0.0	-74.33	394.24	11.04	-63.29
C[NH+](C)C1CCC2(CC1)CCN(C(=O)C1CC(C)(C(=O)[O-])C1)CC2	REAL300004506631	0	56	0.0	-69.87	383.60	10.20	-59.67
C[NH+](C)C1CCC2(CC1)CCN(C(=O)C1=C(C(=O)[O-])SC=C1)CC2	REAL300004506632	0	50	0.0	-90.19	363.94	10.43	-79.76
C[NH+](C)C1CCC2(CC1)CCN(C(=O)C1=CC(C(=O)[O-])=NN1)CC2	REAL300004506633	0	50	0.0	-82.46	355.61	7.25	-75.21
CC1=C(C(=O)[O-])C=NC=C1C(=O)N1CCC2(CCC([NH+](C)C)CC2)CC1	REAL300004506634	0	55	0.0	-75.18	384.21	9.11	-66.07
CCCC(C(=O)[O-])C(=O)N1CCC2(CCC([NH+](C)C)CC2)CC1	REAL300004506635	0	55	0.0	-66.49	376.92	9.81	-56.68
CC1=CC(C(=O)[O-])=CC=C1C(=O)N1CCC2(CCC([NH+](C)C)CC2)CC1	REAL300004506636	0	56	0.0	-74.66	394.71	11.10	-63.56
C[NH+](C)C1CCC2(CC1)CCN(C(=O)C1=CC=C(C(=O)[O-])C=C1Cl)CC2	REAL300004506637	0	53	0.0	-73.73	391.23	10.98	-62.75
C[NH+](C)C1CCC2(CC1)CCN(C(=O)C1CC3(CC(C(=O)[O-])C3)C1)CC2	REAL300004506638	0	60	0.0	-80.60	415.38	11.63	-68.97
COC1=CC(C(=O)[O-])=NC(C(=O)N2CCC3(CCC([NH+](C)C)CC3)CC2)=C1	REAL300004506639	0	56	0.0	-58.68	399.82	8.82	-49.86
CN1C(C(=O)[O-])=CC=C1C(=O)N1CCC2(CCC([NH+](C)C)CC2)CC1	REAL300004506640	0	54	0.0	-78.50	375.90	9.67	-68.83
C[NH+](C)C1CCC2(CC1)CCN(C(=O)C1(C(=O)[O-])CC=CC1)CC2	REAL300004506641	0	54	0.0	-68.42	360.77	9.71	-58.71
C[NH+](C)C1CCC2(CC1)CCN(C(=O)C1=CC=C(CCC(=O)[O-])C=C1)CC2	REAL300004506642	0	59	0.0	-76.94	417.16	12.01	-64.93
CC1=NNC(C(=O)N2CCC3(CCC([NH+](C)C)CC3)CC2)=C1C(=O)[O-]	REAL300004506643	0	53	0.0	-69.23	377.03	7.49	-61.74
CC1=C(C(=O)[O-])C(C(=O)N2CCC3(CCC([NH+](C)C)CC3)CC2)=NN1	REAL300004506643	1	53	0.0	-86.92	369.68	8.98	-77.94
C[NH+](C)C1CCC2(CC1)CCN(C(=O)CC1(CC(=O)[O-])CC1)CC2	REAL300004506644	0	56	0.0	-73.63	388.45	10.53	-63.10
C[NH+](C)C1CCC2(CC1)CCN(C(=O)C1CC3(C1)C(C(=O)[O-])C3(F)F)CC2	REAL300004506645	0	57	0.0	-94.49	408.07	11.23	-83.26
C[NH+](C)C1CCC2(CC1)CCN(C(=O)C1=CSC(C(=O)[O-])=N1)CC2	REAL300004506646	0	49	0.0	-59.38	361.75	8.44	-50.94
COC(C(=O)[O-])C(=O)N1CCC2(CCC([NH+](C)C)CC2)CC1	REAL300004506647	0	50	0.0	-71.24	347.36	8.15	-63.09
C[NH+](C)C1CCC2(CC1)CCN(C(=O)[C@@]1(C)C[C@H]1C(=O)[O-])CC2	REAL300004506648	0	53	0.0	-87.57	363.70	10.51	-77.06
CC1=C(C(=O)N2CCC3(CCC([NH+](C)C)CC3)CC2)C=C(C(=O)[O-])S1	REAL300004506649	0	53	0.0	-73.41	387.17	10.34	-63.07
CC1=C(C(=O)[O-])C=CC(F)=C1C(=O)N1CCC2(CCC([NH+](C)C)CC2)CC1	REAL300004506650	0	56	0.0	-72.54	399.31	11.08	-61.46
C[NH+](C)C1CCC2(CC1)CCN(C(=O)CCC1=CC=CN=C1C(=O)[O-])CC2	REAL300004506651	0	58	0.0	-83.27	408.58	10.28	-72.99
C[NH+](C)C1CCC2(CC1)CCN(C(=O)C13CC(C(=O)[O-])(C1)CO3)CC2	REAL300004506652	0	55	0.0	-73.62	382.59	8.65	-64.97
C[NH+](C)C1CCC2(CC1)CCN(C(=O)/C=C/C1=CC=C(C(=O)[O-])C=C1)CC2	REAL300004506653	0	57	0.0	-80.81	408.35	11.99	-68.82
CC1CC1(C(=O)[O-])C(=O)N1CCC2(CCC([NH+](C)C)CC2)CC1	REAL300004506654	0	53	0.0	-76.52	365.05	9.56	-66.96
C[NH+](C)C1CCC2(CC1)CCN(C(=O)C1(C(=O)[O-])CC3(CCC3)C1)CC2	REAL300004506655	0	60	0.0	-71.61	402.52	11.00	-60.61
CN1N=CC(C(=O)[O-])=C1C(=O)N1CCC2(CCC([NH+](C)C)CC2)CC1	REAL300004506656	0	53	0.0	-84.71	381.55	8.13	-76.58
C[NH+](C)C1CCC2(CC1)CCN(C(=O)C1=CC3=C(N1)C(C(=O)[O-])=CS3)CC2	REAL300004506657	0	54	0.0	-64.79	396.98	10.00	-54.79
C[NH+](C)C1CCC2(CC1)CCN(C(=O)C1=CC3=C(C=C(C(=O)[O-])S3)N1)CC2	REAL300004506658	0	54	0.0	-76.11	397.19	10.13	-65.98
C[NH+](C)C1CCC2(CC1)CCN(C(=O)C1=CC3=C(N1)C(C(=O)[O-])=CO3)CC2	REAL300004506659	0	54	0.0	-66.16	388.32	9.15	-57.01
CC1=C(C(=O)[O-])C=CC=C1C(=O)N1CCC2(CCC([NH+](C)C)CC2)CC1	REAL300004506660	0	56	0.0	-83.17	387.46	11.00	-72.17
C[NH+](C)C1CCC2(CC1)CCN(C(=O)C=CC1=CC=C(C(=O)[O-])N=C1)CC2	REAL300004506661	0	56	0.0	-81.15	404.12	10.19	-70.96
C=C1CCC1(C(=O)[O-])C(=O)N1CCC2(CCC([NH+](C)C)CC2)CC1	REAL300004506662	0	54	0.0	-70.62	362.35	9.49	-61.13
C[NH+](C)C1CCC2(CC1)CCN(C(=O)C1=CC(C(=O)[O-])=CS1)CC2	REAL300004506663	0	50	0.0	-86.09	365.41	9.42	-76.67
C[NH+](C)C1CCC2(CC1)CCN(C(=O)[C@@H]1[C@H]3CC[C@H](O3)[C@@H]1C(=O)[O-])CC2	REAL300004506664	0	58	0.0	-89.55	392.05	9.45	-80.10
C[NH+](C)C1CCC2(CC1)CCN(C(=O)C1=CC=CC3=C(C(=O)[O-])C=CC=C13)CC2	REAL300004506665	0	59	0.0	-81.41	413.77	12.50	-68.91
CC(C)[C@]1(C(=O)N2CCC3(CCC([NH+](C)C)CC3)CC2)C[C@H]1C(=O)[O-]	REAL300004506666	0	59	0.0	-72.39	397.66	10.54	-61.85
CC1=CC(C(=O)[O-])=CC=C1CC(=O)N1CCC2(CCC([NH+](C)C)CC2)CC1	REAL300004506667	0	59	0.0	-87.86	416.25	11.94	-75.92
C[NH+](C)C1CCC2(CC1)CCN(C(=O)CC1=CC(C(=O)[O-])=CS1)CC2	REAL300004506668	0	53	0.0	-84.63	391.09	10.61	-74.02
C[NH+](C)C1CCC2(CC1)CCN(C(=O)CC1=CC=C(C(=O)[O-])C(F)=C1)CC2	REAL300004506669	0	56	0.0	-89.16	404.08	11.51	-77.65
C[NH+](C)C1CCC2(CC1)CCN(C(=O)[C@H]1[C@@H](C(=O)[O-])C1(C)C)CC2	REAL300004506670	0	56	0.0	-84.78	380.99	10.31	-74.47
C[NH+](C)C1CCC2(CC1)CCN(C(=O)C13CCC(C(=O)[O-])(CC1)CC3)CC2	REAL300004506671	0	63	0.0	-78.07	408.96	11.07	-67.00
CN1C=CN=C1C1CC(NC(=O)C[N@@H+]2CCCC(C(=O)[O-])C2)CCO1	REAL300004506749	0	51	0.0	-58.74	386.35	7.05	-51.69
CN1C=CN=C1C1CC(NC(=O)C[N@H+]2CCCC(C(=O)[O-])C2)CCO1	REAL300004506749	1	51	0.0	-59.37	387.09	7.07	-52.30
O=C([O-])C1CCC[N@H+](CC(=O)N2CCCN(C3=CC=CC(F)=C3F)CC2)C1	REAL300004506876	0	52	0.0	-51.44	396.17	10.32	-41.12
O=C([O-])C1CCC[N@@H+](CC(=O)N2CCCN(C3=CC=CC(F)=C3F)CC2)C1	REAL300004506876	1	52	0.0	-49.68	396.45	9.88	-39.80
CC1=CC=CC2=C1CC(C)(C)N(C(=O)C[N@@H+]1CCCC(C(=O)[O-])C1)C2	REAL300004506987	0	53	0.0	-44.37	375.10	10.82	-33.55
CC1=CC=CC2=C1CC(C)(C)N(C(=O)C[N@H+]1CCCC(C(=O)[O-])C1)C2	REAL300004506987	1	53	0.0	-47.81	382.56	11.28	-36.53
O=C([O-])C1CCC[N@H+](CC(=O)NCCC2=CC=CC=C2N2CCOCC2)C1	REAL300004507136	0	56	0.0	-50.55	423.52	7.62	-42.93
O=C([O-])C1CCC[N@@H+](CC(=O)NCCC2=CC=CC=C2N2CCOCC2)C1	REAL300004507136	1	56	0.0	-49.65	417.34	7.60	-42.05
CS(=O)C1=CC=CC(NC(=O)C[N@@H+]2CCCC(C(=O)[O-])C2)=C1	REAL300004507252	1	42	0.0	-63.95	342.45	5.88	-58.07
CS(=O)C1=CC=CC(NC(=O)C[N@H+]2CCCC(C(=O)[O-])C2)=C1	REAL300004507252	1	42	0.0	-54.95	336.96	5.90	-49.05
CC(F)(F)C1=CC=CC=C1NC(=O)C[N@@H+]1CCCC(C(=O)[O-])C1	REAL300004507352	1	43	0.0	-46.04	329.57	8.57	-37.47
CC(F)(F)C1=CC=CC=C1NC(=O)C[N@H+]1CCCC(C(=O)[O-])C1	REAL300004507352	1	43	0.0	-45.61	331.35	9.06	-36.55
CC(C)(C)OC1CC(NC(=O)C[N@@H+]2CCCC(C(=O)[O-])C2)C1N1C=CC=N1	REAL300004507461	0	57	0.0	-52.31	431.14	7.73	-44.58
CC(C)(C)OC1CC(NC(=O)C[N@H+]2CCCC(C(=O)[O-])C2)C1N1C=CC=N1	REAL300004507461	1	57	0.0	-47.66	423.39	8.72	-38.94
O=C([O-])C1CCC[N@H+](CC(=O)N2CCC(C3=CC=NC4=CC=CC=C43)CC2)C1	REAL300004507582	0	55	0.0	-50.54	401.90	10.74	-39.80
O=C([O-])C1CCC[N@@H+](CC(=O)N2CCC(C3=CC=NC4=CC=CC=C43)CC2)C1	REAL300004507582	1	55	0.0	-53.77	409.42	11.21	-42.56
CC1=NC(C(NC(=O)C[N@@H+]2CCCC(C(=O)[O-])C2)C2=CN(C)N=C2)=NO1	REAL300004507695	1	48	0.0	-52.30	390.11	4.45	-47.85
CC1=NC(C(NC(=O)C[N@H+]2CCCC(C(=O)[O-])C2)C2=CN(C)N=C2)=NO1	REAL300004507695	1	48	0.0	-52.71	384.69	4.46	-48.25
CCN1C=CN=C1C(C)NC(=O)C[N@@H+]1CCCC(C(=O)[O-])C1	REAL300004507800	0	46	0.0	-47.42	351.52	6.97	-40.45
CCN1C=CN=C1C(C)NC(=O)C[N@H+]1CCCC(C(=O)[O-])C1	REAL300004507800	1	46	0.0	-46.43	350.37	7.35	-39.08
CC1=CC=CC(NCCNC(=O)C2=CC=CC(OCC(=O)[O-])=C2)=[NH+]1	REAL300004507873	1	43	0.0	-75.75	360.52	6.54	-69.21
CC1=CC=CC(NCCNC(=O)C2=CC=C(C(=O)[O-])S2)=[NH+]1	REAL300004507874	1	36	0.0	-61.64	323.73	5.44	-56.20
CC1=CC=CC(NCCNC(=O)C2=CC=CC(C(=O)[O-])=N2)=[NH+]1	REAL300004507875	1	38	0.0	-56.53	327.56	4.55	-51.98
CC1=CC=CC(NCCNC(=O)C2=CC=CC=C2SC(C)C(=O)[O-])=[NH+]1	REAL300004507876	1	46	0.0	-75.77	382.18	8.02	-67.75
CCOC1=CC(C(=O)NCCNC2=CC=CC(C)=[NH+]2)=CC=C1OCC(=O)[O-]	REAL300004507877	1	50	0.0	-74.24	411.51	7.22	-67.02
CC1=CC=CC(NCCNC(=O)CCC2=CC=C(C(=O)[O-])C=C2)=[NH+]1	REAL300004507878	1	45	0.0	-72.90	375.51	7.76	-65.14
CC1=CC=CC(NCCNC(=O)C2=CC=NC(C(=O)[O-])=C2)=[NH+]1	REAL300004507879	1	38	0.0	-81.09	325.53	4.51	-76.58
CC1=CC=CC(NCCNC(=O)C=CC2=CC=C(C(=O)[O-])C=C2)=[NH+]1	REAL300004507880	1	43	0.0	-72.64	363.96	7.47	-65.17
CC1=CC=CC(NCCNC(=O)CNS(=O)(=O)C2=CC=C(C(=O)[O-])C=C2)=[NH+]1	REAL300004507881	1	47	0.0	-71.43	408.16	2.65	-68.78
CC1=CC=CC(NCCNC(=O)C2=CC(C(=O)[O-])=CC([N+](=O)[O-])=C2)=[NH+]1	REAL300004507882	1	41	0.0	-55.75	357.61	6.94	-48.81
CC1=CC=CC(NCCNC(=O)C2=CC(C(=O)[O-])=CC([N+](=O)[O-])=C2)=[NH+]1	REAL300004507883	1	41	0.0	-55.75	357.61	6.94	-48.81
CC1=C(C(=O)[O-])C=NN1C1=CC=C(C(=O)NCCNC2=[NH+]C(C)=CC=C2)C=C1	REAL300004507884	1	49	0.0	-74.46	404.42	7.83	-66.63
CC1=CC=CC(NCCNC(=O)C2=CC(C(=O)[O-])=NN2C2=CC=CC=C2)=[NH+]1	REAL300004507885	1	46	0.0	-70.14	387.56	7.29	-62.85
CC1=CC=CC(NCCNC(=O)CCC2=CC=CC=C2C(=O)[O-])=[NH+]1	REAL300004507886	1	45	0.0	-65.44	366.86	7.50	-57.94
CC1=CC=CC(NCCNC(=O)C2=CC(C)=C(OCC(=O)[O-])C(C)=C2)=[NH+]1	REAL300004507887	1	49	0.0	-71.09	404.54	8.09	-63.00
CC1=CC=CC(NCCNC(=O)CC2=CC=CC(C(=O)[O-])=C2)=[NH+]1	REAL300004507888	1	42	0.0	-77.26	354.11	6.94	-70.32
CC1=CC=CC(NCCNC(=O)C2CCCC(C(=O)[O-])C2)=[NH+]1	REAL300004507889	1	45	0.0	-77.23	349.04	6.35	-70.88
CC1=CC=CC(NCCNC(=O)C2=CC=C(C(=O)[O-])N=C2)=[NH+]1	REAL300004507890	1	38	0.0	-68.84	325.32	4.49	-64.35
CC1=CC=CC(NCCNC(=O)C2=CC=C(C(=O)[O-])C=N2)=[NH+]1	REAL300004507891	1	38	0.0	-59.13	326.85	4.54	-54.59
CC1=CC=CC(NCCNC(=O)C2=CC=C(C(=O)[O-])C=C2F)=[NH+]1	REAL300004507892	1	39	0.0	-69.28	333.96	6.35	-62.93
CC1=CC=CC(NCCNC(=O)C2=CN=C(C(=O)[O-])C=N2)=[NH+]1	REAL300004507893	1	37	0.0	-61.57	322.43	2.67	-58.90
CC1=CC=CC(NCCNC(=O)[C@H]2CC[C@H](C(=O)[O-])CC2)=[NH+]1	REAL300004507894	1	45	0.0	-67.63	354.25	6.49	-61.14
CC1=CC=CC(NCCNC(=O)C2CCC(C(=O)[O-])CC2)=[NH+]1	REAL300004507895	1	45	0.0	-71.65	347.71	6.34	-65.31
CC1=CC=CC(NCCNC(=O)CC2=CC=C(C(=O)[O-])C=C2)=[NH+]1	REAL300004507896	1	42	0.0	-79.45	354.11	6.95	-72.50
CC1=CC=CC(NCCNC(=O)CN2C=C(C(=O)[O-])N=N2)=[NH+]1	REAL300004507897	1	38	0.0	-81.24	331.26	2.93	-78.31
CC1=CC=CC(NCCNC(=O)C2=CC=C(C(=O)[O-])C(C)=N2)=[NH+]1	REAL300004507898	1	41	0.0	-59.19	343.11	5.06	-54.13
CC1=CC=CC(NCCNC(=O)C2=CC(Br)=CC(C(=O)[O-])=C2)=[NH+]1	REAL300004507899	1	39	0.0	-71.38	350.73	6.87	-64.51
CC1=CC=CC(NCCNC(=O)C2=CC=CC(CC(=O)[O-])=C2)=[NH+]1	REAL300004507900	1	42	0.0	-72.32	351.63	7.03	-65.29
CC1=CC=CC(NCCNC(=O)C2=CC=CC=C2C2=CC=CC=C2C(=O)[O-])=[NH+]1	REAL300004507901	1	49	0.0	-67.99	395.60	9.60	-58.39
CC1=CC=CC(NCCNC(=O)C2=C(CC(=O)[O-])OC=C2)=[NH+]1	REAL300004507902	1	39	0.0	-71.04	331.89	5.19	-65.85
CC1=COC(CC(=O)[O-])=C1C(=O)NCCNC1=[NH+]C(C)=CC=C1	REAL300004507903	1	42	0.0	-53.69	358.74	5.81	-47.88
CC1=CC=CC(NCCNC(=O)C2=CC(C(=O)[O-])=CC=N2)=[NH+]1	REAL300004507904	1	38	0.0	-66.68	327.04	4.56	-62.12
CC1=CC=CC(NCCNC(=O)CC2CCC(C(=O)[O-])CC2)=[NH+]1	REAL300004507905	1	48	0.0	-74.17	374.24	7.20	-66.97
CC1=CC=CC(NCCNC(=O)C23CCC(C(=O)[O-])(CC2)C3)=[NH+]1	REAL300004507906	1	46	0.0	-76.39	363.40	6.65	-69.74
CC1=CC=CC(NCCNC(=O)C23CCC(C(=O)[O-])(CC2)CC3)=[NH+]1	REAL300004507907	1	49	0.0	-70.47	373.01	7.18	-63.29
CC1=CC=CC(NCCNC(=O)C2=CC=NC3=C(C(=O)[O-])C=NN32)=[NH+]1	REAL300004507908	1	41	0.0	-69.88	351.30	5.57	-64.31
CC1=CC=CC(NCCNC(=O)C2=C(CC(=O)[O-])C3=CC=CC=C3N2)=[NH+]1	REAL300004507909	1	46	0.0	-76.28	381.59	6.98	-69.30
CC1=CC=CC(NCCNC(=O)CC2CCCC3=CC=C(C(=O)[O-])C=C32)=[NH+]1	REAL300004507910	1	52	0.0	-67.64	408.35	9.17	-58.47
CC1=C(C(=O)NCCNC2=[NH+]C(C)=CC=C2)C=C(C(=O)[O-])O1	REAL300004507911	1	39	0.0	-61.75	332.57	5.42	-56.33
CC1=C(C(=O)[O-])OC(C(=O)NCCNC2=[NH+]C(C)=CC=C2)=C1	REAL300004507912	1	39	0.0	-57.46	333.79	5.25	-52.21
CC1=CC=CC(NCCNC(=O)CN2C=C(C(=O)[O-])C=N2)=[NH+]1	REAL300004507913	1	39	0.0	-77.33	336.19	4.42	-72.91
CC1=CC=CC(NCCNC(=O)C2=CC=C(C=CC(=O)[O-])O2)=[NH+]1	REAL300004507914	1	40	0.0	-60.84	349.00	5.86	-54.98
CC1=CC=CC(NCCNC(=O)C2(C(=O)[O-])CC3(CCC3)C2)=[NH+]1	REAL300004507915	1	46	0.0	-50.33	360.58	6.98	-43.35
CC1=CC=CC(NCCNC(=O)C2=CC=C(OCC(=O)[O-])C=C2)=[NH+]1	REAL300004507916	1	43	0.0	-68.73	360.45	6.56	-62.17
CC1=CC=CC(NCCNC(=O)C2CC(C(=O)[O-])=NN2C2=CC=CC=C2)=[NH+]1	REAL300004507917	1	48	0.0	-76.22	397.55	6.82	-69.40
CC1=CC=CC(NCCNC(=O)C2=CC=C(C(=O)[O-])C=N2)=[NH+]1	REAL300004507918	1	38	0.0	-59.13	326.85	4.54	-54.59
CC1=CC=CC(NCCNC(=O)C2=CC(C(=O)[O-])=NN2C)=[NH+]1	REAL300004507919	1	39	0.0	-66.76	331.88	3.93	-62.83
CC1=CC=CC(NCCNC(=O)[C@H]2C[C@@H](C)[C@H](C(=O)[O-])O2)=[NH+]1	REAL300004507920	1	43	0.0	-74.38	351.80	5.78	-68.60
CC1=CC=CC(NCCNC(=O)C2=CC=C(CC(=O)[O-])C=C2)=[NH+]1	REAL300004507921	1	42	0.0	-66.11	351.62	7.05	-59.06
CC1=CC=CC(NCCNC(=O)C2=CC=C(C=CC(=O)[O-])C=C2)=[NH+]1	REAL300004507922	1	43	0.0	-70.38	361.52	7.55	-62.83
CC1=CC=CC(NCCNC(=O)C=CC2=CC(C(=O)[O-])=CO2)=[NH+]1	REAL300004507923	1	40	0.0	-69.19	348.51	5.71	-63.48
CC1=CC=CC(NCCNC(=O)C2=CC=CC=C2CCC(=O)[O-])=[NH+]1	REAL300004507924	1	45	0.0	-74.46	364.43	7.80	-66.66
CC1=CC=CC(NCCNC(=O)COCC2=C(C(=O)[O-])N=CO2)=[NH+]1	REAL300004507925	1	42	0.0	-78.20	362.20	2.00	-76.20
CC1=CC=CC(NCCNC(=O)C=CC2=CC=C(C(=O)[O-])O2)=[NH+]1	REAL300004507926	1	40	0.0	-65.08	350.04	6.09	-58.99
CC1=CC=CC(NCCNC(=O)C2=CC=C(C)C(C(=O)[O-])=C2)=[NH+]1	REAL300004507927	1	42	0.0	-78.20	345.42	6.80	-71.40
CC1=CC=CC(NCCNC(=O)C2=CN=CC(C(=O)[O-])=C2)=[NH+]1	REAL300004507928	1	38	0.0	-70.78	324.60	4.47	-66.31
CC1=CC=CC(NCCNC(=O)C2=CC(C(=O)[O-])=CN=C2C)=[NH+]1	REAL300004507929	1	41	0.0	-56.12	340.88	5.13	-50.99
CC1=CC=CC(NCCNC(=O)CN2C=CC(C(=O)[O-])=N2)=[NH+]1	REAL300004507930	1	39	0.0	-87.82	335.52	4.44	-83.38
CC1=CC=CC(NCCNC(=O)CCCN2C=CC(C(=O)[O-])=N2)=[NH+]1	REAL300004507931	1	45	0.0	-87.70	379.12	5.81	-81.89
CC1=CC=CC(NCCNC(=O)[C@H]2CC[C@@H](CCC(=O)[O-])O2)=[NH+]1	REAL300004507932	1	46	0.0	-76.64	373.09	6.19	-70.45
CC1=CC=CC(NCCNC(=O)CC[C@@H]2C[C@H](C(=O)[O-])CO2)=[NH+]1	REAL300004507933	1	46	0.0	-68.96	372.24	5.08	-63.88
CC1=C(C(=O)NCCNC2=[NH+]C(C)=CC=C2)OC(C(=O)[O-])=C1	REAL300004507934	1	39	0.0	-57.45	333.68	5.35	-52.10
CC1=CC=CC(NCCNC(=O)[C@@H]2C3C=CC(CC3)[C@@H]2C(=O)[O-])=[NH+]1	REAL300004507935	1	47	0.0	-57.95	361.10	7.35	-50.60
CC1=CC=CC(NCCNC(=O)[C@H]2CCCC[C@H]2C(=O)[O-])=[NH+]1	REAL300004507936	1	45	0.0	-69.55	342.81	7.04	-62.51
CC1=CC=CC(NCCNC(=O)C[N@@H+]2CCCC(C(=O)[O-])C2)=N1	REAL300004507937	0	47	0.0	-53.14	362.02	6.04	-47.10
CC1=CC=CC(NCCNC(=O)C[N@H+]2CCCC(C(=O)[O-])C2)=N1	REAL300004507937	1	47	0.0	-49.96	360.11	5.59	-44.37
CC1=CC=CC(NCCNC(=O)C2(C(=O)[O-])CC2C2=CC=CC=C2)=[NH+]1	REAL300004507938	1	46	0.0	-47.16	369.36	8.10	-39.06
CC1=CC=CC(NCCNC(=O)C2=C(CC(=O)[O-])C3=CC=CC=C3N2)=[NH+]1	REAL300004507939	1	46	0.0	-76.28	381.59	6.98	-69.30
CC1=CC=CC(NCCNC(=O)CN2C=C(C(=O)[O-])C3=CC=CC=C32)=[NH+]1	REAL300004507940	1	46	0.0	-87.71	387.46	8.39	-79.32
CC1=CC=CC(NCCNC(=O)C2CC3(CC3C(=O)[O-])C2)=[NH+]1	REAL300004507941	1	43	0.0	-69.04	350.52	6.59	-62.45
CC1=CC=CC(NCCNC(=O)[C@H]2C[C@]2(C(=O)[O-])C(C)C)=[NH+]1	REAL300004507942	1	45	0.0	-74.35	361.20	7.03	-67.32
CC1=CC=CC(NCCNC(=O)C2=CC(C(=O)[O-])=CC=C2C)=[NH+]1	REAL300004507943	1	42	0.0	-57.74	345.46	6.95	-50.79
CC1=CC=CC(NCCNC(=O)C2=C(C(=O)[O-])SC=C2)=[NH+]1	REAL300004507944	1	36	0.0	-76.03	317.22	6.21	-69.82
CC1=CC=CC(NCCNC(=O)C2=CN=CC(C(=O)[O-])=C2C)=[NH+]1	REAL300004507945	1	41	0.0	-68.70	335.11	5.04	-63.66
CC1=CC=CC(NCCNC(=O)C2=CC=C(C(=O)[O-])C=C2C)=[NH+]1	REAL300004507946	1	42	0.0	-68.97	345.45	6.95	-62.02
CC1=CC=CC(NCCNC(=O)C2=CC=C(C(=O)[O-])C=C2Cl)=[NH+]1	REAL300004507947	1	39	0.0	-67.79	341.92	6.78	-61.01
CC1=CC=CC(NCCNC(=O)C2CC3(CC(C(=O)[O-])C3)C2)=[NH+]1	REAL300004507948	1	46	0.0	-70.76	370.37	7.12	-63.64
COC1=CC(C(=O)[O-])=NC(C(=O)NCCNC2=CC=CC(C)=[NH+]2)=C1	REAL300004507949	1	42	0.0	-54.63	357.29	3.87	-50.76
CC1=CC=CC(NCCNC(=O)C2=CC=C(C(=O)[O-])N2C)=[NH+]1	REAL300004507950	1	40	0.0	-69.13	332.06	5.49	-63.64
CC1=CC=CC(NCCNC(=O)C2=CC=C(CCC(=O)[O-])C=C2)=[NH+]1	REAL300004507951	1	45	0.0	-68.14	373.02	7.85	-60.29
CC1=NNC(C(=O)NCCNC2=[NH+]C(C)=CC=C2)=C1C(=O)[O-]	REAL300004507952	1	39	0.0	-71.40	324.99	4.09	-67.31
CC1=CC=CC(NCCNC(=O)C2CC3(C2)C(C(=O)[O-])C3(F)F)=[NH+]1	REAL300004507953	1	43	0.0	-67.66	363.51	6.76	-60.90
CC1=CC=CC(NCCNC(=O)C2=CSC(C(=O)[O-])=N2)=[NH+]1	REAL300004507954	1	35	0.0	-54.20	319.11	3.42	-50.78
CC1=C(C(=O)NCCNC2=[NH+]C(C)=CC=C2)C=C(C(=O)[O-])S1	REAL300004507955	1	39	0.0	-58.70	338.69	6.11	-52.59
CC1=CC=CC(NCCNC(=O)C2=CC3=C(SC(C(=O)[O-])=C3)S2)=[NH+]1	REAL300004507956	1	39	0.0	-69.48	359.25	6.85	-62.63
COC1=CC(C(=O)[O-])=C(Cl)C(C(=O)NCCNC2=CC=CC(C)=[NH+]2)=C1	REAL300004507957	1	43	0.0	-71.81	367.15	5.96	-65.85
CC1=CC=CC(NCCNC(=O)C2=C(F)C=CC(C(=O)[O-])=C2C)=[NH+]1	REAL300004507958	1	42	0.0	-61.54	357.22	6.68	-54.86
CC1=CC=CC(NCCNC(=O)C2=CC3=C(C(=O)[O-])C=CC=C3S2)=[NH+]1	REAL300004507959	1	42	0.0	-77.30	364.61	7.55	-69.75
CC1=CC=CC(NCCNC(=O)CCC2=CC=CN=C2C(=O)[O-])=[NH+]1	REAL300004507960	1	44	0.0	-70.32	363.00	5.73	-64.59
CC1=CC=CC(NCCNC(=O)C23CC(C(=O)[O-])(C2)CO3)=[NH+]1	REAL300004507961	1	41	0.0	-62.16	339.24	3.86	-58.30
CC1=CC=CC(NCCNC(=O)/C=C/C2=CC=C(C(=O)[O-])C=C2)=[NH+]1	REAL300004507962	1	43	0.0	-72.65	363.96	7.47	-65.18
CC1=CC=CC(NCCNC(=O)C2(C(=O)[O-])CC3(CCC3)C2)=[NH+]1	REAL300004507963	1	46	0.0	-50.33	360.58	6.98	-43.35
CC1=CC=CC(NCCNC(=O)C2=C(C(=O)[O-])C=NN2C)=[NH+]1	REAL300004507964	1	39	0.0	-65.85	335.41	3.69	-62.16
CC1=CC=CC(NCCNC(=O)C2=CC3=C(N2)C(C(=O)[O-])=CS3)=[NH+]1	REAL300004507965	1	40	0.0	-59.88	354.61	5.29	-54.59
CC1=CC=CC(NCCNC(=O)C2=CC3=C(C=C(C(=O)[O-])S3)N2)=[NH+]1	REAL300004507966	1	40	0.0	-70.01	354.80	5.42	-64.59
CC1=CC=CC(NCCNC(=O)C2=CC3=C(N2)C(C(=O)[O-])=CO3)=[NH+]1	REAL300004507967	1	40	0.0	-61.46	345.97	4.43	-57.03
CC1=CC=CC(NCCNC(=O)C2=CC=CC(C(=O)[O-])=C2C)=[NH+]1	REAL300004507968	1	42	0.0	-75.74	339.59	6.82	-68.92
CC1=CC=CC(NCCNC(=O)C=CC2=CC=C(C(=O)[O-])N=C2)=[NH+]1	REAL300004507969	1	42	0.0	-74.09	359.73	5.69	-68.40
CC1=CC=CC(NCCNC(=O)C2=CC(C(=O)[O-])=CS2)=[NH+]1	REAL300004507970	1	36	0.0	-73.29	322.66	5.28	-68.01
CC1=CC=CC(NCCNC(=O)[C@@H]2[C@H]3CC[C@H](O3)[C@@H]2C(=O)[O-])=[NH+]1	REAL300004507971	1	44	0.0	-64.63	349.58	4.65	-59.98
CC1=CC=CC(NCCNC(=O)C2=CC=CC3=C(C(=O)[O-])C=CC=C23)=[NH+]1	REAL300004507972	1	45	0.0	-75.38	365.45	8.34	-67.04
CC1=CC=CC(NCCNC(=O)[C@@]2(C(C)C)C[C@H]2C(=O)[O-])=[NH+]1	REAL300004507973	1	45	0.0	-53.80	358.86	6.38	-47.42
CC1=CC=CC(NCCNC(=O)CC2=CC=C(C(=O)[O-])C=C2C)=[NH+]1	REAL300004507974	1	45	0.0	-80.70	370.82	7.42	-73.28
CC1=CC=CC(NCCNC(=O)CC2=CC(C(=O)[O-])=CS2)=[NH+]1	REAL300004507975	1	39	0.0	-76.51	345.66	6.09	-70.42
CC1=CC=CC(NCCNC(=O)CC2=CC=C(C(=O)[O-])C(F)=C2)=[NH+]1	REAL300004507976	1	42	0.0	-82.34	358.65	6.99	-75.35
CC1=CC=CC(NCCNC(=O)C2=C3CCCCC3=C(C(=O)[O-])S2)=[NH+]1	REAL300004507977	1	46	0.0	-62.33	378.44	7.81	-54.52
CC1=CC=CC(NCCNC(=O)C23CCC(C(=O)[O-])(CC2)CC3)=[NH+]1	REAL300004507978	1	49	0.0	-70.47	373.01	7.18	-63.29
CC1=CC=C(NCCNC(=O)C2=CC=CC(OCC(=O)[O-])=C2)[NH+]=C1	REAL300004507979	1	43	0.0	-77.12	360.58	6.60	-70.52
CC1=CC=C(NCCNC(=O)C2=CC=C(C(=O)[O-])S2)[NH+]=C1	REAL300004507980	1	36	0.0	-63.24	323.80	5.49	-57.75
CC1=CC=C(NCCNC(=O)C2=CC=CC(C(=O)[O-])=N2)[NH+]=C1	REAL300004507981	1	38	0.0	-58.18	327.62	4.61	-53.57
CC1=CC=C(NCCNC(=O)C2=CC=CC=C2SC(C)C(=O)[O-])[NH+]=C1	REAL300004507982	1	46	0.0	-75.55	384.36	8.17	-67.38
CCOC1=CC(C(=O)NCCNC2=CC=C(C)C=[NH+]2)=CC=C1OCC(=O)[O-]	REAL300004507983	1	50	0.0	-75.69	411.57	7.27	-68.42
CC1=CC=C(NCCNC(=O)CCC2=CC=C(C(=O)[O-])C=C2)[NH+]=C1	REAL300004507984	1	45	0.0	-74.39	375.57	7.82	-66.57
CC1=CC=C(NCCNC(=O)C2=CC=NC(C(=O)[O-])=C2)[NH+]=C1	REAL300004507985	1	38	0.0	-82.35	325.59	4.57	-77.78
CC1=CC=C(NCCNC(=O)C=CC2=CC=C(C(=O)[O-])C=C2)[NH+]=C1	REAL300004507986	1	43	0.0	-74.13	364.02	7.52	-66.61
CC1=CC=C(NCCNC(=O)CNS(=O)(=O)C2=CC=C(C(=O)[O-])C=C2)[NH+]=C1	REAL300004507987	1	47	0.0	-72.97	408.23	2.71	-70.26
CC1=CC=C(NCCNC(=O)C2=CC(C(=O)[O-])=CC([N+](=O)[O-])=C2)[NH+]=C1	REAL300004507988	1	41	0.0	-57.37	357.66	6.99	-50.38
CC1=CC=C(NCCNC(=O)C2=CC(C(=O)[O-])=CC([N+](=O)[O-])=C2)[NH+]=C1	REAL300004507989	1	41	0.0	-57.37	357.66	6.99	-50.38
CC1=C(C(=O)[O-])C=NN1C1=CC=C(C(=O)NCCNC2=CC=C(C)C=[NH+]2)C=C1	REAL300004507990	1	49	0.0	-75.99	404.50	7.89	-68.10
CC1=CC=C(NCCNC(=O)C2=CC(C(=O)[O-])=NN2C2=CC=CC=C2)[NH+]=C1	REAL300004507991	1	46	0.0	-83.50	387.14	7.93	-75.57
CC1=CC=C(NCCNC(=O)CCC2=CC=CC=C2C(=O)[O-])[NH+]=C1	REAL300004507992	1	45	0.0	-67.00	367.02	7.55	-59.45
CC1=CC=C(NCCNC(=O)C2=CC(C)=C(OCC(=O)[O-])C(C)=C2)[NH+]=C1	REAL300004507993	1	49	0.0	-72.58	404.60	8.15	-64.43
CC1=CC=C(NCCNC(=O)CC2=CC=CC(C(=O)[O-])=C2)[NH+]=C1	REAL300004507994	1	42	0.0	-78.60	354.18	7.00	-71.60
CC1=CC=C(NCCNC(=O)C2CCCC(C(=O)[O-])C2)[NH+]=C1	REAL300004507995	1	45	0.0	-78.47	349.08	6.41	-72.06
CC1=CC=C(NCCNC(=O)C2=CC=C(C(=O)[O-])N=C2)[NH+]=C1	REAL300004507996	1	38	0.0	-70.36	325.38	4.54	-65.82
CC1=CC=C(NCCNC(=O)C2=CC=C(C(=O)[O-])C=N2)[NH+]=C1	REAL300004507997	1	38	0.0	-60.64	326.91	4.60	-56.04
CC1=CC=C(NCCNC(=O)C2=CC=C(C(=O)[O-])C=C2F)[NH+]=C1	REAL300004507998	1	39	0.0	-70.70	334.02	6.40	-64.30
CC1=CC=C(NCCNC(=O)C2=CN=C(C(=O)[O-])C=N2)[NH+]=C1	REAL300004507999	1	37	0.0	-63.07	322.49	2.73	-60.34
CC1=CC=C(NCCNC(=O)[C@H]2CC[C@H](C(=O)[O-])CC2)[NH+]=C1	REAL300004508000	1	45	0.0	-69.08	354.32	6.55	-62.53
CC1=CC=C(NCCNC(=O)C2CCC(C(=O)[O-])CC2)[NH+]=C1	REAL300004508001	1	45	0.0	-72.86	347.77	6.38	-66.48
CC1=CC=C(NCCNC(=O)CC2=CC=C(C(=O)[O-])C=C2)[NH+]=C1	REAL300004508002	1	42	0.0	-80.74	354.17	7.01	-73.73
CC1=CC=C(NCCNC(=O)CN2C=C(C(=O)[O-])N=N2)[NH+]=C1	REAL300004508003	1	38	0.0	-82.46	331.32	2.98	-79.48
CC1=CC=C(NCCNC(=O)C2=CC=C(C(=O)[O-])C(C)=N2)[NH+]=C1	REAL300004508004	1	41	0.0	-60.69	343.17	5.11	-55.58
CC1=CC=C(NCCNC(=O)C2=CC(Br)=CC(C(=O)[O-])=C2)[NH+]=C1	REAL300004508005	1	39	0.0	-72.73	350.79	6.93	-65.80
CC1=CC=C(NCCNC(=O)C2=CC=CC(CC(=O)[O-])=C2)[NH+]=C1	REAL300004508006	1	42	0.0	-73.63	351.69	7.09	-66.54
CC1=CC=C(NCCNC(=O)C2=CC=CC=C2C2=CC=CC=C2C(=O)[O-])[NH+]=C1	REAL300004508007	1	49	0.0	-69.07	395.67	9.66	-59.41
CC1=CC=C(NCCNC(=O)C2=C(CC(=O)[O-])OC=C2)[NH+]=C1	REAL300004508008	1	39	0.0	-72.29	331.96	5.24	-67.05
CC1=COC(CC(=O)[O-])=C1C(=O)NCCNC1=CC=C(C)C=[NH+]1	REAL300004508009	1	42	0.0	-70.67	358.79	5.87	-64.80
CC1=CC=C(NCCNC(=O)C2=CC(C(=O)[O-])=CC=N2)[NH+]=C1	REAL300004508010	1	38	0.0	-68.07	327.10	4.62	-63.45
CC1=CC=C(NCCNC(=O)CC2CCC(C(=O)[O-])CC2)[NH+]=C1	REAL300004508011	1	48	0.0	-75.48	374.30	7.26	-68.22
CC1=CC=C(NCCNC(=O)C23CCC(C(=O)[O-])(CC2)C3)[NH+]=C1	REAL300004508012	1	46	0.0	-77.79	363.46	6.70	-71.09
CC1=CC=C(NCCNC(=O)C23CCC(C(=O)[O-])(CC2)CC3)[NH+]=C1	REAL300004508013	1	49	0.0	-71.94	373.06	7.22	-64.72
CC1=CC=C(NCCNC(=O)C2=CC=NC3=C(C(=O)[O-])C=NN32)[NH+]=C1	REAL300004508014	1	41	0.0	-71.59	351.36	5.63	-65.96
CC1=CC=C(NCCNC(=O)C2=C(CC(=O)[O-])C3=CC=CC=C3N2)[NH+]=C1	REAL300004508015	1	46	0.0	-77.58	381.65	7.04	-70.54
CC1=CC=C(NCCNC(=O)CC2CCCC3=CC=C(C(=O)[O-])C=C32)[NH+]=C1	REAL300004508016	1	52	0.0	-69.09	408.41	9.23	-59.86
CC1=C(C(=O)NCCNC2=CC=C(C)C=[NH+]2)C=C(C(=O)[O-])O1	REAL300004508017	1	39	0.0	-63.29	332.64	5.47	-57.82
CC1=C(C(=O)[O-])OC(C(=O)NCCNC2=CC=C(C)C=[NH+]2)=C1	REAL300004508018	1	39	0.0	-59.10	333.85	5.31	-53.79
CC1=CC=C(NCCNC(=O)CN2C=C(C(=O)[O-])C=N2)[NH+]=C1	REAL300004508019	1	39	0.0	-78.54	336.25	4.47	-74.07
CC1=CC=C(NCCNC(=O)C2=CC=C(C=CC(=O)[O-])O2)[NH+]=C1	REAL300004508020	1	40	0.0	-62.54	349.06	5.92	-56.62
CC1=CC=C(NCCNC(=O)C2(C(=O)[O-])CC3(CCC3)C2)[NH+]=C1	REAL300004508021	1	46	0.0	-51.88	360.63	7.03	-44.85
CC1=CC=C(NCCNC(=O)C2=CC=C(OCC(=O)[O-])C=C2)[NH+]=C1	REAL300004508022	1	43	0.0	-70.27	360.51	6.62	-63.65
CC1=CC=C(NCCNC(=O)C2CC(C(=O)[O-])=NN2C2=CC=CC=C2)[NH+]=C1	REAL300004508023	1	48	0.0	-78.22	397.80	6.90	-71.32
CC1=CC=C(NCCNC(=O)C2=CC=C(C(=O)[O-])C=N2)[NH+]=C1	REAL300004508024	1	38	0.0	-60.64	326.91	4.60	-56.04
CC1=CC=C(NCCNC(=O)C2=CC(C(=O)[O-])=NN2C)[NH+]=C1	REAL300004508025	1	39	0.0	-68.38	331.94	3.99	-64.39
CC1=CC=C(NCCNC(=O)[C@H]2C[C@@H](C)[C@H](C(=O)[O-])O2)[NH+]=C1	REAL300004508026	1	43	0.0	-75.81	351.87	5.84	-69.97
CC1=CC=C(NCCNC(=O)C2=CC=C(CC(=O)[O-])C=C2)[NH+]=C1	REAL300004508027	1	42	0.0	-67.56	351.68	7.10	-60.46
CC1=CC=C(NCCNC(=O)C2=CC=C(C=CC(=O)[O-])C=C2)[NH+]=C1	REAL300004508028	1	43	0.0	-71.89	361.58	7.63	-64.26
CC1=CC=C(NCCNC(=O)C=CC2=CC(C(=O)[O-])=CO2)[NH+]=C1	REAL300004508029	1	40	0.0	-70.58	348.57	5.77	-64.81
CC1=CC=C(NCCNC(=O)C2=CC=CC=C2CCC(=O)[O-])[NH+]=C1	REAL300004508030	1	45	0.0	-75.61	364.49	7.86	-67.75
CC1=CC=C(NCCNC(=O)COCC2=C(C(=O)[O-])N=CO2)[NH+]=C1	REAL300004508031	1	42	0.0	-79.58	362.27	2.07	-77.51
CC1=CC=C(NCCNC(=O)C=CC2=CC=C(C(=O)[O-])O2)[NH+]=C1	REAL300004508032	1	40	0.0	-66.62	350.11	6.14	-60.48
CC1=CC=C(NCCNC(=O)C2=CC=C(C)C(C(=O)[O-])=C2)[NH+]=C1	REAL300004508033	1	42	0.0	-79.52	345.49	6.86	-72.66
CC1=CC=C(NCCNC(=O)C2=CN=CC(C(=O)[O-])=C2)[NH+]=C1	REAL300004508034	1	38	0.0	-72.12	324.66	4.53	-67.59
CC1=CC=C(NCCNC(=O)C2=CC(C(=O)[O-])=CN=C2C)[NH+]=C1	REAL300004508035	1	41	0.0	-57.76	340.97	5.19	-52.57
CC1=CC=C(NCCNC(=O)CN2C=CC(C(=O)[O-])=N2)[NH+]=C1	REAL300004508036	1	39	0.0	-88.97	335.58	4.49	-84.48
CC1=CC=C(NCCNC(=O)CCCN2C=CC(C(=O)[O-])=N2)[NH+]=C1	REAL300004508037	1	45	0.0	-88.94	379.19	5.87	-83.07
CC1=CC=C(NCCNC(=O)[C@H]2CC[C@@H](CCC(=O)[O-])O2)[NH+]=C1	REAL300004508038	1	46	0.0	-77.69	373.35	6.28	-71.41
CC1=CC=C(NCCNC(=O)CC[C@@H]2C[C@H](C(=O)[O-])CO2)[NH+]=C1	REAL300004508039	1	46	0.0	-70.32	372.30	5.12	-65.20
CC1=C(C(=O)NCCNC2=CC=C(C)C=[NH+]2)OC(C(=O)[O-])=C1	REAL300004508040	1	39	0.0	-59.06	333.73	5.41	-53.65
CC1=CC=C(NCCNC(=O)[C@@H]2C3C=CC(CC3)[C@@H]2C(=O)[O-])[NH+]=C1	REAL300004508041	1	47	0.0	-48.13	352.36	7.64	-40.49
CC1=CC=C(NCCNC(=O)[C@H]2CCCC[C@H]2C(=O)[O-])[NH+]=C1	REAL300004508042	1	45	0.0	-70.74	342.87	7.10	-63.64
CC1=CC=C(NCCNC(=O)C[N@@H+]2CCCC(C(=O)[O-])C2)N=C1	REAL300004508043	0	47	0.0	-52.79	361.86	6.06	-46.73
CC1=CC=C(NCCNC(=O)C[N@H+]2CCCC(C(=O)[O-])C2)N=C1	REAL300004508043	1	47	0.0	-49.71	359.95	5.62	-44.09
CC1=CC=C(NCCNC(=O)C2(C(=O)[O-])CC2C2=CC=CC=C2)[NH+]=C1	REAL300004508044	1	46	0.0	-48.78	369.42	8.16	-40.62
CC1=CC=C(NCCNC(=O)C2=C(CC(=O)[O-])C3=CC=CC=C3N2)[NH+]=C1	REAL300004508045	1	46	0.0	-77.58	381.65	7.04	-70.54
CC1=CC=C(NCCNC(=O)CN2C=C(C(=O)[O-])C3=CC=CC=C32)[NH+]=C1	REAL300004508046	1	46	0.0	-88.98	387.53	8.45	-80.53
CC1=CC=C(NCCNC(=O)C2CC3(CC3C(=O)[O-])C2)[NH+]=C1	REAL300004508047	1	43	0.0	-75.44	351.86	6.67	-68.77
CC1=CC=C(NCCNC(=O)[C@H]2C[C@]2(C(=O)[O-])C(C)C)[NH+]=C1	REAL300004508048	1	45	0.0	-75.52	361.26	7.09	-68.43
CC1=CC=C(NCCNC(=O)C2=CC(C(=O)[O-])=CC=C2C)[NH+]=C1	REAL300004508049	1	42	0.0	-59.40	345.53	7.01	-52.39
CC1=CC=C(NCCNC(=O)C2=C(C(=O)[O-])SC=C2)[NH+]=C1	REAL300004508050	1	36	0.0	-76.68	316.57	6.28	-70.40
CC1=CC=C(NCCNC(=O)C2=CN=CC(C(=O)[O-])=C2C)[NH+]=C1	REAL300004508051	1	41	0.0	-70.05	335.16	5.09	-64.96
CC1=CC=C(NCCNC(=O)C2=CC=C(C(=O)[O-])C=C2C)[NH+]=C1	REAL300004508052	1	42	0.0	-70.44	345.52	7.00	-63.44
CC1=CC=C(NCCNC(=O)C2=CC=C(C(=O)[O-])C=C2Cl)[NH+]=C1	REAL300004508053	1	39	0.0	-69.30	341.98	6.84	-62.46
CC1=CC=C(NCCNC(=O)C2CC3(CC(C(=O)[O-])C3)C2)[NH+]=C1	REAL300004508054	1	46	0.0	-72.18	370.43	7.18	-65.00
COC1=CC(C(=O)[O-])=NC(C(=O)NCCNC2=CC=C(C)C=[NH+]2)=C1	REAL300004508055	1	42	0.0	-56.37	357.35	3.93	-52.44
CC1=CC=C(NCCNC(=O)C2=CC=C(C(=O)[O-])N2C)[NH+]=C1	REAL300004508056	1	40	0.0	-70.53	332.30	5.55	-64.98
CC1=CC=C(NCCNC(=O)C2=CC=C(CCC(=O)[O-])C=C2)[NH+]=C1	REAL300004508057	1	45	0.0	-69.61	373.08	7.91	-61.70
CC1=CC=C(NCCNC(=O)C2CC3(C2)C(C(=O)[O-])C3(F)F)[NH+]=C1	REAL300004508059	1	43	0.0	-69.12	363.57	6.83	-62.29
CC1=CC=C(NCCNC(=O)C2=CSC(C(=O)[O-])=N2)[NH+]=C1	REAL300004508060	1	35	0.0	-55.84	319.17	3.48	-52.36
CC1=C(C(=O)NCCNC2=CC=C(C)C=[NH+]2)C=C(C(=O)[O-])S1	REAL300004508061	1	39	0.0	-60.25	339.93	6.18	-54.07
CC1=CC=C(NCCNC(=O)C2=CC3=C(SC(C(=O)[O-])=C3)S2)[NH+]=C1	REAL300004508062	1	39	0.0	-70.95	359.31	6.90	-64.05
COC1=CC(C(=O)[O-])=C(Cl)C(C(=O)NCCNC2=CC=C(C)C=[NH+]2)=C1	REAL300004508063	1	43	0.0	-73.20	367.21	6.00	-67.20
CC1=CC=C(NCCNC(=O)C2=C(F)C=CC(C(=O)[O-])=C2C)[NH+]=C1	REAL300004508064	1	42	0.0	-61.44	353.43	6.62	-54.82
CC1=CC=C(NCCNC(=O)C2=CC3=C(C(=O)[O-])C=CC=C3S2)[NH+]=C1	REAL300004508065	1	42	0.0	-78.61	364.67	7.60	-71.01
CC1=CC=C(NCCNC(=O)CCC2=CC=CN=C2C(=O)[O-])[NH+]=C1	REAL300004508066	1	44	0.0	-70.73	362.63	5.79	-64.94
CC1=CC=C(NCCNC(=O)C23CC(C(=O)[O-])(C2)CO3)[NH+]=C1	REAL300004508067	1	41	0.0	-64.17	339.94	3.82	-60.35
CC1=CC=C(NCCNC(=O)/C=C/C2=CC=C(C(=O)[O-])C=C2)[NH+]=C1	REAL300004508068	1	43	0.0	-74.13	364.02	7.52	-66.61
CC1=CC=C(NCCNC(=O)C2(C(=O)[O-])CC3(CCC3)C2)[NH+]=C1	REAL300004508069	1	46	0.0	-51.88	360.63	7.03	-44.85
CC1=CC=C(NCCNC(=O)C2=C(C(=O)[O-])C=NN2C)[NH+]=C1	REAL300004508070	1	39	0.0	-67.30	335.47	3.75	-63.55
CC1=CC=C(NCCNC(=O)C2=CC3=C(N2)C(C(=O)[O-])=CS3)[NH+]=C1	REAL300004508071	1	40	0.0	-61.52	354.67	5.33	-56.19
CC1=CC=C(NCCNC(=O)C2=CC3=C(C=C(C(=O)[O-])S3)N2)[NH+]=C1	REAL300004508072	1	40	0.0	-71.50	354.86	5.48	-66.02
CC1=CC=C(NCCNC(=O)C2=CC3=C(N2)C(C(=O)[O-])=CO3)[NH+]=C1	REAL300004508073	1	40	0.0	-63.10	346.03	4.48	-58.62
CC1=CC=C(NCCNC(=O)C2=CC=CC(C(=O)[O-])=C2C)[NH+]=C1	REAL300004508074	1	42	0.0	-77.08	339.65	6.88	-70.20
CC1=CC=C(NCCNC(=O)C=CC2=CC=C(C(=O)[O-])N=C2)[NH+]=C1	REAL300004508075	1	42	0.0	-75.55	359.80	5.75	-69.80
CC1=CC=C(NCCNC(=O)C2=CC(C(=O)[O-])=CS2)[NH+]=C1	REAL300004508076	1	36	0.0	-74.65	322.72	5.34	-69.31
CC1=CC=C(NCCNC(=O)[C@@H]2[C@H]3CC[C@H](O3)[C@@H]2C(=O)[O-])[NH+]=C1	REAL300004508077	1	44	0.0	-64.99	349.63	4.69	-60.30
CC1=CC=C(NCCNC(=O)C2=CC=CC3=C(C(=O)[O-])C=CC=C23)[NH+]=C1	REAL300004508078	1	45	0.0	-76.85	365.51	8.39	-68.46
CC1=CC=C(NCCNC(=O)[C@@]2(C(C)C)C[C@H]2C(=O)[O-])[NH+]=C1	REAL300004508079	1	45	0.0	-49.61	360.81	6.90	-42.71
CC1=CC=C(NCCNC(=O)CC2=CC=C(C(=O)[O-])C=C2C)[NH+]=C1	REAL300004508080	1	45	0.0	-82.07	370.88	7.47	-74.60
CC1=CC=C(NCCNC(=O)CC2=CC(C(=O)[O-])=CS2)[NH+]=C1	REAL300004508081	1	39	0.0	-77.73	345.72	6.14	-71.59
CC1=CC=C(NCCNC(=O)CC2=CC=C(C(=O)[O-])C(F)=C2)[NH+]=C1	REAL300004508082	1	42	0.0	-83.60	358.72	7.04	-76.56
CC1=CC=C(NCCNC(=O)C2=C3CCCCC3=C(C(=O)[O-])S2)[NH+]=C1	REAL300004508083	1	46	0.0	-63.90	378.49	7.86	-56.04
CC1=CC=C(NCCNC(=O)C23CCC(C(=O)[O-])(CC2)CC3)[NH+]=C1	REAL300004508084	1	49	0.0	-71.94	373.06	7.22	-64.72
CC(CNC(=O)C[N@@H+]1CCCC(C(=O)[O-])C1)C1=CC=C(Br)C=C1	REAL300004508160	0	46	0.0	-50.55	368.88	9.38	-41.17
CC(CNC(=O)C[N@H+]1CCCC(C(=O)[O-])C1)C1=CC=C(Br)C=C1	REAL300004508160	1	46	0.0	-47.47	367.73	8.94	-38.53
O=C([O-])C1CCC[N@@H+](CC(=O)NCCC2=CC=C(O)C=C2)C1	REAL300004508242	0	44	0.0	-52.43	343.02	5.32	-47.11
O=C([O-])C1CCC[N@H+](CC(=O)NCCC2=CC=C(O)C=C2)C1	REAL300004508242	1	44	0.0	-49.01	341.11	4.87	-44.14
C[NH+](C)CC1=CC=CC(CNC(=O)C2=CC=C(C(=O)[O-])C=C2)=C1	REAL300004508271	0	43	0.0	-75.45	353.31	9.10	-66.35
C[NH+](C)CC1=CC=CC(CNC(=O)C2=CC=CC(OCC(=O)[O-])=C2)=C1	REAL300004508272	0	47	0.0	-82.71	384.40	9.37	-73.34
C[NH+](C)CC1=CC=CC(CNC(=O)C2=CC=CC(C(=O)[O-])=C2)=C1	REAL300004508273	0	43	0.0	-85.63	353.32	9.10	-76.53
C[NH+](C)CC1=CC=CC(CNC(=O)C2=CC=C(C(=O)[O-])S2)=C1	REAL300004508274	0	40	0.0	-69.51	347.61	8.26	-61.25
C[NH+](C)CC1=CC=CC(CNC(=O)C2=CC=CC(C(=O)[O-])=N2)=C1	REAL300004508275	0	42	0.0	-66.29	351.44	7.37	-58.92
CC(SC1=CC=CC=C1C(=O)NCC1=CC=CC(C[NH+](C)C)=C1)C(=O)[O-]	REAL300004508276	0	50	0.0	-84.93	406.15	10.85	-74.08
CCOC1=CC(C(=O)NCC2=CC=CC(C[NH+](C)C)=C2)=CC=C1OCC(=O)[O-]	REAL300004508277	0	54	0.0	-80.54	435.39	10.05	-70.49
C[NH+](C)CC1=CC=CC(CNC(=O)CCC2=CC=C(C(=O)[O-])C=C2)=C1	REAL300004508278	0	49	0.0	-80.38	399.39	10.58	-69.80
C[NH+](C)CC1=CC=CC(CNC(=O)C2=CC=NC(C(=O)[O-])=C2)=C1	REAL300004508279	0	42	0.0	-87.28	349.46	7.33	-79.95
C[NH+](C)CC1=CC=CC(CNC(=O)C=CC2=CC=C(C(=O)[O-])C=C2)=C1	REAL300004508280	0	47	0.0	-79.71	387.89	10.28	-69.43
C[NH+](C)CC1=CC=CC(CNC(=O)C2=CC(C(=O)[O-])=CC([N+](=O)[O-])=C2)=C1	REAL300004508281	0	45	0.0	-75.09	381.45	9.76	-65.33
C[NH+](C)CC1=CC=CC(CNC(=O)C2=CC(C(=O)[O-])=CC([N+](=O)[O-])=C2)=C1	REAL300004508282	0	45	0.0	-75.09	381.45	9.76	-65.33
CC1=C(C(=O)[O-])C=NN1C1=CC=C(C(=O)NCC2=CC=CC(C[NH+](C)C)=C2)C=C1	REAL300004508283	0	53	0.0	-80.32	428.37	10.65	-69.67
C[NH+](C)CC1=CC=CC(CNC(=O)C2=CC(C(=O)[O-])=NN2C2=CC=CC=C2)=C1	REAL300004508284	0	50	0.0	-77.83	411.45	10.11	-67.72
C[NH+](C)CC1=CC=CC(CNC(=O)C2=CC=C(C(=O)[O-])O2)=C1	REAL300004508285	0	40	0.0	-65.64	339.81	7.48	-58.16
C[NH+](C)CC1=CC=CC(CNC(=O)CCC2=CC=CC=C2C(=O)[O-])=C1	REAL300004508286	0	49	0.0	-72.09	390.74	10.32	-61.77
CC1=CC(C(=O)NCC2=CC=CC(C[NH+](C)C)=C2)=CC(C)=C1OCC(=O)[O-]	REAL300004508287	0	53	0.0	-77.44	428.40	10.92	-66.52
C[NH+](C)CC1=CC=CC(CNC(=O)CC2=CC=CC(C(=O)[O-])=C2)=C1	REAL300004508288	0	46	0.0	-83.08	378.05	9.76	-73.32
C[NH+](C)CC1=CC=CC(CNC(=O)C2CCCC(C(=O)[O-])C2)=C1	REAL300004508289	0	49	0.0	-85.47	372.92	9.16	-76.31
C[NH+](C)CC1=CC=CC(CNC(=O)C2=CC=C(C(=O)[O-])N=C2)=C1	REAL300004508290	0	42	0.0	-75.34	349.20	7.32	-68.02
C[NH+](C)CC1=CC=CC(CNC(=O)C2=CC=C(C(=O)[O-])C=N2)=C1	REAL300004508291	0	42	0.0	-67.28	350.72	7.36	-59.92
C[NH+](C)CC1=CC=CC(CNC(=O)CC(C)(C)CC(=O)[O-])=C1	REAL300004508292	0	48	0.0	-75.69	362.53	8.52	-67.17
C[NH+](C)CC1=CC=CC(CNC(=O)C2=CC=C(C(=O)[O-])C=C2F)=C1	REAL300004508293	0	43	0.0	-75.52	357.85	9.16	-66.36
C[NH+](C)CC1=CC=CC(CNC(=O)C2=CN=C(C(=O)[O-])C=N2)=C1	REAL300004508294	0	41	0.0	-69.31	346.31	5.49	-63.82
C[NH+](C)CC1=CC=CC(CNC(=O)[C@H]2CC[C@H](C(=O)[O-])CC2)=C1	REAL300004508295	0	49	0.0	-75.31	378.13	9.29	-66.02
C[NH+](C)CC1=CC=CC(CNC(=O)C2CCC(C(=O)[O-])CC2)=C1	REAL300004508296	0	49	0.0	-76.71	371.65	9.14	-67.57
C[NH+](C)CC1=CC=CC(CNC(=O)CC2=CC=C(C(=O)[O-])C=C2)=C1	REAL300004508297	0	46	0.0	-87.03	377.99	9.77	-77.26
C[NH+](C)CC1=CC=CC(CNC(=O)CN2C=C(C(=O)[O-])N=N2)=C1	REAL300004508298	0	42	0.0	-88.81	355.13	5.76	-83.05
CC1=NC(C(=O)NCC2=CC=CC(C[NH+](C)C)=C2)=CC=C1C(=O)[O-]	REAL300004508299	0	45	0.0	-67.27	367.00	7.87	-59.40
C[NH+](C)CC1=CC=CC(CNC(=O)C2=CC(Br)=CC(C(=O)[O-])=C2)=C1	REAL300004508300	0	43	0.0	-78.22	374.58	9.70	-68.52
C[NH+](C)CC1=CC=CC(CNC(=O)C2=CC=C(C(=O)[O-])C=C2)=C1	REAL300004508301	0	43	0.0	-75.45	353.31	9.10	-66.35
C[NH+](C)CC1=CC=CC(CNC(=O)[C@H]2CC[C@@H](C(=O)[O-])C2)=C1	REAL300004508302	0	46	0.0	-82.95	361.74	8.66	-74.29
C[NH+](C)CC1=CC=CC(CNC(=O)C2=CC=CC(CC(=O)[O-])=C2)=C1	REAL300004508303	0	46	0.0	-78.84	375.51	9.86	-68.98
C[NH+](C)CC1=CC=CC(CNC(=O)C2=CC=CC=C2C2=CC=CC=C2C(=O)[O-])=C1	REAL300004508304	0	53	0.0	-76.49	419.49	12.42	-64.07
C[NH+](C)CC1=CC=CC(CNC(=O)C2=C(CC(=O)[O-])OC=C2)=C1	REAL300004508305	0	43	0.0	-79.02	355.79	8.00	-71.02
CC1=COC(CC(=O)[O-])=C1C(=O)NCC1=CC=CC(C[NH+](C)C)=C1	REAL300004508306	0	46	0.0	-82.86	382.62	8.62	-74.24
C[NH+](C)CC1=CC=CC(CNC(=O)C2=CC(C(=O)[O-])=CC=N2)=C1	REAL300004508307	0	42	0.0	-75.47	350.93	7.37	-68.10
C[NH+](C)CC1=CC=CC(CNC(=O)C23CC(C(=O)[O-])(C2)C3)=C1	REAL300004508308	0	44	0.0	-74.03	356.75	8.66	-65.37
C[NH+](C)CC1=CC=CC(CNC(=O)CC2CCC(C(=O)[O-])CC2)=C1	REAL300004508309	0	52	0.0	-82.35	398.12	10.03	-72.32
C[NH+](C)CC1=CC=CC(CNC(=O)C23CCC(C(=O)[O-])(CC2)C3)=C1	REAL300004508310	0	50	0.0	-83.38	387.29	9.48	-73.90
C[NH+](C)CC1=CC=CC(CNC(=O)C23CCC(C(=O)[O-])(CC2)CC3)=C1	REAL300004508311	0	53	0.0	-77.09	396.84	10.00	-67.09
C[NH+](C)CC1=CC=CC(CNC(=O)CC(C)(C)CC(=O)[O-])=C1	REAL300004508312	0	48	0.0	-75.69	362.53	8.52	-67.17
C[NH+](C)CC1=CC=CC(CNC(=O)C2=CC=NC3=C(C(=O)[O-])C=NN32)=C1	REAL300004508313	0	45	0.0	-78.12	375.20	8.40	-69.72
C[NH+](C)CC1=CC=CC(CNC(=O)C2=C(CC(=O)[O-])C3=CC=CC=C3N2)=C1	REAL300004508314	0	50	0.0	-84.07	405.49	9.80	-74.27
C[NH+](C)CC1=CC=CC(CNC(=O)C2=NOC(C(=O)[O-])=C2)=C1	REAL300004508315	0	39	0.0	-65.74	334.19	6.66	-59.08
C[NH+](C)CC1=CC=CC(CNC(=O)C2(C(=O)[O-])CCCC2)=C1	REAL300004508316	0	46	0.0	-61.77	357.50	8.77	-53.00
C[NH+](C)CC1=CC=CC(CNC(=O)CC2CCCC3=CC=C(C(=O)[O-])C=C32)=C1	REAL300004508317	0	56	0.0	-73.65	432.24	12.00	-61.65
CC1=C(C(=O)NCC2=CC=CC(C[NH+](C)C)=C2)C=C(C(=O)[O-])O1	REAL300004508318	0	43	0.0	-69.62	356.51	8.24	-61.38
CC1=C(C(=O)[O-])OC(C(=O)NCC2=CC=CC(C[NH+](C)C)=C2)=C1	REAL300004508319	0	43	0.0	-66.13	357.67	8.07	-58.06
C[NH+](C)CC1=CC=CC(CNC(=O)CN2C=C(C(=O)[O-])C=N2)=C1	REAL300004508320	0	43	0.0	-84.94	360.12	7.24	-77.70
C[NH+](C)CC1=CC=CC(CNC(=O)C2=CC=C(C=CC(=O)[O-])O2)=C1	REAL300004508321	0	44	0.0	-68.51	372.87	8.68	-59.83
C[NH+](C)CC1=CC=CC(CNC(=O)C2(C(=O)[O-])CC3(CCC3)C2)=C1	REAL300004508322	0	50	0.0	-66.96	384.50	9.79	-57.17
C[NH+](C)CC1=CC=CC(CNC(=O)C2=CC=C(OCC(=O)[O-])C=C2)=C1	REAL300004508323	0	47	0.0	-75.42	384.32	9.38	-66.04
C[NH+](C)CC1=CC=CC(CNC(=O)C2CC(C(=O)[O-])=NN2C2=CC=CC=C2)=C1	REAL300004508324	0	52	0.0	-80.83	421.45	9.64	-71.19
C[NH+](C)CC1=CC=CC(CNC(=O)CCSCC(=O)[O-])=C1	REAL300004508325	0	43	0.0	-73.93	363.15	8.29	-65.64
C[NH+](C)CC1=CC=CC(CNC(=O)C2=CC=C(C(=O)[O-])C=N2)=C1	REAL300004508326	0	42	0.0	-67.28	350.72	7.36	-59.92
CN1N=C(C(=O)[O-])C=C1C(=O)NCC1=CC(C[NH+](C)C)=CC=C1	REAL300004508327	0	43	0.0	-73.90	355.76	6.76	-67.14
C[C@@H]1C[C@H](C(=O)NCC2=CC=CC(C[NH+](C)C)=C2)O[C@H]1C(=O)[O-]	REAL300004508328	0	47	0.0	-80.77	375.64	8.60	-72.17
C[NH+](C)CC1=CC=CC(CNC(=O)C(C)(C)CCC(=O)[O-])=C1	REAL300004508329	0	48	0.0	-80.93	371.34	8.64	-72.29
C[NH+](C)CC1=CC=CC(CNC(=O)C2=CC=C(CC(=O)[O-])C=C2)=C1	REAL300004508330	0	46	0.0	-72.24	375.56	9.86	-62.38
C[NH+](C)CC1=CC=CC(CNC(=O)C2=CC=C(C=CC(=O)[O-])C=C2)=C1	REAL300004508331	0	47	0.0	-76.88	385.45	10.38	-66.50
C[NH+](C)CC1=CC=CC(CNC(=O)C=CC2=CC(C(=O)[O-])=CO2)=C1	REAL300004508332	0	44	0.0	-76.80	372.39	8.52	-68.28
C[NH+](C)CC1=CC=CC(CNC(=O)C2=CC=CC=C2CCC(=O)[O-])=C1	REAL300004508333	0	49	0.0	-84.39	388.71	10.63	-73.76
C[NH+](C)CC1=CC=CC(CNC(=O)COCC2=C(C(=O)[O-])N=CO2)=C1	REAL300004508334	0	46	0.0	-84.74	386.08	4.84	-79.90
C[NH+](C)CC1=CC=CC(CNC(=O)C=CC2=CC=C(C(=O)[O-])O2)=C1	REAL300004508335	0	44	0.0	-72.94	373.93	8.91	-64.03
C[NH+](C)CC1=CC=CC(CNC(=O)[C@H]2CC[C@@H](C(=O)[O-])C2)=C1	REAL300004508336	0	46	0.0	-82.95	361.74	8.66	-74.29
CC1=CC=C(C(=O)NCC2=CC=CC(C[NH+](C)C)=C2)C=C1C(=O)[O-]	REAL300004508337	0	46	0.0	-85.21	369.32	9.62	-75.59
C[NH+](C)CC1=CC=CC(CNC(=O)C2=CN=CC(C(=O)[O-])=C2)=C1	REAL300004508338	0	42	0.0	-77.41	348.54	7.30	-70.11
CC1=NC=C(C(=O)[O-])C=C1C(=O)NCC1=CC=CC(C[NH+](C)C)=C1	REAL300004508339	0	45	0.0	-63.79	364.77	7.96	-55.83
C[NH+](C)CC1=CC=CC(CNC(=O)CN2C=CC(C(=O)[O-])=N2)=C1	REAL300004508340	0	43	0.0	-97.98	359.39	7.27	-90.71
C[NH+](C)CC1=CC=CC(CNC(=O)CCCN2C=CC(C(=O)[O-])=N2)=C1	REAL300004508341	0	49	0.0	-97.22	403.06	8.63	-88.59
C[NH+](C)CC1=CC=CC(CNC(=O)[C@H]2CC[C@@H](CCC(=O)[O-])O2)=C1	REAL300004508342	0	50	0.0	-84.95	397.16	9.04	-75.91
C[NH+](C)CC1=CC=CC(CNC(=O)CC[C@@H]2C[C@H](C(=O)[O-])CO2)=C1	REAL300004508343	0	50	0.0	-78.27	396.13	7.90	-70.37
CC1=C(C(=O)NCC2=CC=CC(C[NH+](C)C)=C2)OC(C(=O)[O-])=C1	REAL300004508344	0	43	0.0	-65.97	357.56	8.16	-57.81
C[NH+](C)CC1=CC=CC(CNC(=O)[C@@H]2C3C=CC(CC3)[C@@H]2C(=O)[O-])=C1	REAL300004508345	0	51	0.0	-65.50	384.88	10.16	-55.34
C[NH+](C)CC1=CC=CC(CNC(=O)[C@H]2CCCC[C@H]2C(=O)[O-])=C1	REAL300004508346	0	49	0.0	-78.43	366.71	9.86	-68.57
C[NH+](C)CC1=CC=CC(CNC(=O)CN2CCCC(C(=O)[O-])C2)=C1	REAL300004508347	1	51	0.0	-73.74	392.56	7.14	-66.60
C[NH+](C)CC1=CC=CC(CNC(=O)C2(C(=O)[O-])CC2C2=CC=CC=C2)=C1	REAL300004508348	0	50	0.0	-65.09	393.27	11.11	-53.98
C[NH+](C)CC1=CC=CC(CNC(=O)C2=C(CC(=O)[O-])C3=CC=CC=C3N2)=C1	REAL300004508349	0	50	0.0	-84.07	405.49	9.80	-74.27
C[NH+](C)CC1=CC=CC(CNC(=O)CN2C=C(C(=O)[O-])C3=CC=CC=C32)=C1	REAL300004508350	0	50	0.0	-97.21	411.39	11.21	-86.00
C[NH+](C)CC1=CC=CC(CNC(=O)C2CC3(CC3C(=O)[O-])C2)=C1	REAL300004508351	0	47	0.0	-85.09	371.27	10.25	-74.84
CC(C)[C@@]1(C(=O)[O-])C[C@@H]1C(=O)NCC1=CC=CC(C[NH+](C)C)=C1	REAL300004508352	0	49	0.0	-87.99	385.07	9.86	-78.13
CC1=CC=C(C(=O)[O-])C=C1C(=O)NCC1=CC=CC(C[NH+](C)C)=C1	REAL300004508353	0	46	0.0	-66.02	369.40	9.76	-56.26
C[NH+](C)CC1=CC=CC(CNC(=O)C2CC(C)(C(=O)[O-])C2)=C1	REAL300004508354	0	46	0.0	-70.67	362.49	8.51	-62.16
C[NH+](C)CC1=CC=CC(CNC(=O)C2=C(C(=O)[O-])SC=C2)=C1	REAL300004508355	0	40	0.0	-86.54	341.12	9.03	-77.51
C[NH+](C)CC1=CC=CC(CNC(=O)C2=CC(C(=O)[O-])=NN2)=C1	REAL300004508356	0	40	0.0	-79.60	337.24	5.50	-74.10
CC1=C(C(=O)[O-])C=NC=C1C(=O)NCC1=CC=CC(C[NH+](C)C)=C1	REAL300004508357	0	45	0.0	-75.41	358.99	7.87	-67.54
CC1=CC(C(=O)[O-])=CC=C1C(=O)NCC1=CC=CC(C[NH+](C)C)=C1	REAL300004508358	0	46	0.0	-75.49	369.33	9.78	-65.71
C[NH+](C)CC1=CC=CC(CNC(=O)C2=CC=C(C(=O)[O-])C=C2Cl)=C1	REAL300004508359	0	43	0.0	-74.10	365.81	9.59	-64.51
C[NH+](C)CC1=CC=CC(CNC(=O)C2CC3(CC(C(=O)[O-])C3)C2)=C1	REAL300004508360	0	50	0.0	-77.97	394.29	9.94	-68.03
COC1=CC(C(=O)[O-])=NC(C(=O)NCC2=CC=CC(C[NH+](C)C)=C2)=C1	REAL300004508361	0	46	0.0	-64.18	381.17	6.68	-57.50
CN1C(C(=O)[O-])=CC=C1C(=O)NCC1=CC(C[NH+](C)C)=CC=C1	REAL300004508362	0	44	0.0	-75.80	355.94	8.31	-67.49
C[NH+](C)CC1=CC=CC(CNC(=O)C2(C(=O)[O-])CC=CC2)=C1	REAL300004508363	0	44	0.0	-61.50	349.80	8.63	-52.87
C[NH+](C)CC1=CC=CC(CNC(=O)C2=CC=C(CCC(=O)[O-])C=C2)=C1	REAL300004508364	0	49	0.0	-74.54	396.96	10.67	-63.87
CC1=NNC(C(=O)NCC2=CC=CC(C[NH+](C)C)=C2)=C1C(=O)[O-]	REAL300004508365	0	43	0.0	-80.46	348.87	6.91	-73.55
C[NH+](C)CC1=CC=CC(CNC(=O)CC2(CC(=O)[O-])CC2)=C1	REAL300004508366	0	46	0.0	-75.51	364.88	8.84	-66.67
C[NH+](C)CC1=CC=CC(CNC(=O)C2CC3(C2)C(C(=O)[O-])C3(F)F)=C1	REAL300004508367	0	47	0.0	-76.46	387.40	9.59	-66.87
C[NH+](C)CC1=CC=CC(CNC(=O)C2=CSC(C(=O)[O-])=N2)=C1	REAL300004508368	0	39	0.0	-63.64	343.00	6.22	-57.42
CC1=C(C(=O)NCC2=CC=CC(C[NH+](C)C)=C2)C=C(C(=O)[O-])S1	REAL300004508369	0	43	0.0	-67.19	362.58	8.94	-58.25
C[NH+](C)CC1=CC=CC(CNC(=O)C2=CC3=C(SC(C(=O)[O-])=C3)S2)=C1	REAL300004508370	0	43	0.0	-76.54	383.14	9.66	-66.88
COC1=CC(C(=O)[O-])=C(Cl)C(C(=O)NCC2=CC=CC(C[NH+](C)C)=C2)=C1	REAL300004508371	0	47	0.0	-78.88	391.04	8.79	-70.09
CC1=C(C(=O)[O-])C=CC(F)=C1C(=O)NCC1=CC=CC(C[NH+](C)C)=C1	REAL300004508372	0	46	0.0	-70.35	377.25	9.38	-60.97
C[NH+](C)CC1=CC=CC(CNC(=O)C2=CC3=C(C(=O)[O-])C=CC=C3S2)=C1	REAL300004508373	0	46	0.0	-85.77	388.51	10.37	-75.40
C[NH+](C)CC1=CC=CC(CNC(=O)CCC2=CC=CN=C2C(=O)[O-])=C1	REAL300004508374	0	48	0.0	-84.07	386.90	8.57	-75.50
C[NH+](C)CC1=CC=CC(CNC(=O)C23CC(C(=O)[O-])(C2)CO3)=C1	REAL300004508375	0	45	0.0	-70.78	363.63	6.66	-64.12
C[NH+](C)CC1=CC=CC(CNC(=O)/C=C/C2=CC=C(C(=O)[O-])C=C2)=C1	REAL300004508376	0	47	0.0	-79.75	387.84	10.29	-69.46
C[NH+](C)CC1=CC=CC(CNC(=O)C2(C(=O)[O-])CC3(CCC3)C2)=C1	REAL300004508377	0	50	0.0	-66.96	384.50	9.79	-57.17
CN1N=CC(C(=O)[O-])=C1C(=O)NCC1=CC(C[NH+](C)C)=CC=C1	REAL300004508378	0	43	0.0	-82.33	359.30	6.51	-75.82
C[NH+](C)CC1=CC=CC(CNC(=O)C2=CC3=C(N2)C(C(=O)[O-])=CS3)=C1	REAL300004508379	0	44	0.0	-67.80	378.54	8.10	-59.70
C[NH+](C)CC1=CC=CC(CNC(=O)C2=CC3=C(C=C(C(=O)[O-])S3)N2)=C1	REAL300004508380	0	44	0.0	-76.23	378.68	8.24	-67.99
C[NH+](C)CC1=CC=CC(CNC(=O)C2=CC3=C(N2)C(C(=O)[O-])=CO3)=C1	REAL300004508381	0	44	0.0	-68.93	369.85	7.24	-61.69
CC1=C(C(=O)[O-])C=CC=C1C(=O)NCC1=CC=CC(C[NH+](C)C)=C1	REAL300004508382	0	46	0.0	-82.72	363.47	9.65	-73.07
C[NH+](C)CC1=CC=CC(CNC(=O)C=CC2=CC=C(C(=O)[O-])N=C2)=C1	REAL300004508383	0	46	0.0	-81.05	383.61	8.50	-72.55
C=C1CCC1(C(=O)[O-])C(=O)NCC1=CC=CC(C[NH+](C)C)=C1	REAL300004508384	0	44	0.0	-60.02	352.31	8.64	-51.38
C[NH+](C)CC1=CC=CC(CNC(=O)C2=CC(C(=O)[O-])=CS2)=C1	REAL300004508385	0	40	0.0	-80.84	346.59	8.09	-72.75
C[NH+](C)CC1=CC=CC(CNC(=O)[C@@H]2[C@H]3CC[C@H](O3)[C@@H]2C(=O)[O-])=C1	REAL300004508386	0	48	0.0	-86.30	373.57	7.46	-78.84
C[NH+](C)CC1=CC=CC(CNC(=O)C2=CC=CC3=C(C(=O)[O-])C=CC=C23)=C1	REAL300004508387	0	49	0.0	-81.63	389.32	11.18	-70.45
CC(C)[C@]1(C(=O)NCC2=CC=CC(C[NH+](C)C)=C2)C[C@H]1C(=O)[O-]	REAL300004508388	0	49	0.0	-84.95	381.64	10.03	-74.92
CC1=CC(C(=O)[O-])=CC=C1CC(=O)NCC1=CC=CC(C[NH+](C)C)=C1	REAL300004508389	0	49	0.0	-88.50	394.70	10.25	-78.25
C[NH+](C)CC1=CC=CC(CNC(=O)CC2=CC(C(=O)[O-])=CS2)=C1	REAL300004508390	0	43	0.0	-82.73	369.53	8.92	-73.81
C[NH+](C)CC1=CC=CC(CNC(=O)CC2=CC=C(C(=O)[O-])C(F)=C2)=C1	REAL300004508391	0	46	0.0	-89.34	382.54	9.80	-79.54
C[NH+](C)CC1=CC=CC(CNC(=O)[C@H]2[C@@H](C(=O)[O-])C2(C)C)=C1	REAL300004508392	0	46	0.0	-70.67	360.07	8.63	-62.04
C[NH+](C)CC1=CC=CC(CNC(=O)C2=C3CCCCC3=C(C(=O)[O-])S2)=C1	REAL300004508393	0	50	0.0	-70.36	402.33	10.62	-59.74
C[NH+](C)CC1=CC=CC(CNC(=O)C23CCC(C(=O)[O-])(CC2)CC3)=C1	REAL300004508394	0	53	0.0	-77.09	396.84	10.00	-67.09
C[NH+]1C2CCC1CC(NC(=O)C1=CC=CC(OCC(=O)[O-])=C1)C2	REAL300004508395	0	45	0.0	-84.77	332.03	8.93	-75.84
CC(SC1=CC=CC=C1C(=O)NC1CC2CCC(C1)[NH+]2C)C(=O)[O-]	REAL300004508396	0	48	0.0	-86.72	353.23	10.40	-76.32
CCOC1=CC(C(=O)NC2CC3CCC(C2)[NH+]3C)=CC=C1OCC(=O)[O-]	REAL300004508397	0	52	0.0	-81.45	383.00	9.61	-71.84
C[NH+]1C2CCC1CC(NC(=O)CCC1=CC=C(C(=O)[O-])C=C1)C2	REAL300004508398	0	47	0.0	-79.62	348.08	10.21	-69.41
C[NH+]1C2CCC1CC(NC(=O)C=CC1=CC=C(C(=O)[O-])C=C1)C2	REAL300004508399	0	45	0.0	-80.22	336.53	9.91	-70.31
C[NH+]1C2CCC1CC(NC(=O)CNS(=O)(=O)C1=CC=C(C(=O)[O-])C=C1)C2	REAL300004508400	0	49	0.0	-77.47	380.74	5.10	-72.37
C[NH+]1C2CCC1CC(NC(=O)C1=CC(C(=O)[O-])=CC([N+](=O)[O-])=C1)C2	REAL300004508401	0	43	0.0	-77.58	329.09	9.31	-68.27
C[NH+]1C2CCC1CC(NC(=O)C1=CC(C(=O)[O-])=CC([N+](=O)[O-])=C1)C2	REAL300004508402	0	43	0.0	-77.58	329.09	9.31	-68.27
CC1=C(C(=O)[O-])C=NN1C1=CC=C(C(=O)NC2CC3CCC(C2)[NH+]3C)C=C1	REAL300004508403	0	51	0.0	-81.78	375.93	10.21	-71.57
C[NH+]1C2CCC1CC(NC(=O)C1=CC(C(=O)[O-])=NN1C1=CC=CC=C1)C2	REAL300004508404	0	48	0.0	-76.92	360.17	9.73	-67.19
C[NH+]1C2CCC1CC(NC(=O)CCC1=CC=CC=C1C(=O)[O-])C2	REAL300004508405	0	47	0.0	-72.75	339.12	9.94	-62.81
CC1=CC(C(=O)NC2CC3CCC(C2)[NH+]3C)=CC(C)=C1OCC(=O)[O-]	REAL300004508406	0	51	0.0	-78.83	376.03	10.48	-68.35
C[NH+]1C2CCC1CC(NC(=O)CC1=CC=CC(C(=O)[O-])=C1)C2	REAL300004508407	0	44	0.0	-85.52	326.68	9.39	-76.13
C[NH+]1C2CCC1CC(NC(=O)C1=CC=C(C(=O)[O-])C=C1F)C2	REAL300004508408	0	41	0.0	-76.72	305.44	8.72	-68.00
C[NH+]1C2CCC1CC(NC(=O)CC1=CC=C(C(=O)[O-])C=C1)C2	REAL300004508409	0	44	0.0	-88.01	326.68	9.40	-78.61
CC1=NC(C(=O)NC2CC3CCC(C2)[NH+]3C)=CC=C1C(=O)[O-]	REAL300004508410	0	43	0.0	-67.71	315.69	7.51	-60.20
C[NH+]1C2CCC1CC(NC(=O)C1=CC(Br)=CC(C(=O)[O-])=C1)C2	REAL300004508411	0	41	0.0	-80.29	322.21	9.25	-71.04
C[NH+]1C2CCC1CC(NC(=O)C1=CC=CC(CC(=O)[O-])=C1)C2	REAL300004508412	0	44	0.0	-81.65	323.14	9.42	-72.23
C[NH+]1C2CCC1CC(NC(=O)C1=CC=CC=C1C1=CC=CC=C1C(=O)[O-])C2	REAL300004508413	0	51	0.0	-78.29	367.11	12.00	-66.29
CC1=COC(CC(=O)[O-])=C1C(=O)NC1CC2CCC(C1)[NH+]2C	REAL300004508414	0	44	0.0	-79.81	331.30	8.26	-71.55
C[NH+]1C2CCC1CC(NC(=O)CC1CCC(C(=O)[O-])CC1)C2	REAL300004508415	0	50	0.0	-73.38	339.66	9.46	-63.92
C[NH+]1C2CCC1CC(NC(=O)C13CCC(C(=O)[O-])(CC1)C3)C2	REAL300004508416	0	48	0.0	-86.00	335.96	9.11	-76.89
C[NH+]1C2CCC1CC(NC(=O)C13CCC(C(=O)[O-])(CC1)CC3)C2	REAL300004508417	0	51	0.0	-78.01	341.28	9.42	-68.59
C[NH+]1C2CCC1CC(NC(=O)C1=CC=NC3=C(C(=O)[O-])C=NN31)C2	REAL300004508418	0	43	0.0	-76.92	318.66	8.14	-68.78
C[NH+]1C2CCC1CC(NC(=O)C1=C(CC(=O)[O-])C3=CC=CC=C3N1)C2	REAL300004508419	0	48	0.0	-87.58	354.16	9.43	-78.15
C[NH+]1C2CCC1CC(NC(=O)CC1CCCC3=CC=C(C(=O)[O-])C=C31)C2	REAL300004508420	0	54	0.0	-73.37	380.92	11.62	-61.75
C[NH+]1C2CCC1CC(NC(=O)C1=CC=C(C=CC(=O)[O-])O1)C2	REAL300004508421	0	42	0.0	-66.86	321.56	8.31	-58.55
C[NH+]1C2CCC1CC(NC(=O)C1(C(=O)[O-])CC3(CCC3)C1)C2	REAL300004508422	0	48	0.0	-58.82	342.73	7.96	-50.86
C[NH+]1C2CCC1CC(NC(=O)C1=CC=C(OCC(=O)[O-])C=C1)C2	REAL300004508423	0	45	0.0	-76.14	331.93	8.94	-67.20
C[NH+]1C2CCC1CC(NC(=O)C1CC(C(=O)[O-])=NN1C1=CC=CC=C1)C2	REAL300004508424	0	50	0.0	-85.66	370.33	9.29	-76.37
C[NH+]1C2CCC1CC(NC(=O)C1=CC=C(CC(=O)[O-])C=C1)C2	REAL300004508425	0	44	0.0	-73.85	323.14	9.43	-64.42
C[NH+]1C2CCC1CC(NC(=O)C1=CC=C(C=CC(=O)[O-])C=C1)C2	REAL300004508426	0	45	0.0	-77.62	332.99	9.93	-67.69
C[NH+]1C2CCC1CC(NC(=O)C=CC1=CC(C(=O)[O-])=CO1)C2	REAL300004508427	0	42	0.0	-77.18	321.08	8.17	-69.01
C[NH+]1C2CCC1CC(NC(=O)C1=CC=CC=C1CCC(=O)[O-])C2	REAL300004508428	0	47	0.0	-85.09	336.31	10.21	-74.88
C[NH+]1C2CCC1CC(NC(=O)COCC1=C(C(=O)[O-])N=CO1)C2	REAL300004508429	0	44	0.0	-86.28	334.78	4.44	-81.84
C[NH+]1C2CCC1CC(NC(=O)C=CC1=CC=C(C(=O)[O-])O1)C2	REAL300004508430	0	42	0.0	-71.46	322.61	8.53	-62.93
CC1=CC=C(C(=O)NC2CC3CCC(C2)[NH+]3C)C=C1C(=O)[O-]	REAL300004508431	0	44	0.0	-87.46	316.68	9.17	-78.29
CC1=NC=C(C(=O)[O-])C=C1C(=O)NC1CC2CCC(C1)[NH+]2C	REAL300004508432	0	43	0.0	-62.19	312.32	7.53	-54.66
C[NH+]1C2CCC1CC(NC(=O)CCCN1C=CC(C(=O)[O-])=N1)C2	REAL300004508433	0	47	0.0	-96.12	351.70	8.26	-87.86
C[NH+]1C2CCC1CC(NC(=O)[C@H]1CC[C@@H](CCC(=O)[O-])O1)C2	REAL300004508434	0	48	0.0	-82.17	355.49	7.20	-74.97
C[NH+]1C2CCC1CC(NC(=O)CC[C@@H]1C[C@H](C(=O)[O-])CO1)C2	REAL300004508435	0	48	0.0	-73.99	354.43	6.07	-67.92
C[NH+]1C2CCC1CC(NC(=O)[C@@H]1C3C=CC(CC3)[C@@H]1C(=O)[O-])C2	REAL300004508436	0	49	0.0	-59.95	341.89	8.51	-51.44
C[NH+]1C2CCC1CC(NC(=O)CN1CCCC(C(=O)[O-])C1)C2	REAL300004508437	1	49	0.0	-73.63	341.19	6.77	-66.86
C[NH+]1C2CCC1CC(NC(=O)C1(C(=O)[O-])CC1C1=CC=CC=C1)C2	REAL300004508438	0	48	0.0	-53.16	337.65	10.26	-42.90
C[NH+]1C2CCC1CC(NC(=O)C1=C(CC(=O)[O-])C3=CC=CC=C3N1)C2	REAL300004508439	0	48	0.0	-87.58	354.16	9.43	-78.15
C[NH+]1C2CCC1CC(NC(=O)CN1C=C(C(=O)[O-])C3=CC=CC=C31)C2	REAL300004508440	0	48	0.0	-96.48	360.03	10.84	-85.64
CC1=CC=C(C(=O)[O-])C=C1C(=O)NC1CC2CCC(C1)[NH+]2C	REAL300004508441	0	44	0.0	-63.64	316.98	9.33	-54.31
CC1=C(C(=O)[O-])C=NC=C1C(=O)NC1CC2CCC(C1)[NH+]2C	REAL300004508442	0	43	0.0	-76.80	306.64	7.43	-69.37
CC1=CC(C(=O)[O-])=CC=C1C(=O)NC1CC2CCC(C1)[NH+]2C	REAL300004508443	0	44	0.0	-76.05	316.96	9.33	-66.72
C[NH+]1C2CCC1CC(NC(=O)C1=CC=C(C(=O)[O-])C=C1Cl)C2	REAL300004508444	0	41	0.0	-74.99	313.40	9.15	-65.84
C[NH+]1C2CCC1CC(NC(=O)C1CC3(CC(C(=O)[O-])C3)C1)C2	REAL300004508445	0	48	0.0	-78.61	343.15	9.57	-69.04
COC1=CC(C(=O)[O-])=NC(C(=O)NC2CC3CCC(C2)[NH+]3C)=C1	REAL300004508446	0	44	0.0	-60.85	329.86	6.32	-54.53
C[NH+]1C2CCC1CC(NC(=O)C1=CC=C(CCC(=O)[O-])C=C1)C2	REAL300004508447	0	47	0.0	-75.74	344.53	10.23	-65.51
C[NH+]1C2CCC1CC(NC(=O)C1CC3(C1)C(C(=O)[O-])C3(F)F)C2	REAL300004508448	0	45	0.0	-83.10	331.61	9.88	-73.22
CC1=C(C(=O)NC2CC3CCC(C2)[NH+]3C)C=C(C(=O)[O-])S1	REAL300004508449	0	41	0.0	-64.80	312.18	8.55	-56.25
C[NH+]1C2CCC1CC(NC(=O)C1=CC3=C(SC(C(=O)[O-])=C3)S1)C2	REAL300004508450	0	41	0.0	-78.59	331.82	9.30	-69.29
COC1=CC(C(=O)[O-])=C(Cl)C(C(=O)NC2CC3CCC(C2)[NH+]3C)=C1	REAL300004508451	0	45	0.0	-80.45	338.63	8.34	-72.11
CC1=C(C(=O)[O-])C=CC(F)=C1C(=O)NC1CC2CCC(C1)[NH+]2C	REAL300004508452	0	44	0.0	-68.14	325.95	9.03	-59.11
C[NH+]1C2CCC1CC(NC(=O)C1=CC3=C(C(=O)[O-])C=CC=C3S1)C2	REAL300004508453	0	44	0.0	-88.76	337.18	10.00	-78.76
C[NH+]1C2CCC1CC(NC(=O)CCC1=CC=CN=C1C(=O)[O-])C2	REAL300004508454	0	46	0.0	-76.27	334.88	8.17	-68.10
C[NH+]1C2CCC1CC(NC(=O)/C=C/C1=CC=C(C(=O)[O-])C=C1)C2	REAL300004508455	0	45	0.0	-80.21	336.53	9.91	-70.30
C[NH+]1C2CCC1CC(NC(=O)C1(C(=O)[O-])CC3(CCC3)C1)C2	REAL300004508456	0	48	0.0	-58.82	342.73	7.96	-50.86
C[NH+]1C2CCC1CC(NC(=O)C1=CC3=C(N1)C(C(=O)[O-])=CS3)C2	REAL300004508457	0	42	0.0	-65.84	327.18	7.74	-58.10
C[NH+]1C2CCC1CC(NC(=O)C1=CC3=C(C=C(C(=O)[O-])S3)N1)C2	REAL300004508458	0	42	0.0	-77.46	327.37	7.87	-69.59
C[NH+]1C2CCC1CC(NC(=O)C1=CC3=C(N1)C(C(=O)[O-])=CO3)C2	REAL300004508459	0	42	0.0	-67.56	318.54	6.87	-60.69
CC1=C(C(=O)[O-])C=CC=C1C(=O)NC1CC2CCC(C1)[NH+]2C	REAL300004508460	0	44	0.0	-84.74	310.83	9.19	-75.55
C[NH+]1C2CCC1CC(NC(=O)C=CC1=CC=C(C(=O)[O-])N=C1)C2	REAL300004508461	0	44	0.0	-81.01	332.31	8.13	-72.88
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CC1=C(C(=O)[O-])OC(C(=O)NC2CC[NH+](CC3CC3)CC2)=C1	REAL300004508892	0	44	0.0	-65.54	350.73	7.84	-57.70
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C[C@@H]1C[C@H](C(=O)NC2CC[NH+](CC3CC3)CC2)O[C@H]1C(=O)[O-]	REAL300004508901	0	48	0.0	-80.75	367.68	8.42	-72.33
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CC1=CC=C(C(=O)NC2CC[NH+](CC3CC3)CC2)C=C1C(=O)[O-]	REAL300004508908	0	47	0.0	-84.34	361.31	9.47	-74.87
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CC1=NC=C(C(=O)[O-])C=C1C(=O)NC1CC[NH+](CC2CC2)CC1	REAL300004508910	0	46	0.0	-64.24	356.78	7.79	-56.45
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COC1=CC(C(=O)[O-])=NC(C(=O)NC2CC[NH+](CC3CC3)CC2)=C1	REAL300004508930	0	47	0.0	-62.85	373.16	6.52	-56.33
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CN1N=CC(C(=O)[O-])=C1C(=O)NC1CC[NH+](CC2CC2)CC1	REAL300004508945	0	44	0.0	-74.41	353.01	6.37	-68.04
O=C([O-])C1=CSC2=C1NC(C(=O)NC1CC[NH+](CC3CC3)CC1)=C2	REAL300004508946	0	45	0.0	-67.90	372.27	7.95	-59.95
O=C([O-])C1=CC2=C(C=C(C(=O)NC3CC[NH+](CC4CC4)CC3)N2)S1	REAL300004508947	0	45	0.0	-77.98	372.46	8.10	-69.88
O=C([O-])C1=COC2=C1NC(C(=O)NC1CC[NH+](CC3CC3)CC1)=C2	REAL300004508948	0	45	0.0	-69.45	361.84	7.08	-62.37
CC1=C(C(=O)[O-])C=CC=C1C(=O)NC1CC[NH+](CC2CC2)CC1	REAL300004508949	0	47	0.0	-82.26	355.47	9.49	-72.77
O=C([O-])C1=CC=C(C=CC(=O)NC2CC[NH+](CC3CC3)CC2)C=N1	REAL300004508950	0	47	0.0	-81.15	375.61	8.33	-72.82
O=C([O-])C1=CSC(C(=O)NC2CC[NH+](CC3CC3)CC2)=C1	REAL300004508951	0	41	0.0	-80.32	338.53	7.94	-72.38
O=C([O-])[C@H]1[C@@H]2CC[C@@H](O2)[C@H]1C(=O)NC1CC[NH+](CC2CC2)CC1	REAL300004508952	0	49	0.0	-74.63	362.36	7.35	-67.28
O=C([O-])C1=CC=CC2=C(C(=O)NC3CC[NH+](CC4CC4)CC3)C=CC=C12	REAL300004508953	0	50	0.0	-82.88	381.31	11.00	-71.88
CC(C)[C@]1(C(=O)NC2CC[NH+](CC3CC3)CC2)C[C@H]1C(=O)[O-]	REAL300004508954	0	50	0.0	-76.82	374.95	9.05	-67.77
CC1=CC(C(=O)[O-])=CC=C1CC(=O)NC1CC[NH+](CC2CC2)CC1	REAL300004508955	0	50	0.0	-86.66	386.68	10.06	-76.60
O=C([O-])C1=CSC(CC(=O)NC2CC[NH+](CC3CC3)CC2)=C1	REAL300004508956	0	44	0.0	-82.05	361.54	8.73	-73.32
O=C([O-])C1=CC=C(CC(=O)NC2CC[NH+](CC3CC3)CC2)C=C1F	REAL300004508957	0	47	0.0	-87.90	374.53	9.62	-78.28
O=C([O-])C1=C2CCCCC2=C(C(=O)NC2CC[NH+](CC3CC3)CC2)S1	REAL300004508958	0	51	0.0	-70.76	394.32	10.46	-60.30
O=C([O-])C12CCC(C(=O)NC3CC[NH+](CC4CC4)CC3)(CC1)CC2	REAL300004508959	0	54	0.0	-77.87	388.88	9.82	-68.05
CS(=O)(=O)NCCC1CCCCN1C(=O)C[N@@H+]1CCCC(C(=O)[O-])C1	REAL300004509027	0	54	0.0	-54.49	399.82	4.83	-49.66
CS(=O)(=O)NCCC1CCCCN1C(=O)C[N@H+]1CCCC(C(=O)[O-])C1	REAL300004509027	1	54	0.0	-56.66	405.97	4.87	-51.79
O=C([O-])C1CCC[N@@H+](CC(=O)N2CCC(C3=CC=C(O)C=C3)CC2)C1	REAL300004509142	0	51	0.0	-50.10	382.98	8.11	-41.99
O=C([O-])C1CCC[N@H+](CC(=O)N2CCC(C3=CC=C(O)C=C3)CC2)C1	REAL300004509142	1	51	0.0	-47.13	375.49	7.66	-39.47
CC1=NC=C2CN(C(=O)C[N@@H+]3CCCC(C(=O)[O-])C3)CCC2=N1	REAL300004509250	0	45	0.0	-53.67	344.81	7.59	-46.08
CC1=NC=C2CN(C(=O)C[N@H+]3CCCC(C(=O)[O-])C3)CCC2=N1	REAL300004509250	1	45	0.0	-54.99	344.71	7.60	-47.39
O=C([O-])C1CCC[N@H+](CC(=O)NC2CCC3=NNC=C3C2)C1	REAL300004509330	0	44	0.0	-53.68	337.71	5.66	-48.02
O=C([O-])C1CCC[N@@H+](CC(=O)NC2CCC3=NNC=C3C2)C1	REAL300004509330	1	44	0.0	-53.04	336.51	5.62	-47.42
O=C([O-])C1CCC[N@H+](CC(=O)NC2=CC=C(C3=CN4C=CC=NC4=N3)C=C2)C1	REAL300004509435	0	49	0.0	-63.56	391.55	12.00	-51.56
O=C([O-])C1CCC[N@@H+](CC(=O)NC2=CC=C(C3=CN4C=CC=NC4=N3)C=C2)C1	REAL300004509435	1	49	0.0	-62.70	391.35	12.01	-50.69
O=C([O-])C1CCC[N@H+](CC(=O)NC2=CC=CC(C3=CN4C=CC=NC4=N3)=C2)C1	REAL300004509557	0	49	0.0	-69.90	385.15	12.03	-57.87
O=C([O-])C1CCC[N@@H+](CC(=O)NC2=CC=CC(C3=CN4C=CC=NC4=N3)=C2)C1	REAL300004509557	1	49	0.0	-63.13	390.62	12.01	-51.12
O=C([O-])COC1=CC=CC(C(=O)NC2CC[N@@H+]3CCCC3C2)=C1	REAL300004509603	0	45	0.0	-78.67	350.54	8.06	-70.61
O=C([O-])COC1=CC=CC(C(=O)NC2CC[N@H+]3CCCC3C2)=C1	REAL300004509603	1	45	0.0	-80.82	346.87	8.32	-72.50
CC(SC1=CC=CC=C1C(=O)NC1CC[N@@H+]2CCCC2C1)C(=O)[O-]	REAL300004509604	0	48	0.0	-81.94	369.20	9.81	-72.13
CC(SC1=CC=CC=C1C(=O)NC1CC[N@H+]2CCCC2C1)C(=O)[O-]	REAL300004509604	1	48	0.0	-78.00	370.62	9.92	-68.08
CCOC1=CC(C(=O)NC2CC[N@@H+]3CCCC3C2)=CC=C1OCC(=O)[O-]	REAL300004509605	0	52	0.0	-78.33	401.29	8.81	-69.52
CCOC1=CC(C(=O)NC2CC[N@H+]3CCCC3C2)=CC=C1OCC(=O)[O-]	REAL300004509605	1	52	0.0	-78.31	401.42	8.77	-69.54
O=C([O-])C1=CC=C(CCC(=O)NC2CC[N@@H+]3CCCC3C2)C=C1	REAL300004509606	0	47	0.0	-77.06	361.93	9.50	-67.56
O=C([O-])C1=CC=C(CCC(=O)NC2CC[N@H+]3CCCC3C2)C=C1	REAL300004509606	1	47	0.0	-77.18	361.86	9.56	-67.62
O=C([O-])C1=CC=C(C=CC(=O)NC2CC[N@@H+]3CCCC3C2)C=C1	REAL300004509607	0	45	0.0	-76.55	353.99	8.97	-67.58
O=C([O-])C1=CC=C(C=CC(=O)NC2CC[N@H+]3CCCC3C2)C=C1	REAL300004509607	1	45	0.0	-76.58	353.86	9.00	-67.58
O=C([O-])C1=CC=C(S(=O)(=O)NCC(=O)NC2CC[N@@H+]3CCCC3C2)C=C1	REAL300004509608	0	49	0.0	-76.26	394.59	4.41	-71.85
O=C([O-])C1=CC=C(S(=O)(=O)NCC(=O)NC2CC[N@H+]3CCCC3C2)C=C1	REAL300004509608	1	49	0.0	-74.20	394.51	4.46	-69.74
O=C([O-])C1=CC(C(=O)NC2CC[N@@H+]3CCCC3C2)=CC([N+](=O)[O-])=C1	REAL300004509609	0	43	0.0	-74.52	344.02	8.68	-65.84
O=C([O-])C1=CC(C(=O)NC2CC[N@H+]3CCCC3C2)=CC([N+](=O)[O-])=C1	REAL300004509609	1	43	0.0	-58.55	343.93	8.71	-49.84
O=C([O-])C1=CC(C(=O)NC2CC[N@@H+]3CCCC3C2)=CC([N+](=O)[O-])=C1	REAL300004509610	0	43	0.0	-74.52	344.02	8.68	-65.84
O=C([O-])C1=CC(C(=O)NC2CC[N@H+]3CCCC3C2)=CC([N+](=O)[O-])=C1	REAL300004509610	1	43	0.0	-58.55	343.93	8.71	-49.84
CC1=C(C(=O)[O-])C=NN1C1=CC=C(C(=O)NC2CC[N@@H+]3CCCC3C2)C=C1	REAL300004509611	0	51	0.0	-78.62	394.27	9.43	-69.19
CC1=C(C(=O)[O-])C=NN1C1=CC=C(C(=O)NC2CC[N@H+]3CCCC3C2)C=C1	REAL300004509611	1	51	0.0	-79.68	390.84	9.64	-70.04
O=C([O-])C1=NN(C2=CC=CC=C2)C(C(=O)NC2CC[N@@H+]3CCCC3C2)=C1	REAL300004509612	0	48	0.0	-72.08	373.94	9.04	-63.04
O=C([O-])C1=NN(C2=CC=CC=C2)C(C(=O)NC2CC[N@H+]3CCCC3C2)=C1	REAL300004509612	1	48	0.0	-74.88	377.31	8.88	-66.00
O=C([O-])C1=CC=CC=C1CCC(=O)NC1CC[N@@H+]2CCCC2C1	REAL300004509613	0	47	0.0	-69.90	356.83	9.02	-60.88
O=C([O-])C1=CC=CC=C1CCC(=O)NC1CC[N@H+]2CCCC2C1	REAL300004509613	1	47	0.0	-70.79	353.33	9.26	-61.53
CC1=CC(C(=O)NC2CC[N@@H+]3CCCC3C2)=CC(C)=C1OCC(=O)[O-]	REAL300004509614	0	51	0.0	-75.88	390.77	9.90	-65.98
CC1=CC(C(=O)NC2CC[N@H+]3CCCC3C2)=CC(C)=C1OCC(=O)[O-]	REAL300004509614	1	51	0.0	-75.17	394.36	9.69	-65.48
O=C([O-])C1=CC(CC(=O)NC2CC[N@@H+]3CCCC3C2)=CC=C1	REAL300004509615	0	44	0.0	-79.84	340.42	8.73	-71.11
O=C([O-])C1=CC(CC(=O)NC2CC[N@H+]3CCCC3C2)=CC=C1	REAL300004509615	1	44	0.0	-84.01	340.44	8.71	-75.30
O=C([O-])C1=CC=C(C(=O)NC2CC[N@@H+]3CCCC3C2)C(F)=C1	REAL300004509616	0	41	0.0	-73.93	320.36	8.10	-65.83
O=C([O-])C1=CC=C(C(=O)NC2CC[N@H+]3CCCC3C2)C(F)=C1	REAL300004509616	1	41	0.0	-73.44	323.78	7.92	-65.52
O=C([O-])C1=CC=C(CC(=O)NC2CC[N@@H+]3CCCC3C2)C=C1	REAL300004509617	0	44	0.0	-82.23	344.02	8.48	-73.75
O=C([O-])C1=CC=C(CC(=O)NC2CC[N@H+]3CCCC3C2)C=C1	REAL300004509617	1	44	0.0	-84.87	340.47	8.74	-76.13
CC1=NC(C(=O)NC2CC[N@@H+]3CCCC3C2)=CC=C1C(=O)[O-]	REAL300004509618	0	43	0.0	-63.85	332.89	6.64	-57.21
CC1=NC(C(=O)NC2CC[N@H+]3CCCC3C2)=CC=C1C(=O)[O-]	REAL300004509618	1	43	0.0	-62.71	329.46	6.81	-55.90
O=C([O-])C1=CC(Br)=CC(C(=O)NC2CC[N@@H+]3CCCC3C2)=C1	REAL300004509619	0	41	0.0	-76.05	337.15	8.62	-67.43
O=C([O-])C1=CC(Br)=CC(C(=O)NC2CC[N@H+]3CCCC3C2)=C1	REAL300004509619	1	41	0.0	-76.18	337.05	8.65	-67.53
O=C([O-])CC1=CC=CC(C(=O)NC2CC[N@@H+]3CCCC3C2)=C1	REAL300004509620	0	44	0.0	-74.94	341.65	8.55	-66.39
O=C([O-])CC1=CC=CC(C(=O)NC2CC[N@H+]3CCCC3C2)=C1	REAL300004509620	1	44	0.0	-76.05	337.98	8.81	-67.24
O=C([O-])C1=CC=CC=C1C1=CC=CC=C1C(=O)NC1CC[N@@H+]2CCCC2C1	REAL300004509621	0	51	0.0	-66.35	381.80	11.43	-54.92
O=C([O-])C1=CC=CC=C1C1=CC=CC=C1C(=O)NC1CC[N@H+]2CCCC2C1	REAL300004509621	1	51	0.0	-67.08	385.24	11.22	-55.86
CC1=COC(CC(=O)[O-])=C1C(=O)NC1CC[N@@H+]2CCCC2C1	REAL300004509622	0	44	0.0	-71.38	348.52	7.39	-63.99
CC1=COC(CC(=O)[O-])=C1C(=O)NC1CC[N@H+]2CCCC2C1	REAL300004509622	1	44	0.0	-70.91	345.09	7.61	-63.30
O=C(CC1CCC(C(=O)[O-])CC1)NC1CC[N@@H+]2CCCC2C1	REAL300004509623	0	50	0.0	-76.70	364.13	8.74	-67.96
O=C(CC1CCC(C(=O)[O-])CC1)NC1CC[N@H+]2CCCC2C1	REAL300004509623	1	50	0.0	-71.53	353.53	8.79	-62.74
O=C([O-])C12CCC(C(=O)NC3CC[N@@H+]4CCCC4C3)(CC1)C2	REAL300004509624	0	48	0.0	-82.28	349.82	8.42	-73.86
O=C([O-])C12CCC(C(=O)NC3CC[N@H+]4CCCC4C3)(CC1)C2	REAL300004509624	1	48	0.0	-79.96	353.34	8.19	-71.77
O=C([O-])C12CCC(C(=O)NC3CC[N@@H+]4CCCC4C3)(CC1)CC2	REAL300004509625	0	51	0.0	-74.94	362.92	8.70	-66.24
O=C([O-])C12CCC(C(=O)NC3CC[N@H+]4CCCC4C3)(CC1)CC2	REAL300004509625	1	51	0.0	-74.98	362.83	8.76	-66.22
O=C([O-])C1=C2N=CC=C(C(=O)NC3CC[N@@H+]4CCCC4C3)N2N=C1	REAL300004509626	0	43	0.0	-72.92	337.59	7.37	-65.55
O=C([O-])C1=C2N=CC=C(C(=O)NC3CC[N@H+]4CCCC4C3)N2N=C1	REAL300004509626	1	43	0.0	-72.94	337.60	7.37	-65.57
O=C([O-])CC1=C(C(=O)NC2CC[N@@H+]3CCCC3C2)NC2=CC=CC=C21	REAL300004509627	0	48	0.0	-79.33	367.98	8.74	-70.59
O=C([O-])CC1=C(C(=O)NC2CC[N@H+]3CCCC3C2)NC2=CC=CC=C21	REAL300004509627	1	48	0.0	-79.45	367.90	8.77	-70.68
O=C([O-])C1=CC=C2CCCC(CC(=O)NC3CC[N@@H+]4CCCC4C3)C2=C1	REAL300004509628	0	54	0.0	-68.35	394.72	10.94	-57.41
O=C([O-])C1=CC=C2CCCC(CC(=O)NC3CC[N@H+]4CCCC4C3)C2=C1	REAL300004509628	1	54	0.0	-70.62	398.24	10.72	-59.90
O=C([O-])C=CC1=CC=C(C(=O)NC2CC[N@@H+]3CCCC3C2)O1	REAL300004509629	0	42	0.0	-65.73	338.78	7.43	-58.30
O=C([O-])C=CC1=CC=C(C(=O)NC2CC[N@H+]3CCCC3C2)O1	REAL300004509629	1	42	0.0	-65.85	338.90	7.39	-58.46
O=C([O-])C1(C(=O)NC2CC[N@@H+]3CCCC3C2)CC2(CCC2)C1	REAL300004509630	0	48	0.0	-55.09	346.96	8.74	-46.35
O=C([O-])C1(C(=O)NC2CC[N@H+]3CCCC3C2)CC2(CCC2)C1	REAL300004509630	1	48	0.0	-48.51	346.92	8.77	-39.74
O=C([O-])COC1=CC=C(C(=O)NC2CC[N@@H+]3CCCC3C2)C=C1	REAL300004509631	0	45	0.0	-72.82	350.27	8.15	-64.67
O=C([O-])COC1=CC=C(C(=O)NC2CC[N@H+]3CCCC3C2)C=C1	REAL300004509631	1	45	0.0	-73.21	346.81	8.35	-64.86
O=C([O-])C1=NN(C2=CC=CC=C2)C(C(=O)NC2CC[N@@H+]3CCCC3C2)C1	REAL300004509632	0	50	0.0	-82.12	387.45	8.44	-73.68
O=C([O-])C1=NN(C2=CC=CC=C2)C(C(=O)NC2CC[N@H+]3CCCC3C2)C1	REAL300004509632	1	50	0.0	-81.96	387.39	8.41	-73.55
O=C([O-])CC1=CC=C(C(=O)NC2CC[N@@H+]3CCCC3C2)C=C1	REAL300004509633	0	44	0.0	-70.46	341.45	8.63	-61.83
O=C([O-])CC1=CC=C(C(=O)NC2CC[N@H+]3CCCC3C2)C=C1	REAL300004509633	1	44	0.0	-70.87	337.98	8.84	-62.03
O=C([O-])C=CC1=CC=C(C(=O)NC2CC[N@@H+]3CCCC3C2)C=C1	REAL300004509634	0	45	0.0	-74.57	351.34	9.16	-65.41
O=C([O-])C=CC1=CC=C(C(=O)NC2CC[N@H+]3CCCC3C2)C=C1	REAL300004509634	1	45	0.0	-74.83	347.88	9.34	-65.49
O=C(C=CC1=CC(C(=O)[O-])=CO1)NC1CC[N@@H+]2CCCC2C1	REAL300004509635	0	42	0.0	-73.00	338.34	7.31	-65.69
O=C(C=CC1=CC(C(=O)[O-])=CO1)NC1CC[N@H+]2CCCC2C1	REAL300004509635	1	42	0.0	-72.94	338.41	7.30	-65.64
O=C([O-])CCC1=CC=CC=C1C(=O)NC1CC[N@@H+]2CCCC2C1	REAL300004509636	0	47	0.0	-79.47	350.84	9.58	-69.89
O=C([O-])CCC1=CC=CC=C1C(=O)NC1CC[N@H+]2CCCC2C1	REAL300004509636	1	47	0.0	-75.63	354.36	9.35	-66.28
O=C([O-])C1=C(COCC(=O)NC2CC[N@@H+]3CCCC3C2)OC=N1	REAL300004509637	0	44	0.0	-79.91	348.66	3.76	-76.15
O=C([O-])C1=C(COCC(=O)NC2CC[N@H+]3CCCC3C2)OC=N1	REAL300004509637	1	44	0.0	-80.16	352.07	3.58	-76.58
O=C(C=CC1=CC=C(C(=O)[O-])O1)NC1CC[N@@H+]2CCCC2C1	REAL300004509638	0	42	0.0	-68.25	336.34	7.87	-60.38
O=C(C=CC1=CC=C(C(=O)[O-])O1)NC1CC[N@H+]2CCCC2C1	REAL300004509638	1	42	0.0	-68.29	336.44	7.89	-60.40
CC1=CC=C(C(=O)NC2CC[N@@H+]3CCCC3C2)C=C1C(=O)[O-]	REAL300004509639	0	44	0.0	-81.34	335.20	8.39	-72.95
CC1=CC=C(C(=O)NC2CC[N@H+]3CCCC3C2)C=C1C(=O)[O-]	REAL300004509639	1	44	0.0	-83.08	339.31	8.48	-74.60
CC1=NC=C(C(=O)[O-])C=C1C(=O)NC1CC[N@@H+]2CCCC2C1	REAL300004509640	0	43	0.0	-61.20	330.69	6.70	-54.50
CC1=NC=C(C(=O)[O-])C=C1C(=O)NC1CC[N@H+]2CCCC2C1	REAL300004509640	1	43	0.0	-58.54	327.22	6.92	-51.62
O=C([O-])C1=NN(CCCC(=O)NC2CC[N@@H+]3CCCC3C2)C=C1	REAL300004509641	0	47	0.0	-93.48	365.55	7.56	-85.92
O=C([O-])C1=NN(CCCC(=O)NC2CC[N@H+]3CCCC3C2)C=C1	REAL300004509641	1	47	0.0	-91.51	365.47	7.61	-83.90
O=C([O-])CC[C@@H]1CC[C@H](C(=O)NC2CC[N@@H+]3CCCC3C2)O1	REAL300004509642	0	48	0.0	-81.43	359.48	7.95	-73.48
O=C([O-])CC[C@@H]1CC[C@H](C(=O)NC2CC[N@H+]3CCCC3C2)O1	REAL300004509642	1	48	0.0	-78.97	363.10	7.79	-71.18
O=C(CC[C@@H]1C[C@H](C(=O)[O-])CO1)NC1CC[N@@H+]2CCCC2C1	REAL300004509643	0	48	0.0	-73.98	358.64	6.83	-67.15
O=C(CC[C@@H]1C[C@H](C(=O)[O-])CO1)NC1CC[N@H+]2CCCC2C1	REAL300004509643	1	48	0.0	-71.25	357.71	6.83	-64.42
O=C([O-])[C@H]1C2C=CC(CC2)[C@H]1C(=O)NC1CC[N@@H+]2CCCC2C1	REAL300004509644	0	49	0.0	-65.31	347.08	9.16	-56.15
O=C([O-])[C@H]1C2C=CC(CC2)[C@H]1C(=O)NC1CC[N@H+]2CCCC2C1	REAL300004509644	1	49	0.0	-58.87	335.66	9.19	-49.68
O=C(CN1CCCC(C(=O)[O-])C1)NC1CC[N@@H+]2CCCC2C1	REAL300004509645	1	49	0.0	-77.11	350.75	5.71	-71.40
O=C(CN1CCCC(C(=O)[O-])C1)NC1CC[N@H+]2CCCC2C1	REAL300004509645	1	49	0.0	-74.22	354.15	5.54	-68.68
O=C([O-])C1(C(=O)NC2CC[N@@H+]3CCCC3C2)CC1C1=CC=CC=C1	REAL300004509646	0	48	0.0	-52.48	364.61	9.96	-42.52
O=C([O-])C1(C(=O)NC2CC[N@H+]3CCCC3C2)CC1C1=CC=CC=C1	REAL300004509646	1	48	0.0	-53.99	359.41	9.85	-44.14
O=C([O-])CC1=C(C(=O)NC2CC[N@@H+]3CCCC3C2)NC2=CC=CC=C21	REAL300004509647	0	48	0.0	-79.33	367.98	8.74	-70.59
O=C([O-])CC1=C(C(=O)NC2CC[N@H+]3CCCC3C2)NC2=CC=CC=C21	REAL300004509647	1	48	0.0	-79.45	367.90	8.77	-70.68
O=C([O-])C1=CN(CC(=O)NC2CC[N@@H+]3CCCC3C2)C2=CC=CC=C12	REAL300004509648	0	48	0.0	-94.94	373.77	10.21	-84.73
O=C([O-])C1=CN(CC(=O)NC2CC[N@H+]3CCCC3C2)C2=CC=CC=C12	REAL300004509648	1	48	0.0	-91.62	377.34	9.98	-81.64
CC1=CC=C(C(=O)[O-])C=C1C(=O)NC1CC[N@@H+]2CCCC2C1	REAL300004509649	0	44	0.0	-63.03	335.44	8.48	-54.55
CC1=CC=C(C(=O)[O-])C=C1C(=O)NC1CC[N@H+]2CCCC2C1	REAL300004509649	1	44	0.0	-59.80	331.81	8.71	-51.09
CC1=C(C(=O)[O-])C=NC=C1C(=O)NC1CC[N@@H+]2CCCC2C1	REAL300004509650	0	43	0.0	-73.05	321.48	6.81	-66.24
CC1=C(C(=O)[O-])C=NC=C1C(=O)NC1CC[N@H+]2CCCC2C1	REAL300004509650	1	43	0.0	-72.26	324.99	6.58	-65.68
CC1=CC(C(=O)[O-])=CC=C1C(=O)NC1CC[N@@H+]2CCCC2C1	REAL300004509651	0	44	0.0	-73.39	331.86	8.70	-64.69
CC1=CC(C(=O)[O-])=CC=C1C(=O)NC1CC[N@H+]2CCCC2C1	REAL300004509651	1	44	0.0	-73.57	331.78	8.74	-64.83
O=C([O-])C1=CC=C(C(=O)NC2CC[N@@H+]3CCCC3C2)C(Cl)=C1	REAL300004509652	0	41	0.0	-72.29	328.32	8.54	-63.75
O=C([O-])C1=CC=C(C(=O)NC2CC[N@H+]3CCCC3C2)C(Cl)=C1	REAL300004509652	1	41	0.0	-72.00	331.74	8.36	-63.64
O=C([O-])C1CC2(C1)CC(C(=O)NC1CC[N@@H+]3CCCC3C1)C2	REAL300004509653	0	48	0.0	-75.68	356.81	8.89	-66.79
O=C([O-])C1CC2(C1)CC(C(=O)NC1CC[N@H+]3CCCC3C1)C2	REAL300004509653	1	48	0.0	-74.23	360.41	8.67	-65.56
COC1=CC(C(=O)[O-])=NC(C(=O)NC2CC[N@@H+]3CCCC3C2)=C1	REAL300004509654	0	44	0.0	-59.89	347.26	5.42	-54.47
COC1=CC(C(=O)[O-])=NC(C(=O)NC2CC[N@H+]3CCCC3C2)=C1	REAL300004509654	1	44	0.0	-59.67	347.11	5.44	-54.23
O=C([O-])CCC1=CC=C(C(=O)NC2CC[N@@H+]3CCCC3C2)C=C1	REAL300004509655	0	47	0.0	-72.13	362.84	9.43	-62.70
O=C([O-])CCC1=CC=C(C(=O)NC2CC[N@H+]3CCCC3C2)C=C1	REAL300004509655	1	47	0.0	-72.74	359.38	9.64	-63.10
O=C([O-])C1C(F)(F)C12CC(C(=O)NC1CC[N@@H+]3CCCC3C1)C2	REAL300004509656	0	45	0.0	-74.60	351.74	8.26	-66.34
O=C([O-])C1C(F)(F)C12CC(C(=O)NC1CC[N@H+]3CCCC3C1)C2	REAL300004509656	1	45	0.0	-81.87	349.49	8.54	-73.33
CC1=C(C(=O)NC2CC[N@@H+]3CCCC3C2)C=C(C(=O)[O-])S1	REAL300004509657	0	41	0.0	-60.86	326.27	7.91	-52.95
CC1=C(C(=O)NC2CC[N@H+]3CCCC3C2)C=C(C(=O)[O-])S1	REAL300004509657	1	41	0.0	-61.11	326.18	7.92	-53.19
O=C([O-])C1=CC2=C(S1)SC(C(=O)NC1CC[N@@H+]3CCCC3C1)=C2	REAL300004509658	0	41	0.0	-74.47	345.54	8.65	-65.82
O=C([O-])C1=CC2=C(S1)SC(C(=O)NC1CC[N@H+]3CCCC3C1)=C2	REAL300004509658	1	41	0.0	-74.52	345.57	8.65	-65.87
COC1=CC(C(=O)[O-])=C(Cl)C(C(=O)NC2CC[N@@H+]3CCCC3C2)=C1	REAL300004509659	0	45	0.0	-75.15	356.93	7.54	-67.61
COC1=CC(C(=O)[O-])=C(Cl)C(C(=O)NC2CC[N@H+]3CCCC3C2)=C1	REAL300004509659	1	45	0.0	-75.06	357.08	7.49	-67.57
CC1=C(C(=O)[O-])C=CC(F)=C1C(=O)NC1CC[N@@H+]2CCCC2C1	REAL300004509660	0	44	0.0	-63.87	343.82	8.43	-55.44
CC1=C(C(=O)[O-])C=CC(F)=C1C(=O)NC1CC[N@H+]2CCCC2C1	REAL300004509660	1	44	0.0	-66.93	347.32	8.25	-58.68
O=C([O-])C1=C2C=C(C(=O)NC3CC[N@@H+]4CCCC4C3)SC2=CC=C1	REAL300004509661	0	44	0.0	-82.01	350.89	9.34	-72.67
O=C([O-])C1=C2C=C(C(=O)NC3CC[N@H+]4CCCC4C3)SC2=CC=C1	REAL300004509661	1	44	0.0	-82.07	350.91	9.34	-72.73
O=C([O-])C1=NC=CC=C1CCC(=O)NC1CC[N@@H+]2CCCC2C1	REAL300004509662	0	46	0.0	-73.37	352.30	7.25	-66.12
O=C([O-])C1=NC=CC=C1CCC(=O)NC1CC[N@H+]2CCCC2C1	REAL300004509662	1	46	0.0	-74.27	348.80	7.49	-66.78
O=C([O-])C1=CC=C(/C=C/C(=O)NC2CC[N@@H+]3CCCC3C2)C=C1	REAL300004509663	0	45	0.0	-77.37	350.35	9.21	-68.16
O=C([O-])C1=CC=C(/C=C/C(=O)NC2CC[N@H+]3CCCC3C2)C=C1	REAL300004509663	1	45	0.0	-76.72	353.78	9.04	-67.68
O=C([O-])C1(C(=O)NC2CC[N@@H+]3CCCC3C2)CC2(CCC2)C1	REAL300004509664	0	48	0.0	-55.09	346.96	8.74	-46.35
O=C([O-])C1(C(=O)NC2CC[N@H+]3CCCC3C2)CC2(CCC2)C1	REAL300004509664	1	48	0.0	-48.51	346.92	8.77	-39.74
O=C([O-])C1=CSC2=C1NC(C(=O)NC1CC[N@@H+]3CCCC3C1)=C2	REAL300004509665	0	42	0.0	-64.67	344.39	6.87	-57.80
O=C([O-])C1=CSC2=C1NC(C(=O)NC1CC[N@H+]3CCCC3C1)=C2	REAL300004509665	1	42	0.0	-62.37	340.93	7.07	-55.30
O=C([O-])C1=CC2=C(C=C(C(=O)NC3CC[N@@H+]4CCCC4C3)N2)S1	REAL300004509666	0	42	0.0	-74.67	341.19	7.19	-67.48
O=C([O-])C1=CC2=C(C=C(C(=O)NC3CC[N@H+]4CCCC4C3)N2)S1	REAL300004509666	1	42	0.0	-74.60	341.15	7.19	-67.41
O=C([O-])C1=COC2=C1NC(C(=O)NC1CC[N@@H+]3CCCC3C1)=C2	REAL300004509667	0	42	0.0	-64.26	332.25	6.22	-58.04
O=C([O-])C1=COC2=C1NC(C(=O)NC1CC[N@H+]3CCCC3C1)=C2	REAL300004509667	1	42	0.0	-64.29	332.26	6.22	-58.07
CC1=C(C(=O)[O-])C=CC=C1C(=O)NC1CC[N@@H+]2CCCC2C1	REAL300004509668	0	44	0.0	-79.21	329.35	8.40	-70.81
CC1=C(C(=O)[O-])C=CC=C1C(=O)NC1CC[N@H+]2CCCC2C1	REAL300004509668	1	44	0.0	-79.10	329.50	8.36	-70.74
O=C([O-])C1=CC=C(C=CC(=O)NC2CC[N@@H+]3CCCC3C2)C=N1	REAL300004509669	0	44	0.0	-78.45	346.03	7.47	-70.98
O=C([O-])C1=CC=C(C=CC(=O)NC2CC[N@H+]3CCCC3C2)C=N1	REAL300004509669	1	44	0.0	-78.42	346.12	7.49	-70.93
O=C([O-])[C@H]1[C@@H]2CC[C@@H](O2)[C@H]1C(=O)NC1CC[N@@H+]2CCCC2C1	REAL300004509670	0	46	0.0	-71.33	336.31	6.39	-64.94
O=C([O-])[C@H]1[C@@H]2CC[C@@H](O2)[C@H]1C(=O)NC1CC[N@H+]2CCCC2C1	REAL300004509670	1	46	0.0	-58.17	334.29	6.59	-51.58
O=C([O-])C1=CC=CC2=C(C(=O)NC3CC[N@@H+]4CCCC4C3)C=CC=C12	REAL300004509671	0	47	0.0	-80.88	351.84	10.10	-70.78
O=C([O-])C1=CC=CC2=C(C(=O)NC3CC[N@H+]4CCCC4C3)C=CC=C12	REAL300004509671	1	47	0.0	-79.79	355.37	9.89	-69.90
CC1=CC(C(=O)[O-])=CC=C1CC(=O)NC1CC[N@@H+]2CCCC2C1	REAL300004509672	0	47	0.0	-83.82	360.64	8.99	-74.83
CC1=CC(C(=O)[O-])=CC=C1CC(=O)NC1CC[N@H+]2CCCC2C1	REAL300004509672	1	47	0.0	-83.93	360.72	8.99	-74.94
O=C([O-])C1=CSC(CC(=O)NC2CC[N@@H+]3CCCC3C2)=C1	REAL300004509673	0	41	0.0	-80.11	335.48	7.66	-72.45
O=C([O-])C1=CSC(CC(=O)NC2CC[N@H+]3CCCC3C2)=C1	REAL300004509673	1	41	0.0	-78.56	335.59	7.63	-70.93
O=C([O-])C1=CC=C(CC(=O)NC2CC[N@@H+]3CCCC3C2)C=C1F	REAL300004509674	0	44	0.0	-87.70	344.96	8.76	-78.94
O=C([O-])C1=CC=C(CC(=O)NC2CC[N@H+]3CCCC3C2)C=C1F	REAL300004509674	1	44	0.0	-84.90	348.56	8.51	-76.39
O=C([O-])C1=C2CCCCC2=C(C(=O)NC2CC[N@@H+]3CCCC3C2)S1	REAL300004509675	0	48	0.0	-65.82	364.74	9.59	-56.23
O=C([O-])C1=C2CCCCC2=C(C(=O)NC2CC[N@H+]3CCCC3C2)S1	REAL300004509675	1	48	0.0	-67.41	368.27	9.38	-58.03
O=C([O-])C12CCC(C(=O)NC3CC[N@@H+]4CCCC4C3)(CC1)CC2	REAL300004509676	0	51	0.0	-74.94	362.92	8.70	-66.24
O=C([O-])C12CCC(C(=O)NC3CC[N@H+]4CCCC4C3)(CC1)CC2	REAL300004509676	1	51	0.0	-74.98	362.83	8.76	-66.22
CC1=CSC(CCNC(=O)C[N@@H+]2CCCC(C(=O)[O-])C2)=N1	REAL300004509719	0	42	0.0	-51.24	338.59	5.89	-45.35
CC1=CSC(CCNC(=O)C[N@H+]2CCCC(C(=O)[O-])C2)=N1	REAL300004509719	1	42	0.0	-48.54	336.67	5.44	-43.10
O=C([O-])C1CCC[N@H+](CC(=O)NCCCNC2=CC=CC=N2)C1	REAL300004509815	0	47	0.0	-52.56	368.11	6.22	-46.34
O=C([O-])C1CCC[N@@H+](CC(=O)NCCCNC2=CC=CC=N2)C1	REAL300004509815	1	47	0.0	-51.90	367.47	6.20	-45.70
C[N@@H+]1CCC(CNC(=O)C2CCCN2S(=O)(=O)C2=CC=C(C(=O)[O-])O2)C1	REAL300004509857	0	49	0.0	-79.78	403.38	5.21	-74.57
C[N@H+]1CCC(CNC(=O)C2CCCN2S(=O)(=O)C2=CC=C(C(=O)[O-])O2)C1	REAL300004509857	1	49	0.0	-77.87	399.23	5.17	-72.70
C[N@@H+]1CCC(CNC(=O)C2=CC=CC=C2SCC2=C(C(=O)[O-])C=CO2)C1	REAL300004509858	0	48	0.0	-85.87	395.12	9.56	-76.31
C[N@H+]1CCC(CNC(=O)C2=CC=CC=C2SCC2=C(C(=O)[O-])C=CO2)C1	REAL300004509858	1	48	0.0	-87.36	395.34	9.58	-77.78
CC(SC1=CC=CC=C1C(=O)NCC1CC[N@H+](C)C1)C(=O)[O-]	REAL300004509859	0	44	0.0	-84.34	351.62	8.32	-76.02
CC(SC1=CC=CC=C1C(=O)NCC1CC[N@@H+](C)C1)C(=O)[O-]	REAL300004509859	1	44	0.0	-82.55	351.40	8.29	-74.26
CCOC1=CC(C(=O)NCC2CC[N@H+](C)C2)=CC=C1OCC(=O)[O-]	REAL300004509860	0	48	0.0	-80.87	380.79	7.52	-73.35
CCOC1=CC(C(=O)NCC2CC[N@@H+](C)C2)=CC=C1OCC(=O)[O-]	REAL300004509860	1	48	0.0	-81.29	381.04	7.54	-73.75
C[N@@H+]1CCC(CNC(=O)CNS(=O)(=O)C2=CC=C(C(=O)[O-])C=C2)C1	REAL300004509861	0	45	0.0	-77.25	377.57	2.93	-74.32
C[N@H+]1CCC(CNC(=O)CNS(=O)(=O)C2=CC=C(C(=O)[O-])C=C2)C1	REAL300004509861	1	45	0.0	-78.14	377.46	2.95	-75.19
C[N@@H+]1CCC(CNC(=O)C2=CC(C(=O)[O-])=CC([N+](=O)[O-])=C2)C1	REAL300004509862	0	39	0.0	-76.05	327.00	7.20	-68.85
C[N@H+]1CCC(CNC(=O)C2=CC(C(=O)[O-])=CC([N+](=O)[O-])=C2)C1	REAL300004509862	1	39	0.0	-62.89	326.88	7.24	-55.65
CC1=NN(C2=CC=C(C(=O)NCC3CC[N@@H+](C)C3)C=C2)C(C)=C1CCC(=O)[O-]	REAL300004509863	0	56	0.0	-79.65	440.22	10.28	-69.37
CC1=NN(C2=CC=C(C(=O)NCC3CC[N@H+](C)C3)C=C2)C(C)=C1CCC(=O)[O-]	REAL300004509863	1	56	0.0	-81.76	439.10	10.19	-71.57
C[N@@H+]1CCC(CNC(=O)C2=CC(C(=O)[O-])=CC([N+](=O)[O-])=C2)C1	REAL300004509864	0	39	0.0	-76.05	327.00	7.20	-68.85
C[N@H+]1CCC(CNC(=O)C2=CC(C(=O)[O-])=CC([N+](=O)[O-])=C2)C1	REAL300004509864	1	39	0.0	-62.89	326.88	7.24	-55.65
CC1=C(C(=O)[O-])C=NN1C1=CC=C(C(=O)NCC2CC[N@@H+](C)C2)C=C1	REAL300004509865	0	47	0.0	-81.50	373.97	8.14	-73.36
CC1=C(C(=O)[O-])C=NN1C1=CC=C(C(=O)NCC2CC[N@H+](C)C2)C=C1	REAL300004509865	1	47	0.0	-80.74	374.18	8.09	-72.65
C[N@@H+]1CCC(CNC(=O)C2=CC=C(N3N=CC(C(=O)[O-])=C3C(F)(F)F)C=C2)C1	REAL300004509866	0	47	0.0	-74.72	385.59	8.29	-66.43
C[N@H+]1CCC(CNC(=O)C2=CC=C(N3N=CC(C(=O)[O-])=C3C(F)(F)F)C=C2)C1	REAL300004509866	1	47	0.0	-78.57	385.81	8.24	-70.33
C[N@@H+]1CCC(CNC(=O)C2CCN(S(=O)(=O)C3=CC=C(C(=O)[O-])O3)CC2)C1	REAL300004509867	0	52	0.0	-84.53	421.46	4.85	-79.68
C[N@H+]1CCC(CNC(=O)C2CCN(S(=O)(=O)C3=CC=C(C(=O)[O-])O3)CC2)C1	REAL300004509867	1	52	0.0	-83.91	421.22	4.83	-79.08
C[N@@H+]1CCC(CNC(=O)C2=CC(C(=O)[O-])=NN2C2=CC=CC=C2)C1	REAL300004509868	0	44	0.0	-77.62	356.37	7.64	-69.98
C[N@H+]1CCC(CNC(=O)C2=CC(C(=O)[O-])=NN2C2=CC=CC=C2)C1	REAL300004509868	1	44	0.0	-77.60	356.68	7.59	-70.01
CC1=CC(C(=O)NCC2CC[N@@H+](C)C2)=CC(C)=C1OCC(=O)[O-]	REAL300004509869	0	47	0.0	-78.20	374.23	8.41	-69.79
CC1=CC(C(=O)NCC2CC[N@H+](C)C2)=CC(C)=C1OCC(=O)[O-]	REAL300004509869	1	47	0.0	-77.76	373.89	8.40	-69.36
C[N@@H+]1CCC(CNC(=O)C2=CC(Br)=CC(C(=O)[O-])=C2)C1	REAL300004509870	0	37	0.0	-77.93	320.12	7.14	-70.79
C[N@H+]1CCC(CNC(=O)C2=CC(Br)=CC(C(=O)[O-])=C2)C1	REAL300004509870	1	37	0.0	-78.66	320.05	7.17	-71.49
C[N@@H+]1CCC(CNC(=O)C2=CC=CC=C2C2=CC=CC=C2C(=O)[O-])C1	REAL300004509871	0	47	0.0	-74.56	364.92	9.97	-64.59
C[N@H+]1CCC(CNC(=O)C2=CC=CC=C2C2=CC=CC=C2C(=O)[O-])C1	REAL300004509871	1	47	0.0	-72.55	364.76	9.95	-62.60
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CC[NH+](CC)C1CCN(C(=O)CCC2=CC=CC=C2C(=O)[O-])CC1	REAL300004510433	0	52	0.0	-67.73	374.64	10.61	-57.12
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CC[NH+](CC)C1CCN(C(=O)C2CCCC(C(=O)[O-])C2)CC1	REAL300004510436	0	52	0.0	-82.29	360.51	9.37	-72.92
CC[NH+](CC)C1CCN(C(=O)C2=CC=C(C(=O)[O-])N=C2)CC1	REAL300004510437	0	45	0.0	-73.00	329.57	7.06	-65.94
CC[NH+](CC)C1CCN(C(=O)C2=CC=C(C(=O)[O-])C=N2)CC1	REAL300004510438	0	45	0.0	-63.50	332.14	8.09	-55.41
CC[NH+](CC)C1CCN(C(=O)C2=CC=C(C(=O)[O-])C=C2F)CC1	REAL300004510439	0	46	0.0	-72.38	341.89	9.11	-63.27
CC[NH+](CC)C1CCN(C(=O)C2=CN=C(C(=O)[O-])C=N2)CC1	REAL300004510440	0	44	0.0	-66.24	327.62	6.24	-60.00
CC[NH+](CC)C1CCN(C(=O)[C@H]2CC[C@H](C(=O)[O-])CC2)CC1	REAL300004510441	0	52	0.0	-73.59	363.47	9.51	-64.08
CC[NH+](CC)C1CCN(C(=O)C2CCC(C(=O)[O-])CC2)CC1	REAL300004510442	0	52	0.0	-73.52	360.68	9.37	-64.15
CC[NH+](CC)C1CCN(C(=O)CC2=CC=C(C(=O)[O-])C=C2)CC1	REAL300004510443	0	49	0.0	-86.54	360.79	10.02	-76.52
CC[NH+](CC)C1CCN(C(=O)CN2C=C(C(=O)[O-])N=N2)CC1	REAL300004510444	0	45	0.0	-88.26	337.92	5.96	-82.30
CC[NH+](CC)C1CCN(C(=O)C2=CC=C(C(=O)[O-])C(C)=N2)CC1	REAL300004510445	0	48	0.0	-65.21	352.65	8.69	-56.52
CC[NH+](CC)C1CCN(C(=O)C2=CC(Br)=CC(C(=O)[O-])=C2)CC1	REAL300004510446	0	46	0.0	-75.01	357.46	9.60	-65.41
CC[NH+](CC)C1CCN(C(=O)C2=CC=C(C(=O)[O-])C=C2)CC1	REAL300004510447	0	46	0.0	-72.56	336.95	9.04	-63.52
CC[NH+](CC)C1CCN(C(=O)C2=CC=CC(CC(=O)[O-])=C2)CC1	REAL300004510448	0	49	0.0	-79.28	358.10	9.75	-69.53
CC[NH+](CC)C1CCN(C(=O)C2=CC=CC=C2C2=CC=CC=C2C(=O)[O-])CC1	REAL300004510449	0	56	0.0	-82.50	401.19	13.02	-69.48
CC[NH+](CC)C1CCN(C(=O)C2=C(CC(=O)[O-])OC=C2)CC1	REAL300004510450	0	46	0.0	-68.76	338.37	8.07	-60.69
CC[NH+](CC)C1CCN(C(=O)C2=C(CC(=O)[O-])OC=C2C)CC1	REAL300004510451	0	49	0.0	-62.09	362.76	8.72	-53.37
CC[NH+](CC)C1CCN(C(=O)C2=CC(C(=O)[O-])=CC=N2)CC1	REAL300004510452	0	45	0.0	-73.04	331.87	8.07	-64.97
CC[NH+](CC)C1CCN(C(=O)CC2CCC(C(=O)[O-])CC2)CC1	REAL300004510453	0	55	0.0	-65.27	373.90	10.06	-55.21
CC[NH+](CC)C1CCN(C(=O)C23CCC(C(=O)[O-])(CC2)C3)CC1	REAL300004510454	0	53	0.0	-84.18	363.13	9.45	-74.73
CC[NH+](CC)C1CCN(C(=O)C23CCC(C(=O)[O-])(CC2)CC3)CC1	REAL300004510455	0	56	0.0	-76.00	372.38	9.70	-66.30
CC[NH+](CC)C1CCN(C(=O)C2=CC=NC3=C(C(=O)[O-])C=NN32)CC1	REAL300004510456	0	48	0.0	-85.19	365.16	8.04	-77.15
CC[NH+](CC)C1CCN(C(=O)C2=C(CC(=O)[O-])C3=CC=CC=C3N2)CC1	REAL300004510457	0	53	0.0	-73.63	390.45	9.61	-64.02
CC[NH+](CC)C1CCN(C(=O)CC2CCCC3=CC=C(C(=O)[O-])C=C32)CC1	REAL300004510458	0	59	0.0	-67.35	415.81	12.33	-55.02
CC[NH+](CC)C1CCN(C(=O)C2=C(C)OC(C(=O)[O-])=C2)CC1	REAL300004510459	0	46	0.0	-65.83	337.83	8.21	-57.62
CC[NH+](CC)C1CCN(C(=O)C2=CC(C)=C(C(=O)[O-])O2)CC1	REAL300004510460	0	46	0.0	-60.66	338.31	8.21	-52.45
CC[NH+](CC)C1CCN(C(=O)CN2C=C(C(=O)[O-])C=N2)CC1	REAL300004510461	0	46	0.0	-84.03	343.81	7.48	-76.55
CC[NH+](CC)C1CCN(C(=O)C2=CC=C(C=CC(=O)[O-])O2)CC1	REAL300004510462	0	47	0.0	-63.41	353.53	8.85	-54.56
CC[NH+](CC)C1CCN(C(=O)C2(C(=O)[O-])CC3(CCC3)C2)CC1	REAL300004510463	0	53	0.0	-57.72	363.32	9.68	-48.04
CC[NH+](CC)C1CCN(C(=O)C2=CC=C(OCC(=O)[O-])C=C2)CC1	REAL300004510464	0	50	0.0	-73.15	365.47	9.23	-63.92
CC[NH+](CC)C1CCN(C(=O)C2CC(C(=O)[O-])=NN2C2=CC=CC=C2)CC1	REAL300004510465	0	55	0.0	-86.55	404.54	9.90	-76.65
CC[NH+](CC)C1CCN(C(=O)CCSCC(=O)[O-])CC1	REAL300004510466	0	46	0.0	-71.32	346.92	8.58	-62.74
CC[NH+](CC)C1CCN(C(=O)C2=CC=C(C(=O)[O-])C=N2)CC1	REAL300004510467	0	45	0.0	-63.50	332.14	8.09	-55.41
CC[NH+](CC)C1CCN(C(=O)C2=CC(C(=O)[O-])=NN2C)CC1	REAL300004510468	0	46	0.0	-71.41	336.94	6.77	-64.64
CC[NH+](CC)C1CCN(C(=O)[C@H]2C[C@@H](C)[C@H](C(=O)[O-])O2)CC1	REAL300004510469	0	50	0.0	-83.28	355.41	8.72	-74.56
CC[NH+](CC)C1CCN(C(=O)C2=CC=C(CC(=O)[O-])C=C2)CC1	REAL300004510470	0	49	0.0	-67.39	357.57	9.77	-57.62
CC[NH+](CC)C1CCN(C(=O)C2=CC=C(C=CC(=O)[O-])C=C2)CC1	REAL300004510471	0	50	0.0	-74.91	367.50	10.28	-64.63
CC[NH+](CC)C1CCN(C(=O)C=CC2=CC(C(=O)[O-])=CO2)CC1	REAL300004510472	0	47	0.0	-75.13	354.25	8.77	-66.36
CC[NH+](CC)C1CCN(C(=O)C2=CC=CC=C2CCC(=O)[O-])CC1	REAL300004510473	0	52	0.0	-76.33	375.10	10.55	-65.78
CC[NH+](CC)C1CCN(C(=O)COCC2=C(C(=O)[O-])N=CO2)CC1	REAL300004510474	0	49	0.0	-82.92	369.86	5.16	-77.76
CC[NH+](CC)C1CCN(C(=O)C=CC2=CC=C(C(=O)[O-])O2)CC1	REAL300004510475	0	47	0.0	-68.33	356.05	9.13	-59.20
CC[NH+](CC)C1CCN(C(=O)C2=CC=C(C)C(C(=O)[O-])=C2)CC1	REAL300004510476	0	49	0.0	-80.25	353.05	9.55	-70.70
CC[NH+](CC)C1CCN(C(=O)C2=CN=CC(C(=O)[O-])=C2)CC1	REAL300004510477	0	45	0.0	-60.90	330.52	7.21	-53.69
CC[NH+](CC)C1CCN(C(=O)C2=CC(C(=O)[O-])=CN=C2C)CC1	REAL300004510478	0	48	0.0	-64.52	350.38	7.81	-56.71
CC[NH+](CC)C1CCN(C(=O)CN2C=CC(C(=O)[O-])=N2)CC1	REAL300004510479	0	46	0.0	-97.25	342.19	7.47	-89.78
CC[NH+](CC)C1CCN(C(=O)CCCN2C=CC(C(=O)[O-])=N2)CC1	REAL300004510480	0	52	0.0	-96.52	386.82	8.93	-87.59
CC[NH+](CC)C1CCN(C(=O)[C@H]2CC[C@@H](CCC(=O)[O-])O2)CC1	REAL300004510481	0	53	0.0	-84.61	377.21	9.15	-75.46
CC[NH+](CC)C1CCN(C(=O)CC[C@@H]2C[C@H](C(=O)[O-])CO2)CC1	REAL300004510482	0	53	0.0	-75.03	379.30	8.21	-66.82
CC[NH+](CC)C1CCN(C(=O)C2=C(C)C=C(C(=O)[O-])O2)CC1	REAL300004510483	0	46	0.0	-60.86	338.44	8.34	-52.52
CC[NH+](CC)C1CCN(C(=O)[C@@H]2C3C=CC(CC3)[C@@H]2C(=O)[O-])CC1	REAL300004510484	0	54	0.0	-76.01	360.21	10.66	-65.35
CC[NH+](CC)C1CCN(C(=O)[C@H]2CCCC[C@H]2C(=O)[O-])CC1	REAL300004510485	0	52	0.0	-73.18	350.77	9.81	-63.37
CC[NH+](CC)C1CCN(C(=O)C2(C(=O)[O-])CC2C2=CC=CC=C2)CC1	REAL300004510487	0	53	0.0	-62.28	376.35	10.85	-51.43
CC[NH+](CC)C1CCN(C(=O)C2=C(CC(=O)[O-])C3=CC=CC=C3N2)CC1	REAL300004510488	0	53	0.0	-73.63	390.45	9.61	-64.02
CC[NH+](CC)C1CCN(C(=O)CN2C=C(C(=O)[O-])C3=CC=CC=C32)CC1	REAL300004510489	0	53	0.0	-96.74	395.11	11.47	-85.27
CC[NH+](CC)C1CCN(C(=O)C2CC3(CC3C(=O)[O-])C2)CC1	REAL300004510490	0	50	0.0	-82.22	358.48	9.67	-72.55
CC[NH+](CC)C1CCN(C(=O)[C@H]2C[C@]2(C(=O)[O-])C(C)C)CC1	REAL300004510491	0	52	0.0	-84.86	366.33	10.49	-74.37
CC[NH+](CC)C1CCN(C(=O)C2=CC(C(=O)[O-])=CC=C2C)CC1	REAL300004510492	0	49	0.0	-67.96	356.02	9.69	-58.27
CC[NH+](CC)C1CCN(C(=O)C2=C(C(=O)[O-])SC=C2)CC1	REAL300004510493	0	43	0.0	-74.94	325.47	8.88	-66.06
CC[NH+](CC)C1CCN(C(=O)C2=CN=CC(C(=O)[O-])=C2C)CC1	REAL300004510494	0	48	0.0	-70.19	345.16	7.75	-62.44
CC[NH+](CC)C1CCN(C(=O)C2=CC=C(C(=O)[O-])C=C2C)CC1	REAL300004510495	0	49	0.0	-72.43	356.16	9.63	-62.80
CC[NH+](CC)C1CCN(C(=O)C2=CC=C(C(=O)[O-])C=C2Cl)CC1	REAL300004510496	0	46	0.0	-70.94	350.26	9.53	-61.41
CC[NH+](CC)C1CCN(C(=O)C2CC3(CC(C(=O)[O-])C3)C2)CC1	REAL300004510497	0	53	0.0	-76.78	376.06	10.14	-66.64
CC[NH+](CC)C1CCN(C(=O)C2=CC(OC)=CC(C(=O)[O-])=N2)CC1	REAL300004510498	0	49	0.0	-57.17	362.67	7.36	-49.81
CC[NH+](CC)C1CCN(C(=O)C2=CC=C(C(=O)[O-])N2C)CC1	REAL300004510499	0	47	0.0	-73.72	336.25	8.26	-65.46
CC[NH+](CC)C1CCN(C(=O)C2=CC=C(CCC(=O)[O-])C=C2)CC1	REAL300004510500	0	52	0.0	-72.06	378.97	10.58	-61.48
CC[NH+](CC)C1CCN(C(=O)C2=C(C(=O)[O-])C(C)=NN2)CC1	REAL300004510501	0	46	0.0	-65.36	339.41	5.98	-59.38
CC[NH+](CC)C1CCN(C(=O)C2=NNC(C)=C2C(=O)[O-])CC1	REAL300004510501	1	46	0.0	-79.47	332.07	7.57	-71.90
CC[NH+](CC)C1CCN(C(=O)C2CC3(C2)C(C(=O)[O-])C3(F)F)CC1	REAL300004510502	0	50	0.0	-86.28	369.36	9.77	-76.51
CC[NH+](CC)C1CCN(C(=O)C2=CSC(C(=O)[O-])=N2)CC1	REAL300004510503	0	42	0.0	-56.05	323.65	6.98	-49.07
CC[NH+](CC)C1CCN(C(=O)C2=C(C)SC(C(=O)[O-])=C2)CC1	REAL300004510504	0	46	0.0	-64.21	345.45	8.81	-55.40
CC[NH+](CC)C1CCN(C(=O)C2=CC3=C(SC(C(=O)[O-])=C3)S2)CC1	REAL300004510505	0	46	0.0	-74.86	365.95	9.64	-65.22
CC[NH+](CC)C1CCN(C(=O)C2=CC(OC)=CC(C(=O)[O-])=C2Cl)CC1	REAL300004510506	0	50	0.0	-72.45	377.59	8.68	-63.77
CC[NH+](CC)C1CCN(C(=O)C2=C(F)C=CC(C(=O)[O-])=C2C)CC1	REAL300004510507	0	49	0.0	-63.49	361.61	9.67	-53.82
CC[NH+](CC)C1CCN(C(=O)C2=CC3=C(C(=O)[O-])C=CC=C3S2)CC1	REAL300004510508	0	49	0.0	-81.13	370.77	10.35	-70.78
CC[NH+](CC)C1CCN(C(=O)CCC2=CC=CN=C2C(=O)[O-])CC1	REAL300004510509	0	51	0.0	-78.86	370.90	8.85	-70.01
CC[NH+](CC)C1CCN(C(=O)C23CC(C(=O)[O-])(C2)CO3)CC1	REAL300004510510	0	48	0.0	-68.41	345.32	7.17	-61.24
CC[NH+](CC)C1CCN(C(=O)/C=C/C2=CC=C(C(=O)[O-])C=C2)CC1	REAL300004510511	0	50	0.0	-78.14	370.62	10.56	-67.58
CC[NH+](CC)C1CCN(C(=O)C2(C(=O)[O-])CC3(CCC3)C2)CC1	REAL300004510512	0	53	0.0	-57.72	363.32	9.68	-48.04
CC[NH+](CC)C1CCN(C(=O)C2=C(C(=O)[O-])C=NN2C)CC1	REAL300004510513	0	46	0.0	-78.59	344.46	6.72	-71.87
CC[NH+](CC)C1CCN(C(=O)C2=CC3=C(N2)C(C(=O)[O-])=CS3)CC1	REAL300004510514	0	47	0.0	-64.81	360.17	8.53	-56.28
CC[NH+](CC)C1CCN(C(=O)C2=CC3=C(C=C(C(=O)[O-])S3)N2)CC1	REAL300004510515	0	47	0.0	-74.95	360.10	8.69	-66.26
CC[NH+](CC)C1CCN(C(=O)C2=CC3=C(N2)C(C(=O)[O-])=CO3)CC1	REAL300004510516	0	47	0.0	-65.48	350.42	7.77	-57.71
CC[NH+](CC)C1CCN(C(=O)C2=CC=CC(C(=O)[O-])=C2C)CC1	REAL300004510517	0	49	0.0	-75.73	350.16	9.58	-66.15
CC[NH+](CC)C1CCN(C(=O)C=CC2=CC=C(C(=O)[O-])N=C2)CC1	REAL300004510518	0	49	0.0	-78.81	366.48	8.81	-70.00
CC[NH+](CC)C1CCN(C(=O)C2=CC(C(=O)[O-])=CS2)CC1	REAL300004510519	0	43	0.0	-78.61	326.98	7.98	-70.63
CC[NH+](CC)C1CCN(C(=O)[C@@H]2[C@H]3CC[C@H](O3)[C@@H]2C(=O)[O-])CC1	REAL300004510520	0	51	0.0	-73.12	354.41	7.61	-65.51
CC[NH+](CC)C1CCN(C(=O)C2=CC=CC3=C(C(=O)[O-])C=CC=C23)CC1	REAL300004510521	0	52	0.0	-76.29	376.13	11.10	-65.19
CC[NH+](CC)C1CCN(C(=O)[C@@]2(C(C)C)C[C@H]2C(=O)[O-])CC1	REAL300004510522	0	52	0.0	-69.79	361.26	9.01	-60.78
CC[NH+](CC)C1CCN(C(=O)CC2=CC=C(C(=O)[O-])C=C2C)CC1	REAL300004510523	0	52	0.0	-88.38	378.47	10.53	-77.85
CC[NH+](CC)C1CCN(C(=O)CC2=CC(C(=O)[O-])=CS2)CC1	REAL300004510524	0	46	0.0	-81.97	353.28	9.21	-72.76
CC[NH+](CC)C1CCN(C(=O)CC2=CC=C(C(=O)[O-])C(F)=C2)CC1	REAL300004510525	0	49	0.0	-89.60	365.33	10.04	-79.56
CC[NH+](CC)C1CCN(C(=O)C2=C3CCCCC3=C(C(=O)[O-])S2)CC1	REAL300004510526	0	53	0.0	-69.97	382.34	10.44	-59.53
CC[NH+](CC)C1CCN(C(=O)C23CCC(C(=O)[O-])(CC2)CC3)CC1	REAL300004510527	0	56	0.0	-76.00	372.38	9.70	-66.30
C[NH+](C)C1CCN(C(=O)C2=CC=CC(OCC(=O)[O-])=C2)CC1	REAL300004510528	0	44	0.0	-79.66	337.36	8.28	-71.38
C[NH+](C)C1CCN(C(=O)C2CCCN2S(=O)(=O)C2=CC=C(C(=O)[O-])O2)CC1	REAL300004510529	0	52	0.0	-84.05	401.93	6.56	-77.49
C[NH+](C)C1CCN(C(=O)C2=CC=CC=C2SCC2=C(C(=O)[O-])C=CO2)CC1	REAL300004510530	0	51	0.0	-74.94	406.00	11.04	-63.90
CC(SC1=CC=CC=C1C(=O)N1CCC([NH+](C)C)CC1)C(=O)[O-]	REAL300004510531	0	47	0.0	-77.49	362.65	9.80	-67.69
CCOC1=CC(C(=O)N2CCC([NH+](C)C)CC2)=CC=C1OCC(=O)[O-]	REAL300004510532	0	51	0.0	-80.84	386.83	8.93	-71.91
C[NH+](C)C1CCN(C(=O)CCC2=CC=C(C(=O)[O-])C=C2)CC1	REAL300004510533	0	46	0.0	-79.99	351.95	9.84	-70.15
C[NH+](C)C1CCN(C(=O)C=CC2=CC=C(C(=O)[O-])C=C2)CC1	REAL300004510534	0	44	0.0	-80.62	339.29	9.53	-71.09
C[NH+](C)C1CCN(C(=O)CNS(=O)(=O)C2=CC=C(C(=O)[O-])C=C2)CC1	REAL300004510535	0	48	0.0	-76.52	384.57	4.69	-71.83
C[NH+](C)C1CCN(C(=O)C2=CC(C(=O)[O-])=CC([N+](=O)[O-])=C2)CC1	REAL300004510536	0	42	0.0	-63.55	332.72	8.63	-54.92
CC1=NN(C2=CC=C(C(=O)N3CCC([NH+](C)C)CC3)C=C2)C(C)=C1CCC(=O)[O-]	REAL300004510537	0	59	0.0	-80.14	446.22	11.66	-68.48
C[NH+](C)C1CCN(C(=O)C2=CC(C(=O)[O-])=CC([N+](=O)[O-])=C2)CC1	REAL300004510538	0	42	0.0	-63.55	332.72	8.63	-54.92
CC1=C(C(=O)[O-])C=NN1C1=CC=C(C(=O)N2CCC([NH+](C)C)CC2)C=C1	REAL300004510539	0	50	0.0	-81.38	380.02	9.55	-71.83
C[NH+](C)C1CCN(C(=O)C2=CC(C(=O)[O-])=NN2C2=CC=CC=C2)CC1	REAL300004510540	0	47	0.0	-76.44	362.11	9.09	-67.35
C[NH+](C)C1CCN(C(=O)CCC2=CC=CC=C2C(=O)[O-])CC1	REAL300004510541	0	46	0.0	-70.12	342.96	9.59	-60.53
CC1=CC(C(=O)N2CCC([NH+](C)C)CC2)=CC(C)=C1OCC(=O)[O-]	REAL300004510542	0	50	0.0	-77.77	377.82	9.72	-68.05
C[NH+](C)C1CCN(C(=O)C2=CC(Br)=CC(C(=O)[O-])=C2)CC1	REAL300004510543	0	40	0.0	-77.82	326.05	8.56	-69.26
C[NH+](C)C1CCN(C(=O)C2=CC=CC=C2C2=CC=CC=C2C(=O)[O-])CC1	REAL300004510544	0	50	0.0	-87.75	374.40	11.91	-75.84
C[NH+](C)C1CCN(C(=O)C23CCC(C(=O)[O-])(CC2)CC3)CC1	REAL300004510545	0	50	0.0	-78.58	339.92	8.61	-69.97
C[NH+](C)C1CCN(C(=O)C2=CC=NC3=C(C(=O)[O-])C=NN32)CC1	REAL300004510546	0	42	0.0	-93.91	333.56	7.02	-86.89
C[NH+](C)C1CCN(C(=O)C2=C(CC(=O)[O-])C3=CC=CC=C3N2)CC1	REAL300004510547	0	47	0.0	-76.98	359.36	8.57	-68.41
C[NH+](C)C1CCN(C(=O)CC2CCCC3=CC=C(C(=O)[O-])C=C32)CC1	REAL300004510548	0	53	0.0	-75.59	384.72	11.27	-64.32
C[NH+](C)C1CCN(C(=O)C2=CC=C(OCC(=O)[O-])C=C2)CC1	REAL300004510549	0	44	0.0	-74.79	337.38	8.31	-66.48
C[NH+](C)C1CCN(C(=O)C2CC(C(=O)[O-])=NN2C2=CC=CC=C2)CC1	REAL300004510550	0	49	0.0	-83.39	373.04	8.82	-74.57
C[NH+](C)C1CCN(C(=O)C2=CC=C(C=CC(=O)[O-])C=C2)CC1	REAL300004510551	0	44	0.0	-77.10	337.90	9.30	-67.80
C[NH+](C)C1CCN(C(=O)C2=CC=CC=C2CCC(=O)[O-])CC1	REAL300004510552	0	46	0.0	-73.99	344.92	9.44	-64.55
C[NH+](C)C1CCN(C(=O)COCC2=C(C(=O)[O-])N=CO2)CC1	REAL300004510553	0	43	0.0	-85.65	338.65	4.12	-81.53
C[NH+](C)C1CCN(C(=O)CCCN2C=CC(C(=O)[O-])=N2)CC1	REAL300004510554	0	46	0.0	-96.91	355.53	7.90	-89.01
C[NH+](C)C1CCN(C(=O)[C@@H]2C3C=CC(CC3)[C@@H]2C(=O)[O-])CC1	REAL300004510555	0	48	0.0	-79.42	328.54	9.60	-69.82
C[NH+](C)C1CCN(C(=O)C2(C(=O)[O-])CC2C2=CC=CC=C2)CC1	REAL300004510556	0	47	0.0	-69.88	347.89	9.78	-60.10
C[NH+](C)C1CCN(C(=O)C2=C(CC(=O)[O-])C3=CC=CC=C3N2)CC1	REAL300004510557	0	47	0.0	-76.98	359.36	8.57	-68.41
C[NH+](C)C1CCN(C(=O)CN2C=C(C(=O)[O-])C3=CC=CC=C32)CC1	REAL300004510558	0	47	0.0	-95.96	363.90	10.44	-85.52
C[NH+](C)C1CCN(C(=O)C2=CC=C(C(=O)[O-])C=C2Cl)CC1	REAL300004510559	0	40	0.0	-72.67	321.18	8.48	-64.19
COC1=CC(C(=O)[O-])=NC(C(=O)N2CCC([NH+](C)C)CC2)=C1	REAL300004510560	0	43	0.0	-59.95	331.22	6.35	-53.60
C[NH+](C)C1CCN(C(=O)C2=CC=C(CCC(=O)[O-])C=C2)CC1	REAL300004510561	0	46	0.0	-75.00	349.93	9.61	-65.39
C[NH+](C)C1CCN(C(=O)C2CC3(C2)C(C(=O)[O-])C3(F)F)CC1	REAL300004510562	0	44	0.0	-66.00	338.79	8.80	-57.20
C[NH+](C)C1CCN(C(=O)C2=CC3=C(SC(C(=O)[O-])=C3)S2)CC1	REAL300004510563	0	40	0.0	-79.00	333.18	8.53	-70.47
COC1=CC(C(=O)[O-])=C(Cl)C(C(=O)N2CCC([NH+](C)C)CC2)=C1	REAL300004510564	0	44	0.0	-75.24	347.38	7.68	-67.56
CC1=C(C(=O)[O-])C=CC(F)=C1C(=O)N1CCC([NH+](C)C)CC1	REAL300004510565	0	43	0.0	-66.46	330.27	8.62	-57.84
C[NH+](C)C1CCN(C(=O)C2=CC3=C(C(=O)[O-])C=CC=C3S2)CC1	REAL300004510566	0	43	0.0	-87.28	338.32	9.22	-78.06
C[NH+](C)C1CCN(C(=O)CCC2=CC=CN=C2C(=O)[O-])CC1	REAL300004510567	0	45	0.0	-75.50	339.41	7.83	-67.67
C[NH+](C)C1CCN(C(=O)/C=C/C2=CC=C(C(=O)[O-])C=C2)CC1	REAL300004510568	0	44	0.0	-80.59	339.32	9.53	-71.06
C[NH+](C)C1CCN(C(=O)C2=CC3=C(N2)C(C(=O)[O-])=CS3)CC1	REAL300004510569	0	41	0.0	-67.12	328.01	7.55	-59.57
C[NH+](C)C1CCN(C(=O)C2=CC3=C(C=C(C(=O)[O-])S3)N2)CC1	REAL300004510570	0	41	0.0	-77.40	328.22	7.68	-69.72
C[NH+](C)C1CCN(C(=O)C2=CC3=C(N2)C(C(=O)[O-])=CO3)CC1	REAL300004510571	0	41	0.0	-68.46	319.28	6.69	-61.77
C[NH+](C)C1CCN(C(=O)C=CC2=CC=C(C(=O)[O-])N=C2)CC1	REAL300004510572	0	43	0.0	-81.21	335.07	7.75	-73.46
C[NH+](C)C1CCN(C(=O)C2=CC=CC3=C(C(=O)[O-])C=CC=C23)CC1	REAL300004510573	0	46	0.0	-79.08	345.83	10.09	-68.99
CC1=CC(C(=O)[O-])=CC=C1CC(=O)N1CCC([NH+](C)C)CC1	REAL300004510574	0	46	0.0	-90.76	347.25	9.48	-81.28
C[NH+](C)C1CCN(C(=O)CC2=CC=C(C(=O)[O-])C(F)=C2)CC1	REAL300004510575	0	43	0.0	-91.44	335.06	9.07	-82.37
C[NH+](C)C1CCN(C(=O)C2=C3CCCCC3=C(C(=O)[O-])S2)CC1	REAL300004510576	0	47	0.0	-72.90	354.70	9.56	-63.34
C[NH+](C)C1CCN(C(=O)C23CCC(C(=O)[O-])(CC2)CC3)CC1	REAL300004510577	0	50	0.0	-78.58	339.92	8.61	-69.97
O=C([O-])C1CCC[N@H+](CC(=O)NCCC2=CN3CCCCC3=N2)C1	REAL300004510654	0	50	0.0	-49.76	373.88	7.92	-41.84
O=C([O-])C1CCC[N@@H+](CC(=O)NCCC2=CN3CCCCC3=N2)C1	REAL300004510654	1	50	0.0	-55.09	375.78	8.36	-46.73
CSCCC(NC(=O)C[N@@H+]1CCCC(C(=O)[O-])C1)C1=NC2=CC=CC=C2N1	REAL300004510792	0	53	0.0	-54.99	412.28	8.60	-46.39
CSCCC(NC(=O)C[N@H+]1CCCC(C(=O)[O-])C1)C1=NC2=CC=CC=C2N1	REAL300004510792	1	53	0.0	-48.34	415.95	8.65	-39.69
CN(CCCNC(=O)C[N@@H+]1CCCC(C(=O)[O-])C1)CC(F)(F)F	REAL300004510899	0	47	0.0	-49.43	368.89	5.35	-44.08
CN(CCCNC(=O)C[N@H+]1CCCC(C(=O)[O-])C1)CC(F)(F)F	REAL300004510899	1	47	0.0	-50.57	369.16	5.35	-45.22
COCC[N@H+](C)CCCNC(=O)C1=CC=CC(OCC(=O)[O-])=C1	REAL300004510947	0	47	0.0	-82.64	375.90	6.37	-76.27
COCC[N@@H+](C)CCCNC(=O)C1=CC=CC(OCC(=O)[O-])=C1	REAL300004510947	1	47	0.0	-82.79	375.92	6.37	-76.42
COCC[N@H+](C)CCCNC(=O)C1=CC=C(C(=O)[O-])S1	REAL300004510948	0	40	0.0	-68.83	339.08	5.27	-63.56
COCC[N@@H+](C)CCCNC(=O)C1=CC=C(C(=O)[O-])S1	REAL300004510948	1	40	0.0	-69.13	339.13	5.26	-63.87
COCC[N@H+](C)CCCNC(=O)C1=CC=CC=C1SC(C)C(=O)[O-]	REAL300004510949	0	50	0.0	-80.78	399.89	7.92	-72.86
COCC[N@@H+](C)CCCNC(=O)C1=CC=CC=C1SC(C)C(=O)[O-]	REAL300004510949	1	50	0.0	-83.28	397.65	7.87	-75.41
CCOC1=CC(C(=O)NCCC[N@H+](C)CCOC)=CC=C1OCC(=O)[O-]	REAL300004510950	0	54	0.0	-81.36	426.91	7.05	-74.31
CCOC1=CC(C(=O)NCCC[N@@H+](C)CCOC)=CC=C1OCC(=O)[O-]	REAL300004510950	1	54	0.0	-81.17	426.89	7.03	-74.14
COCC[N@H+](C)CCCNC(=O)CCC1=CC=C(C(=O)[O-])C=C1	REAL300004510951	0	49	0.0	-79.64	390.88	7.58	-72.06
COCC[N@@H+](C)CCCNC(=O)CCC1=CC=C(C(=O)[O-])C=C1	REAL300004510951	1	49	0.0	-79.71	390.90	7.60	-72.11
COCC[N@H+](C)CCCNC(=O)C=CC1=CC=C(C(=O)[O-])C=C1	REAL300004510952	0	47	0.0	-79.46	379.34	7.29	-72.17
COCC[N@@H+](C)CCCNC(=O)C=CC1=CC=C(C(=O)[O-])C=C1	REAL300004510952	1	47	0.0	-79.56	379.36	7.30	-72.26
COCC[N@H+](C)CCCNC(=O)CNS(=O)(=O)C1=CC=C(C(=O)[O-])C=C1	REAL300004510953	0	51	0.0	-78.32	423.55	2.48	-75.84
COCC[N@@H+](C)CCCNC(=O)CNS(=O)(=O)C1=CC=C(C(=O)[O-])C=C1	REAL300004510953	1	51	0.0	-77.85	423.56	2.48	-75.37
COCC[N@H+](C)CCCNC(=O)C1=CC(C(=O)[O-])=CC([N+](=O)[O-])=C1	REAL300004510954	0	45	0.0	-62.61	372.95	6.77	-55.84
COCC[N@@H+](C)CCCNC(=O)C1=CC(C(=O)[O-])=CC([N+](=O)[O-])=C1	REAL300004510954	1	45	0.0	-62.91	373.00	6.76	-56.15
COCC[N@H+](C)CCCNC(=O)C1=CC(C(=O)[O-])=CC([N+](=O)[O-])=C1	REAL300004510955	0	45	0.0	-62.61	372.95	6.77	-55.84
COCC[N@@H+](C)CCCNC(=O)C1=CC(C(=O)[O-])=CC([N+](=O)[O-])=C1	REAL300004510955	1	45	0.0	-62.91	373.00	6.76	-56.15
COCC[N@H+](C)CCCNC(=O)C1=CC=C(N2N=CC(C(=O)[O-])=C2C)C=C1	REAL300004510956	0	53	0.0	-81.38	419.78	7.66	-73.72
COCC[N@@H+](C)CCCNC(=O)C1=CC=C(N2N=CC(C(=O)[O-])=C2C)C=C1	REAL300004510956	1	53	0.0	-81.60	419.83	7.67	-73.93
COCC[N@H+](C)CCCNC(=O)C1=CC(C(=O)[O-])=NN1C1=CC=CC=C1	REAL300004510957	0	50	0.0	-90.16	401.55	7.73	-82.43
COCC[N@@H+](C)CCCNC(=O)C1=CC(C(=O)[O-])=NN1C1=CC=CC=C1	REAL300004510957	1	50	0.0	-91.83	402.48	7.70	-84.13
COCC[N@H+](C)CCCNC(=O)CCC1=CC=CC=C1C(=O)[O-]	REAL300004510958	0	49	0.0	-70.87	381.91	7.30	-63.57
COCC[N@@H+](C)CCCNC(=O)CCC1=CC=CC=C1C(=O)[O-]	REAL300004510958	1	49	0.0	-72.99	382.35	7.33	-65.66
COCC[N@H+](C)CCCNC(=O)C1=CC(C)=C(OCC(=O)[O-])C(C)=C1	REAL300004510959	0	53	0.0	-78.02	419.88	7.93	-70.09
COCC[N@@H+](C)CCCNC(=O)C1=CC(C)=C(OCC(=O)[O-])C(C)=C1	REAL300004510959	1	53	0.0	-78.28	419.93	7.94	-70.34
COCC[N@H+](C)CCCNC(=O)CC1=CC=CC(C(=O)[O-])=C1	REAL300004510960	0	46	0.0	-83.32	369.49	6.76	-76.56
COCC[N@@H+](C)CCCNC(=O)CC1=CC=CC(C(=O)[O-])=C1	REAL300004510960	1	46	0.0	-84.27	369.51	6.77	-77.50
COCC[N@H+](C)CCCNC(=O)C1CCCC(C(=O)[O-])C1	REAL300004510961	0	49	0.0	-83.82	364.40	6.18	-77.64
COCC[N@@H+](C)CCCNC(=O)C1CCCC(C(=O)[O-])C1	REAL300004510961	1	49	0.0	-83.91	364.41	6.19	-77.72
COCC[N@H+](C)CCCNC(=O)C1=CC=C(C(=O)[O-])C=C1F	REAL300004510962	0	43	0.0	-76.28	349.31	6.19	-70.09
COCC[N@@H+](C)CCCNC(=O)C1=CC=C(C(=O)[O-])C=C1F	REAL300004510962	1	43	0.0	-76.48	349.36	6.18	-70.30
COCC[N@H+](C)CCCNC(=O)[C@H]1CC[C@H](C(=O)[O-])CC1	REAL300004510963	0	49	0.0	-74.44	369.59	6.31	-68.13
COCC[N@@H+](C)CCCNC(=O)[C@H]1CC[C@H](C(=O)[O-])CC1	REAL300004510963	1	49	0.0	-74.51	369.64	6.33	-68.18
COCC[N@H+](C)CCCNC(=O)C1CCC(C(=O)[O-])CC1	REAL300004510964	0	49	0.0	-75.19	370.91	6.35	-68.84
COCC[N@@H+](C)CCCNC(=O)C1CCC(C(=O)[O-])CC1	REAL300004510964	1	49	0.0	-75.46	370.96	6.34	-69.12
COCC[N@H+](C)CCCNC(=O)CC1=CC=C(C(=O)[O-])C=C1	REAL300004510965	0	46	0.0	-85.91	369.45	6.79	-79.12
COCC[N@@H+](C)CCCNC(=O)CC1=CC=C(C(=O)[O-])C=C1	REAL300004510965	1	46	0.0	-85.99	369.51	6.78	-79.21
COCC[N@H+](C)CCCNC(=O)C1=CC=C(C(=O)[O-])C(C)=N1	REAL300004510966	0	45	0.0	-66.32	358.48	4.91	-61.41
COCC[N@@H+](C)CCCNC(=O)C1=CC=C(C(=O)[O-])C(C)=N1	REAL300004510966	1	45	0.0	-66.60	358.50	4.88	-61.72
COCC[N@H+](C)CCCNC(=O)C1=CC(Br)=CC(C(=O)[O-])=C1	REAL300004510967	0	43	0.0	-78.31	366.07	6.71	-71.60
COCC[N@@H+](C)CCCNC(=O)C1=CC(Br)=CC(C(=O)[O-])=C1	REAL300004510967	1	43	0.0	-78.59	366.12	6.71	-71.88
COCC[N@H+](C)CCCNC(=O)C1=CC=CC(CC(=O)[O-])=C1	REAL300004510968	0	46	0.0	-79.02	366.97	6.86	-72.16
COCC[N@@H+](C)CCCNC(=O)C1=CC=CC(CC(=O)[O-])=C1	REAL300004510968	1	46	0.0	-79.55	367.02	6.86	-72.69
COCC[N@H+](C)CCCNC(=O)C1=CC=CC=C1C1=CC=CC=C1C(=O)[O-]	REAL300004510969	0	53	0.0	-73.11	410.97	9.43	-63.68
COCC[N@@H+](C)CCCNC(=O)C1=CC=CC=C1C1=CC=CC=C1C(=O)[O-]	REAL300004510969	1	53	0.0	-74.71	411.00	9.43	-65.28
COCC[N@H+](C)CCCNC(=O)C1=C(CC(=O)[O-])OC=C1C	REAL300004510970	0	46	0.0	-58.99	374.12	5.63	-53.36
COCC[N@@H+](C)CCCNC(=O)C1=C(CC(=O)[O-])OC=C1C	REAL300004510970	1	46	0.0	-75.94	374.13	5.64	-70.30
COCC[N@H+](C)CCCNC(=O)CC1CCC(C(=O)[O-])CC1	REAL300004510971	0	52	0.0	-72.60	382.44	6.83	-65.77
COCC[N@@H+](C)CCCNC(=O)CC1CCC(C(=O)[O-])CC1	REAL300004510971	1	52	0.0	-73.44	382.49	6.83	-66.61
COCC[N@H+](C)CCCNC(=O)C12CCC(C(=O)[O-])(CC1)C2	REAL300004510972	0	50	0.0	-83.31	378.78	6.47	-76.84
COCC[N@@H+](C)CCCNC(=O)C12CCC(C(=O)[O-])(CC1)C2	REAL300004510972	1	50	0.0	-83.56	378.94	6.49	-77.07
COCC[N@H+](C)CCCNC(=O)C12CCC(C(=O)[O-])(CC1)CC2	REAL300004510973	0	53	0.0	-77.37	388.39	7.00	-70.37
COCC[N@@H+](C)CCCNC(=O)C12CCC(C(=O)[O-])(CC1)CC2	REAL300004510973	1	53	0.0	-77.64	388.39	7.00	-70.64
COCC[N@H+](C)CCCNC(=O)C1=CC=NC2=C(C(=O)[O-])C=NN21	REAL300004510974	0	45	0.0	-76.95	366.65	5.41	-71.54
COCC[N@@H+](C)CCCNC(=O)C1=CC=NC2=C(C(=O)[O-])C=NN21	REAL300004510974	1	45	0.0	-77.29	366.70	5.40	-71.89
COCC[N@H+](C)CCCNC(=O)C1=C(CC(=O)[O-])C2=CC=CC=C2N1	REAL300004510975	0	50	0.0	-82.80	396.93	6.81	-75.99
COCC[N@@H+](C)CCCNC(=O)C1=C(CC(=O)[O-])C2=CC=CC=C2N1	REAL300004510975	1	50	0.0	-82.93	396.98	6.81	-76.12
COCC[N@H+](C)CCCNC(=O)CC1CCCC2=CC=C(C(=O)[O-])C=C21	REAL300004510976	0	56	0.0	-73.97	423.70	9.00	-64.97
COCC[N@@H+](C)CCCNC(=O)CC1CCCC2=CC=C(C(=O)[O-])C=C21	REAL300004510976	1	56	0.0	-74.85	423.74	9.00	-65.85
COCC[N@H+](C)CCCNC(=O)C1=CC=C(C=CC(=O)[O-])O1	REAL300004510977	0	44	0.0	-67.76	364.34	5.69	-62.07
COCC[N@@H+](C)CCCNC(=O)C1=CC=C(C=CC(=O)[O-])O1	REAL300004510977	1	44	0.0	-67.95	364.38	5.70	-62.25
COCC[N@H+](C)CCCNC(=O)C1(C(=O)[O-])CC2(CCC2)C1	REAL300004510978	0	50	0.0	-55.78	375.24	6.87	-48.91
COCC[N@@H+](C)CCCNC(=O)C1(C(=O)[O-])CC2(CCC2)C1	REAL300004510978	1	50	0.0	-56.72	375.97	6.81	-49.91
COCC[N@H+](C)CCCNC(=O)C1=CC=C(OCC(=O)[O-])C=C1	REAL300004510979	0	47	0.0	-75.67	375.79	6.39	-69.28
COCC[N@@H+](C)CCCNC(=O)C1=CC=C(OCC(=O)[O-])C=C1	REAL300004510979	1	47	0.0	-75.84	375.84	6.40	-69.44
COCC[N@H+](C)CCCNC(=O)C1CC(C(=O)[O-])=NN1C1=CC=CC=C1	REAL300004510980	0	52	0.0	-83.86	412.95	6.65	-77.21
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COCC[N@@H+](C)CCCNC(=O)C1=CC2=C(C=C(C(=O)[O-])S2)N1	REAL300004511020	1	44	0.0	-77.37	370.19	5.26	-72.11
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COCC[N@@H+](C)CCCNC(=O)C=CC1=CC=C(C(=O)[O-])N=C1	REAL300004511023	1	46	0.0	-81.04	375.13	5.53	-75.51
COCC[N@H+](C)CCCNC(=O)C1=CC(C(=O)[O-])=CS1	REAL300004511024	0	40	0.0	-80.44	338.00	5.12	-75.32
COCC[N@@H+](C)CCCNC(=O)C1=CC(C(=O)[O-])=CS1	REAL300004511024	1	40	0.0	-80.68	338.05	5.12	-75.56
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COCC[N@H+](C)CCCNC(=O)C1=CC=CC2=C(C(=O)[O-])C=CC=C12	REAL300004511026	0	49	0.0	-82.54	380.71	8.18	-74.36
COCC[N@@H+](C)CCCNC(=O)C1=CC=CC2=C(C(=O)[O-])C=CC=C12	REAL300004511026	1	49	0.0	-82.55	380.84	8.16	-74.39
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CC1=NOC(C)=C1CCC(=O)N1CCC[N@@H+](CC(=O)[O-])CC1	REAL300004511264	1	45	0.0	-37.33	345.77	8.81	-28.52
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CC(=O)NC(CC(=O)N1CCC[N@H+](CC(=O)[O-])CC1)C1=CC=C(Cl)C=C1	REAL300004511267	1	50	0.0	-37.11	392.83	9.18	-27.93
CC(=O)NC(CC(=O)N1CCC[N@@H+](CC(=O)[O-])CC1)C1=CC=C(Cl)C=C1	REAL300004511267	1	50	0.0	-36.70	391.96	9.19	-27.51
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CCCN(CCC)C(=O)CCC(=O)N1CCC[N@H+](CC(=O)[O-])CC1	REAL300004512171	1	55	0.0	-34.97	409.38	9.96	-25.01
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CCCNC(=O)CCCC(=O)N1CCC[N@H+](CC(=O)[O-])CC1	REAL300004512174	1	49	0.0	-43.18	371.40	6.97	-36.21
CCCNC(=O)CCCC(=O)N1CCC[N@@H+](CC(=O)[O-])CC1	REAL300004512174	1	49	0.0	-43.19	371.32	6.96	-36.23
CC(C)NC(=O)CCCC(=O)N1CCC[N@H+](CC(=O)[O-])CC1	REAL300004512175	1	49	0.0	-43.15	370.52	7.01	-36.14
CC(C)NC(=O)CCCC(=O)N1CCC[N@@H+](CC(=O)[O-])CC1	REAL300004512175	1	49	0.0	-43.13	370.45	7.00	-36.13
COC1=CC=CC=C1C(C)CC(=O)N1CCC[N@H+](CC(=O)[O-])CC1	REAL300004512177	1	50	0.0	-35.13	370.04	9.87	-25.26
COC1=CC=CC=C1C(C)CC(=O)N1CCC[N@@H+](CC(=O)[O-])CC1	REAL300004512177	1	50	0.0	-35.34	369.92	9.85	-25.49
CCOC1=CC=CC=C1C(CC(=O)N1CCC[N@H+](CC(=O)[O-])CC1)NC(C)=O	REAL300004512178	1	57	0.0	-35.61	426.48	8.61	-27.00
CCOC1=CC=CC=C1C(CC(=O)N1CCC[N@@H+](CC(=O)[O-])CC1)NC(C)=O	REAL300004512178	1	57	0.0	-35.52	426.58	8.60	-26.92
O=C([O-])C[N@@H+]1CCCN(C(=O)CC(C2=CC=CC=C2)C(F)(F)F)CC1	REAL300004512183	1	46	0.0	-33.74	357.63	10.67	-23.07
O=C([O-])C[N@H+]1CCCN(C(=O)CC(C2=CC=CC=C2)C(F)(F)F)CC1	REAL300004512183	1	46	0.0	-33.90	357.40	10.65	-23.25
O=C([O-])C[N@@H+]1CCCN(C(=O)CC2OCCC3=C2SC=C3)CC1	REAL300004512189	1	45	0.0	-34.68	348.95	9.24	-25.44
O=C([O-])C[N@H+]1CCCN(C(=O)CC2OCCC3=C2SC=C3)CC1	REAL300004512189	1	45	0.0	-38.94	348.21	9.24	-29.70
O=C([O-])C[N@@H+]1CCCN(C(=O)CC2OCCC3=CC=CC=C32)CC1	REAL300004512190	1	48	0.0	-35.75	355.75	10.15	-25.60
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O=C([O-])C[N@@H+]1CCCN(C(=O)CCCC2=CC=CS2)CC1	REAL300004512197	1	43	0.0	-35.37	340.37	9.92	-25.45
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COC1=CC=C(Br)C=C1C=CC(=O)N1CCC[N@H+](CC(=O)[O-])CC1	REAL300004512198	1	45	0.0	-35.74	364.90	9.65	-26.09
COC1=CC=C(Br)C=C1C=CC(=O)N1CCC[N@@H+](CC(=O)[O-])CC1	REAL300004512198	1	45	0.0	-35.59	364.79	9.69	-25.90
O=C([O-])C[N@@H+]1CCCN(C(=O)C=CC2=CC=C(Br)C=C2)CC1	REAL300004512199	1	41	0.0	-34.66	336.47	10.30	-24.36
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CCN(CC)C(=O)CCCC(=O)N1CCC[N@H+](CC(=O)[O-])CC1	REAL300004512220	1	52	0.0	-43.22	387.92	9.24	-33.98
CCN(CC)C(=O)CCCC(=O)N1CCC[N@@H+](CC(=O)[O-])CC1	REAL300004512220	1	52	0.0	-43.22	387.89	9.23	-33.99
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CC(CC(=O)N1CCC[N@H+](CC(=O)[O-])CC1)C1=CC=CC=C1F	REAL300004512231	1	46	0.0	-35.72	347.18	10.51	-25.21
CC(CC(=O)N1CCC[N@@H+](CC(=O)[O-])CC1)C1=CC=CC=C1F	REAL300004512231	1	46	0.0	-35.72	347.11	10.50	-25.22
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COC1=CC=CC=C1C(C)=CC(=O)N1CCC[N@@H+](CC(=O)[O-])CC1	REAL300004512233	1	48	0.0	-34.26	363.94	9.86	-24.40
CC1=C(C2=CC=CC=C2)OC(CCC(=O)N2CCC[N@H+](CC(=O)[O-])CC2)=N1	REAL300004512237	1	52	0.0	-40.44	404.14	9.07	-31.37
CC1=C(C2=CC=CC=C2)OC(CCC(=O)N2CCC[N@@H+](CC(=O)[O-])CC2)=N1	REAL300004512237	1	52	0.0	-37.16	405.34	9.13	-28.03
CC1=C(CC(=O)N2CCC[N@H+](CC(=O)[O-])CC2)C(=O)N2N=CC=C2N1	REAL300004512238	1	46	0.0	-52.18	355.40	7.45	-44.73
CC1=C(CC(=O)N2CCC[N@@H+](CC(=O)[O-])CC2)C(=O)N2N=CC=C2N1	REAL300004512238	1	46	0.0	-53.03	355.43	7.45	-45.58
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CC(C)OC1=CC=C(C=CC(=O)N2CCC[N@@H+](CC(=O)[O-])CC2)C=C1	REAL300004513382	1	51	0.0	-35.30	384.42	10.56	-24.74
CC1=CC=CC(C)=C1CC(=O)N1CCC[N@H+](CC(=O)[O-])CC1	REAL300004513394	1	46	0.0	-41.06	340.24	10.20	-30.86
CC1=CC=CC(C)=C1CC(=O)N1CCC[N@@H+](CC(=O)[O-])CC1	REAL300004513394	1	46	0.0	-35.41	341.33	10.27	-25.14
CCC(CC(=O)N1CCC[N@H+](CC(=O)[O-])CC1)C1=CC=C(OC)C=C1	REAL300004513409	1	53	0.0	-35.92	389.98	10.35	-25.57
CCC(CC(=O)N1CCC[N@@H+](CC(=O)[O-])CC1)C1=CC=C(OC)C=C1	REAL300004513409	1	53	0.0	-35.18	391.26	10.42	-24.76
CC1=NN(C)C(=O)C(C(=O)N2CCC[N@H+](CC(=O)[O-])CC2)=C1C	REAL300004513418	1	45	0.0	-44.02	344.43	6.61	-37.41
CC1=NN(C)C(=O)C(C(=O)N2CCC[N@@H+](CC(=O)[O-])CC2)=C1C	REAL300004513418	1	45	0.0	-42.98	342.94	6.59	-36.39
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O=C([O-])C[N@H+]1CCCN(C(=O)CC2=CC=C(F)C(F)=C2)CC1	REAL300004513423	1	40	0.0	-39.73	320.02	9.37	-30.36
CC1=CC(C)=C(CC(=O)N2CCC[N@H+](CC(=O)[O-])CC2)C(C)=C1	REAL300004513427	1	49	0.0	-35.55	362.71	10.91	-24.64
CC1=CC(C)=C(CC(=O)N2CCC[N@@H+](CC(=O)[O-])CC2)C(C)=C1	REAL300004513427	1	49	0.0	-35.53	362.74	10.93	-24.60
O=C([O-])C[N@@H+]1CCCN(C(=O)CC2=CC=CC3=CC=CN=C32)CC1	REAL300004513450	1	45	0.0	-36.56	347.25	9.76	-26.80
O=C([O-])C[N@H+]1CCCN(C(=O)CC2=CC=CC3=CC=CN=C32)CC1	REAL300004513450	1	45	0.0	-37.41	347.22	9.76	-27.65
O=C([O-])C[N@@H+]1CCCN(C(=O)C=CC2=CC=C(OCC3=CC=CN=C3)C=C2)CC1	REAL300004513467	1	54	0.0	-38.23	421.19	11.18	-27.05
O=C([O-])C[N@H+]1CCCN(C(=O)C=CC2=CC=C(OCC3=CC=CN=C3)C=C2)CC1	REAL300004513467	1	54	0.0	-38.55	421.27	11.18	-27.37
O=C([O-])C[N@@H+]1CCCN(C(=O)CCNS(=O)(=O)C=CC2=CC=CC=C2)CC1	REAL300004513473	1	52	0.0	-42.62	415.25	6.76	-35.86
O=C([O-])C[N@H+]1CCCN(C(=O)CCNS(=O)(=O)C=CC2=CC=CC=C2)CC1	REAL300004513473	1	52	0.0	-42.52	415.37	6.78	-35.74
O=C([O-])C[N@@H+]1CCCN(C(=O)CCNS(=O)(=O)C2=CC=CC=C2)CC1	REAL300004513476	1	48	0.0	-42.03	383.33	5.59	-36.44
O=C([O-])C[N@H+]1CCCN(C(=O)CCNS(=O)(=O)C2=CC=CC=C2)CC1	REAL300004513476	1	48	0.0	-42.17	383.46	5.60	-36.57
O=C([O-])C[N@@H+]1CCCN(C(=O)CC2OC3=CC=CC=C3NC2=O)CC1	REAL300004513483	1	46	0.0	-37.36	355.55	7.28	-30.08
O=C([O-])C[N@H+]1CCCN(C(=O)CC2OC3=CC=CC=C3NC2=O)CC1	REAL300004513483	1	46	0.0	-42.37	354.83	7.28	-35.09
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CC1=NOC(C)=C1C(C)CC(=O)N1CCC[N@@H+](CC(=O)[O-])CC1	REAL300004513488	1	48	0.0	-36.82	354.30	9.10	-27.72
CCOC1=C(Cl)C=CC=C1CC(=O)N1CCC[N@H+](CC(=O)[O-])CC1	REAL300004513497	1	47	0.0	-44.07	373.86	10.05	-34.02
CCOC1=C(Cl)C=CC=C1CC(=O)N1CCC[N@@H+](CC(=O)[O-])CC1	REAL300004513497	1	47	0.0	-36.83	374.96	10.12	-26.71
O=C([O-])C[N@@H+]1CCCN(C(=O)CC2CC(C3=CC=CC=C3)C2)CC1	REAL300004513498	1	50	0.0	-34.76	371.95	11.81	-22.95
O=C([O-])C[N@H+]1CCCN(C(=O)CC2CC(C3=CC=CC=C3)C2)CC1	REAL300004513498	1	50	0.0	-40.49	371.23	11.82	-28.67
COC1=CC=C(F)C=C1CC(=O)N1CCC[N@H+](CC(=O)[O-])CC1	REAL300004513507	1	44	0.0	-36.32	342.03	8.67	-27.65
COC1=CC=C(F)C=C1CC(=O)N1CCC[N@@H+](CC(=O)[O-])CC1	REAL300004513507	1	44	0.0	-35.83	341.90	8.65	-27.18
CC(CCC(=O)N1CCC[N@H+](CC(=O)[O-])CC1)C1=CC=CC=C1	REAL300004513511	1	49	0.0	-35.25	364.49	11.19	-24.06
CC(CCC(=O)N1CCC[N@@H+](CC(=O)[O-])CC1)C1=CC=CC=C1	REAL300004513511	1	49	0.0	-35.24	364.42	11.17	-24.07
CCC1=CC=CC=C1CC(=O)N1CCC[N@H+](CC(=O)[O-])CC1	REAL300004513514	1	46	0.0	-34.91	342.90	10.37	-24.54
CCC1=CC=CC=C1CC(=O)N1CCC[N@@H+](CC(=O)[O-])CC1	REAL300004513514	1	46	0.0	-34.80	342.90	10.37	-24.43
O=C([O-])C[N@@H+]1CCCN(C(=O)CC2=CNC3=CC=C(Cl)C=C23)CC1	REAL300004513518	1	44	0.0	-37.68	355.96	9.81	-27.87
O=C([O-])C[N@H+]1CCCN(C(=O)CC2=CNC3=CC=C(Cl)C=C23)CC1	REAL300004513518	1	44	0.0	-43.93	354.87	9.75	-34.18
O=C([O-])C[N@@H+]1CCCN(C(=O)CCCC2CCOCC2)CC1	REAL300004513522	1	50	0.0	-34.49	362.06	8.60	-25.89
O=C([O-])C[N@H+]1CCCN(C(=O)CCCC2CCOCC2)CC1	REAL300004513522	1	50	0.0	-34.58	362.04	8.60	-25.98
COC1=CC=CC(CCC(=O)N2CCC[N@H+](CC(=O)[O-])CC2)=C1F	REAL300004513523	1	47	0.0	-37.15	363.47	9.40	-27.75
COC1=CC=CC(CCC(=O)N2CCC[N@@H+](CC(=O)[O-])CC2)=C1F	REAL300004513523	1	47	0.0	-37.16	363.41	9.38	-27.78
CC1=CC(C=CC(=O)N2CCC[N@H+](CC(=O)[O-])CC2)=CC(C)=C1	REAL300004513524	1	47	0.0	-34.37	358.34	11.06	-23.31
CC1=CC(C=CC(=O)N2CCC[N@@H+](CC(=O)[O-])CC2)=CC(C)=C1	REAL300004513524	1	47	0.0	-34.02	357.95	11.02	-23.00
CC1(C)CCCCC1CC(=O)N1CCC[N@H+](CC(=O)[O-])CC1	REAL300004513526	1	52	0.0	-38.19	352.67	10.05	-28.14
CC1(C)CCCCC1CC(=O)N1CCC[N@@H+](CC(=O)[O-])CC1	REAL300004513526	1	52	0.0	-32.58	353.79	10.13	-22.45
COCC1=CC=CC(CC(=O)N2CCC[N@H+](CC(=O)[O-])CC2)=C1	REAL300004513527	1	47	0.0	-36.56	362.38	8.97	-27.59
COCC1=CC=CC(CC(=O)N2CCC[N@@H+](CC(=O)[O-])CC2)=C1	REAL300004513527	1	47	0.0	-36.40	362.30	8.96	-27.44
CC(C)(CC(=O)N1CCC[N@H+](CC(=O)[O-])CC1)C(F)(F)F	REAL300004513530	1	42	0.0	-33.13	315.36	8.39	-24.74
CC(C)(CC(=O)N1CCC[N@@H+](CC(=O)[O-])CC1)C(F)(F)F	REAL300004513530	1	42	0.0	-33.12	315.36	8.39	-24.73
COC1=CC=C(CCCC(=O)N2CCC[N@H+](CC(=O)[O-])CC2)C(OC)=C1	REAL300004513532	1	54	0.0	-37.89	408.01	9.50	-28.39
COC1=CC=C(CCCC(=O)N2CCC[N@@H+](CC(=O)[O-])CC2)C(OC)=C1	REAL300004513532	1	54	0.0	-37.80	407.88	9.47	-28.33
CC1=CC=C(CC(=O)N2CCC[N@H+](CC(=O)[O-])CC2)C=C1Br	REAL300004513539	1	43	0.0	-41.10	345.64	10.36	-30.74
CC1=CC=C(CC(=O)N2CCC[N@@H+](CC(=O)[O-])CC2)C=C1Br	REAL300004513539	1	43	0.0	-36.09	346.74	10.42	-25.67
O=C([O-])C[N@@H+]1CCCN(C(=O)CCCC2=CC=CC(C(F)(F)F)=C2)CC1	REAL300004513542	1	49	0.0	-36.91	389.20	11.85	-25.06
O=C([O-])C[N@H+]1CCCN(C(=O)CCCC2=CC=CC(C(F)(F)F)=C2)CC1	REAL300004513542	1	49	0.0	-36.98	389.17	11.84	-25.14
O=C([O-])C[N@@H+]1CCCN(C(=O)CCCC2=CC(F)=CC=C2F)CC1	REAL300004513543	1	46	0.0	-36.10	362.11	10.93	-25.17
O=C([O-])C[N@H+]1CCCN(C(=O)CCCC2=CC(F)=CC=C2F)CC1	REAL300004513543	1	46	0.0	-36.03	362.19	10.94	-25.09
CCCOC1=CC=CC(CC(=O)N2CCC[N@H+](CC(=O)[O-])CC2)=C1	REAL300004513547	1	50	0.0	-36.56	380.17	10.27	-26.29
CCCOC1=CC=CC(CC(=O)N2CCC[N@@H+](CC(=O)[O-])CC2)=C1	REAL300004513547	1	50	0.0	-36.55	380.10	10.26	-26.29
O=C([O-])C[N@@H+]1CCCN(C(=O)CC2=CC=CC(OCC(F)(F)F)=C2)CC1	REAL300004513548	1	47	0.0	-38.07	378.18	9.92	-28.15
O=C([O-])C[N@H+]1CCCN(C(=O)CC2=CC=CC(OCC(F)(F)F)=C2)CC1	REAL300004513548	1	47	0.0	-38.04	378.25	9.94	-28.10
CC(C)CC1=CC=C(CCC(=O)N2CCC[N@H+](CC(=O)[O-])CC2)C=C1	REAL300004513549	1	55	0.0	-33.25	409.78	12.73	-20.52
CC(C)CC1=CC=C(CCC(=O)N2CCC[N@@H+](CC(=O)[O-])CC2)C=C1	REAL300004513549	1	55	0.0	-33.25	409.79	12.73	-20.52
CCC(C)(C)C1CCC(CC(=O)N2CCC[N@H+](CC(=O)[O-])CC2)CC1	REAL300004513563	1	61	0.0	-32.51	403.07	11.77	-20.74
CCC(C)(C)C1CCC(CC(=O)N2CCC[N@@H+](CC(=O)[O-])CC2)CC1	REAL300004513563	1	61	0.0	-32.73	403.08	11.77	-20.96
O=C([O-])C[N@@H+]1CCCN(C(=O)CC2=CC=C(F)C=C2Cl)CC1	REAL300004513585	1	40	0.0	-35.80	327.88	9.74	-26.06
O=C([O-])C[N@H+]1CCCN(C(=O)CC2=CC=C(F)C=C2Cl)CC1	REAL300004513585	1	40	0.0	-35.89	327.63	9.74	-26.15
O=C([O-])C[N@@H+]1CCCN(C(=O)CC2=CC=CC(OC(F)(F)F)=C2)CC1	REAL300004513586	1	44	0.0	-36.92	353.25	9.03	-27.89
O=C([O-])C[N@H+]1CCCN(C(=O)CC2=CC=CC(OC(F)(F)F)=C2)CC1	REAL300004513586	1	44	0.0	-36.95	353.22	9.03	-27.92
O=C([O-])C[N@@H+]1CCCN(C(=O)CC2=CC(F)=CC=C2Br)CC1	REAL300004513587	1	40	0.0	-34.47	331.86	9.82	-24.65
O=C([O-])C[N@H+]1CCCN(C(=O)CC2=CC(F)=CC=C2Br)CC1	REAL300004513587	1	40	0.0	-34.46	331.34	9.78	-24.68
CCC1=CC=C(C=CC(=O)N2CCC[N@H+](CC(=O)[O-])CC2)O1	REAL300004513591	1	44	0.0	-34.15	341.11	9.45	-24.70
CCC1=CC=C(C=CC(=O)N2CCC[N@@H+](CC(=O)[O-])CC2)O1	REAL300004513591	1	44	0.0	-34.14	341.15	9.48	-24.66
CC(=O)NC1=CC=CC(CC(=O)N2CCC[N@H+](CC(=O)[O-])CC2)=C1	REAL300004513594	1	47	0.0	-42.39	363.38	8.15	-34.24
CC(=O)NC1=CC=CC(CC(=O)N2CCC[N@@H+](CC(=O)[O-])CC2)=C1	REAL300004513594	1	47	0.0	-42.51	363.37	8.13	-34.38
O=C([O-])C[N@@H+]1CCCN(C(=O)CC2=CC=C(N3C=NN=C3)C=C2)CC1	REAL300004513613	1	46	0.0	-43.86	358.17	12.21	-31.65
O=C([O-])C[N@H+]1CCCN(C(=O)CC2=CC=C(N3C=NN=C3)C=C2)CC1	REAL300004513613	1	46	0.0	-43.87	358.24	12.22	-31.65
O=C([O-])C[N@@H+]1CCCN(C(=O)CCC2=CC=CC(OC(F)F)=C2)CC1	REAL300004513614	1	47	0.0	-36.86	367.90	9.62	-27.24
O=C([O-])C[N@H+]1CCCN(C(=O)CCC2=CC=CC(OC(F)F)=C2)CC1	REAL300004513614	1	47	0.0	-37.00	367.97	9.64	-27.36
CC1=CSC(CCCC(=O)N2CCC[N@H+](CC(=O)[O-])CC2)=N1	REAL300004513616	1	45	0.0	-37.82	356.72	8.53	-29.29
CC1=CSC(CCCC(=O)N2CCC[N@@H+](CC(=O)[O-])CC2)=N1	REAL300004513616	1	45	0.0	-37.77	356.73	8.53	-29.24
CSC1=CC=C(CCCC(=O)N2CCC[N@H+](CC(=O)[O-])CC2)C=C1	REAL300004513630	1	50	0.0	-36.92	390.43	11.86	-25.06
CSC1=CC=C(CCCC(=O)N2CCC[N@@H+](CC(=O)[O-])CC2)C=C1	REAL300004513630	1	50	0.0	-36.98	390.35	11.85	-25.13
O=C([O-])C[N@@H+]1CCCN(C(=O)CC2=CC=C3OCCCC3=C2)CC1	REAL300004513633	1	48	0.0	-37.67	360.95	9.86	-27.81
O=C([O-])C[N@H+]1CCCN(C(=O)CC2=CC=C3OCCCC3=C2)CC1	REAL300004513633	1	48	0.0	-37.58	360.92	9.86	-27.72
CCCC1=CC=C(CCCC(=O)N2CCC[N@H+](CC(=O)[O-])CC2)C=C1	REAL300004513640	1	55	0.0	-35.13	414.60	13.06	-22.07
CCCC1=CC=C(CCCC(=O)N2CCC[N@@H+](CC(=O)[O-])CC2)C=C1	REAL300004513640	1	55	0.0	-35.12	414.52	13.05	-22.07
O=C([O-])C[N@@H+]1CCCN(C(=O)CC2=CC=CC(CC(F)(F)F)=C2)CC1	REAL300004513642	1	46	0.0	-36.39	368.23	11.01	-25.38
O=C([O-])C[N@H+]1CCCN(C(=O)CC2=CC=CC(CC(F)(F)F)=C2)CC1	REAL300004513642	1	46	0.0	-37.04	368.31	11.04	-26.00
CC1(CC(=O)N2CCC[N@H+](CC(=O)[O-])CC2)CC1(F)Cl	REAL300004513645	1	40	0.0	-33.33	317.82	8.80	-24.53
CC1(CC(=O)N2CCC[N@@H+](CC(=O)[O-])CC2)CC1(F)Cl	REAL300004513645	1	40	0.0	-33.57	317.62	8.79	-24.78
O=C([O-])C[N@@H+]1CCCN(C(=O)C=CC2CCCCCC2)CC1	REAL300004513657	1	50	0.0	-32.95	354.40	10.50	-22.45
O=C([O-])C[N@H+]1CCCN(C(=O)C=CC2CCCCCC2)CC1	REAL300004513657	1	50	0.0	-32.95	354.34	10.47	-22.48
COCCOC1=CC=C(CC(=O)N2CCC[N@H+](CC(=O)[O-])CC2)C=C1	REAL300004513665	1	51	0.0	-38.87	392.29	8.75	-30.12
COCCOC1=CC=C(CC(=O)N2CCC[N@@H+](CC(=O)[O-])CC2)C=C1	REAL300004513665	1	51	0.0	-38.95	392.22	8.73	-30.22
O=C([O-])C[N@@H+]1CCCN(C(=O)CCCC2=CC=C3CCCCC3=C2)CC1	REAL300004513672	1	56	0.0	-35.52	412.84	13.32	-22.20
O=C([O-])C[N@H+]1CCCN(C(=O)CCCC2=CC=C3CCCCC3=C2)CC1	REAL300004513672	1	56	0.0	-35.48	412.91	13.33	-22.15
O=C([O-])C[N@@H+]1CCCN(C(=O)CCC2=CC=C3OC(F)(F)OC3=C2)CC1	REAL300004513679	1	46	0.0	-37.93	368.19	9.14	-28.79
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CC1=NN(C(C)CC(=O)N2CCC[N@@H+](CC(=O)[O-])CC2)C=C1	REAL300004514365	1	46	0.0	-36.88	346.16	8.26	-28.62
CC(C)(CC(=O)N1CCC[N@H+](CC(=O)[O-])CC1)CC1=CC=C(Cl)C=C1	REAL300004514369	1	52	0.0	-35.05	389.72	12.06	-22.99
CC(C)(CC(=O)N1CCC[N@@H+](CC(=O)[O-])CC1)CC1=CC=C(Cl)C=C1	REAL300004514369	1	52	0.0	-34.99	389.73	12.06	-22.93
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CC(C)C1CC(CC(=O)N2CCC[N@H+](CC(=O)[O-])CC2)CCO1	REAL300004514382	1	53	0.0	-39.29	368.59	9.09	-30.20
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CCC1CC(CC(=O)N2CCC[N@@H+](CC(=O)[O-])CC2)CCO1	REAL300004514383	1	50	0.0	-34.09	360.05	8.71	-25.38
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CN(CC1CCC[N@H+](C)C1)C(=O)C1=CC(C(=O)[O-])=CC([N+](=O)[O-])=C1	REAL300004516963	0	45	0.0	-65.67	353.22	9.57	-56.10
CN(CC1CCC[N@@H+](C)C1)C(=O)C1=CC(C(=O)[O-])=CC([N+](=O)[O-])=C1	REAL300004516963	1	45	0.0	-65.67	353.22	9.57	-56.10
CC1=C(C(=O)[O-])C=NN1C1=CC=C(C(=O)N(C)CC2CCC[N@H+](C)C2)C=C1	REAL300004516964	0	53	0.0	-80.04	394.64	10.06	-69.98
CC1=C(C(=O)[O-])C=NN1C1=CC=C(C(=O)N(C)CC2CCC[N@@H+](C)C2)C=C1	REAL300004516964	1	53	0.0	-80.04	394.64	10.06	-69.98
CN(CC1CCC[N@H+](C)C1)C(=O)C1=CC(C(=O)[O-])=NN1C1=CC=CC=C1	REAL300004516965	0	50	0.0	-77.97	383.05	10.05	-67.92
CN(CC1CCC[N@@H+](C)C1)C(=O)C1=CC(C(=O)[O-])=NN1C1=CC=CC=C1	REAL300004516965	1	50	0.0	-77.97	383.05	10.05	-67.92
CN(CC1CCC[N@H+](C)C1)C(=O)CCC1=CC=CC=C1C(=O)[O-]	REAL300004516966	0	49	0.0	-71.43	358.82	10.05	-61.38
CN(CC1CCC[N@@H+](C)C1)C(=O)CCC1=CC=CC=C1C(=O)[O-]	REAL300004516966	1	49	0.0	-71.43	358.82	10.05	-61.38
CC1=CC(C(=O)N(C)CC2CCC[N@H+](C)C2)=CC(C)=C1OCC(=O)[O-]	REAL300004516967	0	53	0.0	-75.53	395.62	10.30	-65.23
CC1=CC(C(=O)N(C)CC2CCC[N@@H+](C)C2)=CC(C)=C1OCC(=O)[O-]	REAL300004516967	1	53	0.0	-75.53	395.62	10.30	-65.23
CN(CC1CCC[N@H+](C)C1)C(=O)CC1=CC=CC(C(=O)[O-])=C1	REAL300004516968	0	46	0.0	-84.36	346.36	9.51	-74.85
CN(CC1CCC[N@@H+](C)C1)C(=O)CC1=CC=CC(C(=O)[O-])=C1	REAL300004516968	1	46	0.0	-84.36	346.36	9.51	-74.85
CN(CC1CCC[N@H+](C)C1)C(=O)C1=CC=C(C(=O)[O-])C=C1F	REAL300004516969	0	43	0.0	-70.73	335.08	9.00	-61.73
CN(CC1CCC[N@@H+](C)C1)C(=O)C1=CC=C(C(=O)[O-])C=C1F	REAL300004516969	1	43	0.0	-70.73	335.08	9.00	-61.73
CN(CC1CCC[N@H+](C)C1)C(=O)CC1=CC=C(C(=O)[O-])C=C1	REAL300004516970	0	46	0.0	-83.28	354.24	9.96	-73.32
CN(CC1CCC[N@@H+](C)C1)C(=O)CC1=CC=C(C(=O)[O-])C=C1	REAL300004516970	1	46	0.0	-83.28	354.24	9.96	-73.32
CC1=NC(C(=O)N(C)CC2CCC[N@H+](C)C2)=CC=C1C(=O)[O-]	REAL300004516971	0	45	0.0	-67.25	344.53	8.74	-58.51
CC1=NC(C(=O)N(C)CC2CCC[N@@H+](C)C2)=CC=C1C(=O)[O-]	REAL300004516971	1	45	0.0	-67.25	344.53	8.74	-58.51
CN(CC1CCC[N@H+](C)C1)C(=O)C1=CC(Br)=CC(C(=O)[O-])=C1	REAL300004516972	0	43	0.0	-71.36	349.38	9.52	-61.84
CN(CC1CCC[N@@H+](C)C1)C(=O)C1=CC(Br)=CC(C(=O)[O-])=C1	REAL300004516972	1	43	0.0	-71.36	349.38	9.52	-61.84
CN(CC1CCC[N@H+](C)C1)C(=O)C1=CC=CC(CC(=O)[O-])=C1	REAL300004516973	0	46	0.0	-80.44	341.86	9.27	-71.17
CN(CC1CCC[N@@H+](C)C1)C(=O)C1=CC=CC(CC(=O)[O-])=C1	REAL300004516973	1	46	0.0	-80.44	341.86	9.27	-71.17
CN(CC1CCC[N@H+](C)C1)C(=O)C1=CC=CC=C1C1=CC=CC=C1C(=O)[O-]	REAL300004516974	0	53	0.0	-68.28	385.60	11.62	-56.66
CN(CC1CCC[N@@H+](C)C1)C(=O)C1=CC=CC=C1C1=CC=CC=C1C(=O)[O-]	REAL300004516974	1	53	0.0	-68.28	385.60	11.62	-56.66
CC1=COC(CC(=O)[O-])=C1C(=O)N(C)CC1CCC[N@H+](C)C1	REAL300004516975	0	46	0.0	-64.14	354.39	8.65	-55.49
CC1=COC(CC(=O)[O-])=C1C(=O)N(C)CC1CCC[N@@H+](C)C1	REAL300004516975	1	46	0.0	-64.14	354.39	8.65	-55.49
CN(CC1CCC[N@H+](C)C1)C(=O)CC1CCC(C(=O)[O-])CC1	REAL300004516976	0	52	0.0	-68.88	358.14	9.51	-59.37
CN(CC1CCC[N@@H+](C)C1)C(=O)CC1CCC(C(=O)[O-])CC1	REAL300004516976	1	52	0.0	-68.88	358.14	9.51	-59.37
CN(CC1CCC[N@H+](C)C1)C(=O)C12CCC(C(=O)[O-])(CC1)C2	REAL300004516977	0	50	0.0	-81.96	354.38	9.34	-72.62
CN(CC1CCC[N@@H+](C)C1)C(=O)C12CCC(C(=O)[O-])(CC1)C2	REAL300004516977	1	50	0.0	-81.96	354.38	9.34	-72.62
CN(CC1CCC[N@H+](C)C1)C(=O)C12CCC(C(=O)[O-])(CC1)CC2	REAL300004516978	0	53	0.0	-77.27	363.57	9.60	-67.67
CN(CC1CCC[N@@H+](C)C1)C(=O)C12CCC(C(=O)[O-])(CC1)CC2	REAL300004516978	1	53	0.0	-77.27	363.57	9.60	-67.67
CN(CC1CCC[N@H+](C)C1)C(=O)C1=CC=NC2=C(C(=O)[O-])C=NN21	REAL300004516979	0	45	0.0	-85.20	358.63	7.99	-77.21
CN(CC1CCC[N@@H+](C)C1)C(=O)C1=CC=NC2=C(C(=O)[O-])C=NN21	REAL300004516979	1	45	0.0	-85.20	358.63	7.99	-77.21
CN(CC1CCC[N@H+](C)C1)C(=O)C1=C(CC(=O)[O-])C2=CC=CC=C2N1	REAL300004516980	0	50	0.0	-70.44	386.78	9.66	-60.78
CN(CC1CCC[N@@H+](C)C1)C(=O)C1=C(CC(=O)[O-])C2=CC=CC=C2N1	REAL300004516980	1	50	0.0	-70.44	386.78	9.66	-60.78
CN(CC1CCC[N@H+](C)C1)C(=O)CC1CCCC2=CC=C(C(=O)[O-])C=C21	REAL300004516981	0	56	0.0	-74.56	409.09	12.20	-62.36
CN(CC1CCC[N@@H+](C)C1)C(=O)CC1CCCC2=CC=C(C(=O)[O-])C=C21	REAL300004516981	1	56	0.0	-74.56	409.09	12.20	-62.36
CN(CC1CCC[N@H+](C)C1)C(=O)C1=CC=C(C=CC(=O)[O-])O1	REAL300004516982	0	44	0.0	-68.49	347.02	8.94	-59.55
CN(CC1CCC[N@@H+](C)C1)C(=O)C1=CC=C(C=CC(=O)[O-])O1	REAL300004516982	1	44	0.0	-68.49	347.02	8.94	-59.55
CN(CC1CCC[N@H+](C)C1)C(=O)C1(C(=O)[O-])CC2(CCC2)C1	REAL300004516983	0	50	0.0	-61.48	358.89	9.51	-51.97
CN(CC1CCC[N@@H+](C)C1)C(=O)C1(C(=O)[O-])CC2(CCC2)C1	REAL300004516983	1	50	0.0	-61.48	358.89	9.51	-51.97
CN(CC1CCC[N@H+](C)C1)C(=O)C1=CC=C(OCC(=O)[O-])C=C1	REAL300004516984	0	47	0.0	-72.10	357.59	9.19	-62.91
CN(CC1CCC[N@@H+](C)C1)C(=O)C1=CC=C(OCC(=O)[O-])C=C1	REAL300004516984	1	47	0.0	-72.10	357.59	9.19	-62.91
CN(CC1CCC[N@H+](C)C1)C(=O)C1CC(C(=O)[O-])=NN1C1=CC=CC=C1	REAL300004516985	0	52	0.0	-83.37	397.17	9.80	-73.57
CN(CC1CCC[N@@H+](C)C1)C(=O)C1CC(C(=O)[O-])=NN1C1=CC=CC=C1	REAL300004516985	1	52	0.0	-83.37	397.17	9.80	-73.57
CN(CC1CCC[N@H+](C)C1)C(=O)C1=CC=C(CC(=O)[O-])C=C1	REAL300004516986	0	46	0.0	-68.43	348.74	9.69	-58.74
CN(CC1CCC[N@@H+](C)C1)C(=O)C1=CC=C(CC(=O)[O-])C=C1	REAL300004516986	1	46	0.0	-68.43	348.74	9.69	-58.74
CN(CC1CCC[N@H+](C)C1)C(=O)C1=CC=C(C=CC(=O)[O-])C=C1	REAL300004516987	0	47	0.0	-75.60	358.69	10.20	-65.40
CN(CC1CCC[N@@H+](C)C1)C(=O)C1=CC=C(C=CC(=O)[O-])C=C1	REAL300004516987	1	47	0.0	-75.60	358.69	10.20	-65.40
CN(CC1CCC[N@H+](C)C1)C(=O)C=CC1=CC(C(=O)[O-])=CO1	REAL300004516988	0	44	0.0	-73.17	340.66	8.29	-64.88
CN(CC1CCC[N@@H+](C)C1)C(=O)C=CC1=CC(C(=O)[O-])=CO1	REAL300004516988	1	44	0.0	-73.17	340.66	8.29	-64.88
CN(CC1CCC[N@H+](C)C1)C(=O)C1=CC=CC=C1CCC(=O)[O-]	REAL300004516989	0	49	0.0	-68.24	366.04	10.41	-57.83
CN(CC1CCC[N@@H+](C)C1)C(=O)C1=CC=CC=C1CCC(=O)[O-]	REAL300004516989	1	49	0.0	-68.24	366.04	10.41	-57.83
CN(CC1CCC[N@H+](C)C1)C(=O)COCC1=C(C(=O)[O-])N=CO1	REAL300004516990	0	46	0.0	-79.17	355.12	4.62	-74.55
CN(CC1CCC[N@@H+](C)C1)C(=O)COCC1=C(C(=O)[O-])N=CO1	REAL300004516990	1	46	0.0	-79.17	355.12	4.62	-74.55
CN(CC1CCC[N@H+](C)C1)C(=O)C=CC1=CC=C(C(=O)[O-])O1	REAL300004516991	0	44	0.0	-71.56	342.23	8.65	-62.91
CN(CC1CCC[N@@H+](C)C1)C(=O)C=CC1=CC=C(C(=O)[O-])O1	REAL300004516991	1	44	0.0	-71.56	342.23	8.65	-62.91
CC1=CC=C(C(=O)N(C)CC2CCC[N@H+](C)C2)C=C1C(=O)[O-]	REAL300004516992	0	46	0.0	-79.54	344.67	9.47	-70.07
CC1=CC=C(C(=O)N(C)CC2CCC[N@@H+](C)C2)C=C1C(=O)[O-]	REAL300004516992	1	46	0.0	-79.54	344.67	9.47	-70.07
CC1=NC=C(C(=O)[O-])C=C1C(=O)N(C)CC1CCC[N@H+](C)C1	REAL300004516993	0	45	0.0	-67.97	333.24	7.34	-60.63
CC1=NC=C(C(=O)[O-])C=C1C(=O)N(C)CC1CCC[N@@H+](C)C1	REAL300004516993	1	45	0.0	-67.97	333.24	7.34	-60.63
CN(CC1CCC[N@H+](C)C1)C(=O)CCCN1C=CC(C(=O)[O-])=N1	REAL300004516994	0	49	0.0	-92.29	379.27	8.82	-83.47
CN(CC1CCC[N@@H+](C)C1)C(=O)CCCN1C=CC(C(=O)[O-])=N1	REAL300004516994	1	49	0.0	-92.29	379.27	8.82	-83.47
CN(CC1CCC[N@H+](C)C1)C(=O)[C@H]1CC[C@@H](CCC(=O)[O-])O1	REAL300004516995	0	50	0.0	-81.58	370.20	8.98	-72.60
CN(CC1CCC[N@@H+](C)C1)C(=O)[C@H]1CC[C@@H](CCC(=O)[O-])O1	REAL300004516995	1	50	0.0	-81.58	370.20	8.98	-72.60
CN(CC1CCC[N@H+](C)C1)C(=O)CC[C@@H]1C[C@H](C(=O)[O-])CO1	REAL300004516996	0	50	0.0	-72.76	363.87	7.64	-65.12
CN(CC1CCC[N@@H+](C)C1)C(=O)CC[C@@H]1C[C@H](C(=O)[O-])CO1	REAL300004516996	1	50	0.0	-72.76	363.87	7.64	-65.12
CN(CC1CCC[N@H+](C)C1)C(=O)[C@@H]1C2C=CC(CC2)[C@@H]1C(=O)[O-]	REAL300004516997	0	51	0.0	-82.83	338.19	9.59	-73.24
CN(CC1CCC[N@@H+](C)C1)C(=O)[C@@H]1C2C=CC(CC2)[C@@H]1C(=O)[O-]	REAL300004516997	1	51	0.0	-82.83	338.19	9.59	-73.24
CN(CC1CCC[N@H+](C)C1)C(=O)C1(C(=O)[O-])CC1C1=CC=CC=C1	REAL300004516999	0	50	0.0	-74.31	364.68	10.30	-64.01
CN(CC1CCC[N@@H+](C)C1)C(=O)C1(C(=O)[O-])CC1C1=CC=CC=C1	REAL300004516999	1	50	0.0	-74.31	364.68	10.30	-64.01
CN(CC1CCC[N@H+](C)C1)C(=O)C1=C(CC(=O)[O-])C2=CC=CC=C2N1	REAL300004517000	0	50	0.0	-70.44	386.78	9.66	-60.78
CN(CC1CCC[N@@H+](C)C1)C(=O)C1=C(CC(=O)[O-])C2=CC=CC=C2N1	REAL300004517000	1	50	0.0	-70.44	386.78	9.66	-60.78
CN(CC1CCC[N@H+](C)C1)C(=O)CN1C=C(C(=O)[O-])C2=CC=CC=C21	REAL300004517001	0	50	0.0	-90.26	387.61	11.35	-78.91
CN(CC1CCC[N@@H+](C)C1)C(=O)CN1C=C(C(=O)[O-])C2=CC=CC=C21	REAL300004517001	1	50	0.0	-85.93	387.98	11.38	-74.55
CC1=CC=C(C(=O)[O-])C=C1C(=O)N(C)CC1CCC[N@H+](C)C1	REAL300004517002	0	46	0.0	-70.18	347.12	9.57	-60.61
CC1=CC=C(C(=O)[O-])C=C1C(=O)N(C)CC1CCC[N@@H+](C)C1	REAL300004517002	1	46	0.0	-71.58	347.55	9.57	-62.01
CC1=C(C(=O)[O-])C=NC=C1C(=O)N(C)CC1CCC[N@H+](C)C1	REAL300004517003	0	45	0.0	-74.45	335.43	7.57	-66.88
CC1=C(C(=O)[O-])C=NC=C1C(=O)N(C)CC1CCC[N@@H+](C)C1	REAL300004517003	1	45	0.0	-75.26	328.72	7.20	-68.06
CC1=CC(C(=O)[O-])=CC=C1C(=O)N(C)CC1CCC[N@H+](C)C1	REAL300004517004	0	46	0.0	-76.53	345.61	9.55	-66.98
CC1=CC(C(=O)[O-])=CC=C1C(=O)N(C)CC1CCC[N@@H+](C)C1	REAL300004517004	1	46	0.0	-73.55	347.55	9.57	-63.98
CN(CC1CCC[N@H+](C)C1)C(=O)C1=CC=C(C(=O)[O-])C=C1Cl	REAL300004517005	0	43	0.0	-74.39	342.23	9.38	-65.01
CN(CC1CCC[N@@H+](C)C1)C(=O)C1=CC=C(C(=O)[O-])C=C1Cl	REAL300004517005	1	43	0.0	-70.08	343.54	9.42	-60.66
CN(CC1CCC[N@H+](C)C1)C(=O)C1CC2(CC(C(=O)[O-])C2)C1	REAL300004517006	0	50	0.0	-76.12	369.12	10.05	-66.07
CN(CC1CCC[N@@H+](C)C1)C(=O)C1CC2(CC(C(=O)[O-])C2)C1	REAL300004517006	1	50	0.0	-77.22	362.45	9.68	-67.54
COC1=CC(C(=O)[O-])=NC(C(=O)N(C)CC2CCC[N@H+](C)C2)=C1	REAL300004517007	0	46	0.0	-64.07	354.01	7.44	-56.63
COC1=CC(C(=O)[O-])=NC(C(=O)N(C)CC2CCC[N@@H+](C)C2)=C1	REAL300004517007	1	46	0.0	-64.97	346.35	7.02	-57.95
CN(CC1CCC[N@H+](C)C1)C(=O)C1=CC=C(CCC(=O)[O-])C=C1	REAL300004517008	0	49	0.0	-74.44	369.08	10.48	-63.96
CN(CC1CCC[N@@H+](C)C1)C(=O)C1=CC=C(CCC(=O)[O-])C=C1	REAL300004517008	1	49	0.0	-71.03	370.14	10.49	-60.54
CN(CC1CCC[N@H+](C)C1)C(=O)C1CC2(C1)C(C(=O)[O-])C2(F)F	REAL300004517009	0	47	0.0	-71.35	361.93	9.69	-61.66
CN(CC1CCC[N@@H+](C)C1)C(=O)C1CC2(C1)C(C(=O)[O-])C2(F)F	REAL300004517009	1	47	0.0	-68.75	363.24	9.75	-59.00
CC1=C(C(=O)N(C)CC2CCC[N@H+](C)C2)C=C(C(=O)[O-])S1	REAL300004517010	0	43	0.0	-70.08	326.19	8.32	-61.76
CC1=C(C(=O)N(C)CC2CCC[N@@H+](C)C2)C=C(C(=O)[O-])S1	REAL300004517010	1	43	0.0	-70.13	329.94	8.37	-61.76
CN(CC1CCC[N@H+](C)C1)C(=O)C1=CC2=C(SC(C(=O)[O-])=C2)S1	REAL300004517011	0	43	0.0	-81.05	354.05	9.33	-71.72
CN(CC1CCC[N@@H+](C)C1)C(=O)C1=CC2=C(SC(C(=O)[O-])=C2)S1	REAL300004517011	1	43	0.0	-77.11	355.11	9.36	-67.75
COC1=CC(C(=O)[O-])=C(Cl)C(C(=O)N(C)CC2CCC[N@H+](C)C2)=C1	REAL300004517012	0	47	0.0	-77.61	367.49	8.55	-69.06
COC1=CC(C(=O)[O-])=C(Cl)C(C(=O)N(C)CC2CCC[N@@H+](C)C2)=C1	REAL300004517012	1	47	0.0	-70.47	368.77	8.59	-61.88
CC1=C(C(=O)[O-])C=CC(F)=C1C(=O)N(C)CC1CCC[N@H+](C)C1	REAL300004517013	0	46	0.0	-69.92	353.45	9.51	-60.41
CC1=C(C(=O)[O-])C=CC(F)=C1C(=O)N(C)CC1CCC[N@@H+](C)C1	REAL300004517013	1	46	0.0	-64.51	354.26	9.54	-54.97
CN(CC1CCC[N@H+](C)C1)C(=O)C1=CC2=C(C(=O)[O-])C=CC=C2S1	REAL300004517014	0	46	0.0	-87.57	359.79	10.04	-77.53
CN(CC1CCC[N@@H+](C)C1)C(=O)C1=CC2=C(C(=O)[O-])C=CC=C2S1	REAL300004517014	1	46	0.0	-82.58	360.45	10.05	-72.53
CN(CC1CCC[N@H+](C)C1)C(=O)CCC1=CC=CN=C1C(=O)[O-]	REAL300004517015	0	48	0.0	-77.02	363.54	8.72	-68.30
CN(CC1CCC[N@@H+](C)C1)C(=O)CCC1=CC=CN=C1C(=O)[O-]	REAL300004517015	1	48	0.0	-77.19	363.66	8.74	-68.45
CN(CC1CCC[N@H+](C)C1)C(=O)/C=C/C1=CC=C(C(=O)[O-])C=C1	REAL300004517016	0	47	0.0	-78.46	363.28	10.45	-68.01
CN(CC1CCC[N@@H+](C)C1)C(=O)/C=C/C1=CC=C(C(=O)[O-])C=C1	REAL300004517016	1	47	0.0	-75.75	363.76	10.46	-65.29
CN(CC1CCC[N@H+](C)C1)C(=O)C1(C(=O)[O-])CC2(CCC2)C1	REAL300004517017	0	50	0.0	-63.05	356.55	9.43	-53.62
CN(CC1CCC[N@@H+](C)C1)C(=O)C1(C(=O)[O-])CC2(CCC2)C1	REAL300004517017	1	50	0.0	-61.48	358.89	9.51	-51.97
CN(CC1CCC[N@H+](C)C1)C(=O)C1=CC2=C(N1)C(C(=O)[O-])=CS2	REAL300004517018	0	44	0.0	-68.21	351.03	8.56	-59.65
CN(CC1CCC[N@@H+](C)C1)C(=O)C1=CC2=C(N1)C(C(=O)[O-])=CS2	REAL300004517018	1	44	0.0	-68.20	350.85	8.55	-59.65
CN(CC1CCC[N@H+](C)C1)C(=O)C1=CC2=C(C=C(C(=O)[O-])S2)N1	REAL300004517019	0	44	0.0	-74.94	351.23	8.68	-66.26
CN(CC1CCC[N@@H+](C)C1)C(=O)C1=CC2=C(C=C(C(=O)[O-])S2)N1	REAL300004517019	1	44	0.0	-74.99	351.06	8.68	-66.31
CN(CC1CCC[N@H+](C)C1)C(=O)C1=CC2=C(N1)C(C(=O)[O-])=CO2	REAL300004517020	0	44	0.0	-71.29	341.64	7.68	-63.61
CN(CC1CCC[N@@H+](C)C1)C(=O)C1=CC2=C(N1)C(C(=O)[O-])=CO2	REAL300004517020	1	44	0.0	-69.11	342.19	7.70	-61.41
CC1=C(C(=O)[O-])C=CC=C1C(=O)N(C)CC1CCC[N@H+](C)C1	REAL300004517021	0	46	0.0	-77.95	338.46	9.36	-68.59
CC1=C(C(=O)[O-])C=CC=C1C(=O)N(C)CC1CCC[N@@H+](C)C1	REAL300004517021	1	46	0.0	-73.79	342.29	9.48	-64.31
CN(CC1CCC[N@H+](C)C1)C(=O)C=CC1=CC=C(C(=O)[O-])N=C1	REAL300004517022	0	46	0.0	-80.04	359.04	8.67	-71.37
CN(CC1CCC[N@@H+](C)C1)C(=O)C=CC1=CC=C(C(=O)[O-])N=C1	REAL300004517022	1	46	0.0	-78.38	351.92	8.26	-70.12
CN(CC1CCC[N@H+](C)C1)C(=O)[C@@H]1[C@H]2CC[C@H](O2)[C@@H]1C(=O)[O-]	REAL300004517023	0	48	0.0	-70.62	349.18	7.82	-62.80
CN(CC1CCC[N@@H+](C)C1)C(=O)[C@@H]1[C@H]2CC[C@H](O2)[C@@H]1C(=O)[O-]	REAL300004517023	1	48	0.0	-61.17	348.15	7.91	-53.26
CN(CC1CCC[N@H+](C)C1)C(=O)C1=CC=CC2=C(C(=O)[O-])C=CC=C12	REAL300004517024	0	49	0.0	-79.29	365.27	10.89	-68.40
CN(CC1CCC[N@@H+](C)C1)C(=O)C1=CC=CC2=C(C(=O)[O-])C=CC=C12	REAL300004517024	1	49	0.0	-81.72	358.57	10.57	-71.15
CC1=CC(C(=O)[O-])=CC=C1CC(=O)N(C)CC1CCC[N@H+](C)C1	REAL300004517025	0	49	0.0	-84.26	370.68	10.42	-73.84
CC1=CC(C(=O)[O-])=CC=C1CC(=O)N(C)CC1CCC[N@@H+](C)C1	REAL300004517025	1	49	0.0	-80.74	371.34	10.43	-70.31
CN(CC1CCC[N@H+](C)C1)C(=O)CC1=CC(C(=O)[O-])=CS1	REAL300004517026	0	43	0.0	-82.25	345.54	9.08	-73.17
CN(CC1CCC[N@@H+](C)C1)C(=O)CC1=CC(C(=O)[O-])=CS1	REAL300004517026	1	43	0.0	-79.62	345.78	9.10	-70.52
CN(CC1CCC[N@H+](C)C1)C(=O)CC1=CC=C(C(=O)[O-])C(F)=C1	REAL300004517027	0	46	0.0	-86.83	351.16	9.54	-77.29
CN(CC1CCC[N@@H+](C)C1)C(=O)CC1=CC=C(C(=O)[O-])C(F)=C1	REAL300004517027	1	46	0.0	-82.64	359.18	9.99	-72.65
CN(CC1CCC[N@H+](C)C1)C(=O)C1=C2CCCCC2=C(C(=O)[O-])S1	REAL300004517028	0	50	0.0	-75.02	373.16	10.35	-64.67
CN(CC1CCC[N@@H+](C)C1)C(=O)C1=C2CCCCC2=C(C(=O)[O-])S1	REAL300004517028	1	50	0.0	-72.89	374.18	10.32	-62.57
CN(CC1CCC[N@H+](C)C1)C(=O)C12CCC(C(=O)[O-])(CC1)CC2	REAL300004517029	0	53	0.0	-74.37	364.05	9.63	-64.74
CN(CC1CCC[N@@H+](C)C1)C(=O)C12CCC(C(=O)[O-])(CC1)CC2	REAL300004517029	1	53	0.0	-77.27	363.57	9.60	-67.67
O=C([O-])C1CCC[N@H+](CC(=O)NCC2=CC=C(N3CCCC3)C=C2)C1	REAL300004517108	0	52	0.0	-48.70	394.55	7.93	-40.77
O=C([O-])C1CCC[N@@H+](CC(=O)NCC2=CC=C(N3CCCC3)C=C2)C1	REAL300004517108	1	52	0.0	-47.12	388.34	7.91	-39.21
O=C([O-])C1CCC[N@H+](CC(=O)NC2=CC=C(N3CCCCC3)C=N2)C1	REAL300004517238	1	51	0.0	-52.18	380.60	8.23	-43.95
O=C([O-])C1CCC[N@@H+](CC(=O)NC2=CC=C(N3CCCCC3)C=N2)C1	REAL300004517238	1	51	0.0	-51.38	379.40	8.20	-43.18
CN1CCC2=CC=C(NC(=O)C[N@@H+]3CCCC(C(=O)[O-])C3)C=C21	REAL300004517346	0	46	0.0	-48.07	342.89	6.68	-41.39
CN1CCC2=CC=C(NC(=O)C[N@H+]3CCCC(C(=O)[O-])C3)C=C21	REAL300004517346	1	46	0.0	-50.26	343.68	7.11	-43.15
COCCN(CC1=CC=CC=N1)C(=O)C[N@@H+]1CCCC(C(=O)[O-])C1	REAL300004517502	0	49	0.0	-42.44	370.05	7.57	-34.87
COCCN(CC1=CC=CC=N1)C(=O)C[N@H+]1CCCC(C(=O)[O-])C1	REAL300004517502	1	49	0.0	-52.18	375.02	7.73	-44.45
CC(C)CN(C(=O)C[N@@H+]1CCCC(C(=O)[O-])C1)C1CCCC1	REAL300004517584	0	52	0.0	-44.70	366.67	10.20	-34.50
CC(C)CN(C(=O)C[N@H+]1CCCC(C(=O)[O-])C1)C1CCCC1	REAL300004517584	1	52	0.0	-45.68	358.36	10.06	-35.62
O=C([O-])C1CCC[N@H+](CC(=O)N(CC2=CC=CC(F)=C2)C2CCCC2)C1	REAL300004517681	0	53	0.0	-44.90	382.41	11.81	-33.09
O=C([O-])C1CCC[N@@H+](CC(=O)N(CC2=CC=CC(F)=C2)C2CCCC2)C1	REAL300004517681	1	53	0.0	-43.39	389.09	11.75	-31.64
CC[NH+](CC)CCN(CC(C)C)C(=O)C1=CC=C(C(=O)[O-])C=C1	REAL300004517721	0	51	0.0	-71.40	373.77	10.53	-60.87
CC[NH+](CC)CCN(CC(C)C)C(=O)C1=CC=CC(OCC(=O)[O-])=C1	REAL300004517722	0	55	0.0	-71.72	404.57	10.57	-61.15
CC[NH+](CC)CCN(CC(C)C)C(=O)C1=CC=CC(C(=O)[O-])=C1	REAL300004517723	0	51	0.0	-91.53	373.88	10.46	-81.07
CC[NH+](CC)CCN(CC(C)C)C(=O)C1=CC=C(C(=O)[O-])S1	REAL300004517724	0	48	0.0	-73.20	363.35	9.43	-63.77
CC[NH+](CC)CCN(CC(C)C)C(=O)C1=CC=CC(C(=O)[O-])=N1	REAL300004517725	0	50	0.0	-32.55	367.02	10.13	-22.42
CCOC1=CC(C(=O)N(CC[NH+](CC)CC)CC(C)C)=CC=C1OCC(=O)[O-]	REAL300004517726	0	62	0.0	-76.66	455.59	11.26	-65.40
CC[NH+](CC)CCN(CC(C)C)C(=O)CCC1=CC=C(C(=O)[O-])C=C1	REAL300004517727	0	57	0.0	-76.43	424.80	12.37	-64.06
CC[NH+](CC)CCN(CC(C)C)C(=O)C1=CC=NC(C(=O)[O-])=C1	REAL300004517728	0	50	0.0	-91.53	369.28	8.65	-82.88
CC[NH+](CC)CCN(CC(C)C)C(=O)C=CC1=CC=C(C(=O)[O-])C=C1	REAL300004517729	0	55	0.0	-74.65	418.46	12.39	-62.26
CC[NH+](CC)CCN(CC(C)C)C(=O)C1=CC(C(=O)[O-])=CC([N+](=O)[O-])=C1	REAL300004517730	0	53	0.0	-79.26	408.29	11.37	-67.89
CC[NH+](CC)CCN(CC(C)C)C(=O)C1=CC(C(=O)[O-])=CC([N+](=O)[O-])=C1	REAL300004517731	0	53	0.0	-79.26	408.29	11.37	-67.89
CC[NH+](CC)CCN(CC(C)C)C(=O)C1=CC=C(C(=O)[O-])O1	REAL300004517732	0	48	0.0	-47.14	366.52	9.69	-37.45
CC[NH+](CC)CCN(CC(C)C)C(=O)CCC1=CC=CC=C1C(=O)[O-]	REAL300004517733	0	57	0.0	-71.69	415.85	12.10	-59.59
CC[NH+](CC)CCN(CC(C)C)C(=O)C1=CC(C)=C(OCC(=O)[O-])C(C)=C1	REAL300004517734	0	61	0.0	-79.57	451.71	12.42	-67.15
CC[NH+](CC)CCN(CC(C)C)C(=O)CC1=CC=CC(C(=O)[O-])=C1	REAL300004517735	0	54	0.0	-73.41	407.82	11.82	-61.59
CC[NH+](CC)CCN(CC(C)C)C(=O)C1CCCC(C(=O)[O-])C1	REAL300004517736	0	57	0.0	-91.24	386.98	10.45	-80.79
CC[NH+](CC)CCN(CC(C)C)C(=O)C1=CC=C(C(=O)[O-])N=C1	REAL300004517737	0	50	0.0	-73.50	372.53	8.76	-64.74
CC[NH+](CC)CCN(CC(C)C)C(=O)C1=CC=C(C(=O)[O-])C=N1	REAL300004517738	0	50	0.0	-65.45	373.12	10.14	-55.31
CC[NH+](CC)CCN(CC(C)C)C(=O)CC(C)(C)CC(=O)[O-]	REAL300004517739	0	56	0.0	-67.58	392.23	10.61	-56.97
CC[NH+](CC)CCN(CC(C)C)C(=O)C1=CC=C(C(=O)[O-])C=C1F	REAL300004517740	0	51	0.0	-73.73	380.36	10.66	-63.07
CC[NH+](CC)CCN(CC(C)C)C(=O)C1=CN=C(C(=O)[O-])C=N1	REAL300004517741	0	49	0.0	-66.98	367.47	8.42	-58.56
CC[NH+](CC)CCN(CC(C)C)C(=O)[C@H]1CC[C@H](C(=O)[O-])CC1	REAL300004517742	0	57	0.0	-73.03	401.95	11.04	-61.99
CC[NH+](CC)CCN(CC(C)C)C(=O)C1CCC(C(=O)[O-])CC1	REAL300004517743	0	57	0.0	-72.14	403.57	11.03	-61.11
CC[NH+](CC)CCN(CC(C)C)C(=O)CC1=CC=C(C(=O)[O-])C=C1	REAL300004517744	0	54	0.0	-78.50	405.45	11.80	-66.70
CC[NH+](CC)CCN(CC(C)C)C(=O)CN1C=C(C(=O)[O-])N=N1	REAL300004517745	0	50	0.0	-80.11	380.56	7.50	-72.61
CC[NH+](CC)CCN(CC(C)C)C(=O)C1=CC=C(C(=O)[O-])C(C)=N1	REAL300004517746	0	53	0.0	-65.00	381.69	10.39	-54.61
CC[NH+](CC)CCN(CC(C)C)C(=O)C1=CC(Br)=CC(C(=O)[O-])=C1	REAL300004517747	0	51	0.0	-68.80	395.12	10.90	-57.90
CC[NH+](CC)CCN(CC(C)C)C(=O)C1=CC=C(C(=O)[O-])C=C1	REAL300004517748	0	51	0.0	-71.40	373.77	10.53	-60.87
CC[NH+](CC)CCN(CC(C)C)C(=O)[C@H]1CC[C@@H](C(=O)[O-])C1	REAL300004517749	0	54	0.0	-71.54	386.25	10.52	-61.02
CC[NH+](CC)CCN(CC(C)C)C(=O)C1=CC=CC(CC(=O)[O-])=C1	REAL300004517750	0	54	0.0	-81.88	389.46	10.96	-70.92
CC[NH+](CC)CCN(CC(C)C)C(=O)C1=C(CC(=O)[O-])OC=C1	REAL300004517751	0	51	0.0	-83.49	368.49	9.19	-74.30
CC[NH+](CC)CCN(CC(C)C)C(=O)C1=C(CC(=O)[O-])OC=C1C	REAL300004517752	0	54	0.0	-65.45	408.03	10.53	-54.92
CC[NH+](CC)CCN(CC(C)C)C(=O)C1=CC(C(=O)[O-])=CC=N1	REAL300004517753	0	50	0.0	-76.43	372.70	10.23	-66.20
CC[NH+](CC)CCN(CC(C)C)C(=O)CC1CCC(C(=O)[O-])CC1	REAL300004517754	0	60	0.0	-71.62	416.27	11.64	-59.98
CC[NH+](CC)CCN(CC(C)C)C(=O)CC(C)(C)CC(=O)[O-]	REAL300004517755	0	56	0.0	-67.58	392.23	10.61	-56.97
CC[NH+](CC)CCN(CC(C)C)C(=O)CC(C)CC(=O)[O-]	REAL300004517756	0	53	0.0	-69.90	375.68	9.89	-60.01
CC[NH+](CC)CCN(CC(C)C)C(=O)C1=CC=NC2=C(C(=O)[O-])C=NN21	REAL300004517757	0	53	0.0	-81.42	397.08	9.70	-71.72
CC[NH+](CC)CCN(CC(C)C)C(=O)C1=C(CC(=O)[O-])C2=CC=CC=C2N1	REAL300004517758	0	58	0.0	-89.65	422.96	12.35	-77.30
CC[NH+](CC)CCN(CC(C)C)C(=O)C1=NOC(C(=O)[O-])=C1	REAL300004517759	0	47	0.0	-62.94	361.72	9.15	-53.79
CC[NH+](CC)CCN(CC(C)C)C(=O)CC1CCCC2=CC=C(C(=O)[O-])C=C21	REAL300004517760	0	64	0.0	-68.38	459.25	14.02	-54.36
CC[NH+](CC)CCN(CC(C)C)C(=O)C1=C(C)OC(C(=O)[O-])=C1	REAL300004517761	0	51	0.0	-69.60	388.70	10.12	-59.48
CC[NH+](CC)CCN(CC(C)C)C(=O)C1=CC(C)=C(C(=O)[O-])O1	REAL300004517762	0	51	0.0	-43.29	376.93	9.92	-33.37
CC[NH+](CC)CCN(CC(C)C)C(=O)CN1C=C(C(=O)[O-])C=N1	REAL300004517763	0	51	0.0	-75.59	389.82	9.24	-66.35
CC[NH+](CC)CCN(CC(C)C)C(=O)C1=CC=C(C=CC(=O)[O-])O1	REAL300004517764	0	52	0.0	-68.21	391.27	10.48	-57.73
CC[NH+](CC)CCN(CC(C)C)C(=O)C1=CC=C(OCC(=O)[O-])C=C1	REAL300004517765	0	55	0.0	-71.10	402.36	10.57	-60.53
CC[NH+](CC)CCN(CC(C)C)C(=O)CCSCC(=O)[O-]	REAL300004517766	0	51	0.0	-69.07	388.44	10.13	-58.94
CC[NH+](CC)CCN(CC(C)C)C(=O)C1=CC=C(C(=O)[O-])C=N1	REAL300004517767	0	50	0.0	-65.45	373.12	10.14	-55.31
CC[NH+](CC)CCN(CC(C)C)C(=O)C1=CC(C(=O)[O-])=NN1C	REAL300004517768	0	51	0.0	-75.78	375.21	8.35	-67.43
CC[NH+](CC)CCN(CC(C)C)C(=O)[C@H]1C[C@@H](C)[C@H](C(=O)[O-])O1	REAL300004517769	0	55	0.0	-73.37	393.26	10.00	-63.37
CC[NH+](CC)CCN(CC(C)C)C(=O)C1=CC=C(CC(=O)[O-])C=C1	REAL300004517770	0	54	0.0	-69.48	396.55	11.13	-58.35
CC[NH+](CC)CCN(CC(C)C)C(=O)C1=CC=C(C=CC(=O)[O-])C=C1	REAL300004517771	0	55	0.0	-81.41	406.62	11.80	-69.61
CC[NH+](CC)CCN(CC(C)C)C(=O)C=CC1=CC(C(=O)[O-])=CO1	REAL300004517772	0	52	0.0	-72.21	398.64	10.38	-61.83
CC[NH+](CC)CCN(CC(C)C)C(=O)COCC1=C(C(=O)[O-])N=CO1	REAL300004517773	0	54	0.0	-80.88	413.55	6.90	-73.98
CC[NH+](CC)CCN(CC(C)C)C(=O)C=CC1=CC=C(C(=O)[O-])O1	REAL300004517774	0	52	0.0	-70.34	400.59	10.81	-59.53
CC[NH+](CC)CCN(CC(C)C)C(=O)[C@H]1CC[C@@H](C(=O)[O-])C1	REAL300004517775	0	54	0.0	-71.54	386.25	10.52	-61.02
CC[NH+](CC)CCN(CC(C)C)C(=O)C1=CC=C(C)C(C(=O)[O-])=C1	REAL300004517776	0	54	0.0	-89.48	392.44	11.07	-78.41
CC[NH+](CC)CCN(CC(C)C)C(=O)C1=CN=CC(C(=O)[O-])=C1	REAL300004517777	0	50	0.0	-78.07	365.21	8.31	-69.76
CC[NH+](CC)CCN(CC(C)C)C(=O)C1=CC(C(=O)[O-])=CN=C1C	REAL300004517778	0	53	0.0	-55.71	396.44	9.69	-46.02
CC[NH+](CC)CCN(CC(C)C)C(=O)CN1C=CC(C(=O)[O-])=N1	REAL300004517779	0	51	0.0	-85.51	381.74	8.93	-76.58
CC[NH+](CC)CCN(CC(C)C)C(=O)CCCN1C=CC(C(=O)[O-])=N1	REAL300004517780	0	57	0.0	-85.09	428.42	10.42	-74.67
CC[NH+](CC)CCN(CC(C)C)C(=O)[C@H]1CC[C@@H](CCC(=O)[O-])O1	REAL300004517781	0	58	0.0	-77.52	416.67	10.60	-66.92
CC[NH+](CC)CCN(CC(C)C)C(=O)CC[C@@H]1C[C@H](C(=O)[O-])CO1	REAL300004517782	0	58	0.0	-67.97	419.57	9.63	-58.34
CC[NH+](CC)CCN(CC(C)C)C(=O)C1=C(C)C=C(C(=O)[O-])O1	REAL300004517783	0	51	0.0	-43.51	376.66	10.02	-33.49
CC[NH+](CC)CCN(CC(C)C)C(=O)[C@@H]1C2C=CC(CC2)[C@@H]1C(=O)[O-]	REAL300004517784	0	59	0.0	-48.21	403.33	12.25	-35.96
CC[NH+](CC)CCN(CC(C)C)C(=O)C(C(=O)[O-])C(C)C	REAL300004517785	0	53	0.0	-58.23	374.02	9.58	-48.65
CC[NH+](CC)CCN(CC(C)C)C(=O)[C@H]1CCCC[C@H]1C(=O)[O-]	REAL300004517786	0	57	0.0	-77.81	384.22	10.78	-67.03
CC[NH+](CC)CCN(CC(C)C)C(=O)C1=C(CC(=O)[O-])C2=CC=CC=C2N1	REAL300004517788	0	58	0.0	-89.65	422.96	12.35	-77.30
CC[NH+](CC)CCN(CC(C)C)C(=O)CN1C=C(C(=O)[O-])C2=CC=CC=C21	REAL300004517789	0	58	0.0	-84.05	441.10	13.26	-70.79
CC[NH+](CC)CCN(CC(C)C)C(=O)C1CC2(CC2C(=O)[O-])C1	REAL300004517790	0	55	0.0	-71.34	403.15	11.46	-59.88
CC[NH+](CC)CCN(CC(C)C)C(=O)[C@H]1C[C@]1(C(=O)[O-])C(C)C	REAL300004517791	0	57	0.0	-70.08	406.62	11.95	-58.13
CC[NH+](CC)CCN(CC(C)C)C(=O)C1=CC(C(=O)[O-])=CC=C1C	REAL300004517792	0	54	0.0	-60.28	404.68	11.57	-48.71
CC[NH+](CC)CCN(CC(C)C)C(=O)C1CC(C)(C(=O)[O-])C1	REAL300004517793	0	54	0.0	-66.77	384.68	10.35	-56.42
CC[NH+](CC)CCN(CC(C)C)C(=O)C1=CC(C(=O)[O-])=NN1	REAL300004517794	0	48	0.0	-79.45	349.70	7.86	-71.59
CC[NH+](CC)CCN(CC(C)C)C(=O)C1=CN=CC(C(=O)[O-])=C1C	REAL300004517795	0	53	0.0	-72.98	388.05	9.28	-63.70
CCCC(C(=O)[O-])C(=O)N(CC[NH+](CC)CC)CC(C)C	REAL300004517796	0	53	0.0	-66.98	381.10	9.96	-57.02
CC[NH+](CC)CCN(CC(C)C)C(=O)C1=CC=C(C(=O)[O-])C=C1C	REAL300004517797	0	54	0.0	-73.57	402.69	11.60	-61.97
CC[NH+](CC)CCN(CC(C)C)C(=O)C1=CC=C(C(=O)[O-])C=C1Cl	REAL300004517798	0	51	0.0	-72.72	388.63	10.89	-61.83
CC[NH+](CC)CCN(CC(C)C)C(=O)C1CC2(CC(C(=O)[O-])C2)C1	REAL300004517799	0	58	0.0	-73.58	417.34	11.66	-61.92
CC[NH+](CC)CCN(CC(C)C)C(=O)C1=CC(OC)=CC(C(=O)[O-])=N1	REAL300004517800	0	54	0.0	-56.39	389.63	9.10	-47.29
CC[NH+](CC)CCN(CC(C)C)C(=O)C1=CC=C(C(=O)[O-])N1C	REAL300004517801	0	52	0.0	-70.94	379.66	9.79	-61.15
CC[NH+](CC)CCN(CC(C)C)C(=O)C1=CC=C(CCC(=O)[O-])C=C1	REAL300004517802	0	57	0.0	-69.89	414.94	11.86	-58.03
CC[NH+](CC)CCN(CC(C)C)C(=O)CC1(CC(=O)[O-])CC1	REAL300004517803	0	54	0.0	-67.14	390.55	10.81	-56.33
CC[NH+](CC)CCN(CC(C)C)C(=O)C1CC2(C1)C(C(=O)[O-])C2(F)F	REAL300004517804	0	55	0.0	-66.56	411.40	12.27	-54.29
CC[NH+](CC)CCN(CC(C)C)C(=O)C1=CSC(C(=O)[O-])=N1	REAL300004517805	0	47	0.0	-59.33	361.01	8.79	-50.54
CC[NH+](CC)CCN(CC(C)C)C(=O)C1=C(C)SC(C(=O)[O-])=C1	REAL300004517806	0	51	0.0	-46.47	381.45	10.36	-36.11
CC[NH+](CC)CCN(CC(C)C)C(=O)C1=CC2=C(SC(C(=O)[O-])=C2)S1	REAL300004517807	0	51	0.0	-78.99	398.79	10.81	-68.18
CC[NH+](CC)CCN(CC(C)C)C(=O)C1=CC(OC)=CC(C(=O)[O-])=C1Cl	REAL300004517808	0	55	0.0	-76.34	421.47	10.33	-66.01
CC[NH+](CC)CCN(CC(C)C)C(=O)C1=CC2=C(C(=O)[O-])C=CC=C2S1	REAL300004517809	0	54	0.0	-99.10	396.15	11.07	-88.03
CC[NH+](CC)CCN(CC(C)C)C(=O)CCC1=CC=CN=C1C(=O)[O-]	REAL300004517810	0	56	0.0	-73.59	408.13	10.27	-63.32
CC[NH+](CC)CCN(CC(C)C)C(=O)/C=C/C1=CC=C(C(=O)[O-])C=C1	REAL300004517811	0	55	0.0	-75.71	414.11	12.14	-63.57
CC[NH+](CC)CCN(CC(C)C)C(=O)C1=CC2=C(N1)C(C(=O)[O-])=CS2	REAL300004517812	0	52	0.0	-48.23	393.28	10.35	-37.88
CC[NH+](CC)CCN(CC(C)C)C(=O)C1=CC2=C(C=C(C(=O)[O-])S2)N1	REAL300004517813	0	52	0.0	-71.06	399.32	11.03	-60.03
CC[NH+](CC)CCN(CC(C)C)C(=O)C1=CC2=C(N1)C(C(=O)[O-])=CO2	REAL300004517814	0	52	0.0	-69.93	390.65	9.88	-60.05
CC[NH+](CC)CCN(CC(C)C)C(=O)C1=CC=CC(C(=O)[O-])=C1C	REAL300004517815	0	54	0.0	-79.38	393.46	11.19	-68.19
CC[NH+](CC)CCN(CC(C)C)C(=O)C=CC1=CC=C(C(=O)[O-])N=C1	REAL300004517816	0	54	0.0	-77.44	409.88	10.36	-67.08
CC[NH+](CC)CCN(CC(C)C)C(=O)C1=CC(C(=O)[O-])=CS1	REAL300004517817	0	48	0.0	-81.26	357.25	9.08	-72.18
CC[NH+](CC)CCN(CC(C)C)C(=O)[C@@H]1[C@H]2CC[C@H](O2)[C@@H]1C(=O)[O-]	REAL300004517818	0	56	0.0	-50.04	400.88	9.52	-40.52
CC[NH+](CC)CCN(CC(C)C)C(=O)C1=CC=CC2=C(C(=O)[O-])C=CC=C12	REAL300004517819	0	57	0.0	-78.51	423.82	13.03	-65.48
CC[NH+](CC)CCN(CC(C)C)C(=O)[C@@]1(C(C)C)C[C@H]1C(=O)[O-]	REAL300004517820	0	57	0.0	-54.70	388.78	10.71	-43.99
CC[NH+](CC)CCN(CC(C)C)C(=O)CC1=CC=C(C(=O)[O-])C=C1C	REAL300004517821	0	57	0.0	-81.04	416.71	11.92	-69.12
CC[NH+](CC)CCN(CC(C)C)C(=O)CC1=CC(C(=O)[O-])=CS1	REAL300004517822	0	51	0.0	-78.53	391.78	10.63	-67.90
CC[NH+](CC)CCN(CC(C)C)C(=O)CC1=CC=C(C(=O)[O-])C(F)=C1	REAL300004517823	0	54	0.0	-81.58	412.28	11.86	-69.72
CC[NH+](CC)CCN(CC(C)C)C(=O)[C@H]1[C@@H](C(=O)[O-])C1(C)C	REAL300004517824	0	54	0.0	-66.21	384.07	10.37	-55.84
CC[NH+](CC)CCN(CC(C)C)C(=O)C1=C2CCCCC2=C(C(=O)[O-])S1	REAL300004517825	0	58	0.0	-74.75	417.65	11.86	-62.89
CC1=CC=C(N(CC2=CC=CO2)C(=O)C[N@@H+]2CCCC(C(=O)[O-])C2)C=C1C	REAL300004517893	0	53	0.0	-49.08	401.27	12.01	-37.07
CC1=CC=C(N(CC2=CC=CO2)C(=O)C[N@H+]2CCCC(C(=O)[O-])C2)C=C1C	REAL300004517893	1	53	0.0	-45.73	400.11	11.56	-34.17
CCN(C(=O)C[N@@H+]1CCCC(C(=O)[O-])C1)C1=CC=CC(Br)=C1	REAL300004517998	0	43	0.0	-48.99	353.63	10.44	-38.55
CCN(C(=O)C[N@H+]1CCCC(C(=O)[O-])C1)C1=CC=CC(Br)=C1	REAL300004517998	1	43	0.0	-44.99	346.14	9.97	-35.02
CCN(C(=O)C[N@@H+]1CCCC(C(=O)[O-])C1)C1=CC=CC(C)=C1C	REAL300004518082	0	49	0.0	-47.61	370.71	11.61	-36.00
CCN(C(=O)C[N@H+]1CCCC(C(=O)[O-])C1)C1=CC=CC(C)=C1C	REAL300004518082	1	49	0.0	-43.97	362.25	10.98	-32.99
CC1=CC=C(N(CC2=CC=CS2)C(=O)C[N@@H+]2CCCC(C(=O)[O-])C2)C=C1	REAL300004518182	0	50	0.0	-48.69	399.52	12.48	-36.21
CC1=CC=C(N(CC2=CC=CS2)C(=O)C[N@H+]2CCCC(C(=O)[O-])C2)C=C1	REAL300004518182	1	50	0.0	-42.44	394.45	12.52	-29.92
CC(C)C1=NC=CN1CC1=CC=CC(NC(=O)C[N@@H+]2CCCC(C(=O)[O-])C2)=C1	REAL300004518294	0	56	0.0	-55.74	430.86	11.25	-44.49
CC(C)C1=NC=CN1CC1=CC=CC(NC(=O)C[N@H+]2CCCC(C(=O)[O-])C2)=C1	REAL300004518294	1	56	0.0	-56.52	425.80	11.26	-45.26
COC1=CC=CC=C1CN(CCO)C(=O)C[N@@H+]1CCCC(C(=O)[O-])C1	REAL300004518415	0	51	0.0	-45.00	378.67	7.26	-37.74
COC1=CC=CC=C1CN(CCO)C(=O)C[N@H+]1CCCC(C(=O)[O-])C1	REAL300004518415	1	51	0.0	-43.53	377.07	7.96	-35.57
O=C([O-])C1=CC=C(C(=O)NCCCC[NH+]2CCN(CC3=CC=CC=C3)CC2)C=C1	REAL300004518467	0	58	0.0	-78.57	450.77	10.04	-68.53
O=C([O-])C1=CC=C(C(=O)NCCCCN2CC[NH+](CC3=CC=CC=C3)CC2)C=C1	REAL300004518467	1	58	0.0	-76.33	450.75	10.00	-66.33
O=C([O-])C1=CC=CC(C(=O)NCCCC[NH+]2CCN(CC3=CC=CC=C3)CC2)=C1	REAL300004518468	0	58	0.0	-88.53	450.78	10.02	-78.51
O=C([O-])C1=CC=CC(C(=O)NCCCCN2CC[NH+](CC3=CC=CC=C3)CC2)=C1	REAL300004518468	1	58	0.0	-86.12	450.76	9.98	-76.14
O=C([O-])C1=CC=CC(C(=O)NCCCC[NH+]2CCN(CC3=CC=CC=C3)CC2)=N1	REAL300004518469	0	57	0.0	-67.86	448.90	8.30	-59.56
O=C([O-])C1=CC=CC(C(=O)NCCCCN2CC[NH+](CC3=CC=CC=C3)CC2)=N1	REAL300004518469	1	57	0.0	-69.81	448.88	8.27	-61.54
O=C([O-])C1=CC(C(=O)NCCCC[NH+]2CCN(CC3=CC=CC=C3)CC2)=CC=N1	REAL300004518470	0	57	0.0	-90.61	446.87	8.26	-82.35
O=C([O-])C1=CC(C(=O)NCCCCN2CC[NH+](CC3=CC=CC=C3)CC2)=CC=N1	REAL300004518470	1	57	0.0	-87.78	446.85	8.22	-79.56
O=C([O-])C1=CC=C(C(=O)NCCCC[NH+]2CCN(CC3=CC=CC=C3)CC2)O1	REAL300004518471	0	55	0.0	-67.91	437.21	8.42	-59.49
O=C([O-])C1=CC=C(C(=O)NCCCCN2CC[NH+](CC3=CC=CC=C3)CC2)O1	REAL300004518471	1	55	0.0	-67.90	437.19	8.39	-59.51
O=C([O-])C1(C(=O)NCCCC[NH+]2CCN(CC3=CC=CC=C3)CC2)CC1	REAL300004518472	0	55	0.0	-60.52	421.52	8.53	-51.99
O=C([O-])C1(C(=O)NCCCCN2CC[NH+](CC3=CC=CC=C3)CC2)CC1	REAL300004518472	1	55	0.0	-63.50	422.31	8.70	-54.80
O=C([O-])C1(C(=O)NCCCC[NH+]2CCN(CC3=CC=CC=C3)CC2)CC1	REAL300004518473	0	55	0.0	-60.52	421.52	8.53	-51.99
O=C([O-])C1(C(=O)NCCCCN2CC[NH+](CC3=CC=CC=C3)CC2)CC1	REAL300004518473	1	55	0.0	-63.50	422.31	8.70	-54.80
O=C([O-])C1=CC=C(C(=O)NCCCC[NH+]2CCN(CC3=CC=CC=C3)CC2)C=N1	REAL300004518474	0	57	0.0	-78.14	446.25	8.11	-70.03
O=C([O-])C1=CC=C(C(=O)NCCCCN2CC[NH+](CC3=CC=CC=C3)CC2)C=N1	REAL300004518474	1	57	0.0	-76.66	446.63	8.20	-68.46
O=C([O-])C1=CC=C(C(=O)NCCCC[NH+]2CCN(CC3=CC=CC=C3)CC2)N=C1	REAL300004518475	0	57	0.0	-68.98	447.77	8.15	-60.83
O=C([O-])C1=CC=C(C(=O)NCCCCN2CC[NH+](CC3=CC=CC=C3)CC2)N=C1	REAL300004518475	1	57	0.0	-68.51	448.17	8.26	-60.25
CC(C)(CC(=O)[O-])CC(=O)NCCCC[NH+]1CCN(CC2=CC=CC=C2)CC1	REAL300004518476	0	63	0.0	-77.19	459.94	9.45	-67.74
CC(C)(CC(=O)[O-])CC(=O)NCCCCN1CC[NH+](CC2=CC=CC=C2)CC1	REAL300004518476	1	63	0.0	-76.05	459.92	9.41	-66.64
O=C([O-])C1=CN=C(C(=O)NCCCC[NH+]2CCN(CC3=CC=CC=C3)CC2)C=N1	REAL300004518477	0	56	0.0	-71.93	443.77	6.43	-65.50
O=C([O-])C1=CN=C(C(=O)NCCCCN2CC[NH+](CC3=CC=CC=C3)CC2)C=N1	REAL300004518477	1	56	0.0	-70.33	443.02	6.32	-64.01
O=C([O-])C1=CC=C(C(=O)NCCCC[NH+]2CCN(CC3=CC=CC=C3)CC2)C=C1	REAL300004518478	0	58	0.0	-78.57	450.77	10.04	-68.53
O=C([O-])C1=CC=C(C(=O)NCCCCN2CC[NH+](CC3=CC=CC=C3)CC2)C=C1	REAL300004518478	1	58	0.0	-76.33	450.75	10.00	-66.33
O=C([O-])[C@@H]1CC[C@H](C(=O)NCCCC[NH+]2CCN(CC3=CC=CC=C3)CC2)C1	REAL300004518479	0	61	0.0	-83.14	458.53	9.59	-73.55
O=C([O-])[C@@H]1CC[C@H](C(=O)NCCCCN2CC[NH+](CC3=CC=CC=C3)CC2)C1	REAL300004518479	1	61	0.0	-81.82	458.41	9.54	-72.28
O=C([O-])CC1=C(C(=O)NCCCC[NH+]2CCN(CC3=CC=CC=C3)CC2)C=CO1	REAL300004518480	0	58	0.0	-81.75	452.80	8.80	-72.95
O=C([O-])CC1=C(C(=O)NCCCCN2CC[NH+](CC3=CC=CC=C3)CC2)C=CO1	REAL300004518480	1	58	0.0	-81.77	453.21	8.90	-72.87
O=C([O-])C1=CC=NC(C(=O)NCCCC[NH+]2CCN(CC3=CC=CC=C3)CC2)=C1	REAL300004518481	0	57	0.0	-76.77	447.97	8.17	-68.60
O=C([O-])C1=CC=NC(C(=O)NCCCCN2CC[NH+](CC3=CC=CC=C3)CC2)=C1	REAL300004518481	1	57	0.0	-75.95	448.36	8.28	-67.67
O=C([O-])C12CC(C(=O)NCCCC[NH+]3CCN(CC4=CC=CC=C4)CC3)(C1)C2	REAL300004518482	0	59	0.0	-76.22	453.61	9.47	-66.75
O=C([O-])C12CC(C(=O)NCCCCN3CC[NH+](CC4=CC=CC=C4)CC3)(C1)C2	REAL300004518482	1	59	0.0	-74.81	454.39	9.63	-65.18
O=C([O-])C1(C(=O)NCCCC[NH+]2CCN(CC3=CC=CC=C3)CC2)CCC1	REAL300004518483	0	58	0.0	-62.58	437.57	9.01	-53.57
O=C([O-])C1(C(=O)NCCCCN2CC[NH+](CC3=CC=CC=C3)CC2)CCC1	REAL300004518483	1	58	0.0	-65.47	437.96	9.03	-56.44
CC(C)(C(=O)[O-])C(=O)NCCCC[NH+]1CCN(CC2=CC=CC=C2)CC1	REAL300004518484	0	57	0.0	-82.17	430.54	9.29	-72.88
CC(C)(C(=O)[O-])C(=O)NCCCCN1CC[NH+](CC2=CC=CC=C2)CC1	REAL300004518484	1	57	0.0	-81.98	430.64	9.20	-72.78
CC(C)(CC(=O)[O-])CC(=O)NCCCC[NH+]1CCN(CC2=CC=CC=C2)CC1	REAL300004518485	0	63	0.0	-77.19	459.94	9.45	-67.74
CC(C)(CC(=O)[O-])CC(=O)NCCCCN1CC[NH+](CC2=CC=CC=C2)CC1	REAL300004518485	1	63	0.0	-76.05	459.92	9.41	-66.64
O=C([O-])CCCC(=O)NCCCC[NH+]1CCN(CC2=CC=CC=C2)CC1	REAL300004518486	0	57	0.0	-80.80	437.58	8.63	-72.17
O=C([O-])CCCC(=O)NCCCCN1CC[NH+](CC2=CC=CC=C2)CC1	REAL300004518486	1	57	0.0	-79.89	437.56	8.59	-71.30
CC(CC(=O)[O-])CC(=O)NCCCC[NH+]1CCN(CC2=CC=CC=C2)CC1	REAL300004518487	0	60	0.0	-79.57	450.19	9.08	-70.49
CC(CC(=O)[O-])CC(=O)NCCCCN1CC[NH+](CC2=CC=CC=C2)CC1	REAL300004518487	1	60	0.0	-78.46	450.17	9.04	-69.42
O=C([O-])C1=CC(C(=O)NCCCC[NH+]2CCN(CC3=CC=CC=C3)CC2)=NO1	REAL300004518488	0	54	0.0	-67.52	431.24	7.45	-60.07
O=C([O-])C1=CC(C(=O)NCCCCN2CC[NH+](CC3=CC=CC=C3)CC2)=NO1	REAL300004518488	1	54	0.0	-66.72	431.63	7.55	-59.17
O=C([O-])C1(C(=O)NCCCC[NH+]2CCN(CC3=CC=CC=C3)CC2)CCCC1	REAL300004518489	0	61	0.0	-64.96	452.17	9.51	-55.45
O=C([O-])C1(C(=O)NCCCCN2CC[NH+](CC3=CC=CC=C3)CC2)CCCC1	REAL300004518489	1	61	0.0	-67.29	452.95	9.67	-57.62
CC1=C(C(=O)NCCCC[NH+]2CCN(CC3=CC=CC=C3)CC2)C=C(C(=O)[O-])O1	REAL300004518490	0	58	0.0	-72.01	454.42	9.20	-62.81
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O=C([O-])C1=NNC(C(=O)NCCCCN2CC[NH+](CC3=CC=CC=C3)CC2)=C1	REAL300004518511	1	55	0.0	-80.41	434.62	6.41	-74.00
CCCC(C(=O)[O-])C(=O)NCCCC[NH+]1CCN(CC2=CC=CC=C2)CC1	REAL300004518512	0	60	0.0	-62.75	451.89	9.31	-53.44
CCCC(C(=O)[O-])C(=O)NCCCCN1CC[NH+](CC2=CC=CC=C2)CC1	REAL300004518512	1	60	0.0	-67.66	457.04	9.21	-58.45
CN1C(C(=O)[O-])=CC=C1C(=O)NCCCC[NH+]1CCN(CC2=CC=CC=C2)CC1	REAL300004518513	0	59	0.0	-78.91	453.90	9.28	-69.63
CN1C(C(=O)[O-])=CC=C1C(=O)NCCCCN1CC[NH+](CC2=CC=CC=C2)CC1	REAL300004518513	1	59	0.0	-76.67	453.56	9.21	-67.46
O=C([O-])C1(C(=O)NCCCC[NH+]2CCN(CC3=CC=CC=C3)CC2)CC=CC1	REAL300004518514	0	59	0.0	-64.80	447.24	9.56	-55.24
O=C([O-])C1(C(=O)NCCCCN2CC[NH+](CC3=CC=CC=C3)CC2)CC=CC1	REAL300004518514	1	59	0.0	-67.25	446.11	9.39	-57.86
CC1=NNC(C(=O)NCCCC[NH+]2CCN(CC3=CC=CC=C3)CC2)=C1C(=O)[O-]	REAL300004518515	0	58	0.0	-81.88	445.90	7.70	-74.18
CC1=NNC(C(=O)NCCCCN2CC[NH+](CC3=CC=CC=C3)CC2)=C1C(=O)[O-]	REAL300004518515	1	58	0.0	-81.52	446.30	7.81	-73.71
O=C([O-])CC1(CC(=O)NCCCC[NH+]2CCN(CC3=CC=CC=C3)CC2)CC1	REAL300004518516	0	61	0.0	-71.45	461.92	9.62	-61.83
O=C([O-])CC1(CC(=O)NCCCCN2CC[NH+](CC3=CC=CC=C3)CC2)CC1	REAL300004518516	1	61	0.0	-72.62	461.59	9.65	-62.97
COC(C(=O)[O-])C(=O)NCCCC[NH+]1CCN(CC2=CC=CC=C2)CC1	REAL300004518517	0	55	0.0	-66.69	426.82	7.74	-58.95
COC(C(=O)[O-])C(=O)NCCCCN1CC[NH+](CC2=CC=CC=C2)CC1	REAL300004518517	1	55	0.0	-68.07	426.13	7.72	-60.35
C[C@]1(C(=O)NCCCC[NH+]2CCN(CC3=CC=CC=C3)CC2)C[C@H]1C(=O)[O-]	REAL300004518518	0	58	0.0	-85.67	438.94	9.92	-75.75
C[C@]1(C(=O)NCCCCN2CC[NH+](CC3=CC=CC=C3)CC2)C[C@H]1C(=O)[O-]	REAL300004518518	1	58	0.0	-83.78	446.12	8.94	-74.84
CC(C(=O)[O-])C(=O)NCCCC[NH+]1CCN(CC2=CC=CC=C2)CC1	REAL300004518519	0	54	0.0	-80.01	411.79	8.67	-71.34
CC(C(=O)[O-])C(=O)NCCCCN1CC[NH+](CC2=CC=CC=C2)CC1	REAL300004518519	1	54	0.0	-79.69	411.85	8.69	-71.00
CC1CC1(C(=O)[O-])C(=O)NCCCC[NH+]1CCN(CC2=CC=CC=C2)CC1	REAL300004518520	0	58	0.0	-61.39	441.54	9.20	-52.19
CC1CC1(C(=O)[O-])C(=O)NCCCCN1CC[NH+](CC2=CC=CC=C2)CC1	REAL300004518520	1	58	0.0	-63.74	437.24	9.27	-54.47
CN1N=CC(C(=O)[O-])=C1C(=O)NCCCC[NH+]1CCN(CC2=CC=CC=C2)CC1	REAL300004518521	0	58	0.0	-76.79	457.26	7.48	-69.31
CN1N=CC(C(=O)[O-])=C1C(=O)NCCCCN1CC[NH+](CC2=CC=CC=C2)CC1	REAL300004518521	1	58	0.0	-77.24	456.01	7.33	-69.91
C=C1CCC1(C(=O)[O-])C(=O)NCCCC[NH+]1CCN(CC2=CC=CC=C2)CC1	REAL300004518522	0	59	0.0	-63.59	451.75	9.26	-54.33
C=C1CCC1(C(=O)[O-])C(=O)NCCCCN1CC[NH+](CC2=CC=CC=C2)CC1	REAL300004518522	1	59	0.0	-67.27	452.14	9.36	-57.91
CC1(C)[C@H](C(=O)[O-])[C@@H]1C(=O)NCCCC[NH+]1CCN(CC2=CC=CC=C2)CC1	REAL300004518523	0	61	0.0	-74.64	458.59	9.65	-64.99
CC1(C)[C@H](C(=O)[O-])[C@@H]1C(=O)NCCCCN1CC[NH+](CC2=CC=CC=C2)CC1	REAL300004518523	1	61	0.0	-77.25	456.63	9.45	-67.80
CN(CC[N@H+](C)C1CCN(C)CC1)C(=O)C1=CC=C(C(=O)[O-])C=C1	REAL300004518524	0	51	0.0	-74.12	379.61	7.69	-66.43
CN(CC[N@@H+](C)C1CCN(C)CC1)C(=O)C1=CC=C(C(=O)[O-])C=C1	REAL300004518524	1	51	0.0	-75.28	379.61	7.68	-67.60
CN(CCN(C)C1CC[NH+](C)CC1)C(=O)C1=CC=C(C(=O)[O-])C=C1	REAL300004518524	1	51	0.0	-71.59	380.66	7.81	-63.78
CN(CC[N@H+](C)C1CCN(C)CC1)C(=O)C1=CC=CC(OCC(=O)[O-])=C1	REAL300004518525	0	55	0.0	-77.54	411.41	7.98	-69.56
CN(CC[N@@H+](C)C1CCN(C)CC1)C(=O)C1=CC=CC(OCC(=O)[O-])=C1	REAL300004518525	1	55	0.0	-74.87	412.52	7.99	-66.88
CN(CCN(C)C1CC[NH+](C)CC1)C(=O)C1=CC=CC(OCC(=O)[O-])=C1	REAL300004518525	1	55	0.0	-75.48	409.99	7.90	-67.58
CN(CC[N@H+](C)C1CCN(C)CC1)C(=O)C1=CC=CC(C(=O)[O-])=C1	REAL300004518526	0	51	0.0	-79.85	379.62	7.68	-72.17
CN(CC[N@@H+](C)C1CCN(C)CC1)C(=O)C1=CC=CC(C(=O)[O-])=C1	REAL300004518526	1	51	0.0	-81.78	379.62	7.66	-74.12
CN(CCN(C)C1CC[NH+](C)CC1)C(=O)C1=CC=CC(C(=O)[O-])=C1	REAL300004518526	1	51	0.0	-85.47	379.92	7.78	-77.69
CN(CC[N@H+](C)C1CCN(C)CC1)C(=O)C1=CC=C(C(=O)[O-])S1	REAL300004518527	0	48	0.0	-72.38	372.52	6.75	-65.63
CN(CC[N@@H+](C)C1CCN(C)CC1)C(=O)C1=CC=C(C(=O)[O-])S1	REAL300004518527	1	48	0.0	-71.43	372.52	6.74	-64.69
CN(CCN(C)C1CC[NH+](C)CC1)C(=O)C1=CC=C(C(=O)[O-])S1	REAL300004518527	1	48	0.0	-69.99	373.15	6.85	-63.14
CN(CC[N@H+](C)C1CCN(C)CC1)C(=O)C1=CC=CC(C(=O)[O-])=N1	REAL300004518528	0	50	0.0	-62.12	378.73	6.95	-55.17
CN(CC[N@@H+](C)C1CCN(C)CC1)C(=O)C1=CC=CC(C(=O)[O-])=N1	REAL300004518528	1	50	0.0	-61.90	378.73	6.97	-54.93
CN(CCN(C)C1CC[NH+](C)CC1)C(=O)C1=CC=CC(C(=O)[O-])=N1	REAL300004518528	1	50	0.0	-67.55	376.20	6.88	-60.67
CC(SC1=CC=CC=C1C(=O)N(C)CC[N@H+](C)C1CCN(C)CC1)C(=O)[O-]	REAL300004518529	0	58	0.0	-73.15	433.17	9.45	-63.70
CC(SC1=CC=CC=C1C(=O)N(C)CC[N@@H+](C)C1CCN(C)CC1)C(=O)[O-]	REAL300004518529	1	58	0.0	-75.03	433.41	9.44	-65.59
CC(SC1=CC=CC=C1C(=O)N(C)CCN(C)C1CC[NH+](C)CC1)C(=O)[O-]	REAL300004518529	1	58	0.0	-74.37	440.06	9.64	-64.73
CN(CC[N@H+](C)C1CCN(C)CC1)C(=O)CCC1=CC=C(C(=O)[O-])C=C1	REAL300004518530	0	57	0.0	-78.02	429.57	9.57	-68.45
CN(CC[N@@H+](C)C1CCN(C)CC1)C(=O)CCC1=CC=C(C(=O)[O-])C=C1	REAL300004518530	1	57	0.0	-76.89	429.57	9.58	-67.31
CN(CCN(C)C1CC[NH+](C)CC1)C(=O)CCC1=CC=C(C(=O)[O-])C=C1	REAL300004518530	1	57	0.0	-77.69	427.04	9.50	-68.19
CN(CC[N@H+](C)C1CCN(C)CC1)C(=O)C1=CC=NC(C(=O)[O-])=C1	REAL300004518531	0	50	0.0	-82.91	375.61	5.94	-76.97
CN(CC[N@@H+](C)C1CCN(C)CC1)C(=O)C1=CC=NC(C(=O)[O-])=C1	REAL300004518531	1	50	0.0	-84.37	377.57	5.97	-78.40
CN(CCN(C)C1CC[NH+](C)CC1)C(=O)C1=CC=NC(C(=O)[O-])=C1	REAL300004518531	1	50	0.0	-77.42	377.50	6.03	-71.39
CN(CC[N@H+](C)C1CCN(C)CC1)C(=O)C=CC1=CC=C(C(=O)[O-])C=C1	REAL300004518532	0	55	0.0	-77.53	417.19	9.27	-68.26
CN(CC[N@@H+](C)C1CCN(C)CC1)C(=O)C=CC1=CC=C(C(=O)[O-])C=C1	REAL300004518532	1	55	0.0	-76.19	416.93	9.25	-66.94
CN(CCN(C)C1CC[NH+](C)CC1)C(=O)C=CC1=CC=C(C(=O)[O-])C=C1	REAL300004518532	1	55	0.0	-76.82	414.67	9.19	-67.63
CN(CC[N@H+](C)C1CCN(C)CC1)C(=O)C1=CC(C(=O)[O-])=CC([N+](=O)[O-])=C1	REAL300004518533	0	53	0.0	-62.97	409.90	8.39	-54.58
CN(CC[N@@H+](C)C1CCN(C)CC1)C(=O)C1=CC(C(=O)[O-])=CC([N+](=O)[O-])=C1	REAL300004518533	1	53	0.0	-72.77	409.89	8.40	-64.37
CN(CCN(C)C1CC[NH+](C)CC1)C(=O)C1=CC(C(=O)[O-])=CC([N+](=O)[O-])=C1	REAL300004518533	1	53	0.0	-63.86	409.92	8.48	-55.38
CN(CC[N@H+](C)C1CCN(C)CC1)C(=O)C1=CC(C(=O)[O-])=CC([N+](=O)[O-])=C1	REAL300004518534	0	53	0.0	-62.97	409.90	8.39	-54.58
CN(CC[N@@H+](C)C1CCN(C)CC1)C(=O)C1=CC(C(=O)[O-])=CC([N+](=O)[O-])=C1	REAL300004518534	1	53	0.0	-72.77	409.89	8.40	-64.37
CN(CCN(C)C1CC[NH+](C)CC1)C(=O)C1=CC(C(=O)[O-])=CC([N+](=O)[O-])=C1	REAL300004518534	1	53	0.0	-63.86	409.92	8.48	-55.38
CN(CC[N@H+](C)C1CCN(C)CC1)C(=O)C1=CC(C(=O)[O-])=NN1C1=CC=CC=C1	REAL300004518535	0	58	0.0	-77.13	436.42	8.82	-68.31
CN(CC[N@@H+](C)C1CCN(C)CC1)C(=O)C1=CC(C(=O)[O-])=NN1C1=CC=CC=C1	REAL300004518535	1	58	0.0	-77.63	436.43	8.80	-68.83
CN(CCN(C)C1CC[NH+](C)CC1)C(=O)C1=CC(C(=O)[O-])=NN1C1=CC=CC=C1	REAL300004518535	1	58	0.0	-78.88	436.72	8.91	-69.97
CN(CC[N@H+](C)C1CCN(C)CC1)C(=O)C1=CC=C(C(=O)[O-])O1	REAL300004518536	0	48	0.0	-64.14	367.75	6.53	-57.61
CN(CC[N@@H+](C)C1CCN(C)CC1)C(=O)C1=CC=C(C(=O)[O-])O1	REAL300004518536	1	48	0.0	-64.75	367.75	6.52	-58.23
CN(CCN(C)C1CC[NH+](C)CC1)C(=O)C1=CC=C(C(=O)[O-])O1	REAL300004518536	1	48	0.0	-67.00	365.22	6.44	-60.56
CN(CC[N@H+](C)C1CCN(C)CC1)C(=O)CCC1=CC=CC=C1C(=O)[O-]	REAL300004518537	0	57	0.0	-70.18	421.02	9.30	-60.88
CN(CC[N@@H+](C)C1CCN(C)CC1)C(=O)CCC1=CC=CC=C1C(=O)[O-]	REAL300004518537	1	57	0.0	-68.59	421.03	9.31	-59.28
CN(CCN(C)C1CC[NH+](C)CC1)C(=O)CCC1=CC=CC=C1C(=O)[O-]	REAL300004518537	1	57	0.0	-77.60	418.50	9.23	-68.37
CC1=CC(C(=O)N(C)CC[N@H+](C)C2CCN(C)CC2)=CC(C)=C1OCC(=O)[O-]	REAL300004518538	0	61	0.0	-75.87	454.71	9.51	-66.36
CC1=CC(C(=O)N(C)CC[N@@H+](C)C2CCN(C)CC2)=CC(C)=C1OCC(=O)[O-]	REAL300004518538	1	61	0.0	-76.89	454.71	9.51	-67.38
CC1=CC(C(=O)N(C)CCN(C)C2CC[NH+](C)CC2)=CC(C)=C1OCC(=O)[O-]	REAL300004518538	1	61	0.0	-73.22	456.85	9.62	-63.60
CN(CC[N@H+](C)C1CCN(C)CC1)C(=O)CC1=CC=CC(C(=O)[O-])=C1	REAL300004518539	0	54	0.0	-81.70	408.17	8.75	-72.95
CN(CC[N@@H+](C)C1CCN(C)CC1)C(=O)CC1=CC=CC(C(=O)[O-])=C1	REAL300004518539	1	54	0.0	-79.22	407.91	8.75	-70.47
CN(CCN(C)C1CC[NH+](C)CC1)C(=O)CC1=CC=CC(C(=O)[O-])=C1	REAL300004518539	1	54	0.0	-84.51	405.64	8.68	-75.83
CN(CC[N@H+](C)C1CCN(C)CC1)C(=O)C1CCCC(C(=O)[O-])C1	REAL300004518540	0	57	0.0	-79.37	406.27	8.09	-71.28
CN(CC[N@@H+](C)C1CCN(C)CC1)C(=O)C1CCCC(C(=O)[O-])C1	REAL300004518540	1	57	0.0	-77.23	406.26	8.11	-69.12
CN(CCN(C)C1CC[NH+](C)CC1)C(=O)C1CCCC(C(=O)[O-])C1	REAL300004518540	1	57	0.0	-80.40	403.74	8.01	-72.39
CN(CC[N@H+](C)C1CCN(C)CC1)C(=O)C1=CC=C(C(=O)[O-])N=C1	REAL300004518541	0	50	0.0	-77.81	377.11	5.91	-71.90
CN(CC[N@@H+](C)C1CCN(C)CC1)C(=O)C1=CC=C(C(=O)[O-])N=C1	REAL300004518541	1	50	0.0	-76.65	377.11	5.92	-70.73
CN(CCN(C)C1CC[NH+](C)CC1)C(=O)C1=CC=C(C(=O)[O-])N=C1	REAL300004518541	1	50	0.0	-75.47	372.94	5.74	-69.73
CN(CC[N@H+](C)C1CCN(C)CC1)C(=O)C1=CC=C(C(=O)[O-])C=N1	REAL300004518542	0	50	0.0	-65.14	378.37	6.94	-58.20
CN(CC[N@@H+](C)C1CCN(C)CC1)C(=O)C1=CC=C(C(=O)[O-])C=N1	REAL300004518542	1	50	0.0	-66.02	378.37	6.92	-59.10
CN(CCN(C)C1CC[NH+](C)CC1)C(=O)C1=CC=C(C(=O)[O-])C=N1	REAL300004518542	1	50	0.0	-66.06	375.48	6.90	-59.16
CN(CC[N@H+](C)C1CCN(C)CC1)C(=O)CC(C)(C)CC(=O)[O-]	REAL300004518543	0	56	0.0	-70.46	392.38	7.52	-62.94
CN(CC[N@@H+](C)C1CCN(C)CC1)C(=O)CC(C)(C)CC(=O)[O-]	REAL300004518543	1	56	0.0	-70.76	392.67	7.52	-63.24
CN(CCN(C)C1CC[NH+](C)CC1)C(=O)CC(C)(C)CC(=O)[O-]	REAL300004518543	1	56	0.0	-74.98	392.72	7.62	-67.36
CN(CC[N@H+](C)C1CCN(C)CC1)C(=O)C1=CC=C(C(=O)[O-])C=C1F	REAL300004518544	0	51	0.0	-73.08	384.37	7.76	-65.32
CN(CC[N@@H+](C)C1CCN(C)CC1)C(=O)C1=CC=C(C(=O)[O-])C=C1F	REAL300004518544	1	51	0.0	-74.44	384.37	7.74	-66.70
CN(CCN(C)C1CC[NH+](C)CC1)C(=O)C1=CC=C(C(=O)[O-])C=C1F	REAL300004518544	1	51	0.0	-75.66	384.67	7.86	-67.80
CN(CC[N@H+](C)C1CCN(C)CC1)C(=O)C1=CN=C(C(=O)[O-])C=N1	REAL300004518545	0	49	0.0	-67.59	373.35	5.10	-62.49
CN(CC[N@@H+](C)C1CCN(C)CC1)C(=O)C1=CN=C(C(=O)[O-])C=N1	REAL300004518545	1	49	0.0	-68.96	373.98	5.06	-63.90
CN(CCN(C)C1CC[NH+](C)CC1)C(=O)C1=CN=C(C(=O)[O-])C=N1	REAL300004518545	1	49	0.0	-67.98	371.45	5.01	-62.97
CN(CC[N@H+](C)C1CCN(C)CC1)C(=O)[C@H]1CC[C@H](C(=O)[O-])CC1	REAL300004518546	0	57	0.0	-71.76	406.24	8.09	-63.67
CN(CC[N@@H+](C)C1CCN(C)CC1)C(=O)[C@H]1CC[C@H](C(=O)[O-])CC1	REAL300004518546	1	57	0.0	-72.18	404.71	8.02	-64.16
CN(CCN(C)C1CC[NH+](C)CC1)C(=O)[C@H]1CC[C@H](C(=O)[O-])CC1	REAL300004518546	1	57	0.0	-72.82	400.86	7.91	-64.91
CN(CC[N@H+](C)C1CCN(C)CC1)C(=O)C1CCC(C(=O)[O-])CC1	REAL300004518547	0	57	0.0	-74.69	396.85	7.84	-66.85
CN(CC[N@@H+](C)C1CCN(C)CC1)C(=O)C1CCC(C(=O)[O-])CC1	REAL300004518547	1	57	0.0	-71.91	398.33	7.94	-63.97
CN(CCN(C)C1CC[NH+](C)CC1)C(=O)C1CCC(C(=O)[O-])CC1	REAL300004518547	1	57	0.0	-71.95	405.02	8.13	-63.82
CN(CC[N@H+](C)C1CCN(C)CC1)C(=O)CC1=CC=C(C(=O)[O-])C=C1	REAL300004518548	0	54	0.0	-82.64	408.17	8.76	-73.88
CN(CC[N@@H+](C)C1CCN(C)CC1)C(=O)CC1=CC=C(C(=O)[O-])C=C1	REAL300004518548	1	54	0.0	-80.48	408.17	8.78	-71.70
CN(CCN(C)C1CC[NH+](C)CC1)C(=O)CC1=CC=C(C(=O)[O-])C=C1	REAL300004518548	1	54	0.0	-81.76	405.65	8.69	-73.07
CN(CC[N@H+](C)C1CCN(C)CC1)C(=O)CN1C=C(C(=O)[O-])N=N1	REAL300004518549	0	50	0.0	-81.80	385.32	4.71	-77.09
CN(CC[N@@H+](C)C1CCN(C)CC1)C(=O)CN1C=C(C(=O)[O-])N=N1	REAL300004518549	1	50	0.0	-81.26	385.32	4.71	-76.55
CN(CCN(C)C1CC[NH+](C)CC1)C(=O)CN1C=C(C(=O)[O-])N=N1	REAL300004518549	1	50	0.0	-83.64	382.79	4.63	-79.01
CC1=NC(C(=O)N(C)CC[N@H+](C)C2CCN(C)CC2)=CC=C1C(=O)[O-]	REAL300004518550	0	53	0.0	-65.21	394.71	7.44	-57.77
CC1=NC(C(=O)N(C)CC[N@@H+](C)C2CCN(C)CC2)=CC=C1C(=O)[O-]	REAL300004518550	1	53	0.0	-66.20	394.71	7.43	-58.77
CC1=NC(C(=O)N(C)CCN(C)C2CC[NH+](C)CC2)=CC=C1C(=O)[O-]	REAL300004518550	1	53	0.0	-67.37	392.18	7.34	-60.03
CN(CC[N@H+](C)C1CCN(C)CC1)C(=O)C1=CC=C(C(=O)[O-])C=C1	REAL300004518551	0	51	0.0	-74.12	379.61	7.69	-66.43
CN(CC[N@@H+](C)C1CCN(C)CC1)C(=O)C1=CC=C(C(=O)[O-])C=C1	REAL300004518551	1	51	0.0	-75.28	379.61	7.68	-67.60
CN(CCN(C)C1CC[NH+](C)CC1)C(=O)C1=CC=C(C(=O)[O-])C=C1	REAL300004518551	1	51	0.0	-71.59	380.66	7.81	-63.78
CN(CC[N@H+](C)C1CCN(C)CC1)C(=O)[C@H]1CC[C@@H](C(=O)[O-])C1	REAL300004518552	0	54	0.0	-75.49	388.48	7.49	-68.00
CN(CC[N@@H+](C)C1CCN(C)CC1)C(=O)[C@H]1CC[C@@H](C(=O)[O-])C1	REAL300004518552	1	54	0.0	-77.48	388.48	7.48	-70.00
CN(CCN(C)C1CC[NH+](C)CC1)C(=O)[C@H]1CC[C@@H](C(=O)[O-])C1	REAL300004518552	1	54	0.0	-81.84	384.80	7.39	-74.45
CN(CC[N@H+](C)C1CCN(C)CC1)C(=O)C1=CC=CC(CC(=O)[O-])=C1	REAL300004518553	0	54	0.0	-72.19	401.80	8.46	-63.73
CN(CC[N@@H+](C)C1CCN(C)CC1)C(=O)C1=CC=CC(CC(=O)[O-])=C1	REAL300004518553	1	54	0.0	-73.92	401.80	8.46	-65.46
CN(CCN(C)C1CC[NH+](C)CC1)C(=O)C1=CC=CC(CC(=O)[O-])=C1	REAL300004518553	1	54	0.0	-76.23	399.27	8.37	-67.86
CN(CC[N@H+](C)C1CCN(C)CC1)C(=O)C1=C(CC(=O)[O-])OC=C1	REAL300004518554	0	51	0.0	-74.24	385.09	6.74	-67.50
CN(CC[N@@H+](C)C1CCN(C)CC1)C(=O)C1=C(CC(=O)[O-])OC=C1	REAL300004518554	1	51	0.0	-71.42	385.09	6.75	-64.67
CN(CCN(C)C1CC[NH+](C)CC1)C(=O)C1=C(CC(=O)[O-])OC=C1	REAL300004518554	1	51	0.0	-76.58	381.10	6.80	-69.78
CC1=COC(CC(=O)[O-])=C1C(=O)N(C)CC[N@H+](C)C1CCN(C)CC1	REAL300004518555	0	54	0.0	-70.40	413.17	7.59	-62.81
CC1=COC(CC(=O)[O-])=C1C(=O)N(C)CC[N@@H+](C)C1CCN(C)CC1	REAL300004518555	1	54	0.0	-51.41	407.16	7.42	-43.99
CC1=COC(CC(=O)[O-])=C1C(=O)N(C)CCN(C)C1CC[NH+](C)CC1	REAL300004518555	1	54	0.0	-61.17	404.60	7.34	-53.83
CN(CC[N@H+](C)C1CCN(C)CC1)C(=O)C1=CC(C(=O)[O-])=CC=N1	REAL300004518556	0	50	0.0	-71.20	378.20	6.99	-64.21
CN(CC[N@@H+](C)C1CCN(C)CC1)C(=O)C1=CC(C(=O)[O-])=CC=N1	REAL300004518556	1	50	0.0	-69.37	378.21	7.01	-62.36
CN(CCN(C)C1CC[NH+](C)CC1)C(=O)C1=CC(C(=O)[O-])=CC=N1	REAL300004518556	1	50	0.0	-72.34	375.67	6.92	-65.42
CN(CC[N@H+](C)C1CCN(C)CC1)C(=O)C12CC(C(=O)[O-])(C1)C2	REAL300004518557	0	52	0.0	-71.01	381.66	7.43	-63.58
CN(CC[N@@H+](C)C1CCN(C)CC1)C(=O)C12CC(C(=O)[O-])(C1)C2	REAL300004518557	1	52	0.0	-72.14	381.66	7.42	-64.72
CN(CCN(C)C1CC[NH+](C)CC1)C(=O)C12CC(C(=O)[O-])(C1)C2	REAL300004518557	1	52	0.0	-73.18	378.96	7.34	-65.84
CN(CC[N@H+](C)C1CCN(C)CC1)C(=O)C1(C(=O)[O-])CCC1	REAL300004518558	0	51	0.0	-50.97	362.79	6.63	-44.34
CN(CC[N@@H+](C)C1CCN(C)CC1)C(=O)C1(C(=O)[O-])CCC1	REAL300004518558	1	51	0.0	-55.24	366.39	6.62	-48.62
CN(CCN(C)C1CC[NH+](C)CC1)C(=O)C1(C(=O)[O-])CCC1	REAL300004518558	1	51	0.0	-60.24	360.26	6.54	-53.70
CN(CC[N@H+](C)C1CCN(C)CC1)C(=O)CC1CCC(C(=O)[O-])CC1	REAL300004518559	0	60	0.0	-77.34	428.31	9.03	-68.31
CN(CC[N@@H+](C)C1CCN(C)CC1)C(=O)CC1CCC(C(=O)[O-])CC1	REAL300004518559	1	60	0.0	-75.13	428.03	9.02	-66.11
CN(CCN(C)C1CC[NH+](C)CC1)C(=O)CC1CCC(C(=O)[O-])CC1	REAL300004518559	1	60	0.0	-74.73	418.63	8.76	-65.97
CN(CC[N@H+](C)C1CCN(C)CC1)C(=O)C12CCC(C(=O)[O-])(CC1)C2	REAL300004518560	0	58	0.0	-80.05	408.65	8.14	-71.91
CN(CC[N@@H+](C)C1CCN(C)CC1)C(=O)C12CCC(C(=O)[O-])(CC1)C2	REAL300004518560	1	58	0.0	-78.29	408.67	8.15	-70.14
CN(CCN(C)C1CC[NH+](C)CC1)C(=O)C12CCC(C(=O)[O-])(CC1)C2	REAL300004518560	1	58	0.0	-79.63	406.18	8.07	-71.56
CN(CC[N@H+](C)C1CCN(C)CC1)C(=O)C12CCC(C(=O)[O-])(CC1)CC2	REAL300004518561	0	61	0.0	-77.03	417.89	8.43	-68.60
CN(CC[N@@H+](C)C1CCN(C)CC1)C(=O)C12CCC(C(=O)[O-])(CC1)CC2	REAL300004518561	1	61	0.0	-75.87	417.89	8.43	-67.44
CN(CCN(C)C1CC[NH+](C)CC1)C(=O)C12CCC(C(=O)[O-])(CC1)CC2	REAL300004518561	1	61	0.0	-74.55	415.36	8.35	-66.20
CN(CC[N@H+](C)C1CCN(C)CC1)C(=O)CC(C)(C)CC(=O)[O-]	REAL300004518562	0	56	0.0	-70.46	392.38	7.52	-62.94
CN(CC[N@@H+](C)C1CCN(C)CC1)C(=O)CC(C)(C)CC(=O)[O-]	REAL300004518562	1	56	0.0	-70.76	392.67	7.52	-63.24
CN(CCN(C)C1CC[NH+](C)CC1)C(=O)CC(C)(C)CC(=O)[O-]	REAL300004518562	1	56	0.0	-74.98	392.72	7.62	-67.36
CC(CC(=O)[O-])CC(=O)N(C)CC[N@H+](C)C1CCN(C)CC1	REAL300004518563	0	53	0.0	-70.08	382.91	7.16	-62.92
CC(CC(=O)[O-])CC(=O)N(C)CC[N@@H+](C)C1CCN(C)CC1	REAL300004518563	1	53	0.0	-71.93	382.91	7.14	-64.79
CC(CC(=O)[O-])CC(=O)N(C)CCN(C)C1CC[NH+](C)CC1	REAL300004518563	1	53	0.0	-77.83	382.97	7.24	-70.59
CN(CC[N@H+](C)C1CCN(C)CC1)C(=O)C1=CC=NC2=C(C(=O)[O-])C=NN21	REAL300004518564	0	53	0.0	-82.74	407.51	7.05	-75.69
CN(CC[N@@H+](C)C1CCN(C)CC1)C(=O)C1=CC=NC2=C(C(=O)[O-])C=NN21	REAL300004518564	1	53	0.0	-83.38	407.50	7.05	-76.33
CN(CCN(C)C1CC[NH+](C)CC1)C(=O)C1=CC=NC2=C(C(=O)[O-])C=NN21	REAL300004518564	1	53	0.0	-84.51	407.80	7.16	-77.35
CN(CC[N@H+](C)C1CCN(C)CC1)C(=O)C1=C(CC(=O)[O-])C2=CC=CC=C2N1	REAL300004518565	0	58	0.0	-75.49	439.07	8.38	-67.11
CN(CC[N@@H+](C)C1CCN(C)CC1)C(=O)C1=C(CC(=O)[O-])C2=CC=CC=C2N1	REAL300004518565	1	58	0.0	-73.75	439.08	8.39	-65.36
CN(CCN(C)C1CC[NH+](C)CC1)C(=O)C1=C(CC(=O)[O-])C2=CC=CC=C2N1	REAL300004518565	1	58	0.0	-84.07	441.87	8.58	-75.49
CN(CC[N@H+](C)C1CCN(C)CC1)C(=O)C1=NOC(C(=O)[O-])=C1	REAL300004518566	0	47	0.0	-63.19	362.23	5.91	-57.28
CN(CC[N@@H+](C)C1CCN(C)CC1)C(=O)C1=NOC(C(=O)[O-])=C1	REAL300004518566	1	47	0.0	-63.16	361.63	5.94	-57.22
CN(CCN(C)C1CC[NH+](C)CC1)C(=O)C1=NOC(C(=O)[O-])=C1	REAL300004518566	1	47	0.0	-65.50	358.72	5.86	-59.64
CN(CC[N@H+](C)C1CCN(C)CC1)C(=O)C1(C(=O)[O-])CCCC1	REAL300004518567	0	54	0.0	-54.97	380.90	7.16	-47.81
CN(CC[N@@H+](C)C1CCN(C)CC1)C(=O)C1(C(=O)[O-])CCCC1	REAL300004518567	1	54	0.0	-53.75	380.90	7.18	-46.57
CN(CCN(C)C1CC[NH+](C)CC1)C(=O)C1(C(=O)[O-])CCCC1	REAL300004518567	1	54	0.0	-63.47	376.96	7.07	-56.40
CC1=C(C(=O)N(C)CC[N@H+](C)C2CCN(C)CC2)C=C(C(=O)[O-])O1	REAL300004518568	0	51	0.0	-68.34	381.55	6.93	-61.41
CC1=C(C(=O)N(C)CC[N@@H+](C)C2CCN(C)CC2)C=C(C(=O)[O-])O1	REAL300004518568	1	51	0.0	-68.83	385.21	6.96	-61.87
CC1=C(C(=O)N(C)CCN(C)C2CC[NH+](C)CC2)C=C(C(=O)[O-])O1	REAL300004518568	1	51	0.0	-71.19	381.85	7.03	-64.16
CC1=C(C(=O)[O-])OC(C(=O)N(C)CC[N@H+](C)C2CCN(C)CC2)=C1	REAL300004518569	0	51	0.0	-64.44	385.67	7.11	-57.33
CC1=C(C(=O)[O-])OC(C(=O)N(C)CC[N@@H+](C)C2CCN(C)CC2)=C1	REAL300004518569	1	51	0.0	-65.07	385.68	7.10	-57.97
CC1=C(C(=O)[O-])OC(C(=O)N(C)CCN(C)C2CC[NH+](C)CC2)=C1	REAL300004518569	1	51	0.0	-66.58	382.59	7.02	-59.56
CN(CC[N@H+](C)C1CCN(C)CC1)C(=O)CN1C=C(C(=O)[O-])C=N1	REAL300004518570	0	51	0.0	-77.91	390.24	6.19	-71.72
CN(CC[N@@H+](C)C1CCN(C)CC1)C(=O)CN1C=C(C(=O)[O-])C=N1	REAL300004518570	1	51	0.0	-77.61	389.98	6.17	-71.44
CN(CCN(C)C1CC[NH+](C)CC1)C(=O)CN1C=C(C(=O)[O-])C=N1	REAL300004518570	1	51	0.0	-80.72	387.72	6.11	-74.61
CN(CC[N@H+](C)C1CCN(C)CC1)C(=O)C1=CC=C(C=CC(=O)[O-])O1	REAL300004518571	0	52	0.0	-68.04	400.31	7.75	-60.29
CN(CC[N@@H+](C)C1CCN(C)CC1)C(=O)C1=CC=C(C=CC(=O)[O-])O1	REAL300004518571	1	52	0.0	-67.65	400.31	7.76	-59.89
CN(CCN(C)C1CC[NH+](C)CC1)C(=O)C1=CC=C(C=CC(=O)[O-])O1	REAL300004518571	1	52	0.0	-70.20	398.35	7.64	-62.56
CN(CC[N@H+](C)C1CCN(C)CC1)C(=O)C1(C(=O)[O-])CC2(CCC2)C1	REAL300004518572	0	58	0.0	-50.17	407.16	8.33	-41.84
CN(CC[N@@H+](C)C1CCN(C)CC1)C(=O)C1(C(=O)[O-])CC2(CCC2)C1	REAL300004518572	1	58	0.0	-51.11	411.43	8.40	-42.71
CN(CCN(C)C1CC[NH+](C)CC1)C(=O)C1(C(=O)[O-])CC2(CCC2)C1	REAL300004518572	1	58	0.0	-64.76	410.60	8.34	-56.42
CN(CC[N@H+](C)C1CCN(C)CC1)C(=O)C1=CC=C(OCC(=O)[O-])C=C1	REAL300004518573	0	55	0.0	-74.06	412.67	8.01	-66.05
CN(CC[N@@H+](C)C1CCN(C)CC1)C(=O)C1=CC=C(OCC(=O)[O-])C=C1	REAL300004518573	1	55	0.0	-74.14	410.61	7.96	-66.18
CN(CCN(C)C1CC[NH+](C)CC1)C(=O)C1=CC=C(OCC(=O)[O-])C=C1	REAL300004518573	1	55	0.0	-71.32	411.65	8.08	-63.24
CN(CC[N@H+](C)C1CCN(C)CC1)C(=O)CCSCC(=O)[O-]	REAL300004518574	0	51	0.0	-69.07	393.34	7.30	-61.77
CN(CC[N@@H+](C)C1CCN(C)CC1)C(=O)CCSCC(=O)[O-]	REAL300004518574	1	51	0.0	-70.40	393.34	7.28	-63.12
CN(CCN(C)C1CC[NH+](C)CC1)C(=O)CCSCC(=O)[O-]	REAL300004518574	1	51	0.0	-73.29	393.40	7.37	-65.92
CN(CC[N@H+](C)C1CCN(C)CC1)C(=O)C1=CC=C(C(=O)[O-])C=N1	REAL300004518575	0	50	0.0	-65.14	378.37	6.94	-58.20
CN(CC[N@@H+](C)C1CCN(C)CC1)C(=O)C1=CC=C(C(=O)[O-])C=N1	REAL300004518575	1	50	0.0	-66.02	378.37	6.92	-59.10
CN(CCN(C)C1CC[NH+](C)CC1)C(=O)C1=CC=C(C(=O)[O-])C=N1	REAL300004518575	1	50	0.0	-66.06	375.48	6.90	-59.16
CN(CC[N@H+](C)C1CCN(C)CC1)C(=O)COCC(=O)[O-]	REAL300004518576	0	48	0.0	-72.94	362.44	5.98	-66.96
CN(CC[N@@H+](C)C1CCN(C)CC1)C(=O)COCC(=O)[O-]	REAL300004518576	1	48	0.0	-75.13	362.44	5.96	-69.17
CN(CCN(C)C1CC[NH+](C)CC1)C(=O)COCC(=O)[O-]	REAL300004518576	1	48	0.0	-81.79	362.50	6.06	-75.73
CN(CC[N@H+](C)C1CCN(C)CC1)C(=O)C1=CC(C(=O)[O-])=NN1C	REAL300004518577	0	51	0.0	-74.20	380.95	5.45	-68.75
CN(CC[N@@H+](C)C1CCN(C)CC1)C(=O)C1=CC(C(=O)[O-])=NN1C	REAL300004518577	1	51	0.0	-74.77	380.96	5.44	-69.33
CN(CCN(C)C1CC[NH+](C)CC1)C(=O)C1=CC(C(=O)[O-])=NN1C	REAL300004518577	1	51	0.0	-75.23	381.25	5.54	-69.69
C[C@@H]1C[C@H](C(=O)N(C)CC[N@H+](C)C2CCN(C)CC2)O[C@H]1C(=O)[O-]	REAL300004518578	0	55	0.0	-79.77	402.09	7.46	-72.31
C[C@@H]1C[C@H](C(=O)N(C)CC[N@@H+](C)C2CCN(C)CC2)O[C@H]1C(=O)[O-]	REAL300004518578	1	55	0.0	-77.89	402.09	7.46	-70.43
C[C@@H]1C[C@H](C(=O)N(C)CCN(C)C2CC[NH+](C)CC2)O[C@H]1C(=O)[O-]	REAL300004518578	1	55	0.0	-83.15	399.07	7.37	-75.78
CN(CC[N@H+](C)C1CCN(C)CC1)C(=O)C(C)(C)CCC(=O)[O-]	REAL300004518579	0	56	0.0	-74.02	393.11	7.13	-66.89
CN(CC[N@@H+](C)C1CCN(C)CC1)C(=O)C(C)(C)CCC(=O)[O-]	REAL300004518579	1	56	0.0	-76.05	393.13	7.13	-68.92
CN(CCN(C)C1CC[NH+](C)CC1)C(=O)C(C)(C)CCC(=O)[O-]	REAL300004518579	1	56	0.0	-81.32	393.35	7.25	-74.07
CN(CC[N@H+](C)C1CCN(C)CC1)C(=O)C1=CC=C(CC(=O)[O-])C=C1	REAL300004518580	0	54	0.0	-72.20	403.81	8.50	-63.70
CN(CC[N@@H+](C)C1CCN(C)CC1)C(=O)C1=CC=C(CC(=O)[O-])C=C1	REAL300004518580	1	54	0.0	-70.05	401.79	8.46	-61.59
CN(CCN(C)C1CC[NH+](C)CC1)C(=O)C1=CC=C(CC(=O)[O-])C=C1	REAL300004518580	1	54	0.0	-74.89	404.25	8.60	-66.29
CN(CC[N@H+](C)C1CCN(C)CC1)C(=O)C1=CC=C(C=CC(=O)[O-])C=C1	REAL300004518581	0	55	0.0	-78.29	413.76	9.02	-69.27
CN(CC[N@@H+](C)C1CCN(C)CC1)C(=O)C1=CC=C(C=CC(=O)[O-])C=C1	REAL300004518581	1	55	0.0	-76.21	411.70	8.96	-67.25
CN(CCN(C)C1CC[NH+](C)CC1)C(=O)C1=CC=C(C=CC(=O)[O-])C=C1	REAL300004518581	1	55	0.0	-74.36	412.79	9.11	-65.25
CN(CC[N@H+](C)C1CCN(C)CC1)C(=O)C=CC1=CC(C(=O)[O-])=CO1	REAL300004518582	0	52	0.0	-73.56	401.44	7.51	-66.05
CN(CC[N@@H+](C)C1CCN(C)CC1)C(=O)C=CC1=CC(C(=O)[O-])=CO1	REAL300004518582	1	52	0.0	-72.19	401.44	7.50	-64.69
CN(CCN(C)C1CC[NH+](C)CC1)C(=O)C=CC1=CC(C(=O)[O-])=CO1	REAL300004518582	1	52	0.0	-73.43	399.18	7.43	-66.00
CN(CC[N@H+](C)C1CCN(C)CC1)C(=O)C1=CC=CC=C1CCC(=O)[O-]	REAL300004518583	0	57	0.0	-69.90	420.30	9.22	-60.68
CN(CC[N@@H+](C)C1CCN(C)CC1)C(=O)C1=CC=CC=C1CCC(=O)[O-]	REAL300004518583	1	57	0.0	-65.94	420.31	9.23	-56.71
CN(CCN(C)C1CC[NH+](C)CC1)C(=O)C1=CC=CC=C1CCC(=O)[O-]	REAL300004518583	1	57	0.0	-67.60	420.60	9.33	-58.27
CN(CC[N@H+](C)C1CCN(C)CC1)C(=O)COCC1=C(C(=O)[O-])N=CO1	REAL300004518584	0	54	0.0	-81.86	416.27	3.86	-78.00
CN(CC[N@@H+](C)C1CCN(C)CC1)C(=O)COCC1=C(C(=O)[O-])N=CO1	REAL300004518584	1	54	0.0	-79.91	416.27	3.87	-76.04
CN(CCN(C)C1CC[NH+](C)CC1)C(=O)COCC1=C(C(=O)[O-])N=CO1	REAL300004518584	1	54	0.0	-83.97	416.57	3.96	-80.01
CN(CC[N@H+](C)C1CCN(C)CC1)C(=O)C=CC1=CC=C(C(=O)[O-])O1	REAL300004518585	0	52	0.0	-70.60	403.00	7.87	-62.73
CN(CC[N@@H+](C)C1CCN(C)CC1)C(=O)C=CC1=CC=C(C(=O)[O-])O1	REAL300004518585	1	52	0.0	-69.89	403.01	7.86	-62.03
CN(CCN(C)C1CC[NH+](C)CC1)C(=O)C=CC1=CC=C(C(=O)[O-])O1	REAL300004518585	1	52	0.0	-71.76	400.76	7.80	-63.96
CN(CC[N@H+](C)C1CCN(C)CC1)C(=O)[C@H]1CC[C@@H](C(=O)[O-])C1	REAL300004518586	0	54	0.0	-75.49	388.48	7.49	-68.00
CN(CC[N@@H+](C)C1CCN(C)CC1)C(=O)[C@H]1CC[C@@H](C(=O)[O-])C1	REAL300004518586	1	54	0.0	-77.48	388.48	7.48	-70.00
CN(CCN(C)C1CC[NH+](C)CC1)C(=O)[C@H]1CC[C@@H](C(=O)[O-])C1	REAL300004518586	1	54	0.0	-81.84	384.80	7.39	-74.45
CC1=CC=C(C(=O)N(C)CC[N@H+](C)C2CCN(C)CC2)C=C1C(=O)[O-]	REAL300004518587	0	54	0.0	-79.79	395.76	8.21	-71.58
CC1=CC=C(C(=O)N(C)CC[N@@H+](C)C2CCN(C)CC2)C=C1C(=O)[O-]	REAL300004518587	1	54	0.0	-77.78	395.76	8.22	-69.56
CC1=CC=C(C(=O)N(C)CCN(C)C2CC[NH+](C)CC2)C=C1C(=O)[O-]	REAL300004518587	1	54	0.0	-76.55	396.07	8.31	-68.24
CN(CC[N@H+](C)C1CCN(C)CC1)C(=O)C1=CN=CC(C(=O)[O-])=C1	REAL300004518588	0	50	0.0	-63.11	376.62	5.94	-57.17
CN(CC[N@@H+](C)C1CCN(C)CC1)C(=O)C1=CN=CC(C(=O)[O-])=C1	REAL300004518588	1	50	0.0	-72.06	375.40	5.82	-66.24
CN(CCN(C)C1CC[NH+](C)CC1)C(=O)C1=CN=CC(C(=O)[O-])=C1	REAL300004518588	1	50	0.0	-72.08	372.91	5.75	-66.33
CC1=NC=C(C(=O)[O-])C=C1C(=O)N(C)CC[N@H+](C)C1CCN(C)CC1	REAL300004518589	0	53	0.0	-65.88	395.99	6.60	-59.28
CC1=NC=C(C(=O)[O-])C=C1C(=O)N(C)CC[N@@H+](C)C1CCN(C)CC1	REAL300004518589	1	53	0.0	-66.53	395.98	6.59	-59.94
CC1=NC=C(C(=O)[O-])C=C1C(=O)N(C)CCN(C)C1CC[NH+](C)CC1	REAL300004518589	1	53	0.0	-68.90	396.29	6.70	-62.20
CN(CC[N@H+](C)C1CCN(C)CC1)C(=O)CN1C=CC(C(=O)[O-])=N1	REAL300004518590	0	51	0.0	-87.54	389.31	6.21	-81.33
CN(CC[N@@H+](C)C1CCN(C)CC1)C(=O)CN1C=CC(C(=O)[O-])=N1	REAL300004518590	1	51	0.0	-84.61	389.31	6.20	-78.41
CN(CCN(C)C1CC[NH+](C)CC1)C(=O)CN1C=CC(C(=O)[O-])=N1	REAL300004518590	1	51	0.0	-88.08	387.04	6.13	-81.95
CN(CC[N@H+](C)C1CCN(C)CC1)C(=O)CCCN1C=CC(C(=O)[O-])=N1	REAL300004518591	0	57	0.0	-88.85	433.19	7.62	-81.23
CN(CC[N@@H+](C)C1CCN(C)CC1)C(=O)CCCN1C=CC(C(=O)[O-])=N1	REAL300004518591	1	57	0.0	-86.29	432.92	7.62	-78.67
CN(CCN(C)C1CC[NH+](C)CC1)C(=O)CCCN1C=CC(C(=O)[O-])=N1	REAL300004518591	1	57	0.0	-86.46	433.49	7.73	-78.73
CN(CC[N@H+](C)C1CCN(C)CC1)C(=O)[C@H]1CC[C@H]1C(=O)[O-]	REAL300004518592	0	51	0.0	-51.55	370.92	6.93	-44.62
CN(CC[N@@H+](C)C1CCN(C)CC1)C(=O)[C@H]1CC[C@H]1C(=O)[O-]	REAL300004518592	1	51	0.0	-57.28	369.29	6.82	-50.46
CN(CCN(C)C1CC[NH+](C)CC1)C(=O)[C@H]1CC[C@H]1C(=O)[O-]	REAL300004518592	1	51	0.0	-71.05	369.60	6.92	-64.13
CN(CC[N@H+](C)C1CCN(C)CC1)C(=O)[C@H]1CC[C@@H](CCC(=O)[O-])O1	REAL300004518593	0	58	0.0	-79.44	423.56	7.87	-71.57
CN(CC[N@@H+](C)C1CCN(C)CC1)C(=O)[C@H]1CC[C@@H](CCC(=O)[O-])O1	REAL300004518593	1	58	0.0	-76.98	424.17	7.89	-69.09
CN(CCN(C)C1CC[NH+](C)CC1)C(=O)[C@H]1CC[C@@H](CCC(=O)[O-])O1	REAL300004518593	1	58	0.0	-80.32	421.51	7.82	-72.50
CN(CC[N@H+](C)C1CCN(C)CC1)C(=O)CC[C@@H]1C[C@H](C(=O)[O-])CO1	REAL300004518594	0	58	0.0	-71.27	426.31	6.90	-64.37
CN(CC[N@@H+](C)C1CCN(C)CC1)C(=O)CC[C@@H]1C[C@H](C(=O)[O-])CO1	REAL300004518594	1	58	0.0	-69.90	426.31	6.89	-63.01
CN(CCN(C)C1CC[NH+](C)CC1)C(=O)CC[C@@H]1C[C@H](C(=O)[O-])CO1	REAL300004518594	1	58	0.0	-77.67	426.62	6.98	-70.69
CN(CC[N@H+](C)C1CCN(C)CC1)C(=O)[C@H]1CC[C@H]1C(=O)[O-]	REAL300004518595	0	51	0.0	-51.55	370.92	6.93	-44.62
CN(CC[N@@H+](C)C1CCN(C)CC1)C(=O)[C@H]1CC[C@H]1C(=O)[O-]	REAL300004518595	1	51	0.0	-57.28	369.29	6.82	-50.46
CN(CCN(C)C1CC[NH+](C)CC1)C(=O)[C@H]1CC[C@H]1C(=O)[O-]	REAL300004518595	1	51	0.0	-71.05	369.60	6.92	-64.13
CC1=C(C(=O)N(C)CC[N@H+](C)C2CCN(C)CC2)OC(C(=O)[O-])=C1	REAL300004518596	0	51	0.0	-64.79	385.48	7.20	-57.59
CC1=C(C(=O)N(C)CC[N@@H+](C)C2CCN(C)CC2)OC(C(=O)[O-])=C1	REAL300004518596	1	51	0.0	-65.37	385.49	7.18	-58.19
CC1=C(C(=O)N(C)CCN(C)C2CC[NH+](C)CC2)OC(C(=O)[O-])=C1	REAL300004518596	1	51	0.0	-66.66	382.40	7.14	-59.52
CN(CC[N@H+](C)C1CCN(C)CC1)C(=O)[C@@H]1C2C=CC(CC2)[C@@H]1C(=O)[O-]	REAL300004518597	0	59	0.0	-52.03	411.95	9.36	-42.67
CN(CC[N@@H+](C)C1CCN(C)CC1)C(=O)[C@@H]1C2C=CC(CC2)[C@@H]1C(=O)[O-]	REAL300004518597	1	59	0.0	-46.10	413.66	9.18	-36.92
CN(CCN(C)C1CC[NH+](C)CC1)C(=O)[C@@H]1C2C=CC(CC2)[C@@H]1C(=O)[O-]	REAL300004518597	1	59	0.0	-75.85	412.18	9.32	-66.53
CC(C)C(C(=O)[O-])C(=O)N(C)CC[N@H+](C)C1CCN(C)CC1	REAL300004518598	0	53	0.0	-53.87	380.09	6.92	-46.95
CC(C)C(C(=O)[O-])C(=O)N(C)CC[N@@H+](C)C1CCN(C)CC1	REAL300004518598	1	53	0.0	-59.57	374.21	6.84	-52.73
CC(C)C(C(=O)[O-])C(=O)N(C)CCN(C)C1CC[NH+](C)CC1	REAL300004518598	1	53	0.0	-69.39	385.65	7.04	-62.35
CN(CC[N@H+](C)C1CCN(C)CC1)C(=O)[C@H]1CCCC[C@H]1C(=O)[O-]	REAL300004518599	0	57	0.0	-72.18	393.61	8.57	-63.61
CN(CC[N@@H+](C)C1CCN(C)CC1)C(=O)[C@H]1CCCC[C@H]1C(=O)[O-]	REAL300004518599	1	57	0.0	-69.77	393.61	8.58	-61.19
CN(CCN(C)C1CC[NH+](C)CC1)C(=O)[C@H]1CCCC[C@H]1C(=O)[O-]	REAL300004518599	1	57	0.0	-77.93	393.92	8.69	-69.24
CN(CC[N@H+](C)C1CCN(C)CC1)C(=O)C1(C(=O)[O-])CC1C1=CC=CC=C1	REAL300004518601	0	58	0.0	-59.29	425.89	9.51	-49.78
CN(CC[N@@H+](C)C1CCN(C)CC1)C(=O)C1(C(=O)[O-])CC1C1=CC=CC=C1	REAL300004518601	1	58	0.0	-65.55	429.58	9.66	-55.89
CN(CCN(C)C1CC[NH+](C)CC1)C(=O)C1(C(=O)[O-])CC1C1=CC=CC=C1	REAL300004518601	1	58	0.0	-66.45	426.75	9.54	-56.91
CN(CC[N@H+](C)C1CCN(C)CC1)C(=O)C1=C(CC(=O)[O-])C2=CC=CC=C2N1	REAL300004518602	0	58	0.0	-75.49	439.07	8.38	-67.11
CN(CC[N@@H+](C)C1CCN(C)CC1)C(=O)C1=C(CC(=O)[O-])C2=CC=CC=C2N1	REAL300004518602	1	58	0.0	-73.75	439.08	8.39	-65.36
CN(CCN(C)C1CC[NH+](C)CC1)C(=O)C1=C(CC(=O)[O-])C2=CC=CC=C2N1	REAL300004518602	1	58	0.0	-84.07	441.87	8.58	-75.49
CN(CC[N@H+](C)C1CCN(C)CC1)C(=O)CN1C=C(C(=O)[O-])C2=CC=CC=C21	REAL300004518603	0	58	0.0	-89.49	441.52	10.18	-79.31
CN(CC[N@@H+](C)C1CCN(C)CC1)C(=O)CN1C=C(C(=O)[O-])C2=CC=CC=C21	REAL300004518603	1	58	0.0	-87.22	441.52	10.18	-77.04
CN(CCN(C)C1CC[NH+](C)CC1)C(=O)CN1C=C(C(=O)[O-])C2=CC=CC=C21	REAL300004518603	1	58	0.0	-87.51	439.00	10.10	-77.41
CN(CC[N@H+](C)C1CCN(C)CC1)C(=O)C1CC2(CC2C(=O)[O-])C1	REAL300004518604	0	55	0.0	-73.97	401.03	9.21	-64.76
CN(CC[N@@H+](C)C1CCN(C)CC1)C(=O)C1CC2(CC2C(=O)[O-])C1	REAL300004518604	1	55	0.0	-69.70	407.99	8.51	-61.19
CN(CCN(C)C1CC[NH+](C)CC1)C(=O)C1CC2(CC2C(=O)[O-])C1	REAL300004518604	1	55	0.0	-78.50	401.35	9.31	-69.19
CN(CC[N@H+](C)C1CCN(C)CC1)C(=O)[C@H]1C[C@@H](C(=O)[O-])C1	REAL300004518605	0	51	0.0	-74.26	375.20	7.07	-67.19
CN(CC[N@@H+](C)C1CCN(C)CC1)C(=O)[C@H]1C[C@@H](C(=O)[O-])C1	REAL300004518605	1	51	0.0	-72.38	375.20	7.08	-65.30
CN(CCN(C)C1CC[NH+](C)CC1)C(=O)[C@H]1C[C@@H](C(=O)[O-])C1	REAL300004518605	1	51	0.0	-73.32	371.32	6.94	-66.38
CC(C)[C@@]1(C(=O)[O-])C[C@@H]1C(=O)N(C)CC[N@H+](C)C1CCN(C)CC1	REAL300004518606	0	57	0.0	-74.65	414.05	9.00	-65.65
CC(C)[C@@]1(C(=O)[O-])C[C@@H]1C(=O)N(C)CC[N@@H+](C)C1CCN(C)CC1	REAL300004518606	1	57	0.0	-71.66	414.06	9.00	-62.66
CC(C)[C@@]1(C(=O)[O-])C[C@@H]1C(=O)N(C)CCN(C)C1CC[NH+](C)CC1	REAL300004518606	1	57	0.0	-80.84	414.35	9.10	-71.74
CC1=CC=C(C(=O)[O-])C=C1C(=O)N(C)CC[N@H+](C)C1CCN(C)CC1	REAL300004518607	0	54	0.0	-69.32	401.33	8.32	-61.00
CC1=CC=C(C(=O)[O-])C=C1C(=O)N(C)CC[N@@H+](C)C1CCN(C)CC1	REAL300004518607	1	54	0.0	-68.77	400.70	8.37	-60.40
CC1=CC=C(C(=O)[O-])C=C1C(=O)N(C)CCN(C)C1CC[NH+](C)CC1	REAL300004518607	1	54	0.0	-72.91	400.90	8.49	-64.42
CN(CC[N@H+](C)C1CCN(C)CC1)C(=O)C1CC(C)(C(=O)[O-])C1	REAL300004518608	0	54	0.0	-66.11	391.10	7.43	-58.68
CN(CC[N@@H+](C)C1CCN(C)CC1)C(=O)C1CC(C)(C(=O)[O-])C1	REAL300004518608	1	54	0.0	-67.24	391.10	7.41	-59.83
CN(CCN(C)C1CC[NH+](C)CC1)C(=O)C1CC(C)(C(=O)[O-])C1	REAL300004518608	1	54	0.0	-70.35	389.43	7.38	-62.97
CN(CC[N@H+](C)C1CCN(C)CC1)C(=O)C1=C(C(=O)[O-])SC=C1	REAL300004518609	0	48	0.0	-66.36	370.78	7.69	-58.67
CN(CC[N@@H+](C)C1CCN(C)CC1)C(=O)C1=C(C(=O)[O-])SC=C1	REAL300004518609	1	48	0.0	-68.86	370.79	7.69	-61.17
CN(CCN(C)C1CC[NH+](C)CC1)C(=O)C1=C(C(=O)[O-])SC=C1	REAL300004518609	1	48	0.0	-71.34	370.64	7.75	-63.59
CN(CC[N@H+](C)C1CCN(C)CC1)C(=O)C1=CC(C(=O)[O-])=NN1	REAL300004518610	0	48	0.0	-78.38	363.06	4.62	-73.76
CN(CC[N@@H+](C)C1CCN(C)CC1)C(=O)C1=CC(C(=O)[O-])=NN1	REAL300004518610	1	48	0.0	-79.77	363.06	4.59	-75.18
CN(CCN(C)C1CC[NH+](C)CC1)C(=O)C1=CC(C(=O)[O-])=NN1	REAL300004518610	1	48	0.0	-74.98	363.14	4.70	-70.28
CC1=C(C(=O)[O-])C=NC=C1C(=O)N(C)CC[N@H+](C)C1CCN(C)CC1	REAL300004518611	0	53	0.0	-69.80	390.57	6.46	-63.34
CC1=C(C(=O)[O-])C=NC=C1C(=O)N(C)CC[N@@H+](C)C1CCN(C)CC1	REAL300004518611	1	53	0.0	-71.08	390.58	6.44	-64.64
CC1=C(C(=O)[O-])C=NC=C1C(=O)N(C)CCN(C)C1CC[NH+](C)CC1	REAL300004518611	1	53	0.0	-67.21	391.23	6.50	-60.71
CCCC(C(=O)[O-])C(=O)N(C)CC[N@H+](C)C1CCN(C)CC1	REAL300004518612	0	53	0.0	-55.92	387.47	7.17	-48.75
CCCC(C(=O)[O-])C(=O)N(C)CC[N@@H+](C)C1CCN(C)CC1	REAL300004518612	1	53	0.0	-58.72	385.77	7.11	-51.61
CCCC(C(=O)[O-])C(=O)N(C)CCN(C)C1CC[NH+](C)CC1	REAL300004518612	1	53	0.0	-67.46	382.05	7.21	-60.25
CC1=CC(C(=O)[O-])=CC=C1C(=O)N(C)CC[N@H+](C)C1CCN(C)CC1	REAL300004518613	0	54	0.0	-74.04	400.69	8.40	-65.64
CC1=CC(C(=O)[O-])=CC=C1C(=O)N(C)CC[N@@H+](C)C1CCN(C)CC1	REAL300004518613	1	54	0.0	-74.01	400.71	8.31	-65.70
CC1=CC(C(=O)[O-])=CC=C1C(=O)N(C)CCN(C)C1CC[NH+](C)CC1	REAL300004518613	1	54	0.0	-75.10	401.00	8.51	-66.59
CN(CC[N@H+](C)C1CCN(C)CC1)C(=O)C1=CC=C(C(=O)[O-])C=C1Cl	REAL300004518614	0	51	0.0	-72.20	392.48	8.20	-64.00
CN(CC[N@@H+](C)C1CCN(C)CC1)C(=O)C1=CC=C(C(=O)[O-])C=C1Cl	REAL300004518614	1	51	0.0	-73.42	392.48	8.18	-65.24
CN(CCN(C)C1CC[NH+](C)CC1)C(=O)C1=CC=C(C(=O)[O-])C=C1Cl	REAL300004518614	1	51	0.0	-74.16	392.78	8.29	-65.87
CN(CC[N@H+](C)C1CCN(C)CC1)C(=O)C1CC2(CC(C(=O)[O-])C2)C1	REAL300004518615	0	58	0.0	-74.16	423.75	8.93	-65.23
CN(CC[N@@H+](C)C1CCN(C)CC1)C(=O)C1CC2(CC(C(=O)[O-])C2)C1	REAL300004518615	1	58	0.0	-75.17	422.91	8.87	-66.30
CN(CCN(C)C1CC[NH+](C)CC1)C(=O)C1CC2(CC(C(=O)[O-])C2)C1	REAL300004518615	1	58	0.0	-73.70	424.35	9.03	-64.67
COC1=CC(C(=O)[O-])=NC(C(=O)N(C)CC[N@H+](C)C2CCN(C)CC2)=C1	REAL300004518616	0	54	0.0	-60.27	408.46	6.27	-54.00
COC1=CC(C(=O)[O-])=NC(C(=O)N(C)CC[N@@H+](C)C2CCN(C)CC2)=C1	REAL300004518616	1	54	0.0	-59.95	408.46	6.30	-53.65
COC1=CC(C(=O)[O-])=NC(C(=O)N(C)CCN(C)C2CC[NH+](C)CC2)=C1	REAL300004518616	1	54	0.0	-65.00	405.94	6.19	-58.81
CN(CC[N@H+](C)C1CCN(C)CC1)C(=O)C1=CC=C(C(=O)[O-])N1C	REAL300004518617	0	52	0.0	-75.47	380.74	6.95	-68.52
CN(CC[N@@H+](C)C1CCN(C)CC1)C(=O)C1=CC=C(C(=O)[O-])N1C	REAL300004518617	1	52	0.0	-74.03	380.75	6.96	-67.07
CN(CCN(C)C1CC[NH+](C)CC1)C(=O)C1=CC=C(C(=O)[O-])N1C	REAL300004518617	1	52	0.0	-72.06	381.11	7.07	-64.99
CN(CC[N@H+](C)C1CCN(C)CC1)C(=O)C1(C(=O)[O-])CC=CC1	REAL300004518618	0	52	0.0	-52.74	370.57	7.09	-45.65
CN(CC[N@@H+](C)C1CCN(C)CC1)C(=O)C1(C(=O)[O-])CC=CC1	REAL300004518618	1	52	0.0	-58.47	370.84	7.09	-51.38
CN(CCN(C)C1CC[NH+](C)CC1)C(=O)C1(C(=O)[O-])CC=CC1	REAL300004518618	1	52	0.0	-69.18	368.30	7.01	-62.17
CN(CC[N@H+](C)C1CCN(C)CC1)C(=O)C1=CC=C(CCC(=O)[O-])C=C1	REAL300004518619	0	57	0.0	-73.40	425.21	9.31	-64.09
CN(CC[N@@H+](C)C1CCN(C)CC1)C(=O)C1=CC=C(CCC(=O)[O-])C=C1	REAL300004518619	1	57	0.0	-73.11	423.19	9.27	-63.84
CN(CCN(C)C1CC[NH+](C)CC1)C(=O)C1=CC=C(CCC(=O)[O-])C=C1	REAL300004518619	1	57	0.0	-75.22	425.65	9.41	-65.81
CC1=NNC(C(=O)N(C)CC[N@H+](C)C2CCN(C)CC2)=C1C(=O)[O-]	REAL300004518620	0	51	0.0	-63.11	385.66	4.64	-58.47
CC1=NNC(C(=O)N(C)CC[N@@H+](C)C2CCN(C)CC2)=C1C(=O)[O-]	REAL300004518620	1	51	0.0	-61.98	385.65	4.64	-57.34
CC1=C(C(=O)[O-])C(C(=O)N(C)CC[N@H+](C)C2CCN(C)CC2)=NN1	REAL300004518620	1	51	0.0	-72.57	378.71	6.30	-66.27
CC1=C(C(=O)[O-])C(C(=O)N(C)CC[N@@H+](C)C2CCN(C)CC2)=NN1	REAL300004518620	1	51	0.0	-69.79	378.71	6.30	-63.49
CN(CC[N@H+](C)C1CCN(C)CC1)C(=O)CC1(CC(=O)[O-])CC1	REAL300004518621	0	54	0.0	-64.58	395.16	7.85	-56.73
CN(CC[N@@H+](C)C1CCN(C)CC1)C(=O)CC1(CC(=O)[O-])CC1	REAL300004518621	1	54	0.0	-66.18	395.16	7.84	-58.34
CN(CCN(C)C1CC[NH+](C)CC1)C(=O)CC1(CC(=O)[O-])CC1	REAL300004518621	1	54	0.0	-64.04	397.48	7.94	-56.10
CN(CC[N@H+](C)C1CCN(C)CC1)C(=O)C1CC2(C1)C(C(=O)[O-])C2(F)F	REAL300004518622	0	55	0.0	-71.24	416.86	8.56	-62.68
CN(CC[N@@H+](C)C1CCN(C)CC1)C(=O)C1CC2(C1)C(C(=O)[O-])C2(F)F	REAL300004518622	1	55	0.0	-69.56	417.13	8.55	-61.01
CN(CCN(C)C1CC[NH+](C)CC1)C(=O)C1CC2(C1)C(C(=O)[O-])C2(F)F	REAL300004518622	1	55	0.0	-74.92	414.33	8.46	-66.46
CN(CC[N@H+](C)C1CCN(C)CC1)C(=O)C1=CSC(C(=O)[O-])=N1	REAL300004518623	0	47	0.0	-60.12	370.81	5.78	-54.34
CN(CC[N@@H+](C)C1CCN(C)CC1)C(=O)C1=CSC(C(=O)[O-])=N1	REAL300004518623	1	47	0.0	-59.57	370.33	5.83	-53.74
CN(CCN(C)C1CC[NH+](C)CC1)C(=O)C1=CSC(C(=O)[O-])=N1	REAL300004518623	1	47	0.0	-64.35	367.80	5.74	-58.61
COC(C(=O)[O-])C(=O)N(C)CC[N@H+](C)C1CCN(C)CC1	REAL300004518624	0	48	0.0	-55.55	352.55	5.44	-50.11
COC(C(=O)[O-])C(=O)N(C)CC[N@@H+](C)C1CCN(C)CC1	REAL300004518624	1	48	0.0	-57.15	355.06	5.46	-51.69
COC(C(=O)[O-])C(=O)N(C)CCN(C)C1CC[NH+](C)CC1	REAL300004518624	1	48	0.0	-65.47	352.86	5.54	-59.93
CN(CC[N@H+](C)C1CCN(C)CC1)C(=O)[C@@]1(C)C[C@H]1C(=O)[O-]	REAL300004518625	0	51	0.0	-71.27	370.93	7.60	-63.67
CN(CC[N@@H+](C)C1CCN(C)CC1)C(=O)[C@@]1(C)C[C@H]1C(=O)[O-]	REAL300004518625	1	51	0.0	-74.19	370.93	7.60	-66.59
CN(CCN(C)C1CC[NH+](C)CC1)C(=O)[C@@]1(C)C[C@H]1C(=O)[O-]	REAL300004518625	1	51	0.0	-75.66	371.32	7.72	-67.94
CC1=C(C(=O)N(C)CC[N@H+](C)C2CCN(C)CC2)C=C(C(=O)[O-])S1	REAL300004518626	0	51	0.0	-65.73	388.29	7.56	-58.17
CC1=C(C(=O)N(C)CC[N@@H+](C)C2CCN(C)CC2)C=C(C(=O)[O-])S1	REAL300004518626	1	51	0.0	-67.42	392.63	7.59	-59.83
CC1=C(C(=O)N(C)CCN(C)C2CC[NH+](C)CC2)C=C(C(=O)[O-])S1	REAL300004518626	1	51	0.0	-67.03	392.34	7.68	-59.35
CN(CC[N@H+](C)C1CCN(C)CC1)C(=O)C1=CC2=C(SC(C(=O)[O-])=C2)S1	REAL300004518627	0	51	0.0	-78.45	408.57	8.17	-70.28
CN(CC[N@@H+](C)C1CCN(C)CC1)C(=O)C1=CC2=C(SC(C(=O)[O-])=C2)S1	REAL300004518627	1	51	0.0	-79.84	408.57	8.16	-71.68
CN(CCN(C)C1CC[NH+](C)CC1)C(=O)C1=CC2=C(SC(C(=O)[O-])=C2)S1	REAL300004518627	1	51	0.0	-79.30	408.87	8.27	-71.03
COC1=CC(C(=O)[O-])=C(Cl)C(C(=O)N(C)CC[N@H+](C)C2CCN(C)CC2)=C1	REAL300004518628	0	55	0.0	-73.66	417.70	7.35	-66.31
COC1=CC(C(=O)[O-])=C(Cl)C(C(=O)N(C)CC[N@@H+](C)C2CCN(C)CC2)=C1	REAL300004518628	1	55	0.0	-75.49	417.70	7.36	-68.13
COC1=CC(C(=O)[O-])=C(Cl)C(C(=O)N(C)CCN(C)C2CC[NH+](C)CC2)=C1	REAL300004518628	1	55	0.0	-68.71	422.89	7.47	-61.24
CC1=C(C(=O)[O-])C=CC(F)=C1C(=O)N(C)CC[N@H+](C)C1CCN(C)CC1	REAL300004518629	0	54	0.0	-65.18	411.50	8.42	-56.76
CC1=C(C(=O)[O-])C=CC(F)=C1C(=O)N(C)CC[N@@H+](C)C1CCN(C)CC1	REAL300004518629	1	54	0.0	-66.93	411.51	8.44	-58.49
CC1=C(C(=O)[O-])C=CC(F)=C1C(=O)N(C)CCN(C)C1CC[NH+](C)CC1	REAL300004518629	1	54	0.0	-64.85	405.14	8.25	-56.60
CN(CC[N@H+](C)C1CCN(C)CC1)C(=O)C1=CC2=C(C(=O)[O-])C=CC=C2S1	REAL300004518630	0	54	0.0	-81.75	413.90	8.89	-72.86
CN(CC[N@@H+](C)C1CCN(C)CC1)C(=O)C1=CC2=C(C(=O)[O-])C=CC=C2S1	REAL300004518630	1	54	0.0	-84.00	413.90	8.87	-75.13
CN(CCN(C)C1CC[NH+](C)CC1)C(=O)C1=CC2=C(C(=O)[O-])C=CC=C2S1	REAL300004518630	1	54	0.0	-80.74	414.02	8.96	-71.78
CN(CC[N@H+](C)C1CCN(C)CC1)C(=O)CCC1=CC=CN=C1C(=O)[O-]	REAL300004518631	0	56	0.0	-69.96	416.79	7.53	-62.43
CN(CC[N@@H+](C)C1CCN(C)CC1)C(=O)CCC1=CC=CN=C1C(=O)[O-]	REAL300004518631	1	56	0.0	-68.40	417.07	7.55	-60.85
CN(CCN(C)C1CC[NH+](C)CC1)C(=O)CCC1=CC=CN=C1C(=O)[O-]	REAL300004518631	1	56	0.0	-81.29	414.11	7.47	-73.82
CN(CC[N@H+](C)C1CCN(C)CC1)C(=O)C12CC(C(=O)[O-])(C1)CO2	REAL300004518632	0	53	0.0	-68.32	391.18	5.97	-62.35
CN(CC[N@@H+](C)C1CCN(C)CC1)C(=O)C12CC(C(=O)[O-])(C1)CO2	REAL300004518632	1	53	0.0	-67.01	391.18	5.98	-61.03
CN(CCN(C)C1CC[NH+](C)CC1)C(=O)C12CC(C(=O)[O-])(C1)CO2	REAL300004518632	1	53	0.0	-68.39	388.65	5.89	-62.50
CN(CC[N@H+](C)C1CCN(C)CC1)C(=O)/C=C/C1=CC=C(C(=O)[O-])C=C1	REAL300004518633	0	55	0.0	-77.53	417.21	9.26	-68.27
CN(CC[N@@H+](C)C1CCN(C)CC1)C(=O)/C=C/C1=CC=C(C(=O)[O-])C=C1	REAL300004518633	1	55	0.0	-77.31	416.93	9.25	-68.06
CN(CCN(C)C1CC[NH+](C)CC1)C(=O)/C=C/C1=CC=C(C(=O)[O-])C=C1	REAL300004518633	1	55	0.0	-76.82	414.68	9.19	-67.63
CC1CC1(C(=O)[O-])C(=O)N(C)CC[N@H+](C)C1CCN(C)CC1	REAL300004518634	0	51	0.0	-58.02	370.69	6.82	-51.20
CC1CC1(C(=O)[O-])C(=O)N(C)CC[N@@H+](C)C1CCN(C)CC1	REAL300004518634	1	51	0.0	-60.23	374.29	6.92	-53.31
CC1CC1(C(=O)[O-])C(=O)N(C)CCN(C)C1CC[NH+](C)CC1	REAL300004518634	1	51	0.0	-64.98	370.04	6.68	-58.30
CN(CC[N@H+](C)C1CCN(C)CC1)C(=O)C1(C(=O)[O-])CC2(CCC2)C1	REAL300004518635	0	58	0.0	-50.17	407.16	8.33	-41.84
CN(CC[N@@H+](C)C1CCN(C)CC1)C(=O)C1(C(=O)[O-])CC2(CCC2)C1	REAL300004518635	1	58	0.0	-51.11	411.43	8.40	-42.71
CN(CCN(C)C1CC[NH+](C)CC1)C(=O)C1(C(=O)[O-])CC2(CCC2)C1	REAL300004518635	1	58	0.0	-64.76	410.60	8.34	-56.42
CN(CC[N@H+](C)C1CCN(C)CC1)C(=O)C1=C(C(=O)[O-])C=NN1C	REAL300004518636	0	51	0.0	-69.31	390.49	5.49	-63.82
CN(CC[N@@H+](C)C1CCN(C)CC1)C(=O)C1=C(C(=O)[O-])C=NN1C	REAL300004518636	1	51	0.0	-71.03	390.49	5.49	-65.54
CN(CCN(C)C1CC[NH+](C)CC1)C(=O)C1=C(C(=O)[O-])C=NN1C	REAL300004518636	1	51	0.0	-80.56	390.79	5.60	-74.96
CN(CC[N@H+](C)C1CCN(C)CC1)C(=O)C1=CC2=C(N1)C(C(=O)[O-])=CS2	REAL300004518637	0	52	0.0	-67.03	404.31	7.36	-59.67
CN(CC[N@@H+](C)C1CCN(C)CC1)C(=O)C1=CC2=C(N1)C(C(=O)[O-])=CS2	REAL300004518637	1	52	0.0	-67.47	404.31	7.36	-60.11
CN(CCN(C)C1CC[NH+](C)CC1)C(=O)C1=CC2=C(N1)C(C(=O)[O-])=CS2	REAL300004518637	1	52	0.0	-68.87	404.33	7.45	-61.42
CN(CC[N@H+](C)C1CCN(C)CC1)C(=O)C1=CC2=C(C=C(C(=O)[O-])S2)N1	REAL300004518638	0	52	0.0	-77.56	404.33	7.48	-70.08
CN(CC[N@@H+](C)C1CCN(C)CC1)C(=O)C1=CC2=C(C=C(C(=O)[O-])S2)N1	REAL300004518638	1	52	0.0	-76.71	403.98	7.48	-69.23
CN(CCN(C)C1CC[NH+](C)CC1)C(=O)C1=CC2=C(C=C(C(=O)[O-])S2)N1	REAL300004518638	1	52	0.0	-76.40	404.81	7.59	-68.81
CN(CC[N@H+](C)C1CCN(C)CC1)C(=O)C1=CC2=C(N1)C(C(=O)[O-])=CO2	REAL300004518639	0	52	0.0	-68.73	395.12	6.49	-62.24
CN(CC[N@@H+](C)C1CCN(C)CC1)C(=O)C1=CC2=C(N1)C(C(=O)[O-])=CO2	REAL300004518639	1	52	0.0	-68.70	395.46	6.50	-62.20
CN(CCN(C)C1CC[NH+](C)CC1)C(=O)C1=CC2=C(N1)C(C(=O)[O-])=CO2	REAL300004518639	1	52	0.0	-68.90	395.76	6.60	-62.30
CC1=C(C(=O)[O-])C=CC=C1C(=O)N(C)CC[N@H+](C)C1CCN(C)CC1	REAL300004518640	0	54	0.0	-75.31	395.50	8.22	-67.09
CC1=C(C(=O)[O-])C=CC=C1C(=O)N(C)CC[N@@H+](C)C1CCN(C)CC1	REAL300004518640	1	54	0.0	-73.67	395.49	8.21	-65.46
CC1=C(C(=O)[O-])C=CC=C1C(=O)N(C)CCN(C)C1CC[NH+](C)CC1	REAL300004518640	1	54	0.0	-71.62	395.81	8.31	-63.31
CN(CC[N@H+](C)C1CCN(C)CC1)C(=O)C=CC1=CC=C(C(=O)[O-])N=C1	REAL300004518641	0	54	0.0	-79.11	412.97	7.48	-71.63
CN(CC[N@@H+](C)C1CCN(C)CC1)C(=O)C=CC1=CC=C(C(=O)[O-])N=C1	REAL300004518641	1	54	0.0	-77.90	412.70	7.48	-70.42
CN(CCN(C)C1CC[NH+](C)CC1)C(=O)C=CC1=CC=C(C(=O)[O-])N=C1	REAL300004518641	1	54	0.0	-77.31	413.27	7.59	-69.72
C=C1CCC1(C(=O)[O-])C(=O)N(C)CC[N@H+](C)C1CCN(C)CC1	REAL300004518642	0	52	0.0	-54.90	379.67	7.15	-47.75
C=C1CCC1(C(=O)[O-])C(=O)N(C)CC[N@@H+](C)C1CCN(C)CC1	REAL300004518642	1	52	0.0	-54.13	371.63	6.80	-47.33
C=C1CCC1(C(=O)[O-])C(=O)N(C)CCN(C)C1CC[NH+](C)CC1	REAL300004518642	1	52	0.0	-66.94	376.23	7.08	-59.86
CN(CC[N@H+](C)C1CCN(C)CC1)C(=O)C1=CC(C(=O)[O-])=CS1	REAL300004518643	0	48	0.0	-82.56	371.77	6.60	-75.96
CN(CC[N@@H+](C)C1CCN(C)CC1)C(=O)C1=CC(C(=O)[O-])=CS1	REAL300004518643	1	48	0.0	-80.79	371.77	6.61	-74.18
CN(CCN(C)C1CC[NH+](C)CC1)C(=O)C1=CC(C(=O)[O-])=CS1	REAL300004518643	1	48	0.0	-84.48	372.26	6.74	-77.74
CN(CC[N@H+](C)C1CCN(C)CC1)C(=O)[C@@H]1[C@H]2CC[C@H](O2)[C@@H]1C(=O)[O-]	REAL300004518644	0	56	0.0	-57.81	403.06	6.58	-51.23
CN(CC[N@@H+](C)C1CCN(C)CC1)C(=O)[C@@H]1[C@H]2CC[C@H](O2)[C@@H]1C(=O)[O-]	REAL300004518644	1	56	0.0	-56.05	401.66	6.84	-49.21
CN(CCN(C)C1CC[NH+](C)CC1)C(=O)[C@@H]1[C@H]2CC[C@H](O2)[C@@H]1C(=O)[O-]	REAL300004518644	1	56	0.0	-67.93	401.02	6.59	-61.34
CN(CC[N@H+](C)C1CCN(C)CC1)C(=O)C1=CC=CC2=C(C(=O)[O-])C=CC=C12	REAL300004518645	0	57	0.0	-78.20	420.92	9.79	-68.41
CN(CC[N@@H+](C)C1CCN(C)CC1)C(=O)C1=CC=CC2=C(C(=O)[O-])C=CC=C12	REAL300004518645	1	57	0.0	-77.90	421.00	9.79	-68.11
CN(CCN(C)C1CC[NH+](C)CC1)C(=O)C1=CC=CC2=C(C(=O)[O-])C=CC=C12	REAL300004518645	1	57	0.0	-78.26	421.22	9.92	-68.34
CC(C)[C@]1(C(=O)N(C)CC[N@H+](C)C2CCN(C)CC2)C[C@H]1C(=O)[O-]	REAL300004518646	0	57	0.0	-60.72	405.84	7.68	-53.04
CC(C)[C@]1(C(=O)N(C)CC[N@@H+](C)C2CCN(C)CC2)C[C@H]1C(=O)[O-]	REAL300004518646	1	57	0.0	-58.87	403.85	7.69	-51.18
CC(C)[C@]1(C(=O)N(C)CCN(C)C2CC[NH+](C)CC2)C[C@H]1C(=O)[O-]	REAL300004518646	1	57	0.0	-73.81	401.32	7.61	-66.20
CC1=CC(C(=O)[O-])=CC=C1CC(=O)N(C)CC[N@H+](C)C1CCN(C)CC1	REAL300004518647	0	57	0.0	-83.74	424.61	9.23	-74.51
CC1=CC(C(=O)[O-])=CC=C1CC(=O)N(C)CC[N@@H+](C)C1CCN(C)CC1	REAL300004518647	1	57	0.0	-81.60	424.62	9.23	-72.37
CC1=CC(C(=O)[O-])=CC=C1CC(=O)N(C)CCN(C)C1CC[NH+](C)CC1	REAL300004518647	1	57	0.0	-80.06	425.18	9.33	-70.73
CN(CC[N@H+](C)C1CCN(C)CC1)C(=O)CC1=CC(C(=O)[O-])=CS1	REAL300004518648	0	51	0.0	-80.52	399.73	7.91	-72.61
CN(CC[N@@H+](C)C1CCN(C)CC1)C(=O)CC1=CC(C(=O)[O-])=CS1	REAL300004518648	1	51	0.0	-78.16	399.45	7.89	-70.27
CN(CCN(C)C1CC[NH+](C)CC1)C(=O)CC1=CC(C(=O)[O-])=CS1	REAL300004518648	1	51	0.0	-82.19	397.19	7.83	-74.36
CN(CC[N@H+](C)C1CCN(C)CC1)C(=O)CC1=CC=C(C(=O)[O-])C(F)=C1	REAL300004518649	0	54	0.0	-85.86	412.72	8.80	-77.06
CN(CC[N@@H+](C)C1CCN(C)CC1)C(=O)CC1=CC=C(C(=O)[O-])C(F)=C1	REAL300004518649	1	54	0.0	-83.69	412.72	8.82	-74.87
CN(CCN(C)C1CC[NH+](C)CC1)C(=O)CC1=CC=C(C(=O)[O-])C(F)=C1	REAL300004518649	1	54	0.0	-84.67	410.19	8.72	-75.95
CN(CC[N@H+](C)C1CCN(C)CC1)C(=O)[C@H]1[C@@H](C(=O)[O-])C1(C)C	REAL300004518650	0	54	0.0	-58.39	389.09	7.60	-50.79
CN(CC[N@@H+](C)C1CCN(C)CC1)C(=O)[C@H]1[C@@H](C(=O)[O-])C1(C)C	REAL300004518650	1	54	0.0	-55.98	390.07	7.60	-48.38
CN(CCN(C)C1CC[NH+](C)CC1)C(=O)[C@H]1[C@@H](C(=O)[O-])C1(C)C	REAL300004518650	1	54	0.0	-77.39	387.05	7.55	-69.84
CN(CC[N@H+](C)C1CCN(C)CC1)C(=O)C1=C2CCCCC2=C(C(=O)[O-])S1	REAL300004518651	0	58	0.0	-73.49	427.45	9.12	-64.37
CN(CC[N@@H+](C)C1CCN(C)CC1)C(=O)C1=C2CCCCC2=C(C(=O)[O-])S1	REAL300004518651	1	58	0.0	-72.76	427.45	9.14	-63.62
CN(CCN(C)C1CC[NH+](C)CC1)C(=O)C1=C2CCCCC2=C(C(=O)[O-])S1	REAL300004518651	1	58	0.0	-72.61	424.92	9.05	-63.56
CN(CC[N@H+](C)C1CCN(C)CC1)C(=O)C12CCC(C(=O)[O-])(CC1)CC2	REAL300004518652	0	61	0.0	-77.03	417.89	8.43	-68.60
CN(CC[N@@H+](C)C1CCN(C)CC1)C(=O)C12CCC(C(=O)[O-])(CC1)CC2	REAL300004518652	1	61	0.0	-75.87	417.89	8.43	-67.44
CN(CCN(C)C1CC[NH+](C)CC1)C(=O)C12CCC(C(=O)[O-])(CC1)CC2	REAL300004518652	1	61	0.0	-74.55	415.36	8.35	-66.20
CC(C)CC(C[NH+](C)C)NC(=O)C1=CC=CC(OCC(=O)[O-])=C1	REAL300004518653	0	49	0.0	-85.85	380.00	8.83	-77.02
CC(C)CC(C[NH+](C)C)NC(=O)C1=CC=CC=C1SC(C)C(=O)[O-]	REAL300004518654	0	52	0.0	-81.36	396.89	10.49	-70.87
CCOC1=CC(C(=O)NC(CC(C)C)C[NH+](C)C)=CC=C1OCC(=O)[O-]	REAL300004518655	0	56	0.0	-76.29	428.39	9.95	-66.34
CC(C)CC(C[NH+](C)C)NC(=O)CCC1=CC=C(C(=O)[O-])C=C1	REAL300004518656	0	51	0.0	-81.91	394.78	10.02	-71.89
CC(C)CC(C[NH+](C)C)NC(=O)C=CC1=CC=C(C(=O)[O-])C=C1	REAL300004518657	0	49	0.0	-76.48	382.25	10.26	-66.22
CC(C)CC(C[NH+](C)C)NC(=O)CNS(=O)(=O)C1=CC=C(C(=O)[O-])C=C1	REAL300004518658	0	53	0.0	-78.54	427.44	4.91	-73.63
CC(C)CC(C[NH+](C)C)NC(=O)C1=CC(C(=O)[O-])=CC([N+](=O)[O-])=C1	REAL300004518659	0	47	0.0	-78.12	371.73	9.35	-68.77
CC(C)CC(C[NH+](C)C)NC(=O)C1=CC(C(=O)[O-])=CC([N+](=O)[O-])=C1	REAL300004518660	0	47	0.0	-78.12	371.73	9.35	-68.77
CC1=C(C(=O)[O-])C=NN1C1=CC=C(C(=O)NC(CC(C)C)C[NH+](C)C)C=C1	REAL300004518661	0	55	0.0	-85.09	423.92	10.11	-74.98
CC(C)CC(C[NH+](C)C)NC(=O)C1=CC(C(=O)[O-])=NN1C1=CC=CC=C1	REAL300004518662	0	52	0.0	-83.59	403.24	10.35	-73.24
CC(C)CC(C[NH+](C)C)NC(=O)CCC1=CC=CC=C1C(=O)[O-]	REAL300004518663	0	51	0.0	-51.91	384.80	10.18	-41.73
CC1=CC(C(=O)NC(CC(C)C)C[NH+](C)C)=CC(C)=C1OCC(=O)[O-]	REAL300004518664	0	55	0.0	-75.46	424.35	10.38	-65.08
CC(C)CC(C[NH+](C)C)NC(=O)CC1=CC=CC(C(=O)[O-])=C1	REAL300004518665	0	48	0.0	-82.27	373.53	9.28	-72.99
CC(C)CC(C[NH+](C)C)NC(=O)C1=CC=C(C(=O)[O-])C=C1F	REAL300004518666	0	45	0.0	-68.84	350.95	8.88	-59.96
CC(C)CC(C[NH+](C)C)NC(=O)CC1=CC=C(C(=O)[O-])C=C1	REAL300004518667	0	48	0.0	-79.94	370.09	9.51	-70.43
CC1=NC(C(=O)NC(CC(C)C)C[NH+](C)C)=CC=C1C(=O)[O-]	REAL300004518668	0	47	0.0	-64.96	362.86	7.37	-57.59
CC(C)CC(C[NH+](C)C)NC(=O)C1=CC(Br)=CC(C(=O)[O-])=C1	REAL300004518669	0	45	0.0	-78.51	364.86	9.29	-69.22
CC(C)CC(C[NH+](C)C)NC(=O)C1=CC=CC(CC(=O)[O-])=C1	REAL300004518670	0	48	0.0	-82.90	371.11	9.32	-73.58
CC(C)CC(C[NH+](C)C)NC(=O)C1=CC=CC=C1C1=CC=CC=C1C(=O)[O-]	REAL300004518671	0	55	0.0	-79.62	418.37	11.84	-67.78
CC1=COC(CC(=O)[O-])=C1C(=O)NC(CC(C)C)C[NH+](C)C	REAL300004518672	0	48	0.0	-63.81	378.18	8.13	-55.68
CC(C)CC(C[NH+](C)C)NC(=O)CC1CCC(C(=O)[O-])CC1	REAL300004518673	0	54	0.0	-66.90	386.37	9.34	-57.56
CC(C)CC(C[NH+](C)C)NC(=O)C12CCC(C(=O)[O-])(CC1)C2	REAL300004518674	0	52	0.0	-87.19	374.47	8.95	-78.24
CC(C)CC(C[NH+](C)C)NC(=O)C12CCC(C(=O)[O-])(CC1)CC2	REAL300004518675	0	55	0.0	-76.08	392.91	9.55	-66.53
CC(C)CC(C[NH+](C)C)NC(=O)C1=CC=NC2=C(C(=O)[O-])C=NN21	REAL300004518676	0	47	0.0	-74.04	369.99	8.32	-65.72
CC(C)CC(C[NH+](C)C)NC(=O)C1=C(CC(=O)[O-])C2=CC=CC=C2N1	REAL300004518677	0	52	0.0	-77.05	399.44	9.68	-67.37
CC(C)CC(C[NH+](C)C)NC(=O)CC1CCCC2=CC=C(C(=O)[O-])C=C21	REAL300004518678	0	58	0.0	-69.60	428.13	11.50	-58.10
CC(C)CC(C[NH+](C)C)NC(=O)C1=CC=C(C=CC(=O)[O-])O1	REAL300004518679	0	46	0.0	-68.26	368.94	8.21	-60.05
CC(C)CC(C[NH+](C)C)NC(=O)C1(C(=O)[O-])CC2(CCC2)C1	REAL300004518680	0	52	0.0	-49.26	379.63	9.42	-39.84
CC(C)CC(C[NH+](C)C)NC(=O)C1=CC=C(OCC(=O)[O-])C=C1	REAL300004518681	0	49	0.0	-77.99	379.72	8.83	-69.16
CC(C)CC(C[NH+](C)C)NC(=O)C1CC(C(=O)[O-])=NN1C1=CC=CC=C1	REAL300004518682	0	54	0.0	-70.92	413.70	9.56	-61.36
CC(C)CC(C[NH+](C)C)NC(=O)[C@H]1C[C@@H](C)[C@H](C(=O)[O-])O1	REAL300004518683	0	49	0.0	-77.20	365.96	8.08	-69.12
CC(C)CC(C[NH+](C)C)NC(=O)C1=CC=C(CC(=O)[O-])C=C1	REAL300004518684	0	48	0.0	-72.02	362.66	9.33	-62.69
CC(C)CC(C[NH+](C)C)NC(=O)C1=CC=C(C=CC(=O)[O-])C=C1	REAL300004518685	0	49	0.0	-76.50	379.83	10.37	-66.13
CC(C)CC(C[NH+](C)C)NC(=O)C=CC1=CC(C(=O)[O-])=CO1	REAL300004518686	0	46	0.0	-75.77	362.72	8.15	-67.62
CC(C)CC(C[NH+](C)C)NC(=O)C1=CC=CC=C1CCC(=O)[O-]	REAL300004518687	0	51	0.0	-71.25	383.24	10.57	-60.68
CC(C)CC(C[NH+](C)C)NC(=O)COCC1=C(C(=O)[O-])N=CO1	REAL300004518688	0	48	0.0	-89.03	381.67	4.27	-84.76
CC(C)CC(C[NH+](C)C)NC(=O)C=CC1=CC=C(C(=O)[O-])O1	REAL300004518689	0	46	0.0	-66.31	366.31	8.66	-57.65
CC1=CC=C(C(=O)NC(CC(C)C)C[NH+](C)C)C=C1C(=O)[O-]	REAL300004518690	0	48	0.0	-84.47	359.56	9.20	-75.27
CC1=NC=C(C(=O)[O-])C=C1C(=O)NC(CC(C)C)C[NH+](C)C	REAL300004518691	0	47	0.0	-60.41	360.77	7.48	-52.93
CC(C)CC(C[NH+](C)C)NC(=O)CCCN1C=CC(C(=O)[O-])=N1	REAL300004518692	0	51	0.0	-82.89	396.00	8.53	-74.36
CC(C)CC(C[NH+](C)C)NC(=O)[C@H]1CC[C@@H](CCC(=O)[O-])O1	REAL300004518693	0	52	0.0	-84.33	384.35	8.31	-76.02
CC(C)CC(C[NH+](C)C)NC(=O)CC[C@@H]1C[C@H](C(=O)[O-])CO1	REAL300004518694	0	52	0.0	-78.94	391.66	7.41	-71.53
CC(C)CC(C[NH+](C)C)NC(=O)[C@@H]1C2C=CC(CC2)[C@@H]1C(=O)[O-]	REAL300004518695	0	53	0.0	-49.38	365.59	9.78	-39.60
CC(C)CC(C[NH+](C)C)NC(=O)CN1CCCC(C(=O)[O-])C1	REAL300004518696	1	53	0.0	-71.01	386.93	7.11	-63.90
CC(C)CC(C[NH+](C)C)NC(=O)C1(C(=O)[O-])CC1C1=CC=CC=C1	REAL300004518697	0	52	0.0	-49.01	388.74	10.43	-38.58
CC(C)CC(C[NH+](C)C)NC(=O)C1=C(CC(=O)[O-])C2=CC=CC=C2N1	REAL300004518698	0	52	0.0	-77.05	399.44	9.68	-67.37
CC(C)CC(C[NH+](C)C)NC(=O)CN1C=C(C(=O)[O-])C2=CC=CC=C21	REAL300004518699	0	52	0.0	-96.24	406.93	10.66	-85.58
CC1=CC=C(C(=O)[O-])C=C1C(=O)NC(CC(C)C)C[NH+](C)C	REAL300004518700	0	48	0.0	-65.58	364.81	9.23	-56.35
CC1=C(C(=O)[O-])C=NC=C1C(=O)NC(CC(C)C)C[NH+](C)C	REAL300004518701	0	47	0.0	-71.94	354.48	7.36	-64.58
CC1=CC(C(=O)[O-])=CC=C1C(=O)NC(CC(C)C)C[NH+](C)C	REAL300004518702	0	48	0.0	-78.14	356.50	9.23	-68.91
CC(C)CC(C[NH+](C)C)NC(=O)C1=CC=C(C(=O)[O-])C=C1Cl	REAL300004518703	0	45	0.0	-76.88	361.79	9.11	-67.77
CC(C)CC(C[NH+](C)C)NC(=O)C1CC2(CC(C(=O)[O-])C2)C1	REAL300004518704	0	52	0.0	-79.36	381.46	9.42	-69.94
COC1=CC(C(=O)[O-])=NC(C(=O)NC(CC(C)C)C[NH+](C)C)=C1	REAL300004518705	0	48	0.0	-56.03	368.33	6.15	-49.88
CC(C)CC(C[NH+](C)C)NC(=O)C1=CC=C(CCC(=O)[O-])C=C1	REAL300004518706	0	51	0.0	-71.79	391.52	10.59	-61.20
CC(C)CC(C[NH+](C)C)NC(=O)C1CC2(C1)C(C(=O)[O-])C2(F)F	REAL300004518707	0	49	0.0	-64.39	375.93	10.07	-54.32
CC1=C(C(=O)NC(CC(C)C)C[NH+](C)C)C=C(C(=O)[O-])S1	REAL300004518708	0	45	0.0	-62.15	359.30	8.48	-53.67
CC(C)CC(C[NH+](C)C)NC(=O)C1=CC2=C(SC(C(=O)[O-])=C2)S1	REAL300004518709	0	45	0.0	-78.70	379.11	9.19	-69.51
COC1=CC(C(=O)[O-])=C(Cl)C(C(=O)NC(CC(C)C)C[NH+](C)C)=C1	REAL300004518710	0	49	0.0	-80.96	378.19	8.23	-72.73
CC1=C(C(=O)[O-])C=CC(F)=C1C(=O)NC(CC(C)C)C[NH+](C)C	REAL300004518711	0	48	0.0	-66.66	372.91	8.90	-57.76
CC(C)CC(C[NH+](C)C)NC(=O)C1=CC2=C(C(=O)[O-])C=CC=C2S1	REAL300004518712	0	48	0.0	-82.66	378.82	9.97	-72.69
CC(C)CC(C[NH+](C)C)NC(=O)CCC1=CC=CN=C1C(=O)[O-]	REAL300004518713	0	50	0.0	-55.75	380.44	8.42	-47.33
CC(C)CC(C[NH+](C)C)NC(=O)/C=C/C1=CC=C(C(=O)[O-])C=C1	REAL300004518714	0	49	0.0	-79.85	378.17	9.88	-69.97
CC(C)CC(C[NH+](C)C)NC(=O)C1(C(=O)[O-])CC2(CCC2)C1	REAL300004518715	0	52	0.0	-49.26	379.63	9.42	-39.84
CC(C)CC(C[NH+](C)C)NC(=O)C1=CC2=C(N1)C(C(=O)[O-])=CS2	REAL300004518716	0	46	0.0	-60.95	369.82	7.74	-53.21
CC(C)CC(C[NH+](C)C)NC(=O)C1=CC2=C(C=C(C(=O)[O-])S2)N1	REAL300004518717	0	46	0.0	-75.04	373.11	8.23	-66.81
CC(C)CC(C[NH+](C)C)NC(=O)C1=CC2=C(N1)C(C(=O)[O-])=CO2	REAL300004518718	0	46	0.0	-63.94	362.86	7.15	-56.79
CC1=C(C(=O)[O-])C=CC=C1C(=O)NC(CC(C)C)C[NH+](C)C	REAL300004518719	0	48	0.0	-86.29	350.64	9.11	-77.18
CC(C)CC(C[NH+](C)C)NC(=O)C=CC1=CC=C(C(=O)[O-])N=C1	REAL300004518720	0	48	0.0	-82.13	370.77	7.98	-74.15
CC(C)CC(C[NH+](C)C)NC(=O)[C@@H]1[C@H]2CC[C@H](O2)[C@@H]1C(=O)[O-]	REAL300004518721	0	50	0.0	-52.87	368.85	7.26	-45.61
CC(C)CC(C[NH+](C)C)NC(=O)C1=CC=CC2=C(C(=O)[O-])C=CC=C12	REAL300004518722	0	51	0.0	-83.70	379.97	10.76	-72.94
CC1=CC(C(=O)[O-])=CC=C1CC(=O)NC(CC(C)C)C[NH+](C)C	REAL300004518723	0	51	0.0	-92.52	390.43	9.72	-82.80
CC(C)CC(C[NH+](C)C)NC(=O)CC1=CC(C(=O)[O-])=CS1	REAL300004518724	0	45	0.0	-80.24	359.88	8.50	-71.74
CC(C)CC(C[NH+](C)C)NC(=O)CC1=CC=C(C(=O)[O-])C(F)=C1	REAL300004518725	0	48	0.0	-83.55	378.34	9.30	-74.25
CC(C)CC(C[NH+](C)C)NC(=O)C1=C2CCCCC2=C(C(=O)[O-])S1	REAL300004518726	0	52	0.0	-70.08	398.34	10.13	-59.95
CC(C)CC(C[NH+](C)C)NC(=O)C12CCC(C(=O)[O-])(CC1)CC2	REAL300004518727	0	55	0.0	-76.08	392.91	9.55	-66.53
O=C([O-])COC1=CC=CC(C(=O)N2CC[NH+](CC3CC3)CC2)=C1	REAL300004518728	0	45	0.0	-85.47	347.44	8.98	-76.49
CC(SC1=CC=CC=C1C(=O)N1CC[NH+](CC2CC2)CC1)C(=O)[O-]	REAL300004518729	0	48	0.0	-83.11	375.54	10.57	-72.54
CCOC1=CC(C(=O)N2CC[NH+](CC3CC3)CC2)=CC=C1OCC(=O)[O-]	REAL300004518730	0	52	0.0	-80.81	403.08	10.00	-70.81
O=C([O-])C1=CC=C(CCC(=O)N2CC[NH+](CC3CC3)CC2)C=C1	REAL300004518731	0	47	0.0	-81.61	364.32	10.61	-71.00
O=C([O-])C1=CC=C(C=CC(=O)N2CC[NH+](CC3CC3)CC2)C=C1	REAL300004518732	0	45	0.0	-82.70	351.75	10.27	-72.43
O=C([O-])C1=CC=C(S(=O)(=O)NCC(=O)N2CC[NH+](CC3CC3)CC2)C=C1	REAL300004518733	0	49	0.0	-80.57	396.98	5.45	-75.12
O=C([O-])C1=CC(C(=O)N2CC[NH+](CC3CC3)CC2)=CC([N+](=O)[O-])=C1	REAL300004518734	0	43	0.0	-62.64	343.91	9.38	-53.26
O=C([O-])C1=CC(C(=O)N2CC[NH+](CC3CC3)CC2)=CC([N+](=O)[O-])=C1	REAL300004518735	0	43	0.0	-62.64	343.91	9.38	-53.26
CC1=C(C(=O)[O-])C=NN1C1=CC=C(C(=O)N2CC[NH+](CC3CC3)CC2)C=C1	REAL300004518736	0	51	0.0	-83.16	391.36	10.26	-72.90
O=C([O-])C1=NN(C2=CC=CC=C2)C(C(=O)N2CC[NH+](CC3CC3)CC2)=C1	REAL300004518737	0	48	0.0	-74.25	376.25	10.12	-64.13
O=C([O-])C1=CC=CC=C1CCC(=O)N1CC[NH+](CC2CC2)CC1	REAL300004518738	0	47	0.0	-72.71	355.76	10.35	-62.36
CC1=CC(C(=O)N2CC[NH+](CC3CC3)CC2)=CC(C)=C1OCC(=O)[O-]	REAL300004518739	0	51	0.0	-79.65	393.04	10.57	-69.08
O=C([O-])C1=CC=CC(CC(=O)N2CC[NH+](CC3CC3)CC2)=C1	REAL300004518740	0	44	0.0	-86.87	342.94	9.79	-77.08
O=C([O-])C1=CC=C(C(=O)N2CC[NH+](CC3CC3)CC2)C(F)=C1	REAL300004518741	0	41	0.0	-73.96	328.83	9.09	-64.87
O=C([O-])C1=CC=C(CC(=O)N2CC[NH+](CC3CC3)CC2)C=C1	REAL300004518742	0	44	0.0	-90.89	342.92	9.81	-81.08
CC1=NC(C(=O)N2CC[NH+](CC3CC3)CC2)=CC=C1C(=O)[O-]	REAL300004518743	0	43	0.0	-67.87	332.96	8.46	-59.41
O=C([O-])C1=CC(Br)=CC(C(=O)N2CC[NH+](CC3CC3)CC2)=C1	REAL300004518744	0	41	0.0	-81.08	337.04	9.30	-71.78
O=C([O-])CC1=CC=CC(C(=O)N2CC[NH+](CC3CC3)CC2)=C1	REAL300004518745	0	44	0.0	-69.59	343.15	9.80	-59.79
O=C([O-])C1=CC=CC=C1C1=CC=CC=C1C(=O)N1CC[NH+](CC2CC2)CC1	REAL300004518746	0	51	0.0	-79.86	383.21	12.89	-66.97
CC1=COC(CC(=O)[O-])=C1C(=O)N1CC[NH+](CC2CC2)CC1	REAL300004518747	1	44	0.0	-52.56	338.84	8.32	-44.24
O=C([O-])C1CCC(CC(=O)N2CC[NH+](CC3CC3)CC2)CC1	REAL300004518748	0	50	0.0	-84.32	361.75	10.04	-74.28
O=C([O-])C12CCC(C(=O)N3CC[NH+](CC4CC4)CC3)(CC1)C2	REAL300004518749	0	48	0.0	-87.01	347.03	9.46	-77.55
O=C([O-])C12CCC(C(=O)N3CC[NH+](CC4CC4)CC3)(CC1)CC2	REAL300004518750	0	51	0.0	-79.64	356.88	9.62	-70.02
O=C([O-])C1=C2N=CC=C(C(=O)N3CC[NH+](CC4CC4)CC3)N2N=C1	REAL300004518751	0	43	0.0	-90.96	350.76	8.03	-82.93
O=C([O-])CC1=C(C(=O)N2CC[NH+](CC3CC3)CC2)NC2=CC=CC=C21	REAL300004518752	0	48	0.0	-85.69	374.51	10.19	-75.50
O=C([O-])C1=CC=C2CCCC(CC(=O)N3CC[NH+](CC4CC4)CC3)C2=C1	REAL300004518753	0	54	0.0	-73.43	401.35	12.27	-61.16
O=C([O-])C=CC1=CC=C(C(=O)N2CC[NH+](CC3CC3)CC2)O1	REAL300004518754	1	42	0.0	-66.49	334.88	8.71	-57.78
O=C([O-])C1(C(=O)N2CC[NH+](CC3CC3)CC2)CC2(CCC2)C1	REAL300004518755	0	48	0.0	-53.15	346.01	9.62	-43.53
O=C([O-])COC1=CC=C(C(=O)N2CC[NH+](CC3CC3)CC2)C=C1	REAL300004518756	0	45	0.0	-77.90	347.37	8.99	-68.91
O=C([O-])C1=NN(C2=CC=CC=C2)C(C(=O)N2CC[NH+](CC3CC3)CC2)C1	REAL300004518757	0	50	0.0	-86.62	385.46	9.61	-77.01
O=C([O-])CC1=CC=C(C(=O)N2CC[NH+](CC3CC3)CC2)C=C1	REAL300004518758	0	44	0.0	-72.00	338.53	9.48	-62.52
O=C([O-])C=CC1=CC=C(C(=O)N2CC[NH+](CC3CC3)CC2)C=C1	REAL300004518759	0	45	0.0	-79.61	348.45	10.00	-69.61
O=C([O-])C1=COC(C=CC(=O)N2CC[NH+](CC3CC3)CC2)=C1	REAL300004518760	0	42	0.0	-77.70	340.45	8.80	-68.90
O=C([O-])CCC1=CC=CC=C1C(=O)N1CC[NH+](CC2CC2)CC1	REAL300004518761	0	47	0.0	-73.60	361.30	10.46	-63.14
O=C([O-])C1=C(COCC(=O)N2CC[NH+](CC3CC3)CC2)OC=N1	REAL300004518762	0	44	0.0	-84.84	355.28	5.15	-79.69
O=C([O-])C1=CC=C(C=CC(=O)N2CC[NH+](CC3CC3)CC2)O1	REAL300004518763	0	42	0.0	-69.62	342.01	9.14	-60.48
CC1=CC=C(C(=O)N2CC[NH+](CC3CC3)CC2)C=C1C(=O)[O-]	REAL300004518764	0	44	0.0	-88.22	331.87	9.24	-78.98
CC1=NC=C(C(=O)[O-])C=C1C(=O)N1CC[NH+](CC2CC2)CC1	REAL300004518765	0	43	0.0	-64.97	333.84	7.83	-57.14
O=C([O-])C1=NN(CCCC(=O)N2CC[NH+](CC3CC3)CC2)C=C1	REAL300004518766	0	47	0.0	-99.03	372.20	8.92	-90.11
O=C([O-])CC[C@@H]1CC[C@H](C(=O)N2CC[NH+](CC3CC3)CC2)O1	REAL300004518767	0	48	0.0	-86.30	360.99	9.13	-77.17
O=C([O-])[C@@H]1CO[C@H](CCC(=O)N2CC[NH+](CC3CC3)CC2)C1	REAL300004518768	0	48	0.0	-78.58	360.96	7.93	-70.65
O=C([O-])[C@H]1C2C=CC(CC2)[C@H]1C(=O)N1CC[NH+](CC2CC2)CC1	REAL300004518769	0	49	0.0	-59.05	344.46	10.29	-48.76
O=C([O-])C1CCC[N@H+](CC(=O)N2CCN(CC3CC3)CC2)C1	REAL300004518770	1	49	0.0	-45.76	352.36	7.22	-38.54
O=C([O-])C1CCC[N@@H+](CC(=O)N2CCN(CC3CC3)CC2)C1	REAL300004518770	1	49	0.0	-46.02	358.52	7.06	-38.96
O=C([O-])C1(C(=O)N2CC[NH+](CC3CC3)CC2)CC1C1=CC=CC=C1	REAL300004518771	0	48	0.0	-54.24	358.03	10.46	-43.78
O=C([O-])CC1=C(C(=O)N2CC[NH+](CC3CC3)CC2)NC2=CC=CC=C21	REAL300004518772	0	48	0.0	-85.69	374.51	10.19	-75.50
O=C([O-])C1=CN(CC(=O)N2CC[NH+](CC3CC3)CC2)C2=CC=CC=C12	REAL300004518773	0	48	0.0	-99.98	376.28	11.19	-88.79
CC1=CC=C(C(=O)[O-])C=C1C(=O)N1CC[NH+](CC2CC2)CC1	REAL300004518774	0	44	0.0	-67.10	338.61	9.64	-57.46
CC1=C(C(=O)[O-])C=NC=C1C(=O)N1CC[NH+](CC2CC2)CC1	REAL300004518775	0	43	0.0	-75.13	327.07	7.38	-67.75
CC1=CC(C(=O)[O-])=CC=C1C(=O)N1CC[NH+](CC2CC2)CC1	REAL300004518776	0	44	0.0	-74.74	340.32	9.66	-65.08
O=C([O-])C1=CC=C(C(=O)N2CC[NH+](CC3CC3)CC2)C(Cl)=C1	REAL300004518777	0	41	0.0	-73.71	336.86	9.49	-64.22
O=C([O-])C1CC2(C1)CC(C(=O)N1CC[NH+](CC3CC3)CC1)C2	REAL300004518778	0	48	0.0	-79.67	361.28	10.17	-69.50
COC1=CC(C(=O)[O-])=NC(C(=O)N2CC[NH+](CC3CC3)CC2)=C1	REAL300004518779	1	44	0.0	-51.97	346.66	7.34	-44.63
O=C([O-])CCC1=CC=C(C(=O)N2CC[NH+](CC3CC3)CC2)C=C1	REAL300004518780	0	47	0.0	-76.84	359.93	10.28	-66.56
O=C([O-])C1C(F)(F)C12CC(C(=O)N1CC[NH+](CC3CC3)CC1)C2	REAL300004518781	0	45	0.0	-71.71	350.52	9.52	-62.19
CC1=C(C(=O)N2CC[NH+](CC3CC3)CC2)C=C(C(=O)[O-])S1	REAL300004518782	0	41	0.0	-65.22	325.86	8.57	-56.65
O=C([O-])C1=CC2=C(S1)SC(C(=O)N1CC[NH+](CC3CC3)CC1)=C2	REAL300004518783	1	41	0.0	-84.24	344.28	9.21	-75.03
COC1=CC(C(=O)[O-])=C(Cl)C(C(=O)N2CC[NH+](CC3CC3)CC2)=C1	REAL300004518784	0	45	0.0	-76.09	362.21	8.67	-67.42
CC1=C(C(=O)[O-])C=CC(F)=C1C(=O)N1CC[NH+](CC2CC2)CC1	REAL300004518785	0	44	0.0	-66.11	348.97	9.73	-56.38
O=C([O-])C1=C2C=C(C(=O)N3CC[NH+](CC4CC4)CC3)SC2=CC=C1	REAL300004518786	1	44	0.0	-86.26	354.63	10.23	-76.03
O=C([O-])C1=NC=CC=C1CCC(=O)N1CC[NH+](CC2CC2)CC1	REAL300004518787	0	46	0.0	-74.15	351.23	8.60	-65.55
O=C([O-])C1=CC=C(/C=C/C(=O)N2CC[NH+](CC3CC3)CC2)C=C1	REAL300004518788	0	45	0.0	-81.33	354.25	10.54	-70.79
O=C([O-])C1(C(=O)N2CC[NH+](CC3CC3)CC2)CC2(CCC2)C1	REAL300004518789	0	48	0.0	-53.15	346.01	9.62	-43.53
O=C([O-])C1=CSC2=C1NC(C(=O)N1CC[NH+](CC3CC3)CC1)=C2	REAL300004518790	0	42	0.0	-65.35	344.60	8.57	-56.78
O=C([O-])C1=CC2=C(C=C(C(=O)N3CC[NH+](CC4CC4)CC3)N2)S1	REAL300004518791	0	42	0.0	-80.27	340.02	8.45	-71.82
O=C([O-])C1=COC2=C1NC(C(=O)N1CC[NH+](CC3CC3)CC1)=C2	REAL300004518792	0	42	0.0	-67.80	331.14	7.44	-60.36
CC1=C(C(=O)[O-])C=CC=C1C(=O)N1CC[NH+](CC2CC2)CC1	REAL300004518793	0	44	0.0	-77.82	335.56	9.56	-68.26
O=C([O-])C1=CC=C(C=CC(=O)N2CC[NH+](CC3CC3)CC2)C=N1	REAL300004518794	0	44	0.0	-83.28	347.52	8.50	-74.78
O=C([O-])[C@H]1[C@@H]2CC[C@@H](O2)[C@H]1C(=O)N1CC[NH+](CC2CC2)CC1	REAL300004518795	0	46	0.0	-71.63	341.70	7.69	-63.94
O=C([O-])C1=CC=CC2=C(C(=O)N3CC[NH+](CC4CC4)CC3)C=CC=C12	REAL300004518796	0	47	0.0	-79.93	359.52	11.09	-68.84
CC1=CC(C(=O)[O-])=CC=C1CC(=O)N1CC[NH+](CC2CC2)CC1	REAL300004518797	0	47	0.0	-92.65	359.64	10.27	-82.38
O=C([O-])C1=CSC(CC(=O)N2CC[NH+](CC3CC3)CC2)=C1	REAL300004518798	0	41	0.0	-84.37	337.02	9.19	-75.18
O=C([O-])C1=CC=C(CC(=O)N2CC[NH+](CC3CC3)CC2)C=C1F	REAL300004518799	0	44	0.0	-94.02	347.47	9.83	-84.19
O=C([O-])C1=C2CCCCC2=C(C(=O)N2CC[NH+](CC3CC3)CC2)S1	REAL300004518800	1	48	0.0	-69.62	368.01	10.55	-59.07
O=C([O-])C12CCC(C(=O)N3CC[NH+](CC4CC4)CC3)(CC1)CC2	REAL300004518801	0	51	0.0	-79.64	356.88	9.62	-70.02
O=C([O-])COC1=CC=CC(C(=O)N2CC[N@@H+]3CCCC3C2)=C1	REAL300004518848	0	42	0.0	-78.13	325.93	8.18	-69.95
O=C([O-])COC1=CC=CC(C(=O)N2CC[N@H+]3CCCC3C2)=C1	REAL300004518848	1	42	0.0	-79.78	324.88	8.10	-71.68
O=C([O-])C1=CC=C(S(=O)(=O)N2CCCC2C(=O)N2CC[N@@H+]3CCCC3C2)O1	REAL300004518849	0	50	0.0	-73.74	400.14	6.27	-67.47
O=C([O-])C1=CC=C(S(=O)(=O)N2CCCC2C(=O)N2CC[N@H+]3CCCC3C2)O1	REAL300004518849	1	50	0.0	-68.64	397.17	6.73	-61.91
O=C([O-])C1=C(CSC2=CC=CC=C2C(=O)N2CC[N@@H+]3CCCC3C2)OC=C1	REAL300004518850	0	49	0.0	-85.28	393.16	10.89	-74.39
O=C([O-])C1=C(CSC2=CC=CC=C2C(=O)N2CC[N@H+]3CCCC3C2)OC=C1	REAL300004518850	1	49	0.0	-73.56	394.95	10.93	-62.63
CC(SC1=CC=CC=C1C(=O)N1CC[N@@H+]2CCCC2C1)C(=O)[O-]	REAL300004518851	0	45	0.0	-81.34	346.24	9.53	-71.81
CC(SC1=CC=CC=C1C(=O)N1CC[N@H+]2CCCC2C1)C(=O)[O-]	REAL300004518851	1	45	0.0	-81.29	347.85	9.64	-71.65
CCOC1=CC(C(=O)N2CC[N@@H+]3CCCC3C2)=CC=C1OCC(=O)[O-]	REAL300004518852	0	49	0.0	-78.61	375.98	8.84	-69.77
CCOC1=CC(C(=O)N2CC[N@H+]3CCCC3C2)=CC=C1OCC(=O)[O-]	REAL300004518852	1	49	0.0	-79.98	375.79	8.83	-71.15
O=C([O-])C1=CC=C(CCC(=O)N2CC[N@@H+]3CCCC3C2)C=C1	REAL300004518853	0	44	0.0	-77.75	340.94	9.69	-68.06
O=C([O-])C1=CC=C(CCC(=O)N2CC[N@H+]3CCCC3C2)C=C1	REAL300004518853	1	44	0.0	-77.83	340.80	9.73	-68.10
O=C([O-])C1=CC=C(C=CC(=O)N2CC[N@@H+]3CCCC3C2)C=C1	REAL300004518854	0	42	0.0	-78.57	328.33	9.35	-69.22
O=C([O-])C1=CC=C(C=CC(=O)N2CC[N@H+]3CCCC3C2)C=C1	REAL300004518854	1	42	0.0	-78.57	328.20	9.40	-69.17
O=C([O-])C1=CC=C(S(=O)(=O)NCC(=O)N2CC[N@@H+]3CCCC3C2)C=C1	REAL300004518855	0	46	0.0	-75.46	373.60	4.53	-70.93
O=C([O-])C1=CC=C(S(=O)(=O)NCC(=O)N2CC[N@H+]3CCCC3C2)C=C1	REAL300004518855	1	46	0.0	-76.90	373.49	4.57	-72.33
O=C([O-])C1=CC(C(=O)N2CC[N@@H+]3CCCC3C2)=CC([N+](=O)[O-])=C1	REAL300004518856	0	40	0.0	-58.83	322.05	8.55	-50.28
O=C([O-])C1=CC(C(=O)N2CC[N@H+]3CCCC3C2)=CC([N+](=O)[O-])=C1	REAL300004518856	1	40	0.0	-59.00	322.08	8.50	-50.50
CC1=NN(C2=CC=C(C(=O)N3CC[N@@H+]4CCCC4C3)C=C2)C(C)=C1CCC(=O)[O-]	REAL300004518857	0	57	0.0	-77.56	433.80	11.47	-66.09
CC1=NN(C2=CC=C(C(=O)N3CC[N@H+]4CCCC4C3)C=C2)C(C)=C1CCC(=O)[O-]	REAL300004518857	1	57	0.0	-77.10	434.74	11.53	-65.57
O=C([O-])C1=CC(C(=O)N2CC[N@@H+]3CCCC3C2)=CC([N+](=O)[O-])=C1	REAL300004518858	0	40	0.0	-58.83	322.05	8.55	-50.28
O=C([O-])C1=CC(C(=O)N2CC[N@H+]3CCCC3C2)=CC([N+](=O)[O-])=C1	REAL300004518858	1	40	0.0	-59.00	322.08	8.50	-50.50
CC1=C(C(=O)[O-])C=NN1C1=CC=C(C(=O)N2CC[N@@H+]3CCCC3C2)C=C1	REAL300004518859	0	48	0.0	-80.20	367.45	9.34	-70.86
CC1=C(C(=O)[O-])C=NN1C1=CC=C(C(=O)N2CC[N@H+]3CCCC3C2)C=C1	REAL300004518859	1	48	0.0	-77.99	369.82	9.44	-68.55
O=C([O-])C1=NN(C2=CC=CC=C2)C(C(=O)N2CC[N@@H+]3CCCC3C2)=C1	REAL300004518860	0	45	0.0	-72.48	349.98	8.81	-63.67
O=C([O-])C1=NN(C2=CC=CC=C2)C(C(=O)N2CC[N@H+]3CCCC3C2)=C1	REAL300004518860	1	45	0.0	-70.51	349.30	8.95	-61.56
O=C([O-])C1=CC=CC=C1CCC(=O)N1CC[N@@H+]2CCCC2C1	REAL300004518861	0	44	0.0	-69.33	332.32	9.42	-59.91
O=C([O-])C1=CC=CC=C1CCC(=O)N1CC[N@H+]2CCCC2C1	REAL300004518861	1	44	0.0	-68.26	331.85	9.46	-58.80
CC1=CC(C(=O)N2CC[N@@H+]3CCCC3C2)=CC(C)=C1OCC(=O)[O-]	REAL300004518862	0	48	0.0	-75.09	367.62	9.62	-65.47
CC1=CC(C(=O)N2CC[N@H+]3CCCC3C2)=CC(C)=C1OCC(=O)[O-]	REAL300004518862	1	48	0.0	-75.56	369.21	9.65	-65.91
O=C([O-])C1=CC(Br)=CC(C(=O)N2CC[N@@H+]3CCCC3C2)=C1	REAL300004518863	0	38	0.0	-75.05	315.17	8.48	-66.57
O=C([O-])C1=CC(Br)=CC(C(=O)N2CC[N@H+]3CCCC3C2)=C1	REAL300004518863	1	38	0.0	-74.67	315.20	8.43	-66.24
O=C([O-])C1=CC=CC=C1C1=CC=CC=C1C(=O)N1CC[N@@H+]2CCCC2C1	REAL300004518864	0	48	0.0	-79.84	360.91	11.99	-67.85
O=C([O-])C1=CC=CC=C1C1=CC=CC=C1C(=O)N1CC[N@H+]2CCCC2C1	REAL300004518864	1	48	0.0	-79.49	362.93	11.79	-67.70
O=C([O-])C12CCC(C(=O)N3CC[N@@H+]4CCCC4C3)(CC1)CC2	REAL300004518865	0	48	0.0	-76.64	329.88	8.49	-68.15
O=C([O-])C12CCC(C(=O)N3CC[N@H+]4CCCC4C3)(CC1)CC2	REAL300004518865	1	48	0.0	-75.94	329.70	8.47	-67.47
O=C([O-])C1=C2N=CC=C(C(=O)N3CC[N@@H+]4CCCC4C3)N2N=C1	REAL300004518866	0	40	0.0	-85.93	323.05	6.87	-79.06
O=C([O-])C1=C2N=CC=C(C(=O)N3CC[N@H+]4CCCC4C3)N2N=C1	REAL300004518866	1	40	0.0	-87.38	323.33	6.86	-80.52
O=C([O-])CC1=C(C(=O)N2CC[N@@H+]3CCCC3C2)NC2=CC=CC=C21	REAL300004518867	0	45	0.0	-84.04	346.99	9.00	-75.04
O=C([O-])CC1=C(C(=O)N2CC[N@H+]3CCCC3C2)NC2=CC=CC=C21	REAL300004518867	1	45	0.0	-74.72	350.96	8.50	-66.22
O=C([O-])C1=CC=C2CCCC(CC(=O)N3CC[N@@H+]4CCCC4C3)C2=C1	REAL300004518868	0	51	0.0	-70.31	373.54	11.15	-59.16
O=C([O-])C1=CC=C2CCCC(CC(=O)N3CC[N@H+]4CCCC4C3)C2=C1	REAL300004518868	1	51	0.0	-70.47	373.63	11.09	-59.38
O=C([O-])COC1=CC=C(C(=O)N2CC[N@@H+]3CCCC3C2)C=C1	REAL300004518869	0	42	0.0	-72.47	325.74	8.17	-64.30
O=C([O-])COC1=CC=C(C(=O)N2CC[N@H+]3CCCC3C2)C=C1	REAL300004518869	1	42	0.0	-73.07	324.90	8.15	-64.92
O=C([O-])C1=NN(C2=CC=CC=C2)C(C(=O)N2CC[N@@H+]3CCCC3C2)C1	REAL300004518870	0	47	0.0	-83.52	361.71	8.68	-74.84
O=C([O-])C1=NN(C2=CC=CC=C2)C(C(=O)N2CC[N@H+]3CCCC3C2)C1	REAL300004518870	1	47	0.0	-83.86	361.96	8.73	-75.13
O=C([O-])C=CC1=CC=C(C(=O)N2CC[N@@H+]3CCCC3C2)C=C1	REAL300004518871	0	42	0.0	-74.70	326.80	9.17	-65.53
O=C([O-])C=CC1=CC=C(C(=O)N2CC[N@H+]3CCCC3C2)C=C1	REAL300004518871	1	42	0.0	-77.95	325.99	9.17	-68.78
O=C([O-])CCC1=CC=CC=C1C(=O)N1CC[N@@H+]2CCCC2C1	REAL300004518872	0	44	0.0	-76.52	332.52	9.42	-67.10
O=C([O-])CCC1=CC=CC=C1C(=O)N1CC[N@H+]2CCCC2C1	REAL300004518872	1	44	0.0	-72.28	333.58	9.28	-63.00
O=C([O-])C1=C(COCC(=O)N2CC[N@@H+]3CCCC3C2)OC=N1	REAL300004518873	0	41	0.0	-84.42	327.72	3.98	-80.44
O=C([O-])C1=C(COCC(=O)N2CC[N@H+]3CCCC3C2)OC=N1	REAL300004518873	1	41	0.0	-82.70	327.57	4.01	-78.69
O=C([O-])C1=NN(CCCC(=O)N2CC[N@@H+]3CCCC3C2)C=C1	REAL300004518874	0	44	0.0	-94.86	344.62	7.73	-87.13
O=C([O-])C1=NN(CCCC(=O)N2CC[N@H+]3CCCC3C2)C=C1	REAL300004518874	1	44	0.0	-96.10	344.60	7.74	-88.36
O=C([O-])[C@H]1C2C=CC(CC2)[C@H]1C(=O)N1CC[N@@H+]2CCCC2C1	REAL300004518875	0	46	0.0	-54.74	321.54	9.43	-45.31
O=C([O-])[C@H]1C2C=CC(CC2)[C@H]1C(=O)N1CC[N@H+]2CCCC2C1	REAL300004518875	1	46	0.0	-71.43	317.35	9.54	-61.89
O=C([O-])C1(C(=O)N2CC[N@@H+]3CCCC3C2)CC1C1=CC=CC=C1	REAL300004518876	0	45	0.0	-57.94	337.34	9.45	-48.49
O=C([O-])C1(C(=O)N2CC[N@H+]3CCCC3C2)CC1C1=CC=CC=C1	REAL300004518876	1	45	0.0	-67.51	339.22	9.69	-57.82
O=C([O-])CC1=C(C(=O)N2CC[N@@H+]3CCCC3C2)NC2=CC=CC=C21	REAL300004518877	0	45	0.0	-84.04	346.99	9.00	-75.04
O=C([O-])CC1=C(C(=O)N2CC[N@H+]3CCCC3C2)NC2=CC=CC=C21	REAL300004518877	1	45	0.0	-74.72	350.96	8.50	-66.22
O=C([O-])C1=CN(CC(=O)N2CC[N@@H+]3CCCC3C2)C2=CC=CC=C12	REAL300004518878	0	45	0.0	-95.12	352.77	10.32	-84.80
O=C([O-])C1=CN(CC(=O)N2CC[N@H+]3CCCC3C2)C2=CC=CC=C12	REAL300004518878	1	45	0.0	-96.66	352.89	10.32	-86.34
O=C([O-])C1=CC=C(C(=O)N2CC[N@@H+]3CCCC3C2)C(Cl)=C1	REAL300004518879	0	38	0.0	-70.76	308.96	8.32	-62.44
O=C([O-])C1=CC=C(C(=O)N2CC[N@H+]3CCCC3C2)C(Cl)=C1	REAL300004518879	1	38	0.0	-70.05	309.85	8.32	-61.73
COC1=CC(C(=O)[O-])=NC(C(=O)N2CC[N@@H+]3CCCC3C2)=C1	REAL300004518880	0	41	0.0	-49.66	319.58	6.28	-43.38
COC1=CC(C(=O)[O-])=NC(C(=O)N2CC[N@H+]3CCCC3C2)=C1	REAL300004518880	1	41	0.0	-50.27	319.74	6.30	-43.97
O=C([O-])CCC1=CC=C(C(=O)N2CC[N@@H+]3CCCC3C2)C=C1	REAL300004518881	0	44	0.0	-72.98	337.31	9.42	-63.56
O=C([O-])CCC1=CC=C(C(=O)N2CC[N@H+]3CCCC3C2)C=C1	REAL300004518881	1	44	0.0	-72.78	335.72	9.41	-63.37
O=C([O-])C1C(F)(F)C12CC(C(=O)N1CC[N@@H+]3CCCC3C1)C2	REAL300004518882	0	42	0.0	-81.20	323.49	9.34	-71.86
O=C([O-])C1C(F)(F)C12CC(C(=O)N1CC[N@H+]3CCCC3C1)C2	REAL300004518882	1	42	0.0	-84.78	327.74	8.63	-76.15
O=C([O-])C1=CC2=C(S1)SC(C(=O)N1CC[N@@H+]3CCCC3C1)=C2	REAL300004518883	0	38	0.0	-75.72	322.57	8.46	-67.26
O=C([O-])C1=CC2=C(S1)SC(C(=O)N1CC[N@H+]3CCCC3C1)=C2	REAL300004518883	1	38	0.0	-75.56	322.68	8.41	-67.15
COC1=CC(C(=O)[O-])=C(Cl)C(C(=O)N2CC[N@@H+]3CCCC3C2)=C1	REAL300004518884	0	42	0.0	-72.69	335.07	7.50	-65.19
COC1=CC(C(=O)[O-])=C(Cl)C(C(=O)N2CC[N@H+]3CCCC3C2)=C1	REAL300004518884	1	42	0.0	-72.53	336.41	7.58	-64.95
CC1=C(C(=O)[O-])C=CC(F)=C1C(=O)N1CC[N@@H+]2CCCC2C1	REAL300004518885	0	41	0.0	-64.09	319.13	8.46	-55.63
CC1=C(C(=O)[O-])C=CC(F)=C1C(=O)N1CC[N@H+]2CCCC2C1	REAL300004518885	1	41	0.0	-65.81	323.39	8.58	-57.23
O=C([O-])C1=C2C=C(C(=O)N3CC[N@@H+]4CCCC4C3)SC2=CC=C1	REAL300004518886	0	41	0.0	-80.98	327.99	9.13	-71.85
O=C([O-])C1=C2C=C(C(=O)N3CC[N@H+]4CCCC4C3)SC2=CC=C1	REAL300004518886	1	41	0.0	-80.99	328.00	9.09	-71.90
O=C([O-])C1=NC=CC=C1CCC(=O)N1CC[N@@H+]2CCCC2C1	REAL300004518887	0	43	0.0	-71.00	328.56	7.67	-63.33
O=C([O-])C1=NC=CC=C1CCC(=O)N1CC[N@H+]2CCCC2C1	REAL300004518887	1	43	0.0	-71.19	328.34	7.71	-63.48
O=C([O-])C1=CC=C(/C=C/C(=O)N2CC[N@@H+]3CCCC3C2)C=C1	REAL300004518888	0	42	0.0	-78.51	328.37	9.35	-69.16
O=C([O-])C1=CC=C(/C=C/C(=O)N2CC[N@H+]3CCCC3C2)C=C1	REAL300004518888	1	42	0.0	-78.57	328.20	9.40	-69.17
O=C([O-])C1=CSC2=C1NC(C(=O)N1CC[N@@H+]3CCCC3C1)=C2	REAL300004518889	0	39	0.0	-61.07	316.66	7.44	-53.63
O=C([O-])C1=CSC2=C1NC(C(=O)N1CC[N@H+]3CCCC3C1)=C2	REAL300004518889	1	39	0.0	-60.86	316.67	7.46	-53.40
O=C([O-])C1=CC2=C(C=C(C(=O)N3CC[N@@H+]4CCCC4C3)N2)S1	REAL300004518890	0	39	0.0	-75.27	317.00	7.52	-67.75
O=C([O-])C1=CC2=C(C=C(C(=O)N3CC[N@H+]4CCCC4C3)N2)S1	REAL300004518890	1	39	0.0	-75.39	316.87	7.57	-67.82
O=C([O-])C1=COC2=C1NC(C(=O)N1CC[N@@H+]3CCCC3C1)=C2	REAL300004518891	0	39	0.0	-63.21	308.12	6.56	-56.65
O=C([O-])C1=COC2=C1NC(C(=O)N1CC[N@H+]3CCCC3C1)=C2	REAL300004518891	1	39	0.0	-63.14	308.00	6.59	-56.55
O=C([O-])C1=CC=C(C=CC(=O)N2CC[N@@H+]3CCCC3C2)C=N1	REAL300004518892	0	41	0.0	-79.15	324.24	7.66	-71.49
O=C([O-])C1=CC=C(C=CC(=O)N2CC[N@H+]3CCCC3C2)C=N1	REAL300004518892	1	41	0.0	-79.15	324.12	7.65	-71.50
O=C([O-])C1=CC=CC2=C(C(=O)N3CC[N@@H+]4CCCC4C3)C=CC=C12	REAL300004518893	0	44	0.0	-77.02	334.96	9.94	-67.08
O=C([O-])C1=CC=CC2=C(C(=O)N3CC[N@H+]4CCCC4C3)C=CC=C12	REAL300004518893	1	44	0.0	-77.46	333.51	9.95	-67.51
CC1=CC(C(=O)[O-])=CC=C1CC(=O)N1CC[N@@H+]2CCCC2C1	REAL300004518894	0	44	0.0	-89.37	336.69	9.39	-79.98
CC1=CC(C(=O)[O-])=CC=C1CC(=O)N1CC[N@H+]2CCCC2C1	REAL300004518894	1	44	0.0	-89.74	336.53	9.43	-80.31
O=C([O-])C1=CC=C(CC(=O)N2CC[N@@H+]3CCCC3C2)C=C1F	REAL300004518895	0	41	0.0	-90.40	324.12	8.89	-81.51
O=C([O-])C1=CC=C(CC(=O)N2CC[N@H+]3CCCC3C2)C=C1F	REAL300004518895	1	41	0.0	-90.47	323.97	8.93	-81.54
O=C([O-])C1=C2CCCCC2=C(C(=O)N2CC[N@@H+]3CCCC3C2)S1	REAL300004518896	0	45	0.0	-66.88	342.83	9.44	-57.44
O=C([O-])C1=C2CCCCC2=C(C(=O)N2CC[N@H+]3CCCC3C2)S1	REAL300004518896	1	45	0.0	-66.77	344.15	9.42	-57.35
O=C([O-])C12CCC(C(=O)N3CC[N@@H+]4CCCC4C3)(CC1)CC2	REAL300004518897	0	48	0.0	-76.64	329.88	8.49	-68.15
O=C([O-])C12CCC(C(=O)N3CC[N@H+]4CCCC4C3)(CC1)CC2	REAL300004518897	1	48	0.0	-75.94	329.70	8.47	-67.47
COCCCN(CC1=CC=NC=C1)C(=O)C[N@@H+]1CCCC(C(=O)[O-])C1	REAL300004518964	0	52	0.0	-48.92	393.04	7.87	-41.05
COCCCN(CC1=CC=NC=C1)C(=O)C[N@H+]1CCCC(C(=O)[O-])C1	REAL300004518964	1	52	0.0	-48.05	389.30	7.73	-40.32
CN(CCN(C)C1=CC=CC=C1)C(=O)C[N@@H+]1CCCC(C(=O)[O-])C1	REAL300004519081	0	51	0.0	-48.53	386.84	10.19	-38.34
CN(CCN(C)C1=CC=CC=C1)C(=O)C[N@H+]1CCCC(C(=O)[O-])C1	REAL300004519081	1	51	0.0	-49.18	386.45	10.18	-39.00
C[NH+](C)CCN(CC1=CC=CC=N1)C(=O)C1=CC=C(C(=O)[O-])C=C1	REAL300004519129	0	45	0.0	-71.76	356.30	9.04	-62.72
C[NH+](C)CCN(CC1=CC=CC=N1)C(=O)C1=CC=CC(OCC(=O)[O-])=C1	REAL300004519130	0	49	0.0	-94.69	387.63	9.23	-85.46
C[NH+](C)CCN(CC1=CC=CC=N1)C(=O)C1=CC=CC(C(=O)[O-])=C1	REAL300004519131	0	45	0.0	-80.43	356.87	9.38	-71.05
C[NH+](C)CCN(CC1=CC=CC=N1)C(=O)C1=CC=C(C(=O)[O-])S1	REAL300004519132	0	42	0.0	-62.97	344.07	7.77	-55.20
C[NH+](C)CCN(CC1=CC=CC=N1)C(=O)C1=CC=CC(C(=O)[O-])=N1	REAL300004519133	0	44	0.0	-71.53	354.91	9.52	-62.01
C[NH+](C)CCN(CC1=CC=CC=N1)C(=O)CCC1=CC=C(C(=O)[O-])C=C1	REAL300004519134	0	51	0.0	-86.10	407.24	10.99	-75.11
C[NH+](C)CCN(CC1=CC=CC=N1)C(=O)C1=CC=NC(C(=O)[O-])=C1	REAL300004519135	0	44	0.0	-97.59	352.45	7.20	-90.39
C[NH+](C)CCN(CC1=CC=CC=N1)C(=O)C=CC1=CC=C(C(=O)[O-])C=C1	REAL300004519136	0	49	0.0	-89.32	396.72	10.74	-78.58
C[NH+](C)CCN(CC1=CC=CC=N1)C(=O)C1=CC(C(=O)[O-])=CC([N+](=O)[O-])=C1	REAL300004519137	0	47	0.0	-83.00	384.38	9.61	-73.39
C[NH+](C)CCN(CC1=CC=CC=N1)C(=O)C1=CC(C(=O)[O-])=CC([N+](=O)[O-])=C1	REAL300004519138	0	47	0.0	-83.00	384.38	9.61	-73.39
C[NH+](C)CCN(CC1=CC=CC=N1)C(=O)C1=CC=C(C(=O)[O-])O1	REAL300004519139	0	42	0.0	-77.68	343.73	8.61	-69.07
C[NH+](C)CCN(CC1=CC=CC=N1)C(=O)CCC1=CC=CC=C1C(=O)[O-]	REAL300004519140	0	51	0.0	-71.48	403.37	10.93	-60.55
CC1=CC(C(=O)N(CC[NH+](C)C)CC2=CC=CC=N2)=CC(C)=C1OCC(=O)[O-]	REAL300004519141	0	55	0.0	-85.46	431.66	10.77	-74.69
C[NH+](C)CCN(CC1=CC=CC=N1)C(=O)CC1=CC=CC(C(=O)[O-])=C1	REAL300004519142	0	48	0.0	-98.39	385.85	10.17	-88.22
C[NH+](C)CCN(CC1=CC=CC=N1)C(=O)C1CCCC(C(=O)[O-])C1	REAL300004519143	0	51	0.0	-87.94	381.61	9.55	-78.39
C[NH+](C)CCN(CC1=CC=CC=N1)C(=O)C1=CC=C(C(=O)[O-])N=C1	REAL300004519144	0	44	0.0	-80.91	352.56	7.47	-73.44
C[NH+](C)CCN(CC1=CC=CC=N1)C(=O)C1=CC=C(C(=O)[O-])C=N1	REAL300004519145	0	44	0.0	-75.91	353.84	9.59	-66.32
C[NH+](C)CCN(CC1=CC=CC=N1)C(=O)CC(C)(C)CC(=O)[O-]	REAL300004519146	0	50	0.0	-85.96	370.33	8.94	-77.02
C[NH+](C)CCN(CC1=CC=CC=N1)C(=O)C1=CC=C(C(=O)[O-])C=C1F	REAL300004519147	0	45	0.0	-74.53	362.47	9.35	-65.18
C[NH+](C)CCN(CC1=CC=CC=N1)C(=O)C1=CN=C(C(=O)[O-])C=N1	REAL300004519148	0	43	0.0	-70.13	351.73	6.88	-63.25
C[NH+](C)CCN(CC1=CC=CC=N1)C(=O)[C@H]1CC[C@H](C(=O)[O-])CC1	REAL300004519149	0	51	0.0	-83.74	387.74	9.63	-74.11
C[NH+](C)CCN(CC1=CC=CC=N1)C(=O)C1CCC(C(=O)[O-])CC1	REAL300004519150	0	51	0.0	-72.44	388.56	9.69	-62.75
C[NH+](C)CCN(CC1=CC=CC=N1)C(=O)CC1=CC=C(C(=O)[O-])C=C1	REAL300004519151	0	48	0.0	-91.57	390.51	10.38	-81.19
C[NH+](C)CCN(CC1=CC=CC=N1)C(=O)CN1C=C(C(=O)[O-])N=N1	REAL300004519152	0	44	0.0	-104.31	363.00	6.12	-98.19
CC1=NC(C(=O)N(CC[NH+](C)C)CC2=CC=CC=N2)=CC=C1C(=O)[O-]	REAL300004519153	0	47	0.0	-75.48	369.90	10.06	-65.42
C[NH+](C)CCN(CC1=CC=CC=N1)C(=O)C1=CC=C(C(=O)[O-])C=C1	REAL300004519154	0	45	0.0	-71.76	356.30	9.04	-62.72
C[NH+](C)CCN(CC1=CC=CC=N1)C(=O)[C@H]1CC[C@@H](C(=O)[O-])C1	REAL300004519155	0	48	0.0	-80.95	365.08	9.46	-71.49
C[NH+](C)CCN(CC1=CC=CC=N1)C(=O)C1=CC=CC(CC(=O)[O-])=C1	REAL300004519156	0	48	0.0	-77.67	379.00	10.15	-67.52
C[NH+](C)CCN(CC1=CC=CC=N1)C(=O)C1=C(CC(=O)[O-])OC=C1	REAL300004519157	0	45	0.0	-68.07	368.42	8.42	-59.65
CC1=COC(CC(=O)[O-])=C1C(=O)N(CC[NH+](C)C)CC1=CC=CC=N1	REAL300004519158	0	48	0.0	-93.57	391.12	9.06	-84.51
C[NH+](C)CCN(CC1=CC=CC=N1)C(=O)C1=CC(C(=O)[O-])=CC=N1	REAL300004519159	0	44	0.0	-87.41	356.34	8.78	-78.63
C[NH+](C)CCN(CC1=CC=CC=N1)C(=O)CC1CCC(C(=O)[O-])CC1	REAL300004519160	0	54	0.0	-86.07	410.64	10.65	-75.42
C[NH+](C)CCN(CC1=CC=CC=N1)C(=O)CC(C)(C)CC(=O)[O-]	REAL300004519161	0	50	0.0	-85.96	370.33	8.94	-77.02
CC(CC(=O)[O-])CC(=O)N(CC[NH+](C)C)CC1=CC=CC=N1	REAL300004519162	0	47	0.0	-89.34	360.58	8.56	-80.78
C[NH+](C)CCN(CC1=CC=CC=N1)C(=O)C1=CC=NC2=C(C(=O)[O-])C=NN21	REAL300004519163	0	47	0.0	-86.79	383.01	8.28	-78.51
C[NH+](C)CCN(CC1=CC=CC=N1)C(=O)C1=C(CC(=O)[O-])C2=CC=CC=C2N1	REAL300004519164	0	52	0.0	-85.65	408.85	11.16	-74.49
C[NH+](C)CCN(CC1=CC=CC=N1)C(=O)C1=NOC(C(=O)[O-])=C1	REAL300004519165	0	41	0.0	-66.52	340.32	7.53	-58.99
C[NH+](C)CCN(CC1=CC=CC=N1)C(=O)CC1CCCC2=CC=C(C(=O)[O-])C=C21	REAL300004519166	0	58	0.0	-68.24	442.63	12.54	-55.70
CC1=C(C(=O)N(CC[NH+](C)C)CC2=CC=CC=N2)C=C(C(=O)[O-])O1	REAL300004519167	0	45	0.0	-65.64	369.17	8.52	-57.12
CC1=C(C(=O)[O-])OC(C(=O)N(CC[NH+](C)C)CC2=CC=CC=N2)=C1	REAL300004519168	0	45	0.0	-77.82	361.64	9.18	-68.64
C[NH+](C)CCN(CC1=CC=CC=N1)C(=O)CN1C=C(C(=O)[O-])C=N1	REAL300004519169	0	45	0.0	-87.03	372.59	7.78	-79.25
C[NH+](C)CCN(CC1=CC=CC=N1)C(=O)C1=CC=C(C=CC(=O)[O-])O1	REAL300004519170	0	46	0.0	-58.64	375.11	9.33	-49.31
C[NH+](C)CCN(CC1=CC=CC=N1)C(=O)C1=CC=C(OCC(=O)[O-])C=C1	REAL300004519171	0	49	0.0	-75.07	387.30	9.34	-65.73
C[NH+](C)CCN(CC1=CC=CC=N1)C(=O)CCSCC(=O)[O-]	REAL300004519172	0	45	0.0	-80.93	371.01	8.70	-72.23
C[NH+](C)CCN(CC1=CC=CC=N1)C(=O)C1=CC=C(C(=O)[O-])C=N1	REAL300004519173	0	44	0.0	-75.91	353.84	9.59	-66.32
CN1N=C(C(=O)[O-])C=C1C(=O)N(CC[NH+](C)C)CC1=CC=CC=N1	REAL300004519174	0	45	0.0	-76.09	360.98	6.79	-69.30
C[C@@H]1C[C@H](C(=O)N(CC[NH+](C)C)CC2=CC=CC=N2)O[C@H]1C(=O)[O-]	REAL300004519175	0	49	0.0	-82.22	381.63	8.93	-73.29
C[NH+](C)CCN(CC1=CC=CC=N1)C(=O)C1=CC=C(CC(=O)[O-])C=C1	REAL300004519176	0	48	0.0	-69.79	380.78	9.93	-59.86
C[NH+](C)CCN(CC1=CC=CC=N1)C(=O)C1=CC=C(C=CC(=O)[O-])C=C1	REAL300004519177	0	49	0.0	-75.86	388.39	10.33	-65.53
C[NH+](C)CCN(CC1=CC=CC=N1)C(=O)C=CC1=CC(C(=O)[O-])=CO1	REAL300004519178	0	46	0.0	-75.44	385.88	9.19	-66.25
C[NH+](C)CCN(CC1=CC=CC=N1)C(=O)COCC1=C(C(=O)[O-])N=CO1	REAL300004519179	0	48	0.0	-97.97	393.94	5.27	-92.70
C[NH+](C)CCN(CC1=CC=CC=N1)C(=O)C=CC1=CC=C(C(=O)[O-])O1	REAL300004519180	0	46	0.0	-61.27	387.45	9.54	-51.73
C[NH+](C)CCN(CC1=CC=CC=N1)C(=O)[C@H]1CC[C@@H](C(=O)[O-])C1	REAL300004519181	0	48	0.0	-80.95	365.08	9.46	-71.49
CC1=CC=C(C(=O)N(CC[NH+](C)C)CC2=CC=CC=N2)C=C1C(=O)[O-]	REAL300004519182	0	48	0.0	-79.25	372.81	9.87	-69.38
C[NH+](C)CCN(CC1=CC=CC=N1)C(=O)C1=CN=CC(C(=O)[O-])=C1	REAL300004519183	0	44	0.0	-77.28	351.34	7.14	-70.14
CC1=NC=C(C(=O)[O-])C=C1C(=O)N(CC[NH+](C)C)CC1=CC=CC=N1	REAL300004519184	0	47	0.0	-65.49	380.32	8.26	-57.23
C[NH+](C)CCN(CC1=CC=CC=N1)C(=O)CN1C=CC(C(=O)[O-])=N1	REAL300004519185	0	45	0.0	-98.11	371.90	7.83	-90.28
C[NH+](C)CCN(CC1=CC=CC=N1)C(=O)CCCN1C=CC(C(=O)[O-])=N1	REAL300004519186	0	51	0.0	-116.01	415.62	9.24	-106.77
C[NH+](C)CCN(CC1=CC=CC=N1)C(=O)[C@H]1CC[C@H]1C(=O)[O-]	REAL300004519187	0	45	0.0	-69.06	347.71	9.13	-59.93
C[NH+](C)CCN(CC1=CC=CC=N1)C(=O)[C@H]1CC[C@@H](CCC(=O)[O-])O1	REAL300004519188	0	52	0.0	-102.04	405.65	9.48	-92.56
C[NH+](C)CCN(CC1=CC=CC=N1)C(=O)CC[C@@H]1C[C@H](C(=O)[O-])CO1	REAL300004519189	0	52	0.0	-90.79	408.74	8.48	-82.31
C[NH+](C)CCN(CC1=CC=CC=N1)C(=O)[C@H]1CC[C@H]1C(=O)[O-]	REAL300004519190	0	45	0.0	-69.06	347.71	9.13	-59.93
CC1=C(C(=O)N(CC[NH+](C)C)CC2=CC=CC=N2)OC(C(=O)[O-])=C1	REAL300004519191	0	45	0.0	-42.20	365.69	8.82	-33.38
C[NH+](C)CCN(CC1=CC=CC=N1)C(=O)[C@@H]1C2C=CC(CC2)[C@@H]1C(=O)[O-]	REAL300004519192	0	53	0.0	-81.00	395.47	10.95	-70.05
CC(C)C(C(=O)[O-])C(=O)N(CC[NH+](C)C)CC1=CC=CC=N1	REAL300004519193	0	47	0.0	-73.61	364.70	8.35	-65.26
C[NH+](C)CCN(CC1=CC=CC=N1)C(=O)[C@H]1CCCC[C@H]1C(=O)[O-]	REAL300004519194	0	51	0.0	-79.06	376.12	10.13	-68.93
C[NH+](C)CCN(CC1=CC=CC=N1)C(=O)CN1CCCC(C(=O)[O-])C1	REAL300004519195	1	53	0.0	-79.90	405.16	7.71	-72.19
C[NH+](C)CCN(CC1=CC=CC=N1)C(=O)C1=C(CC(=O)[O-])C2=CC=CC=C2N1	REAL300004519196	0	52	0.0	-85.65	408.85	11.16	-74.49
C[NH+](C)CCN(CC1=CC=CC=N1)C(=O)CN1C=C(C(=O)[O-])C2=CC=CC=C21	REAL300004519197	0	52	0.0	-96.27	423.85	11.78	-84.49
C[NH+](C)CCN(CC1=CC=CC=N1)C(=O)C1CC2(CC2C(=O)[O-])C1	REAL300004519198	0	49	0.0	-84.13	380.64	9.73	-74.40
C[NH+](C)CCN(CC1=CC=CC=N1)C(=O)[C@H]1C[C@@H](C(=O)[O-])C1	REAL300004519199	0	45	0.0	-76.33	348.88	8.86	-67.47
CC(C)[C@@]1(C(=O)[O-])C[C@@H]1C(=O)N(CC[NH+](C)C)CC1=CC=CC=N1	REAL300004519200	0	51	0.0	-98.24	398.17	10.35	-87.89
CC1=CC=C(C(=O)[O-])C=C1C(=O)N(CC[NH+](C)C)CC1=CC=CC=N1	REAL300004519201	0	48	0.0	-58.86	386.39	10.02	-48.84
C[NH+](C)CCN(CC1=CC=CC=N1)C(=O)C1CC(C)(C(=O)[O-])C1	REAL300004519202	0	48	0.0	-66.72	368.72	8.83	-57.89
C[NH+](C)CCN(CC1=CC=CC=N1)C(=O)C1=CC(C(=O)[O-])=NN1	REAL300004519203	0	42	0.0	-86.70	338.64	6.26	-80.44
CC1=C(C(=O)[O-])C=NC=C1C(=O)N(CC[NH+](C)C)CC1=CC=CC=N1	REAL300004519204	0	47	0.0	-75.28	372.90	7.92	-67.36
CCCC(C(=O)[O-])C(=O)N(CC[NH+](C)C)CC1=CC=CC=N1	REAL300004519205	0	47	0.0	-68.99	365.13	8.84	-60.15
CC1=CC(C(=O)[O-])=CC=C1C(=O)N(CC[NH+](C)C)CC1=CC=CC=N1	REAL300004519206	0	48	0.0	-74.27	383.38	9.89	-64.38
C[NH+](C)CCN(CC1=CC=CC=N1)C(=O)C1=CC=C(C(=O)[O-])C=C1Cl	REAL300004519207	0	45	0.0	-74.19	379.43	9.77	-64.42
C[NH+](C)CCN(CC1=CC=CC=N1)C(=O)C1CC2(CC(C(=O)[O-])C2)C1	REAL300004519208	0	52	0.0	-90.34	400.09	10.31	-80.03
COC1=CC(C(=O)[O-])=NC(C(=O)N(CC[NH+](C)C)CC2=CC=CC=N2)=C1	REAL300004519209	0	48	0.0	-30.52	382.40	8.22	-22.30
CN1C(C(=O)[O-])=CC=C1C(=O)N(CC[NH+](C)C)CC1=CC=CC=N1	REAL300004519210	0	46	0.0	-66.09	361.17	8.43	-57.66
C[NH+](C)CCN(CC1=CC=CC=N1)C(=O)C1=CC=C(CCC(=O)[O-])C=C1	REAL300004519211	0	51	0.0	-75.17	402.18	10.74	-64.43
C[NH+](C)CCN(CC1=CC=CC=N1)C(=O)CC1(CC(=O)[O-])CC1	REAL300004519212	0	48	0.0	-76.04	372.38	9.24	-66.80
C[NH+](C)CCN(CC1=CC=CC=N1)C(=O)C1CC2(C1)C(C(=O)[O-])C2(F)F	REAL300004519213	0	49	0.0	-71.00	398.31	10.12	-60.88
C[NH+](C)CCN(CC1=CC=CC=N1)C(=O)C1=CSC(C(=O)[O-])=N1	REAL300004519214	0	41	0.0	-43.37	348.75	7.74	-35.63
C[NH+](C)CCN(CC1=CC=CC=N1)C(=O)[C@@]1(C)C[C@H]1C(=O)[O-]	REAL300004519215	0	45	0.0	-59.94	350.48	8.21	-51.73
CC1=C(C(=O)N(CC[NH+](C)C)CC2=CC=CC=N2)C=C(C(=O)[O-])S1	REAL300004519216	0	45	0.0	-64.40	376.57	9.13	-55.27
C[NH+](C)CCN(CC1=CC=CC=N1)C(=O)C1=CC2=C(SC(C(=O)[O-])=C2)S1	REAL300004519217	0	45	0.0	-92.06	385.04	10.53	-81.53
COC1=CC(C(=O)[O-])=C(Cl)C(C(=O)N(CC[NH+](C)C)CC2=CC=CC=N2)=C1	REAL300004519218	0	49	0.0	-79.84	404.70	8.94	-70.90
C[NH+](C)CCN(CC1=CC=CC=N1)C(=O)C1=CC2=C(C(=O)[O-])C=CC=C2S1	REAL300004519219	0	48	0.0	-106.23	388.34	10.18	-96.05
C[NH+](C)CCN(CC1=CC=CC=N1)C(=O)CCC1=CC=CN=C1C(=O)[O-]	REAL300004519220	0	50	0.0	-65.72	399.40	9.18	-56.54
C[NH+](C)CCN(CC1=CC=CC=N1)C(=O)/C=C/C1=CC=C(C(=O)[O-])C=C1	REAL300004519221	0	49	0.0	-89.54	396.71	10.75	-78.79
C[NH+](C)CCN(CC1=CC=CC=N1)C(=O)C1=CC2=C(N1)C(C(=O)[O-])=CS2	REAL300004519222	0	46	0.0	-56.20	366.67	8.57	-47.63
C[NH+](C)CCN(CC1=CC=CC=N1)C(=O)C1=CC2=C(C=C(C(=O)[O-])S2)N1	REAL300004519223	0	46	0.0	-72.08	381.01	9.48	-62.60
C[NH+](C)CCN(CC1=CC=CC=N1)C(=O)C1=CC2=C(N1)C(C(=O)[O-])=CO2	REAL300004519224	0	46	0.0	-49.50	364.45	8.18	-41.32
CC1=C(C(=O)[O-])C=CC=C1C(=O)N(CC[NH+](C)C)CC1=CC=CC=N1	REAL300004519225	0	48	0.0	-81.23	380.47	9.96	-71.27
C[NH+](C)CCN(CC1=CC=CC=N1)C(=O)C=CC1=CC=C(C(=O)[O-])N=C1	REAL300004519226	0	48	0.0	-78.57	397.14	9.17	-69.40
C[NH+](C)CCN(CC1=CC=CC=N1)C(=O)C1=CC(C(=O)[O-])=CS1	REAL300004519227	0	42	0.0	-89.41	342.95	7.60	-81.81
C[NH+](C)CCN(CC1=CC=CC=N1)C(=O)[C@@H]1[C@H]2CC[C@H](O2)[C@@H]1C(=O)[O-]	REAL300004519228	0	50	0.0	-70.88	378.91	8.34	-62.54
C[NH+](C)CCN(CC1=CC=CC=N1)C(=O)C1=CC=CC2=C(C(=O)[O-])C=CC=C12	REAL300004519229	0	51	0.0	-80.72	403.13	11.36	-69.36
CC(C)[C@]1(C(=O)N(CC[NH+](C)C)CC2=CC=CC=N2)C[C@H]1C(=O)[O-]	REAL300004519230	0	51	0.0	-59.80	382.59	9.28	-50.52
CC1=CC(C(=O)[O-])=CC=C1CC(=O)N(CC[NH+](C)C)CC1=CC=CC=N1	REAL300004519231	0	51	0.0	-92.84	407.16	10.86	-81.98
C[NH+](C)CCN(CC1=CC=CC=N1)C(=O)CC1=CC(C(=O)[O-])=CS1	REAL300004519232	0	45	0.0	-89.21	382.05	9.51	-79.70
C[NH+](C)CCN(CC1=CC=CC=N1)C(=O)CC1=CC=C(C(=O)[O-])C(F)=C1	REAL300004519233	0	48	0.0	-105.58	390.39	10.21	-95.37
C[NH+](C)CCN(CC1=CC=CC=N1)C(=O)[C@H]1[C@@H](C(=O)[O-])C1(C)C	REAL300004519234	0	48	0.0	-79.48	367.27	9.03	-70.45
C[NH+](C)CCN(CC1=CC=CC=N1)C(=O)C1=C2CCCCC2=C(C(=O)[O-])S1	REAL300004519235	0	52	0.0	-88.40	401.32	11.34	-77.06
C[N@@H+]1CCCC(N2CCN(C(=O)C3=CC=C(C(=O)[O-])C=C3)CC2)C1	REAL300004519236	0	49	0.0	-72.68	364.30	7.52	-65.16
C[N@H+]1CCCC(N2CCN(C(=O)C3=CC=C(C(=O)[O-])C=C3)CC2)C1	REAL300004519236	1	49	0.0	-73.76	361.71	7.28	-66.48
C[N@@H+]1CCCC(N2CCN(C(=O)C3=CC=CC(OCC(=O)[O-])=C3)CC2)C1	REAL300004519237	0	53	0.0	-83.22	383.05	7.06	-76.16
C[N@H+]1CCCC(N2CCN(C(=O)C3=CC=CC(OCC(=O)[O-])=C3)CC2)C1	REAL300004519237	1	53	0.0	-80.85	387.74	7.34	-73.51
C[N@@H+]1CCCC(N2CCN(C(=O)C3=CC=CC(C(=O)[O-])=C3)CC2)C1	REAL300004519238	0	49	0.0	-83.58	363.73	7.46	-76.12
C[N@H+]1CCCC(N2CCN(C(=O)C3=CC=CC(C(=O)[O-])=C3)CC2)C1	REAL300004519238	1	49	0.0	-84.54	354.50	6.98	-77.56
C[N@@H+]1CCCC(N2CCN(C(=O)C3=CC=C(C(=O)[O-])S3)CC2)C1	REAL300004519239	0	46	0.0	-69.14	355.37	6.58	-62.56
C[N@H+]1CCCC(N2CCN(C(=O)C3=CC=C(C(=O)[O-])S3)CC2)C1	REAL300004519239	1	46	0.0	-70.13	347.53	6.16	-63.97
C[N@@H+]1CCCC(N2CCN(C(=O)C3=CC=CC(C(=O)[O-])=N3)CC2)C1	REAL300004519240	0	48	0.0	-61.51	359.50	6.52	-54.99
C[N@H+]1CCCC(N2CCN(C(=O)C3=CC=CC(C(=O)[O-])=N3)CC2)C1	REAL300004519240	1	48	0.0	-62.13	351.85	6.07	-56.06
CC(SC1=CC=CC=C1C(=O)N1CCN(C2CCC[N@H+](C)C2)CC1)C(=O)[O-]	REAL300004519241	0	56	0.0	-74.23	414.05	8.85	-65.38
CC(SC1=CC=CC=C1C(=O)N1CCN(C2CCC[N@@H+](C)C2)CC1)C(=O)[O-]	REAL300004519241	1	56	0.0	-83.74	421.13	9.30	-74.44
C[N@@H+]1CCCC(N2CCN(C(=O)CCC3=CC=C(C(=O)[O-])C=C3)CC2)C1	REAL300004519242	0	55	0.0	-79.23	410.07	9.35	-69.88
C[N@H+]1CCCC(N2CCN(C(=O)CCC3=CC=C(C(=O)[O-])C=C3)CC2)C1	REAL300004519242	1	55	0.0	-79.72	407.51	9.11	-70.61
C[N@@H+]1CCCC(N2CCN(C(=O)C3=CC=NC(C(=O)[O-])=C3)CC2)C1	REAL300004519243	0	48	0.0	-68.91	359.31	5.70	-63.21
C[N@H+]1CCCC(N2CCN(C(=O)C3=CC=NC(C(=O)[O-])=C3)CC2)C1	REAL300004519243	1	48	0.0	-84.39	352.33	5.30	-79.09
C[N@@H+]1CCCC(N2CCN(C(=O)C=CC3=CC=C(C(=O)[O-])C=C3)CC2)C1	REAL300004519244	0	53	0.0	-80.35	387.25	8.36	-71.99
C[N@H+]1CCCC(N2CCN(C(=O)C=CC3=CC=C(C(=O)[O-])C=C3)CC2)C1	REAL300004519244	1	53	0.0	-79.57	390.00	8.55	-71.02
C[N@@H+]1CCCC(N2CCN(C(=O)C3=CC(C(=O)[O-])=CC([N+](=O)[O-])=C3)CC2)C1	REAL300004519245	0	51	0.0	-65.04	390.31	8.09	-56.95
C[N@H+]1CCCC(N2CCN(C(=O)C3=CC(C(=O)[O-])=CC([N+](=O)[O-])=C3)CC2)C1	REAL300004519245	1	51	0.0	-62.69	384.06	7.70	-54.99
C[N@@H+]1CCCC(N2CCN(C(=O)C3=CC(C(=O)[O-])=CC([N+](=O)[O-])=C3)CC2)C1	REAL300004519246	0	51	0.0	-65.04	390.31	8.09	-56.95
C[N@H+]1CCCC(N2CCN(C(=O)C3=CC(C(=O)[O-])=CC([N+](=O)[O-])=C3)CC2)C1	REAL300004519246	1	51	0.0	-62.69	384.06	7.70	-54.99
C[N@@H+]1CCCC(N2CCN(C(=O)C3=CC(C(=O)[O-])=NN3C3=CC=CC=C3)CC2)C1	REAL300004519247	0	56	0.0	-76.43	408.54	7.96	-68.47
C[N@H+]1CCCC(N2CCN(C(=O)C3=CC(C(=O)[O-])=NN3C3=CC=CC=C3)CC2)C1	REAL300004519247	1	56	0.0	-74.93	409.72	8.15	-66.78
C[N@@H+]1CCCC(N2CCN(C(=O)C3=CC=C(C(=O)[O-])O3)CC2)C1	REAL300004519248	0	46	0.0	-61.61	347.18	6.11	-55.50
C[N@H+]1CCCC(N2CCN(C(=O)C3=CC=C(C(=O)[O-])O3)CC2)C1	REAL300004519248	1	46	0.0	-68.78	340.16	5.79	-62.99
C[N@@H+]1CCCC(N2CCN(C(=O)CCC3=CC=CC=C3C(=O)[O-])CC2)C1	REAL300004519249	0	55	0.0	-79.14	391.01	8.44	-70.70
C[N@H+]1CCCC(N2CCN(C(=O)CCC3=CC=CC=C3C(=O)[O-])CC2)C1	REAL300004519249	1	55	0.0	-78.95	393.46	8.62	-70.33
CC1=CC(C(=O)N2CCN(C3CCC[N@@H+](C)C3)CC2)=CC(C)=C1OCC(=O)[O-]	REAL300004519250	0	59	0.0	-78.29	427.06	8.61	-69.68
CC1=CC(C(=O)N2CCN(C3CCC[N@H+](C)C3)CC2)=CC(C)=C1OCC(=O)[O-]	REAL300004519250	1	59	0.0	-75.75	438.56	9.29	-66.46
C[N@@H+]1CCCC(N2CCN(C(=O)CC3=CC=CC(C(=O)[O-])=C3)CC2)C1	REAL300004519251	0	52	0.0	-87.65	378.53	7.88	-79.77
C[N@H+]1CCCC(N2CCN(C(=O)CC3=CC=CC(C(=O)[O-])=C3)CC2)C1	REAL300004519251	1	52	0.0	-86.79	381.02	8.07	-78.72
C[N@@H+]1CCCC(N2CCN(C(=O)C3CCCC(C(=O)[O-])C3)CC2)C1	REAL300004519252	0	55	0.0	-84.41	379.35	7.64	-76.77
C[N@H+]1CCCC(N2CCN(C(=O)C3CCCC(C(=O)[O-])C3)CC2)C1	REAL300004519252	1	55	0.0	-74.20	372.13	7.17	-67.03
C[N@@H+]1CCCC(N2CCN(C(=O)C3=CC=C(C(=O)[O-])N=C3)CC2)C1	REAL300004519253	0	48	0.0	-75.83	359.94	5.73	-70.10
C[N@H+]1CCCC(N2CCN(C(=O)C3=CC=C(C(=O)[O-])N=C3)CC2)C1	REAL300004519253	1	48	0.0	-76.10	350.45	5.12	-70.98
C[N@@H+]1CCCC(N2CCN(C(=O)C3=CC=C(C(=O)[O-])C=N3)CC2)C1	REAL300004519254	0	48	0.0	-68.30	356.61	6.35	-61.95
C[N@H+]1CCCC(N2CCN(C(=O)C3=CC=C(C(=O)[O-])C=N3)CC2)C1	REAL300004519254	1	48	0.0	-68.56	351.20	6.09	-62.47
C[N@@H+]1CCCC(N2CCN(C(=O)CC(C)(C)CC(=O)[O-])CC2)C1	REAL300004519255	0	54	0.0	-76.65	362.98	6.62	-70.03
C[N@H+]1CCCC(N2CCN(C(=O)CC(C)(C)CC(=O)[O-])CC2)C1	REAL300004519255	1	54	0.0	-77.56	365.52	6.83	-70.73
C[N@@H+]1CCCC(N2CCN(C(=O)C3=CC=C(C(=O)[O-])C=C3F)CC2)C1	REAL300004519256	0	49	0.0	-72.22	370.31	7.55	-64.67
C[N@H+]1CCCC(N2CCN(C(=O)C3=CC=C(C(=O)[O-])C=C3F)CC2)C1	REAL300004519256	1	49	0.0	-74.54	362.44	7.11	-67.43
C[N@@H+]1CCCC(N2CCN(C(=O)C3=CN=C(C(=O)[O-])C=N3)CC2)C1	REAL300004519257	0	47	0.0	-69.22	343.80	4.06	-65.16
C[N@H+]1CCCC(N2CCN(C(=O)C3=CN=C(C(=O)[O-])C=N3)CC2)C1	REAL300004519257	1	47	0.0	-70.28	351.49	4.48	-65.80
C[N@@H+]1CCCC(N2CCN(C(=O)[C@H]3CC[C@H](C(=O)[O-])CC3)CC2)C1	REAL300004519258	0	55	0.0	-75.74	378.70	7.28	-68.46
C[N@H+]1CCCC(N2CCN(C(=O)[C@H]3CC[C@H](C(=O)[O-])CC3)CC2)C1	REAL300004519258	1	55	0.0	-74.72	385.96	7.67	-67.05
C[N@@H+]1CCCC(N2CCN(C(=O)C3CCC(C(=O)[O-])CC3)CC2)C1	REAL300004519259	0	55	0.0	-87.76	378.53	7.64	-80.12
C[N@H+]1CCCC(N2CCN(C(=O)C3CCC(C(=O)[O-])CC3)CC2)C1	REAL300004519259	1	55	0.0	-88.55	370.91	7.19	-81.36
C[N@@H+]1CCCC(N2CCN(C(=O)CC3=CC=C(C(=O)[O-])C=C3)CC2)C1	REAL300004519260	0	52	0.0	-89.06	388.63	8.52	-80.54
C[N@H+]1CCCC(N2CCN(C(=O)CC3=CC=C(C(=O)[O-])C=C3)CC2)C1	REAL300004519260	1	52	0.0	-89.33	386.10	8.30	-81.03
C[N@@H+]1CCCC(N2CCN(C(=O)CN3C=C(C(=O)[O-])N=N3)CC2)C1	REAL300004519261	0	48	0.0	-91.17	365.83	4.47	-86.70
C[N@H+]1CCCC(N2CCN(C(=O)CN3C=C(C(=O)[O-])N=N3)CC2)C1	REAL300004519261	1	48	0.0	-91.98	358.16	4.00	-87.98
CC1=NC(C(=O)N2CCN(C3CCC[N@@H+](C)C3)CC2)=CC=C1C(=O)[O-]	REAL300004519262	0	51	0.0	-65.42	374.93	7.02	-58.40
CC1=NC(C(=O)N2CCN(C3CCC[N@H+](C)C3)CC2)=CC=C1C(=O)[O-]	REAL300004519262	1	51	0.0	-68.37	372.22	6.85	-61.52
C[N@@H+]1CCCC(N2CCN(C(=O)C3=CC=C(C(=O)[O-])C=C3)CC2)C1	REAL300004519263	0	49	0.0	-72.68	364.30	7.52	-65.16
C[N@H+]1CCCC(N2CCN(C(=O)C3=CC=C(C(=O)[O-])C=C3)CC2)C1	REAL300004519263	1	49	0.0	-73.76	361.71	7.28	-66.48
C[N@@H+]1CCCC(N2CCN(C(=O)[C@H]3CC[C@@H](C(=O)[O-])C3)CC2)C1	REAL300004519264	0	52	0.0	-85.45	357.63	6.53	-78.92
C[N@H+]1CCCC(N2CCN(C(=O)[C@H]3CC[C@@H](C(=O)[O-])C3)CC2)C1	REAL300004519264	1	52	0.0	-85.30	364.21	6.94	-78.36
C[N@@H+]1CCCC(N2CCN(C(=O)C3=CC=CC(CC(=O)[O-])=C3)CC2)C1	REAL300004519265	0	52	0.0	-75.60	376.27	7.62	-67.98
C[N@H+]1CCCC(N2CCN(C(=O)C3=CC=CC(CC(=O)[O-])=C3)CC2)C1	REAL300004519265	1	52	0.0	-81.06	378.06	7.80	-73.26
C[N@@H+]1CCCC(N2CCN(C(=O)C3=C(CC(=O)[O-])OC=C3)CC2)C1	REAL300004519266	0	49	0.0	-83.00	366.50	6.51	-76.49
C[N@H+]1CCCC(N2CCN(C(=O)C3=C(CC(=O)[O-])OC=C3)CC2)C1	REAL300004519266	1	49	0.0	-83.56	360.29	6.08	-77.48
CC1=COC(CC(=O)[O-])=C1C(=O)N1CCN(C2CCC[N@@H+](C)C2)CC1	REAL300004519267	0	52	0.0	-56.34	384.26	7.03	-49.31
CC1=COC(CC(=O)[O-])=C1C(=O)N1CCN(C2CCC[N@H+](C)C2)CC1	REAL300004519267	1	52	0.0	-60.52	381.74	6.82	-53.70
C[N@@H+]1CCCC(N2CCN(C(=O)C3=CC(C(=O)[O-])=CC=N3)CC2)C1	REAL300004519268	0	48	0.0	-75.83	359.02	6.56	-69.27
C[N@H+]1CCCC(N2CCN(C(=O)C3=CC(C(=O)[O-])=CC=N3)CC2)C1	REAL300004519268	1	48	0.0	-77.83	356.45	6.34	-71.49
C[N@@H+]1CCCC(N2CCN(C(=O)C34CC(C(=O)[O-])(C3)C4)CC2)C1	REAL300004519269	0	50	0.0	-73.00	362.08	7.17	-65.83
C[N@H+]1CCCC(N2CCN(C(=O)C34CC(C(=O)[O-])(C3)C4)CC2)C1	REAL300004519269	1	50	0.0	-73.81	354.46	6.72	-67.09
C[N@@H+]1CCCC(N2CCN(C(=O)C3(C(=O)[O-])CCC3)CC2)C1	REAL300004519270	0	49	0.0	-64.44	345.08	6.38	-58.06
C[N@H+]1CCCC(N2CCN(C(=O)C3(C(=O)[O-])CCC3)CC2)C1	REAL300004519270	1	49	0.0	-65.21	337.45	5.95	-59.26
C[N@@H+]1CCCC(N2CCN(C(=O)CC3CCC(C(=O)[O-])CC3)CC2)C1	REAL300004519271	0	58	0.0	-73.85	400.47	8.54	-65.31
C[N@H+]1CCCC(N2CCN(C(=O)CC3CCC(C(=O)[O-])CC3)CC2)C1	REAL300004519271	1	58	0.0	-84.74	400.07	8.31	-76.43
C[N@@H+]1CCCC(N2CCN(C(=O)C34CCC(C(=O)[O-])(CC3)C4)CC2)C1	REAL300004519272	0	56	0.0	-86.53	379.78	7.26	-79.27
C[N@H+]1CCCC(N2CCN(C(=O)C34CCC(C(=O)[O-])(CC3)C4)CC2)C1	REAL300004519272	1	56	0.0	-86.32	382.41	7.44	-78.88
C[N@@H+]1CCCC(N2CCN(C(=O)C34CCC(C(=O)[O-])(CC3)CC4)CC2)C1	REAL300004519273	0	59	0.0	-77.16	388.22	7.46	-69.70
C[N@H+]1CCCC(N2CCN(C(=O)C34CCC(C(=O)[O-])(CC3)CC4)CC2)C1	REAL300004519273	1	59	0.0	-76.51	390.77	7.66	-68.85
C[N@@H+]1CCCC(N2CCN(C(=O)CC(C)(C)CC(=O)[O-])CC2)C1	REAL300004519274	0	54	0.0	-76.65	362.98	6.62	-70.03
C[N@H+]1CCCC(N2CCN(C(=O)CC(C)(C)CC(=O)[O-])CC2)C1	REAL300004519274	1	54	0.0	-77.56	365.52	6.83	-70.73
CC(CC(=O)[O-])CC(=O)N1CCN(C2CCC[N@H+](C)C2)CC1	REAL300004519275	0	51	0.0	-80.09	355.76	6.46	-73.63
CC(CC(=O)[O-])CC(=O)N1CCN(C2CCC[N@@H+](C)C2)CC1	REAL300004519275	1	51	0.0	-79.35	353.23	6.26	-73.09
C[N@@H+]1CCCC(N2CCN(C(=O)C3=CC=NC4=C(C(=O)[O-])C=NN43)CC2)C1	REAL300004519276	0	51	0.0	-89.96	382.18	5.85	-84.11
C[N@H+]1CCCC(N2CCN(C(=O)C3=CC=NC4=C(C(=O)[O-])C=NN43)CC2)C1	REAL300004519276	1	51	0.0	-87.04	384.44	6.06	-80.98
C[N@@H+]1CCCC(N2CCN(C(=O)C3=C(CC(=O)[O-])C4=CC=CC=C4N3)CC2)C1	REAL300004519277	0	56	0.0	-84.48	410.26	7.50	-76.98
C[N@H+]1CCCC(N2CCN(C(=O)C3=C(CC(=O)[O-])C4=CC=CC=C4N3)CC2)C1	REAL300004519277	1	56	0.0	-81.82	407.59	8.23	-73.59
C[N@@H+]1CCCC(N2CCN(C(=O)C3=NOC(C(=O)[O-])=C3)CC2)C1	REAL300004519278	0	45	0.0	-66.83	331.51	4.99	-61.84
C[N@H+]1CCCC(N2CCN(C(=O)C3=NOC(C(=O)[O-])=C3)CC2)C1	REAL300004519278	1	45	0.0	-65.61	334.02	5.19	-60.42
C[N@@H+]1CCCC(N2CCN(C(=O)C3(C(=O)[O-])CCCC3)CC2)C1	REAL300004519279	0	52	0.0	-70.81	351.51	6.42	-64.39
C[N@H+]1CCCC(N2CCN(C(=O)C3(C(=O)[O-])CCCC3)CC2)C1	REAL300004519279	1	52	0.0	-68.49	351.51	6.41	-62.08
C[N@@H+]1CCCC(N2CCN(C(=O)CC3CCCC4=CC=C(C(=O)[O-])C=C43)CC2)C1	REAL300004519280	0	62	0.0	-75.38	443.00	10.74	-64.64
C[N@H+]1CCCC(N2CCN(C(=O)CC3CCCC4=CC=C(C(=O)[O-])C=C43)CC2)C1	REAL300004519280	1	62	0.0	-76.06	435.16	10.31	-65.75
CC1=C(C(=O)N2CCN(C3CCC[N@@H+](C)C3)CC2)C=C(C(=O)[O-])O1	REAL300004519281	0	49	0.0	-68.55	366.44	6.70	-61.85
CC1=C(C(=O)N2CCN(C3CCC[N@H+](C)C3)CC2)C=C(C(=O)[O-])O1	REAL300004519281	1	49	0.0	-69.82	359.85	6.33	-63.49
CC1=C(C(=O)[O-])OC(C(=O)N2CCN(C3CCC[N@@H+](C)C3)CC2)=C1	REAL300004519282	0	49	0.0	-67.80	362.93	6.51	-61.29
CC1=C(C(=O)[O-])OC(C(=O)N2CCN(C3CCC[N@H+](C)C3)CC2)=C1	REAL300004519282	1	49	0.0	-63.66	357.85	6.37	-57.29
C[N@@H+]1CCCC(N2CCN(C(=O)CN3C=C(C(=O)[O-])C=N3)CC2)C1	REAL300004519283	0	49	0.0	-87.00	370.75	5.95	-81.05
C[N@H+]1CCCC(N2CCN(C(=O)CN3C=C(C(=O)[O-])C=N3)CC2)C1	REAL300004519283	1	49	0.0	-87.84	363.09	5.49	-82.35
C[N@@H+]1CCCC(N2CCN(C(=O)C3=CC=C(C=CC(=O)[O-])O3)CC2)C1	REAL300004519284	0	50	0.0	-70.12	370.18	6.68	-63.44
C[N@H+]1CCCC(N2CCN(C(=O)C3=CC=C(C=CC(=O)[O-])O3)CC2)C1	REAL300004519284	1	50	0.0	-65.20	373.28	6.99	-58.21
C[N@@H+]1CCCC(N2CCN(C(=O)C3(C(=O)[O-])CC4(CCC4)C3)CC2)C1	REAL300004519285	0	56	0.0	-63.97	389.25	8.10	-55.87
C[N@H+]1CCCC(N2CCN(C(=O)C3(C(=O)[O-])CC4(CCC4)C3)CC2)C1	REAL300004519285	1	56	0.0	-64.71	381.64	7.65	-57.06
C[N@@H+]1CCCC(N2CCN(C(=O)C3=CC=C(OCC(=O)[O-])C=C3)CC2)C1	REAL300004519286	0	53	0.0	-73.87	394.50	7.77	-66.10
C[N@H+]1CCCC(N2CCN(C(=O)C3=CC=C(OCC(=O)[O-])C=C3)CC2)C1	REAL300004519286	1	53	0.0	-74.29	392.73	7.57	-66.72
C[N@@H+]1CCCC(N2CCN(C(=O)C3CC(C(=O)[O-])=NN3C3=CC=CC=C3)CC2)C1	REAL300004519287	0	58	0.0	-84.10	420.14	7.64	-76.46
C[N@H+]1CCCC(N2CCN(C(=O)C3CC(C(=O)[O-])=NN3C3=CC=CC=C3)CC2)C1	REAL300004519287	1	58	0.0	-83.99	423.61	7.88	-76.11
C[N@@H+]1CCCC(N2CCN(C(=O)CCSCC(=O)[O-])CC2)C1	REAL300004519288	0	49	0.0	-75.22	363.68	6.41	-68.81
C[N@H+]1CCCC(N2CCN(C(=O)CCSCC(=O)[O-])CC2)C1	REAL300004519288	1	49	0.0	-74.63	366.19	6.59	-68.04
C[N@@H+]1CCCC(N2CCN(C(=O)C3=CC=C(C(=O)[O-])C=N3)CC2)C1	REAL300004519289	0	48	0.0	-68.30	356.61	6.35	-61.95
C[N@H+]1CCCC(N2CCN(C(=O)C3=CC=C(C(=O)[O-])C=N3)CC2)C1	REAL300004519289	1	48	0.0	-68.56	351.20	6.09	-62.47
CN1N=C(C(=O)[O-])C=C1C(=O)N1CCN(C2CCC[N@H+](C)C2)CC1	REAL300004519290	0	49	0.0	-71.77	355.00	4.74	-67.03
CN1N=C(C(=O)[O-])C=C1C(=O)N1CCN(C2CCC[N@@H+](C)C2)CC1	REAL300004519290	1	49	0.0	-72.93	352.48	4.54	-68.39
C[C@@H]1C[C@H](C(=O)N2CCN(C3CCC[N@H+](C)C3)CC2)O[C@H]1C(=O)[O-]	REAL300004519291	0	53	0.0	-83.92	380.13	6.97	-76.95
C[C@@H]1C[C@H](C(=O)N2CCN(C3CCC[N@@H+](C)C3)CC2)O[C@H]1C(=O)[O-]	REAL300004519291	1	53	0.0	-82.86	382.68	7.18	-75.68
C[N@@H+]1CCCC(N2CCN(C(=O)C(C)(C)CCC(=O)[O-])CC2)C1	REAL300004519292	0	54	0.0	-83.24	363.59	6.20	-77.04
C[N@H+]1CCCC(N2CCN(C(=O)C(C)(C)CCC(=O)[O-])CC2)C1	REAL300004519292	1	54	0.0	-85.12	365.37	6.36	-78.76
C[N@@H+]1CCCC(N2CCN(C(=O)C3=CC=C(CC(=O)[O-])C=C3)CC2)C1	REAL300004519293	0	52	0.0	-74.82	385.67	8.26	-66.56
C[N@H+]1CCCC(N2CCN(C(=O)C3=CC=C(CC(=O)[O-])C=C3)CC2)C1	REAL300004519293	1	52	0.0	-68.26	378.25	7.80	-60.46
C[N@@H+]1CCCC(N2CCN(C(=O)C3=CC=C(C=CC(=O)[O-])C=C3)CC2)C1	REAL300004519294	0	53	0.0	-75.40	395.58	8.77	-66.63
C[N@H+]1CCCC(N2CCN(C(=O)C3=CC=C(C=CC(=O)[O-])C=C3)CC2)C1	REAL300004519294	1	53	0.0	-78.19	393.82	8.58	-69.61
C[N@@H+]1CCCC(N2CCN(C(=O)C=CC3=CC(C(=O)[O-])=CO3)CC2)C1	REAL300004519295	0	50	0.0	-77.12	381.91	7.26	-69.86
C[N@H+]1CCCC(N2CCN(C(=O)C=CC3=CC(C(=O)[O-])=CO3)CC2)C1	REAL300004519295	1	50	0.0	-76.97	374.53	6.79	-70.18
C[N@@H+]1CCCC(N2CCN(C(=O)C3=CC=CC=C3CCC(=O)[O-])CC2)C1	REAL300004519296	0	55	0.0	-80.37	402.86	8.93	-71.44
C[N@H+]1CCCC(N2CCN(C(=O)C3=CC=CC=C3CCC(=O)[O-])CC2)C1	REAL300004519296	1	55	0.0	-81.38	395.17	8.49	-72.89
C[N@@H+]1CCCC(N2CCN(C(=O)COCC3=C(C(=O)[O-])N=CO3)CC2)C1	REAL300004519297	0	52	0.0	-87.59	396.75	3.61	-83.98
C[N@H+]1CCCC(N2CCN(C(=O)COCC3=C(C(=O)[O-])N=CO3)CC2)C1	REAL300004519297	1	52	0.0	-88.69	394.23	3.39	-85.30
C[N@@H+]1CCCC(N2CCN(C(=O)C=CC3=CC=C(C(=O)[O-])O3)CC2)C1	REAL300004519298	0	50	0.0	-69.67	383.46	7.61	-62.06
C[N@H+]1CCCC(N2CCN(C(=O)C=CC3=CC=C(C(=O)[O-])O3)CC2)C1	REAL300004519298	1	50	0.0	-70.77	380.93	7.39	-63.38
C[N@@H+]1CCCC(N2CCN(C(=O)[C@H]3CC[C@@H](C(=O)[O-])C3)CC2)C1	REAL300004519299	0	52	0.0	-85.45	357.63	6.53	-78.92
C[N@H+]1CCCC(N2CCN(C(=O)[C@H]3CC[C@@H](C(=O)[O-])C3)CC2)C1	REAL300004519299	1	52	0.0	-85.30	364.21	6.94	-78.36
CC1=CC=C(C(=O)N2CCN(C3CCC[N@@H+](C)C3)CC2)C=C1C(=O)[O-]	REAL300004519300	0	52	0.0	-85.33	377.49	7.94	-77.39
CC1=CC=C(C(=O)N2CCN(C3CCC[N@H+](C)C3)CC2)C=C1C(=O)[O-]	REAL300004519300	1	52	0.0	-83.24	371.01	7.54	-75.70
C[N@@H+]1CCCC(N2CCN(C(=O)C3=CN=CC(C(=O)[O-])=C3)CC2)C1	REAL300004519301	0	48	0.0	-62.99	358.63	5.68	-57.31
C[N@H+]1CCCC(N2CCN(C(=O)C3=CN=CC(C(=O)[O-])=C3)CC2)C1	REAL300004519301	1	48	0.0	-76.72	349.67	5.11	-71.61
CC1=NC=C(C(=O)[O-])C=C1C(=O)N1CCN(C2CCC[N@@H+](C)C2)CC1	REAL300004519302	0	51	0.0	-66.97	366.89	5.65	-61.32
CC1=NC=C(C(=O)[O-])C=C1C(=O)N1CCN(C2CCC[N@H+](C)C2)CC1	REAL300004519302	1	51	0.0	-66.09	369.41	5.85	-60.24
C[N@@H+]1CCCC(N2CCN(C(=O)CN3C=CC(C(=O)[O-])=N3)CC2)C1	REAL300004519303	0	49	0.0	-101.06	370.04	5.95	-95.11
C[N@H+]1CCCC(N2CCN(C(=O)CN3C=CC(C(=O)[O-])=N3)CC2)C1	REAL300004519303	1	49	0.0	-101.90	362.42	5.51	-96.39
C[N@@H+]1CCCC(N2CCN(C(=O)CCCN3C=CC(C(=O)[O-])=N3)CC2)C1	REAL300004519304	0	55	0.0	-100.33	413.65	7.38	-92.95
C[N@H+]1CCCC(N2CCN(C(=O)CCCN3C=CC(C(=O)[O-])=N3)CC2)C1	REAL300004519304	1	55	0.0	-100.40	411.12	7.16	-93.24
C[N@@H+]1CCCC(N2CCN(C(=O)[C@H]3CC[C@H]3C(=O)[O-])CC2)C1	REAL300004519305	0	49	0.0	-91.61	339.94	7.18	-84.43
C[N@H+]1CCCC(N2CCN(C(=O)[C@H]3CC[C@H]3C(=O)[O-])CC2)C1	REAL300004519305	1	49	0.0	-86.93	346.75	6.69	-80.24
C[N@@H+]1CCCC(N2CCN(C(=O)[C@H]3CC[C@@H](CCC(=O)[O-])O3)CC2)C1	REAL300004519306	0	56	0.0	-89.49	393.69	6.92	-82.57
C[N@H+]1CCCC(N2CCN(C(=O)[C@H]3CC[C@@H](CCC(=O)[O-])O3)CC2)C1	REAL300004519306	1	56	0.0	-88.60	402.21	7.40	-81.20
C[N@@H+]1CCCC(N2CCN(C(=O)CC[C@@H]3C[C@H](C(=O)[O-])CO3)CC2)C1	REAL300004519307	0	56	0.0	-79.32	396.00	6.02	-73.30
C[N@H+]1CCCC(N2CCN(C(=O)CC[C@@H]3C[C@H](C(=O)[O-])CO3)CC2)C1	REAL300004519307	1	56	0.0	-80.15	399.15	6.20	-73.95
C[N@@H+]1CCCC(N2CCN(C(=O)[C@H]3CC[C@H]3C(=O)[O-])CC2)C1	REAL300004519308	0	49	0.0	-91.61	339.94	7.18	-84.43
C[N@H+]1CCCC(N2CCN(C(=O)[C@H]3CC[C@H]3C(=O)[O-])CC2)C1	REAL300004519308	1	49	0.0	-86.93	346.75	6.69	-80.24
CC1=C(C(=O)N2CCN(C3CCC[N@@H+](C)C3)CC2)OC(C(=O)[O-])=C1	REAL300004519309	0	49	0.0	-64.34	354.78	6.16	-58.18
CC1=C(C(=O)N2CCN(C3CCC[N@H+](C)C3)CC2)OC(C(=O)[O-])=C1	REAL300004519309	1	49	0.0	-62.71	357.28	6.35	-56.36
C[N@@H+]1CCCC(N2CCN(C(=O)[C@@H]3C4C=CC(CC4)[C@@H]3C(=O)[O-])CC2)C1	REAL300004519310	0	57	0.0	-77.10	392.05	8.83	-68.27
C[N@H+]1CCCC(N2CCN(C(=O)[C@@H]3C4C=CC(CC4)[C@@H]3C(=O)[O-])CC2)C1	REAL300004519310	1	57	0.0	-80.03	386.42	8.50	-71.53
CC(C)C(C(=O)[O-])C(=O)N1CCN(C2CCC[N@H+](C)C2)CC1	REAL300004519311	0	51	0.0	-66.70	352.97	6.20	-60.50
CC(C)C(C(=O)[O-])C(=O)N1CCN(C2CCC[N@@H+](C)C2)CC1	REAL300004519311	1	51	0.0	-60.66	342.23	5.90	-54.76
C[N@@H+]1CCCC(N2CCN(C(=O)[C@H]3CCCC[C@H]3C(=O)[O-])CC2)C1	REAL300004519312	0	55	0.0	-74.54	377.51	8.24	-66.30
C[N@H+]1CCCC(N2CCN(C(=O)[C@H]3CCCC[C@H]3C(=O)[O-])CC2)C1	REAL300004519312	1	55	0.0	-74.88	376.03	8.25	-66.63
C[N@@H+]1CCCC(N2CCN(C(=O)C3(C(=O)[O-])CC3C3=CC=CC=C3)CC2)C1	REAL300004519314	0	56	0.0	-70.00	408.13	9.45	-60.55
C[N@H+]1CCCC(N2CCN(C(=O)C3(C(=O)[O-])CC3C3=CC=CC=C3)CC2)C1	REAL300004519314	1	56	0.0	-70.62	399.94	8.91	-61.71
C[N@@H+]1CCCC(N2CCN(C(=O)C3=C(CC(=O)[O-])C4=CC=CC=C4N3)CC2)C1	REAL300004519315	0	56	0.0	-84.48	410.26	7.50	-76.98
C[N@H+]1CCCC(N2CCN(C(=O)C3=C(CC(=O)[O-])C4=CC=CC=C4N3)CC2)C1	REAL300004519315	1	56	0.0	-81.82	407.59	8.23	-73.59
C[N@@H+]1CCCC(N2CCN(C(=O)CN3C=C(C(=O)[O-])C4=CC=CC=C43)CC2)C1	REAL300004519316	0	56	0.0	-99.34	411.83	9.27	-90.07
C[N@H+]1CCCC(N2CCN(C(=O)CN3C=C(C(=O)[O-])C4=CC=CC=C43)CC2)C1	REAL300004519316	1	56	0.0	-99.40	414.36	9.47	-89.93
C[N@@H+]1CCCC(N2CCN(C(=O)C3CC4(CC4C(=O)[O-])C3)CC2)C1	REAL300004519317	0	53	0.0	-65.26	385.38	8.13	-57.13
C[N@H+]1CCCC(N2CCN(C(=O)C3CC4(CC4C(=O)[O-])C3)CC2)C1	REAL300004519317	1	53	0.0	-65.93	377.64	7.68	-58.25
C[N@@H+]1CCCC(N2CCN(C(=O)[C@H]3C[C@@H](C(=O)[O-])C3)CC2)C1	REAL300004519318	0	49	0.0	-83.90	344.96	6.12	-77.78
C[N@H+]1CCCC(N2CCN(C(=O)[C@H]3C[C@@H](C(=O)[O-])C3)CC2)C1	REAL300004519318	1	49	0.0	-80.30	347.48	6.35	-73.95
CC(C)[C@@]1(C(=O)[O-])C[C@@H]1C(=O)N1CCN(C2CCC[N@H+](C)C2)CC1	REAL300004519319	0	55	0.0	-88.90	392.12	8.66	-80.24
CC(C)[C@@]1(C(=O)[O-])C[C@@H]1C(=O)N1CCN(C2CCC[N@@H+](C)C2)CC1	REAL300004519319	1	55	0.0	-91.90	392.88	8.98	-82.92
CC1=CC=C(C(=O)[O-])C=C1C(=O)N1CCN(C2CCC[N@@H+](C)C2)CC1	REAL300004519320	0	52	0.0	-73.03	379.63	7.93	-65.10
CC1=CC=C(C(=O)[O-])C=C1C(=O)N1CCN(C2CCC[N@H+](C)C2)CC1	REAL300004519320	1	52	0.0	-69.97	374.16	7.67	-62.30
C[N@@H+]1CCCC(N2CCN(C(=O)C3CC(C)(C(=O)[O-])C3)CC2)C1	REAL300004519321	0	52	0.0	-68.39	372.06	7.19	-61.20
C[N@H+]1CCCC(N2CCN(C(=O)C3CC(C)(C(=O)[O-])C3)CC2)C1	REAL300004519321	1	52	0.0	-69.08	364.51	6.74	-62.34
C[N@@H+]1CCCC(N2CCN(C(=O)C3=C(C(=O)[O-])SC=C3)CC2)C1	REAL300004519322	0	46	0.0	-83.70	351.92	7.37	-76.33
C[N@H+]1CCCC(N2CCN(C(=O)C3=C(C(=O)[O-])SC=C3)CC2)C1	REAL300004519322	1	46	0.0	-82.69	345.89	6.98	-75.71
C[N@@H+]1CCCC(N2CCN(C(=O)C3=CC(C(=O)[O-])=NN3)CC2)C1	REAL300004519323	0	46	0.0	-81.42	334.39	3.62	-77.80
C[N@H+]1CCCC(N2CCN(C(=O)C3=CC(C(=O)[O-])=NN3)CC2)C1	REAL300004519323	1	46	0.0	-80.76	334.16	3.58	-77.18
CC1=C(C(=O)[O-])C=NC=C1C(=O)N1CCN(C2CCC[N@@H+](C)C2)CC1	REAL300004519324	0	51	0.0	-73.39	361.98	5.52	-67.87
CC1=C(C(=O)[O-])C=NC=C1C(=O)N1CCN(C2CCC[N@H+](C)C2)CC1	REAL300004519324	1	51	0.0	-73.30	369.79	5.93	-67.37
CCCC(C(=O)[O-])C(=O)N1CCN(C2CCC[N@H+](C)C2)CC1	REAL300004519325	0	51	0.0	-66.70	356.91	6.42	-60.28
CCCC(C(=O)[O-])C(=O)N1CCN(C2CCC[N@@H+](C)C2)CC1	REAL300004519325	1	51	0.0	-64.51	355.58	6.22	-58.29
CC1=CC(C(=O)[O-])=CC=C1C(=O)N1CCN(C2CCC[N@@H+](C)C2)CC1	REAL300004519326	0	52	0.0	-72.96	382.85	8.19	-64.77
CC1=CC(C(=O)[O-])=CC=C1C(=O)N1CCN(C2CCC[N@H+](C)C2)CC1	REAL300004519326	1	52	0.0	-73.43	374.18	7.68	-65.75
C[N@@H+]1CCCC(N2CCN(C(=O)C3=CC=C(C(=O)[O-])C=C3Cl)CC2)C1	REAL300004519327	0	49	0.0	-70.96	378.97	7.97	-62.99
C[N@H+]1CCCC(N2CCN(C(=O)C3=CC=C(C(=O)[O-])C=C3Cl)CC2)C1	REAL300004519327	1	49	0.0	-73.52	371.04	7.53	-65.99
C[N@@H+]1CCCC(N2CCN(C(=O)C3CC4(CC(C(=O)[O-])C4)C3)CC2)C1	REAL300004519328	0	56	0.0	-78.05	394.05	8.02	-70.03
C[N@H+]1CCCC(N2CCN(C(=O)C3CC4(CC(C(=O)[O-])C4)C3)CC2)C1	REAL300004519328	1	56	0.0	-79.50	396.62	8.17	-71.33
COC1=CC(C(=O)[O-])=NC(C(=O)N2CCN(C3CCC[N@H+](C)C3)CC2)=C1	REAL300004519329	0	52	0.0	-66.43	381.23	5.42	-61.01
COC1=CC(C(=O)[O-])=NC(C(=O)N2CCN(C3CCC[N@@H+](C)C3)CC2)=C1	REAL300004519329	1	52	0.0	-59.63	389.23	5.83	-53.80
CN1C(C(=O)[O-])=CC=C1C(=O)N1CCN(C2CCC[N@H+](C)C2)CC1	REAL300004519330	0	50	0.0	-76.04	355.35	6.27	-69.77
CN1C(C(=O)[O-])=CC=C1C(=O)N1CCN(C2CCC[N@@H+](C)C2)CC1	REAL300004519330	1	50	0.0	-77.20	352.84	6.07	-71.13
C[N@@H+]1CCCC(N2CCN(C(=O)C3(C(=O)[O-])CC=CC3)CC2)C1	REAL300004519331	0	50	0.0	-68.72	342.03	6.13	-62.59
C[N@H+]1CCCC(N2CCN(C(=O)C3(C(=O)[O-])CC=CC3)CC2)C1	REAL300004519331	1	50	0.0	-69.33	344.40	6.33	-63.00
C[N@@H+]1CCCC(N2CCN(C(=O)C3=CC=C(CCC(=O)[O-])C=C3)CC2)C1	REAL300004519332	0	55	0.0	-74.40	407.06	9.07	-65.33
C[N@H+]1CCCC(N2CCN(C(=O)C3=CC=C(CCC(=O)[O-])C=C3)CC2)C1	REAL300004519332	1	55	0.0	-74.88	405.26	8.87	-66.01
CC1=NNC(C(=O)N2CCN(C3CCC[N@@H+](C)C3)CC2)=C1C(=O)[O-]	REAL300004519333	0	49	0.0	-83.41	349.61	4.91	-78.50
CC1=NNC(C(=O)N2CCN(C3CCC[N@H+](C)C3)CC2)=C1C(=O)[O-]	REAL300004519333	1	49	0.0	-81.65	352.15	5.13	-76.52
CC1=C(C(=O)[O-])C(C(=O)N2CCN(C3CCC[N@@H+](C)C3)CC2)=NN1	REAL300004519333	1	49	0.0	-83.42	359.29	6.01	-77.41
CC1=C(C(=O)[O-])C(C(=O)N2CCN(C3CCC[N@H+](C)C3)CC2)=NN1	REAL300004519333	1	49	0.0	-85.43	356.50	5.80	-79.63
C[N@@H+]1CCCC(N2CCN(C(=O)CC3(CC(=O)[O-])CC3)CC2)C1	REAL300004519334	0	52	0.0	-67.85	376.02	7.56	-60.29
C[N@H+]1CCCC(N2CCN(C(=O)CC3(CC(=O)[O-])CC3)CC2)C1	REAL300004519334	1	52	0.0	-75.82	367.83	7.14	-68.68
C[N@@H+]1CCCC(N2CCN(C(=O)C3CC4(C3)C(C(=O)[O-])C4(F)F)CC2)C1	REAL300004519335	0	53	0.0	-86.36	397.19	8.28	-78.08
C[N@H+]1CCCC(N2CCN(C(=O)C3CC4(C3)C(C(=O)[O-])C4(F)F)CC2)C1	REAL300004519335	1	53	0.0	-64.82	394.43	8.06	-56.76
C[N@@H+]1CCCC(N2CCN(C(=O)C3=CSC(C(=O)[O-])=N3)CC2)C1	REAL300004519336	0	45	0.0	-64.98	350.69	5.48	-59.50
C[N@H+]1CCCC(N2CCN(C(=O)C3=CSC(C(=O)[O-])=N3)CC2)C1	REAL300004519336	1	45	0.0	-65.20	343.02	5.01	-60.19
C[N@@H+]1CCCC(N2CCN(C(=O)[C@@]3(C)C[C@H]3C(=O)[O-])CC2)C1	REAL300004519337	0	49	0.0	-90.77	356.31	6.66	-84.11
C[N@H+]1CCCC(N2CCN(C(=O)[C@@]3(C)C[C@H]3C(=O)[O-])CC2)C1	REAL300004519337	1	49	0.0	-87.57	347.33	7.28	-80.29
CC1=C(C(=O)N2CCN(C3CCC[N@@H+](C)C3)CC2)C=C(C(=O)[O-])S1	REAL300004519338	0	49	0.0	-72.14	376.38	7.36	-64.78
CC1=C(C(=O)N2CCN(C3CCC[N@H+](C)C3)CC2)C=C(C(=O)[O-])S1	REAL300004519338	1	49	0.0	-68.17	367.63	6.93	-61.24
C[N@@H+]1CCCC(N2CCN(C(=O)C3=CC4=C(SC(C(=O)[O-])=C4)S3)CC2)C1	REAL300004519339	0	49	0.0	-76.31	391.86	8.06	-68.25
C[N@H+]1CCCC(N2CCN(C(=O)C3=CC4=C(SC(C(=O)[O-])=C4)S3)CC2)C1	REAL300004519339	1	49	0.0	-76.65	384.21	7.61	-69.04
COC1=CC(C(=O)[O-])=C(Cl)C(C(=O)N2CCN(C3CCC[N@H+](C)C3)CC2)=C1	REAL300004519340	0	53	0.0	-75.72	397.90	6.76	-68.96
COC1=CC(C(=O)[O-])=C(Cl)C(C(=O)N2CCN(C3CCC[N@@H+](C)C3)CC2)=C1	REAL300004519340	1	53	0.0	-76.84	403.33	7.01	-69.83
CC1=C(C(=O)[O-])C=CC(F)=C1C(=O)N1CCN(C2CCC[N@@H+](C)C2)CC1	REAL300004519341	0	52	0.0	-69.34	382.01	7.56	-61.78
CC1=C(C(=O)[O-])C=CC(F)=C1C(=O)N1CCN(C2CCC[N@H+](C)C2)CC1	REAL300004519341	1	52	0.0	-69.58	382.03	7.53	-62.05
C[N@@H+]1CCCC(N2CCN(C(=O)C3=CC4=C(C(=O)[O-])C=CC=C4S3)CC2)C1	REAL300004519342	0	52	0.0	-85.68	397.15	8.75	-76.93
C[N@H+]1CCCC(N2CCN(C(=O)C3=CC4=C(C(=O)[O-])C=CC=C4S3)CC2)C1	REAL300004519342	1	52	0.0	-84.39	389.77	8.29	-76.10
C[N@@H+]1CCCC(N2CCN(C(=O)CCC3=CC=CN=C3C(=O)[O-])CC2)C1	REAL300004519343	0	54	0.0	-83.52	397.60	7.30	-76.22
C[N@H+]1CCCC(N2CCN(C(=O)CCC3=CC=CN=C3C(=O)[O-])CC2)C1	REAL300004519343	1	54	0.0	-84.34	389.97	6.86	-77.48
C[N@@H+]1CCCC(N2CCN(C(=O)C34CC(C(=O)[O-])(C3)CO4)CC2)C1	REAL300004519344	0	51	0.0	-70.52	371.71	5.68	-64.84
C[N@H+]1CCCC(N2CCN(C(=O)C34CC(C(=O)[O-])(C3)CO4)CC2)C1	REAL300004519344	1	51	0.0	-71.56	369.26	5.46	-66.10
C[N@@H+]1CCCC(N2CCN(C(=O)/C=C/C3=CC=C(C(=O)[O-])C=C3)CC2)C1	REAL300004519345	0	53	0.0	-80.44	387.31	8.37	-72.07
C[N@H+]1CCCC(N2CCN(C(=O)/C=C/C3=CC=C(C(=O)[O-])C=C3)CC2)C1	REAL300004519345	1	53	0.0	-79.59	390.00	8.55	-71.04
CC1CC1(C(=O)[O-])C(=O)N1CCN(C2CCC[N@H+](C)C2)CC1	REAL300004519346	0	49	0.0	-71.83	355.35	6.48	-65.35
CC1CC1(C(=O)[O-])C(=O)N1CCN(C2CCC[N@@H+](C)C2)CC1	REAL300004519346	1	49	0.0	-73.71	343.28	5.86	-67.85
C[N@@H+]1CCCC(N2CCN(C(=O)C3(C(=O)[O-])CC4(CCC4)C3)CC2)C1	REAL300004519347	0	56	0.0	-63.97	389.25	8.10	-55.87
C[N@H+]1CCCC(N2CCN(C(=O)C3(C(=O)[O-])CC4(CCC4)C3)CC2)C1	REAL300004519347	1	56	0.0	-64.71	381.64	7.65	-57.06
CN1N=CC(C(=O)[O-])=C1C(=O)N1CCN(C2CCC[N@H+](C)C2)CC1	REAL300004519348	0	49	0.0	-72.97	363.02	4.68	-68.29
CN1N=CC(C(=O)[O-])=C1C(=O)N1CCN(C2CCC[N@@H+](C)C2)CC1	REAL300004519348	1	49	0.0	-73.58	370.61	5.13	-68.45
C[N@@H+]1CCCC(N2CCN(C(=O)C3=CC4=C(N3)C(C(=O)[O-])=CS4)CC2)C1	REAL300004519349	0	50	0.0	-65.18	386.16	7.03	-58.15
C[N@H+]1CCCC(N2CCN(C(=O)C3=CC4=C(N3)C(C(=O)[O-])=CS4)CC2)C1	REAL300004519349	1	50	0.0	-70.94	378.27	6.58	-64.36
C[N@@H+]1CCCC(N2CCN(C(=O)C3=CC4=C(C=C(C(=O)[O-])S4)N3)CC2)C1	REAL300004519350	0	50	0.0	-74.35	386.17	7.15	-67.20
C[N@H+]1CCCC(N2CCN(C(=O)C3=CC4=C(C=C(C(=O)[O-])S4)N3)CC2)C1	REAL300004519350	1	50	0.0	-76.76	378.50	6.71	-70.05
C[N@@H+]1CCCC(N2CCN(C(=O)C3=CC4=C(N3)C(C(=O)[O-])=CO4)CC2)C1	REAL300004519351	0	50	0.0	-71.06	377.53	6.16	-64.90
C[N@H+]1CCCC(N2CCN(C(=O)C3=CC4=C(N3)C(C(=O)[O-])=CO4)CC2)C1	REAL300004519351	1	50	0.0	-71.52	369.61	5.72	-65.80
CC1=C(C(=O)[O-])C=CC=C1C(=O)N1CCN(C2CCC[N@@H+](C)C2)CC1	REAL300004519352	0	52	0.0	-77.51	377.93	7.97	-69.54
CC1=C(C(=O)[O-])C=CC=C1C(=O)N1CCN(C2CCC[N@H+](C)C2)CC1	REAL300004519352	1	52	0.0	-78.40	369.40	7.58	-70.82
C[N@@H+]1CCCC(N2CCN(C(=O)C=CC3=CC=C(C(=O)[O-])N=C3)CC2)C1	REAL300004519353	0	52	0.0	-79.75	393.15	7.23	-72.52
C[N@H+]1CCCC(N2CCN(C(=O)C=CC3=CC=C(C(=O)[O-])N=C3)CC2)C1	REAL300004519353	1	52	0.0	-80.84	390.66	7.02	-73.82
C=C1CCC1(C(=O)[O-])C(=O)N1CCN(C2CCC[N@@H+](C)C2)CC1	REAL300004519354	0	50	0.0	-69.43	350.91	6.28	-63.15
C=C1CCC1(C(=O)[O-])C(=O)N1CCN(C2CCC[N@H+](C)C2)CC1	REAL300004519354	1	50	0.0	-73.22	346.43	6.07	-67.15
C[N@@H+]1CCCC(N2CCN(C(=O)C3=CC(C(=O)[O-])=CS3)CC2)C1	REAL300004519355	0	46	0.0	-82.20	354.39	6.43	-75.77
C[N@H+]1CCCC(N2CCN(C(=O)C3=CC(C(=O)[O-])=CS3)CC2)C1	REAL300004519355	1	46	0.0	-80.75	347.47	6.04	-74.71
C[N@@H+]1CCCC(N2CCN(C(=O)[C@@H]3[C@H]4CC[C@H](O4)[C@@H]3C(=O)[O-])CC2)C1	REAL300004519356	0	54	0.0	-85.30	383.13	6.17	-79.13
C[N@H+]1CCCC(N2CCN(C(=O)[C@@H]3[C@H]4CC[C@H](O4)[C@@H]3C(=O)[O-])CC2)C1	REAL300004519356	1	54	0.0	-84.72	375.39	5.72	-79.00
C[N@@H+]1CCCC(N2CCN(C(=O)C3=CC=CC4=C(C(=O)[O-])C=CC=C34)CC2)C1	REAL300004519357	0	55	0.0	-76.89	402.81	9.56	-67.33
C[N@H+]1CCCC(N2CCN(C(=O)C3=CC=CC4=C(C(=O)[O-])C=CC=C34)CC2)C1	REAL300004519357	1	55	0.0	-78.53	393.52	8.91	-69.62
CC(C)[C@]1(C(=O)N2CCN(C3CCC[N@H+](C)C3)CC2)C[C@H]1C(=O)[O-]	REAL300004519358	0	55	0.0	-73.10	385.16	7.24	-65.86
CC(C)[C@]1(C(=O)N2CCN(C3CCC[N@@H+](C)C3)CC2)C[C@H]1C(=O)[O-]	REAL300004519358	1	55	0.0	-73.24	385.53	7.29	-65.95
CC1=CC(C(=O)[O-])=CC=C1CC(=O)N1CCN(C2CCC[N@@H+](C)C2)CC1	REAL300004519359	0	55	0.0	-90.37	405.37	8.99	-81.38
CC1=CC(C(=O)[O-])=CC=C1CC(=O)N1CCN(C2CCC[N@H+](C)C2)CC1	REAL300004519359	1	55	0.0	-90.52	402.79	8.76	-81.76
C[N@@H+]1CCCC(N2CCN(C(=O)CC3=CC(C(=O)[O-])=CS3)CC2)C1	REAL300004519360	0	49	0.0	-85.45	380.18	7.65	-77.80
C[N@H+]1CCCC(N2CCN(C(=O)CC3=CC(C(=O)[O-])=CS3)CC2)C1	REAL300004519360	1	49	0.0	-86.25	372.56	7.21	-79.04
C[N@@H+]1CCCC(N2CCN(C(=O)CC3=CC=C(C(=O)[O-])C(F)=C3)CC2)C1	REAL300004519361	0	52	0.0	-92.86	383.06	7.92	-84.94
C[N@H+]1CCCC(N2CCN(C(=O)CC3=CC=C(C(=O)[O-])C(F)=C3)CC2)C1	REAL300004519361	1	52	0.0	-92.78	385.56	8.10	-84.68
C[N@@H+]1CCCC(N2CCN(C(=O)[C@H]3[C@@H](C(=O)[O-])C3(C)C)CC2)C1	REAL300004519362	0	52	0.0	-81.57	369.83	7.32	-74.25
C[N@H+]1CCCC(N2CCN(C(=O)[C@H]3[C@@H](C(=O)[O-])C3(C)C)CC2)C1	REAL300004519362	1	52	0.0	-81.30	367.31	7.12	-74.18
C[N@@H+]1CCCC(N2CCN(C(=O)C3=C4CCCCC4=C(C(=O)[O-])S3)CC2)C1	REAL300004519363	0	56	0.0	-72.13	403.81	8.38	-63.75
C[N@H+]1CCCC(N2CCN(C(=O)C3=C4CCCCC4=C(C(=O)[O-])S3)CC2)C1	REAL300004519363	1	56	0.0	-71.07	406.49	8.60	-62.47
C[N@@H+]1CCCC(N2CCN(C(=O)C34CCC(C(=O)[O-])(CC3)CC4)CC2)C1	REAL300004519364	0	59	0.0	-77.16	388.22	7.46	-69.70
C[N@H+]1CCCC(N2CCN(C(=O)C34CCC(C(=O)[O-])(CC3)CC4)CC2)C1	REAL300004519364	1	59	0.0	-76.51	390.77	7.66	-68.85
CC1=NC(CN2CCN(C(=O)C[N@@H+]3CCCC(C(=O)[O-])C3)CC2)=NO1	REAL300004519442	0	50	0.0	-50.45	380.72	4.39	-46.06
CC1=NC(CN2CCN(C(=O)C[N@H+]3CCCC(C(=O)[O-])C3)CC2)=NO1	REAL300004519442	1	50	0.0	-47.56	373.25	3.94	-43.62
O=C([O-])C1=CC=C(C(=O)N2CCC3(CC2)CC[NH+](CC2=CC=CC=C2)CC3)C=C1	REAL300004519543	0	57	0.0	-81.29	415.96	12.77	-68.52
O=C([O-])C1=CC=CC(C(=O)N2CCC3(CC2)CC[NH+](CC2=CC=CC=C2)CC3)=C1	REAL300004519544	0	57	0.0	-68.99	417.53	12.83	-56.16
O=C([O-])C1=CC=C(C(=O)N2CCC3(CC2)CC[NH+](CC2=CC=CC=C2)CC3)S1	REAL300004519545	0	54	0.0	-74.14	408.77	12.00	-62.14
O=C([O-])C1=CC=CC(C(=O)N2CCC3(CC2)CC[NH+](CC2=CC=CC=C2)CC3)=N1	REAL300004519546	0	56	0.0	-61.92	412.64	11.83	-50.09
O=C([O-])C1=CC(C(=O)N2CCC3(CC2)CC[NH+](CC2=CC=CC=C2)CC3)=CC=N1	REAL300004519547	0	56	0.0	-93.37	413.23	11.05	-82.32
O=C([O-])C1=CC=C(C(=O)N2CCC3(CC2)CC[NH+](CC2=CC=CC=C2)CC3)O1	REAL300004519548	0	54	0.0	-66.10	400.21	11.42	-54.68
O=C([O-])C1(C(=O)N2CCC3(CC2)CC[NH+](CC2=CC=CC=C2)CC3)CC1	REAL300004519549	0	54	0.0	-69.57	388.71	11.33	-58.24
O=C([O-])C1(C(=O)N2CCC3(CC2)CC[NH+](CC2=CC=CC=C2)CC3)CC1	REAL300004519550	0	54	0.0	-69.57	388.71	11.33	-58.24
O=C([O-])C1CCCC(C(=O)N2CCC3(CC2)CC[NH+](CC2=CC=CC=C2)CC3)C1	REAL300004519551	0	63	0.0	-91.74	440.50	13.14	-78.60
O=C([O-])C1=CC=C(C(=O)N2CCC3(CC2)CC[NH+](CC2=CC=CC=C2)CC3)C=N1	REAL300004519552	0	56	0.0	-84.12	412.63	11.05	-73.07
O=C([O-])C1=CC=C(C(=O)N2CCC3(CC2)CC[NH+](CC2=CC=CC=C2)CC3)N=C1	REAL300004519553	0	56	0.0	-70.13	411.89	11.84	-58.29
CC(C)(CC(=O)[O-])CC(=O)N1CCC2(CC1)CC[NH+](CC1=CC=CC=C1)CC2	REAL300004519554	0	62	0.0	-79.89	426.23	12.60	-67.29
O=C([O-])C1=CN=C(C(=O)N2CCC3(CC2)CC[NH+](CC2=CC=CC=C2)CC3)C=N1	REAL300004519555	0	55	0.0	-75.37	407.87	10.04	-65.33
O=C([O-])[C@H]1CC[C@H](C(=O)N2CCC3(CC2)CC[NH+](CC2=CC=CC=C2)CC3)CC1	REAL300004519556	0	63	0.0	-80.08	443.64	13.33	-66.75
O=C([O-])C1CCC(C(=O)N2CCC3(CC2)CC[NH+](CC2=CC=CC=C2)CC3)CC1	REAL300004519557	0	63	0.0	-80.22	442.69	13.25	-66.97
O=C([O-])C1=CN(CC(=O)N2CCC3(CC2)CC[NH+](CC2=CC=CC=C2)CC3)N=N1	REAL300004519558	0	56	0.0	-92.69	418.92	9.77	-82.92
O=C([O-])C1=CC=C(C(=O)N2CCC3(CC2)CC[NH+](CC2=CC=CC=C2)CC3)C=C1	REAL300004519559	0	57	0.0	-81.29	415.96	12.77	-68.52
O=C([O-])[C@@H]1CC[C@H](C(=O)N2CCC3(CC2)CC[NH+](CC2=CC=CC=C2)CC3)C1	REAL300004519560	0	60	0.0	-88.39	421.31	12.55	-75.84
O=C([O-])CC1=C(C(=O)N2CCC3(CC2)CC[NH+](CC2=CC=CC=C2)CC3)C=CO1	REAL300004519561	0	57	0.0	-82.26	420.15	11.93	-70.33
O=C([O-])C1=CC=NC(C(=O)N2CCC3(CC2)CC[NH+](CC2=CC=CC=C2)CC3)=C1	REAL300004519562	0	56	0.0	-83.61	412.08	11.86	-71.75
O=C([O-])C12CC(C(=O)N3CCC4(CC3)CC[NH+](CC3=CC=CC=C3)CC4)(C1)C2	REAL300004519563	0	58	0.0	-78.83	415.47	12.55	-66.28
O=C([O-])C1(C(=O)N2CCC3(CC2)CC[NH+](CC2=CC=CC=C2)CC3)CCC1	REAL300004519564	0	57	0.0	-73.83	401.64	11.70	-62.13
CC(C)(C(=O)[O-])C(=O)N1CCC2(CC1)CC[NH+](CC1=CC=CC=C1)CC2	REAL300004519565	0	56	0.0	-68.36	387.60	10.87	-57.49
CC(C)(CC(=O)[O-])CC(=O)N1CCC2(CC1)CC[NH+](CC1=CC=CC=C1)CC2	REAL300004519566	0	62	0.0	-79.89	426.23	12.60	-67.29
O=C([O-])CCCC(=O)N1CCC2(CC1)CC[NH+](CC1=CC=CC=C1)CC2	REAL300004519567	0	56	0.0	-83.88	403.87	11.77	-72.11
CC(CC(=O)[O-])CC(=O)N1CCC2(CC1)CC[NH+](CC1=CC=CC=C1)CC2	REAL300004519568	0	59	0.0	-82.31	416.48	12.23	-70.08
O=C([O-])C1=CC(C(=O)N2CCC3(CC2)CC[NH+](CC2=CC=CC=C2)CC3)=NO1	REAL300004519569	0	53	0.0	-70.64	394.68	10.94	-59.70
O=C([O-])C1(C(=O)N2CCC3(CC2)CC[NH+](CC2=CC=CC=C2)CC3)CCCC1	REAL300004519570	0	60	0.0	-68.19	410.35	12.21	-55.98
CC1=C(C(=O)N2CCC3(CC2)CC[NH+](CC2=CC=CC=C2)CC3)C=C(C(=O)[O-])O1	REAL300004519571	0	57	0.0	-72.98	422.49	12.08	-60.90
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CC[C@@H]1[C@@H](C(=O)N(CC(=O)[O-])CC2=CC(Cl)=CC=C2O)CC[N@@H+]1C	REAL300004521636	0	47	0.0	-49.29	361.46	8.82	-40.47
CC[C@@H]1[C@@H](C(=O)N(CC(=O)[O-])CC2=CC(Cl)=CC=C2O)CC[N@H+]1C	REAL300004521636	1	47	0.0	-53.42	373.55	8.22	-45.20
C[N@@H+]1CCCC1C1=CC(C(=O)N(CC(=O)[O-])CC2=CC(Cl)=CC=C2O)=NN1	REAL300004521638	1	48	0.0	-69.49	392.91	7.51	-61.98
C[N@H+]1CCCC1C1=CC(C(=O)N(CC(=O)[O-])CC2=CC(Cl)=CC=C2O)=NN1	REAL300004521638	1	48	0.0	-64.55	392.85	7.14	-57.41
CC1C[N@H+](C)CC(C(=O)N(CC(=O)[O-])CC2=CC(Cl)=CC=C2O)O1	REAL300004521643	1	45	0.0	-43.38	365.08	8.03	-35.35
CC1C[N@@H+](C)CC(C(=O)N(CC(=O)[O-])CC2=CC(Cl)=CC=C2O)O1	REAL300004521643	1	45	0.0	-31.85	352.48	6.89	-24.96
O=C([O-])CN(CC1=CC(Cl)=CC=C1O)C(=O)C[NH+]1CCCC1	REAL300004521648	0	41	0.0	-42.26	340.43	7.32	-34.94
CC1=[NH+]C=CN1CC(=O)N(CC(=O)[O-])CC1=CC(Cl)=CC=C1O	REAL300004521650	1	39	0.0	-43.26	345.07	7.85	-35.41
CC(C[NH+]1CCOCC1)C(=O)N(CC(=O)[O-])CC1=CC(Cl)=CC=C1O	REAL300004521652	0	48	0.0	-55.16	380.41	6.70	-48.46
CC1CC[NH+](CC(=O)N(CC(=O)[O-])CC2=CC(Cl)=CC=C2O)CC1	REAL300004521671	0	47	0.0	-41.01	378.34	8.73	-32.28
CC[N@@H+]1CCOC(C(=O)N(CC(=O)[O-])CC2=CC(Cl)=CC=C2O)C1	REAL300004521682	1	45	0.0	-58.40	365.08	8.06	-50.34
CC[N@H+]1CCOC(C(=O)N(CC(=O)[O-])CC2=CC(Cl)=CC=C2O)C1	REAL300004521682	1	45	0.0	-51.88	357.73	7.78	-44.10
O=C([O-])CN(CC1=CC(Cl)=CC=C1O)C(=O)C1CC[N@@H+](C2CCCCC2)C1	REAL300004521708	0	54	0.0	-45.54	409.96	9.81	-35.73
O=C([O-])CN(CC1=CC(Cl)=CC=C1O)C(=O)C1CC[N@H+](C2CCCCC2)C1	REAL300004521708	1	54	0.0	-51.04	415.92	9.91	-41.13
C[N@@H+]1CCCC1CCC(=O)N(CC(=O)[O-])CC1=CC(Cl)=CC=C1O	REAL300004521713	0	47	0.0	-46.65	376.24	9.04	-37.61
C[N@H+]1CCCC1CCC(=O)N(CC(=O)[O-])CC1=CC(Cl)=CC=C1O	REAL300004521713	1	47	0.0	-56.34	377.57	8.30	-48.04
O=C([O-])CN(CC1=CC(Cl)=CC=C1O)C(=O)C1CCC2CCCC[N@@H+]21	REAL300004521722	0	48	0.0	-40.50	373.51	8.66	-31.84
O=C([O-])CN(CC1=CC(Cl)=CC=C1O)C(=O)C1CCC2CCCC[N@H+]21	REAL300004521722	1	48	0.0	-39.79	375.56	8.70	-31.09
CC[NH+](CC)CC(=O)N(CC(=O)[O-])CC1=CC(Cl)=CC=C1O	REAL300004521741	0	43	0.0	-44.14	344.86	7.88	-36.26
CC(C)[NH+]1CCC(C(=O)N(CC(=O)[O-])CC2=CC(Cl)=CC=C2O)CC1	REAL300004521743	0	50	0.0	-55.17	386.12	9.88	-45.29
O=C([O-])CN(CC1=CC(Cl)=CC=C1O)C(=O)C12CC[NH+](CC1)C2	REAL300004521807	0	42	0.0	-54.91	328.75	7.44	-47.47
CCC(C(=O)N(CC(=O)[O-])CC1=CC(Cl)=CC=C1O)[NH+](C)C	REAL300004521810	0	43	0.0	-42.53	337.94	7.55	-34.98
O=C([O-])CN(CC1=CC(Cl)=CC=C1O)C(=O)C12CC[N@H+](C1)CCC2	REAL300004521817	0	45	0.0	-58.63	343.73	8.30	-50.33
O=C([O-])CN(CC1=CC(Cl)=CC=C1O)C(=O)C12CC[N@@H+](C1)CCC2	REAL300004521817	1	45	0.0	-60.55	345.99	7.06	-53.49
CC1CCC(C)[NH+]1CC(=O)N(CC(=O)[O-])CC1=CC(Cl)=CC=C1O	REAL300004521849	0	47	0.0	-39.44	372.62	8.14	-31.30
C[NH+](C)CC1=CC=CC(C(=O)N(CC(=O)[O-])CC2=CC(Cl)=CC=C2O)=C1	REAL300004521850	0	47	0.0	-69.87	388.27	9.32	-60.55
C#CC[NH+]1CCC(C(=O)N(CC(=O)[O-])CC2=CC(Cl)=CC=C2O)CC1	REAL300004521889	0	46	0.0	-58.28	380.12	10.08	-48.20
CC[NH+]1CCN(CCC(=O)N(CC(=O)[O-])CC2=CC(Cl)=CC=C2O)CC1	REAL300004521891	0	52	0.0	-60.54	413.13	6.79	-53.75
CCN1CC[NH+](CCC(=O)N(CC(=O)[O-])CC2=CC(Cl)=CC=C2O)CC1	REAL300004521891	1	52	0.0	-48.77	407.48	7.24	-41.53
CC(C)[N@H+](C)CC(=O)N(CC(=O)[O-])CC1=CC(Cl)=CC=C1O	REAL300004521892	0	43	0.0	-42.25	344.43	8.36	-33.89
CC(C)[N@@H+](C)CC(=O)N(CC(=O)[O-])CC1=CC(Cl)=CC=C1O	REAL300004521892	1	43	0.0	-41.57	350.09	7.43	-34.14
CC(C)C1=[NH+]C=CN1CCC(=O)N(CC(=O)[O-])CC1=CC(Cl)=CC=C1O	REAL300004521896	1	48	0.0	-47.26	401.08	9.43	-37.83
CC[N@H+](CC(=O)N(CC(=O)[O-])CC1=CC(Cl)=CC=C1O)C1CC1	REAL300004521902	0	44	0.0	-41.11	362.03	8.21	-32.90
CC[N@@H+](CC(=O)N(CC(=O)[O-])CC1=CC(Cl)=CC=C1O)C1CC1	REAL300004521902	1	44	0.0	-41.08	360.26	9.39	-31.69
CC(C(=O)N(CC(=O)[O-])CC1=CC(Cl)=CC=C1O)[NH+]1CCCCCC1	REAL300004521918	0	50	0.0	-40.80	381.02	8.81	-31.99
C[N@@H+]1CCC[C@H]1C(=O)N(CC(=O)[O-])CC1=CC(Cl)=CC=C1O	REAL300004521921	0	41	0.0	-42.09	335.15	6.98	-35.11
C[N@H+]1CCC[C@H]1C(=O)N(CC(=O)[O-])CC1=CC(Cl)=CC=C1O	REAL300004521921	1	41	0.0	-38.79	332.97	7.97	-30.82
CC(C)(C)[NH2+]CC(=O)N(CC(=O)[O-])CC1=CC(Cl)=CC=C1O	REAL300004521972	0	43	0.0	-43.67	347.82	6.24	-37.43
CC[NH+](CC)CC1=CC=C(C(=O)N(CC(=O)[O-])CC2=CC(Cl)=CC=C2O)O1	REAL300004521973	0	50	0.0	-54.21	412.23	9.41	-44.80
O=C([O-])CN(CC1=CC(Cl)=CC=C1O)C(=O)CCCC[NH+]1CCCC1	REAL300004521974	0	50	0.0	-58.03	407.01	9.60	-48.43
C[N@H+](CC(=O)N(CC(=O)[O-])CC1=CC(Cl)=CC=C1O)CC1=CC=CC=C1	REAL300004521976	1	47	0.0	-43.34	391.04	10.99	-32.35
C[N@@H+](CC(=O)N(CC(=O)[O-])CC1=CC(Cl)=CC=C1O)CC1=CC=CC=C1	REAL300004521976	1	47	0.0	-43.34	392.33	9.83	-33.51
C[NH+](C)CC1=CC(C(=O)N(CC(=O)[O-])CC2=CC(Cl)=CC=C2O)=NO1	REAL300004522010	1	43	0.0	-72.74	366.39	7.48	-65.26
CC(C)[N@@H+]1CCCC1C(=O)N(CC(=O)[O-])CC1=CC(Cl)=CC=C1O	REAL300004522021	0	47	0.0	-35.47	359.62	7.89	-27.58
CC(C)[N@H+]1CCCC1C(=O)N(CC(=O)[O-])CC1=CC(Cl)=CC=C1O	REAL300004522021	1	47	0.0	-43.42	359.35	8.07	-35.35
C[NH+]1CCC(OCC(=O)N(CC(=O)[O-])CC2=CC(Cl)=CC=C2O)CC1	REAL300004522036	0	48	0.0	-63.81	388.79	8.67	-55.14
CCC[N@@H+]1CCCC(C(=O)N(CC(=O)[O-])CC2=CC(Cl)=CC=C2O)C1	REAL300004522147	0	50	0.0	-47.73	386.59	9.28	-38.45
CCC[N@H+]1CCCC(C(=O)N(CC(=O)[O-])CC2=CC(Cl)=CC=C2O)C1	REAL300004522147	1	50	0.0	-46.60	388.68	9.21	-37.39
O=C([O-])CN(CC1=CC(Cl)=CC=C1O)C(=O)C[NH+]1CCC(CO)CC1	REAL300004522164	1	48	0.0	-42.44	389.40	5.44	-37.00
CC(C)[N@@H+]1CCCC(C(=O)N(CC(=O)[O-])CC2=CC(Cl)=CC=C2O)C1	REAL300004522300	0	50	0.0	-47.96	390.55	8.77	-39.19
CC(C)[N@H+]1CCCC(C(=O)N(CC(=O)[O-])CC2=CC(Cl)=CC=C2O)C1	REAL300004522300	1	50	0.0	-46.21	383.86	8.98	-37.23
C[N@@H+]1CC(C(=O)N(CC(=O)[O-])CC2=CC(Cl)=CC=C2O)C(C(F)(F)F)C1	REAL300004522301	0	44	0.0	-64.31	361.53	7.62	-56.69
C[N@H+]1CC(C(=O)N(CC(=O)[O-])CC2=CC(Cl)=CC=C2O)C(C(F)(F)F)C1	REAL300004522301	1	44	0.0	-62.75	362.75	7.56	-55.19
CC1=C(C)[NH+]=C(CCC(=O)N(CC(=O)[O-])CC2=CC(Cl)=CC=C2O)N1	REAL300004522322	1	45	0.0	-46.31	385.90	7.57	-38.74
C[NH+](C)CCC1=CC=CC(C(=O)N(CC(=O)[O-])CC2=CC(Cl)=CC=C2O)=C1	REAL300004522624	0	50	0.0	-55.74	406.18	10.43	-45.31
C[NH+](C)[C@H]1C[C@H](C(=O)N(CC(=O)[O-])CC2=CC(Cl)=CC=C2O)C1	REAL300004522723	0	44	0.0	-49.41	358.93	7.81	-41.60
C[NH+](C)[C@H]1CC[C@@H](C(=O)N(CC(=O)[O-])CC2=CC(Cl)=CC=C2O)CC1	REAL300004522727	0	50	0.0	-60.70	383.28	8.65	-52.05
CC1=[NH+]C=C2C=CC(C(=O)N(CC(=O)[O-])CC3=CC(Cl)=CC=C3O)=CN12	REAL300004522730	0	42	0.0	-57.05	371.04	9.34	-47.71
CC(C)C[N@@H+]1CCCC(C(=O)N(CC(=O)[O-])CC2=CC(Cl)=CC=C2O)C1	REAL300004522769	0	53	0.0	-54.99	411.77	10.84	-44.15
CC(C)C[N@H+]1CCCC(C(=O)N(CC(=O)[O-])CC2=CC(Cl)=CC=C2O)C1	REAL300004522769	1	53	0.0	-48.12	402.09	11.00	-37.12
CC[N@@H+]1CCCC(C(=O)N(CC(=O)[O-])CC2=CC(Cl)=CC=C2O)C1	REAL300004522770	0	47	0.0	-47.07	372.83	8.20	-38.87
CC[N@H+]1CCCC(C(=O)N(CC(=O)[O-])CC2=CC(Cl)=CC=C2O)C1	REAL300004522770	1	47	0.0	-46.78	367.17	8.47	-38.31
C[N@@H+]1CCCC(C(=O)N(CC(=O)[O-])CC2=CC(Cl)=CC=C2O)C1	REAL300004522775	0	44	0.0	-54.77	355.05	7.61	-47.16
C[N@H+]1CCCC(C(=O)N(CC(=O)[O-])CC2=CC(Cl)=CC=C2O)C1	REAL300004522775	1	44	0.0	-50.30	352.51	7.60	-42.70
C[NH+](C)CC1=CC=C(C(=O)N(CC(=O)[O-])CC2=CC(Cl)=CC=C2O)O1	REAL300004522777	1	44	0.0	-56.05	376.22	8.11	-47.94
O=C([O-])CN(CC1=CC(Cl)=CC=C1O)C(=O)C12CC(C1)C[N@@H+]2C1CC1	REAL300004522785	0	46	0.0	-32.09	358.60	8.19	-23.90
O=C([O-])CN(CC1=CC(Cl)=CC=C1O)C(=O)C12CC(C1)C[N@H+]2C1CC1	REAL300004522785	1	46	0.0	-31.55	356.43	8.54	-23.01
CSC1=CC=C(N(C)C(=O)C[N@@H+]2CCCC(C(=O)[O-])C2)C=C1	REAL300004522947	0	44	0.0	-46.82	346.07	9.58	-37.24
CSC1=CC=C(N(C)C(=O)C[N@H+]2CCCC(C(=O)[O-])C2)C=C1	REAL300004522947	1	44	0.0	-51.42	346.89	10.04	-41.38
CC(C)(C)C1=CSC(C2CCN(C(=O)C[N@@H+]3CCCC(C(=O)[O-])C3)CC2)=N1	REAL300004523054	0	58	0.0	-49.61	439.82	10.57	-39.04
CC(C)(C)C1=CSC(C2CCN(C(=O)C[N@H+]3CCCC(C(=O)[O-])C3)CC2)=N1	REAL300004523054	1	58	0.0	-46.46	432.28	10.11	-36.35
O=C([O-])C1CCC[N@H+](CC(=O)NC2=CC=C(F)C(N3CCOCC3)=C2)C1	REAL300004523292	0	50	0.0	-52.25	378.81	6.44	-45.81
O=C([O-])C1CCC[N@@H+](CC(=O)NC2=CC=C(F)C(N3CCOCC3)=C2)C1	REAL300004523292	1	50	0.0	-53.46	384.30	6.42	-47.04
CC1=CN=C(CCNC(=O)C[N@@H+]2CCCC(C(=O)[O-])C2)C=N1	REAL300004523380	0	44	0.0	-54.21	342.61	5.13	-49.08
CC1=CN=C(CCNC(=O)C[N@H+]2CCCC(C(=O)[O-])C2)C=N1	REAL300004523380	1	44	0.0	-49.99	340.70	4.69	-45.30
CC(C)C(NC(=O)C[N@@H+]1CCCC(C(=O)[O-])C1)C(F)(F)F	REAL300004523443	1	42	0.0	-48.84	324.42	7.09	-41.75
CC(C)C(NC(=O)C[N@H+]1CCCC(C(=O)[O-])C1)C(F)(F)F	REAL300004523443	1	42	0.0	-47.81	321.35	7.02	-40.79
CCCNC1=CC=C(C(F)(F)F)C=C1NC(=O)C[N@@H+]1CCCC(C(=O)[O-])C1	REAL300004523529	1	51	0.0	-52.14	404.08	8.98	-43.16
CCCNC1=CC=C(C(F)(F)F)C=C1NC(=O)C[N@H+]1CCCC(C(=O)[O-])C1	REAL300004523529	1	51	0.0	-53.71	398.01	8.98	-44.73
CC1=CC=CC=C1C(C)(C)NC(=O)C[N@@H+]1CCCC(C(=O)[O-])C1	REAL300004523655	0	49	0.0	-47.28	355.52	9.61	-37.67
CC1=CC=CC=C1C(C)(C)NC(=O)C[N@H+]1CCCC(C(=O)[O-])C1	REAL300004523655	1	49	0.0	-44.82	347.83	9.15	-35.67
COC1=NC=CC2=C(NC(=O)C[N@@H+]3CCCC(C(=O)[O-])C3)C=CC=C12	REAL300004523815	0	46	0.0	-54.53	358.94	6.44	-48.09
COC1=NC=CC2=C(NC(=O)C[N@H+]3CCCC(C(=O)[O-])C3)C=CC=C12	REAL300004523815	1	46	0.0	-53.24	353.45	6.47	-46.77
CC(O)(CNC(=O)C[N@@H+]1CCCC(C(=O)[O-])C1)C1=CC=C(F)C=C1	REAL300004523943	0	47	0.0	-48.92	361.61	5.65	-43.27
CC(O)(CNC(=O)C[N@H+]1CCCC(C(=O)[O-])C1)C1=CC=C(F)C=C1	REAL300004523943	1	47	0.0	-48.01	359.95	5.19	-42.82
CC1(CNC(=O)C[N@@H+]2CCCC(C(=O)[O-])C2)CCCCC1O	REAL300004524077	0	50	0.0	-48.00	356.85	5.10	-42.90
CC1(CNC(=O)C[N@H+]2CCCC(C(=O)[O-])C2)CCCCC1O	REAL300004524077	1	50	0.0	-48.65	357.77	5.05	-43.60
CC1=CC=C(CN(C)C(=O)C[N@@H+]2CCCC(C(=O)[O-])C2)N=C1	REAL300004524145	0	45	0.0	-48.09	351.32	8.32	-39.77
CC1=CC=C(CN(C)C(=O)C[N@H+]2CCCC(C(=O)[O-])C2)N=C1	REAL300004524145	1	45	0.0	-47.05	351.07	8.33	-38.72
O=C([O-])C1CCC[N@@H+](CC(=O)NCCC(O)C2=CC=CC=C2)C1	REAL300004524278	0	47	0.0	-50.43	366.17	5.83	-44.60
O=C([O-])C1CCC[N@H+](CC(=O)NCCC(O)C2=CC=CC=C2)C1	REAL300004524278	1	47	0.0	-51.07	366.99	5.83	-45.24
O=C([O-])C1CCC[N@@H+](CC(=O)NC(CO)CC(F)(F)F)C1	REAL300004524362	0	40	0.0	-47.74	323.56	3.59	-44.15
O=C([O-])C1CCC[N@H+](CC(=O)NC(CO)CC(F)(F)F)C1	REAL300004524362	1	40	0.0	-45.71	318.05	3.64	-42.07
O=C([O-])C1CCC[N@@H+](CC(=O)NC2(CO)CC3=CC=CC=C3C2)C1	REAL300004524459	0	48	0.0	-47.63	359.83	5.89	-41.74
O=C([O-])C1CCC[N@H+](CC(=O)NC2(CO)CC3=CC=CC=C3C2)C1	REAL300004524459	1	48	0.0	-49.24	366.57	5.95	-43.29
CC1=CC=NC=C1CN(C)C(=O)C[N@@H+]1CCCC(C(=O)[O-])C1	REAL300004524533	0	45	0.0	-49.07	338.16	8.88	-40.19
CC1=CC=NC=C1CN(C)C(=O)C[N@H+]1CCCC(C(=O)[O-])C1	REAL300004524533	1	45	0.0	-50.43	344.74	8.90	-41.53
CSC1=CC(O)=CC=C1NC(=O)C[N@@H+]1CCCC(C(=O)[O-])C1	REAL300004524629	1	42	0.0	-47.82	332.06	5.14	-42.68
CSC1=CC(O)=CC=C1NC(=O)C[N@H+]1CCCC(C(=O)[O-])C1	REAL300004524629	1	42	0.0	-48.45	333.79	5.61	-42.84
C[NH+]1CCC2(CCCN2C(=O)C2=CC=C(C(=O)[O-])C=C2)CC1	REAL300004524671	0	44	0.0	-62.41	314.24	8.60	-53.81
C[NH+]1CCC2(CCCN2C(=O)C2=CC=CC(OCC(=O)[O-])=C2)CC1	REAL300004524672	0	48	0.0	-59.37	345.37	8.87	-50.50
C[NH+]1CCC2(CCCN2C(=O)C2=CC=CC(C(=O)[O-])=C2)CC1	REAL300004524673	0	44	0.0	-60.33	314.42	8.58	-51.75
C[NH+]1CCC2(CCCN2C(=O)C2=CC=C(C(=O)[O-])S2)CC1	REAL300004524674	0	41	0.0	-61.17	307.68	7.71	-53.46
C[NH+]1CCC2(CCCN2C(=O)C2=CC=CC(C(=O)[O-])=N2)CC1	REAL300004524675	0	43	0.0	-60.41	313.18	7.77	-52.64
CCOC1=CC(C(=O)N2CCCC23CC[NH+](C)CC3)=CC=C1OCC(=O)[O-]	REAL300004524676	0	55	0.0	-67.54	396.33	9.55	-57.99
C[NH+]1CCC2(CCCN2C(=O)CCC2=CC=C(C(=O)[O-])C=C2)CC1	REAL300004524677	0	50	0.0	-67.40	364.63	10.54	-56.86
C[NH+]1CCC2(CCCN2C(=O)C2=CC=NC(C(=O)[O-])=C2)CC1	REAL300004524678	0	43	0.0	-64.04	313.29	6.95	-57.09
C[NH+]1CCC2(CCCN2C(=O)C=CC2=CC=C(C(=O)[O-])C=C2)CC1	REAL300004524679	0	48	0.0	-66.07	351.96	10.20	-55.87
C[NH+]1CCC2(CCCN2C(=O)CNS(=O)(=O)C2=CC=C(C(=O)[O-])C=C2)CC1	REAL300004524680	0	52	0.0	-65.08	397.29	5.41	-59.67
C[NH+]1CCC2(CCCN2C(=O)C2=CC(C(=O)[O-])=CC([N+](=O)[O-])=C2)CC1	REAL300004524681	0	46	0.0	-56.91	342.55	9.25	-47.66
C[NH+]1CCC2(CCCN2C(=O)C2=CC(C(=O)[O-])=CC([N+](=O)[O-])=C2)CC1	REAL300004524682	0	46	0.0	-56.91	342.55	9.25	-47.66
CC1=C(C(=O)[O-])C=NN1C1=CC=C(C(=O)N2CCCC23CC[NH+](C)CC3)C=C1	REAL300004524683	0	54	0.0	-67.08	389.24	10.15	-56.93
C[NH+]1CCC2(CCCN2C(=O)CCC2=CC=CC=C2C(=O)[O-])CC1	REAL300004524684	0	50	0.0	-51.85	355.70	10.26	-41.59
CC1=CC(C(=O)N2CCCC23CC[NH+](C)CC3)=CC(C)=C1OCC(=O)[O-]	REAL300004524685	0	54	0.0	-63.92	389.34	10.41	-53.51
C[NH+]1CCC2(CCCN2C(=O)CC2=CC=CC(C(=O)[O-])=C2)CC1	REAL300004524686	0	47	0.0	-60.11	343.21	9.71	-50.40
C[NH+]1CCC2(CCCN2C(=O)C2CCCC(C(=O)[O-])C2)CC1	REAL300004524687	0	50	0.0	-54.44	332.77	8.87	-45.57
C[NH+]1CCC2(CCCN2C(=O)C2=CC=C(C(=O)[O-])N=C2)CC1	REAL300004524688	0	43	0.0	-64.74	310.20	6.77	-57.97
C[NH+]1CCC2(CCCN2C(=O)C2=CC=C(C(=O)[O-])C=N2)CC1	REAL300004524689	0	43	0.0	-56.93	312.45	7.78	-49.15
C[NH+]1CCC2(CCCN2C(=O)C2=CC=C(C(=O)[O-])C=C2F)CC1	REAL300004524690	0	44	0.0	-58.59	321.64	8.69	-49.90
C[NH+]1CCC2(CCCN2C(=O)C2=CN=C(C(=O)[O-])C=N2)CC1	REAL300004524691	0	42	0.0	-58.87	308.06	5.91	-52.96
C[NH+]1CCC2(CCCN2C(=O)[C@H]2CC[C@H](C(=O)[O-])CC2)CC1	REAL300004524692	0	50	0.0	-59.28	338.80	8.90	-50.38
C[NH+]1CCC2(CCCN2C(=O)C2CCC(C(=O)[O-])CC2)CC1	REAL300004524693	0	50	0.0	-59.25	338.81	8.92	-50.33
C[NH+]1CCC2(CCCN2C(=O)CC2=CC=C(C(=O)[O-])C=C2)CC1	REAL300004524694	0	47	0.0	-62.60	343.22	9.72	-52.88
C[NH+]1CCC2(CCCN2C(=O)CN2C=C(C(=O)[O-])N=N2)CC1	REAL300004524695	0	43	0.0	-61.67	320.37	5.67	-56.00
CC1=NC(C(=O)N2CCCC23CC[NH+](C)CC3)=CC=C1C(=O)[O-]	REAL300004524696	0	46	0.0	-56.21	328.67	8.27	-47.94
C[NH+]1CCC2(CCCN2C(=O)C2=CC(Br)=CC(C(=O)[O-])=C2)CC1	REAL300004524697	0	44	0.0	-56.31	335.72	9.19	-47.12
C[NH+]1CCC2(CCCN2C(=O)C2=CC=C(C(=O)[O-])C=C2)CC1	REAL300004524698	0	44	0.0	-62.41	314.24	8.60	-53.81
C[NH+]1CCC2(CCCN2C(=O)C2=CC=CC(CC(=O)[O-])=C2)CC1	REAL300004524699	0	47	0.0	-56.14	336.79	9.35	-46.79
C[NH+]1CCC2(CCCN2C(=O)C2=C(CC(=O)[O-])OC=C2)CC1	REAL300004524700	0	44	0.0	-49.08	315.56	7.64	-41.44
CC1=COC(CC(=O)[O-])=C1C(=O)N1CCCC12CC[NH+](C)CC2	REAL300004524701	0	47	0.0	-50.61	343.44	8.44	-42.17
C[NH+]1CCC2(CCCN2C(=O)C2=CC(C(=O)[O-])=CC=N2)CC1	REAL300004524702	0	43	0.0	-53.52	312.66	7.80	-45.72
C[NH+]1CCC2(CCCN2C(=O)CC2CCC(C(=O)[O-])CC2)CC1	REAL300004524703	0	53	0.0	-59.83	363.15	9.97	-49.86
C[NH+]1CCC2(CCCN2C(=O)C2=CC=NC3=C(C(=O)[O-])C=NN32)CC1	REAL300004524704	0	46	0.0	-76.18	340.78	8.01	-68.17
C[NH+]1CCC2(CCCN2C(=O)C2=C(CC(=O)[O-])C3=CC=CC=C3N2)CC1	REAL300004524705	0	51	0.0	-54.35	365.96	9.90	-44.45
C[NH+]1CCC2(CCCN2C(=O)CC2CCCC3=CC=C(C(=O)[O-])C=C32)CC1	REAL300004524706	0	57	0.0	-64.11	397.46	11.96	-52.15
CC1=C(C(=O)N2CCCC23CC[NH+](C)CC3)C=C(C(=O)[O-])O1	REAL300004524707	0	44	0.0	-61.56	316.42	7.85	-53.71
CC1=C(C(=O)[O-])OC(C(=O)N2CCCC23CC[NH+](C)CC3)=C1	REAL300004524708	0	44	0.0	-59.29	319.76	8.03	-51.26
C[NH+]1CCC2(CCCN2C(=O)CN2C=C(C(=O)[O-])C=N2)CC1	REAL300004524709	0	44	0.0	-58.99	325.31	7.16	-51.83
C[NH+]1CCC2(CCCN2C(=O)C2=CC=C(C=CC(=O)[O-])O2)CC1	REAL300004524710	0	45	0.0	-61.74	334.96	8.67	-53.07
C[NH+]1CCC2(CCCN2C(=O)C2=CC=C(OCC(=O)[O-])C=C2)CC1	REAL300004524711	0	48	0.0	-60.80	345.22	8.88	-51.92
C[NH+]1CCC2(CCCN2C(=O)CCSCC(=O)[O-])CC1	REAL300004524712	0	44	0.0	-56.25	328.41	8.24	-48.01
C[NH+]1CCC2(CCCN2C(=O)C2=CC=C(C(=O)[O-])C=N2)CC1	REAL300004524713	0	43	0.0	-56.93	312.45	7.78	-49.15
CN1N=C(C(=O)[O-])C=C1C(=O)N1CCCC12CC[NH+](C)CC2	REAL300004524714	0	44	0.0	-67.45	315.60	6.37	-61.08
C[C@@H]1C[C@H](C(=O)N2CCCC23CC[NH+](C)CC3)O[C@H]1C(=O)[O-]	REAL300004524715	0	48	0.0	-59.13	336.64	8.03	-51.10
C[NH+]1CCC2(CCCN2C(=O)C2=CC=C(CC(=O)[O-])C=C2)CC1	REAL300004524716	0	47	0.0	-57.63	336.44	9.37	-48.26
C[NH+]1CCC2(CCCN2C(=O)C2=CC=C(C=CC(=O)[O-])C=C2)CC1	REAL300004524717	0	48	0.0	-64.26	346.31	9.89	-54.37
C[NH+]1CCC2(CCCN2C(=O)C=CC2=CC(C(=O)[O-])=CO2)CC1	REAL300004524718	0	45	0.0	-60.24	336.43	8.45	-51.79
C[NH+]1CCC2(CCCN2C(=O)COCC2=C(C(=O)[O-])N=CO2)CC1	REAL300004524719	0	47	0.0	-60.01	351.35	4.42	-55.59
C[NH+]1CCC2(CCCN2C(=O)C=CC2=CC=C(C(=O)[O-])O2)CC1	REAL300004524720	0	45	0.0	-62.95	338.05	8.81	-54.14
CC1=CC=C(C(=O)N2CCCC23CC[NH+](C)CC3)C=C1C(=O)[O-]	REAL300004524721	0	47	0.0	-59.32	329.43	9.10	-50.22
C[NH+]1CCC2(CCCN2C(=O)C2=CN=CC(C(=O)[O-])=C2)CC1	REAL300004524722	0	43	0.0	-56.18	309.49	6.74	-49.44
CC1=NC=C(C(=O)[O-])C=C1C(=O)N1CCCC12CC[NH+](C)CC2	REAL300004524723	0	46	0.0	-58.46	330.64	7.50	-50.96
C[NH+]1CCC2(CCCN2C(=O)CN2C=CC(C(=O)[O-])=N2)CC1	REAL300004524724	0	44	0.0	-62.52	324.61	7.17	-55.35
C[NH+]1CCC2(CCCN2C(=O)CCCN2C=CC(C(=O)[O-])=N2)CC1	REAL300004524725	0	50	0.0	-67.86	368.25	8.59	-59.27
C[NH+]1CCC2(CCCN2C(=O)[C@H]2CC[C@@H](CCC(=O)[O-])O2)CC1	REAL300004524726	0	51	0.0	-56.77	360.16	8.49	-48.28
C[NH+]1CCC2(CCCN2C(=O)CC[C@@H]2C[C@H](C(=O)[O-])CO2)CC1	REAL300004524727	0	51	0.0	-53.73	360.76	7.84	-45.89
CC1=C(C(=O)N2CCCC23CC[NH+](C)CC3)OC(C(=O)[O-])=C1	REAL300004524728	0	44	0.0	-60.31	319.66	8.12	-52.19
C[NH+]1CCC2(CCCN2C(=O)[C@@H]2C3C=CC(CC3)[C@@H]2C(=O)[O-])CC1	REAL300004524729	0	52	0.0	-38.23	345.88	9.85	-28.38
C[NH+]1CCC2(CCCN2C(=O)[C@H]2CCCC[C@H]2C(=O)[O-])CC1	REAL300004524730	0	50	0.0	-42.38	324.94	9.00	-33.38
C[NH+]1CCC2(CCCN2C(=O)C2=C(CC(=O)[O-])C3=CC=CC=C3N2)CC1	REAL300004524732	0	51	0.0	-54.35	365.96	9.90	-44.45
C[NH+]1CCC2(CCCN2C(=O)CN2C=C(C(=O)[O-])C3=CC=CC=C32)CC1	REAL300004524733	0	51	0.0	-68.75	376.55	11.13	-57.62
C[NH+]1CCC2(CCCN2C(=O)C2CC3(CC3C(=O)[O-])C2)CC1	REAL300004524734	0	48	0.0	-58.75	340.60	9.36	-49.39
CC(C)[C@@]1(C(=O)[O-])C[C@@H]1C(=O)N1CCCC12CC[NH+](C)CC2	REAL300004524735	0	50	0.0	-41.89	347.84	9.76	-32.13
CC1=CC=C(C(=O)[O-])C=C1C(=O)N1CCCC12CC[NH+](C)CC2	REAL300004524736	0	47	0.0	-61.69	332.91	9.24	-52.45
CC1=C(C(=O)[O-])C=NC=C1C(=O)N1CCCC12CC[NH+](C)CC2	REAL300004524737	0	46	0.0	-56.77	321.93	7.30	-49.47
CC1=CC(C(=O)[O-])=CC=C1C(=O)N1CCCC12CC[NH+](C)CC2	REAL300004524738	0	47	0.0	-63.73	335.34	9.31	-54.42
C[NH+]1CCC2(CCCN2C(=O)C2=CC=C(C(=O)[O-])C=C2Cl)CC1	REAL300004524739	0	44	0.0	-58.92	330.16	9.11	-49.81
C[NH+]1CCC2(CCCN2C(=O)C2CC3(CC(C(=O)[O-])C3)C2)CC1	REAL300004524740	0	51	0.0	-60.95	358.79	9.87	-51.08
COC1=CC(C(=O)[O-])=NC(C(=O)N2CCCC23CC[NH+](C)CC3)=C1	REAL300004524741	0	47	0.0	-57.11	342.91	7.09	-50.02
CN1C(C(=O)[O-])=CC=C1C(=O)N1CCCC12CC[NH+](C)CC2	REAL300004524742	0	45	0.0	-60.06	315.68	7.92	-52.14
C[NH+]1CCC2(CCCN2C(=O)C2=CC=C(CCC(=O)[O-])C=C2)CC1	REAL300004524743	0	50	0.0	-59.82	357.84	10.17	-49.65
C[NH+]1CCC2(CCCN2C(=O)C2CC3(C2)C(C(=O)[O-])C3(F)F)CC1	REAL300004524744	0	48	0.0	-40.91	343.53	9.66	-31.25
C[NH+]1CCC2(CCCN2C(=O)C2=CSC(C(=O)[O-])=N2)CC1	REAL300004524745	0	40	0.0	-55.96	304.84	6.63	-49.33
CC1=C(C(=O)N2CCCC23CC[NH+](C)CC3)C=C(C(=O)[O-])S1	REAL300004524746	0	44	0.0	-60.42	326.13	8.48	-51.94
C[NH+]1CCC2(CCCN2C(=O)C2=CC3=C(SC(C(=O)[O-])=C3)S2)CC1	REAL300004524747	0	44	0.0	-64.52	343.20	9.12	-55.40
COC1=CC(C(=O)[O-])=C(Cl)C(C(=O)N2CCCC23CC[NH+](C)CC3)=C1	REAL300004524748	0	48	0.0	-56.23	355.36	8.30	-47.93
C[NH+]1CCC2(CCCN2C(=O)C2=CC3=C(C(=O)[O-])C=CC=C3S2)CC1	REAL300004524749	0	47	0.0	-60.16	348.52	9.82	-50.34
C[NH+]1CCC2(CCCN2C(=O)CCC2=CC=CN=C2C(=O)[O-])CC1	REAL300004524750	0	49	0.0	-56.09	351.56	8.49	-47.60
C[NH+]1CCC2(CCCN2C(=O)/C=C/C2=CC=C(C(=O)[O-])C=C2)CC1	REAL300004524751	0	48	0.0	-66.09	351.97	10.21	-55.88
C[NH+]1CCC2(CCCN2C(=O)C2=CC3=C(N2)C(C(=O)[O-])=CS3)CC1	REAL300004524752	0	45	0.0	-60.77	338.81	8.19	-52.58
C[NH+]1CCC2(CCCN2C(=O)C2=CC3=C(C=C(C(=O)[O-])S3)N2)CC1	REAL300004524753	0	45	0.0	-65.68	339.01	8.31	-57.37
C[NH+]1CCC2(CCCN2C(=O)C2=CC3=C(N2)C(C(=O)[O-])=CO3)CC1	REAL300004524754	0	45	0.0	-61.29	330.15	7.33	-53.96
CC1=C(C(=O)[O-])C=CC=C1C(=O)N1CCCC12CC[NH+](C)CC2	REAL300004524755	0	47	0.0	-60.27	326.29	9.13	-51.14
C[NH+]1CCC2(CCCN2C(=O)C=CC2=CC=C(C(=O)[O-])N=C2)CC1	REAL300004524756	0	47	0.0	-68.83	347.76	8.42	-60.41
C[NH+]1CCC2(CCCN2C(=O)C2=CC(C(=O)[O-])=CS2)CC1	REAL300004524757	0	41	0.0	-61.46	306.58	7.56	-53.90
C[NH+]1CCC2(CCCN2C(=O)[C@@H]2[C@H]3CC[C@H](O3)[C@@H]2C(=O)[O-])CC1	REAL300004524758	0	49	0.0	-43.32	335.02	7.11	-36.21
C[NH+]1CCC2(CCCN2C(=O)C2=CC=CC3=C(C(=O)[O-])C=CC=C23)CC1	REAL300004524759	0	50	0.0	-68.36	352.95	10.71	-57.65
CC(C)[C@]1(C(=O)N2CCCC23CC[NH+](C)CC3)C[C@H]1C(=O)[O-]	REAL300004524760	0	50	0.0	-45.23	341.40	8.78	-36.45
CC1=CC(C(=O)[O-])=CC=C1CC(=O)N1CCCC12CC[NH+](C)CC2	REAL300004524761	0	50	0.0	-63.93	359.95	10.20	-53.73
C[NH+]1CCC2(CCCN2C(=O)CC2=CC(C(=O)[O-])=CS2)CC1	REAL300004524762	0	44	0.0	-58.95	334.78	8.87	-50.08
C[NH+]1CCC2(CCCN2C(=O)CC2=CC=C(C(=O)[O-])C(F)=C2)CC1	REAL300004524763	0	47	0.0	-65.72	347.75	9.76	-55.96
C[NH+]1CCC2(CCCN2C(=O)C2=C3CCCCC3=C(C(=O)[O-])S2)CC1	REAL300004524764	0	51	0.0	-65.99	362.31	10.09	-55.90
CCC1=NC(C2=CC=CC=C2NC(=O)C[N@@H+]2CCCC(C(=O)[O-])C2)=NN1	REAL300004524834	0	49	0.0	-47.48	377.03	8.83	-38.65
CCC1=NC(C2=CC=CC=C2NC(=O)C[N@H+]2CCCC(C(=O)[O-])C2)=NN1	REAL300004524834	1	49	0.0	-48.43	378.68	9.25	-39.18
CC(O)(C1CCN(C(=O)C[N@@H+]2CCCC(C(=O)[O-])C2)CC1)C(F)(F)F	REAL300004524955	0	50	0.0	-49.31	370.56	6.48	-42.83
CC(O)(C1CCN(C(=O)C[N@H+]2CCCC(C(=O)[O-])C2)CC1)C(F)(F)F	REAL300004524955	1	50	0.0	-50.68	370.94	6.49	-44.19
CN(C)C1=CC=CN=C1CNC(=O)C[N@@H+]1CCCC(C(=O)[O-])C1	REAL300004525069	0	47	0.0	-48.13	358.98	5.53	-42.60
CN(C)C1=CC=CN=C1CNC(=O)C[N@H+]1CCCC(C(=O)[O-])C1	REAL300004525069	1	47	0.0	-48.22	365.72	5.57	-42.65
CC1=CC=CC=C1CCN(C)C(=O)C[N@@H+]1CCCC(C(=O)[O-])C1	REAL300004525167	0	49	0.0	-47.67	371.09	10.73	-36.94
CC1=CC=CC=C1CCN(C)C(=O)C[N@H+]1CCCC(C(=O)[O-])C1	REAL300004525167	1	49	0.0	-44.81	363.34	10.25	-34.56
C[C@@H]1C[N@@H+](C2CCOCC2)CCN1C(=O)C1=CC=C(C(=O)[O-])C=C1	REAL300004525234	0	48	0.0	-75.88	353.14	8.15	-67.73
C[C@@H]1C[N@H+](C2CCOCC2)CCN1C(=O)C1=CC=C(C(=O)[O-])C=C1	REAL300004525234	1	48	0.0	-77.31	350.55	7.95	-69.36
C[C@@H]1C[N@@H+](C2CCOCC2)CCN1C(=O)C1=CC=CC(OCC(=O)[O-])=C1	REAL300004525235	0	52	0.0	-81.91	385.48	8.48	-73.43
C[C@@H]1C[N@H+](C2CCOCC2)CCN1C(=O)C1=CC=CC(OCC(=O)[O-])=C1	REAL300004525235	1	52	0.0	-84.40	382.05	8.21	-76.19
C[C@@H]1C[N@@H+](C2CCOCC2)CCN1C(=O)C1=CC=CC(C(=O)[O-])=C1	REAL300004525236	0	48	0.0	-64.00	354.47	8.19	-55.81
C[C@@H]1C[N@H+](C2CCOCC2)CCN1C(=O)C1=CC=CC(C(=O)[O-])=C1	REAL300004525236	1	48	0.0	-86.67	351.39	7.95	-78.72
C[C@@H]1C[N@@H+](C2CCOCC2)CCN1C(=O)C1=CC=C(C(=O)[O-])S1	REAL300004525237	0	45	0.0	-70.01	346.22	7.30	-62.71
C[C@@H]1C[N@H+](C2CCOCC2)CCN1C(=O)C1=CC=C(C(=O)[O-])S1	REAL300004525237	1	45	0.0	-71.37	343.89	7.10	-64.27
C[C@@H]1C[N@@H+](C2CCOCC2)CCN1C(=O)C1=CC=CC(C(=O)[O-])=N1	REAL300004525238	0	47	0.0	-54.90	350.43	7.28	-47.62
C[C@@H]1C[N@H+](C2CCOCC2)CCN1C(=O)C1=CC=CC(C(=O)[O-])=N1	REAL300004525238	1	47	0.0	-55.31	348.57	7.11	-48.20
CC(SC1=CC=CC=C1C(=O)N1CC[N@@H+](C2CCOCC2)C[C@H]1C)C(=O)[O-]	REAL300004525239	0	55	0.0	-84.31	403.57	9.67	-74.64
CC(SC1=CC=CC=C1C(=O)N1CC[N@H+](C2CCOCC2)C[C@H]1C)C(=O)[O-]	REAL300004525239	1	55	0.0	-78.90	410.89	9.95	-68.95
C[C@@H]1C[N@@H+](C2CCOCC2)CCN1C(=O)CCC1=CC=C(C(=O)[O-])C=C1	REAL300004525240	0	54	0.0	-81.45	401.27	10.06	-71.39
C[C@@H]1C[N@H+](C2CCOCC2)CCN1C(=O)CCC1=CC=C(C(=O)[O-])C=C1	REAL300004525240	1	54	0.0	-81.72	399.55	9.86	-71.86
C[C@@H]1C[N@@H+](C2CCOCC2)CCN1C(=O)C1=CC=NC(C(=O)[O-])=C1	REAL300004525241	0	47	0.0	-67.74	350.11	6.42	-61.32
C[C@@H]1C[N@H+](C2CCOCC2)CCN1C(=O)C1=CC=NC(C(=O)[O-])=C1	REAL300004525241	1	47	0.0	-89.42	347.21	6.19	-83.23
C[C@@H]1C[N@@H+](C2CCOCC2)CCN1C(=O)C=CC1=CC=C(C(=O)[O-])C=C1	REAL300004525242	0	52	0.0	-82.18	388.63	9.73	-72.45
C[C@@H]1C[N@H+](C2CCOCC2)CCN1C(=O)C=CC1=CC=C(C(=O)[O-])C=C1	REAL300004525242	1	52	0.0	-82.40	386.89	9.54	-72.86
C[C@@H]1C[N@@H+](C2CCOCC2)CCN1C(=O)C1=CC(C(=O)[O-])=CC([N+](=O)[O-])=C1	REAL300004525243	0	50	0.0	-63.73	383.55	8.89	-54.84
C[C@@H]1C[N@H+](C2CCOCC2)CCN1C(=O)C1=CC(C(=O)[O-])=CC([N+](=O)[O-])=C1	REAL300004525243	1	50	0.0	-79.31	378.77	8.61	-70.70
C[C@@H]1C[N@@H+](C2CCOCC2)CCN1C(=O)C1=CC(C(=O)[O-])=CC([N+](=O)[O-])=C1	REAL300004525244	0	50	0.0	-63.73	383.55	8.89	-54.84
C[C@@H]1C[N@H+](C2CCOCC2)CCN1C(=O)C1=CC(C(=O)[O-])=CC([N+](=O)[O-])=C1	REAL300004525244	1	50	0.0	-79.31	378.77	8.61	-70.70
C[C@@H]1C[N@@H+](C2CCOCC2)CCN1C(=O)C1=CC(C(=O)[O-])=NN1C1=CC=CC=C1	REAL300004525245	0	55	0.0	-76.53	411.01	9.19	-67.34
C[C@@H]1C[N@H+](C2CCOCC2)CCN1C(=O)C1=CC(C(=O)[O-])=NN1C1=CC=CC=C1	REAL300004525245	1	55	0.0	-74.31	407.78	9.13	-65.18
C[C@@H]1C[N@@H+](C2CCOCC2)CCN1C(=O)C1=CC=C(C(=O)[O-])O1	REAL300004525246	0	45	0.0	-60.84	338.82	6.97	-53.87
C[C@@H]1C[N@H+](C2CCOCC2)CCN1C(=O)C1=CC=C(C(=O)[O-])O1	REAL300004525246	1	45	0.0	-61.45	336.88	6.77	-54.68
C[C@@H]1C[N@@H+](C2CCOCC2)CCN1C(=O)CCC1=CC=CC=C1C(=O)[O-]	REAL300004525247	0	54	0.0	-66.83	392.67	9.80	-57.03
C[C@@H]1C[N@H+](C2CCOCC2)CCN1C(=O)CCC1=CC=CC=C1C(=O)[O-]	REAL300004525247	1	54	0.0	-66.54	390.46	9.60	-56.94
CC1=CC(C(=O)N2CC[N@H+](C3CCOCC3)C[C@H]2C)=CC(C)=C1OCC(=O)[O-]	REAL300004525248	0	58	0.0	-77.98	430.52	10.04	-67.94
CC1=CC(C(=O)N2CC[N@@H+](C3CCOCC3)C[C@H]2C)=CC(C)=C1OCC(=O)[O-]	REAL300004525248	1	58	0.0	-80.46	425.66	9.77	-70.69
C[C@@H]1C[N@@H+](C2CCOCC2)CCN1C(=O)CC1=CC=CC(C(=O)[O-])=C1	REAL300004525249	0	51	0.0	-89.86	379.94	9.23	-80.63
C[C@@H]1C[N@H+](C2CCOCC2)CCN1C(=O)CC1=CC=CC(C(=O)[O-])=C1	REAL300004525249	1	51	0.0	-86.16	378.09	9.00	-77.16
C[C@@H]1C[N@@H+](C2CCOCC2)CCN1C(=O)C1CCCC(C(=O)[O-])C1	REAL300004525250	0	54	0.0	-88.07	371.23	8.36	-79.71
C[C@@H]1C[N@H+](C2CCOCC2)CCN1C(=O)C1CCCC(C(=O)[O-])C1	REAL300004525250	1	54	0.0	-87.63	373.99	8.25	-79.38
C[C@@H]1C[N@@H+](C2CCOCC2)CCN1C(=O)C1=CC=C(C(=O)[O-])N=C1	REAL300004525251	0	47	0.0	-78.57	351.09	6.45	-72.12
C[C@@H]1C[N@H+](C2CCOCC2)CCN1C(=O)C1=CC=C(C(=O)[O-])N=C1	REAL300004525251	1	47	0.0	-76.43	346.80	6.07	-70.36
C[C@@H]1C[N@@H+](C2CCOCC2)CCN1C(=O)C1=CC=C(C(=O)[O-])C=N1	REAL300004525252	0	47	0.0	-64.24	349.60	7.30	-56.94
C[C@@H]1C[N@H+](C2CCOCC2)CCN1C(=O)C1=CC=C(C(=O)[O-])C=N1	REAL300004525252	1	47	0.0	-65.06	347.85	7.12	-57.94
C[C@@H]1C[N@@H+](C2CCOCC2)CCN1C(=O)CC(C)(C)CC(=O)[O-]	REAL300004525253	0	53	0.0	-76.48	364.34	7.99	-68.49
C[C@@H]1C[N@H+](C2CCOCC2)CCN1C(=O)CC(C)(C)CC(=O)[O-]	REAL300004525253	1	53	0.0	-76.79	362.65	7.81	-68.98
C[C@@H]1C[N@@H+](C2CCOCC2)CCN1C(=O)C1=CC=C(C(=O)[O-])C=C1F	REAL300004525254	0	48	0.0	-73.77	361.62	8.29	-65.48
C[C@@H]1C[N@H+](C2CCOCC2)CCN1C(=O)C1=CC=C(C(=O)[O-])C=C1F	REAL300004525254	1	48	0.0	-77.98	355.44	8.03	-69.95
C[C@@H]1C[N@@H+](C2CCOCC2)CCN1C(=O)C1=CN=C(C(=O)[O-])C=N1	REAL300004525255	0	46	0.0	-67.37	345.03	5.44	-61.93
C[C@@H]1C[N@H+](C2CCOCC2)CCN1C(=O)C1=CN=C(C(=O)[O-])C=N1	REAL300004525255	1	46	0.0	-68.60	343.38	5.27	-63.33
C[C@@H]1C[N@@H+](C2CCOCC2)CCN1C(=O)[C@H]1CC[C@H](C(=O)[O-])CC1	REAL300004525256	0	54	0.0	-76.83	381.01	8.63	-68.20
C[C@@H]1C[N@H+](C2CCOCC2)CCN1C(=O)[C@H]1CC[C@H](C(=O)[O-])CC1	REAL300004525256	1	54	0.0	-77.35	375.97	8.34	-69.01
C[C@@H]1C[N@@H+](C2CCOCC2)CCN1C(=O)C1CCC(C(=O)[O-])CC1	REAL300004525257	0	54	0.0	-85.25	369.97	8.33	-76.92
C[C@@H]1C[N@H+](C2CCOCC2)CCN1C(=O)C1CCC(C(=O)[O-])CC1	REAL300004525257	1	54	0.0	-76.46	375.14	8.32	-68.14
C[C@@H]1C[N@@H+](C2CCOCC2)CCN1C(=O)CC1=CC=C(C(=O)[O-])C=C1	REAL300004525258	0	51	0.0	-91.25	379.87	9.25	-82.00
C[C@@H]1C[N@H+](C2CCOCC2)CCN1C(=O)CC1=CC=C(C(=O)[O-])C=C1	REAL300004525258	1	51	0.0	-91.27	378.01	9.04	-82.23
C[C@@H]1C[N@@H+](C2CCOCC2)CCN1C(=O)CN1C=C(C(=O)[O-])N=N1	REAL300004525259	0	47	0.0	-92.17	357.11	5.16	-87.01
C[C@@H]1C[N@H+](C2CCOCC2)CCN1C(=O)CN1C=C(C(=O)[O-])N=N1	REAL300004525259	1	47	0.0	-93.16	355.23	4.94	-88.22
CC1=NC(C(=O)N2CC[N@H+](C3CCOCC3)C[C@H]2C)=CC=C1C(=O)[O-]	REAL300004525260	0	50	0.0	-65.25	365.98	7.79	-57.46
CC1=NC(C(=O)N2CC[N@@H+](C3CCOCC3)C[C@H]2C)=CC=C1C(=O)[O-]	REAL300004525260	1	50	0.0	-65.79	364.15	7.61	-58.18
C[C@@H]1C[N@@H+](C2CCOCC2)CCN1C(=O)C1=CC=C(C(=O)[O-])C=C1	REAL300004525261	0	48	0.0	-75.88	353.14	8.15	-67.73
C[C@@H]1C[N@H+](C2CCOCC2)CCN1C(=O)C1=CC=C(C(=O)[O-])C=C1	REAL300004525261	1	48	0.0	-77.31	350.55	7.95	-69.36
C[C@@H]1C[N@@H+](C2CCOCC2)CCN1C(=O)[C@H]1CC[C@@H](C(=O)[O-])C1	REAL300004525262	0	51	0.0	-84.24	358.71	7.92	-76.32
C[C@@H]1C[N@H+](C2CCOCC2)CCN1C(=O)[C@H]1CC[C@@H](C(=O)[O-])C1	REAL300004525262	1	51	0.0	-85.76	356.86	7.71	-78.05
C[C@@H]1C[N@@H+](C2CCOCC2)CCN1C(=O)C1=CC=CC(CC(=O)[O-])=C1	REAL300004525263	0	51	0.0	-81.82	375.49	8.92	-72.90
C[C@@H]1C[N@H+](C2CCOCC2)CCN1C(=O)C1=CC=CC(CC(=O)[O-])=C1	REAL300004525263	1	51	0.0	-82.94	373.16	8.70	-74.24
C[C@@H]1C[N@@H+](C2CCOCC2)CCN1C(=O)C1=C(CC(=O)[O-])OC=C1	REAL300004525264	0	48	0.0	-81.04	357.67	7.23	-73.81
C[C@@H]1C[N@H+](C2CCOCC2)CCN1C(=O)C1=C(CC(=O)[O-])OC=C1	REAL300004525264	1	48	0.0	-70.40	353.84	7.03	-63.37
CC1=COC(CC(=O)[O-])=C1C(=O)N1CC[N@H+](C2CCOCC2)C[C@H]1C	REAL300004525265	0	51	0.0	-74.81	384.99	8.04	-66.77
CC1=COC(CC(=O)[O-])=C1C(=O)N1CC[N@@H+](C2CCOCC2)C[C@H]1C	REAL300004525265	1	51	0.0	-45.74	373.48	7.56	-38.18
C[C@@H]1C[N@@H+](C2CCOCC2)CCN1C(=O)C1=CC(C(=O)[O-])=CC=N1	REAL300004525266	0	47	0.0	-74.60	349.85	7.32	-67.28
C[C@@H]1C[N@H+](C2CCOCC2)CCN1C(=O)C1=CC(C(=O)[O-])=CC=N1	REAL300004525266	1	47	0.0	-75.10	348.01	7.14	-67.96
C[C@@H]1C[N@@H+](C2CCOCC2)CCN1C(=O)C12CC(C(=O)[O-])(C1)C2	REAL300004525267	0	49	0.0	-74.69	353.34	7.88	-66.81
C[C@@H]1C[N@H+](C2CCOCC2)CCN1C(=O)C12CC(C(=O)[O-])(C1)C2	REAL300004525267	1	49	0.0	-75.37	351.59	7.68	-67.69
C[C@@H]1C[N@@H+](C2CCOCC2)CCN1C(=O)C1(C(=O)[O-])CCC1	REAL300004525268	0	48	0.0	-52.85	339.69	7.05	-45.80
C[C@@H]1C[N@H+](C2CCOCC2)CCN1C(=O)C1(C(=O)[O-])CCC1	REAL300004525268	1	48	0.0	-54.56	334.30	6.96	-47.60
C[C@@H]1C[N@@H+](C2CCOCC2)CCN1C(=O)CC1CCC(C(=O)[O-])CC1	REAL300004525269	0	57	0.0	-84.91	399.99	9.51	-75.40
C[C@@H]1C[N@H+](C2CCOCC2)CCN1C(=O)CC1CCC(C(=O)[O-])CC1	REAL300004525269	1	57	0.0	-84.80	398.15	9.30	-75.50
C[C@@H]1C[N@@H+](C2CCOCC2)CCN1C(=O)C12CCC(C(=O)[O-])(CC1)C2	REAL300004525270	0	55	0.0	-88.49	381.53	8.66	-79.83
C[C@@H]1C[N@H+](C2CCOCC2)CCN1C(=O)C12CCC(C(=O)[O-])(CC1)C2	REAL300004525270	1	55	0.0	-88.77	379.65	8.43	-80.34
C[C@@H]1C[N@@H+](C2CCOCC2)CCN1C(=O)C12CCC(C(=O)[O-])(CC1)CC2	REAL300004525271	0	58	0.0	-80.21	390.20	8.86	-71.35
C[C@@H]1C[N@H+](C2CCOCC2)CCN1C(=O)C12CCC(C(=O)[O-])(CC1)CC2	REAL300004525271	1	58	0.0	-80.86	388.42	8.70	-72.16
C[C@@H]1C[N@@H+](C2CCOCC2)CCN1C(=O)CC(C)(C)CC(=O)[O-]	REAL300004525272	0	53	0.0	-76.48	364.34	7.99	-68.49
C[C@@H]1C[N@H+](C2CCOCC2)CCN1C(=O)CC(C)(C)CC(=O)[O-]	REAL300004525272	1	53	0.0	-76.79	362.65	7.81	-68.98
CC(CC(=O)[O-])CC(=O)N1CC[N@@H+](C2CCOCC2)C[C@H]1C	REAL300004525273	0	50	0.0	-79.10	352.83	7.40	-71.70
CC(CC(=O)[O-])CC(=O)N1CC[N@H+](C2CCOCC2)C[C@H]1C	REAL300004525273	1	50	0.0	-78.29	354.67	7.61	-70.68
C[C@@H]1C[N@@H+](C2CCOCC2)CCN1C(=O)C1=CC=NC2=C(C(=O)[O-])C=NN21	REAL300004525274	0	50	0.0	-94.89	382.82	7.23	-87.66
C[C@@H]1C[N@H+](C2CCOCC2)CCN1C(=O)C1=CC=NC2=C(C(=O)[O-])C=NN21	REAL300004525274	1	50	0.0	-88.30	381.76	7.01	-81.29
C[C@@H]1C[N@@H+](C2CCOCC2)CCN1C(=O)C1=C(CC(=O)[O-])C2=CC=CC=C2N1	REAL300004525275	0	55	0.0	-72.93	406.40	9.40	-63.53
C[C@@H]1C[N@H+](C2CCOCC2)CCN1C(=O)C1=C(CC(=O)[O-])C2=CC=CC=C2N1	REAL300004525275	1	55	0.0	-87.45	405.40	9.20	-78.25
C[C@@H]1C[N@@H+](C2CCOCC2)CCN1C(=O)C1=NOC(C(=O)[O-])=C1	REAL300004525276	0	44	0.0	-63.86	332.88	6.35	-57.51
C[C@@H]1C[N@H+](C2CCOCC2)CCN1C(=O)C1=NOC(C(=O)[O-])=C1	REAL300004525276	1	44	0.0	-65.06	331.34	6.20	-58.86
C[C@@H]1C[N@@H+](C2CCOCC2)CCN1C(=O)C1(C(=O)[O-])CCCC1	REAL300004525277	0	51	0.0	-48.14	348.75	7.55	-40.59
C[C@@H]1C[N@H+](C2CCOCC2)CCN1C(=O)C1(C(=O)[O-])CCCC1	REAL300004525277	1	51	0.0	-50.53	348.17	7.41	-43.12
CC1=C(C(=O)N2CC[N@H+](C3CCOCC3)C[C@H]2C)C=C(C(=O)[O-])O1	REAL300004525278	0	48	0.0	-67.89	358.41	7.44	-60.45
CC1=C(C(=O)N2CC[N@@H+](C3CCOCC3)C[C@H]2C)C=C(C(=O)[O-])O1	REAL300004525278	1	48	0.0	-68.32	356.93	7.27	-61.05
CC1=C(C(=O)[O-])OC(C(=O)N2CC[N@H+](C3CCOCC3)C[C@H]2C)=C1	REAL300004525279	0	48	0.0	-60.79	356.70	7.53	-53.26
CC1=C(C(=O)[O-])OC(C(=O)N2CC[N@@H+](C3CCOCC3)C[C@H]2C)=C1	REAL300004525279	1	48	0.0	-61.39	354.81	7.35	-54.04
C[C@@H]1C[N@@H+](C2CCOCC2)CCN1C(=O)CN1C=C(C(=O)[O-])C=N1	REAL300004525280	0	48	0.0	-87.85	361.93	6.65	-81.20
C[C@@H]1C[N@H+](C2CCOCC2)CCN1C(=O)CN1C=C(C(=O)[O-])C=N1	REAL300004525280	1	48	0.0	-88.03	360.11	6.47	-81.56
C[C@@H]1C[N@@H+](C2CCOCC2)CCN1C(=O)C1=CC=C(C=CC(=O)[O-])O1	REAL300004525281	0	49	0.0	-65.36	371.90	8.18	-57.18
C[C@@H]1C[N@H+](C2CCOCC2)CCN1C(=O)C1=CC=C(C=CC(=O)[O-])O1	REAL300004525281	1	49	0.0	-65.78	370.02	8.00	-57.78
C[C@@H]1C[N@@H+](C2CCOCC2)CCN1C(=O)C1(C(=O)[O-])CC2(CCC2)C1	REAL300004525282	0	55	0.0	-53.64	387.21	8.94	-44.70
C[C@@H]1C[N@H+](C2CCOCC2)CCN1C(=O)C1(C(=O)[O-])CC2(CCC2)C1	REAL300004525282	1	55	0.0	-54.49	378.85	8.68	-45.81
C[C@@H]1C[N@@H+](C2CCOCC2)CCN1C(=O)C1=CC=C(OCC(=O)[O-])C=C1	REAL300004525283	0	52	0.0	-75.49	386.31	8.49	-67.00
C[C@@H]1C[N@H+](C2CCOCC2)CCN1C(=O)C1=CC=C(OCC(=O)[O-])C=C1	REAL300004525283	1	52	0.0	-77.72	381.60	8.25	-69.47
C[C@@H]1C[N@@H+](C2CCOCC2)CCN1C(=O)CCSCC(=O)[O-]	REAL300004525284	0	48	0.0	-74.37	365.04	7.76	-66.61
C[C@@H]1C[N@H+](C2CCOCC2)CCN1C(=O)CCSCC(=O)[O-]	REAL300004525284	1	48	0.0	-74.49	363.17	7.56	-66.93
C[C@@H]1C[N@@H+](C2CCOCC2)CCN1C(=O)C1=CC=C(C(=O)[O-])C=N1	REAL300004525285	0	47	0.0	-64.24	349.60	7.30	-56.94
C[C@@H]1C[N@H+](C2CCOCC2)CCN1C(=O)C1=CC=C(C(=O)[O-])C=N1	REAL300004525285	1	47	0.0	-65.06	347.85	7.12	-57.94
C[C@@H]1C[N@@H+](C2CCOCC2)CCN1C(=O)COCC(=O)[O-]	REAL300004525286	0	45	0.0	-81.99	334.18	6.44	-75.55
C[C@@H]1C[N@H+](C2CCOCC2)CCN1C(=O)COCC(=O)[O-]	REAL300004525286	1	45	0.0	-82.38	332.35	6.07	-76.31
C[C@@H]1C[N@@H+](C2CCOCC2)CCN1C(=O)C1=CC(C(=O)[O-])=NN1C	REAL300004525287	0	48	0.0	-72.41	355.33	5.90	-66.51
C[C@@H]1C[N@H+](C2CCOCC2)CCN1C(=O)C1=CC(C(=O)[O-])=NN1C	REAL300004525287	1	48	0.0	-72.70	351.68	5.72	-66.98
C[C@@H]1C[C@H](C(=O)N2CC[N@@H+](C3CCOCC3)C[C@H]2C)O[C@H]1C(=O)[O-]	REAL300004525288	0	52	0.0	-82.69	372.54	7.57	-75.12
C[C@@H]1C[C@H](C(=O)N2CC[N@H+](C3CCOCC3)C[C@H]2C)O[C@H]1C(=O)[O-]	REAL300004525288	1	52	0.0	-84.67	374.02	7.91	-76.76
C[C@@H]1C[N@@H+](C2CCOCC2)CCN1C(=O)C(C)(C)CCC(=O)[O-]	REAL300004525289	0	53	0.0	-83.86	365.03	7.57	-76.29
C[C@@H]1C[N@H+](C2CCOCC2)CCN1C(=O)C(C)(C)CCC(=O)[O-]	REAL300004525289	1	53	0.0	-84.09	363.32	7.35	-76.74
C[C@@H]1C[N@@H+](C2CCOCC2)CCN1C(=O)C1=CC=C(CC(=O)[O-])C=C1	REAL300004525290	0	51	0.0	-75.57	375.31	8.93	-66.64
C[C@@H]1C[N@H+](C2CCOCC2)CCN1C(=O)C1=CC=C(CC(=O)[O-])C=C1	REAL300004525290	1	51	0.0	-70.25	373.53	8.73	-61.52
C[C@@H]1C[N@@H+](C2CCOCC2)CCN1C(=O)C1=CC=C(C=CC(=O)[O-])C=C1	REAL300004525291	0	52	0.0	-78.55	385.23	9.45	-69.10
C[C@@H]1C[N@H+](C2CCOCC2)CCN1C(=O)C1=CC=C(C=CC(=O)[O-])C=C1	REAL300004525291	1	52	0.0	-79.19	383.45	9.24	-69.95
C[C@@H]1C[N@@H+](C2CCOCC2)CCN1C(=O)C=CC1=CC(C(=O)[O-])=CO1	REAL300004525292	0	49	0.0	-78.29	373.20	7.97	-70.32
C[C@@H]1C[N@H+](C2CCOCC2)CCN1C(=O)C=CC1=CC(C(=O)[O-])=CO1	REAL300004525292	1	49	0.0	-78.56	371.41	7.81	-70.75
C[C@@H]1C[N@@H+](C2CCOCC2)CCN1C(=O)C1=CC=CC=C1CCC(=O)[O-]	REAL300004525293	0	54	0.0	-76.91	392.86	9.71	-67.20
C[C@@H]1C[N@H+](C2CCOCC2)CCN1C(=O)C1=CC=CC=C1CCC(=O)[O-]	REAL300004525293	1	54	0.0	-74.41	392.11	9.46	-64.95
C[C@@H]1C[N@@H+](C2CCOCC2)CCN1C(=O)COCC1=C(C(=O)[O-])N=CO1	REAL300004525294	0	51	0.0	-88.59	388.05	4.32	-84.27
C[C@@H]1C[N@H+](C2CCOCC2)CCN1C(=O)COCC1=C(C(=O)[O-])N=CO1	REAL300004525294	1	51	0.0	-85.65	386.23	3.98	-81.67
C[C@@H]1C[N@@H+](C2CCOCC2)CCN1C(=O)C=CC1=CC=C(C(=O)[O-])O1	REAL300004525295	0	49	0.0	-70.46	374.73	8.32	-62.14
C[C@@H]1C[N@H+](C2CCOCC2)CCN1C(=O)C=CC1=CC=C(C(=O)[O-])O1	REAL300004525295	1	49	0.0	-70.93	372.84	8.13	-62.80
C[C@@H]1C[N@@H+](C2CCOCC2)CCN1C(=O)[C@H]1CC[C@@H](C(=O)[O-])C1	REAL300004525296	0	51	0.0	-84.24	358.71	7.92	-76.32
C[C@@H]1C[N@H+](C2CCOCC2)CCN1C(=O)[C@H]1CC[C@@H](C(=O)[O-])C1	REAL300004525296	1	51	0.0	-85.76	356.86	7.71	-78.05
CC1=CC=C(C(=O)N2CC[N@H+](C3CCOCC3)C[C@H]2C)C=C1C(=O)[O-]	REAL300004525297	0	51	0.0	-62.71	373.08	8.77	-53.94
CC1=CC=C(C(=O)N2CC[N@@H+](C3CCOCC3)C[C@H]2C)C=C1C(=O)[O-]	REAL300004525297	1	51	0.0	-87.37	370.81	8.57	-78.80
C[C@@H]1C[N@@H+](C2CCOCC2)CCN1C(=O)C1=CN=CC(C(=O)[O-])=C1	REAL300004525298	0	47	0.0	-63.04	350.40	6.43	-56.61
C[C@@H]1C[N@H+](C2CCOCC2)CCN1C(=O)C1=CN=CC(C(=O)[O-])=C1	REAL300004525298	1	47	0.0	-78.66	346.50	6.06	-72.60
CC1=NC=C(C(=O)[O-])C=C1C(=O)N1CC[N@H+](C2CCOCC2)C[C@H]1C	REAL300004525299	0	50	0.0	-64.98	369.90	7.01	-57.97
CC1=NC=C(C(=O)[O-])C=C1C(=O)N1CC[N@@H+](C2CCOCC2)C[C@H]1C	REAL300004525299	1	50	0.0	-65.21	366.77	6.88	-58.33
C[C@@H]1C[N@@H+](C2CCOCC2)CCN1C(=O)CN1C=CC(C(=O)[O-])=N1	REAL300004525300	0	48	0.0	-97.63	361.29	6.67	-90.96
C[C@@H]1C[N@H+](C2CCOCC2)CCN1C(=O)CN1C=CC(C(=O)[O-])=N1	REAL300004525300	1	48	0.0	-101.12	359.59	6.49	-94.63
C[C@@H]1C[N@@H+](C2CCOCC2)CCN1C(=O)CCCN1C=CC(C(=O)[O-])=N1	REAL300004525301	0	54	0.0	-98.08	404.87	8.09	-89.99
C[C@@H]1C[N@H+](C2CCOCC2)CCN1C(=O)CCCN1C=CC(C(=O)[O-])=N1	REAL300004525301	1	54	0.0	-99.95	403.14	7.88	-92.07
C[C@@H]1C[N@@H+](C2CCOCC2)CCN1C(=O)[C@H]1CC[C@H]1C(=O)[O-]	REAL300004525302	0	48	0.0	-67.18	341.07	7.45	-59.73
C[C@@H]1C[N@H+](C2CCOCC2)CCN1C(=O)[C@H]1CC[C@H]1C(=O)[O-]	REAL300004525302	1	48	0.0	-52.04	339.45	7.09	-44.95
C[C@@H]1C[N@@H+](C2CCOCC2)CCN1C(=O)[C@H]1CC[C@@H](CCC(=O)[O-])O1	REAL300004525303	0	55	0.0	-88.52	394.96	8.30	-80.22
C[C@@H]1C[N@H+](C2CCOCC2)CCN1C(=O)[C@H]1CC[C@@H](CCC(=O)[O-])O1	REAL300004525303	1	55	0.0	-87.96	393.67	7.97	-79.99
C[C@@H]1C[N@@H+](C2CCOCC2)CCN1C(=O)CC[C@@H]1C[C@H](C(=O)[O-])CO1	REAL300004525304	0	55	0.0	-77.01	397.90	7.37	-69.64
C[C@@H]1C[N@H+](C2CCOCC2)CCN1C(=O)CC[C@@H]1C[C@H](C(=O)[O-])CO1	REAL300004525304	1	55	0.0	-79.09	396.29	7.17	-71.92
C[C@@H]1C[N@@H+](C2CCOCC2)CCN1C(=O)[C@H]1CC[C@H]1C(=O)[O-]	REAL300004525305	0	48	0.0	-67.18	341.07	7.45	-59.73
C[C@@H]1C[N@H+](C2CCOCC2)CCN1C(=O)[C@H]1CC[C@H]1C(=O)[O-]	REAL300004525305	1	48	0.0	-52.04	339.45	7.09	-44.95
CC1=C(C(=O)N2CC[N@H+](C3CCOCC3)C[C@H]2C)OC(C(=O)[O-])=C1	REAL300004525306	0	48	0.0	-60.20	356.15	7.52	-52.68
CC1=C(C(=O)N2CC[N@@H+](C3CCOCC3)C[C@H]2C)OC(C(=O)[O-])=C1	REAL300004525306	1	48	0.0	-61.54	354.61	7.46	-54.08
C[C@@H]1C[N@@H+](C2CCOCC2)CCN1C(=O)[C@@H]1C2C=CC(CC2)[C@@H]1C(=O)[O-]	REAL300004525307	0	56	0.0	-62.85	378.11	9.64	-53.21
C[C@@H]1C[N@H+](C2CCOCC2)CCN1C(=O)[C@@H]1C2C=CC(CC2)[C@@H]1C(=O)[O-]	REAL300004525307	1	56	0.0	-71.24	376.59	9.25	-61.99
CC(C)C(C(=O)[O-])C(=O)N1CC[N@@H+](C2CCOCC2)C[C@H]1C	REAL300004525308	0	50	0.0	-64.71	354.75	7.23	-57.48
CC(C)C(C(=O)[O-])C(=O)N1CC[N@H+](C2CCOCC2)C[C@H]1C	REAL300004525308	1	50	0.0	-56.51	346.71	7.33	-49.18
C[C@@H]1C[N@@H+](C2CCOCC2)CCN1C(=O)[C@H]1CCCC[C@H]1C(=O)[O-]	REAL300004525309	0	54	0.0	-72.99	364.64	8.50	-64.49
C[C@@H]1C[N@H+](C2CCOCC2)CCN1C(=O)[C@H]1CCCC[C@H]1C(=O)[O-]	REAL300004525309	1	54	0.0	-70.97	364.55	8.61	-62.36
C[C@@H]1CN(C2CCOCC2)CCN1C(=O)C[N@@H+]1CCCC(C(=O)[O-])C1	REAL300004525310	1	56	0.0	-46.90	383.62	6.17	-40.73
C[C@@H]1CN(C2CCOCC2)CCN1C(=O)C[N@H+]1CCCC(C(=O)[O-])C1	REAL300004525310	1	56	0.0	-48.30	392.60	6.39	-41.91
C[C@@H]1C[N@@H+](C2CCOCC2)CCN1C(=O)C1(C(=O)[O-])CC1C1=CC=CC=C1	REAL300004525311	0	55	0.0	-70.48	400.46	10.06	-60.42
C[C@@H]1C[N@H+](C2CCOCC2)CCN1C(=O)C1(C(=O)[O-])CC1C1=CC=CC=C1	REAL300004525311	1	55	0.0	-52.12	399.04	9.99	-42.13
C[C@@H]1C[N@@H+](C2CCOCC2)CCN1C(=O)C1=C(CC(=O)[O-])C2=CC=CC=C2N1	REAL300004525312	0	55	0.0	-72.93	406.40	9.40	-63.53
C[C@@H]1C[N@H+](C2CCOCC2)CCN1C(=O)C1=C(CC(=O)[O-])C2=CC=CC=C2N1	REAL300004525312	1	55	0.0	-87.45	405.40	9.20	-78.25
C[C@@H]1C[N@@H+](C2CCOCC2)CCN1C(=O)CN1C=C(C(=O)[O-])C2=CC=CC=C21	REAL300004525313	0	55	0.0	-98.00	413.29	10.62	-87.38
C[C@@H]1C[N@H+](C2CCOCC2)CCN1C(=O)CN1C=C(C(=O)[O-])C2=CC=CC=C21	REAL300004525313	1	55	0.0	-101.48	411.47	10.42	-91.06
C[C@@H]1C[N@@H+](C2CCOCC2)CCN1C(=O)C1CC2(CC2C(=O)[O-])C1	REAL300004525314	0	52	0.0	-66.06	377.21	8.87	-57.19
C[C@@H]1C[N@H+](C2CCOCC2)CCN1C(=O)C1CC2(CC2C(=O)[O-])C1	REAL300004525314	1	52	0.0	-64.34	375.21	8.63	-55.71
C[C@@H]1C[N@@H+](C2CCOCC2)CCN1C(=O)[C@H]1C[C@@H](C(=O)[O-])C1	REAL300004525315	0	48	0.0	-78.17	345.97	7.49	-70.68
C[C@@H]1C[N@H+](C2CCOCC2)CCN1C(=O)[C@H]1C[C@@H](C(=O)[O-])C1	REAL300004525315	1	48	0.0	-78.46	345.01	7.29	-71.17
CC(C)[C@@]1(C(=O)[O-])C[C@@H]1C(=O)N1CC[N@@H+](C2CCOCC2)C[C@H]1C	REAL300004525316	0	54	0.0	-86.04	382.13	9.33	-76.71
CC(C)[C@@]1(C(=O)[O-])C[C@@H]1C(=O)N1CC[N@H+](C2CCOCC2)C[C@H]1C	REAL300004525316	1	54	0.0	-78.24	389.28	8.75	-69.49
CC1=CC=C(C(=O)[O-])C=C1C(=O)N1CC[N@H+](C2CCOCC2)C[C@H]1C	REAL300004525317	0	51	0.0	-67.70	375.00	8.84	-58.86
CC1=CC=C(C(=O)[O-])C=C1C(=O)N1CC[N@@H+](C2CCOCC2)C[C@H]1C	REAL300004525317	1	51	0.0	-67.01	371.33	8.68	-58.33
C[C@@H]1C[N@@H+](C2CCOCC2)CCN1C(=O)C1CC(C)(C(=O)[O-])C1	REAL300004525318	0	51	0.0	-84.06	366.19	7.94	-76.12
C[C@@H]1C[N@H+](C2CCOCC2)CCN1C(=O)C1CC(C)(C(=O)[O-])C1	REAL300004525318	1	51	0.0	-80.66	363.09	7.75	-72.91
C[C@@H]1C[N@@H+](C2CCOCC2)CCN1C(=O)C1=C(C(=O)[O-])SC=C1	REAL300004525319	0	45	0.0	-73.15	344.24	8.19	-64.96
C[C@@H]1C[N@H+](C2CCOCC2)CCN1C(=O)C1=C(C(=O)[O-])SC=C1	REAL300004525319	1	45	0.0	-75.76	341.60	7.79	-67.97
C[C@@H]1C[N@@H+](C2CCOCC2)CCN1C(=O)C1=CC(C(=O)[O-])=NN1	REAL300004525320	0	45	0.0	-81.21	335.73	4.99	-76.22
C[C@@H]1C[N@H+](C2CCOCC2)CCN1C(=O)C1=CC(C(=O)[O-])=NN1	REAL300004525320	1	45	0.0	-82.52	333.62	4.83	-77.69
CC1=C(C(=O)[O-])C=NC=C1C(=O)N1CC[N@H+](C2CCOCC2)C[C@H]1C	REAL300004525321	0	50	0.0	-71.89	364.45	6.86	-65.03
CC1=C(C(=O)[O-])C=NC=C1C(=O)N1CC[N@@H+](C2CCOCC2)C[C@H]1C	REAL300004525321	1	50	0.0	-74.04	361.13	6.71	-67.33
CCCC(C(=O)[O-])C(=O)N1CC[N@@H+](C2CCOCC2)C[C@H]1C	REAL300004525322	0	50	0.0	-55.15	351.36	7.34	-47.81
CCCC(C(=O)[O-])C(=O)N1CC[N@H+](C2CCOCC2)C[C@H]1C	REAL300004525322	1	50	0.0	-55.09	352.10	7.49	-47.60
CC1=CC(C(=O)[O-])=CC=C1C(=O)N1CC[N@H+](C2CCOCC2)C[C@H]1C	REAL300004525323	0	51	0.0	-74.94	374.99	8.85	-66.09
CC1=CC(C(=O)[O-])=CC=C1C(=O)N1CC[N@@H+](C2CCOCC2)C[C@H]1C	REAL300004525323	1	51	0.0	-76.27	371.26	8.67	-67.60
C[C@@H]1C[N@@H+](C2CCOCC2)CCN1C(=O)C1=CC=C(C(=O)[O-])C=C1Cl	REAL300004525324	0	48	0.0	-72.83	369.70	8.69	-64.14
C[C@@H]1C[N@H+](C2CCOCC2)CCN1C(=O)C1=CC=C(C(=O)[O-])C=C1Cl	REAL300004525324	1	48	0.0	-76.17	363.61	8.44	-67.73
C[C@@H]1C[N@@H+](C2CCOCC2)CCN1C(=O)C1CC2(CC(C(=O)[O-])C2)C1	REAL300004525325	0	55	0.0	-80.85	395.78	9.38	-71.47
C[C@@H]1C[N@H+](C2CCOCC2)CCN1C(=O)C1CC2(CC(C(=O)[O-])C2)C1	REAL300004525325	1	55	0.0	-77.83	392.53	9.15	-68.68
COC1=CC(C(=O)[O-])=NC(C(=O)N2CC[N@@H+](C3CCOCC3)C[C@H]2C)=C1	REAL300004525326	0	51	0.0	-53.97	378.35	6.45	-47.52
COC1=CC(C(=O)[O-])=NC(C(=O)N2CC[N@H+](C3CCOCC3)C[C@H]2C)=C1	REAL300004525326	1	51	0.0	-53.60	380.16	6.60	-47.00
C[C@@H]1C[N@@H+](C2CCOCC2)CCN1C(=O)C1=CC=C(C(=O)[O-])N1C	REAL300004525327	0	49	0.0	-76.23	355.53	7.42	-68.81
C[C@@H]1C[N@H+](C2CCOCC2)CCN1C(=O)C1=CC=C(C(=O)[O-])N1C	REAL300004525327	1	49	0.0	-77.92	352.07	7.25	-70.67
C[C@@H]1C[N@@H+](C2CCOCC2)CCN1C(=O)C1(C(=O)[O-])CC=CC1	REAL300004525328	0	49	0.0	-56.77	341.43	7.43	-49.34
C[C@@H]1C[N@H+](C2CCOCC2)CCN1C(=O)C1(C(=O)[O-])CC=CC1	REAL300004525328	1	49	0.0	-59.68	342.12	7.37	-52.31
C[C@@H]1C[N@@H+](C2CCOCC2)CCN1C(=O)C1=CC=C(CCC(=O)[O-])C=C1	REAL300004525329	0	54	0.0	-76.51	396.71	9.74	-66.77
C[C@@H]1C[N@H+](C2CCOCC2)CCN1C(=O)C1=CC=C(CCC(=O)[O-])C=C1	REAL300004525329	1	54	0.0	-77.06	394.93	9.54	-67.52
CC1=NNC(C(=O)N2CC[N@H+](C3CCOCC3)C[C@H]2C)=C1C(=O)[O-]	REAL300004525330	0	48	0.0	-76.13	350.78	6.30	-69.83
CC1=NNC(C(=O)N2CC[N@@H+](C3CCOCC3)C[C@H]2C)=C1C(=O)[O-]	REAL300004525330	1	48	0.0	-77.46	348.75	5.96	-71.50
CC1=C(C(=O)[O-])C(C(=O)N2CC[N@H+](C3CCOCC3)C[C@H]2C)=NN1	REAL300004525330	1	48	0.0	-78.48	349.94	6.72	-71.76
CC1=C(C(=O)[O-])C(C(=O)N2CC[N@@H+](C3CCOCC3)C[C@H]2C)=NN1	REAL300004525330	1	48	0.0	-78.36	348.38	6.38	-71.98
C[C@@H]1C[N@@H+](C2CCOCC2)CCN1C(=O)CC1(CC(=O)[O-])CC1	REAL300004525331	0	51	0.0	-69.52	367.71	8.26	-61.26
C[C@@H]1C[N@H+](C2CCOCC2)CCN1C(=O)CC1(CC(=O)[O-])CC1	REAL300004525331	1	51	0.0	-65.87	365.60	8.08	-57.79
C[C@@H]1C[N@@H+](C2CCOCC2)CCN1C(=O)C1CC2(C1)C(C(=O)[O-])C2(F)F	REAL300004525332	0	52	0.0	-75.64	388.46	8.98	-66.66
C[C@@H]1C[N@H+](C2CCOCC2)CCN1C(=O)C1CC2(C1)C(C(=O)[O-])C2(F)F	REAL300004525332	1	52	0.0	-63.70	389.19	8.90	-54.80
C[C@@H]1C[N@@H+](C2CCOCC2)CCN1C(=O)C1=CSC(C(=O)[O-])=N1	REAL300004525333	0	44	0.0	-54.64	342.01	6.20	-48.44
C[C@@H]1C[N@H+](C2CCOCC2)CCN1C(=O)C1=CSC(C(=O)[O-])=N1	REAL300004525333	1	44	0.0	-54.58	340.10	6.02	-48.56
COC(C(=O)[O-])C(=O)N1CC[N@@H+](C2CCOCC2)C[C@H]1C	REAL300004525334	0	45	0.0	-58.94	323.18	5.49	-53.45
COC(C(=O)[O-])C(=O)N1CC[N@H+](C2CCOCC2)C[C@H]1C	REAL300004525334	1	45	0.0	-60.10	325.36	5.86	-54.24
C[C@@H]1C[N@@H+](C2CCOCC2)CCN1C(=O)[C@@]1(C)C[C@H]1C(=O)[O-]	REAL300004525335	0	48	0.0	-62.59	344.12	7.24	-55.35
C[C@@H]1C[N@H+](C2CCOCC2)CCN1C(=O)[C@@]1(C)C[C@H]1C(=O)[O-]	REAL300004525335	1	48	0.0	-83.90	344.83	7.27	-76.63
CC1=C(C(=O)N2CC[N@H+](C3CCOCC3)C[C@H]2C)C=C(C(=O)[O-])S1	REAL300004525336	0	48	0.0	-65.61	366.09	8.06	-57.55
CC1=C(C(=O)N2CC[N@@H+](C3CCOCC3)C[C@H]2C)C=C(C(=O)[O-])S1	REAL300004525336	1	48	0.0	-65.19	361.70	7.85	-57.34
C[C@@H]1C[N@@H+](C2CCOCC2)CCN1C(=O)C1=CC2=C(SC(C(=O)[O-])=C2)S1	REAL300004525337	1	48	0.0	-80.37	382.07	8.70	-71.67
C[C@@H]1C[N@H+](C2CCOCC2)CCN1C(=O)C1=CC2=C(SC(C(=O)[O-])=C2)S1	REAL300004525337	1	48	0.0	-81.65	379.95	8.53	-73.12
COC1=CC(C(=O)[O-])=C(Cl)C(C(=O)N2CC[N@@H+](C3CCOCC3)C[C@H]2C)=C1	REAL300004525338	0	52	0.0	-78.97	390.02	7.63	-71.34
COC1=CC(C(=O)[O-])=C(Cl)C(C(=O)N2CC[N@H+](C3CCOCC3)C[C@H]2C)=C1	REAL300004525338	1	52	0.0	-75.52	394.78	7.86	-67.66
CC1=C(C(=O)[O-])C=CC(F)=C1C(=O)N1CC[N@H+](C2CCOCC2)C[C@H]1C	REAL300004525339	0	51	0.0	-69.48	383.56	8.95	-60.53
CC1=C(C(=O)[O-])C=CC(F)=C1C(=O)N1CC[N@@H+](C2CCOCC2)C[C@H]1C	REAL300004525339	1	51	0.0	-69.99	381.97	8.72	-61.27
C[C@@H]1C[N@@H+](C2CCOCC2)CCN1C(=O)C1=CC2=C(C(=O)[O-])C=CC=C2S1	REAL300004525340	0	51	0.0	-82.80	388.31	9.47	-73.33
C[C@@H]1C[N@H+](C2CCOCC2)CCN1C(=O)C1=CC2=C(C(=O)[O-])C=CC=C2S1	REAL300004525340	1	51	0.0	-88.47	384.94	9.21	-79.26
C[C@@H]1C[N@@H+](C2CCOCC2)CCN1C(=O)CCC1=CC=CN=C1C(=O)[O-]	REAL300004525341	0	53	0.0	-72.03	388.82	8.03	-64.00
C[C@@H]1C[N@H+](C2CCOCC2)CCN1C(=O)CCC1=CC=CN=C1C(=O)[O-]	REAL300004525341	1	53	0.0	-70.04	386.15	7.83	-62.21
C[C@@H]1C[N@@H+](C2CCOCC2)CCN1C(=O)C12CC(C(=O)[O-])(C1)CO2	REAL300004525342	0	50	0.0	-70.08	362.90	6.37	-63.71
C[C@@H]1C[N@H+](C2CCOCC2)CCN1C(=O)C12CC(C(=O)[O-])(C1)CO2	REAL300004525342	1	50	0.0	-70.74	361.11	6.20	-64.54
C[C@@H]1C[N@@H+](C2CCOCC2)CCN1C(=O)/C=C/C1=CC=C(C(=O)[O-])C=C1	REAL300004525343	0	52	0.0	-82.16	388.71	9.74	-72.42
C[C@@H]1C[N@H+](C2CCOCC2)CCN1C(=O)/C=C/C1=CC=C(C(=O)[O-])C=C1	REAL300004525343	1	52	0.0	-82.64	386.80	9.52	-73.12
CC1CC1(C(=O)[O-])C(=O)N1CC[N@@H+](C2CCOCC2)C[C@H]1C	REAL300004525344	0	48	0.0	-66.40	344.43	7.18	-59.22
CC1CC1(C(=O)[O-])C(=O)N1CC[N@H+](C2CCOCC2)C[C@H]1C	REAL300004525344	1	48	0.0	-58.85	342.58	7.34	-51.51
C[C@@H]1C[N@@H+](C2CCOCC2)CCN1C(=O)C1(C(=O)[O-])CC2(CCC2)C1	REAL300004525345	0	55	0.0	-53.64	387.21	8.94	-44.70
C[C@@H]1C[N@H+](C2CCOCC2)CCN1C(=O)C1(C(=O)[O-])CC2(CCC2)C1	REAL300004525345	1	55	0.0	-54.49	378.85	8.68	-45.81
C[C@@H]1C[N@@H+](C2CCOCC2)CCN1C(=O)C1=C(C(=O)[O-])C=NN1C	REAL300004525346	0	48	0.0	-67.50	361.84	5.87	-61.63
C[C@@H]1C[N@H+](C2CCOCC2)CCN1C(=O)C1=C(C(=O)[O-])C=NN1C	REAL300004525346	1	48	0.0	-67.32	360.23	5.69	-61.63
C[C@@H]1C[N@@H+](C2CCOCC2)CCN1C(=O)C1=CC2=C(N1)C(C(=O)[O-])=CS2	REAL300004525347	0	49	0.0	-64.59	377.09	7.75	-56.84
C[C@@H]1C[N@H+](C2CCOCC2)CCN1C(=O)C1=CC2=C(N1)C(C(=O)[O-])=CS2	REAL300004525347	1	49	0.0	-65.28	375.61	7.53	-57.75
C[C@@H]1C[N@@H+](C2CCOCC2)CCN1C(=O)C1=CC2=C(C=C(C(=O)[O-])S2)N1	REAL300004525348	0	49	0.0	-78.67	377.35	7.89	-70.78
C[C@@H]1C[N@H+](C2CCOCC2)CCN1C(=O)C1=CC2=C(C=C(C(=O)[O-])S2)N1	REAL300004525348	1	49	0.0	-79.87	375.48	7.69	-72.18
C[C@@H]1C[N@@H+](C2CCOCC2)CCN1C(=O)C1=CC2=C(N1)C(C(=O)[O-])=CO2	REAL300004525349	0	49	0.0	-66.77	368.42	6.89	-59.88
C[C@@H]1C[N@H+](C2CCOCC2)CCN1C(=O)C1=CC2=C(N1)C(C(=O)[O-])=CO2	REAL300004525349	1	49	0.0	-67.61	366.94	6.67	-60.94
CC1=C(C(=O)[O-])C=CC=C1C(=O)N1CC[N@H+](C2CCOCC2)C[C@H]1C	REAL300004525350	0	51	0.0	-79.41	367.78	8.69	-70.72
CC1=C(C(=O)[O-])C=CC=C1C(=O)N1CC[N@@H+](C2CCOCC2)C[C@H]1C	REAL300004525350	1	51	0.0	-78.95	365.89	8.52	-70.43
C[C@@H]1C[N@@H+](C2CCOCC2)CCN1C(=O)C=CC1=CC=C(C(=O)[O-])N=C1	REAL300004525351	0	51	0.0	-82.66	384.42	7.96	-74.70
C[C@@H]1C[N@H+](C2CCOCC2)CCN1C(=O)C=CC1=CC=C(C(=O)[O-])N=C1	REAL300004525351	1	51	0.0	-83.09	382.58	7.74	-75.35
C=C1CCC1(C(=O)[O-])C(=O)N1CC[N@H+](C2CCOCC2)C[C@H]1C	REAL300004525352	0	49	0.0	-52.81	351.67	7.58	-45.23
C=C1CCC1(C(=O)[O-])C(=O)N1CC[N@@H+](C2CCOCC2)C[C@H]1C	REAL300004525352	1	49	0.0	-51.79	350.23	7.45	-44.34
C[C@@H]1C[N@@H+](C2CCOCC2)CCN1C(=O)C1=CC(C(=O)[O-])=CS1	REAL300004525353	0	45	0.0	-82.93	345.30	7.16	-75.77
C[C@@H]1C[N@H+](C2CCOCC2)CCN1C(=O)C1=CC(C(=O)[O-])=CS1	REAL300004525353	1	45	0.0	-84.75	342.99	6.95	-77.80
C[C@@H]1C[N@@H+](C2CCOCC2)CCN1C(=O)[C@@H]1[C@H]2CC[C@H](O2)[C@@H]1C(=O)[O-]	REAL300004525354	0	53	0.0	-62.04	371.63	6.73	-55.31
C[C@@H]1C[N@H+](C2CCOCC2)CCN1C(=O)[C@@H]1[C@H]2CC[C@H](O2)[C@@H]1C(=O)[O-]	REAL300004525354	1	53	0.0	-68.93	372.41	6.63	-62.30
C[C@@H]1C[N@@H+](C2CCOCC2)CCN1C(=O)C1=CC=CC2=C(C(=O)[O-])C=CC=C12	REAL300004525355	0	54	0.0	-80.01	393.84	10.29	-69.72
C[C@@H]1C[N@H+](C2CCOCC2)CCN1C(=O)C1=CC=CC2=C(C(=O)[O-])C=CC=C12	REAL300004525355	1	54	0.0	-81.55	392.03	10.10	-71.45
CC(C)[C@]1(C(=O)N2CC[N@@H+](C3CCOCC3)C[C@H]2C)C[C@H]1C(=O)[O-]	REAL300004525356	0	54	0.0	-83.43	373.36	8.21	-75.22
CC(C)[C@]1(C(=O)N2CC[N@H+](C3CCOCC3)C[C@H]2C)C[C@H]1C(=O)[O-]	REAL300004525356	1	54	0.0	-78.48	378.18	8.55	-69.93
CC1=CC(C(=O)[O-])=CC=C1CC(=O)N1CC[N@H+](C2CCOCC2)C[C@H]1C	REAL300004525357	0	54	0.0	-92.74	396.67	9.69	-83.05
CC1=CC(C(=O)[O-])=CC=C1CC(=O)N1CC[N@@H+](C2CCOCC2)C[C@H]1C	REAL300004525357	1	54	0.0	-94.21	395.21	9.53	-84.68
C[C@@H]1C[N@@H+](C2CCOCC2)CCN1C(=O)CC1=CC(C(=O)[O-])=CS1	REAL300004525358	0	48	0.0	-88.54	371.42	8.39	-80.15
C[C@@H]1C[N@H+](C2CCOCC2)CCN1C(=O)CC1=CC(C(=O)[O-])=CS1	REAL300004525358	1	48	0.0	-86.04	369.58	8.17	-77.87
C[C@@H]1C[N@@H+](C2CCOCC2)CCN1C(=O)CC1=CC=C(C(=O)[O-])C(F)=C1	REAL300004525359	0	51	0.0	-94.13	384.47	9.25	-84.88
C[C@@H]1C[N@H+](C2CCOCC2)CCN1C(=O)CC1=CC=C(C(=O)[O-])C(F)=C1	REAL300004525359	1	51	0.0	-94.26	382.57	9.05	-85.21
C[C@@H]1C[N@@H+](C2CCOCC2)CCN1C(=O)[C@H]1[C@@H](C(=O)[O-])C1(C)C	REAL300004525360	0	51	0.0	-64.36	361.36	8.06	-56.30
C[C@@H]1C[N@H+](C2CCOCC2)CCN1C(=O)[C@H]1[C@@H](C(=O)[O-])C1(C)C	REAL300004525360	1	51	0.0	-72.56	359.11	7.84	-64.72
C[C@@H]1C[N@@H+](C2CCOCC2)CCN1C(=O)C1=C2CCCCC2=C(C(=O)[O-])S1	REAL300004525361	0	55	0.0	-71.14	403.89	9.76	-61.38
C[C@@H]1C[N@H+](C2CCOCC2)CCN1C(=O)C1=C2CCCCC2=C(C(=O)[O-])S1	REAL300004525361	1	55	0.0	-71.55	403.52	9.56	-61.99
C[C@@H]1C[N@@H+](C2CCOCC2)CCN1C(=O)C12CCC(C(=O)[O-])(CC1)CC2	REAL300004525362	0	58	0.0	-80.21	390.20	8.86	-71.35
C[C@@H]1C[N@H+](C2CCOCC2)CCN1C(=O)C12CCC(C(=O)[O-])(CC1)CC2	REAL300004525362	1	58	0.0	-80.86	388.42	8.70	-72.16
O=C([O-])C1=CC=C(CCC(=O)N2CC[NH+](C3CCOC3)CC2)C=C1	REAL300004525392	1	48	0.0	-82.62	364.17	8.37	-74.25
O=C([O-])C1=CC=C(C=CC(=O)N2CC[NH+](C3CCOC3)CC2)C=C1	REAL300004525394	1	46	0.0	-82.79	355.95	8.32	-74.47
O=C([O-])C1=CC=CC=C1CCC(=O)N1CC[NH+](C2CCOC2)CC1	REAL300004525400	1	48	0.0	-67.19	360.02	8.40	-58.79
O=C([O-])C1=CC=CC(CC(=O)N2CC[NH+](C3CCOC3)CC2)=C1	REAL300004525402	1	45	0.0	-88.31	342.78	7.55	-80.76
O=C([O-])C1=CC=C(CC(=O)N2CC[NH+](C3CCOC3)CC2)C=C1	REAL300004525410	1	45	0.0	-91.65	347.22	7.85	-83.80
O=C([O-])C1CCC(CC(=O)N2CC[NH+](C3CCOC3)CC2)CC1	REAL300004525420	1	51	0.0	-67.79	360.34	7.88	-59.91
O=C([O-])C1=CC=C2CCCC(CC(=O)N3CC[NH+](C4CCOC4)CC3)C2=C1	REAL300004525425	1	55	0.0	-74.93	401.33	10.05	-64.88
O=C([O-])CSCCC(=O)N1CC[NH+](C2CCOC2)CC1	REAL300004525433	1	42	0.0	-75.31	327.93	6.08	-69.23
O=C([O-])C1=COC(C=CC(=O)N2CC[NH+](C3CCOC3)CC2)=C1	REAL300004525439	1	43	0.0	-79.40	335.83	6.26	-73.14
O=C([O-])C1=CC=C(C=CC(=O)N2CC[NH+](C3CCOC3)CC2)O1	REAL300004525442	1	43	0.0	-73.21	337.41	6.62	-66.59
O=C([O-])C1=NN(CCCC(=O)N2CC[NH+](C3CCOC3)CC2)C=C1	REAL300004525447	1	48	0.0	-100.26	372.24	6.71	-93.55
O=C([O-])[C@@H]1CO[C@H](CCC(=O)N2CC[NH+](C3CCOC3)CC2)C1	REAL300004525449	1	49	0.0	-78.54	366.23	6.01	-72.53
O=C([O-])C1CCC[N@H+](CC(=O)N2CCN(C3CCOC3)CC2)C1	REAL300004525453	0	50	0.0	-45.31	351.13	4.51	-40.80
O=C([O-])C1CCC[N@@H+](CC(=O)N2CCN(C3CCOC3)CC2)C1	REAL300004525453	1	50	0.0	-48.44	363.63	5.23	-43.21
O=C([O-])C1=NC=CC=C1CCC(=O)N1CC[NH+](C2CCOC2)CC1	REAL300004525476	1	47	0.0	-78.61	356.11	6.62	-71.99
O=C([O-])C1=CC=C(/C=C/C(=O)N2CC[NH+](C3CCOC3)CC2)C=C1	REAL300004525478	1	46	0.0	-82.74	355.98	8.32	-74.42
O=C([O-])C1=CC=C(C=CC(=O)N2CC[NH+](C3CCOC3)CC2)C=N1	REAL300004525485	1	45	0.0	-83.23	351.77	6.54	-76.69
CC1=CC(C(=O)[O-])=CC=C1CC(=O)N1CC[NH+](C2CCOC2)CC1	REAL300004525490	1	48	0.0	-92.67	363.94	8.29	-84.38
O=C([O-])C1=CC=C(CC(=O)N2CC[NH+](C3CCOC3)CC2)C=C1F	REAL300004525492	1	45	0.0	-94.04	351.74	7.86	-86.18
CCC1=NSC(N2CCN(C(=O)C[N@@H+]3CCCC(C(=O)[O-])C3)CC2)=N1	REAL300004525574	0	50	0.0	-53.39	390.56	7.39	-46.00
CCC1=NSC(N2CCN(C(=O)C[N@H+]3CCCC(C(=O)[O-])C3)CC2)=N1	REAL300004525574	1	50	0.0	-50.50	383.05	6.94	-43.56
O=C([O-])C1CCC[N@H+](CC(=O)NCC2=CC=C3CCCCC3=N2)C1	REAL300004525700	0	49	0.0	-49.06	374.63	8.02	-41.04
O=C([O-])C1CCC[N@@H+](CC(=O)NCC2=CC=C3CCCCC3=N2)C1	REAL300004525700	1	49	0.0	-46.67	368.43	8.00	-38.67
O=C([O-])C1CCC[N@@H+](CC(=O)N2CC3CCC(O)CC3C2)C1	REAL300004525790	0	48	0.0	-47.02	352.03	5.83	-41.19
O=C([O-])C1CCC[N@H+](CC(=O)N2CC3CCC(O)CC3C2)C1	REAL300004525790	1	48	0.0	-47.57	351.08	5.82	-41.75
CC1CC(N(C)C(=O)C2=CC=CC(OCC(=O)[O-])=C2)CC[N@@H+]1C	REAL300004525822	0	47	0.0	-80.31	348.56	8.52	-71.79
CC1CC(N(C)C(=O)C2=CC=CC(OCC(=O)[O-])=C2)CC[N@H+]1C	REAL300004525822	1	47	0.0	-69.35	348.36	8.56	-60.79
CC(SC1=CC=CC=C1C(=O)N(C)C1CC[N@H+](C)C(C)C1)C(=O)[O-]	REAL300004525823	0	50	0.0	-78.92	381.45	10.38	-68.54
CC(SC1=CC=CC=C1C(=O)N(C)C1CC[N@@H+](C)C(C)C1)C(=O)[O-]	REAL300004525823	1	50	0.0	-79.54	374.13	9.99	-69.55
CCOC1=CC(C(=O)N(C)C2CC[N@H+](C)C(C)C2)=CC=C1OCC(=O)[O-]	REAL300004525824	0	54	0.0	-81.75	399.58	9.21	-72.54
CCOC1=CC(C(=O)N(C)C2CC[N@@H+](C)C(C)C2)=CC=C1OCC(=O)[O-]	REAL300004525824	1	54	0.0	-82.11	397.72	9.24	-72.87
CC1CC(N(C)C(=O)CCC2=CC=C(C(=O)[O-])C=C2)CC[N@@H+]1C	REAL300004525825	0	49	0.0	-79.59	365.31	10.16	-69.43
CC1CC(N(C)C(=O)CCC2=CC=C(C(=O)[O-])C=C2)CC[N@H+]1C	REAL300004525825	1	49	0.0	-78.63	372.39	10.48	-68.15
CC1CC(N(C)C(=O)C=CC2=CC=C(C(=O)[O-])C=C2)CC[N@@H+]1C	REAL300004525826	0	47	0.0	-79.13	352.74	9.78	-69.35
CC1CC(N(C)C(=O)C=CC2=CC=C(C(=O)[O-])C=C2)CC[N@H+]1C	REAL300004525826	1	47	0.0	-79.73	352.93	9.85	-69.88
CC1CC(N(C)C(=O)CNS(=O)(=O)C2=CC=C(C(=O)[O-])C=C2)CC[N@@H+]1C	REAL300004525827	0	51	0.0	-77.76	398.00	5.03	-72.73
CC1CC(N(C)C(=O)CNS(=O)(=O)C2=CC=C(C(=O)[O-])C=C2)CC[N@H+]1C	REAL300004525827	1	51	0.0	-77.84	397.95	5.01	-72.83
CC1CC(N(C)C(=O)C2=CC(C(=O)[O-])=CC([N+](=O)[O-])=C2)CC[N@@H+]1C	REAL300004525828	0	45	0.0	-76.72	344.38	8.96	-67.76
CC1CC(N(C)C(=O)C2=CC(C(=O)[O-])=CC([N+](=O)[O-])=C2)CC[N@H+]1C	REAL300004525828	1	45	0.0	-75.01	345.63	8.91	-66.10
CC1CC(N(C)C(=O)C2=CC(C(=O)[O-])=CC([N+](=O)[O-])=C2)CC[N@@H+]1C	REAL300004525829	0	45	0.0	-76.72	344.38	8.96	-67.76
CC1CC(N(C)C(=O)C2=CC(C(=O)[O-])=CC([N+](=O)[O-])=C2)CC[N@H+]1C	REAL300004525829	1	45	0.0	-75.01	345.63	8.91	-66.10
CC1=C(C(=O)[O-])C=NN1C1=CC=C(C(=O)N(C)C2CC[N@H+](C)C(C)C2)C=C1	REAL300004525830	0	53	0.0	-79.60	392.46	9.79	-69.81
CC1=C(C(=O)[O-])C=NN1C1=CC=C(C(=O)N(C)C2CC[N@@H+](C)C(C)C2)C=C1	REAL300004525830	1	53	0.0	-79.07	399.73	10.20	-68.87
CC1CC(N(C)C(=O)C2=CC(C(=O)[O-])=NN2C2=CC=CC=C2)CC[N@@H+]1C	REAL300004525831	0	50	0.0	-75.37	368.28	9.64	-65.73
CC1CC(N(C)C(=O)C2=CC(C(=O)[O-])=NN2C2=CC=CC=C2)CC[N@H+]1C	REAL300004525831	1	50	0.0	-79.54	372.13	9.28	-70.26
CC1CC(N(C)C(=O)CCC2=CC=CC=C2C(=O)[O-])CC[N@@H+]1C	REAL300004525832	0	49	0.0	-74.45	356.70	9.89	-64.56
CC1CC(N(C)C(=O)CCC2=CC=CC=C2C(=O)[O-])CC[N@H+]1C	REAL300004525832	1	49	0.0	-73.85	356.34	9.88	-63.97
CC1=CC(C(=O)N(C)C2CC[N@H+](C)C(C)C2)=CC(C)=C1OCC(=O)[O-]	REAL300004525833	0	53	0.0	-78.71	390.15	10.02	-68.69
CC1=CC(C(=O)N(C)C2CC[N@@H+](C)C(C)C2)=CC(C)=C1OCC(=O)[O-]	REAL300004525833	1	53	0.0	-79.18	390.70	10.10	-69.08
CC1CC(N(C)C(=O)CC2=CC=CC(C(=O)[O-])=C2)CC[N@@H+]1C	REAL300004525834	0	46	0.0	-82.56	343.71	9.26	-73.30
CC1CC(N(C)C(=O)CC2=CC=CC(C(=O)[O-])=C2)CC[N@H+]1C	REAL300004525834	1	46	0.0	-84.05	343.92	9.34	-74.71
CC1CC(N(C)C(=O)C2=CC=C(C(=O)[O-])C=C2F)CC[N@@H+]1C	REAL300004525835	0	43	0.0	-75.65	324.49	8.39	-67.26
CC1CC(N(C)C(=O)C2=CC=C(C(=O)[O-])C=C2F)CC[N@H+]1C	REAL300004525835	1	43	0.0	-75.81	324.25	8.37	-67.44
CC1CC(N(C)C(=O)CC2=CC=C(C(=O)[O-])C=C2)CC[N@@H+]1C	REAL300004525836	0	46	0.0	-84.83	343.71	9.28	-75.55
CC1CC(N(C)C(=O)CC2=CC=C(C(=O)[O-])C=C2)CC[N@H+]1C	REAL300004525836	1	46	0.0	-84.24	351.00	9.67	-74.57
CC1=NC(C(=O)N(C)C2CC[N@H+](C)C(C)C2)=CC=C1C(=O)[O-]	REAL300004525837	0	45	0.0	-68.52	330.33	8.01	-60.51
CC1=NC(C(=O)N(C)C2CC[N@@H+](C)C(C)C2)=CC=C1C(=O)[O-]	REAL300004525837	1	45	0.0	-68.45	330.15	8.06	-60.39
CC1CC(N(C)C(=O)C2=CC(Br)=CC(C(=O)[O-])=C2)CC[N@@H+]1C	REAL300004525838	0	43	0.0	-78.98	337.52	8.89	-70.09
CC1CC(N(C)C(=O)C2=CC(Br)=CC(C(=O)[O-])=C2)CC[N@H+]1C	REAL300004525838	1	43	0.0	-65.57	338.60	8.89	-56.68
CC1CC(N(C)C(=O)C2=CC=CC(CC(=O)[O-])=C2)CC[N@@H+]1C	REAL300004525839	0	46	0.0	-79.80	339.66	9.01	-70.79
CC1CC(N(C)C(=O)C2=CC=CC(CC(=O)[O-])=C2)CC[N@H+]1C	REAL300004525839	1	46	0.0	-81.20	339.46	9.05	-72.15
CC1CC(N(C)C(=O)C2=CC=CC=C2C2=CC=CC=C2C(=O)[O-])CC[N@@H+]1C	REAL300004525840	0	53	0.0	-82.65	383.04	12.43	-70.22
CC1CC(N(C)C(=O)C2=CC=CC=C2C2=CC=CC=C2C(=O)[O-])CC[N@H+]1C	REAL300004525840	1	53	0.0	-79.38	380.03	12.08	-67.30
CC1=COC(CC(=O)[O-])=C1C(=O)N(C)C1CC[N@H+](C)C(C)C1	REAL300004525841	0	46	0.0	-78.91	348.94	8.19	-70.72
CC1=COC(CC(=O)[O-])=C1C(=O)N(C)C1CC[N@@H+](C)C(C)C1	REAL300004525841	1	46	0.0	-79.39	349.02	8.18	-71.21
CC1CC(N(C)C(=O)CC2CCC(C(=O)[O-])CC2)CC[N@@H+]1C	REAL300004525842	0	52	0.0	-70.92	355.49	9.27	-61.65
CC1CC(N(C)C(=O)CC2CCC(C(=O)[O-])CC2)CC[N@H+]1C	REAL300004525842	1	52	0.0	-70.36	362.79	9.67	-60.69
CC1CC(N(C)C(=O)C23CCC(C(=O)[O-])(CC2)C3)CC[N@@H+]1C	REAL300004525843	0	50	0.0	-82.71	351.77	9.05	-73.66
CC1CC(N(C)C(=O)C23CCC(C(=O)[O-])(CC2)C3)CC[N@H+]1C	REAL300004525843	1	50	0.0	-83.14	340.46	9.00	-74.14
CC1CC(N(C)C(=O)C23CCC(C(=O)[O-])(CC2)CC3)CC[N@@H+]1C	REAL300004525844	0	53	0.0	-77.16	349.26	9.27	-67.89
CC1CC(N(C)C(=O)C23CCC(C(=O)[O-])(CC2)CC3)CC[N@H+]1C	REAL300004525844	1	53	0.0	-76.56	351.16	8.79	-67.77
CC1CC(N(C)C(=O)C2=CC=NC3=C(C(=O)[O-])C=NN32)CC[N@@H+]1C	REAL300004525845	0	45	0.0	-91.01	347.69	7.35	-83.66
CC1CC(N(C)C(=O)C2=CC=NC3=C(C(=O)[O-])C=NN32)CC[N@H+]1C	REAL300004525845	1	45	0.0	-90.80	347.91	7.29	-83.51
CC1CC(N(C)C(=O)C2=C(CC(=O)[O-])C3=CC=CC=C3N2)CC[N@@H+]1C	REAL300004525846	0	50	0.0	-82.70	367.63	9.62	-73.08
CC1CC(N(C)C(=O)C2=C(CC(=O)[O-])C3=CC=CC=C3N2)CC[N@H+]1C	REAL300004525846	1	50	0.0	-77.94	374.67	8.91	-69.03
CC1CC(N(C)C(=O)CC2CCCC3=CC=C(C(=O)[O-])C=C32)CC[N@@H+]1C	REAL300004525847	0	56	0.0	-74.27	398.04	11.50	-62.77
CC1CC(N(C)C(=O)CC2CCCC3=CC=C(C(=O)[O-])C=C32)CC[N@H+]1C	REAL300004525847	1	56	0.0	-74.27	398.01	11.49	-62.78
CC1CC(N(C)C(=O)C2=CC=C(C=CC(=O)[O-])O2)CC[N@@H+]1C	REAL300004525848	0	44	0.0	-69.42	336.19	8.35	-61.07
CC1CC(N(C)C(=O)C2=CC=C(C=CC(=O)[O-])O2)CC[N@H+]1C	REAL300004525848	1	44	0.0	-69.14	335.90	8.27	-60.87
CC1CC(N(C)C(=O)C2(C(=O)[O-])CC3(CCC3)C2)CC[N@@H+]1C	REAL300004525849	0	50	0.0	-51.24	339.94	9.05	-42.19
CC1CC(N(C)C(=O)C2(C(=O)[O-])CC3(CCC3)C2)CC[N@H+]1C	REAL300004525849	1	50	0.0	-60.53	343.16	8.93	-51.60
CC1CC(N(C)C(=O)C2=CC=C(OCC(=O)[O-])C=C2)CC[N@@H+]1C	REAL300004525850	0	47	0.0	-75.30	348.51	8.51	-66.79
CC1CC(N(C)C(=O)C2=CC=C(OCC(=O)[O-])C=C2)CC[N@H+]1C	REAL300004525850	1	47	0.0	-76.32	347.58	8.57	-67.75
CC1CC(N(C)C(=O)C2CC(C(=O)[O-])=NN2C2=CC=CC=C2)CC[N@@H+]1C	REAL300004525851	0	52	0.0	-75.02	382.38	9.40	-65.62
CC1CC(N(C)C(=O)C2CC(C(=O)[O-])=NN2C2=CC=CC=C2)CC[N@H+]1C	REAL300004525851	1	52	0.0	-84.46	386.11	9.17	-75.29
CC1CC(N(C)C(=O)C2=CC=C(CC(=O)[O-])C=C2)CC[N@@H+]1C	REAL300004525852	0	46	0.0	-74.94	339.65	9.02	-65.92
CC1CC(N(C)C(=O)C2=CC=C(CC(=O)[O-])C=C2)CC[N@H+]1C	REAL300004525852	1	46	0.0	-75.47	338.73	9.06	-66.41
CC1CC(N(C)C(=O)C2=CC=C(C=CC(=O)[O-])C=C2)CC[N@@H+]1C	REAL300004525853	0	47	0.0	-78.10	348.29	9.61	-68.49
CC1CC(N(C)C(=O)C2=CC=C(C=CC(=O)[O-])C=C2)CC[N@H+]1C	REAL300004525853	1	47	0.0	-77.99	348.26	9.57	-68.42
CC1CC(N(C)C(=O)C=CC2=CC(C(=O)[O-])=CO2)CC[N@@H+]1C	REAL300004525854	0	44	0.0	-76.01	337.24	8.02	-67.99
CC1CC(N(C)C(=O)C=CC2=CC(C(=O)[O-])=CO2)CC[N@H+]1C	REAL300004525854	1	44	0.0	-72.93	333.69	8.34	-64.59
CC1CC(N(C)C(=O)C2=CC=CC=C2CCC(=O)[O-])CC[N@@H+]1C	REAL300004525855	0	49	0.0	-75.19	364.04	10.08	-65.11
CC1CC(N(C)C(=O)C2=CC=CC=C2CCC(=O)[O-])CC[N@H+]1C	REAL300004525855	1	49	0.0	-76.75	355.99	9.74	-67.01
CC1CC(N(C)C(=O)COCC2=C(C(=O)[O-])N=CO2)CC[N@@H+]1C	REAL300004525856	0	46	0.0	-86.06	352.06	4.42	-81.64
CC1CC(N(C)C(=O)COCC2=C(C(=O)[O-])N=CO2)CC[N@H+]1C	REAL300004525856	1	46	0.0	-85.81	352.00	4.42	-81.39
CC1CC(N(C)C(=O)C=CC2=CC=C(C(=O)[O-])O2)CC[N@@H+]1C	REAL300004525857	0	44	0.0	-72.53	338.82	8.38	-64.15
CC1CC(N(C)C(=O)C=CC2=CC=C(C(=O)[O-])O2)CC[N@H+]1C	REAL300004525857	1	44	0.0	-72.99	339.02	8.47	-64.52
CC1=CC=C(C(=O)N(C)C2CC[N@H+](C)C(C)C2)C=C1C(=O)[O-]	REAL300004525858	0	46	0.0	-85.81	336.91	8.90	-76.91
CC1=CC=C(C(=O)N(C)C2CC[N@@H+](C)C(C)C2)C=C1C(=O)[O-]	REAL300004525858	1	46	0.0	-83.68	333.97	8.84	-74.84
CC1=NC=C(C(=O)[O-])C=C1C(=O)N(C)C1CC[N@H+](C)C(C)C1	REAL300004525859	0	45	0.0	-66.60	338.54	7.45	-59.15
CC1=NC=C(C(=O)[O-])C=C1C(=O)N(C)C1CC[N@@H+](C)C(C)C1	REAL300004525859	1	45	0.0	-66.74	331.57	7.04	-59.70
CC1CC(N(C)C(=O)CCCN2C=CC(C(=O)[O-])=N2)CC[N@@H+]1C	REAL300004525860	0	49	0.0	-93.79	368.97	8.22	-85.57
CC1CC(N(C)C(=O)CCCN2C=CC(C(=O)[O-])=N2)CC[N@H+]1C	REAL300004525860	1	49	0.0	-93.92	368.92	8.21	-85.71
CC1CC(N(C)C(=O)[C@H]2CC[C@@H](CCC(=O)[O-])O2)CC[N@@H+]1C	REAL300004525861	0	50	0.0	-83.00	359.98	8.39	-74.61
CC1CC(N(C)C(=O)[C@H]2CC[C@@H](CCC(=O)[O-])O2)CC[N@H+]1C	REAL300004525861	1	50	0.0	-82.88	359.94	8.41	-74.47
CC1CC(N(C)C(=O)CC[C@@H]2C[C@H](C(=O)[O-])CO2)CC[N@@H+]1C	REAL300004525862	0	50	0.0	-73.09	357.35	7.72	-65.37
CC1CC(N(C)C(=O)CC[C@@H]2C[C@H](C(=O)[O-])CO2)CC[N@H+]1C	REAL300004525862	1	50	0.0	-74.92	361.85	7.39	-67.53
CC1CC(N(C)C(=O)[C@@H]2C3C=CC(CC3)[C@@H]2C(=O)[O-])CC[N@@H+]1C	REAL300004525863	0	51	0.0	-64.22	347.38	9.72	-54.50
CC1CC(N(C)C(=O)[C@@H]2C3C=CC(CC3)[C@@H]2C(=O)[O-])CC[N@H+]1C	REAL300004525863	1	51	0.0	-73.82	338.17	10.04	-63.78
CC1CC(N(C)C(=O)C2(C(=O)[O-])CC2C2=CC=CC=C2)CC[N@@H+]1C	REAL300004525865	0	50	0.0	-70.44	363.72	10.07	-60.37
CC1CC(N(C)C(=O)C2(C(=O)[O-])CC2C2=CC=CC=C2)CC[N@H+]1C	REAL300004525865	1	50	0.0	-69.90	370.98	10.48	-59.42
CC1CC(N(C)C(=O)C2=C(CC(=O)[O-])C3=CC=CC=C3N2)CC[N@@H+]1C	REAL300004525866	0	50	0.0	-82.70	367.63	9.62	-73.08
CC1CC(N(C)C(=O)C2=C(CC(=O)[O-])C3=CC=CC=C3N2)CC[N@H+]1C	REAL300004525866	1	50	0.0	-77.94	374.67	8.91	-69.03
CC1CC(N(C)C(=O)CN2C=C(C(=O)[O-])C3=CC=CC=C32)CC[N@@H+]1C	REAL300004525867	0	50	0.0	-93.63	377.05	10.68	-82.95
CC1CC(N(C)C(=O)CN2C=C(C(=O)[O-])C3=CC=CC=C32)CC[N@H+]1C	REAL300004525867	1	50	0.0	-94.51	377.26	10.75	-83.76
CC1=CC=C(C(=O)[O-])C=C1C(=O)N(C)C1CC[N@H+](C)C(C)C1	REAL300004525868	0	46	0.0	-62.52	334.21	9.24	-53.28
CC1=CC=C(C(=O)[O-])C=C1C(=O)N(C)C1CC[N@@H+](C)C(C)C1	REAL300004525868	1	46	0.0	-71.02	336.45	8.89	-62.13
CC1=C(C(=O)[O-])C=NC=C1C(=O)N(C)C1CC[N@H+](C)C(C)C1	REAL300004525869	0	45	0.0	-74.50	325.99	7.00	-67.50
CC1=C(C(=O)[O-])C=NC=C1C(=O)N(C)C1CC[N@@H+](C)C(C)C1	REAL300004525869	1	45	0.0	-73.87	326.32	6.93	-66.94
CC1=CC(C(=O)[O-])=CC=C1C(=O)N(C)C1CC[N@H+](C)C(C)C1	REAL300004525870	0	46	0.0	-76.82	336.72	8.99	-67.83
CC1=CC(C(=O)[O-])=CC=C1C(=O)N(C)C1CC[N@@H+](C)C(C)C1	REAL300004525870	1	46	0.0	-76.86	336.18	8.97	-67.89
CC1CC(N(C)C(=O)C2=CC=C(C(=O)[O-])C=C2Cl)CC[N@@H+]1C	REAL300004525871	0	43	0.0	-74.45	333.19	8.80	-65.65
CC1CC(N(C)C(=O)C2=CC=C(C(=O)[O-])C=C2Cl)CC[N@H+]1C	REAL300004525871	1	43	0.0	-74.66	333.02	8.80	-65.86
CC1CC(N(C)C(=O)C2CC3(CC(C(=O)[O-])C3)C2)CC[N@@H+]1C	REAL300004525872	0	50	0.0	-74.68	355.96	9.76	-64.92
CC1CC(N(C)C(=O)C2CC3(CC(C(=O)[O-])C3)C2)CC[N@H+]1C	REAL300004525872	1	50	0.0	-76.72	355.94	9.77	-66.95
COC1=CC(C(=O)[O-])=NC(C(=O)N(C)C2CC[N@H+](C)C(C)C2)=C1	REAL300004525873	0	46	0.0	-62.09	351.34	7.20	-54.89
COC1=CC(C(=O)[O-])=NC(C(=O)N(C)C2CC[N@@H+](C)C(C)C2)=C1	REAL300004525873	1	46	0.0	-62.97	344.04	6.80	-56.17
CC1CC(N(C)C(=O)C2=CC=C(CCC(=O)[O-])C=C2)CC[N@@H+]1C	REAL300004525874	0	49	0.0	-75.96	359.73	9.88	-66.08
CC1CC(N(C)C(=O)C2=CC=C(CCC(=O)[O-])C=C2)CC[N@H+]1C	REAL300004525874	1	49	0.0	-75.88	360.12	9.86	-66.02
CC1CC(N(C)C(=O)C2CC3(C2)C(C(=O)[O-])C3(F)F)CC[N@@H+]1C	REAL300004525875	0	47	0.0	-70.39	351.86	9.08	-61.31
CC1CC(N(C)C(=O)C2CC3(C2)C(C(=O)[O-])C3(F)F)CC[N@H+]1C	REAL300004525875	1	47	0.0	-66.57	351.22	9.08	-57.49
CC1=C(C(=O)N(C)C2CC[N@H+](C)C(C)C2)C=C(C(=O)[O-])S1	REAL300004525876	0	43	0.0	-67.00	331.03	8.46	-58.54
CC1=C(C(=O)N(C)C2CC[N@@H+](C)C(C)C2)C=C(C(=O)[O-])S1	REAL300004525876	1	43	0.0	-69.35	328.12	8.07	-61.28
CC1CC(N(C)C(=O)C2=CC3=C(SC(C(=O)[O-])=C3)S2)CC[N@@H+]1C	REAL300004525877	0	43	0.0	-82.51	344.20	8.76	-73.75
CC1CC(N(C)C(=O)C2=CC3=C(SC(C(=O)[O-])=C3)S2)CC[N@H+]1C	REAL300004525877	1	43	0.0	-81.73	343.93	8.67	-73.06
COC1=CC(C(=O)[O-])=C(Cl)C(C(=O)N(C)C2CC[N@H+](C)C(C)C2)=C1	REAL300004525878	0	47	0.0	-76.56	358.22	7.96	-68.60
COC1=CC(C(=O)[O-])=C(Cl)C(C(=O)N(C)C2CC[N@@H+](C)C(C)C2)=C1	REAL300004525878	1	47	0.0	-76.91	358.01	7.88	-69.03
CC1=C(C(=O)[O-])C=CC(F)=C1C(=O)N(C)C1CC[N@H+](C)C(C)C1	REAL300004525879	0	46	0.0	-68.91	343.22	8.86	-60.05
CC1=C(C(=O)[O-])C=CC(F)=C1C(=O)N(C)C1CC[N@@H+](C)C(C)C1	REAL300004525879	1	46	0.0	-70.59	347.21	9.04	-61.55
CC1CC(N(C)C(=O)C2=CC3=C(C(=O)[O-])C=CC=C3S2)CC[N@@H+]1C	REAL300004525880	0	46	0.0	-90.44	349.55	9.45	-80.99
CC1CC(N(C)C(=O)C2=CC3=C(C(=O)[O-])C=CC=C3S2)CC[N@H+]1C	REAL300004525880	1	46	0.0	-88.80	349.40	9.39	-79.41
CC1CC(N(C)C(=O)CCC2=CC=CN=C2C(=O)[O-])CC[N@@H+]1C	REAL300004525881	0	48	0.0	-77.17	352.62	8.06	-69.11
CC1CC(N(C)C(=O)CCC2=CC=CN=C2C(=O)[O-])CC[N@H+]1C	REAL300004525881	1	48	0.0	-78.38	352.82	8.14	-70.24
CC1CC(N(C)C(=O)/C=C/C2=CC=C(C(=O)[O-])C=C2)CC[N@@H+]1C	REAL300004525882	0	47	0.0	-79.73	352.94	9.85	-69.88
CC1CC(N(C)C(=O)/C=C/C2=CC=C(C(=O)[O-])C=C2)CC[N@H+]1C	REAL300004525882	1	47	0.0	-79.14	352.69	9.78	-69.36
CC1CC(N(C)C(=O)C2(C(=O)[O-])CC3(CCC3)C2)CC[N@@H+]1C	REAL300004525883	0	50	0.0	-51.24	339.94	9.05	-42.19
CC1CC(N(C)C(=O)C2(C(=O)[O-])CC3(CCC3)C2)CC[N@H+]1C	REAL300004525883	1	50	0.0	-60.53	343.16	8.93	-51.60
CC1CC(N(C)C(=O)C2=CC3=C(N2)C(C(=O)[O-])=CS3)CC[N@@H+]1C	REAL300004525884	0	44	0.0	-68.01	347.13	8.27	-59.74
CC1CC(N(C)C(=O)C2=CC3=C(N2)C(C(=O)[O-])=CS3)CC[N@H+]1C	REAL300004525884	1	44	0.0	-69.02	340.05	7.95	-61.07
CC1CC(N(C)C(=O)C2=CC3=C(C=C(C(=O)[O-])S3)N2)CC[N@@H+]1C	REAL300004525885	0	44	0.0	-78.79	340.18	8.08	-70.71
CC1CC(N(C)C(=O)C2=CC3=C(C=C(C(=O)[O-])S3)N2)CC[N@H+]1C	REAL300004525885	1	44	0.0	-78.15	339.89	8.00	-70.15
CC1CC(N(C)C(=O)C2=CC3=C(N2)C(C(=O)[O-])=CO3)CC[N@@H+]1C	REAL300004525886	0	44	0.0	-69.37	338.45	7.42	-61.95
CC1CC(N(C)C(=O)C2=CC3=C(N2)C(C(=O)[O-])=CO3)CC[N@H+]1C	REAL300004525886	1	44	0.0	-70.26	331.02	7.02	-63.24
CC1=C(C(=O)[O-])C=CC=C1C(=O)N(C)C1CC[N@H+](C)C(C)C1	REAL300004525887	0	46	0.0	-80.47	330.91	8.83	-71.64
CC1=C(C(=O)[O-])C=CC=C1C(=O)N(C)C1CC[N@@H+](C)C(C)C1	REAL300004525887	1	46	0.0	-79.51	331.36	8.80	-70.71
CC1CC(N(C)C(=O)C=CC2=CC=C(C(=O)[O-])N=C2)CC[N@@H+]1C	REAL300004525888	0	46	0.0	-80.98	348.75	8.09	-72.89
CC1CC(N(C)C(=O)C=CC2=CC=C(C(=O)[O-])N=C2)CC[N@H+]1C	REAL300004525888	1	46	0.0	-80.97	348.71	8.08	-72.89
CC1CC(N(C)C(=O)[C@@H]2[C@H]3CC[C@H](O3)[C@@H]2C(=O)[O-])CC[N@@H+]1C	REAL300004525889	0	48	0.0	-68.71	345.60	7.35	-61.36
CC1CC(N(C)C(=O)[C@@H]2[C@H]3CC[C@H](O3)[C@@H]2C(=O)[O-])CC[N@H+]1C	REAL300004525889	1	48	0.0	-70.74	337.39	6.88	-63.86
CC1CC(N(C)C(=O)C2=CC=CC3=C(C(=O)[O-])C=CC=C23)CC[N@@H+]1C	REAL300004525890	0	49	0.0	-79.97	363.66	10.72	-69.25
CC1CC(N(C)C(=O)C2=CC=CC3=C(C(=O)[O-])C=CC=C23)CC[N@H+]1C	REAL300004525890	1	49	0.0	-80.55	356.32	10.30	-70.25
CC1=CC(C(=O)[O-])=CC=C1CC(=O)N(C)C1CC[N@H+](C)C(C)C1	REAL300004525891	0	49	0.0	-87.34	361.06	9.87	-77.47
CC1=CC(C(=O)[O-])=CC=C1CC(=O)N(C)C1CC[N@@H+](C)C(C)C1	REAL300004525891	1	49	0.0	-87.13	360.62	9.81	-77.32
CC1CC(N(C)C(=O)CC2=CC(C(=O)[O-])=CS2)CC[N@@H+]1C	REAL300004525892	0	43	0.0	-83.42	335.50	8.50	-74.92
CC1CC(N(C)C(=O)CC2=CC(C(=O)[O-])=CS2)CC[N@H+]1C	REAL300004525892	1	43	0.0	-83.20	335.46	8.48	-74.72
CC1CC(N(C)C(=O)CC2=CC=C(C(=O)[O-])C(F)=C2)CC[N@@H+]1C	REAL300004525893	0	46	0.0	-87.46	348.25	9.31	-78.15
CC1CC(N(C)C(=O)CC2=CC=C(C(=O)[O-])C(F)=C2)CC[N@H+]1C	REAL300004525893	1	46	0.0	-88.32	348.46	9.38	-78.94
CC1CC(N(C)C(=O)C2=C3CCCCC3=C(C(=O)[O-])S2)CC[N@@H+]1C	REAL300004525894	0	50	0.0	-73.98	370.72	10.04	-63.94
CC1CC(N(C)C(=O)C2=C3CCCCC3=C(C(=O)[O-])S2)CC[N@H+]1C	REAL300004525894	1	50	0.0	-74.56	362.99	9.62	-64.94
CC1CC(N(C)C(=O)C23CCC(C(=O)[O-])(CC2)CC3)CC[N@@H+]1C	REAL300004525895	0	53	0.0	-77.16	349.26	9.27	-67.89
CC1CC(N(C)C(=O)C23CCC(C(=O)[O-])(CC2)CC3)CC[N@H+]1C	REAL300004525895	1	53	0.0	-76.56	351.16	8.79	-67.77
O=C([O-])C1CCC[N@H+](CC(=O)NC2=CC=C(C3=CC=CO3)C=C2F)C1	REAL300004525974	1	44	0.0	-49.25	350.07	9.14	-40.11
O=C([O-])C1CCC[N@@H+](CC(=O)NC2=CC=C(C3=CC=CO3)C=C2F)C1	REAL300004525974	1	44	0.0	-50.18	348.40	8.69	-41.49
O=C([O-])C1CCC[N@H+](CC(=O)NC2=CC=C(CC3=NN=C4CCCN34)C=C2)C1	REAL300004526220	0	53	0.0	-62.51	414.31	11.20	-51.31
O=C([O-])C1CCC[N@@H+](CC(=O)NC2=CC=C(CC3=NN=C4CCCN34)C=C2)C1	REAL300004526220	1	53	0.0	-61.88	414.12	11.21	-50.67
CC(NC1=CC=CC=C1NC(=O)C[N@@H+]1CCCC(C(=O)[O-])C1)C1=CC=CC=C1	REAL300004526488	0	55	0.0	-47.16	413.55	10.50	-36.66
CC(NC1=CC=CC=C1NC(=O)C[N@H+]1CCCC(C(=O)[O-])C1)C1=CC=CC=C1	REAL300004526488	1	55	0.0	-49.86	413.46	10.95	-38.91
O=C([O-])C1CCC[N@H+](CC(=O)NC2=CC=C3NC(C(F)F)=NC3=C2)C1	REAL300004526599	0	43	0.0	-52.35	345.68	6.96	-45.39
O=C([O-])C1CCC[N@@H+](CC(=O)NC2=CC=C3NC(C(F)F)=NC3=C2)C1	REAL300004526599	1	43	0.0	-53.00	344.90	6.51	-46.49
O=C([O-])C1CCC[N@H+](CC(=O)NC2=CC=C3N=C(C(F)F)NC3=C2)C1	REAL300004526599	1	43	0.0	-55.13	345.60	6.97	-48.16
O=C([O-])C1CCC[N@@H+](CC(=O)NC2=CC=C3N=C(C(F)F)NC3=C2)C1	REAL300004526599	1	43	0.0	-54.93	344.58	6.59	-48.34
CC(C1=CC=NC=C1)[NH+]1CCC(NC(=O)C2=CC=C(C(=O)[O-])C=C2)CC1	REAL300004526651	0	49	0.0	-82.12	383.34	9.15	-72.97
CC(C1=CC=NC=C1)[NH+]1CCC(NC(=O)C2=CC=CC(OCC(=O)[O-])=C2)CC1	REAL300004526652	0	53	0.0	-87.78	414.43	9.41	-78.37
CC(C1=CC=NC=C1)[NH+]1CCC(NC(=O)C2=CC=CC(C(=O)[O-])=C2)CC1	REAL300004526653	0	49	0.0	-88.22	382.76	9.19	-79.03
CC(C1=CC=NC=C1)[NH+]1CCC(NC(=O)C2=CC=C(C(=O)[O-])S2)CC1	REAL300004526654	0	46	0.0	-73.86	377.05	8.35	-65.51
CC(C1=CC=NC=C1)[NH+]1CCC(NC(=O)C2=CC=CC(C(=O)[O-])=N2)CC1	REAL300004526655	0	48	0.0	-69.21	380.87	7.46	-61.75
CC(C1=CC=NC=C1)[NH+]1CCC(NC(=O)CCC2=CC=C(C(=O)[O-])C=C2)CC1	REAL300004526656	0	55	0.0	-83.74	429.43	10.62	-73.12
CC(C1=CC=NC=C1)[NH+]1CCC(NC(=O)C2=CC=NC(C(=O)[O-])=C2)CC1	REAL300004526657	0	48	0.0	-93.53	379.43	7.38	-86.15
CC(C1=CC=NC=C1)[NH+]1CCC(NC(=O)C=CC2=CC=C(C(=O)[O-])C=C2)CC1	REAL300004526658	0	53	0.0	-83.61	417.88	10.33	-73.28
CC(C1=CC=NC=C1)[NH+]1CCC(NC(=O)C2=CC(C(=O)[O-])=CC([N+](=O)[O-])=C2)CC1	REAL300004526659	0	51	0.0	-82.39	411.50	9.81	-72.58
CC(C1=CC=NC=C1)[NH+]1CCC(NC(=O)C2=CC(C(=O)[O-])=CC([N+](=O)[O-])=C2)CC1	REAL300004526660	0	51	0.0	-82.39	411.50	9.81	-72.58
CC(C1=CC=NC=C1)[NH+]1CCC(NC(=O)C2=CC=C(C(=O)[O-])O2)CC1	REAL300004526661	0	46	0.0	-70.45	369.79	7.53	-62.92
CC(C1=CC=NC=C1)[NH+]1CCC(NC(=O)CCC2=CC=CC=C2C(=O)[O-])CC1	REAL300004526662	0	55	0.0	-76.57	420.80	10.36	-66.21
CC(C1=CC=NC=C1)[NH+]1CCC(NC(=O)CC2=CC=CC(C(=O)[O-])=C2)CC1	REAL300004526663	0	52	0.0	-88.69	408.04	9.80	-78.89
CC(C1=CC=NC=C1)[NH+]1CCC(NC(=O)C2(C(=O)[O-])CC2)CC1	REAL300004526664	0	46	0.0	-61.24	355.37	7.72	-53.52
CC(C1=CC=NC=C1)[NH+]1CCC(NC(=O)C2(C(=O)[O-])CC2)CC1	REAL300004526665	0	46	0.0	-61.24	355.37	7.72	-53.52
CC(C1=CC=NC=C1)[NH+]1CCC(NC(=O)C2CCCC(C(=O)[O-])C2)CC1	REAL300004526666	0	55	0.0	-88.50	402.95	9.22	-79.28
CC(C1=CC=NC=C1)[NH+]1CCC(NC(=O)C2=CC=C(C(=O)[O-])N=C2)CC1	REAL300004526667	0	48	0.0	-80.72	378.63	7.40	-73.32
CC(C1=CC=NC=C1)[NH+]1CCC(NC(=O)C2=CC=C(C(=O)[O-])C=N2)CC1	REAL300004526668	0	48	0.0	-72.40	380.76	7.41	-64.99
CC(C1=CC=NC=C1)[NH+]1CCC(NC(=O)CC(C)(C)CC(=O)[O-])CC1	REAL300004526669	0	54	0.0	-76.80	391.92	8.61	-68.19
CC(C1=CC=NC=C1)[NH+]1CCC(NC(=O)C2=CC=C(C(=O)[O-])C=C2F)CC1	REAL300004526670	0	49	0.0	-82.26	387.86	9.22	-73.04
CC(C1=CC=NC=C1)[NH+]1CCC(NC(=O)C2=CN=C(C(=O)[O-])C=N2)CC1	REAL300004526671	0	47	0.0	-75.02	376.32	5.56	-69.46
CC(C1=CC=NC=C1)[NH+]1CCC(NC(=O)[C@H]2CC[C@H](C(=O)[O-])CC2)CC1	REAL300004526672	0	55	0.0	-80.79	408.78	9.41	-71.38
CC(C1=CC=NC=C1)[NH+]1CCC(NC(=O)C2CCC(C(=O)[O-])CC2)CC1	REAL300004526673	0	55	0.0	-81.00	409.50	9.38	-71.62
CC(C1=CC=NC=C1)[NH+]1CCC(NC(=O)CC2=CC=C(C(=O)[O-])C=C2)CC1	REAL300004526674	0	52	0.0	-91.04	408.02	9.82	-81.22
CC(C1=CC=NC=C1)[NH+]1CCC(NC(=O)CN2C=C(C(=O)[O-])N=N2)CC1	REAL300004526675	0	48	0.0	-92.64	385.17	5.79	-86.85
CC1=NC(C(=O)NC2CC[NH+](C(C)C3=CC=NC=C3)CC2)=CC=C1C(=O)[O-]	REAL300004526676	0	51	0.0	-72.34	397.20	7.93	-64.41
CC(C1=CC=NC=C1)[NH+]1CCC(NC(=O)C2=CC=C(C(=O)[O-])C=C2)CC1	REAL300004526677	0	49	0.0	-82.12	383.34	9.15	-72.97
CC(C1=CC=NC=C1)[NH+]1CCC(NC(=O)[C@H]2CC[C@@H](C(=O)[O-])C2)CC1	REAL300004526678	0	52	0.0	-83.63	391.14	8.73	-74.90
CC(C1=CC=NC=C1)[NH+]1CCC(NC(=O)C2=CC=CC(CC(=O)[O-])=C2)CC1	REAL300004526679	0	52	0.0	-84.34	405.53	9.91	-74.43
CC(C1=CC=NC=C1)[NH+]1CCC(NC(=O)C2=C(CC(=O)[O-])OC=C2)CC1	REAL300004526680	0	49	0.0	-82.24	385.81	8.05	-74.19
CC1=COC(CC(=O)[O-])=C1C(=O)NC1CC[NH+](C(C)C2=CC=NC=C2)CC1	REAL300004526681	0	52	0.0	-80.42	412.64	8.68	-71.74
CC(C1=CC=NC=C1)[NH+]1CCC(NC(=O)C2=CC(C(=O)[O-])=CC=N2)CC1	REAL300004526682	0	48	0.0	-79.01	380.93	7.43	-71.58
CC(C1=CC=NC=C1)[NH+]1CCC(NC(=O)C23CC(C(=O)[O-])(C2)C3)CC1	REAL300004526683	0	50	0.0	-78.01	386.86	8.70	-69.31
CC(C1=CC=NC=C1)[NH+]1CCC(NC(=O)C2(C(=O)[O-])CCC2)CC1	REAL300004526684	0	49	0.0	-62.70	369.48	8.17	-54.53
CC(C1=CC=NC=C1)[NH+]1CCC(NC(=O)C(C)(C)C(=O)[O-])CC1	REAL300004526685	0	48	0.0	-79.57	362.51	8.43	-71.14
CC(C1=CC=NC=C1)[NH+]1CCC(NC(=O)CC2CCC(C(=O)[O-])CC2)CC1	REAL300004526686	0	58	0.0	-82.93	428.16	10.08	-72.85
CC(C1=CC=NC=C1)[NH+]1CCC(NC(=O)C23CCC(C(=O)[O-])(CC2)C3)CC1	REAL300004526687	0	56	0.0	-86.59	416.65	9.57	-77.02
CC(C1=CC=NC=C1)[NH+]1CCC(NC(=O)C23CCC(C(=O)[O-])(CC2)CC3)CC1	REAL300004526688	0	59	0.0	-82.04	426.26	10.09	-71.95
CC(C1=CC=NC=C1)[NH+]1CCC(NC(=O)CC(C)(C)CC(=O)[O-])CC1	REAL300004526689	0	54	0.0	-76.80	391.92	8.61	-68.19
CC(C1=CC=NC=C1)[NH+]1CCC(NC(=O)CCCC(=O)[O-])CC1	REAL300004526690	0	48	0.0	-79.51	369.57	7.78	-71.73
CC(CC(=O)[O-])CC(=O)NC1CC[NH+](C(C)C2=CC=NC=C2)CC1	REAL300004526691	0	51	0.0	-78.71	382.17	8.23	-70.48
CC(C1=CC=NC=C1)[NH+]1CCC(NC(=O)C2=CC=NC3=C(C(=O)[O-])C=NN32)CC1	REAL300004526692	0	51	0.0	-83.45	405.22	8.44	-75.01
CC(C1=CC=NC=C1)[NH+]1CCC(NC(=O)C2=NOC(C(=O)[O-])=C2)CC1	REAL300004526693	0	45	0.0	-70.70	364.21	6.71	-63.99
CC(C1=CC=NC=C1)[NH+]1CCC(NC(=O)C2(C(=O)[O-])CCCC2)CC1	REAL300004526694	0	52	0.0	-61.42	385.29	8.94	-52.48
CC1=C(C(=O)NC2CC[NH+](C(C)C3=CC=NC=C3)CC2)C=C(C(=O)[O-])O1	REAL300004526695	0	49	0.0	-73.82	385.89	8.33	-65.49
CC1=C(C(=O)[O-])OC(C(=O)NC2CC[NH+](C(C)C3=CC=NC=C3)CC2)=C1	REAL300004526696	0	49	0.0	-70.76	387.69	8.11	-62.65
CC(C1=CC=NC=C1)[NH+]1CCC(NC(=O)CN2C=C(C(=O)[O-])C=N2)CC1	REAL300004526697	0	49	0.0	-88.86	390.11	7.29	-81.57
CC(C1=CC=NC=C1)[NH+]1CCC(NC(=O)C2=CC=C(C=CC(=O)[O-])O2)CC1	REAL300004526698	0	50	0.0	-74.00	402.91	8.72	-65.28
CC(C1=CC=NC=C1)[NH+]1CCC(NC(=O)C2(C(=O)[O-])CC3(CCC3)C2)CC1	REAL300004526699	0	56	0.0	-64.05	418.38	9.88	-54.17
CC(C1=CC=NC=C1)[NH+]1CCC(NC(=O)C2=CC=C(OCC(=O)[O-])C=C2)CC1	REAL300004526700	0	53	0.0	-81.47	414.37	9.44	-72.03
CC(C1=CC=NC=C1)[NH+]1CCC(NC(=O)CCSCC(=O)[O-])CC1	REAL300004526701	0	49	0.0	-76.41	392.59	8.36	-68.05
CC(C1=CC=NC=C1)[NH+]1CCC(NC(=O)C2=CC=C(C(=O)[O-])C=N2)CC1	REAL300004526702	0	48	0.0	-72.40	380.76	7.41	-64.99
CC(C1=CC=NC=C1)[NH+]1CCC(NC(=O)COCC(=O)[O-])CC1	REAL300004526703	0	46	0.0	-81.52	361.70	7.03	-74.49
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C[NH+](C)CC1=CC=CC=C1NC(=O)CC1CCC(C(=O)[O-])CC1	REAL300004527248	0	49	0.0	-86.37	362.34	10.60	-75.77
C[NH+](C)CC1=CC=CC=C1NC(=O)C1=CC=NC2=C(C(=O)[O-])C=NN21	REAL300004527249	0	42	0.0	-70.01	345.81	8.53	-61.48
C[NH+](C)CC1=CC=CC=C1NC(=O)C1=C(CC(=O)[O-])C2=CC=CC=C2N1	REAL300004527250	0	47	0.0	-86.72	376.19	10.15	-76.57
C[NH+](C)CC1=CC=CC=C1NC(=O)CC1CCCC2=CC=C(C(=O)[O-])C=C21	REAL300004527251	0	53	0.0	-66.51	402.44	12.13	-54.38
CC1=C(C(=O)NC2=CC=CC=C2C[NH+](C)C)C=C(C(=O)[O-])O1	REAL300004527252	0	40	0.0	-61.77	327.82	8.45	-53.32
CC1=C(C(=O)[O-])OC(C(=O)NC2=CC=CC=C2C[NH+](C)C)=C1	REAL300004527253	0	40	0.0	-54.94	328.80	8.45	-46.49
C[NH+](C)CC1=CC=CC=C1NC(=O)CN1C=C(C(=O)[O-])C=N1	REAL300004527254	0	40	0.0	-88.02	330.73	7.36	-80.66
C[NH+](C)CC1=CC=CC=C1NC(=O)C1=CC=C(C=CC(=O)[O-])O1	REAL300004527255	0	41	0.0	-62.19	337.20	9.23	-52.96
C[NH+](C)CC1=CC=CC=C1NC(=O)C1=CC=C(OCC(=O)[O-])C=C1	REAL300004527256	0	44	0.0	-75.87	355.01	9.50	-66.37
CN1N=C(C(=O)[O-])C=C1C(=O)NC1=CC=CC=C1C[NH+](C)C	REAL300004527257	0	40	0.0	-85.74	314.81	7.30	-78.44
C[C@@H]1C[C@H](C(=O)NC2=CC=CC=C2C[NH+](C)C)O[C@H]1C(=O)[O-]	REAL300004527258	0	44	0.0	-86.14	345.87	8.77	-77.37
C[NH+](C)CC1=CC=CC=C1NC(=O)C1=CC=C(CC(=O)[O-])C=C1	REAL300004527259	0	43	0.0	-69.20	338.78	10.40	-58.80
C[NH+](C)CC1=CC=CC=C1NC(=O)C1=CC=C(C=CC(=O)[O-])C=C1	REAL300004527260	0	44	0.0	-77.54	356.06	10.51	-67.03
C[NH+](C)CC1=CC=CC=C1NC(=O)C=CC1=CC(C(=O)[O-])=CO1	REAL300004527261	0	41	0.0	-78.48	341.98	8.75	-69.73
C[NH+](C)CC1=CC=CC=C1NC(=O)COCC1=C(C(=O)[O-])N=CO1	REAL300004527262	0	43	0.0	-82.28	356.72	4.86	-77.42
C[NH+](C)CC1=CC=CC=C1NC(=O)C=CC1=CC=C(C(=O)[O-])O1	REAL300004527263	0	41	0.0	-69.55	338.01	9.54	-60.01
CC1=CC=C(C(=O)NC2=CC=CC=C2C[NH+](C)C)C=C1C(=O)[O-]	REAL300004527264	0	43	0.0	-87.60	333.49	10.25	-77.35
CC1=NC=C(C(=O)[O-])C=C1C(=O)NC1=CC=CC=C1C[NH+](C)C	REAL300004527265	0	42	0.0	-56.51	335.25	8.06	-48.45
C[NH+](C)CC1=CC=CC=C1NC(=O)CN1C=CC(C(=O)[O-])=N1	REAL300004527266	0	40	0.0	-105.35	323.61	7.82	-97.53
C[NH+](C)CC1=CC=CC=C1NC(=O)CCCN1C=CC(C(=O)[O-])=N1	REAL300004527267	0	46	0.0	-102.40	367.09	9.25	-93.15
C[NH+](C)CC1=CC=CC=C1NC(=O)[C@H]1CC[C@@H](CCC(=O)[O-])O1	REAL300004527268	0	47	0.0	-88.04	367.61	9.26	-78.78
C[NH+](C)CC1=CC=CC=C1NC(=O)CC[C@@H]1C[C@H](C(=O)[O-])CO1	REAL300004527269	0	47	0.0	-75.10	365.59	8.15	-66.95
CC1=C(C(=O)NC2=CC=CC=C2C[NH+](C)C)OC(C(=O)[O-])=C1	REAL300004527270	0	40	0.0	-56.96	328.15	8.29	-48.67
C[NH+](C)CC1=CC=CC=C1NC(=O)[C@@H]1C2C=CC(CC2)[C@@H]1C(=O)[O-]	REAL300004527271	0	48	0.0	-62.82	346.74	10.90	-51.92
C[NH+](C)CC1=CC=CC=C1NC(=O)[C@H]1CCCC[C@H]1C(=O)[O-]	REAL300004527272	0	46	0.0	-71.03	337.64	9.83	-61.20
C[NH+](C)CC1=CC=CC=C1NC(=O)CN1CCCC(C(=O)[O-])C1	REAL300004527273	1	48	0.0	-72.89	356.61	7.76	-65.13
C[NH+](C)CC1=CC=CC=C1NC(=O)C1=C(CC(=O)[O-])C2=CC=CC=C2N1	REAL300004527274	0	47	0.0	-86.72	376.19	10.15	-76.57
C[NH+](C)CC1=CC=CC=C1NC(=O)CN1C=C(C(=O)[O-])C2=CC=CC=C21	REAL300004527275	0	47	0.0	-96.35	382.09	11.58	-84.77
C[NH+](C)CC1=CC=CC=C1NC(=O)C1CC2(CC2C(=O)[O-])C1	REAL300004527276	0	44	0.0	-62.24	346.37	9.57	-52.67
CC(C)[C@@]1(C(=O)[O-])C[C@@H]1C(=O)NC1=CC=CC=C1C[NH+](C)C	REAL300004527277	0	46	0.0	-85.75	352.41	10.20	-75.55
CC1=CC=C(C(=O)[O-])C=C1C(=O)NC1=CC=CC=C1C[NH+](C)C	REAL300004527278	0	43	0.0	-57.22	339.82	9.88	-47.34
CC1=C(C(=O)[O-])C=NC=C1C(=O)NC1=CC=CC=C1C[NH+](C)C	REAL300004527279	0	42	0.0	-75.61	330.06	8.10	-67.51
CC1=CC(C(=O)[O-])=CC=C1C(=O)NC1=CC=CC=C1C[NH+](C)C	REAL300004527280	0	43	0.0	-73.64	340.23	10.10	-63.54
C[NH+](C)CC1=CC=CC=C1NC(=O)C1=CC=C(C(=O)[O-])C=C1Cl	REAL300004527281	0	40	0.0	-73.27	337.30	9.74	-63.53
C[NH+](C)CC1=CC=CC=C1NC(=O)C1CC2(CC(C(=O)[O-])C2)C1	REAL300004527282	0	47	0.0	-79.77	365.03	10.07	-69.70
COC1=CC(C(=O)[O-])=NC(C(=O)NC2=CC=CC=C2C[NH+](C)C)=C1	REAL300004527283	0	43	0.0	-49.92	352.38	7.06	-42.86
CN1C(C(=O)[O-])=CC=C1C(=O)NC1=CC=CC=C1C[NH+](C)C	REAL300004527284	0	41	0.0	-65.27	314.88	8.85	-56.42
C[NH+](C)CC1=CC=CC=C1NC(=O)C1=CC=C(CCC(=O)[O-])C=C1	REAL300004527285	0	46	0.0	-75.52	361.04	11.29	-64.23
C[NH+](C)CC1=CC=CC=C1NC(=O)C1CC2(C1)C(C(=O)[O-])C2(F)F	REAL300004527286	0	44	0.0	-78.29	358.01	9.72	-68.57
C[NH+](C)CC1=CC=CC=C1NC(=O)C1=CSC(C(=O)[O-])=N1	REAL300004527287	0	36	0.0	-52.83	313.59	6.36	-46.47
CC1=C(C(=O)NC2=CC=CC=C2C[NH+](C)C)C=C(C(=O)[O-])S1	REAL300004527288	0	40	0.0	-56.92	333.31	9.29	-47.63
C[NH+](C)CC1=CC=CC=C1NC(=O)C1=CC2=C(SC(C(=O)[O-])=C2)S1	REAL300004527289	0	40	0.0	-76.45	353.81	9.79	-66.66
COC1=CC(C(=O)[O-])=C(Cl)C(C(=O)NC2=CC=CC=C2C[NH+](C)C)=C1	REAL300004527290	0	44	0.0	-78.93	354.71	9.30	-69.63
C[NH+](C)CC1=CC=CC=C1NC(=O)C1=CC2=C(C(=O)[O-])C=CC=C2S1	REAL300004527291	0	43	0.0	-84.78	359.10	10.50	-74.28
C[NH+](C)CC1=CC=CC=C1NC(=O)CCC1=CC=CN=C1C(=O)[O-]	REAL300004527292	0	45	0.0	-75.83	357.36	8.76	-67.07
C[NH+](C)CC1=CC=CC=C1NC(=O)/C=C/C1=CC=C(C(=O)[O-])C=C1	REAL300004527293	0	44	0.0	-80.52	359.32	10.44	-70.08
C[NH+](C)CC1=CC=CC=C1NC(=O)C1=CC2=C(N1)C(C(=O)[O-])=CS2	REAL300004527294	0	41	0.0	-60.07	349.09	8.23	-51.84
C[NH+](C)CC1=CC=CC=C1NC(=O)C1=CC2=C(C=C(C(=O)[O-])S2)N1	REAL300004527295	0	41	0.0	-75.98	349.28	8.37	-67.61
C[NH+](C)CC1=CC=CC=C1NC(=O)C1=CC2=C(N1)C(C(=O)[O-])=CO2	REAL300004527296	0	41	0.0	-62.51	340.53	7.37	-55.14
CC1=C(C(=O)[O-])C=CC=C1C(=O)NC1=CC=CC=C1C[NH+](C)C	REAL300004527297	0	43	0.0	-85.45	333.52	9.74	-75.71
C[NH+](C)CC1=CC=CC=C1NC(=O)C=CC1=CC=C(C(=O)[O-])N=C1	REAL300004527298	0	43	0.0	-81.59	354.19	8.64	-72.95
C[NH+](C)CC1=CC=CC=C1NC(=O)C1=CC(C(=O)[O-])=CS1	REAL300004527299	0	37	0.0	-79.08	317.26	8.47	-70.61
C[NH+](C)CC1=CC=CC=C1NC(=O)[C@@H]1[C@H]2CC[C@H](O2)[C@@H]1C(=O)[O-]	REAL300004527300	0	45	0.0	-81.92	335.83	7.78	-74.14
C[NH+](C)CC1=CC=CC=C1NC(=O)C1=CC=CC2=C(C(=O)[O-])C=CC=C12	REAL300004527301	0	46	0.0	-83.22	360.53	11.55	-71.67
CC(C)[C@]1(C(=O)NC2=CC=CC=C2C[NH+](C)C)C[C@H]1C(=O)[O-]	REAL300004527302	0	46	0.0	-49.90	337.39	9.57	-40.33
CC1=CC(C(=O)[O-])=CC=C1CC(=O)NC1=CC=CC=C1C[NH+](C)C	REAL300004527303	0	46	0.0	-93.10	365.45	10.58	-82.52
C[NH+](C)CC1=CC=CC=C1NC(=O)CC1=CC(C(=O)[O-])=CS1	REAL300004527304	0	40	0.0	-90.02	339.61	9.14	-80.88
C[NH+](C)CC1=CC=CC=C1NC(=O)CC1=CC=C(C(=O)[O-])C(F)=C1	REAL300004527305	0	43	0.0	-96.14	353.89	10.02	-86.12
C[NH+](C)CC1=CC=CC=C1NC(=O)C1=C2CCCCC2=C(C(=O)[O-])S1	REAL300004527306	0	47	0.0	-62.78	373.63	10.86	-51.92
O=C([O-])C1CCC[N@H+](CC(=O)N2CC3CN(C4=CC=CC=C4)CC3C2)C1	REAL300004527388	0	53	0.0	-49.31	392.01	9.10	-40.21
O=C([O-])C1CCC[N@@H+](CC(=O)N2CC3CN(C4=CC=CC=C4)CC3C2)C1	REAL300004527388	1	53	0.0	-48.25	390.72	8.98	-39.27
COCC1=NC(CNC(=O)C[N@@H+]2CCCC(C(=O)[O-])C2)=CS1	REAL300004527615	0	43	0.0	-47.12	350.74	4.13	-42.99
COCC1=NC(CNC(=O)C[N@H+]2CCCC(C(=O)[O-])C2)=CS1	REAL300004527615	1	43	0.0	-49.99	357.47	4.17	-45.82
O=C([O-])C1CCC[N@@H+](CC(=O)NCCC(O)C2=CC=C(Cl)C(Cl)=C2)C1	REAL300004527729	0	47	0.0	-52.80	398.09	6.80	-46.00
O=C([O-])C1CCC[N@H+](CC(=O)NCCC(O)C2=CC=C(Cl)C(Cl)=C2)C1	REAL300004527729	1	47	0.0	-53.11	398.72	6.82	-46.29
CC[NH+]1CCN(CC(C)(C)NC(=O)C2=CC=C(C(=O)[O-])C=C2)CC1	REAL300004527769	0	51	0.0	-72.38	376.48	8.38	-64.00
CCN1CC[NH+](CC(C)(C)NC(=O)C2=CC=C(C(=O)[O-])C=C2)CC1	REAL300004527769	1	51	0.0	-76.96	372.55	7.85	-69.11
CC[NH+]1CCN(CC(C)(C)NC(=O)C2=CC=CC(OCC(=O)[O-])=C2)CC1	REAL300004527770	0	55	0.0	-83.38	407.57	8.65	-74.73
CCN1CC[NH+](CC(C)(C)NC(=O)C2=CC=CC(OCC(=O)[O-])=C2)CC1	REAL300004527770	1	55	0.0	-84.17	403.66	8.12	-76.05
CC[NH+]1CCN(CC(C)(C)NC(=O)C2=CC=CC(C(=O)[O-])=C2)CC1	REAL300004527771	0	51	0.0	-85.97	376.07	8.43	-77.54
CCN1CC[NH+](CC(C)(C)NC(=O)C2=CC=CC(C(=O)[O-])=C2)CC1	REAL300004527771	1	51	0.0	-87.10	373.87	7.83	-79.27
CC[NH+]1CCN(CC(C)(C)NC(=O)C2=CC=C(C(=O)[O-])S2)CC1	REAL300004527772	0	48	0.0	-63.78	370.33	7.55	-56.23
CC[NH+]1CCN(CC(C)(C)NC(=O)C2=CC=CC(C(=O)[O-])=N2)CC1	REAL300004527773	0	50	0.0	-55.32	374.61	6.64	-48.68
CC[NH+]1CCN(CC(C)(C)NC(=O)CCC2=CC=C(C(=O)[O-])C=C2)CC1	REAL300004527774	0	57	0.0	-77.37	422.57	9.86	-67.51
CCN1CC[NH+](CC(C)(C)NC(=O)CCC2=CC=C(C(=O)[O-])C=C2)CC1	REAL300004527774	1	57	0.0	-80.18	419.90	9.33	-70.85
CC[NH+]1CCN(CC(C)(C)NC(=O)C2=CC=NC(C(=O)[O-])=C2)CC1	REAL300004527775	0	50	0.0	-87.86	372.58	6.60	-81.26
CCN1CC[NH+](CC(C)(C)NC(=O)C2=CC=NC(C(=O)[O-])=C2)CC1	REAL300004527775	1	50	0.0	-89.94	368.67	6.08	-83.86
CC[NH+]1CCN(CC(C)(C)NC(=O)C=CC2=CC=C(C(=O)[O-])C=C2)CC1	REAL300004527776	0	55	0.0	-77.58	411.01	9.57	-68.01
CCN1CC[NH+](CC(C)(C)NC(=O)C=CC2=CC=C(C(=O)[O-])C=C2)CC1	REAL300004527776	1	55	0.0	-81.00	407.09	9.04	-71.96
CC[NH+]1CCN(CC(C)(C)NC(=O)C2=CC(C(=O)[O-])=CC([N+](=O)[O-])=C2)CC1	REAL300004527777	0	53	0.0	-74.26	404.22	9.09	-65.17
CC[NH+]1CCN(CC(C)(C)NC(=O)C2=CC(C(=O)[O-])=CC([N+](=O)[O-])=C2)CC1	REAL300004527778	0	53	0.0	-74.26	404.22	9.09	-65.17
CC[NH+]1CCN(CC(C)(C)NC(=O)C2=CC=C(C(=O)[O-])O2)CC1	REAL300004527779	0	48	0.0	-57.69	362.92	6.77	-50.92
CC[NH+]1CCN(CC(C)(C)NC(=O)CCC2=CC=CC=C2C(=O)[O-])CC1	REAL300004527780	0	57	0.0	-64.51	413.24	9.58	-54.93
CCN1CC[NH+](CC(C)(C)NC(=O)CCC2=CC=CC=C2C(=O)[O-])CC1	REAL300004527780	1	57	0.0	-66.87	409.62	9.07	-57.80
CC[NH+]1CCN(CC(C)(C)NC(=O)C2=CC(C)=C(OCC(=O)[O-])C(C)=C2)CC1	REAL300004527781	0	61	0.0	-75.62	451.59	10.21	-65.41
CCN1CC[NH+](CC(C)(C)NC(=O)C2=CC(C)=C(OCC(=O)[O-])C(C)=C2)CC1	REAL300004527781	1	61	0.0	-79.22	448.91	9.67	-69.55
CC[NH+]1CCN(CC(C)(C)NC(=O)CC2=CC=CC(C(=O)[O-])=C2)CC1	REAL300004527782	0	54	0.0	-81.55	401.18	9.05	-72.50
CCN1CC[NH+](CC(C)(C)NC(=O)CC2=CC=CC(C(=O)[O-])=C2)CC1	REAL300004527782	1	54	0.0	-83.14	398.50	8.51	-74.63
CC[NH+]1CCN(CC(C)(C)NC(=O)C2CCCC(C(=O)[O-])C2)CC1	REAL300004527783	0	57	0.0	-88.00	393.48	8.41	-79.59
CCN1CC[NH+](CC(C)(C)NC(=O)C2CCCC(C(=O)[O-])C2)CC1	REAL300004527783	1	57	0.0	-86.14	390.67	7.86	-78.28
CC[NH+]1CCN(CC(C)(C)NC(=O)C2=CC=C(C(=O)[O-])N=C2)CC1	REAL300004527784	0	50	0.0	-69.49	371.94	6.66	-62.83
CCN1CC[NH+](CC(C)(C)NC(=O)C2=CC=C(C(=O)[O-])N=C2)CC1	REAL300004527784	1	50	0.0	-76.29	368.46	6.07	-70.22
CC[NH+]1CCN(CC(C)(C)NC(=O)C2=CC=C(C(=O)[O-])C=N2)CC1	REAL300004527785	0	50	0.0	-61.47	373.45	6.65	-54.82
CC[NH+]1CCN(CC(C)(C)NC(=O)CC(C)(C)CC(=O)[O-])CC1	REAL300004527786	0	56	0.0	-73.80	385.66	7.80	-66.00
CCN1CC[NH+](CC(C)(C)NC(=O)CC(C)(C)CC(=O)[O-])CC1	REAL300004527786	1	56	0.0	-74.75	381.75	7.27	-67.48
CC[NH+]1CCN(CC(C)(C)NC(=O)C2=CC=C(C(=O)[O-])C=C2F)CC1	REAL300004527787	0	51	0.0	-73.52	381.01	8.46	-65.06
CC[NH+]1CCN(CC(C)(C)NC(=O)C2=CN=C(C(=O)[O-])C=N2)CC1	REAL300004527788	0	49	0.0	-64.59	369.49	4.78	-59.81
CC[NH+]1CCN(CC(C)(C)NC(=O)[C@H]2CC[C@H](C(=O)[O-])CC2)CC1	REAL300004527789	0	57	0.0	-72.74	401.54	8.60	-64.14
CCN1CC[NH+](CC(C)(C)NC(=O)[C@H]2CC[C@H](C(=O)[O-])CC2)CC1	REAL300004527789	1	57	0.0	-75.63	397.24	7.88	-67.75
CC[NH+]1CCN(CC(C)(C)NC(=O)C2CCC(C(=O)[O-])CC2)CC1	REAL300004527790	0	57	0.0	-72.83	401.03	8.55	-64.28
CCN1CC[NH+](CC(C)(C)NC(=O)C2CCC(C(=O)[O-])CC2)CC1	REAL300004527790	1	57	0.0	-76.35	389.62	7.86	-68.49
CC[NH+]1CCN(CC(C)(C)NC(=O)CC2=CC=C(C(=O)[O-])C=C2)CC1	REAL300004527791	0	54	0.0	-87.61	401.17	9.05	-78.56
CCN1CC[NH+](CC(C)(C)NC(=O)CC2=CC=C(C(=O)[O-])C=C2)CC1	REAL300004527791	1	54	0.0	-88.53	398.50	8.52	-80.01
CC[NH+]1CCN(CC(C)(C)NC(=O)CN2C=C(C(=O)[O-])N=N2)CC1	REAL300004527792	0	50	0.0	-89.31	378.31	5.03	-84.28
CCN1CC[NH+](CC(C)(C)NC(=O)CN2C=C(C(=O)[O-])N=N2)CC1	REAL300004527792	1	50	0.0	-89.74	375.66	4.50	-85.24
CC[NH+]1CCN(CC(C)(C)NC(=O)C2=CC=C(C(=O)[O-])C(C)=N2)CC1	REAL300004527793	0	53	0.0	-61.98	389.86	7.18	-54.80
CC[NH+]1CCN(CC(C)(C)NC(=O)C2=CC=C(C(=O)[O-])C=C2)CC1	REAL300004527794	0	51	0.0	-72.38	376.48	8.38	-64.00
CCN1CC[NH+](CC(C)(C)NC(=O)C2=CC=C(C(=O)[O-])C=C2)CC1	REAL300004527794	1	51	0.0	-76.96	372.55	7.85	-69.11
CC[NH+]1CCN(CC(C)(C)NC(=O)[C@H]2CC[C@@H](C(=O)[O-])C2)CC1	REAL300004527795	0	54	0.0	-82.48	383.77	7.88	-74.60
CCN1CC[NH+](CC(C)(C)NC(=O)[C@H]2CC[C@@H](C(=O)[O-])C2)CC1	REAL300004527795	1	54	0.0	-81.65	379.90	7.24	-74.41
CC[NH+]1CCN(CC(C)(C)NC(=O)C2=CC=CC(CC(=O)[O-])=C2)CC1	REAL300004527796	0	54	0.0	-77.53	398.25	9.20	-68.33
CCN1CC[NH+](CC(C)(C)NC(=O)C2=CC=CC(CC(=O)[O-])=C2)CC1	REAL300004527796	1	54	0.0	-79.46	394.77	8.61	-70.85
CC[NH+]1CCN(CC(C)(C)NC(=O)C2=C(CC(=O)[O-])OC=C2)CC1	REAL300004527797	0	51	0.0	-78.48	378.93	7.30	-71.18
CC[NH+]1CCN(CC(C)(C)NC(=O)C2=C(CC(=O)[O-])OC=C2C)CC1	REAL300004527798	0	54	0.0	-81.18	405.78	7.92	-73.26
CC[NH+]1CCN(CC(C)(C)NC(=O)C2=CC(C(=O)[O-])=CC=N2)CC1	REAL300004527799	0	50	0.0	-73.69	374.09	6.66	-67.03
CC[NH+]1CCN(CC(C)(C)NC(=O)CC2CCC(C(=O)[O-])CC2)CC1	REAL300004527800	0	60	0.0	-82.01	421.31	9.30	-72.71
CCN1CC[NH+](CC(C)(C)NC(=O)CC2CCC(C(=O)[O-])CC2)CC1	REAL300004527800	1	60	0.0	-82.23	417.38	8.78	-73.45
CC[NH+]1CCN(CC(C)(C)NC(=O)CC(C)(C)CC(=O)[O-])CC1	REAL300004527801	0	56	0.0	-73.80	385.66	7.80	-66.00
CCN1CC[NH+](CC(C)(C)NC(=O)CC(C)(C)CC(=O)[O-])CC1	REAL300004527801	1	56	0.0	-74.75	381.75	7.27	-67.48
CC[NH+]1CCN(CC(C)(C)NC(=O)CC(C)CC(=O)[O-])CC1	REAL300004527802	0	53	0.0	-75.91	375.92	7.43	-68.48
CCN1CC[NH+](CC(C)(C)NC(=O)CC(C)CC(=O)[O-])CC1	REAL300004527802	1	53	0.0	-76.35	372.00	6.89	-69.46
CC[NH+]1CCN(CC(C)(C)NC(=O)C2=CC=NC3=C(C(=O)[O-])C=NN32)CC1	REAL300004527803	0	53	0.0	-69.99	397.90	7.69	-62.30
CC[NH+]1CCN(CC(C)(C)NC(=O)C2=C(CC(=O)[O-])C3=CC=CC=C3N2)CC1	REAL300004527804	0	58	0.0	-87.60	428.63	9.09	-78.51
CCN1CC[NH+](CC(C)(C)NC(=O)C2=C(CC(=O)[O-])C3=CC=CC=C3N2)CC1	REAL300004527804	1	58	0.0	-84.04	425.96	8.56	-75.48
CC[NH+]1CCN(CC(C)(C)NC(=O)C2=NOC(C(=O)[O-])=C2)CC1	REAL300004527805	0	47	0.0	-60.84	356.91	5.95	-54.89
CC[NH+]1CCN(CC(C)(C)NC(=O)C2=C(C)OC(C(=O)[O-])=C2)CC1	REAL300004527806	0	51	0.0	-62.64	379.62	7.53	-55.11
CC[NH+]1CCN(CC(C)(C)NC(=O)C2=CC(C)=C(C(=O)[O-])O2)CC1	REAL300004527807	0	51	0.0	-57.36	380.39	7.36	-50.00
CC[NH+]1CCN(CC(C)(C)NC(=O)CN2C=C(C(=O)[O-])C=N2)CC1	REAL300004527808	0	51	0.0	-84.66	383.24	6.52	-78.14
CCN1CC[NH+](CC(C)(C)NC(=O)CN2C=C(C(=O)[O-])C=N2)CC1	REAL300004527808	1	51	0.0	-85.23	380.58	5.98	-79.25
CC[NH+]1CCN(CC(C)(C)NC(=O)C2=CC=C(C=CC(=O)[O-])O2)CC1	REAL300004527809	0	52	0.0	-60.26	395.59	7.97	-52.29
CC[NH+]1CCN(CC(C)(C)NC(=O)C2=CC=C(OCC(=O)[O-])C=C2)CC1	REAL300004527810	0	55	0.0	-73.16	407.49	8.65	-64.51
CCN1CC[NH+](CC(C)(C)NC(=O)C2=CC=C(OCC(=O)[O-])C=C2)CC1	REAL300004527810	1	55	0.0	-76.74	403.56	8.14	-68.60
CC[NH+]1CCN(CC(C)(C)NC(=O)CCSCC(=O)[O-])CC1	REAL300004527811	0	51	0.0	-71.09	386.34	7.57	-63.52
CCN1CC[NH+](CC(C)(C)NC(=O)CCSCC(=O)[O-])CC1	REAL300004527811	1	51	0.0	-73.26	382.42	7.02	-66.24
CC[NH+]1CCN(CC(C)(C)NC(=O)C2=CC=C(C(=O)[O-])C=N2)CC1	REAL300004527812	0	50	0.0	-61.47	373.45	6.65	-54.82
CC[NH+]1CCN(CC(C)(C)NC(=O)COCC(=O)[O-])CC1	REAL300004527813	0	48	0.0	-80.11	355.44	6.09	-74.02
CCN1CC[NH+](CC(C)(C)NC(=O)COCC(=O)[O-])CC1	REAL300004527813	1	48	0.0	-79.79	351.52	5.56	-74.23
CC[NH+]1CCN(CC(C)(C)NC(=O)C2=CC(C(=O)[O-])=NN2C)CC1	REAL300004527814	0	51	0.0	-83.54	371.26	5.90	-77.64
CC[NH+]1CCN(CC(C)(C)NC(=O)[C@H]2C[C@@H](C)[C@H](C(=O)[O-])O2)CC1	REAL300004527815	0	55	0.0	-78.73	399.23	7.78	-70.95
CCN1CC[NH+](CC(C)(C)NC(=O)[C@H]2C[C@@H](C)[C@H](C(=O)[O-])O2)CC1	REAL300004527815	1	55	0.0	-81.00	394.48	7.21	-73.79
CC[NH+]1CCN(CC(C)(C)NC(=O)C2=CC=C(CC(=O)[O-])C=C2)CC1	REAL300004527816	0	54	0.0	-68.55	398.67	9.15	-59.40
CCN1CC[NH+](CC(C)(C)NC(=O)C2=CC=C(CC(=O)[O-])C=C2)CC1	REAL300004527816	1	54	0.0	-72.88	394.74	8.63	-64.25
CC[NH+]1CCN(CC(C)(C)NC(=O)C2=CC=C(C=CC(=O)[O-])C=C2)CC1	REAL300004527817	0	55	0.0	-74.33	408.57	9.66	-64.67
CCN1CC[NH+](CC(C)(C)NC(=O)C2=CC=C(C=CC(=O)[O-])C=C2)CC1	REAL300004527817	1	55	0.0	-78.59	404.63	9.14	-69.45
CC[NH+]1CCN(CC(C)(C)NC(=O)C=CC2=CC(C(=O)[O-])=CO2)CC1	REAL300004527818	0	52	0.0	-74.65	395.55	7.82	-66.83
CCN1CC[NH+](CC(C)(C)NC(=O)C=CC2=CC(C(=O)[O-])=CO2)CC1	REAL300004527818	1	52	0.0	-76.97	391.64	7.30	-69.67
CC[NH+]1CCN(CC(C)(C)NC(=O)COCC2=C(C(=O)[O-])N=CO2)CC1	REAL300004527819	0	54	0.0	-82.19	409.27	3.97	-78.22
CCN1CC[NH+](CC(C)(C)NC(=O)COCC2=C(C(=O)[O-])N=CO2)CC1	REAL300004527819	1	54	0.0	-83.06	406.57	3.43	-79.63
CC[NH+]1CCN(CC(C)(C)NC(=O)C=CC2=CC=C(C(=O)[O-])O2)CC1	REAL300004527820	0	52	0.0	-65.65	396.67	8.25	-57.40
CCN1CC[NH+](CC(C)(C)NC(=O)C=CC2=CC=C(C(=O)[O-])O2)CC1	REAL300004527820	1	52	0.0	-71.34	393.18	7.66	-63.68
CC[NH+]1CCN(CC(C)(C)NC(=O)[C@H]2CC[C@@H](C(=O)[O-])C2)CC1	REAL300004527821	0	54	0.0	-82.48	383.77	7.88	-74.60
CCN1CC[NH+](CC(C)(C)NC(=O)[C@H]2CC[C@@H](C(=O)[O-])C2)CC1	REAL300004527821	1	54	0.0	-81.65	379.90	7.24	-74.41
CC[NH+]1CCN(CC(C)(C)NC(=O)C2=CC=C(C)C(C(=O)[O-])=C2)CC1	REAL300004527822	0	54	0.0	-85.60	392.05	8.92	-76.68
CCN1CC[NH+](CC(C)(C)NC(=O)C2=CC=C(C)C(C(=O)[O-])=C2)CC1	REAL300004527822	1	54	0.0	-86.33	388.93	8.30	-78.03
CC[NH+]1CCN(CC(C)(C)NC(=O)C2=CN=CC(C(=O)[O-])=C2)CC1	REAL300004527823	0	50	0.0	-76.53	371.65	6.58	-69.95
CCN1CC[NH+](CC(C)(C)NC(=O)C2=CN=CC(C(=O)[O-])=C2)CC1	REAL300004527823	1	50	0.0	-79.08	367.74	6.04	-73.04
CC[NH+]1CCN(CC(C)(C)NC(=O)C2=CC(C(=O)[O-])=CN=C2C)CC1	REAL300004527824	0	53	0.0	-54.42	387.49	7.24	-47.18
CCN1CC[NH+](CC(C)(C)NC(=O)C2=CC(C(=O)[O-])=CN=C2C)CC1	REAL300004527824	1	53	0.0	-60.90	385.21	6.69	-54.21
CC[NH+]1CCN(CC(C)(C)NC(=O)CN2C=CC(C(=O)[O-])=N2)CC1	REAL300004527825	0	51	0.0	-99.45	382.58	6.55	-92.90
CCN1CC[NH+](CC(C)(C)NC(=O)CN2C=CC(C(=O)[O-])=N2)CC1	REAL300004527825	1	51	0.0	-97.57	378.64	6.01	-91.56
CC[NH+]1CCN(CC(C)(C)NC(=O)CCCN2C=CC(C(=O)[O-])=N2)CC1	REAL300004527826	0	57	0.0	-98.05	426.19	7.91	-90.14
CCN1CC[NH+](CC(C)(C)NC(=O)CCCN2C=CC(C(=O)[O-])=N2)CC1	REAL300004527826	1	57	0.0	-95.99	423.52	7.38	-88.61
CC[NH+]1CCN(CC(C)(C)NC(=O)[C@H]2CC[C@H]2C(=O)[O-])CC1	REAL300004527827	0	51	0.0	-48.50	355.43	6.81	-41.69
CCN1CC[NH+](CC(C)(C)NC(=O)[C@H]2CC[C@H]2C(=O)[O-])CC1	REAL300004527827	1	51	0.0	-49.82	357.63	6.67	-43.15
CC[NH+]1CCN(CC(C)(C)NC(=O)[C@H]2CC[C@@H](CCC(=O)[O-])O2)CC1	REAL300004527828	0	58	0.0	-84.53	420.65	8.18	-76.35
CCN1CC[NH+](CC(C)(C)NC(=O)[C@H]2CC[C@@H](CCC(=O)[O-])O2)CC1	REAL300004527828	1	58	0.0	-84.23	416.23	7.50	-76.73
CC[NH+]1CCN(CC(C)(C)NC(=O)CC[C@@H]2C[C@H](C(=O)[O-])CO2)CC1	REAL300004527829	0	58	0.0	-76.88	419.81	7.21	-69.67
CCN1CC[NH+](CC(C)(C)NC(=O)CC[C@@H]2C[C@H](C(=O)[O-])CO2)CC1	REAL300004527829	1	58	0.0	-76.59	415.05	6.63	-69.96
CC[NH+]1CCN(CC(C)(C)NC(=O)[C@H]2CC[C@H]2C(=O)[O-])CC1	REAL300004527830	0	51	0.0	-48.50	355.43	6.81	-41.69
CCN1CC[NH+](CC(C)(C)NC(=O)[C@H]2CC[C@H]2C(=O)[O-])CC1	REAL300004527830	1	51	0.0	-49.82	357.63	6.67	-43.15
CC[NH+]1CCN(CC(C)(C)NC(=O)C2=C(C)C=C(C(=O)[O-])O2)CC1	REAL300004527831	0	51	0.0	-57.78	380.73	7.45	-50.33
CC[NH+]1CCN(CC(C)(C)NC(=O)[C@@H]2C3C=CC(CC3)[C@@H]2C(=O)[O-])CC1	REAL300004527832	0	59	0.0	-73.71	407.81	9.42	-64.29
CCN1CC[NH+](CC(C)(C)NC(=O)[C@@H]2C3C=CC(CC3)[C@@H]2C(=O)[O-])CC1	REAL300004527832	1	59	0.0	-46.11	390.95	8.83	-37.28
CC[NH+]1CCN(CC(C)(C)NC(=O)C(C(=O)[O-])C(C)C)CC1	REAL300004527833	0	53	0.0	-51.44	377.38	7.38	-44.06
CCN1CC[NH+](CC(C)(C)NC(=O)C(C(=O)[O-])C(C)C)CC1	REAL300004527833	1	53	0.0	-57.33	373.46	6.85	-50.48
CC[NH+]1CCN(CC(C)(C)NC(=O)[C@H]2CCCC[C@H]2C(=O)[O-])CC1	REAL300004527834	0	57	0.0	-77.15	392.53	8.79	-68.36
CCN1CC[NH+](CC(C)(C)NC(=O)[C@H]2CCCC[C@H]2C(=O)[O-])CC1	REAL300004527834	1	57	0.0	-71.83	386.02	8.28	-63.55
CC[NH+]1CCN(CC(C)(C)NC(=O)C2=C(CC(=O)[O-])C3=CC=CC=C3N2)CC1	REAL300004527836	0	58	0.0	-87.60	428.63	9.09	-78.51
CCN1CC[NH+](CC(C)(C)NC(=O)C2=C(CC(=O)[O-])C3=CC=CC=C3N2)CC1	REAL300004527836	1	58	0.0	-84.04	425.96	8.56	-75.48
CC[NH+]1CCN(CC(C)(C)NC(=O)CN2C=C(C(=O)[O-])C3=CC=CC=C32)CC1	REAL300004527837	0	58	0.0	-98.54	434.53	10.49	-88.05
CCN1CC[NH+](CC(C)(C)NC(=O)CN2C=C(C(=O)[O-])C3=CC=CC=C32)CC1	REAL300004527837	1	58	0.0	-98.71	430.58	9.97	-88.74
CC[NH+]1CCN(CC(C)(C)NC(=O)C2CC3(CC3C(=O)[O-])C2)CC1	REAL300004527838	0	55	0.0	-86.63	394.45	9.36	-77.27
CCN1CC[NH+](CC(C)(C)NC(=O)C2CC3(CC3C(=O)[O-])C2)CC1	REAL300004527838	1	55	0.0	-81.11	391.78	8.84	-72.27
CC[NH+]1CCN(CC(C)(C)NC(=O)[C@H]2C[C@@H](C(=O)[O-])C2)CC1	REAL300004527839	0	51	0.0	-80.15	368.28	7.35	-72.80
CCN1CC[NH+](CC(C)(C)NC(=O)[C@H]2C[C@@H](C(=O)[O-])C2)CC1	REAL300004527839	1	51	0.0	-78.66	364.45	6.70	-71.96
CC[NH+]1CCN(CC(C)(C)NC(=O)[C@H]2C[C@]2(C(=O)[O-])C(C)C)CC1	REAL300004527840	0	57	0.0	-87.49	404.39	9.28	-78.21
CCN1CC[NH+](CC(C)(C)NC(=O)[C@H]2C[C@]2(C(=O)[O-])C(C)C)CC1	REAL300004527840	1	57	0.0	-80.53	403.53	8.86	-71.67
CC[NH+]1CCN(CC(C)(C)NC(=O)C2=CC(C(=O)[O-])=CC=C2C)CC1	REAL300004527841	0	54	0.0	-55.98	392.22	8.98	-47.00
CCN1CC[NH+](CC(C)(C)NC(=O)C2=CC(C(=O)[O-])=CC=C2C)CC1	REAL300004527841	1	54	0.0	-61.45	389.47	8.52	-52.93
CC[NH+]1CCN(CC(C)(C)NC(=O)C2CC(C)(C(=O)[O-])C2)CC1	REAL300004527842	0	54	0.0	-65.61	385.68	7.78	-57.83
CCN1CC[NH+](CC(C)(C)NC(=O)C2CC(C)(C(=O)[O-])C2)CC1	REAL300004527842	1	54	0.0	-67.57	381.76	7.25	-60.32
CC[NH+]1CCN(CC(C)(C)NC(=O)C2=CC(C(=O)[O-])=NN2)CC1	REAL300004527843	0	48	0.0	-77.45	360.35	4.81	-72.64
CCN1CC[NH+](CC(C)(C)NC(=O)C2=CC(C(=O)[O-])=NN2)CC1	REAL300004527843	1	48	0.0	-81.11	357.68	4.28	-76.83
CC[NH+]1CCN(CC(C)(C)NC(=O)C2=CN=CC(C(=O)[O-])=C2C)CC1	REAL300004527844	0	53	0.0	-73.73	381.51	7.14	-66.59
CCN1CC[NH+](CC(C)(C)NC(=O)C2=CN=CC(C(=O)[O-])=C2C)CC1	REAL300004527844	1	53	0.0	-76.79	379.67	6.59	-70.20
CCCC(C(=O)[O-])C(=O)NC(C)(C)CN1CC[NH+](CC)CC1	REAL300004527845	0	53	0.0	-52.11	382.80	7.59	-44.52
CCCC(C(=O)[O-])C(=O)NC(C)(C)C[NH+]1CCN(CC)CC1	REAL300004527845	1	53	0.0	-52.91	378.88	7.05	-45.86
CC[NH+]1CCN(CC(C)(C)NC(=O)C2=CC=C(C(=O)[O-])C=C2C)CC1	REAL300004527846	0	54	0.0	-72.16	392.21	8.97	-63.19
CCN1CC[NH+](CC(C)(C)NC(=O)C2=CC=C(C(=O)[O-])C=C2C)CC1	REAL300004527846	1	54	0.0	-76.77	389.39	8.41	-68.36
CC[NH+]1CCN(CC(C)(C)NC(=O)C2=CC=C(C(=O)[O-])C=C2Cl)CC1	REAL300004527847	0	51	0.0	-71.52	388.97	8.88	-62.64
CCN1CC[NH+](CC(C)(C)NC(=O)C2=CC=C(C(=O)[O-])C=C2Cl)CC1	REAL300004527847	1	51	0.0	-75.49	386.26	8.34	-67.15
CC[NH+]1CCN(CC(C)(C)NC(=O)C2CC3(CC(C(=O)[O-])C3)C2)CC1	REAL300004527848	0	58	0.0	-76.65	417.96	9.26	-67.39
CCN1CC[NH+](CC(C)(C)NC(=O)C2CC3(CC(C(=O)[O-])C3)C2)CC1	REAL300004527848	1	58	0.0	-78.56	414.79	8.69	-69.87
CC[NH+]1CCN(CC(C)(C)NC(=O)C2=CC(OC)=CC(C(=O)[O-])=N2)CC1	REAL300004527849	0	54	0.0	-53.87	404.34	5.96	-47.91
CC[NH+]1CCN(CC(C)(C)NC(=O)C2=CC=C(C(=O)[O-])N2C)CC1	REAL300004527850	0	52	0.0	-63.03	370.15	7.38	-55.65
CCN1CC[NH+](CC(C)(C)NC(=O)C2=CC=C(C(=O)[O-])N2C)CC1	REAL300004527850	1	52	0.0	-68.30	368.60	6.82	-61.48
CC[NH+]1CCN(CC(C)(C)NC(=O)C2=CC=C(CCC(=O)[O-])C=C2)CC1	REAL300004527851	0	57	0.0	-72.54	420.07	9.95	-62.59
CCN1CC[NH+](CC(C)(C)NC(=O)C2=CC=C(CCC(=O)[O-])C=C2)CC1	REAL300004527851	1	57	0.0	-76.05	416.13	9.43	-66.62
CC[NH+]1CCN(CC(C)(C)NC(=O)CC2(CC(=O)[O-])CC2)CC1	REAL300004527852	0	54	0.0	-70.57	386.71	8.00	-62.57
CCN1CC[NH+](CC(C)(C)NC(=O)CC2(CC(=O)[O-])CC2)CC1	REAL300004527852	1	54	0.0	-67.46	385.20	7.44	-60.02
CC[NH+]1CCN(CC(C)(C)NC(=O)C2CC3(C2)C(C(=O)[O-])C3(F)F)CC1	REAL300004527853	0	55	0.0	-84.94	406.10	9.40	-75.54
CCN1CC[NH+](CC(C)(C)NC(=O)C2CC3(C2)C(C(=O)[O-])C3(F)F)CC1	REAL300004527853	1	55	0.0	-76.56	406.67	8.33	-68.23
CC[NH+]1CCN(CC(C)(C)NC(=O)C2=CSC(C(=O)[O-])=N2)CC1	REAL300004527854	0	47	0.0	-54.14	366.15	5.53	-48.61
CC[NH+]1CCN(CC(C)(C)NC(=O)C(OC)C(=O)[O-])CC1	REAL300004527855	0	48	0.0	-64.08	352.55	5.93	-58.15
CCN1CC[NH+](CC(C)(C)NC(=O)C(OC)C(=O)[O-])CC1	REAL300004527855	1	48	0.0	-53.81	344.19	5.27	-48.54
CC[NH+]1CCN(CC(C)(C)NC(=O)[C@@]2(C)C[C@H]2C(=O)[O-])CC1	REAL300004527856	0	51	0.0	-87.38	368.85	7.74	-79.64
CCN1CC[NH+](CC(C)(C)NC(=O)[C@@]2(C)C[C@H]2C(=O)[O-])CC1	REAL300004527856	1	51	0.0	-56.74	362.63	7.19	-49.55
CC[NH+]1CCN(CC(C)(C)NC(=O)C2=C(C)SC(C(=O)[O-])=C2)CC1	REAL300004527857	0	51	0.0	-58.15	385.26	8.22	-49.93
CCN1CC[NH+](CC(C)(C)NC(=O)C2=C(C)SC(C(=O)[O-])=C2)CC1	REAL300004527857	1	51	0.0	-63.66	381.83	7.70	-55.96
CC[NH+]1CCN(CC(C)(C)NC(=O)C2=CC3=C(SC(C(=O)[O-])=C3)S2)CC1	REAL300004527858	0	51	0.0	-74.89	406.29	8.95	-65.94
CC[NH+]1CCN(CC(C)(C)NC(=O)C2=CC(OC)=CC(C(=O)[O-])=C2Cl)CC1	REAL300004527859	0	55	0.0	-77.93	413.75	8.06	-69.87
CCN1CC[NH+](CC(C)(C)NC(=O)C2=CC(OC)=CC(C(=O)[O-])=C2Cl)CC1	REAL300004527859	1	55	0.0	-79.25	411.29	7.53	-71.72
CC[NH+]1CCN(CC(C)(C)NC(=O)C2=CC3=C(C(=O)[O-])C=CC=C3S2)CC1	REAL300004527860	0	54	0.0	-86.19	411.65	9.66	-76.53
CC[NH+]1CCN(CC(C)(C)NC(=O)CCC2=CC=CN=C2C(=O)[O-])CC1	REAL300004527861	0	56	0.0	-69.18	409.58	7.77	-61.41
CCN1CC[NH+](CC(C)(C)NC(=O)CCC2=CC=CN=C2C(=O)[O-])CC1	REAL300004527861	1	56	0.0	-76.58	405.66	7.30	-69.28
CC[NH+]1CCN(CC(C)(C)NC(=O)/C=C/C2=CC=C(C(=O)[O-])C=C2)CC1	REAL300004527862	0	55	0.0	-77.57	411.00	9.57	-68.00
CCN1CC[NH+](CC(C)(C)NC(=O)/C=C/C2=CC=C(C(=O)[O-])C=C2)CC1	REAL300004527862	1	55	0.0	-80.70	408.34	9.04	-71.66
CC[NH+]1CCN(CC(C)(C)NC(=O)C2=CC3=C(N2)C(C(=O)[O-])=CS3)CC1	REAL300004527863	0	52	0.0	-59.26	402.12	7.43	-51.83
CCN1CC[NH+](CC(C)(C)NC(=O)C2=CC3=C(N2)C(C(=O)[O-])=CS3)CC1	REAL300004527863	1	52	0.0	-65.25	397.74	6.86	-58.39
CC[NH+]1CCN(CC(C)(C)NC(=O)C2=CC3=C(C=C(C(=O)[O-])S3)N2)CC1	REAL300004527864	0	52	0.0	-73.20	401.84	7.53	-65.67
CCN1CC[NH+](CC(C)(C)NC(=O)C2=CC3=C(C=C(C(=O)[O-])S3)N2)CC1	REAL300004527864	1	52	0.0	-78.44	399.17	6.99	-71.45
CC[NH+]1CCN(CC(C)(C)NC(=O)C2=CC3=C(N2)C(C(=O)[O-])=CO3)CC1	REAL300004527865	0	52	0.0	-61.33	393.01	6.52	-54.81
CCN1CC[NH+](CC(C)(C)NC(=O)C2=CC3=C(N2)C(C(=O)[O-])=CO3)CC1	REAL300004527865	1	52	0.0	-66.78	390.34	5.99	-60.79
CC[NH+]1CCN(CC(C)(C)NC(=O)C2=CC=CC(C(=O)[O-])=C2C)CC1	REAL300004527866	0	54	0.0	-82.85	385.90	8.92	-73.93
CCN1CC[NH+](CC(C)(C)NC(=O)C2=CC=CC(C(=O)[O-])=C2C)CC1	REAL300004527866	1	54	0.0	-84.42	384.08	8.39	-76.03
CC[NH+]1CCN(CC(C)(C)NC(=O)C=CC2=CC=C(C(=O)[O-])N=C2)CC1	REAL300004527867	0	54	0.0	-78.09	406.78	7.79	-70.30
CCN1CC[NH+](CC(C)(C)NC(=O)C=CC2=CC=C(C(=O)[O-])N=C2)CC1	REAL300004527867	1	54	0.0	-82.08	402.87	7.26	-74.82
CC[NH+]1CCN(CC(C)(C)NC(=O)C2=CC(C(=O)[O-])=CS2)CC1	REAL300004527868	0	48	0.0	-79.81	369.25	7.38	-72.43
CC[NH+]1CCN(CC(C)(C)NC(=O)[C@@H]2[C@H]3CC[C@H](O3)[C@@H]2C(=O)[O-])CC1	REAL300004527869	0	56	0.0	-77.77	396.41	6.54	-71.23
CCN1CC[NH+](CC(C)(C)NC(=O)[C@@H]2[C@H]3CC[C@H](O3)[C@@H]2C(=O)[O-])CC1	REAL300004527869	1	56	0.0	-70.24	394.30	6.39	-63.85
CC[NH+]1CCN(CC(C)(C)NC(=O)C2=CC=CC3=C(C(=O)[O-])C=CC=C23)CC1	REAL300004527870	0	57	0.0	-80.24	411.63	10.43	-69.81
CCN1CC[NH+](CC(C)(C)NC(=O)C2=CC=CC3=C(C(=O)[O-])C=CC=C23)CC1	REAL300004527870	1	57	0.0	-84.33	410.01	9.92	-74.41
CC[NH+]1CCN(CC(C)(C)NC(=O)[C@@]2(C(C)C)C[C@H]2C(=O)[O-])CC1	REAL300004527871	0	57	0.0	-68.32	393.26	9.20	-59.12
CCN1CC[NH+](CC(C)(C)NC(=O)[C@@]2(C(C)C)C[C@H]2C(=O)[O-])CC1	REAL300004527871	1	57	0.0	-64.17	393.05	8.36	-55.81
CC[NH+]1CCN(CC(C)(C)NC(=O)CC2=CC=C(C(=O)[O-])C=C2C)CC1	REAL300004527872	0	57	0.0	-89.51	417.87	9.50	-80.01
CCN1CC[NH+](CC(C)(C)NC(=O)CC2=CC=C(C(=O)[O-])C=C2C)CC1	REAL300004527872	1	57	0.0	-90.89	413.95	8.98	-81.91
CC[NH+]1CCN(CC(C)(C)NC(=O)CC2=CC(C(=O)[O-])=CS2)CC1	REAL300004527873	0	51	0.0	-82.11	392.72	8.19	-73.92
CCN1CC[NH+](CC(C)(C)NC(=O)CC2=CC(C(=O)[O-])=CS2)CC1	REAL300004527873	1	51	0.0	-83.40	390.05	7.66	-75.74
CC[NH+]1CCN(CC(C)(C)NC(=O)CC2=CC=C(C(=O)[O-])C(F)=C2)CC1	REAL300004527874	0	54	0.0	-90.92	405.72	9.08	-81.84
CCN1CC[NH+](CC(C)(C)NC(=O)CC2=CC=C(C(=O)[O-])C(F)=C2)CC1	REAL300004527874	1	54	0.0	-91.45	403.05	8.55	-82.90
CC[NH+]1CCN(CC(C)(C)NC(=O)[C@H]2[C@@H](C(=O)[O-])C2(C)C)CC1	REAL300004527875	0	54	0.0	-75.80	382.23	7.93	-67.87
CCN1CC[NH+](CC(C)(C)NC(=O)[C@H]2[C@@H](C(=O)[O-])C2(C)C)CC1	REAL300004527875	1	54	0.0	-52.35	375.57	7.59	-44.76
CC[NH+]1CCN(CC(C)(C)NC(=O)C2=C3CCCCC3=C(C(=O)[O-])S2)CC1	REAL300004527876	0	58	0.0	-63.99	425.49	9.92	-54.07
O=C([O-])C1CCC[N@@H+](CC(=O)NCC(O)CS(=O)(=O)C2=CC=CS2)C1	REAL300004527949	0	47	0.0	-56.78	394.02	2.12	-54.66
O=C([O-])C1CCC[N@H+](CC(=O)NCC(O)CS(=O)(=O)C2=CC=CS2)C1	REAL300004527949	1	47	0.0	-57.12	393.03	1.50	-55.62
CC(C)[NH+]1CCC(N2CCN(C(=O)C3=CC=C(C(=O)[O-])C=C3)CC2)CC1	REAL300004527988	0	55	0.0	-72.47	396.61	8.66	-63.81
CC(C)[NH+]1CCC(N2CCN(C(=O)C3=CC=CC(OCC(=O)[O-])=C3)CC2)CC1	REAL300004527989	0	59	0.0	-80.18	427.71	8.93	-71.25
CC(C)[NH+]1CCC(N2CCN(C(=O)C3=CC=CC(C(=O)[O-])=C3)CC2)CC1	REAL300004527990	0	55	0.0	-83.21	396.61	8.64	-74.57
CC(C)[NH+]1CCC(N2CCN(C(=O)C3=CC=C(C(=O)[O-])S3)CC2)CC1	REAL300004527991	0	52	0.0	-68.98	389.59	7.81	-61.17
CC(C)[NH+]1CCC(N2CCN(C(=O)C3=CC=CC(C(=O)[O-])=N3)CC2)CC1	REAL300004527992	0	54	0.0	-63.66	393.99	7.73	-55.93
CC(C)[NH+]1CCC(N2CCN(C(=O)CCC3=CC=C(C(=O)[O-])C=C3)CC2)CC1	REAL300004527993	0	61	0.0	-76.77	437.83	10.09	-66.68
CC(C)[NH+]1CCC(N2CCN(C(=O)C3=CC=NC(C(=O)[O-])=C3)CC2)CC1	REAL300004527994	0	54	0.0	-80.88	386.89	6.45	-74.43
CC(C)[NH+]1CCC(N2CCN(C(=O)C=CC3=CC=C(C(=O)[O-])C=C3)CC2)CC1	REAL300004527995	0	59	0.0	-76.93	431.91	10.22	-66.71
CC(C)[NH+]1CCC(N2CCN(C(=O)C3=CC=C(C(=O)[O-])O3)CC2)CC1	REAL300004527996	0	52	0.0	-63.64	378.46	7.23	-56.41
CC(C)[NH+]1CCC(N2CCN(C(=O)CCC3=CC=CC=C3C(=O)[O-])CC2)CC1	REAL300004527997	0	61	0.0	-73.93	435.89	10.30	-63.63
CC(C)[NH+]1CCC(N2CCN(C(=O)CC3=CC=CC(C(=O)[O-])=C3)CC2)CC1	REAL300004527998	0	58	0.0	-85.21	423.13	9.73	-75.48
CC(C)[NH+]1CCC(N2CCN(C(=O)C3(C(=O)[O-])CC3)CC2)CC1	REAL300004527999	0	52	0.0	-66.17	363.54	6.76	-59.41
CC(C)[NH+]1CCC(N2CCN(C(=O)C3(C(=O)[O-])CC3)CC2)CC1	REAL300004528000	0	52	0.0	-66.17	363.54	6.76	-59.41
CC(C)[NH+]1CCC(N2CCN(C(=O)C3CCCC(C(=O)[O-])C3)CC2)CC1	REAL300004528001	0	61	0.0	-72.53	407.28	8.36	-64.17
CC(C)[NH+]1CCC(N2CCN(C(=O)C3=CC=C(C(=O)[O-])N=C3)CC2)CC1	REAL300004528002	0	54	0.0	-72.42	392.57	6.79	-65.63
CC(C)[NH+]1CCC(N2CCN(C(=O)C3=CC=C(C(=O)[O-])C=N3)CC2)CC1	REAL300004528003	0	54	0.0	-64.76	393.28	7.75	-57.01
CC(C)[NH+]1CCC(N2CCN(C(=O)CC(C)(C)CC(=O)[O-])CC2)CC1	REAL300004528004	0	60	0.0	-73.96	407.62	8.49	-65.47
CC(C)[NH+]1CCC(N2CCN(C(=O)C3=CC=C(C(=O)[O-])C=C3F)CC2)CC1	REAL300004528005	0	55	0.0	-71.63	404.55	8.78	-62.85
CC(C)[NH+]1CCC(N2CCN(C(=O)C3=CN=C(C(=O)[O-])C=N3)CC2)CC1	REAL300004528006	0	53	0.0	-67.24	384.89	5.71	-61.53
CC(C)[NH+]1CCC(N2CCN(C(=O)[C@H]3CC[C@H](C(=O)[O-])CC3)CC2)CC1	REAL300004528007	0	61	0.0	-72.07	416.38	8.67	-63.40
CC(C)[NH+]1CCC(N2CCN(C(=O)C3CCC(C(=O)[O-])CC3)CC2)CC1	REAL300004528008	0	61	0.0	-83.47	413.02	8.85	-74.62
CC(C)[NH+]1CCC(N2CCN(C(=O)CC3=CC=C(C(=O)[O-])C=C3)CC2)CC1	REAL300004528009	0	58	0.0	-85.10	423.13	9.74	-75.36
CC(C)[NH+]1CCC(N2CCN(C(=O)CN3C=C(C(=O)[O-])N=N3)CC2)CC1	REAL300004528010	0	54	0.0	-88.16	393.86	5.22	-82.94
CC1=NC(C(=O)N2CCN(C3CC[NH+](C(C)C)CC3)CC2)=CC=C1C(=O)[O-]	REAL300004528011	0	57	0.0	-66.83	413.47	8.40	-58.43
CC(C)[NH+]1CCC(N2CCN(C(=O)C3=CC=C(C(=O)[O-])C=C3)CC2)CC1	REAL300004528012	0	55	0.0	-72.47	396.61	8.66	-63.81
CC(C)[NH+]1CCC(N2CCN(C(=O)[C@H]3CC[C@@H](C(=O)[O-])C3)CC2)CC1	REAL300004528013	0	58	0.0	-82.36	399.73	8.19	-74.17
CC(C)[NH+]1CCC(N2CCN(C(=O)C3=CC=CC(CC(=O)[O-])=C3)CC2)CC1	REAL300004528014	0	58	0.0	-72.65	420.92	9.49	-63.16
CC(C)[NH+]1CCC(N2CCN(C(=O)C3=C(CC(=O)[O-])OC=C3)CC2)CC1	REAL300004528015	0	55	0.0	-83.07	400.99	7.73	-75.34
CC1=COC(CC(=O)[O-])=C1C(=O)N1CCN(C2CC[NH+](C(C)C)CC2)CC1	REAL300004528016	0	58	0.0	-60.47	418.72	8.25	-52.22
CC(C)[NH+]1CCC(N2CCN(C(=O)C3=CC(C(=O)[O-])=CC=N3)CC2)CC1	REAL300004528017	0	54	0.0	-74.81	393.48	7.78	-67.03
CC(C)[NH+]1CCC(N2CCN(C(=O)C34CC(C(=O)[O-])(C3)C4)CC2)CC1	REAL300004528018	0	56	0.0	-71.67	396.56	8.39	-63.28
CC(C)[NH+]1CCC(N2CCN(C(=O)C3(C(=O)[O-])CCC3)CC2)CC1	REAL300004528019	0	55	0.0	-64.50	376.79	7.40	-57.10
CC(C)[NH+]1CCC(N2CCN(C(=O)C(C)(C)C(=O)[O-])CC2)CC1	REAL300004528020	0	54	0.0	-60.42	368.19	6.88	-53.54
CC(C)[NH+]1CCC(N2CCN(C(=O)CC3CCC(C(=O)[O-])CC3)CC2)CC1	REAL300004528021	0	64	0.0	-71.76	434.93	9.73	-62.03
CC(C)[NH+]1CCC(N2CCN(C(=O)C34CCC(C(=O)[O-])(CC3)C4)CC2)CC1	REAL300004528022	0	62	0.0	-81.98	422.01	8.92	-73.06
CC(C)[NH+]1CCC(N2CCN(C(=O)C34CCC(C(=O)[O-])(CC3)CC4)CC2)CC1	REAL300004528023	0	65	0.0	-73.82	432.88	9.33	-64.49
CC(C)[NH+]1CCC(N2CCN(C(=O)CC(C)(C)CC(=O)[O-])CC2)CC1	REAL300004528024	0	60	0.0	-73.96	407.62	8.49	-65.47
CC(C)[NH+]1CCC(N2CCN(C(=O)CCCC(=O)[O-])CC2)CC1	REAL300004528025	0	54	0.0	-78.17	385.26	7.67	-70.50
CC(CC(=O)[O-])CC(=O)N1CCN(C2CC[NH+](C(C)C)CC2)CC1	REAL300004528026	0	57	0.0	-76.75	397.87	8.12	-68.63
CC(C)[NH+]1CCC(N2CCN(C(=O)C3=NOC(C(=O)[O-])=C3)CC2)CC1	REAL300004528027	0	51	0.0	-64.20	376.16	6.85	-57.35
CC(C)[NH+]1CCC(N2CCN(C(=O)C3(C(=O)[O-])CCCC3)CC2)CC1	REAL300004528028	0	58	0.0	-68.45	389.88	7.63	-60.82
CC1=C(C(=O)N2CCN(C3CC[NH+](C(C)C)CC3)CC2)C=C(C(=O)[O-])O1	REAL300004528029	0	55	0.0	-70.53	396.96	7.51	-63.02
CC1=C(C(=O)[O-])OC(C(=O)N2CCN(C3CC[NH+](C(C)C)CC3)CC2)=C1	REAL300004528030	0	55	0.0	-63.45	399.59	7.91	-55.54
CC(C)[NH+]1CCC(N2CCN(C(=O)CN3C=C(C(=O)[O-])C=N3)CC2)CC1	REAL300004528031	0	55	0.0	-83.37	405.17	7.16	-76.21
CC(C)[NH+]1CCC(N2CCN(C(=O)C3=CC=C(C=CC(=O)[O-])O3)CC2)CC1	REAL300004528032	0	56	0.0	-64.75	414.80	8.55	-56.20
CC(C)[NH+]1CCC(N2CCN(C(=O)C3(C(=O)[O-])CC4(CCC4)C3)CC2)CC1	REAL300004528033	0	62	0.0	-70.90	422.07	8.92	-61.98
CC(C)[NH+]1CCC(N2CCN(C(=O)C3=CC=C(OCC(=O)[O-])C=C3)CC2)CC1	REAL300004528034	0	59	0.0	-71.53	423.30	8.57	-62.96
CC(C)[NH+]1CCC(N2CCN(C(=O)CCSCC(=O)[O-])CC2)CC1	REAL300004528035	0	55	0.0	-71.18	401.59	7.79	-63.39
CC(C)[NH+]1CCC(N2CCN(C(=O)C3=CC=C(C(=O)[O-])C=N3)CC2)CC1	REAL300004528036	0	54	0.0	-64.76	393.28	7.75	-57.01
CC(C)[NH+]1CCC(N2CCN(C(=O)COCC(=O)[O-])CC2)CC1	REAL300004528037	0	52	0.0	-80.90	377.40	6.94	-73.96
CC(C)[NH+]1CCC(N2CCN(C(=O)C3=CC(C(=O)[O-])=NN3C)CC2)CC1	REAL300004528038	0	55	0.0	-72.22	393.55	6.17	-66.05
CC(C)[NH+]1CCC(N2CCN(C(=O)[C@H]3C[C@@H](C)[C@H](C(=O)[O-])O3)CC2)CC1	REAL300004528039	0	59	0.0	-81.47	413.51	8.17	-73.30
CC(C)[NH+]1CCC(N2CCN(C(=O)C(C)(C)CCC(=O)[O-])CC2)CC1	REAL300004528040	0	60	0.0	-80.82	407.49	8.03	-72.79
CC(C)[NH+]1CCC(N2CCN(C(=O)C3=CC=C(CC(=O)[O-])C=C3)CC2)CC1	REAL300004528041	0	58	0.0	-67.10	420.91	9.50	-57.60
CC(C)[NH+]1CCC(N2CCN(C(=O)C3=CC=C(C=CC(=O)[O-])C=C3)CC2)CC1	REAL300004528042	0	59	0.0	-74.00	428.68	9.94	-64.06
CC(C)[NH+]1CCC(N2CCN(C(=O)C=CC3=CC(C(=O)[O-])=CO3)CC2)CC1	REAL300004528043	0	56	0.0	-74.58	416.39	8.47	-66.11
CC(C)[NH+]1CCC(N2CCN(C(=O)C3=CC=CC=C3CCC(=O)[O-])CC2)CC1	REAL300004528044	0	61	0.0	-77.88	437.36	10.15	-67.73
CC(C)[NH+]1CCC(N2CCN(C(=O)COCC3=C(C(=O)[O-])N=CO3)CC2)CC1	REAL300004528045	0	58	0.0	-83.49	424.53	4.36	-79.13
CC(C)[NH+]1CCC(N2CCN(C(=O)C=CC3=CC=C(C(=O)[O-])O3)CC2)CC1	REAL300004528046	0	56	0.0	-69.47	417.95	8.82	-60.65
CC(C)[NH+]1CCC(N2CCN(C(=O)[C@H]3CC[C@@H](C(=O)[O-])C3)CC2)CC1	REAL300004528047	0	58	0.0	-82.36	399.73	8.19	-74.17
CC1=CC=C(C(=O)N2CCN(C3CC[NH+](C(C)C)CC3)CC2)C=C1C(=O)[O-]	REAL300004528048	0	58	0.0	-80.93	405.03	8.71	-72.22
CC(C)[NH+]1CCC(N2CCN(C(=O)C3=CN=CC(C(=O)[O-])=C3)CC2)CC1	REAL300004528049	0	54	0.0	-62.43	386.21	6.45	-55.98
CC1=NC=C(C(=O)[O-])C=C1C(=O)N1CCN(C2CC[NH+](C(C)C)CC2)CC1	REAL300004528050	0	57	0.0	-66.18	407.95	7.28	-58.90
CC(C)[NH+]1CCC(N2CCN(C(=O)CN3C=CC(C(=O)[O-])=N3)CC2)CC1	REAL300004528051	0	55	0.0	-98.56	398.10	6.75	-91.81
CC(C)[NH+]1CCC(N2CCN(C(=O)CCCN3C=CC(C(=O)[O-])=N3)CC2)CC1	REAL300004528052	0	61	0.0	-95.99	448.14	8.60	-87.39
CC(C)[NH+]1CCC(N2CCN(C(=O)[C@H]3CC[C@H]3C(=O)[O-])CC2)CC1	REAL300004528053	0	55	0.0	-71.56	380.91	7.56	-64.00
CC(C)[NH+]1CCC(N2CCN(C(=O)[C@H]3CC[C@@H](CCC(=O)[O-])O3)CC2)CC1	REAL300004528054	0	62	0.0	-84.87	432.37	8.37	-76.50
CC(C)[NH+]1CCC(N2CCN(C(=O)CC[C@@H]3C[C@H](C(=O)[O-])CO3)CC2)CC1	REAL300004528055	0	62	0.0	-75.51	437.01	7.64	-67.87
CC(C)[NH+]1CCC(N2CCN(C(=O)[C@H]3CC[C@H]3C(=O)[O-])CC2)CC1	REAL300004528056	0	55	0.0	-71.56	380.91	7.56	-64.00
CC(C)[NH+]1CCC(N2CCN(C(=O)[C@H]3C[C@H]3C(=O)[O-])CC2)CC1	REAL300004528057	0	52	0.0	-87.17	366.11	8.21	-78.96
CC1=C(C(=O)N2CCN(C3CC[NH+](C(C)C)CC3)CC2)OC(C(=O)[O-])=C1	REAL300004528058	0	55	0.0	-63.60	399.41	8.02	-55.58
CC(C)[NH+]1CCC(N2CCN(C(=O)[C@@H]3C4C=CC(CC4)[C@@H]3C(=O)[O-])CC2)CC1	REAL300004528059	0	63	0.0	-81.36	414.73	9.79	-71.57
CCC(C(=O)[O-])C(=O)N1CCN(C2CC[NH+](C(C)C)CC2)CC1	REAL300004528060	0	54	0.0	-65.66	377.56	7.32	-58.34
CC(C)C(C(=O)[O-])C(=O)N1CCN(C2CC[NH+](C(C)C)CC2)CC1	REAL300004528061	0	57	0.0	-65.95	395.09	7.86	-58.09
CC(C)[NH+]1CCC(N2CCN(C(=O)[C@H]3CCCC[C@H]3C(=O)[O-])CC2)CC1	REAL300004528062	0	61	0.0	-72.92	408.39	9.31	-63.61
CC(C)[NH+]1CCC(N2CCN(C(=O)[C@@H]3C[C@H]3C(=O)[O-])CC2)CC1	REAL300004528064	0	52	0.0	-72.42	371.50	7.34	-65.08
CC(C)[NH+]1CCC(N2CCN(C(=O)C3(C(=O)[O-])CC3C3=CC=CC=C3)CC2)CC1	REAL300004528065	0	62	0.0	-70.44	444.01	10.53	-59.91
CC(C)[NH+]1CCC(N2CCN(C(=O)C3CC4(CC4C(=O)[O-])C3)CC2)CC1	REAL300004528066	0	59	0.0	-82.50	414.91	8.95	-73.55
CC(C)[NH+]1CCC(N2CCN(C(=O)[C@H]3C[C@@H](C(=O)[O-])C3)CC2)CC1	REAL300004528067	0	55	0.0	-80.17	386.82	7.80	-72.37
CC(C)[NH+]1CCC(N2CCN(C(=O)[C@H]3C[C@]3(C(=O)[O-])C(C)C)CC2)CC1	REAL300004528068	0	61	0.0	-86.55	426.31	9.86	-76.69
CC1=CC=C(C(=O)[O-])C=C1C(=O)N1CCN(C2CC[NH+](C(C)C)CC2)CC1	REAL300004528069	0	58	0.0	-68.56	410.69	8.87	-59.69
CC(C)[NH+]1CCC(N2CCN(C(=O)C3CC(C)(C(=O)[O-])C3)CC2)CC1	REAL300004528070	0	58	0.0	-67.74	406.49	8.40	-59.34
CC(C)[NH+]1CCC(N2CCN(C(=O)C3=C(C(=O)[O-])SC=C3)CC2)CC1	REAL300004528071	0	52	0.0	-81.93	386.42	8.59	-73.34
CC(C)[NH+]1CCC(N2CCN(C(=O)C3=CC(C(=O)[O-])=NN3)CC2)CC1	REAL300004528072	0	52	0.0	-77.45	379.04	5.49	-71.96
CC1=C(C(=O)[O-])C=NC=C1C(=O)N1CCN(C2CC[NH+](C(C)C)CC2)CC1	REAL300004528073	0	57	0.0	-67.59	400.16	6.95	-60.64
CCCC(C(=O)[O-])C(=O)N1CCN(C2CC[NH+](C(C)C)CC2)CC1	REAL300004528074	0	57	0.0	-66.17	400.52	8.06	-58.11
CC1=CC(C(=O)[O-])=CC=C1C(=O)N1CCN(C2CC[NH+](C(C)C)CC2)CC1	REAL300004528075	0	58	0.0	-72.03	416.27	9.34	-62.69
CC(C)[NH+]1CCC(N2CCN(C(=O)C3=CC=C(C(=O)[O-])C=C3Cl)CC2)CC1	REAL300004528076	0	55	0.0	-70.37	413.18	9.19	-61.18
CC(C)[NH+]1CCC(N2CCN(C(=O)C3CC4(CC(C(=O)[O-])C4)C3)CC2)CC1	REAL300004528077	0	62	0.0	-75.60	435.67	9.64	-65.96
COC1=CC(C(=O)[O-])=NC(C(=O)N2CCN(C3CC[NH+](C(C)C)CC3)CC2)=C1	REAL300004528078	0	58	0.0	-60.97	423.36	7.10	-53.87
CC(C)[NH+]1CCC(N2CCN(C(=O)C3=CC=C(C(=O)[O-])N3C)CC2)CC1	REAL300004528079	0	56	0.0	-71.87	391.81	7.50	-64.37
CC(C)[NH+]1CCC(N2CCN(C(=O)C3(C(=O)[O-])CC=CC3)CC2)CC1	REAL300004528080	0	56	0.0	-67.55	382.90	7.57	-59.98
CC(C)[NH+]1CCC(N2CCN(C(=O)C3=CC=C(CCC(=O)[O-])C=C3)CC2)CC1	REAL300004528081	0	61	0.0	-70.77	442.31	10.31	-60.46
CC1=NNC(C(=O)N2CCN(C3CC[NH+](C(C)C)CC3)CC2)=C1C(=O)[O-]	REAL300004528082	0	55	0.0	-70.15	394.22	5.28	-64.87
CC1=C(C(=O)[O-])C(C(=O)N2CCN(C3CC[NH+](C(C)C)CC3)CC2)=NN1	REAL300004528082	1	55	0.0	-84.08	393.24	7.22	-76.86
CC(C)[NH+]1CCC(N2CCN(C(=O)CC3(CC(=O)[O-])CC3)CC2)CC1	REAL300004528083	0	58	0.0	-69.38	412.40	8.81	-60.57
CC(C)[NH+]1CCC(N2CCN(C(=O)C3CC4(C3)C(C(=O)[O-])C4(F)F)CC2)CC1	REAL300004528084	0	59	0.0	-73.11	431.41	9.47	-63.64
CC(C)[NH+]1CCC(N2CCN(C(=O)C3=CSC(C(=O)[O-])=N3)CC2)CC1	REAL300004528085	0	51	0.0	-59.69	384.89	6.68	-53.01
COC(C(=O)[O-])C(=O)N1CCN(C2CC[NH+](C(C)C)CC2)CC1	REAL300004528086	0	52	0.0	-67.59	369.56	6.39	-61.20
CC(C)[NH+]1CCC(N2CCN(C(=O)[C@@]3(C)C[C@H]3C(=O)[O-])CC2)CC1	REAL300004528087	0	55	0.0	-80.67	384.26	8.55	-72.12
CC1=C(C(=O)N2CCN(C3CC[NH+](C(C)C)CC3)CC2)C=C(C(=O)[O-])S1	REAL300004528088	0	55	0.0	-68.25	409.29	8.57	-59.68
CC1=C(C(=O)[O-])C=CC(F)=C1C(=O)N1CCN(C2CC[NH+](C(C)C)CC2)CC1	REAL300004528089	0	58	0.0	-62.67	416.35	8.89	-53.78
CC(C)[NH+]1CCC(N2CCN(C(=O)CCC3=CC=CN=C3C(=O)[O-])CC2)CC1	REAL300004528090	0	60	0.0	-81.29	432.03	8.52	-72.77
CC(C)[NH+]1CCC(N2CCN(C(=O)C34CC(C(=O)[O-])(C3)CO4)CC2)CC1	REAL300004528091	0	57	0.0	-68.44	399.68	6.44	-62.00
CC(C)[NH+]1CCC(N2CCN(C(=O)C(C)C(=O)[O-])CC2)CC1	REAL300004528092	0	51	0.0	-77.07	360.62	7.57	-69.50
CC(C)[NH+]1CCC(N2CCN(C(=O)/C=C/C3=CC=C(C(=O)[O-])C=C3)CC2)CC1	REAL300004528093	0	59	0.0	-76.77	431.87	10.22	-66.55
CC(C)[NH+]1CCC(N2CCN(C(=O)C3(C(=O)[O-])CC3C)CC2)CC1	REAL300004528094	0	55	0.0	-66.23	388.14	7.82	-58.41
CC(C)[NH+]1CCC(N2CCN(C(=O)C3(C(=O)[O-])CC4(CCC4)C3)CC2)CC1	REAL300004528095	0	62	0.0	-70.90	422.07	8.92	-61.98
CC(C)[NH+]1CCC(N2CCN(C(=O)C3=C(C(=O)[O-])C=NN3C)CC2)CC1	REAL300004528096	0	55	0.0	-74.32	405.10	6.36	-67.96
CC(C)[NH+]1CCC(N2CCN(C(=O)C3=CC4=C(N3)C(C(=O)[O-])=CO4)CC2)CC1	REAL300004528097	0	56	0.0	-65.14	405.33	6.95	-58.19
CC1=C(C(=O)[O-])C=CC=C1C(=O)N1CCN(C2CC[NH+](C(C)C)CC2)CC1	REAL300004528098	0	58	0.0	-76.52	411.52	9.24	-67.28
CC(C)[NH+]1CCC(N2CCN(C(=O)C=CC3=CC=C(C(=O)[O-])N=C3)CC2)CC1	REAL300004528099	0	58	0.0	-77.54	420.94	7.98	-69.56
C=C1CCC1(C(=O)[O-])C(=O)N1CCN(C2CC[NH+](C(C)C)CC2)CC1	REAL300004528100	0	56	0.0	-66.14	386.82	7.82	-58.32
CC(C)[NH+]1CCC(N2CCN(C(=O)C3=CC(C(=O)[O-])=CS3)CC2)CC1	REAL300004528101	0	52	0.0	-78.46	389.59	7.70	-70.76
CC(C)[NH+]1CCC(N2CCN(C(=O)[C@@H]3[C@H]4CC[C@H](O4)[C@@H]3C(=O)[O-])CC2)CC1	REAL300004528102	0	60	0.0	-82.15	417.66	7.37	-74.78
CC(C)[NH+]1CCC(N2CCN(C(=O)[C@@]3(C(C)C)C[C@H]3C(=O)[O-])CC2)CC1	REAL300004528103	0	61	0.0	-59.86	413.18	8.19	-51.67
CC1=CC(C(=O)[O-])=CC=C1CC(=O)N1CCN(C2CC[NH+](C(C)C)CC2)CC1	REAL300004528104	0	61	0.0	-86.31	439.82	10.20	-76.11
CC(C)[NH+]1CCC(N2CCN(C(=O)CC3=CC(C(=O)[O-])=CS3)CC2)CC1	REAL300004528105	0	55	0.0	-81.68	408.22	8.44	-73.24
CC(C)[NH+]1CCC(N2CCN(C(=O)CC3=CC=C(C(=O)[O-])C(F)=C3)CC2)CC1	REAL300004528106	0	58	0.0	-87.78	427.67	9.77	-78.01
CC(C)[NH+]1CCC(N2CCN(C(=O)[C@H]3[C@@H](C(=O)[O-])C3(C)C)CC2)CC1	REAL300004528107	0	58	0.0	-78.08	400.77	8.31	-69.77
CC(C)[NH+]1CCC(N2CCN(C(=O)C34CCC(C(=O)[O-])(CC3)CC4)CC2)CC1	REAL300004528108	0	65	0.0	-73.82	432.88	9.33	-64.49
O=C([O-])C1CCC[N@H+](CC(=O)NCCNC2=CC=CC(Br)=C2)C1	REAL300004528184	0	45	0.0	-52.13	373.12	6.97	-45.16
O=C([O-])C1CCC[N@@H+](CC(=O)NCCNC2=CC=CC(Br)=C2)C1	REAL300004528184	1	45	0.0	-51.47	372.48	6.95	-44.52
CC(C)C1=NN=C2C=CC(NC(=O)C[N@@H+]3CCCC(C(=O)[O-])C3)=CN21	REAL300004528306	1	48	0.0	-59.98	371.26	9.02	-50.96
CC(C)C1=NN=C2C=CC(NC(=O)C[N@H+]3CCCC(C(=O)[O-])C3)=CN21	REAL300004528306	1	48	0.0	-62.33	372.06	9.46	-52.87
CC(CCNC(=O)C1=CC=C(C(=O)[O-])C=C1)[N@H+](C)CC1=CC=CC=C1	REAL300004528358	0	49	0.0	-76.07	380.94	10.21	-65.86
CC(CCNC(=O)C1=CC=C(C(=O)[O-])C=C1)[N@@H+](C)CC1=CC=CC=C1	REAL300004528358	1	49	0.0	-76.11	381.59	10.20	-65.91
CC(CCNC(=O)C1=CC=CC(OCC(=O)[O-])=C1)[N@H+](C)CC1=CC=CC=C1	REAL300004528359	0	53	0.0	-81.43	412.08	10.46	-70.97
CC(CCNC(=O)C1=CC=CC(OCC(=O)[O-])=C1)[N@@H+](C)CC1=CC=CC=C1	REAL300004528359	1	53	0.0	-81.52	412.35	10.47	-71.05
CC(CCNC(=O)C1=CC=CC(C(=O)[O-])=C1)[N@H+](C)CC1=CC=CC=C1	REAL300004528360	0	49	0.0	-84.24	381.24	10.19	-74.05
CC(CCNC(=O)C1=CC=CC(C(=O)[O-])=C1)[N@@H+](C)CC1=CC=CC=C1	REAL300004528360	1	49	0.0	-84.31	381.62	10.17	-74.14
CC(CCNC(=O)C1=CC=C(C(=O)[O-])S1)[N@H+](C)CC1=CC=CC=C1	REAL300004528361	0	46	0.0	-69.14	375.65	9.35	-59.79
CC(CCNC(=O)C1=CC=C(C(=O)[O-])S1)[N@@H+](C)CC1=CC=CC=C1	REAL300004528361	1	46	0.0	-69.16	375.91	9.34	-59.82
CC(CCNC(=O)C1=CC=CC(C(=O)[O-])=N1)[N@H+](C)CC1=CC=CC=C1	REAL300004528362	0	48	0.0	-64.21	379.06	8.47	-55.74
CC(CCNC(=O)C1=CC=CC(C(=O)[O-])=N1)[N@@H+](C)CC1=CC=CC=C1	REAL300004528362	1	48	0.0	-64.37	379.39	8.48	-55.89
CC(CCNC(=O)CCC1=CC=C(C(=O)[O-])C=C1)[N@H+](C)CC1=CC=CC=C1	REAL300004528363	0	55	0.0	-79.64	427.65	11.67	-67.97
CC(CCNC(=O)CCC1=CC=C(C(=O)[O-])C=C1)[N@@H+](C)CC1=CC=CC=C1	REAL300004528363	1	55	0.0	-79.68	427.33	11.66	-68.02
CC(CCNC(=O)C1=CC=NC(C(=O)[O-])=C1)[N@H+](C)CC1=CC=CC=C1	REAL300004528364	0	48	0.0	-86.96	377.32	8.43	-78.53
CC(CCNC(=O)C1=CC=NC(C(=O)[O-])=C1)[N@@H+](C)CC1=CC=CC=C1	REAL300004528364	1	48	0.0	-87.09	377.71	8.41	-78.68
CC(CCNC(=O)C=CC1=CC=C(C(=O)[O-])C=C1)[N@H+](C)CC1=CC=CC=C1	REAL300004528365	0	53	0.0	-79.39	415.46	11.39	-68.00
CC(CCNC(=O)C=CC1=CC=C(C(=O)[O-])C=C1)[N@@H+](C)CC1=CC=CC=C1	REAL300004528365	1	53	0.0	-81.63	419.06	11.40	-70.23
CC(CCNC(=O)C1=CC(C(=O)[O-])=CC([N+](=O)[O-])=C1)[N@H+](C)CC1=CC=CC=C1	REAL300004528366	0	51	0.0	-64.39	412.43	10.88	-53.51
CC(CCNC(=O)C1=CC(C(=O)[O-])=CC([N+](=O)[O-])=C1)[N@@H+](C)CC1=CC=CC=C1	REAL300004528366	1	51	0.0	-63.65	409.76	10.85	-52.80
CC(CCNC(=O)C1=CC(C(=O)[O-])=CC([N+](=O)[O-])=C1)[N@H+](C)CC1=CC=CC=C1	REAL300004528367	0	51	0.0	-64.39	412.43	10.88	-53.51
CC(CCNC(=O)C1=CC(C(=O)[O-])=CC([N+](=O)[O-])=C1)[N@@H+](C)CC1=CC=CC=C1	REAL300004528367	1	51	0.0	-63.65	409.76	10.85	-52.80
CC(CCNC(=O)C1=CC=C(C(=O)[O-])O1)[N@H+](C)CC1=CC=CC=C1	REAL300004528368	0	46	0.0	-65.64	370.89	8.60	-57.04
CC(CCNC(=O)C1=CC=C(C(=O)[O-])O1)[N@@H+](C)CC1=CC=CC=C1	REAL300004528368	1	46	0.0	-65.66	371.01	8.60	-57.06
CC(CCNC(=O)CCC1=CC=CC=C1C(=O)[O-])[N@H+](C)CC1=CC=CC=C1	REAL300004528369	0	55	0.0	-73.65	421.59	11.43	-62.22
CC(CCNC(=O)CCC1=CC=CC=C1C(=O)[O-])[N@@H+](C)CC1=CC=CC=C1	REAL300004528369	1	55	0.0	-70.05	419.05	11.41	-58.64
CC1=CC(C(=O)NCCC(C)[N@H+](C)CC2=CC=CC=C2)=CC(C)=C1OCC(=O)[O-]	REAL300004528370	0	59	0.0	-80.44	459.74	12.05	-68.39
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CN(CC[N@@H+](C)C1CC1)C(=O)C1=CC(C(=O)[O-])=NN1C1=CC=CC=C1	REAL300004528746	1	47	0.0	-74.98	373.42	9.72	-65.26
CN(CC[N@H+](C)C1CC1)C(=O)CCC1=CC=CC=C1C(=O)[O-]	REAL300004528747	0	46	0.0	-67.30	357.51	10.22	-57.08
CN(CC[N@@H+](C)C1CC1)C(=O)CCC1=CC=CC=C1C(=O)[O-]	REAL300004528747	1	46	0.0	-66.74	357.78	10.23	-56.51
CC1=CC(C(=O)N(C)CC[N@H+](C)C2CC2)=CC(C)=C1OCC(=O)[O-]	REAL300004528748	0	50	0.0	-73.13	393.55	10.44	-62.69
CC1=CC(C(=O)N(C)CC[N@@H+](C)C2CC2)=CC(C)=C1OCC(=O)[O-]	REAL300004528748	1	50	0.0	-74.22	391.57	10.42	-63.80
CN(CC[N@H+](C)C1CC1)C(=O)C1=CC(Br)=CC(C(=O)[O-])=C1	REAL300004528749	0	40	0.0	-71.83	337.76	9.20	-62.63
CN(CC[N@@H+](C)C1CC1)C(=O)C1=CC(Br)=CC(C(=O)[O-])=C1	REAL300004528749	1	40	0.0	-72.36	339.68	9.23	-63.13
CN(CC[N@H+](C)C1CC1)C(=O)C1=CC=CC=C1C1=CC=CC=C1C(=O)[O-]	REAL300004528750	0	50	0.0	-55.49	384.30	11.72	-43.77
CN(CC[N@@H+](C)C1CC1)C(=O)C1=CC=CC=C1C1=CC=CC=C1C(=O)[O-]	REAL300004528750	1	50	0.0	-69.41	387.98	12.85	-56.56
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CN(CC[N@@H+](C)C1CC1)C(=O)C1=CC=C(OCC(=O)[O-])C=C1	REAL300004528755	1	44	0.0	-71.49	347.47	8.89	-62.60
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CN(CC[N@H+](C)C1CC1)C(=O)C1=CC=C(C=CC(=O)[O-])C=C1	REAL300004528757	0	44	0.0	-72.95	348.57	9.90	-63.05
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CN(CC[N@@H+](C)C1CC1)C(=O)C1=CC=CC=C1CCC(=O)[O-]	REAL300004528758	1	46	0.0	-65.07	357.89	10.06	-55.01
CN(CC[N@H+](C)C1CC1)C(=O)COCC1=C(C(=O)[O-])N=CO1	REAL300004528759	0	43	0.0	-75.44	353.13	4.78	-70.66
CN(CC[N@@H+](C)C1CC1)C(=O)COCC1=C(C(=O)[O-])N=CO1	REAL300004528759	1	43	0.0	-78.05	353.13	4.79	-73.26
CN(CC[N@H+](C)C1CC1)C(=O)CCCN1C=CC(C(=O)[O-])=N1	REAL300004528760	0	46	0.0	-86.20	370.05	8.55	-77.65
CN(CC[N@@H+](C)C1CC1)C(=O)CCCN1C=CC(C(=O)[O-])=N1	REAL300004528760	1	46	0.0	-87.43	370.04	8.55	-78.88
CN(CC[N@H+](C)C1CC1)C(=O)[C@@H]1C2C=CC(CC2)[C@@H]1C(=O)[O-]	REAL300004528761	0	48	0.0	-50.08	348.96	10.29	-39.79
CN(CC[N@@H+](C)C1CC1)C(=O)[C@@H]1C2C=CC(CC2)[C@@H]1C(=O)[O-]	REAL300004528761	1	48	0.0	-53.42	341.13	10.38	-43.04
CN(CC[N@H+](C)C1CC1)C(=O)C1(C(=O)[O-])CC1C1=CC=CC=C1	REAL300004528762	0	47	0.0	-56.78	361.02	10.36	-46.42
CN(CC[N@@H+](C)C1CC1)C(=O)C1(C(=O)[O-])CC1C1=CC=CC=C1	REAL300004528762	1	47	0.0	-57.74	361.02	10.37	-47.37
CN(CC[N@H+](C)C1CC1)C(=O)C1=C(CC(=O)[O-])C2=CC=CC=C2N1	REAL300004528763	0	47	0.0	-73.39	368.05	9.98	-63.41
CN(CC[N@@H+](C)C1CC1)C(=O)C1=C(CC(=O)[O-])C2=CC=CC=C2N1	REAL300004528763	1	47	0.0	-75.03	368.04	9.96	-65.07
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CN(CC[N@H+](C)C1CC1)C(=O)C1=CC=C(C(=O)[O-])C=C1Cl	REAL300004528765	0	40	0.0	-69.78	329.47	9.10	-60.68
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CN(CC[N@H+](C)C1CC1)C(=O)C1CC2(C1)C(C(=O)[O-])C2(F)F	REAL300004528768	0	44	0.0	-68.91	353.86	9.47	-59.44
CN(CC[N@@H+](C)C1CC1)C(=O)C1CC2(C1)C(C(=O)[O-])C2(F)F	REAL300004528768	1	44	0.0	-70.11	352.87	9.43	-60.68
CN(CC[N@H+](C)C1CC1)C(=O)C1=CC2=C(SC(C(=O)[O-])=C2)S1	REAL300004528769	0	40	0.0	-76.06	345.42	9.10	-66.96
CN(CC[N@@H+](C)C1CC1)C(=O)C1=CC2=C(SC(C(=O)[O-])=C2)S1	REAL300004528769	1	40	0.0	-76.57	345.57	9.07	-67.50
COC1=CC(C(=O)[O-])=C(Cl)C(C(=O)N(C)CC[N@H+](C)C2CC2)=C1	REAL300004528770	0	44	0.0	-71.71	354.55	8.28	-63.43
COC1=CC(C(=O)[O-])=C(Cl)C(C(=O)N(C)CC[N@@H+](C)C2CC2)=C1	REAL300004528770	1	44	0.0	-72.77	354.56	8.27	-64.50
CC1=C(C(=O)[O-])C=CC(F)=C1C(=O)N(C)CC[N@H+](C)C1CC1	REAL300004528771	0	43	0.0	-61.68	344.66	9.25	-52.43
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CC1=CC(C(=O)[O-])=CC=C1CC(=O)N(C)CC[N@@H+](C)C1CC1	REAL300004528780	1	46	0.0	-79.71	361.75	10.15	-69.56
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CC[N@@H+](CCC1CCN(C(=O)C2=CC(C(=O)[O-])=CS2)CC1)CC(C)C	REAL300004529131	1	55	0.0	-83.73	411.21	11.04	-72.69
CC[N@H+](CCC1CCN(C(=O)[C@@H]2[C@H]3CC[C@H](O3)[C@@H]2C(=O)[O-])CC1)CC(C)C	REAL300004529132	0	63	0.0	-82.25	443.71	10.74	-71.51
CC[N@@H+](CCC1CCN(C(=O)[C@@H]2[C@H]3CC[C@H](O3)[C@@H]2C(=O)[O-])CC1)CC(C)C	REAL300004529132	1	63	0.0	-76.32	439.59	11.07	-65.25
CC[N@H+](CCC1CCN(C(=O)[C@@]2(C(C)C)C[C@H]2C(=O)[O-])CC1)CC(C)C	REAL300004529133	0	64	0.0	-68.50	444.94	12.22	-56.28
CC[N@@H+](CCC1CCN(C(=O)[C@@]2(C(C)C)C[C@H]2C(=O)[O-])CC1)CC(C)C	REAL300004529133	1	64	0.0	-68.82	445.96	12.26	-56.56
CC[N@H+](CCC1CCN(C(=O)CC2=CC=C(C(=O)[O-])C=C2C)CC1)CC(C)C	REAL300004529134	0	64	0.0	-89.77	460.90	13.54	-76.23
CC[N@@H+](CCC1CCN(C(=O)CC2=CC=C(C(=O)[O-])C=C2C)CC1)CC(C)C	REAL300004529134	1	64	0.0	-89.93	465.94	13.81	-76.12
CC[N@H+](CCC1CCN(C(=O)CC2=CC(C(=O)[O-])=CS2)CC1)CC(C)C	REAL300004529135	0	58	0.0	-85.35	440.30	12.50	-72.85
CC[N@@H+](CCC1CCN(C(=O)CC2=CC(C(=O)[O-])=CS2)CC1)CC(C)C	REAL300004529135	1	58	0.0	-84.88	440.61	12.50	-72.38
CC[N@H+](CCC1CCN(C(=O)CC2=CC=C(C(=O)[O-])C(F)=C2)CC1)CC(C)C	REAL300004529136	0	61	0.0	-91.46	453.28	13.38	-78.08
CC[N@@H+](CCC1CCN(C(=O)CC2=CC=C(C(=O)[O-])C(F)=C2)CC1)CC(C)C	REAL300004529136	1	61	0.0	-91.18	453.77	13.35	-77.83
CC[N@H+](CCC1CCN(C(=O)[C@H]2[C@@H](C(=O)[O-])C2(C)C)CC1)CC(C)C	REAL300004529137	0	61	0.0	-74.89	430.13	12.18	-62.71
CC[N@@H+](CCC1CCN(C(=O)[C@H]2[C@@H](C(=O)[O-])C2(C)C)CC1)CC(C)C	REAL300004529137	1	61	0.0	-75.80	425.74	11.89	-63.91
CC[N@H+](CCC1CCN(C(=O)C23CCC(C(=O)[O-])(CC2)CC3)CC1)CC(C)C	REAL300004529138	0	68	0.0	-76.63	453.72	12.67	-63.96
CC[N@@H+](CCC1CCN(C(=O)C23CCC(C(=O)[O-])(CC2)CC3)CC1)CC(C)C	REAL300004529138	1	68	0.0	-76.67	457.96	12.92	-63.75
O=C([O-])C1CCC[N@H+](CC(=O)N(CC2=CC=C(N3C=NC=N3)C=C2)C2CC2)C1	REAL300004529203	0	53	0.0	-60.17	403.18	13.46	-46.71
O=C([O-])C1CCC[N@@H+](CC(=O)N(CC2=CC=C(N3C=NC=N3)C=C2)C2CC2)C1	REAL300004529203	1	53	0.0	-54.42	403.27	13.02	-41.40
CN(C)C1=CC=CC=C1CN(C)C(=O)C[N@@H+]1CCCC(C(=O)[O-])C1	REAL300004529313	0	51	0.0	-49.20	377.73	9.79	-39.41
CN(C)C1=CC=CC=C1CN(C)C(=O)C[N@H+]1CCCC(C(=O)[O-])C1	REAL300004529313	1	51	0.0	-46.18	381.79	9.57	-36.61
O=C([O-])C1CCC[N@H+](CC(=O)NC2CCN(C3=CC=CC=C3C(F)(F)F)C2)C1	REAL300004529423	0	52	0.0	-53.99	403.43	8.94	-45.05
O=C([O-])C1CCC[N@@H+](CC(=O)NC2CCN(C3=CC=CC=C3C(F)(F)F)C2)C1	REAL300004529423	1	52	0.0	-50.00	402.03	8.56	-41.44
COC1=CC(N2CCC(NC(=O)C[N@@H+]3CCCC(C(=O)[O-])C3)C2)=CC(OC)=C1	REAL300004529525	0	57	0.0	-51.48	429.84	5.85	-45.63
COC1=CC(N2CCC(NC(=O)C[N@H+]3CCCC(C(=O)[O-])C3)C2)=CC(OC)=C1	REAL300004529525	1	57	0.0	-52.12	431.83	5.89	-46.23
CN(C(=O)C[N@@H+]1CCCC(C(=O)[O-])C1)C1CCN(CC(F)(F)F)CC1	REAL300004529643	0	51	0.0	-48.52	376.96	7.05	-41.47
CN(C(=O)C[N@H+]1CCCC(C(=O)[O-])C1)C1CCN(CC(F)(F)F)CC1	REAL300004529643	1	51	0.0	-48.94	384.33	7.66	-41.28
O=C([O-])C1CCC[N@H+](CC(=O)NC2CCN(C3=CC=CC=C3F)C2)C1	REAL300004529770	0	49	0.0	-52.90	373.43	7.50	-45.40
O=C([O-])C1CCC[N@@H+](CC(=O)NC2CCN(C3=CC=CC=C3F)C2)C1	REAL300004529770	1	49	0.0	-49.43	372.63	7.07	-42.36
COC1=CC(F)=C(Br)C=C1NC(=O)C[N@@H+]1CCCC(C(=O)[O-])C1	REAL300004529884	1	41	0.0	-50.96	345.77	7.38	-43.58
COC1=CC(F)=C(Br)C=C1NC(=O)C[N@H+]1CCCC(C(=O)[O-])C1	REAL300004529884	1	41	0.0	-50.38	340.31	7.39	-42.99
C[NH+](C)C1CCN(C2=CC=C(NC(=O)C3=CC=C(C(=O)[O-])C=C3)C=C2)CC1	REAL300004529916	0	52	0.0	-77.71	395.33	9.34	-68.37
C[NH+](C)C1CCN(C2=CC=C(NC(=O)C3=CC=CC(OCC(=O)[O-])=C3)C=C2)CC1	REAL300004529917	0	56	0.0	-83.35	426.43	9.62	-73.73
C[NH+](C)C1CCN(C2=CC=C(NC(=O)C3=CC=CC(C(=O)[O-])=C3)C=C2)CC1	REAL300004529918	0	52	0.0	-86.43	395.35	9.34	-77.09
C[NH+](C)C1CCN(C2=CC=C(NC(=O)C3=CC=C(C(=O)[O-])S3)C=C2)CC1	REAL300004529919	0	49	0.0	-73.34	389.91	8.49	-64.85
C[NH+](C)C1CCN(C2=CC=C(NC(=O)C3=CC=CC(C(=O)[O-])=N3)C=C2)CC1	REAL300004529920	0	51	0.0	-74.80	393.73	7.61	-67.19
C[NH+](C)C1CCN(C2=CC=C(NC(=O)CCC3=CC=C(C(=O)[O-])C=C3)C=C2)CC1	REAL300004529921	0	58	0.0	-82.45	441.42	10.83	-71.62
C[NH+](C)C1CCN(C2=CC=C(NC(=O)C3=CC=NC(C(=O)[O-])=C3)C=C2)CC1	REAL300004529922	0	51	0.0	-88.11	391.72	7.56	-80.55
C[NH+](C)C1CCN(C2=CC=C(NC(=O)C=CC3=CC=C(C(=O)[O-])C=C3)C=C2)CC1	REAL300004529923	0	56	0.0	-81.62	429.84	10.54	-71.08
C[NH+](C)C1CCN(C2=CC=C(NC(=O)C3=CC=C(C(=O)[O-])O3)C=C2)CC1	REAL300004529924	0	49	0.0	-71.31	381.77	7.74	-63.57
C[NH+](C)C1CCN(C2=CC=C(NC(=O)CCC3=CC=CC=C3C(=O)[O-])C=C2)CC1	REAL300004529925	0	58	0.0	-78.89	433.02	10.56	-68.33
C[NH+](C)C1CCN(C2=CC=C(NC(=O)CC3=CC=CC(C(=O)[O-])=C3)C=C2)CC1	REAL300004529926	0	55	0.0	-85.79	420.04	10.01	-75.78
C[NH+](C)C1CCN(C2=CC=C(NC(=O)C3(C(=O)[O-])CC3)C=C2)CC1	REAL300004529927	0	49	0.0	-69.31	366.37	7.88	-61.43
C[NH+](C)C1CCN(C2=CC=C(NC(=O)C3(C(=O)[O-])CC3)C=C2)CC1	REAL300004529928	0	49	0.0	-69.31	366.37	7.88	-61.43
C[NH+](C)C1CCN(C2=CC=C(NC(=O)C3CCCC(C(=O)[O-])C3)C=C2)CC1	REAL300004529929	0	58	0.0	-86.06	414.99	9.40	-76.66
C[NH+](C)C1CCN(C2=CC=C(NC(=O)C3=CC=C(C(=O)[O-])N=C3)C=C2)CC1	REAL300004529930	0	51	0.0	-77.90	391.50	7.55	-70.35
C[NH+](C)C1CCN(C2=CC=C(NC(=O)C3=CC=C(C(=O)[O-])C=N3)C=C2)CC1	REAL300004529931	0	51	0.0	-70.61	393.03	7.60	-63.01
C[NH+](C)C1CCN(C2=CC=C(NC(=O)CC(C)(C)CC(=O)[O-])C=C2)CC1	REAL300004529932	0	57	0.0	-76.99	404.52	8.77	-68.22
C[NH+](C)C1CCN(C2=CC=C(NC(=O)C3=CC=C(C(=O)[O-])C=C3F)C=C2)CC1	REAL300004529933	0	52	0.0	-77.42	400.14	9.40	-68.02
C[NH+](C)C1CCN(C2=CC=C(NC(=O)C3=CN=C(C(=O)[O-])C=N3)C=C2)CC1	REAL300004529934	0	50	0.0	-72.31	388.60	5.75	-66.56
C[NH+](C)C1CCN(C2=CC=C(NC(=O)[C@H]3CC[C@H](C(=O)[O-])CC3)C=C2)CC1	REAL300004529935	0	58	0.0	-77.78	419.94	9.54	-68.24
C[NH+](C)C1CCN(C2=CC=C(NC(=O)C3CCC(C(=O)[O-])CC3)C=C2)CC1	REAL300004529936	0	58	0.0	-77.70	421.70	9.57	-68.13
C[NH+](C)C1CCN(C2=CC=C(NC(=O)CC3=CC=C(C(=O)[O-])C=C3)C=C2)CC1	REAL300004529937	0	55	0.0	-87.18	420.03	10.03	-77.15
C[NH+](C)C1CCN(C2=CC=C(NC(=O)CN3C=C(C(=O)[O-])N=N3)C=C2)CC1	REAL300004529938	0	51	0.0	-88.42	397.45	6.00	-82.42
CC1=NC(C(=O)NC2=CC=C(N3CCC([NH+](C)C)CC3)C=C2)=CC=C1C(=O)[O-]	REAL300004529939	0	54	0.0	-70.10	409.13	8.14	-61.96
C[NH+](C)C1CCN(C2=CC=C(NC(=O)C3=CC=C(C(=O)[O-])C=C3)C=C2)CC1	REAL300004529940	0	52	0.0	-77.71	395.33	9.34	-68.37
C[NH+](C)C1CCN(C2=CC=C(NC(=O)[C@H]3CC[C@@H](C(=O)[O-])C3)C=C2)CC1	REAL300004529941	0	55	0.0	-82.74	403.20	8.88	-73.86
C[NH+](C)C1CCN(C2=CC=C(NC(=O)C3=CC=CC(CC(=O)[O-])=C3)C=C2)CC1	REAL300004529942	0	55	0.0	-81.01	417.53	10.11	-70.90
C[NH+](C)C1CCN(C2=CC=C(NC(=O)C3=C(CC(=O)[O-])OC=C3)C=C2)CC1	REAL300004529943	0	52	0.0	-83.50	398.10	8.25	-75.25
CC1=COC(CC(=O)[O-])=C1C(=O)NC1=CC=C(N2CCC([NH+](C)C)CC2)C=C1	REAL300004529944	0	55	0.0	-81.28	424.93	8.87	-72.41
C[NH+](C)C1CCN(C2=CC=C(NC(=O)C3=CC(C(=O)[O-])=CC=N3)C=C2)CC1	REAL300004529945	0	51	0.0	-77.11	392.94	7.62	-69.49
C[NH+](C)C1CCN(C2=CC=C(NC(=O)C34CC(C(=O)[O-])(C3)C4)C=C2)CC1	REAL300004529946	0	53	0.0	-77.21	399.05	8.89	-68.32
C[NH+](C)C1CCN(C2=CC=C(NC(=O)C3(C(=O)[O-])CCC3)C=C2)CC1	REAL300004529947	0	52	0.0	-71.72	382.68	8.30	-63.42
C[NH+](C)C1CCN(C2=CC=C(NC(=O)C(C)(C)C(=O)[O-])C=C2)CC1	REAL300004529948	0	51	0.0	-83.42	375.28	8.43	-74.99
C[NH+](C)C1CCN(C2=CC=C(NC(=O)CC3CCC(C(=O)[O-])CC3)C=C2)CC1	REAL300004529949	0	61	0.0	-81.84	440.43	10.27	-71.57
C[NH+](C)C1CCN(C2=CC=C(NC(=O)C34CCC(C(=O)[O-])(CC3)C4)C=C2)CC1	REAL300004529950	0	59	0.0	-83.93	429.32	9.74	-74.19
C[NH+](C)C1CCN(C2=CC=C(NC(=O)C34CCC(C(=O)[O-])(CC3)CC4)C=C2)CC1	REAL300004529951	0	62	0.0	-78.75	439.23	10.20	-68.55
C[NH+](C)C1CCN(C2=CC=C(NC(=O)CC(C)(C)CC(=O)[O-])C=C2)CC1	REAL300004529952	0	57	0.0	-76.99	404.52	8.77	-68.22
C[NH+](C)C1CCN(C2=CC=C(NC(=O)CCCC(=O)[O-])C=C2)CC1	REAL300004529953	0	51	0.0	-81.04	382.17	7.95	-73.09
CC(CC(=O)[O-])CC(=O)NC1=CC=C(N2CCC([NH+](C)C)CC2)C=C1	REAL300004529954	0	54	0.0	-79.57	394.75	8.39	-71.18
C[NH+](C)C1CCN(C2=CC=C(NC(=O)C3=NOC(C(=O)[O-])=C3)C=C2)CC1	REAL300004529955	0	48	0.0	-68.75	376.49	6.90	-61.85
C[NH+](C)C1CCN(C2=CC=C(NC(=O)C3(C(=O)[O-])CCCC3)C=C2)CC1	REAL300004529956	0	55	0.0	-73.99	399.81	8.93	-65.06
CC1=C(C(=O)NC2=CC=C(N3CCC([NH+](C)C)CC3)C=C2)C=C(C(=O)[O-])O1	REAL300004529957	0	52	0.0	-74.46	398.77	8.49	-65.97
CC1=C(C(=O)[O-])OC(C(=O)NC2=CC=C(N3CCC([NH+](C)C)CC3)C=C2)=C1	REAL300004529958	0	52	0.0	-72.04	399.95	8.30	-63.74
C[NH+](C)C1CCN(C2=CC=C(NC(=O)CN3C=C(C(=O)[O-])C=N3)C=C2)CC1	REAL300004529959	0	52	0.0	-86.07	402.10	7.50	-78.57
C[NH+](C)C1CCN(C2=CC=C(NC(=O)C3=CC=C(C=CC(=O)[O-])O3)C=C2)CC1	REAL300004529960	0	53	0.0	-74.67	415.18	8.91	-65.76
C[NH+](C)C1CCN(C2=CC=C(NC(=O)C3(C(=O)[O-])CC4(CCC4)C3)C=C2)CC1	REAL300004529961	0	59	0.0	-71.38	426.29	9.98	-61.40
C[NH+](C)C1CCN(C2=CC=C(NC(=O)C3=CC=C(OCC(=O)[O-])C=C3)C=C2)CC1	REAL300004529962	0	56	0.0	-77.07	426.64	9.61	-67.46
C[NH+](C)C1CCN(C2=CC=C(NC(=O)CCSCC(=O)[O-])C=C2)CC1	REAL300004529963	0	52	0.0	-75.97	405.19	8.54	-67.43
C[NH+](C)C1CCN(C2=CC=C(NC(=O)C3=CC=C(C(=O)[O-])C=N3)C=C2)CC1	REAL300004529964	0	51	0.0	-70.61	393.03	7.60	-63.01
C[NH+](C)C1CCN(C2=CC=C(NC(=O)COCC(=O)[O-])C=C2)CC1	REAL300004529965	0	49	0.0	-83.61	374.29	7.11	-76.50
CN1N=C(C(=O)[O-])C=C1C(=O)NC1=CC=C(N2CCC([NH+](C)C)CC2)C=C1	REAL300004529966	0	52	0.0	-78.22	398.05	7.00	-71.22
C[C@@H]1C[C@H](C(=O)NC2=CC=C(N3CCC([NH+](C)C)CC3)C=C2)O[C@H]1C(=O)[O-]	REAL300004529967	0	56	0.0	-84.60	417.60	8.76	-75.84
C[NH+](C)C1CCN(C2=CC=C(NC(=O)C(C)(C)CCC(=O)[O-])C=C2)CC1	REAL300004529968	0	57	0.0	-82.18	413.36	8.88	-73.30
C[NH+](C)C1CCN(C2=CC=C(NC(=O)C3=CC=C(CC(=O)[O-])C=C3)C=C2)CC1	REAL300004529969	0	55	0.0	-75.43	417.81	10.10	-65.33
C[NH+](C)C1CCN(C2=CC=C(NC(=O)C3=CC=C(C=CC(=O)[O-])C=C3)C=C2)CC1	REAL300004529970	0	56	0.0	-78.83	427.70	10.62	-68.21
C[NH+](C)C1CCN(C2=CC=C(NC(=O)C=CC3=CC(C(=O)[O-])=CO3)C=C2)CC1	REAL300004529971	0	53	0.0	-77.65	414.70	8.79	-68.86
C[NH+](C)C1CCN(C2=CC=C(NC(=O)C3=CC=CC=C3CCC(=O)[O-])C=C2)CC1	REAL300004529972	0	58	0.0	-85.94	430.63	10.87	-75.07
C[NH+](C)C1CCN(C2=CC=C(NC(=O)C=CC3=CC=C(C(=O)[O-])O3)C=C2)CC1	REAL300004529973	0	53	0.0	-76.90	415.93	9.16	-67.74
C[NH+](C)C1CCN(C2=CC=C(NC(=O)[C@H]3CC[C@@H](C(=O)[O-])C3)C=C2)CC1	REAL300004529974	0	55	0.0	-82.74	403.20	8.88	-73.86
CC1=CC=C(C(=O)NC2=CC=C(N3CCC([NH+](C)C)CC3)C=C2)C=C1C(=O)[O-]	REAL300004529975	0	55	0.0	-85.67	411.14	9.87	-75.80
C[NH+](C)C1CCN(C2=CC=C(NC(=O)C3=CN=CC(C(=O)[O-])=C3)C=C2)CC1	REAL300004529976	0	51	0.0	-78.65	390.51	7.55	-71.10
CC1=NC=C(C(=O)[O-])C=C1C(=O)NC1=CC=C(N2CCC([NH+](C)C)CC2)C=C1	REAL300004529977	0	54	0.0	-69.71	406.64	8.21	-61.50
C[NH+](C)C1CCN(C2=CC=C(NC(=O)CN3C=CC(C(=O)[O-])=N3)C=C2)CC1	REAL300004529978	0	52	0.0	-98.47	401.43	7.51	-90.96
C[NH+](C)C1CCN(C2=CC=C(NC(=O)CCCN3C=CC(C(=O)[O-])=N3)C=C2)CC1	REAL300004529979	0	58	0.0	-97.13	445.03	8.88	-88.25
C[NH+](C)C1CCN(C2=CC=C(NC(=O)[C@H]3CC[C@H]3C(=O)[O-])C=C2)CC1	REAL300004529980	0	52	0.0	-77.14	383.27	8.16	-68.98
C[NH+](C)C1CCN(C2=CC=C(NC(=O)[C@H]3CC[C@@H](CCC(=O)[O-])O3)C=C2)CC1	REAL300004529981	0	59	0.0	-85.63	439.19	9.21	-76.42
C[NH+](C)C1CCN(C2=CC=C(NC(=O)CC[C@@H]3C[C@H](C(=O)[O-])CO3)C=C2)CC1	REAL300004529982	0	59	0.0	-79.59	438.16	8.14	-71.45
C[NH+](C)C1CCN(C2=CC=C(NC(=O)[C@H]3CC[C@H]3C(=O)[O-])C=C2)CC1	REAL300004529983	0	52	0.0	-77.14	383.27	8.16	-68.98
C[NH+](C)C1CCN(C2=CC=C(NC(=O)[C@H]3C[C@H]3C(=O)[O-])C=C2)CC1	REAL300004529984	0	49	0.0	-87.21	367.66	8.72	-78.49
CC1=C(C(=O)NC2=CC=C(N3CCC([NH+](C)C)CC3)C=C2)OC(C(=O)[O-])=C1	REAL300004529985	0	52	0.0	-71.84	399.87	8.40	-63.44
C[NH+](C)C1CCN(C2=CC=C(NC(=O)[C@@H]3C4C=CC(CC4)[C@@H]3C(=O)[O-])C=C2)CC1	REAL300004529986	0	60	0.0	-71.09	417.68	10.49	-60.60
CCC(C(=O)[O-])C(=O)NC1=CC=C(N2CCC([NH+](C)C)CC2)C=C1	REAL300004529987	0	51	0.0	-69.96	373.61	7.90	-62.06
CC(C)C(C(=O)[O-])C(=O)NC1=CC=C(N2CCC([NH+](C)C)CC2)C=C1	REAL300004529988	0	54	0.0	-69.75	391.37	8.37	-61.38
C[NH+](C)C1CCN(C2=CC=C(NC(=O)[C@H]3CCCC[C@H]3C(=O)[O-])C=C2)CC1	REAL300004529989	0	58	0.0	-81.13	408.54	9.97	-71.16
C[NH+](C)C1CCN(C2=CC=C(NC(=O)CN3CCCC(C(=O)[O-])C3)C=C2)CC1	REAL300004529990	1	60	0.0	-75.88	434.82	7.37	-68.51
C[NH+](C)C1CCN(C2=CC=C(NC(=O)[C@@H]3C[C@H]3C(=O)[O-])C=C2)CC1	REAL300004529991	0	49	0.0	-76.93	371.72	7.87	-69.06
C[NH+](C)C1CCN(C2=CC=C(NC(=O)C3CC4(CC4C(=O)[O-])C3)C=C2)CC1	REAL300004529992	0	56	0.0	-86.58	413.29	10.40	-76.18
C[NH+](C)C1CCN(C2=CC=C(NC(=O)[C@H]3C[C@@H](C(=O)[O-])C3)C=C2)CC1	REAL300004529993	0	52	0.0	-80.30	387.76	8.34	-71.96
CC(C)[C@@]1(C(=O)[O-])C[C@@H]1C(=O)NC1=CC=C(N2CCC([NH+](C)C)CC2)C=C1	REAL300004529994	0	58	0.0	-90.66	425.03	10.42	-80.24
CC1=CC=C(C(=O)[O-])C=C1C(=O)NC1=CC=C(N2CCC([NH+](C)C)CC2)C=C1	REAL300004529995	0	55	0.0	-73.60	411.70	10.01	-63.59
C[NH+](C)C1CCN(C2=CC=C(NC(=O)C3CC(C)(C(=O)[O-])C3)C=C2)CC1	REAL300004529996	0	55	0.0	-76.45	400.57	8.59	-67.86
C[NH+](C)C1CCN(C2=CC=C(NC(=O)C3=C(C(=O)[O-])SC=C3)C=C2)CC1	REAL300004529997	0	49	0.0	-87.93	382.72	9.20	-78.73
C[NH+](C)C1CCN(C2=CC=C(NC(=O)C3=CC(C(=O)[O-])=NN3)C=C2)CC1	REAL300004529998	0	49	0.0	-81.16	379.50	5.76	-75.40
C[NH+](C)C1CCN(C2=CC=C(NC(=O)C3=NNC(C(=O)[O-])=C3)C=C2)CC1	REAL300004529998	1	49	0.0	-70.86	380.42	5.71	-65.15
CC1=C(C(=O)[O-])C=NC=C1C(=O)NC1=CC=C(N2CCC([NH+](C)C)CC2)C=C1	REAL300004529999	0	54	0.0	-76.54	401.73	8.10	-68.44
CCCC(C(=O)[O-])C(=O)NC1=CC=C(N2CCC([NH+](C)C)CC2)C=C1	REAL300004530000	0	54	0.0	-73.05	401.53	8.54	-64.51
CC1=CC(C(=O)[O-])=CC=C1C(=O)NC1=CC=C(N2CCC([NH+](C)C)CC2)C=C1	REAL300004530001	0	55	0.0	-77.54	411.67	10.01	-67.53
C[NH+](C)C1CCN(C2=CC=C(NC(=O)C3CC4(CC(C(=O)[O-])C4)C3)C=C2)CC1	REAL300004530002	0	59	0.0	-79.65	436.58	10.20	-69.45
COC1=CC(C(=O)[O-])=NC(C(=O)NC2=CC=C(N3CCC([NH+](C)C)CC3)C=C2)=C1	REAL300004530003	0	55	0.0	-72.18	423.47	6.93	-65.25
CN1C(C(=O)[O-])=CC=C1C(=O)NC1=CC=C(N2CCC([NH+](C)C)CC2)C=C1	REAL300004530004	0	53	0.0	-73.00	396.30	8.73	-64.27
C[NH+](C)C1CCN(C2=CC=C(NC(=O)C3(C(=O)[O-])CC=CC3)C=C2)CC1	REAL300004530005	0	53	0.0	-71.50	392.93	8.70	-62.80
C[NH+](C)C1CCN(C2=CC=C(NC(=O)C3=CC=C(CCC(=O)[O-])C=C3)C=C2)CC1	REAL300004530006	0	58	0.0	-76.50	439.21	10.90	-65.60
CC1=C(C(=O)[O-])C(C(=O)NC2=CC=C(N3CCC([NH+](C)C)CC3)C=C2)=NN1	REAL300004530007	0	52	0.0	-84.41	393.53	7.18	-77.23
C[NH+](C)C1CCN(C2=CC=C(NC(=O)CC3(CC(=O)[O-])CC3)C=C2)CC1	REAL300004530008	0	55	0.0	-74.49	406.69	9.10	-65.39
C[NH+](C)C1CCN(C2=CC=C(NC(=O)C3=CSC(C(=O)[O-])=N3)C=C2)CC1	REAL300004530009	0	48	0.0	-70.85	385.01	6.49	-64.36
COC(C(=O)[O-])C(=O)NC1=CC=C(N2CCC([NH+](C)C)CC2)C=C1	REAL300004530010	0	49	0.0	-74.30	371.18	6.93	-67.37
C[NH+](C)C1CCN(C2=CC=C(NC(=O)[C@@]3(C)C[C@H]3C(=O)[O-])C=C2)CC1	REAL300004530011	0	52	0.0	-88.47	384.98	9.31	-79.16
CC1=C(C(=O)NC2=CC=C(N3CCC([NH+](C)C)CC3)C=C2)C=C(C(=O)[O-])S1	REAL300004530012	0	52	0.0	-73.20	404.89	9.18	-64.02
CC1=C(C(=O)[O-])C=CC(F)=C1C(=O)NC1=CC=C(N2CCC([NH+](C)C)CC2)C=C1	REAL300004530013	0	55	0.0	-73.52	423.61	9.73	-63.79
C[NH+](C)C1CCN(C2=CC=C(NC(=O)CCC3=CC=CN=C3C(=O)[O-])C=C2)CC1	REAL300004530014	0	57	0.0	-81.99	428.40	8.80	-73.19
C[NH+](C)C1CCN(C2=CC=C(NC(=O)C34CC(C(=O)[O-])(C3)CO4)C=C2)CC1	REAL300004530015	0	54	0.0	-72.56	405.59	6.92	-65.64
CC(C(=O)[O-])C(=O)NC1=CC=C(N2CCC([NH+](C)C)CC2)C=C1	REAL300004530016	0	48	0.0	-81.49	356.68	7.90	-73.59
C[NH+](C)C1CCN(C2=CC=C(NC(=O)/C=C/C3=CC=C(C(=O)[O-])C=C3)C=C2)CC1	REAL300004530017	0	56	0.0	-81.61	429.85	10.54	-71.07
CC1CC1(C(=O)[O-])C(=O)NC1=CC=C(N2CCC([NH+](C)C)CC2)C=C1	REAL300004530018	0	52	0.0	-70.47	386.61	8.48	-61.99
C[NH+](C)C1CCN(C2=CC=C(NC(=O)C3(C(=O)[O-])CC4(CCC4)C3)C=C2)CC1	REAL300004530019	0	59	0.0	-71.38	426.29	9.98	-61.40
CN1N=CC(C(=O)[O-])=C1C(=O)NC1=CC=C(N2CCC([NH+](C)C)CC2)C=C1	REAL300004530020	0	52	0.0	-77.58	401.47	6.77	-70.81
C[NH+](C)C1CCN(C2=CC=C(NC(=O)C3=CC4=C(N3)C(C(=O)[O-])=CO4)C=C2)CC1	REAL300004530021	0	53	0.0	-74.12	411.87	7.51	-66.61
CC1=C(C(=O)[O-])C=CC=C1C(=O)NC1=CC=C(N2CCC([NH+](C)C)CC2)C=C1	REAL300004530022	0	55	0.0	-83.09	406.42	9.88	-73.21
C[NH+](C)C1CCN(C2=CC=C(NC(=O)C=CC3=CC=C(C(=O)[O-])N=C3)C=C2)CC1	REAL300004530023	0	55	0.0	-83.47	425.61	8.76	-74.71
C=C1CCC1(C(=O)[O-])C(=O)NC1=CC=C(N2CCC([NH+](C)C)CC2)C=C1	REAL300004530024	0	53	0.0	-72.45	395.31	8.77	-63.68
C[NH+](C)C1CCN(C2=CC=C(NC(=O)C3=CC(C(=O)[O-])=CS3)C=C2)CC1	REAL300004530025	0	49	0.0	-81.90	388.84	8.35	-73.55
C[NH+](C)C1CCN(C2=CC=C(NC(=O)[C@@H]3[C@H]4CC[C@H](O4)[C@@H]3C(=O)[O-])C=C2)CC1	REAL300004530026	0	57	0.0	-81.55	415.71	7.51	-74.04
CC(C)[C@]1(C(=O)NC2=CC=C(N3CCC([NH+](C)C)CC3)C=C2)C[C@H]1C(=O)[O-]	REAL300004530027	0	58	0.0	-84.87	425.35	9.39	-75.48
CC1=CC(C(=O)[O-])=CC=C1CC(=O)NC1=CC=C(N2CCC([NH+](C)C)CC2)C=C1	REAL300004530028	0	58	0.0	-87.98	436.72	10.49	-77.49
C[NH+](C)C1CCN(C2=CC=C(NC(=O)CC3=CC(C(=O)[O-])=CS3)C=C2)CC1	REAL300004530029	0	52	0.0	-84.69	411.57	9.16	-75.53
C[NH+](C)C1CCN(C2=CC=C(NC(=O)CC3=CC=C(C(=O)[O-])C(F)=C3)C=C2)CC1	REAL300004530030	0	55	0.0	-89.46	424.58	10.05	-79.41
C[NH+](C)C1CCN(C2=CC=C(NC(=O)[C@H]3[C@@H](C(=O)[O-])C3(C)C)C=C2)CC1	REAL300004530031	0	55	0.0	-79.69	402.04	8.89	-70.80
C[NH+](C)C1CCN(C2=CC=C(NC(=O)C34CCC(C(=O)[O-])(CC3)CC4)C=C2)CC1	REAL300004530032	0	62	0.0	-78.75	439.23	10.20	-68.55
O=C([O-])C1CCC[N@H+](CC(=O)N2CCN3C(=NN=C3C3CCCC3)C2)C1	REAL300004530144	0	53	0.0	-57.66	394.03	10.24	-47.42
O=C([O-])C1CCC[N@@H+](CC(=O)N2CCN3C(=NN=C3C3CCCC3)C2)C1	REAL300004530144	1	53	0.0	-56.49	394.12	10.22	-46.27
O=C([O-])C1CCC[N@H+](CC(=O)N2CCC3=CC=CC=C3[C@H]2C2=CC=CC=C2)C1	REAL300004530260	0	54	0.0	-49.91	398.18	12.95	-36.96
O=C([O-])C1CCC[N@@H+](CC(=O)N2CCC3=CC=CC=C3[C@H]2C2=CC=CC=C2)C1	REAL300004530260	1	54	0.0	-45.20	397.26	12.45	-32.75
COC1=CC=CC(F)=C1N1CCN(C(=O)C[N@@H+]2CCCC(C(=O)[O-])C2)CC1	REAL300004530465	0	53	0.0	-48.96	398.87	8.01	-40.95
COC1=CC=CC(F)=C1N1CCN(C(=O)C[N@H+]2CCCC(C(=O)[O-])C2)CC1	REAL300004530465	1	53	0.0	-45.81	391.41	7.57	-38.24
O=C([O-])C1CCC[N@H+](CC(=O)NC2CCN(C3=CC=CC(Cl)=C3)C2)C1	REAL300004530590	0	49	0.0	-51.74	386.00	7.66	-44.08
O=C([O-])C1CCC[N@@H+](CC(=O)NC2CCN(C3=CC=CC(Cl)=C3)C2)C1	REAL300004530590	1	49	0.0	-48.84	387.85	7.84	-41.00
O=C([O-])C1CCC[N@H+](CC(=O)NC2CCN(C3=CC=C(Cl)C=C3)C2)C1	REAL300004530719	0	49	0.0	-51.34	385.46	7.68	-43.66
O=C([O-])C1CCC[N@@H+](CC(=O)NC2CCN(C3=CC=C(Cl)C=C3)C2)C1	REAL300004530719	1	49	0.0	-49.93	385.57	7.67	-42.26
O=C([O-])C1CCC[N@H+](CC(=O)NC2CCN(C3=CC=C(F)C(Cl)=C3)C2)C1	REAL300004530844	0	49	0.0	-52.85	395.46	7.86	-44.99
O=C([O-])C1CCC[N@@H+](CC(=O)NC2CCN(C3=CC=C(F)C(Cl)=C3)C2)C1	REAL300004530844	1	49	0.0	-51.79	390.13	7.69	-44.10
C[C@H](NC(=O)C[N@@H+]1CCCC(C(=O)[O-])C1)C1=NC2=CC=CC=C2N1	REAL300004531161	0	46	0.0	-49.96	361.78	7.05	-42.91
C[C@H](NC(=O)C[N@H+]1CCCC(C(=O)[O-])C1)C1=NC2=CC=CC=C2N1	REAL300004531161	1	46	0.0	-47.12	356.32	7.07	-40.05
O=C([O-])C1(C(=O)NC2=CC=CC(C3CC[NH+](CC4=CC=CC=C4)CC3)=C2)CC1	REAL300004531206	0	54	0.0	-68.90	418.92	12.81	-56.09
O=C([O-])C1(C(=O)NC2=CC=CC(C3CC[NH+](CC4=CC=CC=C4)CC3)=C2)CC1	REAL300004531207	0	54	0.0	-68.90	418.92	12.81	-56.09
O=C([O-])C1(C(=O)NC2=CC=CC(C3CC[NH+](CC4=CC=CC=C4)CC3)=C2)CCC1	REAL300004531208	0	57	0.0	-68.89	432.09	13.16	-55.73
CC(C)(C(=O)[O-])C(=O)NC1=CC=CC(C2CC[NH+](CC3=CC=CC=C3)CC2)=C1	REAL300004531209	0	56	0.0	-77.40	425.41	13.32	-64.08
O=C([O-])CCCC(=O)NC1=CC=CC(C2CC[NH+](CC3=CC=CC=C3)CC2)=C1	REAL300004531210	0	56	0.0	-76.18	432.59	12.83	-63.35
CC(CC(=O)[O-])CC(=O)NC1=CC=CC(C2CC[NH+](CC3=CC=CC=C3)CC2)=C1	REAL300004531211	0	59	0.0	-75.87	445.17	13.27	-62.60
O=C([O-])COCC(=O)NC1=CC=CC(C2CC[NH+](CC3=CC=CC=C3)CC2)=C1	REAL300004531212	0	54	0.0	-79.66	424.70	12.00	-67.66
O=C([O-])[C@@H]1CC[C@@H]1C(=O)NC1=CC=CC(C2CC[NH+](CC3=CC=CC=C3)CC2)=C1	REAL300004531213	0	57	0.0	-84.19	432.80	13.13	-71.06
O=C([O-])[C@@H]1CC[C@@H]1C(=O)NC1=CC=CC(C2CC[NH+](CC3=CC=CC=C3)CC2)=C1	REAL300004531214	0	57	0.0	-84.19	432.80	13.13	-71.06
O=C([O-])[C@@H]1C[C@@H]1C(=O)NC1=CC=CC(C2CC[NH+](CC3=CC=CC=C3)CC2)=C1	REAL300004531215	0	54	0.0	-88.48	417.67	13.29	-75.19
CCC(C(=O)[O-])C(=O)NC1=CC=CC(C2CC[NH+](CC3=CC=CC=C3)CC2)=C1	REAL300004531216	0	56	0.0	-69.67	430.67	12.67	-57.00
CC(C)C(C(=O)[O-])C(=O)NC1=CC=CC(C2CC[NH+](CC3=CC=CC=C3)CC2)=C1	REAL300004531217	0	59	0.0	-67.38	440.73	13.26	-54.12
O=C([O-])[C@@H]1C[C@H]1C(=O)NC1=CC=CC(C2CC[NH+](CC3=CC=CC=C3)CC2)=C1	REAL300004531218	0	54	0.0	-74.12	422.14	12.75	-61.37
O=C([O-])[C@H]1C[C@@H](C(=O)NC2=CC=CC(C3CC[NH+](CC4=CC=CC=C4)CC3)=C2)C1	REAL300004531219	0	57	0.0	-85.84	437.85	13.26	-72.58
CCCC(C(=O)[O-])C(=O)NC1=CC=CC(C2CC[NH+](CC3=CC=CC=C3)CC2)=C1	REAL300004531220	0	59	0.0	-67.58	446.31	13.61	-53.97
COC(C(=O)[O-])C(=O)NC1=CC=CC(C2CC[NH+](CC3=CC=CC=C3)CC2)=C1	REAL300004531221	0	54	0.0	-71.11	422.09	11.85	-59.26
C[C@]1(C(=O)NC2=CC=CC(C3CC[NH+](CC4=CC=CC=C4)CC3)=C2)C[C@H]1C(=O)[O-]	REAL300004531222	0	57	0.0	-77.40	438.26	13.42	-63.98
CC(C(=O)[O-])C(=O)NC1=CC=CC(C2CC[NH+](CC3=CC=CC=C3)CC2)=C1	REAL300004531223	0	53	0.0	-86.67	406.65	12.78	-73.89
CC1CC1(C(=O)[O-])C(=O)NC1=CC=CC(C2CC[NH+](CC3=CC=CC=C3)CC2)=C1	REAL300004531224	0	57	0.0	-69.20	436.75	13.37	-55.83
O=C([O-])C1CCC[N@H+](CC(=O)NCC2(C3=CC=CC(Cl)=C3)CCCCC2)C1	REAL300004531294	0	56	0.0	-47.22	419.41	11.32	-35.90
O=C([O-])C1CCC[N@@H+](CC(=O)NCC2(C3=CC=CC(Cl)=C3)CCCCC2)C1	REAL300004531294	1	56	0.0	-44.99	412.93	11.32	-33.67
CN(C)C1=CC2=CC=C(NC(=O)C[N@@H+]3CCCC(C(=O)[O-])C3)C=C2C=C1	REAL300004531409	0	51	0.0	-51.95	388.80	9.96	-41.99
CN(C)C1=CC2=CC=C(NC(=O)C[N@H+]3CCCC(C(=O)[O-])C3)C=C2C=C1	REAL300004531409	1	51	0.0	-52.24	383.36	9.99	-42.25
CC(C)N1C=C(C2=CCCN(C(=O)C[N@@H+]3CCCC(C(=O)[O-])C3)CC2)N=N1	REAL300004531540	0	56	0.0	-51.82	409.01	8.98	-42.84
CC(C)N1C=C(C2=CCCN(C(=O)C[N@H+]3CCCC(C(=O)[O-])C3)CC2)N=N1	REAL300004531540	1	56	0.0	-55.73	409.82	9.43	-46.30
O=C([O-])C1CCC[N@H+](CC(=O)NC2=CC3=C(C=N2)OCCC3)C1	REAL300004531645	1	44	0.0	-55.13	334.47	7.62	-47.51
O=C([O-])C1CCC[N@@H+](CC(=O)NC2=CC3=C(C=N2)OCCC3)C1	REAL300004531645	1	44	0.0	-53.24	339.96	7.60	-45.64
CC(C1=NC2=CC(Cl)=CC=C2N1)N(C)C(=O)C[N@@H+]1CCCC(C(=O)[O-])C1	REAL300004531763	0	49	0.0	-49.35	390.52	9.53	-39.82
CC(C1=NC2=CC(Cl)=CC=C2N1)N(C)C(=O)C[N@H+]1CCCC(C(=O)[O-])C1	REAL300004531763	1	49	0.0	-49.73	392.37	9.71	-40.02
CC(C1=NC2=CC=C(Cl)C=C2N1)N(C)C(=O)C[N@@H+]1CCCC(C(=O)[O-])C1	REAL300004531763	1	49	0.0	-49.62	390.44	9.50	-40.12
CC(C1=NC2=CC=C(Cl)C=C2N1)N(C)C(=O)C[N@H+]1CCCC(C(=O)[O-])C1	REAL300004531763	1	49	0.0	-49.26	392.29	9.70	-39.56
CCN(C(=O)C1=CC=CC(OCC(=O)[O-])=C1)C1CC[NH+](C)CC1	REAL300004531809	0	47	0.0	-89.77	343.48	8.99	-80.78
CCOC1=CC(C(=O)N(CC)C2CC[NH+](C)CC2)=CC=C1OCC(=O)[O-]	REAL300004531810	0	54	0.0	-78.48	394.53	9.67	-68.81
CCN(C(=O)CCC1=CC=C(C(=O)[O-])C=C1)C1CC[NH+](C)CC1	REAL300004531811	0	49	0.0	-74.82	373.23	10.97	-63.85
CCN(C(=O)C=CC1=CC=C(C(=O)[O-])C=C1)C1CC[NH+](C)CC1	REAL300004531812	0	47	0.0	-74.30	362.68	10.73	-63.57
CCN(C(=O)CNS(=O)(=O)C1=CC=C(C(=O)[O-])C=C1)C1CC[NH+](C)CC1	REAL300004531813	0	51	0.0	-72.74	405.88	5.82	-66.92
CCN(C(=O)C1=CC(C(=O)[O-])=CC([N+](=O)[O-])=C1)C1CC[NH+](C)CC1	REAL300004531814	0	45	0.0	-68.18	351.82	9.74	-58.44
CCN(C(=O)C1=CC(C(=O)[O-])=CC([N+](=O)[O-])=C1)C1CC[NH+](C)CC1	REAL300004531815	0	45	0.0	-68.18	351.82	9.74	-58.44
CCN(C(=O)C1=CC=C(N2N=CC(C(=O)[O-])=C2C)C=C1)C1CC[NH+](C)CC1	REAL300004531816	0	53	0.0	-80.85	390.77	10.37	-70.48
CCN(C(=O)CCC1=CC=CC=C1C(=O)[O-])C1CC[NH+](C)CC1	REAL300004531817	0	49	0.0	-67.89	364.59	10.70	-57.19
CCN(C(=O)C1=CC(C)=C(OCC(=O)[O-])C(C)=C1)C1CC[NH+](C)CC1	REAL300004531818	0	53	0.0	-72.88	396.88	10.82	-62.06
CCN(C(=O)CC1=CC=CC(C(=O)[O-])=C1)C1CC[NH+](C)CC1	REAL300004531819	0	46	0.0	-74.49	351.83	10.15	-64.34
CCN(C(=O)C1=CC=C(C(=O)[O-])C=C1F)C1CC[NH+](C)CC1	REAL300004531820	0	43	0.0	-72.11	317.35	8.77	-63.34
CCN(C(=O)CC1=CC=C(C(=O)[O-])C=C1)C1CC[NH+](C)CC1	REAL300004531821	0	46	0.0	-75.30	351.82	10.16	-65.14
CCN(C(=O)C1=CC=C(C(=O)[O-])C(C)=N1)C1CC[NH+](C)CC1	REAL300004531822	0	45	0.0	-65.38	335.76	9.24	-56.14
CCN(C(=O)C1=CC(Br)=CC(C(=O)[O-])=C1)C1CC[NH+](C)CC1	REAL300004531823	0	43	0.0	-63.27	344.83	9.30	-53.97
CCN(C(=O)C1=CC=CC(CC(=O)[O-])=C1)C1CC[NH+](C)CC1	REAL300004531824	0	46	0.0	-85.57	337.94	9.56	-76.01
CCN(C(=O)C1=C(CC(=O)[O-])OC=C1C)C1CC[NH+](C)CC1	REAL300004531825	0	46	0.0	-58.66	346.18	8.66	-50.00
CCN(C(=O)CC1CCC(C(=O)[O-])CC1)C1CC[NH+](C)CC1	REAL300004531826	0	52	0.0	-71.18	371.95	10.42	-60.76
CCN(C(=O)C1=CC=NC2=C(C(=O)[O-])C=NN21)C1CC[NH+](C)CC1	REAL300004531827	0	45	0.0	-88.24	356.55	8.21	-80.03
CCN(C(=O)C1=C(CC(=O)[O-])C2=CC=CC=C2N1)C1CC[NH+](C)CC1	REAL300004531828	0	50	0.0	-70.25	385.33	9.87	-60.38
CCN(C(=O)CC1CCCC2=CC=C(C(=O)[O-])C=C21)C1CC[NH+](C)CC1	REAL300004531829	0	56	0.0	-71.66	406.59	12.39	-59.27
CCN(C(=O)C1=CC=C(C=CC(=O)[O-])O1)C1CC[NH+](C)CC1	REAL300004531830	0	44	0.0	-68.54	343.08	9.19	-59.35
CCN(C(=O)C1=CC=C(OCC(=O)[O-])C=C1)C1CC[NH+](C)CC1	REAL300004531831	0	47	0.0	-70.37	355.08	9.38	-60.99
CCN(C(=O)C1=CC=C(CC(=O)[O-])C=C1)C1CC[NH+](C)CC1	REAL300004531832	0	46	0.0	-69.34	346.28	9.86	-59.48
CCN(C(=O)C1=CC=C(C=CC(=O)[O-])C=C1)C1CC[NH+](C)CC1	REAL300004531833	0	47	0.0	-72.84	356.22	10.38	-62.46
CCN(C(=O)C=CC1=CC(C(=O)[O-])=CO1)C1CC[NH+](C)CC1	REAL300004531834	0	44	0.0	-70.57	347.19	8.97	-61.60
CCN(C(=O)COCC1=C(C(=O)[O-])N=CO1)C1CC[NH+](C)CC1	REAL300004531835	0	46	0.0	-76.81	359.92	5.11	-71.70
CCN(C(=O)C=CC1=CC=C(C(=O)[O-])O1)C1CC[NH+](C)CC1	REAL300004531836	0	44	0.0	-70.59	348.76	9.35	-61.24
CCN(C(=O)C1=CC=C(C)C(C(=O)[O-])=C1)C1CC[NH+](C)CC1	REAL300004531837	0	46	0.0	-72.51	341.41	9.63	-62.88
CCN(C(=O)C1=CC(C(=O)[O-])=CN=C1C)C1CC[NH+](C)CC1	REAL300004531838	0	45	0.0	-66.06	343.33	8.00	-58.06
CCN(C(=O)CCCN1C=CC(C(=O)[O-])=N1)C1CC[NH+](C)CC1	REAL300004531839	0	49	0.0	-82.00	376.84	9.02	-72.98
CCN(C(=O)[C@H]1CC[C@@H](CCC(=O)[O-])O1)C1CC[NH+](C)CC1	REAL300004531840	0	50	0.0	-92.97	367.87	9.06	-83.91
CCN(C(=O)CC[C@@H]1C[C@H](C(=O)[O-])CO1)C1CC[NH+](C)CC1	REAL300004531841	0	50	0.0	-67.94	369.97	8.28	-59.66
CCN(C(=O)[C@@H]1C2C=CC(CC2)[C@@H]1C(=O)[O-])C1CC[NH+](C)CC1	REAL300004531842	0	51	0.0	-70.22	348.94	10.42	-59.80
CCN(C(=O)C1=C(CC(=O)[O-])C2=CC=CC=C2N1)C1CC[NH+](C)CC1	REAL300004531844	0	50	0.0	-70.25	385.33	9.87	-60.38
CCN(C(=O)CN1C=C(C(=O)[O-])C2=CC=CC=C21)C1CC[NH+](C)CC1	REAL300004531845	0	50	0.0	-82.93	385.21	11.57	-71.36
CCN(C(=O)C1=CC(C(=O)[O-])=CC=C1C)C1CC[NH+](C)CC1	REAL300004531846	0	46	0.0	-69.81	348.54	9.81	-60.00
CCN(C(=O)C1=CN=CC(C(=O)[O-])=C1C)C1CC[NH+](C)CC1	REAL300004531847	0	45	0.0	-68.75	338.17	7.86	-60.89
CCN(C(=O)C1=CC=C(C(=O)[O-])C=C1C)C1CC[NH+](C)CC1	REAL300004531848	0	46	0.0	-73.27	346.74	9.85	-63.42
CCN(C(=O)C1=CC=C(C(=O)[O-])C=C1Cl)C1CC[NH+](C)CC1	REAL300004531849	0	43	0.0	-69.95	325.54	9.19	-60.76
CCN(C(=O)C1CC2(CC(C(=O)[O-])C2)C1)C1CC[NH+](C)CC1	REAL300004531850	0	50	0.0	-78.19	360.97	9.88	-68.31
CCN(C(=O)C1=CC(OC)=CC(C(=O)[O-])=N1)C1CC[NH+](C)CC1	REAL300004531851	0	46	0.0	-62.91	350.64	7.97	-54.94
CCN(C(=O)C1=CC=C(CCC(=O)[O-])C=C1)C1CC[NH+](C)CC1	REAL300004531852	0	49	0.0	-69.58	367.68	10.67	-58.91
CCN(C(=O)C1CC2(C1)C(C(=O)[O-])C2(F)F)C1CC[NH+](C)CC1	REAL300004531853	0	47	0.0	-76.16	356.79	9.61	-66.55
CCN(C(=O)C1=C(C)SC(C(=O)[O-])=C1)C1CC[NH+](C)CC1	REAL300004531854	0	43	0.0	-68.65	341.11	9.07	-59.58
CCN(C(=O)C1=CC2=C(SC(C(=O)[O-])=C2)S1)C1CC[NH+](C)CC1	REAL300004531855	0	43	0.0	-76.71	348.79	9.35	-67.36
CCN(C(=O)C1=CC(OC)=CC(C(=O)[O-])=C1Cl)C1CC[NH+](C)CC1	REAL300004531856	0	47	0.0	-70.98	369.83	8.89	-62.09
CCN(C(=O)C1=CC2=C(C(=O)[O-])C=CC=C2S1)C1CC[NH+](C)CC1	REAL300004531857	0	46	0.0	-79.83	354.16	10.08	-69.75
CCN(C(=O)CCC1=CC=CN=C1C(=O)[O-])C1CC[NH+](C)CC1	REAL300004531858	0	48	0.0	-70.98	360.71	8.95	-62.03
CCN(C(=O)/C=C/C1=CC=C(C(=O)[O-])C=C1)C1CC[NH+](C)CC1	REAL300004531859	0	47	0.0	-74.34	362.70	10.73	-63.61
CCN(C(=O)C1=CC2=C(N1)C(C(=O)[O-])=CS2)C1CC[NH+](C)CC1	REAL300004531860	0	44	0.0	-68.92	345.68	9.03	-59.89
CCN(C(=O)C1=CC2=C(C=C(C(=O)[O-])S2)N1)C1CC[NH+](C)CC1	REAL300004531861	0	44	0.0	-74.68	345.56	9.15	-65.53
CCN(C(=O)C1=CC2=C(N1)C(C(=O)[O-])=CO2)C1CC[NH+](C)CC1	REAL300004531862	0	44	0.0	-69.80	337.07	8.17	-61.63
CCN(C(=O)C1=CC=CC(C(=O)[O-])=C1C)C1CC[NH+](C)CC1	REAL300004531863	0	46	0.0	-73.22	341.73	9.75	-63.47
CCN(C(=O)C=CC1=CC=C(C(=O)[O-])N=C1)C1CC[NH+](C)CC1	REAL300004531864	0	46	0.0	-76.37	358.45	8.96	-67.41
CCN(C(=O)[C@@H]1[C@H]2CC[C@H](O2)[C@@H]1C(=O)[O-])C1CC[NH+](C)CC1	REAL300004531865	0	48	0.0	-74.66	338.25	7.93	-66.73
CCN(C(=O)C1=CC=CC2=C(C(=O)[O-])C=CC=C12)C1CC[NH+](C)CC1	REAL300004531866	0	49	0.0	-76.86	368.26	11.29	-65.57
CCN(C(=O)CC1=CC=C(C(=O)[O-])C=C1C)C1CC[NH+](C)CC1	REAL300004531867	0	49	0.0	-76.54	368.53	10.63	-65.91
CCN(C(=O)CC1=CC(C(=O)[O-])=CS1)C1CC[NH+](C)CC1	REAL300004531868	0	43	0.0	-73.39	343.37	9.30	-64.09
CCN(C(=O)CC1=CC=C(C(=O)[O-])C(F)=C1)C1CC[NH+](C)CC1	REAL300004531869	0	46	0.0	-77.93	356.38	10.18	-67.75
CCN(C(=O)C1=C2CCCCC2=C(C(=O)[O-])S1)C1CC[NH+](C)CC1	REAL300004531870	0	50	0.0	-74.10	367.40	10.25	-63.85
CN(C(=O)C[N@@H+]1CCCC(C(=O)[O-])C1)C(CO)CC(C)(C)C	REAL300004531906	0	52	0.0	-43.06	355.54	6.60	-36.46
CN(C(=O)C[N@H+]1CCCC(C(=O)[O-])C1)C(CO)CC(C)(C)C	REAL300004531906	1	52	0.0	-44.15	355.75	7.02	-37.13
CC1CC(NC(=O)C[N@@H+]2CCCC(C(=O)[O-])C2)C2=NC=CN21	REAL300004531998	0	44	0.0	-54.27	340.35	7.12	-47.15
CC1CC(NC(=O)C[N@H+]2CCCC(C(=O)[O-])C2)C2=NC=CN21	REAL300004531998	1	44	0.0	-53.51	331.43	7.23	-46.28
CC1=CC=CC=C1NC1(CNC(=O)C[N@@H+]2CCCC(C(=O)[O-])C2)CCCC1	REAL300004532135	0	58	0.0	-46.92	416.96	9.49	-37.43
CC1=CC=CC=C1NC1(CNC(=O)C[N@H+]2CCCC(C(=O)[O-])C2)CCCC1	REAL300004532135	1	58	0.0	-49.00	423.32	9.51	-39.49
O=C([O-])C1CCC[N@H+](CC(=O)N2CCCC3(CCS(=O)(=O)C3)C2)C1	REAL300004532264	0	50	0.0	-54.17	363.11	5.75	-48.42
O=C([O-])C1CCC[N@@H+](CC(=O)N2CCCC3(CCS(=O)(=O)C3)C2)C1	REAL300004532264	1	50	0.0	-58.11	371.56	6.18	-51.93
C[NH+](C)[C@@H]1[C@H]2CN(C(=O)C3=CC=CC(OCC(=O)[O-])=C3)C[C@H]21	REAL300004532317	0	42	0.0	-68.65	336.46	8.33	-60.32
C[NH+](C)[C@@H]1[C@H]2CN(C(=O)C3CCCN3S(=O)(=O)C3=CC=C(C(=O)[O-])O3)C[C@H]21	REAL300004532318	0	50	0.0	-71.96	410.27	6.96	-65.00
C[NH+](C)[C@@H]1[C@H]2CN(C(=O)C3=CC=CC=C3SCC3=C(C(=O)[O-])C=CO3)C[C@H]21	REAL300004532319	0	49	0.0	-92.59	403.99	11.08	-81.51
CC(SC1=CC=CC=C1C(=O)N1C[C@H]2[C@@H](C1)[C@@H]2[NH+](C)C)C(=O)[O-]	REAL300004532320	0	45	0.0	-85.75	362.51	9.90	-75.85
CCOC1=CC(C(=O)N2C[C@H]3[C@@H](C2)[C@@H]3[NH+](C)C)=CC=C1OCC(=O)[O-]	REAL300004532321	0	49	0.0	-82.46	387.46	9.01	-73.45
C[NH+](C)[C@@H]1[C@H]2CN(C(=O)CCC3=CC=C(C(=O)[O-])C=C3)C[C@H]21	REAL300004532322	0	44	0.0	-81.36	353.71	9.95	-71.41
C[NH+](C)[C@@H]1[C@H]2CN(C(=O)C=CC3=CC=C(C(=O)[O-])C=C3)C[C@H]21	REAL300004532323	0	42	0.0	-81.67	341.25	9.63	-72.04
C[NH+](C)[C@@H]1[C@H]2CN(C(=O)CNS(=O)(=O)C3=CC=C(C(=O)[O-])C=C3)C[C@H]21	REAL300004532324	0	46	0.0	-80.31	386.86	4.80	-75.51
C[NH+](C)[C@@H]1[C@H]2CN(C(=O)C3=CC(C(=O)[O-])=CC([N+](=O)[O-])=C3)C[C@H]21	REAL300004532325	0	40	0.0	-79.03	332.17	8.69	-70.34
CC1=NN(C2=CC=C(C(=O)N3C[C@H]4[C@@H](C3)[C@@H]4[NH+](C)C)C=C2)C(C)=C1CCC(=O)[O-]	REAL300004532326	0	57	0.0	-83.77	443.91	11.68	-72.09
C[NH+](C)[C@@H]1[C@H]2CN(C(=O)C3=CC(C(=O)[O-])=CC([N+](=O)[O-])=C3)C[C@H]21	REAL300004532327	0	40	0.0	-79.03	332.17	8.69	-70.34
CC1=C(C(=O)[O-])C=NN1C1=CC=C(C(=O)N2C[C@H]3[C@@H](C2)[C@@H]3[NH+](C)C)C=C1	REAL300004532328	0	48	0.0	-82.63	380.16	9.61	-73.02
C[NH+](C)[C@@H]1[C@H]2CN(C(=O)C3=CC(C(=O)[O-])=NN3C3=CC=CC=C3)C[C@H]21	REAL300004532329	0	45	0.0	-78.14	360.65	9.19	-68.95
C[NH+](C)[C@@H]1[C@H]2CN(C(=O)CCC3=CC=CC=C3C(=O)[O-])C[C@H]21	REAL300004532330	0	44	0.0	-77.67	345.23	9.69	-67.98
CC1=CC(C(=O)N2C[C@H]3[C@@H](C2)[C@@H]3[NH+](C)C)=CC(C)=C1OCC(=O)[O-]	REAL300004532331	0	48	0.0	-80.40	377.05	9.77	-70.63
C[NH+](C)[C@@H]1[C@H]2CN(C(=O)C3=CC(Br)=CC(C(=O)[O-])=C3)C[C@H]21	REAL300004532332	0	38	0.0	-63.42	325.31	8.63	-54.79
C[NH+](C)[C@@H]1[C@H]2CN(C(=O)C3=CC=CC=C3C3=CC=CC=C3C(=O)[O-])C[C@H]21	REAL300004532333	0	48	0.0	-68.47	374.41	11.16	-57.31
C[NH+](C)[C@@H]1[C@H]2CN(C(=O)C34CCC(C(=O)[O-])(CC3)CC4)C[C@H]21	REAL300004532334	0	48	0.0	-79.28	342.67	8.82	-70.46
C[NH+](C)[C@@H]1[C@H]2CN(C(=O)C3=CC=NC4=C(C(=O)[O-])C=NN43)C[C@H]21	REAL300004532335	0	40	0.0	-91.30	336.01	7.17	-84.13
C[NH+](C)[C@@H]1[C@H]2CN(C(=O)C3=C(CC(=O)[O-])C4=CC=CC=C4N3)C[C@H]21	REAL300004532336	0	45	0.0	-89.23	355.28	9.30	-79.93
C[NH+](C)[C@@H]1[C@H]2CN(C(=O)CC3CCCC4=CC=C(C(=O)[O-])C=C43)C[C@H]21	REAL300004532337	0	51	0.0	-76.23	386.34	11.35	-64.88
C[NH+](C)[C@@H]1[C@H]2CN(C(=O)C3=CC=C(OCC(=O)[O-])C=C3)C[C@H]21	REAL300004532338	0	42	0.0	-77.36	336.42	8.35	-69.01
C[NH+](C)[C@@H]1[C@H]2CN(C(=O)C3CC(C(=O)[O-])=NN3C3=CC=CC=C3)C[C@H]21	REAL300004532339	0	47	0.0	-85.00	374.82	8.97	-76.03
C[NH+](C)[C@@H]1[C@H]2CN(C(=O)C3=CC=C(C=CC(=O)[O-])C=C3)C[C@H]21	REAL300004532340	0	42	0.0	-79.29	336.17	9.33	-69.96
C[NH+](C)[C@@H]1[C@H]2CN(C(=O)C3=CC=CC=C3CCC(=O)[O-])C[C@H]21	REAL300004532341	0	44	0.0	-81.62	345.21	9.58	-72.04
C[NH+](C)[C@@H]1[C@H]2CN(C(=O)COCC3=C(C(=O)[O-])N=CO3)C[C@H]21	REAL300004532342	0	41	0.0	-88.54	340.43	4.24	-84.30
C[NH+](C)[C@@H]1[C@H]2CN(C(=O)CCCN3C=CC(C(=O)[O-])=N3)C[C@H]21	REAL300004532343	0	44	0.0	-99.89	357.35	8.00	-91.89
C[NH+](C)[C@@H]1[C@H]2CN(C(=O)[C@@H]3C4C=CC(CC4)[C@@H]3C(=O)[O-])C[C@H]21	REAL300004532344	0	46	0.0	-75.46	330.29	9.66	-65.80
C[NH+](C)[C@@H]1[C@H]2CN(C(=O)C3(C(=O)[O-])CC3C3=CC=CC=C3)C[C@H]21	REAL300004532345	0	45	0.0	-76.81	353.67	10.02	-66.79
C[NH+](C)[C@@H]1[C@H]2CN(C(=O)C3=C(CC(=O)[O-])C4=CC=CC=C4N3)C[C@H]21	REAL300004532346	0	45	0.0	-89.23	355.28	9.30	-79.93
C[NH+](C)[C@@H]1[C@H]2CN(C(=O)CN3C=C(C(=O)[O-])C4=CC=CC=C43)C[C@H]21	REAL300004532347	0	45	0.0	-99.30	365.66	10.56	-88.74
C[NH+](C)[C@@H]1[C@H]2CN(C(=O)C3=CC=C(C(=O)[O-])C=C3Cl)C[C@H]21	REAL300004532348	0	38	0.0	-75.37	320.04	8.54	-66.83
COC1=CC(C(=O)[O-])=NC(C(=O)N2C[C@H]3[C@@H](C2)[C@@H]3[NH+](C)C)=C1	REAL300004532349	0	41	0.0	-60.50	331.76	6.47	-54.03
C[NH+](C)[C@@H]1[C@H]2CN(C(=O)C3=CC=C(CCC(=O)[O-])C=C3)C[C@H]21	REAL300004532350	0	44	0.0	-77.10	347.59	9.61	-67.49
C[NH+](C)[C@@H]1[C@H]2CN(C(=O)C3CC4(C3)C(C(=O)[O-])C4(F)F)C[C@H]21	REAL300004532351	0	42	0.0	-86.48	336.92	9.63	-76.85
C[NH+](C)[C@@H]1[C@H]2CN(C(=O)C3=CC4=C(SC(C(=O)[O-])=C4)S3)C[C@H]21	REAL300004532352	0	38	0.0	-82.78	332.52	8.56	-74.22
COC1=CC(C(=O)[O-])=C(Cl)C(C(=O)N2C[C@H]3[C@@H](C2)[C@@H]3[NH+](C)C)=C1	REAL300004532353	0	42	0.0	-80.62	345.23	7.74	-72.88
CC1=C(C(=O)[O-])C=CC(F)=C1C(=O)N1C[C@H]2[C@@H](C1)[C@@H]2[NH+](C)C	REAL300004532354	0	41	0.0	-72.56	336.13	8.86	-63.70
C[NH+](C)[C@@H]1[C@H]2CN(C(=O)C3=CC4=C(C(=O)[O-])C=CC=C4S3)C[C@H]21	REAL300004532355	0	41	0.0	-93.15	337.85	9.26	-83.89
C[NH+](C)[C@@H]1[C@H]2CN(C(=O)CCC3=CC=CN=C3C(=O)[O-])C[C@H]21	REAL300004532356	0	43	0.0	-82.44	341.46	7.92	-74.52
C[NH+](C)[C@@H]1[C@H]2CN(C(=O)/C=C/C3=CC=C(C(=O)[O-])C=C3)C[C@H]21	REAL300004532357	0	42	0.0	-81.76	341.12	9.63	-72.13
C[NH+](C)[C@@H]1[C@H]2CN(C(=O)C3=CC4=C(N3)C(C(=O)[O-])=CS4)C[C@H]21	REAL300004532358	0	39	0.0	-67.77	328.06	7.61	-60.16
C[NH+](C)[C@@H]1[C@H]2CN(C(=O)C3=CC4=C(C=C(C(=O)[O-])S4)N3)C[C@H]21	REAL300004532359	0	39	0.0	-79.04	328.43	7.73	-71.31
C[NH+](C)[C@@H]1[C@H]2CN(C(=O)C3=CC4=C(N3)C(C(=O)[O-])=CO4)C[C@H]21	REAL300004532360	0	39	0.0	-69.58	319.57	6.74	-62.84
C[NH+](C)[C@@H]1[C@H]2CN(C(=O)C=CC3=CC=C(C(=O)[O-])N=C3)C[C@H]21	REAL300004532361	0	41	0.0	-82.51	336.90	7.85	-74.66
C[NH+](C)[C@@H]1[C@H]2CN(C(=O)C3=CC=CC4=C(C(=O)[O-])C=CC=C34)C[C@H]21	REAL300004532362	0	44	0.0	-82.67	343.28	10.15	-72.52
CC1=CC(C(=O)[O-])=CC=C1CC(=O)N1C[C@H]2[C@@H](C1)[C@@H]2[NH+](C)C	REAL300004532363	0	44	0.0	-91.60	349.02	9.61	-81.99
C[NH+](C)[C@@H]1[C@H]2CN(C(=O)CC3=CC=C(C(=O)[O-])C(F)=C3)C[C@H]21	REAL300004532364	0	41	0.0	-93.25	337.16	9.14	-84.11
C[NH+](C)[C@@H]1[C@H]2CN(C(=O)C3=C4CCCCC4=C(C(=O)[O-])S3)C[C@H]21	REAL300004532365	0	45	0.0	-73.86	351.61	9.52	-64.34
C[NH+](C)[C@@H]1[C@H]2CN(C(=O)C34CCC(C(=O)[O-])(CC3)CC4)C[C@H]21	REAL300004532366	0	48	0.0	-79.28	342.67	8.82	-70.46
CC1=CC(=O)NC(C(C)(C)NC(=O)C[N@@H+]2CCCC(C(=O)[O-])C2)=N1	REAL300004532432	0	48	0.0	-51.64	362.51	5.32	-46.32
CC1=CC(=O)NC(C(C)(C)NC(=O)C[N@H+]2CCCC(C(=O)[O-])C2)=N1	REAL300004532432	1	48	0.0	-50.98	362.63	5.48	-45.50
NS(=O)(=O)NCC1CCCCN1C(=O)C[N@@H+]1CCCC(C(=O)[O-])C1	REAL300004532539	0	50	0.0	-55.78	367.87	2.77	-53.01
NS(=O)(=O)NCC1CCCCN1C(=O)C[N@H+]1CCCC(C(=O)[O-])C1	REAL300004532539	1	50	0.0	-56.87	379.29	1.62	-55.25
O=C([O-])C1CCC[N@H+](CC(=O)N[C@@H]2CCO[C@@H](C3=CC=CC=N3)C2)C1	REAL300004532656	0	50	0.0	-54.00	381.34	7.04	-46.96
O=C([O-])C1CCC[N@@H+](CC(=O)N[C@@H]2CCO[C@@H](C3=CC=CC=N3)C2)C1	REAL300004532656	1	50	0.0	-53.15	381.48	7.03	-46.12
CC(CO)(NC(=O)C[N@@H+]1CCCC(C(=O)[O-])C1)C1=CC(Cl)=CC(Cl)=C1	REAL300004532770	0	47	0.0	-48.45	386.67	6.50	-41.95
CC(CO)(NC(=O)C[N@H+]1CCCC(C(=O)[O-])C1)C1=CC(Cl)=CC(Cl)=C1	REAL300004532770	1	47	0.0	-49.69	387.60	6.51	-43.18
O=C([O-])C1CCC[N@H+](CC(=O)NCC2=NC(C3=CC=CC=N3)=NN2)C1	REAL300004532881	1	45	0.0	-56.97	367.86	5.49	-51.48
O=C([O-])C1CCC[N@@H+](CC(=O)NCC2=NC(C3=CC=CC=N3)=NN2)C1	REAL300004532881	1	45	0.0	-52.76	361.66	5.47	-47.29
CCN1C=C(N(CC(C)C)C(=O)C[N@@H+]2CCCC(C(=O)[O-])C2)C=N1	REAL300004533074	1	52	0.0	-49.90	378.11	9.32	-40.58
CCN1C=C(N(CC(C)C)C(=O)C[N@H+]2CCCC(C(=O)[O-])C2)C=N1	REAL300004533074	1	52	0.0	-50.51	384.10	9.33	-41.18
O=C([O-])C1CCC[N@H+](CC(=O)N2CCC(CC3=C(F)C=CC=C3F)CC2)C1	REAL300004533256	0	53	0.0	-47.82	401.75	11.73	-36.09
O=C([O-])C1CCC[N@@H+](CC(=O)N2CCC(CC3=C(F)C=CC=C3F)CC2)C1	REAL300004533256	1	53	0.0	-47.29	395.10	11.72	-35.57
O=C([O-])C1CCC[N@H+](CC(=O)NC2CCCC(C3=CC=CC(Cl)=C3)C2)C1	REAL300004533378	0	53	0.0	-50.78	409.11	11.51	-39.27
O=C([O-])C1CCC[N@@H+](CC(=O)NC2CCCC(C3=CC=CC(Cl)=C3)C2)C1	REAL300004533378	1	53	0.0	-49.98	407.93	11.49	-38.49
O=C([O-])C1CCC[N@H+](CC(=O)NCC2=NN3C=CC=NC3=N2)C1	REAL300004533480	0	41	0.0	-57.41	333.92	7.52	-49.89
O=C([O-])C1CCC[N@@H+](CC(=O)NCC2=NN3C=CC=NC3=N2)C1	REAL300004533480	1	41	0.0	-55.72	327.72	7.50	-48.22
O=C(C[N@H+]1CCCC(C(=O)[O-])C1)N[C@@H]1CCO[C@@H](C2=CC=CS2)C1	REAL300004533599	0	48	0.0	-51.52	377.17	7.94	-43.58
O=C(C[N@@H+]1CCCC(C(=O)[O-])C1)N[C@@H]1CCO[C@@H](C2=CC=CS2)C1	REAL300004533599	1	48	0.0	-50.75	377.27	7.94	-42.81
O=C([O-])C1CCC[N@@H+](CC(=O)NC2(CO)CCSCC2)C1	REAL300004533692	0	45	0.0	-46.04	329.97	4.65	-41.39
O=C([O-])C1CCC[N@H+](CC(=O)NC2(CO)CCSCC2)C1	REAL300004533692	1	45	0.0	-45.69	328.82	4.19	-41.50
CC1=CC=NC(C(C)NC(=O)C[N@@H+]2CCCC(C(=O)[O-])C2)=N1	REAL300004533786	0	44	0.0	-46.71	340.92	5.69	-41.02
CC1=CC=NC(C(C)NC(=O)C[N@H+]2CCCC(C(=O)[O-])C2)=N1	REAL300004533786	1	44	0.0	-49.21	341.75	6.15	-43.06
O=C([O-])C1(C(=O)N[C@@H]2C[N@H+](CC3=CC=CC=C3)C[C@H]2C2=CC=CC(F)=C2)CC1	REAL300004533887	0	51	0.0	-57.33	409.37	11.81	-45.52
O=C([O-])C1(C(=O)N[C@@H]2C[N@@H+](CC3=CC=CC=C3)C[C@H]2C2=CC=CC(F)=C2)CC1	REAL300004533887	1	51	0.0	-64.73	413.40	11.73	-53.00
O=C([O-])C1(C(=O)N[C@@H]2C[N@H+](CC3=CC=CC=C3)C[C@H]2C2=CC=CC(F)=C2)CC1	REAL300004533888	0	51	0.0	-57.33	409.37	11.81	-45.52
O=C([O-])C1(C(=O)N[C@@H]2C[N@@H+](CC3=CC=CC=C3)C[C@H]2C2=CC=CC(F)=C2)CC1	REAL300004533888	1	51	0.0	-64.73	413.40	11.73	-53.00
O=C([O-])C1(C(=O)N[C@@H]2C[N@H+](CC3=CC=CC=C3)C[C@H]2C2=CC=CC(F)=C2)CCC1	REAL300004533889	0	54	0.0	-65.75	423.59	12.23	-53.52
O=C([O-])C1(C(=O)N[C@@H]2C[N@@H+](CC3=CC=CC=C3)C[C@H]2C2=CC=CC(F)=C2)CCC1	REAL300004533889	1	54	0.0	-62.21	425.13	12.13	-50.08
CC(C)(C(=O)[O-])C(=O)N[C@@H]1C[N@H+](CC2=CC=CC=C2)C[C@H]1C1=CC=CC(F)=C1	REAL300004533890	0	53	0.0	-83.28	418.76	12.23	-71.05
CC(C)(C(=O)[O-])C(=O)N[C@@H]1C[N@@H+](CC2=CC=CC=C2)C[C@H]1C1=CC=CC(F)=C1	REAL300004533890	1	53	0.0	-85.41	420.56	12.41	-73.00
O=C([O-])CCCC(=O)N[C@@H]1C[N@H+](CC2=CC=CC=C2)C[C@H]1C1=CC=CC(F)=C1	REAL300004533891	0	53	0.0	-83.44	423.58	11.86	-71.58
O=C([O-])CCCC(=O)N[C@@H]1C[N@@H+](CC2=CC=CC=C2)C[C@H]1C1=CC=CC(F)=C1	REAL300004533891	1	53	0.0	-85.15	425.15	11.71	-73.44
CC(CC(=O)[O-])CC(=O)N[C@@H]1C[N@H+](CC2=CC=CC=C2)C[C@H]1C1=CC=CC(F)=C1	REAL300004533892	0	56	0.0	-85.52	437.56	12.01	-73.51
CC(CC(=O)[O-])CC(=O)N[C@@H]1C[N@@H+](CC2=CC=CC=C2)C[C@H]1C1=CC=CC(F)=C1	REAL300004533892	1	56	0.0	-85.35	440.19	12.23	-73.12
O=C([O-])COCC(=O)N[C@@H]1C[N@H+](CC2=CC=CC=C2)C[C@H]1C1=CC=CC(F)=C1	REAL300004533893	0	51	0.0	-87.65	419.56	10.98	-76.67
O=C([O-])COCC(=O)N[C@@H]1C[N@@H+](CC2=CC=CC=C2)C[C@H]1C1=CC=CC(F)=C1	REAL300004533893	1	51	0.0	-88.28	419.72	11.03	-77.25
O=C([O-])[C@@H]1CC[C@@H]1C(=O)N[C@@H]1C[N@H+](CC2=CC=CC=C2)C[C@H]1C1=CC=CC(F)=C1	REAL300004533894	0	54	0.0	-61.26	426.91	11.81	-49.45
O=C([O-])[C@@H]1CC[C@@H]1C(=O)N[C@@H]1C[N@@H+](CC2=CC=CC=C2)C[C@H]1C1=CC=CC(F)=C1	REAL300004533894	1	54	0.0	-62.96	425.75	12.02	-50.94
O=C([O-])[C@@H]1CC[C@@H]1C(=O)N[C@@H]1C[N@H+](CC2=CC=CC=C2)C[C@H]1C1=CC=CC(F)=C1	REAL300004533895	0	54	0.0	-61.26	426.91	11.81	-49.45
O=C([O-])[C@@H]1CC[C@@H]1C(=O)N[C@@H]1C[N@@H+](CC2=CC=CC=C2)C[C@H]1C1=CC=CC(F)=C1	REAL300004533895	1	54	0.0	-62.96	425.75	12.02	-50.94
O=C([O-])[C@@H]1C[C@@H]1C(=O)N[C@@H]1C[N@H+](CC2=CC=CC=C2)C[C@H]1C1=CC=CC(F)=C1	REAL300004533896	0	51	0.0	-63.66	415.38	11.56	-52.10
O=C([O-])[C@@H]1C[C@@H]1C(=O)N[C@@H]1C[N@@H+](CC2=CC=CC=C2)C[C@H]1C1=CC=CC(F)=C1	REAL300004533896	1	51	0.0	-83.57	412.49	11.62	-71.95
CCC(C(=O)[O-])C(=O)N[C@@H]1C[N@H+](CC2=CC=CC=C2)C[C@H]1C1=CC=CC(F)=C1	REAL300004533897	0	53	0.0	-55.38	419.88	11.62	-43.76
CCC(C(=O)[O-])C(=O)N[C@@H]1C[N@@H+](CC2=CC=CC=C2)C[C@H]1C1=CC=CC(F)=C1	REAL300004533897	1	53	0.0	-66.75	418.58	11.76	-54.99
CC(C)C(C(=O)[O-])C(=O)N[C@@H]1C[N@H+](CC2=CC=CC=C2)C[C@H]1C1=CC=CC(F)=C1	REAL300004533898	0	56	0.0	-51.48	432.97	12.39	-39.09
CC(C)C(C(=O)[O-])C(=O)N[C@@H]1C[N@@H+](CC2=CC=CC=C2)C[C@H]1C1=CC=CC(F)=C1	REAL300004533898	1	56	0.0	-62.39	439.42	12.15	-50.24
O=C([O-])[C@@H]1C[C@H]1C(=O)N[C@@H]1C[N@H+](CC2=CC=CC=C2)C[C@H]1C1=CC=CC(F)=C1	REAL300004533899	0	51	0.0	-80.44	416.84	11.64	-68.80
O=C([O-])[C@@H]1C[C@H]1C(=O)N[C@@H]1C[N@@H+](CC2=CC=CC=C2)C[C@H]1C1=CC=CC(F)=C1	REAL300004533899	1	51	0.0	-79.53	416.49	11.66	-67.87
O=C([O-])[C@H]1C[C@@H](C(=O)N[C@@H]2C[N@H+](CC3=CC=CC=C3)C[C@H]2C2=CC=CC(F)=C2)C1	REAL300004533900	0	54	0.0	-82.95	432.41	12.10	-70.85
O=C([O-])[C@H]1C[C@@H](C(=O)N[C@@H]2C[N@@H+](CC3=CC=CC=C3)C[C@H]2C2=CC=CC(F)=C2)C1	REAL300004533900	1	54	0.0	-84.77	432.92	12.17	-72.60
CCCC(C(=O)[O-])C(=O)N[C@@H]1C[N@H+](CC2=CC=CC=C2)C[C@H]1C1=CC=CC(F)=C1	REAL300004533901	0	56	0.0	-55.81	443.80	12.53	-43.28
CCCC(C(=O)[O-])C(=O)N[C@@H]1C[N@@H+](CC2=CC=CC=C2)C[C@H]1C1=CC=CC(F)=C1	REAL300004533901	1	56	0.0	-58.75	439.63	12.41	-46.34
COC(C(=O)[O-])C(=O)N[C@@H]1C[N@H+](CC2=CC=CC=C2)C[C@H]1C1=CC=CC(F)=C1	REAL300004533902	0	51	0.0	-67.70	416.33	10.81	-56.89
COC(C(=O)[O-])C(=O)N[C@@H]1C[N@@H+](CC2=CC=CC=C2)C[C@H]1C1=CC=CC(F)=C1	REAL300004533902	1	51	0.0	-63.65	413.91	10.87	-52.78
C[C@]1(C(=O)N[C@@H]2C[N@H+](CC3=CC=CC=C3)C[C@H]2C2=CC=CC(F)=C2)C[C@H]1C(=O)[O-]	REAL300004533903	0	54	0.0	-58.39	432.71	12.17	-46.22
C[C@]1(C(=O)N[C@@H]2C[N@@H+](CC3=CC=CC=C3)C[C@H]2C2=CC=CC(F)=C2)C[C@H]1C(=O)[O-]	REAL300004533903	1	54	0.0	-86.16	435.58	12.07	-74.09
CC(C(=O)[O-])C(=O)N[C@@H]1C[N@H+](CC2=CC=CC=C2)C[C@H]1C1=CC=CC(F)=C1	REAL300004533904	0	50	0.0	-80.98	401.36	11.76	-69.22
CC(C(=O)[O-])C(=O)N[C@@H]1C[N@@H+](CC2=CC=CC=C2)C[C@H]1C1=CC=CC(F)=C1	REAL300004533904	1	50	0.0	-82.09	401.80	11.84	-70.25
CC1CC1(C(=O)[O-])C(=O)N[C@@H]1C[N@H+](CC2=CC=CC=C2)C[C@H]1C1=CC=CC(F)=C1	REAL300004533905	0	54	0.0	-57.67	426.84	12.23	-45.44
CC1CC1(C(=O)[O-])C(=O)N[C@@H]1C[N@@H+](CC2=CC=CC=C2)C[C@H]1C1=CC=CC(F)=C1	REAL300004533905	1	54	0.0	-64.91	428.82	12.39	-52.52
O=C([O-])C1CCC[N@@H+](CC(=O)N2CC(O)CC2C2=CC=CC=C2)C1	REAL300004533971	0	48	0.0	-52.03	363.39	7.43	-44.60
O=C([O-])C1CCC[N@H+](CC(=O)N2CC(O)CC2C2=CC=CC=C2)C1	REAL300004533971	1	48	0.0	-50.98	369.58	7.45	-43.53
CO[C@H]1C2=CC=CC=C2C[C@H]1NC(=O)C[N@@H+]1CCCC(C(=O)[O-])C1	REAL300004534074	0	48	0.0	-47.44	364.47	8.00	-39.44
CO[C@H]1C2=CC=CC=C2C[C@H]1NC(=O)C[N@H+]1CCCC(C(=O)[O-])C1	REAL300004534074	1	48	0.0	-45.61	362.69	7.56	-38.05
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O=C([O-])C1=CC2=C(S1)SC(C(=O)N1CCC([N@H+]3CCCOCC3)CC1)=C2	REAL300004534215	1	48	0.0	-83.55	373.75	8.29	-75.26
COC1=CC(C(=O)[O-])=C(Cl)C(C(=O)N2CCC([N@@H+]3CCCOCC3)CC2)=C1	REAL300004534216	0	52	0.0	-77.86	390.05	7.64	-70.22
COC1=CC(C(=O)[O-])=C(Cl)C(C(=O)N2CCC([N@H+]3CCCOCC3)CC2)=C1	REAL300004534216	1	52	0.0	-84.44	382.74	7.40	-77.04
CC1=C(C(=O)[O-])C=CC(F)=C1C(=O)N1CCC([N@@H+]2CCCOCC2)CC1	REAL300004534217	0	51	0.0	-65.59	375.29	8.57	-57.02
CC1=C(C(=O)[O-])C=CC(F)=C1C(=O)N1CCC([N@H+]2CCCOCC2)CC1	REAL300004534217	1	51	0.0	-73.53	375.81	8.52	-65.01
O=C([O-])C1=C2C=C(C(=O)N3CCC([N@@H+]4CCCOCC4)CC3)SC2=CC=C1	REAL300004534218	0	51	0.0	-90.04	383.75	9.18	-80.86
O=C([O-])C1=C2C=C(C(=O)N3CCC([N@H+]4CCCOCC4)CC3)SC2=CC=C1	REAL300004534218	1	51	0.0	-92.17	380.43	9.05	-83.12
O=C([O-])C1=NC=CC=C1CCC(=O)N1CCC([N@@H+]2CCCOCC2)CC1	REAL300004534219	0	53	0.0	-77.17	383.31	7.84	-69.33
O=C([O-])C1=NC=CC=C1CCC(=O)N1CCC([N@H+]2CCCOCC2)CC1	REAL300004534219	1	53	0.0	-81.07	382.28	7.79	-73.28
O=C([O-])C12CC(C(=O)N3CCC([N@@H+]4CCCOCC4)CC3)(C1)OC2	REAL300004534220	0	50	0.0	-69.90	358.17	6.17	-63.73
O=C([O-])C12CC(C(=O)N3CCC([N@H+]4CCCOCC4)CC3)(C1)OC2	REAL300004534220	1	50	0.0	-73.45	355.39	5.92	-67.53
O=C([O-])C1=CC=C(/C=C/C(=O)N2CCC([N@@H+]3CCCOCC3)CC2)C=C1	REAL300004534221	0	52	0.0	-82.40	383.17	9.52	-72.88
O=C([O-])C1=CC=C(/C=C/C(=O)N2CCC([N@H+]3CCCOCC3)CC2)C=C1	REAL300004534221	1	52	0.0	-82.79	382.88	9.50	-73.29
CC1CC1(C(=O)[O-])C(=O)N1CCC([N@@H+]2CCCOCC2)CC1	REAL300004534222	0	48	0.0	-60.72	340.20	7.06	-53.66
CC1CC1(C(=O)[O-])C(=O)N1CCC([N@H+]2CCCOCC2)CC1	REAL300004534222	1	48	0.0	-61.49	338.68	7.10	-54.39
O=C([O-])C1(C(=O)N2CCC([N@@H+]3CCCOCC3)CC2)CC2(CCC2)C1	REAL300004534223	0	55	0.0	-59.30	376.50	8.55	-50.75
O=C([O-])C1(C(=O)N2CCC([N@H+]3CCCOCC3)CC2)CC2(CCC2)C1	REAL300004534223	1	55	0.0	-58.52	377.20	8.53	-49.99
CN1N=CC(C(=O)[O-])=C1C(=O)N1CCC([N@@H+]2CCCOCC2)CC1	REAL300004534224	0	48	0.0	-79.24	357.57	5.72	-73.52
CN1N=CC(C(=O)[O-])=C1C(=O)N1CCC([N@H+]2CCCOCC2)CC1	REAL300004534224	1	48	0.0	-71.81	354.15	5.47	-66.34
O=C([O-])C1=CSC2=C1NC(C(=O)N1CCC([N@@H+]3CCCOCC3)CC1)=C2	REAL300004534225	0	49	0.0	-67.77	372.60	7.50	-60.27
O=C([O-])C1=CSC2=C1NC(C(=O)N1CCC([N@H+]3CCCOCC3)CC1)=C2	REAL300004534225	1	49	0.0	-68.20	368.91	7.35	-60.85
O=C([O-])C1=CC2=C(C=C(C(=O)N3CCC([N@@H+]4CCCOCC4)CC3)N2)S1	REAL300004534226	0	49	0.0	-77.66	373.05	7.61	-70.05
O=C([O-])C1=CC2=C(C=C(C(=O)N3CCC([N@H+]4CCCOCC4)CC3)N2)S1	REAL300004534226	1	49	0.0	-80.74	369.13	7.48	-73.26
O=C([O-])C1=COC2=C1NC(C(=O)N1CCC([N@@H+]3CCCOCC3)CC1)=C2	REAL300004534227	0	49	0.0	-70.34	362.73	6.71	-63.63
O=C([O-])C1=COC2=C1NC(C(=O)N1CCC([N@H+]3CCCOCC3)CC1)=C2	REAL300004534227	1	49	0.0	-69.50	360.59	6.47	-63.03
CC1=C(C(=O)[O-])C=CC=C1C(=O)N1CCC([N@@H+]2CCCOCC2)CC1	REAL300004534228	0	51	0.0	-78.01	363.46	8.47	-69.54
CC1=C(C(=O)[O-])C=CC=C1C(=O)N1CCC([N@H+]2CCCOCC2)CC1	REAL300004534228	1	51	0.0	-78.57	363.67	8.76	-69.81
O=C([O-])C1=CC=C(C=CC(=O)N2CCC([N@@H+]3CCCOCC3)CC2)C=N1	REAL300004534229	0	51	0.0	-82.94	378.95	7.75	-75.19
O=C([O-])C1=CC=C(C=CC(=O)N2CCC([N@H+]3CCCOCC3)CC2)C=N1	REAL300004534229	1	51	0.0	-83.49	378.65	7.73	-75.76
C=C1CCC1(C(=O)[O-])C(=O)N1CCC([N@@H+]2CCCOCC2)CC1	REAL300004534230	0	49	0.0	-62.67	338.77	7.06	-55.61
C=C1CCC1(C(=O)[O-])C(=O)N1CCC([N@H+]2CCCOCC2)CC1	REAL300004534230	1	49	0.0	-65.88	344.02	7.43	-58.45
O=C([O-])C1=CSC(C(=O)N2CCC([N@@H+]3CCCOCC3)CC2)=C1	REAL300004534231	0	45	0.0	-85.06	341.67	6.93	-78.13
O=C([O-])C1=CSC(C(=O)N2CCC([N@H+]3CCCOCC3)CC2)=C1	REAL300004534231	1	45	0.0	-87.64	338.34	6.80	-80.84
O=C([O-])[C@H]1[C@@H]2CC[C@@H](O2)[C@H]1C(=O)N1CCC([N@@H+]2CCCOCC2)CC1	REAL300004534232	0	53	0.0	-64.17	366.30	6.82	-57.35
O=C([O-])[C@H]1[C@@H]2CC[C@@H](O2)[C@H]1C(=O)N1CCC([N@H+]2CCCOCC2)CC1	REAL300004534232	1	53	0.0	-75.79	370.16	6.97	-68.82
O=C([O-])C1=CC=CC2=C(C(=O)N3CCC([N@@H+]4CCCOCC4)CC3)C=CC=C12	REAL300004534233	0	54	0.0	-81.38	388.49	10.11	-71.27
O=C([O-])C1=CC=CC2=C(C(=O)N3CCC([N@H+]4CCCOCC4)CC3)C=CC=C12	REAL300004534233	1	54	0.0	-81.19	388.20	10.02	-71.17
CC(C)[C@]1(C(=O)N2CCC([N@@H+]3CCCOCC3)CC2)C[C@H]1C(=O)[O-]	REAL300004534234	0	54	0.0	-80.43	371.91	8.89	-71.54
CC(C)[C@]1(C(=O)N2CCC([N@H+]3CCCOCC3)CC2)C[C@H]1C(=O)[O-]	REAL300004534234	1	54	0.0	-53.77	370.15	8.06	-45.71
CC1=CC(C(=O)[O-])=CC=C1CC(=O)N1CCC([N@@H+]2CCCOCC2)CC1	REAL300004534235	0	54	0.0	-93.33	391.15	9.52	-83.81
CC1=CC(C(=O)[O-])=CC=C1CC(=O)N1CCC([N@H+]2CCCOCC2)CC1	REAL300004534235	1	54	0.0	-92.89	390.67	9.48	-83.41
O=C([O-])C1=CSC(CC(=O)N2CCC([N@@H+]3CCCOCC3)CC2)=C1	REAL300004534236	0	48	0.0	-87.79	365.98	8.18	-79.61
O=C([O-])C1=CSC(CC(=O)N2CCC([N@H+]3CCCOCC3)CC2)=C1	REAL300004534236	1	48	0.0	-86.73	365.56	8.15	-78.58
O=C([O-])C1=CC=C(CC(=O)N2CCC([N@@H+]3CCCOCC3)CC2)C=C1F	REAL300004534237	0	51	0.0	-92.64	378.95	9.06	-83.58
O=C([O-])C1=CC=C(CC(=O)N2CCC([N@H+]3CCCOCC3)CC2)C=C1F	REAL300004534237	1	51	0.0	-94.03	378.56	9.04	-84.99
CC1(C)[C@H](C(=O)[O-])[C@@H]1C(=O)N1CCC([N@@H+]2CCCOCC2)CC1	REAL300004534238	0	51	0.0	-74.56	356.87	7.79	-66.77
CC1(C)[C@H](C(=O)[O-])[C@@H]1C(=O)N1CCC([N@H+]2CCCOCC2)CC1	REAL300004534238	1	51	0.0	-67.61	357.07	8.07	-59.54
O=C([O-])C1=C2CCCCC2=C(C(=O)N2CCC([N@@H+]3CCCOCC3)CC2)S1	REAL300004534239	0	55	0.0	-74.96	398.55	9.57	-65.39
O=C([O-])C1=C2CCCCC2=C(C(=O)N2CCC([N@H+]3CCCOCC3)CC2)S1	REAL300004534239	1	55	0.0	-74.11	395.05	9.27	-64.84
O=C([O-])C12CCC(C(=O)N3CCC([N@@H+]4CCCOCC4)CC3)(CC1)CC2	REAL300004534240	0	58	0.0	-80.50	384.83	8.68	-71.82
O=C([O-])C12CCC(C(=O)N3CCC([N@H+]4CCCOCC4)CC3)(CC1)CC2	REAL300004534240	1	58	0.0	-80.90	383.37	8.57	-72.33
CC1=NN=C(C2CCN(C(=O)C[N@@H+]3CCCC(C(=O)[O-])C3)C2)N1	REAL300004534308	0	46	0.0	-54.43	348.39	7.20	-47.23
CC1=NN=C(C2CCN(C(=O)C[N@H+]3CCCC(C(=O)[O-])C3)C2)N1	REAL300004534308	1	46	0.0	-58.43	355.31	7.63	-50.80
CC(C)(CNC(=O)C[N@@H+]1CCCC(C(=O)[O-])C1)OCC1CC1	REAL300004534392	0	50	0.0	-46.53	375.22	7.28	-39.25
CC(C)(CNC(=O)C[N@H+]1CCCC(C(=O)[O-])C1)OCC1CC1	REAL300004534392	1	50	0.0	-43.89	366.99	6.83	-37.06
O=C([O-])C1CCC[N@@H+](CC(=O)NC2(CO)C3CC4CC(C3)CC2C4)C1	REAL300004534486	0	55	0.0	-44.49	366.71	6.27	-38.22
O=C([O-])C1CCC[N@H+](CC(=O)NC2(CO)C3CC4CC(C3)CC2C4)C1	REAL300004534486	1	55	0.0	-46.54	373.43	6.31	-40.23
CS(=O)(=O)CC1(CNC(=O)C[N@@H+]2CCCC(C(=O)[O-])C2)CCC1	REAL300004534604	0	49	0.0	-62.23	372.31	4.68	-57.55
CS(=O)(=O)CC1(CNC(=O)C[N@H+]2CCCC(C(=O)[O-])C2)CCC1	REAL300004534604	1	49	0.0	-57.54	377.80	4.77	-52.77
CC(C)OCC(C)(C)NC(=O)C[N@@H+]1CCCC(C(=O)[O-])C1	REAL300004534677	0	49	0.0	-48.18	358.14	6.61	-41.57
CC(C)OCC(C)(C)NC(=O)C[N@H+]1CCCC(C(=O)[O-])C1	REAL300004534677	1	49	0.0	-48.73	364.35	6.63	-42.10
CC(NC(=O)C[N@@H+]1CCCC(C(=O)[O-])C1)C1=NC(C(F)(F)F)=NO1	REAL300004534774	0	41	0.0	-51.65	341.97	4.08	-47.57
CC(NC(=O)C[N@H+]1CCCC(C(=O)[O-])C1)C1=NC(C(F)(F)F)=NO1	REAL300004534774	1	41	0.0	-51.64	342.02	4.08	-47.56
COC1=CC(NCCCNC(=O)C[N@@H+]2CCCC(C(=O)[O-])C2)=NC=N1	REAL300004534903	0	50	0.0	-53.55	394.77	4.49	-49.06
COC1=CC(NCCCNC(=O)C[N@H+]2CCCC(C(=O)[O-])C2)=NC=N1	REAL300004534903	1	50	0.0	-54.18	395.41	4.51	-49.67
CC1(C)CCC(CCNC(=O)C[N@@H+]2CCCC(C(=O)[O-])C2)OC1	REAL300004535057	0	53	0.0	-49.16	383.39	7.41	-41.75
CC1(C)CCC(CCNC(=O)C[N@H+]2CCCC(C(=O)[O-])C2)OC1	REAL300004535057	1	53	0.0	-48.52	389.61	7.42	-41.10
O=C([O-])C1CCC[N@H+](CC(=O)N2CCCC3(C=CC4=CC=CC=C4O3)C2)C1	REAL300004535177	0	53	0.0	-46.01	389.36	10.43	-35.58
O=C([O-])C1CCC[N@@H+](CC(=O)N2CCCC3(C=CC4=CC=CC=C4O3)C2)C1	REAL300004535177	1	53	0.0	-49.90	390.63	10.89	-39.01
O=C([O-])C1CCC[N@H+](CC(=O)N2CCCC3(COCCO3)C2)C1	REAL300004535294	0	49	0.0	-44.64	345.73	6.04	-38.60
O=C([O-])C1CCC[N@@H+](CC(=O)N2CCCC3(COCCO3)C2)C1	REAL300004535294	1	49	0.0	-49.46	347.61	6.49	-42.97
COC1=CC=CC=C1C(O)CNC(=O)C[N@@H+]1CCCC(C(=O)[O-])C1	REAL300004535412	0	48	0.0	-48.69	367.80	4.41	-44.28
COC1=CC=CC=C1C(O)CNC(=O)C[N@H+]1CCCC(C(=O)[O-])C1	REAL300004535412	1	48	0.0	-49.89	374.00	4.43	-45.46
CC1=CC=C(C(O)CNC(=O)C[N@@H+]2CCCC(C(=O)[O-])C2)C=C1	REAL300004535524	0	47	0.0	-48.89	361.38	5.68	-43.21
CC1=CC=C(C(O)CNC(=O)C[N@H+]2CCCC(C(=O)[O-])C2)C=C1	REAL300004535524	1	47	0.0	-46.88	360.21	5.24	-41.64
COC1=CC=C(C(O)CNC(=O)C[N@@H+]2CCCC(C(=O)[O-])C2)C=C1	REAL300004535642	0	48	0.0	-50.65	369.44	4.31	-46.34
COC1=CC=C(C(O)CNC(=O)C[N@H+]2CCCC(C(=O)[O-])C2)C=C1	REAL300004535642	1	48	0.0	-51.87	375.17	4.42	-47.45
O=C([O-])C1CCC[N@H+](CC(=O)N2CCCC(OCC(F)(F)F)C2)C1	REAL300004535767	0	47	0.0	-47.27	360.98	7.47	-39.80
O=C([O-])C1CCC[N@@H+](CC(=O)N2CCCC(OCC(F)(F)F)C2)C1	REAL300004535767	1	47	0.0	-51.05	368.43	7.93	-43.12
CN1C=CN=C1C1=CC=CC(NC(=O)C[N@@H+]2CCCC(C(=O)[O-])C2)=C1	REAL300004535895	0	47	0.0	-56.91	365.40	9.17	-47.74
CN1C=CN=C1C1=CC=CC(NC(=O)C[N@H+]2CCCC(C(=O)[O-])C2)=C1	REAL300004535895	1	47	0.0	-61.74	359.95	9.19	-52.55
CC(C(=O)[O-])C(=O)N1CC[NH+](CC2=CC=C(C3=CC=CC(Cl)=C3)S2)CC1	REAL300004535944	1	47	0.0	-75.22	395.35	12.59	-62.63
O=C([O-])C1CCC[N@H+](CC(=O)NCC2=NN(C3=CC=CC=C3)N=C2)C1	REAL300004536071	0	46	0.0	-52.86	371.14	7.20	-45.66
O=C([O-])C1CCC[N@@H+](CC(=O)NCC2=NN(C3=CC=CC=C3)N=C2)C1	REAL300004536071	1	46	0.0	-49.79	364.94	7.18	-42.61
O=C([O-])C1CCC[N@H+](CC(=O)NCC2=CC3=CC=CN=C3C=C2)C1	REAL300004536194	0	45	0.0	-53.03	357.83	7.78	-45.25
O=C([O-])C1CCC[N@@H+](CC(=O)NCC2=CC3=CC=CN=C3C=C2)C1	REAL300004536194	1	45	0.0	-50.59	351.62	7.76	-42.83
CC1=CC=C(NC(=O)C[N@@H+]2CCCC(C(=O)[O-])C2)C(C)=C1O	REAL300004536274	0	44	0.0	-51.34	337.77	6.09	-45.25
CC1=CC=C(NC(=O)C[N@H+]2CCCC(C(=O)[O-])C2)C(C)=C1O	REAL300004536274	1	44	0.0	-51.13	332.01	6.15	-44.98
O=C([O-])C1=CC=C(C(=O)NCC2([NH+]3CCSCC3)CCCC2)C=C1	REAL300004536303	0	48	0.0	-73.90	360.14	9.25	-64.65
O=C([O-])COC1=CC=CC(C(=O)NCC2([NH+]3CCSCC3)CCCC2)=C1	REAL300004536304	0	52	0.0	-81.65	390.51	9.51	-72.14
O=C([O-])C1=CC=CC(C(=O)NCC2([NH+]3CCSCC3)CCCC2)=C1	REAL300004536305	0	48	0.0	-84.02	359.44	9.24	-74.78
O=C([O-])C1=CC=C(C(=O)NCC2([NH+]3CCSCC3)CCCC2)S1	REAL300004536306	0	45	0.0	-63.97	354.45	8.40	-55.57
O=C([O-])C1=CC=CC(C(=O)NCC2([NH+]3CCSCC3)CCCC2)=N1	REAL300004536307	0	47	0.0	-53.47	358.27	7.51	-45.96
O=C([O-])C1=CC=C(CCC(=O)NCC2([NH+]3CCSCC3)CCCC2)C=C1	REAL300004536308	0	54	0.0	-78.77	406.22	10.73	-68.04
O=C([O-])C1=CC(C(=O)NCC2([NH+]3CCSCC3)CCCC2)=CC=N1	REAL300004536309	0	47	0.0	-86.71	355.52	7.48	-79.23
O=C([O-])C1=CC=C(C=CC(=O)NCC2([NH+]3CCSCC3)CCCC2)C=C1	REAL300004536310	0	52	0.0	-78.98	394.67	10.43	-68.55
O=C([O-])C1=CC(C(=O)NCC2([NH+]3CCSCC3)CCCC2)=CC([N+](=O)[O-])=C1	REAL300004536311	0	50	0.0	-74.48	389.25	10.15	-64.33
O=C([O-])C1=CC(C(=O)NCC2([NH+]3CCSCC3)CCCC2)=CC([N+](=O)[O-])=C1	REAL300004536312	0	50	0.0	-74.48	389.25	10.15	-64.33
O=C([O-])C1=CC=C(C(=O)NCC2([NH+]3CCSCC3)CCCC2)O1	REAL300004536313	0	45	0.0	-57.16	346.59	7.63	-49.53
O=C([O-])C1=CC=CC=C1CCC(=O)NCC1([NH+]2CCSCC2)CCCC1	REAL300004536314	0	54	0.0	-61.85	397.61	10.47	-51.38
O=C([O-])C1=CC(CC(=O)NCC2([NH+]3CCSCC3)CCCC2)=CC=C1	REAL300004536315	0	51	0.0	-80.73	387.97	10.12	-70.61
O=C([O-])C1(C(=O)NCC2([NH+]3CCSCC3)CCCC2)CC1	REAL300004536316	0	45	0.0	-47.04	336.47	7.97	-39.07
O=C([O-])C1(C(=O)NCC2([NH+]3CCSCC3)CCCC2)CC1	REAL300004536317	0	45	0.0	-47.04	336.47	7.97	-39.07
O=C([O-])C1CCCC(C(=O)NCC2([NH+]3CCSCC3)CCCC2)C1	REAL300004536318	0	54	0.0	-81.65	385.74	9.46	-72.19
O=C([O-])C1=CC=C(C(=O)NCC2([NH+]3CCSCC3)CCCC2)C=N1	REAL300004536319	0	47	0.0	-72.38	356.05	7.48	-64.90
O=C([O-])C1=CC=C(C(=O)NCC2([NH+]3CCSCC3)CCCC2)N=C1	REAL300004536320	0	47	0.0	-60.94	356.84	7.50	-53.44
CC(C)(CC(=O)[O-])CC(=O)NCC1([NH+]2CCSCC2)CCCC1	REAL300004536321	0	53	0.0	-72.16	372.45	8.88	-63.28
O=C([O-])C1=CC=C(C(=O)NCC2([NH+]3CCSCC3)CCCC2)C(F)=C1	REAL300004536322	0	48	0.0	-74.69	364.67	9.31	-65.38
O=C([O-])C1=CN=C(C(=O)NCC2([NH+]3CCSCC3)CCCC2)C=N1	REAL300004536323	0	46	0.0	-64.51	353.13	5.65	-58.86
O=C([O-])[C@H]1CC[C@H](C(=O)NCC2([NH+]3CCSCC3)CCCC2)CC1	REAL300004536324	0	54	0.0	-73.28	386.28	9.48	-63.80
O=C([O-])C1CCC(C(=O)NCC2([NH+]3CCSCC3)CCCC2)CC1	REAL300004536325	0	54	0.0	-73.42	385.56	9.48	-63.94
O=C([O-])C1=CC=C(CC(=O)NCC2([NH+]3CCSCC3)CCCC2)C=C1	REAL300004536326	0	51	0.0	-87.00	387.96	10.13	-76.87
O=C([O-])C1=CN(CC(=O)NCC2([NH+]3CCSCC3)CCCC2)N=N1	REAL300004536327	0	47	0.0	-85.53	363.35	6.16	-79.37
CC1=NC(C(=O)NCC2([NH+]3CCSCC3)CCCC2)=CC=C1C(=O)[O-]	REAL300004536328	0	50	0.0	-61.03	373.89	8.03	-53.00
O=C([O-])C1=CC=C(C(=O)NCC2([NH+]3CCSCC3)CCCC2)C=C1	REAL300004536329	0	48	0.0	-73.90	360.14	9.25	-64.65
O=C([O-])[C@@H]1CC[C@H](C(=O)NCC2([NH+]3CCSCC3)CCCC2)C1	REAL300004536330	0	51	0.0	-79.83	368.62	8.79	-71.04
O=C([O-])CC1=CC=CC(C(=O)NCC2([NH+]3CCSCC3)CCCC2)=C1	REAL300004536331	0	51	0.0	-75.97	381.62	10.00	-65.97
O=C([O-])CC1=C(C(=O)NCC2([NH+]3CCSCC3)CCCC2)C=CO1	REAL300004536332	0	48	0.0	-72.00	361.88	8.14	-63.86
CC1=COC(CC(=O)[O-])=C1C(=O)NCC1([NH+]2CCSCC2)CCCC1	REAL300004536333	0	51	0.0	-72.30	389.44	8.77	-63.53
O=C([O-])C1=CC=NC(C(=O)NCC2([NH+]3CCSCC3)CCCC2)=C1	REAL300004536334	0	47	0.0	-69.59	357.75	7.52	-62.07
O=C([O-])C12CC(C(=O)NCC3([NH+]4CCSCC4)CCCC3)(C1)C2	REAL300004536335	0	49	0.0	-72.81	364.92	9.08	-63.73
O=C([O-])C1(C(=O)NCC2([NH+]3CCSCC3)CCCC2)CCC1	REAL300004536336	0	48	0.0	-42.66	345.61	8.26	-34.40
CC(C)(C(=O)[O-])C(=O)NCC1([NH+]2CCSCC2)CCCC1	REAL300004536337	0	47	0.0	-73.91	340.03	8.45	-65.46
O=C(CC1CCC(C(=O)[O-])CC1)NCC1([NH+]2CCSCC2)CCCC1	REAL300004536338	0	57	0.0	-80.67	404.95	10.17	-70.50
O=C([O-])C12CCC(C(=O)NCC3([NH+]4CCSCC4)CCCC3)(CC1)C2	REAL300004536339	0	55	0.0	-83.09	393.96	9.61	-73.48
O=C([O-])C12CCC(C(=O)NCC3([NH+]4CCSCC4)CCCC3)(CC1)CC2	REAL300004536340	0	58	0.0	-76.71	403.72	10.14	-66.57
CC(C)(CC(=O)[O-])CC(=O)NCC1([NH+]2CCSCC2)CCCC1	REAL300004536341	0	53	0.0	-72.16	372.45	8.88	-63.28
O=C([O-])CCCC(=O)NCC1([NH+]2CCSCC2)CCCC1	REAL300004536342	0	47	0.0	-74.66	350.10	8.06	-66.60
CC(CC(=O)[O-])CC(=O)NCC1([NH+]2CCSCC2)CCCC1	REAL300004536343	0	50	0.0	-73.52	362.70	8.50	-65.02
O=C([O-])C1=C2N=CC=C(C(=O)NCC3([NH+]4CCSCC4)CCCC3)N2N=C1	REAL300004536344	0	50	0.0	-70.28	382.01	8.55	-61.73
O=C([O-])C1=CC(C(=O)NCC2([NH+]3CCSCC3)CCCC2)=NO1	REAL300004536345	0	44	0.0	-59.59	341.02	6.81	-52.78
O=C([O-])C1(C(=O)NCC2([NH+]3CCSCC3)CCCC2)CCCC1	REAL300004536346	0	51	0.0	-45.09	362.17	8.94	-36.15
CC1=C(C(=O)NCC2([NH+]3CCSCC3)CCCC2)C=C(C(=O)[O-])O1	REAL300004536347	0	48	0.0	-63.01	363.28	8.38	-54.63
CC1=C(C(=O)[O-])OC(C(=O)NCC2([NH+]3CCSCC3)CCCC2)=C1	REAL300004536348	0	48	0.0	-56.95	363.79	8.21	-48.74
O=C([O-])C1=CN(CC(=O)NCC2([NH+]3CCSCC3)CCCC2)N=C1	REAL300004536349	0	48	0.0	-82.91	366.18	7.37	-75.54
O=C([O-])C=CC1=CC=C(C(=O)NCC2([NH+]3CCSCC3)CCCC2)O1	REAL300004536350	0	49	0.0	-62.38	379.71	8.82	-53.56
O=C([O-])C1(C(=O)NCC2([NH+]3CCSCC3)CCCC2)CC2(CCC2)C1	REAL300004536351	0	55	0.0	-50.40	395.84	9.96	-40.44
O=C([O-])COC1=CC=C(C(=O)NCC2([NH+]3CCSCC3)CCCC2)C=C1	REAL300004536352	0	52	0.0	-74.20	390.44	9.53	-64.67
O=C([O-])CSCCC(=O)NCC1([NH+]2CCSCC2)CCCC1	REAL300004536353	0	48	0.0	-70.74	373.13	8.64	-62.10
O=C([O-])C1=CC=C(C(=O)NCC2([NH+]3CCSCC3)CCCC2)N=C1	REAL300004536354	0	47	0.0	-60.94	356.84	7.50	-53.44
O=C([O-])COCC(=O)NCC1([NH+]2CCSCC2)CCCC1	REAL300004536355	0	45	0.0	-76.18	342.23	7.31	-68.87
CN1N=C(C(=O)[O-])C=C1C(=O)NCC1([NH+]2CCSCC2)CCCC1	REAL300004536356	0	48	0.0	-68.78	361.61	6.90	-61.88
C[C@@H]1C[C@H](C(=O)NCC2([NH+]3CCSCC3)CCCC2)O[C@H]1C(=O)[O-]	REAL300004536357	0	52	0.0	-77.28	382.50	8.76	-68.52
CC(C)(CCC(=O)[O-])C(=O)NCC1([NH+]2CCSCC2)CCCC1	REAL300004536358	0	53	0.0	-77.68	378.12	8.79	-68.89
O=C([O-])CC1=CC=C(C(=O)NCC2([NH+]3CCSCC3)CCCC2)C=C1	REAL300004536359	0	51	0.0	-69.46	381.61	10.01	-59.45
O=C([O-])C=CC1=CC=C(C(=O)NCC2([NH+]3CCSCC3)CCCC2)C=C1	REAL300004536360	0	52	0.0	-76.02	391.51	10.53	-65.49
O=C(C=CC1=CC(C(=O)[O-])=CO1)NCC1([NH+]2CCSCC2)CCCC1	REAL300004536361	0	49	0.0	-74.62	379.22	8.68	-65.94
O=C([O-])CCC1=CC=CC=C1C(=O)NCC1([NH+]2CCSCC2)CCCC1	REAL300004536362	0	54	0.0	-78.18	395.24	10.78	-67.40
O=C([O-])C1=C(COCC(=O)NCC2([NH+]3CCSCC3)CCCC2)OC=N1	REAL300004536363	0	51	0.0	-80.32	392.92	4.99	-75.33
O=C(C=CC1=CC=C(C(=O)[O-])O1)NCC1([NH+]2CCSCC2)CCCC1	REAL300004536364	0	49	0.0	-67.81	383.90	9.26	-58.55
O=C([O-])[C@@H]1CC[C@H](C(=O)NCC2([NH+]3CCSCC3)CCCC2)C1	REAL300004536365	0	51	0.0	-79.83	368.62	8.79	-71.04
CC1=CC=C(C(=O)NCC2([NH+]3CCSCC3)CCCC2)C=C1C(=O)[O-]	REAL300004536366	0	51	0.0	-82.82	376.23	9.79	-73.03
O=C([O-])C1=CN=CC(C(=O)NCC2([NH+]3CCSCC3)CCCC2)=C1	REAL300004536367	0	47	0.0	-75.46	354.59	7.44	-68.02
CC1=NC=C(C(=O)[O-])C=C1C(=O)NCC1([NH+]2CCSCC2)CCCC1	REAL300004536368	0	50	0.0	-56.03	371.63	8.11	-47.92
O=C([O-])C1=NN(CC(=O)NCC2([NH+]3CCSCC3)CCCC2)C=C1	REAL300004536369	0	48	0.0	-94.62	365.51	7.40	-87.22
O=C([O-])C1=NN(CCCC(=O)NCC2([NH+]3CCSCC3)CCCC2)C=C1	REAL300004536370	0	54	0.0	-94.71	409.83	8.78	-85.93
O=C([O-])[C@@H]1CC[C@@H]1C(=O)NCC1([NH+]2CCSCC2)CCCC1	REAL300004536371	0	48	0.0	-75.39	346.84	9.33	-66.06
O=C([O-])CC[C@@H]1CC[C@H](C(=O)NCC2([NH+]3CCSCC3)CCCC2)O1	REAL300004536372	0	55	0.0	-82.36	403.90	9.15	-73.21
O=C(CC[C@@H]1C[C@H](C(=O)[O-])CO1)NCC1([NH+]2CCSCC2)CCCC1	REAL300004536373	0	55	0.0	-73.64	402.03	8.03	-65.61
O=C([O-])[C@@H]1CC[C@@H]1C(=O)NCC1([NH+]2CCSCC2)CCCC1	REAL300004536374	0	48	0.0	-75.39	346.84	9.33	-66.06
O=C([O-])[C@@H]1C[C@@H]1C(=O)NCC1([NH+]2CCSCC2)CCCC1	REAL300004536375	0	45	0.0	-70.21	334.19	8.53	-61.68
CC1=C(C(=O)NCC2([NH+]3CCSCC3)CCCC2)OC(C(=O)[O-])=C1	REAL300004536376	0	48	0.0	-57.05	363.67	8.31	-48.74
O=C([O-])[C@H]1C2C=CC(CC2)[C@H]1C(=O)NCC1([NH+]2CCSCC2)CCCC1	REAL300004536377	0	56	0.0	-61.47	392.99	10.69	-50.78
CCC(C(=O)[O-])C(=O)NCC1([NH+]2CCSCC2)CCCC1	REAL300004536378	0	47	0.0	-43.21	339.73	7.76	-35.45
CC(C)C(C(=O)[O-])C(=O)NCC1([NH+]2CCSCC2)CCCC1	REAL300004536379	0	50	0.0	-48.33	352.18	8.45	-39.88
O=C([O-])[C@@H]1CCCC[C@@H]1C(=O)NCC1([NH+]2CCSCC2)CCCC1	REAL300004536380	0	54	0.0	-69.53	373.52	10.00	-59.53
O=C(CN1CCCC(C(=O)[O-])C1)NCC1([NH+]2CCSCC2)CCCC1	REAL300004536381	1	56	0.0	-71.82	400.04	7.31	-64.51
O=C([O-])[C@@H]1C[C@H]1C(=O)NCC1([NH+]2CCSCC2)CCCC1	REAL300004536382	0	45	0.0	-70.16	337.86	8.02	-62.14
O=C([O-])C1(C(=O)NCC2([NH+]3CCSCC3)CCCC2)CC1C1=CC=CC=C1	REAL300004536383	0	55	0.0	-48.81	405.29	11.47	-37.34
O=C([O-])C1CC12CC(C(=O)NCC1([NH+]3CCSCC3)CCCC1)C2	REAL300004536384	0	52	0.0	-67.53	383.92	9.85	-57.68
O=C([O-])[C@H]1C[C@@H](C(=O)NCC2([NH+]3CCSCC3)CCCC2)C1	REAL300004536385	0	48	0.0	-75.76	351.17	8.21	-67.55
CC(C)[C@@]1(C(=O)[O-])C[C@@H]1C(=O)NCC1([NH+]2CCSCC2)CCCC1	REAL300004536386	0	54	0.0	-77.91	388.42	10.39	-67.52
CC1=CC=C(C(=O)[O-])C=C1C(=O)NCC1([NH+]2CCSCC2)CCCC1	REAL300004536387	0	51	0.0	-56.26	376.23	9.93	-46.33
CC1(C(=O)[O-])CC(C(=O)NCC2([NH+]3CCSCC3)CCCC2)C1	REAL300004536388	0	51	0.0	-63.42	372.42	8.86	-54.56
O=C([O-])C1=C(C(=O)NCC2([NH+]3CCSCC3)CCCC2)C=CS1	REAL300004536389	0	45	0.0	-71.37	348.91	9.11	-62.26
O=C([O-])C1=NNC(C(=O)NCC2([NH+]3CCSCC3)CCCC2)=C1	REAL300004536390	0	45	0.0	-78.03	344.01	5.66	-72.37
CC1=C(C(=O)[O-])C=NC=C1C(=O)NCC1([NH+]2CCSCC2)CCCC1	REAL300004536391	0	50	0.0	-73.38	365.76	8.02	-65.36
CCCC(C(=O)[O-])C(=O)NCC1([NH+]2CCSCC2)CCCC1	REAL300004536392	0	50	0.0	-43.24	361.23	8.53	-34.71
CC1=CC(C(=O)[O-])=CC=C1C(=O)NCC1([NH+]2CCSCC2)CCCC1	REAL300004536393	0	51	0.0	-74.96	376.64	10.15	-64.81
O=C([O-])C1=CC=C(C(=O)NCC2([NH+]3CCSCC3)CCCC2)C(Cl)=C1	REAL300004536394	0	48	0.0	-73.15	372.63	9.74	-63.41
O=C([O-])C1CC2(C1)CC(C(=O)NCC1([NH+]3CCSCC3)CCCC1)C2	REAL300004536395	0	55	0.0	-76.57	402.43	10.37	-66.20
COC1=CC(C(=O)[O-])=NC(C(=O)NCC2([NH+]3CCSCC3)CCCC2)=C1	REAL300004536396	0	51	0.0	-51.94	388.00	6.83	-45.11
CN1C(C(=O)[O-])=CC=C1C(=O)NCC1([NH+]2CCSCC2)CCCC1	REAL300004536397	0	49	0.0	-73.55	363.01	8.45	-65.10
O=C([O-])C1(C(=O)NCC2([NH+]3CCSCC3)CCCC2)CC=CC1	REAL300004536398	0	49	0.0	-52.15	357.64	8.60	-43.55
O=C([O-])CCC1=CC=C(C(=O)NCC2([NH+]3CCSCC3)CCCC2)C=C1	REAL300004536399	0	54	0.0	-73.51	403.01	10.82	-62.69
CC1=NNC(C(=O)NCC2([NH+]3CCSCC3)CCCC2)=C1C(=O)[O-]	REAL300004536400	0	48	0.0	-73.96	355.68	7.06	-66.90
O=C([O-])CC1(CC(=O)NCC2([NH+]3CCSCC3)CCCC2)CC1	REAL300004536401	0	51	0.0	-59.62	372.70	8.96	-50.66
O=C([O-])C1C(F)(F)C12CC(C(=O)NCC1([NH+]3CCSCC3)CCCC1)C2	REAL300004536402	0	52	0.0	-73.87	397.37	9.95	-63.92
O=C([O-])C1=NC(C(=O)NCC2([NH+]3CCSCC3)CCCC2)=CS1	REAL300004536403	0	44	0.0	-52.21	349.82	6.38	-45.83
COC(C(=O)[O-])C(=O)NCC1([NH+]2CCSCC2)CCCC1	REAL300004536404	0	45	0.0	-49.26	336.16	6.95	-42.31
C[C@]1(C(=O)NCC2([NH+]3CCSCC3)CCCC2)C[C@H]1C(=O)[O-]	REAL300004536405	0	48	0.0	-77.07	349.88	9.34	-67.73
CC1=C(C(=O)NCC2([NH+]3CCSCC3)CCCC2)C=C(C(=O)[O-])S1	REAL300004536406	0	48	0.0	-58.72	368.70	9.08	-49.64
CC1=C(C(=O)[O-])C=CC(F)=C1C(=O)NCC1([NH+]2CCSCC2)CCCC1	REAL300004536407	0	51	0.0	-62.80	383.38	9.52	-53.28
O=C([O-])C1=NC=CC=C1CCC(=O)NCC1([NH+]2CCSCC2)CCCC1	REAL300004536408	0	53	0.0	-73.07	393.89	8.72	-64.35
O=C([O-])C12CC(C(=O)NCC3([NH+]4CCSCC4)CCCC3)(C1)OC2	REAL300004536409	0	50	0.0	-65.23	373.71	7.00	-58.23
CC(C(=O)[O-])C(=O)NCC1([NH+]2CCSCC2)CCCC1	REAL300004536410	0	44	0.0	-71.35	322.82	7.87	-63.48
O=C([O-])C1=CC=C(/C=C/C(=O)NCC2([NH+]3CCSCC3)CCCC2)C=C1	REAL300004536411	0	52	0.0	-79.04	394.67	10.43	-68.61
CC1CC1(C(=O)[O-])C(=O)NCC1([NH+]2CCSCC2)CCCC1	REAL300004536412	0	48	0.0	-40.42	349.77	8.73	-31.69
O=C([O-])C1(C(=O)NCC2([NH+]3CCSCC3)CCCC2)CC2(CCC2)C1	REAL300004536413	0	55	0.0	-50.40	395.84	9.96	-40.44
CN1N=CC(C(=O)[O-])=C1C(=O)NCC1([NH+]2CCSCC2)CCCC1	REAL300004536414	0	48	0.0	-79.78	353.68	7.96	-71.82
O=C([O-])C1=CSC2=C1NC(C(=O)NCC1([NH+]3CCSCC3)CCCC1)=C2	REAL300004536415	0	49	0.0	-60.39	385.32	8.26	-52.13
O=C([O-])C1=CC2=C(C=C(C(=O)NCC3([NH+]4CCSCC4)CCCC3)N2)S1	REAL300004536416	0	49	0.0	-76.01	385.51	8.39	-67.62
O=C([O-])C1=COC2=C1NC(C(=O)NCC1([NH+]3CCSCC3)CCCC1)=C2	REAL300004536417	0	49	0.0	-62.87	376.68	7.40	-55.47
CC1=C(C(=O)[O-])C=CC=C1C(=O)NCC1([NH+]2CCSCC2)CCCC1	REAL300004536418	0	51	0.0	-81.99	370.29	9.79	-72.20
O=C([O-])C1=CC=C(C=CC(=O)NCC2([NH+]3CCSCC3)CCCC2)C=N1	REAL300004536419	0	51	0.0	-79.97	390.45	8.65	-71.32
C=C1CCC1(C(=O)[O-])C(=O)NCC1([NH+]2CCSCC2)CCCC1	REAL300004536420	0	49	0.0	-44.01	359.62	8.71	-35.30
O=C([O-])C1=CSC(C(=O)NCC2([NH+]3CCSCC3)CCCC2)=C1	REAL300004536421	0	45	0.0	-77.16	352.65	8.24	-68.92
O=C([O-])[C@H]1[C@@H]2CC[C@@H](O2)[C@H]1C(=O)NCC1([NH+]2CCSCC2)CCCC1	REAL300004536422	0	53	0.0	-67.83	381.51	8.16	-59.67
O=C([O-])C1=CC=CC2=C(C(=O)NCC3([NH+]4CCSCC4)CCCC3)C=CC=C12	REAL300004536423	0	54	0.0	-81.31	396.17	11.32	-69.99
CC(C)[C@]1(C(=O)NCC2([NH+]3CCSCC3)CCCC2)C[C@H]1C(=O)[O-]	REAL300004536424	0	54	0.0	-57.77	390.05	9.50	-48.27
CC1=CC(C(=O)[O-])=CC=C1CC(=O)NCC1([NH+]2CCSCC2)CCCC1	REAL300004536425	0	54	0.0	-88.84	400.80	10.37	-78.47
O=C([O-])C1=CSC(CC(=O)NCC2([NH+]3CCSCC3)CCCC2)=C1	REAL300004536426	0	48	0.0	-81.09	375.65	9.05	-72.04
O=C([O-])C1=CC=C(CC(=O)NCC2([NH+]3CCSCC3)CCCC2)C=C1F	REAL300004536427	0	51	0.0	-90.10	389.36	9.94	-80.16
CC1(C)[C@H](C(=O)[O-])[C@@H]1C(=O)NCC1([NH+]2CCSCC2)CCCC1	REAL300004536428	0	51	0.0	-66.27	366.13	8.75	-57.52
O=C([O-])C12CCC(C(=O)NCC3([NH+]4CCSCC4)CCCC3)(CC1)CC2	REAL300004536429	0	58	0.0	-76.71	403.72	10.14	-66.57
CN1C=NN=C1C1CCCN(C(=O)C[N@@H+]2CCCC(C(=O)[O-])C2)C1	REAL300004536502	0	49	0.0	-56.43	368.81	9.90	-46.53
CN1C=NN=C1C1CCCN(C(=O)C[N@H+]2CCCC(C(=O)[O-])C2)C1	REAL300004536502	1	49	0.0	-53.27	362.16	9.45	-43.82
COC1=CC=C(C[NH+](C)C)C=C1NC(=O)C1=CC=C(C(=O)[O-])C=C1	REAL300004536549	0	44	0.0	-71.68	355.17	8.40	-63.28
COC1=CC=C(C[NH+](C)C)C=C1NC(=O)C1=CC=CC(OCC(=O)[O-])=C1	REAL300004536550	0	48	0.0	-72.76	386.31	8.68	-64.08
COC1=CC=C(C[NH+](C)C)C=C1NC(=O)C1=CC=CC(C(=O)[O-])=C1	REAL300004536551	0	44	0.0	-74.55	355.18	8.40	-66.15
COC1=CC=C(C[NH+](C)C)C=C1NC(=O)C1=CC=C(C(=O)[O-])S1	REAL300004536552	0	41	0.0	-69.06	349.46	7.56	-61.50
COC1=CC=C(C[NH+](C)C)C=C1NC(=O)C1=CC=CC(C(=O)[O-])=N1	REAL300004536553	0	43	0.0	-72.54	353.34	6.68	-65.86
COC1=CC=C(C[NH+](C)C)C=C1NC(=O)CCC1=CC=C(C(=O)[O-])C=C1	REAL300004536554	0	50	0.0	-78.12	402.06	9.87	-68.25
COC1=CC=C(C[NH+](C)C)C=C1NC(=O)C1=CC=NC(C(=O)[O-])=C1	REAL300004536555	0	43	0.0	-77.15	351.27	6.63	-70.52
COC1=CC=C(C[NH+](C)C)C=C1NC(=O)C=CC1=CC=C(C(=O)[O-])C=C1	REAL300004536556	0	48	0.0	-76.42	389.67	9.58	-66.84
COC1=CC=C(C[NH+](C)C)C=C1NC(=O)C1=CC(C(=O)[O-])=CC([N+](=O)[O-])=C1	REAL300004536557	0	46	0.0	-64.79	383.38	9.07	-55.72
COC1=CC=C(C[NH+](C)C)C=C1NC(=O)C1=CC(C(=O)[O-])=CC([N+](=O)[O-])=C1	REAL300004536558	0	46	0.0	-64.79	383.38	9.07	-55.72
COC1=CC=C(C[NH+](C)C)C=C1NC(=O)C1=CC=C(C(=O)[O-])O1	REAL300004536559	0	41	0.0	-68.35	341.65	6.80	-61.55
COC1=CC=C(C[NH+](C)C)C=C1NC(=O)CCC1=CC=CC=C1C(=O)[O-]	REAL300004536560	0	50	0.0	-64.86	392.68	9.63	-55.23
COC1=CC=C(C[NH+](C)C)C=C1NC(=O)C1=CC(C)=C(OCC(=O)[O-])C(C)=C1	REAL300004536561	0	54	0.0	-73.43	427.96	10.14	-63.29
COC1=CC=C(C[NH+](C)C)C=C1NC(=O)CC1=CC=CC(C(=O)[O-])=C1	REAL300004536562	0	47	0.0	-71.04	379.84	9.07	-61.97
COC1=CC=C(C[NH+](C)C)C=C1NC(=O)C1CCCC(C(=O)[O-])C1	REAL300004536563	0	50	0.0	-72.73	375.33	8.46	-64.27
COC1=CC=C(C[NH+](C)C)C=C1NC(=O)C1=CC=C(C(=O)[O-])N=C1	REAL300004536564	0	43	0.0	-74.09	351.92	6.61	-67.48
COC1=CC=C(C[NH+](C)C)C=C1NC(=O)C1=CC=C(C(=O)[O-])C=N1	REAL300004536565	0	43	0.0	-66.67	352.61	6.66	-60.01
COC1=CC=C(C[NH+](C)C)C=C1NC(=O)CC(C)(C)CC(=O)[O-]	REAL300004536566	0	49	0.0	-67.18	364.38	7.83	-59.35
COC1=CC=C(C[NH+](C)C)C=C1NC(=O)C1=CC=C(C(=O)[O-])C=C1F	REAL300004536567	0	44	0.0	-69.47	359.75	8.47	-61.00
COC1=CC=C(C[NH+](C)C)C=C1NC(=O)C1=CN=C(C(=O)[O-])C=N1	REAL300004536568	0	42	0.0	-67.89	348.20	4.81	-63.08
COC1=CC=C(C[NH+](C)C)C=C1NC(=O)[C@H]1CC[C@H](C(=O)[O-])CC1	REAL300004536569	0	50	0.0	-71.00	381.57	8.63	-62.37
COC1=CC=C(C[NH+](C)C)C=C1NC(=O)C1CCC(C(=O)[O-])CC1	REAL300004536570	0	50	0.0	-74.20	374.59	8.47	-65.73
COC1=CC=C(C[NH+](C)C)C=C1NC(=O)CC1=CC=C(C(=O)[O-])C=C1	REAL300004536571	0	47	0.0	-76.39	379.88	9.09	-67.30
COC1=CC=C(C[NH+](C)C)C=C1NC(=O)CN1C=C(C(=O)[O-])N=N1	REAL300004536572	0	43	0.0	-78.49	357.86	5.07	-73.42
COC1=CC=C(C[NH+](C)C)C=C1NC(=O)C1=CC=C(C(=O)[O-])C(C)=N1	REAL300004536573	0	46	0.0	-66.83	371.99	7.25	-59.58
COC1=CC=C(C[NH+](C)C)C=C1NC(=O)C1=CC=C(C(=O)[O-])C=C1	REAL300004536574	0	44	0.0	-71.68	355.17	8.40	-63.28
COC1=CC=C(C[NH+](C)C)C=C1NC(=O)[C@H]1CC[C@@H](C(=O)[O-])C1	REAL300004536575	0	47	0.0	-69.13	363.43	7.98	-61.15
COC1=CC=C(C[NH+](C)C)C=C1NC(=O)C1=CC=CC(CC(=O)[O-])=C1	REAL300004536576	0	47	0.0	-69.06	377.41	9.17	-59.89
COC1=CC=C(C[NH+](C)C)C=C1NC(=O)C1=C(CC(=O)[O-])OC=C1	REAL300004536577	0	44	0.0	-66.22	357.69	7.31	-58.91
COC1=CC=C(C[NH+](C)C)C=C1NC(=O)C1=C(CC(=O)[O-])OC=C1C	REAL300004536578	0	47	0.0	-67.61	384.51	7.93	-59.68
COC1=CC=C(C[NH+](C)C)C=C1NC(=O)C1=CC(C(=O)[O-])=CC=N1	REAL300004536579	0	43	0.0	-65.55	352.81	6.68	-58.87
COC1=CC=C(C[NH+](C)C)C=C1NC(=O)CC1CCC(C(=O)[O-])CC1	REAL300004536580	0	53	0.0	-67.08	392.57	9.15	-57.93
COC1=CC=C(C[NH+](C)C)C=C1NC(=O)CC(C)(C)CC(=O)[O-]	REAL300004536581	0	49	0.0	-67.18	364.38	7.83	-59.35
COC1=CC=C(C[NH+](C)C)C=C1NC(=O)CC(C)CC(=O)[O-]	REAL300004536582	0	46	0.0	-68.15	354.58	7.45	-60.70
COC1=CC=C(C[NH+](C)C)C=C1NC(=O)C1=CC=NC2=C(C(=O)[O-])C=NN21	REAL300004536583	0	46	0.0	-83.05	377.08	7.70	-75.35
COC1=CC=C(C[NH+](C)C)C=C1NC(=O)C1=C(CC(=O)[O-])C2=CC=CC=C2N1	REAL300004536584	0	51	0.0	-72.13	408.21	9.10	-63.03
COC1=CC=C(C[NH+](C)C)C=C1NC(=O)C1=NOC(C(=O)[O-])=C1	REAL300004536585	0	40	0.0	-64.08	336.91	5.97	-58.11
COC1=CC=C(C[NH+](C)C)C=C1NC(=O)CC1CCCC2=CC=C(C(=O)[O-])C=C21	REAL300004536586	0	57	0.0	-72.32	433.66	11.32	-61.00
COC1=CC=C(C[NH+](C)C)C=C1NC(=O)C1=C(C)OC(C(=O)[O-])=C1	REAL300004536587	0	44	0.0	-70.85	358.36	7.54	-63.31
COC1=CC=C(C[NH+](C)C)C=C1NC(=O)C1=CC(C)=C(C(=O)[O-])O1	REAL300004536588	0	44	0.0	-68.79	359.55	7.37	-61.42
COC1=CC=C(C[NH+](C)C)C=C1NC(=O)CN1C=C(C(=O)[O-])C=N1	REAL300004536589	0	44	0.0	-75.39	362.78	6.56	-68.83
COC1=CC=C(C[NH+](C)C)C=C1NC(=O)C1=CC=C(C=CC(=O)[O-])O1	REAL300004536590	0	45	0.0	-71.72	374.76	7.98	-63.74
COC1=CC=C(C[NH+](C)C)C=C1NC(=O)C1=CC=C(OCC(=O)[O-])C=C1	REAL300004536591	0	48	0.0	-71.10	386.23	8.69	-62.41
COC1=CC=C(C[NH+](C)C)C=C1NC(=O)CCSCC(=O)[O-]	REAL300004536592	0	44	0.0	-68.45	365.05	7.60	-60.85
COC1=CC=C(C[NH+](C)C)C=C1NC(=O)C1=CC=C(C(=O)[O-])C=N1	REAL300004536593	0	43	0.0	-66.67	352.61	6.66	-60.01
COC1=CC=C(C[NH+](C)C)C=C1NC(=O)C1=CC(C(=O)[O-])=NN1C	REAL300004536594	0	44	0.0	-75.64	355.56	6.24	-69.40
COC1=CC=C(C[NH+](C)C)C=C1NC(=O)[C@H]1C[C@@H](C)[C@H](C(=O)[O-])O1	REAL300004536595	0	48	0.0	-71.64	378.32	7.81	-63.83
COC1=CC=C(C[NH+](C)C)C=C1NC(=O)C1=CC=C(CC(=O)[O-])C=C1	REAL300004536596	0	47	0.0	-68.09	377.40	9.18	-58.91
COC1=CC=C(C[NH+](C)C)C=C1NC(=O)C1=CC=C(C=CC(=O)[O-])C=C1	REAL300004536597	0	48	0.0	-74.20	387.30	9.69	-64.51
COC1=CC=C(C[NH+](C)C)C=C1NC(=O)C=CC1=CC(C(=O)[O-])=CO1	REAL300004536598	0	45	0.0	-71.41	374.26	7.85	-63.56
COC1=CC=C(C[NH+](C)C)C=C1NC(=O)COCC1=C(C(=O)[O-])N=CO1	REAL300004536599	0	47	0.0	-76.03	388.82	4.03	-72.00
COC1=CC=C(C[NH+](C)C)C=C1NC(=O)C=CC1=CC=C(C(=O)[O-])O1	REAL300004536600	0	45	0.0	-72.87	375.80	8.20	-64.67
COC1=CC=C(C[NH+](C)C)C=C1NC(=O)[C@H]1CC[C@@H](C(=O)[O-])C1	REAL300004536601	0	47	0.0	-69.13	363.43	7.98	-61.15
COC1=CC=C(C[NH+](C)C)C=C1NC(=O)C1=CC=C(C)C(C(=O)[O-])=C1	REAL300004536602	0	47	0.0	-74.31	371.56	8.94	-65.37
COC1=CC=C(C[NH+](C)C)C=C1NC(=O)C1=CN=CC(C(=O)[O-])=C1	REAL300004536603	0	43	0.0	-68.69	350.39	6.62	-62.07
COC1=CC=C(C[NH+](C)C)C=C1NC(=O)C1=CC(C(=O)[O-])=CN=C1C	REAL300004536604	0	46	0.0	-67.85	367.09	7.25	-60.60
COC1=CC=C(C[NH+](C)C)C=C1NC(=O)CN1C=CC(C(=O)[O-])=N1	REAL300004536605	0	44	0.0	-83.99	361.30	6.57	-77.42
COC1=CC=C(C[NH+](C)C)C=C1NC(=O)CCCN1C=CC(C(=O)[O-])=N1	REAL300004536606	0	50	0.0	-85.93	404.86	7.94	-77.99
COC1=CC=C(C[NH+](C)C)C=C1NC(=O)[C@H]1CC[C@H]1C(=O)[O-]	REAL300004536607	0	44	0.0	-64.41	341.66	8.21	-56.20
COC1=CC=C(C[NH+](C)C)C=C1NC(=O)[C@H]1CC[C@@H](CCC(=O)[O-])O1	REAL300004536608	0	51	0.0	-73.21	399.07	8.25	-64.96
COC1=CC=C(C[NH+](C)C)C=C1NC(=O)CC[C@@H]1C[C@H](C(=O)[O-])CO1	REAL300004536609	0	51	0.0	-67.74	398.22	7.20	-60.54
COC1=CC=C(C[NH+](C)C)C=C1NC(=O)[C@H]1CC[C@H]1C(=O)[O-]	REAL300004536610	0	44	0.0	-64.41	341.66	8.21	-56.20
COC1=CC=C(C[NH+](C)C)C=C1NC(=O)C1=C(C)C=C(C(=O)[O-])O1	REAL300004536611	0	44	0.0	-69.11	359.44	7.47	-61.64
COC1=CC=C(C[NH+](C)C)C=C1NC(=O)[C@@H]1C2C=CC(CC2)[C@@H]1C(=O)[O-]	REAL300004536612	0	52	0.0	-57.40	378.73	9.56	-47.84
COC1=CC=C(C[NH+](C)C)C=C1NC(=O)C(C(=O)[O-])C(C)C	REAL300004536613	0	46	0.0	-64.97	350.42	7.44	-57.53
COC1=CC=C(C[NH+](C)C)C=C1NC(=O)[C@H]1CCCC[C@H]1C(=O)[O-]	REAL300004536614	0	50	0.0	-63.63	369.63	9.03	-54.60
COC1=CC=C(C[NH+](C)C)C=C1NC(=O)CN1CCCC(C(=O)[O-])C1	REAL300004536615	0	52	0.0	-71.16	395.07	6.46	-64.70
COC1=CC=C(C[NH+](C)C)C=C1NC(=O)C1=C(CC(=O)[O-])C2=CC=CC=C2N1	REAL300004536616	0	51	0.0	-72.13	408.21	9.10	-63.03
COC1=CC=C(C[NH+](C)C)C=C1NC(=O)CN1C=C(C(=O)[O-])C2=CC=CC=C21	REAL300004536617	0	51	0.0	-86.57	413.23	10.54	-76.03
COC1=CC=C(C[NH+](C)C)C=C1NC(=O)C1CC2(CC2C(=O)[O-])C1	REAL300004536618	0	48	0.0	-69.62	378.42	8.75	-60.87
COC1=CC=C(C[NH+](C)C)C=C1NC(=O)[C@H]1C[C@@H](C(=O)[O-])C1	REAL300004536619	0	44	0.0	-73.45	347.79	7.40	-66.05
COC1=CC=C(C[NH+](C)C)C=C1NC(=O)[C@H]1C[C@]1(C(=O)[O-])C(C)C	REAL300004536620	0	50	0.0	-70.95	385.18	9.43	-61.52
COC1=CC=C(C[NH+](C)C)C=C1NC(=O)C1=CC(C(=O)[O-])=CC=C1C	REAL300004536621	0	47	0.0	-71.66	371.63	9.07	-62.59
COC1=CC=C(C[NH+](C)C)C=C1NC(=O)C1CC(C)(C(=O)[O-])C1	REAL300004536622	0	47	0.0	-66.08	364.34	7.82	-58.26
COC1=CC=C(C[NH+](C)C)C=C1NC(=O)C1=CC(C(=O)[O-])=NN1	REAL300004536623	0	41	0.0	-73.78	339.10	4.83	-68.95
COC1=CC=C(C[NH+](C)C)C=C1NC(=O)C1=NNC(C(=O)[O-])=C1	REAL300004536623	1	41	0.0	-63.70	340.30	4.73	-58.97
COC1=CC=C(C[NH+](C)C)C=C1NC(=O)C1=CN=CC(C(=O)[O-])=C1C	REAL300004536624	0	46	0.0	-67.25	360.79	7.17	-60.08
CCCC(C(=O)[O-])C(=O)NC1=CC(C[NH+](C)C)=CC=C1OC	REAL300004536625	0	46	0.0	-67.96	361.40	7.60	-60.36
COC1=CC=C(C[NH+](C)C)C=C1NC(=O)C1=CC=C(C(=O)[O-])C=C1C	REAL300004536626	0	47	0.0	-71.91	371.00	9.08	-62.83
COC1=CC=C(C[NH+](C)C)C=C1NC(=O)C1=CC=C(C(=O)[O-])C=C1Cl	REAL300004536627	0	44	0.0	-69.02	367.70	8.90	-60.12
COC1=CC=C(C[NH+](C)C)C=C1NC(=O)C1CC2(CC(C(=O)[O-])C2)C1	REAL300004536628	0	51	0.0	-73.22	397.02	9.26	-63.96
COC1=CC(C(=O)[O-])=NC(C(=O)NC2=CC(C[NH+](C)C)=CC=C2OC)=C1	REAL300004536629	0	47	0.0	-68.91	383.06	5.99	-62.92
COC1=CC=C(C[NH+](C)C)C=C1NC(=O)C1=CC=C(C(=O)[O-])N1C	REAL300004536630	0	45	0.0	-68.74	358.09	7.60	-61.14
COC1=CC=C(C[NH+](C)C)C=C1NC(=O)C1=CC=C(CCC(=O)[O-])C=C1	REAL300004536631	0	50	0.0	-70.42	398.76	9.98	-60.44
COC1=CC=C(C[NH+](C)C)C=C1NC(=O)CC1(CC(=O)[O-])CC1	REAL300004536632	0	47	0.0	-68.13	365.16	8.14	-59.99
COC1=CC=C(C[NH+](C)C)C=C1NC(=O)C1CC2(C1)C(C(=O)[O-])C2(F)F	REAL300004536633	0	48	0.0	-67.77	384.77	9.48	-58.29
COC1=CC=C(C[NH+](C)C)C=C1NC(=O)C1=CSC(C(=O)[O-])=N1	REAL300004536634	0	40	0.0	-68.47	345.72	5.53	-62.94
COC1=CC=C(C[NH+](C)C)C=C1NC(=O)[C@@]1(C)C[C@H]1C(=O)[O-]	REAL300004536635	0	44	0.0	-63.25	348.30	7.97	-55.28
COC1=CC=C(C[NH+](C)C)C=C1NC(=O)C1=C(C)SC(C(=O)[O-])=C1	REAL300004536636	0	44	0.0	-69.80	364.47	8.24	-61.56
COC1=CC=C(C[NH+](C)C)C=C1NC(=O)C1=CC2=C(SC(C(=O)[O-])=C2)S1	REAL300004536637	0	44	0.0	-72.68	385.86	8.98	-63.70
COC1=CC(C(=O)[O-])=C(Cl)C(C(=O)NC2=CC(C[NH+](C)C)=CC=C2OC)=C1	REAL300004536638	0	48	0.0	-69.26	392.94	8.09	-61.17
COC1=CC=C(C[NH+](C)C)C=C1NC(=O)C1=CC2=C(C(=O)[O-])C=CC=C2S1	REAL300004536639	0	47	0.0	-74.36	390.34	9.66	-64.70
COC1=CC=C(C[NH+](C)C)C=C1NC(=O)CCC1=CC=CN=C1C(=O)[O-]	REAL300004536640	0	49	0.0	-78.05	389.68	7.85	-70.20
COC1=CC=C(C[NH+](C)C)C=C1NC(=O)/C=C/C1=CC=C(C(=O)[O-])C=C1	REAL300004536641	0	48	0.0	-76.13	389.71	9.59	-66.54
COC1=CC=C(C[NH+](C)C)C=C1NC(=O)C1=CC2=C(N1)C(C(=O)[O-])=CS2	REAL300004536642	0	45	0.0	-71.10	381.21	7.40	-63.70
COC1=CC=C(C[NH+](C)C)C=C1NC(=O)C1=CC2=C(C=C(C(=O)[O-])S2)N1	REAL300004536643	0	45	0.0	-73.62	380.58	7.55	-66.07
COC1=CC=C(C[NH+](C)C)C=C1NC(=O)C1=CC2=C(N1)C(C(=O)[O-])=CO2	REAL300004536644	0	45	0.0	-70.69	371.72	6.55	-64.14
COC1=CC=C(C[NH+](C)C)C=C1NC(=O)C1=CC=CC(C(=O)[O-])=C1C	REAL300004536645	0	47	0.0	-72.48	365.14	8.94	-63.54
COC1=CC=C(C[NH+](C)C)C=C1NC(=O)C=CC1=CC=C(C(=O)[O-])N=C1	REAL300004536646	0	47	0.0	-78.65	385.44	7.80	-70.85
COC1=CC=C(C[NH+](C)C)C=C1NC(=O)C1=CC(C(=O)[O-])=CS1	REAL300004536647	0	41	0.0	-72.20	348.42	7.41	-64.79
COC1=CC=C(C[NH+](C)C)C=C1NC(=O)[C@@H]1[C@H]2CC[C@H](O2)[C@@H]1C(=O)[O-]	REAL300004536648	0	49	0.0	-62.85	375.08	6.72	-56.13
COC1=CC=C(C[NH+](C)C)C=C1NC(=O)C1=CC=CC2=C(C(=O)[O-])C=CC=C12	REAL300004536649	0	50	0.0	-77.17	391.98	10.47	-66.70
COC1=CC=C(C[NH+](C)C)C=C1NC(=O)[C@@]1(C(C)C)C[C@H]1C(=O)[O-]	REAL300004536650	0	50	0.0	-60.77	384.91	8.49	-52.28
COC1=CC=C(C[NH+](C)C)C=C1NC(=O)CC1=CC=C(C(=O)[O-])C=C1C	REAL300004536651	0	50	0.0	-76.97	396.60	9.54	-67.43
COC1=CC=C(C[NH+](C)C)C=C1NC(=O)CC1=CC(C(=O)[O-])=CS1	REAL300004536652	0	44	0.0	-77.03	371.45	8.23	-68.80
COC1=CC=C(C[NH+](C)C)C=C1NC(=O)CC1=CC=C(C(=O)[O-])C(F)=C1	REAL300004536653	0	47	0.0	-79.75	384.39	9.11	-70.64
COC1=CC=C(C[NH+](C)C)C=C1NC(=O)[C@H]1[C@@H](C(=O)[O-])C1(C)C	REAL300004536654	0	47	0.0	-67.21	358.80	8.48	-58.73
COC1=CC=C(C[NH+](C)C)C=C1NC(=O)C1=C2CCCCC2=C(C(=O)[O-])S1	REAL300004536655	0	51	0.0	-72.52	405.04	9.93	-62.59
O=C([O-])C1CCC[N@H+](CC(=O)NC2=CC=C(C3=CC=CC=C3)C=C2F)C1	REAL300004536734	1	47	0.0	-47.53	364.56	10.86	-36.67
O=C([O-])C1CCC[N@@H+](CC(=O)NC2=CC=C(C3=CC=CC=C3)C=C2F)C1	REAL300004536734	1	47	0.0	-48.30	362.90	10.40	-37.90
CC1=CC(NC(=O)C[N@@H+]2CCCC(C(=O)[O-])C2)=CC=C1N(C)C	REAL300004536854	0	48	0.0	-49.87	364.60	7.95	-41.92
CC1=CC(NC(=O)C[N@H+]2CCCC(C(=O)[O-])C2)=CC=C1N(C)C	REAL300004536854	1	48	0.0	-50.24	359.38	7.96	-42.28
CNS(=O)(=O)C1=CC=C(C)C(NC(=O)C[N@@H+]2CCCC(C(=O)[O-])C2)=C1	REAL300004536957	1	48	0.0	-58.03	384.36	4.30	-53.73
CNS(=O)(=O)C1=CC=C(C)C(NC(=O)C[N@H+]2CCCC(C(=O)[O-])C2)=C1	REAL300004536957	1	48	0.0	-60.02	378.86	4.33	-55.69
O=C([O-])C(C1=CC=C(Cl)C=C1)N1CCN(C(=O)C2CCC[N@@H+]2C2CC2)CC1	REAL300004537586	0	53	0.0	-63.05	413.70	10.21	-52.84
O=C([O-])C(C1=CC=C(Cl)C=C1)N1CCN(C(=O)C2CCC[N@H+]2C2CC2)CC1	REAL300004537586	1	53	0.0	-64.98	407.40	9.74	-55.24
C[NH+](C)CC(=O)N1CCN(C(C(=O)[O-])C2=CC=C(Cl)C=C2)CC1	REAL300004537612	0	45	0.0	-61.76	359.68	7.84	-53.92
C[N@@H+]1CCCCC1C(=O)N1CCN(C(C(=O)[O-])C2=CC=C(Cl)C=C2)CC1	REAL300004537613	0	52	0.0	-61.82	398.15	9.41	-52.41
C[N@H+]1CCCCC1C(=O)N1CCN(C(C(=O)[O-])C2=CC=C(Cl)C=C2)CC1	REAL300004537613	1	52	0.0	-66.85	391.02	9.13	-57.72
C[N@@H+]1CCCC[C@H]1C(=O)N1CCN(C(C(=O)[O-])C2=CC=C(Cl)C=C2)CC1	REAL300004537628	0	52	0.0	-57.91	399.18	9.54	-48.37
C[N@H+]1CCCC[C@H]1C(=O)N1CCN(C(C(=O)[O-])C2=CC=C(Cl)C=C2)CC1	REAL300004537628	1	52	0.0	-67.56	392.59	9.19	-58.37
C[NH+]1CCC(C(=O)N2CCN(C(C(=O)[O-])C3=CC=C(Cl)C=C3)CC2)CC1	REAL300004537644	0	52	0.0	-74.87	402.40	9.48	-65.39
O=C([O-])C(C1=CC=C(Cl)C=C1)N1CCN(C(=O)C2=CN3C=[NH+]C=C3C=C2)CC1	REAL300004537658	0	47	0.0	-63.46	393.15	11.27	-52.19
C[N@@H+]1CCCC1C(=O)N1CCN(C(C(=O)[O-])C2=CC=C(Cl)C=C2)CC1	REAL300004537677	0	49	0.0	-58.33	378.21	8.39	-49.94
C[N@H+]1CCCC1C(=O)N1CCN(C(C(=O)[O-])C2=CC=C(Cl)C=C2)CC1	REAL300004537677	1	49	0.0	-65.48	376.98	8.43	-57.05
C[NH+]1CCC(C(=O)N2CCN(C(C(=O)[O-])C3=CC=C(Cl)C=C3)CC2)CC1	REAL300004537701	0	52	0.0	-74.87	402.40	9.48	-65.39
C[C@@H](C(=O)N1CCN(C(C(=O)[O-])C2=CC=C(Cl)C=C2)CC1)[NH+](C)C	REAL300004537723	0	48	0.0	-66.63	376.83	8.33	-58.30
C[N@@H+]1CCC[C@@H]1C(=O)N1CCN(C(C(=O)[O-])C2=CC=C(Cl)C=C2)CC1	REAL300004537724	0	49	0.0	-54.17	369.96	7.54	-46.63
C[N@H+]1CCC[C@@H]1C(=O)N1CCN(C(C(=O)[O-])C2=CC=C(Cl)C=C2)CC1	REAL300004537724	1	49	0.0	-58.01	381.17	8.61	-49.40
C[C@H](C(=O)N1CCN(C(C(=O)[O-])C2=CC=C(Cl)C=C2)CC1)[NH+](C)C	REAL300004537728	0	48	0.0	-64.41	374.52	8.24	-56.17
C[NH+](C)C1(C(=O)N2CCN(C(C(=O)[O-])C3=CC=C(Cl)C=C3)CC2)CC1	REAL300004537736	0	49	0.0	-67.60	379.39	8.47	-59.13
CCC(C(=O)N1CCN(C(C(=O)[O-])C2=CC=C(Cl)C=C2)CC1)[NH+](CC)CC	REAL300004537775	0	57	0.0	-60.37	420.77	10.12	-50.25
C[N@@H+]1CCOC(C(=O)N2CCN(C(C(=O)[O-])C3=CC=C(Cl)C=C3)CC2)C1	REAL300004537783	1	50	0.0	-69.56	393.38	8.19	-61.37
C[N@H+]1CCOC(C(=O)N2CCN(C(C(=O)[O-])C3=CC=C(Cl)C=C3)CC2)C1	REAL300004537783	1	50	0.0	-70.56	385.55	8.15	-62.41
C[NH+](C)CC1(C(=O)N2CCN(C(C(=O)[O-])C3=CC=C(Cl)C=C3)CC2)CC1	REAL300004537793	0	52	0.0	-59.45	406.89	9.49	-49.96
C[NH+](C)CCCCC(=O)N1CCN(C(C(=O)[O-])C2=CC=C(Cl)C=C2)CC1	REAL300004537796	0	54	0.0	-73.72	423.77	10.10	-63.62
CC(C)C(C(=O)N1CCN(C(C(=O)[O-])C2=CC=C(Cl)C=C2)CC1)[NH+](C)C	REAL300004537802	0	54	0.0	-66.83	399.81	9.66	-57.17
CCC[N@H+](C)CC(=O)N1CCN(C(C(=O)[O-])C2=CC=C(Cl)C=C2)CC1	REAL300004537812	0	51	0.0	-68.21	399.18	9.36	-58.85
CCC[N@@H+](C)CC(=O)N1CCN(C(C(=O)[O-])C2=CC=C(Cl)C=C2)CC1	REAL300004537812	1	51	0.0	-67.02	397.71	9.30	-57.72
C[N@H+](CC(=O)N1CCN(C(C(=O)[O-])C2=CC=C(Cl)C=C2)CC1)C1CCC1	REAL300004537820	0	52	0.0	-55.79	397.35	9.01	-46.78
C[N@@H+](CC(=O)N1CCN(C(C(=O)[O-])C2=CC=C(Cl)C=C2)CC1)C1CCC1	REAL300004537820	1	52	0.0	-65.96	406.19	9.95	-56.01
C[N@H+](CC(=O)N1CCN(C(C(=O)[O-])C2=CC=C(Cl)C=C2)CC1)CC(C)(C)C	REAL300004537828	0	57	0.0	-59.74	427.10	10.28	-49.46
C[N@@H+](CC(=O)N1CCN(C(C(=O)[O-])C2=CC=C(Cl)C=C2)CC1)CC(C)(C)C	REAL300004537828	1	57	0.0	-66.47	428.25	10.45	-56.02
CC[C@@H](C(=O)N1CCN(C(C(=O)[O-])C2=CC=C(Cl)C=C2)CC1)[NH+](C)C	REAL300004537829	0	51	0.0	-64.10	388.46	8.89	-55.21
O=C([O-])C(C1=CC=C(Cl)C=C1)N1CCN(C(=O)C23CCC[NH+]2CCC3)CC1	REAL300004537850	0	53	0.0	-56.56	396.75	9.13	-47.43
O=C([O-])C(C1=CC=C(Cl)C=C1)N1CCN(C(=O)C2=CC3=C[NH+]=CN3C=C2)CC1	REAL300004537855	1	47	0.0	-68.33	391.91	11.20	-57.13
CCCC(C(=O)N1CCN(C(C(=O)[O-])C2=CC=C(Cl)C=C2)CC1)[NH+](C)C	REAL300004537870	0	54	0.0	-65.26	409.79	9.70	-55.56
C[C@@H]1[C@H](C(=O)N2CCN(C(C(=O)[O-])C3=CC=C(Cl)C=C3)CC2)CC[N@@H+]1C	REAL300004537875	0	52	0.0	-63.99	395.00	9.10	-54.89
C[C@@H]1[C@H](C(=O)N2CCN(C(C(=O)[O-])C3=CC=C(Cl)C=C3)CC2)CC[N@H+]1C	REAL300004537875	1	52	0.0	-72.89	402.01	9.22	-63.67
CC[C@@H]1[C@@H](C(=O)N2CCN(C(C(=O)[O-])C3=CC=C(Cl)C=C3)CC2)CC[N@@H+]1C	REAL300004537877	0	55	0.0	-72.20	413.71	9.52	-62.68
CC[C@@H]1[C@@H](C(=O)N2CCN(C(C(=O)[O-])C3=CC=C(Cl)C=C3)CC2)CC[N@H+]1C	REAL300004537877	1	55	0.0	-63.59	419.55	9.73	-53.86
C#CC[N@H+]1CCC[C@H]1C(=O)N1CCN(C(C(=O)[O-])C2=CC=C(Cl)C=C2)CC1	REAL300004537879	0	51	0.0	-62.95	403.79	9.67	-53.28
C#CC[N@@H+]1CCC[C@H]1C(=O)N1CCN(C(C(=O)[O-])C2=CC=C(Cl)C=C2)CC1	REAL300004537879	1	51	0.0	-64.27	411.71	9.99	-54.28
CC1C[N@H+](C)CC(C(=O)N2CCN(C(C(=O)[O-])C3=CC=C(Cl)C=C3)CC2)O1	REAL300004537882	1	53	0.0	-67.33	407.06	8.81	-58.52
CC1C[N@@H+](C)CC(C(=O)N2CCN(C(C(=O)[O-])C3=CC=C(Cl)C=C3)CC2)O1	REAL300004537882	1	53	0.0	-68.41	406.49	8.38	-60.03
O=C([O-])C(C1=CC=C(Cl)C=C1)N1CCN(C(=O)C[NH+]2CCCC2)CC1	REAL300004537884	0	49	0.0	-57.91	375.43	8.13	-49.78
CC1=[NH+]C=CN1CC(=O)N1CCN(C(C(=O)[O-])C2=CC=C(Cl)C=C2)CC1	REAL300004537886	1	47	0.0	-58.36	389.12	9.44	-48.92
CC1CC[NH+](CC(=O)N2CCN(C(C(=O)[O-])C3=CC=C(Cl)C=C3)CC2)CC1	REAL300004537902	0	55	0.0	-68.26	422.55	10.44	-57.82
CC[N@@H+]1CCOC(C(=O)N2CCN(C(C(=O)[O-])C3=CC=C(Cl)C=C3)CC2)C1	REAL300004537904	1	53	0.0	-65.76	410.02	8.83	-56.93
CC[N@H+]1CCOC(C(=O)N2CCN(C(C(=O)[O-])C3=CC=C(Cl)C=C3)CC2)C1	REAL300004537904	1	53	0.0	-76.15	411.17	8.72	-67.43
C[N@@H+]1CCCC1CCC(=O)N1CCN(C(C(=O)[O-])C2=CC=C(Cl)C=C2)CC1	REAL300004537913	0	55	0.0	-72.81	422.12	10.33	-62.48
C[N@H+]1CCCC1CCC(=O)N1CCN(C(C(=O)[O-])C2=CC=C(Cl)C=C2)CC1	REAL300004537913	1	55	0.0	-64.40	421.56	9.93	-54.47
C[N@@H+]1CC(O)CC1(C)C(=O)N1CCN(C(C(=O)[O-])C2=CC=C(Cl)C=C2)CC1	REAL300004537916	0	53	0.0	-61.05	400.22	5.45	-55.60
C[N@H+]1CC(O)CC1(C)C(=O)N1CCN(C(C(=O)[O-])C2=CC=C(Cl)C=C2)CC1	REAL300004537916	1	53	0.0	-62.25	397.57	5.23	-57.02
CC[NH+](CC)CC(=O)N1CCN(C(C(=O)[O-])C2=CC=C(Cl)C=C2)CC1	REAL300004537921	0	51	0.0	-59.26	391.12	8.89	-50.37
O=C([O-])C(C1=CC=C(Cl)C=C1)N1CCN(C(=O)C23CC[NH+](CC2)C3)CC1	REAL300004537946	0	50	0.0	-64.77	383.33	8.28	-56.49
CCC(C(=O)N1CCN(C(C(=O)[O-])C2=CC=C(Cl)C=C2)CC1)[NH+](C)C	REAL300004537948	0	51	0.0	-64.45	388.50	8.94	-55.51
O=C([O-])C(C1=CC=C(Cl)C=C1)N1CCN(C(=O)C23CC[N@H+](C2)CCC3)CC1	REAL300004537950	0	53	0.0	-70.62	392.69	8.79	-61.83
O=C([O-])C(C1=CC=C(Cl)C=C1)N1CCN(C(=O)C23CC[N@@H+](C2)CCC3)CC1	REAL300004537950	1	53	0.0	-64.54	390.79	8.59	-55.95
CC1CCC(C)[NH+]1CC(=O)N1CCN(C(C(=O)[O-])C2=CC=C(Cl)C=C2)CC1	REAL300004537966	0	55	0.0	-56.51	417.39	9.92	-46.59
C[NH+](C)C1(C(=O)N2CCN(C(C(=O)[O-])C3=CC=C(Cl)C=C3)CC2)CCC1	REAL300004537976	0	52	0.0	-66.47	384.18	8.95	-57.52
CC(C)[N@H+](C)CC(=O)N1CCN(C(C(=O)[O-])C2=CC=C(Cl)C=C2)CC1	REAL300004537982	0	51	0.0	-65.32	394.36	9.14	-56.18
CC(C)[N@@H+](C)CC(=O)N1CCN(C(C(=O)[O-])C2=CC=C(Cl)C=C2)CC1	REAL300004537982	1	51	0.0	-56.73	385.67	8.23	-48.50
CC[N@H+](CC(=O)N1CCN(C(C(=O)[O-])C2=CC=C(Cl)C=C2)CC1)C1CC1	REAL300004537988	0	52	0.0	-59.07	401.27	9.89	-49.18
CC[N@@H+](CC(=O)N1CCN(C(C(=O)[O-])C2=CC=C(Cl)C=C2)CC1)C1CC1	REAL300004537988	1	52	0.0	-58.34	405.46	9.95	-48.39
C[N@@H+]1CCC[C@H]1C(=O)N1CCN(C(C(=O)[O-])C2=CC=C(Cl)C=C2)CC1	REAL300004537993	0	49	0.0	-65.25	385.26	8.89	-56.36
C[N@H+]1CCC[C@H]1C(=O)N1CCN(C(C(=O)[O-])C2=CC=C(Cl)C=C2)CC1	REAL300004537993	1	49	0.0	-58.62	376.08	8.35	-50.27
CC(C)(C)[NH2+]CC(=O)N1CCN(C(C(=O)[O-])C2=CC=C(Cl)C=C2)CC1	REAL300004538014	0	51	0.0	-59.59	398.64	7.56	-52.03
CC(C)[C@@H](C(=O)N1CCN(C(C(=O)[O-])C2=CC=C(Cl)C=C2)CC1)[NH+](C)C	REAL300004538018	0	54	0.0	-66.55	397.56	9.51	-57.04
CC(C)[N@@H+]1CCCC1C(=O)N1CCN(C(C(=O)[O-])C2=CC=C(Cl)C=C2)CC1	REAL300004538035	0	55	0.0	-56.82	406.61	8.93	-47.89
CC(C)[N@H+]1CCCC1C(=O)N1CCN(C(C(=O)[O-])C2=CC=C(Cl)C=C2)CC1	REAL300004538035	1	55	0.0	-56.69	408.11	10.29	-46.40
C[NH+](C)[C@H]1C[C@H](C(=O)N2CCN(C(C(=O)[O-])C3=CC=C(Cl)C=C3)CC2)C1	REAL300004538327	0	52	0.0	-70.97	407.68	9.64	-61.33
CC[N@@H+]1CCCC(C(=O)N2CCN(C(C(=O)[O-])C3=CC=C(Cl)C=C3)CC2)C1	REAL300004538338	0	55	0.0	-70.28	422.03	10.17	-60.11
CC[N@H+]1CCCC(C(=O)N2CCN(C(C(=O)[O-])C3=CC=C(Cl)C=C3)CC2)C1	REAL300004538338	1	55	0.0	-70.28	422.03	10.17	-60.11
C[N@@H+]1CCCC(C(=O)N2CCN(C(C(=O)[O-])C3=CC=C(Cl)C=C3)CC2)C1	REAL300004538341	0	52	0.0	-62.40	394.49	9.45	-52.95
C[N@H+]1CCCC(C(=O)N2CCN(C(C(=O)[O-])C3=CC=C(Cl)C=C3)CC2)C1	REAL300004538341	1	52	0.0	-62.40	394.49	9.45	-52.95
CNS(=O)(=O)N1CCN(C(=O)C[N@@H+]2CCCC(C(=O)[O-])C2)CC1	REAL300004538422	0	47	0.0	-55.12	355.62	2.62	-52.50
CNS(=O)(=O)N1CCN(C(=O)C[N@H+]2CCCC(C(=O)[O-])C2)CC1	REAL300004538422	1	47	0.0	-55.12	355.62	2.62	-52.50
CC1=CC(N2CCOCC2)=CC=C1NC(=O)C[N@@H+]1CCCC(C(=O)[O-])C1	REAL300004538554	0	53	0.0	-51.37	387.29	7.03	-44.34
O=C([O-])C1CCC[N@H+](CC(=O)NCC2=CC=C(N3CCOCC3)C(F)=C2)C1	REAL300004538681	0	53	0.0	-49.43	404.55	6.54	-42.89
O=C([O-])C1CCC[N@@H+](CC(=O)NCC2=CC=C(N3CCC(O)CC3)C(F)=C2)C1	REAL300004538863	0	56	0.0	-53.36	431.22	5.68	-47.68
O=C([O-])C1CCC[N@H+](CC(=O)NCC2=CC=C(N3CCSCC3)C=C2)C1	REAL300004538974	0	53	0.0	-48.35	404.59	8.55	-39.80
CC1CN(C2=CC=C(NC(=O)C[N@@H+]3CCCC(C(=O)[O-])C3)C=C2F)CC(C)O1	REAL300004539086	0	56	0.0	-53.93	421.86	8.14	-45.79
CC1CN(C2=CC=C(NC(=O)C[N@H+]3CCCC(C(=O)[O-])C3)C=C2F)CC(C)O1	REAL300004539086	1	56	0.0	-51.51	416.65	8.14	-43.37
CC(C)N(C)C1=CC=C(NC(=O)C[N@@H+]2CCCC(C(=O)[O-])C2)C=C1F	REAL300004539198	0	51	0.0	-53.51	388.02	8.07	-45.44
CC(C)N(C)C1=CC=C(NC(=O)C[N@H+]2CCCC(C(=O)[O-])C2)C=C1F	REAL300004539198	1	51	0.0	-50.37	382.64	8.10	-42.27
CN(C1=CC=C(NC(=O)C[N@@H+]2CCCC(C(=O)[O-])C2)C=C1F)C1CCCCC1	REAL300004539319	0	58	0.0	-53.24	429.73	9.91	-43.33
CN(C1=CC=C(NC(=O)C[N@H+]2CCCC(C(=O)[O-])C2)C=C1F)C1CCCCC1	REAL300004539319	1	58	0.0	-55.09	424.04	9.97	-45.12
CC1=CC=C(C(=O)C2CCN(C(=O)C[N@@H+]3CCCC(C(=O)[O-])C3)CC2)C(C)=C1	REAL300004539432	0	58	0.0	-53.67	431.58	12.23	-41.44
CC1=CC=C(C(=O)C2CCN(C(=O)C[N@H+]3CCCC(C(=O)[O-])C3)CC2)C(C)=C1	REAL300004539432	1	58	0.0	-54.50	432.22	12.24	-42.26
O=C([O-])C1CCC[N@H+](CC(=O)NC2=CC=CC(N3C=CN=C3)=C2)C1	REAL300004539546	0	44	0.0	-54.06	340.70	9.69	-44.37
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O=C([O-])C1CCC[N@H+](CC(=O)NCC(O)C2CCCCC2)C1	REAL300004539630	1	50	0.0	-47.82	368.25	5.13	-42.69
CC1=CC=C(C2=NOC(CCC[NH+]3CCN(C(=O)[C@H]4C[C@H]4C(=O)[O-])CC3)=N2)C=C1	REAL300004539695	1	55	0.0	-93.89	437.32	10.61	-83.28
CC1=CC=C(C2=NOC(CCC[NH+]3CCN(C(=O)[C@@H]4C[C@H]4C(=O)[O-])CC3)=N2)C=C1	REAL300004539696	1	55	0.0	-83.40	439.54	10.14	-73.26
CC1=CC=C(C2=NOC(CCC[NH+]3CCN(C(=O)C(C)C(=O)[O-])CC3)=N2)C=C1	REAL300004539697	1	54	0.0	-86.94	426.02	10.15	-76.79
CC1=NOC(C)=C1CN1CCN(C(=O)C[N@@H+]2CCCC(C(=O)[O-])C2)CC1	REAL300004539777	0	54	0.0	-51.56	400.22	7.31	-44.25
CC1=NOC(C)=C1CN1CCN(C(=O)C[N@H+]2CCCC(C(=O)[O-])C2)CC1	REAL300004539777	1	54	0.0	-48.20	392.94	6.80	-41.40
O=C([O-])C1=CC=C(C(=O)NC2CC[NH+](CC3=CC=C(F)C(F)=C3)CC2)C=C1	REAL300004539828	1	47	0.0	-91.04	384.99	10.36	-80.68
O=C([O-])C1=CC=CC(C(=O)NC2CC[NH+](CC3=CC=C(F)C(F)=C3)CC2)=C1	REAL300004539829	1	47	0.0	-95.48	385.36	10.41	-85.07
O=C([O-])C1=CC=C(C(=O)NC2CC[NH+](CC3=CC=C(F)C(F)=C3)CC2)S1	REAL300004539830	1	44	0.0	-82.44	379.65	9.58	-72.86
O=C([O-])C1=CC=CC(C(=O)NC2CC[NH+](CC3=CC=C(F)C(F)=C3)CC2)=N1	REAL300004539831	1	46	0.0	-78.11	383.17	8.63	-69.48
O=C([O-])C1=CC(C(=O)NC2CC[NH+](CC3=CC=C(F)C(F)=C3)CC2)=CC=N1	REAL300004539832	1	46	0.0	-98.26	381.44	8.65	-89.61
O=C([O-])C1=CC=C(C(=O)NC2CC[NH+](CC3=CC=C(F)C(F)=C3)CC2)O1	REAL300004539833	1	44	0.0	-79.13	371.49	8.74	-70.39
O=C([O-])C1=CC(CC(=O)NC2CC[NH+](CC3=CC=C(F)C(F)=C3)CC2)=CC=C1	REAL300004539834	1	50	0.0	-97.27	409.67	11.02	-86.25
O=C([O-])C1(C(=O)NC2CC[NH+](CC3=CC=C(F)C(F)=C3)CC2)CC1	REAL300004539835	1	44	0.0	-69.84	357.97	8.96	-60.88
O=C([O-])C1(C(=O)NC2CC[NH+](CC3=CC=C(F)C(F)=C3)CC2)CC1	REAL300004539836	1	44	0.0	-69.84	357.97	8.96	-60.88
O=C([O-])C1CCCC(C(=O)NC2CC[NH+](CC3=CC=C(F)C(F)=C3)CC2)C1	REAL300004539837	1	53	0.0	-94.50	404.96	10.49	-84.01
O=C([O-])C1=CC=C(C(=O)NC2CC[NH+](CC3=CC=C(F)C(F)=C3)CC2)C=N1	REAL300004539838	1	46	0.0	-88.85	380.92	8.57	-80.28
O=C([O-])C1=CC=C(C(=O)NC2CC[NH+](CC3=CC=C(F)C(F)=C3)CC2)N=C1	REAL300004539839	1	46	0.0	-80.72	382.45	8.64	-72.08
CC(C)(CC(=O)[O-])CC(=O)NC1CC[NH+](CC2=CC=C(F)C(F)=C2)CC1	REAL300004539840	1	52	0.0	-85.82	394.51	9.84	-75.98
O=C([O-])C1=CC=C(C(=O)NC2CC[NH+](CC3=CC=C(F)C(F)=C3)CC2)C(F)=C1	REAL300004539841	1	47	0.0	-88.29	389.61	10.43	-77.86
O=C([O-])C1=CN=C(C(=O)NC2CC[NH+](CC3=CC=C(F)C(F)=C3)CC2)C=N1	REAL300004539842	1	45	0.0	-83.07	378.34	6.82	-76.25
O=C([O-])[C@H]1CC[C@H](C(=O)NC2CC[NH+](CC3=CC=C(F)C(F)=C3)CC2)CC1	REAL300004539843	1	53	0.0	-87.50	409.86	10.57	-76.93
O=C([O-])C1CCC(C(=O)NC2CC[NH+](CC3=CC=C(F)C(F)=C3)CC2)CC1	REAL300004539844	1	53	0.0	-89.55	411.11	10.59	-78.96
O=C([O-])C1=CC=C(CC(=O)NC2CC[NH+](CC3=CC=C(F)C(F)=C3)CC2)C=C1	REAL300004539845	1	50	0.0	-97.27	410.02	11.08	-86.19
O=C([O-])C1=CN(CC(=O)NC2CC[NH+](CC3=CC=C(F)C(F)=C3)CC2)N=N1	REAL300004539846	1	46	0.0	-101.76	386.82	7.01	-94.75
CC1=NC(C(=O)NC2CC[NH+](CC3=CC=C(F)C(F)=C3)CC2)=CC=C1C(=O)[O-]	REAL300004539847	1	49	0.0	-79.37	399.07	9.20	-70.17
O=C([O-])C1=CC=C(C(=O)NC2CC[NH+](CC3=CC=C(F)C(F)=C3)CC2)C=C1	REAL300004539848	1	47	0.0	-91.04	384.99	10.36	-80.68
O=C([O-])[C@@H]1CC[C@H](C(=O)NC2CC[NH+](CC3=CC=C(F)C(F)=C3)CC2)C1	REAL300004539849	1	50	0.0	-90.34	393.80	9.96	-80.38
O=C([O-])CC1=CC=CC(C(=O)NC2CC[NH+](CC3=CC=C(F)C(F)=C3)CC2)=C1	REAL300004539850	1	50	0.0	-91.25	407.54	11.17	-80.08
O=C([O-])CC1=C(C(=O)NC2CC[NH+](CC3=CC=C(F)C(F)=C3)CC2)C=CO1	REAL300004539851	1	47	0.0	-88.90	387.81	9.32	-79.58
CC1=COC(CC(=O)[O-])=C1C(=O)NC1CC[NH+](CC2=CC=C(F)C(F)=C2)CC1	REAL300004539852	1	50	0.0	-73.17	414.30	9.90	-63.27
O=C([O-])C1=CC=NC(C(=O)NC2CC[NH+](CC3=CC=C(F)C(F)=C3)CC2)=C1	REAL300004539853	1	46	0.0	-84.87	382.69	8.65	-76.22
O=C([O-])C12CC(C(=O)NC3CC[NH+](CC4=CC=C(F)C(F)=C4)CC3)(C1)C2	REAL300004539854	1	48	0.0	-87.40	388.78	9.97	-77.43
O=C([O-])C1(C(=O)NC2CC[NH+](CC3=CC=C(F)C(F)=C3)CC2)CCC1	REAL300004539855	1	47	0.0	-70.47	372.14	9.40	-61.07
CC(C)(C(=O)[O-])C(=O)NC1CC[NH+](CC2=CC=C(F)C(F)=C2)CC1	REAL300004539856	1	46	0.0	-92.86	364.88	9.56	-83.30
O=C([O-])C1CCC(CC(=O)NC2CC[NH+](CC3=CC=C(F)C(F)=C3)CC2)CC1	REAL300004539857	1	56	0.0	-91.75	430.14	11.34	-80.41
O=C([O-])C12CCC(C(=O)NC3CC[NH+](CC4=CC=C(F)C(F)=C4)CC3)(CC1)C2	REAL300004539858	1	54	0.0	-95.71	419.32	10.80	-84.91
CC(C)(CC(=O)[O-])CC(=O)NC1CC[NH+](CC2=CC=C(F)C(F)=C2)CC1	REAL300004539859	1	52	0.0	-85.82	394.51	9.84	-75.98
O=C([O-])CCCC(=O)NC1CC[NH+](CC2=CC=C(F)C(F)=C2)CC1	REAL300004539860	1	46	0.0	-88.59	372.16	9.00	-79.59
CC(CC(=O)[O-])CC(=O)NC1CC[NH+](CC2=CC=C(F)C(F)=C2)CC1	REAL300004539861	1	49	0.0	-87.62	384.76	9.46	-78.16
O=C([O-])C1=CC(C(=O)NC2CC[NH+](CC3=CC=C(F)C(F)=C3)CC2)=NO1	REAL300004539862	1	43	0.0	-78.63	366.22	7.97	-70.66
O=C([O-])C1(C(=O)NC2CC[NH+](CC3=CC=C(F)C(F)=C3)CC2)CCCC1	REAL300004539863	1	50	0.0	-71.25	389.51	10.07	-61.18
CC1=C(C(=O)NC2CC[NH+](CC3=CC=C(F)C(F)=C3)CC2)C=C(C(=O)[O-])O1	REAL300004539864	1	47	0.0	-83.04	388.49	9.56	-73.48
CC1=C(C(=O)[O-])OC(C(=O)NC2CC[NH+](CC3=CC=C(F)C(F)=C3)CC2)=C1	REAL300004539865	1	47	0.0	-79.50	389.39	9.33	-70.17
O=C([O-])C1=CN(CC(=O)NC2CC[NH+](CC3=CC=C(F)C(F)=C3)CC2)N=C1	REAL300004539866	1	47	0.0	-97.87	391.74	8.50	-89.37
O=C([O-])C=CC1=CC=C(C(=O)NC2CC[NH+](CC3=CC=C(F)C(F)=C3)CC2)O1	REAL300004539867	1	48	0.0	-82.52	404.91	10.00	-72.52
O=C([O-])C1(C(=O)NC2CC[NH+](CC3=CC=C(F)C(F)=C3)CC2)CC2(CCC2)C1	REAL300004539868	1	54	0.0	-72.48	420.98	11.12	-61.36
O=C([O-])CSCCC(=O)NC1CC[NH+](CC2=CC=C(F)C(F)=C2)CC1	REAL300004539869	1	47	0.0	-85.35	395.19	9.59	-75.76
O=C([O-])C1=CC=C(C(=O)NC2CC[NH+](CC3=CC=C(F)C(F)=C3)CC2)N=C1	REAL300004539870	1	46	0.0	-80.72	382.45	8.64	-72.08
O=C([O-])COCC(=O)NC1CC[NH+](CC2=CC=C(F)C(F)=C2)CC1	REAL300004539871	1	44	0.0	-90.72	364.29	8.26	-82.46
CN1N=C(C(=O)[O-])C=C1C(=O)NC1CC[NH+](CC2=CC=C(F)C(F)=C2)CC1	REAL300004539872	1	47	0.0	-89.06	387.54	8.02	-81.04
C[C@@H]1C[C@H](C(=O)NC2CC[NH+](CC3=CC=C(F)C(F)=C3)CC2)O[C@H]1C(=O)[O-]	REAL300004539873	1	51	0.0	-93.91	407.70	9.91	-84.00
CC(C)(CCC(=O)[O-])C(=O)NC1CC[NH+](CC2=CC=C(F)C(F)=C2)CC1	REAL300004539874	1	52	0.0	-90.96	403.31	9.97	-80.99
O=C([O-])CC1=CC=C(C(=O)NC2CC[NH+](CC3=CC=C(F)C(F)=C3)CC2)C=C1	REAL300004539875	1	50	0.0	-87.42	407.18	11.13	-76.29
O=C([O-])C1=COC(C=CC(=O)NC2CC[NH+](CC3=CC=C(F)C(F)=C3)CC2)=C1	REAL300004539876	1	48	0.0	-88.80	404.42	9.86	-78.94
O=C([O-])C1=CC=C(C=CC(=O)NC2CC[NH+](CC3=CC=C(F)C(F)=C3)CC2)O1	REAL300004539877	1	48	0.0	-85.83	405.96	10.20	-75.63
O=C([O-])[C@@H]1CC[C@H](C(=O)NC2CC[NH+](CC3=CC=C(F)C(F)=C3)CC2)C1	REAL300004539878	1	50	0.0	-90.34	393.80	9.96	-80.38
CC1=CC=C(C(=O)NC2CC[NH+](CC3=CC=C(F)C(F)=C3)CC2)C=C1C(=O)[O-]	REAL300004539879	1	50	0.0	-96.80	401.34	10.95	-85.85
O=C([O-])C1=CN=CC(C(=O)NC2CC[NH+](CC3=CC=C(F)C(F)=C3)CC2)=C1	REAL300004539880	1	46	0.0	-90.31	380.51	8.61	-81.70
CC1=NC=C(C(=O)[O-])C=C1C(=O)NC1CC[NH+](CC2=CC=C(F)C(F)=C2)CC1	REAL300004539881	1	49	0.0	-77.86	396.80	9.27	-68.59
O=C([O-])C1=NN(CC(=O)NC2CC[NH+](CC3=CC=C(F)C(F)=C3)CC2)C=C1	REAL300004539882	1	47	0.0	-108.47	391.08	8.51	-99.96
O=C([O-])[C@@H]1CC[C@@H]1C(=O)NC1CC[NH+](CC2=CC=C(F)C(F)=C2)CC1	REAL300004539883	1	47	0.0	-74.37	373.60	9.32	-65.05
O=C([O-])CC[C@@H]1CC[C@H](C(=O)NC2CC[NH+](CC3=CC=C(F)C(F)=C3)CC2)O1	REAL300004539884	1	54	0.0	-92.62	428.91	10.30	-82.32
O=C([O-])[C@@H]1CO[C@H](CCC(=O)NC2CC[NH+](CC3=CC=C(F)C(F)=C3)CC2)C1	REAL300004539885	1	54	0.0	-89.73	427.85	9.15	-80.58
O=C([O-])[C@@H]1CC[C@@H]1C(=O)NC1CC[NH+](CC2=CC=C(F)C(F)=C2)CC1	REAL300004539886	1	47	0.0	-74.37	373.60	9.32	-65.05
O=C([O-])[C@@H]1C[C@@H]1C(=O)NC1CC[NH+](CC2=CC=C(F)C(F)=C2)CC1	REAL300004539887	1	44	0.0	-85.52	359.35	8.89	-76.63
CC1=C(C(=O)NC2CC[NH+](CC3=CC=C(F)C(F)=C3)CC2)OC(C(=O)[O-])=C1	REAL300004539888	1	47	0.0	-79.42	389.59	9.48	-69.94
CCC(C(=O)[O-])C(=O)NC1CC[NH+](CC2=CC=C(F)C(F)=C2)CC1	REAL300004539889	1	46	0.0	-72.53	370.14	8.85	-63.68
CC(C)C(C(=O)[O-])C(=O)NC1CC[NH+](CC2=CC=C(F)C(F)=C2)CC1	REAL300004539890	1	49	0.0	-77.24	380.72	9.17	-68.07
O=C([O-])[C@@H]1CCCC[C@@H]1C(=O)NC1CC[NH+](CC2=CC=C(F)C(F)=C2)CC1	REAL300004539891	1	53	0.0	-92.26	401.06	10.89	-81.37
O=C([O-])C1CCC[N@H+](CC(=O)NC2CCN(CC3=CC=C(F)C(F)=C3)CC2)C1	REAL300004539892	0	55	0.0	-51.66	424.52	8.23	-43.43
O=C([O-])C1CCC[N@@H+](CC(=O)NC2CCN(CC3=CC=C(F)C(F)=C3)CC2)C1	REAL300004539892	1	55	0.0	-50.87	418.60	8.38	-42.49
O=C([O-])[C@@H]1C[C@H]1C(=O)NC1CC[NH+](CC2=CC=C(F)C(F)=C2)CC1	REAL300004539893	1	44	0.0	-84.51	361.71	8.92	-75.59
O=C([O-])C1CC12CC(C(=O)NC1CC[NH+](CC3=CC=C(F)C(F)=C3)CC1)C2	REAL300004539894	1	51	0.0	-90.39	406.08	10.69	-79.70
O=C([O-])[C@H]1C[C@@H](C(=O)NC2CC[NH+](CC3=CC=C(F)C(F)=C3)CC2)C1	REAL300004539895	1	47	0.0	-92.01	376.75	9.34	-82.67
CC(C)[C@@]1(C(=O)[O-])C[C@@H]1C(=O)NC1CC[NH+](CC2=CC=C(F)C(F)=C2)CC1	REAL300004539896	1	53	0.0	-84.70	418.29	11.40	-73.30
CC1=CC=C(C(=O)[O-])C=C1C(=O)NC1CC[NH+](CC2=CC=C(F)C(F)=C2)CC1	REAL300004539897	1	50	0.0	-79.17	401.02	11.03	-68.14
CC1(C(=O)[O-])CC(C(=O)NC2CC[NH+](CC3=CC=C(F)C(F)=C3)CC2)C1	REAL300004539898	1	50	0.0	-81.53	394.51	9.81	-71.72
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CC1=C(C(=O)[O-])C=NC=C1C(=O)NC1CC[NH+](CC2=CC=C(F)C(F)=C2)CC1	REAL300004539901	1	49	0.0	-86.86	391.02	9.18	-77.68
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C[NH+](C)CCCOC1=CC=C(NC(=O)C2CCC(C(=O)[O-])CC2)C=C1	REAL300004540884	0	53	0.0	-79.16	406.05	9.64	-69.52
C[NH+](C)CCCOC1=CC=C(NC(=O)CC2=CC=C(C(=O)[O-])C=C2)C=C1	REAL300004540885	0	50	0.0	-89.87	404.36	10.08	-79.79
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C[NH+](C)CCCOC1=CC=C(NC(=O)C2=CC=CC(CC(=O)[O-])=C2)C=C1	REAL300004540890	0	50	0.0	-79.12	401.88	10.16	-68.96
C[NH+](C)CCCOC1=CC=C(NC(=O)C2=C(CC(=O)[O-])OC=C2)C=C1	REAL300004540891	0	47	0.0	-80.04	382.45	8.31	-71.73
CC1=COC(CC(=O)[O-])=C1C(=O)NC1=CC=C(OCCC[NH+](C)C)C=C1	REAL300004540892	0	50	0.0	-71.19	408.98	8.94	-62.25
C[NH+](C)CCCOC1=CC=C(NC(=O)C2=CC(C(=O)[O-])=CC=N2)C=C1	REAL300004540893	0	46	0.0	-78.81	377.28	7.70	-71.11
C[NH+](C)CCCOC1=CC=C(NC(=O)C23CC(C(=O)[O-])(C2)C3)C=C1	REAL300004540894	0	48	0.0	-75.02	383.16	8.97	-66.05
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C[NH+](C)CCCOC1=CC=C(NC(=O)CC2CCC(C(=O)[O-])CC2)C=C1	REAL300004540897	0	56	0.0	-80.77	424.79	10.32	-70.45
C[NH+](C)CCCOC1=CC=C(NC(=O)C23CCC(C(=O)[O-])(CC2)C3)C=C1	REAL300004540898	0	54	0.0	-86.06	413.93	9.79	-76.27
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CC(CC(=O)[O-])CC(=O)NC1=CC=C(OCCC[NH+](C)C)C=C1	REAL300004540902	0	49	0.0	-81.79	379.37	8.46	-73.33
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C[NH+](C)CCCOC1=CC=C(NC(=O)C=CC2=CC=C(C(=O)[O-])O2)C=C1	REAL300004540924	0	48	0.0	-76.17	400.31	9.22	-66.95
C[NH+](C)CCCOC1=CC=C(NC(=O)[C@H]2CC[C@@H](C(=O)[O-])C2)C=C1	REAL300004540925	0	50	0.0	-81.66	387.66	8.99	-72.67
CC1=CC=C(C(=O)NC2=CC=C(OCCC[NH+](C)C)C=C2)C=C1C(=O)[O-]	REAL300004540926	0	50	0.0	-83.25	396.03	9.93	-73.32
C[NH+](C)CCCOC1=CC=C(NC(=O)C2=CN=CC(C(=O)[O-])=C2)C=C1	REAL300004540927	0	46	0.0	-76.42	374.85	7.60	-68.82
CC1=NC=C(C(=O)[O-])C=C1C(=O)NC1=CC=C(OCCC[NH+](C)C)C=C1	REAL300004540928	0	49	0.0	-69.94	391.45	8.27	-61.67
C[NH+](C)CCCOC1=CC=C(NC(=O)CN2C=CC(C(=O)[O-])=N2)C=C1	REAL300004540929	0	47	0.0	-101.53	385.77	7.56	-93.97
C[NH+](C)CCCOC1=CC=C(NC(=O)CCCN2C=CC(C(=O)[O-])=N2)C=C1	REAL300004540930	0	53	0.0	-100.07	429.38	8.95	-91.12
C[NH+](C)CCCOC1=CC=C(NC(=O)[C@H]2CC[C@H]2C(=O)[O-])C=C1	REAL300004540931	0	47	0.0	-75.45	368.39	8.26	-67.19
C[NH+](C)CCCOC1=CC=C(NC(=O)[C@H]2CC[C@@H](CCC(=O)[O-])O2)C=C1	REAL300004540932	0	54	0.0	-82.93	423.82	9.26	-73.67
C[NH+](C)CCCOC1=CC=C(NC(=O)CC[C@@H]2C[C@H](C(=O)[O-])CO2)C=C1	REAL300004540933	0	54	0.0	-81.14	422.50	8.21	-72.93
C[NH+](C)CCCOC1=CC=C(NC(=O)[C@H]2CC[C@H]2C(=O)[O-])C=C1	REAL300004540934	0	47	0.0	-75.45	368.39	8.26	-67.19
C[NH+](C)CCCOC1=CC=C(NC(=O)[C@H]2C[C@H]2C(=O)[O-])C=C1	REAL300004540935	0	44	0.0	-83.90	352.00	8.78	-75.12
CC1=C(C(=O)NC2=CC=C(OCCC[NH+](C)C)C=C2)OC(C(=O)[O-])=C1	REAL300004540936	0	47	0.0	-71.58	383.91	8.49	-63.09
C[NH+](C)CCCOC1=CC=C(NC(=O)[C@@H]2C3C=CC(CC3)[C@@H]2C(=O)[O-])C=C1	REAL300004540937	0	55	0.0	-66.61	401.38	10.68	-55.93
CCC(C(=O)[O-])C(=O)NC1=CC=C(OCCC[NH+](C)C)C=C1	REAL300004540938	0	46	0.0	-70.40	364.64	7.83	-62.57
CC(C)C(C(=O)[O-])C(=O)NC1=CC=C(OCCC[NH+](C)C)C=C1	REAL300004540939	0	49	0.0	-72.34	375.84	8.21	-64.13
C[NH+](C)CCCOC1=CC=C(NC(=O)[C@H]2CCCC[C@H]2C(=O)[O-])C=C1	REAL300004540940	0	53	0.0	-81.41	395.76	9.87	-71.54
C[NH+](C)CCCOC1=CC=C(NC(=O)CN2CCCC(C(=O)[O-])C2)C=C1	REAL300004540941	1	55	0.0	-79.01	414.14	7.08	-71.93
C[NH+](C)CCCOC1=CC=C(NC(=O)[C@@H]2C[C@H]2C(=O)[O-])C=C1	REAL300004540942	0	44	0.0	-78.47	356.33	7.92	-70.55
C[NH+](C)CCCOC1=CC=C(NC(=O)C2(C(=O)[O-])CC2C2=CC=CC=C2)C=C1	REAL300004540943	0	54	0.0	-66.38	419.58	11.25	-55.13
C[NH+](C)CCCOC1=CC=C(NC(=O)C2=C(CC(=O)[O-])C3=CC=CC=C3N2)C=C1	REAL300004540944	0	54	0.0	-91.70	431.82	10.11	-81.59
C[NH+](C)CCCOC1=CC=C(NC(=O)CN2C=C(C(=O)[O-])C3=CC=CC=C32)C=C1	REAL300004540945	0	54	0.0	-99.17	437.72	11.54	-87.63
C[NH+](C)CCCOC1=CC=C(NC(=O)C2CC3(CC3C(=O)[O-])C2)C=C1	REAL300004540946	0	51	0.0	-89.78	397.63	10.46	-79.32
C[NH+](C)CCCOC1=CC=C(NC(=O)[C@H]2C[C@@H](C(=O)[O-])C2)C=C1	REAL300004540947	0	47	0.0	-82.04	372.10	8.41	-73.63
CC(C)[C@@]1(C(=O)[O-])C[C@@H]1C(=O)NC1=CC=C(OCCC[NH+](C)C)C=C1	REAL300004540948	0	53	0.0	-92.89	409.15	10.48	-82.41
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C[NH+](C)CCCOC1=CC=C(NC(=O)C2CC(C)(C(=O)[O-])C2)C=C1	REAL300004540950	0	50	0.0	-77.78	384.91	8.66	-69.12
C[NH+](C)CCCOC1=CC=C(NC(=O)C2=C(C(=O)[O-])SC=C2)C=C1	REAL300004540951	0	44	0.0	-83.70	367.06	9.25	-74.45
C[NH+](C)CCCOC1=CC=C(NC(=O)C2=CC(C(=O)[O-])=NN2)C=C1	REAL300004540952	0	44	0.0	-79.36	363.55	5.84	-73.52
C[NH+](C)CCCOC1=CC=C(NC(=O)C2=NNC(C(=O)[O-])=C2)C=C1	REAL300004540952	1	44	0.0	-69.04	364.77	5.77	-63.27
CC1=C(C(=O)[O-])C=NC=C1C(=O)NC1=CC=C(OCCC[NH+](C)C)C=C1	REAL300004540953	0	49	0.0	-74.08	385.50	8.18	-65.90
CCCC(C(=O)[O-])C(=O)NC1=CC=C(OCCC[NH+](C)C)C=C1	REAL300004540954	0	49	0.0	-70.85	386.14	8.60	-62.25
CC1=CC(C(=O)[O-])=CC=C1C(=O)NC1=CC=C(OCCC[NH+](C)C)C=C1	REAL300004540955	0	50	0.0	-76.33	396.17	10.10	-66.23
C[NH+](C)CCCOC1=CC=C(NC(=O)C2=CC=C(C(=O)[O-])C=C2Cl)C=C1	REAL300004540956	0	47	0.0	-74.43	392.17	9.92	-64.51
C[NH+](C)CCCOC1=CC=C(NC(=O)C2CC3(CC(C(=O)[O-])C3)C2)C=C1	REAL300004540957	0	54	0.0	-81.34	420.65	10.28	-71.06
COC1=CC(C(=O)[O-])=NC(C(=O)NC2=CC=C(OCCC[NH+](C)C)C=C2)=C1	REAL300004540958	0	50	0.0	-71.24	407.53	7.02	-64.22
CN1C(C(=O)[O-])=CC=C1C(=O)NC1=CC=C(OCCC[NH+](C)C)C=C1	REAL300004540959	0	48	0.0	-79.00	382.60	8.62	-70.38
C[NH+](C)CCCOC1=CC=C(NC(=O)C2(C(=O)[O-])CC=CC2)C=C1	REAL300004540960	0	48	0.0	-70.42	376.38	8.89	-61.53
C[NH+](C)CCCOC1=CC=C(NC(=O)C2=CC=C(CCC(=O)[O-])C=C2)C=C1	REAL300004540961	0	53	0.0	-75.78	423.57	10.96	-64.82
CC1=C(C(=O)[O-])C(C(=O)NC2=CC=C(OCCC[NH+](C)C)C=C2)=NN1	REAL300004540962	0	47	0.0	-81.72	377.88	7.23	-74.49
C[NH+](C)CCCOC1=CC=C(NC(=O)CC2(CC(=O)[O-])CC2)C=C1	REAL300004540963	0	50	0.0	-75.75	391.02	9.16	-66.59
C[NH+](C)CCCOC1=CC=C(NC(=O)C2CC3(C2)C(C(=O)[O-])C3(F)F)C=C1	REAL300004540964	0	51	0.0	-80.25	409.57	10.51	-69.74
C[NH+](C)CCCOC1=CC=C(NC(=O)C2=CSC(C(=O)[O-])=N2)C=C1	REAL300004540965	0	43	0.0	-70.09	369.65	6.55	-63.54
COC(C(=O)[O-])C(=O)NC1=CC=C(OCCC[NH+](C)C)C=C1	REAL300004540966	0	44	0.0	-72.00	355.76	7.00	-65.00
C[NH+](C)CCCOC1=CC=C(NC(=O)[C@@]2(C)C[C@H]2C(=O)[O-])C=C1	REAL300004540967	0	47	0.0	-85.11	369.36	9.37	-75.74
CC1=C(C(=O)NC2=CC=C(OCCC[NH+](C)C)C=C2)C=C(C(=O)[O-])S1	REAL300004540968	0	47	0.0	-72.42	388.95	9.24	-63.18
CC1=C(C(=O)[O-])C=CC(F)=C1C(=O)NC1=CC=C(OCCC[NH+](C)C)C=C1	REAL300004540969	0	50	0.0	-72.51	407.95	9.79	-62.72
C[NH+](C)CCCOC1=CC=C(NC(=O)C2=CC3=C(C(=O)[O-])C=CC=C3S2)C=C1	REAL300004540970	0	50	0.0	-88.88	414.85	10.69	-78.19
C[NH+](C)CCCOC1=CC=C(NC(=O)CCC2=CC=CN=C2C(=O)[O-])C=C1	REAL300004540971	0	52	0.0	-82.75	412.74	8.86	-73.89
C[NH+](C)CCCOC1=CC=C(NC(=O)C23CC(C(=O)[O-])(C2)CO3)C=C1	REAL300004540972	0	49	0.0	-71.10	389.75	7.01	-64.09
C[NH+](C)CCCOC1=CC=C(NC(=O)/C=C/C2=CC=C(C(=O)[O-])C=C2)C=C1	REAL300004540973	0	51	0.0	-83.06	414.18	10.60	-72.46
CC1CC1(C(=O)[O-])C(=O)NC1=CC=C(OCCC[NH+](C)C)C=C1	REAL300004540974	0	47	0.0	-67.01	366.11	8.66	-58.35
C[NH+](C)CCCOC1=CC=C(NC(=O)C2(C(=O)[O-])CC3(CCC3)C2)C=C1	REAL300004540975	0	54	0.0	-71.14	410.61	10.05	-61.09
CN1N=CC(C(=O)[O-])=C1C(=O)NC1=CC=C(OCCC[NH+](C)C)C=C1	REAL300004540976	0	47	0.0	-77.98	385.82	6.83	-71.15
C[NH+](C)CCCOC1=CC=C(NC(=O)C2=CC3=C(N2)C(C(=O)[O-])=CS3)C=C1	REAL300004540977	0	48	0.0	-73.38	404.86	8.43	-64.95
C[NH+](C)CCCOC1=CC=C(NC(=O)C2=CC3=C(C=C(C(=O)[O-])S3)N2)C=C1	REAL300004540978	0	48	0.0	-77.19	405.34	8.55	-68.64
C[NH+](C)CCCOC1=CC=C(NC(=O)C2=CC3=C(N2)C(C(=O)[O-])=CO3)C=C1	REAL300004540979	0	48	0.0	-74.42	396.21	7.56	-66.86
CC1=C(C(=O)[O-])C=CC=C1C(=O)NC1=CC=C(OCCC[NH+](C)C)C=C1	REAL300004540980	0	50	0.0	-80.48	390.06	9.94	-70.54
C[NH+](C)CCCOC1=CC=C(NC(=O)C=CC2=CC=C(C(=O)[O-])N=C2)C=C1	REAL300004540981	0	50	0.0	-84.77	409.97	8.82	-75.95
C=C1CCC1(C(=O)[O-])C(=O)NC1=CC=C(OCCC[NH+](C)C)C=C1	REAL300004540982	0	48	0.0	-69.66	380.05	8.88	-60.78
C[NH+](C)CCCOC1=CC=C(NC(=O)C2=CC(C(=O)[O-])=CS2)C=C1	REAL300004540983	0	44	0.0	-79.46	372.90	8.44	-71.02
C[NH+](C)CCCOC1=CC=C(NC(=O)[C@@H]2[C@H]3CC[C@H](O3)[C@@H]2C(=O)[O-])C=C1	REAL300004540984	0	52	0.0	-82.38	398.65	7.75	-74.63
C[NH+](C)CCCOC1=CC=C(NC(=O)C2=CC=CC3=C(C(=O)[O-])C=CC=C23)C=C1	REAL300004540985	0	53	0.0	-84.13	416.08	11.46	-72.67
CC(C)[C@]1(C(=O)NC2=CC=C(OCCC[NH+](C)C)C=C2)C[C@H]1C(=O)[O-]	REAL300004540986	0	53	0.0	-81.11	409.74	9.45	-71.66
CC1=CC(C(=O)[O-])=CC=C1CC(=O)NC1=CC=C(OCCC[NH+](C)C)C=C1	REAL300004540987	0	53	0.0	-90.83	421.33	10.55	-80.28
C[NH+](C)CCCOC1=CC=C(NC(=O)CC2=CC(C(=O)[O-])=CS2)C=C1	REAL300004540988	0	47	0.0	-87.22	395.91	9.22	-78.00
C[NH+](C)CCCOC1=CC=C(NC(=O)CC2=CC=C(C(=O)[O-])C(F)=C2)C=C1	REAL300004540989	0	50	0.0	-92.36	408.91	10.13	-82.23
C[NH+](C)CCCOC1=CC=C(NC(=O)[C@H]2[C@@H](C(=O)[O-])C2(C)C)C=C1	REAL300004540990	0	50	0.0	-76.75	386.61	8.94	-67.81
C[NH+](C)CCCOC1=CC=C(NC(=O)C23CCC(C(=O)[O-])(CC2)CC3)C=C1	REAL300004540991	0	57	0.0	-77.40	423.57	10.31	-67.09
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CC(C)(CC(=O)[O-])CC(=O)N(CC[NH+]1CCCC1)CC1=CC=C(Cl)C=C1	REAL300004541001	0	55	0.0	-81.80	414.61	12.31	-69.49
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CC(CC(=O)[O-])CC(=O)N(CC[NH+]1CCCC1)CC1=CC=C(Cl)C=C1	REAL300004541012	0	52	0.0	-84.61	404.86	11.94	-72.67
O=C([O-])C1=CC(C(=O)N(CC[NH+]2CCCC2)CC2=CC=C(Cl)C=C2)=NO1	REAL300004541013	0	46	0.0	-64.02	384.36	11.29	-52.73
CC1=C(C(=O)N(CC[NH+]2CCCC2)CC2=CC=C(Cl)C=C2)C=C(C(=O)[O-])O1	REAL300004541014	0	50	0.0	-64.36	418.36	12.14	-52.22
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C[C@@H]1C[C@H](C(=O)N(CC[NH+]2CCCC2)CC2=CC=C(Cl)C=C2)O[C@H]1C(=O)[O-]	REAL300004541021	0	54	0.0	-82.47	423.67	12.23	-70.24
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COC(C(=O)[O-])C(=O)N1CCC2(C1)CCC[N@H+](CC1=CC=CC=C1)C2	REAL300004541380	0	51	0.0	-67.42	380.64	10.30	-57.12
COC(C(=O)[O-])C(=O)N1CCC2(C1)CCC[N@@H+](CC1=CC=CC=C1)C2	REAL300004541380	1	51	0.0	-76.27	383.06	10.29	-65.98
C[C@]1(C(=O)N2CCC3(C2)CCC[N@H+](CC2=CC=CC=C2)C3)C[C@H]1C(=O)[O-]	REAL300004541381	0	54	0.0	-58.83	402.61	11.55	-47.28
C[C@]1(C(=O)N2CCC3(C2)CCC[N@@H+](CC2=CC=CC=C2)C3)C[C@H]1C(=O)[O-]	REAL300004541381	1	54	0.0	-74.07	402.90	11.69	-62.38
CC1=C(C(=O)N2CCC3(C2)CCC[N@H+](CC2=CC=CC=C2)C3)C=C(C(=O)[O-])S1	REAL300004541382	0	54	0.0	-73.10	415.09	12.16	-60.94
CC1=C(C(=O)N2CCC3(C2)CCC[N@@H+](CC2=CC=CC=C2)C3)C=C(C(=O)[O-])S1	REAL300004541382	1	54	0.0	-61.57	417.23	12.32	-49.25
O=C([O-])C12CC(C(=O)N3CCC4(C3)CCC[N@H+](CC3=CC=CC=C3)C4)(C1)OC2	REAL300004541383	0	56	0.0	-76.56	418.28	10.56	-66.00
O=C([O-])C12CC(C(=O)N3CCC4(C3)CCC[N@@H+](CC3=CC=CC=C3)C4)(C1)OC2	REAL300004541383	1	56	0.0	-71.49	417.20	10.66	-60.83
CC(C(=O)[O-])C(=O)N1CCC2(C1)CCC[N@H+](CC1=CC=CC=C1)C2	REAL300004541384	0	50	0.0	-70.51	372.89	10.41	-60.10
CC(C(=O)[O-])C(=O)N1CCC2(C1)CCC[N@@H+](CC1=CC=CC=C1)C2	REAL300004541384	1	50	0.0	-72.85	368.15	11.35	-61.50
CC1CC1(C(=O)[O-])C(=O)N1CCC2(C1)CCC[N@H+](CC1=CC=CC=C1)C2	REAL300004541385	0	54	0.0	-70.94	402.43	11.60	-59.34
CC1CC1(C(=O)[O-])C(=O)N1CCC2(C1)CCC[N@@H+](CC1=CC=CC=C1)C2	REAL300004541385	1	54	0.0	-62.47	401.71	11.72	-50.75
O=C([O-])C1(C(=O)N2CCC3(C2)CCC[N@H+](CC2=CC=CC=C2)C3)CC2(CCC2)C1	REAL300004541386	0	61	0.0	-53.68	440.09	13.14	-40.54
O=C([O-])C1(C(=O)N2CCC3(C2)CCC[N@@H+](CC2=CC=CC=C2)C3)CC2(CCC2)C1	REAL300004541386	1	61	0.0	-63.79	436.40	13.21	-50.58
CN1N=CC(C(=O)[O-])=C1C(=O)N1CCC2(C1)CCC[N@H+](CC1=CC=CC=C1)C2	REAL300004541387	0	54	0.0	-77.48	415.77	10.11	-67.37
CN1N=CC(C(=O)[O-])=C1C(=O)N1CCC2(C1)CCC[N@@H+](CC1=CC=CC=C1)C2	REAL300004541387	1	54	0.0	-82.99	417.64	10.28	-72.71
CC1=C(C(=O)[O-])C=CC=C1C(=O)N1CCC2(C1)CCC[N@H+](CC1=CC=CC=C1)C2	REAL300004541388	0	57	0.0	-84.90	422.49	13.00	-71.90
CC1=C(C(=O)[O-])C=CC=C1C(=O)N1CCC2(C1)CCC[N@@H+](CC1=CC=CC=C1)C2	REAL300004541388	1	57	0.0	-80.88	421.50	13.07	-67.81
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C=C1CCC1(C(=O)[O-])C(=O)N1CCC2(C1)CCC[N@@H+](CC1=CC=CC=C1)C2	REAL300004541389	1	55	0.0	-71.72	407.84	11.98	-59.74
O=C([O-])C1=CSC(C(=O)N2CCC3(C2)CCC[N@H+](CC2=CC=CC=C2)C3)=C1	REAL300004541390	0	51	0.0	-86.93	398.57	11.46	-75.47
O=C([O-])C1=CSC(C(=O)N2CCC3(C2)CCC[N@@H+](CC2=CC=CC=C2)C3)=C1	REAL300004541390	1	51	0.0	-81.86	398.64	11.51	-70.35
O=C([O-])[C@H]1[C@@H]2CC[C@@H](O2)[C@H]1C(=O)N1CCC2(C1)CCC[N@H+](CC1=CC=CC=C1)C2	REAL300004541391	0	59	0.0	-73.66	429.06	11.11	-62.55
O=C([O-])[C@H]1[C@@H]2CC[C@@H](O2)[C@H]1C(=O)N1CCC2(C1)CCC[N@@H+](CC1=CC=CC=C1)C2	REAL300004541391	1	59	0.0	-65.86	428.09	10.85	-55.01
CC(C)[C@]1(C(=O)N2CCC3(C2)CCC[N@H+](CC2=CC=CC=C2)C3)C[C@H]1C(=O)[O-]	REAL300004541392	0	60	0.0	-61.92	433.07	12.62	-49.30
CC(C)[C@]1(C(=O)N2CCC3(C2)CCC[N@@H+](CC2=CC=CC=C2)C3)C[C@H]1C(=O)[O-]	REAL300004541392	1	60	0.0	-73.12	433.36	12.77	-60.35
O=C([O-])C1=CSC(CC(=O)N2CCC3(C2)CCC[N@H+](CC2=CC=CC=C2)C3)=C1	REAL300004541393	0	54	0.0	-78.40	426.34	12.68	-65.72
O=C([O-])C1=CSC(CC(=O)N2CCC3(C2)CCC[N@@H+](CC2=CC=CC=C2)C3)=C1	REAL300004541393	1	54	0.0	-84.58	426.15	12.54	-72.04
CC1(C)[C@H](C(=O)[O-])[C@@H]1C(=O)N1CCC2(C1)CCC[N@H+](CC1=CC=CC=C1)C2	REAL300004541394	0	57	0.0	-73.99	415.70	12.32	-61.67
CC1(C)[C@H](C(=O)[O-])[C@@H]1C(=O)N1CCC2(C1)CCC[N@@H+](CC1=CC=CC=C1)C2	REAL300004541394	1	57	0.0	-73.59	415.87	12.40	-61.19
O=C([O-])C1CCC[N@@H+](CC(=O)NC2=CC=C(OCCO)C=C2)C1	REAL300004541462	0	45	0.0	-54.32	353.47	4.42	-49.90
O=C([O-])C1CCC[N@H+](CC(=O)NC2=CC=C(OCCO)C=C2)C1	REAL300004541462	1	45	0.0	-55.06	353.63	4.41	-50.65
CC1=CSC(NC2=CC=C(NC(=O)C[N@@H+]3CCCC(C(=O)[O-])C3)C=C2)=N1	REAL300004541582	0	48	0.0	-53.80	388.04	8.35	-45.45
CC1=CSC(NC2=CC=C(NC(=O)C[N@H+]3CCCC(C(=O)[O-])C3)C=C2)=N1	REAL300004541582	1	48	0.0	-54.54	387.44	8.30	-46.24
O=C([O-])C1CCC[N@H+](CC(=O)NCC2=CC=CC=C2C2=CC=NC=C2)C1	REAL300004541706	0	49	0.0	-47.87	386.50	9.12	-38.75
O=C([O-])C1CCC[N@@H+](CC(=O)NCC2=CC=CC=C2C2=CC=NC=C2)C1	REAL300004541706	1	49	0.0	-45.94	380.35	9.10	-36.84
CCN1C=NN=C1CCNC(=O)C[N@@H+]1CCCC(C(=O)[O-])C1	REAL300004541801	0	45	0.0	-60.71	349.04	8.10	-52.61
CCN1C=NN=C1CCNC(=O)C[N@H+]1CCCC(C(=O)[O-])C1	REAL300004541801	1	45	0.0	-55.90	347.13	7.66	-48.24
CCC1=NC(CN2CCN(C(=O)C[N@@H+]3CCCC(C(=O)[O-])C3)CC2)=NO1	REAL300004541912	0	53	0.0	-49.49	401.21	4.83	-44.66
CCC1=NC(CN2CCN(C(=O)C[N@H+]3CCCC(C(=O)[O-])C3)CC2)=NO1	REAL300004541912	1	53	0.0	-46.52	393.72	4.38	-42.14
C[NH+](C)CCOC1CCN(C(=O)C2=CC=C(C(=O)[O-])C=C2)CC1	REAL300004541962	0	47	0.0	-73.66	362.55	8.37	-65.29
C[NH+](C)CCOC1CCN(C(=O)C2=CC=CC(OCC(=O)[O-])=C2)CC1	REAL300004541963	0	51	0.0	-78.31	394.46	8.69	-69.62
C[NH+](C)CCOC1CCN(C(=O)C2=CC=CC(C(=O)[O-])=C2)CC1	REAL300004541964	0	47	0.0	-82.56	362.55	8.36	-74.20
C[NH+](C)CCOC1CCN(C(=O)C2=CC=C(C(=O)[O-])S2)CC1	REAL300004541965	0	44	0.0	-71.04	354.31	7.51	-63.53
C[NH+](C)CCOC1CCN(C(=O)C2=CC=CC(C(=O)[O-])=N2)CC1	REAL300004541966	0	46	0.0	-64.85	359.03	7.46	-57.39
CC(SC1=CC=CC=C1C(=O)N1CCC(OCC[NH+](C)C)CC1)C(=O)[O-]	REAL300004541967	0	54	0.0	-80.43	421.78	10.26	-70.17
CCOC1=CC(C(=O)N2CCC(OCC[NH+](C)C)CC2)=CC=C1OCC(=O)[O-]	REAL300004541968	0	58	0.0	-76.93	444.69	9.34	-67.59
C[NH+](C)CCOC1CCN(C(=O)CCC2=CC=C(C(=O)[O-])C=C2)CC1	REAL300004541969	0	53	0.0	-77.14	409.88	10.25	-66.89
C[NH+](C)CCOC1CCN(C(=O)C2=CC=NC(C(=O)[O-])=C2)CC1	REAL300004541970	0	46	0.0	-81.91	359.23	6.65	-75.26
C[NH+](C)CCOC1CCN(C(=O)C=CC2=CC=C(C(=O)[O-])C=C2)CC1	REAL300004541971	0	51	0.0	-76.95	397.20	9.94	-67.01
C[NH+](C)CCOC1CCN(C(=O)C2=CC(C(=O)[O-])=CC([N+](=O)[O-])=C2)CC1	REAL300004541972	0	49	0.0	-60.00	390.72	9.04	-50.96
C[NH+](C)CCOC1CCN(C(=O)C2=CC(C(=O)[O-])=CC([N+](=O)[O-])=C2)CC1	REAL300004541973	0	49	0.0	-60.00	390.72	9.04	-50.96
C[NH+](C)CCOC1CCN(C(=O)C2=CC(C(=O)[O-])=NN2C2=CC=CC=C2)CC1	REAL300004541974	0	54	0.0	-73.96	419.43	9.40	-64.56
C[NH+](C)CCOC1CCN(C(=O)C2=CC=C(C(=O)[O-])O2)CC1	REAL300004541975	0	44	0.0	-65.10	347.37	7.16	-57.94
C[NH+](C)CCOC1CCN(C(=O)CCC2=CC=CC=C2C(=O)[O-])CC1	REAL300004541976	0	53	0.0	-76.63	401.14	9.99	-66.64
CC1=CC(C(=O)N2CCC(OCC[NH+](C)C)CC2)=CC(C)=C1OCC(=O)[O-]	REAL300004541977	0	57	0.0	-75.70	435.75	10.16	-65.54
C[NH+](C)CCOC1CCN(C(=O)CC2=CC=CC(C(=O)[O-])=C2)CC1	REAL300004541978	0	50	0.0	-83.88	388.56	9.45	-74.43
C[NH+](C)CCOC1CCN(C(=O)C2CCCC(C(=O)[O-])C2)CC1	REAL300004541979	0	53	0.0	-82.90	385.58	8.71	-74.19
C[NH+](C)CCOC1CCN(C(=O)C2=CC=C(C(=O)[O-])N=C2)CC1	REAL300004541980	0	46	0.0	-71.45	358.29	6.51	-64.94
C[NH+](C)CCOC1CCN(C(=O)C2=CC=C(C(=O)[O-])C=N2)CC1	REAL300004541981	0	46	0.0	-63.06	358.75	7.49	-55.57
C[NH+](C)CCOC1CCN(C(=O)CC(C)(C)CC(=O)[O-])CC1	REAL300004541982	0	52	0.0	-72.95	373.01	8.22	-64.73
C[NH+](C)CCOC1CCN(C(=O)C2=CC=C(C(=O)[O-])C=C2F)CC1	REAL300004541983	0	47	0.0	-71.55	367.52	8.44	-63.11
C[NH+](C)CCOC1CCN(C(=O)C2=CN=C(C(=O)[O-])C=N2)CC1	REAL300004541984	0	45	0.0	-67.47	353.87	5.63	-61.84
C[NH+](C)CCOC1CCN(C(=O)[C@H]2CC[C@H](C(=O)[O-])CC2)CC1	REAL300004541985	0	53	0.0	-71.77	388.20	8.80	-62.97
C[NH+](C)CCOC1CCN(C(=O)C2CCC(C(=O)[O-])CC2)CC1	REAL300004541986	0	53	0.0	-74.26	387.43	8.75	-65.51
C[NH+](C)CCOC1CCN(C(=O)CC2=CC=C(C(=O)[O-])C=C2)CC1	REAL300004541987	0	50	0.0	-86.63	388.48	9.44	-77.19
C[NH+](C)CCOC1CCN(C(=O)CN2C=C(C(=O)[O-])N=N2)CC1	REAL300004541988	0	46	0.0	-87.69	365.70	5.39	-82.30
CC1=NC(C(=O)N2CCC(OCC[NH+](C)C)CC2)=CC=C1C(=O)[O-]	REAL300004541989	0	49	0.0	-65.35	374.94	7.95	-57.40
C[NH+](C)CCOC1CCN(C(=O)C2=CC(Br)=CC(C(=O)[O-])=C2)CC1	REAL300004541990	0	47	0.0	-72.87	385.62	9.02	-63.85
C[NH+](C)CCOC1CCN(C(=O)C2=CC=C(C(=O)[O-])C=C2)CC1	REAL300004541991	0	47	0.0	-73.66	362.55	8.37	-65.29
C[NH+](C)CCOC1CCN(C(=O)[C@H]2CC[C@@H](C(=O)[O-])C2)CC1	REAL300004541992	0	50	0.0	-82.25	367.59	8.14	-74.11
C[NH+](C)CCOC1CCN(C(=O)C2=CC=CC(CC(=O)[O-])=C2)CC1	REAL300004541993	0	50	0.0	-71.64	386.52	9.19	-62.45
C[NH+](C)CCOC1CCN(C(=O)C2=CC=CC=C2C2=CC=CC=C2C(=O)[O-])CC1	REAL300004541994	0	57	0.0	-72.94	428.30	11.42	-61.52
C[NH+](C)CCOC1CCN(C(=O)C2=C(CC(=O)[O-])OC=C2)CC1	REAL300004541995	0	47	0.0	-77.03	364.75	7.47	-69.56
CC1=COC(CC(=O)[O-])=C1C(=O)N1CCC(OCC[NH+](C)C)CC1	REAL300004541996	0	50	0.0	-65.52	389.54	8.10	-57.42
C[NH+](C)CCOC1CCN(C(=O)C2=CC(C(=O)[O-])=CC=N2)CC1	REAL300004541997	0	46	0.0	-73.60	358.94	7.52	-66.08
C[NH+](C)CCOC1CCN(C(=O)C23CC(C(=O)[O-])(C2)C3)CC1	REAL300004541998	0	48	0.0	-71.04	361.96	8.09	-62.95
C[NH+](C)CCOC1CCN(C(=O)CC2CCC(C(=O)[O-])CC2)CC1	REAL300004541999	0	56	0.0	-71.58	400.31	9.46	-62.12
C[NH+](C)CCOC1CCN(C(=O)C23CCC(C(=O)[O-])(CC2)C3)CC1	REAL300004542000	0	54	0.0	-82.63	390.24	8.87	-73.76
C[NH+](C)CCOC1CCN(C(=O)C23CCC(C(=O)[O-])(CC2)CC3)CC1	REAL300004542001	0	57	0.0	-75.31	398.82	9.09	-66.22
C[NH+](C)CCOC1CCN(C(=O)CC(C)(C)CC(=O)[O-])CC1	REAL300004542002	0	52	0.0	-72.95	373.01	8.22	-64.73
CC(CC(=O)[O-])CC(=O)N1CCC(OCC[NH+](C)C)CC1	REAL300004542003	0	49	0.0	-77.24	363.23	7.83	-69.41
C[NH+](C)CCOC1CCN(C(=O)C2=CC=NC3=C(C(=O)[O-])C=NN32)CC1	REAL300004542004	0	49	0.0	-86.46	391.88	7.42	-79.04
C[NH+](C)CCOC1CCN(C(=O)C2=C(CC(=O)[O-])C3=CC=CC=C3N2)CC1	REAL300004542005	0	54	0.0	-81.44	420.08	9.08	-72.36
C[NH+](C)CCOC1CCN(C(=O)C2=NOC(C(=O)[O-])=C2)CC1	REAL300004542006	0	43	0.0	-62.79	341.45	6.55	-56.24
C[NH+](C)CCOC1CCN(C(=O)C2(C(=O)[O-])CCCC2)CC1	REAL300004542007	0	50	0.0	-57.87	356.73	7.76	-50.11
C[NH+](C)CCOC1CCN(C(=O)CC2CCCC3=CC=C(C(=O)[O-])C=C32)CC1	REAL300004542008	0	60	0.0	-71.36	442.46	11.72	-59.64
CC1=C(C(=O)N2CCC(OCC[NH+](C)C)CC2)C=C(C(=O)[O-])O1	REAL300004542009	0	47	0.0	-70.15	368.10	7.70	-62.45
CC1=C(C(=O)[O-])OC(C(=O)N2CCC(OCC[NH+](C)C)CC2)=C1	REAL300004542010	0	47	0.0	-60.66	364.97	7.60	-53.06
C[NH+](C)CCOC1CCN(C(=O)CN2C=C(C(=O)[O-])C=N2)CC1	REAL300004542011	0	47	0.0	-83.95	370.61	6.88	-77.07
C[NH+](C)CCOC1CCN(C(=O)C2=CC=C(C=CC(=O)[O-])O2)CC1	REAL300004542012	0	48	0.0	-62.12	380.09	8.23	-53.89
C[NH+](C)CCOC1CCN(C(=O)C2(C(=O)[O-])CC3(CCC3)C2)CC1	REAL300004542013	0	54	0.0	-63.10	389.33	9.03	-54.07
C[NH+](C)CCOC1CCN(C(=O)C2=CC=C(OCC(=O)[O-])C=C2)CC1	REAL300004542014	0	51	0.0	-73.77	394.81	8.71	-65.06
C[NH+](C)CCOC1CCN(C(=O)C2CC(C(=O)[O-])=NN2C2=CC=CC=C2)CC1	REAL300004542015	0	56	0.0	-80.72	431.07	9.27	-71.45
C[NH+](C)CCOC1CCN(C(=O)CCSCC(=O)[O-])CC1	REAL300004542016	0	47	0.0	-71.25	373.68	7.97	-63.28
C[NH+](C)CCOC1CCN(C(=O)C2=CC=C(C(=O)[O-])C=N2)CC1	REAL300004542017	0	46	0.0	-63.06	358.75	7.49	-55.57
CN1N=C(C(=O)[O-])C=C1C(=O)N1CCC(OCC[NH+](C)C)CC1	REAL300004542018	0	47	0.0	-70.35	363.92	6.12	-64.23
C[C@@H]1C[C@H](C(=O)N2CCC(OCC[NH+](C)C)CC2)O[C@H]1C(=O)[O-]	REAL300004542019	0	51	0.0	-82.92	382.80	8.11	-74.81
C[NH+](C)CCOC1CCN(C(=O)C(C)(C)CCC(=O)[O-])CC1	REAL300004542020	0	52	0.0	-81.90	373.47	7.74	-74.16
C[NH+](C)CCOC1CCN(C(=O)C2=CC=C(CC(=O)[O-])C=C2)CC1	REAL300004542021	0	50	0.0	-69.77	385.94	9.20	-60.57
C[NH+](C)CCOC1CCN(C(=O)C2=CC=C(C=CC(=O)[O-])C=C2)CC1	REAL300004542022	0	51	0.0	-75.34	394.15	9.68	-65.66
C[NH+](C)CCOC1CCN(C(=O)C=CC2=CC(C(=O)[O-])=CO2)CC1	REAL300004542023	0	48	0.0	-74.38	381.73	8.18	-66.20
C[NH+](C)CCOC1CCN(C(=O)C2=CC=CC=C2CCC(=O)[O-])CC1	REAL300004542024	0	53	0.0	-81.22	401.49	9.91	-71.31
C[NH+](C)CCOC1CCN(C(=O)COCC2=C(C(=O)[O-])N=CO2)CC1	REAL300004542025	0	50	0.0	-88.04	396.65	4.53	-83.51
C[NH+](C)CCOC1CCN(C(=O)C=CC2=CC=C(C(=O)[O-])O2)CC1	REAL300004542026	0	48	0.0	-70.66	383.35	8.52	-62.14
C[NH+](C)CCOC1CCN(C(=O)[C@H]2CC[C@@H](C(=O)[O-])C2)CC1	REAL300004542027	0	50	0.0	-82.25	367.59	8.14	-74.11
CC1=CC=C(C(=O)N2CCC(OCC[NH+](C)C)CC2)C=C1C(=O)[O-]	REAL300004542028	0	50	0.0	-81.95	377.48	8.89	-73.06
C[NH+](C)CCOC1CCN(C(=O)C2=CN=CC(C(=O)[O-])=C2)CC1	REAL300004542029	0	46	0.0	-72.53	358.45	6.53	-66.00
CC1=NC=C(C(=O)[O-])C=C1C(=O)N1CCC(OCC[NH+](C)C)CC1	REAL300004542030	0	49	0.0	-65.92	378.05	7.23	-58.69
C[NH+](C)CCOC1CCN(C(=O)CN2C=CC(C(=O)[O-])=N2)CC1	REAL300004542031	0	47	0.0	-96.23	369.97	6.90	-89.33
C[NH+](C)CCOC1CCN(C(=O)CCCN2C=CC(C(=O)[O-])=N2)CC1	REAL300004542032	0	53	0.0	-96.13	413.57	8.30	-87.83
C[NH+](C)CCOC1CCN(C(=O)[C@H]2CC[C@@H](CCC(=O)[O-])O2)CC1	REAL300004542033	0	54	0.0	-84.89	404.63	8.55	-76.34
C[NH+](C)CCOC1CCN(C(=O)CC[C@@H]2C[C@H](C(=O)[O-])CO2)CC1	REAL300004542034	0	54	0.0	-75.19	406.43	7.58	-67.61
CC1=C(C(=O)N2CCC(OCC[NH+](C)C)CC2)OC(C(=O)[O-])=C1	REAL300004542035	0	47	0.0	-60.66	364.99	7.70	-52.96
C[NH+](C)CCOC1CCN(C(=O)[C@@H]2C3C=CC(CC3)[C@@H]2C(=O)[O-])CC1	REAL300004542036	0	55	0.0	-73.42	394.15	9.86	-63.56
CC(C)C(C(=O)[O-])C(=O)N1CCC(OCC[NH+](C)C)CC1	REAL300004542037	0	49	0.0	-58.68	351.80	7.48	-51.20
C[NH+](C)CCOC1CCN(C(=O)[C@H]2CCCC[C@H]2C(=O)[O-])CC1	REAL300004542038	0	53	0.0	-78.35	374.75	9.21	-69.14
C[NH+](C)CCOC1CCN(C(=O)C2(C(=O)[O-])CC2C2=CC=CC=C2)CC1	REAL300004542040	0	54	0.0	-64.58	403.94	10.29	-54.29
C[NH+](C)CCOC1CCN(C(=O)C2=C(CC(=O)[O-])C3=CC=CC=C3N2)CC1	REAL300004542041	0	54	0.0	-81.44	420.08	9.08	-72.36
C[NH+](C)CCOC1CCN(C(=O)CN2C=C(C(=O)[O-])C3=CC=CC=C32)CC1	REAL300004542042	0	54	0.0	-94.51	421.91	10.86	-83.65
C[NH+](C)CCOC1CCN(C(=O)C2CC3(CC3C(=O)[O-])C2)CC1	REAL300004542043	0	51	0.0	-81.58	385.27	9.06	-72.52
CC(C)[C@@]1(C(=O)[O-])C[C@@H]1C(=O)N1CCC(OCC[NH+](C)C)CC1	REAL300004542044	0	53	0.0	-87.88	391.89	9.87	-78.01
CC1=CC=C(C(=O)[O-])C=C1C(=O)N1CCC(OCC[NH+](C)C)CC1	REAL300004542045	0	50	0.0	-67.56	382.44	9.02	-58.54
C[NH+](C)CCOC1CCN(C(=O)C2CC(C)(C(=O)[O-])C2)CC1	REAL300004542046	0	50	0.0	-82.12	373.50	8.14	-73.98
C[NH+](C)CCOC1CCN(C(=O)C2=C(C(=O)[O-])SC=C2)CC1	REAL300004542047	0	44	0.0	-83.27	352.27	8.37	-74.90
C[NH+](C)CCOC1CCN(C(=O)C2=CC(C(=O)[O-])=NN2)CC1	REAL300004542048	0	44	0.0	-78.87	345.52	5.21	-73.66
CC1=C(C(=O)[O-])C=NC=C1C(=O)N1CCC(OCC[NH+](C)C)CC1	REAL300004542049	0	49	0.0	-72.16	371.87	7.08	-65.08
CCCC(C(=O)[O-])C(=O)N1CCC(OCC[NH+](C)C)CC1	REAL300004542050	0	49	0.0	-59.33	357.48	7.65	-51.68
CC1=CC(C(=O)[O-])=CC=C1C(=O)N1CCC(OCC[NH+](C)C)CC1	REAL300004542051	0	50	0.0	-73.08	381.79	9.05	-64.03
C[NH+](C)CCOC1CCN(C(=O)C2=CC=C(C(=O)[O-])C=C2Cl)CC1	REAL300004542052	0	47	0.0	-70.04	375.86	8.85	-61.19
C[NH+](C)CCOC1CCN(C(=O)C2CC3(CC(C(=O)[O-])C3)C2)CC1	REAL300004542053	0	54	0.0	-76.62	403.83	9.57	-67.05
COC1=CC(C(=O)[O-])=NC(C(=O)N2CCC(OCC[NH+](C)C)CC2)=C1	REAL300004542054	0	50	0.0	-59.02	389.19	6.80	-52.22
CN1C(C(=O)[O-])=CC=C1C(=O)N1CCC(OCC[NH+](C)C)CC1	REAL300004542055	0	48	0.0	-75.25	362.80	7.64	-67.61
C[NH+](C)CCOC1CCN(C(=O)C2(C(=O)[O-])CC=CC2)CC1	REAL300004542056	0	48	0.0	-57.81	349.42	7.68	-50.13
C[NH+](C)CCOC1CCN(C(=O)C2=CC=C(CCC(=O)[O-])C=C2)CC1	REAL300004542057	0	53	0.0	-72.95	405.62	9.97	-62.98
CC1=NNC(C(=O)N2CCC(OCC[NH+](C)C)CC2)=C1C(=O)[O-]	REAL300004542058	0	47	0.0	-79.02	359.44	6.50	-72.52
CC1=C(C(=O)[O-])C(C(=O)N2CCC(OCC[NH+](C)C)CC2)=NN1	REAL300004542058	1	47	0.0	-81.51	358.87	6.93	-74.58
C[NH+](C)CCOC1CCN(C(=O)CC2(CC(=O)[O-])CC2)CC1	REAL300004542059	0	50	0.0	-64.18	373.78	8.46	-55.72
C[NH+](C)CCOC1CCN(C(=O)C2CC3(C2)C(C(=O)[O-])C3(F)F)CC1	REAL300004542060	0	51	0.0	-74.77	397.00	9.21	-65.56
C[NH+](C)CCOC1CCN(C(=O)C2=CSC(C(=O)[O-])=N2)CC1	REAL300004542061	0	43	0.0	-57.94	350.70	6.39	-51.55
CC1=C(C(=O)N2CCC(OCC[NH+](C)C)CC2)C=C(C(=O)[O-])S1	REAL300004542062	0	47	0.0	-66.31	372.69	8.23	-58.08
C[NH+](C)CCOC1CCN(C(=O)C2=CC3=C(SC(C(=O)[O-])=C3)S2)CC1	REAL300004542063	0	47	0.0	-76.50	391.24	8.95	-67.55
COC1=CC(C(=O)[O-])=C(Cl)C(C(=O)N2CCC(OCC[NH+](C)C)CC2)=C1	REAL300004542064	0	51	0.0	-76.01	405.01	8.13	-67.88
CC1=C(C(=O)[O-])C=CC(F)=C1C(=O)N1CCC(OCC[NH+](C)C)CC1	REAL300004542065	0	50	0.0	-67.41	388.05	9.05	-58.36
C[NH+](C)CCOC1CCN(C(=O)C2=CC3=C(C(=O)[O-])C=CC=C3S2)CC1	REAL300004542066	0	50	0.0	-85.23	396.37	9.64	-75.59
C[NH+](C)CCOC1CCN(C(=O)CCC2=CC=CN=C2C(=O)[O-])CC1	REAL300004542067	0	52	0.0	-76.15	397.51	8.24	-67.91
C[NH+](C)CCOC1CCN(C(=O)C23CC(C(=O)[O-])(C2)CO3)CC1	REAL300004542068	0	49	0.0	-70.04	371.97	6.56	-63.48
C[NH+](C)CCOC1CCN(C(=O)/C=C/C2=CC=C(C(=O)[O-])C=C2)CC1	REAL300004542069	0	51	0.0	-76.94	397.20	9.94	-67.00
C[NH+](C)CCOC1CCN(C(=O)C2(C(=O)[O-])CC3(CCC3)C2)CC1	REAL300004542070	0	54	0.0	-63.10	389.33	9.03	-54.07
CN1N=CC(C(=O)[O-])=C1C(=O)N1CCC(OCC[NH+](C)C)CC1	REAL300004542071	0	47	0.0	-78.49	370.38	6.09	-72.40
C[NH+](C)CCOC1CCN(C(=O)C2=CC3=C(N2)C(C(=O)[O-])=CS3)CC1	REAL300004542072	0	48	0.0	-67.99	385.90	7.94	-60.05
C[NH+](C)CCOC1CCN(C(=O)C2=CC3=C(C=C(C(=O)[O-])S3)N2)CC1	REAL300004542073	0	48	0.0	-72.52	386.16	8.07	-64.45
C[NH+](C)CCOC1CCN(C(=O)C2=CC3=C(N2)C(C(=O)[O-])=CO3)CC1	REAL300004542074	0	48	0.0	-68.41	377.30	7.11	-61.30
CC1=C(C(=O)[O-])C=CC=C1C(=O)N1CCC(OCC[NH+](C)C)CC1	REAL300004542075	0	50	0.0	-77.86	377.67	8.93	-68.93
C[NH+](C)CCOC1CCN(C(=O)C=CC2=CC=C(C(=O)[O-])N=C2)CC1	REAL300004542076	0	50	0.0	-77.86	393.05	8.15	-69.71
C=C1CCC1(C(=O)[O-])C(=O)N1CCC(OCC[NH+](C)C)CC1	REAL300004542077	0	48	0.0	-66.56	360.64	7.89	-58.67
C[NH+](C)CCOC1CCN(C(=O)C2=CC(C(=O)[O-])=CS2)CC1	REAL300004542078	0	44	0.0	-79.81	354.20	7.35	-72.46
C[NH+](C)CCOC1CCN(C(=O)[C@@H]2[C@H]3CC[C@H](O3)[C@@H]2C(=O)[O-])CC1	REAL300004542079	0	52	0.0	-77.16	383.14	7.03	-70.13
C[NH+](C)CCOC1CCN(C(=O)C2=CC=CC3=C(C(=O)[O-])C=CC=C23)CC1	REAL300004542080	0	53	0.0	-77.61	403.84	10.52	-67.09
CC(C)[C@]1(C(=O)N2CCC(OCC[NH+](C)C)CC2)C[C@H]1C(=O)[O-]	REAL300004542081	0	53	0.0	-74.01	389.58	8.51	-65.50
CC1=CC(C(=O)[O-])=CC=C1CC(=O)N1CCC(OCC[NH+](C)C)CC1	REAL300004542082	0	53	0.0	-86.82	405.27	9.92	-76.90
C[NH+](C)CCOC1CCN(C(=O)CC2=CC(C(=O)[O-])=CS2)CC1	REAL300004542083	0	47	0.0	-83.05	380.07	8.58	-74.47
C[NH+](C)CCOC1CCN(C(=O)CC2=CC=C(C(=O)[O-])C(F)=C2)CC1	REAL300004542084	0	50	0.0	-88.21	393.10	9.48	-78.73
C[NH+](C)CCOC1CCN(C(=O)[C@H]2[C@@H](C(=O)[O-])C2(C)C)CC1	REAL300004542085	0	50	0.0	-76.45	369.78	8.28	-68.17
C[NH+](C)CCOC1CCN(C(=O)C2=C3CCCCC3=C(C(=O)[O-])S2)CC1	REAL300004542086	0	54	0.0	-69.03	412.64	9.97	-59.06
C[NH+](C)CCOC1CCN(C(=O)C23CCC(C(=O)[O-])(CC2)CC3)CC1	REAL300004542087	0	57	0.0	-75.31	398.82	9.09	-66.22
O=C([O-])C1=CC=C(C(=O)NCC2=CC=[NH+]C(N3CCCCCC3)=C2)C=C1	REAL300004542088	1	49	0.0	-70.17	377.86	8.51	-61.66
O=C([O-])COC1=CC=CC(C(=O)NCC2=CC=[NH+]C(N3CCCCCC3)=C2)=C1	REAL300004542089	1	53	0.0	-77.62	408.95	8.78	-68.84
O=C([O-])C1=CC=CC(C(=O)NCC2=CC=[NH+]C(N3CCCCCC3)=C2)=C1	REAL300004542090	1	49	0.0	-80.49	377.87	8.50	-71.99
O=C([O-])C1=CC=C(C(=O)NCC2=CC=[NH+]C(N3CCCCCC3)=C2)S1	REAL300004542091	1	46	0.0	-62.21	372.16	7.66	-54.55
O=C([O-])C1=CC=CC(C(=O)NCC2=CC=[NH+]C(N3CCCCCC3)=C2)=N1	REAL300004542092	1	48	0.0	-54.84	376.02	6.78	-48.06
O=C([O-])C1=CC=C(CCC(=O)NCC2=CC=[NH+]C(N3CCCCCC3)=C2)C=C1	REAL300004542093	1	55	0.0	-74.72	423.93	9.99	-64.73
O=C([O-])C1=CC(C(=O)NCC2=CC=[NH+]C(N3CCCCCC3)=C2)=CC=N1	REAL300004542094	1	48	0.0	-82.73	373.95	6.74	-75.99
O=C(C=CC1=CC=C(C(=O)[O-])C=C1)NCC1=CC=[NH+]C(N2CCCCCC2)=C1	REAL300004542095	1	53	0.0	-74.54	412.38	9.69	-64.85
O=C([O-])C1=CC(C(=O)NCC2=CC=[NH+]C(N3CCCCCC3)=C2)=CC([N+](=O)[O-])=C1	REAL300004542096	1	51	0.0	-71.19	406.03	9.16	-62.03
O=C([O-])C1=CC(C(=O)NCC2=CC=[NH+]C(N3CCCCCC3)=C2)=CC([N+](=O)[O-])=C1	REAL300004542097	1	51	0.0	-71.19	406.03	9.16	-62.03
O=C([O-])C1=CC=C(C(=O)NCC2=CC=[NH+]C(N3CCCCCC3)=C2)O1	REAL300004542098	1	46	0.0	-56.69	364.30	6.89	-49.80
O=C([O-])C1=CC=CC=C1CCC(=O)NCC1=CC=[NH+]C(N2CCCCCC2)=C1	REAL300004542099	1	55	0.0	-64.75	415.23	9.73	-55.02
O=C([O-])C1=CC(CC(=O)NCC2=CC=[NH+]C(N3CCCCCC3)=C2)=CC=C1	REAL300004542100	1	52	0.0	-78.92	402.53	9.18	-69.74
O=C([O-])C1(C(=O)NCC2=CC=[NH+]C(N3CCCCCC3)=C2)CC1	REAL300004542101	1	46	0.0	-46.47	348.47	7.06	-39.41
O=C([O-])C1(C(=O)NCC2=CC=[NH+]C(N3CCCCCC3)=C2)CC1	REAL300004542102	1	46	0.0	-46.47	348.47	7.06	-39.41
O=C([O-])C1CCCC(C(=O)NCC2=CC=[NH+]C(N3CCCCCC3)=C2)C1	REAL300004542103	1	55	0.0	-79.43	397.45	8.58	-70.85
O=C([O-])C1=CC=C(C(=O)NCC2=CC=[NH+]C(N3CCCCCC3)=C2)C=N1	REAL300004542104	1	48	0.0	-69.64	373.74	6.73	-62.91
O=C([O-])C1=CC=C(C(=O)NCC2=CC=[NH+]C(N3CCCCCC3)=C2)N=C1	REAL300004542105	1	48	0.0	-59.79	375.27	6.77	-53.02
CC(C)(CC(=O)[O-])CC(=O)NCC1=CC=[NH+]C(N2CCCCCC2)=C1	REAL300004542106	1	54	0.0	-69.20	387.02	7.93	-61.27
O=C([O-])C1=CC=C(C(=O)NCC2=CC=[NH+]C(N3CCCCCC3)=C2)C(F)=C1	REAL300004542107	1	49	0.0	-70.58	382.39	8.58	-62.00
O=C([O-])C1=CN=C(C(=O)NCC2=CC=[NH+]C(N3CCCCCC3)=C2)C=N1	REAL300004542108	1	47	0.0	-62.54	370.85	4.91	-57.63
O=C([O-])[C@H]1CC[C@H](C(=O)NCC2=CC=[NH+]C(N3CCCCCC3)=C2)CC1	REAL300004542109	1	55	0.0	-69.16	402.71	8.72	-60.44
O=C([O-])C1CCC(C(=O)NCC2=CC=[NH+]C(N3CCCCCC3)=C2)CC1	REAL300004542110	1	55	0.0	-72.26	396.14	8.56	-63.70
O=C([O-])C1=CC=C(CC(=O)NCC2=CC=[NH+]C(N3CCCCCC3)=C2)C=C1	REAL300004542111	1	52	0.0	-82.19	402.53	9.19	-73.00
O=C([O-])C1=CN(CC(=O)NCC2=CC=[NH+]C(N3CCCCCC3)=C2)N=N1	REAL300004542112	1	48	0.0	-83.41	379.68	5.16	-78.25
CC1=NC(C(=O)NCC2=CC=[NH+]C(N3CCCCCC3)=C2)=CC=C1C(=O)[O-]	REAL300004542113	1	51	0.0	-60.01	391.64	7.28	-52.73
O=C([O-])C1=CC=C(C(=O)NCC2=CC=[NH+]C(N3CCCCCC3)=C2)C=C1	REAL300004542114	1	49	0.0	-70.17	377.86	8.51	-61.66
O=C([O-])[C@@H]1CC[C@H](C(=O)NCC2=CC=[NH+]C(N3CCCCCC3)=C2)C1	REAL300004542115	1	52	0.0	-74.99	385.21	8.11	-66.88
O=C([O-])CC1=CC=CC(C(=O)NCC2=CC=[NH+]C(N3CCCCCC3)=C2)=C1	REAL300004542116	1	52	0.0	-73.42	400.05	9.27	-64.15
O=C([O-])CC1=C(C(=O)NCC2=CC=[NH+]C(N3CCCCCC3)=C2)C=CO1	REAL300004542117	1	49	0.0	-71.77	380.36	7.41	-64.36
CC1=COC(CC(=O)[O-])=C1C(=O)NCC1=CC=[NH+]C(N2CCCCCC2)=C1	REAL300004542118	1	52	0.0	-71.32	407.21	8.04	-63.28
O=C([O-])C1=CC=NC(C(=O)NCC2=CC=[NH+]C(N3CCCCCC3)=C2)=C1	REAL300004542119	1	48	0.0	-68.12	375.51	6.79	-61.33
O=C([O-])C12CC(C(=O)NCC3=CC=[NH+]C(N4CCCCCC4)=C3)(C1)C2	REAL300004542120	1	50	0.0	-67.63	381.11	8.08	-59.55
O=C([O-])C1(C(=O)NCC2=CC=[NH+]C(N3CCCCCC3)=C2)CCC1	REAL300004542121	1	49	0.0	-51.23	364.66	7.49	-43.74
CC(C)(C(=O)[O-])C(=O)NCC1=CC=[NH+]C(N2CCCCCC2)=C1	REAL300004542122	1	48	0.0	-72.41	357.62	7.76	-64.65
O=C([O-])C1CCC(CC(=O)NCC2=CC=[NH+]C(N3CCCCCC3)=C2)CC1	REAL300004542123	1	58	0.0	-76.60	422.67	9.44	-67.16
O=C([O-])C12CCC(C(=O)NCC3=CC=[NH+]C(N4CCCCCC4)=C3)(CC1)C2	REAL300004542124	1	56	0.0	-78.46	411.88	8.90	-69.56
O=C([O-])C12CCC(C(=O)NCC3=CC=[NH+]C(N4CCCCCC4)=C3)(CC1)CC2	REAL300004542125	1	59	0.0	-71.78	421.45	9.40	-62.38
CC(C)(CC(=O)[O-])CC(=O)NCC1=CC=[NH+]C(N2CCCCCC2)=C1	REAL300004542126	1	54	0.0	-69.20	387.02	7.93	-61.27
O=C([O-])CCCC(=O)NCC1=CC=[NH+]C(N2CCCCCC2)=C1	REAL300004542127	1	48	0.0	-72.25	364.67	7.11	-65.14
CC(CC(=O)[O-])CC(=O)NCC1=CC=[NH+]C(N2CCCCCC2)=C1	REAL300004542128	1	51	0.0	-71.15	377.27	7.56	-63.59
O=C([O-])C1=C2N=CC=C(C(=O)NCC3=CC=[NH+]C(N4CCCCCC4)=C3)N2N=C1	REAL300004542129	1	51	0.0	-69.59	399.77	7.81	-61.78
O=C([O-])C1=CC(C(=O)NCC2=CC=[NH+]C(N3CCCCCC3)=C2)=NO1	REAL300004542130	1	45	0.0	-58.30	358.74	6.07	-52.23
O=C([O-])C1(C(=O)NCC2=CC=[NH+]C(N3CCCCCC3)=C2)CCCC1	REAL300004542131	1	52	0.0	-54.45	382.02	8.18	-46.27
CC1=C(C(=O)NCC2=CC=[NH+]C(N3CCCCCC3)=C2)C=C(C(=O)[O-])O1	REAL300004542132	1	49	0.0	-61.65	381.00	7.66	-53.99
CC1=C(C(=O)[O-])OC(C(=O)NCC2=CC=[NH+]C(N3CCCCCC3)=C2)=C1	REAL300004542133	1	49	0.0	-56.92	382.22	7.47	-49.45
O=C([O-])C1=CN(CC(=O)NCC2=CC=[NH+]C(N3CCCCCC3)=C2)N=C1	REAL300004542134	1	49	0.0	-79.29	384.65	6.65	-72.64
O=C([O-])C=CC1=CC=C(C(=O)NCC2=CC=[NH+]C(N3CCCCCC3)=C2)O1	REAL300004542135	1	50	0.0	-60.48	397.46	8.09	-52.39
O=C([O-])C1(C(=O)NCC2=CC=[NH+]C(N3CCCCCC3)=C2)CC2(CCC2)C1	REAL300004542136	1	56	0.0	-50.84	409.02	9.20	-41.64
O=C([O-])COC1=CC=C(C(=O)NCC2=CC=[NH+]C(N3CCCCCC3)=C2)C=C1	REAL300004542137	1	53	0.0	-70.25	408.87	8.79	-61.46
O=C([O-])CSCCC(=O)NCC1=CC=[NH+]C(N2CCCCCC2)=C1	REAL300004542138	1	49	0.0	-67.55	387.69	7.70	-59.85
O=C([O-])C1=CC=C(C(=O)NCC2=CC=[NH+]C(N3CCCCCC3)=C2)N=C1	REAL300004542139	1	48	0.0	-59.79	375.27	6.77	-53.02
O=C([O-])COCC(=O)NCC1=CC=[NH+]C(N2CCCCCC2)=C1	REAL300004542140	1	46	0.0	-74.28	356.79	6.36	-67.92
CN1N=C(C(=O)[O-])C=C1C(=O)NCC1=CC=[NH+]C(N2CCCCCC2)=C1	REAL300004542141	1	49	0.0	-66.91	380.44	6.17	-60.74
C[C@@H]1C[C@H](C(=O)NCC2=CC=[NH+]C(N3CCCCCC3)=C2)O[C@H]1C(=O)[O-]	REAL300004542142	1	53	0.0	-76.06	400.24	8.02	-68.04
CC(C)(CCC(=O)[O-])C(=O)NCC1=CC=[NH+]C(N2CCCCCC2)=C1	REAL300004542143	1	54	0.0	-74.54	395.83	8.05	-66.49
O=C([O-])CC1=CC=C(C(=O)NCC2=CC=[NH+]C(N3CCCCCC3)=C2)C=C1	REAL300004542144	1	52	0.0	-66.92	400.05	9.28	-57.64
O=C([O-])C=CC1=CC=C(C(=O)NCC2=CC=[NH+]C(N3CCCCCC3)=C2)C=C1	REAL300004542145	1	53	0.0	-71.84	409.94	9.80	-62.04
O=C(C=CC1=CC(C(=O)[O-])=CO1)NCC1=CC=[NH+]C(N2CCCCCC2)=C1	REAL300004542146	1	50	0.0	-70.94	396.94	7.94	-63.00
O=C([O-])CCC1=CC=CC=C1C(=O)NCC1=CC=[NH+]C(N2CCCCCC2)=C1	REAL300004542147	1	55	0.0	-75.92	412.52	10.01	-65.91
O=C([O-])C1=C(COCC(=O)NCC2=CC=[NH+]C(N3CCCCCC3)=C2)OC=N1	REAL300004542148	1	52	0.0	-79.01	410.63	4.25	-74.76
O=C(C=CC1=CC=C(C(=O)[O-])O1)NCC1=CC=[NH+]C(N2CCCCCC2)=C1	REAL300004542149	1	50	0.0	-65.68	398.47	8.31	-57.37
O=C([O-])[C@@H]1CC[C@H](C(=O)NCC2=CC=[NH+]C(N3CCCCCC3)=C2)C1	REAL300004542150	1	52	0.0	-74.99	385.21	8.11	-66.88
CC1=CC=C(C(=O)NCC2=CC=[NH+]C(N3CCCCCC3)=C2)C=C1C(=O)[O-]	REAL300004542151	1	52	0.0	-79.82	393.80	9.05	-70.77
O=C([O-])C1=CN=CC(C(=O)NCC2=CC=[NH+]C(N3CCCCCC3)=C2)=C1	REAL300004542152	1	48	0.0	-72.20	373.03	6.72	-65.48
CC1=NC=C(C(=O)[O-])C=C1C(=O)NCC1=CC=[NH+]C(N2CCCCCC2)=C1	REAL300004542153	1	51	0.0	-55.52	388.54	7.36	-48.16
O=C([O-])C1=NN(CC(=O)NCC2=CC=[NH+]C(N3CCCCCC3)=C2)C=C1	REAL300004542154	1	49	0.0	-90.51	383.94	6.67	-83.84
O=C([O-])C1=NN(CCCC(=O)NCC2=CC=[NH+]C(N3CCCCCC3)=C2)C=C1	REAL300004542155	1	55	0.0	-90.23	427.55	8.04	-82.19
O=C([O-])[C@@H]1CC[C@@H]1C(=O)NCC1=CC=[NH+]C(N2CCCCCC2)=C1	REAL300004542156	1	49	0.0	-52.36	365.67	7.32	-45.04
O=C([O-])CC[C@@H]1CC[C@H](C(=O)NCC2=CC=[NH+]C(N3CCCCCC3)=C2)O1	REAL300004542157	1	56	0.0	-78.02	421.46	8.42	-69.60
O=C(CC[C@@H]1C[C@H](C(=O)[O-])CO1)NCC1=CC=[NH+]C(N2CCCCCC2)=C1	REAL300004542158	1	56	0.0	-70.02	420.69	7.30	-62.72
O=C([O-])[C@@H]1CC[C@@H]1C(=O)NCC1=CC=[NH+]C(N2CCCCCC2)=C1	REAL300004542159	1	49	0.0	-52.36	365.67	7.32	-45.04
O=C([O-])[C@@H]1C[C@@H]1C(=O)NCC1=CC=[NH+]C(N2CCCCCC2)=C1	REAL300004542160	1	46	0.0	-73.58	352.45	7.84	-65.74
CC1=C(C(=O)NCC2=CC=[NH+]C(N3CCCCCC3)=C2)OC(C(=O)[O-])=C1	REAL300004542161	1	49	0.0	-56.93	382.11	7.58	-49.35
O=C([O-])[C@H]1C2C=CC(CC2)[C@H]1C(=O)NCC1=CC=[NH+]C(N2CCCCCC2)=C1	REAL300004542162	1	57	0.0	-48.26	407.71	9.79	-38.47
CCC(C(=O)[O-])C(=O)NCC1=CC=[NH+]C(N2CCCCCC2)=C1	REAL300004542163	1	48	0.0	-53.49	362.65	6.95	-46.54
CC(C)C(C(=O)[O-])C(=O)NCC1=CC=[NH+]C(N2CCCCCC2)=C1	REAL300004542164	1	51	0.0	-51.38	378.73	7.51	-43.87
O=C([O-])[C@@H]1CCCC[C@@H]1C(=O)NCC1=CC=[NH+]C(N2CCCCCC2)=C1	REAL300004542165	1	55	0.0	-71.71	391.30	9.27	-62.44
O=C([O-])C1CCC[N@H+](CC(=O)NCC2=CC=NC(N3CCCCCC3)=C2)C1	REAL300004542166	0	57	0.0	-50.11	418.67	8.50	-41.61
O=C([O-])C1CCC[N@@H+](CC(=O)NCC2=CC=NC(N3CCCCCC3)=C2)C1	REAL300004542166	1	57	0.0	-47.88	412.49	8.48	-39.40
O=C([O-])[C@@H]1C[C@H]1C(=O)NCC1=CC=[NH+]C(N2CCCCCC2)=C1	REAL300004542167	1	46	0.0	-65.50	354.28	7.03	-58.47
O=C([O-])C1(C(=O)NCC2=CC=[NH+]C(N3CCCCCC3)=C2)CC1C1=CC=CC=C1	REAL300004542168	1	56	0.0	-45.14	417.79	10.33	-34.81
O=C([O-])C1CC12CC(C(=O)NCC1=CC=[NH+]C(N3CCCCCC3)=C1)C2	REAL300004542169	1	53	0.0	-70.65	398.94	8.84	-61.81
O=C([O-])[C@H]1C[C@@H](C(=O)NCC2=CC=[NH+]C(N3CCCCCC3)=C2)C1	REAL300004542170	1	49	0.0	-71.24	370.01	7.50	-63.74
CC(C)[C@@]1(C(=O)[O-])C[C@@H]1C(=O)NCC1=CC=[NH+]C(N2CCCCCC2)=C1	REAL300004542171	1	55	0.0	-76.82	407.62	9.70	-67.12
CC1=CC=C(C(=O)[O-])C=C1C(=O)NCC1=CC=[NH+]C(N2CCCCCC2)=C1	REAL300004542172	1	52	0.0	-56.58	393.81	9.18	-47.40
CC1(C(=O)[O-])CC(C(=O)NCC2=CC=[NH+]C(N3CCCCCC3)=C2)C1	REAL300004542173	1	52	0.0	-61.62	387.03	7.91	-53.71
O=C([O-])C1=C(C(=O)NCC2=CC=[NH+]C(N3CCCCCC3)=C2)C=CS1	REAL300004542174	1	46	0.0	-74.47	366.71	8.32	-66.15
O=C([O-])C1=NNC(C(=O)NCC2=CC=[NH+]C(N3CCCCCC3)=C2)=C1	REAL300004542175	1	46	0.0	-74.41	361.73	4.92	-69.49
CC1=C(C(=O)[O-])C=NC=C1C(=O)NCC1=CC=[NH+]C(N2CCCCCC2)=C1	REAL300004542176	1	51	0.0	-70.20	382.56	7.27	-62.93
CCCC(C(=O)[O-])C(=O)NCC1=CC=[NH+]C(N2CCCCCC2)=C1	REAL300004542177	1	51	0.0	-51.00	378.25	7.94	-43.06
CC1=CC(C(=O)[O-])=CC=C1C(=O)NCC1=CC=[NH+]C(N2CCCCCC2)=C1	REAL300004542178	1	52	0.0	-70.21	393.80	9.19	-61.02
O=C([O-])C1=CC=C(C(=O)NCC2=CC=[NH+]C(N3CCCCCC3)=C2)C(Cl)=C1	REAL300004542179	1	49	0.0	-69.07	390.35	9.00	-60.07
O=C([O-])C1CC2(C1)CC(C(=O)NCC1=CC=[NH+]C(N3CCCCCC3)=C1)C2	REAL300004542180	1	56	0.0	-72.44	418.81	9.36	-63.08
COC1=CC(C(=O)[O-])=NC(C(=O)NCC2=CC=[NH+]C(N3CCCCCC3)=C2)=C1	REAL300004542181	1	52	0.0	-53.18	405.72	6.10	-47.08
CN1C(C(=O)[O-])=CC=C1C(=O)NCC1=CC=[NH+]C(N2CCCCCC2)=C1	REAL300004542182	1	50	0.0	-70.15	380.55	7.71	-62.44
O=C([O-])C1(C(=O)NCC2=CC=[NH+]C(N3CCCCCC3)=C2)CC=CC1	REAL300004542183	1	50	0.0	-53.61	374.33	8.03	-45.58
O=C([O-])CCC1=CC=C(C(=O)NCC2=CC=[NH+]C(N3CCCCCC3)=C2)C=C1	REAL300004542184	1	55	0.0	-69.49	421.45	10.08	-59.41
CC1=NNC(C(=O)NCC2=CC=[NH+]C(N3CCCCCC3)=C2)=C1C(=O)[O-]	REAL300004542185	1	49	0.0	-72.73	373.42	6.32	-66.41
O=C([O-])CC1(CC(=O)NCC2=CC=[NH+]C(N3CCCCCC3)=C2)CC1	REAL300004542186	1	52	0.0	-62.67	389.82	8.24	-54.43
O=C([O-])C1C(F)(F)C12CC(C(=O)NCC1=CC=[NH+]C(N3CCCCCC3)=C1)C2	REAL300004542187	1	53	0.0	-69.42	411.94	9.00	-60.42
O=C([O-])C1=NC(C(=O)NCC2=CC=[NH+]C(N3CCCCCC3)=C2)=CS1	REAL300004542188	1	45	0.0	-53.15	367.54	5.63	-47.52
COC(C(=O)[O-])C(=O)NCC1=CC=[NH+]C(N2CCCCCC2)=C1	REAL300004542189	1	46	0.0	-52.61	353.23	6.24	-46.37
C[C@]1(C(=O)NCC2=CC=[NH+]C(N3CCCCCC3)=C2)C[C@H]1C(=O)[O-]	REAL300004542190	1	49	0.0	-69.42	373.41	7.45	-61.97
CC1=C(C(=O)NCC2=CC=[NH+]C(N3CCCCCC3)=C2)C=C(C(=O)[O-])S1	REAL300004542191	1	49	0.0	-58.12	387.12	8.34	-49.78
CC1=C(C(=O)[O-])C=CC(F)=C1C(=O)NCC1=CC=[NH+]C(N2CCCCCC2)=C1	REAL300004542192	1	52	0.0	-61.70	405.93	8.90	-52.80
O=C([O-])C1=NC=CC=C1CCC(=O)NCC1=CC=[NH+]C(N2CCCCCC2)=C1	REAL300004542193	1	54	0.0	-71.69	411.40	7.98	-63.71
O=C([O-])C12CC(C(=O)NCC3=CC=[NH+]C(N4CCCCCC4)=C3)(C1)OC2	REAL300004542194	1	51	0.0	-63.31	387.83	6.09	-57.22
CC(C(=O)[O-])C(=O)NCC1=CC=[NH+]C(N2CCCCCC2)=C1	REAL300004542195	1	45	0.0	-70.09	338.87	7.14	-62.95
O=C(/C=C/C1=CC=C(C(=O)[O-])C=C1)NCC1=CC=[NH+]C(N2CCCCCC2)=C1	REAL300004542196	1	53	0.0	-74.52	412.39	9.69	-64.83
CC1CC1(C(=O)[O-])C(=O)NCC1=CC=[NH+]C(N2CCCCCC2)=C1	REAL300004542197	1	49	0.0	-46.38	364.35	7.78	-38.60
O=C([O-])C1(C(=O)NCC2=CC=[NH+]C(N3CCCCCC3)=C2)CC2(CCC2)C1	REAL300004542198	1	56	0.0	-50.84	409.02	9.20	-41.64
CN1N=CC(C(=O)[O-])=C1C(=O)NCC1=CC=[NH+]C(N2CCCCCC2)=C1	REAL300004542199	1	49	0.0	-68.25	384.16	5.94	-62.31
O=C([O-])C1=CSC2=C1NC(C(=O)NCC1=CC=[NH+]C(N3CCCCCC3)=C1)=C2	REAL300004542200	1	50	0.0	-59.25	403.04	7.50	-51.75
O=C([O-])C1=CC2=C(C=C(C(=O)NCC3=CC=[NH+]C(N4CCCCCC4)=C3)N2)S1	REAL300004542201	1	50	0.0	-71.56	403.22	7.64	-63.92
O=C([O-])C1=COC2=C1NC(C(=O)NCC1=CC=[NH+]C(N3CCCCCC3)=C1)=C2	REAL300004542202	1	50	0.0	-61.22	394.43	6.65	-54.57
CC1=C(C(=O)[O-])C=CC=C1C(=O)NCC1=CC=[NH+]C(N2CCCCCC2)=C1	REAL300004542203	1	52	0.0	-77.59	388.14	9.06	-68.53
O=C([O-])C1=CC=C(C=CC(=O)NCC2=CC=[NH+]C(N3CCCCCC3)=C2)C=N1	REAL300004542204	1	52	0.0	-75.66	408.21	7.92	-67.74
C=C1CCC1(C(=O)[O-])C(=O)NCC1=CC=[NH+]C(N2CCCCCC2)=C1	REAL300004542205	1	50	0.0	-48.98	376.89	8.05	-40.93
O=C([O-])C1=CSC(C(=O)NCC2=CC=[NH+]C(N3CCCCCC3)=C2)=C1	REAL300004542206	1	46	0.0	-74.92	371.09	7.51	-67.41
O=C([O-])[C@H]1[C@@H]2CC[C@@H](O2)[C@H]1C(=O)NCC1=CC=[NH+]C(N2CCCCCC2)=C1	REAL300004542207	1	54	0.0	-61.96	397.80	7.11	-54.85
CC(C)[C@]1(C(=O)NCC2=CC=[NH+]C(N3CCCCCC3)=C2)C[C@H]1C(=O)[O-]	REAL300004542208	1	55	0.0	-72.19	405.34	8.66	-63.53
CC1=CC(C(=O)[O-])=CC=C1CC(=O)NCC1=CC=[NH+]C(N2CCCCCC2)=C1	REAL300004542209	1	55	0.0	-83.70	419.25	9.65	-74.05
O=C([O-])C1=CSC(CC(=O)NCC2=CC=[NH+]C(N3CCCCCC3)=C2)=C1	REAL300004542210	1	49	0.0	-78.32	394.13	8.32	-70.00
O=C([O-])C1=CC=C(CC(=O)NCC2=CC=[NH+]C(N3CCCCCC3)=C2)C=C1F	REAL300004542211	1	52	0.0	-85.13	407.12	9.22	-75.91
CC1(C)[C@H](C(=O)[O-])[C@@H]1C(=O)NCC1=CC=[NH+]C(N2CCCCCC2)=C1	REAL300004542212	1	52	0.0	-62.15	384.58	8.04	-54.11
O=C([O-])C12CCC(C(=O)NCC3=CC=[NH+]C(N4CCCCCC4)=C3)(CC1)CC2	REAL300004542213	1	59	0.0	-71.78	421.45	9.40	-62.38
O=C([O-])C1CCC[N@H+](CC(=O)NC2CCCN(C3=CC=CC=C3Cl)C2)C1	REAL300004542290	0	52	0.0	-51.20	401.48	9.03	-42.17
O=C([O-])C1CCC[N@@H+](CC(=O)NC2CCCN(C3=CC=CC=C3Cl)C2)C1	REAL300004542290	1	52	0.0	-51.27	401.44	9.03	-42.24
O=C([O-])C1CCC[N@H+](CC(=O)NCCC2=NC(C3=CC=CC=N3)=CS2)C1	REAL300004542414	0	48	0.0	-55.50	398.53	7.31	-48.19
O=C([O-])C1CCC[N@@H+](CC(=O)NCCC2=NC(C3=CC=CC=N3)=CS2)C1	REAL300004542414	1	48	0.0	-54.75	392.32	7.29	-47.46
CC1=CC=CN2C=C(CNC(=O)C[N@@H+]3CCCC(C(=O)[O-])C3)N=C12	REAL300004542564	0	46	0.0	-49.68	358.93	8.49	-41.19
CC1=CC=CN2C=C(CNC(=O)C[N@H+]3CCCC(C(=O)[O-])C3)N=C12	REAL300004542564	1	46	0.0	-52.48	364.90	8.51	-43.97
CC1=CC=CC2=NC(CNC(=O)C[N@@H+]3CCCC(C(=O)[O-])C3)=CN21	REAL300004542683	0	46	0.0	-49.49	357.49	8.37	-41.12
CC1=CC=CC2=NC(CNC(=O)C[N@H+]3CCCC(C(=O)[O-])C3)=CN21	REAL300004542683	1	46	0.0	-52.31	363.68	8.39	-43.92
O=C([O-])C1CCC[N@H+](CC(=O)NC2CCN(C3=CC=CC=C3OC(F)F)C2)C1	REAL300004542792	0	53	0.0	-53.39	406.22	7.09	-46.30
O=C([O-])C1CCC[N@@H+](CC(=O)NC2CCN(C3=CC=CC=C3OC(F)F)C2)C1	REAL300004542792	1	53	0.0	-50.96	403.81	6.65	-44.31
CC(C1=CC=CC(O)=C1)N(C)C(=O)C[N@@H+]1CCCC(C(=O)[O-])C1	REAL300004542881	0	47	0.0	-46.24	350.34	7.16	-39.08
CC(C1=CC=CC(O)=C1)N(C)C(=O)C[N@H+]1CCCC(C(=O)[O-])C1	REAL300004542881	1	47	0.0	-46.51	346.34	6.35	-40.16
CC1(C)C[N@@H+](C2(CNC(=O)C3=CC=C(C(=O)[O-])C=C3)CCCCC2)CCO1	REAL300004542915	0	57	0.0	-71.73	399.85	8.95	-62.78
CC1(C)C[N@H+](C2(CNC(=O)C3=CC=C(C(=O)[O-])C=C3)CCCCC2)CCO1	REAL300004542915	1	57	0.0	-74.03	396.45	9.77	-64.26
CC1(C)C[N@@H+](C2(CNC(=O)C3=CC=CC(C(=O)[O-])=C3)CCCCC2)CCO1	REAL300004542916	0	57	0.0	-82.42	399.86	8.95	-73.47
CC1(C)C[N@H+](C2(CNC(=O)C3=CC=CC(C(=O)[O-])=C3)CCCCC2)CCO1	REAL300004542916	1	57	0.0	-83.33	399.52	8.93	-74.40
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CC1(C)C[N@H+](C2(CNC(=O)C3=CC=CC(C(=O)[O-])=N3)CCCCC2)CCO1	REAL300004542918	1	56	0.0	-52.48	397.63	7.22	-45.26
CC1(C)C[N@@H+](C2(CNC(=O)C3=CC=NC(C(=O)[O-])=C3)CCCCC2)CCO1	REAL300004542919	0	56	0.0	-85.01	395.94	7.19	-77.82
CC1(C)C[N@H+](C2(CNC(=O)C3=CC=NC(C(=O)[O-])=C3)CCCCC2)CCO1	REAL300004542919	1	56	0.0	-85.92	395.60	7.17	-78.75
CC1(C)C[N@@H+](C2(CNC(=O)C3=CC=C(C(=O)[O-])O3)CCCCC2)CCO1	REAL300004542920	0	54	0.0	-55.71	386.20	7.34	-48.37
CC1(C)C[N@H+](C2(CNC(=O)C3=CC=C(C(=O)[O-])O3)CCCCC2)CCO1	REAL300004542920	1	54	0.0	-55.96	385.95	7.34	-48.62
CC1(C)C[N@@H+](C2(CNC(=O)CC3=CC=CC(C(=O)[O-])=C3)CCCCC2)CCO1	REAL300004542921	0	60	0.0	-79.61	424.35	9.61	-70.00
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CC1(C)C[N@H+](C2(CNC(=O)C3(C(=O)[O-])CC3)CCCCC2)CCO1	REAL300004542922	1	54	0.0	-51.33	369.06	8.34	-42.99
CC1(C)C[N@@H+](C2(CNC(=O)C3(C(=O)[O-])CC3)CCCCC2)CCO1	REAL300004542923	0	54	0.0	-46.20	372.47	7.52	-38.68
CC1(C)C[N@H+](C2(CNC(=O)C3(C(=O)[O-])CC3)CCCCC2)CCO1	REAL300004542923	1	54	0.0	-51.33	369.06	8.34	-42.99
CC1(C)C[N@@H+](C2(CNC(=O)C3CCCC(C(=O)[O-])C3)CCCCC2)CCO1	REAL300004542924	0	63	0.0	-80.55	425.98	9.19	-71.36
CC1(C)C[N@H+](C2(CNC(=O)C3CCCC(C(=O)[O-])C3)CCCCC2)CCO1	REAL300004542924	1	63	0.0	-81.63	418.01	9.83	-71.80
CC1(C)C[N@@H+](C2(CNC(=O)C3=CC=C(C(=O)[O-])N=C3)CCCCC2)CCO1	REAL300004542925	0	56	0.0	-71.27	395.63	7.17	-64.10
CC1(C)C[N@H+](C2(CNC(=O)C3=CC=C(C(=O)[O-])N=C3)CCCCC2)CCO1	REAL300004542925	1	56	0.0	-71.47	395.39	7.15	-64.32
CC1(C)C[N@@H+](C2(CNC(=O)C3=CC=C(C(=O)[O-])C=N3)CCCCC2)CCO1	REAL300004542926	0	56	0.0	-59.58	397.27	7.21	-52.37
CC1(C)C[N@H+](C2(CNC(=O)C3=CC=C(C(=O)[O-])C=N3)CCCCC2)CCO1	REAL300004542926	1	56	0.0	-60.11	396.91	7.19	-52.92
CC(C)(CC(=O)[O-])CC(=O)NCC1([N@@H+]2CCOC(C)(C)C2)CCCCC1	REAL300004542927	0	62	0.0	-71.32	408.67	8.36	-62.96
CC(C)(CC(=O)[O-])CC(=O)NCC1([N@H+]2CCOC(C)(C)C2)CCCCC1	REAL300004542927	1	62	0.0	-70.85	409.02	8.38	-62.47
CC1(C)C[N@@H+](C2(CNC(=O)C3=CC=C(C(=O)[O-])C=C3F)CCCCC2)CCO1	REAL300004542928	0	57	0.0	-72.52	404.38	9.02	-63.50
CC1(C)C[N@H+](C2(CNC(=O)C3=CC=C(C(=O)[O-])C=C3F)CCCCC2)CCO1	REAL300004542928	1	57	0.0	-72.44	404.39	9.02	-63.42
CC1(C)C[N@@H+](C2(CNC(=O)C3=CN=C(C(=O)[O-])C=N3)CCCCC2)CCO1	REAL300004542929	0	55	0.0	-62.46	392.85	5.35	-57.11
CC1(C)C[N@H+](C2(CNC(=O)C3=CN=C(C(=O)[O-])C=N3)CCCCC2)CCO1	REAL300004542929	1	55	0.0	-63.17	392.50	5.35	-57.82
CC1(C)C[N@@H+](C2(CNC(=O)[C@H]3CC[C@H](C(=O)[O-])CC3)CCCCC2)CCO1	REAL300004542930	0	63	0.0	-70.96	424.66	9.15	-61.81
CC1(C)C[N@H+](C2(CNC(=O)[C@H]3CC[C@H](C(=O)[O-])CC3)CCCCC2)CCO1	REAL300004542930	1	63	0.0	-72.27	425.63	9.20	-63.07
CC1(C)C[N@@H+](C2(CNC(=O)C3CCC(C(=O)[O-])CC3)CCCCC2)CCO1	REAL300004542931	0	63	0.0	-71.87	425.98	9.19	-62.68
CC1(C)C[N@H+](C2(CNC(=O)C3CCC(C(=O)[O-])CC3)CCCCC2)CCO1	REAL300004542931	1	63	0.0	-72.31	425.64	9.17	-63.14
CC1(C)C[N@@H+](C2(CNC(=O)CC3=CC=C(C(=O)[O-])C=C3)CCCCC2)CCO1	REAL300004542932	0	60	0.0	-86.05	424.43	9.63	-76.42
CC1(C)C[N@H+](C2(CNC(=O)CC3=CC=C(C(=O)[O-])C=C3)CCCCC2)CCO1	REAL300004542932	1	60	0.0	-86.03	424.18	9.60	-76.43
CC1(C)C[N@@H+](C2(CNC(=O)CN3C=C(C(=O)[O-])N=N3)CCCCC2)CCO1	REAL300004542933	0	56	0.0	-86.06	401.52	5.59	-80.47
CC1(C)C[N@H+](C2(CNC(=O)CN3C=C(C(=O)[O-])N=N3)CCCCC2)CCO1	REAL300004542933	1	56	0.0	-88.09	398.30	6.41	-81.68
CC1=NC(C(=O)NCC2([N@@H+]3CCOC(C)(C)C3)CCCCC2)=CC=C1C(=O)[O-]	REAL300004542934	0	59	0.0	-60.40	413.18	7.71	-52.69
CC1=NC(C(=O)NCC2([N@H+]3CCOC(C)(C)C3)CCCCC2)=CC=C1C(=O)[O-]	REAL300004542934	1	59	0.0	-61.89	417.24	7.84	-54.05
CC1(C)C[N@@H+](C2(CNC(=O)C3=CC=C(C(=O)[O-])C=C3)CCCCC2)CCO1	REAL300004542935	0	57	0.0	-71.73	399.85	8.95	-62.78
CC1(C)C[N@H+](C2(CNC(=O)C3=CC=C(C(=O)[O-])C=C3)CCCCC2)CCO1	REAL300004542935	1	57	0.0	-74.03	396.45	9.77	-64.26
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CC1(C)C[N@@H+](C2(CNC(=O)C3=CC=CC(CC(=O)[O-])=C3)CCCCC2)CCO1	REAL300004542937	0	60	0.0	-74.40	422.04	9.71	-64.69
CC1(C)C[N@H+](C2(CNC(=O)C3=CC=CC(CC(=O)[O-])=C3)CCCCC2)CCO1	REAL300004542937	1	60	0.0	-74.29	422.06	9.71	-64.58
CC1(C)C[N@@H+](C2(CNC(=O)C3=C(CC(=O)[O-])OC=C3)CCCCC2)CCO1	REAL300004542938	0	57	0.0	-70.58	402.31	7.86	-62.72
CC1(C)C[N@H+](C2(CNC(=O)C3=C(CC(=O)[O-])OC=C3)CCCCC2)CCO1	REAL300004542938	1	57	0.0	-72.16	401.97	7.86	-64.30
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CC1(C)C[N@@H+](C2(CNC(=O)C3=CC(C(=O)[O-])=CC=N3)CCCCC2)CCO1	REAL300004542940	0	56	0.0	-67.84	397.45	7.23	-60.61
CC1(C)C[N@H+](C2(CNC(=O)C3=CC(C(=O)[O-])=CC=N3)CCCCC2)CCO1	REAL300004542940	1	56	0.0	-68.83	397.10	7.21	-61.62
CC1(C)C[N@@H+](C2(CNC(=O)C34CC(C(=O)[O-])(C3)C4)CCCCC2)CCO1	REAL300004542941	0	58	0.0	-69.06	403.31	8.52	-60.54
CC1(C)C[N@H+](C2(CNC(=O)C34CC(C(=O)[O-])(C3)C4)CCCCC2)CCO1	REAL300004542941	1	58	0.0	-71.50	399.88	9.32	-62.18
CC1(C)C[N@@H+](C2(CNC(=O)C3(C(=O)[O-])CCC3)CCCCC2)CCO1	REAL300004542942	0	57	0.0	-49.13	386.65	7.94	-41.19
CC1(C)C[N@H+](C2(CNC(=O)C3(C(=O)[O-])CCC3)CCCCC2)CCO1	REAL300004542942	1	57	0.0	-49.16	386.07	7.92	-41.24
CC(C)(C(=O)[O-])C(=O)NCC1([N@@H+]2CCOC(C)(C)C2)CCCCC1	REAL300004542943	0	56	0.0	-75.67	373.79	8.95	-66.72
CC(C)(C(=O)[O-])C(=O)NCC1([N@H+]2CCOC(C)(C)C2)CCCCC1	REAL300004542943	1	56	0.0	-72.82	379.55	8.15	-64.67
CC1(C)C[N@@H+](C2(CNC(=O)CC3CCC(C(=O)[O-])CC3)CCCCC2)CCO1	REAL300004542944	0	66	0.0	-64.39	436.21	9.62	-54.77
CC1(C)C[N@H+](C2(CNC(=O)CC3CCC(C(=O)[O-])CC3)CCCCC2)CCO1	REAL300004542944	1	66	0.0	-67.89	435.97	9.59	-58.30
CC1(C)C[N@@H+](C2(CNC(=O)C34CCC(C(=O)[O-])(CC3)C4)CCCCC2)CCO1	REAL300004542945	0	64	0.0	-81.64	433.88	9.33	-72.31
CC1(C)C[N@H+](C2(CNC(=O)C34CCC(C(=O)[O-])(CC3)C4)CCCCC2)CCO1	REAL300004542945	1	64	0.0	-83.40	430.00	10.14	-73.26
CC(C)(CC(=O)[O-])CC(=O)NCC1([N@@H+]2CCOC(C)(C)C2)CCCCC1	REAL300004542946	0	62	0.0	-71.32	408.67	8.36	-62.96
CC(C)(CC(=O)[O-])CC(=O)NCC1([N@H+]2CCOC(C)(C)C2)CCCCC1	REAL300004542946	1	62	0.0	-70.85	409.02	8.38	-62.47
CC1(C)C[N@@H+](C2(CNC(=O)CCCC(=O)[O-])CCCCC2)CCO1	REAL300004542947	0	56	0.0	-73.95	386.56	7.55	-66.40
CC1(C)C[N@H+](C2(CNC(=O)CCCC(=O)[O-])CCCCC2)CCO1	REAL300004542947	1	56	0.0	-73.12	386.68	7.56	-65.56
CC(CC(=O)[O-])CC(=O)NCC1([N@@H+]2CCOC(C)(C)C2)CCCCC1	REAL300004542948	0	59	0.0	-74.84	395.87	8.81	-66.03
CC(CC(=O)[O-])CC(=O)NCC1([N@H+]2CCOC(C)(C)C2)CCCCC1	REAL300004542948	1	59	0.0	-72.98	399.27	8.00	-64.98
CC1(C)C[N@@H+](C2(CNC(=O)C3=NOC(C(=O)[O-])=C3)CCCCC2)CCO1	REAL300004542949	0	53	0.0	-58.27	380.63	6.51	-51.76
CC1(C)C[N@H+](C2(CNC(=O)C3=NOC(C(=O)[O-])=C3)CCCCC2)CCO1	REAL300004542949	1	53	0.0	-58.50	380.37	6.48	-52.02
CC1(C)C[N@@H+](C2(CNC(=O)C3(C(=O)[O-])CCCC3)CCCCC2)CCO1	REAL300004542950	0	60	0.0	-53.30	404.02	8.62	-44.68
CC1(C)C[N@H+](C2(CNC(=O)C3(C(=O)[O-])CCCC3)CCCCC2)CCO1	REAL300004542950	1	60	0.0	-60.23	388.53	9.58	-50.65
CC1=C(C(=O)NCC2([N@@H+]3CCOC(C)(C)C3)CCCCC2)C=C(C(=O)[O-])O1	REAL300004542951	0	57	0.0	-61.18	404.60	8.14	-53.04
CC1=C(C(=O)NCC2([N@H+]3CCOC(C)(C)C3)CCCCC2)C=C(C(=O)[O-])O1	REAL300004542951	1	57	0.0	-61.20	403.00	8.10	-53.10
CC1=C(C(=O)[O-])OC(C(=O)NCC2([N@@H+]3CCOC(C)(C)C3)CCCCC2)=C1	REAL300004542952	0	57	0.0	-59.28	400.79	8.76	-50.52
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CC1(C)C[N@@H+](C2(CNC(=O)CN3C=C(C(=O)[O-])C=N3)CCCCC2)CCO1	REAL300004542953	0	57	0.0	-81.82	406.59	7.10	-74.72
CC1(C)C[N@H+](C2(CNC(=O)CN3C=C(C(=O)[O-])C=N3)CCCCC2)CCO1	REAL300004542953	1	57	0.0	-82.29	406.23	7.06	-75.23
CC1(C)C[N@@H+](C2(CNC(=O)C3=CC=C(C=CC(=O)[O-])O3)CCCCC2)CCO1	REAL300004542954	0	58	0.0	-60.48	419.41	8.53	-51.95
CC1(C)C[N@H+](C2(CNC(=O)C3=CC=C(C=CC(=O)[O-])O3)CCCCC2)CCO1	REAL300004542954	1	58	0.0	-63.36	416.00	9.33	-54.03
CC1(C)C[N@@H+](C2(CNC(=O)C3(C(=O)[O-])CC4(CCC4)C3)CCCCC2)CCO1	REAL300004542955	0	64	0.0	-48.22	430.76	9.65	-38.57
CC1(C)C[N@H+](C2(CNC(=O)C3(C(=O)[O-])CC4(CCC4)C3)CCCCC2)CCO1	REAL300004542955	1	64	0.0	-49.19	430.65	9.63	-39.56
CC1(C)C[N@@H+](C2(CNC(=O)CCSCC(=O)[O-])CCCCC2)CCO1	REAL300004542956	0	57	0.0	-69.67	409.59	8.14	-61.53
CC1(C)C[N@H+](C2(CNC(=O)CCSCC(=O)[O-])CCCCC2)CCO1	REAL300004542956	1	57	0.0	-69.02	409.71	8.14	-60.88
CC1(C)C[N@@H+](C2(CNC(=O)C3=CC=C(C(=O)[O-])C=N3)CCCCC2)CCO1	REAL300004542957	0	56	0.0	-59.58	397.27	7.21	-52.37
CC1(C)C[N@H+](C2(CNC(=O)C3=CC=C(C(=O)[O-])C=N3)CCCCC2)CCO1	REAL300004542957	1	56	0.0	-60.11	396.91	7.19	-52.92
CC1(C)C[N@@H+](C2(CNC(=O)COCC(=O)[O-])CCCCC2)CCO1	REAL300004542958	0	54	0.0	-74.86	378.79	6.81	-68.05
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CC(C)(CCC(=O)[O-])C(=O)NCC1([N@@H+]2CCOC(C)(C)C2)CCCCC1	REAL300004542961	0	62	0.0	-78.40	412.04	9.24	-69.16
CC(C)(CCC(=O)[O-])C(=O)NCC1([N@H+]2CCOC(C)(C)C2)CCCCC1	REAL300004542961	1	62	0.0	-76.36	417.63	8.50	-67.86
CC1(C)C[N@@H+](C2(CNC(=O)C3=CC=C(CC(=O)[O-])C=C3)CCCCC2)CCO1	REAL300004542962	0	60	0.0	-69.10	422.05	9.72	-59.38
CC1(C)C[N@H+](C2(CNC(=O)C3=CC=C(CC(=O)[O-])C=C3)CCCCC2)CCO1	REAL300004542962	1	60	0.0	-71.36	418.64	10.54	-60.82
CC1(C)C[N@@H+](C2(CNC(=O)C=CC3=CC(C(=O)[O-])=CO3)CCCCC2)CCO1	REAL300004542963	0	58	0.0	-72.68	418.93	8.39	-64.29
CC1(C)C[N@H+](C2(CNC(=O)C=CC3=CC(C(=O)[O-])=CO3)CCCCC2)CCO1	REAL300004542963	1	58	0.0	-75.08	415.53	9.22	-65.86
CC1(C)C[N@@H+](C2(CNC(=O)C=CC3=CC=C(C(=O)[O-])O3)CCCCC2)CCO1	REAL300004542964	0	58	0.0	-66.07	420.46	8.75	-57.32
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CC1(C)C[N@H+](C2(CNC(=O)[C@H]3CCCC[C@H]3C(=O)[O-])CCCCC2)CCO1	REAL300004542978	1	63	0.0	-68.90	412.89	9.69	-59.21
CC1(C)C[N@@H+](C2(CNC(=O)CN3CCCC(C(=O)[O-])C3)CCCCC2)CCO1	REAL300004542979	1	65	0.0	-74.88	440.63	7.07	-67.81
CC1(C)C[N@H+](C2(CNC(=O)CN3CCCC(C(=O)[O-])C3)CCCCC2)CCO1	REAL300004542979	1	65	0.0	-74.16	440.27	7.07	-67.09
CC1(C)C[N@@H+](C2(CNC(=O)[C@@H]3C[C@H]3C(=O)[O-])CCCCC2)CCO1	REAL300004542980	0	54	0.0	-64.77	376.23	7.48	-57.29
CC1(C)C[N@H+](C2(CNC(=O)[C@@H]3C[C@H]3C(=O)[O-])CCCCC2)CCO1	REAL300004542980	1	54	0.0	-67.19	375.88	7.42	-59.77
CC1(C)C[N@@H+](C2(CNC(=O)C3CC4(CC4C(=O)[O-])C3)CCCCC2)CCO1	REAL300004542981	0	61	0.0	-59.27	420.26	9.26	-50.01
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CC1(C)C[N@H+](C2(CNC(=O)C3CC4(CC(C(=O)[O-])C4)C3)CCCCC2)CCO1	REAL300004542991	1	64	0.0	-75.69	440.44	9.80	-65.89
CN1C(C(=O)[O-])=CC=C1C(=O)NCC1([N@@H+]2CCOC(C)(C)C2)CCCCC1	REAL300004542992	0	58	0.0	-72.41	402.11	8.13	-64.28
CN1C(C(=O)[O-])=CC=C1C(=O)NCC1([N@H+]2CCOC(C)(C)C2)CCCCC1	REAL300004542992	1	58	0.0	-64.57	391.38	8.77	-55.80
CC1(C)C[N@@H+](C2(CNC(=O)C3(C(=O)[O-])CC=CC3)CCCCC2)CCO1	REAL300004542993	0	58	0.0	-51.95	396.34	8.49	-43.46
CC1(C)C[N@H+](C2(CNC(=O)C3(C(=O)[O-])CC=CC3)CCCCC2)CCO1	REAL300004542993	1	58	0.0	-58.79	380.25	9.50	-49.29
CC1=NNC(C(=O)NCC2([N@@H+]3CCOC(C)(C)C3)CCCCC2)=C1C(=O)[O-]	REAL300004542994	0	57	0.0	-73.52	395.07	6.75	-66.77
CC1=NNC(C(=O)NCC2([N@H+]3CCOC(C)(C)C3)CCCCC2)=C1C(=O)[O-]	REAL300004542994	1	57	0.0	-72.87	395.41	6.78	-66.09
CC1(C)C[N@@H+](C2(CNC(=O)CC3(CC(=O)[O-])CC3)CCCCC2)CCO1	REAL300004542995	0	60	0.0	-59.67	411.83	8.65	-51.02
CC1(C)C[N@H+](C2(CNC(=O)CC3(CC(=O)[O-])CC3)CCCCC2)CCO1	REAL300004542995	1	60	0.0	-65.14	411.06	8.67	-56.47
CC1(C)C[N@@H+](C2(CNC(=O)C3=CSC(C(=O)[O-])=N3)CCCCC2)CCO1	REAL300004542996	0	53	0.0	-50.64	389.52	6.10	-44.54
CC1(C)C[N@H+](C2(CNC(=O)C3=CSC(C(=O)[O-])=N3)CCCCC2)CCO1	REAL300004542996	1	53	0.0	-51.23	389.17	6.07	-45.16
COC(C(=O)[O-])C(=O)NCC1([N@@H+]2CCOC(C)(C)C2)CCCCC1	REAL300004542997	0	54	0.0	-47.45	374.89	6.66	-40.79
COC(C(=O)[O-])C(=O)NCC1([N@H+]2CCOC(C)(C)C2)CCCCC1	REAL300004542997	1	54	0.0	-53.79	375.89	6.66	-47.13
C[C@]1(C(=O)NCC2([N@@H+]3CCOC(C)(C)C3)CCCCC2)C[C@H]1C(=O)[O-]	REAL300004542998	0	57	0.0	-75.12	394.88	7.89	-67.23
C[C@]1(C(=O)NCC2([N@H+]3CCOC(C)(C)C3)CCCCC2)C[C@H]1C(=O)[O-]	REAL300004542998	1	57	0.0	-73.50	393.99	8.21	-65.29
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CC1(C)C[N@@H+](C2(CNC(=O)C34CC(C(=O)[O-])(C3)CO4)CCCCC2)CCO1	REAL300004543000	0	59	0.0	-63.50	409.92	6.51	-56.99
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CC(C(=O)[O-])C(=O)NCC1([N@@H+]2CCOC(C)(C)C2)CCCCC1	REAL300004543001	0	53	0.0	-69.95	360.61	7.61	-62.34
CC(C(=O)[O-])C(=O)NCC1([N@H+]2CCOC(C)(C)C2)CCCCC1	REAL300004543001	1	53	0.0	-69.34	360.95	7.64	-61.70
CC1CC1(C(=O)[O-])C(=O)NCC1([N@@H+]2CCOC(C)(C)C2)CCCCC1	REAL300004543002	0	57	0.0	-39.41	385.97	8.05	-31.36
CC1CC1(C(=O)[O-])C(=O)NCC1([N@H+]2CCOC(C)(C)C2)CCCCC1	REAL300004543002	1	57	0.0	-39.45	386.32	8.22	-31.23
CC1(C)C[N@@H+](C2(CNC(=O)C3(C(=O)[O-])CC4(CCC4)C3)CCCCC2)CCO1	REAL300004543003	0	64	0.0	-48.22	430.76	9.65	-38.57
CC1(C)C[N@H+](C2(CNC(=O)C3(C(=O)[O-])CC4(CCC4)C3)CCCCC2)CCO1	REAL300004543003	1	64	0.0	-49.19	430.65	9.63	-39.56
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CC1(C)C[N@H+](C2(CNC(=O)[C@@H]3[C@H]4CC[C@H](O4)[C@@H]3C(=O)[O-])CCCCC2)CCO1	REAL300004543008	1	62	0.0	-67.51	419.76	7.24	-60.27
CC(C)[C@]1(C(=O)NCC2([N@@H+]3CCOC(C)(C)C3)CCCCC2)C[C@H]1C(=O)[O-]	REAL300004543009	0	63	0.0	-58.83	413.12	10.23	-48.60
CC(C)[C@]1(C(=O)NCC2([N@H+]3CCOC(C)(C)C3)CCCCC2)C[C@H]1C(=O)[O-]	REAL300004543009	1	63	0.0	-53.10	424.41	9.38	-43.72
CC1(C)C[N@@H+](C2(CNC(=O)CC3=CC(C(=O)[O-])=CS3)CCCCC2)CCO1	REAL300004543010	0	57	0.0	-82.60	416.08	8.77	-73.83
CC1(C)C[N@H+](C2(CNC(=O)CC3=CC(C(=O)[O-])=CS3)CCCCC2)CCO1	REAL300004543010	1	57	0.0	-82.41	416.09	8.77	-73.64
CC1(C)[C@H](C(=O)[O-])[C@@H]1C(=O)NCC1([N@@H+]2CCOC(C)(C)C2)CCCCC1	REAL300004543011	0	60	0.0	-67.07	406.19	8.47	-58.60
CC1(C)[C@H](C(=O)[O-])[C@@H]1C(=O)NCC1([N@H+]2CCOC(C)(C)C2)CCCCC1	REAL300004543011	1	60	0.0	-58.83	406.58	8.49	-50.34
CNC1=NC(CNC(=O)C[N@@H+]2CCCC(C(=O)[O-])C2)=CS1	REAL300004543054	0	41	0.0	-47.19	332.01	4.29	-42.90
CNC1=NC(CNC(=O)C[N@H+]2CCCC(C(=O)[O-])C2)=CS1	REAL300004543054	1	41	0.0	-49.20	338.20	4.31	-44.89
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CC1CC(N(C)C(=O)CN2C=C(C(=O)[O-])N=N2)CC[N@@H+]1CC1=CC=CC=C1	REAL300004543108	0	52	0.0	-85.48	404.61	9.17	-76.31
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CC1CC(N(C)C(=O)C2=CC=C(C(=O)[O-])C=C2)CC[N@@H+]1CC1=CC=CC=C1	REAL300004543110	0	53	0.0	-76.44	399.15	12.15	-64.29
CC1CC(N(C)C(=O)C2=CC=C(C(=O)[O-])C=C2)CC[N@H+]1CC1=CC=CC=C1	REAL300004543110	1	53	0.0	-78.29	392.01	11.83	-66.46
CC1CC(N(C)C(=O)[C@H]2CC[C@@H](C(=O)[O-])C2)CC[N@@H+]1CC1=CC=CC=C1	REAL300004543111	0	56	0.0	-79.38	406.03	11.95	-67.43
CC1CC(N(C)C(=O)[C@H]2CC[C@@H](C(=O)[O-])C2)CC[N@H+]1CC1=CC=CC=C1	REAL300004543111	1	56	0.0	-79.46	407.69	11.94	-67.52
CC1CC(N(C)C(=O)C2=CC=CC(CC(=O)[O-])=C2)CC[N@@H+]1CC1=CC=CC=C1	REAL300004543112	0	56	0.0	-81.89	414.28	12.59	-69.30
CC1CC(N(C)C(=O)C2=CC=CC(CC(=O)[O-])=C2)CC[N@H+]1CC1=CC=CC=C1	REAL300004543112	1	56	0.0	-79.19	421.79	12.93	-66.26
CC1CC(N(C)C(=O)C2=C(CC(=O)[O-])OC=C2)CC[N@@H+]1CC1=CC=CC=C1	REAL300004543113	0	53	0.0	-72.05	377.34	10.97	-61.08
CC1CC(N(C)C(=O)C2=C(CC(=O)[O-])OC=C2)CC[N@H+]1CC1=CC=CC=C1	REAL300004543113	1	53	0.0	-72.84	373.94	10.99	-61.85
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CC1CC(N(C)C(=O)C23CC(C(=O)[O-])(C2)C3)CC[N@@H+]1CC1=CC=CC=C1	REAL300004543116	0	54	0.0	-73.90	400.94	11.89	-62.01
CC1CC(N(C)C(=O)C23CC(C(=O)[O-])(C2)C3)CC[N@H+]1CC1=CC=CC=C1	REAL300004543116	1	54	0.0	-75.29	394.17	11.55	-63.74
CC1CC(N(C)C(=O)C2(C(=O)[O-])CCC2)CC[N@@H+]1CC1=CC=CC=C1	REAL300004543117	0	53	0.0	-58.98	382.17	11.10	-47.88
CC1CC(N(C)C(=O)C2(C(=O)[O-])CCC2)CC[N@H+]1CC1=CC=CC=C1	REAL300004543117	1	53	0.0	-58.04	382.12	11.10	-46.94
CC1CC(N(C)C(=O)C(C)(C)C(=O)[O-])CC[N@@H+]1CC1=CC=CC=C1	REAL300004543118	0	52	0.0	-77.30	339.43	10.71	-66.59
CC1CC(N(C)C(=O)C(C)(C)C(=O)[O-])CC[N@H+]1CC1=CC=CC=C1	REAL300004543118	1	52	0.0	-85.68	361.40	10.68	-75.00
CC1CC(N(C)C(=O)CC2CCC(C(=O)[O-])CC2)CC[N@@H+]1CC1=CC=CC=C1	REAL300004543119	0	62	0.0	-62.26	413.60	13.02	-49.24
CC1CC(N(C)C(=O)CC2CCC(C(=O)[O-])CC2)CC[N@H+]1CC1=CC=CC=C1	REAL300004543119	1	62	0.0	-70.57	432.49	12.91	-57.66
CC1CC(N(C)C(=O)C23CCC(C(=O)[O-])(CC2)C3)CC[N@@H+]1CC1=CC=CC=C1	REAL300004543120	0	60	0.0	-82.28	417.16	12.53	-69.75
CC1CC(N(C)C(=O)C23CCC(C(=O)[O-])(CC2)C3)CC[N@H+]1CC1=CC=CC=C1	REAL300004543120	1	60	0.0	-81.18	398.99	12.32	-68.86
CC1CC(N(C)C(=O)C23CCC(C(=O)[O-])(CC2)CC3)CC[N@@H+]1CC1=CC=CC=C1	REAL300004543121	0	63	0.0	-75.61	425.67	12.85	-62.76
CC1CC(N(C)C(=O)C23CCC(C(=O)[O-])(CC2)CC3)CC[N@H+]1CC1=CC=CC=C1	REAL300004543121	1	63	0.0	-76.88	406.47	12.59	-64.29
CC1CC(N(C)C(=O)CC(C)(C)CC(=O)[O-])CC[N@@H+]1CC1=CC=CC=C1	REAL300004543122	0	58	0.0	-65.09	383.59	11.79	-53.30
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CC1CC(N(C)C(=O)CCCC(=O)[O-])CC[N@H+]1CC1=CC=CC=C1	REAL300004543123	1	52	0.0	-75.87	389.54	11.15	-64.72
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CC1CC(N(C)C(=O)C2(C(=O)[O-])CCCC2)CC[N@@H+]1CC1=CC=CC=C1	REAL300004543126	0	56	0.0	-45.40	366.82	11.31	-34.09
CC1CC(N(C)C(=O)C2(C(=O)[O-])CCCC2)CC[N@H+]1CC1=CC=CC=C1	REAL300004543126	1	56	0.0	-48.35	365.29	11.29	-37.06
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CC1CC(N(C)C(=O)C2=CC=C(C=CC(=O)[O-])O2)CC[N@H+]1CC1=CC=CC=C1	REAL300004543130	1	54	0.0	-69.32	419.45	12.21	-57.11
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CC1CC1(C(=O)[O-])C(=O)N(C)C1CC[N@H+](CC2=CC=CC=C2)C(C)C1	REAL300004543188	0	53	0.0	-63.61	390.12	11.32	-52.29
CC1CC1(C(=O)[O-])C(=O)N(C)C1CC[N@@H+](CC2=CC=CC=C2)C(C)C1	REAL300004543188	1	53	0.0	-59.99	389.03	11.46	-48.53
CC1CC(N(C)C(=O)C2(C(=O)[O-])CC3(CCC3)C2)CC[N@@H+]1CC1=CC=CC=C1	REAL300004543189	0	60	0.0	-57.88	423.64	12.41	-45.47
CC1CC(N(C)C(=O)C2(C(=O)[O-])CC3(CCC3)C2)CC[N@H+]1CC1=CC=CC=C1	REAL300004543189	1	60	0.0	-45.77	414.13	12.68	-33.09
CC1CC(N(C)C(=O)C2=C(C(=O)[O-])C=NN2C)CC[N@@H+]1CC1=CC=CC=C1	REAL300004543190	0	53	0.0	-72.45	409.54	9.88	-62.57
CC1CC(N(C)C(=O)C2=C(C(=O)[O-])C=NN2C)CC[N@H+]1CC1=CC=CC=C1	REAL300004543190	1	53	0.0	-74.77	402.85	9.57	-65.20
CC1CC(N(C)C(=O)C2=CC3=C(N2)C(C(=O)[O-])=CO3)CC[N@@H+]1CC1=CC=CC=C1	REAL300004543191	0	54	0.0	-70.28	414.82	10.98	-59.30
CC1CC(N(C)C(=O)C2=CC3=C(N2)C(C(=O)[O-])=CO3)CC[N@H+]1CC1=CC=CC=C1	REAL300004543191	1	54	0.0	-71.55	408.02	10.65	-60.90
CC1=C(C(=O)[O-])C=CC=C1C(=O)N(C)C1CC[N@H+](CC2=CC=CC=C2)C(C)C1	REAL300004543192	0	56	0.0	-80.41	408.19	12.44	-67.97
CC1=C(C(=O)[O-])C=CC=C1C(=O)N(C)C1CC[N@@H+](CC2=CC=CC=C2)C(C)C1	REAL300004543192	1	56	0.0	-80.60	408.09	12.38	-68.22
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CC1CC(N(C)C(=O)C=CC2=CC=C(C(=O)[O-])N=C2)CC[N@H+]1CC1=CC=CC=C1	REAL300004543193	1	56	0.0	-81.39	425.47	11.64	-69.75
C=C1CCC1(C(=O)[O-])C(=O)N(C)C1CC[N@H+](CC2=CC=CC=C2)C(C)C1	REAL300004543194	0	54	0.0	-46.02	360.54	11.10	-34.92
C=C1CCC1(C(=O)[O-])C(=O)N(C)C1CC[N@@H+](CC2=CC=CC=C2)C(C)C1	REAL300004543194	1	54	0.0	-53.89	378.73	10.85	-43.04
CC1CC(N(C)C(=O)C2=CC(C(=O)[O-])=CS2)CC[N@@H+]1CC1=CC=CC=C1	REAL300004543195	0	50	0.0	-82.66	365.90	10.94	-71.72
CC1CC(N(C)C(=O)C2=CC(C(=O)[O-])=CS2)CC[N@H+]1CC1=CC=CC=C1	REAL300004543195	1	50	0.0	-86.90	384.30	10.75	-76.15
CC1CC(N(C)C(=O)[C@@H]2[C@H]3CC[C@H](O3)[C@@H]2C(=O)[O-])CC[N@@H+]1CC1=CC=CC=C1	REAL300004543196	0	58	0.0	-70.96	415.28	10.56	-60.40
CC1CC(N(C)C(=O)[C@@H]2[C@H]3CC[C@H](O3)[C@@H]2C(=O)[O-])CC[N@H+]1CC1=CC=CC=C1	REAL300004543196	1	58	0.0	-75.80	391.87	11.13	-64.67
CC(C)[C@]1(C(=O)N(C)C2CC[N@H+](CC3=CC=CC=C3)C(C)C2)C[C@H]1C(=O)[O-]	REAL300004543197	0	59	0.0	-63.78	425.42	12.18	-51.60
CC(C)[C@]1(C(=O)N(C)C2CC[N@@H+](CC3=CC=CC=C3)C(C)C2)C[C@H]1C(=O)[O-]	REAL300004543197	1	59	0.0	-49.95	377.74	12.11	-37.84
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CC1CC(N(C)C(=O)CC2=CC(C(=O)[O-])=CS2)CC[N@@H+]1CC1=CC=CC=C1	REAL300004543199	0	53	0.0	-82.51	392.55	12.20	-70.31
CC1CC(N(C)C(=O)CC2=CC(C(=O)[O-])=CS2)CC[N@H+]1CC1=CC=CC=C1	REAL300004543199	1	53	0.0	-75.71	392.44	12.21	-63.50
CC1CC(N(C)C(=O)CC2=CC=C(C(=O)[O-])C(F)=C2)CC[N@@H+]1CC1=CC=CC=C1	REAL300004543200	0	56	0.0	-86.48	432.00	13.26	-73.22
CC1CC(N(C)C(=O)CC2=CC=C(C(=O)[O-])C(F)=C2)CC[N@H+]1CC1=CC=CC=C1	REAL300004543200	1	56	0.0	-86.69	431.94	13.25	-73.44
CC1CC(N(C)C(=O)[C@H]2[C@@H](C(=O)[O-])C2(C)C)CC[N@@H+]1CC1=CC=CC=C1	REAL300004543201	0	56	0.0	-72.27	401.85	11.72	-60.55
CC1CC(N(C)C(=O)[C@H]2[C@@H](C(=O)[O-])C2(C)C)CC[N@H+]1CC1=CC=CC=C1	REAL300004543201	1	56	0.0	-67.99	408.57	12.06	-55.93
CC1CC(N(C)C(=O)C23CCC(C(=O)[O-])(CC2)CC3)CC[N@@H+]1CC1=CC=CC=C1	REAL300004543202	0	63	0.0	-75.61	425.67	12.85	-62.76
CC1CC(N(C)C(=O)C23CCC(C(=O)[O-])(CC2)CC3)CC[N@H+]1CC1=CC=CC=C1	REAL300004543202	1	63	0.0	-76.88	406.47	12.59	-64.29
O=C([O-])CN(CCN1CCOCC1)C(=O)C1CC[NH+](CC2=CC=CC=C2)CC1	REAL300004544115	0	59	0.0	-60.82	442.34	8.93	-51.89
O=C([O-])CN(CCN1CCOCC1)C(=O)C1CC[NH+](C2CC2)CC1	REAL300004545310	0	53	0.0	-55.66	388.03	6.43	-49.23
CC1=[NH+]C=C2CCC(C(=O)N(CCN3CCOCC3)CC(=O)[O-])CN12	REAL300004545335	1	51	0.0	-54.45	390.14	6.42	-48.03
CC(C(=O)N(CCN1CCOCC1)CC(=O)[O-])N1CC[NH+](C)CC1	REAL300004545399	1	54	0.0	-56.43	392.73	3.51	-52.92
C[N@@H+]1CCCC[C@H]1C(=O)N(CCN1CCOCC1)CC(=O)[O-]	REAL300004545432	0	49	0.0	-40.47	361.53	5.36	-35.11
C[N@H+]1CCCC[C@H]1C(=O)N(CCN1CCOCC1)CC(=O)[O-]	REAL300004545432	1	49	0.0	-49.89	354.00	5.00	-44.89
C[NH+]1CCC(C(=O)N(CCN2CCOCC2)CC(=O)[O-])CC1	REAL300004545501	0	49	0.0	-56.36	358.12	5.13	-51.23
O=C([O-])CN(CCN1CCOCC1)C(=O)C1=CN2C=[NH+]C=C2C=C1	REAL300004545525	0	44	0.0	-64.01	356.92	7.19	-56.82
C[NH+](C)CC1(C(=O)N(CCN2CCOCC2)CC(=O)[O-])CCCCC1	REAL300004545556	0	58	0.0	-62.59	386.76	6.53	-56.06
C[N@H+](CCC(=O)N(CCN1CCOCC1)CC(=O)[O-])C1CCCCC1	REAL300004545560	0	58	0.0	-49.79	420.20	7.33	-42.46
C[N@@H+](CCC(=O)N(CCN1CCOCC1)CC(=O)[O-])C1CCCCC1	REAL300004545560	1	58	0.0	-49.85	421.36	7.50	-42.35
C[NH+]1CCC(C(=O)N(CCN2CCOCC2)CC(=O)[O-])CC1	REAL300004545615	0	49	0.0	-56.36	358.12	5.13	-51.23
O=C([O-])CN(CCN1CCOCC1)C(=O)C1=CC=C(NC2=CC=[NH+]C=C2)C=C1	REAL300004545618	0	52	0.0	-61.88	408.48	6.12	-55.76
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CC1=[NH+]C=CN1CCCC(=O)N(CCN1CCOCC1)CC(=O)[O-]	REAL300004545659	1	50	0.0	-53.30	393.92	6.79	-46.51
O=C([O-])CN(CCN1CCOCC1)C(=O)CCCC[NH+]1CCOCC1	REAL300004545660	1	56	0.0	-61.36	421.19	5.49	-55.87
CC[N@H+](CC1=CC=C(C(=O)N(CCN2CCOCC2)CC(=O)[O-])C=C1)C(C)C	REAL300004545662	0	61	0.0	-66.09	437.01	8.24	-57.85
CC[N@@H+](CC1=CC=C(C(=O)N(CCN2CCOCC2)CC(=O)[O-])C=C1)C(C)C	REAL300004545662	1	61	0.0	-66.89	437.17	8.34	-58.55
O=C([O-])CN(CCN1CCOCC1)C(=O)C1CC[N@H+](CC2=CC=CC=C2)C1	REAL300004545701	0	56	0.0	-51.49	426.27	8.23	-43.26
O=C([O-])CN(CCN1CCOCC1)C(=O)C1CC[N@@H+](CC2=CC=CC=C2)C1	REAL300004545701	1	56	0.0	-50.34	417.10	8.04	-42.30
O=C([O-])CN(CCN1CCOCC1)C(=O)C1CC[NH+](C2CCSC2)CC1	REAL300004545702	0	57	0.0	-62.28	422.65	7.49	-54.79
O=C([O-])CN(CCN1CCOCC1)C(=O)CC1([NH+]2CCOCC2)CCCC1	REAL300004545726	0	60	0.0	-52.28	419.66	5.75	-46.53
CCC(C(=O)N(CCN1CCOCC1)CC(=O)[O-])[NH+](CC)CC	REAL300004545730	0	54	0.0	-43.81	376.24	6.24	-37.57
CC(C(=O)N(CCN1CCOCC1)CC(=O)[O-])[N@H+](C)CC1=CC=CC=C1	REAL300004545732	0	55	0.0	-41.21	416.18	7.82	-33.39
CC(C(=O)N(CCN1CCOCC1)CC(=O)[O-])[N@@H+](C)CC1=CC=CC=C1	REAL300004545732	1	55	0.0	-48.75	411.99	7.72	-41.03
C[NH+](C)CC1=CC=C(C(=O)N(CCN2CCOCC2)CC(=O)[O-])C=N1	REAL300004545752	0	51	0.0	-76.79	390.13	5.29	-71.50
CCC[NH+](CCC)CCCC(=O)N(CCN1CCOCC1)CC(=O)[O-]	REAL300004545757	0	60	0.0	-55.41	445.49	8.11	-47.30
C[N@@H+]1CCOC(C(=O)N(CCN2CCOCC2)CC(=O)[O-])C1	REAL300004545759	1	47	0.0	-34.08	337.94	3.42	-30.66
C[N@H+]1CCOC(C(=O)N(CCN2CCOCC2)CC(=O)[O-])C1	REAL300004545759	1	47	0.0	-48.34	347.31	3.78	-44.56
CC(C)C1=[NH+]C=CN1CC(=O)N(CCN1CCOCC1)CC(=O)[O-]	REAL300004545767	1	50	0.0	-44.37	383.37	6.39	-37.98
O=C([O-])CN(CCN1CCOCC1)C(=O)C1=CC=C(C[NH+]2CCCC2)C=C1	REAL300004545781	0	56	0.0	-67.71	422.38	8.14	-59.57
O=C([O-])CN(CCN1CCOCC1)C(=O)C1=CC=CC(C[NH+]2CCCCC2)=C1	REAL300004545786	0	59	0.0	-69.08	437.06	8.80	-60.28
C[NH+](C)CC1(C(=O)N(CCN2CCOCC2)CC(=O)[O-])CC1	REAL300004545791	0	49	0.0	-58.44	361.46	5.11	-53.33
C[NH+](C)CCCCC(=O)N(CCN1CCOCC1)CC(=O)[O-]	REAL300004545799	0	51	0.0	-60.46	388.29	6.04	-54.42
CC1=C(C(=O)N(CCN2CCOCC2)CC(=O)[O-])C=NN1C1=CC=[NH+]C=C1	REAL300004545820	1	50	0.0	-72.86	390.75	5.34	-67.52
O=C([O-])CN(CCN1CCOCC1)C(=O)C1=CC=C(C[NH+]2CCCCC2)C=C1	REAL300004545823	0	59	0.0	-67.99	439.13	8.85	-59.14
O=C([O-])CN(CCN1CCOCC1)C(=O)C1=NOC(C[NH+]2CCCC2)=C1	REAL300004545835	1	52	0.0	-68.31	402.29	6.28	-62.03
C[NH+](C)CCC1=CC=C(C(=O)N(CCN2CCOCC2)CC(=O)[O-])C=C1	REAL300004545836	0	55	0.0	-70.67	419.83	7.83	-62.84
CNC1=[NH+]C(C)=CC=C1C(=O)N(CCN1CCOCC1)CC(=O)[O-]	REAL300004545842	1	48	0.0	-46.07	375.28	4.52	-41.55
O=C([O-])CN(CCN1CCOCC1)C(=O)C1C[N@H+](CC2=CC=CC=C2)CCO1	REAL300004545843	1	57	0.0	-60.39	426.13	7.57	-52.82
O=C([O-])CN(CCN1CCOCC1)C(=O)C1C[N@@H+](CC2=CC=CC=C2)CCO1	REAL300004545843	1	57	0.0	-57.53	424.26	7.35	-50.18
CCC[N@H+](C)CC(=O)N(CCN1CCOCC1)CC(=O)[O-]	REAL300004545850	0	48	0.0	-44.73	362.18	5.26	-39.47
CCC[N@@H+](C)CC(=O)N(CCN1CCOCC1)CC(=O)[O-]	REAL300004545850	1	48	0.0	-44.91	362.17	5.26	-39.65
C[N@H+](CC(=O)N(CCN1CCOCC1)CC(=O)[O-])C1CCC1	REAL300004545864	0	49	0.0	-42.61	369.17	5.83	-36.78
C[N@@H+](CC(=O)N(CCN1CCOCC1)CC(=O)[O-])C1CCC1	REAL300004545864	1	49	0.0	-44.02	369.07	5.82	-38.20
CC(C(=O)N(CCN1CCOCC1)CC(=O)[O-])[NH+]1CCSCC1	REAL300004545885	1	50	0.0	-42.40	372.52	5.39	-37.01
C[N@H+](CC(=O)N(CCN1CCOCC1)CC(=O)[O-])CC(C)(C)C	REAL300004545891	0	54	0.0	-42.64	393.09	6.42	-36.22
C[N@@H+](CC(=O)N(CCN1CCOCC1)CC(=O)[O-])CC(C)(C)C	REAL300004545891	1	54	0.0	-44.18	392.73	6.40	-37.78
C[N@H+](CCC1=CC=CC=C1)CC(=O)N(CCN1CCOCC1)CC(=O)[O-]	REAL300004545893	0	55	0.0	-47.97	422.09	8.30	-39.67
C[N@@H+](CCC1=CC=CC=C1)CC(=O)N(CCN1CCOCC1)CC(=O)[O-]	REAL300004545893	1	55	0.0	-47.95	422.08	8.30	-39.65
COCCOCC[N@H+](C)CCC(=O)N(CCN1CCOCC1)CC(=O)[O-]	REAL300004545894	0	59	0.0	-53.35	451.08	4.53	-48.82
COCCOCC[N@@H+](C)CCC(=O)N(CCN1CCOCC1)CC(=O)[O-]	REAL300004545894	1	59	0.0	-54.74	449.96	4.37	-50.37
CC[C@@H](C(=O)N(CCN1CCOCC1)CC(=O)[O-])[NH+](C)C	REAL300004545897	0	48	0.0	-44.32	352.36	4.92	-39.40
C[N@@H+]1CCCC(O)(CC(=O)N(CCN2CCOCC2)CC(=O)[O-])C1	REAL300004545899	0	53	0.0	-49.01	383.30	4.04	-44.97
C[N@H+]1CCCC(O)(CC(=O)N(CCN2CCOCC2)CC(=O)[O-])C1	REAL300004545899	1	53	0.0	-54.83	380.69	4.15	-50.68
CCCCCC[N@H+](C)CC(=O)N(CCN1CCOCC1)CC(=O)[O-]	REAL300004545910	0	57	0.0	-45.41	426.67	7.61	-37.80
CCCCCC[N@@H+](C)CC(=O)N(CCN1CCOCC1)CC(=O)[O-]	REAL300004545910	1	57	0.0	-45.47	426.68	7.62	-37.85
O=C([O-])CN(CCN1CCOCC1)C(=O)C1=CC2=C[NH+]=CN2C=C1	REAL300004545924	1	44	0.0	-62.77	346.71	6.92	-55.85
C[N@H+](CC(=O)N(CCN1CCOCC1)CC(=O)[O-])C1CCSC1	REAL300004545935	0	50	0.0	-50.96	381.27	5.92	-45.04
C[N@@H+](CC(=O)N(CCN1CCOCC1)CC(=O)[O-])C1CCSC1	REAL300004545935	1	50	0.0	-47.67	382.23	6.10	-41.57
CC(C)[NH+]1CCN(CCC(=O)N(CCN2CCOCC2)CC(=O)[O-])CC1	REAL300004545949	0	60	0.0	-56.04	438.30	5.07	-50.97
CC(C)N1CC[NH+](CCC(=O)N(CCN2CCOCC2)CC(=O)[O-])CC1	REAL300004545949	1	60	0.0	-50.73	434.62	4.86	-45.87
CC(C)[NH+]1CCN(CCCC(=O)N(CCN2CCOCC2)CC(=O)[O-])CC1	REAL300004545950	0	63	0.0	-58.68	454.69	5.50	-53.18
CC(C)N1CC[NH+](CCCC(=O)N(CCN2CCOCC2)CC(=O)[O-])CC1	REAL300004545950	1	63	0.0	-55.46	456.11	5.66	-49.80
O=C([O-])CN(CCN1CCOCC1)C(=O)C1CCCC2CCC[N@@H+]21	REAL300004545951	0	53	0.0	-39.91	384.07	6.40	-33.51
O=C([O-])CN(CCN1CCOCC1)C(=O)C1CCCC2CCC[N@H+]21	REAL300004545951	1	53	0.0	-45.63	378.51	6.23	-39.40
C[NH+](C)CCN1C=C(C(=O)N(CCN2CCOCC2)CC(=O)[O-])C=N1	REAL300004545953	0	52	0.0	-58.82	395.66	4.75	-54.07
O=C([O-])CN(CCN1CCOCC1)C(=O)C1CCC[N@H+](CC2=CC=CN=C2)C1	REAL300004545958	0	58	0.0	-63.82	437.26	7.14	-56.68
O=C([O-])CN(CCN1CCOCC1)C(=O)C1CCC[N@@H+](CC2=CC=CN=C2)C1	REAL300004545958	1	58	0.0	-60.24	437.08	7.09	-53.15
CC(C(=O)N(CCN1CCOCC1)CC(=O)[O-])[N@@H+]1CCC2=CC=CC=C2C1	REAL300004545963	1	56	0.0	-42.87	415.47	8.15	-34.72
CC(C(=O)N(CCN1CCOCC1)CC(=O)[O-])[N@H+]1CCC2=CC=CC=C2C1	REAL300004545963	1	56	0.0	-42.24	414.95	8.13	-34.11
O=C([O-])CN(CCN1CCOCC1)C(=O)CC1CC[N@H+](CC2=CC=CC=C2)C1	REAL300004545979	0	59	0.0	-57.12	442.77	8.92	-48.20
O=C([O-])CN(CCN1CCOCC1)C(=O)CC1CC[N@@H+](CC2=CC=CC=C2)C1	REAL300004545979	1	59	0.0	-58.37	446.52	9.06	-49.31
C[NH+](C)CCN1C=CC(C(=O)N(CCN2CCOCC2)CC(=O)[O-])=N1	REAL300004545991	0	52	0.0	-61.95	402.53	5.73	-56.22
C[NH+](C)CCN1N=CC=C1C(=O)N(CCN1CCOCC1)CC(=O)[O-]	REAL300004545992	0	52	0.0	-58.84	393.66	4.91	-53.93
C[C@@H]1[C@H](C(=O)N(CCN2CCOCC2)CC(=O)[O-])CC[N@@H+]1C	REAL300004545994	0	49	0.0	-46.49	355.70	4.81	-41.68
C[C@@H]1[C@H](C(=O)N(CCN2CCOCC2)CC(=O)[O-])CC[N@H+]1C	REAL300004545994	1	49	0.0	-46.62	358.66	4.89	-41.73
CCC1=[NH+]C=CN1C(C)CC(=O)N(CCN1CCOCC1)CC(=O)[O-]	REAL300004545995	1	53	0.0	-48.04	408.91	7.11	-40.93
CC[C@@H]1[C@@H](C(=O)N(CCN2CCOCC2)CC(=O)[O-])CC[N@@H+]1C	REAL300004545998	0	52	0.0	-58.39	378.17	5.46	-52.93
CC[C@@H]1[C@@H](C(=O)N(CCN2CCOCC2)CC(=O)[O-])CC[N@H+]1C	REAL300004545998	1	52	0.0	-57.50	381.58	5.73	-51.77
C[N@@H+]1CCCC1C1=CC(C(=O)N(CCN2CCOCC2)CC(=O)[O-])=NN1	REAL300004546000	1	53	0.0	-66.71	401.85	5.10	-61.61
C[N@H+]1CCCC1C1=CC(C(=O)N(CCN2CCOCC2)CC(=O)[O-])=NN1	REAL300004546000	1	53	0.0	-67.56	401.93	5.10	-62.46
CC1C[N@H+](C)CC(C(=O)N(CCN2CCOCC2)CC(=O)[O-])O1	REAL300004546005	1	50	0.0	-63.83	378.21	4.90	-58.93
CC1C[N@@H+](C)CC(C(=O)N(CCN2CCOCC2)CC(=O)[O-])O1	REAL300004546005	1	50	0.0	-49.25	374.56	4.79	-44.46
CC1=[NH+]C=CN1CC(=O)N(CCN1CCOCC1)CC(=O)[O-]	REAL300004546012	1	44	0.0	-47.77	352.38	5.47	-42.30
CC(C[NH+]1CCOCC1)C(=O)N(CCN1CCOCC1)CC(=O)[O-]	REAL300004546014	0	53	0.0	-53.48	392.40	4.39	-49.09
CC1CC[NH+](CC(=O)N(CCN2CCOCC2)CC(=O)[O-])CC1	REAL300004546030	0	52	0.0	-43.57	385.62	6.35	-37.22
CC[N@@H+]1CCOC(C(=O)N(CCN2CCOCC2)CC(=O)[O-])C1	REAL300004546041	1	50	0.0	-47.05	371.16	4.72	-42.33
CC[N@H+]1CCOC(C(=O)N(CCN2CCOCC2)CC(=O)[O-])C1	REAL300004546041	1	50	0.0	-43.74	370.49	4.71	-39.03
O=C([O-])CN(CCN1CCOCC1)C(=O)C1CC[N@@H+](C2CCCCC2)C1	REAL300004546071	0	59	0.0	-52.85	428.57	7.76	-45.09
O=C([O-])CN(CCN1CCOCC1)C(=O)C1CC[N@H+](C2CCCCC2)C1	REAL300004546071	1	59	0.0	-53.50	423.49	7.57	-45.93
C[N@@H+]1CCCC1CCC(=O)N(CCN1CCOCC1)CC(=O)[O-]	REAL300004546077	0	52	0.0	-55.56	386.51	6.24	-49.32
C[N@H+]1CCCC1CCC(=O)N(CCN1CCOCC1)CC(=O)[O-]	REAL300004546077	1	52	0.0	-57.67	384.89	5.92	-51.75
O=C([O-])CN(CCN1CCOCC1)C(=O)C1CCC2CCCC[N@@H+]21	REAL300004546088	0	53	0.0	-40.08	382.55	6.30	-33.78
O=C([O-])CN(CCN1CCOCC1)C(=O)C1CCC2CCCC[N@H+]21	REAL300004546088	1	53	0.0	-44.64	387.99	6.65	-37.99
CC[NH+](CC)CC(=O)N(CCN1CCOCC1)CC(=O)[O-]	REAL300004546107	0	48	0.0	-44.62	354.51	4.93	-39.69
CC(C)[NH+]1CCC(C(=O)N(CCN2CCOCC2)CC(=O)[O-])CC1	REAL300004546109	0	55	0.0	-54.53	393.98	6.31	-48.22
O=C([O-])CN(CCN1CCOCC1)C(=O)C12CC[NH+](CC1)C2	REAL300004546175	0	47	0.0	-58.44	344.18	4.06	-54.38
CCC(C(=O)N(CCN1CCOCC1)CC(=O)[O-])[NH+](C)C	REAL300004546178	0	48	0.0	-42.74	350.62	4.89	-37.85
O=C([O-])CN(CCN1CCOCC1)C(=O)C12CC[N@H+](C1)CCC2	REAL300004546185	0	50	0.0	-57.46	352.53	4.65	-52.81
O=C([O-])CN(CCN1CCOCC1)C(=O)C12CC[N@@H+](C1)CCC2	REAL300004546185	1	50	0.0	-62.53	353.32	4.70	-57.83
CC1CCC(C)[NH+]1CC(=O)N(CCN1CCOCC1)CC(=O)[O-]	REAL300004546224	0	52	0.0	-42.07	380.07	5.87	-36.20
C[NH+](C)CC1=CC=CC(C(=O)N(CCN2CCOCC2)CC(=O)[O-])=C1	REAL300004546225	0	52	0.0	-70.48	395.48	6.95	-63.53
O=C([O-])CN(CCN1CCOCC1)C(=O)C1CCC[N@H+](CC2=CC=CC=C2)C1	REAL300004546226	0	59	0.0	-52.79	435.97	8.66	-44.13
O=C([O-])CN(CCN1CCOCC1)C(=O)C1CCC[N@@H+](CC2=CC=CC=C2)C1	REAL300004546226	1	59	0.0	-58.89	436.87	8.57	-50.32
C#CC[NH+]1CCC(C(=O)N(CCN2CCOCC2)CC(=O)[O-])CC1	REAL300004546279	0	51	0.0	-58.55	388.09	6.41	-52.14
CC[NH+]1CCN(CCC(=O)N(CCN2CCOCC2)CC(=O)[O-])CC1	REAL300004546281	0	57	0.0	-61.23	420.40	4.41	-56.82
CCN1CC[NH+](CCC(=O)N(CCN2CCOCC2)CC(=O)[O-])CC1	REAL300004546281	1	57	0.0	-50.14	421.56	4.56	-45.58
CC(C)[N@H+](C)CC(=O)N(CCN1CCOCC1)CC(=O)[O-]	REAL300004546282	0	48	0.0	-44.12	357.36	5.06	-39.06
CC(C)[N@@H+](C)CC(=O)N(CCN1CCOCC1)CC(=O)[O-]	REAL300004546282	1	48	0.0	-42.70	357.37	5.06	-37.64
CC(C)C1=[NH+]C=CN1CCC(=O)N(CCN1CCOCC1)CC(=O)[O-]	REAL300004546287	1	53	0.0	-48.31	408.36	7.05	-41.26
CC[N@H+](CC(=O)N(CCN1CCOCC1)CC(=O)[O-])C1CC1	REAL300004546294	0	49	0.0	-42.70	368.19	5.66	-37.04
CC[N@@H+](CC(=O)N(CCN1CCOCC1)CC(=O)[O-])C1CC1	REAL300004546294	1	49	0.0	-42.34	367.83	5.64	-36.70
CC(C(=O)N(CCN1CCOCC1)CC(=O)[O-])[NH+]1CCCCCC1	REAL300004546321	0	55	0.0	-43.83	388.31	6.43	-37.40
CC(C)(C)[NH2+]CC(=O)N(CCN1CCOCC1)CC(=O)[O-]	REAL300004546395	0	48	0.0	-44.25	361.88	3.55	-40.70
CC[NH+](CC)CC1=CC=C(C(=O)N(CCN2CCOCC2)CC(=O)[O-])O1	REAL300004546397	0	55	0.0	-59.09	415.69	6.99	-52.10
O=C([O-])CN(CCN1CCOCC1)C(=O)CCCC[NH+]1CCCC1	REAL300004546398	0	55	0.0	-58.72	414.27	7.21	-51.51
CC1=CC=C(N2CCC(C(=O)N(CCN3CCOCC3)CC(=O)[O-])CC2)[NH+]=C1	REAL300004546400	1	58	0.0	-56.15	432.91	6.69	-49.46
C[N@H+](CC(=O)N(CCN1CCOCC1)CC(=O)[O-])CC1=CC=CC=C1	REAL300004546401	1	52	0.0	-45.66	399.60	7.45	-38.21
C[N@@H+](CC(=O)N(CCN1CCOCC1)CC(=O)[O-])CC1=CC=CC=C1	REAL300004546401	1	52	0.0	-46.38	399.65	7.45	-38.93
C[NH+](C)CC1=CC(C(=O)N(CCN2CCOCC2)CC(=O)[O-])=NO1	REAL300004546448	1	48	0.0	-71.09	376.77	5.21	-65.88
CC1C[N@H+](CC2=CC=CC=C2)CC1C(=O)N(CCN1CCOCC1)CC(=O)[O-]	REAL300004546452	0	59	0.0	-58.73	441.53	8.61	-50.12
CC1C[N@@H+](CC2=CC=CC=C2)CC1C(=O)N(CCN1CCOCC1)CC(=O)[O-]	REAL300004546452	1	59	0.0	-51.23	442.38	8.98	-42.25
CC(C)[N@@H+]1CCCC1C(=O)N(CCN1CCOCC1)CC(=O)[O-]	REAL300004546465	0	52	0.0	-46.87	368.91	5.88	-40.99
CC(C)[N@H+]1CCCC1C(=O)N(CCN1CCOCC1)CC(=O)[O-]	REAL300004546465	1	52	0.0	-43.84	379.67	5.74	-38.10
C[NH+]1CCC(OCC(=O)N(CCN2CCOCC2)CC(=O)[O-])CC1	REAL300004546483	0	53	0.0	-63.39	402.91	6.02	-57.37
O=C([O-])CN(CCN1CCOCC1)C(=O)C1=CC=C(C[NH+]2CCCCC2)O1	REAL300004546488	0	56	0.0	-55.87	424.96	7.62	-48.25
CCC[N@@H+]1CCCC(C(=O)N(CCN2CCOCC2)CC(=O)[O-])C1	REAL300004546635	0	55	0.0	-56.80	397.36	6.79	-50.01
CCC[N@H+]1CCCC(C(=O)N(CCN2CCOCC2)CC(=O)[O-])C1	REAL300004546635	1	55	0.0	-55.62	391.89	6.47	-49.15
O=C([O-])CN(CCN1CCOCC1)C(=O)C[NH+]1CCC(CO)CC1	REAL300004546659	0	53	0.0	-47.21	396.45	3.04	-44.17
CC(C)[N@@H+]1CCCC(C(=O)N(CCN2CCOCC2)CC(=O)[O-])C1	REAL300004546835	0	55	0.0	-48.55	389.03	6.67	-41.88
CC(C)[N@H+]1CCCC(C(=O)N(CCN2CCOCC2)CC(=O)[O-])C1	REAL300004546835	1	55	0.0	-47.51	391.11	6.63	-40.88
C[N@@H+]1CC(C(=O)N(CCN2CCOCC2)CC(=O)[O-])C(C(F)(F)F)C1	REAL300004546836	0	49	0.0	-53.55	371.37	5.12	-48.43
C[N@H+]1CC(C(=O)N(CCN2CCOCC2)CC(=O)[O-])C(C(F)(F)F)C1	REAL300004546836	1	49	0.0	-63.85	360.94	4.84	-59.01
CC1=C(C)[NH+]=C(CCC(=O)N(CCN2CCOCC2)CC(=O)[O-])N1	REAL300004546860	1	50	0.0	-47.74	393.18	5.18	-42.56
C[NH+](C)CCC1=CC=CC(C(=O)N(CCN2CCOCC2)CC(=O)[O-])=C1	REAL300004547250	0	55	0.0	-57.35	414.30	7.55	-49.80
C[NH+](C)CCOC1=CC=C(C(=O)N(CCN2CCOCC2)CC(=O)[O-])C=C1	REAL300004547257	0	56	0.0	-69.32	427.11	6.78	-62.54
C[NH+](C)[C@H]1C[C@H](C(=O)N(CCN2CCOCC2)CC(=O)[O-])C1	REAL300004547373	0	49	0.0	-50.11	366.26	5.44	-44.67
C[NH+](C)[C@H]1CC[C@@H](C(=O)N(CCN2CCOCC2)CC(=O)[O-])CC1	REAL300004547377	0	55	0.0	-62.78	390.56	6.30	-56.48
CC1=[NH+]C=C2C=CC(C(=O)N(CCN3CCOCC3)CC(=O)[O-])=CN21	REAL300004547381	0	47	0.0	-57.21	367.84	6.68	-50.53
CC(C)C[N@@H+]1CCCC(C(=O)N(CCN2CCOCC2)CC(=O)[O-])C1	REAL300004547431	0	58	0.0	-57.17	416.82	7.10	-50.07
CC(C)C[N@H+]1CCCC(C(=O)N(CCN2CCOCC2)CC(=O)[O-])C1	REAL300004547431	1	58	0.0	-55.06	410.27	7.30	-47.76
CC[N@@H+]1CCCC(C(=O)N(CCN2CCOCC2)CC(=O)[O-])C1	REAL300004547432	0	52	0.0	-54.48	381.52	5.97	-48.51
CC[N@H+]1CCCC(C(=O)N(CCN2CCOCC2)CC(=O)[O-])C1	REAL300004547432	1	52	0.0	-47.01	371.30	6.09	-40.92
C[N@@H+]1CCCC(C(=O)N(CCN2CCOCC2)CC(=O)[O-])C1	REAL300004547436	0	49	0.0	-51.58	363.57	5.23	-46.35
C[N@H+]1CCCC(C(=O)N(CCN2CCOCC2)CC(=O)[O-])C1	REAL300004547436	1	49	0.0	-49.13	356.80	5.46	-43.67
C[NH+](C)CC1=CC=C(C(=O)N(CCN2CCOCC2)CC(=O)[O-])O1	REAL300004547438	1	49	0.0	-55.40	383.36	5.74	-49.66
O=C([O-])CN(CCN1CCOCC1)C(=O)C12CC(C1)C[N@@H+]2C1CC1	REAL300004547446	0	51	0.0	-47.37	374.85	6.03	-41.34
O=C([O-])CN(CCN1CCOCC1)C(=O)C12CC(C1)C[N@H+]2C1CC1	REAL300004547446	1	51	0.0	-34.82	357.62	6.41	-28.41
O=C([O-])C1CCC[N@H+](CC(=O)NC2=CC=CC(NC3CCCC3)=C2)C1	REAL300004547527	0	52	0.0	-49.49	384.45	9.02	-40.47
O=C([O-])C1CCC[N@@H+](CC(=O)NC2=CC=CC(NC3CCCC3)=C2)C1	REAL300004547527	1	52	0.0	-48.72	389.94	8.99	-39.73
CC(C)N(C)C1=CC=CC(NC(=O)C[N@@H+]2CCCC(C(=O)[O-])C2)=C1	REAL300004547655	0	51	0.0	-49.43	379.49	9.12	-40.31
CC(C)N(C)C1=CC=CC(NC(=O)C[N@H+]2CCCC(C(=O)[O-])C2)=C1	REAL300004547655	1	51	0.0	-49.69	373.91	9.16	-40.53
O=C([O-])C1CCC[N@H+](CC(=O)N2CCC(C3=NN=CN3C3CC3)CC2)C1	REAL300004547783	0	53	0.0	-53.13	391.85	10.83	-42.30
O=C([O-])C1CCC[N@@H+](CC(=O)N2CCC(C3=NN=CN3C3CC3)CC2)C1	REAL300004547783	1	53	0.0	-56.05	399.28	11.28	-44.77
O=C([O-])C1CCC[N@H+](CC(=O)NC2=CC=C(C3=NNC=N3)C=C2)C1	REAL300004547907	0	43	0.0	-58.25	346.00	8.17	-50.08
O=C([O-])C1CCC[N@@H+](CC(=O)NC2=CC=C(C3=NNC=N3)C=C2)C1	REAL300004547907	1	43	0.0	-57.44	346.13	8.15	-49.29
CC1=NN=C(CN2CCN(C(=O)C[N@@H+]3CCCC(C(=O)[O-])C3)CC2)N1	REAL300004548029	0	51	0.0	-55.90	385.53	6.05	-49.85
CC1=NN=C(CN2CCN(C(=O)C[N@H+]3CCCC(C(=O)[O-])C3)CC2)N1	REAL300004548029	1	51	0.0	-51.96	377.05	5.22	-46.74
CC1=NC(CN2CCN(C(=O)C[N@@H+]3CCCC(C(=O)[O-])C3)CC2)=NN1	REAL300004548029	1	51	0.0	-50.52	384.71	5.31	-45.21
CC1=NC(CN2CCN(C(=O)C[N@H+]3CCCC(C(=O)[O-])C3)CC2)=NN1	REAL300004548029	1	51	0.0	-48.26	378.24	5.20	-43.06
O=C([O-])C1=CC=C(C(=O)NCCCC[N@H+]2CCCC2CO)C=C1	REAL300004548081	0	47	0.0	-76.84	366.09	5.16	-71.68
O=C([O-])C1=CC=C(C(=O)NCCCC[N@@H+]2CCCC2CO)C=C1	REAL300004548081	1	47	0.0	-74.20	369.47	5.64	-68.56
O=C([O-])COC1=CC=CC(C(=O)NCCCC[N@H+]2CCCC2CO)=C1	REAL300004548082	0	51	0.0	-81.18	400.61	5.93	-75.25
O=C([O-])COC1=CC=CC(C(=O)NCCCC[N@@H+]2CCCC2CO)=C1	REAL300004548082	1	51	0.0	-80.93	400.71	5.96	-74.97
O=C([O-])C1=CC=CC(C(=O)NCCCC[N@H+]2CCCC2CO)=C1	REAL300004548083	0	47	0.0	-86.65	366.10	5.14	-81.51
O=C([O-])C1=CC=CC(C(=O)NCCCC[N@@H+]2CCCC2CO)=C1	REAL300004548083	1	47	0.0	-84.09	369.64	5.68	-78.41
O=C([O-])C1=CC=C(C(=O)NCCCC[N@H+]2CCCC2CO)S1	REAL300004548084	0	44	0.0	-70.28	360.39	4.31	-65.97
O=C([O-])C1=CC=C(C(=O)NCCCC[N@@H+]2CCCC2CO)S1	REAL300004548084	1	44	0.0	-67.36	365.36	4.89	-62.47
O=C([O-])C1=CC=CC(C(=O)NCCCC[N@H+]2CCCC2CO)=N1	REAL300004548085	0	46	0.0	-66.02	364.21	3.42	-62.60
O=C([O-])C1=CC=CC(C(=O)NCCCC[N@@H+]2CCCC2CO)=N1	REAL300004548085	1	46	0.0	-62.76	367.75	3.96	-58.80
CC(SC1=CC=CC=C1C(=O)NCCCC[N@@H+]1CCCC1CO)C(=O)[O-]	REAL300004548086	0	54	0.0	-82.63	422.85	7.38	-75.25
CC(SC1=CC=CC=C1C(=O)NCCCC[N@H+]1CCCC1CO)C(=O)[O-]	REAL300004548086	1	54	0.0	-83.65	418.88	6.88	-76.77
CCOC1=CC(C(=O)NCCCC[N@@H+]2CCCC2CO)=CC=C1OCC(=O)[O-]	REAL300004548087	0	58	0.0	-78.93	451.70	6.64	-72.29
CCOC1=CC(C(=O)NCCCC[N@H+]2CCCC2CO)=CC=C1OCC(=O)[O-]	REAL300004548087	1	58	0.0	-81.94	448.17	6.10	-75.84
O=C([O-])C1=CC=C(CCC(=O)NCCCC[N@H+]2CCCC2CO)C=C1	REAL300004548088	0	53	0.0	-80.67	412.16	6.63	-74.04
O=C([O-])C1=CC=C(CCC(=O)NCCCC[N@@H+]2CCCC2CO)C=C1	REAL300004548088	1	53	0.0	-77.76	415.70	7.17	-70.59
O=C([O-])C1=CC(C(=O)NCCCC[N@H+]2CCCC2CO)=CC=N1	REAL300004548089	0	46	0.0	-88.72	362.19	3.38	-85.34
O=C([O-])C1=CC(C(=O)NCCCC[N@@H+]2CCCC2CO)=CC=N1	REAL300004548089	1	46	0.0	-86.01	365.72	3.92	-82.09
O=C([O-])C1=CC=C(C=CC(=O)NCCCC[N@H+]2CCCC2CO)C=C1	REAL300004548090	0	51	0.0	-80.36	400.61	6.34	-74.02
O=C([O-])C1=CC=C(C=CC(=O)NCCCC[N@@H+]2CCCC2CO)C=C1	REAL300004548090	1	51	0.0	-77.40	404.15	6.88	-70.52
O=C([O-])C1=CC(C(=O)NCCCC[N@H+]2CCCC2CO)=CC([N+](=O)[O-])=C1	REAL300004548091	0	49	0.0	-64.11	394.26	5.81	-58.30
O=C([O-])C1=CC(C(=O)NCCCC[N@@H+]2CCCC2CO)=CC([N+](=O)[O-])=C1	REAL300004548091	1	49	0.0	-61.07	399.23	6.39	-54.68
O=C([O-])C1=CC(C(=O)NCCCC[N@H+]2CCCC2CO)=CC([N+](=O)[O-])=C1	REAL300004548092	0	49	0.0	-64.11	394.26	5.81	-58.30
O=C([O-])C1=CC(C(=O)NCCCC[N@@H+]2CCCC2CO)=CC([N+](=O)[O-])=C1	REAL300004548092	1	49	0.0	-61.07	399.23	6.39	-54.68
O=C([O-])C1=NN(C2=CC=CC=C2)C(C(=O)NCCCC[N@H+]2CCCC2CO)=C1	REAL300004548093	0	54	0.0	-78.91	424.57	6.18	-72.73
O=C([O-])C1=NN(C2=CC=CC=C2)C(C(=O)NCCCC[N@@H+]2CCCC2CO)=C1	REAL300004548093	1	54	0.0	-89.29	427.09	7.23	-82.06
O=C([O-])C1=CC=C(C(=O)NCCCC[N@H+]2CCCC2CO)O1	REAL300004548094	0	44	0.0	-63.37	355.96	4.06	-59.31
O=C([O-])C1=CC=C(C(=O)NCCCC[N@@H+]2CCCC2CO)O1	REAL300004548094	1	44	0.0	-62.95	356.06	4.08	-58.87
O=C([O-])C1=CC=CC=C1CCC(=O)NCCCC[N@H+]1CCCC1CO	REAL300004548095	0	53	0.0	-71.88	406.67	6.88	-65.00
O=C([O-])C1=CC=CC=C1CCC(=O)NCCCC[N@@H+]1CCCC1CO	REAL300004548095	1	53	0.0	-72.16	408.53	6.94	-65.22
CC1=CC(C(=O)NCCCC[N@@H+]2CCCC2CO)=CC(C)=C1OCC(=O)[O-]	REAL300004548096	0	57	0.0	-76.14	444.57	7.46	-68.68
CC1=CC(C(=O)NCCCC[N@H+]2CCCC2CO)=CC(C)=C1OCC(=O)[O-]	REAL300004548096	1	57	0.0	-78.85	438.83	6.87	-71.98
O=C([O-])C1=CC(CC(=O)NCCCC[N@H+]2CCCC2CO)=CC=C1	REAL300004548097	0	50	0.0	-84.92	390.76	5.81	-79.11
O=C([O-])C1=CC(CC(=O)NCCCC[N@@H+]2CCCC2CO)=CC=C1	REAL300004548097	1	50	0.0	-82.89	394.16	6.30	-76.59
O=C([O-])C1CCCC(C(=O)NCCCC[N@H+]2CCCC2CO)C1	REAL300004548098	0	53	0.0	-84.58	385.17	5.20	-79.38
O=C([O-])C1CCCC(C(=O)NCCCC[N@@H+]2CCCC2CO)C1	REAL300004548098	1	53	0.0	-82.09	388.70	5.74	-76.35
O=C([O-])C1=CC=C(C(=O)NCCCC[N@H+]2CCCC2CO)C=N1	REAL300004548099	0	46	0.0	-76.79	361.97	3.36	-73.43
O=C([O-])C1=CC=C(C(=O)NCCCC[N@@H+]2CCCC2CO)C=N1	REAL300004548099	1	46	0.0	-73.75	365.50	3.90	-69.85
O=C([O-])C1=CC=C(C(=O)NCCCC[N@H+]2CCCC2CO)N=C1	REAL300004548100	0	46	0.0	-67.80	363.50	3.41	-64.39
O=C([O-])C1=CC=C(C(=O)NCCCC[N@@H+]2CCCC2CO)N=C1	REAL300004548100	1	46	0.0	-65.07	366.89	3.90	-61.17
CC(C)(CC(=O)[O-])CC(=O)NCCCC[N@@H+]1CCCC1CO	REAL300004548101	0	52	0.0	-72.63	378.79	5.11	-67.52
CC(C)(CC(=O)[O-])CC(=O)NCCCC[N@H+]1CCCC1CO	REAL300004548101	1	52	0.0	-75.21	375.25	4.57	-70.64
O=C([O-])C1=CC=C(C(=O)NCCCC[N@H+]2CCCC2CO)C(F)=C1	REAL300004548102	0	47	0.0	-77.04	370.62	5.21	-71.83
O=C([O-])C1=CC=C(C(=O)NCCCC[N@@H+]2CCCC2CO)C(F)=C1	REAL300004548102	1	47	0.0	-74.34	375.59	5.79	-68.55
O=C([O-])C1=CN=C(C(=O)NCCCC[N@H+]2CCCC2CO)C=N1	REAL300004548103	0	45	0.0	-70.09	359.08	1.55	-68.54
O=C([O-])C1=CN=C(C(=O)NCCCC[N@@H+]2CCCC2CO)C=N1	REAL300004548103	1	45	0.0	-67.23	364.06	2.12	-65.11
O=C(NCCCC[N@H+]1CCCC1CO)[C@H]1CC[C@H](C(=O)[O-])CC1	REAL300004548104	0	53	0.0	-72.77	387.14	5.87	-66.90
O=C(NCCCC[N@@H+]1CCCC1CO)[C@H]1CC[C@H](C(=O)[O-])CC1	REAL300004548104	1	53	0.0	-75.47	390.84	5.35	-70.12
O=C([O-])C1CCC(C(=O)NCCCC[N@H+]2CCCC2CO)CC1	REAL300004548105	0	53	0.0	-76.06	392.22	5.39	-70.67
O=C([O-])C1CCC(C(=O)NCCCC[N@@H+]2CCCC2CO)CC1	REAL300004548105	1	53	0.0	-72.99	394.29	5.85	-67.14
O=C([O-])C1=CC=C(CC(=O)NCCCC[N@H+]2CCCC2CO)C=C1	REAL300004548106	0	50	0.0	-86.63	390.76	5.82	-80.81
O=C([O-])C1=CC=C(CC(=O)NCCCC[N@@H+]2CCCC2CO)C=C1	REAL300004548106	1	50	0.0	-84.12	394.30	6.37	-77.75
O=C([O-])C1=CN(CC(=O)NCCCC[N@H+]2CCCC2CO)N=N1	REAL300004548107	0	46	0.0	-88.69	367.92	1.80	-86.89
O=C([O-])C1=CN(CC(=O)NCCCC[N@@H+]2CCCC2CO)N=N1	REAL300004548107	1	46	0.0	-86.56	371.32	2.28	-84.28
CC1=NC(C(=O)NCCCC[N@@H+]2CCCC2CO)=CC=C1C(=O)[O-]	REAL300004548108	0	49	0.0	-65.10	383.15	4.41	-60.69
CC1=NC(C(=O)NCCCC[N@H+]2CCCC2CO)=CC=C1C(=O)[O-]	REAL300004548108	1	49	0.0	-67.80	379.67	3.92	-63.88
O=C([O-])C1=CC(Br)=CC(C(=O)NCCCC[N@H+]2CCCC2CO)=C1	REAL300004548109	0	47	0.0	-79.30	387.38	5.74	-73.56
O=C([O-])C1=CC(Br)=CC(C(=O)NCCCC[N@@H+]2CCCC2CO)=C1	REAL300004548109	1	47	0.0	-76.55	390.92	6.28	-70.27
O=C([O-])C1=CC=C(C(=O)NCCCC[N@H+]2CCCC2CO)C=C1	REAL300004548110	0	47	0.0	-76.84	366.09	5.16	-71.68
O=C([O-])C1=CC=C(C(=O)NCCCC[N@@H+]2CCCC2CO)C=C1	REAL300004548110	1	47	0.0	-74.20	369.47	5.64	-68.56
O=C([O-])[C@@H]1CC[C@H](C(=O)NCCCC[N@H+]2CCCC2CO)C1	REAL300004548111	0	50	0.0	-78.74	369.94	5.19	-73.55
O=C([O-])[C@@H]1CC[C@H](C(=O)NCCCC[N@@H+]2CCCC2CO)C1	REAL300004548111	1	50	0.0	-81.51	373.23	4.66	-76.85
O=C([O-])CC1=CC=CC(C(=O)NCCCC[N@H+]2CCCC2CO)=C1	REAL300004548112	0	50	0.0	-80.44	388.28	5.90	-74.54
O=C([O-])CC1=CC=CC(C(=O)NCCCC[N@@H+]2CCCC2CO)=C1	REAL300004548112	1	50	0.0	-77.80	391.81	6.45	-71.35
O=C([O-])C1=CC=CC=C1C1=CC=CC=C1C(=O)NCCCC[N@H+]1CCCC1CO	REAL300004548113	0	57	0.0	-77.13	432.13	8.52	-68.61
O=C([O-])C1=CC=CC=C1C1=CC=CC=C1C(=O)NCCCC[N@@H+]1CCCC1CO	REAL300004548113	1	57	0.0	-75.51	435.53	9.00	-66.51
O=C([O-])CC1=C(C(=O)NCCCC[N@H+]2CCCC2CO)C=CO1	REAL300004548114	0	47	0.0	-79.73	368.54	4.06	-75.67
O=C([O-])CC1=C(C(=O)NCCCC[N@@H+]2CCCC2CO)C=CO1	REAL300004548114	1	47	0.0	-77.79	371.95	4.54	-73.25
CC1=COC(CC(=O)[O-])=C1C(=O)NCCCC[N@@H+]1CCCC1CO	REAL300004548115	0	50	0.0	-61.04	398.79	5.17	-55.87
CC1=COC(CC(=O)[O-])=C1C(=O)NCCCC[N@H+]1CCCC1CO	REAL300004548115	1	50	0.0	-63.32	395.40	4.68	-58.64
O=C([O-])C1=CC=NC(C(=O)NCCCC[N@H+]2CCCC2CO)=C1	REAL300004548116	0	46	0.0	-72.93	367.13	3.95	-68.98
O=C([O-])C1=CC=NC(C(=O)NCCCC[N@@H+]2CCCC2CO)=C1	REAL300004548116	1	46	0.0	-72.57	367.23	3.97	-68.60
O=C([O-])C12CC(C(=O)NCCCC[N@H+]3CCCC3CO)(C1)C2	REAL300004548117	0	48	0.0	-74.88	369.52	4.71	-70.17
O=C([O-])C12CC(C(=O)NCCCC[N@@H+]3CCCC3CO)(C1)C2	REAL300004548117	1	48	0.0	-71.99	365.78	5.22	-66.77
O=C([O-])C1CCC(CC(=O)NCCCC[N@H+]2CCCC2CO)CC1	REAL300004548118	0	56	0.0	-72.11	402.55	5.81	-66.30
O=C([O-])C1CCC(CC(=O)NCCCC[N@@H+]2CCCC2CO)CC1	REAL300004548118	1	56	0.0	-79.12	414.43	6.61	-72.51
O=C([O-])C12CCC(C(=O)NCCCC[N@H+]3CCCC3CO)(CC1)C2	REAL300004548119	0	54	0.0	-81.52	403.38	6.02	-75.50
O=C([O-])C12CCC(C(=O)NCCCC[N@@H+]3CCCC3CO)(CC1)C2	REAL300004548119	1	54	0.0	-69.37	403.71	6.07	-63.30
O=C([O-])C12CCC(C(=O)NCCCC[N@H+]3CCCC3CO)(CC1)CC2	REAL300004548120	0	57	0.0	-78.09	409.62	6.03	-72.06
O=C([O-])C12CCC(C(=O)NCCCC[N@@H+]3CCCC3CO)(CC1)CC2	REAL300004548120	1	57	0.0	-75.28	414.63	6.63	-68.65
CC(C)(CC(=O)[O-])CC(=O)NCCCC[N@@H+]1CCCC1CO	REAL300004548121	0	52	0.0	-72.63	378.79	5.11	-67.52
CC(C)(CC(=O)[O-])CC(=O)NCCCC[N@H+]1CCCC1CO	REAL300004548121	1	52	0.0	-75.21	375.25	4.57	-70.64
CC(CC(=O)[O-])CC(=O)NCCCC[N@@H+]1CCCC1CO	REAL300004548122	0	49	0.0	-75.05	369.04	4.73	-70.32
CC(CC(=O)[O-])CC(=O)NCCCC[N@H+]1CCCC1CO	REAL300004548122	1	49	0.0	-75.26	368.93	4.71	-70.55
O=C([O-])C1=C2N=CC=C(C(=O)NCCCC[N@H+]3CCCC3CO)N2N=C1	REAL300004548123	0	49	0.0	-78.76	387.96	4.44	-74.32
O=C([O-])C1=C2N=CC=C(C(=O)NCCCC[N@@H+]3CCCC3CO)N2N=C1	REAL300004548123	1	49	0.0	-75.46	391.50	4.99	-70.47
O=C([O-])CC1=C(C(=O)NCCCC[N@H+]2CCCC2CO)NC2=CC=CC=C21	REAL300004548124	0	54	0.0	-84.86	418.24	5.85	-79.01
O=C([O-])CC1=C(C(=O)NCCCC[N@@H+]2CCCC2CO)NC2=CC=CC=C21	REAL300004548124	1	54	0.0	-82.93	421.63	6.33	-76.60
O=C([O-])C1=CC(C(=O)NCCCC[N@H+]2CCCC2CO)=NO1	REAL300004548125	0	43	0.0	-63.45	350.40	3.23	-60.22
O=C([O-])C1=CC(C(=O)NCCCC[N@@H+]2CCCC2CO)=NO1	REAL300004548125	1	43	0.0	-63.06	350.50	3.25	-59.81
O=C([O-])C1(C(=O)NCCCC[N@H+]2CCCC2CO)CCCC1	REAL300004548126	0	50	0.0	-63.11	370.31	4.80	-58.31
O=C([O-])C1(C(=O)NCCCC[N@@H+]2CCCC2CO)CCCC1	REAL300004548126	1	50	0.0	-61.34	373.20	5.20	-56.14
O=C([O-])C1=CC=C2CCCC(CC(=O)NCCCC[N@H+]3CCCC3CO)C2=C1	REAL300004548127	0	60	0.0	-73.55	448.50	8.56	-64.99
O=C([O-])C1=CC=C2CCCC(CC(=O)NCCCC[N@@H+]3CCCC3CO)C2=C1	REAL300004548127	1	60	0.0	-73.47	450.05	8.62	-64.85
CC1=C(C(=O)NCCCC[N@@H+]2CCCC2CO)C=C(C(=O)[O-])O1	REAL300004548128	0	47	0.0	-67.41	374.20	4.87	-62.54
CC1=C(C(=O)NCCCC[N@H+]2CCCC2CO)C=C(C(=O)[O-])O1	REAL300004548128	1	47	0.0	-70.41	370.83	4.31	-66.10
CC1=C(C(=O)[O-])OC(C(=O)NCCCC[N@@H+]2CCCC2CO)=C1	REAL300004548129	0	47	0.0	-63.35	373.98	4.66	-58.69
CC1=C(C(=O)[O-])OC(C(=O)NCCCC[N@H+]2CCCC2CO)=C1	REAL300004548129	1	47	0.0	-66.61	370.45	4.12	-62.49
O=C([O-])C1=CN(CC(=O)NCCCC[N@H+]2CCCC2CO)N=C1	REAL300004548130	0	47	0.0	-84.85	372.82	3.29	-81.56
O=C([O-])C1=CN(CC(=O)NCCCC[N@@H+]2CCCC2CO)N=C1	REAL300004548130	1	47	0.0	-82.80	376.20	3.77	-79.03
O=C([O-])C=CC1=CC=C(C(=O)NCCCC[N@H+]2CCCC2CO)O1	REAL300004548131	0	48	0.0	-69.44	385.65	4.73	-64.71
O=C([O-])C=CC1=CC=C(C(=O)NCCCC[N@@H+]2CCCC2CO)O1	REAL300004548131	1	48	0.0	-66.68	389.03	5.21	-61.47
O=C([O-])C1(C(=O)NCCCC[N@H+]2CCCC2CO)CC2(CCC2)C1	REAL300004548132	0	54	0.0	-62.43	399.80	5.84	-56.59
O=C([O-])C1(C(=O)NCCCC[N@@H+]2CCCC2CO)CC2(CCC2)C1	REAL300004548132	1	54	0.0	-57.80	400.36	6.34	-51.46
O=C([O-])COC1=CC=C(C(=O)NCCCC[N@H+]2CCCC2CO)C=C1	REAL300004548133	0	51	0.0	-76.61	397.10	5.43	-71.18
O=C([O-])COC1=CC=C(C(=O)NCCCC[N@@H+]2CCCC2CO)C=C1	REAL300004548133	1	51	0.0	-73.96	400.48	5.91	-68.05
O=C([O-])C1=NN(C2=CC=CC=C2)C(C(=O)NCCCC[N@H+]2CCCC2CO)C1	REAL300004548134	0	56	0.0	-85.10	434.46	5.72	-79.38
O=C([O-])C1=NN(C2=CC=CC=C2)C(C(=O)NCCCC[N@@H+]2CCCC2CO)C1	REAL300004548134	1	56	0.0	-82.23	437.99	6.26	-75.97
O=C([O-])CSCCC(=O)NCCCC[N@H+]1CCCC1CO	REAL300004548135	0	47	0.0	-71.58	379.36	4.85	-66.73
O=C([O-])CSCCC(=O)NCCCC[N@@H+]1CCCC1CO	REAL300004548135	1	47	0.0	-71.31	379.46	4.88	-66.43
O=C([O-])C1=CC=C(C(=O)NCCCC[N@H+]2CCCC2CO)N=C1	REAL300004548136	0	46	0.0	-67.80	363.50	3.41	-64.39
O=C([O-])C1=CC=C(C(=O)NCCCC[N@@H+]2CCCC2CO)N=C1	REAL300004548136	1	46	0.0	-65.07	366.89	3.90	-61.17
CN1N=C(C(=O)[O-])C=C1C(=O)NCCCC[N@@H+]1CCCC1CO	REAL300004548137	0	47	0.0	-72.46	371.97	3.29	-69.17
CN1N=C(C(=O)[O-])C=C1C(=O)NCCCC[N@H+]1CCCC1CO	REAL300004548137	1	47	0.0	-75.29	368.59	2.80	-72.49
C[C@@H]1C[C@H](C(=O)NCCCC[N@@H+]2CCCC2CO)O[C@H]1C(=O)[O-]	REAL300004548138	0	51	0.0	-80.49	391.84	5.14	-75.35
C[C@@H]1C[C@H](C(=O)NCCCC[N@H+]2CCCC2CO)O[C@H]1C(=O)[O-]	REAL300004548138	1	51	0.0	-80.14	391.58	5.08	-75.06
CC(C)(CCC(=O)[O-])C(=O)NCCCC[N@@H+]1CCCC1CO	REAL300004548139	0	52	0.0	-78.34	387.60	5.24	-73.10
CC(C)(CCC(=O)[O-])C(=O)NCCCC[N@H+]1CCCC1CO	REAL300004548139	1	52	0.0	-80.80	384.06	4.70	-76.10
O=C([O-])CC1=CC=C(C(=O)NCCCC[N@H+]2CCCC2CO)C=C1	REAL300004548140	0	50	0.0	-74.23	388.27	5.92	-68.31
O=C([O-])CC1=CC=C(C(=O)NCCCC[N@@H+]2CCCC2CO)C=C1	REAL300004548140	1	50	0.0	-71.73	391.66	6.40	-65.33
O=C([O-])C=CC1=CC=C(C(=O)NCCCC[N@H+]2CCCC2CO)C=C1	REAL300004548141	0	51	0.0	-78.21	398.17	6.44	-71.77
O=C([O-])C=CC1=CC=C(C(=O)NCCCC[N@@H+]2CCCC2CO)C=C1	REAL300004548141	1	51	0.0	-75.47	401.55	6.92	-68.55
O=C([O-])C1=COC(C=CC(=O)NCCCC[N@H+]2CCCC2CO)=C1	REAL300004548142	0	48	0.0	-77.06	385.17	4.58	-72.48
O=C([O-])C1=COC(C=CC(=O)NCCCC[N@@H+]2CCCC2CO)=C1	REAL300004548142	1	48	0.0	-74.22	388.70	5.13	-69.09
O=C([O-])CCC1=CC=CC=C1C(=O)NCCCC[N@H+]1CCCC1CO	REAL300004548143	0	53	0.0	-82.09	400.77	6.62	-75.47
O=C([O-])CCC1=CC=CC=C1C(=O)NCCCC[N@@H+]1CCCC1CO	REAL300004548143	1	53	0.0	-80.86	404.50	7.16	-73.70
O=C([O-])C1=C(COCC(=O)NCCCC[N@H+]2CCCC2CO)OC=N1	REAL300004548144	0	50	0.0	-86.62	398.88	0.89	-85.73
O=C([O-])C1=C(COCC(=O)NCCCC[N@@H+]2CCCC2CO)OC=N1	REAL300004548144	1	50	0.0	-84.05	402.40	1.43	-82.62
O=C([O-])C1=CC=C(C=CC(=O)NCCCC[N@H+]2CCCC2CO)O1	REAL300004548145	0	48	0.0	-73.44	386.70	4.96	-68.48
O=C([O-])C1=CC=C(C=CC(=O)NCCCC[N@@H+]2CCCC2CO)O1	REAL300004548145	1	48	0.0	-70.33	390.24	5.50	-64.83
O=C([O-])[C@@H]1CC[C@H](C(=O)NCCCC[N@H+]2CCCC2CO)C1	REAL300004548146	0	50	0.0	-78.74	369.94	5.19	-73.55
O=C([O-])[C@@H]1CC[C@H](C(=O)NCCCC[N@@H+]2CCCC2CO)C1	REAL300004548146	1	50	0.0	-81.51	373.23	4.66	-76.85
CC1=CC=C(C(=O)NCCCC[N@@H+]2CCCC2CO)C=C1C(=O)[O-]	REAL300004548147	0	50	0.0	-85.14	389.66	6.31	-78.83
CC1=CC=C(C(=O)NCCCC[N@H+]2CCCC2CO)C=C1C(=O)[O-]	REAL300004548147	1	50	0.0	-87.60	385.41	5.75	-81.85
O=C([O-])C1=CN=CC(C(=O)NCCCC[N@H+]2CCCC2CO)=C1	REAL300004548148	0	46	0.0	-76.27	364.69	3.86	-72.41
O=C([O-])C1=CN=CC(C(=O)NCCCC[N@@H+]2CCCC2CO)=C1	REAL300004548148	1	46	0.0	-75.93	364.79	3.89	-72.04
CC1=NC=C(C(=O)[O-])C=C1C(=O)NCCCC[N@@H+]1CCCC1CO	REAL300004548149	0	49	0.0	-61.75	382.51	4.58	-57.17
CC1=NC=C(C(=O)[O-])C=C1C(=O)NCCCC[N@H+]1CCCC1CO	REAL300004548149	1	49	0.0	-61.92	380.97	4.52	-57.40
O=C([O-])C1=NN(CC(=O)NCCCC[N@H+]2CCCC2CO)C=C1	REAL300004548150	0	47	0.0	-95.37	372.19	3.31	-92.06
O=C([O-])C1=NN(CC(=O)NCCCC[N@@H+]2CCCC2CO)C=C1	REAL300004548150	1	47	0.0	-93.51	377.17	3.89	-89.62
O=C([O-])C1=NN(CCCC(=O)NCCCC[N@H+]2CCCC2CO)C=C1	REAL300004548151	0	53	0.0	-95.26	415.78	4.68	-90.58
O=C([O-])C1=NN(CCCC(=O)NCCCC[N@@H+]2CCCC2CO)C=C1	REAL300004548151	1	53	0.0	-93.05	419.32	5.22	-87.83
O=C([O-])CC[C@@H]1CC[C@H](C(=O)NCCCC[N@H+]2CCCC2CO)O1	REAL300004548152	0	54	0.0	-81.95	413.44	5.58	-76.37
O=C([O-])CC[C@@H]1CC[C@H](C(=O)NCCCC[N@@H+]2CCCC2CO)O1	REAL300004548152	1	54	0.0	-82.05	413.20	5.60	-76.45
O=C(CC[C@@H]1C[C@H](C(=O)[O-])CO1)NCCCC[N@H+]1CCCC1CO	REAL300004548153	0	54	0.0	-75.70	408.22	3.95	-71.75
O=C(CC[C@@H]1C[C@H](C(=O)[O-])CO1)NCCCC[N@@H+]1CCCC1CO	REAL300004548153	1	54	0.0	-72.88	404.49	4.47	-68.41
CC1=C(C(=O)NCCCC[N@@H+]2CCCC2CO)OC(C(=O)[O-])=C1	REAL300004548154	0	47	0.0	-63.72	373.72	4.71	-59.01
CC1=C(C(=O)NCCCC[N@H+]2CCCC2CO)OC(C(=O)[O-])=C1	REAL300004548154	1	47	0.0	-63.68	373.77	4.74	-58.94
O=C([O-])[C@H]1C2C=CC(CC2)[C@H]1C(=O)NCCCC[N@H+]1CCCC1CO	REAL300004548155	0	55	0.0	-56.28	389.52	6.49	-49.79
O=C([O-])[C@H]1C2C=CC(CC2)[C@H]1C(=O)NCCCC[N@@H+]1CCCC1CO	REAL300004548155	1	55	0.0	-64.07	401.05	6.72	-57.35
CC(C)C(C(=O)[O-])C(=O)NCCCC[N@@H+]1CCCC1CO	REAL300004548156	0	49	0.0	-60.35	371.94	4.73	-55.62
CC(C)C(C(=O)[O-])C(=O)NCCCC[N@H+]1CCCC1CO	REAL300004548156	1	49	0.0	-63.15	366.97	4.15	-59.00
O=C([O-])[C@@H]1CCCC[C@@H]1C(=O)NCCCC[N@H+]1CCCC1CO	REAL300004548157	0	53	0.0	-78.00	385.88	6.19	-71.81
O=C([O-])[C@@H]1CCCC[C@@H]1C(=O)NCCCC[N@@H+]1CCCC1CO	REAL300004548157	1	53	0.0	-76.70	375.69	6.41	-70.29
O=C([O-])C1CCCN(CC(=O)NCCCC[N@H+]2CCCC2CO)C1	REAL300004548158	1	55	0.0	-72.46	409.42	3.73	-68.73
O=C([O-])C1CCCN(CC(=O)NCCCC[N@@H+]2CCCC2CO)C1	REAL300004548158	1	55	0.0	-72.42	409.38	3.69	-68.73
O=C([O-])C1(C(=O)NCCCC[N@H+]2CCCC2CO)CC1C1=CC=CC=C1	REAL300004548159	0	54	0.0	-61.27	408.10	7.16	-54.11
O=C([O-])C1(C(=O)NCCCC[N@@H+]2CCCC2CO)CC1C1=CC=CC=C1	REAL300004548159	1	54	0.0	-54.70	411.00	7.55	-47.15
O=C([O-])CC1=C(C(=O)NCCCC[N@H+]2CCCC2CO)NC2=CC=CC=C21	REAL300004548160	0	54	0.0	-84.86	418.24	5.85	-79.01
O=C([O-])CC1=C(C(=O)NCCCC[N@@H+]2CCCC2CO)NC2=CC=CC=C21	REAL300004548160	1	54	0.0	-82.93	421.63	6.33	-76.60
O=C([O-])C1=CN(CC(=O)NCCCC[N@H+]2CCCC2CO)C2=CC=CC=C12	REAL300004548161	0	54	0.0	-95.15	424.12	7.26	-87.89
O=C([O-])C1=CN(CC(=O)NCCCC[N@@H+]2CCCC2CO)C2=CC=CC=C12	REAL300004548161	1	54	0.0	-93.01	429.09	7.84	-85.17
O=C([O-])C1CC12CC(C(=O)NCCCC[N@H+]1CCCC1CO)C2	REAL300004548162	0	51	0.0	-69.93	388.48	5.49	-64.44
O=C([O-])C1CC12CC(C(=O)NCCCC[N@@H+]1CCCC1CO)C2	REAL300004548162	1	51	0.0	-70.40	391.86	5.96	-64.44
CC(C)[C@@]1(C(=O)[O-])C[C@@H]1C(=O)NCCCC[N@@H+]1CCCC1CO	REAL300004548163	0	53	0.0	-84.50	397.12	6.29	-78.21
CC(C)[C@@]1(C(=O)[O-])C[C@@H]1C(=O)NCCCC[N@H+]1CCCC1CO	REAL300004548163	1	53	0.0	-82.65	391.50	6.75	-75.90
CC1=CC=C(C(=O)[O-])C=C1C(=O)NCCCC[N@@H+]1CCCC1CO	REAL300004548164	0	50	0.0	-64.06	385.51	6.30	-57.76
CC1=CC=C(C(=O)[O-])C=C1C(=O)NCCCC[N@H+]1CCCC1CO	REAL300004548164	1	50	0.0	-66.81	381.87	5.82	-60.99
CC1(C(=O)[O-])CC(C(=O)NCCCC[N@@H+]2CCCC2CO)C1	REAL300004548165	0	50	0.0	-77.84	381.04	5.14	-72.70
CC1(C(=O)[O-])CC(C(=O)NCCCC[N@H+]2CCCC2CO)C1	REAL300004548165	1	50	0.0	-80.43	377.51	4.59	-75.84
O=C([O-])C1=C(C(=O)NCCCC[N@H+]2CCCC2CO)C=CS1	REAL300004548166	0	44	0.0	-82.86	357.30	5.60	-77.26
O=C([O-])C1=C(C(=O)NCCCC[N@@H+]2CCCC2CO)C=CS1	REAL300004548166	1	44	0.0	-83.04	358.08	5.61	-77.43
O=C([O-])C1=NNC(C(=O)NCCCC[N@H+]2CCCC2CO)=C1	REAL300004548167	0	44	0.0	-81.16	349.96	1.56	-79.60
O=C([O-])C1=NNC(C(=O)NCCCC[N@@H+]2CCCC2CO)=C1	REAL300004548167	1	44	0.0	-78.18	353.49	2.10	-76.08
CC1=C(C(=O)[O-])C=NC=C1C(=O)NCCCC[N@@H+]1CCCC1CO	REAL300004548168	0	49	0.0	-73.91	375.12	4.39	-69.52
CC1=C(C(=O)[O-])C=NC=C1C(=O)NCCCC[N@H+]1CCCC1CO	REAL300004548168	1	49	0.0	-76.49	371.80	3.94	-72.55
CCCC(C(=O)[O-])C(=O)NCCCC[N@@H+]1CCCC1CO	REAL300004548169	0	49	0.0	-60.77	375.92	4.90	-55.87
CCCC(C(=O)[O-])C(=O)NCCCC[N@H+]1CCCC1CO	REAL300004548169	1	49	0.0	-63.27	372.38	4.36	-58.91
CC1=CC(C(=O)[O-])=CC=C1C(=O)NCCCC[N@@H+]1CCCC1CO	REAL300004548170	0	50	0.0	-74.04	385.52	6.30	-67.74
CC1=CC(C(=O)[O-])=CC=C1C(=O)NCCCC[N@H+]1CCCC1CO	REAL300004548170	1	50	0.0	-76.77	381.85	5.82	-70.95
O=C([O-])C1=CC=C(C(=O)NCCCC[N@H+]2CCCC2CO)C(Cl)=C1	REAL300004548171	0	47	0.0	-75.55	378.57	5.65	-69.90
O=C([O-])C1=CC=C(C(=O)NCCCC[N@@H+]2CCCC2CO)C(Cl)=C1	REAL300004548171	1	47	0.0	-72.75	383.55	6.23	-66.52
O=C([O-])C1CC2(C1)CC(C(=O)NCCCC[N@H+]1CCCC1CO)C2	REAL300004548172	0	54	0.0	-77.13	406.71	5.98	-71.15
O=C([O-])C1CC2(C1)CC(C(=O)NCCCC[N@@H+]1CCCC1CO)C2	REAL300004548172	1	54	0.0	-74.40	402.98	6.51	-67.89
COC1=CC(C(=O)[O-])=NC(C(=O)NCCCC[N@@H+]2CCCC2CO)=C1	REAL300004548173	0	50	0.0	-60.89	397.48	3.28	-57.61
COC1=CC(C(=O)[O-])=NC(C(=O)NCCCC[N@H+]2CCCC2CO)=C1	REAL300004548173	1	50	0.0	-64.11	393.94	2.73	-61.38
CN1C(C(=O)[O-])=CC=C1C(=O)NCCCC[N@@H+]1CCCC1CO	REAL300004548174	0	48	0.0	-74.31	372.09	4.83	-69.48
CN1C(C(=O)[O-])=CC=C1C(=O)NCCCC[N@H+]1CCCC1CO	REAL300004548174	1	48	0.0	-77.10	368.99	4.36	-72.74
O=C([O-])C1(C(=O)NCCCC[N@H+]2CCCC2CO)CC=CC1	REAL300004548175	0	48	0.0	-61.39	366.31	5.19	-56.20
O=C([O-])C1(C(=O)NCCCC[N@@H+]2CCCC2CO)CC=CC1	REAL300004548175	1	48	0.0	-61.32	366.41	5.22	-56.10
O=C([O-])CCC1=CC=C(C(=O)NCCCC[N@H+]2CCCC2CO)C=C1	REAL300004548176	0	53	0.0	-75.99	409.67	6.72	-69.27
O=C([O-])CCC1=CC=C(C(=O)NCCCC[N@@H+]2CCCC2CO)C=C1	REAL300004548176	1	53	0.0	-73.44	413.06	7.20	-66.24
CC1=NNC(C(=O)NCCCC[N@@H+]2CCCC2CO)=C1C(=O)[O-]	REAL300004548177	0	47	0.0	-78.05	365.01	3.44	-74.61
CC1=NNC(C(=O)NCCCC[N@H+]2CCCC2CO)=C1C(=O)[O-]	REAL300004548177	1	47	0.0	-80.08	361.65	2.96	-77.12
O=C([O-])CC1(CC(=O)NCCCC[N@H+]2CCCC2CO)CC1	REAL300004548178	0	50	0.0	-68.52	379.43	4.87	-63.65
O=C([O-])CC1(CC(=O)NCCCC[N@@H+]2CCCC2CO)CC1	REAL300004548178	1	50	0.0	-66.37	383.60	5.42	-60.95
O=C([O-])C1C(F)(F)C12CC(C(=O)NCCCC[N@H+]1CCCC1CO)C2	REAL300004548179	0	51	0.0	-67.54	400.14	5.63	-61.91
O=C([O-])C1C(F)(F)C12CC(C(=O)NCCCC[N@@H+]1CCCC1CO)C2	REAL300004548179	1	51	0.0	-70.49	405.41	6.22	-64.27
O=C([O-])C1=NC(C(=O)NCCCC[N@H+]2CCCC2CO)=CS1	REAL300004548180	0	43	0.0	-60.75	359.19	2.80	-57.95
O=C([O-])C1=NC(C(=O)NCCCC[N@@H+]2CCCC2CO)=CS1	REAL300004548180	1	43	0.0	-60.36	359.30	2.83	-57.53
CC1=C(C(=O)NCCCC[N@@H+]2CCCC2CO)C=C(C(=O)[O-])S1	REAL300004548181	0	47	0.0	-64.85	378.74	5.46	-59.39
CC1=C(C(=O)NCCCC[N@H+]2CCCC2CO)C=C(C(=O)[O-])S1	REAL300004548181	1	47	0.0	-64.82	378.79	5.50	-59.32
O=C([O-])C1=CC2=C(S1)SC(C(=O)NCCCC[N@H+]1CCCC1CO)=C2	REAL300004548182	0	47	0.0	-77.47	395.91	5.72	-71.75
O=C([O-])C1=CC2=C(S1)SC(C(=O)NCCCC[N@@H+]1CCCC1CO)=C2	REAL300004548182	1	47	0.0	-74.46	399.44	6.26	-68.20
COC1=CC(C(=O)[O-])=C(Cl)C(C(=O)NCCCC[N@@H+]2CCCC2CO)=C1	REAL300004548183	0	51	0.0	-77.05	407.34	5.36	-71.69
COC1=CC(C(=O)[O-])=C(Cl)C(C(=O)NCCCC[N@H+]2CCCC2CO)=C1	REAL300004548183	1	51	0.0	-79.65	403.80	4.82	-74.83
CC1=C(C(=O)[O-])C=CC(F)=C1C(=O)NCCCC[N@@H+]1CCCC1CO	REAL300004548184	0	50	0.0	-67.54	397.47	6.03	-61.51
CC1=C(C(=O)[O-])C=CC(F)=C1C(=O)NCCCC[N@H+]1CCCC1CO	REAL300004548184	1	50	0.0	-70.73	393.67	5.55	-65.18
O=C([O-])C1=C2C=C(C(=O)NCCCC[N@H+]3CCCC3CO)SC2=CC=C1	REAL300004548185	0	50	0.0	-85.78	401.26	6.42	-79.36
O=C([O-])C1=C2C=C(C(=O)NCCCC[N@@H+]3CCCC3CO)SC2=CC=C1	REAL300004548185	1	50	0.0	-83.32	404.80	6.96	-76.36
O=C([O-])C1=NC=CC=C1CCC(=O)NCCCC[N@H+]1CCCC1CO	REAL300004548186	0	52	0.0	-79.44	399.75	4.59	-74.85
O=C([O-])C1=NC=CC=C1CCC(=O)NCCCC[N@@H+]1CCCC1CO	REAL300004548186	1	52	0.0	-76.93	403.22	5.14	-71.79
O=C([O-])C12CC(C(=O)NCCCC[N@H+]3CCCC3CO)(C1)OC2	REAL300004548187	0	49	0.0	-70.80	376.01	2.72	-68.08
O=C([O-])C12CC(C(=O)NCCCC[N@@H+]3CCCC3CO)(C1)OC2	REAL300004548187	1	49	0.0	-68.23	379.54	3.19	-65.04
O=C([O-])C1=CC=C(/C=C/C(=O)NCCCC[N@H+]2CCCC2CO)C=C1	REAL300004548188	0	51	0.0	-80.38	400.62	6.34	-74.04
O=C([O-])C1=CC=C(/C=C/C(=O)NCCCC[N@@H+]2CCCC2CO)C=C1	REAL300004548188	1	51	0.0	-77.38	404.15	6.88	-70.50
O=C([O-])C1(C(=O)NCCCC[N@H+]2CCCC2CO)CC2(CCC2)C1	REAL300004548189	0	54	0.0	-62.43	399.80	5.84	-56.59
O=C([O-])C1(C(=O)NCCCC[N@@H+]2CCCC2CO)CC2(CCC2)C1	REAL300004548189	1	54	0.0	-57.80	400.36	6.34	-51.46
CN1N=CC(C(=O)[O-])=C1C(=O)NCCCC[N@@H+]1CCCC1CO	REAL300004548190	0	47	0.0	-73.30	375.60	3.10	-70.20
CN1N=CC(C(=O)[O-])=C1C(=O)NCCCC[N@H+]1CCCC1CO	REAL300004548190	1	47	0.0	-75.42	372.02	2.55	-72.87
O=C([O-])C1=CSC2=C1NC(C(=O)NCCCC[N@H+]1CCCC1CO)=C2	REAL300004548191	0	48	0.0	-68.67	391.27	4.16	-64.51
O=C([O-])C1=CSC2=C1NC(C(=O)NCCCC[N@@H+]1CCCC1CO)=C2	REAL300004548191	1	48	0.0	-65.48	394.80	4.69	-60.79
O=C([O-])C1=CC2=C(C=C(C(=O)NCCCC[N@H+]3CCCC3CO)N2)S1	REAL300004548192	0	48	0.0	-77.80	391.45	4.29	-73.51
O=C([O-])C1=CC2=C(C=C(C(=O)NCCCC[N@@H+]3CCCC3CO)N2)S1	REAL300004548192	1	48	0.0	-74.82	396.43	4.87	-69.95
O=C([O-])C1=COC2=C1NC(C(=O)NCCCC[N@H+]1CCCC1CO)=C2	REAL300004548193	0	48	0.0	-70.01	382.62	3.30	-66.71
O=C([O-])C1=COC2=C1NC(C(=O)NCCCC[N@@H+]1CCCC1CO)=C2	REAL300004548193	1	48	0.0	-66.85	386.15	3.84	-63.01
CC1=C(C(=O)[O-])C=CC=C1C(=O)NCCCC[N@@H+]1CCCC1CO	REAL300004548194	0	50	0.0	-80.75	379.78	6.24	-74.51
CC1=C(C(=O)[O-])C=CC=C1C(=O)NCCCC[N@H+]1CCCC1CO	REAL300004548194	1	50	0.0	-83.26	376.22	5.68	-77.58
O=C([O-])C1=CC=C(C=CC(=O)NCCCC[N@H+]2CCCC2CO)C=N1	REAL300004548195	0	50	0.0	-81.81	396.39	4.56	-77.25
O=C([O-])C1=CC=C(C=CC(=O)NCCCC[N@@H+]2CCCC2CO)C=N1	REAL300004548195	1	50	0.0	-78.84	399.92	5.10	-73.74
C=C1CCC1(C(=O)[O-])C(=O)NCCCC[N@H+]1CCCC1CO	REAL300004548196	0	48	0.0	-61.59	366.32	4.61	-56.98
C=C1CCC1(C(=O)[O-])C(=O)NCCCC[N@@H+]1CCCC1CO	REAL300004548196	1	48	0.0	-61.54	373.77	4.98	-56.56
O=C([O-])C1=CSC(C(=O)NCCCC[N@H+]2CCCC2CO)=C1	REAL300004548197	0	44	0.0	-81.54	359.31	4.15	-77.39
O=C([O-])C1=CSC(C(=O)NCCCC[N@@H+]2CCCC2CO)=C1	REAL300004548197	1	44	0.0	-79.12	362.69	4.64	-74.48
O=C([O-])[C@H]1[C@@H]2CC[C@@H](O2)[C@H]1C(=O)NCCCC[N@H+]1CCCC1CO	REAL300004548198	0	52	0.0	-72.54	382.36	4.05	-68.49
O=C([O-])[C@H]1[C@@H]2CC[C@@H](O2)[C@H]1C(=O)NCCCC[N@@H+]1CCCC1CO	REAL300004548198	1	52	0.0	-64.99	380.84	4.18	-60.81
O=C([O-])C1=CC=CC2=C(C(=O)NCCCC[N@H+]3CCCC3CO)C=CC=C12	REAL300004548199	0	53	0.0	-82.87	402.07	7.20	-75.67
O=C([O-])C1=CC=CC2=C(C(=O)NCCCC[N@@H+]3CCCC3CO)C=CC=C12	REAL300004548199	1	53	0.0	-80.20	405.48	7.69	-72.51
CC(C)[C@]1(C(=O)NCCCC[N@@H+]2CCCC2CO)C[C@H]1C(=O)[O-]	REAL300004548200	0	53	0.0	-67.85	393.78	4.99	-62.86
CC(C)[C@]1(C(=O)NCCCC[N@H+]2CCCC2CO)C[C@H]1C(=O)[O-]	REAL300004548200	1	53	0.0	-58.81	396.35	5.92	-52.89
CC1=CC(C(=O)[O-])=CC=C1CC(=O)NCCCC[N@@H+]1CCCC1CO	REAL300004548201	0	53	0.0	-85.73	410.86	6.77	-78.96
CC1=CC(C(=O)[O-])=CC=C1CC(=O)NCCCC[N@H+]1CCCC1CO	REAL300004548201	1	53	0.0	-87.94	407.47	6.29	-81.65
O=C([O-])C1=CSC(CC(=O)NCCCC[N@H+]2CCCC2CO)=C1	REAL300004548202	0	47	0.0	-84.07	382.31	4.96	-79.11
O=C([O-])C1=CSC(CC(=O)NCCCC[N@@H+]2CCCC2CO)=C1	REAL300004548202	1	47	0.0	-81.93	385.70	5.44	-76.49
O=C([O-])C1=CC=C(CC(=O)NCCCC[N@H+]2CCCC2CO)C=C1F	REAL300004548203	0	50	0.0	-89.48	395.31	5.85	-83.63
O=C([O-])C1=CC=C(CC(=O)NCCCC[N@@H+]2CCCC2CO)C=C1F	REAL300004548203	1	50	0.0	-87.17	400.28	6.42	-80.75
CC1(C)[C@H](C(=O)[O-])[C@@H]1C(=O)NCCCC[N@@H+]1CCCC1CO	REAL300004548204	0	50	0.0	-69.88	372.61	5.06	-64.82
CC1(C)[C@H](C(=O)[O-])[C@@H]1C(=O)NCCCC[N@H+]1CCCC1CO	REAL300004548204	1	50	0.0	-70.05	376.54	5.18	-64.87
O=C([O-])C1=C2CCCCC2=C(C(=O)NCCCC[N@H+]2CCCC2CO)S1	REAL300004548205	0	54	0.0	-68.23	418.54	7.20	-61.03
O=C([O-])C1=C2CCCCC2=C(C(=O)NCCCC[N@@H+]2CCCC2CO)S1	REAL300004548205	1	54	0.0	-68.36	418.50	7.16	-61.20
O=C([O-])C12CCC(C(=O)NCCCC[N@H+]3CCCC3CO)(CC1)CC2	REAL300004548206	0	57	0.0	-78.09	409.62	6.03	-72.06
O=C([O-])C12CCC(C(=O)NCCCC[N@@H+]3CCCC3CO)(CC1)CC2	REAL300004548206	1	57	0.0	-75.28	414.63	6.63	-68.65
O=C(C[N@H+]1CCCC(C(=O)[O-])C1)NC(CC1=CC=CC=C1)CN1CCOCC1	REAL300004548269	0	59	0.0	-52.64	438.38	8.04	-44.60
O=C(C[N@@H+]1CCCC(C(=O)[O-])C1)NC(CC1=CC=CC=C1)CN1CCOCC1	REAL300004548269	1	59	0.0	-50.16	442.88	8.02	-42.14
O=C([O-])C1(C(=O)NC2CC[NH+](CC3=CC=C(Cl)C(Cl)=C3)CC2)CC1	REAL300004548302	1	44	0.0	-67.10	377.18	9.81	-57.29
O=C([O-])C1(C(=O)NC2CC[NH+](CC3=CC=C(Cl)C(Cl)=C3)CC2)CC1	REAL300004548303	1	44	0.0	-67.10	377.18	9.81	-57.29
O=C([O-])[C@@H]1CC[C@H](C(=O)NC2CC[NH+](CC3=CC=C(Cl)C(Cl)=C3)CC2)C1	REAL300004548304	1	50	0.0	-87.62	413.02	10.83	-76.79
O=C([O-])C12CC(C(=O)NC3CC[NH+](CC4=CC=C(Cl)C(Cl)=C4)CC3)(C1)C2	REAL300004548305	1	48	0.0	-84.56	407.99	10.82	-73.74
O=C([O-])C1(C(=O)NC2CC[NH+](CC3=CC=C(Cl)C(Cl)=C3)CC2)CCC1	REAL300004548306	1	47	0.0	-67.83	391.36	10.24	-57.59
CC(C)(C(=O)[O-])C(=O)NC1CC[NH+](CC2=CC=C(Cl)C(Cl)=C2)CC1	REAL300004548307	1	46	0.0	-89.30	383.96	10.45	-78.85
O=C([O-])CCCC(=O)NC1CC[NH+](CC2=CC=C(Cl)C(Cl)=C2)CC1	REAL300004548308	1	46	0.0	-85.89	391.37	9.85	-76.04
CC(CC(=O)[O-])CC(=O)NC1CC[NH+](CC2=CC=C(Cl)C(Cl)=C2)CC1	REAL300004548309	1	49	0.0	-84.92	403.97	10.31	-74.61
O=C([O-])C1(C(=O)NC2CC[NH+](CC3=CC=C(Cl)C(Cl)=C3)CC2)CCCC1	REAL300004548311	1	50	0.0	-68.45	408.72	10.93	-57.52
O=C([O-])COCC(=O)NC1CC[NH+](CC2=CC=C(Cl)C(Cl)=C2)CC1	REAL300004548312	1	44	0.0	-88.08	383.50	9.10	-78.98
O=C([O-])[C@@H]1CC[C@H](C(=O)NC2CC[NH+](CC3=CC=C(Cl)C(Cl)=C3)CC2)C1	REAL300004548313	1	50	0.0	-87.62	413.02	10.83	-76.79
O=C([O-])[C@@H]1CC[C@@H]1C(=O)NC1CC[NH+](CC2=CC=C(Cl)C(Cl)=C2)CC1	REAL300004548314	1	47	0.0	-71.23	392.81	10.18	-61.05
O=C([O-])[C@@H]1CC[C@@H]1C(=O)NC1CC[NH+](CC2=CC=C(Cl)C(Cl)=C2)CC1	REAL300004548315	1	47	0.0	-71.23	392.81	10.18	-61.05
O=C([O-])[C@@H]1C[C@@H]1C(=O)NC1CC[NH+](CC2=CC=C(Cl)C(Cl)=C2)CC1	REAL300004548316	1	44	0.0	-82.89	378.56	9.73	-73.16
CCC(C(=O)[O-])C(=O)NC1CC[NH+](CC2=CC=C(Cl)C(Cl)=C2)CC1	REAL300004548317	1	46	0.0	-69.80	389.35	9.70	-60.10
CC(C)C(C(=O)[O-])C(=O)NC1CC[NH+](CC2=CC=C(Cl)C(Cl)=C2)CC1	REAL300004548318	1	49	0.0	-69.95	405.43	10.26	-59.69
O=C([O-])[C@@H]1C[C@H]1C(=O)NC1CC[NH+](CC2=CC=C(Cl)C(Cl)=C2)CC1	REAL300004548319	1	44	0.0	-81.83	380.93	9.77	-72.06
O=C([O-])[C@H]1C[C@@H](C(=O)NC2CC[NH+](CC3=CC=C(Cl)C(Cl)=C3)CC2)C1	REAL300004548320	1	47	0.0	-88.99	395.97	10.20	-78.79
CC1(C(=O)[O-])CC(C(=O)NC2CC[NH+](CC3=CC=C(Cl)C(Cl)=C3)CC2)C1	REAL300004548321	1	50	0.0	-78.76	413.73	10.66	-68.10
CCCC(C(=O)[O-])C(=O)NC1CC[NH+](CC2=CC=C(Cl)C(Cl)=C2)CC1	REAL300004548323	1	49	0.0	-67.25	404.84	10.71	-56.54
O=C([O-])C1(C(=O)NC2CC[NH+](CC3=CC=C(Cl)C(Cl)=C3)CC2)CC=CC1	REAL300004548324	1	48	0.0	-69.81	401.03	10.79	-59.02
O=C([O-])CC1(CC(=O)NC2CC[NH+](CC3=CC=C(Cl)C(Cl)=C3)CC2)CC1	REAL300004548325	1	50	0.0	-76.58	416.11	10.99	-65.59
COC(C(=O)[O-])C(=O)NC1CC[NH+](CC2=CC=C(Cl)C(Cl)=C2)CC1	REAL300004548326	1	44	0.0	-71.75	379.94	9.00	-62.75
C[C@]1(C(=O)NC2CC[NH+](CC3=CC=C(Cl)C(Cl)=C3)CC2)C[C@H]1C(=O)[O-]	REAL300004548327	1	47	0.0	-69.77	400.17	10.26	-59.51
CC(C(=O)[O-])C(=O)NC1CC[NH+](CC2=CC=C(Cl)C(Cl)=C2)CC1	REAL300004548328	1	43	0.0	-87.97	366.86	9.85	-78.12
CC1CC1(C(=O)[O-])C(=O)NC1CC[NH+](CC2=CC=C(Cl)C(Cl)=C2)CC1	REAL300004548329	1	47	0.0	-65.01	391.01	10.38	-54.63
C=C1CCC1(C(=O)[O-])C(=O)NC1CC[NH+](CC2=CC=C(Cl)C(Cl)=C2)CC1	REAL300004548330	1	48	0.0	-69.71	404.40	10.69	-59.02
CC1(C)[C@H](C(=O)[O-])[C@@H]1C(=O)NC1CC[NH+](CC2=CC=C(Cl)C(Cl)=C2)CC1	REAL300004548331	1	50	0.0	-79.49	411.29	10.80	-68.69
O=C([O-])C1CCC[N@@H+](CC(=O)N(CCO)CCOCC(F)(F)F)C1	REAL300004548410	0	47	0.0	-49.25	376.31	4.78	-44.47
O=C([O-])C1CCC[N@H+](CC(=O)N(CCO)CCOCC(F)(F)F)C1	REAL300004548410	1	47	0.0	-48.06	368.35	5.41	-42.65
CCN1CCN(C(=O)C[N@@H+]2CCCC(C(=O)[O-])C2)C2=CC=CC=C21	REAL300004548578	0	49	0.0	-51.22	346.84	8.43	-42.79
CCN1CCN(C(=O)C[N@H+]2CCCC(C(=O)[O-])C2)C2=CC=CC=C21	REAL300004548578	1	49	0.0	-50.46	355.88	8.63	-41.83
CC1=CC(F)=CC=C1N1CCCC(NC(=O)C[N@@H+]2CCCC(C(=O)[O-])C2)C1	REAL300004548782	0	55	0.0	-47.25	411.08	9.05	-38.20
CC1=CC(F)=CC=C1N1CCCC(NC(=O)C[N@H+]2CCCC(C(=O)[O-])C2)C1	REAL300004548782	1	55	0.0	-49.88	404.73	9.09	-40.79
O=C([O-])C1=CC=C(C(=O)NC2CCC[N@@H+](CC3=CC(Cl)=CC=C3O)C2)C=C1	REAL300004548828	0	48	0.0	-81.21	394.62	8.19	-73.02
O=C([O-])C1=CC=C(C(=O)NC2CCC[N@H+](CC3=CC(Cl)=CC=C3O)C2)C=C1	REAL300004548828	1	48	0.0	-81.00	400.03	8.05	-72.95
O=C([O-])C1=CC=CC(C(=O)NC2CCC[N@@H+](CC3=CC(Cl)=CC=C3O)C2)=C1	REAL300004548829	0	48	0.0	-91.59	394.59	8.20	-83.39
O=C([O-])C1=CC=CC(C(=O)NC2CCC[N@H+](CC3=CC(Cl)=CC=C3O)C2)=C1	REAL300004548829	1	48	0.0	-91.45	400.10	8.05	-83.40
O=C([O-])C1=CC=C(C(=O)NC2CCC[N@@H+](CC3=CC(Cl)=CC=C3O)C2)S1	REAL300004548830	1	45	0.0	-72.49	388.88	7.36	-65.13
O=C([O-])C1=CC=C(C(=O)NC2CCC[N@H+](CC3=CC(Cl)=CC=C3O)C2)S1	REAL300004548830	1	45	0.0	-73.25	390.37	7.73	-65.52
O=C([O-])C1=CC=CC(C(=O)NC2CCC[N@@H+](CC3=CC(Cl)=CC=C3O)C2)=N1	REAL300004548831	0	47	0.0	-63.67	392.68	6.47	-57.20
O=C([O-])C1=CC=CC(C(=O)NC2CCC[N@H+](CC3=CC(Cl)=CC=C3O)C2)=N1	REAL300004548831	1	47	0.0	-63.50	398.17	6.34	-57.16
O=C([O-])C1=CC(C(=O)NC2CCC[N@@H+](CC3=CC(Cl)=CC=C3O)C2)=CC=N1	REAL300004548832	0	47	0.0	-94.22	390.68	6.44	-87.78
O=C([O-])C1=CC(C(=O)NC2CCC[N@H+](CC3=CC(Cl)=CC=C3O)C2)=CC=N1	REAL300004548832	1	47	0.0	-94.09	396.19	6.28	-87.81
O=C([O-])C1=CC=C(C(=O)NC2CCC[N@@H+](CC3=CC(Cl)=CC=C3O)C2)O1	REAL300004548833	1	45	0.0	-67.70	376.99	7.12	-60.58
O=C([O-])C1=CC=C(C(=O)NC2CCC[N@H+](CC3=CC(Cl)=CC=C3O)C2)O1	REAL300004548833	1	45	0.0	-66.33	386.48	6.46	-59.87
O=C([O-])C1(C(=O)NC2CCC[N@@H+](CC3=CC(Cl)=CC=C3O)C2)CC1	REAL300004548834	0	45	0.0	-53.40	368.23	7.22	-46.18
O=C([O-])C1(C(=O)NC2CCC[N@H+](CC3=CC(Cl)=CC=C3O)C2)CC1	REAL300004548834	1	45	0.0	-58.10	368.64	7.13	-50.97
O=C([O-])C1(C(=O)NC2CCC[N@@H+](CC3=CC(Cl)=CC=C3O)C2)CC1	REAL300004548835	0	45	0.0	-53.40	368.23	7.22	-46.18
O=C([O-])C1(C(=O)NC2CCC[N@H+](CC3=CC(Cl)=CC=C3O)C2)CC1	REAL300004548835	1	45	0.0	-58.10	368.64	7.13	-50.97
O=C([O-])C1CCCC(C(=O)NC2CCC[N@@H+](CC3=CC(Cl)=CC=C3O)C2)C1	REAL300004548836	0	54	0.0	-89.65	414.16	8.28	-81.37
O=C([O-])C1CCCC(C(=O)NC2CCC[N@H+](CC3=CC(Cl)=CC=C3O)C2)C1	REAL300004548836	1	54	0.0	-93.09	414.54	8.69	-84.40
O=C([O-])C1=CC=C(C(=O)NC2CCC[N@@H+](CC3=CC(Cl)=CC=C3O)C2)C=N1	REAL300004548837	0	47	0.0	-82.12	386.42	6.95	-75.17
O=C([O-])C1=CC=C(C(=O)NC2CCC[N@H+](CC3=CC(Cl)=CC=C3O)C2)C=N1	REAL300004548837	1	47	0.0	-80.52	395.97	6.26	-74.26
O=C([O-])C1=CC=C(C(=O)NC2CCC[N@@H+](CC3=CC(Cl)=CC=C3O)C2)N=C1	REAL300004548838	0	47	0.0	-69.68	391.99	6.48	-63.20
O=C([O-])C1=CC=C(C(=O)NC2CCC[N@H+](CC3=CC(Cl)=CC=C3O)C2)N=C1	REAL300004548838	1	47	0.0	-70.23	393.48	6.84	-63.39
CC(C)(CC(=O)[O-])CC(=O)NC1CCC[N@H+](CC2=CC(Cl)=CC=C2O)C1	REAL300004548839	0	53	0.0	-78.83	409.26	7.47	-71.36
CC(C)(CC(=O)[O-])CC(=O)NC1CCC[N@@H+](CC2=CC(Cl)=CC=C2O)C1	REAL300004548839	1	53	0.0	-79.97	399.69	8.16	-71.81
O=C([O-])C1=CN=C(C(=O)NC2CCC[N@@H+](CC3=CC(Cl)=CC=C3O)C2)C=N1	REAL300004548840	1	46	0.0	-73.68	383.54	5.14	-68.54
O=C([O-])C1=CN=C(C(=O)NC2CCC[N@H+](CC3=CC(Cl)=CC=C3O)C2)C=N1	REAL300004548840	1	46	0.0	-73.26	389.06	4.98	-68.28
O=C(NC1CCC[N@@H+](CC2=CC(Cl)=CC=C2O)C1)[C@H]1CC[C@H](C(=O)[O-])CC1	REAL300004548841	0	54	0.0	-81.30	416.70	8.95	-72.35
O=C(NC1CCC[N@H+](CC2=CC(Cl)=CC=C2O)C1)[C@H]1CC[C@H](C(=O)[O-])CC1	REAL300004548841	1	54	0.0	-80.59	422.24	8.81	-71.78
O=C([O-])C1CCC(C(=O)NC2CCC[N@@H+](CC3=CC(Cl)=CC=C3O)C2)CC1	REAL300004548842	0	54	0.0	-80.16	420.75	8.43	-71.73
O=C([O-])C1CCC(C(=O)NC2CCC[N@H+](CC3=CC(Cl)=CC=C3O)C2)CC1	REAL300004548842	1	54	0.0	-84.79	418.29	8.11	-76.68
O=C([O-])C1=CN(CC(=O)NC2CCC[N@@H+](CC3=CC(Cl)=CC=C3O)C2)N=N1	REAL300004548843	0	47	0.0	-94.72	392.39	5.38	-89.34
O=C([O-])C1=CN(CC(=O)NC2CCC[N@H+](CC3=CC(Cl)=CC=C3O)C2)N=N1	REAL300004548843	1	47	0.0	-93.67	401.86	4.71	-88.96
O=C([O-])C1=CC=C(C(=O)NC2CCC[N@@H+](CC3=CC(Cl)=CC=C3O)C2)C=C1	REAL300004548844	0	48	0.0	-81.21	394.62	8.19	-73.02
O=C([O-])C1=CC=C(C(=O)NC2CCC[N@H+](CC3=CC(Cl)=CC=C3O)C2)C=C1	REAL300004548844	1	48	0.0	-81.00	400.03	8.05	-72.95
O=C([O-])[C@@H]1CC[C@H](C(=O)NC2CCC[N@@H+](CC3=CC(Cl)=CC=C3O)C2)C1	REAL300004548845	0	51	0.0	-86.60	403.13	7.74	-78.86
O=C([O-])[C@@H]1CC[C@H](C(=O)NC2CCC[N@H+](CC3=CC(Cl)=CC=C3O)C2)C1	REAL300004548845	1	51	0.0	-84.50	407.80	7.58	-76.92
O=C([O-])CC1=C(C(=O)NC2CCC[N@@H+](CC3=CC(Cl)=CC=C3O)C2)C=CO1	REAL300004548846	1	48	0.0	-84.57	393.03	7.63	-76.94
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O=C([O-])C1CCC[N@@H+](CC(=O)NC2CCCN(C3=CC=CC(F)=C3)C2)C1	REAL300004549066	1	52	0.0	-51.74	393.19	8.07	-43.67
C[C@H]1C[N@@H+](C2CCOCC2)CCN1C(=O)C1=CC=C(C(=O)[O-])C=C1	REAL300004549117	0	48	0.0	-76.81	351.01	7.94	-68.87
C[C@H]1C[N@H+](C2CCOCC2)CCN1C(=O)C1=CC=C(C(=O)[O-])C=C1	REAL300004549117	1	48	0.0	-74.77	355.47	8.21	-66.56
C[C@H]1C[N@@H+](C2CCOCC2)CCN1C(=O)C1=CC=CC(OCC(=O)[O-])=C1	REAL300004549118	0	52	0.0	-87.38	381.87	8.21	-79.17
C[C@H]1C[N@H+](C2CCOCC2)CCN1C(=O)C1=CC=CC(OCC(=O)[O-])=C1	REAL300004549118	1	52	0.0	-83.11	384.34	8.42	-74.69
C[C@H]1C[N@@H+](C2CCOCC2)CCN1C(=O)C1=CC=CC(C(=O)[O-])=C1	REAL300004549119	0	48	0.0	-86.90	351.06	7.95	-78.95
C[C@H]1C[N@H+](C2CCOCC2)CCN1C(=O)C1=CC=CC(C(=O)[O-])=C1	REAL300004549119	1	48	0.0	-65.49	355.39	8.20	-57.29
C[C@H]1C[N@@H+](C2CCOCC2)CCN1C(=O)C1=CC=C(C(=O)[O-])S1	REAL300004549120	0	45	0.0	-71.12	344.06	7.10	-64.02
C[C@H]1C[N@H+](C2CCOCC2)CCN1C(=O)C1=CC=C(C(=O)[O-])S1	REAL300004549120	1	45	0.0	-70.01	346.27	7.32	-62.69
C[C@H]1C[N@@H+](C2CCOCC2)CCN1C(=O)C1=CC=CC(C(=O)[O-])=N1	REAL300004549121	0	47	0.0	-54.19	348.33	7.07	-47.12
C[C@H]1C[N@H+](C2CCOCC2)CCN1C(=O)C1=CC=CC(C(=O)[O-])=N1	REAL300004549121	1	47	0.0	-54.57	350.27	7.26	-47.31
C[C@H]1C[N@@H+](C2CCOCC2)CCN1C(=O)CCC1=CC=C(C(=O)[O-])C=C1	REAL300004549122	0	54	0.0	-81.62	399.45	9.87	-71.75
C[C@H]1C[N@H+](C2CCOCC2)CCN1C(=O)CCC1=CC=C(C(=O)[O-])C=C1	REAL300004549122	1	54	0.0	-81.50	401.26	10.04	-71.46
C[C@H]1C[N@@H+](C2CCOCC2)CCN1C(=O)C1=CC=NC(C(=O)[O-])=C1	REAL300004549123	0	47	0.0	-92.67	346.78	6.18	-86.49
C[C@H]1C[N@H+](C2CCOCC2)CCN1C(=O)C1=CC=NC(C(=O)[O-])=C1	REAL300004549123	1	47	0.0	-70.05	348.50	6.36	-63.69
C[C@H]1C[N@@H+](C2CCOCC2)CCN1C(=O)C=CC1=CC=C(C(=O)[O-])C=C1	REAL300004549124	0	52	0.0	-82.81	386.85	9.53	-73.28
C[C@H]1C[N@H+](C2CCOCC2)CCN1C(=O)C=CC1=CC=C(C(=O)[O-])C=C1	REAL300004549124	1	52	0.0	-82.14	388.63	9.75	-72.39
C[C@H]1C[N@@H+](C2CCOCC2)CCN1C(=O)C1=CC(C(=O)[O-])=CC([N+](=O)[O-])=C1	REAL300004549125	0	50	0.0	-81.22	378.96	8.61	-72.61
C[C@H]1C[N@H+](C2CCOCC2)CCN1C(=O)C1=CC(C(=O)[O-])=CC([N+](=O)[O-])=C1	REAL300004549125	1	50	0.0	-62.28	381.61	8.80	-53.48
C[C@H]1C[N@@H+](C2CCOCC2)CCN1C(=O)C1=CC(C(=O)[O-])=CC([N+](=O)[O-])=C1	REAL300004549126	0	50	0.0	-81.22	378.96	8.61	-72.61
C[C@H]1C[N@H+](C2CCOCC2)CCN1C(=O)C1=CC(C(=O)[O-])=CC([N+](=O)[O-])=C1	REAL300004549126	1	50	0.0	-62.28	381.61	8.80	-53.48
C[C@H]1C[N@@H+](C2CCOCC2)CCN1C(=O)C1=CC=C(C(=O)[O-])O1	REAL300004549127	0	45	0.0	-61.51	336.85	6.77	-54.74
C[C@H]1C[N@H+](C2CCOCC2)CCN1C(=O)C1=CC=C(C(=O)[O-])O1	REAL300004549127	1	45	0.0	-60.12	338.42	6.84	-53.28
C[C@H]1C[N@@H+](C2CCOCC2)CCN1C(=O)CCC1=CC=CC=C1C(=O)[O-]	REAL300004549128	0	54	0.0	-68.39	391.16	9.58	-58.81
C[C@H]1C[N@H+](C2CCOCC2)CCN1C(=O)CCC1=CC=CC=C1C(=O)[O-]	REAL300004549128	1	54	0.0	-72.91	392.29	9.77	-63.14
CC1=CC(C(=O)N2CC[N@H+](C3CCOCC3)C[C@@H]2C)=CC(C)=C1OCC(=O)[O-]	REAL300004549129	0	58	0.0	-81.71	425.86	9.76	-71.95
CC1=CC(C(=O)N2CC[N@@H+](C3CCOCC3)C[C@@H]2C)=CC(C)=C1OCC(=O)[O-]	REAL300004549129	1	58	0.0	-78.10	430.65	10.04	-68.06
C[C@H]1C[N@@H+](C2CCOCC2)CCN1C(=O)CC1=CC=CC(C(=O)[O-])=C1	REAL300004549130	0	51	0.0	-85.67	378.06	9.05	-76.62
C[C@H]1C[N@H+](C2CCOCC2)CCN1C(=O)CC1=CC=CC(C(=O)[O-])=C1	REAL300004549130	1	51	0.0	-89.79	379.92	9.23	-80.56
C[C@H]1C[N@@H+](C2CCOCC2)CCN1C(=O)C1CCCC(C(=O)[O-])C1	REAL300004549131	0	54	0.0	-89.32	368.38	8.12	-81.20
C[C@H]1C[N@H+](C2CCOCC2)CCN1C(=O)C1CCCC(C(=O)[O-])C1	REAL300004549131	1	54	0.0	-66.95	380.53	8.61	-58.34
C[C@H]1C[N@@H+](C2CCOCC2)CCN1C(=O)C1=CC=C(C(=O)[O-])N=C1	REAL300004549132	0	47	0.0	-76.79	346.65	6.08	-70.71
C[C@H]1C[N@H+](C2CCOCC2)CCN1C(=O)C1=CC=C(C(=O)[O-])N=C1	REAL300004549132	1	47	0.0	-79.41	350.13	6.40	-73.01
C[C@H]1C[N@@H+](C2CCOCC2)CCN1C(=O)C1=CC=C(C(=O)[O-])C=N1	REAL300004549133	0	47	0.0	-64.46	348.39	7.01	-57.45
C[C@H]1C[N@H+](C2CCOCC2)CCN1C(=O)C1=CC=C(C(=O)[O-])C=N1	REAL300004549133	1	47	0.0	-63.90	349.51	7.28	-56.62
C[C@H]1C[N@@H+](C2CCOCC2)CCN1C(=O)CC(C)(C)CC(=O)[O-]	REAL300004549134	0	53	0.0	-76.78	362.61	7.78	-69.00
C[C@H]1C[N@H+](C2CCOCC2)CCN1C(=O)CC(C)(C)CC(=O)[O-]	REAL300004549134	1	53	0.0	-76.49	364.35	7.98	-68.51
C[C@H]1C[N@@H+](C2CCOCC2)CCN1C(=O)C1=CC=C(C(=O)[O-])C=C1F	REAL300004549135	0	48	0.0	-77.23	356.06	7.97	-69.26
C[C@H]1C[N@H+](C2CCOCC2)CCN1C(=O)C1=CC=C(C(=O)[O-])C=C1F	REAL300004549135	1	48	0.0	-73.89	361.53	8.27	-65.62
C[C@H]1C[N@@H+](C2CCOCC2)CCN1C(=O)C1=CN=C(C(=O)[O-])C=N1	REAL300004549136	0	46	0.0	-68.31	343.97	5.15	-63.16
C[C@H]1C[N@H+](C2CCOCC2)CCN1C(=O)C1=CN=C(C(=O)[O-])C=N1	REAL300004549136	1	46	0.0	-67.81	345.21	5.43	-62.38
C[C@H]1C[N@@H+](C2CCOCC2)CCN1C(=O)[C@H]1CC[C@H](C(=O)[O-])CC1	REAL300004549137	0	54	0.0	-76.49	376.04	8.33	-68.16
C[C@H]1C[N@H+](C2CCOCC2)CCN1C(=O)[C@H]1CC[C@H](C(=O)[O-])CC1	REAL300004549137	1	54	0.0	-76.81	381.32	8.66	-68.15
C[C@H]1C[N@@H+](C2CCOCC2)CCN1C(=O)C1CCC(C(=O)[O-])CC1	REAL300004549138	0	54	0.0	-82.59	368.98	8.17	-74.42
C[C@H]1C[N@H+](C2CCOCC2)CCN1C(=O)C1CCC(C(=O)[O-])CC1	REAL300004549138	1	54	0.0	-86.15	371.26	8.36	-77.79
C[C@H]1C[N@@H+](C2CCOCC2)CCN1C(=O)CC1=CC=C(C(=O)[O-])C=C1	REAL300004549139	0	51	0.0	-91.26	378.05	9.07	-82.19
C[C@H]1C[N@H+](C2CCOCC2)CCN1C(=O)CC1=CC=C(C(=O)[O-])C=C1	REAL300004549139	1	51	0.0	-91.28	379.86	9.23	-82.05
C[C@H]1C[N@@H+](C2CCOCC2)CCN1C(=O)CN1C=C(C(=O)[O-])N=N1	REAL300004549140	0	47	0.0	-92.35	355.18	4.99	-87.36
C[C@H]1C[N@H+](C2CCOCC2)CCN1C(=O)CN1C=C(C(=O)[O-])N=N1	REAL300004549140	1	47	0.0	-92.79	357.06	5.17	-87.62
CC1=NC(C(=O)N2CC[N@H+](C3CCOCC3)C[C@@H]2C)=CC=C1C(=O)[O-]	REAL300004549141	0	50	0.0	-67.45	368.23	7.58	-59.87
CC1=NC(C(=O)N2CC[N@@H+](C3CCOCC3)C[C@@H]2C)=CC=C1C(=O)[O-]	REAL300004549141	1	50	0.0	-67.11	370.16	7.94	-59.17
C[C@H]1C[N@@H+](C2CCOCC2)CCN1C(=O)C1=CC=C(C(=O)[O-])C=C1	REAL300004549142	0	48	0.0	-76.81	351.01	7.94	-68.87
C[C@H]1C[N@H+](C2CCOCC2)CCN1C(=O)C1=CC=C(C(=O)[O-])C=C1	REAL300004549142	1	48	0.0	-74.77	355.47	8.21	-66.56
C[C@H]1C[N@@H+](C2CCOCC2)CCN1C(=O)[C@H]1CC[C@@H](C(=O)[O-])C1	REAL300004549143	0	51	0.0	-85.75	360.63	7.84	-77.91
C[C@H]1C[N@H+](C2CCOCC2)CCN1C(=O)[C@H]1CC[C@@H](C(=O)[O-])C1	REAL300004549143	1	51	0.0	-85.57	360.18	7.92	-77.65
C[C@H]1C[N@@H+](C2CCOCC2)CCN1C(=O)C1=CC=CC(CC(=O)[O-])=C1	REAL300004549144	0	51	0.0	-82.91	373.18	8.71	-74.20
C[C@H]1C[N@H+](C2CCOCC2)CCN1C(=O)C1=CC=CC(CC(=O)[O-])=C1	REAL300004549144	1	51	0.0	-81.00	376.65	8.95	-72.05
C[C@H]1C[N@@H+](C2CCOCC2)CCN1C(=O)C1=C(CC(=O)[O-])OC=C1	REAL300004549145	0	48	0.0	-81.76	355.32	7.02	-74.74
C[C@H]1C[N@H+](C2CCOCC2)CCN1C(=O)C1=C(CC(=O)[O-])OC=C1	REAL300004549145	1	48	0.0	-67.96	356.50	7.25	-60.71
CC1=COC(CC(=O)[O-])=C1C(=O)N1CC[N@H+](C2CCOCC2)C[C@@H]1C	REAL300004549146	0	51	0.0	-75.58	382.94	7.88	-67.70
CC1=COC(CC(=O)[O-])=C1C(=O)N1CC[N@@H+](C2CCOCC2)C[C@@H]1C	REAL300004549146	1	51	0.0	-45.07	375.76	7.76	-37.31
C[C@H]1C[N@@H+](C2CCOCC2)CCN1C(=O)C1=CC(C(=O)[O-])=CC=N1	REAL300004549147	0	47	0.0	-75.22	348.05	7.13	-68.09
C[C@H]1C[N@H+](C2CCOCC2)CCN1C(=O)C1=CC(C(=O)[O-])=CC=N1	REAL300004549147	1	47	0.0	-74.30	349.71	7.30	-67.00
C[C@H]1C[N@@H+](C2CCOCC2)CCN1C(=O)CC1CCC(C(=O)[O-])CC1	REAL300004549148	0	57	0.0	-84.75	398.18	9.33	-75.42
C[C@H]1C[N@H+](C2CCOCC2)CCN1C(=O)CC1CCC(C(=O)[O-])CC1	REAL300004549148	1	57	0.0	-72.74	391.67	9.24	-63.50
C[C@H]1C[N@@H+](C2CCOCC2)CCN1C(=O)CC(C)(C)CC(=O)[O-]	REAL300004549149	0	53	0.0	-76.78	362.61	7.78	-69.00
C[C@H]1C[N@H+](C2CCOCC2)CCN1C(=O)CC(C)(C)CC(=O)[O-]	REAL300004549149	1	53	0.0	-76.49	364.35	7.98	-68.51
CC(CC(=O)[O-])CC(=O)N1CC[N@@H+](C2CCOCC2)C[C@@H]1C	REAL300004549150	0	50	0.0	-78.92	354.64	7.62	-71.30
CC(CC(=O)[O-])CC(=O)N1CC[N@H+](C2CCOCC2)C[C@@H]1C	REAL300004549150	1	50	0.0	-78.90	352.75	7.43	-71.47
C[C@H]1C[N@@H+](C2CCOCC2)CCN1C(=O)C1=CC=NC2=C(C(=O)[O-])C=NN21	REAL300004549151	0	50	0.0	-78.97	373.40	7.56	-71.41
C[C@H]1C[N@H+](C2CCOCC2)CCN1C(=O)C1=CC=NC2=C(C(=O)[O-])C=NN21	REAL300004549151	1	50	0.0	-87.29	383.31	7.22	-80.07
C[C@H]1C[N@@H+](C2CCOCC2)CCN1C(=O)C1=C(CC(=O)[O-])C2=CC=CC=C2N1	REAL300004549152	0	55	0.0	-75.80	404.10	9.20	-66.60
C[C@H]1C[N@H+](C2CCOCC2)CCN1C(=O)C1=C(CC(=O)[O-])C2=CC=CC=C2N1	REAL300004549152	1	55	0.0	-79.64	411.53	8.86	-70.78
C[C@H]1C[N@@H+](C2CCOCC2)CCN1C(=O)C1=NOC(C(=O)[O-])=C1	REAL300004549153	0	44	0.0	-64.57	331.06	6.14	-58.43
C[C@H]1C[N@H+](C2CCOCC2)CCN1C(=O)C1=NOC(C(=O)[O-])=C1	REAL300004549153	1	44	0.0	-63.90	332.86	6.35	-57.55
CC1=C(C(=O)N2CC[N@H+](C3CCOCC3)C[C@@H]2C)C=C(C(=O)[O-])O1	REAL300004549154	0	48	0.0	-68.34	356.53	7.25	-61.09
CC1=C(C(=O)N2CC[N@@H+](C3CCOCC3)C[C@@H]2C)C=C(C(=O)[O-])O1	REAL300004549154	1	48	0.0	-68.03	358.96	7.47	-60.56
CC1=C(C(=O)[O-])OC(C(=O)N2CC[N@H+](C3CCOCC3)C[C@@H]2C)=C1	REAL300004549155	0	48	0.0	-60.00	354.67	7.21	-52.79
CC1=C(C(=O)[O-])OC(C(=O)N2CC[N@@H+](C3CCOCC3)C[C@@H]2C)=C1	REAL300004549155	1	48	0.0	-60.02	356.33	7.42	-52.60
C[C@H]1C[N@@H+](C2CCOCC2)CCN1C(=O)CN1C=C(C(=O)[O-])C=N1	REAL300004549156	0	48	0.0	-88.02	360.03	6.46	-81.56
C[C@H]1C[N@H+](C2CCOCC2)CCN1C(=O)CN1C=C(C(=O)[O-])C=N1	REAL300004549156	1	48	0.0	-87.99	361.95	6.65	-81.34
C[C@H]1C[N@@H+](C2CCOCC2)CCN1C(=O)C1=CC=C(C=CC(=O)[O-])O1	REAL300004549157	0	49	0.0	-64.62	369.87	7.84	-56.78
C[C@H]1C[N@H+](C2CCOCC2)CCN1C(=O)C1=CC=C(C=CC(=O)[O-])O1	REAL300004549157	1	49	0.0	-65.35	371.86	8.19	-57.16
C[C@H]1C[N@@H+](C2CCOCC2)CCN1C(=O)C1=CC=C(OCC(=O)[O-])C=C1	REAL300004549158	0	52	0.0	-77.25	382.01	8.22	-69.03
C[C@H]1C[N@H+](C2CCOCC2)CCN1C(=O)C1=CC=C(OCC(=O)[O-])C=C1	REAL300004549158	1	52	0.0	-76.32	384.45	8.43	-67.89
C[C@H]1C[N@@H+](C2CCOCC2)CCN1C(=O)CCSCC(=O)[O-]	REAL300004549159	0	48	0.0	-74.55	363.19	7.57	-66.98
C[C@H]1C[N@H+](C2CCOCC2)CCN1C(=O)CCSCC(=O)[O-]	REAL300004549159	1	48	0.0	-74.32	365.02	7.76	-66.56
C[C@H]1C[N@@H+](C2CCOCC2)CCN1C(=O)C1=CC=C(C(=O)[O-])C=N1	REAL300004549160	0	47	0.0	-64.46	348.39	7.01	-57.45
C[C@H]1C[N@H+](C2CCOCC2)CCN1C(=O)C1=CC=C(C(=O)[O-])C=N1	REAL300004549160	1	47	0.0	-63.90	349.51	7.28	-56.62
C[C@H]1C[N@@H+](C2CCOCC2)CCN1C(=O)COCC(=O)[O-]	REAL300004549161	0	45	0.0	-82.01	332.31	6.11	-75.90
C[C@H]1C[N@H+](C2CCOCC2)CCN1C(=O)COCC(=O)[O-]	REAL300004549161	1	45	0.0	-81.98	334.18	6.44	-75.54
C[C@H]1C[N@@H+](C2CCOCC2)CCN1C(=O)C1=CC(C(=O)[O-])=NN1C	REAL300004549162	0	48	0.0	-73.18	352.98	5.71	-67.47
C[C@H]1C[N@H+](C2CCOCC2)CCN1C(=O)C1=CC(C(=O)[O-])=NN1C	REAL300004549162	1	48	0.0	-71.92	353.84	5.89	-66.03
C[C@@H]1C[C@H](C(=O)N2CC[N@@H+](C3CCOCC3)C[C@@H]2C)O[C@H]1C(=O)[O-]	REAL300004549163	0	52	0.0	-82.59	373.54	7.86	-74.73
C[C@@H]1C[C@H](C(=O)N2CC[N@H+](C3CCOCC3)C[C@@H]2C)O[C@H]1C(=O)[O-]	REAL300004549163	1	52	0.0	-84.58	372.31	7.58	-77.00
C[C@H]1C[N@@H+](C2CCOCC2)CCN1C(=O)C1=CC=C(CC(=O)[O-])C=C1	REAL300004549164	0	51	0.0	-76.31	373.17	8.71	-67.60
C[C@H]1C[N@H+](C2CCOCC2)CCN1C(=O)C1=CC=C(CC(=O)[O-])C=C1	REAL300004549164	1	51	0.0	-67.11	377.62	8.99	-58.12
C[C@H]1C[N@@H+](C2CCOCC2)CCN1C(=O)C1=CC=C(C=CC(=O)[O-])C=C1	REAL300004549165	0	52	0.0	-79.19	383.10	9.22	-69.97
C[C@H]1C[N@H+](C2CCOCC2)CCN1C(=O)C1=CC=C(C=CC(=O)[O-])C=C1	REAL300004549165	1	52	0.0	-77.95	387.57	9.49	-68.46
C[C@H]1C[N@@H+](C2CCOCC2)CCN1C(=O)C=CC1=CC(C(=O)[O-])=CO1	REAL300004549166	0	49	0.0	-78.97	371.36	7.77	-71.20
C[C@H]1C[N@H+](C2CCOCC2)CCN1C(=O)C=CC1=CC(C(=O)[O-])=CO1	REAL300004549166	1	49	0.0	-78.30	373.17	7.97	-70.33
C[C@H]1C[N@@H+](C2CCOCC2)CCN1C(=O)COCC1=C(C(=O)[O-])N=CO1	REAL300004549167	0	51	0.0	-88.19	386.15	4.00	-84.19
C[C@H]1C[N@H+](C2CCOCC2)CCN1C(=O)COCC1=C(C(=O)[O-])N=CO1	REAL300004549167	1	51	0.0	-84.83	387.97	4.34	-80.49
C[C@H]1C[N@@H+](C2CCOCC2)CCN1C(=O)C=CC1=CC=C(C(=O)[O-])O1	REAL300004549168	0	49	0.0	-70.67	372.93	8.13	-62.54
C[C@H]1C[N@H+](C2CCOCC2)CCN1C(=O)C=CC1=CC=C(C(=O)[O-])O1	REAL300004549168	1	49	0.0	-70.32	374.77	8.34	-61.98
C[C@H]1C[N@@H+](C2CCOCC2)CCN1C(=O)[C@H]1CC[C@@H](C(=O)[O-])C1	REAL300004549169	0	51	0.0	-85.75	360.63	7.84	-77.91
C[C@H]1C[N@H+](C2CCOCC2)CCN1C(=O)[C@H]1CC[C@@H](C(=O)[O-])C1	REAL300004549169	1	51	0.0	-85.57	360.18	7.92	-77.65
CC1=CC=C(C(=O)N2CC[N@H+](C3CCOCC3)C[C@@H]2C)C=C1C(=O)[O-]	REAL300004549170	0	51	0.0	-91.61	370.41	8.55	-83.06
CC1=CC=C(C(=O)N2CC[N@@H+](C3CCOCC3)C[C@@H]2C)C=C1C(=O)[O-]	REAL300004549170	1	51	0.0	-62.97	370.42	8.71	-54.26
C[C@H]1C[N@@H+](C2CCOCC2)CCN1C(=O)C1=CN=CC(C(=O)[O-])=C1	REAL300004549171	0	47	0.0	-81.09	345.94	6.06	-75.03
C[C@H]1C[N@H+](C2CCOCC2)CCN1C(=O)C1=CN=CC(C(=O)[O-])=C1	REAL300004549171	1	47	0.0	-74.54	350.48	6.31	-68.23
CC1=NC=C(C(=O)[O-])C=C1C(=O)N1CC[N@H+](C2CCOCC2)C[C@@H]1C	REAL300004549172	0	50	0.0	-65.57	368.44	6.84	-58.73
CC1=NC=C(C(=O)[O-])C=C1C(=O)N1CC[N@@H+](C2CCOCC2)C[C@@H]1C	REAL300004549172	1	50	0.0	-64.99	368.22	7.01	-57.98
C[C@H]1C[N@@H+](C2CCOCC2)CCN1C(=O)CN1C=CC(C(=O)[O-])=N1	REAL300004549173	0	48	0.0	-97.92	359.39	6.49	-91.43
C[C@H]1C[N@H+](C2CCOCC2)CCN1C(=O)CN1C=CC(C(=O)[O-])=N1	REAL300004549173	1	48	0.0	-101.27	361.27	6.67	-94.60
C[C@H]1C[N@@H+](C2CCOCC2)CCN1C(=O)CCCN1C=CC(C(=O)[O-])=N1	REAL300004549174	0	54	0.0	-97.82	402.99	7.90	-89.92
C[C@H]1C[N@H+](C2CCOCC2)CCN1C(=O)CCCN1C=CC(C(=O)[O-])=N1	REAL300004549174	1	54	0.0	-100.13	404.93	8.09	-92.04
C[C@H]1C[N@@H+](C2CCOCC2)CCN1C(=O)[C@H]1CC[C@H]1C(=O)[O-]	REAL300004549175	0	48	0.0	-80.57	339.01	7.33	-73.24
C[C@H]1C[N@H+](C2CCOCC2)CCN1C(=O)[C@H]1CC[C@H]1C(=O)[O-]	REAL300004549175	1	48	0.0	-78.10	340.72	8.15	-69.95
C[C@H]1C[N@@H+](C2CCOCC2)CCN1C(=O)[C@H]1CC[C@@H](CCC(=O)[O-])O1	REAL300004549176	0	55	0.0	-88.70	394.52	8.01	-80.69
C[C@H]1C[N@H+](C2CCOCC2)CCN1C(=O)[C@H]1CC[C@@H](CCC(=O)[O-])O1	REAL300004549176	1	55	0.0	-87.61	396.13	8.32	-79.29
C[C@H]1C[N@@H+](C2CCOCC2)CCN1C(=O)CC[C@@H]1C[C@H](C(=O)[O-])CO1	REAL300004549177	0	55	0.0	-77.68	396.28	7.16	-70.52
C[C@H]1C[N@H+](C2CCOCC2)CCN1C(=O)CC[C@@H]1C[C@H](C(=O)[O-])CO1	REAL300004549177	1	55	0.0	-77.96	397.34	7.37	-70.59
C[C@H]1C[N@@H+](C2CCOCC2)CCN1C(=O)[C@H]1CC[C@H]1C(=O)[O-]	REAL300004549178	0	48	0.0	-80.57	339.01	7.33	-73.24
C[C@H]1C[N@H+](C2CCOCC2)CCN1C(=O)[C@H]1CC[C@H]1C(=O)[O-]	REAL300004549178	1	48	0.0	-78.10	340.72	8.15	-69.95
CC1=C(C(=O)N2CC[N@H+](C3CCOCC3)C[C@@H]2C)OC(C(=O)[O-])=C1	REAL300004549179	0	48	0.0	-60.85	354.36	7.33	-53.52
CC1=C(C(=O)N2CC[N@@H+](C3CCOCC3)C[C@@H]2C)OC(C(=O)[O-])=C1	REAL300004549179	1	48	0.0	-60.22	356.11	7.52	-52.70
C[C@H]1C[N@@H+](C2CCOCC2)CCN1C(=O)[C@@H]1C2C=CC(CC2)[C@@H]1C(=O)[O-]	REAL300004549180	0	56	0.0	-54.86	379.66	9.38	-45.48
C[C@H]1C[N@H+](C2CCOCC2)CCN1C(=O)[C@@H]1C2C=CC(CC2)[C@@H]1C(=O)[O-]	REAL300004549180	1	56	0.0	-76.23	377.72	9.83	-66.40
CC(C)C(C(=O)[O-])C(=O)N1CC[N@@H+](C2CCOCC2)C[C@@H]1C	REAL300004549181	0	50	0.0	-45.27	343.71	7.25	-38.02
CC(C)C(C(=O)[O-])C(=O)N1CC[N@H+](C2CCOCC2)C[C@@H]1C	REAL300004549181	1	50	0.0	-49.26	349.48	7.17	-42.09
C[C@H]1C[N@@H+](C2CCOCC2)CCN1C(=O)[C@H]1CCCC[C@H]1C(=O)[O-]	REAL300004549182	0	54	0.0	-81.39	365.85	8.40	-72.99
C[C@H]1C[N@H+](C2CCOCC2)CCN1C(=O)[C@H]1CCCC[C@H]1C(=O)[O-]	REAL300004549182	1	54	0.0	-63.46	368.78	8.95	-54.51
C[C@H]1CN(C2CCOCC2)CCN1C(=O)C[N@@H+]1CCCC(C(=O)[O-])C1	REAL300004549183	1	56	0.0	-44.20	382.24	5.76	-38.44
C[C@H]1CN(C2CCOCC2)CCN1C(=O)C[N@H+]1CCCC(C(=O)[O-])C1	REAL300004549183	1	56	0.0	-48.26	393.20	6.39	-41.87
C[C@H]1C[N@@H+](C2CCOCC2)CCN1C(=O)C1=C(CC(=O)[O-])C2=CC=CC=C2N1	REAL300004549184	0	55	0.0	-75.80	404.10	9.20	-66.60
C[C@H]1C[N@H+](C2CCOCC2)CCN1C(=O)C1=C(CC(=O)[O-])C2=CC=CC=C2N1	REAL300004549184	1	55	0.0	-79.64	411.53	8.86	-70.78
C[C@H]1C[N@@H+](C2CCOCC2)CCN1C(=O)CN1C=C(C(=O)[O-])C2=CC=CC=C21	REAL300004549185	0	55	0.0	-98.85	411.49	10.42	-88.43
C[C@H]1C[N@H+](C2CCOCC2)CCN1C(=O)CN1C=C(C(=O)[O-])C2=CC=CC=C21	REAL300004549185	1	55	0.0	-101.39	413.27	10.64	-90.75
C[C@H]1C[N@@H+](C2CCOCC2)CCN1C(=O)C1CC2(CC2C(=O)[O-])C1	REAL300004549186	0	52	0.0	-80.66	374.48	8.68	-71.98
C[C@H]1C[N@H+](C2CCOCC2)CCN1C(=O)C1CC2(CC2C(=O)[O-])C1	REAL300004549186	1	52	0.0	-87.45	378.03	8.88	-78.57
C[C@H]1C[N@@H+](C2CCOCC2)CCN1C(=O)[C@H]1C[C@@H](C(=O)[O-])C1	REAL300004549187	0	48	0.0	-80.87	345.14	7.36	-73.51
C[C@H]1C[N@H+](C2CCOCC2)CCN1C(=O)[C@H]1C[C@@H](C(=O)[O-])C1	REAL300004549187	1	48	0.0	-81.91	346.58	7.51	-74.40
CC(C)[C@@]1(C(=O)[O-])C[C@@H]1C(=O)N1CC[N@@H+](C2CCOCC2)C[C@@H]1C	REAL300004549188	0	54	0.0	-82.16	385.94	9.58	-72.58
CC(C)[C@@]1(C(=O)[O-])C[C@@H]1C(=O)N1CC[N@H+](C2CCOCC2)C[C@@H]1C	REAL300004549188	1	54	0.0	-84.48	383.42	9.24	-75.24
CC1=CC=C(C(=O)[O-])C=C1C(=O)N1CC[N@H+](C2CCOCC2)C[C@@H]1C	REAL300004549189	0	51	0.0	-66.32	372.13	8.62	-57.70
CC1=CC=C(C(=O)[O-])C=C1C(=O)N1CC[N@@H+](C2CCOCC2)C[C@@H]1C	REAL300004549189	1	51	0.0	-67.29	372.95	8.82	-58.47
C[C@H]1C[N@@H+](C2CCOCC2)CCN1C(=O)C1CC(C)(C(=O)[O-])C1	REAL300004549190	0	51	0.0	-65.54	361.76	7.70	-57.84
C[C@H]1C[N@H+](C2CCOCC2)CCN1C(=O)C1CC(C)(C(=O)[O-])C1	REAL300004549190	1	51	0.0	-79.61	364.30	7.91	-71.70
C[C@H]1C[N@@H+](C2CCOCC2)CCN1C(=O)C1=CC(C(=O)[O-])=NN1	REAL300004549191	0	45	0.0	-82.44	334.24	4.84	-77.60
C[C@H]1C[N@H+](C2CCOCC2)CCN1C(=O)C1=CC(C(=O)[O-])=NN1	REAL300004549191	1	45	0.0	-80.89	335.79	4.99	-75.90
CC1=C(C(=O)[O-])C=NC=C1C(=O)N1CC[N@H+](C2CCOCC2)C[C@@H]1C	REAL300004549192	0	50	0.0	-73.47	362.25	6.67	-66.80
CC1=C(C(=O)[O-])C=NC=C1C(=O)N1CC[N@@H+](C2CCOCC2)C[C@@H]1C	REAL300004549192	1	50	0.0	-71.94	363.39	6.87	-65.07
CCCC(C(=O)[O-])C(=O)N1CC[N@@H+](C2CCOCC2)C[C@@H]1C	REAL300004549193	0	50	0.0	-57.63	357.32	7.55	-50.08
CCCC(C(=O)[O-])C(=O)N1CC[N@H+](C2CCOCC2)C[C@@H]1C	REAL300004549193	1	50	0.0	-59.11	358.24	7.41	-51.70
CC1=CC(C(=O)[O-])=CC=C1C(=O)N1CC[N@H+](C2CCOCC2)C[C@@H]1C	REAL300004549194	0	51	0.0	-75.95	371.31	8.65	-67.30
CC1=CC(C(=O)[O-])=CC=C1C(=O)N1CC[N@@H+](C2CCOCC2)C[C@@H]1C	REAL300004549194	1	51	0.0	-75.07	372.98	8.84	-66.23
C[C@H]1C[N@@H+](C2CCOCC2)CCN1C(=O)C1=CC=C(C(=O)[O-])C=C1Cl	REAL300004549195	0	48	0.0	-75.50	364.34	8.41	-67.09
C[C@H]1C[N@H+](C2CCOCC2)CCN1C(=O)C1=CC=C(C(=O)[O-])C=C1Cl	REAL300004549195	1	48	0.0	-72.69	370.17	8.69	-64.00
C[C@H]1C[N@@H+](C2CCOCC2)CCN1C(=O)C1CC2(CC(C(=O)[O-])C2)C1	REAL300004549196	0	55	0.0	-77.95	392.72	9.17	-68.78
C[C@H]1C[N@H+](C2CCOCC2)CCN1C(=O)C1CC2(CC(C(=O)[O-])C2)C1	REAL300004549196	1	55	0.0	-77.65	394.84	9.35	-68.30
COC1=CC(C(=O)[O-])=NC(C(=O)N2CC[N@@H+](C3CCOCC3)C[C@@H]2C)=C1	REAL300004549197	0	51	0.0	-53.36	380.07	6.56	-46.80
COC1=CC(C(=O)[O-])=NC(C(=O)N2CC[N@H+](C3CCOCC3)C[C@@H]2C)=C1	REAL300004549197	1	51	0.0	-53.93	378.31	6.42	-47.51
C[C@H]1C[N@@H+](C2CCOCC2)CCN1C(=O)C1=CC=C(C(=O)[O-])N1C	REAL300004549198	0	49	0.0	-77.31	353.69	7.23	-70.08
C[C@H]1C[N@H+](C2CCOCC2)CCN1C(=O)C1=CC=C(C(=O)[O-])N1C	REAL300004549198	1	49	0.0	-76.41	354.24	7.42	-68.99
C[C@H]1C[N@@H+](C2CCOCC2)CCN1C(=O)C1=CC=C(CCC(=O)[O-])C=C1	REAL300004549199	0	54	0.0	-77.19	394.57	9.51	-67.68
C[C@H]1C[N@H+](C2CCOCC2)CCN1C(=O)C1=CC=C(CCC(=O)[O-])C=C1	REAL300004549199	1	54	0.0	-75.19	397.01	9.72	-65.47
C[C@H]1C[N@@H+](C2CCOCC2)CCN1C(=O)CC1(CC(=O)[O-])CC1	REAL300004549200	0	51	0.0	-62.85	366.73	8.09	-54.76
C[C@H]1C[N@H+](C2CCOCC2)CCN1C(=O)CC1(CC(=O)[O-])CC1	REAL300004549200	1	51	0.0	-68.20	369.11	8.31	-59.89
C[C@H]1C[N@@H+](C2CCOCC2)CCN1C(=O)C1CC2(C1)C(C(=O)[O-])C2(F)F	REAL300004549201	0	52	0.0	-83.49	381.95	9.31	-74.18
C[C@H]1C[N@H+](C2CCOCC2)CCN1C(=O)C1CC2(C1)C(C(=O)[O-])C2(F)F	REAL300004549201	1	52	0.0	-78.36	388.12	8.97	-69.39
C[C@H]1C[N@@H+](C2CCOCC2)CCN1C(=O)C1=CSC(C(=O)[O-])=N1	REAL300004549202	0	44	0.0	-54.48	340.05	6.01	-48.47
C[C@H]1C[N@H+](C2CCOCC2)CCN1C(=O)C1=CSC(C(=O)[O-])=N1	REAL300004549202	1	44	0.0	-52.89	341.59	6.17	-46.72
COC(C(=O)[O-])C(=O)N1CC[N@@H+](C2CCOCC2)C[C@@H]1C	REAL300004549203	0	45	0.0	-57.51	328.04	5.92	-51.59
COC(C(=O)[O-])C(=O)N1CC[N@H+](C2CCOCC2)C[C@@H]1C	REAL300004549203	1	45	0.0	-57.06	324.26	5.53	-51.53
C[C@H]1C[N@@H+](C2CCOCC2)CCN1C(=O)[C@@]1(C)C[C@H]1C(=O)[O-]	REAL300004549204	0	48	0.0	-80.21	342.20	7.86	-72.35
C[C@H]1C[N@H+](C2CCOCC2)CCN1C(=O)[C@@]1(C)C[C@H]1C(=O)[O-]	REAL300004549204	1	48	0.0	-48.89	340.81	7.05	-41.84
CC1=C(C(=O)N2CC[N@H+](C3CCOCC3)C[C@@H]2C)C=C(C(=O)[O-])S1	REAL300004549205	0	48	0.0	-63.58	361.07	7.80	-55.78
CC1=C(C(=O)N2CC[N@@H+](C3CCOCC3)C[C@@H]2C)C=C(C(=O)[O-])S1	REAL300004549205	1	48	0.0	-66.62	365.85	8.06	-58.56
C[C@H]1C[N@@H+](C2CCOCC2)CCN1C(=O)C1=CC2=C(SC(C(=O)[O-])=C2)S1	REAL300004549206	1	48	0.0	-79.94	380.87	8.54	-71.40
C[C@H]1C[N@H+](C2CCOCC2)CCN1C(=O)C1=CC2=C(SC(C(=O)[O-])=C2)S1	REAL300004549206	1	48	0.0	-78.64	383.03	8.76	-69.88
COC1=CC(C(=O)[O-])=C(Cl)C(C(=O)N2CC[N@@H+](C3CCOCC3)C[C@@H]2C)=C1	REAL300004549207	0	52	0.0	-74.40	395.36	7.86	-66.54
COC1=CC(C(=O)[O-])=C(Cl)C(C(=O)N2CC[N@H+](C3CCOCC3)C[C@@H]2C)=C1	REAL300004549207	1	52	0.0	-79.10	389.90	7.61	-71.49
C[C@H]1C[N@@H+](C2CCOCC2)CCN1C(=O)C1=CC2=C(C(=O)[O-])C=CC=C2S1	REAL300004549208	0	51	0.0	-88.34	384.98	9.20	-79.14
C[C@H]1C[N@H+](C2CCOCC2)CCN1C(=O)C1=CC2=C(C(=O)[O-])C=CC=C2S1	REAL300004549208	1	51	0.0	-86.11	387.31	9.42	-76.69
C[C@H]1C[N@@H+](C2CCOCC2)CCN1C(=O)CCC1=CC=CN=C1C(=O)[O-]	REAL300004549209	0	53	0.0	-73.34	387.11	7.81	-65.53
C[C@H]1C[N@H+](C2CCOCC2)CCN1C(=O)CCC1=CC=CN=C1C(=O)[O-]	REAL300004549209	1	53	0.0	-70.17	388.13	8.04	-62.13
C[C@H]1C[N@@H+](C2CCOCC2)CCN1C(=O)/C=C/C1=CC=C(C(=O)[O-])C=C1	REAL300004549210	0	52	0.0	-82.82	386.85	9.53	-73.29
C[C@H]1C[N@H+](C2CCOCC2)CCN1C(=O)/C=C/C1=CC=C(C(=O)[O-])C=C1	REAL300004549210	1	52	0.0	-82.20	388.63	9.72	-72.48
C[C@H]1C[N@@H+](C2CCOCC2)CCN1C(=O)C1=CC2=C(N1)C(C(=O)[O-])=CS2	REAL300004549211	0	49	0.0	-65.30	375.64	7.54	-57.76
C[C@H]1C[N@H+](C2CCOCC2)CCN1C(=O)C1=CC2=C(N1)C(C(=O)[O-])=CS2	REAL300004549211	1	49	0.0	-64.89	377.14	7.75	-57.14
C[C@H]1C[N@@H+](C2CCOCC2)CCN1C(=O)C1=CC2=C(C=C(C(=O)[O-])S2)N1	REAL300004549212	0	49	0.0	-80.49	375.79	7.68	-72.81
C[C@H]1C[N@H+](C2CCOCC2)CCN1C(=O)C1=CC2=C(C=C(C(=O)[O-])S2)N1	REAL300004549212	1	49	0.0	-78.66	377.40	7.86	-70.80
C[C@H]1C[N@@H+](C2CCOCC2)CCN1C(=O)C1=CC2=C(N1)C(C(=O)[O-])=CO2	REAL300004549213	0	49	0.0	-67.48	366.67	6.71	-60.77
C[C@H]1C[N@H+](C2CCOCC2)CCN1C(=O)C1=CC2=C(N1)C(C(=O)[O-])=CO2	REAL300004549213	1	49	0.0	-66.93	368.47	6.88	-60.05
CC1=C(C(=O)[O-])C=CC=C1C(=O)N1CC[N@H+](C2CCOCC2)C[C@@H]1C	REAL300004549214	0	51	0.0	-79.85	366.78	8.51	-71.34
CC1=C(C(=O)[O-])C=CC=C1C(=O)N1CC[N@@H+](C2CCOCC2)C[C@@H]1C	REAL300004549214	1	51	0.0	-77.62	367.37	8.71	-68.91
C[C@H]1C[N@@H+](C2CCOCC2)CCN1C(=O)C=CC1=CC=C(C(=O)[O-])N=C1	REAL300004549215	0	51	0.0	-83.20	382.62	7.75	-75.45
C[C@H]1C[N@H+](C2CCOCC2)CCN1C(=O)C=CC1=CC=C(C(=O)[O-])N=C1	REAL300004549215	1	51	0.0	-82.72	384.45	7.95	-74.77
C[C@H]1C[N@@H+](C2CCOCC2)CCN1C(=O)C1=CC(C(=O)[O-])=CS1	REAL300004549216	0	45	0.0	-81.00	344.43	7.01	-73.99
C[C@H]1C[N@H+](C2CCOCC2)CCN1C(=O)C1=CC(C(=O)[O-])=CS1	REAL300004549216	1	45	0.0	-79.76	346.29	7.20	-72.56
C[C@H]1C[N@@H+](C2CCOCC2)CCN1C(=O)[C@@H]1[C@H]2CC[C@H](O2)[C@@H]1C(=O)[O-]	REAL300004549217	0	53	0.0	-64.55	371.07	6.99	-57.56
C[C@H]1C[N@H+](C2CCOCC2)CCN1C(=O)[C@@H]1[C@H]2CC[C@H](O2)[C@@H]1C(=O)[O-]	REAL300004549217	1	53	0.0	-73.31	374.09	6.92	-66.39
C[C@H]1C[N@@H+](C2CCOCC2)CCN1C(=O)C1=CC=CC2=C(C(=O)[O-])C=CC=C12	REAL300004549218	0	54	0.0	-80.96	393.31	10.12	-70.84
C[C@H]1C[N@H+](C2CCOCC2)CCN1C(=O)C1=CC=CC2=C(C(=O)[O-])C=CC=C12	REAL300004549218	1	54	0.0	-79.87	393.96	10.23	-69.64
CC(C)[C@]1(C(=O)N2CC[N@@H+](C3CCOCC3)C[C@@H]2C)C[C@H]1C(=O)[O-]	REAL300004549219	0	54	0.0	-83.27	369.62	8.36	-74.91
CC(C)[C@]1(C(=O)N2CC[N@H+](C3CCOCC3)C[C@@H]2C)C[C@H]1C(=O)[O-]	REAL300004549219	1	54	0.0	-60.82	376.07	8.07	-52.75
CC1=CC(C(=O)[O-])=CC=C1CC(=O)N1CC[N@H+](C2CCOCC2)C[C@@H]1C	REAL300004549220	0	54	0.0	-93.22	395.16	9.56	-83.66
CC1=CC(C(=O)[O-])=CC=C1CC(=O)N1CC[N@@H+](C2CCOCC2)C[C@@H]1C	REAL300004549220	1	54	0.0	-93.64	397.03	9.76	-83.88
C[C@H]1C[N@@H+](C2CCOCC2)CCN1C(=O)CC1=CC(C(=O)[O-])=CS1	REAL300004549221	0	48	0.0	-88.46	369.53	8.18	-80.28
C[C@H]1C[N@H+](C2CCOCC2)CCN1C(=O)CC1=CC(C(=O)[O-])=CS1	REAL300004549221	1	48	0.0	-85.58	371.40	8.37	-77.21
C[C@H]1C[N@@H+](C2CCOCC2)CCN1C(=O)CC1=CC=C(C(=O)[O-])C(F)=C1	REAL300004549222	0	51	0.0	-94.76	382.59	9.10	-85.66
C[C@H]1C[N@H+](C2CCOCC2)CCN1C(=O)CC1=CC=C(C(=O)[O-])C(F)=C1	REAL300004549222	1	51	0.0	-94.73	384.46	9.28	-85.45
C[C@H]1C[N@@H+](C2CCOCC2)CCN1C(=O)[C@H]1[C@@H](C(=O)[O-])C1(C)C	REAL300004549223	0	51	0.0	-64.71	359.72	7.87	-56.84
C[C@H]1C[N@H+](C2CCOCC2)CCN1C(=O)[C@H]1[C@@H](C(=O)[O-])C1(C)C	REAL300004549223	1	51	0.0	-74.20	361.02	8.04	-66.16
C[C@H]1C[N@@H+](C2CCOCC2)CCN1C(=O)C1=C2CCCCC2=C(C(=O)[O-])S1	REAL300004549224	0	55	0.0	-71.66	401.95	9.54	-62.12
C[C@H]1C[N@H+](C2CCOCC2)CCN1C(=O)C1=C2CCCCC2=C(C(=O)[O-])S1	REAL300004549224	1	55	0.0	-70.90	405.28	9.76	-61.14
CC1=CC=C(NC(=O)C2=CC=CC(OCC(=O)[O-])=C2)C(N(C)C)=[NH+]1	REAL300004549225	0	43	0.0	-66.66	353.05	7.21	-59.45
CC1=CC=C(NC(=O)C2=CC=C(C(=O)[O-])S2)C(N(C)C)=[NH+]1	REAL300004549226	0	36	0.0	-57.73	317.29	6.00	-51.73
CC1=CC=C(NC(=O)C2=CC=CC(C(=O)[O-])=N2)C(N(C)C)=[NH+]1	REAL300004549227	0	38	0.0	-55.36	321.11	5.12	-50.24
CCOC1=CC(C(=O)NC2=CC=C(C)[NH+]=C2N(C)C)=CC=C1OCC(=O)[O-]	REAL300004549228	0	50	0.0	-68.41	404.05	7.90	-60.51
CC1=CC=C(NC(=O)CCC2=CC=C(C(=O)[O-])C=C2)C(N(C)C)=[NH+]1	REAL300004549229	0	45	0.0	-68.96	368.03	8.42	-60.54
CC1=CC=C(NC(=O)C2=CC=NC(C(=O)[O-])=C2)C(N(C)C)=[NH+]1	REAL300004549230	0	38	0.0	-71.48	318.05	5.17	-66.31
CC1=CC=C(NC(=O)C=CC2=CC=C(C(=O)[O-])C=C2)C(N(C)C)=[NH+]1	REAL300004549231	0	43	0.0	-68.21	357.24	8.04	-60.17
CC1=CC=C(NC(=O)CNS(=O)(=O)C2=CC=C(C(=O)[O-])C=C2)C(N(C)C)=[NH+]1	REAL300004549232	0	47	0.0	-67.25	400.69	3.32	-63.93
CC1=CC=C(NC(=O)C2=CC(C(=O)[O-])=CC([N+](=O)[O-])=C2)C(N(C)C)=[NH+]1	REAL300004549233	0	41	0.0	-52.75	350.13	7.61	-45.14
CC1=CC=C(NC(=O)C2=CC(C(=O)[O-])=CC([N+](=O)[O-])=C2)C(N(C)C)=[NH+]1	REAL300004549234	0	41	0.0	-52.75	350.13	7.61	-45.14
CC1=C(C(=O)[O-])C=NN1C1=CC=C(C(=O)NC2=CC=C(C)[NH+]=C2N(C)C)C=C1	REAL300004549235	0	49	0.0	-68.90	396.96	8.50	-60.40
CC1=CC=C(NC(=O)CCC2=CC=CC=C2C(=O)[O-])C(N(C)C)=[NH+]1	REAL300004549236	0	45	0.0	-56.69	358.71	8.14	-48.55
CC1=CC=C(NC(=O)C2=CC(C)=C(OCC(=O)[O-])C(C)=C2)C(N(C)C)=[NH+]1	REAL300004549237	0	49	0.0	-65.21	394.76	8.68	-56.53
CC1=CC=C(NC(=O)CC2=CC=CC(C(=O)[O-])=C2)C(N(C)C)=[NH+]1	REAL300004549238	0	42	0.0	-69.76	347.41	7.52	-62.24
CC1=CC=C(NC(=O)C2CCCC(C(=O)[O-])C2)C(N(C)C)=[NH+]1	REAL300004549239	0	45	0.0	-66.15	347.83	7.15	-59.00
CC1=CC=C(NC(=O)C2=CC=C(C(=O)[O-])N=C2)C(N(C)C)=[NH+]1	REAL300004549240	0	38	0.0	-63.96	318.86	5.05	-58.91
CC1=CC=C(NC(=O)C2=CC=C(C(=O)[O-])C=N2)C(N(C)C)=[NH+]1	REAL300004549241	0	38	0.0	-55.10	319.58	5.18	-49.92
CC1=CC=C(NC(=O)C2=CC=C(C(=O)[O-])C=C2F)C(N(C)C)=[NH+]1	REAL300004549242	0	39	0.0	-61.91	326.73	6.98	-54.93
CC1=CC=C(NC(=O)C2=CN=C(C(=O)[O-])C=N2)C(N(C)C)=[NH+]1	REAL300004549243	0	37	0.0	-57.32	315.18	3.32	-54.00
CC1=CC=C(NC(=O)[C@H]2CC[C@H](C(=O)[O-])CC2)C(N(C)C)=[NH+]1	REAL300004549244	0	45	0.0	-62.53	348.34	7.17	-55.36
CC1=CC=C(NC(=O)C2CCC(C(=O)[O-])CC2)C(N(C)C)=[NH+]1	REAL300004549245	0	45	0.0	-62.94	348.95	7.07	-55.87
CC1=CC=C(NC(=O)CC2=CC=C(C(=O)[O-])C=C2)C(N(C)C)=[NH+]1	REAL300004549246	0	42	0.0	-72.60	347.41	7.53	-65.07
CC1=CC=C(NC(=O)CN2C=C(C(=O)[O-])N=N2)C(N(C)C)=[NH+]1	REAL300004549247	0	38	0.0	-73.28	324.80	3.51	-69.77
CC1=CC=C(NC(=O)C2=CC=C(C(=O)[O-])C(C)=N2)C(N(C)C)=[NH+]1	REAL300004549248	0	41	0.0	-55.03	336.42	5.68	-49.35
CC1=CC=C(NC(=O)C2=CC(Br)=CC(C(=O)[O-])=C2)C(N(C)C)=[NH+]1	REAL300004549249	0	39	0.0	-62.69	344.28	7.43	-55.26
CC1=CC=C(NC(=O)C2=CC=CC(CC(=O)[O-])=C2)C(N(C)C)=[NH+]1	REAL300004549250	0	42	0.0	-63.08	344.16	7.70	-55.38
CC1=CC=C(NC(=O)C2=C(CC(=O)[O-])OC=C2)C(N(C)C)=[NH+]1	REAL300004549251	0	39	0.0	-61.27	325.47	5.76	-55.51
CC1=COC(CC(=O)[O-])=C1C(=O)NC1=CC=C(C)[NH+]=C1N(C)C	REAL300004549252	0	42	0.0	-50.19	352.30	6.38	-43.81
CC1=CC=C(NC(=O)C2=CC(C(=O)[O-])=CC=N2)C(N(C)C)=[NH+]1	REAL300004549253	0	38	0.0	-58.78	319.80	5.19	-53.59
CC1=CC=C(NC(=O)CC2CCC(C(=O)[O-])CC2)C(N(C)C)=[NH+]1	REAL300004549254	0	48	0.0	-58.81	359.46	7.51	-51.30
CC1=CC=C(NC(=O)C2=CC=NC3=C(C(=O)[O-])C=NN32)C(N(C)C)=[NH+]1	REAL300004549255	0	41	0.0	-69.19	344.83	6.15	-63.04
CC1=CC=C(NC(=O)C2=C(CC(=O)[O-])C3=CC=CC=C3N2)C(N(C)C)=[NH+]1	REAL300004549256	0	46	0.0	-66.23	375.15	7.55	-58.68
CC1=CC=C(NC(=O)CC2CCCC3=CC=C(C(=O)[O-])C=C32)C(N(C)C)=[NH+]1	REAL300004549257	0	52	0.0	-62.75	400.32	9.84	-52.91
CC1=C(C(=O)NC2=CC=C(C)[NH+]=C2N(C)C)C=C(C(=O)[O-])O1	REAL300004549258	0	39	0.0	-58.24	326.14	6.00	-52.24
CC1=C(C(=O)[O-])OC(C(=O)NC2=CC=C(C)[NH+]=C2N(C)C)=C1	REAL300004549259	0	39	0.0	-54.70	326.52	5.90	-48.80
CC1=CC=C(NC(=O)CN2C=C(C(=O)[O-])C=N2)C(N(C)C)=[NH+]1	REAL300004549260	0	39	0.0	-69.59	329.73	5.00	-64.59
CC1=CC=C(NC(=O)C2=CC=C(C=CC(=O)[O-])O2)C(N(C)C)=[NH+]1	REAL300004549261	0	40	0.0	-58.68	342.54	6.42	-52.26
CC1=CC=C(NC(=O)C2=CC=C(OCC(=O)[O-])C=C2)C(N(C)C)=[NH+]1	REAL300004549262	0	43	0.0	-63.01	353.99	7.12	-55.89
CC1=CC=C(NC(=O)C2=CC=C(C(=O)[O-])C=N2)C(N(C)C)=[NH+]1	REAL300004549263	0	38	0.0	-55.10	319.58	5.18	-49.92
CC1=CC=C(NC(=O)C2=CC(C(=O)[O-])=NN2C)C(N(C)C)=[NH+]1	REAL300004549264	0	39	0.0	-70.38	322.77	4.76	-65.62
CC1=CC=C(NC(=O)[C@H]2C[C@@H](C)[C@H](C(=O)[O-])O2)C(N(C)C)=[NH+]1	REAL300004549265	0	43	0.0	-66.14	344.49	6.31	-59.83
CC1=CC=C(NC(=O)C2=CC=C(CC(=O)[O-])C=C2)C(N(C)C)=[NH+]1	REAL300004549266	0	42	0.0	-60.01	345.16	7.62	-52.39
CC1=CC=C(NC(=O)C2=CC=C(C=CC(=O)[O-])C=C2)C(N(C)C)=[NH+]1	REAL300004549267	0	43	0.0	-65.37	355.05	8.13	-57.24
CC1=CC=C(NC(=O)C=CC2=CC(C(=O)[O-])=CO2)C(N(C)C)=[NH+]1	REAL300004549268	0	40	0.0	-63.21	341.01	6.38	-56.83
CC1=CC=C(NC(=O)COCC2=C(C(=O)[O-])N=CO2)C(N(C)C)=[NH+]1	REAL300004549269	0	42	0.0	-70.02	355.53	2.50	-67.52
CC1=CC=C(NC(=O)C=CC2=CC=C(C(=O)[O-])O2)C(N(C)C)=[NH+]1	REAL300004549270	0	40	0.0	-61.62	343.58	6.65	-54.97
CC1=CC=C(NC(=O)C2=CC=C(C)C(C(=O)[O-])=C2)C(N(C)C)=[NH+]1	REAL300004549271	0	42	0.0	-67.47	337.46	7.47	-60.00
CC1=CC=C(NC(=O)C2=CN=CC(C(=O)[O-])=C2)C(N(C)C)=[NH+]1	REAL300004549272	0	38	0.0	-61.85	317.13	5.13	-56.72
CC1=CC=C(NC(=O)C2=CC(C(=O)[O-])=CN=C2C)C(N(C)C)=[NH+]1	REAL300004549273	0	41	0.0	-53.46	333.82	5.75	-47.71
CC1=CC=C(NC(=O)CN2C=CC(C(=O)[O-])=N2)C(N(C)C)=[NH+]1	REAL300004549274	0	39	0.0	-78.11	328.04	5.10	-73.01
CC1=CC=C(NC(=O)CCCN2C=CC(C(=O)[O-])=N2)C(N(C)C)=[NH+]1	REAL300004549275	0	45	0.0	-79.34	372.42	6.39	-72.95
CC1=CC=C(NC(=O)[C@H]2CC[C@@H](CCC(=O)[O-])O2)C(N(C)C)=[NH+]1	REAL300004549276	0	46	0.0	-67.97	365.77	6.75	-61.22
CC1=CC=C(NC(=O)CC[C@@H]2C[C@H](C(=O)[O-])CO2)C(N(C)C)=[NH+]1	REAL300004549277	0	46	0.0	-60.63	364.40	5.72	-54.91
CC1=C(C(=O)NC2=CC=C(C)[NH+]=C2N(C)C)OC(C(=O)[O-])=C1	REAL300004549278	0	39	0.0	-54.99	327.23	5.91	-49.08
CC1=CC=C(NC(=O)[C@@H]2C3C=CC(CC3)[C@@H]2C(=O)[O-])C(N(C)C)=[NH+]1	REAL300004549279	0	47	0.0	-36.42	344.03	8.04	-28.38
CC1=CC=C(NC(=O)[C@H]2CCCC[C@H]2C(=O)[O-])C(N(C)C)=[NH+]1	REAL300004549280	0	45	0.0	-57.73	335.95	7.48	-50.25
CC1=CC=C(NC(=O)CN2CCCC(C(=O)[O-])C2)C(N(C)C)=[NH+]1	REAL300004549281	0	47	0.0	-61.21	361.86	4.99	-56.22
CC1=CC=C(NC(=O)C2=C(CC(=O)[O-])C3=CC=CC=C3N2)C(N(C)C)=[NH+]1	REAL300004549282	0	46	0.0	-66.23	375.15	7.55	-58.68
CC1=CC=C(NC(=O)CN2C=C(C(=O)[O-])C3=CC=CC=C32)C(N(C)C)=[NH+]1	REAL300004549283	0	46	0.0	-79.99	381.00	8.97	-71.02
CC1=CC=C(NC(=O)C2CC3(CC3C(=O)[O-])C2)C(N(C)C)=[NH+]1	REAL300004549284	0	43	0.0	-57.57	345.37	7.20	-50.37
CC1=CC=C(NC(=O)[C@H]2C[C@]2(C(=O)[O-])C(C)C)C(N(C)C)=[NH+]1	REAL300004549285	0	45	0.0	-63.68	352.45	7.92	-55.76
CC1=CC=C(NC(=O)C2=CC(C(=O)[O-])=CC=C2C)C(N(C)C)=[NH+]1	REAL300004549286	0	42	0.0	-55.52	337.87	7.60	-47.92
CC1=CC=C(NC(=O)C2=CN=CC(C(=O)[O-])=C2C)C(N(C)C)=[NH+]1	REAL300004549287	0	41	0.0	-59.88	327.28	5.69	-54.19
CC1=CC=C(NC(=O)C2=CC=C(C(=O)[O-])C=C2C)C(N(C)C)=[NH+]1	REAL300004549288	0	42	0.0	-62.93	337.35	7.61	-55.32
CC1=CC=C(NC(=O)C2=CC=C(C(=O)[O-])C=C2Cl)C(N(C)C)=[NH+]1	REAL300004549289	0	39	0.0	-61.06	334.69	7.42	-53.64
CC1=CC=C(NC(=O)C2CC3(CC(C(=O)[O-])C3)C2)C(N(C)C)=[NH+]1	REAL300004549290	0	46	0.0	-64.76	363.17	7.77	-56.99
COC1=CC(C(=O)[O-])=NC(C(=O)NC2=CC=C(C)[NH+]=C2N(C)C)=C1	REAL300004549291	0	42	0.0	-52.64	350.05	4.50	-48.14
CC1=CC=C(NC(=O)C2=CC=C(C(=O)[O-])N2C)C(N(C)C)=[NH+]1	REAL300004549292	0	40	0.0	-61.56	324.01	6.15	-55.41
CC1=CC=C(NC(=O)C2=CC=C(CCC(=O)[O-])C=C2)C(N(C)C)=[NH+]1	REAL300004549293	0	45	0.0	-62.25	366.56	8.42	-53.83
CC1=CC=C(NC(=O)C2CC3(C2)C(C(=O)[O-])C3(F)F)C(N(C)C)=[NH+]1	REAL300004549294	0	43	0.0	-61.04	357.08	7.34	-53.70
CC1=CC=C(NC(=O)C2=CSC(C(=O)[O-])=N2)C(N(C)C)=[NH+]1	REAL300004549295	0	35	0.0	-52.28	312.67	3.98	-48.30
CC1=C(C(=O)NC2=CC=C(C)[NH+]=C2N(C)C)C=C(C(=O)[O-])S1	REAL300004549296	0	39	0.0	-55.95	332.26	6.69	-49.26
CC1=CC=C(NC(=O)C2=CC3=C(SC(C(=O)[O-])=C3)S2)C(N(C)C)=[NH+]1	REAL300004549297	0	39	0.0	-64.37	352.81	7.43	-56.94
COC1=CC(C(=O)[O-])=C(Cl)C(C(=O)NC2=CC=C(C)[NH+]=C2N(C)C)=C1	REAL300004549298	0	43	0.0	-63.07	360.71	6.51	-56.56
CC1=CC=C(NC(=O)C2=CC3=C(C(=O)[O-])C=CC=C3S2)C(N(C)C)=[NH+]1	REAL300004549299	0	42	0.0	-67.69	358.16	8.12	-59.57
CC1=CC=C(NC(=O)CCC2=CC=CN=C2C(=O)[O-])C(N(C)C)=[NH+]1	REAL300004549300	0	44	0.0	-62.02	354.79	6.44	-55.58
CC1=CC=C(NC(=O)/C=C/C2=CC=C(C(=O)[O-])C=C2)C(N(C)C)=[NH+]1	REAL300004549301	0	43	0.0	-67.98	356.70	8.09	-59.89
CC1=CC=C(NC(=O)C2=CC3=C(N2)C(C(=O)[O-])=CS3)C(N(C)C)=[NH+]1	REAL300004549302	0	40	0.0	-56.96	347.39	5.93	-51.03
CC1=CC=C(NC(=O)C2=CC3=C(C=C(C(=O)[O-])S3)N2)C(N(C)C)=[NH+]1	REAL300004549303	0	40	0.0	-65.53	348.36	6.00	-59.53
CC1=CC=C(NC(=O)C2=CC3=C(N2)C(C(=O)[O-])=CO3)C(N(C)C)=[NH+]1	REAL300004549304	0	40	0.0	-58.21	339.53	4.98	-53.23
CC1=CC=C(NC(=O)C2=CC=CC(C(=O)[O-])=C2C)C(N(C)C)=[NH+]1	REAL300004549305	0	42	0.0	-66.23	332.00	7.46	-58.77
CC1=CC=C(NC(=O)C=CC2=CC=C(C(=O)[O-])N=C2)C(N(C)C)=[NH+]1	REAL300004549306	0	42	0.0	-69.97	353.01	6.27	-63.70
CC1=CC=C(NC(=O)C2=CC(C(=O)[O-])=CS2)C(N(C)C)=[NH+]1	REAL300004549307	0	36	0.0	-65.20	316.22	5.86	-59.34
CC1=CC=C(NC(=O)[C@@H]2[C@H]3CC[C@H](O3)[C@@H]2C(=O)[O-])C(N(C)C)=[NH+]1	REAL300004549308	0	44	0.0	-53.50	341.18	5.64	-47.86
CC1=CC=C(NC(=O)C2=CC=CC3=C(C(=O)[O-])C=CC=C23)C(N(C)C)=[NH+]1	REAL300004549309	0	45	0.0	-69.72	359.04	8.92	-60.80
CC1=CC=C(NC(=O)[C@@]2(C(C)C)C[C@H]2C(=O)[O-])C(N(C)C)=[NH+]1	REAL300004549310	0	45	0.0	-47.79	350.44	7.22	-40.57
CC1=CC=C(NC(=O)CC2=CC=C(C(=O)[O-])C=C2C)C(N(C)C)=[NH+]1	REAL300004549311	0	45	0.0	-73.83	364.36	7.99	-65.84
CC1=CC=C(NC(=O)CC2=CC(C(=O)[O-])=CS2)C(N(C)C)=[NH+]1	REAL300004549312	0	39	0.0	-68.97	339.20	6.66	-62.31
CC1=CC=C(NC(=O)CC2=CC=C(C(=O)[O-])C(F)=C2)C(N(C)C)=[NH+]1	REAL300004549313	0	42	0.0	-75.57	351.97	7.55	-68.02
CC1=CC=C(NC(=O)C2=C3CCCCC3=C(C(=O)[O-])S2)C(N(C)C)=[NH+]1	REAL300004549314	0	46	0.0	-59.27	371.99	8.38	-50.89
O=C([O-])C1CCC[N@H+](CC(=O)N2CCC(CC3=CC=CN=C3)CC2)C1	REAL300004549422	0	52	0.0	-46.60	380.13	9.48	-37.12
O=C([O-])C1CCC[N@@H+](CC(=O)N2CCC(CC3=CC=CN=C3)CC2)C1	REAL300004549422	1	52	0.0	-48.73	387.55	9.87	-38.86
CC1C[N@H+](C)C(C)CN1C(=O)C1=CC=CC(OCC(=O)[O-])=C1	REAL300004549474	0	44	0.0	-66.03	330.42	8.46	-57.57
CC1C[N@@H+](C)C(C)CN1C(=O)C1=CC=CC(OCC(=O)[O-])=C1	REAL300004549474	1	44	0.0	-81.54	331.64	8.07	-73.47
CC1C[N@H+](C)C(C)CN1C(=O)C1CCCN1S(=O)(=O)C1=CC=C(C(=O)[O-])O1	REAL300004549475	0	52	0.0	-73.35	407.23	6.75	-66.60
CC1C[N@@H+](C)C(C)CN1C(=O)C1CCCN1S(=O)(=O)C1=CC=C(C(=O)[O-])O1	REAL300004549475	1	52	0.0	-83.32	396.41	6.83	-76.49
CC1C[N@H+](C)C(C)CN1C(=O)C1=CC=CC=C1SCC1=C(C(=O)[O-])C=CO1	REAL300004549476	1	51	0.0	-79.94	398.14	10.85	-69.09
CC1C[N@@H+](C)C(C)CN1C(=O)C1=CC=CC=C1SCC1=C(C(=O)[O-])C=CO1	REAL300004549476	1	51	0.0	-90.75	393.13	10.96	-79.79
CC(SC1=CC=CC=C1C(=O)N1CC(C)[N@H+](C)CC1C)C(=O)[O-]	REAL300004549477	1	47	0.0	-78.92	355.97	9.96	-68.96
CC(SC1=CC=CC=C1C(=O)N1CC(C)[N@@H+](C)CC1C)C(=O)[O-]	REAL300004549477	1	47	0.0	-80.43	356.00	9.96	-70.47
CCOC1=CC(C(=O)N2CC(C)[N@H+](C)CC2C)=CC=C1OCC(=O)[O-]	REAL300004549478	0	51	0.0	-80.13	383.05	8.79	-71.34
CCOC1=CC(C(=O)N2CC(C)[N@@H+](C)CC2C)=CC=C1OCC(=O)[O-]	REAL300004549478	1	51	0.0	-79.55	382.96	8.92	-70.63
CC1C[N@H+](C)C(C)CN1C(=O)CCC1=CC=C(C(=O)[O-])C=C1	REAL300004549479	0	46	0.0	-79.81	346.25	10.06	-69.75
CC1C[N@@H+](C)C(C)CN1C(=O)CCC1=CC=C(C(=O)[O-])C=C1	REAL300004549479	1	46	0.0	-80.07	344.30	9.86	-70.21
CC1C[N@H+](C)C(C)CN1C(=O)C=CC1=CC=C(C(=O)[O-])C=C1	REAL300004549480	0	44	0.0	-79.75	329.56	8.93	-70.82
CC1C[N@@H+](C)C(C)CN1C(=O)C=CC1=CC=C(C(=O)[O-])C=C1	REAL300004549480	1	44	0.0	-79.25	336.34	9.39	-69.86
CC1C[N@H+](C)C(C)CN1C(=O)CNS(=O)(=O)C1=CC=C(C(=O)[O-])C=C1	REAL300004549481	0	48	0.0	-76.44	374.83	4.11	-72.33
CC1C[N@@H+](C)C(C)CN1C(=O)CNS(=O)(=O)C1=CC=C(C(=O)[O-])C=C1	REAL300004549481	1	48	0.0	-76.05	381.65	4.58	-71.47
CC1C[N@H+](C)C(C)CN1C(=O)C1=CC(C(=O)[O-])=CC([N+](=O)[O-])=C1	REAL300004549482	1	42	0.0	-62.56	333.15	8.73	-53.83
CC1C[N@@H+](C)C(C)CN1C(=O)C1=CC(C(=O)[O-])=CC([N+](=O)[O-])=C1	REAL300004549482	1	42	0.0	-61.41	329.02	8.49	-52.92
CC1=NN(C2=CC=C(C(=O)N3CC(C)[N@@H+](C)CC3C)C=C2)C(C)=C1CCC(=O)[O-]	REAL300004549483	0	59	0.0	-82.95	434.37	11.59	-71.36
CC1=NN(C2=CC=C(C(=O)N3CC(C)[N@H+](C)CC3C)C=C2)C(C)=C1CCC(=O)[O-]	REAL300004549483	1	59	0.0	-80.59	437.25	11.66	-68.93
CC1C[N@H+](C)C(C)CN1C(=O)C1=CC(C(=O)[O-])=CC([N+](=O)[O-])=C1	REAL300004549484	1	42	0.0	-62.56	333.15	8.73	-53.83
CC1C[N@@H+](C)C(C)CN1C(=O)C1=CC(C(=O)[O-])=CC([N+](=O)[O-])=C1	REAL300004549484	1	42	0.0	-61.41	329.02	8.49	-52.92
CC1=C(C(=O)[O-])C=NN1C1=CC=C(C(=O)N2CC(C)[N@@H+](C)CC2C)C=C1	REAL300004549485	0	50	0.0	-84.04	370.49	9.52	-74.52
CC1=C(C(=O)[O-])C=NN1C1=CC=C(C(=O)N2CC(C)[N@H+](C)CC2C)C=C1	REAL300004549485	1	50	0.0	-82.97	370.94	9.51	-73.46
CC1C[N@H+](C)C(C)CN1C(=O)C1=CC(C(=O)[O-])=NN1C1=CC=CC=C1	REAL300004549486	1	47	0.0	-75.16	352.66	9.19	-65.97
CC1C[N@@H+](C)C(C)CN1C(=O)C1=CC(C(=O)[O-])=NN1C1=CC=CC=C1	REAL300004549486	1	47	0.0	-72.97	359.01	8.97	-64.00
CC1C[N@H+](C)C(C)CN1C(=O)CCC1=CC=CC=C1C(=O)[O-]	REAL300004549487	0	46	0.0	-69.62	337.64	9.80	-59.82
CC1C[N@@H+](C)C(C)CN1C(=O)CCC1=CC=CC=C1C(=O)[O-]	REAL300004549487	1	46	0.0	-70.67	340.04	9.47	-61.20
CC1=CC(C(=O)N2CC(C)[N@@H+](C)CC2C)=CC(C)=C1OCC(=O)[O-]	REAL300004549488	0	50	0.0	-76.85	375.50	9.75	-67.10
CC1=CC(C(=O)N2CC(C)[N@H+](C)CC2C)=CC(C)=C1OCC(=O)[O-]	REAL300004549488	1	50	0.0	-79.28	368.69	9.69	-69.59
CC1C[N@H+](C)C(C)CN1C(=O)C1=CC(Br)=CC(C(=O)[O-])=C1	REAL300004549489	0	40	0.0	-73.48	326.25	8.66	-64.82
CC1C[N@@H+](C)C(C)CN1C(=O)C1=CC(Br)=CC(C(=O)[O-])=C1	REAL300004549489	1	40	0.0	-77.26	322.26	8.43	-68.83
CC1C[N@H+](C)C(C)CN1C(=O)C1=CC=CC=C1C1=CC=CC=C1C(=O)[O-]	REAL300004549490	0	50	0.0	-59.01	353.60	10.75	-48.26
CC1C[N@@H+](C)C(C)CN1C(=O)C1=CC=CC=C1C1=CC=CC=C1C(=O)[O-]	REAL300004549490	1	50	0.0	-81.72	360.30	11.71	-70.01
CC1C[N@H+](C)C(C)CN1C(=O)C12CCC(C(=O)[O-])(CC1)CC2	REAL300004549491	0	50	0.0	-79.63	329.51	8.54	-71.09
CC1C[N@@H+](C)C(C)CN1C(=O)C12CCC(C(=O)[O-])(CC1)CC2	REAL300004549491	1	50	0.0	-79.58	329.30	8.56	-71.02
CC1C[N@H+](C)C(C)CN1C(=O)C1=CC=NC2=C(C(=O)[O-])C=NN21	REAL300004549492	1	42	0.0	-87.57	333.15	7.06	-80.51
CC1C[N@@H+](C)C(C)CN1C(=O)C1=CC=NC2=C(C(=O)[O-])C=NN21	REAL300004549492	1	42	0.0	-89.03	328.22	7.23	-81.80
CC1C[N@H+](C)C(C)CN1C(=O)C1=C(CC(=O)[O-])C2=CC=CC=C2N1	REAL300004549493	0	47	0.0	-87.93	352.18	9.36	-78.57
CC1C[N@@H+](C)C(C)CN1C(=O)C1=C(CC(=O)[O-])C2=CC=CC=C2N1	REAL300004549493	1	47	0.0	-77.21	351.28	9.39	-67.82
CC1C[N@H+](C)C(C)CN1C(=O)CC1CCCC2=CC=C(C(=O)[O-])C=C21	REAL300004549494	0	53	0.0	-73.33	376.91	11.27	-62.06
CC1C[N@@H+](C)C(C)CN1C(=O)CC1CCCC2=CC=C(C(=O)[O-])C=C21	REAL300004549494	1	53	0.0	-70.69	378.98	11.47	-59.22
CC1C[N@H+](C)C(C)CN1C(=O)C1=CC=C(OCC(=O)[O-])C=C1	REAL300004549495	0	44	0.0	-73.43	335.08	8.34	-65.09
CC1C[N@@H+](C)C(C)CN1C(=O)C1=CC=C(OCC(=O)[O-])C=C1	REAL300004549495	1	44	0.0	-74.82	331.36	8.50	-66.32
CC1C[N@H+](C)C(C)CN1C(=O)C1CC(C(=O)[O-])=NN1C1=CC=CC=C1	REAL300004549496	0	49	0.0	-82.36	370.08	8.71	-73.65
CC1C[N@@H+](C)C(C)CN1C(=O)C1CC(C(=O)[O-])=NN1C1=CC=CC=C1	REAL300004549496	1	49	0.0	-88.14	367.17	9.02	-79.12
CC1C[N@H+](C)C(C)CN1C(=O)C1=CC=C(C=CC(=O)[O-])C=C1	REAL300004549497	0	44	0.0	-75.45	336.23	9.35	-66.10
CC1C[N@@H+](C)C(C)CN1C(=O)C1=CC=C(C=CC(=O)[O-])C=C1	REAL300004549497	1	44	0.0	-75.81	334.76	9.30	-66.51
CC1C[N@H+](C)C(C)CN1C(=O)C1=CC=CC=C1CCC(=O)[O-]	REAL300004549498	0	46	0.0	-73.35	341.68	9.34	-64.01
CC1C[N@@H+](C)C(C)CN1C(=O)C1=CC=CC=C1CCC(=O)[O-]	REAL300004549498	1	46	0.0	-76.59	341.47	9.41	-67.18
CC1C[N@H+](C)C(C)CN1C(=O)COCC1=C(C(=O)[O-])N=CO1	REAL300004549499	0	43	0.0	-85.84	328.87	3.38	-82.46
CC1C[N@@H+](C)C(C)CN1C(=O)COCC1=C(C(=O)[O-])N=CO1	REAL300004549499	1	43	0.0	-87.22	331.00	3.99	-83.23
CC1C[N@H+](C)C(C)CN1C(=O)CCCN1C=CC(C(=O)[O-])=N1	REAL300004549500	0	46	0.0	-94.77	345.78	7.32	-87.45
CC1C[N@@H+](C)C(C)CN1C(=O)CCCN1C=CC(C(=O)[O-])=N1	REAL300004549500	1	46	0.0	-94.43	352.62	7.78	-86.65
CC1C[N@H+](C)C(C)CN1C(=O)[C@@H]1C2C=CC(CC2)[C@@H]1C(=O)[O-]	REAL300004549501	0	48	0.0	-63.57	319.08	8.75	-54.82
CC1C[N@@H+](C)C(C)CN1C(=O)[C@@H]1C2C=CC(CC2)[C@@H]1C(=O)[O-]	REAL300004549501	1	48	0.0	-66.45	323.81	9.41	-57.04
CC1C[N@H+](C)C(C)CN1C(=O)C1(C(=O)[O-])CC1C1=CC=CC=C1	REAL300004549502	0	47	0.0	-53.72	335.99	9.31	-44.41
CC1C[N@@H+](C)C(C)CN1C(=O)C1(C(=O)[O-])CC1C1=CC=CC=C1	REAL300004549502	1	47	0.0	-61.36	341.47	10.01	-51.35
CC1C[N@H+](C)C(C)CN1C(=O)C1=C(CC(=O)[O-])C2=CC=CC=C2N1	REAL300004549503	0	47	0.0	-87.93	352.18	9.36	-78.57
CC1C[N@@H+](C)C(C)CN1C(=O)C1=C(CC(=O)[O-])C2=CC=CC=C2N1	REAL300004549503	1	47	0.0	-77.21	351.28	9.39	-67.82
CC1C[N@H+](C)C(C)CN1C(=O)CN1C=C(C(=O)[O-])C2=CC=CC=C21	REAL300004549504	0	47	0.0	-98.91	358.14	10.63	-88.28
CC1C[N@@H+](C)C(C)CN1C(=O)CN1C=C(C(=O)[O-])C2=CC=CC=C21	REAL300004549504	1	47	0.0	-96.80	358.20	10.61	-86.19
CC1C[N@H+](C)C(C)CN1C(=O)C1=CC=C(C(=O)[O-])C=C1Cl	REAL300004549505	1	40	0.0	-73.24	313.88	8.29	-64.95
CC1C[N@@H+](C)C(C)CN1C(=O)C1=CC=C(C(=O)[O-])C=C1Cl	REAL300004549505	1	40	0.0	-73.27	314.41	8.31	-64.96
COC1=CC(C(=O)[O-])=NC(C(=O)N2CC(C)[N@H+](C)CC2C)=C1	REAL300004549506	1	43	0.0	-54.76	327.89	6.29	-48.47
COC1=CC(C(=O)[O-])=NC(C(=O)N2CC(C)[N@@H+](C)CC2C)=C1	REAL300004549506	1	43	0.0	-55.71	323.44	6.36	-49.35
CC1C[N@H+](C)C(C)CN1C(=O)C1=CC=C(CCC(=O)[O-])C=C1	REAL300004549507	0	46	0.0	-73.42	347.66	9.65	-63.77
CC1C[N@@H+](C)C(C)CN1C(=O)C1=CC=C(CCC(=O)[O-])C=C1	REAL300004549507	1	46	0.0	-73.87	346.25	9.59	-64.28
CC1C[N@H+](C)C(C)CN1C(=O)C1CC2(C1)C(C(=O)[O-])C2(F)F	REAL300004549508	0	44	0.0	-75.08	337.83	8.85	-66.23
CC1C[N@@H+](C)C(C)CN1C(=O)C1CC2(C1)C(C(=O)[O-])C2(F)F	REAL300004549508	1	44	0.0	-65.51	331.90	8.84	-56.67
CC1C[N@H+](C)C(C)CN1C(=O)C1=CC2=C(SC(C(=O)[O-])=C2)S1	REAL300004549509	1	40	0.0	-79.02	329.41	8.38	-70.64
CC1C[N@@H+](C)C(C)CN1C(=O)C1=CC2=C(SC(C(=O)[O-])=C2)S1	REAL300004549509	1	40	0.0	-79.29	329.22	8.39	-70.90
COC1=CC(C(=O)[O-])=C(Cl)C(C(=O)N2CC(C)[N@H+](C)CC2C)=C1	REAL300004549510	1	44	0.0	-72.86	346.28	7.75	-65.11
COC1=CC(C(=O)[O-])=C(Cl)C(C(=O)N2CC(C)[N@@H+](C)CC2C)=C1	REAL300004549510	1	44	0.0	-77.54	332.71	7.01	-70.53
CC1=C(C(=O)[O-])C=CC(F)=C1C(=O)N1CC(C)[N@@H+](C)CC1C	REAL300004549511	1	43	0.0	-68.64	324.46	8.14	-60.50
CC1=C(C(=O)[O-])C=CC(F)=C1C(=O)N1CC(C)[N@H+](C)CC1C	REAL300004549511	1	43	0.0	-66.47	324.91	8.13	-58.34
CC1C[N@H+](C)C(C)CN1C(=O)C1=CC2=C(C(=O)[O-])C=CC=C2S1	REAL300004549512	1	43	0.0	-86.73	334.49	9.08	-77.65
CC1C[N@@H+](C)C(C)CN1C(=O)C1=CC2=C(C(=O)[O-])C=CC=C2S1	REAL300004549512	1	43	0.0	-86.28	334.60	9.07	-77.21
CC1C[N@H+](C)C(C)CN1C(=O)CCC1=CC=CN=C1C(=O)[O-]	REAL300004549513	0	45	0.0	-74.65	333.79	8.04	-66.61
CC1C[N@@H+](C)C(C)CN1C(=O)CCC1=CC=CN=C1C(=O)[O-]	REAL300004549513	1	45	0.0	-75.60	331.12	7.84	-67.76
CC1C[N@H+](C)C(C)CN1C(=O)/C=C/C1=CC=C(C(=O)[O-])C=C1	REAL300004549514	0	44	0.0	-79.72	329.56	8.93	-70.79
CC1C[N@@H+](C)C(C)CN1C(=O)/C=C/C1=CC=C(C(=O)[O-])C=C1	REAL300004549514	1	44	0.0	-79.19	336.48	9.42	-69.77
CC1C[N@H+](C)C(C)CN1C(=O)C1=CC2=C(N1)C(C(=O)[O-])=CS2	REAL300004549515	1	41	0.0	-64.30	326.70	7.61	-56.69
CC1C[N@@H+](C)C(C)CN1C(=O)C1=CC2=C(N1)C(C(=O)[O-])=CS2	REAL300004549515	1	41	0.0	-64.60	325.20	7.42	-57.18
CC1C[N@H+](C)C(C)CN1C(=O)C1=CC2=C(C=C(C(=O)[O-])S2)N1	REAL300004549516	0	41	0.0	-78.00	322.27	7.88	-70.12
CC1C[N@@H+](C)C(C)CN1C(=O)C1=CC2=C(C=C(C(=O)[O-])S2)N1	REAL300004549516	1	41	0.0	-77.96	322.30	7.87	-70.09
CC1C[N@H+](C)C(C)CN1C(=O)C1=CC2=C(N1)C(C(=O)[O-])=CO2	REAL300004549517	1	41	0.0	-67.00	313.38	6.89	-60.11
CC1C[N@@H+](C)C(C)CN1C(=O)C1=CC2=C(N1)C(C(=O)[O-])=CO2	REAL300004549517	1	41	0.0	-67.37	307.95	6.77	-60.60
CC1C[N@H+](C)C(C)CN1C(=O)C=CC1=CC=C(C(=O)[O-])N=C1	REAL300004549518	0	43	0.0	-81.29	329.29	7.96	-73.33
CC1C[N@@H+](C)C(C)CN1C(=O)C=CC1=CC=C(C(=O)[O-])N=C1	REAL300004549518	1	43	0.0	-79.92	332.26	7.64	-72.28
CC1C[N@H+](C)C(C)CN1C(=O)C1=CC=CC2=C(C(=O)[O-])C=CC=C12	REAL300004549519	0	46	0.0	-80.97	338.22	10.12	-70.85
CC1C[N@@H+](C)C(C)CN1C(=O)C1=CC=CC2=C(C(=O)[O-])C=CC=C12	REAL300004549519	1	46	0.0	-78.79	341.73	9.91	-68.88
CC1=CC(C(=O)[O-])=CC=C1CC(=O)N1CC(C)[N@@H+](C)CC1C	REAL300004549520	0	46	0.0	-89.40	346.14	9.57	-79.83
CC1=CC(C(=O)[O-])=CC=C1CC(=O)N1CC(C)[N@H+](C)CC1C	REAL300004549520	1	46	0.0	-91.22	339.64	9.51	-81.71
CC1C[N@H+](C)C(C)CN1C(=O)CC1=CC=C(C(=O)[O-])C(F)=C1	REAL300004549521	0	43	0.0	-92.70	327.48	9.09	-83.61
CC1C[N@@H+](C)C(C)CN1C(=O)CC1=CC=C(C(=O)[O-])C(F)=C1	REAL300004549521	1	43	0.0	-90.38	332.16	8.94	-81.44
CC1C[N@H+](C)C(C)CN1C(=O)C1=C2CCCCC2=C(C(=O)[O-])S1	REAL300004549522	1	47	0.0	-71.91	348.45	9.57	-62.34
CC1C[N@@H+](C)C(C)CN1C(=O)C1=C2CCCCC2=C(C(=O)[O-])S1	REAL300004549522	1	47	0.0	-70.01	350.44	9.43	-60.58
CC1C[N@H+](C)C(C)CN1C(=O)C12CCC(C(=O)[O-])(CC1)CC2	REAL300004549523	0	50	0.0	-79.63	329.51	8.54	-71.09
CC1C[N@@H+](C)C(C)CN1C(=O)C12CCC(C(=O)[O-])(CC1)CC2	REAL300004549523	1	50	0.0	-79.58	329.30	8.56	-71.02
O=C([O-])C1=CC=C(C(=O)N2CCCC([NH+]3CCOCC3)CC2)C=C1	REAL300004549524	0	48	0.0	-78.54	343.76	8.08	-70.46
O=C([O-])COC1=CC=CC(C(=O)N2CCCC([NH+]3CCOCC3)CC2)=C1	REAL300004549525	0	52	0.0	-68.94	383.08	8.62	-60.32
O=C([O-])C1=CC=CC(C(=O)N2CCCC([NH+]3CCOCC3)CC2)=C1	REAL300004549526	0	48	0.0	-93.07	345.82	8.18	-84.89
O=C([O-])C1=CC=C(C(=O)N2CCCC([NH+]3CCOCC3)CC2)S1	REAL300004549527	0	45	0.0	-68.52	337.85	7.19	-61.33
O=C([O-])C1=CC=CC(C(=O)N2CCCC([NH+]3CCOCC3)CC2)=N1	REAL300004549528	0	47	0.0	-53.35	343.59	7.57	-45.78
CC(SC1=CC=CC=C1C(=O)N1CCCC([NH+]2CCOCC2)CC1)C(=O)[O-]	REAL300004549529	0	55	0.0	-88.32	400.75	10.02	-78.30
O=C([O-])C1=CC=C(CCC(=O)N2CCCC([NH+]3CCOCC3)CC2)C=C1	REAL300004549530	0	54	0.0	-79.44	397.21	10.11	-69.33
O=C([O-])C1=CC(C(=O)N2CCCC([NH+]3CCOCC3)CC2)=CC=N1	REAL300004549531	0	47	0.0	-94.06	341.72	6.43	-87.63
O=C([O-])C1=CC=C(C=CC(=O)N2CCCC([NH+]3CCOCC3)CC2)C=C1	REAL300004549532	0	52	0.0	-81.08	384.50	9.77	-71.31
O=C([O-])C1=CC(C(=O)N2CCCC([NH+]3CCOCC3)CC2)=CC([N+](=O)[O-])=C1	REAL300004549533	0	50	0.0	-82.18	372.01	8.76	-73.42
O=C([O-])C1=CC(C(=O)N2CCCC([NH+]3CCOCC3)CC2)=CC([N+](=O)[O-])=C1	REAL300004549534	0	50	0.0	-82.18	372.01	8.76	-73.42
O=C([O-])C1=NN(C2=CC=CC=C2)C(C(=O)N2CCCC([NH+]3CCOCC3)CC2)=C1	REAL300004549535	0	55	0.0	-76.49	404.83	9.34	-67.15
O=C([O-])C1=CC=C(C(=O)N2CCCC([NH+]3CCOCC3)CC2)O1	REAL300004549536	0	45	0.0	-56.42	335.66	7.19	-49.23
O=C([O-])C1=CC=CC=C1CCC(=O)N1CCCC([NH+]2CCOCC2)CC1	REAL300004549537	0	54	0.0	-76.60	388.23	9.83	-66.77
CC1=CC(C(=O)N2CCCC([NH+]3CCOCC3)CC2)=CC(C)=C1OCC(=O)[O-]	REAL300004549538	0	58	0.0	-74.87	427.46	10.18	-64.69
O=C([O-])C1=CC=CC(CC(=O)N2CCCC([NH+]3CCOCC3)CC2)=C1	REAL300004549539	0	51	0.0	-87.85	375.75	9.27	-78.58
O=C([O-])C1CCCC(C(=O)N2CCCC([NH+]3CCOCC3)CC2)C1	REAL300004549540	0	54	0.0	-83.93	370.25	8.47	-75.46
O=C([O-])C1=CC=C(C(=O)N2CCCC([NH+]3CCOCC3)CC2)C=N1	REAL300004549541	0	47	0.0	-76.72	339.69	6.20	-70.52
O=C([O-])C1=CC=C(C(=O)N2CCCC([NH+]3CCOCC3)CC2)N=C1	REAL300004549542	0	47	0.0	-62.85	343.26	7.59	-55.26
CC(C)(CC(=O)[O-])CC(=O)N1CCCC([NH+]2CCOCC2)CC1	REAL300004549543	0	53	0.0	-73.84	360.26	8.04	-65.80
O=C([O-])C1=CC=C(C(=O)N2CCCC([NH+]3CCOCC3)CC2)C(F)=C1	REAL300004549544	0	48	0.0	-70.85	359.29	8.44	-62.41
O=C([O-])C1=CN=C(C(=O)N2CCCC([NH+]3CCOCC3)CC2)C=N1	REAL300004549545	0	46	0.0	-65.81	341.12	5.89	-59.92
O=C([O-])[C@H]1CC[C@H](C(=O)N2CCCC([NH+]3CCOCC3)CC2)CC1	REAL300004549546	0	54	0.0	-73.26	376.66	8.72	-64.54
O=C([O-])C1CCC(C(=O)N2CCCC([NH+]3CCOCC3)CC2)CC1	REAL300004549547	0	54	0.0	-75.14	372.53	8.50	-66.64
O=C([O-])C1=CC=C(CC(=O)N2CCCC([NH+]3CCOCC3)CC2)C=C1	REAL300004549548	0	51	0.0	-86.33	375.83	9.30	-77.03
O=C([O-])C1=CN(CC(=O)N2CCCC([NH+]3CCOCC3)CC2)N=N1	REAL300004549549	0	47	0.0	-86.87	352.93	5.21	-81.66
CC1=NC(C(=O)N2CCCC([NH+]3CCOCC3)CC2)=CC=C1C(=O)[O-]	REAL300004549550	0	50	0.0	-63.77	361.23	8.37	-55.40
O=C([O-])C1=CC=C(C(=O)N2CCCC([NH+]3CCOCC3)CC2)C=C1	REAL300004549551	0	48	0.0	-78.54	343.76	8.08	-70.46
O=C([O-])[C@@H]1CC[C@H](C(=O)N2CCCC([NH+]3CCOCC3)CC2)C1	REAL300004549552	0	51	0.0	-80.01	355.85	8.01	-72.00
O=C([O-])CC1=CC=CC(C(=O)N2CCCC([NH+]3CCOCC3)CC2)=C1	REAL300004549553	0	51	0.0	-86.60	366.01	8.85	-77.75
O=C([O-])CC1=C(C(=O)N2CCCC([NH+]3CCOCC3)CC2)C=CO1	REAL300004549554	0	48	0.0	-77.08	356.23	7.37	-69.71
CC1=COC(CC(=O)[O-])=C1C(=O)N1CCCC([NH+]2CCOCC2)CC1	REAL300004549555	0	51	0.0	-80.11	379.45	8.11	-72.00
O=C([O-])C1=CC=NC(C(=O)N2CCCC([NH+]3CCOCC3)CC2)=C1	REAL300004549556	0	47	0.0	-77.10	345.66	7.78	-69.32
O=C([O-])C12CC(C(=O)N3CCCC([NH+]4CCOCC4)CC3)(C1)C2	REAL300004549557	0	49	0.0	-73.89	349.11	7.92	-65.97
O=C([O-])C1(C(=O)N2CCCC([NH+]3CCOCC3)CC2)CCC1	REAL300004549558	0	48	0.0	-64.20	331.01	7.11	-57.09
O=C([O-])C1CCC(CC(=O)N2CCCC([NH+]3CCOCC3)CC2)CC1	REAL300004549559	0	57	0.0	-73.77	387.62	9.28	-64.49
O=C([O-])C12CCC(C(=O)N3CCCC([NH+]4CCOCC4)CC3)(CC1)C2	REAL300004549560	0	55	0.0	-84.12	377.11	8.67	-75.45
O=C([O-])C12CCC(C(=O)N3CCCC([NH+]4CCOCC4)CC3)(CC1)CC2	REAL300004549561	0	58	0.0	-77.74	383.56	8.83	-68.91
CC(C)(CC(=O)[O-])CC(=O)N1CCCC([NH+]2CCOCC2)CC1	REAL300004549562	0	53	0.0	-73.84	360.26	8.04	-65.80
CC(CC(=O)[O-])CC(=O)N1CCCC([NH+]2CCOCC2)CC1	REAL300004549563	0	50	0.0	-76.47	350.50	7.66	-68.81
O=C([O-])C1=C2N=CC=C(C(=O)N3CCCC([NH+]4CCOCC4)CC3)N2N=C1	REAL300004549564	0	50	0.0	-83.58	381.17	7.38	-76.20
O=C([O-])CC1=C(C(=O)N2CCCC([NH+]3CCOCC3)CC2)NC2=CC=CC=C21	REAL300004549565	0	55	0.0	-68.04	404.70	8.89	-59.15
O=C([O-])C1=CC(C(=O)N2CCCC([NH+]3CCOCC3)CC2)=NO1	REAL300004549566	0	44	0.0	-62.56	330.18	6.63	-55.93
O=C([O-])C1(C(=O)N2CCCC([NH+]3CCOCC3)CC2)CCCC1	REAL300004549567	0	51	0.0	-69.57	342.87	7.48	-62.09
CC1=C(C(=O)N2CCCC([NH+]3CCOCC3)CC2)C=C(C(=O)[O-])O1	REAL300004549568	0	48	0.0	-61.72	346.95	7.38	-54.34
CC1=C(C(=O)[O-])OC(C(=O)N2CCCC([NH+]3CCOCC3)CC2)=C1	REAL300004549569	0	48	0.0	-56.27	353.55	7.76	-48.51
O=C([O-])C1=CN(CC(=O)N2CCCC([NH+]3CCOCC3)CC2)N=C1	REAL300004549570	0	48	0.0	-83.46	357.86	6.69	-76.77
O=C([O-])C=CC1=CC=C(C(=O)N2CCCC([NH+]3CCOCC3)CC2)O1	REAL300004549571	0	49	0.0	-60.50	368.76	8.40	-52.10
O=C([O-])C1(C(=O)N2CCCC([NH+]3CCOCC3)CC2)CC2(CCC2)C1	REAL300004549572	0	55	0.0	-63.25	377.33	8.91	-54.34
O=C([O-])COC1=CC=C(C(=O)N2CCCC([NH+]3CCOCC3)CC2)C=C1	REAL300004549573	0	52	0.0	-72.59	383.30	8.62	-63.97
O=C([O-])CSCCC(=O)N1CCCC([NH+]2CCOCC2)CC1	REAL300004549574	0	48	0.0	-72.33	360.93	7.80	-64.53
O=C([O-])C1=CC=C(C(=O)N2CCCC([NH+]3CCOCC3)CC2)N=C1	REAL300004549575	0	47	0.0	-62.85	343.26	7.59	-55.26
O=C([O-])COCC(=O)N1CCCC([NH+]2CCOCC2)CC1	REAL300004549576	0	45	0.0	-79.62	330.03	6.49	-73.13
CN1N=C(C(=O)[O-])C=C1C(=O)N1CCCC([NH+]2CCOCC2)CC1	REAL300004549577	0	48	0.0	-74.77	349.26	5.93	-68.84
C[C@@H]1C[C@H](C(=O)N2CCCC([NH+]3CCOCC3)CC2)O[C@H]1C(=O)[O-]	REAL300004549578	0	52	0.0	-77.80	371.22	8.03	-69.77
CC(C)(CCC(=O)[O-])C(=O)N1CCCC([NH+]2CCOCC2)CC1	REAL300004549579	0	53	0.0	-80.98	357.69	7.50	-73.48
O=C([O-])CC1=CC=C(C(=O)N2CCCC([NH+]3CCOCC3)CC2)C=C1	REAL300004549580	0	51	0.0	-72.69	374.46	9.12	-63.57
O=C([O-])C=CC1=CC=C(C(=O)N2CCCC([NH+]3CCOCC3)CC2)C=C1	REAL300004549581	0	52	0.0	-80.28	375.85	9.38	-70.90
O=C([O-])C1=COC(C=CC(=O)N2CCCC([NH+]3CCOCC3)CC2)=C1	REAL300004549582	0	49	0.0	-77.85	369.30	8.03	-69.82
O=C([O-])CCC1=CC=CC=C1C(=O)N1CCCC([NH+]2CCOCC2)CC1	REAL300004549583	0	54	0.0	-69.09	390.78	9.87	-59.22
O=C([O-])C1=C(COCC(=O)N2CCCC([NH+]3CCOCC3)CC2)OC=N1	REAL300004549584	0	51	0.0	-81.25	383.92	4.39	-76.86
O=C([O-])C1=CC=C(C=CC(=O)N2CCCC([NH+]3CCOCC3)CC2)O1	REAL300004549585	0	49	0.0	-69.74	370.85	8.40	-61.34
O=C([O-])[C@@H]1CC[C@H](C(=O)N2CCCC([NH+]3CCOCC3)CC2)C1	REAL300004549586	0	51	0.0	-80.01	355.85	8.01	-72.00
CC1=CC=C(C(=O)N2CCCC([NH+]3CCOCC3)CC2)C=C1C(=O)[O-]	REAL300004549587	0	51	0.0	-75.42	368.06	8.86	-66.56
O=C([O-])C1=CN=CC(C(=O)N2CCCC([NH+]3CCOCC3)CC2)=C1	REAL300004549588	0	47	0.0	-65.17	346.97	6.54	-58.63
CC1=NC=C(C(=O)[O-])C=C1C(=O)N1CCCC([NH+]2CCOCC2)CC1	REAL300004549589	0	50	0.0	-69.79	364.05	7.08	-62.71
O=C([O-])C1=NN(CC(=O)N2CCCC([NH+]3CCOCC3)CC2)C=C1	REAL300004549590	0	48	0.0	-91.29	357.17	6.71	-84.58
O=C([O-])C1=NN(CCCC(=O)N2CCCC([NH+]3CCOCC3)CC2)C=C1	REAL300004549591	0	54	0.0	-96.19	400.83	8.16	-88.03
O=C([O-])[C@@H]1CC[C@@H]1C(=O)N1CCCC([NH+]2CCOCC2)CC1	REAL300004549592	0	48	0.0	-79.55	338.93	7.67	-71.88
O=C([O-])CC[C@@H]1CC[C@H](C(=O)N2CCCC([NH+]3CCOCC3)CC2)O1	REAL300004549593	0	55	0.0	-82.70	391.89	8.43	-74.27
O=C([O-])[C@@H]1CO[C@H](CCC(=O)N2CCCC([NH+]3CCOCC3)CC2)C1	REAL300004549594	0	55	0.0	-73.59	393.81	7.42	-66.17
O=C([O-])[C@@H]1CC[C@@H]1C(=O)N1CCCC([NH+]2CCOCC2)CC1	REAL300004549595	0	48	0.0	-79.55	338.93	7.67	-71.88
CC1=C(C(=O)N2CCCC([NH+]3CCOCC3)CC2)OC(C(=O)[O-])=C1	REAL300004549596	0	48	0.0	-56.24	353.51	7.84	-48.40
O=C([O-])[C@H]1C2C=CC(CC2)[C@H]1C(=O)N1CCCC([NH+]2CCOCC2)CC1	REAL300004549597	0	56	0.0	-82.35	375.96	9.85	-72.50
CC(C)C(C(=O)[O-])C(=O)N1CCCC([NH+]2CCOCC2)CC1	REAL300004549598	0	50	0.0	-66.13	347.80	7.40	-58.73
O=C([O-])[C@@H]1CCCC[C@@H]1C(=O)N1CCCC([NH+]2CCOCC2)CC1	REAL300004549599	0	54	0.0	-72.20	359.83	9.00	-63.20
O=C([O-])C1CCC[N@H+](CC(=O)N2CCCC(N3CCOCC3)CC2)C1	REAL300004549600	1	56	0.0	-49.29	391.71	6.57	-42.72
O=C([O-])C1CCC[N@@H+](CC(=O)N2CCCC(N3CCOCC3)CC2)C1	REAL300004549600	1	56	0.0	-45.47	384.37	6.16	-39.31
O=C([O-])C1(C(=O)N2CCCC([NH+]3CCOCC3)CC2)CC1C1=CC=CC=C1	REAL300004549601	0	55	0.0	-51.02	383.51	9.77	-41.25
O=C([O-])CC1=C(C(=O)N2CCCC([NH+]3CCOCC3)CC2)NC2=CC=CC=C21	REAL300004549602	0	55	0.0	-68.04	404.70	8.89	-59.15
O=C([O-])C1=CN(CC(=O)N2CCCC([NH+]3CCOCC3)CC2)C2=CC=CC=C12	REAL300004549603	0	55	0.0	-91.71	409.11	10.67	-81.04
O=C([O-])C1CC12CC(C(=O)N1CCCC([NH+]3CCOCC3)CC1)C2	REAL300004549604	0	52	0.0	-82.69	372.16	8.88	-73.81
O=C([O-])[C@H]1C[C@@H](C(=O)N2CCCC([NH+]3CCOCC3)CC2)C1	REAL300004549605	0	48	0.0	-73.84	341.31	7.50	-66.34
CC(C)[C@@]1(C(=O)[O-])C[C@@H]1C(=O)N1CCCC([NH+]2CCOCC2)CC1	REAL300004549606	0	54	0.0	-81.23	382.85	9.80	-71.43
CC1=CC=C(C(=O)[O-])C=C1C(=O)N1CCCC([NH+]2CCOCC2)CC1	REAL300004549607	0	51	0.0	-72.10	371.93	8.96	-63.14
CC1(C(=O)[O-])CC(C(=O)N2CCCC([NH+]3CCOCC3)CC2)C1	REAL300004549608	0	51	0.0	-70.01	358.87	7.95	-62.06
O=C([O-])C1=C(C(=O)N2CCCC([NH+]3CCOCC3)CC2)C=CS1	REAL300004549609	0	45	0.0	-67.72	341.63	8.30	-59.42
O=C([O-])C1=NNC(C(=O)N2CCCC([NH+]3CCOCC3)CC2)=C1	REAL300004549610	0	45	0.0	-80.75	328.88	5.31	-75.44
CC1=C(C(=O)[O-])C=NC=C1C(=O)N1CCCC([NH+]2CCOCC2)CC1	REAL300004549611	0	50	0.0	-69.61	361.08	7.01	-62.60
CCCC(C(=O)[O-])C(=O)N1CCCC([NH+]2CCOCC2)CC1	REAL300004549612	0	50	0.0	-65.98	352.51	7.62	-58.36
CC1=CC(C(=O)[O-])=CC=C1C(=O)N1CCCC([NH+]2CCOCC2)CC1	REAL300004549613	0	51	0.0	-74.13	373.44	9.01	-65.12
O=C([O-])C1=CC=C(C(=O)N2CCCC([NH+]3CCOCC3)CC2)C(Cl)=C1	REAL300004549614	0	48	0.0	-70.18	367.97	8.86	-61.32
O=C([O-])C1CC2(C1)CC(C(=O)N1CCCC([NH+]3CCOCC3)CC1)C2	REAL300004549615	0	55	0.0	-75.92	392.37	9.51	-66.41
COC1=CC(C(=O)[O-])=NC(C(=O)N2CCCC([NH+]3CCOCC3)CC2)=C1	REAL300004549616	0	51	0.0	-47.59	375.09	7.02	-40.57
CN1C(C(=O)[O-])=CC=C1C(=O)N1CCCC([NH+]2CCOCC2)CC1	REAL300004549617	0	49	0.0	-73.01	352.55	7.56	-65.45
O=C([O-])C1(C(=O)N2CCCC([NH+]3CCOCC3)CC2)CC=CC1	REAL300004549618	0	49	0.0	-53.69	339.43	7.55	-46.14
O=C([O-])CCC1=CC=C(C(=O)N2CCCC([NH+]3CCOCC3)CC2)C=C1	REAL300004549619	0	54	0.0	-72.50	395.85	9.92	-62.58
CC1=NNC(C(=O)N2CCCC([NH+]3CCOCC3)CC2)=C1C(=O)[O-]	REAL300004549620	0	48	0.0	-71.31	353.34	5.16	-66.15
CC1=C(C(=O)[O-])C(C(=O)N2CCCC([NH+]3CCOCC3)CC2)=NN1	REAL300004549620	1	48	0.0	-82.33	347.28	6.98	-75.35
O=C([O-])CC1(CC(=O)N2CCCC([NH+]3CCOCC3)CC2)CC1	REAL300004549621	0	51	0.0	-71.59	364.70	8.46	-63.13
O=C([O-])C1C(F)(F)C12CC(C(=O)N1CCCC([NH+]3CCOCC3)CC1)C2	REAL300004549622	0	52	0.0	-76.16	384.31	9.04	-67.12
O=C([O-])C1=NC(C(=O)N2CCCC([NH+]3CCOCC3)CC2)=CS1	REAL300004549623	0	44	0.0	-49.72	338.15	6.59	-43.13
COC(C(=O)[O-])C(=O)N1CCCC([NH+]2CCOCC2)CC1	REAL300004549624	0	45	0.0	-57.42	320.90	5.91	-51.51
C[C@]1(C(=O)N2CCCC([NH+]3CCOCC3)CC2)C[C@H]1C(=O)[O-]	REAL300004549625	0	48	0.0	-69.43	338.34	7.37	-62.06
CC1=C(C(=O)N2CCCC([NH+]3CCOCC3)CC2)C=C(C(=O)[O-])S1	REAL300004549626	0	48	0.0	-70.84	365.20	8.26	-62.58
O=C([O-])C1=CC2=C(S1)SC(C(=O)N1CCCC([NH+]3CCOCC3)CC1)=C2	REAL300004549627	0	48	0.0	-84.18	374.16	8.69	-75.49
COC1=CC(C(=O)[O-])=C(Cl)C(C(=O)N2CCCC([NH+]3CCOCC3)CC2)=C1	REAL300004549628	0	52	0.0	-69.94	393.18	8.01	-61.93
CC1=C(C(=O)[O-])C=CC(F)=C1C(=O)N1CCCC([NH+]2CCOCC2)CC1	REAL300004549629	0	51	0.0	-69.08	377.27	8.99	-60.09
O=C([O-])C1=C2C=C(C(=O)N3CCCC([NH+]4CCOCC4)CC3)SC2=CC=C1	REAL300004549630	0	51	0.0	-96.13	379.52	9.39	-86.74
O=C([O-])C1=NC=CC=C1CCC(=O)N1CCCC([NH+]2CCOCC2)CC1	REAL300004549631	0	53	0.0	-70.81	384.79	8.11	-62.70
O=C([O-])C12CC(C(=O)N3CCCC([NH+]4CCOCC4)CC3)(C1)OC2	REAL300004549632	0	50	0.0	-71.39	354.42	6.71	-64.68
O=C([O-])C1=CC=C(/C=C/C(=O)N2CCCC([NH+]3CCOCC3)CC2)C=C1	REAL300004549633	0	52	0.0	-80.47	384.35	9.75	-70.72
CC1CC1(C(=O)[O-])C(=O)N1CCCC([NH+]2CCOCC2)CC1	REAL300004549634	0	48	0.0	-70.61	342.48	7.38	-63.23
O=C([O-])C1(C(=O)N2CCCC([NH+]3CCOCC3)CC2)CC2(CCC2)C1	REAL300004549635	0	55	0.0	-63.25	377.33	8.91	-54.34
CN1N=CC(C(=O)[O-])=C1C(=O)N1CCCC([NH+]2CCOCC2)CC1	REAL300004549636	0	48	0.0	-80.02	358.15	5.99	-74.03
O=C([O-])C1=CSC2=C1NC(C(=O)N1CCCC([NH+]3CCOCC3)CC1)=C2	REAL300004549637	0	49	0.0	-57.82	371.09	8.13	-49.69
O=C([O-])C1=CC2=C(C=C(C(=O)N3CCCC([NH+]4CCOCC4)CC3)N2)S1	REAL300004549638	0	49	0.0	-76.11	370.34	8.33	-67.78
O=C([O-])C1=COC2=C1NC(C(=O)N1CCCC([NH+]3CCOCC3)CC1)=C2	REAL300004549639	0	49	0.0	-68.71	365.89	7.10	-61.61
CC1=C(C(=O)[O-])C=CC=C1C(=O)N1CCCC([NH+]2CCOCC2)CC1	REAL300004549640	0	51	0.0	-72.94	366.87	8.87	-64.07
O=C([O-])C1=CC=C(C=CC(=O)N2CCCC([NH+]3CCOCC3)CC2)C=N1	REAL300004549641	0	51	0.0	-81.27	380.27	8.01	-73.26
C=C1CCC1(C(=O)[O-])C(=O)N1CCCC([NH+]2CCOCC2)CC1	REAL300004549642	0	49	0.0	-52.12	343.08	7.49	-44.63
O=C([O-])C1=CSC(C(=O)N2CCCC([NH+]3CCOCC3)CC2)=C1	REAL300004549643	0	45	0.0	-90.27	336.79	7.04	-83.23
O=C([O-])[C@H]1[C@@H]2CC[C@@H](O2)[C@H]1C(=O)N1CCCC([NH+]2CCOCC2)CC1	REAL300004549644	0	53	0.0	-76.50	370.06	6.75	-69.75
O=C([O-])C1=CC=CC2=C(C(=O)N3CCCC([NH+]4CCOCC4)CC3)C=CC=C12	REAL300004549645	0	54	0.0	-76.64	392.64	10.46	-66.18
CC(C)[C@]1(C(=O)N2CCCC([NH+]3CCOCC3)CC2)C[C@H]1C(=O)[O-]	REAL300004549646	0	54	0.0	-50.99	370.40	8.33	-42.66
CC1=CC(C(=O)[O-])=CC=C1CC(=O)N1CCCC([NH+]2CCOCC2)CC1	REAL300004549647	0	54	0.0	-87.72	392.86	9.80	-77.92
O=C([O-])C1=CSC(CC(=O)N2CCCC([NH+]3CCOCC3)CC2)=C1	REAL300004549648	0	48	0.0	-85.68	367.29	8.42	-77.26
O=C([O-])C1=CC=C(CC(=O)N2CCCC([NH+]3CCOCC3)CC2)C=C1F	REAL300004549649	0	51	0.0	-88.56	380.30	9.31	-79.25
CC1(C)[C@H](C(=O)[O-])[C@@H]1C(=O)N1CCCC([NH+]2CCOCC2)CC1	REAL300004549650	0	51	0.0	-69.57	355.83	8.42	-61.15
O=C([O-])C1=C2CCCCC2=C(C(=O)N2CCCC([NH+]3CCOCC3)CC2)S1	REAL300004549651	0	55	0.0	-67.95	394.33	9.66	-58.29
O=C([O-])C12CCC(C(=O)N3CCCC([NH+]4CCOCC4)CC3)(CC1)CC2	REAL300004549652	0	58	0.0	-77.74	383.56	8.83	-68.91
CC1=[NH+]C(N2CCOCC2)=CC=C1NC(=O)C1=CC=C(C(=O)[O-])C=C1	REAL300004549653	1	44	0.0	-65.82	349.01	6.18	-59.64
CC1=[NH+]C(N2CCOCC2)=CC=C1NC(=O)C1=CC=CC(OCC(=O)[O-])=C1	REAL300004549654	1	48	0.0	-71.05	381.02	6.49	-64.56
CC1=[NH+]C(N2CCOCC2)=CC=C1NC(=O)C1=CC=CC(C(=O)[O-])=C1	REAL300004549655	1	44	0.0	-73.17	349.94	6.22	-66.95
CC1=[NH+]C(N2CCOCC2)=CC=C1NC(=O)C1=CC=C(C(=O)[O-])S1	REAL300004549656	1	41	0.0	-58.16	343.30	5.35	-52.81
CC1=[NH+]C(N2CCOCC2)=CC=C1NC(=O)C1=CC=CC(C(=O)[O-])=N1	REAL300004549657	1	43	0.0	-52.63	348.05	4.50	-48.13
CC1=[NH+]C(N2CCOCC2)=CC=C1NC(=O)CCC1=CC=C(C(=O)[O-])C=C1	REAL300004549658	1	50	0.0	-71.80	395.09	7.66	-64.14
CC1=[NH+]C(N2CCOCC2)=CC=C1NC(=O)C1=CC=NC(C(=O)[O-])=C1	REAL300004549659	1	43	0.0	-76.22	346.02	4.45	-71.77
CC1=[NH+]C(N2CCOCC2)=CC=C1NC(=O)C=CC1=CC=C(C(=O)[O-])C=C1	REAL300004549660	1	48	0.0	-71.22	384.46	7.41	-63.81
CC1=[NH+]C(N2CCOCC2)=CC=C1NC(=O)C1=CC(C(=O)[O-])=CC([N+](=O)[O-])=C1	REAL300004549661	1	46	0.0	-53.46	377.19	6.85	-46.61
CC1=[NH+]C(N2CCOCC2)=CC=C1NC(=O)C1=CC(C(=O)[O-])=CC([N+](=O)[O-])=C1	REAL300004549662	1	46	0.0	-53.46	377.19	6.85	-46.61
CC1=[NH+]C(N2CCOCC2)=CC=C1NC(=O)C1=CC=C(C(=O)[O-])O1	REAL300004549663	1	41	0.0	-53.52	336.37	4.62	-48.90
CC1=[NH+]C(N2CCOCC2)=CC=C1NC(=O)CCC1=CC=CC=C1C(=O)[O-]	REAL300004549664	1	50	0.0	-58.00	385.87	7.41	-50.59
CC1=CC(C(=O)NC2=CC=C(N3CCOCC3)[NH+]=C2C)=CC(C)=C1OCC(=O)[O-]	REAL300004549665	1	54	0.0	-68.69	424.10	8.01	-60.68
CC1=[NH+]C(N2CCOCC2)=CC=C1NC(=O)CC1=CC=CC(C(=O)[O-])=C1	REAL300004549666	1	47	0.0	-74.10	374.62	6.88	-67.22
CC1=[NH+]C(N2CCOCC2)=CC=C1NC(=O)C1(C(=O)[O-])CC1	REAL300004549667	1	41	0.0	-41.70	322.73	4.74	-36.96
CC1=[NH+]C(N2CCOCC2)=CC=C1NC(=O)C1(C(=O)[O-])CC1	REAL300004549668	1	41	0.0	-41.70	322.73	4.74	-36.96
CC1=[NH+]C(N2CCOCC2)=CC=C1NC(=O)C1CCCC(C(=O)[O-])C1	REAL300004549669	1	50	0.0	-71.05	367.86	6.22	-64.83
CC1=[NH+]C(N2CCOCC2)=CC=C1NC(=O)C1=CC=C(C(=O)[O-])N=C1	REAL300004549670	1	43	0.0	-66.11	344.87	4.39	-61.72
CC1=[NH+]C(N2CCOCC2)=CC=C1NC(=O)C1=CC=C(C(=O)[O-])C=N1	REAL300004549671	1	43	0.0	-55.74	346.40	4.44	-51.30
CC1=[NH+]C(N2CCOCC2)=CC=C1NC(=O)CC(C)(C)CC(=O)[O-]	REAL300004549672	1	49	0.0	-63.64	359.11	5.64	-58.00
CC1=[NH+]C(N2CCOCC2)=CC=C1NC(=O)C1=CC=C(C(=O)[O-])C=C1F	REAL300004549673	1	44	0.0	-65.58	354.46	6.28	-59.30
CC1=[NH+]C(N2CCOCC2)=CC=C1NC(=O)C1=CN=C(C(=O)[O-])C=N1	REAL300004549674	1	42	0.0	-58.28	341.98	2.57	-55.71
CC1=[NH+]C(N2CCOCC2)=CC=C1NC(=O)[C@H]1CC[C@H](C(=O)[O-])CC1	REAL300004549675	1	50	0.0	-64.74	374.95	6.41	-58.33
CC1=[NH+]C(N2CCOCC2)=CC=C1NC(=O)C1CCC(C(=O)[O-])CC1	REAL300004549676	1	50	0.0	-65.54	375.93	6.44	-59.10
CC1=[NH+]C(N2CCOCC2)=CC=C1NC(=O)CC1=CC=C(C(=O)[O-])C=C1	REAL300004549677	1	47	0.0	-77.01	373.69	6.86	-70.15
CC1=[NH+]C(N2CCOCC2)=CC=C1NC(=O)CN1C=C(C(=O)[O-])N=N1	REAL300004549678	1	43	0.0	-77.65	351.77	2.88	-74.77
CC1=NC(C(=O)NC2=CC=C(N3CCOCC3)[NH+]=C2C)=CC=C1C(=O)[O-]	REAL300004549679	1	46	0.0	-55.40	362.35	4.93	-50.47
CC1=[NH+]C(N2CCOCC2)=CC=C1NC(=O)C1=CC=C(C(=O)[O-])C=C1	REAL300004549680	1	44	0.0	-65.82	349.01	6.18	-59.64
CC1=[NH+]C(N2CCOCC2)=CC=C1NC(=O)[C@H]1CC[C@@H](C(=O)[O-])C1	REAL300004549681	1	47	0.0	-68.81	356.41	5.74	-63.07
CC1=[NH+]C(N2CCOCC2)=CC=C1NC(=O)C1=CC=CC(CC(=O)[O-])=C1	REAL300004549682	1	47	0.0	-67.14	372.12	6.98	-60.16
CC1=[NH+]C(N2CCOCC2)=CC=C1NC(=O)C1=C(CC(=O)[O-])OC=C1	REAL300004549683	1	44	0.0	-63.93	352.41	5.12	-58.81
CC1=COC(CC(=O)[O-])=C1C(=O)NC1=CC=C(N2CCOCC2)[NH+]=C1C	REAL300004549684	1	47	0.0	-48.74	379.24	5.76	-42.98
CC1=[NH+]C(N2CCOCC2)=CC=C1NC(=O)C1=CC(C(=O)[O-])=CC=N1	REAL300004549685	1	43	0.0	-60.68	347.53	4.51	-56.17
CC1=[NH+]C(N2CCOCC2)=CC=C1NC(=O)C12CC(C(=O)[O-])(C1)C2	REAL300004549686	1	45	0.0	-62.92	353.38	5.78	-57.14
CC1=[NH+]C(N2CCOCC2)=CC=C1NC(=O)C1(C(=O)[O-])CCC1	REAL300004549687	1	44	0.0	-41.81	336.69	5.18	-36.63
CC1=[NH+]C(N2CCOCC2)=CC=C1NC(=O)C(C)(C)C(=O)[O-]	REAL300004549688	1	43	0.0	-62.63	329.74	5.33	-57.30
CC1=[NH+]C(N2CCOCC2)=CC=C1NC(=O)CC1CCC(C(=O)[O-])CC1	REAL300004549689	1	53	0.0	-71.24	393.81	7.12	-64.12
CC1=[NH+]C(N2CCOCC2)=CC=C1NC(=O)C12CCC(C(=O)[O-])(CC1)C2	REAL300004549690	1	51	0.0	-72.02	382.77	6.56	-65.46
CC1=[NH+]C(N2CCOCC2)=CC=C1NC(=O)C12CCC(C(=O)[O-])(CC1)CC2	REAL300004549691	1	54	0.0	-68.16	392.63	7.06	-61.10
CC1=[NH+]C(N2CCOCC2)=CC=C1NC(=O)CC(C)(C)CC(=O)[O-]	REAL300004549692	1	49	0.0	-63.64	359.11	5.64	-58.00
CC1=[NH+]C(N2CCOCC2)=CC=C1NC(=O)CCCC(=O)[O-]	REAL300004549693	1	43	0.0	-65.57	336.76	4.82	-60.75
CC1=[NH+]C(N2CCOCC2)=CC=C1NC(=O)CC(C)CC(=O)[O-]	REAL300004549694	1	46	0.0	-64.94	349.36	5.27	-59.67
CC1=[NH+]C(N2CCOCC2)=CC=C1NC(=O)C1=CC=NC2=C(C(=O)[O-])C=NN21	REAL300004549695	1	46	0.0	-68.04	371.78	5.51	-62.53
CC1=[NH+]C(N2CCOCC2)=CC=C1NC(=O)C1=C(CC(=O)[O-])C2=CC=CC=C2N1	REAL300004549696	1	51	0.0	-69.03	402.10	6.92	-62.11
CC1=[NH+]C(N2CCOCC2)=CC=C1NC(=O)C1=NOC(C(=O)[O-])=C1	REAL300004549697	1	40	0.0	-53.17	329.89	3.75	-49.42
CC1=[NH+]C(N2CCOCC2)=CC=C1NC(=O)C1(C(=O)[O-])CCCC1	REAL300004549698	1	47	0.0	-46.05	350.90	5.86	-40.19
CC1=C(C(=O)NC2=CC=C(N3CCOCC3)[NH+]=C2C)C=C(C(=O)[O-])O1	REAL300004549699	1	44	0.0	-58.27	353.09	5.38	-52.89
CC1=C(C(=O)[O-])OC(C(=O)NC2=CC=C(N3CCOCC3)[NH+]=C2C)=C1	REAL300004549700	1	44	0.0	-53.80	353.35	5.16	-48.64
CC1=[NH+]C(N2CCOCC2)=CC=C1NC(=O)CN1C=C(C(=O)[O-])C=N1	REAL300004549701	1	44	0.0	-73.60	356.69	4.36	-69.24
CC1=[NH+]C(N2CCOCC2)=CC=C1NC(=O)C1=CC=C(C=CC(=O)[O-])O1	REAL300004549702	1	45	0.0	-58.57	369.48	5.79	-52.78
CC1=[NH+]C(N2CCOCC2)=CC=C1NC(=O)C1(C(=O)[O-])CC2(CCC2)C1	REAL300004549703	1	51	0.0	-41.02	381.04	6.89	-34.13
CC1=[NH+]C(N2CCOCC2)=CC=C1NC(=O)C1=CC=C(OCC(=O)[O-])C=C1	REAL300004549704	1	48	0.0	-65.78	380.04	6.47	-59.31
CC1=[NH+]C(N2CCOCC2)=CC=C1NC(=O)CCSCC(=O)[O-]	REAL300004549705	1	44	0.0	-63.08	359.79	5.40	-57.68
CC1=[NH+]C(N2CCOCC2)=CC=C1NC(=O)C1=CC=C(C(=O)[O-])C=N1	REAL300004549706	1	43	0.0	-55.74	346.40	4.44	-51.30
CC1=[NH+]C(N2CCOCC2)=CC=C1NC(=O)COCC(=O)[O-]	REAL300004549707	1	41	0.0	-67.19	328.89	3.97	-63.22
CC1=[NH+]C(N2CCOCC2)=CC=C1NC(=O)C1=CC(C(=O)[O-])=NN1C	REAL300004549708	1	44	0.0	-73.95	349.46	4.05	-69.90
CC1=[NH+]C(N2CCOCC2)=CC=C1NC(=O)[C@H]1C[C@@H](C)[C@H](C(=O)[O-])O1	REAL300004549709	1	48	0.0	-68.77	371.28	5.57	-63.20
CC1=[NH+]C(N2CCOCC2)=CC=C1NC(=O)C(C)(C)CCC(=O)[O-]	REAL300004549710	1	49	0.0	-67.26	367.95	5.75	-61.51
CC1=[NH+]C(N2CCOCC2)=CC=C1NC(=O)C1=CC=C(CC(=O)[O-])C=C1	REAL300004549711	1	47	0.0	-62.33	371.21	6.96	-55.37
CC1=[NH+]C(N2CCOCC2)=CC=C1NC(=O)C1=CC=C(C=CC(=O)[O-])C=C1	REAL300004549712	1	48	0.0	-68.14	381.10	7.46	-60.68
CC1=[NH+]C(N2CCOCC2)=CC=C1NC(=O)C=CC1=CC(C(=O)[O-])=CO1	REAL300004549713	1	45	0.0	-66.02	368.06	5.63	-60.39
CC1=[NH+]C(N2CCOCC2)=CC=C1NC(=O)C1=CC=CC=C1CCC(=O)[O-]	REAL300004549714	1	50	0.0	-66.89	384.71	7.74	-59.15
CC1=[NH+]C(N2CCOCC2)=CC=C1NC(=O)C=CC1=CC=C(C(=O)[O-])O1	REAL300004549716	1	45	0.0	-62.65	370.54	6.02	-56.63
CC1=[NH+]C(N2CCOCC2)=CC=C1NC(=O)[C@H]1CC[C@@H](C(=O)[O-])C1	REAL300004549717	1	47	0.0	-68.81	356.41	5.74	-63.07
CC1=CC=C(C(=O)NC2=CC=C(N3CCOCC3)[NH+]=C2C)C=C1C(=O)[O-]	REAL300004549718	1	47	0.0	-73.79	368.39	6.82	-66.97
CC1=[NH+]C(N2CCOCC2)=CC=C1NC(=O)C1=CN=CC(C(=O)[O-])=C1	REAL300004549719	1	43	0.0	-65.76	344.15	4.37	-61.39
CC1=NC=C(C(=O)[O-])C=C1C(=O)NC1=CC=C(N2CCOCC2)[NH+]=C1C	REAL300004549720	1	46	0.0	-52.92	360.77	5.07	-47.85
CC1=[NH+]C(N2CCOCC2)=CC=C1NC(=O)CN1C=CC(C(=O)[O-])=N1	REAL300004549721	1	44	0.0	-82.15	356.03	4.38	-77.77
CC1=[NH+]C(N2CCOCC2)=CC=C1NC(=O)CCCN1C=CC(C(=O)[O-])=N1	REAL300004549722	1	50	0.0	-83.34	398.70	5.72	-77.62
CC1=[NH+]C(N2CCOCC2)=CC=C1NC(=O)[C@H]1CC[C@H]1C(=O)[O-]	REAL300004549723	1	44	0.0	-47.31	334.53	5.56	-41.75
CC1=[NH+]C(N2CCOCC2)=CC=C1NC(=O)[C@H]1CC[C@@H](CCC(=O)[O-])O1	REAL300004549724	1	51	0.0	-71.96	392.68	6.00	-65.96
CC1=[NH+]C(N2CCOCC2)=CC=C1NC(=O)CC[C@@H]1C[C@H](C(=O)[O-])CO1	REAL300004549725	1	51	0.0	-63.91	391.23	4.98	-58.93
CC1=[NH+]C(N2CCOCC2)=CC=C1NC(=O)[C@H]1CC[C@H]1C(=O)[O-]	REAL300004549726	1	44	0.0	-47.31	334.53	5.56	-41.75
CC1=[NH+]C(N2CCOCC2)=CC=C1NC(=O)[C@H]1C[C@H]1C(=O)[O-]	REAL300004549727	1	41	0.0	-61.21	321.14	5.24	-55.97
CC1=C(C(=O)NC2=CC=C(N3CCOCC3)[NH+]=C2C)OC(C(=O)[O-])=C1	REAL300004549728	1	44	0.0	-53.78	353.24	5.26	-48.52
CC1=[NH+]C(N2CCOCC2)=CC=C1NC(=O)[C@@H]1C2C=CC(CC2)[C@@H]1C(=O)[O-]	REAL300004549729	1	52	0.0	-37.92	372.32	7.50	-30.42
CCC(C(=O)[O-])C(=O)NC1=CC=C(N2CCOCC2)[NH+]=C1C	REAL300004549730	1	43	0.0	-41.73	327.55	4.75	-36.98
CC1=[NH+]C(N2CCOCC2)=CC=C1NC(=O)C(C(=O)[O-])C(C)C	REAL300004549731	1	46	0.0	-42.93	344.74	5.22	-37.71
CC1=[NH+]C(N2CCOCC2)=CC=C1NC(=O)[C@H]1CCCC[C@H]1C(=O)[O-]	REAL300004549732	1	50	0.0	-61.72	363.53	6.85	-54.87
CC1=[NH+]C(N2CCOCC2)=CC=C1NC(=O)[C@@H]1C[C@H]1C(=O)[O-]	REAL300004549734	1	41	0.0	-59.06	325.42	4.70	-54.36
CC1=[NH+]C(N2CCOCC2)=CC=C1NC(=O)C1(C(=O)[O-])CC1C1=CC=CC=C1	REAL300004549735	1	51	0.0	-43.39	392.11	8.21	-35.18
CC1=[NH+]C(N2CCOCC2)=CC=C1NC(=O)C1=C(CC(=O)[O-])C2=CC=CC=C2N1	REAL300004549736	1	51	0.0	-69.03	402.10	6.92	-62.11
CC1=[NH+]C(N2CCOCC2)=CC=C1NC(=O)CN1C=C(C(=O)[O-])C2=CC=CC=C21	REAL300004549737	1	51	0.0	-84.29	407.99	8.34	-75.95
CC1=[NH+]C(N2CCOCC2)=CC=C1NC(=O)C1CC2(CC2C(=O)[O-])C1	REAL300004549738	1	48	0.0	-58.24	372.37	6.57	-51.67
CC1=[NH+]C(N2CCOCC2)=CC=C1NC(=O)[C@H]1C[C@@H](C(=O)[O-])C1	REAL300004549739	1	44	0.0	-65.46	342.10	5.21	-60.25
CC1=[NH+]C(N2CCOCC2)=CC=C1NC(=O)[C@H]1C[C@]1(C(=O)[O-])C(C)C	REAL300004549740	1	50	0.0	-65.48	376.87	7.19	-58.29
CC1=CC=C(C(=O)[O-])C=C1C(=O)NC1=CC=C(N2CCOCC2)[NH+]=C1C	REAL300004549741	1	47	0.0	-54.16	365.31	6.88	-47.28
CC1=[NH+]C(N2CCOCC2)=CC=C1NC(=O)C1CC(C)(C(=O)[O-])C1	REAL300004549742	1	47	0.0	-66.27	359.16	5.63	-60.64
CC1=[NH+]C(N2CCOCC2)=CC=C1NC(=O)C1=C(C(=O)[O-])SC=C1	REAL300004549743	1	41	0.0	-62.02	337.56	5.91	-56.11
CC1=[NH+]C(N2CCOCC2)=CC=C1NC(=O)C1=CN=CC(C(=O)[O-])=C1C	REAL300004549745	1	46	0.0	-64.76	354.26	4.91	-59.85
CCCC(C(=O)[O-])C(=O)NC1=CC=C(N2CCOCC2)[NH+]=C1C	REAL300004549746	1	46	0.0	-43.16	350.41	5.41	-37.75
CC1=CC(C(=O)[O-])=CC=C1C(=O)NC1=CC=C(N2CCOCC2)[NH+]=C1C	REAL300004549747	1	47	0.0	-66.35	365.29	6.88	-59.47
CC1=[NH+]C(N2CCOCC2)=CC=C1NC(=O)C1=CC=C(C(=O)[O-])C=C1Cl	REAL300004549748	1	44	0.0	-64.59	362.41	6.72	-57.87
CC1=[NH+]C(N2CCOCC2)=CC=C1NC(=O)C1CC2(CC(C(=O)[O-])C2)C1	REAL300004549749	1	51	0.0	-68.36	390.92	7.07	-61.29
COC1=CC(C(=O)[O-])=NC(C(=O)NC2=CC=C(N3CCOCC3)[NH+]=C2C)=C1	REAL300004549750	1	47	0.0	-50.42	376.86	3.76	-46.66
CC1=[NH+]C(N2CCOCC2)=CC=C1NC(=O)C1=CC=C(C(=O)[O-])N1C	REAL300004549751	1	45	0.0	-57.63	348.44	5.51	-52.12
CC1=[NH+]C(N2CCOCC2)=CC=C1NC(=O)C1(C(=O)[O-])CC=CC1	REAL300004549752	1	45	0.0	-43.52	346.62	5.69	-37.83
CC1=[NH+]C(N2CCOCC2)=CC=C1NC(=O)C1=CC=C(CCC(=O)[O-])C=C1	REAL300004549753	1	50	0.0	-65.22	392.61	7.76	-57.46
CC1=C(C(=O)[O-])C(C(=O)NC2=CC=C(N3CCOCC3)[NH+]=C2C)=NN1	REAL300004549754	1	44	0.0	-61.52	347.85	4.06	-57.46
CC1=[NH+]C(N2CCOCC2)=CC=C1NC(=O)CC1(CC(=O)[O-])CC1	REAL300004549755	1	47	0.0	-54.09	358.38	5.80	-48.29
CC1=[NH+]C(N2CCOCC2)=CC=C1NC(=O)C1CC2(C1)C(C(=O)[O-])C2(F)F	REAL300004549756	1	48	0.0	-63.71	384.03	6.71	-57.00
CC1=[NH+]C(N2CCOCC2)=CC=C1NC(=O)C1=CSC(C(=O)[O-])=N1	REAL300004549757	1	40	0.0	-50.20	338.67	3.31	-46.89
COC(C(=O)[O-])C(=O)NC1=CC=C(N2CCOCC2)[NH+]=C1C	REAL300004549758	1	41	0.0	-47.24	324.62	3.81	-43.43
CC1=[NH+]C(N2CCOCC2)=CC=C1NC(=O)[C@@]1(C)C[C@H]1C(=O)[O-]	REAL300004549759	1	44	0.0	-62.29	342.08	5.73	-56.56
CC1=C(C(=O)NC2=CC=C(N3CCOCC3)[NH+]=C2C)C=C(C(=O)[O-])S1	REAL300004549760	1	44	0.0	-55.23	359.21	6.05	-49.18
CC1=[NH+]C(N2CCOCC2)=CC=C1NC(=O)C1=C(F)C=CC(C(=O)[O-])=C1C	REAL300004549761	1	47	0.0	-57.29	377.92	6.65	-50.64
CC1=[NH+]C(N2CCOCC2)=CC=C1NC(=O)C1=CC2=C(C(=O)[O-])C=CC=C2S1	REAL300004549762	1	47	0.0	-69.84	384.18	7.46	-62.38
CC1=[NH+]C(N2CCOCC2)=CC=C1NC(=O)CCC1=CC=CN=C1C(=O)[O-]	REAL300004549763	1	49	0.0	-62.31	383.59	5.67	-56.64
CC1=[NH+]C(N2CCOCC2)=CC=C1NC(=O)C12CC(C(=O)[O-])(C1)CO2	REAL300004549764	1	46	0.0	-57.81	359.14	3.78	-54.03
CC1=[NH+]C(N2CCOCC2)=CC=C1NC(=O)/C=C/C1=CC=C(C(=O)[O-])C=C1	REAL300004549765	1	48	0.0	-71.06	384.44	7.41	-63.65
CC1=[NH+]C(N2CCOCC2)=CC=C1NC(=O)C1(C(=O)[O-])CC1C	REAL300004549766	1	44	0.0	-41.89	335.67	5.45	-36.44
CC1=[NH+]C(N2CCOCC2)=CC=C1NC(=O)C1(C(=O)[O-])CC2(CCC2)C1	REAL300004549767	1	51	0.0	-41.02	381.04	6.89	-34.13
CC1=[NH+]C(N2CCOCC2)=CC=C1NC(=O)C1=C(C(=O)[O-])C=NN1C	REAL300004549768	1	44	0.0	-68.42	342.25	4.69	-63.73
CC1=[NH+]C(N2CCOCC2)=CC=C1NC(=O)C1=CC2=C(N1)C(C(=O)[O-])=CS2	REAL300004549769	1	45	0.0	-56.75	374.19	5.19	-51.56
CC1=[NH+]C(N2CCOCC2)=CC=C1NC(=O)C1=CC2=C(C=C(C(=O)[O-])S2)N1	REAL300004549770	1	45	0.0	-68.20	375.30	5.36	-62.84
CC1=[NH+]C(N2CCOCC2)=CC=C1NC(=O)C1=CC2=C(N1)C(C(=O)[O-])=CO2	REAL300004549771	1	45	0.0	-58.43	366.47	4.37	-54.06
CC1=[NH+]C(N2CCOCC2)=CC=C1NC(=O)C1=CC=CC(C(=O)[O-])=C1C	REAL300004549772	1	47	0.0	-70.58	359.06	6.71	-63.87
CC1=[NH+]C(N2CCOCC2)=CC=C1NC(=O)C=CC1=CC=C(C(=O)[O-])N=C1	REAL300004549773	1	47	0.0	-72.52	379.29	5.59	-66.93
C=C1CCC1(C(=O)[O-])C(=O)NC1=CC=C(N2CCOCC2)[NH+]=C1C	REAL300004549774	1	45	0.0	-46.32	351.02	5.46	-40.86
CC1=[NH+]C(N2CCOCC2)=CC=C1NC(=O)C1=CC(C(=O)[O-])=CS1	REAL300004549775	1	41	0.0	-67.73	343.16	5.23	-62.50
CC1=[NH+]C(N2CCOCC2)=CC=C1NC(=O)C1=CC=CC2=C(C(=O)[O-])C=CC=C12	REAL300004549777	1	50	0.0	-73.45	385.98	8.29	-65.16
CC1=[NH+]C(N2CCOCC2)=CC=C1NC(=O)[C@@]1(C(C)C)C[C@H]1C(=O)[O-]	REAL300004549778	1	50	0.0	-50.15	377.92	6.14	-44.01
CC1=CC(C(=O)[O-])=CC=C1CC(=O)NC1=CC=C(N2CCOCC2)[NH+]=C1C	REAL300004549779	1	50	0.0	-78.42	391.33	7.36	-71.06
CC1=[NH+]C(N2CCOCC2)=CC=C1NC(=O)CC1=CC(C(=O)[O-])=CS1	REAL300004549780	1	44	0.0	-73.30	366.17	6.03	-67.27
CC1=[NH+]C(N2CCOCC2)=CC=C1NC(=O)CC1=CC=C(C(=O)[O-])C(F)=C1	REAL300004549781	1	47	0.0	-80.56	379.16	6.91	-73.65
CC1=[NH+]C(N2CCOCC2)=CC=C1NC(=O)[C@H]1[C@@H](C(=O)[O-])C1(C)C	REAL300004549782	1	47	0.0	-52.42	355.69	5.71	-46.71
CC1=[NH+]C(N2CCOCC2)=CC=C1NC(=O)C12CCC(C(=O)[O-])(CC1)CC2	REAL300004549783	1	54	0.0	-68.16	392.63	7.06	-61.10
O=C([O-])C1CCC[N@H+](CC(=O)N2CCCCC2C2=NNC=C2)C1	REAL300004549840	0	47	0.0	-48.22	348.74	7.46	-40.76
O=C([O-])C1CCC[N@@H+](CC(=O)N2CCCCC2C2=NNC=C2)C1	REAL300004549840	1	47	0.0	-47.12	342.27	7.45	-39.67
O=C([O-])C1CCC[N@H+](CC(=O)N2CCC(CC(F)(F)F)C2)C1	REAL300004550140	0	43	0.0	-45.75	330.52	7.95	-37.80
O=C([O-])C1CCC[N@@H+](CC(=O)N2CCC(CC(F)(F)F)C2)C1	REAL300004550140	1	43	0.0	-48.14	337.88	8.39	-39.75
CN(CC1=CC2=CC=CC=C2N1)C(=O)C[N@@H+]1CCCC(C(=O)[O-])C1	REAL300004550279	0	47	0.0	-49.26	360.49	9.43	-39.83
CN(CC1=CC2=CC=CC=C2N1)C(=O)C[N@H+]1CCCC(C(=O)[O-])C1	REAL300004550279	1	47	0.0	-49.62	366.68	9.45	-40.17
O=C([O-])C1CCC[N@@H+](CC(=O)N2CC3CC4CC3C2C4O)C1	REAL300004550358	0	46	0.0	-44.50	331.52	6.53	-37.97
O=C([O-])C1CCC[N@H+](CC(=O)N2CC3CC4CC3C2C4O)C1	REAL300004550358	1	46	0.0	-49.34	336.63	5.83	-43.51
O=C([O-])C(NC(=O)C1CC[NH+](CC2=CC=CC=C2)CC1)C1=CC=CC(O)=C1	REAL300004551462	0	51	0.0	-75.49	404.47	8.40	-67.09
O=C([O-])C(NC(=O)C1CC[NH+](C2CC2)CC1)C1=CC=CC(O)=C1	REAL300004552792	0	45	0.0	-70.79	356.84	6.22	-64.57
CC1=[NH+]C=C2CCC(C(=O)NC(C(=O)[O-])C3=CC=CC(O)=C3)CN12	REAL300004552819	1	43	0.0	-62.68	351.00	5.91	-56.77
CC1=NC(C[NH+]2CCC(C(=O)NC(C(=O)[O-])C3=CC=CC(O)=C3)CC2)=CS1	REAL300004552883	1	50	0.0	-74.70	411.87	6.16	-68.54
CC(C(=O)NC(C(=O)[O-])C1=CC=CC(O)=C1)N1CC[NH+](C)CC1	REAL300004552884	1	46	0.0	-71.08	356.63	3.01	-68.07
C[NH+](C)CCOC1=CC=C(CCC(=O)NC(C(=O)[O-])C2=CC=CC(O)=C2)C=C1	REAL300004552956	0	54	0.0	-81.54	437.67	7.84	-73.70
O=C([O-])C(NC(=O)C1=CN2C=[NH+]C=C2C=C1)C1=CC=CC(O)=C1	REAL300004553015	0	36	0.0	-72.59	313.14	6.66	-65.93
C[NH+](C)CC1(C(=O)NC(C(=O)[O-])C2=CC=CC(O)=C2)CCCCC1	REAL300004553043	0	50	0.0	-73.95	363.04	7.60	-66.35
C[N@H+](CCC(=O)NC(C(=O)[O-])C1=CC=CC(O)=C1)C1CCCCC1	REAL300004553047	0	50	0.0	-68.57	381.77	6.76	-61.81
C[N@@H+](CCC(=O)NC(C(=O)[O-])C1=CC=CC(O)=C1)C1CCCCC1	REAL300004553047	1	50	0.0	-67.95	381.78	6.76	-61.19
O=C([O-])C(NC(=O)C1=CC=C(NC2=CC=[NH+]C=C2)C=C1)C1=CC=CC(O)=C1	REAL300004553109	0	44	0.0	-82.80	372.83	5.75	-77.05
O=C([O-])C(NC(=O)C1CCC([NH+]2CCOCC2)CC1)C1=CC=CC(O)=C1	REAL300004553125	0	52	0.0	-66.89	388.58	5.32	-61.57
CC1=[NH+]C=CN1CCCC(=O)NC(C(=O)[O-])C1=CC=CC(O)=C1	REAL300004553152	1	42	0.0	-68.57	354.33	6.08	-62.49
O=C([O-])C(NC(=O)CCCC[NH+]1CCOCC1)C1=CC=CC(O)=C1	REAL300004553153	1	48	0.0	-74.89	381.62	4.76	-70.13
CC[N@H+](CC1=CC=C(C(=O)NC(C(=O)[O-])C2=CC=CC(O)=C2)C=C1)C(C)C	REAL300004553154	0	53	0.0	-84.56	402.22	7.86	-76.70
CC[N@@H+](CC1=CC=C(C(=O)NC(C(=O)[O-])C2=CC=CC(O)=C2)C=C1)C(C)C	REAL300004553154	1	53	0.0	-81.90	401.08	7.78	-74.12
O=C([O-])C(NC(=O)C1CC[N@H+](CC2=CC=CC=C2)C1)C1=CC=CC(O)=C1	REAL300004553173	0	48	0.0	-66.81	386.72	7.47	-59.34
O=C([O-])C(NC(=O)C1CC[N@@H+](CC2=CC=CC=C2)C1)C1=CC=CC(O)=C1	REAL300004553173	1	48	0.0	-66.22	386.53	7.56	-58.66
O=C([O-])C(NC(=O)C1CC[NH+](C2CCSC2)CC1)C1=CC=CC(O)=C1	REAL300004553174	0	49	0.0	-78.24	387.44	6.99	-71.25
O=C([O-])C(NC(=O)CC1([NH+]2CCOCC2)CCCC1)C1=CC=CC(O)=C1	REAL300004553202	0	52	0.0	-67.99	380.70	5.06	-62.93
CCC(C(=O)NC(C(=O)[O-])C1=CC=CC(O)=C1)[NH+](CC)CC	REAL300004553206	0	46	0.0	-52.84	349.62	5.54	-47.30
CC(C(=O)NC(C(=O)[O-])C1=CC=CC(O)=C1)[N@H+](C)CC1=CC=CC=C1	REAL300004553208	0	47	0.0	-58.79	378.37	7.10	-51.69
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CC(C)[N@@H+]1CCCC1C(=O)NC(C(=O)[O-])C1=CC=CC(O)=C1	REAL300004553970	0	44	0.0	-56.67	344.86	5.35	-51.32
CC(C)[N@H+]1CCCC1C(=O)NC(C(=O)[O-])C1=CC=CC(O)=C1	REAL300004553970	1	44	0.0	-55.74	341.35	5.17	-50.57
C[NH+](C)CCOC1=CC=C(C=CC(=O)NC(C(=O)[O-])C2=CC=CC(O)=C2)C=C1	REAL300004553977	0	52	0.0	-85.95	426.08	7.57	-78.38
C[NH+]1CCC(OCC(=O)NC(C(=O)[O-])C2=CC=CC(O)=C2)CC1	REAL300004553992	0	45	0.0	-80.16	363.31	5.26	-74.90
O=C([O-])C(NC(=O)C1=CC=C(C[NH+]2CCCCC2)O1)C1=CC=CC(O)=C1	REAL300004553998	0	48	0.0	-78.50	388.47	6.75	-71.75
CCC[N@@H+]1CCCC(C(=O)NC(C(=O)[O-])C2=CC=CC(O)=C2)C1	REAL300004554146	0	47	0.0	-66.42	367.10	6.19	-60.23
CCC[N@H+]1CCCC(C(=O)NC(C(=O)[O-])C2=CC=CC(O)=C2)C1	REAL300004554146	1	47	0.0	-57.07	361.11	6.33	-50.74
O=C([O-])C(NC(=O)C[NH+]1CCC(CO)CC1)C1=CC=CC(O)=C1	REAL300004554174	1	45	0.0	-60.18	357.42	2.28	-57.90
CC(C)[N@@H+]1CCCC(C(=O)NC(C(=O)[O-])C2=CC=CC(O)=C2)C1	REAL300004554360	0	47	0.0	-56.64	354.16	6.10	-50.54
CC(C)[N@H+]1CCCC(C(=O)NC(C(=O)[O-])C2=CC=CC(O)=C2)C1	REAL300004554360	1	47	0.0	-65.71	362.25	5.96	-59.75
C[N@@H+]1CC(C(=O)NC(C(=O)[O-])C2=CC=CC(O)=C2)C(C(F)(F)F)C1	REAL300004554361	0	41	0.0	-74.42	346.94	4.92	-69.50
C[N@H+]1CC(C(=O)NC(C(=O)[O-])C2=CC=CC(O)=C2)C(C(F)(F)F)C1	REAL300004554361	1	41	0.0	-68.65	337.45	5.30	-63.35
CC1=C(C)[NH+]=C(CCC(=O)NC(C(=O)[O-])C2=CC=CC(O)=C2)N1	REAL300004554383	1	42	0.0	-63.32	353.59	4.45	-58.87
C[NH+](C)CCC1=CC=CC(C(=O)NC(C(=O)[O-])C2=CC=CC(O)=C2)=C1	REAL300004554781	0	47	0.0	-80.72	384.00	7.50	-73.22
C[NH+](C)CCOC1=CC=C(C(=O)NC(C(=O)[O-])C2=CC=CC(O)=C2)C=C1	REAL300004554789	0	48	0.0	-85.68	390.92	6.44	-79.24
O=C([O-])C(NC(=O)CC1CC[NH+](CC2=CC=CC=C2)CC1)C1=CC=CC(O)=C1	REAL300004554882	0	54	0.0	-69.78	423.28	9.04	-60.74
CC1C[N@H+](CC2=CC=C(C(=O)NC(C(=O)[O-])C3=CC=CC(O)=C3)C=C2)CCO1	REAL300004554884	1	52	0.0	-86.11	408.89	6.83	-79.28
CC1C[N@@H+](CC2=CC=C(C(=O)NC(C(=O)[O-])C3=CC=CC(O)=C3)C=C2)CCO1	REAL300004554884	1	52	0.0	-87.59	409.14	6.77	-80.82
C[NH+](C)[C@H]1CC[C@@H](C(=O)NC(C(=O)[O-])C2=CC=CC(O)=C2)CC1	REAL300004554914	0	47	0.0	-70.30	355.90	5.80	-64.50
CC1=[NH+]C=C2C=CC(C(=O)NC(C(=O)[O-])C3=CC=CC(O)=C3)=CN12	REAL300004554918	0	39	0.0	-67.20	334.95	6.46	-60.74
CC(C)C[N@@H+]1CCCC(C(=O)NC(C(=O)[O-])C2=CC=CC(O)=C2)C1	REAL300004554969	0	50	0.0	-65.72	384.14	6.84	-58.88
CC(C)C[N@H+]1CCCC(C(=O)NC(C(=O)[O-])C2=CC=CC(O)=C2)C1	REAL300004554969	1	50	0.0	-58.10	374.85	7.04	-51.06
CC[N@@H+]1CCCC(C(=O)NC(C(=O)[O-])C2=CC=CC(O)=C2)C1	REAL300004554970	0	44	0.0	-65.06	345.87	5.37	-59.69
CC[N@H+]1CCCC(C(=O)NC(C(=O)[O-])C2=CC=CC(O)=C2)C1	REAL300004554970	1	44	0.0	-64.49	345.61	5.45	-59.04
C[NH+](C)CC1=CC=C(C(=O)NC(C(=O)[O-])C2=CC=CC(O)=C2)O1	REAL300004554976	1	41	0.0	-81.14	348.20	4.91	-76.23
O=C([O-])C(NC(=O)C12CC(C1)C[N@@H+]2C1CC1)C1=CC=CC(O)=C1	REAL300004554984	1	43	0.0	-63.64	340.72	6.32	-57.32
O=C([O-])C(NC(=O)C12CC(C1)C[N@H+]2C1CC1)C1=CC=CC(O)=C1	REAL300004554984	1	43	0.0	-63.87	347.31	5.85	-58.02
O=C([O-])C1CCC[N@H+](CC(=O)NC2CC(C3=CC=CC(Cl)=C3)C2)C1	REAL300004555066	0	47	0.0	-47.22	369.04	9.43	-37.79
O=C([O-])C1CCC[N@@H+](CC(=O)NC2CC(C3=CC=CC(Cl)=C3)C2)C1	REAL300004555066	1	47	0.0	-50.45	377.47	9.83	-40.62
COC1=CC=C(CC(CO)CNC(=O)C[N@@H+]2CCCC(C(=O)[O-])C2)C=C1O	REAL300004555242	0	55	0.0	-49.76	416.61	3.90	-45.86
COC1=CC=C(CC(CO)CNC(=O)C[N@H+]2CCCC(C(=O)[O-])C2)C=C1O	REAL300004555242	1	55	0.0	-51.44	422.88	3.92	-47.52
CC(NC(=O)C1=CC=CC(OCC(=O)[O-])=C1)C(C)(C)C[NH+](C)C	REAL300004555348	0	49	0.0	-82.90	364.91	8.55	-74.35
CC(SC1=CC=CC=C1C(=O)NC(C)C(C)(C)C[NH+](C)C)C(=O)[O-]	REAL300004555349	0	52	0.0	-84.27	386.47	9.99	-74.28
CCOC1=CC(C(=O)NC(C)C(C)(C)C[NH+](C)C)=CC=C1OCC(=O)[O-]	REAL300004555350	0	56	0.0	-81.36	415.89	9.23	-72.13
CC(NC(=O)CCC1=CC=C(C(=O)[O-])C=C1)C(C)(C)C[NH+](C)C	REAL300004555351	0	51	0.0	-80.31	376.70	9.68	-70.63
CC(NC(=O)C=CC1=CC=C(C(=O)[O-])C=C1)C(C)(C)C[NH+](C)C	REAL300004555352	0	49	0.0	-80.32	365.15	9.41	-70.91
CC(NC(=O)CNS(=O)(=O)C1=CC=C(C(=O)[O-])C=C1)C(C)(C)C[NH+](C)C	REAL300004555353	0	53	0.0	-78.00	409.36	4.58	-73.42
CC(NC(=O)C1=CC(C(=O)[O-])=CC([N+](=O)[O-])=C1)C(C)(C)C[NH+](C)C	REAL300004555354	0	47	0.0	-76.68	361.78	8.91	-67.77
CC(NC(=O)C1=CC(C(=O)[O-])=CC([N+](=O)[O-])=C1)C(C)(C)C[NH+](C)C	REAL300004555355	0	47	0.0	-76.68	361.78	8.91	-67.77
CC1=C(C(=O)[O-])C=NN1C1=CC=C(C(=O)NC(C)C(C)(C)C[NH+](C)C)C=C1	REAL300004555356	0	55	0.0	-81.43	407.83	9.77	-71.66
CC(NC(=O)C1=CC(C(=O)[O-])=NN1C1=CC=CC=C1)C(C)(C)C[NH+](C)C	REAL300004555357	0	52	0.0	-79.96	389.24	9.12	-70.84
CC(NC(=O)CCC1=CC=CC=C1C(=O)[O-])C(C)(C)C[NH+](C)C	REAL300004555358	0	51	0.0	-72.98	370.68	9.43	-63.55
CC1=CC(C(=O)NC(C)C(C)(C)C[NH+](C)C)=CC(C)=C1OCC(=O)[O-]	REAL300004555359	0	55	0.0	-78.77	405.73	10.04	-68.73
CC(NC(=O)CC1=CC=CC(C(=O)[O-])=C1)C(C)(C)C[NH+](C)C	REAL300004555360	0	48	0.0	-85.92	355.31	8.86	-77.06
CC(NC(=O)C1=CC=C(C(=O)[O-])C=C1F)C(C)(C)C[NH+](C)C	REAL300004555361	0	45	0.0	-76.80	338.14	8.32	-68.48
CC(NC(=O)CC1=CC=C(C(=O)[O-])C=C1)C(C)(C)C[NH+](C)C	REAL300004555362	0	48	0.0	-86.40	357.51	8.87	-77.53
CC1=NC(C(=O)NC(C)C(C)(C)C[NH+](C)C)=CC=C1C(=O)[O-]	REAL300004555363	0	47	0.0	-68.51	347.02	7.00	-61.51
CC(NC(=O)C1=CC(Br)=CC(C(=O)[O-])=C1)C(C)(C)C[NH+](C)C	REAL300004555364	0	45	0.0	-78.87	354.93	8.86	-70.01
CC(NC(=O)C1=CC=CC(CC(=O)[O-])=C1)C(C)(C)C[NH+](C)C	REAL300004555365	0	48	0.0	-80.49	356.01	9.04	-71.45
CC(NC(=O)C1=CC=CC=C1C1=CC=CC=C1C(=O)[O-])C(C)(C)C[NH+](C)C	REAL300004555366	0	55	0.0	-78.95	400.21	11.61	-67.34
CC1=COC(CC(=O)[O-])=C1C(=O)NC(C)C(C)(C)C[NH+](C)C	REAL300004555367	0	48	0.0	-80.37	362.13	7.74	-72.63
CC(NC(=O)CC1CCC(C(=O)[O-])CC1)C(C)(C)C[NH+](C)C	REAL300004555368	0	54	0.0	-75.01	369.49	8.96	-66.05
CC(NC(=O)C12CCC(C(=O)[O-])(CC1)C2)C(C)(C)C[NH+](C)C	REAL300004555369	0	52	0.0	-84.16	367.59	8.62	-75.54
CC(NC(=O)C12CCC(C(=O)[O-])(CC1)CC2)C(C)(C)C[NH+](C)C	REAL300004555370	0	55	0.0	-78.00	376.41	9.09	-68.91
CC(NC(=O)C1=CC=NC2=C(C(=O)[O-])C=NN21)C(C)(C)C[NH+](C)C	REAL300004555371	0	47	0.0	-79.88	352.49	7.50	-72.38
CC(NC(=O)C1=C(CC(=O)[O-])C2=CC=CC=C2N1)C(C)(C)C[NH+](C)C	REAL300004555372	0	52	0.0	-84.77	385.00	8.90	-75.87
CC(NC(=O)CC1CCCC2=CC=C(C(=O)[O-])C=C21)C(C)(C)C[NH+](C)C	REAL300004555373	0	58	0.0	-76.71	409.63	10.97	-65.74
CC(NC(=O)C1=CC=C(C=CC(=O)[O-])O1)C(C)(C)C[NH+](C)C	REAL300004555374	0	46	0.0	-69.69	352.40	7.78	-61.91
CC(NC(=O)C1(C(=O)[O-])CC2(CCC2)C1)C(C)(C)C[NH+](C)C	REAL300004555375	0	52	0.0	-59.83	362.84	9.02	-50.81
CC(NC(=O)C1=CC=C(OCC(=O)[O-])C=C1)C(C)(C)C[NH+](C)C	REAL300004555376	0	49	0.0	-76.48	361.64	8.50	-67.98
CC(NC(=O)C1CC(C(=O)[O-])=NN1C1=CC=CC=C1)C(C)(C)C[NH+](C)C	REAL300004555377	0	54	0.0	-86.47	401.94	8.83	-77.64
CC(NC(=O)[C@H]1C[C@@H](C)[C@H](C(=O)[O-])O1)C(C)(C)C[NH+](C)C	REAL300004555378	0	49	0.0	-83.61	352.96	7.70	-75.91
CC(NC(=O)C1=CC=C(CC(=O)[O-])C=C1)C(C)(C)C[NH+](C)C	REAL300004555379	0	48	0.0	-74.17	352.81	8.99	-65.18
CC(NC(=O)C1=CC=C(C=CC(=O)[O-])C=C1)C(C)(C)C[NH+](C)C	REAL300004555380	0	49	0.0	-80.72	362.71	9.49	-71.23
CC(NC(=O)C=CC1=CC(C(=O)[O-])=CO1)C(C)(C)C[NH+](C)C	REAL300004555381	0	46	0.0	-77.01	352.69	7.70	-69.31
CC(NC(=O)C1=CC=CC=C1CCC(=O)[O-])C(C)(C)C[NH+](C)C	REAL300004555382	0	51	0.0	-82.25	366.62	9.73	-72.52
CC(NC(=O)COCC1=C(C(=O)[O-])N=CO1)C(C)(C)C[NH+](C)C	REAL300004555383	0	48	0.0	-86.84	366.39	3.98	-82.86
CC(NC(=O)C=CC1=CC=C(C(=O)[O-])O1)C(C)(C)C[NH+](C)C	REAL300004555384	0	46	0.0	-73.44	353.45	8.00	-65.44
CC1=CC=C(C(=O)NC(C)C(C)(C)C[NH+](C)C)C=C1C(=O)[O-]	REAL300004555385	0	48	0.0	-85.77	348.01	8.73	-77.04
CC1=NC=C(C(=O)[O-])C=C1C(=O)NC(C)C(C)(C)C[NH+](C)C	REAL300004555386	0	47	0.0	-65.64	341.92	7.05	-58.59
CC(NC(=O)CCCN1C=CC(C(=O)[O-])=N1)C(C)(C)C[NH+](C)C	REAL300004555387	0	51	0.0	-94.89	383.33	7.80	-87.09
CC(NC(=O)[C@H]1CC[C@@H](CCC(=O)[O-])O1)C(C)(C)C[NH+](C)C	REAL300004555388	0	52	0.0	-83.75	376.85	8.18	-75.57
CC(NC(=O)CC[C@@H]1C[C@H](C(=O)[O-])CO1)C(C)(C)C[NH+](C)C	REAL300004555389	0	52	0.0	-75.78	373.30	7.01	-68.77
CC(NC(=O)[C@@H]1C2C=CC(CC2)[C@@H]1C(=O)[O-])C(C)(C)C[NH+](C)C	REAL300004555390	0	53	0.0	-65.43	359.19	9.32	-56.11
CC(NC(=O)CN1CCCC(C(=O)[O-])C1)C(C)(C)C[NH+](C)C	REAL300004555391	1	53	0.0	-73.61	372.49	6.30	-67.31
CC(NC(=O)C1(C(=O)[O-])CC1C1=CC=CC=C1)C(C)(C)C[NH+](C)C	REAL300004555392	0	52	0.0	-59.81	373.30	10.08	-49.73
CC(NC(=O)C1=C(CC(=O)[O-])C2=CC=CC=C2N1)C(C)(C)C[NH+](C)C	REAL300004555393	0	52	0.0	-84.77	385.00	8.90	-75.87
CC(NC(=O)CN1C=C(C(=O)[O-])C2=CC=CC=C21)C(C)(C)C[NH+](C)C	REAL300004555394	0	52	0.0	-95.47	391.67	10.39	-85.08
CC1=CC=C(C(=O)[O-])C=C1C(=O)NC(C)C(C)(C)C[NH+](C)C	REAL300004555395	0	48	0.0	-67.87	347.04	8.78	-59.09
CC1=C(C(=O)[O-])C=NC=C1C(=O)NC(C)C(C)(C)C[NH+](C)C	REAL300004555396	0	47	0.0	-76.20	339.54	7.06	-69.14
CC1=CC(C(=O)[O-])=CC=C1C(=O)NC(C)C(C)(C)C[NH+](C)C	REAL300004555397	0	48	0.0	-76.38	350.90	8.94	-67.44
CC(NC(=O)C1=CC=C(C(=O)[O-])C=C1Cl)C(C)(C)C[NH+](C)C	REAL300004555398	0	45	0.0	-75.60	343.11	8.71	-66.89
CC(NC(=O)C1CC2(CC(C(=O)[O-])C2)C1)C(C)(C)C[NH+](C)C	REAL300004555399	0	52	0.0	-77.86	374.60	9.12	-68.74
COC1=CC(C(=O)[O-])=NC(C(=O)NC(C)C(C)(C)C[NH+](C)C)=C1	REAL300004555400	0	48	0.0	-65.09	361.67	5.87	-59.22
CC(NC(=O)C1=CC=C(CCC(=O)[O-])C=C1)C(C)(C)C[NH+](C)C	REAL300004555401	0	51	0.0	-75.80	374.21	9.79	-66.01
CC(NC(=O)C1CC2(C1)C(C(=O)[O-])C2(F)F)C(C)(C)C[NH+](C)C	REAL300004555402	0	49	0.0	-79.91	363.65	9.47	-70.44
CC1=C(C(=O)NC(C)C(C)(C)C[NH+](C)C)C=C(C(=O)[O-])S1	REAL300004555403	0	45	0.0	-67.72	344.48	8.15	-59.57
CC(NC(=O)C1=CC2=C(SC(C(=O)[O-])=C2)S1)C(C)(C)C[NH+](C)C	REAL300004555404	0	45	0.0	-77.89	360.44	8.79	-69.10
COC1=CC(C(=O)[O-])=C(Cl)C(C(=O)NC(C)C(C)(C)C[NH+](C)C)=C1	REAL300004555405	0	49	0.0	-79.61	370.55	7.89	-71.72
CC1=C(C(=O)[O-])C=CC(F)=C1C(=O)NC(C)C(C)(C)C[NH+](C)C	REAL300004555406	0	48	0.0	-69.20	354.26	8.45	-60.75
CC(NC(=O)C1=CC2=C(C(=O)[O-])C=CC=C2S1)C(C)(C)C[NH+](C)C	REAL300004555407	0	48	0.0	-86.24	368.79	9.52	-76.72
CC(NC(=O)CCC1=CC=CN=C1C(=O)[O-])C(C)(C)C[NH+](C)C	REAL300004555408	0	50	0.0	-78.50	367.66	7.71	-70.79
CC(NC(=O)/C=C/C1=CC=C(C(=O)[O-])C=C1)C(C)(C)C[NH+](C)C	REAL300004555409	0	49	0.0	-80.37	365.41	9.40	-70.97
CC(NC(=O)C1(C(=O)[O-])CC2(CCC2)C1)C(C)(C)C[NH+](C)C	REAL300004555410	0	52	0.0	-59.83	362.84	9.02	-50.81
CC(NC(=O)C1=CC2=C(N1)C(C(=O)[O-])=CS2)C(C)(C)C[NH+](C)C	REAL300004555411	0	46	0.0	-68.93	355.80	7.23	-61.70
CC(NC(=O)C1=CC2=C(C=C(C(=O)[O-])S2)N1)C(C)(C)C[NH+](C)C	REAL300004555412	0	46	0.0	-77.94	355.99	7.35	-70.59
CC(NC(=O)C1=CC2=C(N1)C(C(=O)[O-])=CO2)C(C)(C)C[NH+](C)C	REAL300004555413	0	46	0.0	-70.27	347.15	6.35	-63.92
CC1=C(C(=O)[O-])C=CC=C1C(=O)NC(C)C(C)(C)C[NH+](C)C	REAL300004555414	0	48	0.0	-83.29	344.20	8.79	-74.50
CC(NC(=O)C=CC1=CC=C(C(=O)[O-])N=C1)C(C)(C)C[NH+](C)C	REAL300004555415	0	48	0.0	-81.41	363.14	7.61	-73.80
CC(NC(=O)[C@@H]1[C@H]2CC[C@H](O2)[C@@H]1C(=O)[O-])C(C)(C)C[NH+](C)C	REAL300004555416	0	50	0.0	-77.07	351.91	6.44	-70.63
CC(NC(=O)C1=CC=CC2=C(C(=O)[O-])C=CC=C12)C(C)(C)C[NH+](C)C	REAL300004555417	0	51	0.0	-83.42	367.27	10.24	-73.18
CC1=CC(C(=O)[O-])=CC=C1CC(=O)NC(C)C(C)(C)C[NH+](C)C	REAL300004555418	0	51	0.0	-87.86	375.43	9.45	-78.41
CC(NC(=O)CC1=CC(C(=O)[O-])=CS1)C(C)(C)C[NH+](C)C	REAL300004555419	0	45	0.0	-84.65	346.85	8.01	-76.64
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CC(NC(=O)C1=C2CCCCC2=C(C(=O)[O-])S1)C(C)(C)C[NH+](C)C	REAL300004555421	0	52	0.0	-71.63	382.83	9.80	-61.83
CC(NC(=O)C12CCC(C(=O)[O-])(CC1)CC2)C(C)(C)C[NH+](C)C	REAL300004555422	0	55	0.0	-78.00	376.41	9.09	-68.91
CN(C(=O)C[N@@H+]1CCCC(C(=O)[O-])C1)C1CCS(=O)CC1	REAL300004555497	0	45	0.0	-54.73	326.52	5.78	-48.95
CN(C(=O)C[N@H+]1CCCC(C(=O)[O-])C1)C1CCS(=O)CC1	REAL300004555497	1	45	0.0	-62.46	337.26	5.99	-56.47
CCCN(C(=O)C[N@@H+]1CCCC(C(=O)[O-])C1)C1CC(OCC)C12CCCCC2	REAL300004555580	0	66	0.0	-44.66	453.55	12.52	-32.14
CCCN(C(=O)C[N@H+]1CCCC(C(=O)[O-])C1)C1CC(OCC)C12CCCCC2	REAL300004555580	1	66	0.0	-42.11	452.41	12.06	-30.05
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CC1(C)CCC(O)(CNC(=O)C[N@H+]2CCCC(C(=O)[O-])C2)CC1	REAL300004555672	1	53	0.0	-46.92	371.34	5.42	-41.50
CN(CCC1CCCC[N@@H+]1C)C(=O)C1=CC=C(C(=O)[O-])C=C1	REAL300004555714	0	46	0.0	-70.84	345.88	9.52	-61.32
CN(CCC1CCCC[N@H+]1C)C(=O)C1=CC=C(C(=O)[O-])C=C1	REAL300004555714	1	46	0.0	-70.24	346.60	9.53	-60.71
CN(CCC1CCCC[N@@H+]1C)C(=O)C1=CC=CC(OCC(=O)[O-])=C1	REAL300004555715	0	50	0.0	-75.80	378.14	9.84	-65.96
CN(CCC1CCCC[N@H+]1C)C(=O)C1=CC=CC(OCC(=O)[O-])=C1	REAL300004555715	1	50	0.0	-71.39	378.88	9.80	-61.59
CN(CCC1CCCC[N@@H+]1C)C(=O)C1=CC=CC(C(=O)[O-])=C1	REAL300004555716	0	46	0.0	-76.70	348.48	9.57	-67.13
CN(CCC1CCCC[N@H+]1C)C(=O)C1=CC=CC(C(=O)[O-])=C1	REAL300004555716	1	46	0.0	-79.99	346.28	9.53	-70.46
CN(CCC1CCCC[N@@H+]1C)C(=O)C1=CC=C(C(=O)[O-])S1	REAL300004555717	0	43	0.0	-70.16	338.51	8.56	-61.60
CN(CCC1CCCC[N@H+]1C)C(=O)C1=CC=C(C(=O)[O-])S1	REAL300004555717	1	43	0.0	-68.54	339.06	8.57	-59.97
CN(CCC1CCCC[N@@H+]1C)C(=O)C1=CC=CC(C(=O)[O-])=N1	REAL300004555718	0	45	0.0	-61.14	345.09	8.73	-52.41
CN(CCC1CCCC[N@H+]1C)C(=O)C1=CC=CC(C(=O)[O-])=N1	REAL300004555718	1	45	0.0	-63.12	345.80	8.76	-54.36
CC(SC1=CC=CC=C1C(=O)N(C)CCC1CCCC[N@@H+]1C)C(=O)[O-]	REAL300004555719	0	53	0.0	-67.67	404.46	11.30	-56.37
CC(SC1=CC=CC=C1C(=O)N(C)CCC1CCCC[N@H+]1C)C(=O)[O-]	REAL300004555719	1	53	0.0	-74.92	399.55	11.29	-63.63
CCOC1=CC(C(=O)N(C)CCC2CCCC[N@@H+]2C)=CC=C1OCC(=O)[O-]	REAL300004555720	0	57	0.0	-77.94	430.15	10.54	-67.40
CCOC1=CC(C(=O)N(C)CCC2CCCC[N@H+]2C)=CC=C1OCC(=O)[O-]	REAL300004555720	1	57	0.0	-75.40	429.91	10.48	-64.92
CN(CCC1CCCC[N@@H+]1C)C(=O)CCC1=CC=C(C(=O)[O-])C=C1	REAL300004555721	0	52	0.0	-76.08	395.60	11.41	-64.67
CN(CCC1CCCC[N@H+]1C)C(=O)CCC1=CC=C(C(=O)[O-])C=C1	REAL300004555721	1	52	0.0	-74.52	395.91	11.40	-63.12
CN(CCC1CCCC[N@@H+]1C)C(=O)C1=CC=NC(C(=O)[O-])=C1	REAL300004555722	0	45	0.0	-70.69	344.29	7.84	-62.85
CN(CCC1CCCC[N@H+]1C)C(=O)C1=CC=NC(C(=O)[O-])=C1	REAL300004555722	1	45	0.0	-76.22	343.52	7.75	-68.47
CN(CCC1CCCC[N@@H+]1C)C(=O)C=CC1=CC=C(C(=O)[O-])C=C1	REAL300004555723	0	50	0.0	-75.53	383.23	11.10	-64.43
CN(CCC1CCCC[N@H+]1C)C(=O)C=CC1=CC=C(C(=O)[O-])C=C1	REAL300004555723	1	50	0.0	-78.18	376.11	10.90	-67.28
CN(CCC1CCCC[N@@H+]1C)C(=O)CNS(=O)(=O)C1=CC=C(C(=O)[O-])C=C1	REAL300004555724	0	54	0.0	-73.05	428.68	6.27	-66.78
CN(CCC1CCCC[N@H+]1C)C(=O)CNS(=O)(=O)C1=CC=C(C(=O)[O-])C=C1	REAL300004555724	1	54	0.0	-71.41	428.56	6.26	-65.15
CN(CCC1CCCC[N@@H+]1C)C(=O)C1=CC(C(=O)[O-])=CC([N+](=O)[O-])=C1	REAL300004555725	0	48	0.0	-61.08	376.39	10.21	-50.87
CN(CCC1CCCC[N@H+]1C)C(=O)C1=CC(C(=O)[O-])=CC([N+](=O)[O-])=C1	REAL300004555725	1	48	0.0	-66.33	375.99	10.20	-56.13
CN(CCC1CCCC[N@@H+]1C)C(=O)C1=CC(C(=O)[O-])=CC([N+](=O)[O-])=C1	REAL300004555726	0	48	0.0	-61.08	376.39	10.21	-50.87
CN(CCC1CCCC[N@H+]1C)C(=O)C1=CC(C(=O)[O-])=CC([N+](=O)[O-])=C1	REAL300004555726	1	48	0.0	-66.33	375.99	10.20	-56.13
CC1=C(C(=O)[O-])C=NN1C1=CC=C(C(=O)N(C)CCC2CCCC[N@@H+]2C)C=C1	REAL300004555727	0	56	0.0	-75.58	420.86	11.08	-64.50
CC1=C(C(=O)[O-])C=NN1C1=CC=C(C(=O)N(C)CCC2CCCC[N@H+]2C)C=C1	REAL300004555727	1	56	0.0	-74.56	423.44	11.09	-63.47
CN(CCC1CCCC[N@@H+]1C)C(=O)C1=CC(C(=O)[O-])=NN1C1=CC=CC=C1	REAL300004555728	0	53	0.0	-78.54	402.75	10.58	-67.96
CN(CCC1CCCC[N@H+]1C)C(=O)C1=CC(C(=O)[O-])=NN1C1=CC=CC=C1	REAL300004555728	1	53	0.0	-75.93	402.20	10.67	-65.26
CN(CCC1CCCC[N@@H+]1C)C(=O)CCC1=CC=CC=C1C(=O)[O-]	REAL300004555729	0	52	0.0	-72.86	387.12	11.15	-61.71
CN(CCC1CCCC[N@H+]1C)C(=O)CCC1=CC=CC=C1C(=O)[O-]	REAL300004555729	1	52	0.0	-72.75	387.39	11.16	-61.59
CC1=CC(C(=O)N(C)CCC2CCCC[N@@H+]2C)=CC(C)=C1OCC(=O)[O-]	REAL300004555730	0	56	0.0	-74.86	422.40	11.35	-63.51
CC1=CC(C(=O)N(C)CCC2CCCC[N@H+]2C)=CC(C)=C1OCC(=O)[O-]	REAL300004555730	1	56	0.0	-71.28	413.90	11.15	-60.13
CN(CCC1CCCC[N@@H+]1C)C(=O)CC1=CC=CC(C(=O)[O-])=C1	REAL300004555731	0	49	0.0	-75.88	374.21	10.59	-65.29
CN(CCC1CCCC[N@H+]1C)C(=O)CC1=CC=CC(C(=O)[O-])=C1	REAL300004555731	1	49	0.0	-72.24	374.51	10.58	-61.66
CN(CCC1CCCC[N@@H+]1C)C(=O)C1CCCC(C(=O)[O-])C1	REAL300004555732	0	52	0.0	-80.39	364.11	9.70	-70.69
CN(CCC1CCCC[N@H+]1C)C(=O)C1CCCC(C(=O)[O-])C1	REAL300004555732	1	52	0.0	-81.90	356.98	9.53	-72.37
CN(CCC1CCCC[N@@H+]1C)C(=O)C1=CC=C(C(=O)[O-])N=C1	REAL300004555733	0	45	0.0	-73.36	342.89	7.69	-65.67
CN(CCC1CCCC[N@H+]1C)C(=O)C1=CC=C(C(=O)[O-])N=C1	REAL300004555733	1	45	0.0	-73.73	341.75	7.68	-66.05
CN(CCC1CCCC[N@@H+]1C)C(=O)C1=CC=C(C(=O)[O-])C=N1	REAL300004555734	0	45	0.0	-62.89	344.81	8.76	-54.13
CN(CCC1CCCC[N@H+]1C)C(=O)C1=CC=C(C(=O)[O-])C=N1	REAL300004555734	1	45	0.0	-64.56	344.91	8.79	-55.77
CN(CCC1CCCC[N@@H+]1C)C(=O)C1=CC=C(C(=O)[O-])C=C1F	REAL300004555735	0	46	0.0	-72.71	354.21	9.62	-63.09
CN(CCC1CCCC[N@H+]1C)C(=O)C1=CC=C(C(=O)[O-])C=C1F	REAL300004555735	1	46	0.0	-67.47	355.04	9.63	-57.84
CN(CCC1CCCC[N@@H+]1C)C(=O)C1=CN=C(C(=O)[O-])C=N1	REAL300004555736	0	44	0.0	-66.70	339.95	6.90	-59.80
CN(CCC1CCCC[N@H+]1C)C(=O)C1=CN=C(C(=O)[O-])C=N1	REAL300004555736	1	44	0.0	-67.14	340.65	6.94	-60.20
CN(CCC1CCCC[N@@H+]1C)C(=O)[C@H]1CC[C@H](C(=O)[O-])CC1	REAL300004555737	0	52	0.0	-66.93	362.59	9.64	-57.29
CN(CCC1CCCC[N@H+]1C)C(=O)[C@H]1CC[C@H](C(=O)[O-])CC1	REAL300004555737	1	52	0.0	-74.23	365.47	9.75	-64.48
CN(CCC1CCCC[N@@H+]1C)C(=O)C1CCC(C(=O)[O-])CC1	REAL300004555738	0	52	0.0	-71.61	372.46	9.92	-61.69
CN(CCC1CCCC[N@H+]1C)C(=O)C1CCC(C(=O)[O-])CC1	REAL300004555738	1	52	0.0	-69.95	371.04	9.84	-60.11
CN(CCC1CCCC[N@@H+]1C)C(=O)CC1=CC=C(C(=O)[O-])C=C1	REAL300004555739	0	49	0.0	-81.45	374.84	10.60	-70.85
CN(CCC1CCCC[N@H+]1C)C(=O)CC1=CC=C(C(=O)[O-])C=C1	REAL300004555739	1	49	0.0	-81.25	374.50	10.60	-70.65
CN(CCC1CCCC[N@@H+]1C)C(=O)CN1C=C(C(=O)[O-])N=N1	REAL300004555740	0	45	0.0	-82.76	351.99	6.54	-76.22
CN(CCC1CCCC[N@H+]1C)C(=O)CN1C=C(C(=O)[O-])N=N1	REAL300004555740	1	45	0.0	-83.33	352.02	6.56	-76.77
CC1=NC(C(=O)N(C)CCC2CCCC[N@@H+]2C)=CC=C1C(=O)[O-]	REAL300004555741	0	48	0.0	-63.93	359.93	9.27	-54.66
CC1=NC(C(=O)N(C)CCC2CCCC[N@H+]2C)=CC=C1C(=O)[O-]	REAL300004555741	1	48	0.0	-64.47	360.99	9.22	-55.25
CN(CCC1CCCC[N@@H+]1C)C(=O)C1=CC(Br)=CC(C(=O)[O-])=C1	REAL300004555742	0	46	0.0	-63.99	369.78	10.20	-53.79
CN(CCC1CCCC[N@H+]1C)C(=O)C1=CC(Br)=CC(C(=O)[O-])=C1	REAL300004555742	1	46	0.0	-73.53	367.23	10.13	-63.40
CN(CCC1CCCC[N@@H+]1C)C(=O)C1=CC=C(C(=O)[O-])C=C1	REAL300004555743	0	46	0.0	-70.84	345.88	9.52	-61.32
CN(CCC1CCCC[N@H+]1C)C(=O)C1=CC=C(C(=O)[O-])C=C1	REAL300004555743	1	46	0.0	-70.24	346.60	9.53	-60.71
CN(CCC1CCCC[N@@H+]1C)C(=O)C1=CC=CC(CC(=O)[O-])=C1	REAL300004555744	0	49	0.0	-64.20	369.45	10.32	-53.88
CN(CCC1CCCC[N@H+]1C)C(=O)C1=CC=CC(CC(=O)[O-])=C1	REAL300004555744	1	49	0.0	-71.59	369.98	10.29	-61.30
CN(CCC1CCCC[N@@H+]1C)C(=O)C1=CC=CC=C1C1=CC=CC=C1C(=O)[O-]	REAL300004555745	0	56	0.0	-67.85	413.74	12.55	-55.30
CN(CCC1CCCC[N@H+]1C)C(=O)C1=CC=CC=C1C1=CC=CC=C1C(=O)[O-]	REAL300004555745	1	56	0.0	-57.07	414.37	12.65	-44.42
CN(CCC1CCCC[N@@H+]1C)C(=O)C1=C(CC(=O)[O-])OC=C1	REAL300004555746	0	46	0.0	-65.62	346.78	8.53	-57.09
CN(CCC1CCCC[N@H+]1C)C(=O)C1=C(CC(=O)[O-])OC=C1	REAL300004555746	1	46	0.0	-71.02	347.26	8.52	-62.50
CC1=COC(CC(=O)[O-])=C1C(=O)N(C)CCC1CCCC[N@@H+]1C	REAL300004555747	0	49	0.0	-69.81	379.74	9.45	-60.36
CC1=COC(CC(=O)[O-])=C1C(=O)N(C)CCC1CCCC[N@H+]1C	REAL300004555747	1	49	0.0	-61.80	374.28	9.27	-52.53
CN(CCC1CCCC[N@@H+]1C)C(=O)C1=CC(C(=O)[O-])=CC=N1	REAL300004555748	0	45	0.0	-70.66	344.63	8.83	-61.83
CN(CCC1CCCC[N@H+]1C)C(=O)C1=CC(C(=O)[O-])=CC=N1	REAL300004555748	1	45	0.0	-70.94	345.04	8.79	-62.15
CN(CCC1CCCC[N@@H+]1C)C(=O)CC1CCC(C(=O)[O-])CC1	REAL300004555749	0	55	0.0	-72.09	387.49	10.68	-61.41
CN(CCC1CCCC[N@H+]1C)C(=O)CC1CCC(C(=O)[O-])CC1	REAL300004555749	1	55	0.0	-64.14	387.49	10.67	-53.47
CN(CCC1CCCC[N@@H+]1C)C(=O)C12CCC(C(=O)[O-])(CC1)C2	REAL300004555750	0	53	0.0	-79.57	375.20	9.97	-69.60
CN(CCC1CCCC[N@H+]1C)C(=O)C12CCC(C(=O)[O-])(CC1)C2	REAL300004555750	1	53	0.0	-76.41	375.18	9.98	-66.43
CN(CCC1CCCC[N@@H+]1C)C(=O)C12CCC(C(=O)[O-])(CC1)CC2	REAL300004555751	0	56	0.0	-77.28	376.96	10.09	-67.19
CN(CCC1CCCC[N@H+]1C)C(=O)C12CCC(C(=O)[O-])(CC1)CC2	REAL300004555751	1	56	0.0	-71.64	384.57	10.29	-61.35
CN(CCC1CCCC[N@@H+]1C)C(=O)C1=CC=NC2=C(C(=O)[O-])C=NN21	REAL300004555752	0	48	0.0	-83.05	378.57	8.58	-74.47
CN(CCC1CCCC[N@H+]1C)C(=O)C1=CC=NC2=C(C(=O)[O-])C=NN21	REAL300004555752	1	48	0.0	-82.57	374.16	8.89	-73.68
CN(CCC1CCCC[N@@H+]1C)C(=O)C1=C(CC(=O)[O-])C2=CC=CC=C2N1	REAL300004555753	0	53	0.0	-69.19	404.59	10.18	-59.01
CN(CCC1CCCC[N@H+]1C)C(=O)C1=C(CC(=O)[O-])C2=CC=CC=C2N1	REAL300004555753	1	53	0.0	-75.74	405.17	10.21	-65.53
CN(CCC1CCCC[N@@H+]1C)C(=O)CC1CCCC2=CC=C(C(=O)[O-])C=C21	REAL300004555754	0	59	0.0	-69.43	429.20	12.82	-56.61
CN(CCC1CCCC[N@H+]1C)C(=O)CC1CCCC2=CC=C(C(=O)[O-])C=C21	REAL300004555754	1	59	0.0	-72.62	428.98	12.83	-59.79
CC1=C(C(=O)N(C)CCC2CCCC[N@@H+]2C)C=C(C(=O)[O-])O1	REAL300004555755	0	46	0.0	-66.22	350.42	8.81	-57.41
CC1=C(C(=O)N(C)CCC2CCCC[N@H+]2C)C=C(C(=O)[O-])O1	REAL300004555755	1	46	0.0	-67.88	348.23	8.78	-59.10
CC1=C(C(=O)[O-])OC(C(=O)N(C)CCC2CCCC[N@@H+]2C)=C1	REAL300004555756	0	46	0.0	-63.59	351.14	8.95	-54.64
CC1=C(C(=O)[O-])OC(C(=O)N(C)CCC2CCCC[N@H+]2C)=C1	REAL300004555756	1	46	0.0	-62.61	351.32	8.94	-53.67
CN(CCC1CCCC[N@@H+]1C)C(=O)CN1C=C(C(=O)[O-])C=N1	REAL300004555757	0	46	0.0	-79.43	356.88	8.01	-71.42
CN(CCC1CCCC[N@H+]1C)C(=O)CN1C=C(C(=O)[O-])C=N1	REAL300004555757	1	46	0.0	-75.89	356.58	8.01	-67.88
CN(CCC1CCCC[N@@H+]1C)C(=O)C1=CC=C(C=CC(=O)[O-])O1	REAL300004555758	0	47	0.0	-66.04	366.08	9.56	-56.48
CN(CCC1CCCC[N@H+]1C)C(=O)C1=CC=C(C=CC(=O)[O-])O1	REAL300004555758	1	47	0.0	-66.69	366.95	9.60	-57.09
CN(CCC1CCCC[N@@H+]1C)C(=O)C1(C(=O)[O-])CC2(CCC2)C1	REAL300004555759	0	53	0.0	-51.93	373.44	10.17	-41.76
CN(CCC1CCCC[N@H+]1C)C(=O)C1(C(=O)[O-])CC2(CCC2)C1	REAL300004555759	1	53	0.0	-52.40	366.42	10.01	-42.39
CN(CCC1CCCC[N@@H+]1C)C(=O)C1=CC=C(OCC(=O)[O-])C=C1	REAL300004555760	0	50	0.0	-70.11	376.88	9.81	-60.30
CN(CCC1CCCC[N@H+]1C)C(=O)C1=CC=C(OCC(=O)[O-])C=C1	REAL300004555760	1	50	0.0	-69.66	377.60	9.82	-59.84
CN(CCC1CCCC[N@@H+]1C)C(=O)C1CC(C(=O)[O-])=NN1C1=CC=CC=C1	REAL300004555761	0	55	0.0	-75.31	409.46	10.20	-65.11
CN(CCC1CCCC[N@H+]1C)C(=O)C1CC(C(=O)[O-])=NN1C1=CC=CC=C1	REAL300004555761	1	55	0.0	-75.16	409.82	10.23	-64.93
CN(CCC1CCCC[N@@H+]1C)C(=O)CCSCC(=O)[O-]	REAL300004555762	0	46	0.0	-66.57	360.07	9.12	-57.45
CN(CCC1CCCC[N@H+]1C)C(=O)CCSCC(=O)[O-]	REAL300004555762	1	46	0.0	-69.45	360.04	9.14	-60.31
CN(CCC1CCCC[N@@H+]1C)C(=O)C1=CC=C(C(=O)[O-])C=N1	REAL300004555763	0	45	0.0	-62.89	344.81	8.76	-54.13
CN(CCC1CCCC[N@H+]1C)C(=O)C1=CC=C(C(=O)[O-])C=N1	REAL300004555763	1	45	0.0	-64.56	344.91	8.79	-55.77
CN(CCC1CCCC[N@@H+]1C)C(=O)C1=CC(C(=O)[O-])=NN1C	REAL300004555764	0	46	0.0	-72.82	347.36	7.26	-65.56
CN(CCC1CCCC[N@H+]1C)C(=O)C1=CC(C(=O)[O-])=NN1C	REAL300004555764	1	46	0.0	-72.98	347.53	7.30	-65.68
C[C@@H]1C[C@H](C(=O)N(C)CCC2CCCC[N@@H+]2C)O[C@H]1C(=O)[O-]	REAL300004555765	0	50	0.0	-71.77	361.12	9.09	-62.68
C[C@@H]1C[C@H](C(=O)N(C)CCC2CCCC[N@H+]2C)O[C@H]1C(=O)[O-]	REAL300004555765	1	50	0.0	-76.45	368.33	9.26	-67.19
CN(CCC1CCCC[N@@H+]1C)C(=O)C1=CC=C(CC(=O)[O-])C=C1	REAL300004555766	0	49	0.0	-66.06	368.04	10.30	-55.76
CN(CCC1CCCC[N@H+]1C)C(=O)C1=CC=C(CC(=O)[O-])C=C1	REAL300004555766	1	49	0.0	-65.08	368.76	10.30	-54.78
CN(CCC1CCCC[N@@H+]1C)C(=O)C1=CC=C(C=CC(=O)[O-])C=C1	REAL300004555767	0	50	0.0	-72.20	377.97	10.82	-61.38
CN(CCC1CCCC[N@H+]1C)C(=O)C1=CC=C(C=CC(=O)[O-])C=C1	REAL300004555767	1	50	0.0	-73.10	378.69	10.81	-62.29
CN(CCC1CCCC[N@@H+]1C)C(=O)C=CC1=CC(C(=O)[O-])=CO1	REAL300004555768	0	47	0.0	-72.51	368.37	9.34	-63.17
CN(CCC1CCCC[N@H+]1C)C(=O)C=CC1=CC(C(=O)[O-])=CO1	REAL300004555768	1	47	0.0	-69.81	367.78	9.35	-60.46
CN(CCC1CCCC[N@@H+]1C)C(=O)C1=CC=CC=C1CCC(=O)[O-]	REAL300004555769	0	52	0.0	-74.87	387.05	11.00	-63.87
CN(CCC1CCCC[N@H+]1C)C(=O)C1=CC=CC=C1CCC(=O)[O-]	REAL300004555769	1	52	0.0	-63.24	388.07	11.02	-52.22
CN(CCC1CCCC[N@@H+]1C)C(=O)COCC1=C(C(=O)[O-])N=CO1	REAL300004555770	0	49	0.0	-83.09	382.74	5.68	-77.41
CN(CCC1CCCC[N@H+]1C)C(=O)COCC1=C(C(=O)[O-])N=CO1	REAL300004555770	1	49	0.0	-78.59	382.97	5.71	-72.88
CN(CCC1CCCC[N@@H+]1C)C(=O)C=CC1=CC=C(C(=O)[O-])O1	REAL300004555771	0	47	0.0	-69.53	369.94	9.71	-59.82
CN(CCC1CCCC[N@H+]1C)C(=O)C=CC1=CC=C(C(=O)[O-])O1	REAL300004555771	1	47	0.0	-67.82	369.35	9.70	-58.12
CC1=CC=C(C(=O)N(C)CCC2CCCC[N@@H+]2C)C=C1C(=O)[O-]	REAL300004555772	0	49	0.0	-78.94	367.37	10.18	-68.76
CC1=CC=C(C(=O)N(C)CCC2CCCC[N@H+]2C)C=C1C(=O)[O-]	REAL300004555772	1	49	0.0	-74.80	367.35	10.14	-64.66
CN(CCC1CCCC[N@@H+]1C)C(=O)C1=CN=CC(C(=O)[O-])=C1	REAL300004555773	0	45	0.0	-70.02	341.01	7.64	-62.38
CN(CCC1CCCC[N@H+]1C)C(=O)C1=CN=CC(C(=O)[O-])=C1	REAL300004555773	1	45	0.0	-73.10	341.05	7.65	-65.45
CC1=NC=C(C(=O)[O-])C=C1C(=O)N(C)CCC1CCCC[N@@H+]1C	REAL300004555774	0	48	0.0	-61.30	361.70	8.41	-52.89
CC1=NC=C(C(=O)[O-])C=C1C(=O)N(C)CCC1CCCC[N@H+]1C	REAL300004555774	1	48	0.0	-65.82	362.13	8.41	-57.41
CN(CCC1CCCC[N@@H+]1C)C(=O)CN1C=CC(C(=O)[O-])=N1	REAL300004555775	0	46	0.0	-86.56	355.97	8.03	-78.53
CN(CCC1CCCC[N@H+]1C)C(=O)CN1C=CC(C(=O)[O-])=N1	REAL300004555775	1	46	0.0	-81.85	355.92	8.03	-73.82
CN(CCC1CCCC[N@@H+]1C)C(=O)CCCN1C=CC(C(=O)[O-])=N1	REAL300004555776	0	52	0.0	-87.98	399.85	9.46	-78.52
CN(CCC1CCCC[N@H+]1C)C(=O)CCCN1C=CC(C(=O)[O-])=N1	REAL300004555776	1	52	0.0	-84.12	399.52	9.46	-74.66
CN(CCC1CCCC[N@@H+]1C)C(=O)[C@H]1CC[C@@H](CCC(=O)[O-])O1	REAL300004555777	0	53	0.0	-71.16	383.00	9.53	-61.63
CN(CCC1CCCC[N@H+]1C)C(=O)[C@H]1CC[C@@H](CCC(=O)[O-])O1	REAL300004555777	1	53	0.0	-78.93	391.14	9.75	-69.18
CN(CCC1CCCC[N@@H+]1C)C(=O)CC[C@@H]1C[C@H](C(=O)[O-])CO1	REAL300004555778	0	53	0.0	-73.03	384.89	8.53	-64.50
CN(CCC1CCCC[N@H+]1C)C(=O)CC[C@@H]1C[C@H](C(=O)[O-])CO1	REAL300004555778	1	53	0.0	-73.84	385.15	8.53	-65.31
CC1=C(C(=O)N(C)CCC2CCCC[N@@H+]2C)OC(C(=O)[O-])=C1	REAL300004555779	0	46	0.0	-63.63	351.55	9.03	-54.60
CC1=C(C(=O)N(C)CCC2CCCC[N@H+]2C)OC(C(=O)[O-])=C1	REAL300004555779	1	46	0.0	-64.46	352.22	9.04	-55.42
CN(CCC1CCCC[N@@H+]1C)C(=O)[C@@H]1C2C=CC(CC2)[C@@H]1C(=O)[O-]	REAL300004555780	0	54	0.0	-67.71	372.71	11.22	-56.49
CN(CCC1CCCC[N@H+]1C)C(=O)[C@@H]1C2C=CC(CC2)[C@@H]1C(=O)[O-]	REAL300004555780	1	54	0.0	-62.50	371.22	11.01	-51.49
CN(CCC1CCCC[N@@H+]1C)C(=O)[C@H]1CCCC[C@H]1C(=O)[O-]	REAL300004555781	0	52	0.0	-74.46	351.15	10.18	-64.28
CN(CCC1CCCC[N@H+]1C)C(=O)[C@H]1CCCC[C@H]1C(=O)[O-]	REAL300004555781	1	52	0.0	-74.43	352.80	10.22	-64.21
CN(CCC1CCCC[N@@H+]1C)C(=O)C1(C(=O)[O-])CC1C1=CC=CC=C1	REAL300004555783	0	53	0.0	-74.95	395.36	11.42	-63.53
CN(CCC1CCCC[N@H+]1C)C(=O)C1(C(=O)[O-])CC1C1=CC=CC=C1	REAL300004555783	1	53	0.0	-54.14	392.94	11.53	-42.61
CN(CCC1CCCC[N@@H+]1C)C(=O)C1=C(CC(=O)[O-])C2=CC=CC=C2N1	REAL300004555784	0	53	0.0	-69.19	404.59	10.18	-59.01
CN(CCC1CCCC[N@H+]1C)C(=O)C1=C(CC(=O)[O-])C2=CC=CC=C2N1	REAL300004555784	1	53	0.0	-75.74	405.17	10.21	-65.53
CN(CCC1CCCC[N@@H+]1C)C(=O)CN1C=C(C(=O)[O-])C2=CC=CC=C21	REAL300004555785	0	53	0.0	-88.73	408.26	12.01	-76.72
CN(CCC1CCCC[N@H+]1C)C(=O)CN1C=C(C(=O)[O-])C2=CC=CC=C21	REAL300004555785	1	53	0.0	-83.51	407.87	12.00	-71.51
CN(CCC1CCCC[N@@H+]1C)C(=O)C1CC2(CC2C(=O)[O-])C1	REAL300004555786	0	50	0.0	-75.33	372.52	10.25	-65.08
CN(CCC1CCCC[N@H+]1C)C(=O)C1CC2(CC2C(=O)[O-])C1	REAL300004555786	1	50	0.0	-65.07	371.06	10.22	-54.85
CC(C)[C@@]1(C(=O)[O-])C[C@@H]1C(=O)N(C)CCC1CCCC[N@@H+]1C	REAL300004555787	0	52	0.0	-64.65	373.30	10.82	-53.83
CC(C)[C@@]1(C(=O)[O-])C[C@@H]1C(=O)N(C)CCC1CCCC[N@H+]1C	REAL300004555787	1	52	0.0	-67.35	380.27	10.95	-56.40
CC1=CC=C(C(=O)[O-])C=C1C(=O)N(C)CCC1CCCC[N@@H+]1C	REAL300004555788	0	49	0.0	-64.54	366.33	10.15	-54.39
CC1=CC=C(C(=O)[O-])C=C1C(=O)N(C)CCC1CCCC[N@H+]1C	REAL300004555788	1	49	0.0	-69.12	367.14	10.18	-58.94
CN(CCC1CCCC[N@@H+]1C)C(=O)C1=C(C(=O)[O-])SC=C1	REAL300004555789	0	43	0.0	-77.09	336.47	9.50	-67.59
CN(CCC1CCCC[N@H+]1C)C(=O)C1=C(C(=O)[O-])SC=C1	REAL300004555789	1	43	0.0	-70.65	336.57	9.51	-61.14
CC1=C(C(=O)[O-])C=NC=C1C(=O)N(C)CCC1CCCC[N@@H+]1C	REAL300004555790	0	48	0.0	-67.91	357.02	8.21	-59.70
CC1=C(C(=O)[O-])C=NC=C1C(=O)N(C)CCC1CCCC[N@H+]1C	REAL300004555790	1	48	0.0	-68.55	357.15	8.29	-60.26
CC1=CC(C(=O)[O-])=CC=C1C(=O)N(C)CCC1CCCC[N@@H+]1C	REAL300004555791	0	49	0.0	-73.37	366.40	10.19	-63.18
CC1=CC(C(=O)[O-])=CC=C1C(=O)N(C)CCC1CCCC[N@H+]1C	REAL300004555791	1	49	0.0	-70.91	367.38	10.20	-60.71
CN(CCC1CCCC[N@@H+]1C)C(=O)C1=CC=C(C(=O)[O-])C=C1Cl	REAL300004555792	0	46	0.0	-71.57	363.33	10.05	-61.52
CN(CCC1CCCC[N@H+]1C)C(=O)C1=CC=C(C(=O)[O-])C=C1Cl	REAL300004555792	1	46	0.0	-66.99	363.70	10.04	-56.95
CN(CCC1CCCC[N@@H+]1C)C(=O)C1CC2(CC(C(=O)[O-])C2)C1	REAL300004555793	0	53	0.0	-73.75	388.96	10.70	-63.05
CN(CCC1CCCC[N@H+]1C)C(=O)C1CC2(CC(C(=O)[O-])C2)C1	REAL300004555793	1	53	0.0	-68.94	382.94	10.58	-58.36
COC1=CC(C(=O)[O-])=NC(C(=O)N(C)CCC2CCCC[N@@H+]2C)=C1	REAL300004555794	0	49	0.0	-59.18	374.65	8.09	-51.09
COC1=CC(C(=O)[O-])=NC(C(=O)N(C)CCC2CCCC[N@H+]2C)=C1	REAL300004555794	1	49	0.0	-58.39	374.63	8.09	-50.30
CN(CCC1CCCC[N@@H+]1C)C(=O)C1=CC=C(C(=O)[O-])N1C	REAL300004555795	0	47	0.0	-73.77	346.64	8.78	-64.99
CN(CCC1CCCC[N@H+]1C)C(=O)C1=CC=C(C(=O)[O-])N1C	REAL300004555795	1	47	0.0	-69.95	347.34	8.78	-61.17
CN(CCC1CCCC[N@@H+]1C)C(=O)C1=CC=C(CCC(=O)[O-])C=C1	REAL300004555796	0	52	0.0	-68.96	389.44	11.10	-57.86
CN(CCC1CCCC[N@H+]1C)C(=O)C1=CC=C(CCC(=O)[O-])C=C1	REAL300004555796	1	52	0.0	-68.47	390.16	11.11	-57.36
CC1=NNC(C(=O)N(C)CCC2CCCC[N@@H+]2C)=C1C(=O)[O-]	REAL300004555797	0	46	0.0	-65.05	352.53	6.59	-58.46
CC1=NNC(C(=O)N(C)CCC2CCCC[N@H+]2C)=C1C(=O)[O-]	REAL300004555797	1	46	0.0	-64.79	351.80	6.47	-58.32
CC1=C(C(=O)[O-])C(C(=O)N(C)CCC2CCCC[N@@H+]2C)=NN1	REAL300004555797	1	46	0.0	-71.09	344.57	8.12	-62.97
CC1=C(C(=O)[O-])C(C(=O)N(C)CCC2CCCC[N@H+]2C)=NN1	REAL300004555797	1	46	0.0	-70.79	344.96	8.12	-62.67
CN(CCC1CCCC[N@@H+]1C)C(=O)C1CC2(C1)C(C(=O)[O-])C2(F)F	REAL300004555798	0	50	0.0	-69.31	382.75	10.34	-58.97
CN(CCC1CCCC[N@H+]1C)C(=O)C1CC2(C1)C(C(=O)[O-])C2(F)F	REAL300004555798	1	50	0.0	-63.70	383.53	10.40	-53.30
CN(CCC1CCCC[N@@H+]1C)C(=O)C1=CSC(C(=O)[O-])=N1	REAL300004555799	0	42	0.0	-59.06	336.54	7.67	-51.39
CN(CCC1CCCC[N@H+]1C)C(=O)C1=CSC(C(=O)[O-])=N1	REAL300004555799	1	42	0.0	-60.73	337.43	7.61	-53.12
CC1=C(C(=O)N(C)CCC2CCCC[N@@H+]2C)C=C(C(=O)[O-])S1	REAL300004555800	0	46	0.0	-68.02	359.95	9.45	-58.57
CC1=C(C(=O)N(C)CCC2CCCC[N@H+]2C)C=C(C(=O)[O-])S1	REAL300004555800	1	46	0.0	-63.12	359.03	9.43	-53.69
CN(CCC1CCCC[N@@H+]1C)C(=O)C1=CC2=C(SC(C(=O)[O-])=C2)S1	REAL300004555801	0	46	0.0	-77.63	374.86	10.00	-67.63
CN(CCC1CCCC[N@H+]1C)C(=O)C1=CC2=C(SC(C(=O)[O-])=C2)S1	REAL300004555801	1	46	0.0	-75.14	374.55	9.99	-65.15
COC1=CC(C(=O)[O-])=C(Cl)C(C(=O)N(C)CCC2CCCC[N@@H+]2C)=C1	REAL300004555802	0	50	0.0	-74.86	388.53	9.21	-65.65
COC1=CC(C(=O)[O-])=C(Cl)C(C(=O)N(C)CCC2CCCC[N@H+]2C)=C1	REAL300004555802	1	50	0.0	-66.32	388.96	9.20	-57.12
CC1=C(C(=O)[O-])C=CC(F)=C1C(=O)N(C)CCC1CCCC[N@@H+]1C	REAL300004555803	0	49	0.0	-66.74	374.12	10.19	-56.55
CC1=C(C(=O)[O-])C=CC(F)=C1C(=O)N(C)CCC1CCCC[N@H+]1C	REAL300004555803	1	49	0.0	-68.69	378.67	10.29	-58.40
CN(CCC1CCCC[N@@H+]1C)C(=O)C1=CC2=C(C(=O)[O-])C=CC=C2S1	REAL300004555804	0	49	0.0	-83.78	380.21	10.71	-73.07
CN(CCC1CCCC[N@H+]1C)C(=O)C1=CC2=C(C(=O)[O-])C=CC=C2S1	REAL300004555804	1	49	0.0	-79.66	379.96	10.70	-68.96
CN(CCC1CCCC[N@@H+]1C)C(=O)CCC1=CC=CN=C1C(=O)[O-]	REAL300004555805	0	51	0.0	-69.42	383.44	9.39	-60.03
CN(CCC1CCCC[N@H+]1C)C(=O)CCC1=CC=CN=C1C(=O)[O-]	REAL300004555805	1	51	0.0	-69.44	383.76	9.42	-60.02
CN(CCC1CCCC[N@@H+]1C)C(=O)C12CC(C(=O)[O-])(C1)CO2	REAL300004555806	0	48	0.0	-69.62	350.11	7.63	-61.99
CN(CCC1CCCC[N@H+]1C)C(=O)C12CC(C(=O)[O-])(C1)CO2	REAL300004555806	1	48	0.0	-69.73	349.88	7.63	-62.10
CN(CCC1CCCC[N@@H+]1C)C(=O)/C=C/C1=CC=C(C(=O)[O-])C=C1	REAL300004555807	0	50	0.0	-75.68	383.66	11.10	-64.58
CN(CCC1CCCC[N@H+]1C)C(=O)/C=C/C1=CC=C(C(=O)[O-])C=C1	REAL300004555807	1	50	0.0	-76.00	383.90	11.12	-64.88
CN(CCC1CCCC[N@@H+]1C)C(=O)C1(C(=O)[O-])CC2(CCC2)C1	REAL300004555808	0	53	0.0	-51.93	373.44	10.17	-41.76
CN(CCC1CCCC[N@H+]1C)C(=O)C1(C(=O)[O-])CC2(CCC2)C1	REAL300004555808	1	53	0.0	-52.40	366.42	10.01	-42.39
CN(CCC1CCCC[N@@H+]1C)C(=O)C1=C(C(=O)[O-])C=NN1C	REAL300004555809	0	46	0.0	-74.68	356.25	7.24	-67.44
CN(CCC1CCCC[N@H+]1C)C(=O)C1=C(C(=O)[O-])C=NN1C	REAL300004555809	1	46	0.0	-57.66	356.86	7.25	-50.41
CN(CCC1CCCC[N@@H+]1C)C(=O)C1=CC2=C(N1)C(C(=O)[O-])=CS2	REAL300004555810	0	47	0.0	-66.31	370.57	9.20	-57.11
CN(CCC1CCCC[N@H+]1C)C(=O)C1=CC2=C(N1)C(C(=O)[O-])=CS2	REAL300004555810	1	47	0.0	-66.36	370.88	9.19	-57.17
CN(CCC1CCCC[N@@H+]1C)C(=O)C1=CC2=C(C=C(C(=O)[O-])S2)N1	REAL300004555811	0	47	0.0	-72.59	370.89	9.29	-63.30
CN(CCC1CCCC[N@H+]1C)C(=O)C1=CC2=C(C=C(C(=O)[O-])S2)N1	REAL300004555811	1	47	0.0	-72.84	370.51	9.31	-63.53
CN(CCC1CCCC[N@@H+]1C)C(=O)C1=CC2=C(N1)C(C(=O)[O-])=CO2	REAL300004555812	0	47	0.0	-67.48	361.91	8.33	-59.15
CN(CCC1CCCC[N@H+]1C)C(=O)C1=CC2=C(N1)C(C(=O)[O-])=CO2	REAL300004555812	1	47	0.0	-66.40	361.63	8.32	-58.08
CC1=C(C(=O)[O-])C=CC=C1C(=O)N(C)CCC1CCCC[N@@H+]1C	REAL300004555813	0	49	0.0	-77.75	360.94	10.05	-67.70
CC1=C(C(=O)[O-])C=CC=C1C(=O)N(C)CCC1CCCC[N@H+]1C	REAL300004555813	1	49	0.0	-72.48	362.48	10.12	-62.36
CN(CCC1CCCC[N@@H+]1C)C(=O)C=CC1=CC=C(C(=O)[O-])N=C1	REAL300004555814	0	49	0.0	-77.31	379.64	9.32	-67.99
CN(CCC1CCCC[N@H+]1C)C(=O)C=CC1=CC=C(C(=O)[O-])N=C1	REAL300004555814	1	49	0.0	-75.42	379.31	9.31	-66.11
CN(CCC1CCCC[N@@H+]1C)C(=O)C1=CC(C(=O)[O-])=CS1	REAL300004555815	0	43	0.0	-77.18	338.20	8.46	-68.72
CN(CCC1CCCC[N@H+]1C)C(=O)C1=CC(C(=O)[O-])=CS1	REAL300004555815	1	43	0.0	-78.03	337.90	8.41	-69.62
CN(CCC1CCCC[N@@H+]1C)C(=O)[C@@H]1[C@H]2CC[C@H](O2)[C@@H]1C(=O)[O-]	REAL300004555816	0	51	0.0	-69.44	369.41	8.15	-61.29
CN(CCC1CCCC[N@H+]1C)C(=O)[C@@H]1[C@H]2CC[C@H](O2)[C@@H]1C(=O)[O-]	REAL300004555816	1	51	0.0	-64.35	361.56	8.15	-56.20
CN(CCC1CCCC[N@@H+]1C)C(=O)C1=CC=CC2=C(C(=O)[O-])C=CC=C12	REAL300004555817	0	52	0.0	-75.77	387.44	11.61	-64.16
CN(CCC1CCCC[N@H+]1C)C(=O)C1=CC=CC2=C(C(=O)[O-])C=CC=C12	REAL300004555817	1	52	0.0	-76.32	387.06	11.64	-64.68
CC(C)[C@]1(C(=O)N(C)CCC2CCCC[N@@H+]2C)C[C@H]1C(=O)[O-]	REAL300004555818	0	52	0.0	-62.10	365.31	9.34	-52.76
CC(C)[C@]1(C(=O)N(C)CCC2CCCC[N@H+]2C)C[C@H]1C(=O)[O-]	REAL300004555818	1	52	0.0	-58.10	369.94	10.39	-47.71
CC1=CC(C(=O)[O-])=CC=C1CC(=O)N(C)CCC1CCCC[N@@H+]1C	REAL300004555819	0	52	0.0	-82.51	391.53	11.07	-71.44
CC1=CC(C(=O)[O-])=CC=C1CC(=O)N(C)CCC1CCCC[N@H+]1C	REAL300004555819	1	52	0.0	-79.25	391.61	11.10	-68.15
CN(CCC1CCCC[N@@H+]1C)C(=O)CC1=CC(C(=O)[O-])=CS1	REAL300004555820	0	46	0.0	-72.08	366.45	9.74	-62.34
CN(CCC1CCCC[N@H+]1C)C(=O)CC1=CC(C(=O)[O-])=CS1	REAL300004555820	1	46	0.0	-77.04	366.15	9.73	-67.31
CN(CCC1CCCC[N@@H+]1C)C(=O)CC1=CC=C(C(=O)[O-])C(F)=C1	REAL300004555821	0	49	0.0	-84.08	378.75	10.64	-73.44
CN(CCC1CCCC[N@H+]1C)C(=O)CC1=CC=C(C(=O)[O-])C(F)=C1	REAL300004555821	1	49	0.0	-81.25	379.06	10.63	-70.62
CN(CCC1CCCC[N@@H+]1C)C(=O)C1=C2CCCCC2=C(C(=O)[O-])S1	REAL300004555822	0	53	0.0	-71.49	393.97	10.97	-60.52
CN(CCC1CCCC[N@H+]1C)C(=O)C1=C2CCCCC2=C(C(=O)[O-])S1	REAL300004555822	1	53	0.0	-71.35	394.51	11.01	-60.34
CN(CCC1CCCC[N@@H+]1C)C(=O)C12CCC(C(=O)[O-])(CC1)CC2	REAL300004555823	0	56	0.0	-77.28	376.96	10.09	-67.19
CN(CCC1CCCC[N@H+]1C)C(=O)C12CCC(C(=O)[O-])(CC1)CC2	REAL300004555823	1	56	0.0	-71.64	384.57	10.29	-61.35
O=C([O-])C1CCC[N@H+](CC(=O)NC2CC2CC2=CC=CC=C2)C1	REAL300004555873	0	47	0.0	-49.98	368.06	9.91	-40.07
O=C([O-])C1CCC[N@@H+](CC(=O)NC2CC2CC2=CC=CC=C2)C1	REAL300004555873	1	47	0.0	-49.21	366.87	9.87	-39.34
CC(C)(CCS(C)(=O)=O)NC(=O)C[N@@H+]1CCCC(C(=O)[O-])C1	REAL300004555976	0	48	0.0	-55.39	362.28	3.74	-51.65
CC(C)(CCS(C)(=O)=O)NC(=O)C[N@H+]1CCCC(C(=O)[O-])C1	REAL300004555976	1	48	0.0	-55.37	362.36	3.78	-51.59
COCC(CC1=CC=CC=C1)NC(=O)C[N@@H+]1CCCC(C(=O)[O-])C1	REAL300004556090	0	50	0.0	-46.69	388.21	8.34	-38.35
COCC(CC1=CC=CC=C1)NC(=O)C[N@H+]1CCCC(C(=O)[O-])C1	REAL300004556090	1	50	0.0	-47.26	382.77	8.37	-38.89
CC1(C2=CC=CC=C2)CC1NC(=O)C[N@@H+]1CCCC(C(=O)[O-])C1	REAL300004556187	0	47	0.0	-46.52	352.31	8.94	-37.58
CC1(C2=CC=CC=C2)CC1NC(=O)C[N@H+]1CCCC(C(=O)[O-])C1	REAL300004556187	1	47	0.0	-49.52	353.17	9.38	-40.14
CN1C=C(C(O)CNC(=O)C[N@@H+]2CCCC(C(=O)[O-])C2)C=N1	REAL300004556267	0	44	0.0	-52.38	343.84	2.76	-49.62
CN1C=C(C(O)CNC(=O)C[N@H+]2CCCC(C(=O)[O-])C2)C=N1	REAL300004556267	1	44	0.0	-53.86	350.57	2.68	-51.18
CN(C(=O)C[N@@H+]1CCCC(C(=O)[O-])C1)C1=CC=C(C2=CC=CC=C2)C=C1	REAL300004556376	0	50	0.0	-47.01	380.01	11.98	-35.03
CN(C(=O)C[N@H+]1CCCC(C(=O)[O-])C1)C1=CC=C(C2=CC=CC=C2)C=C1	REAL300004556376	1	50	0.0	-50.65	386.97	12.42	-38.23
O=C([O-])C1CCC[N@H+](CC(=O)NCC2=CC=CC(C(F)F)=C2)C1	REAL300004556496	0	43	0.0	-50.03	350.87	8.36	-41.67
O=C([O-])C1CCC[N@@H+](CC(=O)NCC2=CC=CC(C(F)F)=C2)C1	REAL300004556496	1	43	0.0	-49.71	342.69	8.26	-41.45
CC1=NSC(N2CCN(C(=O)C[N@@H+]3CCCC(C(=O)[O-])C3)CC2)=N1	REAL300004556677	0	47	0.0	-53.54	369.04	6.78	-46.76
CC1=NSC(N2CCN(C(=O)C[N@H+]3CCCC(C(=O)[O-])C3)CC2)=N1	REAL300004556677	1	47	0.0	-50.69	361.57	6.33	-44.36
CC1=CC=C(CNC(=O)C2=CC=C(C(=O)[O-])C=C2)C(N2CCCC2)=[NH+]1	REAL300004556730	1	46	0.0	-67.45	361.04	8.91	-58.54
CC1=CC=C(CNC(=O)C2=CC=CC(OCC(=O)[O-])=C2)C(N2CCCC2)=[NH+]1	REAL300004556731	1	50	0.0	-75.57	392.12	9.19	-66.38
CC1=CC=C(CNC(=O)C2=CC=CC(C(=O)[O-])=C2)C(N2CCCC2)=[NH+]1	REAL300004556732	1	46	0.0	-78.48	361.04	8.91	-69.57
CC1=CC=C(CNC(=O)C2=CC=C(C(=O)[O-])S2)C(N2CCCC2)=[NH+]1	REAL300004556733	1	43	0.0	-59.77	355.34	8.06	-51.71
CC1=CC=C(CNC(=O)C2=CC=CC(C(=O)[O-])=N2)C(N2CCCC2)=[NH+]1	REAL300004556734	1	45	0.0	-52.50	359.15	7.19	-45.31
CC1=CC=C(CNC(=O)C2=CC=CC=C2SC(C)C(=O)[O-])C(N2CCCC2)=[NH+]1	REAL300004556735	1	53	0.0	-76.64	413.57	10.64	-66.00
CC1=CC=C(CNC(=O)CCC2=CC=C(C(=O)[O-])C=C2)C(N2CCCC2)=[NH+]1	REAL300004556736	1	52	0.0	-72.36	407.11	10.38	-61.98
CC1=CC=C(CNC(=O)C2=CC=NC(C(=O)[O-])=C2)C(N2CCCC2)=[NH+]1	REAL300004556737	1	45	0.0	-80.50	357.12	7.14	-73.36
CC1=CC=C(CNC(=O)C=CC2=CC=C(C(=O)[O-])C=C2)C(N2CCCC2)=[NH+]1	REAL300004556738	1	50	0.0	-72.28	395.56	10.10	-62.18
CC1=CC=C(CNC(=O)C2=CC(C(=O)[O-])=CC([N+](=O)[O-])=C2)C(N2CCCC2)=[NH+]1	REAL300004556739	1	48	0.0	-68.47	389.20	9.57	-58.90
CC1=CC=C(CNC(=O)C2=CC(C(=O)[O-])=CC([N+](=O)[O-])=C2)C(N2CCCC2)=[NH+]1	REAL300004556740	1	48	0.0	-68.47	389.20	9.57	-58.90
CC1=CC=C(CNC(=O)C2=CC=C(C(=O)[O-])O2)C(N2CCCC2)=[NH+]1	REAL300004556741	1	43	0.0	-54.33	347.46	7.31	-47.02
CC1=CC=C(CNC(=O)CCC2=CC=CC=C2C(=O)[O-])C(N2CCCC2)=[NH+]1	REAL300004556742	1	52	0.0	-64.02	398.22	10.11	-53.91
CC1=CC=C(CNC(=O)C2=CC(C)=C(OCC(=O)[O-])C(C)=C2)C(N2CCCC2)=[NH+]1	REAL300004556743	1	56	0.0	-70.20	436.14	10.76	-59.44
CC1=CC=C(CNC(=O)CC2=CC=CC(C(=O)[O-])=C2)C(N2CCCC2)=[NH+]1	REAL300004556744	1	49	0.0	-78.11	385.72	9.56	-68.55
CC1=CC=C(CNC(=O)C2(C(=O)[O-])CC2)C(N2CCCC2)=[NH+]1	REAL300004556745	1	43	0.0	-46.74	333.60	7.48	-39.26
CC1=CC=C(CNC(=O)C2(C(=O)[O-])CC2)C(N2CCCC2)=[NH+]1	REAL300004556746	1	43	0.0	-46.74	333.60	7.48	-39.26
CC1=CC=C(CNC(=O)C2CCCC(C(=O)[O-])C2)C(N2CCCC2)=[NH+]1	REAL300004556747	1	52	0.0	-78.37	376.60	8.83	-69.54
CC1=CC=C(CNC(=O)C2=CC=C(C(=O)[O-])N=C2)C(N2CCCC2)=[NH+]1	REAL300004556748	1	45	0.0	-66.84	356.91	7.12	-59.72
CC1=CC=C(CNC(=O)C2=CC=C(C(=O)[O-])C=N2)C(N2CCCC2)=[NH+]1	REAL300004556749	1	45	0.0	-57.52	358.44	7.18	-50.34
CC1=CC=C(CNC(=O)CC(C)(C)CC(=O)[O-])C(N2CCCC2)=[NH+]1	REAL300004556750	1	51	0.0	-67.40	370.20	8.33	-59.07
CC1=CC=C(CNC(=O)C2=CC=C(C(=O)[O-])C=C2F)C(N2CCCC2)=[NH+]1	REAL300004556751	1	46	0.0	-67.93	365.56	8.98	-58.95
CC1=CC=C(CNC(=O)C2=CN=C(C(=O)[O-])C=N2)C(N2CCCC2)=[NH+]1	REAL300004556752	1	44	0.0	-60.17	354.02	5.31	-54.86
CC1=CC=C(CNC(=O)[C@H]2CC[C@H](C(=O)[O-])CC2)C(N2CCCC2)=[NH+]1	REAL300004556753	1	52	0.0	-66.46	385.86	9.12	-57.34
CC1=CC=C(CNC(=O)C2CCC(C(=O)[O-])CC2)C(N2CCCC2)=[NH+]1	REAL300004556754	1	52	0.0	-67.41	387.21	9.14	-58.27
CC1=CC=C(CNC(=O)CC2=CC=C(C(=O)[O-])C=C2)C(N2CCCC2)=[NH+]1	REAL300004556755	1	49	0.0	-80.51	385.71	9.57	-70.94
CC1=CC=C(CNC(=O)CN2C=C(C(=O)[O-])N=N2)C(N2CCCC2)=[NH+]1	REAL300004556756	1	45	0.0	-81.66	362.86	5.56	-76.10
CC1=CC=C(CNC(=O)C2=CC=C(C(=O)[O-])C(C)=N2)C(N2CCCC2)=[NH+]1	REAL300004556757	1	48	0.0	-57.49	374.55	7.68	-49.81
CC1=CC=C(CNC(=O)C2=CC=C(C(=O)[O-])C=C2)C(N2CCCC2)=[NH+]1	REAL300004556758	1	46	0.0	-67.45	361.04	8.91	-58.54
CC1=CC=C(CNC(=O)[C@H]2CC[C@@H](C(=O)[O-])C2)C(N2CCCC2)=[NH+]1	REAL300004556759	1	49	0.0	-74.07	379.83	7.83	-66.24
CC1=CC=C(CNC(=O)C2=CC=CC(CC(=O)[O-])=C2)C(N2CCCC2)=[NH+]1	REAL300004556760	1	49	0.0	-72.35	383.23	9.68	-62.67
CC1=CC=C(CNC(=O)C2=C(CC(=O)[O-])OC=C2)C(N2CCCC2)=[NH+]1	REAL300004556761	1	46	0.0	-72.52	363.50	7.81	-64.71
CC1=COC(CC(=O)[O-])=C1C(=O)NCC1=CC=C(C)[NH+]=C1N1CCCC1	REAL300004556762	1	49	0.0	-51.81	392.58	7.56	-44.25
CC1=CC=C(CNC(=O)C2=CC(C(=O)[O-])=CC=N2)C(N2CCCC2)=[NH+]1	REAL300004556763	1	45	0.0	-66.48	358.64	7.20	-59.28
CC1=CC=C(CNC(=O)C23CC(C(=O)[O-])(C2)C3)C(N2CCCC2)=[NH+]1	REAL300004556764	1	47	0.0	-65.38	364.50	8.48	-56.90
CC1=CC=C(CNC(=O)C2(C(=O)[O-])CCC2)C(N2CCCC2)=[NH+]1	REAL300004556765	1	46	0.0	-48.41	347.85	7.90	-40.51
CC1=CC=C(CNC(=O)C(C)(C)C(=O)[O-])C(N2CCCC2)=[NH+]1	REAL300004556766	1	45	0.0	-70.99	340.85	8.17	-62.82
CC1=CC=C(CNC(=O)CC2CCC(C(=O)[O-])CC2)C(N2CCCC2)=[NH+]1	REAL300004556767	1	55	0.0	-74.75	405.85	9.83	-64.92
CC1=CC=C(CNC(=O)C23CCC(C(=O)[O-])(CC2)C3)C(N2CCCC2)=[NH+]1	REAL300004556768	1	53	0.0	-76.40	395.04	9.30	-67.10
CC1=CC=C(CNC(=O)C23CCC(C(=O)[O-])(CC2)CC3)C(N2CCCC2)=[NH+]1	REAL300004556769	1	56	0.0	-69.20	404.68	9.81	-59.39
CC1=CC=C(CNC(=O)CC(C)(C)CC(=O)[O-])C(N2CCCC2)=[NH+]1	REAL300004556770	1	51	0.0	-67.40	370.20	8.33	-59.07
CC1=CC=C(CNC(=O)CCCC(=O)[O-])C(N2CCCC2)=[NH+]1	REAL300004556771	1	45	0.0	-70.42	347.85	7.50	-62.92
CC1=CC=C(CNC(=O)CC(C)CC(=O)[O-])C(N2CCCC2)=[NH+]1	REAL300004556772	1	48	0.0	-69.46	360.46	7.95	-61.51
CC1=CC=C(CNC(=O)C2=CC=NC3=C(C(=O)[O-])C=NN32)C(N2CCCC2)=[NH+]1	REAL300004556773	1	48	0.0	-67.04	382.92	8.20	-58.84
CC1=CC=C(CNC(=O)C2=C(CC(=O)[O-])C3=CC=CC=C3N2)C(N2CCCC2)=[NH+]1	REAL300004556774	1	53	0.0	-78.02	413.19	9.61	-68.41
CC1=CC=C(CNC(=O)C2=NOC(C(=O)[O-])=C2)C(N2CCCC2)=[NH+]1	REAL300004556775	1	42	0.0	-56.22	341.91	6.48	-49.74
CC1=CC=C(CNC(=O)C2(C(=O)[O-])CCCC2)C(N2CCCC2)=[NH+]1	REAL300004556776	1	49	0.0	-51.57	362.75	8.46	-43.11
CC1=C(C(=O)NCC2=CC=C(C)[NH+]=C2N2CCCC2)C=C(C(=O)[O-])O1	REAL300004556777	1	46	0.0	-59.12	364.17	8.05	-51.07
CC1=C(C(=O)[O-])OC(C(=O)NCC2=CC=C(C)[NH+]=C2N2CCCC2)=C1	REAL300004556778	1	46	0.0	-54.54	365.39	7.88	-46.66
CC1=CC=C(CNC(=O)CN2C=C(C(=O)[O-])C=N2)C(N2CCCC2)=[NH+]1	REAL300004556779	1	46	0.0	-77.62	367.79	7.05	-70.57
CC1=CC=C(CNC(=O)C2=CC=C(C=CC(=O)[O-])O2)C(N2CCCC2)=[NH+]1	REAL300004556780	1	47	0.0	-57.79	380.60	8.49	-49.30
CC1=CC=C(CNC(=O)C2(C(=O)[O-])CC3(CCC3)C2)C(N2CCCC2)=[NH+]1	REAL300004556781	1	53	0.0	-48.06	392.15	9.62	-38.44
CC1=CC=C(CNC(=O)C2=CC=C(OCC(=O)[O-])C=C2)C(N2CCCC2)=[NH+]1	REAL300004556782	1	50	0.0	-67.56	392.05	9.21	-58.35
CC1=CC=C(CNC(=O)CCSCC(=O)[O-])C(N2CCCC2)=[NH+]1	REAL300004556783	1	46	0.0	-65.42	370.88	8.08	-57.34
CC1=CC=C(CNC(=O)C2=CC=C(C(=O)[O-])C=N2)C(N2CCCC2)=[NH+]1	REAL300004556784	1	45	0.0	-57.52	358.44	7.18	-50.34
CC1=CC=C(CNC(=O)COCC(=O)[O-])C(N2CCCC2)=[NH+]1	REAL300004556785	1	43	0.0	-72.63	339.98	6.76	-65.87
CC1=CC=C(CNC(=O)C2=CC(C(=O)[O-])=NN2C)C(N2CCCC2)=[NH+]1	REAL300004556786	1	46	0.0	-64.19	363.11	6.58	-57.61
CC1=CC=C(CNC(=O)[C@H]2C[C@@H](C)[C@H](C(=O)[O-])O2)C(N2CCCC2)=[NH+]1	REAL300004556787	1	50	0.0	-73.89	383.35	8.41	-65.48
CC1=CC=C(CNC(=O)C(C)(C)CCC(=O)[O-])C(N2CCCC2)=[NH+]1	REAL300004556788	1	51	0.0	-72.64	379.06	8.47	-64.17
CC1=CC=C(CNC(=O)C2=CC=C(CC(=O)[O-])C=C2)C(N2CCCC2)=[NH+]1	REAL300004556789	1	49	0.0	-64.88	383.22	9.69	-55.19
CC1=CC=C(CNC(=O)C2=CC=C(C=CC(=O)[O-])C=C2)C(N2CCCC2)=[NH+]1	REAL300004556790	1	50	0.0	-69.21	393.12	10.20	-59.01
CC1=CC=C(CNC(=O)C=CC2=CC(C(=O)[O-])=CO2)C(N2CCCC2)=[NH+]1	REAL300004556791	1	47	0.0	-68.91	380.12	8.37	-60.54
CC1=CC=C(CNC(=O)C2=CC=CC=C2CCC(=O)[O-])C(N2CCCC2)=[NH+]1	REAL300004556792	1	52	0.0	-75.56	396.24	10.44	-65.12
CC1=CC=C(CNC(=O)COCC2=C(C(=O)[O-])N=CO2)C(N2CCCC2)=[NH+]1	REAL300004556793	1	49	0.0	-78.17	393.82	4.64	-73.53
CC1=CC=C(CNC(=O)C=CC2=CC=C(C(=O)[O-])O2)C(N2CCCC2)=[NH+]1	REAL300004556794	1	47	0.0	-63.12	381.65	8.71	-54.41
CC1=CC=C(CNC(=O)[C@H]2CC[C@@H](C(=O)[O-])C2)C(N2CCCC2)=[NH+]1	REAL300004556795	1	49	0.0	-74.07	379.83	7.83	-66.24
CC1=CC=C(CNC(=O)C2=CC=C(C)C(C(=O)[O-])=C2)C(N2CCCC2)=[NH+]1	REAL300004556796	1	49	0.0	-77.61	376.87	9.45	-68.16
CC1=CC=C(CNC(=O)C2=CN=CC(C(=O)[O-])=C2)C(N2CCCC2)=[NH+]1	REAL300004556797	1	45	0.0	-69.91	356.21	7.11	-62.80
CC1=CC=C(CNC(=O)C2=CC(C(=O)[O-])=CN=C2C)C(N2CCCC2)=[NH+]1	REAL300004556798	1	48	0.0	-52.86	372.33	7.79	-45.07
CC1=CC=C(CNC(=O)CN2C=CC(C(=O)[O-])=N2)C(N2CCCC2)=[NH+]1	REAL300004556799	1	46	0.0	-88.43	367.12	7.06	-81.37
CC1=CC=C(CNC(=O)CCCN2C=CC(C(=O)[O-])=N2)C(N2CCCC2)=[NH+]1	REAL300004556800	1	52	0.0	-88.33	410.73	8.45	-79.88
CC1=CC=C(CNC(=O)[C@H]2CC[C@H]2C(=O)[O-])C(N2CCCC2)=[NH+]1	REAL300004556801	1	46	0.0	-76.23	347.85	9.03	-67.20
CC1=CC=C(CNC(=O)[C@H]2CC[C@@H](CCC(=O)[O-])O2)C(N2CCCC2)=[NH+]1	REAL300004556802	1	53	0.0	-76.89	404.57	8.82	-68.07
CC1=CC=C(CNC(=O)CC[C@@H]2C[C@H](C(=O)[O-])CO2)C(N2CCCC2)=[NH+]1	REAL300004556803	1	53	0.0	-68.79	403.76	7.69	-61.10
CC1=CC=C(CNC(=O)[C@H]2CC[C@H]2C(=O)[O-])C(N2CCCC2)=[NH+]1	REAL300004556804	1	46	0.0	-76.23	347.85	9.03	-67.20
CC1=CC=C(CNC(=O)[C@H]2C[C@H]2C(=O)[O-])C(N2CCCC2)=[NH+]1	REAL300004556805	1	43	0.0	-68.03	334.06	7.41	-60.62
CC1=C(C(=O)NCC2=CC=C(C)[NH+]=C2N2CCCC2)OC(C(=O)[O-])=C1	REAL300004556806	1	46	0.0	-54.50	365.27	7.98	-46.52
CC1=CC=C(CNC(=O)[C@@H]2C3C=CC(CC3)[C@@H]2C(=O)[O-])C(N2CCCC2)=[NH+]1	REAL300004556807	1	54	0.0	-45.03	384.71	10.46	-34.57
CCC(C(=O)[O-])C(=O)NCC1=CC=C(C)[NH+]=C1N1CCCC1	REAL300004556808	1	45	0.0	-50.60	345.84	7.33	-43.27
CC1=CC=C(CNC(=O)C(C(=O)[O-])C(C)C)C(N2CCCC2)=[NH+]1	REAL300004556809	1	48	0.0	-50.61	361.85	7.90	-42.71
CC1=CC=C(CNC(=O)[C@H]2CCCC[C@H]2C(=O)[O-])C(N2CCCC2)=[NH+]1	REAL300004556810	1	52	0.0	-71.02	374.41	9.66	-61.36
CC1=CC=C(CNC(=O)C[N@@H+]2CCCC(C(=O)[O-])C2)C(N2CCCC2)=N1	REAL300004556811	0	54	0.0	-47.56	406.01	8.12	-39.44
CC1=CC=C(CNC(=O)C[N@H+]2CCCC(C(=O)[O-])C2)C(N2CCCC2)=N1	REAL300004556811	1	54	0.0	-49.16	412.51	8.05	-41.11
CC1=CC=C(CNC(=O)[C@@H]2C[C@H]2C(=O)[O-])C(N2CCCC2)=[NH+]1	REAL300004556812	1	43	0.0	-63.62	337.36	7.41	-56.21
CC1=CC=C(CNC(=O)C2(C(=O)[O-])CC2C2=CC=CC=C2)C(N2CCCC2)=[NH+]1	REAL300004556813	1	53	0.0	-44.08	398.32	10.63	-33.45
CC1=CC=C(CNC(=O)C2=C(CC(=O)[O-])C3=CC=CC=C3N2)C(N2CCCC2)=[NH+]1	REAL300004556814	1	53	0.0	-78.02	413.19	9.61	-68.41
CC1=CC=C(CNC(=O)CN2C=C(C(=O)[O-])C3=CC=CC=C32)C(N2CCCC2)=[NH+]1	REAL300004556815	1	53	0.0	-88.72	419.06	11.02	-77.70
CC1=CC=C(CNC(=O)C2CC3(CC3C(=O)[O-])C2)C(N2CCCC2)=[NH+]1	REAL300004556816	1	50	0.0	-68.50	382.13	9.22	-59.28
CC1=CC=C(CNC(=O)[C@H]2C[C@@H](C(=O)[O-])C2)C(N2CCCC2)=[NH+]1	REAL300004556817	1	46	0.0	-70.12	352.81	7.88	-62.24
CC1=CC=C(CNC(=O)[C@H]2C[C@]2(C(=O)[O-])C(C)C)C(N2CCCC2)=[NH+]1	REAL300004556818	1	52	0.0	-76.72	390.21	10.05	-66.67
CC1=CC=C(CNC(=O)C2=CC(C(=O)[O-])=CC=C2C)C(N2CCCC2)=[NH+]1	REAL300004556819	1	49	0.0	-54.13	376.89	9.59	-44.54
CC1=CC=C(CNC(=O)C2CC(C)(C(=O)[O-])C2)C(N2CCCC2)=[NH+]1	REAL300004556820	1	49	0.0	-59.20	370.22	8.32	-50.88
CC1=CC=C(CNC(=O)C2=C(C(=O)[O-])SC=C2)C(N2CCCC2)=[NH+]1	REAL300004556821	1	43	0.0	-76.13	348.12	8.87	-67.26
CC1=CC=C(CNC(=O)C2=CC(C(=O)[O-])=NN2)C(N2CCCC2)=[NH+]1	REAL300004556822	1	43	0.0	-71.95	344.91	5.32	-66.63
CC1=CC=C(CNC(=O)C2=CN=CC(C(=O)[O-])=C2C)C(N2CCCC2)=[NH+]1	REAL300004556823	1	48	0.0	-67.18	366.85	7.65	-59.53
CCCC(C(=O)[O-])C(=O)NCC1=CC=C(C)[NH+]=C1N1CCCC1	REAL300004556824	1	48	0.0	-47.99	361.05	8.32	-39.67
CC1=CC=C(CNC(=O)C2=CC=C(C(=O)[O-])C=C2C)C(N2CCCC2)=[NH+]1	REAL300004556825	1	49	0.0	-67.48	376.89	9.59	-57.89
CC1=CC=C(CNC(=O)C2=CC=C(C(=O)[O-])C=C2Cl)C(N2CCCC2)=[NH+]1	REAL300004556826	1	46	0.0	-66.42	373.52	9.42	-57.00
CC1=CC=C(CNC(=O)C2CC3(CC(C(=O)[O-])C3)C2)C(N2CCCC2)=[NH+]1	REAL300004556827	1	53	0.0	-70.72	402.04	9.77	-60.95
COC1=CC(C(=O)[O-])=NC(C(=O)NCC2=CC=C(C)[NH+]=C2N2CCCC2)=C1	REAL300004556828	1	49	0.0	-50.84	388.88	6.51	-44.33
CC1=CC=C(CNC(=O)C2=CC=C(C(=O)[O-])N2C)C(N2CCCC2)=[NH+]1	REAL300004556829	1	47	0.0	-68.18	363.80	8.12	-60.06
CC1=CC=C(CNC(=O)C2(C(=O)[O-])CC=CC2)C(N2CCCC2)=[NH+]1	REAL300004556830	1	47	0.0	-50.99	354.41	8.32	-42.67
CC1=CC=C(CNC(=O)C2=CC=C(CCC(=O)[O-])C=C2)C(N2CCCC2)=[NH+]1	REAL300004556831	1	52	0.0	-67.20	404.62	10.50	-56.70
CC1=NNC(C(=O)NCC2=CC=C(C)[NH+]=C2N2CCCC2)=C1C(=O)[O-]	REAL300004556832	1	46	0.0	-71.58	356.59	6.72	-64.86
CC1=CC=C(CNC(=O)CC2(CC(=O)[O-])CC2)C(N2CCCC2)=[NH+]1	REAL300004556833	1	49	0.0	-60.68	371.90	8.65	-52.03
CC1=CC=C(CNC(=O)C2CC3(C2)C(C(=O)[O-])C3(F)F)C(N2CCCC2)=[NH+]1	REAL300004556834	1	50	0.0	-67.27	395.13	9.39	-57.88
CC1=CC=C(CNC(=O)C2=CSC(C(=O)[O-])=N2)C(N2CCCC2)=[NH+]1	REAL300004556835	1	42	0.0	-50.80	350.71	6.06	-44.74
COC(C(=O)[O-])C(=O)NCC1=CC=C(C)[NH+]=C1N1CCCC1	REAL300004556836	1	43	0.0	-53.08	337.09	6.60	-46.48
CC1=CC=C(CNC(=O)[C@@]2(C)C[C@H]2C(=O)[O-])C(N2CCCC2)=[NH+]1	REAL300004556837	1	46	0.0	-69.88	356.60	7.86	-62.02
CC1=C(C(=O)NCC2=CC=C(C)[NH+]=C2N2CCCC2)C=C(C(=O)[O-])S1	REAL300004556838	1	46	0.0	-55.63	370.29	8.75	-46.88
CC1=CC=C(CNC(=O)C2=C(F)C=CC(C(=O)[O-])=C2C)C(N2CCCC2)=[NH+]1	REAL300004556839	1	49	0.0	-59.36	381.46	9.04	-50.32
CC1=CC=C(CNC(=O)C2=CC3=C(C(=O)[O-])C=CC=C3S2)C(N2CCCC2)=[NH+]1	REAL300004556840	1	49	0.0	-77.40	396.21	10.17	-67.23
CC1=CC=C(CNC(=O)CCC2=CC=CN=C2C(=O)[O-])C(N2CCCC2)=[NH+]1	REAL300004556841	1	51	0.0	-68.82	394.76	8.35	-60.47
CC1=CC=C(CNC(=O)C23CC(C(=O)[O-])(C2)CO3)C(N2CCCC2)=[NH+]1	REAL300004556842	1	48	0.0	-61.31	370.91	6.48	-54.83
CC1=CC=C(CNC(=O)/C=C/C2=CC=C(C(=O)[O-])C=C2)C(N2CCCC2)=[NH+]1	REAL300004556843	1	50	0.0	-72.28	395.56	10.10	-62.18
CC1=CC=C(CNC(=O)C2(C(=O)[O-])CC2C)C(N2CCCC2)=[NH+]1	REAL300004556844	1	46	0.0	-46.47	351.81	8.07	-38.40
CC1=CC=C(CNC(=O)C2(C(=O)[O-])CC3(CCC3)C2)C(N2CCCC2)=[NH+]1	REAL300004556845	1	53	0.0	-48.06	392.15	9.62	-38.44
CC1=CC=C(CNC(=O)C2=C(C(=O)[O-])C=NN2C)C(N2CCCC2)=[NH+]1	REAL300004556846	1	46	0.0	-61.44	367.02	6.32	-55.12
CC1=CC=C(CNC(=O)C2=CC3=C(N2)C(C(=O)[O-])=CS3)C(N2CCCC2)=[NH+]1	REAL300004556847	1	47	0.0	-56.54	386.20	7.92	-48.62
CC1=CC=C(CNC(=O)C2=CC3=C(C=C(C(=O)[O-])S3)N2)C(N2CCCC2)=[NH+]1	REAL300004556848	1	47	0.0	-68.88	386.39	8.05	-60.83
CC1=CC=C(CNC(=O)C2=CC3=C(N2)C(C(=O)[O-])=CO3)C(N2CCCC2)=[NH+]1	REAL300004556849	1	47	0.0	-58.27	377.56	7.06	-51.21
CC1=CC=C(CNC(=O)C2=CC=CC(C(=O)[O-])=C2C)C(N2CCCC2)=[NH+]1	REAL300004556850	1	49	0.0	-75.42	371.10	9.47	-65.95
CC1=CC=C(CNC(=O)C=CC2=CC=C(C(=O)[O-])N=C2)C(N2CCCC2)=[NH+]1	REAL300004556851	1	49	0.0	-73.32	391.34	8.33	-64.99
C=C1CCC1(C(=O)[O-])C(=O)NCC1=CC=C(C)[NH+]=C1N1CCCC1	REAL300004556852	1	47	0.0	-49.10	357.82	8.22	-40.88
CC1=CC=C(CNC(=O)C2=CC(C(=O)[O-])=CS2)C(N2CCCC2)=[NH+]1	REAL300004556853	1	43	0.0	-72.75	354.26	7.92	-64.83
CC1=CC=C(CNC(=O)[C@@H]2[C@H]3CC[C@H](O3)[C@@H]2C(=O)[O-])C(N2CCCC2)=[NH+]1	REAL300004556854	1	51	0.0	-60.97	381.88	7.00	-53.97
CC1=CC=C(CNC(=O)C2=CC=CC3=C(C(=O)[O-])C=CC=C23)C(N2CCCC2)=[NH+]1	REAL300004556855	1	52	0.0	-74.83	397.06	10.98	-63.85
CC1=CC=C(CNC(=O)[C@@]2(C(C)C)C[C@H]2C(=O)[O-])C(N2CCCC2)=[NH+]1	REAL300004556856	1	52	0.0	-61.35	398.90	8.14	-53.21
CC1=CC=C(CNC(=O)CC2=CC=C(C(=O)[O-])C=C2C)C(N2CCCC2)=[NH+]1	REAL300004556857	1	52	0.0	-81.90	402.40	10.04	-71.86
CC1=CC=C(CNC(=O)CC2=CC(C(=O)[O-])=CS2)C(N2CCCC2)=[NH+]1	REAL300004556858	1	46	0.0	-77.22	377.25	8.71	-68.51
CC1=CC=C(CNC(=O)CC2=CC=C(C(=O)[O-])C(F)=C2)C(N2CCCC2)=[NH+]1	REAL300004556859	1	49	0.0	-83.48	390.26	9.59	-73.89
CC1=CC=C(CNC(=O)[C@H]2[C@@H](C(=O)[O-])C2(C)C)C(N2CCCC2)=[NH+]1	REAL300004556860	1	49	0.0	-63.16	378.28	7.79	-55.37
CC1=CC=C(CNC(=O)C2=C3CCCCC3=C(C(=O)[O-])S2)C(N2CCCC2)=[NH+]1	REAL300004556861	1	53	0.0	-60.08	410.04	10.44	-49.64
CC1=CC=C(CNC(=O)C23CCC(C(=O)[O-])(CC2)CC3)C(N2CCCC2)=[NH+]1	REAL300004556862	1	56	0.0	-69.20	404.68	9.81	-59.39
O=C([O-])C1=CC=C(C(=O)N2CCC3CCC(C2)[N@@H+]3CC2=CC=CC=C2)C=C1	REAL300004556863	0	51	0.0	-75.54	356.63	11.36	-64.18
O=C([O-])C1=CC=C(C(=O)N2CCC3CCC(C2)[N@H+]3CC2=CC=CC=C2)C=C1	REAL300004556863	1	51	0.0	-73.45	376.68	11.57	-61.88
O=C([O-])COC1=CC=CC(C(=O)N2CCC3CCC(C2)[N@@H+]3CC2=CC=CC=C2)=C1	REAL300004556864	0	55	0.0	-83.49	389.38	11.69	-71.80
O=C([O-])COC1=CC=CC(C(=O)N2CCC3CCC(C2)[N@H+]3CC2=CC=CC=C2)=C1	REAL300004556864	1	55	0.0	-80.79	394.49	11.79	-69.00
O=C([O-])C1=CC=CC(C(=O)N2CCC3CCC(C2)[N@@H+]3CC2=CC=CC=C2)=C1	REAL300004556865	0	51	0.0	-62.18	359.42	11.31	-50.87
O=C([O-])C1=CC=CC(C(=O)N2CCC3CCC(C2)[N@H+]3CC2=CC=CC=C2)=C1	REAL300004556865	1	51	0.0	-55.44	365.24	11.54	-43.90
O=C([O-])C1=CC=C(C(=O)N2CCC3CCC(C2)[N@@H+]3CC2=CC=CC=C2)S1	REAL300004556866	0	48	0.0	-69.96	350.26	10.21	-59.75
O=C([O-])C1=CC=C(C(=O)N2CCC3CCC(C2)[N@H+]3CC2=CC=CC=C2)S1	REAL300004556866	1	48	0.0	-69.38	360.16	10.87	-58.51
O=C([O-])C1=CC=CC(C(=O)N2CCC3CCC(C2)[N@@H+]3CC2=CC=CC=C2)=N1	REAL300004556867	0	50	0.0	-51.13	358.69	10.94	-40.19
O=C([O-])C1=CC=CC(C(=O)N2CCC3CCC(C2)[N@H+]3CC2=CC=CC=C2)=N1	REAL300004556867	1	50	0.0	-48.53	368.58	11.15	-37.38
O=C([O-])C1=CC=C(CCC(=O)N2CCC3CCC(C2)[N@@H+]3CC2=CC=CC=C2)C=C1	REAL300004556868	0	57	0.0	-76.50	410.87	13.39	-63.11
O=C([O-])C1=CC=C(CCC(=O)N2CCC3CCC(C2)[N@H+]3CC2=CC=CC=C2)C=C1	REAL300004556868	1	57	0.0	-76.44	419.69	14.06	-62.38
O=C([O-])C1=CC(C(=O)N2CCC3CCC(C2)[N@@H+]3CC2=CC=CC=C2)=CC=N1	REAL300004556869	0	50	0.0	-89.32	354.05	9.65	-79.67
O=C([O-])C1=CC(C(=O)N2CCC3CCC(C2)[N@H+]3CC2=CC=CC=C2)=CC=N1	REAL300004556869	1	50	0.0	-58.75	359.12	9.71	-49.04
O=C([O-])C1=CC=C(C=CC(=O)N2CCC3CCC(C2)[N@@H+]3CC2=CC=CC=C2)C=C1	REAL300004556870	0	55	0.0	-77.00	398.24	13.07	-63.93
O=C([O-])C1=CC=C(C=CC(=O)N2CCC3CCC(C2)[N@H+]3CC2=CC=CC=C2)C=C1	REAL300004556870	1	55	0.0	-74.50	401.59	13.13	-61.37
O=C([O-])C1=CC=C(C(=O)N2CCC3CCC(C2)[N@@H+]3CC2=CC=CC=C2)O1	REAL300004556871	0	48	0.0	-61.23	365.06	10.51	-50.72
O=C([O-])C1=CC=C(C(=O)N2CCC3CCC(C2)[N@H+]3CC2=CC=CC=C2)O1	REAL300004556871	1	48	0.0	-61.09	363.96	10.53	-50.56
O=C([O-])C1=CC=CC=C1CCC(=O)N1CCC2CCC(C1)[N@@H+]2CC1=CC=CC=C1	REAL300004556872	0	57	0.0	-61.55	400.53	13.08	-48.47
O=C([O-])C1=CC=CC=C1CCC(=O)N1CCC2CCC(C1)[N@H+]2CC1=CC=CC=C1	REAL300004556872	1	57	0.0	-59.44	410.80	13.79	-45.65
O=C([O-])C1=CC=CC(CC(=O)N2CCC3CCC(C2)[N@@H+]3CC2=CC=CC=C2)=C1	REAL300004556873	0	54	0.0	-79.34	389.56	12.58	-66.76
O=C([O-])C1=CC=CC(CC(=O)N2CCC3CCC(C2)[N@H+]3CC2=CC=CC=C2)=C1	REAL300004556873	1	54	0.0	-84.83	398.29	13.24	-71.59
O=C([O-])C1(C(=O)N2CCC3CCC(C2)[N@@H+]3CC2=CC=CC=C2)CC1	REAL300004556874	0	48	0.0	-60.56	354.01	10.76	-49.80
O=C([O-])C1(C(=O)N2CCC3CCC(C2)[N@H+]3CC2=CC=CC=C2)CC1	REAL300004556874	1	48	0.0	-63.24	348.87	10.09	-53.15
O=C([O-])C1(C(=O)N2CCC3CCC(C2)[N@@H+]3CC2=CC=CC=C2)CC1	REAL300004556875	0	48	0.0	-60.56	354.01	10.76	-49.80
O=C([O-])C1(C(=O)N2CCC3CCC(C2)[N@H+]3CC2=CC=CC=C2)CC1	REAL300004556875	1	48	0.0	-63.24	348.87	10.09	-53.15
O=C([O-])C1CCCC(C(=O)N2CCC3CCC(C2)[N@@H+]3CC2=CC=CC=C2)C1	REAL300004556876	0	57	0.0	-77.94	405.64	12.54	-65.40
O=C([O-])C1CCCC(C(=O)N2CCC3CCC(C2)[N@H+]3CC2=CC=CC=C2)C1	REAL300004556876	1	57	0.0	-83.72	396.03	11.88	-71.84
O=C([O-])C1=CC=C(C(=O)N2CCC3CCC(C2)[N@@H+]3CC2=CC=CC=C2)C=N1	REAL300004556877	0	50	0.0	-78.81	370.72	9.79	-69.02
O=C([O-])C1=CC=C(C(=O)N2CCC3CCC(C2)[N@H+]3CC2=CC=CC=C2)C=N1	REAL300004556877	1	50	0.0	-78.71	370.22	9.79	-68.92
O=C([O-])C1=CC=C(C(=O)N2CCC3CCC(C2)[N@@H+]3CC2=CC=CC=C2)N=C1	REAL300004556878	0	50	0.0	-60.08	374.20	11.47	-48.61
O=C([O-])C1=CC=C(C(=O)N2CCC3CCC(C2)[N@H+]3CC2=CC=CC=C2)N=C1	REAL300004556878	1	50	0.0	-63.56	375.36	10.89	-52.67
CC(C)(CC(=O)[O-])CC(=O)N1CCC2CCC(C1)[N@@H+]2CC1=CC=CC=C1	REAL300004556879	0	56	0.0	-71.22	373.93	11.33	-59.89
CC(C)(CC(=O)[O-])CC(=O)N1CCC2CCC(C1)[N@H+]2CC1=CC=CC=C1	REAL300004556879	1	56	0.0	-71.92	389.93	11.49	-60.43
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O=C([O-])[C@H]1[C@@H]2CC[C@@H](O2)[C@H]1C(=O)N1CCC2CCC(C1)[N@H+]2CC1=CC=CC=C1	REAL300004556975	1	56	0.0	-72.97	384.35	10.70	-62.27
CC(C)[C@]1(C(=O)N2CCC3CCC(C2)[N@@H+]3CC2=CC=CC=C2)C[C@H]1C(=O)[O-]	REAL300004556976	0	57	0.0	-72.09	393.15	12.60	-59.49
CC(C)[C@]1(C(=O)N2CCC3CCC(C2)[N@H+]3CC2=CC=CC=C2)C[C@H]1C(=O)[O-]	REAL300004556976	1	57	0.0	-62.93	381.50	11.98	-50.95
CC1=CC(C(=O)[O-])=CC=C1CC(=O)N1CCC2CCC(C1)[N@@H+]2CC1=CC=CC=C1	REAL300004556977	0	57	0.0	-86.94	406.17	13.05	-73.89
CC1=CC(C(=O)[O-])=CC=C1CC(=O)N1CCC2CCC(C1)[N@H+]2CC1=CC=CC=C1	REAL300004556977	1	57	0.0	-88.33	422.40	13.28	-75.05
O=C([O-])C1=CSC(CC(=O)N2CCC3CCC(C2)[N@@H+]3CC2=CC=CC=C2)=C1	REAL300004556978	0	51	0.0	-83.09	380.93	11.70	-71.39
O=C([O-])C1=CSC(CC(=O)N2CCC3CCC(C2)[N@H+]3CC2=CC=CC=C2)=C1	REAL300004556978	1	51	0.0	-83.33	389.83	12.39	-70.94
O=C([O-])C1=CC=C(CC(=O)N2CCC3CCC(C2)[N@@H+]3CC2=CC=CC=C2)C=C1F	REAL300004556979	0	54	0.0	-88.25	394.24	12.62	-75.63
O=C([O-])C1=CC=C(CC(=O)N2CCC3CCC(C2)[N@H+]3CC2=CC=CC=C2)C=C1F	REAL300004556979	1	54	0.0	-88.55	402.80	13.27	-75.28
CC1(C)[C@H](C(=O)[O-])[C@@H]1C(=O)N1CCC2CCC(C1)[N@@H+]2CC1=CC=CC=C1	REAL300004556980	0	54	0.0	-57.59	384.74	11.53	-46.06
CC1(C)[C@H](C(=O)[O-])[C@@H]1C(=O)N1CCC2CCC(C1)[N@H+]2CC1=CC=CC=C1	REAL300004556980	1	54	0.0	-71.93	387.00	11.60	-60.33
O=C([O-])C12CCC(C(=O)N3CCC4CCC(C3)[N@@H+]4CC3=CC=CC=C3)(CC1)CC2	REAL300004556981	0	61	0.0	-75.99	390.33	11.93	-64.06
O=C([O-])C12CCC(C(=O)N3CCC4CCC(C3)[N@H+]4CC3=CC=CC=C3)(CC1)CC2	REAL300004556981	1	61	0.0	-74.64	404.07	12.50	-62.14
CCN1C=C(C(C)NC(=O)C[N@@H+]2CCCC(C(=O)[O-])C2)C=N1	REAL300004557025	0	46	0.0	-50.63	359.24	6.84	-43.79
CCN1C=C(C(C)NC(=O)C[N@H+]2CCCC(C(=O)[O-])C2)C=N1	REAL300004557025	1	46	0.0	-51.20	360.43	6.87	-44.33
C[C@@H](NC(=O)C[N@@H+]1CCCC(C(=O)[O-])C1)C1=CC=CC(O)=C1	REAL300004557095	0	44	0.0	-50.55	344.55	5.39	-45.16
C[C@@H](NC(=O)C[N@H+]1CCCC(C(=O)[O-])C1)C1=CC=CC(O)=C1	REAL300004557095	1	44	0.0	-50.88	339.08	5.42	-45.46
O=C([O-])C1CCC[N@@H+](CC(=O)N(CC2=CC=CC=C2)CC(O)C2=CC=CO2)C1	REAL300004557250	0	54	0.0	-47.48	416.86	8.93	-38.55
O=C([O-])C1CCC[N@H+](CC(=O)N(CC2=CC=CC=C2)CC(O)C2=CC=CO2)C1	REAL300004557250	1	54	0.0	-42.95	407.87	9.54	-33.41
CCN(CC1=CC(Br)=CC=C1O)C(=O)C[N@@H+]1CCCC(C(=O)[O-])C1	REAL300004557346	0	47	0.0	-45.82	374.30	8.38	-37.44
CCN(CC1=CC(Br)=CC=C1O)C(=O)C[N@H+]1CCCC(C(=O)[O-])C1	REAL300004557346	1	47	0.0	-48.36	374.34	8.38	-39.98
CN(CC[N@@H+]1CCOC(C)(C)C1)C(=O)C1=CC=C(C(=O)[O-])C=C1	REAL300004557403	1	47	0.0	-74.24	357.17	8.04	-66.20
CN(CC[N@H+]1CCOC(C)(C)C1)C(=O)C1=CC=C(C(=O)[O-])C=C1	REAL300004557403	1	47	0.0	-74.21	356.96	8.05	-66.16
CN(CC[N@@H+]1CCOC(C)(C)C1)C(=O)C1=CC=CC(OCC(=O)[O-])=C1	REAL300004557404	1	51	0.0	-78.62	386.19	8.27	-70.35
CN(CC[N@H+]1CCOC(C)(C)C1)C(=O)C1=CC=CC(OCC(=O)[O-])=C1	REAL300004557404	1	51	0.0	-76.13	388.01	8.31	-67.82
CN(CC[N@@H+]1CCOC(C)(C)C1)C(=O)C1=CC=CC(C(=O)[O-])=C1	REAL300004557405	1	47	0.0	-81.31	355.13	7.99	-73.32
CN(CC[N@H+]1CCOC(C)(C)C1)C(=O)C1=CC=CC(C(=O)[O-])=C1	REAL300004557405	1	47	0.0	-78.04	356.96	8.03	-70.01
CCOC1=CC(C(=O)N(C)CC[N@@H+]2CCOC(C)(C)C2)=CC=C1OCC(=O)[O-]	REAL300004557409	1	58	0.0	-78.98	437.94	8.95	-70.03
CCOC1=CC(C(=O)N(C)CC[N@H+]2CCOC(C)(C)C2)=CC=C1OCC(=O)[O-]	REAL300004557409	1	58	0.0	-79.41	437.97	8.97	-70.44
CN(CC[N@@H+]1CCOC(C)(C)C1)C(=O)CCC1=CC=C(C(=O)[O-])C=C1	REAL300004557410	1	53	0.0	-77.56	405.07	9.89	-67.67
CN(CC[N@H+]1CCOC(C)(C)C1)C(=O)CCC1=CC=C(C(=O)[O-])C=C1	REAL300004557410	1	53	0.0	-77.76	404.80	9.89	-67.87
CN(CC[N@@H+]1CCOC(C)(C)C1)C(=O)C=CC1=CC=C(C(=O)[O-])C=C1	REAL300004557412	1	51	0.0	-76.96	392.70	9.58	-67.38
CN(CC[N@H+]1CCOC(C)(C)C1)C(=O)C=CC1=CC=C(C(=O)[O-])C=C1	REAL300004557412	1	51	0.0	-77.63	392.69	9.59	-68.04
CN(CC[N@@H+]1CCOC(C)(C)C1)C(=O)CCC1=CC=CC=C1C(=O)[O-]	REAL300004557417	1	53	0.0	-68.92	396.42	9.62	-59.30
CN(CC[N@H+]1CCOC(C)(C)C1)C(=O)CCC1=CC=CC=C1C(=O)[O-]	REAL300004557417	1	53	0.0	-69.02	396.20	9.62	-59.40
CC1=CC(C(=O)N(C)CC[N@@H+]2CCOC(C)(C)C2)=CC(C)=C1OCC(=O)[O-]	REAL300004557418	1	57	0.0	-75.91	430.55	9.83	-66.08
CC1=CC(C(=O)N(C)CC[N@H+]2CCOC(C)(C)C2)=CC(C)=C1OCC(=O)[O-]	REAL300004557418	1	57	0.0	-76.27	430.22	9.83	-66.44
CN(CC[N@@H+]1CCOC(C)(C)C1)C(=O)CC1=CC=CC(C(=O)[O-])=C1	REAL300004557419	1	50	0.0	-80.19	383.40	9.08	-71.11
CN(CC[N@H+]1CCOC(C)(C)C1)C(=O)CC1=CC=CC(C(=O)[O-])=C1	REAL300004557419	1	50	0.0	-77.42	383.67	9.08	-68.34
CN(CC[N@@H+]1CCOC(C)(C)C1)C(=O)C1CCCC(C(=O)[O-])C1	REAL300004557420	1	53	0.0	-77.36	381.27	8.39	-68.97
CN(CC[N@H+]1CCOC(C)(C)C1)C(=O)C1CCCC(C(=O)[O-])C1	REAL300004557420	1	53	0.0	-74.94	381.42	8.40	-66.54
CN(CC[N@@H+]1CCOC(C)(C)C1)C(=O)CC(C)(C)CC(=O)[O-]	REAL300004557423	1	52	0.0	-70.45	368.16	7.86	-62.59
CN(CC[N@H+]1CCOC(C)(C)C1)C(=O)CC(C)(C)CC(=O)[O-]	REAL300004557423	1	52	0.0	-70.44	368.16	7.85	-62.59
CN(CC[N@@H+]1CCOC(C)(C)C1)C(=O)[C@H]1CC[C@H](C(=O)[O-])CC1	REAL300004557426	1	53	0.0	-72.73	380.22	8.34	-64.39
CN(CC[N@H+]1CCOC(C)(C)C1)C(=O)[C@H]1CC[C@H](C(=O)[O-])CC1	REAL300004557426	1	53	0.0	-73.40	380.21	8.34	-65.06
CN(CC[N@@H+]1CCOC(C)(C)C1)C(=O)C1CCC(C(=O)[O-])CC1	REAL300004557427	1	53	0.0	-71.14	373.30	8.24	-62.90
CN(CC[N@H+]1CCOC(C)(C)C1)C(=O)C1CCC(C(=O)[O-])CC1	REAL300004557427	1	53	0.0	-73.38	380.21	8.35	-65.03
CN(CC[N@@H+]1CCOC(C)(C)C1)C(=O)CC1=CC=C(C(=O)[O-])C=C1	REAL300004557428	1	50	0.0	-82.41	383.68	9.10	-73.31
CN(CC[N@H+]1CCOC(C)(C)C1)C(=O)CC1=CC=C(C(=O)[O-])C=C1	REAL300004557428	1	50	0.0	-82.08	383.39	9.08	-73.00
CN(CC[N@@H+]1CCOC(C)(C)C1)C(=O)CN1C=C(C(=O)[O-])N=N1	REAL300004557429	1	46	0.0	-81.69	360.55	5.03	-76.66
CN(CC[N@H+]1CCOC(C)(C)C1)C(=O)CN1C=C(C(=O)[O-])N=N1	REAL300004557429	1	46	0.0	-82.33	360.82	5.03	-77.30
CN(CC[N@@H+]1CCOC(C)(C)C1)C(=O)C1=CC(Br)=CC(C(=O)[O-])=C1	REAL300004557431	1	47	0.0	-75.26	376.41	8.62	-66.64
CN(CC[N@H+]1CCOC(C)(C)C1)C(=O)C1=CC(Br)=CC(C(=O)[O-])=C1	REAL300004557431	1	47	0.0	-72.61	378.24	8.62	-63.99
CN(CC[N@@H+]1CCOC(C)(C)C1)C(=O)C1=CC=C(C(=O)[O-])C=C1	REAL300004557432	1	47	0.0	-74.24	357.17	8.04	-66.20
CN(CC[N@H+]1CCOC(C)(C)C1)C(=O)C1=CC=C(C(=O)[O-])C=C1	REAL300004557432	1	47	0.0	-74.21	356.96	8.05	-66.16
CN(CC[N@@H+]1CCOC(C)(C)C1)C(=O)[C@H]1CC[C@@H](C(=O)[O-])C1	REAL300004557433	1	50	0.0	-77.10	364.27	7.83	-69.27
CN(CC[N@H+]1CCOC(C)(C)C1)C(=O)[C@H]1CC[C@@H](C(=O)[O-])C1	REAL300004557433	1	50	0.0	-76.31	364.73	7.85	-68.46
CN(CC[N@@H+]1CCOC(C)(C)C1)C(=O)C1=CC=CC(CC(=O)[O-])=C1	REAL300004557434	1	50	0.0	-76.35	377.30	8.77	-67.58
CN(CC[N@H+]1CCOC(C)(C)C1)C(=O)C1=CC=CC(CC(=O)[O-])=C1	REAL300004557434	1	50	0.0	-75.07	379.12	8.79	-66.28
CN(CC[N@@H+]1CCOC(C)(C)C1)C(=O)C1=CC=CC=C1C1=CC=CC=C1C(=O)[O-]	REAL300004557435	1	57	0.0	-70.25	426.70	12.28	-57.97
CN(CC[N@H+]1CCOC(C)(C)C1)C(=O)C1=CC=CC=C1C1=CC=CC=C1C(=O)[O-]	REAL300004557435	1	57	0.0	-57.24	423.10	11.16	-46.08
CN(CC[N@@H+]1CCOC(C)(C)C1)C(=O)C12CC(C(=O)[O-])(C1)C2	REAL300004557439	1	48	0.0	-71.99	357.15	7.74	-64.25
CN(CC[N@H+]1CCOC(C)(C)C1)C(=O)C12CC(C(=O)[O-])(C1)C2	REAL300004557439	1	48	0.0	-71.71	356.89	7.73	-63.98
CN(CC[N@@H+]1CCOC(C)(C)C1)C(=O)CC1CCC(C(=O)[O-])CC1	REAL300004557440	1	56	0.0	-77.04	403.79	9.36	-67.68
CN(CC[N@H+]1CCOC(C)(C)C1)C(=O)CC1CCC(C(=O)[O-])CC1	REAL300004557440	1	56	0.0	-65.35	395.19	9.08	-56.27
CN(CC[N@@H+]1CCOC(C)(C)C1)C(=O)C12CCC(C(=O)[O-])(CC1)C2	REAL300004557441	1	54	0.0	-79.58	384.31	8.46	-71.12
CN(CC[N@H+]1CCOC(C)(C)C1)C(=O)C12CCC(C(=O)[O-])(CC1)C2	REAL300004557441	1	54	0.0	-80.49	384.15	8.48	-72.01
CN(CC[N@@H+]1CCOC(C)(C)C1)C(=O)C12CCC(C(=O)[O-])(CC1)CC2	REAL300004557442	1	57	0.0	-76.70	393.31	8.77	-67.93
CN(CC[N@H+]1CCOC(C)(C)C1)C(=O)C12CCC(C(=O)[O-])(CC1)CC2	REAL300004557442	1	57	0.0	-76.05	393.30	8.75	-67.30
CN(CC[N@@H+]1CCOC(C)(C)C1)C(=O)CC(C)(C)CC(=O)[O-]	REAL300004557443	1	52	0.0	-70.45	368.16	7.86	-62.59
CN(CC[N@H+]1CCOC(C)(C)C1)C(=O)CC(C)(C)CC(=O)[O-]	REAL300004557443	1	52	0.0	-70.44	368.16	7.85	-62.59
CC(CC(=O)[O-])CC(=O)N(C)CC[N@@H+]1CCOC(C)(C)C1	REAL300004557444	1	49	0.0	-72.07	358.42	7.48	-64.59
CC(CC(=O)[O-])CC(=O)N(C)CC[N@H+]1CCOC(C)(C)C1	REAL300004557444	1	49	0.0	-71.47	358.40	7.47	-64.00
CN(CC[N@@H+]1CCOC(C)(C)C1)C(=O)C1(C(=O)[O-])CCCC1	REAL300004557448	1	50	0.0	-58.32	354.55	7.53	-50.79
CN(CC[N@H+]1CCOC(C)(C)C1)C(=O)C1(C(=O)[O-])CCCC1	REAL300004557448	1	50	0.0	-56.57	353.82	7.58	-48.99
CN(CC[N@@H+]1CCOC(C)(C)C1)C(=O)CC1CCCC2=CC=C(C(=O)[O-])C=C21	REAL300004557449	1	60	0.0	-70.15	437.43	11.32	-58.83
CN(CC[N@H+]1CCOC(C)(C)C1)C(=O)CC1CCCC2=CC=C(C(=O)[O-])C=C21	REAL300004557449	1	60	0.0	-73.97	437.73	11.30	-62.67
CN(CC[N@@H+]1CCOC(C)(C)C1)C(=O)CN1C=C(C(=O)[O-])C=N1	REAL300004557452	1	47	0.0	-78.16	365.48	6.50	-71.66
CN(CC[N@H+]1CCOC(C)(C)C1)C(=O)CN1C=C(C(=O)[O-])C=N1	REAL300004557452	1	47	0.0	-78.35	365.74	6.50	-71.85
CN(CC[N@@H+]1CCOC(C)(C)C1)C(=O)C1(C(=O)[O-])CC2(CCC2)C1	REAL300004557454	1	54	0.0	-54.70	382.75	8.68	-46.02
CN(CC[N@H+]1CCOC(C)(C)C1)C(=O)C1(C(=O)[O-])CC2(CCC2)C1	REAL300004557454	1	54	0.0	-48.43	382.48	8.66	-39.77
CN(CC[N@@H+]1CCOC(C)(C)C1)C(=O)C1=CC=C(OCC(=O)[O-])C=C1	REAL300004557455	1	51	0.0	-73.47	388.17	8.32	-65.15
CN(CC[N@H+]1CCOC(C)(C)C1)C(=O)C1=CC=C(OCC(=O)[O-])C=C1	REAL300004557455	1	51	0.0	-73.37	387.96	8.31	-65.06
CN(CC[N@@H+]1CCOC(C)(C)C1)C(=O)C1CC(C(=O)[O-])=NN1C1=CC=CC=C1	REAL300004557456	1	56	0.0	-76.24	425.10	8.84	-67.40
CN(CC[N@H+]1CCOC(C)(C)C1)C(=O)C1CC(C(=O)[O-])=NN1C1=CC=CC=C1	REAL300004557456	1	56	0.0	-78.54	426.06	8.89	-69.65
CN(CC[N@@H+]1CCOC(C)(C)C1)C(=O)CCSCC(=O)[O-]	REAL300004557457	1	47	0.0	-69.46	368.84	7.59	-61.87
CN(CC[N@H+]1CCOC(C)(C)C1)C(=O)CCSCC(=O)[O-]	REAL300004557457	1	47	0.0	-70.27	368.84	7.61	-62.66
CN(CC[N@@H+]1CCOC(C)(C)C1)C(=O)C(C)(C)CCC(=O)[O-]	REAL300004557461	1	52	0.0	-74.92	368.59	7.46	-67.46
CN(CC[N@H+]1CCOC(C)(C)C1)C(=O)C(C)(C)CCC(=O)[O-]	REAL300004557461	1	52	0.0	-76.07	368.60	7.48	-68.59
CN(CC[N@@H+]1CCOC(C)(C)C1)C(=O)C1=CC=C(CC(=O)[O-])C=C1	REAL300004557462	1	50	0.0	-71.42	379.10	8.80	-62.62
CN(CC[N@H+]1CCOC(C)(C)C1)C(=O)C1=CC=C(CC(=O)[O-])C=C1	REAL300004557462	1	50	0.0	-68.09	379.10	8.81	-59.28
CN(CC[N@@H+]1CCOC(C)(C)C1)C(=O)C1=CC=C(C=CC(=O)[O-])C=C1	REAL300004557463	1	51	0.0	-77.63	389.26	9.34	-68.29
CN(CC[N@H+]1CCOC(C)(C)C1)C(=O)C1=CC=C(C=CC(=O)[O-])C=C1	REAL300004557463	1	51	0.0	-75.87	389.06	9.34	-66.53
CN(CC[N@@H+]1CCOC(C)(C)C1)C(=O)C=CC1=CC(C(=O)[O-])=CO1	REAL300004557464	1	48	0.0	-73.68	377.21	7.83	-65.85
CN(CC[N@H+]1CCOC(C)(C)C1)C(=O)C=CC1=CC(C(=O)[O-])=CO1	REAL300004557464	1	48	0.0	-72.93	377.21	7.82	-65.11
CN(CC[N@@H+]1CCOC(C)(C)C1)C(=O)C1=CC=CC=C1CCC(=O)[O-]	REAL300004557465	1	53	0.0	-65.26	395.80	9.53	-55.73
CN(CC[N@H+]1CCOC(C)(C)C1)C(=O)C1=CC=CC=C1CCC(=O)[O-]	REAL300004557465	1	53	0.0	-68.96	394.88	9.53	-59.43
CN(CC[N@@H+]1CCOC(C)(C)C1)C(=O)COCC1=C(C(=O)[O-])N=CO1	REAL300004557466	1	50	0.0	-80.59	391.77	4.17	-76.42
CN(CC[N@H+]1CCOC(C)(C)C1)C(=O)COCC1=C(C(=O)[O-])N=CO1	REAL300004557466	1	50	0.0	-81.52	391.79	4.18	-77.34
CN(CC[N@@H+]1CCOC(C)(C)C1)C(=O)C=CC1=CC=C(C(=O)[O-])O1	REAL300004557467	1	48	0.0	-70.76	378.78	8.20	-62.56
CN(CC[N@H+]1CCOC(C)(C)C1)C(=O)C=CC1=CC=C(C(=O)[O-])O1	REAL300004557467	1	48	0.0	-70.32	378.78	8.18	-62.14
CN(CC[N@@H+]1CCOC(C)(C)C1)C(=O)[C@H]1CC[C@@H](C(=O)[O-])C1	REAL300004557468	1	50	0.0	-77.10	364.27	7.83	-69.27
CN(CC[N@H+]1CCOC(C)(C)C1)C(=O)[C@H]1CC[C@@H](C(=O)[O-])C1	REAL300004557468	1	50	0.0	-76.31	364.73	7.85	-68.46
CC1=CC=C(C(=O)N(C)CC[N@@H+]2CCOC(C)(C)C2)C=C1C(=O)[O-]	REAL300004557469	1	50	0.0	-77.78	376.68	8.64	-69.14
CC1=CC=C(C(=O)N(C)CC[N@H+]2CCOC(C)(C)C2)C=C1C(=O)[O-]	REAL300004557469	1	50	0.0	-76.30	373.67	8.57	-67.73
CN(CC[N@@H+]1CCOC(C)(C)C1)C(=O)CN1C=CC(C(=O)[O-])=N1	REAL300004557472	1	47	0.0	-84.89	365.08	6.52	-78.37
CN(CC[N@H+]1CCOC(C)(C)C1)C(=O)CN1C=CC(C(=O)[O-])=N1	REAL300004557472	1	47	0.0	-86.66	364.81	6.52	-80.14
CN(CC[N@@H+]1CCOC(C)(C)C1)C(=O)CCCN1C=CC(C(=O)[O-])=N1	REAL300004557473	1	53	0.0	-90.15	408.71	7.96	-82.19
CN(CC[N@H+]1CCOC(C)(C)C1)C(=O)CCCN1C=CC(C(=O)[O-])=N1	REAL300004557473	1	53	0.0	-88.16	408.43	7.94	-80.22
CN(CC[N@@H+]1CCOC(C)(C)C1)C(=O)CC[C@@H]1C[C@H](C(=O)[O-])CO1	REAL300004557475	1	54	0.0	-72.71	401.80	7.21	-65.50
CN(CC[N@H+]1CCOC(C)(C)C1)C(=O)CC[C@@H]1C[C@H](C(=O)[O-])CO1	REAL300004557475	1	54	0.0	-70.96	401.54	7.18	-63.78
CN(CC[N@@H+]1CCOC(C)(C)C1)C(=O)[C@@H]1C2C=CC(CC2)[C@@H]1C(=O)[O-]	REAL300004557477	1	55	0.0	-52.38	379.71	9.77	-42.61
CN(CC[N@H+]1CCOC(C)(C)C1)C(=O)[C@@H]1C2C=CC(CC2)[C@@H]1C(=O)[O-]	REAL300004557477	1	55	0.0	-49.76	387.57	9.69	-40.07
CC(C)C(C(=O)[O-])C(=O)N(C)CC[N@@H+]1CCOC(C)(C)C1	REAL300004557478	1	49	0.0	-56.05	356.88	7.09	-48.96
CC(C)C(C(=O)[O-])C(=O)N(C)CC[N@H+]1CCOC(C)(C)C1	REAL300004557478	1	49	0.0	-58.35	355.84	7.25	-51.10
CN(CC[N@@H+]1CCOC(C)(C)C1)C(=O)[C@H]1CCCC[C@H]1C(=O)[O-]	REAL300004557479	1	53	0.0	-65.89	367.47	8.85	-57.04
CN(CC[N@H+]1CCOC(C)(C)C1)C(=O)[C@H]1CCCC[C@H]1C(=O)[O-]	REAL300004557479	1	53	0.0	-70.91	367.20	8.85	-62.06
CN(CCN1CCOC(C)(C)C1)C(=O)C[N@@H+]1CCCC(C(=O)[O-])C1	REAL300004557480	0	55	0.0	-48.82	393.89	6.63	-42.19
CN(CCN1CCOC(C)(C)C1)C(=O)C[N@H+]1CCCC(C(=O)[O-])C1	REAL300004557480	1	55	0.0	-48.98	399.21	6.47	-42.51
CN(CC[N@@H+]1CCOC(C)(C)C1)C(=O)C1(C(=O)[O-])CC1C1=CC=CC=C1	REAL300004557481	1	54	0.0	-57.36	403.42	9.91	-47.45
CN(CC[N@H+]1CCOC(C)(C)C1)C(=O)C1(C(=O)[O-])CC1C1=CC=CC=C1	REAL300004557481	1	54	0.0	-63.67	401.46	10.00	-53.67
CN(CC[N@@H+]1CCOC(C)(C)C1)C(=O)CN1C=C(C(=O)[O-])C2=CC=CC=C21	REAL300004557483	1	54	0.0	-87.59	417.02	10.49	-77.10
CN(CC[N@H+]1CCOC(C)(C)C1)C(=O)CN1C=C(C(=O)[O-])C2=CC=CC=C21	REAL300004557483	1	54	0.0	-89.17	417.03	10.50	-78.67
CN(CC[N@@H+]1CCOC(C)(C)C1)C(=O)C1CC2(CC2C(=O)[O-])C1	REAL300004557484	1	51	0.0	-70.36	378.38	8.67	-61.69
CN(CC[N@H+]1CCOC(C)(C)C1)C(=O)C1CC2(CC2C(=O)[O-])C1	REAL300004557484	1	51	0.0	-73.51	378.64	8.67	-64.84
CC(C)[C@@]1(C(=O)[O-])C[C@@H]1C(=O)N(C)CC[N@@H+]1CCOC(C)(C)C1	REAL300004557485	1	53	0.0	-71.52	388.40	9.23	-62.29
CC(C)[C@@]1(C(=O)[O-])C[C@@H]1C(=O)N(C)CC[N@H+]1CCOC(C)(C)C1	REAL300004557485	1	53	0.0	-63.39	391.55	8.62	-54.77
CC1=CC=C(C(=O)[O-])C=C1C(=O)N(C)CC[N@@H+]1CCOC(C)(C)C1	REAL300004557486	1	50	0.0	-69.89	376.36	8.68	-61.21
CC1=CC=C(C(=O)[O-])C=C1C(=O)N(C)CC[N@H+]1CCOC(C)(C)C1	REAL300004557486	1	50	0.0	-69.31	376.23	8.63	-60.68
CN(CC[N@@H+]1CCOC(C)(C)C1)C(=O)C1CC(C)(C(=O)[O-])C1	REAL300004557487	1	50	0.0	-64.20	366.30	7.73	-56.47
CN(CC[N@H+]1CCOC(C)(C)C1)C(=O)C1CC(C)(C(=O)[O-])C1	REAL300004557487	1	50	0.0	-72.46	367.75	7.77	-64.69
CCCC(C(=O)[O-])C(=O)N(C)CC[N@@H+]1CCOC(C)(C)C1	REAL300004557491	1	49	0.0	-59.12	364.13	7.50	-51.62
CCCC(C(=O)[O-])C(=O)N(C)CC[N@H+]1CCOC(C)(C)C1	REAL300004557491	1	49	0.0	-47.90	355.52	7.40	-40.50
CC1=CC(C(=O)[O-])=CC=C1C(=O)N(C)CC[N@@H+]1CCOC(C)(C)C1	REAL300004557492	1	50	0.0	-74.27	376.41	8.65	-65.62
CC1=CC(C(=O)[O-])=CC=C1C(=O)N(C)CC[N@H+]1CCOC(C)(C)C1	REAL300004557492	1	50	0.0	-74.47	376.19	8.70	-65.77
CN(CC[N@@H+]1CCOC(C)(C)C1)C(=O)C1CC2(CC(C(=O)[O-])C2)C1	REAL300004557494	1	54	0.0	-72.54	398.20	9.19	-63.35
CN(CC[N@H+]1CCOC(C)(C)C1)C(=O)C1CC2(CC(C(=O)[O-])C2)C1	REAL300004557494	1	54	0.0	-73.81	397.82	9.19	-64.62
CN(CC[N@@H+]1CCOC(C)(C)C1)C(=O)C1=CC=C(C(=O)[O-])N1C	REAL300004557496	1	48	0.0	-75.58	356.53	7.29	-68.29
CN(CC[N@H+]1CCOC(C)(C)C1)C(=O)C1=CC=C(C(=O)[O-])N1C	REAL300004557496	1	48	0.0	-74.02	356.60	7.27	-66.75
CN(CC[N@@H+]1CCOC(C)(C)C1)C(=O)C1(C(=O)[O-])CC=CC1	REAL300004557497	1	48	0.0	-50.56	346.67	7.30	-43.26
CN(CC[N@H+]1CCOC(C)(C)C1)C(=O)C1(C(=O)[O-])CC=CC1	REAL300004557497	1	48	0.0	-53.66	348.01	7.38	-46.28
CN(CC[N@@H+]1CCOC(C)(C)C1)C(=O)C1=CC=C(CCC(=O)[O-])C=C1	REAL300004557498	1	53	0.0	-72.51	399.36	9.59	-62.92
CN(CC[N@H+]1CCOC(C)(C)C1)C(=O)C1=CC=C(CCC(=O)[O-])C=C1	REAL300004557498	1	53	0.0	-72.15	400.50	9.61	-62.54
CN(CC[N@@H+]1CCOC(C)(C)C1)C(=O)CC1(CC(=O)[O-])CC1	REAL300004557500	1	50	0.0	-61.27	372.05	8.13	-53.14
CN(CC[N@H+]1CCOC(C)(C)C1)C(=O)CC1(CC(=O)[O-])CC1	REAL300004557500	1	50	0.0	-64.73	371.78	8.12	-56.61
CN(CC[N@@H+]1CCOC(C)(C)C1)C(=O)C1CC2(C1)C(C(=O)[O-])C2(F)F	REAL300004557501	1	51	0.0	-55.69	391.71	8.82	-46.87
CN(CC[N@H+]1CCOC(C)(C)C1)C(=O)C1CC2(C1)C(C(=O)[O-])C2(F)F	REAL300004557501	1	51	0.0	-65.40	392.23	8.87	-56.53
CN(CC[N@@H+]1CCOC(C)(C)C1)C(=O)CCC1=CC=CN=C1C(=O)[O-]	REAL300004557508	1	52	0.0	-67.75	392.56	7.86	-59.89
CN(CC[N@H+]1CCOC(C)(C)C1)C(=O)CCC1=CC=CN=C1C(=O)[O-]	REAL300004557508	1	52	0.0	-74.21	392.40	7.86	-66.35
CN(CC[N@@H+]1CCOC(C)(C)C1)C(=O)/C=C/C1=CC=C(C(=O)[O-])C=C1	REAL300004557510	1	51	0.0	-76.97	392.70	9.58	-67.39
CN(CC[N@H+]1CCOC(C)(C)C1)C(=O)/C=C/C1=CC=C(C(=O)[O-])C=C1	REAL300004557510	1	51	0.0	-77.59	392.69	9.60	-67.99
CN(CC[N@@H+]1CCOC(C)(C)C1)C(=O)C1(C(=O)[O-])CC2(CCC2)C1	REAL300004557511	1	54	0.0	-54.70	382.75	8.68	-46.02
CN(CC[N@H+]1CCOC(C)(C)C1)C(=O)C1(C(=O)[O-])CC2(CCC2)C1	REAL300004557511	1	54	0.0	-48.43	382.48	8.66	-39.77
CN(CC[N@@H+]1CCOC(C)(C)C1)C(=O)C1=CC2=C(C=C(C(=O)[O-])S2)N1	REAL300004557514	1	48	0.0	-77.11	379.83	7.80	-69.31
CN(CC[N@H+]1CCOC(C)(C)C1)C(=O)C1=CC2=C(C=C(C(=O)[O-])S2)N1	REAL300004557514	1	48	0.0	-77.04	380.01	7.78	-69.26
CC1=C(C(=O)[O-])C=CC=C1C(=O)N(C)CC[N@@H+]1CCOC(C)(C)C1	REAL300004557516	1	50	0.0	-74.41	371.22	8.55	-65.86
CC1=C(C(=O)[O-])C=CC=C1C(=O)N(C)CC[N@H+]1CCOC(C)(C)C1	REAL300004557516	1	50	0.0	-74.91	371.44	8.60	-66.31
CN(CC[N@@H+]1CCOC(C)(C)C1)C(=O)C=CC1=CC=C(C(=O)[O-])N=C1	REAL300004557517	1	50	0.0	-78.62	388.47	7.80	-70.82
CN(CC[N@H+]1CCOC(C)(C)C1)C(=O)C=CC1=CC=C(C(=O)[O-])N=C1	REAL300004557517	1	50	0.0	-79.10	388.47	7.81	-71.29
C=C1CCC1(C(=O)[O-])C(=O)N(C)CC[N@@H+]1CCOC(C)(C)C1	REAL300004557518	1	48	0.0	-49.84	349.30	7.31	-42.53
C=C1CCC1(C(=O)[O-])C(=O)N(C)CC[N@H+]1CCOC(C)(C)C1	REAL300004557518	1	48	0.0	-56.74	356.23	7.51	-49.23
CN(CC[N@@H+]1CCOC(C)(C)C1)C(=O)[C@@H]1[C@H]2CC[C@H](O2)[C@@H]1C(=O)[O-]	REAL300004557520	1	52	0.0	-53.89	376.98	7.16	-46.73
CN(CC[N@H+]1CCOC(C)(C)C1)C(=O)[C@@H]1[C@H]2CC[C@H](O2)[C@@H]1C(=O)[O-]	REAL300004557520	1	52	0.0	-54.46	376.27	6.83	-47.63
CN(CC[N@@H+]1CCOC(C)(C)C1)C(=O)C1=CC=CC2=C(C(=O)[O-])C=CC=C12	REAL300004557521	1	53	0.0	-78.29	396.48	10.09	-68.20
CN(CC[N@H+]1CCOC(C)(C)C1)C(=O)C1=CC=CC2=C(C(=O)[O-])C=CC=C12	REAL300004557521	1	53	0.0	-78.83	397.26	10.12	-68.71
CC(C)[C@]1(C(=O)N(C)CC[N@@H+]2CCOC(C)(C)C2)C[C@H]1C(=O)[O-]	REAL300004557522	1	53	0.0	-56.44	382.55	8.11	-48.33
CC(C)[C@]1(C(=O)N(C)CC[N@H+]2CCOC(C)(C)C2)C[C@H]1C(=O)[O-]	REAL300004557522	1	53	0.0	-50.01	381.65	8.01	-42.00
CC1=CC(C(=O)[O-])=CC=C1CC(=O)N(C)CC[N@@H+]1CCOC(C)(C)C1	REAL300004557523	1	53	0.0	-84.35	400.38	9.58	-74.77
CC1=CC(C(=O)[O-])=CC=C1CC(=O)N(C)CC[N@H+]1CCOC(C)(C)C1	REAL300004557523	1	53	0.0	-84.05	400.79	9.60	-74.45
CN(CC[N@@H+]1CCOC(C)(C)C1)C(=O)CC1=CC(C(=O)[O-])=CS1	REAL300004557524	1	47	0.0	-79.35	375.21	8.22	-71.13
CN(CC[N@H+]1CCOC(C)(C)C1)C(=O)CC1=CC(C(=O)[O-])=CS1	REAL300004557524	1	47	0.0	-76.15	375.22	8.22	-67.93
CN(CC[N@@H+]1CCOC(C)(C)C1)C(=O)CC1=CC=C(C(=O)[O-])C(F)=C1	REAL300004557525	1	50	0.0	-83.65	387.94	9.11	-74.54
CN(CC[N@H+]1CCOC(C)(C)C1)C(=O)CC1=CC=C(C(=O)[O-])C(F)=C1	REAL300004557525	1	50	0.0	-84.55	388.22	9.12	-75.43
CN(CC[N@@H+]1CCOC(C)(C)C1)C(=O)[C@H]1[C@@H](C(=O)[O-])C1(C)C	REAL300004557526	1	50	0.0	-54.21	365.59	7.91	-46.30
CN(CC[N@H+]1CCOC(C)(C)C1)C(=O)[C@H]1[C@@H](C(=O)[O-])C1(C)C	REAL300004557526	1	50	0.0	-45.22	360.97	7.80	-37.42
CN(CC[N@@H+]1CCOC(C)(C)C1)C(=O)C12CCC(C(=O)[O-])(CC1)CC2	REAL300004557528	1	57	0.0	-76.70	393.31	8.77	-67.93
CN(CC[N@H+]1CCOC(C)(C)C1)C(=O)C12CCC(C(=O)[O-])(CC1)CC2	REAL300004557528	1	57	0.0	-76.05	393.30	8.75	-67.30
CCC(NC(=O)C[N@@H+]1CCCC(C(=O)[O-])C1)C(O)C1=CC=CC=C1F	REAL300004557595	0	50	0.0	-47.25	371.41	6.16	-41.09
CCC(NC(=O)C[N@H+]1CCCC(C(=O)[O-])C1)C(O)C1=CC=CC=C1F	REAL300004557595	1	50	0.0	-50.35	372.14	6.60	-43.75
CCC(NC(=O)C[N@@H+]1CCCC(C(=O)[O-])C1)C(O)C1=C(F)C=CC=C1F	REAL300004557703	0	50	0.0	-47.50	380.91	6.59	-40.91
CCC(NC(=O)C[N@H+]1CCCC(C(=O)[O-])C1)C(O)C1=C(F)C=CC=C1F	REAL300004557703	1	50	0.0	-48.40	387.04	6.83	-41.57
CC(C)[NH+]1CCN(C2CCN(C(=O)C3=CC=C(C(=O)[O-])C=C3)C2)CC1	REAL300004557741	0	52	0.0	-74.88	379.04	7.61	-67.27
CC(C)[NH+]1CCN(C2CCN(C(=O)C3=CC=CC(OCC(=O)[O-])=C3)C2)CC1	REAL300004557742	0	56	0.0	-81.60	410.13	7.85	-73.75
CC(C)[NH+]1CCN(C2CCN(C(=O)C3=CC=CC(C(=O)[O-])=C3)C2)CC1	REAL300004557743	0	52	0.0	-85.30	379.09	7.59	-77.71
CC(C)[NH+]1CCN(C2CCN(C(=O)C3=CC=C(C(=O)[O-])S3)C2)CC1	REAL300004557744	0	49	0.0	-70.57	373.63	6.93	-63.64
CC(C)[NH+]1CCN(C2CCN(C(=O)C3=CC=CC(C(=O)[O-])=N3)C2)CC1	REAL300004557745	0	51	0.0	-66.71	379.70	6.74	-59.97
CC(C)[NH+]1CCN(C2CCN(C(=O)CCC3=CC=C(C(=O)[O-])C=C3)C2)CC1	REAL300004557746	0	58	0.0	-77.54	431.28	9.61	-67.93
CC(C)[NH+]1CCN(C2CCN(C(=O)C3=CC=NC(C(=O)[O-])=C3)C2)CC1	REAL300004557747	0	51	0.0	-86.51	375.14	5.87	-80.64
CC(C)[NH+]1CCN(C2CCN(C(=O)C=CC3=CC=C(C(=O)[O-])C=C3)C2)CC1	REAL300004557748	0	56	0.0	-76.93	418.98	9.25	-67.68
CC(C)[NH+]1CCN(C2CCN(C(=O)C3=CC(C(=O)[O-])=CC([N+](=O)[O-])=C3)C2)CC1	REAL300004557749	0	54	0.0	-62.43	407.22	8.25	-54.18
CC(C)[NH+]1CCN(C2CCN(C(=O)C3=CC(C(=O)[O-])=CC([N+](=O)[O-])=C3)C2)CC1	REAL300004557750	0	54	0.0	-62.43	407.22	8.25	-54.18
CC(C)[NH+]1CCN(C2CCN(C(=O)C3=CC=C(C(=O)[O-])O3)C2)CC1	REAL300004557751	0	49	0.0	-66.04	368.66	6.46	-59.58
CC(C)[NH+]1CCN(C2CCN(C(=O)CCC3=CC=CC=C3C(=O)[O-])C2)CC1	REAL300004557752	0	58	0.0	-74.43	426.34	9.55	-64.88
CC(C)[NH+]1CCN(C2CCN(C(=O)CC3=CC=CC(C(=O)[O-])=C3)C2)CC1	REAL300004557753	0	55	0.0	-81.72	409.89	8.80	-72.92
CC(C)[NH+]1CCN(C2CCN(C(=O)C3(C(=O)[O-])CC3)C2)CC1	REAL300004557754	0	49	0.0	-67.41	362.69	6.57	-60.84
CC(C)[NH+]1CCN(C2CCN(C(=O)C3(C(=O)[O-])CC3)C2)CC1	REAL300004557755	0	49	0.0	-67.41	362.69	6.57	-60.84
CC(C)[NH+]1CCN(C2CCN(C(=O)C3CCCC(C(=O)[O-])C3)C2)CC1	REAL300004557756	0	58	0.0	-75.85	405.02	8.40	-67.45
CC(C)[NH+]1CCN(C2CCN(C(=O)C3=CC=C(C(=O)[O-])N=C3)C2)CC1	REAL300004557757	0	51	0.0	-78.30	374.90	5.84	-72.46
CC(C)[NH+]1CCN(C2CCN(C(=O)C3=CC=C(C(=O)[O-])C=N3)C2)CC1	REAL300004557758	0	51	0.0	-66.52	378.96	6.75	-59.77
CC(C)[NH+]1CCN(C2CCN(C(=O)CC(C)(C)CC(=O)[O-])C2)CC1	REAL300004557759	0	57	0.0	-72.72	394.43	7.56	-65.16
CC(C)[NH+]1CCN(C2CCN(C(=O)C3=CC=C(C(=O)[O-])C=C3F)C2)CC1	REAL300004557760	0	52	0.0	-72.14	388.83	7.80	-64.34
CC(C)[NH+]1CCN(C2CCN(C(=O)C3=CN=C(C(=O)[O-])C=N3)C2)CC1	REAL300004557761	0	50	0.0	-68.71	374.59	4.90	-63.81
CC(C)[NH+]1CCN(C2CCN(C(=O)[C@H]3CC[C@H](C(=O)[O-])CC3)C2)CC1	REAL300004557762	0	58	0.0	-71.83	409.16	8.17	-63.66
CC(C)[NH+]1CCN(C2CCN(C(=O)C3CCC(C(=O)[O-])CC3)C2)CC1	REAL300004557763	0	58	0.0	-80.74	400.41	7.94	-72.80
CC(C)[NH+]1CCN(C2CCN(C(=O)CC3=CC=C(C(=O)[O-])C=C3)C2)CC1	REAL300004557764	0	55	0.0	-82.38	413.86	9.02	-73.36
CC(C)[NH+]1CCN(C2CCN(C(=O)CN3C=C(C(=O)[O-])N=N3)C2)CC1	REAL300004557765	0	51	0.0	-85.09	387.02	4.76	-80.33
CC1=NC(C(=O)N2CCC(N3CC[NH+](C(C)C)CC3)C2)=CC=C1C(=O)[O-]	REAL300004557766	0	54	0.0	-66.81	395.23	7.25	-59.56
CC(C)[NH+]1CCN(C2CCN(C(=O)C3=CC=C(C(=O)[O-])C=C3)C2)CC1	REAL300004557767	0	52	0.0	-74.88	379.04	7.61	-67.27
CC(C)[NH+]1CCN(C2CCN(C(=O)[C@H]3CC[C@@H](C(=O)[O-])C3)C2)CC1	REAL300004557768	0	55	0.0	-79.48	393.80	7.74	-71.74
CC(C)[NH+]1CCN(C2CCN(C(=O)C3=CC=CC(CC(=O)[O-])=C3)C2)CC1	REAL300004557769	0	55	0.0	-79.43	401.23	8.36	-71.07
CC(C)[NH+]1CCN(C2CCN(C(=O)C3=C(CC(=O)[O-])OC=C3)C2)CC1	REAL300004557770	0	52	0.0	-79.75	381.32	6.65	-73.10
CC1=COC(CC(=O)[O-])=C1C(=O)N1CCC(N2CC[NH+](C(C)C)CC2)C1	REAL300004557771	0	55	0.0	-80.13	414.54	7.63	-72.50
CC(C)[NH+]1CCN(C2CCN(C(=O)C3=CC(C(=O)[O-])=CC=N3)C2)CC1	REAL300004557772	0	51	0.0	-74.98	379.16	6.77	-68.21
CC(C)[NH+]1CCN(C2CCN(C(=O)C34CC(C(=O)[O-])(C3)C4)C2)CC1	REAL300004557773	0	53	0.0	-72.28	384.26	7.49	-64.79
CC(C)[NH+]1CCN(C2CCN(C(=O)C3(C(=O)[O-])CCC3)C2)CC1	REAL300004557774	0	52	0.0	-69.93	368.23	6.62	-63.31
CC(C)[NH+]1CCN(C2CCN(C(=O)C(C)(C)C(=O)[O-])C2)CC1	REAL300004557775	0	51	0.0	-65.46	357.59	5.99	-59.47
CC(C)[NH+]1CCN(C2CCN(C(=O)CC3CCC(C(=O)[O-])CC3)C2)CC1	REAL300004557776	0	61	0.0	-73.14	422.86	8.87	-64.27
CC(C)[NH+]1CCN(C2CCN(C(=O)C34CCC(C(=O)[O-])(CC3)C4)C2)CC1	REAL300004557777	0	59	0.0	-80.96	410.34	8.16	-72.80
CC(C)[NH+]1CCN(C2CCN(C(=O)C34CCC(C(=O)[O-])(CC3)CC4)C2)CC1	REAL300004557778	0	62	0.0	-74.06	422.04	8.64	-65.42
CC(C)[NH+]1CCN(C2CCN(C(=O)CC(C)(C)CC(=O)[O-])C2)CC1	REAL300004557779	0	57	0.0	-72.72	394.43	7.56	-65.16
CC(C)[NH+]1CCN(C2CCN(C(=O)CCCC(=O)[O-])C2)CC1	REAL300004557780	0	51	0.0	-76.60	372.07	6.73	-69.87
CC(CC(=O)[O-])CC(=O)N1CCC(N2CC[NH+](C(C)C)CC2)C1	REAL300004557781	0	54	0.0	-75.25	384.63	7.18	-68.07
CC(C)[NH+]1CCN(C2CCN(C(=O)C3=CC=NC4=C(C(=O)[O-])C=NN43)C2)CC1	REAL300004557782	0	54	0.0	-87.77	413.37	6.83	-80.94
CC(C)[NH+]1CCN(C2CCN(C(=O)C3=C(CC(=O)[O-])C4=CC=CC=C4N3)C2)CC1	REAL300004557783	0	59	0.0	-84.68	431.93	8.91	-75.77
CC(C)[NH+]1CCN(C2CCN(C(=O)C3=NOC(C(=O)[O-])=C3)C2)CC1	REAL300004557784	0	48	0.0	-65.47	363.18	5.81	-59.66
CC(C)[NH+]1CCN(C2CCN(C(=O)C3(C(=O)[O-])CCCC3)C2)CC1	REAL300004557785	0	55	0.0	-62.32	383.22	7.38	-54.94
CC1=C(C(=O)N2CCC(N3CC[NH+](C(C)C)CC3)C2)C=C(C(=O)[O-])O1	REAL300004557786	0	52	0.0	-69.50	382.15	6.87	-62.63
CC1=C(C(=O)[O-])OC(C(=O)N2CCC(N3CC[NH+](C(C)C)CC3)C2)=C1	REAL300004557787	0	52	0.0	-66.54	386.60	7.04	-59.50
CC(C)[NH+]1CCN(C2CCN(C(=O)CN3C=C(C(=O)[O-])C=N3)C2)CC1	REAL300004557788	0	52	0.0	-81.69	391.93	6.25	-75.44
CC(C)[NH+]1CCN(C2CCN(C(=O)C3=CC=C(C=CC(=O)[O-])O3)C2)CC1	REAL300004557789	0	53	0.0	-67.99	401.82	7.68	-60.31
CC(C)[NH+]1CCN(C2CCN(C(=O)C3(C(=O)[O-])CC4(CCC4)C3)C2)CC1	REAL300004557790	0	59	0.0	-67.85	416.80	8.55	-59.30
CC(C)[NH+]1CCN(C2CCN(C(=O)C3=CC=C(OCC(=O)[O-])C=C3)C2)CC1	REAL300004557791	0	56	0.0	-74.43	410.19	7.91	-66.52
CC(C)[NH+]1CCN(C2CCN(C(=O)CCSCC(=O)[O-])C2)CC1	REAL300004557792	0	52	0.0	-71.33	395.10	7.32	-64.01
CC(C)[NH+]1CCN(C2CCN(C(=O)C3=CC=C(C(=O)[O-])C=N3)C2)CC1	REAL300004557793	0	51	0.0	-66.52	378.96	6.75	-59.77
CC(C)[NH+]1CCN(C2CCN(C(=O)COCC(=O)[O-])C2)CC1	REAL300004557794	0	49	0.0	-79.58	364.15	6.00	-73.58
CC(C)[NH+]1CCN(C2CCN(C(=O)C3=CC(C(=O)[O-])=NN3C)C2)CC1	REAL300004557795	0	52	0.0	-73.79	381.60	5.43	-68.36
CC(C)[NH+]1CCN(C2CCN(C(=O)[C@H]3C[C@@H](C)[C@H](C(=O)[O-])O3)C2)CC1	REAL300004557796	0	56	0.0	-80.26	403.45	7.47	-72.79
CC(C)[NH+]1CCN(C2CCN(C(=O)C(C)(C)CCC(=O)[O-])C2)CC1	REAL300004557797	0	57	0.0	-78.60	392.27	7.05	-71.55
CC(C)[NH+]1CCN(C2CCN(C(=O)C3=CC=C(CC(=O)[O-])C=C3)C2)CC1	REAL300004557798	0	55	0.0	-72.99	405.32	8.53	-64.46
CC(C)[NH+]1CCN(C2CCN(C(=O)C3=CC=C(C=CC(=O)[O-])C=C3)C2)CC1	REAL300004557799	0	56	0.0	-75.70	411.11	8.90	-66.80
CC(C)[NH+]1CCN(C2CCN(C(=O)C=CC3=CC(C(=O)[O-])=CO3)C2)CC1	REAL300004557800	0	53	0.0	-73.64	407.41	7.76	-65.88
CC(C)[NH+]1CCN(C2CCN(C(=O)C3=CC=CC=C3CCC(=O)[O-])C2)CC1	REAL300004557801	0	58	0.0	-76.09	421.56	9.16	-66.93
CC(C)[NH+]1CCN(C2CCN(C(=O)COCC3=C(C(=O)[O-])N=CO3)C2)CC1	REAL300004557802	0	55	0.0	-84.63	417.99	3.88	-80.75
CC(C)[NH+]1CCN(C2CCN(C(=O)C=CC3=CC=C(C(=O)[O-])O3)C2)CC1	REAL300004557803	0	53	0.0	-71.41	405.07	7.86	-63.55
CC(C)[NH+]1CCN(C2CCN(C(=O)[C@H]3CC[C@@H](C(=O)[O-])C3)C2)CC1	REAL300004557804	0	55	0.0	-79.48	393.80	7.74	-71.74
CC1=CC=C(C(=O)N2CCC(N3CC[NH+](C(C)C)CC3)C2)C=C1C(=O)[O-]	REAL300004557805	0	55	0.0	-84.46	395.22	8.11	-76.35
CC(C)[NH+]1CCN(C2CCN(C(=O)C3=CN=CC(C(=O)[O-])=C3)C2)CC1	REAL300004557806	0	51	0.0	-63.71	374.30	5.81	-57.90
CC1=NC=C(C(=O)[O-])C=C1C(=O)N1CCC(N2CC[NH+](C(C)C)CC2)C1	REAL300004557807	0	54	0.0	-65.06	396.96	6.55	-58.51
CC(C)[NH+]1CCN(C2CCN(C(=O)CN3C=CC(C(=O)[O-])=N3)C2)CC1	REAL300004557808	0	52	0.0	-93.77	391.28	6.26	-87.51
CC(C)[NH+]1CCN(C2CCN(C(=O)CCCN3C=CC(C(=O)[O-])=N3)C2)CC1	REAL300004557809	0	58	0.0	-91.96	438.88	7.88	-84.08
CC(C)[NH+]1CCN(C2CCN(C(=O)[C@H]3CC[C@H]3C(=O)[O-])C2)CC1	REAL300004557810	0	52	0.0	-69.89	376.02	7.14	-62.75
CC(C)[NH+]1CCN(C2CCN(C(=O)[C@H]3CC[C@@H](CCC(=O)[O-])O3)C2)CC1	REAL300004557811	0	59	0.0	-81.87	425.51	7.92	-73.95
CC(C)[NH+]1CCN(C2CCN(C(=O)CC[C@@H]3C[C@H](C(=O)[O-])CO3)C2)CC1	REAL300004557812	0	59	0.0	-73.90	427.48	6.93	-66.97
CC(C)[NH+]1CCN(C2CCN(C(=O)[C@H]3CC[C@H]3C(=O)[O-])C2)CC1	REAL300004557813	0	52	0.0	-69.89	376.02	7.14	-62.75
CC(C)[NH+]1CCN(C2CCN(C(=O)[C@H]3C[C@H]3C(=O)[O-])C2)CC1	REAL300004557814	0	49	0.0	-80.44	357.12	6.54	-73.90
CC1=C(C(=O)N2CCC(N3CC[NH+](C(C)C)CC3)C2)OC(C(=O)[O-])=C1	REAL300004557815	0	52	0.0	-66.61	386.51	7.16	-59.45
CC(C)[NH+]1CCN(C2CCN(C(=O)[C@@H]3C4C=CC(CC4)[C@@H]3C(=O)[O-])C2)CC1	REAL300004557816	0	60	0.0	-67.84	415.12	9.29	-58.55
CCC(C(=O)[O-])C(=O)N1CCC(N2CC[NH+](C(C)C)CC2)C1	REAL300004557817	0	51	0.0	-66.82	365.64	6.39	-60.43
CC(C)C(C(=O)[O-])C(=O)N1CCC(N2CC[NH+](C(C)C)CC2)C1	REAL300004557818	0	54	0.0	-63.18	375.26	6.93	-56.25
CC(C)[NH+]1CCN(C2CCN(C(=O)[C@H]3CCCC[C@H]3C(=O)[O-])C2)CC1	REAL300004557819	0	58	0.0	-67.88	399.09	8.02	-59.86
CC(C)[NH+]1CCN(C2CCN(C(=O)[C@@H]3C[C@H]3C(=O)[O-])C2)CC1	REAL300004557821	0	49	0.0	-71.66	364.89	6.85	-64.81
CC(C)[NH+]1CCN(C2CCN(C(=O)C3(C(=O)[O-])CC3C3=CC=CC=C3)C2)CC1	REAL300004557822	0	59	0.0	-73.29	428.94	9.50	-63.79
CC(C)[NH+]1CCN(C2CCN(C(=O)C3=C(CC(=O)[O-])C4=CC=CC=C4N3)C2)CC1	REAL300004557823	0	59	0.0	-84.68	431.93	8.91	-75.77
CC(C)[NH+]1CCN(C2CCN(C(=O)CN3C=C(C(=O)[O-])C4=CC=CC=C43)C2)CC1	REAL300004557824	0	59	0.0	-91.08	443.24	10.23	-80.85
CC(C)[NH+]1CCN(C2CCN(C(=O)C3CC4(CC4C(=O)[O-])C3)C2)CC1	REAL300004557825	0	56	0.0	-72.86	408.52	8.48	-64.38
CC(C)[NH+]1CCN(C2CCN(C(=O)[C@H]3C[C@@H](C(=O)[O-])C3)C2)CC1	REAL300004557826	0	52	0.0	-76.47	380.85	7.34	-69.13
CC(C)[NH+]1CCN(C2CCN(C(=O)[C@H]3C[C@]3(C(=O)[O-])C(C)C)C2)CC1	REAL300004557827	0	58	0.0	-84.96	414.23	9.30	-75.66
CC1=CC=C(C(=O)[O-])C=C1C(=O)N1CCC(N2CC[NH+](C(C)C)CC2)C1	REAL300004557828	0	55	0.0	-70.46	401.43	8.31	-62.15
CC(C)[NH+]1CCN(C2CCN(C(=O)C3CC(C)(C(=O)[O-])C3)C2)CC1	REAL300004557829	0	55	0.0	-68.88	394.26	7.52	-61.36
CC(C)[NH+]1CCN(C2CCN(C(=O)C3=C(C(=O)[O-])SC=C3)C2)CC1	REAL300004557830	0	49	0.0	-80.33	370.99	7.75	-72.58
CC(C)[NH+]1CCN(C2CCN(C(=O)C3=CC(C(=O)[O-])=NN3)C2)CC1	REAL300004557831	0	49	0.0	-78.20	363.71	4.51	-73.69
CC1=C(C(=O)[O-])C=NC=C1C(=O)N1CCC(N2CC[NH+](C(C)C)CC2)C1	REAL300004557832	0	54	0.0	-71.82	391.24	6.40	-65.42
CCCC(C(=O)[O-])C(=O)N1CCC(N2CC[NH+](C(C)C)CC2)C1	REAL300004557833	0	54	0.0	-63.51	380.92	7.11	-56.40
CC1=CC(C(=O)[O-])=CC=C1C(=O)N1CCC(N2CC[NH+](C(C)C)CC2)C1	REAL300004557834	0	55	0.0	-73.34	401.71	8.35	-64.99
CC(C)[NH+]1CCN(C2CCN(C(=O)C3=CC=C(C(=O)[O-])C=C3Cl)C2)CC1	REAL300004557835	0	52	0.0	-71.50	397.81	8.22	-63.28
CC(C)[NH+]1CCN(C2CCN(C(=O)C3CC4(CC(C(=O)[O-])C4)C3)C2)CC1	REAL300004557836	0	59	0.0	-74.32	425.76	8.98	-65.34
COC1=CC(C(=O)[O-])=NC(C(=O)N2CCC(N3CC[NH+](C(C)C)CC3)C2)=C1	REAL300004557837	0	55	0.0	-64.61	409.42	6.05	-58.56
CC(C)[NH+]1CCN(C2CCN(C(=O)C3=CC=C(C(=O)[O-])N3C)C2)CC1	REAL300004557838	0	53	0.0	-74.96	381.72	6.95	-68.01
CC(C)[NH+]1CCN(C2CCN(C(=O)C3(C(=O)[O-])CC=CC3)C2)CC1	REAL300004557839	0	53	0.0	-64.78	375.59	7.35	-57.43
CC(C)[NH+]1CCN(C2CCN(C(=O)C3=CC=C(CCC(=O)[O-])C=C3)C2)CC1	REAL300004557840	0	58	0.0	-72.76	426.72	9.34	-63.42
CC1=NNC(C(=O)N2CCC(N3CC[NH+](C(C)C)CC3)C2)=C1C(=O)[O-]	REAL300004557841	0	52	0.0	-79.33	375.38	5.92	-73.41
CC1=C(C(=O)[O-])C(C(=O)N2CCC(N3CC[NH+](C(C)C)CC3)C2)=NN1	REAL300004557841	1	52	0.0	-82.28	380.20	6.21	-76.07
CC(C)[NH+]1CCN(C2CCN(C(=O)CC3(CC(=O)[O-])CC3)C2)CC1	REAL300004557842	0	55	0.0	-69.92	398.97	7.86	-62.06
CC(C)[NH+]1CCN(C2CCN(C(=O)C3CC4(C3)C(C(=O)[O-])C4(F)F)C2)CC1	REAL300004557843	0	56	0.0	-66.45	419.25	8.61	-57.84
CC(C)[NH+]1CCN(C2CCN(C(=O)C3=CSC(C(=O)[O-])=N3)C2)CC1	REAL300004557844	0	48	0.0	-64.15	371.50	5.59	-58.56
COC(C(=O)[O-])C(=O)N1CCC(N2CC[NH+](C(C)C)CC2)C1	REAL300004557845	0	49	0.0	-66.95	355.84	5.49	-61.46
CC(C)[NH+]1CCN(C2CCN(C(=O)[C@@]3(C)C[C@H]3C(=O)[O-])C2)CC1	REAL300004557846	0	52	0.0	-77.89	378.66	8.01	-69.88
CC1=C(C(=O)N2CCC(N3CC[NH+](C(C)C)CC3)C2)C=C(C(=O)[O-])S1	REAL300004557847	0	52	0.0	-67.35	388.41	7.51	-59.84
CC1=C(C(=O)[O-])C=CC(F)=C1C(=O)N1CCC(N2CC[NH+](C(C)C)CC2)C1	REAL300004557848	0	55	0.0	-67.39	409.14	8.38	-59.01
CC(C)[NH+]1CCN(C2CCN(C(=O)CCC3=CC=CN=C3C(=O)[O-])C2)CC1	REAL300004557849	0	57	0.0	-78.45	418.96	7.59	-70.86
CC(C)[NH+]1CCN(C2CCN(C(=O)C34CC(C(=O)[O-])(C3)CO4)C2)CC1	REAL300004557850	0	54	0.0	-69.74	392.07	5.89	-63.85
CC(C)[NH+]1CCN(C2CCN(C(=O)/C=C/C3=CC=C(C(=O)[O-])C=C3)C2)CC1	REAL300004557851	0	56	0.0	-76.68	418.98	9.25	-67.43
CC(C)[NH+]1CCN(C2CCN(C(=O)C3(C(=O)[O-])CC3C)C2)CC1	REAL300004557852	0	52	0.0	-69.35	376.68	6.89	-62.46
CC(C)[NH+]1CCN(C2CCN(C(=O)C3(C(=O)[O-])CC4(CCC4)C3)C2)CC1	REAL300004557853	0	59	0.0	-67.85	416.80	8.55	-59.30
CC(C)[NH+]1CCN(C2CCN(C(=O)C3=C(C(=O)[O-])C=NN3C)C2)CC1	REAL300004557854	0	52	0.0	-78.83	391.31	5.49	-73.34
CC(C)[NH+]1CCN(C2CCN(C(=O)C3=CC4=C(N3)C(C(=O)[O-])=CS4)C2)CC1	REAL300004557855	0	53	0.0	-67.91	404.91	7.21	-60.70
CC(C)[NH+]1CCN(C2CCN(C(=O)C3=CC4=C(C=C(C(=O)[O-])S4)N3)C2)CC1	REAL300004557856	0	53	0.0	-74.30	405.10	7.34	-66.96
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O=C([O-])CCCC(=O)N(CC1CC[N@@H+](CC2=CC=CC=C2)C1)CC(F)(F)F	REAL300004558870	1	52	0.0	-77.93	412.09	11.96	-65.97
O=C([O-])COCC(=O)N(CC1CC[N@H+](CC2=CC=CC=C2)C1)CC(F)(F)F	REAL300004558871	0	50	0.0	-81.07	402.93	11.17	-69.90
O=C([O-])COCC(=O)N(CC1CC[N@@H+](CC2=CC=CC=C2)C1)CC(F)(F)F	REAL300004558871	1	50	0.0	-69.18	403.87	11.21	-57.97
O=C([O-])[C@@H]1CC[C@@H]1C(=O)N(CC1CC[N@H+](CC2=CC=CC=C2)C1)CC(F)(F)F	REAL300004558872	0	53	0.0	-73.96	402.42	12.78	-61.18
O=C([O-])[C@@H]1CC[C@@H]1C(=O)N(CC1CC[N@@H+](CC2=CC=CC=C2)C1)CC(F)(F)F	REAL300004558872	1	53	0.0	-77.50	410.89	12.31	-65.19
O=C([O-])[C@@H]1CC[C@@H]1C(=O)N(CC1CC[N@H+](CC2=CC=CC=C2)C1)CC(F)(F)F	REAL300004558873	0	53	0.0	-73.96	402.42	12.78	-61.18
O=C([O-])[C@@H]1CC[C@@H]1C(=O)N(CC1CC[N@@H+](CC2=CC=CC=C2)C1)CC(F)(F)F	REAL300004558873	1	53	0.0	-77.50	410.89	12.31	-65.19
O=C([O-])[C@@H]1C[C@@H]1C(=O)N(CC1CC[N@H+](CC2=CC=CC=C2)C1)CC(F)(F)F	REAL300004558874	0	50	0.0	-78.27	397.92	12.72	-65.55
O=C([O-])[C@@H]1C[C@@H]1C(=O)N(CC1CC[N@@H+](CC2=CC=CC=C2)C1)CC(F)(F)F	REAL300004558874	1	50	0.0	-80.38	397.88	12.72	-67.66
CCC(C(=O)[O-])C(=O)N(CC1CC[N@H+](CC2=CC=CC=C2)C1)CC(F)(F)F	REAL300004558875	0	52	0.0	-59.79	407.43	11.70	-48.09
CCC(C(=O)[O-])C(=O)N(CC1CC[N@@H+](CC2=CC=CC=C2)C1)CC(F)(F)F	REAL300004558875	1	52	0.0	-72.01	404.57	11.72	-60.29
O=C([O-])[C@@H]1C[C@H]1C(=O)N(CC1CC[N@H+](CC2=CC=CC=C2)C1)CC(F)(F)F	REAL300004558876	0	50	0.0	-70.12	401.81	11.91	-58.21
O=C([O-])[C@@H]1C[C@H]1C(=O)N(CC1CC[N@@H+](CC2=CC=CC=C2)C1)CC(F)(F)F	REAL300004558876	1	50	0.0	-77.67	401.71	11.96	-65.71
O=C([O-])[C@H]1C[C@@H](C(=O)N(CC2CC[N@H+](CC3=CC=CC=C3)C2)CC(F)(F)F)C1	REAL300004558877	0	53	0.0	-81.03	413.79	12.24	-68.79
O=C([O-])[C@H]1C[C@@H](C(=O)N(CC2CC[N@@H+](CC3=CC=CC=C3)C2)CC(F)(F)F)C1	REAL300004558877	1	53	0.0	-61.51	415.46	12.33	-49.18
COC(C(=O)[O-])C(=O)N(CC1CC[N@H+](CC2=CC=CC=C2)C1)CC(F)(F)F	REAL300004558878	0	50	0.0	-67.64	399.04	10.80	-56.84
COC(C(=O)[O-])C(=O)N(CC1CC[N@@H+](CC2=CC=CC=C2)C1)CC(F)(F)F	REAL300004558878	1	50	0.0	-60.94	397.69	10.80	-50.14
C[C@]1(C(=O)N(CC2CC[N@H+](CC3=CC=CC=C3)C2)CC(F)(F)F)C[C@H]1C(=O)[O-]	REAL300004558879	0	53	0.0	-73.63	403.02	12.22	-61.41
C[C@]1(C(=O)N(CC2CC[N@@H+](CC3=CC=CC=C3)C2)CC(F)(F)F)C[C@H]1C(=O)[O-]	REAL300004558879	1	53	0.0	-65.95	413.47	13.04	-52.91
CC(C(=O)[O-])C(=O)N(CC1CC[N@H+](CC2=CC=CC=C2)C1)CC(F)(F)F	REAL300004558880	0	49	0.0	-69.33	378.23	11.66	-57.67
CC(C(=O)[O-])C(=O)N(CC1CC[N@@H+](CC2=CC=CC=C2)C1)CC(F)(F)F	REAL300004558880	1	49	0.0	-80.04	387.35	11.88	-68.16
CCC1=NSC(N2CCCN(C(=O)C[N@@H+]3CCCC(C(=O)[O-])C3)CC2)=N1	REAL300004558956	0	53	0.0	-50.93	403.99	8.43	-42.50
CCC1=NSC(N2CCCN(C(=O)C[N@H+]3CCCC(C(=O)[O-])C3)CC2)=N1	REAL300004558956	1	53	0.0	-50.96	405.15	8.46	-42.50
CC(NC(=O)C[N@@H+]1CCCC(C(=O)[O-])C1)C(O)C1=C(F)C=CC=C1Cl	REAL300004559078	0	47	0.0	-47.26	366.44	6.47	-40.79
CC(NC(=O)C[N@H+]1CCCC(C(=O)[O-])C1)C(O)C1=C(F)C=CC=C1Cl	REAL300004559078	1	47	0.0	-46.30	368.18	7.59	-38.71
CC(NC(=O)C[N@@H+]1CCCC(C(=O)[O-])C1)C(O)C1=C(Cl)C=CC=C1Cl	REAL300004559192	0	47	0.0	-48.00	376.95	6.82	-41.18
CC(NC(=O)C[N@H+]1CCCC(C(=O)[O-])C1)C(O)C1=C(Cl)C=CC=C1Cl	REAL300004559192	1	47	0.0	-47.24	376.36	7.98	-39.26
CC(N1CCN(C(=O)C[N@@H+]2CCCC(C(=O)[O-])C2)CC1)C(F)(F)F	REAL300004559307	0	48	0.0	-47.95	355.05	6.35	-41.60
CC(N1CCN(C(=O)C[N@H+]2CCCC(C(=O)[O-])C2)CC1)C(F)(F)F	REAL300004559307	1	48	0.0	-45.82	353.54	6.32	-39.50
CC(C)CC(CCO)CNC(=O)C[N@@H+]1CCCC(C(=O)[O-])C1	REAL300004559402	0	52	0.0	-47.52	373.16	5.02	-42.50
CC(C)CC(CCO)CNC(=O)C[N@H+]1CCCC(C(=O)[O-])C1	REAL300004559402	1	52	0.0	-49.26	383.03	5.13	-44.13
O=C([O-])C1CCC[N@@H+](CC(=O)NCC2(CCO)CCCC2)C1	REAL300004559477	0	50	0.0	-47.81	359.28	5.05	-42.76
O=C([O-])C1CCC[N@H+](CC(=O)NCC2(CCO)CCCC2)C1	REAL300004559477	1	50	0.0	-48.88	365.65	5.06	-43.82
O=C(C[N@H+]1CCCC(C(=O)[O-])C1)NCC1CCCC12NC(=O)NC2=O	REAL300004559615	0	49	0.0	-52.65	368.59	2.37	-50.28
O=C(C[N@@H+]1CCCC(C(=O)[O-])C1)NCC1CCCC12NC(=O)NC2=O	REAL300004559615	1	49	0.0	-54.84	371.49	2.79	-52.05
CCC(CC)(CCO)CNC(=O)C[N@@H+]1CCCC(C(=O)[O-])C1	REAL300004559710	0	52	0.0	-49.55	367.63	4.68	-44.87
CCC(CC)(CCO)CNC(=O)C[N@H+]1CCCC(C(=O)[O-])C1	REAL300004559710	1	52	0.0	-50.15	368.27	4.71	-45.44
CC1=C(CNC(=O)C2=CC3=C(SC(C(=O)[O-])=C3)S2)[NH+]=CN1	REAL300004559764	1	32	0.0	-75.82	307.77	6.29	-69.53
O=C([O-])C1CCC[N@@H+](CC(=O)NCC2(O)CCSC2)C1	REAL300004559800	0	42	0.0	-52.27	323.03	3.84	-48.43
O=C([O-])C1CCC[N@H+](CC(=O)NCC2(O)CCSC2)C1	REAL300004559800	1	42	0.0	-49.30	321.10	3.51	-45.79
O=C([O-])C1CCC[N@H+](CC(=O)NCC2=CC=C(N3CCCCC3)C=C2)C1	REAL300004560035	0	55	0.0	-48.33	409.65	8.71	-39.62
O=C([O-])C1CCC[N@@H+](CC(=O)NCC2=CC=C(N3CCCCC3)C=C2)C1	REAL300004560035	1	55	0.0	-46.54	403.43	8.69	-37.85
COCC[N@@H+]1CCCC(NC(=O)C2=CC=C(C(=O)[O-])C=C2)C1	REAL300004560087	0	44	0.0	-76.58	346.36	6.55	-70.03
COCC[N@H+]1CCCC(NC(=O)C2=CC=C(C(=O)[O-])C=C2)C1	REAL300004560087	1	44	0.0	-76.77	346.38	6.54	-70.23
COCC[N@@H+]1CCCC(NC(=O)C2=CC=CC(OCC(=O)[O-])=C2)C1	REAL300004560088	0	48	0.0	-83.78	373.44	7.35	-76.43
COCC[N@H+]1CCCC(NC(=O)C2=CC=CC(OCC(=O)[O-])=C2)C1	REAL300004560088	1	48	0.0	-84.21	373.46	7.33	-76.88
COCC[N@@H+]1CCCC(NC(=O)C2=CC=CC(C(=O)[O-])=C2)C1	REAL300004560089	0	44	0.0	-86.69	346.39	6.55	-80.14
COCC[N@H+]1CCCC(NC(=O)C2=CC=CC(C(=O)[O-])=C2)C1	REAL300004560089	1	44	0.0	-86.85	346.39	6.54	-80.31
COCC[N@@H+]1CCCC(NC(=O)C2=CC=C(C(=O)[O-])S2)C1	REAL300004560090	0	41	0.0	-68.50	340.67	5.71	-62.79
COCC[N@H+]1CCCC(NC(=O)C2=CC=C(C(=O)[O-])S2)C1	REAL300004560090	1	41	0.0	-68.65	336.65	6.21	-62.44
COCC[N@@H+]1CCCC(NC(=O)C2=CC=CC(C(=O)[O-])=N2)C1	REAL300004560091	0	43	0.0	-61.20	344.51	4.81	-56.39
COCC[N@H+]1CCCC(NC(=O)C2=CC=CC(C(=O)[O-])=N2)C1	REAL300004560091	1	43	0.0	-60.51	340.49	5.34	-55.17
COCC[N@@H+]1CCCC(NC(=O)C2=CC=CC=C2SC(C)C(=O)[O-])C1	REAL300004560092	0	51	0.0	-82.16	401.41	8.39	-73.77
COCC[N@H+]1CCCC(NC(=O)C2=CC=CC=C2SC(C)C(=O)[O-])C1	REAL300004560092	1	51	0.0	-84.93	395.19	8.83	-76.10
CCOC1=CC(C(=O)NC2CCC[N@H+](CCOC)C2)=CC=C1OCC(=O)[O-]	REAL300004560093	0	55	0.0	-81.81	428.45	7.50	-74.31
CCOC1=CC(C(=O)NC2CCC[N@@H+](CCOC)C2)=CC=C1OCC(=O)[O-]	REAL300004560093	1	55	0.0	-81.48	424.43	8.04	-73.44
COCC[N@@H+]1CCCC(NC(=O)CCC2=CC=C(C(=O)[O-])C=C2)C1	REAL300004560094	0	50	0.0	-79.77	388.42	8.56	-71.21
COCC[N@H+]1CCCC(NC(=O)CCC2=CC=C(C(=O)[O-])C=C2)C1	REAL300004560094	1	50	0.0	-80.16	388.43	8.54	-71.62
COCC[N@@H+]1CCCC(NC(=O)C2=CC=NC(C(=O)[O-])=C2)C1	REAL300004560095	0	43	0.0	-89.15	338.44	5.31	-83.84
COCC[N@H+]1CCCC(NC(=O)C2=CC=NC(C(=O)[O-])=C2)C1	REAL300004560095	1	43	0.0	-89.33	342.47	4.77	-84.56
COCC[N@@H+]1CCCC(NC(=O)C=CC2=CC=C(C(=O)[O-])C=C2)C1	REAL300004560096	0	48	0.0	-80.13	380.90	7.73	-72.40
COCC[N@H+]1CCCC(NC(=O)C=CC2=CC=C(C(=O)[O-])C=C2)C1	REAL300004560096	1	48	0.0	-80.49	376.90	8.24	-72.25
COCC[N@@H+]1CCCC(NC(=O)CNS(=O)(=O)C2=CC=C(C(=O)[O-])C=C2)C1	REAL300004560097	0	52	0.0	-77.82	421.07	3.46	-74.36
COCC[N@H+]1CCCC(NC(=O)CNS(=O)(=O)C2=CC=C(C(=O)[O-])C=C2)C1	REAL300004560097	1	52	0.0	-78.34	421.08	3.44	-74.90
COCC[N@@H+]1CCCC(NC(=O)C2=CC(C(=O)[O-])=CC([N+](=O)[O-])=C2)C1	REAL300004560098	0	46	0.0	-62.28	374.54	7.22	-55.06
COCC[N@H+]1CCCC(NC(=O)C2=CC(C(=O)[O-])=CC([N+](=O)[O-])=C2)C1	REAL300004560098	1	46	0.0	-62.28	374.57	7.22	-55.06
COCC[N@@H+]1CCCC(NC(=O)C2=CC(C(=O)[O-])=CC([N+](=O)[O-])=C2)C1	REAL300004560099	0	46	0.0	-62.28	374.54	7.22	-55.06
COCC[N@H+]1CCCC(NC(=O)C2=CC(C(=O)[O-])=CC([N+](=O)[O-])=C2)C1	REAL300004560099	1	46	0.0	-62.28	374.57	7.22	-55.06
COCC[N@@H+]1CCCC(NC(=O)C2=CC=C(N3N=CC(C(=O)[O-])=C3C)C=C2)C1	REAL300004560100	0	54	0.0	-81.14	419.05	8.67	-72.47
COCC[N@H+]1CCCC(NC(=O)C2=CC=C(N3N=CC(C(=O)[O-])=C3C)C=C2)C1	REAL300004560100	1	54	0.0	-81.19	423.04	8.14	-73.05
COCC[N@@H+]1CCCC(NC(=O)C2=CC(C(=O)[O-])=NN2C2=CC=CC=C2)C1	REAL300004560101	0	51	0.0	-76.56	404.30	7.60	-68.96
COCC[N@H+]1CCCC(NC(=O)C2=CC(C(=O)[O-])=NN2C2=CC=CC=C2)C1	REAL300004560101	1	51	0.0	-76.22	400.24	8.08	-68.14
COCC[N@@H+]1CCCC(NC(=O)CCC2=CC=CC=C2C(=O)[O-])C1	REAL300004560102	0	50	0.0	-71.01	379.53	8.29	-62.72
COCC[N@H+]1CCCC(NC(=O)CCC2=CC=CC=C2C(=O)[O-])C1	REAL300004560102	1	50	0.0	-69.14	383.52	7.74	-61.40
COCC[N@@H+]1CCCC(NC(=O)C2=CC(C)=C(OCC(=O)[O-])C(C)=C2)C1	REAL300004560103	0	54	0.0	-78.67	415.07	8.82	-69.85
COCC[N@H+]1CCCC(NC(=O)C2=CC(C)=C(OCC(=O)[O-])C(C)=C2)C1	REAL300004560103	1	54	0.0	-79.18	415.14	8.78	-70.40
COCC[N@@H+]1CCCC(NC(=O)CC2=CC=CC(C(=O)[O-])=C2)C1	REAL300004560104	0	47	0.0	-84.17	367.03	7.74	-76.43
COCC[N@H+]1CCCC(NC(=O)CC2=CC=CC(C(=O)[O-])=C2)C1	REAL300004560104	1	47	0.0	-84.46	367.03	7.72	-76.74
COCC[N@@H+]1CCCC(NC(=O)C2CCCC(C(=O)[O-])C2)C1	REAL300004560105	0	50	0.0	-82.83	371.98	6.76	-76.07
COCC[N@H+]1CCCC(NC(=O)C2CCCC(C(=O)[O-])C2)C1	REAL300004560105	1	50	0.0	-85.03	365.97	6.61	-78.42
COCC[N@@H+]1CCCC(NC(=O)C2=CC=C(C(=O)[O-])N=C2)C1	REAL300004560106	0	43	0.0	-75.53	338.23	5.29	-70.24
COCC[N@H+]1CCCC(NC(=O)C2=CC=C(C(=O)[O-])N=C2)C1	REAL300004560106	1	43	0.0	-76.33	342.28	4.76	-71.57
COCC[N@@H+]1CCCC(NC(=O)C2=CC=C(C(=O)[O-])C=N2)C1	REAL300004560107	0	43	0.0	-65.50	339.75	5.34	-60.16
COCC[N@H+]1CCCC(NC(=O)C2=CC=C(C(=O)[O-])C=N2)C1	REAL300004560107	1	43	0.0	-65.67	339.77	5.33	-60.34
COCC[N@@H+]1CCCC(NC(=O)CC(C)(C)CC(=O)[O-])C1	REAL300004560108	0	49	0.0	-74.61	351.51	6.51	-68.10
COCC[N@H+]1CCCC(NC(=O)CC(C)(C)CC(=O)[O-])C1	REAL300004560108	1	49	0.0	-74.49	355.55	5.96	-68.53
COCC[N@@H+]1CCCC(NC(=O)C2=CC=C(C(=O)[O-])C=C2F)C1	REAL300004560109	0	44	0.0	-76.79	346.89	7.15	-69.64
COCC[N@H+]1CCCC(NC(=O)C2=CC=C(C(=O)[O-])C=C2F)C1	REAL300004560109	1	44	0.0	-77.33	346.89	7.12	-70.21
COCC[N@@H+]1CCCC(NC(=O)C2=CN=C(C(=O)[O-])C=N2)C1	REAL300004560110	0	42	0.0	-68.48	339.36	2.95	-65.53
COCC[N@H+]1CCCC(NC(=O)C2=CN=C(C(=O)[O-])C=N2)C1	REAL300004560110	1	42	0.0	-68.50	339.37	2.93	-65.57
COCC[N@@H+]1CCCC(NC(=O)[C@H]2CC[C@H](C(=O)[O-])CC2)C1	REAL300004560111	0	50	0.0	-75.63	372.50	6.78	-68.85
COCC[N@H+]1CCCC(NC(=O)[C@H]2CC[C@H](C(=O)[O-])CC2)C1	REAL300004560111	1	50	0.0	-74.91	371.20	6.73	-68.18
COCC[N@@H+]1CCCC(NC(=O)C2CCC(C(=O)[O-])CC2)C1	REAL300004560112	0	50	0.0	-75.61	372.49	6.78	-68.83
COCC[N@H+]1CCCC(NC(=O)C2CCC(C(=O)[O-])CC2)C1	REAL300004560112	1	50	0.0	-79.86	364.65	6.60	-73.26
COCC[N@@H+]1CCCC(NC(=O)CC2=CC=C(C(=O)[O-])C=C2)C1	REAL300004560113	0	47	0.0	-87.73	367.02	7.75	-79.98
COCC[N@H+]1CCCC(NC(=O)CC2=CC=C(C(=O)[O-])C=C2)C1	REAL300004560113	1	47	0.0	-88.09	367.03	7.73	-80.36
COCC[N@@H+]1CCCC(NC(=O)CN2C=C(C(=O)[O-])N=N2)C1	REAL300004560114	0	43	0.0	-88.97	344.17	3.73	-85.24
COCC[N@H+]1CCCC(NC(=O)CN2C=C(C(=O)[O-])N=N2)C1	REAL300004560114	1	43	0.0	-89.43	344.20	3.71	-85.72
COCC[N@@H+]1CCCC(NC(=O)C2=CC=C(C(=O)[O-])C(C)=N2)C1	REAL300004560115	0	46	0.0	-65.92	360.11	5.32	-60.60
COCC[N@H+]1CCCC(NC(=O)C2=CC=C(C(=O)[O-])C(C)=N2)C1	REAL300004560115	1	46	0.0	-65.93	360.06	5.33	-60.60
COCC[N@@H+]1CCCC(NC(=O)C2=CC(Br)=CC(C(=O)[O-])=C2)C1	REAL300004560116	0	44	0.0	-79.11	367.66	7.15	-71.96
COCC[N@H+]1CCCC(NC(=O)C2=CC(Br)=CC(C(=O)[O-])=C2)C1	REAL300004560116	1	44	0.0	-79.29	367.69	7.15	-72.14
COCC[N@@H+]1CCCC(NC(=O)C2=CC=C(C(=O)[O-])C=C2)C1	REAL300004560117	0	44	0.0	-76.58	346.36	6.55	-70.03
COCC[N@H+]1CCCC(NC(=O)C2=CC=C(C(=O)[O-])C=C2)C1	REAL300004560117	1	44	0.0	-76.77	346.38	6.54	-70.23
COCC[N@@H+]1CCCC(NC(=O)C2=CC=CC(CC(=O)[O-])=C2)C1	REAL300004560118	0	47	0.0	-80.19	364.54	7.84	-72.35
COCC[N@H+]1CCCC(NC(=O)C2=CC=CC(CC(=O)[O-])=C2)C1	REAL300004560118	1	47	0.0	-80.00	364.56	7.82	-72.18
COCC[N@@H+]1CCCC(NC(=O)C2=CC=CC=C2C2=CC=CC=C2C(=O)[O-])C1	REAL300004560119	0	54	0.0	-75.28	408.32	10.46	-64.82
COCC[N@H+]1CCCC(NC(=O)C2=CC=CC=C2C2=CC=CC=C2C(=O)[O-])C1	REAL300004560119	1	54	0.0	-71.77	408.44	10.42	-61.35
COCC[N@@H+]1CCCC(NC(=O)C2=C(CC(=O)[O-])OC=C2)C1	REAL300004560120	0	44	0.0	-77.31	348.84	5.46	-71.85
COCC[N@H+]1CCCC(NC(=O)C2=C(CC(=O)[O-])OC=C2)C1	REAL300004560120	1	44	0.0	-77.86	344.84	5.96	-71.90
COCC[N@@H+]1CCCC(NC(=O)C2=C(CC(=O)[O-])OC=C2C)C1	REAL300004560121	0	47	0.0	-77.45	375.68	6.08	-71.37
COCC[N@H+]1CCCC(NC(=O)C2=C(CC(=O)[O-])OC=C2C)C1	REAL300004560121	1	47	0.0	-77.63	371.67	6.60	-71.03
COCC[N@@H+]1CCCC(NC(=O)C2=CC(C(=O)[O-])=CC=N2)C1	REAL300004560122	0	43	0.0	-74.08	339.95	5.36	-68.72
COCC[N@H+]1CCCC(NC(=O)C2=CC(C(=O)[O-])=CC=N2)C1	REAL300004560122	1	43	0.0	-74.26	339.98	5.34	-68.92
COCC[N@@H+]1CCCC(NC(=O)CC2CCC(C(=O)[O-])CC2)C1	REAL300004560123	0	53	0.0	-81.79	387.15	8.01	-73.78
COCC[N@H+]1CCCC(NC(=O)CC2CCC(C(=O)[O-])CC2)C1	REAL300004560123	1	53	0.0	-70.52	378.82	7.73	-62.79
COCC[N@@H+]1CCCC(NC(=O)C23CCC(C(=O)[O-])(CC2)C3)C1	REAL300004560124	0	51	0.0	-84.79	376.11	7.46	-77.33
COCC[N@H+]1CCCC(NC(=O)C23CCC(C(=O)[O-])(CC2)C3)C1	REAL300004560124	1	51	0.0	-85.42	376.23	7.43	-77.99
COCC[N@@H+]1CCCC(NC(=O)C23CCC(C(=O)[O-])(CC2)CC3)C1	REAL300004560125	0	54	0.0	-78.23	389.95	7.44	-70.79
COCC[N@H+]1CCCC(NC(=O)C23CCC(C(=O)[O-])(CC2)CC3)C1	REAL300004560125	1	54	0.0	-78.48	389.96	7.44	-71.04
COCC[N@@H+]1CCCC(NC(=O)CC(C)(C)CC(=O)[O-])C1	REAL300004560126	0	49	0.0	-74.61	351.51	6.51	-68.10
COCC[N@H+]1CCCC(NC(=O)CC(C)(C)CC(=O)[O-])C1	REAL300004560126	1	49	0.0	-74.49	355.55	5.96	-68.53
COCC[N@@H+]1CCCC(NC(=O)C2=CC=NC3=C(C(=O)[O-])C=NN32)C1	REAL300004560127	0	46	0.0	-75.67	368.24	5.84	-69.83
COCC[N@H+]1CCCC(NC(=O)C2=CC=NC3=C(C(=O)[O-])C=NN32)C1	REAL300004560127	1	46	0.0	-74.84	364.23	6.36	-68.48
COCC[N@@H+]1CCCC(NC(=O)C2=C(CC(=O)[O-])C3=CC=CC=C3N2)C1	REAL300004560128	0	51	0.0	-84.90	394.51	7.79	-77.11
COCC[N@H+]1CCCC(NC(=O)C2=C(CC(=O)[O-])C3=CC=CC=C3N2)C1	REAL300004560128	1	51	0.0	-85.12	394.52	7.76	-77.36
COCC[N@@H+]1CCCC(NC(=O)CC2CCCC3=CC=C(C(=O)[O-])C=C32)C1	REAL300004560129	0	57	0.0	-72.72	421.27	9.96	-62.76
COCC[N@H+]1CCCC(NC(=O)CC2CCCC3=CC=C(C(=O)[O-])C=C32)C1	REAL300004560129	1	57	0.0	-73.59	421.39	9.92	-63.67
COCC[N@@H+]1CCCC(NC(=O)C2=C(C)OC(C(=O)[O-])=C2)C1	REAL300004560130	0	44	0.0	-67.96	349.51	5.68	-62.28
COCC[N@H+]1CCCC(NC(=O)C2=C(C)OC(C(=O)[O-])=C2)C1	REAL300004560130	1	44	0.0	-67.81	345.50	6.20	-61.61
COCC[N@@H+]1CCCC(NC(=O)C2=CC(C)=C(C(=O)[O-])O2)C1	REAL300004560131	0	44	0.0	-63.39	350.74	5.52	-57.87
COCC[N@H+]1CCCC(NC(=O)C2=CC(C)=C(C(=O)[O-])O2)C1	REAL300004560131	1	44	0.0	-63.31	350.74	5.51	-57.80
COCC[N@@H+]1CCCC(NC(=O)CN2C=C(C(=O)[O-])C=N2)C1	REAL300004560132	0	44	0.0	-84.96	349.07	5.23	-79.73
COCC[N@H+]1CCCC(NC(=O)CN2C=C(C(=O)[O-])C=N2)C1	REAL300004560132	1	44	0.0	-85.30	349.08	5.20	-80.10
COCC[N@@H+]1CCCC(NC(=O)C2=CC=C(C=CC(=O)[O-])O2)C1	REAL300004560133	0	45	0.0	-66.92	365.95	6.13	-60.79
COCC[N@H+]1CCCC(NC(=O)C2=CC=C(C=CC(=O)[O-])O2)C1	REAL300004560133	1	45	0.0	-66.74	361.93	6.63	-60.11
COCC[N@@H+]1CCCC(NC(=O)C2(C(=O)[O-])CC3(CCC3)C2)C1	REAL300004560134	0	51	0.0	-54.53	379.88	7.45	-47.08
COCC[N@H+]1CCCC(NC(=O)C2(C(=O)[O-])CC3(CCC3)C2)C1	REAL300004560134	1	51	0.0	-55.27	380.14	7.23	-48.04
COCC[N@@H+]1CCCC(NC(=O)C2=CC=C(OCC(=O)[O-])C=C2)C1	REAL300004560135	0	48	0.0	-75.93	373.35	7.37	-68.56
COCC[N@H+]1CCCC(NC(=O)C2=CC=C(OCC(=O)[O-])C=C2)C1	REAL300004560135	1	48	0.0	-76.21	377.39	6.83	-69.38
COCC[N@@H+]1CCCC(NC(=O)C2CC(C(=O)[O-])=NN2C2=CC=CC=C2)C1	REAL300004560136	0	53	0.0	-84.19	410.29	7.64	-76.55
COCC[N@H+]1CCCC(NC(=O)C2CC(C(=O)[O-])=NN2C2=CC=CC=C2)C1	REAL300004560136	1	53	0.0	-85.68	410.65	7.62	-78.06
COCC[N@@H+]1CCCC(NC(=O)CCSCC(=O)[O-])C1	REAL300004560137	0	44	0.0	-72.91	352.18	6.26	-66.65
COCC[N@H+]1CCCC(NC(=O)CCSCC(=O)[O-])C1	REAL300004560137	1	44	0.0	-73.16	352.19	6.24	-66.92
COCC[N@@H+]1CCCC(NC(=O)C2=CC=C(C(=O)[O-])C=N2)C1	REAL300004560138	0	43	0.0	-65.50	339.75	5.34	-60.16
COCC[N@H+]1CCCC(NC(=O)C2=CC=C(C(=O)[O-])C=N2)C1	REAL300004560138	1	43	0.0	-65.67	339.77	5.33	-60.34
COCC[N@@H+]1CCCC(NC(=O)C2=CC(C(=O)[O-])=NN2C)C1	REAL300004560139	0	44	0.0	-73.50	348.79	4.22	-69.28
COCC[N@H+]1CCCC(NC(=O)C2=CC(C(=O)[O-])=NN2C)C1	REAL300004560139	1	44	0.0	-73.36	344.53	4.74	-68.62
COCC[N@@H+]1CCCC(NC(=O)[C@H]2C[C@@H](C)[C@H](C(=O)[O-])O2)C1	REAL300004560140	0	48	0.0	-81.27	368.71	6.04	-75.23
COCC[N@H+]1CCCC(NC(=O)[C@H]2C[C@@H](C)[C@H](C(=O)[O-])O2)C1	REAL300004560140	1	48	0.0	-82.69	368.65	6.02	-76.67
COCC[N@@H+]1CCCC(NC(=O)C(C)(C)CCC(=O)[O-])C1	REAL300004560141	0	49	0.0	-80.23	364.36	6.10	-74.13
COCC[N@H+]1CCCC(NC(=O)C(C)(C)CCC(=O)[O-])C1	REAL300004560141	1	49	0.0	-80.85	360.36	6.59	-74.26
COCC[N@@H+]1CCCC(NC(=O)C2=CC=C(CC(=O)[O-])C=C2)C1	REAL300004560142	0	47	0.0	-72.86	364.53	7.85	-65.01
COCC[N@H+]1CCCC(NC(=O)C2=CC=C(CC(=O)[O-])C=C2)C1	REAL300004560142	1	47	0.0	-73.53	368.57	7.31	-66.22
COCC[N@@H+]1CCCC(NC(=O)C2=CC=C(C=CC(=O)[O-])C=C2)C1	REAL300004560143	0	48	0.0	-77.62	374.43	8.36	-69.26
COCC[N@H+]1CCCC(NC(=O)C2=CC=C(C=CC(=O)[O-])C=C2)C1	REAL300004560143	1	48	0.0	-77.91	378.46	7.83	-70.08
COCC[N@@H+]1CCCC(NC(=O)C=CC2=CC(C(=O)[O-])=CO2)C1	REAL300004560144	0	45	0.0	-76.56	361.43	6.53	-70.03
COCC[N@H+]1CCCC(NC(=O)C=CC2=CC(C(=O)[O-])=CO2)C1	REAL300004560144	1	45	0.0	-76.89	361.45	6.51	-70.38
COCC[N@@H+]1CCCC(NC(=O)C2=CC=CC=C2CCC(=O)[O-])C1	REAL300004560145	0	50	0.0	-81.78	377.08	8.59	-73.19
COCC[N@H+]1CCCC(NC(=O)C2=CC=CC=C2CCC(=O)[O-])C1	REAL300004560145	1	50	0.0	-82.89	377.06	8.56	-74.33
COCC[N@@H+]1CCCC(NC(=O)COCC2=C(C(=O)[O-])N=CO2)C1	REAL300004560146	0	47	0.0	-85.41	375.13	2.82	-82.59
COCC[N@H+]1CCCC(NC(=O)COCC2=C(C(=O)[O-])N=CO2)C1	REAL300004560146	1	47	0.0	-84.68	375.16	2.80	-81.88
COCC[N@@H+]1CCCC(NC(=O)C=CC2=CC=C(C(=O)[O-])O2)C1	REAL300004560147	0	45	0.0	-71.06	362.97	6.88	-64.18
COCC[N@H+]1CCCC(NC(=O)C=CC2=CC=C(C(=O)[O-])O2)C1	REAL300004560147	1	45	0.0	-71.72	367.00	6.34	-65.38
COCC[N@@H+]1CCCC(NC(=O)C2=CC=C(C)C(C(=O)[O-])=C2)C1	REAL300004560148	0	47	0.0	-88.02	362.32	7.69	-80.33
COCC[N@H+]1CCCC(NC(=O)C2=CC=C(C)C(C(=O)[O-])=C2)C1	REAL300004560148	1	47	0.0	-87.86	366.46	7.17	-80.69
COCC[N@@H+]1CCCC(NC(=O)C2=CN=CC(C(=O)[O-])=C2)C1	REAL300004560149	0	43	0.0	-78.65	341.54	4.75	-73.90
COCC[N@H+]1CCCC(NC(=O)C2=CN=CC(C(=O)[O-])=C2)C1	REAL300004560149	1	43	0.0	-78.96	337.54	5.26	-73.70
COCC[N@@H+]1CCCC(NC(=O)C2=CC(C(=O)[O-])=CN=C2C)C1	REAL300004560150	0	46	0.0	-62.05	357.62	5.40	-56.65
COCC[N@H+]1CCCC(NC(=O)C2=CC(C(=O)[O-])=CN=C2C)C1	REAL300004560150	1	46	0.0	-61.90	353.81	5.92	-55.98
COCC[N@@H+]1CCCC(NC(=O)CN2C=CC(C(=O)[O-])=N2)C1	REAL300004560151	0	44	0.0	-95.23	348.42	5.24	-89.99
COCC[N@H+]1CCCC(NC(=O)CN2C=CC(C(=O)[O-])=N2)C1	REAL300004560151	1	44	0.0	-96.59	348.46	5.21	-91.38
COCC[N@@H+]1CCCC(NC(=O)CCCN2C=CC(C(=O)[O-])=N2)C1	REAL300004560152	0	50	0.0	-95.14	392.04	6.61	-88.53
COCC[N@H+]1CCCC(NC(=O)CCCN2C=CC(C(=O)[O-])=N2)C1	REAL300004560152	1	50	0.0	-95.83	392.04	6.59	-89.24
COCC[N@@H+]1CCCC(NC(=O)[C@H]2CC[C@@H](CCC(=O)[O-])O2)C1	REAL300004560153	0	51	0.0	-83.69	390.22	6.48	-77.21
COCC[N@H+]1CCCC(NC(=O)[C@H]2CC[C@@H](CCC(=O)[O-])O2)C1	REAL300004560153	1	51	0.0	-84.51	386.20	7.00	-77.51
COCC[N@@H+]1CCCC(NC(=O)CC[C@@H]2C[C@H](C(=O)[O-])CO2)C1	REAL300004560154	0	51	0.0	-75.77	385.20	5.88	-69.89
COCC[N@H+]1CCCC(NC(=O)CC[C@@H]2C[C@H](C(=O)[O-])CO2)C1	REAL300004560154	1	51	0.0	-75.42	389.23	5.34	-70.08
COCC[N@@H+]1CCCC(NC(=O)C2=C(C)C=C(C(=O)[O-])O2)C1	REAL300004560155	0	44	0.0	-63.35	350.61	5.62	-57.73
COCC[N@H+]1CCCC(NC(=O)C2=C(C)C=C(C(=O)[O-])O2)C1	REAL300004560155	1	44	0.0	-63.24	346.61	6.13	-57.11
COCC[N@@H+]1CCCC(NC(=O)[C@@H]2C3C=CC(CC3)[C@@H]2C(=O)[O-])C1	REAL300004560156	0	52	0.0	-61.49	377.37	7.45	-54.04
COCC[N@H+]1CCCC(NC(=O)[C@@H]2C3C=CC(CC3)[C@@H]2C(=O)[O-])C1	REAL300004560156	1	52	0.0	-46.21	369.39	7.86	-38.35
COCC[N@@H+]1CCCC(NC(=O)[C@H]2CCCC[C@H]2C(=O)[O-])C1	REAL300004560157	0	50	0.0	-74.86	359.78	7.29	-67.57
COCC[N@H+]1CCCC(NC(=O)[C@H]2CCCC[C@H]2C(=O)[O-])C1	REAL300004560157	1	50	0.0	-79.90	362.39	7.06	-72.84
COCC[N@@H+]1CCCC(NC(=O)CN2CCCC(C(=O)[O-])C2)C1	REAL300004560158	1	52	0.0	-79.26	382.03	5.15	-74.11
COCC[N@H+]1CCCC(NC(=O)CN2CCCC(C(=O)[O-])C2)C1	REAL300004560158	1	52	0.0	-76.72	381.29	4.22	-72.50
COCC[N@@H+]1CCCC(NC(=O)C2(C(=O)[O-])CC2C2=CC=CC=C2)C1	REAL300004560159	0	51	0.0	-52.95	386.97	8.66	-44.29
COCC[N@H+]1CCCC(NC(=O)C2(C(=O)[O-])CC2C2=CC=CC=C2)C1	REAL300004560159	1	51	0.0	-49.57	382.29	8.87	-40.70
COCC[N@@H+]1CCCC(NC(=O)C2=C(CC(=O)[O-])C3=CC=CC=C3N2)C1	REAL300004560160	0	51	0.0	-84.90	394.51	7.79	-77.11
COCC[N@H+]1CCCC(NC(=O)C2=C(CC(=O)[O-])C3=CC=CC=C3N2)C1	REAL300004560160	1	51	0.0	-85.12	394.52	7.76	-77.36
COCC[N@@H+]1CCCC(NC(=O)CN2C=C(C(=O)[O-])C3=CC=CC=C32)C1	REAL300004560161	0	51	0.0	-95.75	400.37	9.20	-86.55
COCC[N@H+]1CCCC(NC(=O)CN2C=C(C(=O)[O-])C3=CC=CC=C32)C1	REAL300004560161	1	51	0.0	-95.21	404.41	8.66	-86.55
COCC[N@@H+]1CCCC(NC(=O)C2CC3(CC3C(=O)[O-])C2)C1	REAL300004560162	0	48	0.0	-72.33	367.26	7.50	-64.83
COCC[N@H+]1CCCC(NC(=O)C2CC3(CC3C(=O)[O-])C2)C1	REAL300004560162	1	48	0.0	-66.83	364.78	7.40	-59.43
COCC[N@@H+]1CCCC(NC(=O)[C@H]2C[C@]2(C(=O)[O-])C(C)C)C1	REAL300004560163	0	50	0.0	-78.69	373.80	8.21	-70.48
COCC[N@H+]1CCCC(NC(=O)[C@H]2C[C@]2(C(=O)[O-])C(C)C)C1	REAL300004560163	1	50	0.0	-80.41	374.12	7.81	-72.60
COCC[N@@H+]1CCCC(NC(=O)C2=CC(C(=O)[O-])=CC=C2C)C1	REAL300004560164	0	47	0.0	-62.57	358.34	7.73	-54.84
COCC[N@H+]1CCCC(NC(=O)C2=CC(C(=O)[O-])=CC=C2C)C1	REAL300004560164	1	47	0.0	-62.76	358.36	7.73	-55.03
COCC[N@@H+]1CCCC(NC(=O)C2=C(C(=O)[O-])SC=C2)C1	REAL300004560165	0	41	0.0	-82.75	333.92	6.48	-76.27
COCC[N@H+]1CCCC(NC(=O)C2=C(C(=O)[O-])SC=C2)C1	REAL300004560165	1	41	0.0	-84.24	330.16	6.98	-77.26
COCC[N@@H+]1CCCC(NC(=O)C2=CN=CC(C(=O)[O-])=C2C)C1	REAL300004560166	0	46	0.0	-76.15	347.77	5.83	-70.32
COCC[N@H+]1CCCC(NC(=O)C2=CN=CC(C(=O)[O-])=C2C)C1	REAL300004560166	1	46	0.0	-76.76	348.00	5.82	-70.94
COCC[N@@H+]1CCCC(NC(=O)C2=CC=C(C(=O)[O-])C=C2C)C1	REAL300004560167	0	47	0.0	-76.57	362.34	7.18	-69.39
COCC[N@H+]1CCCC(NC(=O)C2=CC=C(C(=O)[O-])C=C2C)C1	REAL300004560167	1	47	0.0	-76.67	358.37	7.73	-68.94
COCC[N@@H+]1CCCC(NC(=O)C2=CC=C(C(=O)[O-])C=C2Cl)C1	REAL300004560168	0	44	0.0	-75.12	354.84	7.59	-67.53
COCC[N@H+]1CCCC(NC(=O)C2=CC=C(C(=O)[O-])C=C2Cl)C1	REAL300004560168	1	44	0.0	-75.62	354.85	7.56	-68.06
COCC[N@@H+]1CCCC(NC(=O)C2CC3(CC(C(=O)[O-])C3)C2)C1	REAL300004560169	0	51	0.0	-78.23	383.29	7.93	-70.30
COCC[N@H+]1CCCC(NC(=O)C2CC3(CC(C(=O)[O-])C3)C2)C1	REAL300004560169	1	51	0.0	-76.56	383.00	7.90	-68.66
COCC[N@@H+]1CCCC(NC(=O)C2=CC(OC)=CC(C(=O)[O-])=N2)C1	REAL300004560170	0	47	0.0	-58.88	370.21	4.67	-54.21
COCC[N@H+]1CCCC(NC(=O)C2=CC(OC)=CC(C(=O)[O-])=N2)C1	REAL300004560170	1	47	0.0	-59.04	370.21	4.66	-54.38
COCC[N@@H+]1CCCC(NC(=O)C2=CC=C(C(=O)[O-])N2C)C1	REAL300004560171	0	45	0.0	-76.72	349.08	5.75	-70.97
COCC[N@H+]1CCCC(NC(=O)C2=CC=C(C(=O)[O-])N2C)C1	REAL300004560171	1	45	0.0	-77.08	344.92	6.24	-70.84
COCC[N@@H+]1CCCC(NC(=O)C2=CC=C(CCC(=O)[O-])C=C2)C1	REAL300004560172	0	50	0.0	-75.38	385.92	8.66	-66.72
COCC[N@H+]1CCCC(NC(=O)C2=CC=C(CCC(=O)[O-])C=C2)C1	REAL300004560172	1	50	0.0	-75.58	389.97	8.11	-67.47
COCC[N@@H+]1CCCC(NC(=O)C2=C(C(=O)[O-])C(C)=NN2)C1	REAL300004560173	0	44	0.0	-78.98	341.91	4.36	-74.62
COCC[N@H+]1CCCC(NC(=O)C2=C(C(=O)[O-])C(C)=NN2)C1	REAL300004560173	1	44	0.0	-79.40	337.91	4.87	-74.53
COCC[N@@H+]1CCCC(NC(=O)C2CC3(C2)C(C(=O)[O-])C3(F)F)C1	REAL300004560174	0	48	0.0	-70.07	376.02	7.55	-62.52
COCC[N@H+]1CCCC(NC(=O)C2CC3(C2)C(C(=O)[O-])C3(F)F)C1	REAL300004560174	1	48	0.0	-65.67	376.47	7.55	-58.12
COCC[N@@H+]1CCCC(NC(=O)C2=CSC(C(=O)[O-])=N2)C1	REAL300004560175	0	40	0.0	-59.41	336.06	3.69	-55.72
COCC[N@H+]1CCCC(NC(=O)C2=CSC(C(=O)[O-])=N2)C1	REAL300004560175	1	40	0.0	-59.20	336.07	3.68	-55.52
COCC[N@@H+]1CCCC(NC(=O)C2=C(C)SC(C(=O)[O-])=C2)C1	REAL300004560176	0	44	0.0	-64.53	356.80	6.40	-58.13
COCC[N@H+]1CCCC(NC(=O)C2=C(C)SC(C(=O)[O-])=C2)C1	REAL300004560176	1	44	0.0	-64.52	355.64	6.38	-58.14
COCC[N@@H+]1CCCC(NC(=O)C2=CC3=C(SC(C(=O)[O-])=C3)S2)C1	REAL300004560177	1	44	0.0	-77.22	376.19	7.13	-70.09
COCC[N@H+]1CCCC(NC(=O)C2=CC3=C(SC(C(=O)[O-])=C3)S2)C1	REAL300004560177	1	44	0.0	-77.78	372.19	7.63	-70.15
COCC[N@@H+]1CCCC(NC(=O)C2=CC(OC)=CC(C(=O)[O-])=C2Cl)C1	REAL300004560178	0	48	0.0	-79.54	380.09	6.76	-72.78
COCC[N@H+]1CCCC(NC(=O)C2=CC(OC)=CC(C(=O)[O-])=C2Cl)C1	REAL300004560178	1	48	0.0	-79.99	380.07	6.73	-73.26
COCC[N@@H+]1CCCC(NC(=O)C2=C(F)C=CC(C(=O)[O-])=C2C)C1	REAL300004560179	0	47	0.0	-66.46	366.30	7.37	-59.09
COCC[N@H+]1CCCC(NC(=O)C2=C(F)C=CC(C(=O)[O-])=C2C)C1	REAL300004560179	1	47	0.0	-67.22	370.31	6.82	-60.40
COCC[N@@H+]1CCCC(NC(=O)C2=CC3=C(C(=O)[O-])C=CC=C3S2)C1	REAL300004560180	1	47	0.0	-84.52	381.55	7.82	-76.70
COCC[N@H+]1CCCC(NC(=O)C2=CC3=C(C(=O)[O-])C=CC=C3S2)C1	REAL300004560180	1	47	0.0	-85.46	377.54	8.32	-77.14
COCC[N@@H+]1CCCC(NC(=O)CCC2=CC=CN=C2C(=O)[O-])C1	REAL300004560181	0	49	0.0	-74.69	375.24	6.53	-68.16
COCC[N@H+]1CCCC(NC(=O)CCC2=CC=CN=C2C(=O)[O-])C1	REAL300004560181	1	49	0.0	-77.46	380.06	5.98	-71.48
COCC[N@@H+]1CCCC(NC(=O)C23CC(C(=O)[O-])(C2)CO3)C1	REAL300004560182	0	46	0.0	-69.39	356.60	4.12	-65.27
COCC[N@H+]1CCCC(NC(=O)C23CC(C(=O)[O-])(C2)CO3)C1	REAL300004560182	1	46	0.0	-69.20	356.28	4.11	-65.09
COCC[N@@H+]1CCCC(NC(=O)/C=C/C2=CC=C(C(=O)[O-])C=C2)C1	REAL300004560183	0	48	0.0	-80.10	380.90	7.73	-72.37
COCC[N@H+]1CCCC(NC(=O)/C=C/C2=CC=C(C(=O)[O-])C=C2)C1	REAL300004560183	1	48	0.0	-80.06	380.90	7.72	-72.34
COCC[N@@H+]1CCCC(NC(=O)C2(C(=O)[O-])CC3(CCC3)C2)C1	REAL300004560184	0	51	0.0	-54.53	379.88	7.45	-47.08
COCC[N@H+]1CCCC(NC(=O)C2(C(=O)[O-])CC3(CCC3)C2)C1	REAL300004560184	1	51	0.0	-55.27	380.14	7.23	-48.04
COCC[N@@H+]1CCCC(NC(=O)C2=C(C(=O)[O-])C=NN2C)C1	REAL300004560185	0	44	0.0	-70.71	352.45	3.95	-66.76
COCC[N@H+]1CCCC(NC(=O)C2=C(C(=O)[O-])C=NN2C)C1	REAL300004560185	1	44	0.0	-69.51	352.44	3.94	-65.57
COCC[N@@H+]1CCCC(NC(=O)C2=CC3=C(N2)C(C(=O)[O-])=CS3)C1	REAL300004560186	0	45	0.0	-65.78	371.55	5.56	-60.22
COCC[N@H+]1CCCC(NC(=O)C2=CC3=C(N2)C(C(=O)[O-])=CS3)C1	REAL300004560186	1	45	0.0	-65.50	367.54	6.06	-59.44
COCC[N@@H+]1CCCC(NC(=O)C2=CC3=C(C=C(C(=O)[O-])S3)N2)C1	REAL300004560187	0	45	0.0	-77.72	371.75	5.70	-72.02
COCC[N@H+]1CCCC(NC(=O)C2=CC3=C(C=C(C(=O)[O-])S3)N2)C1	REAL300004560187	1	45	0.0	-77.99	367.73	6.20	-71.79
COCC[N@@H+]1CCCC(NC(=O)C2=CC3=C(N2)C(C(=O)[O-])=CO3)C1	REAL300004560188	0	45	0.0	-67.59	362.90	4.70	-62.89
COCC[N@H+]1CCCC(NC(=O)C2=CC3=C(N2)C(C(=O)[O-])=CO3)C1	REAL300004560188	1	45	0.0	-67.51	358.90	5.20	-62.31
COCC[N@@H+]1CCCC(NC(=O)C2=CC=CC(C(=O)[O-])=C2C)C1	REAL300004560189	0	47	0.0	-83.71	356.51	7.09	-76.62
COCC[N@H+]1CCCC(NC(=O)C2=CC=CC(C(=O)[O-])=C2C)C1	REAL300004560189	1	47	0.0	-84.16	352.53	7.62	-76.54
COCC[N@@H+]1CCCC(NC(=O)C=CC2=CC=C(C(=O)[O-])N=C2)C1	REAL300004560190	0	47	0.0	-81.35	376.67	5.95	-75.40
COCC[N@H+]1CCCC(NC(=O)C=CC2=CC=C(C(=O)[O-])N=C2)C1	REAL300004560190	1	47	0.0	-81.58	372.67	6.46	-75.12
COCC[N@@H+]1CCCC(NC(=O)C2=CC(C(=O)[O-])=CS2)C1	REAL300004560191	0	41	0.0	-81.19	335.58	6.10	-75.09
COCC[N@H+]1CCCC(NC(=O)C2=CC(C(=O)[O-])=CS2)C1	REAL300004560191	1	41	0.0	-81.45	335.58	6.07	-75.38
COCC[N@@H+]1CCCC(NC(=O)[C@@H]2[C@H]3CC[C@H](O3)[C@@H]2C(=O)[O-])C1	REAL300004560192	0	49	0.0	-71.26	366.66	4.88	-66.38
COCC[N@H+]1CCCC(NC(=O)[C@@H]2[C@H]3CC[C@H](O3)[C@@H]2C(=O)[O-])C1	REAL300004560192	1	49	0.0	-65.38	366.79	4.82	-60.56
COCC[N@@H+]1CCCC(NC(=O)C2=CC=CC3=C(C(=O)[O-])C=CC=C23)C1	REAL300004560193	0	50	0.0	-83.34	382.38	8.62	-74.72
COCC[N@H+]1CCCC(NC(=O)C2=CC=CC3=C(C(=O)[O-])C=CC=C23)C1	REAL300004560193	1	50	0.0	-84.00	378.38	9.12	-74.88
COCC[N@@H+]1CCCC(NC(=O)[C@@]2(C(C)C)C[C@H]2C(=O)[O-])C1	REAL300004560194	0	50	0.0	-55.72	375.31	6.62	-49.10
COCC[N@H+]1CCCC(NC(=O)[C@@]2(C(C)C)C[C@H]2C(=O)[O-])C1	REAL300004560194	1	50	0.0	-55.09	372.09	7.18	-47.91
COCC[N@@H+]1CCCC(NC(=O)CC2=CC=C(C(=O)[O-])C=C2C)C1	REAL300004560195	0	50	0.0	-89.54	384.13	8.26	-81.28
COCC[N@H+]1CCCC(NC(=O)CC2=CC=C(C(=O)[O-])C=C2C)C1	REAL300004560195	1	50	0.0	-88.68	387.77	7.67	-81.01
COCC[N@@H+]1CCCC(NC(=O)CC2=CC(C(=O)[O-])=CS2)C1	REAL300004560196	0	44	0.0	-84.54	358.57	6.89	-77.65
COCC[N@H+]1CCCC(NC(=O)CC2=CC(C(=O)[O-])=CS2)C1	REAL300004560196	1	44	0.0	-84.13	358.58	6.87	-77.26
COCC[N@@H+]1CCCC(NC(=O)CC2=CC=C(C(=O)[O-])C(F)=C2)C1	REAL300004560197	0	47	0.0	-90.68	371.57	7.77	-82.91
COCC[N@H+]1CCCC(NC(=O)CC2=CC=C(C(=O)[O-])C(F)=C2)C1	REAL300004560197	1	47	0.0	-91.17	371.57	7.75	-83.42
COCC[N@@H+]1CCCC(NC(=O)C2=C3CCCCC3=C(C(=O)[O-])S2)C1	REAL300004560198	0	51	0.0	-68.85	395.37	8.08	-60.77
COCC[N@H+]1CCCC(NC(=O)C2=C3CCCCC3=C(C(=O)[O-])S2)C1	REAL300004560198	1	51	0.0	-68.85	391.36	8.58	-60.27
COCC[N@@H+]1CCCC(NC(=O)C23CCC(C(=O)[O-])(CC2)CC3)C1	REAL300004560199	0	54	0.0	-78.23	389.95	7.44	-70.79
COCC[N@H+]1CCCC(NC(=O)C23CCC(C(=O)[O-])(CC2)CC3)C1	REAL300004560199	1	54	0.0	-78.48	389.96	7.44	-71.04
COC1(C(F)(F)F)CCN(C(=O)C[N@@H+]2CCCC(C(=O)[O-])C2)CC1	REAL300004560277	0	47	0.0	-49.63	352.74	7.29	-42.34
COC1(C(F)(F)F)CCN(C(=O)C[N@H+]2CCCC(C(=O)[O-])C2)CC1	REAL300004560277	1	47	0.0	-49.76	346.58	7.44	-42.32
O=C([O-])C1CCC[N@@H+](CC(=O)N2CCC(O)C23CCCCC3)C1	REAL300004560389	0	51	0.0	-51.41	350.77	6.18	-45.23
O=C([O-])C1CCC[N@H+](CC(=O)N2CCC(O)C23CCCCC3)C1	REAL300004560389	1	51	0.0	-50.30	351.82	6.21	-44.09
CN1CC(NC(=O)C[N@@H+]2CCCC(C(=O)[O-])C2)CC2=CC=CC=C21	REAL300004560499	0	49	0.0	-50.75	367.93	7.28	-43.47
CN1CC(NC(=O)C[N@H+]2CCCC(C(=O)[O-])C2)CC2=CC=CC=C21	REAL300004560499	1	49	0.0	-51.03	362.48	7.31	-43.72
C[NH+]1CCC2(CC1)CN(C(=O)C1=CC=C(C(=O)[O-])C=C1)CC1=CC=CC=C12	REAL300004560547	0	51	0.0	-74.20	378.10	11.63	-62.57
C[NH+]1CCC2(CC1)CN(C(=O)C1=CC=CC(OCC(=O)[O-])=C1)CC1=CC=CC=C12	REAL300004560548	0	55	0.0	-72.67	411.25	11.95	-60.72
C[NH+]1CCC2(CC1)CN(C(=O)C1=CC=CC(C(=O)[O-])=C1)CC1=CC=CC=C12	REAL300004560549	0	51	0.0	-74.39	380.19	11.68	-62.71
C[NH+]1CCC2(CC1)CN(C(=O)C1=CC=C(C(=O)[O-])S1)CC1=CC=CC=C12	REAL300004560550	0	48	0.0	-73.55	372.27	10.83	-62.72
C[NH+]1CCC2(CC1)CN(C(=O)C1=CC=CC(C(=O)[O-])=N1)CC1=CC=CC=C12	REAL300004560551	0	50	0.0	-76.08	375.47	10.77	-65.31
C[NH+]1CCC2(CC1)CN(C(=O)CCC1=CC=C(C(=O)[O-])C=C1)CC1=CC=CC=C12	REAL300004560552	0	57	0.0	-78.32	426.50	13.54	-64.78
C[NH+]1CCC2(CC1)CN(C(=O)C1=CC=NC(C(=O)[O-])=C1)CC1=CC=CC=C12	REAL300004560553	0	50	0.0	-77.42	375.98	9.92	-67.50
C[NH+]1CCC2(CC1)CN(C(=O)C=CC1=CC=C(C(=O)[O-])C=C1)CC1=CC=CC=C12	REAL300004560554	0	55	0.0	-77.20	414.17	13.19	-64.01
C[NH+]1CCC2(CC1)CN(C(=O)C1=CC=C(C(=O)[O-])O1)CC1=CC=CC=C12	REAL300004560555	0	48	0.0	-72.88	363.90	10.41	-62.47
C[NH+]1CCC2(CC1)CN(C(=O)CCC1=CC=CC=C1C(=O)[O-])CC1=CC=CC=C12	REAL300004560556	0	57	0.0	-67.41	417.87	13.29	-54.12
C[NH+]1CCC2(CC1)CN(C(=O)CC1=CC=CC(C(=O)[O-])=C1)CC1=CC=CC=C12	REAL300004560557	0	54	0.0	-73.10	405.09	12.69	-60.41
C[NH+]1CCC2(CC1)CN(C(=O)C1(C(=O)[O-])CC1)CC1=CC=CC=C12	REAL300004560558	0	48	0.0	-56.51	337.20	9.58	-46.93
C[NH+]1CCC2(CC1)CN(C(=O)C1(C(=O)[O-])CC1)CC1=CC=CC=C12	REAL300004560559	0	48	0.0	-56.51	337.20	9.58	-46.93
C[NH+]1CCC2(CC1)CN(C(=O)C1CCCC(C(=O)[O-])C1)CC1=CC=CC=C12	REAL300004560560	0	57	0.0	-73.20	395.57	11.78	-61.42
C[NH+]1CCC2(CC1)CN(C(=O)C1=CC=C(C(=O)[O-])N=C1)CC1=CC=CC=C12	REAL300004560561	0	50	0.0	-76.88	375.90	9.87	-67.01
C[NH+]1CCC2(CC1)CN(C(=O)C1=CC=C(C(=O)[O-])C=N1)CC1=CC=CC=C12	REAL300004560562	0	50	0.0	-68.83	374.75	10.78	-58.05
C[NH+]1CCC2(CC1)CN(C(=O)CC(C)(C)CC(=O)[O-])CC1=CC=CC=C12	REAL300004560563	0	56	0.0	-68.47	389.61	11.48	-56.99
C[NH+]1CCC2(CC1)CN(C(=O)C1=CC=C(C(=O)[O-])C=C1F)CC1=CC=CC=C12	REAL300004560564	0	51	0.0	-71.50	386.80	11.73	-59.77
C[NH+]1CCC2(CC1)CN(C(=O)C1=CN=C(C(=O)[O-])C=N1)CC1=CC=CC=C12	REAL300004560565	0	49	0.0	-70.44	370.10	8.96	-61.48
C[NH+]1CCC2(CC1)CN(C(=O)[C@H]1CC[C@H](C(=O)[O-])CC1)CC1=CC=CC=C12	REAL300004560566	0	57	0.0	-71.50	404.77	12.06	-59.44
C[NH+]1CCC2(CC1)CN(C(=O)C1CCC(C(=O)[O-])CC1)CC1=CC=CC=C12	REAL300004560567	0	57	0.0	-72.00	394.41	11.74	-60.26
C[NH+]1CCC2(CC1)CN(C(=O)CC1=CC=C(C(=O)[O-])C=C1)CC1=CC=CC=C12	REAL300004560568	0	54	0.0	-77.12	405.10	12.71	-64.41
C[NH+]1CCC2(CC1)CN(C(=O)CN1C=C(C(=O)[O-])N=N1)CC1=CC=CC=C12	REAL300004560569	0	50	0.0	-77.55	382.27	8.66	-68.89
CC1=NC(C(=O)N2CC3=CC=CC=C3C3(CC[NH+](C)CC3)C2)=CC=C1C(=O)[O-]	REAL300004560570	0	53	0.0	-67.71	390.64	11.23	-56.48
C[NH+]1CCC2(CC1)CN(C(=O)C1=CC=C(C(=O)[O-])C=C1)CC1=CC=CC=C12	REAL300004560571	0	51	0.0	-74.20	378.10	11.63	-62.57
C[NH+]1CCC2(CC1)CN(C(=O)[C@H]1CC[C@@H](C(=O)[O-])C1)CC1=CC=CC=C12	REAL300004560572	0	54	0.0	-72.60	387.79	11.50	-61.10
C[NH+]1CCC2(CC1)CN(C(=O)C1=CC=CC(CC(=O)[O-])=C1)CC1=CC=CC=C12	REAL300004560573	0	54	0.0	-70.95	400.71	12.37	-58.58
C[NH+]1CCC2(CC1)CN(C(=O)C1=C(CC(=O)[O-])OC=C1)CC1=CC=CC=C12	REAL300004560574	0	51	0.0	-70.38	383.52	10.69	-59.69
CC1=COC(CC(=O)[O-])=C1C(=O)N1CC2=CC=CC=C2C2(CC[NH+](C)CC2)C1	REAL300004560575	0	54	0.0	-71.26	406.00	11.35	-59.91
C[NH+]1CCC2(CC1)CN(C(=O)C1=CC(C(=O)[O-])=CC=N1)CC1=CC=CC=C12	REAL300004560576	0	50	0.0	-69.26	374.84	10.80	-58.46
C[NH+]1CCC2(CC1)CN(C(=O)C13CC(C(=O)[O-])(C1)C3)CC1=CC=CC=C12	REAL300004560577	0	52	0.0	-72.49	378.80	11.35	-61.14
C[NH+]1CCC2(CC1)CN(C(=O)C1(C(=O)[O-])CCC1)CC1=CC=CC=C12	REAL300004560578	0	51	0.0	-64.60	363.89	10.56	-54.04
C[NH+]1CCC2(CC1)CN(C(=O)C(C)(C)C(=O)[O-])CC1=CC=CC=C12	REAL300004560579	0	50	0.0	-69.53	351.08	10.62	-58.91
C[NH+]1CCC2(CC1)CN(C(=O)CC1CCC(C(=O)[O-])CC1)CC1=CC=CC=C12	REAL300004560580	0	60	0.0	-69.47	418.19	12.74	-56.73
C[NH+]1CCC2(CC1)CN(C(=O)C13CCC(C(=O)[O-])(CC1)C3)CC1=CC=CC=C12	REAL300004560581	0	58	0.0	-75.26	406.26	12.08	-63.18
C[NH+]1CCC2(CC1)CN(C(=O)C13CCC(C(=O)[O-])(CC1)CC3)CC1=CC=CC=C12	REAL300004560582	0	61	0.0	-74.87	414.97	12.36	-62.51
C[NH+]1CCC2(CC1)CN(C(=O)CC(C)(C)CC(=O)[O-])CC1=CC=CC=C12	REAL300004560583	0	56	0.0	-68.47	389.61	11.48	-56.99
C[NH+]1CCC2(CC1)CN(C(=O)CCCC(=O)[O-])CC1=CC=CC=C12	REAL300004560584	0	50	0.0	-70.01	367.26	10.64	-59.37
CC(CC(=O)[O-])CC(=O)N1CC2=CC=CC=C2C2(CC[NH+](C)CC2)C1	REAL300004560585	0	53	0.0	-69.11	379.87	11.10	-58.01
C[NH+]1CCC2(CC1)CN(C(=O)C1=NOC(C(=O)[O-])=C1)CC1=CC=CC=C12	REAL300004560586	0	47	0.0	-66.19	358.53	9.85	-56.34
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C[NH+]1CCC2(CC1)CN(C(=O)CN1C=C(C(=O)[O-])C=N1)CC1=CC=CC=C12	REAL300004560590	0	51	0.0	-75.18	387.29	10.11	-65.07
C[NH+]1CCC2(CC1)CN(C(=O)C1=CC=C(C=CC(=O)[O-])O1)CC1=CC=CC=C12	REAL300004560591	0	52	0.0	-75.45	397.04	11.59	-63.86
C[NH+]1CCC2(CC1)CN(C(=O)C1(C(=O)[O-])CC3(CCC3)C1)CC1=CC=CC=C12	REAL300004560592	0	58	0.0	-63.75	408.24	12.27	-51.48
C[NH+]1CCC2(CC1)CN(C(=O)C1=CC=C(OCC(=O)[O-])C=C1)CC1=CC=CC=C12	REAL300004560593	0	55	0.0	-73.12	409.11	11.90	-61.22
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C[NH+]1CCC2(CC1)CN(C(=O)CCC1=CC=CN=C1C(=O)[O-])CC1=CC=CC=C12	REAL300004560647	0	56	0.0	-71.68	414.02	11.51	-60.17
C[NH+]1CCC2(CC1)CN(C(=O)C13CC(C(=O)[O-])(C1)CO3)CC1=CC=CC=C12	REAL300004560648	0	53	0.0	-68.88	387.82	9.85	-59.03
CC(C(=O)[O-])C(=O)N1CC2=CC=CC=C2C2(CC[NH+](C)CC2)C1	REAL300004560649	0	47	0.0	-68.18	336.98	10.34	-57.84
C[NH+]1CCC2(CC1)CN(C(=O)/C=C/C1=CC=C(C(=O)[O-])C=C1)CC1=CC=CC=C12	REAL300004560650	0	55	0.0	-77.15	413.85	13.20	-63.95
CC1CC1(C(=O)[O-])C(=O)N1CC2=CC=CC=C2C2(CC[NH+](C)CC2)C1	REAL300004560651	0	51	0.0	-72.34	370.91	10.79	-61.55
C[NH+]1CCC2(CC1)CN(C(=O)C1(C(=O)[O-])CC3(CCC3)C1)CC1=CC=CC=C12	REAL300004560652	0	58	0.0	-63.75	408.24	12.27	-51.48
CN1N=CC(C(=O)[O-])=C1C(=O)N1CC2=CC=CC=C2C2(CC[NH+](C)CC2)C1	REAL300004560653	0	51	0.0	-77.47	384.08	9.27	-68.20
C[NH+]1CCC2(CC1)CN(C(=O)C1=CC3=C(N1)C(C(=O)[O-])=CO3)CC1=CC=CC=C12	REAL300004560654	0	52	0.0	-74.72	393.20	10.35	-64.37
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C[NH+]1CCC2(CC1)CN(C(=O)C=CC1=CC=C(C(=O)[O-])N=C1)CC1=CC=CC=C12	REAL300004560656	0	54	0.0	-79.55	409.94	11.41	-68.14
C=C1CCC1(C(=O)[O-])C(=O)N1CC2=CC=CC=C2C2(CC[NH+](C)CC2)C1	REAL300004560657	0	52	0.0	-64.64	370.92	10.77	-53.87
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C[NH+]1CCC2(CC1)CN(C(=O)[C@@H]1[C@H]3CC[C@H](O3)[C@@H]1C(=O)[O-])CC1=CC=CC=C12	REAL300004560659	0	56	0.0	-55.94	393.55	10.17	-45.77
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C[NH+]1CCC2(CC1)CN(C(=O)CC1=CC(C(=O)[O-])=CS1)CC1=CC=CC=C12	REAL300004560662	0	51	0.0	-76.54	396.79	11.84	-64.70
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CCCN(C(=O)C1CC(C)(C(=O)[O-])C1)C1CCC[N@H+](CC2=CC=CC=C2)C1	REAL300004564458	0	59	0.0	-78.65	432.34	12.83	-65.82
CCCN(C(=O)C1CC(C)(C(=O)[O-])C1)C1CCC[N@@H+](CC2=CC=CC=C2)C1	REAL300004564458	1	59	0.0	-78.78	430.76	12.80	-65.98
CCCN(C(=O)C1=CC(C(=O)[O-])=NN1)C1CCC[N@H+](CC2=CC=CC=C2)C1	REAL300004564459	0	53	0.0	-76.86	400.78	10.44	-66.42
CCCN(C(=O)C1=CC(C(=O)[O-])=NN1)C1CCC[N@@H+](CC2=CC=CC=C2)C1	REAL300004564459	1	53	0.0	-73.29	382.20	10.17	-63.12
CCCN(C(=O)C1=CN=CC(C(=O)[O-])=C1C)C1CCC[N@H+](CC2=CC=CC=C2)C1	REAL300004564460	0	58	0.0	-72.27	435.52	12.14	-60.13
CCCN(C(=O)C1=CN=CC(C(=O)[O-])=C1C)C1CCC[N@@H+](CC2=CC=CC=C2)C1	REAL300004564460	1	58	0.0	-65.07	414.20	11.80	-53.27
CCCC(C(=O)[O-])C(=O)N(CCC)C1CCC[N@H+](CC2=CC=CC=C2)C1	REAL300004564461	0	58	0.0	-58.20	395.75	12.73	-45.47
CCCC(C(=O)[O-])C(=O)N(CCC)C1CCC[N@@H+](CC2=CC=CC=C2)C1	REAL300004564461	1	58	0.0	-55.79	396.06	12.60	-43.19
CCCN(C(=O)C1=CC=C(C(=O)[O-])C=C1C)C1CCC[N@H+](CC2=CC=CC=C2)C1	REAL300004564462	0	59	0.0	-73.86	446.09	14.11	-59.75
CCCN(C(=O)C1=CC=C(C(=O)[O-])C=C1C)C1CCC[N@@H+](CC2=CC=CC=C2)C1	REAL300004564462	1	59	0.0	-71.55	423.97	13.78	-57.77
CCCN(C(=O)C1CC2(CC(C(=O)[O-])C2)C1)C1CCC[N@H+](CC2=CC=CC=C2)C1	REAL300004564463	0	63	0.0	-75.90	461.57	14.24	-61.66
CCCN(C(=O)C1CC2(CC(C(=O)[O-])C2)C1)C1CCC[N@@H+](CC2=CC=CC=C2)C1	REAL300004564463	1	63	0.0	-74.96	458.85	14.16	-60.80
CCCN(C(=O)C1=CC=C(C(=O)[O-])N1C)C1CCC[N@H+](CC2=CC=CC=C2)C1	REAL300004564464	0	57	0.0	-71.76	418.69	12.52	-59.24
CCCN(C(=O)C1=CC=C(C(=O)[O-])N1C)C1CCC[N@@H+](CC2=CC=CC=C2)C1	REAL300004564464	1	57	0.0	-70.49	421.08	12.58	-57.91
CCCN(C(=O)CC1(CC(=O)[O-])CC1)C1CCC[N@H+](CC2=CC=CC=C2)C1	REAL300004564465	0	59	0.0	-66.45	439.10	13.53	-52.92
CCCN(C(=O)CC1(CC(=O)[O-])CC1)C1CCC[N@@H+](CC2=CC=CC=C2)C1	REAL300004564465	1	59	0.0	-55.85	436.43	13.51	-42.34
CCCN(C(=O)C1=CSC(C(=O)[O-])=N1)C1CCC[N@H+](CC2=CC=CC=C2)C1	REAL300004564466	0	52	0.0	-58.59	407.16	11.66	-46.93
CCCN(C(=O)C1=CSC(C(=O)[O-])=N1)C1CCC[N@@H+](CC2=CC=CC=C2)C1	REAL300004564466	1	52	0.0	-58.87	407.14	11.66	-47.21
CCCN(C(=O)C(OC)C(=O)[O-])C1CCC[N@H+](CC2=CC=CC=C2)C1	REAL300004564467	0	53	0.0	-62.08	369.35	10.98	-51.10
CCCN(C(=O)C(OC)C(=O)[O-])C1CCC[N@@H+](CC2=CC=CC=C2)C1	REAL300004564467	1	53	0.0	-61.39	376.17	10.88	-50.51
CCCN(C(=O)[C@@]1(C)C[C@H]1C(=O)[O-])C1CCC[N@H+](CC2=CC=CC=C2)C1	REAL300004564468	0	56	0.0	-73.63	385.59	12.21	-61.42
CCCN(C(=O)[C@@]1(C)C[C@H]1C(=O)[O-])C1CCC[N@@H+](CC2=CC=CC=C2)C1	REAL300004564468	1	56	0.0	-53.69	407.44	11.94	-41.75
CCCN(C(=O)C(C)C(=O)[O-])C1CCC[N@H+](CC2=CC=CC=C2)C1	REAL300004564469	0	52	0.0	-70.83	362.30	11.81	-59.02
CCCN(C(=O)C(C)C(=O)[O-])C1CCC[N@@H+](CC2=CC=CC=C2)C1	REAL300004564469	1	52	0.0	-83.19	357.51	11.12	-72.07
CCCN(C(=O)C1=CC=CC(C(=O)[O-])=C1C)C1CCC[N@H+](CC2=CC=CC=C2)C1	REAL300004564470	0	59	0.0	-70.48	440.32	14.08	-56.40
CCCN(C(=O)C1=CC=CC(C(=O)[O-])=C1C)C1CCC[N@@H+](CC2=CC=CC=C2)C1	REAL300004564470	1	59	0.0	-76.09	439.80	14.03	-62.06
CCCN(C(=O)C1=CC(C(=O)[O-])=CS1)C1CCC[N@H+](CC2=CC=CC=C2)C1	REAL300004564471	0	53	0.0	-75.45	390.80	11.87	-63.58
CCCN(C(=O)C1=CC(C(=O)[O-])=CS1)C1CCC[N@@H+](CC2=CC=CC=C2)C1	REAL300004564471	1	53	0.0	-78.85	408.31	12.04	-66.81
CCCN(C(=O)[C@@]1(C(C)C)C[C@H]1C(=O)[O-])C1CCC[N@H+](CC2=CC=CC=C2)C1	REAL300004564472	0	62	0.0	-56.25	411.29	13.17	-43.08
CCCN(C(=O)[C@@]1(C(C)C)C[C@H]1C(=O)[O-])C1CCC[N@@H+](CC2=CC=CC=C2)C1	REAL300004564472	1	62	0.0	-69.53	420.82	13.01	-56.52
CCCN(C(=O)[C@H]1[C@@H](C(=O)[O-])C1(C)C)C1CCC[N@H+](CC2=CC=CC=C2)C1	REAL300004564473	0	59	0.0	-47.62	426.80	12.97	-34.65
CCCN(C(=O)[C@H]1[C@@H](C(=O)[O-])C1(C)C)C1CCC[N@@H+](CC2=CC=CC=C2)C1	REAL300004564473	1	59	0.0	-69.11	406.88	13.31	-55.80
CCN1C=NN=C1C1=CC=CC=C1NC(=O)C[N@@H+]1CCCC(C(=O)[O-])C1	REAL300004564543	0	49	0.0	-50.14	375.88	10.61	-39.53
CCN1C=NN=C1C1=CC=CC=C1NC(=O)C[N@H+]1CCCC(C(=O)[O-])C1	REAL300004564543	1	49	0.0	-46.97	377.97	10.89	-36.08
O=C([O-])C1CCC[N@@H+](CC(=O)N2CCC3=CC=C(O)C=C3C2)C1	REAL300004564639	0	45	0.0	-49.86	344.22	6.78	-43.08
O=C([O-])C1CCC[N@H+](CC(=O)N2CCC3=CC=C(O)C=C3C2)C1	REAL300004564639	1	45	0.0	-50.91	344.10	6.79	-44.12
O=C([O-])C1CCC[N@H+](CC(=O)N2CCC(C3=CN=C4NC=CC=C34)CC2)C1	REAL300004564758	0	53	0.0	-55.72	388.71	9.69	-46.03
O=C([O-])C1CCC[N@@H+](CC(=O)N2CCC(C3=CN=C4NC=CC=C34)CC2)C1	REAL300004564758	1	53	0.0	-58.30	396.22	10.17	-48.13
CN(CC1=CC=CC=C1O)C(=O)C[N@@H+]1CCCC(C(=O)[O-])C1	REAL300004564845	0	44	0.0	-45.30	333.02	6.85	-38.45
CN(CC1=CC=CC=C1O)C(=O)C[N@H+]1CCCC(C(=O)[O-])C1	REAL300004564845	1	44	0.0	-46.65	340.13	6.77	-39.88
CC1=CN2C(=NC(C)=C2CN(C)C(=O)C[N@@H+]2CCCC(C(=O)[O-])C2)S1	REAL300004565009	0	49	0.0	-50.93	380.28	10.47	-40.46
CC1=CN2C(=NC(C)=C2CN(C)C(=O)C[N@H+]2CCCC(C(=O)[O-])C2)S1	REAL300004565009	1	49	0.0	-53.30	386.81	10.36	-42.94
CN(C)C1=C(Cl)C=CC=C1NC(=O)C[N@@H+]1CCCC(C(=O)[O-])C1	REAL300004565125	1	45	0.0	-47.87	351.87	7.30	-40.57
CN(C)C1=C(Cl)C=CC=C1NC(=O)C[N@H+]1CCCC(C(=O)[O-])C1	REAL300004565125	1	45	0.0	-45.99	345.64	7.41	-38.58
CC(CNC(=O)C1=CC=CC(OCC(=O)[O-])=C1)C[NH+]1CCCC1	REAL300004565184	0	47	0.0	-81.33	367.04	8.47	-72.86
CC(CNC(=O)C1=CC=CC=C1SC(C)C(=O)[O-])C[NH+]1CCCC1	REAL300004565185	0	50	0.0	-81.94	388.52	9.95	-71.99
CCOC1=CC(C(=O)NCC(C)C[NH+]2CCCC2)=CC=C1OCC(=O)[O-]	REAL300004565186	0	54	0.0	-79.89	418.02	9.15	-70.74
CC(CNC(=O)CCC1=CC=C(C(=O)[O-])C=C1)C[NH+]1CCCC1	REAL300004565187	0	49	0.0	-77.11	381.70	9.68	-67.43
CC(CNC(=O)C=CC1=CC=C(C(=O)[O-])C=C1)C[NH+]1CCCC1	REAL300004565188	0	47	0.0	-76.58	369.72	9.31	-67.27
CC(CNC(=O)CNS(=O)(=O)C1=CC=C(C(=O)[O-])C=C1)C[NH+]1CCCC1	REAL300004565189	0	51	0.0	-76.21	414.36	4.58	-71.63
CC(CNC(=O)C1=CC(C(=O)[O-])=CC([N+](=O)[O-])=C1)C[NH+]1CCCC1	REAL300004565190	0	45	0.0	-61.72	363.41	8.82	-52.90
CC(CNC(=O)C1=CC(C(=O)[O-])=CC([N+](=O)[O-])=C1)C[NH+]1CCCC1	REAL300004565191	0	45	0.0	-61.72	363.41	8.82	-52.90
CC1=C(C(=O)[O-])C=NN1C1=CC=C(C(=O)NCC(C)C[NH+]2CCCC2)C=C1	REAL300004565192	0	53	0.0	-78.65	410.62	9.75	-68.90
CC(CNC(=O)C1=CC(C(=O)[O-])=NN1C1=CC=CC=C1)C[NH+]1CCCC1	REAL300004565193	0	50	0.0	-76.61	394.57	9.24	-67.37
CC(CNC(=O)CCC1=CC=CC=C1C(=O)[O-])C[NH+]1CCCC1	REAL300004565194	0	49	0.0	-71.84	372.05	9.39	-62.45
CC1=CC(C(=O)NCC(C)C[NH+]2CCCC2)=CC(C)=C1OCC(=O)[O-]	REAL300004565195	0	53	0.0	-76.81	411.05	10.03	-66.78
CC(CNC(=O)CC1=CC=CC(C(=O)[O-])=C1)C[NH+]1CCCC1	REAL300004565196	0	46	0.0	-80.86	359.87	8.80	-72.06
CC(CNC(=O)C1=CC=C(C(=O)[O-])C=C1F)C[NH+]1CCCC1	REAL300004565197	0	43	0.0	-74.92	340.48	8.27	-66.65
CC(CNC(=O)CC1=CC=C(C(=O)[O-])C=C1)C[NH+]1CCCC1	REAL300004565198	0	46	0.0	-81.88	360.30	8.88	-73.00
CC1=NC(C(=O)NCC(C)C[NH+]2CCCC2)=CC=C1C(=O)[O-]	REAL300004565199	0	45	0.0	-64.08	348.53	6.95	-57.13
CC(CNC(=O)C1=CC(Br)=CC(C(=O)[O-])=C1)C[NH+]1CCCC1	REAL300004565200	0	43	0.0	-77.34	356.53	8.75	-68.59
CC(CNC(=O)C1=CC=CC(CC(=O)[O-])=C1)C[NH+]1CCCC1	REAL300004565201	0	46	0.0	-75.16	357.38	8.89	-66.27
CC(CNC(=O)C1=CC=CC=C1C1=CC=CC=C1C(=O)[O-])C[NH+]1CCCC1	REAL300004565202	0	53	0.0	-73.92	402.12	11.53	-62.39
CC1=COC(CC(=O)[O-])=C1C(=O)NCC(C)C[NH+]1CCCC1	REAL300004565203	0	46	0.0	-61.01	364.50	7.67	-53.34
CC(CNC(=O)CC1CCC(C(=O)[O-])CC1)C[NH+]1CCCC1	REAL300004565204	0	52	0.0	-79.58	379.43	9.10	-70.48
CC(CNC(=O)C12CCC(C(=O)[O-])(CC1)C2)C[NH+]1CCCC1	REAL300004565205	0	50	0.0	-79.63	369.59	8.58	-71.05
CC(CNC(=O)C12CCC(C(=O)[O-])(CC1)CC2)C[NH+]1CCCC1	REAL300004565206	0	53	0.0	-74.69	378.75	9.04	-65.65
CC(CNC(=O)C1=CC=NC2=C(C(=O)[O-])C=NN21)C[NH+]1CCCC1	REAL300004565207	0	45	0.0	-76.36	357.06	7.44	-68.92
CC(CNC(=O)C1=C(CC(=O)[O-])C2=CC=CC=C2N1)C[NH+]1CCCC1	REAL300004565208	0	50	0.0	-82.43	388.11	8.92	-73.51
CC(CNC(=O)CC1CCCC2=CC=C(C(=O)[O-])C=C21)C[NH+]1CCCC1	REAL300004565209	0	56	0.0	-72.97	414.15	11.05	-61.92
CC(CNC(=O)C1=CC=C(C=CC(=O)[O-])O1)C[NH+]1CCCC1	REAL300004565210	0	44	0.0	-66.66	354.75	7.72	-58.94
CC(CNC(=O)C1(C(=O)[O-])CC2(CCC2)C1)C[NH+]1CCCC1	REAL300004565211	0	50	0.0	-56.19	367.08	8.91	-47.28
CC(CNC(=O)C1=CC=C(OCC(=O)[O-])C=C1)C[NH+]1CCCC1	REAL300004565212	0	47	0.0	-72.54	366.20	8.41	-64.13
CC(CNC(=O)C1CC(C(=O)[O-])=NN1C1=CC=CC=C1)C[NH+]1CCCC1	REAL300004565213	0	52	0.0	-81.83	402.77	8.72	-73.11
CC(CNC(=O)C1=CC=C(CC(=O)[O-])C=C1)C[NH+]1CCCC1	REAL300004565214	0	46	0.0	-70.31	357.38	8.90	-61.41
CC(CNC(=O)C1=CC=C(C=CC(=O)[O-])C=C1)C[NH+]1CCCC1	REAL300004565215	0	47	0.0	-74.47	367.27	9.42	-65.05
CC(CNC(=O)C=CC1=CC(C(=O)[O-])=CO1)C[NH+]1CCCC1	REAL300004565216	0	44	0.0	-73.06	354.70	7.64	-65.42
CC(CNC(=O)C1=CC=CC=C1CCC(=O)[O-])C[NH+]1CCCC1	REAL300004565217	0	49	0.0	-79.67	370.95	9.74	-69.93
CC(CNC(=O)COCC1=C(C(=O)[O-])N=CO1)C[NH+]1CCCC1	REAL300004565218	0	46	0.0	-79.23	368.40	3.94	-75.29
CC(CNC(=O)C=CC1=CC=C(C(=O)[O-])O1)C[NH+]1CCCC1	REAL300004565219	0	44	0.0	-70.01	356.24	8.00	-62.01
CC1=CC=C(C(=O)NCC(C)C[NH+]2CCCC2)C=C1C(=O)[O-]	REAL300004565220	0	46	0.0	-83.75	351.94	8.74	-75.01
CC1=NC=C(C(=O)[O-])C=C1C(=O)NCC(C)C[NH+]1CCCC1	REAL300004565221	0	45	0.0	-61.81	346.14	7.05	-54.76
CC(CNC(=O)CCCN1C=CC(C(=O)[O-])=N1)C[NH+]1CCCC1	REAL300004565222	0	49	0.0	-88.37	384.88	7.67	-80.70
CC(CNC(=O)[C@H]1CC[C@@H](CCC(=O)[O-])O1)C[NH+]1CCCC1	REAL300004565223	0	50	0.0	-82.10	378.47	8.12	-73.98
CC(CNC(=O)CC[C@@H]1C[C@H](C(=O)[O-])CO1)C[NH+]1CCCC1	REAL300004565224	0	50	0.0	-71.15	378.18	6.98	-64.17
CC(CNC(=O)[C@@H]1C2C=CC(CC2)[C@@H]1C(=O)[O-])C[NH+]1CCCC1	REAL300004565225	0	51	0.0	-53.79	356.48	9.51	-44.28
CC(CNC(=O)CN1CCCC(C(=O)[O-])C1)C[NH+]1CCCC1	REAL300004565226	1	51	0.0	-72.09	374.43	6.20	-65.89
CC(CNC(=O)C1(C(=O)[O-])CC1C1=CC=CC=C1)C[NH+]1CCCC1	REAL300004565227	0	50	0.0	-53.81	375.63	10.03	-43.78
CC(CNC(=O)C1=C(CC(=O)[O-])C2=CC=CC=C2N1)C[NH+]1CCCC1	REAL300004565228	0	50	0.0	-82.43	388.11	8.92	-73.51
CC(CNC(=O)CN1C=C(C(=O)[O-])C2=CC=CC=C21)C[NH+]1CCCC1	REAL300004565229	0	50	0.0	-88.61	393.21	10.25	-78.36
CC1=CC=C(C(=O)[O-])C=C1C(=O)NCC(C)C[NH+]1CCCC1	REAL300004565230	0	46	0.0	-64.05	351.98	8.88	-55.17
CC1=C(C(=O)[O-])C=NC=C1C(=O)NCC(C)C[NH+]1CCCC1	REAL300004565231	0	45	0.0	-71.82	340.62	6.94	-64.88
CC1=CC(C(=O)[O-])=CC=C1C(=O)NCC(C)C[NH+]1CCCC1	REAL300004565232	0	46	0.0	-74.83	351.97	8.88	-65.95
CC(CNC(=O)C1=CC=C(C(=O)[O-])C=C1Cl)C[NH+]1CCCC1	REAL300004565233	0	43	0.0	-73.55	348.43	8.70	-64.85
CC(CNC(=O)C1CC2(CC(C(=O)[O-])C2)C1)C[NH+]1CCCC1	REAL300004565234	0	50	0.0	-76.72	375.69	8.95	-67.77
COC1=CC(C(=O)[O-])=NC(C(=O)NCC(C)C[NH+]2CCCC2)=C1	REAL300004565235	0	46	0.0	-61.19	363.80	5.80	-55.39
CC(CNC(=O)C1=CC=C(CCC(=O)[O-])C=C1)C[NH+]1CCCC1	REAL300004565236	0	49	0.0	-71.92	378.78	9.71	-62.21
CC(CNC(=O)C1CC2(C1)C(C(=O)[O-])C2(F)F)C[NH+]1CCCC1	REAL300004565237	0	47	0.0	-73.73	369.32	8.64	-65.09
CC1=C(C(=O)NCC(C)C[NH+]2CCCC2)C=C(C(=O)[O-])S1	REAL300004565238	0	43	0.0	-64.85	345.21	8.05	-56.80
CC(CNC(=O)C1=CC2=C(SC(C(=O)[O-])=C2)S1)C[NH+]1CCCC1	REAL300004565239	0	43	0.0	-73.84	365.01	8.71	-65.13
COC1=CC(C(=O)[O-])=C(Cl)C(C(=O)NCC(C)C[NH+]2CCCC2)=C1	REAL300004565240	0	47	0.0	-74.33	372.91	7.81	-66.52
CC1=C(C(=O)[O-])C=CC(F)=C1C(=O)NCC(C)C[NH+]1CCCC1	REAL300004565241	0	46	0.0	-65.77	359.89	8.49	-57.28
CC(CNC(=O)C1=CC2=C(C(=O)[O-])C=CC=C2S1)C[NH+]1CCCC1	REAL300004565242	0	46	0.0	-83.33	371.13	9.49	-73.84
CC(CNC(=O)CCC1=CC=CN=C1C(=O)[O-])C[NH+]1CCCC1	REAL300004565243	0	48	0.0	-70.49	368.64	7.63	-62.86
CC(CNC(=O)/C=C/C1=CC=C(C(=O)[O-])C=C1)C[NH+]1CCCC1	REAL300004565244	0	47	0.0	-76.58	369.72	9.31	-67.27
CC(CNC(=O)C1(C(=O)[O-])CC2(CCC2)C1)C[NH+]1CCCC1	REAL300004565245	0	50	0.0	-56.19	367.08	8.91	-47.28
CC(CNC(=O)C1=CC2=C(N1)C(C(=O)[O-])=CS2)C[NH+]1CCCC1	REAL300004565246	0	44	0.0	-65.98	361.12	7.21	-58.77
CC(CNC(=O)C1=CC2=C(C=C(C(=O)[O-])S2)N1)C[NH+]1CCCC1	REAL300004565247	0	44	0.0	-76.06	361.31	7.36	-68.70
CC(CNC(=O)C1=CC2=C(N1)C(C(=O)[O-])=CO2)C[NH+]1CCCC1	REAL300004565248	0	44	0.0	-67.51	352.48	6.35	-61.16
CC1=C(C(=O)[O-])C=CC=C1C(=O)NCC(C)C[NH+]1CCCC1	REAL300004565249	0	46	0.0	-81.29	346.11	8.76	-72.53
CC(CNC(=O)C=CC1=CC=C(C(=O)[O-])N=C1)C[NH+]1CCCC1	REAL300004565250	0	46	0.0	-78.10	365.49	7.54	-70.56
CC(CNC(=O)[C@@H]1[C@H]2CC[C@H](O2)[C@@H]1C(=O)[O-])C[NH+]1CCCC1	REAL300004565251	0	48	0.0	-67.34	355.84	6.70	-60.64
CC(CNC(=O)C1=CC=CC2=C(C(=O)[O-])C=CC=C12)C[NH+]1CCCC1	REAL300004565252	0	49	0.0	-81.09	371.96	10.28	-70.81
CC1=CC(C(=O)[O-])=CC=C1CC(=O)NCC(C)C[NH+]1CCCC1	REAL300004565253	0	49	0.0	-82.92	376.58	9.27	-73.65
CC(CNC(=O)CC1=CC(C(=O)[O-])=CS1)C[NH+]1CCCC1	REAL300004565254	0	43	0.0	-79.66	351.41	7.95	-71.71
CC(CNC(=O)CC1=CC=C(C(=O)[O-])C(F)=C1)C[NH+]1CCCC1	REAL300004565255	0	46	0.0	-84.56	364.85	8.90	-75.66
CC(CNC(=O)C1=C2CCCCC2=C(C(=O)[O-])S1)C[NH+]1CCCC1	REAL300004565256	0	50	0.0	-68.74	384.96	9.75	-58.99
CC(CNC(=O)C12CCC(C(=O)[O-])(CC1)CC2)C[NH+]1CCCC1	REAL300004565257	0	53	0.0	-74.69	378.75	9.04	-65.65
CC(CNC(=O)C1=CC=C(C(=O)[O-])C=C1)C[NH+]1CCN(C)CC1	REAL300004565258	0	48	0.0	-76.08	368.22	6.37	-69.71
CC(CNC(=O)C1=CC=C(C(=O)[O-])C=C1)CN1CC[NH+](C)CC1	REAL300004565258	1	48	0.0	-74.73	368.50	6.54	-68.19
CC(CNC(=O)C1=CC=CC(OCC(=O)[O-])=C1)C[NH+]1CCN(C)CC1	REAL300004565259	0	52	0.0	-82.58	399.16	6.63	-75.95
CC(CNC(=O)C1=CC=CC(OCC(=O)[O-])=C1)CN1CC[NH+](C)CC1	REAL300004565259	1	52	0.0	-78.57	402.25	7.07	-71.50
CC(CNC(=O)C1=CC=CC(C(=O)[O-])=C1)C[NH+]1CCN(C)CC1	REAL300004565260	0	48	0.0	-85.61	368.09	6.36	-79.25
CC(CNC(=O)C1=CC=CC(C(=O)[O-])=C1)CN1CC[NH+](C)CC1	REAL300004565260	1	48	0.0	-85.34	370.82	6.73	-78.61
CC(CNC(=O)C1=CC=C(C(=O)[O-])S1)C[NH+]1CCN(C)CC1	REAL300004565261	0	45	0.0	-69.16	362.38	5.53	-63.63
CC(CNC(=O)C1=CC=C(C(=O)[O-])S1)CN1CC[NH+](C)CC1	REAL300004565261	1	45	0.0	-68.65	365.11	5.90	-62.75
CC(CNC(=O)C1=CC=CC(C(=O)[O-])=N1)C[NH+]1CCN(C)CC1	REAL300004565262	0	47	0.0	-63.58	366.13	4.61	-58.97
CC(CNC(=O)C1=CC=CC(C(=O)[O-])=N1)CN1CC[NH+](C)CC1	REAL300004565262	1	47	0.0	-66.21	368.94	5.01	-61.20
CC(CNC(=O)C1=CC=CC=C1SC(C)C(=O)[O-])C[NH+]1CCN(C)CC1	REAL300004565263	0	55	0.0	-82.78	420.37	8.08	-74.70
CC(CNC(=O)C1=CC=CC=C1SC(C)C(=O)[O-])CN1CC[NH+](C)CC1	REAL300004565263	1	55	0.0	-84.06	423.60	8.41	-75.65
CCOC1=CC(C(=O)NCC(C)C[NH+]2CCN(C)CC2)=CC=C1OCC(=O)[O-]	REAL300004565264	0	59	0.0	-81.19	450.16	7.31	-73.88
CCOC1=CC(C(=O)NCC(C)CN2CC[NH+](C)CC2)=CC=C1OCC(=O)[O-]	REAL300004565264	1	59	0.0	-79.65	452.89	7.69	-71.96
CC(CNC(=O)CCC1=CC=C(C(=O)[O-])C=C1)C[NH+]1CCN(C)CC1	REAL300004565265	0	54	0.0	-79.64	414.15	7.85	-71.79
CC(CNC(=O)CCC1=CC=C(C(=O)[O-])C=C1)CN1CC[NH+](C)CC1	REAL300004565265	1	54	0.0	-77.68	417.24	8.29	-69.39
CC(CNC(=O)C1=CC=NC(C(=O)[O-])=C1)C[NH+]1CCN(C)CC1	REAL300004565266	0	47	0.0	-87.86	364.17	4.60	-83.26
CC(CNC(=O)C1=CC=NC(C(=O)[O-])=C1)CN1CC[NH+](C)CC1	REAL300004565266	1	47	0.0	-86.73	366.91	4.98	-81.75
CC(CNC(=O)C=CC1=CC=C(C(=O)[O-])C=C1)C[NH+]1CCN(C)CC1	REAL300004565267	0	52	0.0	-79.51	402.60	7.54	-71.97
CC(CNC(=O)C=CC1=CC=C(C(=O)[O-])C=C1)CN1CC[NH+](C)CC1	REAL300004565267	1	52	0.0	-78.69	403.02	7.72	-70.97
CC(CNC(=O)C1=CC(C(=O)[O-])=CC([N+](=O)[O-])=C1)C[NH+]1CCN(C)CC1	REAL300004565268	0	50	0.0	-62.56	396.18	7.01	-55.55
CC(CNC(=O)C1=CC(C(=O)[O-])=CC([N+](=O)[O-])=C1)CN1CC[NH+](C)CC1	REAL300004565268	1	50	0.0	-62.16	398.98	7.40	-54.76
CC(CNC(=O)C1=CC(C(=O)[O-])=CC([N+](=O)[O-])=C1)C[NH+]1CCN(C)CC1	REAL300004565269	0	50	0.0	-62.56	396.18	7.01	-55.55
CC(CNC(=O)C1=CC(C(=O)[O-])=CC([N+](=O)[O-])=C1)CN1CC[NH+](C)CC1	REAL300004565269	1	50	0.0	-62.16	398.98	7.40	-54.76
CC1=C(C(=O)[O-])C=NN1C1=CC=C(C(=O)NCC(C)C[NH+]2CCN(C)CC2)C=C1	REAL300004565270	0	58	0.0	-81.52	443.22	7.93	-73.59
CC1=C(C(=O)[O-])C=NN1C1=CC=C(C(=O)NCC(C)CN2CC[NH+](C)CC2)C=C1	REAL300004565270	1	58	0.0	-79.60	443.50	8.10	-71.50
CC(CNC(=O)C1=CC(C(=O)[O-])=NN1C1=CC=CC=C1)C[NH+]1CCN(C)CC1	REAL300004565271	0	55	0.0	-77.67	426.33	7.39	-70.28
CC(CNC(=O)C1=CC(C(=O)[O-])=NN1C1=CC=CC=C1)CN1CC[NH+](C)CC1	REAL300004565271	1	55	0.0	-75.56	428.74	7.79	-67.77
CC(CNC(=O)C1=CC=C(C(=O)[O-])O1)C[NH+]1CCN(C)CC1	REAL300004565272	0	45	0.0	-64.11	354.45	4.74	-59.37
CC(CNC(=O)C1=CC=C(C(=O)[O-])O1)CN1CC[NH+](C)CC1	REAL300004565272	1	45	0.0	-65.04	357.26	5.13	-59.91
CC(CNC(=O)CCC1=CC=CC=C1C(=O)[O-])C[NH+]1CCN(C)CC1	REAL300004565273	0	54	0.0	-72.63	405.61	7.58	-65.05
CC(CNC(=O)CCC1=CC=CC=C1C(=O)[O-])CN1CC[NH+](C)CC1	REAL300004565273	1	54	0.0	-76.85	408.24	7.96	-68.89
CC1=CC(C(=O)NCC(C)C[NH+]2CCN(C)CC2)=CC(C)=C1OCC(=O)[O-]	REAL300004565274	0	58	0.0	-78.12	443.32	8.19	-69.93
CC1=CC(C(=O)NCC(C)CN2CC[NH+](C)CC2)=CC(C)=C1OCC(=O)[O-]	REAL300004565274	1	58	0.0	-76.51	445.91	8.56	-67.95
CC(CNC(=O)CC1=CC=CC(C(=O)[O-])=C1)C[NH+]1CCN(C)CC1	REAL300004565275	0	51	0.0	-83.89	392.76	7.03	-76.86
CC(CNC(=O)CC1=CC=CC(C(=O)[O-])=C1)CN1CC[NH+](C)CC1	REAL300004565275	1	51	0.0	-85.79	395.49	7.41	-78.38
CC(CNC(=O)C1CCCC(C(=O)[O-])C1)C[NH+]1CCN(C)CC1	REAL300004565276	0	54	0.0	-82.63	394.20	6.60	-76.03
CC(CNC(=O)C1CCCC(C(=O)[O-])C1)CN1CC[NH+](C)CC1	REAL300004565276	1	54	0.0	-79.18	397.29	7.04	-72.14
CC(CNC(=O)C1=CC=C(C(=O)[O-])N=C1)C[NH+]1CCN(C)CC1	REAL300004565277	0	47	0.0	-75.92	364.10	4.60	-71.32
CC(CNC(=O)C1=CC=C(C(=O)[O-])N=C1)CN1CC[NH+](C)CC1	REAL300004565277	1	47	0.0	-74.43	367.37	4.98	-69.45
CC(CNC(=O)C1=CC=C(C(=O)[O-])C=N1)C[NH+]1CCN(C)CC1	REAL300004565278	0	47	0.0	-66.66	365.49	4.63	-62.03
CC(CNC(=O)C1=CC=C(C(=O)[O-])C=N1)CN1CC[NH+](C)CC1	REAL300004565278	1	47	0.0	-66.21	365.91	4.81	-61.40
CC(CNC(=O)CC(C)(C)CC(=O)[O-])C[NH+]1CCN(C)CC1	REAL300004565279	0	53	0.0	-71.50	377.16	5.75	-65.75
CC(CNC(=O)CC(C)(C)CC(=O)[O-])CN1CC[NH+](C)CC1	REAL300004565279	1	53	0.0	-74.75	379.98	6.17	-68.58
CC(CNC(=O)C1=CC=C(C(=O)[O-])C=C1F)C[NH+]1CCN(C)CC1	REAL300004565280	0	48	0.0	-76.28	372.75	6.44	-69.84
CC(CNC(=O)C1=CC=C(C(=O)[O-])C=C1F)CN1CC[NH+](C)CC1	REAL300004565280	1	48	0.0	-72.50	375.69	6.87	-65.63
CC(CNC(=O)C1=CN=C(C(=O)[O-])C=N1)C[NH+]1CCN(C)CC1	REAL300004565281	0	46	0.0	-69.14	361.08	2.77	-66.37
CC(CNC(=O)C1=CN=C(C(=O)[O-])C=N1)CN1CC[NH+](C)CC1	REAL300004565281	1	46	0.0	-68.18	361.49	2.94	-65.24
CC(CNC(=O)[C@H]1CC[C@H](C(=O)[O-])CC1)C[NH+]1CCN(C)CC1	REAL300004565282	0	54	0.0	-74.51	393.02	6.57	-67.94
CC(CNC(=O)[C@H]1CC[C@H](C(=O)[O-])CC1)CN1CC[NH+](C)CC1	REAL300004565282	1	54	0.0	-74.86	396.95	6.96	-67.90
CC(CNC(=O)C1CCC(C(=O)[O-])CC1)C[NH+]1CCN(C)CC1	REAL300004565283	0	54	0.0	-78.71	387.82	6.45	-72.26
CC(CNC(=O)C1CCC(C(=O)[O-])CC1)CN1CC[NH+](C)CC1	REAL300004565283	1	54	0.0	-79.39	386.78	6.59	-72.80
CC(CNC(=O)CC1=CC=C(C(=O)[O-])C=C1)C[NH+]1CCN(C)CC1	REAL300004565284	0	51	0.0	-85.77	392.76	7.04	-78.73
CC(CNC(=O)CC1=CC=C(C(=O)[O-])C=C1)CN1CC[NH+](C)CC1	REAL300004565284	1	51	0.0	-82.36	395.84	7.48	-74.88
CC(CNC(=O)CN1C=C(C(=O)[O-])N=N1)C[NH+]1CCN(C)CC1	REAL300004565285	0	47	0.0	-87.39	369.90	3.02	-84.37
CC(CNC(=O)CN1C=C(C(=O)[O-])N=N1)CN1CC[NH+](C)CC1	REAL300004565285	1	47	0.0	-88.56	370.32	3.19	-85.37
CC1=NC(C(=O)NCC(C)C[NH+]2CCN(C)CC2)=CC=C1C(=O)[O-]	REAL300004565286	0	50	0.0	-66.73	381.80	5.15	-61.58
CC1=NC(C(=O)NCC(C)CN2CC[NH+](C)CC2)=CC=C1C(=O)[O-]	REAL300004565286	1	50	0.0	-64.97	384.76	5.67	-59.30
CC(CNC(=O)C1=CC(Br)=CC(C(=O)[O-])=C1)C[NH+]1CCN(C)CC1	REAL300004565287	0	48	0.0	-75.66	389.30	6.94	-68.72
CC(CNC(=O)C1=CC(Br)=CC(C(=O)[O-])=C1)CN1CC[NH+](C)CC1	REAL300004565287	1	48	0.0	-77.61	392.10	7.34	-70.27
CC(CNC(=O)C1=CC=C(C(=O)[O-])C=C1)C[NH+]1CCN(C)CC1	REAL300004565288	0	48	0.0	-76.08	368.22	6.37	-69.71
CC(CNC(=O)C1=CC=C(C(=O)[O-])C=C1)CN1CC[NH+](C)CC1	REAL300004565288	1	48	0.0	-74.73	368.50	6.54	-68.19
CC(CNC(=O)[C@H]1CC[C@@H](C(=O)[O-])C1)C[NH+]1CCN(C)CC1	REAL300004565289	0	51	0.0	-80.68	376.54	5.92	-74.76
CC(CNC(=O)[C@H]1CC[C@@H](C(=O)[O-])C1)CN1CC[NH+](C)CC1	REAL300004565289	1	51	0.0	-81.76	379.87	6.39	-75.37
CC(CNC(=O)C1=CC=CC(CC(=O)[O-])=C1)C[NH+]1CCN(C)CC1	REAL300004565290	0	51	0.0	-79.16	390.27	7.12	-72.04
CC(CNC(=O)C1=CC=CC(CC(=O)[O-])=C1)CN1CC[NH+](C)CC1	REAL300004565290	1	51	0.0	-80.04	393.00	7.49	-72.55
CC(CNC(=O)C1=CC=CC=C1C1=CC=CC=C1C(=O)[O-])C[NH+]1CCN(C)CC1	REAL300004565291	0	58	0.0	-74.16	434.25	9.69	-64.47
CC(CNC(=O)C1=CC=CC=C1C1=CC=CC=C1C(=O)[O-])CN1CC[NH+](C)CC1	REAL300004565291	1	58	0.0	-70.34	437.36	10.13	-60.21
CC(CNC(=O)C1=C(CC(=O)[O-])OC=C1)C[NH+]1CCN(C)CC1	REAL300004565292	0	48	0.0	-72.64	370.47	5.25	-67.39
CC(CNC(=O)C1=C(CC(=O)[O-])OC=C1)CN1CC[NH+](C)CC1	REAL300004565292	1	48	0.0	-73.92	373.60	5.71	-68.21
CC1=COC(CC(=O)[O-])=C1C(=O)NCC(C)C[NH+]1CCN(C)CC1	REAL300004565293	0	51	0.0	-61.44	397.39	5.90	-55.54
CC1=COC(CC(=O)[O-])=C1C(=O)NCC(C)CN1CC[NH+](C)CC1	REAL300004565293	1	51	0.0	-63.99	400.80	6.29	-57.70
CC(CNC(=O)C1=CC(C(=O)[O-])=CC=N1)C[NH+]1CCN(C)CC1	REAL300004565294	0	47	0.0	-73.94	365.82	4.65	-69.29
CC(CNC(=O)C1=CC(C(=O)[O-])=CC=N1)CN1CC[NH+](C)CC1	REAL300004565294	1	47	0.0	-74.78	368.42	5.02	-69.76
CC(CNC(=O)C12CC(C(=O)[O-])(C1)C2)C[NH+]1CCN(C)CC1	REAL300004565295	0	49	0.0	-73.78	371.46	5.95	-67.83
CC(CNC(=O)C12CC(C(=O)[O-])(C1)C2)CN1CC[NH+](C)CC1	REAL300004565295	1	49	0.0	-73.19	374.25	6.30	-66.89
CC(CNC(=O)CC1CCC(C(=O)[O-])CC1)C[NH+]1CCN(C)CC1	REAL300004565296	0	57	0.0	-80.51	412.89	7.29	-73.22
CC(CNC(=O)CC1CCC(C(=O)[O-])CC1)CN1CC[NH+](C)CC1	REAL300004565296	1	57	0.0	-81.26	415.61	7.67	-73.59
CC(CNC(=O)C12CCC(C(=O)[O-])(CC1)C2)C[NH+]1CCN(C)CC1	REAL300004565297	0	55	0.0	-83.40	402.06	6.75	-76.65
CC(CNC(=O)C12CCC(C(=O)[O-])(CC1)C2)CN1CC[NH+](C)CC1	REAL300004565297	1	55	0.0	-82.53	405.00	7.12	-75.41
CC(CNC(=O)C12CCC(C(=O)[O-])(CC1)CC2)C[NH+]1CCN(C)CC1	REAL300004565298	0	58	0.0	-77.47	411.64	7.27	-70.20
CC(CNC(=O)C12CCC(C(=O)[O-])(CC1)CC2)CN1CC[NH+](C)CC1	REAL300004565298	1	58	0.0	-75.89	414.38	7.64	-68.25
CC(CNC(=O)CC(C)(C)CC(=O)[O-])C[NH+]1CCN(C)CC1	REAL300004565299	0	53	0.0	-71.50	377.16	5.75	-65.75
CC(CNC(=O)CC(C)(C)CC(=O)[O-])CN1CC[NH+](C)CC1	REAL300004565299	1	53	0.0	-74.75	379.98	6.17	-68.58
CC(CNC(=O)C1=CC=NC2=C(C(=O)[O-])C=NN21)C[NH+]1CCN(C)CC1	REAL300004565300	0	50	0.0	-77.47	389.88	5.65	-71.82
CC(CNC(=O)C1=CC=NC2=C(C(=O)[O-])C=NN21)CN1CC[NH+](C)CC1	REAL300004565300	1	50	0.0	-77.64	393.36	6.06	-71.58
CC(CNC(=O)C1=C(CC(=O)[O-])C2=CC=CC=C2N1)C[NH+]1CCN(C)CC1	REAL300004565301	0	55	0.0	-82.61	420.38	7.08	-75.53
CC(CNC(=O)C1=C(CC(=O)[O-])C2=CC=CC=C2N1)CN1CC[NH+](C)CC1	REAL300004565301	1	55	0.0	-84.88	423.65	7.47	-77.41
CC(CNC(=O)C1=NOC(C(=O)[O-])=C1)C[NH+]1CCN(C)CC1	REAL300004565302	0	44	0.0	-63.65	348.88	3.90	-59.75
CC(CNC(=O)C1=NOC(C(=O)[O-])=C1)CN1CC[NH+](C)CC1	REAL300004565302	1	44	0.0	-64.78	351.69	4.30	-60.48
CC(CNC(=O)C1(C(=O)[O-])CCCC1)C[NH+]1CCN(C)CC1	REAL300004565303	0	51	0.0	-59.34	370.03	5.99	-53.35
CC(CNC(=O)C1(C(=O)[O-])CCCC1)CN1CC[NH+](C)CC1	REAL300004565303	1	51	0.0	-66.91	372.66	6.21	-60.70
CC(CNC(=O)CC1CCCC2=CC=C(C(=O)[O-])C=C21)C[NH+]1CCN(C)CC1	REAL300004565304	0	61	0.0	-71.98	446.89	9.23	-62.75
CC(CNC(=O)CC1CCCC2=CC=C(C(=O)[O-])C=C21)CN1CC[NH+](C)CC1	REAL300004565304	1	61	0.0	-74.00	447.41	9.44	-64.56
CC1=C(C(=O)NCC(C)C[NH+]2CCN(C)CC2)C=C(C(=O)[O-])O1	REAL300004565305	0	48	0.0	-68.92	371.22	5.52	-63.40
CC1=C(C(=O)NCC(C)CN2CC[NH+](C)CC2)C=C(C(=O)[O-])O1	REAL300004565305	1	48	0.0	-69.00	373.95	5.88	-63.12
CC1=C(C(=O)[O-])OC(C(=O)NCC(C)C[NH+]2CCN(C)CC2)=C1	REAL300004565306	0	48	0.0	-65.03	372.44	5.34	-59.69
CC1=C(C(=O)[O-])OC(C(=O)NCC(C)CN2CC[NH+](C)CC2)=C1	REAL300004565306	1	48	0.0	-65.00	372.85	5.52	-59.48
CC(CNC(=O)CN1C=C(C(=O)[O-])C=N1)C[NH+]1CCN(C)CC1	REAL300004565307	0	48	0.0	-83.54	374.84	4.50	-79.04
CC(CNC(=O)CN1C=C(C(=O)[O-])C=N1)CN1CC[NH+](C)CC1	REAL300004565307	1	48	0.0	-84.71	375.25	4.68	-80.03
CC(CNC(=O)C1=CC=C(C=CC(=O)[O-])O1)C[NH+]1CCN(C)CC1	REAL300004565308	0	49	0.0	-68.11	387.78	5.95	-62.16
CC(CNC(=O)C1=CC=C(C=CC(=O)[O-])O1)CN1CC[NH+](C)CC1	REAL300004565308	1	49	0.0	-68.05	391.05	6.34	-61.71
CC(CNC(=O)C1(C(=O)[O-])CC2(CCC2)C1)C[NH+]1CCN(C)CC1	REAL300004565309	0	55	0.0	-56.03	398.65	7.16	-48.87
CC(CNC(=O)C1(C(=O)[O-])CC2(CCC2)C1)CN1CC[NH+](C)CC1	REAL300004565309	1	55	0.0	-64.31	402.33	7.51	-56.80
CC(CNC(=O)C1=CC=C(OCC(=O)[O-])C=C1)C[NH+]1CCN(C)CC1	REAL300004565310	0	52	0.0	-75.75	399.23	6.65	-69.10
CC(CNC(=O)C1=CC=C(OCC(=O)[O-])C=C1)CN1CC[NH+](C)CC1	REAL300004565310	1	52	0.0	-74.77	399.51	6.82	-67.95
CC(CNC(=O)C1CC(C(=O)[O-])=NN1C1=CC=CC=C1)C[NH+]1CCN(C)CC1	REAL300004565311	0	57	0.0	-84.42	436.42	6.93	-77.49
CC(CNC(=O)C1CC(C(=O)[O-])=NN1C1=CC=CC=C1)CN1CC[NH+](C)CC1	REAL300004565311	1	57	0.0	-77.20	439.35	7.37	-69.83
CC(CNC(=O)CCSCC(=O)[O-])C[NH+]1CCN(C)CC1	REAL300004565312	0	48	0.0	-70.95	377.83	5.52	-65.43
CC(CNC(=O)CCSCC(=O)[O-])CN1CC[NH+](C)CC1	REAL300004565312	1	48	0.0	-72.88	380.65	5.93	-66.95
CC(CNC(=O)C1=CC=C(C(=O)[O-])C=N1)C[NH+]1CCN(C)CC1	REAL300004565313	0	47	0.0	-66.66	365.49	4.63	-62.03
CC(CNC(=O)C1=CC=C(C(=O)[O-])C=N1)CN1CC[NH+](C)CC1	REAL300004565313	1	47	0.0	-66.21	365.91	4.81	-61.40
CC(CNC(=O)C1=CC(C(=O)[O-])=NN1C)C[NH+]1CCN(C)CC1	REAL300004565314	0	48	0.0	-74.30	370.53	4.02	-70.28
CC(CNC(=O)C1=CC(C(=O)[O-])=NN1C)CN1CC[NH+](C)CC1	REAL300004565314	1	48	0.0	-72.65	373.14	4.50	-68.15
CC(CNC(=O)[C@H]1C[C@@H](C)[C@H](C(=O)[O-])O1)C[NH+]1CCN(C)CC1	REAL300004565315	0	52	0.0	-81.31	390.54	5.89	-75.42
CC(CNC(=O)[C@H]1C[C@@H](C)[C@H](C(=O)[O-])O1)CN1CC[NH+](C)CC1	REAL300004565315	1	52	0.0	-77.44	393.42	6.32	-71.12
CC(CNC(=O)C(C)(C)CCC(=O)[O-])C[NH+]1CCN(C)CC1	REAL300004565316	0	53	0.0	-76.45	385.97	5.88	-70.57
CC(CNC(=O)C(C)(C)CCC(=O)[O-])CN1CC[NH+](C)CC1	REAL300004565316	1	53	0.0	-80.13	389.46	6.32	-73.81
CC(CNC(=O)C1=CC=C(CC(=O)[O-])C=C1)C[NH+]1CCN(C)CC1	REAL300004565317	0	51	0.0	-73.24	390.41	7.14	-66.10
CC(CNC(=O)C1=CC=C(CC(=O)[O-])C=C1)CN1CC[NH+](C)CC1	REAL300004565317	1	51	0.0	-72.36	390.68	7.31	-65.05
CC(CNC(=O)C1=CC=C(C=CC(=O)[O-])C=C1)C[NH+]1CCN(C)CC1	REAL300004565318	0	52	0.0	-80.06	400.30	7.66	-72.40
CC(CNC(=O)C1=CC=C(C=CC(=O)[O-])C=C1)CN1CC[NH+](C)CC1	REAL300004565318	1	52	0.0	-76.09	400.58	7.82	-68.27
CC(CNC(=O)C=CC1=CC(C(=O)[O-])=CO1)C[NH+]1CCN(C)CC1	REAL300004565319	0	49	0.0	-76.04	387.16	5.80	-70.24
CC(CNC(=O)C=CC1=CC(C(=O)[O-])=CO1)CN1CC[NH+](C)CC1	REAL300004565319	1	49	0.0	-75.89	387.57	5.98	-69.91
CC(CNC(=O)C1=CC=CC=C1CCC(=O)[O-])C[NH+]1CCN(C)CC1	REAL300004565320	0	54	0.0	-80.48	403.18	7.90	-72.58
CC(CNC(=O)C1=CC=CC=C1CCC(=O)[O-])CN1CC[NH+](C)CC1	REAL300004565320	1	54	0.0	-78.35	405.79	8.40	-69.95
CC(CNC(=O)COCC1=C(C(=O)[O-])N=CO1)C[NH+]1CCN(C)CC1	REAL300004565321	0	51	0.0	-84.86	400.85	2.10	-82.76
CC(CNC(=O)COCC1=C(C(=O)[O-])N=CO1)CN1CC[NH+](C)CC1	REAL300004565321	1	51	0.0	-87.29	403.59	2.48	-84.81
CC(CNC(=O)C=CC1=CC=C(C(=O)[O-])O1)C[NH+]1CCN(C)CC1	REAL300004565322	0	49	0.0	-72.08	388.69	6.16	-65.92
CC(CNC(=O)C=CC1=CC=C(C(=O)[O-])O1)CN1CC[NH+](C)CC1	REAL300004565322	1	49	0.0	-71.83	389.11	6.34	-65.49
CC(CNC(=O)[C@H]1CC[C@@H](C(=O)[O-])C1)C[NH+]1CCN(C)CC1	REAL300004565323	0	51	0.0	-80.68	376.54	5.92	-74.76
CC(CNC(=O)[C@H]1CC[C@@H](C(=O)[O-])C1)CN1CC[NH+](C)CC1	REAL300004565323	1	51	0.0	-81.76	379.87	6.39	-75.37
CC1=CC=C(C(=O)NCC(C)C[NH+]2CCN(C)CC2)C=C1C(=O)[O-]	REAL300004565324	0	51	0.0	-84.93	384.07	6.89	-78.04
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CC(CNC(=O)C1=CN=CC(C(=O)[O-])=C1)C[NH+]1CCN(C)CC1	REAL300004565325	0	47	0.0	-77.66	363.25	4.57	-73.09
CC(CNC(=O)C1=CN=CC(C(=O)[O-])=C1)CN1CC[NH+](C)CC1	REAL300004565325	1	47	0.0	-76.81	365.98	4.94	-71.87
CC1=NC=C(C(=O)[O-])C=C1C(=O)NCC(C)C[NH+]1CCN(C)CC1	REAL300004565326	0	50	0.0	-63.36	379.53	5.22	-58.14
CC1=NC=C(C(=O)[O-])C=C1C(=O)NCC(C)CN1CC[NH+](C)CC1	REAL300004565326	1	50	0.0	-62.81	379.94	5.40	-57.41
CC(CNC(=O)CN1C=CC(C(=O)[O-])=N1)C[NH+]1CCN(C)CC1	REAL300004565327	0	48	0.0	-93.44	374.17	4.53	-88.91
CC(CNC(=O)CN1C=CC(C(=O)[O-])=N1)CN1CC[NH+](C)CC1	REAL300004565327	1	48	0.0	-97.16	374.58	4.71	-92.45
CC(CNC(=O)CCCN1C=CC(C(=O)[O-])=N1)C[NH+]1CCN(C)CC1	REAL300004565328	0	54	0.0	-93.62	417.77	5.90	-87.72
CC(CNC(=O)CCCN1C=CC(C(=O)[O-])=N1)CN1CC[NH+](C)CC1	REAL300004565328	1	54	0.0	-95.39	421.18	6.30	-89.09
CC(CNC(=O)[C@H]1CC[C@@H](CCC(=O)[O-])O1)C[NH+]1CCN(C)CC1	REAL300004565329	0	55	0.0	-82.85	412.02	6.31	-76.54
CC(CNC(=O)[C@H]1CC[C@@H](CCC(=O)[O-])O1)CN1CC[NH+](C)CC1	REAL300004565329	1	55	0.0	-83.67	415.33	6.72	-76.95
CC(CNC(=O)CC[C@@H]1C[C@H](C(=O)[O-])CO1)C[NH+]1CCN(C)CC1	REAL300004565330	0	55	0.0	-75.29	410.89	5.15	-70.14
CC(CNC(=O)CC[C@@H]1C[C@H](C(=O)[O-])CO1)CN1CC[NH+](C)CC1	REAL300004565330	1	55	0.0	-75.90	413.62	5.53	-70.37
CC1=C(C(=O)NCC(C)C[NH+]2CCN(C)CC2)OC(C(=O)[O-])=C1	REAL300004565331	0	48	0.0	-65.07	372.46	5.45	-59.62
CC1=C(C(=O)NCC(C)CN2CC[NH+](C)CC2)OC(C(=O)[O-])=C1	REAL300004565331	1	48	0.0	-65.46	375.05	5.81	-59.65
CC(CNC(=O)[C@@H]1C2C=CC(CC2)[C@@H]1C(=O)[O-])C[NH+]1CCN(C)CC1	REAL300004565332	0	56	0.0	-51.28	391.11	7.71	-43.57
CC(CNC(=O)[C@@H]1C2C=CC(CC2)[C@@H]1C(=O)[O-])CN1CC[NH+](C)CC1	REAL300004565332	1	56	0.0	-69.35	402.25	7.81	-61.54
CC(CNC(=O)[C@H]1CCCC[C@H]1C(=O)[O-])C[NH+]1CCN(C)CC1	REAL300004565333	0	54	0.0	-75.19	381.58	7.13	-68.06
CC(CNC(=O)[C@H]1CCCC[C@H]1C(=O)[O-])CN1CC[NH+](C)CC1	REAL300004565333	1	54	0.0	-79.39	381.87	7.30	-72.09
CC(CNC(=O)C1(C(=O)[O-])CC1C1=CC=CC=C1)C[NH+]1CCN(C)CC1	REAL300004565335	0	55	0.0	-54.04	408.08	8.19	-45.85
CC(CNC(=O)C1(C(=O)[O-])CC1C1=CC=CC=C1)CN1CC[NH+](C)CC1	REAL300004565335	1	55	0.0	-58.29	408.42	8.37	-49.92
CC(CNC(=O)C1=C(CC(=O)[O-])C2=CC=CC=C2N1)C[NH+]1CCN(C)CC1	REAL300004565336	0	55	0.0	-82.61	420.38	7.08	-75.53
CC(CNC(=O)C1=C(CC(=O)[O-])C2=CC=CC=C2N1)CN1CC[NH+](C)CC1	REAL300004565336	1	55	0.0	-84.88	423.65	7.47	-77.41
CC(CNC(=O)CN1C=C(C(=O)[O-])C2=CC=CC=C21)C[NH+]1CCN(C)CC1	REAL300004565337	0	55	0.0	-93.88	426.10	8.48	-85.40
CC(CNC(=O)CN1C=C(C(=O)[O-])C2=CC=CC=C21)CN1CC[NH+](C)CC1	REAL300004565337	1	55	0.0	-93.69	428.83	8.86	-84.83
CC(CNC(=O)C1CC2(CC2C(=O)[O-])C1)C[NH+]1CCN(C)CC1	REAL300004565338	0	52	0.0	-82.21	391.01	6.74	-75.47
CC(CNC(=O)C1CC2(CC2C(=O)[O-])C1)CN1CC[NH+](C)CC1	REAL300004565338	1	52	0.0	-77.25	389.58	6.86	-70.39
CC(CNC(=O)[C@H]1C[C@]1(C(=O)[O-])C(C)C)C[NH+]1CCN(C)CC1	REAL300004565339	0	54	0.0	-74.01	401.35	7.41	-66.60
CC(CNC(=O)[C@H]1C[C@]1(C(=O)[O-])C(C)C)CN1CC[NH+](C)CC1	REAL300004565339	1	54	0.0	-86.36	400.52	7.92	-78.44
CC1=CC=C(C(=O)[O-])C=C1C(=O)NCC(C)C[NH+]1CCN(C)CC1	REAL300004565340	0	51	0.0	-65.01	384.11	7.04	-57.97
CC1=CC=C(C(=O)[O-])C=C1C(=O)NCC(C)CN1CC[NH+](C)CC1	REAL300004565340	1	51	0.0	-65.30	384.54	7.22	-58.08
CC(CNC(=O)C1CC(C)(C(=O)[O-])C1)C[NH+]1CCN(C)CC1	REAL300004565341	0	51	0.0	-68.35	377.25	5.76	-62.59
CC(CNC(=O)C1CC(C)(C(=O)[O-])C1)CN1CC[NH+](C)CC1	REAL300004565341	1	51	0.0	-68.29	380.29	6.26	-62.03
CC(CNC(=O)C1=C(C(=O)[O-])SC=C1)C[NH+]1CCN(C)CC1	REAL300004565342	0	45	0.0	-81.60	355.28	6.34	-75.26
CC(CNC(=O)C1=C(C(=O)[O-])SC=C1)CN1CC[NH+](C)CC1	REAL300004565342	1	45	0.0	-84.30	360.11	6.56	-77.74
CC(CNC(=O)C1=CC(C(=O)[O-])=NN1)C[NH+]1CCN(C)CC1	REAL300004565343	0	45	0.0	-80.35	351.95	2.79	-77.56
CC(CNC(=O)C1=CC(C(=O)[O-])=NN1)CN1CC[NH+](C)CC1	REAL300004565343	1	45	0.0	-78.96	352.37	2.97	-75.99
CC1=C(C(=O)[O-])C=NC=C1C(=O)NCC(C)C[NH+]1CCN(C)CC1	REAL300004565344	0	50	0.0	-75.57	373.76	5.13	-70.44
CC1=C(C(=O)[O-])C=NC=C1C(=O)NCC(C)CN1CC[NH+](C)CC1	REAL300004565344	1	50	0.0	-71.76	376.62	5.57	-66.19
CC1=CC(C(=O)[O-])=CC=C1C(=O)NCC(C)C[NH+]1CCN(C)CC1	REAL300004565345	0	51	0.0	-76.08	384.10	7.03	-69.05
CC1=CC(C(=O)[O-])=CC=C1C(=O)NCC(C)CN1CC[NH+](C)CC1	REAL300004565345	1	51	0.0	-72.94	387.14	7.53	-65.41
CC(CNC(=O)C1=CC=C(C(=O)[O-])C=C1Cl)C[NH+]1CCN(C)CC1	REAL300004565346	0	48	0.0	-74.81	380.70	6.87	-67.94
CC(CNC(=O)C1=CC=C(C(=O)[O-])C=C1Cl)CN1CC[NH+](C)CC1	REAL300004565346	1	48	0.0	-71.20	383.65	7.30	-63.90
CC(CNC(=O)C1CC2(CC(C(=O)[O-])C2)C1)C[NH+]1CCN(C)CC1	REAL300004565347	0	55	0.0	-77.47	409.02	7.21	-70.26
CC(CNC(=O)C1CC2(CC(C(=O)[O-])C2)C1)CN1CC[NH+](C)CC1	REAL300004565347	1	55	0.0	-74.65	412.13	7.65	-67.00
COC1=CC(C(=O)[O-])=NC(C(=O)NCC(C)C[NH+]2CCN(C)CC2)=C1	REAL300004565348	0	51	0.0	-61.75	395.85	3.91	-57.84
COC1=CC(C(=O)[O-])=NC(C(=O)NCC(C)CN2CC[NH+](C)CC2)=C1	REAL300004565348	1	51	0.0	-64.09	398.67	4.32	-59.77
CC(CNC(=O)C1=CC=C(C(=O)[O-])N1C)C[NH+]1CCN(C)CC1	REAL300004565349	0	49	0.0	-76.31	370.70	5.56	-70.75
CC(CNC(=O)C1=CC=C(C(=O)[O-])N1C)CN1CC[NH+](C)CC1	REAL300004565349	1	49	0.0	-75.37	373.44	5.95	-69.42
CC(CNC(=O)C1(C(=O)[O-])CC=CC1)C[NH+]1CCN(C)CC1	REAL300004565350	0	49	0.0	-60.77	364.67	5.91	-54.86
CC(CNC(=O)C1(C(=O)[O-])CC=CC1)CN1CC[NH+](C)CC1	REAL300004565350	1	49	0.0	-66.53	367.66	6.34	-60.19
CC(CNC(=O)C1=CC=C(CCC(=O)[O-])C=C1)C[NH+]1CCN(C)CC1	REAL300004565351	0	54	0.0	-75.15	411.81	7.95	-67.20
CC(CNC(=O)C1=CC=C(CCC(=O)[O-])C=C1)CN1CC[NH+](C)CC1	REAL300004565351	1	54	0.0	-74.19	412.08	8.12	-66.07
CC1=NNC(C(=O)NCC(C)C[NH+]2CCN(C)CC2)=C1C(=O)[O-]	REAL300004565352	0	48	0.0	-78.11	363.64	4.19	-73.92
CC1=NNC(C(=O)NCC(C)CN2CC[NH+](C)CC2)=C1C(=O)[O-]	REAL300004565352	1	48	0.0	-75.76	366.72	4.63	-71.13
CC(CNC(=O)CC1(CC(=O)[O-])CC1)C[NH+]1CCN(C)CC1	REAL300004565353	0	51	0.0	-68.58	379.07	6.06	-62.52
CC(CNC(=O)CC1(CC(=O)[O-])CC1)CN1CC[NH+](C)CC1	REAL300004565353	1	51	0.0	-69.85	382.37	6.48	-63.37
CC(CNC(=O)C1CC2(C1)C(C(=O)[O-])C2(F)F)C[NH+]1CCN(C)CC1	REAL300004565354	0	52	0.0	-79.11	397.81	7.55	-71.56
CC(CNC(=O)C1CC2(C1)C(C(=O)[O-])C2(F)F)CN1CC[NH+](C)CC1	REAL300004565354	1	52	0.0	-75.25	402.58	7.04	-68.21
CC(CNC(=O)C1=CSC(C(=O)[O-])=N1)C[NH+]1CCN(C)CC1	REAL300004565355	0	44	0.0	-61.53	357.89	3.52	-58.01
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CC1=C(C(=O)[O-])C=CC(F)=C1C(=O)NCC(C)CN1CC[NH+](C)CC1	REAL300004565359	1	51	0.0	-70.15	398.76	7.15	-63.00
CC(CNC(=O)C1=CC2=C(C(=O)[O-])C=CC=C2S1)C[NH+]1CCN(C)CC1	REAL300004565360	0	51	0.0	-84.32	403.25	7.64	-76.68
CC(CNC(=O)C1=CC2=C(C(=O)[O-])C=CC=C2S1)CN1CC[NH+](C)CC1	REAL300004565360	1	51	0.0	-85.17	406.66	8.04	-77.13
CC(CNC(=O)CCC1=CC=CN=C1C(=O)[O-])C[NH+]1CCN(C)CC1	REAL300004565361	0	53	0.0	-76.09	401.65	5.82	-70.27
CC(CNC(=O)CCC1=CC=CN=C1C(=O)[O-])CN1CC[NH+](C)CC1	REAL300004565361	1	53	0.0	-78.52	404.38	6.20	-72.32
CC(CNC(=O)C12CC(C(=O)[O-])(C1)CO2)C[NH+]1CCN(C)CC1	REAL300004565362	0	50	0.0	-69.60	377.94	3.95	-65.65
CC(CNC(=O)C12CC(C(=O)[O-])(C1)CO2)CN1CC[NH+](C)CC1	REAL300004565362	1	50	0.0	-69.56	380.63	4.32	-65.24
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CC(CNC(=O)/C=C/C1=CC=C(C(=O)[O-])C=C1)CN1CC[NH+](C)CC1	REAL300004565363	1	52	0.0	-78.50	405.34	7.93	-70.57
CC(CNC(=O)C1(C(=O)[O-])CC2(CCC2)C1)C[NH+]1CCN(C)CC1	REAL300004565364	0	55	0.0	-56.03	398.65	7.16	-48.87
CC(CNC(=O)C1(C(=O)[O-])CC2(CCC2)C1)CN1CC[NH+](C)CC1	REAL300004565364	1	55	0.0	-64.31	402.33	7.51	-56.80
CC(CNC(=O)C1=C(C(=O)[O-])C=NN1C)C[NH+]1CCN(C)CC1	REAL300004565365	0	48	0.0	-74.29	373.94	3.77	-70.52
CC(CNC(=O)C1=C(C(=O)[O-])C=NN1C)CN1CC[NH+](C)CC1	REAL300004565365	1	48	0.0	-76.27	377.49	4.17	-72.10
CC(CNC(=O)C1=CC2=C(N1)C(C(=O)[O-])=CS2)C[NH+]1CCN(C)CC1	REAL300004565366	0	49	0.0	-66.66	393.18	5.33	-61.33
CC(CNC(=O)C1=CC2=C(N1)C(C(=O)[O-])=CS2)CN1CC[NH+](C)CC1	REAL300004565366	1	49	0.0	-67.34	395.99	5.76	-61.58
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CC(CNC(=O)C1=CC2=C(C=C(C(=O)[O-])S2)N1)CN1CC[NH+](C)CC1	REAL300004565367	1	49	0.0	-75.06	396.17	5.89	-69.17
CC(CNC(=O)C1=CC2=C(N1)C(C(=O)[O-])=CO2)C[NH+]1CCN(C)CC1	REAL300004565368	0	49	0.0	-68.09	384.54	4.47	-63.62
CC(CNC(=O)C1=CC2=C(N1)C(C(=O)[O-])=CO2)CN1CC[NH+](C)CC1	REAL300004565368	1	49	0.0	-68.01	387.70	4.94	-63.07
CC1=C(C(=O)[O-])C=CC=C1C(=O)NCC(C)C[NH+]1CCN(C)CC1	REAL300004565369	0	51	0.0	-82.50	378.24	6.92	-75.58
CC1=C(C(=O)[O-])C=CC=C1C(=O)NCC(C)CN1CC[NH+](C)CC1	REAL300004565369	1	51	0.0	-78.35	381.26	7.42	-70.93
CC(CNC(=O)C=CC1=CC=C(C(=O)[O-])N=C1)C[NH+]1CCN(C)CC1	REAL300004565370	0	51	0.0	-80.90	398.38	5.77	-75.13
CC(CNC(=O)C=CC1=CC=C(C(=O)[O-])N=C1)CN1CC[NH+](C)CC1	REAL300004565370	1	51	0.0	-78.47	401.41	6.26	-72.21
C=C1CCC1(C(=O)[O-])C(=O)NCC(C)C[NH+]1CCN(C)CC1	REAL300004565371	0	49	0.0	-58.74	369.47	5.74	-53.00
C=C1CCC1(C(=O)[O-])C(=O)NCC(C)CN1CC[NH+](C)CC1	REAL300004565371	1	49	0.0	-61.74	368.69	6.00	-55.74
CC(CNC(=O)C1=CC(C(=O)[O-])=CS1)C[NH+]1CCN(C)CC1	REAL300004565372	0	45	0.0	-80.48	361.30	5.37	-75.11
CC(CNC(=O)C1=CC(C(=O)[O-])=CS1)CN1CC[NH+](C)CC1	REAL300004565372	1	45	0.0	-76.81	364.39	5.81	-71.00
CC(CNC(=O)[C@@H]1[C@H]2CC[C@H](O2)[C@@H]1C(=O)[O-])C[NH+]1CCN(C)CC1	REAL300004565373	0	53	0.0	-69.58	388.43	4.70	-64.88
CC(CNC(=O)[C@@H]1[C@H]2CC[C@H](O2)[C@@H]1C(=O)[O-])CN1CC[NH+](C)CC1	REAL300004565373	1	53	0.0	-75.09	390.72	5.22	-69.87
CC(CNC(=O)C1=CC=CC2=C(C(=O)[O-])C=CC=C12)C[NH+]1CCN(C)CC1	REAL300004565374	0	54	0.0	-82.43	404.09	8.43	-74.00
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CC(CNC(=O)[C@@]1(C(C)C)C[C@H]1C(=O)[O-])C[NH+]1CCN(C)CC1	REAL300004565375	0	54	0.0	-55.82	394.90	6.71	-49.11
CC(CNC(=O)[C@@]1(C(C)C)C[C@H]1C(=O)[O-])CN1CC[NH+](C)CC1	REAL300004565375	1	54	0.0	-61.45	399.39	6.77	-54.68
CC1=CC(C(=O)[O-])=CC=C1CC(=O)NCC(C)C[NH+]1CCN(C)CC1	REAL300004565376	0	54	0.0	-87.15	409.47	7.50	-79.65
CC1=CC(C(=O)[O-])=CC=C1CC(=O)NCC(C)CN1CC[NH+](C)CC1	REAL300004565376	1	54	0.0	-87.01	412.20	7.89	-79.12
CC(CNC(=O)CC1=CC(C(=O)[O-])=CS1)C[NH+]1CCN(C)CC1	REAL300004565377	0	48	0.0	-83.07	384.30	6.18	-76.89
CC(CNC(=O)CC1=CC(C(=O)[O-])=CS1)CN1CC[NH+](C)CC1	REAL300004565377	1	48	0.0	-84.31	387.03	6.56	-77.75
CC(CNC(=O)CC1=CC=C(C(=O)[O-])C(F)=C1)C[NH+]1CCN(C)CC1	REAL300004565378	0	51	0.0	-88.78	397.30	7.07	-81.71
CC(CNC(=O)CC1=CC=C(C(=O)[O-])C(F)=C1)CN1CC[NH+](C)CC1	REAL300004565378	1	51	0.0	-88.70	400.03	7.45	-81.25
CC(CNC(=O)[C@H]1[C@@H](C(=O)[O-])C1(C)C)C[NH+]1CCN(C)CC1	REAL300004565379	0	51	0.0	-68.18	374.74	5.89	-62.29
CC(CNC(=O)[C@H]1[C@@H](C(=O)[O-])C1(C)C)CN1CC[NH+](C)CC1	REAL300004565379	1	51	0.0	-73.70	377.48	6.26	-67.44
CC(CNC(=O)C1=C2CCCCC2=C(C(=O)[O-])S1)C[NH+]1CCN(C)CC1	REAL300004565380	0	55	0.0	-69.96	417.09	7.90	-62.06
CC(CNC(=O)C1=C2CCCCC2=C(C(=O)[O-])S1)CN1CC[NH+](C)CC1	REAL300004565380	1	55	0.0	-68.94	420.18	8.34	-60.60
CC(CNC(=O)C12CCC(C(=O)[O-])(CC1)CC2)C[NH+]1CCN(C)CC1	REAL300004565381	0	58	0.0	-77.47	411.64	7.27	-70.20
CC(CNC(=O)C12CCC(C(=O)[O-])(CC1)CC2)CN1CC[NH+](C)CC1	REAL300004565381	1	58	0.0	-75.89	414.38	7.64	-68.25
CCN1CC[NH+](CC(C)CNC(=O)C2=CC=C(C(=O)[O-])C=C2)CC1	REAL300004565382	0	51	0.0	-76.11	386.35	7.16	-68.95
CC[NH+]1CCN(CC(C)CNC(=O)C2=CC=C(C(=O)[O-])C=C2)CC1	REAL300004565382	1	51	0.0	-73.50	388.55	7.42	-66.08
CCN1CC[NH+](CC(C)CNC(=O)C2=CC=CC(OCC(=O)[O-])=C2)CC1	REAL300004565383	0	55	0.0	-82.69	417.29	7.42	-75.27
CC[NH+]1CCN(CC(C)CNC(=O)C2=CC=CC(OCC(=O)[O-])=C2)CC1	REAL300004565383	1	55	0.0	-77.19	419.99	7.75	-69.44
CCN1CC[NH+](CC(C)CNC(=O)C2=CC=CC(C(=O)[O-])=C2)CC1	REAL300004565384	0	51	0.0	-85.69	386.22	7.14	-78.55
CC[NH+]1CCN(CC(C)CNC(=O)C2=CC=CC(C(=O)[O-])=C2)CC1	REAL300004565384	1	51	0.0	-79.97	388.92	7.48	-72.49
CCN1CC[NH+](CC(C)CNC(=O)C2=CC=C(C(=O)[O-])S2)CC1	REAL300004565385	0	48	0.0	-69.39	380.51	6.31	-63.08
CC[NH+]1CCN(CC(C)CNC(=O)C2=CC=C(C(=O)[O-])S2)CC1	REAL300004565385	1	48	0.0	-66.42	383.21	6.65	-59.77
CCN1CC[NH+](CC(C)CNC(=O)C2=CC=CC(C(=O)[O-])=N2)CC1	REAL300004565386	0	50	0.0	-63.88	384.33	5.42	-58.46
CC[NH+]1CCN(CC(C)CNC(=O)C2=CC=CC(C(=O)[O-])=N2)CC1	REAL300004565386	1	50	0.0	-65.26	387.03	5.76	-59.50
CCN1CC[NH+](CC(C)CNC(=O)C2=CC=CC=C2SC(C)C(=O)[O-])CC1	REAL300004565387	0	58	0.0	-82.99	439.04	8.91	-74.08
CC[NH+]1CCN(CC(C)CNC(=O)C2=CC=CC=C2SC(C)C(=O)[O-])CC1	REAL300004565387	1	58	0.0	-82.46	441.86	9.15	-73.31
CCN1CC[NH+](CC(C)CNC(=O)CCC2=CC=C(C(=O)[O-])C=C2)CC1	REAL300004565388	0	57	0.0	-79.78	432.28	8.63	-71.15
CC[NH+]1CCN(CC(C)CNC(=O)CCC2=CC=C(C(=O)[O-])C=C2)CC1	REAL300004565388	1	57	0.0	-76.38	434.98	8.97	-67.41
CCN1CC[NH+](CC(C)CNC(=O)C2=CC=NC(C(=O)[O-])=C2)CC1	REAL300004565389	0	50	0.0	-87.96	382.31	5.38	-82.58
CC[NH+]1CCN(CC(C)CNC(=O)C2=CC=NC(C(=O)[O-])=C2)CC1	REAL300004565389	1	50	0.0	-81.78	385.00	5.72	-76.06
CCN1CC[NH+](CC(C)CNC(=O)C=CC2=CC=C(C(=O)[O-])C=C2)CC1	REAL300004565390	0	55	0.0	-79.57	420.74	8.33	-71.24
CC[NH+]1CCN(CC(C)CNC(=O)C=CC2=CC=C(C(=O)[O-])C=C2)CC1	REAL300004565390	1	55	0.0	-75.52	423.43	8.66	-66.86
CCN1CC[NH+](CC(C)CNC(=O)C2=CC(C(=O)[O-])=CC([N+](=O)[O-])=C2)CC1	REAL300004565391	0	53	0.0	-62.97	414.38	7.81	-55.16
CC[NH+]1CCN(CC(C)CNC(=O)C2=CC(C(=O)[O-])=CC([N+](=O)[O-])=C2)CC1	REAL300004565391	1	53	0.0	-60.99	417.40	8.10	-52.89
CCN1CC[NH+](CC(C)CNC(=O)C2=CC(C(=O)[O-])=CC([N+](=O)[O-])=C2)CC1	REAL300004565392	0	53	0.0	-62.97	414.38	7.81	-55.16
CC[NH+]1CCN(CC(C)CNC(=O)C2=CC(C(=O)[O-])=CC([N+](=O)[O-])=C2)CC1	REAL300004565392	1	53	0.0	-60.99	417.40	8.10	-52.89
CCN1CC[NH+](CC(C)CNC(=O)C2=CC(C(=O)[O-])=NN2C2=CC=CC=C2)CC1	REAL300004565393	0	58	0.0	-77.79	444.46	8.18	-69.61
CC[NH+]1CCN(CC(C)CNC(=O)C2=CC(C(=O)[O-])=NN2C2=CC=CC=C2)CC1	REAL300004565393	1	58	0.0	-74.40	446.48	8.47	-65.93
CCN1CC[NH+](CC(C)CNC(=O)C2=CC=C(C(=O)[O-])O2)CC1	REAL300004565394	0	48	0.0	-64.86	372.65	5.54	-59.32
CC[NH+]1CCN(CC(C)CNC(=O)C2=CC=C(C(=O)[O-])O2)CC1	REAL300004565394	1	48	0.0	-63.92	374.99	5.82	-58.10
CCN1CC[NH+](CC(C)CNC(=O)CCC2=CC=CC=C2C(=O)[O-])CC1	REAL300004565395	0	57	0.0	-70.85	423.41	8.38	-62.47
CC[NH+]1CCN(CC(C)CNC(=O)CCC2=CC=CC=C2C(=O)[O-])CC1	REAL300004565395	1	57	0.0	-75.52	425.98	8.64	-66.88
CCN1CC[NH+](CC(C)CNC(=O)C2=CC(C)=C(OCC(=O)[O-])C(C)=C2)CC1	REAL300004565396	0	61	0.0	-78.27	461.31	8.98	-69.29
CC[NH+]1CCN(CC(C)CNC(=O)C2=CC(C)=C(OCC(=O)[O-])C(C)=C2)CC1	REAL300004565396	1	61	0.0	-75.12	464.33	9.25	-65.87
CCN1CC[NH+](CC(C)CNC(=O)CC2=CC=CC(C(=O)[O-])=C2)CC1	REAL300004565397	0	54	0.0	-83.29	410.99	7.81	-75.48
CC[NH+]1CCN(CC(C)CNC(=O)CC2=CC=CC(C(=O)[O-])=C2)CC1	REAL300004565397	1	54	0.0	-76.77	413.59	8.15	-68.62
CCN1CC[NH+](CC(C)CNC(=O)C2CCCC(C(=O)[O-])C2)CC1	REAL300004565398	0	57	0.0	-82.73	412.33	7.38	-75.35
CC[NH+]1CCN(CC(C)CNC(=O)C2CCCC(C(=O)[O-])C2)CC1	REAL300004565398	1	57	0.0	-77.81	415.03	7.72	-70.09
CCN1CC[NH+](CC(C)CNC(=O)C2=CC=C(C(=O)[O-])N=C2)CC1	REAL300004565399	0	50	0.0	-75.03	382.00	5.34	-69.69
CC[NH+]1CCN(CC(C)CNC(=O)C2=CC=C(C(=O)[O-])N=C2)CC1	REAL300004565399	1	50	0.0	-73.05	385.11	5.66	-67.39
CCN1CC[NH+](CC(C)CNC(=O)C2=CC=C(C(=O)[O-])C=N2)CC1	REAL300004565400	0	50	0.0	-66.73	383.62	5.42	-61.31
CC[NH+]1CCN(CC(C)CNC(=O)C2=CC=C(C(=O)[O-])C=N2)CC1	REAL300004565400	1	50	0.0	-63.96	386.32	5.75	-58.21
CCN1CC[NH+](CC(C)CNC(=O)CC(C)(C)CC(=O)[O-])CC1	REAL300004565401	0	56	0.0	-71.48	395.30	6.55	-64.93
CC[NH+]1CCN(CC(C)CNC(=O)CC(C)(C)CC(=O)[O-])CC1	REAL300004565401	1	56	0.0	-73.37	398.39	6.87	-66.50
CCN1CC[NH+](CC(C)CNC(=O)C2=CC=C(C(=O)[O-])C=C2F)CC1	REAL300004565402	0	51	0.0	-76.41	390.74	7.22	-69.19
CC[NH+]1CCN(CC(C)CNC(=O)C2=CC=C(C(=O)[O-])C=C2F)CC1	REAL300004565402	1	51	0.0	-73.38	393.76	7.50	-65.88
CCN1CC[NH+](CC(C)CNC(=O)C2=CN=C(C(=O)[O-])C=N2)CC1	REAL300004565403	0	49	0.0	-69.28	379.20	3.55	-65.73
CC[NH+]1CCN(CC(C)CNC(=O)C2=CN=C(C(=O)[O-])C=N2)CC1	REAL300004565403	1	49	0.0	-65.78	381.90	3.89	-61.89
CCN1CC[NH+](CC(C)CNC(=O)[C@H]2CC[C@H](C(=O)[O-])CC2)CC1	REAL300004565404	0	57	0.0	-72.86	410.94	7.33	-65.53
CC[NH+]1CCN(CC(C)CNC(=O)[C@H]2CC[C@H](C(=O)[O-])CC2)CC1	REAL300004565404	1	57	0.0	-73.71	414.18	7.61	-66.10
CCN1CC[NH+](CC(C)CNC(=O)C2CCC(C(=O)[O-])CC2)CC1	REAL300004565405	0	57	0.0	-76.98	404.58	7.20	-69.78
CC[NH+]1CCN(CC(C)CNC(=O)C2CCC(C(=O)[O-])CC2)CC1	REAL300004565405	1	57	0.0	-79.00	408.16	7.50	-71.50
CCN1CC[NH+](CC(C)CNC(=O)CC2=CC=C(C(=O)[O-])C=C2)CC1	REAL300004565406	0	54	0.0	-85.89	411.02	7.84	-78.05
CC[NH+]1CCN(CC(C)CNC(=O)CC2=CC=C(C(=O)[O-])C=C2)CC1	REAL300004565406	1	54	0.0	-80.98	413.58	8.16	-72.82
CCN1CC[NH+](CC(C)CNC(=O)CN2C=C(C(=O)[O-])N=N2)CC1	REAL300004565407	0	50	0.0	-87.54	388.04	3.80	-83.74
CC[NH+]1CCN(CC(C)CNC(=O)CN2C=C(C(=O)[O-])N=N2)CC1	REAL300004565407	1	50	0.0	-86.59	390.38	4.07	-82.52
CCN1CC[NH+](CC(C)CNC(=O)C2=CC=C(C(=O)[O-])C(C)=N2)CC1	REAL300004565408	0	53	0.0	-66.80	399.88	5.93	-60.87
CC[NH+]1CCN(CC(C)CNC(=O)C2=CC=C(C(=O)[O-])C(C)=N2)CC1	REAL300004565408	1	53	0.0	-63.74	402.50	6.35	-57.39
CCN1CC[NH+](CC(C)CNC(=O)C2=CC=C(C(=O)[O-])C=C2)CC1	REAL300004565409	0	51	0.0	-76.11	386.35	7.16	-68.95
CC[NH+]1CCN(CC(C)CNC(=O)C2=CC=C(C(=O)[O-])C=C2)CC1	REAL300004565409	1	51	0.0	-73.50	388.55	7.42	-66.08
CCN1CC[NH+](CC(C)CNC(=O)[C@H]2CC[C@@H](C(=O)[O-])C2)CC1	REAL300004565410	0	54	0.0	-80.84	394.67	6.70	-74.14
CC[NH+]1CCN(CC(C)CNC(=O)[C@H]2CC[C@@H](C(=O)[O-])C2)CC1	REAL300004565410	1	54	0.0	-80.58	397.11	7.02	-73.56
CCN1CC[NH+](CC(C)CNC(=O)C2=CC=CC(CC(=O)[O-])=C2)CC1	REAL300004565411	0	54	0.0	-79.30	408.41	7.91	-71.39
CC[NH+]1CCN(CC(C)CNC(=O)C2=CC=CC(CC(=O)[O-])=C2)CC1	REAL300004565411	1	54	0.0	-73.38	411.10	8.24	-65.14
CCN1CC[NH+](CC(C)CNC(=O)C2=C(CC(=O)[O-])OC=C2)CC1	REAL300004565412	0	51	0.0	-77.91	388.65	6.07	-71.84
CC[NH+]1CCN(CC(C)CNC(=O)C2=C(CC(=O)[O-])OC=C2)CC1	REAL300004565412	1	51	0.0	-72.57	391.34	6.39	-66.18
CCN1CC[NH+](CC(C)CNC(=O)C2=C(CC(=O)[O-])OC=C2C)CC1	REAL300004565413	0	54	0.0	-61.54	415.52	6.69	-54.85
CC[NH+]1CCN(CC(C)CNC(=O)C2=C(CC(=O)[O-])OC=C2C)CC1	REAL300004565413	1	54	0.0	-62.33	418.54	6.97	-55.36
CCN1CC[NH+](CC(C)CNC(=O)C2=CC(C(=O)[O-])=CC=N2)CC1	REAL300004565414	0	50	0.0	-74.03	383.82	5.43	-68.60
CC[NH+]1CCN(CC(C)CNC(=O)C2=CC(C(=O)[O-])=CC=N2)CC1	REAL300004565414	1	50	0.0	-73.34	386.83	5.72	-67.62
CCN1CC[NH+](CC(C)CNC(=O)C23CC(C(=O)[O-])(C2)C3)CC1	REAL300004565415	0	52	0.0	-74.16	388.33	6.52	-67.64
CC[NH+]1CCN(CC(C)CNC(=O)C23CC(C(=O)[O-])(C2)C3)CC1	REAL300004565415	1	52	0.0	-70.01	391.65	7.01	-63.00
CCN1CC[NH+](CC(C)CNC(=O)C2(C(=O)[O-])CCC2)CC1	REAL300004565416	0	51	0.0	-57.59	373.16	6.13	-51.46
CC[NH+]1CCN(CC(C)CNC(=O)C2(C(=O)[O-])CCC2)CC1	REAL300004565416	1	51	0.0	-60.28	375.35	6.41	-53.87
CCN1CC[NH+](CC(C)CNC(=O)CC2CCC(C(=O)[O-])CC2)CC1	REAL300004565417	0	60	0.0	-78.01	430.94	8.06	-69.95
CC[NH+]1CCN(CC(C)CNC(=O)CC2CCC(C(=O)[O-])CC2)CC1	REAL300004565417	1	60	0.0	-79.96	434.03	8.37	-71.59
CCN1CC[NH+](CC(C)CNC(=O)C23CCC(C(=O)[O-])(CC2)C3)CC1	REAL300004565418	0	58	0.0	-83.55	420.19	7.53	-76.02
CC[NH+]1CCN(CC(C)CNC(=O)C23CCC(C(=O)[O-])(CC2)C3)CC1	REAL300004565418	1	58	0.0	-81.83	420.20	7.60	-74.23
CCN1CC[NH+](CC(C)CNC(=O)C23CCC(C(=O)[O-])(CC2)CC3)CC1	REAL300004565419	0	61	0.0	-77.55	429.92	8.06	-69.49
CC[NH+]1CCN(CC(C)CNC(=O)C23CCC(C(=O)[O-])(CC2)CC3)CC1	REAL300004565419	1	61	0.0	-74.72	431.63	8.27	-66.45
CCN1CC[NH+](CC(C)CNC(=O)CC(C)(C)CC(=O)[O-])CC1	REAL300004565420	0	56	0.0	-71.48	395.30	6.55	-64.93
CC[NH+]1CCN(CC(C)CNC(=O)CC(C)(C)CC(=O)[O-])CC1	REAL300004565420	1	56	0.0	-73.37	398.39	6.87	-66.50
CCN1CC[NH+](CC(C)CNC(=O)CC(C)CC(=O)[O-])CC1	REAL300004565421	0	53	0.0	-72.98	385.55	6.18	-66.80
CC[NH+]1CCN(CC(C)CNC(=O)CC(C)CC(=O)[O-])CC1	REAL300004565421	1	53	0.0	-75.68	388.64	6.49	-69.19
CCN1CC[NH+](CC(C)CNC(=O)C2=CC=NC3=C(C(=O)[O-])C=NN32)CC1	REAL300004565422	0	53	0.0	-77.78	408.08	6.46	-71.32
CC[NH+]1CCN(CC(C)CNC(=O)C2=CC=NC3=C(C(=O)[O-])C=NN32)CC1	REAL300004565422	1	53	0.0	-76.29	411.10	6.74	-69.55
CCN1CC[NH+](CC(C)CNC(=O)C2=C(CC(=O)[O-])C3=CC=CC=C3N2)CC1	REAL300004565423	0	58	0.0	-83.26	438.37	7.86	-75.40
CC[NH+]1CCN(CC(C)CNC(=O)C2=C(CC(=O)[O-])C3=CC=CC=C3N2)CC1	REAL300004565423	1	58	0.0	-83.53	441.39	8.15	-75.38
CC[NH+]1CCN(CC(C)CNC(=O)C2=NOC(C(=O)[O-])=C2)CC1	REAL300004565424	0	47	0.0	-63.49	370.10	5.00	-58.49
CCN1CC[NH+](CC(C)CNC(=O)C2=NOC(C(=O)[O-])=C2)CC1	REAL300004565424	1	47	0.0	-65.09	367.09	4.71	-60.38
CCN1CC[NH+](CC(C)CNC(=O)C2(C(=O)[O-])CCCC2)CC1	REAL300004565425	0	54	0.0	-59.41	388.16	6.78	-52.63
CC[NH+]1CCN(CC(C)CNC(=O)C2(C(=O)[O-])CCCC2)CC1	REAL300004565425	1	54	0.0	-58.79	390.71	7.10	-51.69
CCN1CC[NH+](CC(C)CNC(=O)C2=C(C)OC(C(=O)[O-])=C2)CC1	REAL300004565426	0	51	0.0	-69.03	389.35	6.30	-62.73
CC[NH+]1CCN(CC(C)CNC(=O)C2=C(C)OC(C(=O)[O-])=C2)CC1	REAL300004565426	1	51	0.0	-67.17	392.04	6.64	-60.53
CCN1CC[NH+](CC(C)CNC(=O)C2=CC(C)=C(C(=O)[O-])O2)CC1	REAL300004565427	0	51	0.0	-65.15	390.57	6.13	-59.02
CC[NH+]1CCN(CC(C)CNC(=O)C2=CC(C)=C(C(=O)[O-])O2)CC1	REAL300004565427	1	51	0.0	-63.94	390.09	6.16	-57.78
CCN1CC[NH+](CC(C)CNC(=O)CN2C=C(C(=O)[O-])C=N2)CC1	REAL300004565428	0	51	0.0	-83.65	392.96	5.29	-78.36
CC[NH+]1CCN(CC(C)CNC(=O)CN2C=C(C(=O)[O-])C=N2)CC1	REAL300004565428	1	51	0.0	-83.02	395.30	5.56	-77.46
CCN1CC[NH+](CC(C)CNC(=O)C2=CC=C(C=CC(=O)[O-])O2)CC1	REAL300004565429	0	52	0.0	-68.22	405.77	6.73	-61.49
CC[NH+]1CCN(CC(C)CNC(=O)C2=CC=C(C=CC(=O)[O-])O2)CC1	REAL300004565429	1	52	0.0	-66.72	408.79	7.02	-59.70
CCN1CC[NH+](CC(C)CNC(=O)C2(C(=O)[O-])CC3(CCC3)C2)CC1	REAL300004565430	0	58	0.0	-53.13	417.27	7.82	-45.31
CC[NH+]1CCN(CC(C)CNC(=O)C2(C(=O)[O-])CC3(CCC3)C2)CC1	REAL300004565430	1	58	0.0	-62.86	419.57	8.14	-54.72
CCN1CC[NH+](CC(C)CNC(=O)C2=CC=C(OCC(=O)[O-])C=C2)CC1	REAL300004565431	0	55	0.0	-75.82	417.32	7.43	-68.39
CC[NH+]1CCN(CC(C)CNC(=O)C2=CC=C(OCC(=O)[O-])C=C2)CC1	REAL300004565431	1	55	0.0	-71.39	419.92	7.77	-63.62
CCN1CC[NH+](CC(C)CNC(=O)CCSCC(=O)[O-])CC1	REAL300004565432	0	51	0.0	-70.97	395.97	6.32	-64.65
CC[NH+]1CCN(CC(C)CNC(=O)CCSCC(=O)[O-])CC1	REAL300004565432	1	51	0.0	-71.55	399.07	6.63	-64.92
CCN1CC[NH+](CC(C)CNC(=O)C2=CC=C(C(=O)[O-])C=N2)CC1	REAL300004565433	0	50	0.0	-66.73	383.62	5.42	-61.31
CC[NH+]1CCN(CC(C)CNC(=O)C2=CC=C(C(=O)[O-])C=N2)CC1	REAL300004565433	1	50	0.0	-63.96	386.32	5.75	-58.21
CCN1CC[NH+](CC(C)CNC(=O)COCC(=O)[O-])CC1	REAL300004565434	0	48	0.0	-76.07	365.08	4.98	-71.09
CC[NH+]1CCN(CC(C)CNC(=O)COCC(=O)[O-])CC1	REAL300004565434	1	48	0.0	-79.47	368.17	5.30	-74.17
CCN1CC[NH+](CC(C)CNC(=O)C2=CC(C(=O)[O-])=NN2C)CC1	REAL300004565435	0	51	0.0	-74.37	388.66	4.81	-69.56
CC[NH+]1CCN(CC(C)CNC(=O)C2=CC(C(=O)[O-])=NN2C)CC1	REAL300004565435	1	51	0.0	-71.41	390.88	5.17	-66.24
CCN1CC[NH+](CC(C)CNC(=O)[C@H]2C[C@@H](C)[C@H](C(=O)[O-])O2)CC1	REAL300004565436	0	55	0.0	-81.35	408.68	6.68	-74.67
CC[NH+]1CCN(CC(C)CNC(=O)[C@H]2C[C@@H](C)[C@H](C(=O)[O-])O2)CC1	REAL300004565436	1	55	0.0	-80.09	411.37	7.03	-73.06
CCN1CC[NH+](CC(C)CNC(=O)C(C)(C)CCC(=O)[O-])CC1	REAL300004565437	0	56	0.0	-76.36	404.11	6.68	-69.68
CC[NH+]1CCN(CC(C)CNC(=O)C(C)(C)CCC(=O)[O-])CC1	REAL300004565437	1	56	0.0	-78.95	407.20	7.00	-71.95
CCN1CC[NH+](CC(C)CNC(=O)C2=CC=C(CC(=O)[O-])C=C2)CC1	REAL300004565438	0	54	0.0	-72.96	408.50	7.92	-65.04
CC[NH+]1CCN(CC(C)CNC(=O)C2=CC=C(CC(=O)[O-])C=C2)CC1	REAL300004565438	1	54	0.0	-68.31	411.09	8.25	-60.06
CCN1CC[NH+](CC(C)CNC(=O)C2=CC=C(C=CC(=O)[O-])C=C2)CC1	REAL300004565439	0	55	0.0	-77.41	418.39	8.43	-68.98
CC[NH+]1CCN(CC(C)CNC(=O)C2=CC=C(C=CC(=O)[O-])C=C2)CC1	REAL300004565439	1	55	0.0	-73.13	420.99	8.76	-64.37
CCN1CC[NH+](CC(C)CNC(=O)C=CC2=CC(C(=O)[O-])=CO2)CC1	REAL300004565440	0	52	0.0	-76.14	405.43	6.60	-69.54
CC[NH+]1CCN(CC(C)CNC(=O)C=CC2=CC(C(=O)[O-])=CO2)CC1	REAL300004565440	1	52	0.0	-74.38	407.63	6.85	-67.53
CCN1CC[NH+](CC(C)CNC(=O)C2=CC=CC=C2CCC(=O)[O-])CC1	REAL300004565441	0	57	0.0	-80.59	421.58	8.69	-71.90
CC[NH+]1CCN(CC(C)CNC(=O)C2=CC=CC=C2CCC(=O)[O-])CC1	REAL300004565441	1	57	0.0	-76.84	423.52	9.08	-67.76
CCN1CC[NH+](CC(C)CNC(=O)COCC2=C(C(=O)[O-])N=CO2)CC1	REAL300004565442	0	54	0.0	-85.05	419.00	2.89	-82.16
CC[NH+]1CCN(CC(C)CNC(=O)COCC2=C(C(=O)[O-])N=CO2)CC1	REAL300004565442	1	54	0.0	-84.38	422.00	3.18	-81.20
CCN1CC[NH+](CC(C)CNC(=O)C=CC2=CC=C(C(=O)[O-])O2)CC1	REAL300004565443	0	52	0.0	-72.17	406.96	6.96	-65.21
CC[NH+]1CCN(CC(C)CNC(=O)C=CC2=CC=C(C(=O)[O-])O2)CC1	REAL300004565443	1	52	0.0	-70.81	409.16	7.21	-63.60
CCN1CC[NH+](CC(C)CNC(=O)[C@H]2CC[C@@H](C(=O)[O-])C2)CC1	REAL300004565444	0	54	0.0	-80.84	394.67	6.70	-74.14
CC[NH+]1CCN(CC(C)CNC(=O)[C@H]2CC[C@@H](C(=O)[O-])C2)CC1	REAL300004565444	1	54	0.0	-80.58	397.11	7.02	-73.56
CCN1CC[NH+](CC(C)CNC(=O)C2=CC=C(C)C(C(=O)[O-])=C2)CC1	REAL300004565445	0	54	0.0	-85.10	402.21	7.68	-77.42
CC[NH+]1CCN(CC(C)CNC(=O)C2=CC=C(C)C(C(=O)[O-])=C2)CC1	REAL300004565445	1	54	0.0	-80.89	408.63	8.22	-72.67
CCN1CC[NH+](CC(C)CNC(=O)C2=CN=CC(C(=O)[O-])=C2)CC1	REAL300004565446	0	50	0.0	-77.75	381.38	5.36	-72.39
CC[NH+]1CCN(CC(C)CNC(=O)C2=CN=CC(C(=O)[O-])=C2)CC1	REAL300004565446	1	50	0.0	-72.33	384.07	5.69	-66.64
CCN1CC[NH+](CC(C)CNC(=O)C2=CC(C(=O)[O-])=CN=C2C)CC1	REAL300004565447	0	53	0.0	-63.47	397.66	6.01	-57.46
CC[NH+]1CCN(CC(C)CNC(=O)C2=CC(C(=O)[O-])=CN=C2C)CC1	REAL300004565447	1	53	0.0	-61.95	400.15	6.37	-55.58
CCN1CC[NH+](CC(C)CNC(=O)CN2C=CC(C(=O)[O-])=N2)CC1	REAL300004565448	0	51	0.0	-93.57	392.29	5.31	-88.26
CC[NH+]1CCN(CC(C)CNC(=O)CN2C=CC(C(=O)[O-])=N2)CC1	REAL300004565448	1	51	0.0	-95.72	391.82	5.34	-90.38
CCN1CC[NH+](CC(C)CNC(=O)CCCN2C=CC(C(=O)[O-])=N2)CC1	REAL300004565449	0	57	0.0	-93.79	435.90	6.68	-87.11
CC[NH+]1CCN(CC(C)CNC(=O)CCCN2C=CC(C(=O)[O-])=N2)CC1	REAL300004565449	1	57	0.0	-91.12	438.59	7.02	-84.10
CCN1CC[NH+](CC(C)CNC(=O)[C@H]2CC[C@H]2C(=O)[O-])CC1	REAL300004565450	0	51	0.0	-61.59	373.57	6.01	-55.58
CC[NH+]1CCN(CC(C)CNC(=O)[C@H]2CC[C@H]2C(=O)[O-])CC1	REAL300004565450	1	51	0.0	-84.64	375.25	7.50	-77.14
CCN1CC[NH+](CC(C)CNC(=O)[C@H]2CC[C@@H](CCC(=O)[O-])O2)CC1	REAL300004565451	0	58	0.0	-82.95	429.02	6.98	-75.97
CC[NH+]1CCN(CC(C)CNC(=O)[C@H]2CC[C@@H](CCC(=O)[O-])O2)CC1	REAL300004565451	1	58	0.0	-83.34	430.07	7.17	-76.17
CCN1CC[NH+](CC(C)CNC(=O)CC[C@@H]2C[C@H](C(=O)[O-])CO2)CC1	REAL300004565452	0	58	0.0	-75.38	427.86	5.81	-69.57
CC[NH+]1CCN(CC(C)CNC(=O)CC[C@@H]2C[C@H](C(=O)[O-])CO2)CC1	REAL300004565452	1	58	0.0	-74.74	430.86	6.17	-68.57
CCN1CC[NH+](CC(C)CNC(=O)[C@H]2CC[C@H]2C(=O)[O-])CC1	REAL300004565453	0	51	0.0	-61.59	373.57	6.01	-55.58
CC[NH+]1CCN(CC(C)CNC(=O)[C@H]2CC[C@H]2C(=O)[O-])CC1	REAL300004565453	1	51	0.0	-84.64	375.25	7.50	-77.14
CCN1CC[NH+](CC(C)CNC(=O)C2=C(C)C=C(C(=O)[O-])O2)CC1	REAL300004565454	0	51	0.0	-65.19	390.45	6.23	-58.96
CC[NH+]1CCN(CC(C)CNC(=O)C2=C(C)C=C(C(=O)[O-])O2)CC1	REAL300004565454	1	51	0.0	-64.33	393.47	6.51	-57.82
CCN1CC[NH+](CC(C)CNC(=O)[C@@H]2C3C=CC(CC3)[C@@H]2C(=O)[O-])CC1	REAL300004565455	0	59	0.0	-51.18	409.43	8.49	-42.69
CC[NH+]1CCN(CC(C)CNC(=O)[C@@H]2C3C=CC(CC3)[C@@H]2C(=O)[O-])CC1	REAL300004565455	1	59	0.0	-68.70	419.88	8.56	-60.14
CCN1CC[NH+](CC(C)CNC(=O)C(C(=O)[O-])C(C)C)CC1	REAL300004565456	0	53	0.0	-63.95	381.30	5.88	-58.07
CC[NH+]1CCN(CC(C)CNC(=O)C(C(=O)[O-])C(C)C)CC1	REAL300004565456	1	53	0.0	-63.38	382.25	6.56	-56.82
CCN1CC[NH+](CC(C)CNC(=O)[C@H]2CCCC[C@H]2C(=O)[O-])CC1	REAL300004565457	0	57	0.0	-76.40	399.67	7.92	-68.48
CC[NH+]1CCN(CC(C)CNC(=O)[C@H]2CCCC[C@H]2C(=O)[O-])CC1	REAL300004565457	1	57	0.0	-77.95	402.00	8.23	-69.72
CCN1CC[NH+](CC(C)CNC(=O)C2(C(=O)[O-])CC2C2=CC=CC=C2)CC1	REAL300004565459	0	58	0.0	-55.00	426.35	8.98	-46.02
CC[NH+]1CCN(CC(C)CNC(=O)C2(C(=O)[O-])CC2C2=CC=CC=C2)CC1	REAL300004565459	1	58	0.0	-59.38	428.48	9.24	-50.14
CCN1CC[NH+](CC(C)CNC(=O)C2=C(CC(=O)[O-])C3=CC=CC=C3N2)CC1	REAL300004565460	0	58	0.0	-83.26	438.37	7.86	-75.40
CC[NH+]1CCN(CC(C)CNC(=O)C2=C(CC(=O)[O-])C3=CC=CC=C3N2)CC1	REAL300004565460	1	58	0.0	-83.53	441.39	8.15	-75.38
CCN1CC[NH+](CC(C)CNC(=O)CN2C=C(C(=O)[O-])C3=CC=CC=C32)CC1	REAL300004565461	0	58	0.0	-94.03	444.23	9.27	-84.76
CC[NH+]1CCN(CC(C)CNC(=O)CN2C=C(C(=O)[O-])C3=CC=CC=C32)CC1	REAL300004565461	1	58	0.0	-91.59	446.92	9.60	-81.99
CCN1CC[NH+](CC(C)CNC(=O)C2CC3(CC3C(=O)[O-])C2)CC1	REAL300004565462	0	55	0.0	-82.38	409.14	7.53	-74.85
CC[NH+]1CCN(CC(C)CNC(=O)C2CC3(CC3C(=O)[O-])C2)CC1	REAL300004565462	1	55	0.0	-74.13	409.99	7.81	-66.32
CCN1CC[NH+](CC(C)CNC(=O)[C@H]2C[C@@H](C(=O)[O-])C2)CC1	REAL300004565463	0	51	0.0	-77.14	376.85	6.01	-71.13
CC[NH+]1CCN(CC(C)CNC(=O)[C@H]2C[C@@H](C(=O)[O-])C2)CC1	REAL300004565463	1	51	0.0	-76.16	379.35	6.41	-69.75
CCN1CC[NH+](CC(C)CNC(=O)[C@H]2C[C@]2(C(=O)[O-])C(C)C)CC1	REAL300004565464	0	57	0.0	-75.50	419.47	8.19	-67.31
CC[NH+]1CCN(CC(C)CNC(=O)[C@H]2C[C@]2(C(=O)[O-])C(C)C)CC1	REAL300004565464	1	57	0.0	-85.38	419.18	8.59	-76.79
CCN1CC[NH+](CC(C)CNC(=O)C2=CC(C(=O)[O-])=CC=C2C)CC1	REAL300004565465	0	54	0.0	-65.13	402.24	7.82	-57.31
CC[NH+]1CCN(CC(C)CNC(=O)C2=CC(C(=O)[O-])=CC=C2C)CC1	REAL300004565465	1	54	0.0	-64.79	404.92	8.19	-56.60
CCN1CC[NH+](CC(C)CNC(=O)C2CC(C)(C(=O)[O-])C2)CC1	REAL300004565466	0	54	0.0	-67.36	395.31	6.53	-60.83
CC[NH+]1CCN(CC(C)CNC(=O)C2CC(C)(C(=O)[O-])C2)CC1	REAL300004565466	1	54	0.0	-67.36	397.71	6.81	-60.55
CCN1CC[NH+](CC(C)CNC(=O)C2=C(C(=O)[O-])SC=C2)CC1	REAL300004565467	0	48	0.0	-81.98	373.29	7.11	-74.87
CC[NH+]1CCN(CC(C)CNC(=O)C2=C(C(=O)[O-])SC=C2)CC1	REAL300004565467	1	48	0.0	-82.93	378.38	7.39	-75.54
CCN1CC[NH+](CC(C)CNC(=O)C2=CC(C(=O)[O-])=NN2)CC1	REAL300004565468	0	48	0.0	-80.52	370.08	3.58	-76.94
CC[NH+]1CCN(CC(C)CNC(=O)C2=CC(C(=O)[O-])=NN2)CC1	REAL300004565468	1	48	0.0	-77.88	369.60	3.61	-74.27
CCN1CC[NH+](CC(C)CNC(=O)C2=CN=CC(C(=O)[O-])=C2C)CC1	REAL300004565469	0	53	0.0	-75.68	391.89	5.92	-69.76
CC[NH+]1CCN(CC(C)CNC(=O)C2=CN=CC(C(=O)[O-])=C2C)CC1	REAL300004565469	1	53	0.0	-70.55	394.36	6.25	-64.30
CCCC(C(=O)[O-])C(=O)NCC(C)C[NH+]1CCN(CC)CC1	REAL300004565470	0	53	0.0	-56.42	392.43	6.35	-50.07
CCCC(C(=O)[O-])C(=O)NCC(C)CN1CC[NH+](CC)CC1	REAL300004565470	1	53	0.0	-62.61	395.52	6.65	-55.96
CCN1CC[NH+](CC(C)CNC(=O)C2=CC=C(C(=O)[O-])C=C2C)CC1	REAL300004565471	0	54	0.0	-76.21	402.24	7.82	-68.39
CC[NH+]1CCN(CC(C)CNC(=O)C2=CC=C(C(=O)[O-])C=C2C)CC1	REAL300004565471	1	54	0.0	-71.73	404.88	8.21	-63.52
CCN1CC[NH+](CC(C)CNC(=O)C2=CC=C(C(=O)[O-])C=C2Cl)CC1	REAL300004565472	0	51	0.0	-74.96	398.70	7.65	-67.31
CC[NH+]1CCN(CC(C)CNC(=O)C2=CC=C(C(=O)[O-])C=C2Cl)CC1	REAL300004565472	1	51	0.0	-71.96	401.71	7.93	-64.03
CCN1CC[NH+](CC(C)CNC(=O)C2CC3(CC(C(=O)[O-])C3)C2)CC1	REAL300004565473	0	58	0.0	-77.71	427.32	8.01	-69.70
CC[NH+]1CCN(CC(C)CNC(=O)C2CC3(CC(C(=O)[O-])C3)C2)CC1	REAL300004565473	1	58	0.0	-76.21	426.66	8.03	-68.18
CCN1CC[NH+](CC(C)CNC(=O)C2=CC(OC)=CC(C(=O)[O-])=N2)CC1	REAL300004565474	0	54	0.0	-61.80	413.98	4.70	-57.10
CC[NH+]1CCN(CC(C)CNC(=O)C2=CC(OC)=CC(C(=O)[O-])=N2)CC1	REAL300004565474	1	54	0.0	-62.94	416.76	5.07	-57.87
CCN1CC[NH+](CC(C)CNC(=O)C2=CC=C(C(=O)[O-])N2C)CC1	REAL300004565475	0	52	0.0	-76.30	389.13	6.36	-69.94
CC[NH+]1CCN(CC(C)CNC(=O)C2=CC=C(C(=O)[O-])N2C)CC1	REAL300004565475	1	52	0.0	-74.09	390.68	6.59	-67.50
CCN1CC[NH+](CC(C)CNC(=O)C2(C(=O)[O-])CC=CC2)CC1	REAL300004565476	0	52	0.0	-60.91	382.69	6.68	-54.23
CC[NH+]1CCN(CC(C)CNC(=O)C2(C(=O)[O-])CC=CC2)CC1	REAL300004565476	1	52	0.0	-62.44	385.05	6.95	-55.49
CCN1CC[NH+](CC(C)CNC(=O)C2=CC=C(CCC(=O)[O-])C=C2)CC1	REAL300004565477	0	57	0.0	-75.17	429.90	8.72	-66.45
CC[NH+]1CCN(CC(C)CNC(=O)C2=CC=C(CCC(=O)[O-])C=C2)CC1	REAL300004565477	1	57	0.0	-70.58	432.49	9.06	-61.52
CCN1CC[NH+](CC(C)CNC(=O)C2=C(C(=O)[O-])C(C)=NN2)CC1	REAL300004565478	0	51	0.0	-78.24	381.75	4.97	-73.27
CC[NH+]1CCN(CC(C)CNC(=O)C2=C(C(=O)[O-])C(C)=NN2)CC1	REAL300004565478	1	51	0.0	-74.22	384.46	5.31	-68.91
CCN1CC[NH+](CC(C)CNC(=O)CC2(CC(=O)[O-])CC2)CC1	REAL300004565479	0	54	0.0	-67.34	397.77	6.88	-60.46
CC[NH+]1CCN(CC(C)CNC(=O)CC2(CC(=O)[O-])CC2)CC1	REAL300004565479	1	54	0.0	-68.71	400.11	7.16	-61.55
CCN1CC[NH+](CC(C)CNC(=O)C2CC3(C2)C(C(=O)[O-])C3(F)F)CC1	REAL300004565480	0	55	0.0	-73.18	420.22	7.63	-65.55
CC[NH+]1CCN(CC(C)CNC(=O)C2CC3(C2)C(C(=O)[O-])C3(F)F)CC1	REAL300004565480	1	55	0.0	-72.84	422.64	7.91	-64.93
CCN1CC[NH+](CC(C)CNC(=O)C2=CSC(C(=O)[O-])=N2)CC1	REAL300004565481	0	47	0.0	-61.63	375.89	4.30	-57.33
CC[NH+]1CCN(CC(C)CNC(=O)C2=CSC(C(=O)[O-])=N2)CC1	REAL300004565481	1	47	0.0	-62.16	378.90	4.59	-57.57
CCN1CC[NH+](CC(C)CNC(=O)C(OC)C(=O)[O-])CC1	REAL300004565482	0	48	0.0	-57.61	361.51	4.86	-52.75
CC[NH+]1CCN(CC(C)CNC(=O)C(OC)C(=O)[O-])CC1	REAL300004565482	1	48	0.0	-66.64	365.27	5.15	-61.49
CCN1CC[NH+](CC(C)CNC(=O)[C@@]2(C)C[C@H]2C(=O)[O-])CC1	REAL300004565483	0	51	0.0	-59.07	380.61	5.92	-53.15
CC[NH+]1CCN(CC(C)CNC(=O)[C@@]2(C)C[C@H]2C(=O)[O-])CC1	REAL300004565483	1	51	0.0	-85.27	378.97	7.54	-77.73
CCN1CC[NH+](CC(C)CNC(=O)C2=C(C)SC(C(=O)[O-])=C2)CC1	REAL300004565484	0	51	0.0	-65.96	395.47	6.99	-58.97
CC[NH+]1CCN(CC(C)CNC(=O)C2=C(C)SC(C(=O)[O-])=C2)CC1	REAL300004565484	1	51	0.0	-65.13	399.34	7.33	-57.80
CCN1CC[NH+](CC(C)CNC(=O)C2=CC3=C(SC(C(=O)[O-])=C3)S2)CC1	REAL300004565485	0	51	0.0	-77.03	416.03	7.72	-69.31
CC[NH+]1CCN(CC(C)CNC(=O)C2=CC3=C(SC(C(=O)[O-])=C3)S2)CC1	REAL300004565485	1	51	0.0	-73.93	419.05	8.02	-65.91
CCN1CC[NH+](CC(C)CNC(=O)C2=CC(OC)=CC(C(=O)[O-])=C2Cl)CC1	REAL300004565486	0	55	0.0	-78.94	423.78	6.76	-72.18
CC[NH+]1CCN(CC(C)CNC(=O)C2=CC(OC)=CC(C(=O)[O-])=C2Cl)CC1	REAL300004565486	1	55	0.0	-73.40	426.62	7.16	-66.24
CCN1CC[NH+](CC(C)CNC(=O)C2=C(F)C=CC(C(=O)[O-])=C2C)CC1	REAL300004565487	0	54	0.0	-66.98	410.15	7.44	-59.54
CC[NH+]1CCN(CC(C)CNC(=O)C2=C(F)C=CC(C(=O)[O-])=C2C)CC1	REAL300004565487	1	54	0.0	-64.42	416.67	7.89	-56.53
CCN1CC[NH+](CC(C)CNC(=O)C2=CC3=C(C(=O)[O-])C=CC=C3S2)CC1	REAL300004565488	0	54	0.0	-84.52	421.39	8.43	-76.09
CC[NH+]1CCN(CC(C)CNC(=O)C2=CC3=C(C(=O)[O-])C=CC=C3S2)CC1	REAL300004565488	1	54	0.0	-83.89	424.40	8.72	-75.17
CCN1CC[NH+](CC(C)CNC(=O)CCC2=CC=CN=C2C(=O)[O-])CC1	REAL300004565489	0	56	0.0	-77.65	419.90	6.58	-71.07
CC[NH+]1CCN(CC(C)CNC(=O)CCC2=CC=CN=C2C(=O)[O-])CC1	REAL300004565489	1	56	0.0	-77.39	422.12	6.88	-70.51
CCN1CC[NH+](CC(C)CNC(=O)C23CC(C(=O)[O-])(C2)CO3)CC1	REAL300004565490	0	53	0.0	-70.04	396.53	4.71	-65.33
CC[NH+]1CCN(CC(C)CNC(=O)C23CC(C(=O)[O-])(C2)CO3)CC1	REAL300004565490	1	53	0.0	-68.32	398.36	5.00	-63.32
CCN1CC[NH+](CC(C)CNC(=O)/C=C/C2=CC=C(C(=O)[O-])C=C2)CC1	REAL300004565491	0	55	0.0	-79.56	420.73	8.33	-71.23
CC[NH+]1CCN(CC(C)CNC(=O)/C=C/C2=CC=C(C(=O)[O-])C=C2)CC1	REAL300004565491	1	55	0.0	-75.51	423.43	8.66	-66.85
CCN1CC[NH+](CC(C)CNC(=O)C2(C(=O)[O-])CC2C)CC1	REAL300004565492	0	51	0.0	-56.40	376.90	6.31	-50.09
CC[NH+]1CCN(CC(C)CNC(=O)C2(C(=O)[O-])CC2C)CC1	REAL300004565492	1	51	0.0	-60.41	375.04	6.68	-53.73
CCN1CC[NH+](CC(C)CNC(=O)C2(C(=O)[O-])CC3(CCC3)C2)CC1	REAL300004565493	0	58	0.0	-53.13	417.27	7.82	-45.31
CC[NH+]1CCN(CC(C)CNC(=O)C2(C(=O)[O-])CC3(CCC3)C2)CC1	REAL300004565493	1	58	0.0	-62.86	419.57	8.14	-54.72
CCN1CC[NH+](CC(C)CNC(=O)C2=C(C(=O)[O-])C=NN2C)CC1	REAL300004565494	0	51	0.0	-72.22	392.19	4.57	-67.65
CC[NH+]1CCN(CC(C)CNC(=O)C2=C(C(=O)[O-])C=NN2C)CC1	REAL300004565494	1	51	0.0	-74.98	395.22	4.85	-70.13
CCN1CC[NH+](CC(C)CNC(=O)C2=CC3=C(N2)C(C(=O)[O-])=CS3)CC1	REAL300004565495	0	52	0.0	-67.14	411.39	6.16	-60.98
CC[NH+]1CCN(CC(C)CNC(=O)C2=CC3=C(N2)C(C(=O)[O-])=CS3)CC1	REAL300004565495	1	52	0.0	-66.17	414.41	6.46	-59.71
CCN1CC[NH+](CC(C)CNC(=O)C2=CC3=C(C=C(C(=O)[O-])S3)N2)CC1	REAL300004565496	0	52	0.0	-77.52	411.57	6.30	-71.22
CC[NH+]1CCN(CC(C)CNC(=O)C2=CC3=C(C=C(C(=O)[O-])S3)N2)CC1	REAL300004565496	1	52	0.0	-72.58	414.27	6.63	-65.95
CCN1CC[NH+](CC(C)CNC(=O)C2=CC3=C(N2)C(C(=O)[O-])=CO3)CC1	REAL300004565497	0	52	0.0	-68.72	402.74	5.29	-63.43
CC[NH+]1CCN(CC(C)CNC(=O)C2=CC3=C(N2)C(C(=O)[O-])=CO3)CC1	REAL300004565497	1	52	0.0	-66.79	405.44	5.62	-61.17
CCN1CC[NH+](CC(C)CNC(=O)C2=CC=CC(C(=O)[O-])=C2C)CC1	REAL300004565498	0	54	0.0	-82.61	396.37	7.71	-74.90
CC[NH+]1CCN(CC(C)CNC(=O)C2=CC=CC(C(=O)[O-])=C2C)CC1	REAL300004565498	1	54	0.0	-76.96	398.99	8.10	-68.86
CCN1CC[NH+](CC(C)CNC(=O)C=CC2=CC=C(C(=O)[O-])N=C2)CC1	REAL300004565499	0	54	0.0	-79.68	416.44	6.53	-73.15
CC[NH+]1CCN(CC(C)CNC(=O)C=CC2=CC=C(C(=O)[O-])N=C2)CC1	REAL300004565499	1	54	0.0	-78.67	418.85	6.81	-71.86
C=C1CCC1(C(=O)[O-])C(=O)NCC(C)C[NH+]1CCN(CC)CC1	REAL300004565500	0	52	0.0	-60.20	387.74	6.53	-53.67
C=C1CCC1(C(=O)[O-])C(=O)NCC(C)CN1CC[NH+](CC)CC1	REAL300004565500	1	52	0.0	-62.06	389.95	6.79	-55.27
CCN1CC[NH+](CC(C)CNC(=O)C2=CC(C(=O)[O-])=CS2)CC1	REAL300004565501	0	48	0.0	-80.63	379.44	6.16	-74.47
CC[NH+]1CCN(CC(C)CNC(=O)C2=CC(C(=O)[O-])=CS2)CC1	REAL300004565501	1	48	0.0	-75.51	382.13	6.49	-69.02
CCN1CC[NH+](CC(C)CNC(=O)[C@@H]2[C@H]3CC[C@H](O3)[C@@H]2C(=O)[O-])CC1	REAL300004565502	0	56	0.0	-68.29	406.48	5.52	-62.77
CC[NH+]1CCN(CC(C)CNC(=O)[C@@H]2[C@H]3CC[C@H](O3)[C@@H]2C(=O)[O-])CC1	REAL300004565502	1	56	0.0	-73.91	407.96	5.86	-68.05
CCN1CC[NH+](CC(C)CNC(=O)C2=CC=CC3=C(C(=O)[O-])C=CC=C23)CC1	REAL300004565503	0	57	0.0	-82.58	422.22	9.22	-73.36
CC[NH+]1CCN(CC(C)CNC(=O)C2=CC=CC3=C(C(=O)[O-])C=CC=C23)CC1	REAL300004565503	1	57	0.0	-76.99	424.85	9.61	-67.38
CCN1CC[NH+](CC(C)CNC(=O)[C@@]2(C(C)C)C[C@H]2C(=O)[O-])CC1	REAL300004565504	0	57	0.0	-62.55	413.58	6.93	-55.62
CC[NH+]1CCN(CC(C)CNC(=O)[C@@]2(C(C)C)C[C@H]2C(=O)[O-])CC1	REAL300004565504	1	57	0.0	-73.01	417.79	7.36	-65.65
CCN1CC[NH+](CC(C)CNC(=O)CC2=CC=C(C(=O)[O-])C=C2C)CC1	REAL300004565505	0	57	0.0	-87.27	427.60	8.29	-78.98
CC[NH+]1CCN(CC(C)CNC(=O)CC2=CC=C(C(=O)[O-])C=C2C)CC1	REAL300004565505	1	57	0.0	-85.74	430.61	8.59	-77.15
CCN1CC[NH+](CC(C)CNC(=O)CC2=CC(C(=O)[O-])=CS2)CC1	REAL300004565506	0	51	0.0	-83.15	402.43	6.96	-76.19
CC[NH+]1CCN(CC(C)CNC(=O)CC2=CC(C(=O)[O-])=CS2)CC1	REAL300004565506	1	51	0.0	-76.62	405.13	7.30	-69.32
CCN1CC[NH+](CC(C)CNC(=O)CC2=CC=C(C(=O)[O-])C(F)=C2)CC1	REAL300004565507	0	54	0.0	-88.67	415.57	7.86	-80.81
CC[NH+]1CCN(CC(C)CNC(=O)CC2=CC=C(C(=O)[O-])C(F)=C2)CC1	REAL300004565507	1	54	0.0	-83.23	418.13	8.18	-75.05
CCN1CC[NH+](CC(C)CNC(=O)[C@H]2[C@@H](C(=O)[O-])C2(C)C)CC1	REAL300004565508	0	54	0.0	-66.06	392.21	7.14	-58.92
CC[NH+]1CCN(CC(C)CNC(=O)[C@H]2[C@@H](C(=O)[O-])C2(C)C)CC1	REAL300004565508	1	54	0.0	-72.50	394.72	6.90	-65.60
CCN1CC[NH+](CC(C)CNC(=O)C2=C3CCCCC3=C(C(=O)[O-])S2)CC1	REAL300004565509	0	58	0.0	-70.05	435.22	8.69	-61.36
CC[NH+]1CCN(CC(C)CNC(=O)C2=C3CCCCC3=C(C(=O)[O-])S2)CC1	REAL300004565509	1	58	0.0	-67.74	437.91	9.02	-58.72
CCN1CC[NH+](CC(C)CNC(=O)C23CCC(C(=O)[O-])(CC2)CC3)CC1	REAL300004565510	0	61	0.0	-77.55	429.92	8.06	-69.49
CC[NH+]1CCN(CC(C)CNC(=O)C23CCC(C(=O)[O-])(CC2)CC3)CC1	REAL300004565510	1	61	0.0	-74.72	431.63	8.27	-66.45
CC(CNC(=O)C[N@@H+]1CCCC(C(=O)[O-])C1)CN1C=CC=N1	REAL300004565554	0	46	0.0	-49.53	347.88	7.06	-42.47
CC(CNC(=O)C[N@H+]1CCCC(C(=O)[O-])C1)CN1C=CC=N1	REAL300004565554	1	46	0.0	-49.03	346.73	6.63	-42.40
O=C([O-])COC1=CC=CC(C(=O)NC2CC[N@@H+]3CCCCC23)=C1	REAL300004565586	0	45	0.0	-79.83	350.12	8.11	-71.72
O=C([O-])COC1=CC=CC(C(=O)NC2CC[N@H+]3CCCCC23)=C1	REAL300004565586	1	45	0.0	-80.54	346.75	8.40	-72.14
CC(SC1=CC=CC=C1C(=O)NC1CC[N@@H+]2CCCCC12)C(=O)[O-]	REAL300004565587	0	48	0.0	-80.40	368.60	9.88	-70.52
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CC1=C(C(=O)[O-])OC(C(=O)N2CCN(C3=CC(C)=CC=[NH+]3)CC2)=C1	REAL300004566442	1	43	0.0	-58.48	342.71	7.61	-50.87
CC1=CC=[NH+]C(N2CCN(C(=O)CN3C=C(C(=O)[O-])C=N3)CC2)=C1	REAL300004566443	1	43	0.0	-78.47	347.90	6.74	-71.73
CC1=CC=[NH+]C(N2CCN(C(=O)C3=CC=C(C=CC(=O)[O-])O3)CC2)=C1	REAL300004566444	1	44	0.0	-61.32	357.92	8.27	-53.05
CC1=CC=[NH+]C(N2CCN(C(=O)C3(C(=O)[O-])CC4(CCC4)C3)CC2)=C1	REAL300004566445	1	50	0.0	-58.85	370.77	9.05	-49.80
CC1=CC=[NH+]C(N2CCN(C(=O)C3=CC=C(OCC(=O)[O-])C=C3)CC2)=C1	REAL300004566446	1	47	0.0	-67.61	370.33	8.53	-59.08
CC1=CC=[NH+]C(N2CCN(C(=O)C3CC(C(=O)[O-])=NN3C3=CC=CC=C3)CC2)=C1	REAL300004566447	1	52	0.0	-80.11	407.96	9.13	-70.98
CC1=CC=[NH+]C(N2CCN(C(=O)CCSCC(=O)[O-])CC2)=C1	REAL300004566448	1	43	0.0	-66.67	351.08	7.86	-58.81
CC1=CC=[NH+]C(N2CCN(C(=O)C3=CC=C(C(=O)[O-])C=N3)CC2)=C1	REAL300004566449	1	42	0.0	-59.30	335.70	7.39	-51.91
CC1=CC=[NH+]C(N2CCN(C(=O)C3=CC(C(=O)[O-])=NN3C)CC2)=C1	REAL300004566450	1	43	0.0	-66.89	340.33	5.98	-60.91
CC1=CC=[NH+]C(N2CCN(C(=O)[C@H]3C[C@@H](C)[C@H](C(=O)[O-])O3)CC2)=C1	REAL300004566451	1	47	0.0	-74.44	359.45	7.98	-66.46
CC1=CC=[NH+]C(N2CCN(C(=O)C(C)(C)CCC(=O)[O-])CC2)=C1	REAL300004566452	1	48	0.0	-75.08	350.21	7.61	-67.47
CC1=CC=[NH+]C(N2CCN(C(=O)C3=CC=C(CC(=O)[O-])C=C3)CC2)=C1	REAL300004566453	1	46	0.0	-62.15	362.90	9.07	-53.08
CC1=CC=[NH+]C(N2CCN(C(=O)C3=CC=C(C=CC(=O)[O-])C=C3)CC2)=C1	REAL300004566454	1	47	0.0	-70.69	373.62	9.63	-61.06
CC1=CC=[NH+]C(N2CCN(C(=O)C=CC3=CC(C(=O)[O-])=CO3)CC2)=C1	REAL300004566455	1	44	0.0	-70.17	359.12	8.06	-62.11
CC1=CC=[NH+]C(N2CCN(C(=O)C3=CC=CC=C3CCC(=O)[O-])CC2)=C1	REAL300004566456	1	49	0.0	-65.53	380.24	9.76	-55.77
CC1=CC=[NH+]C(N2CCN(C(=O)COCC3=C(C(=O)[O-])N=CO3)CC2)=C1	REAL300004566457	1	46	0.0	-77.46	374.03	4.42	-73.04
CC1=CC=[NH+]C(N2CCN(C(=O)C=CC3=CC=C(C(=O)[O-])O3)CC2)=C1	REAL300004566458	1	44	0.0	-64.59	360.67	8.41	-56.18
CC1=CC=[NH+]C(N2CCN(C(=O)[C@H]3CC[C@@H](C(=O)[O-])C3)CC2)=C1	REAL300004566459	1	46	0.0	-76.87	344.99	8.01	-68.86
CC1=CC=[NH+]C(N2CCN(C(=O)C3=CC=C(C)C(C(=O)[O-])=C3)CC2)=C1	REAL300004566460	1	46	0.0	-73.28	356.89	8.83	-64.45
CC1=CC=[NH+]C(N2CCN(C(=O)C3=CN=CC(C(=O)[O-])=C3)CC2)=C1	REAL300004566461	1	42	0.0	-59.26	336.46	6.53	-52.73
CC1=CC=[NH+]C(N2CCN(C(=O)C3=CC(C(=O)[O-])=CN=C3C)CC2)=C1	REAL300004566462	1	45	0.0	-61.24	354.26	7.11	-54.13
CC1=CC=[NH+]C(N2CCN(C(=O)CN3C=CC(C(=O)[O-])=N3)CC2)=C1	REAL300004566463	1	43	0.0	-91.67	347.33	6.78	-84.89
CC1=CC=[NH+]C(N2CCN(C(=O)CCCN3C=CC(C(=O)[O-])=N3)CC2)=C1	REAL300004566464	1	49	0.0	-91.18	390.93	8.20	-82.98
CC1=CC=[NH+]C(N2CCN(C(=O)[C@H]3CC[C@H]3C(=O)[O-])CC2)=C1	REAL300004566465	1	43	0.0	-72.58	326.76	8.24	-64.34
CC1=CC=[NH+]C(N2CCN(C(=O)[C@H]3CC[C@@H](CCC(=O)[O-])O3)CC2)=C1	REAL300004566466	1	50	0.0	-78.74	381.56	8.42	-70.32
CC1=CC=[NH+]C(N2CCN(C(=O)CC[C@@H]3C[C@H](C(=O)[O-])CO3)CC2)=C1	REAL300004566467	1	50	0.0	-71.32	383.90	7.47	-63.85
CC1=CC=[NH+]C(N2CCN(C(=O)[C@H]3CC[C@H]3C(=O)[O-])CC2)=C1	REAL300004566468	1	43	0.0	-72.58	326.76	8.24	-64.34
CC1=C(C(=O)N2CCN(C3=CC(C)=CC=[NH+]3)CC2)OC(C(=O)[O-])=C1	REAL300004566469	1	43	0.0	-58.54	342.55	7.73	-50.81
CC1=CC=[NH+]C(N2CCN(C(=O)[C@@H]3C4C=CC(CC4)[C@@H]3C(=O)[O-])CC2)=C1	REAL300004566470	1	51	0.0	-68.56	371.24	9.75	-58.81
CC1=CC=[NH+]C(N2CCN(C(=O)C(C(=O)[O-])C(C)C)CC2)=C1	REAL300004566471	1	45	0.0	-57.31	337.81	7.45	-49.86
CC1=CC=[NH+]C(N2CCN(C(=O)[C@H]3CCCC[C@H]3C(=O)[O-])CC2)=C1	REAL300004566472	1	49	0.0	-63.33	353.24	9.06	-54.27
CC1=CC=NC(N2CCN(C(=O)C[N@@H+]3CCCC(C(=O)[O-])C3)CC2)=C1	REAL300004566473	0	51	0.0	-50.94	382.26	8.54	-42.40
CC1=CC=NC(N2CCN(C(=O)C[N@H+]3CCCC(C(=O)[O-])C3)CC2)=C1	REAL300004566473	1	51	0.0	-50.52	376.12	8.69	-41.83
CC1=CC=[NH+]C(N2CCN(C(=O)C3(C(=O)[O-])CC3C3=CC=CC=C3)CC2)=C1	REAL300004566474	1	50	0.0	-62.59	382.31	10.15	-52.44
CC1=CC=[NH+]C(N2CCN(C(=O)C3=C(CC(=O)[O-])C4=CC=CC=C4N3)CC2)=C1	REAL300004566475	1	50	0.0	-67.67	392.44	9.48	-58.19
CC1=CC=[NH+]C(N2CCN(C(=O)CN3C=C(C(=O)[O-])C4=CC=CC=C43)CC2)=C1	REAL300004566476	1	50	0.0	-90.96	399.27	10.74	-80.22
CC1=CC=[NH+]C(N2CCN(C(=O)C3CC4(CC4C(=O)[O-])C3)CC2)=C1	REAL300004566477	1	47	0.0	-78.02	363.96	8.98	-69.04
CC1=CC=[NH+]C(N2CCN(C(=O)[C@H]3C[C@@H](C(=O)[O-])C3)CC2)=C1	REAL300004566478	1	43	0.0	-74.36	332.60	7.61	-66.75
CC1=CC=[NH+]C(N2CCN(C(=O)[C@H]3C[C@]3(C(=O)[O-])C(C)C)CC2)=C1	REAL300004566479	1	49	0.0	-79.86	370.08	9.72	-70.14
CC1=CC=[NH+]C(N2CCN(C(=O)C3=CC(C(=O)[O-])=CC=C3C)CC2)=C1	REAL300004566480	1	46	0.0	-63.83	359.93	8.91	-54.92
CC1=CC=[NH+]C(N2CCN(C(=O)C3CC(C)(C(=O)[O-])C3)CC2)=C1	REAL300004566481	1	46	0.0	-62.17	349.22	7.99	-54.18
CC1=CC=[NH+]C(N2CCN(C(=O)C3=C(C(=O)[O-])SC=C3)CC2)=C1	REAL300004566482	1	40	0.0	-68.67	330.56	8.24	-60.43
CC1=CC=[NH+]C(N2CCN(C(=O)C3=CC(C(=O)[O-])=NN3)CC2)=C1	REAL300004566483	1	40	0.0	-72.47	321.83	5.09	-67.38
CC1=CC=[NH+]C(N2CCN(C(=O)C3=CN=CC(C(=O)[O-])=C3C)CC2)=C1	REAL300004566484	1	45	0.0	-64.07	350.23	6.94	-57.13
CCCC(C(=O)[O-])C(=O)N1CCN(C2=CC(C)=CC=[NH+]2)CC1	REAL300004566485	1	45	0.0	-58.23	341.78	7.70	-50.53
CC1=CC=[NH+]C(N2CCN(C(=O)C3=CC=C(C(=O)[O-])C=C3C)CC2)=C1	REAL300004566486	1	46	0.0	-67.61	358.99	8.94	-58.67
CC1=CC=[NH+]C(N2CCN(C(=O)C3=CC=C(C(=O)[O-])C=C3Cl)CC2)=C1	REAL300004566487	1	43	0.0	-65.05	357.53	8.82	-56.23
CC1=CC=[NH+]C(N2CCN(C(=O)C3CC4(CC(C(=O)[O-])C4)C3)CC2)=C1	REAL300004566488	1	50	0.0	-72.38	381.77	9.48	-62.90
COC1=CC(C(=O)[O-])=NC(C(=O)N2CCN(C3=CC(C)=CC=[NH+]3)CC2)=C1	REAL300004566489	1	46	0.0	-55.57	366.45	6.64	-48.93
CC1=CC=[NH+]C(N2CCN(C(=O)C3=CC=C(C(=O)[O-])N3C)CC2)=C1	REAL300004566490	1	44	0.0	-68.09	341.00	7.51	-60.58
CC1=CC=[NH+]C(N2CCN(C(=O)C3(C(=O)[O-])CC=CC3)CC2)=C1	REAL300004566491	1	44	0.0	-59.35	332.13	7.62	-51.73
CC1=CC=[NH+]C(N2CCN(C(=O)C3=CC=C(CCC(=O)[O-])C=C3)CC2)=C1	REAL300004566492	1	49	0.0	-66.62	384.30	9.87	-56.75
CC1=NNC(C(=O)N2CCN(C3=CC(C)=CC=[NH+]3)CC2)=C1C(=O)[O-]	REAL300004566493	1	43	0.0	-62.38	343.46	5.32	-57.06
CC1=C(C(=O)[O-])C(C(=O)N2CCN(C3=CC(C)=CC=[NH+]3)CC2)=NN1	REAL300004566493	1	43	0.0	-74.35	336.01	6.82	-67.53
CC1=CC=[NH+]C(N2CCN(C(=O)CC3(CC(=O)[O-])CC3)CC2)=C1	REAL300004566494	1	46	0.0	-64.53	354.79	8.37	-56.16
CC1=CC=[NH+]C(N2CCN(C(=O)C3CC4(C3)C(C(=O)[O-])C4(F)F)CC2)=C1	REAL300004566495	1	47	0.0	-60.96	374.10	9.06	-51.90
CC1=CC=[NH+]C(N2CCN(C(=O)C3=CSC(C(=O)[O-])=N3)CC2)=C1	REAL300004566496	1	39	0.0	-49.89	327.66	6.28	-43.61
CC1=CC=[NH+]C(N2CCN(C(=O)[C@@]3(C)C[C@H]3C(=O)[O-])CC2)=C1	REAL300004566497	1	43	0.0	-53.22	330.00	7.25	-45.97
CC1=C(C(=O)N2CCN(C3=CC(C)=CC=[NH+]3)CC2)C=C(C(=O)[O-])S1	REAL300004566498	1	43	0.0	-61.36	353.17	8.16	-53.20
CC1=CC=[NH+]C(N2CCN(C(=O)C3=CC4=C(SC(C(=O)[O-])=C4)S3)CC2)=C1	REAL300004566499	1	43	0.0	-69.24	369.07	8.87	-60.37
COC1=CC(C(=O)[O-])=C(Cl)C(C(=O)N2CCN(C3=CC(C)=CC=[NH+]3)CC2)=C1	REAL300004566500	1	47	0.0	-66.76	381.43	7.94	-58.82
CC1=CC=[NH+]C(N2CCN(C(=O)C3=C(F)C=CC(C(=O)[O-])=C3C)CC2)=C1	REAL300004566501	1	46	0.0	-58.79	365.59	8.94	-49.85
CC1=CC=[NH+]C(N2CCN(C(=O)C3=CC4=C(C(=O)[O-])C=CC=C4S3)CC2)=C1	REAL300004566502	1	46	0.0	-77.92	373.52	9.50	-68.42
CC1=CC=[NH+]C(N2CCN(C(=O)CCC3=CC=CN=C3C(=O)[O-])CC2)=C1	REAL300004566503	1	48	0.0	-75.89	374.72	8.11	-67.78
CC1=CC=[NH+]C(N2CCN(C(=O)C34CC(C(=O)[O-])(C3)CO4)CC2)=C1	REAL300004566504	1	45	0.0	-63.49	349.03	6.48	-57.01
CC1=CC=[NH+]C(N2CCN(C(=O)/C=C/C3=CC=C(C(=O)[O-])C=C3)CC2)=C1	REAL300004566505	1	47	0.0	-73.51	374.65	9.82	-63.69
CC1=CC=[NH+]C(N2CCN(C(=O)C3(C(=O)[O-])CC3C)CC2)=C1	REAL300004566506	1	43	0.0	-63.01	330.54	7.28	-55.73
CC1=CC=[NH+]C(N2CCN(C(=O)C3(C(=O)[O-])CC4(CCC4)C3)CC2)=C1	REAL300004566507	1	50	0.0	-58.85	370.77	9.05	-49.80
CC1=CC=[NH+]C(N2CCN(C(=O)C3=C(C(=O)[O-])C=NN3C)CC2)=C1	REAL300004566508	1	43	0.0	-60.43	347.82	5.94	-54.49
CC1=CC=[NH+]C(N2CCN(C(=O)C3=CC4=C(N3)C(C(=O)[O-])=CS4)CC2)=C1	REAL300004566509	1	44	0.0	-59.18	363.23	7.86	-51.32
CC1=CC=[NH+]C(N2CCN(C(=O)C3=CC4=C(C=C(C(=O)[O-])S4)N3)CC2)=C1	REAL300004566510	1	44	0.0	-69.71	363.39	7.97	-61.74
CC1=CC=[NH+]C(N2CCN(C(=O)C3=CC4=C(N3)C(C(=O)[O-])=CO4)CC2)=C1	REAL300004566511	1	44	0.0	-62.42	354.51	6.98	-55.44
CC1=CC=[NH+]C(N2CCN(C(=O)C3=CC=CC(C(=O)[O-])=C3C)CC2)=C1	REAL300004566512	1	46	0.0	-70.72	354.28	8.81	-61.91
CC1=CC=[NH+]C(N2CCN(C(=O)C=CC3=CC=C(C(=O)[O-])N=C3)CC2)=C1	REAL300004566513	1	46	0.0	-74.10	370.42	8.04	-66.06
C=C1CCC1(C(=O)[O-])C(=O)N1CCN(C2=CC(C)=CC=[NH+]2)CC1	REAL300004566514	1	44	0.0	-61.39	338.33	7.72	-53.67
CC1=CC=[NH+]C(N2CCN(C(=O)C3=CC(C(=O)[O-])=CS3)CC2)=C1	REAL300004566515	1	40	0.0	-74.12	331.42	7.25	-66.87
CC1=CC=[NH+]C(N2CCN(C(=O)[C@@H]3[C@H]4CC[C@H](O4)[C@@H]3C(=O)[O-])CC2)=C1	REAL300004566516	1	48	0.0	-72.94	360.53	6.89	-66.05
CC1=CC=[NH+]C(N2CCN(C(=O)C3=CC=CC4=C(C(=O)[O-])C=CC=C34)CC2)=C1	REAL300004566517	1	49	0.0	-71.13	381.15	10.40	-60.73
CC1=CC=[NH+]C(N2CCN(C(=O)[C@@]3(C(C)C)C[C@H]3C(=O)[O-])CC2)=C1	REAL300004566518	1	49	0.0	-50.28	362.34	8.20	-42.08
CC1=CC=[NH+]C(N2CCN(C(=O)CC3=CC=C(C(=O)[O-])C=C3C)CC2)=C1	REAL300004566519	1	49	0.0	-82.66	382.62	9.80	-72.86
CC1=CC=[NH+]C(N2CCN(C(=O)CC3=CC(C(=O)[O-])=CS3)CC2)=C1	REAL300004566520	1	43	0.0	-76.31	357.46	8.48	-67.83
CC1=CC=[NH+]C(N2CCN(C(=O)CC3=CC=C(C(=O)[O-])C(F)=C3)CC2)=C1	REAL300004566521	1	46	0.0	-84.28	370.46	9.37	-74.91
CC1=CC=[NH+]C(N2CCN(C(=O)[C@H]3[C@@H](C(=O)[O-])C3(C)C)CC2)=C1	REAL300004566522	1	46	0.0	-70.91	347.04	8.14	-62.77
CC1=CC=[NH+]C(N2CCN(C(=O)C3=C4CCCCC4=C(C(=O)[O-])S3)CC2)=C1	REAL300004566523	1	50	0.0	-63.82	388.53	9.84	-53.98
CC1=CC=[NH+]C(N2CCN(C(=O)C34CCC(C(=O)[O-])(CC3)CC4)CC2)=C1	REAL300004566524	1	53	0.0	-70.29	375.65	8.92	-61.37
CCOC1=CC=CC(N2CCN(C(=O)C[N@@H+]3CCCC(C(=O)[O-])C3)CC2)=N1	REAL300004566601	0	55	0.0	-52.32	414.84	7.50	-44.82
CCOC1=CC=CC(N2CCN(C(=O)C[N@H+]3CCCC(C(=O)[O-])C3)CC2)=N1	REAL300004566601	1	55	0.0	-48.31	407.30	7.03	-41.28
CC(O)CN(CC1=CC=CC=C1)C(=O)C[N@@H+]1CCCC(C(=O)[O-])C1	REAL300004566712	0	50	0.0	-47.00	383.62	7.95	-39.05
CC(O)CN(CC1=CC=CC=C1)C(=O)C[N@H+]1CCCC(C(=O)[O-])C1	REAL300004566712	1	50	0.0	-49.04	377.44	7.89	-41.15
O=C([O-])C1CCC[N@H+](CC(=O)N2CCCC(C3=NNC=C3)C2)C1	REAL300004566814	0	47	0.0	-48.09	345.71	6.89	-41.20
O=C([O-])C1CCC[N@@H+](CC(=O)N2CCCC(C3=NNC=C3)C2)C1	REAL300004566814	1	47	0.0	-51.52	352.40	7.35	-44.17
CC1=CC(N(C)C)=CC=C1NC(=O)C[N@@H+]1CCCC(C(=O)[O-])C1	REAL300004566905	0	48	0.0	-47.14	352.21	8.10	-39.04
CC1=CC(N(C)C)=CC=C1NC(=O)C[N@H+]1CCCC(C(=O)[O-])C1	REAL300004566905	1	48	0.0	-50.37	353.80	8.55	-41.82
O=C([O-])C1=CC=C(C(=O)N2CCCC([NH+]3CCCC3)C2)C=C1	REAL300004566939	0	44	0.0	-71.31	332.91	9.12	-62.19
O=C([O-])COC1=CC=CC(C(=O)N2CCCC([NH+]3CCCC3)C2)=C1	REAL300004566940	0	48	0.0	-75.89	361.82	9.36	-66.53
O=C([O-])C1=CC=CC(C(=O)N2CCCC([NH+]3CCCC3)C2)=C1	REAL300004566941	0	44	0.0	-76.50	332.97	9.14	-67.36
O=C([O-])C1=CC=C(C(=O)N2CCCC([NH+]3CCCC3)C2)S1	REAL300004566942	0	41	0.0	-68.39	325.09	8.30	-60.09
O=C([O-])C1=CC=CC(C(=O)N2CCCC([NH+]3CCCC3)C2)=N1	REAL300004566943	0	43	0.0	-61.84	329.13	8.17	-53.67
CC(SC1=CC=CC=C1C(=O)N1CCCC([NH+]2CCCC2)C1)C(=O)[O-]	REAL300004566944	0	51	0.0	-67.64	391.45	10.96	-56.68
CCOC1=CC(C(=O)N2CCCC([NH+]3CCCC3)C2)=CC=C1OCC(=O)[O-]	REAL300004566945	0	55	0.0	-76.76	413.45	10.03	-66.73
O=C([O-])C1=CC=C(CCC(=O)N2CCCC([NH+]3CCCC3)C2)C=C1	REAL300004566946	0	50	0.0	-75.19	379.50	10.98	-64.21
O=C([O-])C1=CC(C(=O)N2CCCC([NH+]3CCCC3)C2)=CC=N1	REAL300004566947	0	43	0.0	-68.00	327.31	7.30	-60.70
O=C([O-])C1=CC=C(C=CC(=O)N2CCCC([NH+]3CCCC3)C2)C=C1	REAL300004566948	0	48	0.0	-74.87	366.82	10.66	-64.21
O=C([O-])C1=CC=C(S(=O)(=O)NCC(=O)N2CCCC([NH+]3CCCC3)C2)C=C1	REAL300004566949	0	52	0.0	-73.05	412.20	5.85	-67.20
O=C([O-])C1=CC(C(=O)N2CCCC([NH+]3CCCC3)C2)=CC([N+](=O)[O-])=C1	REAL300004566950	0	46	0.0	-70.85	359.20	9.77	-61.08
O=C([O-])C1=CC(C(=O)N2CCCC([NH+]3CCCC3)C2)=CC([N+](=O)[O-])=C1	REAL300004566951	0	46	0.0	-70.85	359.20	9.77	-61.08
CC1=C(C(=O)[O-])C=NN1C1=CC=C(C(=O)N2CCCC([NH+]3CCCC3)C2)C=C1	REAL300004566952	0	54	0.0	-76.45	406.01	10.66	-65.79
O=C([O-])C1=NN(C2=CC=CC=C2)C(C(=O)N2CCCC([NH+]3CCCC3)C2)=C1	REAL300004566953	0	51	0.0	-74.64	387.42	10.24	-64.40
O=C([O-])C1=CC=CC=C1CCC(=O)N1CCCC([NH+]2CCCC2)C1	REAL300004566954	0	50	0.0	-68.41	370.79	10.70	-57.71
CC1=CC(C(=O)N2CCCC([NH+]3CCCC3)C2)=CC(C)=C1OCC(=O)[O-]	REAL300004566955	0	54	0.0	-73.62	403.79	10.83	-62.79
O=C([O-])C1=CC=CC(CC(=O)N2CCCC([NH+]3CCCC3)C2)=C1	REAL300004566956	0	47	0.0	-76.73	358.15	10.17	-66.56
O=C([O-])C1CCCC(C(=O)N2CCCC([NH+]3CCCC3)C2)C1	REAL300004566957	0	50	0.0	-63.37	349.02	9.26	-54.11
O=C([O-])C1=CC=C(C(=O)N2CCCC([NH+]3CCCC3)C2)C=N1	REAL300004566958	0	43	0.0	-74.83	328.74	7.37	-67.46
O=C([O-])C1=CC=C(C(=O)N2CCCC([NH+]3CCCC3)C2)N=C1	REAL300004566959	0	43	0.0	-63.20	328.41	8.19	-55.01
O=C([O-])C1=CC=C(C(=O)N2CCCC([NH+]3CCCC3)C2)C(F)=C1	REAL300004566960	0	44	0.0	-70.97	335.75	9.15	-61.82
O=C([O-])C1=CN=C(C(=O)N2CCCC([NH+]3CCCC3)C2)C=N1	REAL300004566961	0	42	0.0	-61.42	323.52	6.31	-55.11
O=C([O-])[C@H]1CC[C@H](C(=O)N2CCCC([NH+]3CCCC3)C2)CC1	REAL300004566962	0	50	0.0	-70.56	359.45	9.58	-60.98
O=C([O-])C1CCC(C(=O)N2CCCC([NH+]3CCCC3)C2)CC1	REAL300004566963	0	50	0.0	-87.47	349.19	9.26	-78.21
O=C([O-])C1=CC=C(CC(=O)N2CCCC([NH+]3CCCC3)C2)C=C1	REAL300004566964	0	47	0.0	-79.97	358.10	10.17	-69.80
O=C([O-])C1=CN(CC(=O)N2CCCC([NH+]3CCCC3)C2)N=N1	REAL300004566965	0	43	0.0	-81.19	335.24	6.11	-75.08
CC1=NC(C(=O)N2CCCC([NH+]3CCCC3)C2)=CC=C1C(=O)[O-]	REAL300004566966	0	46	0.0	-63.13	344.44	8.72	-54.41
O=C([O-])C1=CC(Br)=CC(C(=O)N2CCCC([NH+]3CCCC3)C2)=C1	REAL300004566967	0	44	0.0	-72.22	352.33	9.70	-62.52
O=C([O-])C1=CC=C(C(=O)N2CCCC([NH+]3CCCC3)C2)C=C1	REAL300004566968	0	44	0.0	-71.31	332.91	9.12	-62.19
O=C([O-])CC1=CC=CC(C(=O)N2CCCC([NH+]3CCCC3)C2)=C1	REAL300004566969	0	47	0.0	-74.53	352.92	9.86	-64.67
O=C([O-])C1=CC=CC=C1C1=CC=CC=C1C(=O)N1CCCC([NH+]2CCCC2)C1	REAL300004566970	0	54	0.0	-84.03	396.08	13.03	-71.00
O=C([O-])CC1=C(C(=O)N2CCCC([NH+]3CCCC3)C2)C=CO1	REAL300004566971	0	44	0.0	-73.57	333.30	8.14	-65.43
CC1=COC(CC(=O)[O-])=C1C(=O)N1CCCC([NH+]2CCCC2)C1	REAL300004566972	0	47	0.0	-70.49	363.28	9.01	-61.48
O=C([O-])C1=CC=NC(C(=O)N2CCCC([NH+]3CCCC3)C2)=C1	REAL300004566973	0	43	0.0	-68.71	328.60	8.21	-60.50
O=C([O-])C1CCC(CC(=O)N2CCCC([NH+]3CCCC3)C2)CC1	REAL300004566974	0	53	0.0	-67.11	371.09	10.25	-56.86
O=C([O-])C12CCC(C(=O)N3CCCC([NH+]4CCCC4)C3)(CC1)C2	REAL300004566975	0	51	0.0	-78.15	359.59	9.57	-68.58
O=C([O-])C12CCC(C(=O)N3CCCC([NH+]4CCCC4)C3)(CC1)CC2	REAL300004566976	0	54	0.0	-73.38	368.34	9.78	-63.60
O=C([O-])C1=C2N=CC=C(C(=O)N3CCCC([NH+]4CCCC4)C3)N2N=C1	REAL300004566977	0	46	0.0	-89.01	361.37	8.15	-80.86
O=C([O-])CC1=C(C(=O)N2CCCC([NH+]3CCCC3)C2)NC2=CC=CC=C21	REAL300004566978	0	51	0.0	-75.86	383.00	10.38	-65.48
O=C([O-])C1=CC=C2CCCC(CC(=O)N3CCCC([NH+]4CCCC4)C3)C2=C1	REAL300004566979	0	57	0.0	-69.56	411.99	12.38	-57.18
CC1=C(C(=O)N2CCCC([NH+]3CCCC3)C2)C=C(C(=O)[O-])O1	REAL300004566980	0	44	0.0	-68.89	339.50	8.44	-60.45
CC1=C(C(=O)[O-])OC(C(=O)N2CCCC([NH+]3CCCC3)C2)=C1	REAL300004566981	0	44	0.0	-63.20	334.21	8.33	-54.87
O=C([O-])C1=CN(CC(=O)N2CCCC([NH+]3CCCC3)C2)N=C1	REAL300004566982	0	44	0.0	-77.59	340.16	7.59	-70.00
O=C([O-])C=CC1=CC=C(C(=O)N2CCCC([NH+]3CCCC3)C2)O1	REAL300004566983	0	45	0.0	-65.64	349.65	8.96	-56.68
O=C([O-])C1(C(=O)N2CCCC([NH+]3CCCC3)C2)CC2(CCC2)C1	REAL300004566984	0	51	0.0	-52.36	362.16	9.69	-42.67
O=C([O-])COC1=CC=C(C(=O)N2CCCC([NH+]3CCCC3)C2)C=C1	REAL300004566985	0	48	0.0	-70.63	363.91	9.41	-61.22
O=C([O-])C1=NN(C2=CC=CC=C2)C(C(=O)N2CCCC([NH+]3CCCC3)C2)C1	REAL300004566986	0	53	0.0	-80.80	400.94	10.00	-70.80
O=C([O-])CSCCC(=O)N1CCCC([NH+]2CCCC2)C1	REAL300004566987	0	44	0.0	-67.92	343.31	8.70	-59.22
O=C([O-])C1=CC=C(C(=O)N2CCCC([NH+]3CCCC3)C2)N=C1	REAL300004566988	0	43	0.0	-63.20	328.41	8.19	-55.01
CN1N=C(C(=O)[O-])C=C1C(=O)N1CCCC([NH+]2CCCC2)C1	REAL300004566989	0	44	0.0	-72.07	331.70	6.83	-65.24
C[C@@H]1C[C@H](C(=O)N2CCCC([NH+]3CCCC3)C2)O[C@H]1C(=O)[O-]	REAL300004566990	0	48	0.0	-76.35	351.51	8.81	-67.54
O=C([O-])CC1=CC=C(C(=O)N2CCCC([NH+]3CCCC3)C2)C=C1	REAL300004566991	0	47	0.0	-66.26	355.07	9.90	-56.36
O=C([O-])C=CC1=CC=C(C(=O)N2CCCC([NH+]3CCCC3)C2)C=C1	REAL300004566992	0	48	0.0	-72.97	365.01	10.41	-62.56
O=C([O-])C1=COC(C=CC(=O)N2CCCC([NH+]3CCCC3)C2)=C1	REAL300004566993	0	45	0.0	-71.45	351.34	8.91	-62.54
O=C([O-])CCC1=CC=CC=C1C(=O)N1CCCC([NH+]2CCCC2)C1	REAL300004566994	0	50	0.0	-65.78	372.44	10.56	-55.22
O=C([O-])C1=C(COCC(=O)N2CCCC([NH+]3CCCC3)C2)OC=N1	REAL300004566995	0	47	0.0	-79.64	366.20	5.25	-74.39
O=C([O-])C1=CC=C(C=CC(=O)N2CCCC([NH+]3CCCC3)C2)O1	REAL300004566996	0	45	0.0	-68.53	352.91	9.26	-59.27
CC1=CC=C(C(=O)N2CCCC([NH+]3CCCC3)C2)C=C1C(=O)[O-]	REAL300004566997	0	47	0.0	-75.50	348.32	9.64	-65.86
O=C([O-])C1=CN=CC(C(=O)N2CCCC([NH+]3CCCC3)C2)=C1	REAL300004566998	0	43	0.0	-61.63	326.45	7.27	-54.36
CC1=NC=C(C(=O)[O-])C=C1C(=O)N1CCCC([NH+]2CCCC2)C1	REAL300004566999	0	46	0.0	-64.77	347.46	7.97	-56.80
O=C([O-])C1=NN(CC(=O)N2CCCC([NH+]3CCCC3)C2)C=C1	REAL300004567000	0	44	0.0	-86.42	339.51	7.62	-78.80
O=C([O-])C1=NN(CCCC(=O)N2CCCC([NH+]3CCCC3)C2)C=C1	REAL300004567001	0	50	0.0	-87.19	383.16	9.05	-78.14
O=C([O-])CC[C@@H]1CC[C@H](C(=O)N2CCCC([NH+]3CCCC3)C2)O1	REAL300004567002	0	51	0.0	-77.61	373.42	9.25	-68.36
O=C([O-])[C@@H]1CO[C@H](CCC(=O)N2CCCC([NH+]3CCCC3)C2)C1	REAL300004567003	0	51	0.0	-70.68	376.12	8.30	-62.38
CC1=C(C(=O)N2CCCC([NH+]3CCCC3)C2)OC(C(=O)[O-])=C1	REAL300004567004	0	44	0.0	-63.46	334.27	8.43	-55.03
O=C([O-])[C@H]1C2C=CC(CC2)[C@H]1C(=O)N1CCCC([NH+]2CCCC2)C1	REAL300004567005	0	52	0.0	-52.31	358.86	10.70	-41.61
O=C([O-])[C@@H]1CCCC[C@@H]1C(=O)N1CCCC([NH+]2CCCC2)C1	REAL300004567006	0	50	0.0	-64.05	346.94	9.87	-54.18
O=C([O-])C1CCCN(CC(=O)N2CCCC([NH+]3CCCC3)C2)C1	REAL300004567007	1	52	0.0	-68.91	372.73	7.50	-61.41
O=C([O-])C1(C(=O)N2CCCC([NH+]3CCCC3)C2)CC1C1=CC=CC=C1	REAL300004567008	0	51	0.0	-61.79	380.95	11.08	-50.71
O=C([O-])CC1=C(C(=O)N2CCCC([NH+]3CCCC3)C2)NC2=CC=CC=C21	REAL300004567009	0	51	0.0	-75.86	383.00	10.38	-65.48
O=C([O-])C1=CN(CC(=O)N2CCCC([NH+]3CCCC3)C2)C2=CC=CC=C12	REAL300004567010	0	51	0.0	-87.44	391.47	11.57	-75.87
O=C([O-])C1CC12CC(C(=O)N1CCCC([NH+]3CCCC3)C1)C2	REAL300004567011	0	48	0.0	-68.52	356.38	9.82	-58.70
CC(C)[C@@]1(C(=O)[O-])C[C@@H]1C(=O)N1CCCC([NH+]2CCCC2)C1	REAL300004567012	0	50	0.0	-75.33	363.13	10.56	-64.77
CC1=CC=C(C(=O)[O-])C=C1C(=O)N1CCCC([NH+]2CCCC2)C1	REAL300004567013	0	47	0.0	-68.03	351.61	9.76	-58.27
O=C([O-])C1=C(C(=O)N2CCCC([NH+]3CCCC3)C2)C=CS1	REAL300004567014	0	41	0.0	-69.23	321.42	9.08	-60.15
CC1=C(C(=O)[O-])C=NC=C1C(=O)N1CCCC([NH+]2CCCC2)C1	REAL300004567015	0	46	0.0	-69.03	341.62	7.85	-61.18
CC1=CC(C(=O)[O-])=CC=C1C(=O)N1CCCC([NH+]2CCCC2)C1	REAL300004567016	0	47	0.0	-72.32	351.32	9.77	-62.55
O=C([O-])C1=CC=C(C(=O)N2CCCC([NH+]3CCCC3)C2)C(Cl)=C1	REAL300004567017	0	44	0.0	-69.97	344.01	9.58	-60.39
O=C([O-])C1CC2(C1)CC(C(=O)N1CCCC([NH+]3CCCC3)C1)C2	REAL300004567018	0	51	0.0	-72.70	373.88	10.30	-62.40
COC1=CC(C(=O)[O-])=NC(C(=O)N2CCCC([NH+]3CCCC3)C2)=C1	REAL300004567019	0	47	0.0	-59.71	358.84	7.50	-52.21
CN1C(C(=O)[O-])=CC=C1C(=O)N1CCCC([NH+]2CCCC2)C1	REAL300004567020	0	45	0.0	-71.36	333.41	8.36	-63.00
O=C([O-])CCC1=CC=C(C(=O)N2CCCC([NH+]3CCCC3)C2)C=C1	REAL300004567021	0	50	0.0	-69.48	376.47	10.71	-58.77
CC1=NNC(C(=O)N2CCCC([NH+]3CCCC3)C2)=C1C(=O)[O-]	REAL300004567022	0	44	0.0	-72.30	326.59	7.32	-64.98
CC1=C(C(=O)[O-])C(C(=O)N2CCCC([NH+]3CCCC3)C2)=NN1	REAL300004567022	1	44	0.0	-72.34	328.06	7.65	-64.69
O=C([O-])C1C(F)(F)C12CC(C(=O)N1CCCC([NH+]3CCCC3)C1)C2	REAL300004567023	0	48	0.0	-69.04	367.06	9.95	-59.09
O=C([O-])C1=NC(C(=O)N2CCCC([NH+]3CCCC3)C2)=CS1	REAL300004567024	0	40	0.0	-58.27	320.32	7.13	-51.14
CC1=C(C(=O)N2CCCC([NH+]3CCCC3)C2)C=C(C(=O)[O-])S1	REAL300004567025	0	44	0.0	-64.64	339.73	8.93	-55.71
O=C([O-])C1=CC2=C(S1)SC(C(=O)N1CCCC([NH+]3CCCC3)C1)=C2	REAL300004567026	0	44	0.0	-73.88	360.65	9.69	-64.19
COC1=CC(C(=O)[O-])=C(Cl)C(C(=O)N2CCCC([NH+]3CCCC3)C2)=C1	REAL300004567027	0	48	0.0	-70.22	374.13	8.81	-61.41
CC1=C(C(=O)[O-])C=CC(F)=C1C(=O)N1CCCC([NH+]2CCCC2)C1	REAL300004567028	0	47	0.0	-64.90	361.42	9.85	-55.05
O=C([O-])C1=C2C=C(C(=O)N3CCCC([NH+]4CCCC4)C3)SC2=CC=C1	REAL300004567029	0	47	0.0	-77.39	366.24	10.40	-66.99
O=C([O-])C1=NC=CC=C1CCC(=O)N1CCCC([NH+]2CCCC2)C1	REAL300004567030	0	49	0.0	-70.69	366.98	8.96	-61.73
O=C([O-])C12CC(C(=O)N3CCCC([NH+]4CCCC4)C3)(C1)OC2	REAL300004567031	0	46	0.0	-66.14	341.15	7.32	-58.82
O=C([O-])C1=CC=C(/C=C/C(=O)N2CCCC([NH+]3CCCC3)C2)C=C1	REAL300004567032	0	48	0.0	-74.91	366.89	10.68	-64.23
O=C([O-])C1(C(=O)N2CCCC([NH+]3CCCC3)C2)CC2(CCC2)C1	REAL300004567033	0	51	0.0	-52.36	362.16	9.69	-42.67
CN1N=CC(C(=O)[O-])=C1C(=O)N1CCCC([NH+]2CCCC2)C1	REAL300004567034	0	44	0.0	-67.09	340.54	6.81	-60.28
O=C([O-])C1=CSC2=C1NC(C(=O)N1CCCC([NH+]3CCCC3)C1)=C2	REAL300004567035	0	45	0.0	-65.62	355.17	8.72	-56.90
O=C([O-])C1=CC2=C(C=C(C(=O)N3CCCC([NH+]4CCCC4)C3)N2)S1	REAL300004567036	0	45	0.0	-74.06	355.12	8.83	-65.23
O=C([O-])C1=COC2=C1NC(C(=O)N1CCCC([NH+]3CCCC3)C1)=C2	REAL300004567037	0	45	0.0	-57.02	346.39	7.83	-49.19
CC1=C(C(=O)[O-])C=CC=C1C(=O)N1CCCC([NH+]2CCCC2)C1	REAL300004567038	0	47	0.0	-74.09	346.08	9.68	-64.41
O=C([O-])C1=CC=C(C=CC(=O)N2CCCC([NH+]3CCCC3)C2)C=N1	REAL300004567039	0	47	0.0	-76.40	362.60	8.88	-67.52
O=C([O-])C1=CSC(C(=O)N2CCCC([NH+]3CCCC3)C2)=C1	REAL300004567040	0	41	0.0	-75.73	323.71	8.12	-67.61
O=C([O-])[C@H]1[C@@H]2CC[C@@H](O2)[C@H]1C(=O)N1CCCC([NH+]2CCCC2)C1	REAL300004567041	0	49	0.0	-60.25	349.39	8.12	-52.13
O=C([O-])C1=CC=CC2=C(C(=O)N3CCCC([NH+]4CCCC4)C3)C=CC=C12	REAL300004567042	0	50	0.0	-75.89	372.66	11.22	-64.67
CC(C)[C@]1(C(=O)N2CCCC([NH+]3CCCC3)C2)C[C@H]1C(=O)[O-]	REAL300004567043	0	50	0.0	-71.38	356.99	9.40	-61.98
CC1=CC(C(=O)[O-])=CC=C1CC(=O)N1CCCC([NH+]2CCCC2)C1	REAL300004567044	0	50	0.0	-81.37	374.82	10.65	-70.72
O=C([O-])C1=CSC(CC(=O)N2CCCC([NH+]3CCCC3)C2)=C1	REAL300004567045	0	44	0.0	-77.78	349.69	9.32	-68.46
O=C([O-])C1=CC=C(CC(=O)N2CCCC([NH+]3CCCC3)C2)C=C1F	REAL300004567046	0	47	0.0	-82.96	362.65	10.19	-72.77
O=C([O-])C1=C2CCCCC2=C(C(=O)N2CCCC([NH+]3CCCC3)C2)S1	REAL300004567047	0	51	0.0	-70.58	382.17	10.70	-59.88
O=C([O-])C12CCC(C(=O)N3CCCC([NH+]4CCCC4)C3)(CC1)CC2	REAL300004567048	0	54	0.0	-73.38	368.34	9.78	-63.60
O=C([O-])C1CCC[N@@H+](CC(=O)NC2CCCC3=C2C=NN3CCO)C1	REAL300004567126	0	51	0.0	-53.18	388.15	4.25	-48.93
O=C([O-])C1CCC[N@H+](CC(=O)NC2CCCC3=C2C=NN3CCO)C1	REAL300004567126	1	51	0.0	-53.40	389.72	4.31	-49.09
O=C([O-])C1CCC[N@H+](CC(=O)NC2=CC=C(C3=NC=C4CCCCN43)C=C2)C1	REAL300004567253	0	54	0.0	-57.20	408.24	10.78	-46.42
O=C([O-])C1CCC[N@@H+](CC(=O)NC2=CC=C(C3=NC=C4CCCCN43)C=C2)C1	REAL300004567253	1	54	0.0	-54.00	401.88	10.81	-43.19
O=C([O-])C1CCC[N@H+](CC(=O)NC2=CC=CC(C3=NNC4=C3CCCC4)=C2)C1	REAL300004567372	0	54	0.0	-57.85	406.31	9.60	-48.25
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COC1=CC(CNC(=O)C2CC3(CC(C(=O)[O-])C3)C2)=CC=C1OCC[NH+](C)C	REAL300004567748	0	58	0.0	-78.13	453.40	9.61	-68.52
COC1=CC(CNC(=O)C2=CC=C(C(=O)[O-])N2C)=CC=C1OCC[NH+](C)C	REAL300004567749	0	52	0.0	-75.77	415.06	7.95	-67.82
COC1=CC(CNC(=O)C2(C(=O)[O-])CC=CC2)=CC=C1OCC[NH+](C)C	REAL300004567750	0	52	0.0	-67.85	408.91	8.27	-59.58
COC1=CC(CNC(=O)C2=C(C(=O)[O-])C(C)=NN2)=CC=C1OCC[NH+](C)C	REAL300004567751	0	51	0.0	-81.19	408.00	6.56	-74.63
COC1=CC(CNC(=O)CC2(CC(=O)[O-])CC2)=CC=C1OCC[NH+](C)C	REAL300004567752	0	54	0.0	-72.35	423.85	8.48	-63.87
COC1=CC(CNC(=O)C2=CSC(C(=O)[O-])=N2)=CC=C1OCC[NH+](C)C	REAL300004567753	0	47	0.0	-65.32	402.10	5.89	-59.43
COC1=CC(CNC(=O)C(OC)C(=O)[O-])=CC=C1OCC[NH+](C)C	REAL300004567754	0	48	0.0	-69.40	387.79	6.49	-62.91
COC1=CC(CNC(=O)[C@@]2(C)C[C@H]2C(=O)[O-])=CC=C1OCC[NH+](C)C	REAL300004567755	0	51	0.0	-88.32	406.13	8.17	-80.15
COC1=CC(CNC(=O)C2=C(C)SC(C(=O)[O-])=C2)=CC=C1OCC[NH+](C)C	REAL300004567756	0	51	0.0	-66.14	421.70	8.59	-57.55
COC1=CC(CNC(=O)C23CC(C(=O)[O-])(C2)CO3)=CC=C1OCC[NH+](C)C	REAL300004567757	0	53	0.0	-70.32	422.99	6.25	-64.07
COC1=CC(CNC(=O)C(C)C(=O)[O-])=CC=C1OCC[NH+](C)C	REAL300004567758	0	47	0.0	-79.32	373.45	7.40	-71.92
COC1=CC(CNC(=O)/C=C/C2=CC=C(C(=O)[O-])C=C2)=CC=C1OCC[NH+](C)C	REAL300004567759	0	55	0.0	-79.13	446.96	9.94	-69.19
COC1=CC(CNC(=O)C2(C(=O)[O-])CC2C)=CC=C1OCC[NH+](C)C	REAL300004567760	0	51	0.0	-64.63	399.51	8.09	-56.54
COC1=CC(CNC(=O)C2(C(=O)[O-])CC3(CCC3)C2)=CC=C1OCC[NH+](C)C	REAL300004567761	0	58	0.0	-65.44	443.58	9.45	-55.99
COC1=CC(CNC(=O)C2=C(C(=O)[O-])C=NN2C)=CC=C1OCC[NH+](C)C	REAL300004567762	0	51	0.0	-79.43	418.36	6.18	-73.25
COC1=CC(CNC(=O)C2=CC=CC(C(=O)[O-])=C2C)=CC=C1OCC[NH+](C)C	REAL300004567763	0	54	0.0	-81.93	422.60	9.30	-72.63
COC1=CC(CNC(=O)C=CC2=CC=C(C(=O)[O-])N=C2)=CC=C1OCC[NH+](C)C	REAL300004567764	0	54	0.0	-80.63	442.73	8.16	-72.47
C=C1CCC1(C(=O)[O-])C(=O)NCC1=CC=C(OCC[NH+](C)C)C(OC)=C1	REAL300004567765	0	52	0.0	-67.27	411.44	8.28	-58.99
COC1=CC(CNC(=O)C2=CC(C(=O)[O-])=CS2)=CC=C1OCC[NH+](C)C	REAL300004567766	0	48	0.0	-80.40	405.65	7.75	-72.65
COC1=CC(CNC(=O)[C@@H]2[C@H]3CC[C@H](O3)[C@@H]2C(=O)[O-])=CC=C1OCC[NH+](C)C	REAL300004567767	0	56	0.0	-83.35	432.64	7.06	-76.29
COC1=CC(CNC(=O)[C@@]2(C(C)C)C[C@H]2C(=O)[O-])=CC=C1OCC[NH+](C)C	REAL300004567768	0	57	0.0	-78.63	440.10	8.88	-69.75
COC1=CC(CNC(=O)CC2=CC(C(=O)[O-])=CS2)=CC=C1OCC[NH+](C)C	REAL300004567769	0	51	0.0	-85.00	428.66	8.57	-76.43
COC1=CC(CNC(=O)[C@H]2[C@@H](C(=O)[O-])C2(C)C)=CC=C1OCC[NH+](C)C	REAL300004567770	0	54	0.0	-76.68	419.12	8.28	-68.40
O=C([O-])C1CCC[N@H+](CC(=O)NC2=C3C=CSC3=CC=N2)C1	REAL300004567826	0	39	0.0	-53.70	316.17	8.42	-45.28
O=C([O-])C1CCC[N@@H+](CC(=O)NC2=C3C=CSC3=CC=N2)C1	REAL300004567826	1	39	0.0	-49.60	315.36	7.98	-41.62
O=C([O-])C1CCC[N@H+](CC(=O)N2CCCC(C3=NC=CN3)C2)C1	REAL300004567931	0	47	0.0	-49.76	345.57	7.25	-42.51
O=C([O-])C1CCC[N@@H+](CC(=O)N2CCCC(C3=NC=CN3)C2)C1	REAL300004567931	1	47	0.0	-53.46	353.02	7.72	-45.74
O=C([O-])C1CCC[N@H+](CC(=O)NC2=CC=CC=C2C2=NNC=N2)C1	REAL300004568036	0	43	0.0	-49.85	335.25	8.77	-41.08
O=C([O-])C1CCC[N@@H+](CC(=O)NC2=CC=CC=C2C2=NNC=N2)C1	REAL300004568036	1	43	0.0	-48.77	333.59	8.35	-40.42
CC1CCC(OC2=CC(CNC(=O)C[N@@H+]3CCCC(C(=O)[O-])C3)=CC=N2)CC1	REAL300004568139	0	59	0.0	-48.11	442.04	8.50	-39.61
CC1CCC(OC2=CC(CNC(=O)C[N@H+]3CCCC(C(=O)[O-])C3)=CC=N2)CC1	REAL300004568139	1	59	0.0	-50.70	448.25	8.52	-42.18
CC(C)CC(C)OC1=CC(CNC(=O)C[N@@H+]2CCCC(C(=O)[O-])C2)=CC=N1	REAL300004568253	0	58	0.0	-49.40	439.05	8.08	-41.32
CC(C)CC(C)OC1=CC(CNC(=O)C[N@H+]2CCCC(C(=O)[O-])C2)=CC=N1	REAL300004568253	1	58	0.0	-50.47	445.25	8.08	-42.39
CC1=C(C)OC(C[NH+]2CCC(CNC(=O)C3=CC=C(C(=O)[O-])C=C3)CC2)=N1	REAL300004568299	1	52	0.0	-80.51	412.61	7.54	-72.97
CC1=C(C)OC(C[NH+]2CCC(CNC(=O)C3=CC=CC(C(=O)[O-])=C3)CC2)=N1	REAL300004568300	1	52	0.0	-91.09	412.62	7.53	-83.56
CC1=C(C)OC(C[NH+]2CCC(CNC(=O)C3=CC=C(C(=O)[O-])S3)CC2)=N1	REAL300004568301	1	49	0.0	-73.63	406.91	6.69	-66.94
CC1=C(C)OC(C[NH+]2CCC(CNC(=O)C3=CC=CC(C(=O)[O-])=N3)CC2)=N1	REAL300004568302	1	51	0.0	-68.91	409.29	5.76	-63.15
CC1=C(C)OC(C[NH+]2CCC(CNC(=O)CCC3=CC=C(C(=O)[O-])C=C3)CC2)=N1	REAL300004568303	1	58	0.0	-83.78	458.68	9.02	-74.76
CC1=C(C)OC(C[NH+]2CCC(CNC(=O)C3=CC=NC(C(=O)[O-])=C3)CC2)=N1	REAL300004568304	1	51	0.0	-92.95	408.70	5.76	-87.19
CC1=C(C)OC(C[NH+]2CCC(CNC(=O)C=CC3=CC=C(C(=O)[O-])C=C3)CC2)=N1	REAL300004568305	1	56	0.0	-83.87	447.14	8.72	-75.15
CC1=C(C)OC(C[NH+]2CCC(CNC(=O)C3=CC=C(C(=O)[O-])O3)CC2)=N1	REAL300004568306	1	49	0.0	-66.01	399.05	5.92	-60.09
CC1=C(C)OC(C[NH+]2CCC(CNC(=O)CCC3=CC=CC=C3C(=O)[O-])CC2)=N1	REAL300004568307	1	58	0.0	-75.46	450.04	8.76	-66.70
CC1=C(C)OC(C[NH+]2CCC(CNC(=O)CC3=CC=CC(C(=O)[O-])=C3)CC2)=N1	REAL300004568308	1	55	0.0	-88.77	437.29	8.21	-80.56
CC1=C(C)OC(C[NH+]2CCC(CNC(=O)C3(C(=O)[O-])CC3)CC2)=N1	REAL300004568309	1	49	0.0	-63.27	383.81	5.99	-57.28
CC1=C(C)OC(C[NH+]2CCC(CNC(=O)C3(C(=O)[O-])CC3)CC2)=N1	REAL300004568310	1	49	0.0	-63.27	383.81	5.99	-57.28
CC1=C(C)OC(C[NH+]2CCC(CNC(=O)C3CCCC(C(=O)[O-])C3)CC2)=N1	REAL300004568311	1	58	0.0	-91.38	432.21	7.61	-83.77
CC1=C(C)OC(C[NH+]2CCC(CNC(=O)C3=CC=C(C(=O)[O-])N=C3)CC2)=N1	REAL300004568312	1	51	0.0	-80.24	408.49	5.75	-74.49
CC1=C(C)OC(C[NH+]2CCC(CNC(=O)C3=CC=C(C(=O)[O-])C=N3)CC2)=N1	REAL300004568313	1	51	0.0	-69.09	410.02	5.80	-63.29
CC1=C(C)OC(C[NH+]2CCC(CNC(=O)CC(C)(C)CC(=O)[O-])CC2)=N1	REAL300004568314	1	57	0.0	-79.49	421.77	6.96	-72.53
CC1=C(C)OC(C[NH+]2CCC(CNC(=O)C3=CC=C(C(=O)[O-])C=C3F)CC2)=N1	REAL300004568315	1	52	0.0	-80.94	417.13	7.61	-73.33
CC1=C(C)OC(C[NH+]2CCC(CNC(=O)C3=CN=C(C(=O)[O-])C=N3)CC2)=N1	REAL300004568316	1	50	0.0	-73.51	405.60	3.94	-69.57
CC1=C(C)OC(C[NH+]2CCC(CNC(=O)[C@H]3CC[C@H](C(=O)[O-])CC3)CC2)=N1	REAL300004568317	1	58	0.0	-79.18	435.97	7.70	-71.48
CC1=C(C)OC(C[NH+]2CCC(CNC(=O)C3CCC(C(=O)[O-])CC3)CC2)=N1	REAL300004568318	1	58	0.0	-84.03	430.89	7.57	-76.46
CC1=C(C)OC(C[NH+]2CCC(CNC(=O)CC3=CC=C(C(=O)[O-])C=C3)CC2)=N1	REAL300004568319	1	55	0.0	-92.24	437.28	8.22	-84.02
CC1=C(C)OC(C[NH+]2CCC(CNC(=O)CN3C=C(C(=O)[O-])N=N3)CC2)=N1	REAL300004568320	1	51	0.0	-92.74	414.43	4.19	-88.55
CC1=C(C)OC(C[NH+]2CCC(CNC(=O)C3=CC=C(C(=O)[O-])C(C)=N3)CC2)=N1	REAL300004568321	1	54	0.0	-72.75	429.95	6.41	-66.34
CC1=C(C)OC(C[NH+]2CCC(CNC(=O)C3=CC=C(C(=O)[O-])C=C3)CC2)=N1	REAL300004568322	1	52	0.0	-80.51	412.61	7.54	-72.97
CC1=C(C)OC(C[NH+]2CCC(CNC(=O)[C@H]3CC[C@@H](C(=O)[O-])C3)CC2)=N1	REAL300004568323	1	55	0.0	-86.21	418.47	7.07	-79.14
CC1=C(C)OC(C[NH+]2CCC(CNC(=O)C3=CC=CC(CC(=O)[O-])=C3)CC2)=N1	REAL300004568324	1	55	0.0	-84.55	434.80	8.30	-76.25
CC1=C(C)OC(C[NH+]2CCC(CNC(=O)C3=C(CC(=O)[O-])OC=C3)CC2)=N1	REAL300004568325	1	52	0.0	-84.05	415.07	6.44	-77.61
CC1=COC(CC(=O)[O-])=C1C(=O)NCC1CC[NH+](CC2=NC(C)=C(C)O2)CC1	REAL300004568326	1	55	0.0	-66.56	441.92	7.07	-59.49
CC1=C(C)OC(C[NH+]2CCC(CNC(=O)C3=CC(C(=O)[O-])=CC=N3)CC2)=N1	REAL300004568327	1	51	0.0	-79.28	410.21	5.82	-73.46
CC1=C(C)OC(C[NH+]2CCC(CNC(=O)C34CC(C(=O)[O-])(C3)C4)CC2)=N1	REAL300004568328	1	53	0.0	-78.49	415.75	6.77	-71.72
CC1=C(C)OC(C[NH+]2CCC(CNC(=O)C3(C(=O)[O-])CCC3)CC2)=N1	REAL300004568329	1	52	0.0	-63.06	399.41	6.52	-56.54
CC1=C(C)OC(C[NH+]2CCC(CNC(=O)C(C)(C)C(=O)[O-])CC2)=N1	REAL300004568330	1	51	0.0	-85.57	392.50	6.74	-78.83
CC1=C(C)OC(C[NH+]2CCC(CNC(=O)CC3CCC(C(=O)[O-])CC3)CC2)=N1	REAL300004568331	1	61	0.0	-86.88	457.42	8.47	-78.41
CC1=C(C)OC(C[NH+]2CCC(CNC(=O)C34CCC(C(=O)[O-])(CC3)C4)CC2)=N1	REAL300004568332	1	59	0.0	-88.53	445.26	7.87	-80.66
CC1=C(C)OC(C[NH+]2CCC(CNC(=O)CC(C)(C)CC(=O)[O-])CC2)=N1	REAL300004568333	1	57	0.0	-79.49	421.77	6.96	-72.53
CC1=C(C)OC(C[NH+]2CCC(CNC(=O)CCCC(=O)[O-])CC2)=N1	REAL300004568334	1	51	0.0	-83.24	399.42	6.14	-77.10
CC1=C(C)OC(C[NH+]2CCC(CNC(=O)CC(C)CC(=O)[O-])CC2)=N1	REAL300004568335	1	54	0.0	-81.74	412.02	6.58	-75.16
CC1=C(C)OC(C[NH+]2CCC(CNC(=O)C3=NOC(C(=O)[O-])=C3)CC2)=N1	REAL300004568336	1	48	0.0	-67.98	393.49	5.10	-62.88
CC1=C(C)OC(C[NH+]2CCC(CNC(=O)C3(C(=O)[O-])CCCC3)CC2)=N1	REAL300004568337	1	55	0.0	-66.56	416.79	7.20	-59.36
CC1=C(C)OC(C[NH+]2CCC(CNC(=O)C3=C(C)OC(C(=O)[O-])=C3)CC2)=N1	REAL300004568338	1	52	0.0	-72.82	415.45	6.35	-66.47
CC1=C(C(=O)[O-])OC(C(=O)NCC2CC[NH+](CC3=NC(C)=C(C)O3)CC2)=C1	REAL300004568339	1	52	0.0	-66.24	416.97	6.50	-59.74
CC1=C(C)OC(C[NH+]2CCC(CNC(=O)CN3C=C(C(=O)[O-])C=N3)CC2)=N1	REAL300004568340	1	52	0.0	-88.99	419.36	5.68	-83.31
CC1=C(C)OC(C[NH+]2CCC(CNC(=O)C3=CC=C(C=CC(=O)[O-])O3)CC2)=N1	REAL300004568341	1	53	0.0	-72.45	432.17	7.11	-65.34
CC1=C(C)OC(C[NH+]2CCC(CNC(=O)C3(C(=O)[O-])CC4(CCC4)C3)CC2)=N1	REAL300004568342	1	59	0.0	-64.04	443.75	8.24	-55.80
CC1=C(C)OC(C[NH+]2CCC(CNC(=O)CCSCC(=O)[O-])CC2)=N1	REAL300004568343	1	52	0.0	-77.54	422.45	6.73	-70.81
CC1=C(C)OC(C[NH+]2CCC(CNC(=O)C3=CC=C(C(=O)[O-])C=N3)CC2)=N1	REAL300004568344	1	51	0.0	-69.09	410.02	5.80	-63.29
CC1=C(C)OC(C[NH+]2CCC(CNC(=O)COCC(=O)[O-])CC2)=N1	REAL300004568345	1	49	0.0	-85.57	391.55	5.39	-80.18
CC1=C(C)OC(C[NH+]2CCC(CNC(=O)C3=CC(C(=O)[O-])=NN3C)CC2)=N1	REAL300004568346	1	52	0.0	-75.82	415.06	5.19	-70.63
CC1=C(C)OC(C[NH+]2CCC(CNC(=O)[C@H]3C[C@@H](C)[C@H](C(=O)[O-])O3)CC2)=N1	REAL300004568347	1	56	0.0	-86.99	433.52	7.00	-79.99
CC1=C(C)OC(C[NH+]2CCC(CNC(=O)C(C)(C)CCC(=O)[O-])CC2)=N1	REAL300004568348	1	57	0.0	-85.96	430.58	7.08	-78.88
CC1=C(C)OC(C[NH+]2CCC(CNC(=O)C3=CC=C(CC(=O)[O-])C=C3)CC2)=N1	REAL300004568349	1	55	0.0	-77.95	434.79	8.31	-69.64
CC1=C(C)OC(C[NH+]2CCC(CNC(=O)C3=CC=C(C=CC(=O)[O-])C=C3)CC2)=N1	REAL300004568350	1	56	0.0	-81.85	443.23	8.77	-73.08
CC1=C(C)OC(C[NH+]2CCC(CNC(=O)C=CC3=CC(C(=O)[O-])=CO3)CC2)=N1	REAL300004568351	1	53	0.0	-80.72	431.69	6.97	-73.75
CC1=C(C)OC(C[NH+]2CCC(CNC(=O)C3=CC=CC=C3CCC(=O)[O-])CC2)=N1	REAL300004568352	1	58	0.0	-87.55	446.14	9.02	-78.53
CC1=C(C)OC(C[NH+]2CCC(CNC(=O)C=CC3=CC=C(C(=O)[O-])O3)CC2)=N1	REAL300004568353	1	53	0.0	-74.77	433.22	7.34	-67.43
CC1=C(C)OC(C[NH+]2CCC(CNC(=O)[C@H]3CC[C@@H](C(=O)[O-])C3)CC2)=N1	REAL300004568354	1	55	0.0	-86.21	418.47	7.07	-79.14
CC1=C(C)OC(C[NH+]2CCC(CNC(=O)C3=CC=C(C)C(C(=O)[O-])=C3)CC2)=N1	REAL300004568355	1	55	0.0	-93.23	432.67	8.16	-85.07
CC1=C(C)OC(C[NH+]2CCC(CNC(=O)C3=CN=CC(C(=O)[O-])=C3)CC2)=N1	REAL300004568356	1	51	0.0	-82.72	407.78	5.74	-76.98
CC1=C(C)OC(C[NH+]2CCC(CNC(=O)C3=CC(C(=O)[O-])=CN=C3C)CC2)=N1	REAL300004568357	1	54	0.0	-67.76	424.06	6.39	-61.37
CC1=C(C)OC(C[NH+]2CCC(CNC(=O)CN3C=CC(C(=O)[O-])=N3)CC2)=N1	REAL300004568358	1	52	0.0	-99.73	418.69	5.70	-94.03
CC1=C(C)OC(C[NH+]2CCC(CNC(=O)[C@H]3CC[C@H]3C(=O)[O-])CC2)=N1	REAL300004568359	1	52	0.0	-71.56	401.14	6.42	-65.14
CC1=C(C)OC(C[NH+]2CCC(CNC(=O)[C@H]3CC[C@@H](CCC(=O)[O-])O3)CC2)=N1	REAL300004568360	1	59	0.0	-89.71	456.15	7.47	-82.24
CC1=C(C)OC(C[NH+]2CCC(CNC(=O)CC[C@@H]3C[C@H](C(=O)[O-])CO3)CC2)=N1	REAL300004568361	1	59	0.0	-80.51	454.95	6.32	-74.19
CC1=C(C)OC(C[NH+]2CCC(CNC(=O)[C@H]3CC[C@H]3C(=O)[O-])CC2)=N1	REAL300004568362	1	52	0.0	-71.56	401.14	6.42	-65.14
CC1=C(C)OC(C[NH+]2CCC(CNC(=O)[C@H]3C[C@H]3C(=O)[O-])CC2)=N1	REAL300004568363	1	49	0.0	-84.11	385.08	5.97	-78.14
CC1=C(C(=O)NCC2CC[NH+](CC3=NC(C)=C(C)O3)CC2)OC(C(=O)[O-])=C1	REAL300004568364	1	52	0.0	-69.68	415.41	6.56	-63.12
CCC(C(=O)[O-])C(=O)NCC1CC[NH+](CC2=NC(C)=C(C)O2)CC1	REAL300004568365	1	51	0.0	-62.48	391.09	6.16	-56.32
CC1=C(C)OC(C[NH+]2CCC(CNC(=O)C(C(=O)[O-])C(C)C)CC2)=N1	REAL300004568366	1	54	0.0	-65.18	413.49	6.53	-58.65
CC1=C(C)OC(C[NH+]2CCC(CNC(=O)[C@H]3CCCC[C@H]3C(=O)[O-])CC2)=N1	REAL300004568367	1	58	0.0	-83.70	424.72	7.96	-75.74
CC1=C(C)OC(CN2CCC(CNC(=O)C[N@@H+]3CCCC(C(=O)[O-])C3)CC2)=N1	REAL300004568368	0	60	0.0	-51.83	450.24	5.32	-46.51
CC1=C(C)OC(CN2CCC(CNC(=O)C[N@H+]3CCCC(C(=O)[O-])C3)CC2)=N1	REAL300004568368	1	60	0.0	-54.66	451.06	5.06	-49.60
CC1=C(C)OC(C[NH+]2CCC(CNC(=O)[C@@H]3C[C@H]3C(=O)[O-])CC2)=N1	REAL300004568369	1	49	0.0	-77.31	389.11	5.78	-71.53
CC1=C(C)OC(C[NH+]2CCC(CNC(=O)C3CC4(CC4C(=O)[O-])C3)CC2)=N1	REAL300004568370	1	56	0.0	-81.68	434.94	7.90	-73.78
CC1=C(C)OC(C[NH+]2CCC(CNC(=O)[C@H]3C[C@@H](C(=O)[O-])C3)CC2)=N1	REAL300004568371	1	52	0.0	-82.64	404.21	6.52	-76.12
CC1=C(C)OC(C[NH+]2CCC(CNC(=O)[C@H]3C[C@]3(C(=O)[O-])C(C)C)CC2)=N1	REAL300004568372	1	58	0.0	-76.13	447.90	7.81	-68.32
CC1=C(C)OC(C[NH+]2CCC(CNC(=O)C3=CC(C(=O)[O-])=CC=C3C)CC2)=N1	REAL300004568373	1	55	0.0	-69.63	428.64	8.21	-61.42
CC1=C(C)OC(C[NH+]2CCC(CNC(=O)C3CC(C)(C(=O)[O-])C3)CC2)=N1	REAL300004568374	1	55	0.0	-72.01	421.78	6.94	-65.07
CC1=C(C)OC(C[NH+]2CCC(CNC(=O)C3=C(C(=O)[O-])SC=C3)CC2)=N1	REAL300004568375	1	49	0.0	-89.48	400.40	7.46	-82.02
CC1=C(C)OC(C[NH+]2CCC(CNC(=O)C3=CN=CC(C(=O)[O-])=C3C)CC2)=N1	REAL300004568377	1	54	0.0	-80.40	418.29	6.30	-74.10
CCCC(C(=O)[O-])C(=O)NCC1CC[NH+](CC2=NC(C)=C(C)O2)CC1	REAL300004568378	1	54	0.0	-62.27	418.90	6.75	-55.52
CC1=C(C)OC(C[NH+]2CCC(CNC(=O)C3=CC=C(C(=O)[O-])C=C3C)CC2)=N1	REAL300004568379	1	55	0.0	-80.42	428.63	8.21	-72.21
CC1=C(C)OC(C[NH+]2CCC(CNC(=O)C3CC4(CC(C(=O)[O-])C4)C3)CC2)=N1	REAL300004568380	1	59	0.0	-82.48	452.10	8.33	-74.15
CC1=C(C)OC(C[NH+]2CCC(CNC(=O)C3=CC=C(C(=O)[O-])N3C)CC2)=N1	REAL300004568381	1	53	0.0	-80.58	415.23	6.74	-73.84
CC1=C(C)OC(C[NH+]2CCC(CNC(=O)C3(C(=O)[O-])CC=CC3)CC2)=N1	REAL300004568382	1	53	0.0	-65.87	407.66	7.03	-58.84
CC1=C(C)OC(C[NH+]2CCC(CNC(=O)C3=CC=C(CCC(=O)[O-])C=C3)CC2)=N1	REAL300004568383	1	58	0.0	-79.66	456.19	9.11	-70.55
CC1=C(C)OC(C[NH+]2CCC(CNC(=O)CC3(CC(=O)[O-])CC3)CC2)=N1	REAL300004568385	1	55	0.0	-74.04	424.16	7.27	-66.77
CC1=C(C)OC(C[NH+]2CCC(CNC(=O)C3=CSC(C(=O)[O-])=N3)CC2)=N1	REAL300004568386	1	48	0.0	-66.48	402.28	4.67	-61.81
COC(C(=O)[O-])C(=O)NCC1CC[NH+](CC2=NC(C)=C(C)O2)CC1	REAL300004568387	1	49	0.0	-63.23	387.99	5.26	-57.97
CC1=C(C)OC(C[NH+]2CCC(CNC(=O)[C@@]3(C)C[C@H]3C(=O)[O-])CC2)=N1	REAL300004568388	1	52	0.0	-84.11	406.09	6.41	-77.70
CC1=C(C)OC(C[NH+]2CCC(CNC(=O)C3=C(C)SC(C(=O)[O-])=C3)CC2)=N1	REAL300004568389	1	52	0.0	-67.52	421.87	7.36	-60.16
CC1=C(C)OC(C[NH+]2CCC(CNC(=O)C34CC(C(=O)[O-])(C3)CO4)CC2)=N1	REAL300004568390	1	54	0.0	-74.70	421.49	5.03	-69.67
CC1=C(C)OC(C[NH+]2CCC(CNC(=O)C(C)C(=O)[O-])CC2)=N1	REAL300004568391	1	48	0.0	-82.18	373.71	6.23	-75.95
CC1=C(C)OC(C[NH+]2CCC(CNC(=O)/C=C/C3=CC=C(C(=O)[O-])C=C3)CC2)=N1	REAL300004568392	1	56	0.0	-83.97	447.13	8.72	-75.25
CC1=C(C)OC(C[NH+]2CCC(CNC(=O)C3(C(=O)[O-])CC3C)CC2)=N1	REAL300004568393	1	52	0.0	-62.34	400.30	6.55	-55.79
CC1=C(C)OC(C[NH+]2CCC(CNC(=O)C3(C(=O)[O-])CC4(CCC4)C3)CC2)=N1	REAL300004568394	1	59	0.0	-64.04	443.75	8.24	-55.80
CC1=C(C)OC(C[NH+]2CCC(CNC(=O)C3=C(C(=O)[O-])C=NN3C)CC2)=N1	REAL300004568395	1	52	0.0	-79.28	418.58	4.96	-74.32
CC1=C(C)OC(C[NH+]2CCC(CNC(=O)C3=CC=CC(C(=O)[O-])=C3C)CC2)=N1	REAL300004568396	1	55	0.0	-87.49	420.87	8.02	-79.47
CC1=C(C)OC(C[NH+]2CCC(CNC(=O)C=CC3=CC=C(C(=O)[O-])N=C3)CC2)=N1	REAL300004568397	1	55	0.0	-84.88	442.91	6.94	-77.94
C=C1CCC1(C(=O)[O-])C(=O)NCC1CC[NH+](CC2=NC(C)=C(C)O2)CC1	REAL300004568398	1	53	0.0	-65.58	412.81	7.00	-58.58
CC1=C(C)OC(C[NH+]2CCC(CNC(=O)C3=CC(C(=O)[O-])=CS3)CC2)=N1	REAL300004568399	1	49	0.0	-85.68	404.37	6.48	-79.20
CC1=C(C)OC(C[NH+]2CCC(CNC(=O)[C@@H]3[C@H]4CC[C@H](O4)[C@@H]3C(=O)[O-])CC2)=N1	REAL300004568400	1	57	0.0	-77.60	430.94	5.77	-71.83
CC1=C(C)OC(C[NH+]2CCC(CNC(=O)[C@@]3(C(C)C)C[C@H]3C(=O)[O-])CC2)=N1	REAL300004568401	1	58	0.0	-67.47	439.72	7.61	-59.86
CC1=C(C)OC(C[NH+]2CCC(CNC(=O)CC3=CC=C(C(=O)[O-])C=C3C)CC2)=N1	REAL300004568402	1	58	0.0	-92.29	453.99	8.68	-83.61
CC1=C(C)OC(C[NH+]2CCC(CNC(=O)CC3=CC(C(=O)[O-])=CS3)CC2)=N1	REAL300004568403	1	52	0.0	-88.37	428.83	7.35	-81.02
CC1=C(C)OC(C[NH+]2CCC(CNC(=O)[C@H]3[C@@H](C(=O)[O-])C3(C)C)CC2)=N1	REAL300004568404	1	55	0.0	-77.03	418.98	6.74	-70.29
CCC1=NC(C[NH+]2CCC(CNC(=O)C3=CC=C(C(=O)[O-])C=C3)CC2)=CS1	REAL300004568405	1	52	0.0	-77.78	421.00	9.45	-68.33
CCC1=NC(C[NH+]2CCC(CNC(=O)C3=CC=CC(C(=O)[O-])=C3)CC2)=CS1	REAL300004568406	1	52	0.0	-89.45	421.04	9.45	-80.00
CCC1=NC(C[NH+]2CCC(CNC(=O)C3=CC=C(C(=O)[O-])S3)CC2)=CS1	REAL300004568407	1	49	0.0	-69.41	415.73	8.67	-60.74
CCC1=NC(C[NH+]2CCC(CNC(=O)C3=CC=CC(C(=O)[O-])=N3)CC2)=CS1	REAL300004568408	1	51	0.0	-63.06	419.55	7.78	-55.28
CCC1=NC(C[NH+]2CCC(CNC(=O)C3=CC=NC(C(=O)[O-])=C3)CC2)=CS1	REAL300004568409	1	51	0.0	-91.52	417.12	7.68	-83.84
CCC1=NC(C[NH+]2CCC(CNC(=O)C3=CC=C(C(=O)[O-])O3)CC2)=CS1	REAL300004568410	1	49	0.0	-64.55	407.87	7.90	-56.65
CCC1=NC(C[NH+]2CCC(CNC(=O)C3(C(=O)[O-])CC3)CC2)=CS1	REAL300004568411	1	49	0.0	-57.46	392.18	8.09	-49.37
CCC1=NC(C[NH+]2CCC(CNC(=O)C3(C(=O)[O-])CC3)CC2)=CS1	REAL300004568412	1	49	0.0	-57.46	392.18	8.09	-49.37
CCC1=NC(C[NH+]2CCC(CNC(=O)C3CCCC(C(=O)[O-])C3)CC2)=CS1	REAL300004568413	1	58	0.0	-87.54	441.07	9.88	-77.66
CCC1=NC(C[NH+]2CCC(CNC(=O)C3=CC=C(C(=O)[O-])N=C3)CC2)=CS1	REAL300004568414	1	51	0.0	-77.10	416.91	7.67	-69.43
CCC1=NC(C[NH+]2CCC(CNC(=O)C3=CC=C(C(=O)[O-])C=N3)CC2)=CS1	REAL300004568415	1	51	0.0	-67.46	418.84	7.77	-59.69
CCC1=NC(C[NH+]2CCC(CNC(=O)CC(C)(C)CC(=O)[O-])CC2)=CS1	REAL300004568416	1	57	0.0	-76.24	430.63	9.24	-67.00
CCC1=NC(C[NH+]2CCC(CNC(=O)C3=CN=C(C(=O)[O-])C=N3)CC2)=CS1	REAL300004568417	1	50	0.0	-69.57	414.42	5.92	-63.65
CCC1=NC(C[NH+]2CCC(CNC(=O)[C@H]3CC[C@H](C(=O)[O-])CC3)CC2)=CS1	REAL300004568418	1	58	0.0	-76.52	446.26	9.72	-66.80
CCC1=NC(C[NH+]2CCC(CNC(=O)C3CCC(C(=O)[O-])CC3)CC2)=CS1	REAL300004568419	1	58	0.0	-83.60	440.60	9.52	-74.08
CCC1=NC(C[NH+]2CCC(CNC(=O)CN3C=C(C(=O)[O-])N=N3)CC2)=CS1	REAL300004568420	1	51	0.0	-91.16	422.82	6.10	-85.06
CCC1=NC(C[NH+]2CCC(CNC(=O)C3=CC=C(C(=O)[O-])C=C3)CC2)=CS1	REAL300004568421	1	52	0.0	-77.78	421.00	9.45	-68.33
CCC1=NC(C[NH+]2CCC(CNC(=O)[C@H]3CC[C@@H](C(=O)[O-])C3)CC2)=CS1	REAL300004568422	1	55	0.0	-83.57	429.15	9.06	-74.51
CCC1=NC(C[NH+]2CCC(CNC(=O)C3=C(CC(=O)[O-])OC=C3)CC2)=CS1	REAL300004568423	1	52	0.0	-82.33	423.87	8.41	-73.92
CCC1=NC(C[NH+]2CCC(CNC(=O)C3=CC(C(=O)[O-])=CC=N3)CC2)=CS1	REAL300004568424	1	51	0.0	-76.83	419.03	7.79	-69.04
CCC1=NC(C[NH+]2CCC(CNC(=O)C34CC(C(=O)[O-])(C3)C4)CC2)=CS1	REAL300004568425	1	53	0.0	-75.57	424.86	9.08	-66.49
CCC1=NC(C[NH+]2CCC(CNC(=O)C3(C(=O)[O-])CCC3)CC2)=CS1	REAL300004568426	1	52	0.0	-59.79	407.83	8.44	-51.35
CCC1=NC(C[NH+]2CCC(CNC(=O)C(C)(C)C(=O)[O-])CC2)=CS1	REAL300004568427	1	51	0.0	-82.01	401.36	9.02	-72.99
CCC1=NC(C[NH+]2CCC(CNC(=O)CC(C)(C)CC(=O)[O-])CC2)=CS1	REAL300004568428	1	57	0.0	-76.24	430.63	9.24	-67.00
CCC1=NC(C[NH+]2CCC(CNC(=O)CCCC(=O)[O-])CC2)=CS1	REAL300004568429	1	51	0.0	-79.97	408.28	8.42	-71.55
CCC1=NC(C[NH+]2CCC(CNC(=O)CC(C)CC(=O)[O-])CC2)=CS1	REAL300004568430	1	54	0.0	-78.78	420.89	8.86	-69.92
CCC1=NC(C[NH+]2CCC(CNC(=O)C3=NOC(C(=O)[O-])=C3)CC2)=CS1	REAL300004568431	1	48	0.0	-65.71	402.30	7.08	-58.63
CCC1=NC(C[NH+]2CCC(CNC(=O)C3(C(=O)[O-])CCCC3)CC2)=CS1	REAL300004568432	1	55	0.0	-63.22	425.22	9.12	-54.10
CCC1=NC(C[NH+]2CCC(CNC(=O)C3=C(C)OC(C(=O)[O-])=C3)CC2)=CS1	REAL300004568433	1	52	0.0	-68.79	424.56	8.66	-60.13
CCC1=NC(C[NH+]2CCC(CNC(=O)C3=CC(C)=C(C(=O)[O-])O3)CC2)=CS1	REAL300004568434	1	52	0.0	-64.88	425.79	8.48	-56.40
CCC1=NC(C[NH+]2CCC(CNC(=O)CN3C=C(C(=O)[O-])C=N3)CC2)=CS1	REAL300004568435	1	52	0.0	-87.19	427.76	7.59	-79.60
CCC1=NC(C[NH+]2CCC(CNC(=O)CCSCC(=O)[O-])CC2)=CS1	REAL300004568436	1	52	0.0	-74.33	431.31	9.01	-65.32
CCC1=NC(C[NH+]2CCC(CNC(=O)C3=CC=C(C(=O)[O-])C=N3)CC2)=CS1	REAL300004568437	1	51	0.0	-67.46	418.84	7.77	-59.69
CCC1=NC(C[NH+]2CCC(CNC(=O)COCC(=O)[O-])CC2)=CS1	REAL300004568438	1	49	0.0	-82.18	400.41	7.67	-74.51
CCC1=NC(C[NH+]2CCC(CNC(=O)C3=CC(C(=O)[O-])=NN3C)CC2)=CS1	REAL300004568439	1	52	0.0	-73.57	423.87	7.17	-66.40
CCC1=NC(C[NH+]2CCC(CNC(=O)[C@H]3C[C@@H](C)[C@H](C(=O)[O-])O3)CC2)=CS1	REAL300004568440	1	56	0.0	-84.81	443.80	9.02	-75.79
CCC1=NC(C[NH+]2CCC(CNC(=O)C(C)(C)CCC(=O)[O-])CC2)=CS1	REAL300004568441	1	57	0.0	-82.59	439.44	9.36	-73.23
CCC1=NC(C[NH+]2CCC(CNC(=O)[C@H]3CC[C@@H](C(=O)[O-])C3)CC2)=CS1	REAL300004568442	1	55	0.0	-83.57	429.15	9.06	-74.51
CCC1=NC(C[NH+]2CCC(CNC(=O)C3=CN=CC(C(=O)[O-])=C3)CC2)=CS1	REAL300004568443	1	51	0.0	-80.65	416.19	7.66	-72.99
CCC1=NC(C[NH+]2CCC(CNC(=O)CN3C=CC(C(=O)[O-])=N3)CC2)=CS1	REAL300004568444	1	52	0.0	-98.57	427.08	7.61	-90.96
CCC1=NC(C[NH+]2CCC(CNC(=O)[C@H]3CC[C@H]3C(=O)[O-])CC2)=CS1	REAL300004568445	1	52	0.0	-68.74	409.99	8.37	-60.37
CCC1=NC(C[NH+]2CCC(CNC(=O)[C@H]3CC[C@H]3C(=O)[O-])CC2)=CS1	REAL300004568446	1	52	0.0	-68.74	409.99	8.37	-60.37
CCC1=NC(C[NH+]2CCC(CNC(=O)[C@H]3C[C@H]3C(=O)[O-])CC2)=CS1	REAL300004568447	1	49	0.0	-82.48	395.34	7.99	-74.49
CCC1=NC(C[NH+]2CCC(CNC(=O)C3=C(C)C=C(C(=O)[O-])O3)CC2)=CS1	REAL300004568448	1	52	0.0	-64.82	425.67	8.58	-56.24
CCC1=NC(C[NH+]2CCC(CNC(=O)C(CC)C(=O)[O-])CC2)=CS1	REAL300004568449	1	51	0.0	-55.80	399.94	8.44	-47.36
CCC1=NC(C[NH+]2CCC(CNC(=O)C(C(=O)[O-])C(C)C)CC2)=CS1	REAL300004568450	1	54	0.0	-58.90	422.35	8.81	-50.09
CCC1=NC(C[NH+]2CCC(CNC(=O)[C@H]3CCCC[C@H]3C(=O)[O-])CC2)=CS1	REAL300004568451	1	58	0.0	-79.06	434.42	10.53	-68.53
CCC1=NC(C[NH+]2CCC(CNC(=O)[C@@H]3C[C@H]3C(=O)[O-])CC2)=CS1	REAL300004568452	1	49	0.0	-72.60	397.84	8.35	-64.25
CCC1=NC(C[NH+]2CCC(CNC(=O)C3CC4(CC4C(=O)[O-])C3)CC2)=CS1	REAL300004568453	1	56	0.0	-79.16	444.79	9.85	-69.31
CCC1=NC(C[NH+]2CCC(CNC(=O)[C@H]3C[C@@H](C(=O)[O-])C3)CC2)=CS1	REAL300004568454	1	52	0.0	-80.93	412.79	8.42	-72.51
CCC1=NC(C[NH+]2CCC(CNC(=O)[C@H]3C[C@]3(C(=O)[O-])C(C)C)CC2)=CS1	REAL300004568455	1	58	0.0	-81.01	454.73	10.56	-70.45
CCC1=NC(C[NH+]2CCC(CNC(=O)C3CC(C)(C(=O)[O-])C3)CC2)=CS1	REAL300004568456	1	55	0.0	-69.66	430.17	8.85	-60.81
CCC1=NC(C[NH+]2CCC(CNC(=O)C3=C(C(=O)[O-])SC=C3)CC2)=CS1	REAL300004568457	1	49	0.0	-86.60	408.82	9.70	-76.90
CCCC(C(=O)[O-])C(=O)NCC1CC[NH+](CC2=CSC(CC)=N2)CC1	REAL300004568459	1	54	0.0	-60.33	422.58	9.11	-51.22
CCC1=NC(C[NH+]2CCC(CNC(=O)C3=CC=C(C(=O)[O-])N3C)CC2)=CS1	REAL300004568460	1	53	0.0	-77.43	423.65	8.98	-68.45
CCC1=NC(C[NH+]2CCC(CNC(=O)C3(C(=O)[O-])CC=CC3)CC2)=CS1	REAL300004568461	1	53	0.0	-62.52	417.49	8.98	-53.54
CCC1=NC(C[NH+]2CCC(CNC(=O)CC3(CC(=O)[O-])CC3)CC2)=CS1	REAL300004568463	1	55	0.0	-71.34	432.99	9.25	-62.09
CCC1=NC(C[NH+]2CCC(CNC(=O)C3=CSC(C(=O)[O-])=N3)CC2)=CS1	REAL300004568464	1	48	0.0	-61.33	411.10	6.65	-54.68
CCC1=NC(C[NH+]2CCC(CNC(=O)C(OC)C(=O)[O-])CC2)=CS1	REAL300004568465	1	49	0.0	-61.33	397.51	7.52	-53.81
CCC1=NC(C[NH+]2CCC(CNC(=O)[C@@]3(C)C[C@H]3C(=O)[O-])CC2)=CS1	REAL300004568466	1	52	0.0	-82.83	416.82	8.46	-74.37
CCC1=NC(C[NH+]2CCC(CNC(=O)C34CC(C(=O)[O-])(C3)CO4)CC2)=CS1	REAL300004568467	1	54	0.0	-71.50	430.86	7.03	-64.47
CCC1=NC(C[NH+]2CCC(CNC(=O)C(C)C(=O)[O-])CC2)=CS1	REAL300004568468	1	48	0.0	-79.96	384.12	8.44	-71.52
CCC1=NC(C[NH+]2CCC(CNC(=O)C3(C(=O)[O-])CC3C)CC2)=CS1	REAL300004568469	1	52	0.0	-57.59	410.13	8.53	-49.06
CCC1=NC(C[NH+]2CCC(CNC(=O)C3=C(C(=O)[O-])C=NN3C)CC2)=CS1	REAL300004568470	1	52	0.0	-76.54	427.41	6.92	-69.62
C=C1CCC1(C(=O)[O-])C(=O)NCC1CC[NH+](CC2=CSC(CC)=N2)CC1	REAL300004568471	1	53	0.0	-61.37	421.17	8.91	-52.46
CCC1=NC(C[NH+]2CCC(CNC(=O)C3=CC(C(=O)[O-])=CS3)CC2)=CS1	REAL300004568472	1	49	0.0	-83.52	414.66	8.51	-75.01
CCC1=NC(C[NH+]2CCC(CNC(=O)[C@@]3(C(C)C)C[C@H]3C(=O)[O-])CC2)=CS1	REAL300004568473	1	58	0.0	-62.76	450.47	9.66	-53.10
CCC1=NC(C[NH+]2CCC(CNC(=O)[C@H]3[C@@H](C(=O)[O-])C3(C)C)CC2)=CS1	REAL300004568474	1	55	0.0	-74.36	427.70	9.31	-65.05
CN(C)C1=NC=C(CNC(=O)C[N@@H+]2CCCC(C(=O)[O-])C2)N1C	REAL300004568543	0	48	0.0	-50.64	369.13	6.47	-44.17
CN(C)C1=NC=C(CNC(=O)C[N@H+]2CCCC(C(=O)[O-])C2)N1C	REAL300004568543	1	48	0.0	-52.16	375.35	6.49	-45.67
C#CCOC1=CC=CC=C1CNC(=O)C[N@H+]1CCCC(C(=O)[O-])C1	REAL300004568729	0	46	0.0	-48.30	372.78	8.24	-40.06
C#CCOC1=CC=CC=C1CNC(=O)C[N@@H+]1CCCC(C(=O)[O-])C1	REAL300004568729	1	46	0.0	-48.72	366.58	8.22	-40.50
C[NH+](C)C1CCN(C(C)(C)CNC(=O)C2=CC=C(C(=O)[O-])C=C2)CC1	REAL300004568774	0	54	0.0	-70.69	393.31	7.56	-63.13
C[NH+](C)C1CCN(C(C)(C)CNC(=O)C2=CC=CC(OCC(=O)[O-])=C2)CC1	REAL300004568775	0	58	0.0	-80.65	423.80	7.60	-73.05
C[NH+](C)C1CCN(C(C)(C)CNC(=O)C2=CC=CC(C(=O)[O-])=C2)CC1	REAL300004568776	0	54	0.0	-83.24	392.73	7.33	-75.91
C[NH+](C)C1CCN(C(C)(C)CNC(=O)C2=CC=C(C(=O)[O-])S2)CC1	REAL300004568777	0	51	0.0	-64.36	387.02	6.50	-57.86
C[NH+](C)C1CCN(C(C)(C)CNC(=O)C2=CC=CC(C(=O)[O-])=N2)CC1	REAL300004568778	0	53	0.0	-60.28	390.84	5.61	-54.67
C[NH+](C)C1CCN(C(C)(C)CNC(=O)CCC2=CC=C(C(=O)[O-])C=C2)CC1	REAL300004568779	0	60	0.0	-76.62	439.38	9.03	-67.59
C[NH+](C)C1CCN(C(C)(C)CNC(=O)C2=CC=NC(C(=O)[O-])=C2)CC1	REAL300004568780	0	53	0.0	-85.09	389.40	5.79	-79.30
C[NH+](C)C1CCN(C(C)(C)CNC(=O)C=CC2=CC=C(C(=O)[O-])C=C2)CC1	REAL300004568781	0	58	0.0	-75.99	427.24	8.53	-67.46
C[NH+](C)C1CCN(C(C)(C)CNC(=O)C2=CC(C(=O)[O-])=CC([N+](=O)[O-])=C2)CC1	REAL300004568782	0	56	0.0	-71.67	420.88	7.99	-63.68
C[NH+](C)C1CCN(C(C)(C)CNC(=O)C2=CC(C(=O)[O-])=CC([N+](=O)[O-])=C2)CC1	REAL300004568783	0	56	0.0	-71.67	420.88	7.99	-63.68
C[NH+](C)C1CCN(C(C)(C)CNC(=O)C2=CC=C(C(=O)[O-])O2)CC1	REAL300004568784	0	51	0.0	-58.90	379.75	5.95	-52.95
C[NH+](C)C1CCN(C(C)(C)CNC(=O)CCC2=CC=CC=C2C(=O)[O-])CC1	REAL300004568785	0	60	0.0	-66.78	430.15	8.57	-58.21
C[NH+](C)C1CCN(C(C)(C)CNC(=O)CC2=CC=CC(C(=O)[O-])=C2)CC1	REAL300004568786	0	57	0.0	-87.01	417.98	8.22	-78.79
C[NH+](C)C1CCN(C(C)(C)CNC(=O)C2(C(=O)[O-])CC2)CC1	REAL300004568787	0	51	0.0	-60.80	365.33	5.90	-54.90
C[NH+](C)C1CCN(C(C)(C)CNC(=O)C2(C(=O)[O-])CC2)CC1	REAL300004568788	0	51	0.0	-60.80	365.33	5.90	-54.90
C[NH+](C)C1CCN(C(C)(C)CNC(=O)C2CCCC(C(=O)[O-])C2)CC1	REAL300004568789	0	60	0.0	-84.83	412.32	7.40	-77.43
C[NH+](C)C1CCN(C(C)(C)CNC(=O)C2=CC=C(C(=O)[O-])N=C2)CC1	REAL300004568790	0	53	0.0	-69.81	388.60	5.56	-64.25
C[NH+](C)C1CCN(C(C)(C)CNC(=O)C2=CC=C(C(=O)[O-])C=N2)CC1	REAL300004568791	0	53	0.0	-62.36	390.13	5.60	-56.76
C[NH+](C)C1CCN(C(C)(C)CNC(=O)CC(C)(C)CC(=O)[O-])CC1	REAL300004568792	0	59	0.0	-73.02	402.47	6.97	-66.05
C[NH+](C)C1CCN(C(C)(C)CNC(=O)C2=CC=C(C(=O)[O-])C=C2F)CC1	REAL300004568793	0	54	0.0	-71.44	397.84	7.64	-63.80
C[NH+](C)C1CCN(C(C)(C)CNC(=O)C2=CN=C(C(=O)[O-])C=N2)CC1	REAL300004568794	0	52	0.0	-64.52	385.71	3.74	-60.78
C[NH+](C)C1CCN(C(C)(C)CNC(=O)[C@H]2CC[C@H](C(=O)[O-])CC2)CC1	REAL300004568795	0	60	0.0	-71.40	417.52	7.54	-63.86
C[NH+](C)C1CCN(C(C)(C)CNC(=O)C2CCC(C(=O)[O-])CC2)CC1	REAL300004568796	0	60	0.0	-70.81	419.30	7.71	-63.10
C[NH+](C)C1CCN(C(C)(C)CNC(=O)CC2=CC=C(C(=O)[O-])C=C2)CC1	REAL300004568797	0	57	0.0	-85.79	417.98	8.23	-77.56
C[NH+](C)C1CCN(C(C)(C)CNC(=O)CN2C=C(C(=O)[O-])N=N2)CC1	REAL300004568798	0	53	0.0	-86.61	394.54	3.99	-82.62
CC1=NC(C(=O)NCC(C)(C)N2CCC([NH+](C)C)CC2)=CC=C1C(=O)[O-]	REAL300004568799	0	56	0.0	-62.72	406.39	6.11	-56.61
C[NH+](C)C1CCN(C(C)(C)CNC(=O)C2=CC=C(C(=O)[O-])C=C2)CC1	REAL300004568800	0	54	0.0	-70.69	393.31	7.56	-63.13
C[NH+](C)C1CCN(C(C)(C)CNC(=O)[C@H]2CC[C@@H](C(=O)[O-])C2)CC1	REAL300004568801	0	57	0.0	-80.61	400.01	6.88	-73.73
C[NH+](C)C1CCN(C(C)(C)CNC(=O)C2=CC=CC(CC(=O)[O-])=C2)CC1	REAL300004568802	0	57	0.0	-75.87	414.91	8.09	-67.78
C[NH+](C)C1CCN(C(C)(C)CNC(=O)C2=C(CC(=O)[O-])OC=C2)CC1	REAL300004568803	0	54	0.0	-81.46	395.77	6.47	-74.99
CC1=COC(CC(=O)[O-])=C1C(=O)NCC(C)(C)N1CCC([NH+](C)C)CC1	REAL300004568804	0	57	0.0	-70.10	422.34	6.99	-63.11
C[NH+](C)C1CCN(C(C)(C)CNC(=O)C2=CC(C(=O)[O-])=CC=N2)CC1	REAL300004568805	0	53	0.0	-72.69	390.32	5.62	-67.07
C[NH+](C)C1CCN(C(C)(C)CNC(=O)C23CC(C(=O)[O-])(C2)C3)CC1	REAL300004568806	0	55	0.0	-69.56	396.15	6.90	-62.66
C[NH+](C)C1CCN(C(C)(C)CNC(=O)C2(C(=O)[O-])CCC2)CC1	REAL300004568807	0	54	0.0	-53.80	380.17	6.55	-47.25
C[NH+](C)C1CCN(C(C)(C)CNC(=O)C(C)(C)C(=O)[O-])CC1	REAL300004568808	0	53	0.0	-79.43	373.22	6.76	-72.67
C[NH+](C)C1CCN(C(C)(C)CNC(=O)CC2CCC(C(=O)[O-])CC2)CC1	REAL300004568809	0	63	0.0	-80.63	438.11	8.48	-72.15
C[NH+](C)C1CCN(C(C)(C)CNC(=O)C23CCC(C(=O)[O-])(CC2)C3)CC1	REAL300004568810	0	61	0.0	-81.59	427.29	7.93	-73.66
C[NH+](C)C1CCN(C(C)(C)CNC(=O)C23CCC(C(=O)[O-])(CC2)CC3)CC1	REAL300004568811	0	64	0.0	-72.60	436.29	8.22	-64.38
C[NH+](C)C1CCN(C(C)(C)CNC(=O)CC(C)(C)CC(=O)[O-])CC1	REAL300004568812	0	59	0.0	-73.02	402.47	6.97	-66.05
C[NH+](C)C1CCN(C(C)(C)CNC(=O)CCCC(=O)[O-])CC1	REAL300004568813	0	53	0.0	-76.99	380.12	6.15	-70.84
CC(CC(=O)[O-])CC(=O)NCC(C)(C)N1CCC([NH+](C)C)CC1	REAL300004568814	0	56	0.0	-75.94	392.71	6.59	-69.35
C[NH+](C)C1CCN(C(C)(C)CNC(=O)C2=CC=NC3=C(C(=O)[O-])C=NN32)CC1	REAL300004568815	0	56	0.0	-71.22	415.18	6.87	-64.35
C[NH+](C)C1CCN(C(C)(C)CNC(=O)C2=NOC(C(=O)[O-])=C2)CC1	REAL300004568816	0	50	0.0	-61.24	373.59	4.89	-56.35
C[NH+](C)C1CCN(C(C)(C)CNC(=O)C2(C(=O)[O-])CCCC2)CC1	REAL300004568817	0	57	0.0	-67.15	396.88	7.00	-60.15
CC1=C(C(=O)NCC(C)(C)N2CCC([NH+](C)C)CC2)C=C(C(=O)[O-])O1	REAL300004568818	0	54	0.0	-63.10	396.31	6.62	-56.48
CC1=C(C(=O)[O-])OC(C(=O)NCC(C)(C)N2CCC([NH+](C)C)CC2)=C1	REAL300004568819	0	54	0.0	-60.19	397.08	6.31	-53.88
C[NH+](C)C1CCN(C(C)(C)CNC(=O)CN2C=C(C(=O)[O-])C=N2)CC1	REAL300004568820	0	54	0.0	-82.36	399.46	5.48	-76.88
C[NH+](C)C1CCN(C(C)(C)CNC(=O)C2=CC=C(C=CC(=O)[O-])O2)CC1	REAL300004568821	0	55	0.0	-62.35	412.28	6.92	-55.43
C[NH+](C)C1CCN(C(C)(C)CNC(=O)C2(C(=O)[O-])CC3(CCC3)C2)CC1	REAL300004568822	0	61	0.0	-63.73	423.86	8.03	-55.70
C[NH+](C)C1CCN(C(C)(C)CNC(=O)C2=CC=C(OCC(=O)[O-])C=C2)CC1	REAL300004568823	0	58	0.0	-71.38	423.73	7.61	-63.77
C[NH+](C)C1CCN(C(C)(C)CNC(=O)CCSCC(=O)[O-])CC1	REAL300004568824	0	54	0.0	-70.25	402.56	6.52	-63.73
C[NH+](C)C1CCN(C(C)(C)CNC(=O)C2=CC=C(C(=O)[O-])C=N2)CC1	REAL300004568825	0	53	0.0	-62.36	390.13	5.60	-56.76
C[NH+](C)C1CCN(C(C)(C)CNC(=O)COCC(=O)[O-])CC1	REAL300004568826	0	51	0.0	-79.19	372.24	5.40	-73.79
CN1N=C(C(=O)[O-])C=C1C(=O)NCC(C)(C)N1CCC([NH+](C)C)CC1	REAL300004568827	0	54	0.0	-67.38	395.16	4.99	-62.39
C[C@@H]1C[C@H](C(=O)NCC(C)(C)N2CCC([NH+](C)C)CC2)O[C@H]1C(=O)[O-]	REAL300004568828	0	58	0.0	-82.59	415.57	7.07	-75.52
C[NH+](C)C1CCN(C(C)(C)CNC(=O)C(C)(C)CCC(=O)[O-])CC1	REAL300004568829	0	59	0.0	-79.57	411.31	7.11	-72.46
C[NH+](C)C1CCN(C(C)(C)CNC(=O)C2=CC=C(CC(=O)[O-])C=C2)CC1	REAL300004568830	0	57	0.0	-67.17	414.90	8.10	-59.07
C[NH+](C)C1CCN(C(C)(C)CNC(=O)C2=CC=C(C=CC(=O)[O-])C=C2)CC1	REAL300004568831	0	58	0.0	-72.56	424.80	8.61	-63.95
C[NH+](C)C1CCN(C(C)(C)CNC(=O)C=CC2=CC(C(=O)[O-])=CO2)CC1	REAL300004568832	0	55	0.0	-73.44	411.79	6.77	-66.67
C[NH+](C)C1CCN(C(C)(C)CNC(=O)C2=CC=CC=C2CCC(=O)[O-])CC1	REAL300004568833	0	60	0.0	-84.00	428.21	9.08	-74.92
C[NH+](C)C1CCN(C(C)(C)CNC(=O)COCC2=C(C(=O)[O-])N=CO2)CC1	REAL300004568834	0	57	0.0	-87.13	426.09	3.28	-83.85
C[NH+](C)C1CCN(C(C)(C)CNC(=O)C=CC2=CC=C(C(=O)[O-])O2)CC1	REAL300004568835	0	55	0.0	-67.53	413.33	7.15	-60.38
C[NH+](C)C1CCN(C(C)(C)CNC(=O)[C@H]2CC[C@@H](C(=O)[O-])C2)CC1	REAL300004568836	0	57	0.0	-80.61	400.01	6.88	-73.73
CC1=CC=C(C(=O)NCC(C)(C)N2CCC([NH+](C)C)CC2)C=C1C(=O)[O-]	REAL300004568837	0	57	0.0	-82.96	408.70	7.86	-75.10
C[NH+](C)C1CCN(C(C)(C)CNC(=O)C2=CN=CC(C(=O)[O-])=C2)CC1	REAL300004568838	0	53	0.0	-73.87	387.89	5.54	-68.33
CC1=NC=C(C(=O)[O-])C=C1C(=O)NCC(C)(C)N1CCC([NH+](C)C)CC1	REAL300004568839	0	56	0.0	-57.35	404.16	6.19	-51.16
C[NH+](C)C1CCN(C(C)(C)CNC(=O)CN2C=CC(C(=O)[O-])=N2)CC1	REAL300004568840	0	54	0.0	-97.13	398.80	5.50	-91.63
C[NH+](C)C1CCN(C(C)(C)CNC(=O)CCCN2C=CC(C(=O)[O-])=N2)CC1	REAL300004568841	0	60	0.0	-96.48	442.41	6.87	-89.61
C[NH+](C)C1CCN(C(C)(C)CNC(=O)[C@H]2CC[C@H]2C(=O)[O-])CC1	REAL300004568842	0	54	0.0	-61.83	381.15	6.33	-55.50
C[NH+](C)C1CCN(C(C)(C)CNC(=O)[C@H]2CC[C@@H](CCC(=O)[O-])O2)CC1	REAL300004568843	0	61	0.0	-83.91	436.86	7.50	-76.41
C[NH+](C)C1CCN(C(C)(C)CNC(=O)CC[C@@H]2C[C@H](C(=O)[O-])CO2)CC1	REAL300004568844	0	61	0.0	-75.97	435.52	6.13	-69.84
C[NH+](C)C1CCN(C(C)(C)CNC(=O)[C@H]2CC[C@H]2C(=O)[O-])CC1	REAL300004568845	0	54	0.0	-61.83	381.15	6.33	-55.50
C[NH+](C)C1CCN(C(C)(C)CNC(=O)[C@H]2C[C@H]2C(=O)[O-])CC1	REAL300004568846	0	51	0.0	-80.51	364.28	6.87	-73.64
CC1=C(C(=O)NCC(C)(C)N2CCC([NH+](C)C)CC2)OC(C(=O)[O-])=C1	REAL300004568847	0	54	0.0	-60.20	396.97	6.41	-53.79
C[NH+](C)C1CCN(C(C)(C)CNC(=O)[C@@H]2C3C=CC(CC3)[C@@H]2C(=O)[O-])CC1	REAL300004568848	0	62	0.0	-62.60	424.70	8.68	-53.92
CCC(C(=O)[O-])C(=O)NCC(C)(C)N1CCC([NH+](C)C)CC1	REAL300004568849	0	53	0.0	-53.41	372.34	5.87	-47.54
CC(C)C(C(=O)[O-])C(=O)NCC(C)(C)N1CCC([NH+](C)C)CC1	REAL300004568850	0	56	0.0	-56.43	393.59	6.34	-50.09
C[NH+](C)C1CCN(C(C)(C)CNC(=O)[C@H]2CCCC[C@H]2C(=O)[O-])CC1	REAL300004568851	0	60	0.0	-76.96	408.72	7.86	-69.10
C[NH+](C)C1CCN(C(C)(C)CNC(=O)CN2CCCC(C(=O)[O-])C2)CC1	REAL300004568852	1	62	0.0	-69.70	431.91	5.38	-64.32
C[NH+](C)C1CCN(C(C)(C)CNC(=O)[C@@H]2C[C@H]2C(=O)[O-])CC1	REAL300004568853	0	51	0.0	-68.00	369.68	6.07	-61.93
C[NH+](C)C1CCN(C(C)(C)CNC(=O)C2(C(=O)[O-])CC2C2=CC=CC=C2)CC1	REAL300004568854	0	61	0.0	-53.20	432.65	9.15	-44.05
C[NH+](C)C1CCN(C(C)(C)CNC(=O)C2CC3(CC3C(=O)[O-])C2)CC1	REAL300004568855	0	58	0.0	-76.34	413.80	7.66	-68.68
C[NH+](C)C1CCN(C(C)(C)CNC(=O)[C@H]2C[C@@H](C(=O)[O-])C2)CC1	REAL300004568856	0	54	0.0	-74.68	385.09	6.55	-68.13
CC(C)[C@@]1(C(=O)[O-])C[C@@H]1C(=O)NCC(C)(C)N1CCC([NH+](C)C)CC1	REAL300004568857	0	60	0.0	-85.82	424.22	8.61	-77.21
CC1=CC=C(C(=O)[O-])C=C1C(=O)NCC(C)(C)N1CCC([NH+](C)C)CC1	REAL300004568858	0	57	0.0	-59.55	408.77	8.00	-51.55
C[NH+](C)C1CCN(C(C)(C)CNC(=O)C2CC(C)(C(=O)[O-])C2)CC1	REAL300004568859	0	57	0.0	-66.15	401.89	6.74	-59.41
C[NH+](C)C1CCN(C(C)(C)CNC(=O)C2=C(C(=O)[O-])SC=C2)CC1	REAL300004568860	0	51	0.0	-86.41	380.66	7.51	-78.90
C[NH+](C)C1CCN(C(C)(C)CNC(=O)C2=CC(C(=O)[O-])=NN2)CC1	REAL300004568861	0	51	0.0	-75.13	376.59	3.76	-71.37
CC1=C(C(=O)[O-])C=NC=C1C(=O)NCC(C)(C)N1CCC([NH+](C)C)CC1	REAL300004568862	0	56	0.0	-71.36	398.52	6.12	-65.24
CCCC(C(=O)[O-])C(=O)NCC(C)(C)N1CCC([NH+](C)C)CC1	REAL300004568863	0	56	0.0	-64.65	399.59	6.77	-57.88
CC1=CC(C(=O)[O-])=CC=C1C(=O)NCC(C)(C)N1CCC([NH+](C)C)CC1	REAL300004568864	0	57	0.0	-70.24	409.37	8.23	-62.01
C[NH+](C)C1CCN(C(C)(C)CNC(=O)C2=CC=C(C(=O)[O-])C=C2Cl)CC1	REAL300004568865	0	54	0.0	-69.75	405.80	8.07	-61.68
C[NH+](C)C1CCN(C(C)(C)CNC(=O)C2CC3(CC(C(=O)[O-])C3)C2)CC1	REAL300004568866	0	61	0.0	-75.97	434.27	8.40	-67.57
COC1=CC(C(=O)[O-])=NC(C(=O)NCC(C)(C)N2CCC([NH+](C)C)CC2)=C1	REAL300004568867	0	57	0.0	-57.39	421.02	5.06	-52.33
CN1C(C(=O)[O-])=CC=C1C(=O)NCC(C)(C)N1CCC([NH+](C)C)CC1	REAL300004568868	0	55	0.0	-71.51	395.33	6.54	-64.97
C[NH+](C)C1CCN(C(C)(C)CNC(=O)C2(C(=O)[O-])CC=CC2)CC1	REAL300004568869	0	55	0.0	-66.03	389.78	7.08	-58.95
C[NH+](C)C1CCN(C(C)(C)CNC(=O)C2=CC=C(CCC(=O)[O-])C=C2)CC1	REAL300004568870	0	60	0.0	-70.56	436.30	8.91	-61.65
CC1=NNC(C(=O)NCC(C)(C)N2CCC([NH+](C)C)CC2)=C1C(=O)[O-]	REAL300004568871	0	54	0.0	-78.13	388.28	5.14	-72.99
C[NH+](C)C1CCN(C(C)(C)CNC(=O)CC2(CC(=O)[O-])CC2)CC1	REAL300004568872	0	57	0.0	-72.78	404.27	7.08	-65.70
C[NH+](C)C1CCN(C(C)(C)CNC(=O)C2CC3(C2)C(C(=O)[O-])C3(F)F)CC1	REAL300004568873	0	58	0.0	-73.72	426.80	7.82	-65.90
C[NH+](C)C1CCN(C(C)(C)CNC(=O)C2=CSC(C(=O)[O-])=N2)CC1	REAL300004568874	0	50	0.0	-56.74	382.98	4.70	-52.04
COC(C(=O)[O-])C(=O)NCC(C)(C)N1CCC([NH+](C)C)CC1	REAL300004568875	0	51	0.0	-58.41	369.36	5.26	-53.15
C[NH+](C)C1CCN(C(C)(C)CNC(=O)[C@@]2(C)C[C@H]2C(=O)[O-])CC1	REAL300004568876	0	54	0.0	-75.71	387.72	6.26	-69.45
CC1=C(C(=O)NCC(C)(C)N2CCC([NH+](C)C)CC2)C=C(C(=O)[O-])S1	REAL300004568877	0	54	0.0	-61.10	401.99	7.17	-53.93
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CCC1CCC[N@@H+](C(C)(C)CNC(=O)[C@H]2CC[C@@H](C(=O)[O-])C2)C1	REAL300004568928	0	55	0.0	-76.30	379.81	9.22	-67.08
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CCC1CCC[N@@H+](C(C)(C)CNC(=O)CC(C)CC(=O)[O-])C1	REAL300004568939	0	54	0.0	-70.47	377.82	8.74	-61.73
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CCC1CCC[N@@H+](C(C)(C)CNC(=O)C2=CC=NC3=C(C(=O)[O-])C=NN32)C1	REAL300004568940	0	54	0.0	-68.53	400.38	9.02	-59.51
CCC1CCC[N@H+](C(C)(C)CNC(=O)C2=CC=NC3=C(C(=O)[O-])C=NN32)C1	REAL300004568940	1	54	0.0	-69.48	392.91	8.97	-60.51
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CCC1CCC[N@H+](C(C)(C)CNC(=O)C2=C(CC(=O)[O-])C3=CC=CC=C3N2)C1	REAL300004568941	1	59	0.0	-75.74	423.20	10.39	-65.35
CCC1CCC[N@@H+](C(C)(C)CNC(=O)C2=NOC(C(=O)[O-])=C2)C1	REAL300004568942	0	48	0.0	-57.17	359.13	7.25	-49.92
CCC1CCC[N@H+](C(C)(C)CNC(=O)C2=NOC(C(=O)[O-])=C2)C1	REAL300004568942	1	48	0.0	-57.63	351.92	7.23	-50.40
CCC1CCC[N@@H+](C(C)(C)CNC(=O)C2(C(=O)[O-])CCCC2)C1	REAL300004568943	0	55	0.0	-51.05	380.32	9.47	-41.58
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CCC1CCC[N@@H+](C(C)(C)CNC(=O)C2=CC(C)=C(C(=O)[O-])O2)C1	REAL300004568945	0	52	0.0	-55.50	382.61	8.66	-46.84
CCC1CCC[N@H+](C(C)(C)CNC(=O)C2=CC(C)=C(C(=O)[O-])O2)C1	REAL300004568945	1	52	0.0	-56.35	375.40	8.65	-47.70
CCC1CCC[N@@H+](C(C)(C)CNC(=O)CN2C=C(C(=O)[O-])C=N2)C1	REAL300004568946	0	52	0.0	-79.62	385.16	7.84	-71.78
CCC1CCC[N@H+](C(C)(C)CNC(=O)CN2C=C(C(=O)[O-])C=N2)C1	REAL300004568946	1	52	0.0	-79.93	384.77	7.85	-72.08
CCC1CCC[N@@H+](C(C)(C)CNC(=O)C2=CC=C(C=CC(=O)[O-])O2)C1	REAL300004568947	0	53	0.0	-60.27	397.81	9.27	-51.00
CCC1CCC[N@H+](C(C)(C)CNC(=O)C2=CC=C(C=CC(=O)[O-])O2)C1	REAL300004568947	1	53	0.0	-60.98	390.60	9.27	-51.71
CCC1CCC[N@@H+](C(C)(C)CNC(=O)C2(C(=O)[O-])CC3(CCC3)C2)C1	REAL300004568948	0	59	0.0	-46.21	407.03	10.40	-35.81
CCC1CCC[N@H+](C(C)(C)CNC(=O)C2(C(=O)[O-])CC3(CCC3)C2)C1	REAL300004568948	1	59	0.0	-47.64	401.95	10.37	-37.27
CCC1CCC[N@@H+](C(C)(C)CNC(=O)C2=CC=C(OCC(=O)[O-])C=C2)C1	REAL300004568949	0	56	0.0	-71.08	409.42	9.97	-61.11
CCC1CCC[N@H+](C(C)(C)CNC(=O)C2=CC=C(OCC(=O)[O-])C=C2)C1	REAL300004568949	1	56	0.0	-71.40	409.05	9.97	-61.43
CCC1CCC[N@@H+](C(C)(C)CNC(=O)CCSCC(=O)[O-])C1	REAL300004568950	0	52	0.0	-67.95	388.23	8.90	-59.05
CCC1CCC[N@H+](C(C)(C)CNC(=O)CCSCC(=O)[O-])C1	REAL300004568950	1	52	0.0	-67.83	387.88	8.90	-58.93
CCC1CCC[N@@H+](C(C)(C)CNC(=O)C2=CC=C(C(=O)[O-])C=N2)C1	REAL300004568951	0	51	0.0	-58.88	375.67	7.95	-50.93
CCC1CCC[N@H+](C(C)(C)CNC(=O)C2=CC=C(C(=O)[O-])C=N2)C1	REAL300004568951	1	51	0.0	-59.21	368.46	7.94	-51.27
CCC1CCC[N@@H+](C(C)(C)CNC(=O)COCC(=O)[O-])C1	REAL300004568952	0	49	0.0	-73.28	357.35	7.55	-65.73
CCC1CCC[N@H+](C(C)(C)CNC(=O)COCC(=O)[O-])C1	REAL300004568952	1	49	0.0	-73.57	356.98	7.55	-66.02
CCC1CCC[N@@H+](C(C)(C)CNC(=O)C2=CC(C(=O)[O-])=NN2C)C1	REAL300004568953	0	52	0.0	-80.91	377.72	7.59	-73.32
CCC1CCC[N@H+](C(C)(C)CNC(=O)C2=CC(C(=O)[O-])=NN2C)C1	REAL300004568953	1	52	0.0	-67.06	373.49	7.34	-59.72
CCC1CCC[N@@H+](C(C)(C)CNC(=O)[C@H]2C[C@@H](C)[C@H](C(=O)[O-])O2)C1	REAL300004568954	0	56	0.0	-74.59	393.76	9.19	-65.40
CCC1CCC[N@H+](C(C)(C)CNC(=O)[C@H]2C[C@@H](C)[C@H](C(=O)[O-])O2)C1	REAL300004568954	1	56	0.0	-74.98	400.27	9.22	-65.76
CCC1CCC[N@@H+](C(C)(C)CNC(=O)C(C)(C)CCC(=O)[O-])C1	REAL300004568955	0	57	0.0	-74.50	396.38	9.25	-65.25
CCC1CCC[N@H+](C(C)(C)CNC(=O)C(C)(C)CCC(=O)[O-])C1	REAL300004568955	1	57	0.0	-74.32	388.99	9.22	-65.10
CCC1CCC[N@@H+](C(C)(C)CNC(=O)C2=CC=C(CC(=O)[O-])C=C2)C1	REAL300004568956	0	55	0.0	-67.70	400.59	10.47	-57.23
CCC1CCC[N@H+](C(C)(C)CNC(=O)C2=CC=C(CC(=O)[O-])C=C2)C1	REAL300004568956	1	55	0.0	-67.98	400.23	10.47	-57.51
CCC1CCC[N@@H+](C(C)(C)CNC(=O)C2=CC=C(C=CC(=O)[O-])C=C2)C1	REAL300004568957	0	56	0.0	-72.95	410.49	10.98	-61.97
CCC1CCC[N@H+](C(C)(C)CNC(=O)C2=CC=C(C=CC(=O)[O-])C=C2)C1	REAL300004568957	1	56	0.0	-73.20	410.13	10.99	-62.21
CCC1CCC[N@@H+](C(C)(C)CNC(=O)C=CC2=CC(C(=O)[O-])=CO2)C1	REAL300004568958	0	53	0.0	-71.27	397.33	9.13	-62.14
CCC1CCC[N@H+](C(C)(C)CNC(=O)C=CC2=CC(C(=O)[O-])=CO2)C1	REAL300004568958	1	53	0.0	-71.30	390.12	9.12	-62.18
CCC1CCC[N@@H+](C(C)(C)CNC(=O)C2=CC=CC=C2CCC(=O)[O-])C1	REAL300004568959	0	58	0.0	-75.47	412.92	11.23	-64.24
CCC1CCC[N@H+](C(C)(C)CNC(=O)C2=CC=CC=C2CCC(=O)[O-])C1	REAL300004568959	1	58	0.0	-75.69	405.73	11.17	-64.52
CCC1CCC[N@@H+](C(C)(C)CNC(=O)COCC2=C(C(=O)[O-])N=CO2)C1	REAL300004568960	0	55	0.0	-79.69	411.20	5.44	-74.25
CCC1CCC[N@H+](C(C)(C)CNC(=O)COCC2=C(C(=O)[O-])N=CO2)C1	REAL300004568960	1	55	0.0	-77.57	410.83	5.44	-72.13
CCC1CCC[N@@H+](C(C)(C)CNC(=O)C=CC2=CC=C(C(=O)[O-])O2)C1	REAL300004568961	0	53	0.0	-65.13	399.02	9.50	-55.63
CCC1CCC[N@H+](C(C)(C)CNC(=O)C=CC2=CC=C(C(=O)[O-])O2)C1	REAL300004568961	1	53	0.0	-65.54	391.63	9.47	-56.07
CCC1CCC[N@@H+](C(C)(C)CNC(=O)[C@H]2CC[C@@H](C(=O)[O-])C2)C1	REAL300004568962	0	55	0.0	-76.30	379.81	9.22	-67.08
CCC1CCC[N@H+](C(C)(C)CNC(=O)[C@H]2CC[C@@H](C(=O)[O-])C2)C1	REAL300004568962	1	55	0.0	-76.54	385.36	9.31	-67.23
CCC1CCC[N@@H+](C(C)(C)CNC(=O)C2=CC=C(C)C(C(=O)[O-])=C2)C1	REAL300004568963	0	55	0.0	-82.63	398.45	10.32	-72.31
CCC1CCC[N@H+](C(C)(C)CNC(=O)C2=CC=C(C)C(C(=O)[O-])=C2)C1	REAL300004568963	1	55	0.0	-80.06	387.05	10.20	-69.86
CCC1CCC[N@@H+](C(C)(C)CNC(=O)C2=CN=CC(C(=O)[O-])=C2)C1	REAL300004568964	0	51	0.0	-72.57	373.58	7.91	-64.66
CCC1CCC[N@H+](C(C)(C)CNC(=O)C2=CN=CC(C(=O)[O-])=C2)C1	REAL300004568964	1	51	0.0	-72.42	366.21	7.88	-64.54
CCC1CCC[N@@H+](C(C)(C)CNC(=O)C2=CC(C(=O)[O-])=CN=C2C)C1	REAL300004568965	0	54	0.0	-55.04	389.96	8.57	-46.47
CCC1CCC[N@H+](C(C)(C)CNC(=O)C2=CC(C(=O)[O-])=CN=C2C)C1	REAL300004568965	1	54	0.0	-55.66	382.47	8.52	-47.14
CCC1CCC[N@@H+](C(C)(C)CNC(=O)CN2C=CC(C(=O)[O-])=N2)C1	REAL300004568966	0	52	0.0	-88.83	384.52	7.86	-80.97
CCC1CCC[N@H+](C(C)(C)CNC(=O)CN2C=CC(C(=O)[O-])=N2)C1	REAL300004568966	1	52	0.0	-91.44	384.13	7.87	-83.57
CCC1CCC[N@@H+](C(C)(C)CNC(=O)CCCN2C=CC(C(=O)[O-])=N2)C1	REAL300004568967	0	58	0.0	-91.58	428.10	9.24	-82.34
CCC1CCC[N@H+](C(C)(C)CNC(=O)CCCN2C=CC(C(=O)[O-])=N2)C1	REAL300004568967	1	58	0.0	-91.26	427.74	9.24	-82.02
CCC1CCC[N@@H+](C(C)(C)CNC(=O)[C@H]2CC[C@H]2C(=O)[O-])C1	REAL300004568968	0	52	0.0	-64.95	358.70	8.63	-56.32
CCC1CCC[N@H+](C(C)(C)CNC(=O)[C@H]2CC[C@H]2C(=O)[O-])C1	REAL300004568968	1	52	0.0	-50.36	366.79	8.59	-41.77
CCC1CCC[N@@H+](C(C)(C)CNC(=O)[C@H]2CC[C@@H](CCC(=O)[O-])O2)C1	REAL300004568969	0	59	0.0	-78.63	414.94	9.59	-69.04
CCC1CCC[N@H+](C(C)(C)CNC(=O)[C@H]2CC[C@@H](CCC(=O)[O-])O2)C1	REAL300004568969	1	59	0.0	-78.63	414.61	9.59	-69.04
CCC1CCC[N@@H+](C(C)(C)CNC(=O)CC[C@@H]2C[C@H](C(=O)[O-])CO2)C1	REAL300004568970	0	59	0.0	-68.97	420.30	8.49	-60.48
CCC1CCC[N@H+](C(C)(C)CNC(=O)CC[C@@H]2C[C@H](C(=O)[O-])CO2)C1	REAL300004568970	1	59	0.0	-70.52	419.91	8.49	-62.03
CCC1CCC[N@@H+](C(C)(C)CNC(=O)[C@H]2CC[C@H]2C(=O)[O-])C1	REAL300004568971	0	52	0.0	-64.95	358.70	8.63	-56.32
CCC1CCC[N@H+](C(C)(C)CNC(=O)[C@H]2CC[C@H]2C(=O)[O-])C1	REAL300004568971	1	52	0.0	-50.36	366.79	8.59	-41.77
CCC1CCC[N@@H+](C(C)(C)CNC(=O)C2=C(C)C=C(C(=O)[O-])O2)C1	REAL300004568972	0	52	0.0	-55.56	382.50	8.76	-46.80
CCC1CCC[N@H+](C(C)(C)CNC(=O)C2=C(C)C=C(C(=O)[O-])O2)C1	REAL300004568972	1	52	0.0	-56.43	375.28	8.75	-47.68
CCC1CCC[N@@H+](C(C)(C)CNC(=O)[C@@H]2C3C=CC(CC3)[C@@H]2C(=O)[O-])C1	REAL300004568973	0	60	0.0	-43.89	400.56	11.04	-32.85
CCC1CCC[N@H+](C(C)(C)CNC(=O)[C@@H]2C3C=CC(CC3)[C@@H]2C(=O)[O-])C1	REAL300004568973	1	60	0.0	-43.80	392.26	11.02	-32.78
CCC1CCC[N@@H+](C(C)(C)CNC(=O)C(C(=O)[O-])C(C)C)C1	REAL300004568974	0	54	0.0	-50.56	379.11	8.68	-41.88
CCC1CCC[N@H+](C(C)(C)CNC(=O)C(C(=O)[O-])C(C)C)C1	REAL300004568974	1	54	0.0	-47.80	371.91	8.67	-39.13
CCC1CCC[N@@H+](C(C)(C)CNC(=O)[C@H]2CCCC[C@H]2C(=O)[O-])C1	REAL300004568975	0	58	0.0	-71.42	391.65	10.45	-60.97
CCC1CCC[N@H+](C(C)(C)CNC(=O)[C@H]2CCCC[C@H]2C(=O)[O-])C1	REAL300004568975	1	58	0.0	-67.38	384.42	10.44	-56.94
CCC1CCC[N@@H+](C(C)(C)CNC(=O)CN2CCCC(C(=O)[O-])C2)C1	REAL300004568976	1	60	0.0	-73.78	418.92	7.79	-65.99
CCC1CCC[N@H+](C(C)(C)CNC(=O)CN2CCCC(C(=O)[O-])C2)C1	REAL300004568976	1	60	0.0	-68.92	417.94	7.76	-61.16
CCC1CCC[N@@H+](C(C)(C)CNC(=O)C2(C(=O)[O-])CC2C2=CC=CC=C2)C1	REAL300004568977	0	59	0.0	-41.65	420.56	11.56	-30.09
CCC1CCC[N@H+](C(C)(C)CNC(=O)C2(C(=O)[O-])CC2C2=CC=CC=C2)C1	REAL300004568977	1	59	0.0	-46.21	413.32	11.53	-34.68
CCC1CCC[N@@H+](C(C)(C)CNC(=O)C2=C(CC(=O)[O-])C3=CC=CC=C3N2)C1	REAL300004568978	0	59	0.0	-77.04	430.57	10.40	-66.64
CCC1CCC[N@H+](C(C)(C)CNC(=O)C2=C(CC(=O)[O-])C3=CC=CC=C3N2)C1	REAL300004568978	1	59	0.0	-75.74	423.20	10.39	-65.35
CCC1CCC[N@@H+](C(C)(C)CNC(=O)CN2C=C(C(=O)[O-])C3=CC=CC=C32)C1	REAL300004568979	0	59	0.0	-90.15	436.43	11.82	-78.33
CCC1CCC[N@H+](C(C)(C)CNC(=O)CN2C=C(C(=O)[O-])C3=CC=CC=C32)C1	REAL300004568979	1	59	0.0	-92.81	436.07	11.82	-80.99
CCC1CCC[N@@H+](C(C)(C)CNC(=O)C2CC3(CC3C(=O)[O-])C2)C1	REAL300004568980	0	56	0.0	-60.80	400.83	10.04	-50.76
CCC1CCC[N@H+](C(C)(C)CNC(=O)C2CC3(CC3C(=O)[O-])C2)C1	REAL300004568980	1	56	0.0	-78.65	401.83	10.11	-68.54
CCC1CCC[N@@H+](C(C)(C)CNC(=O)[C@H]2C[C@@H](C(=O)[O-])C2)C1	REAL300004568981	0	52	0.0	-70.14	363.05	8.65	-61.49
CCC1CCC[N@H+](C(C)(C)CNC(=O)[C@H]2C[C@@H](C(=O)[O-])C2)C1	REAL300004568981	1	52	0.0	-72.89	369.77	8.69	-64.20
CCC1CCC[N@@H+](C(C)(C)CNC(=O)[C@H]2C[C@]2(C(=O)[O-])C(C)C)C1	REAL300004568982	0	58	0.0	-73.98	408.09	10.90	-63.08
CCC1CCC[N@H+](C(C)(C)CNC(=O)[C@H]2C[C@]2(C(=O)[O-])C(C)C)C1	REAL300004568982	1	58	0.0	-74.69	407.73	10.90	-63.79
CCC1CCC[N@@H+](C(C)(C)CNC(=O)C2=CC(C(=O)[O-])=CC=C2C)C1	REAL300004568983	0	55	0.0	-55.91	393.97	10.40	-45.51
CCC1CCC[N@H+](C(C)(C)CNC(=O)C2=CC(C(=O)[O-])=CC=C2C)C1	REAL300004568983	1	55	0.0	-56.25	387.09	10.35	-45.90
CCC1CCC[N@@H+](C(C)(C)CNC(=O)C2CC(C)(C(=O)[O-])C2)C1	REAL300004568984	0	55	0.0	-74.54	388.51	9.13	-65.41
CCC1CCC[N@H+](C(C)(C)CNC(=O)C2CC(C)(C(=O)[O-])C2)C1	REAL300004568984	1	55	0.0	-61.18	387.21	9.11	-52.07
CCC1CCC[N@@H+](C(C)(C)CNC(=O)C2=C(C(=O)[O-])SC=C2)C1	REAL300004568985	0	49	0.0	-76.19	365.89	9.68	-66.51
CCC1CCC[N@H+](C(C)(C)CNC(=O)C2=C(C(=O)[O-])SC=C2)C1	REAL300004568985	1	49	0.0	-74.91	358.48	9.62	-65.29
CCC1CCC[N@@H+](C(C)(C)CNC(=O)C2=CC(C(=O)[O-])=NN2)C1	REAL300004568986	0	49	0.0	-74.78	362.29	6.11	-68.67
CCC1CCC[N@H+](C(C)(C)CNC(=O)C2=CC(C(=O)[O-])=NN2)C1	REAL300004568986	1	49	0.0	-74.90	354.90	6.09	-68.81
CCC1CCC[N@@H+](C(C)(C)CNC(=O)C2=CN=CC(C(=O)[O-])=C2C)C1	REAL300004568987	0	54	0.0	-71.17	383.84	8.51	-62.66
CCC1CCC[N@H+](C(C)(C)CNC(=O)C2=CN=CC(C(=O)[O-])=C2C)C1	REAL300004568987	1	54	0.0	-70.64	376.72	8.44	-62.20
CCCC(C(=O)[O-])C(=O)NCC(C)(C)[N@@H+]1CCCC(CC)C1	REAL300004568988	0	54	0.0	-50.52	384.55	8.90	-41.62
CCCC(C(=O)[O-])C(=O)NCC(C)(C)[N@H+]1CCCC(CC)C1	REAL300004568988	1	54	0.0	-48.01	371.01	9.08	-38.93
CCC1CCC[N@@H+](C(C)(C)CNC(=O)C2=CC=C(C(=O)[O-])C=C2C)C1	REAL300004568989	0	55	0.0	-71.28	393.95	10.39	-60.89
CCC1CCC[N@H+](C(C)(C)CNC(=O)C2=CC=C(C(=O)[O-])C=C2C)C1	REAL300004568989	1	55	0.0	-70.95	387.07	10.34	-60.61
CCC1CCC[N@@H+](C(C)(C)CNC(=O)C2=CC=C(C(=O)[O-])C=C2Cl)C1	REAL300004568990	0	52	0.0	-69.78	390.90	10.19	-59.59
CCC1CCC[N@H+](C(C)(C)CNC(=O)C2=CC=C(C(=O)[O-])C=C2Cl)C1	REAL300004568990	1	52	0.0	-69.77	383.53	10.17	-59.60
CCC1CCC[N@@H+](C(C)(C)CNC(=O)C2CC3(CC(C(=O)[O-])C3)C2)C1	REAL300004568991	0	59	0.0	-73.43	419.39	10.55	-62.88
CCC1CCC[N@H+](C(C)(C)CNC(=O)C2CC3(CC(C(=O)[O-])C3)C2)C1	REAL300004568991	1	59	0.0	-71.16	411.69	10.52	-60.64
CCC1CCC[N@@H+](C(C)(C)CNC(=O)C2=CC(OC)=CC(C(=O)[O-])=N2)C1	REAL300004568992	0	55	0.0	-50.88	406.36	7.31	-43.57
CCC1CCC[N@H+](C(C)(C)CNC(=O)C2=CC(OC)=CC(C(=O)[O-])=N2)C1	REAL300004568992	1	55	0.0	-52.04	398.88	7.26	-44.78
CCC1CCC[N@@H+](C(C)(C)CNC(=O)C2=CC=C(C(=O)[O-])N2C)C1	REAL300004568993	0	53	0.0	-61.75	378.17	9.03	-52.72
CCC1CCC[N@H+](C(C)(C)CNC(=O)C2=CC=C(C(=O)[O-])N2C)C1	REAL300004568993	1	53	0.0	-70.63	373.65	8.89	-61.74
CCC1CCC[N@@H+](C(C)(C)CNC(=O)C2(C(=O)[O-])CC=CC2)C1	REAL300004568994	0	53	0.0	-52.23	374.16	9.33	-42.90
CCC1CCC[N@H+](C(C)(C)CNC(=O)C2(C(=O)[O-])CC=CC2)C1	REAL300004568994	1	53	0.0	-51.47	368.60	9.04	-42.43
CCC1CCC[N@@H+](C(C)(C)CNC(=O)C2=CC=C(CCC(=O)[O-])C=C2)C1	REAL300004568995	0	58	0.0	-70.60	422.00	11.27	-59.33
CCC1CCC[N@H+](C(C)(C)CNC(=O)C2=CC=C(CCC(=O)[O-])C=C2)C1	REAL300004568995	1	58	0.0	-70.92	421.62	11.28	-59.64
CCC1CCC[N@@H+](C(C)(C)CNC(=O)C2=C(C(=O)[O-])C(C)=NN2)C1	REAL300004568996	0	52	0.0	-71.25	373.95	7.51	-63.74
CCC1CCC[N@H+](C(C)(C)CNC(=O)C2=C(C(=O)[O-])C(C)=NN2)C1	REAL300004568996	1	52	0.0	-71.37	366.59	7.50	-63.87
CCC1CCC[N@@H+](C(C)(C)CNC(=O)CC2(CC(=O)[O-])CC2)C1	REAL300004568997	0	55	0.0	-62.81	383.33	9.40	-53.41
CCC1CCC[N@H+](C(C)(C)CNC(=O)CC2(CC(=O)[O-])CC2)C1	REAL300004568997	1	55	0.0	-60.73	391.99	9.44	-51.29
CCC1CCC[N@@H+](C(C)(C)CNC(=O)C2CC3(C2)C(C(=O)[O-])C3(F)F)C1	REAL300004568998	0	56	0.0	-75.29	410.80	10.15	-65.14
CCC1CCC[N@H+](C(C)(C)CNC(=O)C2CC3(C2)C(C(=O)[O-])C3(F)F)C1	REAL300004568998	1	56	0.0	-77.57	411.76	10.18	-67.39
CCC1CCC[N@@H+](C(C)(C)CNC(=O)C2=CSC(C(=O)[O-])=N2)C1	REAL300004568999	0	48	0.0	-50.93	367.93	6.82	-44.11
CCC1CCC[N@H+](C(C)(C)CNC(=O)C2=CSC(C(=O)[O-])=N2)C1	REAL300004568999	1	48	0.0	-51.97	360.72	6.83	-45.14
CCC1CCC[N@@H+](C(C)(C)CNC(=O)C(OC)C(=O)[O-])C1	REAL300004569000	0	49	0.0	-51.54	353.63	7.41	-44.13
CCC1CCC[N@H+](C(C)(C)CNC(=O)C(OC)C(=O)[O-])C1	REAL300004569000	1	49	0.0	-53.01	347.06	7.37	-45.64
CCC1CCC[N@@H+](C(C)(C)CNC(=O)[C@@]2(C)C[C@H]2C(=O)[O-])C1	REAL300004569001	0	52	0.0	-72.60	365.57	8.99	-63.61
CCC1CCC[N@H+](C(C)(C)CNC(=O)[C@@]2(C)C[C@H]2C(=O)[O-])C1	REAL300004569001	1	52	0.0	-70.97	366.40	8.62	-62.35
CCC1CCC[N@@H+](C(C)(C)CNC(=O)C2=C(C)SC(C(=O)[O-])=C2)C1	REAL300004569002	0	52	0.0	-57.02	387.52	9.52	-47.50
CCC1CCC[N@H+](C(C)(C)CNC(=O)C2=C(C)SC(C(=O)[O-])=C2)C1	REAL300004569002	1	52	0.0	-57.78	380.32	9.51	-48.27
CCC1CCC[N@@H+](C(C)(C)CNC(=O)C2=CC3=C(SC(C(=O)[O-])=C3)S2)C1	REAL300004569003	0	52	0.0	-72.35	408.32	10.29	-62.06
CCC1CCC[N@H+](C(C)(C)CNC(=O)C2=CC3=C(SC(C(=O)[O-])=C3)S2)C1	REAL300004569003	1	52	0.0	-71.97	400.85	10.24	-61.73
CCC1CCC[N@@H+](C(C)(C)CNC(=O)C2=CC(OC)=CC(C(=O)[O-])=C2Cl)C1	REAL300004569004	0	56	0.0	-73.52	415.97	9.36	-64.16
CCC1CCC[N@H+](C(C)(C)CNC(=O)C2=CC(OC)=CC(C(=O)[O-])=C2Cl)C1	REAL300004569004	1	56	0.0	-73.34	408.76	9.35	-63.99
CCC1CCC[N@@H+](C(C)(C)CNC(=O)C2=C(F)C=CC(C(=O)[O-])=C2C)C1	REAL300004569005	0	55	0.0	-61.01	406.34	10.10	-50.91
CCC1CCC[N@H+](C(C)(C)CNC(=O)C2=C(F)C=CC(C(=O)[O-])=C2C)C1	REAL300004569005	1	55	0.0	-62.58	399.10	10.07	-52.51
CCC1CCC[N@@H+](C(C)(C)CNC(=O)C2=CC3=C(C(=O)[O-])C=CC=C3S2)C1	REAL300004569006	0	55	0.0	-77.84	413.59	10.96	-66.88
CCC1CCC[N@H+](C(C)(C)CNC(=O)C2=CC3=C(C(=O)[O-])C=CC=C3S2)C1	REAL300004569006	1	55	0.0	-77.85	406.20	10.94	-66.91
CCC1CCC[N@@H+](C(C)(C)CNC(=O)CCC2=CC=CN=C2C(=O)[O-])C1	REAL300004569007	0	57	0.0	-68.36	411.34	9.15	-59.21
CCC1CCC[N@H+](C(C)(C)CNC(=O)CCC2=CC=CN=C2C(=O)[O-])C1	REAL300004569007	1	57	0.0	-70.66	411.67	9.16	-61.50
CCC1CCC[N@@H+](C(C)(C)CNC(=O)C23CC(C(=O)[O-])(C2)CO3)C1	REAL300004569008	0	54	0.0	-62.37	388.50	7.25	-55.12
CCC1CCC[N@H+](C(C)(C)CNC(=O)C23CC(C(=O)[O-])(C2)CO3)C1	REAL300004569008	1	54	0.0	-62.72	380.95	7.24	-55.48
CCC1CCC[N@@H+](C(C)(C)CNC(=O)/C=C/C2=CC=C(C(=O)[O-])C=C2)C1	REAL300004569009	0	56	0.0	-75.53	412.78	10.87	-64.66
CCC1CCC[N@H+](C(C)(C)CNC(=O)/C=C/C2=CC=C(C(=O)[O-])C=C2)C1	REAL300004569009	1	56	0.0	-75.41	405.57	10.86	-64.55
CCC1CCC[N@@H+](C(C)(C)CNC(=O)C2(C(=O)[O-])CC2C)C1	REAL300004569010	0	52	0.0	-42.69	364.71	8.81	-33.88
CCC1CCC[N@H+](C(C)(C)CNC(=O)C2(C(=O)[O-])CC2C)C1	REAL300004569010	1	52	0.0	-46.31	359.63	8.90	-37.41
CCC1CCC[N@@H+](C(C)(C)CNC(=O)C2(C(=O)[O-])CC3(CCC3)C2)C1	REAL300004569011	0	59	0.0	-46.21	407.03	10.40	-35.81
CCC1CCC[N@H+](C(C)(C)CNC(=O)C2(C(=O)[O-])CC3(CCC3)C2)C1	REAL300004569011	1	59	0.0	-47.64	401.95	10.37	-37.27
CCC1CCC[N@@H+](C(C)(C)CNC(=O)C2=C(C(=O)[O-])C=NN2C)C1	REAL300004569012	0	52	0.0	-77.52	371.54	8.47	-69.05
CCC1CCC[N@H+](C(C)(C)CNC(=O)C2=C(C(=O)[O-])C=NN2C)C1	REAL300004569012	1	52	0.0	-67.21	377.01	7.08	-60.13
CCC1CCC[N@@H+](C(C)(C)CNC(=O)C2=CC3=C(N2)C(C(=O)[O-])=CS3)C1	REAL300004569013	0	53	0.0	-58.32	403.59	8.70	-49.62
CCC1CCC[N@H+](C(C)(C)CNC(=O)C2=CC3=C(N2)C(C(=O)[O-])=CS3)C1	REAL300004569013	1	53	0.0	-59.30	396.21	8.68	-50.62
CCC1CCC[N@@H+](C(C)(C)CNC(=O)C2=CC3=C(C=C(C(=O)[O-])S3)N2)C1	REAL300004569014	0	53	0.0	-72.69	403.78	8.83	-63.86
CCC1CCC[N@H+](C(C)(C)CNC(=O)C2=CC3=C(C=C(C(=O)[O-])S3)N2)C1	REAL300004569014	1	53	0.0	-72.74	396.40	8.82	-63.92
CCC1CCC[N@@H+](C(C)(C)CNC(=O)C2=CC3=C(N2)C(C(=O)[O-])=CO3)C1	REAL300004569015	0	53	0.0	-60.86	395.04	7.87	-52.99
CCC1CCC[N@H+](C(C)(C)CNC(=O)C2=CC3=C(N2)C(C(=O)[O-])=CO3)C1	REAL300004569015	1	53	0.0	-61.33	387.56	7.82	-53.51
CCC1CCC[N@@H+](C(C)(C)CNC(=O)C2=CC=CC(C(=O)[O-])=C2C)C1	REAL300004569016	0	55	0.0	-78.53	388.45	10.22	-68.31
CCC1CCC[N@H+](C(C)(C)CNC(=O)C2=CC=CC(C(=O)[O-])=C2C)C1	REAL300004569016	1	55	0.0	-78.16	381.20	10.23	-67.93
CCC1CCC[N@@H+](C(C)(C)CNC(=O)C=CC2=CC=C(C(=O)[O-])N=C2)C1	REAL300004569017	0	55	0.0	-76.53	408.71	9.10	-67.43
CCC1CCC[N@H+](C(C)(C)CNC(=O)C=CC2=CC=C(C(=O)[O-])N=C2)C1	REAL300004569017	1	55	0.0	-76.58	401.35	9.09	-67.49
C=C1CCC1(C(=O)[O-])C(=O)NCC(C)(C)[N@@H+]1CCCC(CC)C1	REAL300004569018	0	53	0.0	-43.19	378.49	9.16	-34.03
C=C1CCC1(C(=O)[O-])C(=O)NCC(C)(C)[N@H+]1CCCC(CC)C1	REAL300004569018	1	53	0.0	-49.93	371.56	9.13	-40.80
CCC1CCC[N@@H+](C(C)(C)CNC(=O)C2=CC(C(=O)[O-])=CS2)C1	REAL300004569019	0	49	0.0	-74.46	371.63	8.69	-65.77
CCC1CCC[N@H+](C(C)(C)CNC(=O)C2=CC(C(=O)[O-])=CS2)C1	REAL300004569019	1	49	0.0	-74.53	364.27	8.69	-65.84
CCC1CCC[N@@H+](C(C)(C)CNC(=O)[C@@H]2[C@H]3CC[C@H](O3)[C@@H]2C(=O)[O-])C1	REAL300004569020	0	57	0.0	-63.06	390.89	8.42	-54.64
CCC1CCC[N@H+](C(C)(C)CNC(=O)[C@@H]2[C@H]3CC[C@H](O3)[C@@H]2C(=O)[O-])C1	REAL300004569020	1	57	0.0	-63.23	398.45	8.03	-55.20
CCC1CCC[N@@H+](C(C)(C)CNC(=O)C2=CC=CC3=C(C(=O)[O-])C=CC=C23)C1	REAL300004569021	0	58	0.0	-79.06	414.34	11.74	-67.32
CCC1CCC[N@H+](C(C)(C)CNC(=O)C2=CC=CC3=C(C(=O)[O-])C=CC=C23)C1	REAL300004569021	1	58	0.0	-78.63	407.03	11.73	-66.90
CCC1CCC[N@@H+](C(C)(C)CNC(=O)[C@@]2(C(C)C)C[C@H]2C(=O)[O-])C1	REAL300004569022	0	58	0.0	-66.71	398.83	9.76	-56.95
CCC1CCC[N@H+](C(C)(C)CNC(=O)[C@@]2(C(C)C)C[C@H]2C(=O)[O-])C1	REAL300004569022	1	58	0.0	-72.35	407.17	9.78	-62.57
CCC1CCC[N@@H+](C(C)(C)CNC(=O)CC2=CC=C(C(=O)[O-])C=C2C)C1	REAL300004569023	0	58	0.0	-85.62	419.76	10.84	-74.78
CCC1CCC[N@H+](C(C)(C)CNC(=O)CC2=CC=C(C(=O)[O-])C=C2C)C1	REAL300004569023	1	58	0.0	-85.42	419.43	10.85	-74.57
CCC1CCC[N@@H+](C(C)(C)CNC(=O)CC2=CC(C(=O)[O-])=CS2)C1	REAL300004569024	0	52	0.0	-80.13	394.63	9.51	-70.62
CCC1CCC[N@H+](C(C)(C)CNC(=O)CC2=CC(C(=O)[O-])=CS2)C1	REAL300004569024	1	52	0.0	-78.22	394.26	9.52	-68.70
CCC1CCC[N@@H+](C(C)(C)CNC(=O)CC2=CC=C(C(=O)[O-])C(F)=C2)C1	REAL300004569025	0	55	0.0	-86.79	407.63	10.40	-76.39
CCC1CCC[N@H+](C(C)(C)CNC(=O)CC2=CC=C(C(=O)[O-])C(F)=C2)C1	REAL300004569025	1	55	0.0	-86.95	407.26	10.41	-76.54
CCC1CCC[N@@H+](C(C)(C)CNC(=O)[C@H]2[C@@H](C(=O)[O-])C2(C)C)C1	REAL300004569026	0	55	0.0	-56.63	385.08	9.23	-47.40
CCC1CCC[N@H+](C(C)(C)CNC(=O)[C@H]2[C@@H](C(=O)[O-])C2(C)C)C1	REAL300004569026	1	55	0.0	-63.21	385.61	9.30	-53.91
CCC1CCC[N@@H+](C(C)(C)CNC(=O)C2=C3CCCCC3=C(C(=O)[O-])S2)C1	REAL300004569027	0	59	0.0	-61.70	427.43	11.22	-50.48
CCC1CCC[N@H+](C(C)(C)CNC(=O)C2=C3CCCCC3=C(C(=O)[O-])S2)C1	REAL300004569027	1	59	0.0	-62.34	420.03	11.20	-51.14
CCC1CCC[N@@H+](C(C)(C)CNC(=O)C23CCC(C(=O)[O-])(CC2)CC3)C1	REAL300004569028	0	62	0.0	-73.01	414.96	10.58	-62.43
CCC1CCC[N@H+](C(C)(C)CNC(=O)C23CCC(C(=O)[O-])(CC2)CC3)C1	REAL300004569028	1	62	0.0	-73.57	421.60	10.61	-62.96
O=C([O-])C1CCC[N@H+](CC(=O)N2CCC(C3=CC=CO3)C2)C1	REAL300004569067	0	44	0.0	-46.36	333.69	8.01	-38.35
O=C([O-])C1CCC[N@@H+](CC(=O)N2CCC(C3=CC=CO3)C2)C1	REAL300004569067	1	44	0.0	-46.70	334.17	8.04	-38.66
CC([NH2+]C1(CNC(=O)C2=CC=C(C(=O)[O-])C=C2)CCCC1)C1=CC=CC=C1	REAL300004569096	0	53	0.0	-77.09	400.93	10.13	-66.96
CC([NH2+]C1(CNC(=O)C2=CC=CC(OCC(=O)[O-])=C2)CCCC1)C1=CC=CC=C1	REAL300004569097	0	57	0.0	-84.71	432.02	10.40	-74.31
CC([NH2+]C1(CNC(=O)C2=CC=CC(C(=O)[O-])=C2)CCCC1)C1=CC=CC=C1	REAL300004569098	0	53	0.0	-87.47	400.94	10.12	-77.35
CC([NH2+]C1(CNC(=O)C2=CC=C(C(=O)[O-])S2)CCCC1)C1=CC=CC=C1	REAL300004569099	0	50	0.0	-67.18	395.23	9.29	-57.89
CC([NH2+]C1(CNC(=O)C2=CC=CC(C(=O)[O-])=N2)CCCC1)C1=CC=CC=C1	REAL300004569100	0	52	0.0	-55.99	397.78	8.64	-47.35
CC([NH2+]C1(CNC(=O)CCC2=CC=C(C(=O)[O-])C=C2)CCCC1)C1=CC=CC=C1	REAL300004569101	0	59	0.0	-81.56	446.00	11.73	-69.83
CC([NH2+]C1(CNC(=O)C2=CC=NC(C(=O)[O-])=C2)CCCC1)C1=CC=CC=C1	REAL300004569102	0	52	0.0	-90.23	397.02	8.36	-81.87
CC([NH2+]C1(CNC(=O)C=CC2=CC=C(C(=O)[O-])C=C2)CCCC1)C1=CC=CC=C1	REAL300004569103	0	57	0.0	-81.60	435.46	11.32	-70.28
CC([NH2+]C1(CNC(=O)C2=CC=C(C(=O)[O-])O2)CCCC1)C1=CC=CC=C1	REAL300004569104	0	50	0.0	-60.45	387.37	8.53	-51.92
CC([NH2+]C1(CNC(=O)CCC2=CC=CC=C2C(=O)[O-])CCCC1)C1=CC=CC=C1	REAL300004569105	0	59	0.0	-69.84	438.21	11.37	-58.47
CC([NH2+]C1(CNC(=O)CC2=CC=CC(C(=O)[O-])=C2)CCCC1)C1=CC=CC=C1	REAL300004569106	0	56	0.0	-84.61	425.61	10.81	-73.80
CC([NH2+]C1(CNC(=O)C2(C(=O)[O-])CC2)CCCC1)C1=CC=CC=C1	REAL300004569107	0	50	0.0	-49.55	373.54	8.69	-40.86
CC([NH2+]C1(CNC(=O)C2(C(=O)[O-])CC2)CCCC1)C1=CC=CC=C1	REAL300004569108	0	50	0.0	-49.55	373.54	8.69	-40.86
CC([NH2+]C1(CNC(=O)C2CCCC(C(=O)[O-])C2)CCCC1)C1=CC=CC=C1	REAL300004569109	0	59	0.0	-81.41	420.49	10.05	-71.36
CC([NH2+]C1(CNC(=O)C2=CC=C(C(=O)[O-])N=C2)CCCC1)C1=CC=CC=C1	REAL300004569110	0	52	0.0	-76.39	396.81	8.35	-68.04
CC([NH2+]C1(CNC(=O)C2=CC=C(C(=O)[O-])C=N2)CCCC1)C1=CC=CC=C1	REAL300004569111	0	52	0.0	-64.50	398.34	8.40	-56.10
CC([NH2+]C1(CNC(=O)CC(C)(C)CC(=O)[O-])CCCC1)C1=CC=CC=C1	REAL300004569112	0	58	0.0	-74.90	410.09	9.57	-65.33
CC([NH2+]C1(CNC(=O)C2=CC=C(C(=O)[O-])C=C2F)CCCC1)C1=CC=CC=C1	REAL300004569113	0	53	0.0	-77.41	405.26	10.32	-67.09
CC([NH2+]C1(CNC(=O)C2=CN=C(C(=O)[O-])C=N2)CCCC1)C1=CC=CC=C1	REAL300004569114	0	51	0.0	-67.53	392.65	6.77	-60.76
CC([NH2+]C1(CNC(=O)[C@H]2CC[C@H](C(=O)[O-])CC2)CCCC1)C1=CC=CC=C1	REAL300004569115	0	59	0.0	-75.38	425.75	10.35	-65.03
CC([NH2+]C1(CNC(=O)C2CCC(C(=O)[O-])CC2)CCCC1)C1=CC=CC=C1	REAL300004569116	0	59	0.0	-76.54	427.05	10.37	-66.17
CC([NH2+]C1(CNC(=O)CC2=CC=C(C(=O)[O-])C=C2)CCCC1)C1=CC=CC=C1	REAL300004569117	0	56	0.0	-89.03	425.60	10.82	-78.21
CC([NH2+]C1(CNC(=O)CN2C=C(C(=O)[O-])N=N2)CCCC1)C1=CC=CC=C1	REAL300004569118	0	52	0.0	-90.24	402.75	6.79	-83.45
CC1=NC(C(=O)NCC2([NH2+]C(C)C3=CC=CC=C3)CCCC2)=CC=C1C(=O)[O-]	REAL300004569119	0	55	0.0	-64.69	414.27	9.04	-55.65
CC([NH2+]C1(CNC(=O)C2=CC=C(C(=O)[O-])C=C2)CCCC1)C1=CC=CC=C1	REAL300004569120	0	53	0.0	-77.09	400.93	10.13	-66.96
CC([NH2+]C1(CNC(=O)[C@H]2CC[C@@H](C(=O)[O-])C2)CCCC1)C1=CC=CC=C1	REAL300004569121	0	56	0.0	-82.36	409.24	9.68	-72.68
CC([NH2+]C1(CNC(=O)C2=CC=CC(CC(=O)[O-])=C2)CCCC1)C1=CC=CC=C1	REAL300004569122	0	56	0.0	-80.11	423.12	10.89	-69.22
CC([NH2+]C1(CNC(=O)C2=C(CC(=O)[O-])OC=C2)CCCC1)C1=CC=CC=C1	REAL300004569123	0	53	0.0	-76.92	403.38	9.04	-67.88
CC1=COC(CC(=O)[O-])=C1C(=O)NCC1([NH2+]C(C)C2=CC=CC=C2)CCCC1	REAL300004569124	0	56	0.0	-46.79	423.91	9.44	-37.35
CC([NH2+]C1(CNC(=O)C2=CC(C(=O)[O-])=CC=N2)CCCC1)C1=CC=CC=C1	REAL300004569125	0	52	0.0	-72.75	398.53	8.42	-64.33
CC([NH2+]C1(CNC(=O)C23CC(C(=O)[O-])(C2)C3)CCCC1)C1=CC=CC=C1	REAL300004569126	0	54	0.0	-73.84	404.03	9.70	-64.14
CC([NH2+]C1(CNC(=O)C2(C(=O)[O-])CCC2)CCCC1)C1=CC=CC=C1	REAL300004569127	0	53	0.0	-51.71	387.49	9.13	-42.58
CC([NH2+]C1(CNC(=O)C(C)(C)C(=O)[O-])CCCC1)C1=CC=CC=C1	REAL300004569128	0	52	0.0	-76.75	380.69	9.40	-67.35
CC([NH2+]C1(CNC(=O)CC2CCC(C(=O)[O-])CC2)CCCC1)C1=CC=CC=C1	REAL300004569129	0	62	0.0	-71.01	437.40	10.81	-60.20
CC([NH2+]C1(CNC(=O)C23CCC(C(=O)[O-])(CC2)C3)CCCC1)C1=CC=CC=C1	REAL300004569130	0	60	0.0	-85.83	435.00	10.52	-75.31
CC([NH2+]C1(CNC(=O)C23CCC(C(=O)[O-])(CC2)CC3)CCCC1)C1=CC=CC=C1	REAL300004569131	0	63	0.0	-79.37	444.50	11.02	-68.35
CC([NH2+]C1(CNC(=O)CC(C)(C)CC(=O)[O-])CCCC1)C1=CC=CC=C1	REAL300004569132	0	58	0.0	-74.90	410.09	9.57	-65.33
CC([NH2+]C1(CNC(=O)CCCC(=O)[O-])CCCC1)C1=CC=CC=C1	REAL300004569133	0	52	0.0	-77.60	387.74	8.74	-68.86
CC(CC(=O)[O-])CC(=O)NCC1([NH2+]C(C)C2=CC=CC=C2)CCCC1	REAL300004569134	0	55	0.0	-76.91	400.35	9.19	-67.72
CC([NH2+]C1(CNC(=O)C2=NOC(C(=O)[O-])=C2)CCCC1)C1=CC=CC=C1	REAL300004569135	0	49	0.0	-62.97	381.80	7.69	-55.28
CC([NH2+]C1(CNC(=O)C2(C(=O)[O-])CCCC2)CCCC1)C1=CC=CC=C1	REAL300004569136	0	56	0.0	-55.35	405.15	9.79	-45.56
CC1=C(C(=O)NCC2([NH2+]C(C)C3=CC=CC=C3)CCCC2)C=C(C(=O)[O-])O1	REAL300004569137	0	53	0.0	-66.46	404.07	9.27	-57.19
CC1=C(C(=O)[O-])OC(C(=O)NCC2([NH2+]C(C)C3=CC=CC=C3)CCCC2)=C1	REAL300004569138	0	53	0.0	-60.47	405.29	9.11	-51.36
CC([NH2+]C1(CNC(=O)CN2C=C(C(=O)[O-])C=N2)CCCC1)C1=CC=CC=C1	REAL300004569139	0	53	0.0	-85.75	407.68	8.28	-77.47
CC([NH2+]C1(CNC(=O)C2=CC=C(C=CC(=O)[O-])O2)CCCC1)C1=CC=CC=C1	REAL300004569140	0	54	0.0	-65.29	420.49	9.71	-55.58
CC([NH2+]C1(CNC(=O)C2(C(=O)[O-])CC3(CCC3)C2)CCCC1)C1=CC=CC=C1	REAL300004569141	0	60	0.0	-51.16	431.84	10.83	-40.33
CC([NH2+]C1(CNC(=O)C2=CC=C(OCC(=O)[O-])C=C2)CCCC1)C1=CC=CC=C1	REAL300004569142	0	57	0.0	-77.27	431.94	10.40	-66.87
CC([NH2+]C1(CNC(=O)CCSCC(=O)[O-])CCCC1)C1=CC=CC=C1	REAL300004569143	0	53	0.0	-73.66	410.77	9.33	-64.33
CC([NH2+]C1(CNC(=O)C2=CC=C(C(=O)[O-])C=N2)CCCC1)C1=CC=CC=C1	REAL300004569144	0	52	0.0	-64.50	398.34	8.40	-56.10
CC([NH2+]C1(CNC(=O)COCC(=O)[O-])CCCC1)C1=CC=CC=C1	REAL300004569145	0	50	0.0	-79.27	379.87	7.99	-71.28
CC([NH2+]C1(CNC(=O)C2=CC(C(=O)[O-])=NN2C)CCCC1)C1=CC=CC=C1	REAL300004569146	0	53	0.0	-72.51	402.89	7.79	-64.72
CC([NH2+]C1(CNC(=O)[C@H]2C[C@@H](C)[C@H](C(=O)[O-])O2)CCCC1)C1=CC=CC=C1	REAL300004569147	0	57	0.0	-81.20	422.02	9.79	-71.41
CC([NH2+]C1(CNC(=O)C(C)(C)CCC(=O)[O-])CCCC1)C1=CC=CC=C1	REAL300004569148	0	58	0.0	-80.38	418.90	9.69	-70.69
CC([NH2+]C1(CNC(=O)C2=CC=C(CC(=O)[O-])C=C2)CCCC1)C1=CC=CC=C1	REAL300004569149	0	56	0.0	-73.50	423.12	10.90	-62.60
CC([NH2+]C1(CNC(=O)C2=CC=C(C=CC(=O)[O-])C=C2)CCCC1)C1=CC=CC=C1	REAL300004569150	0	57	0.0	-79.18	433.01	11.41	-67.77
CC([NH2+]C1(CNC(=O)C=CC2=CC(C(=O)[O-])=CO2)CCCC1)C1=CC=CC=C1	REAL300004569151	0	54	0.0	-77.31	420.01	9.57	-67.74
CC([NH2+]C1(CNC(=O)C2=CC=CC=C2CCC(=O)[O-])CCCC1)C1=CC=CC=C1	REAL300004569152	0	59	0.0	-82.08	435.57	11.62	-70.46
CC([NH2+]C1(CNC(=O)C=CC2=CC=C(C(=O)[O-])O2)CCCC1)C1=CC=CC=C1	REAL300004569153	0	54	0.0	-71.09	421.54	9.94	-61.15
CC([NH2+]C1(CNC(=O)[C@H]2CC[C@@H](C(=O)[O-])C2)CCCC1)C1=CC=CC=C1	REAL300004569154	0	56	0.0	-82.36	409.24	9.68	-72.68
CC1=CC=C(C(=O)NCC2([NH2+]C(C)C3=CC=CC=C3)CCCC2)C=C1C(=O)[O-]	REAL300004569155	0	56	0.0	-88.30	420.20	10.73	-77.57
CC([NH2+]C1(CNC(=O)C2=CN=CC(C(=O)[O-])=C2)CCCC1)C1=CC=CC=C1	REAL300004569156	0	52	0.0	-79.05	396.10	8.34	-70.71
CC1=NC=C(C(=O)[O-])C=C1C(=O)NCC1([NH2+]C(C)C2=CC=CC=C2)CCCC1	REAL300004569157	0	55	0.0	-59.90	412.40	9.00	-50.90
CC([NH2+]C1(CNC(=O)CN2C=CC(C(=O)[O-])=N2)CCCC1)C1=CC=CC=C1	REAL300004569158	0	53	0.0	-96.83	407.01	8.31	-88.52
CC([NH2+]C1(CNC(=O)CCCN2C=CC(C(=O)[O-])=N2)CCCC1)C1=CC=CC=C1	REAL300004569159	0	59	0.0	-96.56	450.62	9.68	-86.88
CC([NH2+]C1(CNC(=O)[C@H]2CC[C@H]2C(=O)[O-])CCCC1)C1=CC=CC=C1	REAL300004569160	0	53	0.0	-76.21	380.25	10.08	-66.13
CC([NH2+]C1(CNC(=O)[C@H]2CC[C@@H](CCC(=O)[O-])O2)CCCC1)C1=CC=CC=C1	REAL300004569161	0	60	0.0	-82.14	437.27	9.97	-72.17
CC([NH2+]C1(CNC(=O)CC[C@@H]2C[C@H](C(=O)[O-])CO2)CCCC1)C1=CC=CC=C1	REAL300004569162	0	60	0.0	-75.23	435.68	8.79	-66.44
CC([NH2+]C1(CNC(=O)[C@H]2CC[C@H]2C(=O)[O-])CCCC1)C1=CC=CC=C1	REAL300004569163	0	53	0.0	-76.21	380.25	10.08	-66.13
CC([NH2+]C1(CNC(=O)[C@H]2C[C@H]2C(=O)[O-])CCCC1)C1=CC=CC=C1	REAL300004569164	0	50	0.0	-78.46	370.51	9.71	-68.75
CC1=C(C(=O)NCC2([NH2+]C(C)C3=CC=CC=C3)CCCC2)OC(C(=O)[O-])=C1	REAL300004569165	0	53	0.0	-60.60	405.17	9.21	-51.39
CC([NH2+]C1(CNC(=O)[C@@H]2C3C=CC(CC3)[C@@H]2C(=O)[O-])CCCC1)C1=CC=CC=C1	REAL300004569166	0	61	0.0	-59.82	424.48	11.07	-48.75
CCC(C(=O)[O-])C(=O)NCC1([NH2+]C(C)C2=CC=CC=C2)CCCC1	REAL300004569167	0	52	0.0	-53.93	386.21	8.58	-45.35
CC(C)C(C(=O)[O-])C(=O)NCC1([NH2+]C(C)C2=CC=CC=C2)CCCC1	REAL300004569168	0	55	0.0	-54.89	401.80	9.13	-45.76
CC([NH2+]C1(CNC(=O)[C@H]2CCCC[C@H]2C(=O)[O-])CCCC1)C1=CC=CC=C1	REAL300004569169	0	59	0.0	-70.47	406.99	10.77	-59.70
CC([NH2+]C1(CNC(=O)CN2CCCC(C(=O)[O-])C2)CCCC1)C1=CC=CC=C1	REAL300004569170	1	61	0.0	-73.50	440.12	8.18	-65.32
CC([NH2+]C1(CNC(=O)[C@@H]2C[C@H]2C(=O)[O-])CCCC1)C1=CC=CC=C1	REAL300004569171	0	50	0.0	-69.17	369.84	8.54	-60.63
CC([NH2+]C1(CNC(=O)C2CC3(CC3C(=O)[O-])C2)CCCC1)C1=CC=CC=C1	REAL300004569172	0	57	0.0	-65.96	423.32	10.48	-55.48
CC([NH2+]C1(CNC(=O)[C@H]2C[C@@H](C(=O)[O-])C2)CCCC1)C1=CC=CC=C1	REAL300004569173	0	53	0.0	-78.14	391.47	9.26	-68.88
CC(C)[C@@]1(C(=O)[O-])C[C@@H]1C(=O)NCC1([NH2+]C(C)C2=CC=CC=C2)CCCC1	REAL300004569174	0	59	0.0	-73.41	426.74	10.55	-62.86
CC1=CC=C(C(=O)[O-])C=C1C(=O)NCC1([NH2+]C(C)C2=CC=CC=C2)CCCC1	REAL300004569175	0	56	0.0	-60.03	416.99	10.83	-49.20
CC([NH2+]C1(CNC(=O)C2CC(C)(C(=O)[O-])C2)CCCC1)C1=CC=CC=C1	REAL300004569176	0	56	0.0	-66.38	410.06	9.54	-56.84
CC([NH2+]C1(CNC(=O)C2=C(C(=O)[O-])SC=C2)CCCC1)C1=CC=CC=C1	REAL300004569177	0	50	0.0	-76.53	390.31	9.98	-66.55
CC([NH2+]C1(CNC(=O)C2=CC(C(=O)[O-])=NN2)CCCC1)C1=CC=CC=C1	REAL300004569178	0	50	0.0	-81.41	384.80	6.56	-74.85
CC1=C(C(=O)[O-])C=NC=C1C(=O)NCC1([NH2+]C(C)C2=CC=CC=C2)CCCC1	REAL300004569179	0	55	0.0	-77.50	406.57	8.92	-68.58
CCCC(C(=O)[O-])C(=O)NCC1([NH2+]C(C)C2=CC=CC=C2)CCCC1	REAL300004569180	0	55	0.0	-51.94	400.84	9.56	-42.38
CC1=CC(C(=O)[O-])=CC=C1C(=O)NCC1([NH2+]C(C)C2=CC=CC=C2)CCCC1	REAL300004569181	0	56	0.0	-77.33	416.98	10.82	-66.51
CC([NH2+]C1(CNC(=O)C2CC3(CC(C(=O)[O-])C3)C2)CCCC1)C1=CC=CC=C1	REAL300004569182	0	60	0.0	-78.08	434.35	10.82	-67.26
COC1=CC(C(=O)[O-])=NC(C(=O)NCC2([NH2+]C(C)C3=CC=CC=C3)CCCC2)=C1	REAL300004569183	0	56	0.0	-54.84	428.78	7.73	-47.11
CC([NH2+]C1(CNC(=O)C2=CC=C(C(=O)[O-])N2C)CCCC1)C1=CC=CC=C1	REAL300004569184	0	54	0.0	-66.68	400.63	9.64	-57.04
CC([NH2+]C1(CNC(=O)C2(C(=O)[O-])CC=CC2)CCCC1)C1=CC=CC=C1	REAL300004569185	0	54	0.0	-53.07	398.04	9.63	-43.44
CC([NH2+]C1(CNC(=O)C2=CC=C(CCC(=O)[O-])C=C2)CCCC1)C1=CC=CC=C1	REAL300004569186	0	59	0.0	-76.79	444.52	11.71	-65.08
CC1=NNC(C(=O)NCC2([NH2+]C(C)C3=CC=CC=C3)CCCC2)=C1C(=O)[O-]	REAL300004569187	0	53	0.0	-77.44	396.49	7.96	-69.48
CC([NH2+]C1(CNC(=O)CC2(CC(=O)[O-])CC2)CCCC1)C1=CC=CC=C1	REAL300004569188	0	56	0.0	-67.03	412.87	9.99	-57.04
CC([NH2+]C1(CNC(=O)C2=CSC(C(=O)[O-])=N2)CCCC1)C1=CC=CC=C1	REAL300004569189	0	49	0.0	-55.04	389.34	7.51	-47.53
COC(C(=O)[O-])C(=O)NCC1([NH2+]C(C)C2=CC=CC=C2)CCCC1	REAL300004569190	0	50	0.0	-53.74	376.98	7.85	-45.89
CC([NH2+]C1(CNC(=O)[C@@]2(C)C[C@H]2C(=O)[O-])CCCC1)C1=CC=CC=C1	REAL300004569191	0	53	0.0	-77.10	387.64	9.54	-67.56
CC1=C(C(=O)NCC2([NH2+]C(C)C3=CC=CC=C3)CCCC2)C=C(C(=O)[O-])S1	REAL300004569192	0	53	0.0	-62.24	410.20	9.96	-52.28
CC1=C(C(=O)[O-])C=CC(F)=C1C(=O)NCC1([NH2+]C(C)C2=CC=CC=C2)CCCC1	REAL300004569193	0	56	0.0	-67.49	428.23	10.52	-56.97
CC([NH2+]C1(CNC(=O)CCC2=CC=CN=C2C(=O)[O-])CCCC1)C1=CC=CC=C1	REAL300004569194	0	58	0.0	-76.00	434.61	9.60	-66.40
CC([NH2+]C1(CNC(=O)C23CC(C(=O)[O-])(C2)CO3)CCCC1)C1=CC=CC=C1	REAL300004569195	0	55	0.0	-68.12	410.79	7.71	-60.41
CC(C(=O)[O-])C(=O)NCC1([NH2+]C(C)C2=CC=CC=C2)CCCC1	REAL300004569196	0	49	0.0	-74.86	363.58	8.77	-66.09
CC([NH2+]C1(CNC(=O)/C=C/C2=CC=C(C(=O)[O-])C=C2)CCCC1)C1=CC=CC=C1	REAL300004569197	0	57	0.0	-81.60	435.46	11.32	-70.28
CC([NH2+]C1(CNC(=O)C2(C(=O)[O-])CC2C)CCCC1)C1=CC=CC=C1	REAL300004569198	0	53	0.0	-44.22	387.41	9.41	-34.81
CC([NH2+]C1(CNC(=O)C2(C(=O)[O-])CC3(CCC3)C2)CCCC1)C1=CC=CC=C1	REAL300004569199	0	60	0.0	-51.16	431.84	10.83	-40.33
CC([NH2+]C1(CNC(=O)C2=C(C(=O)[O-])C=NN2C)CCCC1)C1=CC=CC=C1	REAL300004569200	0	53	0.0	-72.13	406.90	7.55	-64.58
CC([NH2+]C1(CNC(=O)C2=CC3=C(N2)C(C(=O)[O-])=CO3)CCCC1)C1=CC=CC=C1	REAL300004569201	0	54	0.0	-66.17	416.46	8.39	-57.78
CC1=C(C(=O)[O-])C=CC=C1C(=O)NCC1([NH2+]C(C)C2=CC=CC=C2)CCCC1	REAL300004569202	0	56	0.0	-84.72	411.24	10.72	-74.00
CC([NH2+]C1(CNC(=O)C=CC2=CC=C(C(=O)[O-])N=C2)CCCC1)C1=CC=CC=C1	REAL300004569203	0	56	0.0	-82.66	431.23	9.55	-73.11
C=C1CCC1(C(=O)[O-])C(=O)NCC1([NH2+]C(C)C2=CC=CC=C2)CCCC1	REAL300004569204	0	54	0.0	-48.40	401.13	9.60	-38.80
CC([NH2+]C1(CNC(=O)C2=CC(C(=O)[O-])=CS2)CCCC1)C1=CC=CC=C1	REAL300004569205	0	50	0.0	-80.54	394.15	9.14	-71.40
CC([NH2+]C1(CNC(=O)[C@@H]2[C@H]3CC[C@H](O3)[C@@H]2C(=O)[O-])CCCC1)C1=CC=CC=C1	REAL300004569206	0	58	0.0	-67.79	421.53	8.36	-59.43
CC(C)[C@]1(C(=O)NCC2([NH2+]C(C)C3=CC=CC=C3)CCCC2)C[C@H]1C(=O)[O-]	REAL300004569207	0	59	0.0	-50.45	423.41	10.66	-39.79
CC1=CC(C(=O)[O-])=CC=C1CC(=O)NCC1([NH2+]C(C)C2=CC=CC=C2)CCCC1	REAL300004569208	0	59	0.0	-90.87	442.30	11.28	-79.59
CC([NH2+]C1(CNC(=O)CC2=CC(C(=O)[O-])=CS2)CCCC1)C1=CC=CC=C1	REAL300004569209	0	53	0.0	-84.41	417.15	9.95	-74.46
CC([NH2+]C1(CNC(=O)CC2=CC=C(C(=O)[O-])C(F)=C2)CCCC1)C1=CC=CC=C1	REAL300004569210	0	56	0.0	-92.13	430.15	10.85	-81.28
CC([NH2+]C1(CNC(=O)[C@H]2[C@@H](C(=O)[O-])C2(C)C)CCCC1)C1=CC=CC=C1	REAL300004569211	0	56	0.0	-67.70	400.25	9.53	-58.17
CC([NH2+]C1(CNC(=O)C23CCC(C(=O)[O-])(CC2)CC3)CCCC1)C1=CC=CC=C1	REAL300004569212	0	63	0.0	-79.37	444.50	11.02	-68.35
CC1(C)CC2=CC=CC(NC(=O)C[N@@H+]3CCCC(C(=O)[O-])C3)=C2O1	REAL300004569297	1	48	0.0	-46.18	360.98	8.11	-38.07
CC1(C)CC2=CC=CC(NC(=O)C[N@H+]3CCCC(C(=O)[O-])C3)=C2O1	REAL300004569297	1	48	0.0	-46.77	361.27	8.53	-38.24
CC1C[N@H+](CC2=CC=CC=C2)CCN1C(=O)C1=CC=C(C(=O)[O-])C=C1	REAL300004569370	1	47	0.0	-78.20	359.88	10.92	-67.28
CC1C[N@@H+](CC2=CC=CC=C2)CCN1C(=O)C1=CC=C(C(=O)[O-])C=C1	REAL300004569370	1	47	0.0	-77.92	360.59	10.92	-67.00
CC1C[N@H+](CC2=CC=CC=C2)CCN1C(=O)C1=CC=CC(OCC(=O)[O-])=C1	REAL300004569371	1	51	0.0	-79.71	395.82	11.43	-68.28
CC1C[N@@H+](CC2=CC=CC=C2)CCN1C(=O)C1=CC=CC(OCC(=O)[O-])=C1	REAL300004569371	1	51	0.0	-81.45	394.78	11.43	-70.02
CC1C[N@H+](CC2=CC=CC=C2)CCN1C(=O)C1=CC=CC(C(=O)[O-])=C1	REAL300004569372	1	47	0.0	-87.23	359.88	10.91	-76.32
CC1C[N@@H+](CC2=CC=CC=C2)CCN1C(=O)C1=CC=CC(C(=O)[O-])=C1	REAL300004569372	1	47	0.0	-81.42	364.72	11.16	-70.26
CC1C[N@H+](CC2=CC=CC=C2)CCN1C(=O)C1=CC=CC(C(=O)[O-])=N1	REAL300004569374	1	46	0.0	-58.93	359.52	10.22	-48.71
CC1C[N@@H+](CC2=CC=CC=C2)CCN1C(=O)C1=CC=CC(C(=O)[O-])=N1	REAL300004569374	1	46	0.0	-56.84	358.44	9.95	-46.89
CC1C[N@H+](CC2=CC=CC=C2)CCN1C(=O)CCC1=CC=C(C(=O)[O-])C=C1	REAL300004569375	1	53	0.0	-82.18	410.60	13.00	-69.18
CC1C[N@@H+](CC2=CC=CC=C2)CCN1C(=O)CCC1=CC=C(C(=O)[O-])C=C1	REAL300004569375	1	53	0.0	-82.18	410.61	13.01	-69.17
CC1C[N@H+](CC2=CC=CC=C2)CCN1C(=O)C1=CC=NC(C(=O)[O-])=C1	REAL300004569376	1	46	0.0	-89.97	355.84	9.15	-80.82
CC1C[N@@H+](CC2=CC=CC=C2)CCN1C(=O)C1=CC=NC(C(=O)[O-])=C1	REAL300004569376	1	46	0.0	-72.35	360.35	9.40	-62.95
CC1C[N@H+](CC2=CC=CC=C2)CCN1C(=O)C=CC1=CC=C(C(=O)[O-])C=C1	REAL300004569377	1	51	0.0	-82.71	396.22	12.51	-70.20
CC1C[N@@H+](CC2=CC=CC=C2)CCN1C(=O)C=CC1=CC=C(C(=O)[O-])C=C1	REAL300004569377	1	51	0.0	-82.67	397.95	12.68	-69.99
CC1C[N@H+](CC2=CC=CC=C2)CCN1C(=O)C1=CC(C(=O)[O-])=CC([N+](=O)[O-])=C1	REAL300004569378	1	49	0.0	-65.08	390.56	11.76	-53.32
CC1C[N@@H+](CC2=CC=CC=C2)CCN1C(=O)C1=CC(C(=O)[O-])=CC([N+](=O)[O-])=C1	REAL300004569378	1	49	0.0	-66.61	392.90	11.85	-54.76
CC1C[N@H+](CC2=CC=CC=C2)CCN1C(=O)C1=CC(C(=O)[O-])=CC([N+](=O)[O-])=C1	REAL300004569379	1	49	0.0	-65.08	390.56	11.76	-53.32
CC1C[N@@H+](CC2=CC=CC=C2)CCN1C(=O)C1=CC(C(=O)[O-])=CC([N+](=O)[O-])=C1	REAL300004569379	1	49	0.0	-66.61	392.90	11.85	-54.76
CC1C[N@H+](CC2=CC=CC=C2)CCN1C(=O)C1=CC=C(C(=O)[O-])O1	REAL300004569380	1	44	0.0	-65.10	346.19	9.73	-55.37
CC1C[N@@H+](CC2=CC=CC=C2)CCN1C(=O)C1=CC=C(C(=O)[O-])O1	REAL300004569380	1	44	0.0	-64.40	348.10	9.91	-54.49
CC1C[N@H+](CC2=CC=CC=C2)CCN1C(=O)CCC1=CC=CC=C1C(=O)[O-]	REAL300004569381	1	53	0.0	-67.22	399.78	12.56	-54.66
CC1C[N@@H+](CC2=CC=CC=C2)CCN1C(=O)CCC1=CC=CC=C1C(=O)[O-]	REAL300004569381	1	53	0.0	-68.38	400.35	12.59	-55.79
CC1=CC(C(=O)N2CC[N@@H+](CC3=CC=CC=C3)CC2C)=CC(C)=C1OCC(=O)[O-]	REAL300004569382	1	57	0.0	-80.62	435.60	12.73	-67.89
CC1=CC(C(=O)N2CC[N@H+](CC3=CC=CC=C3)CC2C)=CC(C)=C1OCC(=O)[O-]	REAL300004569382	1	57	0.0	-79.25	438.94	12.97	-66.28
CC1C[N@H+](CC2=CC=CC=C2)CCN1C(=O)CC1=CC=CC(C(=O)[O-])=C1	REAL300004569383	1	50	0.0	-85.30	387.45	12.00	-73.30
CC1C[N@@H+](CC2=CC=CC=C2)CCN1C(=O)CC1=CC=CC(C(=O)[O-])=C1	REAL300004569383	1	50	0.0	-89.79	387.51	11.97	-77.82
CC1C[N@H+](CC2=CC=CC=C2)CCN1C(=O)C1CCCC(C(=O)[O-])C1	REAL300004569384	1	53	0.0	-67.47	389.81	11.56	-55.91
CC1C[N@@H+](CC2=CC=CC=C2)CCN1C(=O)C1CCCC(C(=O)[O-])C1	REAL300004569384	1	53	0.0	-87.36	380.40	11.34	-76.02
CC1C[N@H+](CC2=CC=CC=C2)CCN1C(=O)C1=CC=C(C(=O)[O-])N=C1	REAL300004569385	1	46	0.0	-80.31	359.36	9.35	-70.96
CC1C[N@@H+](CC2=CC=CC=C2)CCN1C(=O)C1=CC=C(C(=O)[O-])N=C1	REAL300004569385	1	46	0.0	-78.49	355.89	9.03	-69.46
CC1C[N@H+](CC2=CC=CC=C2)CCN1C(=O)C1=CC=C(C(=O)[O-])C=N1	REAL300004569386	1	46	0.0	-66.70	357.09	10.08	-56.62
CC1C[N@@H+](CC2=CC=CC=C2)CCN1C(=O)C1=CC=C(C(=O)[O-])C=N1	REAL300004569386	1	46	0.0	-65.70	358.86	10.24	-55.46
CC1C[N@H+](CC2=CC=CC=C2)CCN1C(=O)CC(C)(C)CC(=O)[O-]	REAL300004569387	1	52	0.0	-76.67	371.83	10.77	-65.90
CC1C[N@@H+](CC2=CC=CC=C2)CCN1C(=O)CC(C)(C)CC(=O)[O-]	REAL300004569387	1	52	0.0	-76.50	373.70	10.95	-65.55
CC1C[N@H+](CC2=CC=CC=C2)CCN1C(=O)C1=CC=C(C(=O)[O-])C=C1F	REAL300004569388	1	47	0.0	-77.74	365.77	10.97	-66.77
CC1C[N@@H+](CC2=CC=CC=C2)CCN1C(=O)C1=CC=C(C(=O)[O-])C=C1F	REAL300004569388	1	47	0.0	-80.12	365.13	10.95	-69.17
CC1C[N@H+](CC2=CC=CC=C2)CCN1C(=O)C1=CN=C(C(=O)[O-])C=N1	REAL300004569389	1	45	0.0	-69.03	354.38	8.37	-60.66
CC1C[N@@H+](CC2=CC=CC=C2)CCN1C(=O)C1=CN=C(C(=O)[O-])C=N1	REAL300004569389	1	45	0.0	-69.02	354.38	8.39	-60.63
CC1C[N@H+](CC2=CC=CC=C2)CCN1C(=O)[C@H]1CC[C@H](C(=O)[O-])CC1	REAL300004569390	1	53	0.0	-77.49	390.59	11.60	-65.89
CC1C[N@@H+](CC2=CC=CC=C2)CCN1C(=O)[C@H]1CC[C@H](C(=O)[O-])CC1	REAL300004569390	1	53	0.0	-76.55	389.25	11.58	-64.97
CC1C[N@H+](CC2=CC=CC=C2)CCN1C(=O)C1CCC(C(=O)[O-])CC1	REAL300004569391	1	53	0.0	-79.89	376.98	11.11	-68.78
CC1C[N@@H+](CC2=CC=CC=C2)CCN1C(=O)C1CCC(C(=O)[O-])CC1	REAL300004569391	1	53	0.0	-84.00	377.20	11.09	-72.91
CC1C[N@H+](CC2=CC=CC=C2)CCN1C(=O)CC1=CC=C(C(=O)[O-])C=C1	REAL300004569392	1	50	0.0	-90.63	387.34	12.02	-78.61
CC1C[N@@H+](CC2=CC=CC=C2)CCN1C(=O)CC1=CC=C(C(=O)[O-])C=C1	REAL300004569392	1	50	0.0	-90.66	387.35	12.01	-78.65
CC1C[N@H+](CC2=CC=CC=C2)CCN1C(=O)CN1C=C(C(=O)[O-])N=N1	REAL300004569393	1	46	0.0	-92.61	364.55	7.91	-84.70
CC1C[N@@H+](CC2=CC=CC=C2)CCN1C(=O)CN1C=C(C(=O)[O-])N=N1	REAL300004569393	1	46	0.0	-91.33	366.37	8.13	-83.20
CC1=NC(C(=O)N2CC[N@@H+](CC3=CC=CC=C3)CC2C)=CC=C1C(=O)[O-]	REAL300004569394	1	49	0.0	-66.64	375.19	10.71	-55.93
CC1=NC(C(=O)N2CC[N@H+](CC3=CC=CC=C3)CC2C)=CC=C1C(=O)[O-]	REAL300004569394	1	49	0.0	-65.99	375.50	10.66	-55.33
CC1C[N@H+](CC2=CC=CC=C2)CCN1C(=O)C1=CC=C(C(=O)[O-])C=C1	REAL300004569395	1	47	0.0	-78.20	359.88	10.92	-67.28
CC1C[N@@H+](CC2=CC=CC=C2)CCN1C(=O)C1=CC=C(C(=O)[O-])C=C1	REAL300004569395	1	47	0.0	-77.92	360.59	10.92	-67.00
CC1C[N@H+](CC2=CC=CC=C2)CCN1C(=O)[C@H]1CC[C@@H](C(=O)[O-])C1	REAL300004569396	1	50	0.0	-85.20	369.46	10.90	-74.30
CC1C[N@@H+](CC2=CC=CC=C2)CCN1C(=O)[C@H]1CC[C@@H](C(=O)[O-])C1	REAL300004569396	1	50	0.0	-84.41	366.78	10.72	-73.69
CC1C[N@H+](CC2=CC=CC=C2)CCN1C(=O)C1=CC=CC(CC(=O)[O-])=C1	REAL300004569397	1	50	0.0	-79.70	386.91	11.93	-67.77
CC1C[N@@H+](CC2=CC=CC=C2)CCN1C(=O)C1=CC=CC(CC(=O)[O-])=C1	REAL300004569397	1	50	0.0	-79.84	386.77	11.93	-67.91
CC1C[N@H+](CC2=CC=CC=C2)CCN1C(=O)C1=C(CC(=O)[O-])OC=C1	REAL300004569398	1	47	0.0	-64.78	366.70	10.22	-54.56
CC1C[N@@H+](CC2=CC=CC=C2)CCN1C(=O)C1=C(CC(=O)[O-])OC=C1	REAL300004569398	1	47	0.0	-78.89	361.72	9.97	-68.92
CC1=COC(CC(=O)[O-])=C1C(=O)N1CC[N@@H+](CC2=CC=CC=C2)CC1C	REAL300004569399	1	50	0.0	-81.02	394.37	11.01	-70.01
CC1=COC(CC(=O)[O-])=C1C(=O)N1CC[N@H+](CC2=CC=CC=C2)CC1C	REAL300004569399	1	50	0.0	-74.60	394.29	11.04	-63.56
CC1C[N@H+](CC2=CC=CC=C2)CCN1C(=O)C1=CC(C(=O)[O-])=CC=N1	REAL300004569400	1	46	0.0	-74.84	359.12	10.25	-64.59
CC1C[N@@H+](CC2=CC=CC=C2)CCN1C(=O)C1=CC(C(=O)[O-])=CC=N1	REAL300004569400	1	46	0.0	-75.56	357.39	10.11	-65.45
CC1C[N@H+](CC2=CC=CC=C2)CCN1C(=O)CC1CCC(C(=O)[O-])CC1	REAL300004569401	1	56	0.0	-84.48	409.32	12.45	-72.03
CC1C[N@@H+](CC2=CC=CC=C2)CCN1C(=O)CC1CCC(C(=O)[O-])CC1	REAL300004569401	1	56	0.0	-84.65	407.60	12.26	-72.39
CC1C[N@H+](CC2=CC=CC=C2)CCN1C(=O)CC(C)(C)CC(=O)[O-]	REAL300004569402	1	52	0.0	-76.67	371.83	10.77	-65.90
CC1C[N@@H+](CC2=CC=CC=C2)CCN1C(=O)CC(C)(C)CC(=O)[O-]	REAL300004569402	1	52	0.0	-76.50	373.70	10.95	-65.55
CC1C[N@H+](CC2=CC=CC=C2)CCN1C(=O)CCCC(=O)[O-]	REAL300004569403	1	46	0.0	-79.62	351.29	10.12	-69.50
CC1C[N@@H+](CC2=CC=CC=C2)CCN1C(=O)CCCC(=O)[O-]	REAL300004569403	1	46	0.0	-80.00	349.54	9.91	-70.09
CC(CC(=O)[O-])CC(=O)N1CC[N@H+](CC2=CC=CC=C2)CC1C	REAL300004569404	1	49	0.0	-78.81	362.09	10.39	-68.42
CC(CC(=O)[O-])CC(=O)N1CC[N@@H+](CC2=CC=CC=C2)CC1C	REAL300004569404	1	49	0.0	-78.26	362.08	10.39	-67.87
CC1C[N@H+](CC2=CC=CC=C2)CCN1C(=O)C1=CC=NC2=C(C(=O)[O-])C=NN21	REAL300004569405	1	49	0.0	-91.45	391.00	9.97	-81.48
CC1C[N@@H+](CC2=CC=CC=C2)CCN1C(=O)C1=CC=NC2=C(C(=O)[O-])C=NN21	REAL300004569405	1	49	0.0	-98.38	390.67	9.99	-88.39
CC1C[N@H+](CC2=CC=CC=C2)CCN1C(=O)C1=C(CC(=O)[O-])C2=CC=CC=C2N1	REAL300004569406	1	54	0.0	-72.29	415.69	12.35	-59.94
CC1C[N@@H+](CC2=CC=CC=C2)CCN1C(=O)C1=C(CC(=O)[O-])C2=CC=CC=C2N1	REAL300004569406	1	54	0.0	-87.13	414.55	12.16	-74.97
CC1C[N@H+](CC2=CC=CC=C2)CCN1C(=O)C1=NOC(C(=O)[O-])=C1	REAL300004569407	1	43	0.0	-65.62	342.22	9.32	-56.30
CC1C[N@@H+](CC2=CC=CC=C2)CCN1C(=O)C1=NOC(C(=O)[O-])=C1	REAL300004569407	1	43	0.0	-65.61	342.22	9.32	-56.29
CC1=C(C(=O)N2CC[N@@H+](CC3=CC=CC=C3)CC2C)C=C(C(=O)[O-])O1	REAL300004569408	1	47	0.0	-71.05	366.23	10.23	-60.82
CC1=C(C(=O)N2CC[N@H+](CC3=CC=CC=C3)CC2C)C=C(C(=O)[O-])O1	REAL300004569408	1	47	0.0	-70.72	368.09	10.41	-60.31
CC1=C(C(=O)[O-])OC(C(=O)N2CC[N@@H+](CC3=CC=CC=C3)CC2C)=C1	REAL300004569409	1	47	0.0	-65.01	364.06	10.30	-54.71
CC1=C(C(=O)[O-])OC(C(=O)N2CC[N@H+](CC3=CC=CC=C3)CC2C)=C1	REAL300004569409	1	47	0.0	-64.41	366.03	10.51	-53.90
CC1C[N@H+](CC2=CC=CC=C2)CCN1C(=O)CN1C=C(C(=O)[O-])C=N1	REAL300004569410	1	47	0.0	-87.93	369.44	9.40	-78.53
CC1C[N@@H+](CC2=CC=CC=C2)CCN1C(=O)CN1C=C(C(=O)[O-])C=N1	REAL300004569410	1	47	0.0	-87.94	369.55	9.41	-78.53
CC1C[N@H+](CC2=CC=CC=C2)CCN1C(=O)C1=CC=C(C=CC(=O)[O-])O1	REAL300004569411	1	48	0.0	-68.57	380.81	11.00	-57.57
CC1C[N@@H+](CC2=CC=CC=C2)CCN1C(=O)C1=CC=C(C=CC(=O)[O-])O1	REAL300004569411	1	48	0.0	-69.04	381.19	11.14	-57.90
CC1C[N@H+](CC2=CC=CC=C2)CCN1C(=O)C1=CC=C(OCC(=O)[O-])C=C1	REAL300004569412	1	51	0.0	-78.25	390.89	11.21	-67.04
CC1C[N@@H+](CC2=CC=CC=C2)CCN1C(=O)C1=CC=C(OCC(=O)[O-])C=C1	REAL300004569412	1	51	0.0	-77.87	391.60	11.22	-66.65
CC1C[N@H+](CC2=CC=CC=C2)CCN1C(=O)CCSCC(=O)[O-]	REAL300004569413	1	47	0.0	-74.74	374.31	10.70	-64.04
CC1C[N@@H+](CC2=CC=CC=C2)CCN1C(=O)CCSCC(=O)[O-]	REAL300004569413	1	47	0.0	-74.72	374.38	10.71	-64.01
CC1C[N@H+](CC2=CC=CC=C2)CCN1C(=O)C1=CC=C(C(=O)[O-])C=N1	REAL300004569414	1	46	0.0	-66.70	357.09	10.08	-56.62
CC1C[N@@H+](CC2=CC=CC=C2)CCN1C(=O)C1=CC=C(C(=O)[O-])C=N1	REAL300004569414	1	46	0.0	-65.70	358.86	10.24	-55.46
CC1C[N@H+](CC2=CC=CC=C2)CCN1C(=O)COCC(=O)[O-]	REAL300004569415	1	44	0.0	-81.97	341.61	9.06	-72.91
CC1C[N@@H+](CC2=CC=CC=C2)CCN1C(=O)COCC(=O)[O-]	REAL300004569415	1	44	0.0	-81.87	343.48	9.40	-72.47
CC1C[N@H+](CC2=CC=CC=C2)CCN1C(=O)C1=CC(C(=O)[O-])=NN1C	REAL300004569416	1	47	0.0	-75.85	362.02	8.71	-67.14
CC1C[N@@H+](CC2=CC=CC=C2)CCN1C(=O)C1=CC(C(=O)[O-])=NN1C	REAL300004569416	1	47	0.0	-74.36	361.96	8.68	-65.68
C[C@@H]1C[C@H](C(=O)N2CC[N@H+](CC3=CC=CC=C3)CC2C)O[C@H]1C(=O)[O-]	REAL300004569417	1	51	0.0	-86.50	383.61	10.90	-75.60
C[C@@H]1C[C@H](C(=O)N2CC[N@@H+](CC3=CC=CC=C3)CC2C)O[C@H]1C(=O)[O-]	REAL300004569417	1	51	0.0	-83.48	380.71	10.50	-72.98
CC1C[N@H+](CC2=CC=CC=C2)CCN1C(=O)C1=CC=C(CC(=O)[O-])C=C1	REAL300004569418	1	50	0.0	-72.20	382.05	11.70	-60.50
CC1C[N@@H+](CC2=CC=CC=C2)CCN1C(=O)C1=CC=C(CC(=O)[O-])C=C1	REAL300004569418	1	50	0.0	-76.71	382.76	11.70	-65.01
CC1C[N@H+](CC2=CC=CC=C2)CCN1C(=O)C1=CC=C(C=CC(=O)[O-])C=C1	REAL300004569419	1	51	0.0	-80.22	391.97	12.21	-68.01
CC1C[N@@H+](CC2=CC=CC=C2)CCN1C(=O)C1=CC=C(C=CC(=O)[O-])C=C1	REAL300004569419	1	51	0.0	-80.01	392.68	12.22	-67.79
CC1C[N@H+](CC2=CC=CC=C2)CCN1C(=O)C=CC1=CC(C(=O)[O-])=CO1	REAL300004569420	1	48	0.0	-78.81	380.75	10.77	-68.04
CC1C[N@@H+](CC2=CC=CC=C2)CCN1C(=O)C=CC1=CC(C(=O)[O-])=CO1	REAL300004569420	1	48	0.0	-78.63	382.47	10.95	-67.68
CC1C[N@H+](CC2=CC=CC=C2)CCN1C(=O)COCC1=C(C(=O)[O-])N=CO1	REAL300004569421	1	50	0.0	-84.38	397.25	7.26	-77.12
CC1C[N@@H+](CC2=CC=CC=C2)CCN1C(=O)COCC1=C(C(=O)[O-])N=CO1	REAL300004569421	1	50	0.0	-88.45	395.45	6.95	-81.50
CC1C[N@H+](CC2=CC=CC=C2)CCN1C(=O)C=CC1=CC=C(C(=O)[O-])O1	REAL300004569422	1	48	0.0	-72.93	382.30	11.12	-61.81
CC1C[N@@H+](CC2=CC=CC=C2)CCN1C(=O)C=CC1=CC=C(C(=O)[O-])O1	REAL300004569422	1	48	0.0	-72.23	384.03	11.30	-60.93
CC1C[N@H+](CC2=CC=CC=C2)CCN1C(=O)[C@H]1CC[C@@H](C(=O)[O-])C1	REAL300004569423	1	50	0.0	-85.20	369.46	10.90	-74.30
CC1C[N@@H+](CC2=CC=CC=C2)CCN1C(=O)[C@H]1CC[C@@H](C(=O)[O-])C1	REAL300004569423	1	50	0.0	-84.41	366.78	10.72	-73.69
CC1=CC=C(C(=O)N2CC[N@@H+](CC3=CC=CC=C3)CC2C)C=C1C(=O)[O-]	REAL300004569424	1	50	0.0	-86.43	375.90	11.45	-74.98
CC1=CC=C(C(=O)N2CC[N@H+](CC3=CC=CC=C3)CC2C)C=C1C(=O)[O-]	REAL300004569424	1	50	0.0	-90.26	377.89	11.63	-78.63
CC1C[N@H+](CC2=CC=CC=C2)CCN1C(=O)C1=CN=CC(C(=O)[O-])=C1	REAL300004569425	1	46	0.0	-79.71	355.00	9.03	-70.68
CC1C[N@@H+](CC2=CC=CC=C2)CCN1C(=O)C1=CN=CC(C(=O)[O-])=C1	REAL300004569425	1	46	0.0	-76.64	358.70	9.26	-67.38
CC1=NC=C(C(=O)[O-])C=C1C(=O)N1CC[N@@H+](CC2=CC=CC=C2)CC1C	REAL300004569426	1	49	0.0	-68.23	377.51	9.98	-58.25
CC1=NC=C(C(=O)[O-])C=C1C(=O)N1CC[N@H+](CC2=CC=CC=C2)CC1C	REAL300004569426	1	49	0.0	-68.24	379.65	9.99	-58.25
CC1C[N@H+](CC2=CC=CC=C2)CCN1C(=O)CN1C=CC(C(=O)[O-])=N1	REAL300004569427	1	47	0.0	-100.51	370.57	9.63	-90.88
CC1C[N@@H+](CC2=CC=CC=C2)CCN1C(=O)CN1C=CC(C(=O)[O-])=N1	REAL300004569427	1	47	0.0	-96.14	370.62	9.65	-86.49
CC1C[N@H+](CC2=CC=CC=C2)CCN1C(=O)CCCN1C=CC(C(=O)[O-])=N1	REAL300004569428	1	53	0.0	-99.47	414.23	11.05	-88.42
CC1C[N@@H+](CC2=CC=CC=C2)CCN1C(=O)CCCN1C=CC(C(=O)[O-])=N1	REAL300004569428	1	53	0.0	-96.87	414.23	11.06	-85.81
CC1C[N@H+](CC2=CC=CC=C2)CCN1C(=O)[C@H]1CC[C@H]1C(=O)[O-]	REAL300004569429	1	47	0.0	-76.81	350.01	11.09	-65.72
CC1C[N@@H+](CC2=CC=CC=C2)CCN1C(=O)[C@H]1CC[C@H]1C(=O)[O-]	REAL300004569429	1	47	0.0	-81.57	350.21	10.44	-71.13
CC1C[N@H+](CC2=CC=CC=C2)CCN1C(=O)[C@H]1CC[C@@H](CCC(=O)[O-])O1	REAL300004569430	1	54	0.0	-86.74	404.10	10.99	-75.75
CC1C[N@@H+](CC2=CC=CC=C2)CCN1C(=O)[C@H]1CC[C@@H](CCC(=O)[O-])O1	REAL300004569430	1	54	0.0	-87.77	404.53	11.27	-76.50
CC1C[N@H+](CC2=CC=CC=C2)CCN1C(=O)CC[C@@H]1C[C@H](C(=O)[O-])CO1	REAL300004569431	1	54	0.0	-78.07	406.69	10.32	-67.75
CC1C[N@@H+](CC2=CC=CC=C2)CCN1C(=O)CC[C@@H]1C[C@H](C(=O)[O-])CO1	REAL300004569431	1	54	0.0	-75.68	406.75	10.32	-65.36
CC1C[N@H+](CC2=CC=CC=C2)CCN1C(=O)[C@H]1CC[C@H]1C(=O)[O-]	REAL300004569432	1	47	0.0	-76.81	350.01	11.09	-65.72
CC1C[N@@H+](CC2=CC=CC=C2)CCN1C(=O)[C@H]1CC[C@H]1C(=O)[O-]	REAL300004569432	1	47	0.0	-81.57	350.21	10.44	-71.13
CC1C[N@H+](CC2=CC=CC=C2)CCN1C(=O)[C@H]1C[C@H]1C(=O)[O-]	REAL300004569433	1	44	0.0	-81.72	335.85	9.77	-71.95
CC1C[N@@H+](CC2=CC=CC=C2)CCN1C(=O)[C@H]1C[C@H]1C(=O)[O-]	REAL300004569433	1	44	0.0	-79.14	336.87	10.47	-68.67
CC1=C(C(=O)N2CC[N@@H+](CC3=CC=CC=C3)CC2C)OC(C(=O)[O-])=C1	REAL300004569434	1	47	0.0	-65.24	363.87	10.41	-54.83
CC1=C(C(=O)N2CC[N@H+](CC3=CC=CC=C3)CC2C)OC(C(=O)[O-])=C1	REAL300004569434	1	47	0.0	-65.17	364.24	10.41	-54.76
CC1C[N@H+](CC2=CC=CC=C2)CCN1C(=O)[C@@H]1C2C=CC(CC2)[C@@H]1C(=O)[O-]	REAL300004569435	1	55	0.0	-70.71	394.53	12.61	-58.10
CC1C[N@@H+](CC2=CC=CC=C2)CCN1C(=O)[C@@H]1C2C=CC(CC2)[C@@H]1C(=O)[O-]	REAL300004569435	1	55	0.0	-51.85	390.44	12.72	-39.13
CCC(C(=O)[O-])C(=O)N1CC[N@H+](CC2=CC=CC=C2)CC1C	REAL300004569436	1	46	0.0	-63.90	339.50	9.59	-54.31
CCC(C(=O)[O-])C(=O)N1CC[N@@H+](CC2=CC=CC=C2)CC1C	REAL300004569436	1	46	0.0	-51.28	344.77	9.75	-41.53
CC(C)C(C(=O)[O-])C(=O)N1CC[N@H+](CC2=CC=CC=C2)CC1C	REAL300004569437	1	49	0.0	-59.50	366.00	10.36	-49.14
CC(C)C(C(=O)[O-])C(=O)N1CC[N@@H+](CC2=CC=CC=C2)CC1C	REAL300004569437	1	49	0.0	-51.03	360.84	10.32	-40.71
CC1C[N@H+](CC2=CC=CC=C2)CCN1C(=O)[C@H]1CCCC[C@H]1C(=O)[O-]	REAL300004569438	1	53	0.0	-69.88	373.86	11.57	-58.31
CC1C[N@@H+](CC2=CC=CC=C2)CCN1C(=O)[C@H]1CCCC[C@H]1C(=O)[O-]	REAL300004569438	1	53	0.0	-73.89	377.93	11.88	-62.01
CC1CN(CC2=CC=CC=C2)CCN1C(=O)C[N@@H+]1CCCC(C(=O)[O-])C1	REAL300004569439	0	55	0.0	-46.52	402.30	9.28	-37.24
CC1CN(CC2=CC=CC=C2)CCN1C(=O)C[N@H+]1CCCC(C(=O)[O-])C1	REAL300004569439	1	55	0.0	-43.27	391.50	8.45	-34.82
CC1C[N@H+](CC2=CC=CC=C2)CCN1C(=O)[C@@H]1C[C@H]1C(=O)[O-]	REAL300004569440	1	44	0.0	-74.43	338.71	9.82	-64.61
CC1C[N@@H+](CC2=CC=CC=C2)CCN1C(=O)[C@@H]1C[C@H]1C(=O)[O-]	REAL300004569440	1	44	0.0	-72.47	338.70	9.79	-62.68
CC1C[N@H+](CC2=CC=CC=C2)CCN1C(=O)C1=C(CC(=O)[O-])C2=CC=CC=C2N1	REAL300004569441	1	54	0.0	-72.29	415.69	12.35	-59.94
CC1C[N@@H+](CC2=CC=CC=C2)CCN1C(=O)C1=C(CC(=O)[O-])C2=CC=CC=C2N1	REAL300004569441	1	54	0.0	-87.13	414.55	12.16	-74.97
CC1C[N@H+](CC2=CC=CC=C2)CCN1C(=O)CN1C=C(C(=O)[O-])C2=CC=CC=C21	REAL300004569442	1	54	0.0	-100.82	420.65	13.41	-87.41
CC1C[N@@H+](CC2=CC=CC=C2)CCN1C(=O)CN1C=C(C(=O)[O-])C2=CC=CC=C21	REAL300004569442	1	54	0.0	-96.95	422.57	13.61	-83.34
CC1C[N@H+](CC2=CC=CC=C2)CCN1C(=O)C1CC2(CC2C(=O)[O-])C1	REAL300004569443	1	51	0.0	-86.76	384.81	11.61	-75.15
CC1C[N@@H+](CC2=CC=CC=C2)CCN1C(=O)C1CC2(CC2C(=O)[O-])C1	REAL300004569443	1	51	0.0	-68.78	384.70	11.67	-57.11
CC1C[N@H+](CC2=CC=CC=C2)CCN1C(=O)[C@H]1C[C@@H](C(=O)[O-])C1	REAL300004569444	1	47	0.0	-82.13	353.78	10.24	-71.89
CC1C[N@@H+](CC2=CC=CC=C2)CCN1C(=O)[C@H]1C[C@@H](C(=O)[O-])C1	REAL300004569444	1	47	0.0	-78.72	354.08	10.26	-68.46
CC(C)[C@@]1(C(=O)[O-])C[C@@H]1C(=O)N1CC[N@H+](CC2=CC=CC=C2)CC1C	REAL300004569445	1	53	0.0	-74.66	394.53	11.58	-63.08
CC(C)[C@@]1(C(=O)[O-])C[C@@H]1C(=O)N1CC[N@@H+](CC2=CC=CC=C2)CC1C	REAL300004569445	1	53	0.0	-84.20	393.35	12.65	-71.55
CC1=CC=C(C(=O)[O-])C=C1C(=O)N1CC[N@@H+](CC2=CC=CC=C2)CC1C	REAL300004569446	1	50	0.0	-70.68	380.74	11.62	-59.06
CC1=CC=C(C(=O)[O-])C=C1C(=O)N1CC[N@H+](CC2=CC=CC=C2)CC1C	REAL300004569446	1	50	0.0	-70.69	380.67	11.61	-59.08
CC1C[N@H+](CC2=CC=CC=C2)CCN1C(=O)C1CC(C)(C(=O)[O-])C1	REAL300004569447	1	50	0.0	-74.75	366.56	10.67	-64.08
CC1C[N@@H+](CC2=CC=CC=C2)CCN1C(=O)C1CC(C)(C(=O)[O-])C1	REAL300004569447	1	50	0.0	-84.41	375.55	10.92	-73.49
CC1C[N@H+](CC2=CC=CC=C2)CCN1C(=O)C1=CC(C(=O)[O-])=NN1	REAL300004569448	1	44	0.0	-81.65	345.05	7.96	-73.69
CC1C[N@@H+](CC2=CC=CC=C2)CCN1C(=O)C1=CC(C(=O)[O-])=NN1	REAL300004569448	1	44	0.0	-82.08	345.12	7.95	-74.13
CC1=C(C(=O)[O-])C=NC=C1C(=O)N1CC[N@@H+](CC2=CC=CC=C2)CC1C	REAL300004569449	1	49	0.0	-74.32	371.24	9.71	-64.61
CC1=C(C(=O)[O-])C=NC=C1C(=O)N1CC[N@H+](CC2=CC=CC=C2)CC1C	REAL300004569449	1	49	0.0	-73.54	372.83	9.83	-63.71
CCCC(C(=O)[O-])C(=O)N1CC[N@H+](CC2=CC=CC=C2)CC1C	REAL300004569450	1	49	0.0	-60.65	366.61	10.54	-50.11
CCCC(C(=O)[O-])C(=O)N1CC[N@@H+](CC2=CC=CC=C2)CC1C	REAL300004569450	1	49	0.0	-60.19	365.18	10.37	-49.82
CC1=CC(C(=O)[O-])=CC=C1C(=O)N1CC[N@@H+](CC2=CC=CC=C2)CC1C	REAL300004569451	1	50	0.0	-77.55	381.51	11.58	-65.97
CC1=CC(C(=O)[O-])=CC=C1C(=O)N1CC[N@H+](CC2=CC=CC=C2)CC1C	REAL300004569451	1	50	0.0	-76.56	384.39	11.82	-64.74
CC1C[N@H+](CC2=CC=CC=C2)CCN1C(=O)C1=CC=C(C(=O)[O-])C=C1Cl	REAL300004569452	1	47	0.0	-76.23	374.07	11.41	-64.82
CC1C[N@@H+](CC2=CC=CC=C2)CCN1C(=O)C1=CC=C(C(=O)[O-])C=C1Cl	REAL300004569452	1	47	0.0	-78.36	373.41	11.38	-66.98
CC1C[N@H+](CC2=CC=CC=C2)CCN1C(=O)C1CC2(CC(C(=O)[O-])C2)C1	REAL300004569453	1	54	0.0	-78.19	401.98	12.12	-66.07
CC1C[N@@H+](CC2=CC=CC=C2)CCN1C(=O)C1CC2(CC(C(=O)[O-])C2)C1	REAL300004569453	1	54	0.0	-79.45	404.67	12.32	-67.13
COC1=CC(C(=O)[O-])=NC(C(=O)N2CC[N@H+](CC3=CC=CC=C3)CC2C)=C1	REAL300004569454	1	50	0.0	-57.43	387.50	9.37	-48.06
COC1=CC(C(=O)[O-])=NC(C(=O)N2CC[N@@H+](CC3=CC=CC=C3)CC2C)=C1	REAL300004569454	1	50	0.0	-57.49	389.28	9.54	-47.95
CC1C[N@H+](CC2=CC=CC=C2)CCN1C(=O)C1=CC=C(C(=O)[O-])N1C	REAL300004569455	1	48	0.0	-77.41	361.54	10.18	-67.23
CC1C[N@@H+](CC2=CC=CC=C2)CCN1C(=O)C1=CC=C(C(=O)[O-])N1C	REAL300004569455	1	48	0.0	-76.78	364.88	10.37	-66.41
CC1C[N@H+](CC2=CC=CC=C2)CCN1C(=O)C1=CC=C(CCC(=O)[O-])C=C1	REAL300004569456	1	53	0.0	-77.09	403.45	12.50	-64.59
CC1C[N@@H+](CC2=CC=CC=C2)CCN1C(=O)C1=CC=C(CCC(=O)[O-])C=C1	REAL300004569456	1	53	0.0	-77.58	404.16	12.51	-65.07
CC1C[N@H+](CC2=CC=CC=C2)CCN1C(=O)CC1(CC(=O)[O-])CC1	REAL300004569457	1	50	0.0	-70.84	378.17	11.24	-59.60
CC1C[N@@H+](CC2=CC=CC=C2)CCN1C(=O)CC1(CC(=O)[O-])CC1	REAL300004569457	1	50	0.0	-65.11	378.11	11.26	-53.85
CC1C[N@H+](CC2=CC=CC=C2)CCN1C(=O)C1CC2(C1)C(C(=O)[O-])C2(F)F	REAL300004569458	1	51	0.0	-65.99	395.45	11.76	-54.23
CC1C[N@@H+](CC2=CC=CC=C2)CCN1C(=O)C1CC2(C1)C(C(=O)[O-])C2(F)F	REAL300004569458	1	51	0.0	-76.23	396.41	11.81	-64.42
CC1C[N@H+](CC2=CC=CC=C2)CCN1C(=O)C1=CSC(C(=O)[O-])=N1	REAL300004569459	1	43	0.0	-56.90	350.91	9.12	-47.78
CC1C[N@@H+](CC2=CC=CC=C2)CCN1C(=O)C1=CSC(C(=O)[O-])=N1	REAL300004569459	1	43	0.0	-58.35	349.39	8.98	-49.37
COC(C(=O)[O-])C(=O)N1CC[N@H+](CC2=CC=CC=C2)CC1C	REAL300004569460	1	44	0.0	-62.75	333.32	8.51	-54.24
COC(C(=O)[O-])C(=O)N1CC[N@@H+](CC2=CC=CC=C2)CC1C	REAL300004569460	1	44	0.0	-62.70	334.68	8.82	-53.88
CC1C[N@H+](CC2=CC=CC=C2)CCN1C(=O)[C@@]1(C)C[C@H]1C(=O)[O-]	REAL300004569461	1	47	0.0	-48.86	347.89	9.95	-38.91
CC1C[N@@H+](CC2=CC=CC=C2)CCN1C(=O)[C@@]1(C)C[C@H]1C(=O)[O-]	REAL300004569461	1	47	0.0	-63.82	352.23	9.91	-53.91
CC1=C(C(=O)N2CC[N@@H+](CC3=CC=CC=C3)CC2C)C=C(C(=O)[O-])S1	REAL300004569462	1	47	0.0	-67.50	371.55	10.83	-56.67
CC1=C(C(=O)N2CC[N@H+](CC3=CC=CC=C3)CC2C)C=C(C(=O)[O-])S1	REAL300004569462	1	47	0.0	-64.80	369.59	10.79	-54.01
CC1C[N@H+](CC2=CC=CC=C2)CCN1C(=O)CCC1=CC=CN=C1C(=O)[O-]	REAL300004569464	1	52	0.0	-70.84	395.48	10.80	-60.04
CC1C[N@@H+](CC2=CC=CC=C2)CCN1C(=O)CCC1=CC=CN=C1C(=O)[O-]	REAL300004569464	1	52	0.0	-73.24	396.33	10.80	-62.44
CC1C[N@H+](CC2=CC=CC=C2)CCN1C(=O)/C=C/C1=CC=C(C(=O)[O-])C=C1	REAL300004569465	1	51	0.0	-82.48	397.94	12.68	-69.80
CC1C[N@@H+](CC2=CC=CC=C2)CCN1C(=O)/C=C/C1=CC=C(C(=O)[O-])C=C1	REAL300004569465	1	51	0.0	-82.64	397.94	12.68	-69.96
CC1C[N@H+](CC2=CC=CC=C2)CCN1C(=O)C1=CC2=C(N1)C(C(=O)[O-])=CS2	REAL300004569466	1	48	0.0	-68.56	384.50	10.54	-58.02
CC1C[N@@H+](CC2=CC=CC=C2)CCN1C(=O)C1=CC2=C(N1)C(C(=O)[O-])=CS2	REAL300004569466	1	48	0.0	-68.10	386.48	10.72	-57.38
CC1C[N@H+](CC2=CC=CC=C2)CCN1C(=O)C1=CC2=C(C=C(C(=O)[O-])S2)N1	REAL300004569467	1	48	0.0	-80.92	385.12	10.62	-70.30
CC1C[N@@H+](CC2=CC=CC=C2)CCN1C(=O)C1=CC2=C(C=C(C(=O)[O-])S2)N1	REAL300004569467	1	48	0.0	-81.69	385.05	10.65	-71.04
CC1C[N@H+](CC2=CC=CC=C2)CCN1C(=O)C1=CC2=C(N1)C(C(=O)[O-])=CO2	REAL300004569468	1	48	0.0	-70.57	375.84	9.67	-60.90
CC1C[N@@H+](CC2=CC=CC=C2)CCN1C(=O)C1=CC2=C(N1)C(C(=O)[O-])=CO2	REAL300004569468	1	48	0.0	-70.68	376.03	9.67	-61.01
CC1=C(C(=O)[O-])C=CC=C1C(=O)N1CC[N@@H+](CC2=CC=CC=C2)CC1C	REAL300004569469	1	50	0.0	-79.43	375.74	11.53	-67.90
CC1=C(C(=O)[O-])C=CC=C1C(=O)N1CC[N@H+](CC2=CC=CC=C2)CC1C	REAL300004569469	1	50	0.0	-80.12	376.07	11.47	-68.65
CC1C[N@H+](CC2=CC=CC=C2)CCN1C(=O)C=CC1=CC=C(C(=O)[O-])N=C1	REAL300004569470	1	50	0.0	-83.60	392.00	10.73	-72.87
CC1C[N@@H+](CC2=CC=CC=C2)CCN1C(=O)C=CC1=CC=C(C(=O)[O-])N=C1	REAL300004569470	1	50	0.0	-83.35	393.71	10.93	-72.42
CC1C[N@H+](CC2=CC=CC=C2)CCN1C(=O)[C@@H]1[C@H]2CC[C@H](O2)[C@@H]1C(=O)[O-]	REAL300004569472	1	52	0.0	-70.00	381.62	9.58	-60.42
CC1C[N@@H+](CC2=CC=CC=C2)CCN1C(=O)[C@@H]1[C@H]2CC[C@H](O2)[C@@H]1C(=O)[O-]	REAL300004569472	1	52	0.0	-63.16	380.55	9.95	-53.21
CC1C[N@H+](CC2=CC=CC=C2)CCN1C(=O)C1=CC=CC2=C(C(=O)[O-])C=CC=C12	REAL300004569473	1	53	0.0	-82.24	401.37	13.08	-69.16
CC1C[N@@H+](CC2=CC=CC=C2)CCN1C(=O)C1=CC=CC2=C(C(=O)[O-])C=CC=C12	REAL300004569473	1	53	0.0	-80.65	404.54	13.27	-67.38
CC(C)[C@]1(C(=O)N2CC[N@H+](CC3=CC=CC=C3)CC2C)C[C@H]1C(=O)[O-]	REAL300004569474	1	53	0.0	-76.17	382.08	11.30	-64.87
CC(C)[C@]1(C(=O)N2CC[N@@H+](CC3=CC=CC=C3)CC2C)C[C@H]1C(=O)[O-]	REAL300004569474	1	53	0.0	-81.35	381.77	11.86	-69.49
CC1=CC(C(=O)[O-])=CC=C1CC(=O)N1CC[N@@H+](CC2=CC=CC=C2)CC1C	REAL300004569475	1	53	0.0	-92.66	404.00	12.47	-80.19
CC1=CC(C(=O)[O-])=CC=C1CC(=O)N1CC[N@H+](CC2=CC=CC=C2)CC1C	REAL300004569475	1	53	0.0	-91.92	405.91	12.67	-79.25
CC1C[N@H+](CC2=CC=CC=C2)CCN1C(=O)CC1=CC(C(=O)[O-])=CS1	REAL300004569476	1	47	0.0	-84.83	380.70	11.32	-73.51
CC1C[N@@H+](CC2=CC=CC=C2)CCN1C(=O)CC1=CC(C(=O)[O-])=CS1	REAL300004569476	1	47	0.0	-88.42	380.71	11.33	-77.09
CC1C[N@H+](CC2=CC=CC=C2)CCN1C(=O)CC1=CC=C(C(=O)[O-])C(F)=C1	REAL300004569477	1	50	0.0	-93.97	391.99	12.03	-81.94
CC1C[N@@H+](CC2=CC=CC=C2)CCN1C(=O)CC1=CC=C(C(=O)[O-])C(F)=C1	REAL300004569477	1	50	0.0	-93.27	393.73	12.22	-81.05
CC1C[N@H+](CC2=CC=CC=C2)CCN1C(=O)[C@H]1[C@@H](C(=O)[O-])C1(C)C	REAL300004569478	1	50	0.0	-75.00	370.33	11.00	-64.00
CC1C[N@@H+](CC2=CC=CC=C2)CCN1C(=O)[C@H]1[C@@H](C(=O)[O-])C1(C)C	REAL300004569478	1	50	0.0	-64.36	368.73	10.79	-53.57
CC1C[N@H+](CC2=CC=CC=C2)CCN1C(=O)C1=C2CCCCC2=C(C(=O)[O-])S1	REAL300004569479	1	54	0.0	-73.29	410.67	12.45	-60.84
CC1C[N@@H+](CC2=CC=CC=C2)CCN1C(=O)C1=C2CCCCC2=C(C(=O)[O-])S1	REAL300004569479	1	54	0.0	-72.97	411.78	12.69	-60.28
CC(C)(C[NH+]1CCOCC1)NC(=O)CCC1=CC=C(C(=O)[O-])C=C1	REAL300004569486	1	50	0.0	-81.88	376.63	8.68	-73.20
CC(C)(C[NH+]1CCOCC1)NC(=O)C=CC1=CC=C(C(=O)[O-])C=C1	REAL300004569488	1	48	0.0	-82.36	365.06	8.39	-73.97
CC(C)(C[NH+]1CCOCC1)NC(=O)CCC1=CC=CC=C1C(=O)[O-]	REAL300004569493	1	50	0.0	-67.74	367.48	8.38	-59.36
CC(C)(C[NH+]1CCOCC1)NC(=O)CC1=CC=CC(C(=O)[O-])=C1	REAL300004569495	1	47	0.0	-84.61	355.23	7.86	-76.75
CC(C)(CC(=O)[O-])CC(=O)NC(C)(C)C[NH+]1CCOCC1	REAL300004569499	1	49	0.0	-76.04	339.68	6.62	-69.42
CC(C)(C[NH+]1CCOCC1)NC(=O)CC1=CC=C(C(=O)[O-])C=C1	REAL300004569504	1	47	0.0	-90.30	355.22	7.87	-82.43
CC(C)(C[NH+]1CCOCC1)NC(=O)CC1CCC(C(=O)[O-])CC1	REAL300004569513	1	53	0.0	-83.63	375.35	8.12	-75.51
CC(C)(CC(=O)[O-])CC(=O)NC(C)(C)C[NH+]1CCOCC1	REAL300004569514	1	49	0.0	-76.04	339.68	6.62	-69.42
CC(C)(C[NH+]1CCOCC1)NC(=O)CC1CCCC2=CC=C(C(=O)[O-])C=C21	REAL300004569517	1	57	0.0	-71.53	409.55	10.13	-61.40
CC(C)(C[NH+]1CCOCC1)NC(=O)CCSCC(=O)[O-]	REAL300004569523	1	44	0.0	-74.45	340.35	6.38	-68.07
CC(C)(C[NH+]1CCOCC1)NC(=O)C=CC1=CC(C(=O)[O-])=CO1	REAL300004569529	1	45	0.0	-78.25	349.60	6.65	-71.60
CC(C)(C[NH+]1CCOCC1)NC(=O)C=CC1=CC=C(C(=O)[O-])O1	REAL300004569531	1	45	0.0	-72.32	351.14	7.00	-65.32
CC(C)(C[NH+]1CCOCC1)NC(=O)CCCN1C=CC(C(=O)[O-])=N1	REAL300004569536	1	50	0.0	-97.81	380.24	6.73	-91.08
CC(C)(C[NH+]1CCOCC1)NC(=O)CC[C@@H]1C[C@H](C(=O)[O-])CO1	REAL300004569538	1	51	0.0	-78.27	373.93	6.01	-72.26
CC(C)(CN1CCOCC1)NC(=O)C[N@@H+]1CCCC(C(=O)[O-])C1	REAL300004569542	0	52	0.0	-48.39	372.25	5.68	-42.71
CC(C)(CN1CCOCC1)NC(=O)C[N@H+]1CCCC(C(=O)[O-])C1	REAL300004569542	1	52	0.0	-47.43	366.77	5.72	-41.71
CC(C)(C[NH+]1CCOCC1)NC(=O)CCC1=CC=CN=C1C(=O)[O-]	REAL300004569561	1	49	0.0	-78.75	364.31	6.67	-72.08
CC(C)(C[NH+]1CCOCC1)NC(=O)/C=C/C1=CC=C(C(=O)[O-])C=C1	REAL300004569562	1	48	0.0	-82.36	365.06	8.39	-73.97
CC(C)(C[NH+]1CCOCC1)NC(=O)C=CC1=CC=C(C(=O)[O-])N=C1	REAL300004569567	1	47	0.0	-83.35	360.83	6.61	-76.74
CC1=CC(C(=O)[O-])=CC=C1CC(=O)NC(C)(C)C[NH+]1CCOCC1	REAL300004569572	1	50	0.0	-92.34	371.94	8.34	-84.00
CC(C)(C[NH+]1CCOCC1)NC(=O)CC1=CC=C(C(=O)[O-])C(F)=C1	REAL300004569574	1	47	0.0	-93.19	359.77	7.90	-85.29
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CC1=CC2=NNC=C2C=C1NC(=O)C[N@@H+]1CCCC(C(=O)[O-])C1	REAL300004569852	0	43	0.0	-53.91	327.34	6.47	-47.44
CC1=CC2=NNC=C2C=C1NC(=O)C[N@H+]1CCCC(C(=O)[O-])C1	REAL300004569852	1	43	0.0	-54.10	328.17	6.90	-47.20
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CC(SC1=CC=CC=C1C(=O)NCC[NH+]1CCC(O)CC1)C(=O)[O-]	REAL300004570218	0	48	0.0	-84.34	378.47	5.74	-78.60
CCOC1=CC(C(=O)NCC[NH+]2CCC(O)CC2)=CC=C1OCC(=O)[O-]	REAL300004570219	0	52	0.0	-85.03	407.34	4.90	-80.13
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CC1=C(C(=O)[O-])C=NN1C1=CC=C(C(=O)NCC[NH+]2CCC(O)CC2)C=C1	REAL300004570225	0	51	0.0	-85.95	400.72	5.55	-80.40
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CC1=CC(C(=O)NCC[NH+]2CCC(O)CC2)=CC(C)=C1OCC(=O)[O-]	REAL300004570228	0	51	0.0	-81.93	400.37	5.79	-76.14
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CC1=NC(C(=O)NCC[NH+]2CCC(O)CC2)=CC=C1C(=O)[O-]	REAL300004570232	0	43	0.0	-68.72	338.94	2.74	-65.98
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O=C([O-])C12CCC(C(=O)NCC[NH+]3CCC(O)CC3)(CC1)C2	REAL300004570237	0	48	0.0	-87.01	359.69	4.37	-82.64
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C[C@@H]1C[C@H](C(=O)NCC[NH+]2CCC(O)CC2)O[C@H]1C(=O)[O-]	REAL300004570246	0	45	0.0	-83.59	348.09	3.51	-80.08
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CC1=CC=C(C(=O)NCC[NH+]2CCC(O)CC2)C=C1C(=O)[O-]	REAL300004570252	0	44	0.0	-87.88	341.26	4.49	-83.39
CC1=NC=C(C(=O)[O-])C=C1C(=O)NCC[NH+]1CCC(O)CC1	REAL300004570253	0	43	0.0	-65.02	336.72	2.82	-62.20
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O=C([O-])C1CC2(C1)CC(C(=O)NCC[NH+]1CCC(O)CC1)C2	REAL300004570266	0	48	0.0	-81.21	366.69	4.85	-76.36
COC1=CC(C(=O)[O-])=NC(C(=O)NCC[NH+]2CCC(O)CC2)=C1	REAL300004570267	0	44	0.0	-61.70	353.12	1.55	-60.15
O=C([O-])CCC1=CC=C(C(=O)NCC[NH+]2CCC(O)CC2)C=C1	REAL300004570268	0	47	0.0	-78.97	369.31	5.57	-73.40
CC1=C(C(=O)NCC[NH+]2CCC(O)CC2)C=C(C(=O)[O-])S1	REAL300004570269	0	41	0.0	-67.20	334.53	3.79	-63.41
O=C([O-])C1=CC2=C(S1)SC(C(=O)NCC[NH+]1CCC(O)CC1)=C2	REAL300004570270	1	41	0.0	-80.44	355.08	4.53	-75.91
COC1=CC(C(=O)[O-])=C(Cl)C(C(=O)NCC[NH+]2CCC(O)CC2)=C1	REAL300004570271	0	45	0.0	-81.76	362.99	3.64	-78.12
CC1=C(C(=O)[O-])C=CC(F)=C1C(=O)NCC[NH+]1CCC(O)CC1	REAL300004570272	0	44	0.0	-68.54	349.20	4.25	-64.29
O=C([O-])C1=C2C=C(C(=O)NCC[NH+]3CCC(O)CC3)SC2=CC=C1	REAL300004570273	1	44	0.0	-85.95	360.44	5.23	-80.72
O=C([O-])C1=NC=CC=C1CCC(=O)NCC[NH+]1CCC(O)CC1	REAL300004570274	0	46	0.0	-77.31	358.83	3.42	-73.89
O=C([O-])C1=CC=C(/C=C/C(=O)NCC[NH+]2CCC(O)CC2)C=C1	REAL300004570275	0	45	0.0	-83.16	359.79	5.15	-78.01
O=C([O-])C1(C(=O)NCC[NH+]2CCC(O)CC2)CC2(CCC2)C1	REAL300004570276	0	48	0.0	-55.12	356.85	4.70	-50.42
O=C([O-])C1=CSC2=C1NC(C(=O)NCC[NH+]1CCC(O)CC1)=C2	REAL300004570277	0	42	0.0	-68.73	350.44	2.96	-65.77
O=C([O-])C1=CC2=C(C=C(C(=O)NCC[NH+]3CCC(O)CC3)N2)S1	REAL300004570278	0	42	0.0	-81.52	350.63	3.10	-78.42
O=C([O-])C1=COC2=C1NC(C(=O)NCC[NH+]1CCC(O)CC1)=C2	REAL300004570279	0	42	0.0	-70.88	341.80	2.11	-68.77
CC1=C(C(=O)[O-])C=CC=C1C(=O)NCC[NH+]1CCC(O)CC1	REAL300004570280	0	44	0.0	-86.13	335.88	4.55	-81.58
O=C([O-])C1=CC=C(C=CC(=O)NCC[NH+]2CCC(O)CC2)C=N1	REAL300004570281	0	44	0.0	-84.51	355.57	3.37	-81.14
O=C([O-])[C@H]1[C@@H]2CC[C@@H](O2)[C@H]1C(=O)NCC[NH+]1CCC(O)CC1	REAL300004570282	0	46	0.0	-65.22	345.78	2.34	-62.88
O=C([O-])C1=CC=CC2=C(C(=O)NCC[NH+]3CCC(O)CC3)C=CC=C12	REAL300004570283	0	47	0.0	-86.94	361.27	6.03	-80.91
CC1=CC(C(=O)[O-])=CC=C1CC(=O)NCC[NH+]1CCC(O)CC1	REAL300004570284	0	47	0.0	-91.77	367.11	5.14	-86.63
O=C([O-])C1=CSC(CC(=O)NCC[NH+]2CCC(O)CC2)=C1	REAL300004570285	0	41	0.0	-86.67	341.94	3.81	-82.86
O=C([O-])C1=CC=C(CC(=O)NCC[NH+]2CCC(O)CC2)C=C1F	REAL300004570286	0	44	0.0	-93.30	354.94	4.70	-88.60
O=C([O-])C1=C2CCCCC2=C(C(=O)NCC[NH+]2CCC(O)CC2)S1	REAL300004570287	1	48	0.0	-71.86	374.73	5.53	-66.33
O=C([O-])C12CCC(C(=O)NCC[NH+]3CCC(O)CC3)(CC1)CC2	REAL300004570288	0	51	0.0	-81.39	369.29	4.90	-76.49
CC1=CC=CC(CCNC(=O)C[N@@H+]2CCCC(C(=O)[O-])C2)=N1	REAL300004570325	0	45	0.0	-52.85	347.80	6.99	-45.86
CC1=CC=CC(CCNC(=O)C[N@H+]2CCCC(C(=O)[O-])C2)=N1	REAL300004570325	1	45	0.0	-51.64	354.00	7.01	-44.63
CC(O)(CNC(=O)C[N@@H+]1CCCC(C(=O)[O-])C1)C1=CC=CC=C1	REAL300004570456	0	47	0.0	-48.56	361.01	5.57	-42.99
CC(O)(CNC(=O)C[N@H+]1CCCC(C(=O)[O-])C1)C1=CC=CC=C1	REAL300004570456	1	47	0.0	-49.08	361.40	5.60	-43.48
CN1C=C(Br)C(CNC(=O)C[N@@H+]2CCCC(C(=O)[O-])C2)=N1	REAL300004570579	0	40	0.0	-48.73	334.25	5.68	-43.05
CN1C=C(Br)C(CNC(=O)C[N@H+]2CCCC(C(=O)[O-])C2)=N1	REAL300004570579	1	40	0.0	-49.66	340.42	5.70	-43.96
CN(CC1=NC2=C(CCCC2)S1)C(=O)C[N@@H+]1CCCC(C(=O)[O-])C1	REAL300004570708	0	49	0.0	-47.34	383.43	9.24	-38.10
CN(CC1=NC2=C(CCCC2)S1)C(=O)C[N@H+]1CCCC(C(=O)[O-])C1	REAL300004570708	1	49	0.0	-49.07	383.36	9.25	-39.82
O=C([O-])C1=CC=C(C(=O)N2CCC(C[NH+]3CCOCC3)C2)C=C1	REAL300004570760	1	45	0.0	-80.55	342.99	7.35	-73.20
O=C([O-])COC1=CC=CC(C(=O)N2CCC(C[NH+]3CCOCC3)C2)=C1	REAL300004570761	1	49	0.0	-85.95	374.22	7.69	-78.26
O=C([O-])C1=CC=CC(C(=O)N2CCC(C[NH+]3CCOCC3)C2)=C1	REAL300004570762	1	45	0.0	-71.12	343.06	7.41	-63.71
O=C([O-])C1=CC=C(C(=O)N2CCC(C[NH+]3CCOCC3)C2)S1	REAL300004570763	1	42	0.0	-76.15	337.58	6.76	-69.39
O=C([O-])C1=CC=CC(C(=O)N2CCC(C[NH+]3CCOCC3)C2)=N1	REAL300004570764	1	44	0.0	-70.18	343.64	6.56	-63.62
CC(SC1=CC=CC=C1C(=O)N1CCC(C[NH+]2CCOCC2)C1)C(=O)[O-]	REAL300004570765	1	52	0.0	-79.89	402.83	9.26	-70.63
CCOC1=CC(C(=O)N2CCC(C[NH+]3CCOCC3)C2)=CC=C1OCC(=O)[O-]	REAL300004570766	1	56	0.0	-84.98	425.05	8.37	-76.61
O=C([O-])C1=CC=C(CCC(=O)N2CCC(C[NH+]3CCOCC3)C2)C=C1	REAL300004570767	0	51	0.0	-84.50	395.48	9.44	-75.06
O=C([O-])C1=CC(C(=O)N2CCC(C[NH+]3CCOCC3)C2)=CC=N1	REAL300004570768	1	44	0.0	-91.37	339.07	5.67	-85.70
O=C([O-])C1=CC=C(C=CC(=O)N2CCC(C[NH+]3CCOCC3)C2)C=C1	REAL300004570769	0	49	0.0	-81.66	382.92	9.08	-72.58
O=C([O-])C1=CC(C(=O)N2CCC(C[NH+]3CCOCC3)C2)=CC([N+](=O)[O-])=C1	REAL300004570770	1	47	0.0	-68.34	371.21	8.08	-60.26
O=C([O-])C1=CC(C(=O)N2CCC(C[NH+]3CCOCC3)C2)=CC([N+](=O)[O-])=C1	REAL300004570771	1	47	0.0	-68.34	371.21	8.08	-60.26
CC1=C(C(=O)[O-])C=NN1C1=CC=C(C(=O)N2CCC(C[NH+]3CCOCC3)C2)C=C1	REAL300004570772	0	55	0.0	-84.53	417.97	8.90	-75.63
O=C([O-])C1=NN(C2=CC=CC=C2)C(C(=O)N2CCC(C[NH+]3CCOCC3)C2)=C1	REAL300004570773	1	52	0.0	-83.02	401.15	8.60	-74.42
O=C([O-])C1=CC=C(C(=O)N2CCC(C[NH+]3CCOCC3)C2)O1	REAL300004570774	1	42	0.0	-71.06	332.72	6.29	-64.77
O=C([O-])C1=CC=CC=C1CCC(=O)N1CCC(C[NH+]2CCOCC2)C1	REAL300004570775	0	51	0.0	-79.99	386.49	9.18	-70.81
CC1=CC(C(=O)N2CCC(C[NH+]3CCOCC3)C2)=CC(C)=C1OCC(=O)[O-]	REAL300004570776	0	55	0.0	-82.20	415.97	9.14	-73.06
O=C([O-])C1=CC=CC(CC(=O)N2CCC(C[NH+]3CCOCC3)C2)=C1	REAL300004570777	0	48	0.0	-90.37	374.09	8.61	-81.76
O=C([O-])C1CCCC(C(=O)N2CCC(C[NH+]3CCOCC3)C2)C1	REAL300004570778	0	51	0.0	-83.33	365.05	7.98	-75.35
O=C([O-])C1=CC=C(C(=O)N2CCC(C[NH+]3CCOCC3)C2)C=N1	REAL300004570779	1	44	0.0	-84.23	338.89	5.67	-78.56
O=C([O-])C1=CC=C(C(=O)N2CCC(C[NH+]3CCOCC3)C2)N=C1	REAL300004570780	1	44	0.0	-71.71	343.03	6.58	-65.13
CC(C)(CC(=O)[O-])CC(=O)N1CCC(C[NH+]2CCOCC2)C1	REAL300004570781	0	50	0.0	-80.08	358.50	7.39	-72.69
O=C([O-])C1=CC=C(C(=O)N2CCC(C[NH+]3CCOCC3)C2)C(F)=C1	REAL300004570782	1	45	0.0	-77.53	353.08	7.61	-69.92
O=C([O-])C1=CN=C(C(=O)N2CCC(C[NH+]3CCOCC3)C2)C=N1	REAL300004570783	1	43	0.0	-74.28	338.63	4.71	-69.57
O=C([O-])[C@H]1CC[C@H](C(=O)N2CCC(C[NH+]3CCOCC3)C2)CC1	REAL300004570784	0	51	0.0	-79.78	374.11	8.03	-71.75
O=C([O-])C1CCC(C(=O)N2CCC(C[NH+]3CCOCC3)C2)CC1	REAL300004570785	0	51	0.0	-81.61	374.60	8.02	-73.59
O=C([O-])C1=CC=C(CC(=O)N2CCC(C[NH+]3CCOCC3)C2)C=C1	REAL300004570786	0	48	0.0	-91.53	374.01	8.65	-82.88
O=C([O-])C1=CN(CC(=O)N2CCC(C[NH+]3CCOCC3)C2)N=N1	REAL300004570787	0	44	0.0	-93.41	351.28	4.58	-88.83
CC1=NC(C(=O)N2CCC(C[NH+]3CCOCC3)C2)=CC=C1C(=O)[O-]	REAL300004570788	1	47	0.0	-71.85	359.22	7.05	-64.80
O=C([O-])C1=CC(Br)=CC(C(=O)N2CCC(C[NH+]3CCOCC3)C2)=C1	REAL300004570789	1	45	0.0	-68.31	364.34	8.01	-60.30
O=C([O-])C1=CC=C(C(=O)N2CCC(C[NH+]3CCOCC3)C2)C=C1	REAL300004570790	1	45	0.0	-80.55	342.99	7.35	-73.20
O=C([O-])[C@@H]1CC[C@H](C(=O)N2CCC(C[NH+]3CCOCC3)C2)C1	REAL300004570791	0	48	0.0	-87.62	353.65	7.27	-80.35
O=C([O-])CC1=CC=CC(C(=O)N2CCC(C[NH+]3CCOCC3)C2)=C1	REAL300004570792	1	48	0.0	-83.74	365.31	8.16	-75.58
O=C([O-])C1=CC=CC=C1C1=CC=CC=C1C(=O)N1CCC(C[NH+]2CCOCC2)C1	REAL300004570793	1	55	0.0	-63.88	412.66	10.70	-53.18
O=C([O-])CC1=C(C(=O)N2CCC(C[NH+]3CCOCC3)C2)C=CO1	REAL300004570794	1	45	0.0	-81.47	345.39	6.47	-75.00
CC1=COC(CC(=O)[O-])=C1C(=O)N1CCC(C[NH+]2CCOCC2)C1	REAL300004570795	1	48	0.0	-67.01	372.28	7.30	-59.71
O=C([O-])C1=CC=NC(C(=O)N2CCC(C[NH+]3CCOCC3)C2)=C1	REAL300004570796	1	44	0.0	-78.59	343.11	6.53	-72.06
O=C([O-])C12CC(C(=O)N3CCC(C[NH+]4CCOCC4)C3)(C1)C2	REAL300004570797	0	46	0.0	-79.84	348.35	7.32	-72.52
O=C([O-])C1CCC(CC(=O)N2CCC(C[NH+]3CCOCC3)C2)CC1	REAL300004570798	0	54	0.0	-86.55	394.10	8.90	-77.65
O=C([O-])C12CCC(C(=O)N3CCC(C[NH+]4CCOCC4)C3)(CC1)C2	REAL300004570799	0	52	0.0	-89.64	374.45	7.99	-81.65
O=C([O-])C12CCC(C(=O)N3CCC(C[NH+]4CCOCC4)C3)(CC1)CC2	REAL300004570800	0	55	0.0	-83.13	381.95	8.25	-74.88
CC(C)(CC(=O)[O-])CC(=O)N1CCC(C[NH+]2CCOCC2)C1	REAL300004570801	0	50	0.0	-80.08	358.50	7.39	-72.69
O=C([O-])C1=C2N=CC=C(C(=O)N3CCC(C[NH+]4CCOCC4)C3)N2N=C1	REAL300004570802	1	47	0.0	-94.68	377.17	6.58	-88.10
O=C([O-])CC1=C(C(=O)N2CCC(C[NH+]3CCOCC3)C2)NC2=CC=CC=C21	REAL300004570803	0	52	0.0	-93.12	395.93	8.75	-84.37
O=C([O-])C1=CC(C(=O)N2CCC(C[NH+]3CCOCC3)C2)=NO1	REAL300004570804	1	41	0.0	-70.74	327.07	5.55	-65.19
O=C([O-])C1(C(=O)N2CCC(C[NH+]3CCOCC3)C2)CCCC1	REAL300004570805	0	48	0.0	-65.37	343.07	7.03	-58.34
O=C([O-])C1=CC=C2CCCC(CC(=O)N3CCC(C[NH+]4CCOCC4)C3)C2=C1	REAL300004570806	0	58	0.0	-79.30	428.22	10.85	-68.45
CC1=C(C(=O)N2CCC(C[NH+]3CCOCC3)C2)C=C(C(=O)[O-])O1	REAL300004570807	1	45	0.0	-74.39	347.72	6.72	-67.67
CC1=C(C(=O)[O-])OC(C(=O)N2CCC(C[NH+]3CCOCC3)C2)=C1	REAL300004570808	1	45	0.0	-71.58	350.63	6.87	-64.71
O=C([O-])C1=CN(CC(=O)N2CCC(C[NH+]3CCOCC3)C2)N=C1	REAL300004570809	0	45	0.0	-89.79	356.06	6.08	-83.71
O=C([O-])C=CC1=CC=C(C(=O)N2CCC(C[NH+]3CCOCC3)C2)O1	REAL300004570810	1	46	0.0	-73.07	365.71	7.43	-65.64
O=C([O-])C1(C(=O)N2CCC(C[NH+]3CCOCC3)C2)CC2(CCC2)C1	REAL300004570811	0	52	0.0	-71.23	379.15	8.27	-62.96
O=C([O-])COC1=CC=C(C(=O)N2CCC(C[NH+]3CCOCC3)C2)C=C1	REAL300004570812	1	49	0.0	-79.41	373.99	7.69	-71.72
O=C([O-])C1=NN(C2=CC=CC=C2)C(C(=O)N2CCC(C[NH+]3CCOCC3)C2)C1	REAL300004570813	0	54	0.0	-91.16	416.84	8.45	-82.71
O=C([O-])CSCCC(=O)N1CCC(C[NH+]2CCOCC2)C1	REAL300004570814	0	45	0.0	-78.54	359.24	7.15	-71.39
O=C([O-])C1=CC=C(C(=O)N2CCC(C[NH+]3CCOCC3)C2)N=C1	REAL300004570815	1	44	0.0	-71.71	343.03	6.58	-65.13
CN1N=C(C(=O)[O-])C=C1C(=O)N1CCC(C[NH+]2CCOCC2)C1	REAL300004570816	1	45	0.0	-79.62	345.03	5.23	-74.39
C[C@@H]1C[C@H](C(=O)N2CCC(C[NH+]3CCOCC3)C2)O[C@H]1C(=O)[O-]	REAL300004570817	0	49	0.0	-88.61	366.73	7.26	-81.35
CC(C)(CCC(=O)[O-])C(=O)N1CCC(C[NH+]2CCOCC2)C1	REAL300004570818	0	50	0.0	-86.86	356.52	6.89	-79.97
O=C([O-])CC1=CC=C(C(=O)N2CCC(C[NH+]3CCOCC3)C2)C=C1	REAL300004570819	1	48	0.0	-77.91	365.17	8.14	-69.77
O=C([O-])C=CC1=CC=C(C(=O)N2CCC(C[NH+]3CCOCC3)C2)C=C1	REAL300004570820	1	49	0.0	-81.06	375.08	8.70	-72.36
O=C([O-])C1=COC(C=CC(=O)N2CCC(C[NH+]3CCOCC3)C2)=C1	REAL300004570821	0	46	0.0	-78.75	367.39	7.27	-71.48
O=C([O-])CCC1=CC=CC=C1C(=O)N1CCC(C[NH+]2CCOCC2)C1	REAL300004570822	1	51	0.0	-75.97	387.50	9.04	-66.93
O=C([O-])C1=C(COCC(=O)N2CCC(C[NH+]3CCOCC3)C2)OC=N1	REAL300004570823	0	48	0.0	-86.73	381.94	3.64	-83.09
O=C([O-])C1=CC=C(C=CC(=O)N2CCC(C[NH+]3CCOCC3)C2)O1	REAL300004570824	0	46	0.0	-76.20	369.14	7.70	-68.50
O=C([O-])[C@@H]1CC[C@H](C(=O)N2CCC(C[NH+]3CCOCC3)C2)C1	REAL300004570825	0	48	0.0	-87.62	353.65	7.27	-80.35
CC1=CC=C(C(=O)N2CCC(C[NH+]3CCOCC3)C2)C=C1C(=O)[O-]	REAL300004570826	1	48	0.0	-88.60	359.17	7.94	-80.66
O=C([O-])C1=CN=CC(C(=O)N2CCC(C[NH+]3CCOCC3)C2)=C1	REAL300004570827	1	44	0.0	-68.75	338.12	5.65	-63.10
CC1=NC=C(C(=O)[O-])C=C1C(=O)N1CCC(C[NH+]2CCOCC2)C1	REAL300004570828	1	47	0.0	-70.05	360.86	6.37	-63.68
O=C([O-])C1=NN(CC(=O)N2CCC(C[NH+]3CCOCC3)C2)C=C1	REAL300004570829	0	45	0.0	-101.11	355.44	6.10	-95.01
O=C([O-])C1=NN(CCCC(=O)N2CCC(C[NH+]3CCOCC3)C2)C=C1	REAL300004570830	0	51	0.0	-100.63	399.03	7.50	-93.13
O=C([O-])CC[C@@H]1CC[C@H](C(=O)N2CCC(C[NH+]3CCOCC3)C2)O1	REAL300004570831	0	52	0.0	-90.27	389.26	7.72	-82.55
O=C([O-])[C@@H]1CO[C@H](CCC(=O)N2CCC(C[NH+]3CCOCC3)C2)C1	REAL300004570832	0	52	0.0	-80.27	391.58	6.76	-73.51
CC1=C(C(=O)N2CCC(C[NH+]3CCOCC3)C2)OC(C(=O)[O-])=C1	REAL300004570833	1	45	0.0	-71.60	350.42	6.97	-64.63
O=C([O-])[C@H]1C2C=CC(CC2)[C@H]1C(=O)N1CCC(C[NH+]2CCOCC2)C1	REAL300004570834	0	53	0.0	-72.88	378.73	9.18	-63.70
O=C([O-])[C@@H]1CCCC[C@@H]1C(=O)N1CCC(C[NH+]2CCOCC2)C1	REAL300004570835	0	51	0.0	-69.72	362.40	7.91	-61.81
O=C([O-])C1CCC[N@H+](CC(=O)N2CCC(CN3CCOCC3)C2)C1	REAL300004570836	1	53	0.0	-48.19	390.41	6.05	-42.14
O=C([O-])C1CCC[N@@H+](CC(=O)N2CCC(CN3CCOCC3)C2)C1	REAL300004570836	1	53	0.0	-45.27	382.87	5.53	-39.74
O=C([O-])C1(C(=O)N2CCC(C[NH+]3CCOCC3)C2)CC1C1=CC=CC=C1	REAL300004570837	0	52	0.0	-76.78	391.52	9.25	-67.53
O=C([O-])CC1=C(C(=O)N2CCC(C[NH+]3CCOCC3)C2)NC2=CC=CC=C21	REAL300004570838	0	52	0.0	-93.12	395.93	8.75	-84.37
O=C([O-])C1=CN(CC(=O)N2CCC(C[NH+]3CCOCC3)C2)C2=CC=CC=C12	REAL300004570839	0	52	0.0	-100.56	407.41	10.05	-90.51
O=C([O-])C1CC12CC(C(=O)N1CCC(C[NH+]3CCOCC3)C1)C2	REAL300004570840	0	49	0.0	-74.10	371.75	8.29	-65.81
CC(C)[C@@]1(C(=O)[O-])C[C@@H]1C(=O)N1CCC(C[NH+]2CCOCC2)C1	REAL300004570841	0	51	0.0	-89.81	380.04	8.71	-81.10
CC1=CC=C(C(=O)[O-])C=C1C(=O)N1CCC(C[NH+]2CCOCC2)C1	REAL300004570842	1	48	0.0	-73.58	365.22	8.17	-65.41
CC1(C(=O)[O-])CC(C(=O)N2CCC(C[NH+]3CCOCC3)C2)C1	REAL300004570843	0	48	0.0	-74.75	358.39	7.36	-67.39
O=C([O-])C1=C(C(=O)N2CCC(C[NH+]3CCOCC3)C2)C=CS1	REAL300004570844	1	42	0.0	-81.24	334.64	7.48	-73.76
O=C([O-])C1=NNC(C(=O)N2CCC(C[NH+]3CCOCC3)C2)=C1	REAL300004570845	1	42	0.0	-84.19	327.74	4.32	-79.87
CC1=C(C(=O)[O-])C=NC=C1C(=O)N1CCC(C[NH+]2CCOCC2)C1	REAL300004570846	1	47	0.0	-76.30	355.25	6.23	-70.07
CC1=CC(C(=O)[O-])=CC=C1C(=O)N1CCC(C[NH+]2CCOCC2)C1	REAL300004570847	0	48	0.0	-79.23	365.56	8.13	-71.10
O=C([O-])C1=CC=C(C(=O)N2CCC(C[NH+]3CCOCC3)C2)C(Cl)=C1	REAL300004570848	1	45	0.0	-76.58	361.74	8.02	-68.56
O=C([O-])C1CC2(C1)CC(C(=O)N1CCC(C[NH+]3CCOCC3)C1)C2	REAL300004570849	0	52	0.0	-81.56	389.95	8.80	-72.76
COC1=CC(C(=O)[O-])=NC(C(=O)N2CCC(C[NH+]3CCOCC3)C2)=C1	REAL300004570850	1	48	0.0	-68.47	373.37	5.82	-62.65
CN1C(C(=O)[O-])=CC=C1C(=O)N1CCC(C[NH+]2CCOCC2)C1	REAL300004570851	0	46	0.0	-80.16	345.76	6.69	-73.47
O=C([O-])C1(C(=O)N2CCC(C[NH+]3CCOCC3)C2)CC=CC1	REAL300004570852	0	46	0.0	-68.27	335.59	6.89	-61.38
O=C([O-])CCC1=CC=C(C(=O)N2CCC(C[NH+]3CCOCC3)C2)C=C1	REAL300004570853	1	51	0.0	-78.93	386.57	8.94	-69.99
CC1=NNC(C(=O)N2CCC(C[NH+]3CCOCC3)C2)=C1C(=O)[O-]	REAL300004570854	0	45	0.0	-81.80	339.36	5.75	-76.05
O=C([O-])CC1(CC(=O)N2CCC(C[NH+]3CCOCC3)C2)CC1	REAL300004570855	0	48	0.0	-75.27	357.36	7.66	-67.61
O=C([O-])C1C(F)(F)C12CC(C(=O)N1CCC(C[NH+]3CCOCC3)C1)C2	REAL300004570856	0	49	0.0	-80.08	383.32	8.46	-71.62
O=C([O-])C1=NC(C(=O)N2CCC(C[NH+]3CCOCC3)C2)=CS1	REAL300004570857	1	41	0.0	-68.02	335.55	5.42	-62.60
CC1=C(C(=O)N2CCC(C[NH+]3CCOCC3)C2)C=C(C(=O)[O-])S1	REAL300004570858	1	45	0.0	-71.78	352.08	7.32	-64.46
O=C([O-])C1=CC2=C(S1)SC(C(=O)N1CCC(C[NH+]3CCOCC3)C1)=C2	REAL300004570859	1	45	0.0	-83.20	373.03	8.10	-75.10
COC1=CC(C(=O)[O-])=C(Cl)C(C(=O)N2CCC(C[NH+]3CCOCC3)C2)=C1	REAL300004570860	1	49	0.0	-79.42	386.85	7.21	-72.21
CC1=C(C(=O)[O-])C=CC(F)=C1C(=O)N1CCC(C[NH+]2CCOCC2)C1	REAL300004570861	1	48	0.0	-71.98	373.10	8.22	-63.76
O=C([O-])C1=C2C=C(C(=O)N3CCC(C[NH+]4CCOCC4)C3)SC2=CC=C1	REAL300004570862	1	48	0.0	-90.76	378.39	8.81	-81.95
O=C([O-])C1=NC=CC=C1CCC(=O)N1CCC(C[NH+]2CCOCC2)C1	REAL300004570863	0	50	0.0	-83.82	382.89	7.42	-76.40
O=C([O-])C12CC(C(=O)N3CCC(C[NH+]4CCOCC4)C3)(C1)OC2	REAL300004570864	0	47	0.0	-76.79	355.91	5.71	-71.08
O=C([O-])C1=CC=C(/C=C/C(=O)N2CCC(C[NH+]3CCOCC3)C2)C=C1	REAL300004570865	0	49	0.0	-81.66	382.96	9.09	-72.57
O=C([O-])C1(C(=O)N2CCC(C[NH+]3CCOCC3)C2)CC2(CCC2)C1	REAL300004570866	0	52	0.0	-71.23	379.15	8.27	-62.96
CN1N=CC(C(=O)[O-])=C1C(=O)N1CCC(C[NH+]2CCOCC2)C1	REAL300004570867	0	45	0.0	-83.99	355.38	5.33	-78.66
O=C([O-])C1=CSC2=C1NC(C(=O)N1CCC(C[NH+]3CCOCC3)C1)=C2	REAL300004570868	0	46	0.0	-72.79	368.85	7.03	-65.76
O=C([O-])C1=CC2=C(C=C(C(=O)N3CCC(C[NH+]4CCOCC4)C3)N2)S1	REAL300004570869	0	46	0.0	-80.74	369.03	7.16	-73.58
O=C([O-])C1=COC2=C1NC(C(=O)N1CCC(C[NH+]3CCOCC3)C1)=C2	REAL300004570870	0	46	0.0	-73.95	360.19	6.17	-67.78
CC1=C(C(=O)[O-])C=CC=C1C(=O)N1CCC(C[NH+]2CCOCC2)C1	REAL300004570871	1	48	0.0	-82.63	360.00	8.03	-74.60
O=C([O-])C1=CC=C(C=CC(=O)N2CCC(C[NH+]3CCOCC3)C2)C=N1	REAL300004570872	0	48	0.0	-83.28	378.83	7.31	-75.97
C=C1CCC1(C(=O)[O-])C(=O)N1CCC(C[NH+]2CCOCC2)C1	REAL300004570873	0	46	0.0	-67.45	340.42	6.75	-60.70
O=C([O-])C1=CSC(C(=O)N2CCC(C[NH+]3CCOCC3)C2)=C1	REAL300004570874	1	42	0.0	-86.77	336.48	6.61	-80.16
O=C([O-])[C@H]1[C@@H]2CC[C@@H](O2)[C@H]1C(=O)N1CCC(C[NH+]2CCOCC2)C1	REAL300004570875	0	50	0.0	-77.38	368.86	6.02	-71.36
O=C([O-])C1=CC=CC2=C(C(=O)N3CCC(C[NH+]4CCOCC4)C3)C=CC=C12	REAL300004570876	1	51	0.0	-83.15	385.81	9.62	-73.53
CC(C)[C@]1(C(=O)N2CCC(C[NH+]3CCOCC3)C2)C[C@H]1C(=O)[O-]	REAL300004570877	0	51	0.0	-68.72	369.04	7.56	-61.16
CC1=CC(C(=O)[O-])=CC=C1CC(=O)N1CCC(C[NH+]2CCOCC2)C1	REAL300004570878	0	51	0.0	-92.91	390.75	9.10	-83.81
O=C([O-])C1=CSC(CC(=O)N2CCC(C[NH+]3CCOCC3)C2)=C1	REAL300004570879	0	45	0.0	-89.29	365.62	7.77	-81.52
O=C([O-])C1=CC=C(CC(=O)N2CCC(C[NH+]3CCOCC3)C2)C=C1F	REAL300004570880	0	48	0.0	-94.19	378.61	8.67	-85.52
CC1(C)[C@H](C(=O)[O-])[C@@H]1C(=O)N1CCC(C[NH+]2CCOCC2)C1	REAL300004570881	0	48	0.0	-78.88	355.44	7.44	-71.44
O=C([O-])C1=C2CCCCC2=C(C(=O)N2CCC(C[NH+]3CCOCC3)C2)S1	REAL300004570882	1	52	0.0	-77.34	392.37	9.14	-68.20
O=C([O-])C12CCC(C(=O)N3CCC(C[NH+]4CCOCC4)C3)(CC1)CC2	REAL300004570883	0	55	0.0	-83.13	381.95	8.25	-74.88
CC1=CC=C(CCN(CC(F)(F)F)C(=O)C[N@@H+]2CCCC(C(=O)[O-])C2)C=C1	REAL300004570947	1	52	0.0	-50.79	410.59	12.11	-38.68
CC1=CC=C(CCN(CC(F)(F)F)C(=O)C[N@H+]2CCCC(C(=O)[O-])C2)C=C1	REAL300004570947	1	52	0.0	-46.80	405.14	12.14	-34.66
CC(C1=CC=C(Cl)C=C1)N1CCN(C(=O)C[N@@H+]2CCCC(C(=O)[O-])C2)CC1	REAL300004571136	0	55	0.0	-48.25	421.58	10.09	-38.16
CC(C1=CC=C(Cl)C=C1)N1CCN(C(=O)C[N@H+]2CCCC(C(=O)[O-])C2)CC1	REAL300004571136	1	55	0.0	-44.44	412.74	9.61	-34.83
O=C([O-])C1=C(C[NH+]2CCN(C(=O)C3=CC=CC(F)=C3)CC2)C2=CC=CC=C2S1	REAL300004571171	1	47	0.0	-45.67	378.62	11.38	-34.29
CC1CC1C(=O)N1CC[NH+](CC2=C(C(=O)[O-])SC3=CC=CC=C32)CC1	REAL300004571172	1	47	0.0	-44.95	362.67	10.91	-34.04
CC1=CC=C(C(=O)N2CC[NH+](CC3=C(C(=O)[O-])SC4=CC=CC=C43)CC2)O1	REAL300004571173	1	47	0.0	-46.34	375.26	10.52	-35.82
O=C([O-])C1=C(C[NH+]2CCN(C(=O)C3CCCC3)CC2)C2=CC=CC=C2S1	REAL300004571174	1	50	0.0	-44.64	376.54	11.17	-33.47
CC1=CC=CC=C1C(=O)N1CC[NH+](CC2=C(C(=O)[O-])SC3=CC=CC=C32)CC1	REAL300004571175	1	50	0.0	-48.35	391.05	12.03	-36.32
O=C([O-])C1=C(C[NH+]2CCN(C(=O)C3=CC=C(F)C=C3)CC2)C2=CC=CC=C2S1	REAL300004571176	1	47	0.0	-49.67	378.17	11.47	-38.20
CCCCC(=O)N1CC[NH+](CC2=C(C(=O)[O-])SC3=CC=CC=C32)CC1	REAL300004571177	1	49	0.0	-44.62	379.95	11.03	-33.59
O=C([O-])C1=C(C[NH+]2CCN(C(=O)C3=CC=CO3)CC2)C2=CC=CC=C2S1	REAL300004571178	1	44	0.0	-47.21	353.71	9.83	-37.38
O=C([O-])C1=C(C[NH+]2CCN(C(=O)C3CCCCC3)CC2)C2=CC=CC=C2S1	REAL300004571179	1	53	0.0	-44.23	400.51	11.88	-32.35
CCCCCC(=O)N1CC[NH+](CC2=C(C(=O)[O-])SC3=CC=CC=C32)CC1	REAL300004571180	1	52	0.0	-44.58	401.45	11.81	-32.77
CC(=O)N1CC[NH+](CC2=C(C(=O)[O-])SC3=CC=CC=C32)CC1	REAL300004571181	1	40	0.0	-45.95	316.73	8.70	-37.25
CCOCC(=O)N1CC[NH+](CC2=C(C(=O)[O-])SC3=CC=CC=C32)CC1	REAL300004571182	1	47	0.0	-47.92	371.53	9.83	-38.09
O=C([O-])C1=C(C[NH+]2CCN(C(=O)C3CCCO3)CC2)C2=CC=CC=C2S1	REAL300004571183	1	48	0.0	-47.35	369.34	9.84	-37.51
CC(C(=O)N1CC[NH+](CC2=C(C(=O)[O-])SC3=CC=CC=C32)CC1)N1C=CC=N1	REAL300004571184	1	50	0.0	-54.66	394.60	10.10	-44.56
CN1N=CC=C1C(=O)N1CC[NH+](CC2=C(C(=O)[O-])SC3=CC=CC=C32)CC1	REAL300004571185	1	47	0.0	-50.69	369.36	9.15	-41.54
CC1=NN(C)C(C(=O)N2CC[NH+](CC3=C(C(=O)[O-])SC4=CC=CC=C43)CC2)=C1	REAL300004571186	1	50	0.0	-45.59	393.67	9.79	-35.80
O=C([O-])C1=C(C[NH+]2CCN(C(=O)C3=CC=NC=C3)CC2)C2=CC=CC=C2S1	REAL300004571187	1	46	0.0	-50.68	367.45	9.67	-41.01
O=C([O-])C1=C(C[NH+]2CCN(C(=O)C3=CC=CN=C3)CC2)C2=CC=CC=C2S1	REAL300004571188	1	46	0.0	-44.58	368.57	9.49	-35.09
CC1=CC=C(C(=O)N2CC[NH+](CC3=C(C(=O)[O-])SC4=CC=CC=C43)CC2)N1C	REAL300004571190	1	51	0.0	-47.63	394.32	11.36	-36.27
CC1=CC(C(=O)N2CC[NH+](CC3=C(C(=O)[O-])SC4=CC=CC=C43)CC2)=NO1	REAL300004571191	1	46	0.0	-48.81	369.81	10.12	-38.69
CC1=CN(CC(=O)N2CC[NH+](CC3=C(C(=O)[O-])SC4=CC=CC=C43)CC2)N=C1	REAL300004571192	1	50	0.0	-50.69	399.11	10.50	-40.19
O=C([O-])C1=C(C[NH+]2CCN(C(=O)C3=COC=C3)CC2)C2=CC=CC=C2S1	REAL300004571193	1	44	0.0	-45.95	354.53	9.43	-36.52
CC(=O)NCCC(=O)N1CC[NH+](CC2=C(C(=O)[O-])SC3=CC=CC=C32)CC1	REAL300004571194	1	50	0.0	-53.20	397.46	7.80	-45.40
CC1(C(=O)N2CC[NH+](CC3=C(C(=O)[O-])SC4=CC=CC=C43)CC2)CCCC1	REAL300004571195	1	53	0.0	-43.56	390.28	11.43	-32.13
CC1=C(C(=O)N2CC[NH+](CC3=C(C(=O)[O-])SC4=CC=CC=C43)CC2)C=NN1C	REAL300004571196	1	50	0.0	-50.36	393.46	9.69	-40.67
CC(C)(C)CCC(=O)N1CC[NH+](CC2=C(C(=O)[O-])SC3=CC=CC=C32)CC1	REAL300004571197	1	55	0.0	-44.30	413.69	11.94	-32.36
O=C([O-])C1=C(C[NH+]2CCN(C(=O)CCC3CC3)CC2)C2=CC=CC=C2S1	REAL300004571198	1	50	0.0	-45.42	390.15	11.81	-33.61
O=C([O-])C1=C(C[NH+]2CCN(C(=O)CCN3C=CC=C3)CC2)C2=CC=CC=C2S1	REAL300004571199	1	51	0.0	-47.06	404.18	12.36	-34.70
CC1(C(=O)N2CC[NH+](CC3=C(C(=O)[O-])SC4=CC=CC=C43)CC2)CCCO1	REAL300004571200	1	51	0.0	-49.79	385.89	9.80	-39.99
CCC1=C(C(=O)N2CC[NH+](CC3=C(C(=O)[O-])SC4=CC=CC=C43)CC2)N=CO1	REAL300004571201	1	49	0.0	-42.20	390.74	8.93	-33.27
O=C([O-])C1=C(C[NH+]2CCN(C(=O)C3CC34CCCC4)CC2)C2=CC=CC=C2S1	REAL300004571202	1	54	0.0	-44.84	411.04	12.57	-32.27
CC1=NN(C)C=C1C(=O)N1CC[NH+](CC2=C(C(=O)[O-])SC3=CC=CC=C32)CC1	REAL300004571203	1	50	0.0	-53.79	396.14	9.80	-43.99
CC(C)C(C)C(=O)N1CC[NH+](CC2=C(C(=O)[O-])SC3=CC=CC=C32)CC1	REAL300004571204	1	52	0.0	-45.62	393.46	11.11	-34.51
O=C([O-])C1=C(C[NH+]2CCN(C(=O)COCC3CC3)CC2)C2=CC=CC=C2S1	REAL300004571205	1	51	0.0	-49.21	405.29	11.37	-37.84
CC1=CC=CC(C(=O)N2CC[NH+](CC3=C(C(=O)[O-])SC4=CC=CC=C43)CC2)=C1	REAL300004571206	1	50	0.0	-43.51	393.61	11.97	-31.54
O=C([O-])C1=C(C[NH+]2CCN(C(=O)CCN3C=NC=N3)CC2)C2=CC=CC=C2S1	REAL300004571208	1	49	0.0	-51.08	394.13	11.91	-39.17
CCC=C(C)C(=O)N1CC[NH+](CC2=C(C(=O)[O-])SC3=CC=CC=C32)CC1	REAL300004571209	1	50	0.0	-44.37	392.85	11.29	-33.08
CCC(C)C(=O)N1CC[NH+](CC2=C(C(=O)[O-])SC3=CC=CC=C32)CC1	REAL300004571210	1	49	0.0	-45.63	376.04	10.56	-35.07
COCCCC(=O)N1CC[NH+](CC2=C(C(=O)[O-])SC3=CC=CC=C32)CC1	REAL300004571211	1	50	0.0	-46.87	392.13	9.32	-37.55
CCOC(C)C(=O)N1CC[NH+](CC2=C(C(=O)[O-])SC3=CC=CC=C32)CC1	REAL300004571212	1	50	0.0	-49.25	389.79	10.26	-38.99
CCOCCCC(=O)N1CC[NH+](CC2=C(C(=O)[O-])SC3=CC=CC=C32)CC1	REAL300004571213	1	53	0.0	-46.81	413.98	10.28	-36.53
CC(C)OCCC(=O)N1CC[NH+](CC2=C(C(=O)[O-])SC3=CC=CC=C32)CC1	REAL300004571214	1	53	0.0	-45.83	412.78	10.30	-35.53
CCN1C=C(C(=O)N2CC[NH+](CC3=C(C(=O)[O-])SC4=CC=CC=C43)CC2)C=N1	REAL300004571215	1	50	0.0	-46.04	398.71	10.02	-36.02
CC1=CC(C)=C(C(=O)N2CC[NH+](CC3=C(C(=O)[O-])SC4=CC=CC=C43)CC2)O1	REAL300004571216	1	50	0.0	-46.69	393.46	11.34	-35.35
CSC=CC(=O)N1CC[NH+](CC2=C(C(=O)[O-])SC3=CC=CC=C32)CC1	REAL300004571217	1	45	0.0	-45.59	371.49	10.39	-35.20
CCC1(C(=O)N2CC[NH+](CC3=C(C(=O)[O-])SC4=CC=CC=C43)CC2)CCC1	REAL300004571218	1	53	0.0	-43.42	394.72	11.44	-31.98
CC(CC(=O)N1CC[NH+](CC2=C(C(=O)[O-])SC3=CC=CC=C32)CC1)C1CC1	REAL300004571219	1	53	0.0	-45.09	405.10	12.30	-32.79
CSCC(C)C(=O)N1CC[NH+](CC2=C(C(=O)[O-])SC3=CC=CC=C32)CC1	REAL300004571220	1	50	0.0	-44.64	397.58	11.13	-33.51
CCOC(CC)C(=O)N1CC[NH+](CC2=C(C(=O)[O-])SC3=CC=CC=C32)CC1	REAL300004571221	1	53	0.0	-48.62	405.54	10.84	-37.78
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CCC(CC)C(=O)N1CC[NH+](CC2=C(C(=O)[O-])SC3=CC=CC=C32)CC1	REAL300004571229	1	52	0.0	-44.42	393.25	11.34	-33.08
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CC(C)(C)C(=O)N1CC[NH+](CC2=C(C(=O)[O-])SC3=CC=CC=C32)CC1	REAL300004571249	1	49	0.0	-44.68	365.26	10.06	-34.62
CC(C)C(=O)N1CC[NH+](CC2=C(C(=O)[O-])SC3=CC=CC=C32)CC1	REAL300004571250	1	46	0.0	-44.18	356.07	10.00	-34.18
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CC(C)CCC(=O)N1CC[NH+](CC2=C(C(=O)[O-])SC3=CC=CC=C32)CC1	REAL300004571278	1	52	0.0	-44.44	397.52	11.53	-32.91
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CC1=CC=CC(C(=O)N2CC[NH+](CC3=C(C(=O)[O-])SC4=CC=CC=C43)CC2)=N1	REAL300004571280	1	49	0.0	-50.62	388.09	11.12	-39.50
CC1=CC=C(C(=O)N2CC[NH+](CC3=C(C(=O)[O-])SC4=CC=CC=C43)CC2)C=C1	REAL300004571281	1	50	0.0	-49.07	393.14	12.07	-37.00
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CC=C(C)C(=O)N1CC[NH+](CC2=C(C(=O)[O-])SC3=CC=CC=C32)CC1	REAL300004571283	1	47	0.0	-45.19	361.07	10.37	-34.82
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CC(C)SCC(=O)N1CC[NH+](CC2=C(C(=O)[O-])SC3=CC=CC=C32)CC1	REAL300004571285	1	50	0.0	-46.89	399.76	11.46	-35.43
CSCCC(=O)N1CC[NH+](CC2=C(C(=O)[O-])SC3=CC=CC=C32)CC1	REAL300004571286	1	47	0.0	-45.66	381.69	10.72	-34.94
CC(=CC(=O)N1CC[NH+](CC2=C(C(=O)[O-])SC3=CC=CC=C32)CC1)C1CC1	REAL300004571287	1	51	0.0	-44.99	393.59	12.16	-32.83
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CC(C)OCC(=O)N1CC[NH+](CC2=C(C(=O)[O-])SC3=CC=CC=C32)CC1	REAL300004571290	1	50	0.0	-47.67	391.81	10.56	-37.11
CCC(OC)C(=O)N1CC[NH+](CC2=C(C(=O)[O-])SC3=CC=CC=C32)CC1	REAL300004571291	1	50	0.0	-48.69	383.86	9.91	-38.78
COC(C)CC(=O)N1CC[NH+](CC2=C(C(=O)[O-])SC3=CC=CC=C32)CC1	REAL300004571292	1	50	0.0	-46.58	389.77	10.06	-36.52
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O=C([O-])C1=C(C[NH+]2CCN(C(=O)[C@@H]3CC=CCC3)CC2)C2=CC=CC=C2S1	REAL300004571611	1	51	0.0	-46.88	392.63	11.81	-35.07
CC1=CC=NC(C(=O)N2CC[NH+](CC3=C(C(=O)[O-])SC4=CC=CC=C43)CC2)=N1	REAL300004571612	1	48	0.0	-46.10	388.47	9.95	-36.15
O=C([O-])C1=C(C[NH+]2CCN(C(=O)CCC3=NNC=C3)CC2)C2=CC=CC=C2S1	REAL300004571613	1	50	0.0	-47.79	400.34	9.57	-38.22
CCSCC(=O)N1CC[NH+](CC2=C(C(=O)[O-])SC3=CC=CC=C32)CC1	REAL300004571614	1	47	0.0	-47.11	381.48	10.83	-36.28
CC1CCC(C(=O)N2CC[NH+](CC3=C(C(=O)[O-])SC4=CC=CC=C43)CC2)O1	REAL300004571615	1	51	0.0	-46.25	390.40	10.66	-35.59
O=C([O-])C1=C(C[NH+]2CCN(C(=O)C[C@@H]3CC=CCC3)CC2)C2=CC=CC=C2S1	REAL300004571616	1	54	0.0	-56.63	408.96	12.63	-44.00
CCC1=CNC(C(=O)N2CC[NH+](CC3=C(C(=O)[O-])SC4=CC=CC=C43)CC2)=C1	REAL300004571617	1	51	0.0	-45.71	401.63	11.16	-34.55
CC1=CCC(C(=O)N2CC[NH+](CC3=C(C(=O)[O-])SC4=CC=CC=C43)CC2)CC1	REAL300004571618	1	54	0.0	-54.85	410.21	12.37	-42.48
O=C([O-])C1=C(C[NH+]2CCN(C(=O)CC34CC(C3)C4)CC2)C2=CC=CC=C2S1	REAL300004571619	1	51	0.0	-44.80	390.75	12.22	-32.58
CCC=CC=CC(=O)N1CC[NH+](CC2=C(C(=O)[O-])SC3=CC=CC=C32)CC1	REAL300004571620	1	51	0.0	-45.07	405.73	12.27	-32.80
O=C([O-])C1=C(C[NH+]2CCN(C(=O)CC3CC=CC3)CC2)C2=CC=CC=C2S1	REAL300004571621	1	51	0.0	-45.78	393.14	12.00	-33.78
CC1=CC(C(=O)N2CC[NH+](CC3=C(C(=O)[O-])SC4=CC=CC=C43)CC2)=CN1	REAL300004571622	1	48	0.0	-46.37	380.39	9.77	-36.60
O=C([O-])C1=C(C[NH+]2CCN(C(=O)CCCCCF)CC2)C2=CC=CC=C2S1	REAL300004571623	1	52	0.0	-46.31	408.04	11.95	-34.36
CN1N=NC=C1CC(=O)N1CC[NH+](CC2=C(C(=O)[O-])SC3=CC=CC=C32)CC1	REAL300004571624	1	49	0.0	-56.36	391.43	8.77	-47.59
O=C([O-])C1=C(C[NH+]2CCN(C(=O)[C@]34C[C@H]3[C@H](F)C4)CC2)C2=CC=CC=C2S1	REAL300004571625	1	48	0.0	-46.31	380.27	11.40	-34.91
O=C([O-])C1=C(C[NH+]2CCN(C(=O)CC3CC4CC4C3)CC2)C2=CC=CC=C2S1	REAL300004571626	1	54	0.0	-45.35	410.95	12.86	-32.49
C=CC1(C(=O)N2CC[NH+](CC3=C(C(=O)[O-])SC4=CC=CC=C43)CC2)CCC1	REAL300004571627	1	51	0.0	-44.22	383.99	11.79	-32.43
C[C@@H]1C[C@]2(C(=O)N3CC[NH+](CC4=C(C(=O)[O-])SC5=CC=CC=C54)CC3)C[C@H]12	REAL300004571628	1	51	0.0	-46.49	395.46	11.89	-34.60
CO[C@H](C)C(=O)N1CC[NH+](CC2=C(C(=O)[O-])SC3=CC=CC=C32)CC1	REAL300004571629	1	47	0.0	-47.80	365.01	9.32	-38.48
O=C([O-])C1=C(C[NH+]2CCN(C(=O)[C@@H]3CC[C@@H]4C[C@@H]43)CC2)C2=CC=CC=C2S1	REAL300004571630	1	51	0.0	-47.00	388.00	11.83	-35.17
CC1=CC=NC(C(=O)N2CC[NH+](CC3=C(C(=O)[O-])SC4=CC=CC=C43)CC2)=C1	REAL300004571631	1	49	0.0	-45.41	388.10	11.23	-34.18
CC1=CC(C(=O)N2CC[NH+](CC3=C(C(=O)[O-])SC4=CC=CC=C43)CC2)=NN1C	REAL300004571632	1	50	0.0	-48.38	395.22	10.38	-38.00
CC1=CC=C(C(=O)N2CC[NH+](CC3=C(C(=O)[O-])SC4=CC=CC=C43)CC2)N1	REAL300004571633	1	48	0.0	-50.43	378.10	10.30	-40.13
O=C([O-])C1=C(C[NH+]2CCN(C(=O)C3CC3(F)F)CC2)C2=CC=CC=C2S1	REAL300004571634	1	44	0.0	-50.89	360.03	10.34	-40.55
O=C([O-])C1=C(C[NH+]2CCN(C(=O)CC3CC4(CC4)C3)CC2)C2=CC=CC=C2S1	REAL300004571635	1	54	0.0	-45.63	417.22	12.93	-32.70
O=C([O-])C1=C(C[NH+]2CCN(C(=O)CC3=CN=CN=C3)CC2)C2=CC=CC=C2S1	REAL300004571636	1	48	0.0	-53.48	388.72	10.40	-43.08
O=C([O-])C1=C(C[NH+]2CCN(C(=O)[C@@H]3CC3(F)F)CC2)C2=CC=CC=C2S1	REAL300004571637	1	44	0.0	-52.26	361.28	10.41	-41.85
O=C([O-])C1=C(C[NH+]2CCN(C(=O)[C@H]3CC3(F)F)CC2)C2=CC=CC=C2S1	REAL300004571638	1	44	0.0	-50.18	360.91	10.41	-39.77
C[C@@H]1C[C@@]2(C(=O)N3CC[NH+](CC4=C(C(=O)[O-])SC5=CC=CC=C54)CC3)C[C@@H]12	REAL300004571639	1	51	0.0	-44.89	394.69	11.96	-32.93
O=C([O-])C1=C(C[NH+]2CCN(C(=O)C(F)C3CCC3)CC2)C2=CC=CC=C2S1	REAL300004571640	1	50	0.0	-49.44	386.37	11.47	-37.97
O=C([O-])C1=C(C[NH+]2CCN(C(=O)C34CC(C3)OC4)CC2)C2=CC=CC=C2S1	REAL300004571641	1	49	0.0	-47.39	374.75	8.99	-38.40
C[C@H]1C(C(=O)N2CC[NH+](CC3=C(C(=O)[O-])SC4=CC=CC=C43)CC2)[C@H]1C	REAL300004571642	1	50	0.0	-44.97	388.12	11.42	-33.55
C[C@@H]1OCC[C@@H]1C(=O)N1CC[NH+](CC2=C(C(=O)[O-])SC3=CC=CC=C32)CC1	REAL300004571643	1	51	0.0	-47.17	383.17	9.07	-38.10
O=C([O-])C1=C(C[NH+]2CCN(C(=O)[C@@H]3C[C@@H]3C(F)F)CC2)C2=CC=CC=C2S1	REAL300004571644	1	47	0.0	-46.53	370.06	11.13	-35.40
CC1(C(=O)N2CC[NH+](CC3=C(C(=O)[O-])SC4=CC=CC=C43)CC2)C=CCCC1	REAL300004571645	1	54	0.0	-53.75	398.61	11.83	-41.92
O=C([O-])C1=C(C[NH+]2CCN(C(=O)C3(C4CCC4)CC3)CC2)C2=CC=CC=C2S1	REAL300004571646	1	54	0.0	-56.99	401.06	12.28	-44.71
O=C([O-])C1=C(C[NH+]2CCN(C(=O)CN3C=NC=N3)CC2)C2=CC=CC=C2S1	REAL300004571647	1	46	0.0	-52.78	372.02	11.26	-41.52
O=C([O-])C1=C(C[NH+]2CCN(C(=O)C3C4C5CC3CC54)CC2)C2=CC=CC=C2S1	REAL300004571648	1	52	0.0	-46.48	390.67	12.15	-34.33
CC1=CC(C(=O)N2CC[NH+](CC3=C(C(=O)[O-])SC4=CC=CC=C43)CC2)=CN=N1	REAL300004571649	1	48	0.0	-46.96	383.93	9.01	-37.95
CC1=CC(C(=O)N2CC[NH+](CC3=C(C(=O)[O-])SC4=CC=CC=C43)CC2)=CN1C	REAL300004571650	1	51	0.0	-46.20	400.13	11.39	-34.81
CC(NC(=O)C1=CC=C(C(=O)[O-])C=C1)C1([NH+]2CCOCC2)CCCC1	REAL300004571677	1	51	0.0	-72.40	366.18	7.90	-64.50
CC(NC(=O)C1=CC=CC(OCC(=O)[O-])=C1)C1([NH+]2CCOCC2)CCCC1	REAL300004571678	1	55	0.0	-77.58	397.27	8.17	-69.41
CC(NC(=O)C1=CC=CC(C(=O)[O-])=C1)C1([NH+]2CCOCC2)CCCC1	REAL300004571679	1	51	0.0	-80.34	366.19	7.90	-72.44
CC(NC(=O)C1=CC=C(C(=O)[O-])S1)C1([NH+]2CCOCC2)CCCC1	REAL300004571680	1	48	0.0	-66.49	358.02	7.04	-59.45
CC(NC(=O)C1=CC=CC(C(=O)[O-])=N1)C1([NH+]2CCOCC2)CCCC1	REAL300004571681	1	50	0.0	-62.65	364.30	6.18	-56.47
CC(NC(=O)CCC1=CC=C(C(=O)[O-])C=C1)C1([NH+]2CCOCC2)CCCC1	REAL300004571682	0	57	0.0	-76.59	412.26	9.38	-67.21
CC(NC(=O)C1=CC=NC(C(=O)[O-])=C1)C1([NH+]2CCOCC2)CCCC1	REAL300004571683	1	50	0.0	-82.82	362.28	6.13	-76.69
CC(NC(=O)C=CC1=CC=C(C(=O)[O-])C=C1)C1([NH+]2CCOCC2)CCCC1	REAL300004571684	0	55	0.0	-76.24	400.71	9.10	-67.14
CC(NC(=O)C1=CC(C(=O)[O-])=CC([N+](=O)[O-])=C1)C1([NH+]2CCOCC2)CCCC1	REAL300004571685	1	53	0.0	-60.93	394.35	8.57	-52.36
CC(NC(=O)C1=CC(C(=O)[O-])=CC([N+](=O)[O-])=C1)C1([NH+]2CCOCC2)CCCC1	REAL300004571686	1	53	0.0	-60.93	394.35	8.57	-52.36
CC(NC(=O)C1=CC=C(C(=O)[O-])O1)C1([NH+]2CCOCC2)CCCC1	REAL300004571687	1	48	0.0	-62.70	350.16	6.27	-56.43
CC(NC(=O)CCC1=CC=CC=C1C(=O)[O-])C1([NH+]2CCOCC2)CCCC1	REAL300004571688	0	57	0.0	-67.58	403.86	9.13	-58.45
CC(NC(=O)CC1=CC=CC(C(=O)[O-])=C1)C1([NH+]2CCOCC2)CCCC1	REAL300004571689	0	54	0.0	-79.49	390.86	8.56	-70.93
CC(NC(=O)C1CCCC(C(=O)[O-])C1)C1([NH+]2CCOCC2)CCCC1	REAL300004571690	0	57	0.0	-77.80	385.24	7.95	-69.85
CC(NC(=O)C1=CC=C(C(=O)[O-])N=C1)C1([NH+]2CCOCC2)CCCC1	REAL300004571691	1	50	0.0	-72.69	362.07	6.12	-66.57
CC(NC(=O)C1=CC=C(C(=O)[O-])C=N1)C1([NH+]2CCOCC2)CCCC1	REAL300004571692	1	50	0.0	-64.00	361.13	6.15	-57.85
CC(NC(=O)CC(C)(C)CC(=O)[O-])C1([NH+]2CCOCC2)CCCC1	REAL300004571693	0	56	0.0	-69.66	375.35	7.33	-62.33
CC(NC(=O)C1=CC=C(C(=O)[O-])C=C1F)C1([NH+]2CCOCC2)CCCC1	REAL300004571694	1	51	0.0	-72.10	370.71	7.96	-64.14
CC(NC(=O)C1=CN=C(C(=O)[O-])C=N1)C1([NH+]2CCOCC2)CCCC1	REAL300004571695	1	49	0.0	-66.32	359.18	4.32	-62.00
CC(NC(=O)[C@H]1CC[C@H](C(=O)[O-])CC1)C1([NH+]2CCOCC2)CCCC1	REAL300004571696	0	57	0.0	-71.69	391.84	8.31	-63.38
CC(NC(=O)C1CCC(C(=O)[O-])CC1)C1([NH+]2CCOCC2)CCCC1	REAL300004571697	0	57	0.0	-73.24	385.79	7.99	-65.25
CC(NC(=O)CC1=CC=C(C(=O)[O-])C=C1)C1([NH+]2CCOCC2)CCCC1	REAL300004571698	0	54	0.0	-81.63	390.86	8.57	-73.06
CC(NC(=O)CN1C=C(C(=O)[O-])N=N1)C1([NH+]2CCOCC2)CCCC1	REAL300004571699	0	50	0.0	-83.33	366.48	4.21	-79.12
CC1=NC(C(=O)NC(C)C2([NH+]3CCOCC3)CCCC2)=CC=C1C(=O)[O-]	REAL300004571700	1	53	0.0	-63.96	377.42	6.68	-57.28
CC(NC(=O)C1=CC=C(C(=O)[O-])C=C1)C1([NH+]2CCOCC2)CCCC1	REAL300004571701	1	51	0.0	-72.40	366.18	7.90	-64.50
CC(NC(=O)[C@H]1CC[C@@H](C(=O)[O-])C1)C1([NH+]2CCOCC2)CCCC1	REAL300004571702	0	54	0.0	-76.16	374.63	7.70	-68.46
CC(NC(=O)C1=CC=CC(CC(=O)[O-])=C1)C1([NH+]2CCOCC2)CCCC1	REAL300004571703	1	54	0.0	-74.14	388.37	8.66	-65.48
CC(NC(=O)C1=C(CC(=O)[O-])OC=C1)C1([NH+]2CCOCC2)CCCC1	REAL300004571704	1	51	0.0	-72.34	368.64	6.82	-65.52
CC1=COC(CC(=O)[O-])=C1C(=O)NC(C)C1([NH+]2CCOCC2)CCCC1	REAL300004571705	1	54	0.0	-71.01	395.48	7.43	-63.58
CC(NC(=O)C1=CC(C(=O)[O-])=CC=N1)C1([NH+]2CCOCC2)CCCC1	REAL300004571706	1	50	0.0	-69.68	363.79	6.19	-63.49
CC(NC(=O)CC1CCC(C(=O)[O-])CC1)C1([NH+]2CCOCC2)CCCC1	REAL300004571707	0	60	0.0	-67.05	400.18	8.57	-58.48
CC(NC(=O)CC(C)(C)CC(=O)[O-])C1([NH+]2CCOCC2)CCCC1	REAL300004571708	0	56	0.0	-69.66	375.35	7.33	-62.33
CC(NC(=O)CCCC(=O)[O-])C1([NH+]2CCOCC2)CCCC1	REAL300004571709	0	50	0.0	-72.18	352.99	6.50	-65.68
CC(CC(=O)[O-])CC(=O)NC(C)C1([NH+]2CCOCC2)CCCC1	REAL300004571710	0	53	0.0	-71.38	365.60	6.95	-64.43
CC(NC(=O)C1=CC=NC2=C(C(=O)[O-])C=NN21)C1([NH+]2CCOCC2)CCCC1	REAL300004571711	1	53	0.0	-76.10	388.06	7.20	-68.90
CC(NC(=O)C1=C(CC(=O)[O-])C2=CC=CC=C2N1)C1([NH+]2CCOCC2)CCCC1	REAL300004571712	1	58	0.0	-77.42	418.32	8.61	-68.81
CC(NC(=O)C1=NOC(C(=O)[O-])=C1)C1([NH+]2CCOCC2)CCCC1	REAL300004571713	1	47	0.0	-61.94	347.06	5.47	-56.47
CC1=C(C(=O)NC(C)C2([NH+]3CCOCC3)CCCC2)C=C(C(=O)[O-])O1	REAL300004571714	1	51	0.0	-66.45	369.31	7.05	-59.40
CC1=C(C(=O)[O-])OC(C(=O)NC(C)C2([NH+]3CCOCC3)CCCC2)=C1	REAL300004571715	1	51	0.0	-63.06	368.07	6.85	-56.21
CC(NC(=O)CN1C=C(C(=O)[O-])C=N1)C1([NH+]2CCOCC2)CCCC1	REAL300004571716	0	51	0.0	-78.88	372.92	6.05	-72.83
CC(NC(=O)C1=CC=C(C=CC(=O)[O-])O1)C1([NH+]2CCOCC2)CCCC1	REAL300004571717	1	52	0.0	-66.06	383.27	7.46	-58.60
CC(NC(=O)C1=CC=C(OCC(=O)[O-])C=C1)C1([NH+]2CCOCC2)CCCC1	REAL300004571718	1	55	0.0	-71.96	395.45	8.23	-63.73
CC(NC(=O)CCSCC(=O)[O-])C1([NH+]2CCOCC2)CCCC1	REAL300004571719	0	51	0.0	-69.00	376.02	7.09	-61.91
CC(NC(=O)C1=CC=C(C(=O)[O-])C=N1)C1([NH+]2CCOCC2)CCCC1	REAL300004571720	1	50	0.0	-64.00	361.13	6.15	-57.85
CC(NC(=O)COCC(=O)[O-])C1([NH+]2CCOCC2)CCCC1	REAL300004571721	1	48	0.0	-74.17	345.12	5.75	-68.42
CC(NC(=O)C1=CC(C(=O)[O-])=NN1C)C1([NH+]2CCOCC2)CCCC1	REAL300004571722	1	51	0.0	-71.74	368.62	5.58	-66.16
CC(NC(=O)[C@H]1C[C@@H](C)[C@H](C(=O)[O-])O1)C1([NH+]2CCOCC2)CCCC1	REAL300004571723	1	55	0.0	-77.22	388.42	7.64	-69.58
CC(NC(=O)C1=CC=C(CC(=O)[O-])C=C1)C1([NH+]2CCOCC2)CCCC1	REAL300004571724	1	54	0.0	-69.17	388.37	8.68	-60.49
CC(NC(=O)C1=CC=C(C=CC(=O)[O-])C=C1)C1([NH+]2CCOCC2)CCCC1	REAL300004571725	1	55	0.0	-73.94	396.53	9.24	-64.70
CC(NC(=O)C=CC1=CC(C(=O)[O-])=CO1)C1([NH+]2CCOCC2)CCCC1	REAL300004571726	0	52	0.0	-72.42	385.26	7.35	-65.07
CC(NC(=O)COCC1=C(C(=O)[O-])N=CO1)C1([NH+]2CCOCC2)CCCC1	REAL300004571727	1	54	0.0	-79.64	398.96	3.64	-76.00
CC(NC(=O)C=CC1=CC=C(C(=O)[O-])O1)C1([NH+]2CCOCC2)CCCC1	REAL300004571728	0	52	0.0	-69.20	386.79	7.72	-61.48
CC(NC(=O)[C@H]1CC[C@@H](C(=O)[O-])C1)C1([NH+]2CCOCC2)CCCC1	REAL300004571729	0	54	0.0	-76.16	374.63	7.70	-68.46
CC1=CC=C(C(=O)NC(C)C2([NH+]3CCOCC3)CCCC2)C=C1C(=O)[O-]	REAL300004571730	1	54	0.0	-79.89	382.55	8.44	-71.45
CC(NC(=O)C1=CN=CC(C(=O)[O-])=C1)C1([NH+]2CCOCC2)CCCC1	REAL300004571731	1	50	0.0	-72.85	361.35	6.10	-66.75
CC1=NC=C(C(=O)[O-])C=C1C(=O)NC(C)C1([NH+]2CCOCC2)CCCC1	REAL300004571732	1	53	0.0	-61.64	377.90	6.74	-54.90
CC(NC(=O)CN1C=CC(C(=O)[O-])=N1)C1([NH+]2CCOCC2)CCCC1	REAL300004571733	0	51	0.0	-88.11	372.27	6.06	-82.05
CC(NC(=O)CCCN1C=CC(C(=O)[O-])=N1)C1([NH+]2CCOCC2)CCCC1	REAL300004571734	0	57	0.0	-88.67	415.88	7.43	-81.24
CC(NC(=O)[C@H]1CC[C@H]1C(=O)[O-])C1([NH+]2CCOCC2)CCCC1	REAL300004571735	0	51	0.0	-56.93	354.04	7.11	-49.82
CC(NC(=O)[C@H]1CC[C@@H](CCC(=O)[O-])O1)C1([NH+]2CCOCC2)CCCC1	REAL300004571736	1	58	0.0	-77.92	410.27	7.83	-70.09
CC(NC(=O)CC[C@@H]1C[C@H](C(=O)[O-])CO1)C1([NH+]2CCOCC2)CCCC1	REAL300004571737	0	58	0.0	-71.15	408.53	6.86	-64.29
CC(NC(=O)[C@H]1CC[C@H]1C(=O)[O-])C1([NH+]2CCOCC2)CCCC1	REAL300004571738	0	51	0.0	-56.93	354.04	7.11	-49.82
CC(NC(=O)[C@H]1C[C@H]1C(=O)[O-])C1([NH+]2CCOCC2)CCCC1	REAL300004571739	0	48	0.0	-66.40	337.46	6.71	-59.69
CC1=C(C(=O)NC(C)C2([NH+]3CCOCC3)CCCC2)OC(C(=O)[O-])=C1	REAL300004571740	1	51	0.0	-63.16	367.96	6.95	-56.21
CC(NC(=O)[C@@H]1C2C=CC(CC2)[C@@H]1C(=O)[O-])C1([NH+]2CCOCC2)CCCC1	REAL300004571741	0	59	0.0	-63.80	390.18	9.39	-54.41
CCC(C(=O)[O-])C(=O)NC(C)C1([NH+]2CCOCC2)CCCC1	REAL300004571742	0	50	0.0	-54.05	342.86	6.40	-47.65
CC(C)C(C(=O)[O-])C(=O)NC(C)C1([NH+]2CCOCC2)CCCC1	REAL300004571743	0	53	0.0	-57.24	364.59	6.89	-50.35
CC(NC(=O)[C@H]1CCCC[C@H]1C(=O)[O-])C1([NH+]2CCOCC2)CCCC1	REAL300004571744	0	57	0.0	-62.87	379.22	8.46	-54.41
CC(NC(=O)C[N@@H+]1CCCC(C(=O)[O-])C1)C1(N2CCOCC2)CCCC1	REAL300004571745	0	59	0.0	-48.38	399.65	6.42	-41.96
CC(NC(=O)C[N@H+]1CCCC(C(=O)[O-])C1)C1(N2CCOCC2)CCCC1	REAL300004571745	1	59	0.0	-48.68	402.26	6.41	-42.27
CC(NC(=O)[C@@H]1C[C@H]1C(=O)[O-])C1([NH+]2CCOCC2)CCCC1	REAL300004571746	0	48	0.0	-68.03	340.10	6.41	-61.62
CC(NC(=O)C1=C(CC(=O)[O-])C2=CC=CC=C2N1)C1([NH+]2CCOCC2)CCCC1	REAL300004571747	1	58	0.0	-77.42	418.32	8.61	-68.81
CC(NC(=O)CN1C=C(C(=O)[O-])C2=CC=CC=C21)C1([NH+]2CCOCC2)CCCC1	REAL300004571748	0	58	0.0	-89.38	424.22	10.03	-79.35
CC(NC(=O)C1CC2(CC2C(=O)[O-])C1)C1([NH+]2CCOCC2)CCCC1	REAL300004571749	0	55	0.0	-65.20	388.58	8.25	-56.95
CC(NC(=O)[C@H]1C[C@@H](C(=O)[O-])C1)C1([NH+]2CCOCC2)CCCC1	REAL300004571750	0	51	0.0	-72.85	355.47	6.86	-65.99
CC(C)[C@@]1(C(=O)[O-])C[C@@H]1C(=O)NC(C)C1([NH+]2CCOCC2)CCCC1	REAL300004571751	0	57	0.0	-69.37	399.72	8.91	-60.46
CC1=CC=C(C(=O)[O-])C=C1C(=O)NC(C)C1([NH+]2CCOCC2)CCCC1	REAL300004571752	1	54	0.0	-63.26	382.26	8.58	-54.68
CC(NC(=O)C1CC(C)(C(=O)[O-])C1)C1([NH+]2CCOCC2)CCCC1	REAL300004571753	0	54	0.0	-69.46	370.85	7.18	-62.28
CC(NC(=O)C1=CC(C(=O)[O-])=NN1)C1([NH+]2CCOCC2)CCCC1	REAL300004571754	1	48	0.0	-76.34	350.05	4.32	-72.02
CC1=C(C(=O)[O-])C=NC=C1C(=O)NC(C)C1([NH+]2CCOCC2)CCCC1	REAL300004571755	1	53	0.0	-71.31	369.38	6.67	-64.64
CCCC(C(=O)[O-])C(=O)NC(C)C1([NH+]2CCOCC2)CCCC1	REAL300004571756	0	53	0.0	-54.25	364.36	7.16	-47.09
CC1=CC(C(=O)[O-])=CC=C1C(=O)NC(C)C1([NH+]2CCOCC2)CCCC1	REAL300004571757	1	54	0.0	-72.96	382.32	8.58	-64.38
CC(NC(=O)C1=CC=C(C(=O)[O-])C=C1Cl)C1([NH+]2CCOCC2)CCCC1	REAL300004571758	1	51	0.0	-70.96	378.67	8.40	-62.56
CC(NC(=O)C1CC2(CC(C(=O)[O-])C2)C1)C1([NH+]2CCOCC2)CCCC1	REAL300004571759	0	58	0.0	-74.06	404.68	8.75	-65.31
COC1=CC(C(=O)[O-])=NC(C(=O)NC(C)C2([NH+]3CCOCC3)CCCC2)=C1	REAL300004571760	1	54	0.0	-60.68	394.04	5.49	-55.19
CC(NC(=O)C1=CC=C(C(=O)[O-])N1C)C1([NH+]2CCOCC2)CCCC1	REAL300004571761	1	52	0.0	-72.40	366.25	7.09	-65.31
CC(NC(=O)C1=CC=C(CCC(=O)[O-])C=C1)C1([NH+]2CCOCC2)CCCC1	REAL300004571762	1	57	0.0	-71.29	409.77	9.48	-61.81
CC(NC(=O)CC1(CC(=O)[O-])CC1)C1([NH+]2CCOCC2)CCCC1	REAL300004571763	0	54	0.0	-62.37	375.91	7.61	-54.76
CC(NC(=O)C1CC2(C1)C(C(=O)[O-])C2(F)F)C1([NH+]2CCOCC2)CCCC1	REAL300004571764	0	55	0.0	-70.27	400.26	8.39	-61.88
CC(NC(=O)C1=CSC(C(=O)[O-])=N1)C1([NH+]2CCOCC2)CCCC1	REAL300004571765	1	47	0.0	-59.80	353.39	5.04	-54.76
COC(C(=O)[O-])C(=O)NC(C)C1([NH+]2CCOCC2)CCCC1	REAL300004571766	1	48	0.0	-59.16	339.10	5.61	-53.55
CC(NC(=O)[C@@]1(C)C[C@H]1C(=O)[O-])C1([NH+]2CCOCC2)CCCC1	REAL300004571767	1	51	0.0	-75.91	355.75	7.96	-67.95
CC1=C(C(=O)NC(C)C2([NH+]3CCOCC3)CCCC2)C=C(C(=O)[O-])S1	REAL300004571768	1	51	0.0	-63.77	375.45	7.75	-56.02
CC(NC(=O)CCC1=CC=CN=C1C(=O)[O-])C1([NH+]2CCOCC2)CCCC1	REAL300004571769	0	56	0.0	-72.19	400.07	7.33	-64.86
CC(NC(=O)/C=C/C1=CC=C(C(=O)[O-])C=C1)C1([NH+]2CCOCC2)CCCC1	REAL300004571770	0	55	0.0	-76.22	400.71	9.10	-67.12
CC(NC(=O)C1=CC2=C(N1)C(C(=O)[O-])=CS2)C1([NH+]2CCOCC2)CCCC1	REAL300004571771	1	52	0.0	-64.91	391.36	6.92	-57.99
CC(NC(=O)C1=CC2=C(C=C(C(=O)[O-])S2)N1)C1([NH+]2CCOCC2)CCCC1	REAL300004571772	1	52	0.0	-74.33	391.55	7.06	-67.27
CC(NC(=O)C1=CC2=C(N1)C(C(=O)[O-])=CO2)C1([NH+]2CCOCC2)CCCC1	REAL300004571773	1	52	0.0	-66.26	382.71	6.05	-60.21
CC1=C(C(=O)[O-])C=CC=C1C(=O)NC(C)C1([NH+]2CCOCC2)CCCC1	REAL300004571774	1	54	0.0	-77.50	373.77	8.42	-69.08
CC(NC(=O)C=CC1=CC=C(C(=O)[O-])N=C1)C1([NH+]2CCOCC2)CCCC1	REAL300004571775	0	54	0.0	-77.72	396.48	7.32	-70.40
CC(NC(=O)C1=CC(C(=O)[O-])=CS1)C1([NH+]2CCOCC2)CCCC1	REAL300004571776	1	48	0.0	-75.90	359.41	6.92	-68.98
CC(NC(=O)[C@@H]1[C@H]2CC[C@H](O2)[C@@H]1C(=O)[O-])C1([NH+]2CCOCC2)CCCC1	REAL300004571777	0	56	0.0	-71.92	379.63	7.02	-64.90
CC(NC(=O)C1=CC=CC2=C(C(=O)[O-])C=CC=C12)C1([NH+]2CCOCC2)CCCC1	REAL300004571778	0	57	0.0	-78.99	402.28	9.94	-69.05
CC(C)[C@]1(C(=O)NC(C)C2([NH+]3CCOCC3)CCCC2)C[C@H]1C(=O)[O-]	REAL300004571779	1	57	0.0	-74.80	388.48	9.07	-65.73
CC1=CC(C(=O)[O-])=CC=C1CC(=O)NC(C)C1([NH+]2CCOCC2)CCCC1	REAL300004571780	0	57	0.0	-83.37	405.10	9.03	-74.34
CC(NC(=O)CC1=CC(C(=O)[O-])=CS1)C1([NH+]2CCOCC2)CCCC1	REAL300004571781	0	51	0.0	-78.43	379.94	7.70	-70.73
CC(NC(=O)CC1=CC=C(C(=O)[O-])C(F)=C1)C1([NH+]2CCOCC2)CCCC1	REAL300004571782	0	54	0.0	-84.53	395.41	8.60	-75.93
CC(NC(=O)[C@H]1[C@@H](C(=O)[O-])C1(C)C)C1([NH+]2CCOCC2)CCCC1	REAL300004571783	0	54	0.0	-63.26	372.72	7.42	-55.84
O=C([O-])C1CCC[N@H+](CC(=O)N(CC2=CC=C(F)C=C2)CC(F)(F)F)C1	REAL300004571849	1	46	0.0	-47.99	367.74	10.75	-37.24
O=C([O-])C1CCC[N@@H+](CC(=O)N(CC2=CC=C(F)C=C2)CC(F)(F)F)C1	REAL300004571849	1	46	0.0	-49.42	364.08	10.26	-39.16
O=C([O-])C1=CC=C(C(=O)N2CCC(C[NH+]3CCCCC3)C2)C=C1	REAL300004571884	0	47	0.0	-77.91	352.02	9.79	-68.12
O=C([O-])COC1=CC=CC(C(=O)N2CCC(C[NH+]3CCCCC3)C2)=C1	REAL300004571885	0	51	0.0	-83.46	382.91	10.09	-73.37
O=C([O-])C1=CC=CC(C(=O)N2CCC(C[NH+]3CCCCC3)C2)=C1	REAL300004571886	0	47	0.0	-86.80	351.83	9.79	-77.01
O=C([O-])C1=CC=C(C(=O)N2CCC(C[NH+]3CCCCC3)C2)S1	REAL300004571887	0	44	0.0	-73.61	346.43	9.17	-64.44
O=C([O-])C1=CC=CC(C(=O)N2CCC(C[NH+]3CCCCC3)C2)=N1	REAL300004571888	0	46	0.0	-67.66	352.53	8.95	-58.71
CC(SC1=CC=CC=C1C(=O)N1CCC(C[NH+]2CCCCC2)C1)C(=O)[O-]	REAL300004571889	0	54	0.0	-78.54	410.78	11.73	-66.81
CCOC1=CC(C(=O)N2CCC(C[NH+]3CCCCC3)C2)=CC=C1OCC(=O)[O-]	REAL300004571890	0	58	0.0	-82.41	433.94	10.73	-71.68
O=C([O-])C1=CC=C(CCC(=O)N2CCC(C[NH+]3CCCCC3)C2)C=C1	REAL300004571891	0	53	0.0	-81.41	404.05	11.86	-69.55
O=C([O-])C1=CC(C(=O)N2CCC(C[NH+]3CCCCC3)C2)=CC=N1	REAL300004571892	0	46	0.0	-89.12	347.95	8.06	-81.06
O=C([O-])C1=CC=C(C=CC(=O)N2CCC(C[NH+]3CCCCC3)C2)C=C1	REAL300004571893	0	51	0.0	-79.12	391.82	11.47	-67.65
O=C([O-])C1=CC(C(=O)N2CCC(C[NH+]3CCCCC3)C2)=CC([N+](=O)[O-])=C1	REAL300004571894	0	49	0.0	-65.56	380.12	10.48	-55.08
O=C([O-])C1=CC(C(=O)N2CCC(C[NH+]3CCCCC3)C2)=CC([N+](=O)[O-])=C1	REAL300004571895	0	49	0.0	-65.56	380.12	10.48	-55.08
CC1=C(C(=O)[O-])C=NN1C1=CC=C(C(=O)N2CCC(C[NH+]3CCCCC3)C2)C=C1	REAL300004571896	0	57	0.0	-81.92	427.00	11.35	-70.57
O=C([O-])C1=NN(C2=CC=CC=C2)C(C(=O)N2CCC(C[NH+]3CCCCC3)C2)=C1	REAL300004571897	0	54	0.0	-80.67	410.07	10.99	-69.68
O=C([O-])C1=CC=C(C(=O)N2CCC(C[NH+]3CCCCC3)C2)O1	REAL300004571898	0	44	0.0	-68.40	341.36	8.68	-59.72
O=C([O-])C1=CC=CC=C1CCC(=O)N1CCC(C[NH+]2CCCCC2)C1	REAL300004571899	0	53	0.0	-77.37	395.38	11.58	-65.79
CC1=CC(C(=O)N2CCC(C[NH+]3CCCCC3)C2)=CC(C)=C1OCC(=O)[O-]	REAL300004571900	0	57	0.0	-79.35	424.46	11.54	-67.81
O=C([O-])C1=CC=CC(CC(=O)N2CCC(C[NH+]3CCCCC3)C2)=C1	REAL300004571901	0	50	0.0	-87.05	382.66	11.04	-76.01
O=C([O-])C1CCCC(C(=O)N2CCC(C[NH+]3CCCCC3)C2)C1	REAL300004571902	0	53	0.0	-80.75	374.05	10.36	-70.39
O=C([O-])C1=CC=C(C(=O)N2CCC(C[NH+]3CCCCC3)C2)C=N1	REAL300004571903	0	46	0.0	-81.24	347.48	8.08	-73.16
O=C([O-])C1=CC=C(C(=O)N2CCC(C[NH+]3CCCCC3)C2)N=C1	REAL300004571904	0	46	0.0	-68.95	351.67	8.97	-59.98
CC(C)(CC(=O)[O-])CC(=O)N1CCC(C[NH+]2CCCCC2)C1	REAL300004571905	0	52	0.0	-76.87	367.15	9.80	-67.07
O=C([O-])C1=CC=C(C(=O)N2CCC(C[NH+]3CCCCC3)C2)C(F)=C1	REAL300004571906	0	47	0.0	-75.05	361.68	10.07	-64.98
O=C([O-])C1=CN=C(C(=O)N2CCC(C[NH+]3CCCCC3)C2)C=N1	REAL300004571907	0	45	0.0	-71.60	347.40	7.13	-64.47
O=C([O-])[C@H]1CC[C@H](C(=O)N2CCC(C[NH+]3CCCCC3)C2)CC1	REAL300004571908	0	53	0.0	-77.69	381.94	10.41	-67.28
O=C([O-])C1CCC(C(=O)N2CCC(C[NH+]3CCCCC3)C2)CC1	REAL300004571909	0	53	0.0	-78.55	383.30	10.46	-68.09
O=C([O-])C1=CC=C(CC(=O)N2CCC(C[NH+]3CCCCC3)C2)C=C1	REAL300004571910	0	50	0.0	-88.17	382.66	11.05	-77.12
O=C([O-])C1=CN(CC(=O)N2CCC(C[NH+]3CCCCC3)C2)N=N1	REAL300004571911	0	46	0.0	-89.97	359.95	6.98	-82.99
CC1=NC(C(=O)N2CCC(C[NH+]3CCCCC3)C2)=CC=C1C(=O)[O-]	REAL300004571912	0	49	0.0	-69.07	367.95	9.46	-59.61
O=C([O-])C1=CC(Br)=CC(C(=O)N2CCC(C[NH+]3CCCCC3)C2)=C1	REAL300004571913	0	47	0.0	-65.62	373.25	10.43	-55.19
O=C([O-])C1=CC=C(C(=O)N2CCC(C[NH+]3CCCCC3)C2)C=C1	REAL300004571914	0	47	0.0	-77.91	352.02	9.79	-68.12
O=C([O-])[C@@H]1CC[C@H](C(=O)N2CCC(C[NH+]3CCCCC3)C2)C1	REAL300004571915	0	50	0.0	-84.27	362.43	9.69	-74.58
O=C([O-])CC1=CC=CC(C(=O)N2CCC(C[NH+]3CCCCC3)C2)=C1	REAL300004571916	0	50	0.0	-81.29	374.02	10.57	-70.72
O=C([O-])C1=CC=CC=C1C1=CC=CC=C1C(=O)N1CCC(C[NH+]2CCCCC2)C1	REAL300004571917	0	57	0.0	-67.65	420.61	13.01	-54.64
O=C([O-])CC1=C(C(=O)N2CCC(C[NH+]3CCCCC3)C2)C=CO1	REAL300004571918	0	47	0.0	-78.84	354.14	8.85	-69.99
CC1=COC(CC(=O)[O-])=C1C(=O)N1CCC(C[NH+]2CCCCC2)C1	REAL300004571919	0	50	0.0	-62.57	381.09	9.70	-52.87
O=C([O-])C1=CC=NC(C(=O)N2CCC(C[NH+]3CCCCC3)C2)=C1	REAL300004571920	0	46	0.0	-75.88	351.87	9.01	-66.87
O=C([O-])C12CC(C(=O)N3CCC(C[NH+]4CCCCC4)C3)(C1)C2	REAL300004571921	0	48	0.0	-76.67	357.31	9.72	-66.95
O=C([O-])C1CCC(CC(=O)N2CCC(C[NH+]3CCCCC3)C2)CC1	REAL300004571922	0	56	0.0	-83.03	402.93	11.30	-71.73
O=C([O-])C12CCC(C(=O)N3CCC(C[NH+]4CCCCC4)C3)(CC1)C2	REAL300004571923	0	54	0.0	-86.36	383.06	10.41	-75.95
O=C([O-])C12CCC(C(=O)N3CCC(C[NH+]4CCCCC4)C3)(CC1)CC2	REAL300004571924	0	57	0.0	-79.90	390.69	10.66	-69.24
CC(C)(CC(=O)[O-])CC(=O)N1CCC(C[NH+]2CCCCC2)C1	REAL300004571925	0	52	0.0	-76.87	367.15	9.80	-67.07
O=C([O-])C1=C2N=CC=C(C(=O)N3CCC(C[NH+]4CCCCC4)C3)N2N=C1	REAL300004571926	0	49	0.0	-92.40	385.39	9.05	-83.35
O=C([O-])CC1=C(C(=O)N2CCC(C[NH+]3CCCCC3)C2)NC2=CC=CC=C21	REAL300004571927	0	54	0.0	-89.68	404.87	11.14	-78.54
O=C([O-])C1=CC(C(=O)N2CCC(C[NH+]3CCCCC3)C2)=NO1	REAL300004571928	0	43	0.0	-68.24	336.03	8.01	-60.23
O=C([O-])C1(C(=O)N2CCC(C[NH+]3CCCCC3)C2)CCCC1	REAL300004571929	0	50	0.0	-66.61	351.82	9.45	-57.16
O=C([O-])C1=CC=C2CCCC(CC(=O)N3CCC(C[NH+]4CCCCC4)C3)C2=C1	REAL300004571930	0	60	0.0	-76.39	437.02	13.28	-63.11
CC1=C(C(=O)N2CCC(C[NH+]3CCCCC3)C2)C=C(C(=O)[O-])O1	REAL300004571931	0	47	0.0	-71.79	356.57	9.14	-62.65
CC1=C(C(=O)[O-])OC(C(=O)N2CCC(C[NH+]3CCCCC3)C2)=C1	REAL300004571932	0	47	0.0	-68.80	359.28	9.26	-59.54
O=C([O-])C1=CN(CC(=O)N2CCC(C[NH+]3CCCCC3)C2)N=C1	REAL300004571933	0	47	0.0	-86.46	364.72	8.49	-77.97
O=C([O-])C=CC1=CC=C(C(=O)N2CCC(C[NH+]3CCCCC3)C2)O1	REAL300004571934	0	48	0.0	-70.29	374.53	9.87	-60.42
O=C([O-])C1(C(=O)N2CCC(C[NH+]3CCCCC3)C2)CC2(CCC2)C1	REAL300004571935	0	54	0.0	-68.66	387.96	10.65	-58.01
O=C([O-])COC1=CC=C(C(=O)N2CCC(C[NH+]3CCCCC3)C2)C=C1	REAL300004571936	0	51	0.0	-77.01	382.87	10.06	-66.95
O=C([O-])C1=NN(C2=CC=CC=C2)C(C(=O)N2CCC(C[NH+]3CCCCC3)C2)C1	REAL300004571937	0	56	0.0	-86.40	425.71	10.88	-75.52
O=C([O-])CSCCC(=O)N1CCC(C[NH+]2CCCCC2)C1	REAL300004571938	0	47	0.0	-75.32	367.82	9.56	-65.76
O=C([O-])C1=CC=C(C(=O)N2CCC(C[NH+]3CCCCC3)C2)N=C1	REAL300004571939	0	46	0.0	-68.95	351.67	8.97	-59.98
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O=C([O-])C1=COC(C=CC(=O)N2CCC(C[NH+]3CCCCC3)C2)=C1	REAL300004571945	0	48	0.0	-76.23	376.29	9.73	-66.50
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O=C([O-])C1=C(COCC(=O)N2CCC(C[NH+]3CCCCC3)C2)OC=N1	REAL300004571947	0	50	0.0	-84.53	390.82	6.10	-78.43
O=C([O-])C1=CC=C(C=CC(=O)N2CCC(C[NH+]3CCCCC3)C2)O1	REAL300004571948	0	48	0.0	-73.40	377.78	10.10	-63.30
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CC1=CC=C(C(=O)N2CCC(C[NH+]3CCCCC3)C2)C=C1C(=O)[O-]	REAL300004571950	0	50	0.0	-67.35	368.04	10.34	-57.01
O=C([O-])C1=CN=CC(C(=O)N2CCC(C[NH+]3CCCCC3)C2)=C1	REAL300004571951	0	46	0.0	-66.18	347.15	8.03	-58.15
CC1=NC=C(C(=O)[O-])C=C1C(=O)N1CCC(C[NH+]2CCCCC2)C1	REAL300004571952	0	49	0.0	-68.05	369.22	8.79	-59.26
O=C([O-])C1=NN(CC(=O)N2CCC(C[NH+]3CCCCC3)C2)C=C1	REAL300004571953	0	47	0.0	-97.73	364.10	8.51	-89.22
O=C([O-])C1=NN(CCCC(=O)N2CCC(C[NH+]3CCCCC3)C2)C=C1	REAL300004571954	0	53	0.0	-97.34	407.68	9.91	-87.43
O=C([O-])CC[C@@H]1CC[C@H](C(=O)N2CCC(C[NH+]3CCCCC3)C2)O1	REAL300004571955	0	54	0.0	-87.07	397.83	10.14	-76.93
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O=C([O-])[C@H]1C2C=CC(CC2)[C@H]1C(=O)N1CCC(C[NH+]2CCCCC2)C1	REAL300004571958	0	55	0.0	-75.81	380.90	11.60	-64.21
O=C([O-])[C@@H]1CCCC[C@@H]1C(=O)N1CCC(C[NH+]2CCCCC2)C1	REAL300004571959	0	53	0.0	-78.42	368.47	10.85	-67.57
O=C([O-])C1(C(=O)N2CCC(C[NH+]3CCCCC3)C2)CC1C1=CC=CC=C1	REAL300004571961	0	54	0.0	-75.46	401.01	11.64	-63.82
O=C([O-])CC1=C(C(=O)N2CCC(C[NH+]3CCCCC3)C2)NC2=CC=CC=C21	REAL300004571962	0	54	0.0	-89.68	404.87	11.14	-78.54
O=C([O-])C1=CN(CC(=O)N2CCC(C[NH+]3CCCCC3)C2)C2=CC=CC=C12	REAL300004571963	0	54	0.0	-97.17	416.01	12.46	-84.71
O=C([O-])C1CC12CC(C(=O)N1CCC(C[NH+]3CCCCC3)C1)C2	REAL300004571964	0	51	0.0	-76.26	381.88	10.74	-65.52
CC(C)[C@@]1(C(=O)[O-])C[C@@H]1C(=O)N1CCC(C[NH+]2CCCCC2)C1	REAL300004571965	0	53	0.0	-86.60	388.72	11.11	-75.49
CC1=CC=C(C(=O)[O-])C=C1C(=O)N1CCC(C[NH+]2CCCCC2)C1	REAL300004571966	0	50	0.0	-71.03	374.09	10.53	-60.50
CC1(C(=O)[O-])CC(C(=O)N2CCC(C[NH+]3CCCCC3)C2)C1	REAL300004571967	0	50	0.0	-71.71	367.05	9.77	-61.94
O=C([O-])C1=C(C(=O)N2CCC(C[NH+]3CCCCC3)C2)C=CS1	REAL300004571968	0	44	0.0	-78.21	343.89	9.98	-68.23
O=C([O-])C1=NNC(C(=O)N2CCC(C[NH+]3CCCCC3)C2)=C1	REAL300004571969	0	44	0.0	-81.41	336.41	6.74	-74.67
CC1=C(C(=O)[O-])C=NC=C1C(=O)N1CCC(C[NH+]2CCCCC2)C1	REAL300004571970	0	49	0.0	-74.17	364.50	8.64	-65.53
CC1=CC(C(=O)[O-])=CC=C1C(=O)N1CCC(C[NH+]2CCCCC2)C1	REAL300004571971	0	50	0.0	-76.61	374.09	10.54	-66.07
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CN1C(C(=O)[O-])=CC=C1C(=O)N1CCC(C[NH+]2CCCCC2)C1	REAL300004571975	0	48	0.0	-77.56	354.42	9.17	-68.39
O=C([O-])C1(C(=O)N2CCC(C[NH+]3CCCCC3)C2)CC=CC1	REAL300004571976	0	48	0.0	-67.05	344.41	9.35	-57.70
O=C([O-])CCC1=CC=C(C(=O)N2CCC(C[NH+]3CCCCC3)C2)C=C1	REAL300004571977	0	53	0.0	-76.09	395.60	11.38	-64.71
CC1=NNC(C(=O)N2CCC(C[NH+]3CCCCC3)C2)=C1C(=O)[O-]	REAL300004571978	0	47	0.0	-79.94	348.21	8.16	-71.78
CC1=C(C(=O)[O-])C(C(=O)N2CCC(C[NH+]3CCCCC3)C2)=NN1	REAL300004571978	1	47	0.0	-80.92	352.99	8.40	-72.52
O=C([O-])CC1(CC(=O)N2CCC(C[NH+]3CCCCC3)C2)CC1	REAL300004571979	0	50	0.0	-70.74	371.49	10.10	-60.64
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CC1=C(C(=O)N2CCC(C[NH+]3CCCCC3)C2)C=C(C(=O)[O-])S1	REAL300004571982	0	47	0.0	-69.23	361.01	9.72	-59.51
O=C([O-])C1=CC2=C(S1)SC(C(=O)N1CCC(C[NH+]3CCCCC3)C1)=C2	REAL300004571983	0	47	0.0	-80.25	381.79	10.59	-69.66
COC1=CC(C(=O)[O-])=C(Cl)C(C(=O)N2CCC(C[NH+]3CCCCC3)C2)=C1	REAL300004571984	0	51	0.0	-76.53	395.69	9.60	-66.93
CC1=C(C(=O)[O-])C=CC(F)=C1C(=O)N1CCC(C[NH+]2CCCCC2)C1	REAL300004571985	0	50	0.0	-69.23	381.98	10.59	-58.64
O=C([O-])C1=C2C=C(C(=O)N3CCC(C[NH+]4CCCCC4)C3)SC2=CC=C1	REAL300004571986	0	50	0.0	-88.16	387.14	11.29	-76.87
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O=C([O-])C1(C(=O)N2CCC(C[NH+]3CCCCC3)C2)CC2(CCC2)C1	REAL300004571990	0	54	0.0	-68.66	387.96	10.65	-58.01
CN1N=CC(C(=O)[O-])=C1C(=O)N1CCC(C[NH+]2CCCCC2)C1	REAL300004571991	0	47	0.0	-79.17	364.13	7.73	-71.44
O=C([O-])C1=CSC2=C1NC(C(=O)N1CCC(C[NH+]3CCCCC3)C1)=C2	REAL300004571992	0	48	0.0	-70.19	377.72	9.46	-60.73
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O=C([O-])C1=COC2=C1NC(C(=O)N1CCC(C[NH+]3CCCCC3)C1)=C2	REAL300004571994	0	48	0.0	-71.22	368.97	8.58	-62.64
CC1=C(C(=O)[O-])C=CC=C1C(=O)N1CCC(C[NH+]2CCCCC2)C1	REAL300004571995	0	50	0.0	-79.40	368.57	10.45	-68.95
O=C([O-])C1=CC=C(C=CC(=O)N2CCC(C[NH+]3CCCCC3)C2)C=N1	REAL300004571996	0	50	0.0	-80.43	387.47	9.70	-70.73
C=C1CCC1(C(=O)[O-])C(=O)N1CCC(C[NH+]2CCCCC2)C1	REAL300004571997	0	48	0.0	-67.39	348.27	9.21	-58.18
O=C([O-])C1=CSC(C(=O)N2CCC(C[NH+]3CCCCC3)C2)=C1	REAL300004571998	0	44	0.0	-84.29	345.23	9.01	-75.28
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CC(C)[C@]1(C(=O)N2CCC(C[NH+]3CCCCC3)C2)C[C@H]1C(=O)[O-]	REAL300004572001	0	53	0.0	-64.62	378.85	10.09	-54.53
CC1=CC(C(=O)[O-])=CC=C1CC(=O)N1CCC(C[NH+]2CCCCC2)C1	REAL300004572002	0	53	0.0	-89.59	399.35	11.52	-78.07
O=C([O-])C1=CSC(CC(=O)N2CCC(C[NH+]3CCCCC3)C2)=C1	REAL300004572003	0	47	0.0	-85.47	374.20	10.19	-75.28
O=C([O-])C1=CC=C(CC(=O)N2CCC(C[NH+]3CCCCC3)C2)C=C1F	REAL300004572004	0	50	0.0	-90.90	387.20	11.07	-79.83
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CCC(C1=CC=CC=C1)[NH+]1CCN(C(=O)C2=CC=C(C(=O)[O-])C=C2)CC1	REAL300004572138	0	50	0.0	-74.90	373.43	11.07	-63.83
CCC(C1=CC=CC=C1)[NH+]1CCN(C(=O)C2=CC=CC(OCC(=O)[O-])=C2)CC1	REAL300004572139	0	54	0.0	-84.22	404.35	11.48	-72.74
CCC(C1=CC=CC=C1)[NH+]1CCN(C(=O)C2=CC=CC(C(=O)[O-])=C2)CC1	REAL300004572140	0	50	0.0	-77.11	375.09	10.89	-66.22
CCC(C1=CC=CC=C1)[NH+]1CCN(C(=O)C2=CC=C(C(=O)[O-])S2)CC1	REAL300004572141	1	47	0.0	-69.84	367.05	10.35	-59.49
CCC(C1=CC=CC=C1)[NH+]1CCN(C(=O)C2=CC=CC(C(=O)[O-])=N2)CC1	REAL300004572142	1	49	0.0	-54.19	370.25	10.25	-43.94
CCC(C1=CC=CC=C1)[NH+]1CCN(C(=O)CCC2=CC=C(C(=O)[O-])C=C2)CC1	REAL300004572143	0	56	0.0	-80.15	427.79	13.48	-66.67
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CCC(C1=CC=CC=C1)[NH+]1CCN(C(=O)C=CC2=CC=C(C(=O)[O-])C=C2)CC1	REAL300004572145	0	54	0.0	-80.94	414.48	13.09	-67.85
CCC(C1=CC=CC=C1)[NH+]1CCN(C(=O)C2=CC(C(=O)[O-])=CC([N+](=O)[O-])=C2)CC1	REAL300004572146	1	52	0.0	-60.99	401.50	11.78	-49.21
CCC(C1=CC=CC=C1)[NH+]1CCN(C(=O)C2=CC(C(=O)[O-])=CC([N+](=O)[O-])=C2)CC1	REAL300004572147	1	52	0.0	-60.99	401.50	11.78	-49.21
CCC(C1=CC=CC=C1)[NH+]1CCN(C(=O)C2=CC=C(C(=O)[O-])O2)CC1	REAL300004572148	1	47	0.0	-60.09	358.57	9.87	-50.22
CCC(C1=CC=CC=C1)[NH+]1CCN(C(=O)CCC2=CC=CC=C2C(=O)[O-])CC1	REAL300004572149	0	56	0.0	-66.12	419.15	13.20	-52.92
CCC(C1=CC=CC=C1)[NH+]1CCN(C(=O)CC2=CC=CC(C(=O)[O-])=C2)CC1	REAL300004572150	0	53	0.0	-85.83	406.40	12.66	-73.17
CCC(C1=CC=CC=C1)[NH+]1CCN(C(=O)C2(C(=O)[O-])CC2)CC1	REAL300004572151	0	47	0.0	-62.27	349.24	9.73	-52.54
CCC(C1=CC=CC=C1)[NH+]1CCN(C(=O)C2(C(=O)[O-])CC2)CC1	REAL300004572152	0	47	0.0	-62.27	349.24	9.73	-52.54
CCC(C1=CC=CC=C1)[NH+]1CCN(C(=O)C2CCCC(C(=O)[O-])C2)CC1	REAL300004572153	0	56	0.0	-83.88	395.56	11.69	-72.19
CCC(C1=CC=CC=C1)[NH+]1CCN(C(=O)C2=CC=C(C(=O)[O-])N=C2)CC1	REAL300004572154	1	49	0.0	-76.22	368.64	9.25	-66.97
CCC(C1=CC=CC=C1)[NH+]1CCN(C(=O)C2=CC=C(C(=O)[O-])C=N2)CC1	REAL300004572155	1	49	0.0	-63.53	375.55	10.67	-52.86
CCC(C1=CC=CC=C1)[NH+]1CCN(C(=O)CC(C)(C)CC(=O)[O-])CC1	REAL300004572156	0	55	0.0	-76.22	384.06	10.99	-65.23
CCC(C1=CC=CC=C1)[NH+]1CCN(C(=O)C2=CC=C(C(=O)[O-])C=C2F)CC1	REAL300004572157	1	50	0.0	-75.04	381.99	11.31	-63.73
CCC(C1=CC=CC=C1)[NH+]1CCN(C(=O)C2=CN=C(C(=O)[O-])C=N2)CC1	REAL300004572158	1	48	0.0	-65.76	371.20	8.82	-56.94
CCC(C1=CC=CC=C1)[NH+]1CCN(C(=O)[C@H]2CC[C@H](C(=O)[O-])CC2)CC1	REAL300004572159	0	56	0.0	-76.34	399.51	11.56	-64.78
CCC(C1=CC=CC=C1)[NH+]1CCN(C(=O)C2CCC(C(=O)[O-])CC2)CC1	REAL300004572160	0	56	0.0	-75.32	404.56	11.92	-63.40
CCC(C1=CC=CC=C1)[NH+]1CCN(C(=O)CC2=CC=C(C(=O)[O-])C=C2)CC1	REAL300004572161	0	53	0.0	-88.10	406.40	12.67	-75.43
CCC(C1=CC=CC=C1)[NH+]1CCN(C(=O)CN2C=C(C(=O)[O-])N=N2)CC1	REAL300004572162	0	49	0.0	-92.25	376.68	8.11	-84.14
CCC(C1=CC=CC=C1)[NH+]1CCN(C(=O)C2=CC=C(C(=O)[O-])C(C)=N2)CC1	REAL300004572163	1	52	0.0	-66.18	389.78	10.90	-55.28
CCC(C1=CC=CC=C1)[NH+]1CCN(C(=O)C2=CC=C(C(=O)[O-])C=C2)CC1	REAL300004572164	0	50	0.0	-74.90	373.43	11.07	-63.83
CCC(C1=CC=CC=C1)[NH+]1CCN(C(=O)[C@H]2CC[C@@H](C(=O)[O-])C2)CC1	REAL300004572165	0	53	0.0	-84.90	379.18	10.92	-73.98
CCC(C1=CC=CC=C1)[NH+]1CCN(C(=O)C2=CC=CC(CC(=O)[O-])=C2)CC1	REAL300004572166	0	53	0.0	-83.21	390.75	11.69	-71.52
CCC(C1=CC=CC=C1)[NH+]1CCN(C(=O)C2=C(CC(=O)[O-])OC=C2)CC1	REAL300004572167	1	50	0.0	-82.63	373.05	10.10	-72.53
CCC(C1=CC=CC=C1)[NH+]1CCN(C(=O)C2=C(CC(=O)[O-])OC=C2C)CC1	REAL300004572168	1	53	0.0	-55.23	401.72	10.94	-44.29
CCC(C1=CC=CC=C1)[NH+]1CCN(C(=O)C2=CC(C(=O)[O-])=CC=N2)CC1	REAL300004572169	1	49	0.0	-74.68	368.98	10.30	-64.38
CCC(C1=CC=CC=C1)[NH+]1CCN(C(=O)C23CC(C(=O)[O-])(C2)C3)CC1	REAL300004572170	0	51	0.0	-73.30	379.82	11.32	-61.98
CCC(C1=CC=CC=C1)[NH+]1CCN(C(=O)C2(C(=O)[O-])CCC2)CC1	REAL300004572171	0	50	0.0	-51.05	356.26	10.07	-40.98
CCC(C1=CC=CC=C1)[NH+]1CCN(C(=O)C(C)(C)C(=O)[O-])CC1	REAL300004572172	0	49	0.0	-50.66	347.42	9.41	-41.25
CCC(C1=CC=CC=C1)[NH+]1CCN(C(=O)CC2CCC(C(=O)[O-])CC2)CC1	REAL300004572173	0	59	0.0	-69.93	411.36	12.23	-57.70
CCC(C1=CC=CC=C1)[NH+]1CCN(C(=O)C23CCC(C(=O)[O-])(CC2)C3)CC1	REAL300004572174	0	57	0.0	-87.24	400.76	11.60	-75.64
CCC(C1=CC=CC=C1)[NH+]1CCN(C(=O)C23CCC(C(=O)[O-])(CC2)CC3)CC1	REAL300004572175	0	60	0.0	-78.58	416.42	12.27	-66.31
CCC(C1=CC=CC=C1)[NH+]1CCN(C(=O)CC(C)(C)CC(=O)[O-])CC1	REAL300004572176	0	55	0.0	-76.22	384.06	10.99	-65.23
CCC(C1=CC=CC=C1)[NH+]1CCN(C(=O)CCCC(=O)[O-])CC1	REAL300004572177	0	49	0.0	-79.69	361.70	10.17	-69.52
CCC(C1=CC=CC=C1)[NH+]1CCN(C(=O)CC(C)CC(=O)[O-])CC1	REAL300004572178	0	52	0.0	-76.01	381.13	11.05	-64.96
CCC(C1=CC=CC=C1)[NH+]1CCN(C(=O)C2=CC=NC3=C(C(=O)[O-])C=NN32)CC1	REAL300004572179	1	52	0.0	-91.73	403.42	10.23	-81.50
CCC(C1=CC=CC=C1)[NH+]1CCN(C(=O)C2=NOC(C(=O)[O-])=C2)CC1	REAL300004572180	1	46	0.0	-63.97	352.48	9.37	-54.60
CCC(C1=CC=CC=C1)[NH+]1CCN(C(=O)C2(C(=O)[O-])CCCC2)CC1	REAL300004572181	0	53	0.0	-54.31	370.48	10.55	-43.76
CCC(C1=CC=CC=C1)[NH+]1CCN(C(=O)C2=C(C)OC(C(=O)[O-])=C2)CC1	REAL300004572182	1	50	0.0	-69.38	382.52	10.53	-58.85
CCC(C1=CC=CC=C1)[NH+]1CCN(C(=O)C2=CC(C)=C(C(=O)[O-])O2)CC1	REAL300004572183	1	50	0.0	-60.12	376.48	10.46	-49.66
CCC(C1=CC=CC=C1)[NH+]1CCN(C(=O)CN2C=C(C(=O)[O-])C=N2)CC1	REAL300004572184	0	50	0.0	-87.62	381.56	9.60	-78.02
CCC(C1=CC=CC=C1)[NH+]1CCN(C(=O)C2=CC=C(C=CC(=O)[O-])O2)CC1	REAL300004572185	1	51	0.0	-65.90	397.90	11.57	-54.33
CCC(C1=CC=CC=C1)[NH+]1CCN(C(=O)C2(C(=O)[O-])CC3(CCC3)C2)CC1	REAL300004572186	0	57	0.0	-49.75	400.16	11.81	-37.94
CCC(C1=CC=CC=C1)[NH+]1CCN(C(=O)C2=CC=C(OCC(=O)[O-])C=C2)CC1	REAL300004572187	0	54	0.0	-76.83	404.19	11.43	-65.40
CCC(C1=CC=CC=C1)[NH+]1CCN(C(=O)CCSCC(=O)[O-])CC1	REAL300004572188	0	50	0.0	-74.10	384.73	10.75	-63.35
CCC(C1=CC=CC=C1)[NH+]1CCN(C(=O)C2=CC=C(C(=O)[O-])C=N2)CC1	REAL300004572189	1	49	0.0	-63.53	375.55	10.67	-52.86
CCC(C1=CC=CC=C1)[NH+]1CCN(C(=O)COCC(=O)[O-])CC1	REAL300004572190	0	47	0.0	-78.85	360.66	9.87	-68.98
CCC(C1=CC=CC=C1)[NH+]1CCN(C(=O)C2=CC(C(=O)[O-])=NN2C)CC1	REAL300004572191	1	50	0.0	-69.44	379.96	9.33	-60.11
CCC(C1=CC=CC=C1)[NH+]1CCN(C(=O)[C@H]2C[C@@H](C)[C@H](C(=O)[O-])O2)CC1	REAL300004572192	1	54	0.0	-84.15	393.56	10.87	-73.28
CCC(C1=CC=CC=C1)[NH+]1CCN(C(=O)C(C)(C)CCC(=O)[O-])CC1	REAL300004572193	0	55	0.0	-80.42	389.82	10.87	-69.55
CCC(C1=CC=CC=C1)[NH+]1CCN(C(=O)C2=CC=C(CC(=O)[O-])C=C2)CC1	REAL300004572194	0	53	0.0	-71.03	395.35	11.92	-59.11
CCC(C1=CC=CC=C1)[NH+]1CCN(C(=O)C2=CC=C(C=CC(=O)[O-])C=C2)CC1	REAL300004572195	0	54	0.0	-78.60	405.26	12.44	-66.16
CCC(C1=CC=CC=C1)[NH+]1CCN(C(=O)C=CC2=CC(C(=O)[O-])=CO2)CC1	REAL300004572196	0	51	0.0	-76.41	398.87	11.33	-65.08
CCC(C1=CC=CC=C1)[NH+]1CCN(C(=O)C2=CC=CC=C2CCC(=O)[O-])CC1	REAL300004572197	0	56	0.0	-78.52	414.78	12.71	-65.81
CCC(C1=CC=CC=C1)[NH+]1CCN(C(=O)COCC2=C(C(=O)[O-])N=CO2)CC1	REAL300004572198	0	53	0.0	-82.69	414.50	7.76	-74.93
CCC(C1=CC=CC=C1)[NH+]1CCN(C(=O)C=CC2=CC=C(C(=O)[O-])O2)CC1	REAL300004572199	0	51	0.0	-69.95	400.53	11.69	-58.26
CCC(C1=CC=CC=C1)[NH+]1CCN(C(=O)[C@H]2CC[C@@H](C(=O)[O-])C2)CC1	REAL300004572200	0	53	0.0	-84.90	379.18	10.92	-73.98
CCC(C1=CC=CC=C1)[NH+]1CCN(C(=O)C2=CC=C(C)C(C(=O)[O-])=C2)CC1	REAL300004572201	0	53	0.0	-85.95	389.97	11.73	-74.22
CCC(C1=CC=CC=C1)[NH+]1CCN(C(=O)C2=CN=CC(C(=O)[O-])=C2)CC1	REAL300004572202	1	49	0.0	-59.62	376.46	9.84	-49.78
CCC(C1=CC=CC=C1)[NH+]1CCN(C(=O)C2=CC(C(=O)[O-])=CN=C2C)CC1	REAL300004572203	1	52	0.0	-61.89	394.65	10.44	-51.45
CCC(C1=CC=CC=C1)[NH+]1CCN(C(=O)CN2C=CC(C(=O)[O-])=N2)CC1	REAL300004572204	0	50	0.0	-96.53	387.80	10.11	-86.42
CCC(C1=CC=CC=C1)[NH+]1CCN(C(=O)CCCN2C=CC(C(=O)[O-])=N2)CC1	REAL300004572205	0	56	0.0	-96.22	431.40	11.53	-84.69
CCC(C1=CC=CC=C1)[NH+]1CCN(C(=O)[C@H]2CC[C@H]2C(=O)[O-])CC1	REAL300004572206	0	50	0.0	-54.84	360.04	10.27	-44.57
CCC(C1=CC=CC=C1)[NH+]1CCN(C(=O)[C@H]2CC[C@@H](CCC(=O)[O-])O2)CC1	REAL300004572207	1	57	0.0	-86.76	422.56	11.75	-75.01
CCC(C1=CC=CC=C1)[NH+]1CCN(C(=O)CC[C@@H]2C[C@H](C(=O)[O-])CO2)CC1	REAL300004572208	0	57	0.0	-76.69	417.01	10.34	-66.35
CCC(C1=CC=CC=C1)[NH+]1CCN(C(=O)[C@H]2CC[C@H]2C(=O)[O-])CC1	REAL300004572209	0	50	0.0	-54.84	360.04	10.27	-44.57
CCC(C1=CC=CC=C1)[NH+]1CCN(C(=O)[C@H]2C[C@H]2C(=O)[O-])CC1	REAL300004572210	0	47	0.0	-81.84	348.00	10.45	-71.39
CCC(C1=CC=CC=C1)[NH+]1CCN(C(=O)C2=C(C)C=C(C(=O)[O-])O2)CC1	REAL300004572211	1	50	0.0	-60.27	376.35	10.56	-49.71
CCC(C1=CC=CC=C1)[NH+]1CCN(C(=O)[C@@H]2C3C=CC(CC3)[C@@H]2C(=O)[O-])CC1	REAL300004572212	0	58	0.0	-56.06	405.82	12.85	-43.21
CCC(C(=O)[O-])C(=O)N1CC[NH+](C(CC)C2=CC=CC=C2)CC1	REAL300004572213	0	49	0.0	-52.15	355.14	9.80	-42.35
CCC(C1=CC=CC=C1)[NH+]1CCN(C(=O)C(C(=O)[O-])C(C)C)CC1	REAL300004572214	0	52	0.0	-51.91	371.22	10.37	-41.54
CCC(C1=CC=CC=C1)[NH+]1CCN(C(=O)[C@H]2CCCC[C@H]2C(=O)[O-])CC1	REAL300004572215	0	56	0.0	-74.21	385.08	11.91	-62.30
CCC(C1=CC=CC=C1)N1CCN(C(=O)C[N@@H+]2CCCC(C(=O)[O-])C2)CC1	REAL300004572216	0	58	0.0	-46.67	418.04	9.88	-36.79
CCC(C1=CC=CC=C1)N1CCN(C(=O)C[N@H+]2CCCC(C(=O)[O-])C2)CC1	REAL300004572216	1	58	0.0	-44.50	404.65	9.51	-34.99
CCC(C1=CC=CC=C1)[NH+]1CCN(C(=O)[C@@H]2C[C@H]2C(=O)[O-])CC1	REAL300004572217	0	47	0.0	-71.70	351.09	10.04	-61.66
CCC(C1=CC=CC=C1)[NH+]1CCN(C(=O)C2(C(=O)[O-])CC2C2=CC=CC=C2)CC1	REAL300004572218	0	57	0.0	-53.84	421.02	13.44	-40.40
CCC(C1=CC=CC=C1)[NH+]1CCN(C(=O)C2CC3(CC3C(=O)[O-])C2)CC1	REAL300004572219	0	54	0.0	-83.62	403.79	12.30	-71.32
CCC(C1=CC=CC=C1)[NH+]1CCN(C(=O)[C@H]2C[C@@H](C(=O)[O-])C2)CC1	REAL300004572220	0	50	0.0	-79.87	366.37	10.49	-69.38
CCC(C1=CC=CC=C1)[NH+]1CCN(C(=O)[C@H]2C[C@]2(C(=O)[O-])C(C)C)CC1	REAL300004572221	0	56	0.0	-86.25	408.31	13.02	-73.23
CCC(C1=CC=CC=C1)[NH+]1CCN(C(=O)C2=CC(C(=O)[O-])=CC=C2C)CC1	REAL300004572222	0	53	0.0	-63.84	399.41	12.25	-51.59
CCC(C1=CC=CC=C1)[NH+]1CCN(C(=O)C2CC(C)(C(=O)[O-])C2)CC1	REAL300004572223	0	53	0.0	-63.68	390.79	11.38	-52.30
CCC(C1=CC=CC=C1)[NH+]1CCN(C(=O)C2=C(C(=O)[O-])SC=C2)CC1	REAL300004572224	1	47	0.0	-78.87	362.70	11.17	-67.70
CCC(C1=CC=CC=C1)[NH+]1CCN(C(=O)C2=CC(C(=O)[O-])=NN2)CC1	REAL300004572225	1	47	0.0	-80.09	362.67	8.41	-71.68
CCC(C1=CC=CC=C1)[NH+]1CCN(C(=O)C2=CN=CC(C(=O)[O-])=C2C)CC1	REAL300004572226	1	52	0.0	-71.02	389.45	10.30	-60.72
CCCC(C(=O)[O-])C(=O)N1CC[NH+](C(CC)C2=CC=CC=C2)CC1	REAL300004572227	0	52	0.0	-75.05	383.65	10.91	-64.14
CCC(C1=CC=CC=C1)[NH+]1CCN(C(=O)C2=CC=C(C(=O)[O-])C=C2C)CC1	REAL300004572228	0	53	0.0	-75.59	393.74	11.86	-63.73
CCC(C1=CC=CC=C1)[NH+]1CCN(C(=O)C2=CC=C(C(=O)[O-])C=C2Cl)CC1	REAL300004572229	1	50	0.0	-73.70	390.61	11.71	-61.99
CCC(C1=CC=CC=C1)[NH+]1CCN(C(=O)C2CC3(CC(C(=O)[O-])C3)C2)CC1	REAL300004572230	0	57	0.0	-80.05	415.34	12.32	-67.73
CCC(C1=CC=CC=C1)[NH+]1CCN(C(=O)C2=CC(OC)=CC(C(=O)[O-])=N2)CC1	REAL300004572231	1	53	0.0	-53.01	399.24	9.58	-43.43
CCC(C1=CC=CC=C1)[NH+]1CCN(C(=O)C2=CC=C(C(=O)[O-])N2C)CC1	REAL300004572232	0	51	0.0	-75.07	381.94	10.82	-64.25
CCC(C1=CC=CC=C1)[NH+]1CCN(C(=O)C2(C(=O)[O-])CC=CC2)CC1	REAL300004572233	0	51	0.0	-54.00	363.63	10.49	-43.51
CCC(C1=CC=CC=C1)[NH+]1CCN(C(=O)C2=CC=C(CCC(=O)[O-])C=C2)CC1	REAL300004572234	0	56	0.0	-75.99	416.75	12.72	-63.27
CCC(C1=CC=CC=C1)[NH+]1CCN(C(=O)C2=C(C(=O)[O-])C(C)=NN2)CC1	REAL300004572235	1	50	0.0	-75.93	375.55	9.71	-66.22
CCC(C1=CC=CC=C1)[NH+]1CCN(C(=O)CC2(CC(=O)[O-])CC2)CC1	REAL300004572236	0	53	0.0	-63.87	384.04	11.19	-52.68
CCC(C1=CC=CC=C1)[NH+]1CCN(C(=O)C2CC3(C2)C(C(=O)[O-])C3(F)F)CC1	REAL300004572237	0	54	0.0	-64.08	413.99	12.38	-51.70
CCC(C1=CC=CC=C1)[NH+]1CCN(C(=O)C2=CSC(C(=O)[O-])=N2)CC1	REAL300004572238	1	46	0.0	-52.79	361.87	9.19	-43.60
CCC(C1=CC=CC=C1)[NH+]1CCN(C(=O)C(OC)C(=O)[O-])CC1	REAL300004572239	0	47	0.0	-56.28	345.04	8.87	-47.41
CCC(C1=CC=CC=C1)[NH+]1CCN(C(=O)[C@@]2(C)C[C@H]2C(=O)[O-])CC1	REAL300004572240	0	50	0.0	-79.61	365.44	10.92	-68.69
CCC(C1=CC=CC=C1)[NH+]1CCN(C(=O)C2=C(C)SC(C(=O)[O-])=C2)CC1	REAL300004572241	1	50	0.0	-61.96	388.55	11.44	-50.52
CCC(C1=CC=CC=C1)[NH+]1CCN(C(=O)C2=C(F)C=CC(C(=O)[O-])=C2C)CC1	REAL300004572242	1	53	0.0	-63.95	409.96	12.32	-51.63
CCC(C1=CC=CC=C1)[NH+]1CCN(C(=O)CCC2=CC=CN=C2C(=O)[O-])CC1	REAL300004572243	0	55	0.0	-69.65	414.70	11.45	-58.20
CCC(C1=CC=CC=C1)[NH+]1CCN(C(=O)C23CC(C(=O)[O-])(C2)CO3)CC1	REAL300004572244	1	52	0.0	-68.48	389.44	9.75	-58.73
CCC(C1=CC=CC=C1)[NH+]1CCN(C(=O)C(C)C(=O)[O-])CC1	REAL300004572245	0	46	0.0	-75.27	337.13	10.05	-65.22
CCC(C1=CC=CC=C1)[NH+]1CCN(C(=O)/C=C/C2=CC=C(C(=O)[O-])C=C2)CC1	REAL300004572246	0	54	0.0	-80.43	415.32	13.15	-67.28
CCC(C1=CC=CC=C1)[NH+]1CCN(C(=O)C2(C(=O)[O-])CC2C)CC1	REAL300004572247	0	50	0.0	-53.79	364.45	10.30	-43.49
CCC(C1=CC=CC=C1)[NH+]1CCN(C(=O)C2(C(=O)[O-])CC3(CCC3)C2)CC1	REAL300004572248	0	57	0.0	-49.75	400.16	11.81	-37.94
CCC(C1=CC=CC=C1)[NH+]1CCN(C(=O)C2=C(C(=O)[O-])C=NN2C)CC1	REAL300004572249	1	50	0.0	-72.24	381.61	8.88	-63.36
CCC(C1=CC=CC=C1)[NH+]1CCN(C(=O)C2=CC3=C(N2)C(C(=O)[O-])=CS3)CC1	REAL300004572250	1	51	0.0	-64.59	396.98	10.72	-53.87
CCC(C1=CC=CC=C1)[NH+]1CCN(C(=O)C2=CC3=C(C=C(C(=O)[O-])S3)N2)CC1	REAL300004572251	1	51	0.0	-79.15	397.28	10.88	-68.27
CCC(C1=CC=CC=C1)[NH+]1CCN(C(=O)C2=CC3=C(N2)C(C(=O)[O-])=CO3)CC1	REAL300004572252	1	51	0.0	-66.91	388.32	9.86	-57.05
CCC(C1=CC=CC=C1)[NH+]1CCN(C(=O)C2=CC=CC(C(=O)[O-])=C2C)CC1	REAL300004572253	0	53	0.0	-76.87	394.14	12.15	-64.72
CCC(C1=CC=CC=C1)[NH+]1CCN(C(=O)C=CC2=CC=C(C(=O)[O-])N=C2)CC1	REAL300004572254	0	53	0.0	-82.11	404.04	10.96	-71.15
C=C1CCC1(C(=O)[O-])C(=O)N1CC[NH+](C(CC)C2=CC=CC=C2)CC1	REAL300004572255	0	51	0.0	-53.87	371.87	10.59	-43.28
CCC(C1=CC=CC=C1)[NH+]1CCN(C(=O)C2=CC(C(=O)[O-])=CS2)CC1	REAL300004572256	1	47	0.0	-80.40	373.19	10.68	-69.72
CCC(C1=CC=CC=C1)[NH+]1CCN(C(=O)[C@@H]2[C@H]3CC[C@H](O3)[C@@H]2C(=O)[O-])CC1	REAL300004572257	0	55	0.0	-68.41	394.35	9.82	-58.59
CCC(C1=CC=CC=C1)[NH+]1CCN(C(=O)[C@@]2(C(C)C)C[C@H]2C(=O)[O-])CC1	REAL300004572258	0	56	0.0	-60.00	399.35	11.10	-48.90
CCC(C1=CC=CC=C1)[NH+]1CCN(C(=O)CC2=CC=C(C(=O)[O-])C=C2C)CC1	REAL300004572259	0	56	0.0	-90.11	423.10	13.14	-76.97
CCC(C1=CC=CC=C1)[NH+]1CCN(C(=O)CC2=CC(C(=O)[O-])=CS2)CC1	REAL300004572260	0	50	0.0	-86.60	391.06	11.33	-75.27
CCC(C1=CC=CC=C1)[NH+]1CCN(C(=O)CC2=CC=C(C(=O)[O-])C(F)=C2)CC1	REAL300004572261	0	53	0.0	-93.40	404.03	12.23	-81.17
CCC(C1=CC=CC=C1)[NH+]1CCN(C(=O)[C@H]2[C@@H](C(=O)[O-])C2(C)C)CC1	REAL300004572262	0	53	0.0	-70.01	387.55	11.45	-58.56
CCC(C1=CC=CC=C1)[NH+]1CCN(C(=O)C23CCC(C(=O)[O-])(CC2)CC3)CC1	REAL300004572263	0	60	0.0	-78.58	416.42	12.27	-66.31
C[NH+]1CCN(CCOC2=CC=C(NC(=O)C3=CC=C(C(=O)[O-])C=C3)C=C2)CC1	REAL300004572264	0	53	0.0	-74.42	416.49	8.11	-66.31
CN1CC[NH+](CCOC2=CC=C(NC(=O)C3=CC=C(C(=O)[O-])C=C3)C=C2)CC1	REAL300004572264	1	53	0.0	-75.10	415.25	8.06	-67.04
C[NH+]1CCN(CCOC2=CC=C(NC(=O)C3=CC=CC(C(=O)[O-])=C3)C=C2)CC1	REAL300004572265	0	53	0.0	-81.46	415.51	7.95	-73.51
CN1CC[NH+](CCOC2=CC=C(NC(=O)C3=CC=CC(C(=O)[O-])=C3)C=C2)CC1	REAL300004572265	1	53	0.0	-82.00	415.23	8.06	-73.94
C[NH+]1CCN(CCOC2=CC=C(NC(=O)C3=CC=C(C(=O)[O-])S3)C=C2)CC1	REAL300004572266	0	50	0.0	-71.18	410.78	7.28	-63.90
CN1CC[NH+](CCOC2=CC=C(NC(=O)C3=CC=C(C(=O)[O-])S3)C=C2)CC1	REAL300004572266	1	50	0.0	-71.91	409.51	7.23	-64.68
C[NH+]1CCN(CCOC2=CC=C(NC(=O)C3=CC=CC(C(=O)[O-])=N3)C=C2)CC1	REAL300004572267	0	52	0.0	-71.97	413.61	6.24	-65.73
CN1CC[NH+](CCOC2=CC=C(NC(=O)C3=CC=CC(C(=O)[O-])=N3)C=C2)CC1	REAL300004572267	1	52	0.0	-71.82	413.60	6.32	-65.50
C[NH+]1CCN(CCOC2=CC=C(NC(=O)C3=CC=NC(C(=O)[O-])=C3)C=C2)CC1	REAL300004572268	0	52	0.0	-83.23	411.59	6.19	-77.04
CN1CC[NH+](CCOC2=CC=C(NC(=O)C3=CC=NC(C(=O)[O-])=C3)C=C2)CC1	REAL300004572268	1	52	0.0	-84.74	411.32	6.29	-78.45
C[NH+]1CCN(CCOC2=CC=C(NC(=O)C3=CC=C(C(=O)[O-])O3)C=C2)CC1	REAL300004572269	0	50	0.0	-68.21	401.92	6.35	-61.86
CN1CC[NH+](CCOC2=CC=C(NC(=O)C3=CC=C(C(=O)[O-])O3)C=C2)CC1	REAL300004572269	1	50	0.0	-68.56	401.64	6.46	-62.10
C[NH+]1CCN(CCOC2=CC=C(NC(=O)CC3=CC=CC(C(=O)[O-])=C3)C=C2)CC1	REAL300004572270	0	56	0.0	-86.93	441.16	8.79	-78.14
CN1CC[NH+](CCOC2=CC=C(NC(=O)CC3=CC=CC(C(=O)[O-])=C3)C=C2)CC1	REAL300004572270	1	56	0.0	-85.03	439.89	8.74	-76.29
C[NH+]1CCN(CCOC2=CC=C(NC(=O)C3(C(=O)[O-])CC3)C=C2)CC1	REAL300004572271	0	50	0.0	-66.55	388.33	6.49	-60.06
CN1CC[NH+](CCOC2=CC=C(NC(=O)C3(C(=O)[O-])CC3)C=C2)CC1	REAL300004572271	1	50	0.0	-65.65	387.64	6.57	-59.08
C[NH+]1CCN(CCOC2=CC=C(NC(=O)C3(C(=O)[O-])CC3)C=C2)CC1	REAL300004572272	0	50	0.0	-66.55	388.33	6.49	-60.06
CN1CC[NH+](CCOC2=CC=C(NC(=O)C3(C(=O)[O-])CC3)C=C2)CC1	REAL300004572272	1	50	0.0	-65.65	387.64	6.57	-59.08
C[NH+]1CCN(CCOC2=CC=C(NC(=O)C3CCCC(C(=O)[O-])C3)C=C2)CC1	REAL300004572273	0	59	0.0	-86.90	434.87	8.03	-78.87
CN1CC[NH+](CCOC2=CC=C(NC(=O)C3CCCC(C(=O)[O-])C3)C=C2)CC1	REAL300004572273	1	59	0.0	-80.94	434.37	8.09	-72.85
C[NH+]1CCN(CCOC2=CC=C(NC(=O)C3=CC=C(C(=O)[O-])N=C3)C=C2)CC1	REAL300004572274	0	52	0.0	-75.02	411.38	6.18	-68.84
CN1CC[NH+](CCOC2=CC=C(NC(=O)C3=CC=C(C(=O)[O-])N=C3)C=C2)CC1	REAL300004572274	1	52	0.0	-75.58	411.09	6.28	-69.30
C[NH+]1CCN(CCOC2=CC=C(NC(=O)C3=CC=C(C(=O)[O-])C=N3)C=C2)CC1	REAL300004572275	0	52	0.0	-68.85	414.46	6.45	-62.40
CN1CC[NH+](CCOC2=CC=C(NC(=O)C3=CC=C(C(=O)[O-])C=N3)C=C2)CC1	REAL300004572275	1	52	0.0	-68.23	412.63	6.33	-61.90
C[NH+]1CCN(CCOC2=CC=C(NC(=O)CC(C)(C)CC(=O)[O-])C=C2)CC1	REAL300004572276	0	58	0.0	-76.45	425.65	7.56	-68.89
CN1CC[NH+](CCOC2=CC=C(NC(=O)CC(C)(C)CC(=O)[O-])C=C2)CC1	REAL300004572276	1	58	0.0	-75.84	424.37	7.49	-68.35
C[NH+]1CCN(CCOC2=CC=C(NC(=O)C3=CN=C(C(=O)[O-])C=N3)C=C2)CC1	REAL300004572277	0	51	0.0	-68.72	408.47	4.38	-64.34
CN1CC[NH+](CCOC2=CC=C(NC(=O)C3=CN=C(C(=O)[O-])C=N3)C=C2)CC1	REAL300004572277	1	51	0.0	-69.57	408.46	4.45	-65.12
C[NH+]1CCN(CCOC2=CC=C(NC(=O)[C@H]3CC[C@H](C(=O)[O-])CC3)C=C2)CC1	REAL300004572278	0	59	0.0	-76.80	442.85	8.35	-68.45
CN1CC[NH+](CCOC2=CC=C(NC(=O)[C@H]3CC[C@H](C(=O)[O-])CC3)C=C2)CC1	REAL300004572278	1	59	0.0	-76.78	441.60	8.29	-68.49
C[NH+]1CCN(CCOC2=CC=C(NC(=O)C3CCC(C(=O)[O-])CC3)C=C2)CC1	REAL300004572279	0	59	0.0	-76.81	442.85	8.35	-68.46
CN1CC[NH+](CCOC2=CC=C(NC(=O)C3CCC(C(=O)[O-])CC3)C=C2)CC1	REAL300004572279	1	59	0.0	-76.72	441.58	8.30	-68.42
C[NH+]1CCN(CCOC2=CC=C(NC(=O)CC3=CC=C(C(=O)[O-])C=C3)C=C2)CC1	REAL300004572280	0	56	0.0	-87.24	441.72	8.87	-78.37
CN1CC[NH+](CCOC2=CC=C(NC(=O)CC3=CC=C(C(=O)[O-])C=C3)C=C2)CC1	REAL300004572280	1	56	0.0	-86.68	439.90	8.75	-77.93
C[NH+]1CCN(CCOC2=CC=C(NC(=O)CN3C=C(C(=O)[O-])N=N3)C=C2)CC1	REAL300004572281	0	52	0.0	-89.82	418.31	4.79	-85.03
CN1CC[NH+](CCOC2=CC=C(NC(=O)CN3C=C(C(=O)[O-])N=N3)C=C2)CC1	REAL300004572281	1	52	0.0	-89.10	417.05	4.73	-84.37
CC1=NC(C(=O)NC2=CC=C(OCCN3CC[NH+](C)CC3)C=C2)=CC=C1C(=O)[O-]	REAL300004572282	0	55	0.0	-68.58	430.71	6.98	-61.60
CC1=NC(C(=O)NC2=CC=C(OCC[NH+]3CCN(C)CC3)C=C2)=CC=C1C(=O)[O-]	REAL300004572282	1	55	0.0	-67.66	428.88	6.87	-60.79
C[NH+]1CCN(CCOC2=CC=C(NC(=O)C3=CC=C(C(=O)[O-])C=C3)C=C2)CC1	REAL300004572283	0	53	0.0	-74.42	416.49	8.11	-66.31
CN1CC[NH+](CCOC2=CC=C(NC(=O)C3=CC=C(C(=O)[O-])C=C3)C=C2)CC1	REAL300004572283	1	53	0.0	-75.10	415.25	8.06	-67.04
C[NH+]1CCN(CCOC2=CC=C(NC(=O)[C@H]3CC[C@@H](C(=O)[O-])C3)C=C2)CC1	REAL300004572284	0	56	0.0	-80.27	424.95	7.68	-72.59
CN1CC[NH+](CCOC2=CC=C(NC(=O)[C@H]3CC[C@@H](C(=O)[O-])C3)C=C2)CC1	REAL300004572284	1	56	0.0	-80.12	423.21	7.62	-72.50
C[NH+]1CCN(CCOC2=CC=C(NC(=O)C3=CC=CC(CC(=O)[O-])=C3)C=C2)CC1	REAL300004572285	0	56	0.0	-76.26	437.69	8.72	-67.54
CN1CC[NH+](CCOC2=CC=C(NC(=O)C3=CC=CC(CC(=O)[O-])=C3)C=C2)CC1	REAL300004572285	1	56	0.0	-76.83	437.41	8.83	-68.00
C[NH+]1CCN(CCOC2=CC=C(NC(=O)C3=C(CC(=O)[O-])OC=C3)C=C2)CC1	REAL300004572286	0	53	0.0	-81.69	419.70	7.07	-74.62
CN1CC[NH+](CCOC2=CC=C(NC(=O)C3=C(CC(=O)[O-])OC=C3)C=C2)CC1	REAL300004572286	1	53	0.0	-78.45	417.96	6.95	-71.50
C[NH+]1CCN(CCOC2=CC=C(NC(=O)C3=CC(C(=O)[O-])=CC=N3)C=C2)CC1	REAL300004572287	0	52	0.0	-72.44	413.09	6.25	-66.19
CN1CC[NH+](CCOC2=CC=C(NC(=O)C3=CC(C(=O)[O-])=CC=N3)C=C2)CC1	REAL300004572287	1	52	0.0	-72.95	412.81	6.35	-66.60
C[NH+]1CCN(CCOC2=CC=C(NC(=O)C34CC(C(=O)[O-])(C3)C4)C=C2)CC1	REAL300004572288	0	54	0.0	-75.12	419.93	7.69	-67.43
CN1CC[NH+](CCOC2=CC=C(NC(=O)C34CC(C(=O)[O-])(C3)C4)C=C2)CC1	REAL300004572288	1	54	0.0	-75.82	418.91	7.60	-68.22
C[NH+]1CCN(CCOC2=CC=C(NC(=O)C3(C(=O)[O-])CCC3)C=C2)CC1	REAL300004572289	0	53	0.0	-67.57	402.54	6.93	-60.64
CN1CC[NH+](CCOC2=CC=C(NC(=O)C3(C(=O)[O-])CCC3)C=C2)CC1	REAL300004572289	1	53	0.0	-65.75	402.49	7.10	-58.65
C[NH+]1CCN(CCOC2=CC=C(NC(=O)C(C)(C)C(=O)[O-])C=C2)CC1	REAL300004572290	0	52	0.0	-82.27	396.28	7.24	-75.03
CN1CC[NH+](CCOC2=CC=C(NC(=O)C(C)(C)C(=O)[O-])C=C2)CC1	REAL300004572290	1	52	0.0	-81.49	395.01	7.19	-74.30
C[NH+]1CCN(CCOC2=CC=C(NC(=O)CC(C)(C)CC(=O)[O-])C=C2)CC1	REAL300004572291	0	58	0.0	-76.45	425.65	7.56	-68.89
CN1CC[NH+](CCOC2=CC=C(NC(=O)CC(C)(C)CC(=O)[O-])C=C2)CC1	REAL300004572291	1	58	0.0	-75.84	424.37	7.49	-68.35
C[NH+]1CCN(CCOC2=CC=C(NC(=O)CCCC(=O)[O-])C=C2)CC1	REAL300004572292	0	52	0.0	-80.50	403.30	6.72	-73.78
CN1CC[NH+](CCOC2=CC=C(NC(=O)CCCC(=O)[O-])C=C2)CC1	REAL300004572292	1	52	0.0	-79.86	402.02	6.67	-73.19
CC(CC(=O)[O-])CC(=O)NC1=CC=C(OCCN2CC[NH+](C)CC2)C=C1	REAL300004572293	0	55	0.0	-79.01	415.90	7.19	-71.82
CC(CC(=O)[O-])CC(=O)NC1=CC=C(OCC[NH+]2CCN(C)CC2)C=C1	REAL300004572293	1	55	0.0	-78.49	414.63	7.12	-71.37
C[NH+]1CCN(CCOC2=CC=C(NC(=O)C3=NOC(C(=O)[O-])=C3)C=C2)CC1	REAL300004572294	0	49	0.0	-64.76	396.36	5.53	-59.23
CN1CC[NH+](CCOC2=CC=C(NC(=O)C3=NOC(C(=O)[O-])=C3)C=C2)CC1	REAL300004572294	1	49	0.0	-65.53	396.08	5.64	-59.89
C[NH+]1CCN(CCOC2=CC=C(NC(=O)C3(C(=O)[O-])CCCC3)C=C2)CC1	REAL300004572295	0	56	0.0	-69.79	419.69	7.56	-62.23
CN1CC[NH+](CCOC2=CC=C(NC(=O)C3(C(=O)[O-])CCCC3)C=C2)CC1	REAL300004572295	1	56	0.0	-68.01	419.41	7.63	-60.38
CC1=C(C(=O)NC2=CC=C(OCCN3CC[NH+](C)CC3)C=C2)C=C(C(=O)[O-])O1	REAL300004572296	0	53	0.0	-71.51	418.65	7.11	-64.40
CC1=C(C(=O)NC2=CC=C(OCC[NH+]3CCN(C)CC3)C=C2)C=C(C(=O)[O-])O1	REAL300004572296	1	53	0.0	-71.91	418.63	7.20	-64.71
CC1=C(C(=O)[O-])OC(C(=O)NC2=CC=C(OCCN3CC[NH+](C)CC3)C=C2)=C1	REAL300004572297	0	53	0.0	-68.93	419.85	6.93	-62.00
CC1=C(C(=O)[O-])OC(C(=O)NC2=CC=C(OCC[NH+]3CCN(C)CC3)C=C2)=C1	REAL300004572297	1	53	0.0	-69.45	420.00	7.01	-62.44
C[NH+]1CCN(CCOC2=CC=C(NC(=O)CN3C=C(C(=O)[O-])C=N3)C=C2)CC1	REAL300004572298	0	53	0.0	-86.20	423.23	6.28	-79.92
CN1CC[NH+](CCOC2=CC=C(NC(=O)CN3C=C(C(=O)[O-])C=N3)C=C2)CC1	REAL300004572298	1	53	0.0	-85.33	421.96	6.22	-79.11
C[NH+]1CCN(CCOC2=CC=C(NC(=O)C3=CC=C(C=CC(=O)[O-])O3)C=C2)CC1	REAL300004572299	0	54	0.0	-72.18	436.61	7.76	-64.42
CN1CC[NH+](CCOC2=CC=C(NC(=O)C3=CC=C(C=CC(=O)[O-])O3)C=C2)CC1	REAL300004572299	1	54	0.0	-72.07	434.76	7.64	-64.43
C[NH+]1CCN(CCOC2=CC=C(NC(=O)CCSCC(=O)[O-])C=C2)CC1	REAL300004572300	0	53	0.0	-75.15	426.32	7.31	-67.84
CN1CC[NH+](CCOC2=CC=C(NC(=O)CCSCC(=O)[O-])C=C2)CC1	REAL300004572300	1	53	0.0	-74.87	425.05	7.26	-67.61
C[NH+]1CCN(CCOC2=CC=C(NC(=O)C3=CC=C(C(=O)[O-])C=N3)C=C2)CC1	REAL300004572301	0	52	0.0	-68.85	414.46	6.45	-62.40
CN1CC[NH+](CCOC2=CC=C(NC(=O)C3=CC=C(C(=O)[O-])C=N3)C=C2)CC1	REAL300004572301	1	52	0.0	-68.23	412.63	6.33	-61.90
C[NH+]1CCN(CCOC2=CC=C(NC(=O)COCC(=O)[O-])C=C2)CC1	REAL300004572302	0	50	0.0	-83.19	395.42	5.88	-77.31
CN1CC[NH+](CCOC2=CC=C(NC(=O)COCC(=O)[O-])C=C2)CC1	REAL300004572302	1	50	0.0	-82.48	394.15	5.83	-76.65
CN1N=C(C(=O)[O-])C=C1C(=O)NC1=CC=C(OCCN2CC[NH+](C)CC2)C=C1	REAL300004572303	0	53	0.0	-75.42	417.01	5.66	-69.76
CN1N=C(C(=O)[O-])C=C1C(=O)NC1=CC=C(OCC[NH+]2CCN(C)CC2)C=C1	REAL300004572303	1	53	0.0	-75.86	417.08	5.73	-70.13
C[C@@H]1C[C@H](C(=O)NC2=CC=C(OCCN3CC[NH+](C)CC3)C=C2)O[C@H]1C(=O)[O-]	REAL300004572304	0	57	0.0	-82.44	439.54	7.58	-74.86
C[C@@H]1C[C@H](C(=O)NC2=CC=C(OCC[NH+]3CCN(C)CC3)C=C2)O[C@H]1C(=O)[O-]	REAL300004572304	1	57	0.0	-83.89	437.22	7.39	-76.50
C[NH+]1CCN(CCOC2=CC=C(NC(=O)C(C)(C)CCC(=O)[O-])C=C2)CC1	REAL300004572305	0	58	0.0	-81.77	434.49	7.66	-74.11
CN1CC[NH+](CCOC2=CC=C(NC(=O)C(C)(C)CCC(=O)[O-])C=C2)CC1	REAL300004572305	1	58	0.0	-81.20	433.22	7.60	-73.60
C[NH+]1CCN(CCOC2=CC=C(NC(=O)C3=CC=C(CC(=O)[O-])C=C3)C=C2)CC1	REAL300004572306	0	56	0.0	-72.29	438.68	8.89	-63.40
CN1CC[NH+](CCOC2=CC=C(NC(=O)C3=CC=C(CC(=O)[O-])C=C3)C=C2)CC1	REAL300004572306	1	56	0.0	-73.09	437.69	8.81	-64.28
C[NH+]1CCN(CCOC2=CC=C(NC(=O)C=CC3=CC(C(=O)[O-])=CO3)C=C2)CC1	REAL300004572307	0	54	0.0	-75.12	436.10	7.64	-67.48
CN1CC[NH+](CCOC2=CC=C(NC(=O)C=CC3=CC(C(=O)[O-])=CO3)C=C2)CC1	REAL300004572307	1	54	0.0	-75.43	434.55	7.50	-67.93
C[NH+]1CCN(CCOC2=CC=C(NC(=O)C=CC3=CC=C(C(=O)[O-])O3)C=C2)CC1	REAL300004572308	0	54	0.0	-74.37	437.63	8.00	-66.37
CN1CC[NH+](CCOC2=CC=C(NC(=O)C=CC3=CC=C(C(=O)[O-])O3)C=C2)CC1	REAL300004572308	1	54	0.0	-74.35	435.84	7.88	-66.47
C[NH+]1CCN(CCOC2=CC=C(NC(=O)[C@H]3CC[C@@H](C(=O)[O-])C3)C=C2)CC1	REAL300004572309	0	56	0.0	-80.27	424.95	7.68	-72.59
CN1CC[NH+](CCOC2=CC=C(NC(=O)[C@H]3CC[C@@H](C(=O)[O-])C3)C=C2)CC1	REAL300004572309	1	56	0.0	-80.12	423.21	7.62	-72.50
CC1=CC=C(C(=O)NC2=CC=C(OCCN3CC[NH+](C)CC3)C=C2)C=C1C(=O)[O-]	REAL300004572310	0	56	0.0	-80.91	431.56	8.49	-72.42
CC1=CC=C(C(=O)NC2=CC=C(OCC[NH+]3CCN(C)CC3)C=C2)C=C1C(=O)[O-]	REAL300004572310	1	56	0.0	-82.30	431.51	8.57	-73.73
C[NH+]1CCN(CCOC2=CC=C(NC(=O)C3=CN=CC(C(=O)[O-])=C3)C=C2)CC1	REAL300004572311	0	52	0.0	-74.20	410.66	6.16	-68.04
CN1CC[NH+](CCOC2=CC=C(NC(=O)C3=CN=CC(C(=O)[O-])=C3)C=C2)CC1	REAL300004572311	1	52	0.0	-75.39	410.39	6.27	-69.12
CC1=NC=C(C(=O)[O-])C=C1C(=O)NC1=CC=C(OCCN2CC[NH+](C)CC2)C=C1	REAL300004572312	0	55	0.0	-67.01	426.99	6.84	-60.17
CC1=NC=C(C(=O)[O-])C=C1C(=O)NC1=CC=C(OCC[NH+]2CCN(C)CC2)C=C1	REAL300004572312	1	55	0.0	-67.51	427.32	6.90	-60.61
C[NH+]1CCN(CCOC2=CC=C(NC(=O)CN3C=CC(C(=O)[O-])=N3)C=C2)CC1	REAL300004572313	0	53	0.0	-98.00	422.57	6.29	-91.71
CN1CC[NH+](CCOC2=CC=C(NC(=O)CN3C=CC(C(=O)[O-])=N3)C=C2)CC1	REAL300004572313	1	53	0.0	-97.23	421.29	6.23	-91.00
C[NH+]1CCN(CCOC2=CC=C(NC(=O)[C@H]3CC[C@H]3C(=O)[O-])C=C2)CC1	REAL300004572314	0	53	0.0	-74.89	403.94	6.82	-68.07
CN1CC[NH+](CCOC2=CC=C(NC(=O)[C@H]3CC[C@H]3C(=O)[O-])C=C2)CC1	REAL300004572314	1	53	0.0	-72.34	403.75	6.91	-65.43
C[NH+]1CCN(CCOC2=CC=C(NC(=O)[C@H]3CC[C@H]3C(=O)[O-])C=C2)CC1	REAL300004572315	0	53	0.0	-74.89	403.94	6.82	-68.07
CN1CC[NH+](CCOC2=CC=C(NC(=O)[C@H]3CC[C@H]3C(=O)[O-])C=C2)CC1	REAL300004572315	1	53	0.0	-72.34	403.75	6.91	-65.43
C[NH+]1CCN(CCOC2=CC=C(NC(=O)[C@H]3C[C@H]3C(=O)[O-])C=C2)CC1	REAL300004572316	0	50	0.0	-86.39	389.30	7.55	-78.84
CN1CC[NH+](CCOC2=CC=C(NC(=O)[C@H]3C[C@H]3C(=O)[O-])C=C2)CC1	REAL300004572316	1	50	0.0	-82.05	387.06	7.35	-74.70
CC1=C(C(=O)NC2=CC=C(OCCN3CC[NH+](C)CC3)C=C2)OC(C(=O)[O-])=C1	REAL300004572317	0	53	0.0	-69.00	421.52	7.24	-61.76
CC1=C(C(=O)NC2=CC=C(OCC[NH+]3CCN(C)CC3)C=C2)OC(C(=O)[O-])=C1	REAL300004572317	1	53	0.0	-69.09	419.44	7.14	-61.95
CCC(C(=O)[O-])C(=O)NC1=CC=C(OCCN2CC[NH+](C)CC2)C=C1	REAL300004572318	0	52	0.0	-68.77	400.18	6.39	-62.38
CCC(C(=O)[O-])C(=O)NC1=CC=C(OCC[NH+]2CCN(C)CC2)C=C1	REAL300004572318	1	52	0.0	-67.64	400.11	6.50	-61.14
CC(C)C(C(=O)[O-])C(=O)NC1=CC=C(OCCN2CC[NH+](C)CC2)C=C1	REAL300004572319	0	55	0.0	-69.84	415.99	6.98	-62.86
CC(C)C(C(=O)[O-])C(=O)NC1=CC=C(OCC[NH+]2CCN(C)CC2)C=C1	REAL300004572319	1	55	0.0	-69.32	415.97	7.07	-62.25
C[NH+]1CCN(CCOC2=CC=C(NC(=O)[C@H]3CCCC[C@H]3C(=O)[O-])C=C2)CC1	REAL300004572320	0	59	0.0	-83.49	433.03	8.62	-74.87
CN1CC[NH+](CCOC2=CC=C(NC(=O)[C@H]3CCCC[C@H]3C(=O)[O-])C=C2)CC1	REAL300004572320	1	59	0.0	-79.45	431.31	8.50	-70.95
C[NH+]1CCN(CCOC2=CC=C(NC(=O)[C@@H]3C[C@H]3C(=O)[O-])C=C2)CC1	REAL300004572321	0	50	0.0	-75.26	391.87	6.49	-68.77
CN1CC[NH+](CCOC2=CC=C(NC(=O)[C@@H]3C[C@H]3C(=O)[O-])C=C2)CC1	REAL300004572321	1	50	0.0	-75.43	391.64	6.59	-68.84
C[NH+]1CCN(CCOC2=CC=C(NC(=O)C3CC4(CC4C(=O)[O-])C3)C=C2)CC1	REAL300004572322	0	57	0.0	-78.03	437.57	8.46	-69.57
CN1CC[NH+](CCOC2=CC=C(NC(=O)C3CC4(CC4C(=O)[O-])C3)C=C2)CC1	REAL300004572322	1	57	0.0	-84.78	433.18	9.12	-75.66
C[NH+]1CCN(CCOC2=CC=C(NC(=O)[C@H]3C[C@@H](C(=O)[O-])C3)C=C2)CC1	REAL300004572323	0	53	0.0	-79.98	409.00	7.15	-72.83
CN1CC[NH+](CCOC2=CC=C(NC(=O)[C@H]3C[C@@H](C(=O)[O-])C3)C=C2)CC1	REAL300004572323	1	53	0.0	-78.85	406.98	7.06	-71.79
CC(C)[C@@]1(C(=O)[O-])C[C@@H]1C(=O)NC1=CC=C(OCCN2CC[NH+](C)CC2)C=C1	REAL300004572324	0	59	0.0	-87.14	447.72	9.26	-77.88
CC(C)[C@@]1(C(=O)[O-])C[C@@H]1C(=O)NC1=CC=C(OCC[NH+]2CCN(C)CC2)C=C1	REAL300004572324	1	59	0.0	-82.99	443.63	9.04	-73.95
CC1=CC=C(C(=O)[O-])C=C1C(=O)NC1=CC=C(OCCN2CC[NH+](C)CC2)C=C1	REAL300004572325	0	56	0.0	-70.97	432.85	8.85	-62.12
CC1=CC=C(C(=O)[O-])C=C1C(=O)NC1=CC=C(OCC[NH+]2CCN(C)CC2)C=C1	REAL300004572325	1	56	0.0	-70.75	431.08	8.74	-62.01
C[NH+]1CCN(CCOC2=CC=C(NC(=O)C3CC(C)(C(=O)[O-])C3)C=C2)CC1	REAL300004572326	0	56	0.0	-71.42	425.66	7.53	-63.89
CN1CC[NH+](CCOC2=CC=C(NC(=O)C3CC(C)(C(=O)[O-])C3)C=C2)CC1	REAL300004572326	1	56	0.0	-75.54	420.20	7.29	-68.25
C[NH+]1CCN(CCOC2=CC=C(NC(=O)C3=C(C(=O)[O-])SC=C3)C=C2)CC1	REAL300004572327	0	50	0.0	-81.11	402.60	7.82	-73.29
CN1CC[NH+](CCOC2=CC=C(NC(=O)C3=C(C(=O)[O-])SC=C3)C=C2)CC1	REAL300004572327	1	50	0.0	-80.60	402.51	7.91	-72.69
C[NH+]1CCN(CCOC2=CC=C(NC(=O)C3=CC(C(=O)[O-])=NN3)C=C2)CC1	REAL300004572328	0	50	0.0	-77.14	399.37	4.38	-72.76
CC1=C(C(=O)[O-])C=NC=C1C(=O)NC1=CC=C(OCCN2CC[NH+](C)CC2)C=C1	REAL300004572329	0	55	0.0	-75.38	422.67	6.95	-68.43
CC1=C(C(=O)[O-])C=NC=C1C(=O)NC1=CC=C(OCC[NH+]2CCN(C)CC2)C=C1	REAL300004572329	1	55	0.0	-75.72	420.91	6.83	-68.89
CCCC(C(=O)[O-])C(=O)NC1=CC=C(OCCN2CC[NH+](C)CC2)C=C1	REAL300004572330	0	55	0.0	-66.38	416.36	7.18	-59.20
CCCC(C(=O)[O-])C(=O)NC1=CC=C(OCC[NH+]2CCN(C)CC2)C=C1	REAL300004572330	1	55	0.0	-68.03	421.61	7.28	-60.75
CC1=CC(C(=O)[O-])=CC=C1C(=O)NC1=CC=C(OCCN2CC[NH+](C)CC2)C=C1	REAL300004572331	0	56	0.0	-76.10	432.85	8.85	-67.25
CC1=CC(C(=O)[O-])=CC=C1C(=O)NC1=CC=C(OCC[NH+]2CCN(C)CC2)C=C1	REAL300004572331	1	56	0.0	-75.24	432.13	8.71	-66.53
CN1C(C(=O)[O-])=CC=C1C(=O)NC1=CC=C(OCCN2CC[NH+](C)CC2)C=C1	REAL300004572332	0	54	0.0	-75.05	418.14	7.19	-67.86
CN1C(C(=O)[O-])=CC=C1C(=O)NC1=CC=C(OCC[NH+]2CCN(C)CC2)C=C1	REAL300004572332	1	54	0.0	-74.45	417.24	7.27	-67.18
C[NH+]1CCN(CCOC2=CC=C(NC(=O)C3(C(=O)[O-])CC=CC3)C=C2)CC1	REAL300004572333	0	54	0.0	-66.61	411.92	7.46	-59.15
CN1CC[NH+](CCOC2=CC=C(NC(=O)C3(C(=O)[O-])CC=CC3)C=C2)CC1	REAL300004572333	1	54	0.0	-67.84	411.74	7.51	-60.33
CC1=C(C(=O)[O-])C(C(=O)NC2=CC=C(OCCN3CC[NH+](C)CC3)C=C2)=NN1	REAL300004572334	0	53	0.0	-79.44	413.39	5.81	-73.63
C[NH+]1CCN(CCOC2=CC=C(NC(=O)CC3(CC(=O)[O-])CC3)C=C2)CC1	REAL300004572335	0	56	0.0	-70.44	426.56	7.73	-62.71
CN1CC[NH+](CCOC2=CC=C(NC(=O)CC3(CC(=O)[O-])CC3)C=C2)CC1	REAL300004572335	1	56	0.0	-71.47	426.50	7.80	-63.67
C[NH+]1CCN(CCOC2=CC=C(NC(=O)C3=CSC(C(=O)[O-])=N3)C=C2)CC1	REAL300004572336	0	49	0.0	-68.15	406.72	5.33	-62.82
CN1CC[NH+](CCOC2=CC=C(NC(=O)C3=CSC(C(=O)[O-])=N3)C=C2)CC1	REAL300004572336	1	49	0.0	-67.92	405.17	5.18	-62.74
COC(C(=O)[O-])C(=O)NC1=CC=C(OCCN2CC[NH+](C)CC2)C=C1	REAL300004572337	0	50	0.0	-70.22	391.29	5.57	-64.65
COC(C(=O)[O-])C(=O)NC1=CC=C(OCC[NH+]2CCN(C)CC2)C=C1	REAL300004572337	1	50	0.0	-69.27	391.53	5.67	-63.60
C[NH+]1CCN(CCOC2=CC=C(NC(=O)[C@@]3(C)C[C@H]3C(=O)[O-])C=C2)CC1	REAL300004572338	0	53	0.0	-86.93	409.40	7.73	-79.20
CN1CC[NH+](CCOC2=CC=C(NC(=O)[C@@]3(C)C[C@H]3C(=O)[O-])C=C2)CC1	REAL300004572338	1	53	0.0	-87.31	404.87	8.02	-79.29
C[NH+]1CCN(CCOC2=CC=C(NC(=O)C34CC(C(=O)[O-])(C3)CO4)C=C2)CC1	REAL300004572339	0	55	0.0	-72.01	425.81	5.54	-66.47
CN1CC[NH+](CCOC2=CC=C(NC(=O)C34CC(C(=O)[O-])(C3)CO4)C=C2)CC1	REAL300004572339	1	55	0.0	-69.40	425.16	5.65	-63.75
CC(C(=O)[O-])C(=O)NC1=CC=C(OCCN2CC[NH+](C)CC2)C=C1	REAL300004572340	0	49	0.0	-80.53	376.84	6.53	-74.00
CC(C(=O)[O-])C(=O)NC1=CC=C(OCC[NH+]2CCN(C)CC2)C=C1	REAL300004572340	1	49	0.0	-80.46	377.66	6.58	-73.88
CC1CC1(C(=O)[O-])C(=O)NC1=CC=C(OCCN2CC[NH+](C)CC2)C=C1	REAL300004572341	0	53	0.0	-66.84	403.91	7.43	-59.41
CC1CC1(C(=O)[O-])C(=O)NC1=CC=C(OCC[NH+]2CCN(C)CC2)C=C1	REAL300004572341	1	53	0.0	-64.46	401.64	7.31	-57.15
CN1N=CC(C(=O)[O-])=C1C(=O)NC1=CC=C(OCCN2CC[NH+](C)CC2)C=C1	REAL300004572342	0	53	0.0	-75.29	423.23	5.58	-69.71
CN1N=CC(C(=O)[O-])=C1C(=O)NC1=CC=C(OCC[NH+]2CCN(C)CC2)C=C1	REAL300004572342	1	53	0.0	-75.87	420.96	5.51	-70.36
CC1=C(C(=O)[O-])C=CC=C1C(=O)NC1=CC=C(OCCN2CC[NH+](C)CC2)C=C1	REAL300004572343	0	56	0.0	-81.19	427.34	8.72	-72.47
CC1=C(C(=O)[O-])C=CC=C1C(=O)NC1=CC=C(OCC[NH+]2CCN(C)CC2)C=C1	REAL300004572343	1	56	0.0	-78.83	426.18	8.61	-70.22
C=C1CCC1(C(=O)[O-])C(=O)NC1=CC=C(OCCN2CC[NH+](C)CC2)C=C1	REAL300004572344	0	54	0.0	-68.43	416.89	7.60	-60.83
C=C1CCC1(C(=O)[O-])C(=O)NC1=CC=C(OCC[NH+]2CCN(C)CC2)C=C1	REAL300004572344	1	54	0.0	-67.16	415.59	7.54	-59.62
C[NH+]1CCN(CCOC2=CC=C(NC(=O)C3=CC(C(=O)[O-])=CS3)C=C2)CC1	REAL300004572345	0	50	0.0	-77.15	408.72	6.98	-70.17
CN1CC[NH+](CCOC2=CC=C(NC(=O)C3=CC(C(=O)[O-])=CS3)C=C2)CC1	REAL300004572345	1	50	0.0	-78.53	408.44	7.08	-71.45
CC(C)[C@]1(C(=O)NC2=CC=C(OCCN3CC[NH+](C)CC3)C=C2)C[C@H]1C(=O)[O-]	REAL300004572346	0	59	0.0	-83.58	444.97	8.26	-75.32
CC(C)[C@]1(C(=O)NC2=CC=C(OCC[NH+]3CCN(C)CC3)C=C2)C[C@H]1C(=O)[O-]	REAL300004572346	1	59	0.0	-79.30	442.83	8.08	-71.22
C[NH+]1CCN(CCOC2=CC=C(NC(=O)[C@H]3[C@@H](C(=O)[O-])C3(C)C)C=C2)CC1	REAL300004572347	0	56	0.0	-77.76	423.87	7.70	-70.06
CN1CC[NH+](CCOC2=CC=C(NC(=O)[C@H]3[C@@H](C(=O)[O-])C3(C)C)C=C2)CC1	REAL300004572347	1	56	0.0	-73.98	422.13	7.59	-66.39
COC1=NC2=CC=CC=C2C(CNC(=O)C[N@@H+]2CCCC(C(=O)[O-])C2)=C1	REAL300004572459	0	49	0.0	-49.62	380.77	6.13	-43.49
COC1=NC2=CC=CC=C2C(CNC(=O)C[N@H+]2CCCC(C(=O)[O-])C2)=C1	REAL300004572459	1	49	0.0	-50.34	378.85	5.69	-44.65
CC1=CC=C(N2CCCC(NC(=O)C[N@@H+]3CCCC(C(=O)[O-])C3)C2)C=C1	REAL300004572618	0	55	0.0	-48.43	412.51	8.86	-39.57
CC1=CC=C(N2CCCC(NC(=O)C[N@H+]3CCCC(C(=O)[O-])C3)C2)C=C1	REAL300004572618	1	55	0.0	-50.09	409.34	8.71	-41.38
C[N@H+](CC1=CC=CC=C1)C1CCN(C(=O)C2=CC=C(C(=O)[O-])C=C2)C1	REAL300004572670	0	47	0.0	-80.51	366.67	10.74	-69.77
C[N@@H+](CC1=CC=CC=C1)C1CCN(C(=O)C2=CC=C(C(=O)[O-])C=C2)C1	REAL300004572670	1	47	0.0	-80.62	366.46	10.73	-69.89
C[N@H+](CC1=CC=CC=C1)C1CCN(C(=O)C2=CC=CC(OCC(=O)[O-])=C2)C1	REAL300004572671	0	51	0.0	-70.61	401.68	11.16	-59.45
C[N@@H+](CC1=CC=CC=C1)C1CCN(C(=O)C2=CC=CC(OCC(=O)[O-])=C2)C1	REAL300004572671	1	51	0.0	-88.57	397.68	11.00	-77.57
C[N@H+](CC1=CC=CC=C1)C1CCN(C(=O)C2=CC=CC(C(=O)[O-])=C2)C1	REAL300004572672	0	47	0.0	-67.25	366.51	10.73	-56.52
C[N@@H+](CC1=CC=CC=C1)C1CCN(C(=O)C2=CC=CC(C(=O)[O-])=C2)C1	REAL300004572672	1	47	0.0	-91.91	366.60	10.72	-81.19
C[N@H+](CC1=CC=CC=C1)C1CCN(C(=O)C2=CC=C(C(=O)[O-])S2)C1	REAL300004572673	0	44	0.0	-74.65	361.18	10.09	-64.56
C[N@@H+](CC1=CC=CC=C1)C1CCN(C(=O)C2=CC=C(C(=O)[O-])S2)C1	REAL300004572673	1	44	0.0	-74.59	361.05	10.09	-64.50
C[N@H+](CC1=CC=CC=C1)C1CCN(C(=O)C2=CC=CC(C(=O)[O-])=N2)C1	REAL300004572674	0	46	0.0	-64.70	367.18	9.90	-54.80
C[N@@H+](CC1=CC=CC=C1)C1CCN(C(=O)C2=CC=CC(C(=O)[O-])=N2)C1	REAL300004572674	1	46	0.0	-64.79	367.12	9.87	-54.92
CC(SC1=CC=CC=C1C(=O)N1CCC([N@H+](C)CC2=CC=CC=C2)C1)C(=O)[O-]	REAL300004572675	0	54	0.0	-80.53	425.50	12.61	-67.92
CC(SC1=CC=CC=C1C(=O)N1CCC([N@@H+](C)CC2=CC=CC=C2)C1)C(=O)[O-]	REAL300004572675	1	54	0.0	-81.19	425.68	12.59	-68.60
C[N@H+](CC1=CC=CC=C1)C1CCN(C(=O)CCC2=CC=C(C(=O)[O-])C=C2)C1	REAL300004572676	0	53	0.0	-81.88	418.77	12.76	-69.12
C[N@@H+](CC1=CC=CC=C1)C1CCN(C(=O)CCC2=CC=C(C(=O)[O-])C=C2)C1	REAL300004572676	1	53	0.0	-82.65	418.71	12.76	-69.89
C[N@H+](CC1=CC=CC=C1)C1CCN(C(=O)C2=CC=NC(C(=O)[O-])=C2)C1	REAL300004572677	0	46	0.0	-92.51	362.71	9.00	-83.51
C[N@@H+](CC1=CC=CC=C1)C1CCN(C(=O)C2=CC=NC(C(=O)[O-])=C2)C1	REAL300004572677	1	46	0.0	-92.95	362.55	9.00	-83.95
C[N@H+](CC1=CC=CC=C1)C1CCN(C(=O)C=CC2=CC=C(C(=O)[O-])C=C2)C1	REAL300004572678	0	51	0.0	-81.92	406.49	12.41	-69.51
C[N@@H+](CC1=CC=CC=C1)C1CCN(C(=O)C=CC2=CC=C(C(=O)[O-])C=C2)C1	REAL300004572678	1	51	0.0	-82.73	406.43	12.41	-70.32
C[N@H+](CC1=CC=CC=C1)C1CCN(C(=O)C2=CC(C(=O)[O-])=CC([N+](=O)[O-])=C2)C1	REAL300004572679	0	49	0.0	-66.03	394.81	11.40	-54.63
C[N@@H+](CC1=CC=CC=C1)C1CCN(C(=O)C2=CC(C(=O)[O-])=CC([N+](=O)[O-])=C2)C1	REAL300004572679	1	49	0.0	-66.39	394.67	11.40	-54.99
C[N@H+](CC1=CC=CC=C1)C1CCN(C(=O)C2=CC(C(=O)[O-])=CC([N+](=O)[O-])=C2)C1	REAL300004572680	0	49	0.0	-66.03	394.81	11.40	-54.63
C[N@@H+](CC1=CC=CC=C1)C1CCN(C(=O)C2=CC(C(=O)[O-])=CC([N+](=O)[O-])=C2)C1	REAL300004572680	1	49	0.0	-66.39	394.67	11.40	-54.99
C[N@H+](CC1=CC=CC=C1)C1CCN(C(=O)C2=CC=C(C(=O)[O-])O2)C1	REAL300004572681	0	44	0.0	-67.46	356.13	9.60	-57.86
C[N@@H+](CC1=CC=CC=C1)C1CCN(C(=O)C2=CC=C(C(=O)[O-])O2)C1	REAL300004572681	1	44	0.0	-67.72	356.12	9.59	-58.13
C[N@H+](CC1=CC=CC=C1)C1CCN(C(=O)CCC2=CC=CC=C2C(=O)[O-])C1	REAL300004572682	0	53	0.0	-75.17	409.84	12.49	-62.68
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C[NH+]1CCC(C2CCN(C(=O)C3(C(=O)[O-])CCCC3)C2)CC1	REAL300004573106	0	50	0.0	-69.90	353.56	9.33	-60.57
C[NH+]1CCC(C2CCN(C(=O)CC3CCCC4=CC=C(C(=O)[O-])C=C43)C2)CC1	REAL300004573107	0	60	0.0	-77.46	438.84	13.08	-64.38
CC1=C(C(=O)N2CCC(C3CC[NH+](C)CC3)C2)C=C(C(=O)[O-])O1	REAL300004573108	0	47	0.0	-73.22	358.49	8.94	-64.28
CC1=C(C(=O)[O-])OC(C(=O)N2CCC(C3CC[NH+](C)CC3)C2)=C1	REAL300004573109	0	47	0.0	-70.55	361.31	9.09	-61.46
C[NH+]1CCC(C2CCN(C(=O)CN3C=C(C(=O)[O-])C=N3)C2)CC1	REAL300004573110	0	47	0.0	-84.54	366.64	8.28	-76.26
C[NH+]1CCC(C2CCN(C(=O)C3=CC=C(C=CC(=O)[O-])O3)C2)CC1	REAL300004573111	0	48	0.0	-71.50	376.49	9.72	-61.78
C[NH+]1CCC(C2CCN(C(=O)C3(C(=O)[O-])CC4(CCC4)C3)C2)CC1	REAL300004573112	0	54	0.0	-74.35	388.88	10.44	-63.91
C[NH+]1CCC(C2CCN(C(=O)C3=CC=C(OCC(=O)[O-])C=C3)C2)CC1	REAL300004573113	0	51	0.0	-77.20	384.76	9.92	-67.28
C[NH+]1CCC(C2CCN(C(=O)C3CC(C(=O)[O-])=NN3C3=CC=CC=C3)C2)CC1	REAL300004573114	0	56	0.0	-85.28	427.49	10.67	-74.61
C[NH+]1CCC(C2CCN(C(=O)CCSCC(=O)[O-])C2)CC1	REAL300004573115	0	47	0.0	-74.28	369.75	9.36	-64.92
C[NH+]1CCC(C2CCN(C(=O)C3=CC=C(C(=O)[O-])C=N3)C2)CC1	REAL300004573116	0	46	0.0	-70.22	353.71	8.81	-61.41
CN1N=C(C(=O)[O-])C=C1C(=O)N1CCC(C2CC[NH+](C)CC2)C1	REAL300004573117	0	47	0.0	-77.33	356.09	7.47	-69.86
C[C@@H]1C[C@H](C(=O)N2CCC(C3CC[NH+](C)CC3)C2)O[C@H]1C(=O)[O-]	REAL300004573118	0	51	0.0	-84.29	378.01	9.51	-74.78
C[NH+]1CCC(C2CCN(C(=O)C(C)(C)CCC(=O)[O-])C2)CC1	REAL300004573119	0	52	0.0	-81.95	367.04	9.09	-72.86
C[NH+]1CCC(C2CCN(C(=O)C3=CC=C(CC(=O)[O-])C=C3)C2)CC1	REAL300004573120	0	50	0.0	-76.02	375.95	10.42	-65.60
C[NH+]1CCC(C2CCN(C(=O)C3=CC=C(C=CC(=O)[O-])C=C3)C2)CC1	REAL300004573121	0	51	0.0	-78.54	385.85	10.93	-67.61
C[NH+]1CCC(C2CCN(C(=O)C=CC3=CC(C(=O)[O-])=CO3)C2)CC1	REAL300004573122	0	48	0.0	-77.15	378.19	9.57	-67.58
C[NH+]1CCC(C2CCN(C(=O)C3=CC=CC=C3CCC(=O)[O-])C2)CC1	REAL300004573123	0	53	0.0	-79.88	396.30	11.22	-68.66
C[NH+]1CCC(C2CCN(C(=O)COCC3=C(C(=O)[O-])N=CO3)C2)CC1	REAL300004573124	0	50	0.0	-88.31	392.73	5.94	-82.37
C[NH+]1CCC(C2CCN(C(=O)C=CC3=CC=C(C(=O)[O-])O3)C2)CC1	REAL300004573125	0	48	0.0	-74.82	379.81	9.93	-64.89
C[NH+]1CCC(C2CCN(C(=O)[C@H]3CC[C@@H](C(=O)[O-])C3)C2)CC1	REAL300004573126	0	50	0.0	-82.47	364.17	9.53	-72.94
CC1=CC=C(C(=O)N2CCC(C3CC[NH+](C)CC3)C2)C=C1C(=O)[O-]	REAL300004573127	0	50	0.0	-88.46	369.80	10.18	-78.28
C[NH+]1CCC(C2CCN(C(=O)C3=CN=CC(C(=O)[O-])=C3)C2)CC1	REAL300004573128	0	46	0.0	-67.46	348.89	7.87	-59.59
CC1=NC=C(C(=O)[O-])C=C1C(=O)N1CCC(C2CC[NH+](C)CC2)C1	REAL300004573129	0	49	0.0	-69.05	371.28	8.59	-60.46
C[NH+]1CCC(C2CCN(C(=O)CN3C=CC(C(=O)[O-])=N3)C2)CC1	REAL300004573130	0	47	0.0	-95.24	366.02	8.30	-86.94
C[NH+]1CCC(C2CCN(C(=O)CCCN3C=CC(C(=O)[O-])=N3)C2)CC1	REAL300004573131	0	53	0.0	-95.03	409.61	9.70	-85.33
C[NH+]1CCC(C2CCN(C(=O)[C@H]3CC[C@@H](CCC(=O)[O-])O3)C2)CC1	REAL300004573132	0	54	0.0	-85.05	399.93	9.94	-75.11
C[NH+]1CCC(C2CCN(C(=O)CC[C@@H]3C[C@H](C(=O)[O-])CO3)C2)CC1	REAL300004573133	0	54	0.0	-76.61	402.14	8.98	-67.63
CC1=C(C(=O)N2CCC(C3CC[NH+](C)CC3)C2)OC(C(=O)[O-])=C1	REAL300004573134	0	47	0.0	-70.63	361.17	9.19	-61.44
C[NH+]1CCC(C2CCN(C(=O)[C@@H]3C4C=CC(CC4)[C@@H]3C(=O)[O-])C2)CC1	REAL300004573135	0	55	0.0	-79.72	383.03	11.40	-68.32
C[NH+]1CCC(C2CCN(C(=O)[C@H]3CCCC[C@H]3C(=O)[O-])C2)CC1	REAL300004573136	0	53	0.0	-71.05	372.89	10.20	-60.85
C[NH+]1CCC(C2CCN(C(=O)C3(C(=O)[O-])CC3C3=CC=CC=C3)C2)CC1	REAL300004573138	0	54	0.0	-79.32	406.26	11.69	-67.63
C[NH+]1CCC(C2CCN(C(=O)C3=C(CC(=O)[O-])C4=CC=CC=C4N3)C2)CC1	REAL300004573139	0	54	0.0	-88.86	406.62	10.96	-77.90
C[NH+]1CCC(C2CCN(C(=O)CN3C=C(C(=O)[O-])C4=CC=CC=C43)C2)CC1	REAL300004573140	0	54	0.0	-94.04	417.95	12.25	-81.79
C[NH+]1CCC(C2CCN(C(=O)C3CC4(CC4C(=O)[O-])C3)C2)CC1	REAL300004573141	0	51	0.0	-72.22	382.24	10.50	-61.72
CC(C)[C@@]1(C(=O)[O-])C[C@@H]1C(=O)N1CCC(C2CC[NH+](C)CC2)C1	REAL300004573142	0	53	0.0	-88.54	390.01	11.26	-77.28
CC1=CC=C(C(=O)[O-])C=C1C(=O)N1CCC(C2CC[NH+](C)CC2)C1	REAL300004573143	0	50	0.0	-73.53	376.02	10.40	-63.13
C[NH+]1CCC(C2CCN(C(=O)C3CC(C)(C(=O)[O-])C3)C2)CC1	REAL300004573144	0	50	0.0	-72.09	368.98	9.56	-62.53
C[NH+]1CCC(C2CCN(C(=O)C3=C(C(=O)[O-])SC=C3)C2)CC1	REAL300004573145	0	44	0.0	-85.67	345.89	9.80	-75.87
C[NH+]1CCC(C2CCN(C(=O)C3=CC(C(=O)[O-])=NN3)C2)CC1	REAL300004573146	0	44	0.0	-81.49	338.44	6.55	-74.94
CC1=C(C(=O)[O-])C=NC=C1C(=O)N1CCC(C2CC[NH+](C)CC2)C1	REAL300004573147	0	49	0.0	-74.71	366.00	8.47	-66.24
CC1=CC(C(=O)[O-])=CC=C1C(=O)N1CCC(C2CC[NH+](C)CC2)C1	REAL300004573148	0	50	0.0	-76.70	376.20	10.38	-66.32
C[NH+]1CCC(C2CCN(C(=O)C3=CC=C(C(=O)[O-])C=C3Cl)C2)CC1	REAL300004573149	0	47	0.0	-74.74	372.26	10.29	-64.45
C[NH+]1CCC(C2CCN(C(=O)C3CC4(CC(C(=O)[O-])C4)C3)C2)CC1	REAL300004573150	0	54	0.0	-78.52	400.88	11.00	-67.52
COC1=CC(C(=O)[O-])=NC(C(=O)N2CCC(C3CC[NH+](C)CC3)C2)=C1	REAL300004573151	0	50	0.0	-68.78	384.16	8.12	-60.66
CN1C(C(=O)[O-])=CC=C1C(=O)N1CCC(C2CC[NH+](C)CC2)C1	REAL300004573152	0	48	0.0	-78.16	356.45	8.98	-69.18
C[NH+]1CCC(C2CCN(C(=O)C3(C(=O)[O-])CC=CC3)C2)CC1	REAL300004573153	0	48	0.0	-71.47	346.39	9.17	-62.30
C[NH+]1CCC(C2CCN(C(=O)C3=CC=C(CCC(=O)[O-])C=C3)C2)CC1	REAL300004573154	0	53	0.0	-76.71	397.35	11.23	-65.48
CC1=NNC(C(=O)N2CCC(C3CC[NH+](C)CC3)C2)=C1C(=O)[O-]	REAL300004573155	0	47	0.0	-83.49	350.13	7.98	-75.51
CC1=C(C(=O)[O-])C(C(=O)N2CCC(C3CC[NH+](C)CC3)C2)=NN1	REAL300004573155	1	47	0.0	-85.97	354.93	8.25	-77.72
C[NH+]1CCC(C2CCN(C(=O)CC3(CC(=O)[O-])CC3)C2)CC1	REAL300004573156	0	50	0.0	-72.57	373.71	9.90	-62.67
C[NH+]1CCC(C2CCN(C(=O)C3CC4(C3)C(C(=O)[O-])C4(F)F)C2)CC1	REAL300004573157	0	51	0.0	-75.55	393.91	10.65	-64.90
C[NH+]1CCC(C2CCN(C(=O)C3=CSC(C(=O)[O-])=N3)C2)CC1	REAL300004573158	0	43	0.0	-68.26	346.23	7.65	-60.61
CC1=C(C(=O)N2CCC(C3CC[NH+](C)CC3)C2)C=C(C(=O)[O-])S1	REAL300004573159	0	47	0.0	-71.17	363.03	9.56	-61.61
C[NH+]1CCC(C2CCN(C(=O)C3=CC4=C(SC(C(=O)[O-])=C4)S3)C2)CC1	REAL300004573160	0	47	0.0	-80.03	383.81	10.41	-69.62
COC1=CC(C(=O)[O-])=C(Cl)C(C(=O)N2CCC(C3CC[NH+](C)CC3)C2)=C1	REAL300004573161	0	51	0.0	-78.38	397.83	9.43	-68.95
CC1=C(C(=O)[O-])C=CC(F)=C1C(=O)N1CCC(C2CC[NH+](C)CC2)C1	REAL300004573162	0	50	0.0	-71.96	383.90	10.44	-61.52
C[NH+]1CCC(C2CCN(C(=O)C3=CC4=C(C(=O)[O-])C=CC=C4S3)C2)CC1	REAL300004573163	0	50	0.0	-90.68	389.15	11.10	-79.58
C[NH+]1CCC(C2CCN(C(=O)CCC3=CC=CN=C3C(=O)[O-])C2)CC1	REAL300004573164	0	52	0.0	-83.53	393.65	9.62	-73.91
C[NH+]1CCC(C2CCN(C(=O)C34CC(C(=O)[O-])(C3)CO4)C2)CC1	REAL300004573165	0	49	0.0	-72.90	366.57	7.91	-64.99
C[NH+]1CCC(C2CCN(C(=O)/C=C/C3=CC=C(C(=O)[O-])C=C3)C2)CC1	REAL300004573166	0	51	0.0	-79.81	393.74	11.32	-68.49
C[NH+]1CCC(C2CCN(C(=O)C3(C(=O)[O-])CC4(CCC4)C3)C2)CC1	REAL300004573167	0	54	0.0	-74.35	388.88	10.44	-63.91
CN1N=CC(C(=O)[O-])=C1C(=O)N1CCC(C2CC[NH+](C)CC2)C1	REAL300004573168	0	47	0.0	-82.48	366.02	7.54	-74.94
C[NH+]1CCC(C2CCN(C(=O)C3=CC4=C(N3)C(C(=O)[O-])=CS4)C2)CC1	REAL300004573169	0	48	0.0	-71.68	379.63	9.26	-62.42
C[NH+]1CCC(C2CCN(C(=O)C3=CC4=C(C=C(C(=O)[O-])S4)N3)C2)CC1	REAL300004573170	0	48	0.0	-77.30	379.85	9.39	-67.91
C[NH+]1CCC(C2CCN(C(=O)C3=CC4=C(N3)C(C(=O)[O-])=CO4)C2)CC1	REAL300004573171	0	48	0.0	-72.24	371.01	8.40	-63.84
CC1=C(C(=O)[O-])C=CC=C1C(=O)N1CCC(C2CC[NH+](C)CC2)C1	REAL300004573172	0	50	0.0	-81.87	370.58	10.28	-71.59
C[NH+]1CCC(C2CCN(C(=O)C=CC3=CC=C(C(=O)[O-])N=C3)C2)CC1	REAL300004573173	0	50	0.0	-81.12	389.51	9.54	-71.58
C=C1CCC1(C(=O)[O-])C(=O)N1CCC(C2CC[NH+](C)CC2)C1	REAL300004573174	0	48	0.0	-71.52	354.20	9.17	-62.35
C[NH+]1CCC(C2CCN(C(=O)C3=CC(C(=O)[O-])=CS3)C2)CC1	REAL300004573175	0	44	0.0	-85.35	347.25	8.84	-76.51
C[NH+]1CCC(C2CCN(C(=O)[C@@H]3[C@H]4CC[C@H](O4)[C@@H]3C(=O)[O-])C2)CC1	REAL300004573176	0	52	0.0	-80.52	378.18	8.50	-72.02
C[NH+]1CCC(C2CCN(C(=O)C3=CC=CC4=C(C(=O)[O-])C=CC=C34)C2)CC1	REAL300004573177	0	53	0.0	-80.43	396.38	11.85	-68.58
CC(C)[C@]1(C(=O)N2CCC(C3CC[NH+](C)CC3)C2)C[C@H]1C(=O)[O-]	REAL300004573178	0	53	0.0	-76.06	383.37	9.85	-66.21
CC1=CC(C(=O)[O-])=CC=C1CC(=O)N1CCC(C2CC[NH+](C)CC2)C1	REAL300004573179	0	53	0.0	-86.82	401.31	11.31	-75.51
C[NH+]1CCC(C2CCN(C(=O)CC3=CC(C(=O)[O-])=CS3)C2)CC1	REAL300004573180	0	47	0.0	-84.25	376.14	9.98	-74.27
C[NH+]1CCC(C2CCN(C(=O)CC3=CC=C(C(=O)[O-])C(F)=C3)C2)CC1	REAL300004573181	0	50	0.0	-88.13	389.15	10.87	-77.26
C[NH+]1CCC(C2CCN(C(=O)[C@H]3[C@@H](C(=O)[O-])C3(C)C)C2)CC1	REAL300004573182	0	50	0.0	-78.75	365.98	9.66	-69.09
C[NH+]1CCC(C2CCN(C(=O)C3=C4CCCCC4=C(C(=O)[O-])S3)C2)CC1	REAL300004573183	0	54	0.0	-75.34	403.02	11.37	-63.97
C[NH+]1CCC(C2CCN(C(=O)C34CCC(C(=O)[O-])(CC3)CC4)C2)CC1	REAL300004573184	0	57	0.0	-77.74	392.56	10.45	-67.29
CCCCN1C=C(CNC(=O)C[N@@H+]2CCCC(C(=O)[O-])C2)C(C)=N1	REAL300004573261	0	52	0.0	-49.81	399.18	8.16	-41.65
CCCCN1C=C(CNC(=O)C[N@H+]2CCCC(C(=O)[O-])C2)C(C)=N1	REAL300004573261	1	52	0.0	-51.24	404.46	8.15	-43.09
COC1=CC=CC=C1C1CCC(C)CN1C(=O)C[N@@H+]1CCCC(C(=O)[O-])C1	REAL300004573376	0	57	0.0	-46.34	402.29	10.98	-35.36
COC1=CC=CC=C1C1CCC(C)CN1C(=O)C[N@H+]1CCCC(C(=O)[O-])C1	REAL300004573376	1	57	0.0	-45.95	408.48	11.00	-34.95
O=C([O-])C1CCC[N@H+](CC(=O)NC2CCC(C3=CC=CC(F)=C3)C2)C1	REAL300004573490	0	50	0.0	-51.19	384.43	10.09	-41.10
O=C([O-])C1CCC[N@@H+](CC(=O)NC2CCC(C3=CC=CC(F)=C3)C2)C1	REAL300004573490	1	50	0.0	-50.49	383.22	10.07	-40.42
CCCN1C=CN=C1CCCN(C)C(=O)C[N@@H+]1CCCC(C(=O)[O-])C1	REAL300004573619	0	55	0.0	-48.52	409.28	10.82	-37.70
CCCN1C=CN=C1CCCN(C)C(=O)C[N@H+]1CCCC(C(=O)[O-])C1	REAL300004573619	1	55	0.0	-51.70	415.43	10.84	-40.86
COC1=CC=NC(CNC(=O)C[N@@H+]2CCCC(C(=O)[O-])C2)=C1	REAL300004573714	0	43	0.0	-48.03	335.23	4.87	-43.16
COC1=CC=NC(CNC(=O)C[N@H+]2CCCC(C(=O)[O-])C2)=C1	REAL300004573714	1	43	0.0	-49.74	341.42	4.89	-44.85
CN1CC[NH+](CCC(C)(C)NC(=O)C2=CC=C(C(=O)[O-])C=C2)CC1	REAL300004573746	0	51	0.0	-79.41	379.15	6.59	-72.82
C[NH+]1CCN(CCC(C)(C)NC(=O)C2=CC=C(C(=O)[O-])C=C2)CC1	REAL300004573746	1	51	0.0	-75.78	379.54	6.70	-69.08
CN1CC[NH+](CCC(C)(C)NC(=O)C2=CC=CC(OCC(=O)[O-])=C2)CC1	REAL300004573747	0	55	0.0	-86.29	410.23	6.86	-79.43
C[NH+]1CCN(CCC(C)(C)NC(=O)C2=CC=CC(OCC(=O)[O-])=C2)CC1	REAL300004573747	1	55	0.0	-83.08	410.62	6.96	-76.12
CN1CC[NH+](CCC(C)(C)NC(=O)C2=CC=CC(C(=O)[O-])=C2)CC1	REAL300004573748	0	51	0.0	-89.89	379.16	6.58	-83.31
C[NH+]1CCN(CCC(C)(C)NC(=O)C2=CC=CC(C(=O)[O-])=C2)CC1	REAL300004573748	1	51	0.0	-86.59	379.55	6.69	-79.90
CN1CC[NH+](CCC(C)(C)NC(=O)C2=CC=C(C(=O)[O-])S2)CC1	REAL300004573749	0	48	0.0	-72.11	373.45	5.76	-66.35
C[NH+]1CCN(CCC(C)(C)NC(=O)C2=CC=C(C(=O)[O-])S2)CC1	REAL300004573749	1	48	0.0	-69.84	373.83	5.87	-63.97
CN1CC[NH+](CCC(C)(C)NC(=O)C2=CC=CC(C(=O)[O-])=N2)CC1	REAL300004573750	0	50	0.0	-65.52	377.27	4.85	-60.67
C[NH+]1CCN(CCC(C)(C)NC(=O)C2=CC=CC(C(=O)[O-])=N2)CC1	REAL300004573750	1	50	0.0	-67.03	377.66	4.96	-62.07
CN1CC[NH+](CCC(C)(C)NC(=O)CCC2=CC=C(C(=O)[O-])C=C2)CC1	REAL300004573751	0	57	0.0	-81.90	425.23	8.07	-73.83
C[NH+]1CCN(CCC(C)(C)NC(=O)CCC2=CC=C(C(=O)[O-])C=C2)CC1	REAL300004573751	1	57	0.0	-79.37	425.62	8.17	-71.20
CN1CC[NH+](CCC(C)(C)NC(=O)C2=CC=NC(C(=O)[O-])=C2)CC1	REAL300004573752	0	50	0.0	-92.11	375.24	4.82	-87.29
C[NH+]1CCN(CCC(C)(C)NC(=O)C2=CC=NC(C(=O)[O-])=C2)CC1	REAL300004573752	1	50	0.0	-88.13	375.63	4.93	-83.20
CN1CC[NH+](CCC(C)(C)NC(=O)C=CC2=CC=C(C(=O)[O-])C=C2)CC1	REAL300004573753	0	55	0.0	-82.19	413.67	7.78	-74.41
C[NH+]1CCN(CCC(C)(C)NC(=O)C=CC2=CC=C(C(=O)[O-])C=C2)CC1	REAL300004573753	1	55	0.0	-79.03	414.06	7.89	-71.14
CN1CC[NH+](CCC(C)(C)NC(=O)C2=CC(C(=O)[O-])=CC([N+](=O)[O-])=C2)CC1	REAL300004573754	0	53	0.0	-65.36	407.32	7.25	-58.11
C[NH+]1CCN(CCC(C)(C)NC(=O)C2=CC(C(=O)[O-])=CC([N+](=O)[O-])=C2)CC1	REAL300004573754	1	53	0.0	-63.08	407.71	7.36	-55.72
CN1CC[NH+](CCC(C)(C)NC(=O)C2=CC(C(=O)[O-])=CC([N+](=O)[O-])=C2)CC1	REAL300004573755	0	53	0.0	-65.36	407.32	7.25	-58.11
C[NH+]1CCN(CCC(C)(C)NC(=O)C2=CC(C(=O)[O-])=CC([N+](=O)[O-])=C2)CC1	REAL300004573755	1	53	0.0	-63.08	407.71	7.36	-55.72
CN1CC[NH+](CCC(C)(C)NC(=O)C2=CC=C(C(=O)[O-])O2)CC1	REAL300004573756	0	48	0.0	-67.28	365.59	4.99	-62.29
C[NH+]1CCN(CCC(C)(C)NC(=O)C2=CC=C(C(=O)[O-])O2)CC1	REAL300004573756	1	48	0.0	-66.25	365.97	5.10	-61.15
CN1CC[NH+](CCC(C)(C)NC(=O)CCC2=CC=CC=C2C(=O)[O-])CC1	REAL300004573757	0	57	0.0	-75.25	416.58	7.80	-67.45
C[NH+]1CCN(CCC(C)(C)NC(=O)CCC2=CC=CC=C2C(=O)[O-])CC1	REAL300004573757	1	57	0.0	-77.53	417.08	7.91	-69.62
CC1=CC(C(=O)NC(C)(C)CC[NH+]2CCN(C)CC2)=CC(C)=C1OCC(=O)[O-]	REAL300004573758	0	61	0.0	-81.20	454.25	8.42	-72.78
CC1=CC(C(=O)NC(C)(C)CCN2CC[NH+](C)CC2)=CC(C)=C1OCC(=O)[O-]	REAL300004573758	1	61	0.0	-77.36	454.64	8.52	-68.84
CN1CC[NH+](CCC(C)(C)NC(=O)CC2=CC=CC(C(=O)[O-])=C2)CC1	REAL300004573759	0	54	0.0	-87.02	403.84	7.24	-79.78
C[NH+]1CCN(CCC(C)(C)NC(=O)CC2=CC=CC(C(=O)[O-])=C2)CC1	REAL300004573759	1	54	0.0	-86.23	404.23	7.34	-78.89
CN1CC[NH+](CCC(C)(C)NC(=O)C2CCCC(C(=O)[O-])C2)CC1	REAL300004573760	0	57	0.0	-87.72	398.74	6.66	-81.06
C[NH+]1CCN(CCC(C)(C)NC(=O)C2CCCC(C(=O)[O-])C2)CC1	REAL300004573760	1	57	0.0	-84.31	405.67	6.93	-77.38
CN1CC[NH+](CCC(C)(C)NC(=O)C2=CC=C(C(=O)[O-])N=C2)CC1	REAL300004573761	0	50	0.0	-79.20	375.03	4.80	-74.40
C[NH+]1CCN(CCC(C)(C)NC(=O)C2=CC=C(C(=O)[O-])N=C2)CC1	REAL300004573761	1	50	0.0	-75.49	375.42	4.91	-70.58
CN1CC[NH+](CCC(C)(C)NC(=O)C2=CC=C(C(=O)[O-])C=N2)CC1	REAL300004573762	0	50	0.0	-69.40	376.56	4.85	-64.55
C[NH+]1CCN(CCC(C)(C)NC(=O)C2=CC=C(C(=O)[O-])C=N2)CC1	REAL300004573762	1	50	0.0	-67.22	375.79	4.79	-62.43
CN1CC[NH+](CCC(C)(C)NC(=O)CC(C)(C)CC(=O)[O-])CC1	REAL300004573763	0	56	0.0	-77.14	387.82	5.96	-71.18
C[NH+]1CCN(CCC(C)(C)NC(=O)CC(C)(C)CC(=O)[O-])CC1	REAL300004573763	1	56	0.0	-75.37	388.71	6.11	-69.26
CN1CC[NH+](CCC(C)(C)NC(=O)C2=CC=C(C(=O)[O-])C=C2F)CC1	REAL300004573764	0	51	0.0	-79.97	383.67	6.66	-73.31
C[NH+]1CCN(CCC(C)(C)NC(=O)C2=CC=C(C(=O)[O-])C=C2F)CC1	REAL300004573764	1	51	0.0	-76.06	384.07	6.76	-69.30
CN1CC[NH+](CCC(C)(C)NC(=O)C2=CN=C(C(=O)[O-])C=N2)CC1	REAL300004573765	0	49	0.0	-71.94	372.14	2.98	-68.96
C[NH+]1CCN(CCC(C)(C)NC(=O)C2=CN=C(C(=O)[O-])C=N2)CC1	REAL300004573765	1	49	0.0	-69.41	372.53	3.09	-66.32
CN1CC[NH+](CCC(C)(C)NC(=O)[C@H]2CC[C@H](C(=O)[O-])CC2)CC1	REAL300004573766	0	57	0.0	-78.19	405.29	6.82	-71.37
C[NH+]1CCN(CCC(C)(C)NC(=O)[C@H]2CC[C@H](C(=O)[O-])CC2)CC1	REAL300004573766	1	57	0.0	-75.62	405.67	6.93	-68.69
CN1CC[NH+](CCC(C)(C)NC(=O)C2CCC(C(=O)[O-])CC2)CC1	REAL300004573767	0	57	0.0	-82.19	398.76	6.67	-75.52
C[NH+]1CCN(CCC(C)(C)NC(=O)C2CCC(C(=O)[O-])CC2)CC1	REAL300004573767	1	57	0.0	-75.67	405.68	6.93	-68.74
CN1CC[NH+](CCC(C)(C)NC(=O)CC2=CC=C(C(=O)[O-])C=C2)CC1	REAL300004573768	0	54	0.0	-89.07	403.83	7.25	-81.82
C[NH+]1CCN(CCC(C)(C)NC(=O)CC2=CC=C(C(=O)[O-])C=C2)CC1	REAL300004573768	1	54	0.0	-86.46	404.22	7.36	-79.10
CN1CC[NH+](CCC(C)(C)NC(=O)CN2C=C(C(=O)[O-])N=N2)CC1	REAL300004573769	0	50	0.0	-91.15	380.98	3.23	-87.92
C[NH+]1CCN(CCC(C)(C)NC(=O)CN2C=C(C(=O)[O-])N=N2)CC1	REAL300004573769	1	50	0.0	-88.61	381.37	3.34	-85.27
CC1=NC(C(=O)NC(C)(C)CC[NH+]2CCN(C)CC2)=CC=C1C(=O)[O-]	REAL300004573770	0	53	0.0	-69.62	392.82	5.36	-64.26
CC1=NC(C(=O)NC(C)(C)CCN2CC[NH+](C)CC2)=CC=C1C(=O)[O-]	REAL300004573770	1	53	0.0	-67.52	393.22	5.46	-62.06
CN1CC[NH+](CCC(C)(C)NC(=O)C2=CC=C(C(=O)[O-])C=C2)CC1	REAL300004573771	0	51	0.0	-79.41	379.15	6.59	-72.82
C[NH+]1CCN(CCC(C)(C)NC(=O)C2=CC=C(C(=O)[O-])C=C2)CC1	REAL300004573771	1	51	0.0	-75.78	379.54	6.70	-69.08
CN1CC[NH+](CCC(C)(C)NC(=O)[C@H]2CC[C@@H](C(=O)[O-])C2)CC1	REAL300004573772	0	54	0.0	-84.35	386.46	6.18	-78.17
C[NH+]1CCN(CCC(C)(C)NC(=O)[C@H]2CC[C@@H](C(=O)[O-])C2)CC1	REAL300004573772	1	54	0.0	-82.21	386.93	6.29	-75.92
CN1CC[NH+](CCC(C)(C)NC(=O)C2=CC=CC(CC(=O)[O-])=C2)CC1	REAL300004573773	0	54	0.0	-82.98	401.34	7.35	-75.63
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CN1CC[NH+](CCC(C)(C)NC(=O)C2=C(CC(=O)[O-])OC=C2)CC1	REAL300004573774	0	51	0.0	-82.11	381.60	5.51	-76.60
C[NH+]1CCN(CCC(C)(C)NC(=O)C2=C(CC(=O)[O-])OC=C2)CC1	REAL300004573774	1	51	0.0	-82.50	381.99	5.60	-76.90
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CC1=COC(CC(=O)[O-])=C1C(=O)NC(C)(C)CCN1CC[NH+](C)CC1	REAL300004573775	1	54	0.0	-68.16	408.84	6.24	-61.92
CN1CC[NH+](CCC(C)(C)NC(=O)C2=CC(C(=O)[O-])=CC=N2)CC1	REAL300004573776	0	50	0.0	-77.69	376.75	4.87	-72.82
C[NH+]1CCN(CCC(C)(C)NC(=O)C2=CC(C(=O)[O-])=CC=N2)CC1	REAL300004573776	1	50	0.0	-75.92	377.14	4.97	-70.95
CN1CC[NH+](CCC(C)(C)NC(=O)CC2CCC(C(=O)[O-])CC2)CC1	REAL300004573777	0	60	0.0	-75.77	416.82	7.31	-68.46
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CN1CC[NH+](CCC(C)(C)NC(=O)CC(C)(C)CC(=O)[O-])CC1	REAL300004573778	0	56	0.0	-77.14	387.82	5.96	-71.18
C[NH+]1CCN(CCC(C)(C)NC(=O)CC(C)(C)CC(=O)[O-])CC1	REAL300004573778	1	56	0.0	-75.37	388.71	6.11	-69.26
CC(CC(=O)[O-])CC(=O)NC(C)(C)CC[NH+]1CCN(C)CC1	REAL300004573779	0	53	0.0	-79.39	378.07	5.58	-73.81
CC(CC(=O)[O-])CC(=O)NC(C)(C)CCN1CC[NH+](C)CC1	REAL300004573779	1	53	0.0	-77.93	378.96	5.73	-72.20
CN1CC[NH+](CCC(C)(C)NC(=O)C2=CC=NC3=C(C(=O)[O-])C=NN32)CC1	REAL300004573780	0	53	0.0	-79.24	401.01	5.89	-73.35
C[NH+]1CCN(CCC(C)(C)NC(=O)C2=CC=NC3=C(C(=O)[O-])C=NN32)CC1	REAL300004573780	1	53	0.0	-78.11	401.41	5.99	-72.12
CN1CC[NH+](CCC(C)(C)NC(=O)C2=C(CC(=O)[O-])C3=CC=CC=C3N2)CC1	REAL300004573781	0	58	0.0	-87.97	431.29	7.27	-80.70
C[NH+]1CCN(CCC(C)(C)NC(=O)C2=C(CC(=O)[O-])C3=CC=CC=C3N2)CC1	REAL300004573781	1	58	0.0	-86.86	431.68	7.38	-79.48
CN1CC[NH+](CCC(C)(C)NC(=O)C2=NOC(C(=O)[O-])=C2)CC1	REAL300004573782	0	47	0.0	-68.23	360.02	4.15	-64.08
C[NH+]1CCN(CCC(C)(C)NC(=O)C2=NOC(C(=O)[O-])=C2)CC1	REAL300004573782	1	47	0.0	-66.12	360.41	4.26	-61.86
CC1=C(C(=O)NC(C)(C)CC[NH+]2CCN(C)CC2)C=C(C(=O)[O-])O1	REAL300004573783	0	51	0.0	-71.54	381.78	5.69	-65.85
CC1=C(C(=O)NC(C)(C)CCN2CC[NH+](C)CC2)C=C(C(=O)[O-])O1	REAL300004573783	1	51	0.0	-69.97	382.67	5.85	-64.12
CC1=C(C(=O)[O-])OC(C(=O)NC(C)(C)CC[NH+]2CCN(C)CC2)=C1	REAL300004573784	0	51	0.0	-67.55	383.50	5.57	-61.98
CC1=C(C(=O)[O-])OC(C(=O)NC(C)(C)CCN2CC[NH+](C)CC2)=C1	REAL300004573784	1	51	0.0	-66.15	382.73	5.52	-60.63
CN1CC[NH+](CCC(C)(C)NC(=O)CN2C=C(C(=O)[O-])C=N2)CC1	REAL300004573785	0	51	0.0	-87.16	385.91	4.72	-82.44
C[NH+]1CCN(CCC(C)(C)NC(=O)CN2C=C(C(=O)[O-])C=N2)CC1	REAL300004573785	1	51	0.0	-84.97	386.30	4.83	-80.14
CN1CC[NH+](CCC(C)(C)NC(=O)C2=CC=C(C=CC(=O)[O-])O2)CC1	REAL300004573786	0	52	0.0	-70.33	398.70	6.17	-64.16
C[NH+]1CCN(CCC(C)(C)NC(=O)C2=CC=C(C=CC(=O)[O-])O2)CC1	REAL300004573786	1	52	0.0	-68.65	399.10	6.28	-62.37
CN1CC[NH+](CCC(C)(C)NC(=O)C2=CC=C(OCC(=O)[O-])C=C2)CC1	REAL300004573787	0	55	0.0	-78.75	410.15	6.87	-71.88
C[NH+]1CCN(CCC(C)(C)NC(=O)C2=CC=C(OCC(=O)[O-])C=C2)CC1	REAL300004573787	1	55	0.0	-75.27	410.55	6.98	-68.29
CN1CC[NH+](CCC(C)(C)NC(=O)CCSCC(=O)[O-])CC1	REAL300004573788	0	51	0.0	-75.81	388.49	5.72	-70.09
C[NH+]1CCN(CCC(C)(C)NC(=O)CCSCC(=O)[O-])CC1	REAL300004573788	1	51	0.0	-73.58	389.39	5.88	-67.70
CN1CC[NH+](CCC(C)(C)NC(=O)C2=CC=C(C(=O)[O-])C=N2)CC1	REAL300004573789	0	50	0.0	-69.40	376.56	4.85	-64.55
C[NH+]1CCN(CCC(C)(C)NC(=O)C2=CC=C(C(=O)[O-])C=N2)CC1	REAL300004573789	1	50	0.0	-67.22	375.79	4.79	-62.43
CN1CC[NH+](CCC(C)(C)NC(=O)COCC(=O)[O-])CC1	REAL300004573790	0	48	0.0	-83.43	357.59	4.24	-79.19
C[NH+]1CCN(CCC(C)(C)NC(=O)COCC(=O)[O-])CC1	REAL300004573790	1	48	0.0	-81.91	358.49	4.39	-77.52
CN1N=C(C(=O)[O-])C=C1C(=O)NC(C)(C)CC[NH+]1CCN(C)CC1	REAL300004573791	0	51	0.0	-76.87	381.20	4.25	-72.62
CN1N=C(C(=O)[O-])C=C1C(=O)NC(C)(C)CCN1CC[NH+](C)CC1	REAL300004573791	1	51	0.0	-74.37	381.56	4.36	-70.01
C[C@@H]1C[C@H](C(=O)NC(C)(C)CC[NH+]2CCN(C)CC2)O[C@H]1C(=O)[O-]	REAL300004573792	0	55	0.0	-85.66	401.46	5.96	-79.70
C[C@@H]1C[C@H](C(=O)NC(C)(C)CCN2CC[NH+](C)CC2)O[C@H]1C(=O)[O-]	REAL300004573792	1	55	0.0	-83.58	401.90	6.05	-77.53
CN1CC[NH+](CCC(C)(C)NC(=O)C2=CC=C(CC(=O)[O-])C=C2)CC1	REAL300004573793	0	54	0.0	-76.30	401.33	7.36	-68.94
C[NH+]1CCN(CCC(C)(C)NC(=O)C2=CC=C(CC(=O)[O-])C=C2)CC1	REAL300004573793	1	54	0.0	-74.01	401.72	7.47	-66.54
CN1CC[NH+](CCC(C)(C)NC(=O)C2=CC=C(C=CC(=O)[O-])C=C2)CC1	REAL300004573794	0	55	0.0	-83.21	411.23	7.87	-75.34
C[NH+]1CCN(CCC(C)(C)NC(=O)C2=CC=C(C=CC(=O)[O-])C=C2)CC1	REAL300004573794	1	55	0.0	-76.63	411.62	7.98	-68.65
CN1CC[NH+](CCC(C)(C)NC(=O)C=CC2=CC(C(=O)[O-])=CO2)CC1	REAL300004573795	0	52	0.0	-78.97	398.21	6.02	-72.95
C[NH+]1CCN(CCC(C)(C)NC(=O)C=CC2=CC(C(=O)[O-])=CO2)CC1	REAL300004573795	1	52	0.0	-76.31	398.60	6.13	-70.18
CN1CC[NH+](CCC(C)(C)NC(=O)COCC2=C(C(=O)[O-])N=CO2)CC1	REAL300004573796	0	54	0.0	-88.33	411.93	2.17	-86.16
C[NH+]1CCN(CCC(C)(C)NC(=O)COCC2=C(C(=O)[O-])N=CO2)CC1	REAL300004573796	1	54	0.0	-87.98	412.32	2.28	-85.70
CN1CC[NH+](CCC(C)(C)NC(=O)C=CC2=CC=C(C(=O)[O-])O2)CC1	REAL300004573797	0	52	0.0	-74.63	399.75	6.40	-68.23
C[NH+]1CCN(CCC(C)(C)NC(=O)C=CC2=CC=C(C(=O)[O-])O2)CC1	REAL300004573797	1	52	0.0	-72.78	400.14	6.51	-66.27
CN1CC[NH+](CCC(C)(C)NC(=O)[C@H]2CC[C@@H](C(=O)[O-])C2)CC1	REAL300004573798	0	54	0.0	-84.35	386.46	6.18	-78.17
C[NH+]1CCN(CCC(C)(C)NC(=O)[C@H]2CC[C@@H](C(=O)[O-])C2)CC1	REAL300004573798	1	54	0.0	-82.21	386.93	6.29	-75.92
CC1=CC=C(C(=O)NC(C)(C)CC[NH+]2CCN(C)CC2)C=C1C(=O)[O-]	REAL300004573799	0	54	0.0	-89.30	395.14	7.12	-82.18
CC1=CC=C(C(=O)NC(C)(C)CCN2CC[NH+](C)CC2)C=C1C(=O)[O-]	REAL300004573799	1	54	0.0	-86.26	395.54	7.23	-79.03
CN1CC[NH+](CCC(C)(C)NC(=O)C2=CN=CC(C(=O)[O-])=C2)CC1	REAL300004573800	0	50	0.0	-81.81	374.31	4.78	-77.03
C[NH+]1CCN(CCC(C)(C)NC(=O)C2=CN=CC(C(=O)[O-])=C2)CC1	REAL300004573800	1	50	0.0	-78.18	374.70	4.88	-73.30
CC1=NC=C(C(=O)[O-])C=C1C(=O)NC(C)(C)CC[NH+]1CCN(C)CC1	REAL300004573801	0	53	0.0	-65.47	390.60	5.45	-60.02
CC1=NC=C(C(=O)[O-])C=C1C(=O)NC(C)(C)CCN1CC[NH+](C)CC1	REAL300004573801	1	53	0.0	-64.56	390.99	5.55	-59.01
CN1CC[NH+](CCC(C)(C)NC(=O)CN2C=CC(C(=O)[O-])=N2)CC1	REAL300004573802	0	51	0.0	-98.01	385.22	4.74	-93.27
C[NH+]1CCN(CCC(C)(C)NC(=O)CN2C=CC(C(=O)[O-])=N2)CC1	REAL300004573802	1	51	0.0	-95.92	385.63	4.85	-91.07
CN1CC[NH+](CCC(C)(C)NC(=O)CCCN2C=CC(C(=O)[O-])=N2)CC1	REAL300004573803	0	57	0.0	-97.06	428.85	6.12	-90.94
C[NH+]1CCN(CCC(C)(C)NC(=O)CCCN2C=CC(C(=O)[O-])=N2)CC1	REAL300004573803	1	57	0.0	-95.12	429.24	6.22	-88.90
CN1CC[NH+](CCC(C)(C)NC(=O)[C@H]2CC[C@H]2C(=O)[O-])CC1	REAL300004573804	0	51	0.0	-62.68	367.34	5.41	-57.27
C[NH+]1CCN(CCC(C)(C)NC(=O)[C@H]2CC[C@H]2C(=O)[O-])CC1	REAL300004573804	1	51	0.0	-73.94	367.00	5.54	-68.40
CN1CC[NH+](CCC(C)(C)NC(=O)[C@H]2CC[C@@H](CCC(=O)[O-])O2)CC1	REAL300004573805	0	58	0.0	-86.63	422.71	6.39	-80.24
C[NH+]1CCN(CCC(C)(C)NC(=O)[C@H]2CC[C@@H](CCC(=O)[O-])O2)CC1	REAL300004573805	1	58	0.0	-84.71	423.12	6.47	-78.24
CN1CC[NH+](CCC(C)(C)NC(=O)CC[C@@H]2C[C@H](C(=O)[O-])CO2)CC1	REAL300004573806	0	58	0.0	-78.29	421.97	5.38	-72.91
C[NH+]1CCN(CCC(C)(C)NC(=O)CC[C@@H]2C[C@H](C(=O)[O-])CO2)CC1	REAL300004573806	1	58	0.0	-76.41	422.36	5.49	-70.92
CN1CC[NH+](CCC(C)(C)NC(=O)[C@H]2CC[C@H]2C(=O)[O-])CC1	REAL300004573807	0	51	0.0	-62.68	367.34	5.41	-57.27
C[NH+]1CCN(CCC(C)(C)NC(=O)[C@H]2CC[C@H]2C(=O)[O-])CC1	REAL300004573807	1	51	0.0	-73.94	367.00	5.54	-68.40
CC1=C(C(=O)NC(C)(C)CC[NH+]2CCN(C)CC2)OC(C(=O)[O-])=C1	REAL300004573808	0	51	0.0	-67.45	383.39	5.67	-61.78
CC1=C(C(=O)NC(C)(C)CCN2CC[NH+](C)CC2)OC(C(=O)[O-])=C1	REAL300004573808	1	51	0.0	-66.69	383.78	5.78	-60.91
CN1CC[NH+](CCC(C)(C)NC(=O)[C@@H]2C3C=CC(CC3)[C@@H]2C(=O)[O-])CC1	REAL300004573809	0	59	0.0	-52.56	398.93	7.78	-44.78
C[NH+]1CCN(CCC(C)(C)NC(=O)[C@@H]2C3C=CC(CC3)[C@@H]2C(=O)[O-])CC1	REAL300004573809	1	59	0.0	-59.68	400.86	7.88	-51.80
CC(C)C(C(=O)[O-])C(=O)NC(C)(C)CC[NH+]1CCN(C)CC1	REAL300004573810	0	53	0.0	-63.20	379.52	5.54	-57.66
CC(C)C(C(=O)[O-])C(=O)NC(C)(C)CCN1CC[NH+](C)CC1	REAL300004573810	1	53	0.0	-65.28	380.42	5.69	-59.59
CN1CC[NH+](CCC(C)(C)NC(=O)[C@H]2CCCC[C@H]2C(=O)[O-])CC1	REAL300004573811	0	57	0.0	-79.44	392.54	7.15	-72.29
C[NH+]1CCN(CCC(C)(C)NC(=O)[C@H]2CCCC[C@H]2C(=O)[O-])CC1	REAL300004573811	1	57	0.0	-81.64	392.93	7.26	-74.38
CN1CC[NH+](CCC(C)(C)NC(=O)C2=C(CC(=O)[O-])C3=CC=CC=C3N2)CC1	REAL300004573813	0	58	0.0	-87.97	431.29	7.27	-80.70
C[NH+]1CCN(CCC(C)(C)NC(=O)C2=C(CC(=O)[O-])C3=CC=CC=C3N2)CC1	REAL300004573813	1	58	0.0	-86.86	431.68	7.38	-79.48
CN1CC[NH+](CCC(C)(C)NC(=O)CN2C=C(C(=O)[O-])C3=CC=CC=C32)CC1	REAL300004573814	0	58	0.0	-97.86	437.18	8.70	-89.16
C[NH+]1CCN(CCC(C)(C)NC(=O)CN2C=C(C(=O)[O-])C3=CC=CC=C32)CC1	REAL300004573814	1	58	0.0	-94.52	437.57	8.81	-85.71
CN1CC[NH+](CCC(C)(C)NC(=O)C2CC3(CC3C(=O)[O-])C2)CC1	REAL300004573815	0	55	0.0	-85.88	401.95	6.94	-78.94
C[NH+]1CCN(CCC(C)(C)NC(=O)C2CC3(CC3C(=O)[O-])C2)CC1	REAL300004573815	1	55	0.0	-76.79	400.63	7.01	-69.78
CN1CC[NH+](CCC(C)(C)NC(=O)[C@H]2C[C@@H](C(=O)[O-])C2)CC1	REAL300004573816	0	51	0.0	-80.36	371.30	5.57	-74.79
C[NH+]1CCN(CCC(C)(C)NC(=O)[C@H]2C[C@@H](C(=O)[O-])C2)CC1	REAL300004573816	1	51	0.0	-79.35	371.28	5.67	-73.68
CC(C)[C@@]1(C(=O)[O-])C[C@@H]1C(=O)NC(C)(C)CC[NH+]1CCN(C)CC1	REAL300004573817	0	57	0.0	-79.01	412.41	7.49	-71.52
CC(C)[C@@]1(C(=O)[O-])C[C@@H]1C(=O)NC(C)(C)CCN1CC[NH+](C)CC1	REAL300004573817	1	57	0.0	-80.48	412.81	7.60	-72.88
CC1=CC=C(C(=O)[O-])C=C1C(=O)NC(C)(C)CC[NH+]1CCN(C)CC1	REAL300004573818	0	54	0.0	-66.89	395.18	7.25	-59.64
CC1=CC=C(C(=O)[O-])C=C1C(=O)NC(C)(C)CCN1CC[NH+](C)CC1	REAL300004573818	1	54	0.0	-67.14	395.58	7.36	-59.78
CN1CC[NH+](CCC(C)(C)NC(=O)C2CC(C)(C(=O)[O-])C2)CC1	REAL300004573819	0	54	0.0	-82.77	389.32	6.01	-76.76
C[NH+]1CCN(CCC(C)(C)NC(=O)C2CC(C)(C(=O)[O-])C2)CC1	REAL300004573819	1	54	0.0	-69.73	388.72	6.09	-63.64
CN1CC[NH+](CCC(C)(C)NC(=O)C2=CC(C(=O)[O-])=NN2)CC1	REAL300004573820	0	48	0.0	-84.23	363.01	3.01	-81.22
C[NH+]1CCN(CCC(C)(C)NC(=O)C2=CC(C(=O)[O-])=NN2)CC1	REAL300004573820	1	48	0.0	-80.14	363.40	3.11	-77.03
CC1=C(C(=O)[O-])C=NC=C1C(=O)NC(C)(C)CC[NH+]1CCN(C)CC1	REAL300004573821	0	53	0.0	-79.42	384.79	5.35	-74.07
CC1=C(C(=O)[O-])C=NC=C1C(=O)NC(C)(C)CCN1CC[NH+](C)CC1	REAL300004573821	1	53	0.0	-75.63	385.21	5.46	-70.17
CCCC(C(=O)[O-])C(=O)NC(C)(C)CC[NH+]1CCN(C)CC1	REAL300004573822	0	53	0.0	-60.28	378.63	5.92	-54.36
CCCC(C(=O)[O-])C(=O)NC(C)(C)CCN1CC[NH+](C)CC1	REAL300004573822	1	53	0.0	-67.39	385.84	5.91	-61.48
CC1=CC(C(=O)[O-])=CC=C1C(=O)NC(C)(C)CC[NH+]1CCN(C)CC1	REAL300004573823	0	54	0.0	-79.22	395.18	7.25	-71.97
CC1=CC(C(=O)[O-])=CC=C1C(=O)NC(C)(C)CCN1CC[NH+](C)CC1	REAL300004573823	1	54	0.0	-75.48	395.57	7.36	-68.12
CN1CC[NH+](CCC(C)(C)NC(=O)C2=CC=C(C(=O)[O-])C=C2Cl)CC1	REAL300004573824	0	51	0.0	-78.14	391.63	7.08	-71.06
C[NH+]1CCN(CCC(C)(C)NC(=O)C2=CC=C(C(=O)[O-])C=C2Cl)CC1	REAL300004573824	1	51	0.0	-74.46	392.02	7.19	-67.27
CN1CC[NH+](CCC(C)(C)NC(=O)C2CC3(CC(C(=O)[O-])C3)C2)CC1	REAL300004573825	0	58	0.0	-80.36	420.09	7.43	-72.93
C[NH+]1CCN(CCC(C)(C)NC(=O)C2CC3(CC(C(=O)[O-])C3)C2)CC1	REAL300004573825	1	58	0.0	-77.70	420.51	7.54	-70.16
COC1=CC(C(=O)[O-])=NC(C(=O)NC(C)(C)CC[NH+]2CCN(C)CC2)=C1	REAL300004573826	0	54	0.0	-63.95	407.00	4.18	-59.77
COC1=CC(C(=O)[O-])=NC(C(=O)NC(C)(C)CCN2CC[NH+](C)CC2)=C1	REAL300004573826	1	54	0.0	-65.08	407.39	4.28	-60.80
CN1C(C(=O)[O-])=CC=C1C(=O)NC(C)(C)CC[NH+]1CCN(C)CC1	REAL300004573827	0	52	0.0	-79.89	381.78	5.78	-74.11
CN1C(C(=O)[O-])=CC=C1C(=O)NC(C)(C)CCN1CC[NH+](C)CC1	REAL300004573827	1	52	0.0	-76.55	382.18	5.89	-70.66
CN1CC[NH+](CCC(C)(C)NC(=O)C2=CC=C(CCC(=O)[O-])C=C2)CC1	REAL300004573828	0	57	0.0	-78.09	422.73	8.16	-69.93
C[NH+]1CCN(CCC(C)(C)NC(=O)C2=CC=C(CCC(=O)[O-])C=C2)CC1	REAL300004573828	1	57	0.0	-74.89	423.12	8.27	-66.62
CN1CC[NH+](CCC(C)(C)NC(=O)CC2(CC(=O)[O-])CC2)CC1	REAL300004573829	0	54	0.0	-71.43	390.71	6.32	-65.11
C[NH+]1CCN(CCC(C)(C)NC(=O)CC2(CC(=O)[O-])CC2)CC1	REAL300004573829	1	54	0.0	-71.32	391.10	6.42	-64.90
CN1CC[NH+](CCC(C)(C)NC(=O)C2CC3(C2)C(C(=O)[O-])C3(F)F)CC1	REAL300004573830	0	55	0.0	-83.26	408.76	7.61	-75.65
C[NH+]1CCN(CCC(C)(C)NC(=O)C2CC3(C2)C(C(=O)[O-])C3(F)F)CC1	REAL300004573830	1	55	0.0	-74.95	413.63	7.17	-67.78
CN1CC[NH+](CCC(C)(C)NC(=O)C2=CSC(C(=O)[O-])=N2)CC1	REAL300004573831	0	47	0.0	-63.57	368.82	3.74	-59.83
C[NH+]1CCN(CCC(C)(C)NC(=O)C2=CSC(C(=O)[O-])=N2)CC1	REAL300004573831	1	47	0.0	-64.41	369.21	3.85	-60.56
COC(C(=O)[O-])C(=O)NC(C)(C)CC[NH+]1CCN(C)CC1	REAL300004573832	0	48	0.0	-65.98	354.70	4.09	-61.89
COC(C(=O)[O-])C(=O)NC(C)(C)CCN1CC[NH+](C)CC1	REAL300004573832	1	48	0.0	-67.28	355.59	4.25	-63.03
CN1CC[NH+](CCC(C)(C)NC(=O)[C@@]2(C)C[C@H]2C(=O)[O-])CC1	REAL300004573833	0	51	0.0	-80.88	374.68	5.52	-75.36
C[NH+]1CCN(CCC(C)(C)NC(=O)[C@@]2(C)C[C@H]2C(=O)[O-])CC1	REAL300004573833	1	51	0.0	-74.90	375.47	5.60	-69.30
CC1=C(C(=O)NC(C)(C)CC[NH+]2CCN(C)CC2)C=C(C(=O)[O-])S1	REAL300004573834	0	51	0.0	-68.11	388.41	6.43	-61.68
CC1=C(C(=O)NC(C)(C)CCN2CC[NH+](C)CC2)C=C(C(=O)[O-])S1	REAL300004573834	1	51	0.0	-67.46	389.97	6.55	-60.91
CN1CC[NH+](CCC(C)(C)NC(=O)C2=CC3=C(SC(C(=O)[O-])=C3)S2)CC1	REAL300004573835	0	51	0.0	-80.03	408.96	7.15	-72.88
C[NH+]1CCN(CCC(C)(C)NC(=O)C2=CC3=C(SC(C(=O)[O-])=C3)S2)CC1	REAL300004573835	1	51	0.0	-76.21	409.35	7.26	-68.95
COC1=CC(C(=O)[O-])=C(Cl)C(C(=O)NC(C)(C)CC[NH+]2CCN(C)CC2)=C1	REAL300004573836	0	55	0.0	-82.53	416.86	6.26	-76.27
COC1=CC(C(=O)[O-])=C(Cl)C(C(=O)NC(C)(C)CCN2CC[NH+](C)CC2)=C1	REAL300004573836	1	55	0.0	-79.58	417.25	6.38	-73.20
CN1CC[NH+](CCC(C)(C)NC(=O)C2=CC3=C(C(=O)[O-])C=CC=C3S2)CC1	REAL300004573837	0	54	0.0	-88.68	414.32	7.87	-80.81
C[NH+]1CCN(CCC(C)(C)NC(=O)C2=CC3=C(C(=O)[O-])C=CC=C3S2)CC1	REAL300004573837	1	54	0.0	-86.77	414.71	7.98	-78.79
CN1CC[NH+](CCC(C)(C)NC(=O)CCC2=CC=CN=C2C(=O)[O-])CC1	REAL300004573838	0	56	0.0	-79.06	412.29	6.04	-73.02
C[NH+]1CCN(CCC(C)(C)NC(=O)CCC2=CC=CN=C2C(=O)[O-])CC1	REAL300004573838	1	56	0.0	-79.89	413.12	6.14	-73.75
CN1CC[NH+](CCC(C)(C)NC(=O)/C=C/C2=CC=C(C(=O)[O-])C=C2)CC1	REAL300004573839	0	55	0.0	-82.17	413.67	7.78	-74.39
C[NH+]1CCN(CCC(C)(C)NC(=O)/C=C/C2=CC=C(C(=O)[O-])C=C2)CC1	REAL300004573839	1	55	0.0	-79.02	414.06	7.89	-71.13
CN1CC[NH+](CCC(C)(C)NC(=O)C2=CC3=C(N2)C(C(=O)[O-])=CS3)CC1	REAL300004573840	0	52	0.0	-69.28	404.31	5.59	-63.69
C[NH+]1CCN(CCC(C)(C)NC(=O)C2=CC3=C(N2)C(C(=O)[O-])=CS3)CC1	REAL300004573840	1	52	0.0	-68.23	404.70	5.69	-62.54
CN1CC[NH+](CCC(C)(C)NC(=O)C2=CC3=C(C=C(C(=O)[O-])S3)N2)CC1	REAL300004573841	0	52	0.0	-80.31	404.50	5.72	-74.59
C[NH+]1CCN(CCC(C)(C)NC(=O)C2=CC3=C(C=C(C(=O)[O-])S3)N2)CC1	REAL300004573841	1	52	0.0	-75.99	404.89	5.83	-70.16
CN1CC[NH+](CCC(C)(C)NC(=O)C2=CC3=C(N2)C(C(=O)[O-])=CO3)CC1	REAL300004573842	0	52	0.0	-71.05	395.67	4.73	-66.32
C[NH+]1CCN(CCC(C)(C)NC(=O)C2=CC3=C(N2)C(C(=O)[O-])=CO3)CC1	REAL300004573842	1	52	0.0	-69.27	396.06	4.83	-64.44
CC1=C(C(=O)[O-])C=CC=C1C(=O)NC(C)(C)CC[NH+]1CCN(C)CC1	REAL300004573843	0	54	0.0	-86.57	389.30	7.14	-79.43
CC1=C(C(=O)[O-])C=CC=C1C(=O)NC(C)(C)CCN1CC[NH+](C)CC1	REAL300004573843	1	54	0.0	-82.96	389.69	7.24	-75.72
CN1CC[NH+](CCC(C)(C)NC(=O)C=CC2=CC=C(C(=O)[O-])N=C2)CC1	REAL300004573844	0	54	0.0	-83.50	409.45	6.00	-77.50
C[NH+]1CCN(CCC(C)(C)NC(=O)C=CC2=CC=C(C(=O)[O-])N=C2)CC1	REAL300004573844	1	54	0.0	-80.40	409.83	6.11	-74.29
CN1CC[NH+](CCC(C)(C)NC(=O)C2=CC(C(=O)[O-])=CS2)CC1	REAL300004573845	0	48	0.0	-84.46	372.36	5.59	-78.87
C[NH+]1CCN(CCC(C)(C)NC(=O)C2=CC(C(=O)[O-])=CS2)CC1	REAL300004573845	1	48	0.0	-81.42	372.76	5.69	-75.73
CN1CC[NH+](CCC(C)(C)NC(=O)[C@@H]2[C@H]3CC[C@H](O3)[C@@H]2C(=O)[O-])CC1	REAL300004573846	0	56	0.0	-69.83	398.90	5.01	-64.82
C[NH+]1CCN(CCC(C)(C)NC(=O)[C@@H]2[C@H]3CC[C@H](O3)[C@@H]2C(=O)[O-])CC1	REAL300004573846	1	56	0.0	-75.61	398.82	4.79	-70.82
CN1CC[NH+](CCC(C)(C)NC(=O)C2=CC=CC3=C(C(=O)[O-])C=CC=C23)CC1	REAL300004573847	0	57	0.0	-85.87	415.16	8.65	-77.22
C[NH+]1CCN(CCC(C)(C)NC(=O)C2=CC=CC3=C(C(=O)[O-])C=CC=C23)CC1	REAL300004573847	1	57	0.0	-81.31	415.54	8.76	-72.55
CC(C)[C@]1(C(=O)NC(C)(C)CC[NH+]2CCN(C)CC2)C[C@H]1C(=O)[O-]	REAL300004573848	0	57	0.0	-67.30	408.51	6.54	-60.76
CC(C)[C@]1(C(=O)NC(C)(C)CCN2CC[NH+](C)CC2)C[C@H]1C(=O)[O-]	REAL300004573848	1	57	0.0	-73.05	407.96	6.58	-66.47
CC1=CC(C(=O)[O-])=CC=C1CC(=O)NC(C)(C)CC[NH+]1CCN(C)CC1	REAL300004573849	0	57	0.0	-90.54	420.54	7.72	-82.82
CC1=CC(C(=O)[O-])=CC=C1CC(=O)NC(C)(C)CCN1CC[NH+](C)CC1	REAL300004573849	1	57	0.0	-87.59	420.94	7.83	-79.76
CN1CC[NH+](CCC(C)(C)NC(=O)CC2=CC(C(=O)[O-])=CS2)CC1	REAL300004573850	0	51	0.0	-86.33	395.38	6.38	-79.95
C[NH+]1CCN(CCC(C)(C)NC(=O)CC2=CC(C(=O)[O-])=CS2)CC1	REAL300004573850	1	51	0.0	-84.88	395.77	6.49	-78.39
CN1CC[NH+](CCC(C)(C)NC(=O)CC2=CC=C(C(=O)[O-])C(F)=C2)CC1	REAL300004573851	0	54	0.0	-91.90	408.38	7.27	-84.63
C[NH+]1CCN(CCC(C)(C)NC(=O)CC2=CC=C(C(=O)[O-])C(F)=C2)CC1	REAL300004573851	1	54	0.0	-89.16	408.77	7.38	-81.78
CN1CC[NH+](CCC(C)(C)NC(=O)[C@H]2[C@@H](C(=O)[O-])C2(C)C)CC1	REAL300004573852	0	54	0.0	-57.84	383.66	6.31	-51.53
C[NH+]1CCN(CCC(C)(C)NC(=O)[C@H]2[C@@H](C(=O)[O-])C2(C)C)CC1	REAL300004573852	1	54	0.0	-74.53	386.23	6.22	-68.31
CN1CC[NH+](CCC(C)(C)NC(=O)C2=C3CCCCC3=C(C(=O)[O-])S2)CC1	REAL300004573853	0	58	0.0	-72.46	428.14	8.13	-64.33
C[NH+]1CCN(CCC(C)(C)NC(=O)C2=C3CCCCC3=C(C(=O)[O-])S2)CC1	REAL300004573853	1	58	0.0	-70.75	428.55	8.24	-62.51
CC(C)(CC[NH+]1CCCCCC1)NC(=O)C1=CC=C(C(=O)[O-])C=C1	REAL300004573854	0	52	0.0	-79.58	372.69	9.38	-70.20
CC(C)(CC[NH+]1CCCCCC1)NC(=O)C1=CC=CC(OCC(=O)[O-])=C1	REAL300004573855	0	56	0.0	-86.66	403.77	9.65	-77.01
CC(C)(CC[NH+]1CCCCCC1)NC(=O)C1=CC=CC(C(=O)[O-])=C1	REAL300004573856	0	52	0.0	-90.23	372.95	9.38	-80.85
CC(C)(CC[NH+]1CCCCCC1)NC(=O)C1=CC=C(C(=O)[O-])S1	REAL300004573857	0	49	0.0	-72.07	366.98	8.55	-63.52
CC(C)(CC[NH+]1CCCCCC1)NC(=O)C1=CC=CC(C(=O)[O-])=N1	REAL300004573858	0	51	0.0	-65.32	370.82	7.64	-57.68
CC(C)(CC[NH+]1CCCCCC1)NC(=O)CCC1=CC=C(C(=O)[O-])C=C1	REAL300004573859	0	58	0.0	-82.06	418.77	10.85	-71.21
CC(C)(CC[NH+]1CCCCCC1)NC(=O)C1=CC=NC(C(=O)[O-])=C1	REAL300004573860	0	51	0.0	-92.47	368.78	7.61	-84.86
CC(C)(CC[NH+]1CCCCCC1)NC(=O)C=CC1=CC=C(C(=O)[O-])C=C1	REAL300004573861	0	56	0.0	-82.32	407.21	10.57	-71.75
CC(C)(CC[NH+]1CCCCCC1)NC(=O)C1=CC(C(=O)[O-])=CC([N+](=O)[O-])=C1	REAL300004573862	0	54	0.0	-65.16	400.86	10.04	-55.12
CC(C)(CC[NH+]1CCCCCC1)NC(=O)C1=CC(C(=O)[O-])=CC([N+](=O)[O-])=C1	REAL300004573863	0	54	0.0	-65.16	400.86	10.04	-55.12
CC(C)(CC[NH+]1CCCCCC1)NC(=O)C1=CC=C(C(=O)[O-])O1	REAL300004573864	0	49	0.0	-67.03	359.12	7.78	-59.25
CC(C)(CC[NH+]1CCCCCC1)NC(=O)CCC1=CC=CC=C1C(=O)[O-]	REAL300004573865	0	58	0.0	-75.34	410.23	10.59	-64.75
CC1=CC(C(=O)NC(C)(C)CC[NH+]2CCCCCC2)=CC(C)=C1OCC(=O)[O-]	REAL300004573866	0	62	0.0	-81.26	447.78	11.20	-70.06
CC(C)(CC[NH+]1CCCCCC1)NC(=O)CC1=CC=CC(C(=O)[O-])=C1	REAL300004573867	0	55	0.0	-87.02	397.63	10.04	-76.98
CC(C)(CC[NH+]1CCCCCC1)NC(=O)C1CCCC(C(=O)[O-])C1	REAL300004573868	0	58	0.0	-88.04	392.55	9.46	-78.58
CC(C)(CC[NH+]1CCCCCC1)NC(=O)C1=CC=C(C(=O)[O-])N=C1	REAL300004573869	0	51	0.0	-79.07	368.57	7.59	-71.48
CC(C)(CC[NH+]1CCCCCC1)NC(=O)C1=CC=C(C(=O)[O-])C=N1	REAL300004573870	0	51	0.0	-69.35	370.10	7.63	-61.72
CC(C)(CC(=O)[O-])CC(=O)NC(C)(C)CC[NH+]1CCCCCC1	REAL300004573871	0	57	0.0	-77.25	382.12	8.81	-68.44
CC(C)(CC[NH+]1CCCCCC1)NC(=O)C1=CC=C(C(=O)[O-])C=C1F	REAL300004573872	0	52	0.0	-80.17	377.47	9.46	-70.71
CC(C)(CC[NH+]1CCCCCC1)NC(=O)C1=CN=C(C(=O)[O-])C=N1	REAL300004573873	0	50	0.0	-71.97	365.69	5.77	-66.20
CC(C)(CC[NH+]1CCCCCC1)NC(=O)[C@H]1CC[C@H](C(=O)[O-])CC1	REAL300004573874	0	58	0.0	-77.57	397.51	9.55	-68.02
CC(C)(CC[NH+]1CCCCCC1)NC(=O)C1CCC(C(=O)[O-])CC1	REAL300004573875	0	58	0.0	-82.95	392.31	9.45	-73.50
CC(C)(CC[NH+]1CCCCCC1)NC(=O)CC1=CC=C(C(=O)[O-])C=C1	REAL300004573876	0	55	0.0	-89.49	397.37	10.04	-79.45
CC(C)(CC[NH+]1CCCCCC1)NC(=O)CN1C=C(C(=O)[O-])N=N1	REAL300004573877	0	51	0.0	-91.55	374.52	6.02	-85.53
CC1=NC(C(=O)NC(C)(C)CC[NH+]2CCCCCC2)=CC=C1C(=O)[O-]	REAL300004573878	0	54	0.0	-69.54	386.37	8.15	-61.39
CC(C)(CC[NH+]1CCCCCC1)NC(=O)C1=CC=C(C(=O)[O-])C=C1	REAL300004573879	0	52	0.0	-79.58	372.69	9.38	-70.20
CC(C)(CC[NH+]1CCCCCC1)NC(=O)[C@H]1CC[C@@H](C(=O)[O-])C1	REAL300004573880	0	55	0.0	-84.81	380.02	8.95	-75.86
CC(C)(CC[NH+]1CCCCCC1)NC(=O)C1=CC=CC(CC(=O)[O-])=C1	REAL300004573881	0	55	0.0	-83.08	395.14	10.15	-72.93
CC(C)(CC[NH+]1CCCCCC1)NC(=O)C1=C(CC(=O)[O-])OC=C1	REAL300004573882	0	52	0.0	-82.22	375.14	8.29	-73.93
CC1=COC(CC(=O)[O-])=C1C(=O)NC(C)(C)CC[NH+]1CCCCCC1	REAL300004573883	0	55	0.0	-81.27	401.98	8.92	-72.35
CC(C)(CC[NH+]1CCCCCC1)NC(=O)C1=CC(C(=O)[O-])=CC=N1	REAL300004573884	0	51	0.0	-77.86	370.29	7.65	-70.21
CC(C)(CC[NH+]1CCCCCC1)NC(=O)CC1CCC(C(=O)[O-])CC1	REAL300004573885	0	61	0.0	-83.74	417.50	10.30	-73.44
CC(C)(CC(=O)[O-])CC(=O)NC(C)(C)CC[NH+]1CCCCCC1	REAL300004573886	0	57	0.0	-77.25	382.12	8.81	-68.44
CC(CC(=O)[O-])CC(=O)NC(C)(C)CC[NH+]1CCCCCC1	REAL300004573887	0	54	0.0	-79.43	372.37	8.43	-71.00
CC(C)(CC[NH+]1CCCCCC1)NC(=O)C1=CC=NC2=C(C(=O)[O-])C=NN21	REAL300004573888	0	54	0.0	-78.95	394.81	8.69	-70.26
CC(C)(CC[NH+]1CCCCCC1)NC(=O)C1=C(CC(=O)[O-])C2=CC=CC=C2N1	REAL300004573889	0	59	0.0	-88.56	424.84	10.05	-78.51
CC(C)(CC[NH+]1CCCCCC1)NC(=O)C1=NOC(C(=O)[O-])=C1	REAL300004573890	0	48	0.0	-68.23	353.57	6.93	-61.30
CC1=C(C(=O)NC(C)(C)CC[NH+]2CCCCCC2)C=C(C(=O)[O-])O1	REAL300004573891	0	52	0.0	-71.32	376.08	8.54	-62.78
CC1=C(C(=O)[O-])OC(C(=O)NC(C)(C)CC[NH+]2CCCCCC2)=C1	REAL300004573892	0	52	0.0	-67.42	377.05	8.35	-59.07
CC(C)(CC[NH+]1CCCCCC1)NC(=O)CN1C=C(C(=O)[O-])C=N1	REAL300004573893	0	52	0.0	-87.59	379.45	7.51	-80.08
CC(C)(CC[NH+]1CCCCCC1)NC(=O)C1=CC=C(C=CC(=O)[O-])O1	REAL300004573894	0	53	0.0	-70.02	392.24	8.96	-61.06
CC(C)(CC[NH+]1CCCCCC1)NC(=O)C1=CC=C(OCC(=O)[O-])C=C1	REAL300004573895	0	56	0.0	-78.83	403.95	9.68	-69.15
CC(C)(CC[NH+]1CCCCCC1)NC(=O)CCSCC(=O)[O-]	REAL300004573896	0	52	0.0	-75.89	382.79	8.57	-67.32
CC(C)(CC[NH+]1CCCCCC1)NC(=O)C1=CC=C(C(=O)[O-])C=N1	REAL300004573897	0	51	0.0	-69.35	370.10	7.63	-61.72
CC(C)(CC[NH+]1CCCCCC1)NC(=O)COCC(=O)[O-]	REAL300004573898	0	49	0.0	-83.56	351.89	7.09	-76.47
CN1N=C(C(=O)[O-])C=C1C(=O)NC(C)(C)CC[NH+]1CCCCCC1	REAL300004573899	0	52	0.0	-76.72	375.18	7.05	-69.67
C[C@@H]1C[C@H](C(=O)NC(C)(C)CC[NH+]2CCCCCC2)O[C@H]1C(=O)[O-]	REAL300004573900	0	56	0.0	-85.38	395.02	8.72	-76.66
CC(C)(CC[NH+]1CCCCCC1)NC(=O)C1=CC=C(CC(=O)[O-])C=C1	REAL300004573901	0	55	0.0	-76.27	395.13	10.16	-66.11
CC(C)(CC[NH+]1CCCCCC1)NC(=O)C1=CC=C(C=CC(=O)[O-])C=C1	REAL300004573902	0	56	0.0	-80.33	405.03	10.67	-69.66
CC(C)(CC[NH+]1CCCCCC1)NC(=O)C=CC1=CC(C(=O)[O-])=CO1	REAL300004573903	0	53	0.0	-79.18	391.75	8.81	-70.37
CC(C)(CC[NH+]1CCCCCC1)NC(=O)COCC1=C(C(=O)[O-])N=CO1	REAL300004573904	0	55	0.0	-88.46	405.48	4.96	-83.50
CC(C)(CC[NH+]1CCCCCC1)NC(=O)C=CC1=CC=C(C(=O)[O-])O1	REAL300004573905	0	53	0.0	-74.61	393.29	9.19	-65.42
CC(C)(CC[NH+]1CCCCCC1)NC(=O)[C@H]1CC[C@@H](C(=O)[O-])C1	REAL300004573906	0	55	0.0	-84.81	380.02	8.95	-75.86
CC1=CC=C(C(=O)NC(C)(C)CC[NH+]2CCCCCC2)C=C1C(=O)[O-]	REAL300004573907	0	55	0.0	-89.58	388.68	9.91	-79.67
CC(C)(CC[NH+]1CCCCCC1)NC(=O)C1=CN=CC(C(=O)[O-])=C1	REAL300004573908	0	51	0.0	-82.10	367.85	7.56	-74.54
CC1=NC=C(C(=O)[O-])C=C1C(=O)NC(C)(C)CC[NH+]1CCCCCC1	REAL300004573909	0	54	0.0	-65.23	384.24	8.24	-56.99
CC(C)(CC[NH+]1CCCCCC1)NC(=O)CN1C=CC(C(=O)[O-])=N1	REAL300004573910	0	52	0.0	-98.63	379.04	7.55	-91.08
CC(C)(CC[NH+]1CCCCCC1)NC(=O)CCCN1C=CC(C(=O)[O-])=N1	REAL300004573911	0	58	0.0	-97.52	422.65	8.92	-88.60
CC(C)(CC[NH+]1CCCCCC1)NC(=O)[C@H]1CC[C@H]1C(=O)[O-]	REAL300004573912	0	52	0.0	-62.38	360.86	8.17	-54.21
CC(C)(CC[NH+]1CCCCCC1)NC(=O)[C@H]1CC[C@@H](CCC(=O)[O-])O1	REAL300004573913	0	59	0.0	-86.99	416.53	9.15	-77.84
CC(C)(CC[NH+]1CCCCCC1)NC(=O)CC[C@@H]1C[C@H](C(=O)[O-])CO1	REAL300004573914	0	59	0.0	-78.72	415.46	8.14	-70.58
CC(C)(CC[NH+]1CCCCCC1)NC(=O)[C@H]1CC[C@H]1C(=O)[O-]	REAL300004573915	0	52	0.0	-62.38	360.86	8.17	-54.21
CC1=C(C(=O)NC(C)(C)CC[NH+]2CCCCCC2)OC(C(=O)[O-])=C1	REAL300004573916	0	52	0.0	-67.28	376.92	8.46	-58.82
CC(C)(CC[NH+]1CCCCCC1)NC(=O)[C@@H]1C2C=CC(CC2)[C@@H]1C(=O)[O-]	REAL300004573917	0	60	0.0	-52.62	394.43	10.90	-41.72
CC(C)C(C(=O)[O-])C(=O)NC(C)(C)CC[NH+]1CCCCCC1	REAL300004573918	0	54	0.0	-62.09	366.15	8.44	-53.65
CC(C)(CC[NH+]1CCCCCC1)NC(=O)[C@H]1CCCC[C@H]1C(=O)[O-]	REAL300004573919	0	58	0.0	-79.63	386.08	9.94	-69.69
CC(C)(CC[NH+]1CCCCCC1)NC(=O)C1=C(CC(=O)[O-])C2=CC=CC=C2N1	REAL300004573921	0	59	0.0	-88.56	424.84	10.05	-78.51
CC(C)(CC[NH+]1CCCCCC1)NC(=O)CN1C=C(C(=O)[O-])C2=CC=CC=C21	REAL300004573922	0	59	0.0	-98.41	430.72	11.49	-86.92
CC(C)(CC[NH+]1CCCCCC1)NC(=O)C1CC2(CC2C(=O)[O-])C1	REAL300004573923	0	56	0.0	-84.41	395.06	9.69	-74.72
CC(C)(CC[NH+]1CCCCCC1)NC(=O)[C@H]1C[C@@H](C(=O)[O-])C1	REAL300004573924	0	52	0.0	-81.64	364.45	8.32	-73.32
CC(C)[C@@]1(C(=O)[O-])C[C@@H]1C(=O)NC(C)(C)CC[NH+]1CCCCCC1	REAL300004573925	0	58	0.0	-86.72	403.90	10.36	-76.36
CC1=CC=C(C(=O)[O-])C=C1C(=O)NC(C)(C)CC[NH+]1CCCCCC1	REAL300004573926	0	55	0.0	-66.63	388.73	10.03	-56.60
CC(C)(CC[NH+]1CCCCCC1)NC(=O)C1CC(C)(C(=O)[O-])C1	REAL300004573927	0	55	0.0	-71.22	382.13	8.78	-62.44
CC(C)(CC[NH+]1CCCCCC1)NC(=O)C1=CC(C(=O)[O-])=NN1	REAL300004573928	0	49	0.0	-84.35	356.55	5.79	-78.56
CC1=C(C(=O)[O-])C=NC=C1C(=O)NC(C)(C)CC[NH+]1CCCCCC1	REAL300004573929	0	54	0.0	-79.63	378.34	8.14	-71.49
CCCC(C(=O)[O-])C(=O)NC(C)(C)CC[NH+]1CCCCCC1	REAL300004573930	0	54	0.0	-60.73	373.21	8.79	-51.94
CC1=CC(C(=O)[O-])=CC=C1C(=O)NC(C)(C)CC[NH+]1CCCCCC1	REAL300004573931	0	55	0.0	-79.23	388.72	10.04	-69.19
CC(C)(CC[NH+]1CCCCCC1)NC(=O)C1=CC=C(C(=O)[O-])C=C1Cl	REAL300004573932	0	52	0.0	-78.26	385.43	9.89	-68.37
CC(C)(CC[NH+]1CCCCCC1)NC(=O)C1CC2(CC(C(=O)[O-])C2)C1	REAL300004573933	0	59	0.0	-80.65	413.67	10.22	-70.43
COC1=CC(C(=O)[O-])=NC(C(=O)NC(C)(C)CC[NH+]2CCCCCC2)=C1	REAL300004573934	0	55	0.0	-63.72	400.54	6.96	-56.76
CN1C(C(=O)[O-])=CC=C1C(=O)NC(C)(C)CC[NH+]1CCCCCC1	REAL300004573935	0	53	0.0	-80.09	375.51	8.57	-71.52
CC(C)(CC[NH+]1CCCCCC1)NC(=O)C1=CC=C(CCC(=O)[O-])C=C1	REAL300004573936	0	58	0.0	-78.15	416.53	10.97	-67.18
CC(C)(CC[NH+]1CCCCCC1)NC(=O)CC1(CC(=O)[O-])CC1	REAL300004573937	0	55	0.0	-72.69	384.10	9.10	-63.59
CC(C)(CC[NH+]1CCCCCC1)NC(=O)C1CC2(C1)C(C(=O)[O-])C2(F)F	REAL300004573938	0	56	0.0	-77.97	407.04	9.88	-68.09
CC(C)(CC[NH+]1CCCCCC1)NC(=O)C1=CSC(C(=O)[O-])=N1	REAL300004573939	0	48	0.0	-63.44	362.36	6.53	-56.91
COC(C(=O)[O-])C(=O)NC(C)(C)CC[NH+]1CCCCCC1	REAL300004573940	0	49	0.0	-64.11	348.33	6.97	-57.14
CC(C)(CC[NH+]1CCCCCC1)NC(=O)[C@@]1(C)C[C@H]1C(=O)[O-]	REAL300004573941	0	52	0.0	-81.77	368.22	8.28	-73.49
CC1=C(C(=O)NC(C)(C)CC[NH+]2CCCCCC2)C=C(C(=O)[O-])S1	REAL300004573942	0	52	0.0	-67.92	383.12	9.23	-58.69
CC(C)(CC[NH+]1CCCCCC1)NC(=O)C1=CC2=C(SC(C(=O)[O-])=C2)S1	REAL300004573943	0	52	0.0	-80.18	402.75	9.95	-70.23
COC1=CC(C(=O)[O-])=C(Cl)C(C(=O)NC(C)(C)CC[NH+]2CCCCCC2)=C1	REAL300004573944	0	56	0.0	-82.77	410.40	9.05	-73.72
CC(C)(CC[NH+]1CCCCCC1)NC(=O)C1=CC2=C(C(=O)[O-])C=CC=C2S1	REAL300004573945	0	55	0.0	-89.01	407.86	10.66	-78.35
CC(C)(CC[NH+]1CCCCCC1)NC(=O)CCC1=CC=CN=C1C(=O)[O-]	REAL300004573946	0	57	0.0	-78.97	405.84	8.82	-70.15
CC(C)(CC[NH+]1CCCCCC1)NC(=O)/C=C/C1=CC=C(C(=O)[O-])C=C1	REAL300004573947	0	56	0.0	-82.30	407.20	10.57	-71.73
CC(C)(CC[NH+]1CCCCCC1)NC(=O)C1=CC2=C(N1)C(C(=O)[O-])=CS2	REAL300004573948	0	53	0.0	-69.10	397.85	8.38	-60.72
CC(C)(CC[NH+]1CCCCCC1)NC(=O)C1=CC2=C(C=C(C(=O)[O-])S2)N1	REAL300004573949	0	53	0.0	-80.40	398.04	8.51	-71.89
CC(C)(CC[NH+]1CCCCCC1)NC(=O)C1=CC2=C(N1)C(C(=O)[O-])=CO2	REAL300004573950	0	53	0.0	-70.90	389.21	7.51	-63.39
CC1=C(C(=O)[O-])C=CC=C1C(=O)NC(C)(C)CC[NH+]1CCCCCC1	REAL300004573951	0	55	0.0	-86.81	382.84	9.92	-76.89
CC(C)(CC[NH+]1CCCCCC1)NC(=O)C=CC1=CC=C(C(=O)[O-])N=C1	REAL300004573952	0	55	0.0	-83.57	403.24	8.80	-74.77
CC(C)(CC[NH+]1CCCCCC1)NC(=O)C1=CC(C(=O)[O-])=CS1	REAL300004573953	0	49	0.0	-84.73	365.91	8.37	-76.36
CC(C)(CC[NH+]1CCCCCC1)NC(=O)[C@@H]1[C@H]2CC[C@H](O2)[C@@H]1C(=O)[O-]	REAL300004573954	0	57	0.0	-70.63	393.85	7.45	-63.18
CC(C)(CC[NH+]1CCCCCC1)NC(=O)C1=CC=CC2=C(C(=O)[O-])C=CC=C12	REAL300004573955	0	58	0.0	-86.06	408.70	11.44	-74.62
CC(C)[C@]1(C(=O)NC(C)(C)CC[NH+]2CCCCCC2)C[C@H]1C(=O)[O-]	REAL300004573956	0	58	0.0	-60.79	402.15	9.47	-51.32
CC1=CC(C(=O)[O-])=CC=C1CC(=O)NC(C)(C)CC[NH+]1CCCCCC1	REAL300004573957	0	58	0.0	-90.82	414.34	10.52	-80.30
CC(C)(CC[NH+]1CCCCCC1)NC(=O)CC1=CC(C(=O)[O-])=CS1	REAL300004573958	0	52	0.0	-86.54	388.92	9.17	-77.37
CC(C)(CC[NH+]1CCCCCC1)NC(=O)CC1=CC=C(C(=O)[O-])C(F)=C1	REAL300004573959	0	55	0.0	-92.23	401.92	10.07	-82.16
CC(C)(CC[NH+]1CCCCCC1)NC(=O)[C@H]1[C@@H](C(=O)[O-])C1(C)C	REAL300004573960	0	55	0.0	-58.72	377.20	9.07	-49.65
CC(C)(CC[NH+]1CCCCCC1)NC(=O)C1=C2CCCCC2=C(C(=O)[O-])S1	REAL300004573961	0	59	0.0	-72.35	421.69	10.91	-61.44
CCC1C[N@H+](CC)CCN1C(=O)C1=CC=CC(OCC(=O)[O-])=C1	REAL300004573962	0	47	0.0	-82.75	350.39	8.84	-73.91
CCC1C[N@@H+](CC)CCN1C(=O)C1=CC=CC(OCC(=O)[O-])=C1	REAL300004573962	1	47	0.0	-85.16	350.83	8.85	-76.31
CCOC1=CC(C(=O)N2CC[N@H+](CC)CC2CC)=CC=C1OCC(=O)[O-]	REAL300004573963	0	54	0.0	-81.92	401.81	9.54	-72.38
CCOC1=CC(C(=O)N2CC[N@@H+](CC)CC2CC)=CC=C1OCC(=O)[O-]	REAL300004573963	1	54	0.0	-80.53	407.81	10.23	-70.30
CCC1C[N@H+](CC)CCN1C(=O)CCC1=CC=C(C(=O)[O-])C=C1	REAL300004573964	0	49	0.0	-80.22	371.76	11.10	-69.12
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CCC1C[N@H+](CC)CCN1C(=O)C=CC1=CC=C(C(=O)[O-])O1	REAL300004573989	0	44	0.0	-69.49	341.37	8.76	-60.73
CCC1C[N@@H+](CC)CCN1C(=O)C=CC1=CC=C(C(=O)[O-])O1	REAL300004573989	1	44	0.0	-70.35	345.34	9.35	-61.00
CCC1C[N@H+](CC)CCN1C(=O)C1=CC=C(C)C(C(=O)[O-])=C1	REAL300004573990	0	46	0.0	-85.12	338.99	9.72	-75.40
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CCC1C[N@H+](CC)CCN1C(=O)CC[C@@H]1C[C@H](C(=O)[O-])CO1	REAL300004573994	0	50	0.0	-77.14	367.85	8.43	-68.71
CCC1C[N@@H+](CC)CCN1C(=O)CC[C@@H]1C[C@H](C(=O)[O-])CO1	REAL300004573994	1	50	0.0	-75.11	367.86	8.42	-66.69
CCC1C[N@H+](CC)CCN1C(=O)[C@@H]1C2C=CC(CC2)[C@@H]1C(=O)[O-]	REAL300004573995	0	51	0.0	-63.98	337.99	10.50	-53.48
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CCC1C[N@@H+](CC)CCN1C(=O)[C@@H]1[C@H]2CC[C@H](O2)[C@@H]1C(=O)[O-]	REAL300004574018	1	48	0.0	-67.10	339.92	7.52	-59.58
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CCC1C[N@H+](CC)CCN1C(=O)CC1=CC=C(C(=O)[O-])C(F)=C1	REAL300004574022	0	46	0.0	-93.36	354.92	10.33	-83.03
CCC1C[N@@H+](CC)CCN1C(=O)CC1=CC=C(C(=O)[O-])C(F)=C1	REAL300004574022	1	46	0.0	-92.45	351.56	9.72	-82.73
CCC1C[N@H+](CC)CCN1C(=O)C1=C2CCCCC2=C(C(=O)[O-])S1	REAL300004574023	1	50	0.0	-71.03	374.30	10.78	-60.25
CCC1C[N@@H+](CC)CCN1C(=O)C1=C2CCCCC2=C(C(=O)[O-])S1	REAL300004574023	1	50	0.0	-71.12	373.02	10.79	-60.33
CC1(C)CN(CC(F)(F)F)CCN1C(=O)C[N@@H+]1CCCC(C(=O)[O-])C1	REAL300004574092	0	51	0.0	-45.67	372.14	7.39	-38.28
CC1(C)CN(CC(F)(F)F)CCN1C(=O)C[N@H+]1CCCC(C(=O)[O-])C1	REAL300004574092	1	51	0.0	-48.84	379.62	7.84	-41.00
CCCC1CN(C(=O)C2=CC=C(C(=O)[O-])C=C2)CC[N@@H+]1CC1=CC=CC=C1	REAL300004574131	0	53	0.0	-77.78	397.95	12.40	-65.38
CCCC1CN(C(=O)C2=CC=C(C(=O)[O-])C=C2)CC[N@H+]1CC1=CC=CC=C1	REAL300004574131	1	53	0.0	-74.67	402.87	12.17	-62.50
CCCC1CN(C(=O)C2=CC=CC(OCC(=O)[O-])=C2)CC[N@@H+]1CC1=CC=CC=C1	REAL300004574132	0	57	0.0	-81.29	433.17	12.43	-68.86
CCCC1CN(C(=O)C2=CC=CC(OCC(=O)[O-])=C2)CC[N@H+]1CC1=CC=CC=C1	REAL300004574132	1	57	0.0	-81.23	433.36	12.42	-68.81
CCCC1CN(C(=O)C2=CC=CC(C(=O)[O-])=C2)CC[N@@H+]1CC1=CC=CC=C1	REAL300004574133	0	53	0.0	-80.62	403.76	12.19	-68.43
CCCC1CN(C(=O)C2=CC=CC(C(=O)[O-])=C2)CC[N@H+]1CC1=CC=CC=C1	REAL300004574133	1	53	0.0	-83.45	402.29	12.14	-71.31
CCCC1CN(C(=O)C2=CC=C(C(=O)[O-])S2)CC[N@@H+]1CC1=CC=CC=C1	REAL300004574134	1	50	0.0	-72.10	391.75	11.61	-60.49
CCCC1CN(C(=O)C2=CC=C(C(=O)[O-])S2)CC[N@H+]1CC1=CC=CC=C1	REAL300004574134	1	50	0.0	-73.50	389.71	11.44	-62.06
CCCC1CN(C(=O)C2=CC=CC(C(=O)[O-])=N2)CC[N@@H+]1CC1=CC=CC=C1	REAL300004574135	0	52	0.0	-55.24	399.30	11.29	-43.95
CCCC1CN(C(=O)C2=CC=CC(C(=O)[O-])=N2)CC[N@H+]1CC1=CC=CC=C1	REAL300004574135	1	52	0.0	-54.83	399.25	11.27	-43.56
CCCC1CN(C(=O)CCC2=CC=C(C(=O)[O-])C=C2)CC[N@@H+]1CC1=CC=CC=C1	REAL300004574136	0	59	0.0	-82.05	446.22	14.30	-67.75
CCCC1CN(C(=O)CCC2=CC=C(C(=O)[O-])C=C2)CC[N@H+]1CC1=CC=CC=C1	REAL300004574136	1	59	0.0	-80.39	450.73	14.07	-66.32
CCCC1CN(C(=O)C2=CC=NC(C(=O)[O-])=C2)CC[N@@H+]1CC1=CC=CC=C1	REAL300004574137	0	52	0.0	-85.88	398.25	10.39	-75.49
CCCC1CN(C(=O)C2=CC=NC(C(=O)[O-])=C2)CC[N@H+]1CC1=CC=CC=C1	REAL300004574137	1	52	0.0	-69.01	399.99	10.44	-58.57
CCCC1CN(C(=O)C=CC2=CC=C(C(=O)[O-])C=C2)CC[N@@H+]1CC1=CC=CC=C1	REAL300004574138	0	57	0.0	-80.68	437.59	13.74	-66.94
CCCC1CN(C(=O)C=CC2=CC=C(C(=O)[O-])C=C2)CC[N@H+]1CC1=CC=CC=C1	REAL300004574138	1	57	0.0	-80.71	437.63	13.74	-66.97
CCCC1CN(C(=O)C2=CC=C(C(=O)[O-])O2)CC[N@@H+]1CC1=CC=CC=C1	REAL300004574139	1	50	0.0	-60.33	387.81	10.99	-49.34
CCCC1CN(C(=O)C2=CC=C(C(=O)[O-])O2)CC[N@H+]1CC1=CC=CC=C1	REAL300004574139	1	50	0.0	-60.84	387.90	10.90	-49.94
CCCC1CN(C(=O)CCC2=CC=CC=C2C(=O)[O-])CC[N@@H+]1CC1=CC=CC=C1	REAL300004574140	0	59	0.0	-73.26	437.69	14.03	-59.23
CCCC1CN(C(=O)CCC2=CC=CC=C2C(=O)[O-])CC[N@H+]1CC1=CC=CC=C1	REAL300004574140	1	59	0.0	-65.58	441.80	13.81	-51.77
CCCC1CN(C(=O)CC2=CC=CC(C(=O)[O-])=C2)CC[N@@H+]1CC1=CC=CC=C1	REAL300004574141	0	56	0.0	-88.74	424.80	13.47	-75.27
CCCC1CN(C(=O)CC2=CC=CC(C(=O)[O-])=C2)CC[N@H+]1CC1=CC=CC=C1	REAL300004574141	1	56	0.0	-86.93	424.40	13.47	-73.46
CCCC1CN(C(=O)C2(C(=O)[O-])CC2)CC[N@@H+]1CC1=CC=CC=C1	REAL300004574142	0	50	0.0	-57.77	362.34	10.63	-47.14
CCCC1CN(C(=O)C2(C(=O)[O-])CC2)CC[N@H+]1CC1=CC=CC=C1	REAL300004574142	1	50	0.0	-53.53	374.45	10.72	-42.81
CCCC1CN(C(=O)C2(C(=O)[O-])CC2)CC[N@@H+]1CC1=CC=CC=C1	REAL300004574143	0	50	0.0	-57.77	362.34	10.63	-47.14
CCCC1CN(C(=O)C2(C(=O)[O-])CC2)CC[N@H+]1CC1=CC=CC=C1	REAL300004574143	1	50	0.0	-53.53	374.45	10.72	-42.81
CCCC1CN(C(=O)C2CCCC(C(=O)[O-])C2)CC[N@@H+]1CC1=CC=CC=C1	REAL300004574144	0	59	0.0	-84.69	425.49	12.82	-71.87
CCCC1CN(C(=O)C2CCCC(C(=O)[O-])C2)CC[N@H+]1CC1=CC=CC=C1	REAL300004574144	1	59	0.0	-89.28	411.62	12.43	-76.85
CCCC1CN(C(=O)C2=CC=C(C(=O)[O-])N=C2)CC[N@@H+]1CC1=CC=CC=C1	REAL300004574145	0	52	0.0	-75.12	397.94	10.32	-64.80
CCCC1CN(C(=O)C2=CC=C(C(=O)[O-])N=C2)CC[N@H+]1CC1=CC=CC=C1	REAL300004574145	1	52	0.0	-74.72	398.55	10.31	-64.41
CCCC1CN(C(=O)C2=CC=C(C(=O)[O-])C=N2)CC[N@@H+]1CC1=CC=CC=C1	REAL300004574146	0	52	0.0	-62.78	398.53	11.28	-51.50
CCCC1CN(C(=O)C2=CC=C(C(=O)[O-])C=N2)CC[N@H+]1CC1=CC=CC=C1	REAL300004574146	1	52	0.0	-62.71	398.64	11.28	-51.43
CCCC1CN(C(=O)CC(C)(C)CC(=O)[O-])CC[N@@H+]1CC1=CC=CC=C1	REAL300004574147	0	58	0.0	-77.01	409.28	12.23	-64.78
CCCC1CN(C(=O)CC(C)(C)CC(=O)[O-])CC[N@H+]1CC1=CC=CC=C1	REAL300004574147	1	58	0.0	-74.63	413.83	12.01	-62.62
CCCC1CN(C(=O)C2=CC=C(C(=O)[O-])C=C2F)CC[N@@H+]1CC1=CC=CC=C1	REAL300004574148	0	53	0.0	-78.28	402.80	12.43	-65.85
CCCC1CN(C(=O)C2=CC=C(C(=O)[O-])C=C2F)CC[N@H+]1CC1=CC=CC=C1	REAL300004574148	1	53	0.0	-72.71	410.59	12.28	-60.43
CCCC1CN(C(=O)C2=CN=C(C(=O)[O-])C=N2)CC[N@@H+]1CC1=CC=CC=C1	REAL300004574149	1	51	0.0	-69.97	389.48	9.67	-60.30
CCCC1CN(C(=O)C2=CN=C(C(=O)[O-])C=N2)CC[N@H+]1CC1=CC=CC=C1	REAL300004574149	1	51	0.0	-69.25	387.96	9.87	-59.38
CCCC1CN(C(=O)[C@H]2CC[C@H](C(=O)[O-])CC2)CC[N@@H+]1CC1=CC=CC=C1	REAL300004574150	0	59	0.0	-75.61	426.49	12.51	-63.10
CCCC1CN(C(=O)[C@H]2CC[C@H](C(=O)[O-])CC2)CC[N@H+]1CC1=CC=CC=C1	REAL300004574150	1	59	0.0	-75.40	430.72	12.67	-62.73
CCCC1CN(C(=O)C2CCC(C(=O)[O-])CC2)CC[N@@H+]1CC1=CC=CC=C1	REAL300004574151	0	59	0.0	-77.75	425.95	12.89	-64.86
CCCC1CN(C(=O)C2CCC(C(=O)[O-])CC2)CC[N@H+]1CC1=CC=CC=C1	REAL300004574151	1	59	0.0	-75.37	428.38	12.55	-62.82
CCCC1CN(C(=O)CC2=CC=C(C(=O)[O-])C=C2)CC[N@@H+]1CC1=CC=CC=C1	REAL300004574152	0	56	0.0	-89.29	428.83	13.25	-76.04
CCCC1CN(C(=O)CC2=CC=C(C(=O)[O-])C=C2)CC[N@H+]1CC1=CC=CC=C1	REAL300004574152	1	56	0.0	-89.24	429.36	13.28	-75.96
CCCC1CN(C(=O)CN2C=C(C(=O)[O-])N=N2)CC[N@@H+]1CC1=CC=CC=C1	REAL300004574153	0	52	0.0	-92.36	401.97	9.40	-82.96
CCCC1CN(C(=O)CN2C=C(C(=O)[O-])N=N2)CC[N@H+]1CC1=CC=CC=C1	REAL300004574153	1	52	0.0	-92.83	401.90	9.40	-83.43
CCCC1CN(C(=O)C2=CC=C(C(=O)[O-])C(C)=N2)CC[N@@H+]1CC1=CC=CC=C1	REAL300004574154	0	55	0.0	-65.98	410.87	11.98	-54.00
CCCC1CN(C(=O)C2=CC=C(C(=O)[O-])C(C)=N2)CC[N@H+]1CC1=CC=CC=C1	REAL300004574154	1	55	0.0	-63.28	415.59	11.78	-51.50
CCCC1CN(C(=O)C2=CC=C(C(=O)[O-])C=C2)CC[N@@H+]1CC1=CC=CC=C1	REAL300004574155	0	53	0.0	-77.78	397.95	12.40	-65.38
CCCC1CN(C(=O)C2=CC=C(C(=O)[O-])C=C2)CC[N@H+]1CC1=CC=CC=C1	REAL300004574155	1	53	0.0	-74.67	402.87	12.17	-62.50
CCCC1CN(C(=O)[C@H]2CC[C@@H](C(=O)[O-])C2)CC[N@@H+]1CC1=CC=CC=C1	REAL300004574156	0	56	0.0	-82.41	411.00	12.02	-70.39
CCCC1CN(C(=O)[C@H]2CC[C@@H](C(=O)[O-])C2)CC[N@H+]1CC1=CC=CC=C1	REAL300004574156	1	56	0.0	-85.28	405.02	12.15	-73.13
CCCC1CN(C(=O)C2=CC=CC(CC(=O)[O-])=C2)CC[N@@H+]1CC1=CC=CC=C1	REAL300004574157	0	56	0.0	-73.75	424.27	12.92	-60.83
CCCC1CN(C(=O)C2=CC=CC(CC(=O)[O-])=C2)CC[N@H+]1CC1=CC=CC=C1	REAL300004574157	1	56	0.0	-73.65	424.79	12.94	-60.71
CCCC1CN(C(=O)C2=C(CC(=O)[O-])OC=C2)CC[N@@H+]1CC1=CC=CC=C1	REAL300004574158	1	53	0.0	-82.52	399.67	11.40	-71.12
CCCC1CN(C(=O)C2=C(CC(=O)[O-])OC=C2)CC[N@H+]1CC1=CC=CC=C1	REAL300004574158	1	53	0.0	-75.45	399.60	11.43	-64.02
CCCC1CN(C(=O)C2=C(CC(=O)[O-])OC=C2C)CC[N@@H+]1CC1=CC=CC=C1	REAL300004574159	1	56	0.0	-58.90	425.11	12.11	-46.79
CCCC1CN(C(=O)C2=C(CC(=O)[O-])OC=C2C)CC[N@H+]1CC1=CC=CC=C1	REAL300004574159	1	56	0.0	-79.64	429.57	12.29	-67.35
CCCC1CN(C(=O)C2=CC(C(=O)[O-])=CC=N2)CC[N@@H+]1CC1=CC=CC=C1	REAL300004574160	0	52	0.0	-75.52	394.61	11.50	-64.02
CCCC1CN(C(=O)C2=CC(C(=O)[O-])=CC=N2)CC[N@H+]1CC1=CC=CC=C1	REAL300004574160	1	52	0.0	-75.83	394.74	11.57	-64.26
CCCC1CN(C(=O)C23CC(C(=O)[O-])(C2)C3)CC[N@@H+]1CC1=CC=CC=C1	REAL300004574161	0	54	0.0	-76.39	398.22	12.12	-64.27
CCCC1CN(C(=O)C23CC(C(=O)[O-])(C2)C3)CC[N@H+]1CC1=CC=CC=C1	REAL300004574161	1	54	0.0	-73.22	402.77	11.91	-61.31
CCCC1CN(C(=O)C2(C(=O)[O-])CCC2)CC[N@@H+]1CC1=CC=CC=C1	REAL300004574162	0	53	0.0	-55.47	372.70	11.12	-44.35
CCCC1CN(C(=O)C2(C(=O)[O-])CCC2)CC[N@H+]1CC1=CC=CC=C1	REAL300004574162	1	53	0.0	-53.05	385.53	11.13	-41.92
CCCC1CN(C(=O)C(C)(C)C(=O)[O-])CC[N@@H+]1CC1=CC=CC=C1	REAL300004574163	0	52	0.0	-80.15	376.11	10.25	-69.90
CCCC1CN(C(=O)C(C)(C)C(=O)[O-])CC[N@H+]1CC1=CC=CC=C1	REAL300004574163	1	52	0.0	-80.20	375.57	10.20	-70.00
CCCC1CN(C(=O)CC2CCC(C(=O)[O-])CC2)CC[N@@H+]1CC1=CC=CC=C1	REAL300004574164	0	62	0.0	-82.99	448.96	13.51	-69.48
CCCC1CN(C(=O)CC2CCC(C(=O)[O-])CC2)CC[N@H+]1CC1=CC=CC=C1	REAL300004574164	1	62	0.0	-84.88	444.84	13.71	-71.17
CCCC1CN(C(=O)C23CCC(C(=O)[O-])(CC2)C3)CC[N@@H+]1CC1=CC=CC=C1	REAL300004574165	0	60	0.0	-85.76	430.48	12.63	-73.13
CCCC1CN(C(=O)C23CCC(C(=O)[O-])(CC2)C3)CC[N@H+]1CC1=CC=CC=C1	REAL300004574165	1	60	0.0	-88.63	425.90	12.88	-75.75
CCCC1CN(C(=O)C23CCC(C(=O)[O-])(CC2)CC3)CC[N@@H+]1CC1=CC=CC=C1	REAL300004574166	0	63	0.0	-81.17	434.80	13.09	-68.08
CCCC1CN(C(=O)C23CCC(C(=O)[O-])(CC2)CC3)CC[N@H+]1CC1=CC=CC=C1	REAL300004574166	1	63	0.0	-81.32	434.80	13.09	-68.23
CCCC1CN(C(=O)CC(C)(C)CC(=O)[O-])CC[N@@H+]1CC1=CC=CC=C1	REAL300004574167	0	58	0.0	-77.01	409.28	12.23	-64.78
CCCC1CN(C(=O)CC(C)(C)CC(=O)[O-])CC[N@H+]1CC1=CC=CC=C1	REAL300004574167	1	58	0.0	-74.63	413.83	12.01	-62.62
CCCC1CN(C(=O)CCCC(=O)[O-])CC[N@@H+]1CC1=CC=CC=C1	REAL300004574168	0	52	0.0	-80.15	386.93	11.41	-68.74
CCCC1CN(C(=O)CCCC(=O)[O-])CC[N@H+]1CC1=CC=CC=C1	REAL300004574168	1	52	0.0	-77.65	391.47	11.19	-66.46
CCCC1CN(C(=O)CC(C)CC(=O)[O-])CC[N@@H+]1CC1=CC=CC=C1	REAL300004574169	0	55	0.0	-78.92	399.55	11.85	-67.07
CCCC1CN(C(=O)CC(C)CC(=O)[O-])CC[N@H+]1CC1=CC=CC=C1	REAL300004574169	1	55	0.0	-76.98	404.07	11.64	-65.34
CCCC1CN(C(=O)C2=NOC(C(=O)[O-])=C2)CC[N@@H+]1CC1=CC=CC=C1	REAL300004574170	1	49	0.0	-62.55	381.88	10.36	-52.19
CCCC1CN(C(=O)C2=NOC(C(=O)[O-])=C2)CC[N@H+]1CC1=CC=CC=C1	REAL300004574170	1	49	0.0	-66.61	378.22	10.67	-55.94
CCCC1CN(C(=O)C2(C(=O)[O-])CCCC2)CC[N@@H+]1CC1=CC=CC=C1	REAL300004574171	0	56	0.0	-57.47	392.92	11.69	-45.78
CCCC1CN(C(=O)C2(C(=O)[O-])CCCC2)CC[N@H+]1CC1=CC=CC=C1	REAL300004574171	1	56	0.0	-59.24	394.96	11.82	-47.42
CCCC1CN(C(=O)C2=C(C)OC(C(=O)[O-])=C2)CC[N@@H+]1CC1=CC=CC=C1	REAL300004574172	0	53	0.0	-67.83	409.07	11.45	-56.38
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CCCC1CN(C(=O)C2=CC(C)=C(C(=O)[O-])O2)CC[N@@H+]1CC1=CC=CC=C1	REAL300004574173	1	53	0.0	-60.33	405.73	11.57	-48.76
CCCC1CN(C(=O)C2=CC(C)=C(C(=O)[O-])O2)CC[N@H+]1CC1=CC=CC=C1	REAL300004574173	1	53	0.0	-64.08	401.71	11.82	-52.26
CCCC1CN(C(=O)CN2C=C(C(=O)[O-])C=N2)CC[N@@H+]1CC1=CC=CC=C1	REAL300004574174	0	53	0.0	-88.04	406.96	10.89	-77.15
CCCC1CN(C(=O)CN2C=C(C(=O)[O-])C=N2)CC[N@H+]1CC1=CC=CC=C1	REAL300004574174	1	53	0.0	-88.20	406.80	10.89	-77.31
CCCC1CN(C(=O)C2=CC=C(C=CC(=O)[O-])O2)CC[N@@H+]1CC1=CC=CC=C1	REAL300004574175	1	54	0.0	-65.80	421.04	12.20	-53.60
CCCC1CN(C(=O)C2=CC=C(C=CC(=O)[O-])O2)CC[N@H+]1CC1=CC=CC=C1	REAL300004574175	1	54	0.0	-68.70	416.75	12.41	-56.29
CCCC1CN(C(=O)C2(C(=O)[O-])CC3(CCC3)C2)CC[N@@H+]1CC1=CC=CC=C1	REAL300004574176	0	60	0.0	-54.58	425.30	12.95	-41.63
CCCC1CN(C(=O)C2(C(=O)[O-])CC3(CCC3)C2)CC[N@H+]1CC1=CC=CC=C1	REAL300004574176	1	60	0.0	-52.45	429.51	12.82	-39.63
CCCC1CN(C(=O)C2=CC=C(OCC(=O)[O-])C=C2)CC[N@@H+]1CC1=CC=CC=C1	REAL300004574177	0	57	0.0	-77.14	430.61	12.72	-64.42
CCCC1CN(C(=O)C2=CC=C(OCC(=O)[O-])C=C2)CC[N@H+]1CC1=CC=CC=C1	REAL300004574177	1	57	0.0	-75.12	433.87	12.47	-62.65
CCCC1CN(C(=O)CCSCC(=O)[O-])CC[N@@H+]1CC1=CC=CC=C1	REAL300004574178	0	53	0.0	-75.06	409.96	12.00	-63.06
CCCC1CN(C(=O)CCSCC(=O)[O-])CC[N@H+]1CC1=CC=CC=C1	REAL300004574178	1	53	0.0	-72.86	414.50	11.78	-61.08
CCCC1CN(C(=O)C2=CC=C(C(=O)[O-])C=N2)CC[N@@H+]1CC1=CC=CC=C1	REAL300004574179	0	52	0.0	-62.78	398.53	11.28	-51.50
CCCC1CN(C(=O)C2=CC=C(C(=O)[O-])C=N2)CC[N@H+]1CC1=CC=CC=C1	REAL300004574179	1	52	0.0	-62.71	398.64	11.28	-51.43
CCCC1CN(C(=O)COCC(=O)[O-])CC[N@@H+]1CC1=CC=CC=C1	REAL300004574180	0	50	0.0	-82.68	379.07	10.67	-72.01
CCCC1CN(C(=O)COCC(=O)[O-])CC[N@H+]1CC1=CC=CC=C1	REAL300004574180	1	50	0.0	-82.63	379.03	10.69	-71.94
CCCC1CN(C(=O)C2=CC(C(=O)[O-])=NN2C)CC[N@@H+]1CC1=CC=CC=C1	REAL300004574181	0	53	0.0	-71.98	403.70	9.90	-62.08
CCCC1CN(C(=O)C2=CC(C(=O)[O-])=NN2C)CC[N@H+]1CC1=CC=CC=C1	REAL300004574181	1	53	0.0	-71.44	402.41	9.93	-61.51
CCCC1CN(C(=O)[C@H]2C[C@@H](C)[C@H](C(=O)[O-])O2)CC[N@@H+]1CC1=CC=CC=C1	REAL300004574182	0	57	0.0	-80.18	423.38	11.90	-68.28
CCCC1CN(C(=O)[C@H]2C[C@@H](C)[C@H](C(=O)[O-])O2)CC[N@H+]1CC1=CC=CC=C1	REAL300004574182	1	57	0.0	-84.09	418.76	12.12	-71.97
CCCC1CN(C(=O)C(C)(C)CCC(=O)[O-])CC[N@@H+]1CC1=CC=CC=C1	REAL300004574183	0	58	0.0	-81.38	413.83	11.55	-69.83
CCCC1CN(C(=O)C(C)(C)CCC(=O)[O-])CC[N@H+]1CC1=CC=CC=C1	REAL300004574183	1	58	0.0	-84.39	409.25	11.79	-72.60
CCCC1CN(C(=O)C2=CC=C(CC(=O)[O-])C=C2)CC[N@@H+]1CC1=CC=CC=C1	REAL300004574184	0	56	0.0	-76.55	420.13	13.16	-63.39
CCCC1CN(C(=O)C2=CC=C(CC(=O)[O-])C=C2)CC[N@H+]1CC1=CC=CC=C1	REAL300004574184	1	56	0.0	-68.32	425.04	12.95	-55.37
CCCC1CN(C(=O)C2=CC=C(C=CC(=O)[O-])C=C2)CC[N@@H+]1CC1=CC=CC=C1	REAL300004574185	0	57	0.0	-79.35	431.70	13.71	-65.64
CCCC1CN(C(=O)C2=CC=C(C=CC(=O)[O-])C=C2)CC[N@H+]1CC1=CC=CC=C1	REAL300004574185	1	57	0.0	-77.31	434.95	13.47	-63.84
CCCC1CN(C(=O)C=CC2=CC(C(=O)[O-])=CO2)CC[N@@H+]1CC1=CC=CC=C1	REAL300004574186	0	54	0.0	-79.08	417.77	12.23	-66.85
CCCC1CN(C(=O)C=CC2=CC(C(=O)[O-])=CO2)CC[N@H+]1CC1=CC=CC=C1	REAL300004574186	1	54	0.0	-79.11	417.64	12.22	-66.89
CCCC1CN(C(=O)C2=CC=CC=C2CCC(=O)[O-])CC[N@@H+]1CC1=CC=CC=C1	REAL300004574187	0	59	0.0	-75.41	441.36	13.70	-61.71
CCCC1CN(C(=O)C2=CC=CC=C2CCC(=O)[O-])CC[N@H+]1CC1=CC=CC=C1	REAL300004574187	1	59	0.0	-81.88	437.58	13.96	-67.92
CCCC1CN(C(=O)C=CC2=CC=C(C(=O)[O-])O2)CC[N@@H+]1CC1=CC=CC=C1	REAL300004574188	0	54	0.0	-72.47	419.33	12.57	-59.90
CCCC1CN(C(=O)C=CC2=CC=C(C(=O)[O-])O2)CC[N@H+]1CC1=CC=CC=C1	REAL300004574188	1	54	0.0	-72.25	419.20	12.57	-59.68
CCCC1CN(C(=O)[C@H]2CC[C@@H](C(=O)[O-])C2)CC[N@@H+]1CC1=CC=CC=C1	REAL300004574189	0	56	0.0	-82.41	411.00	12.02	-70.39
CCCC1CN(C(=O)[C@H]2CC[C@@H](C(=O)[O-])C2)CC[N@H+]1CC1=CC=CC=C1	REAL300004574189	1	56	0.0	-85.28	405.02	12.15	-73.13
CCCC1CN(C(=O)C2=CC=C(C)C(C(=O)[O-])=C2)CC[N@@H+]1CC1=CC=CC=C1	REAL300004574190	0	56	0.0	-82.10	418.31	12.67	-69.43
CCCC1CN(C(=O)C2=CC=C(C)C(C(=O)[O-])=C2)CC[N@H+]1CC1=CC=CC=C1	REAL300004574190	1	56	0.0	-82.79	418.23	12.71	-70.08
CCCC1CN(C(=O)C2=CN=CC(C(=O)[O-])=C2)CC[N@@H+]1CC1=CC=CC=C1	REAL300004574191	0	52	0.0	-62.14	398.83	10.42	-51.72
CCCC1CN(C(=O)C2=CN=CC(C(=O)[O-])=C2)CC[N@H+]1CC1=CC=CC=C1	REAL300004574191	1	52	0.0	-75.87	397.40	10.27	-65.60
CCCC1CN(C(=O)C2=CC(C(=O)[O-])=CN=C2C)CC[N@@H+]1CC1=CC=CC=C1	REAL300004574192	0	55	0.0	-64.55	418.96	11.03	-53.52
CCCC1CN(C(=O)C2=CC(C(=O)[O-])=CN=C2C)CC[N@H+]1CC1=CC=CC=C1	REAL300004574192	1	55	0.0	-64.45	417.28	11.03	-53.42
CCCC1CN(C(=O)CN2C=CC(C(=O)[O-])=N2)CC[N@@H+]1CC1=CC=CC=C1	REAL300004574193	0	53	0.0	-95.46	410.38	10.69	-84.77
CCCC1CN(C(=O)CN2C=CC(C(=O)[O-])=N2)CC[N@H+]1CC1=CC=CC=C1	REAL300004574193	1	53	0.0	-100.22	405.80	10.91	-89.31
CCCC1CN(C(=O)CCCN2C=CC(C(=O)[O-])=N2)CC[N@@H+]1CC1=CC=CC=C1	REAL300004574194	0	59	0.0	-98.12	449.80	12.34	-85.78
CCCC1CN(C(=O)CCCN2C=CC(C(=O)[O-])=N2)CC[N@H+]1CC1=CC=CC=C1	REAL300004574194	1	59	0.0	-97.93	454.37	12.12	-85.81
CCCC1CN(C(=O)[C@H]2CC[C@H]2C(=O)[O-])CC[N@@H+]1CC1=CC=CC=C1	REAL300004574195	0	53	0.0	-85.61	386.10	12.83	-72.78
CCCC1CN(C(=O)[C@H]2CC[C@H]2C(=O)[O-])CC[N@H+]1CC1=CC=CC=C1	REAL300004574195	1	53	0.0	-55.45	376.16	11.94	-43.51
CCCC1CN(C(=O)[C@H]2CC[C@@H](CCC(=O)[O-])O2)CC[N@@H+]1CC1=CC=CC=C1	REAL300004574196	0	60	0.0	-86.19	444.14	12.35	-73.84
CCCC1CN(C(=O)[C@H]2CC[C@@H](CCC(=O)[O-])O2)CC[N@H+]1CC1=CC=CC=C1	REAL300004574196	1	60	0.0	-87.73	440.61	12.55	-75.18
CCCC1CN(C(=O)CC[C@@H]2C[C@H](C(=O)[O-])CO2)CC[N@@H+]1CC1=CC=CC=C1	REAL300004574197	0	60	0.0	-74.35	446.13	11.36	-62.99
CCCC1CN(C(=O)CC[C@@H]2C[C@H](C(=O)[O-])CO2)CC[N@H+]1CC1=CC=CC=C1	REAL300004574197	1	60	0.0	-76.28	446.59	11.39	-64.89
CCCC1CN(C(=O)[C@H]2CC[C@H]2C(=O)[O-])CC[N@@H+]1CC1=CC=CC=C1	REAL300004574198	0	53	0.0	-85.61	386.10	12.83	-72.78
CCCC1CN(C(=O)[C@H]2CC[C@H]2C(=O)[O-])CC[N@H+]1CC1=CC=CC=C1	REAL300004574198	1	53	0.0	-55.45	376.16	11.94	-43.51
CCCC1CN(C(=O)[C@H]2C[C@H]2C(=O)[O-])CC[N@@H+]1CC1=CC=CC=C1	REAL300004574199	0	50	0.0	-72.97	373.24	11.26	-61.71
CCCC1CN(C(=O)[C@H]2C[C@H]2C(=O)[O-])CC[N@H+]1CC1=CC=CC=C1	REAL300004574199	1	50	0.0	-83.02	369.67	12.15	-70.87
CCCC1CN(C(=O)C2=C(C)C=C(C(=O)[O-])O2)CC[N@@H+]1CC1=CC=CC=C1	REAL300004574200	1	53	0.0	-63.88	401.21	11.73	-52.15
CCCC1CN(C(=O)C2=C(C)C=C(C(=O)[O-])O2)CC[N@H+]1CC1=CC=CC=C1	REAL300004574200	1	53	0.0	-64.17	401.59	11.89	-52.28
CCCC1CN(C(=O)[C@@H]2C3C=CC(CC3)[C@@H]2C(=O)[O-])CC[N@@H+]1CC1=CC=CC=C1	REAL300004574201	0	61	0.0	-44.30	421.40	13.78	-30.52
CCCC1CN(C(=O)[C@@H]2C3C=CC(CC3)[C@@H]2C(=O)[O-])CC[N@H+]1CC1=CC=CC=C1	REAL300004574201	1	61	0.0	-70.40	422.36	13.96	-56.44
CCCC1CN(C(=O)C(CC)C(=O)[O-])CC[N@@H+]1CC1=CC=CC=C1	REAL300004574202	0	52	0.0	-58.20	388.69	10.89	-47.31
CCCC1CN(C(=O)C(CC)C(=O)[O-])CC[N@H+]1CC1=CC=CC=C1	REAL300004574202	1	52	0.0	-55.46	384.85	10.79	-44.67
CCCC1CN(C(=O)C(C(=O)[O-])C(C)C)CC[N@@H+]1CC1=CC=CC=C1	REAL300004574203	0	55	0.0	-48.29	400.47	11.38	-36.91
CCCC1CN(C(=O)C(C(=O)[O-])C(C)C)CC[N@H+]1CC1=CC=CC=C1	REAL300004574203	1	55	0.0	-61.92	404.51	11.39	-50.53
CCCC1CN(C(=O)[C@H]2CCCC[C@H]2C(=O)[O-])CC[N@@H+]1CC1=CC=CC=C1	REAL300004574204	0	59	0.0	-80.57	411.96	12.85	-67.72
CCCC1CN(C(=O)[C@H]2CCCC[C@H]2C(=O)[O-])CC[N@H+]1CC1=CC=CC=C1	REAL300004574204	1	59	0.0	-72.84	411.02	13.24	-59.60
CCCC1CN(C(=O)C[N@@H+]2CCCC(C(=O)[O-])C2)CCN1CC1=CC=CC=C1	REAL300004574205	1	61	0.0	-46.49	444.91	10.57	-35.92
CCCC1CN(C(=O)C[N@H+]2CCCC(C(=O)[O-])C2)CCN1CC1=CC=CC=C1	REAL300004574205	1	61	0.0	-43.85	436.37	10.15	-33.70
CCCC1CN(C(=O)[C@@H]2C[C@H]2C(=O)[O-])CC[N@@H+]1CC1=CC=CC=C1	REAL300004574206	0	50	0.0	-73.10	375.74	11.29	-61.81
CCCC1CN(C(=O)[C@@H]2C[C@H]2C(=O)[O-])CC[N@H+]1CC1=CC=CC=C1	REAL300004574206	1	50	0.0	-71.14	380.54	11.08	-60.06
CCCC1CN(C(=O)C2CC3(CC3C(=O)[O-])C2)CC[N@@H+]1CC1=CC=CC=C1	REAL300004574207	0	57	0.0	-65.57	426.30	12.88	-52.69
CCCC1CN(C(=O)C2CC3(CC3C(=O)[O-])C2)CC[N@H+]1CC1=CC=CC=C1	REAL300004574207	1	57	0.0	-73.36	421.83	13.10	-60.26
CCCC1CN(C(=O)[C@H]2C[C@@H](C(=O)[O-])C2)CC[N@@H+]1CC1=CC=CC=C1	REAL300004574208	0	53	0.0	-79.00	396.02	11.54	-67.46
CCCC1CN(C(=O)[C@H]2C[C@@H](C(=O)[O-])C2)CC[N@H+]1CC1=CC=CC=C1	REAL300004574208	1	53	0.0	-81.41	391.46	11.75	-69.66
CCCC1CN(C(=O)[C@H]2C[C@]2(C(=O)[O-])C(C)C)CC[N@@H+]1CC1=CC=CC=C1	REAL300004574209	0	59	0.0	-85.32	428.35	13.86	-71.46
CCCC1CN(C(=O)[C@H]2C[C@]2(C(=O)[O-])C(C)C)CC[N@H+]1CC1=CC=CC=C1	REAL300004574209	1	59	0.0	-83.16	433.56	13.66	-69.50
CCCC1CN(C(=O)C2=CC(C(=O)[O-])=CC=C2C)CC[N@@H+]1CC1=CC=CC=C1	REAL300004574210	0	56	0.0	-66.78	424.34	12.86	-53.92
CCCC1CN(C(=O)C2=CC(C(=O)[O-])=CC=C2C)CC[N@H+]1CC1=CC=CC=C1	REAL300004574210	1	56	0.0	-65.55	422.89	12.82	-52.73
CCCC1CN(C(=O)C2CC(C)(C(=O)[O-])C2)CC[N@@H+]1CC1=CC=CC=C1	REAL300004574211	0	56	0.0	-83.36	410.98	12.21	-71.15
CCCC1CN(C(=O)C2CC(C)(C(=O)[O-])C2)CC[N@H+]1CC1=CC=CC=C1	REAL300004574211	1	56	0.0	-65.62	412.79	11.93	-53.69
CCCC1CN(C(=O)C2=C(C(=O)[O-])SC=C2)CC[N@@H+]1CC1=CC=CC=C1	REAL300004574212	0	50	0.0	-71.70	392.04	12.15	-59.55
CCCC1CN(C(=O)C2=C(C(=O)[O-])SC=C2)CC[N@H+]1CC1=CC=CC=C1	REAL300004574212	1	50	0.0	-78.08	388.22	12.38	-65.70
CCCC1CN(C(=O)C2=CC(C(=O)[O-])=NN2)CC[N@@H+]1CC1=CC=CC=C1	REAL300004574213	0	50	0.0	-83.68	380.40	9.23	-74.45
CCCC1CN(C(=O)C2=CC(C(=O)[O-])=NN2)CC[N@H+]1CC1=CC=CC=C1	REAL300004574213	1	50	0.0	-79.76	384.43	9.01	-70.75
CCCC1CN(C(=O)C2=CN=CC(C(=O)[O-])=C2C)CC[N@@H+]1CC1=CC=CC=C1	REAL300004574214	0	55	0.0	-74.81	409.07	11.09	-63.72
CCCC1CN(C(=O)C2=CN=CC(C(=O)[O-])=C2C)CC[N@H+]1CC1=CC=CC=C1	REAL300004574214	1	55	0.0	-75.49	408.01	11.12	-64.37
CCCC(C(=O)[O-])C(=O)N1CC[N@H+](CC2=CC=CC=C2)C(CCC)C1	REAL300004574215	0	55	0.0	-53.23	401.10	11.52	-41.71
CCCC(C(=O)[O-])C(=O)N1CC[N@@H+](CC2=CC=CC=C2)C(CCC)C1	REAL300004574215	1	55	0.0	-55.23	404.18	11.66	-43.57
CCCC1CN(C(=O)C2=CC=C(C(=O)[O-])C=C2C)CC[N@@H+]1CC1=CC=CC=C1	REAL300004574216	0	56	0.0	-73.93	422.80	12.81	-61.12
CCCC1CN(C(=O)C2=CC=C(C(=O)[O-])C=C2C)CC[N@H+]1CC1=CC=CC=C1	REAL300004574216	1	56	0.0	-77.33	418.17	13.12	-64.21
CCCC1CN(C(=O)C2CC3(CC(C(=O)[O-])C3)C2)CC[N@@H+]1CC1=CC=CC=C1	REAL300004574217	0	60	0.0	-79.30	440.27	13.63	-65.67
CCCC1CN(C(=O)C2CC3(CC(C(=O)[O-])C3)C2)CC[N@H+]1CC1=CC=CC=C1	REAL300004574217	1	60	0.0	-78.46	439.78	13.58	-64.88
CCCC1CN(C(=O)C2=CC(OC)=CC(C(=O)[O-])=N2)CC[N@@H+]1CC1=CC=CC=C1	REAL300004574218	0	56	0.0	-53.44	428.90	10.58	-42.86
CCCC1CN(C(=O)C2=CC(OC)=CC(C(=O)[O-])=N2)CC[N@H+]1CC1=CC=CC=C1	REAL300004574218	1	56	0.0	-57.24	425.02	10.85	-46.39
CCCC1CN(C(=O)C2=CC=C(C(=O)[O-])N2C)CC[N@@H+]1CC1=CC=CC=C1	REAL300004574219	0	54	0.0	-78.03	399.79	11.66	-66.37
CCCC1CN(C(=O)C2=CC=C(C(=O)[O-])N2C)CC[N@H+]1CC1=CC=CC=C1	REAL300004574219	1	54	0.0	-78.03	399.66	11.62	-66.41
CCCC1CN(C(=O)C2(C(=O)[O-])CC=CC2)CC[N@@H+]1CC1=CC=CC=C1	REAL300004574220	0	54	0.0	-57.76	393.12	11.58	-46.18
CCCC1CN(C(=O)C2(C(=O)[O-])CC=CC2)CC[N@H+]1CC1=CC=CC=C1	REAL300004574220	1	54	0.0	-56.84	393.09	11.54	-45.30
CCCC1CN(C(=O)C2=CC=C(CCC(=O)[O-])C=C2)CC[N@@H+]1CC1=CC=CC=C1	REAL300004574221	0	59	0.0	-77.57	441.53	13.96	-63.61
CCCC1CN(C(=O)C2=CC=C(CCC(=O)[O-])C=C2)CC[N@H+]1CC1=CC=CC=C1	REAL300004574221	1	59	0.0	-74.07	446.44	13.76	-60.31
CCCC1CN(C(=O)C2=C(C(=O)[O-])C(C)=NN2)CC[N@@H+]1CC1=CC=CC=C1	REAL300004574222	0	53	0.0	-75.27	398.79	10.36	-64.91
CCCC1CN(C(=O)C2=C(C(=O)[O-])C(C)=NN2)CC[N@H+]1CC1=CC=CC=C1	REAL300004574222	1	53	0.0	-60.70	406.46	9.21	-51.49
CCCC1CN(C(=O)C2=NNC(C)=C2C(=O)[O-])CC[N@@H+]1CC1=CC=CC=C1	REAL300004574222	1	53	0.0	-80.08	394.82	10.95	-69.13
CCCC1CN(C(=O)C2=NNC(C)=C2C(=O)[O-])CC[N@H+]1CC1=CC=CC=C1	REAL300004574222	1	53	0.0	-79.87	395.32	11.01	-68.86
CCCC1CN(C(=O)CC2(CC(=O)[O-])CC2)CC[N@@H+]1CC1=CC=CC=C1	REAL300004574223	0	56	0.0	-61.55	417.72	12.30	-49.25
CCCC1CN(C(=O)CC2(CC(=O)[O-])CC2)CC[N@H+]1CC1=CC=CC=C1	REAL300004574223	1	56	0.0	-68.54	415.26	12.31	-56.23
CCCC1CN(C(=O)C2=CSC(C(=O)[O-])=N2)CC[N@@H+]1CC1=CC=CC=C1	REAL300004574224	1	49	0.0	-53.07	390.57	10.19	-42.88
CCCC1CN(C(=O)C2=CSC(C(=O)[O-])=N2)CC[N@H+]1CC1=CC=CC=C1	REAL300004574224	1	49	0.0	-52.95	390.59	10.19	-42.76
CCCC1CN(C(=O)C(OC)C(=O)[O-])CC[N@@H+]1CC1=CC=CC=C1	REAL300004574225	0	50	0.0	-60.28	375.84	9.89	-50.39
CCCC1CN(C(=O)C(OC)C(=O)[O-])CC[N@H+]1CC1=CC=CC=C1	REAL300004574225	1	50	0.0	-57.99	374.43	9.88	-48.11
CCCC1CN(C(=O)[C@@]2(C)C[C@H]2C(=O)[O-])CC[N@@H+]1CC1=CC=CC=C1	REAL300004574226	0	53	0.0	-64.07	390.81	11.44	-52.63
CCCC1CN(C(=O)[C@@]2(C)C[C@H]2C(=O)[O-])CC[N@H+]1CC1=CC=CC=C1	REAL300004574226	1	53	0.0	-47.36	376.55	11.02	-36.34
CCCC1CN(C(=O)C2=C(C)SC(C(=O)[O-])=C2)CC[N@@H+]1CC1=CC=CC=C1	REAL300004574227	0	53	0.0	-65.76	407.60	12.24	-53.52
CCCC1CN(C(=O)C2=C(C)SC(C(=O)[O-])=C2)CC[N@H+]1CC1=CC=CC=C1	REAL300004574227	1	53	0.0	-66.77	417.75	12.11	-54.66
CCCC1CN(C(=O)C2=C(F)C=CC(C(=O)[O-])=C2C)CC[N@@H+]1CC1=CC=CC=C1	REAL300004574228	0	56	0.0	-69.58	424.46	13.01	-56.57
CCCC1CN(C(=O)C2=C(F)C=CC(C(=O)[O-])=C2C)CC[N@H+]1CC1=CC=CC=C1	REAL300004574228	1	56	0.0	-69.34	423.85	13.02	-56.32
CCCC1CN(C(=O)CCC2=CC=CN=C2C(=O)[O-])CC[N@@H+]1CC1=CC=CC=C1	REAL300004574229	0	58	0.0	-70.78	438.03	12.05	-58.73
CCCC1CN(C(=O)CCC2=CC=CN=C2C(=O)[O-])CC[N@H+]1CC1=CC=CC=C1	REAL300004574229	1	58	0.0	-69.11	437.33	12.06	-57.05
CCCC1CN(C(=O)C23CC(C(=O)[O-])(C2)CO3)CC[N@@H+]1CC1=CC=CC=C1	REAL300004574230	0	55	0.0	-72.00	402.18	10.47	-61.53
CCCC1CN(C(=O)C23CC(C(=O)[O-])(C2)CO3)CC[N@H+]1CC1=CC=CC=C1	REAL300004574230	1	55	0.0	-68.63	412.44	10.40	-58.23
CCCC1CN(C(=O)C(C)C(=O)[O-])CC[N@@H+]1CC1=CC=CC=C1	REAL300004574231	0	49	0.0	-73.00	365.36	11.00	-62.00
CCCC1CN(C(=O)C(C)C(=O)[O-])CC[N@H+]1CC1=CC=CC=C1	REAL300004574231	1	49	0.0	-78.18	358.36	11.18	-67.00
CCCC1CN(C(=O)/C=C/C2=CC=C(C(=O)[O-])C=C2)CC[N@@H+]1CC1=CC=CC=C1	REAL300004574232	0	57	0.0	-80.71	437.67	13.74	-66.97
CCCC1CN(C(=O)/C=C/C2=CC=C(C(=O)[O-])C=C2)CC[N@H+]1CC1=CC=CC=C1	REAL300004574232	1	57	0.0	-80.41	438.03	13.73	-66.68
CCCC1CN(C(=O)C2(C(=O)[O-])CC2C)CC[N@@H+]1CC1=CC=CC=C1	REAL300004574233	0	53	0.0	-59.54	387.66	11.60	-47.94
CCCC1CN(C(=O)C2(C(=O)[O-])CC2C)CC[N@H+]1CC1=CC=CC=C1	REAL300004574233	1	53	0.0	-59.32	387.91	11.45	-47.87
CCCC1CN(C(=O)C2(C(=O)[O-])CC3(CCC3)C2)CC[N@@H+]1CC1=CC=CC=C1	REAL300004574234	0	60	0.0	-54.58	425.30	12.95	-41.63
CCCC1CN(C(=O)C2(C(=O)[O-])CC3(CCC3)C2)CC[N@H+]1CC1=CC=CC=C1	REAL300004574234	1	60	0.0	-52.45	429.51	12.82	-39.63
CCCC1CN(C(=O)C2=C(C(=O)[O-])C=NN2C)CC[N@@H+]1CC1=CC=CC=C1	REAL300004574235	0	53	0.0	-62.90	410.78	9.86	-53.04
CCCC1CN(C(=O)C2=C(C(=O)[O-])C=NN2C)CC[N@H+]1CC1=CC=CC=C1	REAL300004574235	1	53	0.0	-63.03	410.82	9.86	-53.17
CCCC1CN(C(=O)C2=CC3=C(N2)C(C(=O)[O-])=CO3)CC[N@@H+]1CC1=CC=CC=C1	REAL300004574236	0	54	0.0	-69.80	412.97	11.14	-58.66
CCCC1CN(C(=O)C2=CC3=C(N2)C(C(=O)[O-])=CO3)CC[N@H+]1CC1=CC=CC=C1	REAL300004574236	1	54	0.0	-69.85	413.85	11.07	-58.78
CCCC1CN(C(=O)C2=CC=CC(C(=O)[O-])=C2C)CC[N@@H+]1CC1=CC=CC=C1	REAL300004574237	0	56	0.0	-76.30	417.51	12.70	-63.60
CCCC1CN(C(=O)C2=CC=CC(C(=O)[O-])=C2C)CC[N@H+]1CC1=CC=CC=C1	REAL300004574237	1	56	0.0	-80.52	413.13	12.98	-67.54
CCCC1CN(C(=O)C=CC2=CC=C(C(=O)[O-])N=C2)CC[N@@H+]1CC1=CC=CC=C1	REAL300004574238	0	56	0.0	-81.44	433.37	11.96	-69.48
CCCC1CN(C(=O)C=CC2=CC=C(C(=O)[O-])N=C2)CC[N@H+]1CC1=CC=CC=C1	REAL300004574238	1	56	0.0	-81.39	433.40	11.96	-69.43
C=C1CCC1(C(=O)[O-])C(=O)N1CC[N@H+](CC2=CC=CC=C2)C(CCC)C1	REAL300004574239	0	54	0.0	-55.06	389.45	11.52	-43.54
C=C1CCC1(C(=O)[O-])C(=O)N1CC[N@@H+](CC2=CC=CC=C2)C(CCC)C1	REAL300004574239	1	54	0.0	-61.89	396.35	11.85	-50.04
CCCC1CN(C(=O)C2=CC(C(=O)[O-])=CS2)CC[N@@H+]1CC1=CC=CC=C1	REAL300004574240	1	50	0.0	-82.49	390.96	11.45	-71.04
CCCC1CN(C(=O)C2=CC(C(=O)[O-])=CS2)CC[N@H+]1CC1=CC=CC=C1	REAL300004574240	1	50	0.0	-83.39	393.42	11.14	-72.25
CCCC1CN(C(=O)[C@@H]2[C@H]3CC[C@H](O3)[C@@H]2C(=O)[O-])CC[N@@H+]1CC1=CC=CC=C1	REAL300004574241	0	58	0.0	-59.39	420.32	10.98	-48.41
CCCC1CN(C(=O)[C@@H]2[C@H]3CC[C@H](O3)[C@@H]2C(=O)[O-])CC[N@H+]1CC1=CC=CC=C1	REAL300004574241	1	58	0.0	-70.41	423.92	10.70	-59.71
CCCC1CN(C(=O)[C@@]2(C(C)C)C[C@H]2C(=O)[O-])CC[N@@H+]1CC1=CC=CC=C1	REAL300004574242	0	59	0.0	-72.72	421.33	12.84	-59.88
CCCC1CN(C(=O)[C@@]2(C(C)C)C[C@H]2C(=O)[O-])CC[N@H+]1CC1=CC=CC=C1	REAL300004574242	1	59	0.0	-52.36	413.51	12.10	-40.26
CCCC1CN(C(=O)CC2=CC=C(C(=O)[O-])C=C2C)CC[N@@H+]1CC1=CC=CC=C1	REAL300004574243	0	59	0.0	-92.70	441.62	13.94	-78.76
CCCC1CN(C(=O)CC2=CC=C(C(=O)[O-])C=C2C)CC[N@H+]1CC1=CC=CC=C1	REAL300004574243	1	59	0.0	-93.09	441.11	13.94	-79.15
CCCC1CN(C(=O)CC2=CC(C(=O)[O-])=CS2)CC[N@@H+]1CC1=CC=CC=C1	REAL300004574244	0	53	0.0	-86.39	420.50	12.39	-74.00
CCCC1CN(C(=O)CC2=CC(C(=O)[O-])=CS2)CC[N@H+]1CC1=CC=CC=C1	REAL300004574244	1	53	0.0	-86.80	415.94	12.62	-74.18
CCCC1CN(C(=O)CC2=CC=C(C(=O)[O-])C(F)=C2)CC[N@@H+]1CC1=CC=CC=C1	REAL300004574245	0	56	0.0	-94.20	429.34	13.51	-80.69
CCCC1CN(C(=O)CC2=CC=C(C(=O)[O-])C(F)=C2)CC[N@H+]1CC1=CC=CC=C1	REAL300004574245	1	56	0.0	-94.17	428.94	13.50	-80.67
CCCC1CN(C(=O)[C@H]2[C@@H](C(=O)[O-])C2(C)C)CC[N@@H+]1CC1=CC=CC=C1	REAL300004574246	0	56	0.0	-64.67	400.39	12.13	-52.54
CCCC1CN(C(=O)[C@H]2[C@@H](C(=O)[O-])C2(C)C)CC[N@H+]1CC1=CC=CC=C1	REAL300004574246	1	56	0.0	-70.68	410.56	12.08	-58.60
CCCC1CN(C(=O)C23CCC(C(=O)[O-])(CC2)CC3)CC[N@@H+]1CC1=CC=CC=C1	REAL300004574247	0	63	0.0	-81.17	434.80	13.09	-68.08
CCCC1CN(C(=O)C23CCC(C(=O)[O-])(CC2)CC3)CC[N@H+]1CC1=CC=CC=C1	REAL300004574247	1	63	0.0	-81.32	434.80	13.09	-68.23
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CC(C)C(CNC(=O)C[N@@H+]1CCCC(C(=O)[O-])C1)C1=CC=CN=C1	REAL300004574433	0	51	0.0	-51.14	380.41	7.98	-43.16
CC(C)C(CNC(=O)C[N@H+]1CCCC(C(=O)[O-])C1)C1=CC=CN=C1	REAL300004574433	1	51	0.0	-52.42	382.55	8.87	-43.55
O=C([O-])C1CCC[N@H+](CC(=O)NCC2=C(F)C=CC=C2N2CCCC2)C1	REAL300004574629	0	52	0.0	-48.49	391.32	8.60	-39.89
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CCOC1=CC(C(=O)NC2(CCO)CC[NH+](C)CC2)=CC=C1OCC(=O)[O-]	REAL300004574685	0	55	0.0	-85.26	416.12	6.08	-79.18
C[NH+]1CCC(CCO)(NC(=O)CCC2=CC=C(C(=O)[O-])C=C2)CC1	REAL300004574686	0	50	0.0	-83.92	380.01	6.63	-77.29
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C[NH+]1CCC(CCO)(NC(=O)C=CC2=CC=C(C(=O)[O-])C=C2)CC1	REAL300004574688	0	48	0.0	-84.14	368.44	6.33	-77.81
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C[NH+]1CCC(CCO)(NC(=O)CCC2=CC=CC=C2C(=O)[O-])CC1	REAL300004574693	0	50	0.0	-80.48	371.81	6.38	-74.10
CC1=CC(C(=O)NC2(CCO)CC[NH+](C)CC2)=CC(C)=C1OCC(=O)[O-]	REAL300004574694	0	54	0.0	-82.98	409.06	6.97	-76.01
C[NH+]1CCC(CCO)(NC(=O)CC2=CC=CC(C(=O)[O-])=C2)CC1	REAL300004574695	0	47	0.0	-94.10	358.61	5.81	-88.29
C[NH+]1CCC(CCO)(NC(=O)C2CCCC(C(=O)[O-])C2)CC1	REAL300004574696	0	50	0.0	-90.96	351.11	5.11	-85.85
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C[NH+]1CCC(CCO)(NC(=O)C2=CC=C(C(=O)[O-])C=N2)CC1	REAL300004574698	0	43	0.0	-69.60	331.35	3.40	-66.20
C[NH+]1CCC(CCO)(NC(=O)CC(C)(C)CC(=O)[O-])CC1	REAL300004574699	0	49	0.0	-79.10	343.09	4.58	-74.52
C[NH+]1CCC(CCO)(NC(=O)C2=CC=C(C(=O)[O-])C=C2F)CC1	REAL300004574700	0	44	0.0	-81.56	338.46	5.22	-76.34
C[NH+]1CCC(CCO)(NC(=O)C2=CN=C(C(=O)[O-])C=N2)CC1	REAL300004574701	0	42	0.0	-72.08	327.03	1.52	-70.56
C[NH+]1CCC(CCO)(NC(=O)[C@H]2CC[C@H](C(=O)[O-])CC2)CC1	REAL300004574702	0	50	0.0	-78.64	358.64	5.29	-73.35
C[NH+]1CCC(CCO)(NC(=O)C2CCC(C(=O)[O-])CC2)CC1	REAL300004574703	0	50	0.0	-76.61	349.28	5.08	-71.53
C[NH+]1CCC(CCO)(NC(=O)CC2=CC=C(C(=O)[O-])C=C2)CC1	REAL300004574704	0	47	0.0	-92.73	358.60	5.82	-86.91
C[NH+]1CCC(CCO)(NC(=O)CN2C=C(C(=O)[O-])N=N2)CC1	REAL300004574705	0	43	0.0	-93.39	335.78	1.80	-91.59
CC1=NC(C(=O)NC2(CCO)CC[NH+](C)CC2)=CC=C1C(=O)[O-]	REAL300004574706	0	46	0.0	-69.51	347.86	3.92	-65.59
C[NH+]1CCC(CCO)(NC(=O)C2=CC(Br)=CC(C(=O)[O-])=C2)CC1	REAL300004574707	0	44	0.0	-84.12	355.22	5.74	-78.38
C[NH+]1CCC(CCO)(NC(=O)C2=CC=C(C(=O)[O-])C=C2)CC1	REAL300004574708	0	44	0.0	-80.68	333.96	5.14	-75.54
C[NH+]1CCC(CCO)(NC(=O)C2=CC=CC(CC(=O)[O-])=C2)CC1	REAL300004574709	0	47	0.0	-81.97	356.23	5.87	-76.10
C[NH+]1CCC(CCO)(NC(=O)C2=C(CC(=O)[O-])OC=C2)CC1	REAL300004574710	0	44	0.0	-86.50	336.40	4.05	-82.45
CC1=COC(CC(=O)[O-])=C1C(=O)NC1(CCO)CC[NH+](C)CC1	REAL300004574711	0	47	0.0	-76.22	362.72	4.66	-71.56
C[NH+]1CCC(CCO)(NC(=O)C2=CC(C(=O)[O-])=CC=N2)CC1	REAL300004574712	0	43	0.0	-78.64	331.56	3.42	-75.22
C[NH+]1CCC(CCO)(NC(=O)CC2CCC(C(=O)[O-])CC2)CC1	REAL300004574713	0	53	0.0	-86.27	378.74	6.07	-80.20
C[NH+]1CCC(CCO)(NC(=O)CC(C)(C)CC(=O)[O-])CC1	REAL300004574714	0	49	0.0	-79.10	343.09	4.58	-74.52
C[NH+]1CCC(CCO)(NC(=O)C2=CC=NC3=C(C(=O)[O-])C=NN32)CC1	REAL300004574715	0	46	0.0	-78.99	355.82	4.44	-74.55
C[NH+]1CCC(CCO)(NC(=O)C2=C(CC(=O)[O-])C3=CC=CC=C3N2)CC1	REAL300004574716	0	51	0.0	-92.51	386.09	5.85	-86.66
C[NH+]1CCC(CCO)(NC(=O)CC2CCCC3=CC=C(C(=O)[O-])C=C32)CC1	REAL300004574717	0	57	0.0	-71.98	413.50	7.99	-63.99
CC1=C(C(=O)NC2(CCO)CC[NH+](C)CC2)C=C(C(=O)[O-])O1	REAL300004574718	0	44	0.0	-70.84	337.18	4.27	-66.57
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C[NH+]1CCC(CCO)(NC(=O)C=CC2=CC(C(=O)[O-])=CO2)CC1	REAL300004574729	0	45	0.0	-80.74	352.99	4.59	-76.15
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CC1=CC=C(C(=O)NC2(CCO)CC[NH+](C)CC2)C=C1C(=O)[O-]	REAL300004574732	0	47	0.0	-91.50	350.36	5.73	-85.77
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CC1=C(C(=O)NC2(CCO)CC[NH+](C)CC2)OC(C(=O)[O-])=C1	REAL300004574739	0	44	0.0	-66.41	338.28	4.19	-62.22
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COC1=CC(C(=O)[O-])=NC(C(=O)NC2(CCO)CC[NH+](C)CC2)=C1	REAL300004574752	0	47	0.0	-62.15	361.90	2.70	-59.45
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CC(C)C[N@H+]1CCCC(C(=O)NC(CC2=CC=NC=C2)C(=O)[O-])C1	REAL300004581016	1	51	0.0	-58.46	384.83	9.03	-49.43
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CC[N@@H+]1CCC2CCC(C1)N2C(=O)C1=CC=CC(C(=O)[O-])=C1	REAL300004581135	0	44	0.0	-84.45	315.07	9.58	-74.87
CC[N@H+]1CCC2CCC(C1)N2C(=O)C1=CC=CC(C(=O)[O-])=C1	REAL300004581135	1	44	0.0	-68.39	323.73	9.75	-58.64
CC[N@@H+]1CCC2CCC(C1)N2C(=O)C1=CC=C(C(=O)[O-])S1	REAL300004581136	0	41	0.0	-69.08	308.68	8.63	-60.45
CC[N@H+]1CCC2CCC(C1)N2C(=O)C1=CC=C(C(=O)[O-])S1	REAL300004581136	1	41	0.0	-65.97	311.40	8.69	-57.28
CC[N@@H+]1CCC2CCC(C1)N2C(=O)C1=CC=CC(C(=O)[O-])=N1	REAL300004581137	0	43	0.0	-58.30	316.19	9.08	-49.22
CC[N@H+]1CCC2CCC(C1)N2C(=O)C1=CC=CC(C(=O)[O-])=N1	REAL300004581137	1	43	0.0	-58.29	316.23	9.08	-49.21
CCOC1=CC(C(=O)N2C3CCC2C[N@H+](CC)CC3)=CC=C1OCC(=O)[O-]	REAL300004581138	0	55	0.0	-75.72	405.30	10.79	-64.93
CCOC1=CC(C(=O)N2C3CCC2C[N@@H+](CC)CC3)=CC=C1OCC(=O)[O-]	REAL300004581138	1	55	0.0	-71.72	405.70	10.72	-61.00
CC[N@@H+]1CCC2CCC(C1)N2C(=O)CCC1=CC=C(C(=O)[O-])C=C1	REAL300004581139	0	50	0.0	-76.15	369.38	11.62	-64.53
CC[N@H+]1CCC2CCC(C1)N2C(=O)CCC1=CC=C(C(=O)[O-])C=C1	REAL300004581139	1	50	0.0	-76.06	369.51	11.63	-64.43
CC[N@@H+]1CCC2CCC(C1)N2C(=O)C1=CC=NC(C(=O)[O-])=C1	REAL300004581140	0	43	0.0	-65.78	310.95	7.83	-57.95
CC[N@H+]1CCC2CCC(C1)N2C(=O)C1=CC=NC(C(=O)[O-])=C1	REAL300004581140	1	43	0.0	-81.42	313.09	7.79	-73.63
CC[N@@H+]1CCC2CCC(C1)N2C(=O)C=CC1=CC=C(C(=O)[O-])C=C1	REAL300004581141	0	48	0.0	-73.44	358.08	11.24	-62.20
CC[N@H+]1CCC2CCC(C1)N2C(=O)C=CC1=CC=C(C(=O)[O-])C=C1	REAL300004581141	1	48	0.0	-75.73	358.47	11.33	-64.40
CC[N@@H+]1CCC2CCC(C1)N2C(=O)CNS(=O)(=O)C1=CC=C(C(=O)[O-])C=C1	REAL300004581142	0	52	0.0	-75.60	402.05	6.49	-69.11
CC[N@H+]1CCC2CCC(C1)N2C(=O)CNS(=O)(=O)C1=CC=C(C(=O)[O-])C=C1	REAL300004581142	1	52	0.0	-73.34	402.70	6.43	-66.91
CC[N@@H+]1CCC2CCC(C1)N2C(=O)C1=CC(C(=O)[O-])=CC([N+](=O)[O-])=C1	REAL300004581143	0	46	0.0	-67.48	351.36	10.48	-57.00
CC[N@H+]1CCC2CCC(C1)N2C(=O)C1=CC(C(=O)[O-])=CC([N+](=O)[O-])=C1	REAL300004581143	1	46	0.0	-50.81	343.38	10.16	-40.65
CC[N@@H+]1CCC2CCC(C1)N2C(=O)C1=CC(C(=O)[O-])=CC([N+](=O)[O-])=C1	REAL300004581144	0	46	0.0	-67.48	351.36	10.48	-57.00
CC[N@H+]1CCC2CCC(C1)N2C(=O)C1=CC(C(=O)[O-])=CC([N+](=O)[O-])=C1	REAL300004581144	1	46	0.0	-50.81	343.38	10.16	-40.65
CC[N@@H+]1CCC2CCC(C1)N2C(=O)C1=CC=C(N2N=CC(C(=O)[O-])=C2C)C=C1	REAL300004581145	0	54	0.0	-78.33	392.44	11.10	-67.23
CC[N@H+]1CCC2CCC(C1)N2C(=O)C1=CC=C(N2N=CC(C(=O)[O-])=C2C)C=C1	REAL300004581145	1	54	0.0	-78.05	391.80	11.17	-66.88
CC[N@@H+]1CCC2CCC(C1)N2C(=O)CCC1=CC=CC=C1C(=O)[O-]	REAL300004581146	0	50	0.0	-60.35	360.75	11.36	-48.99
CC[N@H+]1CCC2CCC(C1)N2C(=O)CCC1=CC=CC=C1C(=O)[O-]	REAL300004581146	1	50	0.0	-55.20	362.05	11.26	-43.94
CC[N@@H+]1CCC2CCC(C1)N2C(=O)C1=CC(C)=C(OCC(=O)[O-])C(C)=C1	REAL300004581147	0	54	0.0	-72.36	398.43	11.65	-60.71
CC[N@H+]1CCC2CCC(C1)N2C(=O)C1=CC(C)=C(OCC(=O)[O-])C(C)=C1	REAL300004581147	1	54	0.0	-76.57	386.96	11.28	-65.29
CC[N@@H+]1CCC2CCC(C1)N2C(=O)CC1=CC=CC(C(=O)[O-])=C1	REAL300004581148	0	47	0.0	-75.58	348.14	10.81	-64.77
CC[N@H+]1CCC2CCC(C1)N2C(=O)CC1=CC=CC(C(=O)[O-])=C1	REAL300004581148	1	47	0.0	-75.62	348.12	10.83	-64.79
CC[N@@H+]1CCC2CCC(C1)N2C(=O)C1CCCC(C(=O)[O-])C1	REAL300004581149	0	50	0.0	-73.13	348.01	10.18	-62.95
CC[N@H+]1CCC2CCC(C1)N2C(=O)C1CCCC(C(=O)[O-])C1	REAL300004581149	1	50	0.0	-72.63	349.50	10.08	-62.55
CC[N@@H+]1CCC2CCC(C1)N2C(=O)C1=CC=C(C(=O)[O-])N=C1	REAL300004581150	0	43	0.0	-73.74	310.89	7.71	-66.03
CC[N@H+]1CCC2CCC(C1)N2C(=O)C1=CC=C(C(=O)[O-])N=C1	REAL300004581150	1	43	0.0	-71.41	312.24	7.62	-63.79
CC[N@@H+]1CCC2CCC(C1)N2C(=O)C1=CC=C(C(=O)[O-])C=N1	REAL300004581151	0	43	0.0	-63.09	315.49	9.13	-53.96
CC[N@H+]1CCC2CCC(C1)N2C(=O)C1=CC=C(C(=O)[O-])C=N1	REAL300004581151	1	43	0.0	-63.15	315.55	9.10	-54.05
CC[N@@H+]1CCC2CCC(C1)N2C(=O)C1=CC=C(C(=O)[O-])C=C1F	REAL300004581152	0	44	0.0	-68.01	329.01	9.90	-58.11
CC[N@H+]1CCC2CCC(C1)N2C(=O)C1=CC=C(C(=O)[O-])C=C1F	REAL300004581152	1	44	0.0	-63.88	329.58	9.80	-54.08
CC[N@@H+]1CCC2CCC(C1)N2C(=O)C1=CN=C(C(=O)[O-])C=N1	REAL300004581153	0	42	0.0	-62.37	313.04	7.04	-55.33
CC[N@H+]1CCC2CCC(C1)N2C(=O)C1=CN=C(C(=O)[O-])C=N1	REAL300004581153	1	42	0.0	-66.17	311.09	7.25	-58.92
CC[N@@H+]1CCC2CCC(C1)N2C(=O)[C@H]1CC[C@H](C(=O)[O-])CC1	REAL300004581154	0	50	0.0	-69.40	347.28	10.08	-59.32
CC[N@H+]1CCC2CCC(C1)N2C(=O)[C@H]1CC[C@H](C(=O)[O-])CC1	REAL300004581154	1	50	0.0	-68.72	349.22	10.06	-58.66
CC[N@@H+]1CCC2CCC(C1)N2C(=O)C1CCC(C(=O)[O-])CC1	REAL300004581155	0	50	0.0	-73.21	350.96	10.15	-63.06
CC[N@H+]1CCC2CCC(C1)N2C(=O)C1CCC(C(=O)[O-])CC1	REAL300004581155	1	50	0.0	-79.59	337.57	10.10	-69.49
CC[N@@H+]1CCC2CCC(C1)N2C(=O)CC1=CC=C(C(=O)[O-])C=C1	REAL300004581156	0	47	0.0	-81.31	348.62	10.74	-70.57
CC[N@H+]1CCC2CCC(C1)N2C(=O)CC1=CC=C(C(=O)[O-])C=C1	REAL300004581156	1	47	0.0	-81.72	349.54	10.72	-71.00
CC[N@@H+]1CCC2CCC(C1)N2C(=O)CN1C=C(C(=O)[O-])N=N1	REAL300004581157	0	43	0.0	-80.27	325.73	6.69	-73.58
CC[N@H+]1CCC2CCC(C1)N2C(=O)CN1C=C(C(=O)[O-])N=N1	REAL300004581157	1	43	0.0	-82.33	326.67	6.68	-75.65
CC[N@@H+]1CCC2CCC(C1)N2C(=O)C1=CC=C(C(=O)[O-])C(C)=N1	REAL300004581158	0	46	0.0	-63.55	331.70	9.59	-53.96
CC[N@H+]1CCC2CCC(C1)N2C(=O)C1=CC=C(C(=O)[O-])C(C)=N1	REAL300004581158	1	46	0.0	-59.66	333.51	9.39	-50.27
CC[N@@H+]1CCC2CCC(C1)N2C(=O)C1=CC(Br)=CC(C(=O)[O-])=C1	REAL300004581159	0	44	0.0	-77.37	336.35	10.17	-67.20
CC[N@H+]1CCC2CCC(C1)N2C(=O)C1=CC(Br)=CC(C(=O)[O-])=C1	REAL300004581159	1	44	0.0	-74.96	336.48	10.08	-64.88
CC[N@@H+]1CCC2CCC(C1)N2C(=O)C1=CC=C(C(=O)[O-])C=C1	REAL300004581160	0	44	0.0	-74.03	316.91	9.55	-64.48
CC[N@H+]1CCC2CCC(C1)N2C(=O)C1=CC=C(C(=O)[O-])C=C1	REAL300004581160	1	44	0.0	-70.49	323.39	9.83	-60.66
CC[N@@H+]1CCC2CCC(C1)N2C(=O)C1=CC=CC(CC(=O)[O-])=C1	REAL300004581161	0	47	0.0	-79.40	336.34	10.33	-69.07
CC[N@H+]1CCC2CCC(C1)N2C(=O)C1=CC=CC(CC(=O)[O-])=C1	REAL300004581161	1	47	0.0	-69.30	344.43	10.49	-58.81
CC[N@@H+]1CCC2CCC(C1)N2C(=O)C1=C(CC(=O)[O-])OC=C1	REAL300004581162	0	44	0.0	-72.89	317.25	8.63	-64.26
CC[N@H+]1CCC2CCC(C1)N2C(=O)C1=C(CC(=O)[O-])OC=C1	REAL300004581162	1	44	0.0	-66.56	317.86	8.56	-58.00
CC[N@@H+]1CCC2CCC(C1)N2C(=O)C1=C(CC(=O)[O-])OC=C1C	REAL300004581163	0	47	0.0	-77.84	350.08	9.54	-68.30
CC[N@H+]1CCC2CCC(C1)N2C(=O)C1=C(CC(=O)[O-])OC=C1C	REAL300004581163	1	47	0.0	-74.27	352.04	9.52	-64.75
CC[N@@H+]1CCC2CCC(C1)N2C(=O)C1=CC(C(=O)[O-])=CC=N1	REAL300004581164	0	43	0.0	-66.19	317.50	8.91	-57.28
CC[N@H+]1CCC2CCC(C1)N2C(=O)C1=CC(C(=O)[O-])=CC=N1	REAL300004581164	1	43	0.0	-66.28	317.45	8.93	-57.35
CC[N@@H+]1CCC2CCC(C1)N2C(=O)CC1CCC(C(=O)[O-])CC1	REAL300004581165	0	53	0.0	-70.68	359.85	10.81	-59.87
CC[N@H+]1CCC2CCC(C1)N2C(=O)CC1CCC(C(=O)[O-])CC1	REAL300004581165	1	53	0.0	-74.36	368.67	11.01	-63.35
CC[N@@H+]1CCC2CCC(C1)N2C(=O)C1=CC=NC2=C(C(=O)[O-])C=NN21	REAL300004581166	0	46	0.0	-76.38	353.46	8.79	-67.59
CC[N@H+]1CCC2CCC(C1)N2C(=O)C1=CC=NC2=C(C(=O)[O-])C=NN21	REAL300004581166	1	46	0.0	-75.97	352.23	8.80	-67.17
CC[N@@H+]1CCC2CCC(C1)N2C(=O)C1=C(CC(=O)[O-])C2=CC=CC=C2N1	REAL300004581167	0	51	0.0	-77.34	367.47	11.23	-66.11
CC[N@H+]1CCC2CCC(C1)N2C(=O)C1=C(CC(=O)[O-])C2=CC=CC=C2N1	REAL300004581167	1	51	0.0	-76.15	379.88	10.43	-65.72
CC[N@@H+]1CCC2CCC(C1)N2C(=O)CC1CCCC2=CC=C(C(=O)[O-])C=C21	REAL300004581168	0	57	0.0	-65.90	403.11	13.02	-52.88
CC[N@H+]1CCC2CCC(C1)N2C(=O)CC1CCCC2=CC=C(C(=O)[O-])C=C21	REAL300004581168	1	57	0.0	-65.73	402.73	13.05	-52.68
CC[N@@H+]1CCC2CCC(C1)N2C(=O)C1=C(C)OC(C(=O)[O-])=C1	REAL300004581169	0	44	0.0	-57.40	319.54	8.76	-48.64
CC[N@H+]1CCC2CCC(C1)N2C(=O)C1=C(C)OC(C(=O)[O-])=C1	REAL300004581169	1	44	0.0	-65.66	317.57	8.84	-56.82
CC[N@@H+]1CCC2CCC(C1)N2C(=O)C1=CC(C)=C(C(=O)[O-])O1	REAL300004581170	0	44	0.0	-62.17	323.31	9.12	-53.05
CC[N@H+]1CCC2CCC(C1)N2C(=O)C1=CC(C)=C(C(=O)[O-])O1	REAL300004581170	1	44	0.0	-62.19	323.27	9.11	-53.08
CC[N@@H+]1CCC2CCC(C1)N2C(=O)CN1C=C(C(=O)[O-])C=N1	REAL300004581171	0	44	0.0	-76.84	330.66	8.18	-68.66
CC[N@H+]1CCC2CCC(C1)N2C(=O)CN1C=C(C(=O)[O-])C=N1	REAL300004581171	1	44	0.0	-77.69	331.59	8.15	-69.54
CC[N@@H+]1CCC2CCC(C1)N2C(=O)C1=CC=C(C=CC(=O)[O-])O1	REAL300004581172	0	45	0.0	-62.16	342.05	9.67	-52.49
CC[N@H+]1CCC2CCC(C1)N2C(=O)C1=CC=C(C=CC(=O)[O-])O1	REAL300004581172	1	45	0.0	-61.67	340.62	9.70	-51.97
CC[N@@H+]1CCC2CCC(C1)N2C(=O)C1=CC=C(OCC(=O)[O-])C=C1	REAL300004581173	0	48	0.0	-71.63	346.18	9.78	-61.85
CC[N@H+]1CCC2CCC(C1)N2C(=O)C1=CC=C(OCC(=O)[O-])C=C1	REAL300004581173	1	48	0.0	-69.96	354.39	10.13	-59.83
CC[N@@H+]1CCC2CCC(C1)N2C(=O)CCSCC(=O)[O-]	REAL300004581174	0	44	0.0	-68.67	333.15	9.33	-59.34
CC[N@H+]1CCC2CCC(C1)N2C(=O)CCSCC(=O)[O-]	REAL300004581174	1	44	0.0	-66.65	334.70	9.23	-57.42
CC[N@@H+]1CCC2CCC(C1)N2C(=O)C1=CC=C(C(=O)[O-])C=N1	REAL300004581175	0	43	0.0	-63.09	315.49	9.13	-53.96
CC[N@H+]1CCC2CCC(C1)N2C(=O)C1=CC=C(C(=O)[O-])C=N1	REAL300004581175	1	43	0.0	-63.15	315.55	9.10	-54.05
CC[N@@H+]1CCC2CCC(C1)N2C(=O)C1=CC(C(=O)[O-])=NN1C	REAL300004581176	0	44	0.0	-67.69	319.30	7.29	-60.40
CC[N@H+]1CCC2CCC(C1)N2C(=O)C1=CC(C(=O)[O-])=NN1C	REAL300004581176	1	44	0.0	-67.54	318.64	7.33	-60.21
CC[N@@H+]1CCC2CCC(C1)N2C(=O)[C@H]1C[C@@H](C)[C@H](C(=O)[O-])O1	REAL300004581177	0	48	0.0	-75.14	342.26	9.42	-65.72
CC[N@H+]1CCC2CCC(C1)N2C(=O)[C@H]1C[C@@H](C)[C@H](C(=O)[O-])O1	REAL300004581177	1	48	0.0	-75.78	342.99	9.56	-66.22
CC[N@@H+]1CCC2CCC(C1)N2C(=O)C1=CC=C(CC(=O)[O-])C=C1	REAL300004581178	0	47	0.0	-70.29	339.05	10.32	-59.97
CC[N@H+]1CCC2CCC(C1)N2C(=O)C1=CC=C(CC(=O)[O-])C=C1	REAL300004581178	1	47	0.0	-70.12	345.54	10.61	-59.51
CC[N@@H+]1CCC2CCC(C1)N2C(=O)C1=CC=C(C=CC(=O)[O-])C=C1	REAL300004581179	0	48	0.0	-75.06	348.97	10.84	-64.22
CC[N@H+]1CCC2CCC(C1)N2C(=O)C1=CC=C(C=CC(=O)[O-])C=C1	REAL300004581179	1	48	0.0	-73.53	355.30	11.09	-62.44
CC[N@@H+]1CCC2CCC(C1)N2C(=O)C=CC1=CC(C(=O)[O-])=CO1	REAL300004581180	0	45	0.0	-72.32	342.43	9.57	-62.75
CC[N@H+]1CCC2CCC(C1)N2C(=O)C=CC1=CC(C(=O)[O-])=CO1	REAL300004581180	1	45	0.0	-72.33	342.33	9.57	-62.76
CC[N@@H+]1CCC2CCC(C1)N2C(=O)COCC1=C(C(=O)[O-])N=CO1	REAL300004581181	0	47	0.0	-76.75	356.20	5.91	-70.84
CC[N@H+]1CCC2CCC(C1)N2C(=O)COCC1=C(C(=O)[O-])N=CO1	REAL300004581181	1	47	0.0	-83.50	356.22	5.91	-77.59
CC[N@@H+]1CCC2CCC(C1)N2C(=O)C=CC1=CC=C(C(=O)[O-])O1	REAL300004581182	0	45	0.0	-64.76	343.96	9.87	-54.89
CC[N@H+]1CCC2CCC(C1)N2C(=O)C=CC1=CC=C(C(=O)[O-])O1	REAL300004581182	1	45	0.0	-67.89	344.07	9.93	-57.96
CC[N@@H+]1CCC2CCC(C1)N2C(=O)C1=CC=C(C)C(C(=O)[O-])=C1	REAL300004581183	0	47	0.0	-84.07	329.82	10.07	-74.00
CC[N@H+]1CCC2CCC(C1)N2C(=O)C1=CC=C(C)C(C(=O)[O-])=C1	REAL300004581183	1	47	0.0	-85.92	335.37	10.14	-75.78
CC[N@@H+]1CCC2CCC(C1)N2C(=O)C1=CN=CC(C(=O)[O-])=C1	REAL300004581184	0	43	0.0	-75.90	309.42	7.67	-68.23
CC[N@H+]1CCC2CCC(C1)N2C(=O)C1=CN=CC(C(=O)[O-])=C1	REAL300004581184	1	43	0.0	-63.59	318.13	8.04	-55.55
CC[N@@H+]1CCC2CCC(C1)N2C(=O)C1=CC(C(=O)[O-])=CN=C1C	REAL300004581185	0	46	0.0	-64.16	337.90	8.53	-55.63
CC[N@H+]1CCC2CCC(C1)N2C(=O)C1=CC(C(=O)[O-])=CN=C1C	REAL300004581185	1	46	0.0	-65.28	337.09	8.60	-56.68
CC[N@@H+]1CCC2CCC(C1)N2C(=O)CN1C=CC(C(=O)[O-])=N1	REAL300004581186	0	44	0.0	-93.38	329.54	8.27	-85.11
CC[N@H+]1CCC2CCC(C1)N2C(=O)CN1C=CC(C(=O)[O-])=N1	REAL300004581186	1	44	0.0	-87.12	329.52	8.30	-78.82
CC[N@@H+]1CCC2CCC(C1)N2C(=O)CCCN1C=CC(C(=O)[O-])=N1	REAL300004581187	0	50	0.0	-92.59	373.00	9.67	-82.92
CC[N@H+]1CCC2CCC(C1)N2C(=O)CCCN1C=CC(C(=O)[O-])=N1	REAL300004581187	1	50	0.0	-91.22	374.57	9.58	-81.64
CC[N@@H+]1CCC2CCC(C1)N2C(=O)[C@H]1CC[C@@H](CCC(=O)[O-])O1	REAL300004581188	0	51	0.0	-80.01	364.29	9.87	-70.14
CC[N@H+]1CCC2CCC(C1)N2C(=O)[C@H]1CC[C@@H](CCC(=O)[O-])O1	REAL300004581188	1	51	0.0	-75.30	363.47	9.87	-65.43
CC[N@@H+]1CCC2CCC(C1)N2C(=O)CC[C@@H]1C[C@H](C(=O)[O-])CO1	REAL300004581189	0	51	0.0	-72.19	365.59	8.96	-63.23
CC[N@H+]1CCC2CCC(C1)N2C(=O)CC[C@@H]1C[C@H](C(=O)[O-])CO1	REAL300004581189	1	51	0.0	-69.25	366.00	8.95	-60.30
CC[N@@H+]1CCC2CCC(C1)N2C(=O)C1=C(C)C=C(C(=O)[O-])O1	REAL300004581190	0	44	0.0	-59.75	326.78	9.15	-50.60
CC[N@H+]1CCC2CCC(C1)N2C(=O)C1=C(C)C=C(C(=O)[O-])O1	REAL300004581190	1	44	0.0	-59.04	325.32	9.17	-49.87
CC[N@@H+]1CCC2CCC(C1)N2C(=O)[C@@H]1C2C=CC(CC2)[C@@H]1C(=O)[O-]	REAL300004581191	0	52	0.0	-73.43	347.46	11.36	-62.07
CC[N@H+]1CCC2CCC(C1)N2C(=O)[C@@H]1C2C=CC(CC2)[C@@H]1C(=O)[O-]	REAL300004581191	1	52	0.0	-73.82	347.25	11.29	-62.53
CC[N@@H+]1CCC2CCC(C1)N2C(=O)[C@H]1CCCC[C@H]1C(=O)[O-]	REAL300004581192	0	50	0.0	-55.85	331.24	10.47	-45.38
CC[N@H+]1CCC2CCC(C1)N2C(=O)[C@H]1CCCC[C@H]1C(=O)[O-]	REAL300004581192	1	50	0.0	-49.99	331.63	10.53	-39.46
CC[N@@H+]1CCC2CCC(C1)N2C(=O)CN1CCCC(C(=O)[O-])C1	REAL300004581193	1	52	0.0	-68.16	363.97	8.08	-60.08
CC[N@H+]1CCC2CCC(C1)N2C(=O)CN1CCCC(C(=O)[O-])C1	REAL300004581193	1	52	0.0	-68.09	363.87	8.10	-59.99
CC[N@@H+]1CCC2CCC(C1)N2C(=O)C1=C(CC(=O)[O-])C2=CC=CC=C2N1	REAL300004581194	0	51	0.0	-77.34	367.47	11.23	-66.11
CC[N@H+]1CCC2CCC(C1)N2C(=O)C1=C(CC(=O)[O-])C2=CC=CC=C2N1	REAL300004581194	1	51	0.0	-76.15	379.88	10.43	-65.72
CC[N@@H+]1CCC2CCC(C1)N2C(=O)CN1C=C(C(=O)[O-])C2=CC=CC=C21	REAL300004581195	0	51	0.0	-85.20	382.05	12.16	-73.04
CC[N@H+]1CCC2CCC(C1)N2C(=O)CN1C=C(C(=O)[O-])C2=CC=CC=C21	REAL300004581195	1	51	0.0	-94.19	382.88	12.14	-82.05
CC[N@@H+]1CCC2CCC(C1)N2C(=O)C1CC2(CC2C(=O)[O-])C1	REAL300004581196	0	48	0.0	-64.52	342.73	10.39	-54.13
CC[N@H+]1CCC2CCC(C1)N2C(=O)C1CC2(CC2C(=O)[O-])C1	REAL300004581196	1	48	0.0	-60.86	338.05	10.21	-50.65
CC[N@@H+]1CCC2CCC(C1)N2C(=O)[C@H]1C[C@]1(C(=O)[O-])C(C)C	REAL300004581197	0	50	0.0	-70.33	353.39	10.14	-60.19
CC[N@H+]1CCC2CCC(C1)N2C(=O)[C@H]1C[C@]1(C(=O)[O-])C(C)C	REAL300004581197	1	50	0.0	-73.54	350.65	11.08	-62.46
CC[N@@H+]1CCC2CCC(C1)N2C(=O)C1=CC(C(=O)[O-])=CC=C1C	REAL300004581198	0	47	0.0	-68.90	342.35	10.38	-58.52
CC[N@H+]1CCC2CCC(C1)N2C(=O)C1=CC(C(=O)[O-])=CC=C1C	REAL300004581198	1	47	0.0	-70.63	340.90	10.47	-60.16
CC[N@@H+]1CCC2CCC(C1)N2C(=O)C1=CN=CC(C(=O)[O-])=C1C	REAL300004581199	0	46	0.0	-66.07	330.62	8.53	-57.54
CC[N@H+]1CCC2CCC(C1)N2C(=O)C1=CN=CC(C(=O)[O-])=C1C	REAL300004581199	1	46	0.0	-66.86	331.48	8.50	-58.36
CC[N@@H+]1CCC2CCC(C1)N2C(=O)C1=CC=C(C(=O)[O-])C=C1C	REAL300004581200	0	47	0.0	-71.41	340.51	10.46	-60.95
CC[N@H+]1CCC2CCC(C1)N2C(=O)C1=CC=C(C(=O)[O-])C=C1C	REAL300004581200	1	47	0.0	-71.38	341.60	10.43	-60.95
CC[N@@H+]1CCC2CCC(C1)N2C(=O)C1=CC=C(C(=O)[O-])C=C1Cl	REAL300004581201	0	44	0.0	-66.76	337.72	10.32	-56.44
CC[N@H+]1CCC2CCC(C1)N2C(=O)C1=CC=C(C(=O)[O-])C=C1Cl	REAL300004581201	1	44	0.0	-63.53	338.19	10.21	-53.32
CC[N@@H+]1CCC2CCC(C1)N2C(=O)C1CC2(CC(C(=O)[O-])C2)C1	REAL300004581202	0	51	0.0	-71.28	357.33	10.75	-60.53
CC[N@H+]1CCC2CCC(C1)N2C(=O)C1CC2(CC(C(=O)[O-])C2)C1	REAL300004581202	1	51	0.0	-73.49	363.04	10.91	-62.58
CC[N@@H+]1CCC2CCC(C1)N2C(=O)C1=CC(OC)=CC(C(=O)[O-])=N1	REAL300004581203	0	47	0.0	-54.60	349.03	8.15	-46.45
CC[N@H+]1CCC2CCC(C1)N2C(=O)C1=CC(OC)=CC(C(=O)[O-])=N1	REAL300004581203	1	47	0.0	-56.54	345.82	8.40	-48.14
CC[N@@H+]1CCC2CCC(C1)N2C(=O)C1=CC=C(C(=O)[O-])N1C	REAL300004581204	0	45	0.0	-72.66	316.94	8.88	-63.78
CC[N@H+]1CCC2CCC(C1)N2C(=O)C1=CC=C(C(=O)[O-])N1C	REAL300004581204	1	45	0.0	-69.74	318.39	8.82	-60.92
CC[N@@H+]1CCC2CCC(C1)N2C(=O)C1=CC=C(CCC(=O)[O-])C=C1	REAL300004581205	0	50	0.0	-72.78	360.45	11.12	-61.66
CC[N@H+]1CCC2CCC(C1)N2C(=O)C1=CC=C(CCC(=O)[O-])C=C1	REAL300004581205	1	50	0.0	-69.92	366.94	11.42	-58.50
CC[N@@H+]1CCC2CCC(C1)N2C(=O)C1CC2(C1)C(C(=O)[O-])C2(F)F	REAL300004581206	0	48	0.0	-77.88	348.35	10.24	-67.64
CC[N@H+]1CCC2CCC(C1)N2C(=O)C1CC2(C1)C(C(=O)[O-])C2(F)F	REAL300004581206	1	48	0.0	-64.59	358.52	10.51	-54.08
CC[N@@H+]1CCC2CCC(C1)N2C(=O)C1=CSC(C(=O)[O-])=N1	REAL300004581207	0	40	0.0	-57.18	308.03	7.94	-49.24
CC[N@H+]1CCC2CCC(C1)N2C(=O)C1=CSC(C(=O)[O-])=N1	REAL300004581207	1	40	0.0	-53.99	309.99	7.74	-46.25
CC[N@@H+]1CCC2CCC(C1)N2C(=O)C1=C(C)SC(C(=O)[O-])=C1	REAL300004581208	0	44	0.0	-63.22	334.09	9.68	-53.54
CC[N@H+]1CCC2CCC(C1)N2C(=O)C1=C(C)SC(C(=O)[O-])=C1	REAL300004581208	1	44	0.0	-67.38	334.04	9.69	-57.69
CC[N@@H+]1CCC2CCC(C1)N2C(=O)C1=CC2=C(SC(C(=O)[O-])=C2)S1	REAL300004581209	0	44	0.0	-73.91	347.30	10.06	-63.85
CC[N@H+]1CCC2CCC(C1)N2C(=O)C1=CC2=C(SC(C(=O)[O-])=C2)S1	REAL300004581209	1	44	0.0	-74.84	344.77	10.01	-64.83
CC[N@@H+]1CCC2CCC(C1)N2C(=O)C1=CC(OC)=CC(C(=O)[O-])=C1Cl	REAL300004581210	0	48	0.0	-67.65	362.90	9.48	-58.17
CC[N@H+]1CCC2CCC(C1)N2C(=O)C1=CC(OC)=CC(C(=O)[O-])=C1Cl	REAL300004581210	1	48	0.0	-63.69	363.39	9.40	-54.29
CC[N@@H+]1CCC2CCC(C1)N2C(=O)C1=CC2=C(C(=O)[O-])C=CC=C2S1	REAL300004581211	0	47	0.0	-79.92	353.47	10.77	-69.15
CC[N@H+]1CCC2CCC(C1)N2C(=O)C1=CC2=C(C(=O)[O-])C=CC=C2S1	REAL300004581211	1	47	0.0	-82.19	349.73	10.62	-71.57
CC[N@@H+]1CCC2CCC(C1)N2C(=O)CCC1=CC=CN=C1C(=O)[O-]	REAL300004581212	0	49	0.0	-59.59	357.84	9.54	-50.05
CC[N@H+]1CCC2CCC(C1)N2C(=O)CCC1=CC=CN=C1C(=O)[O-]	REAL300004581212	1	49	0.0	-77.63	358.60	9.50	-68.13
CC[N@@H+]1CCC2CCC(C1)N2C(=O)/C=C/C1=CC=C(C(=O)[O-])C=C1	REAL300004581213	0	48	0.0	-72.99	359.39	11.25	-61.74
CC[N@H+]1CCC2CCC(C1)N2C(=O)/C=C/C1=CC=C(C(=O)[O-])C=C1	REAL300004581213	1	48	0.0	-73.32	359.56	11.20	-62.12
CC[N@@H+]1CCC2CCC(C1)N2C(=O)C1=CC2=C(N1)C(C(=O)[O-])=CS2	REAL300004581214	0	45	0.0	-60.84	343.17	9.35	-51.49
CC[N@H+]1CCC2CCC(C1)N2C(=O)C1=CC2=C(N1)C(C(=O)[O-])=CS2	REAL300004581214	1	45	0.0	-64.09	340.70	9.52	-54.57
CC[N@@H+]1CCC2CCC(C1)N2C(=O)C1=CC2=C(C=C(C(=O)[O-])S2)N1	REAL300004581215	0	45	0.0	-74.73	341.46	9.58	-65.15
CC[N@H+]1CCC2CCC(C1)N2C(=O)C1=CC2=C(C=C(C(=O)[O-])S2)N1	REAL300004581215	1	45	0.0	-74.68	341.53	9.60	-65.08
CC[N@@H+]1CCC2CCC(C1)N2C(=O)C1=CC2=C(N1)C(C(=O)[O-])=CO2	REAL300004581216	0	45	0.0	-62.40	334.51	8.47	-53.93
CC[N@H+]1CCC2CCC(C1)N2C(=O)C1=CC2=C(N1)C(C(=O)[O-])=CO2	REAL300004581216	1	45	0.0	-61.83	333.28	8.52	-53.31
CC[N@@H+]1CCC2CCC(C1)N2C(=O)C1=CC=CC(C(=O)[O-])=C1C	REAL300004581217	0	47	0.0	-70.44	336.18	10.30	-60.14
CC[N@H+]1CCC2CCC(C1)N2C(=O)C1=CC=CC(C(=O)[O-])=C1C	REAL300004581217	1	47	0.0	-70.93	335.85	10.37	-60.56
CC[N@@H+]1CCC2CCC(C1)N2C(=O)C=CC1=CC=C(C(=O)[O-])N=C1	REAL300004581218	0	47	0.0	-74.49	353.85	9.47	-65.02
CC[N@H+]1CCC2CCC(C1)N2C(=O)C=CC1=CC=C(C(=O)[O-])N=C1	REAL300004581218	1	47	0.0	-76.74	353.76	9.55	-67.19
CC[N@@H+]1CCC2CCC(C1)N2C(=O)C1=CC(C(=O)[O-])=CS1	REAL300004581219	0	41	0.0	-81.25	307.57	8.47	-72.78
CC[N@H+]1CCC2CCC(C1)N2C(=O)C1=CC(C(=O)[O-])=CS1	REAL300004581219	1	41	0.0	-81.28	307.67	8.48	-72.80
CC[N@@H+]1CCC2CCC(C1)N2C(=O)[C@@H]1[C@H]2CC[C@H](O2)[C@@H]1C(=O)[O-]	REAL300004581220	0	49	0.0	-75.99	342.89	8.54	-67.45
CC[N@H+]1CCC2CCC(C1)N2C(=O)[C@@H]1[C@H]2CC[C@H](O2)[C@@H]1C(=O)[O-]	REAL300004581220	1	49	0.0	-68.53	335.96	8.17	-60.36
CC[N@@H+]1CCC2CCC(C1)N2C(=O)C1=CC=CC2=C(C(=O)[O-])C=CC=C12	REAL300004581221	0	50	0.0	-71.45	362.87	11.79	-59.66
CC[N@H+]1CCC2CCC(C1)N2C(=O)C1=CC=CC2=C(C(=O)[O-])C=CC=C12	REAL300004581221	1	50	0.0	-70.92	362.12	11.82	-59.10
CC[N@@H+]1CCC2CCC(C1)N2C(=O)[C@@]1(C(C)C)C[C@H]1C(=O)[O-]	REAL300004581222	0	50	0.0	-50.37	333.79	9.86	-40.51
CC[N@H+]1CCC2CCC(C1)N2C(=O)[C@@]1(C(C)C)C[C@H]1C(=O)[O-]	REAL300004581222	1	50	0.0	-64.69	339.13	9.82	-54.87
CC[N@@H+]1CCC2CCC(C1)N2C(=O)CC1=CC=C(C(=O)[O-])C=C1C	REAL300004581223	0	50	0.0	-85.30	363.46	11.23	-74.07
CC[N@H+]1CCC2CCC(C1)N2C(=O)CC1=CC=C(C(=O)[O-])C=C1C	REAL300004581223	1	50	0.0	-82.29	365.25	11.22	-71.07
CC[N@@H+]1CCC2CCC(C1)N2C(=O)CC1=CC(C(=O)[O-])=CS1	REAL300004581224	0	44	0.0	-76.43	339.61	9.94	-66.49
CC[N@H+]1CCC2CCC(C1)N2C(=O)CC1=CC(C(=O)[O-])=CS1	REAL300004581224	1	44	0.0	-73.85	341.08	9.86	-63.99
CC[N@@H+]1CCC2CCC(C1)N2C(=O)CC1=CC=C(C(=O)[O-])C(F)=C1	REAL300004581225	0	47	0.0	-83.54	353.11	10.77	-72.77
CC[N@H+]1CCC2CCC(C1)N2C(=O)CC1=CC=C(C(=O)[O-])C(F)=C1	REAL300004581225	1	47	0.0	-86.64	354.16	10.79	-75.85
CC[N@@H+]1CCC2CCC(C1)N2C(=O)C1=C2CCCCC2=C(C(=O)[O-])S1	REAL300004581226	0	51	0.0	-66.50	366.45	11.03	-55.47
CC[N@H+]1CCC2CCC(C1)N2C(=O)C1=C2CCCCC2=C(C(=O)[O-])S1	REAL300004581226	1	51	0.0	-61.72	364.26	10.97	-50.75
CC(O)C[N@@H+]1CCN(C(=O)C2=CC=C(C(=O)[O-])C=C2)C(C)C1	REAL300004581227	1	44	0.0	-73.99	333.03	5.69	-68.30
CC(O)C[N@H+]1CCN(C(=O)C2=CC=C(C(=O)[O-])C=C2)C(C)C1	REAL300004581227	1	44	0.0	-73.63	333.11	5.55	-68.08
CC(O)C[N@@H+]1CCN(C(=O)C2=CC=CC(OCC(=O)[O-])=C2)C(C)C1	REAL300004581228	1	48	0.0	-81.18	363.51	5.83	-75.35
CC(O)C[N@H+]1CCN(C(=O)C2=CC=CC(OCC(=O)[O-])=C2)C(C)C1	REAL300004581228	1	48	0.0	-83.76	364.00	5.83	-77.93
CC(O)C[N@@H+]1CCN(C(=O)C2=CC=CC(C(=O)[O-])=C2)C(C)C1	REAL300004581229	1	44	0.0	-81.21	333.02	5.67	-75.54
CC(O)C[N@H+]1CCN(C(=O)C2=CC=CC(C(=O)[O-])=C2)C(C)C1	REAL300004581229	1	44	0.0	-82.51	336.67	5.77	-76.74
CC(O)C[N@@H+]1CCN(C(=O)C2=CC=C(C(=O)[O-])S2)C(C)C1	REAL300004581230	1	41	0.0	-70.93	328.12	4.89	-66.04
CC(O)C[N@H+]1CCN(C(=O)C2=CC=C(C(=O)[O-])S2)C(C)C1	REAL300004581230	1	41	0.0	-68.50	329.83	4.98	-63.52
CC(O)C[N@@H+]1CCN(C(=O)C2=CC=CC(C(=O)[O-])=N2)C(C)C1	REAL300004581231	1	43	0.0	-53.96	330.52	4.71	-49.25
CC(O)C[N@H+]1CCN(C(=O)C2=CC=CC(C(=O)[O-])=N2)C(C)C1	REAL300004581231	1	43	0.0	-53.99	330.26	4.69	-49.30
CCOC1=CC(C(=O)N2CC[N@H+](CC(C)O)CC2C)=CC=C1OCC(=O)[O-]	REAL300004581232	1	55	0.0	-79.45	415.18	6.50	-72.95
CCOC1=CC(C(=O)N2CC[N@@H+](CC(C)O)CC2C)=CC=C1OCC(=O)[O-]	REAL300004581232	1	55	0.0	-82.03	415.28	6.50	-75.53
CC(O)C[N@@H+]1CCN(C(=O)CCC2=CC=C(C(=O)[O-])C=C2)C(C)C1	REAL300004581233	0	50	0.0	-80.99	381.37	7.42	-73.57
CC(O)C[N@H+]1CCN(C(=O)CCC2=CC=C(C(=O)[O-])C=C2)C(C)C1	REAL300004581233	1	50	0.0	-78.44	381.38	7.48	-70.96
CC(O)C[N@@H+]1CCN(C(=O)C2=CC=NC(C(=O)[O-])=C2)C(C)C1	REAL300004581234	1	43	0.0	-85.24	329.23	3.79	-81.45
CC(O)C[N@H+]1CCN(C(=O)C2=CC=NC(C(=O)[O-])=C2)C(C)C1	REAL300004581234	1	43	0.0	-93.04	330.63	3.96	-89.08
CC(O)C[N@@H+]1CCN(C(=O)C=CC2=CC=C(C(=O)[O-])C=C2)C(C)C1	REAL300004581235	0	48	0.0	-81.61	370.42	7.30	-74.31
CC(O)C[N@H+]1CCN(C(=O)C=CC2=CC=C(C(=O)[O-])C=C2)C(C)C1	REAL300004581235	1	48	0.0	-79.64	370.67	7.32	-72.32
CC(O)C[N@@H+]1CCN(C(=O)CNS(=O)(=O)C2=CC=C(C(=O)[O-])C=C2)C(C)C1	REAL300004581236	0	52	0.0	-80.64	413.99	2.27	-78.37
CC(O)C[N@H+]1CCN(C(=O)CNS(=O)(=O)C2=CC=C(C(=O)[O-])C=C2)C(C)C1	REAL300004581236	1	52	0.0	-78.06	415.85	2.49	-75.57
CC(O)C[N@@H+]1CCN(C(=O)C2=CC(C(=O)[O-])=CC([N+](=O)[O-])=C2)C(C)C1	REAL300004581237	1	46	0.0	-64.23	364.48	6.44	-57.79
CC(O)C[N@H+]1CCN(C(=O)C2=CC(C(=O)[O-])=CC([N+](=O)[O-])=C2)C(C)C1	REAL300004581237	1	46	0.0	-61.57	363.24	6.42	-55.15
CC(O)C[N@@H+]1CCN(C(=O)C2=CC(C(=O)[O-])=CC([N+](=O)[O-])=C2)C(C)C1	REAL300004581238	1	46	0.0	-64.23	364.48	6.44	-57.79
CC(O)C[N@H+]1CCN(C(=O)C2=CC(C(=O)[O-])=CC([N+](=O)[O-])=C2)C(C)C1	REAL300004581238	1	46	0.0	-61.57	363.24	6.42	-55.15
CC1=C(C(=O)[O-])C=NN1C1=CC=C(C(=O)N2CC[N@@H+](CC(C)O)CC2C)C=C1	REAL300004581239	1	54	0.0	-77.71	408.01	7.24	-70.47
CC1=C(C(=O)[O-])C=NN1C1=CC=C(C(=O)N2CC[N@H+](CC(C)O)CC2C)C=C1	REAL300004581239	1	54	0.0	-82.01	408.01	7.10	-74.91
CC(O)C[N@@H+]1CCN(C(=O)CCC2=CC=CC=C2C(=O)[O-])C(C)C1	REAL300004581240	0	50	0.0	-67.69	372.78	7.20	-60.49
CC(O)C[N@H+]1CCN(C(=O)CCC2=CC=CC=C2C(=O)[O-])C(C)C1	REAL300004581240	1	50	0.0	-65.81	374.17	7.39	-58.42
CC1=CC(C(=O)N2CC[N@@H+](CC(C)O)CC2C)=CC(C)=C1OCC(=O)[O-]	REAL300004581241	1	54	0.0	-79.54	407.49	7.38	-72.16
CC1=CC(C(=O)N2CC[N@H+](CC(C)O)CC2C)=CC(C)=C1OCC(=O)[O-]	REAL300004581241	1	54	0.0	-79.20	407.48	7.46	-71.74
CC(O)C[N@@H+]1CCN(C(=O)CC2=CC=CC(C(=O)[O-])=C2)C(C)C1	REAL300004581242	0	47	0.0	-83.81	361.70	6.81	-77.00
CC(O)C[N@H+]1CCN(C(=O)CC2=CC=CC(C(=O)[O-])=C2)C(C)C1	REAL300004581242	1	47	0.0	-90.34	361.81	6.84	-83.50
CC(O)C[N@@H+]1CCN(C(=O)C2CCCC(C(=O)[O-])C2)C(C)C1	REAL300004581243	1	50	0.0	-71.52	353.05	5.95	-65.57
CC(O)C[N@H+]1CCN(C(=O)C2CCCC(C(=O)[O-])C2)C(C)C1	REAL300004581243	1	50	0.0	-87.36	358.88	5.97	-81.39
CC(O)C[N@@H+]1CCN(C(=O)C2=CC=C(C(=O)[O-])N=C2)C(C)C1	REAL300004581244	1	43	0.0	-79.14	331.95	3.99	-75.15
CC(O)C[N@H+]1CCN(C(=O)C2=CC=C(C(=O)[O-])N=C2)C(C)C1	REAL300004581244	1	43	0.0	-73.21	328.77	3.70	-69.51
CC(O)C[N@@H+]1CCN(C(=O)C2=CC=C(C(=O)[O-])C=N2)C(C)C1	REAL300004581245	1	43	0.0	-65.79	329.76	4.73	-61.06
CC(O)C[N@H+]1CCN(C(=O)C2=CC=C(C(=O)[O-])C=N2)C(C)C1	REAL300004581245	1	43	0.0	-60.76	331.49	4.83	-55.93
CC(O)C[N@@H+]1CCN(C(=O)CC(C)(C)CC(=O)[O-])C(C)C1	REAL300004581246	0	49	0.0	-75.78	344.34	5.40	-70.38
CC(O)C[N@H+]1CCN(C(=O)CC(C)(C)CC(=O)[O-])C(C)C1	REAL300004581246	1	49	0.0	-76.55	344.39	5.43	-71.12
CC(O)C[N@@H+]1CCN(C(=O)C2=CC=C(C(=O)[O-])C=C2F)C(C)C1	REAL300004581247	1	44	0.0	-76.45	338.48	5.63	-70.82
CC(O)C[N@H+]1CCN(C(=O)C2=CC=C(C(=O)[O-])C=C2F)C(C)C1	REAL300004581247	1	44	0.0	-73.27	343.35	5.90	-67.37
CC(O)C[N@@H+]1CCN(C(=O)C2=CN=C(C(=O)[O-])C=N2)C(C)C1	REAL300004581248	1	42	0.0	-67.78	327.11	3.04	-64.74
CC(O)C[N@H+]1CCN(C(=O)C2=CN=C(C(=O)[O-])C=N2)C(C)C1	REAL300004581248	1	42	0.0	-64.43	327.05	2.97	-61.46
CC(O)C[N@@H+]1CCN(C(=O)[C@H]2CC[C@H](C(=O)[O-])CC2)C(C)C1	REAL300004581249	1	50	0.0	-75.64	359.90	6.11	-69.53
CC(O)C[N@H+]1CCN(C(=O)[C@H]2CC[C@H](C(=O)[O-])CC2)C(C)C1	REAL300004581249	1	50	0.0	-73.37	358.02	5.91	-67.46
CC(O)C[N@@H+]1CCN(C(=O)C2CCC(C(=O)[O-])CC2)C(C)C1	REAL300004581250	1	50	0.0	-79.77	349.48	5.75	-74.02
CC(O)C[N@H+]1CCN(C(=O)C2CCC(C(=O)[O-])CC2)C(C)C1	REAL300004581250	1	50	0.0	-85.43	349.74	5.74	-79.69
CC(O)C[N@@H+]1CCN(C(=O)CC2=CC=C(C(=O)[O-])C=C2)C(C)C1	REAL300004581251	0	47	0.0	-89.86	359.90	6.65	-83.21
CC(O)C[N@H+]1CCN(C(=O)CC2=CC=C(C(=O)[O-])C=C2)C(C)C1	REAL300004581251	1	47	0.0	-88.49	360.10	6.62	-81.87
CC(O)C[N@@H+]1CCN(C(=O)CN2C=C(C(=O)[O-])N=N2)C(C)C1	REAL300004581252	0	43	0.0	-91.39	338.86	2.75	-88.64
CC(O)C[N@H+]1CCN(C(=O)CN2C=C(C(=O)[O-])N=N2)C(C)C1	REAL300004581252	1	43	0.0	-92.76	337.16	2.55	-90.21
CC1=NC(C(=O)N2CC[N@@H+](CC(C)O)CC2C)=CC=C1C(=O)[O-]	REAL300004581253	1	46	0.0	-62.94	346.36	5.15	-57.79
CC1=NC(C(=O)N2CC[N@H+](CC(C)O)CC2C)=CC=C1C(=O)[O-]	REAL300004581253	1	46	0.0	-64.09	347.87	5.36	-58.73
CC(O)C[N@@H+]1CCN(C(=O)C2=CC(Br)=CC(C(=O)[O-])=C2)C(C)C1	REAL300004581254	1	44	0.0	-63.49	357.69	6.39	-57.10
CC(O)C[N@H+]1CCN(C(=O)C2=CC(Br)=CC(C(=O)[O-])=C2)C(C)C1	REAL300004581254	1	44	0.0	-78.03	355.94	6.34	-71.69
CC(O)C[N@@H+]1CCN(C(=O)C2=CC=C(C(=O)[O-])C=C2)C(C)C1	REAL300004581255	1	44	0.0	-73.99	333.03	5.69	-68.30
CC(O)C[N@H+]1CCN(C(=O)C2=CC=C(C(=O)[O-])C=C2)C(C)C1	REAL300004581255	1	44	0.0	-73.63	333.11	5.55	-68.08
CC(O)C[N@@H+]1CCN(C(=O)C2=CC=CC(CC(=O)[O-])=C2)C(C)C1	REAL300004581256	1	47	0.0	-75.39	355.38	6.31	-69.08
CC(O)C[N@H+]1CCN(C(=O)C2=CC=CC(CC(=O)[O-])=C2)C(C)C1	REAL300004581256	1	47	0.0	-79.42	355.14	6.32	-73.10
CC(O)C[N@@H+]1CCN(C(=O)C2=C(CC(=O)[O-])OC=C2)C(C)C1	REAL300004581257	1	44	0.0	-67.52	338.37	4.82	-62.70
CC(O)C[N@H+]1CCN(C(=O)C2=C(CC(=O)[O-])OC=C2)C(C)C1	REAL300004581257	1	44	0.0	-83.18	335.09	4.59	-78.59
CC1=COC(CC(=O)[O-])=C1C(=O)N1CC[N@@H+](CC(C)O)CC1C	REAL300004581258	1	47	0.0	-80.70	366.87	5.64	-75.06
CC1=COC(CC(=O)[O-])=C1C(=O)N1CC[N@H+](CC(C)O)CC1C	REAL300004581258	1	47	0.0	-75.60	364.82	5.50	-70.10
CC(O)C[N@@H+]1CCN(C(=O)C2=CC(C(=O)[O-])=CC=N2)C(C)C1	REAL300004581259	1	43	0.0	-72.29	330.00	4.74	-67.55
CC(O)C[N@H+]1CCN(C(=O)C2=CC(C(=O)[O-])=CC=N2)C(C)C1	REAL300004581259	1	43	0.0	-74.88	329.75	4.73	-70.15
CC(O)C[N@@H+]1CCN(C(=O)CC2CCC(C(=O)[O-])CC2)C(C)C1	REAL300004581260	0	53	0.0	-83.85	381.89	7.09	-76.76
CC(O)C[N@H+]1CCN(C(=O)CC2CCC(C(=O)[O-])CC2)C(C)C1	REAL300004581260	1	53	0.0	-85.10	381.85	7.11	-77.99
CC(O)C[N@@H+]1CCN(C(=O)CC(C)(C)CC(=O)[O-])C(C)C1	REAL300004581261	0	49	0.0	-75.78	344.34	5.40	-70.38
CC(O)C[N@H+]1CCN(C(=O)CC(C)(C)CC(=O)[O-])C(C)C1	REAL300004581261	1	49	0.0	-76.55	344.39	5.43	-71.12
CC(O)C[N@@H+]1CCN(C(=O)C2=CC=NC3=C(C(=O)[O-])C=NN32)C(C)C1	REAL300004581262	1	46	0.0	-89.87	363.59	4.63	-85.24
CC(O)C[N@H+]1CCN(C(=O)C2=CC=NC3=C(C(=O)[O-])C=NN32)C(C)C1	REAL300004581262	1	46	0.0	-94.30	365.01	4.82	-89.48
CC(O)C[N@@H+]1CCN(C(=O)C2=C(CC(=O)[O-])C3=CC=CC=C3N2)C(C)C1	REAL300004581263	1	51	0.0	-72.82	391.09	6.37	-66.45
CC(O)C[N@H+]1CCN(C(=O)C2=C(CC(=O)[O-])C3=CC=CC=C3N2)C(C)C1	REAL300004581263	1	51	0.0	-83.16	386.73	7.02	-76.14
CC(O)C[N@@H+]1CCN(C(=O)CC2CCCC3=CC=C(C(=O)[O-])C=C32)C(C)C1	REAL300004581264	0	57	0.0	-72.37	415.89	9.05	-63.32
CC(O)C[N@H+]1CCN(C(=O)CC2CCCC3=CC=C(C(=O)[O-])C=C32)C(C)C1	REAL300004581264	1	57	0.0	-70.22	414.26	8.91	-61.31
CC1=C(C(=O)N2CC[N@@H+](CC(C)O)CC2C)C=C(C(=O)[O-])O1	REAL300004581265	1	44	0.0	-69.05	336.12	4.82	-64.23
CC1=C(C(=O)N2CC[N@H+](CC(C)O)CC2C)C=C(C(=O)[O-])O1	REAL300004581265	1	44	0.0	-68.26	342.12	5.05	-63.21
CC1=C(C(=O)[O-])OC(C(=O)N2CC[N@@H+](CC(C)O)CC2C)=C1	REAL300004581266	1	44	0.0	-62.24	338.24	5.02	-57.22
CC1=C(C(=O)[O-])OC(C(=O)N2CC[N@H+](CC(C)O)CC2C)=C1	REAL300004581266	1	44	0.0	-58.65	338.33	4.99	-53.66
CC(O)C[N@@H+]1CCN(C(=O)CN2C=C(C(=O)[O-])C=N2)C(C)C1	REAL300004581267	0	44	0.0	-87.12	341.98	4.04	-83.08
CC(O)C[N@H+]1CCN(C(=O)CN2C=C(C(=O)[O-])C=N2)C(C)C1	REAL300004581267	1	44	0.0	-88.37	342.06	4.05	-84.32
CC(O)C[N@@H+]1CCN(C(=O)C2=CC=C(C=CC(=O)[O-])O2)C(C)C1	REAL300004581268	1	45	0.0	-66.84	351.59	5.45	-61.39
CC(O)C[N@H+]1CCN(C(=O)C2=CC=C(C=CC(=O)[O-])O2)C(C)C1	REAL300004581268	1	45	0.0	-63.16	353.53	5.62	-57.54
CC(O)C[N@@H+]1CCN(C(=O)C2=CC=C(OCC(=O)[O-])C=C2)C(C)C1	REAL300004581269	1	48	0.0	-74.46	364.03	5.96	-68.50
CC(O)C[N@H+]1CCN(C(=O)C2=CC=C(OCC(=O)[O-])C=C2)C(C)C1	REAL300004581269	1	48	0.0	-76.49	364.08	5.82	-70.67
CC(O)C[N@@H+]1CCN(C(=O)CCSCC(=O)[O-])C(C)C1	REAL300004581270	0	44	0.0	-73.97	345.02	5.17	-68.80
CC(O)C[N@H+]1CCN(C(=O)CCSCC(=O)[O-])C(C)C1	REAL300004581270	1	44	0.0	-74.26	345.10	5.18	-69.08
CC(O)C[N@@H+]1CCN(C(=O)C2=CC=C(C(=O)[O-])C=N2)C(C)C1	REAL300004581271	1	43	0.0	-65.79	329.76	4.73	-61.06
CC(O)C[N@H+]1CCN(C(=O)C2=CC=C(C(=O)[O-])C=N2)C(C)C1	REAL300004581271	1	43	0.0	-60.76	331.49	4.83	-55.93
CC(O)C[N@@H+]1CCN(C(=O)C2=CC(C(=O)[O-])=NN2C)C(C)C1	REAL300004581272	1	44	0.0	-69.40	336.04	3.47	-65.93
CC(O)C[N@H+]1CCN(C(=O)C2=CC(C(=O)[O-])=NN2C)C(C)C1	REAL300004581272	1	44	0.0	-71.38	336.08	3.48	-67.90
CC(O)C[N@@H+]1CCN(C(=O)[C@H]2C[C@@H](C)[C@H](C(=O)[O-])O2)C(C)C1	REAL300004581273	1	48	0.0	-82.84	353.73	5.15	-77.69
CC(O)C[N@H+]1CCN(C(=O)[C@H]2C[C@@H](C)[C@H](C(=O)[O-])O2)C(C)C1	REAL300004581273	1	48	0.0	-77.50	353.16	5.39	-72.11
CC(O)C[N@@H+]1CCN(C(=O)C2=CC=C(CC(=O)[O-])C=C2)C(C)C1	REAL300004581274	1	47	0.0	-74.47	355.17	6.46	-68.01
CC(O)C[N@H+]1CCN(C(=O)C2=CC=C(CC(=O)[O-])C=C2)C(C)C1	REAL300004581274	1	47	0.0	-66.90	355.27	6.33	-60.57
CC(O)C[N@@H+]1CCN(C(=O)C2=CC=C(C=CC(=O)[O-])C=C2)C(C)C1	REAL300004581275	1	48	0.0	-76.65	365.13	6.98	-69.67
CC(O)C[N@H+]1CCN(C(=O)C2=CC=C(C=CC(=O)[O-])C=C2)C(C)C1	REAL300004581275	1	48	0.0	-78.39	365.34	6.85	-71.54
CC(O)C[N@@H+]1CCN(C(=O)C=CC2=CC(C(=O)[O-])=CO2)C(C)C1	REAL300004581276	0	45	0.0	-75.26	355.09	5.59	-69.67
CC(O)C[N@H+]1CCN(C(=O)C=CC2=CC(C(=O)[O-])=CO2)C(C)C1	REAL300004581276	1	45	0.0	-78.16	355.13	5.56	-72.60
CC(O)C[N@@H+]1CCN(C(=O)COCC2=C(C(=O)[O-])N=CO2)C(C)C1	REAL300004581277	1	47	0.0	-84.63	368.05	1.55	-83.08
CC(O)C[N@H+]1CCN(C(=O)COCC2=C(C(=O)[O-])N=CO2)C(C)C1	REAL300004581277	1	47	0.0	-89.23	369.91	1.93	-87.30
CC(O)C[N@@H+]1CCN(C(=O)C=CC2=CC=C(C(=O)[O-])O2)C(C)C1	REAL300004581278	0	45	0.0	-70.93	356.61	5.92	-65.01
CC(O)C[N@H+]1CCN(C(=O)C=CC2=CC=C(C(=O)[O-])O2)C(C)C1	REAL300004581278	1	45	0.0	-67.87	356.69	5.89	-61.98
CC1=CC=C(C(=O)N2CC[N@@H+](CC(C)O)CC2C)C=C1C(=O)[O-]	REAL300004581279	1	47	0.0	-63.72	351.74	6.28	-57.44
CC1=CC=C(C(=O)N2CC[N@H+](CC(C)O)CC2C)C=C1C(=O)[O-]	REAL300004581279	1	47	0.0	-86.95	348.44	6.12	-80.83
CC(O)C[N@@H+]1CCN(C(=O)C2=CN=CC(C(=O)[O-])=C2)C(C)C1	REAL300004581280	1	43	0.0	-76.32	330.42	3.86	-72.46
CC(O)C[N@H+]1CCN(C(=O)C2=CN=CC(C(=O)[O-])=C2)C(C)C1	REAL300004581280	1	43	0.0	-62.08	331.70	4.01	-58.07
CC1=NC=C(C(=O)[O-])C=C1C(=O)N1CC[N@@H+](CC(C)O)CC1C	REAL300004581281	1	46	0.0	-65.96	351.01	4.60	-61.36
CC1=NC=C(C(=O)[O-])C=C1C(=O)N1CC[N@H+](CC(C)O)CC1C	REAL300004581281	1	46	0.0	-64.35	351.48	4.60	-59.75
CC(O)C[N@@H+]1CCN(C(=O)CN2C=CC(C(=O)[O-])=N2)C(C)C1	REAL300004581282	0	44	0.0	-99.95	341.35	4.05	-95.90
CC(O)C[N@H+]1CCN(C(=O)CN2C=CC(C(=O)[O-])=N2)C(C)C1	REAL300004581282	1	44	0.0	-98.89	341.44	4.07	-94.82
CC(O)C[N@@H+]1CCN(C(=O)CCCN2C=CC(C(=O)[O-])=N2)C(C)C1	REAL300004581283	0	50	0.0	-98.83	386.74	5.69	-93.14
CC(O)C[N@H+]1CCN(C(=O)CCCN2C=CC(C(=O)[O-])=N2)C(C)C1	REAL300004581283	1	50	0.0	-94.78	386.77	5.73	-89.05
CC(O)C[N@@H+]1CCN(C(=O)[C@H]2CC[C@@H](CCC(=O)[O-])O2)C(C)C1	REAL300004581284	1	51	0.0	-88.46	375.21	5.57	-82.89
CC(O)C[N@H+]1CCN(C(=O)[C@H]2CC[C@@H](CCC(=O)[O-])O2)C(C)C1	REAL300004581284	1	51	0.0	-85.38	377.53	5.94	-79.44
CC(O)C[N@@H+]1CCN(C(=O)CC[C@@H]2C[C@H](C(=O)[O-])CO2)C(C)C1	REAL300004581285	0	51	0.0	-78.22	379.24	4.98	-73.24
CC(O)C[N@H+]1CCN(C(=O)CC[C@@H]2C[C@H](C(=O)[O-])CO2)C(C)C1	REAL300004581285	1	51	0.0	-76.04	379.34	4.98	-71.06
CC1=C(C(=O)N2CC[N@@H+](CC(C)O)CC2C)OC(C(=O)[O-])=C1	REAL300004581286	1	44	0.0	-58.11	338.02	5.11	-53.00
CC1=C(C(=O)N2CC[N@H+](CC(C)O)CC2C)OC(C(=O)[O-])=C1	REAL300004581286	1	44	0.0	-57.53	338.17	5.09	-52.44
CC(O)C[N@@H+]1CCN(C(=O)[C@@H]2C3C=CC(CC3)[C@@H]2C(=O)[O-])C(C)C1	REAL300004581287	1	52	0.0	-63.86	363.49	7.12	-56.74
CC(O)C[N@H+]1CCN(C(=O)[C@@H]2C3C=CC(CC3)[C@@H]2C(=O)[O-])C(C)C1	REAL300004581287	1	52	0.0	-61.98	355.90	6.85	-55.13
CC(O)C[N@@H+]1CCN(C(=O)[C@H]2CCCC[C@H]2C(=O)[O-])C(C)C1	REAL300004581288	1	50	0.0	-64.90	349.47	6.56	-58.34
CC(O)C[N@H+]1CCN(C(=O)[C@H]2CCCC[C@H]2C(=O)[O-])C(C)C1	REAL300004581288	1	50	0.0	-78.87	346.02	6.26	-72.61
CC(O)CN1CCN(C(=O)C[N@@H+]2CCCC(C(=O)[O-])C2)C(C)C1	REAL300004581289	0	52	0.0	-46.06	368.97	3.94	-42.12
CC(O)CN1CCN(C(=O)C[N@H+]2CCCC(C(=O)[O-])C2)C(C)C1	REAL300004581289	1	52	0.0	-43.26	362.27	3.45	-39.81
CC(O)C[N@@H+]1CCN(C(=O)C2=C(CC(=O)[O-])C3=CC=CC=C3N2)C(C)C1	REAL300004581290	1	51	0.0	-72.82	391.09	6.37	-66.45
CC(O)C[N@H+]1CCN(C(=O)C2=C(CC(=O)[O-])C3=CC=CC=C3N2)C(C)C1	REAL300004581290	1	51	0.0	-83.16	386.73	7.02	-76.14
CC(O)C[N@@H+]1CCN(C(=O)CN2C=C(C(=O)[O-])C3=CC=CC=C32)C(C)C1	REAL300004581291	0	51	0.0	-98.26	393.34	8.01	-90.25
CC(O)C[N@H+]1CCN(C(=O)CN2C=C(C(=O)[O-])C3=CC=CC=C32)C(C)C1	REAL300004581291	1	51	0.0	-97.94	395.06	8.25	-89.69
CC(O)C[N@@H+]1CCN(C(=O)C2CC3(CC3C(=O)[O-])C2)C(C)C1	REAL300004581292	1	48	0.0	-61.34	358.34	6.44	-54.90
CC(O)C[N@H+]1CCN(C(=O)C2CC3(CC3C(=O)[O-])C2)C(C)C1	REAL300004581292	1	48	0.0	-65.95	359.07	6.50	-59.45
CC(O)C[N@@H+]1CCN(C(=O)[C@H]2C[C@]2(C(=O)[O-])C(C)C)C(C)C1	REAL300004581293	1	50	0.0	-83.81	366.74	7.23	-76.58
CC(O)C[N@H+]1CCN(C(=O)[C@H]2C[C@]2(C(=O)[O-])C(C)C)C(C)C1	REAL300004581293	1	50	0.0	-84.02	365.10	6.88	-77.14
CC1=CC=C(C(=O)[O-])C=C1C(=O)N1CC[N@@H+](CC(C)O)CC1C	REAL300004581294	1	47	0.0	-68.94	353.15	6.27	-62.67
CC1=CC=C(C(=O)[O-])C=C1C(=O)N1CC[N@H+](CC(C)O)CC1C	REAL300004581294	1	47	0.0	-65.96	355.28	6.40	-59.56
CC1=C(C(=O)[O-])C=NC=C1C(=O)N1CC[N@@H+](CC(C)O)CC1C	REAL300004581295	1	46	0.0	-68.52	344.71	4.43	-64.09
CC1=C(C(=O)[O-])C=NC=C1C(=O)N1CC[N@H+](CC(C)O)CC1C	REAL300004581295	1	46	0.0	-71.33	345.60	4.40	-66.93
CC1=CC(C(=O)[O-])=CC=C1C(=O)N1CC[N@@H+](CC(C)O)CC1C	REAL300004581296	1	47	0.0	-75.29	354.86	6.42	-68.87
CC1=CC(C(=O)[O-])=CC=C1C(=O)N1CC[N@H+](CC(C)O)CC1C	REAL300004581296	1	47	0.0	-72.28	354.95	6.48	-65.80
CC(O)C[N@@H+]1CCN(C(=O)C2=CC=C(C(=O)[O-])C=C2Cl)C(C)C1	REAL300004581297	1	44	0.0	-74.93	346.81	6.05	-68.88
CC(O)C[N@H+]1CCN(C(=O)C2=CC=C(C(=O)[O-])C=C2Cl)C(C)C1	REAL300004581297	1	44	0.0	-72.06	352.01	6.31	-65.75
CC(O)C[N@@H+]1CCN(C(=O)C2CC3(CC(C(=O)[O-])C3)C2)C(C)C1	REAL300004581298	1	51	0.0	-77.05	376.64	6.92	-70.13
CC(O)C[N@H+]1CCN(C(=O)C2CC3(CC(C(=O)[O-])C3)C2)C(C)C1	REAL300004581298	1	51	0.0	-78.73	375.49	6.76	-71.97
COC1=CC(C(=O)[O-])=NC(C(=O)N2CC[N@H+](CC(C)O)CC2C)=C1	REAL300004581299	1	47	0.0	-52.78	360.00	4.01	-48.77
COC1=CC(C(=O)[O-])=NC(C(=O)N2CC[N@@H+](CC(C)O)CC2C)=C1	REAL300004581299	1	47	0.0	-57.12	360.21	4.03	-53.09
CC(O)C[N@@H+]1CCN(C(=O)C2=CC=C(C(=O)[O-])N2C)C(C)C1	REAL300004581300	1	45	0.0	-76.42	334.16	4.83	-71.59
CC(O)C[N@H+]1CCN(C(=O)C2=CC=C(C(=O)[O-])N2C)C(C)C1	REAL300004581300	1	45	0.0	-78.19	336.45	5.04	-73.15
CC(O)C[N@@H+]1CCN(C(=O)C2=CC=C(CCC(=O)[O-])C=C2)C(C)C1	REAL300004581301	1	50	0.0	-71.91	376.61	7.26	-64.65
CC(O)C[N@H+]1CCN(C(=O)C2=CC=C(CCC(=O)[O-])C=C2)C(C)C1	REAL300004581301	1	50	0.0	-75.25	376.63	7.12	-68.13
CC(O)C[N@@H+]1CCN(C(=O)C2CC3(C2)C(C(=O)[O-])C3(F)F)C(C)C1	REAL300004581302	1	48	0.0	-75.32	367.85	6.40	-68.92
CC(O)C[N@H+]1CCN(C(=O)C2CC3(C2)C(C(=O)[O-])C3(F)F)C(C)C1	REAL300004581302	1	48	0.0	-65.80	370.85	6.62	-59.18
CC(O)C[N@@H+]1CCN(C(=O)C2=CSC(C(=O)[O-])=N2)C(C)C1	REAL300004581303	1	40	0.0	-51.35	323.53	3.75	-47.60
CC(O)C[N@H+]1CCN(C(=O)C2=CSC(C(=O)[O-])=N2)C(C)C1	REAL300004581303	1	40	0.0	-50.62	323.64	3.72	-46.90
CC1=C(C(=O)N2CC[N@@H+](CC(C)O)CC2C)C=C(C(=O)[O-])S1	REAL300004581304	1	44	0.0	-62.18	344.17	5.45	-56.73
CC1=C(C(=O)N2CC[N@H+](CC(C)O)CC2C)C=C(C(=O)[O-])S1	REAL300004581304	1	44	0.0	-60.50	344.05	5.59	-54.91
COC1=CC(C(=O)[O-])=C(Cl)C(C(=O)N2CC[N@H+](CC(C)O)CC2C)=C1	REAL300004581306	1	48	0.0	-71.08	377.73	5.43	-65.65
COC1=CC(C(=O)[O-])=C(Cl)C(C(=O)N2CC[N@@H+](CC(C)O)CC2C)=C1	REAL300004581306	1	48	0.0	-75.18	372.07	5.23	-69.95
CC(O)C[N@@H+]1CCN(C(=O)CCC2=CC=CN=C2C(=O)[O-])C(C)C1	REAL300004581308	0	49	0.0	-70.13	368.04	5.44	-64.69
CC(O)C[N@H+]1CCN(C(=O)CCC2=CC=CN=C2C(=O)[O-])C(C)C1	REAL300004581308	1	49	0.0	-72.31	370.92	5.61	-66.70
CC(O)C[N@@H+]1CCN(C(=O)/C=C/C2=CC=C(C(=O)[O-])C=C2)C(C)C1	REAL300004581309	0	48	0.0	-78.93	368.77	7.15	-71.78
CC(O)C[N@H+]1CCN(C(=O)/C=C/C2=CC=C(C(=O)[O-])C=C2)C(C)C1	REAL300004581309	1	48	0.0	-82.30	368.75	7.11	-75.19
CC(O)C[N@@H+]1CCN(C(=O)C2=CC3=C(N2)C(C(=O)[O-])=CS3)C(C)C1	REAL300004581310	1	45	0.0	-62.73	357.15	5.17	-57.56
CC(O)C[N@H+]1CCN(C(=O)C2=CC3=C(N2)C(C(=O)[O-])=CS3)C(C)C1	REAL300004581310	1	45	0.0	-63.91	358.69	5.37	-58.54
CC(O)C[N@@H+]1CCN(C(=O)C2=CC3=C(C=C(C(=O)[O-])S3)N2)C(C)C1	REAL300004581311	1	45	0.0	-78.42	359.24	5.46	-72.96
CC(O)C[N@H+]1CCN(C(=O)C2=CC3=C(C=C(C(=O)[O-])S3)N2)C(C)C1	REAL300004581311	1	45	0.0	-75.81	358.68	5.50	-70.31
CC(O)C[N@@H+]1CCN(C(=O)C2=CC3=C(N2)C(C(=O)[O-])=CO3)C(C)C1	REAL300004581312	1	45	0.0	-68.74	348.41	4.29	-64.45
CC(O)C[N@H+]1CCN(C(=O)C2=CC3=C(N2)C(C(=O)[O-])=CO3)C(C)C1	REAL300004581312	1	45	0.0	-62.77	350.54	4.47	-58.30
CC1=C(C(=O)[O-])C=CC=C1C(=O)N1CC[N@@H+](CC(C)O)CC1C	REAL300004581313	1	47	0.0	-77.00	349.25	6.30	-70.70
CC1=C(C(=O)[O-])C=CC=C1C(=O)N1CC[N@H+](CC(C)O)CC1C	REAL300004581313	1	47	0.0	-75.48	348.90	6.10	-69.38
CC(O)C[N@@H+]1CCN(C(=O)C=CC2=CC=C(C(=O)[O-])N=C2)C(C)C1	REAL300004581314	0	47	0.0	-82.14	366.30	5.54	-76.60
CC(O)C[N@H+]1CCN(C(=O)C=CC2=CC=C(C(=O)[O-])N=C2)C(C)C1	REAL300004581314	1	47	0.0	-82.45	364.42	5.40	-77.05
CC(O)C[N@@H+]1CCN(C(=O)C2=CC(C(=O)[O-])=CS2)C(C)C1	REAL300004581315	1	41	0.0	-84.04	324.89	4.55	-79.49
CC(O)C[N@H+]1CCN(C(=O)C2=CC(C(=O)[O-])=CS2)C(C)C1	REAL300004581315	1	41	0.0	-81.09	328.83	4.83	-76.26
CC(O)C[N@@H+]1CCN(C(=O)[C@@H]2[C@H]3CC[C@H](O3)[C@@H]2C(=O)[O-])C(C)C1	REAL300004581316	1	49	0.0	-72.58	354.26	4.13	-68.45
CC(O)C[N@H+]1CCN(C(=O)[C@@H]2[C@H]3CC[C@H](O3)[C@@H]2C(=O)[O-])C(C)C1	REAL300004581316	1	49	0.0	-62.61	355.26	4.82	-57.79
CC(O)C[N@@H+]1CCN(C(=O)C2=CC=CC3=C(C(=O)[O-])C=CC=C23)C(C)C1	REAL300004581317	0	50	0.0	-80.74	374.09	7.69	-73.05
CC(O)C[N@H+]1CCN(C(=O)C2=CC=CC3=C(C(=O)[O-])C=CC=C23)C(C)C1	REAL300004581317	1	50	0.0	-79.27	375.69	7.86	-71.41
CC(O)C[N@@H+]1CCN(C(=O)[C@@]2(C(C)C)C[C@H]2C(=O)[O-])C(C)C1	REAL300004581318	1	50	0.0	-54.31	360.73	5.74	-48.57
CC(O)C[N@H+]1CCN(C(=O)[C@@]2(C(C)C)C[C@H]2C(=O)[O-])C(C)C1	REAL300004581318	1	50	0.0	-74.78	353.06	6.18	-68.60
CC1=CC(C(=O)[O-])=CC=C1CC(=O)N1CC[N@@H+](CC(C)O)CC1C	REAL300004581319	0	50	0.0	-91.83	376.56	7.11	-84.72
CC1=CC(C(=O)[O-])=CC=C1CC(=O)N1CC[N@H+](CC(C)O)CC1C	REAL300004581319	1	50	0.0	-92.79	378.41	7.34	-85.45
CC(O)C[N@@H+]1CCN(C(=O)CC2=CC(C(=O)[O-])=CS2)C(C)C1	REAL300004581320	0	44	0.0	-84.34	353.24	5.96	-78.38
CC(O)C[N@H+]1CCN(C(=O)CC2=CC(C(=O)[O-])=CS2)C(C)C1	REAL300004581320	1	44	0.0	-88.98	353.35	5.98	-83.00
CC(O)C[N@@H+]1CCN(C(=O)CC2=CC=C(C(=O)[O-])C(F)=C2)C(C)C1	REAL300004581321	0	47	0.0	-92.58	366.24	6.85	-85.73
CC(O)C[N@H+]1CCN(C(=O)CC2=CC=C(C(=O)[O-])C(F)=C2)C(C)C1	REAL300004581321	1	47	0.0	-91.20	364.59	6.64	-84.56
CC(O)C[N@@H+]1CCN(C(=O)C2=C3CCCCC3=C(C(=O)[O-])S2)C(C)C1	REAL300004581322	1	51	0.0	-72.20	381.83	7.07	-65.13
CC(O)C[N@H+]1CCN(C(=O)C2=C3CCCCC3=C(C(=O)[O-])S2)C(C)C1	REAL300004581322	1	51	0.0	-69.13	383.58	7.16	-61.97
O=C([O-])C1=CC=C(C(=O)NC2(C[NH+]3CCN(C4=CC=C(F)C=C4)CC3)CC2)C=C1	REAL300004581393	1	53	0.0	-86.67	410.62	10.10	-76.57
O=C([O-])C1=CC=CC(C(=O)NC2(C[NH+]3CCN(C4=CC=C(F)C=C4)CC3)CC2)=C1	REAL300004581394	1	53	0.0	-97.37	409.20	9.34	-88.03
O=C([O-])C1=CC=CC(C(=O)NC2(C[NH+]3CCN(C4=CC=C(F)C=C4)CC3)CC2)=N1	REAL300004581395	1	52	0.0	-63.82	408.08	8.61	-55.21
O=C([O-])C1=CC(C(=O)NC2(C[NH+]3CCN(C4=CC=C(F)C=C4)CC3)CC2)=CC=N1	REAL300004581396	1	52	0.0	-100.05	405.28	7.57	-92.48
O=C([O-])C1=CC=C(C(=O)NC2(C[NH+]3CCN(C4=CC=C(F)C=C4)CC3)CC2)O1	REAL300004581397	1	50	0.0	-68.82	396.39	8.73	-60.09
O=C([O-])C1=CC=C(C(=O)NC2(C[NH+]3CCN(C4=CC=C(F)C=C4)CC3)CC2)C=N1	REAL300004581398	1	52	0.0	-85.24	406.29	8.38	-76.86
O=C([O-])C1=CC=C(C(=O)NC2(C[NH+]3CCN(C4=CC=C(F)C=C4)CC3)CC2)N=C1	REAL300004581399	1	52	0.0	-73.05	407.37	8.60	-64.45
CC(C)(CC(=O)[O-])CC(=O)NC1(C[NH+]2CCN(C3=CC=C(F)C=C3)CC2)CC1	REAL300004581400	0	58	0.0	-84.29	419.13	9.77	-74.52
O=C([O-])C1=CN=C(C(=O)NC2(C[NH+]3CCN(C4=CC=C(F)C=C4)CC3)CC2)C=N1	REAL300004581401	1	51	0.0	-76.23	402.95	6.74	-69.49
O=C([O-])C1=CC=C(C(=O)NC2(C[NH+]3CCN(C4=CC=C(F)C=C4)CC3)CC2)C=C1	REAL300004581402	1	53	0.0	-86.67	410.62	10.10	-76.57
O=C([O-])[C@@H]1CC[C@H](C(=O)NC2(C[NH+]3CCN(C4=CC=C(F)C=C4)CC3)CC2)C1	REAL300004581403	1	56	0.0	-90.83	417.27	9.88	-80.95
O=C([O-])C1=CC=NC(C(=O)NC2(C[NH+]3CCN(C4=CC=C(F)C=C4)CC3)CC2)=C1	REAL300004581404	1	52	0.0	-82.18	408.01	8.45	-73.73
CC(C)(CC(=O)[O-])CC(=O)NC1(C[NH+]2CCN(C3=CC=C(F)C=C3)CC2)CC1	REAL300004581405	0	58	0.0	-84.29	419.13	9.77	-74.52
O=C([O-])CCCC(=O)NC1(C[NH+]2CCN(C3=CC=C(F)C=C3)CC2)CC1	REAL300004581406	0	52	0.0	-87.48	396.78	8.95	-78.53
CC(CC(=O)[O-])CC(=O)NC1(C[NH+]2CCN(C3=CC=C(F)C=C3)CC2)CC1	REAL300004581407	0	55	0.0	-86.25	409.38	9.39	-76.86
O=C([O-])C1=CC(C(=O)NC2(C[NH+]3CCN(C4=CC=C(F)C=C4)CC3)CC2)=NO1	REAL300004581408	1	49	0.0	-71.84	390.83	7.90	-63.94
O=C([O-])CSCCC(=O)NC1(C[NH+]2CCN(C3=CC=C(F)C=C3)CC2)CC1	REAL300004581409	0	53	0.0	-82.70	419.81	9.53	-73.17
O=C([O-])C1=CC=C(C(=O)NC2(C[NH+]3CCN(C4=CC=C(F)C=C4)CC3)CC2)N=C1	REAL300004581410	1	52	0.0	-73.05	407.37	8.60	-64.45
O=C([O-])COCC(=O)NC1(C[NH+]2CCN(C3=CC=C(F)C=C3)CC2)CC1	REAL300004581411	1	50	0.0	-89.55	388.91	8.03	-81.52
O=C([O-])[C@@H]1CC[C@H](C(=O)NC2(C[NH+]3CCN(C4=CC=C(F)C=C4)CC3)CC2)C1	REAL300004581412	1	56	0.0	-90.83	417.27	9.88	-80.95
O=C([O-])C1=CN=CC(C(=O)NC2(C[NH+]3CCN(C4=CC=C(F)C=C4)CC3)CC2)=C1	REAL300004581413	1	52	0.0	-87.36	406.83	8.29	-79.07
O=C([O-])[C@@H]1CC[C@@H]1C(=O)NC1(C[NH+]2CCN(C3=CC=C(F)C=C3)CC2)CC1	REAL300004581414	1	53	0.0	-91.10	396.66	10.19	-80.91
O=C([O-])[C@@H]1CC[C@@H]1C(=O)NC1(C[NH+]2CCN(C3=CC=C(F)C=C3)CC2)CC1	REAL300004581415	1	53	0.0	-91.10	396.66	10.19	-80.91
O=C([O-])[C@@H]1C[C@@H]1C(=O)NC1(C[NH+]2CCN(C3=CC=C(F)C=C3)CC2)CC1	REAL300004581416	1	50	0.0	-85.75	384.64	8.58	-77.17
CCC(C(=O)[O-])C(=O)NC1(C[NH+]2CCN(C3=CC=C(F)C=C3)CC2)CC1	REAL300004581417	0	52	0.0	-58.22	389.58	8.85	-49.37
CC(C)C(C(=O)[O-])C(=O)NC1(C[NH+]2CCN(C3=CC=C(F)C=C3)CC2)CC1	REAL300004581418	0	55	0.0	-58.05	402.82	9.28	-48.77
O=C([O-])[C@@H]1C[C@H]1C(=O)NC1(C[NH+]2CCN(C3=CC=C(F)C=C3)CC2)CC1	REAL300004581419	1	50	0.0	-80.28	386.79	8.69	-71.59
O=C([O-])[C@H]1C[C@@H](C(=O)NC2(C[NH+]3CCN(C4=CC=C(F)C=C4)CC3)CC2)C1	REAL300004581420	1	53	0.0	-87.08	401.71	9.33	-77.75
CC1(C(=O)[O-])CC(C(=O)NC2(C[NH+]3CCN(C4=CC=C(F)C=C4)CC3)CC2)C1	REAL300004581421	1	56	0.0	-75.01	419.75	9.50	-65.51
O=C([O-])C1=NNC(C(=O)NC2(C[NH+]3CCN(C4=CC=C(F)C=C4)CC3)CC2)=C1	REAL300004581422	1	50	0.0	-90.68	394.27	6.60	-84.08
CCCC(C(=O)[O-])C(=O)NC1(C[NH+]2CCN(C3=CC=C(F)C=C3)CC2)CC1	REAL300004581423	0	55	0.0	-55.60	410.26	9.75	-45.85
O=C([O-])CC1(CC(=O)NC2(C[NH+]3CCN(C4=CC=C(F)C=C4)CC3)CC2)CC1	REAL300004581424	0	56	0.0	-74.59	422.57	10.05	-64.54
COC(C(=O)[O-])C(=O)NC1(C[NH+]2CCN(C3=CC=C(F)C=C3)CC2)CC1	REAL300004581425	1	50	0.0	-61.20	386.01	7.65	-53.55
C[C@]1(C(=O)NC2(C[NH+]3CCN(C4=CC=C(F)C=C4)CC3)CC2)C[C@H]1C(=O)[O-]	REAL300004581426	1	53	0.0	-86.31	407.14	9.16	-77.15
CC(C(=O)[O-])C(=O)NC1(C[NH+]2CCN(C3=CC=C(F)C=C3)CC2)CC1	REAL300004581427	0	49	0.0	-85.57	372.62	8.77	-76.80
CC1(C)[C@H](C(=O)[O-])[C@@H]1C(=O)NC1(C[NH+]2CCN(C3=CC=C(F)C=C3)CC2)CC1	REAL300004581428	1	56	0.0	-76.37	417.20	9.64	-66.73
CC1=C(Cl)C=CC=C1N1CCCN(C(=O)C[N@@H+]2CCCC(C(=O)[O-])C2)CC1	REAL300004581495	0	55	0.0	-47.30	406.99	10.33	-36.97
CC1=C(Cl)C=CC=C1N1CCCN(C(=O)C[N@H+]2CCCC(C(=O)[O-])C2)CC1	REAL300004581495	1	55	0.0	-47.81	408.16	10.36	-37.45
O=C([O-])C1CCC[N@@H+](CC(=O)NCC2(CO)CC3(CCC3)C2)C1	REAL300004581598	0	51	0.0	-49.06	379.72	5.52	-43.54
O=C([O-])C1CCC[N@H+](CC(=O)NCC2(CO)CC3(CCC3)C2)C1	REAL300004581598	1	51	0.0	-45.95	371.81	5.08	-40.87
O=C([O-])C1CCC[N@@H+](CC(=O)NCC2(OCCO)CCOCC2)C1	REAL300004581758	0	52	0.0	-47.87	380.03	2.17	-45.70
O=C([O-])C1CCC[N@H+](CC(=O)NCC2(OCCO)CCOCC2)C1	REAL300004581758	1	52	0.0	-46.30	378.91	1.74	-44.56
O=C([O-])C1CCC[N@H+](CC(=O)N2C3=CC=CC=C3CC2CC2=CC=CC=C2)C1	REAL300004581925	0	54	0.0	-44.93	399.08	13.41	-31.52
O=C([O-])C1CCC[N@@H+](CC(=O)N2C3=CC=CC=C3CC2CC2=CC=CC=C2)C1	REAL300004581925	1	54	0.0	-43.76	393.27	13.07	-30.69
CN1C=CC(C(NC(=O)C[N@@H+]2CCCC(C(=O)[O-])C2)C2=CC=C(Cl)C=C2)=N1	REAL300004582022	0	50	0.0	-51.98	404.53	9.19	-42.79
CN1C=CC(C(NC(=O)C[N@H+]2CCCC(C(=O)[O-])C2)C2=CC=C(Cl)C=C2)=N1	REAL300004582022	1	50	0.0	-49.60	407.29	9.47	-40.13
O=C([O-])C1CCC[N@@H+](CC(=O)NC2(CCO)CCOC2)C1	REAL300004582074	0	45	0.0	-50.43	335.66	1.97	-48.46
O=C([O-])C1CCC[N@H+](CC(=O)NC2(CCO)CCOC2)C1	REAL300004582074	1	45	0.0	-50.49	330.22	2.08	-48.41
CCC(CC)(CCO)NC(=O)C[N@@H+]1CCCC(C(=O)[O-])C1	REAL300004582115	0	49	0.0	-46.99	343.05	4.66	-42.33
CCC(CC)(CCO)NC(=O)C[N@H+]1CCCC(C(=O)[O-])C1	REAL300004582115	1	49	0.0	-45.56	341.87	4.23	-41.33
C[N@H+](CCC1=CC=CC(NC(=O)C2=CC=C(C(=O)[O-])C=C2)=C1)C1CC1	REAL300004582135	0	47	0.0	-68.89	378.97	11.23	-57.66
C[N@@H+](CCC1=CC=CC(NC(=O)C2=CC=C(C(=O)[O-])C=C2)=C1)C1CC1	REAL300004582135	1	47	0.0	-69.53	378.97	11.23	-58.30
C[N@H+](CCC1=CC=CC(NC(=O)C2=CC=CC(OCC(=O)[O-])=C2)=C1)C1CC1	REAL300004582136	0	51	0.0	-72.10	410.06	11.50	-60.60
C[N@@H+](CCC1=CC=CC(NC(=O)C2=CC=CC(OCC(=O)[O-])=C2)=C1)C1CC1	REAL300004582136	1	51	0.0	-72.84	410.19	11.50	-61.34
C[N@H+](CCC1=CC=CC(NC(=O)C2=CC=CC(C(=O)[O-])=C2)=C1)C1CC1	REAL300004582137	0	47	0.0	-89.64	378.98	11.23	-78.41
C[N@@H+](CCC1=CC=CC(NC(=O)C2=CC=CC(C(=O)[O-])=C2)=C1)C1CC1	REAL300004582137	1	47	0.0	-89.60	378.99	11.23	-78.37
C[N@H+](CCC1=CC=CC(NC(=O)C2=CC=C(C(=O)[O-])S2)=C1)C1CC1	REAL300004582138	0	44	0.0	-71.13	373.26	10.40	-60.73
C[N@@H+](CCC1=CC=CC(NC(=O)C2=CC=C(C(=O)[O-])S2)=C1)C1CC1	REAL300004582138	1	44	0.0	-71.41	373.27	10.40	-61.01
C[N@H+](CCC1=CC=CC(NC(=O)C2=CC=CC(C(=O)[O-])=N2)=C1)C1CC1	REAL300004582139	0	46	0.0	-69.15	377.09	9.51	-59.64
C[N@@H+](CCC1=CC=CC(NC(=O)C2=CC=CC(C(=O)[O-])=N2)=C1)C1CC1	REAL300004582139	1	46	0.0	-69.66	377.10	9.51	-60.15
CC(SC1=CC=CC=C1C(=O)NC1=CC=CC(CC[N@H+](C)C2CC2)=C1)C(=O)[O-]	REAL300004582140	0	54	0.0	-86.50	434.03	13.07	-73.43
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CC1C[N@H+](CC(C)(C)O)CCN1C(=O)C1=CC=C(C(=O)[O-])N=C1	REAL300004582415	0	46	0.0	-74.66	343.96	4.80	-69.86
CC1C[N@@H+](CC(C)(C)O)CCN1C(=O)C1=CC=C(C(=O)[O-])N=C1	REAL300004582415	1	46	0.0	-72.73	343.73	4.79	-67.94
CC1C[N@H+](CC(C)(C)O)CCN1C(=O)C1=CC=C(C(=O)[O-])C=N1	REAL300004582416	0	46	0.0	-64.73	344.26	5.93	-58.80
CC1C[N@@H+](CC(C)(C)O)CCN1C(=O)C1=CC=C(C(=O)[O-])C=N1	REAL300004582416	1	46	0.0	-64.86	343.11	5.77	-59.09
CC1C[N@H+](CC(C)(C)O)CCN1C(=O)CC(C)(C)CC(=O)[O-]	REAL300004582417	0	52	0.0	-72.21	361.13	6.66	-65.55
CC1C[N@@H+](CC(C)(C)O)CCN1C(=O)CC(C)(C)CC(=O)[O-]	REAL300004582417	1	52	0.0	-76.11	359.67	6.46	-69.65
CC1C[N@H+](CC(C)(C)O)CCN1C(=O)C1=CC=C(C(=O)[O-])C=C1F	REAL300004582418	0	47	0.0	-74.92	353.94	6.69	-68.23
CC1C[N@@H+](CC(C)(C)O)CCN1C(=O)C1=CC=C(C(=O)[O-])C=C1F	REAL300004582418	1	47	0.0	-74.28	353.06	6.70	-67.58
CC1C[N@H+](CC(C)(C)O)CCN1C(=O)C1=CN=C(C(=O)[O-])C=N1	REAL300004582419	1	45	0.0	-68.19	339.95	4.05	-64.14
CC1C[N@@H+](CC(C)(C)O)CCN1C(=O)C1=CN=C(C(=O)[O-])C=N1	REAL300004582419	1	45	0.0	-66.54	342.12	4.21	-62.33
CC1C[N@H+](CC(C)(C)O)CCN1C(=O)[C@H]1CC[C@H](C(=O)[O-])CC1	REAL300004582420	0	53	0.0	-75.09	372.95	7.06	-68.03
CC1C[N@@H+](CC(C)(C)O)CCN1C(=O)[C@H]1CC[C@H](C(=O)[O-])CC1	REAL300004582420	1	53	0.0	-77.84	371.16	7.00	-70.84
CC1C[N@H+](CC(C)(C)O)CCN1C(=O)C1CCC(C(=O)[O-])CC1	REAL300004582421	0	53	0.0	-82.52	364.88	6.91	-75.61
CC1C[N@@H+](CC(C)(C)O)CCN1C(=O)C1CCC(C(=O)[O-])CC1	REAL300004582421	1	53	0.0	-82.64	366.51	7.00	-75.64
CC1C[N@H+](CC(C)(C)O)CCN1C(=O)CC1=CC=C(C(=O)[O-])C=C1	REAL300004582422	0	50	0.0	-90.62	374.86	7.72	-82.90
CC1C[N@@H+](CC(C)(C)O)CCN1C(=O)CC1=CC=C(C(=O)[O-])C=C1	REAL300004582422	1	50	0.0	-88.34	374.85	7.72	-80.62
CC1C[N@H+](CC(C)(C)O)CCN1C(=O)CN1C=C(C(=O)[O-])N=N1	REAL300004582423	0	46	0.0	-92.43	351.90	3.67	-88.76
CC1C[N@@H+](CC(C)(C)O)CCN1C(=O)CN1C=C(C(=O)[O-])N=N1	REAL300004582423	1	46	0.0	-91.39	351.80	3.69	-87.70
CC1=NC(C(=O)N2CC[N@@H+](CC(C)(C)O)CC2C)=CC=C1C(=O)[O-]	REAL300004582424	0	49	0.0	-63.12	360.95	6.30	-56.82
CC1=NC(C(=O)N2CC[N@H+](CC(C)(C)O)CC2C)=CC=C1C(=O)[O-]	REAL300004582424	1	49	0.0	-64.98	360.94	6.26	-58.72
CC1C[N@H+](CC(C)(C)O)CCN1C(=O)C1=CC(Br)=CC(C(=O)[O-])=C1	REAL300004582425	0	47	0.0	-76.60	369.97	7.26	-69.34
CC1C[N@@H+](CC(C)(C)O)CCN1C(=O)C1=CC(Br)=CC(C(=O)[O-])=C1	REAL300004582425	1	47	0.0	-77.06	369.16	7.23	-69.83
CC1C[N@H+](CC(C)(C)O)CCN1C(=O)C1=CC=C(C(=O)[O-])C=C1	REAL300004582426	0	47	0.0	-72.89	349.17	6.83	-66.06
CC1C[N@@H+](CC(C)(C)O)CCN1C(=O)C1=CC=C(C(=O)[O-])C=C1	REAL300004582426	1	47	0.0	-74.67	350.08	6.85	-67.82
CC1C[N@H+](CC(C)(C)O)CCN1C(=O)[C@H]1CC[C@@H](C(=O)[O-])C1	REAL300004582427	0	50	0.0	-83.24	355.88	6.58	-76.66
CC1C[N@@H+](CC(C)(C)O)CCN1C(=O)[C@H]1CC[C@@H](C(=O)[O-])C1	REAL300004582427	1	50	0.0	-82.36	356.82	6.63	-75.73
CC1C[N@H+](CC(C)(C)O)CCN1C(=O)C1=CC=CC(CC(=O)[O-])=C1	REAL300004582428	0	50	0.0	-81.82	371.52	7.62	-74.20
CC1C[N@@H+](CC(C)(C)O)CCN1C(=O)C1=CC=CC(CC(=O)[O-])=C1	REAL300004582428	1	50	0.0	-80.67	369.89	7.40	-73.27
CC1C[N@H+](CC(C)(C)O)CCN1C(=O)C1=C(CC(=O)[O-])OC=C1	REAL300004582429	1	47	0.0	-71.99	349.93	5.84	-66.15
CC1C[N@@H+](CC(C)(C)O)CCN1C(=O)C1=C(CC(=O)[O-])OC=C1	REAL300004582429	1	47	0.0	-82.52	350.28	5.67	-76.85
CC1=COC(CC(=O)[O-])=C1C(=O)N1CC[N@@H+](CC(C)(C)O)CC1C	REAL300004582430	1	50	0.0	-79.10	380.08	6.53	-72.57
CC1=COC(CC(=O)[O-])=C1C(=O)N1CC[N@H+](CC(C)(C)O)CC1C	REAL300004582430	1	50	0.0	-73.60	381.85	6.70	-66.90
CC1C[N@H+](CC(C)(C)O)CCN1C(=O)C1=CC(C(=O)[O-])=CC=N1	REAL300004582431	0	46	0.0	-73.59	344.74	5.76	-67.83
CC1C[N@@H+](CC(C)(C)O)CCN1C(=O)C1=CC(C(=O)[O-])=CC=N1	REAL300004582431	1	46	0.0	-74.01	344.88	5.79	-68.22
CC1C[N@H+](CC(C)(C)O)CCN1C(=O)CC1CCC(C(=O)[O-])CC1	REAL300004582432	0	56	0.0	-82.54	396.77	8.18	-74.36
CC1C[N@@H+](CC(C)(C)O)CCN1C(=O)CC1CCC(C(=O)[O-])CC1	REAL300004582432	1	56	0.0	-72.01	388.21	7.80	-64.21
CC1C[N@H+](CC(C)(C)O)CCN1C(=O)CC(C)(C)CC(=O)[O-]	REAL300004582433	0	52	0.0	-72.21	361.13	6.66	-65.55
CC1C[N@@H+](CC(C)(C)O)CCN1C(=O)CC(C)(C)CC(=O)[O-]	REAL300004582433	1	52	0.0	-76.11	359.67	6.46	-69.65
CC(CC(=O)[O-])CC(=O)N1CC[N@H+](CC(C)(C)O)CC1C	REAL300004582434	0	49	0.0	-76.06	351.64	6.31	-69.75
CC(CC(=O)[O-])CC(=O)N1CC[N@@H+](CC(C)(C)O)CC1C	REAL300004582434	1	49	0.0	-76.26	351.38	6.30	-69.96
CC1C[N@H+](CC(C)(C)O)CCN1C(=O)C1=CC=NC2=C(C(=O)[O-])C=NN21	REAL300004582435	0	49	0.0	-80.45	370.27	6.22	-74.23
CC1C[N@@H+](CC(C)(C)O)CCN1C(=O)C1=CC=NC2=C(C(=O)[O-])C=NN21	REAL300004582435	1	49	0.0	-77.09	370.15	6.25	-70.84
CC1C[N@H+](CC(C)(C)O)CCN1C(=O)C1=C(CC(=O)[O-])C2=CC=CC=C2N1	REAL300004582436	0	54	0.0	-76.56	400.98	8.13	-68.43
CC1C[N@@H+](CC(C)(C)O)CCN1C(=O)C1=C(CC(=O)[O-])C2=CC=CC=C2N1	REAL300004582436	1	54	0.0	-76.13	399.54	7.92	-68.21
CC1C[N@H+](CC(C)(C)O)CCN1C(=O)C1=NOC(C(=O)[O-])=C1	REAL300004582437	1	43	0.0	-62.76	328.02	4.90	-57.86
CC1C[N@@H+](CC(C)(C)O)CCN1C(=O)C1=NOC(C(=O)[O-])=C1	REAL300004582437	1	43	0.0	-63.64	328.39	4.89	-58.75
CC1C[N@H+](CC(C)(C)O)CCN1C(=O)CC1CCCC2=CC=C(C(=O)[O-])C=C21	REAL300004582438	0	60	0.0	-68.29	428.89	9.97	-58.32
CC1C[N@@H+](CC(C)(C)O)CCN1C(=O)CC1CCCC2=CC=C(C(=O)[O-])C=C21	REAL300004582438	1	60	0.0	-69.34	429.53	9.93	-59.41
CC1=C(C(=O)N2CC[N@@H+](CC(C)(C)O)CC2C)C=C(C(=O)[O-])O1	REAL300004582439	0	47	0.0	-66.72	355.36	6.14	-60.58
CC1=C(C(=O)N2CC[N@H+](CC(C)(C)O)CC2C)C=C(C(=O)[O-])O1	REAL300004582439	1	47	0.0	-68.40	351.65	5.91	-62.49
CC1=C(C(=O)[O-])OC(C(=O)N2CC[N@@H+](CC(C)(C)O)CC2C)=C1	REAL300004582440	1	47	0.0	-59.90	353.46	6.22	-53.68
CC1=C(C(=O)[O-])OC(C(=O)N2CC[N@H+](CC(C)(C)O)CC2C)=C1	REAL300004582440	1	47	0.0	-62.77	349.86	5.93	-56.84
CC1C[N@H+](CC(C)(C)O)CCN1C(=O)CN1C=C(C(=O)[O-])C=N1	REAL300004582441	0	47	0.0	-85.26	358.70	5.32	-79.94
CC1C[N@@H+](CC(C)(C)O)CCN1C(=O)CN1C=C(C(=O)[O-])C=N1	REAL300004582441	1	47	0.0	-85.17	358.70	5.33	-79.84
CC1C[N@H+](CC(C)(C)O)CCN1C(=O)C1=CC=C(C=CC(=O)[O-])O1	REAL300004582442	1	48	0.0	-67.22	366.70	6.66	-60.56
CC1C[N@@H+](CC(C)(C)O)CCN1C(=O)C1=CC=C(C=CC(=O)[O-])O1	REAL300004582442	1	48	0.0	-63.05	366.80	6.55	-56.50
CC1C[N@H+](CC(C)(C)O)CCN1C(=O)C1=CC=C(OCC(=O)[O-])C=C1	REAL300004582443	0	51	0.0	-75.30	380.26	7.14	-68.16
CC1C[N@@H+](CC(C)(C)O)CCN1C(=O)C1=CC=C(OCC(=O)[O-])C=C1	REAL300004582443	1	51	0.0	-75.87	378.93	6.93	-68.94
CC1C[N@H+](CC(C)(C)O)CCN1C(=O)CCSCC(=O)[O-]	REAL300004582444	0	47	0.0	-72.79	361.90	6.42	-66.37
CC1C[N@@H+](CC(C)(C)O)CCN1C(=O)CCSCC(=O)[O-]	REAL300004582444	1	47	0.0	-72.95	360.09	6.24	-66.71
CC1C[N@H+](CC(C)(C)O)CCN1C(=O)C1=CC=C(C(=O)[O-])C=N1	REAL300004582445	0	46	0.0	-64.73	344.26	5.93	-58.80
CC1C[N@@H+](CC(C)(C)O)CCN1C(=O)C1=CC=C(C(=O)[O-])C=N1	REAL300004582445	1	46	0.0	-64.86	343.11	5.77	-59.09
CC1C[N@H+](CC(C)(C)O)CCN1C(=O)C1=CC(C(=O)[O-])=NN1C	REAL300004582446	0	47	0.0	-73.91	349.24	4.51	-69.40
CC1C[N@@H+](CC(C)(C)O)CCN1C(=O)C1=CC(C(=O)[O-])=NN1C	REAL300004582446	1	47	0.0	-71.92	349.92	4.38	-67.54
C[C@@H]1C[C@H](C(=O)N2CC[N@H+](CC(C)(C)O)CC2C)O[C@H]1C(=O)[O-]	REAL300004582447	0	51	0.0	-82.87	369.31	6.22	-76.65
C[C@@H]1C[C@H](C(=O)N2CC[N@@H+](CC(C)(C)O)CC2C)O[C@H]1C(=O)[O-]	REAL300004582447	1	51	0.0	-80.17	368.17	6.22	-73.95
CC1C[N@H+](CC(C)(C)O)CCN1C(=O)C1=CC=C(CC(=O)[O-])C=C1	REAL300004582448	0	50	0.0	-69.13	371.34	7.60	-61.53
CC1C[N@@H+](CC(C)(C)O)CCN1C(=O)C1=CC=C(CC(=O)[O-])C=C1	REAL300004582448	1	50	0.0	-74.05	372.25	7.62	-66.43
CC1C[N@H+](CC(C)(C)O)CCN1C(=O)C1=CC=C(C=CC(=O)[O-])C=C1	REAL300004582449	0	51	0.0	-76.58	383.85	8.19	-68.39
CC1C[N@@H+](CC(C)(C)O)CCN1C(=O)C1=CC=C(C=CC(=O)[O-])C=C1	REAL300004582449	1	51	0.0	-77.66	380.01	7.93	-69.73
CC1C[N@H+](CC(C)(C)O)CCN1C(=O)C=CC1=CC(C(=O)[O-])=CO1	REAL300004582450	0	48	0.0	-76.24	370.16	6.65	-69.59
CC1C[N@@H+](CC(C)(C)O)CCN1C(=O)C=CC1=CC(C(=O)[O-])=CO1	REAL300004582450	1	48	0.0	-76.90	368.09	6.47	-70.43
CC1C[N@H+](CC(C)(C)O)CCN1C(=O)COCC1=C(C(=O)[O-])N=CO1	REAL300004582451	0	50	0.0	-82.63	384.75	2.99	-79.64
CC1C[N@@H+](CC(C)(C)O)CCN1C(=O)COCC1=C(C(=O)[O-])N=CO1	REAL300004582451	1	50	0.0	-86.98	384.75	3.01	-83.97
CC1C[N@H+](CC(C)(C)O)CCN1C(=O)C=CC1=CC=C(C(=O)[O-])O1	REAL300004582452	0	48	0.0	-67.78	371.71	6.98	-60.80
CC1C[N@@H+](CC(C)(C)O)CCN1C(=O)C=CC1=CC=C(C(=O)[O-])O1	REAL300004582452	1	48	0.0	-69.08	369.98	6.82	-62.26
CC1C[N@H+](CC(C)(C)O)CCN1C(=O)[C@H]1CC[C@@H](C(=O)[O-])C1	REAL300004582453	0	50	0.0	-83.24	355.88	6.58	-76.66
CC1C[N@@H+](CC(C)(C)O)CCN1C(=O)[C@H]1CC[C@@H](C(=O)[O-])C1	REAL300004582453	1	50	0.0	-82.36	356.82	6.63	-75.73
CC1=CC=C(C(=O)N2CC[N@@H+](CC(C)(C)O)CC2C)C=C1C(=O)[O-]	REAL300004582454	0	50	0.0	-85.96	363.26	7.17	-78.79
CC1=CC=C(C(=O)N2CC[N@H+](CC(C)(C)O)CC2C)C=C1C(=O)[O-]	REAL300004582454	1	50	0.0	-83.02	363.78	7.12	-75.90
CC1C[N@H+](CC(C)(C)O)CCN1C(=O)C1=CN=CC(C(=O)[O-])=C1	REAL300004582455	0	46	0.0	-76.69	344.38	4.97	-71.72
CC1C[N@@H+](CC(C)(C)O)CCN1C(=O)C1=CN=CC(C(=O)[O-])=C1	REAL300004582455	1	46	0.0	-80.17	343.22	4.78	-75.39
CC1=NC=C(C(=O)[O-])C=C1C(=O)N1CC[N@@H+](CC(C)(C)O)CC1C	REAL300004582456	0	49	0.0	-63.60	363.24	5.54	-58.06
CC1=NC=C(C(=O)[O-])C=C1C(=O)N1CC[N@H+](CC(C)(C)O)CC1C	REAL300004582456	1	49	0.0	-63.78	364.92	5.49	-58.29
CC1C[N@H+](CC(C)(C)O)CCN1C(=O)CN1C=CC(C(=O)[O-])=N1	REAL300004582457	0	47	0.0	-98.34	358.15	5.35	-92.99
CC1C[N@@H+](CC(C)(C)O)CCN1C(=O)CN1C=CC(C(=O)[O-])=N1	REAL300004582457	1	47	0.0	-97.69	358.31	5.36	-92.33
CC1C[N@H+](CC(C)(C)O)CCN1C(=O)CCCN1C=CC(C(=O)[O-])=N1	REAL300004582458	0	53	0.0	-97.43	401.66	6.76	-90.67
CC1C[N@@H+](CC(C)(C)O)CCN1C(=O)CCCN1C=CC(C(=O)[O-])=N1	REAL300004582458	1	53	0.0	-95.34	399.93	6.56	-88.78
CC1C[N@H+](CC(C)(C)O)CCN1C(=O)[C@H]1CC[C@@H](CCC(=O)[O-])O1	REAL300004582459	0	54	0.0	-87.13	390.95	6.69	-80.44
CC1C[N@@H+](CC(C)(C)O)CCN1C(=O)[C@H]1CC[C@@H](CCC(=O)[O-])O1	REAL300004582459	1	54	0.0	-86.13	391.86	7.01	-79.12
CC1C[N@H+](CC(C)(C)O)CCN1C(=O)CC[C@@H]1C[C@H](C(=O)[O-])CO1	REAL300004582460	0	54	0.0	-77.44	393.98	6.07	-71.37
CC1C[N@@H+](CC(C)(C)O)CCN1C(=O)CC[C@@H]1C[C@H](C(=O)[O-])CO1	REAL300004582460	1	54	0.0	-73.80	392.38	5.85	-67.95
CC1=C(C(=O)N2CC[N@@H+](CC(C)(C)O)CC2C)OC(C(=O)[O-])=C1	REAL300004582461	1	47	0.0	-60.34	351.33	6.05	-54.29
CC1=C(C(=O)N2CC[N@H+](CC(C)(C)O)CC2C)OC(C(=O)[O-])=C1	REAL300004582461	1	47	0.0	-62.49	351.42	6.01	-56.48
CC1C[N@H+](CC(C)(C)O)CCN1C(=O)[C@@H]1C2C=CC(CC2)[C@@H]1C(=O)[O-]	REAL300004582462	0	55	0.0	-65.07	379.42	8.34	-56.73
CC1C[N@@H+](CC(C)(C)O)CCN1C(=O)[C@@H]1C2C=CC(CC2)[C@@H]1C(=O)[O-]	REAL300004582462	1	55	0.0	-52.07	378.38	8.15	-43.92
CC(C)C(C(=O)[O-])C(=O)N1CC[N@H+](CC(C)(C)O)CC1C	REAL300004582463	0	49	0.0	-60.00	348.63	6.04	-53.96
CC(C)C(C(=O)[O-])C(=O)N1CC[N@@H+](CC(C)(C)O)CC1C	REAL300004582463	1	49	0.0	-60.31	342.95	5.99	-54.32
CC1C[N@H+](CC(C)(C)O)CCN1C(=O)[C@H]1CCCC[C@H]1C(=O)[O-]	REAL300004582464	0	53	0.0	-70.24	361.22	7.32	-62.92
CC1C[N@@H+](CC(C)(C)O)CCN1C(=O)[C@H]1CCCC[C@H]1C(=O)[O-]	REAL300004582464	1	53	0.0	-69.77	360.49	7.58	-62.19
CC1CN(CC(C)(C)O)CCN1C(=O)C[N@@H+]1CCCC(C(=O)[O-])C1	REAL300004582465	1	55	0.0	-48.32	376.65	4.73	-43.59
CC1CN(CC(C)(C)O)CCN1C(=O)C[N@H+]1CCCC(C(=O)[O-])C1	REAL300004582465	1	55	0.0	-43.00	384.83	5.02	-37.98
CC1C[N@H+](CC(C)(C)O)CCN1C(=O)C1=C(CC(=O)[O-])C2=CC=CC=C2N1	REAL300004582466	0	54	0.0	-76.56	400.98	8.13	-68.43
CC1C[N@@H+](CC(C)(C)O)CCN1C(=O)C1=C(CC(=O)[O-])C2=CC=CC=C2N1	REAL300004582466	1	54	0.0	-76.13	399.54	7.92	-68.21
CC1C[N@H+](CC(C)(C)O)CCN1C(=O)CN1C=C(C(=O)[O-])C2=CC=CC=C21	REAL300004582467	0	54	0.0	-95.54	408.24	9.10	-86.44
CC1C[N@@H+](CC(C)(C)O)CCN1C(=O)CN1C=C(C(=O)[O-])C2=CC=CC=C21	REAL300004582467	1	54	0.0	-95.15	408.24	9.14	-86.01
CC1C[N@H+](CC(C)(C)O)CCN1C(=O)C1CC2(CC2C(=O)[O-])C1	REAL300004582468	0	51	0.0	-64.42	372.13	7.35	-57.07
CC1C[N@@H+](CC(C)(C)O)CCN1C(=O)C1CC2(CC2C(=O)[O-])C1	REAL300004582468	1	51	0.0	-66.85	372.19	7.39	-59.46
CC(C)[C@@]1(C(=O)[O-])C[C@@H]1C(=O)N1CC[N@H+](CC(C)(C)O)CC1C	REAL300004582469	0	53	0.0	-85.00	378.76	7.93	-77.07
CC(C)[C@@]1(C(=O)[O-])C[C@@H]1C(=O)N1CC[N@@H+](CC(C)(C)O)CC1C	REAL300004582469	1	53	0.0	-85.19	380.31	7.94	-77.25
CC1=CC=C(C(=O)[O-])C=C1C(=O)N1CC[N@@H+](CC(C)(C)O)CC1C	REAL300004582470	0	50	0.0	-68.40	369.83	7.54	-60.86
CC1=CC=C(C(=O)[O-])C=C1C(=O)N1CC[N@H+](CC(C)(C)O)CC1C	REAL300004582470	1	50	0.0	-63.10	368.36	7.32	-55.78
CC1C[N@H+](CC(C)(C)O)CCN1C(=O)C1CC(C)(C(=O)[O-])C1	REAL300004582471	0	50	0.0	-77.18	361.09	6.43	-70.75
CC1C[N@@H+](CC(C)(C)O)CCN1C(=O)C1CC(C)(C(=O)[O-])C1	REAL300004582471	1	50	0.0	-76.29	352.71	6.23	-70.06
CC1C[N@H+](CC(C)(C)O)CCN1C(=O)C1=CC(C(=O)[O-])=NN1	REAL300004582472	0	44	0.0	-80.61	331.23	3.54	-77.07
CC1C[N@@H+](CC(C)(C)O)CCN1C(=O)C1=CC(C(=O)[O-])=NN1	REAL300004582472	1	44	0.0	-78.84	331.40	3.53	-75.31
CC1=C(C(=O)[O-])C=NC=C1C(=O)N1CC[N@@H+](CC(C)(C)O)CC1C	REAL300004582473	0	49	0.0	-71.99	358.75	5.40	-66.59
CC1=C(C(=O)[O-])C=NC=C1C(=O)N1CC[N@H+](CC(C)(C)O)CC1C	REAL300004582473	1	49	0.0	-71.67	359.38	5.39	-66.28
CCCC(C(=O)[O-])C(=O)N1CC[N@H+](CC(C)(C)O)CC1C	REAL300004582474	0	49	0.0	-60.11	354.08	6.24	-53.87
CCCC(C(=O)[O-])C(=O)N1CC[N@@H+](CC(C)(C)O)CC1C	REAL300004582474	1	49	0.0	-60.06	354.09	6.24	-53.82
CC1=CC(C(=O)[O-])=CC=C1C(=O)N1CC[N@@H+](CC(C)(C)O)CC1C	REAL300004582475	0	50	0.0	-73.03	369.94	7.34	-65.69
CC1=CC(C(=O)[O-])=CC=C1C(=O)N1CC[N@H+](CC(C)(C)O)CC1C	REAL300004582475	1	50	0.0	-74.10	369.38	7.34	-66.76
CC1C[N@H+](CC(C)(C)O)CCN1C(=O)C1=CC=C(C(=O)[O-])C=C1Cl	REAL300004582476	0	47	0.0	-73.87	361.66	7.13	-66.74
CC1C[N@@H+](CC(C)(C)O)CCN1C(=O)C1=CC=C(C(=O)[O-])C=C1Cl	REAL300004582476	1	47	0.0	-72.40	361.34	7.12	-65.28
CC1C[N@H+](CC(C)(C)O)CCN1C(=O)C1CC2(CC(C(=O)[O-])C2)C1	REAL300004582477	0	54	0.0	-76.06	390.39	7.84	-68.22
CC1C[N@@H+](CC(C)(C)O)CCN1C(=O)C1CC2(CC(C(=O)[O-])C2)C1	REAL300004582477	1	54	0.0	-77.90	390.69	7.88	-70.02
COC1=CC(C(=O)[O-])=NC(C(=O)N2CC[N@H+](CC(C)(C)O)CC2C)=C1	REAL300004582478	0	50	0.0	-50.89	375.14	5.06	-45.83
COC1=CC(C(=O)[O-])=NC(C(=O)N2CC[N@@H+](CC(C)(C)O)CC2C)=C1	REAL300004582478	1	50	0.0	-56.84	374.97	5.09	-51.75
CC1C[N@H+](CC(C)(C)O)CCN1C(=O)C1=CC=C(C(=O)[O-])N1C	REAL300004582479	0	48	0.0	-75.59	349.90	6.01	-69.58
CC1C[N@@H+](CC(C)(C)O)CCN1C(=O)C1=CC=C(C(=O)[O-])N1C	REAL300004582479	1	48	0.0	-77.24	350.62	5.92	-71.32
CC1C[N@H+](CC(C)(C)O)CCN1C(=O)C1=CC=C(CCC(=O)[O-])C=C1	REAL300004582480	0	53	0.0	-74.10	392.74	8.41	-65.69
CC1C[N@@H+](CC(C)(C)O)CCN1C(=O)C1=CC=C(CCC(=O)[O-])C=C1	REAL300004582480	1	53	0.0	-72.53	393.65	8.44	-64.09
CC1C[N@H+](CC(C)(C)O)CCN1C(=O)CC1(CC(=O)[O-])CC1	REAL300004582481	0	50	0.0	-68.34	363.25	6.76	-61.58
CC1C[N@@H+](CC(C)(C)O)CCN1C(=O)CC1(CC(=O)[O-])CC1	REAL300004582481	1	50	0.0	-63.11	363.08	7.18	-55.93
CC1C[N@H+](CC(C)(C)O)CCN1C(=O)C1CC2(C1)C(C(=O)[O-])C2(F)F	REAL300004582482	0	51	0.0	-62.12	383.82	7.51	-54.61
CC1C[N@@H+](CC(C)(C)O)CCN1C(=O)C1CC2(C1)C(C(=O)[O-])C2(F)F	REAL300004582482	1	51	0.0	-74.72	385.83	7.69	-67.03
CC1C[N@H+](CC(C)(C)O)CCN1C(=O)C1=CSC(C(=O)[O-])=N1	REAL300004582483	1	43	0.0	-53.87	338.70	4.87	-49.00
CC1C[N@@H+](CC(C)(C)O)CCN1C(=O)C1=CSC(C(=O)[O-])=N1	REAL300004582483	1	43	0.0	-54.68	335.18	4.66	-50.02
CC1=C(C(=O)N2CC[N@@H+](CC(C)(C)O)CC2C)C=C(C(=O)[O-])S1	REAL300004582484	0	47	0.0	-62.69	358.64	6.60	-56.09
CC1=C(C(=O)N2CC[N@H+](CC(C)(C)O)CC2C)C=C(C(=O)[O-])S1	REAL300004582484	1	47	0.0	-62.04	358.49	6.51	-55.53
CC1C[N@H+](CC(C)(C)O)CCN1C(=O)C1=CC2=C(SC(C(=O)[O-])=C2)S1	REAL300004582485	1	47	0.0	-79.52	378.25	7.39	-72.13
CC1C[N@@H+](CC(C)(C)O)CCN1C(=O)C1=CC2=C(SC(C(=O)[O-])=C2)S1	REAL300004582485	1	47	0.0	-80.37	376.65	7.18	-73.19
COC1=CC(C(=O)[O-])=C(Cl)C(C(=O)N2CC[N@H+](CC(C)(C)O)CC2C)=C1	REAL300004582486	0	51	0.0	-78.12	386.59	6.29	-71.83
COC1=CC(C(=O)[O-])=C(Cl)C(C(=O)N2CC[N@@H+](CC(C)(C)O)CC2C)=C1	REAL300004582486	1	51	0.0	-79.07	386.24	6.30	-72.77
CC1C[N@H+](CC(C)(C)O)CCN1C(=O)C1=CC2=C(C(=O)[O-])C=CC=C2S1	REAL300004582487	1	50	0.0	-88.94	381.50	7.86	-81.08
CC1C[N@@H+](CC(C)(C)O)CCN1C(=O)C1=CC2=C(C(=O)[O-])C=CC=C2S1	REAL300004582487	1	50	0.0	-81.04	384.37	8.02	-73.02
CC1C[N@H+](CC(C)(C)O)CCN1C(=O)CCC1=CC=CN=C1C(=O)[O-]	REAL300004582488	0	52	0.0	-79.05	385.60	6.71	-72.34
CC1C[N@@H+](CC(C)(C)O)CCN1C(=O)CCC1=CC=CN=C1C(=O)[O-]	REAL300004582488	1	52	0.0	-77.02	383.47	6.52	-70.50
CC1C[N@H+](CC(C)(C)O)CCN1C(=O)/C=C/C1=CC=C(C(=O)[O-])C=C1	REAL300004582489	0	51	0.0	-80.97	385.23	8.42	-72.55
CC1C[N@@H+](CC(C)(C)O)CCN1C(=O)/C=C/C1=CC=C(C(=O)[O-])C=C1	REAL300004582489	1	51	0.0	-80.38	385.38	8.41	-71.97
CC1C[N@H+](CC(C)(C)O)CCN1C(=O)C1=CC2=C(N1)C(C(=O)[O-])=CS2	REAL300004582490	0	48	0.0	-66.07	373.41	6.43	-59.64
CC1C[N@@H+](CC(C)(C)O)CCN1C(=O)C1=CC2=C(N1)C(C(=O)[O-])=CS2	REAL300004582490	1	48	0.0	-61.03	372.52	6.27	-54.76
CC1C[N@H+](CC(C)(C)O)CCN1C(=O)C1=CC2=C(C=C(C(=O)[O-])S2)N1	REAL300004582491	0	48	0.0	-77.09	373.51	6.60	-70.49
CC1C[N@@H+](CC(C)(C)O)CCN1C(=O)C1=CC2=C(C=C(C(=O)[O-])S2)N1	REAL300004582491	1	48	0.0	-77.87	372.25	6.41	-71.46
CC1C[N@H+](CC(C)(C)O)CCN1C(=O)C1=CC2=C(N1)C(C(=O)[O-])=CO2	REAL300004582492	0	48	0.0	-64.66	364.64	5.61	-59.05
CC1C[N@@H+](CC(C)(C)O)CCN1C(=O)C1=CC2=C(N1)C(C(=O)[O-])=CO2	REAL300004582492	1	48	0.0	-65.38	363.37	5.39	-59.99
CC1=C(C(=O)[O-])C=CC=C1C(=O)N1CC[N@@H+](CC(C)(C)O)CC1C	REAL300004582493	0	50	0.0	-77.90	363.14	7.14	-70.76
CC1=C(C(=O)[O-])C=CC=C1C(=O)N1CC[N@H+](CC(C)(C)O)CC1C	REAL300004582493	1	50	0.0	-76.28	363.92	7.16	-69.12
CC1C[N@H+](CC(C)(C)O)CCN1C(=O)C=CC1=CC=C(C(=O)[O-])N=C1	REAL300004582494	0	50	0.0	-80.99	381.25	6.64	-74.35
CC1C[N@@H+](CC(C)(C)O)CCN1C(=O)C=CC1=CC=C(C(=O)[O-])N=C1	REAL300004582494	1	50	0.0	-81.58	379.68	6.42	-75.16
CC1C[N@H+](CC(C)(C)O)CCN1C(=O)C1=CC(C(=O)[O-])=CS1	REAL300004582495	1	44	0.0	-83.19	339.80	5.61	-77.58
CC1C[N@@H+](CC(C)(C)O)CCN1C(=O)C1=CC(C(=O)[O-])=CS1	REAL300004582495	1	44	0.0	-79.45	341.07	5.68	-73.77
CC1C[N@H+](CC(C)(C)O)CCN1C(=O)[C@@H]1[C@H]2CC[C@H](O2)[C@@H]1C(=O)[O-]	REAL300004582496	0	52	0.0	-75.46	371.03	5.35	-70.11
CC1C[N@@H+](CC(C)(C)O)CCN1C(=O)[C@@H]1[C@H]2CC[C@H](O2)[C@@H]1C(=O)[O-]	REAL300004582496	1	52	0.0	-63.37	369.13	5.91	-57.46
CC1C[N@H+](CC(C)(C)O)CCN1C(=O)C1=CC=CC2=C(C(=O)[O-])C=CC=C12	REAL300004582497	0	53	0.0	-79.50	388.61	8.77	-70.73
CC1C[N@@H+](CC(C)(C)O)CCN1C(=O)C1=CC=CC2=C(C(=O)[O-])C=CC=C12	REAL300004582497	1	53	0.0	-79.05	389.35	8.74	-70.31
CC(C)[C@]1(C(=O)N2CC[N@H+](CC(C)(C)O)CC2C)C[C@H]1C(=O)[O-]	REAL300004582498	0	53	0.0	-58.74	373.53	7.01	-51.73
CC(C)[C@]1(C(=O)N2CC[N@@H+](CC(C)(C)O)CC2C)C[C@H]1C(=O)[O-]	REAL300004582498	1	53	0.0	-78.44	366.82	7.04	-71.40
CC1=CC(C(=O)[O-])=CC=C1CC(=O)N1CC[N@@H+](CC(C)(C)O)CC1C	REAL300004582499	0	53	0.0	-87.64	393.33	8.39	-79.25
CC1=CC(C(=O)[O-])=CC=C1CC(=O)N1CC[N@H+](CC(C)(C)O)CC1C	REAL300004582499	1	53	0.0	-92.21	391.75	8.27	-83.94
CC1C[N@H+](CC(C)(C)O)CCN1C(=O)CC1=CC(C(=O)[O-])=CS1	REAL300004582500	0	47	0.0	-82.82	368.19	7.04	-75.78
CC1C[N@@H+](CC(C)(C)O)CCN1C(=O)CC1=CC(C(=O)[O-])=CS1	REAL300004582500	1	47	0.0	-86.37	366.44	6.83	-79.54
CC1C[N@H+](CC(C)(C)O)CCN1C(=O)CC1=CC=C(C(=O)[O-])C(F)=C1	REAL300004582501	0	50	0.0	-91.07	381.17	7.94	-83.13
CC1C[N@@H+](CC(C)(C)O)CCN1C(=O)CC1=CC=C(C(=O)[O-])C(F)=C1	REAL300004582501	1	50	0.0	-91.10	379.43	7.77	-83.33
CC1C[N@H+](CC(C)(C)O)CCN1C(=O)[C@H]1[C@@H](C(=O)[O-])C1(C)C	REAL300004582502	0	50	0.0	-75.39	357.71	6.73	-68.66
CC1C[N@@H+](CC(C)(C)O)CCN1C(=O)[C@H]1[C@@H](C(=O)[O-])C1(C)C	REAL300004582502	1	50	0.0	-63.99	356.50	6.58	-57.41
CC1C[N@H+](CC(C)(C)O)CCN1C(=O)C1=C2CCCCC2=C(C(=O)[O-])S1	REAL300004582503	1	54	0.0	-70.99	398.97	8.35	-62.64
CC1C[N@@H+](CC(C)(C)O)CCN1C(=O)C1=C2CCCCC2=C(C(=O)[O-])S1	REAL300004582503	1	54	0.0	-69.35	396.72	8.17	-61.18
CC(CO)N(CC1CCC1)C(=O)C[N@@H+]1CCCC(C(=O)[O-])C1	REAL300004582546	0	50	0.0	-46.22	358.37	6.55	-39.67
CC(CO)N(CC1CCC1)C(=O)C[N@H+]1CCCC(C(=O)[O-])C1	REAL300004582546	1	50	0.0	-41.54	357.25	6.11	-35.43
CN(CC1=NC=NN1CC(F)F)C(=O)C[N@@H+]1CCCC(C(=O)[O-])C1	REAL300004582703	0	45	0.0	-52.60	360.96	8.72	-43.88
CN(CC1=NC=NN1CC(F)F)C(=O)C[N@H+]1CCCC(C(=O)[O-])C1	REAL300004582703	1	45	0.0	-54.75	359.73	8.88	-45.87
CCOC1=CC=CC(CCNC(=O)C[N@@H+]2CCCC(C(=O)[O-])C2)=N1	REAL300004582831	0	49	0.0	-54.06	380.22	5.85	-48.21
CCOC1=CC=CC(CCNC(=O)C[N@H+]2CCCC(C(=O)[O-])C2)=N1	REAL300004582831	1	49	0.0	-53.11	386.45	5.87	-47.24
COC1CN(C(=O)C[N@@H+]2CCCC(C(=O)[O-])C2)C(C)(CO)C1	REAL300004583034	0	48	0.0	-49.17	347.62	5.31	-43.86
COC1CN(C(=O)C[N@H+]2CCCC(C(=O)[O-])C2)C(C)(CO)C1	REAL300004583034	1	48	0.0	-46.56	355.40	5.26	-41.30
C#CC(NC(=O)C[N@H+]1CCCC(C(=O)[O-])C1)C1CCOCC1	REAL300004583176	0	46	0.0	-51.69	351.51	6.47	-45.22
C#CC(NC(=O)C[N@@H+]1CCCC(C(=O)[O-])C1)C1CCOCC1	REAL300004583176	1	46	0.0	-51.31	348.72	6.67	-44.64
CN1C=NN=C1C(CO)NC(=O)C[N@@H+]1CCCC(C(=O)[O-])C1	REAL300004583297	0	43	0.0	-54.53	334.78	3.43	-51.10
CN1C=NN=C1C(CO)NC(=O)C[N@H+]1CCCC(C(=O)[O-])C1	REAL300004583297	1	43	0.0	-51.38	335.11	3.88	-47.50
CCN(C(=O)C[N@@H+]1CCCC(C(=O)[O-])C1)C1=CC=C(N2CCOCC2)C=C1	REAL300004583396	0	56	0.0	-51.20	411.20	8.74	-42.46
CCN(C(=O)C[N@H+]1CCCC(C(=O)[O-])C1)C1=CC=C(N2CCOCC2)C=C1	REAL300004583396	1	56	0.0	-51.04	410.15	8.67	-42.37
COC1=CC=CC(C(NC(=O)C[N@@H+]2CCCC(C(=O)[O-])C2)C2=NC=CN2C)=C1	REAL300004583496	0	54	0.0	-51.36	422.23	8.73	-42.63
COC1=CC=CC(C(NC(=O)C[N@H+]2CCCC(C(=O)[O-])C2)C2=NC=CN2C)=C1	REAL300004583496	1	54	0.0	-51.44	417.28	8.75	-42.69
O=C([O-])C1CCC[N@@H+](CC(=O)N2CC3CCC2C(CO)C3)C1	REAL300004583572	0	48	0.0	-47.71	349.21	6.21	-41.50
O=C([O-])C1CCC[N@H+](CC(=O)N2CC3CCC2C(CO)C3)C1	REAL300004583572	1	48	0.0	-44.70	341.93	5.80	-38.90
O=C([O-])C1CCC[N@H+](CC(=O)NCC2=NN=C3C(Cl)=CC=CN23)C1	REAL300004583681	0	42	0.0	-59.59	355.05	8.22	-51.37
O=C([O-])C1CCC[N@@H+](CC(=O)NCC2=NN=C3C(Cl)=CC=CN23)C1	REAL300004583681	1	42	0.0	-54.41	348.86	8.20	-46.21
O=C([O-])C1CCC[N@H+](CC(=O)N2CCCC(CC3=NN=C4C=CC=CN43)C2)C1	REAL300004583808	0	55	0.0	-57.04	405.35	11.41	-45.63
O=C([O-])C1CCC[N@@H+](CC(=O)N2CCCC(CC3=NN=C4C=CC=CN43)C2)C1	REAL300004583808	1	55	0.0	-60.08	412.06	11.87	-48.21
CCOC1=CC=CC(NC(=O)C[N@@H+]2CCCC(C(=O)[O-])C2)=N1	REAL300004583895	1	43	0.0	-52.84	340.29	6.68	-46.16
CCOC1=CC=CC(NC(=O)C[N@H+]2CCCC(C(=O)[O-])C2)=N1	REAL300004583895	1	43	0.0	-53.90	334.80	6.70	-47.20
O=C([O-])C1CCC[N@H+](CC(=O)NCC2=NN=C3C=CC(Cl)=CN32)C1	REAL300004584004	0	42	0.0	-54.45	355.00	8.26	-46.19
O=C([O-])C1CCC[N@@H+](CC(=O)NCC2=NN=C3C=CC(Cl)=CN32)C1	REAL300004584004	1	42	0.0	-50.57	348.81	8.24	-42.33
COC1=CC=CC(CCNC(=O)C[N@@H+]2CCCC(C(=O)[O-])C2)=N1	REAL300004584123	0	46	0.0	-54.14	358.39	4.91	-49.23
COC1=CC=CC(CCNC(=O)C[N@H+]2CCCC(C(=O)[O-])C2)=N1	REAL300004584123	1	46	0.0	-49.59	356.47	4.48	-45.11
O=C([O-])C1CCC[N@@H+](CC(=O)NC2(CO)COC3=CC=CC=C3C2)C1	REAL300004584231	0	49	0.0	-46.44	370.02	4.84	-41.60
O=C([O-])C1CCC[N@H+](CC(=O)NC2(CO)COC3=CC=CC=C3C2)C1	REAL300004584231	1	49	0.0	-44.64	364.69	4.89	-39.75
CC1=NOC(CC2(O)CCCN(C(=O)C[N@@H+]3CCCC(C(=O)[O-])C3)C2)=N1	REAL300004584351	0	52	0.0	-54.58	386.35	4.34	-50.24
CC1=NOC(CC2(O)CCCN(C(=O)C[N@H+]3CCCC(C(=O)[O-])C3)C2)=N1	REAL300004584351	1	52	0.0	-48.31	384.44	3.94	-44.37
O=C([O-])C1=CC=C(C(=O)N2CC3=CC=C[NH+]=C3N3C[C@H](O)C[C@H]3C2)C=C1	REAL300004584401	1	45	0.0	-65.26	345.43	5.14	-60.12
O=C([O-])COC1=CC=CC(C(=O)N2CC3=CC=C[NH+]=C3N3C[C@H](O)C[C@H]3C2)=C1	REAL300004584402	1	49	0.0	-73.13	379.00	5.66	-67.47
O=C([O-])C1=CC=CC(C(=O)N2CC3=CC=C[NH+]=C3N3C[C@H](O)C[C@H]3C2)=C1	REAL300004584403	1	45	0.0	-80.76	344.88	5.18	-75.58
O=C([O-])C1=CC=C(C(=O)N2CC3=CC=C[NH+]=C3N3C[C@H](O)C[C@H]3C2)S1	REAL300004584404	1	42	0.0	-66.46	340.39	4.40	-62.06
O=C([O-])C1=CC=CC(C(=O)N2CC3=CC=C[NH+]=C3N3C[C@H](O)C[C@H]3C2)=N1	REAL300004584405	1	44	0.0	-61.21	346.15	4.54	-56.67
O=C([O-])C1=CC=C(CCC(=O)N2CC3=CC=C[NH+]=C3N3C[C@H](O)C[C@H]3C2)C=C1	REAL300004584406	1	51	0.0	-73.97	396.67	7.26	-66.71
O=C([O-])C1=CC(C(=O)N2CC3=CC=C[NH+]=C3N3C[C@H](O)C[C@H]3C2)=CC=N1	REAL300004584407	1	44	0.0	-77.95	343.67	3.59	-74.36
O=C([O-])C1=CC=C(C=CC(=O)N2CC3=CC=C[NH+]=C3N3C[C@H](O)C[C@H]3C2)C=C1	REAL300004584408	1	49	0.0	-74.97	384.20	6.92	-68.05
O=C([O-])C1=CC(C(=O)N2CC3=CC=C[NH+]=C3N3C[C@H](O)C[C@H]3C2)=CC([N+](=O)[O-])=C1	REAL300004584409	1	47	0.0	-68.53	374.72	6.00	-62.53
O=C([O-])C1=CC(C(=O)N2CC3=CC=C[NH+]=C3N3C[C@H](O)C[C@H]3C2)=CC([N+](=O)[O-])=C1	REAL300004584410	1	47	0.0	-68.53	374.72	6.00	-62.53
O=C([O-])C1=CC=C(C(=O)N2CC3=CC=C[NH+]=C3N3C[C@H](O)C[C@H]3C2)O1	REAL300004584411	1	42	0.0	-61.50	334.53	4.21	-57.29
O=C([O-])C1=CC=CC=C1CCC(=O)N1CC2=CC=C[NH+]=C2N2C[C@H](O)C[C@H]2C1	REAL300004584412	1	51	0.0	-58.17	387.89	7.02	-51.15
O=C([O-])C1=CC=CC(CC(=O)N2CC3=CC=C[NH+]=C3N3C[C@H](O)C[C@H]3C2)=C1	REAL300004584413	1	48	0.0	-78.85	375.28	6.47	-72.38
O=C([O-])C1(C(=O)N2CC3=CC=C[NH+]=C3N3C[C@H](O)C[C@H]3C2)CC1	REAL300004584414	1	42	0.0	-52.00	322.27	3.93	-48.07
O=C([O-])C1(C(=O)N2CC3=CC=C[NH+]=C3N3C[C@H](O)C[C@H]3C2)CC1	REAL300004584415	1	42	0.0	-52.00	322.27	3.93	-48.07
O=C([O-])C1CCCC(C(=O)N2CC3=CC=C[NH+]=C3N3C[C@H](O)C[C@H]3C2)C1	REAL300004584416	1	51	0.0	-76.43	374.80	5.83	-70.60
O=C([O-])C1=CC=C(C(=O)N2CC3=CC=C[NH+]=C3N3C[C@H](O)C[C@H]3C2)C=N1	REAL300004584417	1	44	0.0	-69.95	343.68	3.51	-66.44
O=C([O-])C1=CC=C(C(=O)N2CC3=CC=C[NH+]=C3N3C[C@H](O)C[C@H]3C2)N=C1	REAL300004584418	1	44	0.0	-61.54	345.33	4.59	-56.95
CC(C)(CC(=O)[O-])CC(=O)N1CC2=CC=C[NH+]=C2N2C[C@H](O)C[C@H]2C1	REAL300004584419	1	50	0.0	-70.80	359.65	5.26	-65.54
O=C([O-])C1=CC=C(C(=O)N2CC3=CC=C[NH+]=C3N3C[C@H](O)C[C@H]3C2)C(F)=C1	REAL300004584420	1	45	0.0	-63.47	357.34	5.57	-57.90
O=C([O-])C1=CN=C(C(=O)N2CC3=CC=C[NH+]=C3N3C[C@H](O)C[C@H]3C2)C=N1	REAL300004584421	1	43	0.0	-63.84	340.91	2.74	-61.10
O=C([C@H]1CC[C@H](C(=O)[O-])CC1)N1CC2=CC=C[NH+]=C2N2C[C@H](O)C[C@H]2C1	REAL300004584422	1	51	0.0	-68.76	377.01	5.89	-62.87
O=C([O-])C1CCC(C(=O)N2CC3=CC=C[NH+]=C3N3C[C@H](O)C[C@H]3C2)CC1	REAL300004584423	1	51	0.0	-68.78	376.99	5.88	-62.90
O=C([O-])C1=CC=C(CC(=O)N2CC3=CC=C[NH+]=C3N3C[C@H](O)C[C@H]3C2)C=C1	REAL300004584424	1	48	0.0	-85.86	375.11	6.49	-79.37
O=C([O-])C1=CN(CC(=O)N2CC3=CC=C[NH+]=C3N3C[C@H](O)C[C@H]3C2)N=N1	REAL300004584425	1	44	0.0	-86.58	352.43	2.40	-84.18
CC1=NC(C(=O)N2CC3=CC=C[NH+]=C3N3C[C@H](O)C[C@H]3C2)=CC=C1C(=O)[O-]	REAL300004584426	1	47	0.0	-61.66	361.70	5.10	-56.56
O=C([O-])C1=CC=C(C(=O)N2CC3=CC=C[NH+]=C3N3C[C@H](O)C[C@H]3C2)C=C1	REAL300004584427	1	45	0.0	-65.26	345.43	5.14	-60.12
O=C([O-])[C@@H]1CC[C@H](C(=O)N2CC3=CC=C[NH+]=C3N3C[C@H](O)C[C@H]3C2)C1	REAL300004584428	1	48	0.0	-78.42	357.35	5.20	-73.22
O=C([O-])CC1=CC=CC(C(=O)N2CC3=CC=C[NH+]=C3N3C[C@H](O)C[C@H]3C2)=C1	REAL300004584429	1	48	0.0	-72.40	370.07	6.15	-66.25
O=C([O-])CC1=C(C(=O)N2CC3=CC=C[NH+]=C3N3C[C@H](O)C[C@H]3C2)C=CO1	REAL300004584430	1	45	0.0	-72.75	348.19	4.33	-68.42
CC1=COC(CC(=O)[O-])=C1C(=O)N1CC2=CC=C[NH+]=C2N2C[C@H](O)C[C@H]2C1	REAL300004584431	1	48	0.0	-77.05	379.84	5.27	-71.78
O=C([O-])C1=CC=NC(C(=O)N2CC3=CC=C[NH+]=C3N3C[C@H](O)C[C@H]3C2)=C1	REAL300004584432	1	44	0.0	-67.60	345.52	4.61	-62.99
O=C([O-])C12CC(C(=O)N3CC4=CC=C[NH+]=C4N4C[C@H](O)C[C@H]4C3)(C1)C2	REAL300004584433	1	46	0.0	-67.45	349.08	5.09	-62.36
O=C([O-])C1(C(=O)N2CC3=CC=C[NH+]=C3N3C[C@H](O)C[C@H]3C2)CCC1	REAL300004584434	1	45	0.0	-52.04	336.07	4.45	-47.59
CC(C)(C(=O)[O-])C(=O)N1CC2=CC=C[NH+]=C2N2C[C@H](O)C[C@H]2C1	REAL300004584435	1	44	0.0	-71.43	320.96	4.42	-67.01
O=C([O-])C1CCC(CC(=O)N2CC3=CC=C[NH+]=C3N3C[C@H](O)C[C@H]3C2)CC1	REAL300004584436	1	54	0.0	-79.88	394.08	6.70	-73.18
O=C([O-])C12CCC(C(=O)N3CC4=CC=C[NH+]=C4N4C[C@H](O)C[C@H]4C3)(CC1)C2	REAL300004584437	1	52	0.0	-64.66	373.22	5.71	-58.95
O=C([O-])C12CCC(C(=O)N3CC4=CC=C[NH+]=C4N4C[C@H](O)C[C@H]4C3)(CC1)CC2	REAL300004584438	1	55	0.0	-71.17	385.01	6.11	-65.06
CC(C)(CC(=O)[O-])CC(=O)N1CC2=CC=C[NH+]=C2N2C[C@H](O)C[C@H]2C1	REAL300004584439	1	50	0.0	-70.80	359.65	5.26	-65.54
O=C([O-])CCCC(=O)N1CC2=CC=C[NH+]=C2N2C[C@H](O)C[C@H]2C1	REAL300004584440	1	44	0.0	-74.91	337.36	4.43	-70.48
CC(CC(=O)[O-])CC(=O)N1CC2=CC=C[NH+]=C2N2C[C@H](O)C[C@H]2C1	REAL300004584441	1	47	0.0	-73.76	349.84	4.88	-68.88
O=C([O-])C1=C2N=CC=C(C(=O)N3CC4=CC=C[NH+]=C4N4C[C@H](O)C[C@H]4C3)N2N=C1	REAL300004584442	1	47	0.0	-80.09	373.28	4.79	-75.30
O=C([O-])C1=CC(C(=O)N2CC3=CC=C[NH+]=C3N3C[C@H](O)C[C@H]3C2)=NO1	REAL300004584443	1	41	0.0	-60.06	328.97	3.58	-56.48
O=C([O-])C1(C(=O)N2CC3=CC=C[NH+]=C3N3C[C@H](O)C[C@H]3C2)CCCC1	REAL300004584444	1	48	0.0	-51.52	346.64	4.83	-46.69
CC1=C(C(=O)N2CC3=CC=C[NH+]=C3N3C[C@H](O)C[C@H]3C2)C=C(C(=O)[O-])O1	REAL300004584445	1	45	0.0	-64.78	349.05	4.59	-60.19
CC1=C(C(=O)[O-])OC(C(=O)N2CC3=CC=C[NH+]=C3N3C[C@H](O)C[C@H]3C2)=C1	REAL300004584446	1	45	0.0	-61.16	351.90	4.82	-56.34
O=C([O-])C1=CN(CC(=O)N2CC3=CC=C[NH+]=C3N3C[C@H](O)C[C@H]3C2)N=C1	REAL300004584447	1	45	0.0	-81.66	357.33	3.87	-77.79
O=C([O-])C=CC1=CC=C(C(=O)N2CC3=CC=C[NH+]=C3N3C[C@H](O)C[C@H]3C2)O1	REAL300004584448	1	46	0.0	-64.49	367.73	5.39	-59.10
O=C([O-])C1(C(=O)N2CC3=CC=C[NH+]=C3N3C[C@H](O)C[C@H]3C2)CC2(CCC2)C1	REAL300004584449	1	52	0.0	-53.36	381.43	6.17	-47.19
O=C([O-])COC1=CC=C(C(=O)N2CC3=CC=C[NH+]=C3N3C[C@H](O)C[C@H]3C2)C=C1	REAL300004584450	1	49	0.0	-69.10	379.00	5.64	-63.46
O=C([O-])CSCCC(=O)N1CC2=CC=C[NH+]=C2N2C[C@H](O)C[C@H]2C1	REAL300004584451	1	45	0.0	-67.45	360.38	5.02	-62.43
O=C([O-])C1=CC=C(C(=O)N2CC3=CC=C[NH+]=C3N3C[C@H](O)C[C@H]3C2)N=C1	REAL300004584452	1	44	0.0	-61.54	345.33	4.59	-56.95
O=C([O-])COCC(=O)N1CC2=CC=C[NH+]=C2N2C[C@H](O)C[C@H]2C1	REAL300004584453	1	42	0.0	-77.09	329.46	3.70	-73.39
CN1N=C(C(=O)[O-])C=C1C(=O)N1CC2=CC=C[NH+]=C2N2C[C@H](O)C[C@H]2C1	REAL300004584454	1	45	0.0	-60.09	340.20	2.81	-57.28
C[C@@H]1C[C@H](C(=O)N2CC3=CC=C[NH+]=C3N3C[C@H](O)C[C@H]3C2)O[C@H]1C(=O)[O-]	REAL300004584455	1	49	0.0	-75.01	369.50	5.15	-69.86
CC(C)(CCC(=O)[O-])C(=O)N1CC2=CC=C[NH+]=C2N2C[C@H](O)C[C@H]2C1	REAL300004584456	1	50	0.0	-72.81	359.60	4.79	-68.02
O=C([O-])CC1=CC=C(C(=O)N2CC3=CC=C[NH+]=C3N3C[C@H](O)C[C@H]3C2)C=C1	REAL300004584457	1	48	0.0	-68.33	370.98	6.18	-62.15
O=C([O-])C=CC1=CC=C(C(=O)N2CC3=CC=C[NH+]=C3N3C[C@H](O)C[C@H]3C2)C=C1	REAL300004584458	1	49	0.0	-74.88	376.82	6.49	-68.39
O=C([O-])C1=COC(C=CC(=O)N2CC3=CC=C[NH+]=C3N3C[C@H](O)C[C@H]3C2)=C1	REAL300004584459	1	46	0.0	-71.83	368.70	5.21	-66.62
O=C([O-])CCC1=CC=CC=C1C(=O)N1CC2=CC=C[NH+]=C2N2C[C@H](O)C[C@H]2C1	REAL300004584460	1	51	0.0	-63.99	389.98	6.96	-57.03
O=C([O-])C1=CC=C(C=CC(=O)N2CC3=CC=C[NH+]=C3N3C[C@H](O)C[C@H]3C2)O1	REAL300004584462	1	46	0.0	-61.09	370.27	5.57	-55.52
O=C([O-])[C@@H]1CC[C@H](C(=O)N2CC3=CC=C[NH+]=C3N3C[C@H](O)C[C@H]3C2)C1	REAL300004584463	1	48	0.0	-78.42	357.35	5.20	-73.22
CC1=CC=C(C(=O)N2CC3=CC=C[NH+]=C3N3C[C@H](O)C[C@H]3C2)C=C1C(=O)[O-]	REAL300004584464	1	48	0.0	-75.89	362.32	5.86	-70.03
O=C([O-])C1=CN=CC(C(=O)N2CC3=CC=C[NH+]=C3N3C[C@H](O)C[C@H]3C2)=C1	REAL300004584465	1	44	0.0	-60.78	343.84	3.56	-57.22
CC1=NC=C(C(=O)[O-])C=C1C(=O)N1CC2=CC=C[NH+]=C2N2C[C@H](O)C[C@H]2C1	REAL300004584466	1	47	0.0	-58.71	363.63	4.25	-54.46
O=C([O-])C1=NN(CC(=O)N2CC3=CC=C[NH+]=C3N3C[C@H](O)C[C@H]3C2)C=C1	REAL300004584467	1	45	0.0	-97.48	356.68	3.93	-93.55
O=C([O-])C1=NN(CCCC(=O)N2CC3=CC=C[NH+]=C3N3C[C@H](O)C[C@H]3C2)C=C1	REAL300004584468	1	51	0.0	-97.86	400.30	5.31	-92.55
O=C([O-])[C@@H]1CC[C@@H]1C(=O)N1CC2=CC=C[NH+]=C2N2C[C@H](O)C[C@H]2C1	REAL300004584469	1	45	0.0	-49.42	334.77	5.18	-44.24
O=C([O-])CC[C@@H]1CC[C@H](C(=O)N2CC3=CC=C[NH+]=C3N3C[C@H](O)C[C@H]3C2)O1	REAL300004584470	1	52	0.0	-83.29	390.21	5.53	-77.76
O=C([O-])[C@@H]1CO[C@H](CCC(=O)N2CC3=CC=C[NH+]=C3N3C[C@H](O)C[C@H]3C2)C1	REAL300004584471	1	52	0.0	-74.73	393.42	4.58	-70.15
O=C([O-])[C@@H]1CC[C@@H]1C(=O)N1CC2=CC=C[NH+]=C2N2C[C@H](O)C[C@H]2C1	REAL300004584472	1	45	0.0	-49.42	334.77	5.18	-44.24
O=C([O-])[C@@H]1C[C@@H]1C(=O)N1CC2=CC=C[NH+]=C2N2C[C@H](O)C[C@H]2C1	REAL300004584473	1	42	0.0	-82.97	322.47	4.77	-78.20
CC1=C(C(=O)N2CC3=CC=C[NH+]=C3N3C[C@H](O)C[C@H]3C2)OC(C(=O)[O-])=C1	REAL300004584474	1	45	0.0	-61.91	352.51	4.87	-57.04
O=C([O-])[C@H]1C2C=CC(CC2)[C@H]1C(=O)N1CC2=CC=C[NH+]=C2N2C[C@H](O)C[C@H]2C1	REAL300004584475	1	53	0.0	-72.85	378.76	6.82	-66.03
CCC(C(=O)[O-])C(=O)N1CC2=CC=C[NH+]=C2N2C[C@H](O)C[C@H]2C1	REAL300004584476	1	44	0.0	-55.75	330.60	4.01	-51.74
CC(C)C(C(=O)[O-])C(=O)N1CC2=CC=C[NH+]=C2N2C[C@H](O)C[C@H]2C1	REAL300004584477	1	47	0.0	-64.19	352.14	4.63	-59.56
O=C([O-])[C@@H]1CCCC[C@@H]1C(=O)N1CC2=CC=C[NH+]=C2N2C[C@H](O)C[C@H]2C1	REAL300004584478	1	51	0.0	-63.15	363.95	5.82	-57.33
O=C([O-])C1CCC[N@@H+](CC(=O)N2CC3=CC=CN=C3N3C[C@H](O)C[C@H]3C2)C1	REAL300004584479	0	53	0.0	-47.34	384.44	5.24	-42.10
O=C([O-])C1CCC[N@H+](CC(=O)N2CC3=CC=CN=C3N3C[C@H](O)C[C@H]3C2)C1	REAL300004584479	1	53	0.0	-47.33	384.17	5.16	-42.17
O=C([O-])[C@@H]1C[C@H]1C(=O)N1CC2=CC=C[NH+]=C2N2C[C@H](O)C[C@H]2C1	REAL300004584480	1	42	0.0	-66.54	326.10	4.30	-62.24
O=C([O-])C1(C(=O)N2CC3=CC=C[NH+]=C3N3C[C@H](O)C[C@H]3C2)CC1C1=CC=CC=C1	REAL300004584481	1	52	0.0	-53.05	393.12	7.35	-45.70
O=C([O-])C1CC12CC(C(=O)N1CC3=CC=C[NH+]=C3N3C[C@H](O)C[C@H]3C1)C2	REAL300004584482	1	49	0.0	-52.78	366.78	5.86	-46.92
O=C([C@H]1C[C@@H](C(=O)[O-])C1)N1CC2=CC=C[NH+]=C2N2C[C@H](O)C[C@H]2C1	REAL300004584483	1	45	0.0	-77.35	340.80	4.70	-72.65
CC(C)[C@@]1(C(=O)[O-])C[C@@H]1C(=O)N1CC2=CC=C[NH+]=C2N2C[C@H](O)C[C@H]2C1	REAL300004584484	1	51	0.0	-83.07	380.23	6.64	-76.43
CC1=CC=C(C(=O)[O-])C=C1C(=O)N1CC2=CC=C[NH+]=C2N2C[C@H](O)C[C@H]2C1	REAL300004584485	1	48	0.0	-62.92	368.46	6.08	-56.84
CC1(C(=O)[O-])CC(C(=O)N2CC3=CC=C[NH+]=C3N3C[C@H](O)C[C@H]3C2)C1	REAL300004584486	1	48	0.0	-72.65	355.07	4.93	-67.72
O=C([O-])C1=C(C(=O)N2CC3=CC=C[NH+]=C3N3C[C@H](O)C[C@H]3C2)C=CS1	REAL300004584487	1	42	0.0	-66.03	337.67	5.32	-60.71
CC1=C(C(=O)[O-])C=NC=C1C(=O)N1CC2=CC=C[NH+]=C2N2C[C@H](O)C[C@H]2C1	REAL300004584489	1	47	0.0	-60.33	358.43	4.15	-56.18
CCCC(C(=O)[O-])C(=O)N1CC2=CC=C[NH+]=C2N2C[C@H](O)C[C@H]2C1	REAL300004584490	1	47	0.0	-52.85	354.75	4.82	-48.03
CC1=CC(C(=O)[O-])=CC=C1C(=O)N1CC2=CC=C[NH+]=C2N2C[C@H](O)C[C@H]2C1	REAL300004584491	1	48	0.0	-64.98	368.39	6.11	-58.87
O=C([O-])C1=CC=C(C(=O)N2CC3=CC=C[NH+]=C3N3C[C@H](O)C[C@H]3C2)C(Cl)=C1	REAL300004584492	1	45	0.0	-62.49	365.95	5.97	-56.52
O=C([O-])C1CC2(C1)CC(C(=O)N1CC3=CC=C[NH+]=C3N3C[C@H](O)C[C@H]3C1)C2	REAL300004584493	1	52	0.0	-72.97	389.82	6.53	-66.44
COC1=CC(C(=O)[O-])=NC(C(=O)N2CC3=CC=C[NH+]=C3N3C[C@H](O)C[C@H]3C2)=C1	REAL300004584494	1	48	0.0	-57.84	375.27	3.93	-53.91
CN1C(C(=O)[O-])=CC=C1C(=O)N1CC2=CC=C[NH+]=C2N2C[C@H](O)C[C@H]2C1	REAL300004584495	1	46	0.0	-70.31	342.48	4.45	-65.86
O=C([O-])C1(C(=O)N2CC3=CC=C[NH+]=C3N3C[C@H](O)C[C@H]3C2)CC=CC1	REAL300004584496	1	46	0.0	-60.08	331.78	4.48	-55.60
O=C([O-])CCC1=CC=C(C(=O)N2CC3=CC=C[NH+]=C3N3C[C@H](O)C[C@H]3C2)C=C1	REAL300004584497	1	51	0.0	-68.69	392.37	6.98	-61.71
O=C([O-])CC1(CC(=O)N2CC3=CC=C[NH+]=C3N3C[C@H](O)C[C@H]3C2)CC1	REAL300004584499	1	48	0.0	-54.47	363.05	5.51	-48.96
O=C([O-])C1C(F)(F)C12CC(C(=O)N1CC3=CC=C[NH+]=C3N3C[C@H](O)C[C@H]3C1)C2	REAL300004584500	1	49	0.0	-51.67	378.37	6.01	-45.66
O=C([O-])C1=NC(C(=O)N2CC3=CC=C[NH+]=C3N3C[C@H](O)C[C@H]3C2)=CS1	REAL300004584501	1	41	0.0	-58.68	337.67	3.45	-55.23
COC(C(=O)[O-])C(=O)N1CC2=CC=C[NH+]=C2N2C[C@H](O)C[C@H]2C1	REAL300004584502	1	42	0.0	-64.34	323.44	3.20	-61.14
C[C@]1(C(=O)N2CC3=CC=C[NH+]=C3N3C[C@H](O)C[C@H]3C2)C[C@H]1C(=O)[O-]	REAL300004584503	1	45	0.0	-65.07	339.22	4.40	-60.67
CC1=C(C(=O)N2CC3=CC=C[NH+]=C3N3C[C@H](O)C[C@H]3C2)C=C(C(=O)[O-])S1	REAL300004584504	1	45	0.0	-64.83	360.25	5.24	-59.59
CC1=C(C(=O)[O-])C=CC(F)=C1C(=O)N1CC2=CC=C[NH+]=C2N2C[C@H](O)C[C@H]2C1	REAL300004584505	1	48	0.0	-52.18	374.22	5.90	-46.28
O=C([O-])C1=NC=CC=C1CCC(=O)N1CC2=CC=C[NH+]=C2N2C[C@H](O)C[C@H]2C1	REAL300004584506	1	50	0.0	-76.64	384.11	5.27	-71.37
O=C([O-])C12CC(C(=O)N3CC4=CC=C[NH+]=C4N4C[C@H](O)C[C@H]4C3)(C1)OC2	REAL300004584507	1	47	0.0	-63.47	351.82	3.99	-59.48
CC(C(=O)[O-])C(=O)N1CC2=CC=C[NH+]=C2N2C[C@H](O)C[C@H]2C1	REAL300004584508	1	41	0.0	-46.72	312.06	3.25	-43.47
O=C([O-])C1=CC=C(/C=C/C(=O)N2CC3=CC=C[NH+]=C3N3C[C@H](O)C[C@H]3C2)C=C1	REAL300004584509	1	49	0.0	-74.98	384.22	6.94	-68.04
CC1CC1(C(=O)[O-])C(=O)N1CC2=CC=C[NH+]=C2N2C[C@H](O)C[C@H]2C1	REAL300004584510	1	45	0.0	-63.19	345.75	4.74	-58.45
O=C([O-])C1(C(=O)N2CC3=CC=C[NH+]=C3N3C[C@H](O)C[C@H]3C2)CC2(CCC2)C1	REAL300004584511	1	52	0.0	-53.36	381.43	6.17	-47.19
CN1N=CC(C(=O)[O-])=C1C(=O)N1CC2=CC=C[NH+]=C2N2C[C@H](O)C[C@H]2C1	REAL300004584512	1	45	0.0	-51.86	357.28	3.17	-48.69
O=C([O-])C1=CSC2=C1NC(C(=O)N1CC3=CC=C[NH+]=C3N3C[C@H](O)C[C@H]3C1)=C2	REAL300004584513	1	46	0.0	-51.06	358.61	5.09	-45.97
O=C([O-])C1=CC2=C(C=C(C(=O)N3CC4=CC=C[NH+]=C4N4C[C@H](O)C[C@H]4C3)N2)S1	REAL300004584514	1	46	0.0	-71.35	371.72	5.15	-66.20
O=C([O-])C1=COC2=C1NC(C(=O)N1CC3=CC=C[NH+]=C3N3C[C@H](O)C[C@H]3C1)=C2	REAL300004584515	1	46	0.0	-64.82	363.02	4.10	-60.72
CC1=C(C(=O)[O-])C=CC=C1C(=O)N1CC2=CC=C[NH+]=C2N2C[C@H](O)C[C@H]2C1	REAL300004584516	1	48	0.0	-64.77	363.88	5.94	-58.83
O=C([O-])C1=CC=C(C=CC(=O)N2CC3=CC=C[NH+]=C3N3C[C@H](O)C[C@H]3C2)C=N1	REAL300004584517	1	48	0.0	-74.66	379.87	5.17	-69.49
C=C1CCC1(C(=O)[O-])C(=O)N1CC2=CC=C[NH+]=C2N2C[C@H](O)C[C@H]2C1	REAL300004584518	1	46	0.0	-41.46	338.16	4.36	-37.10
O=C([O-])C1=CSC(C(=O)N2CC3=CC=C[NH+]=C3N3C[C@H](O)C[C@H]3C2)=C1	REAL300004584519	1	42	0.0	-76.45	338.99	4.32	-72.13
O=C([O-])[C@H]1[C@@H]2CC[C@@H](O2)[C@H]1C(=O)N1CC2=CC=C[NH+]=C2N2C[C@H](O)C[C@H]2C1	REAL300004584520	1	50	0.0	-77.30	369.00	4.11	-73.19
CC(C)[C@]1(C(=O)N2CC3=CC=C[NH+]=C3N3C[C@H](O)C[C@H]3C2)C[C@H]1C(=O)[O-]	REAL300004584521	1	51	0.0	-49.31	361.91	5.10	-44.21
CC1=CC(C(=O)[O-])=CC=C1CC(=O)N1CC2=CC=C[NH+]=C2N2C[C@H](O)C[C@H]2C1	REAL300004584522	1	51	0.0	-87.43	391.98	6.91	-80.52
O=C([O-])C1=CSC(CC(=O)N2CC3=CC=C[NH+]=C3N3C[C@H](O)C[C@H]3C2)=C1	REAL300004584523	1	45	0.0	-79.66	366.81	5.63	-74.03
O=C([O-])C1=CC=C(CC(=O)N2CC3=CC=C[NH+]=C3N3C[C@H](O)C[C@H]3C2)C=C1F	REAL300004584524	1	48	0.0	-89.14	379.80	6.50	-82.64
CC1(C)[C@H](C(=O)[O-])[C@@H]1C(=O)N1CC2=CC=C[NH+]=C2N2C[C@H](O)C[C@H]2C1	REAL300004584525	1	48	0.0	-74.59	356.49	5.22	-69.37
O=C([O-])C12CCC(C(=O)N3CC4=CC=C[NH+]=C4N4C[C@H](O)C[C@H]4C3)(CC1)CC2	REAL300004584526	1	55	0.0	-71.17	385.01	6.11	-65.06
CO[C@@H]1C[C@@H]2CN(C(=O)C3=CC=C(C(=O)[O-])C=C3)CC3=CC=C[NH+]=C3N2C1	REAL300004584527	1	48	0.0	-65.78	367.20	7.59	-58.19
CO[C@@H]1C[C@@H]2CN(C(=O)C3=CC=CC(OCC(=O)[O-])=C3)CC3=CC=C[NH+]=C3N2C1	REAL300004584528	1	52	0.0	-72.93	401.78	8.13	-64.80
CO[C@@H]1C[C@@H]2CN(C(=O)C3=CC=CC(C(=O)[O-])=C3)CC3=CC=C[NH+]=C3N2C1	REAL300004584529	1	48	0.0	-66.24	370.77	7.80	-58.44
CO[C@@H]1C[C@@H]2CN(C(=O)C3=CC=C(C(=O)[O-])S3)CC3=CC=C[NH+]=C3N2C1	REAL300004584530	1	45	0.0	-68.68	362.26	6.86	-61.82
CO[C@@H]1C[C@@H]2CN(C(=O)C3=CC=CC(C(=O)[O-])=N3)CC3=CC=C[NH+]=C3N2C1	REAL300004584531	1	47	0.0	-63.41	367.35	7.07	-56.34
CO[C@@H]1C[C@@H]2CN(C(=O)CCC3=CC=C(C(=O)[O-])C=C3)CC3=CC=C[NH+]=C3N2C1	REAL300004584532	1	54	0.0	-74.58	418.54	9.73	-64.85
CO[C@@H]1C[C@@H]2CN(C(=O)C3=CC=NC(C(=O)[O-])=C3)CC3=CC=C[NH+]=C3N2C1	REAL300004584533	1	47	0.0	-81.04	362.93	5.84	-75.20
CO[C@@H]1C[C@@H]2CN(C(=O)C=CC3=CC=C(C(=O)[O-])C=C3)CC3=CC=C[NH+]=C3N2C1	REAL300004584534	1	52	0.0	-75.88	406.11	9.38	-66.50
CO[C@@H]1C[C@@H]2CN(C(=O)C3=CC=C(C(=O)[O-])O3)CC3=CC=C[NH+]=C3N2C1	REAL300004584535	1	45	0.0	-64.11	355.80	6.67	-57.44
CO[C@@H]1C[C@@H]2CN(C(=O)CCC3=CC=CC=C3C(=O)[O-])CC3=CC=C[NH+]=C3N2C1	REAL300004584536	1	54	0.0	-71.67	409.96	9.47	-62.20
CO[C@@H]1C[C@@H]2CN(C(=O)CC3=CC=CC(C(=O)[O-])=C3)CC3=CC=C[NH+]=C3N2C1	REAL300004584537	1	51	0.0	-81.89	397.01	8.93	-72.96
CO[C@@H]1C[C@@H]2CN(C(=O)C3(C(=O)[O-])CC3)CC3=CC=C[NH+]=C3N2C1	REAL300004584538	1	45	0.0	-63.28	345.99	6.40	-56.88
CO[C@@H]1C[C@@H]2CN(C(=O)C3(C(=O)[O-])CC3)CC3=CC=C[NH+]=C3N2C1	REAL300004584539	1	45	0.0	-63.28	345.99	6.40	-56.88
CO[C@@H]1C[C@@H]2CN(C(=O)C3CCCC(C(=O)[O-])C3)CC3=CC=C[NH+]=C3N2C1	REAL300004584540	1	54	0.0	-78.53	395.87	8.23	-70.30
CO[C@@H]1C[C@@H]2CN(C(=O)C3=CC=C(C(=O)[O-])N=C3)CC3=CC=C[NH+]=C3N2C1	REAL300004584541	1	47	0.0	-65.60	362.10	5.76	-59.84
CO[C@@H]1C[C@@H]2CN(C(=O)C3=CC=C(C(=O)[O-])C=N3)CC3=CC=C[NH+]=C3N2C1	REAL300004584542	1	47	0.0	-62.68	366.63	7.09	-55.59
CO[C@@H]1C[C@@H]2CN(C(=O)CC(C)(C)CC(=O)[O-])CC3=CC=C[NH+]=C3N2C1	REAL300004584543	1	53	0.0	-72.50	381.44	7.68	-64.82
CO[C@@H]1C[C@@H]2CN(C(=O)C3=CC=C(C(=O)[O-])C=C3F)CC3=CC=C[NH+]=C3N2C1	REAL300004584544	1	48	0.0	-69.36	376.77	7.89	-61.47
CO[C@@H]1C[C@@H]2CN(C(=O)C3=CN=C(C(=O)[O-])C=N3)CC3=CC=C[NH+]=C3N2C1	REAL300004584545	1	46	0.0	-65.29	362.83	5.17	-60.12
CO[C@@H]1C[C@@H]2CN(C(=O)[C@H]3CC[C@H](C(=O)[O-])CC3)CC3=CC=C[NH+]=C3N2C1	REAL300004584546	1	54	0.0	-68.96	396.20	8.29	-60.67
CO[C@@H]1C[C@@H]2CN(C(=O)C3CCC(C(=O)[O-])CC3)CC3=CC=C[NH+]=C3N2C1	REAL300004584547	1	54	0.0	-87.88	388.98	8.32	-79.56
CO[C@@H]1C[C@@H]2CN(C(=O)CC3=CC=C(C(=O)[O-])C=C3)CC3=CC=C[NH+]=C3N2C1	REAL300004584548	1	51	0.0	-87.62	396.95	8.95	-78.67
CO[C@@H]1C[C@@H]2CN(C(=O)CN3C=C(C(=O)[O-])N=N3)CC3=CC=C[NH+]=C3N2C1	REAL300004584549	1	47	0.0	-88.77	374.15	4.87	-83.90
CO[C@@H]1C[C@@H]2CN(C(=O)C3=CC=C(C(=O)[O-])C(C)=N3)CC3=CC=C[NH+]=C3N2C1	REAL300004584550	1	50	0.0	-62.27	382.65	7.56	-54.71
CO[C@@H]1C[C@@H]2CN(C(=O)C3=CC=C(C(=O)[O-])C=C3)CC3=CC=C[NH+]=C3N2C1	REAL300004584551	1	48	0.0	-65.78	367.20	7.59	-58.19
CO[C@@H]1C[C@@H]2CN(C(=O)[C@H]3CC[C@@H](C(=O)[O-])C3)CC3=CC=C[NH+]=C3N2C1	REAL300004584552	1	51	0.0	-73.72	379.76	7.74	-65.98
CO[C@@H]1C[C@@H]2CN(C(=O)C3=CC=CC(CC(=O)[O-])=C3)CC3=CC=C[NH+]=C3N2C1	REAL300004584553	1	51	0.0	-67.77	392.72	8.62	-59.15
CO[C@@H]1C[C@@H]2CN(C(=O)C3=C(CC(=O)[O-])OC=C3)CC3=CC=C[NH+]=C3N2C1	REAL300004584554	1	48	0.0	-67.65	369.79	6.79	-60.86
CO[C@@H]1C[C@@H]2CN(C(=O)C3=C(CC(=O)[O-])OC=C3C)CC3=CC=C[NH+]=C3N2C1	REAL300004584555	1	51	0.0	-59.89	394.50	7.45	-52.44
CO[C@@H]1C[C@@H]2CN(C(=O)C3=CC(C(=O)[O-])=CC=N3)CC3=CC=C[NH+]=C3N2C1	REAL300004584556	1	47	0.0	-67.92	366.82	7.11	-60.81
CO[C@@H]1C[C@@H]2CN(C(=O)C34CC(C(=O)[O-])(C3)C4)CC3=CC=C[NH+]=C3N2C1	REAL300004584557	1	49	0.0	-66.49	362.19	7.23	-59.26
CO[C@@H]1C[C@@H]2CN(C(=O)C3(C(=O)[O-])CCC3)CC3=CC=C[NH+]=C3N2C1	REAL300004584558	1	48	0.0	-62.04	354.50	6.69	-55.35
CO[C@@H]1C[C@@H]2CN(C(=O)C(C)(C)C(=O)[O-])CC3=CC=C[NH+]=C3N2C1	REAL300004584559	1	47	0.0	-71.36	343.20	6.86	-64.50
CO[C@@H]1C[C@@H]2CN(C(=O)CC3CCC(C(=O)[O-])CC3)CC3=CC=C[NH+]=C3N2C1	REAL300004584560	1	57	0.0	-71.50	409.92	9.01	-62.49
CO[C@@H]1C[C@@H]2CN(C(=O)C34CCC(C(=O)[O-])(CC3)C4)CC3=CC=C[NH+]=C3N2C1	REAL300004584561	1	55	0.0	-76.08	397.98	8.28	-67.80
CO[C@@H]1C[C@@H]2CN(C(=O)C34CCC(C(=O)[O-])(CC3)CC4)CC3=CC=C[NH+]=C3N2C1	REAL300004584562	1	58	0.0	-71.96	406.85	8.53	-63.43
CO[C@@H]1C[C@@H]2CN(C(=O)CC(C)(C)CC(=O)[O-])CC3=CC=C[NH+]=C3N2C1	REAL300004584563	1	53	0.0	-72.50	381.44	7.68	-64.82
CO[C@@H]1C[C@@H]2CN(C(=O)CCCC(=O)[O-])CC3=CC=C[NH+]=C3N2C1	REAL300004584564	1	47	0.0	-76.56	359.27	6.85	-69.71
CO[C@@H]1C[C@@H]2CN(C(=O)CC(C)CC(=O)[O-])CC3=CC=C[NH+]=C3N2C1	REAL300004584565	1	50	0.0	-75.19	371.91	7.28	-67.91
CO[C@@H]1C[C@@H]2CN(C(=O)C3=NOC(C(=O)[O-])=C3)CC3=CC=C[NH+]=C3N2C1	REAL300004584566	1	44	0.0	-61.55	350.91	6.02	-55.53
CO[C@@H]1C[C@@H]2CN(C(=O)C3(C(=O)[O-])CCCC3)CC3=CC=C[NH+]=C3N2C1	REAL300004584567	1	51	0.0	-62.80	370.58	7.32	-55.48
CO[C@@H]1C[C@@H]2CN(C(=O)C3=C(C)OC(C(=O)[O-])=C3)CC3=CC=C[NH+]=C3N2C1	REAL300004584568	1	48	0.0	-68.35	373.30	7.09	-61.26
CO[C@@H]1C[C@@H]2CN(C(=O)C3=CC(C)=C(C(=O)[O-])O3)CC3=CC=C[NH+]=C3N2C1	REAL300004584569	1	48	0.0	-64.75	373.72	7.28	-57.47
CO[C@@H]1C[C@@H]2CN(C(=O)CN3C=C(C(=O)[O-])C=N3)CC3=CC=C[NH+]=C3N2C1	REAL300004584570	1	48	0.0	-84.33	379.08	6.35	-77.98
CO[C@@H]1C[C@@H]2CN(C(=O)C3=CC=C(C=CC(=O)[O-])O3)CC3=CC=C[NH+]=C3N2C1	REAL300004584571	1	49	0.0	-66.89	388.95	7.91	-58.98
CO[C@@H]1C[C@@H]2CN(C(=O)C3(C(=O)[O-])CC4(CCC4)C3)CC3=CC=C[NH+]=C3N2C1	REAL300004584572	1	55	0.0	-44.70	394.09	8.24	-36.46
CO[C@@H]1C[C@@H]2CN(C(=O)C3=CC=C(OCC(=O)[O-])C=C3)CC3=CC=C[NH+]=C3N2C1	REAL300004584573	1	52	0.0	-68.75	398.22	7.87	-60.88
CO[C@@H]1C[C@@H]2CN(C(=O)CCSCC(=O)[O-])CC3=CC=C[NH+]=C3N2C1	REAL300004584574	1	48	0.0	-68.65	382.18	7.47	-61.18
CO[C@@H]1C[C@@H]2CN(C(=O)C3=CC=C(C(=O)[O-])C=N3)CC3=CC=C[NH+]=C3N2C1	REAL300004584575	1	47	0.0	-62.68	366.63	7.09	-55.59
CO[C@@H]1C[C@@H]2CN(C(=O)COCC(=O)[O-])CC3=CC=C[NH+]=C3N2C1	REAL300004584576	1	45	0.0	-78.93	351.43	6.11	-72.82
CO[C@@H]1C[C@@H]2CN(C(=O)C3=CC(C(=O)[O-])=NN3C)CC3=CC=C[NH+]=C3N2C1	REAL300004584577	1	48	0.0	-61.68	363.81	5.35	-56.33
CO[C@@H]1C[C@@H]2CN(C(=O)[C@H]3C[C@@H](C)[C@H](C(=O)[O-])O3)CC3=CC=C[NH+]=C3N2C1	REAL300004584578	1	52	0.0	-74.26	391.08	7.58	-66.68
CO[C@@H]1C[C@@H]2CN(C(=O)C(C)(C)CCC(=O)[O-])CC3=CC=C[NH+]=C3N2C1	REAL300004584579	1	53	0.0	-72.86	381.37	7.23	-65.63
CO[C@@H]1C[C@@H]2CN(C(=O)C3=CC=C(CC(=O)[O-])C=C3)CC3=CC=C[NH+]=C3N2C1	REAL300004584580	1	51	0.0	-56.54	395.06	8.73	-47.81
CO[C@@H]1C[C@@H]2CN(C(=O)C3=CC=C(C=CC(=O)[O-])C=C3)CC3=CC=C[NH+]=C3N2C1	REAL300004584581	1	52	0.0	-73.58	402.75	9.13	-64.45
CO[C@@H]1C[C@@H]2CN(C(=O)C=CC3=CC(C(=O)[O-])=CO3)CC3=CC=C[NH+]=C3N2C1	REAL300004584582	1	49	0.0	-72.75	390.64	7.66	-65.09
CO[C@@H]1C[C@@H]2CN(C(=O)C3=CC=CC=C3CCC(=O)[O-])CC3=CC=C[NH+]=C3N2C1	REAL300004584583	1	54	0.0	-77.08	410.00	9.37	-67.71
CO[C@@H]1C[C@@H]2CN(C(=O)C=CC3=CC=C(C(=O)[O-])O3)CC3=CC=C[NH+]=C3N2C1	REAL300004584584	1	49	0.0	-61.25	392.21	8.00	-53.25
CO[C@@H]1C[C@@H]2CN(C(=O)[C@H]3CC[C@@H](C(=O)[O-])C3)CC3=CC=C[NH+]=C3N2C1	REAL300004584585	1	51	0.0	-73.72	379.76	7.74	-65.98
CO[C@@H]1C[C@@H]2CN(C(=O)C3=CC=C(C)C(C(=O)[O-])=C3)CC3=CC=C[NH+]=C3N2C1	REAL300004584586	1	51	0.0	-75.98	384.46	8.34	-67.64
CO[C@@H]1C[C@@H]2CN(C(=O)C3=CN=CC(C(=O)[O-])=C3)CC3=CC=C[NH+]=C3N2C1	REAL300004584587	1	47	0.0	-68.85	365.63	5.97	-62.88
CO[C@@H]1C[C@@H]2CN(C(=O)C3=CC(C(=O)[O-])=CN=C3C)CC3=CC=C[NH+]=C3N2C1	REAL300004584588	1	50	0.0	-59.15	385.87	6.74	-52.41
CO[C@@H]1C[C@@H]2CN(C(=O)CN3C=CC(C(=O)[O-])=N3)CC3=CC=C[NH+]=C3N2C1	REAL300004584589	1	48	0.0	-96.53	378.29	6.37	-90.16
CO[C@@H]1C[C@@H]2CN(C(=O)CCCN3C=CC(C(=O)[O-])=N3)CC3=CC=C[NH+]=C3N2C1	REAL300004584590	1	54	0.0	-97.01	422.17	7.78	-89.23
CO[C@@H]1C[C@@H]2CN(C(=O)[C@H]3CC[C@H]3C(=O)[O-])CC3=CC=C[NH+]=C3N2C1	REAL300004584591	1	48	0.0	-66.70	357.97	6.92	-59.78
CO[C@@H]1C[C@@H]2CN(C(=O)[C@H]3CC[C@@H](CCC(=O)[O-])O3)CC3=CC=C[NH+]=C3N2C1	REAL300004584592	1	55	0.0	-75.70	413.31	8.04	-67.66
CO[C@@H]1C[C@@H]2CN(C(=O)CC[C@@H]3C[C@H](C(=O)[O-])CO3)CC3=CC=C[NH+]=C3N2C1	REAL300004584593	1	55	0.0	-73.48	415.09	7.09	-66.39
CO[C@@H]1C[C@@H]2CN(C(=O)[C@H]3CC[C@H]3C(=O)[O-])CC3=CC=C[NH+]=C3N2C1	REAL300004584594	1	48	0.0	-66.70	357.97	6.92	-59.78
CO[C@@H]1C[C@@H]2CN(C(=O)[C@H]3C[C@H]3C(=O)[O-])CC3=CC=C[NH+]=C3N2C1	REAL300004584595	1	45	0.0	-78.51	345.40	6.67	-71.84
CO[C@@H]1C[C@@H]2CN(C(=O)C3=C(C)C=C(C(=O)[O-])O3)CC3=CC=C[NH+]=C3N2C1	REAL300004584596	1	48	0.0	-65.03	373.45	7.39	-57.64
CO[C@@H]1C[C@@H]2CN(C(=O)[C@@H]3C4C=CC(CC4)[C@@H]3C(=O)[O-])CC3=CC=C[NH+]=C3N2C1	REAL300004584597	1	56	0.0	-67.62	401.23	9.52	-58.10
CCC(C(=O)[O-])C(=O)N1CC2=CC=C[NH+]=C2N2C[C@H](OC)C[C@@H]2C1	REAL300004584598	1	47	0.0	-55.42	352.27	6.49	-48.93
CO[C@@H]1C[C@@H]2CN(C(=O)C(C(=O)[O-])C(C)C)CC3=CC=C[NH+]=C3N2C1	REAL300004584599	1	50	0.0	-53.30	363.59	7.03	-46.27
CO[C@@H]1C[C@@H]2CN(C(=O)[C@H]3CCCC[C@H]3C(=O)[O-])CC3=CC=C[NH+]=C3N2C1	REAL300004584600	1	54	0.0	-61.16	385.56	8.77	-52.39
CO[C@@H]1C[C@@H]2CN(C(=O)C[N@@H+]3CCCC(C(=O)[O-])C3)CC3=CC=CN=C3N2C1	REAL300004584601	0	56	0.0	-48.16	406.09	7.71	-40.45
CO[C@@H]1C[C@@H]2CN(C(=O)C[N@H+]3CCCC(C(=O)[O-])C3)CC3=CC=CN=C3N2C1	REAL300004584601	1	56	0.0	-53.81	413.57	8.20	-45.61
CO[C@@H]1C[C@@H]2CN(C(=O)[C@@H]3C[C@H]3C(=O)[O-])CC3=CC=C[NH+]=C3N2C1	REAL300004584602	1	45	0.0	-63.31	348.95	6.70	-56.61
CO[C@@H]1C[C@@H]2CN(C(=O)C3CC4(CC4C(=O)[O-])C3)CC3=CC=C[NH+]=C3N2C1	REAL300004584603	1	52	0.0	-59.04	393.28	8.52	-50.52
CO[C@@H]1C[C@@H]2CN(C(=O)[C@H]3C[C@@H](C(=O)[O-])C3)CC3=CC=C[NH+]=C3N2C1	REAL300004584604	1	48	0.0	-77.76	363.06	7.13	-70.63
CO[C@@H]1C[C@@H]2CN(C(=O)[C@H]3C[C@]3(C(=O)[O-])C(C)C)CC3=CC=C[NH+]=C3N2C1	REAL300004584605	1	54	0.0	-88.90	401.95	9.21	-79.69
CO[C@@H]1C[C@@H]2CN(C(=O)C3=CC(C(=O)[O-])=CC=C3C)CC3=CC=C[NH+]=C3N2C1	REAL300004584606	1	51	0.0	-62.83	391.30	8.51	-54.32
CO[C@@H]1C[C@@H]2CN(C(=O)C3CC(C)(C(=O)[O-])C3)CC3=CC=C[NH+]=C3N2C1	REAL300004584607	1	51	0.0	-81.41	382.20	7.60	-73.81
CO[C@@H]1C[C@@H]2CN(C(=O)C3=C(C(=O)[O-])SC=C3)CC3=CC=C[NH+]=C3N2C1	REAL300004584608	1	45	0.0	-67.79	359.69	7.78	-60.01
CO[C@@H]1C[C@@H]2CN(C(=O)C3=CN=CC(C(=O)[O-])=C3C)CC3=CC=C[NH+]=C3N2C1	REAL300004584610	1	50	0.0	-62.53	381.03	6.54	-55.99
CCCC(C(=O)[O-])C(=O)N1CC2=CC=C[NH+]=C2N2C[C@H](OC)C[C@@H]2C1	REAL300004584611	1	50	0.0	-53.83	369.09	7.22	-46.61
CO[C@@H]1C[C@@H]2CN(C(=O)C3=CC=C(C(=O)[O-])C=C3C)CC3=CC=C[NH+]=C3N2C1	REAL300004584612	1	51	0.0	-64.32	390.33	8.51	-55.81
CO[C@@H]1C[C@@H]2CN(C(=O)C3CC4(CC(C(=O)[O-])C4)C3)CC3=CC=C[NH+]=C3N2C1	REAL300004584613	1	55	0.0	-75.95	411.87	9.05	-66.90
COC1=CC(C(=O)[O-])=NC(C(=O)N2CC3=CC=C[NH+]=C3N3C[C@H](OC)C[C@@H]3C2)=C1	REAL300004584614	1	51	0.0	-61.65	397.75	6.32	-55.33
CO[C@@H]1C[C@@H]2CN(C(=O)C3=CC=C(C(=O)[O-])N3C)CC3=CC=C[NH+]=C3N2C1	REAL300004584615	1	49	0.0	-71.19	364.14	6.89	-64.30
CO[C@@H]1C[C@@H]2CN(C(=O)C3(C(=O)[O-])CC=CC3)CC3=CC=C[NH+]=C3N2C1	REAL300004584616	1	49	0.0	-62.71	360.84	7.20	-55.51
CO[C@@H]1C[C@@H]2CN(C(=O)C3=CC=C(CCC(=O)[O-])C=C3)CC3=CC=C[NH+]=C3N2C1	REAL300004584617	1	54	0.0	-65.98	416.46	9.53	-56.45
CO[C@@H]1C[C@@H]2CN(C(=O)CC3(CC(=O)[O-])CC3)CC3=CC=C[NH+]=C3N2C1	REAL300004584619	1	51	0.0	-55.74	386.42	8.01	-47.73
CO[C@@H]1C[C@@H]2CN(C(=O)C3=CSC(C(=O)[O-])=N3)CC3=CC=C[NH+]=C3N2C1	REAL300004584620	1	44	0.0	-60.69	358.95	5.95	-54.74
COC(C(=O)[O-])C(=O)N1CC2=CC=C[NH+]=C2N2C[C@H](OC)C[C@@H]2C1	REAL300004584621	1	45	0.0	-63.73	343.72	5.57	-58.16
CO[C@@H]1C[C@@H]2CN(C(=O)[C@@]3(C)C[C@H]3C(=O)[O-])CC3=CC=C[NH+]=C3N2C1	REAL300004584622	1	48	0.0	-64.62	355.44	6.73	-57.89
CO[C@@H]1C[C@@H]2CN(C(=O)C3=C(C)SC(C(=O)[O-])=C3)CC3=CC=C[NH+]=C3N2C1	REAL300004584623	1	48	0.0	-66.92	381.33	7.72	-59.20
CO[C@@H]1C[C@@H]2CN(C(=O)C3=C(F)C=CC(C(=O)[O-])=C3C)CC3=CC=C[NH+]=C3N2C1	REAL300004584624	1	51	0.0	-65.71	400.12	8.60	-57.11
CO[C@@H]1C[C@@H]2CN(C(=O)CCC3=CC=CN=C3C(=O)[O-])CC3=CC=C[NH+]=C3N2C1	REAL300004584625	1	53	0.0	-76.77	406.06	7.71	-69.06
CO[C@@H]1C[C@@H]2CN(C(=O)C34CC(C(=O)[O-])(C3)CO4)CC3=CC=C[NH+]=C3N2C1	REAL300004584626	1	50	0.0	-65.20	379.62	6.12	-59.08
CO[C@@H]1C[C@@H]2CN(C(=O)C(C)C(=O)[O-])CC3=CC=C[NH+]=C3N2C1	REAL300004584627	1	44	0.0	-69.04	332.77	6.70	-62.34
CO[C@@H]1C[C@@H]2CN(C(=O)/C=C/C3=CC=C(C(=O)[O-])C=C3)CC3=CC=C[NH+]=C3N2C1	REAL300004584628	1	52	0.0	-75.88	406.13	9.39	-66.49
CO[C@@H]1C[C@@H]2CN(C(=O)C3(C(=O)[O-])CC3C)CC3=CC=C[NH+]=C3N2C1	REAL300004584629	1	48	0.0	-62.33	353.02	6.57	-55.76
CO[C@@H]1C[C@@H]2CN(C(=O)C3(C(=O)[O-])CC4(CCC4)C3)CC3=CC=C[NH+]=C3N2C1	REAL300004584630	1	55	0.0	-44.70	394.09	8.24	-36.46
CO[C@@H]1C[C@@H]2CN(C(=O)C3=C(C(=O)[O-])C=NN3C)CC3=CC=C[NH+]=C3N2C1	REAL300004584631	1	48	0.0	-58.02	378.74	5.63	-52.39
CO[C@@H]1C[C@@H]2CN(C(=O)C3=CC4=C(N3)C(C(=O)[O-])=CO4)CC3=CC=C[NH+]=C3N2C1	REAL300004584632	1	49	0.0	-67.41	384.82	6.57	-60.84
CO[C@@H]1C[C@@H]2CN(C(=O)C3=CC=CC(C(=O)[O-])=C3C)CC3=CC=C[NH+]=C3N2C1	REAL300004584633	1	51	0.0	-68.46	385.49	8.42	-60.04
CO[C@@H]1C[C@@H]2CN(C(=O)C=CC3=CC=C(C(=O)[O-])N=C3)CC3=CC=C[NH+]=C3N2C1	REAL300004584634	1	51	0.0	-75.16	401.83	7.64	-67.52
C=C1CCC1(C(=O)[O-])C(=O)N1CC2=CC=C[NH+]=C2N2C[C@H](OC)C[C@@H]2C1	REAL300004584635	1	49	0.0	-42.79	357.73	6.87	-35.92
CO[C@@H]1C[C@@H]2CN(C(=O)C3=CC(C(=O)[O-])=CS3)CC3=CC=C[NH+]=C3N2C1	REAL300004584636	1	45	0.0	-77.04	361.16	6.73	-70.31
CO[C@@H]1C[C@@H]2CN(C(=O)[C@@H]3[C@H]4CC[C@H](O4)[C@@H]3C(=O)[O-])CC3=CC=C[NH+]=C3N2C1	REAL300004584637	1	53	0.0	-67.79	388.39	7.09	-60.70
CO[C@@H]1C[C@@H]2CN(C(=O)[C@@]3(C(C)C)C[C@H]3C(=O)[O-])CC3=CC=C[NH+]=C3N2C1	REAL300004584638	1	54	0.0	-77.50	381.25	7.68	-69.82
CO[C@@H]1C[C@@H]2CN(C(=O)CC3=CC=C(C(=O)[O-])C=C3C)CC3=CC=C[NH+]=C3N2C1	REAL300004584639	1	54	0.0	-88.65	413.88	9.37	-79.28
CO[C@@H]1C[C@@H]2CN(C(=O)CC3=CC(C(=O)[O-])=CS3)CC3=CC=C[NH+]=C3N2C1	REAL300004584640	1	48	0.0	-84.94	388.55	8.07	-76.87
CO[C@@H]1C[C@@H]2CN(C(=O)CC3=CC=C(C(=O)[O-])C(F)=C3)CC3=CC=C[NH+]=C3N2C1	REAL300004584641	1	51	0.0	-90.35	401.62	8.92	-81.43
CO[C@@H]1C[C@@H]2CN(C(=O)[C@H]3[C@@H](C(=O)[O-])C3(C)C)CC3=CC=C[NH+]=C3N2C1	REAL300004584642	1	51	0.0	-62.34	379.13	7.76	-54.58
CO[C@@H]1C[C@@H]2CN(C(=O)C34CCC(C(=O)[O-])(CC3)CC4)CC3=CC=C[NH+]=C3N2C1	REAL300004584643	1	58	0.0	-71.96	406.85	8.53	-63.43
CC1=CC=C2SC(CNC(=O)C[N@@H+]3CCCC(C(=O)[O-])C3)=NC2=C1	REAL300004584721	1	45	0.0	-49.88	363.53	7.50	-42.38
CC1=CC=C2SC(CNC(=O)C[N@H+]3CCCC(C(=O)[O-])C3)=NC2=C1	REAL300004584721	1	45	0.0	-50.51	369.72	7.52	-42.99
CCC1=NOC(CC2(O)CCCN(C(=O)C[N@@H+]3CCCC(C(=O)[O-])C3)C2)=N1	REAL300004584848	0	55	0.0	-49.70	407.97	5.03	-44.67
CCC1=NOC(CC2(O)CCCN(C(=O)C[N@H+]3CCCC(C(=O)[O-])C3)C2)=N1	REAL300004584848	1	55	0.0	-48.03	405.88	4.55	-43.48
CC1=NC2=C(CN(C(=O)C[N@@H+]3CCCC(C(=O)[O-])C3)C2)C(=O)N1	REAL300004584958	0	43	0.0	-54.10	333.77	5.15	-48.95
CC1=NC2=C(CN(C(=O)C[N@H+]3CCCC(C(=O)[O-])C3)C2)C(=O)N1	REAL300004584958	1	43	0.0	-58.59	341.22	5.63	-52.96
CC1(C)CC2=NNC=C2CN(C(=O)C[N@@H+]2CCCC(C(=O)[O-])C2)C1	REAL300004585076	0	50	0.0	-52.52	365.92	8.07	-44.45
CC1(C)CC2=NNC=C2CN(C(=O)C[N@H+]2CCCC(C(=O)[O-])C2)C1	REAL300004585076	1	50	0.0	-47.89	358.38	7.60	-40.29
O=C(C[N@H+]1CCCC(C(=O)[O-])C1)NCC1CCC(C2CC2)O1	REAL300004585166	0	48	0.0	-44.19	356.23	6.72	-37.47
O=C(C[N@@H+]1CCCC(C(=O)[O-])C1)NCC1CCC(C2CC2)O1	REAL300004585166	1	48	0.0	-47.29	358.16	7.17	-40.12
CC1C[NH+](CCCCNC(=O)C2=CC=C(C(=O)[O-])C=C2)CC(C)O1	REAL300004585219	0	50	0.0	-78.54	390.77	7.97	-70.57
CC1C[NH+](CCCCNC(=O)C2=CC=CC(OCC(=O)[O-])=C2)CC(C)O1	REAL300004585220	0	54	0.0	-85.33	421.86	8.23	-77.10
CC1C[NH+](CCCCNC(=O)C2=CC=CC(C(=O)[O-])=C2)CC(C)O1	REAL300004585221	0	50	0.0	-88.31	390.78	7.95	-80.36
CC1C[NH+](CCCCNC(=O)C2=CC=C(C(=O)[O-])S2)CC(C)O1	REAL300004585222	0	47	0.0	-71.86	385.07	7.12	-64.74
CC1C[NH+](CCCCNC(=O)C2=CC=CC(C(=O)[O-])=N2)CC(C)O1	REAL300004585223	0	49	0.0	-67.49	388.89	6.23	-61.26
CC(SC1=CC=CC=C1C(=O)NCCCC[NH+]1CC(C)OC(C)C1)C(=O)[O-]	REAL300004585224	0	57	0.0	-84.88	437.32	9.70	-75.18
CC1C[NH+](CCCCNC(=O)CCC2=CC=C(C(=O)[O-])C=C2)CC(C)O1	REAL300004585225	0	56	0.0	-82.32	436.84	9.44	-72.88
CC1C[NH+](CCCCNC(=O)C2=CC=NC(C(=O)[O-])=C2)CC(C)O1	REAL300004585226	0	49	0.0	-90.45	386.87	6.19	-84.26
CC1C[NH+](CCCCNC(=O)C=CC2=CC=C(C(=O)[O-])C=C2)CC(C)O1	REAL300004585227	0	54	0.0	-82.01	425.30	9.15	-72.86
CC1C[NH+](CCCCNC(=O)C2=CC(C(=O)[O-])=CC([N+](=O)[O-])=C2)CC(C)O1	REAL300004585228	0	52	0.0	-65.74	418.94	8.62	-57.12
CC1C[NH+](CCCCNC(=O)C2=CC(C(=O)[O-])=CC([N+](=O)[O-])=C2)CC(C)O1	REAL300004585229	0	52	0.0	-65.74	418.94	8.62	-57.12
CC1C[NH+](CCCCNC(=O)C2=CC=C(C(=O)[O-])O2)CC(C)O1	REAL300004585230	0	47	0.0	-67.74	377.21	6.35	-61.39
CC1C[NH+](CCCCNC(=O)CCC2=CC=CC=C2C(=O)[O-])CC(C)O1	REAL300004585231	0	56	0.0	-76.39	428.20	9.18	-67.21
CC1=CC(C(=O)NCCCC[NH+]2CC(C)OC(C)C2)=CC(C)=C1OCC(=O)[O-]	REAL300004585232	0	60	0.0	-80.53	465.88	9.78	-70.75
CC1C[NH+](CCCCNC(=O)CC2=CC=CC(C(=O)[O-])=C2)CC(C)O1	REAL300004585233	0	53	0.0	-86.84	415.45	8.62	-78.22
CC1C[NH+](CCCCNC(=O)C2CCCC(C(=O)[O-])C2)CC(C)O1	REAL300004585234	0	56	0.0	-86.67	410.37	8.04	-78.63
CC1C[NH+](CCCCNC(=O)C2=CC=C(C(=O)[O-])N=C2)CC(C)O1	REAL300004585235	0	49	0.0	-78.46	386.65	6.17	-72.29
CC1C[NH+](CCCCNC(=O)C2=CC=C(C(=O)[O-])C=N2)CC(C)O1	REAL300004585236	0	49	0.0	-68.72	381.98	6.22	-62.50
CC1C[NH+](CCCCNC(=O)CC(C)(C)CC(=O)[O-])CC(C)O1	REAL300004585237	0	55	0.0	-76.89	399.94	7.38	-69.51
CC1C[NH+](CCCCNC(=O)C2=CC=C(C(=O)[O-])C=C2F)CC(C)O1	REAL300004585238	0	50	0.0	-78.71	395.30	8.04	-70.67
CC1C[NH+](CCCCNC(=O)C2=CN=C(C(=O)[O-])C=N2)CC(C)O1	REAL300004585239	0	48	0.0	-71.72	383.76	4.36	-67.36
CC1C[NH+](CCCCNC(=O)[C@H]2CC[C@H](C(=O)[O-])CC2)CC(C)O1	REAL300004585240	0	56	0.0	-77.07	416.11	8.19	-68.88
CC1C[NH+](CCCCNC(=O)C2CCC(C(=O)[O-])CC2)CC(C)O1	REAL300004585241	0	56	0.0	-81.27	409.05	8.01	-73.26
CC1C[NH+](CCCCNC(=O)CC2=CC=C(C(=O)[O-])C=C2)CC(C)O1	REAL300004585242	0	53	0.0	-88.44	415.45	8.64	-79.80
CC1C[NH+](CCCCNC(=O)CN2C=C(C(=O)[O-])N=N2)CC(C)O1	REAL300004585243	0	49	0.0	-90.39	392.59	4.61	-85.78
CC1=NC(C(=O)NCCCC[NH+]2CC(C)OC(C)C2)=CC=C1C(=O)[O-]	REAL300004585244	0	52	0.0	-68.77	398.25	6.73	-62.04
CC1C[NH+](CCCCNC(=O)C2=CC=C(C(=O)[O-])C=C2)CC(C)O1	REAL300004585245	0	50	0.0	-78.54	390.77	7.97	-70.57
CC1C[NH+](CCCCNC(=O)[C@H]2CC[C@@H](C(=O)[O-])C2)CC(C)O1	REAL300004585246	0	53	0.0	-82.98	398.54	7.50	-75.48
CC1C[NH+](CCCCNC(=O)C2=CC=CC(CC(=O)[O-])=C2)CC(C)O1	REAL300004585247	0	53	0.0	-82.23	412.96	8.72	-73.51
CC1C[NH+](CCCCNC(=O)C2=C(CC(=O)[O-])OC=C2)CC(C)O1	REAL300004585248	0	50	0.0	-81.63	393.23	6.87	-74.76
CC1=COC(CC(=O)[O-])=C1C(=O)NCCCC[NH+]1CC(C)OC(C)C1	REAL300004585249	0	53	0.0	-65.23	420.08	7.49	-57.74
CC1C[NH+](CCCCNC(=O)C2=CC(C(=O)[O-])=CC=N2)CC(C)O1	REAL300004585250	0	49	0.0	-76.41	382.18	6.24	-70.17
CC1C[NH+](CCCCNC(=O)C23CC(C(=O)[O-])(C2)C3)CC(C)O1	REAL300004585251	0	51	0.0	-76.44	394.02	7.53	-68.91
CC1C[NH+](CCCCNC(=O)C2(C(=O)[O-])CCC2)CC(C)O1	REAL300004585252	0	50	0.0	-61.94	371.38	6.92	-55.02
CC1C[NH+](CCCCNC(=O)C(C)(C)C(=O)[O-])CC(C)O1	REAL300004585253	0	49	0.0	-82.09	370.66	7.17	-74.92
CC1C[NH+](CCCCNC(=O)CC2CCC(C(=O)[O-])CC2)CC(C)O1	REAL300004585254	0	59	0.0	-83.41	435.57	8.88	-74.53
CC1C[NH+](CCCCNC(=O)C23CCC(C(=O)[O-])(CC2)C3)CC(C)O1	REAL300004585255	0	57	0.0	-85.27	418.55	8.34	-76.93
CC1C[NH+](CCCCNC(=O)C23CCC(C(=O)[O-])(CC2)CC3)CC(C)O1	REAL300004585256	0	60	0.0	-79.67	434.87	8.88	-70.79
CC1C[NH+](CCCCNC(=O)CC(C)(C)CC(=O)[O-])CC(C)O1	REAL300004585257	0	55	0.0	-76.89	399.94	7.38	-69.51
CC1C[NH+](CCCCNC(=O)CCCC(=O)[O-])CC(C)O1	REAL300004585258	0	49	0.0	-80.45	377.58	6.56	-73.89
CC(CC(=O)[O-])CC(=O)NCCCC[NH+]1CC(C)OC(C)C1	REAL300004585259	0	52	0.0	-79.20	390.19	7.00	-72.20
CC1C[NH+](CCCCNC(=O)C2=CC=NC3=C(C(=O)[O-])C=NN32)CC(C)O1	REAL300004585260	0	52	0.0	-80.30	412.64	7.26	-73.04
CC1C[NH+](CCCCNC(=O)C2=C(CC(=O)[O-])C3=CC=CC=C3N2)CC(C)O1	REAL300004585261	0	57	0.0	-86.82	442.93	8.66	-78.16
CC1C[NH+](CCCCNC(=O)C2=NOC(C(=O)[O-])=C2)CC(C)O1	REAL300004585262	0	46	0.0	-67.79	371.65	5.52	-62.27
CC1C[NH+](CCCCNC(=O)C2(C(=O)[O-])CCCC2)CC(C)O1	REAL300004585263	0	53	0.0	-64.12	388.74	7.62	-56.50
CC1=C(C(=O)NCCCC[NH+]2CC(C)OC(C)C2)C=C(C(=O)[O-])O1	REAL300004585264	0	50	0.0	-71.89	393.91	7.08	-64.81
CC1=C(C(=O)[O-])OC(C(=O)NCCCC[NH+]2CC(C)OC(C)C2)=C1	REAL300004585265	0	50	0.0	-68.12	395.13	6.93	-61.19
CC1C[NH+](CCCCNC(=O)CN2C=C(C(=O)[O-])C=N2)CC(C)O1	REAL300004585266	0	50	0.0	-86.61	397.53	6.10	-80.51
CC1C[NH+](CCCCNC(=O)C2=CC=C(C=CC(=O)[O-])O2)CC(C)O1	REAL300004585267	0	51	0.0	-71.03	410.33	7.54	-63.49
CC1C[NH+](CCCCNC(=O)C2(C(=O)[O-])CC3(CCC3)C2)CC(C)O1	REAL300004585268	0	57	0.0	-60.73	415.00	8.74	-51.99
CC1C[NH+](CCCCNC(=O)C2=CC=C(OCC(=O)[O-])C=C2)CC(C)O1	REAL300004585269	0	54	0.0	-78.21	421.78	8.23	-69.98
CC1C[NH+](CCCCNC(=O)CCSCC(=O)[O-])CC(C)O1	REAL300004585270	0	50	0.0	-75.77	400.61	7.15	-68.62
CC1C[NH+](CCCCNC(=O)C2=CC=C(C(=O)[O-])C=N2)CC(C)O1	REAL300004585271	0	49	0.0	-68.72	381.98	6.22	-62.50
CC1C[NH+](CCCCNC(=O)COCC(=O)[O-])CC(C)O1	REAL300004585272	0	47	0.0	-82.81	369.71	5.81	-77.00
CC1C[NH+](CCCCNC(=O)C2=CC(C(=O)[O-])=NN2C)CC(C)O1	REAL300004585273	0	50	0.0	-76.97	393.22	5.61	-71.36
C[C@@H]1C[C@H](C(=O)NCCCC[NH+]2CC(C)OC(C)C2)O[C@H]1C(=O)[O-]	REAL300004585274	0	54	0.0	-83.99	406.91	7.47	-76.52
CC1C[NH+](CCCCNC(=O)C(C)(C)CCC(=O)[O-])CC(C)O1	REAL300004585275	0	55	0.0	-82.55	408.74	7.51	-75.04
CC1C[NH+](CCCCNC(=O)C2=CC=C(CC(=O)[O-])C=C2)CC(C)O1	REAL300004585276	0	53	0.0	-75.96	412.96	8.73	-67.23
CC1C[NH+](CCCCNC(=O)C2=CC=C(C=CC(=O)[O-])C=C2)CC(C)O1	REAL300004585277	0	54	0.0	-79.77	422.85	9.26	-70.51
CC1C[NH+](CCCCNC(=O)C=CC2=CC(C(=O)[O-])=CO2)CC(C)O1	REAL300004585278	0	51	0.0	-78.67	409.85	7.40	-71.27
CC1C[NH+](CCCCNC(=O)C2=CC=CC=C2CCC(=O)[O-])CC(C)O1	REAL300004585279	0	56	0.0	-83.76	419.56	9.48	-74.28
CC1C[NH+](CCCCNC(=O)COCC2=C(C(=O)[O-])N=CO2)CC(C)O1	REAL300004585280	0	53	0.0	-88.42	423.56	3.70	-84.72
CC1C[NH+](CCCCNC(=O)C=CC2=CC=C(C(=O)[O-])O2)CC(C)O1	REAL300004585281	0	51	0.0	-75.05	411.38	7.77	-67.28
CC1C[NH+](CCCCNC(=O)[C@H]2CC[C@@H](C(=O)[O-])C2)CC(C)O1	REAL300004585282	0	53	0.0	-82.98	398.54	7.50	-75.48
CC1=CC=C(C(=O)NCCCC[NH+]2CC(C)OC(C)C2)C=C1C(=O)[O-]	REAL300004585283	0	53	0.0	-89.39	410.83	8.58	-80.81
CC1C[NH+](CCCCNC(=O)C2=CN=CC(C(=O)[O-])=C2)CC(C)O1	REAL300004585284	0	49	0.0	-80.37	385.94	6.16	-74.21
CC1=NC=C(C(=O)[O-])C=C1C(=O)NCCCC[NH+]1CC(C)OC(C)C1	REAL300004585285	0	52	0.0	-66.39	402.22	6.82	-59.57
CC1C[NH+](CCCCNC(=O)CN2C=CC(C(=O)[O-])=N2)CC(C)O1	REAL300004585286	0	50	0.0	-96.95	396.85	6.12	-90.83
CC1C[NH+](CCCCNC(=O)CCCN2C=CC(C(=O)[O-])=N2)CC(C)O1	REAL300004585287	0	56	0.0	-96.98	440.46	7.49	-89.49
CC1C[NH+](CCCCNC(=O)[C@H]2CC[C@H]2C(=O)[O-])CC(C)O1	REAL300004585288	0	50	0.0	-70.24	378.65	6.84	-63.40
CC1C[NH+](CCCCNC(=O)[C@H]2CC[C@@H](CCC(=O)[O-])O2)CC(C)O1	REAL300004585289	0	57	0.0	-86.51	434.85	7.92	-78.59
CC1C[NH+](CCCCNC(=O)CC[C@@H]2C[C@H](C(=O)[O-])CO2)CC(C)O1	REAL300004585290	0	57	0.0	-78.50	434.10	6.78	-71.72
CC1C[NH+](CCCCNC(=O)[C@H]2CC[C@H]2C(=O)[O-])CC(C)O1	REAL300004585291	0	50	0.0	-70.24	378.65	6.84	-63.40
CC1=C(C(=O)NCCCC[NH+]2CC(C)OC(C)C2)OC(C(=O)[O-])=C1	REAL300004585292	0	50	0.0	-67.35	388.81	7.03	-60.32
CC1C[NH+](CCCCNC(=O)[C@@H]2C3C=CC(CC3)[C@@H]2C(=O)[O-])CC(C)O1	REAL300004585293	0	58	0.0	-68.35	422.94	9.06	-59.29
CCC(C(=O)[O-])C(=O)NCCCC[NH+]1CC(C)OC(C)C1	REAL300004585294	0	49	0.0	-64.72	375.57	6.40	-58.32
CC(C)C(C(=O)[O-])C(=O)NCCCC[NH+]1CC(C)OC(C)C1	REAL300004585295	0	52	0.0	-64.36	391.64	6.96	-57.40
CC1C[NH+](CCCCNC(=O)[C@H]2CCCC[C@H]2C(=O)[O-])CC(C)O1	REAL300004585296	0	56	0.0	-79.87	404.16	8.72	-71.15
CC1C[NH+](CCCCNC(=O)C2(C(=O)[O-])CC2C2=CC=CC=C2)CC(C)O1	REAL300004585298	0	57	0.0	-59.15	430.69	9.79	-49.36
CC1C[NH+](CCCCNC(=O)C2=C(CC(=O)[O-])C3=CC=CC=C3N2)CC(C)O1	REAL300004585299	0	57	0.0	-86.82	442.93	8.66	-78.16
CC1C[NH+](CCCCNC(=O)CN2C=C(C(=O)[O-])C3=CC=CC=C32)CC(C)O1	REAL300004585300	0	57	0.0	-96.74	448.79	10.08	-86.66
CC1C[NH+](CCCCNC(=O)C2CC3(CC3C(=O)[O-])C2)CC(C)O1	REAL300004585301	0	54	0.0	-78.92	411.85	8.27	-70.65
CC1C[NH+](CCCCNC(=O)[C@H]2C[C@@H](C(=O)[O-])C2)CC(C)O1	REAL300004585302	0	50	0.0	-80.08	376.33	6.94	-73.14
CC(C)[C@@]1(C(=O)[O-])C[C@@H]1C(=O)NCCCC[NH+]1CC(C)OC(C)C1	REAL300004585303	0	56	0.0	-84.55	423.05	8.75	-75.80
CC1=CC=C(C(=O)[O-])C=C1C(=O)NCCCC[NH+]1CC(C)OC(C)C1	REAL300004585304	0	53	0.0	-68.33	406.80	8.63	-59.70
CC1C[NH+](CCCCNC(=O)C2CC(C)(C(=O)[O-])C2)CC(C)O1	REAL300004585305	0	53	0.0	-71.34	399.94	7.36	-63.98
CC1C[NH+](CCCCNC(=O)C2=C(C(=O)[O-])SC=C2)CC(C)O1	REAL300004585306	0	47	0.0	-85.42	371.65	7.90	-77.52
CC1C[NH+](CCCCNC(=O)C2=CC(C(=O)[O-])=NN2)CC(C)O1	REAL300004585307	0	47	0.0	-82.85	374.64	4.37	-78.48
CC1=C(C(=O)[O-])C=NC=C1C(=O)NCCCC[NH+]1CC(C)OC(C)C1	REAL300004585308	0	52	0.0	-78.09	396.45	6.72	-71.37
CCCC(C(=O)[O-])C(=O)NCCCC[NH+]1CC(C)OC(C)C1	REAL300004585309	0	52	0.0	-65.03	397.07	7.17	-57.86
CC1=CC(C(=O)[O-])=CC=C1C(=O)NCCCC[NH+]1CC(C)OC(C)C1	REAL300004585310	0	53	0.0	-78.37	406.79	8.63	-69.74
CC1C[NH+](CCCCNC(=O)C2=CC=C(C(=O)[O-])C=C2Cl)CC(C)O1	REAL300004585311	0	50	0.0	-77.20	403.26	8.46	-68.74
CC1C[NH+](CCCCNC(=O)C2CC3(CC(C(=O)[O-])C3)C2)CC(C)O1	REAL300004585312	0	57	0.0	-79.64	425.54	8.80	-70.84
COC1=CC(C(=O)[O-])=NC(C(=O)NCCCC[NH+]2CC(C)OC(C)C2)=C1	REAL300004585313	0	53	0.0	-65.63	418.63	5.55	-60.08
CC1C[NH+](CCCCNC(=O)C2=CC=C(C(=O)[O-])N2C)CC(C)O1	REAL300004585314	0	51	0.0	-78.80	393.39	7.17	-71.63
CC1C[NH+](CCCCNC(=O)C2(C(=O)[O-])CC=CC2)CC(C)O1	REAL300004585315	0	51	0.0	-64.28	387.24	7.49	-56.79
CC1C[NH+](CCCCNC(=O)C2=CC=C(CCC(=O)[O-])C=C2)CC(C)O1	REAL300004585316	0	56	0.0	-77.71	434.36	9.53	-68.18
CC1=NNC(C(=O)NCCCC[NH+]2CC(C)OC(C)C2)=C1C(=O)[O-]	REAL300004585317	0	50	0.0	-81.77	386.33	5.77	-76.00
CC1C[NH+](CCCCNC(=O)CC2(CC(=O)[O-])CC2)CC(C)O1	REAL300004585318	0	53	0.0	-71.69	402.33	7.69	-64.00
CC1C[NH+](CCCCNC(=O)C2CC3(C2)C(C(=O)[O-])C3(F)F)CC(C)O1	REAL300004585319	0	54	0.0	-77.28	424.85	8.45	-68.83
CC1C[NH+](CCCCNC(=O)C2=CSC(C(=O)[O-])=N2)CC(C)O1	REAL300004585320	0	46	0.0	-65.01	380.45	5.10	-59.91
COC(C(=O)[O-])C(=O)NCCCC[NH+]1CC(C)OC(C)C1	REAL300004585321	0	47	0.0	-66.36	366.82	5.67	-60.69
CC1C[NH+](CCCCNC(=O)[C@@]2(C)C[C@H]2C(=O)[O-])CC(C)O1	REAL300004585322	0	50	0.0	-80.97	379.42	6.87	-74.10
CC1=C(C(=O)NCCCC[NH+]2CC(C)OC(C)C2)C=C(C(=O)[O-])S1	REAL300004585323	0	50	0.0	-68.40	393.83	7.78	-60.62
CC1C[NH+](CCCCNC(=O)C2=CC3=C(SC(C(=O)[O-])=C3)S2)CC(C)O1	REAL300004585324	0	50	0.0	-79.20	420.59	8.53	-70.67
COC1=CC(C(=O)[O-])=C(Cl)C(C(=O)NCCCC[NH+]2CC(C)OC(C)C2)=C1	REAL300004585325	0	54	0.0	-81.33	428.49	7.63	-73.70
CC1=C(C(=O)[O-])C=CC(F)=C1C(=O)NCCCC[NH+]1CC(C)OC(C)C1	REAL300004585326	0	53	0.0	-72.02	418.56	8.36	-63.66
CC1C[NH+](CCCCNC(=O)C2=CC3=C(C(=O)[O-])C=CC=C3S2)CC(C)O1	REAL300004585327	0	53	0.0	-87.49	425.95	9.23	-78.26
CC1C[NH+](CCCCNC(=O)CCC2=CC=CN=C2C(=O)[O-])CC(C)O1	REAL300004585328	0	55	0.0	-80.64	424.34	7.41	-73.23
CC1C[NH+](CCCCNC(=O)C23CC(C(=O)[O-])(C2)CO3)CC(C)O1	REAL300004585329	0	52	0.0	-72.04	394.89	5.51	-66.53
CC1C[NH+](CCCCNC(=O)/C=C/C2=CC=C(C(=O)[O-])C=C2)CC(C)O1	REAL300004585330	0	54	0.0	-81.41	419.10	9.14	-72.27
CC1CC1(C(=O)[O-])C(=O)NCCCC[NH+]1CC(C)OC(C)C1	REAL300004585331	0	50	0.0	-60.78	381.54	7.12	-53.66
CC1C[NH+](CCCCNC(=O)C2(C(=O)[O-])CC3(CCC3)C2)CC(C)O1	REAL300004585332	0	57	0.0	-60.73	415.00	8.74	-51.99
CC1C[NH+](CCCCNC(=O)C2=C(C(=O)[O-])C=NN2C)CC(C)O1	REAL300004585333	0	50	0.0	-76.65	396.75	5.37	-71.28
CC1C[NH+](CCCCNC(=O)C2=CC3=C(N2)C(C(=O)[O-])=CS3)CC(C)O1	REAL300004585334	0	51	0.0	-70.24	415.95	6.97	-63.27
CC1C[NH+](CCCCNC(=O)C2=CC3=C(C=C(C(=O)[O-])S3)N2)CC(C)O1	REAL300004585335	0	51	0.0	-78.84	409.93	7.10	-71.74
CC1C[NH+](CCCCNC(=O)C2=CC3=C(N2)C(C(=O)[O-])=CO3)CC(C)O1	REAL300004585336	0	51	0.0	-71.57	407.30	6.11	-65.46
CC1=C(C(=O)[O-])C=CC=C1C(=O)NCCCC[NH+]1CC(C)OC(C)C1	REAL300004585337	0	53	0.0	-84.48	394.73	8.50	-75.98
CC1C[NH+](CCCCNC(=O)C=CC2=CC=C(C(=O)[O-])N=C2)CC(C)O1	REAL300004585338	0	53	0.0	-83.50	421.07	7.37	-76.13
C=C1CCC1(C(=O)[O-])C(=O)NCCCC[NH+]1CC(C)OC(C)C1	REAL300004585339	0	51	0.0	-63.60	390.97	7.43	-56.17
CC1C[NH+](CCCCNC(=O)C2=CC(C(=O)[O-])=CS2)CC(C)O1	REAL300004585340	0	47	0.0	-83.20	383.99	6.96	-76.24
CC1C[NH+](CCCCNC(=O)[C@@H]2[C@H]3CC[C@H](O3)[C@@H]2C(=O)[O-])CC(C)O1	REAL300004585341	0	55	0.0	-73.23	405.03	6.16	-67.07
CC1C[NH+](CCCCNC(=O)C2=CC=CC3=C(C(=O)[O-])C=CC=C23)CC(C)O1	REAL300004585342	0	56	0.0	-84.00	420.58	10.01	-73.99
CC(C)[C@]1(C(=O)NCCCC[NH+]2CC(C)OC(C)C2)C[C@H]1C(=O)[O-]	REAL300004585343	0	56	0.0	-69.67	421.26	8.21	-61.46
CC1=CC(C(=O)[O-])=CC=C1CC(=O)NCCCC[NH+]1CC(C)OC(C)C1	REAL300004585344	0	56	0.0	-89.73	432.16	9.10	-80.63
CC1C[NH+](CCCCNC(=O)CC2=CC(C(=O)[O-])=CS2)CC(C)O1	REAL300004585345	0	50	0.0	-85.88	406.99	7.77	-78.11
CC1C[NH+](CCCCNC(=O)CC2=CC=C(C(=O)[O-])C(F)=C2)CC(C)O1	REAL300004585346	0	53	0.0	-90.74	413.79	8.66	-82.08
CC1C[NH+](CCCCNC(=O)[C@H]2[C@@H](C(=O)[O-])C2(C)C)CC(C)O1	REAL300004585347	0	53	0.0	-74.29	398.59	7.58	-66.71
CC1C[NH+](CCCCNC(=O)C2=C3CCCCC3=C(C(=O)[O-])S2)CC(C)O1	REAL300004585348	0	57	0.0	-72.00	433.58	9.48	-62.52
CC1C[NH+](CCCCNC(=O)C23CCC(C(=O)[O-])(CC2)CC3)CC(C)O1	REAL300004585349	0	60	0.0	-79.67	434.87	8.88	-70.79
C[NH+](C)CC1=CC=CC=C1CNC(=O)C1=CC=C(C(=O)[O-])C=C1	REAL300004585399	0	43	0.0	-68.16	344.13	9.89	-58.27
C[NH+](C)CC1=CC=CC=C1CNC(=O)C1=CC=CC(OCC(=O)[O-])=C1	REAL300004585400	0	47	0.0	-75.27	378.13	9.58	-65.69
C[NH+](C)CC1=CC=CC=C1CNC(=O)C1=CC=CC(C(=O)[O-])=C1	REAL300004585401	0	43	0.0	-76.84	344.38	10.00	-66.84
C[NH+](C)CC1=CC=CC=C1CNC(=O)C1=CC=C(C(=O)[O-])S1	REAL300004585402	0	40	0.0	-63.86	341.31	8.47	-55.39
C[NH+](C)CC1=CC=CC=C1CNC(=O)C1=CC=CC(C(=O)[O-])=N1	REAL300004585403	0	42	0.0	-59.27	345.13	7.58	-51.69
CC(SC1=CC=CC=C1C(=O)NCC1=CC=CC=C1C[NH+](C)C)C(=O)[O-]	REAL300004585404	0	50	0.0	-74.36	399.65	11.05	-63.31
CCOC1=CC(C(=O)NCC2=CC=CC=C2C[NH+](C)C)=CC=C1OCC(=O)[O-]	REAL300004585405	0	54	0.0	-73.83	426.38	10.93	-62.90
C[NH+](C)CC1=CC=CC=C1CNC(=O)CCC1=CC=C(C(=O)[O-])C=C1	REAL300004585406	0	49	0.0	-76.43	390.40	11.47	-64.96
C[NH+](C)CC1=CC=CC=C1CNC(=O)C1=CC=NC(C(=O)[O-])=C1	REAL300004585407	0	42	0.0	-79.85	343.16	7.53	-72.32
C[NH+](C)CC1=CC=CC=C1CNC(=O)C=CC1=CC=C(C(=O)[O-])C=C1	REAL300004585408	0	47	0.0	-75.35	381.56	10.49	-64.86
C[NH+](C)CC1=CC=CC=C1CNC(=O)C1=CC(C(=O)[O-])=CC([N+](=O)[O-])=C1	REAL300004585409	0	45	0.0	-69.44	375.23	9.96	-59.48
C[NH+](C)CC1=CC=CC=C1CNC(=O)C1=CC(C(=O)[O-])=CC([N+](=O)[O-])=C1	REAL300004585410	0	45	0.0	-69.44	375.23	9.96	-59.48
CC1=C(C(=O)[O-])C=NN1C1=CC=C(C(=O)NCC2=CC=CC=C2C[NH+](C)C)C=C1	REAL300004585411	0	53	0.0	-77.74	419.12	11.44	-66.30
C[NH+](C)CC1=CC=CC=C1CNC(=O)C1=CC(C(=O)[O-])=NN1C1=CC=CC=C1	REAL300004585412	0	50	0.0	-73.27	405.15	10.32	-62.95
C[NH+](C)CC1=CC=CC=C1CNC(=O)C1=CC=C(C(=O)[O-])O1	REAL300004585413	0	40	0.0	-59.61	333.53	7.69	-51.92
C[NH+](C)CC1=CC=CC=C1CNC(=O)CCC1=CC=CC=C1C(=O)[O-]	REAL300004585414	0	49	0.0	-57.31	384.50	10.53	-46.78
CC1=CC(C(=O)NCC2=CC=CC=C2C[NH+](C)C)=CC(C)=C1OCC(=O)[O-]	REAL300004585415	0	53	0.0	-70.96	419.15	11.82	-59.14
C[NH+](C)CC1=CC=CC=C1CNC(=O)CC1=CC=CC(C(=O)[O-])=C1	REAL300004585416	0	46	0.0	-72.63	368.99	10.66	-61.97
C[NH+](C)CC1=CC=CC=C1CNC(=O)C1CCCC(C(=O)[O-])C1	REAL300004585417	0	49	0.0	-82.62	357.34	9.76	-72.86
C[NH+](C)CC1=CC=CC=C1CNC(=O)C1=CC=C(C(=O)[O-])N=C1	REAL300004585418	0	42	0.0	-66.15	340.19	8.21	-57.94
C[NH+](C)CC1=CC=CC=C1CNC(=O)C1=CC=C(C(=O)[O-])C=N1	REAL300004585419	0	42	0.0	-55.94	341.77	8.26	-47.68
C[NH+](C)CC1=CC=CC=C1CNC(=O)CC(C)(C)CC(=O)[O-]	REAL300004585420	0	48	0.0	-68.66	353.49	9.41	-59.25
C[NH+](C)CC1=CC=CC=C1CNC(=O)C1=CC=C(C(=O)[O-])C=C1F	REAL300004585421	0	43	0.0	-69.73	351.61	9.37	-60.36
C[NH+](C)CC1=CC=CC=C1CNC(=O)C1=CN=C(C(=O)[O-])C=N1	REAL300004585422	0	41	0.0	-63.79	340.00	5.71	-58.08
C[NH+](C)CC1=CC=CC=C1CNC(=O)[C@H]1CC[C@H](C(=O)[O-])CC1	REAL300004585423	0	49	0.0	-68.52	368.97	10.22	-58.30
C[NH+](C)CC1=CC=CC=C1CNC(=O)C1CCC(C(=O)[O-])CC1	REAL300004585424	0	49	0.0	-70.43	373.18	9.54	-60.89
C[NH+](C)CC1=CC=CC=C1CNC(=O)CC1=CC=C(C(=O)[O-])C=C1	REAL300004585425	0	46	0.0	-84.80	369.06	10.66	-74.14
C[NH+](C)CC1=CC=CC=C1CNC(=O)CN1C=C(C(=O)[O-])N=N1	REAL300004585426	0	42	0.0	-84.42	345.86	6.63	-77.79
CC1=NC(C(=O)NCC2=CC=CC=C2C[NH+](C)C)=CC=C1C(=O)[O-]	REAL300004585427	0	45	0.0	-61.16	360.71	8.08	-53.08
C[NH+](C)CC1=CC=CC=C1CNC(=O)C1=CC(Br)=CC(C(=O)[O-])=C1	REAL300004585428	0	43	0.0	-70.62	368.36	9.90	-60.72
C[NH+](C)CC1=CC=CC=C1CNC(=O)C1=CC=C(C(=O)[O-])C=C1	REAL300004585429	0	43	0.0	-68.16	344.13	9.89	-58.27
C[NH+](C)CC1=CC=CC=C1CNC(=O)[C@H]1CC[C@@H](C(=O)[O-])C1	REAL300004585430	0	46	0.0	-78.52	352.59	9.45	-69.07
C[NH+](C)CC1=CC=CC=C1CNC(=O)C1=CC=CC(CC(=O)[O-])=C1	REAL300004585431	0	46	0.0	-67.13	366.56	10.76	-56.37
C[NH+](C)CC1=CC=CC=C1CNC(=O)C1=CC=CC=C1C1=CC=CC=C1C(=O)[O-]	REAL300004585432	0	53	0.0	-53.90	413.07	12.68	-41.22
C[NH+](C)CC1=CC=CC=C1CNC(=O)C1=C(CC(=O)[O-])OC=C1	REAL300004585433	0	43	0.0	-62.67	346.85	8.90	-53.77
CC1=COC(CC(=O)[O-])=C1C(=O)NCC1=CC=CC=C1C[NH+](C)C	REAL300004585434	0	46	0.0	-42.55	373.34	8.48	-34.07
C[NH+](C)CC1=CC=CC=C1CNC(=O)C1=CC(C(=O)[O-])=CC=N1	REAL300004585435	0	42	0.0	-63.92	341.64	8.26	-55.66
C[NH+](C)CC1=CC=CC=C1CNC(=O)C12CC(C(=O)[O-])(C1)C2	REAL300004585436	0	44	0.0	-65.30	347.63	9.55	-55.75
C[NH+](C)CC1=CC=CC=C1CNC(=O)CC1CCC(C(=O)[O-])CC1	REAL300004585437	0	52	0.0	-76.21	391.85	10.23	-65.98
C[NH+](C)CC1=CC=CC=C1CNC(=O)C12CCC(C(=O)[O-])(CC1)C2	REAL300004585438	0	50	0.0	-77.34	380.98	9.69	-67.65
C[NH+](C)CC1=CC=CC=C1CNC(=O)C12CCC(C(=O)[O-])(CC1)CC2	REAL300004585439	0	53	0.0	-73.28	390.56	10.21	-63.07
C[NH+](C)CC1=CC=CC=C1CNC(=O)CC(C)(C)CC(=O)[O-]	REAL300004585440	0	48	0.0	-68.66	353.49	9.41	-59.25
C[NH+](C)CC1=CC=CC=C1CNC(=O)C1=CC=NC2=C(C(=O)[O-])C=NN21	REAL300004585441	0	45	0.0	-73.22	368.91	8.60	-64.62
C[NH+](C)CC1=CC=CC=C1CNC(=O)C1=C(CC(=O)[O-])C2=CC=CC=C2N1	REAL300004585442	0	50	0.0	-67.65	396.19	10.69	-56.96
C[NH+](C)CC1=CC=CC=C1CNC(=O)C1=NOC(C(=O)[O-])=C1	REAL300004585443	0	39	0.0	-58.86	327.88	6.88	-51.98
C[NH+](C)CC1=CC=CC=C1CNC(=O)C1(C(=O)[O-])CCCC1	REAL300004585444	0	46	0.0	-62.99	351.20	8.98	-54.01
C[NH+](C)CC1=CC=CC=C1CNC(=O)CC1CCCC2=CC=C(C(=O)[O-])C=C21	REAL300004585445	0	56	0.0	-73.05	423.45	12.87	-60.18
CC1=C(C(=O)NCC2=CC=CC=C2C[NH+](C)C)C=C(C(=O)[O-])O1	REAL300004585446	0	43	0.0	-63.87	350.20	8.45	-55.42
CC1=C(C(=O)[O-])OC(C(=O)NCC2=CC=CC=C2C[NH+](C)C)=C1	REAL300004585447	0	43	0.0	-51.95	348.72	8.98	-42.97
C[NH+](C)CC1=CC=CC=C1CNC(=O)CN1C=C(C(=O)[O-])C=N1	REAL300004585448	0	43	0.0	-77.54	353.79	7.45	-70.09
C[NH+](C)CC1=CC=CC=C1CNC(=O)C1=CC=C(C=CC(=O)[O-])O1	REAL300004585449	0	44	0.0	-58.35	363.60	9.55	-48.80
C[NH+](C)CC1=CC=CC=C1CNC(=O)C1(C(=O)[O-])CC2(CCC2)C1	REAL300004585450	0	50	0.0	-54.88	375.52	10.68	-44.20
C[NH+](C)CC1=CC=CC=C1CNC(=O)C1=CC=C(OCC(=O)[O-])C=C1	REAL300004585451	0	47	0.0	-70.30	378.07	9.59	-60.71
C[NH+](C)CC1=CC=CC=C1CNC(=O)C1CC(C(=O)[O-])=NN1C1=CC=CC=C1	REAL300004585452	0	52	0.0	-87.74	411.27	10.41	-77.33
C[NH+](C)CC1=CC=CC=C1CNC(=O)CCSCC(=O)[O-]	REAL300004585453	0	43	0.0	-68.01	356.91	8.49	-59.52
C[NH+](C)CC1=CC=CC=C1CNC(=O)C1=CC=C(C(=O)[O-])C=N1	REAL300004585454	0	42	0.0	-55.94	341.77	8.26	-47.68
CN1N=C(C(=O)[O-])C=C1C(=O)NCC1=CC=CC=C1C[NH+](C)C	REAL300004585455	0	43	0.0	-63.58	346.36	7.64	-55.94
C[C@@H]1C[C@H](C(=O)NCC2=CC=CC=C2C[NH+](C)C)O[C@H]1C(=O)[O-]	REAL300004585456	0	47	0.0	-71.22	369.37	8.82	-62.40
C[NH+](C)CC1=CC=CC=C1CNC(=O)C(C)(C)CCC(=O)[O-]	REAL300004585457	0	48	0.0	-72.54	365.04	8.85	-63.69
C[NH+](C)CC1=CC=CC=C1CNC(=O)C1=CC=C(CC(=O)[O-])C=C1	REAL300004585458	0	46	0.0	-64.93	369.25	10.08	-54.85
C[NH+](C)CC1=CC=CC=C1CNC(=O)C1=CC=C(C=CC(=O)[O-])C=C1	REAL300004585459	0	47	0.0	-72.37	379.15	10.59	-61.78
C[NH+](C)CC1=CC=CC=C1CNC(=O)C=CC1=CC(C(=O)[O-])=CO1	REAL300004585460	0	44	0.0	-71.07	366.12	8.74	-62.33
C[NH+](C)CC1=CC=CC=C1CNC(=O)C1=CC=CC=C1CCC(=O)[O-]	REAL300004585461	0	49	0.0	-74.42	379.00	11.51	-62.91
C[NH+](C)CC1=CC=CC=C1CNC(=O)COCC1=C(C(=O)[O-])N=CO1	REAL300004585462	0	46	0.0	-73.23	379.84	5.04	-68.19
C[NH+](C)CC1=CC=CC=C1CNC(=O)C=CC1=CC=C(C(=O)[O-])O1	REAL300004585463	0	44	0.0	-67.72	367.68	9.11	-58.61
C[NH+](C)CC1=CC=CC=C1CNC(=O)[C@H]1CC[C@@H](C(=O)[O-])C1	REAL300004585464	0	46	0.0	-78.52	352.59	9.45	-69.07
CC1=CC=C(C(=O)NCC2=CC=CC=C2C[NH+](C)C)C=C1C(=O)[O-]	REAL300004585465	0	46	0.0	-76.71	360.54	10.44	-66.27
C[NH+](C)CC1=CC=CC=C1CNC(=O)C1=CN=CC(C(=O)[O-])=C1	REAL300004585466	0	42	0.0	-70.16	342.23	7.51	-62.65
CC1=NC=C(C(=O)[O-])C=C1C(=O)NCC1=CC=CC=C1C[NH+](C)C	REAL300004585467	0	45	0.0	-50.89	355.94	8.77	-42.12
C[NH+](C)CC1=CC=CC=C1CNC(=O)CN1C=CC(C(=O)[O-])=N1	REAL300004585468	0	43	0.0	-91.10	353.12	7.47	-83.63
C[NH+](C)CC1=CC=CC=C1CNC(=O)CCCN1C=CC(C(=O)[O-])=N1	REAL300004585469	0	49	0.0	-90.89	396.75	8.84	-82.05
C[NH+](C)CC1=CC=CC=C1CNC(=O)[C@H]1CC[C@@H](CCC(=O)[O-])O1	REAL300004585470	0	50	0.0	-76.10	390.87	9.26	-66.84
C[NH+](C)CC1=CC=CC=C1CNC(=O)CC[C@@H]1C[C@H](C(=O)[O-])CO1	REAL300004585471	0	50	0.0	-72.52	389.85	8.11	-64.41
CC1=C(C(=O)NCC2=CC=CC=C2C[NH+](C)C)OC(C(=O)[O-])=C1	REAL300004585472	0	43	0.0	-59.98	351.33	8.37	-51.61
C[NH+](C)CC1=CC=CC=C1CNC(=O)[C@@H]1C2C=CC(CC2)[C@@H]1C(=O)[O-]	REAL300004585473	0	51	0.0	-58.02	367.77	11.32	-46.70
C[NH+](C)CC1=CC=CC=C1CNC(=O)[C@H]1CCCC[C@H]1C(=O)[O-]	REAL300004585474	0	49	0.0	-58.88	357.75	10.74	-48.14
C[NH+](C)CC1=CC=CC=C1CNC(=O)CN1CCCC(C(=O)[O-])C1	REAL300004585475	1	51	0.0	-65.16	383.49	8.03	-57.13
C[NH+](C)CC1=CC=CC=C1CNC(=O)C1(C(=O)[O-])CC1C1=CC=CC=C1	REAL300004585476	0	50	0.0	-44.54	386.98	11.12	-33.42
C[NH+](C)CC1=CC=CC=C1CNC(=O)C1=C(CC(=O)[O-])C2=CC=CC=C2N1	REAL300004585477	0	50	0.0	-67.65	396.19	10.69	-56.96
C[NH+](C)CC1=CC=CC=C1CNC(=O)CN1C=C(C(=O)[O-])C2=CC=CC=C21	REAL300004585478	0	50	0.0	-98.34	402.33	12.11	-86.23
C[NH+](C)CC1=CC=CC=C1CNC(=O)C1CC2(CC2C(=O)[O-])C1	REAL300004585479	0	47	0.0	-74.80	365.14	10.28	-64.52
CC(C)[C@@]1(C(=O)[O-])C[C@@H]1C(=O)NCC1=CC=CC=C1C[NH+](C)C	REAL300004585480	0	49	0.0	-72.36	376.68	10.50	-61.86
CC1=CC=C(C(=O)[O-])C=C1C(=O)NCC1=CC=CC=C1C[NH+](C)C	REAL300004585481	0	46	0.0	-52.91	361.19	10.57	-42.34
C[NH+](C)CC1=CC=CC=C1CNC(=O)C1CC(C)(C(=O)[O-])C1	REAL300004585482	0	46	0.0	-65.39	356.24	8.71	-56.68
C[NH+](C)CC1=CC=CC=C1CNC(=O)C1=C(C(=O)[O-])SC=C1	REAL300004585483	0	40	0.0	-70.42	334.55	9.24	-61.18
C[NH+](C)CC1=CC=CC=C1CNC(=O)C1=CC(C(=O)[O-])=NN1	REAL300004585484	0	40	0.0	-73.70	330.91	5.71	-67.99
CC1=C(C(=O)[O-])C=NC=C1C(=O)NCC1=CC=CC=C1C[NH+](C)C	REAL300004585485	0	45	0.0	-66.92	350.16	8.72	-58.20
CC1=CC(C(=O)[O-])=CC=C1C(=O)NCC1=CC=CC=C1C[NH+](C)C	REAL300004585486	0	46	0.0	-67.14	360.09	10.62	-56.52
C[NH+](C)CC1=CC=CC=C1CNC(=O)C1=CC=C(C(=O)[O-])C=C1Cl	REAL300004585487	0	43	0.0	-65.93	356.52	10.47	-55.46
C[NH+](C)CC1=CC=CC=C1CNC(=O)C1CC2(CC(C(=O)[O-])C2)C1	REAL300004585488	0	50	0.0	-73.09	387.96	10.17	-62.92
COC1=CC(C(=O)[O-])=NC(C(=O)NCC2=CC=CC=C2C[NH+](C)C)=C1	REAL300004585489	0	46	0.0	-47.85	372.22	7.58	-40.27
CN1C(C(=O)[O-])=CC=C1C(=O)NCC1=CC=CC=C1C[NH+](C)C	REAL300004585490	0	44	0.0	-69.06	349.63	8.52	-60.54
C[NH+](C)CC1=CC=CC=C1CNC(=O)C1(C(=O)[O-])CC=CC1	REAL300004585491	0	44	0.0	-61.52	343.49	8.84	-52.68
C[NH+](C)CC1=CC=CC=C1CNC(=O)C1=CC=C(CCC(=O)[O-])C=C1	REAL300004585492	0	49	0.0	-69.12	390.65	10.88	-58.24
CC1=NNC(C(=O)NCC2=CC=CC=C2C[NH+](C)C)=C1C(=O)[O-]	REAL300004585493	0	43	0.0	-69.00	342.57	7.11	-61.89
C[NH+](C)CC1=CC=CC=C1CNC(=O)CC1(CC(=O)[O-])CC1	REAL300004585494	0	46	0.0	-68.47	356.18	9.66	-58.81
C[NH+](C)CC1=CC=CC=C1CNC(=O)C1CC2(C1)C(C(=O)[O-])C2(F)F	REAL300004585495	0	47	0.0	-72.64	378.46	10.46	-62.18
C[NH+](C)CC1=CC=CC=C1CNC(=O)C1=CSC(C(=O)[O-])=N1	REAL300004585496	0	39	0.0	-47.87	334.02	7.14	-40.73
CC1=C(C(=O)NCC2=CC=CC=C2C[NH+](C)C)C=C(C(=O)[O-])S1	REAL300004585497	0	43	0.0	-53.94	353.62	9.83	-44.11
C[NH+](C)CC1=CC=CC=C1CNC(=O)C1=CC2=C(SC(C(=O)[O-])=C2)S1	REAL300004585498	0	43	0.0	-71.47	376.91	9.86	-61.61
COC1=CC(C(=O)[O-])=C(Cl)C(C(=O)NCC2=CC=CC=C2C[NH+](C)C)=C1	REAL300004585499	0	47	0.0	-71.00	384.80	8.98	-62.02
CC1=C(C(=O)[O-])C=CC(F)=C1C(=O)NCC1=CC=CC=C1C[NH+](C)C	REAL300004585500	0	46	0.0	-61.73	373.19	9.44	-52.29
C[NH+](C)CC1=CC=CC=C1CNC(=O)C1=CC2=C(C(=O)[O-])C=CC=C2S1	REAL300004585501	0	46	0.0	-75.83	382.18	10.58	-65.25
C[NH+](C)CC1=CC=CC=C1CNC(=O)CCC1=CC=CN=C1C(=O)[O-]	REAL300004585502	0	48	0.0	-77.11	378.09	9.46	-67.65
C[NH+](C)CC1=CC=CC=C1CNC(=O)C12CC(C(=O)[O-])(C1)CO2	REAL300004585503	0	45	0.0	-63.87	357.23	6.88	-56.99
C[NH+](C)CC1=CC=CC=C1CNC(=O)/C=C/C1=CC=C(C(=O)[O-])C=C1	REAL300004585504	0	47	0.0	-74.85	378.87	11.17	-63.68
C[NH+](C)CC1=CC=CC=C1CNC(=O)C1(C(=O)[O-])CC2(CCC2)C1	REAL300004585505	0	50	0.0	-54.88	375.52	10.68	-44.20
CN1N=CC(C(=O)[O-])=C1C(=O)NCC1=CC=CC=C1C[NH+](C)C	REAL300004585506	0	43	0.0	-76.96	353.07	6.71	-70.25
C[NH+](C)CC1=CC=CC=C1CNC(=O)C1=CC2=C(N1)C(C(=O)[O-])=CS2	REAL300004585507	0	44	0.0	-62.50	372.26	8.30	-54.20
C[NH+](C)CC1=CC=CC=C1CNC(=O)C1=CC2=C(C=C(C(=O)[O-])S2)N1	REAL300004585508	0	44	0.0	-69.71	369.71	9.14	-60.57
C[NH+](C)CC1=CC=CC=C1CNC(=O)C1=CC2=C(N1)C(C(=O)[O-])=CO2	REAL300004585509	0	44	0.0	-57.47	360.92	8.13	-49.34
CC1=C(C(=O)[O-])C=CC=C1C(=O)NCC1=CC=CC=C1C[NH+](C)C	REAL300004585510	0	46	0.0	-77.41	354.12	10.46	-66.95
C[NH+](C)CC1=CC=CC=C1CNC(=O)C=CC1=CC=C(C(=O)[O-])N=C1	REAL300004585511	0	46	0.0	-75.54	374.63	9.41	-66.13
C=C1CCC1(C(=O)[O-])C(=O)NCC1=CC=CC=C1C[NH+](C)C	REAL300004585512	0	44	0.0	-58.86	347.16	8.76	-50.10
C[NH+](C)CC1=CC=CC=C1CNC(=O)C1=CC(C(=O)[O-])=CS1	REAL300004585513	0	40	0.0	-72.97	340.31	8.30	-64.67
C[NH+](C)CC1=CC=CC=C1CNC(=O)[C@@H]1[C@H]2CC[C@H](O2)[C@@H]1C(=O)[O-]	REAL300004585514	0	48	0.0	-73.91	367.28	7.80	-66.11
C[NH+](C)CC1=CC=CC=C1CNC(=O)C1=CC=CC2=C(C(=O)[O-])C=CC=C12	REAL300004585515	0	49	0.0	-74.09	380.37	12.06	-62.03
CC(C)[C@]1(C(=O)NCC2=CC=CC=C2C[NH+](C)C)C[C@H]1C(=O)[O-]	REAL300004585516	0	49	0.0	-46.76	373.69	8.94	-37.82
CC1=CC(C(=O)[O-])=CC=C1CC(=O)NCC1=CC=CC=C1C[NH+](C)C	REAL300004585517	0	49	0.0	-83.73	388.44	10.44	-73.29
C[NH+](C)CC1=CC=CC=C1CNC(=O)CC1=CC(C(=O)[O-])=CS1	REAL300004585518	0	43	0.0	-74.48	360.26	9.79	-64.69
C[NH+](C)CC1=CC=CC=C1CNC(=O)CC1=CC=C(C(=O)[O-])C(F)=C1	REAL300004585519	0	46	0.0	-83.75	376.22	10.01	-73.74
C[NH+](C)CC1=CC=CC=C1CNC(=O)[C@H]1[C@@H](C(=O)[O-])C1(C)C	REAL300004585520	0	46	0.0	-71.77	351.08	9.50	-62.27
C[NH+](C)CC1=CC=CC=C1CNC(=O)C1=C2CCCCC2=C(C(=O)[O-])S1	REAL300004585521	0	50	0.0	-64.94	396.05	10.83	-54.11
C[NH+](C)CC1=CC=CC=C1CNC(=O)C12CCC(C(=O)[O-])(CC1)CC2	REAL300004585522	0	53	0.0	-73.28	390.56	10.21	-63.07
O=C(C[N@H+]1CCCC(C(=O)[O-])C1)NCC1=NN=C2CCCCN12	REAL300004585590	0	46	0.0	-55.56	354.68	7.42	-48.14
O=C(C[N@@H+]1CCCC(C(=O)[O-])C1)NCC1=NN=C2CCCCN12	REAL300004585590	1	46	0.0	-51.59	347.93	7.38	-44.21
CC(C)C1=[NH+]C=CN1CCNC(=O)C1=CC=C(C(=O)[O-])C=C1	REAL300004585632	1	41	0.0	-70.01	336.04	8.10	-61.91
CC(C)C1=[NH+]C=CN1CCNC(=O)C1=CC=CC(OCC(=O)[O-])=C1	REAL300004585633	1	45	0.0	-76.23	367.13	8.36	-67.87
CC(C)C1=[NH+]C=CN1CCNC(=O)C1=CC=CC(C(=O)[O-])=C1	REAL300004585634	1	41	0.0	-79.06	336.05	8.09	-70.97
CC(C)C1=[NH+]C=CN1CCNC(=O)C1=CC=C(C(=O)[O-])S1	REAL300004585635	1	38	0.0	-62.42	330.34	7.26	-55.16
CC(C)C1=[NH+]C=CN1CCNC(=O)C1=CC=CC(C(=O)[O-])=N1	REAL300004585636	1	40	0.0	-56.78	334.16	6.37	-50.41
CC(C)C1=[NH+]C=CN1CCNC(=O)C1=CC=CC=C1SC(C)C(=O)[O-]	REAL300004585637	1	48	0.0	-76.30	388.87	9.85	-66.45
CCOC1=CC(C(=O)NCCN2C=C[NH+]=C2C(C)C)=CC=C1OCC(=O)[O-]	REAL300004585638	1	52	0.0	-75.29	418.12	9.05	-66.24
CC(C)C1=[NH+]C=CN1CCNC(=O)CCC1=CC=C(C(=O)[O-])C=C1	REAL300004585639	1	47	0.0	-74.10	382.12	9.58	-64.52
CC(C)C1=[NH+]C=CN1CCNC(=O)C1=CC=NC(C(=O)[O-])=C1	REAL300004585640	1	40	0.0	-81.54	332.13	6.33	-75.21
CC(C)C1=[NH+]C=CN1CCNC(=O)C=CC1=CC=C(C(=O)[O-])C=C1	REAL300004585641	1	45	0.0	-73.89	370.57	9.28	-64.61
CC(C)C1=[NH+]C=CN1CCNC(=O)CNS(=O)(=O)C1=CC=C(C(=O)[O-])C=C1	REAL300004585642	1	49	0.0	-72.68	414.78	4.47	-68.21
CC(C)C1=[NH+]C=CN1CCNC(=O)C1=CC(C(=O)[O-])=CC([N+](=O)[O-])=C1	REAL300004585643	1	43	0.0	-56.84	364.25	8.76	-48.08
CC(C)C1=[NH+]C=CN1CCNC(=O)C1=CC(C(=O)[O-])=CC([N+](=O)[O-])=C1	REAL300004585644	1	43	0.0	-56.84	364.25	8.76	-48.08
CC1=C(C(=O)[O-])C=NN1C1=CC=C(C(=O)NCCN2C=C[NH+]=C2C(C)C)C=C1	REAL300004585645	1	51	0.0	-75.85	411.05	9.65	-66.20
CC(C)C1=[NH+]C=CN1CCNC(=O)C1=CC(C(=O)[O-])=NN1C1=CC=CC=C1	REAL300004585646	1	48	0.0	-70.93	394.17	9.10	-61.83
CC(C)C1=[NH+]C=CN1CCNC(=O)CCC1=CC=CC=C1C(=O)[O-]	REAL300004585647	1	47	0.0	-65.34	373.57	9.30	-56.04
CC1=CC(C(=O)NCCN2C=C[NH+]=C2C(C)C)=CC(C)=C1OCC(=O)[O-]	REAL300004585648	1	51	0.0	-72.11	411.15	9.93	-62.18
CC(C)C1=[NH+]C=CN1CCNC(=O)CC1=CC=CC(C(=O)[O-])=C1	REAL300004585649	1	44	0.0	-77.90	360.72	8.75	-69.15
CC(C)C1=[NH+]C=CN1CCNC(=O)C1CCCC(C(=O)[O-])C1	REAL300004585650	1	47	0.0	-76.26	362.16	8.33	-67.93
CC(C)C1=[NH+]C=CN1CCNC(=O)C1=CC=C(C(=O)[O-])N=C1	REAL300004585651	1	40	0.0	-69.95	331.92	6.31	-63.64
CC(C)C1=[NH+]C=CN1CCNC(=O)C1=CC=C(C(=O)[O-])C=N1	REAL300004585652	1	40	0.0	-59.73	333.45	6.36	-53.37
CC(C)C1=[NH+]C=CN1CCNC(=O)C1=CC=C(C(=O)[O-])C=C1F	REAL300004585653	1	41	0.0	-70.13	340.57	8.16	-61.97
CC(C)C1=[NH+]C=CN1CCNC(=O)C1=CN=C(C(=O)[O-])C=N1	REAL300004585654	1	39	0.0	-62.27	329.03	4.49	-57.78
CC(C)C1=[NH+]C=CN1CCNC(=O)[C@H]1CC[C@H](C(=O)[O-])CC1	REAL300004585655	1	47	0.0	-68.51	360.88	8.29	-60.22
CC(C)C1=[NH+]C=CN1CCNC(=O)C1CCC(C(=O)[O-])CC1	REAL300004585656	1	47	0.0	-72.03	355.65	8.18	-63.85
CC(C)C1=[NH+]C=CN1CCNC(=O)CC1=CC=C(C(=O)[O-])C=C1	REAL300004585657	1	44	0.0	-80.11	360.72	8.77	-71.34
CC(C)C1=[NH+]C=CN1CCNC(=O)CN1C=C(C(=O)[O-])N=N1	REAL300004585658	1	40	0.0	-81.65	337.87	4.74	-76.91
CC1=NC(C(=O)NCCN2C=C[NH+]=C2C(C)C)=CC=C1C(=O)[O-]	REAL300004585659	1	43	0.0	-59.75	349.72	6.88	-52.87
CC(C)C1=[NH+]C=CN1CCNC(=O)C1=CC(Br)=CC(C(=O)[O-])=C1	REAL300004585660	1	41	0.0	-71.71	357.33	8.68	-63.03
CC(C)C1=[NH+]C=CN1CCNC(=O)C1=CC=C(C(=O)[O-])C=C1	REAL300004585661	1	41	0.0	-70.01	336.04	8.10	-61.91
CC(C)C1=[NH+]C=CN1CCNC(=O)C1=CC=CC(CC(=O)[O-])=C1	REAL300004585662	1	44	0.0	-72.55	358.23	8.85	-63.70
CC(C)C1=[NH+]C=CN1CCNC(=O)C1=CC=CC=C1C1=CC=CC=C1C(=O)[O-]	REAL300004585663	1	51	0.0	-66.30	402.10	11.46	-54.84
CC(C)C1=[NH+]C=CN1CCNC(=O)C1=C(CC(=O)[O-])OC=C1	REAL300004585664	1	41	0.0	-70.54	338.48	7.00	-63.54
CC(C)C1=[NH+]C=CN1CCNC(=O)C1=CC(C(=O)[O-])=CC=N1	REAL300004585665	1	40	0.0	-66.69	333.65	6.38	-60.31
CC(C)C1=[NH+]C=CN1CCNC(=O)CC1CCC(C(=O)[O-])CC1	REAL300004585666	1	50	0.0	-74.77	380.86	9.01	-65.76
CC(C)C1=[NH+]C=CN1CCNC(=O)C12CCC(C(=O)[O-])(CC1)C2	REAL300004585667	1	48	0.0	-77.15	370.27	8.48	-68.67
CC(C)C1=[NH+]C=CN1CCNC(=O)C12CCC(C(=O)[O-])(CC1)CC2	REAL300004585668	1	51	0.0	-71.72	379.66	8.99	-62.73
CC(C)C1=[NH+]C=CN1CCNC(=O)C1=CC=NC2=C(C(=O)[O-])C=NN21	REAL300004585669	1	43	0.0	-70.57	357.91	7.39	-63.18
CC(C)C1=[NH+]C=CN1CCNC(=O)C1=C(CC(=O)[O-])C2=CC=CC=C2N1	REAL300004585670	1	48	0.0	-75.62	388.20	8.80	-66.82
CC(C)C1=[NH+]C=CN1CCNC(=O)CC1CCCC2=CC=C(C(=O)[O-])C=C21	REAL300004585671	1	54	0.0	-68.28	419.18	11.12	-57.16
CC1=C(C(=O)NCCN2C=C[NH+]=C2C(C)C)C=C(C(=O)[O-])O1	REAL300004585672	1	41	0.0	-62.38	339.17	7.23	-55.15
CC1=C(C(=O)[O-])OC(C(=O)NCCN2C=C[NH+]=C2C(C)C)=C1	REAL300004585673	1	41	0.0	-58.04	340.39	7.07	-50.97
CC(C)C1=[NH+]C=CN1CCNC(=O)CN1C=C(C(=O)[O-])C=N1	REAL300004585674	1	41	0.0	-77.69	342.79	6.23	-71.46
CC(C)C1=[NH+]C=CN1CCNC(=O)C1=CC=C(C=CC(=O)[O-])O1	REAL300004585675	1	42	0.0	-61.86	355.60	7.68	-54.18
CC(C)C1=[NH+]C=CN1CCNC(=O)C1(C(=O)[O-])CC2(CCC2)C1	REAL300004585676	1	48	0.0	-49.61	367.21	8.80	-40.81
CC(C)C1=[NH+]C=CN1CCNC(=O)C1=CC=C(OCC(=O)[O-])C=C1	REAL300004585677	1	45	0.0	-69.78	367.08	8.37	-61.41
CC(C)C1=[NH+]C=CN1CCNC(=O)C1CC(C(=O)[O-])=NN1C1=CC=CC=C1	REAL300004585678	1	50	0.0	-77.66	404.22	8.65	-69.01
CC(C)C1=[NH+]C=CN1CCNC(=O)C1=CC=C(C(=O)[O-])C=N1	REAL300004585679	1	40	0.0	-59.73	333.45	6.36	-53.37
CC(C)C1=[NH+]C=CN1CCNC(=O)C1=CC(C(=O)[O-])=NN1C	REAL300004585680	1	41	0.0	-67.68	338.49	5.75	-61.93
CC(C)C1=[NH+]C=CN1CCNC(=O)[C@H]1C[C@@H](C)[C@H](C(=O)[O-])O1	REAL300004585681	1	45	0.0	-74.91	358.42	7.60	-67.31
CC(C)C1=[NH+]C=CN1CCNC(=O)C1=CC=C(CC(=O)[O-])C=C1	REAL300004585682	1	44	0.0	-66.83	358.25	8.86	-57.97
CC(C)C1=[NH+]C=CN1CCNC(=O)C1=CC=C(C=CC(=O)[O-])C=C1	REAL300004585683	1	45	0.0	-71.58	368.15	9.37	-62.21
CC(C)C1=[NH+]C=CN1CCNC(=O)C=CC1=CC(C(=O)[O-])=CO1	REAL300004585684	1	42	0.0	-70.10	355.12	7.52	-62.58
CC(C)C1=[NH+]C=CN1CCNC(=O)C1=CC=CC=C1CCC(=O)[O-]	REAL300004585685	1	47	0.0	-73.79	371.03	9.62	-64.17
CC(C)C1=[NH+]C=CN1CCNC(=O)C=CC1=CC=C(C(=O)[O-])O1	REAL300004585686	1	42	0.0	-66.01	356.68	7.91	-58.10
CC1=CC=C(C(=O)NCCN2C=C[NH+]=C2C(C)C)C=C1C(=O)[O-]	REAL300004585687	1	44	0.0	-78.33	352.04	8.62	-69.71
CC(C)C1=[NH+]C=CN1CCNC(=O)C1=CN=CC(C(=O)[O-])=C1	REAL300004585688	1	40	0.0	-71.30	331.21	6.28	-65.02
CC1=NC=C(C(=O)[O-])C=C1C(=O)NCCN1C=C[NH+]=C1C(C)C	REAL300004585689	1	43	0.0	-56.85	347.50	6.95	-49.90
CC(C)C1=[NH+]C=CN1CCNC(=O)CN1C=CC(C(=O)[O-])=N1	REAL300004585690	1	41	0.0	-87.69	342.12	6.26	-81.43
CC(C)C1=[NH+]C=CN1CCNC(=O)CCCN1C=CC(C(=O)[O-])=N1	REAL300004585691	1	47	0.0	-87.85	385.73	7.63	-80.22
CC(C)C1=[NH+]C=CN1CCNC(=O)[C@H]1CC[C@@H](CCC(=O)[O-])O1	REAL300004585692	1	48	0.0	-76.73	379.91	8.03	-68.70
CC(C)C1=[NH+]C=CN1CCNC(=O)CC[C@@H]1C[C@H](C(=O)[O-])CO1	REAL300004585693	1	48	0.0	-69.38	378.89	6.88	-62.50
CC1=C(C(=O)NCCN2C=C[NH+]=C2C(C)C)OC(C(=O)[O-])=C1	REAL300004585694	1	41	0.0	-57.97	340.29	7.17	-50.80
CC(C)C1=[NH+]C=CN1CCNC(=O)[C@@H]1C2C=CC(CC2)[C@@H]1C(=O)[O-]	REAL300004585695	1	49	0.0	-56.39	367.72	9.17	-47.22
CC(C)C1=[NH+]C=CN1CCNC(=O)[C@H]1CCCC[C@H]1C(=O)[O-]	REAL300004585696	1	47	0.0	-69.05	349.48	8.86	-60.19
CC(C)C1=NC=CN1CCNC(=O)C[N@@H+]1CCCC(C(=O)[O-])C1	REAL300004585697	0	49	0.0	-57.13	374.24	7.81	-49.32
CC(C)C1=NC=CN1CCNC(=O)C[N@H+]1CCCC(C(=O)[O-])C1	REAL300004585697	1	49	0.0	-53.39	372.32	7.38	-46.01
CC(C)C1=[NH+]C=CN1CCNC(=O)C1(C(=O)[O-])CC1C1=CC=CC=C1	REAL300004585698	1	48	0.0	-50.42	378.18	10.06	-40.36
CC(C)C1=[NH+]C=CN1CCNC(=O)C1=C(CC(=O)[O-])C2=CC=CC=C2N1	REAL300004585699	1	48	0.0	-75.62	388.20	8.80	-66.82
CC(C)C1=[NH+]C=CN1CCNC(=O)CN1C=C(C(=O)[O-])C2=CC=CC=C21	REAL300004585700	1	48	0.0	-88.25	394.06	10.21	-78.04
CC(C)C1=[NH+]C=CN1CCNC(=O)C1CC2(CC2C(=O)[O-])C1	REAL300004585701	1	45	0.0	-74.37	354.01	9.24	-65.13
CC(C)C1=[NH+]C=CN1CCNC(=O)[C@H]1C[C@]1(C(=O)[O-])C(C)C	REAL300004585702	1	47	0.0	-73.12	367.81	8.86	-64.26
CC1=CC=C(C(=O)[O-])C=C1C(=O)NCCN1C=C[NH+]=C1C(C)C	REAL300004585703	1	44	0.0	-58.35	352.09	8.77	-49.58
CC(C)C1=[NH+]C=CN1CCNC(=O)C1=C(C(=O)[O-])SC=C1	REAL300004585704	1	38	0.0	-75.00	323.83	8.03	-66.97
CC1=C(C(=O)[O-])C=NC=C1C(=O)NCCN1C=C[NH+]=C1C(C)C	REAL300004585705	1	43	0.0	-69.28	341.73	6.85	-62.43
CC1=CC(C(=O)[O-])=CC=C1C(=O)NCCN1C=C[NH+]=C1C(C)C	REAL300004585706	1	44	0.0	-69.98	352.08	8.77	-61.21
CC(C)C1=[NH+]C=CN1CCNC(=O)C1=CC=C(C(=O)[O-])C=C1Cl	REAL300004585707	1	41	0.0	-68.75	348.53	8.60	-60.15
CC(C)C1=[NH+]C=CN1CCNC(=O)C1CC2(CC(C(=O)[O-])C2)C1	REAL300004585708	1	48	0.0	-71.64	377.02	8.94	-62.70
COC1=CC(C(=O)[O-])=NC(C(=O)NCCN2C=C[NH+]=C2C(C)C)=C1	REAL300004585709	1	44	0.0	-54.89	363.90	5.69	-49.20
CC(C)C1=[NH+]C=CN1CCNC(=O)C1=CC=C(C(=O)[O-])N1C	REAL300004585710	1	42	0.0	-69.78	338.67	7.30	-62.48
CC(C)C1=[NH+]C=CN1CCNC(=O)C1=CC=C(CCC(=O)[O-])C=C1	REAL300004585711	1	47	0.0	-69.04	379.65	9.67	-59.37
CC(C)C1=[NH+]C=CN1CCNC(=O)C1=CSC(C(=O)[O-])=N1	REAL300004585713	1	37	0.0	-54.53	325.72	5.23	-49.30
CC1=C(C(=O)NCCN2C=C[NH+]=C2C(C)C)C=C(C(=O)[O-])S1	REAL300004585714	1	41	0.0	-59.29	346.47	7.94	-51.35
CC(C)C1=[NH+]C=CN1CCNC(=O)C1=CC2=C(SC(C(=O)[O-])=C2)S1	REAL300004585715	1	41	0.0	-70.49	365.86	8.67	-61.82
COC1=CC(C(=O)[O-])=C(Cl)C(C(=O)NCCN2C=C[NH+]=C2C(C)C)=C1	REAL300004585716	1	45	0.0	-72.08	373.75	7.76	-64.32
CC1=C(C(=O)[O-])C=CC(F)=C1C(=O)NCCN1C=C[NH+]=C1C(C)C	REAL300004585717	1	44	0.0	-62.13	363.82	8.49	-53.64
CC(C)C1=[NH+]C=CN1CCNC(=O)C1=CC2=C(C(=O)[O-])C=CC=C2S1	REAL300004585718	1	44	0.0	-76.91	371.22	9.37	-67.54
CC(C)C1=[NH+]C=CN1CCNC(=O)CCC1=CC=CN=C1C(=O)[O-]	REAL300004585719	1	46	0.0	-69.59	369.61	7.55	-62.04
CC(C)C1=[NH+]C=CN1CCNC(=O)C12CC(C(=O)[O-])(C1)CO2	REAL300004585720	1	43	0.0	-62.57	345.85	5.67	-56.90
CC(C)C1=[NH+]C=CN1CCNC(=O)/C=C/C1=CC=C(C(=O)[O-])C=C1	REAL300004585721	1	45	0.0	-73.88	370.57	9.28	-64.60
CC(C)C1=[NH+]C=CN1CCNC(=O)C1(C(=O)[O-])CC2(CCC2)C1	REAL300004585722	1	48	0.0	-49.61	367.21	8.80	-40.81
CC(C)C1=[NH+]C=CN1CCNC(=O)C1=C(C(=O)[O-])C=NN1C	REAL300004585723	1	41	0.0	-65.61	342.02	5.51	-60.10
CC(C)C1=[NH+]C=CN1CCNC(=O)C1=CC2=C(N1)C(C(=O)[O-])=CS2	REAL300004585724	1	42	0.0	-60.64	361.25	7.10	-53.54
CC(C)C1=[NH+]C=CN1CCNC(=O)C1=CC2=C(C=C(C(=O)[O-])S2)N1	REAL300004585725	1	42	0.0	-71.39	361.40	7.24	-64.15
CC(C)C1=[NH+]C=CN1CCNC(=O)C1=CC2=C(N1)C(C(=O)[O-])=CO2	REAL300004585726	1	42	0.0	-62.31	352.57	6.24	-56.07
CC1=C(C(=O)[O-])C=CC=C1C(=O)NCCN1C=C[NH+]=C1C(C)C	REAL300004585727	1	44	0.0	-76.04	346.20	8.64	-67.40
CC(C)C1=[NH+]C=CN1CCNC(=O)C=CC1=CC=C(C(=O)[O-])N=C1	REAL300004585728	1	44	0.0	-75.28	366.34	7.51	-67.77
CC(C)C1=[NH+]C=CN1CCNC(=O)C1=CC(C(=O)[O-])=CS1	REAL300004585729	1	38	0.0	-73.56	329.27	7.10	-66.46
CC(C)C1=[NH+]C=CN1CCNC(=O)[C@@H]1[C@H]2CC[C@H](O2)[C@@H]1C(=O)[O-]	REAL300004585730	1	46	0.0	-62.30	356.25	6.43	-55.87
CC(C)C1=[NH+]C=CN1CCNC(=O)C1=CC=CC2=C(C(=O)[O-])C=CC=C12	REAL300004585731	1	47	0.0	-76.50	372.05	10.17	-66.33
CC(C)C1=[NH+]C=CN1CCNC(=O)[C@@]1(C(C)C)C[C@H]1C(=O)[O-]	REAL300004585732	1	47	0.0	-70.19	364.09	8.26	-61.93
CC1=CC(C(=O)[O-])=CC=C1CC(=O)NCCN1C=C[NH+]=C1C(C)C	REAL300004585733	1	47	0.0	-81.62	377.45	9.24	-72.38
CC(C)C1=[NH+]C=CN1CCNC(=O)CC1=CC(C(=O)[O-])=CS1	REAL300004585734	1	41	0.0	-77.06	352.26	7.90	-69.16
CC(C)C1=[NH+]C=CN1CCNC(=O)CC1=CC=C(C(=O)[O-])C(F)=C1	REAL300004585735	1	44	0.0	-83.11	365.26	8.80	-74.31
CC(C)C1=[NH+]C=CN1CCNC(=O)C1=C2CCCCC2=C(C(=O)[O-])S1	REAL300004585736	1	48	0.0	-63.04	385.05	9.63	-53.41
CC(C)C1=[NH+]C=CN1CCNC(=O)C12CCC(C(=O)[O-])(CC1)CC2	REAL300004585737	1	51	0.0	-71.72	379.66	8.99	-62.73
O=C([O-])C1CCC[N@H+](CC(=O)N2CCC(N3C=CC=N3)CC2)C1	REAL300004585802	0	47	0.0	-49.76	346.74	7.70	-42.06
O=C([O-])C1CCC[N@@H+](CC(=O)N2CCC(N3C=CC=N3)CC2)C1	REAL300004585802	1	47	0.0	-53.51	354.28	8.17	-45.34
O=C([O-])C1CCC[N@H+](CC(=O)NCC2=NC(C3=CC=NC=C3)=NO2)C1	REAL300004585922	1	44	0.0	-54.68	363.30	4.30	-50.38
O=C([O-])C1CCC[N@@H+](CC(=O)NCC2=NC(C3=CC=NC=C3)=NO2)C1	REAL300004585922	1	44	0.0	-51.62	356.56	4.26	-47.36
CN1C=CN=C1COC1=CC=C(NC(=O)C[N@@H+]2CCCC(C(=O)[O-])C2)C=C1	REAL300004586114	0	51	0.0	-56.57	396.34	9.01	-47.56
CN1C=CN=C1COC1=CC=C(NC(=O)C[N@H+]2CCCC(C(=O)[O-])C2)C=C1	REAL300004586114	1	51	0.0	-58.58	401.84	8.95	-49.63
CC(CNC(=O)C[N@@H+]1CCCC(C(=O)[O-])C1)CN1C=CN=C1	REAL300004586205	0	46	0.0	-52.52	349.27	8.34	-44.18
CC(CNC(=O)C[N@H+]1CCCC(C(=O)[O-])C1)CN1C=CN=C1	REAL300004586205	1	46	0.0	-51.73	348.08	7.61	-44.12
O=C([O-])C1CCC[N@H+](CC(=O)N2CCN(CC=CC3=CC=CC=C3)CC2)C1	REAL300004586315	0	56	0.0	-44.71	413.95	9.66	-35.05
O=C([O-])C1CCC[N@@H+](CC(=O)N2CCN(CC=CC3=CC=CC=C3)CC2)C1	REAL300004586315	1	56	0.0	-47.46	421.45	10.13	-37.33
O=C([O-])C1CCC[N@H+](CC(=O)NCC2=CC3=C(CCCC3)S2)C1	REAL300004586439	0	47	0.0	-47.69	370.61	9.16	-38.53
O=C([O-])C1CCC[N@@H+](CC(=O)NCC2=CC3=C(CCCC3)S2)C1	REAL300004586439	1	47	0.0	-46.00	364.40	9.14	-36.86
O=C([O-])C1CCC[N@H+](CC(=O)NCCNC2=NC=CC=C2C(F)(F)F)C1	REAL300004586565	0	47	0.0	-51.79	383.10	6.90	-44.89
O=C([O-])C1CCC[N@@H+](CC(=O)NCCNC2=NC=CC=C2C(F)(F)F)C1	REAL300004586565	1	47	0.0	-51.13	382.45	6.88	-44.25
CC(O)C1=CC=C(CNC(=O)C[N@@H+]2CCCC(C(=O)[O-])C2)C=C1	REAL300004586698	0	47	0.0	-48.17	361.41	5.66	-42.51
CC(O)C1=CC=C(CNC(=O)C[N@H+]2CCCC(C(=O)[O-])C2)C=C1	REAL300004586698	1	47	0.0	-46.84	361.53	5.12	-41.72
O=C([O-])C1=CC=C(C(=O)NCCCC[NH+]2CCN(C3=CC=CC=C3)CC2)C=C1	REAL300004586740	0	55	0.0	-80.70	426.43	9.83	-70.87
O=C([O-])C1=CC=CC(C(=O)NCCCC[NH+]2CCN(C3=CC=CC=C3)CC2)=C1	REAL300004586741	0	55	0.0	-90.69	426.44	9.81	-80.88
O=C([O-])C1=CC=C(C(=O)NCCCC[NH+]2CCN(C3=CC=CC=C3)CC2)S1	REAL300004586742	0	52	0.0	-74.14	420.22	8.95	-65.19
O=C([O-])C1=CC=CC(C(=O)NCCCC[NH+]2CCN(C3=CC=CC=C3)CC2)=N1	REAL300004586743	0	54	0.0	-69.55	424.55	8.09	-61.46
O=C([O-])C1=CC(C(=O)NCCCC[NH+]2CCN(C3=CC=CC=C3)CC2)=CC=N1	REAL300004586744	0	54	0.0	-92.73	422.52	8.05	-84.68
O=C([O-])C1=CC=C(C(=O)NCCCC[NH+]2CCN(C3=CC=CC=C3)CC2)O1	REAL300004586745	0	52	0.0	-69.90	412.87	8.21	-61.69
O=C([O-])C1=CC(CC(=O)NCCCC[NH+]2CCN(C3=CC=CC=C3)CC2)=CC=C1	REAL300004586746	0	58	0.0	-88.94	451.11	10.48	-78.46
O=C([O-])C1(C(=O)NCCCC[NH+]2CCN(C3=CC=CC=C3)CC2)CC1	REAL300004586747	0	52	0.0	-62.52	397.58	8.46	-54.06
O=C([O-])C1(C(=O)NCCCC[NH+]2CCN(C3=CC=CC=C3)CC2)CC1	REAL300004586748	0	52	0.0	-62.52	397.58	8.46	-54.06
O=C([O-])C1CCCC(C(=O)NCCCC[NH+]2CCN(C3=CC=CC=C3)CC2)C1	REAL300004586749	0	61	0.0	-89.08	446.03	9.90	-79.18
O=C([O-])C1=CC=C(C(=O)NCCCC[NH+]2CCN(C3=CC=CC=C3)CC2)C=N1	REAL300004586750	0	54	0.0	-80.84	422.31	8.03	-72.81
O=C([O-])C1=CC=C(C(=O)NCCCC[NH+]2CCN(C3=CC=CC=C3)CC2)N=C1	REAL300004586751	0	54	0.0	-71.65	423.83	8.08	-63.57
CC(C)(CC(=O)[O-])CC(=O)NCCCC[NH+]1CCN(C2=CC=CC=C2)CC1	REAL300004586752	0	60	0.0	-79.21	435.59	9.24	-69.97
O=C([O-])C1=CC=C(C(=O)NCCCC[NH+]2CCN(C3=CC=CC=C3)CC2)C(F)=C1	REAL300004586753	0	55	0.0	-81.03	430.96	9.90	-71.13
O=C([O-])C1=CN=C(C(=O)NCCCC[NH+]2CCN(C3=CC=CC=C3)CC2)C=N1	REAL300004586754	0	53	0.0	-74.11	419.42	6.22	-67.89
O=C([O-])[C@H]1CC[C@H](C(=O)NCCCC[NH+]2CCN(C3=CC=CC=C3)CC2)CC1	REAL300004586755	0	61	0.0	-80.46	452.05	10.03	-70.43
O=C([O-])C1CCC(C(=O)NCCCC[NH+]2CCN(C3=CC=CC=C3)CC2)CC1	REAL300004586756	0	61	0.0	-83.25	444.72	9.87	-73.38
O=C([O-])C1=CC=C(CC(=O)NCCCC[NH+]2CCN(C3=CC=CC=C3)CC2)C=C1	REAL300004586757	0	58	0.0	-90.93	451.10	10.50	-80.43
O=C([O-])C1=CN(CC(=O)NCCCC[NH+]2CCN(C3=CC=CC=C3)CC2)N=N1	REAL300004586758	0	54	0.0	-92.83	428.25	6.47	-86.36
CC1=NC(C(=O)NCCCC[NH+]2CCN(C3=CC=CC=C3)CC2)=CC=C1C(=O)[O-]	REAL300004586759	0	57	0.0	-71.69	440.10	8.60	-63.09
O=C([O-])C1=CC=C(C(=O)NCCCC[NH+]2CCN(C3=CC=CC=C3)CC2)C=C1	REAL300004586760	0	55	0.0	-80.70	426.43	9.83	-70.87
O=C([O-])[C@@H]1CC[C@H](C(=O)NCCCC[NH+]2CCN(C3=CC=CC=C3)CC2)C1	REAL300004586761	0	58	0.0	-85.57	433.68	9.34	-76.23
O=C([O-])CC1=CC=CC(C(=O)NCCCC[NH+]2CCN(C3=CC=CC=C3)CC2)=C1	REAL300004586762	0	58	0.0	-84.50	448.62	10.58	-73.92
O=C([O-])CC1=C(C(=O)NCCCC[NH+]2CCN(C3=CC=CC=C3)CC2)C=CO1	REAL300004586763	0	55	0.0	-83.91	428.87	8.73	-75.18
CC1=COC(CC(=O)[O-])=C1C(=O)NCCCC[NH+]1CCN(C2=CC=CC=C2)CC1	REAL300004586764	0	58	0.0	-66.67	455.74	9.35	-57.32
O=C([O-])C1=CC=NC(C(=O)NCCCC[NH+]2CCN(C3=CC=CC=C3)CC2)=C1	REAL300004586765	0	54	0.0	-79.41	424.03	8.10	-71.31
O=C([O-])C12CC(C(=O)NCCCC[NH+]3CCN(C4=CC=CC=C4)CC3)(C1)C2	REAL300004586766	0	56	0.0	-78.79	429.67	9.39	-69.40
O=C([O-])C1(C(=O)NCCCC[NH+]2CCN(C3=CC=CC=C3)CC2)CCC1	REAL300004586767	0	55	0.0	-64.63	413.23	8.81	-55.82
CC(C)(C(=O)[O-])C(=O)NCCCC[NH+]1CCN(C2=CC=CC=C2)CC1	REAL300004586768	0	54	0.0	-84.05	406.19	9.08	-74.97
O=C([O-])C12CCC(C(=O)NCCCC[NH+]3CCN(C4=CC=CC=C4)CC3)(CC1)C2	REAL300004586769	0	62	0.0	-88.32	460.40	10.20	-78.12
CC(C)(CC(=O)[O-])CC(=O)NCCCC[NH+]1CCN(C2=CC=CC=C2)CC1	REAL300004586770	0	60	0.0	-79.21	435.59	9.24	-69.97
O=C([O-])CCCC(=O)NCCCC[NH+]1CCN(C2=CC=CC=C2)CC1	REAL300004586771	0	54	0.0	-82.79	413.24	8.42	-74.37
CC(CC(=O)[O-])CC(=O)NCCCC[NH+]1CCN(C2=CC=CC=C2)CC1	REAL300004586772	0	57	0.0	-81.47	425.84	8.86	-72.61
O=C([O-])C1=CC(C(=O)NCCCC[NH+]2CCN(C3=CC=CC=C3)CC2)=NO1	REAL300004586773	0	51	0.0	-70.18	407.30	7.38	-62.80
O=C([O-])C1(C(=O)NCCCC[NH+]2CCN(C3=CC=CC=C3)CC2)CCCC1	REAL300004586774	0	58	0.0	-67.37	430.59	9.49	-57.88
CC1=C(C(=O)NCCCC[NH+]2CCN(C3=CC=CC=C3)CC2)C=C(C(=O)[O-])O1	REAL300004586775	0	55	0.0	-74.12	429.57	8.95	-65.17
CC1=C(C(=O)[O-])OC(C(=O)NCCCC[NH+]2CCN(C3=CC=CC=C3)CC2)=C1	REAL300004586776	0	55	0.0	-70.33	430.78	8.79	-61.54
O=C([O-])C1=CN(CC(=O)NCCCC[NH+]2CCN(C3=CC=CC=C3)CC2)N=C1	REAL300004586777	0	55	0.0	-88.95	433.17	7.96	-80.99
O=C([O-])C=CC1=CC=C(C(=O)NCCCC[NH+]2CCN(C3=CC=CC=C3)CC2)O1	REAL300004586778	0	56	0.0	-73.23	445.48	9.37	-63.86
O=C([O-])C1(C(=O)NCCCC[NH+]2CCN(C3=CC=CC=C3)CC2)CC2(CCC2)C1	REAL300004586779	0	62	0.0	-64.39	457.56	10.52	-53.87
O=C([O-])CSCCC(=O)NCCCC[NH+]1CCN(C2=CC=CC=C2)CC1	REAL300004586780	0	55	0.0	-78.14	436.27	9.01	-69.13
O=C([O-])C1=CC=C(C(=O)NCCCC[NH+]2CCN(C3=CC=CC=C3)CC2)N=C1	REAL300004586781	0	54	0.0	-71.65	423.83	8.08	-63.57
O=C([O-])COCC(=O)NCCCC[NH+]1CCN(C2=CC=CC=C2)CC1	REAL300004586782	0	52	0.0	-85.16	405.37	7.67	-77.49
CN1N=C(C(=O)[O-])C=C1C(=O)NCCCC[NH+]1CCN(C2=CC=CC=C2)CC1	REAL300004586783	0	55	0.0	-79.07	428.87	7.47	-71.60
C[C@@H]1C[C@H](C(=O)NCCCC[NH+]2CCN(C3=CC=CC=C3)CC2)O[C@H]1C(=O)[O-]	REAL300004586784	0	59	0.0	-86.92	448.76	9.33	-77.59
CC(C)(CCC(=O)[O-])C(=O)NCCCC[NH+]1CCN(C2=CC=CC=C2)CC1	REAL300004586785	0	60	0.0	-84.95	444.40	9.37	-75.58
O=C([O-])CC1=CC=C(C(=O)NCCCC[NH+]2CCN(C3=CC=CC=C3)CC2)C=C1	REAL300004586786	0	58	0.0	-78.25	448.62	10.59	-67.66
O=C([O-])C1=COC(C=CC(=O)NCCCC[NH+]2CCN(C3=CC=CC=C3)CC2)=C1	REAL300004586787	0	56	0.0	-81.29	445.50	9.26	-72.03
O=C([O-])C1=CC=C(C=CC(=O)NCCCC[NH+]2CCN(C3=CC=CC=C3)CC2)O1	REAL300004586788	0	56	0.0	-77.35	447.04	9.63	-67.72
O=C([O-])[C@@H]1CC[C@H](C(=O)NCCCC[NH+]2CCN(C3=CC=CC=C3)CC2)C1	REAL300004586789	0	58	0.0	-85.57	433.68	9.34	-76.23
CC1=CC=C(C(=O)NCCCC[NH+]2CCN(C3=CC=CC=C3)CC2)C=C1C(=O)[O-]	REAL300004586790	0	58	0.0	-90.23	442.42	10.35	-79.88
O=C([O-])C1=CN=CC(C(=O)NCCCC[NH+]2CCN(C3=CC=CC=C3)CC2)=C1	REAL300004586791	0	54	0.0	-82.73	421.60	8.02	-74.71
CC1=NC=C(C(=O)[O-])C=C1C(=O)NCCCC[NH+]1CCN(C2=CC=CC=C2)CC1	REAL300004586792	0	57	0.0	-68.50	437.87	8.68	-59.82
O=C([O-])C1=NN(CC(=O)NCCCC[NH+]2CCN(C3=CC=CC=C3)CC2)C=C1	REAL300004586793	0	55	0.0	-99.35	432.51	7.98	-91.37
O=C([O-])[C@@H]1CC[C@@H]1C(=O)NCCCC[NH+]1CCN(C2=CC=CC=C2)CC1	REAL300004586794	0	55	0.0	-72.66	413.78	8.67	-63.99
O=C([O-])[C@@H]1CC[C@@H]1C(=O)NCCCC[NH+]1CCN(C2=CC=CC=C2)CC1	REAL300004586795	0	55	0.0	-72.66	413.78	8.67	-63.99
O=C([O-])[C@@H]1C[C@@H]1C(=O)NCCCC[NH+]1CCN(C2=CC=CC=C2)CC1	REAL300004586796	0	52	0.0	-73.04	400.73	8.21	-64.83
CC1=C(C(=O)NCCCC[NH+]2CCN(C3=CC=CC=C3)CC2)OC(C(=O)[O-])=C1	REAL300004586797	0	55	0.0	-70.29	430.67	8.89	-61.40
CCC(C(=O)[O-])C(=O)NCCCC[NH+]1CCN(C2=CC=CC=C2)CC1	REAL300004586798	0	54	0.0	-63.64	406.05	8.34	-55.30
CC(C)C(C(=O)[O-])C(=O)NCCCC[NH+]1CCN(C2=CC=CC=C2)CC1	REAL300004586799	0	57	0.0	-66.62	427.30	8.82	-57.80
O=C([O-])[C@@H]1CCCC[C@@H]1C(=O)NCCCC[NH+]1CCN(C2=CC=CC=C2)CC1	REAL300004586800	0	61	0.0	-82.69	439.82	10.58	-72.11
O=C([O-])[C@@H]1C[C@H]1C(=O)NCCCC[NH+]1CCN(C2=CC=CC=C2)CC1	REAL300004586801	0	52	0.0	-77.45	402.30	8.30	-69.15
O=C([O-])C1CC12CC(C(=O)NCCCC[NH+]1CCN(C3=CC=CC=C3)CC1)C2	REAL300004586802	0	59	0.0	-86.21	448.78	10.15	-76.06
O=C([O-])[C@H]1C[C@@H](C(=O)NCCCC[NH+]2CCN(C3=CC=CC=C3)CC2)C1	REAL300004586803	0	55	0.0	-82.59	418.56	8.81	-73.78
CC(C)[C@@]1(C(=O)[O-])C[C@@H]1C(=O)NCCCC[NH+]1CCN(C2=CC=CC=C2)CC1	REAL300004586804	0	61	0.0	-87.37	458.18	10.57	-76.80
CC1=CC=C(C(=O)[O-])C=C1C(=O)NCCCC[NH+]1CCN(C2=CC=CC=C2)CC1	REAL300004586805	0	58	0.0	-70.46	442.46	10.49	-59.97
CC1(C(=O)[O-])CC(C(=O)NCCCC[NH+]2CCN(C3=CC=CC=C3)CC2)C1	REAL300004586806	0	58	0.0	-73.52	435.60	9.22	-64.30
O=C([O-])C1=C(C(=O)NCCCC[NH+]2CCN(C3=CC=CC=C3)CC2)C=CS1	REAL300004586807	0	52	0.0	-88.46	413.50	9.77	-78.69
O=C([O-])C1=NNC(C(=O)NCCCC[NH+]2CCN(C3=CC=CC=C3)CC2)=C1	REAL300004586808	0	52	0.0	-85.23	410.29	6.23	-79.00
CC1=C(C(=O)[O-])C=NC=C1C(=O)NCCCC[NH+]1CCN(C2=CC=CC=C2)CC1	REAL300004586809	0	57	0.0	-80.62	432.08	8.58	-72.04
CCCC(C(=O)[O-])C(=O)NCCCC[NH+]1CCN(C2=CC=CC=C2)CC1	REAL300004586810	0	57	0.0	-63.87	427.55	9.10	-54.77
CC1=CC(C(=O)[O-])=CC=C1C(=O)NCCCC[NH+]1CCN(C2=CC=CC=C2)CC1	REAL300004586811	0	58	0.0	-80.81	442.46	10.49	-70.32
O=C([O-])C1CC2(C1)CC(C(=O)NCCCC[NH+]1CCN(C3=CC=CC=C3)CC1)C2	REAL300004586812	0	62	0.0	-82.78	466.86	10.63	-72.15
CN1C(C(=O)[O-])=CC=C1C(=O)NCCCC[NH+]1CCN(C2=CC=CC=C2)CC1	REAL300004586813	0	56	0.0	-81.13	428.54	8.99	-72.14
O=C([O-])C1(C(=O)NCCCC[NH+]2CCN(C3=CC=CC=C3)CC2)CC=CC1	REAL300004586814	0	56	0.0	-66.88	422.90	9.35	-57.53
CC1=NNC(C(=O)NCCCC[NH+]2CCN(C3=CC=CC=C3)CC2)=C1C(=O)[O-]	REAL300004586815	0	55	0.0	-84.34	421.96	7.63	-76.71
O=C([O-])CC1(CC(=O)NCCCC[NH+]2CCN(C3=CC=CC=C3)CC2)CC1	REAL300004586816	0	58	0.0	-74.09	437.99	9.55	-64.54
O=C([O-])C1=NC(C(=O)NCCCC[NH+]2CCN(C3=CC=CC=C3)CC2)=CS1	REAL300004586817	0	51	0.0	-67.19	416.10	6.96	-60.23
COC(C(=O)[O-])C(=O)NCCCC[NH+]1CCN(C2=CC=CC=C2)CC1	REAL300004586818	0	52	0.0	-68.92	402.47	7.53	-61.39
C[C@]1(C(=O)NCCCC[NH+]2CCN(C3=CC=CC=C3)CC2)C[C@H]1C(=O)[O-]	REAL300004586819	0	55	0.0	-88.06	415.01	9.85	-78.21
O=C([O-])C12CC(C(=O)NCCCC[NH+]3CCN(C4=CC=CC=C4)CC3)(C1)OC2	REAL300004586820	0	57	0.0	-75.11	436.74	7.37	-67.74
CC(C(=O)[O-])C(=O)NCCCC[NH+]1CCN(C2=CC=CC=C2)CC1	REAL300004586821	0	51	0.0	-81.87	387.44	8.47	-73.40
CC1CC1(C(=O)[O-])C(=O)NCCCC[NH+]1CCN(C2=CC=CC=C2)CC1	REAL300004586822	0	55	0.0	-63.34	417.20	8.99	-54.35
O=C([O-])C1(C(=O)NCCCC[NH+]2CCN(C3=CC=CC=C3)CC2)CC2(CCC2)C1	REAL300004586823	0	62	0.0	-64.39	457.56	10.52	-53.87
CN1N=CC(C(=O)[O-])=C1C(=O)NCCCC[NH+]1CCN(C2=CC=CC=C2)CC1	REAL300004586824	0	55	0.0	-79.43	432.40	7.23	-72.20
CC1=C(C(=O)[O-])C=CC=C1C(=O)NCCCC[NH+]1CCN(C2=CC=CC=C2)CC1	REAL300004586825	0	58	0.0	-87.57	436.58	10.37	-77.20
C=C1CCC1(C(=O)[O-])C(=O)NCCCC[NH+]1CCN(C2=CC=CC=C2)CC1	REAL300004586826	0	56	0.0	-66.02	427.81	9.19	-56.83
O=C([O-])C1=CSC(C(=O)NCCCC[NH+]2CCN(C3=CC=CC=C3)CC2)=C1	REAL300004586827	0	52	0.0	-85.64	419.65	8.83	-76.81
CC(C)[C@]1(C(=O)NCCCC[NH+]2CCN(C3=CC=CC=C3)CC2)C[C@H]1C(=O)[O-]	REAL300004586828	0	61	0.0	-64.95	453.27	10.12	-54.83
CC1(C)[C@H](C(=O)[O-])[C@@H]1C(=O)NCCCC[NH+]1CCN(C2=CC=CC=C2)CC1	REAL300004586829	0	58	0.0	-76.93	433.73	9.41	-67.52
CC1CCC(C)[NH+]1C1CCCN(C(=O)C2=CC=C(C(=O)[O-])C=C2)C1	REAL300004586849	0	50	0.0	-68.70	355.31	9.65	-59.05
CC1CCC(C)[NH+]1C1CCCN(C(=O)C2=CC=CC(OCC(=O)[O-])=C2)C1	REAL300004586850	0	54	0.0	-72.85	383.84	9.84	-63.01
CC1CCC(C)[NH+]1C1CCCN(C(=O)C2=CC=CC(C(=O)[O-])=C2)C1	REAL300004586851	0	50	0.0	-75.70	355.23	9.63	-66.07
CC1CCC(C)[NH+]1C1CCCN(C(=O)C2=CC=C(C(=O)[O-])S2)C1	REAL300004586852	0	47	0.0	-65.68	349.11	8.84	-56.84
CC1CCC(C)[NH+]1C1CCCN(C(=O)C2=CC=CC(C(=O)[O-])=N2)C1	REAL300004586853	0	49	0.0	-57.40	352.33	8.74	-48.66
CC(SC1=CC=CC=C1C(=O)N1CCCC([NH+]2C(C)CCC2C)C1)C(=O)[O-]	REAL300004586854	0	57	0.0	-68.60	413.99	11.44	-57.16
CC1CCC(C)[NH+]1C1CCCN(C(=O)CCC2=CC=C(C(=O)[O-])C=C2)C1	REAL300004586855	0	56	0.0	-72.96	403.27	11.52	-61.44
CC1CCC(C)[NH+]1C1CCCN(C(=O)C2=CC=NC(C(=O)[O-])=C2)C1	REAL300004586856	0	49	0.0	-77.32	353.14	7.97	-69.35
CC1CCC(C)[NH+]1C1CCCN(C(=O)C=CC2=CC=C(C(=O)[O-])C=C2)C1	REAL300004586857	0	54	0.0	-72.69	390.64	11.20	-61.49
CC1CCC(C)[NH+]1C1CCCN(C(=O)C2=CC(C(=O)[O-])=CC([N+](=O)[O-])=C2)C1	REAL300004586858	0	52	0.0	-66.68	382.87	10.27	-56.41
CC1CCC(C)[NH+]1C1CCCN(C(=O)C2=CC(C(=O)[O-])=CC([N+](=O)[O-])=C2)C1	REAL300004586859	0	52	0.0	-66.68	382.87	10.27	-56.41
CC1CCC(C)[NH+]1C1CCCN(C(=O)C2=CC(C(=O)[O-])=NN2C2=CC=CC=C2)C1	REAL300004586860	0	57	0.0	-73.55	414.03	10.68	-62.87
CC1CCC(C)[NH+]1C1CCCN(C(=O)C2=CC=C(C(=O)[O-])O2)C1	REAL300004586861	0	47	0.0	-59.66	340.19	8.35	-51.31
CC1CCC(C)[NH+]1C1CCCN(C(=O)CCC2=CC=CC=C2C(=O)[O-])C1	REAL300004586862	0	56	0.0	-64.81	394.17	11.27	-53.54
CC1=CC(C(=O)N2CCCC([NH+]3C(C)CCC3C)C2)=CC(C)=C1OCC(=O)[O-]	REAL300004586863	0	60	0.0	-71.08	430.52	11.45	-59.63
CC1CCC(C)[NH+]1C1CCCN(C(=O)CC2=CC=CC(C(=O)[O-])=C2)C1	REAL300004586864	0	53	0.0	-75.47	381.90	10.70	-64.77
CC1CCC(C)[NH+]1C1CCCN(C(=O)C2CCCC(C(=O)[O-])C2)C1	REAL300004586865	0	56	0.0	-60.27	372.96	9.84	-50.43
CC1CCC(C)[NH+]1C1CCCN(C(=O)C2=CC=C(C(=O)[O-])N=C2)C1	REAL300004586866	0	49	0.0	-72.04	350.29	7.84	-64.20
CC1CCC(C)[NH+]1C1CCCN(C(=O)C2=CC=C(C(=O)[O-])C=N2)C1	REAL300004586867	0	49	0.0	-59.80	351.60	8.76	-51.04
CC1CCC(C)[NH+]1C1CCCN(C(=O)CC(C)(C)CC(=O)[O-])C1	REAL300004586868	0	55	0.0	-66.81	366.36	9.47	-57.34
CC1CCC(C)[NH+]1C1CCCN(C(=O)C2=CC=C(C(=O)[O-])C=C2F)C1	REAL300004586869	0	50	0.0	-68.26	355.96	9.50	-58.76
CC1CCC(C)[NH+]1C1CCCN(C(=O)C2=CN=C(C(=O)[O-])C=N2)C1	REAL300004586870	0	48	0.0	-63.18	347.39	6.92	-56.26
CC1CCC(C)[NH+]1C1CCCN(C(=O)[C@H]2CC[C@H](C(=O)[O-])CC2)C1	REAL300004586871	0	56	0.0	-66.30	383.31	10.16	-56.14
CC1CCC(C)[NH+]1C1CCCN(C(=O)C2CCC(C(=O)[O-])CC2)C1	REAL300004586872	0	56	0.0	-67.55	383.21	10.17	-57.38
CC1CCC(C)[NH+]1C1CCCN(C(=O)CC2=CC=C(C(=O)[O-])C=C2)C1	REAL300004586873	0	53	0.0	-77.38	381.65	10.73	-66.65
CC1CCC(C)[NH+]1C1CCCN(C(=O)CN2C=C(C(=O)[O-])N=N2)C1	REAL300004586874	0	49	0.0	-78.57	358.89	6.67	-71.90
CC1=NC(C(=O)N2CCCC([NH+]3C(C)CCC3C)C2)=CC=C1C(=O)[O-]	REAL300004586875	0	52	0.0	-60.27	368.37	9.17	-51.10
CC1CCC(C)[NH+]1C1CCCN(C(=O)C2=CC=C(C(=O)[O-])C=C2)C1	REAL300004586876	0	50	0.0	-68.70	355.31	9.65	-59.05
CC1CCC(C)[NH+]1C1CCCN(C(=O)[C@H]2CC[C@@H](C(=O)[O-])C2)C1	REAL300004586877	0	53	0.0	-73.75	362.07	9.41	-64.34
CC1CCC(C)[NH+]1C1CCCN(C(=O)C2=CC=CC(CC(=O)[O-])=C2)C1	REAL300004586878	0	53	0.0	-68.30	377.41	10.40	-57.90
CC1CCC(C)[NH+]1C1CCCN(C(=O)C2=C(CC(=O)[O-])OC=C2)C1	REAL300004586879	0	50	0.0	-72.39	356.94	8.66	-63.73
CC1=COC(CC(=O)[O-])=C1C(=O)N1CCCC([NH+]2C(C)CCC2C)C1	REAL300004586880	0	53	0.0	-56.79	382.80	9.37	-47.42
CC1CCC(C)[NH+]1C1CCCN(C(=O)C2=CC(C(=O)[O-])=CC=N2)C1	REAL300004586881	0	49	0.0	-67.43	352.43	8.72	-58.71
CC1CCC(C)[NH+]1C1CCCN(C(=O)C23CC(C(=O)[O-])(C2)C3)C1	REAL300004586882	0	51	0.0	-67.48	355.33	9.34	-58.14
CC1CCC(C)[NH+]1C1CCCN(C(=O)C2(C(=O)[O-])CCC2)C1	REAL300004586883	0	50	0.0	-52.96	336.93	8.59	-44.37
CC1CCC(C)[NH+]1C1CCCN(C(=O)CC2CCC(C(=O)[O-])CC2)C1	REAL300004586884	0	59	0.0	-66.06	394.66	10.81	-55.25
CC1CCC(C)[NH+]1C1CCCN(C(=O)C23CCC(C(=O)[O-])(CC2)C3)C1	REAL300004586885	0	57	0.0	-75.06	383.25	10.15	-64.91
CC1CCC(C)[NH+]1C1CCCN(C(=O)C23CCC(C(=O)[O-])(CC2)CC3)C1	REAL300004586886	0	60	0.0	-71.05	392.22	10.34	-60.71
CC1CCC(C)[NH+]1C1CCCN(C(=O)CC(C)(C)CC(=O)[O-])C1	REAL300004586887	0	55	0.0	-66.81	366.36	9.47	-57.34
CC(CC(=O)[O-])CC(=O)N1CCCC([NH+]2C(C)CCC2C)C1	REAL300004586888	0	52	0.0	-68.82	356.64	9.10	-59.72
CC1CCC(C)[NH+]1C1CCCN(C(=O)C2=CC=NC3=C(C(=O)[O-])C=NN32)C1	REAL300004586889	0	52	0.0	-86.25	385.10	8.68	-77.57
CC1CCC(C)[NH+]1C1CCCN(C(=O)C2=C(CC(=O)[O-])C3=CC=CC=C3N2)C1	REAL300004586890	0	57	0.0	-71.26	404.44	10.89	-60.37
CC1CCC(C)[NH+]1C1CCCN(C(=O)C2=NOC(C(=O)[O-])=C2)C1	REAL300004586891	0	46	0.0	-59.50	334.84	7.81	-51.69
CC1CCC(C)[NH+]1C1CCCN(C(=O)C2(C(=O)[O-])CCCC2)C1	REAL300004586892	0	53	0.0	-56.48	350.79	9.04	-47.44
CC1CCC(C)[NH+]1C1CCCN(C(=O)CC2CCCC3=CC=C(C(=O)[O-])C=C32)C1	REAL300004586893	0	63	0.0	-66.87	436.01	12.96	-53.91
CC1=C(C(=O)N2CCCC([NH+]3C(C)CCC3C)C2)C=C(C(=O)[O-])O1	REAL300004586894	0	50	0.0	-64.76	361.53	8.97	-55.79
CC1=C(C(=O)[O-])OC(C(=O)N2CCCC([NH+]3C(C)CCC3C)C2)=C1	REAL300004586895	0	50	0.0	-59.99	358.11	8.94	-51.05
CC1CCC(C)[NH+]1C1CCCN(C(=O)CN2C=C(C(=O)[O-])C=N2)C1	REAL300004586896	0	50	0.0	-74.86	363.80	8.14	-66.72
CC1CCC(C)[NH+]1C1CCCN(C(=O)C2=CC=C(C=CC(=O)[O-])O2)C1	REAL300004586897	0	51	0.0	-62.79	373.49	9.48	-53.31
CC1CCC(C)[NH+]1C1CCCN(C(=O)C2(C(=O)[O-])CC3(CCC3)C2)C1	REAL300004586898	0	57	0.0	-52.66	382.51	10.32	-42.34
CC1CCC(C)[NH+]1C1CCCN(C(=O)C2=CC=C(OCC(=O)[O-])C=C2)C1	REAL300004586899	0	54	0.0	-68.03	386.31	9.94	-58.09
CC1CCC(C)[NH+]1C1CCCN(C(=O)C2CC(C(=O)[O-])=NN2C2=CC=CC=C2)C1	REAL300004586900	0	59	0.0	-78.62	424.64	10.51	-68.11
CC1CCC(C)[NH+]1C1CCCN(C(=O)CCSCC(=O)[O-])C1	REAL300004586901	0	50	0.0	-65.84	367.04	9.22	-56.62
CC1CCC(C)[NH+]1C1CCCN(C(=O)C2=CC=C(C(=O)[O-])C=N2)C1	REAL300004586902	0	49	0.0	-59.80	351.60	8.76	-51.04
CC1CCC(C)[NH+]1C1CCCN(C(=O)C2=CC(C(=O)[O-])=NN2C)C1	REAL300004586903	0	50	0.0	-68.59	357.29	7.41	-61.18
CC1CCC(C)[NH+]1C1CCCN(C(=O)[C@H]2C[C@@H](C)[C@H](C(=O)[O-])O2)C1	REAL300004586904	0	54	0.0	-74.53	375.42	9.35	-65.18
CC1CCC(C)[NH+]1C1CCCN(C(=O)C(C)(C)CCC(=O)[O-])C1	REAL300004586905	0	55	0.0	-72.54	366.67	9.03	-63.51
CC1CCC(C)[NH+]1C1CCCN(C(=O)C2=CC=C(CC(=O)[O-])C=C2)C1	REAL300004586906	0	53	0.0	-64.21	377.48	10.43	-53.78
CC1CCC(C)[NH+]1C1CCCN(C(=O)C2=CC=C(C=CC(=O)[O-])C=C2)C1	REAL300004586907	0	54	0.0	-70.06	387.39	10.94	-59.12
CC1CCC(C)[NH+]1C1CCCN(C(=O)C=CC2=CC(C(=O)[O-])=CO2)C1	REAL300004586908	0	51	0.0	-69.42	375.17	9.43	-59.99
CC1CCC(C)[NH+]1C1CCCN(C(=O)C2=CC=CC=C2CCC(=O)[O-])C1	REAL300004586909	0	56	0.0	-64.99	397.39	11.19	-53.80
CC1CCC(C)[NH+]1C1CCCN(C(=O)COCC2=C(C(=O)[O-])N=CO2)C1	REAL300004586910	0	53	0.0	-77.91	390.00	5.80	-72.11
CC1CCC(C)[NH+]1C1CCCN(C(=O)C=CC2=CC=C(C(=O)[O-])O2)C1	REAL300004586911	0	51	0.0	-65.55	376.51	9.82	-55.73
CC1CCC(C)[NH+]1C1CCCN(C(=O)[C@H]2CC[C@@H](C(=O)[O-])C2)C1	REAL300004586912	0	53	0.0	-73.75	362.07	9.41	-64.34
CC1=CC=C(C(=O)N2CCCC([NH+]3C(C)CCC3C)C2)C=C1C(=O)[O-]	REAL300004586913	0	53	0.0	-71.35	374.04	10.27	-61.08
CC1CCC(C)[NH+]1C1CCCN(C(=O)C2=CN=CC(C(=O)[O-])=C2)C1	REAL300004586914	0	49	0.0	-58.29	350.33	7.84	-50.45
CC1=NC=C(C(=O)[O-])C=C1C(=O)N1CCCC([NH+]2C(C)CCC2C)C1	REAL300004586915	0	52	0.0	-61.28	370.72	8.54	-52.74
CC1CCC(C)[NH+]1C1CCCN(C(=O)CN2C=CC(C(=O)[O-])=N2)C1	REAL300004586916	0	50	0.0	-85.10	363.16	8.18	-76.92
CC1CCC(C)[NH+]1C1CCCN(C(=O)CCCN2C=CC(C(=O)[O-])=N2)C1	REAL300004586917	0	56	0.0	-85.82	406.92	9.57	-76.25
CC1CCC(C)[NH+]1C1CCCN(C(=O)[C@H]2CC[C@H]2C(=O)[O-])C1	REAL300004586918	0	50	0.0	-66.09	346.62	9.25	-56.84
CC1CCC(C)[NH+]1C1CCCN(C(=O)[C@H]2CC[C@@H](CCC(=O)[O-])O2)C1	REAL300004586919	0	57	0.0	-74.60	397.03	9.81	-64.79
CC1CCC(C)[NH+]1C1CCCN(C(=O)CC[C@@H]2C[C@H](C(=O)[O-])CO2)C1	REAL300004586920	0	57	0.0	-67.02	399.95	8.86	-58.16
CC1CCC(C)[NH+]1C1CCCN(C(=O)[C@H]2CC[C@H]2C(=O)[O-])C1	REAL300004586921	0	50	0.0	-66.09	346.62	9.25	-56.84
CC1=C(C(=O)N2CCCC([NH+]3C(C)CCC3C)C2)OC(C(=O)[O-])=C1	REAL300004586922	0	50	0.0	-60.91	359.45	9.08	-51.83
CC1CCC(C)[NH+]1C1CCCN(C(=O)[C@@H]2C3C=CC(CC3)[C@@H]2C(=O)[O-])C1	REAL300004586923	0	58	0.0	-50.21	382.53	11.01	-39.20
CC(C)C(C(=O)[O-])C(=O)N1CCCC([NH+]2C(C)CCC2C)C1	REAL300004586924	0	52	0.0	-53.12	348.58	8.78	-44.34
CC1CCC(C)[NH+]1C1CCCN(C(=O)[C@H]2CCCC[C@H]2C(=O)[O-])C1	REAL300004586925	0	56	0.0	-65.15	373.78	10.67	-54.48
CC1CCC(C)[NH+]1C1CCCN(C(=O)CN2CCCC(C(=O)[O-])C2)C1	REAL300004586926	1	58	0.0	-66.73	396.37	8.00	-58.73
CC1CCC(C)[NH+]1C1CCCN(C(=O)C2(C(=O)[O-])CC2C2=CC=CC=C2)C1	REAL300004586927	0	57	0.0	-54.13	397.74	11.45	-42.68
CC1CCC(C)[NH+]1C1CCCN(C(=O)C2=C(CC(=O)[O-])C3=CC=CC=C3N2)C1	REAL300004586928	0	57	0.0	-71.26	404.44	10.89	-60.37
CC1CCC(C)[NH+]1C1CCCN(C(=O)CN2C=C(C(=O)[O-])C3=CC=CC=C32)C1	REAL300004586929	0	57	0.0	-86.46	415.11	12.13	-74.33
CC1CCC(C)[NH+]1C1CCCN(C(=O)C2CC3(CC3C(=O)[O-])C2)C1	REAL300004586930	0	54	0.0	-64.08	379.83	10.38	-53.70
CC1CCC(C)[NH+]1C1CCCN(C(=O)[C@H]2C[C@@H](C(=O)[O-])C2)C1	REAL300004586931	0	50	0.0	-68.99	351.01	9.10	-59.89
CC(C)[C@@]1(C(=O)[O-])C[C@@H]1C(=O)N1CCCC([NH+]2C(C)CCC2C)C1	REAL300004586932	0	56	0.0	-71.55	386.26	11.18	-60.37
CC1=CC=C(C(=O)[O-])C=C1C(=O)N1CCCC([NH+]2C(C)CCC2C)C1	REAL300004586933	0	53	0.0	-64.52	376.68	10.36	-54.16
CC1CCC(C)[NH+]1C1CCCN(C(=O)C2CC(C)(C(=O)[O-])C2)C1	REAL300004586934	0	53	0.0	-71.14	366.02	9.37	-61.77
CC1CCC(C)[NH+]1C1CCCN(C(=O)C2=C(C(=O)[O-])SC=C2)C1	REAL300004586935	0	47	0.0	-69.00	345.00	9.60	-59.40
CC1CCC(C)[NH+]1C1CCCN(C(=O)C2=CC(C(=O)[O-])=NN2)C1	REAL300004586936	0	47	0.0	-73.16	338.59	6.46	-66.70
CC1=C(C(=O)[O-])C=NC=C1C(=O)N1CCCC([NH+]2C(C)CCC2C)C1	REAL300004586937	0	52	0.0	-66.60	365.36	8.38	-58.22
CCCC(C(=O)[O-])C(=O)N1CCCC([NH+]2C(C)CCC2C)C1	REAL300004586938	0	52	0.0	-56.05	357.95	9.06	-46.99
CC1=CC(C(=O)[O-])=CC=C1C(=O)N1CCCC([NH+]2C(C)CCC2C)C1	REAL300004586939	0	53	0.0	-69.63	375.24	10.31	-59.32
CC1CCC(C)[NH+]1C1CCCN(C(=O)C2=CC=C(C(=O)[O-])C=C2Cl)C1	REAL300004586940	0	50	0.0	-67.32	364.21	9.93	-57.39
CC1CCC(C)[NH+]1C1CCCN(C(=O)C2CC3(CC(C(=O)[O-])C3)C2)C1	REAL300004586941	0	57	0.0	-67.74	401.25	11.06	-56.68
COC1=CC(C(=O)[O-])=NC(C(=O)N2CCCC([NH+]3C(C)CCC3C)C2)=C1	REAL300004586942	0	53	0.0	-55.86	382.30	8.08	-47.78
CC1CCC(C)[NH+]1C1CCCN(C(=O)C2=CC=C(C(=O)[O-])N2C)C1	REAL300004586943	0	51	0.0	-68.68	359.99	8.92	-59.76
CC1CCC(C)[NH+]1C1CCCN(C(=O)C2(C(=O)[O-])CC=CC2)C1	REAL300004586944	0	51	0.0	-55.02	342.66	8.86	-46.16
CC1CCC(C)[NH+]1C1CCCN(C(=O)C2=CC=C(CCC(=O)[O-])C=C2)C1	REAL300004586945	0	56	0.0	-67.01	398.88	11.23	-55.78
CC1=NNC(C(=O)N2CCCC([NH+]3C(C)CCC3C)C2)=C1C(=O)[O-]	REAL300004586946	0	50	0.0	-69.10	348.35	7.81	-61.29
CC1=C(C(=O)[O-])C(C(=O)N2CCCC([NH+]3C(C)CCC3C)C2)=NN1	REAL300004586946	1	50	0.0	-71.34	351.92	8.18	-63.16
CC1CCC(C)[NH+]1C1CCCN(C(=O)CC2(CC(=O)[O-])CC2)C1	REAL300004586947	0	53	0.0	-58.69	366.91	9.73	-48.96
CC1CCC(C)[NH+]1C1CCCN(C(=O)C2CC3(C2)C(C(=O)[O-])C3(F)F)C1	REAL300004586948	0	54	0.0	-60.81	390.85	10.50	-50.31
CC1CCC(C)[NH+]1C1CCCN(C(=O)C2=CSC(C(=O)[O-])=N2)C1	REAL300004586949	0	46	0.0	-55.61	344.01	7.66	-47.95
CC1CCC(C)[NH+]1C1CCCN(C(=O)[C@@]2(C)C[C@H]2C(=O)[O-])C1	REAL300004586950	0	50	0.0	-56.89	342.22	8.63	-48.26
CC1=C(C(=O)N2CCCC([NH+]3C(C)CCC3C)C2)C=C(C(=O)[O-])S1	REAL300004586951	0	50	0.0	-62.11	365.33	9.55	-52.56
CC1CCC(C)[NH+]1C1CCCN(C(=O)C2=CC3=C(SC(C(=O)[O-])=C3)S2)C1	REAL300004586952	0	50	0.0	-71.44	384.66	10.22	-61.22
COC1=CC(C(=O)[O-])=C(Cl)C(C(=O)N2CCCC([NH+]3C(C)CCC3C)C2)=C1	REAL300004586953	0	54	0.0	-68.09	398.45	9.39	-58.70
CC1=C(C(=O)[O-])C=CC(F)=C1C(=O)N1CCCC([NH+]2C(C)CCC2C)C1	REAL300004586954	0	53	0.0	-62.04	385.10	10.41	-51.63
CC1CCC(C)[NH+]1C1CCCN(C(=O)C2=CC3=C(C(=O)[O-])C=CC=C3S2)C1	REAL300004586955	0	53	0.0	-78.30	390.17	10.94	-67.36
CC1CCC(C)[NH+]1C1CCCN(C(=O)CCC2=CC=CN=C2C(=O)[O-])C1	REAL300004586956	0	55	0.0	-70.54	390.55	9.51	-61.03
CC1CCC(C)[NH+]1C1CCCN(C(=O)C23CC(C(=O)[O-])(C2)CO3)C1	REAL300004586957	0	52	0.0	-62.77	364.84	7.88	-54.89
CC1CCC(C)[NH+]1C1CCCN(C(=O)/C=C/C2=CC=C(C(=O)[O-])C=C2)C1	REAL300004586958	0	54	0.0	-71.84	389.57	11.19	-60.65
CC1CC1(C(=O)[O-])C(=O)N1CCCC([NH+]2C(C)CCC2C)C1	REAL300004586959	0	50	0.0	-68.56	345.72	8.60	-59.96
CC1CCC(C)[NH+]1C1CCCN(C(=O)C2(C(=O)[O-])CC3(CCC3)C2)C1	REAL300004586960	0	57	0.0	-52.66	382.51	10.32	-42.34
CC1CCC(C)[NH+]1C1CCCN(C(=O)C2=C(C(=O)[O-])C=NN2C)C1	REAL300004586961	0	50	0.0	-67.49	364.09	7.38	-60.11
CC1CCC(C)[NH+]1C1CCCN(C(=O)C2=CC3=C(N2)C(C(=O)[O-])=CS3)C1	REAL300004586962	0	51	0.0	-62.79	378.81	9.23	-53.56
CC1CCC(C)[NH+]1C1CCCN(C(=O)C2=CC3=C(C=C(C(=O)[O-])S3)N2)C1	REAL300004586963	0	51	0.0	-71.31	379.14	9.37	-61.94
CC1CCC(C)[NH+]1C1CCCN(C(=O)C2=CC3=C(N2)C(C(=O)[O-])=CO3)C1	REAL300004586964	0	51	0.0	-63.03	368.37	8.34	-54.69
CC1=C(C(=O)[O-])C=CC=C1C(=O)N1CCCC([NH+]2C(C)CCC2C)C1	REAL300004586965	0	53	0.0	-71.98	370.12	10.23	-61.75
CC1CCC(C)[NH+]1C1CCCN(C(=O)C=CC2=CC=C(C(=O)[O-])N=C2)C1	REAL300004586966	0	53	0.0	-73.46	386.20	9.44	-64.02
C=C1CCC1(C(=O)[O-])C(=O)N1CCCC([NH+]2C(C)CCC2C)C1	REAL300004586967	0	51	0.0	-60.31	355.56	9.03	-51.28
CC1CCC(C)[NH+]1C1CCCN(C(=O)C2=CC(C(=O)[O-])=CS2)C1	REAL300004586968	0	47	0.0	-74.86	346.85	8.64	-66.22
CC1CCC(C)[NH+]1C1CCCN(C(=O)[C@@H]2[C@H]3CC[C@H](O3)[C@@H]2C(=O)[O-])C1	REAL300004586969	0	55	0.0	-60.42	373.14	8.57	-51.85
CC1CCC(C)[NH+]1C1CCCN(C(=O)C2=CC=CC3=C(C(=O)[O-])C=CC=C23)C1	REAL300004586970	0	56	0.0	-73.22	396.86	11.81	-61.41
CC(C)[C@]1(C(=O)N2CCCC([NH+]3C(C)CCC3C)C2)C[C@H]1C(=O)[O-]	REAL300004586971	0	56	0.0	-53.04	378.25	9.59	-43.45
CC1=CC(C(=O)[O-])=CC=C1CC(=O)N1CCCC([NH+]2C(C)CCC2C)C1	REAL300004586972	0	56	0.0	-78.96	398.47	11.19	-67.77
CC1CCC(C)[NH+]1C1CCCN(C(=O)CC2=CC(C(=O)[O-])=CS2)C1	REAL300004586973	0	50	0.0	-73.79	373.30	9.87	-63.92
CC1CCC(C)[NH+]1C1CCCN(C(=O)CC2=CC=C(C(=O)[O-])C(F)=C2)C1	REAL300004586974	0	53	0.0	-81.25	386.45	10.73	-70.52
CC1CCC(C)[NH+]1C1CCCN(C(=O)[C@H]2[C@@H](C(=O)[O-])C2(C)C)C1	REAL300004586975	0	53	0.0	-53.07	362.79	9.97	-43.10
CC1CCC(C)[NH+]1C1CCCN(C(=O)C2=C3CCCCC3=C(C(=O)[O-])S2)C1	REAL300004586976	0	57	0.0	-67.79	405.99	11.24	-56.55
CC1CCC(C)[NH+]1C1CCCN(C(=O)C23CCC(C(=O)[O-])(CC2)CC3)C1	REAL300004586977	0	60	0.0	-71.05	392.22	10.34	-60.71
O=C([O-])C1CCC[N@H+](CC(=O)NC2=C(F)C=CC=C2NC2CC2)C1	REAL300004587043	1	46	0.0	-51.00	359.81	8.22	-42.78
O=C([O-])C1CCC[N@@H+](CC(=O)NC2=C(F)C=CC=C2NC2CC2)C1	REAL300004587043	1	46	0.0	-46.36	359.01	7.77	-38.59
O=C([O-])C1CCC[N@H+](CC(=O)NC2=CC(F)=C(N3CCCC3)C(F)=C2)C1	REAL300004587172	1	49	0.0	-53.31	371.35	8.09	-45.22
O=C([O-])C1CCC[N@@H+](CC(=O)NC2=CC(F)=C(N3CCCC3)C(F)=C2)C1	REAL300004587172	1	49	0.0	-54.19	377.19	7.87	-46.32
O=C([O-])C1CCC[N@H+](CC(=O)NC2=CC=C(N3C=CC=N3)C(F)=C2)C1	REAL300004587300	1	44	0.0	-64.41	347.24	8.68	-55.73
O=C([O-])C1CCC[N@@H+](CC(=O)NC2=CC=C(N3C=CC=N3)C(F)=C2)C1	REAL300004587300	1	44	0.0	-56.62	351.68	8.49	-48.13
CN(CC[N@H+](C)C1CCCCC1)C(=O)C1=CC=C(C(=O)[O-])C=C1	REAL300004587352	0	49	0.0	-73.28	363.98	10.26	-63.02
CN(CC[N@@H+](C)C1CCCCC1)C(=O)C1=CC=C(C(=O)[O-])C=C1	REAL300004587352	1	49	0.0	-73.63	365.16	10.27	-63.36
CN(CC[N@H+](C)C1CCCCC1)C(=O)C1=CC=CC(OCC(=O)[O-])=C1	REAL300004587353	0	53	0.0	-75.46	396.16	10.53	-64.93
CN(CC[N@@H+](C)C1CCCCC1)C(=O)C1=CC=CC(OCC(=O)[O-])=C1	REAL300004587353	1	53	0.0	-74.05	396.16	10.55	-63.50
CN(CC[N@H+](C)C1CCCCC1)C(=O)C1=CC=CC(C(=O)[O-])=C1	REAL300004587354	0	49	0.0	-79.02	363.25	10.22	-68.80
CN(CC[N@@H+](C)C1CCCCC1)C(=O)C1=CC=CC(C(=O)[O-])=C1	REAL300004587354	1	49	0.0	-80.49	363.26	10.22	-70.27
CN(CC[N@H+](C)C1CCCCC1)C(=O)C1=CC=C(C(=O)[O-])S1	REAL300004587355	0	46	0.0	-71.17	356.49	9.29	-61.88
CN(CC[N@@H+](C)C1CCCCC1)C(=O)C1=CC=C(C(=O)[O-])S1	REAL300004587355	1	46	0.0	-69.91	356.73	9.33	-60.58
CN(CC[N@H+](C)C1CCCCC1)C(=O)C1=CC=CC(C(=O)[O-])=N1	REAL300004587356	0	48	0.0	-61.12	362.36	9.50	-51.62
CN(CC[N@@H+](C)C1CCCCC1)C(=O)C1=CC=CC(C(=O)[O-])=N1	REAL300004587356	1	48	0.0	-60.93	362.37	9.53	-51.40
CC(SC1=CC=CC=C1C(=O)N(C)CC[N@H+](C)C1CCCCC1)C(=O)[O-]	REAL300004587357	0	56	0.0	-71.23	421.85	12.00	-59.23
CC(SC1=CC=CC=C1C(=O)N(C)CC[N@@H+](C)C1CCCCC1)C(=O)[O-]	REAL300004587357	1	56	0.0	-69.38	421.04	12.01	-57.37
CCOC1=CC(C(=O)N(C)CC[N@H+](C)C2CCCCC2)=CC=C1OCC(=O)[O-]	REAL300004587358	0	60	0.0	-78.01	445.33	11.19	-66.82
CCOC1=CC(C(=O)N(C)CC[N@@H+](C)C2CCCCC2)=CC=C1OCC(=O)[O-]	REAL300004587358	1	60	0.0	-78.73	445.34	11.18	-67.55
CN(CC[N@H+](C)C1CCCCC1)C(=O)CCC1=CC=C(C(=O)[O-])C=C1	REAL300004587359	0	55	0.0	-76.56	412.93	12.12	-64.44
CN(CC[N@@H+](C)C1CCCCC1)C(=O)CCC1=CC=C(C(=O)[O-])C=C1	REAL300004587359	1	55	0.0	-75.97	413.21	12.13	-63.84
CN(CC[N@H+](C)C1CCCCC1)C(=O)C1=CC=NC(C(=O)[O-])=C1	REAL300004587360	0	48	0.0	-82.03	359.23	8.49	-73.54
CN(CC[N@@H+](C)C1CCCCC1)C(=O)C1=CC=NC(C(=O)[O-])=C1	REAL300004587360	1	48	0.0	-83.47	359.24	8.49	-74.98
CN(CC[N@H+](C)C1CCCCC1)C(=O)C=CC1=CC=C(C(=O)[O-])C=C1	REAL300004587361	0	53	0.0	-76.10	400.56	11.81	-64.29
CN(CC[N@@H+](C)C1CCCCC1)C(=O)C=CC1=CC=C(C(=O)[O-])C=C1	REAL300004587361	1	53	0.0	-75.26	400.56	11.80	-63.46
CN(CC[N@H+](C)C1CCCCC1)C(=O)C1=CC(C(=O)[O-])=CC([N+](=O)[O-])=C1	REAL300004587362	0	51	0.0	-70.38	393.53	10.96	-59.42
CN(CC[N@@H+](C)C1CCCCC1)C(=O)C1=CC(C(=O)[O-])=CC([N+](=O)[O-])=C1	REAL300004587362	1	51	0.0	-62.47	393.53	10.94	-51.53
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CN(CC[N@H+](C)C1CCCCC1)C(=O)C1=C(CC(=O)[O-])C2=CC=CC=C2N1	REAL300004587395	0	56	0.0	-69.75	423.84	10.99	-58.76
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CN(CC[N@@H+](C)C1CCCCC1)C(=O)C1(C(=O)[O-])CC2(CCC2)C1	REAL300004587403	1	56	0.0	-48.99	390.78	10.90	-38.09
CN(CC[N@H+](C)C1CCCCC1)C(=O)C1=CC=C(OCC(=O)[O-])C=C1	REAL300004587404	0	53	0.0	-72.06	394.26	10.53	-61.53
CN(CC[N@@H+](C)C1CCCCC1)C(=O)C1=CC=C(OCC(=O)[O-])C=C1	REAL300004587404	1	53	0.0	-72.66	396.17	10.55	-62.11
CN(CC[N@H+](C)C1CCCCC1)C(=O)C1CC(C(=O)[O-])=NN1C1=CC=CC=C1	REAL300004587405	0	58	0.0	-82.95	434.54	11.16	-71.79
CN(CC[N@@H+](C)C1CCCCC1)C(=O)C1CC(C(=O)[O-])=NN1C1=CC=CC=C1	REAL300004587405	1	58	0.0	-76.51	434.12	11.12	-65.39
CN(CC[N@H+](C)C1CCCCC1)C(=O)CCSCC(=O)[O-]	REAL300004587406	0	49	0.0	-68.12	376.97	9.85	-58.27
CN(CC[N@@H+](C)C1CCCCC1)C(=O)CCSCC(=O)[O-]	REAL300004587406	1	49	0.0	-67.88	376.70	9.81	-58.07
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CN(CC[N@H+](C)C1CCCCC1)C(=O)C(C)(C)CCC(=O)[O-]	REAL300004587410	0	54	0.0	-73.18	376.76	9.69	-63.49
CN(CC[N@@H+](C)C1CCCCC1)C(=O)C(C)(C)CCC(=O)[O-]	REAL300004587410	1	54	0.0	-72.71	376.67	9.70	-63.01
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CN(CC[N@H+](C)C1CCCCC1)C(=O)[C@H]1CC[C@@H](C(=O)[O-])C1	REAL300004587417	0	52	0.0	-75.59	372.86	10.07	-65.52
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CN(CC[N@H+](C)C1CCCCC1)C(=O)CCCN1C=CC(C(=O)[O-])=N1	REAL300004587422	0	55	0.0	-87.45	416.56	10.18	-77.27
CN(CC[N@@H+](C)C1CCCCC1)C(=O)CCCN1C=CC(C(=O)[O-])=N1	REAL300004587422	1	55	0.0	-85.59	416.55	10.16	-75.43
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CC1=C(C(=O)N(C)CC[N@H+](C)C2CCCCC2)OC(C(=O)[O-])=C1	REAL300004587425	0	49	0.0	-63.82	369.13	9.76	-54.06
CC1=C(C(=O)N(C)CC[N@@H+](C)C2CCCCC2)OC(C(=O)[O-])=C1	REAL300004587425	1	49	0.0	-63.70	368.57	9.75	-53.95
CN(CC[N@H+](C)C1CCCCC1)C(=O)[C@@H]1C2C=CC(CC2)[C@@H]1C(=O)[O-]	REAL300004587426	0	57	0.0	-51.75	395.58	11.92	-39.83
CN(CC[N@@H+](C)C1CCCCC1)C(=O)[C@@H]1C2C=CC(CC2)[C@@H]1C(=O)[O-]	REAL300004587426	1	57	0.0	-50.44	395.59	11.92	-38.52
CN(CC[N@H+](C)C1CCCCC1)C(=O)[C@H]1CCCC[C@H]1C(=O)[O-]	REAL300004587427	0	55	0.0	-70.74	377.26	11.12	-59.62
CN(CC[N@@H+](C)C1CCCCC1)C(=O)[C@H]1CCCC[C@H]1C(=O)[O-]	REAL300004587427	1	55	0.0	-68.87	377.24	11.13	-57.74
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CN(CC[N@H+](C)C1CCCCC1)C(=O)C1=C(CC(=O)[O-])C2=CC=CC=C2N1	REAL300004587430	0	56	0.0	-69.75	423.84	10.99	-58.76
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CC(C)[C@@]1(C(=O)[O-])C[C@@H]1C(=O)N(C)CC[N@@H+](C)C1CCCCC1	REAL300004587433	1	55	0.0	-71.00	397.69	11.55	-59.45
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CC1=C(C(=O)[O-])C=NC=C1C(=O)N(C)CC[N@@H+](C)C1CCCCC1	REAL300004587438	1	51	0.0	-68.89	374.57	8.96	-59.93
CC1=CC(C(=O)[O-])=CC=C1C(=O)N(C)CC[N@H+](C)C1CCCCC1	REAL300004587439	0	52	0.0	-73.75	384.36	10.86	-62.89
CC1=CC(C(=O)[O-])=CC=C1C(=O)N(C)CC[N@@H+](C)C1CCCCC1	REAL300004587439	1	52	0.0	-72.95	384.35	10.87	-62.08
CN(CC[N@H+](C)C1CCCCC1)C(=O)C1=CC=C(C(=O)[O-])C=C1Cl	REAL300004587440	0	49	0.0	-70.36	380.97	10.74	-59.62
CN(CC[N@@H+](C)C1CCCCC1)C(=O)C1=CC=C(C(=O)[O-])C=C1Cl	REAL300004587440	1	49	0.0	-69.46	380.97	10.77	-58.69
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CN(CC[N@@H+](C)C1CCCCC1)C(=O)C1=CC=C(C(=O)[O-])N1C	REAL300004587443	1	50	0.0	-73.94	364.76	9.51	-64.43
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CC1=C(C(=O)[O-])C(C(=O)N(C)CC[N@H+](C)C2CCCCC2)=NN1	REAL300004587446	1	49	0.0	-71.48	362.35	8.85	-62.63
CC1=C(C(=O)[O-])C(C(=O)N(C)CC[N@@H+](C)C2CCCCC2)=NN1	REAL300004587446	1	49	0.0	-69.29	362.35	8.86	-60.43
CN(CC[N@H+](C)C1CCCCC1)C(=O)CC1(CC(=O)[O-])CC1	REAL300004587447	0	52	0.0	-60.64	378.35	10.40	-50.24
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CN(CC[N@@H+](C)C1CCCCC1)C(=O)C=CC1=CC=C(C(=O)[O-])N=C1	REAL300004587464	1	52	0.0	-77.16	396.61	10.05	-67.11
C=C1CCC1(C(=O)[O-])C(=O)N(C)CC[N@H+](C)C1CCCCC1	REAL300004587465	0	50	0.0	-53.53	357.74	9.43	-44.10
C=C1CCC1(C(=O)[O-])C(=O)N(C)CC[N@@H+](C)C1CCCCC1	REAL300004587465	1	50	0.0	-56.90	364.37	9.76	-47.14
CN(CC[N@H+](C)C1CCCCC1)C(=O)C1=CC(C(=O)[O-])=CS1	REAL300004587466	0	46	0.0	-81.33	355.41	9.15	-72.18
CN(CC[N@@H+](C)C1CCCCC1)C(=O)C1=CC(C(=O)[O-])=CS1	REAL300004587466	1	46	0.0	-79.84	355.41	9.15	-70.69
CN(CC[N@H+](C)C1CCCCC1)C(=O)[C@@H]1[C@H]2CC[C@H](O2)[C@@H]1C(=O)[O-]	REAL300004587467	0	54	0.0	-57.66	385.08	9.41	-48.25
CN(CC[N@@H+](C)C1CCCCC1)C(=O)[C@@H]1[C@H]2CC[C@H](O2)[C@@H]1C(=O)[O-]	REAL300004587467	1	54	0.0	-53.79	385.94	9.18	-44.61
CN(CC[N@H+](C)C1CCCCC1)C(=O)C1=CC=CC2=C(C(=O)[O-])C=CC=C12	REAL300004587468	0	55	0.0	-77.67	404.65	12.33	-65.34
CN(CC[N@@H+](C)C1CCCCC1)C(=O)C1=CC=CC2=C(C(=O)[O-])C=CC=C12	REAL300004587468	1	55	0.0	-76.87	404.64	12.34	-64.53
CC(C)[C@]1(C(=O)N(C)CC[N@H+](C)C2CCCCC2)C[C@H]1C(=O)[O-]	REAL300004587469	0	55	0.0	-59.52	389.48	10.23	-49.29
CC(C)[C@]1(C(=O)N(C)CC[N@@H+](C)C2CCCCC2)C[C@H]1C(=O)[O-]	REAL300004587469	1	55	0.0	-58.04	389.47	10.24	-47.80
CC1=CC(C(=O)[O-])=CC=C1CC(=O)N(C)CC[N@H+](C)C1CCCCC1	REAL300004587470	0	55	0.0	-82.36	408.25	11.79	-70.57
CC1=CC(C(=O)[O-])=CC=C1CC(=O)N(C)CC[N@@H+](C)C1CCCCC1	REAL300004587470	1	55	0.0	-81.18	408.92	11.84	-69.34
CN(CC[N@H+](C)C1CCCCC1)C(=O)CC1=CC(C(=O)[O-])=CS1	REAL300004587471	0	49	0.0	-79.18	383.36	10.46	-68.72
CN(CC[N@@H+](C)C1CCCCC1)C(=O)CC1=CC(C(=O)[O-])=CS1	REAL300004587471	1	49	0.0	-77.53	383.35	10.47	-67.06
CN(CC[N@H+](C)C1CCCCC1)C(=O)CC1=CC=C(C(=O)[O-])C(F)=C1	REAL300004587472	0	52	0.0	-84.44	396.36	11.35	-73.09
CN(CC[N@@H+](C)C1CCCCC1)C(=O)CC1=CC=C(C(=O)[O-])C(F)=C1	REAL300004587472	1	52	0.0	-82.79	396.36	11.37	-71.42
CN(CC[N@H+](C)C1CCCCC1)C(=O)[C@H]1[C@@H](C(=O)[O-])C1(C)C	REAL300004587473	0	52	0.0	-57.98	372.72	10.15	-47.83
CN(CC[N@@H+](C)C1CCCCC1)C(=O)[C@H]1[C@@H](C(=O)[O-])C1(C)C	REAL300004587473	1	52	0.0	-55.84	373.70	10.15	-45.69
CN(CC[N@H+](C)C1CCCCC1)C(=O)C1=C2CCCCC2=C(C(=O)[O-])S1	REAL300004587474	0	56	0.0	-72.30	411.09	11.67	-60.63
CN(CC[N@@H+](C)C1CCCCC1)C(=O)C1=C2CCCCC2=C(C(=O)[O-])S1	REAL300004587474	1	56	0.0	-71.77	411.09	11.68	-60.09
CN(CC[N@H+](C)C1CCCCC1)C(=O)C12CCC(C(=O)[O-])(CC1)CC2	REAL300004587475	0	59	0.0	-75.22	401.42	11.00	-64.22
CN(CC[N@@H+](C)C1CCCCC1)C(=O)C12CCC(C(=O)[O-])(CC1)CC2	REAL300004587475	1	59	0.0	-74.69	401.52	10.98	-63.71
NS(=O)(=O)N1CCC2=CC=C(NC(=O)C[N@@H+]3CCCC(C(=O)[O-])C3)C=C21	REAL300004587551	0	48	0.0	-53.98	375.28	2.97	-51.01
NS(=O)(=O)N1CCC2=CC=C(NC(=O)C[N@H+]3CCCC(C(=O)[O-])C3)C=C21	REAL300004587551	1	48	0.0	-54.21	376.39	3.40	-50.81
CC1CN(C)C2=CC=CC=C2N(C(=O)C[N@@H+]2CCCC(C(=O)[O-])C2)C1	REAL300004587662	0	52	0.0	-41.93	378.53	10.61	-31.32
CC1CN(C)C2=CC=CC=C2N(C(=O)C[N@H+]2CCCC(C(=O)[O-])C2)C1	REAL300004587662	1	52	0.0	-42.95	382.30	9.44	-33.51
CN1CCN(C(=O)C[N@@H+]2CCCC(C(=O)[O-])C2)C2=CC=CC=C21	REAL300004587751	0	46	0.0	-51.40	333.84	8.00	-43.40
CN1CCN(C(=O)C[N@H+]2CCCC(C(=O)[O-])C2)C2=CC=CC=C21	REAL300004587751	1	46	0.0	-51.00	339.83	8.02	-42.98
CC1=[NH+]C=CN1CC(C)CNC(=O)C1=CC=C(C(=O)[O-])C=C1	REAL300004587784	1	41	0.0	-70.28	337.57	8.47	-61.81
CC1=[NH+]C=CN1CC(C)CNC(=O)C1=CC=CC(OCC(=O)[O-])=C1	REAL300004587785	1	45	0.0	-76.85	368.65	8.73	-68.12
CC1=[NH+]C=CN1CC(C)CNC(=O)C1=CC=CC(C(=O)[O-])=C1	REAL300004587786	1	41	0.0	-79.71	337.58	8.46	-71.25
CC1=[NH+]C=CN1CC(C)CNC(=O)C1=CC=C(C(=O)[O-])S1	REAL300004587787	1	38	0.0	-63.98	332.65	7.71	-56.27
CC1=[NH+]C=CN1CC(C)CNC(=O)C1=CC=CC(C(=O)[O-])=N1	REAL300004587788	1	40	0.0	-60.06	336.61	6.83	-53.23
CC1=[NH+]C=CN1CC(C)CNC(=O)C1=CC=CC=C1SC(C)C(=O)[O-]	REAL300004587789	1	48	0.0	-77.94	391.32	10.33	-67.61
CCOC1=CC(C(=O)NCC(C)CN2C=C[NH+]=C2C)=CC=C1OCC(=O)[O-]	REAL300004587790	1	52	0.0	-75.39	419.64	9.41	-65.98
CC1=[NH+]C=CN1CC(C)CNC(=O)CCC1=CC=C(C(=O)[O-])C=C1	REAL300004587791	1	47	0.0	-74.53	383.64	9.95	-64.58
CC1=[NH+]C=CN1CC(C)CNC(=O)C1=CC=NC(C(=O)[O-])=C1	REAL300004587792	1	40	0.0	-81.78	333.66	6.70	-75.08
CC1=[NH+]C=CN1CC(C)CNC(=O)C=CC1=CC=C(C(=O)[O-])C=C1	REAL300004587793	1	45	0.0	-74.11	372.09	9.65	-64.46
CC1=[NH+]C=CN1CC(C)CNC(=O)CNS(=O)(=O)C1=CC=C(C(=O)[O-])C=C1	REAL300004587794	1	49	0.0	-73.34	416.30	4.84	-68.50
CC1=[NH+]C=CN1CC(C)CNC(=O)C1=CC(C(=O)[O-])=CC([N+](=O)[O-])=C1	REAL300004587795	1	43	0.0	-57.82	365.74	9.13	-48.69
CC1=[NH+]C=CN1CC(C)CNC(=O)C1=CC(C(=O)[O-])=CC([N+](=O)[O-])=C1	REAL300004587796	1	43	0.0	-57.82	365.74	9.13	-48.69
CC1=[NH+]C=CN1CC(C)CNC(=O)C1=CC=C(N2N=CC(C(=O)[O-])=C2C)C=C1	REAL300004587797	1	51	0.0	-75.48	412.55	10.02	-65.46
CC1=[NH+]C=CN1CC(C)CNC(=O)C1=CC(C(=O)[O-])=NN1C1=CC=CC=C1	REAL300004587798	1	48	0.0	-72.13	395.69	9.48	-62.65
CC1=[NH+]C=CN1CC(C)CNC(=O)CCC1=CC=CC=C1C(=O)[O-]	REAL300004587799	1	47	0.0	-66.74	375.10	9.69	-57.05
CC1=[NH+]C=CN1CC(C)CNC(=O)C1=CC(C)=C(OCC(=O)[O-])C(C)=C1	REAL300004587800	1	51	0.0	-72.24	412.67	10.29	-61.95
CC1=[NH+]C=CN1CC(C)CNC(=O)CC1=CC=CC(C(=O)[O-])=C1	REAL300004587801	1	44	0.0	-77.84	362.25	9.13	-68.71
CC1=[NH+]C=CN1CC(C)CNC(=O)C1CCCC(C(=O)[O-])C1	REAL300004587802	1	47	0.0	-78.53	357.15	8.53	-70.00
CC1=[NH+]C=CN1CC(C)CNC(=O)C1=CC=C(C(=O)[O-])N=C1	REAL300004587803	1	40	0.0	-70.26	333.45	6.69	-63.57
CC1=[NH+]C=CN1CC(C)CNC(=O)C1=CC=C(C(=O)[O-])C=N1	REAL300004587804	1	40	0.0	-61.61	335.76	6.81	-54.80
CC1=[NH+]C=CN1CC(C)CNC(=O)C1=CC=C(C(=O)[O-])C=C1F	REAL300004587805	1	41	0.0	-70.31	343.01	8.63	-61.68
CC1=[NH+]C=CN1CC(C)CNC(=O)C1=CN=C(C(=O)[O-])C=N1	REAL300004587806	1	39	0.0	-63.93	330.56	4.87	-59.06
CC1=[NH+]C=CN1CC(C)CNC(=O)[C@H]1CC[C@H](C(=O)[O-])CC1	REAL300004587807	1	47	0.0	-69.22	362.45	8.66	-60.56
CC1=[NH+]C=CN1CC(C)CNC(=O)C1CCC(C(=O)[O-])CC1	REAL300004587808	1	47	0.0	-70.01	364.48	8.79	-61.22
CC1=[NH+]C=CN1CC(C)CNC(=O)CC1=CC=C(C(=O)[O-])C=C1	REAL300004587809	1	44	0.0	-80.75	363.16	9.24	-71.51
CC1=[NH+]C=CN1CC(C)CNC(=O)CN1C=C(C(=O)[O-])N=N1	REAL300004587810	1	40	0.0	-82.27	340.31	5.22	-77.05
CC1=[NH+]C=CN1CC(C)CNC(=O)C1=CC=C(C(=O)[O-])C(C)=N1	REAL300004587811	1	43	0.0	-61.56	351.24	7.25	-54.31
CC1=[NH+]C=CN1CC(C)CNC(=O)C1=CC(Br)=CC(C(=O)[O-])=C1	REAL300004587812	1	41	0.0	-72.47	358.86	9.06	-63.41
CC1=[NH+]C=CN1CC(C)CNC(=O)C1=CC=C(C(=O)[O-])C=C1	REAL300004587813	1	41	0.0	-70.28	337.57	8.47	-61.81
CC1=[NH+]C=CN1CC(C)CNC(=O)C1=CC=CC(CC(=O)[O-])=C1	REAL300004587814	1	44	0.0	-73.22	359.76	9.22	-64.00
CC1=[NH+]C=CN1CC(C)CNC(=O)C1=CC=CC=C1C1=CC=CC=C1C(=O)[O-]	REAL300004587815	1	51	0.0	-68.92	403.74	11.79	-57.13
CC1=[NH+]C=CN1CC(C)CNC(=O)C1=C(CC(=O)[O-])OC=C1	REAL300004587816	1	41	0.0	-72.29	340.03	7.38	-64.91
CC1=COC(CC(=O)[O-])=C1C(=O)NCC(C)CN1C=C[NH+]=C1C	REAL300004587817	1	44	0.0	-72.79	366.87	8.00	-64.79
CC1=[NH+]C=CN1CC(C)CNC(=O)C1=CC(C(=O)[O-])=CC=N1	REAL300004587818	1	40	0.0	-68.93	335.17	6.74	-62.19
CC1=[NH+]C=CN1CC(C)CNC(=O)CC1CCC(C(=O)[O-])CC1	REAL300004587819	1	50	0.0	-69.05	375.98	9.29	-59.76
CC1=[NH+]C=CN1CC(C)CNC(=O)C12CCC(C(=O)[O-])(CC1)C2	REAL300004587820	1	48	0.0	-77.67	372.53	8.94	-68.73
CC1=[NH+]C=CN1CC(C)CNC(=O)C12CCC(C(=O)[O-])(CC1)CC2	REAL300004587821	1	51	0.0	-71.92	381.92	9.45	-62.47
CC1=[NH+]C=CN1CC(C)CNC(=O)C1=CC=NC2=C(C(=O)[O-])C=NN21	REAL300004587822	1	43	0.0	-72.76	360.36	7.86	-64.90
CC1=[NH+]C=CN1CC(C)CNC(=O)C1=C(CC(=O)[O-])C2=CC=CC=C2N1	REAL300004587823	1	48	0.0	-78.89	390.64	9.27	-69.62
CC1=[NH+]C=CN1CC(C)CNC(=O)CC1CCCC2=CC=C(C(=O)[O-])C=C21	REAL300004587824	1	54	0.0	-68.95	416.48	11.36	-57.59
CC1=[NH+]C=CN1CC(C)CNC(=O)C1=C(C)OC(C(=O)[O-])=C1	REAL300004587825	1	41	0.0	-64.02	341.62	7.71	-56.31
CC1=C(C(=O)[O-])OC(C(=O)NCC(C)CN2C=C[NH+]=C2C)=C1	REAL300004587826	1	41	0.0	-60.36	342.71	7.52	-52.84
CC1=[NH+]C=CN1CC(C)CNC(=O)CN1C=C(C(=O)[O-])C=N1	REAL300004587827	1	41	0.0	-78.59	345.24	6.70	-71.89
CC1=[NH+]C=CN1CC(C)CNC(=O)C1=CC=C(C=CC(=O)[O-])O1	REAL300004587828	1	42	0.0	-63.19	357.13	8.05	-55.14
CC1=[NH+]C=CN1CC(C)CNC(=O)C1(C(=O)[O-])CC2(CCC2)C1	REAL300004587829	1	48	0.0	-53.12	369.53	9.25	-43.87
CC1=[NH+]C=CN1CC(C)CNC(=O)C1=CC=C(OCC(=O)[O-])C=C1	REAL300004587830	1	45	0.0	-70.05	368.56	8.75	-61.30
CC1=[NH+]C=CN1CC(C)CNC(=O)C1CC(C(=O)[O-])=NN1C1=CC=CC=C1	REAL300004587831	1	50	0.0	-77.42	406.79	9.13	-68.29
CC1=[NH+]C=CN1CC(C)CNC(=O)C1=CC=C(C(=O)[O-])C=N1	REAL300004587832	1	40	0.0	-61.61	335.76	6.81	-54.80
CC1=[NH+]C=CN1CC(C)CNC(=O)C1=CC(C(=O)[O-])=NN1C	REAL300004587833	1	41	0.0	-68.90	340.03	6.16	-62.74
CC1=[NH+]C=CN1CC(C)CNC(=O)[C@H]1C[C@@H](C)[C@H](C(=O)[O-])O1	REAL300004587834	1	45	0.0	-75.61	359.64	7.97	-67.64
CC1=[NH+]C=CN1CC(C)CNC(=O)C1=CC=C(CC(=O)[O-])C=C1	REAL300004587835	1	44	0.0	-67.29	359.74	9.23	-58.06
CC1=[NH+]C=CN1CC(C)CNC(=O)C1=CC=C(C=CC(=O)[O-])C=C1	REAL300004587836	1	45	0.0	-74.20	369.65	9.75	-64.45
CC1=[NH+]C=CN1CC(C)CNC(=O)C=CC1=CC(C(=O)[O-])=CO1	REAL300004587837	1	42	0.0	-70.88	357.56	7.99	-62.89
CC1=[NH+]C=CN1CC(C)CNC(=O)C1=CC=CC=C1CCC(=O)[O-]	REAL300004587838	1	47	0.0	-76.02	373.19	10.05	-65.97
CC1=[NH+]C=CN1CC(C)CNC(=O)COCC1=C(C(=O)[O-])N=CO1	REAL300004587839	1	44	0.0	-80.63	371.26	4.29	-76.34
CC1=[NH+]C=CN1CC(C)CNC(=O)C=CC1=CC=C(C(=O)[O-])O1	REAL300004587840	1	42	0.0	-67.14	359.10	8.36	-58.78
CC1=[NH+]C=CN1CC(C)CNC(=O)C1=CC=C(C)C(C(=O)[O-])=C1	REAL300004587841	1	44	0.0	-79.09	353.57	8.99	-70.10
CC1=[NH+]C=CN1CC(C)CNC(=O)C1=CN=CC(C(=O)[O-])=C1	REAL300004587842	1	40	0.0	-71.94	333.52	6.75	-65.19
CC1=[NH+]C=CN1CC(C)CNC(=O)C1=CC(C(=O)[O-])=CN=C1C	REAL300004587843	1	43	0.0	-58.75	349.09	7.37	-51.38
CC1=[NH+]C=CN1CC(C)CNC(=O)CN1C=CC(C(=O)[O-])=N1	REAL300004587844	1	41	0.0	-88.27	344.55	6.73	-81.54
CC1=[NH+]C=CN1CC(C)CNC(=O)CCCN1C=CC(C(=O)[O-])=N1	REAL300004587845	1	47	0.0	-88.67	388.17	8.10	-80.57
CC1=[NH+]C=CN1CC(C)CNC(=O)[C@H]1CC[C@@H](CCC(=O)[O-])O1	REAL300004587846	1	48	0.0	-77.82	381.31	8.38	-69.44
CC1=[NH+]C=CN1CC(C)CNC(=O)CC[C@@H]1C[C@H](C(=O)[O-])CO1	REAL300004587847	1	48	0.0	-70.26	381.30	7.36	-62.90
CC1=C(C(=O)NCC(C)CN2C=C[NH+]=C2C)OC(C(=O)[O-])=C1	REAL300004587848	1	41	0.0	-60.38	342.59	7.62	-52.76
CC1=[NH+]C=CN1CC(C)CNC(=O)[C@@H]1C2C=CC(CC2)[C@@H]1C(=O)[O-]	REAL300004587849	1	49	0.0	-53.20	358.60	9.80	-43.40
CC1=[NH+]C=CN1CC(C)CNC(=O)[C@H]1CCCC[C@H]1C(=O)[O-]	REAL300004587850	1	47	0.0	-73.12	351.72	9.30	-63.82
CC1=NC=CN1CC(C)CNC(=O)C[N@@H+]1CCCC(C(=O)[O-])C1	REAL300004587851	0	49	0.0	-53.17	370.60	8.29	-44.88
CC1=NC=CN1CC(C)CNC(=O)C[N@H+]1CCCC(C(=O)[O-])C1	REAL300004587851	1	49	0.0	-52.38	361.46	7.26	-45.12
CC1=[NH+]C=CN1CC(C)CNC(=O)C1(C(=O)[O-])CC1C1=CC=CC=C1	REAL300004587852	1	48	0.0	-50.95	378.35	10.37	-40.58
CC1=[NH+]C=CN1CC(C)CNC(=O)C1=C(CC(=O)[O-])C2=CC=CC=C2N1	REAL300004587853	1	48	0.0	-78.89	390.64	9.27	-69.62
CC1=[NH+]C=CN1CC(C)CNC(=O)CN1C=C(C(=O)[O-])C2=CC=CC=C21	REAL300004587854	1	48	0.0	-88.46	396.52	10.68	-77.78
CC1=[NH+]C=CN1CC(C)CNC(=O)C1CC2(CC2C(=O)[O-])C1	REAL300004587855	1	45	0.0	-75.59	360.71	8.89	-66.70
CC1=[NH+]C=CN1CC(C)CNC(=O)[C@H]1C[C@]1(C(=O)[O-])C(C)C	REAL300004587856	1	47	0.0	-77.90	367.90	9.67	-68.23
CC1=[NH+]C=CN1CC(C)CNC(=O)C1=CC(C(=O)[O-])=CC=C1C	REAL300004587857	1	44	0.0	-60.49	353.59	9.14	-51.35
CC1=[NH+]C=CN1CC(C)CNC(=O)C1=C(C(=O)[O-])SC=C1	REAL300004587858	1	38	0.0	-76.89	324.65	8.43	-68.46
CC1=[NH+]C=CN1CC(C)CNC(=O)C1=CN=CC(C(=O)[O-])=C1C	REAL300004587859	1	43	0.0	-69.89	343.23	7.24	-62.65
CC1=[NH+]C=CN1CC(C)CNC(=O)C1=CC=C(C(=O)[O-])C=C1C	REAL300004587860	1	44	0.0	-70.36	353.63	9.20	-61.16
CC1=[NH+]C=CN1CC(C)CNC(=O)C1=CC=C(C(=O)[O-])C=C1Cl	REAL300004587861	1	41	0.0	-69.01	350.97	9.06	-59.95
CC1=[NH+]C=CN1CC(C)CNC(=O)C1CC2(CC(C(=O)[O-])C2)C1	REAL300004587862	1	48	0.0	-72.40	378.53	9.32	-63.08
COC1=CC(C(=O)[O-])=NC(C(=O)NCC(C)CN2C=C[NH+]=C2C)=C1	REAL300004587863	1	44	0.0	-58.08	365.43	6.05	-52.03
CC1=[NH+]C=CN1CC(C)CNC(=O)C1=CC=C(C(=O)[O-])N1C	REAL300004587864	1	42	0.0	-70.57	340.80	7.73	-62.84
CC1=[NH+]C=CN1CC(C)CNC(=O)C1=CC=C(CCC(=O)[O-])C=C1	REAL300004587865	1	47	0.0	-69.33	381.14	10.04	-59.29
CC1=NNC(C(=O)NCC(C)CN2C=C[NH+]=C2C)=C1C(=O)[O-]	REAL300004587866	1	41	0.0	-73.14	333.11	6.29	-66.85
CC1=[NH+]C=CN1CC(C)CNC(=O)C1CC2(C1)C(C(=O)[O-])C2(F)F	REAL300004587867	1	45	0.0	-68.84	372.43	9.05	-59.79
CC1=[NH+]C=CN1CC(C)CNC(=O)C1=CSC(C(=O)[O-])=N1	REAL300004587868	1	37	0.0	-57.49	327.24	5.62	-51.87
CC1=[NH+]C=CN1CC(C)CNC(=O)C1=C(C)SC(C(=O)[O-])=C1	REAL300004587869	1	41	0.0	-61.31	346.83	8.31	-53.00
CC1=[NH+]C=CN1CC(C)CNC(=O)C1=CC2=C(SC(C(=O)[O-])=C2)S1	REAL300004587870	1	41	0.0	-71.25	368.30	9.14	-62.11
COC1=CC(C(=O)[O-])=C(Cl)C(C(=O)NCC(C)CN2C=C[NH+]=C2C)=C1	REAL300004587871	1	45	0.0	-72.97	375.28	8.14	-64.83
CC1=[NH+]C=CN1CC(C)CNC(=O)C1=C(F)C=CC(C(=O)[O-])=C1C	REAL300004587872	1	44	0.0	-62.80	361.50	8.75	-54.05
CC1=[NH+]C=CN1CC(C)CNC(=O)C1=CC2=C(C(=O)[O-])C=CC=C2S1	REAL300004587873	1	44	0.0	-79.08	372.74	9.75	-69.33
CC1=[NH+]C=CN1CC(C)CNC(=O)CCC1=CC=CN=C1C(=O)[O-]	REAL300004587874	1	46	0.0	-70.36	370.70	7.93	-62.43
CC1=[NH+]C=CN1CC(C)CNC(=O)C12CC(C(=O)[O-])(C1)CO2	REAL300004587875	1	43	0.0	-64.38	348.16	6.13	-58.25
CC1=[NH+]C=CN1CC(C)CNC(=O)/C=C/C1=CC=C(C(=O)[O-])C=C1	REAL300004587876	1	45	0.0	-74.11	372.09	9.65	-64.46
CC1=[NH+]C=CN1CC(C)CNC(=O)C1(C(=O)[O-])CC2(CCC2)C1	REAL300004587877	1	48	0.0	-53.12	369.53	9.25	-43.87
CC1=[NH+]C=CN1CC(C)CNC(=O)C1=C(C(=O)[O-])C=NN1C	REAL300004587878	1	41	0.0	-66.45	344.41	5.97	-60.48
CC1=[NH+]C=CN1CC(C)CNC(=O)C1=CC2=C(N1)C(C(=O)[O-])=CS2	REAL300004587879	1	42	0.0	-62.29	363.52	7.54	-54.75
CC1=[NH+]C=CN1CC(C)CNC(=O)C1=CC2=C(C=C(C(=O)[O-])S2)N1	REAL300004587880	1	42	0.0	-71.56	363.71	7.70	-63.86
CC1=[NH+]C=CN1CC(C)CNC(=O)C1=CC2=C(N1)C(C(=O)[O-])=CO2	REAL300004587881	1	42	0.0	-63.57	354.88	6.69	-56.88
CC1=[NH+]C=CN1CC(C)CNC(=O)C1=CC=CC(C(=O)[O-])=C1C	REAL300004587882	1	44	0.0	-76.65	347.72	9.06	-67.59
CC1=[NH+]C=CN1CC(C)CNC(=O)C=CC1=CC=C(C(=O)[O-])N=C1	REAL300004587883	1	44	0.0	-75.56	368.78	7.97	-67.59
CC1=[NH+]C=CN1CC(C)CNC(=O)C1=CC(C(=O)[O-])=CS1	REAL300004587884	1	38	0.0	-74.93	331.57	7.56	-67.37
CC1=[NH+]C=CN1CC(C)CNC(=O)[C@@H]1[C@H]2CC[C@H](O2)[C@@H]1C(=O)[O-]	REAL300004587885	1	46	0.0	-65.79	357.92	7.08	-58.71
CC1=[NH+]C=CN1CC(C)CNC(=O)C1=CC=CC2=C(C(=O)[O-])C=CC=C12	REAL300004587886	1	47	0.0	-76.63	373.58	10.54	-66.09
CC1=[NH+]C=CN1CC(C)CNC(=O)[C@@]1(C(C)C)C[C@H]1C(=O)[O-]	REAL300004587887	1	47	0.0	-59.46	367.15	8.45	-51.01
CC1=[NH+]C=CN1CC(C)CNC(=O)CC1=CC=C(C(=O)[O-])C=C1C	REAL300004587888	1	47	0.0	-82.12	378.95	9.61	-72.51
CC1=[NH+]C=CN1CC(C)CNC(=O)CC1=CC(C(=O)[O-])=CS1	REAL300004587889	1	41	0.0	-77.36	353.79	8.28	-69.08
CC1=[NH+]C=CN1CC(C)CNC(=O)CC1=CC=C(C(=O)[O-])C(F)=C1	REAL300004587890	1	44	0.0	-83.37	366.79	9.18	-74.19
CC1=[NH+]C=CN1CC(C)CNC(=O)C1=C2CCCCC2=C(C(=O)[O-])S1	REAL300004587891	1	48	0.0	-64.80	386.57	10.01	-54.79
CC1=[NH+]C=CN1CC(C)CNC(=O)C12CCC(C(=O)[O-])(CC1)CC2	REAL300004587892	1	51	0.0	-71.92	381.92	9.45	-62.47
CC1=CC=C(C(CNC(=O)C2=CC=C(C(=O)[O-])C=C2)[NH+](C)C)C=C1	REAL300004587893	0	46	0.0	-75.79	362.35	10.64	-65.15
CC1=CC=C(C(CNC(=O)C2=CC=CC(OCC(=O)[O-])=C2)[NH+](C)C)C=C1	REAL300004587894	0	50	0.0	-82.19	397.12	10.05	-72.14
CC1=CC=C(C(CNC(=O)C2=CC=CC(C(=O)[O-])=C2)[NH+](C)C)C=C1	REAL300004587895	0	46	0.0	-87.06	362.39	10.63	-76.43
CC1=CC=C(C(CNC(=O)C2=CC=C(C(=O)[O-])S2)[NH+](C)C)C=C1	REAL300004587896	0	43	0.0	-65.31	356.68	9.80	-55.51
CC1=CC=C(C(CNC(=O)C2=CC=CC(C(=O)[O-])=N2)[NH+](C)C)C=C1	REAL300004587897	0	45	0.0	-66.13	363.72	8.02	-58.11
CC1=CC=C(C(CNC(=O)C2=CC=CC=C2SC(C)C(=O)[O-])[NH+](C)C)C=C1	REAL300004587898	0	53	0.0	-79.54	420.92	11.60	-67.94
CC1=CC=C(C(CNC(=O)CCC2=CC=C(C(=O)[O-])C=C2)[NH+](C)C)C=C1	REAL300004587899	0	52	0.0	-80.39	411.78	11.23	-69.16
CC1=CC=C(C(CNC(=O)C2=CC=NC(C(=O)[O-])=C2)[NH+](C)C)C=C1	REAL300004587900	0	45	0.0	-89.69	358.48	8.87	-80.82
CC1=CC=C(C(CNC(=O)C=CC2=CC=C(C(=O)[O-])C=C2)[NH+](C)C)C=C1	REAL300004587901	0	50	0.0	-80.05	400.09	10.94	-69.11
CC1=CC=C(C(CNC(=O)C2=CC(C(=O)[O-])=CC([N+](=O)[O-])=C2)[NH+](C)C)C=C1	REAL300004587902	0	48	0.0	-58.63	390.64	11.30	-47.33
CC1=CC=C(C(CNC(=O)C2=CC(C(=O)[O-])=CC([N+](=O)[O-])=C2)[NH+](C)C)C=C1	REAL300004587903	0	48	0.0	-58.63	390.64	11.30	-47.33
CC1=CC=C(C(CNC(=O)C2=CC(C(=O)[O-])=NN2C2=CC=CC=C2)[NH+](C)C)C=C1	REAL300004587904	0	53	0.0	-79.63	424.33	10.76	-68.87
CC1=CC=C(C(CNC(=O)C2=CC=C(C(=O)[O-])O2)[NH+](C)C)C=C1	REAL300004587905	0	43	0.0	-66.31	352.04	8.14	-58.17
CC1=CC=C(C(CNC(=O)CCC2=CC=CC=C2C(=O)[O-])[NH+](C)C)C=C1	REAL300004587906	0	52	0.0	-67.54	403.36	11.01	-56.53
CC1=CC=C(C(CNC(=O)C2=CC(C)=C(OCC(=O)[O-])C(C)=C2)[NH+](C)C)C=C1	REAL300004587907	0	56	0.0	-79.28	437.57	12.47	-66.81
CC1=CC=C(C(CNC(=O)CC2=CC=CC(C(=O)[O-])=C2)[NH+](C)C)C=C1	REAL300004587908	0	49	0.0	-87.94	387.68	11.39	-76.55
CC1=CC=C(C(CNC(=O)C2CCCC(C(=O)[O-])C2)[NH+](C)C)C=C1	REAL300004587909	0	52	0.0	-85.49	382.56	10.78	-74.71
CC1=CC=C(C(CNC(=O)C2=CC=C(C(=O)[O-])N=C2)[NH+](C)C)C=C1	REAL300004587910	0	45	0.0	-74.62	358.29	8.85	-65.77
CC1=CC=C(C(CNC(=O)C2=CC=C(C(=O)[O-])C=N2)[NH+](C)C)C=C1	REAL300004587911	0	45	0.0	-62.60	360.45	8.99	-53.61
CC1=CC=C(C(CNC(=O)CC(C)(C)CC(=O)[O-])[NH+](C)C)C=C1	REAL300004587912	0	51	0.0	-74.58	372.19	10.16	-64.42
CC1=CC=C(C(CNC(=O)C2=CC=C(C(=O)[O-])C=C2F)[NH+](C)C)C=C1	REAL300004587913	0	46	0.0	-76.71	366.87	10.71	-66.00
CC1=CC=C(C(CNC(=O)C2=CN=C(C(=O)[O-])C=N2)[NH+](C)C)C=C1	REAL300004587914	0	44	0.0	-65.73	355.37	7.04	-58.69
CC1=CC=C(C(CNC(=O)[C@H]2CC[C@H](C(=O)[O-])CC2)[NH+](C)C)C=C1	REAL300004587915	0	52	0.0	-74.79	387.59	10.91	-63.88
CC1=CC=C(C(CNC(=O)C2CCC(C(=O)[O-])CC2)[NH+](C)C)C=C1	REAL300004587916	0	52	0.0	-81.64	381.28	10.78	-70.86
CC1=CC=C(C(CNC(=O)CC2=CC=C(C(=O)[O-])C=C2)[NH+](C)C)C=C1	REAL300004587917	0	49	0.0	-84.90	390.24	10.44	-74.46
CC1=CC=C(C(CNC(=O)CN2C=C(C(=O)[O-])N=N2)[NH+](C)C)C=C1	REAL300004587918	0	45	0.0	-89.92	364.82	7.38	-82.54
CC1=CC=C(C(CNC(=O)C2=CC=C(C(=O)[O-])C(C)=N2)[NH+](C)C)C=C1	REAL300004587919	0	48	0.0	-67.48	379.98	8.56	-58.92
CC1=CC=C(C(CNC(=O)C2=CC=C(C(=O)[O-])C=C2)[NH+](C)C)C=C1	REAL300004587920	0	46	0.0	-75.79	362.35	10.64	-65.15
CC1=CC=C(C(CNC(=O)[C@H]2CC[C@@H](C(=O)[O-])C2)[NH+](C)C)C=C1	REAL300004587921	0	49	0.0	-81.48	371.37	10.27	-71.21
CC1=CC=C(C(CNC(=O)C2=CC=CC(CC(=O)[O-])=C2)[NH+](C)C)C=C1	REAL300004587922	0	49	0.0	-78.43	384.57	11.39	-67.04
CC1=CC=C(C(CNC(=O)C2=C(CC(=O)[O-])OC=C2)[NH+](C)C)C=C1	REAL300004587923	0	46	0.0	-75.25	368.05	8.66	-66.59
CC1=COC(CC(=O)[O-])=C1C(=O)NCC(C1=CC=C(C)C=C1)[NH+](C)C	REAL300004587924	0	49	0.0	-40.71	386.97	9.99	-30.72
CC1=CC=C(C(CNC(=O)C2=CC(C(=O)[O-])=CC=N2)[NH+](C)C)C=C1	REAL300004587925	0	45	0.0	-73.11	363.64	8.05	-65.06
CC1=CC=C(C(CNC(=O)C23CC(C(=O)[O-])(C2)C3)[NH+](C)C)C=C1	REAL300004587926	0	47	0.0	-74.30	369.28	9.33	-64.97
CC1=CC=C(C(CNC(=O)C2(C(=O)[O-])CCC2)[NH+](C)C)C=C1	REAL300004587927	0	46	0.0	-58.08	352.33	8.73	-49.35
CC1=CC=C(C(CNC(=O)CC2CCC(C(=O)[O-])CC2)[NH+](C)C)C=C1	REAL300004587928	0	55	0.0	-79.76	410.37	10.69	-69.07
CC1=CC=C(C(CNC(=O)C23CCC(C(=O)[O-])(CC2)C3)[NH+](C)C)C=C1	REAL300004587929	0	53	0.0	-82.22	399.82	10.14	-72.08
CC1=CC=C(C(CNC(=O)C23CCC(C(=O)[O-])(CC2)CC3)[NH+](C)C)C=C1	REAL300004587930	0	56	0.0	-77.78	409.28	10.65	-67.13
CC1=CC=C(C(CNC(=O)CC(C)(C)CC(=O)[O-])[NH+](C)C)C=C1	REAL300004587931	0	51	0.0	-74.58	372.19	10.16	-64.42
CC1=CC=C(C(CNC(=O)CC(C)CC(=O)[O-])[NH+](C)C)C=C1	REAL300004587932	0	48	0.0	-76.68	362.41	9.77	-66.91
CC1=CC=C(C(CNC(=O)C2=CC=NC3=C(C(=O)[O-])C=NN32)[NH+](C)C)C=C1	REAL300004587933	0	48	0.0	-70.87	383.18	9.97	-60.90
CC1=CC=C(C(CNC(=O)C2=C(CC(=O)[O-])C3=CC=CC=C3N2)[NH+](C)C)C=C1	REAL300004587934	0	53	0.0	-79.88	414.50	11.35	-68.53
CC1=CC=C(C(CNC(=O)C2=NOC(C(=O)[O-])=C2)[NH+](C)C)C=C1	REAL300004587935	0	42	0.0	-65.05	346.47	7.31	-57.74
CC1=CC=C(C(CNC(=O)C2(C(=O)[O-])CCCC2)[NH+](C)C)C=C1	REAL300004587936	0	49	0.0	-60.31	367.51	9.37	-50.94
CC1=CC=C(C(CNC(=O)CC2CCCC3=CC=C(C(=O)[O-])C=C32)[NH+](C)C)C=C1	REAL300004587937	0	59	0.0	-68.55	441.00	13.52	-55.03
CC1=C(C(=O)NCC(C2=CC=C(C)C=C2)[NH+](C)C)C=C(C(=O)[O-])O1	REAL300004587938	0	46	0.0	-63.90	365.52	9.78	-54.12
CC1=C(C(=O)[O-])OC(C(=O)NCC(C2=CC=C(C)C=C2)[NH+](C)C)=C1	REAL300004587939	0	46	0.0	-57.84	367.39	9.71	-48.13
CC1=CC=C(C(CNC(=O)CN2C=C(C(=O)[O-])C=N2)[NH+](C)C)C=C1	REAL300004587940	0	46	0.0	-82.08	372.46	7.89	-74.19
CC1=CC=C(C(CNC(=O)C2=CC=C(C=CC(=O)[O-])O2)[NH+](C)C)C=C1	REAL300004587941	0	47	0.0	-63.45	382.59	10.32	-53.13
CC1=CC=C(C(CNC(=O)C2(C(=O)[O-])CC3(CCC3)C2)[NH+](C)C)C=C1	REAL300004587942	0	53	0.0	-39.72	388.94	11.14	-28.58
CC1=CC=C(C(CNC(=O)C2=CC=C(OCC(=O)[O-])C=C2)[NH+](C)C)C=C1	REAL300004587943	0	50	0.0	-76.36	393.36	10.91	-65.45
CC1=CC=C(C(CNC(=O)C2CC(C(=O)[O-])=NN2C2=CC=CC=C2)[NH+](C)C)C=C1	REAL300004587944	0	55	0.0	-86.99	430.41	11.18	-75.81
CC1=CC=C(C(CNC(=O)CCSCC(=O)[O-])[NH+](C)C)C=C1	REAL300004587945	0	46	0.0	-72.74	372.84	9.91	-62.83
CC1=CC=C(C(CNC(=O)C2=CC=C(C(=O)[O-])C=N2)[NH+](C)C)C=C1	REAL300004587946	0	45	0.0	-62.60	360.45	8.99	-53.61
CC1=CC=C(C(CNC(=O)C2=CC(C(=O)[O-])=NN2C)[NH+](C)C)C=C1	REAL300004587947	0	46	0.0	-86.28	366.57	7.63	-78.65
CC1=CC=C(C(CNC(=O)[C@H]2C[C@@H](C)[C@H](C(=O)[O-])O2)[NH+](C)C)C=C1	REAL300004587948	0	50	0.0	-79.21	388.37	9.28	-69.93
CC1=CC=C(C(CNC(=O)C(C)(C)CCC(=O)[O-])[NH+](C)C)C=C1	REAL300004587949	0	51	0.0	-80.18	380.79	10.27	-69.91
CC1=CC=C(C(CNC(=O)C2=CC=C(CC(=O)[O-])C=C2)[NH+](C)C)C=C1	REAL300004587950	0	49	0.0	-70.95	384.54	11.40	-59.55
CC1=CC=C(C(CNC(=O)C2=CC=C(C=CC(=O)[O-])C=C2)[NH+](C)C)C=C1	REAL300004587951	0	50	0.0	-78.29	394.43	11.92	-66.37
CC1=CC=C(C(CNC(=O)C=CC2=CC(C(=O)[O-])=CO2)[NH+](C)C)C=C1	REAL300004587952	0	47	0.0	-76.01	384.65	9.19	-66.82
CC1=CC=C(C(CNC(=O)C2=CC=CC=C2CCC(=O)[O-])[NH+](C)C)C=C1	REAL300004587953	0	52	0.0	-76.36	401.06	11.31	-65.05
CC1=CC=C(C(CNC(=O)COCC2=C(C(=O)[O-])N=CO2)[NH+](C)C)C=C1	REAL300004587954	0	49	0.0	-81.31	398.36	5.50	-75.81
CC1=CC=C(C(CNC(=O)C=CC2=CC=C(C(=O)[O-])O2)[NH+](C)C)C=C1	REAL300004587955	0	47	0.0	-73.09	386.18	9.56	-63.53
CC1=CC=C(C(CNC(=O)[C@H]2CC[C@@H](C(=O)[O-])C2)[NH+](C)C)C=C1	REAL300004587956	0	49	0.0	-81.48	371.37	10.27	-71.21
CC1=CC=C(C(CNC(=O)C2=CC=C(C)C(C(=O)[O-])=C2)[NH+](C)C)C=C1	REAL300004587957	0	49	0.0	-82.08	381.63	10.29	-71.79
CC1=CC=C(C(CNC(=O)C2=CN=CC(C(=O)[O-])=C2)[NH+](C)C)C=C1	REAL300004587958	0	45	0.0	-78.16	357.52	8.84	-69.32
CC1=CC=C(C(CNC(=O)C2=CC(C(=O)[O-])=CN=C2C)[NH+](C)C)C=C1	REAL300004587959	0	48	0.0	-57.03	373.71	9.44	-47.59
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C=C1CCC1(C(=O)[O-])C(=O)NCC(C1=CC=C(C)C=C1)[NH+](C)C	REAL300004588011	0	47	0.0	-56.25	367.09	9.12	-47.13
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CC1=CC=C(C(CNC(=O)CC2=CC(C(=O)[O-])=CS2)[NH+](C)C)C=C1	REAL300004588017	0	46	0.0	-83.42	378.57	10.45	-72.97
CC1=CC=C(C(CNC(=O)CC2=CC=C(C(=O)[O-])C(F)=C2)[NH+](C)C)C=C1	REAL300004588018	0	49	0.0	-88.09	394.93	10.45	-77.64
CC1=CC=C(C(CNC(=O)[C@H]2[C@@H](C(=O)[O-])C2(C)C)[NH+](C)C)C=C1	REAL300004588019	0	49	0.0	-68.15	372.71	9.30	-58.85
CC1=CC=C(C(CNC(=O)C2=C3CCCCC3=C(C(=O)[O-])S2)[NH+](C)C)C=C1	REAL300004588020	0	53	0.0	-71.27	415.03	11.29	-59.98
CC1=CC=C(C(CNC(=O)C23CCC(C(=O)[O-])(CC2)CC3)[NH+](C)C)C=C1	REAL300004588021	0	56	0.0	-77.78	409.28	10.65	-67.13
CCC[NH+]1CCC(N(C)C(=O)C2=CC=C(C(=O)[O-])C=C2)CC1	REAL300004588022	0	46	0.0	-76.79	345.17	9.50	-67.29
CCC[NH+]1CCC(N(C)C(=O)C2=CC=CC(OCC(=O)[O-])=C2)CC1	REAL300004588023	0	50	0.0	-81.77	376.22	9.77	-72.00
CCC[NH+]1CCC(N(C)C(=O)C2=CC=CC(C(=O)[O-])=C2)CC1	REAL300004588024	0	46	0.0	-86.89	344.28	9.46	-77.43
CCC[NH+]1CCC(N(C)C(=O)C2=CC=C(C(=O)[O-])S2)CC1	REAL300004588025	0	43	0.0	-74.43	337.65	8.54	-65.89
CCC[NH+]1CCC(N(C)C(=O)C2=CC=CC(C(=O)[O-])=N2)CC1	REAL300004588026	0	45	0.0	-64.76	343.57	8.76	-56.00
CCC[NH+]1CCC(N(C)C(=O)C2=CC=C(OCC(=O)[O-])C(OCC)=C2)CC1	REAL300004588027	0	57	0.0	-81.32	428.40	10.44	-70.88
CCC[NH+]1CCC(N(C)C(=O)CCC2=CC=C(C(=O)[O-])C=C2)CC1	REAL300004588028	0	52	0.0	-79.27	394.32	11.36	-67.91
CCC[NH+]1CCC(N(C)C(=O)C2=CC=NC(C(=O)[O-])=C2)CC1	REAL300004588029	0	45	0.0	-86.49	342.08	7.73	-78.76
CCC[NH+]1CCC(N(C)C(=O)C=CC2=CC=C(C(=O)[O-])C=C2)CC1	REAL300004588030	0	50	0.0	-79.25	381.95	11.06	-68.19
CCC[NH+]1CCC(N(C)C(=O)CNS(=O)(=O)C2=CC=C(C(=O)[O-])C=C2)CC1	REAL300004588031	0	54	0.0	-77.28	426.97	6.22	-71.06
CCC[NH+]1CCC(N(C)C(=O)C2=CC(C(=O)[O-])=CC([N+](=O)[O-])=C2)CC1	REAL300004588032	0	48	0.0	-76.28	373.32	10.15	-66.13
CCC[NH+]1CCC(N(C)C(=O)C2=CC(C(=O)[O-])=CC([N+](=O)[O-])=C2)CC1	REAL300004588033	0	48	0.0	-76.28	373.32	10.15	-66.13
CCC[NH+]1CCC(N(C)C(=O)C2=CC=C(N3N=CC(C(=O)[O-])=C3C)C=C2)CC1	REAL300004588034	0	56	0.0	-81.97	419.69	11.06	-70.91
CCC[NH+]1CCC(N(C)C(=O)CCC2=CC=CC=C2C(=O)[O-])CC1	REAL300004588035	0	52	0.0	-73.20	385.70	11.10	-62.10
CCC[NH+]1CCC(N(C)C(=O)C2=CC(C)=C(OCC(=O)[O-])C(C)=C2)CC1	REAL300004588036	0	56	0.0	-78.38	420.69	11.31	-67.07
CCC[NH+]1CCC(N(C)C(=O)CC2=CC=CC(C(=O)[O-])=C2)CC1	REAL300004588037	0	49	0.0	-83.52	372.92	10.54	-72.98
CCC[NH+]1CCC(N(C)C(=O)C2CCCC(C(=O)[O-])C2)CC1	REAL300004588038	0	52	0.0	-88.54	370.34	9.83	-78.71
CCC[NH+]1CCC(N(C)C(=O)C2=CC=C(C(=O)[O-])N=C2)CC1	REAL300004588039	0	45	0.0	-79.95	342.38	7.74	-72.21
CCC[NH+]1CCC(N(C)C(=O)C2=CC=C(C(=O)[O-])C=N2)CC1	REAL300004588040	0	45	0.0	-68.02	342.85	8.77	-59.25
CCC[NH+]1CCC(N(C)C(=O)C2=CC=C(C(=O)[O-])C=C2F)CC1	REAL300004588041	0	46	0.0	-76.33	350.26	9.55	-66.78
CCC[NH+]1CCC(N(C)C(=O)C2=CN=C(C(=O)[O-])C=N2)CC1	REAL300004588042	0	44	0.0	-70.88	338.70	6.88	-64.00
CCC[NH+]1CCC(N(C)C(=O)[C@H]2CC[C@H](C(=O)[O-])CC2)CC1	REAL300004588043	0	52	0.0	-74.78	368.59	9.80	-64.98
CCC[NH+]1CCC(N(C)C(=O)C2CCC(C(=O)[O-])CC2)CC1	REAL300004588044	0	52	0.0	-88.14	361.65	9.61	-78.53
CCC[NH+]1CCC(N(C)C(=O)CC2=CC=C(C(=O)[O-])C=C2)CC1	REAL300004588045	0	49	0.0	-84.99	372.94	10.55	-74.44
CCC[NH+]1CCC(N(C)C(=O)CN2C=C(C(=O)[O-])N=N2)CC1	REAL300004588046	0	45	0.0	-86.81	350.08	6.49	-80.32
CCC[NH+]1CCC(N(C)C(=O)C2=CC=C(C(=O)[O-])C(C)=N2)CC1	REAL300004588047	0	48	0.0	-68.42	359.44	9.24	-59.18
CCC[NH+]1CCC(N(C)C(=O)C2=CC(Br)=CC(C(=O)[O-])=C2)CC1	REAL300004588048	0	46	0.0	-77.21	368.01	10.12	-67.09
CCC[NH+]1CCC(N(C)C(=O)C2=CC=C(C(=O)[O-])C=C2)CC1	REAL300004588049	0	46	0.0	-76.79	345.17	9.50	-67.29
CCC[NH+]1CCC(N(C)C(=O)C2=CC=CC(CC(=O)[O-])=C2)CC1	REAL300004588050	0	49	0.0	-80.25	368.47	10.26	-69.99
CCC[NH+]1CCC(N(C)C(=O)C2=C(CC(=O)[O-])OC=C2)CC1	REAL300004588051	0	46	0.0	-80.52	350.00	8.53	-71.99
CCC[NH+]1CCC(N(C)C(=O)C2=C(CC(=O)[O-])OC=C2C)CC1	REAL300004588052	0	49	0.0	-77.56	377.92	9.38	-68.18
CCC[NH+]1CCC(N(C)C(=O)C2=CC(C(=O)[O-])=CC=N2)CC1	REAL300004588053	0	45	0.0	-75.53	343.03	8.80	-66.73
CCC[NH+]1CCC(N(C)C(=O)CC2CCC(C(=O)[O-])CC2)CC1	REAL300004588054	0	55	0.0	-79.76	393.52	10.84	-68.92
CCC[NH+]1CCC(N(C)C(=O)C2=CC=NC3=C(C(=O)[O-])C=NN32)CC1	REAL300004588055	0	48	0.0	-90.70	376.69	8.54	-82.16
CCC[NH+]1CCC(N(C)C(=O)C2=C(CC(=O)[O-])C3=CC=CC=C3N2)CC1	REAL300004588056	0	53	0.0	-78.84	403.89	10.18	-68.66
CCC[NH+]1CCC(N(C)C(=O)CC2CCCC3=CC=C(C(=O)[O-])C=C32)CC1	REAL300004588057	0	59	0.0	-74.69	427.25	12.77	-61.92
CCC[NH+]1CCC(N(C)C(=O)C2=C(C)OC(C(=O)[O-])=C2)CC1	REAL300004588058	0	46	0.0	-71.75	350.32	8.75	-63.00
CCC[NH+]1CCC(N(C)C(=O)C2=CC(C)=C(C(=O)[O-])O2)CC1	REAL300004588059	0	46	0.0	-67.12	350.41	8.90	-58.22
CCC[NH+]1CCC(N(C)C(=O)CN2C=C(C(=O)[O-])C=N2)CC1	REAL300004588060	0	46	0.0	-83.22	355.00	7.97	-75.25
CCC[NH+]1CCC(N(C)C(=O)C2=CC=C(C=CC(=O)[O-])O2)CC1	REAL300004588061	0	47	0.0	-69.43	365.61	9.53	-59.90
CCC[NH+]1CCC(N(C)C(=O)C2=CC=C(OCC(=O)[O-])C=C2)CC1	REAL300004588062	0	50	0.0	-76.52	375.70	9.78	-66.74
CCC[NH+]1CCC(N(C)C(=O)CCSCC(=O)[O-])CC1	REAL300004588063	0	46	0.0	-72.68	358.55	9.09	-63.59
CCC[NH+]1CCC(N(C)C(=O)C2=CC=C(C(=O)[O-])C=N2)CC1	REAL300004588064	0	45	0.0	-68.02	342.85	8.77	-59.25
CCC[NH+]1CCC(N(C)C(=O)C2=CC(C(=O)[O-])=NN2C)CC1	REAL300004588065	0	46	0.0	-76.12	345.60	7.21	-68.91
CCC[NH+]1CCC(N(C)C(=O)[C@H]2C[C@@H](C)[C@H](C(=O)[O-])O2)CC1	REAL300004588066	0	50	0.0	-81.86	367.50	9.26	-72.60
CCC[NH+]1CCC(N(C)C(=O)C2=CC=C(CC(=O)[O-])C=C2)CC1	REAL300004588067	0	49	0.0	-73.45	366.88	10.27	-63.18
CCC[NH+]1CCC(N(C)C(=O)C2=CC=C(C=CC(=O)[O-])C=C2)CC1	REAL300004588068	0	50	0.0	-78.12	376.78	10.79	-67.33
CCC[NH+]1CCC(N(C)C(=O)C=CC2=CC(C(=O)[O-])=CO2)CC1	REAL300004588069	0	47	0.0	-76.17	366.48	9.30	-66.87
CCC[NH+]1CCC(N(C)C(=O)COCC2=C(C(=O)[O-])N=CO2)CC1	REAL300004588070	0	49	0.0	-85.18	381.02	5.63	-79.55
CCC[NH+]1CCC(N(C)C(=O)C=CC2=CC=C(C(=O)[O-])O2)CC1	REAL300004588071	0	47	0.0	-72.77	368.05	9.66	-63.11
CCC[NH+]1CCC(N(C)C(=O)C2=CC=C(C)C(C(=O)[O-])=C2)CC1	REAL300004588072	0	49	0.0	-85.25	360.45	10.00	-75.25
CCC[NH+]1CCC(N(C)C(=O)C2=CN=CC(C(=O)[O-])=C2)CC1	REAL300004588073	0	45	0.0	-65.86	341.30	7.73	-58.13
CCC[NH+]1CCC(N(C)C(=O)C2=CC(C(=O)[O-])=CN=C2C)CC1	REAL300004588074	0	48	0.0	-67.64	361.33	8.30	-59.34
CCC[NH+]1CCC(N(C)C(=O)CN2C=CC(C(=O)[O-])=N2)CC1	REAL300004588075	0	46	0.0	-93.40	354.76	8.02	-85.38
CCC[NH+]1CCC(N(C)C(=O)CCCN2C=CC(C(=O)[O-])=N2)CC1	REAL300004588076	0	52	0.0	-92.93	397.94	9.41	-83.52
CCC[NH+]1CCC(N(C)C(=O)[C@H]2CC[C@@H](CCC(=O)[O-])O2)CC1	REAL300004588077	0	53	0.0	-83.16	388.70	9.64	-73.52
CCC[NH+]1CCC(N(C)C(=O)CC[C@@H]2C[C@H](C(=O)[O-])CO2)CC1	REAL300004588078	0	53	0.0	-74.24	390.11	8.64	-65.60
CCC[NH+]1CCC(N(C)C(=O)C2=C(C)C=C(C(=O)[O-])O2)CC1	REAL300004588079	0	46	0.0	-67.35	349.79	8.99	-58.36
CCC[NH+]1CCC(N(C)C(=O)[C@@H]2C3C=CC(CC3)[C@@H]2C(=O)[O-])CC1	REAL300004588080	0	54	0.0	-70.89	371.93	11.32	-59.57
CCC[NH+]1CCC(N(C)C(=O)[C@H]2CCCC[C@H]2C(=O)[O-])CC1	REAL300004588081	0	52	0.0	-76.86	357.17	10.34	-66.52
CCC[NH+]1CCC(N(C)C(=O)C2=C(CC(=O)[O-])C3=CC=CC=C3N2)CC1	REAL300004588083	0	53	0.0	-78.84	403.89	10.18	-68.66
CCC[NH+]1CCC(N(C)C(=O)CN2C=C(C(=O)[O-])C3=CC=CC=C32)CC1	REAL300004588084	0	53	0.0	-93.75	406.71	11.99	-81.76
CCC[NH+]1CCC(N(C)C(=O)C2CC3(CC3C(=O)[O-])C2)CC1	REAL300004588085	0	50	0.0	-76.42	367.78	10.13	-66.29
CCC[NH+]1CCC(N(C)C(=O)[C@H]2C[C@]2(C(=O)[O-])C(C)C)CC1	REAL300004588086	0	52	0.0	-80.74	378.35	10.74	-70.00
CCC[NH+]1CCC(N(C)C(=O)C2=CC(C(=O)[O-])=CC=C2C)CC1	REAL300004588087	0	49	0.0	-70.28	365.60	10.10	-60.18
CCC[NH+]1CCC(N(C)C(=O)C2=CN=CC(C(=O)[O-])=C2C)CC1	REAL300004588088	0	48	0.0	-74.06	355.71	8.16	-65.90
CCC[NH+]1CCC(N(C)C(=O)C2=CC=C(C(=O)[O-])C=C2C)CC1	REAL300004588089	0	49	0.0	-76.39	366.13	10.14	-66.25
CCC[NH+]1CCC(N(C)C(=O)C2=CC=C(C(=O)[O-])C=C2Cl)CC1	REAL300004588090	0	46	0.0	-75.03	358.51	9.97	-65.06
CCC[NH+]1CCC(N(C)C(=O)C2CC3(CC(C(=O)[O-])C3)C2)CC1	REAL300004588091	0	53	0.0	-77.23	388.26	10.69	-66.54
CCC[NH+]1CCC(N(C)C(=O)C2=CC(OC)=CC(C(=O)[O-])=N2)CC1	REAL300004588092	0	49	0.0	-62.99	373.30	8.08	-54.91
CCC[NH+]1CCC(N(C)C(=O)C2=CC=C(C(=O)[O-])N2C)CC1	REAL300004588093	0	47	0.0	-78.53	345.64	8.76	-69.77
CCC[NH+]1CCC(N(C)C(=O)C2=CC=C(CCC(=O)[O-])C=C2)CC1	REAL300004588094	0	52	0.0	-75.65	388.28	11.08	-64.57
CCC[NH+]1CCC(N(C)C(=O)C2CC3(C2)C(C(=O)[O-])C3(F)F)CC1	REAL300004588095	0	50	0.0	-78.19	376.62	10.98	-67.21
CCC[NH+]1CCC(N(C)C(=O)C2=CSC(C(=O)[O-])=N2)CC1	REAL300004588096	0	42	0.0	-62.84	335.18	7.61	-55.23
CCC[NH+]1CCC(N(C)C(=O)C2=C(C)SC(C(=O)[O-])=C2)CC1	REAL300004588097	0	46	0.0	-69.53	357.72	9.37	-60.16
CCC[NH+]1CCC(N(C)C(=O)C2=CC3=C(SC(C(=O)[O-])=C3)S2)CC1	REAL300004588098	0	46	0.0	-82.10	373.17	9.95	-72.15
CCC[NH+]1CCC(N(C)C(=O)C2=CC(OC)=CC(C(=O)[O-])=C2Cl)CC1	REAL300004588099	0	50	0.0	-76.53	387.42	9.16	-67.37
CCC[NH+]1CCC(N(C)C(=O)C2=CC3=C(C(=O)[O-])C=CC=C3S2)CC1	REAL300004588100	0	49	0.0	-89.45	378.52	10.64	-78.81
CCC[NH+]1CCC(N(C)C(=O)CCC2=CC=CN=C2C(=O)[O-])CC1	REAL300004588101	0	51	0.0	-77.62	381.84	9.32	-68.30
CCC[NH+]1CCC(N(C)C(=O)/C=C/C2=CC=C(C(=O)[O-])C=C2)CC1	REAL300004588102	0	50	0.0	-79.30	381.95	11.06	-68.24
CCC[NH+]1CCC(N(C)C(=O)C2=CC3=C(N2)C(C(=O)[O-])=CS3)CC1	REAL300004588103	0	47	0.0	-69.01	369.51	9.18	-59.83
CCC[NH+]1CCC(N(C)C(=O)C2=CC3=C(C=C(C(=O)[O-])S3)N2)CC1	REAL300004588104	0	47	0.0	-78.67	369.15	9.27	-69.40
CCC[NH+]1CCC(N(C)C(=O)C2=CC3=C(N2)C(C(=O)[O-])=CO3)CC1	REAL300004588105	0	47	0.0	-70.59	360.28	8.30	-62.29
CCC[NH+]1CCC(N(C)C(=O)C2=CC=CC(C(=O)[O-])=C2C)CC1	REAL300004588106	0	49	0.0	-80.48	360.39	10.03	-70.45
CCC[NH+]1CCC(N(C)C(=O)C=CC2=CC=C(C(=O)[O-])N=C2)CC1	REAL300004588107	0	49	0.0	-80.62	377.74	9.28	-71.34
CCC[NH+]1CCC(N(C)C(=O)C2=CC(C(=O)[O-])=CS2)CC1	REAL300004588108	0	43	0.0	-86.38	336.58	8.39	-77.99
CCC[NH+]1CCC(N(C)C(=O)[C@@H]2[C@H]3CC[C@H](O3)[C@@H]2C(=O)[O-])CC1	REAL300004588109	0	51	0.0	-71.37	366.29	8.33	-63.04
CCC[NH+]1CCC(N(C)C(=O)C2=CC=CC3=C(C(=O)[O-])C=CC=C23)CC1	REAL300004588110	0	52	0.0	-80.56	385.81	11.58	-68.98
CCC[NH+]1CCC(N(C)C(=O)[C@@]2(C(C)C)C[C@H]2C(=O)[O-])CC1	REAL300004588111	0	52	0.0	-62.86	368.78	9.57	-53.29
CCC[NH+]1CCC(N(C)C(=O)CC2=CC=C(C(=O)[O-])C=C2C)CC1	REAL300004588112	0	52	0.0	-86.36	390.07	11.05	-75.31
CCC[NH+]1CCC(N(C)C(=O)CC2=CC(C(=O)[O-])=CS2)CC1	REAL300004588113	0	46	0.0	-82.21	364.91	9.71	-72.50
CCC[NH+]1CCC(N(C)C(=O)CC2=CC=C(C(=O)[O-])C(F)=C2)CC1	REAL300004588114	0	49	0.0	-87.78	377.47	10.59	-77.19
CCC[NH+]1CCC(N(C)C(=O)C2=C3CCCCC3=C(C(=O)[O-])S2)CC1	REAL300004588115	0	53	0.0	-75.11	392.24	10.91	-64.20
O=C([O-])C1CCC[N@H+](CC(=O)NCC2=CC=CC=C2N2C=CN=C2)C1	REAL300004588192	0	47	0.0	-51.75	367.72	10.58	-41.17
O=C([O-])C1CCC[N@@H+](CC(=O)NCC2=CC=CC=C2N2C=CN=C2)C1	REAL300004588192	1	47	0.0	-54.29	361.57	10.56	-43.73
O=C([O-])C1CCC[N@H+](CC(=O)NCC2=CC=CC=C2N2CCCC2)C1	REAL300004588319	0	52	0.0	-48.51	382.80	8.90	-39.61
O=C([O-])C1CCC[N@@H+](CC(=O)NCC2=CC=CC=C2N2CCCC2)C1	REAL300004588319	1	52	0.0	-47.79	382.95	8.88	-38.91
C[NH+](C)CCN(CC1=CC=C(F)C=C1)C(=O)C1=CC=C(C(=O)[O-])C=C1	REAL300004588371	0	46	0.0	-77.56	365.31	10.79	-66.77
C[NH+](C)CCN(CC1=CC=C(F)C=C1)C(=O)C1=CC=CC(OCC(=O)[O-])=C1	REAL300004588372	0	50	0.0	-97.48	404.79	11.42	-86.06
C[NH+](C)CCN(CC1=CC=C(F)C=C1)C(=O)C1=CC=CC(C(=O)[O-])=C1	REAL300004588373	0	46	0.0	-102.37	368.82	10.96	-91.41
C[NH+](C)CCN(CC1=CC=C(F)C=C1)C(=O)C1=CC=C(C(=O)[O-])S1	REAL300004588374	0	43	0.0	-71.68	350.34	9.42	-62.26
C[NH+](C)CCN(CC1=CC=C(F)C=C1)C(=O)C1=CC=CC(C(=O)[O-])=N1	REAL300004588375	0	45	0.0	-39.57	366.14	10.68	-28.89
C[NH+](C)CCN(CC1=CC=C(F)C=C1)C(=O)CCC1=CC=C(C(=O)[O-])C=C1	REAL300004588376	0	52	0.0	-86.41	422.55	13.07	-73.34
C[NH+](C)CCN(CC1=CC=C(F)C=C1)C(=O)C1=CC=NC(C(=O)[O-])=C1	REAL300004588377	0	45	0.0	-103.05	365.01	9.26	-93.79
C[NH+](C)CCN(CC1=CC=C(F)C=C1)C(=O)C=CC1=CC=C(C(=O)[O-])C=C1	REAL300004588378	0	50	0.0	-89.22	412.00	12.84	-76.38
C[NH+](C)CCN(CC1=CC=C(F)C=C1)C(=O)C1=CC(C(=O)[O-])=CC([N+](=O)[O-])=C1	REAL300004588379	0	48	0.0	-53.95	393.95	11.76	-42.19
C[NH+](C)CCN(CC1=CC=C(F)C=C1)C(=O)C1=CC(C(=O)[O-])=CC([N+](=O)[O-])=C1	REAL300004588380	0	48	0.0	-53.95	393.95	11.76	-42.19
C[NH+](C)CCN(CC1=CC=C(F)C=C1)C(=O)C1=CC=C(C(=O)[O-])O1	REAL300004588381	0	43	0.0	-51.33	350.35	9.76	-41.57
C[NH+](C)CCN(CC1=CC=C(F)C=C1)C(=O)CCC1=CC=CC=C1C(=O)[O-]	REAL300004588382	0	52	0.0	-68.27	413.99	12.80	-55.47
C[NH+](C)CCN(CC1=CC=C(F)C=C1)C(=O)CC1=CC=CC(C(=O)[O-])=C1	REAL300004588383	0	49	0.0	-96.69	395.43	12.03	-84.66
C[NH+](C)CCN(CC1=CC=C(F)C=C1)C(=O)C1CCCC(C(=O)[O-])C1	REAL300004588384	0	52	0.0	-94.44	399.40	11.57	-82.87
C[NH+](C)CCN(CC1=CC=C(F)C=C1)C(=O)C1=CC=C(C(=O)[O-])N=C1	REAL300004588385	0	45	0.0	-86.10	369.44	9.36	-76.74
C[NH+](C)CCN(CC1=CC=C(F)C=C1)C(=O)C1=CC=C(C(=O)[O-])C=N1	REAL300004588386	0	45	0.0	-64.65	369.88	10.76	-53.89
C[NH+](C)CCN(CC1=CC=C(F)C=C1)C(=O)CC(C)(C)CC(=O)[O-]	REAL300004588387	0	51	0.0	-83.98	380.01	10.82	-73.16
C[NH+](C)CCN(CC1=CC=C(F)C=C1)C(=O)C1=CC=C(C(=O)[O-])C=C1F	REAL300004588388	0	46	0.0	-84.92	373.91	11.02	-73.90
C[NH+](C)CCN(CC1=CC=C(F)C=C1)C(=O)C1=CN=C(C(=O)[O-])C=N1	REAL300004588389	0	44	0.0	-69.44	365.50	8.89	-60.55
C[NH+](C)CCN(CC1=CC=C(F)C=C1)C(=O)[C@H]1CC[C@H](C(=O)[O-])CC1	REAL300004588390	0	52	0.0	-79.99	394.24	11.38	-68.61
C[NH+](C)CCN(CC1=CC=C(F)C=C1)C(=O)C1CCC(C(=O)[O-])CC1	REAL300004588391	0	52	0.0	-96.26	385.64	11.20	-85.06
C[NH+](C)CCN(CC1=CC=C(F)C=C1)C(=O)CC1=CC=C(C(=O)[O-])C=C1	REAL300004588392	0	49	0.0	-102.33	401.15	12.26	-90.07
C[NH+](C)CCN(CC1=CC=C(F)C=C1)C(=O)CN1C=C(C(=O)[O-])N=N1	REAL300004588393	0	45	0.0	-103.97	378.30	8.20	-95.77
CC1=NC(C(=O)N(CC[NH+](C)C)CC2=CC=C(F)C=C2)=CC=C1C(=O)[O-]	REAL300004588394	0	48	0.0	-72.69	379.46	11.21	-61.48
C[NH+](C)CCN(CC1=CC=C(F)C=C1)C(=O)C1=CC=C(C(=O)[O-])C=C1	REAL300004588395	0	46	0.0	-77.56	365.31	10.79	-66.77
C[NH+](C)CCN(CC1=CC=C(F)C=C1)C(=O)[C@H]1CC[C@@H](C(=O)[O-])C1	REAL300004588396	0	49	0.0	-93.98	384.36	11.08	-82.90
C[NH+](C)CCN(CC1=CC=C(F)C=C1)C(=O)C1=CC=CC(CC(=O)[O-])=C1	REAL300004588397	0	49	0.0	-94.30	391.20	11.80	-82.50
C[NH+](C)CCN(CC1=CC=C(F)C=C1)C(=O)C1=C(CC(=O)[O-])OC=C1	REAL300004588398	0	46	0.0	-93.31	370.15	10.00	-83.31
CC1=COC(CC(=O)[O-])=C1C(=O)N(CC[NH+](C)C)CC1=CC=C(F)C=C1	REAL300004588399	0	49	0.0	-90.50	401.65	10.93	-79.57
C[NH+](C)CCN(CC1=CC=C(F)C=C1)C(=O)C1=CC(C(=O)[O-])=CC=N1	REAL300004588400	0	45	0.0	-85.04	370.08	10.78	-74.26
C[NH+](C)CCN(CC1=CC=C(F)C=C1)C(=O)CC1CCC(C(=O)[O-])CC1	REAL300004588401	0	55	0.0	-96.07	421.32	12.51	-83.56
C[NH+](C)CCN(CC1=CC=C(F)C=C1)C(=O)CC(C)(C)CC(=O)[O-]	REAL300004588402	0	51	0.0	-83.98	380.01	10.82	-73.16
C[NH+](C)CCN(CC1=CC=C(F)C=C1)C(=O)CCCC(=O)[O-]	REAL300004588403	0	45	0.0	-88.04	357.66	9.99	-78.05
CC(CC(=O)[O-])CC(=O)N(CC[NH+](C)C)CC1=CC=C(F)C=C1	REAL300004588404	0	48	0.0	-86.74	370.27	10.44	-76.30
C[NH+](C)CCN(CC1=CC=C(F)C=C1)C(=O)C1=CC=NC2=C(C(=O)[O-])C=NN21	REAL300004588405	0	48	0.0	-81.71	388.62	11.23	-70.48
C[NH+](C)CCN(CC1=CC=C(F)C=C1)C(=O)C1=C(CC(=O)[O-])C2=CC=CC=C2N1	REAL300004588406	0	53	0.0	-66.13	430.81	11.91	-54.22
C[NH+](C)CCN(CC1=CC=C(F)C=C1)C(=O)C1=NOC(C(=O)[O-])=C1	REAL300004588407	0	42	0.0	-66.14	349.17	9.65	-56.49
CC1=C(C(=O)N(CC[NH+](C)C)CC2=CC=C(F)C=C2)C=C(C(=O)[O-])O1	REAL300004588408	0	46	0.0	-61.95	361.73	9.99	-51.96
CC1=C(C(=O)[O-])OC(C(=O)N(CC[NH+](C)C)CC2=CC=C(F)C=C2)=C1	REAL300004588409	0	46	0.0	-50.62	368.25	10.33	-40.29
C[NH+](C)CCN(CC1=CC=C(F)C=C1)C(=O)CN1C=C(C(=O)[O-])C=N1	REAL300004588410	0	46	0.0	-98.09	383.17	9.67	-88.42
C[NH+](C)CCN(CC1=CC=C(F)C=C1)C(=O)C1=CC=C(C=CC(=O)[O-])O1	REAL300004588411	0	47	0.0	-75.77	388.19	11.16	-64.61
C[NH+](C)CCN(CC1=CC=C(F)C=C1)C(=O)C1=CC=C(OCC(=O)[O-])C=C1	REAL300004588412	0	50	0.0	-80.77	396.30	11.09	-69.68
C[NH+](C)CCN(CC1=CC=C(F)C=C1)C(=O)CCSCC(=O)[O-]	REAL300004588413	0	46	0.0	-79.05	380.69	10.58	-68.47
C[NH+](C)CCN(CC1=CC=C(F)C=C1)C(=O)C1=CC=C(C(=O)[O-])C=N1	REAL300004588414	0	45	0.0	-64.65	369.88	10.76	-53.89
C[NH+](C)CCN(CC1=CC=C(F)C=C1)C(=O)COCC(=O)[O-]	REAL300004588415	0	43	0.0	-90.54	349.79	9.24	-81.30
CN1N=C(C(=O)[O-])C=C1C(=O)N(CC[NH+](C)C)CC1=CC=C(F)C=C1	REAL300004588416	0	46	0.0	-97.91	378.08	8.92	-88.99
C[C@@H]1C[C@H](C(=O)N(CC[NH+](C)C)CC2=CC=C(F)C=C2)O[C@H]1C(=O)[O-]	REAL300004588417	0	50	0.0	-87.13	389.71	10.70	-76.43
C[NH+](C)CCN(CC1=CC=C(F)C=C1)C(=O)C1=CC=C(CC(=O)[O-])C=C1	REAL300004588418	0	49	0.0	-71.16	387.47	11.57	-59.59
C[NH+](C)CCN(CC1=CC=C(F)C=C1)C(=O)C1=CC=C(C=CC(=O)[O-])C=C1	REAL300004588419	0	50	0.0	-83.69	392.34	11.95	-71.74
C[NH+](C)CCN(CC1=CC=C(F)C=C1)C(=O)C=CC1=CC(C(=O)[O-])=CO1	REAL300004588420	0	47	0.0	-85.15	396.51	11.07	-74.08
C[NH+](C)CCN(CC1=CC=C(F)C=C1)C(=O)COCC1=C(C(=O)[O-])N=CO1	REAL300004588421	0	49	0.0	-91.52	409.25	7.33	-84.19
C[NH+](C)CCN(CC1=CC=C(F)C=C1)C(=O)C=CC1=CC=C(C(=O)[O-])O1	REAL300004588422	0	47	0.0	-69.63	398.09	11.43	-58.20
C[NH+](C)CCN(CC1=CC=C(F)C=C1)C(=O)[C@H]1CC[C@@H](C(=O)[O-])C1	REAL300004588423	0	49	0.0	-93.98	384.36	11.08	-82.90
CC1=CC=C(C(=O)N(CC[NH+](C)C)CC2=CC=C(F)C=C2)C=C1C(=O)[O-]	REAL300004588424	0	49	0.0	-103.03	385.27	11.50	-91.53
C[NH+](C)CCN(CC1=CC=C(F)C=C1)C(=O)C1=CN=CC(C(=O)[O-])=C1	REAL300004588425	0	45	0.0	-89.42	364.10	9.12	-80.30
CC1=NC=C(C(=O)[O-])C=C1C(=O)N(CC[NH+](C)C)CC1=CC=C(F)C=C1	REAL300004588426	0	48	0.0	-64.21	392.01	10.10	-54.11
C[NH+](C)CCN(CC1=CC=C(F)C=C1)C(=O)CN1C=CC(C(=O)[O-])=N1	REAL300004588427	0	46	0.0	-109.01	382.50	9.71	-99.30
C[NH+](C)CCN(CC1=CC=C(F)C=C1)C(=O)CCCN1C=CC(C(=O)[O-])=N1	REAL300004588428	0	52	0.0	-113.89	426.16	11.12	-102.77
C[NH+](C)CCN(CC1=CC=C(F)C=C1)C(=O)[C@H]1CC[C@H]1C(=O)[O-]	REAL300004588429	0	46	0.0	-87.79	357.88	10.30	-77.49
C[NH+](C)CCN(CC1=CC=C(F)C=C1)C(=O)[C@H]1CC[C@@H](CCC(=O)[O-])O1	REAL300004588430	0	53	0.0	-98.88	417.41	11.35	-87.53
C[NH+](C)CCN(CC1=CC=C(F)C=C1)C(=O)CC[C@@H]1C[C@H](C(=O)[O-])CO1	REAL300004588431	0	53	0.0	-88.45	419.14	10.38	-78.07
C[NH+](C)CCN(CC1=CC=C(F)C=C1)C(=O)[C@H]1CC[C@H]1C(=O)[O-]	REAL300004588432	0	46	0.0	-87.79	357.88	10.30	-77.49
C[NH+](C)CCN(CC1=CC=C(F)C=C1)C(=O)[C@H]1C[C@H]1C(=O)[O-]	REAL300004588433	0	43	0.0	-94.24	343.62	10.38	-83.86
CC1=C(C(=O)N(CC[NH+](C)C)CC2=CC=C(F)C=C2)OC(C(=O)[O-])=C1	REAL300004588434	0	46	0.0	-50.87	366.79	10.39	-40.48
C[NH+](C)CCN(CC1=CC=C(F)C=C1)C(=O)[C@@H]1C2C=CC(CC2)[C@@H]1C(=O)[O-]	REAL300004588435	0	54	0.0	-75.89	401.34	12.61	-63.28
CCC(C(=O)[O-])C(=O)N(CC[NH+](C)C)CC1=CC=C(F)C=C1	REAL300004588436	0	45	0.0	-73.85	357.79	9.68	-64.17
CC(C)C(C(=O)[O-])C(=O)N(CC[NH+](C)C)CC1=CC=C(F)C=C1	REAL300004588437	0	48	0.0	-79.06	368.22	10.12	-68.94
C[NH+](C)CCN(CC1=CC=C(F)C=C1)C(=O)[C@H]1CCCC[C@H]1C(=O)[O-]	REAL300004588438	0	52	0.0	-79.07	389.36	11.51	-67.56
C[NH+](C)CCN(CC1=CC=C(F)C=C1)C(=O)[C@@H]1C[C@H]1C(=O)[O-]	REAL300004588440	0	43	0.0	-73.52	353.04	10.09	-63.43
C[NH+](C)CCN(CC1=CC=C(F)C=C1)C(=O)C1=C(CC(=O)[O-])C2=CC=CC=C2N1	REAL300004588441	0	53	0.0	-66.13	430.81	11.91	-54.22
C[NH+](C)CCN(CC1=CC=C(F)C=C1)C(=O)CN1C=C(C(=O)[O-])C2=CC=CC=C21	REAL300004588442	0	53	0.0	-113.95	434.49	13.67	-100.28
C[NH+](C)CCN(CC1=CC=C(F)C=C1)C(=O)C1CC2(CC2C(=O)[O-])C1	REAL300004588443	0	50	0.0	-100.60	391.34	12.64	-87.96
C[NH+](C)CCN(CC1=CC=C(F)C=C1)C(=O)[C@H]1C[C@@H](C(=O)[O-])C1	REAL300004588444	0	46	0.0	-85.14	364.28	10.43	-74.71
CC(C)[C@@]1(C(=O)[O-])C[C@@H]1C(=O)N(CC[NH+](C)C)CC1=CC=C(F)C=C1	REAL300004588445	0	52	0.0	-100.56	407.56	12.62	-87.94
CC1=CC=C(C(=O)[O-])C=C1C(=O)N(CC[NH+](C)C)CC1=CC=C(F)C=C1	REAL300004588446	0	49	0.0	-69.08	396.86	11.99	-57.09
C[NH+](C)CCN(CC1=CC=C(F)C=C1)C(=O)C1CC(C)(C(=O)[O-])C1	REAL300004588447	0	49	0.0	-67.88	378.29	10.72	-57.16
C[NH+](C)CCN(CC1=CC=C(F)C=C1)C(=O)C1=CC(C(=O)[O-])=NN1	REAL300004588448	0	43	0.0	-87.77	350.18	8.28	-79.49
CC1=C(C(=O)[O-])C=NC=C1C(=O)N(CC[NH+](C)C)CC1=CC=C(F)C=C1	REAL300004588449	0	48	0.0	-72.93	385.86	9.98	-62.95
CCCC(C(=O)[O-])C(=O)N(CC[NH+](C)C)CC1=CC=C(F)C=C1	REAL300004588450	0	48	0.0	-59.59	372.49	10.42	-49.17
CC1=CC(C(=O)[O-])=CC=C1C(=O)N(CC[NH+](C)C)CC1=CC=C(F)C=C1	REAL300004588451	0	49	0.0	-74.18	396.45	11.96	-62.22
C[NH+](C)CCN(CC1=CC=C(F)C=C1)C(=O)C1=CC=C(C(=O)[O-])C=C1Cl	REAL300004588452	0	46	0.0	-82.76	382.20	11.46	-71.30
C[NH+](C)CCN(CC1=CC=C(F)C=C1)C(=O)C1CC2(CC(C(=O)[O-])C2)C1	REAL300004588453	0	53	0.0	-89.25	415.98	12.36	-76.89
COC1=CC(C(=O)[O-])=NC(C(=O)N(CC[NH+](C)C)CC2=CC=C(F)C=C2)=C1	REAL300004588454	0	49	0.0	-66.43	395.10	10.00	-56.43
CN1C(C(=O)[O-])=CC=C1C(=O)N(CC[NH+](C)C)CC1=CC=C(F)C=C1	REAL300004588455	0	47	0.0	-83.05	369.21	10.40	-72.65
C[NH+](C)CCN(CC1=CC=C(F)C=C1)C(=O)C1=CC=C(CCC(=O)[O-])C=C1	REAL300004588456	0	52	0.0	-78.22	398.09	12.05	-66.17
C[NH+](C)CCN(CC1=CC=C(F)C=C1)C(=O)CC1(CC(=O)[O-])CC1	REAL300004588457	0	49	0.0	-80.59	388.21	11.35	-69.24
C[NH+](C)CCN(CC1=CC=C(F)C=C1)C(=O)C1CC2(C1)C(C(=O)[O-])C2(F)F	REAL300004588458	0	50	0.0	-86.10	403.19	11.81	-74.29
C[NH+](C)CCN(CC1=CC=C(F)C=C1)C(=O)C1=CSC(C(=O)[O-])=N1	REAL300004588459	0	42	0.0	-41.17	359.65	9.64	-31.53
COC(C(=O)[O-])C(=O)N(CC[NH+](C)C)CC1=CC=C(F)C=C1	REAL300004588460	0	43	0.0	-56.96	344.17	8.73	-48.23
C[NH+](C)CCN(CC1=CC=C(F)C=C1)C(=O)[C@@]1(C)C[C@H]1C(=O)[O-]	REAL300004588461	0	46	0.0	-61.24	355.00	9.90	-51.34
CC1=C(C(=O)N(CC[NH+](C)C)CC2=CC=C(F)C=C2)C=C(C(=O)[O-])S1	REAL300004588462	0	46	0.0	-67.86	391.78	11.25	-56.61
C[NH+](C)CCN(CC1=CC=C(F)C=C1)C(=O)CCC1=CC=CN=C1C(=O)[O-]	REAL300004588463	0	51	0.0	-87.08	410.04	11.03	-76.05
C[NH+](C)CCN(CC1=CC=C(F)C=C1)C(=O)/C=C/C1=CC=C(C(=O)[O-])C=C1	REAL300004588464	0	50	0.0	-89.19	412.01	12.83	-76.36
C[NH+](C)CCN(CC1=CC=C(F)C=C1)C(=O)C1=CC2=C(N1)C(C(=O)[O-])=CS2	REAL300004588465	0	47	0.0	-78.28	392.96	11.01	-67.27
C[NH+](C)CCN(CC1=CC=C(F)C=C1)C(=O)C1=CC2=C(C=C(C(=O)[O-])S2)N1	REAL300004588466	0	47	0.0	-81.71	393.31	11.31	-70.40
C[NH+](C)CCN(CC1=CC=C(F)C=C1)C(=O)C1=CC2=C(N1)C(C(=O)[O-])=CO2	REAL300004588467	0	47	0.0	-59.84	378.37	10.04	-49.80
CC1=C(C(=O)[O-])C=CC=C1C(=O)N(CC[NH+](C)C)CC1=CC=C(F)C=C1	REAL300004588468	0	49	0.0	-79.92	391.48	11.88	-68.04
C[NH+](C)CCN(CC1=CC=C(F)C=C1)C(=O)C=CC1=CC=C(C(=O)[O-])N=C1	REAL300004588469	0	49	0.0	-87.96	407.78	11.05	-76.91
C[NH+](C)CCN(CC1=CC=C(F)C=C1)C(=O)C1=CC(C(=O)[O-])=CS1	REAL300004588470	0	43	0.0	-101.92	354.05	9.41	-92.51
C[NH+](C)CCN(CC1=CC=C(F)C=C1)C(=O)[C@@H]1[C@H]2CC[C@H](O2)[C@@H]1C(=O)[O-]	REAL300004588471	0	51	0.0	-83.51	385.80	10.21	-73.30
C[NH+](C)CCN(CC1=CC=C(F)C=C1)C(=O)C1=CC=CC2=C(C(=O)[O-])C=CC=C12	REAL300004588472	0	52	0.0	-80.24	416.97	13.37	-66.87
CC(C)[C@]1(C(=O)N(CC[NH+](C)C)CC2=CC=C(F)C=C2)C[C@H]1C(=O)[O-]	REAL300004588473	0	52	0.0	-65.07	393.96	11.06	-54.01
CC1=CC(C(=O)[O-])=CC=C1CC(=O)N(CC[NH+](C)C)CC1=CC=C(F)C=C1	REAL300004588474	0	52	0.0	-103.09	412.15	12.52	-90.57
C[NH+](C)CCN(CC1=CC=C(F)C=C1)C(=O)CC1=CC(C(=O)[O-])=CS1	REAL300004588475	0	46	0.0	-96.41	386.98	11.18	-85.23
C[NH+](C)CCN(CC1=CC=C(F)C=C1)C(=O)CC1=CC=C(C(=O)[O-])C(F)=C1	REAL300004588476	0	49	0.0	-105.15	405.69	12.29	-92.86
C[NH+](C)CCN(CC1=CC=C(F)C=C1)C(=O)[C@H]1[C@@H](C(=O)[O-])C1(C)C	REAL300004588477	0	49	0.0	-85.45	383.38	11.09	-74.36
CC[N@@H+]1CCCC1CN(CC1=CC=NC=C1)C(=O)C1=CC=C(C(=O)[O-])C=C1	REAL300004588478	0	52	0.0	-76.56	385.33	11.12	-65.44
CC[N@H+]1CCCC1CN(CC1=CC=NC=C1)C(=O)C1=CC=C(C(=O)[O-])C=C1	REAL300004588478	1	52	0.0	-78.05	390.61	11.25	-66.80
CC[N@@H+]1CCCC1CN(CC1=CC=NC=C1)C(=O)C1=CC=CC(OCC(=O)[O-])=C1	REAL300004588479	0	56	0.0	-70.16	435.50	11.65	-58.51
CC[N@H+]1CCCC1CN(CC1=CC=NC=C1)C(=O)C1=CC=CC(OCC(=O)[O-])=C1	REAL300004588479	1	56	0.0	-63.77	421.04	11.72	-52.05
CC[N@@H+]1CCCC1CN(CC1=CC=NC=C1)C(=O)C1=CC=CC(C(=O)[O-])=C1	REAL300004588480	0	52	0.0	-69.18	404.45	11.37	-57.81
CC[N@H+]1CCCC1CN(CC1=CC=NC=C1)C(=O)C1=CC=CC(C(=O)[O-])=C1	REAL300004588480	1	52	0.0	-63.05	390.09	11.44	-51.61
CC[N@@H+]1CCCC1CN(CC1=CC=NC=C1)C(=O)C1=CC=C(C(=O)[O-])S1	REAL300004588481	0	49	0.0	-66.09	383.86	9.59	-56.50
CC[N@H+]1CCCC1CN(CC1=CC=NC=C1)C(=O)C1=CC=C(C(=O)[O-])S1	REAL300004588481	1	49	0.0	-74.39	380.67	10.44	-63.95
CC[N@@H+]1CCCC1CN(CC1=CC=NC=C1)C(=O)C1=CC=CC(C(=O)[O-])=N1	REAL300004588482	0	51	0.0	-66.22	388.42	10.20	-56.02
CC[N@H+]1CCCC1CN(CC1=CC=NC=C1)C(=O)C1=CC=CC(C(=O)[O-])=N1	REAL300004588482	1	51	0.0	-52.18	383.14	10.21	-41.97
CC[N@@H+]1CCCC1CN(CC1=CC=NC=C1)C(=O)CCC1=CC=C(C(=O)[O-])C=C1	REAL300004588483	0	58	0.0	-79.04	445.61	13.11	-65.93
CC[N@H+]1CCCC1CN(CC1=CC=NC=C1)C(=O)CCC1=CC=C(C(=O)[O-])C=C1	REAL300004588483	1	58	0.0	-78.95	440.74	13.56	-65.39
CC[N@@H+]1CCCC1CN(CC1=CC=NC=C1)C(=O)C1=CC=NC(C(=O)[O-])=C1	REAL300004588484	0	51	0.0	-72.18	400.38	9.63	-62.55
CC[N@H+]1CCCC1CN(CC1=CC=NC=C1)C(=O)C1=CC=NC(C(=O)[O-])=C1	REAL300004588484	1	51	0.0	-94.83	384.12	8.95	-85.88
CC[N@@H+]1CCCC1CN(CC1=CC=NC=C1)C(=O)C=CC1=CC=C(C(=O)[O-])C=C1	REAL300004588485	0	56	0.0	-80.81	417.02	11.39	-69.42
CC[N@H+]1CCCC1CN(CC1=CC=NC=C1)C(=O)C=CC1=CC=C(C(=O)[O-])C=C1	REAL300004588485	1	56	0.0	-81.37	431.43	12.11	-69.26
CC[N@@H+]1CCCC1CN(CC1=CC=NC=C1)C(=O)CCC1=CC=CC=C1C(=O)[O-]	REAL300004588486	0	58	0.0	-58.02	422.40	12.23	-45.79
CC[N@H+]1CCCC1CN(CC1=CC=NC=C1)C(=O)CCC1=CC=CC=C1C(=O)[O-]	REAL300004588486	1	58	0.0	-69.93	432.80	12.20	-57.73
CC[N@@H+]1CCCC1CN(CC1=CC=NC=C1)C(=O)CC1=CC=CC(C(=O)[O-])=C1	REAL300004588487	0	55	0.0	-65.14	409.92	11.65	-53.49
CC[N@H+]1CCCC1CN(CC1=CC=NC=C1)C(=O)CC1=CC=CC(C(=O)[O-])=C1	REAL300004588487	1	55	0.0	-86.14	414.41	12.56	-73.58
CC[N@@H+]1CCCC1CN(CC1=CC=NC=C1)C(=O)C1CCCC(C(=O)[O-])C1	REAL300004588488	0	58	0.0	-84.64	423.92	11.58	-73.06
CC[N@H+]1CCCC1CN(CC1=CC=NC=C1)C(=O)C1CCCC(C(=O)[O-])C1	REAL300004588488	1	58	0.0	-69.35	403.80	11.88	-57.47
CC[N@@H+]1CCCC1CN(CC1=CC=NC=C1)C(=O)C1=CC=C(C(=O)[O-])N=C1	REAL300004588489	0	51	0.0	-66.59	400.29	9.52	-57.07
CC[N@H+]1CCCC1CN(CC1=CC=NC=C1)C(=O)C1=CC=C(C(=O)[O-])N=C1	REAL300004588489	1	51	0.0	-76.66	383.94	8.85	-67.81
CC[N@@H+]1CCCC1CN(CC1=CC=NC=C1)C(=O)C1=CC=C(C(=O)[O-])C=N1	REAL300004588490	0	51	0.0	-71.59	386.79	10.33	-61.26
CC[N@H+]1CCCC1CN(CC1=CC=NC=C1)C(=O)C1=CC=C(C(=O)[O-])C=N1	REAL300004588490	1	51	0.0	-66.55	388.65	11.41	-55.14
CC[N@@H+]1CCCC1CN(CC1=CC=NC=C1)C(=O)CC(C)(C)CC(=O)[O-]	REAL300004588491	0	57	0.0	-59.36	394.41	10.40	-48.96
CC[N@H+]1CCCC1CN(CC1=CC=NC=C1)C(=O)CC(C)(C)CC(=O)[O-]	REAL300004588491	1	57	0.0	-67.95	397.01	11.32	-56.63
CC[N@@H+]1CCCC1CN(CC1=CC=NC=C1)C(=O)C1=CC=C(C(=O)[O-])C=C1F	REAL300004588492	0	52	0.0	-75.31	393.89	11.04	-64.27
CC[N@H+]1CCCC1CN(CC1=CC=NC=C1)C(=O)C1=CC=C(C(=O)[O-])C=C1F	REAL300004588492	1	52	0.0	-78.75	404.55	11.15	-67.60
CC[N@@H+]1CCCC1CN(CC1=CC=NC=C1)C(=O)C1=CN=C(C(=O)[O-])C=N1	REAL300004588493	0	50	0.0	-75.14	383.40	8.42	-66.72
CC[N@H+]1CCCC1CN(CC1=CC=NC=C1)C(=O)C1=CN=C(C(=O)[O-])C=N1	REAL300004588493	1	50	0.0	-64.21	382.47	9.52	-54.69
CC[N@@H+]1CCCC1CN(CC1=CC=NC=C1)C(=O)[C@H]1CC[C@H](C(=O)[O-])CC1	REAL300004588494	0	58	0.0	-79.67	418.16	10.96	-68.71
CC[N@H+]1CCCC1CN(CC1=CC=NC=C1)C(=O)[C@H]1CC[C@H](C(=O)[O-])CC1	REAL300004588494	1	58	0.0	-77.67	410.14	10.56	-67.11
CC[N@@H+]1CCCC1CN(CC1=CC=NC=C1)C(=O)C1CCC(C(=O)[O-])CC1	REAL300004588495	0	58	0.0	-62.36	399.44	10.80	-51.56
CC[N@H+]1CCCC1CN(CC1=CC=NC=C1)C(=O)C1CCC(C(=O)[O-])CC1	REAL300004588495	1	58	0.0	-77.57	416.46	11.76	-65.81
CC[N@@H+]1CCCC1CN(CC1=CC=NC=C1)C(=O)CC1=CC=C(C(=O)[O-])C=C1	REAL300004588496	0	55	0.0	-82.66	423.96	12.29	-70.37
CC[N@H+]1CCCC1CN(CC1=CC=NC=C1)C(=O)CC1=CC=C(C(=O)[O-])C=C1	REAL300004588496	1	55	0.0	-82.30	414.39	12.57	-69.73
CC[N@@H+]1CCCC1CN(CC1=CC=NC=C1)C(=O)CN1C=C(C(=O)[O-])N=N1	REAL300004588497	0	51	0.0	-82.58	401.33	8.21	-74.37
CC[N@H+]1CCCC1CN(CC1=CC=NC=C1)C(=O)CN1C=C(C(=O)[O-])N=N1	REAL300004588497	1	51	0.0	-99.16	398.34	7.50	-91.66
CC[N@@H+]1CCCC1CN(CC1=CC=NC=C1)C(=O)C1=CC=C(C(=O)[O-])C(C)=N1	REAL300004588498	0	54	0.0	-73.12	407.04	10.89	-62.23
CC[N@H+]1CCCC1CN(CC1=CC=NC=C1)C(=O)C1=CC=C(C(=O)[O-])C(C)=N1	REAL300004588498	1	54	0.0	-65.73	408.81	11.20	-54.53
CC[N@@H+]1CCCC1CN(CC1=CC=NC=C1)C(=O)C1=CC=C(C(=O)[O-])C=C1	REAL300004588499	0	52	0.0	-76.56	385.33	11.12	-65.44
CC[N@H+]1CCCC1CN(CC1=CC=NC=C1)C(=O)C1=CC=C(C(=O)[O-])C=C1	REAL300004588499	1	52	0.0	-78.05	390.61	11.25	-66.80
CC[N@@H+]1CCCC1CN(CC1=CC=NC=C1)C(=O)[C@H]1CC[C@@H](C(=O)[O-])C1	REAL300004588500	0	55	0.0	-89.97	405.11	10.40	-79.57
CC[N@H+]1CCCC1CN(CC1=CC=NC=C1)C(=O)[C@H]1CC[C@@H](C(=O)[O-])C1	REAL300004588500	1	55	0.0	-80.31	400.46	11.34	-68.97
CC[N@@H+]1CCCC1CN(CC1=CC=NC=C1)C(=O)C1=CC=CC(CC(=O)[O-])=C1	REAL300004588501	0	55	0.0	-71.04	426.61	12.14	-58.90
CC[N@H+]1CCCC1CN(CC1=CC=NC=C1)C(=O)C1=CC=CC(CC(=O)[O-])=C1	REAL300004588501	1	55	0.0	-55.04	412.14	12.21	-42.83
CC[N@@H+]1CCCC1CN(CC1=CC=NC=C1)C(=O)C1=C(CC(=O)[O-])OC=C1	REAL300004588502	0	52	0.0	-81.25	404.02	9.74	-71.51
CC[N@H+]1CCCC1CN(CC1=CC=NC=C1)C(=O)C1=C(CC(=O)[O-])OC=C1	REAL300004588502	1	52	0.0	-79.51	389.15	9.45	-70.06
CC[N@@H+]1CCCC1CN(CC1=CC=NC=C1)C(=O)C1=CC(C(=O)[O-])=CC=N1	REAL300004588503	0	51	0.0	-71.29	391.24	10.45	-60.84
CC[N@H+]1CCCC1CN(CC1=CC=NC=C1)C(=O)C1=CC(C(=O)[O-])=CC=N1	REAL300004588503	1	51	0.0	-72.42	388.49	11.38	-61.04
CC[N@@H+]1CCCC1CN(CC1=CC=NC=C1)C(=O)CC1CCC(C(=O)[O-])CC1	REAL300004588504	0	61	0.0	-77.84	444.00	12.56	-65.28
CC[N@H+]1CCCC1CN(CC1=CC=NC=C1)C(=O)CC1CCC(C(=O)[O-])CC1	REAL300004588504	1	61	0.0	-78.53	437.14	12.89	-65.64
CC[N@@H+]1CCCC1CN(CC1=CC=NC=C1)C(=O)CC(C)(C)CC(=O)[O-]	REAL300004588505	0	57	0.0	-59.36	394.41	10.40	-48.96
CC[N@H+]1CCCC1CN(CC1=CC=NC=C1)C(=O)CC(C)(C)CC(=O)[O-]	REAL300004588505	1	57	0.0	-67.95	397.01	11.32	-56.63
CC[N@@H+]1CCCC1CN(CC1=CC=NC=C1)C(=O)CCCC(=O)[O-]	REAL300004588506	0	51	0.0	-69.48	386.35	10.22	-59.26
CC[N@H+]1CCCC1CN(CC1=CC=NC=C1)C(=O)CCCC(=O)[O-]	REAL300004588506	1	51	0.0	-68.95	381.38	10.67	-58.28
CC[N@@H+]1CCCC1CN(CC1=CC=NC=C1)C(=O)CC(C)CC(=O)[O-]	REAL300004588507	0	54	0.0	-60.33	383.10	9.94	-50.39
CC[N@H+]1CCCC1CN(CC1=CC=NC=C1)C(=O)CC(C)CC(=O)[O-]	REAL300004588507	1	54	0.0	-79.69	395.39	10.02	-69.67
CC[N@@H+]1CCCC1CN(CC1=CC=NC=C1)C(=O)C1=C(C)OC(C(=O)[O-])=C1	REAL300004588508	0	52	0.0	-77.96	380.25	9.29	-68.67
CC[N@H+]1CCCC1CN(CC1=CC=NC=C1)C(=O)C1=C(C)OC(C(=O)[O-])=C1	REAL300004588508	1	52	0.0	-56.49	390.93	9.65	-46.84
CC[N@@H+]1CCCC1CN(CC1=CC=NC=C1)C(=O)C1=CC(C)=C(C(=O)[O-])O1	REAL300004588509	0	52	0.0	-49.10	399.20	10.05	-39.05
CC[N@H+]1CCCC1CN(CC1=CC=NC=C1)C(=O)C1=CC(C)=C(C(=O)[O-])O1	REAL300004588509	1	52	0.0	-61.15	393.73	11.20	-49.95
CC[N@@H+]1CCCC1CN(CC1=CC=NC=C1)C(=O)CN1C=C(C(=O)[O-])C=N1	REAL300004588510	0	52	0.0	-77.65	406.14	9.71	-67.94
CC[N@H+]1CCCC1CN(CC1=CC=NC=C1)C(=O)CN1C=C(C(=O)[O-])C=N1	REAL300004588510	1	52	0.0	-93.99	403.27	9.00	-84.99
CC[N@@H+]1CCCC1CN(CC1=CC=NC=C1)C(=O)C1=CC=C(C=CC(=O)[O-])O1	REAL300004588511	0	53	0.0	-75.38	410.14	10.77	-64.61
CC[N@H+]1CCCC1CN(CC1=CC=NC=C1)C(=O)C1=CC=C(C=CC(=O)[O-])O1	REAL300004588511	1	53	0.0	-54.22	402.78	10.44	-43.78
CC[N@@H+]1CCCC1CN(CC1=CC=NC=C1)C(=O)C1=CC=C(OCC(=O)[O-])C=C1	REAL300004588512	0	56	0.0	-78.95	426.82	11.34	-67.61
CC[N@H+]1CCCC1CN(CC1=CC=NC=C1)C(=O)C1=CC=C(OCC(=O)[O-])C=C1	REAL300004588512	1	56	0.0	-78.96	421.61	11.53	-67.43
CC[N@@H+]1CCCC1CN(CC1=CC=NC=C1)C(=O)CCSCC(=O)[O-]	REAL300004588513	0	52	0.0	-68.55	409.38	10.81	-57.74
CC[N@H+]1CCCC1CN(CC1=CC=NC=C1)C(=O)CCSCC(=O)[O-]	REAL300004588513	1	52	0.0	-68.21	404.41	11.26	-56.95
CC[N@@H+]1CCCC1CN(CC1=CC=NC=C1)C(=O)C1=CC=C(C(=O)[O-])C=N1	REAL300004588514	0	51	0.0	-71.59	386.79	10.33	-61.26
CC[N@H+]1CCCC1CN(CC1=CC=NC=C1)C(=O)C1=CC=C(C(=O)[O-])C=N1	REAL300004588514	1	51	0.0	-66.55	388.65	11.41	-55.14
CC[N@@H+]1CCCC1CN(CC1=CC=NC=C1)C(=O)COCC(=O)[O-]	REAL300004588515	0	49	0.0	-61.33	364.17	8.77	-52.56
CC[N@H+]1CCCC1CN(CC1=CC=NC=C1)C(=O)COCC(=O)[O-]	REAL300004588515	1	49	0.0	-78.19	374.34	9.90	-68.29
CC[N@@H+]1CCCC1CN(CC1=CC=NC=C1)C(=O)C1=CC(C(=O)[O-])=NN1C	REAL300004588516	0	52	0.0	-78.63	402.36	8.37	-70.26
CC[N@H+]1CCCC1CN(CC1=CC=NC=C1)C(=O)C1=CC(C(=O)[O-])=NN1C	REAL300004588516	1	52	0.0	-86.26	392.28	8.57	-77.69
CC[N@@H+]1CCCC1CN(CC1=CC=NC=C1)C(=O)[C@H]1C[C@@H](C)[C@H](C(=O)[O-])O1	REAL300004588517	0	56	0.0	-80.62	417.89	10.34	-70.28
CC[N@H+]1CCCC1CN(CC1=CC=NC=C1)C(=O)[C@H]1C[C@@H](C)[C@H](C(=O)[O-])O1	REAL300004588517	1	56	0.0	-89.03	414.09	10.26	-78.77
CC[N@@H+]1CCCC1CN(CC1=CC=NC=C1)C(=O)C1=CC=C(CC(=O)[O-])C=C1	REAL300004588518	0	55	0.0	-74.42	407.53	11.94	-62.48
CC[N@H+]1CCCC1CN(CC1=CC=NC=C1)C(=O)C1=CC=C(CC(=O)[O-])C=C1	REAL300004588518	1	55	0.0	-58.07	412.57	12.15	-45.92
CC[N@@H+]1CCCC1CN(CC1=CC=NC=C1)C(=O)C1=CC=C(C=CC(=O)[O-])C=C1	REAL300004588519	0	56	0.0	-79.37	417.35	12.42	-66.95
CC[N@H+]1CCCC1CN(CC1=CC=NC=C1)C(=O)C1=CC=C(C=CC(=O)[O-])C=C1	REAL300004588519	1	56	0.0	-80.41	422.69	12.53	-67.88
CC[N@@H+]1CCCC1CN(CC1=CC=NC=C1)C(=O)C=CC1=CC(C(=O)[O-])=CO1	REAL300004588520	0	53	0.0	-77.02	401.66	9.64	-67.38
CC[N@H+]1CCCC1CN(CC1=CC=NC=C1)C(=O)C=CC1=CC(C(=O)[O-])=CO1	REAL300004588520	1	53	0.0	-78.01	416.61	11.53	-66.48
CC[N@@H+]1CCCC1CN(CC1=CC=NC=C1)C(=O)C=CC1=CC=C(C(=O)[O-])O1	REAL300004588521	0	53	0.0	-75.89	403.11	10.00	-65.89
CC[N@H+]1CCCC1CN(CC1=CC=NC=C1)C(=O)C=CC1=CC=C(C(=O)[O-])O1	REAL300004588521	1	53	0.0	-73.79	418.21	11.87	-61.92
CC[N@@H+]1CCCC1CN(CC1=CC=NC=C1)C(=O)[C@H]1CC[C@@H](C(=O)[O-])C1	REAL300004588522	0	55	0.0	-89.97	405.11	10.40	-79.57
CC[N@H+]1CCCC1CN(CC1=CC=NC=C1)C(=O)[C@H]1CC[C@@H](C(=O)[O-])C1	REAL300004588522	1	55	0.0	-80.31	400.46	11.34	-68.97
CC[N@@H+]1CCCC1CN(CC1=CC=NC=C1)C(=O)C1=CC=C(C)C(C(=O)[O-])=C1	REAL300004588523	0	55	0.0	-69.12	423.64	12.01	-57.11
CC[N@H+]1CCCC1CN(CC1=CC=NC=C1)C(=O)C1=CC=C(C)C(C(=O)[O-])=C1	REAL300004588523	1	55	0.0	-61.81	405.91	11.96	-49.85
CC[N@@H+]1CCCC1CN(CC1=CC=NC=C1)C(=O)C1=CN=CC(C(=O)[O-])=C1	REAL300004588524	0	51	0.0	-78.18	369.94	7.74	-70.44
CC[N@H+]1CCCC1CN(CC1=CC=NC=C1)C(=O)C1=CN=CC(C(=O)[O-])=C1	REAL300004588524	1	51	0.0	-57.89	374.25	9.03	-48.86
CC[N@@H+]1CCCC1CN(CC1=CC=NC=C1)C(=O)C1=CC(C(=O)[O-])=CN=C1C	REAL300004588525	0	54	0.0	-71.72	409.72	9.33	-62.39
CC[N@H+]1CCCC1CN(CC1=CC=NC=C1)C(=O)C1=CC(C(=O)[O-])=CN=C1C	REAL300004588525	1	54	0.0	-56.97	408.14	10.47	-46.50
CC[N@@H+]1CCCC1CN(CC1=CC=NC=C1)C(=O)CN1C=CC(C(=O)[O-])=N1	REAL300004588526	0	52	0.0	-89.72	406.82	9.68	-80.04
CC[N@H+]1CCCC1CN(CC1=CC=NC=C1)C(=O)CN1C=CC(C(=O)[O-])=N1	REAL300004588526	1	52	0.0	-93.67	401.53	9.06	-84.61
CC[N@@H+]1CCCC1CN(CC1=CC=NC=C1)C(=O)CCCN1C=CC(C(=O)[O-])=N1	REAL300004588527	0	58	0.0	-92.14	449.23	11.16	-80.98
CC[N@H+]1CCCC1CN(CC1=CC=NC=C1)C(=O)CCCN1C=CC(C(=O)[O-])=N1	REAL300004588527	1	58	0.0	-108.47	446.68	10.44	-98.03
CC[N@@H+]1CCCC1CN(CC1=CC=NC=C1)C(=O)[C@H]1CC[C@H]1C(=O)[O-]	REAL300004588528	0	52	0.0	-68.74	362.48	9.72	-59.02
CC[N@H+]1CCCC1CN(CC1=CC=NC=C1)C(=O)[C@H]1CC[C@H]1C(=O)[O-]	REAL300004588528	1	52	0.0	-67.76	384.18	9.75	-58.01
CC[N@@H+]1CCCC1CN(CC1=CC=NC=C1)C(=O)[C@H]1CC[C@@H](CCC(=O)[O-])O1	REAL300004588529	0	59	0.0	-82.78	428.58	10.36	-72.42
CC[N@H+]1CCCC1CN(CC1=CC=NC=C1)C(=O)[C@H]1CC[C@@H](CCC(=O)[O-])O1	REAL300004588529	1	59	0.0	-78.52	427.87	11.49	-67.03
CC[N@@H+]1CCCC1CN(CC1=CC=NC=C1)C(=O)CC[C@@H]1C[C@H](C(=O)[O-])CO1	REAL300004588530	0	59	0.0	-78.54	435.99	9.77	-68.77
CC[N@H+]1CCCC1CN(CC1=CC=NC=C1)C(=O)CC[C@@H]1C[C@H](C(=O)[O-])CO1	REAL300004588530	1	59	0.0	-75.67	438.00	9.79	-65.88
CC[N@@H+]1CCCC1CN(CC1=CC=NC=C1)C(=O)[C@H]1CC[C@H]1C(=O)[O-]	REAL300004588531	0	52	0.0	-68.74	362.48	9.72	-59.02
CC[N@H+]1CCCC1CN(CC1=CC=NC=C1)C(=O)[C@H]1CC[C@H]1C(=O)[O-]	REAL300004588531	1	52	0.0	-67.76	384.18	9.75	-58.01
CC[N@@H+]1CCCC1CN(CC1=CC=NC=C1)C(=O)C1=C(C)C=C(C(=O)[O-])O1	REAL300004588532	0	52	0.0	-73.15	394.82	10.19	-62.96
CC[N@H+]1CCCC1CN(CC1=CC=NC=C1)C(=O)C1=C(C)C=C(C(=O)[O-])O1	REAL300004588532	1	52	0.0	-65.39	396.57	11.24	-54.15
CC[N@@H+]1CCCC1CN(CC1=CC=NC=C1)C(=O)[C@@H]1C2C=CC(CC2)[C@@H]1C(=O)[O-]	REAL300004588533	0	60	0.0	-66.52	432.41	12.80	-53.72
CC[N@H+]1CCCC1CN(CC1=CC=NC=C1)C(=O)[C@@H]1C2C=CC(CC2)[C@@H]1C(=O)[O-]	REAL300004588533	1	60	0.0	-74.06	427.48	12.12	-61.94
CC[N@@H+]1CCCC1CN(CC1=CC=NC=C1)C(=O)C(C(=O)[O-])C(C)C	REAL300004588534	0	54	0.0	-74.44	401.49	9.89	-64.55
CC[N@H+]1CCCC1CN(CC1=CC=NC=C1)C(=O)C(C(=O)[O-])C(C)C	REAL300004588534	1	54	0.0	-66.40	380.98	10.51	-55.89
CC[N@@H+]1CCCC1CN(CC1=CC=NC=C1)C(=O)[C@H]1CCCC[C@H]1C(=O)[O-]	REAL300004588535	0	58	0.0	-72.08	408.92	11.33	-60.75
CC[N@H+]1CCCC1CN(CC1=CC=NC=C1)C(=O)[C@H]1CCCC[C@H]1C(=O)[O-]	REAL300004588535	1	58	0.0	-55.47	404.03	12.53	-42.94
CC[N@@H+]1CCCC1CN(CC1=CC=NC=C1)C(=O)CN1CCCC(C(=O)[O-])C1	REAL300004588536	1	60	0.0	-75.01	433.05	9.78	-65.23
CC[N@H+]1CCCC1CN(CC1=CC=NC=C1)C(=O)CN1CCCC(C(=O)[O-])C1	REAL300004588536	1	60	0.0	-77.49	437.04	10.11	-67.38
CC[N@@H+]1CCCC1CN(CC1=CC=NC=C1)C(=O)C1CC2(CC2C(=O)[O-])C1	REAL300004588537	0	56	0.0	-75.59	416.22	11.81	-63.78
CC[N@H+]1CCCC1CN(CC1=CC=NC=C1)C(=O)C1CC2(CC2C(=O)[O-])C1	REAL300004588537	1	56	0.0	-72.22	408.04	10.87	-61.35
CC[N@@H+]1CCCC1CN(CC1=CC=NC=C1)C(=O)[C@H]1C[C@@H](C(=O)[O-])C1	REAL300004588538	0	52	0.0	-70.95	375.27	10.04	-60.91
CC[N@H+]1CCCC1CN(CC1=CC=NC=C1)C(=O)[C@H]1C[C@@H](C(=O)[O-])C1	REAL300004588538	1	52	0.0	-82.30	388.16	10.38	-71.92
CC[N@@H+]1CCCC1CN(CC1=CC=NC=C1)C(=O)[C@H]1C[C@]1(C(=O)[O-])C(C)C	REAL300004588539	0	58	0.0	-78.44	429.48	12.45	-65.99
CC[N@H+]1CCCC1CN(CC1=CC=NC=C1)C(=O)[C@H]1C[C@]1(C(=O)[O-])C(C)C	REAL300004588539	1	58	0.0	-57.61	406.33	11.82	-45.79
CC[N@@H+]1CCCC1CN(CC1=CC=NC=C1)C(=O)C1=CC(C(=O)[O-])=CC=C1C	REAL300004588540	0	55	0.0	-72.27	414.55	11.17	-61.10
CC[N@H+]1CCCC1CN(CC1=CC=NC=C1)C(=O)C1=CC(C(=O)[O-])=CC=C1C	REAL300004588540	1	55	0.0	-65.47	405.46	11.12	-54.35
CC[N@@H+]1CCCC1CN(CC1=CC=NC=C1)C(=O)C1CC(C)(C(=O)[O-])C1	REAL300004588541	0	55	0.0	-74.36	394.48	10.49	-63.87
CC[N@H+]1CCCC1CN(CC1=CC=NC=C1)C(=O)C1CC(C)(C(=O)[O-])C1	REAL300004588541	1	55	0.0	-72.53	391.28	11.18	-61.35
CC[N@@H+]1CCCC1CN(CC1=CC=NC=C1)C(=O)C1=CC(C(=O)[O-])=NN1	REAL300004588542	0	49	0.0	-81.43	373.61	7.70	-73.73
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CC[N@@H+]1CCCC1CN(CC1=CC=NC=C1)C(=O)CC1(CC(=O)[O-])CC1	REAL300004588550	0	55	0.0	-57.31	404.72	11.63	-45.68
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CC[N@H+]1CCCC1CN(CC1=CC=NC=C1)C(=O)C(OC)C(=O)[O-]	REAL300004588552	1	49	0.0	-53.33	364.44	9.16	-44.17
CC[N@@H+]1CCCC1CN(CC1=CC=NC=C1)C(=O)[C@@]1(C)C[C@H]1C(=O)[O-]	REAL300004588553	0	52	0.0	-69.10	373.64	9.68	-59.42
CC[N@H+]1CCCC1CN(CC1=CC=NC=C1)C(=O)[C@@]1(C)C[C@H]1C(=O)[O-]	REAL300004588553	1	52	0.0	-53.34	376.87	9.28	-44.06
CC[N@@H+]1CCCC1CN(CC1=CC=NC=C1)C(=O)C1=C(C)SC(C(=O)[O-])=C1	REAL300004588554	0	52	0.0	-72.73	400.96	10.15	-62.58
CC[N@H+]1CCCC1CN(CC1=CC=NC=C1)C(=O)C1=C(C)SC(C(=O)[O-])=C1	REAL300004588554	1	52	0.0	-63.94	391.79	11.13	-52.81
CC[N@@H+]1CCCC1CN(CC1=CC=NC=C1)C(=O)CCC1=CC=CN=C1C(=O)[O-]	REAL300004588555	0	57	0.0	-55.90	418.25	10.43	-45.47
CC[N@H+]1CCCC1CN(CC1=CC=NC=C1)C(=O)CCC1=CC=CN=C1C(=O)[O-]	REAL300004588555	1	57	0.0	-55.13	420.72	11.33	-43.80
CC[N@@H+]1CCCC1CN(CC1=CC=NC=C1)C(=O)/C=C/C1=CC=C(C(=O)[O-])C=C1	REAL300004588556	0	56	0.0	-80.78	417.02	11.39	-69.39
CC[N@H+]1CCCC1CN(CC1=CC=NC=C1)C(=O)/C=C/C1=CC=C(C(=O)[O-])C=C1	REAL300004588556	1	56	0.0	-76.38	429.89	13.32	-63.06
CC[N@@H+]1CCCC1CN(CC1=CC=NC=C1)C(=O)C1=CC2=C(N1)C(C(=O)[O-])=CO2	REAL300004588557	0	53	0.0	-74.04	403.43	9.80	-64.24
CC[N@H+]1CCCC1CN(CC1=CC=NC=C1)C(=O)C1=CC2=C(N1)C(C(=O)[O-])=CO2	REAL300004588557	1	53	0.0	-58.31	401.73	9.81	-48.50
CC[N@@H+]1CCCC1CN(CC1=CC=NC=C1)C(=O)C1=CC=CC(C(=O)[O-])=C1C	REAL300004588558	0	55	0.0	-73.78	414.20	11.27	-62.51
CC[N@H+]1CCCC1CN(CC1=CC=NC=C1)C(=O)C1=CC=CC(C(=O)[O-])=C1C	REAL300004588558	1	55	0.0	-73.34	410.57	12.25	-61.09
CC[N@@H+]1CCCC1CN(CC1=CC=NC=C1)C(=O)C=CC1=CC=C(C(=O)[O-])N=C1	REAL300004588559	0	55	0.0	-82.67	412.80	9.61	-73.06
CC[N@H+]1CCCC1CN(CC1=CC=NC=C1)C(=O)C=CC1=CC=C(C(=O)[O-])N=C1	REAL300004588559	1	55	0.0	-78.07	425.66	11.55	-66.52
CC[N@@H+]1CCCC1CN(CC1=CC=NC=C1)C(=O)C1=CC(C(=O)[O-])=CS1	REAL300004588560	0	49	0.0	-86.58	378.72	9.52	-77.06
CC[N@H+]1CCCC1CN(CC1=CC=NC=C1)C(=O)C1=CC(C(=O)[O-])=CS1	REAL300004588560	1	49	0.0	-79.30	379.71	10.73	-68.57
CC[N@@H+]1CCCC1CN(CC1=CC=NC=C1)C(=O)[C@@H]1[C@H]2CC[C@H](O2)[C@@H]1C(=O)[O-]	REAL300004588561	0	57	0.0	-56.88	394.54	10.00	-46.88
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CC[N@@H+]1CCCC1CN(CC1=CC=NC=C1)C(=O)[C@@]1(C(C)C)C[C@H]1C(=O)[O-]	REAL300004588562	0	58	0.0	-70.07	403.13	11.35	-58.72
CC[N@H+]1CCCC1CN(CC1=CC=NC=C1)C(=O)[C@@]1(C(C)C)C[C@H]1C(=O)[O-]	REAL300004588562	1	58	0.0	-48.29	385.68	10.32	-37.97
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CC[N@H+]1CCCC1CN(CC1=CC=NC=C1)C(=O)CC1=CC=C(C(=O)[O-])C=C1C	REAL300004588563	1	58	0.0	-82.76	432.21	13.08	-69.68
CC[N@@H+]1CCCC1CN(CC1=CC=NC=C1)C(=O)CC1=CC(C(=O)[O-])=CS1	REAL300004588564	0	52	0.0	-65.30	401.46	10.80	-54.50
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CC[N@@H+]1CCCC1CN(CC1=CC=NC=C1)C(=O)CC1=CC=C(C(=O)[O-])C(F)=C1	REAL300004588565	0	55	0.0	-93.83	429.80	12.29	-81.54
CC[N@H+]1CCCC1CN(CC1=CC=NC=C1)C(=O)CC1=CC=C(C(=O)[O-])C(F)=C1	REAL300004588565	1	55	0.0	-86.66	418.96	12.61	-74.05
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CC(CNC(=O)[C@@]1(C(C)C)C[C@H]1C(=O)[O-])C[NH+]1CCCCC1	REAL300004589547	0	52	0.0	-61.76	380.18	8.83	-52.93
CC1=CC(C(=O)[O-])=CC=C1CC(=O)NCC(C)C[NH+]1CCCCC1	REAL300004589548	0	52	0.0	-85.98	393.00	10.05	-75.93
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CC(CNC(=O)C1=C2CCCCC2=C(C(=O)[O-])S1)C[NH+]1CCCCC1	REAL300004589551	0	53	0.0	-68.85	400.77	10.48	-58.37
CC(CNC(=O)C12CCC(C(=O)[O-])(CC1)CC2)C[NH+]1CCCCC1	REAL300004589552	0	56	0.0	-76.25	395.27	9.87	-66.38
CN(C)C1=CC=C(NC(=O)C[N@@H+]2CCCC(C(=O)[O-])C2)C=C1Cl	REAL300004589629	0	45	0.0	-52.41	360.80	7.54	-44.87
CN(C)C1=CC=C(NC(=O)C[N@H+]2CCCC(C(=O)[O-])C2)C=C1Cl	REAL300004589629	1	45	0.0	-53.74	355.41	7.54	-46.20
CN(CC1=CC=CC=C1)C1=CC=C(NC(=O)C[N@@H+]2CCCC(C(=O)[O-])C2)C=C1	REAL300004589752	0	55	0.0	-50.52	412.82	11.49	-39.03
CN(CC1=CC=CC=C1)C1=CC=C(NC(=O)C[N@H+]2CCCC(C(=O)[O-])C2)C=C1	REAL300004589752	1	55	0.0	-51.03	419.18	11.47	-39.56
CC1=[NH+]C=CN1CCCNC(=O)C1=CC=CC(OCC(=O)[O-])=C1	REAL300004589796	1	42	0.0	-77.42	352.69	8.07	-69.35
CC1=[NH+]C=CN1CCCNC(=O)C1=CC=CC=C1SCC1=C(C(=O)[O-])C=CO1	REAL300004589797	1	49	0.0	-81.18	417.89	10.82	-70.36
CC1=[NH+]C=CN1CCCNC(=O)C1=CC=CC=C1SC(C)C(=O)[O-]	REAL300004589798	1	45	0.0	-78.39	374.43	9.56	-68.83
CCOC1=CC(C(=O)NCCCN2C=C[NH+]=C2C)=CC=C1OCC(=O)[O-]	REAL300004589799	1	49	0.0	-75.92	403.68	8.75	-67.17
CC1=[NH+]C=CN1CCCNC(=O)CCC1=CC=C(C(=O)[O-])C=C1	REAL300004589800	1	44	0.0	-74.83	367.67	9.28	-65.55
CC1=[NH+]C=CN1CCCNC(=O)C=CC1=CC=C(C(=O)[O-])C=C1	REAL300004589801	1	42	0.0	-74.53	356.13	8.99	-65.54
CC1=[NH+]C=CN1CCCNC(=O)CNS(=O)(=O)C1=CC=C(C(=O)[O-])C=C1	REAL300004589802	1	46	0.0	-73.50	400.34	4.18	-69.32
CC1=[NH+]C=CN1CCCNC(=O)C1=CC(C(=O)[O-])=CC([N+](=O)[O-])=C1	REAL300004589803	1	40	0.0	-57.92	349.77	8.47	-49.45
CC1=[NH+]C=CN1CCCNC(=O)C1=CC(C(=O)[O-])=CC([N+](=O)[O-])=C1	REAL300004589804	1	40	0.0	-57.92	349.77	8.47	-49.45
CC1=[NH+]C=CN1CCCNC(=O)C1=CC=C(N2N=CC(C(=O)[O-])=C2C)C=C1	REAL300004589805	1	48	0.0	-76.05	396.60	9.36	-66.69
CC1=[NH+]C=CN1CCCNC(=O)C1=CC(C(=O)[O-])=NN1C1=CC=CC=C1	REAL300004589806	1	45	0.0	-72.38	379.72	8.81	-63.57
CC1=[NH+]C=CN1CCCNC(=O)CCC1=CC=CC=C1C(=O)[O-]	REAL300004589807	1	44	0.0	-67.27	359.03	9.02	-58.25
CC1=[NH+]C=CN1CCCNC(=O)C1=CC(C)=C(OCC(=O)[O-])C(C)=C1	REAL300004589808	1	48	0.0	-72.77	396.70	9.63	-63.14
CC1=[NH+]C=CN1CCCNC(=O)CC1=CC=CC(C(=O)[O-])=C1	REAL300004589809	1	41	0.0	-78.63	346.28	8.47	-70.16
CC1=[NH+]C=CN1CCCNC(=O)C1=CC=C(C(=O)[O-])C=C1F	REAL300004589810	1	38	0.0	-70.92	326.13	7.88	-63.04
CC1=[NH+]C=CN1CCCNC(=O)CC1=CC=C(C(=O)[O-])C=C1	REAL300004589811	1	41	0.0	-81.17	346.27	8.48	-72.69
CC1=[NH+]C=CN1CCCNC(=O)C1=CC=C(C(=O)[O-])C(C)=N1	REAL300004589812	1	40	0.0	-61.61	335.28	6.59	-55.02
CC1=[NH+]C=CN1CCCNC(=O)C1=CC(Br)=CC(C(=O)[O-])=C1	REAL300004589813	1	38	0.0	-73.12	342.89	8.40	-64.72
CC1=[NH+]C=CN1CCCNC(=O)C1=CC=CC(CC(=O)[O-])=C1	REAL300004589814	1	41	0.0	-74.04	343.79	8.56	-65.48
CC1=[NH+]C=CN1CCCNC(=O)C1=CC=CC=C1C1=CC=CC=C1C(=O)[O-]	REAL300004589815	1	48	0.0	-69.65	387.77	11.13	-58.52
CC1=COC(CC(=O)[O-])=C1C(=O)NCCCN1C=C[NH+]=C1C	REAL300004589816	1	41	0.0	-55.67	350.91	7.34	-48.33
CC1=[NH+]C=CN1CCCNC(=O)CC1CCC(C(=O)[O-])CC1	REAL300004589817	1	47	0.0	-68.07	359.26	8.54	-59.53
CC1=[NH+]C=CN1CCCNC(=O)C12CCC(C(=O)[O-])(CC1)C2	REAL300004589818	1	45	0.0	-78.18	355.71	8.19	-69.99
CC1=[NH+]C=CN1CCCNC(=O)C12CCC(C(=O)[O-])(CC1)CC2	REAL300004589819	1	48	0.0	-72.12	365.17	8.71	-63.41
CC1=[NH+]C=CN1CCCNC(=O)C1=CC=NC2=C(C(=O)[O-])C=NN21	REAL300004589820	1	40	0.0	-72.37	343.47	7.10	-65.27
CC1=[NH+]C=CN1CCCNC(=O)C1=C(CC(=O)[O-])C2=CC=CC=C2N1	REAL300004589821	1	45	0.0	-78.25	373.76	8.51	-69.74
CC1=[NH+]C=CN1CCCNC(=O)CC1CCCC2=CC=C(C(=O)[O-])C=C21	REAL300004589822	1	51	0.0	-69.40	400.52	10.70	-58.70
CC1=[NH+]C=CN1CCCNC(=O)C1=CC=C(C=CC(=O)[O-])O1	REAL300004589823	1	39	0.0	-63.09	341.16	7.39	-55.70
CC1=[NH+]C=CN1CCCNC(=O)C1(C(=O)[O-])CC2(CCC2)C1	REAL300004589824	1	45	0.0	-54.66	352.74	8.51	-46.15
CC1=[NH+]C=CN1CCCNC(=O)C1=CC=C(OCC(=O)[O-])C=C1	REAL300004589825	1	42	0.0	-70.51	352.61	8.08	-62.43
CC1=[NH+]C=CN1CCCNC(=O)C1CC(C(=O)[O-])=NN1C1=CC=CC=C1	REAL300004589826	1	47	0.0	-79.14	389.75	8.34	-70.80
CC1=[NH+]C=CN1CCCNC(=O)C1=CC=C(CC(=O)[O-])C=C1	REAL300004589827	1	41	0.0	-67.83	343.79	8.57	-59.26
CC1=[NH+]C=CN1CCCNC(=O)C1=CC=C(C=CC(=O)[O-])C=C1	REAL300004589828	1	42	0.0	-72.10	353.68	9.09	-63.01
CC1=[NH+]C=CN1CCCNC(=O)C=CC1=CC(C(=O)[O-])=CO1	REAL300004589829	1	39	0.0	-71.19	340.68	7.24	-63.95
CC1=[NH+]C=CN1CCCNC(=O)C1=CC=CC=C1CCC(=O)[O-]	REAL300004589830	1	44	0.0	-76.39	356.60	9.33	-67.06
CC1=[NH+]C=CN1CCCNC(=O)COCC1=C(C(=O)[O-])N=CO1	REAL300004589831	1	41	0.0	-79.88	354.37	3.54	-76.34
CC1=[NH+]C=CN1CCCNC(=O)C=CC1=CC=C(C(=O)[O-])O1	REAL300004589832	1	39	0.0	-67.31	342.22	7.62	-59.69
CC1=[NH+]C=CN1CCCNC(=O)C1=CC=C(C)C(C(=O)[O-])=C1	REAL300004589833	1	41	0.0	-79.86	337.60	8.33	-71.53
CC1=[NH+]C=CN1CCCNC(=O)C1=CC(C(=O)[O-])=CN=C1C	REAL300004589834	1	40	0.0	-58.42	333.05	6.65	-51.77
CC1=[NH+]C=CN1CCCNC(=O)CCCN1C=CC(C(=O)[O-])=N1	REAL300004589835	1	44	0.0	-89.76	371.29	7.34	-82.42
CC1=[NH+]C=CN1CCCNC(=O)[C@H]1CC[C@@H](CCC(=O)[O-])O1	REAL300004589836	1	45	0.0	-78.28	365.35	7.75	-70.53
CC1=[NH+]C=CN1CCCNC(=O)CC[C@@H]1C[C@H](C(=O)[O-])CO1	REAL300004589837	1	45	0.0	-71.12	364.45	6.61	-64.51
CC1=[NH+]C=CN1CCCNC(=O)[C@@H]1C2C=CC(CC2)[C@@H]1C(=O)[O-]	REAL300004589838	1	46	0.0	-55.92	351.66	9.09	-46.83
CC1=NC=CN1CCCNC(=O)C[N@@H+]1CCCC(C(=O)[O-])C1	REAL300004589839	0	46	0.0	-55.03	359.32	7.51	-47.52
CC1=NC=CN1CCCNC(=O)C[N@H+]1CCCC(C(=O)[O-])C1	REAL300004589839	1	46	0.0	-55.71	359.92	7.55	-48.16
CC1=[NH+]C=CN1CCCNC(=O)C1(C(=O)[O-])CC1C1=CC=CC=C1	REAL300004589840	1	45	0.0	-51.41	361.60	9.62	-41.79
CC1=[NH+]C=CN1CCCNC(=O)C1=C(CC(=O)[O-])C2=CC=CC=C2N1	REAL300004589841	1	45	0.0	-78.25	373.76	8.51	-69.74
CC1=[NH+]C=CN1CCCNC(=O)CN1C=C(C(=O)[O-])C2=CC=CC=C21	REAL300004589842	1	45	0.0	-89.97	379.63	9.92	-80.05
CC1=[NH+]C=CN1CCCNC(=O)C1=CC(C(=O)[O-])=CC=C1C	REAL300004589843	1	41	0.0	-60.28	337.63	8.48	-51.80
CC1=[NH+]C=CN1CCCNC(=O)C1=CN=CC(C(=O)[O-])=C1C	REAL300004589844	1	40	0.0	-70.47	327.28	6.56	-63.91
CC1=[NH+]C=CN1CCCNC(=O)C1=CC=C(C(=O)[O-])C=C1C	REAL300004589845	1	41	0.0	-70.80	337.62	8.47	-62.33
CC1=[NH+]C=CN1CCCNC(=O)C1=CC=C(C(=O)[O-])C=C1Cl	REAL300004589846	1	38	0.0	-69.46	334.09	8.31	-61.15
CC1=[NH+]C=CN1CCCNC(=O)C1CC2(CC(C(=O)[O-])C2)C1	REAL300004589847	1	45	0.0	-72.76	362.57	8.65	-64.11
COC1=CC(C(=O)[O-])=NC(C(=O)NCCCN2C=C[NH+]=C2C)=C1	REAL300004589848	1	41	0.0	-57.60	349.45	5.40	-52.20
CC1=[NH+]C=CN1CCCNC(=O)C1=CC=C(CCC(=O)[O-])C=C1	REAL300004589849	1	44	0.0	-69.82	365.19	9.38	-60.44
CC1=[NH+]C=CN1CCCNC(=O)C1CC2(C1)C(C(=O)[O-])C2(F)F	REAL300004589850	1	42	0.0	-69.86	355.68	8.30	-61.56
CC1=[NH+]C=CN1CCCNC(=O)C1=C(C)SC(C(=O)[O-])=C1	REAL300004589851	1	38	0.0	-61.25	330.86	7.63	-53.62
CC1=[NH+]C=CN1CCCNC(=O)C1=CC2=C(SC(C(=O)[O-])=C2)S1	REAL300004589852	1	38	0.0	-71.49	351.42	8.38	-63.11
COC1=CC(C(=O)[O-])=C(Cl)C(C(=O)NCCCN2C=C[NH+]=C2C)=C1	REAL300004589853	1	42	0.0	-73.58	359.32	7.48	-66.10
CC1=[NH+]C=CN1CCCNC(=O)C1=C(F)C=CC(C(=O)[O-])=C1C	REAL300004589854	1	41	0.0	-62.64	345.53	8.09	-54.55
CC1=[NH+]C=CN1CCCNC(=O)C1=CC2=C(C(=O)[O-])C=CC=C2S1	REAL300004589855	1	41	0.0	-79.43	356.78	9.08	-70.35
CC1=[NH+]C=CN1CCCNC(=O)CCC1=CC=CN=C1C(=O)[O-]	REAL300004589856	1	43	0.0	-71.11	354.74	7.26	-63.85
CC1=[NH+]C=CN1CCCNC(=O)/C=C/C1=CC=C(C(=O)[O-])C=C1	REAL300004589857	1	42	0.0	-74.54	356.13	8.99	-65.55
CC1=[NH+]C=CN1CCCNC(=O)C1(C(=O)[O-])CC2(CCC2)C1	REAL300004589858	1	45	0.0	-54.66	352.74	8.51	-46.15
CC1=[NH+]C=CN1CCCNC(=O)C1=CC2=C(N1)C(C(=O)[O-])=CS2	REAL300004589859	1	39	0.0	-62.25	346.78	6.80	-55.45
CC1=[NH+]C=CN1CCCNC(=O)C1=CC2=C(C=C(C(=O)[O-])S2)N1	REAL300004589860	1	39	0.0	-71.83	346.96	6.95	-64.88
CC1=[NH+]C=CN1CCCNC(=O)C1=CC2=C(N1)C(C(=O)[O-])=CO2	REAL300004589861	1	39	0.0	-63.62	338.13	5.95	-57.67
CC1=[NH+]C=CN1CCCNC(=O)C1=CC=CC(C(=O)[O-])=C1C	REAL300004589862	1	41	0.0	-77.38	331.76	8.35	-69.03
CC1=[NH+]C=CN1CCCNC(=O)C=CC1=CC=C(C(=O)[O-])N=C1	REAL300004589863	1	41	0.0	-75.91	351.90	7.21	-68.70
CC1=[NH+]C=CN1CCCNC(=O)[C@@H]1[C@H]2CC[C@H](O2)[C@@H]1C(=O)[O-]	REAL300004589864	1	43	0.0	-67.43	341.52	6.29	-61.14
CC1=[NH+]C=CN1CCCNC(=O)C1=CC=CC2=C(C(=O)[O-])C=CC=C12	REAL300004589865	1	44	0.0	-77.10	357.61	9.86	-67.24
CC1=[NH+]C=CN1CCCNC(=O)CC1=CC=C(C(=O)[O-])C=C1C	REAL300004589866	1	44	0.0	-82.58	362.99	8.94	-73.64
CC1=[NH+]C=CN1CCCNC(=O)CC1=CC(C(=O)[O-])=CS1	REAL300004589867	1	38	0.0	-78.05	337.82	7.62	-70.43
CC1=[NH+]C=CN1CCCNC(=O)CC1=CC=C(C(=O)[O-])C(F)=C1	REAL300004589868	1	41	0.0	-83.91	350.82	8.51	-75.40
CC1=[NH+]C=CN1CCCNC(=O)C1=C2CCCCC2=C(C(=O)[O-])S1	REAL300004589869	1	45	0.0	-64.82	370.61	9.33	-55.49
CC1=[NH+]C=CN1CCCNC(=O)C12CCC(C(=O)[O-])(CC1)CC2	REAL300004589870	1	48	0.0	-72.12	365.17	8.71	-63.41
CN(CC[NH+]1CCCCC1)C(=O)C1=CC=CC(OCC(=O)[O-])=C1	REAL300004589871	0	47	0.0	-73.96	360.64	9.37	-64.59
CC(SC1=CC=CC=C1C(=O)N(C)CC[NH+]1CCCCC1)C(=O)[O-]	REAL300004589872	0	50	0.0	-67.27	387.44	10.86	-56.41
CCOC1=CC(C(=O)N(C)CC[NH+]2CCCCC2)=CC=C1OCC(=O)[O-]	REAL300004589873	0	54	0.0	-77.19	410.47	9.99	-67.20
CN(CC[NH+]1CCCCC1)C(=O)CCC1=CC=C(C(=O)[O-])C=C1	REAL300004589874	0	49	0.0	-75.18	378.80	10.97	-64.21
CN(CC[NH+]1CCCCC1)C(=O)C=CC1=CC=C(C(=O)[O-])C=C1	REAL300004589875	0	47	0.0	-74.67	365.70	10.59	-64.08
CN(CC[NH+]1CCCCC1)C(=O)CNS(=O)(=O)C1=CC=C(C(=O)[O-])C=C1	REAL300004589876	0	51	0.0	-74.40	410.99	5.78	-68.62
CN(CC[NH+]1CCCCC1)C(=O)C1=CC(C(=O)[O-])=CC([N+](=O)[O-])=C1	REAL300004589877	0	45	0.0	-61.37	356.56	9.70	-51.67
CN(CC[NH+]1CCCCC1)C(=O)C1=CC(C(=O)[O-])=CC([N+](=O)[O-])=C1	REAL300004589878	0	45	0.0	-61.37	356.56	9.70	-51.67
CC1=C(C(=O)[O-])C=NN1C1=CC=C(C(=O)N(C)CC[NH+]2CCCCC2)C=C1	REAL300004589879	0	53	0.0	-77.46	403.37	10.59	-66.87
CN(CC[NH+]1CCCCC1)C(=O)C1=CC(C(=O)[O-])=NN1C1=CC=CC=C1	REAL300004589880	0	50	0.0	-74.80	385.19	10.14	-64.66
CN(CC[NH+]1CCCCC1)C(=O)CCC1=CC=CC=C1C(=O)[O-]	REAL300004589881	0	49	0.0	-67.26	369.43	10.64	-56.62
CC1=CC(C(=O)N(C)CC[NH+]2CCCCC2)=CC(C)=C1OCC(=O)[O-]	REAL300004589882	0	53	0.0	-73.91	403.48	10.86	-63.05
CN(CC[NH+]1CCCCC1)C(=O)CC1=CC=CC(C(=O)[O-])=C1	REAL300004589883	0	46	0.0	-78.67	356.68	10.09	-68.58
CN(CC[NH+]1CCCCC1)C(=O)C1=CC=C(C(=O)[O-])C=C1F	REAL300004589884	0	43	0.0	-71.25	333.14	9.10	-62.15
CN(CC[NH+]1CCCCC1)C(=O)CC1=CC=C(C(=O)[O-])C=C1	REAL300004589885	0	46	0.0	-79.41	356.68	10.10	-69.31
CC1=NC(C(=O)N(C)CC[NH+]2CCCCC2)=CC=C1C(=O)[O-]	REAL300004589886	0	45	0.0	-63.23	343.48	8.79	-54.44
CN(CC[NH+]1CCCCC1)C(=O)C1=CC(Br)=CC(C(=O)[O-])=C1	REAL300004589887	0	43	0.0	-72.12	349.68	9.63	-62.49
CN(CC[NH+]1CCCCC1)C(=O)C1=CC=CC(CC(=O)[O-])=C1	REAL300004589888	0	46	0.0	-70.27	350.57	9.80	-60.47
CN(CC[NH+]1CCCCC1)C(=O)C1=CC=CC=C1C1=CC=CC=C1C(=O)[O-]	REAL300004589889	0	53	0.0	-69.79	400.37	13.32	-56.47
CC1=COC(CC(=O)[O-])=C1C(=O)N(C)CC[NH+]1CCCCC1	REAL300004589890	0	46	0.0	-47.98	355.92	8.77	-39.21
CN(CC[NH+]1CCCCC1)C(=O)CC1CCC(C(=O)[O-])CC1	REAL300004589891	0	52	0.0	-74.04	376.82	10.36	-63.68
CN(CC[NH+]1CCCCC1)C(=O)C12CCC(C(=O)[O-])(CC1)C2	REAL300004589892	0	50	0.0	-77.68	357.93	9.54	-68.14
CN(CC[NH+]1CCCCC1)C(=O)C12CCC(C(=O)[O-])(CC1)CC2	REAL300004589893	0	53	0.0	-73.52	367.02	9.83	-63.69
CN(CC[NH+]1CCCCC1)C(=O)C1=CC=NC2=C(C(=O)[O-])C=NN21	REAL300004589894	0	45	0.0	-80.97	356.26	8.39	-72.58
CN(CC[NH+]1CCCCC1)C(=O)C1=C(CC(=O)[O-])C2=CC=CC=C2N1	REAL300004589895	0	50	0.0	-72.88	388.31	9.78	-63.10
CN(CC[NH+]1CCCCC1)C(=O)CC1CCCC2=CC=C(C(=O)[O-])C=C21	REAL300004589896	0	56	0.0	-71.65	411.01	12.32	-59.33
CN(CC[NH+]1CCCCC1)C(=O)C1=CC=C(C=CC(=O)[O-])O1	REAL300004589897	0	44	0.0	-65.51	349.65	9.08	-56.43
CN(CC[NH+]1CCCCC1)C(=O)C1(C(=O)[O-])CC2(CCC2)C1	REAL300004589898	0	50	0.0	-46.98	355.91	9.67	-37.31
CN(CC[NH+]1CCCCC1)C(=O)C1=CC=C(OCC(=O)[O-])C=C1	REAL300004589899	0	47	0.0	-71.27	359.39	9.33	-61.94
CN(CC[NH+]1CCCCC1)C(=O)C1CC(C(=O)[O-])=NN1C1=CC=CC=C1	REAL300004589900	0	52	0.0	-74.89	398.93	9.91	-64.98
CN(CC[NH+]1CCCCC1)C(=O)C1=CC=C(CC(=O)[O-])C=C1	REAL300004589901	0	46	0.0	-67.01	350.56	9.82	-57.19
CN(CC[NH+]1CCCCC1)C(=O)C1=CC=C(C=CC(=O)[O-])C=C1	REAL300004589902	0	47	0.0	-75.68	362.53	10.35	-65.33
CN(CC[NH+]1CCCCC1)C(=O)C=CC1=CC(C(=O)[O-])=CO1	REAL300004589903	0	44	0.0	-70.86	350.22	8.85	-62.01
CN(CC[NH+]1CCCCC1)C(=O)C1=CC=CC=C1CCC(=O)[O-]	REAL300004589904	0	49	0.0	-64.17	369.53	10.62	-53.55
CN(CC[NH+]1CCCCC1)C(=O)COCC1=C(C(=O)[O-])N=CO1	REAL300004589905	0	46	0.0	-78.91	364.79	5.19	-73.72
CN(CC[NH+]1CCCCC1)C(=O)C=CC1=CC=C(C(=O)[O-])O1	REAL300004589906	0	44	0.0	-68.18	351.79	9.20	-58.98
CC1=CC=C(C(=O)N(C)CC[NH+]2CCCCC2)C=C1C(=O)[O-]	REAL300004589907	0	46	0.0	-78.91	348.29	9.65	-69.26
CC1=NC=C(C(=O)[O-])C=C1C(=O)N(C)CC[NH+]1CCCCC1	REAL300004589908	0	45	0.0	-64.21	345.22	7.98	-56.23
CN(CC[NH+]1CCCCC1)C(=O)CCCN1C=CC(C(=O)[O-])=N1	REAL300004589909	0	49	0.0	-85.40	381.69	8.96	-76.44
CN(CC[NH+]1CCCCC1)C(=O)[C@H]1CC[C@@H](CCC(=O)[O-])O1	REAL300004589910	0	50	0.0	-76.43	373.02	9.26	-67.17
CN(CC[NH+]1CCCCC1)C(=O)CC[C@@H]1C[C@H](C(=O)[O-])CO1	REAL300004589911	0	50	0.0	-70.19	375.54	8.28	-61.91
CN(CC[NH+]1CCCCC1)C(=O)[C@@H]1C2C=CC(CC2)[C@@H]1C(=O)[O-]	REAL300004589912	0	51	0.0	-52.02	353.51	10.85	-41.17
CN(CC[NH+]1CCCCC1)C(=O)CN1CCCC(C(=O)[O-])C1	REAL300004589913	1	51	0.0	-68.81	371.20	7.41	-61.40
CN(CC[NH+]1CCCCC1)C(=O)C1(C(=O)[O-])CC1C1=CC=CC=C1	REAL300004589914	0	50	0.0	-64.93	378.36	11.00	-53.93
CN(CC[NH+]1CCCCC1)C(=O)C1=C(CC(=O)[O-])C2=CC=CC=C2N1	REAL300004589915	0	50	0.0	-72.88	388.31	9.78	-63.10
CN(CC[NH+]1CCCCC1)C(=O)CN1C=C(C(=O)[O-])C2=CC=CC=C21	REAL300004589916	0	50	0.0	-86.13	390.02	11.50	-74.63
CC1=CC=C(C(=O)[O-])C=C1C(=O)N(C)CC[NH+]1CCCCC1	REAL300004589917	0	46	0.0	-66.33	349.45	9.72	-56.61
CC1=C(C(=O)[O-])C=NC=C1C(=O)N(C)CC[NH+]1CCCCC1	REAL300004589918	0	45	0.0	-67.71	339.34	7.79	-59.92
CC1=CC(C(=O)[O-])=CC=C1C(=O)N(C)CC[NH+]1CCCCC1	REAL300004589919	0	46	0.0	-72.06	349.46	9.75	-62.31
CN(CC[NH+]1CCCCC1)C(=O)C1=CC=C(C(=O)[O-])C=C1Cl	REAL300004589920	0	43	0.0	-70.31	341.25	9.53	-60.78
CN(CC[NH+]1CCCCC1)C(=O)C1CC2(CC(C(=O)[O-])C2)C1	REAL300004589921	0	50	0.0	-72.24	373.28	10.32	-61.92
COC1=CC(C(=O)[O-])=NC(C(=O)N(C)CC[NH+]2CCCCC2)=C1	REAL300004589922	0	46	0.0	-56.92	357.40	7.66	-49.26
CN(CC[NH+]1CCCCC1)C(=O)C1=CC=C(CCC(=O)[O-])C=C1	REAL300004589923	0	49	0.0	-70.08	371.96	10.63	-59.45
CN(CC[NH+]1CCCCC1)C(=O)C1CC2(C1)C(C(=O)[O-])C2(F)F	REAL300004589924	0	47	0.0	-69.95	364.79	9.84	-60.11
CC1=C(C(=O)N(C)CC[NH+]2CCCCC2)C=C(C(=O)[O-])S1	REAL300004589925	0	43	0.0	-63.55	337.06	8.89	-54.66
CN(CC[NH+]1CCCCC1)C(=O)C1=CC2=C(SC(C(=O)[O-])=C2)S1	REAL300004589926	0	43	0.0	-76.71	357.33	9.50	-67.21
COC1=CC(C(=O)[O-])=C(Cl)C(C(=O)N(C)CC[NH+]2CCCCC2)=C1	REAL300004589927	0	47	0.0	-71.90	366.48	8.72	-63.18
CC1=C(C(=O)[O-])C=CC(F)=C1C(=O)N(C)CC[NH+]1CCCCC1	REAL300004589928	0	46	0.0	-63.18	360.28	9.76	-53.42
CN(CC[NH+]1CCCCC1)C(=O)C1=CC2=C(C(=O)[O-])C=CC=C2S1	REAL300004589929	0	46	0.0	-80.77	363.13	10.26	-70.51
CN(CC[NH+]1CCCCC1)C(=O)CCC1=CC=CN=C1C(=O)[O-]	REAL300004589930	0	48	0.0	-66.73	365.57	8.88	-57.85
CN(CC[NH+]1CCCCC1)C(=O)/C=C/C1=CC=C(C(=O)[O-])C=C1	REAL300004589931	0	47	0.0	-74.70	365.97	10.61	-64.09
CN(CC[NH+]1CCCCC1)C(=O)C1(C(=O)[O-])CC2(CCC2)C1	REAL300004589932	0	50	0.0	-46.98	355.91	9.67	-37.31
CN(CC[NH+]1CCCCC1)C(=O)C1=CC2=C(N1)C(C(=O)[O-])=CS2	REAL300004589933	0	44	0.0	-64.87	353.08	8.70	-56.17
CN(CC[NH+]1CCCCC1)C(=O)C1=CC2=C(C=C(C(=O)[O-])S2)N1	REAL300004589934	0	44	0.0	-74.95	352.75	8.82	-66.13
CN(CC[NH+]1CCCCC1)C(=O)C1=CC2=C(N1)C(C(=O)[O-])=CO2	REAL300004589935	0	44	0.0	-66.46	344.43	7.84	-58.62
CC1=C(C(=O)[O-])C=CC=C1C(=O)N(C)CC[NH+]1CCCCC1	REAL300004589936	0	46	0.0	-71.66	344.74	9.60	-62.06
CN(CC[NH+]1CCCCC1)C(=O)C=CC1=CC=C(C(=O)[O-])N=C1	REAL300004589937	0	46	0.0	-76.30	361.48	8.82	-67.48
CN(CC[NH+]1CCCCC1)C(=O)[C@@H]1[C@H]2CC[C@H](O2)[C@@H]1C(=O)[O-]	REAL300004589938	0	48	0.0	-62.55	352.01	7.83	-54.72
CN(CC[NH+]1CCCCC1)C(=O)C1=CC=CC2=C(C(=O)[O-])C=CC=C12	REAL300004589939	0	49	0.0	-76.19	369.68	11.13	-65.06
CC1=CC(C(=O)[O-])=CC=C1CC(=O)N(C)CC[NH+]1CCCCC1	REAL300004589940	0	49	0.0	-80.78	373.39	10.57	-70.21
CN(CC[NH+]1CCCCC1)C(=O)CC1=CC(C(=O)[O-])=CS1	REAL300004589941	0	43	0.0	-77.46	348.23	9.23	-68.23
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CCC(NC(=O)C[N@H+]1CCCC(C(=O)[O-])C1)C1=CC=NC=C1	REAL300004590011	1	45	0.0	-48.67	337.00	7.13	-41.54
CN(CC1CC[N@H+](CC2=CC=CC=C2)C1)C(=O)C1=CC=C(C(=O)[O-])C=C1	REAL300004590074	0	50	0.0	-76.13	384.78	11.74	-64.39
CN(CC1CC[N@@H+](CC2=CC=CC=C2)C1)C(=O)C1=CC=C(C(=O)[O-])C=C1	REAL300004590074	1	50	0.0	-75.74	387.46	11.82	-63.92
CN(CC1CC[N@H+](CC2=CC=CC=C2)C1)C(=O)C1=CC=CC(OCC(=O)[O-])=C1	REAL300004590075	0	54	0.0	-77.29	418.64	12.01	-65.28
CN(CC1CC[N@@H+](CC2=CC=CC=C2)C1)C(=O)C1=CC=CC(OCC(=O)[O-])=C1	REAL300004590075	1	54	0.0	-81.64	422.50	12.11	-69.53
CN(CC1CC[N@H+](CC2=CC=CC=C2)C1)C(=O)C1=CC=CC(C(=O)[O-])=C1	REAL300004590076	0	50	0.0	-80.80	386.42	11.71	-69.09
CN(CC1CC[N@@H+](CC2=CC=CC=C2)C1)C(=O)C1=CC=CC(C(=O)[O-])=C1	REAL300004590076	1	50	0.0	-84.62	391.44	11.82	-72.80
CN(CC1CC[N@H+](CC2=CC=CC=C2)C1)C(=O)C1=CC=C(C(=O)[O-])S1	REAL300004590077	0	47	0.0	-73.65	378.36	10.82	-62.83
CN(CC1CC[N@@H+](CC2=CC=CC=C2)C1)C(=O)C1=CC=C(C(=O)[O-])S1	REAL300004590077	1	47	0.0	-73.92	378.74	10.90	-63.02
CN(CC1CC[N@H+](CC2=CC=CC=C2)C1)C(=O)C1=CC=CC(C(=O)[O-])=N1	REAL300004590078	0	49	0.0	-66.10	383.87	10.97	-55.13
CN(CC1CC[N@@H+](CC2=CC=CC=C2)C1)C(=O)C1=CC=CC(C(=O)[O-])=N1	REAL300004590078	1	49	0.0	-66.96	385.53	11.07	-55.89
CN(CC1CC[N@H+](CC2=CC=CC=C2)C1)C(=O)CCC1=CC=C(C(=O)[O-])C=C1	REAL300004590079	0	56	0.0	-78.72	434.84	13.62	-65.10
CN(CC1CC[N@@H+](CC2=CC=CC=C2)C1)C(=O)CCC1=CC=C(C(=O)[O-])C=C1	REAL300004590079	1	56	0.0	-78.80	436.33	13.71	-65.09
CN(CC1CC[N@H+](CC2=CC=CC=C2)C1)C(=O)C1=CC=NC(C(=O)[O-])=C1	REAL300004590080	0	49	0.0	-82.70	383.31	9.96	-72.74
CN(CC1CC[N@@H+](CC2=CC=CC=C2)C1)C(=O)C1=CC=NC(C(=O)[O-])=C1	REAL300004590080	1	49	0.0	-72.50	386.56	10.06	-62.44
CN(CC1CC[N@H+](CC2=CC=CC=C2)C1)C(=O)C=CC1=CC=C(C(=O)[O-])C=C1	REAL300004590081	0	54	0.0	-78.06	422.15	13.30	-64.76
CN(CC1CC[N@@H+](CC2=CC=CC=C2)C1)C(=O)C=CC1=CC=C(C(=O)[O-])C=C1	REAL300004590081	1	54	0.0	-78.37	423.21	13.27	-65.10
CN(CC1CC[N@H+](CC2=CC=CC=C2)C1)C(=O)C1=CC(C(=O)[O-])=CC([N+](=O)[O-])=C1	REAL300004590082	0	52	0.0	-73.62	414.27	12.42	-61.20
CN(CC1CC[N@@H+](CC2=CC=CC=C2)C1)C(=O)C1=CC(C(=O)[O-])=CC([N+](=O)[O-])=C1	REAL300004590082	1	52	0.0	-76.78	418.92	12.50	-64.28
CN(CC1CC[N@H+](CC2=CC=CC=C2)C1)C(=O)C1=CC(C(=O)[O-])=CC([N+](=O)[O-])=C1	REAL300004590083	0	52	0.0	-73.62	414.27	12.42	-61.20
CN(CC1CC[N@@H+](CC2=CC=CC=C2)C1)C(=O)C1=CC(C(=O)[O-])=CC([N+](=O)[O-])=C1	REAL300004590083	1	52	0.0	-76.78	418.92	12.50	-64.28
CN(CC1CC[N@H+](CC2=CC=CC=C2)C1)C(=O)C1=CC=C(C(=O)[O-])O1	REAL300004590084	0	47	0.0	-68.13	372.92	10.57	-57.56
CN(CC1CC[N@@H+](CC2=CC=CC=C2)C1)C(=O)C1=CC=C(C(=O)[O-])O1	REAL300004590084	1	47	0.0	-68.05	374.10	10.65	-57.40
CN(CC1CC[N@H+](CC2=CC=CC=C2)C1)C(=O)CCC1=CC=CC=C1C(=O)[O-]	REAL300004590085	0	56	0.0	-67.77	425.90	13.35	-54.42
CN(CC1CC[N@@H+](CC2=CC=CC=C2)C1)C(=O)CCC1=CC=CC=C1C(=O)[O-]	REAL300004590085	1	56	0.0	-73.11	427.42	13.42	-59.69
CN(CC1CC[N@H+](CC2=CC=CC=C2)C1)C(=O)CC1=CC=CC(C(=O)[O-])=C1	REAL300004590086	0	53	0.0	-78.35	413.83	12.80	-65.55
CN(CC1CC[N@@H+](CC2=CC=CC=C2)C1)C(=O)CC1=CC=CC(C(=O)[O-])=C1	REAL300004590086	1	53	0.0	-77.42	414.80	12.88	-64.54
CN(CC1CC[N@H+](CC2=CC=CC=C2)C1)C(=O)C1(C(=O)[O-])CC1	REAL300004590087	0	47	0.0	-62.18	364.16	10.42	-51.76
CN(CC1CC[N@@H+](CC2=CC=CC=C2)C1)C(=O)C1(C(=O)[O-])CC1	REAL300004590087	1	47	0.0	-62.19	362.57	10.35	-51.84
CN(CC1CC[N@H+](CC2=CC=CC=C2)C1)C(=O)C1(C(=O)[O-])CC1	REAL300004590088	0	47	0.0	-62.18	364.16	10.42	-51.76
CN(CC1CC[N@@H+](CC2=CC=CC=C2)C1)C(=O)C1(C(=O)[O-])CC1	REAL300004590088	1	47	0.0	-62.19	362.57	10.35	-51.84
CN(CC1CC[N@H+](CC2=CC=CC=C2)C1)C(=O)C1CCCC(C(=O)[O-])C1	REAL300004590089	0	56	0.0	-78.75	408.84	12.05	-66.70
CN(CC1CC[N@@H+](CC2=CC=CC=C2)C1)C(=O)C1CCCC(C(=O)[O-])C1	REAL300004590089	1	56	0.0	-78.36	410.16	12.10	-66.26
CN(CC1CC[N@H+](CC2=CC=CC=C2)C1)C(=O)C1=CC=C(C(=O)[O-])N=C1	REAL300004590090	0	49	0.0	-78.69	383.22	9.95	-68.74
CN(CC1CC[N@@H+](CC2=CC=CC=C2)C1)C(=O)C1=CC=C(C(=O)[O-])N=C1	REAL300004590090	1	49	0.0	-78.57	384.16	10.03	-68.54
CN(CC1CC[N@H+](CC2=CC=CC=C2)C1)C(=O)C1=CC=C(C(=O)[O-])C=N1	REAL300004590091	0	49	0.0	-68.14	383.83	11.00	-57.14
CN(CC1CC[N@@H+](CC2=CC=CC=C2)C1)C(=O)C1=CC=C(C(=O)[O-])C=N1	REAL300004590091	1	49	0.0	-68.87	386.68	11.06	-57.81
CN(CC1CC[N@H+](CC2=CC=CC=C2)C1)C(=O)CC(C)(C)CC(=O)[O-]	REAL300004590092	0	55	0.0	-71.70	397.92	11.56	-60.14
CN(CC1CC[N@@H+](CC2=CC=CC=C2)C1)C(=O)CC(C)(C)CC(=O)[O-]	REAL300004590092	1	55	0.0	-71.61	399.43	11.66	-59.95
CN(CC1CC[N@H+](CC2=CC=CC=C2)C1)C(=O)C1=CC=C(C(=O)[O-])C=C1F	REAL300004590093	0	50	0.0	-75.23	393.22	11.82	-63.41
CN(CC1CC[N@@H+](CC2=CC=CC=C2)C1)C(=O)C1=CC=C(C(=O)[O-])C=C1F	REAL300004590093	1	50	0.0	-76.66	397.14	11.89	-64.77
CN(CC1CC[N@H+](CC2=CC=CC=C2)C1)C(=O)C1=CN=C(C(=O)[O-])C=N1	REAL300004590094	0	48	0.0	-70.71	379.43	9.14	-61.57
CN(CC1CC[N@@H+](CC2=CC=CC=C2)C1)C(=O)C1=CN=C(C(=O)[O-])C=N1	REAL300004590094	1	48	0.0	-71.42	383.14	9.24	-62.18
CN(CC1CC[N@H+](CC2=CC=CC=C2)C1)C(=O)[C@H]1CC[C@H](C(=O)[O-])CC1	REAL300004590095	0	56	0.0	-73.16	408.06	12.04	-61.12
CN(CC1CC[N@@H+](CC2=CC=CC=C2)C1)C(=O)[C@H]1CC[C@H](C(=O)[O-])CC1	REAL300004590095	1	56	0.0	-73.62	412.11	12.17	-61.45
CN(CC1CC[N@H+](CC2=CC=CC=C2)C1)C(=O)C1CCC(C(=O)[O-])CC1	REAL300004590096	0	56	0.0	-73.91	411.54	12.14	-61.77
CN(CC1CC[N@@H+](CC2=CC=CC=C2)C1)C(=O)C1CCC(C(=O)[O-])CC1	REAL300004590096	1	56	0.0	-74.45	403.85	12.05	-62.40
CN(CC1CC[N@H+](CC2=CC=CC=C2)C1)C(=O)CC1=CC=C(C(=O)[O-])C=C1	REAL300004590097	0	53	0.0	-83.87	415.81	12.79	-71.08
CN(CC1CC[N@@H+](CC2=CC=CC=C2)C1)C(=O)CC1=CC=C(C(=O)[O-])C=C1	REAL300004590097	1	53	0.0	-82.13	414.93	12.90	-69.23
CN(CC1CC[N@H+](CC2=CC=CC=C2)C1)C(=O)CN1C=C(C(=O)[O-])N=N1	REAL300004590098	0	49	0.0	-83.36	390.58	8.74	-74.62
CN(CC1CC[N@@H+](CC2=CC=CC=C2)C1)C(=O)CN1C=C(C(=O)[O-])N=N1	REAL300004590098	1	49	0.0	-85.95	393.68	8.77	-77.18
CC1=NC(C(=O)N(C)CC2CC[N@H+](CC3=CC=CC=C3)C2)=CC=C1C(=O)[O-]	REAL300004590099	0	52	0.0	-68.36	399.82	11.48	-56.88
CC1=NC(C(=O)N(C)CC2CC[N@@H+](CC3=CC=CC=C3)C2)=CC=C1C(=O)[O-]	REAL300004590099	1	52	0.0	-68.05	401.14	11.59	-56.46
CN(CC1CC[N@H+](CC2=CC=CC=C2)C1)C(=O)C1=CC=C(C(=O)[O-])C=C1	REAL300004590100	0	50	0.0	-76.13	384.78	11.74	-64.39
CN(CC1CC[N@@H+](CC2=CC=CC=C2)C1)C(=O)C1=CC=C(C(=O)[O-])C=C1	REAL300004590100	1	50	0.0	-75.74	387.46	11.82	-63.92
CN(CC1CC[N@H+](CC2=CC=CC=C2)C1)C(=O)[C@H]1CC[C@@H](C(=O)[O-])C1	REAL300004590101	0	53	0.0	-77.11	392.47	11.53	-65.58
CN(CC1CC[N@@H+](CC2=CC=CC=C2)C1)C(=O)[C@H]1CC[C@@H](C(=O)[O-])C1	REAL300004590101	1	53	0.0	-80.72	398.22	11.63	-69.09
CN(CC1CC[N@H+](CC2=CC=CC=C2)C1)C(=O)C1=CC=CC(CC(=O)[O-])=C1	REAL300004590102	0	53	0.0	-77.39	408.55	12.47	-64.92
CN(CC1CC[N@@H+](CC2=CC=CC=C2)C1)C(=O)C1=CC=CC(CC(=O)[O-])=C1	REAL300004590102	1	53	0.0	-79.99	413.60	12.60	-67.39
CN(CC1CC[N@H+](CC2=CC=CC=C2)C1)C(=O)C1=C(CC(=O)[O-])OC=C1	REAL300004590103	0	50	0.0	-74.86	387.41	10.66	-64.20
CN(CC1CC[N@@H+](CC2=CC=CC=C2)C1)C(=O)C1=C(CC(=O)[O-])OC=C1	REAL300004590103	1	50	0.0	-75.84	391.40	10.84	-65.00
CC1=COC(CC(=O)[O-])=C1C(=O)N(C)CC1CC[N@H+](CC2=CC=CC=C2)C1	REAL300004590104	0	53	0.0	-64.57	413.05	11.47	-53.10
CC1=COC(CC(=O)[O-])=C1C(=O)N(C)CC1CC[N@@H+](CC2=CC=CC=C2)C1	REAL300004590104	1	53	0.0	-71.88	419.92	11.72	-60.16
CN(CC1CC[N@H+](CC2=CC=CC=C2)C1)C(=O)C1=CC(C(=O)[O-])=CC=N1	REAL300004590105	0	49	0.0	-73.21	384.03	11.03	-62.18
CN(CC1CC[N@@H+](CC2=CC=CC=C2)C1)C(=O)C1=CC(C(=O)[O-])=CC=N1	REAL300004590105	1	49	0.0	-72.73	385.01	11.10	-61.63
CN(CC1CC[N@H+](CC2=CC=CC=C2)C1)C(=O)C12CC(C(=O)[O-])(C1)C2	REAL300004590106	0	51	0.0	-75.02	387.41	11.42	-63.60
CN(CC1CC[N@@H+](CC2=CC=CC=C2)C1)C(=O)C12CC(C(=O)[O-])(C1)C2	REAL300004590106	1	51	0.0	-73.91	387.80	11.55	-62.36
CN(CC1CC[N@H+](CC2=CC=CC=C2)C1)C(=O)C1(C(=O)[O-])CCC1	REAL300004590107	0	50	0.0	-62.94	372.31	10.83	-52.11
CN(CC1CC[N@@H+](CC2=CC=CC=C2)C1)C(=O)C1(C(=O)[O-])CCC1	REAL300004590107	1	50	0.0	-62.79	369.91	10.68	-52.11
CN(CC1CC[N@H+](CC2=CC=CC=C2)C1)C(=O)C(C)(C)C(=O)[O-]	REAL300004590108	0	49	0.0	-78.67	361.71	10.78	-67.89
CN(CC1CC[N@@H+](CC2=CC=CC=C2)C1)C(=O)C(C)(C)C(=O)[O-]	REAL300004590108	1	49	0.0	-75.07	361.09	10.76	-64.31
CN(CC1CC[N@H+](CC2=CC=CC=C2)C1)C(=O)CC1CCC(C(=O)[O-])CC1	REAL300004590109	0	59	0.0	-77.29	433.57	13.07	-64.22
CN(CC1CC[N@@H+](CC2=CC=CC=C2)C1)C(=O)CC1CCC(C(=O)[O-])CC1	REAL300004590109	1	59	0.0	-67.71	426.73	12.90	-54.81
CN(CC1CC[N@H+](CC2=CC=CC=C2)C1)C(=O)C12CCC(C(=O)[O-])(CC1)C2	REAL300004590110	0	57	0.0	-79.78	413.23	12.21	-67.57
CN(CC1CC[N@@H+](CC2=CC=CC=C2)C1)C(=O)C12CCC(C(=O)[O-])(CC1)C2	REAL300004590110	1	57	0.0	-81.91	416.95	12.16	-69.75
CN(CC1CC[N@H+](CC2=CC=CC=C2)C1)C(=O)C12CCC(C(=O)[O-])(CC1)CC2	REAL300004590111	0	60	0.0	-78.60	424.44	12.46	-66.14
CN(CC1CC[N@@H+](CC2=CC=CC=C2)C1)C(=O)C12CCC(C(=O)[O-])(CC1)CC2	REAL300004590111	1	60	0.0	-78.54	424.80	12.45	-66.09
CN(CC1CC[N@H+](CC2=CC=CC=C2)C1)C(=O)CC(C)(C)CC(=O)[O-]	REAL300004590112	0	55	0.0	-71.70	397.92	11.56	-60.14
CN(CC1CC[N@@H+](CC2=CC=CC=C2)C1)C(=O)CC(C)(C)CC(=O)[O-]	REAL300004590112	1	55	0.0	-71.61	399.43	11.66	-59.95
CN(CC1CC[N@H+](CC2=CC=CC=C2)C1)C(=O)CCCC(=O)[O-]	REAL300004590113	0	49	0.0	-74.07	376.01	10.74	-63.33
CN(CC1CC[N@@H+](CC2=CC=CC=C2)C1)C(=O)CCCC(=O)[O-]	REAL300004590113	1	49	0.0	-73.69	376.80	10.81	-62.88
CC(CC(=O)[O-])CC(=O)N(C)CC1CC[N@H+](CC2=CC=CC=C2)C1	REAL300004590114	0	52	0.0	-75.13	390.55	11.17	-63.96
CC(CC(=O)[O-])CC(=O)N(C)CC1CC[N@@H+](CC2=CC=CC=C2)C1	REAL300004590114	1	52	0.0	-73.35	389.67	11.27	-62.08
CN(CC1CC[N@H+](CC2=CC=CC=C2)C1)C(=O)C1=CC=NC2=C(C(=O)[O-])C=NN21	REAL300004590115	0	52	0.0	-87.78	417.93	10.77	-77.01
CN(CC1CC[N@@H+](CC2=CC=CC=C2)C1)C(=O)C1=CC=NC2=C(C(=O)[O-])C=NN21	REAL300004590115	1	52	0.0	-93.33	421.05	10.85	-82.48
CN(CC1CC[N@H+](CC2=CC=CC=C2)C1)C(=O)C1=NOC(C(=O)[O-])=C1	REAL300004590116	0	46	0.0	-66.72	367.62	9.97	-56.75
CN(CC1CC[N@@H+](CC2=CC=CC=C2)C1)C(=O)C1=NOC(C(=O)[O-])=C1	REAL300004590116	1	46	0.0	-66.59	368.57	10.05	-56.54
CN(CC1CC[N@H+](CC2=CC=CC=C2)C1)C(=O)C1(C(=O)[O-])CCCC1	REAL300004590117	0	53	0.0	-61.90	387.02	11.18	-50.72
CN(CC1CC[N@@H+](CC2=CC=CC=C2)C1)C(=O)C1(C(=O)[O-])CCCC1	REAL300004590117	1	53	0.0	-66.61	387.61	11.26	-55.35
CC1=C(C(=O)N(C)CC2CC[N@H+](CC3=CC=CC=C3)C2)C=C(C(=O)[O-])O1	REAL300004590118	0	50	0.0	-71.15	388.22	11.05	-60.10
CC1=C(C(=O)N(C)CC2CC[N@@H+](CC3=CC=CC=C3)C2)C=C(C(=O)[O-])O1	REAL300004590118	1	50	0.0	-72.27	393.62	11.07	-61.20
CC1=C(C(=O)[O-])OC(C(=O)N(C)CC2CC[N@H+](CC3=CC=CC=C3)C2)=C1	REAL300004590119	0	50	0.0	-68.00	393.33	11.14	-56.86
CC1=C(C(=O)[O-])OC(C(=O)N(C)CC2CC[N@@H+](CC3=CC=CC=C3)C2)=C1	REAL300004590119	1	50	0.0	-68.53	394.70	11.23	-57.30
CN(CC1CC[N@H+](CC2=CC=CC=C2)C1)C(=O)CN1C=C(C(=O)[O-])C=N1	REAL300004590120	0	50	0.0	-81.50	398.08	10.17	-71.33
CN(CC1CC[N@@H+](CC2=CC=CC=C2)C1)C(=O)CN1C=C(C(=O)[O-])C=N1	REAL300004590120	1	50	0.0	-79.94	396.98	10.31	-69.63
CN(CC1CC[N@H+](CC2=CC=CC=C2)C1)C(=O)C1=CC=C(C=CC(=O)[O-])O1	REAL300004590121	0	51	0.0	-70.71	406.27	11.78	-58.93
CN(CC1CC[N@@H+](CC2=CC=CC=C2)C1)C(=O)C1=CC=C(C=CC(=O)[O-])O1	REAL300004590121	1	51	0.0	-70.70	407.09	11.88	-58.82
CN(CC1CC[N@H+](CC2=CC=CC=C2)C1)C(=O)C1(C(=O)[O-])CC2(CCC2)C1	REAL300004590122	0	57	0.0	-56.48	415.05	12.37	-44.11
CN(CC1CC[N@@H+](CC2=CC=CC=C2)C1)C(=O)C1(C(=O)[O-])CC2(CCC2)C1	REAL300004590122	1	57	0.0	-61.06	420.09	12.47	-48.59
CN(CC1CC[N@H+](CC2=CC=CC=C2)C1)C(=O)C1=CC=C(OCC(=O)[O-])C=C1	REAL300004590123	0	54	0.0	-74.77	415.78	12.04	-62.73
CN(CC1CC[N@@H+](CC2=CC=CC=C2)C1)C(=O)C1=CC=C(OCC(=O)[O-])C=C1	REAL300004590123	1	54	0.0	-74.64	418.47	12.10	-62.54
CN(CC1CC[N@H+](CC2=CC=CC=C2)C1)C(=O)CCSCC(=O)[O-]	REAL300004590124	0	50	0.0	-71.50	398.60	11.32	-60.18
CN(CC1CC[N@@H+](CC2=CC=CC=C2)C1)C(=O)CCSCC(=O)[O-]	REAL300004590124	1	50	0.0	-71.51	400.09	11.41	-60.10
CN(CC1CC[N@H+](CC2=CC=CC=C2)C1)C(=O)C1=CC=C(C(=O)[O-])C=N1	REAL300004590125	0	49	0.0	-68.14	383.83	11.00	-57.14
CN(CC1CC[N@@H+](CC2=CC=CC=C2)C1)C(=O)C1=CC=C(C(=O)[O-])C=N1	REAL300004590125	1	49	0.0	-68.87	386.68	11.06	-57.81
CN(CC1CC[N@H+](CC2=CC=CC=C2)C1)C(=O)COCC(=O)[O-]	REAL300004590126	0	47	0.0	-78.32	370.07	9.99	-68.33
CN(CC1CC[N@@H+](CC2=CC=CC=C2)C1)C(=O)COCC(=O)[O-]	REAL300004590126	1	47	0.0	-76.23	369.20	9.99	-66.24
CN(CC1CC[N@H+](CC2=CC=CC=C2)C1)C(=O)C1=CC(C(=O)[O-])=NN1C	REAL300004590127	0	50	0.0	-77.19	386.96	9.48	-67.71
CN(CC1CC[N@@H+](CC2=CC=CC=C2)C1)C(=O)C1=CC(C(=O)[O-])=NN1C	REAL300004590127	1	50	0.0	-77.31	390.31	9.53	-67.78
C[C@@H]1C[C@H](C(=O)N(C)CC2CC[N@H+](CC3=CC=CC=C3)C2)O[C@H]1C(=O)[O-]	REAL300004590128	0	54	0.0	-81.27	408.13	11.40	-69.87
C[C@@H]1C[C@H](C(=O)N(C)CC2CC[N@@H+](CC3=CC=CC=C3)C2)O[C@H]1C(=O)[O-]	REAL300004590128	1	54	0.0	-73.42	410.61	11.50	-61.92
CN(CC1CC[N@H+](CC2=CC=CC=C2)C1)C(=O)C(C)(C)CCC(=O)[O-]	REAL300004590129	0	55	0.0	-79.03	399.67	11.11	-67.92
CN(CC1CC[N@@H+](CC2=CC=CC=C2)C1)C(=O)C(C)(C)CCC(=O)[O-]	REAL300004590129	1	55	0.0	-76.67	398.52	11.23	-65.44
CN(CC1CC[N@H+](CC2=CC=CC=C2)C1)C(=O)C1=CC=C(CC(=O)[O-])C=C1	REAL300004590130	0	53	0.0	-71.28	406.95	12.52	-58.76
CN(CC1CC[N@@H+](CC2=CC=CC=C2)C1)C(=O)C1=CC=C(CC(=O)[O-])C=C1	REAL300004590130	1	53	0.0	-70.51	409.61	12.60	-57.91
CN(CC1CC[N@H+](CC2=CC=CC=C2)C1)C(=O)C1=CC=C(C=CC(=O)[O-])C=C1	REAL300004590131	0	54	0.0	-76.88	416.85	13.03	-63.85
CN(CC1CC[N@@H+](CC2=CC=CC=C2)C1)C(=O)C1=CC=C(C=CC(=O)[O-])C=C1	REAL300004590131	1	54	0.0	-78.77	420.22	13.14	-65.63
CN(CC1CC[N@H+](CC2=CC=CC=C2)C1)C(=O)C=CC1=CC(C(=O)[O-])=CO1	REAL300004590132	0	51	0.0	-74.77	407.35	11.53	-63.24
CN(CC1CC[N@@H+](CC2=CC=CC=C2)C1)C(=O)C=CC1=CC(C(=O)[O-])=CO1	REAL300004590132	1	51	0.0	-75.49	408.85	11.47	-64.02
CN(CC1CC[N@H+](CC2=CC=CC=C2)C1)C(=O)C1=CC=CC=C1CCC(=O)[O-]	REAL300004590133	0	56	0.0	-70.58	423.10	13.13	-57.45
CN(CC1CC[N@@H+](CC2=CC=CC=C2)C1)C(=O)C1=CC=CC=C1CCC(=O)[O-]	REAL300004590133	1	56	0.0	-69.68	424.37	13.29	-56.39
CN(CC1CC[N@H+](CC2=CC=CC=C2)C1)C(=O)COCC1=C(C(=O)[O-])N=CO1	REAL300004590134	0	53	0.0	-83.75	421.54	7.80	-75.95
CN(CC1CC[N@@H+](CC2=CC=CC=C2)C1)C(=O)COCC1=C(C(=O)[O-])N=CO1	REAL300004590134	1	53	0.0	-83.51	423.03	7.87	-75.64
CN(CC1CC[N@H+](CC2=CC=CC=C2)C1)C(=O)C=CC1=CC=C(C(=O)[O-])O1	REAL300004590135	0	51	0.0	-72.97	408.92	11.90	-61.07
CN(CC1CC[N@@H+](CC2=CC=CC=C2)C1)C(=O)C=CC1=CC=C(C(=O)[O-])O1	REAL300004590135	1	51	0.0	-73.16	410.03	12.00	-61.16
CN(CC1CC[N@H+](CC2=CC=CC=C2)C1)C(=O)[C@H]1CC[C@@H](C(=O)[O-])C1	REAL300004590136	0	53	0.0	-77.11	392.47	11.53	-65.58
CN(CC1CC[N@@H+](CC2=CC=CC=C2)C1)C(=O)[C@H]1CC[C@@H](C(=O)[O-])C1	REAL300004590136	1	53	0.0	-80.72	398.22	11.63	-69.09
CC1=CC=C(C(=O)N(C)CC2CC[N@H+](CC3=CC=CC=C3)C2)C=C1C(=O)[O-]	REAL300004590137	0	53	0.0	-78.17	404.23	12.27	-65.90
CC1=CC=C(C(=O)N(C)CC2CC[N@@H+](CC3=CC=CC=C3)C2)C=C1C(=O)[O-]	REAL300004590137	1	53	0.0	-84.13	407.41	12.38	-71.75
CN(CC1CC[N@H+](CC2=CC=CC=C2)C1)C(=O)C1=CN=CC(C(=O)[O-])=C1	REAL300004590138	0	49	0.0	-74.82	381.49	9.84	-64.98
CN(CC1CC[N@@H+](CC2=CC=CC=C2)C1)C(=O)C1=CN=CC(C(=O)[O-])=C1	REAL300004590138	1	49	0.0	-67.50	383.45	10.04	-57.46
CC1=NC=C(C(=O)[O-])C=C1C(=O)N(C)CC1CC[N@H+](CC2=CC=CC=C2)C1	REAL300004590139	0	52	0.0	-70.43	402.00	10.59	-59.84
CC1=NC=C(C(=O)[O-])C=C1C(=O)N(C)CC1CC[N@@H+](CC2=CC=CC=C2)C1	REAL300004590139	1	52	0.0	-68.00	405.22	10.66	-57.34
CN(CC1CC[N@H+](CC2=CC=CC=C2)C1)C(=O)CN1C=CC(C(=O)[O-])=N1	REAL300004590140	0	50	0.0	-87.28	394.90	10.24	-77.04
CN(CC1CC[N@@H+](CC2=CC=CC=C2)C1)C(=O)CN1C=CC(C(=O)[O-])=N1	REAL300004590140	1	50	0.0	-86.56	396.35	10.35	-76.21
CN(CC1CC[N@H+](CC2=CC=CC=C2)C1)C(=O)CCCN1C=CC(C(=O)[O-])=N1	REAL300004590141	0	56	0.0	-88.38	438.45	11.67	-76.71
CN(CC1CC[N@@H+](CC2=CC=CC=C2)C1)C(=O)CCCN1C=CC(C(=O)[O-])=N1	REAL300004590141	1	56	0.0	-93.01	440.83	11.67	-81.34
CN(CC1CC[N@H+](CC2=CC=CC=C2)C1)C(=O)[C@H]1CC[C@H]1C(=O)[O-]	REAL300004590142	0	50	0.0	-59.62	377.50	10.89	-48.73
CN(CC1CC[N@@H+](CC2=CC=CC=C2)C1)C(=O)[C@H]1CC[C@H]1C(=O)[O-]	REAL300004590142	1	50	0.0	-75.70	375.89	12.06	-63.64
CN(CC1CC[N@H+](CC2=CC=CC=C2)C1)C(=O)[C@H]1CC[C@@H](CCC(=O)[O-])O1	REAL300004590143	0	57	0.0	-79.60	430.96	11.91	-67.69
CN(CC1CC[N@@H+](CC2=CC=CC=C2)C1)C(=O)[C@H]1CC[C@@H](CCC(=O)[O-])O1	REAL300004590143	1	57	0.0	-70.74	431.72	11.91	-58.83
CN(CC1CC[N@H+](CC2=CC=CC=C2)C1)C(=O)CC[C@@H]1C[C@H](C(=O)[O-])CO1	REAL300004590144	0	57	0.0	-75.51	432.35	10.87	-64.64
CN(CC1CC[N@@H+](CC2=CC=CC=C2)C1)C(=O)CC[C@@H]1C[C@H](C(=O)[O-])CO1	REAL300004590144	1	57	0.0	-73.63	431.78	11.00	-62.63
CN(CC1CC[N@H+](CC2=CC=CC=C2)C1)C(=O)[C@H]1CC[C@H]1C(=O)[O-]	REAL300004590145	0	50	0.0	-59.62	377.50	10.89	-48.73
CN(CC1CC[N@@H+](CC2=CC=CC=C2)C1)C(=O)[C@H]1CC[C@H]1C(=O)[O-]	REAL300004590145	1	50	0.0	-75.70	375.89	12.06	-63.64
CN(CC1CC[N@H+](CC2=CC=CC=C2)C1)C(=O)[C@H]1C[C@H]1C(=O)[O-]	REAL300004590146	0	47	0.0	-68.29	363.68	10.52	-57.77
CN(CC1CC[N@@H+](CC2=CC=CC=C2)C1)C(=O)[C@H]1C[C@H]1C(=O)[O-]	REAL300004590146	1	47	0.0	-73.89	361.02	11.49	-62.40
CC1=C(C(=O)N(C)CC2CC[N@H+](CC3=CC=CC=C3)C2)OC(C(=O)[O-])=C1	REAL300004590147	0	50	0.0	-68.79	390.90	11.24	-57.55
CC1=C(C(=O)N(C)CC2CC[N@@H+](CC3=CC=CC=C3)C2)OC(C(=O)[O-])=C1	REAL300004590147	1	50	0.0	-68.97	390.88	11.34	-57.63
CN(CC1CC[N@H+](CC2=CC=CC=C2)C1)C(=O)[C@@H]1C2C=CC(CC2)[C@@H]1C(=O)[O-]	REAL300004590148	0	58	0.0	-62.76	418.29	13.26	-49.50
CN(CC1CC[N@@H+](CC2=CC=CC=C2)C1)C(=O)[C@@H]1C2C=CC(CC2)[C@@H]1C(=O)[O-]	REAL300004590148	1	58	0.0	-71.47	413.58	13.56	-57.91
CCC(C(=O)[O-])C(=O)N(C)CC1CC[N@H+](CC2=CC=CC=C2)C1	REAL300004590149	0	49	0.0	-57.46	365.70	10.24	-47.22
CCC(C(=O)[O-])C(=O)N(C)CC1CC[N@@H+](CC2=CC=CC=C2)C1	REAL300004590149	1	49	0.0	-63.51	372.85	10.34	-53.17
CC(C)C(C(=O)[O-])C(=O)N(C)CC1CC[N@H+](CC2=CC=CC=C2)C1	REAL300004590150	0	52	0.0	-64.83	386.06	10.92	-53.91
CC(C)C(C(=O)[O-])C(=O)N(C)CC1CC[N@@H+](CC2=CC=CC=C2)C1	REAL300004590150	1	52	0.0	-64.30	387.08	11.03	-53.27
CN(CC1CC[N@H+](CC2=CC=CC=C2)C1)C(=O)[C@H]1CCCC[C@H]1C(=O)[O-]	REAL300004590151	0	56	0.0	-79.71	402.77	12.32	-67.39
CN(CC1CC[N@@H+](CC2=CC=CC=C2)C1)C(=O)[C@H]1CCCC[C@H]1C(=O)[O-]	REAL300004590151	1	56	0.0	-77.59	400.29	12.59	-65.00
CN(CC1CC[N@H+](CC2=CC=CC=C2)C1)C(=O)[C@@H]1C[C@H]1C(=O)[O-]	REAL300004590153	0	47	0.0	-71.70	367.40	10.60	-61.10
CN(CC1CC[N@@H+](CC2=CC=CC=C2)C1)C(=O)[C@@H]1C[C@H]1C(=O)[O-]	REAL300004590153	1	47	0.0	-73.20	366.38	10.68	-62.52
CN(CC1CC[N@H+](CC2=CC=CC=C2)C1)C(=O)C1(C(=O)[O-])CC1C1=CC=CC=C1	REAL300004590154	0	57	0.0	-69.61	434.97	13.75	-55.86
CN(CC1CC[N@@H+](CC2=CC=CC=C2)C1)C(=O)C1(C(=O)[O-])CC1C1=CC=CC=C1	REAL300004590154	1	57	0.0	-65.33	431.78	13.58	-51.75
CN(CC1CC[N@H+](CC2=CC=CC=C2)C1)C(=O)C1CC2(CC2C(=O)[O-])C1	REAL300004590155	0	54	0.0	-73.28	413.65	12.52	-60.76
CN(CC1CC[N@@H+](CC2=CC=CC=C2)C1)C(=O)C1CC2(CC2C(=O)[O-])C1	REAL300004590155	1	54	0.0	-69.32	410.62	12.51	-56.81
CN(CC1CC[N@H+](CC2=CC=CC=C2)C1)C(=O)[C@H]1C[C@@H](C(=O)[O-])C1	REAL300004590156	0	50	0.0	-72.02	380.41	11.14	-60.88
CN(CC1CC[N@@H+](CC2=CC=CC=C2)C1)C(=O)[C@H]1C[C@@H](C(=O)[O-])C1	REAL300004590156	1	50	0.0	-73.71	381.22	10.99	-62.72
CC(C)[C@@]1(C(=O)[O-])C[C@@H]1C(=O)N(C)CC1CC[N@H+](CC2=CC=CC=C2)C1	REAL300004590157	0	56	0.0	-73.74	420.69	13.08	-60.66
CC(C)[C@@]1(C(=O)[O-])C[C@@H]1C(=O)N(C)CC1CC[N@@H+](CC2=CC=CC=C2)C1	REAL300004590157	1	56	0.0	-80.15	420.48	13.33	-66.82
CC1=CC=C(C(=O)[O-])C=C1C(=O)N(C)CC1CC[N@H+](CC2=CC=CC=C2)C1	REAL300004590158	0	53	0.0	-73.78	406.79	12.38	-61.40
CC1=CC=C(C(=O)[O-])C=C1C(=O)N(C)CC1CC[N@@H+](CC2=CC=CC=C2)C1	REAL300004590158	1	53	0.0	-70.16	409.87	12.47	-57.69
CN(CC1CC[N@H+](CC2=CC=CC=C2)C1)C(=O)C1CC(C)(C(=O)[O-])C1	REAL300004590159	0	53	0.0	-73.90	390.66	11.29	-62.61
CN(CC1CC[N@@H+](CC2=CC=CC=C2)C1)C(=O)C1CC(C)(C(=O)[O-])C1	REAL300004590159	1	53	0.0	-77.21	399.97	11.58	-65.63
CN(CC1CC[N@H+](CC2=CC=CC=C2)C1)C(=O)C1=C(C(=O)[O-])SC=C1	REAL300004590160	0	47	0.0	-69.61	373.75	11.54	-58.07
CN(CC1CC[N@@H+](CC2=CC=CC=C2)C1)C(=O)C1=C(C(=O)[O-])SC=C1	REAL300004590160	1	47	0.0	-78.72	379.09	11.78	-66.94
CN(CC1CC[N@H+](CC2=CC=CC=C2)C1)C(=O)C1=CC(C(=O)[O-])=NN1	REAL300004590161	0	47	0.0	-81.46	369.79	8.57	-72.89
CN(CC1CC[N@@H+](CC2=CC=CC=C2)C1)C(=O)C1=CC(C(=O)[O-])=NN1	REAL300004590161	1	47	0.0	-80.59	369.55	8.72	-71.87
CC1=C(C(=O)[O-])C=NC=C1C(=O)N(C)CC1CC[N@H+](CC2=CC=CC=C2)C1	REAL300004590162	0	52	0.0	-72.04	394.80	10.34	-61.70
CC1=C(C(=O)[O-])C=NC=C1C(=O)N(C)CC1CC[N@@H+](CC2=CC=CC=C2)C1	REAL300004590162	1	52	0.0	-71.52	396.74	10.45	-61.07
CCCC(C(=O)[O-])C(=O)N(C)CC1CC[N@H+](CC2=CC=CC=C2)C1	REAL300004590163	0	52	0.0	-63.33	393.46	11.09	-52.24
CCCC(C(=O)[O-])C(=O)N(C)CC1CC[N@@H+](CC2=CC=CC=C2)C1	REAL300004590163	1	52	0.0	-62.72	394.98	11.29	-51.43
CC1=CC(C(=O)[O-])=CC=C1C(=O)N(C)CC1CC[N@H+](CC2=CC=CC=C2)C1	REAL300004590164	0	53	0.0	-76.70	405.16	12.39	-64.31
CC1=CC(C(=O)[O-])=CC=C1C(=O)N(C)CC1CC[N@@H+](CC2=CC=CC=C2)C1	REAL300004590164	1	53	0.0	-76.63	407.52	12.47	-64.16
CN(CC1CC[N@H+](CC2=CC=CC=C2)C1)C(=O)C1=CC=C(C(=O)[O-])C=C1Cl	REAL300004590165	0	50	0.0	-74.34	401.93	12.23	-62.11
CN(CC1CC[N@@H+](CC2=CC=CC=C2)C1)C(=O)C1=CC=C(C(=O)[O-])C=C1Cl	REAL300004590165	1	50	0.0	-75.63	405.89	12.30	-63.33
CN(CC1CC[N@H+](CC2=CC=CC=C2)C1)C(=O)C1CC2(CC(C(=O)[O-])C2)C1	REAL300004590166	0	57	0.0	-74.22	428.36	12.90	-61.32
CN(CC1CC[N@@H+](CC2=CC=CC=C2)C1)C(=O)C1CC2(CC(C(=O)[O-])C2)C1	REAL300004590166	1	57	0.0	-75.24	430.53	13.05	-62.19
COC1=CC(C(=O)[O-])=NC(C(=O)N(C)CC2CC[N@H+](CC3=CC=CC=C3)C2)=C1	REAL300004590167	0	53	0.0	-64.73	414.30	10.31	-54.42
COC1=CC(C(=O)[O-])=NC(C(=O)N(C)CC2CC[N@@H+](CC3=CC=CC=C3)C2)=C1	REAL300004590167	1	53	0.0	-64.20	418.02	10.39	-53.81
CN(CC1CC[N@H+](CC2=CC=CC=C2)C1)C(=O)C1=CC=C(C(=O)[O-])N1C	REAL300004590168	0	51	0.0	-76.84	386.88	11.00	-65.84
CN(CC1CC[N@@H+](CC2=CC=CC=C2)C1)C(=O)C1=CC=C(C(=O)[O-])N1C	REAL300004590168	1	51	0.0	-76.54	386.83	11.11	-65.43
CN(CC1CC[N@H+](CC2=CC=CC=C2)C1)C(=O)C1(C(=O)[O-])CC=CC1	REAL300004590169	0	51	0.0	-58.22	375.48	11.13	-47.09
CN(CC1CC[N@@H+](CC2=CC=CC=C2)C1)C(=O)C1(C(=O)[O-])CC=CC1	REAL300004590169	1	51	0.0	-61.48	379.56	11.15	-50.33
CN(CC1CC[N@H+](CC2=CC=CC=C2)C1)C(=O)C1=CC=C(CCC(=O)[O-])C=C1	REAL300004590170	0	56	0.0	-73.69	428.35	13.33	-60.36
CN(CC1CC[N@@H+](CC2=CC=CC=C2)C1)C(=O)C1=CC=C(CCC(=O)[O-])C=C1	REAL300004590170	1	56	0.0	-73.35	431.01	13.41	-59.94
CC1=NNC(C(=O)N(C)CC2CC[N@H+](CC3=CC=CC=C3)C2)=C1C(=O)[O-]	REAL300004590171	0	50	0.0	-68.02	391.56	8.67	-59.35
CC1=NNC(C(=O)N(C)CC2CC[N@@H+](CC3=CC=CC=C3)C2)=C1C(=O)[O-]	REAL300004590171	1	50	0.0	-62.83	394.84	8.78	-54.05
CC1=C(C(=O)[O-])C(C(=O)N(C)CC2CC[N@H+](CC3=CC=CC=C3)C2)=NN1	REAL300004590171	1	50	0.0	-74.72	384.61	10.20	-64.52
CC1=C(C(=O)[O-])C(C(=O)N(C)CC2CC[N@@H+](CC3=CC=CC=C3)C2)=NN1	REAL300004590171	1	50	0.0	-74.96	385.07	10.28	-64.68
CN(CC1CC[N@H+](CC2=CC=CC=C2)C1)C(=O)CC1(CC(=O)[O-])CC1	REAL300004590172	0	53	0.0	-67.41	398.79	11.84	-55.57
CN(CC1CC[N@@H+](CC2=CC=CC=C2)C1)C(=O)CC1(CC(=O)[O-])CC1	REAL300004590172	1	53	0.0	-70.23	403.76	11.87	-58.36
CN(CC1CC[N@H+](CC2=CC=CC=C2)C1)C(=O)C1CC2(C1)C(C(=O)[O-])C2(F)F	REAL300004590173	0	54	0.0	-74.06	418.74	13.32	-60.74
CN(CC1CC[N@@H+](CC2=CC=CC=C2)C1)C(=O)C1CC2(C1)C(C(=O)[O-])C2(F)F	REAL300004590173	1	54	0.0	-75.37	426.97	12.67	-62.70
CN(CC1CC[N@H+](CC2=CC=CC=C2)C1)C(=O)C1=CSC(C(=O)[O-])=N1	REAL300004590174	0	46	0.0	-63.65	378.54	9.86	-53.79
CN(CC1CC[N@@H+](CC2=CC=CC=C2)C1)C(=O)C1=CSC(C(=O)[O-])=N1	REAL300004590174	1	46	0.0	-64.12	379.18	9.92	-54.20
COC(C(=O)[O-])C(=O)N(C)CC1CC[N@H+](CC2=CC=CC=C2)C1	REAL300004590175	0	47	0.0	-64.50	361.82	9.47	-55.03
COC(C(=O)[O-])C(=O)N(C)CC1CC[N@@H+](CC2=CC=CC=C2)C1	REAL300004590175	1	47	0.0	-65.26	362.43	9.55	-55.71
CN(CC1CC[N@H+](CC2=CC=CC=C2)C1)C(=O)[C@@]1(C)C[C@H]1C(=O)[O-]	REAL300004590176	0	50	0.0	-53.55	370.24	10.64	-42.91
CN(CC1CC[N@@H+](CC2=CC=CC=C2)C1)C(=O)[C@@]1(C)C[C@H]1C(=O)[O-]	REAL300004590176	1	50	0.0	-77.08	380.06	11.02	-66.06
CC1=C(C(=O)N(C)CC2CC[N@H+](CC3=CC=CC=C3)C2)C=C(C(=O)[O-])S1	REAL300004590177	0	50	0.0	-69.38	397.24	11.62	-57.76
CC1=C(C(=O)N(C)CC2CC[N@@H+](CC3=CC=CC=C3)C2)C=C(C(=O)[O-])S1	REAL300004590177	1	50	0.0	-69.56	393.99	11.70	-57.86
CC1=C(C(=O)[O-])C=CC(F)=C1C(=O)N(C)CC1CC[N@H+](CC2=CC=CC=C2)C1	REAL300004590178	0	53	0.0	-71.08	417.11	12.48	-58.60
CC1=C(C(=O)[O-])C=CC(F)=C1C(=O)N(C)CC1CC[N@@H+](CC2=CC=CC=C2)C1	REAL300004590178	1	53	0.0	-71.70	420.70	12.53	-59.17
CN(CC1CC[N@H+](CC2=CC=CC=C2)C1)C(=O)CCC1=CC=CN=C1C(=O)[O-]	REAL300004590179	0	55	0.0	-79.49	424.74	11.58	-67.91
CN(CC1CC[N@@H+](CC2=CC=CC=C2)C1)C(=O)CCC1=CC=CN=C1C(=O)[O-]	REAL300004590179	1	55	0.0	-72.65	423.89	11.68	-60.97
CN(CC1CC[N@H+](CC2=CC=CC=C2)C1)C(=O)C12CC(C(=O)[O-])(C1)CO2	REAL300004590180	0	52	0.0	-69.87	397.27	10.12	-59.75
CN(CC1CC[N@@H+](CC2=CC=CC=C2)C1)C(=O)C12CC(C(=O)[O-])(C1)CO2	REAL300004590180	1	52	0.0	-69.67	396.54	10.08	-59.59
CC(C(=O)[O-])C(=O)N(C)CC1CC[N@H+](CC2=CC=CC=C2)C1	REAL300004590181	0	46	0.0	-73.26	344.90	10.39	-62.87
CC(C(=O)[O-])C(=O)N(C)CC1CC[N@@H+](CC2=CC=CC=C2)C1	REAL300004590181	1	46	0.0	-76.69	348.87	10.45	-66.24
CN(CC1CC[N@H+](CC2=CC=CC=C2)C1)C(=O)/C=C/C1=CC=C(C(=O)[O-])C=C1	REAL300004590182	0	54	0.0	-78.99	425.15	13.26	-65.73
CN(CC1CC[N@@H+](CC2=CC=CC=C2)C1)C(=O)/C=C/C1=CC=C(C(=O)[O-])C=C1	REAL300004590182	1	54	0.0	-78.31	423.95	13.39	-64.92
CC1CC1(C(=O)[O-])C(=O)N(C)CC1CC[N@H+](CC2=CC=CC=C2)C1	REAL300004590183	0	50	0.0	-61.14	380.11	10.93	-50.21
CC1CC1(C(=O)[O-])C(=O)N(C)CC1CC[N@@H+](CC2=CC=CC=C2)C1	REAL300004590183	1	50	0.0	-68.74	379.55	10.97	-57.77
CN(CC1CC[N@H+](CC2=CC=CC=C2)C1)C(=O)C1(C(=O)[O-])CC2(CCC2)C1	REAL300004590184	0	57	0.0	-56.48	415.05	12.37	-44.11
CN(CC1CC[N@@H+](CC2=CC=CC=C2)C1)C(=O)C1(C(=O)[O-])CC2(CCC2)C1	REAL300004590184	1	57	0.0	-61.06	420.09	12.47	-48.59
CN(CC1CC[N@H+](CC2=CC=CC=C2)C1)C(=O)C1=C(C(=O)[O-])C=NN1C	REAL300004590185	0	50	0.0	-78.62	396.22	9.53	-69.09
CN(CC1CC[N@@H+](CC2=CC=CC=C2)C1)C(=O)C1=C(C(=O)[O-])C=NN1C	REAL300004590185	1	50	0.0	-78.48	397.03	9.61	-68.87
CN(CC1CC[N@H+](CC2=CC=CC=C2)C1)C(=O)C1=CC2=C(N1)C(C(=O)[O-])=CS2	REAL300004590186	0	51	0.0	-70.25	409.59	11.40	-58.85
CN(CC1CC[N@@H+](CC2=CC=CC=C2)C1)C(=O)C1=CC2=C(N1)C(C(=O)[O-])=CS2	REAL300004590186	1	51	0.0	-70.37	409.45	11.48	-58.89
CN(CC1CC[N@H+](CC2=CC=CC=C2)C1)C(=O)C1=CC2=C(C=C(C(=O)[O-])S2)N1	REAL300004590187	0	51	0.0	-78.24	410.06	11.51	-66.73
CN(CC1CC[N@@H+](CC2=CC=CC=C2)C1)C(=O)C1=CC2=C(C=C(C(=O)[O-])S2)N1	REAL300004590187	1	51	0.0	-78.01	409.66	11.61	-66.40
CN(CC1CC[N@H+](CC2=CC=CC=C2)C1)C(=O)C1=CC2=C(N1)C(C(=O)[O-])=CO2	REAL300004590188	0	51	0.0	-71.21	400.77	10.53	-60.68
CN(CC1CC[N@@H+](CC2=CC=CC=C2)C1)C(=O)C1=CC2=C(N1)C(C(=O)[O-])=CO2	REAL300004590188	1	51	0.0	-71.62	402.18	10.63	-60.99
CC1=C(C(=O)[O-])C=CC=C1C(=O)N(C)CC1CC[N@H+](CC2=CC=CC=C2)C1	REAL300004590189	0	53	0.0	-76.12	401.05	12.29	-63.83
CC1=C(C(=O)[O-])C=CC=C1C(=O)N(C)CC1CC[N@@H+](CC2=CC=CC=C2)C1	REAL300004590189	1	53	0.0	-81.23	404.68	12.36	-68.87
CN(CC1CC[N@H+](CC2=CC=CC=C2)C1)C(=O)C=CC1=CC=C(C(=O)[O-])N=C1	REAL300004590190	0	53	0.0	-80.15	418.61	11.51	-68.64
CN(CC1CC[N@@H+](CC2=CC=CC=C2)C1)C(=O)C=CC1=CC=C(C(=O)[O-])N=C1	REAL300004590190	1	53	0.0	-80.61	420.11	11.45	-69.16
C=C1CCC1(C(=O)[O-])C(=O)N(C)CC1CC[N@H+](CC2=CC=CC=C2)C1	REAL300004590191	0	51	0.0	-61.21	384.39	11.19	-50.02
C=C1CCC1(C(=O)[O-])C(=O)N(C)CC1CC[N@@H+](CC2=CC=CC=C2)C1	REAL300004590191	1	51	0.0	-60.51	385.58	11.17	-49.34
CN(CC1CC[N@H+](CC2=CC=CC=C2)C1)C(=O)C1=CC(C(=O)[O-])=CS1	REAL300004590192	0	47	0.0	-83.37	377.43	10.64	-72.73
CN(CC1CC[N@@H+](CC2=CC=CC=C2)C1)C(=O)C1=CC(C(=O)[O-])=CS1	REAL300004590192	1	47	0.0	-82.80	378.42	10.73	-72.07
CN(CC1CC[N@H+](CC2=CC=CC=C2)C1)C(=O)[C@@H]1[C@H]2CC[C@H](O2)[C@@H]1C(=O)[O-]	REAL300004590193	0	55	0.0	-62.51	410.23	10.58	-51.93
CN(CC1CC[N@@H+](CC2=CC=CC=C2)C1)C(=O)[C@@H]1[C@H]2CC[C@H](O2)[C@@H]1C(=O)[O-]	REAL300004590193	1	55	0.0	-55.13	401.64	10.39	-44.74
CC(C)[C@]1(C(=O)N(C)CC2CC[N@H+](CC3=CC=CC=C3)C2)C[C@H]1C(=O)[O-]	REAL300004590194	0	56	0.0	-65.45	411.40	11.95	-53.50
CC(C)[C@]1(C(=O)N(C)CC2CC[N@@H+](CC3=CC=CC=C3)C2)C[C@H]1C(=O)[O-]	REAL300004590194	1	56	0.0	-55.58	408.85	11.72	-43.86
CC1=CC(C(=O)[O-])=CC=C1CC(=O)N(C)CC1CC[N@H+](CC2=CC=CC=C2)C1	REAL300004590195	0	56	0.0	-84.50	430.85	13.26	-71.24
CC1=CC(C(=O)[O-])=CC=C1CC(=O)N(C)CC1CC[N@@H+](CC2=CC=CC=C2)C1	REAL300004590195	1	56	0.0	-83.57	432.05	13.41	-70.16
CN(CC1CC[N@H+](CC2=CC=CC=C2)C1)C(=O)CC1=CC(C(=O)[O-])=CS1	REAL300004590196	0	50	0.0	-81.71	405.38	11.95	-69.76
CN(CC1CC[N@@H+](CC2=CC=CC=C2)C1)C(=O)CC1=CC(C(=O)[O-])=CS1	REAL300004590196	1	50	0.0	-78.05	405.89	12.04	-66.01
CN(CC1CC[N@H+](CC2=CC=CC=C2)C1)C(=O)CC1=CC=C(C(=O)[O-])C(F)=C1	REAL300004590197	0	53	0.0	-84.63	417.98	12.83	-71.80
CN(CC1CC[N@@H+](CC2=CC=CC=C2)C1)C(=O)CC1=CC=C(C(=O)[O-])C(F)=C1	REAL300004590197	1	53	0.0	-85.20	419.48	12.92	-72.28
CN(CC1CC[N@H+](CC2=CC=CC=C2)C1)C(=O)[C@H]1[C@@H](C(=O)[O-])C1(C)C	REAL300004590198	0	53	0.0	-52.89	392.01	11.41	-41.48
CN(CC1CC[N@@H+](CC2=CC=CC=C2)C1)C(=O)[C@H]1[C@@H](C(=O)[O-])C1(C)C	REAL300004590198	1	53	0.0	-52.87	391.01	11.46	-41.41
CN(CC1CC[N@H+](CC2=CC=CC=C2)C1)C(=O)C12CCC(C(=O)[O-])(CC1)CC2	REAL300004590199	0	60	0.0	-78.60	424.44	12.46	-66.14
CN(CC1CC[N@@H+](CC2=CC=CC=C2)C1)C(=O)C12CCC(C(=O)[O-])(CC1)CC2	REAL300004590199	1	60	0.0	-78.54	424.80	12.45	-66.09
C[NH+]1CCC(CNC(=O)C2=CC=C(C(=O)[O-])C=C2)(C2=CC=CC=C2)CC1	REAL300004590200	0	50	0.0	-78.23	380.21	10.44	-67.79
C[NH+]1CCC(CNC(=O)C2=CC=CC(OCC(=O)[O-])=C2)(C2=CC=CC=C2)CC1	REAL300004590201	0	54	0.0	-84.23	411.26	10.71	-73.52
C[NH+]1CCC(CNC(=O)C2=CC=CC(C(=O)[O-])=C2)(C2=CC=CC=C2)CC1	REAL300004590202	0	50	0.0	-85.72	380.06	10.44	-75.28
C[NH+]1CCC(CNC(=O)C2=CC=C(C(=O)[O-])S2)(C2=CC=CC=C2)CC1	REAL300004590203	0	47	0.0	-72.36	374.40	9.64	-62.72
C[NH+]1CCC(CNC(=O)C2=CC=CC(C(=O)[O-])=N2)(C2=CC=CC=C2)CC1	REAL300004590204	0	49	0.0	-68.99	378.22	8.74	-60.25
C[NH+]1CCC(CNC(=O)CCC2=CC=C(C(=O)[O-])C=C2)(C2=CC=CC=C2)CC1	REAL300004590205	0	56	0.0	-81.86	426.01	11.94	-69.92
C[NH+]1CCC(CNC(=O)C2=CC=NC(C(=O)[O-])=C2)(C2=CC=CC=C2)CC1	REAL300004590206	0	49	0.0	-88.99	376.27	8.67	-80.32
C[NH+]1CCC(CNC(=O)C=CC2=CC=C(C(=O)[O-])C=C2)(C2=CC=CC=C2)CC1	REAL300004590207	0	54	0.0	-81.10	414.47	11.64	-69.46
C[NH+]1CCC(CNC(=O)C2=CC(C(=O)[O-])=CC([N+](=O)[O-])=C2)(C2=CC=CC=C2)CC1	REAL300004590208	0	52	0.0	-75.92	408.12	11.12	-64.80
C[NH+]1CCC(CNC(=O)C2=CC(C(=O)[O-])=CC([N+](=O)[O-])=C2)(C2=CC=CC=C2)CC1	REAL300004590209	0	52	0.0	-75.92	408.12	11.12	-64.80
C[NH+]1CCC(CNC(=O)C2=CC=C(C(=O)[O-])O2)(C2=CC=CC=C2)CC1	REAL300004590210	0	47	0.0	-68.65	366.61	8.83	-59.82
C[NH+]1CCC(CNC(=O)CCC2=CC=CC=C2C(=O)[O-])(C2=CC=CC=C2)CC1	REAL300004590211	0	56	0.0	-67.37	417.57	11.68	-55.69
C[NH+]1CCC(CNC(=O)CC2=CC=CC(C(=O)[O-])=C2)(C2=CC=CC=C2)CC1	REAL300004590212	0	53	0.0	-89.55	404.71	11.14	-78.41
C[NH+]1CCC(CNC(=O)C2(C(=O)[O-])CC2)(C2=CC=CC=C2)CC1	REAL300004590213	0	47	0.0	-57.02	352.65	9.02	-48.00
C[NH+]1CCC(CNC(=O)C2(C(=O)[O-])CC2)(C2=CC=CC=C2)CC1	REAL300004590214	0	47	0.0	-57.02	352.65	9.02	-48.00
C[NH+]1CCC(CNC(=O)C2CCCC(C(=O)[O-])C2)(C2=CC=CC=C2)CC1	REAL300004590215	0	56	0.0	-84.60	399.10	10.51	-74.09
C[NH+]1CCC(CNC(=O)C2=CC=C(C(=O)[O-])N=C2)(C2=CC=CC=C2)CC1	REAL300004590216	0	49	0.0	-77.98	375.92	8.68	-69.30
C[NH+]1CCC(CNC(=O)C2=CC=C(C(=O)[O-])C=N2)(C2=CC=CC=C2)CC1	REAL300004590217	0	49	0.0	-69.28	377.86	8.71	-60.57
C[NH+]1CCC(CNC(=O)CC(C)(C)CC(=O)[O-])(C2=CC=CC=C2)CC1	REAL300004590218	0	55	0.0	-75.73	389.20	9.90	-65.83
C[NH+]1CCC(CNC(=O)C2=CC=C(C(=O)[O-])C=C2F)(C2=CC=CC=C2)CC1	REAL300004590219	0	50	0.0	-77.73	384.62	10.54	-67.19
C[NH+]1CCC(CNC(=O)C2=CN=C(C(=O)[O-])C=N2)(C2=CC=CC=C2)CC1	REAL300004590220	0	48	0.0	-72.26	373.17	6.84	-65.42
C[NH+]1CCC(CNC(=O)[C@H]2CC[C@H](C(=O)[O-])CC2)(C2=CC=CC=C2)CC1	REAL300004590221	0	56	0.0	-76.78	406.58	10.68	-66.10
C[NH+]1CCC(CNC(=O)C2CCC(C(=O)[O-])CC2)(C2=CC=CC=C2)CC1	REAL300004590222	0	56	0.0	-77.62	406.16	10.69	-66.93
C[NH+]1CCC(CNC(=O)CC2=CC=C(C(=O)[O-])C=C2)(C2=CC=CC=C2)CC1	REAL300004590223	0	53	0.0	-87.28	404.71	11.15	-76.13
C[NH+]1CCC(CNC(=O)CN2C=C(C(=O)[O-])N=N2)(C2=CC=CC=C2)CC1	REAL300004590224	0	49	0.0	-88.01	381.85	7.11	-80.90
CC1=NC(C(=O)NCC2(C3=CC=CC=C3)CC[NH+](C)CC2)=CC=C1C(=O)[O-]	REAL300004590225	0	52	0.0	-69.72	393.72	9.25	-60.47
C[NH+]1CCC(CNC(=O)C2=CC=C(C(=O)[O-])C=C2)(C2=CC=CC=C2)CC1	REAL300004590226	0	50	0.0	-78.23	380.21	10.44	-67.79
C[NH+]1CCC(CNC(=O)[C@H]2CC[C@@H](C(=O)[O-])C2)(C2=CC=CC=C2)CC1	REAL300004590227	0	53	0.0	-82.14	387.73	10.03	-72.11
C[NH+]1CCC(CNC(=O)C2=CC=CC(CC(=O)[O-])=C2)(C2=CC=CC=C2)CC1	REAL300004590228	0	53	0.0	-78.95	402.37	11.20	-67.75
C[NH+]1CCC(CNC(=O)C2=C(CC(=O)[O-])OC=C2)(C2=CC=CC=C2)CC1	REAL300004590229	0	50	0.0	-82.58	382.55	9.38	-73.20
CC1=COC(CC(=O)[O-])=C1C(=O)NCC1(C2=CC=CC=C2)CC[NH+](C)CC1	REAL300004590230	0	53	0.0	-72.24	409.30	9.99	-62.25
C[NH+]1CCC(CNC(=O)C2=CC(C(=O)[O-])=CC=N2)(C2=CC=CC=C2)CC1	REAL300004590231	0	49	0.0	-76.16	377.70	8.75	-67.41
C[NH+]1CCC(CNC(=O)C23CC(C(=O)[O-])(C2)C3)(C2=CC=CC=C2)CC1	REAL300004590232	0	51	0.0	-75.43	383.41	10.02	-65.41
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C[NH+]1CCC(CNC(=O)C2=CC=C(C=CC(=O)[O-])O2)(C2=CC=CC=C2)CC1	REAL300004590247	0	51	0.0	-72.30	399.65	10.05	-62.25
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C[NH+]1CCC(CNC(=O)C2=CC=CC=C2CCC(=O)[O-])(C2=CC=CC=C2)CC1	REAL300004590259	0	56	0.0	-83.42	414.88	11.94	-71.48
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C[NH+]1CCC(CNC(=O)C2=CN=CC(C(=O)[O-])=C2)(C2=CC=CC=C2)CC1	REAL300004590264	0	49	0.0	-78.25	375.21	8.66	-69.59
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C[NH+]1CCC(CNC(=O)CN2C=CC(C(=O)[O-])=N2)(C2=CC=CC=C2)CC1	REAL300004590266	0	50	0.0	-91.07	386.11	8.63	-82.44
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CCCC(C(=O)[O-])C(=O)NCC1(C2=CC=CC=C2)CC[NH+](C)CC1	REAL300004590289	0	52	0.0	-58.63	386.32	9.68	-48.95
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CC(C)C[N@H+]1CCC(CNC(=O)C2=CC=NC(C(=O)[O-])=C2)C1	REAL300004590946	1	45	0.0	-87.20	353.11	6.92	-80.28
CC(C)C[N@@H+]1CCC(CNC(=O)C=CC2=CC=C(C(=O)[O-])C=C2)C1	REAL300004590947	0	50	0.0	-78.84	392.28	9.89	-68.95
CC(C)C[N@H+]1CCC(CNC(=O)C=CC2=CC=C(C(=O)[O-])C=C2)C1	REAL300004590947	1	50	0.0	-79.14	391.57	9.80	-69.34
CC(C)C[N@@H+]1CCC(CNC(=O)CNS(=O)(=O)C2=CC=C(C(=O)[O-])C=C2)C1	REAL300004590948	0	54	0.0	-77.56	436.95	5.06	-72.50
CC(C)C[N@H+]1CCC(CNC(=O)CNS(=O)(=O)C2=CC=C(C(=O)[O-])C=C2)C1	REAL300004590948	1	54	0.0	-77.52	435.75	5.08	-72.44
CC(C)C[N@@H+]1CCC(CNC(=O)C2=CC(C(=O)[O-])=CC([N+](=O)[O-])=C2)C1	REAL300004590949	0	48	0.0	-75.91	385.95	9.35	-66.56
CC(C)C[N@H+]1CCC(CNC(=O)C2=CC(C(=O)[O-])=CC([N+](=O)[O-])=C2)C1	REAL300004590949	1	48	0.0	-62.12	385.18	9.36	-52.76
CC(C)C[N@@H+]1CCC(CNC(=O)C2=CC(C(=O)[O-])=CC([N+](=O)[O-])=C2)C1	REAL300004590950	0	48	0.0	-75.91	385.95	9.35	-66.56
CC(C)C[N@H+]1CCC(CNC(=O)C2=CC(C(=O)[O-])=CC([N+](=O)[O-])=C2)C1	REAL300004590950	1	48	0.0	-62.12	385.18	9.36	-52.76
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CC(C)C[N@H+]1CCC(CNC(=O)C2=CC(C(=O)[O-])=NN2C2=CC=CC=C2)C1	REAL300004590952	1	53	0.0	-76.87	414.87	9.69	-67.18
CC(C)C[N@@H+]1CCC(CNC(=O)CCC2=CC=CC=C2C(=O)[O-])C1	REAL300004590953	0	52	0.0	-71.27	395.63	9.93	-61.34
CC(C)C[N@H+]1CCC(CNC(=O)CCC2=CC=CC=C2C(=O)[O-])C1	REAL300004590953	1	52	0.0	-71.31	394.15	9.91	-61.40
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CC(C)C[N@@H+]1CCC(CNC(=O)CC2=CC=CC(C(=O)[O-])=C2)C1	REAL300004590955	0	49	0.0	-83.43	382.46	9.37	-74.06
CC(C)C[N@H+]1CCC(CNC(=O)CC2=CC=CC(C(=O)[O-])=C2)C1	REAL300004590955	1	49	0.0	-83.46	381.68	9.37	-74.09
CC(C)C[N@@H+]1CCC(CNC(=O)C2CCCC(C(=O)[O-])C2)C1	REAL300004590956	0	52	0.0	-82.57	376.43	8.78	-73.79
CC(C)C[N@H+]1CCC(CNC(=O)C2CCCC(C(=O)[O-])C2)C1	REAL300004590956	1	52	0.0	-82.01	381.78	8.84	-73.17
CC(C)C[N@@H+]1CCC(CNC(=O)C2=CC=C(C(=O)[O-])N=C2)C1	REAL300004590957	0	45	0.0	-75.16	353.05	6.92	-68.24
CC(C)C[N@H+]1CCC(CNC(=O)C2=CC=C(C(=O)[O-])N=C2)C1	REAL300004590957	1	45	0.0	-75.25	352.90	6.91	-68.34
CC(C)C[N@@H+]1CCC(CNC(=O)C2=CC=C(C(=O)[O-])C=N2)C1	REAL300004590958	0	45	0.0	-65.81	355.19	6.96	-58.85
CC(C)C[N@H+]1CCC(CNC(=O)C2=CC=C(C(=O)[O-])C=N2)C1	REAL300004590958	1	45	0.0	-65.81	354.42	6.97	-58.84
CC(C)C[N@@H+]1CCC(CNC(=O)C2=CC=C(C(=O)[O-])C=C2F)C1	REAL300004590959	0	46	0.0	-75.65	362.31	8.77	-66.88
CC(C)C[N@H+]1CCC(CNC(=O)C2=CC=C(C(=O)[O-])C=C2F)C1	REAL300004590959	1	46	0.0	-75.83	361.85	8.74	-67.09
CC(C)C[N@@H+]1CCC(CNC(=O)C2=CN=C(C(=O)[O-])C=N2)C1	REAL300004590960	0	44	0.0	-68.25	350.14	5.10	-63.15
CC(C)C[N@H+]1CCC(CNC(=O)C2=CN=C(C(=O)[O-])C=N2)C1	REAL300004590960	1	44	0.0	-68.31	350.00	5.10	-63.21
CC(C)C[N@@H+]1CCC(CNC(=O)[C@H]2CC[C@H](C(=O)[O-])CC2)C1	REAL300004590961	0	52	0.0	-74.68	383.66	8.90	-65.78
CC(C)C[N@H+]1CCC(CNC(=O)[C@H]2CC[C@H](C(=O)[O-])CC2)C1	REAL300004590961	1	52	0.0	-73.70	381.81	8.90	-64.80
CC(C)C[N@@H+]1CCC(CNC(=O)C2CCC(C(=O)[O-])CC2)C1	REAL300004590962	0	52	0.0	-76.19	376.02	8.75	-67.44
CC(C)C[N@H+]1CCC(CNC(=O)C2CCC(C(=O)[O-])CC2)C1	REAL300004590962	1	52	0.0	-74.46	383.12	8.93	-65.53
CC(C)C[N@@H+]1CCC(CNC(=O)CC2=CC=C(C(=O)[O-])C=C2)C1	REAL300004590963	0	49	0.0	-85.26	382.45	9.38	-75.88
CC(C)C[N@H+]1CCC(CNC(=O)CC2=CC=C(C(=O)[O-])C=C2)C1	REAL300004590963	1	49	0.0	-85.04	381.70	9.37	-75.67
CC(C)C[N@@H+]1CCC(CNC(=O)CN2C=C(C(=O)[O-])N=N2)C1	REAL300004590964	0	45	0.0	-87.03	359.37	5.29	-81.74
CC(C)C[N@H+]1CCC(CNC(=O)CN2C=C(C(=O)[O-])N=N2)C1	REAL300004590964	1	45	0.0	-86.72	358.89	5.35	-81.37
CC1=NC(C(=O)NCC2CC[N@@H+](CC(C)C)C2)=CC=C1C(=O)[O-]	REAL300004590965	0	48	0.0	-66.09	371.10	7.51	-58.58
CC1=NC(C(=O)NCC2CC[N@H+](CC(C)C)C2)=CC=C1C(=O)[O-]	REAL300004590965	1	48	0.0	-66.16	370.64	7.42	-58.74
CC(C)C[N@@H+]1CCC(CNC(=O)C2=CC(Br)=CC(C(=O)[O-])=C2)C1	REAL300004590966	0	46	0.0	-77.55	378.44	9.29	-68.26
CC(C)C[N@H+]1CCC(CNC(=O)C2=CC(Br)=CC(C(=O)[O-])=C2)C1	REAL300004590966	1	46	0.0	-77.59	378.32	9.29	-68.30
CC(C)C[N@@H+]1CCC(CNC(=O)C2=CC=C(C(=O)[O-])C=C2)C1	REAL300004590967	0	46	0.0	-75.64	358.23	8.68	-66.96
CC(C)C[N@H+]1CCC(CNC(=O)C2=CC=C(C(=O)[O-])C=C2)C1	REAL300004590967	1	46	0.0	-75.30	357.02	8.69	-66.61
CC(C)C[N@@H+]1CCC(CNC(=O)C2=CC=CC(CC(=O)[O-])=C2)C1	REAL300004590968	0	49	0.0	-78.30	379.97	9.46	-68.84
CC(C)C[N@H+]1CCC(CNC(=O)C2=CC=CC(CC(=O)[O-])=C2)C1	REAL300004590968	1	49	0.0	-78.55	379.21	9.45	-69.10
CC(C)C[N@@H+]1CCC(CNC(=O)C2=CC=CC=C2C2=CC=CC=C2C(=O)[O-])C1	REAL300004590969	0	56	0.0	-73.55	423.11	12.13	-61.42
CC(C)C[N@H+]1CCC(CNC(=O)C2=CC=CC=C2C2=CC=CC=C2C(=O)[O-])C1	REAL300004590969	1	56	0.0	-71.71	423.02	12.07	-59.64
CC(C)C[N@@H+]1CCC(CNC(=O)C2=C(CC(=O)[O-])OC=C2)C1	REAL300004590970	0	46	0.0	-76.89	360.24	7.61	-69.28
CC(C)C[N@H+]1CCC(CNC(=O)C2=C(CC(=O)[O-])OC=C2)C1	REAL300004590970	1	46	0.0	-76.31	359.48	7.61	-68.70
CC1=COC(CC(=O)[O-])=C1C(=O)NCC1CC[N@@H+](CC(C)C)C1	REAL300004590971	0	49	0.0	-58.94	387.09	8.23	-50.71
CC1=COC(CC(=O)[O-])=C1C(=O)NCC1CC[N@H+](CC(C)C)C1	REAL300004590971	1	49	0.0	-58.29	386.32	8.24	-50.05
CC(C)C[N@@H+]1CCC(CNC(=O)C2=CC(C(=O)[O-])=CC=N2)C1	REAL300004590972	0	45	0.0	-73.21	355.36	6.99	-66.22
CC(C)C[N@H+]1CCC(CNC(=O)C2=CC(C(=O)[O-])=CC=N2)C1	REAL300004590972	1	45	0.0	-73.07	354.63	6.97	-66.10
CC(C)C[N@@H+]1CCC(CNC(=O)CC2CCC(C(=O)[O-])CC2)C1	REAL300004590973	0	55	0.0	-79.85	402.56	9.64	-70.21
CC(C)C[N@H+]1CCC(CNC(=O)CC2CCC(C(=O)[O-])CC2)C1	REAL300004590973	1	55	0.0	-79.66	401.81	9.63	-70.03
CC(C)C[N@@H+]1CCC(CNC(=O)C23CCC(C(=O)[O-])(CC2)C3)C1	REAL300004590974	0	53	0.0	-82.24	391.01	9.06	-73.18
CC(C)C[N@H+]1CCC(CNC(=O)C23CCC(C(=O)[O-])(CC2)C3)C1	REAL300004590974	1	53	0.0	-82.59	390.99	9.07	-73.52
CC(C)C[N@@H+]1CCC(CNC(=O)C23CCC(C(=O)[O-])(CC2)CC3)C1	REAL300004590975	0	56	0.0	-76.97	401.10	9.60	-67.37
CC(C)C[N@H+]1CCC(CNC(=O)C23CCC(C(=O)[O-])(CC2)CC3)C1	REAL300004590975	1	56	0.0	-76.99	400.88	9.57	-67.42
CC(C)C[N@@H+]1CCC(CNC(=O)C2=CC=NC3=C(C(=O)[O-])C=NN32)C1	REAL300004590976	0	48	0.0	-76.86	379.03	8.00	-68.86
CC(C)C[N@H+]1CCC(CNC(=O)C2=CC=NC3=C(C(=O)[O-])C=NN32)C1	REAL300004590976	1	48	0.0	-76.90	378.89	8.00	-68.90
CC(C)C[N@@H+]1CCC(CNC(=O)C2=C(CC(=O)[O-])C3=CC=CC=C3N2)C1	REAL300004590977	0	53	0.0	-82.19	409.94	9.40	-72.79
CC(C)C[N@H+]1CCC(CNC(=O)C2=C(CC(=O)[O-])C3=CC=CC=C3N2)C1	REAL300004590977	1	53	0.0	-81.68	409.17	9.41	-72.27
CC(C)C[N@@H+]1CCC(CNC(=O)CC2CCCC3=CC=C(C(=O)[O-])C=C32)C1	REAL300004590978	0	59	0.0	-73.08	435.74	11.61	-61.47
CC(C)C[N@H+]1CCC(CNC(=O)CC2CCCC3=CC=C(C(=O)[O-])C=C32)C1	REAL300004590978	1	59	0.0	-73.64	436.01	11.50	-62.14
CC1=C(C(=O)NCC2CC[N@@H+](CC(C)C)C2)C=C(C(=O)[O-])O1	REAL300004590979	0	46	0.0	-68.17	360.30	7.84	-60.33
CC1=C(C(=O)NCC2CC[N@H+](CC(C)C)C2)C=C(C(=O)[O-])O1	REAL300004590979	1	46	0.0	-68.21	360.59	7.90	-60.31
CC1=C(C(=O)[O-])OC(C(=O)NCC2CC[N@@H+](CC(C)C)C2)=C1	REAL300004590980	0	46	0.0	-64.29	362.13	7.66	-56.63
CC1=C(C(=O)[O-])OC(C(=O)NCC2CC[N@H+](CC(C)C)C2)=C1	REAL300004590980	1	46	0.0	-64.20	361.40	7.67	-56.53
CC(C)C[N@@H+]1CCC(CNC(=O)CN2C=C(C(=O)[O-])C=N2)C1	REAL300004590981	0	46	0.0	-82.76	363.96	6.84	-75.92
CC(C)C[N@H+]1CCC(CNC(=O)CN2C=C(C(=O)[O-])C=N2)C1	REAL300004590981	1	46	0.0	-82.73	363.84	6.84	-75.89
CC(C)C[N@@H+]1CCC(CNC(=O)C2=CC=C(C=CC(=O)[O-])O2)C1	REAL300004590982	0	47	0.0	-67.20	377.58	8.30	-58.90
CC(C)C[N@H+]1CCC(CNC(=O)C2=CC=C(C=CC(=O)[O-])O2)C1	REAL300004590982	1	47	0.0	-67.24	376.61	8.20	-59.04
CC(C)C[N@@H+]1CCC(CNC(=O)C2(C(=O)[O-])CC3(CCC3)C2)C1	REAL300004590983	0	53	0.0	-59.58	393.06	9.44	-50.14
CC(C)C[N@H+]1CCC(CNC(=O)C2(C(=O)[O-])CC3(CCC3)C2)C1	REAL300004590983	1	53	0.0	-57.13	388.14	9.40	-47.73
CC(C)C[N@@H+]1CCC(CNC(=O)C2=CC=C(OCC(=O)[O-])C=C2)C1	REAL300004590984	0	50	0.0	-75.32	389.24	8.96	-66.36
CC(C)C[N@H+]1CCC(CNC(=O)C2=CC=C(OCC(=O)[O-])C=C2)C1	REAL300004590984	1	50	0.0	-74.91	388.03	8.97	-65.94
CC(C)C[N@@H+]1CCC(CNC(=O)C2CC(C(=O)[O-])=NN2C2=CC=CC=C2)C1	REAL300004590985	0	55	0.0	-82.60	425.73	9.30	-73.30
CC(C)C[N@H+]1CCC(CNC(=O)C2CC(C(=O)[O-])=NN2C2=CC=CC=C2)C1	REAL300004590985	1	55	0.0	-83.11	424.87	9.22	-73.89
CC(C)C[N@@H+]1CCC(CNC(=O)CCSCC(=O)[O-])C1	REAL300004590986	0	46	0.0	-72.08	367.59	7.90	-64.18
CC(C)C[N@H+]1CCC(CNC(=O)CCSCC(=O)[O-])C1	REAL300004590986	1	46	0.0	-72.26	367.16	7.88	-64.38
CC(C)C[N@@H+]1CCC(CNC(=O)C2=CC=C(C(=O)[O-])C=N2)C1	REAL300004590987	0	45	0.0	-65.81	355.19	6.96	-58.85
CC(C)C[N@H+]1CCC(CNC(=O)C2=CC=C(C(=O)[O-])C=N2)C1	REAL300004590987	1	45	0.0	-65.81	354.42	6.97	-58.84
CC(C)C[N@@H+]1CCC(CNC(=O)C2=CC(C(=O)[O-])=NN2C)C1	REAL300004590988	0	46	0.0	-73.49	359.21	6.37	-67.12
CC(C)C[N@H+]1CCC(CNC(=O)C2=CC(C(=O)[O-])=NN2C)C1	REAL300004590988	1	46	0.0	-73.49	359.89	6.41	-67.08
CC(C)C[N@@H+]1CCC(CNC(=O)[C@H]2C[C@@H](C)[C@H](C(=O)[O-])O2)C1	REAL300004590989	0	50	0.0	-80.69	379.75	8.21	-72.48
CC(C)C[N@H+]1CCC(CNC(=O)[C@H]2C[C@@H](C)[C@H](C(=O)[O-])O2)C1	REAL300004590989	1	50	0.0	-80.07	379.45	8.20	-71.87
CC(C)C[N@@H+]1CCC(CNC(=O)C2=CC=C(CC(=O)[O-])C=C2)C1	REAL300004590990	0	49	0.0	-72.52	380.42	9.45	-63.07
CC(C)C[N@H+]1CCC(CNC(=O)C2=CC=C(CC(=O)[O-])C=C2)C1	REAL300004590990	1	49	0.0	-72.01	379.20	9.47	-62.54
CC(C)C[N@@H+]1CCC(CNC(=O)C2=CC=C(C=CC(=O)[O-])C=C2)C1	REAL300004590991	0	50	0.0	-76.92	390.33	9.97	-66.95
CC(C)C[N@H+]1CCC(CNC(=O)C2=CC=C(C=CC(=O)[O-])C=C2)C1	REAL300004590991	1	50	0.0	-76.62	389.11	9.98	-66.64
CC(C)C[N@@H+]1CCC(CNC(=O)C=CC2=CC(C(=O)[O-])=CO2)C1	REAL300004590992	0	47	0.0	-75.63	377.25	8.15	-67.48
CC(C)C[N@H+]1CCC(CNC(=O)C=CC2=CC(C(=O)[O-])=CO2)C1	REAL300004590992	1	47	0.0	-75.95	377.09	8.06	-67.89
CC(C)C[N@@H+]1CCC(CNC(=O)C2=CC=CC=C2CCC(=O)[O-])C1	REAL300004590993	0	52	0.0	-79.59	392.13	10.22	-69.37
CC(C)C[N@H+]1CCC(CNC(=O)C2=CC=CC=C2CCC(=O)[O-])C1	REAL300004590993	1	52	0.0	-78.86	391.63	10.19	-68.67
CC(C)C[N@@H+]1CCC(CNC(=O)COCC2=C(C(=O)[O-])N=CO2)C1	REAL300004590994	0	49	0.0	-84.23	391.04	4.43	-79.80
CC(C)C[N@H+]1CCC(CNC(=O)COCC2=C(C(=O)[O-])N=CO2)C1	REAL300004590994	1	49	0.0	-83.18	389.81	4.43	-78.75
CC(C)C[N@@H+]1CCC(CNC(=O)C=CC2=CC=C(C(=O)[O-])O2)C1	REAL300004590995	0	47	0.0	-71.40	378.78	8.52	-62.88
CC(C)C[N@H+]1CCC(CNC(=O)C=CC2=CC=C(C(=O)[O-])O2)C1	REAL300004590995	1	47	0.0	-71.45	377.65	8.42	-63.03
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CC(C)C[N@@H+]1CCC(CNC(=O)C2=CN=CC(C(=O)[O-])=C2)C1	REAL300004590997	0	45	0.0	-76.94	352.38	6.89	-70.05
CC(C)C[N@H+]1CCC(CNC(=O)C2=CN=CC(C(=O)[O-])=C2)C1	REAL300004590997	1	45	0.0	-76.96	352.19	6.90	-70.06
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CC(C)C[N@@H+]1CCC(CNC(=O)CN2C=CC(C(=O)[O-])=N2)C1	REAL300004590999	0	46	0.0	-93.30	363.61	6.80	-86.50
CC(C)C[N@H+]1CCC(CNC(=O)CN2C=CC(C(=O)[O-])=N2)C1	REAL300004590999	1	46	0.0	-93.49	363.13	6.85	-86.64
CC(C)C[N@@H+]1CCC(CNC(=O)CCCN2C=CC(C(=O)[O-])=N2)C1	REAL300004591000	0	52	0.0	-93.42	407.48	8.23	-85.19
CC(C)C[N@H+]1CCC(CNC(=O)CCCN2C=CC(C(=O)[O-])=N2)C1	REAL300004591000	1	52	0.0	-93.28	406.71	8.23	-85.05
CC(C)C[N@@H+]1CCC(CNC(=O)[C@H]2CC[C@@H](CCC(=O)[O-])O2)C1	REAL300004591001	0	53	0.0	-82.33	400.57	8.62	-73.71
CC(C)C[N@H+]1CCC(CNC(=O)[C@H]2CC[C@@H](CCC(=O)[O-])O2)C1	REAL300004591001	1	53	0.0	-82.14	400.77	8.61	-73.53
CC(C)C[N@@H+]1CCC(CNC(=O)CC[C@@H]2C[C@H](C(=O)[O-])CO2)C1	REAL300004591002	0	53	0.0	-75.10	400.33	7.50	-67.60
CC(C)C[N@H+]1CCC(CNC(=O)CC[C@@H]2C[C@H](C(=O)[O-])CO2)C1	REAL300004591002	1	53	0.0	-74.53	400.26	7.56	-66.97
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CC(C)C[N@@H+]1CCC(CNC(=O)[C@@H]2C3C=CC(CC3)[C@@H]2C(=O)[O-])C1	REAL300004591004	0	54	0.0	-59.36	388.46	9.94	-49.42
CC(C)C[N@H+]1CCC(CNC(=O)[C@@H]2C3C=CC(CC3)[C@@H]2C(=O)[O-])C1	REAL300004591004	1	54	0.0	-51.74	381.19	10.06	-41.68
CC(C)C[N@@H+]1CCC(CNC(=O)[C@H]2CCCC[C@H]2C(=O)[O-])C1	REAL300004591005	0	52	0.0	-74.79	370.73	9.49	-65.30
CC(C)C[N@H+]1CCC(CNC(=O)[C@H]2CCCC[C@H]2C(=O)[O-])C1	REAL300004591005	1	52	0.0	-76.50	370.20	9.43	-67.07
CC(C)C[N@@H+]1CCC(CNC(=O)CN2CCCC(C(=O)[O-])C2)C1	REAL300004591006	1	54	0.0	-72.36	396.97	6.74	-65.62
CC(C)C[N@H+]1CCC(CNC(=O)CN2CCCC(C(=O)[O-])C2)C1	REAL300004591006	1	54	0.0	-76.90	392.42	6.32	-70.58
CC(C)C[N@@H+]1CCC(CNC(=O)C2(C(=O)[O-])CC2C2=CC=CC=C2)C1	REAL300004591007	0	53	0.0	-57.28	399.25	10.67	-46.61
CC(C)C[N@H+]1CCC(CNC(=O)C2(C(=O)[O-])CC2C2=CC=CC=C2)C1	REAL300004591007	1	53	0.0	-57.61	400.11	10.59	-47.02
CC(C)C[N@@H+]1CCC(CNC(=O)C2=C(CC(=O)[O-])C3=CC=CC=C3N2)C1	REAL300004591008	0	53	0.0	-82.19	409.94	9.40	-72.79
CC(C)C[N@H+]1CCC(CNC(=O)C2=C(CC(=O)[O-])C3=CC=CC=C3N2)C1	REAL300004591008	1	53	0.0	-81.68	409.17	9.41	-72.27
CC(C)C[N@@H+]1CCC(CNC(=O)CN2C=C(C(=O)[O-])C3=CC=CC=C32)C1	REAL300004591009	0	53	0.0	-92.95	415.18	10.81	-82.14
CC(C)C[N@H+]1CCC(CNC(=O)CN2C=C(C(=O)[O-])C3=CC=CC=C32)C1	REAL300004591009	1	53	0.0	-94.41	415.35	10.81	-83.60
CC(C)C[N@@H+]1CCC(CNC(=O)C2CC3(CC3C(=O)[O-])C2)C1	REAL300004591010	0	50	0.0	-65.95	377.60	9.00	-56.95
CC(C)C[N@H+]1CCC(CNC(=O)C2CC3(CC3C(=O)[O-])C2)C1	REAL300004591010	1	50	0.0	-75.44	378.07	9.02	-66.42
CC(C)C[N@@H+]1CCC(CNC(=O)[C@H]2C[C@]2(C(=O)[O-])C(C)C)C1	REAL300004591011	0	52	0.0	-79.87	388.78	9.46	-70.41
CC(C)C[N@H+]1CCC(CNC(=O)[C@H]2C[C@]2(C(=O)[O-])C(C)C)C1	REAL300004591011	1	52	0.0	-80.37	386.70	9.89	-70.48
CC1=CC=C(C(=O)[O-])C=C1C(=O)NCC1CC[N@@H+](CC(C)C)C1	REAL300004591012	0	49	0.0	-64.14	373.84	9.39	-54.75
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CC(C)C[N@@H+]1CCC(CNC(=O)C2=C(C(=O)[O-])SC=C2)C1	REAL300004591013	0	43	0.0	-82.13	345.68	8.67	-73.46
CC(C)C[N@H+]1CCC(CNC(=O)C2=C(C(=O)[O-])SC=C2)C1	REAL300004591013	1	43	0.0	-78.04	347.32	8.50	-69.54
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CC(C)C[N@@H+]1CCC(CNC(=O)C2=CC=C(C(=O)[O-])C=C2Cl)C1	REAL300004591016	0	46	0.0	-74.20	370.26	9.19	-65.01
CC(C)C[N@H+]1CCC(CNC(=O)C2=CC=C(C(=O)[O-])C=C2Cl)C1	REAL300004591016	1	46	0.0	-74.34	369.80	9.17	-65.17
CC(C)C[N@@H+]1CCC(CNC(=O)C2CC3(CC(C(=O)[O-])C3)C2)C1	REAL300004591017	0	53	0.0	-75.29	397.85	9.55	-65.74
CC(C)C[N@H+]1CCC(CNC(=O)C2CC3(CC(C(=O)[O-])C3)C2)C1	REAL300004591017	1	53	0.0	-75.47	398.09	9.61	-65.86
COC1=CC(C(=O)[O-])=NC(C(=O)NCC2CC[N@H+](CC(C)C)C2)=C1	REAL300004591018	0	49	0.0	-61.03	384.87	6.19	-54.84
COC1=CC(C(=O)[O-])=NC(C(=O)NCC2CC[N@@H+](CC(C)C)C2)=C1	REAL300004591018	1	49	0.0	-61.17	385.22	6.31	-54.86
CC(C)C[N@@H+]1CCC(CNC(=O)C2=CC=C(C(=O)[O-])N2C)C1	REAL300004591019	0	47	0.0	-75.63	360.35	7.91	-67.72
CC(C)C[N@H+]1CCC(CNC(=O)C2=CC=C(C(=O)[O-])N2C)C1	REAL300004591019	1	47	0.0	-75.09	359.72	7.90	-67.19
CC(C)C[N@@H+]1CCC(CNC(=O)C2=CC=C(CCC(=O)[O-])C=C2)C1	REAL300004591020	0	52	0.0	-74.65	401.84	10.27	-64.38
CC(C)C[N@H+]1CCC(CNC(=O)C2=CC=C(CCC(=O)[O-])C=C2)C1	REAL300004591020	1	52	0.0	-74.23	400.60	10.27	-63.96
CC1=NNC(C(=O)NCC2CC[N@@H+](CC(C)C)C2)=C1C(=O)[O-]	REAL300004591021	0	46	0.0	-77.89	353.07	6.46	-71.43
CC1=NNC(C(=O)NCC2CC[N@H+](CC(C)C)C2)=C1C(=O)[O-]	REAL300004591021	1	46	0.0	-77.63	353.00	6.58	-71.05
CC(C)C[N@@H+]1CCC(CNC(=O)C2CC3(C2)C(C(=O)[O-])C3(F)F)C1	REAL300004591022	0	50	0.0	-82.02	391.88	9.19	-72.83
CC(C)C[N@H+]1CCC(CNC(=O)C2CC3(C2)C(C(=O)[O-])C3(F)F)C1	REAL300004591022	1	50	0.0	-73.93	391.06	9.19	-64.74
CC(C)C[N@@H+]1CCC(CNC(=O)C2=CSC(C(=O)[O-])=N2)C1	REAL300004591023	0	42	0.0	-60.78	347.03	5.87	-54.91
CC(C)C[N@H+]1CCC(CNC(=O)C2=CSC(C(=O)[O-])=N2)C1	REAL300004591023	1	42	0.0	-60.62	346.64	5.79	-54.83
CC1=C(C(=O)NCC2CC[N@@H+](CC(C)C)C2)C=C(C(=O)[O-])S1	REAL300004591024	0	46	0.0	-65.11	366.79	8.47	-56.64
CC1=C(C(=O)NCC2CC[N@H+](CC(C)C)C2)C=C(C(=O)[O-])S1	REAL300004591024	1	46	0.0	-65.05	366.28	8.53	-56.52
CC(C)C[N@@H+]1CCC(CNC(=O)C2=CC3=C(SC(C(=O)[O-])=C3)S2)C1	REAL300004591025	0	46	0.0	-76.45	387.99	9.29	-67.16
CC(C)C[N@H+]1CCC(CNC(=O)C2=CC3=C(SC(C(=O)[O-])=C3)S2)C1	REAL300004591025	1	46	0.0	-76.12	386.84	9.26	-66.86
COC1=CC(C(=O)[O-])=C(Cl)C(C(=O)NCC2CC[N@H+](CC(C)C)C2)=C1	REAL300004591026	0	50	0.0	-77.90	394.74	8.37	-69.53
COC1=CC(C(=O)[O-])=C(Cl)C(C(=O)NCC2CC[N@@H+](CC(C)C)C2)=C1	REAL300004591026	1	50	0.0	-78.28	395.27	8.33	-69.95
CC1=C(C(=O)[O-])C=CC(F)=C1C(=O)NCC1CC[N@@H+](CC(C)C)C1	REAL300004591027	0	49	0.0	-65.80	381.08	8.98	-56.82
CC1=C(C(=O)[O-])C=CC(F)=C1C(=O)NCC1CC[N@H+](CC(C)C)C1	REAL300004591027	1	49	0.0	-67.08	381.05	8.99	-58.09
CC(C)C[N@@H+]1CCC(CNC(=O)C2=CC3=C(C(=O)[O-])C=CC=C3S2)C1	REAL300004591028	0	49	0.0	-83.80	392.95	9.97	-73.83
CC(C)C[N@H+]1CCC(CNC(=O)C2=CC3=C(C(=O)[O-])C=CC=C3S2)C1	REAL300004591028	1	49	0.0	-83.60	392.20	9.97	-73.63
CC(C)C[N@@H+]1CCC(CNC(=O)CCC2=CC=CN=C2C(=O)[O-])C1	REAL300004591029	0	51	0.0	-76.02	391.77	8.16	-67.86
CC(C)C[N@H+]1CCC(CNC(=O)CCC2=CC=CN=C2C(=O)[O-])C1	REAL300004591029	1	51	0.0	-77.12	390.77	8.17	-68.95
CC(C)C[N@@H+]1CCC(CNC(=O)C23CC(C(=O)[O-])(C2)CO3)C1	REAL300004591030	0	48	0.0	-69.21	367.68	6.27	-62.94
CC(C)C[N@H+]1CCC(CNC(=O)C23CC(C(=O)[O-])(C2)CO3)C1	REAL300004591030	1	48	0.0	-69.22	367.09	6.18	-63.04
CC(C)C[N@@H+]1CCC(CNC(=O)/C=C/C2=CC=C(C(=O)[O-])C=C2)C1	REAL300004591031	0	50	0.0	-78.63	391.67	9.90	-68.73
CC(C)C[N@H+]1CCC(CNC(=O)/C=C/C2=CC=C(C(=O)[O-])C=C2)C1	REAL300004591031	1	50	0.0	-78.69	391.53	9.88	-68.81
CC(C)C[N@@H+]1CCC(CNC(=O)C2(C(=O)[O-])CC3(CCC3)C2)C1	REAL300004591032	0	53	0.0	-59.58	393.06	9.44	-50.14
CC(C)C[N@H+]1CCC(CNC(=O)C2(C(=O)[O-])CC3(CCC3)C2)C1	REAL300004591032	1	53	0.0	-57.13	388.14	9.40	-47.73
CC(C)C[N@@H+]1CCC(CNC(=O)C2=C(C(=O)[O-])C=NN2C)C1	REAL300004591033	0	46	0.0	-72.86	364.20	6.10	-66.76
CC(C)C[N@H+]1CCC(CNC(=O)C2=C(C(=O)[O-])C=NN2C)C1	REAL300004591033	1	46	0.0	-71.20	363.00	6.10	-65.10
CC(C)C[N@@H+]1CCC(CNC(=O)C2=CC3=C(N2)C(C(=O)[O-])=CS3)C1	REAL300004591034	0	47	0.0	-66.18	382.38	7.71	-58.47
CC(C)C[N@H+]1CCC(CNC(=O)C2=CC3=C(N2)C(C(=O)[O-])=CS3)C1	REAL300004591034	1	47	0.0	-66.21	382.20	7.69	-58.52
CC(C)C[N@@H+]1CCC(CNC(=O)C2=CC3=C(C=C(C(=O)[O-])S3)N2)C1	REAL300004591035	0	47	0.0	-76.66	383.14	7.84	-68.82
CC(C)C[N@H+]1CCC(CNC(=O)C2=CC3=C(C=C(C(=O)[O-])S3)N2)C1	REAL300004591035	1	47	0.0	-76.65	382.37	7.85	-68.80
CC(C)C[N@@H+]1CCC(CNC(=O)C2=CC3=C(N2)C(C(=O)[O-])=CO3)C1	REAL300004591036	0	47	0.0	-67.77	373.70	6.86	-60.91
CC(C)C[N@H+]1CCC(CNC(=O)C2=CC3=C(N2)C(C(=O)[O-])=CO3)C1	REAL300004591036	1	47	0.0	-67.80	373.54	6.84	-60.96
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CC1=CC=C(C(=O)[O-])C=C1C(=O)N1CCC([NH+]2CCOCC2)CC1	REAL300004591224	0	48	0.0	-70.87	357.68	8.11	-62.76
CC1(C(=O)[O-])CC(C(=O)N2CCC([NH+]3CCOCC3)CC2)C1	REAL300004591225	0	48	0.0	-84.70	349.72	7.20	-77.50
O=C([O-])C1=C(C(=O)N2CCC([NH+]3CCOCC3)CC2)C=CS1	REAL300004591226	1	42	0.0	-78.59	327.15	7.39	-71.20
O=C([O-])C1=NNC(C(=O)N2CCC([NH+]3CCOCC3)CC2)=C1	REAL300004591227	0	42	0.0	-82.13	319.47	4.23	-77.90
CC1=C(C(=O)[O-])C=NC=C1C(=O)N1CCC([NH+]2CCOCC2)CC1	REAL300004591228	1	47	0.0	-73.93	347.16	6.07	-67.86
CC1=CC(C(=O)[O-])=CC=C1C(=O)N1CCC([NH+]2CCOCC2)CC1	REAL300004591229	0	48	0.0	-75.75	356.68	8.07	-67.68
O=C([O-])C1=CC=C(C(=O)N2CCC([NH+]3CCOCC3)CC2)C(Cl)=C1	REAL300004591230	1	45	0.0	-73.51	355.09	7.96	-65.55
O=C([O-])C1CC2(C1)CC(C(=O)N1CCC([NH+]3CCOCC3)CC1)C2	REAL300004591231	0	52	0.0	-80.44	378.67	8.58	-71.86
COC1=CC(C(=O)[O-])=NC(C(=O)N2CCC([NH+]3CCOCC3)CC2)=C1	REAL300004591232	1	48	0.0	-58.05	363.69	5.83	-52.22
CN1C(C(=O)[O-])=CC=C1C(=O)N1CCC([NH+]2CCOCC2)CC1	REAL300004591233	0	46	0.0	-77.18	337.87	6.67	-70.51
O=C([O-])C1(C(=O)N2CCC([NH+]3CCOCC3)CC2)CC=CC1	REAL300004591234	0	46	0.0	-63.96	324.10	6.63	-57.33
O=C([O-])CCC1=CC=C(C(=O)N2CCC([NH+]3CCOCC3)CC2)C=C1	REAL300004591235	1	51	0.0	-74.21	382.75	9.03	-65.18
CC1=NNC(C(=O)N2CCC([NH+]3CCOCC3)CC2)=C1C(=O)[O-]	REAL300004591236	0	45	0.0	-78.43	334.95	5.50	-72.93
CC1=C(C(=O)[O-])C(C(=O)N2CCC([NH+]3CCOCC3)CC2)=NN1	REAL300004591236	1	45	0.0	-82.53	333.56	5.94	-76.59
O=C([O-])CC1(CC(=O)N2CCC([NH+]3CCOCC3)CC2)CC1	REAL300004591237	0	48	0.0	-63.85	348.82	7.46	-56.39
O=C([O-])C1C(F)(F)C12CC(C(=O)N1CCC([NH+]3CCOCC3)CC1)C2	REAL300004591238	0	49	0.0	-77.35	371.24	8.19	-69.16
O=C([O-])C1=NC(C(=O)N2CCC([NH+]3CCOCC3)CC2)=CS1	REAL300004591239	1	41	0.0	-58.70	325.61	5.42	-53.28
CC1=C(C(=O)N2CCC([NH+]3CCOCC3)CC2)C=C(C(=O)[O-])S1	REAL300004591240	1	45	0.0	-68.61	350.12	7.29	-61.32
O=C([O-])C1=CC2=C(S1)SC(C(=O)N1CCC([NH+]3CCOCC3)CC1)=C2	REAL300004591241	1	45	0.0	-80.07	366.07	7.98	-72.09
COC1=CC(C(=O)[O-])=C(Cl)C(C(=O)N2CCC([NH+]3CCOCC3)CC2)=C1	REAL300004591242	1	49	0.0	-75.60	379.28	7.06	-68.54
CC1=C(C(=O)[O-])C=CC(F)=C1C(=O)N1CCC([NH+]2CCOCC2)CC1	REAL300004591243	1	48	0.0	-70.09	363.08	8.04	-62.05
O=C([O-])C1=C2C=C(C(=O)N3CCC([NH+]4CCOCC4)CC3)SC2=CC=C1	REAL300004591244	1	48	0.0	-87.56	371.30	8.67	-78.89
O=C([O-])C1=NC=CC=C1CCC(=O)N1CCC([NH+]2CCOCC2)CC1	REAL300004591245	0	50	0.0	-81.71	372.33	7.25	-74.46
O=C([O-])C12CC(C(=O)N3CCC([NH+]4CCOCC4)CC3)(C1)OC2	REAL300004591246	0	47	0.0	-71.67	346.63	5.59	-66.08
O=C([O-])C1=CC=C(/C=C/C(=O)N2CCC([NH+]3CCOCC3)CC2)C=C1	REAL300004591247	0	49	0.0	-81.63	372.15	8.94	-72.69
O=C([O-])C1(C(=O)N2CCC([NH+]3CCOCC3)CC2)CC2(CCC2)C1	REAL300004591248	0	52	0.0	-60.22	364.30	8.05	-52.17
CN1N=CC(C(=O)[O-])=C1C(=O)N1CCC([NH+]2CCOCC2)CC1	REAL300004591249	0	45	0.0	-69.32	345.24	5.10	-64.22
O=C([O-])C1=CSC2=C1NC(C(=O)N1CCC([NH+]3CCOCC3)CC1)=C2	REAL300004591250	0	46	0.0	-67.32	360.91	6.99	-60.33
O=C([O-])C1=CC2=C(C=C(C(=O)N3CCC([NH+]4CCOCC4)CC3)N2)S1	REAL300004591251	0	46	0.0	-78.63	361.04	7.11	-71.52
O=C([O-])C1=COC2=C1NC(C(=O)N1CCC([NH+]3CCOCC3)CC1)=C2	REAL300004591252	0	46	0.0	-68.87	352.19	6.13	-62.74
CC1=C(C(=O)[O-])C=CC=C1C(=O)N1CCC([NH+]2CCOCC2)CC1	REAL300004591253	0	48	0.0	-78.24	351.93	7.97	-70.27
O=C([O-])C1=CC=C(C=CC(=O)N2CCC([NH+]3CCOCC3)CC2)C=N1	REAL300004591254	0	48	0.0	-82.27	367.99	7.18	-75.09
C=C1CCC1(C(=O)[O-])C(=O)N1CCC([NH+]2CCOCC2)CC1	REAL300004591255	0	46	0.0	-67.40	332.67	6.65	-60.75
O=C([O-])C1=CSC(C(=O)N2CCC([NH+]3CCOCC3)CC2)=C1	REAL300004591256	1	42	0.0	-83.63	329.20	6.40	-77.23
O=C([O-])[C@H]1[C@@H]2CC[C@@H](O2)[C@H]1C(=O)N1CCC([NH+]2CCOCC2)CC1	REAL300004591257	0	50	0.0	-78.64	354.27	5.86	-72.78
O=C([O-])C1=CC=CC2=C(C(=O)N3CCC([NH+]4CCOCC4)CC3)C=CC=C12	REAL300004591258	1	51	0.0	-79.93	378.73	9.54	-70.39
CC(C)[C@]1(C(=O)N2CCC([NH+]3CCOCC3)CC2)C[C@H]1C(=O)[O-]	REAL300004591259	0	51	0.0	-58.50	360.09	7.37	-51.13
CC1=CC(C(=O)[O-])=CC=C1CC(=O)N1CCC([NH+]2CCOCC2)CC1	REAL300004591260	0	51	0.0	-91.47	380.10	8.93	-82.54
O=C([O-])C1=CSC(CC(=O)N2CCC([NH+]3CCOCC3)CC2)=C1	REAL300004591261	0	45	0.0	-88.24	354.93	7.59	-80.65
O=C([O-])C1=CC=C(CC(=O)N2CCC([NH+]3CCOCC3)CC2)C=C1F	REAL300004591262	0	48	0.0	-92.77	367.93	8.47	-84.30
CC1(C)[C@H](C(=O)[O-])[C@@H]1C(=O)N1CCC([NH+]2CCOCC2)CC1	REAL300004591263	0	48	0.0	-68.50	344.83	7.30	-61.20
O=C([O-])C1=C2CCCCC2=C(C(=O)N2CCC([NH+]3CCOCC3)CC2)S1	REAL300004591264	1	52	0.0	-72.66	386.73	8.98	-63.68
O=C([O-])C12CCC(C(=O)N3CCC([NH+]4CCOCC4)CC3)(CC1)CC2	REAL300004591265	0	55	0.0	-79.81	373.82	8.10	-71.71
CC1=CC=C2NC(CNC(=O)C[N@@H+]3CCCC(C(=O)[O-])C3)=NC2=C1	REAL300004591340	0	46	0.0	-49.52	358.19	6.79	-42.73
CC1=CC=C2NC(CNC(=O)C[N@H+]3CCCC(C(=O)[O-])C3)=NC2=C1	REAL300004591340	1	46	0.0	-53.37	364.38	6.81	-46.56
CC1=CC=C2N=C(CNC(=O)C[N@@H+]3CCCC(C(=O)[O-])C3)NC2=C1	REAL300004591340	1	46	0.0	-49.25	358.21	6.79	-42.46
CC1=CC=C2N=C(CNC(=O)C[N@H+]3CCCC(C(=O)[O-])C3)NC2=C1	REAL300004591340	1	46	0.0	-53.13	364.40	6.81	-46.32
CC(C)CN(CC1=CN(C)N=C1)C(=O)C[N@@H+]1CCCC(C(=O)[O-])C1	REAL300004591479	0	52	0.0	-49.80	393.21	9.50	-40.30
CC(C)CN(CC1=CN(C)N=C1)C(=O)C[N@H+]1CCCC(C(=O)[O-])C1	REAL300004591479	1	52	0.0	-47.28	387.22	9.55	-37.73
O=C([O-])C1CCC[N@@H+](CC(=O)NCC2(CO)CCOCC2)C1	REAL300004591643	0	48	0.0	-46.74	341.39	3.29	-43.45
O=C([O-])C1CCC[N@H+](CC(=O)NCC2(CO)CCOCC2)C1	REAL300004591643	1	48	0.0	-47.71	347.60	3.35	-44.36
CN(CCC[NH+]1CCCC1)C(=O)C1=CC=CC(OCC(=O)[O-])=C1	REAL300004591726	0	47	0.0	-74.05	367.57	9.44	-64.61
CC(SC1=CC=CC=C1C(=O)N(C)CCC[NH+]1CCCC1)C(=O)[O-]	REAL300004591727	0	50	0.0	-74.09	394.82	11.00	-63.09
CCOC1=CC(C(=O)N(C)CCC[NH+]2CCCC2)=CC=C1OCC(=O)[O-]	REAL300004591728	0	54	0.0	-77.13	418.59	10.11	-67.02
CN(CCC[NH+]1CCCC1)C(=O)CCC1=CC=C(C(=O)[O-])C=C1	REAL300004591729	0	49	0.0	-76.08	384.62	11.04	-65.04
CN(CCC[NH+]1CCCC1)C(=O)C=CC1=CC=C(C(=O)[O-])C=C1	REAL300004591730	0	47	0.0	-75.28	372.25	10.73	-64.55
CN(CCC[NH+]1CCCC1)C(=O)CNS(=O)(=O)C1=CC=C(C(=O)[O-])C=C1	REAL300004591731	0	51	0.0	-73.24	417.29	5.90	-67.34
CN(CCC[NH+]1CCCC1)C(=O)C1=CC(C(=O)[O-])=CC([N+](=O)[O-])=C1	REAL300004591732	0	45	0.0	-62.32	362.84	9.79	-52.53
CN(CCC[NH+]1CCCC1)C(=O)C1=CC(C(=O)[O-])=CC([N+](=O)[O-])=C1	REAL300004591733	0	45	0.0	-62.32	362.84	9.79	-52.53
CC1=C(C(=O)[O-])C=NN1C1=CC=C(C(=O)N(C)CCC[NH+]2CCCC2)C=C1	REAL300004591734	0	53	0.0	-76.03	411.50	10.73	-65.30
CN(CCC[NH+]1CCCC1)C(=O)C1=CC(C(=O)[O-])=NN1C1=CC=CC=C1	REAL300004591735	0	50	0.0	-76.82	389.87	10.15	-66.67
CN(CCC[NH+]1CCCC1)C(=O)CCC1=CC=CC=C1C(=O)[O-]	REAL300004591736	0	49	0.0	-71.31	375.71	10.76	-60.55
CC1=CC(C(=O)N(C)CCC[NH+]2CCCC2)=CC(C)=C1OCC(=O)[O-]	REAL300004591737	0	53	0.0	-73.64	411.62	10.99	-62.65
CN(CCC[NH+]1CCCC1)C(=O)CC1=CC=CC(C(=O)[O-])=C1	REAL300004591738	0	46	0.0	-74.72	363.23	10.22	-64.50
CN(CCC[NH+]1CCCC1)C(=O)C1=CC=C(C(=O)[O-])C=C1F	REAL300004591739	0	43	0.0	-72.18	337.82	9.10	-63.08
CN(CCC[NH+]1CCCC1)C(=O)CC1=CC=C(C(=O)[O-])C=C1	REAL300004591740	0	46	0.0	-79.71	362.96	10.21	-69.50
CC1=NC(C(=O)N(C)CCC[NH+]2CCCC2)=CC=C1C(=O)[O-]	REAL300004591741	0	45	0.0	-64.72	349.69	8.88	-55.84
CN(CCC[NH+]1CCCC1)C(=O)C1=CC(Br)=CC(C(=O)[O-])=C1	REAL300004591742	0	43	0.0	-72.83	355.97	9.74	-63.09
CN(CCC[NH+]1CCCC1)C(=O)C1=CC=CC(CC(=O)[O-])=C1	REAL300004591743	0	46	0.0	-71.59	356.85	9.91	-61.68
CN(CCC[NH+]1CCCC1)C(=O)C1=CC=CC=C1C1=CC=CC=C1C(=O)[O-]	REAL300004591744	0	53	0.0	-57.79	402.36	12.26	-45.53
CC1=COC(CC(=O)[O-])=C1C(=O)N(C)CCC[NH+]1CCCC1	REAL300004591745	0	46	0.0	-68.97	368.23	9.06	-59.91
CN(CCC[NH+]1CCCC1)C(=O)CC1CCC(C(=O)[O-])CC1	REAL300004591746	0	52	0.0	-74.75	383.08	10.48	-64.27
CN(CCC[NH+]1CCCC1)C(=O)C12CCC(C(=O)[O-])(CC1)C2	REAL300004591747	0	50	0.0	-78.08	363.76	9.58	-68.50
CN(CCC[NH+]1CCCC1)C(=O)C12CCC(C(=O)[O-])(CC1)CC2	REAL300004591748	0	53	0.0	-73.59	371.26	9.78	-63.81
CN(CCC[NH+]1CCCC1)C(=O)C1=CC=NC2=C(C(=O)[O-])C=NN21	REAL300004591749	0	45	0.0	-82.89	360.95	8.39	-74.50
CN(CCC[NH+]1CCCC1)C(=O)C1=C(CC(=O)[O-])C2=CC=CC=C2N1	REAL300004591750	0	50	0.0	-77.02	394.14	9.85	-67.17
CN(CCC[NH+]1CCCC1)C(=O)CC1CCCC2=CC=C(C(=O)[O-])C=C21	REAL300004591751	0	56	0.0	-73.69	415.69	12.33	-61.36
CN(CCC[NH+]1CCCC1)C(=O)C1=CC=C(C=CC(=O)[O-])O1	REAL300004591752	0	44	0.0	-67.53	354.32	9.09	-58.44
CN(CCC[NH+]1CCCC1)C(=O)C1(C(=O)[O-])CC2(CCC2)C1	REAL300004591753	0	50	0.0	-58.88	362.00	9.79	-49.09
CN(CCC[NH+]1CCCC1)C(=O)C1=CC=C(OCC(=O)[O-])C=C1	REAL300004591754	0	47	0.0	-72.24	364.06	9.31	-62.93
CN(CCC[NH+]1CCCC1)C(=O)C1CC(C(=O)[O-])=NN1C1=CC=CC=C1	REAL300004591755	0	52	0.0	-74.94	403.84	9.92	-65.02
CN(CCC[NH+]1CCCC1)C(=O)C1=CC=C(CC(=O)[O-])C=C1	REAL300004591756	0	46	0.0	-68.47	355.24	9.81	-58.66
CN(CCC[NH+]1CCCC1)C(=O)C1=CC=C(C=CC(=O)[O-])C=C1	REAL300004591757	0	47	0.0	-74.16	365.15	10.33	-63.83
CN(CCC[NH+]1CCCC1)C(=O)C=CC1=CC(C(=O)[O-])=CO1	REAL300004591758	0	44	0.0	-71.70	356.50	8.96	-62.74
CN(CCC[NH+]1CCCC1)C(=O)C1=CC=CC=C1CCC(=O)[O-]	REAL300004591759	0	49	0.0	-66.91	375.37	10.68	-56.23
CN(CCC[NH+]1CCCC1)C(=O)COCC1=C(C(=O)[O-])N=CO1	REAL300004591760	0	46	0.0	-77.20	371.33	5.32	-71.88
CN(CCC[NH+]1CCCC1)C(=O)C=CC1=CC=C(C(=O)[O-])O1	REAL300004591761	0	44	0.0	-69.48	358.07	9.31	-60.17
CC1=CC=C(C(=O)N(C)CCC[NH+]2CCCC2)C=C1C(=O)[O-]	REAL300004591762	0	46	0.0	-77.98	350.68	9.68	-68.30
CC1=NC=C(C(=O)[O-])C=C1C(=O)N(C)CCC[NH+]1CCCC1	REAL300004591763	0	45	0.0	-65.86	351.04	8.04	-57.82
CN(CCC[NH+]1CCCC1)C(=O)CCCN1C=CC(C(=O)[O-])=N1	REAL300004591764	0	49	0.0	-86.33	387.97	9.07	-77.26
CN(CCC[NH+]1CCCC1)C(=O)[C@H]1CC[C@@H](CCC(=O)[O-])O1	REAL300004591765	0	50	0.0	-77.85	377.97	9.26	-68.59
CN(CCC[NH+]1CCCC1)C(=O)CC[C@@H]1C[C@H](C(=O)[O-])CO1	REAL300004591766	0	50	0.0	-69.55	381.09	8.32	-61.23
CN(CCC[NH+]1CCCC1)C(=O)[C@@H]1C2C=CC(CC2)[C@@H]1C(=O)[O-]	REAL300004591767	0	51	0.0	-53.16	367.00	10.82	-42.34
CN(CCC[NH+]1CCCC1)C(=O)C1(C(=O)[O-])CC1C1=CC=CC=C1	REAL300004591769	0	50	0.0	-59.65	379.22	10.90	-48.75
CN(CCC[NH+]1CCCC1)C(=O)C1=C(CC(=O)[O-])C2=CC=CC=C2N1	REAL300004591770	0	50	0.0	-77.02	394.14	9.85	-67.17
CN(CCC[NH+]1CCCC1)C(=O)CN1C=C(C(=O)[O-])C2=CC=CC=C21	REAL300004591771	0	50	0.0	-85.48	394.69	11.51	-73.97
CC1=CC=C(C(=O)[O-])C=C1C(=O)N(C)CCC[NH+]1CCCC1	REAL300004591772	0	46	0.0	-69.51	354.05	9.72	-59.79
CC1=C(C(=O)[O-])C=NC=C1C(=O)N(C)CCC[NH+]1CCCC1	REAL300004591773	0	45	0.0	-68.40	345.99	7.86	-60.54
CC1=CC(C(=O)[O-])=CC=C1C(=O)N(C)CCC[NH+]1CCCC1	REAL300004591774	0	46	0.0	-72.66	355.77	9.77	-62.89
CN(CCC[NH+]1CCCC1)C(=O)C1=CC=C(C(=O)[O-])C=C1Cl	REAL300004591775	0	43	0.0	-71.12	345.93	9.53	-61.59
CN(CCC[NH+]1CCCC1)C(=O)C1CC2(CC(C(=O)[O-])C2)C1	REAL300004591776	0	50	0.0	-72.86	376.08	10.21	-62.65
COC1=CC(C(=O)[O-])=NC(C(=O)N(C)CCC[NH+]2CCCC2)=C1	REAL300004591777	0	46	0.0	-61.87	362.29	7.58	-54.29
CN(CCC[NH+]1CCCC1)C(=O)C1=CC=C(CCC(=O)[O-])C=C1	REAL300004591778	0	49	0.0	-71.21	376.63	10.61	-60.60
CN(CCC[NH+]1CCCC1)C(=O)C1CC2(C1)C(C(=O)[O-])C2(F)F	REAL300004591779	0	47	0.0	-71.26	371.07	9.96	-61.30
CC1=C(C(=O)N(C)CCC[NH+]2CCCC2)C=C(C(=O)[O-])S1	REAL300004591780	0	43	0.0	-64.72	345.53	9.00	-55.72
CN(CCC[NH+]1CCCC1)C(=O)C1=CC2=C(SC(C(=O)[O-])=C2)S1	REAL300004591781	0	43	0.0	-77.01	362.01	9.51	-67.50
COC1=CC(C(=O)[O-])=C(Cl)C(C(=O)N(C)CCC[NH+]2CCCC2)=C1	REAL300004591782	0	47	0.0	-73.27	371.14	8.72	-64.55
CC1=C(C(=O)[O-])C=CC(F)=C1C(=O)N(C)CCC[NH+]1CCCC1	REAL300004591783	0	46	0.0	-63.01	362.73	9.79	-53.22
CN(CCC[NH+]1CCCC1)C(=O)C1=CC2=C(C(=O)[O-])C=CC=C2S1	REAL300004591784	0	46	0.0	-82.32	368.77	10.31	-72.01
CN(CCC[NH+]1CCCC1)C(=O)CCC1=CC=CN=C1C(=O)[O-]	REAL300004591785	0	48	0.0	-69.38	371.85	8.98	-60.40
CN(CCC[NH+]1CCCC1)C(=O)/C=C/C1=CC=C(C(=O)[O-])C=C1	REAL300004591786	0	47	0.0	-75.29	372.25	10.73	-64.56
CN(CCC[NH+]1CCCC1)C(=O)C1(C(=O)[O-])CC2(CCC2)C1	REAL300004591787	0	50	0.0	-58.88	362.00	9.79	-49.09
CN(CCC[NH+]1CCCC1)C(=O)C1=CC2=C(N1)C(C(=O)[O-])=CS2	REAL300004591788	0	44	0.0	-66.73	359.37	8.82	-57.91
CN(CCC[NH+]1CCCC1)C(=O)C1=CC2=C(C=C(C(=O)[O-])S2)N1	REAL300004591789	0	44	0.0	-74.63	359.38	8.93	-65.70
CN(CCC[NH+]1CCCC1)C(=O)C1=CC2=C(N1)C(C(=O)[O-])=CO2	REAL300004591790	0	44	0.0	-68.21	349.11	7.84	-60.37
CC1=C(C(=O)[O-])C=CC=C1C(=O)N(C)CCC[NH+]1CCCC1	REAL300004591791	0	46	0.0	-72.50	350.56	9.68	-62.82
CN(CCC[NH+]1CCCC1)C(=O)C=CC1=CC=C(C(=O)[O-])N=C1	REAL300004591792	0	46	0.0	-76.87	367.76	8.93	-67.94
CN(CCC[NH+]1CCCC1)C(=O)[C@@H]1[C@H]2CC[C@H](O2)[C@@H]1C(=O)[O-]	REAL300004591793	0	48	0.0	-58.05	354.94	8.19	-49.86
CN(CCC[NH+]1CCCC1)C(=O)C1=CC=CC2=C(C(=O)[O-])C=CC=C12	REAL300004591794	0	49	0.0	-76.12	375.82	11.27	-64.85
CC1=CC(C(=O)[O-])=CC=C1CC(=O)N(C)CCC[NH+]1CCCC1	REAL300004591795	0	49	0.0	-80.50	378.06	10.58	-69.92
CN(CCC[NH+]1CCCC1)C(=O)CC1=CC(C(=O)[O-])=CS1	REAL300004591796	0	43	0.0	-78.89	354.50	9.35	-69.54
CN(CCC[NH+]1CCCC1)C(=O)CC1=CC=C(C(=O)[O-])C(F)=C1	REAL300004591797	0	46	0.0	-83.02	367.78	10.26	-72.76
CN(CCC[NH+]1CCCC1)C(=O)C1=C2CCCCC2=C(C(=O)[O-])S1	REAL300004591798	0	50	0.0	-71.34	383.02	10.61	-60.73
CN(CCC[NH+]1CCCC1)C(=O)C12CCC(C(=O)[O-])(CC1)CC2	REAL300004591799	0	53	0.0	-73.59	371.26	9.78	-63.81
CS(=O)(=O)C1=CC=CC(CNC(=O)C[N@@H+]2CCCC(C(=O)[O-])C2)=C1	REAL300004591925	0	46	0.0	-53.41	371.19	4.92	-48.49
CS(=O)(=O)C1=CC=CC(CNC(=O)C[N@H+]2CCCC(C(=O)[O-])C2)=C1	REAL300004591925	1	46	0.0	-56.40	377.40	4.94	-51.46
C[NH+](C)C1(CNC(=O)C2=CC=C(C(=O)[O-])C=C2)CCOCC1	REAL300004591978	0	44	0.0	-75.80	320.12	6.53	-69.27
C[NH+](C)C1(CNC(=O)C2=CC=CC(OCC(=O)[O-])=C2)CCOCC1	REAL300004591979	0	48	0.0	-84.08	354.42	6.12	-77.96
C[NH+](C)C1(CNC(=O)C2=CC=CC(C(=O)[O-])=C2)CCOCC1	REAL300004591980	0	44	0.0	-86.78	323.35	5.85	-80.93
C[NH+](C)C1(CNC(=O)C2=CC=C(C(=O)[O-])S2)CCOCC1	REAL300004591981	0	41	0.0	-65.47	317.63	5.01	-60.46
C[NH+](C)C1(CNC(=O)C2=CC=CC(C(=O)[O-])=N2)CCOCC1	REAL300004591982	0	43	0.0	-54.38	321.46	4.12	-50.26
CC(SC1=CC=CC=C1C(=O)NCC1([NH+](C)C)CCOCC1)C(=O)[O-]	REAL300004591983	0	51	0.0	-85.10	375.98	7.60	-77.50
CCOC1=CC(C(=O)NCC2([NH+](C)C)CCOCC2)=CC=C1OCC(=O)[O-]	REAL300004591984	0	55	0.0	-81.69	405.41	6.81	-74.88
C[NH+](C)C1(CNC(=O)CCC2=CC=C(C(=O)[O-])C=C2)CCOCC1	REAL300004591985	0	50	0.0	-81.02	366.19	8.02	-73.00
C[NH+](C)C1(CNC(=O)C2=CC=NC(C(=O)[O-])=C2)CCOCC1	REAL300004591986	0	43	0.0	-89.35	319.42	4.08	-85.27
C[NH+](C)C1(CNC(=O)C=CC2=CC=C(C(=O)[O-])C=C2)CCOCC1	REAL300004591987	0	48	0.0	-81.45	357.94	7.03	-74.42
C[NH+](C)C1(CNC(=O)CNS(=O)(=O)C2=CC=C(C(=O)[O-])C=C2)CCOCC1	REAL300004591988	0	52	0.0	-80.41	402.14	2.22	-78.19
C[NH+](C)C1(CNC(=O)C2=CC(C(=O)[O-])=CC([N+](=O)[O-])=C2)CCOCC1	REAL300004591989	0	46	0.0	-77.95	351.50	6.51	-71.44
C[NH+](C)C1(CNC(=O)C2=CC(C(=O)[O-])=CC([N+](=O)[O-])=C2)CCOCC1	REAL300004591990	0	46	0.0	-77.95	351.50	6.51	-71.44
CC1=C(C(=O)[O-])C=NN1C1=CC=C(C(=O)NCC2([NH+](C)C)CCOCC2)C=C1	REAL300004591991	0	54	0.0	-84.62	398.41	7.41	-77.21
C[NH+](C)C1(CNC(=O)C2=CC(C(=O)[O-])=NN2C2=CC=CC=C2)CCOCC1	REAL300004591992	0	51	0.0	-73.57	378.20	7.48	-66.09
C[NH+](C)C1(CNC(=O)CCC2=CC=CC=C2C(=O)[O-])CCOCC1	REAL300004591993	0	50	0.0	-64.01	357.73	7.73	-56.28
CC1=CC(C(=O)NCC2([NH+](C)C)CCOCC2)=CC(C)=C1OCC(=O)[O-]	REAL300004591994	0	54	0.0	-79.14	396.12	7.59	-71.55
C[NH+](C)C1(CNC(=O)CC2=CC=CC(C(=O)[O-])=C2)CCOCC1	REAL300004591995	0	47	0.0	-82.22	344.80	7.20	-75.02
C[NH+](C)C1(CNC(=O)C2CCCC(C(=O)[O-])C2)CCOCC1	REAL300004591996	0	50	0.0	-85.99	342.43	5.89	-80.10
C[NH+](C)C1(CNC(=O)C2=CC=C(C(=O)[O-])N=C2)CCOCC1	REAL300004591997	0	43	0.0	-74.55	319.21	4.08	-70.47
C[NH+](C)C1(CNC(=O)C2=CC=C(C(=O)[O-])C=N2)CCOCC1	REAL300004591998	0	43	0.0	-63.20	320.78	4.12	-59.08
C[NH+](C)C1(CNC(=O)CC(C)(C)CC(=O)[O-])CCOCC1	REAL300004591999	0	49	0.0	-75.43	332.58	5.27	-70.16
C[NH+](C)C1(CNC(=O)C2=CC=C(C(=O)[O-])C=C2F)CCOCC1	REAL300004592000	0	44	0.0	-76.50	327.86	5.92	-70.58
C[NH+](C)C1(CNC(=O)C2=CN=C(C(=O)[O-])C=N2)CCOCC1	REAL300004592001	0	42	0.0	-65.86	316.33	2.25	-63.61
C[NH+](C)C1(CNC(=O)[C@H]2CC[C@H](C(=O)[O-])CC2)CCOCC1	REAL300004592002	0	50	0.0	-75.37	348.22	6.05	-69.32
C[NH+](C)C1(CNC(=O)C2CCC(C(=O)[O-])CC2)CCOCC1	REAL300004592003	0	50	0.0	-75.80	346.25	6.77	-69.03
C[NH+](C)C1(CNC(=O)CC2=CC=C(C(=O)[O-])C=C2)CCOCC1	REAL300004592004	0	47	0.0	-89.36	344.80	7.21	-82.15
C[NH+](C)C1(CNC(=O)CN2C=C(C(=O)[O-])N=N2)CCOCC1	REAL300004592005	0	43	0.0	-91.17	325.23	2.49	-88.68
CC1=NC(C(=O)NCC2([NH+](C)C)CCOCC2)=CC=C1C(=O)[O-]	REAL300004592006	0	46	0.0	-63.88	337.21	4.63	-59.25
C[NH+](C)C1(CNC(=O)C2=CC(Br)=CC(C(=O)[O-])=C2)CCOCC1	REAL300004592007	0	44	0.0	-78.58	344.63	6.45	-72.13
C[NH+](C)C1(CNC(=O)C2=CC=C(C(=O)[O-])C=C2)CCOCC1	REAL300004592008	0	44	0.0	-75.80	320.12	6.53	-69.27
C[NH+](C)C1(CNC(=O)C2=CC=CC(CC(=O)[O-])=C2)CCOCC1	REAL300004592009	0	47	0.0	-79.56	345.61	6.61	-72.95
C[NH+](C)C1(CNC(=O)C2=CC=CC=C2C2=CC=CC=C2C(=O)[O-])CCOCC1	REAL300004592010	0	54	0.0	-75.31	389.39	9.23	-66.08
C[NH+](C)C1(CNC(=O)C2=C(CC(=O)[O-])OC=C2)CCOCC1	REAL300004592011	0	44	0.0	-78.48	325.80	4.75	-73.73
CC1=COC(CC(=O)[O-])=C1C(=O)NCC1([NH+](C)C)CCOCC1	REAL300004592012	0	47	0.0	-70.19	352.63	5.38	-64.81
C[NH+](C)C1(CNC(=O)C2=CC(C(=O)[O-])=CC=N2)CCOCC1	REAL300004592013	0	43	0.0	-71.68	320.94	4.13	-67.55
C[NH+](C)C1(CNC(=O)CC2CCC(C(=O)[O-])CC2)CCOCC1	REAL300004592014	0	53	0.0	-69.49	357.84	7.24	-62.25
C[NH+](C)C1(CNC(=O)C23CCC(C(=O)[O-])(CC2)C3)CCOCC1	REAL300004592015	0	51	0.0	-86.61	357.48	6.22	-80.39
C[NH+](C)C1(CNC(=O)C23CCC(C(=O)[O-])(CC2)CC3)CCOCC1	REAL300004592016	0	54	0.0	-78.67	362.00	7.36	-71.31
C[NH+](C)C1(CNC(=O)CC(C)(C)CC(=O)[O-])CCOCC1	REAL300004592017	0	49	0.0	-75.43	332.58	5.27	-70.16
C[NH+](C)C1(CNC(=O)C2=CC=NC3=C(C(=O)[O-])C=NN32)CCOCC1	REAL300004592018	0	46	0.0	-71.27	345.20	5.15	-66.12
C[NH+](C)C1(CNC(=O)C2=C(CC(=O)[O-])C3=CC=CC=C3N2)CCOCC1	REAL300004592019	0	51	0.0	-79.69	375.47	6.55	-73.14
C[NH+](C)C1(CNC(=O)CC2CCCC3=CC=C(C(=O)[O-])C=C32)CCOCC1	REAL300004592020	0	57	0.0	-70.41	402.34	8.74	-61.67
CC1=C(C(=O)NCC2([NH+](C)C)CCOCC2)C=C(C(=O)[O-])O1	REAL300004592021	0	44	0.0	-64.37	326.47	5.00	-59.37
CC1=C(C(=O)[O-])OC(C(=O)NCC2([NH+](C)C)CCOCC2)=C1	REAL300004592022	0	44	0.0	-58.36	327.69	4.82	-53.54
C[NH+](C)C1(CNC(=O)CN2C=C(C(=O)[O-])C=N2)CCOCC1	REAL300004592023	0	44	0.0	-85.71	326.87	4.68	-81.03
C[NH+](C)C1(CNC(=O)C2=CC=C(C=CC(=O)[O-])O2)CCOCC1	REAL300004592024	0	45	0.0	-63.48	342.90	5.43	-58.05
C[NH+](C)C1(CNC(=O)C2(C(=O)[O-])CC3(CCC3)C2)CCOCC1	REAL300004592025	0	51	0.0	-51.83	354.33	6.56	-45.27
C[NH+](C)C1(CNC(=O)C2=CC=C(OCC(=O)[O-])C=C2)CCOCC1	REAL300004592026	0	48	0.0	-76.96	354.42	6.13	-70.83
C[NH+](C)C1(CNC(=O)C2CC(C(=O)[O-])=NN2C2=CC=CC=C2)CCOCC1	REAL300004592027	0	53	0.0	-88.13	391.65	6.42	-81.71
C[NH+](C)C1(CNC(=O)CCSCC(=O)[O-])CCOCC1	REAL300004592028	0	44	0.0	-73.40	333.25	5.03	-68.37
C[NH+](C)C1(CNC(=O)C2=CC=C(C(=O)[O-])C=N2)CCOCC1	REAL300004592029	0	43	0.0	-63.20	320.78	4.12	-59.08
CN1N=C(C(=O)[O-])C=C1C(=O)NCC1([NH+](C)C)CCOCC1	REAL300004592030	0	44	0.0	-85.65	315.86	4.10	-81.55
C[C@@H]1C[C@H](C(=O)NCC2([NH+](C)C)CCOCC2)O[C@H]1C(=O)[O-]	REAL300004592031	0	48	0.0	-80.00	345.32	5.34	-74.66
C[NH+](C)C1(CNC(=O)C(C)(C)CCC(=O)[O-])CCOCC1	REAL300004592032	0	49	0.0	-81.32	341.39	5.38	-75.94
C[NH+](C)C1(CNC(=O)C2=CC=C(CC(=O)[O-])C=C2)CCOCC1	REAL300004592033	0	47	0.0	-71.17	342.30	7.30	-63.87
C[NH+](C)C1(CNC(=O)C2=CC=C(C=CC(=O)[O-])C=C2)CCOCC1	REAL300004592034	0	48	0.0	-81.63	352.20	7.82	-73.81
C[NH+](C)C1(CNC(=O)C=CC2=CC(C(=O)[O-])=CO2)CCOCC1	REAL300004592035	0	45	0.0	-76.89	339.20	5.98	-70.91
C[NH+](C)C1(CNC(=O)C2=CC=CC=C2CCC(=O)[O-])CCOCC1	REAL300004592036	0	50	0.0	-85.04	357.88	7.30	-77.74
C[NH+](C)C1(CNC(=O)COCC2=C(C(=O)[O-])N=CO2)CCOCC1	REAL300004592037	0	47	0.0	-83.04	356.20	1.58	-81.46
C[NH+](C)C1(CNC(=O)C=CC2=CC=C(C(=O)[O-])O2)CCOCC1	REAL300004592038	0	45	0.0	-70.19	340.73	6.32	-63.87
CC1=CC=C(C(=O)NCC2([NH+](C)C)CCOCC2)C=C1C(=O)[O-]	REAL300004592039	0	47	0.0	-87.40	338.91	6.37	-81.03
C[NH+](C)C1(CNC(=O)C2=CN=CC(C(=O)[O-])=C2)CCOCC1	REAL300004592040	0	43	0.0	-77.96	318.50	4.05	-73.91
CC1=NC=C(C(=O)[O-])C=C1C(=O)NCC1([NH+](C)C)CCOCC1	REAL300004592041	0	46	0.0	-58.97	334.36	4.70	-54.27
C[NH+](C)C1(CNC(=O)CN2C=CC(C(=O)[O-])=N2)CCOCC1	REAL300004592042	0	44	0.0	-98.97	326.20	4.70	-94.27
C[NH+](C)C1(CNC(=O)CCCN2C=CC(C(=O)[O-])=N2)CCOCC1	REAL300004592043	0	50	0.0	-98.40	373.10	5.38	-93.02
C[NH+](C)C1(CNC(=O)[C@H]2CC[C@@H](CCC(=O)[O-])O2)CCOCC1	REAL300004592044	0	51	0.0	-84.93	363.88	6.44	-78.49
C[NH+](C)C1(CNC(=O)CC[C@@H]2C[C@H](C(=O)[O-])CO2)CCOCC1	REAL300004592045	0	51	0.0	-77.87	366.23	4.64	-73.23
CC1=C(C(=O)NCC2([NH+](C)C)CCOCC2)OC(C(=O)[O-])=C1	REAL300004592046	0	44	0.0	-58.39	327.56	4.92	-53.47
C[NH+](C)C1(CNC(=O)[C@@H]2C3C=CC(CC3)[C@@H]2C(=O)[O-])CCOCC1	REAL300004592047	0	52	0.0	-51.32	340.27	7.79	-43.53
C[NH+](C)C1(CNC(=O)[C@H]2CCCC[C@H]2C(=O)[O-])CCOCC1	REAL300004592048	0	50	0.0	-72.92	336.15	7.06	-65.86
C[NH+](C)C1(CNC(=O)CN2CCCC(C(=O)[O-])C2)CCOCC1	REAL300004592049	1	52	0.0	-72.46	363.23	3.92	-68.54
C[NH+](C)C1(CNC(=O)C2(C(=O)[O-])CC2C2=CC=CC=C2)CCOCC1	REAL300004592050	0	51	0.0	-47.01	360.76	8.29	-38.72
C[NH+](C)C1(CNC(=O)C2=C(CC(=O)[O-])C3=CC=CC=C3N2)CCOCC1	REAL300004592051	0	51	0.0	-79.69	375.47	6.55	-73.14
C[NH+](C)C1(CNC(=O)CN2C=C(C(=O)[O-])C3=CC=CC=C32)CCOCC1	REAL300004592052	0	51	0.0	-100.01	378.15	8.66	-91.35
C[NH+](C)C1(CNC(=O)C2CC3(CC3C(=O)[O-])C2)CCOCC1	REAL300004592053	0	48	0.0	-65.35	340.49	6.84	-58.51
CC(C)[C@@]1(C(=O)[O-])C[C@@H]1C(=O)NCC1([NH+](C)C)CCOCC1	REAL300004592054	0	50	0.0	-82.30	353.06	7.04	-75.26
CC1=CC=C(C(=O)[O-])C=C1C(=O)NCC1([NH+](C)C)CCOCC1	REAL300004592055	0	47	0.0	-58.04	339.52	6.51	-51.53
C[NH+](C)C1(CNC(=O)C2=C(C(=O)[O-])SC=C2)CCOCC1	REAL300004592056	0	41	0.0	-80.88	313.43	5.71	-75.17
CC1=C(C(=O)[O-])C=NC=C1C(=O)NCC1([NH+](C)C)CCOCC1	REAL300004592057	0	46	0.0	-76.11	329.04	4.56	-71.55
CC1=CC(C(=O)[O-])=CC=C1C(=O)NCC1([NH+](C)C)CCOCC1	REAL300004592058	0	47	0.0	-76.46	338.91	6.52	-69.94
C[NH+](C)C1(CNC(=O)C2=CC=C(C(=O)[O-])C=C2Cl)CCOCC1	REAL300004592059	0	44	0.0	-74.89	335.82	6.35	-68.54
C[NH+](C)C1(CNC(=O)C2CC3(CC(C(=O)[O-])C3)C2)CCOCC1	REAL300004592060	0	51	0.0	-79.23	361.04	7.49	-71.74
COC1=CC(C(=O)[O-])=NC(C(=O)NCC2([NH+](C)C)CCOCC2)=C1	REAL300004592061	0	47	0.0	-52.87	351.19	3.44	-49.43
CN1C(C(=O)[O-])=CC=C1C(=O)NCC1([NH+](C)C)CCOCC1	REAL300004592062	0	45	0.0	-66.72	316.05	5.63	-61.09
C[NH+](C)C1(CNC(=O)C2=CC=C(CCC(=O)[O-])C=C2)CCOCC1	REAL300004592063	0	50	0.0	-75.54	363.70	8.11	-67.43
CC1=NNC(C(=O)NCC2([NH+](C)C)CCOCC2)=C1C(=O)[O-]	REAL300004592064	0	44	0.0	-76.71	318.87	3.67	-73.04
C[NH+](C)C1(CNC(=O)C2CC3(C2)C(C(=O)[O-])C3(F)F)CCOCC1	REAL300004592065	0	48	0.0	-77.10	354.20	7.03	-70.07
C[NH+](C)C1(CNC(=O)C2=CSC(C(=O)[O-])=N2)CCOCC1	REAL300004592066	0	40	0.0	-54.99	309.79	3.69	-51.30
CC1=C(C(=O)NCC2([NH+](C)C)CCOCC2)C=C(C(=O)[O-])S1	REAL300004592067	0	44	0.0	-60.20	332.60	5.68	-54.52
C[NH+](C)C1(CNC(=O)C2=CC3=C(SC(C(=O)[O-])=C3)S2)CCOCC1	REAL300004592068	0	44	0.0	-76.88	353.21	6.39	-70.49
COC1=CC(C(=O)[O-])=C(Cl)C(C(=O)NCC2([NH+](C)C)CCOCC2)=C1	REAL300004592069	0	48	0.0	-78.89	361.05	5.54	-73.35
CC1=C(C(=O)[O-])C=CC(F)=C1C(=O)NCC1([NH+](C)C)CCOCC1	REAL300004592070	0	47	0.0	-62.39	347.14	6.13	-56.26
C[NH+](C)C1(CNC(=O)C2=CC3=C(C(=O)[O-])C=CC=C3S2)CCOCC1	REAL300004592071	0	47	0.0	-83.18	358.51	7.12	-76.06
C[NH+](C)C1(CNC(=O)CCC2=CC=CN=C2C(=O)[O-])CCOCC1	REAL300004592072	0	49	0.0	-79.20	353.84	6.07	-73.13
C[NH+](C)C1(CNC(=O)C23CC(C(=O)[O-])(C2)CO3)CCOCC1	REAL300004592073	0	46	0.0	-68.03	329.98	4.12	-63.91
C[NH+](C)C1(CNC(=O)/C=C/C2=CC=C(C(=O)[O-])C=C2)CCOCC1	REAL300004592074	0	48	0.0	-80.68	357.86	7.04	-73.64
C[NH+](C)C1(CNC(=O)C2(C(=O)[O-])CC3(CCC3)C2)CCOCC1	REAL300004592075	0	51	0.0	-51.83	354.33	6.56	-45.27
CN1N=CC(C(=O)[O-])=C1C(=O)NCC1([NH+](C)C)CCOCC1	REAL300004592076	0	44	0.0	-82.96	310.04	5.06	-77.90
C[NH+](C)C1(CNC(=O)C2=CC3=C(N2)C(C(=O)[O-])=CS3)CCOCC1	REAL300004592077	0	45	0.0	-61.46	348.51	4.86	-56.60
C[NH+](C)C1(CNC(=O)C2=CC3=C(C=C(C(=O)[O-])S3)N2)CCOCC1	REAL300004592078	0	45	0.0	-77.36	348.70	4.99	-72.37
C[NH+](C)C1(CNC(=O)C2=CC3=C(N2)C(C(=O)[O-])=CO3)CCOCC1	REAL300004592079	0	45	0.0	-64.04	339.86	3.99	-60.05
CC1=C(C(=O)[O-])C=CC=C1C(=O)NCC1([NH+](C)C)CCOCC1	REAL300004592080	0	47	0.0	-83.63	333.47	6.35	-77.28
C[NH+](C)C1(CNC(=O)C=CC2=CC=C(C(=O)[O-])N=C2)CCOCC1	REAL300004592081	0	47	0.0	-82.02	350.42	5.94	-76.08
C[NH+](C)C1(CNC(=O)C2=CC(C(=O)[O-])=CS2)CCOCC1	REAL300004592082	0	41	0.0	-79.64	316.56	4.85	-74.79
C[NH+](C)C1(CNC(=O)[C@@H]2[C@H]3CC[C@H](O3)[C@@H]2C(=O)[O-])CCOCC1	REAL300004592083	0	49	0.0	-72.68	343.24	4.14	-68.54
C[NH+](C)C1(CNC(=O)C2=CC=CC3=C(C(=O)[O-])C=CC=C23)CCOCC1	REAL300004592084	0	50	0.0	-85.36	359.25	7.88	-77.48
CC(C)[C@]1(C(=O)NCC2([NH+](C)C)CCOCC2)C[C@H]1C(=O)[O-]	REAL300004592085	0	50	0.0	-41.57	352.22	5.94	-35.63
CC1=CC(C(=O)[O-])=CC=C1CC(=O)NCC1([NH+](C)C)CCOCC1	REAL300004592086	0	50	0.0	-92.19	364.80	6.98	-85.21
C[NH+](C)C1(CNC(=O)CC2=CC(C(=O)[O-])=CS2)CCOCC1	REAL300004592087	0	44	0.0	-82.95	336.34	6.35	-76.60
C[NH+](C)C1(CNC(=O)CC2=CC=C(C(=O)[O-])C(F)=C2)CCOCC1	REAL300004592088	0	47	0.0	-93.02	352.63	6.54	-86.48
C[NH+](C)C1(CNC(=O)C2=C3CCCCC3=C(C(=O)[O-])S2)CCOCC1	REAL300004592089	0	51	0.0	-65.42	372.35	7.38	-58.04
C[NH+](C)C1(CNC(=O)C23CCC(C(=O)[O-])(CC2)CC3)CCOCC1	REAL300004592090	0	54	0.0	-78.67	362.00	7.36	-71.31
CC(C)(CNC(=O)C[N@@H+]1CCCC(C(=O)[O-])C1)C1=CC=NC=C1	REAL300004592148	0	48	0.0	-51.70	361.16	7.49	-44.21
CC(C)(CNC(=O)C[N@H+]1CCCC(C(=O)[O-])C1)C1=CC=NC=C1	REAL300004592148	1	48	0.0	-48.79	354.44	7.05	-41.74
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O=C([O-])C1(C(=O)N2CCC3(C2)CC[NH+](CC2=CC=CC=C2)CC3)CC1	REAL300004592198	0	51	0.0	-68.36	377.13	10.87	-57.49
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CC(C)(CC(=O)[O-])CC(=O)N1CCC2(C1)CC[NH+](CC1=CC=CC=C1)CC2	REAL300004592202	0	59	0.0	-76.16	419.29	12.09	-64.07
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O=C([O-])[C@H]1CC[C@H](C(=O)N2CCC3(C2)CC[NH+](CC2=CC=CC=C2)CC3)CC1	REAL300004592205	0	60	0.0	-76.71	436.54	12.84	-63.87
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O=C([O-])C1=CC=C(CC(=O)N2CCC3(C2)CC[NH+](CC2=CC=CC=C2)CC3)C=C1	REAL300004592207	0	57	0.0	-86.38	434.81	13.35	-73.03
O=C([O-])C1=CN(CC(=O)N2CCC3(C2)CC[NH+](CC2=CC=CC=C2)CC3)N=N1	REAL300004592208	0	53	0.0	-88.37	411.65	9.25	-79.12
CC1=NC(C(=O)N2CCC3(C2)CC[NH+](CC2=CC=CC=C2)CC3)=CC=C1C(=O)[O-]	REAL300004592209	0	56	0.0	-72.60	421.23	11.81	-60.79
O=C([O-])C1=CC=C(C(=O)N2CCC3(C2)CC[NH+](CC2=CC=CC=C2)CC3)C=C1	REAL300004592210	0	54	0.0	-79.47	406.28	12.16	-67.31
O=C([O-])[C@@H]1CC[C@H](C(=O)N2CCC3(C2)CC[NH+](CC2=CC=CC=C2)CC3)C1	REAL300004592211	0	57	0.0	-83.19	415.20	12.08	-71.11
O=C([O-])CC1=CC=CC(C(=O)N2CCC3(C2)CC[NH+](CC2=CC=CC=C2)CC3)=C1	REAL300004592212	0	57	0.0	-89.89	427.36	12.94	-76.95
O=C([O-])CC1=C(C(=O)N2CCC3(C2)CC[NH+](CC2=CC=CC=C2)CC3)C=CO1	REAL300004592213	0	54	0.0	-87.39	408.30	11.32	-76.07
CC1=COC(CC(=O)[O-])=C1C(=O)N1CCC2(C1)CC[NH+](CC1=CC=CC=C1)CC2	REAL300004592214	0	57	0.0	-72.63	434.21	12.03	-60.60
O=C([O-])C1=CC=NC(C(=O)N2CCC3(C2)CC[NH+](CC2=CC=CC=C2)CC3)=C1	REAL300004592215	0	53	0.0	-82.74	405.13	11.32	-71.42
O=C([O-])C12CC(C(=O)N3CCC4(C3)CC[NH+](CC3=CC=CC=C3)CC4)(C1)C2	REAL300004592216	0	55	0.0	-79.34	410.54	12.10	-67.24
O=C([O-])C1(C(=O)N2CCC3(C2)CC[NH+](CC2=CC=CC=C2)CC3)CCC1	REAL300004592217	0	54	0.0	-70.92	395.45	11.19	-59.73
CC(C)(C(=O)[O-])C(=O)N1CCC2(C1)CC[NH+](CC1=CC=CC=C1)CC2	REAL300004592218	0	53	0.0	-91.00	382.17	11.49	-79.51
O=C([O-])C1CCC(CC(=O)N2CCC3(C2)CC[NH+](CC2=CC=CC=C2)CC3)CC1	REAL300004592219	0	63	0.0	-75.08	447.62	13.33	-61.75
O=C([O-])C12CCC(C(=O)N3CCC4(C3)CC[NH+](CC3=CC=CC=C3)CC4)(CC1)C2	REAL300004592220	0	61	0.0	-83.80	435.89	12.74	-71.06
CC(C)(CC(=O)[O-])CC(=O)N1CCC2(C1)CC[NH+](CC1=CC=CC=C1)CC2	REAL300004592221	0	59	0.0	-76.16	419.29	12.09	-64.07
O=C([O-])CCCC(=O)N1CCC2(C1)CC[NH+](CC1=CC=CC=C1)CC2	REAL300004592222	0	53	0.0	-79.52	396.94	11.26	-68.26
CC(CC(=O)[O-])CC(=O)N1CCC2(C1)CC[NH+](CC1=CC=CC=C1)CC2	REAL300004592223	0	56	0.0	-77.28	409.21	11.73	-65.55
O=C([O-])C1=CC(C(=O)N2CCC3(C2)CC[NH+](CC2=CC=CC=C2)CC3)=NO1	REAL300004592224	0	50	0.0	-70.18	388.88	10.49	-59.69
O=C([O-])C1(C(=O)N2CCC3(C2)CC[NH+](CC2=CC=CC=C2)CC3)CCCC1	REAL300004592225	0	57	0.0	-70.65	406.29	11.81	-58.84
CC1=C(C(=O)N2CCC3(C2)CC[NH+](CC2=CC=CC=C2)CC3)C=C(C(=O)[O-])O1	REAL300004592226	0	54	0.0	-73.38	409.13	11.55	-61.83
CC1=C(C(=O)[O-])OC(C(=O)N2CCC3(C2)CC[NH+](CC2=CC=CC=C2)CC3)=C1	REAL300004592227	0	54	0.0	-69.50	412.32	11.71	-57.79
O=C([O-])C1=CN(CC(=O)N2CCC3(C2)CC[NH+](CC2=CC=CC=C2)CC3)N=C1	REAL300004592228	0	54	0.0	-85.10	416.58	10.72	-74.38
O=C([O-])C=CC1=CC=C(C(=O)N2CCC3(C2)CC[NH+](CC2=CC=CC=C2)CC3)O1	REAL300004592229	0	55	0.0	-71.48	427.77	12.25	-59.23
O=C([O-])C1(C(=O)N2CCC3(C2)CC[NH+](CC2=CC=CC=C2)CC3)CC2(CCC2)C1	REAL300004592230	0	61	0.0	-64.25	440.02	13.04	-51.21
O=C([O-])CSCCC(=O)N1CCC2(C1)CC[NH+](CC1=CC=CC=C1)CC2	REAL300004592231	0	54	0.0	-75.34	419.97	11.86	-63.48
O=C([O-])C1=CC=C(C(=O)N2CCC3(C2)CC[NH+](CC2=CC=CC=C2)CC3)N=C1	REAL300004592232	0	53	0.0	-70.81	405.00	11.45	-59.36
O=C([O-])COCC(=O)N1CCC2(C1)CC[NH+](CC1=CC=CC=C1)CC2	REAL300004592233	0	51	0.0	-81.12	388.74	10.57	-70.55
CN1N=C(C(=O)[O-])C=C1C(=O)N1CCC2(C1)CC[NH+](CC1=CC=CC=C1)CC2	REAL300004592234	0	54	0.0	-77.99	408.62	10.08	-67.91
C[C@@H]1C[C@H](C(=O)N2CCC3(C2)CC[NH+](CC2=CC=CC=C2)CC3)O[C@H]1C(=O)[O-]	REAL300004592235	0	58	0.0	-85.45	429.17	11.98	-73.47
CC(C)(CCC(=O)[O-])C(=O)N1CCC2(C1)CC[NH+](CC1=CC=CC=C1)CC2	REAL300004592236	0	59	0.0	-81.21	419.64	11.66	-69.55
O=C([O-])CC1=CC=C(C(=O)N2CCC3(C2)CC[NH+](CC2=CC=CC=C2)CC3)C=C1	REAL300004592237	0	57	0.0	-76.36	428.47	12.93	-63.43
O=C([O-])C1=COC(C=CC(=O)N2CCC3(C2)CC[NH+](CC2=CC=CC=C2)CC3)=C1	REAL300004592238	0	55	0.0	-78.53	428.19	12.07	-66.46
O=C([O-])C1=CC=C(C=CC(=O)N2CCC3(C2)CC[NH+](CC2=CC=CC=C2)CC3)O1	REAL300004592239	0	55	0.0	-76.39	429.80	12.42	-63.97
O=C([O-])[C@@H]1CC[C@H](C(=O)N2CCC3(C2)CC[NH+](CC2=CC=CC=C2)CC3)C1	REAL300004592240	0	57	0.0	-83.19	415.20	12.08	-71.11
CC1=CC=C(C(=O)N2CCC3(C2)CC[NH+](CC2=CC=CC=C2)CC3)C=C1C(=O)[O-]	REAL300004592241	0	57	0.0	-95.20	421.05	12.69	-82.51
O=C([O-])C1=CN=CC(C(=O)N2CCC3(C2)CC[NH+](CC2=CC=CC=C2)CC3)=C1	REAL300004592242	0	53	0.0	-67.46	400.30	10.40	-57.06
CC1=NC=C(C(=O)[O-])C=C1C(=O)N1CCC2(C1)CC[NH+](CC1=CC=CC=C1)CC2	REAL300004592243	0	56	0.0	-71.92	422.57	11.08	-60.84
O=C([O-])C1=NN(CC(=O)N2CCC3(C2)CC[NH+](CC2=CC=CC=C2)CC3)C=C1	REAL300004592244	0	54	0.0	-94.93	415.94	10.73	-84.20
O=C([O-])[C@@H]1CC[C@@H]1C(=O)N1CCC2(C1)CC[NH+](CC1=CC=CC=C1)CC2	REAL300004592245	0	54	0.0	-71.43	397.13	11.48	-59.95
O=C([O-])[C@@H]1CC[C@@H]1C(=O)N1CCC2(C1)CC[NH+](CC1=CC=CC=C1)CC2	REAL300004592246	0	54	0.0	-71.43	397.13	11.48	-59.95
O=C([O-])[C@@H]1C[C@@H]1C(=O)N1CCC2(C1)CC[NH+](CC1=CC=CC=C1)CC2	REAL300004592247	0	51	0.0	-74.95	384.83	11.03	-63.92
CC1=C(C(=O)N2CCC3(C2)CC[NH+](CC2=CC=CC=C2)CC3)OC(C(=O)[O-])=C1	REAL300004592248	0	54	0.0	-70.20	412.47	11.72	-58.48
CCC(C(=O)[O-])C(=O)N1CCC2(C1)CC[NH+](CC1=CC=CC=C1)CC2	REAL300004592249	0	53	0.0	-76.58	394.11	11.09	-65.49
CC(C)C(C(=O)[O-])C(=O)N1CCC2(C1)CC[NH+](CC1=CC=CC=C1)CC2	REAL300004592250	0	56	0.0	-69.30	408.35	11.48	-57.82
O=C([O-])[C@@H]1CCCC[C@@H]1C(=O)N1CCC2(C1)CC[NH+](CC1=CC=CC=C1)CC2	REAL300004592251	0	60	0.0	-85.62	422.81	12.84	-72.78
O=C([O-])[C@@H]1C[C@H]1C(=O)N1CCC2(C1)CC[NH+](CC1=CC=CC=C1)CC2	REAL300004592253	0	51	0.0	-77.22	385.52	11.21	-66.01
O=C([O-])C1CC12CC(C(=O)N1CCC3(C1)CC[NH+](CC1=CC=CC=C1)CC3)C2	REAL300004592254	0	58	0.0	-77.43	433.18	12.98	-64.45
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CC(C)[C@@]1(C(=O)[O-])C[C@@H]1C(=O)N1CCC2(C1)CC[NH+](CC1=CC=CC=C1)CC2	REAL300004592256	0	60	0.0	-85.43	440.21	13.65	-71.78
CC1=CC=C(C(=O)[O-])C=C1C(=O)N1CCC2(C1)CC[NH+](CC1=CC=CC=C1)CC2	REAL300004592257	0	57	0.0	-74.07	426.62	12.97	-61.10
CC1(C(=O)[O-])CC(C(=O)N2CCC3(C2)CC[NH+](CC2=CC=CC=C2)CC3)C1	REAL300004592258	0	57	0.0	-81.18	419.36	12.04	-69.14
O=C([O-])C1=C(C(=O)N2CCC3(C2)CC[NH+](CC2=CC=CC=C2)CC3)C=CS1	REAL300004592259	0	51	0.0	-83.87	396.79	12.33	-71.54
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CC(C)[C@]1(C(=O)N2CCC3(C2)CC[NH+](CC2=CC=CC=C2)CC3)C[C@H]1C(=O)[O-]	REAL300004592282	0	60	0.0	-93.53	430.01	12.46	-81.07
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CN(CCC[NH+]1CCN(C)CC1)C(=O)C1=CC=CC(OCC(=O)[O-])=C1	REAL300004592396	1	52	0.0	-75.28	399.72	7.58	-67.70
CN(CCCN1CC[NH+](C)CC1)C(=O)C1=CC=CC(C(=O)[O-])=C1	REAL300004592397	0	48	0.0	-70.09	369.34	7.44	-62.65
CN(CCC[NH+]1CCN(C)CC1)C(=O)C1=CC=CC(C(=O)[O-])=C1	REAL300004592397	1	48	0.0	-79.98	366.82	7.26	-72.72
CN(CCCN1CC[NH+](C)CC1)C(=O)C1=CC=C(C(=O)[O-])S1	REAL300004592398	0	45	0.0	-70.40	360.12	6.45	-63.95
CN(CCC[NH+]1CCN(C)CC1)C(=O)C1=CC=C(C(=O)[O-])S1	REAL300004592398	1	45	0.0	-71.80	360.05	6.34	-65.46
CN(CCCN1CC[NH+](C)CC1)C(=O)C1=CC=CC(C(=O)[O-])=N1	REAL300004592399	0	47	0.0	-66.89	366.32	6.67	-60.22
CN(CCC[NH+]1CCN(C)CC1)C(=O)C1=CC=CC(C(=O)[O-])=N1	REAL300004592399	1	47	0.0	-63.97	365.93	6.56	-57.41
CC(SC1=CC=CC=C1C(=O)N(C)CCCN1CC[NH+](C)CC1)C(=O)[O-]	REAL300004592400	0	55	0.0	-79.66	421.00	9.14	-70.52
CC(SC1=CC=CC=C1C(=O)N(C)CCC[NH+]1CCN(C)CC1)C(=O)[O-]	REAL300004592400	1	55	0.0	-69.83	424.84	9.06	-60.77
CCOC1=CC(C(=O)N(C)CCCN2CC[NH+](C)CC2)=CC=C1OCC(=O)[O-]	REAL300004592401	0	59	0.0	-76.98	451.14	8.37	-68.61
CCOC1=CC(C(=O)N(C)CCC[NH+]2CCN(C)CC2)=CC=C1OCC(=O)[O-]	REAL300004592401	1	59	0.0	-78.47	450.74	8.25	-70.22
CN(CCCN1CC[NH+](C)CC1)C(=O)CCC1=CC=C(C(=O)[O-])C=C1	REAL300004592402	0	54	0.0	-76.48	417.16	9.29	-67.19
CN(CCC[NH+]1CCN(C)CC1)C(=O)CCC1=CC=C(C(=O)[O-])C=C1	REAL300004592402	1	54	0.0	-77.27	416.77	9.18	-68.09
CN(CCCN1CC[NH+](C)CC1)C(=O)C1=CC=NC(C(=O)[O-])=C1	REAL300004592403	0	47	0.0	-78.58	364.80	5.64	-72.94
CN(CCC[NH+]1CCN(C)CC1)C(=O)C1=CC=NC(C(=O)[O-])=C1	REAL300004592403	1	47	0.0	-82.67	362.80	5.53	-77.14
CN(CCCN1CC[NH+](C)CC1)C(=O)C=CC1=CC=C(C(=O)[O-])C=C1	REAL300004592404	0	52	0.0	-75.51	404.79	8.98	-66.53
CN(CCC[NH+]1CCN(C)CC1)C(=O)C=CC1=CC=C(C(=O)[O-])C=C1	REAL300004592404	1	52	0.0	-76.68	404.40	8.86	-67.82
CN(CCCN1CC[NH+](C)CC1)C(=O)C1=CC(C(=O)[O-])=CC([N+](=O)[O-])=C1	REAL300004592405	0	50	0.0	-64.27	395.38	8.05	-56.22
CN(CCC[NH+]1CCN(C)CC1)C(=O)C1=CC(C(=O)[O-])=CC([N+](=O)[O-])=C1	REAL300004592405	1	50	0.0	-63.54	394.99	7.93	-55.61
CN(CCCN1CC[NH+](C)CC1)C(=O)C1=CC(C(=O)[O-])=CC([N+](=O)[O-])=C1	REAL300004592406	0	50	0.0	-64.27	395.38	8.05	-56.22
CN(CCC[NH+]1CCN(C)CC1)C(=O)C1=CC(C(=O)[O-])=CC([N+](=O)[O-])=C1	REAL300004592406	1	50	0.0	-63.54	394.99	7.93	-55.61
CC1=C(C(=O)[O-])C=NN1C1=CC=C(C(=O)N(C)CCCN2CC[NH+](C)CC2)C=C1	REAL300004592407	0	58	0.0	-75.25	444.04	8.98	-66.27
CC1=C(C(=O)[O-])C=NN1C1=CC=C(C(=O)N(C)CCC[NH+]2CCN(C)CC2)C=C1	REAL300004592407	1	58	0.0	-78.43	443.89	8.86	-69.57
CN(CCCN1CC[NH+](C)CC1)C(=O)C1=CC(C(=O)[O-])=NN1C1=CC=CC=C1	REAL300004592408	0	55	0.0	-78.58	424.01	8.51	-70.07
CN(CCC[NH+]1CCN(C)CC1)C(=O)C1=CC(C(=O)[O-])=NN1C1=CC=CC=C1	REAL300004592408	1	55	0.0	-80.19	423.80	8.34	-71.85
CN(CCCN1CC[NH+](C)CC1)C(=O)C1=CC=C(C(=O)[O-])O1	REAL300004592409	0	45	0.0	-66.74	355.35	6.23	-60.51
CN(CCC[NH+]1CCN(C)CC1)C(=O)C1=CC=C(C(=O)[O-])O1	REAL300004592409	1	45	0.0	-65.08	354.40	6.12	-58.96
CN(CCCN1CC[NH+](C)CC1)C(=O)CCC1=CC=CC=C1C(=O)[O-]	REAL300004592410	0	54	0.0	-75.62	408.62	9.02	-66.60
CN(CCC[NH+]1CCN(C)CC1)C(=O)CCC1=CC=CC=C1C(=O)[O-]	REAL300004592410	1	54	0.0	-72.91	408.23	8.90	-64.01
CC1=CC(C(=O)N(C)CCCN2CC[NH+](C)CC2)=CC(C)=C1OCC(=O)[O-]	REAL300004592411	0	58	0.0	-73.38	444.16	9.24	-64.14
CC1=CC(C(=O)N(C)CCC[NH+]2CCN(C)CC2)=CC(C)=C1OCC(=O)[O-]	REAL300004592411	1	58	0.0	-75.00	443.76	9.12	-65.88
CN(CCCN1CC[NH+](C)CC1)C(=O)CC1=CC=CC(C(=O)[O-])=C1	REAL300004592412	0	51	0.0	-82.20	395.50	8.46	-73.74
CN(CCC[NH+]1CCN(C)CC1)C(=O)CC1=CC=CC(C(=O)[O-])=C1	REAL300004592412	1	51	0.0	-75.65	395.38	8.36	-67.29
CN(CCCN1CC[NH+](C)CC1)C(=O)C1CCCC(C(=O)[O-])C1	REAL300004592413	0	54	0.0	-77.32	387.24	7.67	-69.65
CN(CCC[NH+]1CCN(C)CC1)C(=O)C1CCCC(C(=O)[O-])C1	REAL300004592413	1	54	0.0	-76.84	386.86	7.55	-69.29
CN(CCCN1CC[NH+](C)CC1)C(=O)C1=CC=C(C(=O)[O-])N=C1	REAL300004592414	0	47	0.0	-74.38	364.71	5.63	-68.75
CN(CCC[NH+]1CCN(C)CC1)C(=O)C1=CC=C(C(=O)[O-])N=C1	REAL300004592414	1	47	0.0	-76.39	364.32	5.52	-70.87
CN(CCCN1CC[NH+](C)CC1)C(=O)C1=CC=C(C(=O)[O-])C=N1	REAL300004592415	0	47	0.0	-67.21	365.96	6.65	-60.56
CN(CCC[NH+]1CCN(C)CC1)C(=O)C1=CC=C(C(=O)[O-])C=N1	REAL300004592415	1	47	0.0	-65.72	365.21	6.58	-59.14
CN(CCCN1CC[NH+](C)CC1)C(=O)CC(C)(C)CC(=O)[O-]	REAL300004592416	0	53	0.0	-69.77	379.99	7.23	-62.54
CN(CCC[NH+]1CCN(C)CC1)C(=O)CC(C)(C)CC(=O)[O-]	REAL300004592416	1	53	0.0	-69.51	379.59	7.11	-62.40
CN(CCCN1CC[NH+](C)CC1)C(=O)C1=CC=C(C(=O)[O-])C=C1F	REAL300004592417	0	48	0.0	-74.51	371.97	7.47	-67.04
CN(CCC[NH+]1CCN(C)CC1)C(=O)C1=CC=C(C(=O)[O-])C=C1F	REAL300004592417	1	48	0.0	-72.79	371.58	7.35	-65.44
CN(CCCN1CC[NH+](C)CC1)C(=O)C1=CN=C(C(=O)[O-])C=N1	REAL300004592418	0	46	0.0	-69.16	361.58	4.78	-64.38
CN(CCC[NH+]1CCN(C)CC1)C(=O)C1=CN=C(C(=O)[O-])C=N1	REAL300004592418	1	46	0.0	-68.22	361.19	4.67	-63.55
CN(CCCN1CC[NH+](C)CC1)C(=O)[C@H]1CC[C@H](C(=O)[O-])CC1	REAL300004592419	0	54	0.0	-73.97	393.82	7.80	-66.17
CN(CCC[NH+]1CCN(C)CC1)C(=O)[C@H]1CC[C@H](C(=O)[O-])CC1	REAL300004592419	1	54	0.0	-71.31	390.32	7.58	-63.73
CN(CCCN1CC[NH+](C)CC1)C(=O)C1CCC(C(=O)[O-])CC1	REAL300004592420	0	54	0.0	-78.45	384.44	7.55	-70.90
CN(CCC[NH+]1CCN(C)CC1)C(=O)C1CCC(C(=O)[O-])CC1	REAL300004592420	1	54	0.0	-72.88	391.91	7.62	-65.26
CN(CCCN1CC[NH+](C)CC1)C(=O)CC1=CC=C(C(=O)[O-])C=C1	REAL300004592421	0	51	0.0	-79.76	395.76	8.49	-71.27
CN(CCC[NH+]1CCN(C)CC1)C(=O)CC1=CC=C(C(=O)[O-])C=C1	REAL300004592421	1	51	0.0	-81.33	395.38	8.37	-72.96
CN(CCCN1CC[NH+](C)CC1)C(=O)CN1C=C(C(=O)[O-])N=N1	REAL300004592422	0	47	0.0	-81.71	372.91	4.42	-77.29
CN(CCC[NH+]1CCN(C)CC1)C(=O)CN1C=C(C(=O)[O-])N=N1	REAL300004592422	1	47	0.0	-82.50	372.52	4.31	-78.19
CC1=NC(C(=O)N(C)CCCN2CC[NH+](C)CC2)=CC=C1C(=O)[O-]	REAL300004592423	0	50	0.0	-67.26	382.30	7.15	-60.11
CC1=NC(C(=O)N(C)CCC[NH+]2CCN(C)CC2)=CC=C1C(=O)[O-]	REAL300004592423	1	50	0.0	-65.95	381.84	7.03	-58.92
CN(CCCN1CC[NH+](C)CC1)C(=O)C1=CC(Br)=CC(C(=O)[O-])=C1	REAL300004592424	0	48	0.0	-65.46	390.35	8.02	-57.44
CN(CCC[NH+]1CCN(C)CC1)C(=O)C1=CC(Br)=CC(C(=O)[O-])=C1	REAL300004592424	1	48	0.0	-73.88	388.11	7.87	-66.01
CN(CCCN1CC[NH+](C)CC1)C(=O)C1=CC=C(C(=O)[O-])C=C1	REAL300004592425	0	48	0.0	-71.92	367.94	7.42	-64.50
CN(CCC[NH+]1CCN(C)CC1)C(=O)C1=CC=C(C(=O)[O-])C=C1	REAL300004592425	1	48	0.0	-73.52	367.56	7.30	-66.22
CN(CCCN1CC[NH+](C)CC1)C(=O)[C@H]1CC[C@@H](C(=O)[O-])C1	REAL300004592426	0	51	0.0	-81.33	374.76	7.17	-74.16
CN(CCC[NH+]1CCN(C)CC1)C(=O)[C@H]1CC[C@@H](C(=O)[O-])C1	REAL300004592426	1	51	0.0	-75.64	374.91	7.04	-68.60
CN(CCCN1CC[NH+](C)CC1)C(=O)C1=CC=CC(CC(=O)[O-])=C1	REAL300004592427	0	51	0.0	-71.67	391.51	8.21	-63.46
CN(CCC[NH+]1CCN(C)CC1)C(=O)C1=CC=CC(CC(=O)[O-])=C1	REAL300004592427	1	51	0.0	-72.45	389.00	8.04	-64.41
CN(CCCN1CC[NH+](C)CC1)C(=O)C1=CC=CC=C1C1=CC=CC=C1C(=O)[O-]	REAL300004592428	0	58	0.0	-83.59	438.79	11.65	-71.94
CN(CCC[NH+]1CCN(C)CC1)C(=O)C1=CC=CC=C1C1=CC=CC=C1C(=O)[O-]	REAL300004592428	1	58	0.0	-76.82	438.33	11.53	-65.29
CN(CCCN1CC[NH+](C)CC1)C(=O)C1=C(CC(=O)[O-])OC=C1	REAL300004592429	0	48	0.0	-76.49	372.68	6.46	-70.03
CN(CCC[NH+]1CCN(C)CC1)C(=O)C1=C(CC(=O)[O-])OC=C1	REAL300004592429	1	48	0.0	-75.18	368.00	6.28	-68.90
CC1=COC(CC(=O)[O-])=C1C(=O)N(C)CCCN1CC[NH+](C)CC1	REAL300004592430	0	51	0.0	-61.81	395.23	7.15	-54.66
CC1=COC(CC(=O)[O-])=C1C(=O)N(C)CCC[NH+]1CCN(C)CC1	REAL300004592430	1	51	0.0	-69.78	400.38	7.20	-62.58
CN(CCCN1CC[NH+](C)CC1)C(=O)C1=CC(C(=O)[O-])=CC=N1	REAL300004592431	0	47	0.0	-74.67	366.18	6.65	-68.02
CN(CCC[NH+]1CCN(C)CC1)C(=O)C1=CC(C(=O)[O-])=CC=N1	REAL300004592431	1	47	0.0	-71.10	365.40	6.59	-64.51
CN(CCCN1CC[NH+](C)CC1)C(=O)C12CC(C(=O)[O-])(C1)C2	REAL300004592432	0	49	0.0	-70.50	368.97	7.12	-63.38
CN(CCC[NH+]1CCN(C)CC1)C(=O)C12CC(C(=O)[O-])(C1)C2	REAL300004592432	1	49	0.0	-71.35	368.86	7.01	-64.34
CN(CCCN1CC[NH+](C)CC1)C(=O)CC1CCC(C(=O)[O-])CC1	REAL300004592433	0	57	0.0	-75.24	415.62	8.73	-66.51
CN(CCC[NH+]1CCN(C)CC1)C(=O)CC1CCC(C(=O)[O-])CC1	REAL300004592433	1	57	0.0	-72.41	408.36	8.43	-63.98
CN(CCCN1CC[NH+](C)CC1)C(=O)C12CCC(C(=O)[O-])(CC1)C2	REAL300004592434	0	55	0.0	-81.18	396.25	7.85	-73.33
CN(CCC[NH+]1CCN(C)CC1)C(=O)C12CCC(C(=O)[O-])(CC1)C2	REAL300004592434	1	55	0.0	-79.87	395.91	7.75	-72.12
CN(CCCN1CC[NH+](C)CC1)C(=O)C12CCC(C(=O)[O-])(CC1)CC2	REAL300004592435	0	58	0.0	-75.84	404.22	8.00	-67.84
CN(CCC[NH+]1CCN(C)CC1)C(=O)C12CCC(C(=O)[O-])(CC1)CC2	REAL300004592435	1	58	0.0	-75.61	405.09	8.02	-67.59
CN(CCCN1CC[NH+](C)CC1)C(=O)CC(C)(C)CC(=O)[O-]	REAL300004592436	0	53	0.0	-69.77	379.99	7.23	-62.54
CN(CCC[NH+]1CCN(C)CC1)C(=O)CC(C)(C)CC(=O)[O-]	REAL300004592436	1	53	0.0	-69.51	379.59	7.11	-62.40
CN(CCCN1CC[NH+](C)CC1)C(=O)C1=CC=NC2=C(C(=O)[O-])C=NN21	REAL300004592437	0	50	0.0	-83.71	395.10	6.76	-76.95
CN(CCC[NH+]1CCN(C)CC1)C(=O)C1=CC=NC2=C(C(=O)[O-])C=NN21	REAL300004592437	1	50	0.0	-85.29	395.09	6.63	-78.66
CN(CCCN1CC[NH+](C)CC1)C(=O)C1=C(CC(=O)[O-])C2=CC=CC=C2N1	REAL300004592438	0	55	0.0	-83.50	418.77	8.76	-74.74
CN(CCC[NH+]1CCN(C)CC1)C(=O)C1=C(CC(=O)[O-])C2=CC=CC=C2N1	REAL300004592438	1	55	0.0	-77.91	426.29	7.98	-69.93
CN(CCCN1CC[NH+](C)CC1)C(=O)C1=NOC(C(=O)[O-])=C1	REAL300004592439	0	44	0.0	-65.72	349.82	5.62	-60.10
CN(CCC[NH+]1CCN(C)CC1)C(=O)C1=NOC(C(=O)[O-])=C1	REAL300004592439	1	44	0.0	-64.15	348.82	5.53	-58.62
CN(CCCN1CC[NH+](C)CC1)C(=O)C1(C(=O)[O-])CCCC1	REAL300004592440	0	51	0.0	-62.96	367.09	6.86	-56.10
CN(CCC[NH+]1CCN(C)CC1)C(=O)C1(C(=O)[O-])CCCC1	REAL300004592440	1	51	0.0	-62.91	366.13	6.83	-56.08
CN(CCCN1CC[NH+](C)CC1)C(=O)CC1CCCC2=CC=C(C(=O)[O-])C=C21	REAL300004592441	0	61	0.0	-76.02	449.83	10.69	-65.33
CN(CCC[NH+]1CCN(C)CC1)C(=O)CC1CCCC2=CC=C(C(=O)[O-])C=C21	REAL300004592441	1	61	0.0	-71.38	449.97	10.60	-60.78
CC1=C(C(=O)N(C)CCCN2CC[NH+](C)CC2)C=C(C(=O)[O-])O1	REAL300004592442	0	48	0.0	-70.61	369.15	6.64	-63.97
CC1=C(C(=O)N(C)CCC[NH+]2CCN(C)CC2)C=C(C(=O)[O-])O1	REAL300004592442	1	48	0.0	-69.03	368.75	6.52	-62.51
CC1=C(C(=O)[O-])OC(C(=O)N(C)CCCN2CC[NH+](C)CC2)=C1	REAL300004592443	0	48	0.0	-67.28	373.27	6.81	-60.47
CC1=C(C(=O)[O-])OC(C(=O)N(C)CCC[NH+]2CCN(C)CC2)=C1	REAL300004592443	1	48	0.0	-65.49	372.32	6.70	-58.79
CN(CCCN1CC[NH+](C)CC1)C(=O)CN1C=C(C(=O)[O-])C=N1	REAL300004592444	0	48	0.0	-78.89	377.84	5.90	-72.99
CN(CCC[NH+]1CCN(C)CC1)C(=O)CN1C=C(C(=O)[O-])C=N1	REAL300004592444	1	48	0.0	-79.17	377.45	5.78	-73.39
CN(CCCN1CC[NH+](C)CC1)C(=O)C1=CC=C(C=CC(=O)[O-])O1	REAL300004592445	0	49	0.0	-69.65	388.47	7.45	-62.20
CN(CCC[NH+]1CCN(C)CC1)C(=O)C1=CC=C(C=CC(=O)[O-])O1	REAL300004592445	1	49	0.0	-68.35	387.52	7.34	-61.01
CN(CCCN1CC[NH+](C)CC1)C(=O)C1(C(=O)[O-])CC2(CCC2)C1	REAL300004592446	0	55	0.0	-63.61	393.84	7.90	-55.71
CN(CCC[NH+]1CCN(C)CC1)C(=O)C1(C(=O)[O-])CC2(CCC2)C1	REAL300004592446	1	55	0.0	-58.52	400.33	8.01	-50.51
CN(CCCN1CC[NH+](C)CC1)C(=O)C1=CC=C(OCC(=O)[O-])C=C1	REAL300004592447	0	52	0.0	-74.42	398.21	7.68	-66.74
CN(CCC[NH+]1CCN(C)CC1)C(=O)C1=CC=C(OCC(=O)[O-])C=C1	REAL300004592447	1	52	0.0	-73.04	399.91	7.59	-65.45
CN(CCCN1CC[NH+](C)CC1)C(=O)C1CC(C(=O)[O-])=NN1C1=CC=CC=C1	REAL300004592448	0	57	0.0	-74.41	436.57	8.14	-66.27
CN(CCC[NH+]1CCN(C)CC1)C(=O)C1CC(C(=O)[O-])=NN1C1=CC=CC=C1	REAL300004592448	1	57	0.0	-85.65	438.11	8.20	-77.45
CN(CCCN1CC[NH+](C)CC1)C(=O)CCSCC(=O)[O-]	REAL300004592449	0	48	0.0	-69.41	380.66	6.98	-62.43
CN(CCC[NH+]1CCN(C)CC1)C(=O)CCSCC(=O)[O-]	REAL300004592449	1	48	0.0	-69.33	380.27	6.86	-62.47
CN(CCCN1CC[NH+](C)CC1)C(=O)C1=CC=C(C(=O)[O-])C=N1	REAL300004592450	0	47	0.0	-67.21	365.96	6.65	-60.56
CN(CCC[NH+]1CCN(C)CC1)C(=O)C1=CC=C(C(=O)[O-])C=N1	REAL300004592450	1	47	0.0	-65.72	365.21	6.58	-59.14
CN(CCCN1CC[NH+](C)CC1)C(=O)C1=CC(C(=O)[O-])=NN1C	REAL300004592451	0	48	0.0	-74.84	368.55	5.15	-69.69
CN(CCC[NH+]1CCN(C)CC1)C(=O)C1=CC(C(=O)[O-])=NN1C	REAL300004592451	1	48	0.0	-74.29	368.15	5.03	-69.26
C[C@@H]1C[C@H](C(=O)N(C)CCCN2CC[NH+](C)CC2)O[C@H]1C(=O)[O-]	REAL300004592452	0	52	0.0	-79.12	389.91	7.17	-71.95
C[C@@H]1C[C@H](C(=O)N(C)CCC[NH+]2CCN(C)CC2)O[C@H]1C(=O)[O-]	REAL300004592452	1	52	0.0	-80.25	389.30	7.06	-73.19
CN(CCCN1CC[NH+](C)CC1)C(=O)C(C)(C)CCC(=O)[O-]	REAL300004592453	0	53	0.0	-75.23	380.61	6.86	-68.37
CN(CCC[NH+]1CCN(C)CC1)C(=O)C(C)(C)CCC(=O)[O-]	REAL300004592453	1	53	0.0	-75.28	379.72	6.70	-68.58
CN(CCCN1CC[NH+](C)CC1)C(=O)C1=CC=C(CC(=O)[O-])C=C1	REAL300004592454	0	51	0.0	-71.36	389.38	8.17	-63.19
CN(CCC[NH+]1CCN(C)CC1)C(=O)C1=CC=C(CC(=O)[O-])C=C1	REAL300004592454	1	51	0.0	-71.15	391.15	8.09	-63.06
CN(CCCN1CC[NH+](C)CC1)C(=O)C1=CC=C(C=CC(=O)[O-])C=C1	REAL300004592455	0	52	0.0	-76.12	399.30	8.67	-67.45
CN(CCC[NH+]1CCN(C)CC1)C(=O)C1=CC=C(C=CC(=O)[O-])C=C1	REAL300004592455	1	52	0.0	-74.94	400.99	8.61	-66.33
CN(CCCN1CC[NH+](C)CC1)C(=O)C=CC1=CC(C(=O)[O-])=CO1	REAL300004592456	0	49	0.0	-74.79	387.87	7.08	-67.71
CN(CCC[NH+]1CCN(C)CC1)C(=O)C=CC1=CC(C(=O)[O-])=CO1	REAL300004592456	1	49	0.0	-73.13	388.91	7.11	-66.02
CN(CCCN1CC[NH+](C)CC1)C(=O)C1=CC=CC=C1CCC(=O)[O-]	REAL300004592457	0	54	0.0	-69.54	407.90	8.94	-60.60
CN(CCC[NH+]1CCN(C)CC1)C(=O)C1=CC=CC=C1CCC(=O)[O-]	REAL300004592457	1	54	0.0	-67.79	407.50	8.82	-58.97
CN(CCCN1CC[NH+](C)CC1)C(=O)COCC1=C(C(=O)[O-])N=CO1	REAL300004592458	0	51	0.0	-83.95	403.60	3.56	-80.39
CN(CCC[NH+]1CCN(C)CC1)C(=O)COCC1=C(C(=O)[O-])N=CO1	REAL300004592458	1	51	0.0	-82.95	403.47	3.45	-79.50
CN(CCCN1CC[NH+](C)CC1)C(=O)C=CC1=CC=C(C(=O)[O-])O1	REAL300004592459	0	49	0.0	-71.88	389.44	7.43	-64.45
CN(CCC[NH+]1CCN(C)CC1)C(=O)C=CC1=CC=C(C(=O)[O-])O1	REAL300004592459	1	49	0.0	-70.90	390.49	7.47	-63.43
CN(CCCN1CC[NH+](C)CC1)C(=O)[C@H]1CC[C@@H](C(=O)[O-])C1	REAL300004592460	0	51	0.0	-81.33	374.76	7.17	-74.16
CN(CCC[NH+]1CCN(C)CC1)C(=O)[C@H]1CC[C@@H](C(=O)[O-])C1	REAL300004592460	1	51	0.0	-75.64	374.91	7.04	-68.60
CC1=CC=C(C(=O)N(C)CCCN2CC[NH+](C)CC2)C=C1C(=O)[O-]	REAL300004592461	0	51	0.0	-77.83	383.36	7.92	-69.91
CC1=CC=C(C(=O)N(C)CCC[NH+]2CCN(C)CC2)C=C1C(=O)[O-]	REAL300004592461	1	51	0.0	-78.57	382.97	7.81	-70.76
CN(CCCN1CC[NH+](C)CC1)C(=O)C1=CN=CC(C(=O)[O-])=C1	REAL300004592462	0	47	0.0	-64.58	364.50	5.66	-58.92
CN(CCC[NH+]1CCN(C)CC1)C(=O)C1=CN=CC(C(=O)[O-])=C1	REAL300004592462	1	47	0.0	-72.34	362.64	5.42	-66.92
CC1=NC=C(C(=O)[O-])C=C1C(=O)N(C)CCCN1CC[NH+](C)CC1	REAL300004592463	0	50	0.0	-68.18	383.59	6.29	-61.89
CC1=NC=C(C(=O)[O-])C=C1C(=O)N(C)CCC[NH+]1CCN(C)CC1	REAL300004592463	1	50	0.0	-66.97	383.19	6.18	-60.79
CN(CCCN1CC[NH+](C)CC1)C(=O)CN1C=CC(C(=O)[O-])=N1	REAL300004592464	0	48	0.0	-85.86	377.18	5.93	-79.93
CN(CCC[NH+]1CCN(C)CC1)C(=O)CN1C=CC(C(=O)[O-])=N1	REAL300004592464	1	48	0.0	-89.15	376.50	5.79	-83.36
CN(CCCN1CC[NH+](C)CC1)C(=O)CCCN1C=CC(C(=O)[O-])=N1	REAL300004592465	0	54	0.0	-87.28	420.51	7.33	-79.95
CN(CCC[NH+]1CCN(C)CC1)C(=O)CCCN1C=CC(C(=O)[O-])=N1	REAL300004592465	1	54	0.0	-87.71	420.39	7.23	-80.48
CN(CCCN1CC[NH+](C)CC1)C(=O)[C@H]1CC[C@@H](CCC(=O)[O-])O1	REAL300004592466	0	55	0.0	-83.02	411.70	7.59	-75.43
CN(CCC[NH+]1CCN(C)CC1)C(=O)[C@H]1CC[C@@H](CCC(=O)[O-])O1	REAL300004592466	1	55	0.0	-79.47	410.99	7.47	-72.00
CN(CCCN1CC[NH+](C)CC1)C(=O)CC[C@@H]1C[C@H](C(=O)[O-])CO1	REAL300004592467	0	55	0.0	-70.75	413.91	6.59	-64.16
CN(CCC[NH+]1CCN(C)CC1)C(=O)CC[C@@H]1C[C@H](C(=O)[O-])CO1	REAL300004592467	1	55	0.0	-70.74	413.24	6.46	-64.28
CC1=C(C(=O)N(C)CCCN2CC[NH+](C)CC2)OC(C(=O)[O-])=C1	REAL300004592468	0	48	0.0	-67.32	373.08	6.90	-60.42
CC1=C(C(=O)N(C)CCC[NH+]2CCN(C)CC2)OC(C(=O)[O-])=C1	REAL300004592468	1	48	0.0	-65.80	372.12	6.81	-58.99
CN(CCCN1CC[NH+](C)CC1)C(=O)[C@@H]1C2C=CC(CC2)[C@@H]1C(=O)[O-]	REAL300004592469	0	56	0.0	-73.74	398.28	8.76	-64.98
CN(CCC[NH+]1CCN(C)CC1)C(=O)[C@@H]1C2C=CC(CC2)[C@@H]1C(=O)[O-]	REAL300004592469	1	56	0.0	-52.39	399.16	8.95	-43.44
CN(CCCN1CC[NH+](C)CC1)C(=O)[C@H]1CCCC[C@H]1C(=O)[O-]	REAL300004592470	0	54	0.0	-77.95	381.20	8.29	-69.66
CN(CCC[NH+]1CCN(C)CC1)C(=O)[C@H]1CCCC[C@H]1C(=O)[O-]	REAL300004592470	1	54	0.0	-75.07	380.82	8.17	-66.90
CN(CCCN1CC[NH+](C)CC1)C(=O)C1(C(=O)[O-])CC1C1=CC=CC=C1	REAL300004592472	0	55	0.0	-67.03	411.67	9.16	-57.87
CN(CCC[NH+]1CCN(C)CC1)C(=O)C1(C(=O)[O-])CC1C1=CC=CC=C1	REAL300004592472	1	55	0.0	-62.83	415.05	9.14	-53.69
CN(CCCN1CC[NH+](C)CC1)C(=O)C1=C(CC(=O)[O-])C2=CC=CC=C2N1	REAL300004592473	0	55	0.0	-83.50	418.77	8.76	-74.74
CN(CCC[NH+]1CCN(C)CC1)C(=O)C1=C(CC(=O)[O-])C2=CC=CC=C2N1	REAL300004592473	1	55	0.0	-77.91	426.29	7.98	-69.93
CN(CCCN1CC[NH+](C)CC1)C(=O)CN1C=C(C(=O)[O-])C2=CC=CC=C21	REAL300004592474	0	55	0.0	-85.55	429.11	9.89	-75.66
CN(CCC[NH+]1CCN(C)CC1)C(=O)CN1C=C(C(=O)[O-])C2=CC=CC=C21	REAL300004592474	1	55	0.0	-87.45	428.73	9.77	-77.68
CN(CCCN1CC[NH+](C)CC1)C(=O)C1CC2(CC2C(=O)[O-])C1	REAL300004592475	0	52	0.0	-75.94	393.04	8.13	-67.81
CN(CCC[NH+]1CCN(C)CC1)C(=O)C1CC2(CC2C(=O)[O-])C1	REAL300004592475	1	52	0.0	-75.43	388.26	8.80	-66.63
CC(C)[C@@]1(C(=O)[O-])C[C@@H]1C(=O)N(C)CCCN1CC[NH+](C)CC1	REAL300004592476	0	54	0.0	-79.36	400.72	8.95	-70.41
CC(C)[C@@]1(C(=O)[O-])C[C@@H]1C(=O)N(C)CCC[NH+]1CCN(C)CC1	REAL300004592476	1	54	0.0	-75.16	400.33	8.83	-66.33
CC1=CC=C(C(=O)[O-])C=C1C(=O)N(C)CCCN1CC[NH+](C)CC1	REAL300004592477	0	51	0.0	-67.82	387.70	8.06	-59.76
CC1=CC=C(C(=O)[O-])C=C1C(=O)N(C)CCC[NH+]1CCN(C)CC1	REAL300004592477	1	51	0.0	-69.96	387.80	7.97	-61.99
CN(CCCN1CC[NH+](C)CC1)C(=O)C1CC(C)(C(=O)[O-])C1	REAL300004592478	0	51	0.0	-69.91	378.69	7.13	-62.78
CN(CCC[NH+]1CCN(C)CC1)C(=O)C1CC(C)(C(=O)[O-])C1	REAL300004592478	1	51	0.0	-67.28	379.16	7.07	-60.21
CN(CCCN1CC[NH+](C)CC1)C(=O)C1=C(C(=O)[O-])SC=C1	REAL300004592479	0	45	0.0	-79.00	358.39	7.40	-71.60
CN(CCC[NH+]1CCN(C)CC1)C(=O)C1=C(C(=O)[O-])SC=C1	REAL300004592479	1	45	0.0	-68.19	357.54	7.25	-60.94
CN(CCCN1CC[NH+](C)CC1)C(=O)C1=CC(C(=O)[O-])=NN1	REAL300004592480	0	45	0.0	-79.13	350.65	4.31	-74.82
CN(CCC[NH+]1CCN(C)CC1)C(=O)C1=CC(C(=O)[O-])=NN1	REAL300004592480	1	45	0.0	-78.13	350.26	4.20	-73.93
CC1=C(C(=O)[O-])C=NC=C1C(=O)N(C)CCCN1CC[NH+](C)CC1	REAL300004592481	0	50	0.0	-71.07	378.17	6.16	-64.91
CC1=C(C(=O)[O-])C=NC=C1C(=O)N(C)CCC[NH+]1CCN(C)CC1	REAL300004592481	1	50	0.0	-69.71	378.14	5.99	-63.72
CC1=CC(C(=O)[O-])=CC=C1C(=O)N(C)CCCN1CC[NH+](C)CC1	REAL300004592482	0	51	0.0	-72.20	388.31	8.03	-64.17
CC1=CC(C(=O)[O-])=CC=C1C(=O)N(C)CCC[NH+]1CCN(C)CC1	REAL300004592482	1	51	0.0	-74.07	387.91	7.91	-66.16
CN(CCCN1CC[NH+](C)CC1)C(=O)C1=CC=C(C(=O)[O-])C=C1Cl	REAL300004592483	0	48	0.0	-73.17	380.07	7.90	-65.27
CN(CCC[NH+]1CCN(C)CC1)C(=O)C1=CC=C(C(=O)[O-])C=C1Cl	REAL300004592483	1	48	0.0	-71.81	379.68	7.78	-64.03
CN(CCCN1CC[NH+](C)CC1)C(=O)C1CC2(CC(C(=O)[O-])C2)C1	REAL300004592484	0	55	0.0	-73.46	411.34	8.64	-64.82
CN(CCC[NH+]1CCN(C)CC1)C(=O)C1CC2(CC(C(=O)[O-])C2)C1	REAL300004592484	1	55	0.0	-74.50	411.25	8.53	-65.97
COC1=CC(C(=O)[O-])=NC(C(=O)N(C)CCCN2CC[NH+](C)CC2)=C1	REAL300004592485	0	51	0.0	-64.32	396.05	6.00	-58.32
COC1=CC(C(=O)[O-])=NC(C(=O)N(C)CCC[NH+]2CCN(C)CC2)=C1	REAL300004592485	1	51	0.0	-61.93	395.66	5.87	-56.06
CN(CCCN1CC[NH+](C)CC1)C(=O)C1=CC=C(C(=O)[O-])N1C	REAL300004592486	0	49	0.0	-75.60	368.71	6.68	-68.92
CN(CCC[NH+]1CCN(C)CC1)C(=O)C1=CC=C(C(=O)[O-])N1C	REAL300004592486	1	49	0.0	-73.88	368.57	6.56	-67.32
CN(CCCN1CC[NH+](C)CC1)C(=O)C1(C(=O)[O-])CC=CC1	REAL300004592487	0	49	0.0	-62.09	357.00	6.65	-55.44
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CN(CCCN1CC[NH+](C)CC1)C(=O)C1=CC(C(=O)[O-])=CS1	REAL300004592509	0	45	0.0	-79.07	359.37	6.31	-72.76
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CN(CCC[NH+]1CCN(C)CC1)C(=O)CC1=CC(C(=O)[O-])=CS1	REAL300004592514	1	48	0.0	-80.53	386.92	7.50	-73.03
CN(CCCN1CC[NH+](C)CC1)C(=O)CC1=CC=C(C(=O)[O-])C(F)=C1	REAL300004592515	0	51	0.0	-82.65	400.31	8.52	-74.13
CN(CCC[NH+]1CCN(C)CC1)C(=O)CC1=CC=C(C(=O)[O-])C(F)=C1	REAL300004592515	1	51	0.0	-84.45	399.92	8.40	-76.05
CN(CCCN1CC[NH+](C)CC1)C(=O)[C@H]1[C@@H](C(=O)[O-])C1(C)C	REAL300004592516	0	51	0.0	-65.89	377.70	7.31	-58.58
CN(CCC[NH+]1CCN(C)CC1)C(=O)[C@H]1[C@@H](C(=O)[O-])C1(C)C	REAL300004592516	1	51	0.0	-58.84	375.77	7.15	-51.69
CN(CCCN1CC[NH+](C)CC1)C(=O)C1=C2CCCCC2=C(C(=O)[O-])S1	REAL300004592517	0	55	0.0	-73.22	415.57	8.86	-64.36
CN(CCC[NH+]1CCN(C)CC1)C(=O)C1=C2CCCCC2=C(C(=O)[O-])S1	REAL300004592517	1	55	0.0	-73.19	414.65	8.71	-64.48
CN(CCCN1CC[NH+](C)CC1)C(=O)C12CCC(C(=O)[O-])(CC1)CC2	REAL300004592518	0	58	0.0	-75.84	404.22	8.00	-67.84
CN(CCC[NH+]1CCN(C)CC1)C(=O)C12CCC(C(=O)[O-])(CC1)CC2	REAL300004592518	1	58	0.0	-75.61	405.09	8.02	-67.59
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O=C([O-])C1=CC=C(C(=O)NCCCCC[NH+]2CCCCC2)S1	REAL300004592603	0	46	0.0	-68.09	372.97	8.83	-59.26
O=C([O-])C1=CC=CC(C(=O)NCCCCC[NH+]2CCCCC2)=N1	REAL300004592604	0	48	0.0	-65.29	376.80	7.94	-57.35
CC(SC1=CC=CC=C1C(=O)NCCCCC[NH+]1CCCCC1)C(=O)[O-]	REAL300004592605	0	56	0.0	-83.10	431.69	11.44	-71.66
CCOC1=CC(C(=O)NCCCCC[NH+]2CCCCC2)=CC=C1OCC(=O)[O-]	REAL300004592606	0	60	0.0	-79.41	460.75	10.62	-68.79
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O=C([O-])C1=CC=C(C(=O)NCCCCC[NH+]2CCCCC2)O1	REAL300004592614	0	46	0.0	-64.50	365.11	8.06	-56.44
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CC1=C(C(=O)[O-])C=NN1C1=CC=C(C(=O)N2CC[N@@H+](CCO)C(C)(C)C2)C=C1	REAL300004592832	1	54	0.0	-78.27	398.81	7.06	-71.21
CC1(C)CN(C(=O)C2=CC(C(=O)[O-])=NN2C2=CC=CC=C2)CC[N@@H+]1CCO	REAL300004592833	1	51	0.0	-67.25	382.53	6.36	-60.89
CC1(C)CN(C(=O)C2=CC(C(=O)[O-])=NN2C2=CC=CC=C2)CC[N@H+]1CCO	REAL300004592833	1	51	0.0	-71.05	381.65	6.69	-64.36
CC1(C)CN(C(=O)CCC2=CC=CC=C2C(=O)[O-])CC[N@@H+]1CCO	REAL300004592834	0	50	0.0	-61.96	364.99	6.82	-55.14
CC1(C)CN(C(=O)CCC2=CC=CC=C2C(=O)[O-])CC[N@H+]1CCO	REAL300004592834	1	50	0.0	-67.52	363.72	7.15	-60.37
CC1=CC(C(=O)N2CC[N@H+](CCO)C(C)(C)C2)=CC(C)=C1OCC(=O)[O-]	REAL300004592835	1	54	0.0	-72.22	400.78	6.96	-65.26
CC1=CC(C(=O)N2CC[N@@H+](CCO)C(C)(C)C2)=CC(C)=C1OCC(=O)[O-]	REAL300004592835	1	54	0.0	-74.57	394.27	7.20	-67.37
CC1(C)CN(C(=O)CC2=CC=CC(C(=O)[O-])=C2)CC[N@@H+]1CCO	REAL300004592836	0	47	0.0	-83.97	352.53	6.25	-77.72
CC1(C)CN(C(=O)CC2=CC=CC(C(=O)[O-])=C2)CC[N@H+]1CCO	REAL300004592836	1	47	0.0	-81.75	351.06	6.61	-75.14
CC1(C)CN(C(=O)C2CCCC(C(=O)[O-])C2)CC[N@@H+]1CCO	REAL300004592837	1	50	0.0	-62.16	352.39	5.64	-56.52
CC1(C)CN(C(=O)C2CCCC(C(=O)[O-])C2)CC[N@H+]1CCO	REAL300004592837	1	50	0.0	-63.16	342.26	5.70	-57.46
CC1(C)CN(C(=O)C2=CC=C(C(=O)[O-])N=C2)CC[N@@H+]1CCO	REAL300004592838	1	43	0.0	-72.74	323.83	3.48	-69.26
CC1(C)CN(C(=O)C2=CC=C(C(=O)[O-])N=C2)CC[N@H+]1CCO	REAL300004592838	1	43	0.0	-71.69	320.30	3.67	-68.02
CC1(C)CN(C(=O)C2=CC=C(C(=O)[O-])C=N2)CC[N@@H+]1CCO	REAL300004592839	1	43	0.0	-58.89	322.34	4.33	-54.56
CC1(C)CN(C(=O)C2=CC=C(C(=O)[O-])C=N2)CC[N@H+]1CCO	REAL300004592839	1	43	0.0	-60.76	320.97	4.65	-56.11
CC(C)(CC(=O)[O-])CC(=O)N1CC[N@H+](CCO)C(C)(C)C1	REAL300004592840	0	49	0.0	-71.12	337.03	5.02	-66.10
CC(C)(CC(=O)[O-])CC(=O)N1CC[N@@H+](CCO)C(C)(C)C1	REAL300004592840	1	49	0.0	-71.66	335.51	5.35	-66.31
CC1(C)CN(C(=O)C2=CC=C(C(=O)[O-])C=C2F)CC[N@@H+]1CCO	REAL300004592841	1	44	0.0	-68.40	334.15	5.31	-63.09
CC1(C)CN(C(=O)C2=CC=C(C(=O)[O-])C=C2F)CC[N@H+]1CCO	REAL300004592841	1	44	0.0	-70.93	332.72	5.63	-65.30
CC1(C)CN(C(=O)C2=CN=C(C(=O)[O-])C=N2)CC[N@@H+]1CCO	REAL300004592842	1	42	0.0	-62.17	317.87	2.49	-59.68
CC1(C)CN(C(=O)C2=CN=C(C(=O)[O-])C=N2)CC[N@H+]1CCO	REAL300004592842	1	42	0.0	-63.64	316.38	2.77	-60.87
CC1(C)CN(C(=O)[C@H]2CC[C@H](C(=O)[O-])CC2)CC[N@@H+]1CCO	REAL300004592843	1	50	0.0	-70.95	353.97	5.68	-65.27
CC1(C)CN(C(=O)[C@H]2CC[C@H](C(=O)[O-])CC2)CC[N@H+]1CCO	REAL300004592843	1	50	0.0	-71.13	350.01	5.92	-65.21
CC1(C)CN(C(=O)C2CCC(C(=O)[O-])CC2)CC[N@@H+]1CCO	REAL300004592844	1	50	0.0	-79.42	342.65	5.37	-74.05
CC1(C)CN(C(=O)C2CCC(C(=O)[O-])CC2)CC[N@H+]1CCO	REAL300004592844	1	50	0.0	-78.84	342.31	5.72	-73.12
CC1(C)CN(C(=O)CC2=CC=C(C(=O)[O-])C=C2)CC[N@@H+]1CCO	REAL300004592845	0	47	0.0	-85.74	352.52	6.27	-79.47
CC1(C)CN(C(=O)CC2=CC=C(C(=O)[O-])C=C2)CC[N@H+]1CCO	REAL300004592845	1	47	0.0	-85.20	351.05	6.62	-78.58
CC1(C)CN(C(=O)CN2C=C(C(=O)[O-])N=N2)CC[N@@H+]1CCO	REAL300004592846	1	43	0.0	-86.66	329.75	2.20	-84.46
CC1(C)CN(C(=O)CN2C=C(C(=O)[O-])N=N2)CC[N@H+]1CCO	REAL300004592846	1	43	0.0	-86.81	328.31	2.52	-84.29
CC1=NC(C(=O)N2CC[N@H+](CCO)C(C)(C)C2)=CC=C1C(=O)[O-]	REAL300004592847	1	46	0.0	-59.42	338.61	4.81	-54.61
CC1=NC(C(=O)N2CC[N@@H+](CCO)C(C)(C)C2)=CC=C1C(=O)[O-]	REAL300004592847	1	46	0.0	-61.50	337.25	5.13	-56.37
CC1(C)CN(C(=O)C2=CC(Br)=CC(C(=O)[O-])=C2)CC[N@@H+]1CCO	REAL300004592848	1	44	0.0	-72.81	347.06	5.78	-67.03
CC1(C)CN(C(=O)C2=CC(Br)=CC(C(=O)[O-])=C2)CC[N@H+]1CCO	REAL300004592848	1	44	0.0	-75.19	345.18	6.08	-69.11
CC1(C)CN(C(=O)C2=CC=C(C(=O)[O-])C=C2)CC[N@@H+]1CCO	REAL300004592849	1	44	0.0	-69.03	328.16	5.26	-63.77
CC1(C)CN(C(=O)C2=CC=C(C(=O)[O-])C=C2)CC[N@H+]1CCO	REAL300004592849	1	44	0.0	-72.01	324.47	5.53	-66.48
CC1(C)CN(C(=O)C2=CC=CC(CC(=O)[O-])=C2)CC[N@@H+]1CCO	REAL300004592850	1	47	0.0	-74.70	350.07	6.01	-68.69
CC1(C)CN(C(=O)C2=CC=CC(CC(=O)[O-])=C2)CC[N@H+]1CCO	REAL300004592850	1	47	0.0	-73.51	346.60	6.27	-67.24
CC1(C)CN(C(=O)C2=CC=CC=C2C2=CC=CC=C2C(=O)[O-])CC[N@@H+]1CCO	REAL300004592851	1	54	0.0	-59.04	392.93	8.27	-50.77
CC1(C)CN(C(=O)C2=CC=CC=C2C2=CC=CC=C2C(=O)[O-])CC[N@H+]1CCO	REAL300004592851	1	54	0.0	-57.80	386.74	8.41	-49.39
CC1(C)CN(C(=O)C2=C(CC(=O)[O-])OC=C2)CC[N@@H+]1CCO	REAL300004592852	1	44	0.0	-76.30	330.34	4.26	-72.04
CC1(C)CN(C(=O)C2=C(CC(=O)[O-])OC=C2)CC[N@H+]1CCO	REAL300004592852	1	44	0.0	-71.89	325.28	4.54	-67.35
CC1=COC(CC(=O)[O-])=C1C(=O)N1CC[N@H+](CCO)C(C)(C)C1	REAL300004592853	1	47	0.0	-53.97	353.09	4.91	-49.06
CC1=COC(CC(=O)[O-])=C1C(=O)N1CC[N@@H+](CCO)C(C)(C)C1	REAL300004592853	1	47	0.0	-74.28	356.19	5.42	-68.86
CC1(C)CN(C(=O)C2=CC(C(=O)[O-])=CC=N2)CC[N@@H+]1CCO	REAL300004592854	1	43	0.0	-69.13	322.35	4.33	-64.80
CC1(C)CN(C(=O)C2=CC(C(=O)[O-])=CC=N2)CC[N@H+]1CCO	REAL300004592854	1	43	0.0	-71.14	321.00	4.63	-66.51
CC1(C)CN(C(=O)CC2CCC(C(=O)[O-])CC2)CC[N@@H+]1CCO	REAL300004592855	0	53	0.0	-79.60	372.69	6.53	-73.07
CC1(C)CN(C(=O)CC2CCC(C(=O)[O-])CC2)CC[N@H+]1CCO	REAL300004592855	1	53	0.0	-66.73	362.80	6.58	-60.15
CC1(C)CN(C(=O)C23CCC(C(=O)[O-])(CC2)C3)CC[N@@H+]1CCO	REAL300004592856	1	51	0.0	-82.24	354.21	5.65	-76.59
CC1(C)CN(C(=O)C23CCC(C(=O)[O-])(CC2)C3)CC[N@H+]1CCO	REAL300004592856	1	51	0.0	-82.34	352.73	5.99	-76.35
CC1(C)CN(C(=O)C23CCC(C(=O)[O-])(CC2)CC3)CC[N@@H+]1CCO	REAL300004592857	1	54	0.0	-73.98	362.91	5.90	-68.08
CC1(C)CN(C(=O)C23CCC(C(=O)[O-])(CC2)CC3)CC[N@H+]1CCO	REAL300004592857	1	54	0.0	-74.70	361.39	6.24	-68.46
CC(C)(CC(=O)[O-])CC(=O)N1CC[N@H+](CCO)C(C)(C)C1	REAL300004592858	0	49	0.0	-71.12	337.03	5.02	-66.10
CC(C)(CC(=O)[O-])CC(=O)N1CC[N@@H+](CCO)C(C)(C)C1	REAL300004592858	1	49	0.0	-71.66	335.51	5.35	-66.31
CC1(C)CN(C(=O)C2=CC=NC3=C(C(=O)[O-])C=NN32)CC[N@@H+]1CCO	REAL300004592859	1	46	0.0	-82.42	355.95	4.26	-78.16
CC1(C)CN(C(=O)C2=CC=NC3=C(C(=O)[O-])C=NN32)CC[N@H+]1CCO	REAL300004592859	1	46	0.0	-85.73	354.82	4.58	-81.15
CC1(C)CN(C(=O)C2=C(CC(=O)[O-])C3=CC=CC=C3N2)CC[N@@H+]1CCO	REAL300004592860	1	51	0.0	-73.45	384.36	5.91	-67.54
CC1(C)CN(C(=O)C2=C(CC(=O)[O-])C3=CC=CC=C3N2)CC[N@H+]1CCO	REAL300004592860	1	51	0.0	-73.85	383.18	6.25	-67.60
CC1(C)CN(C(=O)CC2CCCC3=CC=C(C(=O)[O-])C=C32)CC[N@@H+]1CCO	REAL300004592861	0	57	0.0	-69.01	406.63	8.49	-60.52
CC1(C)CN(C(=O)CC2CCCC3=CC=C(C(=O)[O-])C=C32)CC[N@H+]1CCO	REAL300004592861	1	57	0.0	-69.46	405.19	8.82	-60.64
CC1=C(C(=O)N2CC[N@H+](CCO)C(C)(C)C2)C=C(C(=O)[O-])O1	REAL300004592862	1	44	0.0	-62.85	332.82	4.51	-58.34
CC1=C(C(=O)N2CC[N@@H+](CCO)C(C)(C)C2)C=C(C(=O)[O-])O1	REAL300004592862	1	44	0.0	-64.48	331.03	4.79	-59.69
CC1=C(C(=O)[O-])OC(C(=O)N2CC[N@H+](CCO)C(C)(C)C2)=C1	REAL300004592863	1	44	0.0	-55.49	329.36	4.58	-50.91
CC1=C(C(=O)[O-])OC(C(=O)N2CC[N@@H+](CCO)C(C)(C)C2)=C1	REAL300004592863	1	44	0.0	-58.05	327.66	4.77	-53.28
CC1(C)CN(C(=O)CN2C=C(C(=O)[O-])C=N2)CC[N@@H+]1CCO	REAL300004592864	1	44	0.0	-82.26	334.58	3.68	-78.58
CC1(C)CN(C(=O)CN2C=C(C(=O)[O-])C=N2)CC[N@H+]1CCO	REAL300004592864	1	44	0.0	-82.34	333.11	4.03	-78.31
CC1(C)CN(C(=O)C2=CC=C(C=CC(=O)[O-])O2)CC[N@@H+]1CCO	REAL300004592865	1	45	0.0	-59.14	344.18	5.08	-54.06
CC1(C)CN(C(=O)C2=CC=C(C=CC(=O)[O-])O2)CC[N@H+]1CCO	REAL300004592865	1	45	0.0	-61.64	343.07	5.52	-56.12
CC1(C)CN(C(=O)C2(C(=O)[O-])CC3(CCC3)C2)CC[N@@H+]1CCO	REAL300004592866	1	51	0.0	-57.11	350.79	5.62	-51.49
CC1(C)CN(C(=O)C2(C(=O)[O-])CC3(CCC3)C2)CC[N@H+]1CCO	REAL300004592866	1	51	0.0	-53.14	347.41	5.92	-47.22
CC1(C)CN(C(=O)C2=CC=C(OCC(=O)[O-])C=C2)CC[N@@H+]1CCO	REAL300004592867	1	48	0.0	-69.65	359.17	5.54	-64.11
CC1(C)CN(C(=O)C2=CC=C(OCC(=O)[O-])C=C2)CC[N@H+]1CCO	REAL300004592867	1	48	0.0	-72.24	355.48	5.82	-66.42
CC1(C)CN(C(=O)C2CC(C(=O)[O-])=NN2C2=CC=CC=C2)CC[N@@H+]1CCO	REAL300004592868	1	53	0.0	-83.35	395.36	6.09	-77.26
CC1(C)CN(C(=O)C2CC(C(=O)[O-])=NN2C2=CC=CC=C2)CC[N@H+]1CCO	REAL300004592868	1	53	0.0	-81.18	393.02	6.41	-74.77
CC1(C)CN(C(=O)CCSCC(=O)[O-])CC[N@@H+]1CCO	REAL300004592869	0	44	0.0	-68.76	337.68	4.78	-63.98
CC1(C)CN(C(=O)CCSCC(=O)[O-])CC[N@H+]1CCO	REAL300004592869	1	44	0.0	-69.65	336.22	5.13	-64.52
CC1(C)CN(C(=O)C2=CC=C(C(=O)[O-])C=N2)CC[N@@H+]1CCO	REAL300004592870	1	43	0.0	-58.89	322.34	4.33	-54.56
CC1(C)CN(C(=O)C2=CC=C(C(=O)[O-])C=N2)CC[N@H+]1CCO	REAL300004592870	1	43	0.0	-60.76	320.97	4.65	-56.11
CN1N=C(C(=O)[O-])C=C1C(=O)N1CC[N@H+](CCO)C(C)(C)C1	REAL300004592871	1	44	0.0	-66.59	327.96	2.92	-63.67
CN1N=C(C(=O)[O-])C=C1C(=O)N1CC[N@@H+](CCO)C(C)(C)C1	REAL300004592871	1	44	0.0	-68.64	324.59	3.28	-65.36
C[C@@H]1C[C@H](C(=O)N2CC[N@H+](CCO)C(C)(C)C2)O[C@H]1C(=O)[O-]	REAL300004592872	1	48	0.0	-75.65	346.48	4.92	-70.73
C[C@@H]1C[C@H](C(=O)N2CC[N@@H+](CCO)C(C)(C)C2)O[C@H]1C(=O)[O-]	REAL300004592872	1	48	0.0	-79.17	344.90	5.26	-73.91
CC(C)(CCC(=O)[O-])C(=O)N1CC[N@H+](CCO)C(C)(C)C1	REAL300004592873	1	49	0.0	-78.13	337.70	4.59	-73.54
CC(C)(CCC(=O)[O-])C(=O)N1CC[N@@H+](CCO)C(C)(C)C1	REAL300004592873	1	49	0.0	-78.59	335.74	4.90	-73.69
CC1(C)CN(C(=O)C2=CC=C(CC(=O)[O-])C=C2)CC[N@@H+]1CCO	REAL300004592874	1	47	0.0	-61.73	350.30	6.04	-55.69
CC1(C)CN(C(=O)C2=CC=C(CC(=O)[O-])C=C2)CC[N@H+]1CCO	REAL300004592874	1	47	0.0	-66.80	346.65	6.30	-60.50
CC1(C)CN(C(=O)C2=CC=C(C=CC(=O)[O-])C=C2)CC[N@@H+]1CCO	REAL300004592875	1	48	0.0	-72.26	359.23	6.52	-65.74
CC1(C)CN(C(=O)C2=CC=C(C=CC(=O)[O-])C=C2)CC[N@H+]1CCO	REAL300004592875	1	48	0.0	-77.10	356.56	6.81	-70.29
CC1(C)CN(C(=O)C=CC2=CC(C(=O)[O-])=CO2)CC[N@@H+]1CCO	REAL300004592876	0	45	0.0	-71.83	345.91	5.00	-66.83
CC1(C)CN(C(=O)C=CC2=CC(C(=O)[O-])=CO2)CC[N@H+]1CCO	REAL300004592876	1	45	0.0	-73.53	344.38	5.33	-68.20
CC1(C)CN(C(=O)C2=CC=CC=C2CCC(=O)[O-])CC[N@@H+]1CCO	REAL300004592877	1	50	0.0	-73.56	365.56	6.73	-66.83
CC1(C)CN(C(=O)C2=CC=CC=C2CCC(=O)[O-])CC[N@H+]1CCO	REAL300004592877	1	50	0.0	-73.67	362.84	6.97	-66.70
CC1(C)CN(C(=O)COCC2=C(C(=O)[O-])N=CO2)CC[N@@H+]1CCO	REAL300004592878	1	47	0.0	-82.97	360.63	1.35	-81.62
CC1(C)CN(C(=O)COCC2=C(C(=O)[O-])N=CO2)CC[N@H+]1CCO	REAL300004592878	1	47	0.0	-82.00	359.16	1.70	-80.30
CC1(C)CN(C(=O)C=CC2=CC=C(C(=O)[O-])O2)CC[N@@H+]1CCO	REAL300004592879	0	45	0.0	-65.63	347.46	5.34	-60.29
CC1(C)CN(C(=O)C=CC2=CC=C(C(=O)[O-])O2)CC[N@H+]1CCO	REAL300004592879	1	45	0.0	-66.32	345.86	5.68	-60.64
CC1=CC=C(C(=O)N2CC[N@H+](CCO)C(C)(C)C2)C=C1C(=O)[O-]	REAL300004592880	1	47	0.0	-78.22	342.42	5.73	-72.49
CC1=CC=C(C(=O)N2CC[N@@H+](CCO)C(C)(C)C2)C=C1C(=O)[O-]	REAL300004592880	1	47	0.0	-79.27	341.72	6.05	-73.22
CC1(C)CN(C(=O)C2=CN=CC(C(=O)[O-])=C2)CC[N@@H+]1CCO	REAL300004592881	1	43	0.0	-69.30	323.08	3.36	-65.94
CC1(C)CN(C(=O)C2=CN=CC(C(=O)[O-])=C2)CC[N@H+]1CCO	REAL300004592881	1	43	0.0	-57.68	319.56	3.75	-53.93
CC1=NC=C(C(=O)[O-])C=C1C(=O)N1CC[N@H+](CCO)C(C)(C)C1	REAL300004592882	1	46	0.0	-59.47	342.94	4.05	-55.42
CC1=NC=C(C(=O)[O-])C=C1C(=O)N1CC[N@@H+](CCO)C(C)(C)C1	REAL300004592882	1	46	0.0	-60.94	339.55	4.39	-56.55
CC1(C)CN(C(=O)CN2C=CC(C(=O)[O-])=N2)CC[N@@H+]1CCO	REAL300004592883	1	44	0.0	-92.91	333.93	3.70	-89.21
CC1(C)CN(C(=O)CN2C=CC(C(=O)[O-])=N2)CC[N@H+]1CCO	REAL300004592883	1	44	0.0	-94.06	332.46	4.05	-90.01
CC1(C)CN(C(=O)CCCN2C=CC(C(=O)[O-])=N2)CC[N@@H+]1CCO	REAL300004592884	0	50	0.0	-93.03	377.53	5.12	-87.91
CC1(C)CN(C(=O)CCCN2C=CC(C(=O)[O-])=N2)CC[N@H+]1CCO	REAL300004592884	1	50	0.0	-93.72	376.02	5.45	-88.27
CC1(C)CN(C(=O)[C@H]2CC[C@@H](CCC(=O)[O-])O2)CC[N@@H+]1CCO	REAL300004592885	1	51	0.0	-82.80	367.67	5.32	-77.48
CC1(C)CN(C(=O)[C@H]2CC[C@@H](CCC(=O)[O-])O2)CC[N@H+]1CCO	REAL300004592885	1	51	0.0	-82.66	366.58	5.68	-76.98
CC1(C)CN(C(=O)CC[C@@H]2C[C@H](C(=O)[O-])CO2)CC[N@@H+]1CCO	REAL300004592886	0	51	0.0	-73.02	369.56	4.30	-68.72
CC1(C)CN(C(=O)CC[C@@H]2C[C@H](C(=O)[O-])CO2)CC[N@H+]1CCO	REAL300004592886	1	51	0.0	-74.69	368.08	4.66	-70.03
CC1=C(C(=O)N2CC[N@H+](CCO)C(C)(C)C2)OC(C(=O)[O-])=C1	REAL300004592887	1	44	0.0	-55.62	329.48	4.67	-50.95
CC1=C(C(=O)N2CC[N@@H+](CCO)C(C)(C)C2)OC(C(=O)[O-])=C1	REAL300004592887	1	44	0.0	-58.33	327.75	5.03	-53.30
CC1(C)CN(C(=O)[C@@H]2C3C=CC(CC3)[C@@H]2C(=O)[O-])CC[N@@H+]1CCO	REAL300004592888	1	52	0.0	-62.45	348.44	6.87	-55.58
CC1(C)CN(C(=O)[C@@H]2C3C=CC(CC3)[C@@H]2C(=O)[O-])CC[N@H+]1CCO	REAL300004592888	1	52	0.0	-67.01	349.38	7.06	-59.95
CC1(C)CN(C(=O)[C@H]2CCCC[C@H]2C(=O)[O-])CC[N@@H+]1CCO	REAL300004592889	1	50	0.0	-70.87	340.84	6.05	-64.82
CC1(C)CN(C(=O)[C@H]2CCCC[C@H]2C(=O)[O-])CC[N@H+]1CCO	REAL300004592889	1	50	0.0	-69.99	338.78	6.38	-63.61
CC1(C)CN(C(=O)C[N@@H+]2CCCC(C(=O)[O-])C2)CCN1CCO	REAL300004592890	0	52	0.0	-48.01	367.35	3.57	-44.44
CC1(C)CN(C(=O)C[N@H+]2CCCC(C(=O)[O-])C2)CCN1CCO	REAL300004592890	1	52	0.0	-48.62	369.17	3.64	-44.98
CC1(C)CN(C(=O)C2(C(=O)[O-])CC2C2=CC=CC=C2)CC[N@@H+]1CCO	REAL300004592891	1	51	0.0	-55.49	375.04	7.24	-48.25
CC1(C)CN(C(=O)C2(C(=O)[O-])CC2C2=CC=CC=C2)CC[N@H+]1CCO	REAL300004592891	1	51	0.0	-51.25	365.78	7.38	-43.87
CC1(C)CN(C(=O)C2=C(CC(=O)[O-])C3=CC=CC=C3N2)CC[N@@H+]1CCO	REAL300004592892	1	51	0.0	-73.45	384.36	5.91	-67.54
CC1(C)CN(C(=O)C2=C(CC(=O)[O-])C3=CC=CC=C3N2)CC[N@H+]1CCO	REAL300004592892	1	51	0.0	-73.85	383.18	6.25	-67.60
CC1(C)CN(C(=O)CN2C=C(C(=O)[O-])C3=CC=CC=C32)CC[N@@H+]1CCO	REAL300004592893	1	51	0.0	-92.60	385.87	7.66	-84.94
CC1(C)CN(C(=O)CN2C=C(C(=O)[O-])C3=CC=CC=C32)CC[N@H+]1CCO	REAL300004592893	1	51	0.0	-94.06	384.41	8.01	-86.05
CC1(C)CN(C(=O)C2CC3(CC3C(=O)[O-])C2)CC[N@@H+]1CCO	REAL300004592894	1	48	0.0	-64.45	349.62	5.88	-58.57
CC1(C)CN(C(=O)C2CC3(CC3C(=O)[O-])C2)CC[N@H+]1CCO	REAL300004592894	1	48	0.0	-69.17	348.12	6.22	-62.95
CC(C)[C@@]1(C(=O)[O-])C[C@@H]1C(=O)N1CC[N@H+](CCO)C(C)(C)C1	REAL300004592895	1	50	0.0	-76.86	358.45	6.62	-70.24
CC(C)[C@@]1(C(=O)[O-])C[C@@H]1C(=O)N1CC[N@@H+](CCO)C(C)(C)C1	REAL300004592895	1	50	0.0	-82.13	354.99	7.03	-75.10
CC1=CC=C(C(=O)[O-])C=C1C(=O)N1CC[N@H+](CCO)C(C)(C)C1	REAL300004592896	1	47	0.0	-61.90	345.86	5.87	-56.03
CC1=CC=C(C(=O)[O-])C=C1C(=O)N1CC[N@@H+](CCO)C(C)(C)C1	REAL300004592896	1	47	0.0	-62.27	345.15	6.16	-56.11
CC1(C)CN(C(=O)C2=C(C(=O)[O-])SC=C2)CC[N@@H+]1CCO	REAL300004592897	1	41	0.0	-70.36	316.36	5.13	-65.23
CC1(C)CN(C(=O)C2=C(C(=O)[O-])SC=C2)CC[N@H+]1CCO	REAL300004592897	1	41	0.0	-74.83	314.39	5.47	-69.36
CC1=C(C(=O)[O-])C=NC=C1C(=O)N1CC[N@H+](CCO)C(C)(C)C1	REAL300004592898	1	46	0.0	-67.36	335.72	3.93	-63.43
CC1=C(C(=O)[O-])C=NC=C1C(=O)N1CC[N@@H+](CCO)C(C)(C)C1	REAL300004592898	1	46	0.0	-69.79	335.17	4.28	-65.51
CC1=CC(C(=O)[O-])=CC=C1C(=O)N1CC[N@H+](CCO)C(C)(C)C1	REAL300004592899	1	47	0.0	-69.23	345.85	5.87	-63.36
CC1=CC(C(=O)[O-])=CC=C1C(=O)N1CC[N@@H+](CCO)C(C)(C)C1	REAL300004592899	1	47	0.0	-71.45	344.32	6.21	-65.24
CC1(C)CN(C(=O)C2=CC=C(C(=O)[O-])C=C2Cl)CC[N@@H+]1CCO	REAL300004592900	1	44	0.0	-67.17	342.80	5.72	-61.45
CC1(C)CN(C(=O)C2=CC=C(C(=O)[O-])C=C2Cl)CC[N@H+]1CCO	REAL300004592900	1	44	0.0	-69.73	341.36	6.04	-63.69
CC1(C)CN(C(=O)C2CC3(CC(C(=O)[O-])C3)C2)CC[N@@H+]1CCO	REAL300004592901	1	51	0.0	-72.24	367.49	6.37	-65.87
CC1(C)CN(C(=O)C2CC3(CC(C(=O)[O-])C3)C2)CC[N@H+]1CCO	REAL300004592901	1	51	0.0	-73.05	365.86	6.71	-66.34
COC1=CC(C(=O)[O-])=NC(C(=O)N2CC[N@H+](CCO)C(C)(C)C2)=C1	REAL300004592902	1	47	0.0	-48.33	352.61	3.62	-44.71
COC1=CC(C(=O)[O-])=NC(C(=O)N2CC[N@@H+](CCO)C(C)(C)C2)=C1	REAL300004592902	1	47	0.0	-51.49	351.40	3.95	-47.54
CN1C(C(=O)[O-])=CC=C1C(=O)N1CC[N@H+](CCO)C(C)(C)C1	REAL300004592903	1	45	0.0	-70.59	328.19	4.45	-66.14
CN1C(C(=O)[O-])=CC=C1C(=O)N1CC[N@@H+](CCO)C(C)(C)C1	REAL300004592903	1	45	0.0	-72.78	326.17	4.80	-67.98
CC1(C)CN(C(=O)C2=CC=C(CCC(=O)[O-])C=C2)CC[N@@H+]1CCO	REAL300004592904	1	50	0.0	-68.32	371.70	6.84	-61.48
CC1(C)CN(C(=O)C2=CC=C(CCC(=O)[O-])C=C2)CC[N@H+]1CCO	REAL300004592904	1	50	0.0	-71.28	368.05	7.11	-64.17
CC1=NNC(C(=O)N2CC[N@H+](CCO)C(C)(C)C2)=C1C(=O)[O-]	REAL300004592905	1	44	0.0	-71.58	323.60	3.34	-68.24
CC1=NNC(C(=O)N2CC[N@@H+](CCO)C(C)(C)C2)=C1C(=O)[O-]	REAL300004592905	1	44	0.0	-58.60	328.63	2.47	-56.13
CC1(C)CN(C(=O)C2CC3(C2)C(C(=O)[O-])C3(F)F)CC[N@@H+]1CCO	REAL300004592906	1	48	0.0	-65.18	360.83	6.01	-59.17
CC1(C)CN(C(=O)C2CC3(C2)C(C(=O)[O-])C3(F)F)CC[N@H+]1CCO	REAL300004592906	1	48	0.0	-71.88	358.70	6.32	-65.56
CC1(C)CN(C(=O)C2=CSC(C(=O)[O-])=N2)CC[N@@H+]1CCO	REAL300004592907	1	40	0.0	-49.58	314.61	3.24	-46.34
CC1(C)CN(C(=O)C2=CSC(C(=O)[O-])=N2)CC[N@H+]1CCO	REAL300004592907	1	40	0.0	-51.52	312.92	3.53	-47.99
CC1=C(C(=O)N2CC[N@H+](CCO)C(C)(C)C2)C=C(C(=O)[O-])S1	REAL300004592908	1	44	0.0	-61.20	340.11	5.12	-56.08
CC1=C(C(=O)N2CC[N@@H+](CCO)C(C)(C)C2)C=C(C(=O)[O-])S1	REAL300004592908	1	44	0.0	-59.86	334.34	5.38	-54.48
COC1=CC(C(=O)[O-])=C(Cl)C(C(=O)N2CC[N@H+](CCO)C(C)(C)C2)=C1	REAL300004592910	1	48	0.0	-70.27	367.87	4.89	-65.38
COC1=CC(C(=O)[O-])=C(Cl)C(C(=O)N2CC[N@@H+](CCO)C(C)(C)C2)=C1	REAL300004592910	1	48	0.0	-72.59	367.52	5.23	-67.36
CC1=C(C(=O)[O-])C=CC(F)=C1C(=O)N1CC[N@H+](CCO)C(C)(C)C1	REAL300004592911	1	47	0.0	-61.29	351.97	5.83	-55.46
CC1=C(C(=O)[O-])C=CC(F)=C1C(=O)N1CC[N@@H+](CCO)C(C)(C)C1	REAL300004592911	1	47	0.0	-64.77	354.67	6.28	-58.49
CC1(C)CN(C(=O)CCC2=CC=CN=C2C(=O)[O-])CC[N@@H+]1CCO	REAL300004592913	0	49	0.0	-68.06	361.45	5.06	-63.00
CC1(C)CN(C(=O)CCC2=CC=CN=C2C(=O)[O-])CC[N@H+]1CCO	REAL300004592913	1	49	0.0	-70.01	359.27	5.40	-64.61
CC1(C)CN(C(=O)C23CC(C(=O)[O-])(C2)CO3)CC[N@@H+]1CCO	REAL300004592914	1	46	0.0	-64.63	335.05	3.37	-61.26
CC1(C)CN(C(=O)C23CC(C(=O)[O-])(C2)CO3)CC[N@H+]1CCO	REAL300004592914	1	46	0.0	-66.00	333.83	3.78	-62.22
CC1(C)CN(C(=O)/C=C/C2=CC=C(C(=O)[O-])C=C2)CC[N@@H+]1CCO	REAL300004592915	0	48	0.0	-75.47	361.29	6.76	-68.71
CC1(C)CN(C(=O)/C=C/C2=CC=C(C(=O)[O-])C=C2)CC[N@H+]1CCO	REAL300004592915	1	48	0.0	-76.82	359.84	7.09	-69.73
CC1(C)CN(C(=O)C2(C(=O)[O-])CC3(CCC3)C2)CC[N@@H+]1CCO	REAL300004592916	1	51	0.0	-57.11	350.79	5.62	-51.49
CC1(C)CN(C(=O)C2(C(=O)[O-])CC3(CCC3)C2)CC[N@H+]1CCO	REAL300004592916	1	51	0.0	-53.14	347.41	5.92	-47.22
CN1N=CC(C(=O)[O-])=C1C(=O)N1CC[N@H+](CCO)C(C)(C)C1	REAL300004592917	1	44	0.0	-68.88	334.03	2.89	-65.99
CN1N=CC(C(=O)[O-])=C1C(=O)N1CC[N@@H+](CCO)C(C)(C)C1	REAL300004592917	1	44	0.0	-71.03	332.72	3.24	-67.79
CC1(C)CN(C(=O)C2=CC3=C(N2)C(C(=O)[O-])=CS3)CC[N@@H+]1CCO	REAL300004592918	1	45	0.0	-59.21	349.88	4.79	-54.42
CC1(C)CN(C(=O)C2=CC3=C(N2)C(C(=O)[O-])=CS3)CC[N@H+]1CCO	REAL300004592918	1	45	0.0	-61.28	348.01	5.13	-56.15
CC1(C)CN(C(=O)C2=CC3=C(C=C(C(=O)[O-])S3)N2)CC[N@@H+]1CCO	REAL300004592919	1	45	0.0	-72.40	350.00	4.90	-67.50
CC1(C)CN(C(=O)C2=CC3=C(C=C(C(=O)[O-])S3)N2)CC[N@H+]1CCO	REAL300004592919	1	45	0.0	-74.30	348.22	5.25	-69.05
CC1(C)CN(C(=O)C2=CC3=C(N2)C(C(=O)[O-])=CO3)CC[N@@H+]1CCO	REAL300004592920	1	45	0.0	-61.17	341.12	3.91	-57.26
CC1(C)CN(C(=O)C2=CC3=C(N2)C(C(=O)[O-])=CO3)CC[N@H+]1CCO	REAL300004592920	1	45	0.0	-62.99	339.21	4.24	-58.75
CC1=C(C(=O)[O-])C=CC=C1C(=O)N1CC[N@H+](CCO)C(C)(C)C1	REAL300004592921	1	47	0.0	-74.30	340.40	5.72	-68.58
CC1=C(C(=O)[O-])C=CC=C1C(=O)N1CC[N@@H+](CCO)C(C)(C)C1	REAL300004592921	1	47	0.0	-75.88	339.75	6.11	-69.77
CC1(C)CN(C(=O)C=CC2=CC=C(C(=O)[O-])N=C2)CC[N@@H+]1CCO	REAL300004592922	0	47	0.0	-76.17	357.15	4.96	-71.21
CC1(C)CN(C(=O)C=CC2=CC=C(C(=O)[O-])N=C2)CC[N@H+]1CCO	REAL300004592922	1	47	0.0	-77.31	355.55	5.30	-72.01
CC1(C)CN(C(=O)[C@@H]2[C@H]3CC[C@H](O3)[C@@H]2C(=O)[O-])CC[N@@H+]1CCO	REAL300004592924	1	49	0.0	-66.07	346.99	3.92	-62.15
CC1(C)CN(C(=O)[C@@H]2[C@H]3CC[C@H](O3)[C@@H]2C(=O)[O-])CC[N@H+]1CCO	REAL300004592924	1	49	0.0	-66.67	346.04	3.96	-62.71
CC1(C)CN(C(=O)C2=CC=CC3=C(C(=O)[O-])C=CC=C23)CC[N@@H+]1CCO	REAL300004592925	1	50	0.0	-74.12	366.54	7.30	-66.82
CC1(C)CN(C(=O)C2=CC=CC3=C(C(=O)[O-])C=CC=C23)CC[N@H+]1CCO	REAL300004592925	1	50	0.0	-76.63	365.17	7.61	-69.02
CC(C)[C@]1(C(=O)N2CC[N@H+](CCO)C(C)(C)C2)C[C@H]1C(=O)[O-]	REAL300004592926	1	50	0.0	-74.21	345.31	5.39	-68.82
CC(C)[C@]1(C(=O)N2CC[N@@H+](CCO)C(C)(C)C2)C[C@H]1C(=O)[O-]	REAL300004592926	1	50	0.0	-56.36	343.54	5.38	-50.98
CC1=CC(C(=O)[O-])=CC=C1CC(=O)N1CC[N@H+](CCO)C(C)(C)C1	REAL300004592927	0	50	0.0	-87.20	369.21	6.72	-80.48
CC1=CC(C(=O)[O-])=CC=C1CC(=O)N1CC[N@@H+](CCO)C(C)(C)C1	REAL300004592927	1	50	0.0	-87.24	368.11	7.10	-80.14
CC1(C)CN(C(=O)CC2=CC(C(=O)[O-])=CS2)CC[N@@H+]1CCO	REAL300004592928	1	44	0.0	-82.79	344.15	5.41	-77.38
CC1(C)CN(C(=O)CC2=CC(C(=O)[O-])=CS2)CC[N@H+]1CCO	REAL300004592928	1	44	0.0	-81.26	342.63	5.73	-75.53
CC1(C)CN(C(=O)CC2=CC=C(C(=O)[O-])C(F)=C2)CC[N@@H+]1CCO	REAL300004592929	0	47	0.0	-88.63	357.07	6.30	-82.33
CC1(C)CN(C(=O)CC2=CC=C(C(=O)[O-])C(F)=C2)CC[N@H+]1CCO	REAL300004592929	1	47	0.0	-88.26	355.60	6.65	-81.61
CC1(C)CN(C(=O)C2=C3CCCCC3=C(C(=O)[O-])S2)CC[N@@H+]1CCO	REAL300004592930	1	51	0.0	-64.66	375.23	6.77	-57.89
CC1(C)CN(C(=O)C2=C3CCCCC3=C(C(=O)[O-])S2)CC[N@H+]1CCO	REAL300004592930	1	51	0.0	-67.01	377.55	7.10	-59.91
CC1(C)CN(C(=O)C23CCC(C(=O)[O-])(CC2)CC3)CC[N@@H+]1CCO	REAL300004592931	1	54	0.0	-73.98	362.91	5.90	-68.08
CC1(C)CN(C(=O)C23CCC(C(=O)[O-])(CC2)CC3)CC[N@H+]1CCO	REAL300004592931	1	54	0.0	-74.70	361.39	6.24	-68.46
CN1N=C(CCNC(=O)C[N@@H+]2CCCC(C(=O)[O-])C2)C2=CC=CC=C21	REAL300004593060	0	49	0.0	-55.81	381.95	8.07	-47.74
CN1N=C(CCNC(=O)C[N@H+]2CCCC(C(=O)[O-])C2)C2=CC=CC=C21	REAL300004593060	1	49	0.0	-51.25	380.04	7.62	-43.63
CCC1(O)CCC(NC(=O)C[N@@H+]2CCCC(C(=O)[O-])C2)CC1	REAL300004593154	0	50	0.0	-46.67	357.13	5.33	-41.34
CCC1(O)CCC(NC(=O)C[N@H+]2CCCC(C(=O)[O-])C2)CC1	REAL300004593154	1	50	0.0	-49.25	359.40	5.80	-43.45
O=C([O-])C1CCC[N@@H+](CC(=O)NC2CCC(O)(C3=CC=CN=C3)CC2)C1	REAL300004593266	0	53	0.0	-51.00	389.91	5.73	-45.27
O=C([O-])C1CCC[N@H+](CC(=O)NC2CCC(O)(C3=CC=CN=C3)CC2)C1	REAL300004593266	1	53	0.0	-52.62	392.20	6.21	-46.41
CN(C1=CC=CC=C1)C1CCN(C(=O)C[N@@H+]2CCCC(C(=O)[O-])C2)CC1	REAL300004593454	0	55	0.0	-49.42	401.15	10.87	-38.55
CN(C1=CC=CC=C1)C1CCN(C(=O)C[N@H+]2CCCC(C(=O)[O-])C2)CC1	REAL300004593454	1	55	0.0	-45.84	393.67	10.41	-35.43
NC1=NSC(N2CCN(C(=O)C[N@@H+]3CCCC(C(=O)[O-])C3)CC2)=N1	REAL300004593582	0	46	0.0	-54.36	362.54	6.23	-48.13
NC1=NSC(N2CCN(C(=O)C[N@H+]3CCCC(C(=O)[O-])C3)CC2)=N1	REAL300004593582	1	46	0.0	-51.64	355.03	5.77	-45.87
CC1CC(NC(=O)C2=CC=CC(OCC(=O)[O-])=C2)C[N@@H+]1C1CC1	REAL300004593635	0	45	0.0	-80.80	354.84	7.94	-72.86
CC1CC(NC(=O)C2=CC=CC(OCC(=O)[O-])=C2)C[N@H+]1C1CC1	REAL300004593635	1	45	0.0	-78.86	355.35	8.12	-70.74
CC(SC1=CC=CC=C1C(=O)NC1CC(C)[N@@H+](C2CC2)C1)C(=O)[O-]	REAL300004593636	0	48	0.0	-77.85	376.38	9.43	-68.42
CC(SC1=CC=CC=C1C(=O)NC1CC(C)[N@H+](C2CC2)C1)C(=O)[O-]	REAL300004593636	1	48	0.0	-78.88	375.90	9.41	-69.47
CCOC1=CC(C(=O)NC2CC(C)[N@@H+](C3CC3)C2)=CC=C1OCC(=O)[O-]	REAL300004593637	0	52	0.0	-77.51	411.08	8.92	-68.59
CCOC1=CC(C(=O)NC2CC(C)[N@H+](C3CC3)C2)=CC=C1OCC(=O)[O-]	REAL300004593637	1	52	0.0	-77.64	409.55	8.89	-68.75
CC1CC(NC(=O)CCC2=CC=C(C(=O)[O-])C=C2)C[N@@H+]1C1CC1	REAL300004593638	0	47	0.0	-76.01	374.42	9.51	-66.50
CC1CC(NC(=O)CCC2=CC=C(C(=O)[O-])C=C2)C[N@H+]1C1CC1	REAL300004593638	1	47	0.0	-76.16	370.32	9.36	-66.80
CC1CC(NC(=O)C=CC2=CC=C(C(=O)[O-])C=C2)C[N@@H+]1C1CC1	REAL300004593639	0	45	0.0	-76.12	358.32	8.85	-67.27
CC1CC(NC(=O)C=CC2=CC=C(C(=O)[O-])C=C2)C[N@H+]1C1CC1	REAL300004593639	1	45	0.0	-76.15	359.03	9.09	-67.06
CC1CC(NC(=O)CNS(=O)(=O)C2=CC=C(C(=O)[O-])C=C2)C[N@@H+]1C1CC1	REAL300004593640	0	49	0.0	-74.52	407.01	4.40	-70.12
CC1CC(NC(=O)CNS(=O)(=O)C2=CC=C(C(=O)[O-])C=C2)C[N@H+]1C1CC1	REAL300004593640	1	49	0.0	-75.05	399.57	3.95	-71.10
CC1CC(NC(=O)C2=CC(C(=O)[O-])=CC([N+](=O)[O-])=C2)C[N@@H+]1C1CC1	REAL300004593641	0	43	0.0	-57.15	351.88	8.35	-48.80
CC1CC(NC(=O)C2=CC(C(=O)[O-])=CC([N+](=O)[O-])=C2)C[N@H+]1C1CC1	REAL300004593641	1	43	0.0	-57.72	349.20	8.23	-49.49
CC1CC(NC(=O)C2=CC(C(=O)[O-])=CC([N+](=O)[O-])=C2)C[N@@H+]1C1CC1	REAL300004593642	0	43	0.0	-57.15	351.88	8.35	-48.80
CC1CC(NC(=O)C2=CC(C(=O)[O-])=CC([N+](=O)[O-])=C2)C[N@H+]1C1CC1	REAL300004593642	1	43	0.0	-57.72	349.20	8.23	-49.49
CC1=C(C(=O)[O-])C=NN1C1=CC=C(C(=O)NC2CC(C)[N@@H+](C3CC3)C2)C=C1	REAL300004593643	0	51	0.0	-78.38	398.70	9.22	-69.16
CC1=C(C(=O)[O-])C=NN1C1=CC=C(C(=O)NC2CC(C)[N@H+](C3CC3)C2)C=C1	REAL300004593643	1	51	0.0	-78.58	399.55	9.46	-69.12
CC1CC(NC(=O)C2=CC(C(=O)[O-])=NN2C2=CC=CC=C2)C[N@@H+]1C1CC1	REAL300004593644	0	48	0.0	-73.68	381.75	8.68	-65.00
CC1CC(NC(=O)C2=CC(C(=O)[O-])=NN2C2=CC=CC=C2)C[N@H+]1C1CC1	REAL300004593644	1	48	0.0	-73.10	385.74	8.94	-64.16
CC1CC(NC(=O)CCC2=CC=CC=C2C(=O)[O-])C[N@@H+]1C1CC1	REAL300004593645	0	47	0.0	-67.22	361.48	8.90	-58.32
CC1CC(NC(=O)CCC2=CC=CC=C2C(=O)[O-])C[N@H+]1C1CC1	REAL300004593645	1	47	0.0	-65.16	361.35	9.11	-56.05
CC1=CC(C(=O)NC2CC(C)[N@@H+](C3CC3)C2)=CC(C)=C1OCC(=O)[O-]	REAL300004593646	0	51	0.0	-75.84	398.82	9.52	-66.32
CC1=CC(C(=O)NC2CC(C)[N@H+](C3CC3)C2)=CC(C)=C1OCC(=O)[O-]	REAL300004593646	1	51	0.0	-74.59	400.25	9.68	-64.91
CC1CC(NC(=O)CC2=CC=CC(C(=O)[O-])=C2)C[N@@H+]1C1CC1	REAL300004593647	0	44	0.0	-79.52	354.23	8.76	-70.76
CC1CC(NC(=O)CC2=CC=CC(C(=O)[O-])=C2)C[N@H+]1C1CC1	REAL300004593647	1	44	0.0	-80.14	345.55	8.28	-71.86
CC1CC(NC(=O)C2=CC=C(C(=O)[O-])C=C2F)C[N@@H+]1C1CC1	REAL300004593648	0	41	0.0	-73.93	328.31	7.74	-66.19
CC1CC(NC(=O)C2=CC=C(C(=O)[O-])C=C2F)C[N@H+]1C1CC1	REAL300004593648	1	41	0.0	-74.44	325.56	7.64	-66.80
CC1CC(NC(=O)CC2=CC=C(C(=O)[O-])C=C2)C[N@@H+]1C1CC1	REAL300004593649	0	44	0.0	-82.08	348.22	8.37	-73.71
CC1CC(NC(=O)CC2=CC=C(C(=O)[O-])C=C2)C[N@H+]1C1CC1	REAL300004593649	1	44	0.0	-82.60	345.54	8.29	-74.31
CC1=NC(C(=O)NC2CC(C)[N@@H+](C3CC3)C2)=CC=C1C(=O)[O-]	REAL300004593650	0	43	0.0	-63.13	346.65	6.98	-56.15
CC1=NC(C(=O)NC2CC(C)[N@H+](C3CC3)C2)=CC=C1C(=O)[O-]	REAL300004593650	1	43	0.0	-61.86	334.48	6.35	-55.51
CC1CC(NC(=O)C2=CC(Br)=CC(C(=O)[O-])=C2)C[N@@H+]1C1CC1	REAL300004593651	0	41	0.0	-75.89	345.00	8.29	-67.60
CC1CC(NC(=O)C2=CC(Br)=CC(C(=O)[O-])=C2)C[N@H+]1C1CC1	REAL300004593651	1	41	0.0	-76.46	342.32	8.17	-68.29
CC1CC(NC(=O)C2=CC=CC(CC(=O)[O-])=C2)C[N@@H+]1C1CC1	REAL300004593652	0	44	0.0	-76.38	345.95	8.43	-67.95
CC1CC(NC(=O)C2=CC=CC(CC(=O)[O-])=C2)C[N@H+]1C1CC1	REAL300004593652	1	44	0.0	-76.89	343.22	8.33	-68.56
CC1CC(NC(=O)C2=CC=CC=C2C2=CC=CC=C2C(=O)[O-])C[N@@H+]1C1CC1	REAL300004593653	0	51	0.0	-68.03	389.88	11.04	-56.99
CC1CC(NC(=O)C2=CC=CC=C2C2=CC=CC=C2C(=O)[O-])C[N@H+]1C1CC1	REAL300004593653	1	51	0.0	-68.35	387.20	10.90	-57.45
CC1=COC(CC(=O)[O-])=C1C(=O)NC1CC(C)[N@@H+](C2CC2)C1	REAL300004593654	0	44	0.0	-49.68	353.06	7.21	-42.47
CC1=COC(CC(=O)[O-])=C1C(=O)NC1CC(C)[N@H+](C2CC2)C1	REAL300004593654	1	44	0.0	-70.89	353.55	7.39	-63.50
CC1CC(NC(=O)CC2CCC(C(=O)[O-])CC2)C[N@@H+]1C1CC1	REAL300004593655	0	50	0.0	-68.16	361.40	8.40	-59.76
CC1CC(NC(=O)CC2CCC(C(=O)[O-])CC2)C[N@H+]1C1CC1	REAL300004593655	1	50	0.0	-76.74	365.68	8.54	-68.20
CC1CC(NC(=O)C23CCC(C(=O)[O-])(CC2)C3)C[N@@H+]1C1CC1	REAL300004593656	0	48	0.0	-79.98	362.40	8.40	-71.58
CC1CC(NC(=O)C23CCC(C(=O)[O-])(CC2)C3)C[N@H+]1C1CC1	REAL300004593656	1	48	0.0	-67.47	354.45	7.97	-59.50
CC1CC(NC(=O)C23CCC(C(=O)[O-])(CC2)CC3)C[N@@H+]1C1CC1	REAL300004593657	0	51	0.0	-74.33	367.40	8.58	-65.75
CC1CC(NC(=O)C23CCC(C(=O)[O-])(CC2)CC3)C[N@H+]1C1CC1	REAL300004593657	1	51	0.0	-74.73	364.42	8.46	-66.27
CC1CC(NC(=O)C2=CC=NC3=C(C(=O)[O-])C=NN32)C[N@@H+]1C1CC1	REAL300004593658	0	43	0.0	-70.06	345.62	6.99	-63.07
CC1CC(NC(=O)C2=CC=NC3=C(C(=O)[O-])C=NN32)C[N@H+]1C1CC1	REAL300004593658	1	43	0.0	-70.64	342.90	6.88	-63.76
CC1CC(NC(=O)C2=C(CC(=O)[O-])C3=CC=CC=C3N2)C[N@@H+]1C1CC1	REAL300004593659	0	48	0.0	-76.96	375.75	8.40	-68.56
CC1CC(NC(=O)C2=C(CC(=O)[O-])C3=CC=CC=C3N2)C[N@H+]1C1CC1	REAL300004593659	1	48	0.0	-79.98	373.18	8.28	-71.70
CC1CC(NC(=O)CC2CCCC3=CC=C(C(=O)[O-])C=C32)C[N@@H+]1C1CC1	REAL300004593660	0	54	0.0	-70.38	402.68	10.56	-59.82
CC1CC(NC(=O)CC2CCCC3=CC=C(C(=O)[O-])C=C32)C[N@H+]1C1CC1	REAL300004593660	1	54	0.0	-69.99	406.40	10.84	-59.15
CC1CC(NC(=O)C2=CC=C(C=CC(=O)[O-])O2)C[N@@H+]1C1CC1	REAL300004593661	0	42	0.0	-63.14	348.87	7.68	-55.46
CC1CC(NC(=O)C2=CC=C(C=CC(=O)[O-])O2)C[N@H+]1C1CC1	REAL300004593661	1	42	0.0	-62.08	340.59	7.15	-54.93
CC1CC(NC(=O)C2(C(=O)[O-])CC3(CCC3)C2)C[N@@H+]1C1CC1	REAL300004593662	0	48	0.0	-51.06	357.32	8.56	-42.50
CC1CC(NC(=O)C2(C(=O)[O-])CC3(CCC3)C2)C[N@H+]1C1CC1	REAL300004593662	1	48	0.0	-50.94	350.46	8.37	-42.57
CC1CC(NC(=O)C2=CC=C(OCC(=O)[O-])C=C2)C[N@@H+]1C1CC1	REAL300004593663	0	45	0.0	-72.11	354.76	7.95	-64.16
CC1CC(NC(=O)C2=CC=C(OCC(=O)[O-])C=C2)C[N@H+]1C1CC1	REAL300004593663	1	45	0.0	-72.16	355.55	8.18	-63.98
CC1CC(NC(=O)C2CC(C(=O)[O-])=NN2C2=CC=CC=C2)C[N@@H+]1C1CC1	REAL300004593664	0	50	0.0	-79.77	391.86	8.22	-71.55
CC1CC(NC(=O)C2CC(C(=O)[O-])=NN2C2=CC=CC=C2)C[N@H+]1C1CC1	REAL300004593664	1	50	0.0	-79.61	395.79	8.52	-71.09
CC1CC(NC(=O)C2=CC=C(CC(=O)[O-])C=C2)C[N@@H+]1C1CC1	REAL300004593665	0	44	0.0	-68.80	345.93	8.44	-60.36
CC1CC(NC(=O)C2=CC=C(CC(=O)[O-])C=C2)C[N@H+]1C1CC1	REAL300004593665	1	44	0.0	-68.96	346.72	8.67	-60.29
CC1CC(NC(=O)C2=CC=C(C=CC(=O)[O-])C=C2)C[N@@H+]1C1CC1	REAL300004593666	0	45	0.0	-73.96	355.83	8.95	-65.01
CC1CC(NC(=O)C2=CC=C(C=CC(=O)[O-])C=C2)C[N@H+]1C1CC1	REAL300004593666	1	45	0.0	-74.01	356.62	9.19	-64.82
CC1CC(NC(=O)C=CC2=CC(C(=O)[O-])=CO2)C[N@@H+]1C1CC1	REAL300004593667	0	42	0.0	-73.11	342.78	7.12	-65.99
CC1CC(NC(=O)C=CC2=CC(C(=O)[O-])=CO2)C[N@H+]1C1CC1	REAL300004593667	1	42	0.0	-72.18	346.73	7.36	-64.82
CC1CC(NC(=O)C2=CC=CC=C2CCC(=O)[O-])C[N@@H+]1C1CC1	REAL300004593668	0	47	0.0	-78.83	358.90	9.22	-69.61
CC1CC(NC(=O)C2=CC=CC=C2CCC(=O)[O-])C[N@H+]1C1CC1	REAL300004593668	1	47	0.0	-78.66	355.49	9.07	-69.59
CC1CC(NC(=O)COCC2=C(C(=O)[O-])N=CO2)C[N@@H+]1C1CC1	REAL300004593669	0	44	0.0	-80.00	361.12	3.75	-76.25
CC1CC(NC(=O)COCC2=C(C(=O)[O-])N=CO2)C[N@H+]1C1CC1	REAL300004593669	1	44	0.0	-81.30	353.86	3.35	-77.95
CC1CC(NC(=O)C=CC2=CC=C(C(=O)[O-])O2)C[N@@H+]1C1CC1	REAL300004593670	0	42	0.0	-66.98	344.32	7.49	-59.49
CC1CC(NC(=O)C=CC2=CC=C(C(=O)[O-])O2)C[N@H+]1C1CC1	REAL300004593670	1	42	0.0	-67.81	348.27	7.72	-60.09
CC1=CC=C(C(=O)NC2CC(C)[N@@H+](C3CC3)C2)C=C1C(=O)[O-]	REAL300004593671	0	44	0.0	-80.58	344.99	8.50	-72.08
CC1=CC=C(C(=O)NC2CC(C)[N@H+](C3CC3)C2)C=C1C(=O)[O-]	REAL300004593671	1	44	0.0	-80.75	343.46	8.46	-72.29
CC1=NC=C(C(=O)[O-])C=C1C(=O)NC1CC(C)[N@@H+](C2CC2)C1	REAL300004593672	0	43	0.0	-56.49	335.28	6.54	-49.95
CC1=NC=C(C(=O)[O-])C=C1C(=O)NC1CC(C)[N@H+](C2CC2)C1	REAL300004593672	1	43	0.0	-57.04	332.34	6.43	-50.61
CC1CC(NC(=O)CCCN2C=CC(C(=O)[O-])=N2)C[N@@H+]1C1CC1	REAL300004593673	0	47	0.0	-90.05	378.05	7.56	-82.49
CC1CC(NC(=O)CCCN2C=CC(C(=O)[O-])=N2)C[N@H+]1C1CC1	REAL300004593673	1	47	0.0	-89.54	370.61	7.15	-82.39
CC1CC(NC(=O)[C@H]2CC[C@@H](CCC(=O)[O-])O2)C[N@@H+]1C1CC1	REAL300004593674	0	48	0.0	-79.13	371.98	7.93	-71.20
CC1CC(NC(=O)[C@H]2CC[C@@H](CCC(=O)[O-])O2)C[N@H+]1C1CC1	REAL300004593674	1	48	0.0	-80.80	367.52	7.62	-73.18
CC1CC(NC(=O)CC[C@@H]2C[C@H](C(=O)[O-])CO2)C[N@@H+]1C1CC1	REAL300004593675	0	48	0.0	-72.94	363.79	6.39	-66.55
CC1CC(NC(=O)CC[C@@H]2C[C@H](C(=O)[O-])CO2)C[N@H+]1C1CC1	REAL300004593675	1	48	0.0	-69.93	369.30	6.74	-63.19
CC1CC(NC(=O)[C@@H]2C3C=CC(CC3)[C@@H]2C(=O)[O-])C[N@@H+]1C1CC1	REAL300004593676	0	49	0.0	-44.04	349.71	9.22	-34.82
CC1CC(NC(=O)[C@@H]2C3C=CC(CC3)[C@@H]2C(=O)[O-])C[N@H+]1C1CC1	REAL300004593676	1	49	0.0	-54.18	349.50	8.81	-45.37
CC1CC(NC(=O)CN2CCCC(C(=O)[O-])C2)C[N@@H+]1C1CC1	REAL300004593677	1	49	0.0	-70.05	364.12	5.75	-64.30
CC1CC(NC(=O)CN2CCCC(C(=O)[O-])C2)C[N@H+]1C1CC1	REAL300004593677	1	49	0.0	-73.69	356.19	5.33	-68.36
CC1CC(NC(=O)C2(C(=O)[O-])CC2C2=CC=CC=C2)C[N@@H+]1C1CC1	REAL300004593678	0	48	0.0	-47.52	365.89	9.67	-37.85
CC1CC(NC(=O)C2(C(=O)[O-])CC2C2=CC=CC=C2)C[N@H+]1C1CC1	REAL300004593678	1	48	0.0	-50.42	367.71	9.97	-40.45
CC1CC(NC(=O)C2=C(CC(=O)[O-])C3=CC=CC=C3N2)C[N@@H+]1C1CC1	REAL300004593679	0	48	0.0	-76.96	375.75	8.40	-68.56
CC1CC(NC(=O)C2=C(CC(=O)[O-])C3=CC=CC=C3N2)C[N@H+]1C1CC1	REAL300004593679	1	48	0.0	-79.98	373.18	8.28	-71.70
CC1CC(NC(=O)CN2C=C(C(=O)[O-])C3=CC=CC=C32)C[N@@H+]1C1CC1	REAL300004593680	0	48	0.0	-90.76	381.78	9.79	-80.97
CC1CC(NC(=O)CN2C=C(C(=O)[O-])C3=CC=CC=C32)C[N@H+]1C1CC1	REAL300004593680	1	48	0.0	-90.63	378.91	9.73	-80.90
CC1=CC=C(C(=O)[O-])C=C1C(=O)NC1CC(C)[N@@H+](C2CC2)C1	REAL300004593681	0	44	0.0	-56.97	339.80	8.35	-48.62
CC1=CC=C(C(=O)[O-])C=C1C(=O)NC1CC(C)[N@H+](C2CC2)C1	REAL300004593681	1	44	0.0	-57.56	336.84	8.24	-49.32
CC1=C(C(=O)[O-])C=NC=C1C(=O)NC1CC(C)[N@@H+](C2CC2)C1	REAL300004593682	0	43	0.0	-73.13	329.28	6.44	-66.69
CC1=C(C(=O)[O-])C=NC=C1C(=O)NC1CC(C)[N@H+](C2CC2)C1	REAL300004593682	1	43	0.0	-73.28	326.73	6.34	-66.94
CC1=CC(C(=O)[O-])=CC=C1C(=O)NC1CC(C)[N@@H+](C2CC2)C1	REAL300004593683	0	44	0.0	-73.15	339.57	8.34	-64.81
CC1=CC(C(=O)[O-])=CC=C1C(=O)NC1CC(C)[N@H+](C2CC2)C1	REAL300004593683	1	44	0.0	-72.76	340.21	8.54	-64.22
CC1CC(NC(=O)C2=CC=C(C(=O)[O-])C=C2Cl)C[N@@H+]1C1CC1	REAL300004593684	0	41	0.0	-72.21	336.27	8.18	-64.03
CC1CC(NC(=O)C2=CC=C(C(=O)[O-])C=C2Cl)C[N@H+]1C1CC1	REAL300004593684	1	41	0.0	-72.69	333.52	8.07	-64.62
CC1CC(NC(=O)C2CC3(CC(C(=O)[O-])C3)C2)C[N@@H+]1C1CC1	REAL300004593685	0	48	0.0	-72.94	364.35	8.55	-64.39
CC1CC(NC(=O)C2CC3(CC(C(=O)[O-])C3)C2)C[N@H+]1C1CC1	REAL300004593685	1	48	0.0	-72.04	365.92	8.84	-63.20
COC1=CC(C(=O)[O-])=NC(C(=O)NC2CC(C)[N@@H+](C3CC3)C2)=C1	REAL300004593686	0	44	0.0	-52.43	351.64	5.27	-47.16
COC1=CC(C(=O)[O-])=NC(C(=O)NC2CC(C)[N@H+](C3CC3)C2)=C1	REAL300004593686	1	44	0.0	-53.03	348.89	5.16	-47.87
CC1CC(NC(=O)C2=CC=C(CCC(=O)[O-])C=C2)C[N@@H+]1C1CC1	REAL300004593687	0	47	0.0	-71.29	367.33	9.24	-62.05
CC1CC(NC(=O)C2=CC=C(CCC(=O)[O-])C=C2)C[N@H+]1C1CC1	REAL300004593687	1	47	0.0	-71.37	368.12	9.47	-61.90
CC1CC(NC(=O)C2CC3(C2)C(C(=O)[O-])C3(F)F)C[N@@H+]1C1CC1	REAL300004593688	0	45	0.0	-70.21	363.41	8.60	-61.61
CC1CC(NC(=O)C2CC3(C2)C(C(=O)[O-])C3(F)F)C[N@H+]1C1CC1	REAL300004593688	1	45	0.0	-63.94	361.30	8.37	-55.57
CC1=C(C(=O)NC2CC(C)[N@@H+](C3CC3)C2)C=C(C(=O)[O-])S1	REAL300004593689	0	41	0.0	-58.77	334.22	7.54	-51.23
CC1=C(C(=O)NC2CC(C)[N@H+](C3CC3)C2)C=C(C(=O)[O-])S1	REAL300004593689	1	41	0.0	-59.42	330.30	7.41	-52.01
CC1CC(NC(=O)C2=CC3=C(SC(C(=O)[O-])=C3)S2)C[N@@H+]1C1CC1	REAL300004593690	0	41	0.0	-73.11	353.39	8.26	-64.85
CC1CC(NC(=O)C2=CC3=C(SC(C(=O)[O-])=C3)S2)C[N@H+]1C1CC1	REAL300004593690	1	41	0.0	-73.07	357.49	8.50	-64.57
COC1=CC(C(=O)[O-])=C(Cl)C(C(=O)NC2CC(C)[N@@H+](C3CC3)C2)=C1	REAL300004593691	0	45	0.0	-74.61	366.03	7.71	-66.90
COC1=CC(C(=O)[O-])=C(Cl)C(C(=O)NC2CC(C)[N@H+](C3CC3)C2)=C1	REAL300004593691	1	45	0.0	-74.86	362.36	7.57	-67.29
CC1=C(C(=O)[O-])C=CC(F)=C1C(=O)NC1CC(C)[N@@H+](C2CC2)C1	REAL300004593692	0	44	0.0	-61.79	347.34	7.97	-53.82
CC1=C(C(=O)[O-])C=CC(F)=C1C(=O)NC1CC(C)[N@H+](C2CC2)C1	REAL300004593692	1	44	0.0	-62.91	345.01	7.87	-55.04
CC1CC(NC(=O)C2=CC3=C(C(=O)[O-])C=CC=C3S2)C[N@@H+]1C1CC1	REAL300004593693	0	44	0.0	-80.84	358.92	8.96	-71.88
CC1CC(NC(=O)C2=CC3=C(C(=O)[O-])C=CC=C3S2)C[N@H+]1C1CC1	REAL300004593693	1	44	0.0	-79.19	362.85	9.20	-69.99
CC1CC(NC(=O)CCC2=CC=CN=C2C(=O)[O-])C[N@@H+]1C1CC1	REAL300004593694	0	46	0.0	-68.87	356.71	7.13	-61.74
CC1CC(NC(=O)CCC2=CC=CN=C2C(=O)[O-])C[N@H+]1C1CC1	REAL300004593694	1	46	0.0	-70.41	353.69	7.07	-63.34
CC1CC(NC(=O)/C=C/C2=CC=C(C(=O)[O-])C=C2)C[N@@H+]1C1CC1	REAL300004593695	0	45	0.0	-75.89	363.52	9.15	-66.74
CC1CC(NC(=O)/C=C/C2=CC=C(C(=O)[O-])C=C2)C[N@H+]1C1CC1	REAL300004593695	1	45	0.0	-75.95	361.94	9.15	-66.80
CC1CC(NC(=O)C2(C(=O)[O-])CC3(CCC3)C2)C[N@@H+]1C1CC1	REAL300004593696	0	48	0.0	-51.06	357.32	8.56	-42.50
CC1CC(NC(=O)C2(C(=O)[O-])CC3(CCC3)C2)C[N@H+]1C1CC1	REAL300004593696	1	48	0.0	-50.94	350.46	8.37	-42.57
CC1CC(NC(=O)C2=CC3=C(N2)C(C(=O)[O-])=CS3)C[N@@H+]1C1CC1	REAL300004593697	0	42	0.0	-60.01	348.92	6.67	-53.34
CC1CC(NC(=O)C2=CC3=C(N2)C(C(=O)[O-])=CS3)C[N@H+]1C1CC1	REAL300004593697	1	42	0.0	-60.64	346.21	6.59	-54.05
CC1CC(NC(=O)C2=CC3=C(C=C(C(=O)[O-])S3)N2)C[N@@H+]1C1CC1	REAL300004593698	0	42	0.0	-74.55	349.11	6.82	-67.73
CC1CC(NC(=O)C2=CC3=C(C=C(C(=O)[O-])S3)N2)C[N@H+]1C1CC1	REAL300004593698	1	42	0.0	-75.05	346.39	6.72	-68.33
CC1CC(NC(=O)C2=CC3=C(N2)C(C(=O)[O-])=CO3)C[N@@H+]1C1CC1	REAL300004593699	0	42	0.0	-64.63	340.09	5.83	-58.80
CC1CC(NC(=O)C2=CC3=C(N2)C(C(=O)[O-])=CO3)C[N@H+]1C1CC1	REAL300004593699	1	42	0.0	-64.05	344.20	6.07	-57.98
CC1=C(C(=O)[O-])C=CC=C1C(=O)NC1CC(C)[N@@H+](C2CC2)C1	REAL300004593700	0	44	0.0	-78.39	339.48	8.66	-69.73
CC1=C(C(=O)[O-])C=CC=C1C(=O)NC1CC(C)[N@H+](C2CC2)C1	REAL300004593700	1	44	0.0	-79.34	334.53	8.43	-70.91
CC1CC(NC(=O)C=CC2=CC=C(C(=O)[O-])N=C2)C[N@@H+]1C1CC1	REAL300004593701	0	44	0.0	-77.19	359.29	7.37	-69.82
CC1CC(NC(=O)C=CC2=CC=C(C(=O)[O-])N=C2)C[N@H+]1C1CC1	REAL300004593701	1	44	0.0	-77.19	355.56	7.39	-69.80
CC1CC(NC(=O)[C@@H]2[C@H]3CC[C@H](O3)[C@@H]2C(=O)[O-])C[N@@H+]1C1CC1	REAL300004593702	0	46	0.0	-62.05	341.21	6.01	-56.04
CC1CC(NC(=O)[C@@H]2[C@H]3CC[C@H](O3)[C@@H]2C(=O)[O-])C[N@H+]1C1CC1	REAL300004593702	1	46	0.0	-62.97	341.13	5.94	-57.03
CC1CC(NC(=O)C2=CC=CC3=C(C(=O)[O-])C=CC=C23)C[N@@H+]1C1CC1	REAL300004593703	0	47	0.0	-79.30	359.54	9.75	-69.55
CC1CC(NC(=O)C2=CC=CC3=C(C(=O)[O-])C=CC=C23)C[N@H+]1C1CC1	REAL300004593703	1	47	0.0	-81.39	356.83	9.64	-71.75
CC1=CC(C(=O)[O-])=CC=C1CC(=O)NC1CC(C)[N@@H+](C2CC2)C1	REAL300004593704	0	47	0.0	-84.18	365.53	8.87	-75.31
CC1=CC(C(=O)[O-])=CC=C1CC(=O)NC1CC(C)[N@H+](C2CC2)C1	REAL300004593704	1	47	0.0	-84.32	362.66	8.80	-75.52
CC1CC(NC(=O)CC2=CC(C(=O)[O-])=CS2)C[N@@H+]1C1CC1	REAL300004593705	0	41	0.0	-78.63	339.97	7.48	-71.15
CC1CC(NC(=O)CC2=CC(C(=O)[O-])=CS2)C[N@H+]1C1CC1	REAL300004593705	1	41	0.0	-79.46	337.10	7.43	-72.03
CC1CC(NC(=O)CC2=CC=C(C(=O)[O-])C(F)=C2)C[N@@H+]1C1CC1	REAL300004593706	0	44	0.0	-85.31	352.96	8.37	-76.94
CC1CC(NC(=O)CC2=CC=C(C(=O)[O-])C(F)=C2)C[N@H+]1C1CC1	REAL300004593706	1	44	0.0	-88.37	350.15	8.30	-80.07
CC1CC(NC(=O)C2=C3CCCCC3=C(C(=O)[O-])S2)C[N@@H+]1C1CC1	REAL300004593707	0	48	0.0	-65.63	372.60	9.22	-56.41
CC1CC(NC(=O)C2=C3CCCCC3=C(C(=O)[O-])S2)C[N@H+]1C1CC1	REAL300004593707	1	48	0.0	-64.32	370.04	9.11	-55.21
CC1CC(NC(=O)C23CCC(C(=O)[O-])(CC2)CC3)C[N@@H+]1C1CC1	REAL300004593708	0	51	0.0	-74.33	367.40	8.58	-65.75
CC1CC(NC(=O)C23CCC(C(=O)[O-])(CC2)CC3)C[N@H+]1C1CC1	REAL300004593708	1	51	0.0	-74.73	364.42	8.46	-66.27
COC1=CC=C(N2CCN(C(=O)C[N@@H+]3CCCC(C(=O)[O-])C3)CC2)C=C1F	REAL300004593785	0	53	0.0	-52.57	398.83	7.80	-44.77
COC1=CC=C(N2CCN(C(=O)C[N@H+]3CCCC(C(=O)[O-])C3)CC2)C=C1F	REAL300004593785	1	53	0.0	-49.73	391.33	7.34	-42.39
CC(NC(=O)C[N@@H+]1CCCC(C(=O)[O-])C1)C1=CC=CC(N2CCCC2)=C1	REAL300004593912	0	55	0.0	-48.90	411.40	8.75	-40.15
CC(NC(=O)C[N@H+]1CCCC(C(=O)[O-])C1)C1=CC=CC(N2CCCC2)=C1	REAL300004593912	1	55	0.0	-49.39	412.59	8.78	-40.61
CCC1CN(C)C2=CC=CC=C2CN1C(=O)C[N@@H+]1CCCC(C(=O)[O-])C1	REAL300004594033	0	55	0.0	-46.81	379.36	9.07	-37.74
CCC1CN(C)C2=CC=CC=C2CN1C(=O)C[N@H+]1CCCC(C(=O)[O-])C1	REAL300004594033	1	55	0.0	-47.41	392.37	9.79	-37.62
O=C([O-])C1CCC[N@H+](CC(=O)N2CCC(CC(F)(F)F)CC2)C1	REAL300004594200	0	46	0.0	-45.72	342.07	8.62	-37.10
O=C([O-])C1CCC[N@@H+](CC(=O)N2CCC(CC(F)(F)F)CC2)C1	REAL300004594200	1	46	0.0	-47.82	349.54	9.08	-38.74
CC1=NN(C)C=C1C1CCCN1C(=O)C[N@@H+]1CCCC(C(=O)[O-])C1	REAL300004594313	0	50	0.0	-52.99	375.46	8.91	-44.08
CC1=NN(C)C=C1C1CCCN1C(=O)C[N@H+]1CCCC(C(=O)[O-])C1	REAL300004594313	1	50	0.0	-53.34	381.32	8.93	-44.41
O=C([O-])C1CCC[N@H+](CC(=O)NCCC2=NC3=CC(Cl)=CC=C3S2)C1	REAL300004594426	0	45	0.0	-54.04	386.66	8.13	-45.91
O=C([O-])C1CCC[N@@H+](CC(=O)NCCC2=NC3=CC(Cl)=CC=C3S2)C1	REAL300004594426	1	45	0.0	-52.65	380.45	8.11	-44.54
CC1C[N@@H+](C2CC2)CC1NC(=O)C1=CC=CC(OCC(=O)[O-])=C1	REAL300004594543	0	45	0.0	-77.54	360.46	8.36	-69.18
CC1C[N@H+](C2CC2)CC1NC(=O)C1=CC=CC(OCC(=O)[O-])=C1	REAL300004594543	1	45	0.0	-77.32	356.43	8.65	-68.67
CC(SC1=CC=CC=C1C(=O)NC1C[N@@H+](C2CC2)CC1C)C(=O)[O-]	REAL300004594544	0	48	0.0	-73.60	382.18	9.78	-63.82
CC(SC1=CC=CC=C1C(=O)NC1C[N@H+](C2CC2)CC1C)C(=O)[O-]	REAL300004594544	1	48	0.0	-76.40	378.39	10.25	-66.15
CCOC1=CC(C(=O)NC2C[N@@H+](C3CC3)CC2C)=CC=C1OCC(=O)[O-]	REAL300004594545	0	52	0.0	-76.34	410.59	8.89	-67.45
CCOC1=CC(C(=O)NC2C[N@H+](C3CC3)CC2C)=CC=C1OCC(=O)[O-]	REAL300004594545	1	52	0.0	-77.17	411.45	9.04	-68.13
CC1C[N@@H+](C2CC2)CC1NC(=O)CCC1=CC=C(C(=O)[O-])C=C1	REAL300004594546	0	47	0.0	-75.76	375.41	9.53	-66.23
CC1C[N@H+](C2CC2)CC1NC(=O)CCC1=CC=C(C(=O)[O-])C=C1	REAL300004594546	1	47	0.0	-74.99	374.54	9.43	-65.56
CC1C[N@@H+](C2CC2)CC1NC(=O)C=CC1=CC=C(C(=O)[O-])C=C1	REAL300004594547	0	45	0.0	-75.25	359.91	9.58	-65.67
CC1C[N@H+](C2CC2)CC1NC(=O)C=CC1=CC=C(C(=O)[O-])C=C1	REAL300004594547	1	45	0.0	-75.31	359.88	9.57	-65.74
CC1C[N@@H+](C2CC2)CC1NC(=O)CNS(=O)(=O)C1=CC=C(C(=O)[O-])C=C1	REAL300004594548	0	49	0.0	-74.03	403.86	4.79	-69.24
CC1C[N@H+](C2CC2)CC1NC(=O)CNS(=O)(=O)C1=CC=C(C(=O)[O-])C=C1	REAL300004594548	1	49	0.0	-72.90	407.25	4.32	-68.58
CC1C[N@@H+](C2CC2)CC1NC(=O)C1=CC(C(=O)[O-])=CC([N+](=O)[O-])=C1	REAL300004594549	0	43	0.0	-72.08	357.53	8.72	-63.36
CC1C[N@H+](C2CC2)CC1NC(=O)C1=CC(C(=O)[O-])=CC([N+](=O)[O-])=C1	REAL300004594549	1	43	0.0	-70.76	356.69	8.59	-62.17
CC1C[N@@H+](C2CC2)CC1NC(=O)C1=CC(C(=O)[O-])=CC([N+](=O)[O-])=C1	REAL300004594550	0	43	0.0	-72.08	357.53	8.72	-63.36
CC1C[N@H+](C2CC2)CC1NC(=O)C1=CC(C(=O)[O-])=CC([N+](=O)[O-])=C1	REAL300004594550	1	43	0.0	-70.76	356.69	8.59	-62.17
CC1=C(C(=O)[O-])C=NN1C1=CC=C(C(=O)NC2C[N@H+](C3CC3)CC2C)C=C1	REAL300004594551	0	51	0.0	-77.49	400.46	10.01	-67.48
CC1=C(C(=O)[O-])C=NN1C1=CC=C(C(=O)NC2C[N@@H+](C3CC3)CC2C)C=C1	REAL300004594551	1	51	0.0	-76.24	400.24	9.99	-66.25
CC1C[N@@H+](C2CC2)CC1NC(=O)C1=CC(C(=O)[O-])=NN1C1=CC=CC=C1	REAL300004594552	0	48	0.0	-72.90	383.13	9.54	-63.36
CC1C[N@H+](C2CC2)CC1NC(=O)C1=CC(C(=O)[O-])=NN1C1=CC=CC=C1	REAL300004594552	1	48	0.0	-70.90	383.59	9.38	-61.52
CC1C[N@@H+](C2CC2)CC1NC(=O)CCC1=CC=CC=C1C(=O)[O-]	REAL300004594553	0	47	0.0	-66.69	362.28	9.63	-57.06
CC1C[N@H+](C2CC2)CC1NC(=O)CCC1=CC=CC=C1C(=O)[O-]	REAL300004594553	1	47	0.0	-60.77	365.60	9.16	-51.61
CC1=CC(C(=O)NC2C[N@H+](C3CC3)CC2C)=CC(C)=C1OCC(=O)[O-]	REAL300004594554	0	51	0.0	-74.20	402.15	9.82	-64.38
CC1=CC(C(=O)NC2C[N@@H+](C3CC3)CC2C)=CC(C)=C1OCC(=O)[O-]	REAL300004594554	1	51	0.0	-73.53	400.14	10.07	-63.46
CC1C[N@@H+](C2CC2)CC1NC(=O)CC1=CC=CC(C(=O)[O-])=C1	REAL300004594555	0	44	0.0	-75.01	349.81	9.07	-65.94
CC1C[N@H+](C2CC2)CC1NC(=O)CC1=CC=CC(C(=O)[O-])=C1	REAL300004594555	1	44	0.0	-81.61	354.09	8.73	-72.88
CC1C[N@@H+](C2CC2)CC1NC(=O)C1=CC=C(C(=O)[O-])C=C1F	REAL300004594556	0	41	0.0	-70.48	329.88	8.53	-61.95
CC1C[N@H+](C2CC2)CC1NC(=O)C1=CC=C(C(=O)[O-])C=C1F	REAL300004594556	1	41	0.0	-71.15	329.88	8.45	-62.70
CC1C[N@@H+](C2CC2)CC1NC(=O)CC1=CC=C(C(=O)[O-])C=C1	REAL300004594557	0	44	0.0	-80.06	349.79	9.09	-70.97
CC1C[N@H+](C2CC2)CC1NC(=O)CC1=CC=C(C(=O)[O-])C=C1	REAL300004594557	1	44	0.0	-79.79	353.13	8.61	-71.18
CC1=NC(C(=O)NC2C[N@H+](C3CC3)CC2C)=CC=C1C(=O)[O-]	REAL300004594558	0	43	0.0	-61.75	339.05	7.23	-54.52
CC1=NC(C(=O)NC2C[N@@H+](C3CC3)CC2C)=CC=C1C(=O)[O-]	REAL300004594558	1	43	0.0	-61.64	342.57	6.87	-54.77
CC1C[N@@H+](C2CC2)CC1NC(=O)C1=CC(Br)=CC(C(=O)[O-])=C1	REAL300004594559	0	41	0.0	-73.08	350.65	8.67	-64.41
CC1C[N@H+](C2CC2)CC1NC(=O)C1=CC(Br)=CC(C(=O)[O-])=C1	REAL300004594559	1	41	0.0	-71.72	349.82	8.54	-63.18
CC1C[N@@H+](C2CC2)CC1NC(=O)C1=CC=CC(CC(=O)[O-])=C1	REAL300004594560	0	44	0.0	-74.49	351.56	8.85	-65.64
CC1C[N@H+](C2CC2)CC1NC(=O)C1=CC=CC(CC(=O)[O-])=C1	REAL300004594560	1	44	0.0	-72.54	351.60	8.82	-63.72
CC1C[N@@H+](C2CC2)CC1NC(=O)C1=CC=CC=C1C1=CC=CC=C1C(=O)[O-]	REAL300004594561	0	51	0.0	-69.14	391.27	11.80	-57.34
CC1C[N@H+](C2CC2)CC1NC(=O)C1=CC=CC=C1C1=CC=CC=C1C(=O)[O-]	REAL300004594561	1	51	0.0	-59.08	391.43	11.75	-47.33
CC1=COC(CC(=O)[O-])=C1C(=O)NC1C[N@H+](C2CC2)CC1C	REAL300004594562	0	44	0.0	-58.32	358.67	7.61	-50.71
CC1=COC(CC(=O)[O-])=C1C(=O)NC1C[N@@H+](C2CC2)CC1C	REAL300004594562	1	44	0.0	-43.79	354.39	7.83	-35.96
CC1C[N@@H+](C2CC2)CC1NC(=O)CC1CCC(C(=O)[O-])CC1	REAL300004594563	0	50	0.0	-76.32	374.15	8.98	-67.34
CC1C[N@H+](C2CC2)CC1NC(=O)CC1CCC(C(=O)[O-])CC1	REAL300004594563	1	50	0.0	-74.23	373.28	8.87	-65.36
CC1C[N@@H+](C2CC2)CC1NC(=O)C12CCC(C(=O)[O-])(CC1)C2	REAL300004594564	0	48	0.0	-78.06	363.65	8.48	-69.58
CC1C[N@H+](C2CC2)CC1NC(=O)C12CCC(C(=O)[O-])(CC1)C2	REAL300004594564	1	48	0.0	-78.14	359.32	8.84	-69.30
CC1C[N@@H+](C2CC2)CC1NC(=O)C12CCC(C(=O)[O-])(CC1)CC2	REAL300004594565	0	51	0.0	-73.43	373.10	8.96	-64.47
CC1C[N@H+](C2CC2)CC1NC(=O)C12CCC(C(=O)[O-])(CC1)CC2	REAL300004594565	1	51	0.0	-73.49	369.03	9.35	-64.14
CC1C[N@@H+](C2CC2)CC1NC(=O)C1=CC=NC2=C(C(=O)[O-])C=NN21	REAL300004594566	0	43	0.0	-73.96	347.22	7.76	-66.20
CC1C[N@H+](C2CC2)CC1NC(=O)C1=CC=NC2=C(C(=O)[O-])C=NN21	REAL300004594566	1	43	0.0	-71.34	347.23	7.68	-63.66
CC1C[N@@H+](C2CC2)CC1NC(=O)C1=C(CC(=O)[O-])C2=CC=CC=C2N1	REAL300004594567	0	48	0.0	-73.28	377.51	9.15	-64.13
CC1C[N@H+](C2CC2)CC1NC(=O)C1=C(CC(=O)[O-])C2=CC=CC=C2N1	REAL300004594567	1	48	0.0	-73.62	377.51	9.08	-64.54
CC1C[N@@H+](C2CC2)CC1NC(=O)CC1CCCC2=CC=C(C(=O)[O-])C=C21	REAL300004594568	0	54	0.0	-70.76	404.29	11.29	-59.47
CC1C[N@H+](C2CC2)CC1NC(=O)CC1CCCC2=CC=C(C(=O)[O-])C=C21	REAL300004594568	1	54	0.0	-65.86	404.32	11.27	-54.59
CC1C[N@@H+](C2CC2)CC1NC(=O)C1=CC=C(C=CC(=O)[O-])O1	REAL300004594569	0	42	0.0	-63.91	344.91	8.04	-55.87
CC1C[N@H+](C2CC2)CC1NC(=O)C1=CC=C(C=CC(=O)[O-])O1	REAL300004594569	1	42	0.0	-63.44	348.45	7.67	-55.77
CC1C[N@@H+](C2CC2)CC1NC(=O)C1(C(=O)[O-])CC2(CCC2)C1	REAL300004594570	0	48	0.0	-53.35	360.76	8.77	-44.58
CC1C[N@H+](C2CC2)CC1NC(=O)C1(C(=O)[O-])CC2(CCC2)C1	REAL300004594570	1	48	0.0	-54.79	359.19	9.07	-45.72
CC1C[N@@H+](C2CC2)CC1NC(=O)C1=CC=C(OCC(=O)[O-])C=C1	REAL300004594571	0	45	0.0	-71.03	356.51	8.74	-62.29
CC1C[N@H+](C2CC2)CC1NC(=O)C1=CC=C(OCC(=O)[O-])C=C1	REAL300004594571	1	45	0.0	-69.99	356.27	8.72	-61.27
CC1C[N@@H+](C2CC2)CC1NC(=O)C1CC(C(=O)[O-])=NN1C1=CC=CC=C1	REAL300004594572	0	50	0.0	-74.91	397.21	8.65	-66.26
CC1C[N@H+](C2CC2)CC1NC(=O)C1CC(C(=O)[O-])=NN1C1=CC=CC=C1	REAL300004594572	1	50	0.0	-73.69	397.22	8.60	-65.09
CC1C[N@@H+](C2CC2)CC1NC(=O)C1=CC=C(CC(=O)[O-])C=C1	REAL300004594573	0	44	0.0	-67.16	347.69	9.22	-57.94
CC1C[N@H+](C2CC2)CC1NC(=O)C1=CC=C(CC(=O)[O-])C=C1	REAL300004594573	1	44	0.0	-67.13	351.47	8.85	-58.28
CC1C[N@@H+](C2CC2)CC1NC(=O)C1=CC=C(C=CC(=O)[O-])C=C1	REAL300004594574	0	45	0.0	-73.07	357.58	9.73	-63.34
CC1C[N@H+](C2CC2)CC1NC(=O)C1=CC=C(C=CC(=O)[O-])C=C1	REAL300004594574	1	45	0.0	-72.03	357.35	9.72	-62.31
CC1C[N@@H+](C2CC2)CC1NC(=O)C=CC1=CC(C(=O)[O-])=CO1	REAL300004594575	0	42	0.0	-71.12	344.46	7.83	-63.29
CC1C[N@H+](C2CC2)CC1NC(=O)C=CC1=CC(C(=O)[O-])=CO1	REAL300004594575	1	42	0.0	-71.48	348.48	7.50	-63.98
CC1C[N@@H+](C2CC2)CC1NC(=O)C1=CC=CC=C1CCC(=O)[O-]	REAL300004594576	0	47	0.0	-74.21	364.83	9.64	-64.57
CC1C[N@H+](C2CC2)CC1NC(=O)C1=CC=CC=C1CCC(=O)[O-]	REAL300004594576	1	47	0.0	-73.75	360.41	9.92	-63.83
CC1C[N@@H+](C2CC2)CC1NC(=O)COCC1=C(C(=O)[O-])N=CO1	REAL300004594577	0	44	0.0	-80.86	358.71	4.05	-76.81
CC1C[N@H+](C2CC2)CC1NC(=O)COCC1=C(C(=O)[O-])N=CO1	REAL300004594577	1	44	0.0	-78.37	361.30	3.64	-74.73
CC1C[N@@H+](C2CC2)CC1NC(=O)C=CC1=CC=C(C(=O)[O-])O1	REAL300004594578	0	42	0.0	-66.40	346.00	8.20	-58.20
CC1C[N@H+](C2CC2)CC1NC(=O)C=CC1=CC=C(C(=O)[O-])O1	REAL300004594578	1	42	0.0	-66.83	350.01	7.87	-58.96
CC1=CC=C(C(=O)NC2C[N@H+](C3CC3)CC2C)C=C1C(=O)[O-]	REAL300004594579	0	44	0.0	-81.15	349.45	8.71	-72.44
CC1=CC=C(C(=O)NC2C[N@@H+](C3CC3)CC2C)C=C1C(=O)[O-]	REAL300004594579	1	44	0.0	-80.97	345.40	9.00	-71.97
CC1=NC=C(C(=O)[O-])C=C1C(=O)NC1C[N@H+](C2CC2)CC1C	REAL300004594580	0	43	0.0	-58.97	336.82	7.31	-51.66
CC1=NC=C(C(=O)[O-])C=C1C(=O)NC1C[N@@H+](C2CC2)CC1C	REAL300004594580	1	43	0.0	-57.43	340.96	6.94	-50.49
CC1C[N@@H+](C2CC2)CC1NC(=O)CCCN1C=CC(C(=O)[O-])=N1	REAL300004594581	0	47	0.0	-87.83	374.81	7.94	-79.89
CC1C[N@H+](C2CC2)CC1NC(=O)CCCN1C=CC(C(=O)[O-])=N1	REAL300004594581	1	47	0.0	-85.60	378.16	7.48	-78.12
CC1C[N@@H+](C2CC2)CC1NC(=O)[C@H]1CC[C@@H](CCC(=O)[O-])O1	REAL300004594582	0	48	0.0	-76.93	373.40	7.97	-68.96
CC1C[N@H+](C2CC2)CC1NC(=O)[C@H]1CC[C@@H](CCC(=O)[O-])O1	REAL300004594582	1	48	0.0	-83.09	366.34	8.31	-74.78
CC1C[N@@H+](C2CC2)CC1NC(=O)CC[C@@H]1C[C@H](C(=O)[O-])CO1	REAL300004594583	0	48	0.0	-68.12	367.25	7.19	-60.93
CC1C[N@H+](C2CC2)CC1NC(=O)CC[C@@H]1C[C@H](C(=O)[O-])CO1	REAL300004594583	1	48	0.0	-72.82	370.62	6.79	-66.03
CC1C[N@@H+](C2CC2)CC1NC(=O)[C@@H]1C2C=CC(CC2)[C@@H]1C(=O)[O-]	REAL300004594584	0	49	0.0	-47.65	356.72	9.56	-38.09
CC1C[N@H+](C2CC2)CC1NC(=O)[C@@H]1C2C=CC(CC2)[C@@H]1C(=O)[O-]	REAL300004594584	1	49	0.0	-66.12	349.52	9.59	-56.53
CC1C[N@@H+](C2CC2)CC1NC(=O)CN1CCCC(C(=O)[O-])C1	REAL300004594585	1	49	0.0	-66.73	364.45	6.47	-60.26
CC1C[N@H+](C2CC2)CC1NC(=O)CN1CCCC(C(=O)[O-])C1	REAL300004594585	1	49	0.0	-68.12	364.50	6.48	-61.64
CC1C[N@@H+](C2CC2)CC1NC(=O)C1(C(=O)[O-])CC1C1=CC=CC=C1	REAL300004594586	0	48	0.0	-47.18	365.30	10.27	-36.91
CC1C[N@H+](C2CC2)CC1NC(=O)C1(C(=O)[O-])CC1C1=CC=CC=C1	REAL300004594586	1	48	0.0	-47.49	375.18	10.31	-37.18
CC1C[N@@H+](C2CC2)CC1NC(=O)C1=C(CC(=O)[O-])C2=CC=CC=C2N1	REAL300004594587	0	48	0.0	-73.28	377.51	9.15	-64.13
CC1C[N@H+](C2CC2)CC1NC(=O)C1=C(CC(=O)[O-])C2=CC=CC=C2N1	REAL300004594587	1	48	0.0	-73.62	377.51	9.08	-64.54
CC1C[N@@H+](C2CC2)CC1NC(=O)CN1C=C(C(=O)[O-])C2=CC=CC=C21	REAL300004594588	0	48	0.0	-88.36	387.40	10.20	-78.16
CC1C[N@H+](C2CC2)CC1NC(=O)CN1C=C(C(=O)[O-])C2=CC=CC=C21	REAL300004594588	1	48	0.0	-86.31	386.50	10.06	-76.25
CC1=CC=C(C(=O)[O-])C=C1C(=O)NC1C[N@H+](C2CC2)CC1C	REAL300004594589	0	44	0.0	-60.89	341.41	9.13	-51.76
CC1=CC=C(C(=O)[O-])C=C1C(=O)NC1C[N@@H+](C2CC2)CC1C	REAL300004594589	1	44	0.0	-61.43	345.37	8.63	-52.80
CC1=C(C(=O)[O-])C=NC=C1C(=O)NC1C[N@H+](C2CC2)CC1C	REAL300004594590	0	43	0.0	-70.05	331.00	7.22	-62.83
CC1=C(C(=O)[O-])C=NC=C1C(=O)NC1C[N@@H+](C2CC2)CC1C	REAL300004594590	1	43	0.0	-70.04	331.01	7.13	-62.91
CC1=CC(C(=O)[O-])=CC=C1C(=O)NC1C[N@H+](C2CC2)CC1C	REAL300004594591	0	44	0.0	-72.54	341.75	9.18	-63.36
CC1=CC(C(=O)[O-])=CC=C1C(=O)NC1C[N@@H+](C2CC2)CC1C	REAL300004594591	1	44	0.0	-71.07	341.40	9.05	-62.02
CC1C[N@@H+](C2CC2)CC1NC(=O)C1=CC=C(C(=O)[O-])C=C1Cl	REAL300004594592	0	41	0.0	-69.38	337.84	8.96	-60.42
CC1C[N@H+](C2CC2)CC1NC(=O)C1=CC=C(C(=O)[O-])C=C1Cl	REAL300004594592	1	41	0.0	-69.81	337.84	8.87	-60.94
CC1C[N@@H+](C2CC2)CC1NC(=O)C1CC2(CC(C(=O)[O-])C2)C1	REAL300004594593	0	48	0.0	-72.54	370.59	8.93	-63.61
CC1C[N@H+](C2CC2)CC1NC(=O)C1CC2(CC(C(=O)[O-])C2)C1	REAL300004594593	1	48	0.0	-73.53	366.78	9.16	-64.37
COC1=CC(C(=O)[O-])=NC(C(=O)NC2C[N@@H+](C3CC3)CC2C)=C1	REAL300004594594	0	44	0.0	-54.71	357.35	5.67	-49.04
COC1=CC(C(=O)[O-])=NC(C(=O)NC2C[N@H+](C3CC3)CC2C)=C1	REAL300004594594	1	44	0.0	-57.66	353.20	6.03	-51.63
CC1C[N@@H+](C2CC2)CC1NC(=O)C1=CC=C(CCC(=O)[O-])C=C1	REAL300004594595	0	47	0.0	-70.17	369.09	10.03	-60.14
CC1C[N@H+](C2CC2)CC1NC(=O)C1=CC=C(CCC(=O)[O-])C=C1	REAL300004594595	1	47	0.0	-69.41	368.84	10.01	-59.40
CC1C[N@@H+](C2CC2)CC1NC(=O)C1CC2(C1)C(C(=O)[O-])C2(F)F	REAL300004594596	0	45	0.0	-58.89	359.38	8.86	-50.03
CC1C[N@H+](C2CC2)CC1NC(=O)C1CC2(C1)C(C(=O)[O-])C2(F)F	REAL300004594596	1	45	0.0	-69.96	361.48	8.99	-60.97
CC1=C(C(=O)NC2C[N@H+](C3CC3)CC2C)C=C(C(=O)[O-])S1	REAL300004594597	0	41	0.0	-61.30	334.62	8.29	-53.01
CC1=C(C(=O)NC2C[N@@H+](C3CC3)CC2C)C=C(C(=O)[O-])S1	REAL300004594597	1	41	0.0	-60.81	338.17	7.91	-52.90
CC1C[N@@H+](C2CC2)CC1NC(=O)C1=CC2=C(SC(C(=O)[O-])=C2)S1	REAL300004594598	0	41	0.0	-72.82	359.26	8.67	-64.15
CC1C[N@H+](C2CC2)CC1NC(=O)C1=CC2=C(SC(C(=O)[O-])=C2)S1	REAL300004594598	1	41	0.0	-72.65	358.71	8.65	-64.00
COC1=CC(C(=O)[O-])=C(Cl)C(C(=O)NC2C[N@@H+](C3CC3)CC2C)=C1	REAL300004594599	0	45	0.0	-71.90	367.02	7.71	-64.19
COC1=CC(C(=O)[O-])=C(Cl)C(C(=O)NC2C[N@H+](C3CC3)CC2C)=C1	REAL300004594599	1	45	0.0	-72.39	366.91	7.73	-64.66
CC1=C(C(=O)[O-])C=CC(F)=C1C(=O)NC1C[N@H+](C2CC2)CC1C	REAL300004594600	0	44	0.0	-62.29	357.36	8.49	-53.80
CC1=C(C(=O)[O-])C=CC(F)=C1C(=O)NC1C[N@@H+](C2CC2)CC1C	REAL300004594600	1	44	0.0	-62.84	353.36	8.35	-54.49
CC1C[N@@H+](C2CC2)CC1NC(=O)C1=CC2=C(C(=O)[O-])C=CC=C2S1	REAL300004594601	0	44	0.0	-76.72	360.52	9.74	-66.98
CC1C[N@H+](C2CC2)CC1NC(=O)C1=CC2=C(C(=O)[O-])C=CC=C2S1	REAL300004594601	1	44	0.0	-77.91	364.07	9.35	-68.56
CC1C[N@@H+](C2CC2)CC1NC(=O)CCC1=CC=CN=C1C(=O)[O-]	REAL300004594602	0	46	0.0	-72.21	358.69	7.86	-64.35
CC1C[N@H+](C2CC2)CC1NC(=O)CCC1=CC=CN=C1C(=O)[O-]	REAL300004594602	1	46	0.0	-66.11	362.03	7.40	-58.71
CC1C[N@@H+](C2CC2)CC1NC(=O)/C=C/C1=CC=C(C(=O)[O-])C=C1	REAL300004594603	0	45	0.0	-74.71	359.88	9.63	-65.08
CC1C[N@H+](C2CC2)CC1NC(=O)/C=C/C1=CC=C(C(=O)[O-])C=C1	REAL300004594603	1	45	0.0	-75.70	363.44	9.26	-66.44
CC1C[N@@H+](C2CC2)CC1NC(=O)C1(C(=O)[O-])CC2(CCC2)C1	REAL300004594604	0	48	0.0	-53.35	360.76	8.77	-44.58
CC1C[N@H+](C2CC2)CC1NC(=O)C1(C(=O)[O-])CC2(CCC2)C1	REAL300004594604	1	48	0.0	-54.79	359.19	9.07	-45.72
CC1C[N@@H+](C2CC2)CC1NC(=O)C1=CC2=C(N1)C(C(=O)[O-])=CS2	REAL300004594605	0	42	0.0	-62.61	350.52	7.46	-55.15
CC1C[N@H+](C2CC2)CC1NC(=O)C1=CC2=C(N1)C(C(=O)[O-])=CS2	REAL300004594605	1	42	0.0	-62.09	354.07	7.09	-55.00
CC1C[N@@H+](C2CC2)CC1NC(=O)C1=CC2=C(C=C(C(=O)[O-])S2)N1	REAL300004594606	0	42	0.0	-72.91	350.71	7.60	-65.31
CC1C[N@H+](C2CC2)CC1NC(=O)C1=CC2=C(C=C(C(=O)[O-])S2)N1	REAL300004594606	1	42	0.0	-73.71	354.25	7.23	-66.48
CC1C[N@@H+](C2CC2)CC1NC(=O)C1=CC2=C(N1)C(C(=O)[O-])=CO2	REAL300004594607	0	42	0.0	-64.11	341.88	6.60	-57.51
CC1C[N@H+](C2CC2)CC1NC(=O)C1=CC2=C(N1)C(C(=O)[O-])=CO2	REAL300004594607	1	42	0.0	-63.92	345.42	6.23	-57.69
CC1=C(C(=O)[O-])C=CC=C1C(=O)NC1C[N@H+](C2CC2)CC1C	REAL300004594608	0	44	0.0	-76.88	335.42	8.97	-67.91
CC1=C(C(=O)[O-])C=CC=C1C(=O)NC1C[N@@H+](C2CC2)CC1C	REAL300004594608	1	44	0.0	-78.04	339.06	8.63	-69.41
CC1C[N@@H+](C2CC2)CC1NC(=O)C=CC1=CC=C(C(=O)[O-])N=C1	REAL300004594609	0	44	0.0	-76.06	355.49	7.81	-68.25
CC1C[N@H+](C2CC2)CC1NC(=O)C=CC1=CC=C(C(=O)[O-])N=C1	REAL300004594609	1	44	0.0	-76.05	355.49	7.83	-68.22
CC1C[N@@H+](C2CC2)CC1NC(=O)[C@@H]1[C@H]2CC[C@H](O2)[C@@H]1C(=O)[O-]	REAL300004594610	0	46	0.0	-52.17	345.42	6.86	-45.31
CC1C[N@H+](C2CC2)CC1NC(=O)[C@@H]1[C@H]2CC[C@H](O2)[C@@H]1C(=O)[O-]	REAL300004594610	1	46	0.0	-53.22	344.84	7.12	-46.10
CC1C[N@@H+](C2CC2)CC1NC(=O)C1=CC=CC2=C(C(=O)[O-])C=CC=C12	REAL300004594611	0	47	0.0	-77.77	361.37	10.52	-67.25
CC1C[N@H+](C2CC2)CC1NC(=O)C1=CC=CC2=C(C(=O)[O-])C=CC=C12	REAL300004594611	1	47	0.0	-78.80	361.37	10.46	-68.34
CC1=CC(C(=O)[O-])=CC=C1CC(=O)NC1C[N@H+](C2CC2)CC1C	REAL300004594612	0	47	0.0	-82.36	367.14	9.64	-72.72
CC1=CC(C(=O)[O-])=CC=C1CC(=O)NC1C[N@@H+](C2CC2)CC1C	REAL300004594612	1	47	0.0	-81.32	370.26	9.13	-72.19
CC1C[N@@H+](C2CC2)CC1NC(=O)CC1=CC(C(=O)[O-])=CS1	REAL300004594613	0	41	0.0	-75.08	341.35	8.22	-66.86
CC1C[N@H+](C2CC2)CC1NC(=O)CC1=CC(C(=O)[O-])=CS1	REAL300004594613	1	41	0.0	-77.63	344.69	7.75	-69.88
CC1C[N@@H+](C2CC2)CC1NC(=O)CC1=CC=C(C(=O)[O-])C(F)=C1	REAL300004594614	0	44	0.0	-85.05	358.56	8.75	-76.30
CC1C[N@H+](C2CC2)CC1NC(=O)CC1=CC=C(C(=O)[O-])C(F)=C1	REAL300004594614	1	44	0.0	-82.49	357.68	8.64	-73.85
CC1C[N@@H+](C2CC2)CC1NC(=O)C1=C2CCCCC2=C(C(=O)[O-])S1	REAL300004594615	0	48	0.0	-65.45	374.37	9.99	-55.46
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CN(CC1(O)CC[N@@H+](CC2=CC=CC=C2)C1)C(=O)C1=CC=CC(OCC(=O)[O-])=C1	REAL300004597546	1	55	0.0	-75.24	420.81	9.13	-66.11
CN(CC1(O)CC[N@H+](CC2=CC=CC=C2)C1)C(=O)C1=CC=CC(C(=O)[O-])=C1	REAL300004597547	0	51	0.0	-76.74	389.91	8.76	-67.98
CN(CC1(O)CC[N@@H+](CC2=CC=CC=C2)C1)C(=O)C1=CC=CC(C(=O)[O-])=C1	REAL300004597547	1	51	0.0	-78.02	389.74	8.85	-69.17
CN(CC1(O)CC[N@H+](CC2=CC=CC=C2)C1)C(=O)C1=CC=C(C(=O)[O-])S1	REAL300004597548	0	48	0.0	-70.58	383.75	7.77	-62.81
CN(CC1(O)CC[N@@H+](CC2=CC=CC=C2)C1)C(=O)C1=CC=C(C(=O)[O-])S1	REAL300004597548	1	48	0.0	-70.96	384.19	7.84	-63.12
CN(CC1(O)CC[N@H+](CC2=CC=CC=C2)C1)C(=O)C1=CC=CC(C(=O)[O-])=N1	REAL300004597549	0	50	0.0	-63.90	389.77	7.96	-55.94
CN(CC1(O)CC[N@@H+](CC2=CC=CC=C2)C1)C(=O)C1=CC=CC(C(=O)[O-])=N1	REAL300004597549	1	50	0.0	-66.13	393.34	8.72	-57.41
CN(CC1(O)CC[N@H+](CC2=CC=CC=C2)C1)C(=O)CCC1=CC=C(C(=O)[O-])C=C1	REAL300004597550	0	57	0.0	-76.43	440.15	10.61	-65.82
CN(CC1(O)CC[N@@H+](CC2=CC=CC=C2)C1)C(=O)CCC1=CC=C(C(=O)[O-])C=C1	REAL300004597550	1	57	0.0	-76.66	441.08	10.74	-65.92
CN(CC1(O)CC[N@H+](CC2=CC=CC=C2)C1)C(=O)C1=CC=NC(C(=O)[O-])=C1	REAL300004597551	0	50	0.0	-80.27	386.14	6.99	-73.28
CN(CC1(O)CC[N@@H+](CC2=CC=CC=C2)C1)C(=O)C1=CC=NC(C(=O)[O-])=C1	REAL300004597551	1	50	0.0	-87.31	386.72	7.67	-79.64
CN(CC1(O)CC[N@H+](CC2=CC=CC=C2)C1)C(=O)C=CC1=CC=C(C(=O)[O-])C=C1	REAL300004597552	0	55	0.0	-80.95	429.35	10.69	-70.26
CN(CC1(O)CC[N@@H+](CC2=CC=CC=C2)C1)C(=O)C=CC1=CC=C(C(=O)[O-])C=C1	REAL300004597552	1	55	0.0	-76.03	428.00	10.38	-65.65
CN(CC1(O)CC[N@H+](CC2=CC=CC=C2)C1)C(=O)C1=CC=C(C(=O)[O-])O1	REAL300004597553	0	48	0.0	-64.69	378.09	7.56	-57.13
CN(CC1(O)CC[N@@H+](CC2=CC=CC=C2)C1)C(=O)C1=CC=C(C(=O)[O-])O1	REAL300004597553	1	48	0.0	-64.91	379.27	7.69	-57.22
CN(CC1(O)CC[N@H+](CC2=CC=CC=C2)C1)C(=O)CCC1=CC=CC=C1C(=O)[O-]	REAL300004597554	0	57	0.0	-75.39	431.58	10.39	-65.00
CN(CC1(O)CC[N@@H+](CC2=CC=CC=C2)C1)C(=O)CCC1=CC=CC=C1C(=O)[O-]	REAL300004597554	1	57	0.0	-69.50	433.96	11.06	-58.44
CN(CC1(O)CC[N@H+](CC2=CC=CC=C2)C1)C(=O)CC1=CC=CC(C(=O)[O-])=C1	REAL300004597555	0	54	0.0	-87.26	419.11	9.85	-77.41
CN(CC1(O)CC[N@@H+](CC2=CC=CC=C2)C1)C(=O)CC1=CC=CC(C(=O)[O-])=C1	REAL300004597555	1	54	0.0	-73.71	419.75	9.93	-63.78
CN(CC1(O)CC[N@H+](CC2=CC=CC=C2)C1)C(=O)C1(C(=O)[O-])CC1	REAL300004597556	0	48	0.0	-66.12	367.08	7.93	-58.19
CN(CC1(O)CC[N@@H+](CC2=CC=CC=C2)C1)C(=O)C1(C(=O)[O-])CC1	REAL300004597556	1	48	0.0	-66.54	369.43	7.86	-58.68
CN(CC1(O)CC[N@H+](CC2=CC=CC=C2)C1)C(=O)C1(C(=O)[O-])CC1	REAL300004597557	0	48	0.0	-66.12	367.08	7.93	-58.19
CN(CC1(O)CC[N@@H+](CC2=CC=CC=C2)C1)C(=O)C1(C(=O)[O-])CC1	REAL300004597557	1	48	0.0	-66.54	369.43	7.86	-58.68
CN(CC1(O)CC[N@H+](CC2=CC=CC=C2)C1)C(=O)C1CCCC(C(=O)[O-])C1	REAL300004597558	0	57	0.0	-82.72	416.22	9.72	-73.00
CN(CC1(O)CC[N@@H+](CC2=CC=CC=C2)C1)C(=O)C1CCCC(C(=O)[O-])C1	REAL300004597558	1	57	0.0	-74.41	415.75	9.17	-65.24
CN(CC1(O)CC[N@H+](CC2=CC=CC=C2)C1)C(=O)C1=CC=C(C(=O)[O-])N=C1	REAL300004597559	0	50	0.0	-75.03	388.37	6.93	-68.10
CN(CC1(O)CC[N@@H+](CC2=CC=CC=C2)C1)C(=O)C1=CC=C(C(=O)[O-])N=C1	REAL300004597559	1	50	0.0	-77.99	386.59	7.58	-70.41
CN(CC1(O)CC[N@H+](CC2=CC=CC=C2)C1)C(=O)C1=CC=C(C(=O)[O-])C=N1	REAL300004597560	0	50	0.0	-69.24	388.99	8.46	-60.78
CN(CC1(O)CC[N@@H+](CC2=CC=CC=C2)C1)C(=O)C1=CC=C(C(=O)[O-])C=N1	REAL300004597560	1	50	0.0	-65.19	390.01	8.12	-57.07
CN(CC1(O)CC[N@H+](CC2=CC=CC=C2)C1)C(=O)CC(C)(C)CC(=O)[O-]	REAL300004597561	0	56	0.0	-68.02	403.25	8.55	-59.47
CN(CC1(O)CC[N@@H+](CC2=CC=CC=C2)C1)C(=O)CC(C)(C)CC(=O)[O-]	REAL300004597561	1	56	0.0	-68.04	404.17	8.68	-59.36
CN(CC1(O)CC[N@H+](CC2=CC=CC=C2)C1)C(=O)C1=CC=C(C(=O)[O-])C=C1F	REAL300004597562	0	51	0.0	-77.47	395.23	9.36	-68.11
CN(CC1(O)CC[N@@H+](CC2=CC=CC=C2)C1)C(=O)C1=CC=C(C(=O)[O-])C=C1F	REAL300004597562	1	51	0.0	-76.80	399.82	8.60	-68.20
CN(CC1(O)CC[N@H+](CC2=CC=CC=C2)C1)C(=O)C1=CN=C(C(=O)[O-])C=N1	REAL300004597563	0	49	0.0	-71.71	385.02	6.74	-64.97
CN(CC1(O)CC[N@@H+](CC2=CC=CC=C2)C1)C(=O)C1=CN=C(C(=O)[O-])C=N1	REAL300004597563	1	49	0.0	-67.57	385.13	6.17	-61.40
CN(CC1(O)CC[N@H+](CC2=CC=CC=C2)C1)C(=O)[C@H]1CC[C@H](C(=O)[O-])CC1	REAL300004597564	0	57	0.0	-71.56	417.54	9.35	-62.21
CN(CC1(O)CC[N@@H+](CC2=CC=CC=C2)C1)C(=O)[C@H]1CC[C@H](C(=O)[O-])CC1	REAL300004597564	1	57	0.0	-71.41	416.48	9.25	-62.16
CN(CC1(O)CC[N@H+](CC2=CC=CC=C2)C1)C(=O)C1CCC(C(=O)[O-])CC1	REAL300004597565	0	57	0.0	-77.17	405.10	9.46	-67.71
CN(CC1(O)CC[N@@H+](CC2=CC=CC=C2)C1)C(=O)C1CCC(C(=O)[O-])CC1	REAL300004597565	1	57	0.0	-72.48	409.76	9.05	-63.43
CN(CC1(O)CC[N@H+](CC2=CC=CC=C2)C1)C(=O)CC1=CC=C(C(=O)[O-])C=C1	REAL300004597566	0	54	0.0	-87.31	419.10	9.86	-77.45
CN(CC1(O)CC[N@@H+](CC2=CC=CC=C2)C1)C(=O)CC1=CC=C(C(=O)[O-])C=C1	REAL300004597566	1	54	0.0	-86.58	421.32	10.45	-76.13
CN(CC1(O)CC[N@H+](CC2=CC=CC=C2)C1)C(=O)CN1C=C(C(=O)[O-])N=N1	REAL300004597567	0	50	0.0	-88.43	397.14	6.00	-82.43
CN(CC1(O)CC[N@@H+](CC2=CC=CC=C2)C1)C(=O)CN1C=C(C(=O)[O-])N=N1	REAL300004597567	1	50	0.0	-79.12	396.88	5.88	-73.24
CC1=NC(C(=O)N(C)CC2(O)CC[N@H+](CC3=CC=CC=C3)C2)=CC=C1C(=O)[O-]	REAL300004597568	0	53	0.0	-69.12	405.79	9.07	-60.05
CC1=NC(C(=O)N(C)CC2(O)CC[N@@H+](CC3=CC=CC=C3)C2)=CC=C1C(=O)[O-]	REAL300004597568	1	53	0.0	-69.74	408.78	9.18	-60.56
CN(CC1(O)CC[N@H+](CC2=CC=CC=C2)C1)C(=O)C1=CC=C(C(=O)[O-])C=C1	REAL300004597569	0	51	0.0	-77.92	390.35	9.42	-68.50
CN(CC1(O)CC[N@@H+](CC2=CC=CC=C2)C1)C(=O)C1=CC=C(C(=O)[O-])C=C1	REAL300004597569	1	51	0.0	-73.33	393.42	8.87	-64.46
CN(CC1(O)CC[N@H+](CC2=CC=CC=C2)C1)C(=O)[C@H]1CC[C@@H](C(=O)[O-])C1	REAL300004597570	0	54	0.0	-74.64	400.05	8.57	-66.07
CN(CC1(O)CC[N@@H+](CC2=CC=CC=C2)C1)C(=O)[C@H]1CC[C@@H](C(=O)[O-])C1	REAL300004597570	1	54	0.0	-67.14	405.27	8.54	-58.60
CN(CC1(O)CC[N@H+](CC2=CC=CC=C2)C1)C(=O)C1=CC=CC(CC(=O)[O-])=C1	REAL300004597571	0	54	0.0	-81.24	412.05	10.07	-71.17
CN(CC1(O)CC[N@@H+](CC2=CC=CC=C2)C1)C(=O)C1=CC=CC(CC(=O)[O-])=C1	REAL300004597571	1	54	0.0	-71.09	411.91	9.62	-61.47
CN(CC1(O)CC[N@H+](CC2=CC=CC=C2)C1)C(=O)C1=C(CC(=O)[O-])OC=C1	REAL300004597572	0	51	0.0	-68.11	393.45	7.79	-60.32
CN(CC1(O)CC[N@@H+](CC2=CC=CC=C2)C1)C(=O)C1=C(CC(=O)[O-])OC=C1	REAL300004597572	1	51	0.0	-69.56	395.57	7.89	-61.67
CC1=COC(CC(=O)[O-])=C1C(=O)N(C)CC1(O)CC[N@H+](CC2=CC=CC=C2)C1	REAL300004597573	0	54	0.0	-79.41	424.42	8.86	-70.55
CC1=COC(CC(=O)[O-])=C1C(=O)N(C)CC1(O)CC[N@@H+](CC2=CC=CC=C2)C1	REAL300004597573	1	54	0.0	-57.16	419.09	8.59	-48.57
CN(CC1(O)CC[N@H+](CC2=CC=CC=C2)C1)C(=O)C1=CC(C(=O)[O-])=CC=N1	REAL300004597574	0	50	0.0	-75.95	389.19	8.47	-67.48
CN(CC1(O)CC[N@@H+](CC2=CC=CC=C2)C1)C(=O)C1=CC(C(=O)[O-])=CC=N1	REAL300004597574	1	50	0.0	-76.10	391.81	8.71	-67.39
CN(CC1(O)CC[N@H+](CC2=CC=CC=C2)C1)C(=O)C12CC(C(=O)[O-])(C1)C2	REAL300004597575	0	52	0.0	-70.73	393.08	8.54	-62.19
CN(CC1(O)CC[N@@H+](CC2=CC=CC=C2)C1)C(=O)C12CC(C(=O)[O-])(C1)C2	REAL300004597575	1	52	0.0	-70.34	393.16	8.58	-61.76
CN(CC1(O)CC[N@H+](CC2=CC=CC=C2)C1)C(=O)C1(C(=O)[O-])CCC1	REAL300004597576	0	51	0.0	-54.72	376.61	7.99	-46.73
CN(CC1(O)CC[N@@H+](CC2=CC=CC=C2)C1)C(=O)C1(C(=O)[O-])CCC1	REAL300004597576	1	51	0.0	-57.55	377.70	8.08	-49.47
CN(CC1(O)CC[N@H+](CC2=CC=CC=C2)C1)C(=O)C(C)(C)C(=O)[O-]	REAL300004597577	0	50	0.0	-78.21	367.27	8.15	-70.06
CN(CC1(O)CC[N@@H+](CC2=CC=CC=C2)C1)C(=O)C(C)(C)C(=O)[O-]	REAL300004597577	1	50	0.0	-78.99	367.30	8.28	-70.71
CN(CC1(O)CC[N@H+](CC2=CC=CC=C2)C1)C(=O)CC1CCC(C(=O)[O-])CC1	REAL300004597578	0	60	0.0	-64.69	430.54	9.81	-54.88
CN(CC1(O)CC[N@@H+](CC2=CC=CC=C2)C1)C(=O)CC1CCC(C(=O)[O-])CC1	REAL300004597578	1	60	0.0	-81.20	440.50	10.92	-70.28
CN(CC1(O)CC[N@H+](CC2=CC=CC=C2)C1)C(=O)C12CCC(C(=O)[O-])(CC1)C2	REAL300004597579	0	58	0.0	-77.28	420.15	9.17	-68.11
CN(CC1(O)CC[N@@H+](CC2=CC=CC=C2)C1)C(=O)C12CCC(C(=O)[O-])(CC1)C2	REAL300004597579	1	58	0.0	-77.56	420.95	9.30	-68.26
CN(CC1(O)CC[N@H+](CC2=CC=CC=C2)C1)C(=O)CC(C)(C)CC(=O)[O-]	REAL300004597580	0	56	0.0	-68.02	403.25	8.55	-59.47
CN(CC1(O)CC[N@@H+](CC2=CC=CC=C2)C1)C(=O)CC(C)(C)CC(=O)[O-]	REAL300004597580	1	56	0.0	-68.04	404.17	8.68	-59.36
CN(CC1(O)CC[N@H+](CC2=CC=CC=C2)C1)C(=O)CCCC(=O)[O-]	REAL300004597581	0	50	0.0	-69.88	380.88	7.74	-62.14
CN(CC1(O)CC[N@@H+](CC2=CC=CC=C2)C1)C(=O)CCCC(=O)[O-]	REAL300004597581	1	50	0.0	-77.64	383.50	8.34	-69.30
CC(CC(=O)[O-])CC(=O)N(C)CC1(O)CC[N@H+](CC2=CC=CC=C2)C1	REAL300004597582	0	53	0.0	-76.26	394.42	8.35	-67.91
CC(CC(=O)[O-])CC(=O)N(C)CC1(O)CC[N@@H+](CC2=CC=CC=C2)C1	REAL300004597582	1	53	0.0	-69.59	394.49	8.32	-61.27
CN(CC1(O)CC[N@H+](CC2=CC=CC=C2)C1)C(=O)C1=NOC(C(=O)[O-])=C1	REAL300004597583	0	47	0.0	-62.69	371.88	7.00	-55.69
CN(CC1(O)CC[N@@H+](CC2=CC=CC=C2)C1)C(=O)C1=NOC(C(=O)[O-])=C1	REAL300004597583	1	47	0.0	-68.37	375.80	7.64	-60.73
CN(CC1(O)CC[N@H+](CC2=CC=CC=C2)C1)C(=O)C1(C(=O)[O-])CCCC1	REAL300004597584	0	54	0.0	-63.08	389.12	8.88	-54.20
CN(CC1(O)CC[N@@H+](CC2=CC=CC=C2)C1)C(=O)C1(C(=O)[O-])CCCC1	REAL300004597584	1	54	0.0	-64.77	393.01	8.97	-55.80
CC1=C(C(=O)N(C)CC2(O)CC[N@H+](CC3=CC=CC=C3)C2)C=C(C(=O)[O-])O1	REAL300004597585	0	51	0.0	-71.74	392.69	8.57	-63.17
CC1=C(C(=O)N(C)CC2(O)CC[N@@H+](CC3=CC=CC=C3)C2)C=C(C(=O)[O-])O1	REAL300004597585	1	51	0.0	-68.75	392.66	8.01	-60.74
CC1=C(C(=O)[O-])OC(C(=O)N(C)CC2(O)CC[N@H+](CC3=CC=CC=C3)C2)=C1	REAL300004597586	0	51	0.0	-65.17	396.76	8.14	-57.03
CC1=C(C(=O)[O-])OC(C(=O)N(C)CC2(O)CC[N@@H+](CC3=CC=CC=C3)C2)=C1	REAL300004597586	1	51	0.0	-65.33	397.20	8.26	-57.07
CN(CC1(O)CC[N@H+](CC2=CC=CC=C2)C1)C(=O)CN1C=C(C(=O)[O-])C=N1	REAL300004597587	0	51	0.0	-76.14	400.79	7.22	-68.92
CN(CC1(O)CC[N@@H+](CC2=CC=CC=C2)C1)C(=O)CN1C=C(C(=O)[O-])C=N1	REAL300004597587	1	51	0.0	-84.11	403.39	7.76	-76.35
CN(CC1(O)CC[N@H+](CC2=CC=CC=C2)C1)C(=O)C1=CC=C(C=CC(=O)[O-])O1	REAL300004597588	0	52	0.0	-70.58	411.96	9.39	-61.19
CN(CC1(O)CC[N@@H+](CC2=CC=CC=C2)C1)C(=O)C1=CC=C(C=CC(=O)[O-])O1	REAL300004597588	1	52	0.0	-68.39	412.39	8.91	-59.48
CN(CC1(O)CC[N@H+](CC2=CC=CC=C2)C1)C(=O)C1(C(=O)[O-])CC2(CCC2)C1	REAL300004597589	0	58	0.0	-54.84	422.91	9.35	-45.49
CN(CC1(O)CC[N@@H+](CC2=CC=CC=C2)C1)C(=O)C1(C(=O)[O-])CC2(CCC2)C1	REAL300004597589	1	58	0.0	-61.32	420.21	10.07	-51.25
CN(CC1(O)CC[N@H+](CC2=CC=CC=C2)C1)C(=O)C1=CC=C(OCC(=O)[O-])C=C1	REAL300004597590	0	55	0.0	-76.95	421.36	9.69	-67.26
CN(CC1(O)CC[N@@H+](CC2=CC=CC=C2)C1)C(=O)C1=CC=C(OCC(=O)[O-])C=C1	REAL300004597590	1	55	0.0	-72.25	424.42	9.16	-63.09
CN(CC1(O)CC[N@H+](CC2=CC=CC=C2)C1)C(=O)CCSCC(=O)[O-]	REAL300004597591	0	51	0.0	-73.81	404.84	8.52	-65.29
CN(CC1(O)CC[N@@H+](CC2=CC=CC=C2)C1)C(=O)CCSCC(=O)[O-]	REAL300004597591	1	51	0.0	-68.40	404.85	8.45	-59.95
CN(CC1(O)CC[N@H+](CC2=CC=CC=C2)C1)C(=O)C1=CC=C(C(=O)[O-])C=N1	REAL300004597592	0	50	0.0	-69.24	388.99	8.46	-60.78
CN(CC1(O)CC[N@@H+](CC2=CC=CC=C2)C1)C(=O)C1=CC=C(C(=O)[O-])C=N1	REAL300004597592	1	50	0.0	-65.19	390.01	8.12	-57.07
CN(CC1(O)CC[N@H+](CC2=CC=CC=C2)C1)C(=O)COCC(=O)[O-]	REAL300004597593	0	48	0.0	-80.47	373.37	7.04	-73.43
CN(CC1(O)CC[N@@H+](CC2=CC=CC=C2)C1)C(=O)COCC(=O)[O-]	REAL300004597593	1	48	0.0	-79.90	375.58	7.49	-72.41
CN(CC1(O)CC[N@H+](CC2=CC=CC=C2)C1)C(=O)C1=CC(C(=O)[O-])=NN1C	REAL300004597594	0	51	0.0	-74.14	391.59	6.45	-67.69
CN(CC1(O)CC[N@@H+](CC2=CC=CC=C2)C1)C(=O)C1=CC(C(=O)[O-])=NN1C	REAL300004597594	1	51	0.0	-74.23	392.12	6.53	-67.70
C[C@@H]1C[C@H](C(=O)N(C)CC2(O)CC[N@H+](CC3=CC=CC=C3)C2)O[C@H]1C(=O)[O-]	REAL300004597595	0	55	0.0	-84.27	415.11	8.57	-75.70
C[C@@H]1C[C@H](C(=O)N(C)CC2(O)CC[N@@H+](CC3=CC=CC=C3)C2)O[C@H]1C(=O)[O-]	REAL300004597595	1	55	0.0	-80.83	415.79	9.05	-71.78
CN(CC1(O)CC[N@H+](CC2=CC=CC=C2)C1)C(=O)C(C)(C)CCC(=O)[O-]	REAL300004597596	0	56	0.0	-72.66	403.88	8.21	-64.45
CN(CC1(O)CC[N@@H+](CC2=CC=CC=C2)C1)C(=O)C(C)(C)CCC(=O)[O-]	REAL300004597596	1	56	0.0	-80.61	407.24	8.23	-72.38
CN(CC1(O)CC[N@H+](CC2=CC=CC=C2)C1)C(=O)C1=CC=C(CC(=O)[O-])C=C1	REAL300004597597	0	54	0.0	-66.78	414.80	9.48	-57.30
CN(CC1(O)CC[N@@H+](CC2=CC=CC=C2)C1)C(=O)C1=CC=C(CC(=O)[O-])C=C1	REAL300004597597	1	54	0.0	-70.11	415.57	9.65	-60.46
CN(CC1(O)CC[N@H+](CC2=CC=CC=C2)C1)C(=O)C1=CC=C(C=CC(=O)[O-])C=C1	REAL300004597598	0	55	0.0	-73.96	424.75	10.00	-63.96
CN(CC1(O)CC[N@@H+](CC2=CC=CC=C2)C1)C(=O)C1=CC=C(C=CC(=O)[O-])C=C1	REAL300004597598	1	55	0.0	-76.27	425.51	10.16	-66.11
CN(CC1(O)CC[N@H+](CC2=CC=CC=C2)C1)C(=O)C=CC1=CC(C(=O)[O-])=CO1	REAL300004597599	0	52	0.0	-77.52	413.86	8.94	-68.58
CN(CC1(O)CC[N@@H+](CC2=CC=CC=C2)C1)C(=O)C=CC1=CC(C(=O)[O-])=CO1	REAL300004597599	1	52	0.0	-76.82	414.76	8.84	-67.98
CN(CC1(O)CC[N@H+](CC2=CC=CC=C2)C1)C(=O)C1=CC=CC=C1CCC(=O)[O-]	REAL300004597600	0	57	0.0	-72.33	430.67	11.02	-61.31
CN(CC1(O)CC[N@@H+](CC2=CC=CC=C2)C1)C(=O)C1=CC=CC=C1CCC(=O)[O-]	REAL300004597600	1	57	0.0	-64.19	428.66	10.27	-53.92
CN(CC1(O)CC[N@H+](CC2=CC=CC=C2)C1)C(=O)C=CC1=CC=C(C(=O)[O-])O1	REAL300004597601	0	52	0.0	-74.21	415.43	9.29	-64.92
CN(CC1(O)CC[N@@H+](CC2=CC=CC=C2)C1)C(=O)C=CC1=CC=C(C(=O)[O-])O1	REAL300004597601	1	52	0.0	-73.47	416.33	9.21	-64.26
CN(CC1(O)CC[N@H+](CC2=CC=CC=C2)C1)C(=O)[C@H]1CC[C@@H](C(=O)[O-])C1	REAL300004597602	0	54	0.0	-74.64	400.05	8.57	-66.07
CN(CC1(O)CC[N@@H+](CC2=CC=CC=C2)C1)C(=O)[C@H]1CC[C@@H](C(=O)[O-])C1	REAL300004597602	1	54	0.0	-67.14	405.27	8.54	-58.60
CC1=CC=C(C(=O)N(C)CC2(O)CC[N@H+](CC3=CC=CC=C3)C2)C=C1C(=O)[O-]	REAL300004597603	0	54	0.0	-65.64	407.35	9.29	-56.35
CC1=CC=C(C(=O)N(C)CC2(O)CC[N@@H+](CC3=CC=CC=C3)C2)C=C1C(=O)[O-]	REAL300004597603	1	54	0.0	-83.57	406.94	9.80	-73.77
CN(CC1(O)CC[N@H+](CC2=CC=CC=C2)C1)C(=O)C1=CN=CC(C(=O)[O-])=C1	REAL300004597604	0	50	0.0	-64.37	387.67	6.93	-57.44
CN(CC1(O)CC[N@@H+](CC2=CC=CC=C2)C1)C(=O)C1=CN=CC(C(=O)[O-])=C1	REAL300004597604	1	50	0.0	-62.74	387.51	6.99	-55.75
CC1=NC=C(C(=O)[O-])C=C1C(=O)N(C)CC1(O)CC[N@H+](CC2=CC=CC=C2)C1	REAL300004597605	0	53	0.0	-69.64	407.23	8.17	-61.47
CC1=NC=C(C(=O)[O-])C=C1C(=O)N(C)CC1(O)CC[N@@H+](CC2=CC=CC=C2)C1	REAL300004597605	1	53	0.0	-67.68	407.51	7.69	-59.99
CN(CC1(O)CC[N@H+](CC2=CC=CC=C2)C1)C(=O)CN1C=CC(C(=O)[O-])=N1	REAL300004597606	0	51	0.0	-82.19	400.15	7.25	-74.94
CN(CC1(O)CC[N@@H+](CC2=CC=CC=C2)C1)C(=O)CN1C=CC(C(=O)[O-])=N1	REAL300004597606	1	51	0.0	-95.52	401.79	8.16	-87.36
CN(CC1(O)CC[N@H+](CC2=CC=CC=C2)C1)C(=O)[C@H]1CC[C@H]1C(=O)[O-]	REAL300004597607	0	51	0.0	-64.08	382.71	8.04	-56.04
CN(CC1(O)CC[N@@H+](CC2=CC=CC=C2)C1)C(=O)[C@H]1CC[C@H]1C(=O)[O-]	REAL300004597607	1	51	0.0	-59.66	381.05	7.98	-51.68
CN(CC1(O)CC[N@H+](CC2=CC=CC=C2)C1)C(=O)[C@H]1CC[C@@H](CCC(=O)[O-])O1	REAL300004597608	0	58	0.0	-75.24	435.41	8.85	-66.39
CN(CC1(O)CC[N@@H+](CC2=CC=CC=C2)C1)C(=O)[C@H]1CC[C@@H](CCC(=O)[O-])O1	REAL300004597608	1	58	0.0	-75.40	434.99	8.96	-66.44
CN(CC1(O)CC[N@H+](CC2=CC=CC=C2)C1)C(=O)CC[C@@H]1C[C@H](C(=O)[O-])CO1	REAL300004597609	0	58	0.0	-69.65	437.13	8.12	-61.53
CN(CC1(O)CC[N@@H+](CC2=CC=CC=C2)C1)C(=O)CC[C@@H]1C[C@H](C(=O)[O-])CO1	REAL300004597609	1	58	0.0	-75.85	438.16	8.88	-66.97
CN(CC1(O)CC[N@H+](CC2=CC=CC=C2)C1)C(=O)[C@H]1CC[C@H]1C(=O)[O-]	REAL300004597610	0	51	0.0	-64.08	382.71	8.04	-56.04
CN(CC1(O)CC[N@@H+](CC2=CC=CC=C2)C1)C(=O)[C@H]1CC[C@H]1C(=O)[O-]	REAL300004597610	1	51	0.0	-59.66	381.05	7.98	-51.68
CN(CC1(O)CC[N@H+](CC2=CC=CC=C2)C1)C(=O)[C@H]1C[C@H]1C(=O)[O-]	REAL300004597611	0	48	0.0	-75.40	369.43	8.36	-67.04
CN(CC1(O)CC[N@@H+](CC2=CC=CC=C2)C1)C(=O)[C@H]1C[C@H]1C(=O)[O-]	REAL300004597611	1	48	0.0	-62.87	369.51	7.55	-55.32
CC1=C(C(=O)N(C)CC2(O)CC[N@H+](CC3=CC=CC=C3)C2)OC(C(=O)[O-])=C1	REAL300004597612	0	51	0.0	-65.47	396.08	8.21	-57.26
CC1=C(C(=O)N(C)CC2(O)CC[N@@H+](CC3=CC=CC=C3)C2)OC(C(=O)[O-])=C1	REAL300004597612	1	51	0.0	-68.60	399.08	8.88	-59.72
CN(CC1(O)CC[N@H+](CC2=CC=CC=C2)C1)C(=O)[C@@H]1C2C=CC(CC2)[C@@H]1C(=O)[O-]	REAL300004597613	0	59	0.0	-58.80	423.53	10.37	-48.43
CN(CC1(O)CC[N@@H+](CC2=CC=CC=C2)C1)C(=O)[C@@H]1C2C=CC(CC2)[C@@H]1C(=O)[O-]	REAL300004597613	1	59	0.0	-59.46	425.47	10.24	-49.22
CCC(C(=O)[O-])C(=O)N(C)CC1(O)CC[N@H+](CC2=CC=CC=C2)C1	REAL300004597614	0	50	0.0	-68.34	380.16	8.06	-60.28
CCC(C(=O)[O-])C(=O)N(C)CC1(O)CC[N@@H+](CC2=CC=CC=C2)C1	REAL300004597614	1	50	0.0	-58.11	377.32	7.68	-50.43
CC(C)C(C(=O)[O-])C(=O)N(C)CC1(O)CC[N@H+](CC2=CC=CC=C2)C1	REAL300004597615	0	53	0.0	-64.46	392.50	8.29	-56.17
CC(C)C(C(=O)[O-])C(=O)N(C)CC1(O)CC[N@@H+](CC2=CC=CC=C2)C1	REAL300004597615	1	53	0.0	-69.97	395.30	8.73	-61.24
CN(CC1(O)CC[N@H+](CC2=CC=CC=C2)C1)C(=O)[C@H]1CCCC[C@H]1C(=O)[O-]	REAL300004597616	0	57	0.0	-77.17	402.60	9.89	-67.28
CN(CC1(O)CC[N@@H+](CC2=CC=CC=C2)C1)C(=O)[C@H]1CCCC[C@H]1C(=O)[O-]	REAL300004597616	1	57	0.0	-71.80	403.13	9.98	-61.82
CN(CC1(O)CC[N@H+](CC2=CC=CC=C2)C1)C(=O)CN1CCCC(C(=O)[O-])C1	REAL300004597617	1	59	0.0	-75.32	430.55	7.09	-68.23
CN(CC1(O)CC[N@@H+](CC2=CC=CC=C2)C1)C(=O)CN1CCCC(C(=O)[O-])C1	REAL300004597617	1	59	0.0	-74.61	435.74	7.41	-67.20
CN(CC1(O)CC[N@H+](CC2=CC=CC=C2)C1)C(=O)[C@@H]1C[C@H]1C(=O)[O-]	REAL300004597618	0	48	0.0	-68.90	371.55	7.83	-61.07
CN(CC1(O)CC[N@@H+](CC2=CC=CC=C2)C1)C(=O)[C@@H]1C[C@H]1C(=O)[O-]	REAL300004597618	1	48	0.0	-73.66	374.59	7.64	-66.02
CN(CC1(O)CC[N@H+](CC2=CC=CC=C2)C1)C(=O)C1CC2(CC2C(=O)[O-])C1	REAL300004597619	0	55	0.0	-66.79	414.78	9.43	-57.36
CN(CC1(O)CC[N@@H+](CC2=CC=CC=C2)C1)C(=O)C1CC2(CC2C(=O)[O-])C1	REAL300004597619	1	55	0.0	-71.47	416.87	10.34	-61.13
CN(CC1(O)CC[N@H+](CC2=CC=CC=C2)C1)C(=O)[C@H]1C[C@@H](C(=O)[O-])C1	REAL300004597620	0	51	0.0	-68.51	384.44	8.05	-60.46
CN(CC1(O)CC[N@@H+](CC2=CC=CC=C2)C1)C(=O)[C@H]1C[C@@H](C(=O)[O-])C1	REAL300004597620	1	51	0.0	-68.10	385.96	8.16	-59.94
CC(C)[C@@]1(C(=O)[O-])C[C@@H]1C(=O)N(C)CC1(O)CC[N@H+](CC2=CC=CC=C2)C1	REAL300004597621	0	57	0.0	-77.02	425.83	10.44	-66.58
CC(C)[C@@]1(C(=O)[O-])C[C@@H]1C(=O)N(C)CC1(O)CC[N@@H+](CC2=CC=CC=C2)C1	REAL300004597621	1	57	0.0	-81.49	425.06	10.72	-70.77
CC1=CC=C(C(=O)[O-])C=C1C(=O)N(C)CC1(O)CC[N@H+](CC2=CC=CC=C2)C1	REAL300004597622	0	54	0.0	-69.75	409.38	9.27	-60.48
CC1=CC=C(C(=O)[O-])C=C1C(=O)N(C)CC1(O)CC[N@@H+](CC2=CC=CC=C2)C1	REAL300004597622	1	54	0.0	-68.52	414.97	9.34	-59.18
CN(CC1(O)CC[N@H+](CC2=CC=CC=C2)C1)C(=O)C1CC(C)(C(=O)[O-])C1	REAL300004597623	0	54	0.0	-73.54	403.80	8.55	-64.99
CN(CC1(O)CC[N@@H+](CC2=CC=CC=C2)C1)C(=O)C1CC(C)(C(=O)[O-])C1	REAL300004597623	1	54	0.0	-70.40	393.72	8.36	-62.04
CN(CC1(O)CC[N@H+](CC2=CC=CC=C2)C1)C(=O)C1=C(C(=O)[O-])SC=C1	REAL300004597624	0	48	0.0	-73.34	379.85	9.17	-64.17
CN(CC1(O)CC[N@@H+](CC2=CC=CC=C2)C1)C(=O)C1=C(C(=O)[O-])SC=C1	REAL300004597624	1	48	0.0	-80.83	385.44	9.15	-71.68
CN(CC1(O)CC[N@H+](CC2=CC=CC=C2)C1)C(=O)C1=CC(C(=O)[O-])=NN1	REAL300004597625	0	48	0.0	-77.31	373.50	5.63	-71.68
CN(CC1(O)CC[N@@H+](CC2=CC=CC=C2)C1)C(=O)C1=CC(C(=O)[O-])=NN1	REAL300004597625	1	48	0.0	-83.71	376.49	6.40	-77.31
CC1=C(C(=O)[O-])C=NC=C1C(=O)N(C)CC1(O)CC[N@H+](CC2=CC=CC=C2)C1	REAL300004597626	0	53	0.0	-73.96	401.56	8.03	-65.93
CC1=C(C(=O)[O-])C=NC=C1C(=O)N(C)CC1(O)CC[N@@H+](CC2=CC=CC=C2)C1	REAL300004597626	1	53	0.0	-77.01	405.92	7.98	-69.03
CCCC(C(=O)[O-])C(=O)N(C)CC1(O)CC[N@H+](CC2=CC=CC=C2)C1	REAL300004597627	0	53	0.0	-68.89	401.66	8.84	-60.05
CCCC(C(=O)[O-])C(=O)N(C)CC1(O)CC[N@@H+](CC2=CC=CC=C2)C1	REAL300004597627	1	53	0.0	-58.45	398.81	8.46	-49.99
CC1=CC(C(=O)[O-])=CC=C1C(=O)N(C)CC1(O)CC[N@H+](CC2=CC=CC=C2)C1	REAL300004597628	0	54	0.0	-77.57	411.84	9.99	-67.58
CC1=CC(C(=O)[O-])=CC=C1C(=O)N(C)CC1(O)CC[N@@H+](CC2=CC=CC=C2)C1	REAL300004597628	1	54	0.0	-73.91	412.26	9.52	-64.39
CN(CC1(O)CC[N@H+](CC2=CC=CC=C2)C1)C(=O)C1CC2(CC(C(=O)[O-])C2)C1	REAL300004597629	0	58	0.0	-66.78	437.14	9.86	-56.92
CN(CC1(O)CC[N@@H+](CC2=CC=CC=C2)C1)C(=O)C1CC2(CC(C(=O)[O-])C2)C1	REAL300004597629	1	58	0.0	-72.55	435.30	10.10	-62.45
COC1=CC(C(=O)[O-])=NC(C(=O)N(C)CC2(O)CC[N@H+](CC3=CC=CC=C3)C2)=C1	REAL300004597630	0	54	0.0	-61.66	419.50	7.28	-54.38
COC1=CC(C(=O)[O-])=NC(C(=O)N(C)CC2(O)CC[N@@H+](CC3=CC=CC=C3)C2)=C1	REAL300004597630	1	54	0.0	-62.03	420.47	7.42	-54.61
CN(CC1(O)CC[N@H+](CC2=CC=CC=C2)C1)C(=O)C1=CC=C(C(=O)[O-])N1C	REAL300004597631	0	52	0.0	-72.68	393.43	7.93	-64.75
CN(CC1(O)CC[N@@H+](CC2=CC=CC=C2)C1)C(=O)C1=CC=C(C(=O)[O-])N1C	REAL300004597631	1	52	0.0	-72.52	392.40	8.03	-64.49
CN(CC1(O)CC[N@H+](CC2=CC=CC=C2)C1)C(=O)C1(C(=O)[O-])CC=CC1	REAL300004597632	0	52	0.0	-53.96	382.46	8.00	-45.96
CN(CC1(O)CC[N@@H+](CC2=CC=CC=C2)C1)C(=O)C1(C(=O)[O-])CC=CC1	REAL300004597632	1	52	0.0	-66.76	384.83	8.82	-57.94
CN(CC1(O)CC[N@H+](CC2=CC=CC=C2)C1)C(=O)C1=CC=C(CCC(=O)[O-])C=C1	REAL300004597633	0	57	0.0	-75.98	433.92	11.00	-64.98
CN(CC1(O)CC[N@@H+](CC2=CC=CC=C2)C1)C(=O)C1=CC=C(CCC(=O)[O-])C=C1	REAL300004597633	1	57	0.0	-71.51	436.97	10.46	-61.05
CC1=NNC(C(=O)N(C)CC2(O)CC[N@H+](CC3=CC=CC=C3)C2)=C1C(=O)[O-]	REAL300004597634	0	51	0.0	-63.81	396.11	5.68	-58.13
CC1=NNC(C(=O)N(C)CC2(O)CC[N@@H+](CC3=CC=CC=C3)C2)=C1C(=O)[O-]	REAL300004597634	1	51	0.0	-79.34	387.93	7.63	-71.71
CC1=C(C(=O)[O-])C(C(=O)N(C)CC2(O)CC[N@H+](CC3=CC=CC=C3)C2)=NN1	REAL300004597634	1	51	0.0	-69.40	388.99	7.24	-62.16
CC1=C(C(=O)[O-])C(C(=O)N(C)CC2(O)CC[N@@H+](CC3=CC=CC=C3)C2)=NN1	REAL300004597634	1	51	0.0	-79.01	392.87	7.74	-71.27
CN(CC1(O)CC[N@H+](CC2=CC=CC=C2)C1)C(=O)CC1(CC(=O)[O-])CC1	REAL300004597635	0	54	0.0	-65.81	406.41	8.89	-56.92
CN(CC1(O)CC[N@@H+](CC2=CC=CC=C2)C1)C(=O)CC1(CC(=O)[O-])CC1	REAL300004597635	1	54	0.0	-66.02	407.64	8.92	-57.10
CN(CC1(O)CC[N@H+](CC2=CC=CC=C2)C1)C(=O)C1=CSC(C(=O)[O-])=N1	REAL300004597636	0	47	0.0	-63.76	381.86	7.45	-56.31
CN(CC1(O)CC[N@@H+](CC2=CC=CC=C2)C1)C(=O)C1=CSC(C(=O)[O-])=N1	REAL300004597636	1	47	0.0	-64.26	385.02	7.59	-56.67
COC(C(=O)[O-])C(=O)N(C)CC1(O)CC[N@H+](CC2=CC=CC=C2)C1	REAL300004597637	0	48	0.0	-60.70	364.23	6.49	-54.21
COC(C(=O)[O-])C(=O)N(C)CC1(O)CC[N@@H+](CC2=CC=CC=C2)C1	REAL300004597637	1	48	0.0	-57.76	368.93	6.57	-51.19
CN(CC1(O)CC[N@H+](CC2=CC=CC=C2)C1)C(=O)[C@@]1(C)C[C@H]1C(=O)[O-]	REAL300004597638	0	51	0.0	-69.50	383.99	8.25	-61.25
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CC(C)[N@@H+](C)CC1=CC(OC2CCN(C(=O)[C@H]3C[C@@H](C(=O)[O-])C3)C2)=CC=N1	REAL300004597951	1	56	0.0	-82.49	427.92	9.30	-73.19
CC(C)[N@H+](C)CC1=CC(OC2CCN(C(=O)C3CC(C)(C(=O)[O-])C3)C2)=CC=N1	REAL300004597952	0	59	0.0	-67.45	445.62	10.11	-57.34
CC(C)[N@@H+](C)CC1=CC(OC2CCN(C(=O)C3CC(C)(C(=O)[O-])C3)C2)=CC=N1	REAL300004597952	1	59	0.0	-67.77	445.58	9.73	-58.04
CC(C)[N@H+](C)CC1=CC(OC2CCN(C(=O)C3=CC(C(=O)[O-])=NN3)C2)=CC=N1	REAL300004597953	0	53	0.0	-76.56	414.58	7.06	-69.50
CC(C)[N@@H+](C)CC1=CC(OC2CCN(C(=O)C3=CC(C(=O)[O-])=NN3)C2)=CC=N1	REAL300004597953	1	53	0.0	-71.14	414.71	6.70	-64.44
CCCC(C(=O)[O-])C(=O)N1CCC(OC2=CC=NC(C[N@H+](C)C(C)C)=C2)C1	REAL300004597954	0	58	0.0	-64.65	437.04	9.33	-55.32
CCCC(C(=O)[O-])C(=O)N1CCC(OC2=CC=NC(C[N@@H+](C)C(C)C)=C2)C1	REAL300004597954	1	58	0.0	-65.74	438.46	9.73	-56.01
CC(C)[N@H+](C)CC1=CC(OC2CCN(C(=O)C3(C(=O)[O-])CC=CC3)C2)=CC=N1	REAL300004597955	0	57	0.0	-66.12	421.60	9.63	-56.49
CC(C)[N@@H+](C)CC1=CC(OC2CCN(C(=O)C3(C(=O)[O-])CC=CC3)C2)=CC=N1	REAL300004597955	1	57	0.0	-66.12	421.57	9.26	-56.86
CC(C)[N@H+](C)CC1=CC(OC2CCN(C(=O)CC3(CC(=O)[O-])CC3)C2)=CC=N1	REAL300004597956	0	59	0.0	-67.93	449.36	10.42	-57.51
CC(C)[N@@H+](C)CC1=CC(OC2CCN(C(=O)CC3(CC(=O)[O-])CC3)C2)=CC=N1	REAL300004597956	1	59	0.0	-68.28	449.40	10.04	-58.24
COC(C(=O)[O-])C(=O)N1CCC(OC2=CC=NC(C[N@H+](C)C(C)C)=C2)C1	REAL300004597957	0	53	0.0	-69.13	408.05	7.69	-61.44
COC(C(=O)[O-])C(=O)N1CCC(OC2=CC=NC(C[N@@H+](C)C(C)C)=C2)C1	REAL300004597957	1	53	0.0	-69.15	408.04	8.09	-61.06
CC(C)[N@H+](C)CC1=CC(OC2CCN(C(=O)[C@@]3(C)C[C@H]3C(=O)[O-])C2)=CC=N1	REAL300004597958	0	56	0.0	-83.91	426.34	10.01	-73.90
CC(C)[N@@H+](C)CC1=CC(OC2CCN(C(=O)[C@@]3(C)C[C@H]3C(=O)[O-])C2)=CC=N1	REAL300004597958	1	56	0.0	-83.44	426.39	9.63	-73.81
CC(C)[N@H+](C)CC1=CC(OC2CCN(C(=O)C(C)C(=O)[O-])C2)=CC=N1	REAL300004597959	0	52	0.0	-68.44	399.65	8.24	-60.20
CC(C)[N@@H+](C)CC1=CC(OC2CCN(C(=O)C(C)C(=O)[O-])C2)=CC=N1	REAL300004597959	1	52	0.0	-78.00	392.40	8.69	-69.31
CC(C)[N@H+](C)CC1=CC(OC2CCN(C(=O)C3(C(=O)[O-])CC3C)C2)=CC=N1	REAL300004597960	0	56	0.0	-69.52	428.70	9.48	-60.04
CC(C)[N@@H+](C)CC1=CC(OC2CCN(C(=O)C3(C(=O)[O-])CC3C)C2)=CC=N1	REAL300004597960	1	56	0.0	-69.57	428.75	9.08	-60.49
C=C1CCC1(C(=O)[O-])C(=O)N1CCC(OC2=CC=NC(C[N@@H+](C)C(C)C)=C2)C1	REAL300004597961	0	57	0.0	-66.34	426.84	9.54	-56.80
C=C1CCC1(C(=O)[O-])C(=O)N1CCC(OC2=CC=NC(C[N@H+](C)C(C)C)=C2)C1	REAL300004597961	1	57	0.0	-66.29	426.86	9.16	-57.13
CC(C)[N@H+](C)CC1=CC(OC2CCN(C(=O)[C@H]3[C@@H](C(=O)[O-])C3(C)C)C2)=CC=N1	REAL300004597962	0	59	0.0	-72.95	442.68	10.22	-62.73
CC(C)[N@@H+](C)CC1=CC(OC2CCN(C(=O)[C@H]3[C@@H](C(=O)[O-])C3(C)C)C2)=CC=N1	REAL300004597962	1	59	0.0	-73.16	442.72	9.82	-63.34
CCCCN(C(=O)C1=CC=C(C(=O)[O-])C=C1)C1CC(C)(C)[NH2+]C(C)(C)C1	REAL300004598009	0	58	0.0	-66.60	411.88	10.35	-56.25
CCCCN(C(=O)C1=CC=CC(OCC(=O)[O-])=C1)C1CC(C)(C)[NH2+]C(C)(C)C1	REAL300004598010	0	62	0.0	-87.18	441.55	10.53	-76.65
CCCCN(C(=O)C1=CC=CC(C(=O)[O-])=C1)C1CC(C)(C)[NH2+]C(C)(C)C1	REAL300004598011	0	58	0.0	-89.40	411.28	10.33	-79.07
CCCCN(C(=O)C1=CC=C(C(=O)[O-])S1)C1CC(C)(C)[NH2+]C(C)(C)C1	REAL300004598012	0	55	0.0	-71.25	405.08	9.49	-61.76
CCCCN(C(=O)C1=CC=CC(C(=O)[O-])=N1)C1CC(C)(C)[NH2+]C(C)(C)C1	REAL300004598013	0	57	0.0	-61.73	410.03	9.80	-51.93
CCCCN(C(=O)CCC1=CC=C(C(=O)[O-])C=C1)C1CC(C)(C)[NH2+]C(C)(C)C1	REAL300004598014	0	64	0.0	-73.79	466.96	12.57	-61.22
CCCCN(C(=O)C1=CC=NC(C(=O)[O-])=C1)C1CC(C)(C)[NH2+]C(C)(C)C1	REAL300004598015	0	57	0.0	-87.98	408.97	8.59	-79.39
CCCCN(C(=O)C=CC1=CC=C(C(=O)[O-])C=C1)C1CC(C)(C)[NH2+]C(C)(C)C1	REAL300004598016	0	62	0.0	-80.18	453.42	12.03	-68.15
CCCCN(C(=O)CCC1=CC=CC=C1C(=O)[O-])C1CC(C)(C)[NH2+]C(C)(C)C1	REAL300004598017	0	64	0.0	-67.87	458.35	12.30	-55.57
CCCCN(C(=O)CC1=CC=CC(C(=O)[O-])=C1)C1CC(C)(C)[NH2+]C(C)(C)C1	REAL300004598018	0	61	0.0	-73.73	445.58	11.75	-61.98
CCCCN(C(=O)C1CCCC(C(=O)[O-])C1)C1CC(C)(C)[NH2+]C(C)(C)C1	REAL300004598019	0	64	0.0	-69.65	443.16	11.05	-58.60
CCCCN(C(=O)C1=CC=C(C(=O)[O-])N=C1)C1CC(C)(C)[NH2+]C(C)(C)C1	REAL300004598020	0	57	0.0	-62.51	409.66	7.44	-55.07
CCCCN(C(=O)C1=CC=C(C(=O)[O-])C=N1)C1CC(C)(C)[NH2+]C(C)(C)C1	REAL300004598021	0	57	0.0	-64.15	413.98	10.26	-53.89
CCCCN(C(=O)CC(C)(C)CC(=O)[O-])C1CC(C)(C)[NH2+]C(C)(C)C1	REAL300004598022	0	63	0.0	-65.32	430.07	10.52	-54.80
CCCCN(C(=O)C1=CC=C(C(=O)[O-])C=C1F)C1CC(C)(C)[NH2+]C(C)(C)C1	REAL300004598023	0	58	0.0	-69.48	429.75	10.92	-58.56
CCCCN(C(=O)C1=CN=C(C(=O)[O-])C=N1)C1CC(C)(C)[NH2+]C(C)(C)C1	REAL300004598024	0	56	0.0	-66.51	409.54	8.40	-58.11
CCCCN(C(=O)[C@H]1CC[C@H](C(=O)[O-])CC1)C1CC(C)(C)[NH2+]C(C)(C)C1	REAL300004598025	0	64	0.0	-68.65	443.70	11.08	-57.57
CCCCN(C(=O)C1CCC(C(=O)[O-])CC1)C1CC(C)(C)[NH2+]C(C)(C)C1	REAL300004598026	0	64	0.0	-68.74	445.27	11.15	-57.59
CCCCN(C(=O)CC1=CC=C(C(=O)[O-])C=C1)C1CC(C)(C)[NH2+]C(C)(C)C1	REAL300004598027	0	61	0.0	-74.18	444.93	11.73	-62.45
CCCCN(C(=O)CN1C=C(C(=O)[O-])N=N1)C1CC(C)(C)[NH2+]C(C)(C)C1	REAL300004598028	0	57	0.0	-75.41	422.79	7.69	-67.72
CCCCN(C(=O)C1=CC=C(C(=O)[O-])C(C)=N1)C1CC(C)(C)[NH2+]C(C)(C)C1	REAL300004598029	0	60	0.0	-64.10	424.16	10.61	-53.49
CCCCN(C(=O)C1=CC=C(C(=O)[O-])C=C1)C1CC(C)(C)[NH2+]C(C)(C)C1	REAL300004598030	0	58	0.0	-66.60	411.88	10.35	-56.25
CCCCN(C(=O)[C@H]1CC[C@@H](C(=O)[O-])C1)C1CC(C)(C)[NH2+]C(C)(C)C1	REAL300004598031	0	61	0.0	-70.00	423.55	10.39	-59.61
CCCCN(C(=O)C1=CC=CC(CC(=O)[O-])=C1)C1CC(C)(C)[NH2+]C(C)(C)C1	REAL300004598032	0	61	0.0	-84.48	420.63	10.80	-73.68
CCCCN(C(=O)C1=C(CC(=O)[O-])OC=C1)C1CC(C)(C)[NH2+]C(C)(C)C1	REAL300004598033	0	58	0.0	-68.69	426.98	9.88	-58.81
CCCCN(C(=O)C1=CC(C(=O)[O-])=CC=N1)C1CC(C)(C)[NH2+]C(C)(C)C1	REAL300004598034	0	57	0.0	-66.76	413.86	10.36	-56.40
CCCCN(C(=O)CC1CCC(C(=O)[O-])CC1)C1CC(C)(C)[NH2+]C(C)(C)C1	REAL300004598035	0	67	0.0	-65.72	456.56	11.72	-54.00
CCCCN(C(=O)CC(C)(C)CC(=O)[O-])C1CC(C)(C)[NH2+]C(C)(C)C1	REAL300004598036	0	63	0.0	-65.32	430.07	10.52	-54.80
CCCCN(C(=O)CCCC(=O)[O-])C1CC(C)(C)[NH2+]C(C)(C)C1	REAL300004598037	0	57	0.0	-67.15	407.71	9.68	-57.47
CCCCN(C(=O)CC(C)CC(=O)[O-])C1CC(C)(C)[NH2+]C(C)(C)C1	REAL300004598038	0	60	0.0	-80.58	419.53	9.91	-70.67
CCCCN(C(=O)C1=C(C)OC(C(=O)[O-])=C1)C1CC(C)(C)[NH2+]C(C)(C)C1	REAL300004598039	0	58	0.0	-68.96	427.32	10.10	-58.86
CCCCN(C(=O)C1=CC(C)=C(C(=O)[O-])O1)C1CC(C)(C)[NH2+]C(C)(C)C1	REAL300004598040	0	58	0.0	-66.29	421.61	10.11	-56.18
CCCCN(C(=O)CN1C=C(C(=O)[O-])C=N1)C1CC(C)(C)[NH2+]C(C)(C)C1	REAL300004598041	0	58	0.0	-72.30	427.62	9.17	-63.13
CCCCN(C(=O)C1=CC=C(C=CC(=O)[O-])O1)C1CC(C)(C)[NH2+]C(C)(C)C1	REAL300004598042	0	59	0.0	-68.16	431.43	10.59	-57.57
CCCCN(C(=O)C1=CC=C(OCC(=O)[O-])C=C1)C1CC(C)(C)[NH2+]C(C)(C)C1	REAL300004598043	0	62	0.0	-70.84	445.01	10.63	-60.21
CCCCN(C(=O)CCSCC(=O)[O-])C1CC(C)(C)[NH2+]C(C)(C)C1	REAL300004598044	0	58	0.0	-65.99	430.74	10.27	-55.72
CCCCN(C(=O)C1=CC=C(C(=O)[O-])C=N1)C1CC(C)(C)[NH2+]C(C)(C)C1	REAL300004598045	0	57	0.0	-64.15	413.98	10.26	-53.89
CCCCN(C(=O)COCC(=O)[O-])C1CC(C)(C)[NH2+]C(C)(C)C1	REAL300004598046	0	55	0.0	-69.18	399.84	8.82	-60.36
CCCCN(C(=O)C1=CC(C(=O)[O-])=NN1C)C1CC(C)(C)[NH2+]C(C)(C)C1	REAL300004598047	0	58	0.0	-75.11	414.35	8.26	-66.85
CCCCN(C(=O)[C@H]1C[C@@H](C)[C@H](C(=O)[O-])O1)C1CC(C)(C)[NH2+]C(C)(C)C1	REAL300004598048	0	62	0.0	-72.32	437.04	10.20	-62.12
CCCCN(C(=O)C1=CC=C(CC(=O)[O-])C=C1)C1CC(C)(C)[NH2+]C(C)(C)C1	REAL300004598049	0	61	0.0	-66.58	436.16	11.11	-55.47
CCCCN(C(=O)C1=CC=C(C=CC(=O)[O-])C=C1)C1CC(C)(C)[NH2+]C(C)(C)C1	REAL300004598050	0	62	0.0	-70.80	446.11	11.64	-59.16
CCCCN(C(=O)C=CC1=CC(C(=O)[O-])=CO1)C1CC(C)(C)[NH2+]C(C)(C)C1	REAL300004598051	0	59	0.0	-69.38	440.93	10.56	-58.82
CCCCN(C(=O)C=CC1=CC=C(C(=O)[O-])O1)C1CC(C)(C)[NH2+]C(C)(C)C1	REAL300004598052	0	59	0.0	-70.11	442.43	10.92	-59.19
CCCCN(C(=O)[C@H]1CC[C@@H](C(=O)[O-])C1)C1CC(C)(C)[NH2+]C(C)(C)C1	REAL300004598053	0	61	0.0	-70.00	423.55	10.39	-59.61
CCCCN(C(=O)C1=CC=C(C)C(C(=O)[O-])=C1)C1CC(C)(C)[NH2+]C(C)(C)C1	REAL300004598054	0	61	0.0	-91.62	433.91	11.00	-80.62
CCCCN(C(=O)C1=CN=CC(C(=O)[O-])=C1)C1CC(C)(C)[NH2+]C(C)(C)C1	REAL300004598055	0	57	0.0	-64.89	412.60	8.84	-56.05
CCCCN(C(=O)C1=CC(C(=O)[O-])=CN=C1C)C1CC(C)(C)[NH2+]C(C)(C)C1	REAL300004598056	0	60	0.0	-65.29	437.04	9.61	-55.68
CCCCN(C(=O)CN1C=CC(C(=O)[O-])=N1)C1CC(C)(C)[NH2+]C(C)(C)C1	REAL300004598057	0	58	0.0	-102.10	426.15	8.97	-93.13
CCCCN(C(=O)CCCN1C=CC(C(=O)[O-])=N1)C1CC(C)(C)[NH2+]C(C)(C)C1	REAL300004598058	0	64	0.0	-81.06	470.62	10.62	-70.44
CCCCN(C(=O)[C@H]1CC[C@H]1C(=O)[O-])C1CC(C)(C)[NH2+]C(C)(C)C1	REAL300004598059	0	58	0.0	-57.94	406.40	9.82	-48.12
CCCCN(C(=O)[C@H]1CC[C@@H](CCC(=O)[O-])O1)C1CC(C)(C)[NH2+]C(C)(C)C1	REAL300004598060	0	65	0.0	-71.09	458.17	10.61	-60.48
CCCCN(C(=O)CC[C@@H]1C[C@H](C(=O)[O-])CO1)C1CC(C)(C)[NH2+]C(C)(C)C1	REAL300004598061	0	65	0.0	-65.71	463.06	9.90	-55.81
CCCCN(C(=O)[C@H]1CC[C@H]1C(=O)[O-])C1CC(C)(C)[NH2+]C(C)(C)C1	REAL300004598062	0	58	0.0	-57.94	406.40	9.82	-48.12
CCCCN(C(=O)C1=C(C)C=C(C(=O)[O-])O1)C1CC(C)(C)[NH2+]C(C)(C)C1	REAL300004598063	0	58	0.0	-66.92	421.58	10.22	-56.70
CCCCN(C(=O)[C@@H]1C2C=CC(CC2)[C@@H]1C(=O)[O-])C1CC(C)(C)[NH2+]C(C)(C)C1	REAL300004598064	0	66	0.0	-70.91	443.09	12.02	-58.89
CCCCN(C(=O)C(C(=O)[O-])C(C)C)C1CC(C)(C)[NH2+]C(C)(C)C1	REAL300004598065	0	60	0.0	-64.98	421.08	9.84	-55.14
CCCCN(C(=O)[C@H]1CCCC[C@H]1C(=O)[O-])C1CC(C)(C)[NH2+]C(C)(C)C1	REAL300004598066	0	64	0.0	-60.68	429.58	11.24	-49.44
CCCCN(C(=O)C1CC2(CC2C(=O)[O-])C1)C1CC(C)(C)[NH2+]C(C)(C)C1	REAL300004598068	0	62	0.0	-66.13	441.87	11.36	-54.77
CCCCN(C(=O)[C@H]1C[C@@H](C(=O)[O-])C1)C1CC(C)(C)[NH2+]C(C)(C)C1	REAL300004598069	0	58	0.0	-68.11	410.84	9.99	-58.12
CCCCN(C(=O)[C@H]1C[C@]1(C(=O)[O-])C(C)C)C1CC(C)(C)[NH2+]C(C)(C)C1	REAL300004598070	0	64	0.0	-82.87	445.98	11.74	-71.13
CCCCN(C(=O)C1=CC(C(=O)[O-])=CC=C1C)C1CC(C)(C)[NH2+]C(C)(C)C1	REAL300004598071	0	61	0.0	-67.97	440.27	11.44	-56.53
CCCCN(C(=O)C1CC(C)(C(=O)[O-])C1)C1CC(C)(C)[NH2+]C(C)(C)C1	REAL300004598072	0	61	0.0	-67.19	420.62	10.14	-57.05
CCCCN(C(=O)C1=CC(C(=O)[O-])=NN1)C1CC(C)(C)[NH2+]C(C)(C)C1	REAL300004598073	0	55	0.0	-75.39	396.40	7.74	-67.65
CCCCN(C(=O)C1=CN=CC(C(=O)[O-])=C1C)C1CC(C)(C)[NH2+]C(C)(C)C1	REAL300004598074	0	60	0.0	-68.55	431.40	9.52	-59.03
CCCCN(C(=O)C(CCC)C(=O)[O-])C1CC(C)(C)[NH2+]C(C)(C)C1	REAL300004598075	0	60	0.0	-65.90	424.49	10.13	-55.77
CCCCN(C(=O)C1=CC=C(C(=O)[O-])C=C1C)C1CC(C)(C)[NH2+]C(C)(C)C1	REAL300004598076	0	61	0.0	-72.15	441.06	11.39	-60.76
CCCCN(C(=O)C1=CC=C(C(=O)[O-])C=C1Cl)C1CC(C)(C)[NH2+]C(C)(C)C1	REAL300004598077	0	58	0.0	-68.92	438.36	11.32	-57.60
CCCCN(C(=O)C1CC2(CC(C(=O)[O-])C2)C1)C1CC(C)(C)[NH2+]C(C)(C)C1	REAL300004598078	0	65	0.0	-69.87	460.27	11.85	-58.02
CCCCN(C(=O)C1=CC(OC)=CC(C(=O)[O-])=N1)C1CC(C)(C)[NH2+]C(C)(C)C1	REAL300004598079	0	61	0.0	-59.76	439.70	9.11	-50.65
CCCCN(C(=O)C1=CC=C(CCC(=O)[O-])C=C1)C1CC(C)(C)[NH2+]C(C)(C)C1	REAL300004598081	0	64	0.0	-71.03	457.56	11.92	-59.11
CCCCN(C(=O)CC1(CC(=O)[O-])CC1)C1CC(C)(C)[NH2+]C(C)(C)C1	REAL300004598082	0	61	0.0	-61.78	432.90	10.83	-50.95
CCCCN(C(=O)C1=CSC(C(=O)[O-])=N1)C1CC(C)(C)[NH2+]C(C)(C)C1	REAL300004598083	0	54	0.0	-60.29	401.82	9.02	-51.27
CCCCN(C(=O)C(OC)C(=O)[O-])C1CC(C)(C)[NH2+]C(C)(C)C1	REAL300004598084	0	55	0.0	-62.27	388.21	8.15	-54.12
CCCCN(C(=O)[C@@]1(C)C[C@H]1C(=O)[O-])C1CC(C)(C)[NH2+]C(C)(C)C1	REAL300004598085	0	58	0.0	-89.89	410.43	9.58	-80.31
CCCCN(C(=O)C1=C(C)SC(C(=O)[O-])=C1)C1CC(C)(C)[NH2+]C(C)(C)C1	REAL300004598086	0	58	0.0	-67.17	434.19	10.70	-56.47
CCCCN(C(=O)CCC1=CC=CN=C1C(=O)[O-])C1CC(C)(C)[NH2+]C(C)(C)C1	REAL300004598087	0	63	0.0	-69.95	454.45	10.55	-59.40
CCCCN(C(=O)/C=C/C1=CC=C(C(=O)[O-])C=C1)C1CC(C)(C)[NH2+]C(C)(C)C1	REAL300004598088	0	62	0.0	-73.10	456.43	12.33	-60.77
CCCCN(C(=O)C1=CC2=C(N1)C(C(=O)[O-])=CO2)C1CC(C)(C)[NH2+]C(C)(C)C1	REAL300004598089	0	59	0.0	-70.10	428.97	9.76	-60.34
CCCCN(C(=O)C1=CC=CC(C(=O)[O-])=C1C)C1CC(C)(C)[NH2+]C(C)(C)C1	REAL300004598090	0	61	0.0	-72.55	436.18	11.28	-61.27
CCCCN(C(=O)C=CC1=CC=C(C(=O)[O-])N=C1)C1CC(C)(C)[NH2+]C(C)(C)C1	REAL300004598091	0	61	0.0	-75.19	452.19	10.56	-64.63
CCCCN(C(=O)C1=CC(C(=O)[O-])=CS1)C1CC(C)(C)[NH2+]C(C)(C)C1	REAL300004598092	0	55	0.0	-76.96	404.25	9.33	-67.63
CCCCN(C(=O)[C@@H]1[C@H]2CC[C@H](O2)[C@@H]1C(=O)[O-])C1CC(C)(C)[NH2+]C(C)(C)C1	REAL300004598093	0	63	0.0	-57.87	441.43	9.39	-48.48
CCCCN(C(=O)[C@@]1(C(C)C)C[C@H]1C(=O)[O-])C1CC(C)(C)[NH2+]C(C)(C)C1	REAL300004598094	0	64	0.0	-69.28	433.44	10.18	-59.10
CCCCN(C(=O)CC1=CC=C(C(=O)[O-])C=C1C)C1CC(C)(C)[NH2+]C(C)(C)C1	REAL300004598095	0	64	0.0	-75.63	462.27	12.25	-63.38
CCCCN(C(=O)CC1=CC(C(=O)[O-])=CS1)C1CC(C)(C)[NH2+]C(C)(C)C1	REAL300004598096	0	58	0.0	-71.76	437.12	10.91	-60.85
CCCCN(C(=O)CC1=CC=C(C(=O)[O-])C(F)=C1)C1CC(C)(C)[NH2+]C(C)(C)C1	REAL300004598097	0	61	0.0	-76.67	450.12	11.78	-64.89
CCCCN(C(=O)[C@H]1[C@@H](C(=O)[O-])C1(C)C)C1CC(C)(C)[NH2+]C(C)(C)C1	REAL300004598098	0	61	0.0	-73.33	424.25	10.33	-63.00
CON(CC1CCOCC1)C(=O)C[N@@H+]1CCCC(C(=O)[O-])C1	REAL300004598743	0	48	0.0	-43.56	349.51	7.00	-36.56
CON(CC1CCOCC1)C(=O)C[N@H+]1CCCC(C(=O)[O-])C1	REAL300004598743	1	48	0.0	-46.06	360.91	7.27	-38.79
C[NH+]1CCC(ONC(=O)C2=CC=CC(OCC(=O)[O-])=C2)CC1	REAL300004598776	0	42	0.0	-86.54	340.91	8.07	-78.47
C[NH+]1CCC(ONC(=O)C2=CC=CC=C2SCC2=C(C(=O)[O-])C=CO2)CC1	REAL300004598777	0	49	0.0	-91.78	406.11	10.72	-81.06
CC(SC1=CC=CC=C1C(=O)NOC1CC[NH+](C)CC1)C(=O)[O-]	REAL300004598778	0	45	0.0	-85.39	364.69	9.54	-75.85
CCOC1=CC(C(=O)NOC2CC[NH+](C)CC2)=CC=C1OCC(=O)[O-]	REAL300004598779	0	49	0.0	-83.69	391.90	8.74	-74.95
C[NH+]1CCC(ONC(=O)CCC2=CC=C(C(=O)[O-])C=C2)CC1	REAL300004598780	0	44	0.0	-83.47	355.89	9.27	-74.20
C[NH+]1CCC(ONC(=O)C=CC2=CC=C(C(=O)[O-])C=C2)CC1	REAL300004598781	0	42	0.0	-83.18	344.35	8.98	-74.20
C[NH+]1CCC(ONC(=O)C2=CC(C(=O)[O-])=CC([N+](=O)[O-])=C2)CC1	REAL300004598783	0	40	0.0	-64.02	337.99	8.46	-55.56
C[NH+]1CCC(ONC(=O)C2=CC(C(=O)[O-])=CC([N+](=O)[O-])=C2)CC1	REAL300004598784	0	40	0.0	-64.02	337.99	8.46	-55.56
CC1=C(C(=O)[O-])C=NN1C1=CC=C(C(=O)NOC2CC[NH+](C)CC2)C=C1	REAL300004598785	0	48	0.0	-84.17	384.82	9.34	-74.83
C[NH+]1CCC(ONC(=O)C2=CC(C(=O)[O-])=NN2C2=CC=CC=C2)CC1	REAL300004598786	0	45	0.0	-77.86	367.76	8.68	-69.18
C[NH+]1CCC(ONC(=O)CCC2=CC=CC=C2C(=O)[O-])CC1	REAL300004598787	0	44	0.0	-77.22	347.35	9.01	-68.21
CC1=CC(C(=O)NOC2CC[NH+](C)CC2)=CC(C)=C1OCC(=O)[O-]	REAL300004598788	0	48	0.0	-80.70	382.61	9.52	-71.18
C[NH+]1CCC(ONC(=O)C2=CC(Br)=CC(C(=O)[O-])=C2)CC1	REAL300004598789	0	38	0.0	-81.18	331.11	8.39	-72.79
C[NH+]1CCC(ONC(=O)C2=CC=CC=C2C2=CC=CC=C2C(=O)[O-])CC1	REAL300004598790	0	48	0.0	-82.23	375.99	10.99	-71.24
C[NH+]1CCC(ONC(=O)C23CCC(C(=O)[O-])(CC2)CC3)CC1	REAL300004598791	0	48	0.0	-79.36	353.38	8.66	-70.70
C[NH+]1CCC(ONC(=O)C2=CC=NC3=C(C(=O)[O-])C=NN32)CC1	REAL300004598792	0	40	0.0	-78.66	331.69	7.10	-71.56
C[NH+]1CCC(ONC(=O)C2=C(CC(=O)[O-])C3=CC=CC=C3N2)CC1	REAL300004598793	0	45	0.0	-87.69	361.98	8.45	-79.24
C[NH+]1CCC(ONC(=O)CC2CCCC3=CC=C(C(=O)[O-])C=C32)CC1	REAL300004598794	0	51	0.0	-77.63	388.73	10.61	-67.02
C[NH+]1CCC(ONC(=O)C2=CC=C(OCC(=O)[O-])C=C2)CC1	REAL300004598795	0	42	0.0	-78.44	340.83	8.07	-70.37
C[NH+]1CCC(ONC(=O)C2=CC=C(C=CC(=O)[O-])C=C2)CC1	REAL300004598797	0	42	0.0	-82.97	341.91	9.08	-73.89
C[NH+]1CCC(ONC(=O)C2=CC=CC=C2CCC(=O)[O-])CC1	REAL300004598798	0	44	0.0	-87.59	344.81	9.16	-78.43
C[NH+]1CCC(ONC(=O)CCCN2C=CC(C(=O)[O-])=N2)CC1	REAL300004598800	0	44	0.0	-100.13	359.51	7.32	-92.81
C[NH+]1CCC(ONC(=O)CC[C@@H]2C[C@H](C(=O)[O-])CO2)CC1	REAL300004598802	0	45	0.0	-80.14	352.64	6.59	-73.55
C[NH+]1CCC(ONC(=O)[C@@H]2C3C=CC(CC3)[C@@H]2C(=O)[O-])CC1	REAL300004598803	0	46	0.0	-58.96	332.92	8.81	-50.15
C[NH+]1CCC(ONC(=O)C2=C(CC(=O)[O-])C3=CC=CC=C3N2)CC1	REAL300004598805	0	45	0.0	-87.69	361.98	8.45	-79.24
C[NH+]1CCC(ONC(=O)C2=CC=C(C(=O)[O-])C=C2Cl)CC1	REAL300004598807	0	38	0.0	-76.68	322.31	8.20	-68.48
COC1=CC(C(=O)[O-])=NC(C(=O)NOC2CC[NH+](C)CC2)=C1	REAL300004598808	0	41	0.0	-63.44	337.67	5.38	-58.06
C[NH+]1CCC(ONC(=O)C2=CC=C(CCC(=O)[O-])C=C2)CC1	REAL300004598809	0	44	0.0	-78.02	353.41	9.37	-68.65
C[NH+]1CCC(ONC(=O)C2CC3(C2)C(C(=O)[O-])C3(F)F)CC1	REAL300004598810	0	42	0.0	-77.61	343.90	8.28	-69.33
C[NH+]1CCC(ONC(=O)C2=CC3=C(SC(C(=O)[O-])=C3)S2)CC1	REAL300004598811	0	38	0.0	-79.15	339.64	8.38	-70.77
COC1=CC(C(=O)[O-])=C(Cl)C(C(=O)NOC2CC[NH+](C)CC2)=C1	REAL300004598812	0	42	0.0	-81.71	347.54	7.37	-74.34
CC1=C(C(=O)[O-])C=CC(F)=C1C(=O)NOC1CC[NH+](C)CC1	REAL300004598813	0	41	0.0	-69.07	333.76	8.12	-60.95
C[NH+]1CCC(ONC(=O)C2=CC3=C(C(=O)[O-])C=CC=C3S2)CC1	REAL300004598814	0	41	0.0	-88.12	344.99	9.09	-79.03
C[NH+]1CCC(ONC(=O)CCC2=CC=CN=C2C(=O)[O-])CC1	REAL300004598815	0	43	0.0	-80.55	343.39	7.24	-73.31
C[NH+]1CCC(ONC(=O)/C=C/C2=CC=C(C(=O)[O-])C=C2)CC1	REAL300004598816	0	42	0.0	-83.17	344.35	8.98	-74.19
C[NH+]1CCC(ONC(=O)C2=CC3=C(N2)C(C(=O)[O-])=CS3)CC1	REAL300004598817	0	39	0.0	-68.54	335.00	6.81	-61.73
C[NH+]1CCC(ONC(=O)C2=CC3=C(C=C(C(=O)[O-])S3)N2)CC1	REAL300004598818	0	39	0.0	-78.72	335.18	6.98	-71.74
C[NH+]1CCC(ONC(=O)C2=CC3=C(N2)C(C(=O)[O-])=CO3)CC1	REAL300004598819	0	39	0.0	-69.87	326.35	5.95	-63.92
C[NH+]1CCC(ONC(=O)C=CC2=CC=C(C(=O)[O-])N=C2)CC1	REAL300004598820	0	41	0.0	-84.27	340.12	7.20	-77.07
C[NH+]1CCC(ONC(=O)C2=CC=CC3=C(C(=O)[O-])C=CC=C23)CC1	REAL300004598821	0	44	0.0	-84.34	345.83	9.74	-74.60
CC1=CC(C(=O)[O-])=CC=C1CC(=O)NOC1CC[NH+](C)CC1	REAL300004598822	0	44	0.0	-92.60	351.61	8.97	-83.63
C[NH+]1CCC(ONC(=O)CC2=CC=C(C(=O)[O-])C(F)=C2)CC1	REAL300004598823	0	41	0.0	-94.18	339.04	8.50	-85.68
C[NH+]1CCC(ONC(=O)C2=C3CCCCC3=C(C(=O)[O-])S2)CC1	REAL300004598824	0	45	0.0	-70.68	358.83	9.27	-61.41
C[NH+]1CCC(ONC(=O)C23CCC(C(=O)[O-])(CC2)CC3)CC1	REAL300004598825	0	48	0.0	-79.36	353.38	8.66	-70.70
CON(CC1=CC=C(Cl)C=C1)C(=O)C[N@@H+]1CCCC(C(=O)[O-])C1	REAL300004599043	0	44	0.0	-43.05	351.83	9.59	-33.46
CON(CC1=CC=C(Cl)C=C1)C(=O)C[N@H+]1CCCC(C(=O)[O-])C1	REAL300004599043	1	44	0.0	-44.09	350.67	9.15	-34.94
CON(C(=O)C[N@@H+]1CCCC(C(=O)[O-])C1)C(C)C1=CC=CC=C1C	REAL300004599152	0	50	0.0	-43.77	363.76	9.60	-34.17
CON(C(=O)C[N@H+]1CCCC(C(=O)[O-])C1)C(C)C1=CC=CC=C1C	REAL300004599152	1	50	0.0	-43.21	364.67	10.05	-33.16
O=C([O-])C1CCC[N@H+](CC(=O)N2CC3=CC=CC=C3CO2)C1	REAL300004599222	0	42	0.0	-43.54	320.15	8.27	-35.27
O=C([O-])C1CCC[N@@H+](CC(=O)N2CC3=CC=CC=C3CO2)C1	REAL300004599222	1	42	0.0	-45.38	326.90	8.70	-36.68
CCON(CC1=CC=CC=C1)C(=O)C[N@@H+]1CCCC(C(=O)[O-])C1	REAL300004599314	0	47	0.0	-43.69	366.51	10.15	-33.54
CCON(CC1=CC=CC=C1)C(=O)C[N@H+]1CCCC(C(=O)[O-])C1	REAL300004599314	1	47	0.0	-45.24	366.98	10.18	-35.06
CCON(CC1CCCCC1)C(=O)C[N@@H+]1CCCC(C(=O)[O-])C1	REAL300004599424	0	53	0.0	-42.87	386.81	10.32	-32.55
CCON(CC1CCCCC1)C(=O)C[N@H+]1CCCC(C(=O)[O-])C1	REAL300004599424	1	53	0.0	-43.46	391.54	10.64	-32.82
C[NH+](C)CCONC(=O)C1=CC=CC=C1SCC1=C(C(=O)[O-])C=CO1	REAL300004599467	0	45	0.0	-82.79	381.59	9.60	-73.19
CC(SC1=CC=CC=C1C(=O)NOCC[NH+](C)C)C(=O)[O-]	REAL300004599468	0	41	0.0	-79.06	338.13	8.34	-70.72
CCOC1=CC(C(=O)NOCC[NH+](C)C)=CC=C1OCC(=O)[O-]	REAL300004599469	0	45	0.0	-78.93	367.37	7.63	-71.30
C[NH+](C)CCONC(=O)C1CCN(S(=O)(=O)C2=CC=C(C(=O)[O-])C=C2)CC1	REAL300004599470	0	52	0.0	-81.98	423.55	6.52	-75.46
CC1=NN(C2=CC=C(C(=O)NOCC[NH+](C)C)C=C2)C(C)=C1CCC(=O)[O-]	REAL300004599472	0	53	0.0	-78.34	424.19	10.32	-68.02
CC1=C(C(=O)[O-])C=NN1C1=CC=C(C(=O)NOCC[NH+](C)C)C=C1	REAL300004599473	0	44	0.0	-79.73	360.30	8.24	-71.49
C[NH+](C)CCONC(=O)C1=CC=C(N2N=CC(C(=O)[O-])=C2C(F)(F)F)C=C1	REAL300004599474	0	44	0.0	-73.31	371.94	8.39	-64.92
C[NH+](C)CCONC(=O)C1CCN(S(=O)(=O)C2=CC=C(C(=O)[O-])O2)CC1	REAL300004599475	0	49	0.0	-85.92	408.30	4.87	-81.05
C[NH+](C)CCONC(=O)C1=CC(C(=O)[O-])=NN1C1=CC=CC=C1	REAL300004599476	0	41	0.0	-85.15	342.94	8.07	-77.08
CC1=CC(C(=O)NOCC[NH+](C)C)=CC(C)=C1OCC(=O)[O-]	REAL300004599477	0	44	0.0	-75.76	360.40	8.51	-67.25
C[NH+](C)CCONC(=O)C1=CC(Br)=CC(C(=O)[O-])=C1	REAL300004599478	0	34	0.0	-74.31	306.59	7.29	-67.02
C[NH+](C)CCONC(=O)C1=CC=CC=C1C1=CC=CC=C1C(=O)[O-]	REAL300004599479	0	44	0.0	-70.92	351.46	9.89	-61.03
C[NH+](C)CCONC(=O)C1=C(CC(=O)[O-])C2=CC=CC=C2N1	REAL300004599480	0	41	0.0	-78.87	337.46	7.34	-71.53
C[NH+](C)CCONC(=O)CC1CCCC2=CC=C(C(=O)[O-])C=C21	REAL300004599481	0	47	0.0	-71.47	364.21	9.50	-61.97
C[NH+](C)CCONC(=O)C1=C(CC(=O)[O-])C2=CC=CC=C2N1	REAL300004599483	0	41	0.0	-78.87	337.46	7.34	-71.53
C[NH+](C)CCONC(=O)C1=CC2=C(SC(C(=O)[O-])=C2)S1	REAL300004599485	0	34	0.0	-74.15	315.12	7.27	-66.88
COC1=CC(C(=O)[O-])=C(Cl)C(C(=O)NOCC[NH+](C)C)=C1	REAL300004599486	0	38	0.0	-74.64	323.02	6.27	-68.37
C[NH+](C)CCONC(=O)C1=CC2=C(C(=O)[O-])C=CC=C2S1	REAL300004599487	0	37	0.0	-79.30	320.47	7.99	-71.31
C[NH+](C)CCONC(=O)C1=CC=CC2=C(C(=O)[O-])C=CC=C12	REAL300004599488	0	40	0.0	-79.40	321.31	8.64	-70.76
C[NH+](C)CCONC(=O)C1=C2CCCCC2=C(C(=O)[O-])S1	REAL300004599489	0	41	0.0	-66.71	334.31	8.16	-58.55
CCC(O)(CCC(F)(F)F)CNC(=O)C[N@@H+]1CCCC(C(=O)[O-])C1	REAL300004599734	0	49	0.0	-48.58	371.56	4.97	-43.61
CCC(O)(CCC(F)(F)F)CNC(=O)C[N@H+]1CCCC(C(=O)[O-])C1	REAL300004599734	1	49	0.0	-50.26	377.16	5.03	-45.23
O=C([O-])C1CCC[N@@H+](CC(=O)NCC2(C3(O)CCC3)CC2)C1	REAL300004599829	0	48	0.0	-47.91	348.55	5.45	-42.46
O=C([O-])C1CCC[N@H+](CC(=O)NCC2(C3(O)CCC3)CC2)C1	REAL300004599829	1	48	0.0	-49.19	354.76	5.47	-43.72
C[C@@H]1CN(C(=O)C[N@@H+]2CCCC(C(=O)[O-])C2)C[C@H]1CS(N)(=O)=O	REAL300004599938	0	48	0.0	-55.12	368.46	2.51	-52.61
C[C@@H]1CN(C(=O)C[N@H+]2CCCC(C(=O)[O-])C2)C[C@H]1CS(N)(=O)=O	REAL300004599938	1	48	0.0	-58.92	373.50	3.06	-55.86
C[C@]12CN(C(=O)C[N@@H+]3CCCC(C(=O)[O-])C3)C[C@H]1[C@H]1C=C[C@@H]2C1	REAL300004600046	0	49	0.0	-42.63	343.59	9.09	-33.54
C[C@]12CN(C(=O)C[N@H+]3CCCC(C(=O)[O-])C3)C[C@H]1[C@H]1C=C[C@@H]2C1	REAL300004600046	1	49	0.0	-46.04	350.94	9.55	-36.49
O=C([O-])C1=CC=C(C(=O)N2CC[NH+](C(C3=CC=CC=C3)C3=CC=CC=C3)CC2)O1	REAL300004600088	1	51	0.0	-58.25	401.99	12.69	-45.56
O=C([O-])C1(C(=O)N2CC[NH+](C(C3=CC=CC=C3)C3=CC=CC=C3)CC2)CC1	REAL300004600089	1	51	0.0	-61.02	393.34	12.54	-48.48
O=C([O-])C1(C(=O)N2CC[NH+](C(C3=CC=CC=C3)C3=CC=CC=C3)CC2)CC1	REAL300004600090	1	51	0.0	-61.02	393.34	12.54	-48.48
CC(C)(CC(=O)[O-])CC(=O)N1CC[NH+](C(C2=CC=CC=C2)C2=CC=CC=C2)CC1	REAL300004600091	1	59	0.0	-73.28	428.18	13.79	-59.49
O=C([O-])[C@@H]1CC[C@H](C(=O)N2CC[NH+](C(C3=CC=CC=C3)C3=CC=CC=C3)CC2)C1	REAL300004600092	1	57	0.0	-81.57	423.25	13.64	-67.93
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CCOC1=CC(C(=O)NCCC[NH+]2CCOCC2)=CC=C1OCC(=O)[O-]	REAL300004605540	1	52	0.0	-84.46	409.47	6.66	-77.80
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O=C([O-])C1=CC(CC(=O)NCCC[NH+]2CCOCC2)=CC=C1	REAL300004605550	1	44	0.0	-86.62	352.08	6.39	-80.23
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O=C([O-])C1=CC=C(CC(=O)NCCC[NH+]2CCOCC2)C=C1	REAL300004605552	1	44	0.0	-89.16	352.07	6.39	-82.77
CC1=NC(C(=O)NCCC[NH+]2CCOCC2)=CC=C1C(=O)[O-]	REAL300004605553	1	43	0.0	-69.12	341.08	4.50	-64.62
O=C([O-])C1=CC(Br)=CC(C(=O)NCCC[NH+]2CCOCC2)=C1	REAL300004605554	1	41	0.0	-81.72	348.69	6.32	-75.40
O=C([O-])CC1=CC=CC(C(=O)NCCC[NH+]2CCOCC2)=C1	REAL300004605555	1	44	0.0	-82.33	349.60	6.47	-75.86
O=C([O-])C1=CC=CC=C1C1=CC=CC=C1C(=O)NCCC[NH+]1CCOCC1	REAL300004605556	1	51	0.0	-75.81	393.56	9.04	-66.77
CC1=COC(CC(=O)[O-])=C1C(=O)NCCC[NH+]1CCOCC1	REAL300004605557	1	44	0.0	-78.99	356.70	5.26	-73.73
O=C(CC1CCC(C(=O)[O-])CC1)NCCC[NH+]1CCOCC1	REAL300004605558	1	50	0.0	-75.60	365.06	6.46	-69.14
O=C([O-])C12CCC(C(=O)NCCC[NH+]3CCOCC3)(CC1)C2	REAL300004605559	1	48	0.0	-86.76	361.37	6.10	-80.66
O=C([O-])C12CCC(C(=O)NCCC[NH+]3CCOCC3)(CC1)CC2	REAL300004605560	1	51	0.0	-80.58	370.96	6.62	-73.96
O=C([O-])C1=C2N=CC=C(C(=O)NCCC[NH+]3CCOCC3)N2N=C1	REAL300004605561	1	43	0.0	-79.34	349.27	5.01	-74.33
O=C([O-])CC1=C(C(=O)NCCC[NH+]2CCOCC2)NC2=CC=CC=C21	REAL300004605562	1	48	0.0	-86.13	379.56	6.42	-79.71
O=C([O-])C1=CC=C2CCCC(CC(=O)NCCC[NH+]3CCOCC3)C2=C1	REAL300004605563	1	54	0.0	-77.01	406.31	8.61	-68.40
O=C([O-])C=CC1=CC=C(C(=O)NCCC[NH+]2CCOCC2)O1	REAL300004605564	1	42	0.0	-70.24	346.96	5.30	-64.94
O=C([O-])C1(C(=O)NCCC[NH+]2CCOCC2)CC2(CCC2)C1	REAL300004605565	1	48	0.0	-58.94	358.54	6.41	-52.53
O=C([O-])COC1=CC=C(C(=O)NCCC[NH+]2CCOCC2)C=C1	REAL300004605566	1	45	0.0	-78.94	358.41	6.00	-72.94
O=C([O-])C1=NN(C2=CC=CC=C2)C(C(=O)NCCC[NH+]2CCOCC2)C1	REAL300004605567	1	50	0.0	-86.52	395.53	6.27	-80.25
C[C@@H]1C[C@H](C(=O)NCCC[NH+]2CCOCC2)O[C@H]1C(=O)[O-]	REAL300004605568	1	45	0.0	-84.36	349.73	5.23	-79.13
O=C([O-])CC1=CC=C(C(=O)NCCC[NH+]2CCOCC2)C=C1	REAL300004605569	1	44	0.0	-75.99	349.58	6.49	-69.50
O=C([O-])C=CC1=CC=C(C(=O)NCCC[NH+]2CCOCC2)C=C1	REAL300004605570	1	45	0.0	-80.56	359.48	7.01	-73.55
O=C(C=CC1=CC(C(=O)[O-])=CO1)NCCC[NH+]1CCOCC1	REAL300004605571	1	42	0.0	-79.06	346.48	5.15	-73.91
O=C([O-])CCC1=CC=CC=C1C(=O)NCCC[NH+]1CCOCC1	REAL300004605572	1	47	0.0	-83.82	362.39	7.24	-76.58
O=C([O-])C1=C(COCC(=O)NCCC[NH+]2CCOCC2)OC=N1	REAL300004605573	1	44	0.0	-87.57	360.17	1.45	-86.12
O=C(C=CC1=CC=C(C(=O)[O-])O1)NCCC[NH+]1CCOCC1	REAL300004605574	1	42	0.0	-74.76	348.01	5.51	-69.25
CC1=CC=C(C(=O)NCCC[NH+]2CCOCC2)C=C1C(=O)[O-]	REAL300004605575	1	44	0.0	-88.43	343.39	6.24	-82.19
CC1=NC=C(C(=O)[O-])C=C1C(=O)NCCC[NH+]1CCOCC1	REAL300004605576	1	43	0.0	-65.38	338.85	4.57	-60.81
O=C([O-])C1=NN(CCCC(=O)NCCC[NH+]2CCOCC2)C=C1	REAL300004605577	1	47	0.0	-97.19	377.09	5.26	-91.93
O=C([O-])CC[C@@H]1CC[C@H](C(=O)NCCC[NH+]2CCOCC2)O1	REAL300004605578	1	48	0.0	-86.86	370.95	5.65	-81.21
O=C(CC[C@@H]1C[C@H](C(=O)[O-])CO1)NCCC[NH+]1CCOCC1	REAL300004605579	1	48	0.0	-78.53	369.69	4.48	-74.05
O=C([O-])[C@H]1C2C=CC(CC2)[C@H]1C(=O)NCCC[NH+]1CCOCC1	REAL300004605580	1	49	0.0	-58.44	357.45	7.03	-51.41
O=C(C[N@H+]1CCCC(C(=O)[O-])C1)NCCCN1CCOCC1	REAL300004605581	0	49	0.0	-46.90	358.51	3.20	-43.70
O=C(C[N@@H+]1CCCC(C(=O)[O-])C1)NCCCN1CCOCC1	REAL300004605581	1	49	0.0	-49.46	360.42	3.64	-45.82
O=C([O-])C1(C(=O)NCCC[NH+]2CCOCC2)CC1C1=CC=CC=C1	REAL300004605582	1	48	0.0	-58.21	367.35	7.74	-50.47
O=C([O-])CC1=C(C(=O)NCCC[NH+]2CCOCC2)NC2=CC=CC=C21	REAL300004605583	1	48	0.0	-86.13	379.56	6.42	-79.71
O=C([O-])C1=CN(CC(=O)NCCC[NH+]2CCOCC2)C2=CC=CC=C12	REAL300004605584	1	48	0.0	-97.73	385.42	7.84	-89.89
CC1=CC=C(C(=O)[O-])C=C1C(=O)NCCC[NH+]1CCOCC1	REAL300004605585	1	44	0.0	-66.66	343.43	6.39	-60.27
CC1=C(C(=O)[O-])C=NC=C1C(=O)NCCC[NH+]1CCOCC1	REAL300004605586	1	43	0.0	-78.94	333.05	4.48	-74.46
CC1=CC(C(=O)[O-])=CC=C1C(=O)NCCC[NH+]1CCOCC1	REAL300004605587	1	44	0.0	-79.15	343.43	6.39	-72.76
O=C([O-])C1=CC=C(C(=O)NCCC[NH+]2CCOCC2)C(Cl)=C1	REAL300004605588	1	41	0.0	-78.04	339.88	6.22	-71.82
O=C([O-])C1CC2(C1)CC(C(=O)NCCC[NH+]1CCOCC1)C2	REAL300004605589	1	48	0.0	-80.76	368.36	6.56	-74.20
COC1=CC(C(=O)[O-])=NC(C(=O)NCCC[NH+]2CCOCC2)=C1	REAL300004605590	1	44	0.0	-63.41	355.25	3.31	-60.10
O=C([O-])CCC1=CC=C(C(=O)NCCC[NH+]2CCOCC2)C=C1	REAL300004605591	1	47	0.0	-78.24	370.98	7.30	-70.94
O=C([O-])C1C(F)(F)C12CC(C(=O)NCCC[NH+]1CCOCC1)C2	REAL300004605592	1	45	0.0	-77.60	361.48	6.21	-71.39
CC1=C(C(=O)NCCC[NH+]2CCOCC2)C=C(C(=O)[O-])S1	REAL300004605593	1	41	0.0	-67.83	337.83	5.56	-62.27
O=C([O-])C1=CC2=C(S1)SC(C(=O)NCCC[NH+]1CCOCC1)=C2	REAL300004605594	1	41	0.0	-79.96	357.22	6.29	-73.67
COC1=CC(C(=O)[O-])=C(Cl)C(C(=O)NCCC[NH+]2CCOCC2)=C1	REAL300004605595	1	45	0.0	-82.00	365.11	5.39	-76.61
CC1=C(C(=O)[O-])C=CC(F)=C1C(=O)NCCC[NH+]1CCOCC1	REAL300004605596	1	44	0.0	-69.60	351.33	6.01	-63.59
O=C([O-])C1=C2C=C(C(=O)NCCC[NH+]3CCOCC3)SC2=CC=C1	REAL300004605597	1	44	0.0	-87.48	362.57	6.98	-80.50
O=C([O-])C1=NC=CC=C1CCC(=O)NCCC[NH+]1CCOCC1	REAL300004605598	1	46	0.0	-78.21	360.54	5.17	-73.04
O=C(/C=C/C1=CC=C(C(=O)[O-])C=C1)NCCC[NH+]1CCOCC1	REAL300004605599	1	45	0.0	-82.59	361.93	6.90	-75.69
O=C([O-])C1(C(=O)NCCC[NH+]2CCOCC2)CC2(CCC2)C1	REAL300004605600	1	48	0.0	-58.94	358.54	6.41	-52.53
O=C([O-])C1=CSC2=C1NC(C(=O)NCCC[NH+]1CCOCC1)=C2	REAL300004605601	1	42	0.0	-69.14	352.57	4.71	-64.43
O=C([O-])C1=CC2=C(C=C(C(=O)NCCC[NH+]3CCOCC3)N2)S1	REAL300004605602	1	42	0.0	-80.46	352.76	4.86	-75.60
O=C([O-])C1=COC2=C1NC(C(=O)NCCC[NH+]1CCOCC1)=C2	REAL300004605603	1	42	0.0	-70.96	343.93	3.86	-67.10
CC1=C(C(=O)[O-])C=CC=C1C(=O)NCCC[NH+]1CCOCC1	REAL300004605604	1	44	0.0	-85.98	337.55	6.26	-79.72
O=C([O-])C1=CC=C(C=CC(=O)NCCC[NH+]2CCOCC2)C=N1	REAL300004605605	1	44	0.0	-83.97	357.70	5.13	-78.84
O=C([O-])[C@H]1[C@@H]2CC[C@@H](O2)[C@H]1C(=O)NCCC[NH+]1CCOCC1	REAL300004605606	1	46	0.0	-70.40	347.46	4.05	-66.35
O=C([O-])C1=CC=CC2=C(C(=O)NCCC[NH+]3CCOCC3)C=CC=C12	REAL300004605607	1	47	0.0	-85.84	363.41	7.78	-78.06
CC1=CC(C(=O)[O-])=CC=C1CC(=O)NCCC[NH+]1CCOCC1	REAL300004605608	1	47	0.0	-90.55	368.78	6.86	-83.69
O=C([O-])C1=CSC(CC(=O)NCCC[NH+]2CCOCC2)=C1	REAL300004605609	1	41	0.0	-86.07	343.62	5.54	-80.53
O=C([O-])C1=CC=C(CC(=O)NCCC[NH+]2CCOCC2)C=C1F	REAL300004605610	1	44	0.0	-92.03	356.62	6.42	-85.61
O=C([O-])C1=C2CCCCC2=C(C(=O)NCCC[NH+]2CCOCC2)S1	REAL300004605611	1	48	0.0	-72.14	376.41	7.25	-64.89
O=C([O-])C12CCC(C(=O)NCCC[NH+]3CCOCC3)(CC1)CC2	REAL300004605612	1	51	0.0	-80.58	370.96	6.62	-73.96
CCOC1=CC=CC=C1N1CCN(C(=O)C[N@@H+]2CCCC(C(=O)[O-])C2)CC1	REAL300004605691	0	56	0.0	-48.59	418.59	8.98	-39.61
CCOC1=CC=CC=C1N1CCN(C(=O)C[N@H+]2CCCC(C(=O)[O-])C2)CC1	REAL300004605691	1	56	0.0	-45.56	411.13	8.54	-37.02
CCN(CC1=CC=NC=C1)C(=O)C[N@@H+]1CCCC(C(=O)[O-])C1	REAL300004605775	0	45	0.0	-48.46	349.09	8.64	-39.82
CCN(CC1=CC=NC=C1)C(=O)C[N@H+]1CCCC(C(=O)[O-])C1	REAL300004605775	1	45	0.0	-49.77	342.90	8.66	-41.11
CC1(C)CC(NC(=O)C2=CC=C(C(=O)[O-])C=C2)CC(C)(C)[NH2+]1	REAL300004605829	0	46	0.0	-75.34	347.11	6.78	-68.56
CC1(C)CC(NC(=O)C2=CC=CC(OCC(=O)[O-])=C2)CC(C)(C)[NH2+]1	REAL300004605830	0	50	0.0	-81.25	378.19	7.06	-74.19
CC1(C)CC(NC(=O)C2=CC=CC(C(=O)[O-])=C2)CC(C)(C)[NH2+]1	REAL300004605831	0	46	0.0	-84.47	347.12	6.78	-77.69
CC1(C)CC(NC(=O)C2=CC=C(C(=O)[O-])S2)CC(C)(C)[NH2+]1	REAL300004605832	0	43	0.0	-68.82	341.41	5.94	-62.88
CC1(C)CC(NC(=O)C2=CC=CC(C(=O)[O-])=N2)CC(C)(C)[NH2+]1	REAL300004605833	0	45	0.0	-64.30	345.23	5.06	-59.24
CC(SC1=CC=CC=C1C(=O)NC1CC(C)(C)[NH2+]C(C)(C)C1)C(=O)[O-]	REAL300004605834	0	53	0.0	-80.83	399.99	8.55	-72.28
CCOC1=CC(C(=O)NC2CC(C)(C)[NH2+]C(C)(C)C2)=CC=C1OCC(=O)[O-]	REAL300004605835	0	57	0.0	-80.37	429.18	7.74	-72.63
CC1(C)CC(NC(=O)CCC2=CC=C(C(=O)[O-])C=C2)CC(C)(C)[NH2+]1	REAL300004605836	0	52	0.0	-78.98	393.18	8.26	-70.72
CC1(C)CC(NC(=O)C2=CC=NC(C(=O)[O-])=C2)CC(C)(C)[NH2+]1	REAL300004605837	0	45	0.0	-86.73	343.20	5.02	-81.71
CC1(C)CC(NC(=O)C=CC2=CC=C(C(=O)[O-])C=C2)CC(C)(C)[NH2+]1	REAL300004605838	0	50	0.0	-78.80	381.63	7.97	-70.83
CC1(C)CC(NC(=O)CNS(=O)(=O)C2=CC=C(C(=O)[O-])C=C2)CC(C)(C)[NH2+]1	REAL300004605839	0	54	0.0	-77.55	425.84	3.17	-74.38
CC1(C)CC(NC(=O)C2=CC(C(=O)[O-])=CC([N+](=O)[O-])=C2)CC(C)(C)[NH2+]1	REAL300004605840	0	48	0.0	-62.76	375.27	7.47	-55.29
CC1(C)CC(NC(=O)C2=CC(C(=O)[O-])=CC([N+](=O)[O-])=C2)CC(C)(C)[NH2+]1	REAL300004605841	0	48	0.0	-62.76	375.27	7.47	-55.29
CC1=C(C(=O)[O-])C=NN1C1=CC=C(C(=O)NC2CC(C)(C)[NH2+]C(C)(C)C2)C=C1	REAL300004605842	0	56	0.0	-80.39	422.08	8.36	-72.03
CC1(C)CC(NC(=O)C2=CC(C(=O)[O-])=NN2C2=CC=CC=C2)CC(C)(C)[NH2+]1	REAL300004605843	0	53	0.0	-88.09	404.84	8.36	-79.73
CC1(C)CC(NC(=O)CCC2=CC=CC=C2C(=O)[O-])CC(C)(C)[NH2+]1	REAL300004605844	0	52	0.0	-71.05	384.58	8.00	-63.05
CC1=CC(C(=O)NC2CC(C)(C)[NH2+]C(C)(C)C2)=CC(C)=C1OCC(=O)[O-]	REAL300004605845	0	56	0.0	-77.24	419.90	8.52	-68.72
CC1(C)CC(NC(=O)CC2=CC=CC(C(=O)[O-])=C2)CC(C)(C)[NH2+]1	REAL300004605846	0	49	0.0	-81.96	371.79	7.44	-74.52
CC1(C)CC(NC(=O)C2CCCC(C(=O)[O-])C2)CC(C)(C)[NH2+]1	REAL300004605847	0	52	0.0	-81.41	372.70	7.00	-74.41
CC1(C)CC(NC(=O)C2=CC=C(C(=O)[O-])N=C2)CC(C)(C)[NH2+]1	REAL300004605848	0	45	0.0	-75.39	342.99	4.99	-70.40
CC1(C)CC(NC(=O)C2=CC=C(C(=O)[O-])C=N2)CC(C)(C)[NH2+]1	REAL300004605849	0	45	0.0	-66.22	344.52	5.06	-61.16
CC1(C)CC(NC(=O)C2=CC=C(C(=O)[O-])C=C2F)CC(C)(C)[NH2+]1	REAL300004605850	0	46	0.0	-75.57	351.63	6.85	-68.72
CC1(C)CC(NC(=O)C2=CN=C(C(=O)[O-])C=N2)CC(C)(C)[NH2+]1	REAL300004605851	0	44	0.0	-68.46	340.11	3.18	-65.28
CC1(C)CC(NC(=O)[C@H]2CC[C@H](C(=O)[O-])CC2)CC(C)(C)[NH2+]1	REAL300004605852	0	52	0.0	-73.82	371.92	7.00	-66.82
CC1(C)CC(NC(=O)C2CCC(C(=O)[O-])CC2)CC(C)(C)[NH2+]1	REAL300004605853	0	52	0.0	-74.51	373.22	7.04	-67.47
CC1(C)CC(NC(=O)CC2=CC=C(C(=O)[O-])C=C2)CC(C)(C)[NH2+]1	REAL300004605854	0	49	0.0	-84.78	371.78	7.46	-77.32
CC1(C)CC(NC(=O)CN2C=C(C(=O)[O-])N=N2)CC(C)(C)[NH2+]1	REAL300004605855	0	45	0.0	-86.57	348.92	3.46	-83.11
CC1=NC(C(=O)NC2CC(C)(C)[NH2+]C(C)(C)C2)=CC=C1C(=O)[O-]	REAL300004605856	0	48	0.0	-66.12	360.79	5.56	-60.56
CC1(C)CC(NC(=O)C2=CC(Br)=CC(C(=O)[O-])=C2)CC(C)(C)[NH2+]1	REAL300004605857	0	46	0.0	-77.26	368.39	7.40	-69.86
CC1(C)CC(NC(=O)C2=CC=C(C(=O)[O-])C=C2)CC(C)(C)[NH2+]1	REAL300004605858	0	46	0.0	-75.34	347.11	6.78	-68.56
CC1(C)CC(NC(=O)C2=CC=CC(CC(=O)[O-])=C2)CC(C)(C)[NH2+]1	REAL300004605859	0	49	0.0	-78.40	369.29	7.54	-70.86
CC1(C)CC(NC(=O)C2=CC=CC=C2C2=CC=CC=C2C(=O)[O-])CC(C)(C)[NH2+]1	REAL300004605860	0	56	0.0	-75.10	413.16	10.16	-64.94
CC1(C)CC(NC(=O)C2=C(CC(=O)[O-])OC=C2)CC(C)(C)[NH2+]1	REAL300004605861	0	46	0.0	-76.96	349.57	5.70	-71.26
CC1=COC(CC(=O)[O-])=C1C(=O)NC1CC(C)(C)[NH2+]C(C)(C)C1	REAL300004605862	0	49	0.0	-59.53	376.43	6.33	-53.20
CC1(C)CC(NC(=O)C2=CC(C(=O)[O-])=CC=N2)CC(C)(C)[NH2+]1	REAL300004605863	0	45	0.0	-73.09	344.70	5.09	-68.00
CC1(C)CC(NC(=O)CC2CCC(C(=O)[O-])CC2)CC(C)(C)[NH2+]1	REAL300004605864	0	55	0.0	-79.40	391.91	7.72	-71.68
CC1(C)CC(NC(=O)C23CCC(C(=O)[O-])(CC2)C3)CC(C)(C)[NH2+]1	REAL300004605865	0	53	0.0	-82.19	380.88	7.15	-75.04
CC1(C)CC(NC(=O)C23CCC(C(=O)[O-])(CC2)CC3)CC(C)(C)[NH2+]1	REAL300004605866	0	56	0.0	-76.75	390.72	7.71	-69.04
CC1(C)CC(NC(=O)C2=CC=NC3=C(C(=O)[O-])C=NN32)CC(C)(C)[NH2+]1	REAL300004605867	0	48	0.0	-77.33	368.99	6.08	-71.25
CC1(C)CC(NC(=O)C2=C(CC(=O)[O-])C3=CC=CC=C3N2)CC(C)(C)[NH2+]1	REAL300004605868	0	53	0.0	-82.27	399.26	7.48	-74.79
CC1(C)CC(NC(=O)CC2CCCC3=CC=C(C(=O)[O-])C=C32)CC(C)(C)[NH2+]1	REAL300004605869	0	59	0.0	-73.43	426.13	9.68	-63.75
CC1=C(C(=O)NC2CC(C)(C)[NH2+]C(C)(C)C2)C=C(C(=O)[O-])O1	REAL300004605870	0	46	0.0	-68.79	350.23	5.94	-62.85
CC1=C(C(=O)[O-])OC(C(=O)NC2CC(C)(C)[NH2+]C(C)(C)C2)=C1	REAL300004605871	0	46	0.0	-65.06	351.47	5.75	-59.31
CC1(C)CC(NC(=O)CN2C=C(C(=O)[O-])C=N2)CC(C)(C)[NH2+]1	REAL300004605872	0	46	0.0	-82.66	353.85	4.95	-77.71
CC1(C)CC(NC(=O)C2=CC=C(C=CC(=O)[O-])O2)CC(C)(C)[NH2+]1	REAL300004605873	0	47	0.0	-67.87	366.66	6.36	-61.51
CC1(C)CC(NC(=O)C2(C(=O)[O-])CC3(CCC3)C2)CC(C)(C)[NH2+]1	REAL300004605874	0	53	0.0	-57.14	378.05	7.50	-49.64
CC1(C)CC(NC(=O)C2=CC=C(OCC(=O)[O-])C=C2)CC(C)(C)[NH2+]1	REAL300004605875	0	50	0.0	-74.79	378.12	7.07	-67.72
CC1(C)CC(NC(=O)C2CC(C(=O)[O-])=NN2C2=CC=CC=C2)CC(C)(C)[NH2+]1	REAL300004605876	0	55	0.0	-82.41	415.44	7.36	-75.05
CC1(C)CC(NC(=O)CCSCC(=O)[O-])CC(C)(C)[NH2+]1	REAL300004605877	0	46	0.0	-72.03	356.94	5.96	-66.07
CC1(C)CC(NC(=O)C2=CC=C(C(=O)[O-])C=N2)CC(C)(C)[NH2+]1	REAL300004605878	0	45	0.0	-66.22	344.52	5.06	-61.16
CN1N=C(C(=O)[O-])C=C1C(=O)NC1CC(C)(C)[NH2+]C(C)(C)C1	REAL300004605879	0	46	0.0	-73.87	349.63	4.44	-69.43
C[C@@H]1C[C@H](C(=O)NC2CC(C)(C)[NH2+]C(C)(C)C2)O[C@H]1C(=O)[O-]	REAL300004605880	0	50	0.0	-80.69	368.99	6.26	-74.43
CC1(C)CC(NC(=O)C2=CC=C(CC(=O)[O-])C=C2)CC(C)(C)[NH2+]1	REAL300004605881	0	49	0.0	-72.08	369.30	7.56	-64.52
CC1(C)CC(NC(=O)C2=CC=C(C=CC(=O)[O-])C=C2)CC(C)(C)[NH2+]1	REAL300004605882	0	50	0.0	-76.57	379.19	8.07	-68.50
CC1(C)CC(NC(=O)C=CC2=CC(C(=O)[O-])=CO2)CC(C)(C)[NH2+]1	REAL300004605883	0	47	0.0	-75.33	366.18	6.23	-69.10
CC1(C)CC(NC(=O)C2=CC=CC=C2CCC(=O)[O-])CC(C)(C)[NH2+]1	REAL300004605884	0	52	0.0	-79.92	382.51	8.33	-71.59
CC1(C)CC(NC(=O)COCC2=C(C(=O)[O-])N=CO2)CC(C)(C)[NH2+]1	REAL300004605885	0	49	0.0	-83.41	379.88	2.51	-80.90
CC1(C)CC(NC(=O)C=CC2=CC=C(C(=O)[O-])O2)CC(C)(C)[NH2+]1	REAL300004605886	0	47	0.0	-71.85	367.72	6.58	-65.27
CC1=CC=C(C(=O)NC2CC(C)(C)[NH2+]C(C)(C)C2)C=C1C(=O)[O-]	REAL300004605887	0	49	0.0	-83.80	363.08	7.32	-76.48
CC1(C)CC(NC(=O)C2=CN=CC(C(=O)[O-])=C2)CC(C)(C)[NH2+]1	REAL300004605888	0	45	0.0	-76.70	342.27	4.98	-71.72
CC1=NC=C(C(=O)[O-])C=C1C(=O)NC1CC(C)(C)[NH2+]C(C)(C)C1	REAL300004605889	0	48	0.0	-63.22	358.54	5.67	-57.55
CC1(C)CC(NC(=O)CN2C=CC(C(=O)[O-])=N2)CC(C)(C)[NH2+]1	REAL300004605890	0	46	0.0	-93.55	353.20	4.93	-88.62
CC1(C)CC(NC(=O)CCCN2C=CC(C(=O)[O-])=N2)CC(C)(C)[NH2+]1	REAL300004605891	0	52	0.0	-92.94	396.79	6.31	-86.63
CC1(C)CC(NC(=O)[C@H]2CC[C@@H](CCC(=O)[O-])O2)CC(C)(C)[NH2+]1	REAL300004605892	0	53	0.0	-82.01	390.75	6.69	-75.32
CC1(C)CC(NC(=O)CC[C@@H]2C[C@H](C(=O)[O-])CO2)CC(C)(C)[NH2+]1	REAL300004605893	0	53	0.0	-72.93	389.31	5.61	-67.32
CC1=C(C(=O)NC2CC(C)(C)[NH2+]C(C)(C)C2)OC(C(=O)[O-])=C1	REAL300004605894	0	46	0.0	-65.00	351.35	5.87	-59.13
CC1(C)CC(NC(=O)[C@@H]2C3C=CC(CC3)[C@@H]2C(=O)[O-])CC(C)(C)[NH2+]1	REAL300004605895	0	54	0.0	-55.30	370.91	8.06	-47.24
CC1(C)CC(NC(=O)[C@H]2CCCC[C@H]2C(=O)[O-])CC(C)(C)[NH2+]1	REAL300004605896	0	52	0.0	-77.16	362.77	7.29	-69.87
CC1(C)CC(NC(=O)CN2CCCC(C(=O)[O-])C2)CC(C)(C)[NH2+]1	REAL300004605897	1	54	0.0	-72.29	386.34	4.82	-67.47
CC1(C)CC(NC(=O)C2(C(=O)[O-])CC2C2=CC=CC=C2)CC(C)(C)[NH2+]1	REAL300004605898	0	53	0.0	-60.44	389.16	8.77	-51.67
CC1(C)CC(NC(=O)C2=C(CC(=O)[O-])C3=CC=CC=C3N2)CC(C)(C)[NH2+]1	REAL300004605899	0	53	0.0	-82.27	399.26	7.48	-74.79
CC1(C)CC(NC(=O)CN2C=C(C(=O)[O-])C3=CC=CC=C32)CC(C)(C)[NH2+]1	REAL300004605900	0	53	0.0	-93.86	405.15	8.90	-84.96
CC1(C)CC(NC(=O)C2CC3(CC3C(=O)[O-])C2)CC(C)(C)[NH2+]1	REAL300004605901	0	50	0.0	-67.85	369.49	7.15	-60.70
CC(C)[C@@]1(C(=O)[O-])C[C@@H]1C(=O)NC1CC(C)(C)[NH2+]C(C)(C)C1	REAL300004605902	0	52	0.0	-81.10	376.82	7.96	-73.14
CC1=CC=C(C(=O)[O-])C=C1C(=O)NC1CC(C)(C)[NH2+]C(C)(C)C1	REAL300004605903	0	49	0.0	-65.15	363.16	7.45	-57.70
CC1(C)CC(NC(=O)C2=C(C(=O)[O-])SC=C2)CC(C)(C)[NH2+]1	REAL300004605904	0	43	0.0	-82.59	335.58	6.69	-75.90
CC1=C(C(=O)[O-])C=NC=C1C(=O)NC1CC(C)(C)[NH2+]C(C)(C)C1	REAL300004605905	0	48	0.0	-74.75	352.75	5.55	-69.20
CC1=CC(C(=O)[O-])=CC=C1C(=O)NC1CC(C)(C)[NH2+]C(C)(C)C1	REAL300004605906	0	49	0.0	-75.34	363.11	7.45	-67.89
CC1(C)CC(NC(=O)C2=CC=C(C(=O)[O-])C=C2Cl)CC(C)(C)[NH2+]1	REAL300004605907	0	46	0.0	-73.96	359.59	7.28	-66.68
CC1(C)CC(NC(=O)C2CC3(CC(C(=O)[O-])C3)C2)CC(C)(C)[NH2+]1	REAL300004605908	0	53	0.0	-76.57	388.09	7.66	-68.91
COC1=CC(C(=O)[O-])=NC(C(=O)NC2CC(C)(C)[NH2+]C(C)(C)C2)=C1	REAL300004605909	0	49	0.0	-62.35	374.97	4.37	-57.98
CN1C(C(=O)[O-])=CC=C1C(=O)NC1CC(C)(C)[NH2+]C(C)(C)C1	REAL300004605910	0	47	0.0	-75.41	350.04	5.98	-69.43
CC1(C)CC(NC(=O)C2=CC=C(CCC(=O)[O-])C=C2)CC(C)(C)[NH2+]1	REAL300004605911	0	52	0.0	-74.06	390.70	8.36	-65.70
CC1=NNC(C(=O)NC2CC(C)(C)[NH2+]C(C)(C)C2)=C1C(=O)[O-]	REAL300004605912	0	46	0.0	-77.77	342.66	4.58	-73.19
CC1(C)CC(NC(=O)C2CC3(C2)C(C(=O)[O-])C3(F)F)CC(C)(C)[NH2+]1	REAL300004605913	0	50	0.0	-73.24	381.18	7.27	-65.97
CC1(C)CC(NC(=O)C2=CSC(C(=O)[O-])=N2)CC(C)(C)[NH2+]1	REAL300004605914	0	42	0.0	-61.87	336.77	3.94	-57.93
CC1=C(C(=O)NC2CC(C)(C)[NH2+]C(C)(C)C2)C=C(C(=O)[O-])S1	REAL300004605915	0	46	0.0	-65.96	356.26	6.62	-59.34
CC1(C)CC(NC(=O)C2=CC3=C(SC(C(=O)[O-])=C3)S2)CC(C)(C)[NH2+]1	REAL300004605916	0	46	0.0	-75.96	376.91	7.38	-68.58
COC1=CC(C(=O)[O-])=C(Cl)C(C(=O)NC2CC(C)(C)[NH2+]C(C)(C)C2)=C1	REAL300004605917	0	50	0.0	-77.52	384.83	6.46	-71.06
CC1=C(C(=O)[O-])C=CC(F)=C1C(=O)NC1CC(C)(C)[NH2+]C(C)(C)C1	REAL300004605918	0	49	0.0	-69.54	375.06	7.21	-62.33
CC1(C)CC(NC(=O)C2=CC3=C(C(=O)[O-])C=CC=C3S2)CC(C)(C)[NH2+]1	REAL300004605919	0	49	0.0	-83.17	382.29	8.05	-75.12
CC1(C)CC(NC(=O)CCC2=CC=CN=C2C(=O)[O-])CC(C)(C)[NH2+]1	REAL300004605920	0	51	0.0	-77.63	380.71	6.24	-71.39
CC1(C)CC(NC(=O)C23CC(C(=O)[O-])(C2)CO3)CC(C)(C)[NH2+]1	REAL300004605921	0	48	0.0	-68.97	356.64	4.34	-64.63
CC1(C)CC(NC(=O)/C=C/C2=CC=C(C(=O)[O-])C=C2)CC(C)(C)[NH2+]1	REAL300004605922	0	50	0.0	-78.84	381.63	7.97	-70.87
CC1(C)CC(NC(=O)C2(C(=O)[O-])CC3(CCC3)C2)CC(C)(C)[NH2+]1	REAL300004605923	0	53	0.0	-57.14	378.05	7.50	-49.64
CN1N=CC(C(=O)[O-])=C1C(=O)NC1CC(C)(C)[NH2+]C(C)(C)C1	REAL300004605924	0	46	0.0	-73.36	353.18	4.19	-69.17
CC1(C)CC(NC(=O)C2=CC3=C(N2)C(C(=O)[O-])=CS3)CC(C)(C)[NH2+]1	REAL300004605925	0	47	0.0	-66.98	372.29	5.79	-61.19
CC1(C)CC(NC(=O)C2=CC3=C(C=C(C(=O)[O-])S3)N2)CC(C)(C)[NH2+]1	REAL300004605926	0	47	0.0	-76.59	372.47	5.93	-70.66
CC1(C)CC(NC(=O)C2=CC3=C(N2)C(C(=O)[O-])=CO3)CC(C)(C)[NH2+]1	REAL300004605927	0	47	0.0	-68.35	363.64	4.93	-63.42
CC1=C(C(=O)[O-])C=CC=C1C(=O)NC1CC(C)(C)[NH2+]C(C)(C)C1	REAL300004605928	0	49	0.0	-81.28	357.27	7.34	-73.94
CC1(C)CC(NC(=O)C=CC2=CC=C(C(=O)[O-])N=C2)CC(C)(C)[NH2+]1	REAL300004605929	0	49	0.0	-80.25	377.40	6.19	-74.06
CC1(C)CC(NC(=O)C2=CC(C(=O)[O-])=CS2)CC(C)(C)[NH2+]1	REAL300004605930	0	43	0.0	-79.51	340.22	5.80	-73.71
CC1(C)CC(NC(=O)[C@@H]2[C@H]3CC[C@H](O3)[C@@H]2C(=O)[O-])CC(C)(C)[NH2+]1	REAL300004605931	0	51	0.0	-72.01	366.95	5.29	-66.72
CC1(C)CC(NC(=O)C2=CC=CC3=C(C(=O)[O-])C=CC=C23)CC(C)(C)[NH2+]1	REAL300004605932	0	52	0.0	-81.71	383.12	8.85	-72.86
CC(C)[C@]1(C(=O)NC2CC(C)(C)[NH2+]C(C)(C)C2)C[C@H]1C(=O)[O-]	REAL300004605933	0	52	0.0	-62.92	376.45	6.89	-56.03
CC1=CC(C(=O)[O-])=CC=C1CC(=O)NC1CC(C)(C)[NH2+]C(C)(C)C1	REAL300004605934	0	52	0.0	-86.23	388.49	7.91	-78.32
CC1(C)CC(NC(=O)CC2=CC(C(=O)[O-])=CS2)CC(C)(C)[NH2+]1	REAL300004605935	0	46	0.0	-81.52	363.32	6.61	-74.91
CC1(C)CC(NC(=O)CC2=CC=C(C(=O)[O-])C(F)=C2)CC(C)(C)[NH2+]1	REAL300004605936	0	49	0.0	-87.63	376.34	7.47	-80.16
CC1(C)CC(NC(=O)C2=C3CCCCC3=C(C(=O)[O-])S2)CC(C)(C)[NH2+]1	REAL300004605937	0	53	0.0	-69.71	396.12	8.31	-61.40
CC1(C)CC(NC(=O)C23CCC(C(=O)[O-])(CC2)CC3)CC(C)(C)[NH2+]1	REAL300004605938	0	56	0.0	-76.75	390.72	7.71	-69.04
C[NH+](C)CCCNC(=O)C1CCCN1S(=O)(=O)C1=CC=C(C(=O)[O-])O1	REAL300004605939	0	48	0.0	-80.21	398.97	4.93	-75.28
C[NH+](C)CCCNC(=O)C1=CC=CC=C1SCC1=C(C(=O)[O-])C=CO1	REAL300004605940	0	47	0.0	-87.57	390.79	9.28	-78.29
CC(SC1=CC=CC=C1C(=O)NCCC[NH+](C)C)C(=O)[O-]	REAL300004605941	0	43	0.0	-83.76	347.25	8.01	-75.75
CCOC1=CC(C(=O)NCCC[NH+](C)C)=CC=C1OCC(=O)[O-]	REAL300004605942	0	47	0.0	-82.24	376.57	7.21	-75.03
C[NH+](C)CCCNC(=O)C1CCN(S(=O)(=O)C2=CC=C(C(=O)[O-])C=C2)CC1	REAL300004605943	0	54	0.0	-83.89	432.74	6.13	-77.76
C[NH+](C)CCCNC(=O)C1CCN(S(=O)(=O)C2=CC=CC=C2C(=O)[O-])CC1	REAL300004605944	0	54	0.0	-103.35	424.74	7.30	-96.05
C[NH+](C)CCCNC(=O)CNS(=O)(=O)C1=CC=C(C(=O)[O-])C=C1	REAL300004605945	0	44	0.0	-79.10	373.23	2.64	-76.46
CC1=NN(C2=CC=C(C(=O)NCCC[NH+](C)C)C=C2)C(C)=C1CCC(=O)[O-]	REAL300004605946	0	55	0.0	-81.22	433.40	9.88	-71.34
CC1=C(C(=O)[O-])C=NN1C1=CC=C(C(=O)NCCC[NH+](C)C)C=C1	REAL300004605947	0	46	0.0	-82.45	369.49	7.82	-74.63
C[NH+](C)CCCNC(=O)C1=CC=C(N2N=CC(C(=O)[O-])=C2C(F)(F)F)C=C1	REAL300004605948	0	46	0.0	-75.72	381.14	7.96	-67.76
C[NH+](C)CCCNC(=O)C1CCN(S(=O)(=O)C2=CC=C(C(=O)[O-])O2)CC1	REAL300004605949	0	51	0.0	-89.00	417.50	4.48	-84.52
C[NH+](C)CCCNC(=O)C1=CC(C(=O)[O-])=NN1C1=CC=CC=C1	REAL300004605950	0	43	0.0	-92.58	352.14	7.85	-84.73
CC1=CC(C(=O)NCCC[NH+](C)C)=CC(C)=C1OCC(=O)[O-]	REAL300004605951	0	46	0.0	-79.11	369.59	8.08	-71.03
C[NH+](C)CCCNC(=O)C1=CC(Br)=CC(C(=O)[O-])=C1	REAL300004605952	0	36	0.0	-79.70	315.79	6.85	-72.85
C[NH+](C)CCCNC(=O)C1=CC=CC=C1C1=CC=CC=C1C(=O)[O-]	REAL300004605953	0	46	0.0	-75.64	360.67	9.59	-66.05
C[NH+](C)CCCNC(=O)C1=C(CC(=O)[O-])C2=CC=CC=C2N1	REAL300004605954	0	43	0.0	-84.61	346.65	6.97	-77.64
C[NH+](C)CCCNC(=O)CC1CCCC2=CC=C(C(=O)[O-])C=C21	REAL300004605955	0	49	0.0	-75.13	373.41	9.15	-65.98
C[NH+](C)CCCNC(=O)C1CC(C(=O)[O-])=NN1C1=CC=CC=C1	REAL300004605956	0	45	0.0	-85.13	362.83	6.84	-78.29
C[NH+](C)CCCNC(=O)C1=C(CC(=O)[O-])C2=CC=CC=C2N1	REAL300004605957	0	43	0.0	-84.61	346.65	6.97	-77.64
C[NH+](C)CCCNC(=O)CN1C=C(C(=O)[O-])C2=CC=CC=C21	REAL300004605958	0	43	0.0	-95.63	352.53	8.38	-87.25
C[NH+](C)CCCNC(=O)C1=CC2=C(SC(C(=O)[O-])=C2)S1	REAL300004605959	0	36	0.0	-77.78	324.31	6.84	-70.94
COC1=CC(C(=O)[O-])=C(Cl)C(C(=O)NCCC[NH+](C)C)=C1	REAL300004605960	0	40	0.0	-80.04	332.21	5.94	-74.10
C[NH+](C)CCCNC(=O)C1=CC2=C(C(=O)[O-])C=CC=C2S1	REAL300004605961	0	39	0.0	-85.75	329.67	7.53	-78.22
C[NH+](C)CCCNC(=O)C1=CC=CC2=C(C(=O)[O-])C=CC=C12	REAL300004605962	0	42	0.0	-83.62	330.51	8.33	-75.29
C[NH+](C)CCCNC(=O)C1=C2CCCCC2=C(C(=O)[O-])S1	REAL300004605963	0	43	0.0	-70.31	343.51	7.80	-62.51
C[NH+](C)CCNC(=O)C1CCCN1S(=O)(=O)C1=CC=C(C(=O)[O-])O1	REAL300004605964	0	45	0.0	-69.97	377.36	3.97	-66.00
C[NH+](C)CCNC(=O)C1=CC=CC=C1SCC1=C(C(=O)[O-])C=CO1	REAL300004605965	0	44	0.0	-85.09	369.29	8.49	-76.60
CCOC1=CC(C(=O)NCC[NH+](C)C)=CC=C1OCC(=O)[O-]	REAL300004605966	0	44	0.0	-82.13	355.07	6.42	-75.71
C[NH+](C)CCNC(=O)C1CCN(S(=O)(=O)C2=CC=C(C(=O)[O-])C=C2)CC1	REAL300004605967	0	51	0.0	-82.39	411.24	5.34	-77.05
C[NH+](C)CCNC(=O)C1CCN(S(=O)(=O)C2=CC=CC=C2C(=O)[O-])CC1	REAL300004605968	0	51	0.0	-102.46	403.24	6.53	-95.93
C[NH+](C)CCNC(=O)CNS(=O)(=O)C1=CC=C(C(=O)[O-])C=C1	REAL300004605969	0	41	0.0	-78.82	351.73	1.85	-76.97
CC1=NN(C2=CC=C(C(=O)NCC[NH+](C)C)C=C2)C(C)=C1CCC(=O)[O-]	REAL300004605970	0	52	0.0	-81.36	411.91	9.10	-72.26
CC1=C(C(=O)[O-])C=NN1C1=CC=C(C(=O)NCC[NH+](C)C)C=C1	REAL300004605971	0	43	0.0	-82.80	347.99	7.03	-75.77
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CC[NH+](CC)CCCC(C)NC(=O)C=CC1=CC=C(C(=O)[O-])C=C1	REAL300004607127	0	52	0.0	-77.40	401.51	10.32	-67.08
CC[NH+](CC)CCCC(C)NC(=O)CNS(=O)(=O)C1=CC=C(C(=O)[O-])C=C1	REAL300004607128	0	56	0.0	-72.74	450.19	5.81	-66.93
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CC[NH+](CC)CCCC(C)NC(=O)C1=CC(C(=O)[O-])=CC([N+](=O)[O-])=C1	REAL300004607130	0	50	0.0	-74.34	395.15	9.79	-64.55
CC[NH+](CC)CCCC(C)NC(=O)C1=CC=C(N2N=CC(C(=O)[O-])=C2C)C=C1	REAL300004607131	0	58	0.0	-79.43	441.99	10.69	-68.74
CC[NH+](CC)CCCC(C)NC(=O)C1=CC(C(=O)[O-])=NN1C1=CC=CC=C1	REAL300004607132	0	55	0.0	-86.86	411.65	10.40	-76.46
CC[NH+](CC)CCCC(C)NC(=O)CCC1=CC=CC=C1C(=O)[O-]	REAL300004607133	0	54	0.0	-62.88	404.24	10.34	-52.54
CC[NH+](CC)CCCC(C)NC(=O)C1=CC(C)=C(OCC(=O)[O-])C(C)=C1	REAL300004607134	0	58	0.0	-75.53	442.08	10.96	-64.57
CC[NH+](CC)CCCC(C)NC(=O)CC1=CC=CC(C(=O)[O-])=C1	REAL300004607135	0	51	0.0	-87.57	391.67	9.80	-77.77
CC[NH+](CC)CCCC(C)NC(=O)C1CCCC(C(=O)[O-])C1	REAL300004607136	0	54	0.0	-85.50	386.57	9.21	-76.29
CC[NH+](CC)CCCC(C)NC(=O)C1=CC=C(C(=O)[O-])N=C1	REAL300004607137	0	47	0.0	-71.65	367.34	7.62	-64.03
CC[NH+](CC)CCCC(C)NC(=O)C1=CC=C(C(=O)[O-])C=N1	REAL300004607138	0	47	0.0	-62.00	368.87	7.69	-54.31
CC[NH+](CC)CCCC(C)NC(=O)CC(C)(C)CC(=O)[O-]	REAL300004607139	0	53	0.0	-72.80	376.15	8.55	-64.25
CC[NH+](CC)CCCC(C)NC(=O)C1=CC=C(C(=O)[O-])C=C1F	REAL300004607140	0	48	0.0	-73.38	375.98	9.48	-63.90
CC[NH+](CC)CCCC(C)NC(=O)C1=CN=C(C(=O)[O-])C=N1	REAL300004607141	0	46	0.0	-65.12	359.98	5.55	-59.57
CC[NH+](CC)CCCC(C)NC(=O)[C@H]1CC[C@H](C(=O)[O-])CC1	REAL300004607142	0	54	0.0	-72.93	393.08	9.36	-63.57
CC[NH+](CC)CCCC(C)NC(=O)C1CCC(C(=O)[O-])CC1	REAL300004607143	0	54	0.0	-84.54	386.59	9.22	-75.32
CC[NH+](CC)CCCC(C)NC(=O)CC1=CC=C(C(=O)[O-])C=C1	REAL300004607144	0	51	0.0	-86.19	391.66	9.80	-76.39
CC[NH+](CC)CCCC(C)NC(=O)CN1C=C(C(=O)[O-])N=N1	REAL300004607145	0	47	0.0	-86.90	373.28	6.08	-80.82
CC[NH+](CC)CCCC(C)NC(=O)C1=CC=C(C(=O)[O-])C(C)=N1	REAL300004607146	0	50	0.0	-62.95	380.81	7.90	-55.05
CC[NH+](CC)CCCC(C)NC(=O)C1=CC(Br)=CC(C(=O)[O-])=C1	REAL300004607147	0	48	0.0	-76.69	388.27	9.74	-66.95
CC[NH+](CC)CCCC(C)NC(=O)C1=CC=C(C(=O)[O-])C=C1	REAL300004607148	0	48	0.0	-72.69	366.98	9.14	-63.55
CC[NH+](CC)CCCC(C)NC(=O)C1=CC=CC(CC(=O)[O-])=C1	REAL300004607149	0	51	0.0	-79.44	393.65	10.18	-69.26
CC[NH+](CC)CCCC(C)NC(=O)C1=CC=CC=C1C1=CC=CC=C1C(=O)[O-]	REAL300004607150	0	58	0.0	-79.81	437.63	12.74	-67.07
CC[NH+](CC)CCCC(C)NC(=O)C1=C(CC(=O)[O-])OC=C1	REAL300004607151	0	48	0.0	-80.04	369.42	8.04	-72.00
CC[NH+](CC)CCCC(C)NC(=O)C1=CC(C(=O)[O-])=CC=N1	REAL300004607152	0	47	0.0	-71.85	364.59	7.42	-64.43
CC[NH+](CC)CCCC(C)NC(=O)CC1CCC(C(=O)[O-])CC1	REAL300004607153	0	57	0.0	-74.46	404.66	9.87	-64.59
CC[NH+](CC)CCCC(C)NC(=O)C12CCC(C(=O)[O-])(CC1)C2	REAL300004607154	0	55	0.0	-82.92	400.95	9.52	-73.40
CC[NH+](CC)CCCC(C)NC(=O)C12CCC(C(=O)[O-])(CC1)CC2	REAL300004607155	0	58	0.0	-74.86	415.02	10.31	-64.55
CC[NH+](CC)CCCC(C)NC(=O)CC(C)(C)CC(=O)[O-]	REAL300004607156	0	53	0.0	-72.80	376.15	8.55	-64.25
CC[NH+](CC)CCCC(C)NC(=O)C1=CC=NC2=C(C(=O)[O-])C=NN21	REAL300004607157	0	50	0.0	-71.36	388.85	8.42	-62.94
CC[NH+](CC)CCCC(C)NC(=O)C1=C(CC(=O)[O-])C2=CC=CC=C2N1	REAL300004607158	0	55	0.0	-85.33	423.61	10.11	-75.22
CC[NH+](CC)CCCC(C)NC(=O)CC1CCCC2=CC=C(C(=O)[O-])C=C21	REAL300004607159	0	61	0.0	-74.03	450.21	12.31	-61.72
CC[NH+](CC)CCCC(C)NC(=O)C1=C(C)OC(C(=O)[O-])=C1	REAL300004607160	0	48	0.0	-64.32	370.12	8.28	-56.04
CC[NH+](CC)CCCC(C)NC(=O)C1=CC(C)=C(C(=O)[O-])O1	REAL300004607161	0	48	0.0	-59.94	371.34	8.11	-51.83
CC[NH+](CC)CCCC(C)NC(=O)CN1C=C(C(=O)[O-])C=N1	REAL300004607162	0	48	0.0	-82.89	378.21	7.56	-75.33
CC[NH+](CC)CCCC(C)NC(=O)C1=CC=C(C=CC(=O)[O-])O1	REAL300004607163	0	49	0.0	-63.44	386.54	8.72	-54.72
CC[NH+](CC)CCCC(C)NC(=O)C1(C(=O)[O-])CC2(CCC2)C1	REAL300004607164	0	55	0.0	-47.57	398.15	9.82	-37.75
CC[NH+](CC)CCCC(C)NC(=O)C1=CC=C(OCC(=O)[O-])C=C1	REAL300004607165	0	52	0.0	-72.97	402.46	9.70	-63.27
CC[NH+](CC)CCCC(C)NC(=O)C1CC(C(=O)[O-])=NN1C1=CC=CC=C1	REAL300004607166	0	57	0.0	-88.31	439.76	9.98	-78.33
CC[NH+](CC)CCCC(C)NC(=O)CCSCC(=O)[O-]	REAL300004607167	0	48	0.0	-70.89	376.82	8.32	-62.57
CC[NH+](CC)CCCC(C)NC(=O)C1=CC=C(C(=O)[O-])C=N1	REAL300004607168	0	47	0.0	-62.00	368.87	7.69	-54.31
CC[NH+](CC)CCCC(C)NC(=O)C1=CC(C(=O)[O-])=NN1C	REAL300004607169	0	48	0.0	-68.60	372.76	7.09	-61.51
CC[NH+](CC)CCCC(C)NC(=O)[C@H]1C[C@@H](C)[C@H](C(=O)[O-])O1	REAL300004607170	0	52	0.0	-77.16	393.82	8.91	-68.25
CC[NH+](CC)CCCC(C)NC(=O)C(C)(C)CCC(=O)[O-]	REAL300004607171	0	53	0.0	-79.43	384.96	8.67	-70.76
CC[NH+](CC)CCCC(C)NC(=O)C1=CC=C(CC(=O)[O-])C=C1	REAL300004607172	0	51	0.0	-68.20	393.64	10.19	-58.01
CC[NH+](CC)CCCC(C)NC(=O)C1=CC=C(C=CC(=O)[O-])C=C1	REAL300004607173	0	52	0.0	-77.99	399.07	10.43	-67.56
CC[NH+](CC)CCCC(C)NC(=O)C=CC1=CC(C(=O)[O-])=CO1	REAL300004607174	0	49	0.0	-74.14	386.06	8.59	-65.55
CC[NH+](CC)CCCC(C)NC(=O)C1=CC=CC=C1CCC(=O)[O-]	REAL300004607175	0	54	0.0	-79.87	406.32	10.90	-68.97
CC[NH+](CC)CCCC(C)NC(=O)C=CC1=CC=C(C(=O)[O-])O1	REAL300004607176	0	49	0.0	-68.29	387.60	8.95	-59.34
CC[NH+](CC)CCCC(C)NC(=O)C1=CC=C(C)C(C(=O)[O-])=C1	REAL300004607177	0	51	0.0	-84.28	383.13	9.69	-74.59
CC[NH+](CC)CCCC(C)NC(=O)C1=CN=CC(C(=O)[O-])=C1	REAL300004607178	0	47	0.0	-75.67	366.62	7.62	-68.05
CC[NH+](CC)CCCC(C)NC(=O)C1=CC(C(=O)[O-])=CN=C1C	REAL300004607179	0	50	0.0	-57.28	378.53	7.97	-49.31
CC[NH+](CC)CCCC(C)NC(=O)CN1C=CC(C(=O)[O-])=N1	REAL300004607180	0	48	0.0	-98.18	373.05	7.29	-90.89
CC[NH+](CC)CCCC(C)NC(=O)CCCN1C=CC(C(=O)[O-])=N1	REAL300004607181	0	54	0.0	-92.62	421.15	8.96	-83.66
CC[NH+](CC)CCCC(C)NC(=O)[C@H]1CC[C@@H](CCC(=O)[O-])O1	REAL300004607182	0	55	0.0	-83.98	414.99	9.37	-74.61
CC[NH+](CC)CCCC(C)NC(=O)CC[C@@H]1C[C@H](C(=O)[O-])CO1	REAL300004607183	0	55	0.0	-72.89	409.80	7.94	-64.95
CC[NH+](CC)CCCC(C)NC(=O)C1=C(C)C=C(C(=O)[O-])O1	REAL300004607184	0	48	0.0	-59.85	371.23	8.21	-51.64
CC[NH+](CC)CCCC(C)NC(=O)[C@@H]1C2C=CC(CC2)[C@@H]1C(=O)[O-]	REAL300004607185	0	56	0.0	-58.78	393.15	10.59	-48.19
CC[NH+](CC)CCCC(C)NC(=O)[C@H]1CCCC[C@H]1C(=O)[O-]	REAL300004607186	0	54	0.0	-82.94	380.37	9.88	-73.06
CC[NH+](CC)CCCC(C)NC(=O)CN1CCCC(C(=O)[O-])C1	REAL300004607187	1	56	0.0	-69.69	410.64	7.44	-62.25
CC[NH+](CC)CCCC(C)NC(=O)C1(C(=O)[O-])CC1C1=CC=CC=C1	REAL300004607188	0	55	0.0	-46.68	411.46	11.24	-35.44
CC[NH+](CC)CCCC(C)NC(=O)C1=C(CC(=O)[O-])C2=CC=CC=C2N1	REAL300004607189	0	55	0.0	-85.33	423.61	10.11	-75.22
CC[NH+](CC)CCCC(C)NC(=O)CN1C=C(C(=O)[O-])C2=CC=CC=C21	REAL300004607190	0	55	0.0	-97.59	429.49	11.55	-86.04
CC[NH+](CC)CCCC(C)NC(=O)C1CC2(CC2C(=O)[O-])C1	REAL300004607191	0	52	0.0	-82.46	389.77	9.49	-72.97
CC[NH+](CC)CCCC(C)NC(=O)[C@H]1C[C@]1(C(=O)[O-])C(C)C	REAL300004607192	0	54	0.0	-84.18	404.37	10.31	-73.87
CC[NH+](CC)CCCC(C)NC(=O)C1=CC(C(=O)[O-])=CC=C1C	REAL300004607193	0	51	0.0	-58.95	387.02	10.08	-48.87
CC[NH+](CC)CCCC(C)NC(=O)C1=C(C(=O)[O-])SC=C1	REAL300004607194	0	45	0.0	-75.77	360.37	9.25	-66.52
CC[NH+](CC)CCCC(C)NC(=O)C1=CN=CC(C(=O)[O-])=C1C	REAL300004607195	0	50	0.0	-72.58	372.41	7.88	-64.70
CC[NH+](CC)CCCC(C)NC(=O)C1=CC=C(C(=O)[O-])C=C1C	REAL300004607196	0	51	0.0	-72.56	383.12	9.80	-62.76
CC[NH+](CC)CCCC(C)NC(=O)C1=CC=C(C(=O)[O-])C=C1Cl	REAL300004607197	0	48	0.0	-71.52	383.94	9.91	-61.61
CC[NH+](CC)CCCC(C)NC(=O)C1CC2(CC(C(=O)[O-])C2)C1	REAL300004607198	0	55	0.0	-75.97	412.42	10.27	-65.70
CC[NH+](CC)CCCC(C)NC(=O)C1=CC(OC)=CC(C(=O)[O-])=N1	REAL300004607199	0	51	0.0	-55.76	399.31	7.02	-48.74
CC[NH+](CC)CCCC(C)NC(=O)C1=CC=C(C(=O)[O-])N1C	REAL300004607200	0	49	0.0	-73.71	369.57	8.34	-65.37
CC[NH+](CC)CCCC(C)NC(=O)C1=CC=C(CCC(=O)[O-])C=C1	REAL300004607201	0	54	0.0	-72.41	410.57	10.71	-61.70
CC[NH+](CC)CCCC(C)NC(=O)C1=C(C(=O)[O-])C(C)=NN1	REAL300004607202	0	48	0.0	-77.62	366.99	7.22	-70.40
CC[NH+](CC)CCCC(C)NC(=O)C1=CSC(C(=O)[O-])=N1	REAL300004607203	0	44	0.0	-55.61	356.66	6.26	-49.35
CC[NH+](CC)CCCC(C)NC(=O)C1=C(C)SC(C(=O)[O-])=C1	REAL300004607204	0	48	0.0	-60.26	381.89	9.26	-51.00
CC[NH+](CC)CCCC(C)NC(=O)C1=CC2=C(SC(C(=O)[O-])=C2)S1	REAL300004607205	0	48	0.0	-74.57	396.80	9.72	-64.85
CC[NH+](CC)CCCC(C)NC(=O)C1=CC(OC)=CC(C(=O)[O-])=C1Cl	REAL300004607206	0	52	0.0	-76.96	404.70	8.81	-68.15
CC[NH+](CC)CCCC(C)NC(=O)C1=C(F)C=CC(C(=O)[O-])=C1C	REAL300004607207	0	51	0.0	-60.69	391.06	9.40	-51.29
CC[NH+](CC)CCCC(C)NC(=O)C1=CC2=C(C(=O)[O-])C=CC=C2S1	REAL300004607208	0	51	0.0	-83.35	406.63	10.67	-72.68
CC[NH+](CC)CCCC(C)NC(=O)CCC1=CC=CN=C1C(=O)[O-]	REAL300004607209	0	53	0.0	-65.96	404.38	8.85	-57.11
CC[NH+](CC)CCCC(C)NC(=O)C12CC(C(=O)[O-])(C1)CO2	REAL300004607210	0	50	0.0	-67.56	377.43	6.63	-60.93
CC[NH+](CC)CCCC(C)NC(=O)/C=C/C1=CC=C(C(=O)[O-])C=C1	REAL300004607211	0	52	0.0	-77.39	401.51	10.32	-67.07
CC[NH+](CC)CCCC(C)NC(=O)C1(C(=O)[O-])CC2(CCC2)C1	REAL300004607212	0	55	0.0	-47.57	398.15	9.82	-37.75
CC[NH+](CC)CCCC(C)NC(=O)C1=C(C(=O)[O-])C=NN1C	REAL300004607213	0	48	0.0	-58.55	376.82	6.81	-51.74
CC[NH+](CC)CCCC(C)NC(=O)C1=CC2=C(N1)C(C(=O)[O-])=CS2	REAL300004607214	0	49	0.0	-61.33	392.16	8.15	-53.18
CC[NH+](CC)CCCC(C)NC(=O)C1=CC2=C(C=C(C(=O)[O-])S2)N1	REAL300004607215	0	49	0.0	-73.55	396.82	8.57	-64.98
CC[NH+](CC)CCCC(C)NC(=O)C1=CC2=C(N1)C(C(=O)[O-])=CO2	REAL300004607216	0	49	0.0	-63.13	383.51	7.28	-55.85
CC[NH+](CC)CCCC(C)NC(=O)C1=CC=CC(C(=O)[O-])=C1C	REAL300004607217	0	51	0.0	-81.19	381.04	9.97	-71.22
CC[NH+](CC)CCCC(C)NC(=O)C=CC1=CC=C(C(=O)[O-])N=C1	REAL300004607218	0	51	0.0	-78.05	401.75	8.82	-69.23
CC[NH+](CC)CCCC(C)NC(=O)C1=CC(C(=O)[O-])=CS1	REAL300004607219	0	45	0.0	-78.78	360.21	8.15	-70.63
CC[NH+](CC)CCCC(C)NC(=O)[C@@H]1[C@H]2CC[C@H](O2)[C@@H]1C(=O)[O-]	REAL300004607220	0	53	0.0	-58.84	389.27	7.80	-51.04
CC[NH+](CC)CCCC(C)NC(=O)C1=CC=CC2=C(C(=O)[O-])C=CC=C12	REAL300004607221	0	54	0.0	-79.30	406.86	11.47	-67.83
CC[NH+](CC)CCCC(C)NC(=O)[C@@]1(C(C)C)C[C@H]1C(=O)[O-]	REAL300004607222	0	54	0.0	-51.59	399.66	9.29	-42.30
CC[NH+](CC)CCCC(C)NC(=O)CC1=CC=C(C(=O)[O-])C=C1C	REAL300004607223	0	54	0.0	-87.51	413.24	10.61	-76.90
CC[NH+](CC)CCCC(C)NC(=O)CC1=CC(C(=O)[O-])=CS1	REAL300004607224	0	48	0.0	-80.02	383.20	8.94	-71.08
CC[NH+](CC)CCCC(C)NC(=O)CC1=CC=C(C(=O)[O-])C(F)=C1	REAL300004607225	0	51	0.0	-89.54	400.68	10.12	-79.42
CC[NH+](CC)CCCC(C)NC(=O)C1=C2CCCCC2=C(C(=O)[O-])S1	REAL300004607226	0	55	0.0	-64.76	415.99	10.66	-54.10
CC[NH+](CC)CCCC(C)NC(=O)C12CCC(C(=O)[O-])(CC1)CC2	REAL300004607227	0	58	0.0	-74.86	415.02	10.31	-64.55
O=C([O-])C1CCC[N@H+](CC(=O)N2CCN(C3=CC=CC=N3)CC2)C1	REAL300004607304	0	48	0.0	-47.18	353.26	7.42	-39.76
O=C([O-])C1CCC[N@@H+](CC(=O)N2CCN(C3=CC=CC=N3)CC2)C1	REAL300004607304	1	48	0.0	-50.98	360.79	7.89	-43.09
CC1=CC=CC(N2CCN(C(=O)C[N@@H+]3CCCC(C(=O)[O-])C3)CC2)=C1C	REAL300004607461	0	55	0.0	-47.81	405.17	10.41	-37.40
CC1=CC=CC(N2CCN(C(=O)C[N@H+]3CCCC(C(=O)[O-])C3)CC2)=C1C	REAL300004607461	1	55	0.0	-44.75	397.01	10.01	-34.74
C[NH+](C)CC(C)(C)CNC(=O)C1=CC=CC(OCC(=O)[O-])=C1	REAL300004607623	0	46	0.0	-81.99	350.76	7.94	-74.05
C[NH+](C)CC(C)(C)CNC(=O)C1=CC=CC=C1SCC1=C(C(=O)[O-])C=CO1	REAL300004607624	0	53	0.0	-85.65	415.93	10.70	-74.95
CC(SC1=CC=CC=C1C(=O)NCC(C)(C)C[NH+](C)C)C(=O)[O-]	REAL300004607625	0	49	0.0	-81.78	372.94	9.45	-72.33
CCOC1=CC(C(=O)NCC(C)(C)C[NH+](C)C)=CC=C1OCC(=O)[O-]	REAL300004607626	0	53	0.0	-80.78	399.43	8.55	-72.23
C[NH+](C)CC(C)(C)CNC(=O)CCC1=CC=C(C(=O)[O-])C=C1	REAL300004607627	0	48	0.0	-79.22	365.75	9.17	-70.05
C[NH+](C)CC(C)(C)CNC(=O)C=CC1=CC=C(C(=O)[O-])C=C1	REAL300004607628	0	46	0.0	-79.06	354.20	8.86	-70.20
C[NH+](C)CC(C)(C)CNC(=O)CNS(=O)(=O)C1=CC=C(C(=O)[O-])C=C1	REAL300004607629	0	50	0.0	-77.58	398.41	4.06	-73.52
C[NH+](C)CC(C)(C)CNC(=O)C1=CC(C(=O)[O-])=CC([N+](=O)[O-])=C1	REAL300004607630	0	44	0.0	-75.44	347.80	8.34	-67.10
C[NH+](C)CC(C)(C)CNC(=O)C1=CC(C(=O)[O-])=CC([N+](=O)[O-])=C1	REAL300004607631	0	44	0.0	-75.44	347.80	8.34	-67.10
CC1=C(C(=O)[O-])C=NN1C1=CC=C(C(=O)NCC(C)(C)C[NH+](C)C)C=C1	REAL300004607632	0	52	0.0	-80.68	392.36	9.18	-71.50
C[NH+](C)CC(C)(C)CNC(=O)C1=CC(C(=O)[O-])=NN1C1=CC=CC=C1	REAL300004607633	0	49	0.0	-77.86	377.12	8.65	-69.21
C[NH+](C)CC(C)(C)CNC(=O)CCC1=CC=CC=C1C(=O)[O-]	REAL300004607634	0	48	0.0	-72.73	355.67	8.83	-63.90
CC1=CC(C(=O)NCC(C)(C)C[NH+](C)C)=CC(C)=C1OCC(=O)[O-]	REAL300004607635	0	52	0.0	-77.68	392.41	9.44	-68.24
C[NH+](C)CC(C)(C)CNC(=O)C1=CC(Br)=CC(C(=O)[O-])=C1	REAL300004607636	0	42	0.0	-77.72	340.93	8.28	-69.44
C[NH+](C)CC(C)(C)CNC(=O)C1=CC=CC=C1C1=CC=CC=C1C(=O)[O-]	REAL300004607637	0	52	0.0	-75.19	385.83	11.00	-64.19
C[NH+](C)CC(C)(C)CNC(=O)C12CCC(C(=O)[O-])(CC1)CC2	REAL300004607638	0	52	0.0	-77.16	360.88	8.54	-68.62
C[NH+](C)CC(C)(C)CNC(=O)C1=CC=NC2=C(C(=O)[O-])C=NN21	REAL300004607639	0	44	0.0	-78.91	339.18	6.93	-71.98
C[NH+](C)CC(C)(C)CNC(=O)C1=C(CC(=O)[O-])C2=CC=CC=C2N1	REAL300004607640	0	49	0.0	-83.81	369.46	8.34	-75.47
C[NH+](C)CC(C)(C)CNC(=O)CC1CCCC2=CC=C(C(=O)[O-])C=C21	REAL300004607641	0	55	0.0	-74.41	399.00	10.58	-63.83
C[NH+](C)CC(C)(C)CNC(=O)C1=CC=C(OCC(=O)[O-])C=C1	REAL300004607642	0	46	0.0	-75.09	350.65	7.96	-67.13
C[NH+](C)CC(C)(C)CNC(=O)C1CC(C(=O)[O-])=NN1C1=CC=CC=C1	REAL300004607643	0	51	0.0	-83.60	385.50	8.17	-75.43
C[NH+](C)CC(C)(C)CNC(=O)C1=CC=C(C=CC(=O)[O-])C=C1	REAL300004607644	0	46	0.0	-79.27	351.72	8.96	-70.31
C[NH+](C)CC(C)(C)CNC(=O)C1=CC=CC=C1CCC(=O)[O-]	REAL300004607645	0	48	0.0	-80.77	355.25	9.21	-71.56
C[NH+](C)CC(C)(C)CNC(=O)COCC1=C(C(=O)[O-])N=CO1	REAL300004607646	0	45	0.0	-84.50	352.45	3.42	-81.08
C[NH+](C)CC(C)(C)CNC(=O)CCCN1C=CC(C(=O)[O-])=N1	REAL300004607647	0	48	0.0	-93.60	369.37	7.22	-86.38
C[NH+](C)CC(C)(C)CNC(=O)[C@H]1CC[C@@H](CCC(=O)[O-])O1	REAL300004607648	0	49	0.0	-82.89	361.14	7.59	-75.30
C[NH+](C)CC(C)(C)CNC(=O)CC[C@@H]1C[C@H](C(=O)[O-])CO1	REAL300004607649	0	49	0.0	-75.69	360.17	6.41	-69.28
C[NH+](C)CC(C)(C)CNC(=O)[C@@H]1C2C=CC(CC2)[C@@H]1C(=O)[O-]	REAL300004607650	0	50	0.0	-66.15	350.79	9.02	-57.13
C[NH+](C)CC(C)(C)CNC(=O)C1(C(=O)[O-])CC1C1=CC=CC=C1	REAL300004607651	0	49	0.0	-60.78	357.31	9.64	-51.14
C[NH+](C)CC(C)(C)CNC(=O)C1=C(CC(=O)[O-])C2=CC=CC=C2N1	REAL300004607652	0	49	0.0	-83.81	369.46	8.34	-75.47
C[NH+](C)CC(C)(C)CNC(=O)CN1C=C(C(=O)[O-])C2=CC=CC=C21	REAL300004607653	0	49	0.0	-93.95	375.39	9.75	-84.20
C[NH+](C)CC(C)(C)CNC(=O)C1=CC=C(C(=O)[O-])C=C1Cl	REAL300004607654	0	42	0.0	-74.40	329.79	8.12	-66.28
COC1=CC(C(=O)[O-])=NC(C(=O)NCC(C)(C)C[NH+](C)C)=C1	REAL300004607655	0	45	0.0	-63.73	347.53	5.27	-58.46
C[NH+](C)CC(C)(C)CNC(=O)C1=CC=C(CCC(=O)[O-])C=C1	REAL300004607656	0	48	0.0	-74.75	360.90	9.21	-65.54
C[NH+](C)CC(C)(C)CNC(=O)C1CC2(C1)C(C(=O)[O-])C2(F)F	REAL300004607657	0	46	0.0	-79.59	346.91	8.81	-70.78
C[NH+](C)CC(C)(C)CNC(=O)C1=CC2=C(SC(C(=O)[O-])=C2)S1	REAL300004607658	0	42	0.0	-76.44	349.45	8.26	-68.18
COC1=CC(C(=O)[O-])=C(Cl)C(C(=O)NCC(C)(C)C[NH+](C)C)=C1	REAL300004607659	0	46	0.0	-78.17	357.36	7.36	-70.81
CC1=C(C(=O)[O-])C=CC(F)=C1C(=O)NCC(C)(C)C[NH+](C)C	REAL300004607660	0	45	0.0	-67.47	344.42	8.00	-59.47
C[NH+](C)CC(C)(C)CNC(=O)C1=CC2=C(C(=O)[O-])C=CC=C2S1	REAL300004607661	0	45	0.0	-84.48	354.81	8.96	-75.52
C[NH+](C)CC(C)(C)CNC(=O)CCC1=CC=CN=C1C(=O)[O-]	REAL300004607662	0	47	0.0	-76.21	351.37	7.07	-69.14
C[NH+](C)CC(C)(C)CNC(=O)/C=C/C1=CC=C(C(=O)[O-])C=C1	REAL300004607663	0	46	0.0	-79.26	351.89	8.80	-70.46
C[NH+](C)CC(C)(C)CNC(=O)C1=CC2=C(N1)C(C(=O)[O-])=CS2	REAL300004607664	0	43	0.0	-67.86	342.48	6.63	-61.23
C[NH+](C)CC(C)(C)CNC(=O)C1=CC2=C(C=C(C(=O)[O-])S2)N1	REAL300004607665	0	43	0.0	-76.95	342.67	6.79	-70.16
C[NH+](C)CC(C)(C)CNC(=O)C1=CC2=C(N1)C(C(=O)[O-])=CO2	REAL300004607666	0	43	0.0	-69.15	333.84	5.77	-63.38
C[NH+](C)CC(C)(C)CNC(=O)C=CC1=CC=C(C(=O)[O-])N=C1	REAL300004607667	0	45	0.0	-80.46	349.98	7.09	-73.37
C[NH+](C)CC(C)(C)CNC(=O)C1=CC=CC2=C(C(=O)[O-])C=CC=C12	REAL300004607668	0	48	0.0	-81.57	356.35	9.76	-71.81
CC1=CC(C(=O)[O-])=CC=C1CC(=O)NCC(C)(C)C[NH+](C)C	REAL300004607669	0	48	0.0	-87.27	359.14	8.81	-78.46
C[NH+](C)CC(C)(C)CNC(=O)CC1=CC=C(C(=O)[O-])C(F)=C1	REAL300004607670	0	45	0.0	-88.19	346.58	8.32	-79.87
C[NH+](C)CC(C)(C)CNC(=O)C1=C2CCCCC2=C(C(=O)[O-])S1	REAL300004607671	0	49	0.0	-70.66	366.37	9.15	-61.51
C[NH+](C)CC(C)(C)CNC(=O)C12CCC(C(=O)[O-])(CC1)CC2	REAL300004607672	0	52	0.0	-77.16	360.88	8.54	-68.62
O=C([O-])C1CCC[N@@H+](CC(=O)NCC(O)C2=CC=CC=C2)C1	REAL300004607711	0	44	0.0	-48.85	339.94	5.00	-43.85
O=C([O-])C1CCC[N@H+](CC(=O)NCC(O)C2=CC=CC=C2)C1	REAL300004607711	1	44	0.0	-49.93	346.17	5.02	-44.91
C[NH+](C)C(CNC(=O)C1=CC=C(C(=O)[O-])C=C1)C1=CC=CC=C1	REAL300004607763	0	43	0.0	-75.84	341.60	10.05	-65.79
C[NH+](C)C(CNC(=O)C1=CC=CC(OCC(=O)[O-])=C1)C1=CC=CC=C1	REAL300004607764	0	47	0.0	-80.97	375.38	9.34	-71.63
C[NH+](C)C(CNC(=O)C1=CC=CC(C(=O)[O-])=C1)C1=CC=CC=C1	REAL300004607765	0	43	0.0	-84.56	344.78	9.08	-75.48
C[NH+](C)C(CNC(=O)C1=CC=C(C(=O)[O-])S1)C1=CC=CC=C1	REAL300004607766	0	40	0.0	-69.59	338.60	8.24	-61.35
C[NH+](C)C(CNC(=O)C1=CC=CC(C(=O)[O-])=N1)C1=CC=CC=C1	REAL300004607767	0	42	0.0	-65.65	342.75	7.37	-58.28
CC(SC1=CC=CC=C1C(=O)NCC(C1=CC=CC=C1)[NH+](C)C)C(=O)[O-]	REAL300004607768	0	50	0.0	-81.08	397.34	10.81	-70.27
CCOC1=CC(C(=O)NCC(C2=CC=CC=C2)[NH+](C)C)=CC=C1OCC(=O)[O-]	REAL300004607769	0	54	0.0	-81.38	426.37	10.02	-71.36
C[NH+](C)C(CNC(=O)CCC1=CC=C(C(=O)[O-])C=C1)C1=CC=CC=C1	REAL300004607770	0	49	0.0	-80.78	390.70	10.58	-70.20
C[NH+](C)C(CNC(=O)C1=CC=NC(C(=O)[O-])=C1)C1=CC=CC=C1	REAL300004607771	0	42	0.0	-87.40	340.86	7.32	-80.08
C[NH+](C)C(CNC(=O)C=CC1=CC=C(C(=O)[O-])C=C1)C1=CC=CC=C1	REAL300004607772	0	47	0.0	-80.58	379.30	10.27	-70.31
C[NH+](C)C(CNC(=O)C1=CC(C(=O)[O-])=CC([N+](=O)[O-])=C1)C1=CC=CC=C1	REAL300004607773	0	45	0.0	-65.02	372.93	9.75	-55.27
C[NH+](C)C(CNC(=O)C1=CC(C(=O)[O-])=CC([N+](=O)[O-])=C1)C1=CC=CC=C1	REAL300004607774	0	45	0.0	-65.02	372.93	9.75	-55.27
CC1=C(C(=O)[O-])C=NN1C1=CC=C(C(=O)NCC(C2=CC=CC=C2)[NH+](C)C)C=C1	REAL300004607775	0	53	0.0	-82.95	419.60	10.65	-72.30
C[NH+](C)C(CNC(=O)C1=CC(C(=O)[O-])=NN1C1=CC=CC=C1)C1=CC=CC=C1	REAL300004607776	0	50	0.0	-79.26	401.70	10.13	-69.13
C[NH+](C)C(CNC(=O)C1=CC=C(C(=O)[O-])O1)C1=CC=CC=C1	REAL300004607777	0	40	0.0	-66.17	331.06	7.49	-58.68
C[NH+](C)C(CNC(=O)CCC1=CC=CC=C1C(=O)[O-])C1=CC=CC=C1	REAL300004607778	0	49	0.0	-67.54	381.94	10.33	-57.21
CC1=CC(C(=O)NCC(C2=CC=CC=C2)[NH+](C)C)=CC(C)=C1OCC(=O)[O-]	REAL300004607779	0	53	0.0	-79.10	419.73	10.93	-68.17
C[NH+](C)C(CNC(=O)CC1=CC=CC(C(=O)[O-])=C1)C1=CC=CC=C1	REAL300004607780	0	46	0.0	-84.41	369.44	9.75	-74.66
C[NH+](C)C(CNC(=O)C1CCCC(C(=O)[O-])C1)C1=CC=CC=C1	REAL300004607781	0	49	0.0	-85.51	361.19	10.12	-75.39
C[NH+](C)C(CNC(=O)C1=CC=C(C(=O)[O-])N=C1)C1=CC=CC=C1	REAL300004607782	0	42	0.0	-77.18	340.64	7.30	-69.88
C[NH+](C)C(CNC(=O)C1=CC=C(C(=O)[O-])C=N1)C1=CC=CC=C1	REAL300004607783	0	42	0.0	-67.05	341.70	7.34	-59.71
C[NH+](C)C(CNC(=O)CC(C)(C)CC(=O)[O-])C1=CC=CC=C1	REAL300004607784	0	48	0.0	-72.84	353.30	8.51	-64.33
C[NH+](C)C(CNC(=O)C1=CC=C(C(=O)[O-])C=C1F)C1=CC=CC=C1	REAL300004607785	0	43	0.0	-76.57	349.29	9.16	-67.41
C[NH+](C)C(CNC(=O)C1=CN=C(C(=O)[O-])C=N1)C1=CC=CC=C1	REAL300004607786	0	41	0.0	-65.77	333.96	6.36	-59.41
C[NH+](C)C(CNC(=O)[C@H]1CC[C@H](C(=O)[O-])CC1)C1=CC=CC=C1	REAL300004607787	0	49	0.0	-75.13	370.42	9.31	-65.82
C[NH+](C)C(CNC(=O)C1CCC(C(=O)[O-])CC1)C1=CC=CC=C1	REAL300004607788	0	49	0.0	-75.07	357.54	9.94	-65.13
C[NH+](C)C(CNC(=O)CC1=CC=C(C(=O)[O-])C=C1)C1=CC=CC=C1	REAL300004607789	0	46	0.0	-85.63	369.30	9.77	-75.86
C[NH+](C)C(CNC(=O)CN1C=C(C(=O)[O-])N=N1)C1=CC=CC=C1	REAL300004607790	0	42	0.0	-90.58	342.75	6.61	-83.97
CC1=NC(C(=O)NCC(C2=CC=CC=C2)[NH+](C)C)=CC=C1C(=O)[O-]	REAL300004607791	0	45	0.0	-67.45	358.40	7.86	-59.59
C[NH+](C)C(CNC(=O)C1=CC(Br)=CC(C(=O)[O-])=C1)C1=CC=CC=C1	REAL300004607792	0	43	0.0	-77.72	366.05	9.69	-68.03
C[NH+](C)C(CNC(=O)C1=CC=C(C(=O)[O-])C=C1)C1=CC=CC=C1	REAL300004607793	0	43	0.0	-75.84	341.60	10.05	-65.79
C[NH+](C)C(CNC(=O)[C@H]1CC[C@@H](C(=O)[O-])C1)C1=CC=CC=C1	REAL300004607794	0	46	0.0	-80.44	352.41	8.69	-71.75
C[NH+](C)C(CNC(=O)C1=CC=CC(CC(=O)[O-])=C1)C1=CC=CC=C1	REAL300004607795	0	46	0.0	-78.87	366.96	9.85	-69.02
C[NH+](C)C(CNC(=O)C1=CC=CC=C1C1=CC=CC=C1C(=O)[O-])C1=CC=CC=C1	REAL300004607796	0	53	0.0	-70.38	410.45	12.40	-57.98
C[NH+](C)C(CNC(=O)C1=C(CC(=O)[O-])OC=C1)C1=CC=CC=C1	REAL300004607797	0	43	0.0	-73.92	347.06	8.00	-65.92
CC1=COC(CC(=O)[O-])=C1C(=O)NCC(C1=CC=CC=C1)[NH+](C)C	REAL300004607798	0	46	0.0	-62.11	374.03	8.62	-53.49
C[NH+](C)C(CNC(=O)C1=CC(C(=O)[O-])=CC=N1)C1=CC=CC=C1	REAL300004607799	0	42	0.0	-73.08	342.23	7.37	-65.71
C[NH+](C)C(CNC(=O)C12CC(C(=O)[O-])(C1)C2)C1=CC=CC=C1	REAL300004607800	0	44	0.0	-73.71	347.55	8.64	-65.07
C[NH+](C)C(CNC(=O)CC1CCC(C(=O)[O-])CC1)C1=CC=CC=C1	REAL300004607801	0	52	0.0	-79.68	388.95	10.01	-69.67
C[NH+](C)C(CNC(=O)C12CCC(C(=O)[O-])(CC1)C2)C1=CC=CC=C1	REAL300004607802	0	50	0.0	-82.22	378.27	9.46	-72.76
C[NH+](C)C(CNC(=O)C12CCC(C(=O)[O-])(CC1)CC2)C1=CC=CC=C1	REAL300004607803	0	53	0.0	-77.77	387.87	9.98	-67.79
C[NH+](C)C(CNC(=O)CC(C)(C)CC(=O)[O-])C1=CC=CC=C1	REAL300004607804	0	48	0.0	-72.84	353.30	8.51	-64.33
C[NH+](C)C(CNC(=O)C1=CC=NC2=C(C(=O)[O-])C=NN21)C1=CC=CC=C1	REAL300004607805	0	45	0.0	-79.45	366.52	8.39	-71.06
C[NH+](C)C(CNC(=O)C1=C(CC(=O)[O-])C2=CC=CC=C2N1)C1=CC=CC=C1	REAL300004607806	0	50	0.0	-81.68	396.79	9.79	-71.89
C[NH+](C)C(CNC(=O)C1=NOC(C(=O)[O-])=C1)C1=CC=CC=C1	REAL300004607807	0	39	0.0	-65.48	325.50	6.66	-58.82
C[NH+](C)C(CNC(=O)C1(C(=O)[O-])CCCC1)C1=CC=CC=C1	REAL300004607808	0	46	0.0	-56.16	346.43	8.71	-47.45
C[NH+](C)C(CNC(=O)CC1CCCC2=CC=C(C(=O)[O-])C=C21)C1=CC=CC=C1	REAL300004607809	0	56	0.0	-73.82	423.26	12.00	-61.82
CC1=C(C(=O)NCC(C2=CC=CC=C2)[NH+](C)C)C=C(C(=O)[O-])O1	REAL300004607810	0	43	0.0	-63.94	344.11	9.11	-54.83
CC1=C(C(=O)[O-])OC(C(=O)NCC(C2=CC=CC=C2)[NH+](C)C)=C1	REAL300004607811	0	43	0.0	-66.37	348.50	8.05	-58.32
C[NH+](C)C(CNC(=O)CN1C=C(C(=O)[O-])C=N1)C1=CC=CC=C1	REAL300004607812	0	43	0.0	-82.04	351.04	7.21	-74.83
C[NH+](C)C(CNC(=O)C1=CC=C(C=CC(=O)[O-])O1)C1=CC=CC=C1	REAL300004607813	0	44	0.0	-70.29	364.20	8.67	-61.62
C[NH+](C)C(CNC(=O)C1(C(=O)[O-])CC2(CCC2)C1)C1=CC=CC=C1	REAL300004607814	0	50	0.0	-53.47	375.61	9.82	-43.65
C[NH+](C)C(CNC(=O)C1=CC=C(OCC(=O)[O-])C=C1)C1=CC=CC=C1	REAL300004607815	0	47	0.0	-76.36	372.61	10.33	-66.03
C[NH+](C)C(CNC(=O)C1CC(C(=O)[O-])=NN1C1=CC=CC=C1)C1=CC=CC=C1	REAL300004607816	0	52	0.0	-79.68	409.73	10.61	-69.07
C[NH+](C)C(CNC(=O)CCSCC(=O)[O-])C1=CC=CC=C1	REAL300004607817	0	43	0.0	-72.51	353.96	8.27	-64.24
C[NH+](C)C(CNC(=O)C1=CC=C(C(=O)[O-])C=N1)C1=CC=CC=C1	REAL300004607818	0	42	0.0	-67.05	341.70	7.34	-59.71
CN1N=C(C(=O)[O-])C=C1C(=O)NCC(C1=CC=CC=C1)[NH+](C)C	REAL300004607819	0	43	0.0	-69.49	343.12	7.63	-61.86
C[C@@H]1C[C@H](C(=O)NCC(C2=CC=CC=C2)[NH+](C)C)O[C@H]1C(=O)[O-]	REAL300004607820	0	47	0.0	-83.13	363.23	9.46	-73.67
C[NH+](C)C(CNC(=O)C(C)(C)CCC(=O)[O-])C1=CC=CC=C1	REAL300004607821	0	48	0.0	-77.20	362.11	8.62	-68.58
C[NH+](C)C(CNC(=O)C1=CC=C(CC(=O)[O-])C=C1)C1=CC=CC=C1	REAL300004607822	0	46	0.0	-73.10	363.78	10.82	-62.28
C[NH+](C)C(CNC(=O)C1=CC=C(C=CC(=O)[O-])C=C1)C1=CC=CC=C1	REAL300004607823	0	47	0.0	-78.21	373.68	11.32	-66.89
C[NH+](C)C(CNC(=O)C=CC1=CC(C(=O)[O-])=CO1)C1=CC=CC=C1	REAL300004607824	0	44	0.0	-76.66	363.70	8.53	-68.13
C[NH+](C)C(CNC(=O)C1=CC=CC=C1CCC(=O)[O-])C1=CC=CC=C1	REAL300004607825	0	49	0.0	-76.38	379.67	10.63	-65.75
C[NH+](C)C(CNC(=O)COCC1=C(C(=O)[O-])N=CO1)C1=CC=CC=C1	REAL300004607826	0	46	0.0	-81.25	376.90	4.82	-76.43
C[NH+](C)C(CNC(=O)C=CC1=CC=C(C(=O)[O-])O1)C1=CC=CC=C1	REAL300004607827	0	44	0.0	-72.94	364.91	8.86	-64.08
C[NH+](C)C(CNC(=O)[C@H]1CC[C@@H](C(=O)[O-])C1)C1=CC=CC=C1	REAL300004607828	0	46	0.0	-80.44	352.41	8.69	-71.75
CC1=CC=C(C(=O)NCC(C2=CC=CC=C2)[NH+](C)C)C=C1C(=O)[O-]	REAL300004607829	0	46	0.0	-85.56	364.88	9.72	-75.84
C[NH+](C)C(CNC(=O)C1=CN=CC(C(=O)[O-])=C1)C1=CC=CC=C1	REAL300004607830	0	42	0.0	-76.27	339.31	7.28	-68.99
CC1=NC=C(C(=O)[O-])C=C1C(=O)NCC(C1=CC=CC=C1)[NH+](C)C	REAL300004607831	0	45	0.0	-57.46	352.30	8.77	-48.69
C[NH+](C)C(CNC(=O)CN1C=CC(C(=O)[O-])=N1)C1=CC=CC=C1	REAL300004607832	0	43	0.0	-94.46	347.67	8.21	-86.25
C[NH+](C)C(CNC(=O)CCCN1C=CC(C(=O)[O-])=N1)C1=CC=CC=C1	REAL300004607833	0	49	0.0	-92.25	394.46	8.62	-83.63
C[NH+](C)C(CNC(=O)[C@H]1CC[C@@H](CCC(=O)[O-])O1)C1=CC=CC=C1	REAL300004607834	0	50	0.0	-81.34	388.04	8.98	-72.36
C[NH+](C)C(CNC(=O)CC[C@@H]1C[C@H](C(=O)[O-])CO1)C1=CC=CC=C1	REAL300004607835	0	50	0.0	-77.30	383.76	8.79	-68.51
CC1=C(C(=O)NCC(C2=CC=CC=C2)[NH+](C)C)OC(C(=O)[O-])=C1	REAL300004607836	0	43	0.0	-66.63	348.86	8.17	-58.46
C[NH+](C)C(CNC(=O)[C@@H]1C2C=CC(CC2)[C@@H]1C(=O)[O-])C1=CC=CC=C1	REAL300004607837	0	51	0.0	-53.79	375.43	10.17	-43.62
C[NH+](C)C(CNC(=O)[C@H]1CCCC[C@H]1C(=O)[O-])C1=CC=CC=C1	REAL300004607838	0	49	0.0	-73.52	357.67	9.83	-63.69
C[NH+](C)C(CNC(=O)CN1CCCC(C(=O)[O-])C1)C1=CC=CC=C1	REAL300004607839	1	51	0.0	-72.57	383.33	7.13	-65.44
C[NH+](C)C(CNC(=O)C1(C(=O)[O-])CC1C1=CC=CC=C1)C1=CC=CC=C1	REAL300004607840	0	50	0.0	-62.79	394.96	10.90	-51.89
C[NH+](C)C(CNC(=O)C1=C(CC(=O)[O-])C2=CC=CC=C2N1)C1=CC=CC=C1	REAL300004607841	0	50	0.0	-81.68	396.79	9.79	-71.89
C[NH+](C)C(CNC(=O)CN1C=C(C(=O)[O-])C2=CC=CC=C21)C1=CC=CC=C1	REAL300004607842	0	50	0.0	-99.78	398.94	12.07	-87.71
C[NH+](C)C(CNC(=O)C1CC2(CC2C(=O)[O-])C1)C1=CC=CC=C1	REAL300004607843	0	47	0.0	-80.04	367.08	9.44	-70.60
CC(C)[C@@]1(C(=O)[O-])C[C@@H]1C(=O)NCC(C1=CC=CC=C1)[NH+](C)C	REAL300004607844	0	49	0.0	-80.17	371.57	11.18	-68.99
CC1=CC=C(C(=O)[O-])C=C1C(=O)NCC(C1=CC=CC=C1)[NH+](C)C	REAL300004607845	0	46	0.0	-67.25	360.31	9.81	-57.44
C[NH+](C)C(CNC(=O)C1CC(C)(C(=O)[O-])C1)C1=CC=CC=C1	REAL300004607846	0	46	0.0	-62.79	350.76	9.45	-53.34
C[NH+](C)C(CNC(=O)C1=C(C(=O)[O-])SC=C1)C1=CC=CC=C1	REAL300004607847	0	40	0.0	-76.58	331.42	9.06	-67.52
C[NH+](C)C(CNC(=O)C1=CC(C(=O)[O-])=NN1)C1=CC=CC=C1	REAL300004607848	0	40	0.0	-80.00	328.17	5.50	-74.50
CC1=C(C(=O)[O-])C=NC=C1C(=O)NCC(C1=CC=CC=C1)[NH+](C)C	REAL300004607849	0	45	0.0	-74.73	349.44	7.84	-66.89
CC1=CC(C(=O)[O-])=CC=C1C(=O)NCC(C1=CC=CC=C1)[NH+](C)C	REAL300004607850	0	46	0.0	-76.41	360.24	9.78	-66.63
C[NH+](C)C(CNC(=O)C1=CC=C(C(=O)[O-])C=C1Cl)C1=CC=CC=C1	REAL300004607851	0	43	0.0	-75.48	357.25	9.59	-65.89
C[NH+](C)C(CNC(=O)C1CC2(CC(C(=O)[O-])C2)C1)C1=CC=CC=C1	REAL300004607852	0	50	0.0	-77.22	385.26	9.92	-67.30
COC1=CC(C(=O)[O-])=NC(C(=O)NCC(C2=CC=CC=C2)[NH+](C)C)=C1	REAL300004607853	0	46	0.0	-63.86	372.15	6.67	-57.19
CN1C(C(=O)[O-])=CC=C1C(=O)NCC(C1=CC=CC=C1)[NH+](C)C	REAL300004607854	0	44	0.0	-69.60	345.30	8.58	-61.02
C[NH+](C)C(CNC(=O)C1(C(=O)[O-])CC=CC1)C1=CC=CC=C1	REAL300004607855	0	44	0.0	-59.95	340.59	8.61	-51.34
C[NH+](C)C(CNC(=O)C1=CC=C(CCC(=O)[O-])C=C1)C1=CC=CC=C1	REAL300004607856	0	49	0.0	-75.94	385.18	11.62	-64.32
CC1=NNC(C(=O)NCC(C2=CC=CC=C2)[NH+](C)C)=C1C(=O)[O-]	REAL300004607857	0	43	0.0	-74.65	339.83	6.90	-67.75
C[NH+](C)C(CNC(=O)CC1(CC(=O)[O-])CC1)C1=CC=CC=C1	REAL300004607858	0	46	0.0	-67.74	355.29	8.83	-58.91
C[NH+](C)C(CNC(=O)C1CC2(C1)C(C(=O)[O-])C2(F)F)C1=CC=CC=C1	REAL300004607859	0	47	0.0	-73.29	375.70	10.56	-62.73
C[NH+](C)C(CNC(=O)C1=CSC(C(=O)[O-])=N1)C1=CC=CC=C1	REAL300004607860	0	39	0.0	-62.78	334.32	6.24	-56.54
CC1=C(C(=O)NCC(C2=CC=CC=C2)[NH+](C)C)C=C(C(=O)[O-])S1	REAL300004607861	0	43	0.0	-67.09	354.73	8.92	-58.17
C[NH+](C)C(CNC(=O)C1=CC2=C(SC(C(=O)[O-])=C2)S1)C1=CC=CC=C1	REAL300004607862	0	43	0.0	-77.63	374.46	9.67	-67.96
COC1=CC(C(=O)[O-])=C(Cl)C(C(=O)NCC(C2=CC=CC=C2)[NH+](C)C)=C1	REAL300004607863	0	47	0.0	-78.09	382.34	8.79	-69.30
CC1=C(C(=O)[O-])C=CC(F)=C1C(=O)NCC(C1=CC=CC=C1)[NH+](C)C	REAL300004607864	0	46	0.0	-66.23	368.68	9.40	-56.83
C[NH+](C)C(CNC(=O)C1=CC2=C(C(=O)[O-])C=CC=C2S1)C1=CC=CC=C1	REAL300004607865	0	46	0.0	-82.63	379.82	10.37	-72.26
C[NH+](C)C(CNC(=O)CCC1=CC=CN=C1C(=O)[O-])C1=CC=CC=C1	REAL300004607866	0	48	0.0	-73.10	378.10	8.57	-64.53
C[NH+](C)C(CNC(=O)C12CC(C(=O)[O-])(C1)CO2)C1=CC=CC=C1	REAL300004607867	0	45	0.0	-69.88	354.94	6.66	-63.22
C[NH+](C)C(CNC(=O)/C=C/C1=CC=C(C(=O)[O-])C=C1)C1=CC=CC=C1	REAL300004607868	0	47	0.0	-79.91	378.82	10.25	-69.66
C[NH+](C)C(CNC(=O)C1(C(=O)[O-])CC2(CCC2)C1)C1=CC=CC=C1	REAL300004607869	0	50	0.0	-53.47	375.61	9.82	-43.65
CN1N=CC(C(=O)[O-])=C1C(=O)NCC(C1=CC=CC=C1)[NH+](C)C	REAL300004607870	0	43	0.0	-81.03	338.85	7.84	-73.19
C[NH+](C)C(CNC(=O)C1=CC2=C(N1)C(C(=O)[O-])=CS2)C1=CC=CC=C1	REAL300004607871	0	44	0.0	-68.91	369.80	8.11	-60.80
C[NH+](C)C(CNC(=O)C1=CC2=C(C=C(C(=O)[O-])S2)N1)C1=CC=CC=C1	REAL300004607872	0	44	0.0	-79.07	369.99	8.24	-70.83
C[NH+](C)C(CNC(=O)C1=CC2=C(N1)C(C(=O)[O-])=CO2)C1=CC=CC=C1	REAL300004607873	0	44	0.0	-70.56	361.15	7.24	-63.32
CC1=C(C(=O)[O-])C=CC=C1C(=O)NCC(C1=CC=CC=C1)[NH+](C)C	REAL300004607874	0	46	0.0	-81.60	354.78	9.68	-71.92
C[NH+](C)C(CNC(=O)C=CC1=CC=C(C(=O)[O-])N=C1)C1=CC=CC=C1	REAL300004607875	0	46	0.0	-82.17	375.07	8.50	-73.67
C=C1CCC1(C(=O)[O-])C(=O)NCC(C1=CC=CC=C1)[NH+](C)C	REAL300004607876	0	44	0.0	-53.67	336.00	9.24	-44.43
C[NH+](C)C(CNC(=O)C1=CC(C(=O)[O-])=CS1)C1=CC=CC=C1	REAL300004607877	0	40	0.0	-78.73	337.52	8.07	-70.66
C[NH+](C)C(CNC(=O)[C@@H]1[C@H]2CC[C@H](O2)[C@@H]1C(=O)[O-])C1=CC=CC=C1	REAL300004607878	0	48	0.0	-57.68	357.40	8.85	-48.83
C[NH+](C)C(CNC(=O)C1=CC=CC2=C(C(=O)[O-])C=CC=C12)C1=CC=CC=C1	REAL300004607879	0	49	0.0	-83.25	380.17	11.18	-72.07
CC(C)[C@]1(C(=O)NCC(C2=CC=CC=C2)[NH+](C)C)C[C@H]1C(=O)[O-]	REAL300004607880	0	49	0.0	-58.62	371.31	9.23	-49.39
CC1=CC(C(=O)[O-])=CC=C1CC(=O)NCC(C1=CC=CC=C1)[NH+](C)C	REAL300004607881	0	49	0.0	-91.14	382.98	11.19	-79.95
C[NH+](C)C(CNC(=O)CC1=CC(C(=O)[O-])=CS1)C1=CC=CC=C1	REAL300004607882	0	43	0.0	-86.55	357.81	9.86	-76.69
C[NH+](C)C(CNC(=O)CC1=CC=C(C(=O)[O-])C(F)=C1)C1=CC=CC=C1	REAL300004607883	0	46	0.0	-88.00	373.52	9.77	-78.23
C[NH+](C)C(CNC(=O)[C@H]1[C@@H](C(=O)[O-])C1(C)C)C1=CC=CC=C1	REAL300004607884	0	46	0.0	-57.87	347.23	9.53	-48.34
C[NH+](C)C(CNC(=O)C1=C2CCCCC2=C(C(=O)[O-])S1)C1=CC=CC=C1	REAL300004607885	0	50	0.0	-70.76	393.30	10.60	-60.16
C[NH+](C)C(CNC(=O)C12CCC(C(=O)[O-])(CC1)CC2)C1=CC=CC=C1	REAL300004607886	0	53	0.0	-77.77	387.87	9.98	-67.79
CC1=CC=C(C(CNC(=O)C[N@@H+]2CCCC(C(=O)[O-])C2)N2CCOCC2)C=C1	REAL300004607959	0	59	0.0	-49.74	433.78	7.51	-42.23
CC1=CC=C(C(CNC(=O)C[N@H+]2CCCC(C(=O)[O-])C2)N2CCOCC2)C=C1	REAL300004607959	1	59	0.0	-49.76	439.96	7.53	-42.23
CC1C2=CC=CC=C2OCCN1C(=O)C[N@@H+]1CCCC(C(=O)[O-])C1	REAL300004608064	0	48	0.0	-48.62	355.66	9.23	-39.39
CC1C2=CC=CC=C2OCCN1C(=O)C[N@H+]1CCCC(C(=O)[O-])C1	REAL300004608064	1	48	0.0	-45.31	348.19	8.77	-36.54
CC1=CC=C(CN(CC[NH+](C)C)C(=O)C2=CC=C(C(=O)[O-])C=C2)O1	REAL300004608102	0	46	0.0	-76.53	366.39	10.02	-66.51
CC1=CC=C(CN(CC[NH+](C)C)C(=O)C2=CC=CC(OCC(=O)[O-])=C2)O1	REAL300004608103	0	50	0.0	-98.80	399.09	10.30	-88.50
CC1=CC=C(CN(CC[NH+](C)C)C(=O)C2=CC=CC(C(=O)[O-])=C2)O1	REAL300004608104	0	46	0.0	-77.40	364.06	9.88	-67.52
CC1=CC=C(CN(CC[NH+](C)C)C(=O)C2=CC=C(C(=O)[O-])S2)O1	REAL300004608105	0	43	0.0	-68.59	358.12	8.98	-59.61
CC1=CC=C(CN(CC[NH+](C)C)C(=O)C2=CC=CC(C(=O)[O-])=N2)O1	REAL300004608106	0	45	0.0	-68.62	363.48	9.73	-58.89
CC1=CC=C(CN(CC[NH+](C)C)C(=O)CCC2=CC=C(C(=O)[O-])C=C2)O1	REAL300004608107	0	52	0.0	-81.24	419.70	11.97	-69.27
CC1=CC=C(CN(CC[NH+](C)C)C(=O)C2=CC=NC(C(=O)[O-])=C2)O1	REAL300004608108	0	45	0.0	-81.27	362.58	8.33	-72.94
CC1=CC=C(CN(CC[NH+](C)C)C(=O)C=CC2=CC=C(C(=O)[O-])C=C2)O1	REAL300004608109	0	50	0.0	-83.36	409.18	11.72	-71.64
CC1=CC=C(CN(CC[NH+](C)C)C(=O)C2=CC(C(=O)[O-])=CC([N+](=O)[O-])=C2)O1	REAL300004608110	0	48	0.0	-79.44	391.90	10.40	-69.04
CC1=CC=C(CN(CC[NH+](C)C)C(=O)C2=CC(C(=O)[O-])=CC([N+](=O)[O-])=C2)O1	REAL300004608111	0	48	0.0	-79.44	391.90	10.40	-69.04
CC1=CC=C(CN(CC[NH+](C)C)C(=O)C2=CC=C(C(=O)[O-])O2)O1	REAL300004608112	0	43	0.0	-73.95	354.97	9.63	-64.32
CC1=CC=C(CN(CC[NH+](C)C)C(=O)CCC2=CC=CC=C2C(=O)[O-])O1	REAL300004608113	0	52	0.0	-69.13	411.08	11.71	-57.42
CC1=CC=C(CN(CC[NH+](C)C)C(=O)C2=CC(C)=C(OCC(=O)[O-])C(C)=C2)O1	REAL300004608114	0	56	0.0	-75.54	439.01	11.69	-63.85
CC1=CC=C(CN(CC[NH+](C)C)C(=O)CC2=CC=CC(C(=O)[O-])=C2)O1	REAL300004608115	0	49	0.0	-95.68	393.19	10.96	-84.72
CC1=CC=C(CN(CC[NH+](C)C)C(=O)C2CCCC(C(=O)[O-])C2)O1	REAL300004608116	0	52	0.0	-93.24	389.73	10.32	-82.92
CC1=CC=C(CN(CC[NH+](C)C)C(=O)C2=CC=C(C(=O)[O-])N=C2)O1	REAL300004608117	0	45	0.0	-77.60	359.81	7.97	-69.63
CC1=CC=C(CN(CC[NH+](C)C)C(=O)C2=CC=C(C(=O)[O-])C=N2)O1	REAL300004608118	0	45	0.0	-60.06	357.89	9.50	-50.56
CC1=CC=C(CN(CC[NH+](C)C)C(=O)CC(C)(C)CC(=O)[O-])O1	REAL300004608119	0	51	0.0	-79.25	382.79	9.92	-69.33
CC1=CC=C(CN(CC[NH+](C)C)C(=O)C2=CC=C(C(=O)[O-])C=C2F)O1	REAL300004608120	0	46	0.0	-71.82	369.57	9.89	-61.93
CC1=CC=C(CN(CC[NH+](C)C)C(=O)C2=CN=C(C(=O)[O-])C=N2)O1	REAL300004608121	0	44	0.0	-74.26	358.10	7.92	-66.34
CC1=CC=C(CN(CC[NH+](C)C)C(=O)[C@H]2CC[C@H](C(=O)[O-])CC2)O1	REAL300004608122	0	52	0.0	-75.45	392.02	10.24	-65.21
CC1=CC=C(CN(CC[NH+](C)C)C(=O)C2CCC(C(=O)[O-])CC2)O1	REAL300004608123	0	52	0.0	-79.47	392.59	10.32	-69.15
CC1=CC=C(CN(CC[NH+](C)C)C(=O)CC2=CC=C(C(=O)[O-])C=C2)O1	REAL300004608124	0	49	0.0	-96.27	398.31	11.16	-85.11
CC1=CC=C(CN(CC[NH+](C)C)C(=O)CN2C=C(C(=O)[O-])N=N2)O1	REAL300004608125	0	45	0.0	-101.16	370.34	6.90	-94.26
CC1=CC=C(CN(CC[NH+](C)C)C(=O)C2=CC=C(C(=O)[O-])C(C)=N2)O1	REAL300004608126	0	48	0.0	-64.80	375.98	10.29	-54.51
CC1=CC=C(CN(CC[NH+](C)C)C(=O)C2=CC=C(C(=O)[O-])C=C2)O1	REAL300004608127	0	46	0.0	-76.53	366.39	10.02	-66.51
CC1=CC=C(CN(CC[NH+](C)C)C(=O)[C@H]2CC[C@@H](C(=O)[O-])C2)O1	REAL300004608128	0	49	0.0	-89.96	378.66	9.89	-80.07
CC1=CC=C(CN(CC[NH+](C)C)C(=O)C2=CC=CC(CC(=O)[O-])=C2)O1	REAL300004608129	0	49	0.0	-50.13	392.52	10.79	-39.34
CC1=CC=C(CN(CC[NH+](C)C)C(=O)C2=C(CC(=O)[O-])OC=C2)O1	REAL300004608130	0	46	0.0	-77.70	365.87	9.08	-68.62
CC1=CC=C(CN(CC[NH+](C)C)C(=O)C2=C(CC(=O)[O-])OC=C2C)O1	REAL300004608131	0	49	0.0	-88.94	401.72	9.95	-78.99
CC1=CC=C(CN(CC[NH+](C)C)C(=O)C2=CC(C(=O)[O-])=CC=N2)O1	REAL300004608132	0	45	0.0	-75.54	365.46	9.94	-65.60
CC1=CC=C(CN(CC[NH+](C)C)C(=O)CC2CCC(C(=O)[O-])CC2)O1	REAL300004608133	0	55	0.0	-90.46	418.43	11.43	-79.03
CC1=CC=C(CN(CC[NH+](C)C)C(=O)CC(C)(C)CC(=O)[O-])O1	REAL300004608134	0	51	0.0	-79.25	382.79	9.92	-69.33
CC1=CC=C(CN(CC[NH+](C)C)C(=O)CC(C)CC(=O)[O-])O1	REAL300004608135	0	48	0.0	-81.23	373.05	9.55	-71.68
CC1=CC=C(CN(CC[NH+](C)C)C(=O)C2=CC=NC3=C(C(=O)[O-])C=NN32)O1	REAL300004608136	0	48	0.0	-77.55	388.82	9.06	-68.49
CC1=CC=C(CN(CC[NH+](C)C)C(=O)C2=C(CC(=O)[O-])C3=CC=CC=C3N2)O1	REAL300004608137	0	53	0.0	-78.33	416.64	12.01	-66.32
CC1=CC=C(CN(CC[NH+](C)C)C(=O)C2=NOC(C(=O)[O-])=C2)O1	REAL300004608138	0	42	0.0	-59.30	350.68	8.45	-50.85
CC1=CC=C(CN(CC[NH+](C)C)C(=O)CC2CCCC3=CC=C(C(=O)[O-])C=C32)O1	REAL300004608139	0	59	0.0	-76.05	451.84	13.34	-62.71
CC1=CC=C(CN(CC[NH+](C)C)C(=O)C2=C(C)OC(C(=O)[O-])=C2)O1	REAL300004608140	0	46	0.0	-63.48	377.25	9.30	-54.18
CC1=CC=C(CN(CC[NH+](C)C)C(=O)C2=CC(C)=C(C(=O)[O-])O2)O1	REAL300004608141	0	46	0.0	-44.77	374.11	9.50	-35.27
CC1=CC=C(CN(CC[NH+](C)C)C(=O)CN2C=C(C(=O)[O-])C=N2)O1	REAL300004608142	0	46	0.0	-95.92	375.28	8.38	-87.54
CC1=CC=C(CN(CC[NH+](C)C)C(=O)C2=CC=C(C=CC(=O)[O-])O2)O1	REAL300004608143	0	47	0.0	-56.87	384.65	10.24	-46.63
CC1=CC=C(CN(CC[NH+](C)C)C(=O)C2=CC=C(OCC(=O)[O-])C=C2)O1	REAL300004608144	0	50	0.0	-79.25	395.38	10.11	-69.14
CC1=CC=C(CN(CC[NH+](C)C)C(=O)CCSCC(=O)[O-])O1	REAL300004608145	0	46	0.0	-74.55	383.47	9.68	-64.87
CC1=CC=C(CN(CC[NH+](C)C)C(=O)C2=CC=C(C(=O)[O-])C=N2)O1	REAL300004608146	0	45	0.0	-60.06	357.89	9.50	-50.56
CC1=CC=C(CN(CC[NH+](C)C)C(=O)C2=CC(C(=O)[O-])=NN2C)O1	REAL300004608147	0	46	0.0	-76.04	369.26	7.32	-68.72
CC1=CC=C(CN(CC[NH+](C)C)C(=O)[C@H]2C[C@@H](C)[C@H](C(=O)[O-])O2)O1	REAL300004608148	0	50	0.0	-86.01	385.37	9.58	-76.43
CC1=CC=C(CN(CC[NH+](C)C)C(=O)C2=CC=C(CC(=O)[O-])C=C2)O1	REAL300004608149	0	49	0.0	-73.90	388.88	10.70	-63.20
CC1=CC=C(CN(CC[NH+](C)C)C(=O)C2=CC=C(C=CC(=O)[O-])C=C2)O1	REAL300004608150	0	50	0.0	-80.08	398.82	11.22	-68.86
CC1=CC=C(CN(CC[NH+](C)C)C(=O)C=CC2=CC(C(=O)[O-])=CO2)O1	REAL300004608151	0	47	0.0	-79.28	393.69	9.96	-69.32
CC1=CC=C(CN(CC[NH+](C)C)C(=O)COCC2=C(C(=O)[O-])N=CO2)O1	REAL300004608152	0	49	0.0	-93.39	406.42	6.25	-87.14
CC1=CC=C(CN(CC[NH+](C)C)C(=O)C=CC2=CC=C(C(=O)[O-])O2)O1	REAL300004608153	0	47	0.0	-64.39	395.26	10.33	-54.06
CC1=CC=C(CN(CC[NH+](C)C)C(=O)[C@H]2CC[C@@H](C(=O)[O-])C2)O1	REAL300004608154	0	49	0.0	-89.96	378.66	9.89	-80.07
CC1=CC=C(CN(CC[NH+](C)C)C(=O)C2=CC=C(C)C(C(=O)[O-])=C2)O1	REAL300004608155	0	49	0.0	-98.16	386.81	10.57	-87.59
CC1=CC=C(CN(CC[NH+](C)C)C(=O)C2=CN=CC(C(=O)[O-])=C2)O1	REAL300004608156	0	45	0.0	-81.87	362.07	8.09	-73.78
CC1=CC=C(CN(CC[NH+](C)C)C(=O)C2=CC(C(=O)[O-])=CN=C2C)O1	REAL300004608157	0	48	0.0	-63.72	388.32	9.02	-54.70
CC1=CC=C(CN(CC[NH+](C)C)C(=O)CN2C=CC(C(=O)[O-])=N2)O1	REAL300004608158	0	46	0.0	-115.24	379.71	8.59	-106.65
CC1=CC=C(CN(CC[NH+](C)C)C(=O)CCCN2C=CC(C(=O)[O-])=N2)O1	REAL300004608159	0	52	0.0	-104.19	423.32	10.02	-94.17
CC1=CC=C(CN(CC[NH+](C)C)C(=O)[C@H]2CC[C@H]2C(=O)[O-])O1	REAL300004608160	0	46	0.0	-71.75	361.35	9.27	-62.48
CC1=CC=C(CN(CC[NH+](C)C)C(=O)[C@H]2CC[C@@H](CCC(=O)[O-])O2)O1	REAL300004608161	0	53	0.0	-98.46	414.43	10.26	-88.20
CC1=CC=C(CN(CC[NH+](C)C)C(=O)CC[C@@H]2C[C@H](C(=O)[O-])CO2)O1	REAL300004608162	0	53	0.0	-88.30	416.45	9.26	-79.04
CC1=CC=C(CN(CC[NH+](C)C)C(=O)[C@H]2CC[C@H]2C(=O)[O-])O1	REAL300004608163	0	46	0.0	-71.75	361.35	9.27	-62.48
CC1=CC=C(CN(CC[NH+](C)C)C(=O)C2=C(C)C=C(C(=O)[O-])O2)O1	REAL300004608164	0	46	0.0	-74.43	373.33	10.26	-64.17
CC1=CC=C(CN(CC[NH+](C)C)C(=O)[C@@H]2C3C=CC(CC3)[C@@H]2C(=O)[O-])O1	REAL300004608165	0	54	0.0	-80.67	403.24	11.68	-68.99
CC1=CC=C(CN(CC[NH+](C)C)C(=O)C(C(=O)[O-])C(C)C)O1	REAL300004608166	0	48	0.0	-80.32	374.29	9.47	-70.85
CC1=CC=C(CN(CC[NH+](C)C)C(=O)[C@H]2CCCC[C@H]2C(=O)[O-])O1	REAL300004608167	0	52	0.0	-79.76	386.01	10.41	-69.35
CC1=CC=C(CN(CC[NH+](C)C)C(=O)CN2CCCC(C(=O)[O-])C2)O1	REAL300004608168	1	54	0.0	-75.79	412.82	8.48	-67.31
CC1=CC=C(CN(CC[NH+](C)C)C(=O)C2=C(CC(=O)[O-])C3=CC=CC=C3N2)O1	REAL300004608169	0	53	0.0	-78.33	416.64	12.01	-66.32
CC1=CC=C(CN(CC[NH+](C)C)C(=O)CN2C=C(C(=O)[O-])C3=CC=CC=C32)O1	REAL300004608170	0	53	0.0	-111.72	431.67	12.57	-99.15
CC1=CC=C(CN(CC[NH+](C)C)C(=O)C2CC3(CC3C(=O)[O-])C2)O1	REAL300004608171	0	50	0.0	-101.47	388.33	11.49	-89.98
CC1=CC=C(CN(CC[NH+](C)C)C(=O)[C@H]2C[C@@H](C(=O)[O-])C2)O1	REAL300004608172	0	46	0.0	-88.04	355.99	9.12	-78.92
CC1=CC=C(CN(CC[NH+](C)C)C(=O)[C@H]2C[C@]2(C(=O)[O-])C(C)C)O1	REAL300004608173	0	52	0.0	-95.80	405.28	11.34	-84.46
CC1=CC=C(CN(CC[NH+](C)C)C(=O)C2=CC(C(=O)[O-])=CC=C2C)O1	REAL300004608174	0	49	0.0	-67.94	393.60	10.87	-57.07
CC1=CC=C(CN(CC[NH+](C)C)C(=O)C2CC(C)(C(=O)[O-])C2)O1	REAL300004608175	0	49	0.0	-58.49	381.19	9.80	-48.69
CC1=CC=C(CN(CC[NH+](C)C)C(=O)C2=CC(C(=O)[O-])=NN2)O1	REAL300004608176	0	43	0.0	-85.71	348.69	7.37	-78.34
CC1=CC=C(CN(CC[NH+](C)C)C(=O)C2=CN=CC(C(=O)[O-])=C2C)O1	REAL300004608177	0	48	0.0	-71.33	384.64	8.85	-62.48
CCCC(C(=O)[O-])C(=O)N(CC[NH+](C)C)CC1=CC=C(C)O1	REAL300004608178	0	48	0.0	-57.69	370.73	9.31	-48.38
CC1=CC=C(CN(CC[NH+](C)C)C(=O)C2=CC=C(C(=O)[O-])C=C2C)O1	REAL300004608179	0	49	0.0	-71.39	390.88	10.66	-60.73
CC1=CC=C(CN(CC[NH+](C)C)C(=O)C2=CC=C(C(=O)[O-])C=C2Cl)O1	REAL300004608180	0	46	0.0	-71.45	377.88	10.31	-61.14
CC1=CC=C(CN(CC[NH+](C)C)C(=O)C2CC3(CC(C(=O)[O-])C3)C2)O1	REAL300004608181	0	53	0.0	-88.11	407.80	11.08	-77.03
COC1=CC(C(=O)[O-])=NC(C(=O)N(CC[NH+](C)C)CC2=CC=C(C)O2)=C1	REAL300004608182	0	49	0.0	-67.06	394.95	9.23	-57.83
CC1=CC=C(CN(CC[NH+](C)C)C(=O)C2=CC=C(C(=O)[O-])N2C)O1	REAL300004608183	0	47	0.0	-80.68	363.35	9.10	-71.58
CC1=CC=C(CN(CC[NH+](C)C)C(=O)C2=CC=C(CCC(=O)[O-])C=C2)O1	REAL300004608184	0	52	0.0	-79.18	410.28	11.50	-67.68
CC1=CC=C(CN(CC[NH+](C)C)C(=O)CC2(CC(=O)[O-])CC2)O1	REAL300004608185	0	49	0.0	-80.42	385.29	10.24	-70.18
CC1=CC=C(CN(CC[NH+](C)C)C(=O)C2CC3(C2)C(C(=O)[O-])C3(F)F)O1	REAL300004608186	0	50	0.0	-75.02	406.10	10.89	-64.13
CC1=CC=C(CN(CC[NH+](C)C)C(=O)C2=CSC(C(=O)[O-])=N2)O1	REAL300004608187	0	42	0.0	-66.79	358.57	8.62	-58.17
CC1=CC=C(CN(CC[NH+](C)C)C(=O)[C@@]2(C)C[C@H]2C(=O)[O-])O1	REAL300004608188	0	46	0.0	-78.72	354.19	9.33	-69.39
CC1=CC=C(CN(CC[NH+](C)C)C(=O)C2=C(C)SC(C(=O)[O-])=C2)O1	REAL300004608189	0	46	0.0	-67.14	388.38	10.12	-57.02
CC1=CC=C(CN(CC[NH+](C)C)C(=O)C2=CC3=C(SC(C(=O)[O-])=C3)S2)O1	REAL300004608190	0	46	0.0	-83.57	390.47	10.44	-73.13
COC1=CC(C(=O)[O-])=C(Cl)C(C(=O)N(CC[NH+](C)C)CC2=CC=C(C)O2)=C1	REAL300004608191	0	50	0.0	-72.75	405.02	9.67	-63.08
CC1=CC=C(CN(CC[NH+](C)C)C(=O)C2=CC3=C(C(=O)[O-])C=CC=C3S2)O1	REAL300004608192	0	49	0.0	-103.41	398.92	11.06	-92.35
CC1=CC=C(CN(CC[NH+](C)C)C(=O)CCC2=CC=CN=C2C(=O)[O-])O1	REAL300004608193	0	51	0.0	-68.11	407.21	9.93	-58.18
CC1=CC=C(CN(CC[NH+](C)C)C(=O)/C=C/C2=CC=C(C(=O)[O-])C=C2)O1	REAL300004608194	0	50	0.0	-87.94	409.18	11.72	-76.22
CC1=CC=C(CN(CC[NH+](C)C)C(=O)C2=CC3=C(N2)C(C(=O)[O-])=CS3)O1	REAL300004608195	0	47	0.0	-72.15	388.07	10.15	-62.00
CC1=CC=C(CN(CC[NH+](C)C)C(=O)C2=CC3=C(C=C(C(=O)[O-])S3)N2)O1	REAL300004608196	0	47	0.0	-81.04	388.30	10.13	-70.91
CC1=CC=C(CN(CC[NH+](C)C)C(=O)C2=CC3=C(N2)C(C(=O)[O-])=CO3)O1	REAL300004608197	0	47	0.0	-78.24	381.85	9.38	-68.86
CC1=CC=C(CN(CC[NH+](C)C)C(=O)C2=CC=CC(C(=O)[O-])=C2C)O1	REAL300004608198	0	49	0.0	-76.92	388.55	10.76	-66.16
CC1=CC=C(CN(CC[NH+](C)C)C(=O)C=CC2=CC=C(C(=O)[O-])N=C2)O1	REAL300004608199	0	49	0.0	-82.20	404.95	9.95	-72.25
CC1=CC=C(CN(CC[NH+](C)C)C(=O)C2=CC(C(=O)[O-])=CS2)O1	REAL300004608200	0	43	0.0	-94.84	356.99	8.80	-86.04
CC1=CC=C(CN(CC[NH+](C)C)C(=O)[C@@H]2[C@H]3CC[C@H](O3)[C@@H]2C(=O)[O-])O1	REAL300004608201	0	51	0.0	-88.38	393.17	8.91	-79.47
CC1=CC=C(CN(CC[NH+](C)C)C(=O)C2=CC=CC3=C(C(=O)[O-])C=CC=C23)O1	REAL300004608202	0	52	0.0	-78.78	414.61	12.30	-66.48
CC1=CC=C(CN(CC[NH+](C)C)C(=O)[C@@]2(C(C)C)C[C@H]2C(=O)[O-])O1	REAL300004608203	0	52	0.0	-60.91	387.88	10.80	-50.11
CC1=CC=C(CN(CC[NH+](C)C)C(=O)CC2=CC=C(C(=O)[O-])C=C2C)O1	REAL300004608204	0	52	0.0	-97.40	415.01	11.63	-85.77
CC1=CC=C(CN(CC[NH+](C)C)C(=O)CC2=CC(C(=O)[O-])=CS2)O1	REAL300004608205	0	46	0.0	-94.28	389.86	10.29	-83.99
CC1=CC=C(CN(CC[NH+](C)C)C(=O)CC2=CC=C(C(=O)[O-])C(F)=C2)O1	REAL300004608206	0	49	0.0	-100.26	402.85	11.17	-89.09
CC1=CC=C(CN(CC[NH+](C)C)C(=O)[C@H]2[C@@H](C(=O)[O-])C2(C)C)O1	REAL300004608207	0	49	0.0	-86.84	380.55	9.99	-76.85
CC1=CC=C(CN(CC[NH+](C)C)C(=O)C2=C3CCCCC3=C(C(=O)[O-])S2)O1	REAL300004608208	0	53	0.0	-82.09	412.46	11.55	-70.54
CC1=NN(C)C=C1C(C)NC(=O)C[N@@H+]1CCCC(C(=O)[O-])C1	REAL300004608280	0	46	0.0	-53.71	351.28	6.58	-47.13
CC1=NN(C)C=C1C(C)NC(=O)C[N@H+]1CCCC(C(=O)[O-])C1	REAL300004608280	1	46	0.0	-52.92	351.32	6.58	-46.34
COC1=CC(C(C)NC(=O)C[N@@H+]2CCCC(C(=O)[O-])C2)=CC=C1OCCO	REAL300004608387	0	55	0.0	-56.16	425.52	5.29	-50.87
COC1=CC(C(C)NC(=O)C[N@H+]2CCCC(C(=O)[O-])C2)=CC=C1OCCO	REAL300004608387	1	55	0.0	-56.69	426.66	5.33	-51.36
CC1=NC2=CC=CC=C2N1CCNC(=O)C[N@@H+]1CCCC(C(=O)[O-])C1	REAL300004608512	0	49	0.0	-59.44	378.74	8.75	-50.69
CC1=NC2=CC=CC=C2N1CCNC(=O)C[N@H+]1CCCC(C(=O)[O-])C1	REAL300004608512	1	49	0.0	-55.88	376.82	8.30	-47.58
CCOC1=CC=C(NC(=O)C[N@@H+]2CCCC(C(=O)[O-])C2)C=C1CO	REAL300004608686	0	48	0.0	-50.81	371.30	5.07	-45.74
CCOC1=CC=C(NC(=O)C[N@H+]2CCCC(C(=O)[O-])C2)C=C1CO	REAL300004608686	1	48	0.0	-50.13	366.08	5.08	-45.05
CS(=O)(=O)N1CCN(CCNC(=O)C[N@@H+]2CCCC(C(=O)[O-])C2)CC1	REAL300004608810	0	53	0.0	-56.31	402.19	1.79	-54.52
CS(=O)(=O)N1CCN(CCNC(=O)C[N@H+]2CCCC(C(=O)[O-])C2)CC1	REAL300004608810	1	53	0.0	-58.68	409.04	1.80	-56.88
O=C([O-])C1=CC=C(C(=O)N2CCCC2C[NH+]2CCCCC2)C=C1	REAL300004608856	0	47	0.0	-65.60	338.49	9.59	-56.01
O=C([O-])COC1=CC=CC(C(=O)N2CCCC2C[NH+]2CCCCC2)=C1	REAL300004608857	0	51	0.0	-83.49	367.84	9.67	-73.82
O=C([O-])C1=CC=CC(C(=O)N2CCCC2C[NH+]2CCCCC2)=C1	REAL300004608858	0	47	0.0	-87.38	339.70	9.53	-77.85
O=C([O-])C1=CC=C(C(=O)N2CCCC2C[NH+]2CCCCC2)S1	REAL300004608859	0	44	0.0	-66.90	339.68	8.86	-58.04
O=C([O-])C1=CC=CC(C(=O)N2CCCC2C[NH+]2CCCCC2)=N1	REAL300004608860	0	46	0.0	-61.74	349.62	9.09	-52.65
CCOC1=CC(C(=O)N2CCCC2C[NH+]2CCCCC2)=CC=C1OCC(=O)[O-]	REAL300004608861	0	58	0.0	-70.75	433.70	10.75	-60.00
O=C([O-])C1=CC=C(CCC(=O)N2CCCC2C[NH+]2CCCCC2)C=C1	REAL300004608862	0	53	0.0	-72.80	396.11	11.71	-61.09
O=C([O-])C1=CC(C(=O)N2CCCC2C[NH+]2CCCCC2)=CC=N1	REAL300004608863	0	46	0.0	-87.46	335.66	7.76	-79.70
O=C([O-])C1=CC=C(C=CC(=O)N2CCCC2C[NH+]2CCCCC2)C=C1	REAL300004608864	0	51	0.0	-72.01	383.40	11.38	-60.63
O=C([O-])C1=CC(C(=O)N2CCCC2C[NH+]2CCCCC2)=CC([N+](=O)[O-])=C1	REAL300004608865	0	49	0.0	-69.16	377.53	10.64	-58.52
O=C([O-])C1=CC(C(=O)N2CCCC2C[NH+]2CCCCC2)=CC([N+](=O)[O-])=C1	REAL300004608866	0	49	0.0	-69.16	377.53	10.64	-58.52
CC1=C(C(=O)[O-])C=NN1C1=CC=C(C(=O)N2CCCC2C[NH+]2CCCCC2)C=C1	REAL300004608867	0	57	0.0	-77.17	414.64	11.08	-66.09
O=C([O-])C1=CC=C(C(=O)N2CCCC2C[NH+]2CCCCC2)O1	REAL300004608868	0	44	0.0	-62.22	333.28	8.61	-53.61
O=C([O-])C1=CC=CC=C1CCC(=O)N1CCCC1C[NH+]1CCCCC1	REAL300004608869	0	53	0.0	-66.59	387.54	11.40	-55.19
CC1=CC(C(=O)N2CCCC2C[NH+]2CCCCC2)=CC(C)=C1OCC(=O)[O-]	REAL300004608870	0	57	0.0	-71.81	424.76	11.81	-60.00
O=C([O-])C1=CC=CC(CC(=O)N2CCCC2C[NH+]2CCCCC2)=C1	REAL300004608871	0	50	0.0	-70.56	374.73	10.89	-59.67
O=C([O-])C1CCCC(C(=O)N2CCCC2C[NH+]2CCCCC2)C1	REAL300004608872	0	53	0.0	-72.09	369.26	10.19	-61.90
O=C([O-])C1=CC=C(C(=O)N2CCCC2C[NH+]2CCCCC2)C=N1	REAL300004608873	0	46	0.0	-63.11	336.04	7.63	-55.48
O=C([O-])C1=CC=C(C(=O)N2CCCC2C[NH+]2CCCCC2)N=C1	REAL300004608874	0	46	0.0	-62.03	347.84	9.18	-52.85
CC(C)(CC(=O)[O-])CC(=O)N1CCCC1C[NH+]1CCCCC1	REAL300004608875	0	52	0.0	-64.87	359.49	9.62	-55.25
O=C([O-])C1=CC=C(C(=O)N2CCCC2C[NH+]2CCCCC2)C(F)=C1	REAL300004608876	0	47	0.0	-69.06	342.77	9.52	-59.54
O=C([O-])C1=CN=C(C(=O)N2CCCC2C[NH+]2CCCCC2)C=N1	REAL300004608877	0	45	0.0	-64.55	343.45	7.32	-57.23
O=C([O-])[C@H]1CC[C@H](C(=O)N2CCCC2C[NH+]2CCCCC2)CC1	REAL300004608878	0	53	0.0	-67.87	373.27	10.16	-57.71
O=C([O-])C1CCC(C(=O)N2CCCC2C[NH+]2CCCCC2)CC1	REAL300004608879	0	53	0.0	-67.86	373.31	10.19	-57.67
O=C([O-])C1=CC=C(CC(=O)N2CCCC2C[NH+]2CCCCC2)C=C1	REAL300004608880	0	50	0.0	-74.67	374.73	10.91	-63.76
O=C([O-])C1=CN(CC(=O)N2CCCC2C[NH+]2CCCCC2)N=N1	REAL300004608881	0	46	0.0	-75.28	351.88	6.84	-68.44
CC1=NC(C(=O)N2CCCC2C[NH+]2CCCCC2)=CC=C1C(=O)[O-]	REAL300004608882	0	49	0.0	-61.92	361.14	9.38	-52.54
O=C([O-])C1=CC(Br)=CC(C(=O)N2CCCC2C[NH+]2CCCCC2)=C1	REAL300004608883	0	47	0.0	-73.73	354.06	10.11	-63.62
O=C([O-])C1=CC=C(C(=O)N2CCCC2C[NH+]2CCCCC2)C=C1	REAL300004608884	0	47	0.0	-65.60	338.49	9.59	-56.01
O=C([O-])[C@@H]1CC[C@H](C(=O)N2CCCC2C[NH+]2CCCCC2)C1	REAL300004608885	0	50	0.0	-71.35	360.18	9.85	-61.50
O=C([O-])CC1=CC=CC(C(=O)N2CCCC2C[NH+]2CCCCC2)=C1	REAL300004608886	0	50	0.0	-74.64	358.94	10.16	-64.48
O=C([O-])CC1=C(C(=O)N2CCCC2C[NH+]2CCCCC2)C=CO1	REAL300004608887	0	47	0.0	-68.31	347.38	8.77	-59.54
CC1=COC(CC(=O)[O-])=C1C(=O)N1CCCC1C[NH+]1CCCCC1	REAL300004608888	0	50	0.0	-58.00	374.61	9.60	-48.40
O=C([O-])C1=CC=NC(C(=O)N2CCCC2C[NH+]2CCCCC2)=C1	REAL300004608889	0	46	0.0	-65.75	344.93	8.88	-56.87
O=C([O-])C1CCC(CC(=O)N2CCCC2C[NH+]2CCCCC2)CC1	REAL300004608890	0	56	0.0	-70.25	394.85	11.15	-59.10
CC(C)(CC(=O)[O-])CC(=O)N1CCCC1C[NH+]1CCCCC1	REAL300004608891	0	52	0.0	-64.87	359.49	9.62	-55.25
O=C([O-])C1=C2N=CC=C(C(=O)N3CCCC3C[NH+]3CCCCC3)N2N=C1	REAL300004608892	0	49	0.0	-77.37	370.77	9.74	-67.63
O=C([O-])CC1=C(C(=O)N2CCCC2C[NH+]2CCCCC2)NC2=CC=CC=C21	REAL300004608893	0	54	0.0	-73.70	398.01	11.03	-62.67
O=C([O-])C1=CC(C(=O)N2CCCC2C[NH+]2CCCCC2)=NO1	REAL300004608894	0	43	0.0	-60.31	331.69	8.22	-52.09
O=C([O-])C1=CC=C2CCCC(CC(=O)N3CCCC3C[NH+]3CCCCC3)C2=C1	REAL300004608895	0	60	0.0	-71.00	433.13	13.34	-57.66
CC1=C(C(=O)N2CCCC2C[NH+]2CCCCC2)C=C(C(=O)[O-])O1	REAL300004608896	0	47	0.0	-65.19	348.17	8.97	-56.22
CC1=C(C(=O)[O-])OC(C(=O)N2CCCC2C[NH+]2CCCCC2)=C1	REAL300004608897	0	47	0.0	-62.90	355.12	9.43	-53.47
O=C([O-])C1=CN(CC(=O)N2CCCC2C[NH+]2CCCCC2)N=C1	REAL300004608898	0	47	0.0	-72.03	356.79	8.32	-63.71
O=C([O-])C=CC1=CC=C(C(=O)N2CCCC2C[NH+]2CCCCC2)O1	REAL300004608899	0	48	0.0	-65.07	371.39	10.01	-55.06
O=C([O-])COC1=CC=C(C(=O)N2CCCC2C[NH+]2CCCCC2)C=C1	REAL300004608900	0	51	0.0	-71.88	370.69	9.81	-62.07
O=C([O-])CSCCC(=O)N1CCCC1C[NH+]1CCCCC1	REAL300004608901	0	47	0.0	-64.61	359.88	9.42	-55.19
O=C([O-])C1=CC=C(C(=O)N2CCCC2C[NH+]2CCCCC2)N=C1	REAL300004608902	0	46	0.0	-62.03	347.84	9.18	-52.85
CN1N=C(C(=O)[O-])C=C1C(=O)N1CCCC1C[NH+]1CCCCC1	REAL300004608903	0	47	0.0	-70.74	347.31	7.50	-63.24
C[C@@H]1C[C@H](C(=O)N2CCCC2C[NH+]2CCCCC2)O[C@H]1C(=O)[O-]	REAL300004608904	0	51	0.0	-72.76	369.43	9.51	-63.25
O=C([O-])CC1=CC=C(C(=O)N2CCCC2C[NH+]2CCCCC2)C=C1	REAL300004608905	0	50	0.0	-61.75	360.78	10.37	-51.38
O=C([O-])C=CC1=CC=C(C(=O)N2CCCC2C[NH+]2CCCCC2)C=C1	REAL300004608906	0	51	0.0	-71.91	370.52	10.88	-61.03
O=C([O-])C1=COC(C=CC(=O)N2CCCC2C[NH+]2CCCCC2)=C1	REAL300004608907	0	48	0.0	-68.57	371.82	9.84	-58.73
O=C([O-])C1=C(COCC(=O)N2CCCC2C[NH+]2CCCCC2)OC=N1	REAL300004608908	0	50	0.0	-74.93	382.82	5.93	-69.00
O=C([O-])C1=CC=C(C=CC(=O)N2CCCC2C[NH+]2CCCCC2)O1	REAL300004608909	0	48	0.0	-67.24	369.48	9.99	-57.25
O=C([O-])[C@@H]1CC[C@H](C(=O)N2CCCC2C[NH+]2CCCCC2)C1	REAL300004608910	0	50	0.0	-71.35	360.18	9.85	-61.50
CC1=CC=C(C(=O)N2CCCC2C[NH+]2CCCCC2)C=C1C(=O)[O-]	REAL300004608911	0	50	0.0	-68.27	367.60	10.29	-57.98
O=C([O-])C1=CN=CC(C(=O)N2CCCC2C[NH+]2CCCCC2)=C1	REAL300004608912	0	46	0.0	-72.99	334.83	7.61	-65.38
CC1=NC=C(C(=O)[O-])C=C1C(=O)N1CCCC1C[NH+]1CCCCC1	REAL300004608913	0	49	0.0	-61.13	363.81	8.81	-52.32
O=C([O-])C1=NN(CC(=O)N2CCCC2C[NH+]2CCCCC2)C=C1	REAL300004608914	0	47	0.0	-82.90	360.07	8.59	-74.31
O=C([O-])C1=NN(CCCC(=O)N2CCCC2C[NH+]2CCCCC2)C=C1	REAL300004608915	0	53	0.0	-80.83	399.74	9.76	-71.07
O=C([O-])CC[C@@H]1CC[C@H](C(=O)N2CCCC2C[NH+]2CCCCC2)O1	REAL300004608916	0	54	0.0	-71.44	391.32	10.01	-61.43
O=C([O-])[C@@H]1CO[C@H](CCC(=O)N2CCCC2C[NH+]2CCCCC2)C1	REAL300004608917	0	54	0.0	-65.83	395.77	9.27	-56.56
CC1=C(C(=O)N2CCCC2C[NH+]2CCCCC2)OC(C(=O)[O-])=C1	REAL300004608918	0	47	0.0	-63.15	355.05	9.50	-53.65
O=C([O-])[C@H]1C2C=CC(CC2)[C@H]1C(=O)N1CCCC1C[NH+]1CCCCC1	REAL300004608919	0	55	0.0	-60.65	376.54	11.73	-48.92
O=C([O-])[C@@H]1CCCC[C@@H]1C(=O)N1CCCC1C[NH+]1CCCCC1	REAL300004608920	0	53	0.0	-64.94	358.75	10.57	-54.37
O=C([O-])C1CCCN(CC(=O)N2CCCC2C[NH+]2CCCCC2)C1	REAL300004608921	1	55	0.0	-67.63	389.07	8.11	-59.52
O=C([O-])CC1=C(C(=O)N2CCCC2C[NH+]2CCCCC2)NC2=CC=CC=C21	REAL300004608922	0	54	0.0	-73.70	398.01	11.03	-62.67
O=C([O-])C1=CN(CC(=O)N2CCCC2C[NH+]2CCCCC2)C2=CC=CC=C12	REAL300004608923	0	54	0.0	-81.16	408.05	12.29	-68.87
O=C([O-])C1CC12CC(C(=O)N1CCCC1C[NH+]1CCCCC1)C2	REAL300004608924	0	51	0.0	-66.12	370.86	10.52	-55.60
CC(C)[C@@]1(C(=O)[O-])C[C@@H]1C(=O)N1CCCC1C[NH+]1CCCCC1	REAL300004608925	0	53	0.0	-64.93	380.99	10.25	-54.68
CC1=CC=C(C(=O)[O-])C=C1C(=O)N1CCCC1C[NH+]1CCCCC1	REAL300004608926	0	50	0.0	-68.06	368.04	10.42	-57.64
CC1(C(=O)[O-])CC(C(=O)N2CCCC2C[NH+]2CCCCC2)C1	REAL300004608927	0	50	0.0	-61.66	358.90	9.59	-52.07
O=C([O-])C1=NNC(C(=O)N2CCCC2C[NH+]2CCCCC2)=C1	REAL300004608928	0	44	0.0	-74.02	333.20	6.87	-67.15
CC1=C(C(=O)[O-])C=NC=C1C(=O)N1CCCC1C[NH+]1CCCCC1	REAL300004608929	0	49	0.0	-67.84	356.64	8.52	-59.32
CC1=CC(C(=O)[O-])=CC=C1C(=O)N1CCCC1C[NH+]1CCCCC1	REAL300004608930	0	50	0.0	-70.99	371.27	10.71	-60.28
O=C([O-])C1=CC=C(C(=O)N2CCCC2C[NH+]2CCCCC2)C(Cl)=C1	REAL300004608931	0	47	0.0	-66.85	350.93	9.92	-56.93
O=C([O-])C1CC2(C1)CC(C(=O)N1CCCC1C[NH+]1CCCCC1)C2	REAL300004608932	0	54	0.0	-68.35	393.75	11.25	-57.10
COC1=CC(C(=O)[O-])=NC(C(=O)N2CCCC2C[NH+]2CCCCC2)=C1	REAL300004608933	0	50	0.0	-59.41	378.32	8.49	-50.92
CN1C(C(=O)[O-])=CC=C1C(=O)N1CCCC1C[NH+]1CCCCC1	REAL300004608934	0	48	0.0	-69.36	347.67	9.03	-60.33
O=C([O-])CCC1=CC=C(C(=O)N2CCCC2C[NH+]2CCCCC2)C=C1	REAL300004608935	0	53	0.0	-70.90	382.17	11.17	-59.73
O=C([O-])CC1(CC(=O)N2CCCC2C[NH+]2CCCCC2)CC1	REAL300004608936	0	50	0.0	-62.49	364.70	10.18	-52.31
O=C([O-])C1C(F)(F)C12CC(C(=O)N1CCCC1C[NH+]1CCCCC1)C2	REAL300004608937	0	51	0.0	-62.04	383.87	10.70	-51.34
O=C([O-])C1=NC(C(=O)N2CCCC2C[NH+]2CCCCC2)=CS1	REAL300004608938	0	43	0.0	-58.91	341.31	7.96	-50.95
CC1=C(C(=O)N2CCCC2C[NH+]2CCCCC2)C=C(C(=O)[O-])S1	REAL300004608939	0	47	0.0	-63.17	360.10	9.86	-53.31
O=C([O-])C1=CC2=C(S1)SC(C(=O)N1CCCC1C[NH+]1CCCCC1)=C2	REAL300004608940	0	47	0.0	-72.63	375.51	10.30	-62.33
COC1=CC(C(=O)[O-])=C(Cl)C(C(=O)N2CCCC2C[NH+]2CCCCC2)=C1	REAL300004608941	0	51	0.0	-71.22	387.43	9.64	-61.58
O=C([O-])C1=C2C=C(C(=O)N3CCCC3C[NH+]3CCCCC3)SC2=CC=C1	REAL300004608942	0	50	0.0	-76.26	380.49	10.96	-65.30
O=C([O-])C1=NC=CC=C1CCC(=O)N1CCCC1C[NH+]1CCCCC1	REAL300004608943	0	52	0.0	-64.64	384.24	9.63	-55.01
O=C([O-])C1=CC=C(/C=C/C(=O)N2CCCC2C[NH+]2CCCCC2)C=C1	REAL300004608944	0	51	0.0	-72.38	387.36	11.62	-60.76
O=C([O-])C1=CSC2=C1NC(C(=O)N1CCCC1C[NH+]1CCCCC1)=C2	REAL300004608945	0	48	0.0	-64.48	374.65	9.56	-54.92
O=C([O-])C1=CC2=C(C=C(C(=O)N3CCCC3C[NH+]3CCCCC3)N2)S1	REAL300004608946	0	48	0.0	-71.65	371.40	9.45	-62.20
O=C([O-])C1=COC2=C1NC(C(=O)N1CCCC1C[NH+]1CCCCC1)=C2	REAL300004608947	0	48	0.0	-65.04	362.58	8.47	-56.57
CC1=C(C(=O)[O-])C=CC=C1C(=O)N1CCCC1C[NH+]1CCCCC1	REAL300004608948	0	50	0.0	-73.71	363.24	10.39	-63.32
O=C([O-])C1=CC=C(C=CC(=O)N2CCCC2C[NH+]2CCCCC2)C=N1	REAL300004608949	0	50	0.0	-73.89	379.17	9.60	-64.29
O=C([O-])C1=CSC(C(=O)N2CCCC2C[NH+]2CCCCC2)=C1	REAL300004608950	0	44	0.0	-74.53	338.73	8.77	-65.76
O=C([O-])[C@H]1[C@@H]2CC[C@@H](O2)[C@H]1C(=O)N1CCCC1C[NH+]1CCCCC1	REAL300004608951	0	52	0.0	-50.51	373.39	8.60	-41.91
O=C([O-])C1=CC=CC2=C(C(=O)N3CCCC3C[NH+]3CCCCC3)C=CC=C12	REAL300004608952	0	53	0.0	-75.34	386.40	11.86	-63.48
CC(C)[C@]1(C(=O)N2CCCC2C[NH+]2CCCCC2)C[C@H]1C(=O)[O-]	REAL300004608953	0	53	0.0	-60.27	373.94	9.86	-50.41
CC1=CC(C(=O)[O-])=CC=C1CC(=O)N1CCCC1C[NH+]1CCCCC1	REAL300004608954	0	53	0.0	-75.95	391.46	11.37	-64.58
O=C([O-])C1=CSC(CC(=O)N2CCCC2C[NH+]2CCCCC2)=C1	REAL300004608955	0	47	0.0	-72.95	366.29	10.04	-62.91
O=C([O-])C1=CC=C(CC(=O)N2CCCC2C[NH+]2CCCCC2)C=C1F	REAL300004608956	0	50	0.0	-77.80	379.28	10.94	-66.86
CC1(C)[C@H](C(=O)[O-])[C@@H]1C(=O)N1CCCC1C[NH+]1CCCCC1	REAL300004608957	0	50	0.0	-52.91	355.72	9.70	-43.21
O=C([O-])C1=C2CCCCC2=C(C(=O)N2CCCC2C[NH+]2CCCCC2)S1	REAL300004608958	0	54	0.0	-68.18	394.74	11.27	-56.91
CC1=CC2=NC(CNC(=O)C[N@@H+]3CCCC(C(=O)[O-])C3)=CN2C=C1	REAL300004609033	0	46	0.0	-49.68	358.75	8.56	-41.12
CC1=CC2=NC(CNC(=O)C[N@H+]3CCCC(C(=O)[O-])C3)=CN2C=C1	REAL300004609033	1	46	0.0	-52.52	365.11	8.58	-43.94
CC(C)(C)CC[NH+]1CCN(C(=O)C2=CC=C(C(=O)[O-])C=C2)CC1	REAL300004609078	0	49	0.0	-77.32	363.41	9.80	-67.52
CC(C)(C)CC[NH+]1CCN(C(=O)C2=CC=CC(OCC(=O)[O-])=C2)CC1	REAL300004609079	0	53	0.0	-83.04	395.96	10.12	-72.92
CC(C)(C)CC[NH+]1CCN(C(=O)C2=CC=CC(C(=O)[O-])=C2)CC1	REAL300004609080	0	49	0.0	-83.15	366.19	9.89	-73.26
CC(C)(C)CC[NH+]1CCN(C(=O)C2=CC=C(C(=O)[O-])S2)CC1	REAL300004609081	0	46	0.0	-71.36	356.63	8.95	-62.41
CC(C)(C)CC[NH+]1CCN(C(=O)C2=CC=CC(C(=O)[O-])=N2)CC1	REAL300004609082	0	48	0.0	-56.26	360.67	8.91	-47.35
CC(SC1=CC=CC=C1C(=O)N1CC[NH+](CCC(C)(C)C)CC1)C(=O)[O-]	REAL300004609083	0	56	0.0	-72.77	424.15	11.74	-61.03
CCOC1=CC(C(=O)N2CC[NH+](CCC(C)(C)C)CC2)=CC=C1OCC(=O)[O-]	REAL300004609084	0	60	0.0	-83.02	446.12	10.78	-72.24
CC(C)(C)CC[NH+]1CCN(C(=O)CCC2=CC=C(C(=O)[O-])C=C2)CC1	REAL300004609085	0	55	0.0	-81.76	411.61	11.71	-70.05
CC(C)(C)CC[NH+]1CCN(C(=O)C2=CC=NC(C(=O)[O-])=C2)CC1	REAL300004609086	0	48	0.0	-88.35	360.52	8.07	-80.28
CC(C)(C)CC[NH+]1CCN(C(=O)C=CC2=CC=C(C(=O)[O-])C=C2)CC1	REAL300004609087	0	53	0.0	-82.61	398.94	11.37	-71.24
CC(C)(C)CC[NH+]1CCN(C(=O)C2=CC(C(=O)[O-])=CC([N+](=O)[O-])=C2)CC1	REAL300004609088	0	51	0.0	-63.18	392.03	10.49	-52.69
CC(C)(C)CC[NH+]1CCN(C(=O)C2=CC(C(=O)[O-])=CC([N+](=O)[O-])=C2)CC1	REAL300004609089	0	51	0.0	-63.18	392.03	10.49	-52.69
CC1=C(C(=O)[O-])C=NN1C1=CC=C(C(=O)N2CC[NH+](CCC(C)(C)C)CC2)C=C1	REAL300004609090	0	59	0.0	-84.21	440.52	11.44	-72.77
CC(C)(C)CC[NH+]1CCN(C(=O)C2=CC(C(=O)[O-])=NN2C2=CC=CC=C2)CC1	REAL300004609091	0	56	0.0	-75.30	421.28	11.02	-64.28
CC(C)(C)CC[NH+]1CCN(C(=O)C2=CC=C(C(=O)[O-])O2)CC1	REAL300004609092	0	46	0.0	-62.25	349.54	8.63	-53.62
CC(C)(C)CC[NH+]1CCN(C(=O)CCC2=CC=CC=C2C(=O)[O-])CC1	REAL300004609093	0	55	0.0	-68.59	403.02	11.46	-57.13
CC1=CC(C(=O)N2CC[NH+](CCC(C)(C)C)CC2)=CC(C)=C1OCC(=O)[O-]	REAL300004609094	0	59	0.0	-80.26	439.00	11.64	-68.62
CC(C)(C)CC[NH+]1CCN(C(=O)CC2=CC=CC(C(=O)[O-])=C2)CC1	REAL300004609095	0	52	0.0	-89.17	390.65	10.90	-78.27
CC(C)(C)CC[NH+]1CCN(C(=O)C2CCCC(C(=O)[O-])C2)CC1	REAL300004609096	0	55	0.0	-87.02	380.68	9.99	-77.03
CC(C)(C)CC[NH+]1CCN(C(=O)C2=CC=C(C(=O)[O-])N=C2)CC1	REAL300004609097	0	48	0.0	-76.03	361.87	8.02	-68.01
CC(C)(C)CC[NH+]1CCN(C(=O)C2=CC=C(C(=O)[O-])C=N2)CC1	REAL300004609098	0	48	0.0	-65.39	359.99	8.92	-56.47
CC(C)(C)CC[NH+]1CCN(C(=O)CC(C)(C)CC(=O)[O-])CC1	REAL300004609099	0	54	0.0	-76.92	374.67	9.63	-67.29
CC(C)(C)CC[NH+]1CCN(C(=O)C2=CC=C(C(=O)[O-])C=C2F)CC1	REAL300004609100	0	49	0.0	-75.90	372.10	9.95	-65.95
CC(C)(C)CC[NH+]1CCN(C(=O)C2=CN=C(C(=O)[O-])C=N2)CC1	REAL300004609101	0	47	0.0	-68.89	355.99	7.13	-61.76
CC(C)(C)CC[NH+]1CCN(C(=O)[C@H]2CC[C@H](C(=O)[O-])CC2)CC1	REAL300004609102	0	55	0.0	-76.33	390.80	10.32	-66.01
CC(C)(C)CC[NH+]1CCN(C(=O)C2CCC(C(=O)[O-])CC2)CC1	REAL300004609103	0	55	0.0	-77.15	391.01	10.28	-66.87
CC(C)(C)CC[NH+]1CCN(C(=O)CC2=CC=C(C(=O)[O-])C=C2)CC1	REAL300004609104	0	52	0.0	-90.78	390.22	10.91	-79.87
CC(C)(C)CC[NH+]1CCN(C(=O)CN2C=C(C(=O)[O-])N=N2)CC1	REAL300004609105	0	48	0.0	-92.96	367.82	6.84	-86.12
CC1=NC(C(=O)N2CC[NH+](CCC(C)(C)C)CC2)=CC=C1C(=O)[O-]	REAL300004609106	0	51	0.0	-65.79	376.92	9.43	-56.36
CC(C)(C)CC[NH+]1CCN(C(=O)C2=CC(Br)=CC(C(=O)[O-])=C2)CC1	REAL300004609107	0	49	0.0	-79.39	385.33	10.41	-68.98
CC(C)(C)CC[NH+]1CCN(C(=O)C2=CC=C(C(=O)[O-])C=C2)CC1	REAL300004609108	0	49	0.0	-77.32	363.41	9.80	-67.52
CC(C)(C)CC[NH+]1CCN(C(=O)[C@H]2CC[C@@H](C(=O)[O-])C2)CC1	REAL300004609109	0	52	0.0	-85.24	369.41	9.56	-75.68
CC(C)(C)CC[NH+]1CCN(C(=O)C2=CC=CC(CC(=O)[O-])=C2)CC1	REAL300004609110	0	52	0.0	-82.51	386.27	10.59	-71.92
CC(C)(C)CC[NH+]1CCN(C(=O)C2=CC=CC=C2C2=CC=CC=C2C(=O)[O-])CC1	REAL300004609111	0	59	0.0	-81.61	434.31	13.79	-67.82
CC(C)(C)CC[NH+]1CCN(C(=O)C2=C(CC(=O)[O-])OC=C2)CC1	REAL300004609112	0	49	0.0	-69.71	367.31	8.91	-60.80
CC1=COC(CC(=O)[O-])=C1C(=O)N1CC[NH+](CCC(C)(C)C)CC1	REAL300004609113	0	52	0.0	-46.63	386.53	9.43	-37.20
CC(C)(C)CC[NH+]1CCN(C(=O)C2=CC(C(=O)[O-])=CC=N2)CC1	REAL300004609114	0	48	0.0	-75.07	360.52	8.99	-66.08
CC(C)(C)CC[NH+]1CCN(C(=O)C23CC(C(=O)[O-])(C2)C3)CC1	REAL300004609115	0	50	0.0	-75.50	364.08	9.57	-65.93
CC(C)(C)CC[NH+]1CCN(C(=O)CC2CCC(C(=O)[O-])CC2)CC1	REAL300004609116	0	58	0.0	-72.17	402.43	10.91	-61.26
CC(C)(C)CC[NH+]1CCN(C(=O)C23CCC(C(=O)[O-])(CC2)C3)CC1	REAL300004609117	0	56	0.0	-88.28	392.18	10.31	-77.97
CC(C)(C)CC[NH+]1CCN(C(=O)C23CCC(C(=O)[O-])(CC2)CC3)CC1	REAL300004609118	0	59	0.0	-80.92	400.08	10.49	-70.43
CC(C)(C)CC[NH+]1CCN(C(=O)CC(C)(C)CC(=O)[O-])CC1	REAL300004609119	0	54	0.0	-76.92	374.67	9.63	-67.29
CC(C)(C)CC[NH+]1CCN(C(=O)C2=CC=NC3=C(C(=O)[O-])C=NN32)CC1	REAL300004609120	0	51	0.0	-89.80	394.05	8.90	-80.90
CC(C)(C)CC[NH+]1CCN(C(=O)C2=C(CC(=O)[O-])C3=CC=CC=C3N2)CC1	REAL300004609121	0	56	0.0	-74.79	419.98	10.46	-64.33
CC(C)(C)CC[NH+]1CCN(C(=O)C2=NOC(C(=O)[O-])=C2)CC1	REAL300004609122	0	45	0.0	-65.43	343.95	8.07	-57.36
CC(C)(C)CC[NH+]1CCN(C(=O)C2(C(=O)[O-])CCCC2)CC1	REAL300004609123	0	52	0.0	-57.44	364.40	9.29	-48.15
CC(C)(C)CC[NH+]1CCN(C(=O)CC2CCCC3=CC=C(C(=O)[O-])C=C32)CC1	REAL300004609124	0	62	0.0	-71.78	444.90	13.14	-58.64
CC1=C(C(=O)N2CC[NH+](CCC(C)(C)C)CC2)C=C(C(=O)[O-])O1	REAL300004609125	0	49	0.0	-69.07	369.77	9.13	-59.94
CC1=C(C(=O)[O-])OC(C(=O)N2CC[NH+](CCC(C)(C)C)CC2)=C1	REAL300004609126	0	49	0.0	-62.30	367.45	9.20	-53.10
CC(C)(C)CC[NH+]1CCN(C(=O)CN2C=C(C(=O)[O-])C=N2)CC1	REAL300004609127	0	49	0.0	-88.24	372.69	8.33	-79.91
CC(C)(C)CC[NH+]1CCN(C(=O)C2=CC=C(C=CC(=O)[O-])O2)CC1	REAL300004609128	0	50	0.0	-66.81	382.23	9.82	-56.99
CC(C)(C)CC[NH+]1CCN(C(=O)C2(C(=O)[O-])CC3(CCC3)C2)CC1	REAL300004609129	0	56	0.0	-57.31	392.53	10.45	-46.86
CC(C)(C)CC[NH+]1CCN(C(=O)C2=CC=C(OCC(=O)[O-])C=C2)CC1	REAL300004609130	0	53	0.0	-76.28	396.77	10.16	-66.12
CC(C)(C)CC[NH+]1CCN(C(=O)C2CC(C(=O)[O-])=NN2C2=CC=CC=C2)CC1	REAL300004609131	0	58	0.0	-88.95	433.43	10.76	-78.19
CC(C)(C)CC[NH+]1CCN(C(=O)CCSCC(=O)[O-])CC1	REAL300004609132	0	49	0.0	-74.74	375.35	9.39	-65.35
CC(C)(C)CC[NH+]1CCN(C(=O)C2=CC=C(C(=O)[O-])C=N2)CC1	REAL300004609133	0	48	0.0	-65.39	359.99	8.92	-56.47
CN1N=C(C(=O)[O-])C=C1C(=O)N1CC[NH+](CCC(C)(C)C)CC1	REAL300004609134	0	49	0.0	-72.64	364.61	7.58	-65.06
C[C@@H]1C[C@H](C(=O)N2CC[NH+](CCC(C)(C)C)CC2)O[C@H]1C(=O)[O-]	REAL300004609135	0	53	0.0	-83.30	384.35	9.58	-73.72
CC(C)(C)CC[NH+]1CCN(C(=O)C(C)(C)CCC(=O)[O-])CC1	REAL300004609136	0	54	0.0	-83.92	375.11	9.19	-74.73
CC(C)(C)CC[NH+]1CCN(C(=O)C2=CC=C(CC(=O)[O-])C=C2)CC1	REAL300004609137	0	52	0.0	-76.30	385.59	10.58	-65.72
CC(C)(C)CC[NH+]1CCN(C(=O)C2=CC=C(C=CC(=O)[O-])C=C2)CC1	REAL300004609138	0	53	0.0	-79.03	397.43	11.18	-67.85
CC(C)(C)CC[NH+]1CCN(C(=O)C=CC2=CC(C(=O)[O-])=CO2)CC1	REAL300004609139	0	50	0.0	-78.84	383.49	9.62	-69.22
CC(C)(C)CC[NH+]1CCN(C(=O)C2=CC=CC=C2CCC(=O)[O-])CC1	REAL300004609140	0	55	0.0	-74.54	404.85	11.35	-63.19
CC(C)(C)CC[NH+]1CCN(C(=O)COCC2=C(C(=O)[O-])N=CO2)CC1	REAL300004609141	0	52	0.0	-85.51	398.32	5.98	-79.53
CC(C)(C)CC[NH+]1CCN(C(=O)C=CC2=CC=C(C(=O)[O-])O2)CC1	REAL300004609142	0	50	0.0	-71.48	385.07	9.98	-61.50
CC(C)(C)CC[NH+]1CCN(C(=O)[C@H]2CC[C@@H](C(=O)[O-])C2)CC1	REAL300004609143	0	52	0.0	-85.24	369.41	9.56	-75.68
CC1=CC=C(C(=O)N2CC[NH+](CCC(C)(C)C)CC2)C=C1C(=O)[O-]	REAL300004609144	0	52	0.0	-83.41	381.68	10.39	-73.02
CC(C)(C)CC[NH+]1CCN(C(=O)C2=CN=CC(C(=O)[O-])=C2)CC1	REAL300004609145	0	48	0.0	-77.81	360.17	7.97	-69.84
CC1=NC=C(C(=O)[O-])C=C1C(=O)N1CC[NH+](CCC(C)(C)C)CC1	REAL300004609146	0	51	0.0	-65.91	378.99	8.69	-57.22
CC(C)(C)CC[NH+]1CCN(C(=O)CN2C=CC(C(=O)[O-])=N2)CC1	REAL300004609147	0	49	0.0	-99.90	372.06	8.36	-91.54
CC(C)(C)CC[NH+]1CCN(C(=O)CCCN2C=CC(C(=O)[O-])=N2)CC1	REAL300004609148	0	55	0.0	-99.14	415.23	9.76	-89.38
CC(C)(C)CC[NH+]1CCN(C(=O)[C@H]2CC[C@@H](CCC(=O)[O-])O2)CC1	REAL300004609149	0	56	0.0	-87.75	405.69	9.95	-77.80
CC(C)(C)CC[NH+]1CCN(C(=O)CC[C@@H]2C[C@H](C(=O)[O-])CO2)CC1	REAL300004609150	0	56	0.0	-77.40	408.16	9.08	-68.32
CC1=C(C(=O)N2CC[NH+](CCC(C)(C)C)CC2)OC(C(=O)[O-])=C1	REAL300004609151	0	49	0.0	-62.49	367.28	9.31	-53.18
CC(C)(C)CC[NH+]1CCN(C(=O)[C@@H]2C3C=CC(CC3)[C@@H]2C(=O)[O-])CC1	REAL300004609152	0	57	0.0	-73.50	388.60	11.51	-61.99
CC(C)(C)CC[NH+]1CCN(C(=O)[C@H]2CCCC[C@H]2C(=O)[O-])CC1	REAL300004609153	0	55	0.0	-68.93	379.08	10.76	-58.17
CC(C)(C)CCN1CCN(C(=O)C[N@@H+]2CCCC(C(=O)[O-])C2)CC1	REAL300004609154	1	57	0.0	-46.19	404.41	8.07	-38.12
CC(C)(C)CCN1CCN(C(=O)C[N@H+]2CCCC(C(=O)[O-])C2)CC1	REAL300004609154	1	57	0.0	-42.93	398.03	7.78	-35.15
CC(C)(C)CC[NH+]1CCN(C(=O)C2(C(=O)[O-])CC2C2=CC=CC=C2)CC1	REAL300004609155	0	56	0.0	-63.11	407.22	11.64	-51.47
CC(C)(C)CC[NH+]1CCN(C(=O)C2=C(CC(=O)[O-])C3=CC=CC=C3N2)CC1	REAL300004609156	0	56	0.0	-74.79	419.98	10.46	-64.33
CC(C)(C)CC[NH+]1CCN(C(=O)CN2C=C(C(=O)[O-])C3=CC=CC=C32)CC1	REAL300004609157	0	56	0.0	-101.11	423.55	12.28	-88.83
CC(C)(C)CC[NH+]1CCN(C(=O)C2CC3(CC3C(=O)[O-])C2)CC1	REAL300004609158	0	53	0.0	-87.87	388.76	10.57	-77.30
CC(C)[C@@]1(C(=O)[O-])C[C@@H]1C(=O)N1CC[NH+](CCC(C)(C)C)CC1	REAL300004609159	0	55	0.0	-86.77	392.99	11.25	-75.52
CC1=CC=C(C(=O)[O-])C=C1C(=O)N1CC[NH+](CCC(C)(C)C)CC1	REAL300004609160	0	52	0.0	-68.26	384.86	10.56	-57.70
CC(C)(C)CC[NH+]1CCN(C(=O)C2CC(C)(C(=O)[O-])C2)CC1	REAL300004609161	0	52	0.0	-65.72	374.61	9.61	-56.11
CC(C)(C)CC[NH+]1CCN(C(=O)C2=C(C(=O)[O-])SC=C2)CC1	REAL300004609162	0	46	0.0	-76.20	354.18	9.82	-66.38
CC(C)(C)CC[NH+]1CCN(C(=O)C2=CC(C(=O)[O-])=NN2)CC1	REAL300004609163	0	46	0.0	-82.79	346.52	6.66	-76.13
CC1=C(C(=O)[O-])C=NC=C1C(=O)N1CC[NH+](CCC(C)(C)C)CC1	REAL300004609164	0	51	0.0	-73.94	374.48	8.49	-65.45
CC1=CC(C(=O)[O-])=CC=C1C(=O)N1CC[NH+](CCC(C)(C)C)CC1	REAL300004609165	0	52	0.0	-76.30	386.19	10.54	-65.76
CC(C)(C)CC[NH+]1CCN(C(=O)C2=CC=C(C(=O)[O-])C=C2Cl)CC1	REAL300004609166	0	49	0.0	-74.11	382.25	10.41	-63.70
CC(C)(C)CC[NH+]1CCN(C(=O)C2CC3(CC(C(=O)[O-])C3)C2)CC1	REAL300004609167	0	56	0.0	-81.03	406.44	11.04	-69.99
COC1=CC(C(=O)[O-])=NC(C(=O)N2CC[NH+](CCC(C)(C)C)CC2)=C1	REAL300004609168	0	52	0.0	-54.86	390.87	8.28	-46.58
CN1C(C(=O)[O-])=CC=C1C(=O)N1CC[NH+](CCC(C)(C)C)CC1	REAL300004609169	0	50	0.0	-77.61	365.18	9.08	-68.53
CC(C)(C)CC[NH+]1CCN(C(=O)C2(C(=O)[O-])CC=CC2)CC1	REAL300004609170	0	50	0.0	-58.05	354.42	9.20	-48.85
CC(C)(C)CC[NH+]1CCN(C(=O)C2=CC=C(CCC(=O)[O-])C=C2)CC1	REAL300004609171	0	55	0.0	-77.43	406.98	11.39	-66.04
CC1=NNC(C(=O)N2CC[NH+](CCC(C)(C)C)CC2)=C1C(=O)[O-]	REAL300004609172	0	49	0.0	-61.46	368.17	6.90	-54.56
CC1=C(C(=O)[O-])C(C(=O)N2CC[NH+](CCC(C)(C)C)CC2)=NN1	REAL300004609172	1	49	0.0	-78.52	361.02	8.42	-70.10
CC(C)(C)CC[NH+]1CCN(C(=O)CC2(CC(=O)[O-])CC2)CC1	REAL300004609173	0	52	0.0	-65.54	376.00	9.92	-55.62
CC(C)(C)CC[NH+]1CCN(C(=O)C2CC3(C2)C(C(=O)[O-])C3(F)F)CC1	REAL300004609174	0	53	0.0	-67.42	397.80	10.62	-56.80
CC(C)(C)CC[NH+]1CCN(C(=O)C2=CSC(C(=O)[O-])=N2)CC1	REAL300004609175	0	45	0.0	-53.01	352.40	7.85	-45.16
CC1=C(C(=O)N2CC[NH+](CCC(C)(C)C)CC2)C=C(C(=O)[O-])S1	REAL300004609176	0	49	0.0	-66.37	376.43	9.68	-56.69
CC(C)(C)CC[NH+]1CCN(C(=O)C2=CC3=C(SC(C(=O)[O-])=C3)S2)CC1	REAL300004609177	1	49	0.0	-81.44	392.80	10.39	-71.05
COC1=CC(C(=O)[O-])=C(Cl)C(C(=O)N2CC[NH+](CCC(C)(C)C)CC2)=C1	REAL300004609178	0	53	0.0	-75.96	407.00	9.55	-66.41
CC1=C(C(=O)[O-])C=CC(F)=C1C(=O)N1CC[NH+](CCC(C)(C)C)CC1	REAL300004609179	0	52	0.0	-66.81	394.16	10.60	-56.21
CC(C)(C)CC[NH+]1CCN(C(=O)C2=CC3=C(C(=O)[O-])C=CC=C3S2)CC1	REAL300004609180	0	52	0.0	-83.92	399.09	11.14	-72.78
CC(C)(C)CC[NH+]1CCN(C(=O)CCC2=CC=CN=C2C(=O)[O-])CC1	REAL300004609181	0	54	0.0	-73.55	399.61	9.72	-63.83
CC(C)(C)CC[NH+]1CCN(C(=O)C23CC(C(=O)[O-])(C2)CO3)CC1	REAL300004609182	0	51	0.0	-70.92	373.76	8.06	-62.86
CC(C)(C)CC[NH+]1CCN(C(=O)/C=C/C2=CC=C(C(=O)[O-])C=C2)CC1	REAL300004609183	0	53	0.0	-82.53	399.38	11.40	-71.13
CC(C)(C)CC[NH+]1CCN(C(=O)C2(C(=O)[O-])CC3(CCC3)C2)CC1	REAL300004609184	0	56	0.0	-57.31	392.53	10.45	-46.86
CN1N=CC(C(=O)[O-])=C1C(=O)N1CC[NH+](CCC(C)(C)C)CC1	REAL300004609185	0	49	0.0	-70.25	372.62	7.54	-62.71
CC(C)(C)CC[NH+]1CCN(C(=O)C2=CC3=C(N2)C(C(=O)[O-])=CS3)CC1	REAL300004609186	0	50	0.0	-65.88	387.88	9.44	-56.44
CC(C)(C)CC[NH+]1CCN(C(=O)C2=CC3=C(C=C(C(=O)[O-])S3)N2)CC1	REAL300004609187	0	50	0.0	-80.02	388.09	9.55	-70.47
CC(C)(C)CC[NH+]1CCN(C(=O)C2=CC3=C(N2)C(C(=O)[O-])=CO3)CC1	REAL300004609188	0	50	0.0	-68.08	379.22	8.58	-59.50
CC1=C(C(=O)[O-])C=CC=C1C(=O)N1CC[NH+](CCC(C)(C)C)CC1	REAL300004609189	0	52	0.0	-78.87	379.07	10.41	-68.46
CC(C)(C)CC[NH+]1CCN(C(=O)C=CC2=CC=C(C(=O)[O-])N=C2)CC1	REAL300004609190	0	52	0.0	-83.09	395.20	9.62	-73.47
C=C1CCC1(C(=O)[O-])C(=O)N1CC[NH+](CCC(C)(C)C)CC1	REAL300004609191	0	50	0.0	-57.76	362.78	9.30	-48.46
CC(C)(C)CC[NH+]1CCN(C(=O)C2=CC(C(=O)[O-])=CS2)CC1	REAL300004609192	0	46	0.0	-84.44	355.56	8.79	-75.65
CC(C)(C)CC[NH+]1CCN(C(=O)[C@@H]2[C@H]3CC[C@H](O3)[C@@H]2C(=O)[O-])CC1	REAL300004609193	0	54	0.0	-69.15	385.11	8.50	-60.65
CC(C)(C)CC[NH+]1CCN(C(=O)C2=CC=CC3=C(C(=O)[O-])C=CC=C23)CC1	REAL300004609194	0	55	0.0	-81.25	405.91	11.99	-69.26
CC(C)[C@]1(C(=O)N2CC[NH+](CCC(C)(C)C)CC2)C[C@H]1C(=O)[O-]	REAL300004609195	0	55	0.0	-56.74	389.64	9.86	-46.88
CC1=CC(C(=O)[O-])=CC=C1CC(=O)N1CC[NH+](CCC(C)(C)C)CC1	REAL300004609196	0	55	0.0	-92.72	407.36	11.39	-81.33
CC(C)(C)CC[NH+]1CCN(C(=O)CC2=CC(C(=O)[O-])=CS2)CC1	REAL300004609197	0	49	0.0	-86.26	382.19	10.05	-76.21
CC(C)(C)CC[NH+]1CCN(C(=O)CC2=CC=C(C(=O)[O-])C(F)=C2)CC1	REAL300004609198	0	52	0.0	-94.79	395.19	10.94	-83.85
CC(C)(C)CC[NH+]1CCN(C(=O)[C@H]2[C@@H](C(=O)[O-])C2(C)C)CC1	REAL300004609199	0	52	0.0	-71.82	371.80	9.73	-62.09
CC(C)(C)CC[NH+]1CCN(C(=O)C2=C3CCCCC3=C(C(=O)[O-])S2)CC1	REAL300004609200	0	56	0.0	-71.47	414.94	11.41	-60.06
CC(C)(C)CC[NH+]1CCN(C(=O)C23CCC(C(=O)[O-])(CC2)CC3)CC1	REAL300004609201	0	59	0.0	-80.92	400.08	10.49	-70.43
O=C([O-])C1CCC[N@H+](CC(=O)NC2=CC=C(N3C=CN=C3)C(F)=C2)C1	REAL300004609280	0	44	0.0	-55.04	350.42	10.03	-45.01
O=C([O-])C1CCC[N@@H+](CC(=O)NC2=CC=C(N3C=CN=C3)C(F)=C2)C1	REAL300004609280	1	44	0.0	-59.46	355.88	9.98	-49.48
CN1N=CC=C1C1CCCN(C(=O)C[N@@H+]2CCCC(C(=O)[O-])C2)C1	REAL300004609408	0	50	0.0	-52.78	373.80	8.52	-44.26
CN1N=CC=C1C1CCCN(C(=O)C[N@H+]2CCCC(C(=O)[O-])C2)C1	REAL300004609408	1	50	0.0	-49.34	365.65	8.05	-41.29
O=C(C[N@H+]1CCCC(C(=O)[O-])C1)NC1=CC=C2NC(C3CCCO3)=NC2=C1	REAL300004609534	0	51	0.0	-52.20	388.88	6.96	-45.24
O=C(C[N@@H+]1CCCC(C(=O)[O-])C1)NC1=CC=C2NC(C3CCCO3)=NC2=C1	REAL300004609534	1	51	0.0	-54.79	388.41	6.40	-48.39
O=C(C[N@H+]1CCCC(C(=O)[O-])C1)NC1=CC=C2N=C(C3CCCO3)NC2=C1	REAL300004609534	1	51	0.0	-58.80	389.10	6.86	-51.94
O=C(C[N@@H+]1CCCC(C(=O)[O-])C1)NC1=CC=C2N=C(C3CCCO3)NC2=C1	REAL300004609534	1	51	0.0	-51.94	387.97	6.61	-45.33
CC1CC[NH+](C(CNC(=O)C2=CC=C(C(=O)[O-])C=C2)C2=CC=CC=C2)CC1	REAL300004609582	0	53	0.0	-73.26	405.69	12.48	-60.78
CC1CC[NH+](C(CNC(=O)C2=CC=CC(OCC(=O)[O-])=C2)C2=CC=CC=C2)CC1	REAL300004609583	0	57	0.0	-79.79	437.94	11.86	-67.93
CC1CC[NH+](C(CNC(=O)C2=CC=CC(C(=O)[O-])=C2)C2=CC=CC=C2)CC1	REAL300004609584	0	53	0.0	-83.89	405.70	12.48	-71.41
CC1CC[NH+](C(CNC(=O)C2=CC=C(C(=O)[O-])S2)C2=CC=CC=C2)CC1	REAL300004609585	0	50	0.0	-62.50	398.74	11.54	-50.96
CC1CC[NH+](C(CNC(=O)C2=CC=CC(C(=O)[O-])=N2)C2=CC=CC=C2)CC1	REAL300004609586	0	52	0.0	-52.22	403.81	10.75	-41.47
CC1CC[NH+](C(CNC(=O)CCC2=CC=C(C(=O)[O-])C=C2)C2=CC=CC=C2)CC1	REAL300004609587	0	59	0.0	-78.35	452.93	13.06	-65.29
CC1CC[NH+](C(CNC(=O)C2=CC=NC(C(=O)[O-])=C2)C2=CC=CC=C2)CC1	REAL300004609588	0	52	0.0	-86.74	401.77	10.71	-76.03
CC1CC[NH+](C(CNC(=O)C=CC2=CC=C(C(=O)[O-])C=C2)C2=CC=CC=C2)CC1	REAL300004609589	0	57	0.0	-78.31	439.85	13.59	-64.72
CC1CC[NH+](C(CNC(=O)C2=CC=C(C(=O)[O-])O2)C2=CC=CC=C2)CC1	REAL300004609590	0	50	0.0	-55.85	391.66	10.90	-44.95
CC1CC[NH+](C(CNC(=O)CCC2=CC=CC=C2C(=O)[O-])C2=CC=CC=C2)CC1	REAL300004609591	0	59	0.0	-61.23	442.76	13.62	-47.61
CC1CC[NH+](C(CNC(=O)CC2=CC=CC(C(=O)[O-])=C2)C2=CC=CC=C2)CC1	REAL300004609592	0	56	0.0	-80.48	430.00	13.08	-67.40
CC1CC[NH+](C(CNC(=O)C2(C(=O)[O-])CC2)C2=CC=CC=C2)CC1	REAL300004609593	0	50	0.0	-50.68	377.71	10.18	-40.50
CC1CC[NH+](C(CNC(=O)C2(C(=O)[O-])CC2)C2=CC=CC=C2)CC1	REAL300004609594	0	50	0.0	-50.68	377.71	10.18	-40.50
CC1CC[NH+](C(CNC(=O)C2CCCC(C(=O)[O-])C2)C2=CC=CC=C2)CC1	REAL300004609595	0	59	0.0	-78.76	426.04	11.64	-67.12
CC1CC[NH+](C(CNC(=O)C2=CC=C(C(=O)[O-])N=C2)C2=CC=CC=C2)CC1	REAL300004609596	0	52	0.0	-71.94	401.21	10.62	-61.32
CC1CC[NH+](C(CNC(=O)C2=CC=C(C(=O)[O-])C=N2)C2=CC=CC=C2)CC1	REAL300004609597	0	52	0.0	-60.07	402.63	10.77	-49.30
CC1CC[NH+](C(CNC(=O)CC(C)(C)CC(=O)[O-])C2=CC=CC=C2)CC1	REAL300004609598	0	58	0.0	-71.44	414.48	11.83	-59.61
CC1CC[NH+](C(CNC(=O)C2=CC=C(C(=O)[O-])C=C2F)C2=CC=CC=C2)CC1	REAL300004609599	0	53	0.0	-73.79	408.96	12.45	-61.34
CC1CC[NH+](C(CNC(=O)C2=CN=C(C(=O)[O-])C=N2)C2=CC=CC=C2)CC1	REAL300004609600	0	51	0.0	-67.35	399.84	7.98	-59.37
CC1CC[NH+](C(CNC(=O)[C@H]2CC[C@H](C(=O)[O-])CC2)C2=CC=CC=C2)CC1	REAL300004609601	0	59	0.0	-72.55	432.60	11.78	-60.77
CC1CC[NH+](C(CNC(=O)C2CCC(C(=O)[O-])CC2)C2=CC=CC=C2)CC1	REAL300004609602	0	59	0.0	-77.57	423.97	12.53	-65.04
CC1CC[NH+](C(CNC(=O)CC2=CC=C(C(=O)[O-])C=C2)C2=CC=CC=C2)CC1	REAL300004609603	0	56	0.0	-83.66	431.53	12.26	-71.40
CC1CC[NH+](C(CNC(=O)CN2C=C(C(=O)[O-])N=N2)C2=CC=CC=C2)CC1	REAL300004609604	0	52	0.0	-85.03	408.68	8.22	-76.81
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CC1CC[NH+](C(CNC(=O)C2=CC=C(C(=O)[O-])C=C2)C2=CC=CC=C2)CC1	REAL300004609606	0	53	0.0	-73.26	405.69	12.48	-60.78
CC1CC[NH+](C(CNC(=O)[C@H]2CC[C@@H](C(=O)[O-])C2)C2=CC=CC=C2)CC1	REAL300004609607	0	56	0.0	-78.43	414.64	12.04	-66.39
CC1CC[NH+](C(CNC(=O)C2=CC=CC(CC(=O)[O-])=C2)C2=CC=CC=C2)CC1	REAL300004609608	0	56	0.0	-76.88	427.88	13.24	-63.64
CC1CC[NH+](C(CNC(=O)C2=C(CC(=O)[O-])OC=C2)C2=CC=CC=C2)CC1	REAL300004609609	0	53	0.0	-71.30	406.89	11.29	-60.01
CC1=COC(CC(=O)[O-])=C1C(=O)NCC(C1=CC=CC=C1)[NH+]1CCC(C)CC1	REAL300004609610	0	56	0.0	-71.90	436.15	11.10	-60.80
CC1CC[NH+](C(CNC(=O)C2=CC(C(=O)[O-])=CC=N2)C2=CC=CC=C2)CC1	REAL300004609611	0	52	0.0	-70.18	404.46	9.86	-60.32
CC1CC[NH+](C(CNC(=O)C23CC(C(=O)[O-])(C2)C3)C2=CC=CC=C2)CC1	REAL300004609612	0	54	0.0	-70.88	409.76	11.12	-59.76
CC1CC[NH+](C(CNC(=O)C2(C(=O)[O-])CCC2)C2=CC=CC=C2)CC1	REAL300004609613	0	53	0.0	-49.91	393.67	10.56	-39.35
CC1CC[NH+](C(CNC(=O)C(C)(C)C(=O)[O-])C2=CC=CC=C2)CC1	REAL300004609614	0	52	0.0	-71.94	384.13	11.63	-60.31
CC1CC[NH+](C(CNC(=O)CC2CCC(C(=O)[O-])CC2)C2=CC=CC=C2)CC1	REAL300004609615	0	62	0.0	-80.25	450.12	13.34	-66.91
CC1CC[NH+](C(CNC(=O)C23CCC(C(=O)[O-])(CC2)C3)C2=CC=CC=C2)CC1	REAL300004609616	0	60	0.0	-83.32	433.70	11.56	-71.76
CC1CC[NH+](C(CNC(=O)C23CCC(C(=O)[O-])(CC2)CC3)C2=CC=CC=C2)CC1	REAL300004609617	0	63	0.0	-76.04	448.79	13.40	-62.64
CC1CC[NH+](C(CNC(=O)CC(C)(C)CC(=O)[O-])C2=CC=CC=C2)CC1	REAL300004609618	0	58	0.0	-71.44	414.48	11.83	-59.61
CC1CC[NH+](C(CNC(=O)CCCC(=O)[O-])C2=CC=CC=C2)CC1	REAL300004609619	0	52	0.0	-73.96	392.13	11.01	-62.95
CC(CC(=O)[O-])CC(=O)NCC(C1=CC=CC=C1)[NH+]1CCC(C)CC1	REAL300004609620	0	55	0.0	-73.36	404.73	11.46	-61.90
CC1CC[NH+](C(CNC(=O)C2=NOC(C(=O)[O-])=C2)C2=CC=CC=C2)CC1	REAL300004609621	0	49	0.0	-58.08	386.20	9.97	-48.11
CC1CC[NH+](C(CNC(=O)C2(C(=O)[O-])CCCC2)C2=CC=CC=C2)CC1	REAL300004609622	0	56	0.0	-52.18	411.04	11.25	-40.93
CC1=C(C(=O)NCC(C2=CC=CC=C2)[NH+]2CCC(C)CC2)C=C(C(=O)[O-])O1	REAL300004609623	0	53	0.0	-61.94	408.36	11.66	-50.28
CC1=C(C(=O)[O-])OC(C(=O)NCC(C2=CC=CC=C2)[NH+]2CCC(C)CC2)=C1	REAL300004609624	0	53	0.0	-62.93	411.21	10.55	-52.38
CC1CC[NH+](C(CNC(=O)CN2C=C(C(=O)[O-])C=N2)C2=CC=CC=C2)CC1	REAL300004609625	0	53	0.0	-82.88	412.46	10.62	-72.26
CC1CC[NH+](C(CNC(=O)C2=CC=C(C=CC(=O)[O-])O2)C2=CC=CC=C2)CC1	REAL300004609626	0	54	0.0	-61.41	424.78	12.09	-49.32
CC1CC[NH+](C(CNC(=O)C2(C(=O)[O-])CC3(CCC3)C2)C2=CC=CC=C2)CC1	REAL300004609627	0	60	0.0	-45.00	430.84	11.89	-33.11
CC1CC[NH+](C(CNC(=O)C2=CC=C(OCC(=O)[O-])C=C2)C2=CC=CC=C2)CC1	REAL300004609628	0	57	0.0	-73.89	436.70	12.75	-61.14
CC1CC[NH+](C(CNC(=O)CCSCC(=O)[O-])C2=CC=CC=C2)CC1	REAL300004609629	0	53	0.0	-70.08	415.16	11.60	-58.48
CC1CC[NH+](C(CNC(=O)C2=CC=C(C(=O)[O-])C=N2)C2=CC=CC=C2)CC1	REAL300004609630	0	52	0.0	-60.07	402.63	10.77	-49.30
CC1CC[NH+](C(CNC(=O)COCC(=O)[O-])C2=CC=CC=C2)CC1	REAL300004609631	0	50	0.0	-75.50	384.26	10.26	-65.24
CC1CC[NH+](C(CNC(=O)C2=CC(C(=O)[O-])=NN2C)C2=CC=CC=C2)CC1	REAL300004609632	0	53	0.0	-68.01	407.15	10.17	-57.84
C[C@@H]1C[C@H](C(=O)NCC(C2=CC=CC=C2)[NH+]2CCC(C)CC2)O[C@H]1C(=O)[O-]	REAL300004609633	0	57	0.0	-76.82	429.14	11.08	-65.74
CC1CC[NH+](C(CNC(=O)C(C)(C)CCC(=O)[O-])C2=CC=CC=C2)CC1	REAL300004609634	0	58	0.0	-76.70	422.34	11.92	-64.78
CC1CC[NH+](C(CNC(=O)C2=CC=C(CC(=O)[O-])C=C2)C2=CC=CC=C2)CC1	REAL300004609635	0	56	0.0	-70.02	427.88	13.25	-56.77
CC1CC[NH+](C(CNC(=O)C2=CC=C(C=CC(=O)[O-])C=C2)C2=CC=CC=C2)CC1	REAL300004609636	0	57	0.0	-75.77	437.77	13.77	-62.00
CC1CC[NH+](C(CNC(=O)C=CC2=CC(C(=O)[O-])=CO2)C2=CC=CC=C2)CC1	REAL300004609637	0	54	0.0	-74.04	425.93	11.00	-63.04
CC1CC[NH+](C(CNC(=O)C2=CC=CC=C2CCC(=O)[O-])C2=CC=CC=C2)CC1	REAL300004609638	0	59	0.0	-77.45	439.92	14.01	-63.44
CC1CC[NH+](C(CNC(=O)C=CC2=CC=C(C(=O)[O-])O2)C2=CC=CC=C2)CC1	REAL300004609639	0	54	0.0	-70.46	427.47	11.38	-59.08
CC1CC[NH+](C(CNC(=O)[C@H]2CC[C@@H](C(=O)[O-])C2)C2=CC=CC=C2)CC1	REAL300004609640	0	56	0.0	-78.43	414.64	12.04	-66.39
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CC1CC[NH+](C(CNC(=O)C2=CN=CC(C(=O)[O-])=C2)C2=CC=CC=C2)CC1	REAL300004609642	0	52	0.0	-75.38	400.86	10.68	-64.70
CC1=NC=C(C(=O)[O-])C=C1C(=O)NCC(C1=CC=CC=C1)[NH+]1CCC(C)CC1	REAL300004609643	0	55	0.0	-55.75	416.60	11.32	-44.43
CC1CC[NH+](C(CNC(=O)CN2C=CC(C(=O)[O-])=N2)C2=CC=CC=C2)CC1	REAL300004609644	0	53	0.0	-92.21	411.78	10.64	-81.57
CC1CC[NH+](C(CNC(=O)CCCN2C=CC(C(=O)[O-])=N2)C2=CC=CC=C2)CC1	REAL300004609645	0	59	0.0	-94.62	455.01	11.95	-82.67
CC1CC[NH+](C(CNC(=O)[C@H]2CC[C@H]2C(=O)[O-])C2=CC=CC=C2)CC1	REAL300004609646	0	53	0.0	-69.37	393.80	10.55	-58.82
CC1CC[NH+](C(CNC(=O)[C@H]2CC[C@@H](CCC(=O)[O-])O2)C2=CC=CC=C2)CC1	REAL300004609647	0	60	0.0	-79.75	450.62	11.48	-68.27
CC1CC[NH+](C(CNC(=O)CC[C@@H]2C[C@H](C(=O)[O-])CO2)C2=CC=CC=C2)CC1	REAL300004609648	0	60	0.0	-72.09	449.76	10.36	-61.73
CC1CC[NH+](C(CNC(=O)[C@H]2CC[C@H]2C(=O)[O-])C2=CC=CC=C2)CC1	REAL300004609649	0	53	0.0	-69.37	393.80	10.55	-58.82
CC1CC[NH+](C(CNC(=O)[C@H]2C[C@H]2C(=O)[O-])C2=CC=CC=C2)CC1	REAL300004609650	0	50	0.0	-57.80	379.82	10.79	-47.01
CC1=C(C(=O)NCC(C2=CC=CC=C2)[NH+]2CCC(C)CC2)OC(C(=O)[O-])=C1	REAL300004609651	0	53	0.0	-55.70	408.68	11.46	-44.24
CC1CC[NH+](C(CNC(=O)[C@@H]2C3C=CC(CC3)[C@@H]2C(=O)[O-])C2=CC=CC=C2)CC1	REAL300004609652	0	61	0.0	-42.01	429.99	12.93	-29.08
CCC(C(=O)[O-])C(=O)NCC(C1=CC=CC=C1)[NH+]1CCC(C)CC1	REAL300004609653	0	52	0.0	-47.36	384.03	11.06	-36.30
CC(C)C(C(=O)[O-])C(=O)NCC(C1=CC=CC=C1)[NH+]1CCC(C)CC1	REAL300004609654	0	55	0.0	-51.40	399.22	11.35	-40.05
CC1CC[NH+](C(CNC(=O)[C@H]2CCCC[C@H]2C(=O)[O-])C2=CC=CC=C2)CC1	REAL300004609655	0	59	0.0	-67.61	418.71	13.17	-54.44
CC1CC[NH+](C(CNC(=O)CN2CCCC(C(=O)[O-])C2)C2=CC=CC=C2)CC1	REAL300004609656	1	61	0.0	-69.55	444.51	10.45	-59.10
CC1CC[NH+](C(CNC(=O)[C@@H]2C[C@H]2C(=O)[O-])C2=CC=CC=C2)CC1	REAL300004609657	0	50	0.0	-66.77	381.88	10.94	-55.83
CC1CC[NH+](C(CNC(=O)C2CC3(CC3C(=O)[O-])C2)C2=CC=CC=C2)CC1	REAL300004609658	0	57	0.0	-73.95	424.80	12.73	-61.22
CC1CC[NH+](C(CNC(=O)[C@H]2C[C@@H](C(=O)[O-])C2)C2=CC=CC=C2)CC1	REAL300004609659	0	53	0.0	-74.99	397.23	11.42	-63.57
CC(C)[C@@]1(C(=O)[O-])C[C@@H]1C(=O)NCC(C1=CC=CC=C1)[NH+]1CCC(C)CC1	REAL300004609660	0	59	0.0	-70.28	438.97	12.46	-57.82
CC1=CC=C(C(=O)[O-])C=C1C(=O)NCC(C1=CC=CC=C1)[NH+]1CCC(C)CC1	REAL300004609661	0	56	0.0	-55.92	421.17	13.13	-42.79
CC1CC[NH+](C(CNC(=O)C2CC(C)(C(=O)[O-])C2)C2=CC=CC=C2)CC1	REAL300004609662	0	56	0.0	-62.14	414.49	11.81	-50.33
CC1CC[NH+](C(CNC(=O)C2=C(C(=O)[O-])SC=C2)C2=CC=CC=C2)CC1	REAL300004609663	0	50	0.0	-69.30	394.07	12.37	-56.93
CC1CC[NH+](C(CNC(=O)C2=CC(C(=O)[O-])=NN2)C2=CC=CC=C2)CC1	REAL300004609664	0	50	0.0	-77.21	389.09	8.93	-68.28
CC1=C(C(=O)[O-])C=NC=C1C(=O)NCC(C1=CC=CC=C1)[NH+]1CCC(C)CC1	REAL300004609665	0	55	0.0	-73.51	410.17	11.19	-62.32
CCCC(C(=O)[O-])C(=O)NCC(C1=CC=CC=C1)[NH+]1CCC(C)CC1	REAL300004609666	0	55	0.0	-47.45	405.53	11.84	-35.61
CC1=CC(C(=O)[O-])=CC=C1C(=O)NCC(C1=CC=CC=C1)[NH+]1CCC(C)CC1	REAL300004609667	0	56	0.0	-73.28	421.16	13.13	-60.15
CC1CC[NH+](C(CNC(=O)C2CC3(CC(C(=O)[O-])C3)C2)C2=CC=CC=C2)CC1	REAL300004609668	0	60	0.0	-76.49	440.61	12.04	-64.45
COC1=CC(C(=O)[O-])=NC(C(=O)NCC(C2=CC=CC=C2)[NH+]2CCC(C)CC2)=C1	REAL300004609669	0	56	0.0	-59.83	434.69	9.16	-50.67
CC1CC[NH+](C(CNC(=O)C2=CC=C(C(=O)[O-])N2C)C2=CC=CC=C2)CC1	REAL300004609670	0	54	0.0	-66.33	407.22	11.03	-55.30
CC1CC[NH+](C(CNC(=O)C2(C(=O)[O-])CC=CC2)C2=CC=CC=C2)CC1	REAL300004609671	0	54	0.0	-51.62	403.34	11.11	-40.51
CC1CC[NH+](C(CNC(=O)C2=CC=C(CCC(=O)[O-])C=C2)C2=CC=CC=C2)CC1	REAL300004609672	0	59	0.0	-73.37	449.28	14.05	-59.32
CC1=NNC(C(=O)NCC(C2=CC=CC=C2)[NH+]2CCC(C)CC2)=C1C(=O)[O-]	REAL300004609673	0	53	0.0	-72.83	400.78	10.33	-62.50
CC1CC[NH+](C(CNC(=O)CC2(CC(=O)[O-])CC2)C2=CC=CC=C2)CC1	REAL300004609674	0	56	0.0	-58.05	417.27	12.13	-45.92
CC1CC[NH+](C(CNC(=O)C2=CSC(C(=O)[O-])=N2)C2=CC=CC=C2)CC1	REAL300004609675	0	49	0.0	-58.96	396.53	8.71	-50.25
COC(C(=O)[O-])C(=O)NCC(C1=CC=CC=C1)[NH+]1CCC(C)CC1	REAL300004609676	0	50	0.0	-44.93	377.62	10.01	-34.92
CC1CC[NH+](C(CNC(=O)[C@@]2(C)C[C@H]2C(=O)[O-])C2=CC=CC=C2)CC1	REAL300004609677	0	53	0.0	-74.75	396.85	11.63	-63.12
CC1=C(C(=O)NCC(C2=CC=CC=C2)[NH+]2CCC(C)CC2)C=C(C(=O)[O-])S1	REAL300004609678	0	53	0.0	-57.69	414.48	12.34	-45.35
CC1=C(C(=O)[O-])C=CC(F)=C1C(=O)NCC(C1=CC=CC=C1)[NH+]1CCC(C)CC1	REAL300004609679	0	56	0.0	-64.48	430.22	11.87	-52.61
CC1CC[NH+](C(CNC(=O)CCC2=CC=CN=C2C(=O)[O-])C2=CC=CC=C2)CC1	REAL300004609680	0	58	0.0	-71.88	438.75	11.83	-60.05
CC1CC[NH+](C(CNC(=O)C23CC(C(=O)[O-])(C2)CO3)C2=CC=CC=C2)CC1	REAL300004609681	0	55	0.0	-66.39	416.87	9.10	-57.29
CC(C(=O)[O-])C(=O)NCC(C1=CC=CC=C1)[NH+]1CCC(C)CC1	REAL300004609682	0	49	0.0	-69.80	367.97	11.05	-58.75
CC1CC[NH+](C(CNC(=O)/C=C/C2=CC=C(C(=O)[O-])C=C2)C2=CC=CC=C2)CC1	REAL300004609683	0	57	0.0	-78.06	441.38	12.77	-65.29
CC1CC1(C(=O)[O-])C(=O)NCC(C1=CC=CC=C1)[NH+]1CCC(C)CC1	REAL300004609684	0	53	0.0	-51.23	395.99	10.66	-40.57
CC1CC[NH+](C(CNC(=O)C2(C(=O)[O-])CC3(CCC3)C2)C2=CC=CC=C2)CC1	REAL300004609685	0	60	0.0	-45.00	430.84	11.89	-33.11
CC1CC[NH+](C(CNC(=O)C2=C(C(=O)[O-])C=NN2C)C2=CC=CC=C2)CC1	REAL300004609686	0	53	0.0	-60.06	411.14	9.93	-50.13
CC1CC[NH+](C(CNC(=O)C2=CC3=C(N2)C(C(=O)[O-])=CO3)C2=CC=CC=C2)CC1	REAL300004609687	0	54	0.0	-67.43	423.37	9.73	-57.70
CC1=C(C(=O)[O-])C=CC=C1C(=O)NCC(C1=CC=CC=C1)[NH+]1CCC(C)CC1	REAL300004609688	0	56	0.0	-78.85	416.52	12.09	-66.76
CC1CC[NH+](C(CNC(=O)C=CC2=CC=C(C(=O)[O-])N=C2)C2=CC=CC=C2)CC1	REAL300004609689	0	56	0.0	-79.23	435.62	11.81	-67.42
C=C1CCC1(C(=O)[O-])C(=O)NCC(C1=CC=CC=C1)[NH+]1CCC(C)CC1	REAL300004609690	0	54	0.0	-52.69	408.76	10.86	-41.83
CC1CC[NH+](C(CNC(=O)C2=CC(C(=O)[O-])=CS2)C2=CC=CC=C2)CC1	REAL300004609691	0	50	0.0	-76.56	398.45	11.52	-65.04
CC1CC[NH+](C(CNC(=O)[C@@H]2[C@H]3CC[C@H](O3)[C@@H]2C(=O)[O-])C2=CC=CC=C2)CC1	REAL300004609692	0	58	0.0	-58.95	421.62	11.28	-47.67
CC(C)[C@]1(C(=O)NCC(C2=CC=CC=C2)[NH+]2CCC(C)CC2)C[C@H]1C(=O)[O-]	REAL300004609693	0	59	0.0	-59.73	429.93	11.89	-47.84
CC1=CC(C(=O)[O-])=CC=C1CC(=O)NCC(C1=CC=CC=C1)[NH+]1CCC(C)CC1	REAL300004609694	0	59	0.0	-88.64	447.09	13.62	-75.02
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CC1=C(C(=O)NC2=CC=CC=C2CC[NH+](C)C)OC(C(=O)[O-])=C1	REAL300004610161	0	43	0.0	-56.88	349.73	9.12	-47.76
C[NH+](C)CCC1=CC=CC=C1NC(=O)[C@@H]1C2C=CC(CC2)[C@@H]1C(=O)[O-]	REAL300004610162	0	51	0.0	-66.17	376.02	11.30	-54.87
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CC(C)[C@@]1(C(=O)[O-])C[C@@H]1C(=O)NC1=CC=CC=C1CC[NH+](C)C	REAL300004610169	0	49	0.0	-86.35	378.54	10.10	-76.25
CC1=CC=C(C(=O)[O-])C=C1C(=O)NC1=CC=CC=C1CC[NH+](C)C	REAL300004610170	0	46	0.0	-54.44	361.19	10.74	-43.70
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C[NH+](C)CCC1=CC=CC=C1NC(=O)C1=CC=C(CCC(=O)[O-])C=C1	REAL300004610181	0	49	0.0	-80.33	389.12	11.63	-68.70
CC1=C(C(=O)[O-])C(C(=O)NC2=CC=CC=C2CC[NH+](C)C)=NN1	REAL300004610182	0	43	0.0	-86.23	343.42	7.90	-78.33
C[NH+](C)CCC1=CC=CC=C1NC(=O)CC1(CC(=O)[O-])CC1	REAL300004610183	0	46	0.0	-70.46	356.24	9.81	-60.65
C[NH+](C)CCC1=CC=CC=C1NC(=O)C1CC2(C1)C(C(=O)[O-])C2(F)F	REAL300004610184	0	47	0.0	-78.47	379.59	10.56	-67.91
C[NH+](C)CCC1=CC=CC=C1NC(=O)C1=CSC(C(=O)[O-])=N1	REAL300004610185	0	39	0.0	-52.08	335.17	7.21	-44.87
CC1=C(C(=O)NC2=CC=CC=C2CC[NH+](C)C)C=C(C(=O)[O-])S1	REAL300004610186	0	43	0.0	-58.53	354.80	9.91	-48.62
C[NH+](C)CCC1=CC=CC=C1NC(=O)C1=CC2=C(SC(C(=O)[O-])=C2)S1	REAL300004610187	0	43	0.0	-80.86	375.32	10.64	-70.22
COC1=CC(C(=O)[O-])=C(Cl)C(C(=O)NC2=CC=CC=C2CC[NH+](C)C)=C1	REAL300004610188	0	47	0.0	-85.63	383.25	9.73	-75.90
CC1=C(C(=O)[O-])C=CC(F)=C1C(=O)NC1=CC=CC=C1CC[NH+](C)C	REAL300004610189	0	46	0.0	-67.13	373.51	10.47	-56.66
C[NH+](C)CCC1=CC=CC=C1NC(=O)C1=CC2=C(C(=O)[O-])C=CC=C2S1	REAL300004610190	0	46	0.0	-93.56	380.67	11.33	-82.23
C[NH+](C)CCC1=CC=CC=C1NC(=O)CCC1=CC=CN=C1C(=O)[O-]	REAL300004610191	0	48	0.0	-78.96	379.27	9.45	-69.51
C[NH+](C)CCC1=CC=CC=C1NC(=O)C12CC(C(=O)[O-])(C1)CO2	REAL300004610192	0	45	0.0	-71.19	354.81	7.58	-63.61
C[NH+](C)CCC1=CC=CC=C1NC(=O)/C=C/C1=CC=C(C(=O)[O-])C=C1	REAL300004610193	0	47	0.0	-84.40	380.01	11.27	-73.13
C[NH+](C)CCC1=CC=CC=C1NC(=O)C1(C(=O)[O-])CC2(CCC2)C1	REAL300004610194	0	50	0.0	-48.81	376.61	10.75	-38.06
CN1N=CC(C(=O)[O-])=C1C(=O)NC1=CC=CC=C1CC[NH+](C)C	REAL300004610195	0	43	0.0	-94.64	339.08	8.57	-86.07
C[NH+](C)CCC1=CC=CC=C1NC(=O)C1=CC2=C(N1)C(C(=O)[O-])=CS2	REAL300004610196	0	44	0.0	-58.73	370.67	9.08	-49.65
C[NH+](C)CCC1=CC=CC=C1NC(=O)C1=CC2=C(C=C(C(=O)[O-])S2)N1	REAL300004610197	0	44	0.0	-78.46	370.85	9.21	-69.25
C[NH+](C)CCC1=CC=CC=C1NC(=O)C1=CC2=C(N1)C(C(=O)[O-])=CO2	REAL300004610198	0	44	0.0	-62.06	362.03	8.21	-53.85
CC1=C(C(=O)[O-])C=CC=C1C(=O)NC1=CC=CC=C1CC[NH+](C)C	REAL300004610199	0	46	0.0	-90.40	355.06	10.56	-79.84
C[NH+](C)CCC1=CC=CC=C1NC(=O)C=CC1=CC=C(C(=O)[O-])N=C1	REAL300004610200	0	46	0.0	-84.33	375.78	9.47	-74.86
C=C1CCC1(C(=O)[O-])C(=O)NC1=CC=CC=C1CC[NH+](C)C	REAL300004610201	0	44	0.0	-59.73	345.30	9.49	-50.24
C[NH+](C)CCC1=CC=CC=C1NC(=O)C1=CC(C(=O)[O-])=CS1	REAL300004610202	0	40	0.0	-86.55	338.74	9.08	-77.47
C[NH+](C)CCC1=CC=CC=C1NC(=O)[C@@H]1[C@H]2CC[C@H](O2)[C@@H]1C(=O)[O-]	REAL300004610203	0	48	0.0	-71.59	365.10	8.12	-63.47
C[NH+](C)CCC1=CC=CC=C1NC(=O)C1=CC=CC2=C(C(=O)[O-])C=CC=C12	REAL300004610204	0	49	0.0	-88.17	381.60	12.13	-76.04
CC(C)[C@]1(C(=O)NC2=CC=CC=C2CC[NH+](C)C)C[C@H]1C(=O)[O-]	REAL300004610205	0	49	0.0	-52.58	373.47	10.36	-42.22
CC1=CC(C(=O)[O-])=CC=C1CC(=O)NC1=CC=CC=C1CC[NH+](C)C	REAL300004610206	0	49	0.0	-97.40	386.88	11.20	-86.20
C[NH+](C)CCC1=CC=CC=C1NC(=O)CC1=CC(C(=O)[O-])=CS1	REAL300004610207	0	43	0.0	-93.32	361.72	9.87	-83.45
C[NH+](C)CCC1=CC=CC=C1NC(=O)CC1=CC=C(C(=O)[O-])C(F)=C1	REAL300004610208	0	46	0.0	-99.76	374.73	10.77	-88.99
C[NH+](C)CCC1=CC=CC=C1NC(=O)[C@H]1[C@@H](C(=O)[O-])C1(C)C	REAL300004610209	0	46	0.0	-72.82	352.23	9.59	-63.23
C[NH+](C)CCC1=CC=CC=C1NC(=O)C1=C2CCCCC2=C(C(=O)[O-])S1	REAL300004610210	0	50	0.0	-65.36	394.50	11.58	-53.78
C[NH+](C)CCC1=CC=CC=C1NC(=O)C12CCC(C(=O)[O-])(CC1)CC2	REAL300004610211	0	53	0.0	-80.68	389.14	10.91	-69.77
CN1C2=CC=CC=C2N=C1C1CCCCN1C(=O)C[N@@H+]1CCCC(C(=O)[O-])C1	REAL300004610333	0	56	0.0	-52.92	408.36	11.00	-41.92
CN1C2=CC=CC=C2N=C1C1CCCCN1C(=O)C[N@H+]1CCCC(C(=O)[O-])C1	REAL300004610333	1	56	0.0	-53.30	415.03	11.01	-42.29
CN(C)CC1=NC(C(C)(C)NC(=O)C[N@@H+]2CCCC(C(=O)[O-])C2)=NO1	REAL300004610433	0	52	0.0	-47.61	396.12	3.14	-44.47
CN(C)CC1=NC(C(C)(C)NC(=O)C[N@H+]2CCCC(C(=O)[O-])C2)=NO1	REAL300004610433	1	52	0.0	-45.86	390.65	3.17	-42.69
COCCNC1=CC=CC=C1NC(=O)C[N@@H+]1CCCC(C(=O)[O-])C1	REAL300004610574	0	49	0.0	-46.77	371.21	5.86	-40.91
COCCNC1=CC=CC=C1NC(=O)C[N@H+]1CCCC(C(=O)[O-])C1	REAL300004610574	1	49	0.0	-49.47	371.07	6.30	-43.17
COC1=CC=C(N2CCCN(C(=O)C[N@@H+]3CCCC(C(=O)[O-])C3)CC2)C=C1	REAL300004610690	0	56	0.0	-48.40	411.80	8.90	-39.50
COC1=CC=C(N2CCCN(C(=O)C[N@H+]3CCCC(C(=O)[O-])C3)CC2)C=C1	REAL300004610690	1	56	0.0	-50.46	407.60	9.22	-41.24
C[NH+](C)CCC1CCN(C(=O)C2=CC=C(C(=O)[O-])C=C2)CC1	REAL300004610738	0	46	0.0	-75.60	348.09	9.49	-66.11
C[NH+](C)CCC1CCN(C(=O)C2=CC=CC(OCC(=O)[O-])=C2)CC1	REAL300004610739	0	50	0.0	-81.60	381.20	9.83	-71.77
C[NH+](C)CCC1CCN(C(=O)C2=CC=CC(C(=O)[O-])=C2)CC1	REAL300004610740	0	46	0.0	-85.98	348.41	9.47	-76.51
C[NH+](C)CCC1CCN(C(=O)C2=CC=C(C(=O)[O-])S2)CC1	REAL300004610741	0	43	0.0	-71.92	341.15	8.67	-63.25
C[NH+](C)CCC1CCN(C(=O)C2=CC=CC(C(=O)[O-])=N2)CC1	REAL300004610742	0	45	0.0	-67.91	344.87	8.58	-59.33
CC(SC1=CC=CC=C1C(=O)N1CCC(CC[NH+](C)C)CC1)C(=O)[O-]	REAL300004610743	0	53	0.0	-76.21	407.86	11.40	-64.81
CCOC1=CC(C(=O)N2CCC(CC[NH+](C)C)CC2)=CC=C1OCC(=O)[O-]	REAL300004610744	0	57	0.0	-81.36	430.70	10.45	-70.91
C[NH+](C)CCC1CCN(C(=O)CCC2=CC=C(C(=O)[O-])C=C2)CC1	REAL300004610745	0	52	0.0	-80.56	395.72	11.36	-69.20
C[NH+](C)CCC1CCN(C(=O)C2=CC=NC(C(=O)[O-])=C2)CC1	REAL300004610746	0	45	0.0	-86.99	345.33	7.77	-79.22
C[NH+](C)CCC1CCN(C(=O)C=CC2=CC=C(C(=O)[O-])C=C2)CC1	REAL300004610747	0	50	0.0	-80.76	383.16	11.06	-69.70
C[NH+](C)CCC1CCN(C(=O)CNS(=O)(=O)C2=CC=C(C(=O)[O-])C=C2)CC1	REAL300004610748	0	54	0.0	-76.49	428.43	6.21	-70.28
C[NH+](C)CCC1CCN(C(=O)C2=CC(C(=O)[O-])=CC([N+](=O)[O-])=C2)CC1	REAL300004610749	0	48	0.0	-66.31	376.59	10.15	-56.16
C[NH+](C)CCC1CCN(C(=O)C2=CC(C(=O)[O-])=CC([N+](=O)[O-])=C2)CC1	REAL300004610750	0	48	0.0	-66.31	376.59	10.15	-56.16
CC1=C(C(=O)[O-])C=NN1C1=CC=C(C(=O)N2CCC(CC[NH+](C)C)CC2)C=C1	REAL300004610751	0	56	0.0	-80.64	423.86	11.08	-69.56
C[NH+](C)CCC1CCN(C(=O)C2=CC(C(=O)[O-])=NN2C2=CC=CC=C2)CC1	REAL300004610752	0	53	0.0	-78.31	405.25	10.52	-67.79
C[NH+](C)CCC1CCN(C(=O)CCC2=CC=CC=C2C(=O)[O-])CC1	REAL300004610753	0	52	0.0	-76.25	387.19	11.11	-65.14
CC1=CC(C(=O)N2CCC(CC[NH+](C)C)CC2)=CC(C)=C1OCC(=O)[O-]	REAL300004610754	0	56	0.0	-78.19	421.40	11.22	-66.97
C[NH+](C)CCC1CCN(C(=O)CC2=CC=CC(C(=O)[O-])=C2)CC1	REAL300004610755	0	49	0.0	-90.35	374.33	10.55	-79.80
C[NH+](C)CCC1CCN(C(=O)C2CCCC(C(=O)[O-])C2)CC1	REAL300004610756	0	52	0.0	-85.46	374.05	9.93	-75.53
C[NH+](C)CCC1CCN(C(=O)C2=CC=C(C(=O)[O-])N=C2)CC1	REAL300004610757	0	45	0.0	-75.49	344.18	7.62	-67.87
C[NH+](C)CCC1CCN(C(=O)C2=CC=C(C(=O)[O-])C=N2)CC1	REAL300004610758	0	45	0.0	-67.37	344.55	8.55	-58.82
C[NH+](C)CCC1CCN(C(=O)C2=CC=C(C(=O)[O-])C=C2F)CC1	REAL300004610759	0	46	0.0	-75.01	355.51	9.60	-65.41
C[NH+](C)CCC1CCN(C(=O)C2=CN=C(C(=O)[O-])C=N2)CC1	REAL300004610760	0	44	0.0	-71.27	339.71	6.74	-64.53
C[NH+](C)CCC1CCN(C(=O)[C@H]2CC[C@H](C(=O)[O-])CC2)CC1	REAL300004610761	0	52	0.0	-76.79	375.98	9.98	-66.81
C[NH+](C)CCC1CCN(C(=O)C2CCC(C(=O)[O-])CC2)CC1	REAL300004610762	0	52	0.0	-76.66	374.48	9.90	-66.76
C[NH+](C)CCC1CCN(C(=O)CC2=CC=C(C(=O)[O-])C=C2)CC1	REAL300004610763	0	49	0.0	-89.97	374.39	10.57	-79.40
C[NH+](C)CCC1CCN(C(=O)CN2C=C(C(=O)[O-])N=N2)CC1	REAL300004610764	0	45	0.0	-92.18	351.53	6.49	-85.69
CC1=NC(C(=O)N2CCC(CC[NH+](C)C)CC2)=CC=C1C(=O)[O-]	REAL300004610765	0	48	0.0	-69.43	361.32	9.06	-60.37
C[NH+](C)CCC1CCN(C(=O)C2=CC(Br)=CC(C(=O)[O-])=C2)CC1	REAL300004610766	0	46	0.0	-78.88	369.91	10.09	-68.79
C[NH+](C)CCC1CCN(C(=O)C2=CC=C(C(=O)[O-])C=C2)CC1	REAL300004610767	0	46	0.0	-75.60	348.09	9.49	-66.11
C[NH+](C)CCC1CCN(C(=O)C2=CC=CC(CC(=O)[O-])=C2)CC1	REAL300004610768	0	49	0.0	-75.41	372.35	10.31	-65.10
C[NH+](C)CCC1CCN(C(=O)C2=CC=CC=C2C2=CC=CC=C2C(=O)[O-])CC1	REAL300004610769	0	56	0.0	-78.05	414.17	12.50	-65.55
C[NH+](C)CCC1CCN(C(=O)C2=C(CC(=O)[O-])OC=C2)CC1	REAL300004610770	0	46	0.0	-77.18	351.26	8.57	-68.61
C[NH+](C)CCC1CCN(C(=O)C2=CC(C(=O)[O-])=CC=N2)CC1	REAL300004610771	0	45	0.0	-77.79	344.86	8.58	-69.21
C[NH+](C)CCC1CCN(C(=O)CC2CCC(C(=O)[O-])CC2)CC1	REAL300004610772	0	55	0.0	-71.24	386.18	10.56	-60.68
C[NH+](C)CCC1CCN(C(=O)C23CCC(C(=O)[O-])(CC2)C3)CC1	REAL300004610773	0	53	0.0	-85.37	376.07	9.95	-75.42
C[NH+](C)CCC1CCN(C(=O)C23CCC(C(=O)[O-])(CC2)CC3)CC1	REAL300004610774	0	56	0.0	-78.20	384.72	10.20	-68.00
C[NH+](C)CCC1CCN(C(=O)C2=CC=NC3=C(C(=O)[O-])C=NN32)CC1	REAL300004610775	0	48	0.0	-89.98	377.72	8.53	-81.45
C[NH+](C)CCC1CCN(C(=O)C2=C(CC(=O)[O-])C3=CC=CC=C3N2)CC1	REAL300004610776	0	53	0.0	-86.16	405.98	10.18	-75.98
C[NH+](C)CCC1CCN(C(=O)CC2CCCC3=CC=C(C(=O)[O-])C=C32)CC1	REAL300004610777	0	59	0.0	-77.31	428.51	12.79	-64.52
CC1=C(C(=O)N2CCC(CC[NH+](C)C)CC2)C=C(C(=O)[O-])O1	REAL300004610778	0	46	0.0	-71.46	353.93	8.80	-62.66
CC1=C(C(=O)[O-])OC(C(=O)N2CCC(CC[NH+](C)C)CC2)=C1	REAL300004610779	0	46	0.0	-64.94	350.80	8.72	-56.22
C[NH+](C)CCC1CCN(C(=O)CN2C=C(C(=O)[O-])C=N2)CC1	REAL300004610780	0	46	0.0	-88.12	356.44	7.99	-80.13
C[NH+](C)CCC1CCN(C(=O)C2=CC=C(C=CC(=O)[O-])O2)CC1	REAL300004610781	0	47	0.0	-64.69	366.13	9.36	-55.33
C[NH+](C)CCC1CCN(C(=O)C2(C(=O)[O-])CC3(CCC3)C2)CC1	REAL300004610782	0	53	0.0	-66.68	375.16	10.15	-56.53
C[NH+](C)CCC1CCN(C(=O)C2=CC=C(OCC(=O)[O-])C=C2)CC1	REAL300004610783	0	50	0.0	-75.25	381.15	9.82	-65.43
C[NH+](C)CCC1CCN(C(=O)C2CC(C(=O)[O-])=NN2C2=CC=CC=C2)CC1	REAL300004610784	0	55	0.0	-89.63	417.16	10.40	-79.23
C[NH+](C)CCC1CCN(C(=O)CCSCC(=O)[O-])CC1	REAL300004610785	0	46	0.0	-75.25	359.54	9.07	-66.18
C[NH+](C)CCC1CCN(C(=O)C2=CC=C(C(=O)[O-])C=N2)CC1	REAL300004610786	0	45	0.0	-67.37	344.55	8.55	-58.82
CN1N=C(C(=O)[O-])C=C1C(=O)N1CCC(CC[NH+](C)C)CC1	REAL300004610787	0	46	0.0	-74.42	350.44	7.22	-67.20
C[C@@H]1C[C@H](C(=O)N2CCC(CC[NH+](C)C)CC2)O[C@H]1C(=O)[O-]	REAL300004610788	0	50	0.0	-87.46	368.12	9.23	-78.23
C[NH+](C)CCC1CCN(C(=O)C2=CC=C(CC(=O)[O-])C=C2)CC1	REAL300004610789	0	49	0.0	-69.04	372.29	10.33	-58.71
C[NH+](C)CCC1CCN(C(=O)C2=CC=C(C=CC(=O)[O-])C=C2)CC1	REAL300004610790	0	50	0.0	-76.95	382.23	10.82	-66.13
C[NH+](C)CCC1CCN(C(=O)C=CC2=CC(C(=O)[O-])=CO2)CC1	REAL300004610791	0	47	0.0	-78.13	367.62	9.28	-68.85
C[NH+](C)CCC1CCN(C(=O)C2=CC=CC=C2CCC(=O)[O-])CC1	REAL300004610792	0	52	0.0	-85.37	387.22	11.02	-74.35
C[NH+](C)CCC1CCN(C(=O)C=CC2=CC=C(C(=O)[O-])O2)CC1	REAL300004610793	0	47	0.0	-72.21	369.24	9.65	-62.56
CC1=CC=C(C(=O)N2CCC(CC[NH+](C)C)CC2)C=C1C(=O)[O-]	REAL300004610794	0	49	0.0	-84.48	366.00	10.07	-74.41
C[NH+](C)CCC1CCN(C(=O)C2=CN=CC(C(=O)[O-])=C2)CC1	REAL300004610795	0	45	0.0	-76.40	345.02	7.67	-68.73
CC1=NC=C(C(=O)[O-])C=C1C(=O)N1CCC(CC[NH+](C)C)CC1	REAL300004610796	0	48	0.0	-67.48	363.88	8.35	-59.13
C[NH+](C)CCC1CCN(C(=O)CN2C=CC(C(=O)[O-])=N2)CC1	REAL300004610797	0	46	0.0	-99.78	355.73	7.99	-91.79
C[NH+](C)CCC1CCN(C(=O)CCCN2C=CC(C(=O)[O-])=N2)CC1	REAL300004610798	0	52	0.0	-99.42	399.39	9.41	-90.01
C[NH+](C)CCC1CCN(C(=O)[C@H]2CC[C@@H](CCC(=O)[O-])O2)CC1	REAL300004610799	0	53	0.0	-89.40	389.82	9.65	-79.75
C[NH+](C)CCC1CCN(C(=O)CC[C@@H]2C[C@H](C(=O)[O-])CO2)CC1	REAL300004610800	0	53	0.0	-79.53	391.89	8.71	-70.82
CC1=C(C(=O)N2CCC(CC[NH+](C)C)CC2)OC(C(=O)[O-])=C1	REAL300004610801	0	46	0.0	-64.97	350.90	8.82	-56.15
C[NH+](C)CCC1CCN(C(=O)[C@@H]2C3C=CC(CC3)[C@@H]2C(=O)[O-])CC1	REAL300004610802	0	54	0.0	-85.48	372.43	11.11	-74.37
C[NH+](C)CCC1CCN(C(=O)[C@H]2CCCC[C@H]2C(=O)[O-])CC1	REAL300004610803	0	52	0.0	-79.79	362.20	10.33	-69.46
C[NH+](C)CCC1CCN(C(=O)C2(C(=O)[O-])CC2C2=CC=CC=C2)CC1	REAL300004610805	0	53	0.0	-74.79	396.51	11.48	-63.31
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CC1=COC(CC(=O)[O-])=C1C(=O)NC1=CC=C(CC[NH+]2CCOCC2)C=C1	REAL300004611261	1	51	0.0	-73.86	412.20	8.80	-65.06
O=C([O-])C1=CC=NC(C(=O)NC2=CC=C(CC[NH+]3CCOCC3)C=C2)=C1	REAL300004611262	1	47	0.0	-78.24	380.48	7.56	-70.68
O=C([O-])C12CC(C(=O)NC3=CC=C(CC[NH+]4CCOCC4)C=C3)(C1)C2	REAL300004611263	1	49	0.0	-78.63	386.32	8.83	-69.80
O=C([O-])C1(C(=O)NC2=CC=C(CC[NH+]3CCOCC3)C=C2)CCC1	REAL300004611264	1	48	0.0	-71.93	369.93	8.23	-63.70
CC(C)(C(=O)[O-])C(=O)NC1=CC=C(CC[NH+]2CCOCC2)C=C1	REAL300004611265	1	47	0.0	-83.91	362.68	8.40	-75.51
O=C([O-])C1CCC(CC(=O)NC2=CC=C(CC[NH+]3CCOCC3)C=C2)CC1	REAL300004611266	1	57	0.0	-84.46	427.70	10.20	-74.26
O=C([O-])C12CCC(C(=O)NC3=CC=C(CC[NH+]4CCOCC4)C=C3)(CC1)C2	REAL300004611267	1	55	0.0	-77.52	416.24	9.66	-67.86
O=C([O-])C12CCC(C(=O)NC3=CC=C(CC[NH+]4CCOCC4)C=C3)(CC1)CC2	REAL300004611268	1	58	0.0	-80.59	426.22	10.16	-70.43
CC(C)(CC(=O)[O-])CC(=O)NC1=CC=C(CC[NH+]2CCOCC2)C=C1	REAL300004611269	1	53	0.0	-78.20	392.04	8.69	-69.51
O=C([O-])CCCC(=O)NC1=CC=C(CC[NH+]2CCOCC2)C=C1	REAL300004611270	1	47	0.0	-82.14	369.69	7.88	-74.26
CC(CC(=O)[O-])CC(=O)NC1=CC=C(CC[NH+]2CCOCC2)C=C1	REAL300004611271	1	50	0.0	-80.64	382.29	8.32	-72.32
O=C([O-])C1=C2N=CC=C(C(=O)NC3=CC=C(CC[NH+]4CCOCC4)C=C3)N2N=C1	REAL300004611272	1	50	0.0	-86.48	404.76	8.58	-77.90
O=C([O-])C1=CC(C(=O)NC2=CC=C(CC[NH+]3CCOCC3)C=C2)=NO1	REAL300004611273	1	44	0.0	-70.93	363.75	6.83	-64.10
O=C([O-])C1(C(=O)NC2=CC=C(CC[NH+]3CCOCC3)C=C2)CCCC1	REAL300004611274	1	51	0.0	-72.92	387.09	8.86	-64.06
CC1=C(C(=O)NC2=CC=C(CC[NH+]3CCOCC3)C=C2)C=C(C(=O)[O-])O1	REAL300004611275	1	48	0.0	-76.34	386.03	8.41	-67.93
CC1=C(C(=O)[O-])OC(C(=O)NC2=CC=C(CC[NH+]3CCOCC3)C=C2)=C1	REAL300004611276	1	48	0.0	-73.98	387.22	8.25	-65.73
O=C([O-])C1=CN(CC(=O)NC2=CC=C(CC[NH+]3CCOCC3)C=C2)N=C1	REAL300004611277	1	48	0.0	-87.39	389.63	7.42	-79.97
O=C([O-])C=CC1=CC=C(C(=O)NC2=CC=C(CC[NH+]3CCOCC3)C=C2)O1	REAL300004611278	1	49	0.0	-76.49	402.43	8.84	-67.65
O=C([O-])C1(C(=O)NC2=CC=C(CC[NH+]3CCOCC3)C=C2)CC2(CCC2)C1	REAL300004611279	1	55	0.0	-70.79	413.57	9.91	-60.88
O=C([O-])COC1=CC=C(C(=O)NC2=CC=C(CC[NH+]3CCOCC3)C=C2)C=C1	REAL300004611280	1	52	0.0	-79.69	413.65	9.56	-70.13
O=C([O-])CSCCC(=O)NC1=CC=C(CC[NH+]2CCOCC2)C=C1	REAL300004611281	1	48	0.0	-77.53	392.72	8.47	-69.06
O=C([O-])C1=CC=C(C(=O)NC2=CC=C(CC[NH+]3CCOCC3)C=C2)N=C1	REAL300004611282	1	47	0.0	-72.72	380.28	7.54	-65.18
O=C([O-])COCC(=O)NC1=CC=C(CC[NH+]2CCOCC2)C=C1	REAL300004611283	1	45	0.0	-84.75	361.82	7.05	-77.70
CN1N=C(C(=O)[O-])C=C1C(=O)NC1=CC=C(CC[NH+]2CCOCC2)C=C1	REAL300004611284	1	48	0.0	-80.45	385.32	6.93	-73.52
C[C@@H]1C[C@H](C(=O)NC2=CC=C(CC[NH+]3CCOCC3)C=C2)O[C@H]1C(=O)[O-]	REAL300004611285	1	52	0.0	-85.22	404.89	8.69	-76.53
CC(C)(CCC(=O)[O-])C(=O)NC1=CC=C(CC[NH+]2CCOCC2)C=C1	REAL300004611286	1	53	0.0	-83.44	400.89	8.82	-74.62
O=C([O-])CC1=CC=C(C(=O)NC2=CC=C(CC[NH+]3CCOCC3)C=C2)C=C1	REAL300004611287	1	51	0.0	-78.19	404.83	10.06	-68.13
O=C([O-])C=CC1=CC=C(C(=O)NC2=CC=C(CC[NH+]3CCOCC3)C=C2)C=C1	REAL300004611288	1	52	0.0	-81.40	414.73	10.56	-70.84
O=C(C=CC1=CC(C(=O)[O-])=CO1)NC1=CC=C(CC[NH+]2CCOCC2)C=C1	REAL300004611289	1	49	0.0	-79.93	401.66	8.73	-71.20
O=C([O-])CCC1=CC=CC=C1C(=O)NC1=CC=C(CC[NH+]2CCOCC2)C=C1	REAL300004611290	1	54	0.0	-84.94	417.31	10.77	-74.17
O=C([O-])C1=C(COCC(=O)NC2=CC=C(CC[NH+]3CCOCC3)C=C2)OC=N1	REAL300004611291	1	51	0.0	-90.16	415.40	4.93	-85.23
O=C(C=CC1=CC=C(C(=O)[O-])O1)NC1=CC=C(CC[NH+]2CCOCC2)C=C1	REAL300004611292	1	49	0.0	-78.80	403.23	9.10	-69.70
O=C([O-])[C@@H]1CC[C@H](C(=O)NC2=CC=C(CC[NH+]3CCOCC3)C=C2)C1	REAL300004611293	1	51	0.0	-82.60	391.08	8.83	-73.77
CC1=CC=C(C(=O)NC2=CC=C(CC[NH+]3CCOCC3)C=C2)C=C1C(=O)[O-]	REAL300004611294	1	51	0.0	-87.91	398.94	9.79	-78.12
O=C([O-])C1=CN=CC(C(=O)NC2=CC=C(CC[NH+]3CCOCC3)C=C2)=C1	REAL300004611295	1	47	0.0	-80.77	378.06	7.47	-73.30
CC1=NC=C(C(=O)[O-])C=C1C(=O)NC1=CC=C(CC[NH+]2CCOCC2)C=C1	REAL300004611296	1	50	0.0	-71.56	394.37	8.14	-63.42
O=C([O-])C1=NN(CC(=O)NC2=CC=C(CC[NH+]3CCOCC3)C=C2)C=C1	REAL300004611297	1	48	0.0	-97.86	388.96	7.43	-90.43
O=C([O-])C1=NN(CCCC(=O)NC2=CC=C(CC[NH+]3CCOCC3)C=C2)C=C1	REAL300004611298	1	54	0.0	-97.36	432.57	8.81	-88.55
O=C([O-])[C@@H]1CC[C@@H]1C(=O)NC1=CC=C(CC[NH+]2CCOCC2)C=C1	REAL300004611299	1	48	0.0	-76.21	371.36	8.16	-68.05
O=C([O-])CC[C@@H]1CC[C@H](C(=O)NC2=CC=C(CC[NH+]3CCOCC3)C=C2)O1	REAL300004611300	1	55	0.0	-87.39	426.74	9.13	-78.26
O=C(CC[C@@H]1C[C@H](C(=O)[O-])CO1)NC1=CC=C(CC[NH+]2CCOCC2)C=C1	REAL300004611301	1	55	0.0	-79.94	425.42	8.07	-71.87
O=C([O-])[C@@H]1CC[C@@H]1C(=O)NC1=CC=C(CC[NH+]2CCOCC2)C=C1	REAL300004611302	1	48	0.0	-76.21	371.36	8.16	-68.05
O=C([O-])[C@@H]1C[C@@H]1C(=O)NC1=CC=C(CC[NH+]2CCOCC2)C=C1	REAL300004611303	1	45	0.0	-78.90	357.62	7.71	-71.19
CC1=C(C(=O)NC2=CC=C(CC[NH+]3CCOCC3)C=C2)OC(C(=O)[O-])=C1	REAL300004611304	1	48	0.0	-73.85	387.11	8.35	-65.50
O=C([O-])[C@H]1C2C=CC(CC2)[C@H]1C(=O)NC1=CC=C(CC[NH+]2CCOCC2)C=C1	REAL300004611305	1	56	0.0	-66.43	404.45	10.40	-56.03
CCC(C(=O)[O-])C(=O)NC1=CC=C(CC[NH+]2CCOCC2)C=C1	REAL300004611306	1	47	0.0	-69.72	362.26	7.73	-61.99
CC(C)C(C(=O)[O-])C(=O)NC1=CC=C(CC[NH+]2CCOCC2)C=C1	REAL300004611307	1	50	0.0	-72.92	383.38	8.29	-64.63
O=C([O-])[C@@H]1CCCC[C@@H]1C(=O)NC1=CC=C(CC[NH+]2CCOCC2)C=C1	REAL300004611308	1	54	0.0	-86.34	398.71	9.73	-76.61
O=C([O-])C1CCC[N@H+](CC(=O)NC2=CC=C(CCN3CCOCC3)C=C2)C1	REAL300004611309	0	56	0.0	-51.61	422.11	7.23	-44.38
O=C([O-])C1CCC[N@@H+](CC(=O)NC2=CC=C(CCN3CCOCC3)C=C2)C1	REAL300004611309	1	56	0.0	-50.82	421.95	7.24	-43.58
O=C([O-])[C@@H]1C[C@H]1C(=O)NC1=CC=C(CC[NH+]2CCOCC2)C=C1	REAL300004611310	1	45	0.0	-78.06	359.25	7.79	-70.27
O=C([O-])C1(C(=O)NC2=CC=C(CC[NH+]3CCOCC3)C=C2)CC1C1=CC=CC=C1	REAL300004611311	1	55	0.0	-68.77	422.44	11.07	-57.70
O=C([O-])C1CC12CC(C(=O)NC1=CC=C(CC[NH+]3CCOCC3)C=C1)C2	REAL300004611312	1	52	0.0	-80.68	403.96	9.59	-71.09
O=C([O-])[C@H]1C[C@@H](C(=O)NC2=CC=C(CC[NH+]3CCOCC3)C=C2)C1	REAL300004611313	1	48	0.0	-80.02	374.40	8.27	-71.75
CC(C)[C@@]1(C(=O)[O-])C[C@@H]1C(=O)NC1=CC=C(CC[NH+]2CCOCC2)C=C1	REAL300004611314	1	54	0.0	-88.50	412.32	10.36	-78.14
CC1=CC=C(C(=O)[O-])C=C1C(=O)NC1=CC=C(CC[NH+]2CCOCC2)C=C1	REAL300004611315	1	51	0.0	-74.83	398.46	9.96	-64.87
CC1(C(=O)[O-])CC(C(=O)NC2=CC=C(CC[NH+]3CCOCC3)C=C2)C1	REAL300004611316	1	51	0.0	-74.91	392.05	8.68	-66.23
O=C([O-])C1=C(C(=O)NC2=CC=C(CC[NH+]3CCOCC3)C=C2)C=CS1	REAL300004611317	1	45	0.0	-86.26	369.98	9.13	-77.13
O=C([O-])C1=NNC(C(=O)NC2=CC=C(CC[NH+]3CCOCC3)C=C2)=C1	REAL300004611318	1	45	0.0	-83.40	366.48	5.71	-77.69
CC1=C(C(=O)[O-])C=NC=C1C(=O)NC1=CC=C(CC[NH+]2CCOCC2)C=C1	REAL300004611319	1	50	0.0	-78.11	388.29	8.06	-70.05
CCCC(C(=O)[O-])C(=O)NC1=CC=C(CC[NH+]2CCOCC2)C=C1	REAL300004611320	1	50	0.0	-73.01	389.06	8.48	-64.53
CC1=CC(C(=O)[O-])=CC=C1C(=O)NC1=CC=C(CC[NH+]2CCOCC2)C=C1	REAL300004611321	1	51	0.0	-79.33	398.97	9.94	-69.39
O=C([O-])C1=CC=C(C(=O)NC2=CC=C(CC[NH+]3CCOCC3)C=C2)C(Cl)=C1	REAL300004611322	1	48	0.0	-77.43	395.37	9.77	-67.66
O=C([O-])C1CC2(C1)CC(C(=O)NC1=CC=C(CC[NH+]3CCOCC3)C=C1)C2	REAL300004611323	1	55	0.0	-81.32	423.57	10.14	-71.18
COC1=CC(C(=O)[O-])=NC(C(=O)NC2=CC=C(CC[NH+]3CCOCC3)C=C2)=C1	REAL300004611324	1	51	0.0	-73.34	410.75	6.86	-66.48
CN1C(C(=O)[O-])=CC=C1C(=O)NC1=CC=C(CC[NH+]2CCOCC2)C=C1	REAL300004611325	1	49	0.0	-79.93	385.53	8.49	-71.44
O=C([O-])C1(C(=O)NC2=CC=C(CC[NH+]3CCOCC3)C=C2)CC=CC1	REAL300004611326	1	49	0.0	-72.66	379.31	8.76	-63.90
O=C([O-])CCC1=CC=C(C(=O)NC2=CC=C(CC[NH+]3CCOCC3)C=C2)C=C1	REAL300004611327	1	54	0.0	-79.28	426.23	10.87	-68.41
CC1=C(C(=O)[O-])C(C(=O)NC2=CC=C(CC[NH+]3CCOCC3)C=C2)=NN1	REAL300004611328	1	48	0.0	-84.69	380.78	7.12	-77.57
O=C([O-])CC1(CC(=O)NC2=CC=C(CC[NH+]3CCOCC3)C=C2)CC1	REAL300004611329	1	51	0.0	-73.59	393.94	9.03	-64.56
O=C([O-])C1C(F)(F)C12CC(C(=O)NC1=CC=C(CC[NH+]3CCOCC3)C=C1)C2	REAL300004611330	1	52	0.0	-84.12	412.50	10.37	-73.75
O=C([O-])C1=NC(C(=O)NC2=CC=C(CC[NH+]3CCOCC3)C=C2)=CS1	REAL300004611331	1	44	0.0	-72.43	372.57	6.41	-66.02
COC(C(=O)[O-])C(=O)NC1=CC=C(CC[NH+]2CCOCC2)C=C1	REAL300004611332	1	45	0.0	-74.01	358.68	6.88	-67.13
C[C@]1(C(=O)NC2=CC=C(CC[NH+]3CCOCC3)C=C2)C[C@H]1C(=O)[O-]	REAL300004611333	1	48	0.0	-89.98	372.87	9.23	-80.75
CC1=C(C(=O)NC2=CC=C(CC[NH+]3CCOCC3)C=C2)C=C(C(=O)[O-])S1	REAL300004611334	1	48	0.0	-74.40	391.87	9.13	-65.27
CC1=C(C(=O)[O-])C=CC(F)=C1C(=O)NC1=CC=C(CC[NH+]2CCOCC2)C=C1	REAL300004611335	1	51	0.0	-75.77	410.88	9.67	-66.10
O=C([O-])C1=NC=CC=C1CCC(=O)NC1=CC=C(CC[NH+]2CCOCC2)C=C1	REAL300004611336	1	53	0.0	-83.89	415.66	8.73	-75.16
O=C([O-])C12CC(C(=O)NC3=CC=C(CC[NH+]4CCOCC4)C=C3)(C1)OC2	REAL300004611337	1	50	0.0	-74.85	392.62	6.87	-67.98
CC(C(=O)[O-])C(=O)NC1=CC=C(CC[NH+]2CCOCC2)C=C1	REAL300004611338	1	44	0.0	-82.23	343.77	7.83	-74.40
O=C(/C=C/C1=CC=C(C(=O)[O-])C=C1)NC1=CC=C(CC[NH+]2CCOCC2)C=C1	REAL300004611339	1	52	0.0	-83.49	417.10	10.47	-73.02
CC1CC1(C(=O)[O-])C(=O)NC1=CC=C(CC[NH+]2CCOCC2)C=C1	REAL300004611340	1	48	0.0	-69.85	368.99	8.52	-61.33
O=C([O-])C1(C(=O)NC2=CC=C(CC[NH+]3CCOCC3)C=C2)CC2(CCC2)C1	REAL300004611341	1	55	0.0	-70.79	413.57	9.91	-60.88
CN1N=CC(C(=O)[O-])=C1C(=O)NC1=CC=C(CC[NH+]2CCOCC2)C=C1	REAL300004611342	1	48	0.0	-80.22	388.75	6.70	-73.52
O=C([O-])C1=CSC2=C1NC(C(=O)NC1=CC=C(CC[NH+]3CCOCC3)C=C1)=C2	REAL300004611343	1	49	0.0	-75.73	408.06	8.28	-67.45
O=C([O-])C1=CC2=C(C=C(C(=O)NC3=CC=C(CC[NH+]4CCOCC4)C=C3)N2)S1	REAL300004611344	1	49	0.0	-80.22	408.25	8.42	-71.80
O=C([O-])C1=COC2=C1NC(C(=O)NC1=CC=C(CC[NH+]3CCOCC3)C=C1)=C2	REAL300004611345	1	49	0.0	-75.93	399.13	7.44	-68.49
CC1=C(C(=O)[O-])C=CC=C1C(=O)NC1=CC=C(CC[NH+]2CCOCC2)C=C1	REAL300004611346	1	51	0.0	-82.64	392.86	9.80	-72.84
O=C([O-])C1=CC=C(C=CC(=O)NC2=CC=C(CC[NH+]3CCOCC3)C=C2)C=N1	REAL300004611347	1	51	0.0	-85.08	413.16	8.68	-76.40
C=C1CCC1(C(=O)[O-])C(=O)NC1=CC=C(CC[NH+]2CCOCC2)C=C1	REAL300004611348	1	49	0.0	-72.16	382.89	8.70	-63.46
O=C([O-])C1=CSC(C(=O)NC2=CC=C(CC[NH+]3CCOCC3)C=C2)=C1	REAL300004611349	1	45	0.0	-83.09	376.10	8.29	-74.80
O=C([O-])[C@H]1[C@@H]2CC[C@@H](O2)[C@H]1C(=O)NC1=CC=C(CC[NH+]2CCOCC2)C=C1	REAL300004611350	1	53	0.0	-82.87	402.33	7.59	-75.28
CC(C)[C@]1(C(=O)NC2=CC=C(CC[NH+]3CCOCC3)C=C2)C[C@H]1C(=O)[O-]	REAL300004611351	1	54	0.0	-84.57	412.66	9.33	-75.24
CC1=CC(C(=O)[O-])=CC=C1CC(=O)NC1=CC=C(CC[NH+]2CCOCC2)C=C1	REAL300004611352	1	54	0.0	-89.36	424.25	10.41	-78.95
O=C([O-])C1=CSC(CC(=O)NC2=CC=C(CC[NH+]3CCOCC3)C=C2)=C1	REAL300004611353	1	48	0.0	-86.70	399.10	9.08	-77.62
O=C([O-])C1=CC=C(CC(=O)NC2=CC=C(CC[NH+]3CCOCC3)C=C2)C=C1F	REAL300004611354	1	51	0.0	-90.87	411.83	9.98	-80.89
CC1(C)[C@H](C(=O)[O-])[C@@H]1C(=O)NC1=CC=C(CC[NH+]2CCOCC2)C=C1	REAL300004611355	1	51	0.0	-79.25	389.53	8.82	-70.43
O=C([O-])C12CCC(C(=O)NC3=CC=C(CC[NH+]4CCOCC4)C=C3)(CC1)CC2	REAL300004611356	1	58	0.0	-80.59	426.22	10.16	-70.43
CC1=NC=CN1C1=NC=CC=C1CNC(=O)C[N@@H+]1CCCC(C(=O)[O-])C1	REAL300004611438	0	49	0.0	-52.84	380.05	8.87	-43.97
CC1=NC=CN1C1=NC=CC=C1CNC(=O)C[N@H+]1CCCC(C(=O)[O-])C1	REAL300004611438	1	49	0.0	-51.95	386.26	8.87	-43.08
C[N@@H+]1CCCC(NC(=O)C2CCCN2S(=O)(=O)C2=CC=C(C(=O)[O-])O2)C1	REAL300004611491	0	49	0.0	-83.55	391.74	5.82	-77.73
C[N@H+]1CCCC(NC(=O)C2CCCN2S(=O)(=O)C2=CC=C(C(=O)[O-])O2)C1	REAL300004611491	1	49	0.0	-85.28	391.73	5.80	-79.48
C[N@@H+]1CCCC(NC(=O)C2=CC=CC=C2SCC2=C(C(=O)[O-])C=CO2)C1	REAL300004611492	0	48	0.0	-90.81	388.39	10.26	-80.55
C[N@H+]1CCCC(NC(=O)C2=CC=CC=C2SCC2=C(C(=O)[O-])C=CO2)C1	REAL300004611492	1	48	0.0	-87.47	392.43	9.75	-77.72
CC(SC1=CC=CC=C1C(=O)NC1CCC[N@H+](C)C1)C(=O)[O-]	REAL300004611493	0	44	0.0	-81.01	350.96	8.57	-72.44
CC(SC1=CC=CC=C1C(=O)NC1CCC[N@@H+](C)C1)C(=O)[O-]	REAL300004611493	1	44	0.0	-88.30	345.45	9.00	-79.30
CCOC1=CC(C(=O)NC2CCC[N@H+](C)C2)=CC=C1OCC(=O)[O-]	REAL300004611494	0	48	0.0	-82.42	378.19	7.66	-74.76
CCOC1=CC(C(=O)NC2CCC[N@@H+](C)C2)=CC=C1OCC(=O)[O-]	REAL300004611494	1	48	0.0	-82.43	378.21	7.67	-74.76
C[N@@H+]1CCCC(NC(=O)CNS(=O)(=O)C2=CC=C(C(=O)[O-])C=C2)C1	REAL300004611495	0	45	0.0	-79.47	370.85	3.63	-75.84
C[N@H+]1CCCC(NC(=O)CNS(=O)(=O)C2=CC=C(C(=O)[O-])C=C2)C1	REAL300004611495	1	45	0.0	-79.57	370.81	3.61	-75.96
C[N@@H+]1CCCC(NC(=O)C2=CC(C(=O)[O-])=CC([N+](=O)[O-])=C2)C1	REAL300004611496	0	39	0.0	-63.75	324.29	7.38	-56.37
C[N@H+]1CCCC(NC(=O)C2=CC(C(=O)[O-])=CC([N+](=O)[O-])=C2)C1	REAL300004611496	1	39	0.0	-63.77	324.28	7.37	-56.40
CC1=NN(C2=CC=C(C(=O)NC3CCC[N@@H+](C)C3)C=C2)C(C)=C1CCC(=O)[O-]	REAL300004611497	0	56	0.0	-82.53	436.00	10.36	-72.17
CC1=NN(C2=CC=C(C(=O)NC3CCC[N@H+](C)C3)C=C2)C(C)=C1CCC(=O)[O-]	REAL300004611497	1	56	0.0	-83.92	430.99	10.85	-73.07
C[N@@H+]1CCCC(NC(=O)C2=CC(C(=O)[O-])=CC([N+](=O)[O-])=C2)C1	REAL300004611498	0	39	0.0	-63.75	324.29	7.38	-56.37
C[N@H+]1CCCC(NC(=O)C2=CC(C(=O)[O-])=CC([N+](=O)[O-])=C2)C1	REAL300004611498	1	39	0.0	-63.77	324.28	7.37	-56.40
CC1=C(C(=O)[O-])C=NN1C1=CC=C(C(=O)NC2CCC[N@@H+](C)C2)C=C1	REAL300004611499	0	47	0.0	-81.81	372.77	8.31	-73.50
CC1=C(C(=O)[O-])C=NN1C1=CC=C(C(=O)NC2CCC[N@H+](C)C2)C=C1	REAL300004611499	1	47	0.0	-85.20	367.08	8.78	-76.42
C[N@@H+]1CCCC(NC(=O)C2=CC=C(N3N=CC(C(=O)[O-])=C3C(F)(F)F)C=C2)C1	REAL300004611500	0	47	0.0	-76.08	382.68	8.41	-67.67
C[N@H+]1CCCC(NC(=O)C2=CC=C(N3N=CC(C(=O)[O-])=C3C(F)(F)F)C=C2)C1	REAL300004611500	1	47	0.0	-77.23	378.73	8.93	-68.30
C[N@@H+]1CCCC(NC(=O)C2CCN(S(=O)(=O)C3=CC=C(C(=O)[O-])O3)CC2)C1	REAL300004611501	0	52	0.0	-87.51	419.11	4.92	-82.59
C[N@H+]1CCCC(NC(=O)C2CCN(S(=O)(=O)C3=CC=C(C(=O)[O-])O3)CC2)C1	REAL300004611501	1	52	0.0	-92.37	415.07	5.43	-86.94
C[N@@H+]1CCCC(NC(=O)C2=CC(C(=O)[O-])=NN2C2=CC=CC=C2)C1	REAL300004611502	0	44	0.0	-75.64	350.28	8.24	-67.40
C[N@H+]1CCCC(NC(=O)C2=CC(C(=O)[O-])=NN2C2=CC=CC=C2)C1	REAL300004611502	1	44	0.0	-92.35	353.76	8.30	-84.05
CC1=CC(C(=O)NC2CCC[N@@H+](C)C2)=CC(C)=C1OCC(=O)[O-]	REAL300004611503	0	47	0.0	-79.42	368.91	8.45	-70.97
CC1=CC(C(=O)NC2CCC[N@H+](C)C2)=CC(C)=C1OCC(=O)[O-]	REAL300004611503	1	47	0.0	-81.15	367.19	9.06	-72.09
C[N@@H+]1CCCC(NC(=O)C2=CC(Br)=CC(C(=O)[O-])=C2)C1	REAL300004611504	0	37	0.0	-81.95	313.38	7.84	-74.11
C[N@H+]1CCCC(NC(=O)C2=CC(Br)=CC(C(=O)[O-])=C2)C1	REAL300004611504	1	37	0.0	-79.52	317.41	7.31	-72.21
C[N@@H+]1CCCC(NC(=O)C2=CC=CC=C2C2=CC=CC=C2C(=O)[O-])C1	REAL300004611505	0	47	0.0	-77.59	358.08	10.61	-66.98
C[N@H+]1CCCC(NC(=O)C2=CC=CC=C2C2=CC=CC=C2C(=O)[O-])C1	REAL300004611505	1	47	0.0	-76.63	362.20	10.07	-66.56
C[N@@H+]1CCCC(NC(=O)C2=CC=NC3=C(C(=O)[O-])C=NN32)C1	REAL300004611506	0	39	0.0	-73.57	313.96	6.55	-67.02
C[N@H+]1CCCC(NC(=O)C2=CC=NC3=C(C(=O)[O-])C=NN32)C1	REAL300004611506	1	39	0.0	-77.49	317.98	6.00	-71.49
C[N@@H+]1CCCC(NC(=O)C2=C(CC(=O)[O-])C3=CC=CC=C3N2)C1	REAL300004611507	0	44	0.0	-87.57	344.24	7.93	-79.64
C[N@H+]1CCCC(NC(=O)C2=C(CC(=O)[O-])C3=CC=CC=C3N2)C1	REAL300004611507	1	44	0.0	-82.33	348.27	7.42	-74.91
C[N@@H+]1CCCC(NC(=O)CC2CCCC3=CC=C(C(=O)[O-])C=C32)C1	REAL300004611508	0	50	0.0	-73.56	375.03	9.60	-63.96
C[N@H+]1CCCC(NC(=O)CC2CCCC3=CC=C(C(=O)[O-])C=C32)C1	REAL300004611508	1	50	0.0	-73.84	371.13	10.15	-63.69
C[N@@H+]1CCCC(NC(=O)C2CC(C(=O)[O-])=NN2C2=CC=CC=C2)C1	REAL300004611509	0	46	0.0	-83.29	364.48	7.27	-76.02
C[N@H+]1CCCC(NC(=O)C2CC(C(=O)[O-])=NN2C2=CC=CC=C2)C1	REAL300004611509	1	46	0.0	-87.14	364.49	7.28	-79.86
C[N@@H+]1CCCC(NC(=O)C2(C(=O)[O-])CC2C2=CC=CC=C2)C1	REAL300004611510	0	44	0.0	-57.39	338.42	8.57	-48.82
C[N@H+]1CCCC(NC(=O)C2(C(=O)[O-])CC2C2=CC=CC=C2)C1	REAL300004611510	1	44	0.0	-55.17	338.14	8.73	-46.44
C[N@@H+]1CCCC(NC(=O)C2=C(CC(=O)[O-])C3=CC=CC=C3N2)C1	REAL300004611511	0	44	0.0	-87.57	344.24	7.93	-79.64
C[N@H+]1CCCC(NC(=O)C2=C(CC(=O)[O-])C3=CC=CC=C3N2)C1	REAL300004611511	1	44	0.0	-82.33	348.27	7.42	-74.91
C[N@@H+]1CCCC(NC(=O)CN2C=C(C(=O)[O-])C3=CC=CC=C32)C1	REAL300004611512	0	44	0.0	-96.69	354.14	8.83	-87.86
C[N@H+]1CCCC(NC(=O)CN2C=C(C(=O)[O-])C3=CC=CC=C32)C1	REAL300004611512	1	44	0.0	-94.72	354.15	8.82	-85.90
C[N@@H+]1CCCC(NC(=O)C2CC3(C2)C(C(=O)[O-])C3(F)F)C1	REAL300004611513	0	41	0.0	-72.54	325.78	7.72	-64.82
C[N@H+]1CCCC(NC(=O)C2CC3(C2)C(C(=O)[O-])C3(F)F)C1	REAL300004611513	1	41	0.0	-86.98	325.81	7.70	-79.28
C[N@@H+]1CCCC(NC(=O)C2=CC3=C(SC(C(=O)[O-])=C3)S2)C1	REAL300004611514	1	37	0.0	-79.11	321.90	7.81	-71.30
C[N@H+]1CCCC(NC(=O)C2=CC3=C(SC(C(=O)[O-])=C3)S2)C1	REAL300004611514	1	37	0.0	-77.91	325.93	7.29	-70.62
COC1=CC(C(=O)[O-])=C(Cl)C(C(=O)NC2CCC[N@H+](C)C2)=C1	REAL300004611515	0	41	0.0	-82.26	329.80	6.92	-75.34
COC1=CC(C(=O)[O-])=C(Cl)C(C(=O)NC2CCC[N@@H+](C)C2)=C1	REAL300004611515	1	41	0.0	-82.30	329.81	6.91	-75.39
C[N@@H+]1CCCC(NC(=O)C2=CC3=C(C(=O)[O-])C=CC=C3S2)C1	REAL300004611516	0	40	0.0	-87.36	327.26	8.51	-78.85
C[N@H+]1CCCC(NC(=O)C2=CC3=C(C(=O)[O-])C=CC=C3S2)C1	REAL300004611516	1	40	0.0	-84.81	331.29	7.97	-76.84
C[N@@H+]1CCCC(NC(=O)C2=CC3=C(N2)C(C(=O)[O-])=CS3)C1	REAL300004611517	0	38	0.0	-63.74	317.26	6.26	-57.48
C[N@H+]1CCCC(NC(=O)C2=CC3=C(N2)C(C(=O)[O-])=CS3)C1	REAL300004611517	1	38	0.0	-67.34	321.29	5.71	-61.63
C[N@@H+]1CCCC(NC(=O)C2=CC3=C(C=C(C(=O)[O-])S3)N2)C1	REAL300004611518	0	38	0.0	-79.15	317.44	6.38	-72.77
C[N@H+]1CCCC(NC(=O)C2=CC3=C(C=C(C(=O)[O-])S3)N2)C1	REAL300004611518	1	38	0.0	-78.65	321.48	5.86	-72.79
C[N@@H+]1CCCC(NC(=O)C2=CC=CC3=C(C(=O)[O-])C=CC=C23)C1	REAL300004611519	0	43	0.0	-86.28	328.09	9.30	-76.98
C[N@H+]1CCCC(NC(=O)C2=CC=CC3=C(C(=O)[O-])C=CC=C23)C1	REAL300004611519	1	43	0.0	-84.03	332.13	8.78	-75.25
C[N@@H+]1CCCC(NC(=O)C2=C3CCCCC3=C(C(=O)[O-])S2)C1	REAL300004611520	0	44	0.0	-68.06	341.09	8.77	-59.29
C[N@H+]1CCCC(NC(=O)C2=C3CCCCC3=C(C(=O)[O-])S2)C1	REAL300004611520	1	44	0.0	-70.36	345.12	8.23	-62.13
O=C([O-])C1CCC[N@H+](CC(=O)NC2=CC=C(C3=CN4CCCCC4=N3)C=C2)C1	REAL300004611596	0	54	0.0	-56.05	413.68	11.14	-44.91
O=C([O-])C1CCC[N@@H+](CC(=O)NC2=CC=C(C3=CN4CCCCC4=N3)C=C2)C1	REAL300004611596	1	54	0.0	-54.30	407.32	11.17	-43.13
CC(C)[N@@H+]1CCC(CNC(=O)C2=CC=CC(OCC(=O)[O-])=C2)C1	REAL300004611710	0	47	0.0	-80.11	367.70	8.02	-72.09
CC(C)[N@H+]1CCC(CNC(=O)C2=CC=CC(OCC(=O)[O-])=C2)C1	REAL300004611710	1	47	0.0	-80.09	367.71	8.02	-72.07
CC(C)[N@@H+]1CCC(CNC(=O)C2=CC=CC=C2SC(C)C(=O)[O-])C1	REAL300004611711	0	50	0.0	-78.14	391.48	9.59	-68.55
CC(C)[N@H+]1CCC(CNC(=O)C2=CC=CC=C2SC(C)C(=O)[O-])C1	REAL300004611711	1	50	0.0	-81.67	390.67	9.52	-72.15
CCOC1=CC(C(=O)NCC2CC[N@@H+](C(C)C)C2)=CC=C1OCC(=O)[O-]	REAL300004611712	0	54	0.0	-78.74	418.69	8.70	-70.04
CCOC1=CC(C(=O)NCC2CC[N@H+](C(C)C)C2)=CC=C1OCC(=O)[O-]	REAL300004611712	1	54	0.0	-78.77	418.70	8.70	-70.07
CC(C)[N@@H+]1CCC(CNC(=O)CCC2=CC=C(C(=O)[O-])C=C2)C1	REAL300004611713	0	49	0.0	-77.22	382.68	9.25	-67.97
CC(C)[N@H+]1CCC(CNC(=O)CCC2=CC=C(C(=O)[O-])C=C2)C1	REAL300004611713	1	49	0.0	-77.43	381.79	9.19	-68.24
CC(C)[N@@H+]1CCC(CNC(=O)C=CC2=CC=C(C(=O)[O-])C=C2)C1	REAL300004611714	0	47	0.0	-77.09	371.09	8.96	-68.13
CC(C)[N@H+]1CCC(CNC(=O)C=CC2=CC=C(C(=O)[O-])C=C2)C1	REAL300004611714	1	47	0.0	-77.73	370.48	8.90	-68.83
CC(C)[N@@H+]1CCC(CNC(=O)CNS(=O)(=O)C2=CC=C(C(=O)[O-])C=C2)C1	REAL300004611715	0	51	0.0	-75.21	415.34	4.14	-71.07
CC(C)[N@H+]1CCC(CNC(=O)CNS(=O)(=O)C2=CC=C(C(=O)[O-])C=C2)C1	REAL300004611715	1	51	0.0	-76.02	414.70	4.08	-71.94
CC(C)[N@@H+]1CCC(CNC(=O)C2=CC(C(=O)[O-])=CC([N+](=O)[O-])=C2)C1	REAL300004611716	0	45	0.0	-74.08	364.77	8.41	-65.67
CC(C)[N@H+]1CCC(CNC(=O)C2=CC(C(=O)[O-])=CC([N+](=O)[O-])=C2)C1	REAL300004611716	1	45	0.0	-60.58	364.12	8.38	-52.20
CC(C)[N@@H+]1CCC(CNC(=O)C2=CC(C(=O)[O-])=CC([N+](=O)[O-])=C2)C1	REAL300004611717	0	45	0.0	-74.08	364.77	8.41	-65.67
CC(C)[N@H+]1CCC(CNC(=O)C2=CC(C(=O)[O-])=CC([N+](=O)[O-])=C2)C1	REAL300004611717	1	45	0.0	-60.58	364.12	8.38	-52.20
CC1=C(C(=O)[O-])C=NN1C1=CC=C(C(=O)NCC2CC[N@@H+](C(C)C)C2)C=C1	REAL300004611718	0	53	0.0	-79.01	411.60	9.31	-69.70
CC1=C(C(=O)[O-])C=NN1C1=CC=C(C(=O)NCC2CC[N@H+](C(C)C)C2)C=C1	REAL300004611718	1	53	0.0	-79.02	411.62	9.31	-69.71
CC(C)[N@@H+]1CCC(CNC(=O)C2=CC(C(=O)[O-])=NN2C2=CC=CC=C2)C1	REAL300004611719	0	50	0.0	-89.63	385.03	9.00	-80.63
CC(C)[N@H+]1CCC(CNC(=O)C2=CC(C(=O)[O-])=NN2C2=CC=CC=C2)C1	REAL300004611719	1	50	0.0	-75.11	394.57	8.78	-66.33
CC(C)[N@@H+]1CCC(CNC(=O)CCC2=CC=CC=C2C(=O)[O-])C1	REAL300004611720	0	49	0.0	-68.52	374.04	8.98	-59.54
CC(C)[N@H+]1CCC(CNC(=O)CCC2=CC=CC=C2C(=O)[O-])C1	REAL300004611720	1	49	0.0	-68.54	374.04	8.98	-59.56
CC1=CC(C(=O)NCC2CC[N@@H+](C(C)C)C2)=CC(C)=C1OCC(=O)[O-]	REAL300004611721	0	53	0.0	-75.66	411.67	9.59	-66.07
CC1=CC(C(=O)NCC2CC[N@H+](C(C)C)C2)=CC(C)=C1OCC(=O)[O-]	REAL300004611721	1	53	0.0	-76.32	411.06	9.53	-66.79
CC(C)[N@@H+]1CCC(CNC(=O)CC2=CC=CC(C(=O)[O-])=C2)C1	REAL300004611722	0	46	0.0	-80.39	361.29	8.43	-71.96
CC(C)[N@H+]1CCC(CNC(=O)CC2=CC=CC(C(=O)[O-])=C2)C1	REAL300004611722	1	46	0.0	-81.95	361.30	8.43	-73.52
CC(C)[N@@H+]1CCC(CNC(=O)C2=CC=C(C(=O)[O-])C=C2F)C1	REAL300004611723	0	43	0.0	-74.15	340.23	7.78	-66.37
CC(C)[N@H+]1CCC(CNC(=O)C2=CC=C(C(=O)[O-])C=C2F)C1	REAL300004611723	1	43	0.0	-74.62	340.30	7.82	-66.80
CC(C)[N@@H+]1CCC(CNC(=O)CC2=CC=C(C(=O)[O-])C=C2)C1	REAL300004611724	0	46	0.0	-83.53	361.28	8.44	-75.09
CC(C)[N@H+]1CCC(CNC(=O)CC2=CC=C(C(=O)[O-])C=C2)C1	REAL300004611724	1	46	0.0	-84.54	360.63	8.38	-76.16
CC1=NC(C(=O)NCC2CC[N@@H+](C(C)C)C2)=CC=C1C(=O)[O-]	REAL300004611725	0	45	0.0	-64.26	350.30	6.54	-57.72
CC1=NC(C(=O)NCC2CC[N@H+](C(C)C)C2)=CC=C1C(=O)[O-]	REAL300004611725	1	45	0.0	-64.50	350.97	6.55	-57.95
CC(C)[N@@H+]1CCC(CNC(=O)C2=CC(Br)=CC(C(=O)[O-])=C2)C1	REAL300004611726	0	43	0.0	-75.94	357.90	8.35	-67.59
CC(C)[N@H+]1CCC(CNC(=O)C2=CC(Br)=CC(C(=O)[O-])=C2)C1	REAL300004611726	1	43	0.0	-76.84	357.25	8.31	-68.53
CC(C)[N@@H+]1CCC(CNC(=O)C2=CC=CC(CC(=O)[O-])=C2)C1	REAL300004611727	0	46	0.0	-76.88	358.80	8.51	-68.37
CC(C)[N@H+]1CCC(CNC(=O)C2=CC=CC(CC(=O)[O-])=C2)C1	REAL300004611727	1	46	0.0	-77.00	358.82	8.51	-68.49
CC(C)[N@@H+]1CCC(CNC(=O)C2=CC=CC=C2C2=CC=CC=C2C(=O)[O-])C1	REAL300004611728	0	53	0.0	-72.27	402.63	11.12	-61.15
CC(C)[N@H+]1CCC(CNC(=O)C2=CC=CC=C2C2=CC=CC=C2C(=O)[O-])C1	REAL300004611728	1	53	0.0	-70.32	402.62	11.14	-59.18
CC1=COC(CC(=O)[O-])=C1C(=O)NCC1CC[N@@H+](C(C)C)C1	REAL300004611729	0	46	0.0	-59.44	365.92	7.29	-52.15
CC1=COC(CC(=O)[O-])=C1C(=O)NCC1CC[N@H+](C(C)C)C1	REAL300004611729	1	46	0.0	-74.51	365.93	7.29	-67.22
CC(C)[N@@H+]1CCC(CNC(=O)CC2CCC(C(=O)[O-])CC2)C1	REAL300004611730	0	52	0.0	-78.28	381.41	8.69	-69.59
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CC(C)[N@H+]1CCC(CNC(=O)CC2=CC(C(=O)[O-])=CS2)C1	REAL300004611780	1	43	0.0	-79.97	352.84	7.58	-72.39
CC(C)[N@@H+]1CCC(CNC(=O)CC2=CC=C(C(=O)[O-])C(F)=C2)C1	REAL300004611781	0	46	0.0	-86.20	365.83	8.46	-77.74
CC(C)[N@H+]1CCC(CNC(=O)CC2=CC=C(C(=O)[O-])C(F)=C2)C1	REAL300004611781	1	46	0.0	-86.23	365.84	8.46	-77.77
CC(C)[N@@H+]1CCC(CNC(=O)C2=C3CCCCC3=C(C(=O)[O-])S2)C1	REAL300004611782	0	50	0.0	-67.42	385.62	9.30	-58.12
CC(C)[N@H+]1CCC(CNC(=O)C2=C3CCCCC3=C(C(=O)[O-])S2)C1	REAL300004611782	1	50	0.0	-67.43	385.63	9.30	-58.13
CC(C)[N@@H+]1CCC(CNC(=O)C23CCC(C(=O)[O-])(CC2)CC3)C1	REAL300004611783	0	53	0.0	-75.32	380.49	8.69	-66.63
CC(C)[N@H+]1CCC(CNC(=O)C23CCC(C(=O)[O-])(CC2)CC3)C1	REAL300004611783	1	53	0.0	-75.35	379.08	8.64	-66.71
O=C([O-])C1CCC[N@@H+](CC(=O)NCC2=CC=CC=C2CO)C1	REAL300004611822	0	44	0.0	-48.44	337.99	4.86	-43.58
O=C([O-])C1CCC[N@H+](CC(=O)NCC2=CC=CC=C2CO)C1	REAL300004611822	1	44	0.0	-50.81	344.17	4.88	-45.93
CC(C)(C)[NH+]1CCN(C(=O)C2=CC=CC(OCC(=O)[O-])=C2)CC1	REAL300004611851	0	47	0.0	-77.87	348.97	8.46	-69.41
CC(SC1=CC=CC=C1C(=O)N1CC[NH+](C(C)(C)C)CC1)C(=O)[O-]	REAL300004611852	0	50	0.0	-73.26	375.30	9.98	-63.28
CCOC1=CC(C(=O)N2CC[NH+](C(C)(C)C)CC2)=CC=C1OCC(=O)[O-]	REAL300004611853	0	54	0.0	-76.59	400.83	9.17	-67.42
CC(C)(C)[NH+]1CCN(C(=O)CCC2=CC=C(C(=O)[O-])C=C2)CC1	REAL300004611854	0	49	0.0	-76.49	364.60	10.04	-66.45
CC(C)(C)[NH+]1CCN(C(=O)C=CC2=CC=C(C(=O)[O-])C=C2)CC1	REAL300004611855	0	47	0.0	-77.17	351.95	9.71	-67.46
CC(C)(C)[NH+]1CCN(C(=O)CNS(=O)(=O)C2=CC=C(C(=O)[O-])C=C2)CC1	REAL300004611856	0	51	0.0	-75.65	397.28	4.89	-70.76
CC(C)(C)[NH+]1CCN(C(=O)C2=CC(C(=O)[O-])=CC([N+](=O)[O-])=C2)CC1	REAL300004611857	0	45	0.0	-58.14	346.05	8.83	-49.31
CC(C)(C)[NH+]1CCN(C(=O)C2=CC(C(=O)[O-])=CC([N+](=O)[O-])=C2)CC1	REAL300004611858	0	45	0.0	-58.14	346.05	8.83	-49.31
CC1=C(C(=O)[O-])C=NN1C1=CC=C(C(=O)N2CC[NH+](C(C)(C)C)CC2)C=C1	REAL300004611859	0	53	0.0	-78.78	391.25	9.69	-69.09
CC(C)(C)[NH+]1CCN(C(=O)C2=CC(C(=O)[O-])=NN2C2=CC=CC=C2)CC1	REAL300004611860	0	50	0.0	-69.70	373.34	9.29	-60.41
CC(C)(C)[NH+]1CCN(C(=O)CCC2=CC=CC=C2C(=O)[O-])CC1	REAL300004611861	0	49	0.0	-64.26	356.02	9.79	-54.47
CC1=CC(C(=O)N2CC[NH+](C(C)(C)C)CC2)=CC(C)=C1OCC(=O)[O-]	REAL300004611862	0	53	0.0	-73.66	393.85	10.02	-63.64
CC(C)(C)[NH+]1CCN(C(=O)CC2=CC=CC(C(=O)[O-])=C2)CC1	REAL300004611863	0	46	0.0	-80.94	343.23	9.23	-71.71
CC(C)(C)[NH+]1CCN(C(=O)C2=CC=C(C(=O)[O-])C=C2F)CC1	REAL300004611864	0	43	0.0	-70.49	324.65	8.25	-62.24
CC(C)(C)[NH+]1CCN(C(=O)CC2=CC=C(C(=O)[O-])C=C2)CC1	REAL300004611865	0	46	0.0	-85.66	343.22	9.24	-76.42
CC1=NC(C(=O)N2CC[NH+](C(C)(C)C)CC2)=CC=C1C(=O)[O-]	REAL300004611866	0	45	0.0	-60.40	329.47	7.73	-52.67
CC(C)(C)[NH+]1CCN(C(=O)C2=CC(Br)=CC(C(=O)[O-])=C2)CC1	REAL300004611867	0	43	0.0	-57.83	340.02	8.80	-49.03
CC(C)(C)[NH+]1CCN(C(=O)C2=CC=CC(CC(=O)[O-])=C2)CC1	REAL300004611868	0	46	0.0	-77.33	338.83	8.90	-68.43
CC(C)(C)[NH+]1CCN(C(=O)C2=CC=CC=C2C2=CC=CC=C2C(=O)[O-])CC1	REAL300004611869	0	53	0.0	-76.15	382.71	12.20	-63.95
CC1=COC(CC(=O)[O-])=C1C(=O)N1CC[NH+](C(C)(C)C)CC1	REAL300004611870	0	46	0.0	-45.26	339.14	7.75	-37.51
CC(C)(C)[NH+]1CCN(C(=O)CC2CCC(C(=O)[O-])CC2)CC1	REAL300004611871	0	52	0.0	-79.11	362.03	9.47	-69.64
CC(C)(C)[NH+]1CCN(C(=O)C23CCC(C(=O)[O-])(CC2)C3)CC1	REAL300004611872	0	50	0.0	-82.99	345.00	8.62	-74.37
CC(C)(C)[NH+]1CCN(C(=O)C23CCC(C(=O)[O-])(CC2)CC3)CC1	REAL300004611873	0	53	0.0	-75.02	353.09	8.83	-66.19
CC(C)(C)[NH+]1CCN(C(=O)C2=CC=NC3=C(C(=O)[O-])C=NN32)CC1	REAL300004611874	0	45	0.0	-84.84	346.59	7.19	-77.65
CC(C)(C)[NH+]1CCN(C(=O)C2=C(CC(=O)[O-])C3=CC=CC=C3N2)CC1	REAL300004611875	0	50	0.0	-70.48	372.53	8.77	-61.71
CC(C)(C)[NH+]1CCN(C(=O)CC2CCCC3=CC=C(C(=O)[O-])C=C32)CC1	REAL300004611876	0	56	0.0	-66.92	397.45	11.44	-55.48
CC(C)(C)[NH+]1CCN(C(=O)C2=CC=C(C=CC(=O)[O-])O2)CC1	REAL300004611877	1	44	0.0	-61.02	335.22	8.15	-52.87
CC(C)(C)[NH+]1CCN(C(=O)C2(C(=O)[O-])CC3(CCC3)C2)CC1	REAL300004611878	0	50	0.0	-48.24	343.76	8.79	-39.45
CC(C)(C)[NH+]1CCN(C(=O)C2=CC=C(OCC(=O)[O-])C=C2)CC1	REAL300004611879	0	47	0.0	-72.12	347.31	8.42	-63.70
CC(C)(C)[NH+]1CCN(C(=O)C2CC(C(=O)[O-])=NN2C2=CC=CC=C2)CC1	REAL300004611880	0	52	0.0	-83.09	385.97	9.05	-74.04
CC(C)(C)[NH+]1CCN(C(=O)C2=CC=C(CC(=O)[O-])C=C2)CC1	REAL300004611881	0	46	0.0	-70.80	338.49	8.90	-61.90
CC(C)(C)[NH+]1CCN(C(=O)C2=CC=C(C=CC(=O)[O-])C=C2)CC1	REAL300004611882	0	47	0.0	-73.54	350.01	9.48	-64.06
CC(C)(C)[NH+]1CCN(C(=O)C=CC2=CC(C(=O)[O-])=CO2)CC1	REAL300004611883	0	44	0.0	-73.38	336.52	7.96	-65.42
CC(C)(C)[NH+]1CCN(C(=O)C2=CC=CC=C2CCC(=O)[O-])CC1	REAL300004611884	0	49	0.0	-71.10	357.40	9.64	-61.46
CC(C)(C)[NH+]1CCN(C(=O)COCC2=C(C(=O)[O-])N=CO2)CC1	REAL300004611885	0	46	0.0	-80.73	351.32	4.31	-76.42
CC(C)(C)[NH+]1CCN(C(=O)C=CC2=CC=C(C(=O)[O-])O2)CC1	REAL300004611886	0	44	0.0	-65.96	338.08	8.31	-57.65
CC1=CC=C(C(=O)N2CC[NH+](C(C)(C)C)CC2)C=C1C(=O)[O-]	REAL300004611887	0	46	0.0	-78.24	334.69	8.73	-69.51
CC1=NC=C(C(=O)[O-])C=C1C(=O)N1CC[NH+](C(C)(C)C)CC1	REAL300004611888	0	45	0.0	-60.18	331.54	6.99	-53.19
CC(C)(C)[NH+]1CCN(C(=O)CCCN2C=CC(C(=O)[O-])=N2)CC1	REAL300004611889	0	49	0.0	-94.25	368.24	8.10	-86.15
CC(C)(C)[NH+]1CCN(C(=O)[C@H]2CC[C@@H](CCC(=O)[O-])O2)CC1	REAL300004611890	0	50	0.0	-83.18	358.73	8.31	-74.87
CC(C)(C)[NH+]1CCN(C(=O)CC[C@@H]2C[C@H](C(=O)[O-])CO2)CC1	REAL300004611891	0	50	0.0	-73.47	361.15	7.37	-66.10
CC(C)(C)[NH+]1CCN(C(=O)[C@@H]2C3C=CC(CC3)[C@@H]2C(=O)[O-])CC1	REAL300004611892	0	51	0.0	-61.41	348.60	9.64	-51.77
CC(C)(C)N1CCN(C(=O)C[N@@H+]2CCCC(C(=O)[O-])C2)CC1	REAL300004611893	1	51	0.0	-45.95	358.91	6.67	-39.28
CC(C)(C)N1CCN(C(=O)C[N@H+]2CCCC(C(=O)[O-])C2)CC1	REAL300004611893	1	51	0.0	-42.82	351.40	6.21	-36.61
CC(C)(C)[NH+]1CCN(C(=O)C2(C(=O)[O-])CC2C2=CC=CC=C2)CC1	REAL300004611894	0	50	0.0	-57.95	360.23	9.97	-47.98
CC(C)(C)[NH+]1CCN(C(=O)C2=C(CC(=O)[O-])C3=CC=CC=C3N2)CC1	REAL300004611895	0	50	0.0	-70.48	372.53	8.77	-61.71
CC(C)(C)[NH+]1CCN(C(=O)CN2C=C(C(=O)[O-])C3=CC=CC=C32)CC1	REAL300004611896	0	50	0.0	-95.07	376.58	10.63	-84.44
CC1=CC=C(C(=O)[O-])C=C1C(=O)N1CC[NH+](C(C)(C)C)CC1	REAL300004611897	0	46	0.0	-62.23	338.27	8.81	-53.42
CC1=C(C(=O)[O-])C=NC=C1C(=O)N1CC[NH+](C(C)(C)C)CC1	REAL300004611898	0	45	0.0	-68.44	326.64	6.84	-61.60
CC1=CC(C(=O)[O-])=CC=C1C(=O)N1CC[NH+](C(C)(C)C)CC1	REAL300004611899	0	46	0.0	-70.79	336.29	8.82	-61.97
CC(C)(C)[NH+]1CCN(C(=O)C2=CC=C(C(=O)[O-])C=C2Cl)CC1	REAL300004611900	0	43	0.0	-68.74	334.80	8.71	-60.03
CC(C)(C)[NH+]1CCN(C(=O)C2CC3(CC(C(=O)[O-])C3)C2)CC1	REAL300004611901	0	50	0.0	-75.64	358.34	9.33	-66.31
COC1=CC(C(=O)[O-])=NC(C(=O)N2CC[NH+](C(C)(C)C)CC2)=C1	REAL300004611902	0	46	0.0	-49.61	343.42	6.58	-43.03
CC(C)(C)[NH+]1CCN(C(=O)C2=CC=C(CCC(=O)[O-])C=C2)CC1	REAL300004611903	0	49	0.0	-72.02	359.88	9.71	-62.31
CC(C)(C)[NH+]1CCN(C(=O)C2CC3(C2)C(C(=O)[O-])C3(F)F)CC1	REAL300004611904	0	47	0.0	-64.28	350.81	8.95	-55.33
CC1=C(C(=O)N2CC[NH+](C(C)(C)C)CC2)C=C(C(=O)[O-])S1	REAL300004611905	0	43	0.0	-60.76	329.47	8.03	-52.73
CC(C)(C)[NH+]1CCN(C(=O)C2=CC3=C(SC(C(=O)[O-])=C3)S2)CC1	REAL300004611906	1	43	0.0	-74.13	346.32	8.74	-65.39
COC1=CC(C(=O)[O-])=C(Cl)C(C(=O)N2CC[NH+](C(C)(C)C)CC2)=C1	REAL300004611907	0	47	0.0	-71.56	358.19	7.82	-63.74
CC1=C(C(=O)[O-])C=CC(F)=C1C(=O)N1CC[NH+](C(C)(C)C)CC1	REAL300004611908	0	46	0.0	-62.19	346.71	8.91	-53.28
CC(C)(C)[NH+]1CCN(C(=O)C2=CC3=C(C(=O)[O-])C=CC=C3S2)CC1	REAL300004611909	1	46	0.0	-78.78	351.64	9.44	-69.34
CC(C)(C)[NH+]1CCN(C(=O)CCC2=CC=CN=C2C(=O)[O-])CC1	REAL300004611910	0	48	0.0	-69.42	352.19	8.03	-61.39
CC(C)(C)[NH+]1CCN(C(=O)/C=C/C2=CC=C(C(=O)[O-])C=C2)CC1	REAL300004611911	0	47	0.0	-77.21	351.93	9.70	-67.51
CC(C)(C)[NH+]1CCN(C(=O)C2(C(=O)[O-])CC3(CCC3)C2)CC1	REAL300004611912	0	50	0.0	-48.24	343.76	8.79	-39.45
CC(C)(C)[NH+]1CCN(C(=O)C2=CC3=C(N2)C(C(=O)[O-])=CS3)CC1	REAL300004611913	0	44	0.0	-60.40	340.44	7.73	-52.67
CC(C)(C)[NH+]1CCN(C(=O)C2=CC3=C(C=C(C(=O)[O-])S3)N2)CC1	REAL300004611914	0	44	0.0	-74.21	340.64	7.85	-66.36
CC(C)(C)[NH+]1CCN(C(=O)C2=CC3=C(N2)C(C(=O)[O-])=CO3)CC1	REAL300004611915	0	44	0.0	-62.50	331.77	6.86	-55.64
CC1=C(C(=O)[O-])C=CC=C1C(=O)N1CC[NH+](C(C)(C)C)CC1	REAL300004611916	0	46	0.0	-73.95	331.62	8.71	-65.24
CC(C)(C)[NH+]1CCN(C(=O)C=CC2=CC=C(C(=O)[O-])N=C2)CC1	REAL300004611917	0	46	0.0	-77.78	347.77	7.93	-69.85
CC(C)(C)[NH+]1CCN(C(=O)[C@@H]2[C@H]3CC[C@H](O3)[C@@H]2C(=O)[O-])CC1	REAL300004611918	0	48	0.0	-64.23	337.66	6.79	-57.44
CC(C)(C)[NH+]1CCN(C(=O)C2=CC=CC3=C(C(=O)[O-])C=CC=C23)CC1	REAL300004611919	0	49	0.0	-75.92	357.22	10.23	-65.69
CC1=CC(C(=O)[O-])=CC=C1CC(=O)N1CC[NH+](C(C)(C)C)CC1	REAL300004611920	0	49	0.0	-87.62	359.93	9.70	-77.92
CC(C)(C)[NH+]1CCN(C(=O)CC2=CC(C(=O)[O-])=CS2)CC1	REAL300004611921	0	43	0.0	-82.50	334.74	8.36	-74.14
CC(C)(C)[NH+]1CCN(C(=O)CC2=CC=C(C(=O)[O-])C(F)=C2)CC1	REAL300004611922	0	46	0.0	-88.74	347.78	9.25	-79.49
CC(C)(C)[NH+]1CCN(C(=O)C2=C3CCCCC3=C(C(=O)[O-])S2)CC1	REAL300004611923	1	50	0.0	-65.70	367.49	9.70	-56.00
CC(C)(C)[NH+]1CCN(C(=O)C23CCC(C(=O)[O-])(CC2)CC3)CC1	REAL300004611924	0	53	0.0	-75.02	353.09	8.83	-66.19
O=C([O-])C1CCC[N@H+](CC(=O)N(CCC2=CC=CC=C2)CC2=CC=CN=C2)C1	REAL300004611989	0	55	0.0	-50.94	419.89	12.23	-38.71
O=C([O-])C1CCC[N@@H+](CC(=O)N(CCC2=CC=CC=C2)CC2=CC=CN=C2)C1	REAL300004611989	1	55	0.0	-51.01	424.62	12.13	-38.88
COC1=CC=C(CN(C)C(=O)C[N@@H+]2CCCC(C(=O)[O-])C2)C=C1O	REAL300004612099	0	48	0.0	-50.67	367.88	6.61	-44.06
COC1=CC=C(CN(C)C(=O)C[N@H+]2CCCC(C(=O)[O-])C2)C=C1O	REAL300004612099	1	48	0.0	-48.28	366.45	6.15	-42.13
CC1=CC=CC=C1CN(CC1=CC=CN=C1)C(=O)C[N@@H+]1CCCC(C(=O)[O-])C1	REAL300004612211	0	55	0.0	-49.70	416.34	11.75	-37.95
CC1=CC=CC=C1CN(CC1=CC=CN=C1)C(=O)C[N@H+]1CCCC(C(=O)[O-])C1	REAL300004612211	1	55	0.0	-47.76	418.42	12.87	-34.89
CC(C)(C)OC1=CC=C(CNC(=O)C[N@@H+]2CCCC(C(=O)[O-])C2)C=C1	REAL300004612322	0	53	0.0	-48.33	391.48	8.56	-39.77
CC(C)(C)OC1=CC=C(CNC(=O)C[N@H+]2CCCC(C(=O)[O-])C2)C=C1	REAL300004612322	1	53	0.0	-46.68	388.99	8.11	-38.57
COCC[NH+]1CCC(NC(=O)C2=CC=C(C(=O)[O-])C=C2)CC1	REAL300004612374	0	44	0.0	-74.68	346.38	6.56	-68.12
COCC[NH+]1CCC(NC(=O)C2=CC=CC(OCC(=O)[O-])=C2)CC1	REAL300004612375	0	48	0.0	-79.45	377.46	6.83	-72.62
COCC[NH+]1CCC(NC(=O)C2=CC=CC(C(=O)[O-])=C2)CC1	REAL300004612376	0	44	0.0	-82.60	346.39	6.57	-76.03
COCC[NH+]1CCC(NC(=O)C2=CC=C(C(=O)[O-])S2)CC1	REAL300004612377	0	41	0.0	-68.41	340.68	5.73	-62.68
COCC[NH+]1CCC(NC(=O)C2=CC=CC(C(=O)[O-])=N2)CC1	REAL300004612378	0	43	0.0	-64.40	344.51	4.83	-59.57
COCC[NH+]1CCC(NC(=O)C2=CC=CC=C2SC(C)C(=O)[O-])CC1	REAL300004612379	0	51	0.0	-78.02	401.10	8.43	-69.59
CCOC1=CC(C(=O)NC2CC[NH+](CCOC)CC2)=CC=C1OCC(=O)[O-]	REAL300004612380	0	55	0.0	-79.57	428.45	7.53	-72.04
COCC[NH+]1CCC(NC(=O)CCC2=CC=C(C(=O)[O-])C=C2)CC1	REAL300004612381	0	50	0.0	-78.17	392.45	8.04	-70.13
COCC[NH+]1CCC(NC(=O)C2=CC=NC(C(=O)[O-])=C2)CC1	REAL300004612382	0	43	0.0	-85.12	342.47	4.80	-80.32
COCC[NH+]1CCC(NC(=O)C=CC2=CC=C(C(=O)[O-])C=C2)CC1	REAL300004612383	0	48	0.0	-77.99	380.90	7.74	-70.25
COCC[NH+]1CCC(NC(=O)CNS(=O)(=O)C2=CC=C(C(=O)[O-])C=C2)CC1	REAL300004612384	0	52	0.0	-76.46	425.12	2.93	-73.53
COCC[NH+]1CCC(NC(=O)C2=CC(C(=O)[O-])=CC([N+](=O)[O-])=C2)CC1	REAL300004612385	0	46	0.0	-74.16	374.54	7.23	-66.93
COCC[NH+]1CCC(NC(=O)C2=CC(C(=O)[O-])=CC([N+](=O)[O-])=C2)CC1	REAL300004612386	0	46	0.0	-74.16	374.54	7.23	-66.93
COCC[NH+]1CCC(NC(=O)C2=CC=C(N3N=CC(C(=O)[O-])=C3C)C=C2)CC1	REAL300004612387	0	54	0.0	-79.57	421.37	8.13	-71.44
COCC[NH+]1CCC(NC(=O)C2=CC(C(=O)[O-])=NN2C2=CC=CC=C2)CC1	REAL300004612388	0	51	0.0	-87.26	403.50	8.20	-79.06
COCC[NH+]1CCC(NC(=O)CCC2=CC=CC=C2C(=O)[O-])CC1	REAL300004612389	0	50	0.0	-69.46	383.96	7.78	-61.68
COCC[NH+]1CCC(NC(=O)C2=CC(C)=C(OCC(=O)[O-])C(C)=C2)CC1	REAL300004612390	0	54	0.0	-76.31	421.48	8.40	-67.91
COCC[NH+]1CCC(NC(=O)CC2=CC=CC(C(=O)[O-])=C2)CC1	REAL300004612391	0	47	0.0	-81.33	371.05	7.22	-74.11
COCC[NH+]1CCC(NC(=O)C2CCCC(C(=O)[O-])C2)CC1	REAL300004612392	0	50	0.0	-80.04	365.98	6.63	-73.41
COCC[NH+]1CCC(NC(=O)C2=CC=C(C(=O)[O-])N=C2)CC1	REAL300004612393	0	43	0.0	-74.99	342.27	4.77	-70.22
COCC[NH+]1CCC(NC(=O)C2=CC=C(C(=O)[O-])C=N2)CC1	REAL300004612394	0	43	0.0	-65.78	343.80	4.83	-60.95
COCC[NH+]1CCC(NC(=O)CC(C)(C)CC(=O)[O-])CC1	REAL300004612395	0	49	0.0	-71.44	355.56	5.99	-65.45
COCC[NH+]1CCC(NC(=O)C2=CC=C(C(=O)[O-])C=C2F)CC1	REAL300004612396	0	44	0.0	-74.47	350.91	6.63	-67.84
COCC[NH+]1CCC(NC(=O)C2=CN=C(C(=O)[O-])C=N2)CC1	REAL300004612397	0	42	0.0	-68.15	339.38	2.96	-65.19
COCC[NH+]1CCC(NC(=O)[C@H]2CC[C@H](C(=O)[O-])CC2)CC1	REAL300004612398	0	50	0.0	-72.97	371.22	6.76	-66.21
COCC[NH+]1CCC(NC(=O)C2CCC(C(=O)[O-])CC2)CC1	REAL300004612399	0	50	0.0	-73.76	372.51	6.80	-66.96
COCC[NH+]1CCC(NC(=O)CC2=CC=C(C(=O)[O-])C=C2)CC1	REAL300004612400	0	47	0.0	-82.73	371.05	7.23	-75.50
COCC[NH+]1CCC(NC(=O)CN2C=C(C(=O)[O-])N=N2)CC1	REAL300004612401	0	43	0.0	-84.19	348.21	3.22	-80.97
COCC[NH+]1CCC(NC(=O)C2=CC=C(C(=O)[O-])C(C)=N2)CC1	REAL300004612402	0	46	0.0	-65.81	360.12	5.34	-60.47
COCC[NH+]1CCC(NC(=O)C2=CC(Br)=CC(C(=O)[O-])=C2)CC1	REAL300004612403	0	44	0.0	-75.99	367.67	7.17	-68.82
COCC[NH+]1CCC(NC(=O)C2=CC=C(C(=O)[O-])C=C2)CC1	REAL300004612404	0	44	0.0	-74.68	346.38	6.56	-68.12
COCC[NH+]1CCC(NC(=O)C2=CC=CC(CC(=O)[O-])=C2)CC1	REAL300004612405	0	47	0.0	-76.07	368.57	7.32	-68.75
COCC[NH+]1CCC(NC(=O)C2=CC=CC=C2C2=CC=CC=C2C(=O)[O-])CC1	REAL300004612406	0	54	0.0	-68.94	412.45	9.92	-59.02
COCC[NH+]1CCC(NC(=O)C2=C(CC(=O)[O-])OC=C2)CC1	REAL300004612407	0	44	0.0	-74.14	348.84	5.47	-68.67
COCC[NH+]1CCC(NC(=O)C2=C(CC(=O)[O-])OC=C2C)CC1	REAL300004612408	0	47	0.0	-73.92	375.67	6.10	-67.82
COCC[NH+]1CCC(NC(=O)C2=CC(C(=O)[O-])=CC=N2)CC1	REAL300004612409	0	43	0.0	-71.57	343.99	4.84	-66.73
COCC[NH+]1CCC(NC(=O)CC2CCC(C(=O)[O-])CC2)CC1	REAL300004612410	0	53	0.0	-77.52	391.19	7.48	-70.04
COCC[NH+]1CCC(NC(=O)C23CCC(C(=O)[O-])(CC2)C3)CC1	REAL300004612411	0	51	0.0	-80.73	380.36	6.95	-73.78
COCC[NH+]1CCC(NC(=O)C23CCC(C(=O)[O-])(CC2)CC3)CC1	REAL300004612412	0	54	0.0	-76.03	389.96	7.47	-68.56
COCC[NH+]1CCC(NC(=O)CC(C)(C)CC(=O)[O-])CC1	REAL300004612413	0	49	0.0	-71.44	355.56	5.99	-65.45
COCC[NH+]1CCC(NC(=O)C2=CC=NC3=C(C(=O)[O-])C=NN32)CC1	REAL300004612414	0	46	0.0	-77.70	368.25	5.86	-71.84
COCC[NH+]1CCC(NC(=O)C2=C(CC(=O)[O-])C3=CC=CC=C3N2)CC1	REAL300004612415	0	51	0.0	-79.49	398.54	7.27	-72.22
COCC[NH+]1CCC(NC(=O)CC2CCCC3=CC=C(C(=O)[O-])C=C32)CC1	REAL300004612416	0	57	0.0	-73.57	425.28	9.45	-64.12
COCC[NH+]1CCC(NC(=O)C2=C(C)OC(C(=O)[O-])=C2)CC1	REAL300004612417	0	44	0.0	-68.55	349.53	5.71	-62.84
COCC[NH+]1CCC(NC(=O)C2=CC(C)=C(C(=O)[O-])O2)CC1	REAL300004612418	0	44	0.0	-64.97	350.74	5.54	-59.43
COCC[NH+]1CCC(NC(=O)CN2C=C(C(=O)[O-])C=N2)CC1	REAL300004612419	0	44	0.0	-80.55	353.14	4.71	-75.84
COCC[NH+]1CCC(NC(=O)C2=CC=C(C=CC(=O)[O-])O2)CC1	REAL300004612420	0	45	0.0	-67.97	365.94	6.15	-61.82
COCC[NH+]1CCC(NC(=O)C2(C(=O)[O-])CC3(CCC3)C2)CC1	REAL300004612421	0	51	0.0	-57.16	377.34	7.21	-49.95
COCC[NH+]1CCC(NC(=O)C2=CC=C(OCC(=O)[O-])C=C2)CC1	REAL300004612422	0	48	0.0	-74.08	377.38	6.86	-67.22
COCC[NH+]1CCC(NC(=O)C2CC(C(=O)[O-])=NN2C2=CC=CC=C2)CC1	REAL300004612423	0	53	0.0	-82.01	414.51	7.11	-74.90
COCC[NH+]1CCC(NC(=O)CCSCC(=O)[O-])CC1	REAL300004612424	0	44	0.0	-70.66	356.23	5.74	-64.92
COCC[NH+]1CCC(NC(=O)C2=CC=C(C(=O)[O-])C=N2)CC1	REAL300004612425	0	43	0.0	-65.78	343.80	4.83	-60.95
COCC[NH+]1CCC(NC(=O)C2=CC(C(=O)[O-])=NN2C)CC1	REAL300004612426	0	44	0.0	-74.17	348.29	4.18	-69.99
COCC[NH+]1CCC(NC(=O)[C@H]2C[C@@H](C)[C@H](C(=O)[O-])O2)CC1	REAL300004612427	0	48	0.0	-78.90	368.73	6.07	-72.83
COCC[NH+]1CCC(NC(=O)C(C)(C)CCC(=O)[O-])CC1	REAL300004612428	0	49	0.0	-76.75	364.36	6.11	-70.64
COCC[NH+]1CCC(NC(=O)C2=CC=C(CC(=O)[O-])C=C2)CC1	REAL300004612429	0	47	0.0	-71.62	368.56	7.33	-64.29
COCC[NH+]1CCC(NC(=O)C2=CC=C(C=CC(=O)[O-])C=C2)CC1	REAL300004612430	0	48	0.0	-76.01	378.46	7.86	-68.15
COCC[NH+]1CCC(NC(=O)C=CC2=CC(C(=O)[O-])=CO2)CC1	REAL300004612431	0	45	0.0	-74.05	365.46	6.01	-68.04
COCC[NH+]1CCC(NC(=O)C2=CC=CC=C2CCC(=O)[O-])CC1	REAL300004612432	0	50	0.0	-75.88	381.57	8.10	-67.78
COCC[NH+]1CCC(NC(=O)COCC2=C(C(=O)[O-])N=CO2)CC1	REAL300004612433	0	47	0.0	-82.31	379.15	2.30	-80.01
COCC[NH+]1CCC(NC(=O)C=CC2=CC=C(C(=O)[O-])O2)CC1	REAL300004612434	0	45	0.0	-71.28	366.99	6.36	-64.92
COCC[NH+]1CCC(NC(=O)C2=CC=C(C)C(C(=O)[O-])=C2)CC1	REAL300004612435	0	47	0.0	-81.80	362.38	7.11	-74.69
COCC[NH+]1CCC(NC(=O)C2=CN=CC(C(=O)[O-])=C2)CC1	REAL300004612436	0	43	0.0	-75.25	341.54	4.76	-70.49
COCC[NH+]1CCC(NC(=O)C2=CC(C(=O)[O-])=CN=C2C)CC1	REAL300004612437	0	46	0.0	-63.43	357.89	5.42	-58.01
COCC[NH+]1CCC(NC(=O)CN2C=CC(C(=O)[O-])=N2)CC1	REAL300004612438	0	44	0.0	-90.23	352.46	4.72	-85.51
COCC[NH+]1CCC(NC(=O)CCCN2C=CC(C(=O)[O-])=N2)CC1	REAL300004612439	0	50	0.0	-90.22	396.07	6.09	-84.13
COCC[NH+]1CCC(NC(=O)[C@H]2CC[C@@H](CCC(=O)[O-])O2)CC1	REAL300004612440	0	51	0.0	-79.47	390.21	6.51	-72.96
COCC[NH+]1CCC(NC(=O)CC[C@@H]2C[C@H](C(=O)[O-])CO2)CC1	REAL300004612441	0	51	0.0	-72.89	389.20	5.35	-67.54
COCC[NH+]1CCC(NC(=O)C2=C(C)C=C(C(=O)[O-])O2)CC1	REAL300004612442	0	44	0.0	-65.01	350.64	5.64	-59.37
COCC[NH+]1CCC(NC(=O)[C@@H]2C3C=CC(CC3)[C@@H]2C(=O)[O-])CC1	REAL300004612443	0	52	0.0	-59.35	378.03	7.47	-51.88
COCC[NH+]1CCC(NC(=O)[C@H]2CCCC[C@H]2C(=O)[O-])CC1	REAL300004612444	0	50	0.0	-71.41	359.58	7.25	-64.16
COCC[NH+]1CCC(NC(=O)CN2CCCC(C(=O)[O-])C2)CC1	REAL300004612445	1	52	0.0	-73.64	380.54	4.24	-69.40
COCC[NH+]1CCC(NC(=O)C2(C(=O)[O-])CC2C2=CC=CC=C2)CC1	REAL300004612446	0	51	0.0	-57.91	386.34	8.61	-49.30
COCC[NH+]1CCC(NC(=O)C2=C(CC(=O)[O-])C3=CC=CC=C3N2)CC1	REAL300004612447	0	51	0.0	-79.49	398.54	7.27	-72.22
COCC[NH+]1CCC(NC(=O)CN2C=C(C(=O)[O-])C3=CC=CC=C32)CC1	REAL300004612448	0	51	0.0	-91.53	404.41	8.68	-82.85
COCC[NH+]1CCC(NC(=O)C2CC3(CC3C(=O)[O-])C2)CC1	REAL300004612449	0	48	0.0	-75.90	364.33	7.70	-68.20
COCC[NH+]1CCC(NC(=O)[C@H]2C[C@]2(C(=O)[O-])C(C)C)CC1	REAL300004612450	0	50	0.0	-71.43	379.63	7.59	-63.84
COCC[NH+]1CCC(NC(=O)C2=CC(C(=O)[O-])=CC=C2C)CC1	REAL300004612451	0	47	0.0	-65.21	362.46	7.23	-57.98
COCC[NH+]1CCC(NC(=O)C2=C(C(=O)[O-])SC=C2)CC1	REAL300004612452	0	41	0.0	-77.88	333.24	6.50	-71.38
COCC[NH+]1CCC(NC(=O)C2=CN=CC(C(=O)[O-])=C2C)CC1	REAL300004612453	0	46	0.0	-73.36	352.05	5.32	-68.04
COCC[NH+]1CCC(NC(=O)C2=CC=C(C(=O)[O-])C=C2C)CC1	REAL300004612454	0	47	0.0	-75.00	362.44	7.22	-67.78
COCC[NH+]1CCC(NC(=O)C2=CC=C(C(=O)[O-])C=C2Cl)CC1	REAL300004612455	0	44	0.0	-73.12	358.87	7.07	-66.05
COCC[NH+]1CCC(NC(=O)C2CC3(CC(C(=O)[O-])C3)C2)CC1	REAL300004612456	0	51	0.0	-75.29	387.35	7.41	-67.88
COCC[NH+]1CCC(NC(=O)C2=CC(OC)=CC(C(=O)[O-])=N2)CC1	REAL300004612457	0	47	0.0	-62.42	374.24	4.14	-58.28
COCC[NH+]1CCC(NC(=O)C2=CC=C(C(=O)[O-])N2C)CC1	REAL300004612458	0	45	0.0	-74.50	349.28	5.77	-68.73
COCC[NH+]1CCC(NC(=O)C2=CC=C(CCC(=O)[O-])C=C2)CC1	REAL300004612459	0	50	0.0	-73.30	389.96	8.14	-65.16
COCC[NH+]1CCC(NC(=O)C2=C(C(=O)[O-])C(C)=NN2)CC1	REAL300004612460	0	44	0.0	-74.98	341.92	4.38	-70.60
COCC[NH+]1CCC(NC(=O)C2CC3(C2)C(C(=O)[O-])C3(F)F)CC1	REAL300004612461	0	48	0.0	-72.52	380.46	7.05	-65.47
COCC[NH+]1CCC(NC(=O)C2=CSC(C(=O)[O-])=N2)CC1	REAL300004612462	0	40	0.0	-61.67	336.06	3.71	-57.96
COCC[NH+]1CCC(NC(=O)C2=C(C)SC(C(=O)[O-])=C2)CC1	REAL300004612463	0	44	0.0	-65.71	356.82	6.42	-59.29
COCC[NH+]1CCC(NC(=O)C2=CC3=C(SC(C(=O)[O-])=C3)S2)CC1	REAL300004612464	0	44	0.0	-75.09	376.20	7.14	-67.95
COCC[NH+]1CCC(NC(=O)C2=CC(OC)=CC(C(=O)[O-])=C2Cl)CC1	REAL300004612465	0	48	0.0	-75.97	384.10	6.25	-69.72
COCC[NH+]1CCC(NC(=O)C2=C(F)C=CC(C(=O)[O-])=C2C)CC1	REAL300004612466	0	47	0.0	-66.22	370.37	6.84	-59.38
COCC[NH+]1CCC(NC(=O)C2=CC3=C(C(=O)[O-])C=CC=C3S2)CC1	REAL300004612467	0	47	0.0	-81.19	381.55	7.84	-73.35
COCC[NH+]1CCC(NC(=O)CCC2=CC=CN=C2C(=O)[O-])CC1	REAL300004612468	0	49	0.0	-72.50	379.21	6.01	-66.49
COCC[NH+]1CCC(NC(=O)C23CC(C(=O)[O-])(C2)CO3)CC1	REAL300004612469	0	46	0.0	-67.94	356.20	4.14	-63.80
COCC[NH+]1CCC(NC(=O)/C=C/C2=CC=C(C(=O)[O-])C=C2)CC1	REAL300004612470	0	48	0.0	-77.73	380.91	7.74	-69.99
COCC[NH+]1CCC(NC(=O)C2(C(=O)[O-])CC3(CCC3)C2)CC1	REAL300004612471	0	51	0.0	-57.16	377.34	7.21	-49.95
COCC[NH+]1CCC(NC(=O)C2=C(C(=O)[O-])C=NN2C)CC1	REAL300004612472	0	44	0.0	-70.90	352.62	4.02	-66.88
COCC[NH+]1CCC(NC(=O)C2=CC3=C(N2)C(C(=O)[O-])=CS3)CC1	REAL300004612473	0	45	0.0	-66.93	371.57	5.57	-61.36
COCC[NH+]1CCC(NC(=O)C2=CC3=C(C=C(C(=O)[O-])S3)N2)CC1	REAL300004612474	0	45	0.0	-76.11	371.75	5.72	-70.39
COCC[NH+]1CCC(NC(=O)C2=CC3=C(N2)C(C(=O)[O-])=CO3)CC1	REAL300004612475	0	45	0.0	-68.35	362.91	4.71	-63.64
COCC[NH+]1CCC(NC(=O)C2=CC=CC(C(=O)[O-])=C2C)CC1	REAL300004612476	0	47	0.0	-79.66	356.55	7.11	-72.55
COCC[NH+]1CCC(NC(=O)C=CC2=CC=C(C(=O)[O-])N=C2)CC1	REAL300004612477	0	47	0.0	-79.61	376.69	5.98	-73.63
COCC[NH+]1CCC(NC(=O)C2=CC(C(=O)[O-])=CS2)CC1	REAL300004612478	0	41	0.0	-78.15	339.60	5.58	-72.57
COCC[NH+]1CCC(NC(=O)[C@@H]2[C@H]3CC[C@H](O3)[C@@H]2C(=O)[O-])CC1	REAL300004612479	0	49	0.0	-65.30	366.60	4.68	-60.62
COCC[NH+]1CCC(NC(=O)C2=CC=CC3=C(C(=O)[O-])C=CC=C23)CC1	REAL300004612480	0	50	0.0	-80.94	382.41	8.62	-72.32
COCC[NH+]1CCC(NC(=O)[C@@]2(C(C)C)C[C@H]2C(=O)[O-])CC1	REAL300004612481	0	50	0.0	-60.97	375.25	6.51	-54.46
COCC[NH+]1CCC(NC(=O)CC2=CC=C(C(=O)[O-])C=C2C)CC1	REAL300004612482	0	50	0.0	-84.15	387.76	7.70	-76.45
COCC[NH+]1CCC(NC(=O)CC2=CC(C(=O)[O-])=CS2)CC1	REAL300004612483	0	44	0.0	-79.51	362.60	6.37	-73.14
COCC[NH+]1CCC(NC(=O)CC2=CC=C(C(=O)[O-])C(F)=C2)CC1	REAL300004612484	0	47	0.0	-85.42	375.61	7.25	-78.17
COCC[NH+]1CCC(NC(=O)C2=C3CCCCC3=C(C(=O)[O-])S2)CC1	REAL300004612485	0	51	0.0	-69.55	395.39	8.10	-61.45
COCC[NH+]1CCC(NC(=O)C23CCC(C(=O)[O-])(CC2)CC3)CC1	REAL300004612486	0	54	0.0	-76.03	389.96	7.47	-68.56
CC[NH+]1CCC(CNC(=O)C2=CC=CC(OCC(=O)[O-])=C2)CC1	REAL300004612487	0	47	0.0	-83.34	364.76	8.36	-74.98
CC[NH+]1CCC(CNC(=O)C2=CC=CC=C2SC(C)C(=O)[O-])CC1	REAL300004612488	0	50	0.0	-82.51	388.51	9.92	-72.59
CCOC1=CC(C(=O)NCC2CC[NH+](CC)CC2)=CC=C1OCC(=O)[O-]	REAL300004612489	0	54	0.0	-80.55	415.74	9.03	-71.52
CC[NH+]1CCC(CNC(=O)CCC2=CC=C(C(=O)[O-])C=C2)CC1	REAL300004612490	0	49	0.0	-79.12	379.74	9.58	-69.54
CC[NH+]1CCC(CNC(=O)C=CC2=CC=C(C(=O)[O-])C=C2)CC1	REAL300004612491	0	47	0.0	-79.12	368.20	9.27	-69.85
CC[NH+]1CCC(CNC(=O)CNS(=O)(=O)C2=CC=C(C(=O)[O-])C=C2)CC1	REAL300004612492	0	51	0.0	-76.87	412.40	4.47	-72.40
CC[NH+]1CCC(CNC(=O)C2=CC(C(=O)[O-])=CC([N+](=O)[O-])=C2)CC1	REAL300004612493	0	45	0.0	-60.67	361.38	8.73	-51.94
CC[NH+]1CCC(CNC(=O)C2=CC(C(=O)[O-])=CC([N+](=O)[O-])=C2)CC1	REAL300004612494	0	45	0.0	-60.67	361.38	8.73	-51.94
CC[NH+]1CCC(CNC(=O)C2=CC=C(N3N=CC(C(=O)[O-])=C3C)C=C2)CC1	REAL300004612495	0	53	0.0	-80.78	408.68	9.64	-71.14
CC[NH+]1CCC(CNC(=O)C2=CC(C(=O)[O-])=NN2C2=CC=CC=C2)CC1	REAL300004612496	0	50	0.0	-76.09	391.79	9.10	-66.99
CC[NH+]1CCC(CNC(=O)CCC2=CC=CC=C2C(=O)[O-])CC1	REAL300004612497	0	49	0.0	-74.24	371.20	9.31	-64.93
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CC[NH+]1CCC(CNC(=O)C2=CC=C(C(=O)[O-])C=C2F)CC1	REAL300004612500	0	43	0.0	-75.96	337.73	8.13	-67.83
CC[NH+]1CCC(CNC(=O)CC2=CC=C(C(=O)[O-])C=C2)CC1	REAL300004612501	0	46	0.0	-86.63	358.34	8.77	-77.86
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CC[NH+]1CCC(CNC(=O)C2=CC=NC3=C(C(=O)[O-])C=NN32)CC1	REAL300004612510	0	45	0.0	-75.22	355.55	7.39	-67.83
CC[NH+]1CCC(CNC(=O)C2=C(CC(=O)[O-])C3=CC=CC=C3N2)CC1	REAL300004612511	0	50	0.0	-84.65	385.82	8.79	-75.86
CC[NH+]1CCC(CNC(=O)CC2CCCC3=CC=C(C(=O)[O-])C=C32)CC1	REAL300004612512	0	56	0.0	-74.37	412.59	10.99	-63.38
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CC[NH+]1CCC(CNC(=O)C2=CC=C(OCC(=O)[O-])C=C2)CC1	REAL300004612515	0	47	0.0	-75.23	364.69	8.36	-66.87
CC[NH+]1CCC(CNC(=O)C2CC(C(=O)[O-])=NN2C2=CC=CC=C2)CC1	REAL300004612516	0	52	0.0	-85.13	401.94	8.66	-76.47
CC[NH+]1CCC(CNC(=O)C2=CC=C(CC(=O)[O-])C=C2)CC1	REAL300004612517	0	46	0.0	-73.21	355.85	8.86	-64.35
CC[NH+]1CCC(CNC(=O)C2=CC=C(C=CC(=O)[O-])C=C2)CC1	REAL300004612518	0	47	0.0	-76.63	365.76	9.38	-67.25
CC[NH+]1CCC(CNC(=O)C=CC2=CC(C(=O)[O-])=CO2)CC1	REAL300004612519	0	44	0.0	-75.86	352.76	7.52	-68.34
CC[NH+]1CCC(CNC(=O)C2=CC=CC=C2CCC(=O)[O-])CC1	REAL300004612520	0	49	0.0	-83.60	368.66	9.63	-73.97
CC[NH+]1CCC(CNC(=O)COCC2=C(C(=O)[O-])N=CO2)CC1	REAL300004612521	0	46	0.0	-86.29	366.46	3.83	-82.46
CC[NH+]1CCC(CNC(=O)C=CC2=CC=C(C(=O)[O-])O2)CC1	REAL300004612522	0	44	0.0	-70.81	354.29	7.89	-62.92
CC[NH+]1CCC(CNC(=O)C2=CC=C(C)C(C(=O)[O-])=C2)CC1	REAL300004612523	0	46	0.0	-86.14	349.66	8.62	-77.52
CC[NH+]1CCC(CNC(=O)C2=CC(C(=O)[O-])=CN=C2C)CC1	REAL300004612524	0	45	0.0	-61.26	344.66	6.91	-54.35
CC[NH+]1CCC(CNC(=O)CCCN2C=CC(C(=O)[O-])=N2)CC1	REAL300004612525	0	49	0.0	-94.94	383.36	7.63	-87.31
CC[NH+]1CCC(CNC(=O)[C@H]2CC[C@@H](CCC(=O)[O-])O2)CC1	REAL300004612526	0	50	0.0	-84.51	377.24	8.01	-76.50
CC[NH+]1CCC(CNC(=O)CC[C@@H]2C[C@H](C(=O)[O-])CO2)CC1	REAL300004612527	0	50	0.0	-75.74	376.02	6.86	-68.88
CC[NH+]1CCC(CNC(=O)[C@@H]2C3C=CC(CC3)[C@@H]2C(=O)[O-])CC1	REAL300004612528	0	51	0.0	-69.17	364.85	9.13	-60.04
CC[NH+]1CCC(CNC(=O)CN2CCCC(C(=O)[O-])C2)CC1	REAL300004612529	1	51	0.0	-72.76	372.87	6.14	-66.62
CC[NH+]1CCC(CNC(=O)C2(C(=O)[O-])CC2C2=CC=CC=C2)CC1	REAL300004612530	0	50	0.0	-53.72	373.60	9.91	-43.81
CC[NH+]1CCC(CNC(=O)C2=C(CC(=O)[O-])C3=CC=CC=C3N2)CC1	REAL300004612531	0	50	0.0	-84.65	385.82	8.79	-75.86
CC[NH+]1CCC(CNC(=O)CN2C=C(C(=O)[O-])C3=CC=CC=C32)CC1	REAL300004612532	0	50	0.0	-95.94	391.70	10.21	-85.73
CC[NH+]1CCC(CNC(=O)C2=CC(C(=O)[O-])=CC=C2C)CC1	REAL300004612533	0	46	0.0	-63.41	349.69	8.77	-54.64
CC[NH+]1CCC(CNC(=O)C2=CN=CC(C(=O)[O-])=C2C)CC1	REAL300004612534	0	45	0.0	-75.39	339.34	6.84	-68.55
CC[NH+]1CCC(CNC(=O)C2=CC=C(C(=O)[O-])C=C2C)CC1	REAL300004612535	0	46	0.0	-75.23	349.22	8.73	-66.50
CC[NH+]1CCC(CNC(=O)C2=CC=C(C(=O)[O-])C=C2Cl)CC1	REAL300004612536	0	43	0.0	-74.18	345.69	8.56	-65.62
CC[NH+]1CCC(CNC(=O)C2CC3(CC(C(=O)[O-])C3)C2)CC1	REAL300004612537	0	50	0.0	-77.70	374.63	8.94	-68.76
CC[NH+]1CCC(CNC(=O)C2=CC(OC)=CC(C(=O)[O-])=N2)CC1	REAL300004612538	0	46	0.0	-60.51	361.52	5.67	-54.84
CC[NH+]1CCC(CNC(=O)C2=CC=C(CCC(=O)[O-])C=C2)CC1	REAL300004612539	0	49	0.0	-74.85	377.25	9.67	-65.18
CC[NH+]1CCC(CNC(=O)C2CC3(C2)C(C(=O)[O-])C3(F)F)CC1	REAL300004612540	0	47	0.0	-75.03	367.76	8.59	-66.44
CC[NH+]1CCC(CNC(=O)C2=C(C)SC(C(=O)[O-])=C2)CC1	REAL300004612541	0	43	0.0	-64.49	342.93	7.91	-56.58
CC[NH+]1CCC(CNC(=O)C2=CC3=C(SC(C(=O)[O-])=C3)S2)CC1	REAL300004612542	0	43	0.0	-76.38	363.48	8.66	-67.72
CC[NH+]1CCC(CNC(=O)C2=CC(OC)=CC(C(=O)[O-])=C2Cl)CC1	REAL300004612543	0	47	0.0	-79.17	371.38	7.76	-71.41
CC[NH+]1CCC(CNC(=O)C2=C(F)C=CC(C(=O)[O-])=C2C)CC1	REAL300004612544	0	46	0.0	-67.23	361.47	8.48	-58.75
CC[NH+]1CCC(CNC(=O)C2=CC3=C(C(=O)[O-])C=CC=C3S2)CC1	REAL300004612545	0	46	0.0	-85.69	368.84	9.35	-76.34
CC[NH+]1CCC(CNC(=O)CCC2=CC=CN=C2C(=O)[O-])CC1	REAL300004612546	0	48	0.0	-76.60	367.24	7.55	-69.05
CC[NH+]1CCC(CNC(=O)/C=C/C2=CC=C(C(=O)[O-])C=C2)CC1	REAL300004612547	0	47	0.0	-79.14	368.19	9.27	-69.87
CC[NH+]1CCC(CNC(=O)C2(C(=O)[O-])CC3(CCC3)C2)CC1	REAL300004612548	0	50	0.0	-56.53	364.82	8.78	-47.75
CC[NH+]1CCC(CNC(=O)C2=CC3=C(N2)C(C(=O)[O-])=CS3)CC1	REAL300004612549	0	44	0.0	-64.91	358.85	7.09	-57.82
CC[NH+]1CCC(CNC(=O)C2=CC3=C(C=C(C(=O)[O-])S3)N2)CC1	REAL300004612550	0	44	0.0	-76.06	359.03	7.23	-68.83
CC[NH+]1CCC(CNC(=O)C2=CC3=C(N2)C(C(=O)[O-])=CO3)CC1	REAL300004612551	0	44	0.0	-66.86	350.20	6.23	-60.63
CC[NH+]1CCC(CNC(=O)C2=CC=CC(C(=O)[O-])=C2C)CC1	REAL300004612552	0	46	0.0	-83.05	343.82	8.65	-74.40
CC[NH+]1CCC(CNC(=O)C=CC2=CC=C(C(=O)[O-])N=C2)CC1	REAL300004612553	0	46	0.0	-80.22	363.97	7.50	-72.72
CC[NH+]1CCC(CNC(=O)[C@@H]2[C@H]3CC[C@H](O3)[C@@H]2C(=O)[O-])CC1	REAL300004612554	0	48	0.0	-71.65	353.80	6.45	-65.20
CC[NH+]1CCC(CNC(=O)C2=CC=CC3=C(C(=O)[O-])C=CC=C23)CC1	REAL300004612555	0	49	0.0	-81.83	369.68	10.14	-71.69
CC[NH+]1CCC(CNC(=O)CC2=CC=C(C(=O)[O-])C=C2C)CC1	REAL300004612556	0	49	0.0	-88.22	375.06	9.23	-78.99
CC[NH+]1CCC(CNC(=O)CC2=CC(C(=O)[O-])=CS2)CC1	REAL300004612557	0	43	0.0	-84.35	349.92	7.91	-76.44
CC[NH+]1CCC(CNC(=O)CC2=CC=C(C(=O)[O-])C(F)=C2)CC1	REAL300004612558	0	46	0.0	-89.45	362.90	8.79	-80.66
CC[NH+]1CCC(CNC(=O)C2=C3CCCCC3=C(C(=O)[O-])S2)CC1	REAL300004612559	0	50	0.0	-68.54	382.21	9.59	-58.95
CC[NH+]1CCC(CNC(=O)C23CCC(C(=O)[O-])(CC2)CC3)CC1	REAL300004612560	0	53	0.0	-76.78	377.22	8.99	-67.79
O=C([O-])C1CCC[N@H+](CC(=O)N2CCN(CC3=CSC=N3)CC2)C1	REAL300004612638	0	48	0.0	-45.37	364.69	5.11	-40.26
O=C([O-])C1CCC[N@@H+](CC(=O)N2CCN(CC3=CSC=N3)CC2)C1	REAL300004612638	1	48	0.0	-49.62	373.13	6.05	-43.57
CC(CC1=CC=C(O)C=C1)NC(=O)C[N@@H+]1CCCC(C(=O)[O-])C1	REAL300004612754	0	47	0.0	-50.07	366.78	6.34	-43.73
CC(CC1=CC=C(O)C=C1)NC(=O)C[N@H+]1CCCC(C(=O)[O-])C1	REAL300004612754	1	47	0.0	-49.63	361.28	6.37	-43.26
CN(CCCNC(=O)C[N@@H+]1CCCC(C(=O)[O-])C1)C1=CC=CC=C1F	REAL300004612873	0	51	0.0	-50.27	395.91	7.79	-42.48
CN(CCCNC(=O)C[N@H+]1CCCC(C(=O)[O-])C1)C1=CC=CC=C1F	REAL300004612873	1	51	0.0	-50.89	396.55	7.81	-43.08
O=C([O-])C1CCC[N@H+](CC(=O)NC2=CC=CC(N3CCCCC3)=C2)C1	REAL300004613003	0	52	0.0	-51.06	377.69	8.58	-42.48
O=C([O-])C1CCC[N@@H+](CC(=O)NC2=CC=CC(N3CCCCC3)=C2)C1	REAL300004613003	1	52	0.0	-49.79	382.88	8.59	-41.20
CC1C[N@H+](C)CCN1C(=O)C1CCCN1S(=O)(=O)C1=CC=C(C(=O)[O-])O1	REAL300004613055	1	49	0.0	-79.48	386.75	6.00	-73.48
CC1C[N@@H+](C)CCN1C(=O)C1CCCN1S(=O)(=O)C1=CC=C(C(=O)[O-])O1	REAL300004613055	1	49	0.0	-69.68	393.84	5.99	-63.69
CC1C[N@H+](C)CCN1C(=O)C1=CC=CC=C1SCC1=C(C(=O)[O-])C=CO1	REAL300004613056	1	48	0.0	-81.97	381.82	10.37	-71.60
CC1C[N@@H+](C)CCN1C(=O)C1=CC=CC=C1SCC1=C(C(=O)[O-])C=CO1	REAL300004613056	1	48	0.0	-87.85	380.68	10.34	-77.51
CC(SC1=CC=CC=C1C(=O)N1CC[N@H+](C)CC1C)C(=O)[O-]	REAL300004613057	1	44	0.0	-87.45	336.96	9.06	-78.39
CC(SC1=CC=CC=C1C(=O)N1CC[N@@H+](C)CC1C)C(=O)[O-]	REAL300004613057	1	44	0.0	-84.82	340.24	9.20	-75.62
CCOC1=CC(C(=O)N2CC[N@H+](C)CC2C)=CC=C1OCC(=O)[O-]	REAL300004613058	1	48	0.0	-81.16	370.30	8.58	-72.58
CCOC1=CC(C(=O)N2CC[N@@H+](C)CC2C)=CC=C1OCC(=O)[O-]	REAL300004613058	1	48	0.0	-81.15	370.31	8.56	-72.59
CC1C[N@H+](C)CCN1C(=O)CNS(=O)(=O)C1=CC=C(C(=O)[O-])C=C1	REAL300004613059	1	45	0.0	-80.14	364.90	4.11	-76.03
CC1C[N@@H+](C)CCN1C(=O)CNS(=O)(=O)C1=CC=C(C(=O)[O-])C=C1	REAL300004613059	1	45	0.0	-78.38	364.87	4.10	-74.28
CC1C[N@H+](C)CCN1C(=O)C1=CC(C(=O)[O-])=CC([N+](=O)[O-])=C1	REAL300004613060	1	39	0.0	-78.86	312.32	8.00	-70.86
CC1C[N@@H+](C)CCN1C(=O)C1=CC(C(=O)[O-])=CC([N+](=O)[O-])=C1	REAL300004613060	1	39	0.0	-61.19	311.79	7.99	-53.20
CC1=NN(C2=CC=C(C(=O)N3CC[N@@H+](C)CC3C)C=C2)C(C)=C1CCC(=O)[O-]	REAL300004613061	1	56	0.0	-83.78	424.13	11.01	-72.77
CC1=NN(C2=CC=C(C(=O)N3CC[N@H+](C)CC3C)C=C2)C(C)=C1CCC(=O)[O-]	REAL300004613061	1	56	0.0	-82.08	422.79	10.96	-71.12
CC1C[N@H+](C)CCN1C(=O)C1=CC(C(=O)[O-])=CC([N+](=O)[O-])=C1	REAL300004613062	1	39	0.0	-78.86	312.32	8.00	-70.86
CC1C[N@@H+](C)CCN1C(=O)C1=CC(C(=O)[O-])=CC([N+](=O)[O-])=C1	REAL300004613062	1	39	0.0	-61.19	311.79	7.99	-53.20
CC1=C(C(=O)[O-])C=NN1C1=CC=C(C(=O)N2CC[N@@H+](C)CC2C)C=C1	REAL300004613063	1	47	0.0	-84.27	359.20	8.91	-75.36
CC1=C(C(=O)[O-])C=NN1C1=CC=C(C(=O)N2CC[N@H+](C)CC2C)C=C1	REAL300004613063	1	47	0.0	-82.88	360.84	9.08	-73.80
CC1C[N@H+](C)CCN1C(=O)C1=CC=C(N2N=CC(C(=O)[O-])=C2C(F)(F)F)C=C1	REAL300004613064	1	47	0.0	-76.17	370.84	9.06	-67.11
CC1C[N@@H+](C)CCN1C(=O)C1=CC=C(N2N=CC(C(=O)[O-])=C2C(F)(F)F)C=C1	REAL300004613064	1	47	0.0	-76.41	372.47	9.23	-67.18
CC1C[N@H+](C)CCN1C(=O)C1CCN(S(=O)(=O)C2=CC=C(C(=O)[O-])O2)CC1	REAL300004613065	1	52	0.0	-95.32	410.80	6.00	-89.32
CC1C[N@@H+](C)CCN1C(=O)C1CCN(S(=O)(=O)C2=CC=C(C(=O)[O-])O2)CC1	REAL300004613065	1	52	0.0	-85.67	407.25	5.94	-79.73
CC1C[N@H+](C)CCN1C(=O)C1=CC(C(=O)[O-])=NN1C1=CC=CC=C1	REAL300004613066	1	44	0.0	-75.32	339.70	8.53	-66.79
CC1C[N@@H+](C)CCN1C(=O)C1=CC(C(=O)[O-])=NN1C1=CC=CC=C1	REAL300004613066	1	44	0.0	-74.67	342.03	8.50	-66.17
CC1=CC(C(=O)N2CC[N@@H+](C)CC2C)=CC(C)=C1OCC(=O)[O-]	REAL300004613067	1	47	0.0	-80.50	358.50	9.18	-71.32
CC1=CC(C(=O)N2CC[N@H+](C)CC2C)=CC(C)=C1OCC(=O)[O-]	REAL300004613067	1	47	0.0	-81.32	358.70	9.15	-72.17
CC1C[N@H+](C)CCN1C(=O)C1=CC(Br)=CC(C(=O)[O-])=C1	REAL300004613068	1	37	0.0	-80.27	305.46	7.94	-72.33
CC1C[N@@H+](C)CCN1C(=O)C1=CC(Br)=CC(C(=O)[O-])=C1	REAL300004613068	1	37	0.0	-82.44	304.88	7.91	-74.53
CC1C[N@H+](C)CCN1C(=O)C1=CC=CC=C1C1=CC=CC=C1C(=O)[O-]	REAL300004613069	1	47	0.0	-59.21	351.91	10.41	-48.80
CC1C[N@@H+](C)CCN1C(=O)C1=CC=CC=C1C1=CC=CC=C1C(=O)[O-]	REAL300004613069	1	47	0.0	-68.52	351.08	10.37	-58.15
CC1C[N@H+](C)CCN1C(=O)C1=CC=NC2=C(C(=O)[O-])C=NN21	REAL300004613070	1	39	0.0	-89.55	316.35	6.60	-82.95
CC1C[N@@H+](C)CCN1C(=O)C1=CC=NC2=C(C(=O)[O-])C=NN21	REAL300004613070	1	39	0.0	-94.48	315.66	6.62	-87.86
CC1C[N@H+](C)CCN1C(=O)C1=C(CC(=O)[O-])C2=CC=CC=C2N1	REAL300004613071	1	44	0.0	-78.40	337.39	8.59	-69.81
CC1C[N@@H+](C)CCN1C(=O)C1=C(CC(=O)[O-])C2=CC=CC=C2N1	REAL300004613071	1	44	0.0	-89.13	338.10	8.54	-80.59
CC1C[N@H+](C)CCN1C(=O)CC1CCCC2=CC=C(C(=O)[O-])C=C21	REAL300004613072	1	50	0.0	-71.43	365.19	10.66	-60.77
CC1C[N@@H+](C)CCN1C(=O)CC1CCCC2=CC=C(C(=O)[O-])C=C21	REAL300004613072	1	50	0.0	-70.95	366.96	10.87	-60.08
CC1C[N@H+](C)CCN1C(=O)C1CC(C(=O)[O-])=NN1C1=CC=CC=C1	REAL300004613073	1	46	0.0	-88.97	355.21	8.41	-80.56
CC1C[N@@H+](C)CCN1C(=O)C1CC(C(=O)[O-])=NN1C1=CC=CC=C1	REAL300004613073	1	46	0.0	-84.18	355.16	8.44	-75.74
CC1C[N@H+](C)CCN1C(=O)C1(C(=O)[O-])CC1C1=CC=CC=C1	REAL300004613074	1	44	0.0	-60.48	327.71	9.31	-51.17
CC1C[N@@H+](C)CCN1C(=O)C1(C(=O)[O-])CC1C1=CC=CC=C1	REAL300004613074	1	44	0.0	-61.71	326.20	9.44	-52.27
CC1C[N@H+](C)CCN1C(=O)C1=C(CC(=O)[O-])C2=CC=CC=C2N1	REAL300004613075	1	44	0.0	-78.40	337.39	8.59	-69.81
CC1C[N@@H+](C)CCN1C(=O)C1=C(CC(=O)[O-])C2=CC=CC=C2N1	REAL300004613075	1	44	0.0	-89.13	338.10	8.54	-80.59
CC1C[N@H+](C)CCN1C(=O)CN1C=C(C(=O)[O-])C2=CC=CC=C21	REAL300004613076	1	44	0.0	-100.64	344.36	9.84	-90.80
CC1C[N@@H+](C)CCN1C(=O)CN1C=C(C(=O)[O-])C2=CC=CC=C21	REAL300004613076	1	44	0.0	-97.75	346.03	10.01	-87.74
CC1C[N@H+](C)CCN1C(=O)C1CC2(C1)C(C(=O)[O-])C2(F)F	REAL300004613077	1	41	0.0	-87.88	318.91	8.19	-79.69
CC1C[N@@H+](C)CCN1C(=O)C1CC2(C1)C(C(=O)[O-])C2(F)F	REAL300004613077	1	41	0.0	-63.71	318.23	8.15	-55.56
COC1=CC(C(=O)[O-])=C(Cl)C(C(=O)N2CC[N@H+](C)CC2C)=C1	REAL300004613079	1	41	0.0	-80.33	322.40	6.99	-73.34
COC1=CC(C(=O)[O-])=C(Cl)C(C(=O)N2CC[N@@H+](C)CC2C)=C1	REAL300004613079	1	41	0.0	-81.09	321.67	7.02	-74.07
CC1C[N@H+](C)CCN1C(=O)C1=CC2=C(N1)C(C(=O)[O-])=CS2	REAL300004613081	1	38	0.0	-65.66	309.97	7.13	-58.53
CC1C[N@@H+](C)CCN1C(=O)C1=CC2=C(N1)C(C(=O)[O-])=CS2	REAL300004613081	1	38	0.0	-65.57	309.98	7.17	-58.40
CC1C[N@H+](C)CCN1C(=O)C1=CC2=C(C=C(C(=O)[O-])S2)N1	REAL300004613082	1	38	0.0	-79.63	308.67	7.05	-72.58
CC1C[N@@H+](C)CCN1C(=O)C1=CC2=C(C=C(C(=O)[O-])S2)N1	REAL300004613082	1	38	0.0	-78.79	310.13	7.27	-71.52
CC1C[N@H+](C)CCN1C(=O)C1=CC=CC2=C(C(=O)[O-])C=CC=C12	REAL300004613083	1	43	0.0	-81.68	324.92	9.51	-72.17
CC1C[N@@H+](C)CCN1C(=O)C1=CC=CC2=C(C(=O)[O-])C=CC=C12	REAL300004613083	1	43	0.0	-81.22	325.13	9.45	-71.77
CC1C[N@H+](C)CCN1C(=O)C1=C2CCCCC2=C(C(=O)[O-])S1	REAL300004613084	1	44	0.0	-71.21	336.80	9.13	-62.08
CC1C[N@@H+](C)CCN1C(=O)C1=C2CCCCC2=C(C(=O)[O-])S1	REAL300004613084	1	44	0.0	-72.17	334.68	9.06	-63.11
O=C([O-])C1CCC[N@@H+](CC(=O)NCC(O)C2=CC=C(Cl)C=C2Cl)C1	REAL300004613163	0	44	0.0	-48.55	370.06	5.98	-42.57
O=C([O-])C1CCC[N@H+](CC(=O)NCC(O)C2=CC=C(Cl)C=C2Cl)C1	REAL300004613163	1	44	0.0	-50.77	376.28	6.00	-44.77
CN(CC1=CC=CC=C1N1CCOCC1)C(=O)C[N@@H+]1CCCC(C(=O)[O-])C1	REAL300004613289	0	56	0.0	-50.19	411.81	9.44	-40.75
CN(CC1=CC=CC=C1N1CCOCC1)C(=O)C[N@H+]1CCCC(C(=O)[O-])C1	REAL300004613289	1	56	0.0	-48.30	413.72	8.98	-39.32
CC1=CC=CN=C1C(NC(=O)C[N@@H+]1CCCC(C(=O)[O-])C1)C(C)C	REAL300004613402	0	51	0.0	-44.70	371.24	8.28	-36.42
CC1=CC=CN=C1C(NC(=O)C[N@H+]1CCCC(C(=O)[O-])C1)C(C)C	REAL300004613402	1	51	0.0	-44.78	372.15	8.67	-36.11
CC(C)C(NC(=O)C[N@@H+]1CCCC(C(=O)[O-])C1)C1=CC=NC=C1	REAL300004613489	0	48	0.0	-50.38	359.60	7.56	-42.82
CC(C)C(NC(=O)C[N@H+]1CCCC(C(=O)[O-])C1)C1=CC=NC=C1	REAL300004613489	1	48	0.0	-51.28	360.19	7.58	-43.70
CN(C(=O)C1=CC=CC(OCC(=O)[O-])=C1)C1C[NH+]2CCC1CC2	REAL300004613523	0	45	0.0	-83.30	327.65	8.14	-75.16
CCOC1=CC(C(=O)N(C)C2C[NH+]3CCC2CC3)=CC=C1OCC(=O)[O-]	REAL300004613524	0	52	0.0	-85.35	381.98	9.03	-76.32
CN(C(=O)CCC1=CC=C(C(=O)[O-])C=C1)C1C[NH+]2CCC1CC2	REAL300004613525	0	47	0.0	-82.56	347.16	9.80	-72.76
CN(C(=O)C=CC1=CC=C(C(=O)[O-])C=C1)C1C[NH+]2CCC1CC2	REAL300004613526	0	45	0.0	-82.92	334.84	9.49	-73.43
CN(C(=O)CNS(=O)(=O)C1=CC=C(C(=O)[O-])C=C1)C1C[NH+]2CCC1CC2	REAL300004613527	0	49	0.0	-81.09	379.82	4.67	-76.42
CN(C(=O)C1=CC(C(=O)[O-])=CC([N+](=O)[O-])=C1)C1C[NH+]2CCC1CC2	REAL300004613528	0	43	0.0	-83.18	326.92	8.73	-74.45
CN(C(=O)C1=CC(C(=O)[O-])=CC([N+](=O)[O-])=C1)C1C[NH+]2CCC1CC2	REAL300004613529	0	43	0.0	-83.18	326.92	8.73	-74.45
CC1=C(C(=O)[O-])C=NN1C1=CC=C(C(=O)N(C)C2C[NH+]3CCC2CC3)C=C1	REAL300004613530	0	51	0.0	-81.37	372.84	9.34	-72.03
CN(C(=O)CCC1=CC=CC=C1C(=O)[O-])C1C[NH+]2CCC1CC2	REAL300004613531	0	47	0.0	-74.51	339.03	9.58	-64.93
CC1=CC(C(=O)N(C)C2C[NH+]3CCC2CC3)=CC(C)=C1OCC(=O)[O-]	REAL300004613532	0	51	0.0	-87.11	359.99	9.39	-77.72
CN(C(=O)CC1=CC=CC(C(=O)[O-])=C1)C1C[NH+]2CCC1CC2	REAL300004613533	0	44	0.0	-86.80	325.76	8.98	-77.82
CN(C(=O)C1=CC=C(C(=O)[O-])C=C1F)C1C[NH+]2CCC1CC2	REAL300004613534	0	41	0.0	-75.72	306.49	8.03	-67.69
CN(C(=O)CC1=CC=C(C(=O)[O-])C=C1)C1C[NH+]2CCC1CC2	REAL300004613535	0	44	0.0	-89.36	323.98	8.93	-80.43
CC1=NC(C(=O)N(C)C2C[NH+]3CCC2CC3)=CC=C1C(=O)[O-]	REAL300004613536	0	43	0.0	-69.74	310.06	7.58	-62.16
CN(C(=O)C1=CC(Br)=CC(C(=O)[O-])=C1)C1C[NH+]2CCC1CC2	REAL300004613537	0	41	0.0	-85.62	320.06	8.67	-76.95
CN(C(=O)C1=CC=CC(CC(=O)[O-])=C1)C1C[NH+]2CCC1CC2	REAL300004613538	0	44	0.0	-83.14	318.76	8.63	-74.51
CC1=COC(CC(=O)[O-])=C1C(=O)N(C)C1C[NH+]2CCC1CC2	REAL300004613539	0	44	0.0	-58.75	325.17	7.68	-51.07
CN(C(=O)CC1CCC(C(=O)[O-])CC1)C1C[NH+]2CCC1CC2	REAL300004613540	0	50	0.0	-83.56	343.93	9.19	-74.37
CN(C(=O)C1=CC=NC2=C(C(=O)[O-])C=NN21)C1C[NH+]2CCC1CC2	REAL300004613541	0	43	0.0	-104.24	324.76	7.13	-97.11
CN(C(=O)C1=C(CC(=O)[O-])C2=CC=CC=C2N1)C1C[NH+]2CCC1CC2	REAL300004613542	0	48	0.0	-79.33	357.14	8.66	-70.67
CN(C(=O)CC1CCCC2=CC=C(C(=O)[O-])C=C21)C1C[NH+]2CCC1CC2	REAL300004613543	0	54	0.0	-77.91	382.17	11.67	-66.24
CN(C(=O)C1=CC=C(C=CC(=O)[O-])O1)C1C[NH+]2CCC1CC2	REAL300004613544	0	42	0.0	-69.37	316.10	7.91	-61.46
CN(C(=O)C1=CC=C(OCC(=O)[O-])C=C1)C1C[NH+]2CCC1CC2	REAL300004613545	0	45	0.0	-76.91	329.35	8.18	-68.73
CN(C(=O)C1=CC=C(CC(=O)[O-])C=C1)C1C[NH+]2CCC1CC2	REAL300004613546	0	44	0.0	-71.26	320.53	8.68	-62.58
CN(C(=O)C1=CC=C(C=CC(=O)[O-])C=C1)C1C[NH+]2CCC1CC2	REAL300004613547	0	45	0.0	-79.11	330.46	9.19	-69.92
CN(C(=O)C=CC1=CC(C(=O)[O-])=CO1)C1C[NH+]2CCC1CC2	REAL300004613548	0	42	0.0	-79.86	319.34	7.73	-72.13
CN(C(=O)COCC1=C(C(=O)[O-])N=CO1)C1C[NH+]2CCC1CC2	REAL300004613549	0	44	0.0	-89.76	331.92	4.00	-85.76
CN(C(=O)C=CC1=CC=C(C(=O)[O-])O1)C1C[NH+]2CCC1CC2	REAL300004613550	0	42	0.0	-73.68	319.00	8.03	-65.65
CC1=CC=C(C(=O)N(C)C2C[NH+]3CCC2CC3)C=C1C(=O)[O-]	REAL300004613551	0	44	0.0	-90.92	317.40	8.87	-82.05
CC1=NC=C(C(=O)[O-])C=C1C(=O)N(C)C1C[NH+]2CCC1CC2	REAL300004613552	0	43	0.0	-69.79	311.66	6.73	-63.06
CN(C(=O)CCCN1C=CC(C(=O)[O-])=N1)C1C[NH+]2CCC1CC2	REAL300004613553	0	47	0.0	-99.36	350.77	7.86	-91.50
CN(C(=O)[C@H]1CC[C@@H](CCC(=O)[O-])O1)C1C[NH+]2CCC1CC2	REAL300004613554	0	48	0.0	-88.35	340.68	8.09	-80.26
CN(C(=O)CC[C@@H]1C[C@H](C(=O)[O-])CO1)C1C[NH+]2CCC1CC2	REAL300004613555	0	48	0.0	-79.01	343.27	7.13	-71.88
CN(C(=O)[C@@H]1C2C=CC(CC2)[C@@H]1C(=O)[O-])C1C[NH+]2CCC1CC2	REAL300004613556	0	49	0.0	-70.69	325.65	9.12	-61.57
CN(C(=O)CN1CCCC(C(=O)[O-])C1)C1C[NH+]2CCC1CC2	REAL300004613557	1	49	0.0	-76.60	339.07	6.26	-70.34
CN(C(=O)C1=C(CC(=O)[O-])C2=CC=CC=C2N1)C1C[NH+]2CCC1CC2	REAL300004613558	0	48	0.0	-79.33	357.14	8.66	-70.67
CN(C(=O)CN1C=C(C(=O)[O-])C2=CC=CC=C21)C1C[NH+]2CCC1CC2	REAL300004613559	0	48	0.0	-96.43	357.15	10.33	-86.10
CC1=CC=C(C(=O)[O-])C=C1C(=O)N(C)C1C[NH+]2CCC1CC2	REAL300004613560	0	44	0.0	-70.45	318.20	8.63	-61.82
CC1=C(C(=O)[O-])C=NC=C1C(=O)N(C)C1C[NH+]2CCC1CC2	REAL300004613561	0	43	0.0	-79.36	309.91	6.99	-72.37
CC1=CC(C(=O)[O-])=CC=C1C(=O)N(C)C1C[NH+]2CCC1CC2	REAL300004613562	0	44	0.0	-80.17	320.41	8.84	-71.33
CN(C(=O)C1=CC=C(C(=O)[O-])C=C1Cl)C1C[NH+]2CCC1CC2	REAL300004613563	0	41	0.0	-74.75	315.10	8.43	-66.32
CN(C(=O)C1CC2(CC(C(=O)[O-])C2)C1)C1C[NH+]2CCC1CC2	REAL300004613564	0	48	0.0	-81.29	341.46	9.13	-72.16
COC1=CC(C(=O)[O-])=NC(C(=O)N(C)C2C[NH+]3CCC2CC3)=C1	REAL300004613565	0	44	0.0	-62.96	324.43	6.40	-56.56
CN(C(=O)C1=CC=C(CCC(=O)[O-])C=C1)C1C[NH+]2CCC1CC2	REAL300004613566	0	47	0.0	-75.58	341.93	9.49	-66.09
CN(C(=O)C1CC2(C1)C(C(=O)[O-])C2(F)F)C1C[NH+]2CCC1CC2	REAL300004613567	0	45	0.0	-76.19	332.78	8.73	-67.46
CC1=C(C(=O)N(C)C2C[NH+]3CCC2CC3)C=C(C(=O)[O-])S1	REAL300004613568	0	41	0.0	-67.48	305.57	7.65	-59.83
CN(C(=O)C1=CC2=C(SC(C(=O)[O-])=C2)S1)C1C[NH+]2CCC1CC2	REAL300004613569	0	41	0.0	-84.64	323.86	8.33	-76.31
COC1=CC(C(=O)[O-])=C(Cl)C(C(=O)N(C)C2C[NH+]3CCC2CC3)=C1	REAL300004613570	0	45	0.0	-80.74	334.05	7.41	-73.33
CN(C(=O)C1=CC2=C(C(=O)[O-])C=CC=C2S1)C1C[NH+]2CCC1CC2	REAL300004613571	0	44	0.0	-92.63	329.21	9.03	-83.60
CN(C(=O)CCC1=CC=CN=C1C(=O)[O-])C1C[NH+]2CCC1CC2	REAL300004613572	0	46	0.0	-82.98	332.73	7.72	-75.26
CN(C(=O)/C=C/C1=CC=C(C(=O)[O-])C=C1)C1C[NH+]2CCC1CC2	REAL300004613573	0	45	0.0	-82.02	333.08	9.43	-72.59
CN(C(=O)C1=CC2=C(N1)C(C(=O)[O-])=CS2)C1C[NH+]2CCC1CC2	REAL300004613574	0	42	0.0	-67.01	313.68	8.09	-58.92
CN(C(=O)C1=CC2=C(C=C(C(=O)[O-])S2)N1)C1C[NH+]2CCC1CC2	REAL300004613575	0	42	0.0	-81.78	321.70	7.72	-74.06
CN(C(=O)C1=CC2=C(N1)C(C(=O)[O-])=CO2)C1C[NH+]2CCC1CC2	REAL300004613576	0	42	0.0	-70.87	310.94	6.68	-64.19
CC1=C(C(=O)[O-])C=CC=C1C(=O)N(C)C1C[NH+]2CCC1CC2	REAL300004613577	0	44	0.0	-81.37	310.80	8.41	-72.96
CN(C(=O)C=CC1=CC=C(C(=O)[O-])N=C1)C1C[NH+]2CCC1CC2	REAL300004613578	0	44	0.0	-82.95	328.70	7.65	-75.30
CN(C(=O)[C@@H]1[C@H]2CC[C@H](O2)[C@@H]1C(=O)[O-])C1C[NH+]2CCC1CC2	REAL300004613579	0	46	0.0	-80.32	318.68	6.34	-73.98
CN(C(=O)C1=CC=CC2=C(C(=O)[O-])C=CC=C12)C1C[NH+]2CCC1CC2	REAL300004613580	0	47	0.0	-84.94	339.11	10.05	-74.89
CC1=CC(C(=O)[O-])=CC=C1CC(=O)N(C)C1C[NH+]2CCC1CC2	REAL300004613581	0	47	0.0	-92.22	342.47	9.46	-82.76
CN(C(=O)CC1=CC(C(=O)[O-])=CS1)C1C[NH+]2CCC1CC2	REAL300004613582	0	41	0.0	-87.74	315.36	8.06	-79.68
CN(C(=O)CC1=CC=C(C(=O)[O-])C(F)=C1)C1C[NH+]2CCC1CC2	REAL300004613583	0	44	0.0	-92.99	330.31	9.03	-83.96
CN(C(=O)C1=C2CCCCC2=C(C(=O)[O-])S1)C1C[NH+]2CCC1CC2	REAL300004613584	0	48	0.0	-75.85	342.92	9.28	-66.57
COC1=CC=C(C2(NC(=O)C[N@@H+]3CCCC(C(=O)[O-])C3)CC2)C=C1	REAL300004613650	0	48	0.0	-50.88	371.10	8.10	-42.78
COC1=CC=C(C2(NC(=O)C[N@H+]3CCCC(C(=O)[O-])C3)CC2)C=C1	REAL300004613650	1	48	0.0	-47.39	362.67	7.82	-39.57
CC(CNC(=O)C1=CC=C(C(=O)[O-])C=C1)[N@H+](C)CC1=CC=CC=C1	REAL300004613688	0	46	0.0	-77.89	360.35	9.70	-68.19
CC(CNC(=O)C1=CC=C(C(=O)[O-])C=C1)[N@@H+](C)CC1=CC=CC=C1	REAL300004613688	1	46	0.0	-77.68	361.82	10.04	-67.64
CC(CNC(=O)C1=CC=CC(OCC(=O)[O-])=C1)[N@H+](C)CC1=CC=CC=C1	REAL300004613689	0	50	0.0	-84.88	392.88	10.30	-74.58
CC(CNC(=O)C1=CC=CC(OCC(=O)[O-])=C1)[N@@H+](C)CC1=CC=CC=C1	REAL300004613689	1	50	0.0	-85.22	392.76	10.31	-74.91
CC(CNC(=O)C1=CC=CC(C(=O)[O-])=C1)[N@H+](C)CC1=CC=CC=C1	REAL300004613690	0	46	0.0	-88.37	360.41	9.70	-78.67
CC(CNC(=O)C1=CC=CC(C(=O)[O-])=C1)[N@@H+](C)CC1=CC=CC=C1	REAL300004613690	1	46	0.0	-87.97	361.68	10.04	-77.93
CC(CNC(=O)C1=CC=C(C(=O)[O-])S1)[N@H+](C)CC1=CC=CC=C1	REAL300004613691	0	43	0.0	-68.92	355.98	9.20	-59.72
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CC(CNC(=O)C=CC1=CC=C(C(=O)[O-])N=C1)[N@@H+](C)CC1=CC=CC=C1	REAL300004613805	1	49	0.0	-82.83	392.12	9.44	-73.39
C=C1CCC1(C(=O)[O-])C(=O)NCC(C)[N@H+](C)CC1=CC=CC=C1	REAL300004613806	0	47	0.0	-54.90	362.05	9.51	-45.39
C=C1CCC1(C(=O)[O-])C(=O)NCC(C)[N@@H+](C)CC1=CC=CC=C1	REAL300004613806	1	47	0.0	-57.87	361.07	9.05	-48.82
CC(CNC(=O)C1=CC(C(=O)[O-])=CS1)[N@H+](C)CC1=CC=CC=C1	REAL300004613807	0	43	0.0	-81.28	355.02	9.04	-72.24
CC(CNC(=O)C1=CC(C(=O)[O-])=CS1)[N@@H+](C)CC1=CC=CC=C1	REAL300004613807	1	43	0.0	-81.62	354.90	9.04	-72.58
CC(CNC(=O)[C@@H]1[C@H]2CC[C@H](O2)[C@@H]1C(=O)[O-])[N@H+](C)CC1=CC=CC=C1	REAL300004613808	0	51	0.0	-66.43	381.78	8.52	-57.91
CC(CNC(=O)[C@@H]1[C@H]2CC[C@H](O2)[C@@H]1C(=O)[O-])[N@@H+](C)CC1=CC=CC=C1	REAL300004613808	1	51	0.0	-65.82	380.08	8.26	-57.56
CC(CNC(=O)C1=CC=CC2=C(C(=O)[O-])C=CC=C12)[N@H+](C)CC1=CC=CC=C1	REAL300004613809	0	52	0.0	-86.11	396.39	11.77	-74.34
CC(CNC(=O)C1=CC=CC2=C(C(=O)[O-])C=CC=C12)[N@@H+](C)CC1=CC=CC=C1	REAL300004613809	1	52	0.0	-85.77	397.74	12.11	-73.66
CC(C)[C@]1(C(=O)NCC(C)[N@H+](C)CC2=CC=CC=C2)C[C@H]1C(=O)[O-]	REAL300004613810	0	52	0.0	-61.67	390.02	9.97	-51.70
CC(C)[C@]1(C(=O)NCC(C)[N@@H+](C)CC2=CC=CC=C2)C[C@H]1C(=O)[O-]	REAL300004613810	1	52	0.0	-56.04	391.76	9.55	-46.49
CC1=CC(C(=O)[O-])=CC=C1CC(=O)NCC(C)[N@H+](C)CC1=CC=CC=C1	REAL300004613811	0	52	0.0	-90.30	402.04	10.85	-79.45
CC1=CC(C(=O)[O-])=CC=C1CC(=O)NCC(C)[N@@H+](C)CC1=CC=CC=C1	REAL300004613811	1	52	0.0	-89.92	402.00	10.84	-79.08
CC(CNC(=O)CC1=CC(C(=O)[O-])=CS1)[N@H+](C)CC1=CC=CC=C1	REAL300004613812	0	46	0.0	-85.64	378.01	9.84	-75.80
CC(CNC(=O)CC1=CC(C(=O)[O-])=CS1)[N@@H+](C)CC1=CC=CC=C1	REAL300004613812	1	46	0.0	-84.91	376.84	9.51	-75.40
CC(CNC(=O)CC1=CC=C(C(=O)[O-])C(F)=C1)[N@H+](C)CC1=CC=CC=C1	REAL300004613813	0	49	0.0	-91.63	390.89	10.78	-80.85
CC(CNC(=O)CC1=CC=C(C(=O)[O-])C(F)=C1)[N@@H+](C)CC1=CC=CC=C1	REAL300004613813	1	49	0.0	-92.90	389.28	10.39	-82.51
CC(CNC(=O)[C@H]1[C@@H](C(=O)[O-])C1(C)C)[N@H+](C)CC1=CC=CC=C1	REAL300004613814	0	49	0.0	-67.76	368.35	9.61	-58.15
CC(CNC(=O)[C@H]1[C@@H](C(=O)[O-])C1(C)C)[N@@H+](C)CC1=CC=CC=C1	REAL300004613814	1	49	0.0	-58.13	366.51	9.99	-48.14
CC(CNC(=O)C1=C2CCCCC2=C(C(=O)[O-])S1)[N@H+](C)CC1=CC=CC=C1	REAL300004613815	0	53	0.0	-68.10	409.35	11.22	-56.88
CC(CNC(=O)C1=C2CCCCC2=C(C(=O)[O-])S1)[N@@H+](C)CC1=CC=CC=C1	REAL300004613815	1	53	0.0	-67.72	409.62	11.23	-56.49
CC(CNC(=O)C12CCC(C(=O)[O-])(CC1)CC2)[N@H+](C)CC1=CC=CC=C1	REAL300004613816	0	56	0.0	-79.97	405.44	10.95	-69.02
CC(CNC(=O)C12CCC(C(=O)[O-])(CC1)CC2)[N@@H+](C)CC1=CC=CC=C1	REAL300004613816	1	56	0.0	-80.45	405.37	10.93	-69.52
CCC(CC)(CNC(=O)C1=CC=C(C(=O)[O-])C=C1)[NH2+]C(C)C1=CC=CC=C1	REAL300004613817	0	55	0.0	-74.52	399.15	9.85	-64.67
CCC(CC)(CNC(=O)C1=CC=CC(OCC(=O)[O-])=C1)[NH2+]C(C)C1=CC=CC=C1	REAL300004613818	0	59	0.0	-83.79	438.10	10.55	-73.24
CCC(CC)(CNC(=O)C1=CC=CC(C(=O)[O-])=C1)[NH2+]C(C)C1=CC=CC=C1	REAL300004613819	0	55	0.0	-85.55	406.87	10.29	-75.26
CCC(CC)(CNC(=O)C1=CC=C(C(=O)[O-])S1)[NH2+]C(C)C1=CC=CC=C1	REAL300004613820	0	52	0.0	-67.18	392.86	9.30	-57.88
CCC(CC)(CNC(=O)C1=CC=CC(C(=O)[O-])=N1)[NH2+]C(C)C1=CC=CC=C1	REAL300004613821	0	54	0.0	-55.54	399.14	8.44	-47.10
CCC(CC)(CNC(=O)CCC1=CC=C(C(=O)[O-])C=C1)[NH2+]C(C)C1=CC=CC=C1	REAL300004613822	0	61	0.0	-78.65	445.22	11.33	-67.32
CCC(CC)(CNC(=O)C1=CC=NC(C(=O)[O-])=C1)[NH2+]C(C)C1=CC=CC=C1	REAL300004613823	0	54	0.0	-89.03	403.11	8.51	-80.52
CCC(CC)(CNC(=O)C=CC1=CC=C(C(=O)[O-])C=C1)[NH2+]C(C)C1=CC=CC=C1	REAL300004613824	0	59	0.0	-78.40	433.68	11.03	-67.37
CCC(CC)(CNC(=O)C1=CC=C(C(=O)[O-])O1)[NH2+]C(C)C1=CC=CC=C1	REAL300004613825	0	52	0.0	-57.42	393.46	8.69	-48.73
CCC(CC)(CNC(=O)CCC1=CC=CC=C1C(=O)[O-])[NH2+]C(C)C1=CC=CC=C1	REAL300004613826	0	61	0.0	-62.85	443.61	11.52	-51.33
CCC(CC)(CNC(=O)CC1=CC=CC(C(=O)[O-])=C1)[NH2+]C(C)C1=CC=CC=C1	REAL300004613827	0	58	0.0	-83.24	431.37	10.96	-72.28
CCC(CC)(CNC(=O)C1(C(=O)[O-])CC1)[NH2+]C(C)C1=CC=CC=C1	REAL300004613828	0	52	0.0	-41.77	378.18	8.92	-32.85
CCC(CC)(CNC(=O)C1(C(=O)[O-])CC1)[NH2+]C(C)C1=CC=CC=C1	REAL300004613829	0	52	0.0	-41.77	378.18	8.92	-32.85
CCC(CC)(CNC(=O)C1CCCC(C(=O)[O-])C1)[NH2+]C(C)C1=CC=CC=C1	REAL300004613830	0	61	0.0	-79.44	425.28	10.07	-69.37
CCC(CC)(CNC(=O)C1=CC=C(C(=O)[O-])N=C1)[NH2+]C(C)C1=CC=CC=C1	REAL300004613831	0	54	0.0	-74.48	394.44	8.36	-66.12
CCC(CC)(CNC(=O)C1=CC=C(C(=O)[O-])C=N1)[NH2+]C(C)C1=CC=CC=C1	REAL300004613832	0	54	0.0	-61.89	404.43	8.56	-53.33
CCC(CC)(CNC(=O)CC(C)(C)CC(=O)[O-])[NH2+]C(C)C1=CC=CC=C1	REAL300004613833	0	60	0.0	-73.20	415.89	9.71	-63.49
CCC(CC)(CNC(=O)C1=CC=C(C(=O)[O-])C=C1F)[NH2+]C(C)C1=CC=CC=C1	REAL300004613834	0	55	0.0	-74.68	403.09	10.21	-64.47
CCC(CC)(CNC(=O)C1=CN=C(C(=O)[O-])C=N1)[NH2+]C(C)C1=CC=CC=C1	REAL300004613835	0	53	0.0	-65.85	394.00	6.58	-59.27
CCC(CC)(CNC(=O)[C@H]1CC[C@H](C(=O)[O-])CC1)[NH2+]C(C)C1=CC=CC=C1	REAL300004613836	0	61	0.0	-75.03	433.04	10.50	-64.53
CCC(CC)(CNC(=O)C1CCC(C(=O)[O-])CC1)[NH2+]C(C)C1=CC=CC=C1	REAL300004613837	0	61	0.0	-74.35	429.09	10.13	-64.22
CCC(CC)(CNC(=O)CC1=CC=C(C(=O)[O-])C=C1)[NH2+]C(C)C1=CC=CC=C1	REAL300004613838	0	58	0.0	-87.66	427.63	10.57	-77.09
CCC(CC)(CNC(=O)CN1C=C(C(=O)[O-])N=N1)[NH2+]C(C)C1=CC=CC=C1	REAL300004613839	0	54	0.0	-84.48	400.98	6.49	-77.99
CCC(CC)(CNC(=O)C1=CC=C(C(=O)[O-])C(C)=N1)[NH2+]C(C)C1=CC=CC=C1	REAL300004613840	0	57	0.0	-65.16	414.21	8.87	-56.29
CCC(CC)(CNC(=O)C1=CC=C(C(=O)[O-])C=C1)[NH2+]C(C)C1=CC=CC=C1	REAL300004613841	0	55	0.0	-74.52	399.15	9.85	-64.67
CCC(CC)(CNC(=O)[C@H]1CC[C@@H](C(=O)[O-])C1)[NH2+]C(C)C1=CC=CC=C1	REAL300004613842	0	58	0.0	-80.81	415.09	9.83	-70.98
CCC(CC)(CNC(=O)C1=CC=CC(CC(=O)[O-])=C1)[NH2+]C(C)C1=CC=CC=C1	REAL300004613843	0	58	0.0	-77.31	429.06	11.06	-66.25
CCC(CC)(CNC(=O)C1=C(CC(=O)[O-])OC=C1)[NH2+]C(C)C1=CC=CC=C1	REAL300004613844	0	55	0.0	-74.17	400.99	9.05	-65.12
CCC(CC)(CNC(=O)C1=C(CC(=O)[O-])OC=C1C)[NH2+]C(C)C1=CC=CC=C1	REAL300004613845	0	58	0.0	-72.17	427.85	9.68	-62.49
CCC(CC)(CNC(=O)C1=CC(C(=O)[O-])=CC=N1)[NH2+]C(C)C1=CC=CC=C1	REAL300004613846	0	54	0.0	-71.34	396.16	8.42	-62.92
CCC(CC)(CNC(=O)C12CC(C(=O)[O-])(C1)C2)[NH2+]C(C)C1=CC=CC=C1	REAL300004613847	0	56	0.0	-71.90	401.79	9.71	-62.19
CCC(CC)(CNC(=O)C1(C(=O)[O-])CCC1)[NH2+]C(C)C1=CC=CC=C1	REAL300004613848	0	55	0.0	-45.14	393.51	9.27	-35.87
CCC(CC)(CNC(=O)C(C)(C)C(=O)[O-])[NH2+]C(C)C1=CC=CC=C1	REAL300004613849	0	54	0.0	-74.43	382.57	9.40	-65.03
CCC(CC)(CNC(=O)CC1CCC(C(=O)[O-])CC1)[NH2+]C(C)C1=CC=CC=C1	REAL300004613850	0	64	0.0	-68.99	444.62	11.00	-57.99
CCC(CC)(CNC(=O)C12CCC(C(=O)[O-])(CC1)C2)[NH2+]C(C)C1=CC=CC=C1	REAL300004613851	0	62	0.0	-80.91	433.13	10.23	-70.68
CCC(CC)(CNC(=O)CC(C)(C)CC(=O)[O-])[NH2+]C(C)C1=CC=CC=C1	REAL300004613852	0	60	0.0	-73.20	415.89	9.71	-63.49
CCC(CC)(CNC(=O)CCCC(=O)[O-])[NH2+]C(C)C1=CC=CC=C1	REAL300004613853	0	54	0.0	-75.79	393.54	8.89	-66.90
CCC(CC)(CNC(=O)CC(C)CC(=O)[O-])[NH2+]C(C)C1=CC=CC=C1	REAL300004613854	0	57	0.0	-74.67	406.14	9.33	-65.34
CCC(CC)(CNC(=O)C1=NOC(C(=O)[O-])=C1)[NH2+]C(C)C1=CC=CC=C1	REAL300004613855	0	51	0.0	-62.75	379.43	7.70	-55.05
CCC(CC)(CNC(=O)C1(C(=O)[O-])CCCC1)[NH2+]C(C)C1=CC=CC=C1	REAL300004613856	0	58	0.0	-47.29	408.82	9.90	-37.39
CCC(CC)(CNC(=O)C1=C(C)OC(C(=O)[O-])=C1)[NH2+]C(C)C1=CC=CC=C1	REAL300004613857	0	55	0.0	-66.91	404.52	9.42	-57.49
CCC(CC)(CNC(=O)C1=CC(C)=C(C(=O)[O-])O1)[NH2+]C(C)C1=CC=CC=C1	REAL300004613858	0	55	0.0	-57.44	411.37	9.26	-48.18
CCC(CC)(CNC(=O)CN1C=C(C(=O)[O-])C=N1)[NH2+]C(C)C1=CC=CC=C1	REAL300004613859	0	55	0.0	-80.73	405.91	7.98	-72.75
CCC(CC)(CNC(=O)C1=CC=C(C=CC(=O)[O-])O1)[NH2+]C(C)C1=CC=CC=C1	REAL300004613860	0	56	0.0	-66.22	418.12	9.71	-56.51
CCC(CC)(CNC(=O)C1(C(=O)[O-])CC2(CCC2)C1)[NH2+]C(C)C1=CC=CC=C1	REAL300004613861	0	62	0.0	-42.83	437.45	11.07	-31.76
CCC(CC)(CNC(=O)C1=CC=C(OCC(=O)[O-])C=C1)[NH2+]C(C)C1=CC=CC=C1	REAL300004613862	0	59	0.0	-74.24	430.16	10.12	-64.12
CCC(CC)(CNC(=O)CCSCC(=O)[O-])[NH2+]C(C)C1=CC=CC=C1	REAL300004613863	0	55	0.0	-71.54	416.57	9.48	-62.06
CCC(CC)(CNC(=O)C1=CC=C(C(=O)[O-])C=N1)[NH2+]C(C)C1=CC=CC=C1	REAL300004613864	0	54	0.0	-61.89	404.43	8.56	-53.33
CCC(CC)(CNC(=O)COCC(=O)[O-])[NH2+]C(C)C1=CC=CC=C1	REAL300004613865	0	52	0.0	-77.42	385.67	8.14	-69.28
CCC(CC)(CNC(=O)C1=CC(C(=O)[O-])=NN1C)[NH2+]C(C)C1=CC=CC=C1	REAL300004613866	0	55	0.0	-70.30	403.13	7.85	-62.45
CCC(CC)(CNC(=O)[C@H]1C[C@@H](C)[C@H](C(=O)[O-])O1)[NH2+]C(C)C1=CC=CC=C1	REAL300004613867	0	59	0.0	-79.00	421.46	9.35	-69.65
CCC(CC)(CNC(=O)C(C)(C)CCC(=O)[O-])[NH2+]C(C)C1=CC=CC=C1	REAL300004613868	0	60	0.0	-78.84	424.70	9.83	-69.01
CCC(CC)(CNC(=O)C1=CC=C(CC(=O)[O-])C=C1)[NH2+]C(C)C1=CC=CC=C1	REAL300004613869	0	58	0.0	-70.38	428.91	11.06	-59.32
CCC(CC)(CNC(=O)C1=CC=C(C=CC(=O)[O-])C=C1)[NH2+]C(C)C1=CC=CC=C1	REAL300004613870	0	59	0.0	-78.51	431.23	11.13	-67.38
CCC(CC)(CNC(=O)C=CC1=CC(C(=O)[O-])=CO1)[NH2+]C(C)C1=CC=CC=C1	REAL300004613871	0	56	0.0	-75.83	425.78	9.72	-66.11
CCC(CC)(CNC(=O)C1=CC=CC=C1CCC(=O)[O-])[NH2+]C(C)C1=CC=CC=C1	REAL300004613872	0	61	0.0	-77.91	436.84	11.63	-66.28
CCC(CC)(CNC(=O)C=CC1=CC=C(C(=O)[O-])O1)[NH2+]C(C)C1=CC=CC=C1	REAL300004613873	0	56	0.0	-68.70	427.31	10.09	-58.61
CCC(CC)(CNC(=O)[C@H]1CC[C@@H](C(=O)[O-])C1)[NH2+]C(C)C1=CC=CC=C1	REAL300004613874	0	58	0.0	-80.81	415.09	9.83	-70.98
CCC(CC)(CNC(=O)C1=CC=C(C)C(C(=O)[O-])=C1)[NH2+]C(C)C1=CC=CC=C1	REAL300004613875	0	58	0.0	-84.56	422.12	10.82	-73.74
CCC(CC)(CNC(=O)C1=CN=CC(C(=O)[O-])=C1)[NH2+]C(C)C1=CC=CC=C1	REAL300004613876	0	54	0.0	-77.51	402.18	8.49	-69.02
CCC(CC)(CNC(=O)C1=CC(C(=O)[O-])=CN=C1C)[NH2+]C(C)C1=CC=CC=C1	REAL300004613877	0	57	0.0	-58.25	414.30	9.08	-49.17
CCC(CC)(CNC(=O)CN1C=CC(C(=O)[O-])=N1)[NH2+]C(C)C1=CC=CC=C1	REAL300004613878	0	55	0.0	-96.39	409.03	8.07	-88.32
CCC(CC)(CNC(=O)[C@H]1CC[C@H]1C(=O)[O-])[NH2+]C(C)C1=CC=CC=C1	REAL300004613879	0	55	0.0	-60.75	383.58	9.26	-51.49
CCC(CC)(CNC(=O)[C@H]1CC[C@@H](CCC(=O)[O-])O1)[NH2+]C(C)C1=CC=CC=C1	REAL300004613880	0	62	0.0	-82.84	446.51	9.80	-73.04
CCC(CC)(CNC(=O)CC[C@@H]1C[C@H](C(=O)[O-])CO1)[NH2+]C(C)C1=CC=CC=C1	REAL300004613881	0	62	0.0	-73.45	441.37	8.94	-64.51
CCC(CC)(CNC(=O)[C@H]1CC[C@H]1C(=O)[O-])[NH2+]C(C)C1=CC=CC=C1	REAL300004613882	0	55	0.0	-60.75	383.58	9.26	-51.49
CCC(CC)(CNC(=O)[C@H]1C[C@H]1C(=O)[O-])[NH2+]C(C)C1=CC=CC=C1	REAL300004613883	0	52	0.0	-62.29	373.37	8.26	-54.03
CCC(CC)(CNC(=O)C1=C(C)C=C(C(=O)[O-])O1)[NH2+]C(C)C1=CC=CC=C1	REAL300004613884	0	55	0.0	-62.59	402.80	9.22	-53.37
CCC(CC)(CNC(=O)[C@@H]1C2C=CC(CC2)[C@@H]1C(=O)[O-])[NH2+]C(C)C1=CC=CC=C1	REAL300004613885	0	63	0.0	-57.72	431.72	11.38	-46.34
CCC(C(=O)[O-])C(=O)NCC(CC)(CC)[NH2+]C(C)C1=CC=CC=C1	REAL300004613886	0	54	0.0	-43.06	386.34	8.81	-34.25
CCC(CC)(CNC(=O)C(C(=O)[O-])C(C)C)[NH2+]C(C)C1=CC=CC=C1	REAL300004613887	0	57	0.0	-57.96	403.39	9.20	-48.76
CCC(CC)(CNC(=O)[C@H]1CCCC[C@H]1C(=O)[O-])[NH2+]C(C)C1=CC=CC=C1	REAL300004613888	0	61	0.0	-71.91	411.94	10.90	-61.01
CCC(CC)(CNC(=O)CN1CCCC(C(=O)[O-])C1)[NH2+]C(C)C1=CC=CC=C1	REAL300004613889	1	63	0.0	-71.77	446.20	8.33	-63.44
CCC(CC)(CNC(=O)[C@@H]1C[C@H]1C(=O)[O-])[NH2+]C(C)C1=CC=CC=C1	REAL300004613890	0	52	0.0	-68.64	383.85	8.83	-59.81
CCC(CC)(CNC(=O)C1CC2(CC2C(=O)[O-])C1)[NH2+]C(C)C1=CC=CC=C1	REAL300004613891	0	59	0.0	-77.86	421.51	10.18	-67.68
CCC(CC)(CNC(=O)[C@H]1C[C@@H](C(=O)[O-])C1)[NH2+]C(C)C1=CC=CC=C1	REAL300004613892	0	55	0.0	-77.25	398.79	9.26	-67.99
CCC(CC)(CNC(=O)[C@H]1C[C@]1(C(=O)[O-])C(C)C)[NH2+]C(C)C1=CC=CC=C1	REAL300004613893	0	61	0.0	-79.21	438.09	11.46	-67.75
CCC(CC)(CNC(=O)C1=CC(C(=O)[O-])=CC=C1C)[NH2+]C(C)C1=CC=CC=C1	REAL300004613894	0	58	0.0	-56.80	423.01	10.93	-45.87
CCC(CC)(CNC(=O)C1CC(C)(C(=O)[O-])C1)[NH2+]C(C)C1=CC=CC=C1	REAL300004613895	0	58	0.0	-64.31	416.97	9.66	-54.65
CCC(CC)(CNC(=O)C1=C(C(=O)[O-])SC=C1)[NH2+]C(C)C1=CC=CC=C1	REAL300004613896	0	52	0.0	-77.85	388.39	10.06	-67.79
CCC(CC)(CNC(=O)C1=CC(C(=O)[O-])=NN1)[NH2+]C(C)C1=CC=CC=C1	REAL300004613897	0	52	0.0	-79.12	390.89	6.71	-72.41
CCC(CC)(CNC(=O)C1=CN=CC(C(=O)[O-])=C1C)[NH2+]C(C)C1=CC=CC=C1	REAL300004613898	0	57	0.0	-74.75	407.49	8.85	-65.90
CCCC(C(=O)[O-])C(=O)NCC(CC)(CC)[NH2+]C(C)C1=CC=CC=C1	REAL300004613899	0	57	0.0	-44.32	403.81	9.48	-34.84
CCC(CC)(CNC(=O)C1=CC=C(C(=O)[O-])C=C1C)[NH2+]C(C)C1=CC=CC=C1	REAL300004613900	0	58	0.0	-75.46	418.00	10.77	-64.69
CCC(CC)(CNC(=O)C1CC2(CC(C(=O)[O-])C2)C1)[NH2+]C(C)C1=CC=CC=C1	REAL300004613901	0	62	0.0	-78.28	447.84	11.12	-67.16
CCC(CC)(CNC(=O)C1=CC(OC)=CC(C(=O)[O-])=N1)[NH2+]C(C)C1=CC=CC=C1	REAL300004613902	0	58	0.0	-59.09	426.41	7.72	-51.37
CCC(CC)(CNC(=O)C1=CC=C(C(=O)[O-])N1C)[NH2+]C(C)C1=CC=CC=C1	REAL300004613903	0	56	0.0	-74.95	404.57	9.30	-65.65
CCC(CC)(CNC(=O)C1(C(=O)[O-])CC=CC1)[NH2+]C(C)C1=CC=CC=C1	REAL300004613904	0	56	0.0	-52.21	403.14	9.82	-42.39
CCC(CC)(CNC(=O)C1=CC=C(CCC(=O)[O-])C=C1)[NH2+]C(C)C1=CC=CC=C1	REAL300004613905	0	61	0.0	-74.51	450.31	11.86	-62.65
CCC(CC)(CNC(=O)C1=C(C(=O)[O-])C(C)=NN1)[NH2+]C(C)C1=CC=CC=C1	REAL300004613906	0	55	0.0	-75.70	396.55	7.98	-67.72
CCC(CC)(CNC(=O)CC1(CC(=O)[O-])CC1)[NH2+]C(C)C1=CC=CC=C1	REAL300004613907	0	58	0.0	-67.35	418.18	10.11	-57.24
CCC(CC)(CNC(=O)C1=CSC(C(=O)[O-])=N1)[NH2+]C(C)C1=CC=CC=C1	REAL300004613908	0	51	0.0	-58.57	388.23	7.28	-51.29
CCC(CC)(CNC(=O)C(OC)C(=O)[O-])[NH2+]C(C)C1=CC=CC=C1	REAL300004613909	0	52	0.0	-56.90	378.73	7.89	-49.01
CCC(CC)(CNC(=O)[C@@]1(C)C[C@H]1C(=O)[O-])[NH2+]C(C)C1=CC=CC=C1	REAL300004613910	0	55	0.0	-70.01	393.34	8.88	-61.13
CCC(CC)(CNC(=O)C1=C(C)SC(C(=O)[O-])=C1)[NH2+]C(C)C1=CC=CC=C1	REAL300004613911	0	55	0.0	-59.27	416.28	10.11	-49.16
CCC(CC)(CNC(=O)CCC1=CC=CN=C1C(=O)[O-])[NH2+]C(C)C1=CC=CC=C1	REAL300004613912	0	60	0.0	-66.82	439.42	9.76	-57.06
CCC(CC)(CNC(=O)C12CC(C(=O)[O-])(C1)CO2)[NH2+]C(C)C1=CC=CC=C1	REAL300004613913	0	57	0.0	-66.42	417.01	7.84	-58.58
CCC(CC)(CNC(=O)C(C)C(=O)[O-])[NH2+]C(C)C1=CC=CC=C1	REAL300004613914	0	51	0.0	-71.25	363.79	8.88	-62.37
CCC(CC)(CNC(=O)/C=C/C1=CC=C(C(=O)[O-])C=C1)[NH2+]C(C)C1=CC=CC=C1	REAL300004613915	0	59	0.0	-80.03	441.54	11.48	-68.55
CCC(CC)(CNC(=O)C1(C(=O)[O-])CC1C)[NH2+]C(C)C1=CC=CC=C1	REAL300004613916	0	55	0.0	-48.43	392.10	8.98	-39.45
CCC(CC)(CNC(=O)C1(C(=O)[O-])CC2(CCC2)C1)[NH2+]C(C)C1=CC=CC=C1	REAL300004613917	0	62	0.0	-42.83	437.45	11.07	-31.76
CCC(CC)(CNC(=O)C1=C(C(=O)[O-])C=NN1C)[NH2+]C(C)C1=CC=CC=C1	REAL300004613918	0	55	0.0	-68.95	405.70	7.51	-61.44
CCC(CC)(CNC(=O)C1=CC2=C(N1)C(C(=O)[O-])=CO2)[NH2+]C(C)C1=CC=CC=C1	REAL300004613919	0	56	0.0	-66.65	415.09	8.28	-58.37
CCC(CC)(CNC(=O)C1=CC=CC(C(=O)[O-])=C1C)[NH2+]C(C)C1=CC=CC=C1	REAL300004613920	0	58	0.0	-81.32	410.73	10.65	-70.67
CCC(CC)(CNC(=O)C=CC1=CC=C(C(=O)[O-])N=C1)[NH2+]C(C)C1=CC=CC=C1	REAL300004613921	0	58	0.0	-80.99	437.00	9.70	-71.29
C=C1CCC1(C(=O)[O-])C(=O)NCC(CC)(CC)[NH2+]C(C)C1=CC=CC=C1	REAL300004613922	0	56	0.0	-55.92	400.54	9.21	-46.71
CCC(CC)(CNC(=O)C1=CC(C(=O)[O-])=CS1)[NH2+]C(C)C1=CC=CC=C1	REAL300004613923	0	52	0.0	-79.14	400.24	9.29	-69.85
CCC(CC)(CNC(=O)[C@@H]1[C@H]2CC[C@H](O2)[C@@H]1C(=O)[O-])[NH2+]C(C)C1=CC=CC=C1	REAL300004613924	0	60	0.0	-63.24	420.79	8.79	-54.45
CCC(CC)(CNC(=O)[C@@]1(C(C)C)C[C@H]1C(=O)[O-])[NH2+]C(C)C1=CC=CC=C1	REAL300004613925	0	61	0.0	-50.78	435.05	10.19	-40.59
CCC(CC)(CNC(=O)CC1=CC=C(C(=O)[O-])C=C1C)[NH2+]C(C)C1=CC=CC=C1	REAL300004613926	0	61	0.0	-85.19	440.94	11.03	-74.16
CCC(CC)(CNC(=O)CC1=CC(C(=O)[O-])=CS1)[NH2+]C(C)C1=CC=CC=C1	REAL300004613927	0	55	0.0	-80.65	415.37	9.65	-71.00
CCC(CC)(CNC(=O)[C@H]1[C@@H](C(=O)[O-])C1(C)C)[NH2+]C(C)C1=CC=CC=C1	REAL300004613928	0	58	0.0	-64.18	405.21	9.67	-54.51
O=C([O-])C1=CC=C(C(=O)NCC2=CC=C(OCC[NH+]3CCCC3)C=C2)C=C1	REAL300004613957	0	51	0.0	-74.76	406.74	10.17	-64.59
O=C([O-])COC1=CC=CC(C(=O)NCC2=CC=C(OCC[NH+]3CCCC3)C=C2)=C1	REAL300004613958	0	55	0.0	-82.73	437.83	10.44	-72.29
O=C([O-])C1=CC=CC(C(=O)NCC2=CC=C(OCC[NH+]3CCCC3)C=C2)=C1	REAL300004613959	0	51	0.0	-84.52	408.48	9.97	-74.55
O=C([O-])C1=CC=C(C(=O)NCC2=CC=C(OCC[NH+]3CCCC3)C=C2)S1	REAL300004613960	0	48	0.0	-69.43	401.05	9.32	-60.11
O=C([O-])C1=CC=CC(C(=O)NCC2=CC=C(OCC[NH+]3CCCC3)C=C2)=N1	REAL300004613961	0	50	0.0	-67.70	404.87	8.43	-59.27
O=C([O-])C1=CC=C(CCC(=O)NCC2=CC=C(OCC[NH+]3CCCC3)C=C2)C=C1	REAL300004613962	0	57	0.0	-79.68	452.82	11.65	-68.03
O=C([O-])C1=CC(C(=O)NCC2=CC=C(OCC[NH+]3CCCC3)C=C2)=CC=N1	REAL300004613963	0	50	0.0	-86.86	402.84	8.40	-78.46
O=C(C=CC1=CC=C(C(=O)[O-])C=C1)NCC1=CC=C(OCC[NH+]2CCCC2)C=C1	REAL300004613964	0	55	0.0	-78.91	441.27	11.35	-67.56
O=C([O-])C1=CC=C(C(=O)NCC2=CC=C(OCC[NH+]3CCCC3)C=C2)O1	REAL300004613965	0	48	0.0	-65.17	394.91	8.36	-56.81
O=C([O-])C1=CC=CC=C1CCC(=O)NCC1=CC=C(OCC[NH+]2CCCC2)C=C1	REAL300004613966	0	57	0.0	-78.57	444.27	11.39	-67.18
O=C([O-])C1=CC(CC(=O)NCC2=CC=C(OCC[NH+]3CCCC3)C=C2)=CC=C1	REAL300004613967	0	54	0.0	-86.48	431.42	10.83	-75.65
O=C([O-])C1(C(=O)NCC2=CC=C(OCC[NH+]3CCCC3)C=C2)CC1	REAL300004613968	0	48	0.0	-63.92	379.41	8.67	-55.25
O=C([O-])C1(C(=O)NCC2=CC=C(OCC[NH+]3CCCC3)C=C2)CC1	REAL300004613969	0	48	0.0	-63.92	379.41	8.67	-55.25
O=C([O-])C1CCCC(C(=O)NCC2=CC=C(OCC[NH+]3CCCC3)C=C2)C1	REAL300004613970	0	57	0.0	-84.10	432.87	10.40	-73.70
O=C([O-])C1=CC=C(C(=O)NCC2=CC=C(OCC[NH+]3CCCC3)C=C2)C=N1	REAL300004613971	0	50	0.0	-73.78	404.35	8.20	-65.58
O=C([O-])C1=CC=C(C(=O)NCC2=CC=C(OCC[NH+]3CCCC3)C=C2)N=C1	REAL300004613972	0	50	0.0	-66.30	405.88	8.23	-58.07
CC(C)(CC(=O)[O-])CC(=O)NCC1=CC=C(OCC[NH+]2CCCC2)C=C1	REAL300004613973	0	56	0.0	-74.92	417.63	9.40	-65.52
O=C([O-])C1=CC=C(C(=O)NCC2=CC=C(OCC[NH+]3CCCC3)C=C2)C(F)=C1	REAL300004613974	0	51	0.0	-74.83	411.27	10.24	-64.59
O=C([O-])C1=CN=C(C(=O)NCC2=CC=C(OCC[NH+]3CCCC3)C=C2)C=N1	REAL300004613975	0	49	0.0	-69.13	399.73	6.57	-62.56
O=C([O-])[C@H]1CC[C@H](C(=O)NCC2=CC=C(OCC[NH+]3CCCC3)C=C2)CC1	REAL300004613976	0	57	0.0	-74.67	431.56	10.36	-64.31
O=C([O-])C1CCC(C(=O)NCC2=CC=C(OCC[NH+]3CCCC3)C=C2)CC1	REAL300004613977	0	57	0.0	-75.50	432.87	10.40	-65.10
O=C([O-])C1=CC=C(CC(=O)NCC2=CC=C(OCC[NH+]3CCCC3)C=C2)C=C1	REAL300004613978	0	54	0.0	-86.68	431.42	10.85	-75.83
O=C([O-])C1=CN(CC(=O)NCC2=CC=C(OCC[NH+]3CCCC3)C=C2)N=N1	REAL300004613979	0	50	0.0	-88.69	408.57	6.82	-81.87
CC1=NC(C(=O)NCC2=CC=C(OCC[NH+]3CCCC3)C=C2)=CC=C1C(=O)[O-]	REAL300004613980	0	53	0.0	-67.23	420.42	8.94	-58.29
O=C([O-])C1=CC=C(C(=O)NCC2=CC=C(OCC[NH+]3CCCC3)C=C2)C=C1	REAL300004613981	0	51	0.0	-74.76	406.74	10.17	-64.59
O=C([O-])[C@@H]1CC[C@H](C(=O)NCC2=CC=C(OCC[NH+]3CCCC3)C=C2)C1	REAL300004613982	0	54	0.0	-81.25	414.40	9.70	-71.55
O=C([O-])CC1=CC=CC(C(=O)NCC2=CC=C(OCC[NH+]3CCCC3)C=C2)=C1	REAL300004613983	0	54	0.0	-79.72	430.66	10.74	-68.98
O=C([O-])CC1=C(C(=O)NCC2=CC=C(OCC[NH+]3CCCC3)C=C2)C=CO1	REAL300004613984	0	51	0.0	-82.93	409.18	9.07	-73.86
CC1=COC(CC(=O)[O-])=C1C(=O)NCC1=CC=C(OCC[NH+]2CCCC2)C=C1	REAL300004613985	0	54	0.0	-81.01	436.04	9.69	-71.32
O=C([O-])C1=CC=NC(C(=O)NCC2=CC=C(OCC[NH+]3CCCC3)C=C2)=C1	REAL300004613986	0	50	0.0	-74.98	406.08	8.26	-66.72
O=C([O-])C12CC(C(=O)NCC3=CC=C(OCC[NH+]4CCCC4)C=C3)(C1)C2	REAL300004613987	0	52	0.0	-72.76	411.91	9.54	-63.22
O=C([O-])C1(C(=O)NCC2=CC=C(OCC[NH+]3CCCC3)C=C2)CCC1	REAL300004613988	0	51	0.0	-65.50	393.54	9.15	-56.35
CC(C)(C(=O)[O-])C(=O)NCC1=CC=C(OCC[NH+]2CCCC2)C=C1	REAL300004613989	0	50	0.0	-81.09	388.36	9.18	-71.91
O=C([O-])C1CCC(CC(=O)NCC2=CC=C(OCC[NH+]3CCCC3)C=C2)CC1	REAL300004613990	0	60	0.0	-82.26	451.55	11.10	-71.16
O=C([O-])C12CCC(C(=O)NCC3=CC=C(OCC[NH+]4CCCC4)C=C3)(CC1)C2	REAL300004613991	0	58	0.0	-82.83	440.71	10.54	-72.29
CC(C)(CC(=O)[O-])CC(=O)NCC1=CC=C(OCC[NH+]2CCCC2)C=C1	REAL300004613992	0	56	0.0	-74.92	417.63	9.40	-65.52
O=C([O-])CCCC(=O)NCC1=CC=C(OCC[NH+]2CCCC2)C=C1	REAL300004613993	0	50	0.0	-78.74	395.28	8.58	-70.16
CC(CC(=O)[O-])CC(=O)NCC1=CC=C(OCC[NH+]2CCCC2)C=C1	REAL300004613994	0	53	0.0	-77.48	407.88	9.02	-68.46
O=C([O-])C1=CC(C(=O)NCC2=CC=C(OCC[NH+]3CCCC3)C=C2)=NO1	REAL300004613995	0	47	0.0	-64.81	389.34	7.54	-57.27
O=C([O-])C1(C(=O)NCC2=CC=C(OCC[NH+]3CCCC3)C=C2)CCCC1	REAL300004613996	0	54	0.0	-66.51	412.64	9.65	-56.86
CC1=C(C(=O)NCC2=CC=C(OCC[NH+]3CCCC3)C=C2)C=C(C(=O)[O-])O1	REAL300004613997	0	51	0.0	-68.86	411.61	9.13	-59.73
CC1=C(C(=O)[O-])OC(C(=O)NCC2=CC=C(OCC[NH+]3CCCC3)C=C2)=C1	REAL300004613998	0	51	0.0	-65.66	412.83	8.94	-56.72
O=C([O-])C1=CN(CC(=O)NCC2=CC=C(OCC[NH+]3CCCC3)C=C2)N=C1	REAL300004613999	0	51	0.0	-85.23	413.50	8.31	-76.92
O=C([O-])C=CC1=CC=C(C(=O)NCC2=CC=C(OCC[NH+]3CCCC3)C=C2)O1	REAL300004614000	0	52	0.0	-67.52	428.03	9.55	-57.97
O=C([O-])C1(C(=O)NCC2=CC=C(OCC[NH+]3CCCC3)C=C2)CC2(CCC2)C1	REAL300004614001	0	58	0.0	-64.08	439.61	10.67	-53.41
O=C([O-])COC1=CC=C(C(=O)NCC2=CC=C(OCC[NH+]3CCCC3)C=C2)C=C1	REAL300004614002	0	55	0.0	-74.74	437.76	10.44	-64.30
O=C([O-])CSCCC(=O)NCC1=CC=C(OCC[NH+]2CCCC2)C=C1	REAL300004614003	0	51	0.0	-73.04	418.31	9.17	-63.87
O=C([O-])C1=CC=C(C(=O)NCC2=CC=C(OCC[NH+]3CCCC3)C=C2)N=C1	REAL300004614004	0	50	0.0	-66.30	405.88	8.23	-58.07
O=C([O-])COCC(=O)NCC1=CC=C(OCC[NH+]2CCCC2)C=C1	REAL300004614005	0	48	0.0	-81.20	387.41	7.83	-73.37
CN1N=C(C(=O)[O-])C=C1C(=O)NCC1=CC=C(OCC[NH+]2CCCC2)C=C1	REAL300004614006	0	51	0.0	-73.90	408.70	7.82	-66.08
C[C@@H]1C[C@H](C(=O)NCC2=CC=C(OCC[NH+]3CCCC3)C=C2)O[C@H]1C(=O)[O-]	REAL300004614007	0	55	0.0	-82.94	429.08	9.68	-73.26
CC(C)(CCC(=O)[O-])C(=O)NCC1=CC=C(OCC[NH+]2CCCC2)C=C1	REAL300004614008	0	56	0.0	-80.27	426.44	9.52	-70.75
O=C([O-])CC1=CC=C(C(=O)NCC2=CC=C(OCC[NH+]3CCCC3)C=C2)C=C1	REAL300004614009	0	54	0.0	-73.65	428.93	10.94	-62.71
O=C([O-])C=CC1=CC=C(C(=O)NCC2=CC=C(OCC[NH+]3CCCC3)C=C2)C=C1	REAL300004614010	0	55	0.0	-75.96	438.83	11.46	-64.50
O=C(C=CC1=CC(C(=O)[O-])=CO1)NCC1=CC=C(OCC[NH+]2CCCC2)C=C1	REAL300004614011	0	52	0.0	-76.39	425.82	9.60	-66.79
O=C([O-])CCC1=CC=CC=C1C(=O)NCC1=CC=C(OCC[NH+]2CCCC2)C=C1	REAL300004614012	0	57	0.0	-86.06	441.73	11.70	-74.36
O=C(C=CC1=CC=C(C(=O)[O-])O1)NCC1=CC=C(OCC[NH+]2CCCC2)C=C1	REAL300004614013	0	52	0.0	-72.76	427.36	9.97	-62.79
O=C([O-])[C@@H]1CC[C@H](C(=O)NCC2=CC=C(OCC[NH+]3CCCC3)C=C2)C1	REAL300004614014	0	54	0.0	-81.25	414.40	9.70	-71.55
CC1=CC=C(C(=O)NCC2=CC=C(OCC[NH+]3CCCC3)C=C2)C=C1C(=O)[O-]	REAL300004614015	0	54	0.0	-85.27	422.73	10.70	-74.57
O=C([O-])C1=CN=CC(C(=O)NCC2=CC=C(OCC[NH+]3CCCC3)C=C2)=C1	REAL300004614016	0	50	0.0	-76.17	403.64	8.19	-67.98
CC1=NC=C(C(=O)[O-])C=C1C(=O)NCC1=CC=C(OCC[NH+]2CCCC2)C=C1	REAL300004614017	0	53	0.0	-63.53	419.93	8.84	-54.69
O=C([O-])C1=NN(CC(=O)NCC2=CC=C(OCC[NH+]3CCCC3)C=C2)C=C1	REAL300004614018	0	51	0.0	-96.44	412.83	8.33	-88.11
O=C([O-])[C@@H]1CC[C@@H]1C(=O)NCC1=CC=C(OCC[NH+]2CCCC2)C=C1	REAL300004614019	0	51	0.0	-76.43	395.32	9.03	-67.40
O=C([O-])CC[C@@H]1CC[C@H](C(=O)NCC2=CC=C(OCC[NH+]3CCCC3)C=C2)O1	REAL300004614020	0	58	0.0	-84.95	450.48	10.08	-74.87
O=C(CC[C@@H]1C[C@H](C(=O)[O-])CO1)NCC1=CC=C(OCC[NH+]2CCCC2)C=C1	REAL300004614021	0	58	0.0	-77.26	449.55	8.97	-68.29
O=C([O-])[C@@H]1CC[C@@H]1C(=O)NCC1=CC=C(OCC[NH+]2CCCC2)C=C1	REAL300004614022	0	51	0.0	-76.43	395.32	9.03	-67.40
O=C([O-])[C@@H]1C[C@@H]1C(=O)NCC1=CC=C(OCC[NH+]2CCCC2)C=C1	REAL300004614023	0	48	0.0	-83.86	380.69	8.64	-75.22
CC1=C(C(=O)NCC2=CC=C(OCC[NH+]3CCCC3)C=C2)OC(C(=O)[O-])=C1	REAL300004614024	0	51	0.0	-66.54	410.99	9.23	-57.31
O=C([O-])[C@H]1C2C=CC(CC2)[C@H]1C(=O)NCC1=CC=C(OCC[NH+]2CCCC2)C=C1	REAL300004614025	0	59	0.0	-74.09	440.30	11.09	-63.00
CCC(C(=O)[O-])C(=O)NCC1=CC=C(OCC[NH+]2CCCC2)C=C1	REAL300004614026	0	50	0.0	-65.58	393.26	8.42	-57.16
CC(C)C(C(=O)[O-])C(=O)NCC1=CC=C(OCC[NH+]2CCCC2)C=C1	REAL300004614027	0	53	0.0	-69.99	403.85	8.73	-61.26
O=C([O-])[C@@H]1CCCC[C@@H]1C(=O)NCC1=CC=C(OCC[NH+]2CCCC2)C=C1	REAL300004614028	0	57	0.0	-82.35	421.86	10.73	-71.62
O=C([O-])C1CCCN(CC(=O)NCC2=CC=C(OCC[NH+]3CCCC3)C=C2)C1	REAL300004614029	1	59	0.0	-74.53	445.93	8.21	-66.32
O=C([O-])[C@@H]1C[C@H]1C(=O)NCC1=CC=C(OCC[NH+]2CCCC2)C=C1	REAL300004614030	0	48	0.0	-73.87	383.11	8.69	-65.18
O=C([O-])C1CC12CC(C(=O)NCC1=CC=C(OCC[NH+]3CCCC3)C=C1)C2	REAL300004614031	0	55	0.0	-88.44	424.71	11.31	-77.13
O=C([O-])[C@H]1C[C@@H](C(=O)NCC2=CC=C(OCC[NH+]3CCCC3)C=C2)C1	REAL300004614032	0	51	0.0	-79.73	398.48	9.15	-70.58
CC(C)[C@@]1(C(=O)[O-])C[C@@H]1C(=O)NCC1=CC=C(OCC[NH+]2CCCC2)C=C1	REAL300004614033	0	57	0.0	-83.14	440.00	11.21	-71.93
CC1=CC=C(C(=O)[O-])C=C1C(=O)NCC1=CC=C(OCC[NH+]2CCCC2)C=C1	REAL300004614034	0	54	0.0	-67.50	422.80	10.83	-56.67
CC1(C(=O)[O-])CC(C(=O)NCC2=CC=C(OCC[NH+]3CCCC3)C=C2)C1	REAL300004614035	0	54	0.0	-69.99	415.92	9.57	-60.42
O=C([O-])C1=C(C(=O)NCC2=CC=C(OCC[NH+]3CCCC3)C=C2)C=CS1	REAL300004614036	0	48	0.0	-86.61	396.26	9.91	-76.70
O=C([O-])C1=NNC(C(=O)NCC2=CC=C(OCC[NH+]3CCCC3)C=C2)=C1	REAL300004614037	0	48	0.0	-78.00	392.34	6.39	-71.61
CC1=C(C(=O)[O-])C=NC=C1C(=O)NCC1=CC=C(OCC[NH+]2CCCC2)C=C1	REAL300004614038	0	53	0.0	-74.74	412.42	8.93	-65.81
CCCC(C(=O)[O-])C(=O)NCC1=CC=C(OCC[NH+]2CCCC2)C=C1	REAL300004614039	0	53	0.0	-65.95	414.76	9.20	-56.75
CC1=CC(C(=O)[O-])=CC=C1C(=O)NCC1=CC=C(OCC[NH+]2CCCC2)C=C1	REAL300004614040	0	54	0.0	-74.62	422.77	10.84	-63.78
O=C([O-])C1CC2(C1)CC(C(=O)NCC1=CC=C(OCC[NH+]3CCCC3)C=C1)C2	REAL300004614041	0	58	0.0	-77.12	449.40	10.83	-66.29
COC1=CC(C(=O)[O-])=NC(C(=O)NCC2=CC=C(OCC[NH+]3CCCC3)C=C2)=C1	REAL300004614042	0	54	0.0	-64.46	436.33	7.57	-56.89
CN1C(C(=O)[O-])=CC=C1C(=O)NCC1=CC=C(OCC[NH+]2CCCC2)C=C1	REAL300004614043	0	52	0.0	-74.71	411.10	9.18	-65.53
O=C([O-])C1(C(=O)NCC2=CC=C(OCC[NH+]3CCCC3)C=C2)CC=CC1	REAL300004614044	0	52	0.0	-67.85	403.21	9.69	-58.16
O=C([O-])CCC1=CC=C(C(=O)NCC2=CC=C(OCC[NH+]3CCCC3)C=C2)C=C1	REAL300004614045	0	57	0.0	-74.52	450.33	11.74	-62.78
CC1=NNC(C(=O)NCC2=CC=C(OCC[NH+]3CCCC3)C=C2)=C1C(=O)[O-]	REAL300004614046	0	51	0.0	-81.73	402.30	7.97	-73.76
O=C([O-])CC1(CC(=O)NCC2=CC=C(OCC[NH+]3CCCC3)C=C2)CC1	REAL300004614047	0	54	0.0	-72.93	418.30	9.90	-63.03
O=C([O-])C1=NC(C(=O)NCC2=CC=C(OCC[NH+]3CCCC3)C=C2)=CS1	REAL300004614048	0	47	0.0	-64.83	396.42	7.30	-57.53
COC(C(=O)[O-])C(=O)NCC1=CC=C(OCC[NH+]2CCCC2)C=C1	REAL300004614049	0	48	0.0	-67.50	384.51	7.68	-59.82
C[C@]1(C(=O)NCC2=CC=C(OCC[NH+]3CCCC3)C=C2)C[C@H]1C(=O)[O-]	REAL300004614050	0	51	0.0	-73.69	402.69	9.20	-64.49
CC1=C(C(=O)NCC2=CC=C(OCC[NH+]3CCCC3)C=C2)C=C(C(=O)[O-])S1	REAL300004614051	0	51	0.0	-67.67	417.18	10.01	-57.66
O=C([O-])C1=NC=CC=C1CCC(=O)NCC1=CC=C(OCC[NH+]2CCCC2)C=C1	REAL300004614052	0	56	0.0	-81.29	440.31	9.63	-71.66
O=C([O-])C12CC(C(=O)NCC3=CC=C(OCC[NH+]4CCCC4)C=C3)(C1)OC2	REAL300004614053	0	53	0.0	-70.62	416.55	7.75	-62.87
CC(C(=O)[O-])C(=O)NCC1=CC=C(OCC[NH+]2CCCC2)C=C1	REAL300004614054	0	47	0.0	-79.48	371.12	8.60	-70.88
O=C(/C=C/C1=CC=C(C(=O)[O-])C=C1)NCC1=CC=C(OCC[NH+]2CCCC2)C=C1	REAL300004614055	0	55	0.0	-78.93	441.27	11.35	-67.58
CC1CC1(C(=O)[O-])C(=O)NCC1=CC=C(OCC[NH+]2CCCC2)C=C1	REAL300004614056	0	51	0.0	-64.06	393.23	9.43	-54.63
O=C([O-])C1(C(=O)NCC2=CC=C(OCC[NH+]3CCCC3)C=C2)CC2(CCC2)C1	REAL300004614057	0	58	0.0	-64.08	439.61	10.67	-53.41
CN1N=CC(C(=O)[O-])=C1C(=O)NCC1=CC=C(OCC[NH+]2CCCC2)C=C1	REAL300004614058	0	51	0.0	-76.52	414.45	7.39	-69.13
O=C([O-])C1=COC2=C1NC(C(=O)NCC1=CC=C(OCC[NH+]3CCCC3)C=C1)=C2	REAL300004614059	0	52	0.0	-68.99	423.27	8.31	-60.68
CC1=C(C(=O)[O-])C=CC=C1C(=O)NCC1=CC=C(OCC[NH+]2CCCC2)C=C1	REAL300004614060	0	54	0.0	-82.10	416.91	10.72	-71.38
O=C([O-])C1=CC=C(C=CC(=O)NCC2=CC=C(OCC[NH+]3CCCC3)C=C2)C=N1	REAL300004614061	0	54	0.0	-80.38	437.05	9.57	-70.81
C=C1CCC1(C(=O)[O-])C(=O)NCC1=CC=C(OCC[NH+]2CCCC2)C=C1	REAL300004614062	0	52	0.0	-67.57	406.94	9.63	-57.94
O=C([O-])C1=CSC(C(=O)NCC2=CC=C(OCC[NH+]3CCCC3)C=C2)=C1	REAL300004614063	0	48	0.0	-80.65	399.97	9.17	-71.48
O=C([O-])[C@H]1[C@@H]2CC[C@@H](O2)[C@H]1C(=O)NCC1=CC=C(OCC[NH+]2CCCC2)C=C1	REAL300004614064	0	56	0.0	-81.11	426.90	8.64	-72.47
CC(C)[C@]1(C(=O)NCC2=CC=C(OCC[NH+]3CCCC3)C=C2)C[C@H]1C(=O)[O-]	REAL300004614065	0	57	0.0	-74.06	436.15	10.27	-63.79
CC1=CC(C(=O)[O-])=CC=C1CC(=O)NCC1=CC=C(OCC[NH+]2CCCC2)C=C1	REAL300004614066	0	57	0.0	-87.76	448.13	11.31	-76.45
O=C([O-])C1=CSC(CC(=O)NCC2=CC=C(OCC[NH+]3CCCC3)C=C2)=C1	REAL300004614067	0	51	0.0	-85.04	422.97	9.98	-75.06
CC1(C)[C@H](C(=O)[O-])[C@@H]1C(=O)NCC1=CC=C(OCC[NH+]2CCCC2)C=C1	REAL300004614068	0	54	0.0	-77.98	413.38	9.70	-68.28
COC1=CC=C(OC)C(CN(CCO)C(=O)C[N@@H+]2CCCC(C(=O)[O-])C2)=C1	REAL300004614144	0	55	0.0	-48.79	414.44	6.97	-41.82
COC1=CC=C(OC)C(CN(CCO)C(=O)C[N@H+]2CCCC(C(=O)[O-])C2)=C1	REAL300004614144	1	55	0.0	-52.02	410.27	5.97	-46.05
COCCC(C)(O)CNC(=O)C[N@@H+]1CCCC(C(=O)[O-])C1	REAL300004614307	0	47	0.0	-48.33	350.95	2.41	-45.92
COCCC(C)(O)CNC(=O)C[N@H+]1CCCC(C(=O)[O-])C1	REAL300004614307	1	47	0.0	-46.53	349.81	1.98	-44.55
CCC(CC)C(O)CNC(=O)C[N@@H+]1CCCC(C(=O)[O-])C1	REAL300004614391	0	49	0.0	-46.32	352.47	4.31	-42.01
CCC(CC)C(O)CNC(=O)C[N@H+]1CCCC(C(=O)[O-])C1	REAL300004614391	1	49	0.0	-44.72	353.19	4.18	-40.54
CCC(C)C(C)(O)CNC(=O)C[N@@H+]1CCCC(C(=O)[O-])C1	REAL300004614442	0	49	0.0	-45.88	349.46	4.35	-41.53
CCC(C)C(C)(O)CNC(=O)C[N@H+]1CCCC(C(=O)[O-])C1	REAL300004614442	1	49	0.0	-47.31	356.04	4.67	-42.64
CC(NC(=O)C[N@@H+]1CCCC(C(=O)[O-])C1)C(O)C1=CC=C(F)C=C1	REAL300004614595	0	47	0.0	-53.19	358.87	6.63	-46.56
CC(NC(=O)C[N@H+]1CCCC(C(=O)[O-])C1)C(O)C1=CC=C(F)C=C1	REAL300004614595	1	47	0.0	-50.17	357.32	5.91	-44.26
CCC1C[N@H+](C)CCN1C(=O)C1=CC=CC(OCC(=O)[O-])=C1	REAL300004614673	1	44	0.0	-87.29	333.11	8.20	-79.09
CCC1C[N@@H+](C)CCN1C(=O)C1=CC=CC(OCC(=O)[O-])=C1	REAL300004614673	1	44	0.0	-85.18	332.84	8.18	-77.00
CCOC1=CC(C(=O)N2CC[N@H+](C)CC2CC)=CC=C1OCC(=O)[O-]	REAL300004614674	1	51	0.0	-83.04	383.85	8.86	-74.18
CCOC1=CC(C(=O)N2CC[N@@H+](C)CC2CC)=CC=C1OCC(=O)[O-]	REAL300004614674	1	51	0.0	-82.45	390.23	9.54	-72.91
CCC1C[N@H+](C)CCN1C(=O)CCC1=CC=C(C(=O)[O-])C=C1	REAL300004614675	0	46	0.0	-81.78	343.54	9.35	-72.43
CCC1C[N@@H+](C)CCN1C(=O)CCC1=CC=C(C(=O)[O-])C=C1	REAL300004614675	1	46	0.0	-81.18	350.27	9.80	-71.38
CCC1C[N@H+](C)CCN1C(=O)C=CC1=CC=C(C(=O)[O-])C=C1	REAL300004614676	0	44	0.0	-82.38	337.56	9.50	-72.88
CCC1C[N@@H+](C)CCN1C(=O)C=CC1=CC=C(C(=O)[O-])C=C1	REAL300004614676	1	44	0.0	-82.35	337.62	9.49	-72.86
CCC1C[N@H+](C)CCN1C(=O)CNS(=O)(=O)C1=CC=C(C(=O)[O-])C=C1	REAL300004614677	0	48	0.0	-80.39	382.87	4.66	-75.73
CCC1C[N@@H+](C)CCN1C(=O)CNS(=O)(=O)C1=CC=C(C(=O)[O-])C=C1	REAL300004614677	1	48	0.0	-78.58	383.44	4.69	-73.89
CCC1C[N@H+](C)CCN1C(=O)C1=CC(C(=O)[O-])=CC([N+](=O)[O-])=C1	REAL300004614678	1	42	0.0	-79.56	323.14	8.09	-71.47
CCC1C[N@@H+](C)CCN1C(=O)C1=CC(C(=O)[O-])=CC([N+](=O)[O-])=C1	REAL300004614678	1	42	0.0	-79.45	323.58	8.09	-71.36
CCC1C[N@H+](C)CCN1C(=O)C1=CC=C(N2N=C(C)C(CCC(=O)[O-])=C2C)C=C1	REAL300004614679	1	59	0.0	-83.96	434.80	11.10	-72.86
CCC1C[N@@H+](C)CCN1C(=O)C1=CC=C(N2N=C(C)C(CCC(=O)[O-])=C2C)C=C1	REAL300004614679	1	59	0.0	-80.70	448.06	12.25	-68.45
CCC1C[N@H+](C)CCN1C(=O)C1=CC(C(=O)[O-])=CC([N+](=O)[O-])=C1	REAL300004614680	1	42	0.0	-79.56	323.14	8.09	-71.47
CCC1C[N@@H+](C)CCN1C(=O)C1=CC(C(=O)[O-])=CC([N+](=O)[O-])=C1	REAL300004614680	1	42	0.0	-79.45	323.58	8.09	-71.36
CCC1C[N@H+](C)CCN1C(=O)C1=CC=C(N2N=CC(C(=O)[O-])=C2C)C=C1	REAL300004614681	1	50	0.0	-84.19	370.02	8.98	-75.21
CCC1C[N@@H+](C)CCN1C(=O)C1=CC=C(N2N=CC(C(=O)[O-])=C2C)C=C1	REAL300004614681	1	50	0.0	-84.03	380.89	10.12	-73.91
CCC1C[N@H+](C)CCN1C(=O)CCC1=CC=CC=C1C(=O)[O-]	REAL300004614682	0	46	0.0	-70.43	342.06	9.59	-60.84
CCC1C[N@@H+](C)CCN1C(=O)CCC1=CC=CC=C1C(=O)[O-]	REAL300004614682	1	46	0.0	-70.38	335.10	9.09	-61.29
CCC1C[N@H+](C)CCN1C(=O)C1=CC(C)=C(OCC(=O)[O-])C(C)=C1	REAL300004614683	1	50	0.0	-80.17	377.87	9.77	-70.40
CCC1C[N@@H+](C)CCN1C(=O)C1=CC(C)=C(OCC(=O)[O-])C(C)=C1	REAL300004614683	1	50	0.0	-80.19	377.28	9.74	-70.45
CCC1C[N@H+](C)CCN1C(=O)C1=CC(Br)=CC(C(=O)[O-])=C1	REAL300004614684	1	40	0.0	-80.92	316.30	8.01	-72.91
CCC1C[N@@H+](C)CCN1C(=O)C1=CC(Br)=CC(C(=O)[O-])=C1	REAL300004614684	1	40	0.0	-81.11	315.79	8.00	-73.11
CCC1C[N@H+](C)CCN1C(=O)C1=CC=NC2=C(C(=O)[O-])C=NN21	REAL300004614685	1	42	0.0	-79.31	324.76	7.56	-71.75
CCC1C[N@@H+](C)CCN1C(=O)C1=CC=NC2=C(C(=O)[O-])C=NN21	REAL300004614685	1	42	0.0	-78.57	324.02	7.56	-71.01
CCC1C[N@H+](C)CCN1C(=O)C1=C(CC(=O)[O-])C2=CC=CC=C2N1	REAL300004614686	1	47	0.0	-81.71	346.76	8.71	-73.00
CCC1C[N@@H+](C)CCN1C(=O)C1=C(CC(=O)[O-])C2=CC=CC=C2N1	REAL300004614686	1	47	0.0	-90.59	354.76	9.21	-81.38
CCC1C[N@H+](C)CCN1C(=O)CC1CCCC2=CC=C(C(=O)[O-])C=C21	REAL300004614687	0	53	0.0	-70.02	382.65	11.24	-58.78
CCC1C[N@@H+](C)CCN1C(=O)CC1CCCC2=CC=C(C(=O)[O-])C=C21	REAL300004614687	1	53	0.0	-74.67	376.26	10.74	-63.93
CCC1C[N@H+](C)CCN1C(=O)C1=CC=C(OCC(=O)[O-])C=C1	REAL300004614688	1	44	0.0	-77.92	326.23	7.72	-70.20
CCC1C[N@@H+](C)CCN1C(=O)C1=CC=C(OCC(=O)[O-])C=C1	REAL300004614688	1	44	0.0	-77.89	332.35	8.19	-69.70
CCC1C[N@H+](C)CCN1C(=O)C1=CC=C(C=CC(=O)[O-])C=C1	REAL300004614689	1	44	0.0	-79.69	327.31	8.72	-70.97
CCC1C[N@@H+](C)CCN1C(=O)C1=CC=C(C=CC(=O)[O-])C=C1	REAL300004614689	1	44	0.0	-82.39	334.28	9.19	-73.20
CCC1C[N@H+](C)CCN1C(=O)COCC1=C(C(=O)[O-])N=CO1	REAL300004614690	1	43	0.0	-86.44	336.93	3.93	-82.51
CCC1C[N@@H+](C)CCN1C(=O)COCC1=C(C(=O)[O-])N=CO1	REAL300004614690	1	43	0.0	-86.84	330.31	3.45	-83.39
CCC1C[N@H+](C)CCN1C(=O)CCCN1C=CC(C(=O)[O-])=N1	REAL300004614691	0	46	0.0	-99.71	354.37	7.89	-91.82
CCC1C[N@@H+](C)CCN1C(=O)CCCN1C=CC(C(=O)[O-])=N1	REAL300004614691	1	46	0.0	-100.15	347.24	7.38	-92.77
CCC1C[N@H+](C)CCN1C(=O)[C@@H]1C2C=CC(CC2)[C@@H]1C(=O)[O-]	REAL300004614692	0	48	0.0	-64.03	333.08	9.48	-54.55
CCC1C[N@@H+](C)CCN1C(=O)[C@@H]1C2C=CC(CC2)[C@@H]1C(=O)[O-]	REAL300004614692	1	48	0.0	-52.56	326.27	9.42	-43.14
CCC1C[N@H+](C)CCN1C(=O)C1=C(CC(=O)[O-])C2=CC=CC=C2N1	REAL300004614693	1	47	0.0	-81.71	346.76	8.71	-73.00
CCC1C[N@@H+](C)CCN1C(=O)C1=C(CC(=O)[O-])C2=CC=CC=C2N1	REAL300004614693	1	47	0.0	-90.59	354.76	9.21	-81.38
CCC1C[N@H+](C)CCN1C(=O)CN1C=C(C(=O)[O-])C2=CC=CC=C21	REAL300004614694	0	47	0.0	-102.35	366.06	11.04	-91.31
CCC1C[N@@H+](C)CCN1C(=O)CN1C=C(C(=O)[O-])C2=CC=CC=C21	REAL300004614694	1	47	0.0	-98.72	362.70	10.42	-88.30
CCC1C[N@H+](C)CCN1C(=O)C1=CC=C(C(=O)[O-])C=C1Cl	REAL300004614695	1	40	0.0	-74.67	323.02	9.06	-65.61
CCC1C[N@@H+](C)CCN1C(=O)C1=CC=C(C(=O)[O-])C=C1Cl	REAL300004614695	1	40	0.0	-76.60	308.94	7.92	-68.68
CCC1C[N@H+](C)CCN1C(=O)C1=CC(OC)=CC(C(=O)[O-])=N1	REAL300004614696	1	43	0.0	-55.90	332.94	6.95	-48.95
CCC1C[N@@H+](C)CCN1C(=O)C1=CC(OC)=CC(C(=O)[O-])=N1	REAL300004614696	1	43	0.0	-54.02	329.24	6.37	-47.65
CCC1C[N@H+](C)CCN1C(=O)C1=CC=C(CCC(=O)[O-])C=C1	REAL300004614697	1	46	0.0	-77.80	338.57	9.00	-68.80
CCC1C[N@@H+](C)CCN1C(=O)C1=CC=C(CCC(=O)[O-])C=C1	REAL300004614697	1	46	0.0	-77.29	345.76	9.48	-67.81
CCC1C[N@H+](C)CCN1C(=O)C1CC2(C1)C(C(=O)[O-])C2(F)F	REAL300004614698	0	44	0.0	-64.69	336.78	8.76	-55.93
CCC1C[N@@H+](C)CCN1C(=O)C1CC2(C1)C(C(=O)[O-])C2(F)F	REAL300004614698	1	44	0.0	-89.90	338.04	8.82	-81.08
CCC1C[N@H+](C)CCN1C(=O)C1=CC(OC)=CC(C(=O)[O-])=C1Cl	REAL300004614700	1	44	0.0	-80.38	341.36	7.61	-72.77
CCC1C[N@@H+](C)CCN1C(=O)C1=CC(OC)=CC(C(=O)[O-])=C1Cl	REAL300004614700	1	44	0.0	-80.55	340.85	7.60	-72.95
CCC1C[N@H+](C)CCN1C(=O)C1=CC2=C(C(=O)[O-])C=CC=C2S1	REAL300004614701	1	43	0.0	-85.33	337.89	9.29	-76.04
CCC1C[N@@H+](C)CCN1C(=O)C1=CC2=C(C(=O)[O-])C=CC=C2S1	REAL300004614701	1	43	0.0	-88.29	336.81	9.20	-79.09
CCC1C[N@H+](C)CCN1C(=O)CCC1=CC=CN=C1C(=O)[O-]	REAL300004614702	0	45	0.0	-80.06	337.90	7.80	-72.26
CCC1C[N@@H+](C)CCN1C(=O)CCC1=CC=CN=C1C(=O)[O-]	REAL300004614702	1	45	0.0	-73.67	330.60	7.33	-66.34
CCC1C[N@H+](C)CCN1C(=O)/C=C/C1=CC=C(C(=O)[O-])C=C1	REAL300004614703	0	44	0.0	-83.19	341.54	10.10	-73.09
CCC1C[N@@H+](C)CCN1C(=O)/C=C/C1=CC=C(C(=O)[O-])C=C1	REAL300004614703	1	44	0.0	-82.25	337.98	9.49	-72.76
CCC1C[N@H+](C)CCN1C(=O)C1=CC2=C(N1)C(C(=O)[O-])=CS2	REAL300004614704	1	41	0.0	-67.14	330.08	8.13	-59.01
CCC1C[N@@H+](C)CCN1C(=O)C1=CC2=C(N1)C(C(=O)[O-])=CS2	REAL300004614704	1	41	0.0	-66.74	319.79	7.00	-59.74
CCC1C[N@H+](C)CCN1C(=O)C1=CC2=C(C=C(C(=O)[O-])S2)N1	REAL300004614705	1	41	0.0	-79.79	326.79	7.64	-72.15
CCC1C[N@@H+](C)CCN1C(=O)C1=CC2=C(C=C(C(=O)[O-])S2)N1	REAL300004614705	1	41	0.0	-80.30	320.00	7.13	-73.17
CCC1C[N@H+](C)CCN1C(=O)C1=CC2=C(N1)C(C(=O)[O-])=CO2	REAL300004614706	1	41	0.0	-68.24	318.43	6.64	-61.60
CCC1C[N@@H+](C)CCN1C(=O)C1=CC2=C(N1)C(C(=O)[O-])=CO2	REAL300004614706	1	41	0.0	-67.79	317.50	6.69	-61.10
CCC1C[N@H+](C)CCN1C(=O)C=CC1=CC=C(C(=O)[O-])N=C1	REAL300004614707	0	43	0.0	-82.88	333.33	7.73	-75.15
CCC1C[N@@H+](C)CCN1C(=O)C=CC1=CC=C(C(=O)[O-])N=C1	REAL300004614707	1	43	0.0	-83.39	326.12	7.22	-76.17
CCC1C[N@H+](C)CCN1C(=O)C1=CC=CC2=C(C(=O)[O-])C=CC=C12	REAL300004614708	0	46	0.0	-81.66	335.95	9.52	-72.14
CCC1C[N@@H+](C)CCN1C(=O)C1=CC=CC2=C(C(=O)[O-])C=CC=C12	REAL300004614708	1	46	0.0	-82.11	336.74	9.60	-72.51
CCC1C[N@H+](C)CCN1C(=O)CC1=CC=C(C(=O)[O-])C=C1C	REAL300004614709	0	46	0.0	-93.62	339.27	9.05	-84.57
CCC1C[N@@H+](C)CCN1C(=O)CC1=CC=C(C(=O)[O-])C=C1C	REAL300004614709	1	46	0.0	-93.82	349.84	10.15	-83.67
CCC1C[N@H+](C)CCN1C(=O)CC1=CC=C(C(=O)[O-])C(F)=C1	REAL300004614710	0	43	0.0	-95.03	326.18	8.51	-86.52
CCC1C[N@@H+](C)CCN1C(=O)CC1=CC=C(C(=O)[O-])C(F)=C1	REAL300004614710	1	43	0.0	-94.54	326.67	8.54	-86.00
CCC1C[N@H+](C)CCN1C(=O)C1=C2CCCCC2=C(C(=O)[O-])S1	REAL300004614711	1	47	0.0	-73.48	358.21	10.14	-63.34
CCC1C[N@@H+](C)CCN1C(=O)C1=C2CCCCC2=C(C(=O)[O-])S1	REAL300004614711	1	47	0.0	-71.44	356.33	9.68	-61.76
CC1CC(NC(=O)C2=CC=CC(OCC(=O)[O-])=C2)CC[N@@H+]1C	REAL300004614712	0	44	0.0	-80.40	336.70	7.09	-73.31
CC1CC(NC(=O)C2=CC=CC(OCC(=O)[O-])=C2)CC[N@H+]1C	REAL300004614712	1	44	0.0	-79.79	343.98	7.49	-72.30
CC1CC(NC(=O)C2CCCN2S(=O)(=O)C2=CC=C(C(=O)[O-])O2)CC[N@@H+]1C	REAL300004614713	0	52	0.0	-73.25	405.67	5.32	-67.93
CC1CC(NC(=O)C2CCCN2S(=O)(=O)C2=CC=C(C(=O)[O-])O2)CC[N@H+]1C	REAL300004614713	1	52	0.0	-78.56	410.05	5.48	-73.08
CC1CC(NC(=O)C2=CC=CC=C2SCC2=C(C(=O)[O-])C=CO2)CC[N@@H+]1C	REAL300004614714	0	51	0.0	-82.39	401.90	9.85	-72.54
CC1CC(NC(=O)C2=CC=CC=C2SCC2=C(C(=O)[O-])C=CO2)CC[N@H+]1C	REAL300004614714	1	51	0.0	-83.71	401.88	9.86	-73.85
CC(SC1=CC=CC=C1C(=O)NC1CC[N@H+](C)C(C)C1)C(=O)[O-]	REAL300004614715	0	47	0.0	-78.24	360.44	8.67	-69.57
CC(SC1=CC=CC=C1C(=O)NC1CC[N@@H+](C)C(C)C1)C(=O)[O-]	REAL300004614715	1	47	0.0	-80.10	358.94	8.60	-71.50
CCOC1=CC(C(=O)NC2CC[N@H+](C)C(C)C2)=CC=C1OCC(=O)[O-]	REAL300004614716	0	51	0.0	-80.73	387.90	7.87	-72.86
CCOC1=CC(C(=O)NC2CC[N@@H+](C)C(C)C2)=CC=C1OCC(=O)[O-]	REAL300004614716	1	51	0.0	-79.46	394.97	8.18	-71.28
CC1CC(NC(=O)CCC2=CC=C(C(=O)[O-])C=C2)CC[N@@H+]1C	REAL300004614717	0	46	0.0	-78.50	351.67	8.30	-70.20
CC1CC(NC(=O)CCC2=CC=C(C(=O)[O-])C=C2)CC[N@H+]1C	REAL300004614717	1	46	0.0	-77.97	358.97	8.69	-69.28
CC1CC(NC(=O)C=CC2=CC=C(C(=O)[O-])C=C2)CC[N@@H+]1C	REAL300004614718	0	44	0.0	-79.10	340.34	8.09	-71.01
CC1CC(NC(=O)C=CC2=CC=C(C(=O)[O-])C=C2)CC[N@H+]1C	REAL300004614718	1	44	0.0	-77.85	347.42	8.40	-69.45
CC1CC(NC(=O)CNS(=O)(=O)C2=CC=C(C(=O)[O-])C=C2)CC[N@@H+]1C	REAL300004614719	0	48	0.0	-77.02	384.55	3.28	-73.74
CC1CC(NC(=O)CNS(=O)(=O)C2=CC=C(C(=O)[O-])C=C2)CC[N@H+]1C	REAL300004614719	1	48	0.0	-76.77	391.63	3.60	-73.17
CC1CC(NC(=O)C2=CC(C(=O)[O-])=CC([N+](=O)[O-])=C2)CC[N@@H+]1C	REAL300004614720	0	42	0.0	-62.69	333.78	7.50	-55.19
CC1CC(NC(=O)C2=CC(C(=O)[O-])=CC([N+](=O)[O-])=C2)CC[N@H+]1C	REAL300004614720	1	42	0.0	-74.20	341.06	7.88	-66.32
CC1=NN(C2=CC=C(C(=O)NC3CC[N@H+](C)C(C)C3)C=C2)C(C)=C1CCC(=O)[O-]	REAL300004614721	0	59	0.0	-80.53	445.69	10.56	-69.97
CC1=NN(C2=CC=C(C(=O)NC3CC[N@@H+](C)C(C)C3)C=C2)C(C)=C1CCC(=O)[O-]	REAL300004614721	1	59	0.0	-77.04	453.86	10.91	-66.13
CC1CC(NC(=O)C2=CC(C(=O)[O-])=CC([N+](=O)[O-])=C2)CC[N@@H+]1C	REAL300004614722	0	42	0.0	-62.69	333.78	7.50	-55.19
CC1CC(NC(=O)C2=CC(C(=O)[O-])=CC([N+](=O)[O-])=C2)CC[N@H+]1C	REAL300004614722	1	42	0.0	-74.20	341.06	7.88	-66.32
CC1=C(C(=O)[O-])C=NN1C1=CC=C(C(=O)NC2CC[N@H+](C)C(C)C2)C=C1	REAL300004614723	0	50	0.0	-80.90	380.78	8.46	-72.44
CC1=C(C(=O)[O-])C=NN1C1=CC=C(C(=O)NC2CC[N@@H+](C)C(C)C2)C=C1	REAL300004614723	1	50	0.0	-78.56	387.85	8.78	-69.78
CC1CC(NC(=O)C2=CC(C(=O)[O-])=NN2C2=CC=CC=C2)CC[N@@H+]1C	REAL300004614724	0	47	0.0	-77.76	364.06	7.91	-69.85
CC1CC(NC(=O)C2=CC(C(=O)[O-])=NN2C2=CC=CC=C2)CC[N@H+]1C	REAL300004614724	1	47	0.0	-77.14	370.95	8.25	-68.89
CC1CC(NC(=O)CCC2=CC=CC=C2C(=O)[O-])CC[N@@H+]1C	REAL300004614725	0	46	0.0	-73.11	343.29	8.12	-64.99
CC1CC(NC(=O)CCC2=CC=CC=C2C(=O)[O-])CC[N@H+]1C	REAL300004614725	1	46	0.0	-65.09	346.07	8.78	-56.31
CC1=CC(C(=O)NC2CC[N@H+](C)C(C)C2)=CC(C)=C1OCC(=O)[O-]	REAL300004614726	0	50	0.0	-77.62	380.96	8.75	-68.87
CC1=CC(C(=O)NC2CC[N@@H+](C)C(C)C2)=CC(C)=C1OCC(=O)[O-]	REAL300004614726	1	50	0.0	-76.88	380.69	8.66	-68.22
CC1CC(NC(=O)C2=CC(Br)=CC(C(=O)[O-])=C2)CC[N@@H+]1C	REAL300004614727	0	40	0.0	-77.69	327.11	7.51	-70.18
CC1CC(NC(=O)C2=CC(Br)=CC(C(=O)[O-])=C2)CC[N@H+]1C	REAL300004614727	1	40	0.0	-77.71	327.11	7.51	-70.20
CC1CC(NC(=O)C2=CC=CC=C2C2=CC=CC=C2C(=O)[O-])CC[N@@H+]1C	REAL300004614728	0	50	0.0	-74.79	371.90	10.26	-64.53
CC1CC(NC(=O)C2=CC=CC=C2C2=CC=CC=C2C(=O)[O-])CC[N@H+]1C	REAL300004614728	1	50	0.0	-68.77	378.97	10.58	-58.19
CC1CC(NC(=O)C23CCC(C(=O)[O-])(CC2)CC3)CC[N@@H+]1C	REAL300004614729	0	50	0.0	-76.84	352.49	8.46	-68.38
CC1CC(NC(=O)C23CCC(C(=O)[O-])(CC2)CC3)CC[N@H+]1C	REAL300004614729	1	50	0.0	-77.29	349.39	7.81	-69.48
CC1CC(NC(=O)C2=CC=NC3=C(C(=O)[O-])C=NN32)CC[N@@H+]1C	REAL300004614730	0	42	0.0	-77.62	327.46	6.12	-71.50
CC1CC(NC(=O)C2=CC=NC3=C(C(=O)[O-])C=NN32)CC[N@H+]1C	REAL300004614730	1	42	0.0	-77.61	327.45	6.13	-71.48
CC1CC(NC(=O)C2=C(CC(=O)[O-])C3=CC=CC=C3N2)CC[N@@H+]1C	REAL300004614731	0	47	0.0	-81.40	357.75	7.53	-73.87
CC1CC(NC(=O)C2=C(CC(=O)[O-])C3=CC=CC=C3N2)CC[N@H+]1C	REAL300004614731	1	47	0.0	-81.33	357.73	7.54	-73.79
CC1CC(NC(=O)CC2CCCC3=CC=C(C(=O)[O-])C=C32)CC[N@@H+]1C	REAL300004614732	0	53	0.0	-72.58	384.46	9.73	-62.85
CC1CC(NC(=O)CC2CCCC3=CC=C(C(=O)[O-])C=C32)CC[N@H+]1C	REAL300004614732	1	53	0.0	-73.36	387.83	10.45	-62.91
CC1CC(NC(=O)C2=CC=C(OCC(=O)[O-])C=C2)CC[N@@H+]1C	REAL300004614733	0	44	0.0	-75.20	336.83	7.20	-68.00
CC1CC(NC(=O)C2=CC=C(OCC(=O)[O-])C=C2)CC[N@H+]1C	REAL300004614733	1	44	0.0	-73.87	343.90	7.51	-66.36
CC1CC(NC(=O)C2CC(C(=O)[O-])=NN2C2=CC=CC=C2)CC[N@@H+]1C	REAL300004614734	0	49	0.0	-84.87	374.01	7.46	-77.41
CC1CC(NC(=O)C2CC(C(=O)[O-])=NN2C2=CC=CC=C2)CC[N@H+]1C	REAL300004614734	1	49	0.0	-79.25	377.05	8.12	-71.13
CC1CC(NC(=O)C2=CC=C(C=CC(=O)[O-])C=C2)CC[N@@H+]1C	REAL300004614735	0	44	0.0	-76.98	337.90	8.19	-68.79
CC1CC(NC(=O)C2=CC=C(C=CC(=O)[O-])C=C2)CC[N@H+]1C	REAL300004614735	1	44	0.0	-75.70	344.98	8.51	-67.19
CC1CC(NC(=O)C2=CC=CC=C2CCC(=O)[O-])CC[N@@H+]1C	REAL300004614736	0	46	0.0	-77.63	340.62	8.36	-69.27
CC1CC(NC(=O)C2=CC=CC=C2CCC(=O)[O-])CC[N@H+]1C	REAL300004614736	1	46	0.0	-77.60	340.29	8.33	-69.27
CC1CC(NC(=O)COCC2=C(C(=O)[O-])N=CO2)CC[N@@H+]1C	REAL300004614737	0	43	0.0	-81.74	338.37	2.55	-79.19
CC1CC(NC(=O)COCC2=C(C(=O)[O-])N=CO2)CC[N@H+]1C	REAL300004614737	1	43	0.0	-81.31	345.68	2.95	-78.36
CC1CC(NC(=O)CCCN2C=CC(C(=O)[O-])=N2)CC[N@@H+]1C	REAL300004614738	0	46	0.0	-92.14	355.51	6.43	-85.71
CC1CC(NC(=O)CCCN2C=CC(C(=O)[O-])=N2)CC[N@H+]1C	REAL300004614738	1	46	0.0	-91.32	362.59	6.74	-84.58
CC1CC(NC(=O)[C@@H]2C3C=CC(CC3)[C@@H]2C(=O)[O-])CC[N@@H+]1C	REAL300004614739	0	48	0.0	-59.08	344.26	8.37	-50.71
CC1CC(NC(=O)[C@@H]2C3C=CC(CC3)[C@@H]2C(=O)[O-])CC[N@H+]1C	REAL300004614739	1	48	0.0	-59.75	336.99	7.95	-51.80
CC1CC(NC(=O)C2(C(=O)[O-])CC2C2=CC=CC=C2)CC[N@@H+]1C	REAL300004614740	0	47	0.0	-56.68	345.64	8.86	-47.82
CC1CC(NC(=O)C2(C(=O)[O-])CC2C2=CC=CC=C2)CC[N@H+]1C	REAL300004614740	1	47	0.0	-58.09	352.86	9.26	-48.83
CC1CC(NC(=O)C2=C(CC(=O)[O-])C3=CC=CC=C3N2)CC[N@@H+]1C	REAL300004614741	0	47	0.0	-81.40	357.75	7.53	-73.87
CC1CC(NC(=O)C2=C(CC(=O)[O-])C3=CC=CC=C3N2)CC[N@H+]1C	REAL300004614741	1	47	0.0	-81.33	357.73	7.54	-73.79
CC1CC(NC(=O)CN2C=C(C(=O)[O-])C3=CC=CC=C32)CC[N@@H+]1C	REAL300004614742	0	47	0.0	-92.88	363.64	8.94	-83.94
CC1CC(NC(=O)CN2C=C(C(=O)[O-])C3=CC=CC=C32)CC[N@H+]1C	REAL300004614742	1	47	0.0	-94.21	363.84	9.02	-85.19
CC1CC(NC(=O)C2=CC=C(C(=O)[O-])C=C2Cl)CC[N@@H+]1C	REAL300004614743	0	40	0.0	-73.52	318.08	7.33	-66.19
CC1CC(NC(=O)C2=CC=C(C(=O)[O-])C=C2Cl)CC[N@H+]1C	REAL300004614743	1	40	0.0	-73.54	318.07	7.34	-66.20
COC1=CC(C(=O)[O-])=NC(C(=O)NC2CC[N@H+](C)C(C)C2)=C1	REAL300004614744	0	43	0.0	-62.24	333.44	4.42	-57.82
COC1=CC(C(=O)[O-])=NC(C(=O)NC2CC[N@@H+](C)C(C)C2)=C1	REAL300004614744	1	43	0.0	-61.61	340.75	4.81	-56.80
CC1CC(NC(=O)C2=CC=C(CCC(=O)[O-])C=C2)CC[N@@H+]1C	REAL300004614745	0	46	0.0	-73.59	349.19	8.40	-65.19
CC1CC(NC(=O)C2=CC=C(CCC(=O)[O-])C=C2)CC[N@H+]1C	REAL300004614745	1	46	0.0	-73.24	356.48	8.79	-64.45
CC1CC(NC(=O)C2CC3(C2)C(C(=O)[O-])C3(F)F)CC[N@@H+]1C	REAL300004614746	0	44	0.0	-65.54	339.70	7.31	-58.23
CC1CC(NC(=O)C2CC3(C2)C(C(=O)[O-])C3(F)F)CC[N@H+]1C	REAL300004614746	1	44	0.0	-69.09	348.68	7.75	-61.34
CC1CC(NC(=O)C2=CC3=C(SC(C(=O)[O-])=C3)S2)CC[N@@H+]1C	REAL300004614747	0	40	0.0	-75.58	335.41	7.41	-68.17
CC1CC(NC(=O)C2=CC3=C(SC(C(=O)[O-])=C3)S2)CC[N@H+]1C	REAL300004614747	1	40	0.0	-75.55	335.39	7.40	-68.15
COC1=CC(C(=O)[O-])=C(Cl)C(C(=O)NC2CC[N@H+](C)C(C)C2)=C1	REAL300004614748	0	44	0.0	-76.70	343.31	6.51	-70.19
COC1=CC(C(=O)[O-])=C(Cl)C(C(=O)NC2CC[N@@H+](C)C(C)C2)=C1	REAL300004614748	1	44	0.0	-78.01	346.63	7.25	-70.76
CC1=C(C(=O)[O-])C=CC(F)=C1C(=O)NC1CC[N@H+](C)C(C)C1	REAL300004614749	0	43	0.0	-67.13	329.56	7.11	-60.02
CC1=C(C(=O)[O-])C=CC(F)=C1C(=O)NC1CC[N@@H+](C)C(C)C1	REAL300004614749	1	43	0.0	-66.82	329.52	7.11	-59.71
CC1CC(NC(=O)C2=CC3=C(C(=O)[O-])C=CC=C3S2)CC[N@@H+]1C	REAL300004614750	0	43	0.0	-82.11	340.77	8.10	-74.01
CC1CC(NC(=O)C2=CC3=C(C(=O)[O-])C=CC=C3S2)CC[N@H+]1C	REAL300004614750	1	43	0.0	-82.09	340.75	8.10	-73.99
CC1CC(NC(=O)CCC2=CC=CN=C2C(=O)[O-])CC[N@@H+]1C	REAL300004614751	0	45	0.0	-75.14	339.46	6.35	-68.79
CC1CC(NC(=O)CCC2=CC=CN=C2C(=O)[O-])CC[N@H+]1C	REAL300004614751	1	45	0.0	-70.77	342.56	7.02	-63.75
CC1CC(NC(=O)/C=C/C2=CC=C(C(=O)[O-])C=C2)CC[N@@H+]1C	REAL300004614752	0	44	0.0	-78.42	340.13	8.01	-70.41
CC1CC(NC(=O)/C=C/C2=CC=C(C(=O)[O-])C=C2)CC[N@H+]1C	REAL300004614752	1	44	0.0	-78.34	340.10	8.01	-70.33
CC1CC(NC(=O)C2=CC3=C(N2)C(C(=O)[O-])=CS3)CC[N@@H+]1C	REAL300004614753	0	41	0.0	-66.77	330.77	5.84	-60.93
CC1CC(NC(=O)C2=CC3=C(N2)C(C(=O)[O-])=CS3)CC[N@H+]1C	REAL300004614753	1	41	0.0	-66.74	330.75	5.84	-60.90
CC1CC(NC(=O)C2=CC3=C(C=C(C(=O)[O-])S3)N2)CC[N@@H+]1C	REAL300004614754	0	41	0.0	-76.42	330.96	5.98	-70.44
CC1CC(NC(=O)C2=CC3=C(C=C(C(=O)[O-])S3)N2)CC[N@H+]1C	REAL300004614754	1	41	0.0	-76.36	330.94	5.97	-70.39
CC1CC(NC(=O)C2=CC3=C(N2)C(C(=O)[O-])=CO3)CC[N@@H+]1C	REAL300004614755	0	41	0.0	-68.21	322.15	4.97	-63.24
CC1CC(NC(=O)C2=CC3=C(N2)C(C(=O)[O-])=CO3)CC[N@H+]1C	REAL300004614755	1	41	0.0	-68.17	322.12	4.97	-63.20
CC1CC(NC(=O)C=CC2=CC=C(C(=O)[O-])N=C2)CC[N@@H+]1C	REAL300004614756	0	43	0.0	-79.87	335.90	6.23	-73.64
CC1CC(NC(=O)C=CC2=CC=C(C(=O)[O-])N=C2)CC[N@H+]1C	REAL300004614756	1	43	0.0	-79.36	343.20	6.62	-72.74
CC1CC(NC(=O)C2=CC=CC3=C(C(=O)[O-])C=CC=C23)CC[N@@H+]1C	REAL300004614757	0	46	0.0	-81.21	341.61	8.89	-72.32
CC1CC(NC(=O)C2=CC=CC3=C(C(=O)[O-])C=CC=C23)CC[N@H+]1C	REAL300004614757	1	46	0.0	-81.22	341.59	8.90	-72.32
CC1=CC(C(=O)[O-])=CC=C1CC(=O)NC1CC[N@H+](C)C(C)C1	REAL300004614758	0	46	0.0	-86.24	347.20	8.04	-78.20
CC1=CC(C(=O)[O-])=CC=C1CC(=O)NC1CC[N@@H+](C)C(C)C1	REAL300004614758	1	46	0.0	-85.04	354.67	8.39	-76.65
CC1CC(NC(=O)CC2=CC=C(C(=O)[O-])C(F)=C2)CC[N@@H+]1C	REAL300004614759	0	43	0.0	-86.34	334.83	7.51	-78.83
CC1CC(NC(=O)CC2=CC=C(C(=O)[O-])C(F)=C2)CC[N@H+]1C	REAL300004614759	1	43	0.0	-86.60	334.81	7.51	-79.09
CC1CC(NC(=O)C2=C3CCCCC3=C(C(=O)[O-])S2)CC[N@@H+]1C	REAL300004614760	0	47	0.0	-69.56	354.61	8.35	-61.21
CC1CC(NC(=O)C2=C3CCCCC3=C(C(=O)[O-])S2)CC[N@H+]1C	REAL300004614760	1	47	0.0	-69.60	354.59	8.35	-61.25
CC1CC(NC(=O)C23CCC(C(=O)[O-])(CC2)CC3)CC[N@@H+]1C	REAL300004614761	0	50	0.0	-76.84	352.49	8.46	-68.38
CC1CC(NC(=O)C23CCC(C(=O)[O-])(CC2)CC3)CC[N@H+]1C	REAL300004614761	1	50	0.0	-77.29	349.39	7.81	-69.48
CN1CC[N@H+](C)CC1CNC(=O)C1=CC=CC(OCC(=O)[O-])=C1	REAL300004614762	0	46	0.0	-86.04	351.69	5.05	-80.99
CN1CC[N@@H+](C)CC1CNC(=O)C1=CC=CC(OCC(=O)[O-])=C1	REAL300004614762	1	46	0.0	-85.16	359.13	5.49	-79.67
CC(SC1=CC=CC=C1C(=O)NCC1C[N@H+](C)CCN1C)C(=O)[O-]	REAL300004614763	0	49	0.0	-85.39	373.42	6.63	-78.76
CC(SC1=CC=CC=C1C(=O)NCC1C[N@@H+](C)CCN1C)C(=O)[O-]	REAL300004614763	1	49	0.0	-86.77	380.88	7.00	-79.77
CCOC1=CC(C(=O)NCC2C[N@H+](C)CCN2C)=CC=C1OCC(=O)[O-]	REAL300004614764	0	53	0.0	-80.84	410.22	6.29	-74.55
CCOC1=CC(C(=O)NCC2C[N@@H+](C)CCN2C)=CC=C1OCC(=O)[O-]	REAL300004614764	1	53	0.0	-82.67	402.68	5.73	-76.94
CN1CC[N@H+](C)CC1CNC(=O)CCC1=CC=C(C(=O)[O-])C=C1	REAL300004614765	0	48	0.0	-80.38	366.85	6.37	-74.01
CN1CC[N@@H+](C)CC1CNC(=O)CCC1=CC=C(C(=O)[O-])C=C1	REAL300004614765	1	48	0.0	-79.65	374.28	6.82	-72.83
CN1CC[N@H+](C)CC1CNC(=O)C=CC1=CC=C(C(=O)[O-])C=C1	REAL300004614766	0	46	0.0	-81.37	355.13	5.96	-75.41
CN1CC[N@@H+](C)CC1CNC(=O)C=CC1=CC=C(C(=O)[O-])C=C1	REAL300004614766	1	46	0.0	-80.55	355.30	6.07	-74.48
CN1CC[N@H+](C)CC1CNC(=O)CNS(=O)(=O)C1=CC=C(C(=O)[O-])C=C1	REAL300004614767	0	50	0.0	-76.05	406.94	1.72	-74.33
CN1CC[N@@H+](C)CC1CNC(=O)CNS(=O)(=O)C1=CC=C(C(=O)[O-])C=C1	REAL300004614767	1	50	0.0	-79.27	406.77	1.60	-77.67
CN1CC[N@H+](C)CC1CNC(=O)C1=CC(C(=O)[O-])=CC([N+](=O)[O-])=C1	REAL300004614768	0	44	0.0	-60.71	356.38	6.00	-54.71
CN1CC[N@@H+](C)CC1CNC(=O)C1=CC(C(=O)[O-])=CC([N+](=O)[O-])=C1	REAL300004614768	1	44	0.0	-78.31	356.21	5.88	-72.43
CN1CC[N@H+](C)CC1CNC(=O)C1=CC(C(=O)[O-])=CC([N+](=O)[O-])=C1	REAL300004614769	0	44	0.0	-60.71	356.38	6.00	-54.71
CN1CC[N@@H+](C)CC1CNC(=O)C1=CC(C(=O)[O-])=CC([N+](=O)[O-])=C1	REAL300004614769	1	44	0.0	-78.31	356.21	5.88	-72.43
CC1=C(C(=O)[O-])C=NN1C1=CC=C(C(=O)NCC2C[N@@H+](C)CCN2C)C=C1	REAL300004614770	0	52	0.0	-82.51	395.78	6.44	-76.07
CC1=C(C(=O)[O-])C=NN1C1=CC=C(C(=O)NCC2C[N@H+](C)CCN2C)C=C1	REAL300004614770	1	52	0.0	-82.58	403.05	6.78	-75.80
CN1CC[N@H+](C)CC1CNC(=O)C1=CC(C(=O)[O-])=NN1C1=CC=CC=C1	REAL300004614771	0	49	0.0	-75.02	378.46	5.87	-69.15
CN1CC[N@@H+](C)CC1CNC(=O)C1=CC(C(=O)[O-])=NN1C1=CC=CC=C1	REAL300004614771	1	49	0.0	-75.15	386.07	6.35	-68.80
CN1CC[N@H+](C)CC1CNC(=O)CCC1=CC=CC=C1C(=O)[O-]	REAL300004614772	0	48	0.0	-69.82	365.14	6.45	-63.37
CN1CC[N@@H+](C)CC1CNC(=O)CCC1=CC=CC=C1C(=O)[O-]	REAL300004614772	1	48	0.0	-76.24	357.46	5.98	-70.26
CC1=CC(C(=O)NCC2C[N@@H+](C)CCN2C)=CC(C)=C1OCC(=O)[O-]	REAL300004614773	0	52	0.0	-78.92	395.89	6.71	-72.21
CC1=CC(C(=O)NCC2C[N@H+](C)CCN2C)=CC(C)=C1OCC(=O)[O-]	REAL300004614773	1	52	0.0	-79.14	403.15	7.05	-72.09
CN1CC[N@H+](C)CC1CNC(=O)CC1=CC=CC(C(=O)[O-])=C1	REAL300004614774	0	45	0.0	-87.56	352.81	6.00	-81.56
CN1CC[N@@H+](C)CC1CNC(=O)CC1=CC=CC(C(=O)[O-])=C1	REAL300004614774	1	45	0.0	-88.39	345.46	5.55	-82.84
CN1CC[N@H+](C)CC1CNC(=O)C1=CC=C(C(=O)[O-])C=C1F	REAL300004614775	0	42	0.0	-76.91	325.31	4.96	-71.95
CN1CC[N@@H+](C)CC1CNC(=O)C1=CC=C(C(=O)[O-])C=C1F	REAL300004614775	1	42	0.0	-76.92	325.30	4.96	-71.96
CN1CC[N@H+](C)CC1CNC(=O)CC1=CC=C(C(=O)[O-])C=C1	REAL300004614776	0	45	0.0	-87.64	352.89	6.02	-81.62
CN1CC[N@@H+](C)CC1CNC(=O)CC1=CC=C(C(=O)[O-])C=C1	REAL300004614776	1	45	0.0	-88.43	345.45	5.56	-82.87
CC1=NC(C(=O)NCC2C[N@@H+](C)CCN2C)=CC=C1C(=O)[O-]	REAL300004614777	0	44	0.0	-66.09	341.70	4.15	-61.94
CC1=NC(C(=O)NCC2C[N@H+](C)CCN2C)=CC=C1C(=O)[O-]	REAL300004614777	1	44	0.0	-67.24	333.83	3.51	-63.73
CN1CC[N@H+](C)CC1CNC(=O)C1=CC(Br)=CC(C(=O)[O-])=C1	REAL300004614778	0	42	0.0	-79.15	349.50	5.94	-73.21
CN1CC[N@@H+](C)CC1CNC(=O)C1=CC(Br)=CC(C(=O)[O-])=C1	REAL300004614778	1	42	0.0	-80.41	349.33	5.82	-74.59
CN1CC[N@H+](C)CC1CNC(=O)C1=CC=CC(CC(=O)[O-])=C1	REAL300004614779	0	45	0.0	-81.46	342.79	5.53	-75.93
CN1CC[N@@H+](C)CC1CNC(=O)C1=CC=CC(CC(=O)[O-])=C1	REAL300004614779	1	45	0.0	-80.62	350.23	5.98	-74.64
CN1CC[N@H+](C)CC1CNC(=O)C1=CC=CC=C1C1=CC=CC=C1C(=O)[O-]	REAL300004614780	0	52	0.0	-80.31	394.28	8.70	-71.61
CN1CC[N@@H+](C)CC1CNC(=O)C1=CC=CC=C1C1=CC=CC=C1C(=O)[O-]	REAL300004614780	1	52	0.0	-71.28	394.12	8.74	-62.54
CC1=COC(CC(=O)[O-])=C1C(=O)NCC1C[N@@H+](C)CCN1C	REAL300004614781	0	45	0.0	-74.55	357.52	4.87	-69.68
CC1=COC(CC(=O)[O-])=C1C(=O)NCC1C[N@H+](C)CCN1C	REAL300004614781	1	45	0.0	-52.34	357.42	4.85	-47.49
CN1CC[N@H+](C)CC1CNC(=O)CC1CCC(C(=O)[O-])CC1	REAL300004614782	0	51	0.0	-84.03	365.40	5.69	-78.34
CN1CC[N@@H+](C)CC1CNC(=O)CC1CCC(C(=O)[O-])CC1	REAL300004614782	1	51	0.0	-67.54	357.24	5.55	-61.99
CN1CC[N@H+](C)CC1CNC(=O)C12CCC(C(=O)[O-])(CC1)C2	REAL300004614783	0	49	0.0	-84.77	362.32	5.72	-79.05
CN1CC[N@@H+](C)CC1CNC(=O)C12CCC(C(=O)[O-])(CC1)C2	REAL300004614783	1	49	0.0	-85.90	362.01	5.61	-80.29
CN1CC[N@H+](C)CC1CNC(=O)C12CCC(C(=O)[O-])(CC1)CC2	REAL300004614784	0	52	0.0	-78.27	371.53	6.12	-72.15
CN1CC[N@@H+](C)CC1CNC(=O)C12CCC(C(=O)[O-])(CC1)CC2	REAL300004614784	1	52	0.0	-78.31	364.35	5.79	-72.52
CN1CC[N@H+](C)CC1CNC(=O)C1=CC=NC2=C(C(=O)[O-])C=NN21	REAL300004614785	0	44	0.0	-75.62	350.09	4.64	-70.98
CN1CC[N@@H+](C)CC1CNC(=O)C1=CC=NC2=C(C(=O)[O-])C=NN21	REAL300004614785	1	44	0.0	-76.06	342.65	4.20	-71.86
CN1CC[N@H+](C)CC1CNC(=O)C1=C(CC(=O)[O-])C2=CC=CC=C2N1	REAL300004614786	0	49	0.0	-86.81	380.37	6.04	-80.77
CN1CC[N@@H+](C)CC1CNC(=O)C1=C(CC(=O)[O-])C2=CC=CC=C2N1	REAL300004614786	1	49	0.0	-83.59	372.94	5.59	-78.00
CN1CC[N@H+](C)CC1CNC(=O)CC1CCCC2=CC=C(C(=O)[O-])C=C21	REAL300004614787	0	55	0.0	-71.60	399.69	7.76	-63.84
CN1CC[N@@H+](C)CC1CNC(=O)CC1CCCC2=CC=C(C(=O)[O-])C=C21	REAL300004614787	1	55	0.0	-74.90	398.75	7.68	-67.22
CN1CC[N@H+](C)CC1CNC(=O)C1=CC=C(C=CC(=O)[O-])O1	REAL300004614788	1	43	0.0	-66.11	340.34	4.46	-61.65
CN1CC[N@@H+](C)CC1CNC(=O)C1=CC=C(C=CC(=O)[O-])O1	REAL300004614788	1	43	0.0	-65.86	347.60	4.81	-61.05
CN1CC[N@H+](C)CC1CNC(=O)C1(C(=O)[O-])CC2(CCC2)C1	REAL300004614789	0	49	0.0	-54.96	361.96	6.04	-48.92
CN1CC[N@@H+](C)CC1CNC(=O)C1(C(=O)[O-])CC2(CCC2)C1	REAL300004614789	1	49	0.0	-62.56	361.82	5.92	-56.64
CN1CC[N@H+](C)CC1CNC(=O)C1=CC=C(OCC(=O)[O-])C=C1	REAL300004614790	0	46	0.0	-75.58	359.23	5.62	-69.96
CN1CC[N@@H+](C)CC1CNC(=O)C1=CC=C(OCC(=O)[O-])C=C1	REAL300004614790	1	46	0.0	-76.38	351.79	5.17	-71.21
CN1CC[N@H+](C)CC1CNC(=O)C1CC(C(=O)[O-])=NN1C1=CC=CC=C1	REAL300004614791	0	51	0.0	-81.04	388.96	5.45	-75.59
CN1CC[N@@H+](C)CC1CNC(=O)C1CC(C(=O)[O-])=NN1C1=CC=CC=C1	REAL300004614791	1	51	0.0	-80.35	388.61	5.46	-74.89
CN1CC[N@H+](C)CC1CNC(=O)C1=CC=C(CC(=O)[O-])C=C1	REAL300004614792	0	45	0.0	-73.71	342.79	5.55	-68.16
CN1CC[N@@H+](C)CC1CNC(=O)C1=CC=C(CC(=O)[O-])C=C1	REAL300004614792	1	45	0.0	-74.77	342.97	5.65	-69.12
CN1CC[N@H+](C)CC1CNC(=O)C1=CC=C(C=CC(=O)[O-])C=C1	REAL300004614793	0	46	0.0	-77.01	360.31	6.63	-70.38
CN1CC[N@@H+](C)CC1CNC(=O)C1=CC=C(C=CC(=O)[O-])C=C1	REAL300004614793	1	46	0.0	-77.80	352.86	6.18	-71.62
CN1CC[N@H+](C)CC1CNC(=O)C=CC1=CC(C(=O)[O-])=CO1	REAL300004614794	0	43	0.0	-77.27	339.79	4.34	-72.93
CN1CC[N@@H+](C)CC1CNC(=O)C=CC1=CC(C(=O)[O-])=CO1	REAL300004614794	1	43	0.0	-77.24	339.85	4.33	-72.91
CN1CC[N@H+](C)CC1CNC(=O)C1=CC=CC=C1CCC(=O)[O-]	REAL300004614795	0	48	0.0	-85.47	362.97	6.72	-78.75
CN1CC[N@@H+](C)CC1CNC(=O)C1=CC=CC=C1CCC(=O)[O-]	REAL300004614795	1	48	0.0	-83.39	362.74	6.88	-76.51
CN1CC[N@H+](C)CC1CNC(=O)COCC1=C(C(=O)[O-])N=CO1	REAL300004614796	0	45	0.0	-83.85	353.48	0.63	-83.22
CN1CC[N@@H+](C)CC1CNC(=O)COCC1=C(C(=O)[O-])N=CO1	REAL300004614796	1	45	0.0	-84.71	360.82	0.96	-83.75
CN1CC[N@H+](C)CC1CNC(=O)C=CC1=CC=C(C(=O)[O-])O1	REAL300004614797	0	43	0.0	-71.49	341.30	4.68	-66.81
CN1CC[N@@H+](C)CC1CNC(=O)C=CC1=CC=C(C(=O)[O-])O1	REAL300004614797	1	43	0.0	-71.38	348.66	5.02	-66.36
CC1=CC=C(C(=O)NCC2C[N@@H+](C)CCN2C)C=C1C(=O)[O-]	REAL300004614798	0	45	0.0	-87.87	344.01	5.78	-82.09
CC1=CC=C(C(=O)NCC2C[N@H+](C)CCN2C)C=C1C(=O)[O-]	REAL300004614798	1	45	0.0	-88.02	348.17	5.98	-82.04
CC1=NC=C(C(=O)[O-])C=C1C(=O)NCC1C[N@@H+](C)CCN1C	REAL300004614799	0	44	0.0	-61.76	332.26	3.76	-58.00
CC1=NC=C(C(=O)[O-])C=C1C(=O)NCC1C[N@H+](C)CCN1C	REAL300004614799	1	44	0.0	-60.62	339.45	4.16	-56.46
CN1CC[N@H+](C)CC1CNC(=O)CCCN1C=CC(C(=O)[O-])=N1	REAL300004614800	0	48	0.0	-94.69	377.91	4.87	-89.82
CN1CC[N@@H+](C)CC1CNC(=O)CCCN1C=CC(C(=O)[O-])=N1	REAL300004614800	1	48	0.0	-95.47	370.48	4.42	-91.05
CN1CC[N@H+](C)CC1CNC(=O)[C@H]1CC[C@@H](CCC(=O)[O-])O1	REAL300004614801	0	49	0.0	-84.95	364.61	4.84	-80.11
CN1CC[N@@H+](C)CC1CNC(=O)[C@H]1CC[C@@H](CCC(=O)[O-])O1	REAL300004614801	1	49	0.0	-85.39	371.59	5.18	-80.21
CN1CC[N@H+](C)CC1CNC(=O)CC[C@@H]1C[C@H](C(=O)[O-])CO1	REAL300004614802	0	49	0.0	-75.34	371.03	4.13	-71.21
CN1CC[N@@H+](C)CC1CNC(=O)CC[C@@H]1C[C@H](C(=O)[O-])CO1	REAL300004614802	1	49	0.0	-79.54	369.75	3.94	-75.60
CN1CC[N@H+](C)CC1CNC(=O)[C@@H]1C2C=CC(CC2)[C@@H]1C(=O)[O-]	REAL300004614803	0	50	0.0	-55.88	351.52	6.09	-49.79
CN1CC[N@@H+](C)CC1CNC(=O)[C@@H]1C2C=CC(CC2)[C@@H]1C(=O)[O-]	REAL300004614803	1	50	0.0	-70.08	358.24	6.66	-63.42
CN1CCN(C)C(CNC(=O)C[N@@H+]2CCCC(C(=O)[O-])C2)C1	REAL300004614804	1	50	0.0	-45.22	360.63	3.05	-42.17
CN1CCN(C)C(CNC(=O)C[N@H+]2CCCC(C(=O)[O-])C2)C1	REAL300004614804	1	50	0.0	-46.53	367.02	3.18	-43.35
CN1CC[N@H+](C)CC1CNC(=O)C1(C(=O)[O-])CC1C1=CC=CC=C1	REAL300004614805	0	49	0.0	-58.99	368.24	7.37	-51.62
CN1CC[N@@H+](C)CC1CNC(=O)C1(C(=O)[O-])CC1C1=CC=CC=C1	REAL300004614805	1	49	0.0	-60.25	370.14	7.36	-52.89
CN1CC[N@H+](C)CC1CNC(=O)C1=C(CC(=O)[O-])C2=CC=CC=C2N1	REAL300004614806	0	49	0.0	-86.81	380.37	6.04	-80.77
CN1CC[N@@H+](C)CC1CNC(=O)C1=C(CC(=O)[O-])C2=CC=CC=C2N1	REAL300004614806	1	49	0.0	-83.59	372.94	5.59	-78.00
CN1CC[N@H+](C)CC1CNC(=O)CN1C=C(C(=O)[O-])C2=CC=CC=C21	REAL300004614807	0	49	0.0	-94.06	386.24	7.45	-86.61
CN1CC[N@@H+](C)CC1CNC(=O)CN1C=C(C(=O)[O-])C2=CC=CC=C21	REAL300004614807	1	49	0.0	-94.79	378.80	7.01	-87.78
CC1=CC=C(C(=O)[O-])C=C1C(=O)NCC1C[N@@H+](C)CCN1C	REAL300004614808	0	45	0.0	-62.48	336.97	5.62	-56.86
CC1=CC=C(C(=O)[O-])C=C1C(=O)NCC1C[N@H+](C)CCN1C	REAL300004614808	1	45	0.0	-61.85	344.08	6.00	-55.85
CC1=C(C(=O)[O-])C=NC=C1C(=O)NCC1C[N@@H+](C)CCN1C	REAL300004614809	0	44	0.0	-77.52	326.23	3.51	-74.01
CC1=C(C(=O)[O-])C=NC=C1C(=O)NCC1C[N@H+](C)CCN1C	REAL300004614809	1	44	0.0	-77.69	325.93	3.54	-74.15
CC1=CC(C(=O)[O-])=CC=C1C(=O)NCC1C[N@@H+](C)CCN1C	REAL300004614810	0	45	0.0	-76.18	344.23	5.96	-70.22
CC1=CC(C(=O)[O-])=CC=C1C(=O)NCC1C[N@H+](C)CCN1C	REAL300004614810	1	45	0.0	-76.86	336.70	5.51	-71.35
CN1CC[N@H+](C)CC1CNC(=O)C1=CC=C(C(=O)[O-])C=C1Cl	REAL300004614811	0	42	0.0	-75.22	333.27	5.39	-69.83
CN1CC[N@@H+](C)CC1CNC(=O)C1=CC=C(C(=O)[O-])C=C1Cl	REAL300004614811	1	42	0.0	-75.25	333.26	5.39	-69.86
CN1CC[N@H+](C)CC1CNC(=O)C1CC2(CC(C(=O)[O-])C2)C1	REAL300004614812	0	49	0.0	-75.60	368.82	6.18	-69.42
CN1CC[N@@H+](C)CC1CNC(=O)C1CC2(CC(C(=O)[O-])C2)C1	REAL300004614812	1	49	0.0	-77.82	361.29	5.73	-72.09
COC1=CC(C(=O)[O-])=NC(C(=O)NCC2C[N@H+](C)CCN2C)=C1	REAL300004614813	0	45	0.0	-59.34	356.00	2.92	-56.42
COC1=CC(C(=O)[O-])=NC(C(=O)NCC2C[N@@H+](C)CCN2C)=C1	REAL300004614813	1	45	0.0	-59.35	356.07	2.91	-56.44
CN1CC[N@H+](C)CC1CNC(=O)C1=CC=C(CCC(=O)[O-])C=C1	REAL300004614814	0	48	0.0	-76.71	364.19	6.35	-70.36
CN1CC[N@@H+](C)CC1CNC(=O)C1=CC=C(CCC(=O)[O-])C=C1	REAL300004614814	1	48	0.0	-76.15	364.37	6.46	-69.69
CN1CC[N@H+](C)CC1CNC(=O)C1CC2(C1)C(C(=O)[O-])C2(F)F	REAL300004614815	0	46	0.0	-83.55	358.55	6.66	-76.89
CN1CC[N@@H+](C)CC1CNC(=O)C1CC2(C1)C(C(=O)[O-])C2(F)F	REAL300004614815	1	46	0.0	-63.62	361.89	5.80	-57.82
CC1=C(C(=O)NCC2C[N@@H+](C)CCN2C)C=C(C(=O)[O-])S1	REAL300004614816	0	42	0.0	-63.68	337.48	5.17	-58.51
CC1=C(C(=O)NCC2C[N@H+](C)CCN2C)C=C(C(=O)[O-])S1	REAL300004614816	1	42	0.0	-63.68	337.48	5.17	-58.51
CN1CC[N@H+](C)CC1CNC(=O)C1=CC2=C(SC(C(=O)[O-])=C2)S1	REAL300004614817	1	42	0.0	-78.05	350.60	5.46	-72.59
CN1CC[N@@H+](C)CC1CNC(=O)C1=CC2=C(SC(C(=O)[O-])=C2)S1	REAL300004614817	1	42	0.0	-78.06	350.59	5.46	-72.60
COC1=CC(C(=O)[O-])=C(Cl)C(C(=O)NCC2C[N@H+](C)CCN2C)=C1	REAL300004614818	0	46	0.0	-80.25	358.50	4.57	-75.68
COC1=CC(C(=O)[O-])=C(Cl)C(C(=O)NCC2C[N@@H+](C)CCN2C)=C1	REAL300004614818	1	46	0.0	-80.24	358.50	4.58	-75.66
CC1=C(C(=O)[O-])C=CC(F)=C1C(=O)NCC1C[N@@H+](C)CCN1C	REAL300004614819	0	45	0.0	-66.30	351.54	5.47	-60.83
CC1=C(C(=O)[O-])C=CC(F)=C1C(=O)NCC1C[N@H+](C)CCN1C	REAL300004614819	1	45	0.0	-70.27	356.18	5.76	-64.51
CN1CC[N@H+](C)CC1CNC(=O)C1=CC2=C(C(=O)[O-])C=CC=C2S1	REAL300004614820	0	45	0.0	-86.28	363.39	6.61	-79.67
CN1CC[N@@H+](C)CC1CNC(=O)C1=CC2=C(C(=O)[O-])C=CC=C2S1	REAL300004614820	1	45	0.0	-86.98	355.95	6.17	-80.81
CN1CC[N@H+](C)CC1CNC(=O)CCC1=CC=CN=C1C(=O)[O-]	REAL300004614821	0	47	0.0	-79.64	360.99	4.79	-74.85
CN1CC[N@@H+](C)CC1CNC(=O)CCC1=CC=CN=C1C(=O)[O-]	REAL300004614821	1	47	0.0	-75.36	354.24	4.23	-71.13
CN1CC[N@H+](C)CC1CNC(=O)/C=C/C1=CC=C(C(=O)[O-])C=C1	REAL300004614822	0	46	0.0	-80.50	355.23	6.07	-74.43
CN1CC[N@@H+](C)CC1CNC(=O)/C=C/C1=CC=C(C(=O)[O-])C=C1	REAL300004614822	1	46	0.0	-80.52	362.57	6.40	-74.12
CN1CC[N@H+](C)CC1CNC(=O)C1(C(=O)[O-])CC2(CCC2)C1	REAL300004614823	0	49	0.0	-54.96	361.96	6.04	-48.92
CN1CC[N@@H+](C)CC1CNC(=O)C1(C(=O)[O-])CC2(CCC2)C1	REAL300004614823	1	49	0.0	-62.56	361.82	5.92	-56.64
CN1CC[N@H+](C)CC1CNC(=O)C1=CC2=C(N1)C(C(=O)[O-])=CS2	REAL300004614824	0	43	0.0	-64.47	353.39	4.34	-60.13
CN1CC[N@@H+](C)CC1CNC(=O)C1=CC2=C(N1)C(C(=O)[O-])=CS2	REAL300004614824	1	43	0.0	-64.98	345.95	3.89	-61.09
CN1CC[N@H+](C)CC1CNC(=O)C1=CC2=C(C=C(C(=O)[O-])S2)N1	REAL300004614825	0	43	0.0	-76.62	353.58	4.48	-72.14
CN1CC[N@@H+](C)CC1CNC(=O)C1=CC2=C(C=C(C(=O)[O-])S2)N1	REAL300004614825	1	43	0.0	-77.53	353.40	4.37	-73.16
CN1CC[N@H+](C)CC1CNC(=O)C1=CC2=C(N1)C(C(=O)[O-])=CO2	REAL300004614826	0	43	0.0	-66.29	344.74	3.48	-62.81
CN1CC[N@@H+](C)CC1CNC(=O)C1=CC2=C(N1)C(C(=O)[O-])=CO2	REAL300004614826	1	43	0.0	-66.73	344.57	3.36	-63.37
CC1=C(C(=O)[O-])C=CC=C1C(=O)NCC1C[N@@H+](C)CCN1C	REAL300004614827	0	45	0.0	-85.48	330.68	5.30	-80.18
CC1=C(C(=O)[O-])C=CC=C1C(=O)NCC1C[N@H+](C)CCN1C	REAL300004614827	1	45	0.0	-84.04	337.92	5.89	-78.15
CN1CC[N@H+](C)CC1CNC(=O)C=CC1=CC=C(C(=O)[O-])N=C1	REAL300004614828	0	45	0.0	-81.48	351.01	4.30	-77.18
CN1CC[N@@H+](C)CC1CNC(=O)C=CC1=CC=C(C(=O)[O-])N=C1	REAL300004614828	1	45	0.0	-81.47	351.08	4.29	-77.18
CN1CC[N@H+](C)CC1CNC(=O)[C@@H]1[C@H]2CC[C@H](O2)[C@@H]1C(=O)[O-]	REAL300004614829	0	47	0.0	-77.90	340.26	3.48	-74.42
CN1CC[N@@H+](C)CC1CNC(=O)[C@@H]1[C@H]2CC[C@H](O2)[C@@H]1C(=O)[O-]	REAL300004614829	1	47	0.0	-65.24	341.02	2.90	-62.34
CN1CC[N@H+](C)CC1CNC(=O)C1=CC=CC2=C(C(=O)[O-])C=CC=C12	REAL300004614830	0	48	0.0	-83.84	356.43	6.97	-76.87
CN1CC[N@@H+](C)CC1CNC(=O)C1=CC=CC2=C(C(=O)[O-])C=CC=C12	REAL300004614830	1	48	0.0	-84.32	356.55	6.85	-77.47
CC1=CC(C(=O)[O-])=CC=C1CC(=O)NCC1C[N@@H+](C)CCN1C	REAL300004614831	0	48	0.0	-88.79	369.59	6.47	-82.32
CC1=CC(C(=O)[O-])=CC=C1CC(=O)NCC1C[N@H+](C)CCN1C	REAL300004614831	1	48	0.0	-89.47	369.60	6.46	-83.01
CN1CC[N@H+](C)CC1CNC(=O)CC1=CC(C(=O)[O-])=CS1	REAL300004614832	0	42	0.0	-85.95	344.45	5.15	-80.80
CN1CC[N@@H+](C)CC1CNC(=O)CC1=CC(C(=O)[O-])=CS1	REAL300004614832	1	42	0.0	-82.59	344.45	5.15	-77.44
CN1CC[N@H+](C)CC1CNC(=O)CC1=CC=C(C(=O)[O-])C(F)=C1	REAL300004614833	0	45	0.0	-90.11	357.35	6.03	-84.08
CN1CC[N@@H+](C)CC1CNC(=O)CC1=CC=C(C(=O)[O-])C(F)=C1	REAL300004614833	1	45	0.0	-91.65	350.00	5.58	-86.07
CN1CC[N@H+](C)CC1CNC(=O)C1=C2CCCCC2=C(C(=O)[O-])S1	REAL300004614834	0	49	0.0	-68.48	377.22	6.87	-61.61
CN1CC[N@@H+](C)CC1CNC(=O)C1=C2CCCCC2=C(C(=O)[O-])S1	REAL300004614834	1	49	0.0	-69.05	369.77	6.43	-62.62
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C[C@@H]1C[N@@H+](CC2=CC=CC=C2)CCN1C(=O)C=CC1=CC=C(C(=O)[O-])C=C1	REAL300004614843	1	51	0.0	-82.51	397.98	12.69	-69.82
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C[C@@H]1C[N@@H+](CC2=CC=CC=C2)CCN1C(=O)C1=CC(C(=O)[O-])=CC([N+](=O)[O-])=C1	REAL300004614844	1	49	0.0	-65.72	392.00	11.81	-53.91
C[C@@H]1C[N@H+](CC2=CC=CC=C2)CCN1C(=O)C1=CC(C(=O)[O-])=CC([N+](=O)[O-])=C1	REAL300004614845	1	49	0.0	-79.42	388.01	11.58	-67.84
C[C@@H]1C[N@@H+](CC2=CC=CC=C2)CCN1C(=O)C1=CC(C(=O)[O-])=CC([N+](=O)[O-])=C1	REAL300004614845	1	49	0.0	-65.72	392.00	11.81	-53.91
C[C@@H]1C[N@H+](CC2=CC=CC=C2)CCN1C(=O)C1=CC=C(C(=O)[O-])O1	REAL300004614846	1	44	0.0	-64.35	345.89	9.61	-54.74
C[C@@H]1C[N@@H+](CC2=CC=CC=C2)CCN1C(=O)C1=CC=C(C(=O)[O-])O1	REAL300004614846	1	44	0.0	-64.33	348.20	9.94	-54.39
C[C@@H]1C[N@H+](CC2=CC=CC=C2)CCN1C(=O)CCC1=CC=CC=C1C(=O)[O-]	REAL300004614847	1	53	0.0	-68.49	400.40	12.53	-55.96
C[C@@H]1C[N@@H+](CC2=CC=CC=C2)CCN1C(=O)CCC1=CC=CC=C1C(=O)[O-]	REAL300004614847	1	53	0.0	-75.33	401.97	12.75	-62.58
CC1=CC(C(=O)N2CC[N@@H+](CC3=CC=CC=C3)C[C@H]2C)=CC(C)=C1OCC(=O)[O-]	REAL300004614848	1	57	0.0	-80.51	435.42	12.74	-67.77
CC1=CC(C(=O)N2CC[N@H+](CC3=CC=CC=C3)C[C@H]2C)=CC(C)=C1OCC(=O)[O-]	REAL300004614848	1	57	0.0	-79.29	438.90	12.97	-66.32
C[C@@H]1C[N@H+](CC2=CC=CC=C2)CCN1C(=O)CC1=CC=CC(C(=O)[O-])=C1	REAL300004614849	1	50	0.0	-85.35	387.39	11.96	-73.39
C[C@@H]1C[N@@H+](CC2=CC=CC=C2)CCN1C(=O)CC1=CC=CC(C(=O)[O-])=C1	REAL300004614849	1	50	0.0	-89.88	389.26	12.19	-77.69
C[C@@H]1C[N@H+](CC2=CC=CC=C2)CCN1C(=O)C1CCCC(C(=O)[O-])C1	REAL300004614850	1	53	0.0	-85.83	385.74	11.28	-74.55
C[C@@H]1C[N@@H+](CC2=CC=CC=C2)CCN1C(=O)C1CCCC(C(=O)[O-])C1	REAL300004614850	1	53	0.0	-84.95	390.12	11.60	-73.35
C[C@@H]1C[N@H+](CC2=CC=CC=C2)CCN1C(=O)C1=CC=C(C(=O)[O-])N=C1	REAL300004614851	1	46	0.0	-78.33	355.69	9.05	-69.28
C[C@@H]1C[N@@H+](CC2=CC=CC=C2)CCN1C(=O)C1=CC=C(C(=O)[O-])N=C1	REAL300004614851	1	46	0.0	-76.89	360.44	9.31	-67.58
C[C@@H]1C[N@H+](CC2=CC=CC=C2)CCN1C(=O)C1=CC=C(C(=O)[O-])C=N1	REAL300004614852	1	46	0.0	-66.65	357.07	10.08	-56.57
C[C@@H]1C[N@@H+](CC2=CC=CC=C2)CCN1C(=O)C1=CC=C(C(=O)[O-])C=N1	REAL300004614852	1	46	0.0	-64.22	358.93	10.22	-54.00
C[C@@H]1C[N@H+](CC2=CC=CC=C2)CCN1C(=O)CC(C)(C)CC(=O)[O-]	REAL300004614853	1	52	0.0	-76.63	371.79	10.77	-65.86
C[C@@H]1C[N@@H+](CC2=CC=CC=C2)CCN1C(=O)CC(C)(C)CC(=O)[O-]	REAL300004614853	1	52	0.0	-76.51	373.71	10.95	-65.56
C[C@@H]1C[N@H+](CC2=CC=CC=C2)CCN1C(=O)C1=CC=C(C(=O)[O-])C=C1F	REAL300004614854	1	47	0.0	-77.66	365.92	11.00	-66.66
C[C@@H]1C[N@@H+](CC2=CC=CC=C2)CCN1C(=O)C1=CC=C(C(=O)[O-])C=C1F	REAL300004614854	1	47	0.0	-75.29	370.60	11.23	-64.06
C[C@@H]1C[N@H+](CC2=CC=CC=C2)CCN1C(=O)C1=CN=C(C(=O)[O-])C=N1	REAL300004614855	1	45	0.0	-70.17	352.63	8.23	-61.94
C[C@@H]1C[N@@H+](CC2=CC=CC=C2)CCN1C(=O)C1=CN=C(C(=O)[O-])C=N1	REAL300004614855	1	45	0.0	-69.54	354.67	8.40	-61.14
C[C@@H]1C[N@H+](CC2=CC=CC=C2)CCN1C(=O)[C@H]1CC[C@H](C(=O)[O-])CC1	REAL300004614856	1	53	0.0	-78.01	385.24	11.30	-66.71
C[C@@H]1C[N@@H+](CC2=CC=CC=C2)CCN1C(=O)[C@H]1CC[C@H](C(=O)[O-])CC1	REAL300004614856	1	53	0.0	-76.87	389.07	11.57	-65.30
C[C@@H]1C[N@H+](CC2=CC=CC=C2)CCN1C(=O)C1CCC(C(=O)[O-])CC1	REAL300004614857	1	53	0.0	-79.83	376.98	11.11	-68.72
C[C@@H]1C[N@@H+](CC2=CC=CC=C2)CCN1C(=O)C1CCC(C(=O)[O-])CC1	REAL300004614857	1	53	0.0	-77.22	390.64	11.61	-65.61
C[C@@H]1C[N@H+](CC2=CC=CC=C2)CCN1C(=O)CC1=CC=C(C(=O)[O-])C=C1	REAL300004614858	1	50	0.0	-91.15	387.41	11.98	-79.17
C[C@@H]1C[N@@H+](CC2=CC=CC=C2)CCN1C(=O)CC1=CC=C(C(=O)[O-])C=C1	REAL300004614858	1	50	0.0	-90.50	389.27	12.20	-78.30
C[C@@H]1C[N@H+](CC2=CC=CC=C2)CCN1C(=O)CN1C=C(C(=O)[O-])N=N1	REAL300004614859	1	46	0.0	-92.07	364.48	7.95	-84.12
C[C@@H]1C[N@@H+](CC2=CC=CC=C2)CCN1C(=O)CN1C=C(C(=O)[O-])N=N1	REAL300004614859	1	46	0.0	-91.36	366.41	8.12	-83.24
CC1=NC(C(=O)N2CC[N@@H+](CC3=CC=CC=C3)C[C@H]2C)=CC=C1C(=O)[O-]	REAL300004614860	1	49	0.0	-67.00	373.64	10.49	-56.51
CC1=NC(C(=O)N2CC[N@H+](CC3=CC=CC=C3)C[C@H]2C)=CC=C1C(=O)[O-]	REAL300004614860	1	49	0.0	-66.55	375.29	10.76	-55.79
C[C@@H]1C[N@H+](CC2=CC=CC=C2)CCN1C(=O)C1=CC=C(C(=O)[O-])C=C1	REAL300004614861	1	47	0.0	-78.21	359.92	10.92	-67.29
C[C@@H]1C[N@@H+](CC2=CC=CC=C2)CCN1C(=O)C1=CC=C(C(=O)[O-])C=C1	REAL300004614861	1	47	0.0	-76.84	362.52	11.13	-65.71
C[C@@H]1C[N@H+](CC2=CC=CC=C2)CCN1C(=O)[C@H]1CC[C@@H](C(=O)[O-])C1	REAL300004614862	1	50	0.0	-84.67	366.25	10.63	-74.04
C[C@@H]1C[N@@H+](CC2=CC=CC=C2)CCN1C(=O)[C@H]1CC[C@@H](C(=O)[O-])C1	REAL300004614862	1	50	0.0	-84.04	371.23	11.00	-73.04
C[C@@H]1C[N@H+](CC2=CC=CC=C2)CCN1C(=O)C1=CC=CC(CC(=O)[O-])=C1	REAL300004614863	1	50	0.0	-77.37	382.03	11.69	-65.68
C[C@@H]1C[N@@H+](CC2=CC=CC=C2)CCN1C(=O)C1=CC=CC(CC(=O)[O-])=C1	REAL300004614863	1	50	0.0	-71.16	386.89	11.96	-59.20
C[C@@H]1C[N@H+](CC2=CC=CC=C2)CCN1C(=O)C1=C(CC(=O)[O-])OC=C1	REAL300004614864	1	47	0.0	-71.72	361.46	9.95	-61.77
C[C@@H]1C[N@@H+](CC2=CC=CC=C2)CCN1C(=O)C1=C(CC(=O)[O-])OC=C1	REAL300004614864	1	47	0.0	-80.40	368.34	10.19	-70.21
CC1=COC(CC(=O)[O-])=C1C(=O)N1CC[N@@H+](CC2=CC=CC=C2)C[C@H]1C	REAL300004614865	1	50	0.0	-48.98	384.22	10.56	-38.42
CC1=COC(CC(=O)[O-])=C1C(=O)N1CC[N@H+](CC2=CC=CC=C2)C[C@H]1C	REAL300004614865	1	50	0.0	-62.20	390.22	10.87	-51.33
C[C@@H]1C[N@H+](CC2=CC=CC=C2)CCN1C(=O)C1=CC(C(=O)[O-])=CC=N1	REAL300004614866	1	46	0.0	-75.39	357.26	10.10	-65.29
C[C@@H]1C[N@@H+](CC2=CC=CC=C2)CCN1C(=O)C1=CC(C(=O)[O-])=CC=N1	REAL300004614866	1	46	0.0	-74.95	359.14	10.28	-64.67
C[C@@H]1C[N@H+](CC2=CC=CC=C2)CCN1C(=O)CC1CCC(C(=O)[O-])CC1	REAL300004614867	1	56	0.0	-84.34	407.44	12.27	-72.07
C[C@@H]1C[N@@H+](CC2=CC=CC=C2)CCN1C(=O)CC1CCC(C(=O)[O-])CC1	REAL300004614867	1	56	0.0	-84.35	409.41	12.45	-71.90
C[C@@H]1C[N@H+](CC2=CC=CC=C2)CCN1C(=O)CC(C)(C)CC(=O)[O-]	REAL300004614868	1	52	0.0	-76.63	371.79	10.77	-65.86
C[C@@H]1C[N@@H+](CC2=CC=CC=C2)CCN1C(=O)CC(C)(C)CC(=O)[O-]	REAL300004614868	1	52	0.0	-76.51	373.71	10.95	-65.56
C[C@@H]1C[N@H+](CC2=CC=CC=C2)CCN1C(=O)CCCC(=O)[O-]	REAL300004614869	1	46	0.0	-79.59	349.48	9.94	-69.65
C[C@@H]1C[N@@H+](CC2=CC=CC=C2)CCN1C(=O)CCCC(=O)[O-]	REAL300004614869	1	46	0.0	-79.58	351.34	10.13	-69.45
CC(CC(=O)[O-])CC(=O)N1CC[N@H+](CC2=CC=CC=C2)C[C@H]1C	REAL300004614870	1	49	0.0	-78.93	363.94	10.58	-68.35
CC(CC(=O)[O-])CC(=O)N1CC[N@@H+](CC2=CC=CC=C2)C[C@H]1C	REAL300004614870	1	49	0.0	-78.62	362.13	10.36	-68.26
C[C@@H]1C[N@H+](CC2=CC=CC=C2)CCN1C(=O)C1=CC=NC2=C(C(=O)[O-])C=NN21	REAL300004614871	1	49	0.0	-89.20	391.03	9.97	-79.23
C[C@@H]1C[N@@H+](CC2=CC=CC=C2)CCN1C(=O)C1=CC=NC2=C(C(=O)[O-])C=NN21	REAL300004614871	1	49	0.0	-98.66	392.38	10.19	-88.47
C[C@@H]1C[N@H+](CC2=CC=CC=C2)CCN1C(=O)C1=C(CC(=O)[O-])C2=CC=CC=C2N1	REAL300004614872	1	54	0.0	-87.01	414.63	12.12	-74.89
C[C@@H]1C[N@@H+](CC2=CC=CC=C2)CCN1C(=O)C1=C(CC(=O)[O-])C2=CC=CC=C2N1	REAL300004614872	1	54	0.0	-72.45	415.79	12.33	-60.12
C[C@@H]1C[N@H+](CC2=CC=CC=C2)CCN1C(=O)C1=NOC(C(=O)[O-])=C1	REAL300004614873	1	43	0.0	-66.81	340.56	9.17	-57.64
C[C@@H]1C[N@@H+](CC2=CC=CC=C2)CCN1C(=O)C1=NOC(C(=O)[O-])=C1	REAL300004614873	1	43	0.0	-66.04	342.53	9.37	-56.67
CC1=C(C(=O)N2CC[N@@H+](CC3=CC=CC=C3)C[C@H]2C)C=C(C(=O)[O-])O1	REAL300004614874	1	47	0.0	-70.97	366.09	10.19	-60.78
CC1=C(C(=O)N2CC[N@H+](CC3=CC=CC=C3)C[C@H]2C)C=C(C(=O)[O-])O1	REAL300004614874	1	47	0.0	-71.35	369.50	10.42	-60.93
CC1=C(C(=O)[O-])OC(C(=O)N2CC[N@@H+](CC3=CC=CC=C3)C[C@H]2C)=C1	REAL300004614875	1	47	0.0	-65.06	364.08	10.31	-54.75
CC1=C(C(=O)[O-])OC(C(=O)N2CC[N@H+](CC3=CC=CC=C3)C[C@H]2C)=C1	REAL300004614875	1	47	0.0	-64.46	366.02	10.51	-53.95
C[C@@H]1C[N@H+](CC2=CC=CC=C2)CCN1C(=O)CN1C=C(C(=O)[O-])C=N1	REAL300004614876	1	47	0.0	-87.44	369.38	9.43	-78.01
C[C@@H]1C[N@@H+](CC2=CC=CC=C2)CCN1C(=O)CN1C=C(C(=O)[O-])C=N1	REAL300004614876	1	47	0.0	-87.31	371.27	9.62	-77.69
C[C@@H]1C[N@H+](CC2=CC=CC=C2)CCN1C(=O)C1=CC=C(C=CC(=O)[O-])O1	REAL300004614877	1	48	0.0	-69.52	379.36	10.96	-58.56
C[C@@H]1C[N@@H+](CC2=CC=CC=C2)CCN1C(=O)C1=CC=C(C=CC(=O)[O-])O1	REAL300004614877	1	48	0.0	-68.56	380.88	11.02	-57.54
C[C@@H]1C[N@H+](CC2=CC=CC=C2)CCN1C(=O)C1=CC=C(OCC(=O)[O-])C=C1	REAL300004614878	1	51	0.0	-77.82	391.78	11.22	-66.60
C[C@@H]1C[N@@H+](CC2=CC=CC=C2)CCN1C(=O)C1=CC=C(OCC(=O)[O-])C=C1	REAL300004614878	1	51	0.0	-77.12	393.52	11.40	-65.72
C[C@@H]1C[N@H+](CC2=CC=CC=C2)CCN1C(=O)CCSCC(=O)[O-]	REAL300004614879	1	47	0.0	-75.12	372.58	10.49	-64.63
C[C@@H]1C[N@@H+](CC2=CC=CC=C2)CCN1C(=O)CCSCC(=O)[O-]	REAL300004614879	1	47	0.0	-74.65	374.38	10.73	-63.92
C[C@@H]1C[N@H+](CC2=CC=CC=C2)CCN1C(=O)C1=CC=C(C(=O)[O-])C=N1	REAL300004614880	1	46	0.0	-66.65	357.07	10.08	-56.57
C[C@@H]1C[N@@H+](CC2=CC=CC=C2)CCN1C(=O)C1=CC=C(C(=O)[O-])C=N1	REAL300004614880	1	46	0.0	-64.22	358.93	10.22	-54.00
C[C@@H]1C[N@H+](CC2=CC=CC=C2)CCN1C(=O)COCC(=O)[O-]	REAL300004614881	1	44	0.0	-82.32	341.65	9.04	-73.28
C[C@@H]1C[N@@H+](CC2=CC=CC=C2)CCN1C(=O)COCC(=O)[O-]	REAL300004614881	1	44	0.0	-81.86	343.45	9.39	-72.47
C[C@@H]1C[N@H+](CC2=CC=CC=C2)CCN1C(=O)C1=CC(C(=O)[O-])=NN1C	REAL300004614882	1	47	0.0	-75.44	360.93	8.67	-66.77
C[C@@H]1C[N@@H+](CC2=CC=CC=C2)CCN1C(=O)C1=CC(C(=O)[O-])=NN1C	REAL300004614882	1	47	0.0	-73.38	363.68	8.88	-64.50
C[C@@H]1C[C@H](C(=O)N2CC[N@H+](CC3=CC=CC=C3)C[C@H]2C)O[C@H]1C(=O)[O-]	REAL300004614883	1	51	0.0	-86.51	383.55	10.87	-75.64
C[C@@H]1C[C@H](C(=O)N2CC[N@@H+](CC3=CC=CC=C3)C[C@H]2C)O[C@H]1C(=O)[O-]	REAL300004614883	1	51	0.0	-83.22	380.97	10.51	-72.71
C[C@@H]1C[N@H+](CC2=CC=CC=C2)CCN1C(=O)C1=CC=C(CC(=O)[O-])C=C1	REAL300004614884	1	50	0.0	-72.13	382.09	11.70	-60.43
C[C@@H]1C[N@@H+](CC2=CC=CC=C2)CCN1C(=O)C1=CC=C(CC(=O)[O-])C=C1	REAL300004614884	1	50	0.0	-76.12	384.68	11.89	-64.23
C[C@@H]1C[N@H+](CC2=CC=CC=C2)CCN1C(=O)C1=CC=C(C=CC(=O)[O-])C=C1	REAL300004614885	1	51	0.0	-80.23	392.01	12.22	-68.01
C[C@@H]1C[N@@H+](CC2=CC=CC=C2)CCN1C(=O)C1=CC=C(C=CC(=O)[O-])C=C1	REAL300004614885	1	51	0.0	-79.23	394.59	12.41	-66.82
C[C@@H]1C[N@H+](CC2=CC=CC=C2)CCN1C(=O)C=CC1=CC(C(=O)[O-])=CO1	REAL300004614886	1	48	0.0	-79.10	380.63	10.75	-68.35
C[C@@H]1C[N@@H+](CC2=CC=CC=C2)CCN1C(=O)C=CC1=CC(C(=O)[O-])=CO1	REAL300004614886	1	48	0.0	-78.63	382.52	10.94	-67.69
C[C@@H]1C[N@H+](CC2=CC=CC=C2)CCN1C(=O)COCC1=C(C(=O)[O-])N=CO1	REAL300004614887	1	50	0.0	-85.20	395.51	6.93	-78.27
C[C@@H]1C[N@@H+](CC2=CC=CC=C2)CCN1C(=O)COCC1=C(C(=O)[O-])N=CO1	REAL300004614887	1	50	0.0	-88.89	397.32	7.28	-81.61
C[C@@H]1C[N@H+](CC2=CC=CC=C2)CCN1C(=O)C=CC1=CC=C(C(=O)[O-])O1	REAL300004614888	1	48	0.0	-72.79	382.19	11.11	-61.68
C[C@@H]1C[N@@H+](CC2=CC=CC=C2)CCN1C(=O)C=CC1=CC=C(C(=O)[O-])O1	REAL300004614888	1	48	0.0	-72.32	384.06	11.27	-61.05
C[C@@H]1C[N@H+](CC2=CC=CC=C2)CCN1C(=O)[C@H]1CC[C@@H](C(=O)[O-])C1	REAL300004614889	1	50	0.0	-84.67	366.25	10.63	-74.04
C[C@@H]1C[N@@H+](CC2=CC=CC=C2)CCN1C(=O)[C@H]1CC[C@@H](C(=O)[O-])C1	REAL300004614889	1	50	0.0	-84.04	371.23	11.00	-73.04
CC1=CC=C(C(=O)N2CC[N@@H+](CC3=CC=CC=C3)C[C@H]2C)C=C1C(=O)[O-]	REAL300004614890	1	50	0.0	-87.95	379.77	11.55	-76.40
CC1=CC=C(C(=O)N2CC[N@H+](CC3=CC=CC=C3)C[C@H]2C)C=C1C(=O)[O-]	REAL300004614890	1	50	0.0	-84.08	378.26	11.61	-72.47
C[C@@H]1C[N@H+](CC2=CC=CC=C2)CCN1C(=O)C1=CN=CC(C(=O)[O-])=C1	REAL300004614891	1	46	0.0	-78.66	355.99	9.05	-69.61
C[C@@H]1C[N@@H+](CC2=CC=CC=C2)CCN1C(=O)C1=CN=CC(C(=O)[O-])=C1	REAL300004614891	1	46	0.0	-77.59	357.62	9.22	-68.37
CC1=NC=C(C(=O)[O-])C=C1C(=O)N1CC[N@@H+](CC2=CC=CC=C2)C[C@H]1C	REAL300004614892	1	49	0.0	-68.42	375.97	9.80	-58.62
CC1=NC=C(C(=O)[O-])C=C1C(=O)N1CC[N@H+](CC2=CC=CC=C2)C[C@H]1C	REAL300004614892	1	49	0.0	-68.17	377.71	10.00	-58.17
C[C@@H]1C[N@H+](CC2=CC=CC=C2)CCN1C(=O)CN1C=CC(C(=O)[O-])=N1	REAL300004614893	1	47	0.0	-100.05	368.72	9.46	-90.59
C[C@@H]1C[N@@H+](CC2=CC=CC=C2)CCN1C(=O)CN1C=CC(C(=O)[O-])=N1	REAL300004614893	1	47	0.0	-96.12	370.61	9.63	-86.49
C[C@@H]1C[N@H+](CC2=CC=CC=C2)CCN1C(=O)CCCN1C=CC(C(=O)[O-])=N1	REAL300004614894	1	53	0.0	-99.47	412.42	10.83	-88.64
C[C@@H]1C[N@@H+](CC2=CC=CC=C2)CCN1C(=O)CCCN1C=CC(C(=O)[O-])=N1	REAL300004614894	1	53	0.0	-96.80	414.22	11.08	-85.72
C[C@@H]1C[N@H+](CC2=CC=CC=C2)CCN1C(=O)[C@H]1CC[C@H]1C(=O)[O-]	REAL300004614895	1	47	0.0	-56.71	348.63	10.27	-46.44
C[C@@H]1C[N@@H+](CC2=CC=CC=C2)CCN1C(=O)[C@H]1CC[C@H]1C(=O)[O-]	REAL300004614895	1	47	0.0	-81.61	350.21	10.41	-71.20
C[C@@H]1C[N@H+](CC2=CC=CC=C2)CCN1C(=O)[C@H]1CC[C@@H](CCC(=O)[O-])O1	REAL300004614896	1	54	0.0	-87.75	402.35	10.90	-76.85
C[C@@H]1C[N@@H+](CC2=CC=CC=C2)CCN1C(=O)[C@H]1CC[C@@H](CCC(=O)[O-])O1	REAL300004614896	1	54	0.0	-87.76	404.48	11.29	-76.47
C[C@@H]1C[N@H+](CC2=CC=CC=C2)CCN1C(=O)CC[C@@H]1C[C@H](C(=O)[O-])CO1	REAL300004614897	1	54	0.0	-79.27	405.60	10.13	-69.14
C[C@@H]1C[N@@H+](CC2=CC=CC=C2)CCN1C(=O)CC[C@@H]1C[C@H](C(=O)[O-])CO1	REAL300004614897	1	54	0.0	-75.73	406.76	10.33	-65.40
C[C@@H]1C[N@H+](CC2=CC=CC=C2)CCN1C(=O)[C@H]1CC[C@H]1C(=O)[O-]	REAL300004614898	1	47	0.0	-56.71	348.63	10.27	-46.44
C[C@@H]1C[N@@H+](CC2=CC=CC=C2)CCN1C(=O)[C@H]1CC[C@H]1C(=O)[O-]	REAL300004614898	1	47	0.0	-81.61	350.21	10.41	-71.20
C[C@@H]1C[N@H+](CC2=CC=CC=C2)CCN1C(=O)[C@H]1C[C@H]1C(=O)[O-]	REAL300004614899	1	44	0.0	-81.78	335.84	9.77	-72.01
C[C@@H]1C[N@@H+](CC2=CC=CC=C2)CCN1C(=O)[C@H]1C[C@H]1C(=O)[O-]	REAL300004614899	1	44	0.0	-70.75	339.64	9.91	-60.84
CC1=C(C(=O)N2CC[N@@H+](CC3=CC=CC=C3)C[C@H]2C)OC(C(=O)[O-])=C1	REAL300004614900	1	47	0.0	-65.18	363.82	10.39	-54.79
CC1=C(C(=O)N2CC[N@H+](CC3=CC=CC=C3)C[C@H]2C)OC(C(=O)[O-])=C1	REAL300004614900	1	47	0.0	-64.61	366.16	10.60	-54.01
C[C@@H]1C[N@H+](CC2=CC=CC=C2)CCN1C(=O)[C@@H]1C2C=CC(CC2)[C@@H]1C(=O)[O-]	REAL300004614901	1	55	0.0	-63.38	391.15	12.50	-50.88
C[C@@H]1C[N@@H+](CC2=CC=CC=C2)CCN1C(=O)[C@@H]1C2C=CC(CC2)[C@@H]1C(=O)[O-]	REAL300004614901	1	55	0.0	-52.27	390.77	12.71	-39.56
CCC(C(=O)[O-])C(=O)N1CC[N@H+](CC2=CC=CC=C2)C[C@H]1C	REAL300004614902	1	46	0.0	-59.44	348.26	9.80	-49.64
CCC(C(=O)[O-])C(=O)N1CC[N@@H+](CC2=CC=CC=C2)C[C@H]1C	REAL300004614902	1	46	0.0	-62.34	345.21	9.60	-52.74
CC(C)C(C(=O)[O-])C(=O)N1CC[N@H+](CC2=CC=CC=C2)C[C@H]1C	REAL300004614903	1	49	0.0	-60.68	361.30	10.31	-50.37
CC(C)C(C(=O)[O-])C(=O)N1CC[N@@H+](CC2=CC=CC=C2)C[C@H]1C	REAL300004614903	1	49	0.0	-52.17	359.49	10.14	-42.03
C[C@@H]1C[N@H+](CC2=CC=CC=C2)CCN1C(=O)[C@H]1CCCC[C@H]1C(=O)[O-]	REAL300004614904	1	53	0.0	-75.95	375.11	11.41	-64.54
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C[C@@H]1CN(CC2=CC=CC=C2)CCN1C(=O)C[N@@H+]1CCCC(C(=O)[O-])C1	REAL300004614905	0	55	0.0	-46.03	395.91	9.28	-36.75
C[C@@H]1CN(CC2=CC=CC=C2)CCN1C(=O)C[N@H+]1CCCC(C(=O)[O-])C1	REAL300004614905	1	55	0.0	-47.19	402.09	9.29	-37.90
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C[C@@H]1C[N@@H+](CC2=CC=CC=C2)CCN1C(=O)[C@@H]1C[C@H]1C(=O)[O-]	REAL300004614906	1	44	0.0	-71.46	340.08	10.00	-61.46
C[C@@H]1C[N@H+](CC2=CC=CC=C2)CCN1C(=O)C1=C(CC(=O)[O-])C2=CC=CC=C2N1	REAL300004614907	1	54	0.0	-87.01	414.63	12.12	-74.89
C[C@@H]1C[N@@H+](CC2=CC=CC=C2)CCN1C(=O)C1=C(CC(=O)[O-])C2=CC=CC=C2N1	REAL300004614907	1	54	0.0	-72.45	415.79	12.33	-60.12
C[C@@H]1C[N@H+](CC2=CC=CC=C2)CCN1C(=O)CN1C=C(C(=O)[O-])C2=CC=CC=C21	REAL300004614908	1	54	0.0	-100.78	420.66	13.42	-87.36
C[C@@H]1C[N@@H+](CC2=CC=CC=C2)CCN1C(=O)CN1C=C(C(=O)[O-])C2=CC=CC=C21	REAL300004614908	1	54	0.0	-96.99	422.55	13.58	-83.41
C[C@@H]1C[N@H+](CC2=CC=CC=C2)CCN1C(=O)C1CC2(CC2C(=O)[O-])C1	REAL300004614909	1	51	0.0	-66.92	383.72	11.62	-55.30
C[C@@H]1C[N@@H+](CC2=CC=CC=C2)CCN1C(=O)C1CC2(CC2C(=O)[O-])C1	REAL300004614909	1	51	0.0	-68.55	386.63	11.83	-56.72
C[C@@H]1C[N@H+](CC2=CC=CC=C2)CCN1C(=O)[C@H]1C[C@@H](C(=O)[O-])C1	REAL300004614910	1	47	0.0	-77.41	353.30	10.26	-67.15
C[C@@H]1C[N@@H+](CC2=CC=CC=C2)CCN1C(=O)[C@H]1C[C@@H](C(=O)[O-])C1	REAL300004614910	1	47	0.0	-77.66	355.27	10.46	-67.20
CC(C)[C@@]1(C(=O)[O-])C[C@@H]1C(=O)N1CC[N@H+](CC2=CC=CC=C2)C[C@H]1C	REAL300004614911	1	53	0.0	-79.14	395.13	12.56	-66.58
CC(C)[C@@]1(C(=O)[O-])C[C@@H]1C(=O)N1CC[N@@H+](CC2=CC=CC=C2)C[C@H]1C	REAL300004614911	1	53	0.0	-84.45	391.30	12.28	-72.17
CC1=CC=C(C(=O)[O-])C=C1C(=O)N1CC[N@@H+](CC2=CC=CC=C2)C[C@H]1C	REAL300004614912	1	50	0.0	-70.74	380.72	11.60	-59.14
CC1=CC=C(C(=O)[O-])C=C1C(=O)N1CC[N@H+](CC2=CC=CC=C2)C[C@H]1C	REAL300004614912	1	50	0.0	-70.12	383.02	11.76	-58.36
C[C@@H]1C[N@H+](CC2=CC=CC=C2)CCN1C(=O)C1CC(C)(C(=O)[O-])C1	REAL300004614913	1	50	0.0	-80.01	372.32	10.68	-69.33
C[C@@H]1C[N@@H+](CC2=CC=CC=C2)CCN1C(=O)C1CC(C)(C(=O)[O-])C1	REAL300004614913	1	50	0.0	-66.53	373.27	10.88	-55.65
C[C@@H]1C[N@H+](CC2=CC=CC=C2)CCN1C(=O)C1=CC(C(=O)[O-])=NN1	REAL300004614914	1	44	0.0	-83.49	343.17	7.79	-75.70
C[C@@H]1C[N@@H+](CC2=CC=CC=C2)CCN1C(=O)C1=CC(C(=O)[O-])=NN1	REAL300004614914	1	44	0.0	-82.07	345.07	7.95	-74.12
CC1=C(C(=O)[O-])C=NC=C1C(=O)N1CC[N@@H+](CC2=CC=CC=C2)C[C@H]1C	REAL300004614915	1	49	0.0	-74.01	370.14	9.62	-64.39
CC1=C(C(=O)[O-])C=NC=C1C(=O)N1CC[N@H+](CC2=CC=CC=C2)C[C@H]1C	REAL300004614915	1	49	0.0	-72.65	373.78	9.82	-62.83
CCCC(C(=O)[O-])C(=O)N1CC[N@H+](CC2=CC=CC=C2)C[C@H]1C	REAL300004614916	1	49	0.0	-60.65	366.60	10.53	-50.12
CCCC(C(=O)[O-])C(=O)N1CC[N@@H+](CC2=CC=CC=C2)C[C@H]1C	REAL300004614916	1	49	0.0	-59.30	364.45	10.32	-48.98
CC1=CC(C(=O)[O-])=CC=C1C(=O)N1CC[N@@H+](CC2=CC=CC=C2)C[C@H]1C	REAL300004614917	1	50	0.0	-77.56	380.71	11.60	-65.96
CC1=CC(C(=O)[O-])=CC=C1C(=O)N1CC[N@H+](CC2=CC=CC=C2)C[C@H]1C	REAL300004614917	1	50	0.0	-76.36	383.00	11.78	-64.58
C[C@@H]1C[N@H+](CC2=CC=CC=C2)CCN1C(=O)C1=CC=C(C(=O)[O-])C=C1Cl	REAL300004614918	1	47	0.0	-76.23	374.23	11.43	-64.80
C[C@@H]1C[N@@H+](CC2=CC=CC=C2)CCN1C(=O)C1=CC=C(C(=O)[O-])C=C1Cl	REAL300004614918	1	47	0.0	-74.12	379.25	11.65	-62.47
C[C@@H]1C[N@H+](CC2=CC=CC=C2)CCN1C(=O)C1CC2(CC(C(=O)[O-])C2)C1	REAL300004614919	1	54	0.0	-78.28	402.78	12.12	-66.16
C[C@@H]1C[N@@H+](CC2=CC=CC=C2)CCN1C(=O)C1CC2(CC(C(=O)[O-])C2)C1	REAL300004614919	1	54	0.0	-79.49	404.76	12.34	-67.15
COC1=CC(C(=O)[O-])=NC(C(=O)N2CC[N@H+](CC3=CC=CC=C3)C[C@H]2C)=C1	REAL300004614920	1	50	0.0	-57.43	389.37	9.53	-47.90
COC1=CC(C(=O)[O-])=NC(C(=O)N2CC[N@@H+](CC3=CC=CC=C3)C[C@H]2C)=C1	REAL300004614920	1	50	0.0	-58.75	387.76	9.31	-49.44
C[C@@H]1C[N@H+](CC2=CC=CC=C2)CCN1C(=O)C1=CC=C(C(=O)[O-])N1C	REAL300004614921	1	48	0.0	-77.76	361.72	10.21	-67.55
C[C@@H]1C[N@@H+](CC2=CC=CC=C2)CCN1C(=O)C1=CC=C(C(=O)[O-])N1C	REAL300004614921	1	48	0.0	-79.23	364.03	10.42	-68.81
C[C@@H]1C[N@H+](CC2=CC=CC=C2)CCN1C(=O)C1=CC=C(CCC(=O)[O-])C=C1	REAL300004614922	1	53	0.0	-77.06	403.49	12.50	-64.56
C[C@@H]1C[N@@H+](CC2=CC=CC=C2)CCN1C(=O)C1=CC=C(CCC(=O)[O-])C=C1	REAL300004614922	1	53	0.0	-76.89	406.08	12.70	-64.19
C[C@@H]1C[N@H+](CC2=CC=CC=C2)CCN1C(=O)CC1(CC(=O)[O-])CC1	REAL300004614923	1	50	0.0	-71.81	373.64	11.07	-60.74
C[C@@H]1C[N@@H+](CC2=CC=CC=C2)CCN1C(=O)CC1(CC(=O)[O-])CC1	REAL300004614923	1	50	0.0	-60.61	375.92	11.21	-49.40
C[C@@H]1C[N@H+](CC2=CC=CC=C2)CCN1C(=O)C1CC2(C1)C(C(=O)[O-])C2(F)F	REAL300004614924	1	51	0.0	-78.81	395.26	11.76	-67.05
C[C@@H]1C[N@@H+](CC2=CC=CC=C2)CCN1C(=O)C1CC2(C1)C(C(=O)[O-])C2(F)F	REAL300004614924	1	51	0.0	-75.43	398.20	11.97	-63.46
C[C@@H]1C[N@H+](CC2=CC=CC=C2)CCN1C(=O)C1=CSC(C(=O)[O-])=N1	REAL300004614925	1	43	0.0	-56.84	349.02	8.92	-47.92
C[C@@H]1C[N@@H+](CC2=CC=CC=C2)CCN1C(=O)C1=CSC(C(=O)[O-])=N1	REAL300004614925	1	43	0.0	-58.43	351.30	9.17	-49.26
COC(C(=O)[O-])C(=O)N1CC[N@H+](CC2=CC=CC=C2)C[C@H]1C	REAL300004614926	1	44	0.0	-65.87	336.82	8.88	-56.99
COC(C(=O)[O-])C(=O)N1CC[N@@H+](CC2=CC=CC=C2)C[C@H]1C	REAL300004614926	1	44	0.0	-62.73	333.28	8.51	-54.22
C[C@@H]1C[N@H+](CC2=CC=CC=C2)CCN1C(=O)[C@@]1(C)C[C@H]1C(=O)[O-]	REAL300004614927	1	47	0.0	-83.67	354.83	10.14	-73.53
C[C@@H]1C[N@@H+](CC2=CC=CC=C2)CCN1C(=O)[C@@]1(C)C[C@H]1C(=O)[O-]	REAL300004614927	1	47	0.0	-70.42	356.64	10.21	-60.21
CC1=C(C(=O)N2CC[N@@H+](CC3=CC=CC=C3)C[C@H]2C)C=C(C(=O)[O-])S1	REAL300004614928	1	47	0.0	-68.14	370.97	10.81	-57.33
CC1=C(C(=O)N2CC[N@H+](CC3=CC=CC=C3)C[C@H]2C)C=C(C(=O)[O-])S1	REAL300004614928	1	47	0.0	-69.48	376.40	11.01	-58.47
C[C@@H]1C[N@H+](CC2=CC=CC=C2)CCN1C(=O)CCC1=CC=CN=C1C(=O)[O-]	REAL300004614930	1	52	0.0	-72.15	396.12	10.80	-61.35
C[C@@H]1C[N@@H+](CC2=CC=CC=C2)CCN1C(=O)CCC1=CC=CN=C1C(=O)[O-]	REAL300004614930	1	52	0.0	-72.22	398.16	11.01	-61.21
C[C@@H]1C[N@H+](CC2=CC=CC=C2)CCN1C(=O)/C=C/C1=CC=C(C(=O)[O-])C=C1	REAL300004614931	1	51	0.0	-82.90	396.05	12.50	-70.40
C[C@@H]1C[N@@H+](CC2=CC=CC=C2)CCN1C(=O)/C=C/C1=CC=C(C(=O)[O-])C=C1	REAL300004614931	1	51	0.0	-82.50	397.98	12.69	-69.81
C[C@@H]1C[N@H+](CC2=CC=CC=C2)CCN1C(=O)C1=CC2=C(N1)C(C(=O)[O-])=CS2	REAL300004614932	1	48	0.0	-68.72	384.91	10.49	-58.23
C[C@@H]1C[N@@H+](CC2=CC=CC=C2)CCN1C(=O)C1=CC2=C(N1)C(C(=O)[O-])=CS2	REAL300004614932	1	48	0.0	-68.27	386.48	10.74	-57.53
C[C@@H]1C[N@H+](CC2=CC=CC=C2)CCN1C(=O)C1=CC2=C(C=C(C(=O)[O-])S2)N1	REAL300004614933	1	48	0.0	-80.90	385.12	10.62	-70.28
C[C@@H]1C[N@@H+](CC2=CC=CC=C2)CCN1C(=O)C1=CC2=C(C=C(C(=O)[O-])S2)N1	REAL300004614933	1	48	0.0	-79.97	386.63	10.84	-69.13
C[C@@H]1C[N@H+](CC2=CC=CC=C2)CCN1C(=O)C1=CC2=C(N1)C(C(=O)[O-])=CO2	REAL300004614934	1	48	0.0	-70.66	376.24	9.63	-61.03
C[C@@H]1C[N@@H+](CC2=CC=CC=C2)CCN1C(=O)C1=CC2=C(N1)C(C(=O)[O-])=CO2	REAL300004614934	1	48	0.0	-69.93	377.78	9.85	-60.08
CC1=C(C(=O)[O-])C=CC=C1C(=O)N1CC[N@@H+](CC2=CC=CC=C2)C[C@H]1C	REAL300004614935	1	50	0.0	-79.54	375.62	11.52	-68.02
CC1=C(C(=O)[O-])C=CC=C1C(=O)N1CC[N@H+](CC2=CC=CC=C2)C[C@H]1C	REAL300004614935	1	50	0.0	-79.47	377.11	11.64	-67.83
C[C@@H]1C[N@H+](CC2=CC=CC=C2)CCN1C(=O)C=CC1=CC=C(C(=O)[O-])N=C1	REAL300004614936	1	50	0.0	-83.69	391.84	10.71	-72.98
C[C@@H]1C[N@@H+](CC2=CC=CC=C2)CCN1C(=O)C=CC1=CC=C(C(=O)[O-])N=C1	REAL300004614936	1	50	0.0	-83.33	393.82	10.91	-72.42
C[C@@H]1C[N@H+](CC2=CC=CC=C2)CCN1C(=O)[C@@H]1[C@H]2CC[C@H](O2)[C@@H]1C(=O)[O-]	REAL300004614938	1	52	0.0	-69.96	381.61	9.58	-60.38
C[C@@H]1C[N@@H+](CC2=CC=CC=C2)CCN1C(=O)[C@@H]1[C@H]2CC[C@H](O2)[C@@H]1C(=O)[O-]	REAL300004614938	1	52	0.0	-64.05	382.61	10.19	-53.86
C[C@@H]1C[N@H+](CC2=CC=CC=C2)CCN1C(=O)C1=CC=CC2=C(C(=O)[O-])C=CC=C12	REAL300004614939	1	53	0.0	-81.63	401.47	13.04	-68.59
C[C@@H]1C[N@@H+](CC2=CC=CC=C2)CCN1C(=O)C1=CC=CC2=C(C(=O)[O-])C=CC=C12	REAL300004614939	1	53	0.0	-80.66	404.46	13.27	-67.39
CC(C)[C@]1(C(=O)N2CC[N@H+](CC3=CC=CC=C3)C[C@H]2C)C[C@H]1C(=O)[O-]	REAL300004614940	1	53	0.0	-64.69	386.24	11.21	-53.48
CC(C)[C@]1(C(=O)N2CC[N@@H+](CC3=CC=CC=C3)C[C@H]2C)C[C@H]1C(=O)[O-]	REAL300004614940	1	53	0.0	-51.37	383.03	10.82	-40.55
CC1=CC(C(=O)[O-])=CC=C1CC(=O)N1CC[N@@H+](CC2=CC=CC=C2)C[C@H]1C	REAL300004614941	1	53	0.0	-93.56	404.54	12.52	-81.04
CC1=CC(C(=O)[O-])=CC=C1CC(=O)N1CC[N@H+](CC2=CC=CC=C2)C[C@H]1C	REAL300004614941	1	53	0.0	-92.00	405.91	12.66	-79.34
C[C@@H]1C[N@H+](CC2=CC=CC=C2)CCN1C(=O)CC1=CC(C(=O)[O-])=CS1	REAL300004614942	1	47	0.0	-85.30	378.86	11.15	-74.15
C[C@@H]1C[N@@H+](CC2=CC=CC=C2)CCN1C(=O)CC1=CC(C(=O)[O-])=CS1	REAL300004614942	1	47	0.0	-88.38	380.75	11.33	-77.05
C[C@@H]1C[N@H+](CC2=CC=CC=C2)CCN1C(=O)CC1=CC=C(C(=O)[O-])C(F)=C1	REAL300004614943	1	50	0.0	-93.44	391.84	12.03	-81.41
C[C@@H]1C[N@@H+](CC2=CC=CC=C2)CCN1C(=O)CC1=CC=C(C(=O)[O-])C(F)=C1	REAL300004614943	1	50	0.0	-93.37	393.84	12.21	-81.16
C[C@@H]1C[N@H+](CC2=CC=CC=C2)CCN1C(=O)[C@H]1[C@@H](C(=O)[O-])C1(C)C	REAL300004614944	1	50	0.0	-73.49	368.78	10.82	-62.67
C[C@@H]1C[N@@H+](CC2=CC=CC=C2)CCN1C(=O)[C@H]1[C@@H](C(=O)[O-])C1(C)C	REAL300004614944	1	50	0.0	-63.35	370.82	10.99	-52.36
C[C@@H]1C[N@H+](CC2=CC=CC=C2)CCN1C(=O)C1=C2CCCCC2=C(C(=O)[O-])S1	REAL300004614945	1	54	0.0	-74.00	412.79	12.53	-61.47
C[C@@H]1C[N@@H+](CC2=CC=CC=C2)CCN1C(=O)C1=C2CCCCC2=C(C(=O)[O-])S1	REAL300004614945	1	54	0.0	-72.93	411.81	12.71	-60.22
O=C([O-])C1=CC=C(C(=O)NC2CCCCC2[NH+]2CCOCC2)C=C1	REAL300004614967	1	48	0.0	-74.31	358.17	7.42	-66.89
O=C([O-])COC1=CC=CC(C(=O)NC2CCCCC2[NH+]2CCOCC2)=C1	REAL300004614968	1	52	0.0	-82.27	389.26	7.70	-74.57
O=C([O-])C1=CC=CC(C(=O)NC2CCCCC2[NH+]2CCOCC2)=C1	REAL300004614969	1	48	0.0	-84.08	357.54	8.02	-76.06
O=C([O-])C1=CC=CC(C(=O)NC2CCCCC2[NH+]2CCOCC2)=N1	REAL300004614971	1	47	0.0	-54.26	356.29	5.69	-48.57
O=C([O-])C1=CC=C(CCC(=O)NC2CCCCC2[NH+]2CCOCC2)C=C1	REAL300004614972	1	54	0.0	-79.31	403.61	9.49	-69.82
O=C([O-])C1=CC(C(=O)NC2CCCCC2[NH+]2CCOCC2)=CC=N1	REAL300004614973	1	47	0.0	-87.63	354.26	5.65	-81.98
O=C(C=CC1=CC=C(C(=O)[O-])C=C1)NC1CCCCC1[NH+]1CCOCC1	REAL300004614974	1	52	0.0	-79.07	392.06	9.21	-69.86
O=C([O-])C1=CC(C(=O)NC2CCCCC2[NH+]2CCOCC2)=CC([N+](=O)[O-])=C1	REAL300004614975	1	50	0.0	-76.47	386.33	8.07	-68.40
O=C([O-])C1=CC(C(=O)NC2CCCCC2[NH+]2CCOCC2)=CC([N+](=O)[O-])=C1	REAL300004614976	1	50	0.0	-76.47	386.33	8.07	-68.40
O=C([O-])C1=CC=CC=C1CCC(=O)NC1CCCCC1[NH+]1CCOCC1	REAL300004614978	1	54	0.0	-70.62	394.83	8.59	-62.03
CC1=CC(C(=O)NC2CCCCC2[NH+]2CCOCC2)=CC(C)=C1OCC(=O)[O-]	REAL300004614979	1	58	0.0	-77.60	430.89	9.17	-68.43
O=C([O-])C1=CC(CC(=O)NC2CCCCC2[NH+]2CCOCC2)=CC=C1	REAL300004614980	1	51	0.0	-87.81	382.21	8.04	-79.77
O=C([O-])C1CCCC(C(=O)NC2CCCCC2[NH+]2CCOCC2)C1	REAL300004614981	1	54	0.0	-82.22	376.60	8.07	-74.15
O=C([O-])C1=CC=C(C(=O)NC2CCCCC2[NH+]2CCOCC2)C=N1	REAL300004614982	1	47	0.0	-73.65	354.06	5.64	-68.01
O=C([O-])C1=CC=C(C(=O)NC2CCCCC2[NH+]2CCOCC2)N=C1	REAL300004614983	1	47	0.0	-61.68	355.58	5.69	-55.99
CC(C)(CC(=O)[O-])CC(=O)NC1CCCCC1[NH+]1CCOCC1	REAL300004614984	1	53	0.0	-72.71	366.70	7.44	-65.27
O=C([O-])C1=CC=C(C(=O)NC2CCCCC2[NH+]2CCOCC2)C(F)=C1	REAL300004614985	1	48	0.0	-75.24	362.70	7.49	-67.75
O=C([O-])[C@H]1CC[C@H](C(=O)NC2CCCCC2[NH+]2CCOCC2)CC1	REAL300004614987	1	54	0.0	-73.33	382.33	8.20	-65.13
O=C([O-])C1CCC(C(=O)NC2CCCCC2[NH+]2CCOCC2)CC1	REAL300004614988	1	54	0.0	-74.16	383.67	8.25	-65.91
O=C([O-])C1=CC=C(CC(=O)NC2CCCCC2[NH+]2CCOCC2)C=C1	REAL300004614989	1	51	0.0	-86.95	382.19	8.67	-78.28
O=C([O-])C1=CN(CC(=O)NC2CCCCC2[NH+]2CCOCC2)N=N1	REAL300004614990	1	47	0.0	-86.84	359.36	4.67	-82.17
CC1=NC(C(=O)NC2CCCCC2[NH+]2CCOCC2)=CC=C1C(=O)[O-]	REAL300004614991	1	50	0.0	-61.85	371.94	6.22	-55.63
O=C([O-])C1=CC=C(C(=O)NC2CCCCC2[NH+]2CCOCC2)C=C1	REAL300004614992	1	48	0.0	-74.31	358.17	7.42	-66.89
O=C([O-])[C@@H]1CC[C@H](C(=O)NC2CCCCC2[NH+]2CCOCC2)C1	REAL300004614993	1	51	0.0	-81.05	365.57	7.02	-74.03
O=C([O-])CC1=CC=CC(C(=O)NC2CCCCC2[NH+]2CCOCC2)=C1	REAL300004614994	1	51	0.0	-78.80	380.37	8.18	-70.62
O=C([O-])C1=CC=NC(C(=O)NC2CCCCC2[NH+]2CCOCC2)=C1	REAL300004614997	1	47	0.0	-70.01	355.77	5.71	-64.30
O=C(CC1CCC(C(=O)[O-])CC1)NC1CCCCC1[NH+]1CCOCC1	REAL300004614998	1	57	0.0	-82.11	402.34	8.30	-73.81
CC(C)(CC(=O)[O-])CC(=O)NC1CCCCC1[NH+]1CCOCC1	REAL300004614999	1	53	0.0	-72.71	366.70	7.44	-65.27
CC(CC(=O)[O-])CC(=O)NC1CCCCC1[NH+]1CCOCC1	REAL300004615000	1	50	0.0	-74.86	356.95	7.06	-67.80
O=C([O-])C1=C2N=CC=C(C(=O)NC3CCCCC3[NH+]3CCOCC3)N2N=C1	REAL300004615001	1	50	0.0	-70.64	380.05	6.74	-63.90
O=C([O-])CC1=C(C(=O)NC2CCCCC2[NH+]2CCOCC2)NC2=CC=CC=C21	REAL300004615002	1	55	0.0	-82.37	410.33	8.12	-74.25
CC1=C(C(=O)NC2CCCCC2[NH+]2CCOCC2)C=C(C(=O)[O-])O1	REAL300004615004	1	48	0.0	-65.04	360.67	7.14	-57.90
O=C([O-])C1=CN(CC(=O)NC2CCCCC2[NH+]2CCOCC2)N=C1	REAL300004615006	1	48	0.0	-82.94	364.29	6.16	-76.78
O=C([O-])COC1=CC=C(C(=O)NC2CCCCC2[NH+]2CCOCC2)C=C1	REAL300004615008	1	52	0.0	-74.76	389.18	7.71	-67.05
O=C([O-])CSCCC(=O)NC1CCCCC1[NH+]1CCOCC1	REAL300004615009	1	48	0.0	-71.29	367.37	7.19	-64.10
O=C([O-])C1=CC=C(C(=O)NC2CCCCC2[NH+]2CCOCC2)N=C1	REAL300004615010	1	47	0.0	-61.68	355.58	5.69	-55.99
O=C([O-])COCC(=O)NC1CCCCC1[NH+]1CCOCC1	REAL300004615011	1	45	0.0	-77.31	337.11	5.28	-72.03
CN1N=C(C(=O)[O-])C=C1C(=O)NC1CCCCC1[NH+]1CCOCC1	REAL300004615012	1	48	0.0	-69.65	359.39	5.04	-64.61
C[C@@H]1C[C@H](C(=O)NC2CCCCC2[NH+]2CCOCC2)O[C@H]1C(=O)[O-]	REAL300004615013	1	52	0.0	-76.50	379.80	7.51	-68.99
O=C([O-])CC1=CC=C(C(=O)NC2CCCCC2[NH+]2CCOCC2)C=C1	REAL300004615014	1	51	0.0	-71.90	380.36	8.20	-63.70
O=C([O-])C=CC1=CC=C(C(=O)NC2CCCCC2[NH+]2CCOCC2)C=C1	REAL300004615015	1	52	0.0	-76.59	390.26	8.72	-67.87
O=C(C=CC1=CC(C(=O)[O-])=CO1)NC1CCCCC1[NH+]1CCOCC1	REAL300004615016	1	49	0.0	-75.42	376.61	6.82	-68.60
O=C([O-])C1=C(COCC(=O)NC2CCCCC2[NH+]2CCOCC2)OC=N1	REAL300004615017	1	51	0.0	-85.12	390.97	3.16	-81.96
O=C(C=CC1=CC=C(C(=O)[O-])O1)NC1CCCCC1[NH+]1CCOCC1	REAL300004615018	1	49	0.0	-68.78	378.14	7.16	-61.62
O=C([O-])[C@@H]1CC[C@H](C(=O)NC2CCCCC2[NH+]2CCOCC2)C1	REAL300004615019	1	51	0.0	-81.05	365.57	7.02	-74.03
CC1=CC=C(C(=O)NC2CCCCC2[NH+]2CCOCC2)C=C1C(=O)[O-]	REAL300004615020	1	51	0.0	-83.30	373.52	8.54	-74.76
O=C([O-])C1=CN=CC(C(=O)NC2CCCCC2[NH+]2CCOCC2)=C1	REAL300004615021	1	47	0.0	-75.88	352.69	6.20	-69.68
CC1=NC=C(C(=O)[O-])C=C1C(=O)NC1CCCCC1[NH+]1CCOCC1	REAL300004615022	1	50	0.0	-58.88	368.99	6.87	-52.01
O=C([O-])C1=NN(CC(=O)NC2CCCCC2[NH+]2CCOCC2)C=C1	REAL300004615023	1	48	0.0	-92.17	364.25	5.59	-86.58
O=C([O-])C1=NN(CCCC(=O)NC2CCCCC2[NH+]2CCOCC2)C=C1	REAL300004615024	1	54	0.0	-93.07	407.88	6.95	-86.12
O=C([O-])[C@@H]1CC[C@@H]1C(=O)NC1CCCCC1[NH+]1CCOCC1	REAL300004615025	1	48	0.0	-46.92	344.99	6.84	-40.08
O=C([O-])CC[C@@H]1CC[C@H](C(=O)NC2CCCCC2[NH+]2CCOCC2)O1	REAL300004615026	1	55	0.0	-81.44	401.21	7.95	-73.49
O=C(CC[C@@H]1C[C@H](C(=O)[O-])CO1)NC1CCCCC1[NH+]1CCOCC1	REAL300004615027	1	55	0.0	-74.47	399.74	6.81	-67.66
O=C([O-])[C@@H]1CC[C@@H]1C(=O)NC1CCCCC1[NH+]1CCOCC1	REAL300004615028	1	48	0.0	-46.92	344.99	6.84	-40.08
O=C([O-])[C@H]1C2C=CC(CC2)[C@H]1C(=O)NC1CCCCC1[NH+]1CCOCC1	REAL300004615030	1	56	0.0	-62.51	389.67	8.36	-54.15
CC(C)C(C(=O)[O-])C(=O)NC1CCCCC1[NH+]1CCOCC1	REAL300004615031	1	50	0.0	-41.58	350.10	6.54	-35.04
O=C([O-])[C@@H]1CCCC[C@@H]1C(=O)NC1CCCCC1[NH+]1CCOCC1	REAL300004615032	1	54	0.0	-78.69	370.92	8.76	-69.93
O=C(C[N@H+]1CCCC(C(=O)[O-])C1)NC1CCCCC1N1CCOCC1	REAL300004615033	0	56	0.0	-47.08	391.65	5.86	-41.22
O=C(C[N@@H+]1CCCC(C(=O)[O-])C1)NC1CCCCC1N1CCOCC1	REAL300004615033	1	56	0.0	-47.53	398.96	5.27	-42.26
O=C([O-])CC1=C(C(=O)NC2CCCCC2[NH+]2CCOCC2)NC2=CC=CC=C21	REAL300004615034	1	55	0.0	-82.37	410.33	8.12	-74.25
O=C([O-])C1=CN(CC(=O)NC2CCCCC2[NH+]2CCOCC2)C2=CC=CC=C12	REAL300004615035	1	55	0.0	-92.08	415.54	10.12	-81.96
O=C([O-])C1CC12CC(C(=O)NC1CCCCC1[NH+]1CCOCC1)C2	REAL300004615036	1	52	0.0	-65.91	379.93	8.36	-57.55
O=C([O-])[C@H]1C[C@@H](C(=O)NC2CCCCC2[NH+]2CCOCC2)C1	REAL300004615037	1	48	0.0	-71.33	349.67	7.00	-64.33
CC(C)[C@@]1(C(=O)[O-])C[C@@H]1C(=O)NC1CCCCC1[NH+]1CCOCC1	REAL300004615038	1	54	0.0	-70.74	389.20	8.53	-62.21
CC1=CC=C(C(=O)[O-])C=C1C(=O)NC1CCCCC1[NH+]1CCOCC1	REAL300004615039	1	51	0.0	-57.54	374.20	8.09	-49.45
CC1(C(=O)[O-])CC(C(=O)NC2CCCCC2[NH+]2CCOCC2)C1	REAL300004615040	1	51	0.0	-61.66	367.30	6.83	-54.83
O=C([O-])C1=NNC(C(=O)NC2CCCCC2[NH+]2CCOCC2)=C1	REAL300004615041	1	45	0.0	-78.46	341.39	4.42	-74.04
CC1=C(C(=O)[O-])C=NC=C1C(=O)NC1CCCCC1[NH+]1CCOCC1	REAL300004615042	1	50	0.0	-75.83	363.20	6.13	-69.70
CCCC(C(=O)[O-])C(=O)NC1CCCCC1[NH+]1CCOCC1	REAL300004615043	1	50	0.0	-44.97	364.50	6.63	-38.34
CC1=CC(C(=O)[O-])=CC=C1C(=O)NC1CCCCC1[NH+]1CCOCC1	REAL300004615044	1	51	0.0	-74.96	374.18	8.08	-66.88
O=C([O-])C1=CC=C(C(=O)NC2CCCCC2[NH+]2CCOCC2)C(Cl)=C1	REAL300004615045	1	48	0.0	-73.58	370.66	7.93	-65.65
O=C([O-])C1CC2(C1)CC(C(=O)NC1CCCCC1[NH+]1CCOCC1)C2	REAL300004615046	1	55	0.0	-76.20	398.13	8.85	-67.35
CN1C(C(=O)[O-])=CC=C1C(=O)NC1CCCCC1[NH+]1CCOCC1	REAL300004615048	1	49	0.0	-74.38	360.79	6.60	-67.78
O=C([O-])CCC1=CC=C(C(=O)NC2CCCCC2[NH+]2CCOCC2)C=C1	REAL300004615049	1	54	0.0	-74.42	401.75	9.01	-65.41
O=C([O-])CC1(CC(=O)NC2CCCCC2[NH+]2CCOCC2)CC1	REAL300004615050	1	51	0.0	-68.92	369.19	7.15	-61.77
O=C([O-])C1C(F)(F)C12CC(C(=O)NC1CCCCC1[NH+]1CCOCC1)C2	REAL300004615051	1	52	0.0	-75.33	392.22	7.92	-67.41
COC(C(=O)[O-])C(=O)NC1CCCCC1[NH+]1CCOCC1	REAL300004615053	1	45	0.0	-56.31	333.55	5.15	-51.16
C[C@]1(C(=O)NC2CCCCC2[NH+]2CCOCC2)C[C@H]1C(=O)[O-]	REAL300004615054	1	48	0.0	-77.82	347.75	8.05	-69.77
CC1=C(C(=O)NC2CCCCC2[NH+]2CCOCC2)C=C(C(=O)[O-])S1	REAL300004615055	1	48	0.0	-59.57	368.60	7.27	-52.30
COC1=CC(C(=O)[O-])=C(Cl)C(C(=O)NC2CCCCC2[NH+]2CCOCC2)=C1	REAL300004615057	1	52	0.0	-77.26	395.89	7.11	-70.15
O=C([O-])C1=NC=CC=C1CCC(=O)NC1CCCCC1[NH+]1CCOCC1	REAL300004615059	1	53	0.0	-74.54	390.93	6.84	-67.70
O=C(/C=C/C1=CC=C(C(=O)[O-])C=C1)NC1CCCCC1[NH+]1CCOCC1	REAL300004615060	1	52	0.0	-79.28	392.70	8.61	-70.67
O=C([O-])C1=CSC2=C1NC(C(=O)NC1CCCCC1[NH+]1CCOCC1)=C2	REAL300004615061	1	49	0.0	-60.94	383.35	6.43	-54.51
O=C([O-])C1=CC2=C(C=C(C(=O)NC3CCCCC3[NH+]3CCOCC3)N2)S1	REAL300004615062	1	49	0.0	-76.30	383.53	6.56	-69.74
O=C([O-])C1=COC2=C1NC(C(=O)NC1CCCCC1[NH+]1CCOCC1)=C2	REAL300004615063	1	49	0.0	-64.75	374.05	6.16	-58.59
CC1=C(C(=O)[O-])C=CC=C1C(=O)NC1CCCCC1[NH+]1CCOCC1	REAL300004615064	1	51	0.0	-82.83	368.40	8.00	-74.83
O=C(C=CC1=CC=C(C(=O)[O-])N=C1)NC1CCCCC1[NH+]1CCOCC1	REAL300004615065	1	51	0.0	-80.13	387.83	7.44	-72.69
O=C([O-])[C@H]1[C@@H]2CC[C@@H](O2)[C@H]1C(=O)NC1CCCCC1[NH+]1CCOCC1	REAL300004615067	1	53	0.0	-50.35	371.57	5.92	-44.43
O=C([O-])C1=CC=CC2=C(C(=O)NC3CCCCC3[NH+]3CCOCC3)C=CC=C12	REAL300004615068	1	54	0.0	-82.71	394.25	9.51	-73.20
CC(C)[C@]1(C(=O)NC2CCCCC2[NH+]2CCOCC2)C[C@H]1C(=O)[O-]	REAL300004615069	1	54	0.0	-67.16	384.71	7.90	-59.26
CC1=CC(C(=O)[O-])=CC=C1CC(=O)NC1CCCCC1[NH+]1CCOCC1	REAL300004615070	1	54	0.0	-88.17	398.91	9.14	-79.03
O=C([O-])C1=CSC(CC(=O)NC2CCCCC2[NH+]2CCOCC2)=C1	REAL300004615071	1	48	0.0	-85.19	373.76	7.82	-77.37
O=C([O-])C1=CC=C(CC(=O)NC2CCCCC2[NH+]2CCOCC2)C=C1F	REAL300004615072	1	51	0.0	-90.75	387.39	8.12	-82.63
CC1(C)[C@H](C(=O)[O-])[C@@H]1C(=O)NC1CCCCC1[NH+]1CCOCC1	REAL300004615073	1	51	0.0	-54.21	364.10	7.56	-46.65
CC(C)N1C=CC(CNC(=O)C[N@@H+]2CCCC(C(=O)[O-])C2)=N1	REAL300004615148	0	46	0.0	-47.62	353.58	6.46	-41.16
CC(C)N1C=CC(CNC(=O)C[N@H+]2CCCC(C(=O)[O-])C2)=N1	REAL300004615148	1	46	0.0	-49.67	359.78	6.49	-43.18
O=C([O-])C1=CC=C(C(=O)N2CC[NH+](CC3CCOCC3)CC2)C=C1	REAL300004615180	0	48	0.0	-80.49	357.90	8.33	-72.16
O=C([O-])COC1=CC=CC(C(=O)N2CC[NH+](CC3CCOCC3)CC2)=C1	REAL300004615181	0	52	0.0	-90.66	389.30	8.63	-82.03
O=C([O-])C1=CC=CC(C(=O)N2CC[NH+](CC3CCOCC3)CC2)=C1	REAL300004615182	0	48	0.0	-90.74	358.02	8.35	-82.39
O=C([O-])C1=CC=C(C(=O)N2CC[NH+](CC3CCOCC3)CC2)S1	REAL300004615183	0	45	0.0	-74.23	352.03	7.51	-66.72
O=C([O-])C1=CC=CC(C(=O)N2CC[NH+](CC3CCOCC3)CC2)=N1	REAL300004615184	0	47	0.0	-60.28	356.21	7.42	-52.86
CC(SC1=CC=CC=C1C(=O)N1CC[NH+](CC2CCOCC2)CC1)C(=O)[O-]	REAL300004615185	0	55	0.0	-74.77	419.11	10.27	-64.50
O=C([O-])C1=CC=C(CCC(=O)N2CC[NH+](CC3CCOCC3)CC2)C=C1	REAL300004615186	0	54	0.0	-84.99	407.01	10.27	-74.72
O=C([O-])C1=CC(C(=O)N2CC[NH+](CC3CCOCC3)CC2)=CC=N1	REAL300004615187	0	47	0.0	-96.04	354.21	6.58	-89.46
O=C([O-])C1=CC=C(C=CC(=O)N2CC[NH+](CC3CCOCC3)CC2)C=C1	REAL300004615188	0	52	0.0	-85.65	394.34	9.93	-75.72
O=C([O-])C1=CC(C(=O)N2CC[NH+](CC3CCOCC3)CC2)=CC([N+](=O)[O-])=C1	REAL300004615189	0	50	0.0	-63.10	386.36	8.99	-54.11
O=C([O-])C1=CC(C(=O)N2CC[NH+](CC3CCOCC3)CC2)=CC([N+](=O)[O-])=C1	REAL300004615190	0	50	0.0	-63.10	386.36	8.99	-54.11
O=C([O-])C1=NN(C2=CC=CC=C2)C(C(=O)N2CC[NH+](CC3CCOCC3)CC2)=C1	REAL300004615191	0	55	0.0	-78.06	416.32	9.52	-68.54
O=C([O-])C1=CC=C(C(=O)N2CC[NH+](CC3CCOCC3)CC2)O1	REAL300004615192	0	45	0.0	-65.06	344.50	7.16	-57.90
O=C([O-])C1=CC=CC=C1CCC(=O)N1CC[NH+](CC2CCOCC2)CC1	REAL300004615193	0	54	0.0	-74.96	397.87	9.97	-64.99
CC1=CC(C(=O)N2CC[NH+](CC3CCOCC3)CC2)=CC(C)=C1OCC(=O)[O-]	REAL300004615194	0	58	0.0	-83.33	431.77	10.07	-73.26
O=C([O-])C1=CC=CC(CC(=O)N2CC[NH+](CC3CCOCC3)CC2)=C1	REAL300004615195	0	51	0.0	-92.06	385.52	9.43	-82.63
O=C([O-])C1CCCC(C(=O)N2CC[NH+](CC3CCOCC3)CC2)C1	REAL300004615196	0	54	0.0	-89.62	381.88	8.64	-80.98
O=C([O-])C1=CC=C(C(=O)N2CC[NH+](CC3CCOCC3)CC2)C=N1	REAL300004615197	0	47	0.0	-80.28	353.80	6.46	-73.82
O=C([O-])C1=CC=C(C(=O)N2CC[NH+](CC3CCOCC3)CC2)N=C1	REAL300004615198	0	47	0.0	-67.81	355.37	7.51	-60.30
CC(C)(CC(=O)[O-])CC(=O)N1CC[NH+](CC2CCOCC2)CC1	REAL300004615199	0	53	0.0	-79.57	369.98	8.17	-71.40
O=C([O-])C1=CC=C(C(=O)N2CC[NH+](CC3CCOCC3)CC2)C(F)=C1	REAL300004615200	0	48	0.0	-78.72	367.07	8.49	-70.23
O=C([O-])C1=CN=C(C(=O)N2CC[NH+](CC3CCOCC3)CC2)C=N1	REAL300004615201	0	46	0.0	-71.08	350.80	5.65	-65.43
O=C([O-])[C@H]1CC[C@H](C(=O)N2CC[NH+](CC3CCOCC3)CC2)CC1	REAL300004615202	0	54	0.0	-79.32	385.76	8.84	-70.48
O=C([O-])C1CCC(C(=O)N2CC[NH+](CC3CCOCC3)CC2)CC1	REAL300004615203	0	54	0.0	-87.48	376.77	8.52	-78.96
O=C([O-])C1=CC=C(CC(=O)N2CC[NH+](CC3CCOCC3)CC2)C=C1	REAL300004615204	0	51	0.0	-94.10	385.49	9.42	-84.68
O=C([O-])C1=CN(CC(=O)N2CC[NH+](CC3CCOCC3)CC2)N=N1	REAL300004615205	0	47	0.0	-95.52	362.64	5.36	-90.16
CC1=NC(C(=O)N2CC[NH+](CC3CCOCC3)CC2)=CC=C1C(=O)[O-]	REAL300004615206	0	50	0.0	-70.31	375.88	8.11	-62.20
O=C([O-])C1=CC=C(C(=O)N2CC[NH+](CC3CCOCC3)CC2)C=C1	REAL300004615207	0	48	0.0	-80.49	357.90	8.33	-72.16
O=C([O-])[C@@H]1CC[C@H](C(=O)N2CC[NH+](CC3CCOCC3)CC2)C1	REAL300004615208	0	51	0.0	-88.33	364.81	8.12	-80.21
O=C([O-])CC1=CC=CC(C(=O)N2CC[NH+](CC3CCOCC3)CC2)=C1	REAL300004615209	0	51	0.0	-84.01	380.40	9.12	-74.89
O=C([O-])CC1=C(C(=O)N2CC[NH+](CC3CCOCC3)CC2)C=CO1	REAL300004615210	0	48	0.0	-71.35	362.28	7.45	-63.90
CC1=COC(CC(=O)[O-])=C1C(=O)N1CC[NH+](CC2CCOCC2)CC1	REAL300004615211	0	51	0.0	-49.47	381.42	7.94	-41.53
O=C([O-])C1=CC=NC(C(=O)N2CC[NH+](CC3CCOCC3)CC2)=C1	REAL300004615212	0	47	0.0	-77.73	355.49	7.52	-70.21
O=C([O-])C12CC(C(=O)N3CC[NH+](CC4CCOCC4)CC3)(C1)C2	REAL300004615213	0	49	0.0	-78.33	359.00	8.09	-70.24
O=C([O-])C1(C(=O)N2CC[NH+](CC3CCOCC3)CC2)CCC1	REAL300004615214	0	48	0.0	-57.63	341.97	7.33	-50.30
O=C([O-])C1CCC(CC(=O)N2CC[NH+](CC3CCOCC3)CC2)CC1	REAL300004615215	0	57	0.0	-70.70	397.27	9.41	-61.29
O=C([O-])C12CCC(C(=O)N3CC[NH+](CC4CCOCC4)CC3)(CC1)C2	REAL300004615216	0	55	0.0	-91.38	386.77	8.80	-82.58
O=C([O-])C12CCC(C(=O)N3CC[NH+](CC4CCOCC4)CC3)(CC1)CC2	REAL300004615217	0	58	0.0	-83.99	395.89	9.10	-74.89
CC(C)(CC(=O)[O-])CC(=O)N1CC[NH+](CC2CCOCC2)CC1	REAL300004615218	0	53	0.0	-79.57	369.98	8.17	-71.40
CC(CC(=O)[O-])CC(=O)N1CC[NH+](CC2CCOCC2)CC1	REAL300004615219	0	50	0.0	-81.26	360.34	7.84	-73.42
O=C([O-])C1=C2N=CC=C(C(=O)N3CC[NH+](CC4CCOCC4)CC3)N2N=C1	REAL300004615220	0	50	0.0	-92.18	389.01	7.43	-84.75
O=C([O-])CC1=C(C(=O)N2CC[NH+](CC3CCOCC3)CC2)NC2=CC=CC=C21	REAL300004615221	0	55	0.0	-76.65	414.94	9.00	-67.65
O=C([O-])C1=CC(C(=O)N2CC[NH+](CC3CCOCC3)CC2)=NO1	REAL300004615222	0	44	0.0	-68.27	338.92	6.60	-61.67
O=C([O-])C1(C(=O)N2CC[NH+](CC3CCOCC3)CC2)CCCC1	REAL300004615223	0	51	0.0	-60.40	359.32	7.74	-52.66
CC1=C(C(=O)N2CC[NH+](CC3CCOCC3)CC2)C=C(C(=O)[O-])O1	REAL300004615224	0	48	0.0	-71.99	364.73	7.66	-64.33
CC1=C(C(=O)[O-])OC(C(=O)N2CC[NH+](CC3CCOCC3)CC2)=C1	REAL300004615225	0	48	0.0	-64.19	362.42	7.76	-56.43
O=C([O-])C1=CN(CC(=O)N2CC[NH+](CC3CCOCC3)CC2)N=C1	REAL300004615226	0	48	0.0	-91.20	367.64	6.86	-84.34
O=C([O-])C=CC1=CC=C(C(=O)N2CC[NH+](CC3CCOCC3)CC2)O1	REAL300004615227	0	49	0.0	-68.75	377.62	8.39	-60.36
O=C([O-])C1(C(=O)N2CC[NH+](CC3CCOCC3)CC2)CC2(CCC2)C1	REAL300004615228	0	55	0.0	-60.24	387.49	8.99	-51.25
O=C([O-])COC1=CC=C(C(=O)N2CC[NH+](CC3CCOCC3)CC2)C=C1	REAL300004615229	0	52	0.0	-81.88	389.25	8.66	-73.22
O=C([O-])CSCCC(=O)N1CC[NH+](CC2CCOCC2)CC1	REAL300004615230	0	48	0.0	-77.70	370.66	7.94	-69.76
O=C([O-])C1=CC=C(C(=O)N2CC[NH+](CC3CCOCC3)CC2)N=C1	REAL300004615231	0	47	0.0	-67.81	355.37	7.51	-60.30
O=C([O-])COCC(=O)N1CC[NH+](CC2CCOCC2)CC1	REAL300004615232	0	45	0.0	-84.90	339.87	6.66	-78.24
CN1N=C(C(=O)[O-])C=C1C(=O)N1CC[NH+](CC2CCOCC2)CC1	REAL300004615233	0	48	0.0	-76.29	359.57	6.11	-70.18
C[C@@H]1C[C@H](C(=O)N2CC[NH+](CC3CCOCC3)CC2)O[C@H]1C(=O)[O-]	REAL300004615234	0	52	0.0	-85.80	379.66	8.11	-77.69
CC(C)(CCC(=O)[O-])C(=O)N1CC[NH+](CC2CCOCC2)CC1	REAL300004615235	0	53	0.0	-87.07	370.05	7.68	-79.39
O=C([O-])CC1=CC=C(C(=O)N2CC[NH+](CC3CCOCC3)CC2)C=C1	REAL300004615236	0	51	0.0	-79.24	380.87	9.14	-70.10
O=C([O-])C=CC1=CC=C(C(=O)N2CC[NH+](CC3CCOCC3)CC2)C=C1	REAL300004615237	0	52	0.0	-82.60	391.05	9.62	-72.98
O=C([O-])C1=COC(C=CC(=O)N2CC[NH+](CC3CCOCC3)CC2)=C1	REAL300004615238	0	49	0.0	-82.02	378.75	8.16	-73.86
O=C([O-])CCC1=CC=CC=C1C(=O)N1CC[NH+](CC2CCOCC2)CC1	REAL300004615239	0	54	0.0	-76.23	399.82	9.88	-66.35
O=C([O-])C1=C(COCC(=O)N2CC[NH+](CC3CCOCC3)CC2)OC=N1	REAL300004615240	0	51	0.0	-88.07	393.71	4.54	-83.53
O=C([O-])C1=CC=C(C=CC(=O)N2CC[NH+](CC3CCOCC3)CC2)O1	REAL300004615241	0	49	0.0	-74.31	380.47	8.54	-65.77
O=C([O-])[C@@H]1CC[C@H](C(=O)N2CC[NH+](CC3CCOCC3)CC2)C1	REAL300004615242	0	51	0.0	-88.33	364.81	8.12	-80.21
CC1=CC=C(C(=O)N2CC[NH+](CC3CCOCC3)CC2)C=C1C(=O)[O-]	REAL300004615243	0	51	0.0	-85.80	377.08	8.95	-76.85
O=C([O-])C1=CN=CC(C(=O)N2CC[NH+](CC3CCOCC3)CC2)=C1	REAL300004615244	0	47	0.0	-66.05	354.90	6.56	-59.49
CC1=NC=C(C(=O)[O-])C=C1C(=O)N1CC[NH+](CC2CCOCC2)CC1	REAL300004615245	0	50	0.0	-68.94	373.95	7.23	-61.71
O=C([O-])C1=NN(CC(=O)N2CC[NH+](CC3CCOCC3)CC2)C=C1	REAL300004615246	0	48	0.0	-103.27	366.92	6.87	-96.40
O=C([O-])C1=NN(CCCC(=O)N2CC[NH+](CC3CCOCC3)CC2)C=C1	REAL300004615247	0	54	0.0	-102.50	410.62	8.32	-94.18
O=C([O-])[C@@H]1CC[C@@H]1C(=O)N1CC[NH+](CC2CCOCC2)CC1	REAL300004615248	0	48	0.0	-66.04	347.32	7.54	-58.50
O=C([O-])CC[C@@H]1CC[C@H](C(=O)N2CC[NH+](CC3CCOCC3)CC2)O1	REAL300004615249	0	55	0.0	-90.90	401.09	8.53	-82.37
O=C([O-])[C@@H]1CO[C@H](CCC(=O)N2CC[NH+](CC3CCOCC3)CC2)C1	REAL300004615250	0	55	0.0	-80.68	403.02	7.57	-73.11
O=C([O-])[C@@H]1CC[C@@H]1C(=O)N1CC[NH+](CC2CCOCC2)CC1	REAL300004615251	0	48	0.0	-66.04	347.32	7.54	-58.50
CC1=C(C(=O)N2CC[NH+](CC3CCOCC3)CC2)OC(C(=O)[O-])=C1	REAL300004615252	0	48	0.0	-65.34	362.25	7.84	-57.50
O=C([O-])[C@H]1C2C=CC(CC2)[C@H]1C(=O)N1CC[NH+](CC2CCOCC2)CC1	REAL300004615253	0	56	0.0	-73.83	383.55	9.92	-63.91
CC(C)C(C(=O)[O-])C(=O)N1CC[NH+](CC2CCOCC2)CC1	REAL300004615254	0	50	0.0	-49.39	349.39	7.43	-41.96
O=C([O-])[C@@H]1CCCC[C@@H]1C(=O)N1CC[NH+](CC2CCOCC2)CC1	REAL300004615255	0	54	0.0	-74.46	372.27	9.22	-65.24
O=C([O-])C1CCC[N@H+](CC(=O)N2CCN(CC3CCOCC3)CC2)C1	REAL300004615256	1	56	0.0	-44.69	395.30	6.52	-38.17
O=C([O-])C1CCC[N@@H+](CC(=O)N2CCN(CC3CCOCC3)CC2)C1	REAL300004615256	1	56	0.0	-48.24	401.72	6.93	-41.31
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CC(C)(C(=O)[O-])C(=O)NCC1([NH+]2CCCCC2)CCOCC1	REAL300004615506	0	50	0.0	-73.83	340.15	7.52	-66.31
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CN1CCC([N@@H+]2CCC(NC(=O)C3=CC=C(C(=O)[O-])C=C3)C2)CC1	REAL300004616549	0	49	0.0	-77.67	373.40	6.58	-71.09
CN1CCC([N@H+]2CCC(NC(=O)C3=CC=C(C(=O)[O-])C=C3)C2)CC1	REAL300004616549	1	49	0.0	-76.97	372.47	6.48	-70.49
C[NH+]1CCC(N2CCC(NC(=O)C3=CC=C(C(=O)[O-])C=C3)C2)CC1	REAL300004616549	1	49	0.0	-75.49	373.48	6.57	-68.92
C[NH+]1CCC(N2CCC(NC(=O)C3=CC=CC(OCC(=O)[O-])=C3)C2)CC1	REAL300004616550	0	53	0.0	-83.09	404.57	6.84	-76.25
CN1CCC([N@@H+]2CCC(NC(=O)C3=CC=CC(OCC(=O)[O-])=C3)C2)CC1	REAL300004616550	1	53	0.0	-82.98	405.12	6.80	-76.18
CN1CCC([N@H+]2CCC(NC(=O)C3=CC=CC(OCC(=O)[O-])=C3)C2)CC1	REAL300004616550	1	53	0.0	-84.08	404.62	6.85	-77.23
CN1CCC([N@@H+]2CCC(NC(=O)C3=CC=CC(C(=O)[O-])=C3)C2)CC1	REAL300004616551	0	49	0.0	-86.51	373.76	6.60	-79.91
CN1CCC([N@H+]2CCC(NC(=O)C3=CC=CC(C(=O)[O-])=C3)C2)CC1	REAL300004616551	1	49	0.0	-87.19	373.55	6.57	-80.62
C[NH+]1CCC(N2CCC(NC(=O)C3=CC=CC(C(=O)[O-])=C3)C2)CC1	REAL300004616551	1	49	0.0	-87.50	374.16	6.51	-80.99
C[NH+]1CCC(N2CCC(NC(=O)C3=CC=C(C(=O)[O-])S3)C2)CC1	REAL300004616552	0	46	0.0	-69.54	367.81	5.66	-63.88
CN1CCC([N@@H+]2CCC(NC(=O)C3=CC=C(C(=O)[O-])S3)C2)CC1	REAL300004616552	1	46	0.0	-68.99	368.05	5.77	-63.22
CN1CCC([N@H+]2CCC(NC(=O)C3=CC=C(C(=O)[O-])S3)C2)CC1	REAL300004616552	1	46	0.0	-69.25	367.84	5.74	-63.51
C[NH+]1CCC(N2CCC(NC(=O)C3=CC=CC(C(=O)[O-])=N3)C2)CC1	REAL300004616553	0	48	0.0	-66.41	371.65	4.78	-61.63
CN1CCC([N@@H+]2CCC(NC(=O)C3=CC=CC(C(=O)[O-])=N3)C2)CC1	REAL300004616553	1	48	0.0	-60.14	372.19	4.88	-55.26
CN1CCC([N@H+]2CCC(NC(=O)C3=CC=CC(C(=O)[O-])=N3)C2)CC1	REAL300004616553	1	48	0.0	-61.06	371.66	4.84	-56.22
CC(SC1=CC=CC=C1C(=O)NC1CCN(C2CC[NH+](C)CC2)C1)C(=O)[O-]	REAL300004616554	0	56	0.0	-87.42	426.54	8.27	-79.15
CC(SC1=CC=CC=C1C(=O)NC1CC[N@@H+](C2CCN(C)CC2)C1)C(=O)[O-]	REAL300004616554	1	56	0.0	-80.90	428.60	8.43	-72.47
CC(SC1=CC=CC=C1C(=O)NC1CC[N@H+](C2CCN(C)CC2)C1)C(=O)[O-]	REAL300004616554	1	56	0.0	-81.54	426.78	8.30	-73.24
CN1CCC([N@@H+]2CCC(NC(=O)CCC3=CC=C(C(=O)[O-])C=C3)C2)CC1	REAL300004616555	0	55	0.0	-80.86	419.48	8.07	-72.79
CN1CCC([N@H+]2CCC(NC(=O)CCC3=CC=C(C(=O)[O-])C=C3)C2)CC1	REAL300004616555	1	55	0.0	-80.42	418.69	7.93	-72.49
C[NH+]1CCC(N2CCC(NC(=O)CCC3=CC=C(C(=O)[O-])C=C3)C2)CC1	REAL300004616555	1	55	0.0	-80.51	420.22	8.00	-72.51
C[NH+]1CCC(N2CCC(NC(=O)C3=CC=NC(C(=O)[O-])=C3)C2)CC1	REAL300004616556	0	48	0.0	-88.87	370.24	4.75	-84.12
CN1CCC([N@@H+]2CCC(NC(=O)C3=CC=NC(C(=O)[O-])=C3)C2)CC1	REAL300004616556	1	48	0.0	-89.23	369.85	4.84	-84.39
CN1CCC([N@H+]2CCC(NC(=O)C3=CC=NC(C(=O)[O-])=C3)C2)CC1	REAL300004616556	1	48	0.0	-88.75	370.11	4.78	-83.97
CN1CCC([N@@H+]2CCC(NC(=O)C=CC3=CC=C(C(=O)[O-])C=C3)C2)CC1	REAL300004616557	0	53	0.0	-80.66	408.27	7.77	-72.89
CN1CCC([N@H+]2CCC(NC(=O)C=CC3=CC=C(C(=O)[O-])C=C3)C2)CC1	REAL300004616557	1	53	0.0	-81.13	408.07	7.77	-73.36
C[NH+]1CCC(N2CCC(NC(=O)C=CC3=CC=C(C(=O)[O-])C=C3)C2)CC1	REAL300004616557	1	53	0.0	-80.01	408.67	7.70	-72.31
C[NH+]1CCC(N2CCC(NC(=O)C3=CC(C(=O)[O-])=CC([N+](=O)[O-])=C3)C2)CC1	REAL300004616558	0	51	0.0	-62.76	401.07	7.15	-55.61
CN1CCC([N@@H+]2CCC(NC(=O)C3=CC(C(=O)[O-])=CC([N+](=O)[O-])=C3)C2)CC1	REAL300004616558	1	51	0.0	-63.06	401.93	7.26	-55.80
CN1CCC([N@H+]2CCC(NC(=O)C3=CC(C(=O)[O-])=CC([N+](=O)[O-])=C3)C2)CC1	REAL300004616558	1	51	0.0	-63.34	402.19	7.20	-56.14
C[NH+]1CCC(N2CCC(NC(=O)C3=CC(C(=O)[O-])=CC([N+](=O)[O-])=C3)C2)CC1	REAL300004616559	0	51	0.0	-62.76	401.07	7.15	-55.61
CN1CCC([N@@H+]2CCC(NC(=O)C3=CC(C(=O)[O-])=CC([N+](=O)[O-])=C3)C2)CC1	REAL300004616559	1	51	0.0	-63.06	401.93	7.26	-55.80
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CN1CCC([N@H+]2CCC(NC(=O)C3=CC=C(C(=O)[O-])C=C3F)C2)CC1	REAL300004616568	1	49	0.0	-78.22	378.07	6.65	-71.57
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CN1CCC([N@@H+]2CCC(NC(=O)C3=CN=C(C(=O)[O-])C=N3)C2)CC1	REAL300004616569	1	47	0.0	-69.13	366.74	2.98	-66.15
CN1CCC([N@H+]2CCC(NC(=O)C3=CN=C(C(=O)[O-])C=N3)C2)CC1	REAL300004616569	1	47	0.0	-69.26	366.54	2.99	-66.27
CN1CCC([N@@H+]2CCC(NC(=O)[C@H]3CC[C@H](C(=O)[O-])CC3)C2)CC1	REAL300004616570	0	55	0.0	-76.08	399.88	6.82	-69.26
CN1CCC([N@H+]2CCC(NC(=O)[C@H]3CC[C@H](C(=O)[O-])CC3)C2)CC1	REAL300004616570	1	55	0.0	-75.09	397.42	6.65	-68.44
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CN1CCC([N@@H+]2CCC(NC(=O)CC3=CC=C(C(=O)[O-])C=C3)C2)CC1	REAL300004616572	0	52	0.0	-87.80	398.08	7.26	-80.54
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CN1CCC([N@@H+]2CCC(NC(=O)C3=CC=CC(CC(=O)[O-])=C3)C2)CC1	REAL300004616577	0	52	0.0	-78.94	396.23	7.29	-71.65
CN1CCC([N@H+]2CCC(NC(=O)C3=CC=CC(CC(=O)[O-])=C3)C2)CC1	REAL300004616577	1	52	0.0	-79.85	395.75	7.34	-72.51
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CN1CCC([N@@H+]2CCC(NC(=O)C3=C(CC(=O)[O-])OC=C3)C2)CC1	REAL300004616578	1	49	0.0	-76.27	376.21	5.49	-70.78
CN1CCC([N@H+]2CCC(NC(=O)C3=C(CC(=O)[O-])OC=C3)C2)CC1	REAL300004616578	1	49	0.0	-76.86	376.00	5.50	-71.36
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CN1CCC([N@@H+]2CCC(NC(=O)C3=CC(C(=O)[O-])=CC=N3)C2)CC1	REAL300004616579	1	48	0.0	-73.65	371.16	4.86	-68.79
CN1CCC([N@H+]2CCC(NC(=O)C3=CC(C(=O)[O-])=CC=N3)C2)CC1	REAL300004616579	1	48	0.0	-73.63	371.14	4.86	-68.77
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CN1CCC([N@@H+]2CCC(NC(=O)CC3(CC(=O)[O-])CC3)C2)CC1	REAL300004616643	0	52	0.0	-65.67	386.01	6.30	-59.37
CN1CCC([N@H+]2CCC(NC(=O)CC3(CC(=O)[O-])CC3)C2)CC1	REAL300004616643	1	52	0.0	-65.97	385.22	6.16	-59.81
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CN1CCC([N@@H+]2CCC(NC(=O)C3=CC4=C(C(=O)[O-])C=CC=C4S3)C2)CC1	REAL300004616650	1	52	0.0	-84.13	407.33	7.75	-76.38
CN1CCC([N@H+]2CCC(NC(=O)C3=CC4=C(C(=O)[O-])C=CC=C4S3)C2)CC1	REAL300004616650	1	52	0.0	-84.46	408.71	7.85	-76.61
CN1CCC([N@@H+]2CCC(NC(=O)CCC3=CC=CN=C3C(=O)[O-])C2)CC1	REAL300004616651	0	54	0.0	-75.56	407.02	6.04	-69.52
CN1CCC([N@H+]2CCC(NC(=O)CCC3=CC=CN=C3C(=O)[O-])C2)CC1	REAL300004616651	1	54	0.0	-75.21	406.22	5.90	-69.31
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CN1CCC([N@@H+]2CCC(NC(=O)C34CC(C(=O)[O-])(C3)CO4)C2)CC1	REAL300004616652	1	51	0.0	-69.99	384.20	4.07	-65.92
CN1CCC([N@H+]2CCC(NC(=O)C34CC(C(=O)[O-])(C3)CO4)C2)CC1	REAL300004616652	1	51	0.0	-69.19	384.30	4.13	-65.06
CN1CCC([N@@H+]2CCC(NC(=O)/C=C/C3=CC=C(C(=O)[O-])C=C3)C2)CC1	REAL300004616653	0	53	0.0	-80.63	408.27	7.77	-72.86
CN1CCC([N@H+]2CCC(NC(=O)/C=C/C3=CC=C(C(=O)[O-])C=C3)C2)CC1	REAL300004616653	1	53	0.0	-80.51	407.15	7.63	-72.88
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CC1CC1(C(=O)[O-])C(=O)NC1CC[N@H+](C2CCN(C)CC2)C1	REAL300004616654	1	49	0.0	-52.57	362.52	5.82	-46.75
CC1CC1(C(=O)[O-])C(=O)NC1CCN(C2CC[NH+](C)CC2)C1	REAL300004616654	1	49	0.0	-60.31	360.61	5.63	-54.68
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CN1CCC([N@H+]2CCC(NC(=O)C3(C(=O)[O-])CC4(CCC4)C3)C2)CC1	REAL300004616655	1	56	0.0	-53.24	403.77	7.13	-46.11
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CN1CCC([N@H+]2CCC(NC(=O)C3=CC4=C(N3)C(C(=O)[O-])=CS4)C2)CC1	REAL300004616657	1	50	0.0	-66.34	398.70	5.60	-60.74
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CN1CCC([N@@H+]2CCC(NC(=O)C3=CC4=C(C=C(C(=O)[O-])S4)N3)C2)CC1	REAL300004616658	1	50	0.0	-78.92	399.10	5.72	-73.20
CN1CCC([N@H+]2CCC(NC(=O)C3=CC4=C(C=C(C(=O)[O-])S4)N3)C2)CC1	REAL300004616658	1	50	0.0	-79.34	398.91	5.72	-73.62
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CN1CCC([N@@H+]2CCC(NC(=O)C3=CC4=C(N3)C(C(=O)[O-])=CO4)C2)CC1	REAL300004616659	1	50	0.0	-68.39	390.27	4.72	-63.67
CN1CCC([N@H+]2CCC(NC(=O)C3=CC4=C(N3)C(C(=O)[O-])=CO4)C2)CC1	REAL300004616659	1	50	0.0	-68.47	390.06	4.73	-63.74
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CN1CCC([N@@H+]2CCC(NC(=O)C=CC3=CC=C(C(=O)[O-])N=C3)C2)CC1	REAL300004616661	0	52	0.0	-82.37	403.83	5.99	-76.38
CN1CCC([N@H+]2CCC(NC(=O)C=CC3=CC=C(C(=O)[O-])N=C3)C2)CC1	REAL300004616661	1	52	0.0	-82.36	403.85	5.99	-76.37
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CN1CCC([N@@H+]2CCC(NC(=O)C3=CC(C(=O)[O-])=CS3)C2)CC1	REAL300004616663	1	46	0.0	-80.87	366.96	5.58	-75.29
CN1CCC([N@H+]2CCC(NC(=O)C3=CC(C(=O)[O-])=CS3)C2)CC1	REAL300004616663	1	46	0.0	-80.57	367.28	5.54	-75.03
CN1CCC([N@@H+]2CCC(NC(=O)[C@@H]3[C@H]4CC[C@H](O4)[C@@H]3C(=O)[O-])C2)CC1	REAL300004616664	0	54	0.0	-65.56	393.79	4.85	-60.71
CN1CCC([N@H+]2CCC(NC(=O)[C@@H]3[C@H]4CC[C@H](O4)[C@@H]3C(=O)[O-])C2)CC1	REAL300004616664	1	54	0.0	-62.88	392.40	4.94	-57.94
C[NH+]1CCC(N2CCC(NC(=O)[C@@H]3[C@H]4CC[C@H](O4)[C@@H]3C(=O)[O-])C2)CC1	REAL300004616664	1	54	0.0	-80.90	392.29	4.99	-75.91
CN1CCC([N@@H+]2CCC(NC(=O)C3=CC=CC4=C(C(=O)[O-])C=CC=C34)C2)CC1	REAL300004616665	0	55	0.0	-84.42	409.74	8.66	-75.76
CN1CCC([N@H+]2CCC(NC(=O)C3=CC=CC4=C(C(=O)[O-])C=CC=C34)C2)CC1	REAL300004616665	1	55	0.0	-85.01	409.55	8.65	-76.36
C[NH+]1CCC(N2CCC(NC(=O)C3=CC=CC4=C(C(=O)[O-])C=CC=C34)C2)CC1	REAL300004616665	1	55	0.0	-81.79	409.52	8.57	-73.22
CC(C)[C@]1(C(=O)NC2CC[N@@H+](C3CCN(C)CC3)C2)C[C@H]1C(=O)[O-]	REAL300004616666	0	55	0.0	-51.01	400.94	6.81	-44.20
CC(C)[C@]1(C(=O)NC2CC[N@H+](C3CCN(C)CC3)C2)C[C@H]1C(=O)[O-]	REAL300004616666	1	55	0.0	-52.71	398.66	6.75	-45.96
CC(C)[C@]1(C(=O)NC2CCN(C3CC[NH+](C)CC3)C2)C[C@H]1C(=O)[O-]	REAL300004616666	1	55	0.0	-85.16	400.75	6.62	-78.54
CC1=CC(C(=O)[O-])=CC=C1CC(=O)NC1CC[N@@H+](C2CCN(C)CC2)C1	REAL300004616667	0	55	0.0	-89.50	414.80	7.72	-81.78
CC1=CC(C(=O)[O-])=CC=C1CC(=O)NC1CC[N@H+](C2CCN(C)CC2)C1	REAL300004616667	1	55	0.0	-88.12	414.00	7.59	-80.53
CC1=CC(C(=O)[O-])=CC=C1CC(=O)NC1CCN(C2CC[NH+](C)CC2)C1	REAL300004616667	1	55	0.0	-89.64	414.29	7.63	-82.01
CN1CCC([N@@H+]2CCC(NC(=O)CC3=CC(C(=O)[O-])=CS3)C2)CC1	REAL300004616668	0	49	0.0	-84.46	389.59	6.39	-78.07
CN1CCC([N@H+]2CCC(NC(=O)CC3=CC(C(=O)[O-])=CS3)C2)CC1	REAL300004616668	1	49	0.0	-83.08	388.68	6.29	-76.79
C[NH+]1CCC(N2CCC(NC(=O)CC3=CC(C(=O)[O-])=CS3)C2)CC1	REAL300004616668	1	49	0.0	-85.14	389.71	6.38	-78.76
CN1CCC([N@@H+]2CCC(NC(=O)CC3=CC=C(C(=O)[O-])C(F)=C3)C2)CC1	REAL300004616669	0	52	0.0	-90.86	402.63	7.28	-83.58
CN1CCC([N@H+]2CCC(NC(=O)CC3=CC=C(C(=O)[O-])C(F)=C3)C2)CC1	REAL300004616669	1	52	0.0	-89.64	401.84	7.15	-82.49
C[NH+]1CCC(N2CCC(NC(=O)CC3=CC=C(C(=O)[O-])C(F)=C3)C2)CC1	REAL300004616669	1	52	0.0	-91.12	402.12	7.20	-83.92
CN1CCC([N@@H+]2CCC(NC(=O)[C@H]3[C@@H](C(=O)[O-])C3(C)C)C2)CC1	REAL300004616670	0	52	0.0	-71.90	380.20	6.30	-65.60
CN1CCC([N@H+]2CCC(NC(=O)[C@H]3[C@@H](C(=O)[O-])C3(C)C)C2)CC1	REAL300004616670	1	52	0.0	-65.30	380.73	6.07	-59.23
C[NH+]1CCC(N2CCC(NC(=O)[C@H]3[C@@H](C(=O)[O-])C3(C)C)C2)CC1	REAL300004616670	1	52	0.0	-76.95	380.19	6.05	-70.90
C[NH+]1CCC(N2CCC(NC(=O)C3=C4CCCCC4=C(C(=O)[O-])S3)C2)CC1	REAL300004616671	0	56	0.0	-70.27	422.52	8.04	-62.23
CN1CCC([N@@H+]2CCC(NC(=O)C3=C4CCCCC4=C(C(=O)[O-])S3)C2)CC1	REAL300004616671	1	56	0.0	-69.61	422.73	8.12	-61.49
CN1CCC([N@H+]2CCC(NC(=O)C3=C4CCCCC4=C(C(=O)[O-])S3)C2)CC1	REAL300004616671	1	56	0.0	-69.67	422.55	8.13	-61.54
CN1CCC([N@@H+]2CCC(NC(=O)C34CCC(C(=O)[O-])(CC3)CC4)C2)CC1	REAL300004616672	0	59	0.0	-79.07	417.28	7.50	-71.57
CN1CCC([N@H+]2CCC(NC(=O)C34CCC(C(=O)[O-])(CC3)CC4)C2)CC1	REAL300004616672	1	59	0.0	-78.82	416.11	7.36	-71.46
C[NH+]1CCC(N2CCC(NC(=O)C34CCC(C(=O)[O-])(CC3)CC4)C2)CC1	REAL300004616672	1	59	0.0	-77.52	416.47	7.39	-70.13
COCCN(C(=O)C[N@@H+]1CCCC(C(=O)[O-])C1)C1=CC=CC=C1	REAL300004616729	0	47	0.0	-41.98	358.51	9.21	-32.77
COCCN(C(=O)C[N@H+]1CCCC(C(=O)[O-])C1)C1=CC=CC=C1	REAL300004616729	1	47	0.0	-42.71	358.65	9.65	-33.06
O=C([O-])C1CCC[N@@H+](CC(=O)N2CCC(CO)(C3=CC=CC=C3)CC2)C1	REAL300004616844	0	54	0.0	-49.04	388.02	8.10	-40.94
O=C([O-])C1CCC[N@H+](CC(=O)N2CCC(CO)(C3=CC=CC=C3)CC2)C1	REAL300004616844	1	54	0.0	-46.11	380.53	7.65	-38.46
CCC1=CC=C(N2CCN(C(=O)C[N@@H+]3CCCC(C(=O)[O-])C3)CC2)C=C1	REAL300004616977	0	55	0.0	-48.48	405.98	9.89	-38.59
CCC1=CC=C(N2CCN(C(=O)C[N@H+]3CCCC(C(=O)[O-])C3)CC2)C=C1	REAL300004616977	1	55	0.0	-45.23	398.48	9.43	-35.80
CN(CC(C)(O)C1=CC=CC=C1)C(=O)C[N@@H+]1CCCC(C(=O)[O-])C1	REAL300004617105	0	50	0.0	-46.28	367.63	7.49	-38.79
CN(CC(C)(O)C1=CC=CC=C1)C(=O)C[N@H+]1CCCC(C(=O)[O-])C1	REAL300004617105	1	50	0.0	-48.48	373.12	7.61	-40.87
CCC(O)CN(CC1=CC=CC=C1)C(=O)C[N@@H+]1CCCC(C(=O)[O-])C1	REAL300004617219	0	53	0.0	-48.32	404.27	8.77	-39.55
CCC(O)CN(CC1=CC=CC=C1)C(=O)C[N@H+]1CCCC(C(=O)[O-])C1	REAL300004617219	1	53	0.0	-49.58	398.87	8.80	-40.78
CN(CC1=C2C=CNC2=CC=C1)C(=O)C[N@@H+]1CCCC(C(=O)[O-])C1	REAL300004617333	0	47	0.0	-47.69	353.06	9.29	-38.40
CN(CC1=C2C=CNC2=CC=C1)C(=O)C[N@H+]1CCCC(C(=O)[O-])C1	REAL300004617333	1	47	0.0	-50.83	362.01	10.18	-40.65
C[NH+](C)CCCC1CCN(C(=O)C2=CC=C(C(=O)[O-])C=C2)CC1	REAL300004617378	0	49	0.0	-75.94	369.89	10.27	-65.67
C[NH+](C)CCCC1CCN(C(=O)C2=CC=CC(OCC(=O)[O-])=C2)CC1	REAL300004617379	0	53	0.0	-68.82	402.19	10.60	-58.22
C[NH+](C)CCCC1CCN(C(=O)C2=CC=CC(C(=O)[O-])=C2)CC1	REAL300004617380	0	49	0.0	-85.28	369.91	10.27	-75.01
C[NH+](C)CCCC1CCN(C(=O)C2=CC=C(C(=O)[O-])S2)CC1	REAL300004617381	0	46	0.0	-70.38	362.65	9.45	-60.93
C[NH+](C)CCCC1CCN(C(=O)C2=CC=CC(C(=O)[O-])=N2)CC1	REAL300004617382	0	48	0.0	-70.15	366.86	9.35	-60.80
CC(SC1=CC=CC=C1C(=O)N1CCC(CCC[NH+](C)C)CC1)C(=O)[O-]	REAL300004617383	0	56	0.0	-86.65	424.40	12.03	-74.62
CCOC1=CC(C(=O)N2CCC(CCC[NH+](C)C)CC2)=CC=C1OCC(=O)[O-]	REAL300004617384	0	60	0.0	-80.57	452.20	11.25	-69.32
C[NH+](C)CCCC1CCN(C(=O)CCC2=CC=C(C(=O)[O-])C=C2)CC1	REAL300004617385	0	55	0.0	-79.40	417.29	12.17	-67.23
C[NH+](C)CCCC1CCN(C(=O)C2=CC=NC(C(=O)[O-])=C2)CC1	REAL300004617386	0	48	0.0	-86.41	366.83	8.57	-77.84
C[NH+](C)CCCC1CCN(C(=O)C=CC2=CC=C(C(=O)[O-])C=C2)CC1	REAL300004617387	0	53	0.0	-79.52	404.65	11.84	-67.68
C[NH+](C)CCCC1CCN(C(=O)C2=CC(C(=O)[O-])=CC([N+](=O)[O-])=C2)CC1	REAL300004617388	0	51	0.0	-65.96	398.09	10.94	-55.02
C[NH+](C)CCCC1CCN(C(=O)C2=CC(C(=O)[O-])=CC([N+](=O)[O-])=C2)CC1	REAL300004617389	0	51	0.0	-65.96	398.09	10.94	-55.02
CC1=C(C(=O)[O-])C=NN1C1=CC=C(C(=O)N2CCC(CCC[NH+](C)C)CC2)C=C1	REAL300004617390	0	59	0.0	-79.28	445.36	11.86	-67.42
C[NH+](C)CCCC1CCN(C(=O)C2=CC(C(=O)[O-])=NN2C2=CC=CC=C2)CC1	REAL300004617391	0	56	0.0	-76.66	426.76	11.31	-65.35
C[NH+](C)CCCC1CCN(C(=O)C2=CC=C(C(=O)[O-])O2)CC1	REAL300004617392	0	46	0.0	-64.22	354.79	9.03	-55.19
C[NH+](C)CCCC1CCN(C(=O)CCC2=CC=CC=C2C(=O)[O-])CC1	REAL300004617393	0	55	0.0	-77.10	408.69	11.91	-65.19
CC1=CC(C(=O)N2CCC(CCC[NH+](C)C)CC2)=CC(C)=C1OCC(=O)[O-]	REAL300004617394	0	59	0.0	-76.53	443.16	12.04	-64.49
C[NH+](C)CCCC1CCN(C(=O)CC2=CC=CC(C(=O)[O-])=C2)CC1	REAL300004617395	0	52	0.0	-87.00	395.89	11.35	-75.65
C[NH+](C)CCCC1CCN(C(=O)C2CCCC(C(=O)[O-])C2)CC1	REAL300004617396	0	55	0.0	-82.79	395.53	10.72	-72.07
C[NH+](C)CCCC1CCN(C(=O)C2=CC=C(C(=O)[O-])N=C2)CC1	REAL300004617397	0	48	0.0	-73.86	367.36	8.46	-65.40
C[NH+](C)CCCC1CCN(C(=O)C2=CC=C(C(=O)[O-])C=N2)CC1	REAL300004617398	0	48	0.0	-66.25	365.71	9.40	-56.85
C[NH+](C)CCCC1CCN(C(=O)CC(C)(C)CC(=O)[O-])CC1	REAL300004617399	0	54	0.0	-75.71	380.37	10.12	-65.59
C[NH+](C)CCCC1CCN(C(=O)C2=CC=C(C(=O)[O-])C=C2F)CC1	REAL300004617400	0	49	0.0	-73.95	377.01	10.38	-63.57
C[NH+](C)CCCC1CCN(C(=O)C2=CN=C(C(=O)[O-])C=N2)CC1	REAL300004617401	0	47	0.0	-70.68	361.20	7.54	-63.14
C[NH+](C)CCCC1CCN(C(=O)[C@H]2CC[C@H](C(=O)[O-])CC2)CC1	REAL300004617402	0	55	0.0	-74.90	394.70	10.65	-64.25
C[NH+](C)CCCC1CCN(C(=O)C2CCC(C(=O)[O-])CC2)CC1	REAL300004617403	0	55	0.0	-75.78	396.05	10.70	-65.08
C[NH+](C)CCCC1CCN(C(=O)CC2=CC=C(C(=O)[O-])C=C2)CC1	REAL300004617404	0	52	0.0	-89.13	395.89	11.34	-77.79
C[NH+](C)CCCC1CCN(C(=O)CN2C=C(C(=O)[O-])N=N2)CC1	REAL300004617405	0	48	0.0	-91.59	373.03	7.30	-84.29
CC1=NC(C(=O)N2CCC(CCC[NH+](C)C)CC2)=CC=C1C(=O)[O-]	REAL300004617406	0	51	0.0	-69.10	382.81	9.84	-59.26
C[NH+](C)CCCC1CCN(C(=O)C2=CC(Br)=CC(C(=O)[O-])=C2)CC1	REAL300004617407	0	49	0.0	-78.21	391.41	10.88	-67.33
C[NH+](C)CCCC1CCN(C(=O)C2=CC=C(C(=O)[O-])C=C2)CC1	REAL300004617408	0	49	0.0	-75.94	369.89	10.27	-65.67
C[NH+](C)CCCC1CCN(C(=O)[C@H]2CC[C@@H](C(=O)[O-])C2)CC1	REAL300004617409	0	52	0.0	-86.19	374.92	10.04	-76.15
C[NH+](C)CCCC1CCN(C(=O)C2=CC=CC(CC(=O)[O-])=C2)CC1	REAL300004617410	0	52	0.0	-75.24	393.85	11.10	-64.14
C[NH+](C)CCCC1CCN(C(=O)C2=CC=CC=C2C2=CC=CC=C2C(=O)[O-])CC1	REAL300004617411	0	59	0.0	-77.99	435.67	13.29	-64.70
C[NH+](C)CCCC1CCN(C(=O)C2=C(CC(=O)[O-])OC=C2)CC1	REAL300004617412	0	49	0.0	-78.35	372.76	9.34	-69.01
CC1=COC(CC(=O)[O-])=C1C(=O)N1CCC(CCC[NH+](C)C)CC1	REAL300004617413	0	52	0.0	-71.62	396.88	10.01	-61.61
C[NH+](C)CCCC1CCN(C(=O)C2=CC(C(=O)[O-])=CC=N2)CC1	REAL300004617414	0	48	0.0	-77.06	366.35	9.38	-67.68
C[NH+](C)CCCC1CCN(C(=O)C23CC(C(=O)[O-])(C2)C3)CC1	REAL300004617415	0	50	0.0	-75.11	369.32	10.00	-65.11
C[NH+](C)CCCC1CCN(C(=O)CC2CCC(C(=O)[O-])CC2)CC1	REAL300004617416	0	58	0.0	-72.07	407.68	11.36	-60.71
C[NH+](C)CCCC1CCN(C(=O)C23CCC(C(=O)[O-])(CC2)C3)CC1	REAL300004617417	0	56	0.0	-83.67	397.57	10.73	-72.94
C[NH+](C)CCCC1CCN(C(=O)C23CCC(C(=O)[O-])(CC2)CC3)CC1	REAL300004617418	0	59	0.0	-76.83	405.26	10.94	-65.89
C[NH+](C)CCCC1CCN(C(=O)CC(C)(C)CC(=O)[O-])CC1	REAL300004617419	0	54	0.0	-75.71	380.37	10.12	-65.59
C[NH+](C)CCCC1CCN(C(=O)C2=CC=NC3=C(C(=O)[O-])C=NN32)CC1	REAL300004617420	0	51	0.0	-90.30	399.22	9.32	-80.98
C[NH+](C)CCCC1CCN(C(=O)C2=C(CC(=O)[O-])C3=CC=CC=C3N2)CC1	REAL300004617421	0	56	0.0	-85.21	427.47	10.97	-74.24
C[NH+](C)CCCC1CCN(C(=O)C2=NOC(C(=O)[O-])=C2)CC1	REAL300004617422	0	45	0.0	-66.24	348.85	8.44	-57.80
C[NH+](C)CCCC1CCN(C(=O)C2(C(=O)[O-])CCCC2)CC1	REAL300004617423	0	52	0.0	-63.78	364.06	9.65	-54.13
C[NH+](C)CCCC1CCN(C(=O)CC2CCCC3=CC=C(C(=O)[O-])C=C32)CC1	REAL300004617424	0	62	0.0	-76.11	450.01	13.56	-62.55
CC1=C(C(=O)N2CCC(CCC[NH+](C)C)CC2)C=C(C(=O)[O-])O1	REAL300004617425	0	49	0.0	-70.38	376.65	9.60	-60.78
CC1=C(C(=O)[O-])OC(C(=O)N2CCC(CCC[NH+](C)C)CC2)=C1	REAL300004617426	0	49	0.0	-63.83	372.30	9.51	-54.32
C[NH+](C)CCCC1CCN(C(=O)CN2C=C(C(=O)[O-])C=N2)CC1	REAL300004617427	0	49	0.0	-87.47	377.94	8.79	-78.68
C[NH+](C)CCCC1CCN(C(=O)C2=CC=C(C=CC(=O)[O-])O2)CC1	REAL300004617428	0	50	0.0	-65.46	387.92	10.26	-55.20
C[NH+](C)CCCC1CCN(C(=O)C2(C(=O)[O-])CC3(CCC3)C2)CC1	REAL300004617429	0	56	0.0	-65.88	396.66	10.95	-54.93
C[NH+](C)CCCC1CCN(C(=O)C2=CC=C(OCC(=O)[O-])C=C2)CC1	REAL300004617430	0	53	0.0	-74.64	402.14	10.60	-64.04
C[NH+](C)CCCC1CCN(C(=O)C2CC(C(=O)[O-])=NN2C2=CC=CC=C2)CC1	REAL300004617431	0	58	0.0	-84.77	438.39	11.17	-73.60
C[NH+](C)CCCC1CCN(C(=O)CCSCC(=O)[O-])CC1	REAL300004617432	0	49	0.0	-73.87	381.05	9.87	-64.00
C[NH+](C)CCCC1CCN(C(=O)C2=CC=C(C(=O)[O-])C=N2)CC1	REAL300004617433	0	48	0.0	-66.25	365.71	9.40	-56.85
CN1N=C(C(=O)[O-])C=C1C(=O)N1CCC(CCC[NH+](C)C)CC1	REAL300004617434	0	49	0.0	-72.81	371.94	8.03	-64.78
C[C@@H]1C[C@H](C(=O)N2CCC(CCC[NH+](C)C)CC2)O[C@H]1C(=O)[O-]	REAL300004617435	0	53	0.0	-84.38	389.84	10.02	-74.36
C[NH+](C)CCCC1CCN(C(=O)C(C)(C)CCC(=O)[O-])CC1	REAL300004617436	0	54	0.0	-85.21	379.99	9.60	-75.61
C[NH+](C)CCCC1CCN(C(=O)C2=CC=C(CC(=O)[O-])C=C2)CC1	REAL300004617437	0	52	0.0	-69.25	393.27	11.10	-58.15
C[NH+](C)CCCC1CCN(C(=O)C2=CC=C(C=CC(=O)[O-])C=C2)CC1	REAL300004617438	0	53	0.0	-75.93	403.23	11.60	-64.33
C[NH+](C)CCCC1CCN(C(=O)C=CC2=CC(C(=O)[O-])=CO2)CC1	REAL300004617439	0	50	0.0	-77.73	389.19	10.08	-67.65
C[NH+](C)CCCC1CCN(C(=O)C2=CC=CC=C2CCC(=O)[O-])CC1	REAL300004617440	0	55	0.0	-78.73	410.27	11.77	-66.96
C[NH+](C)CCCC1CCN(C(=O)COCC2=C(C(=O)[O-])N=CO2)CC1	REAL300004617441	0	52	0.0	-89.18	404.03	6.43	-82.75
C[NH+](C)CCCC1CCN(C(=O)C=CC2=CC=C(C(=O)[O-])O2)CC1	REAL300004617442	0	50	0.0	-70.97	390.74	10.45	-60.52
C[NH+](C)CCCC1CCN(C(=O)[C@H]2CC[C@@H](C(=O)[O-])C2)CC1	REAL300004617443	0	52	0.0	-86.19	374.92	10.04	-76.15
CC1=CC=C(C(=O)N2CCC(CCC[NH+](C)C)CC2)C=C1C(=O)[O-]	REAL300004617444	0	52	0.0	-84.37	387.50	10.87	-73.50
C[NH+](C)CCCC1CCN(C(=O)C2=CN=CC(C(=O)[O-])=C2)CC1	REAL300004617445	0	48	0.0	-64.46	366.15	8.55	-55.91
CC1=NC=C(C(=O)[O-])C=C1C(=O)N1CCC(CCC[NH+](C)C)CC1	REAL300004617446	0	51	0.0	-66.56	384.33	9.12	-57.44
C[NH+](C)CCCC1CCN(C(=O)CN2C=CC(C(=O)[O-])=N2)CC1	REAL300004617447	0	49	0.0	-101.32	377.30	8.80	-92.52
C[NH+](C)CCCC1CCN(C(=O)CCCN2C=CC(C(=O)[O-])=N2)CC1	REAL300004617448	0	55	0.0	-100.72	420.95	10.21	-90.51
C[NH+](C)CCCC1CCN(C(=O)[C@H]2CC[C@@H](CCC(=O)[O-])O2)CC1	REAL300004617449	0	56	0.0	-88.87	411.32	10.42	-78.45
C[NH+](C)CCCC1CCN(C(=O)CC[C@@H]2C[C@H](C(=O)[O-])CO2)CC1	REAL300004617450	0	56	0.0	-76.75	413.37	9.49	-67.26
CC1=C(C(=O)N2CCC(CCC[NH+](C)C)CC2)OC(C(=O)[O-])=C1	REAL300004617451	0	49	0.0	-64.65	372.53	9.72	-54.93
C[NH+](C)CCCC1CCN(C(=O)[C@@H]2C3C=CC(CC3)[C@@H]2C(=O)[O-])CC1	REAL300004617452	0	57	0.0	-85.07	393.93	11.89	-73.18
C[NH+](C)CCCC1CCN(C(=O)[C@H]2CCCC[C@H]2C(=O)[O-])CC1	REAL300004617453	0	55	0.0	-80.92	383.20	11.09	-69.83
C[NH+](C)CCCC1CCN(C(=O)C2(C(=O)[O-])CC2C2=CC=CC=C2)CC1	REAL300004617455	0	56	0.0	-72.01	414.60	12.18	-59.83
C[NH+](C)CCCC1CCN(C(=O)C2=C(CC(=O)[O-])C3=CC=CC=C3N2)CC1	REAL300004617456	0	56	0.0	-85.21	427.47	10.97	-74.24
C[NH+](C)CCCC1CCN(C(=O)CN2C=C(C(=O)[O-])C3=CC=CC=C32)CC1	REAL300004617457	0	56	0.0	-98.46	429.24	12.74	-85.72
C[NH+](C)CCCC1CCN(C(=O)C2CC3(CC3C(=O)[O-])C2)CC1	REAL300004617458	0	53	0.0	-85.31	392.61	10.96	-74.35
CC(C)[C@@]1(C(=O)[O-])C[C@@H]1C(=O)N1CCC(CCC[NH+](C)C)CC1	REAL300004617459	0	55	0.0	-94.41	400.13	11.76	-82.65
CC1=CC=C(C(=O)[O-])C=C1C(=O)N1CCC(CCC[NH+](C)C)CC1	REAL300004617460	0	52	0.0	-70.19	390.29	10.90	-59.29
C[NH+](C)CCCC1CCN(C(=O)C2CC(C)(C(=O)[O-])C2)CC1	REAL300004617461	0	52	0.0	-83.37	380.44	10.07	-73.30
C[NH+](C)CCCC1CCN(C(=O)C2=C(C(=O)[O-])SC=C2)CC1	REAL300004617462	0	46	0.0	-86.60	359.62	10.20	-76.40
C[NH+](C)CCCC1CCN(C(=O)C2=CC(C(=O)[O-])=NN2)CC1	REAL300004617463	0	46	0.0	-79.82	351.87	7.11	-72.71
CC1=C(C(=O)[O-])C=NC=C1C(=O)N1CCC(CCC[NH+](C)C)CC1	REAL300004617464	0	51	0.0	-72.82	379.20	8.99	-63.83
CC1=CC(C(=O)[O-])=CC=C1C(=O)N1CCC(CCC[NH+](C)C)CC1	REAL300004617465	0	52	0.0	-75.96	389.12	10.95	-65.01
C[NH+](C)CCCC1CCN(C(=O)C2=CC=C(C(=O)[O-])C=C2Cl)CC1	REAL300004617466	0	49	0.0	-72.41	385.81	10.81	-61.60
C[NH+](C)CCCC1CCN(C(=O)C2CC3(CC(C(=O)[O-])C3)C2)CC1	REAL300004617467	0	56	0.0	-79.34	411.59	11.48	-67.86
COC1=CC(C(=O)[O-])=NC(C(=O)N2CCC(CCC[NH+](C)C)CC2)=C1	REAL300004617468	0	52	0.0	-67.93	396.59	8.65	-59.28
CN1C(C(=O)[O-])=CC=C1C(=O)N1CCC(CCC[NH+](C)C)CC1	REAL300004617469	0	50	0.0	-76.44	370.32	9.55	-66.89
C[NH+](C)CCCC1CCN(C(=O)C2(C(=O)[O-])CC=CC2)CC1	REAL300004617470	0	50	0.0	-63.67	356.75	9.59	-54.08
C[NH+](C)CCCC1CCN(C(=O)C2=CC=C(CCC(=O)[O-])C=C2)CC1	REAL300004617471	0	55	0.0	-73.26	414.67	11.92	-61.34
CC1=NNC(C(=O)N2CCC(CCC[NH+](C)C)CC2)=C1C(=O)[O-]	REAL300004617472	0	49	0.0	-83.88	366.77	8.40	-75.48
CC1=C(C(=O)[O-])C(C(=O)N2CCC(CCC[NH+](C)C)CC2)=NN1	REAL300004617472	1	49	0.0	-86.04	366.19	8.84	-77.20
C[NH+](C)CCCC1CCN(C(=O)CC2(CC(=O)[O-])CC2)CC1	REAL300004617473	0	52	0.0	-69.14	381.25	10.36	-58.78
C[NH+](C)CCCC1CCN(C(=O)C2CC3(C2)C(C(=O)[O-])C3(F)F)CC1	REAL300004617474	0	53	0.0	-76.07	404.86	11.15	-64.92
C[NH+](C)CCCC1CCN(C(=O)C2=CSC(C(=O)[O-])=N2)CC1	REAL300004617475	0	45	0.0	-60.98	358.03	8.30	-52.68
CC1=C(C(=O)N2CCC(CCC[NH+](C)C)CC2)C=C(C(=O)[O-])S1	REAL300004617476	0	49	0.0	-68.78	382.52	10.16	-58.62
C[NH+](C)CCCC1CCN(C(=O)C2=CC3=C(SC(C(=O)[O-])=C3)S2)CC1	REAL300004617477	0	49	0.0	-76.99	399.28	10.90	-66.09
COC1=CC(C(=O)[O-])=C(Cl)C(C(=O)N2CCC(CCC[NH+](C)C)CC2)=C1	REAL300004617478	0	53	0.0	-77.29	411.71	9.95	-67.34
CC1=C(C(=O)[O-])C=CC(F)=C1C(=O)N1CCC(CCC[NH+](C)C)CC1	REAL300004617479	0	52	0.0	-67.79	395.60	10.93	-56.86
C[NH+](C)CCCC1CCN(C(=O)C2=CC3=C(C(=O)[O-])C=CC=C3S2)CC1	REAL300004617480	0	52	0.0	-87.91	403.73	11.56	-76.35
C[NH+](C)CCCC1CCN(C(=O)CCC2=CC=CN=C2C(=O)[O-])CC1	REAL300004617481	0	54	0.0	-84.54	404.82	10.12	-74.42
C[NH+](C)CCCC1CCN(C(=O)C23CC(C(=O)[O-])(C2)CO3)CC1	REAL300004617482	0	51	0.0	-72.38	379.25	8.45	-63.93
C[NH+](C)CCCC1CCN(C(=O)/C=C/C2=CC=C(C(=O)[O-])C=C2)CC1	REAL300004617483	0	53	0.0	-79.50	404.66	11.85	-67.65
C[NH+](C)CCCC1CCN(C(=O)C2(C(=O)[O-])CC3(CCC3)C2)CC1	REAL300004617484	0	56	0.0	-65.88	396.66	10.95	-54.93
CN1N=CC(C(=O)[O-])=C1C(=O)N1CCC(CCC[NH+](C)C)CC1	REAL300004617485	0	49	0.0	-82.95	377.82	7.96	-74.99
C[NH+](C)CCCC1CCN(C(=O)C2=CC3=C(N2)C(C(=O)[O-])=CS3)CC1	REAL300004617486	0	50	0.0	-71.31	393.23	9.84	-61.47
C[NH+](C)CCCC1CCN(C(=O)C2=CC3=C(C=C(C(=O)[O-])S3)N2)CC1	REAL300004617487	0	50	0.0	-74.83	393.48	9.98	-64.85
C[NH+](C)CCCC1CCN(C(=O)C2=CC3=C(N2)C(C(=O)[O-])=CO3)CC1	REAL300004617488	0	50	0.0	-67.49	384.59	8.99	-58.50
CC1=C(C(=O)[O-])C=CC=C1C(=O)N1CCC(CCC[NH+](C)C)CC1	REAL300004617489	0	52	0.0	-80.16	383.76	10.85	-69.31
C[NH+](C)CCCC1CCN(C(=O)C=CC2=CC=C(C(=O)[O-])N=C2)CC1	REAL300004617490	0	52	0.0	-80.53	400.44	10.08	-70.45
C=C1CCC1(C(=O)[O-])C(=O)N1CCC(CCC[NH+](C)C)CC1	REAL300004617491	0	50	0.0	-69.25	368.06	9.74	-59.51
C[NH+](C)CCCC1CCN(C(=O)C2=CC(C(=O)[O-])=CS2)CC1	REAL300004617492	0	46	0.0	-81.18	362.47	9.33	-71.85
C[NH+](C)CCCC1CCN(C(=O)[C@@H]2[C@H]3CC[C@H](O3)[C@@H]2C(=O)[O-])CC1	REAL300004617493	0	54	0.0	-84.27	390.47	8.93	-75.34
C[NH+](C)CCCC1CCN(C(=O)C2=CC=CC3=C(C(=O)[O-])C=CC=C23)CC1	REAL300004617494	0	55	0.0	-77.81	410.04	12.36	-65.45
CC(C)[C@]1(C(=O)N2CCC(CCC[NH+](C)C)CC2)C[C@H]1C(=O)[O-]	REAL300004617495	0	55	0.0	-73.91	393.95	10.25	-63.66
CC1=CC(C(=O)[O-])=CC=C1CC(=O)N1CCC(CCC[NH+](C)C)CC1	REAL300004617496	0	55	0.0	-90.50	412.59	11.82	-78.68
C[NH+](C)CCCC1CCN(C(=O)CC2=CC(C(=O)[O-])=CS2)CC1	REAL300004617497	0	49	0.0	-86.26	387.41	10.48	-75.78
C[NH+](C)CCCC1CCN(C(=O)CC2=CC=C(C(=O)[O-])C(F)=C2)CC1	REAL300004617498	0	52	0.0	-91.94	400.43	11.39	-80.55
C[NH+](C)CCCC1CCN(C(=O)[C@H]2[C@@H](C(=O)[O-])C2(C)C)CC1	REAL300004617499	0	52	0.0	-82.43	377.12	10.16	-72.27
C[NH+](C)CCCC1CCN(C(=O)C2=C3CCCCC3=C(C(=O)[O-])S2)CC1	REAL300004617500	0	56	0.0	-75.44	420.03	11.88	-63.56
C[NH+](C)CCCC1CCN(C(=O)C23CCC(C(=O)[O-])(CC2)CC3)CC1	REAL300004617501	0	59	0.0	-76.83	405.26	10.94	-65.89
CC1CN(C(=O)C2=CC=C(C(=O)[O-])C=C2)CC[N@@H+]1CC1=CC=CC=C1	REAL300004617502	1	47	0.0	-76.43	358.41	10.95	-65.48
CC1CN(C(=O)C2=CC=C(C(=O)[O-])C=C2)CC[N@H+]1CC1=CC=CC=C1	REAL300004617502	1	47	0.0	-75.50	360.54	11.00	-64.50
CC1CN(C(=O)C2=CC=CC(OCC(=O)[O-])=C2)CC[N@@H+]1CC1=CC=CC=C1	REAL300004617503	1	51	0.0	-82.20	389.79	11.22	-70.98
CC1CN(C(=O)C2=CC=CC(OCC(=O)[O-])=C2)CC[N@H+]1CC1=CC=CC=C1	REAL300004617503	1	51	0.0	-79.77	391.61	11.28	-68.49
CC1CN(C(=O)C2=CC=CC(C(=O)[O-])=C2)CC[N@@H+]1CC1=CC=CC=C1	REAL300004617504	1	47	0.0	-78.77	364.98	10.86	-67.91
CC1CN(C(=O)C2=CC=CC(C(=O)[O-])=C2)CC[N@H+]1CC1=CC=CC=C1	REAL300004617504	1	47	0.0	-81.57	363.93	10.82	-70.75
CC1CN(C(=O)C2=CC=CC(C(=O)[O-])=N2)CC[N@@H+]1CC1=CC=CC=C1	REAL300004617506	1	46	0.0	-55.49	359.97	9.89	-45.60
CC1CN(C(=O)C2=CC=CC(C(=O)[O-])=N2)CC[N@H+]1CC1=CC=CC=C1	REAL300004617506	1	46	0.0	-55.46	359.84	9.91	-45.55
CC(SC1=CC=CC=C1C(=O)N1CC[N@H+](CC2=CC=CC=C2)C(C)C1)C(=O)[O-]	REAL300004617507	1	54	0.0	-78.72	416.75	12.52	-66.20
CC(SC1=CC=CC=C1C(=O)N1CC[N@@H+](CC2=CC=CC=C2)C(C)C1)C(=O)[O-]	REAL300004617507	1	54	0.0	-78.33	416.21	12.73	-65.60
CC1CN(C(=O)CCC2=CC=C(C(=O)[O-])C=C2)CC[N@@H+]1CC1=CC=CC=C1	REAL300004617508	1	53	0.0	-80.96	406.45	12.84	-68.12
CC1CN(C(=O)CCC2=CC=C(C(=O)[O-])C=C2)CC[N@H+]1CC1=CC=CC=C1	REAL300004617508	1	53	0.0	-80.98	406.42	12.84	-68.14
CC1CN(C(=O)C2=CC=NC(C(=O)[O-])=C2)CC[N@@H+]1CC1=CC=CC=C1	REAL300004617509	1	46	0.0	-87.86	354.33	9.17	-78.69
CC1CN(C(=O)C2=CC=NC(C(=O)[O-])=C2)CC[N@H+]1CC1=CC=CC=C1	REAL300004617509	1	46	0.0	-65.36	359.58	9.05	-56.31
CC1CN(C(=O)C=CC2=CC=C(C(=O)[O-])C=C2)CC[N@@H+]1CC1=CC=CC=C1	REAL300004617510	1	51	0.0	-81.62	393.83	12.52	-69.10
CC1CN(C(=O)C=CC2=CC=C(C(=O)[O-])C=C2)CC[N@H+]1CC1=CC=CC=C1	REAL300004617510	1	51	0.0	-81.69	393.77	12.52	-69.17
CC1CN(C(=O)C2=CC(C(=O)[O-])=CC([N+](=O)[O-])=C2)CC[N@@H+]1CC1=CC=CC=C1	REAL300004617511	1	49	0.0	-74.91	388.58	11.67	-63.24
CC1CN(C(=O)C2=CC(C(=O)[O-])=CC([N+](=O)[O-])=C2)CC[N@H+]1CC1=CC=CC=C1	REAL300004617511	1	49	0.0	-64.43	387.80	11.64	-52.79
CC1CN(C(=O)C2=CC(C(=O)[O-])=CC([N+](=O)[O-])=C2)CC[N@@H+]1CC1=CC=CC=C1	REAL300004617512	1	49	0.0	-74.91	388.58	11.67	-63.24
CC1CN(C(=O)C2=CC(C(=O)[O-])=CC([N+](=O)[O-])=C2)CC[N@H+]1CC1=CC=CC=C1	REAL300004617512	1	49	0.0	-64.43	387.80	11.64	-52.79
CC1CN(C(=O)C2=CC=C(C(=O)[O-])O2)CC[N@@H+]1CC1=CC=CC=C1	REAL300004617513	1	44	0.0	-59.83	348.00	9.47	-50.36
CC1CN(C(=O)C2=CC=C(C(=O)[O-])O2)CC[N@H+]1CC1=CC=CC=C1	REAL300004617513	1	44	0.0	-59.82	347.93	9.49	-50.33
CC1CN(C(=O)CCC2=CC=CC=C2C(=O)[O-])CC[N@@H+]1CC1=CC=CC=C1	REAL300004617514	1	53	0.0	-64.70	402.15	12.42	-52.28
CC1CN(C(=O)CCC2=CC=CC=C2C(=O)[O-])CC[N@H+]1CC1=CC=CC=C1	REAL300004617514	1	53	0.0	-71.38	397.47	12.57	-58.81
CC1=CC(C(=O)N2CC[N@H+](CC3=CC=CC=C3)C(C)C2)=CC(C)=C1OCC(=O)[O-]	REAL300004617515	1	57	0.0	-79.24	433.46	12.77	-66.47
CC1=CC(C(=O)N2CC[N@@H+](CC3=CC=CC=C3)C(C)C2)=CC(C)=C1OCC(=O)[O-]	REAL300004617515	1	57	0.0	-76.14	440.03	12.67	-63.47
CC1CN(C(=O)CC2=CC=CC(C(=O)[O-])=C2)CC[N@@H+]1CC1=CC=CC=C1	REAL300004617516	1	50	0.0	-84.11	385.12	12.02	-72.09
CC1CN(C(=O)CC2=CC=CC(C(=O)[O-])=C2)CC[N@H+]1CC1=CC=CC=C1	REAL300004617516	1	50	0.0	-86.36	389.37	11.86	-74.50
CC1CN(C(=O)C2(C(=O)[O-])CC2)CC[N@@H+]1CC1=CC=CC=C1	REAL300004617517	1	44	0.0	-55.85	332.39	9.54	-46.31
CC1CN(C(=O)C2(C(=O)[O-])CC2)CC[N@H+]1CC1=CC=CC=C1	REAL300004617517	1	44	0.0	-58.19	331.83	9.50	-48.69
CC1CN(C(=O)C2(C(=O)[O-])CC2)CC[N@@H+]1CC1=CC=CC=C1	REAL300004617518	1	44	0.0	-55.85	332.39	9.54	-46.31
CC1CN(C(=O)C2(C(=O)[O-])CC2)CC[N@H+]1CC1=CC=CC=C1	REAL300004617518	1	44	0.0	-58.19	331.83	9.50	-48.69
CC1CN(C(=O)C2CCCC(C(=O)[O-])C2)CC[N@@H+]1CC1=CC=CC=C1	REAL300004617519	1	53	0.0	-84.03	384.95	11.37	-72.66
CC1CN(C(=O)C2CCCC(C(=O)[O-])C2)CC[N@H+]1CC1=CC=CC=C1	REAL300004617519	1	53	0.0	-88.42	376.23	11.16	-77.26
CC1CN(C(=O)C2=CC=C(C(=O)[O-])N=C2)CC[N@@H+]1CC1=CC=CC=C1	REAL300004617520	1	46	0.0	-76.27	356.22	9.13	-67.14
CC1CN(C(=O)C2=CC=C(C(=O)[O-])N=C2)CC[N@H+]1CC1=CC=CC=C1	REAL300004617520	1	46	0.0	-76.32	356.30	9.14	-67.18
CC1CN(C(=O)C2=CC=C(C(=O)[O-])C=N2)CC[N@@H+]1CC1=CC=CC=C1	REAL300004617521	1	46	0.0	-62.33	359.13	9.91	-52.42
CC1CN(C(=O)C2=CC=C(C(=O)[O-])C=N2)CC[N@H+]1CC1=CC=CC=C1	REAL300004617521	1	46	0.0	-62.28	359.03	9.90	-52.38
CC1CN(C(=O)CC(C)(C)CC(=O)[O-])CC[N@@H+]1CC1=CC=CC=C1	REAL300004617522	1	52	0.0	-75.30	369.56	10.78	-64.52
CC1CN(C(=O)CC(C)(C)CC(=O)[O-])CC[N@H+]1CC1=CC=CC=C1	REAL300004617522	1	52	0.0	-75.34	369.51	10.78	-64.56
CC1CN(C(=O)C2=CC=C(C(=O)[O-])C=C2F)CC[N@@H+]1CC1=CC=CC=C1	REAL300004617523	1	47	0.0	-72.86	370.05	10.89	-61.97
CC1CN(C(=O)C2=CC=C(C(=O)[O-])C=C2F)CC[N@H+]1CC1=CC=CC=C1	REAL300004617523	1	47	0.0	-75.12	366.10	11.04	-64.08
CC1CN(C(=O)C2=CN=C(C(=O)[O-])C=N2)CC[N@@H+]1CC1=CC=CC=C1	REAL300004617524	1	45	0.0	-65.64	354.63	8.06	-57.58
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CC1CN(C(=O)[C@H]2CC[C@H](C(=O)[O-])CC2)CC[N@@H+]1CC1=CC=CC=C1	REAL300004617525	1	53	0.0	-75.46	384.85	11.42	-64.04
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CC1CN(C(=O)C2CCC(C(=O)[O-])CC2)CC[N@@H+]1CC1=CC=CC=C1	REAL300004617526	1	53	0.0	-85.10	376.41	11.15	-73.95
CC1CN(C(=O)C2CCC(C(=O)[O-])CC2)CC[N@H+]1CC1=CC=CC=C1	REAL300004617526	1	53	0.0	-76.45	386.15	11.43	-65.02
CC1CN(C(=O)CC2=CC=C(C(=O)[O-])C=C2)CC[N@@H+]1CC1=CC=CC=C1	REAL300004617527	1	50	0.0	-89.25	385.08	12.03	-77.22
CC1CN(C(=O)CC2=CC=C(C(=O)[O-])C=C2)CC[N@H+]1CC1=CC=CC=C1	REAL300004617527	1	50	0.0	-89.25	385.02	12.03	-77.22
CC1CN(C(=O)CN2C=C(C(=O)[O-])N=N2)CC[N@@H+]1CC1=CC=CC=C1	REAL300004617528	1	46	0.0	-88.77	366.53	7.79	-80.98
CC1CN(C(=O)CN2C=C(C(=O)[O-])N=N2)CC[N@H+]1CC1=CC=CC=C1	REAL300004617528	1	46	0.0	-90.70	362.17	7.95	-82.75
CC1=NC(C(=O)N2CC[N@H+](CC3=CC=CC=C3)C(C)C2)=CC=C1C(=O)[O-]	REAL300004617529	1	49	0.0	-62.62	375.75	10.34	-52.28
CC1=NC(C(=O)N2CC[N@@H+](CC3=CC=CC=C3)C(C)C2)=CC=C1C(=O)[O-]	REAL300004617529	1	49	0.0	-62.46	375.10	10.37	-52.09
CC1CN(C(=O)C2=CC=C(C(=O)[O-])C=C2)CC[N@@H+]1CC1=CC=CC=C1	REAL300004617530	1	47	0.0	-76.43	358.41	10.95	-65.48
CC1CN(C(=O)C2=CC=C(C(=O)[O-])C=C2)CC[N@H+]1CC1=CC=CC=C1	REAL300004617530	1	47	0.0	-75.50	360.54	11.00	-64.50
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CC1CN(C(=O)[C@H]2CC[C@@H](C(=O)[O-])C2)CC[N@H+]1CC1=CC=CC=C1	REAL300004617531	1	50	0.0	-82.02	368.65	10.55	-71.47
CC1CN(C(=O)C2=CC=CC(CC(=O)[O-])=C2)CC[N@@H+]1CC1=CC=CC=C1	REAL300004617532	1	50	0.0	-75.16	381.00	11.71	-63.45
CC1CN(C(=O)C2=CC=CC(CC(=O)[O-])=C2)CC[N@H+]1CC1=CC=CC=C1	REAL300004617532	1	50	0.0	-71.83	382.71	11.77	-60.06
CC1CN(C(=O)C2=C(CC(=O)[O-])OC=C2)CC[N@@H+]1CC1=CC=CC=C1	REAL300004617533	1	47	0.0	-79.71	362.92	10.02	-69.69
CC1CN(C(=O)C2=C(CC(=O)[O-])OC=C2)CC[N@H+]1CC1=CC=CC=C1	REAL300004617533	1	47	0.0	-66.24	362.69	10.03	-56.21
CC1=COC(CC(=O)[O-])=C1C(=O)N1CC[N@H+](CC2=CC=CC=C2)C(C)C1	REAL300004617534	1	50	0.0	-58.51	385.62	10.68	-47.83
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CC1CN(C(=O)C2=CC(C(=O)[O-])=CC=N2)CC[N@@H+]1CC1=CC=CC=C1	REAL300004617535	1	46	0.0	-71.59	359.40	9.96	-61.63
CC1CN(C(=O)C2=CC(C(=O)[O-])=CC=N2)CC[N@H+]1CC1=CC=CC=C1	REAL300004617535	1	46	0.0	-71.74	359.27	9.95	-61.79
CC1CN(C(=O)C23CC(C(=O)[O-])(C2)C3)CC[N@@H+]1CC1=CC=CC=C1	REAL300004617536	1	48	0.0	-72.59	362.85	10.52	-62.07
CC1CN(C(=O)C23CC(C(=O)[O-])(C2)C3)CC[N@H+]1CC1=CC=CC=C1	REAL300004617536	1	48	0.0	-74.84	358.47	10.68	-64.16
CC1CN(C(=O)C2(C(=O)[O-])CCC2)CC[N@@H+]1CC1=CC=CC=C1	REAL300004617537	1	47	0.0	-54.58	341.96	9.84	-44.74
CC1CN(C(=O)C2(C(=O)[O-])CCC2)CC[N@H+]1CC1=CC=CC=C1	REAL300004617537	1	47	0.0	-52.89	345.57	9.74	-43.15
CC1CN(C(=O)C(C)(C)C(=O)[O-])CC[N@@H+]1CC1=CC=CC=C1	REAL300004617538	1	46	0.0	-79.49	331.69	10.02	-69.47
CC1CN(C(=O)C(C)(C)C(=O)[O-])CC[N@H+]1CC1=CC=CC=C1	REAL300004617538	1	46	0.0	-80.29	330.38	9.91	-70.38
CC1CN(C(=O)CC2CCC(C(=O)[O-])CC2)CC[N@@H+]1CC1=CC=CC=C1	REAL300004617539	1	56	0.0	-81.77	409.53	12.13	-69.64
CC1CN(C(=O)CC2CCC(C(=O)[O-])CC2)CC[N@H+]1CC1=CC=CC=C1	REAL300004617539	1	56	0.0	-83.18	405.15	12.29	-70.89
CC1CN(C(=O)C23CCC(C(=O)[O-])(CC2)C3)CC[N@@H+]1CC1=CC=CC=C1	REAL300004617540	1	54	0.0	-85.07	391.02	11.27	-73.80
CC1CN(C(=O)C23CCC(C(=O)[O-])(CC2)C3)CC[N@H+]1CC1=CC=CC=C1	REAL300004617540	1	54	0.0	-86.77	386.72	11.42	-75.35
CC1CN(C(=O)C23CCC(C(=O)[O-])(CC2)CC3)CC[N@@H+]1CC1=CC=CC=C1	REAL300004617541	1	57	0.0	-79.66	394.92	11.62	-68.04
CC1CN(C(=O)C23CCC(C(=O)[O-])(CC2)CC3)CC[N@H+]1CC1=CC=CC=C1	REAL300004617541	1	57	0.0	-77.65	399.23	11.47	-66.18
CC1CN(C(=O)CC(C)(C)CC(=O)[O-])CC[N@@H+]1CC1=CC=CC=C1	REAL300004617542	1	52	0.0	-75.30	369.56	10.78	-64.52
CC1CN(C(=O)CC(C)(C)CC(=O)[O-])CC[N@H+]1CC1=CC=CC=C1	REAL300004617542	1	52	0.0	-75.34	369.51	10.78	-64.56
CC1CN(C(=O)CCCC(=O)[O-])CC[N@@H+]1CC1=CC=CC=C1	REAL300004617543	1	46	0.0	-76.64	351.53	9.80	-66.84
CC1CN(C(=O)CCCC(=O)[O-])CC[N@H+]1CC1=CC=CC=C1	REAL300004617543	1	46	0.0	-78.32	347.16	9.96	-68.36
CC(CC(=O)[O-])CC(=O)N1CC[N@H+](CC2=CC=CC=C2)C(C)C1	REAL300004617544	1	49	0.0	-77.09	359.88	10.42	-66.67
CC(CC(=O)[O-])CC(=O)N1CC[N@@H+](CC2=CC=CC=C2)C(C)C1	REAL300004617544	1	49	0.0	-77.52	359.75	10.41	-67.11
CC1CN(C(=O)C2=CC=NC3=C(C(=O)[O-])C=NN32)CC[N@@H+]1CC1=CC=CC=C1	REAL300004617545	1	49	0.0	-94.30	392.61	9.86	-84.44
CC1CN(C(=O)C2=CC=NC3=C(C(=O)[O-])C=NN32)CC[N@H+]1CC1=CC=CC=C1	REAL300004617545	1	49	0.0	-89.27	388.49	10.01	-79.26
CC1CN(C(=O)C2=C(CC(=O)[O-])C3=CC=CC=C3N2)CC[N@@H+]1CC1=CC=CC=C1	REAL300004617546	1	54	0.0	-76.22	421.17	11.50	-64.72
CC1CN(C(=O)C2=C(CC(=O)[O-])C3=CC=CC=C3N2)CC[N@H+]1CC1=CC=CC=C1	REAL300004617546	1	54	0.0	-70.66	418.73	11.41	-59.25
CC1CN(C(=O)C2=NOC(C(=O)[O-])=C2)CC[N@@H+]1CC1=CC=CC=C1	REAL300004617547	1	43	0.0	-65.22	338.41	9.18	-56.04
CC1CN(C(=O)C2=NOC(C(=O)[O-])=C2)CC[N@H+]1CC1=CC=CC=C1	REAL300004617547	1	43	0.0	-61.96	342.37	8.99	-52.97
CC1CN(C(=O)C2(C(=O)[O-])CCCC2)CC[N@@H+]1CC1=CC=CC=C1	REAL300004617548	1	50	0.0	-47.75	358.18	10.17	-37.58
CC1CN(C(=O)C2(C(=O)[O-])CCCC2)CC[N@H+]1CC1=CC=CC=C1	REAL300004617548	1	50	0.0	-57.68	361.65	10.24	-47.44
CC1=C(C(=O)N2CC[N@H+](CC3=CC=CC=C3)C(C)C2)C=C(C(=O)[O-])O1	REAL300004617549	1	47	0.0	-67.46	369.64	10.11	-57.35
CC1=C(C(=O)N2CC[N@@H+](CC3=CC=CC=C3)C(C)C2)C=C(C(=O)[O-])O1	REAL300004617549	1	47	0.0	-67.57	368.08	10.11	-57.46
CC1=C(C(=O)[O-])OC(C(=O)N2CC[N@H+](CC3=CC=CC=C3)C(C)C2)=C1	REAL300004617550	1	47	0.0	-60.49	366.22	10.19	-50.30
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CC1CN(C(=O)CN2C=C(C(=O)[O-])C=N2)CC[N@@H+]1CC1=CC=CC=C1	REAL300004617551	1	47	0.0	-84.50	371.50	9.29	-75.21
CC1CN(C(=O)CN2C=C(C(=O)[O-])C=N2)CC[N@H+]1CC1=CC=CC=C1	REAL300004617551	1	47	0.0	-84.62	371.44	9.29	-75.33
CC1CN(C(=O)C2=CC=C(C=CC(=O)[O-])O2)CC[N@@H+]1CC1=CC=CC=C1	REAL300004617552	1	48	0.0	-65.50	381.45	10.82	-54.68
CC1CN(C(=O)C2=CC=C(C=CC(=O)[O-])O2)CC[N@H+]1CC1=CC=CC=C1	REAL300004617552	1	48	0.0	-65.50	381.42	10.81	-54.69
CC1CN(C(=O)C2(C(=O)[O-])CC3(CCC3)C2)CC[N@@H+]1CC1=CC=CC=C1	REAL300004617553	1	54	0.0	-58.04	392.29	11.40	-46.64
CC1CN(C(=O)C2(C(=O)[O-])CC3(CCC3)C2)CC[N@H+]1CC1=CC=CC=C1	REAL300004617553	1	54	0.0	-57.30	391.69	11.74	-45.56
CC1CN(C(=O)C2=CC=C(OCC(=O)[O-])C=C2)CC[N@@H+]1CC1=CC=CC=C1	REAL300004617554	1	51	0.0	-75.58	391.57	11.29	-64.29
CC1CN(C(=O)C2=CC=C(OCC(=O)[O-])C=C2)CC[N@H+]1CC1=CC=CC=C1	REAL300004617554	1	51	0.0	-76.48	389.43	11.21	-65.27
CC1CN(C(=O)CCSCC(=O)[O-])CC[N@@H+]1CC1=CC=CC=C1	REAL300004617555	1	47	0.0	-71.93	374.56	10.38	-61.55
CC1CN(C(=O)CCSCC(=O)[O-])CC[N@H+]1CC1=CC=CC=C1	REAL300004617555	1	47	0.0	-73.58	370.19	10.54	-63.04
CC1CN(C(=O)C2=CC=C(C(=O)[O-])C=N2)CC[N@@H+]1CC1=CC=CC=C1	REAL300004617556	1	46	0.0	-62.33	359.13	9.91	-52.42
CC1CN(C(=O)C2=CC=C(C(=O)[O-])C=N2)CC[N@H+]1CC1=CC=CC=C1	REAL300004617556	1	46	0.0	-62.28	359.03	9.90	-52.38
CC1CN(C(=O)COCC(=O)[O-])CC[N@@H+]1CC1=CC=CC=C1	REAL300004617557	1	44	0.0	-80.55	339.34	9.23	-71.32
CC1CN(C(=O)COCC(=O)[O-])CC[N@H+]1CC1=CC=CC=C1	REAL300004617557	1	44	0.0	-80.62	339.28	9.23	-71.39
CC1CN(C(=O)C2=CC(C(=O)[O-])=NN2C)CC[N@@H+]1CC1=CC=CC=C1	REAL300004617558	1	47	0.0	-70.09	363.91	8.55	-61.54
CC1CN(C(=O)C2=CC(C(=O)[O-])=NN2C)CC[N@H+]1CC1=CC=CC=C1	REAL300004617558	1	47	0.0	-71.08	363.37	8.53	-62.55
C[C@@H]1C[C@H](C(=O)N2CC[N@H+](CC3=CC=CC=C3)C(C)C2)O[C@H]1C(=O)[O-]	REAL300004617559	1	51	0.0	-81.63	383.57	10.54	-71.09
C[C@@H]1C[C@H](C(=O)N2CC[N@@H+](CC3=CC=CC=C3)C(C)C2)O[C@H]1C(=O)[O-]	REAL300004617559	1	51	0.0	-81.64	379.03	10.69	-70.95
CC1CN(C(=O)C(C)(C)CCC(=O)[O-])CC[N@@H+]1CC1=CC=CC=C1	REAL300004617560	1	52	0.0	-81.98	370.23	10.35	-71.63
CC1CN(C(=O)C(C)(C)CCC(=O)[O-])CC[N@H+]1CC1=CC=CC=C1	REAL300004617560	1	52	0.0	-82.09	369.49	10.31	-71.78
CC1CN(C(=O)C2=CC=C(CC(=O)[O-])C=C2)CC[N@@H+]1CC1=CC=CC=C1	REAL300004617561	1	50	0.0	-68.74	382.70	11.79	-56.95
CC1CN(C(=O)C2=CC=C(CC(=O)[O-])C=C2)CC[N@H+]1CC1=CC=CC=C1	REAL300004617561	1	50	0.0	-68.78	382.71	11.78	-57.00
CC1CN(C(=O)C2=CC=C(C=CC(=O)[O-])C=C2)CC[N@@H+]1CC1=CC=CC=C1	REAL300004617562	1	51	0.0	-79.95	392.66	12.30	-67.65
CC1CN(C(=O)C2=CC=C(C=CC(=O)[O-])C=C2)CC[N@H+]1CC1=CC=CC=C1	REAL300004617562	1	51	0.0	-79.94	392.64	12.29	-67.65
CC1CN(C(=O)C=CC2=CC(C(=O)[O-])=CO2)CC[N@@H+]1CC1=CC=CC=C1	REAL300004617563	1	48	0.0	-77.96	378.43	10.78	-67.18
CC1CN(C(=O)C=CC2=CC(C(=O)[O-])=CO2)CC[N@H+]1CC1=CC=CC=C1	REAL300004617563	1	48	0.0	-77.93	378.29	10.77	-67.16
CC1CN(C(=O)C2=CC=CC=C2CCC(=O)[O-])CC[N@@H+]1CC1=CC=CC=C1	REAL300004617564	1	53	0.0	-73.92	402.46	12.36	-61.56
CC1CN(C(=O)C2=CC=CC=C2CCC(=O)[O-])CC[N@H+]1CC1=CC=CC=C1	REAL300004617564	1	53	0.0	-73.29	397.45	12.39	-60.90
CC1CN(C(=O)COCC2=C(C(=O)[O-])N=CO2)CC[N@@H+]1CC1=CC=CC=C1	REAL300004617565	1	50	0.0	-86.59	393.24	7.13	-79.46
CC1CN(C(=O)COCC2=C(C(=O)[O-])N=CO2)CC[N@H+]1CC1=CC=CC=C1	REAL300004617565	1	50	0.0	-84.04	393.14	7.12	-76.92
CC1CN(C(=O)C=CC2=CC=C(C(=O)[O-])O2)CC[N@@H+]1CC1=CC=CC=C1	REAL300004617566	1	48	0.0	-69.53	379.91	11.12	-58.41
CC1CN(C(=O)C=CC2=CC=C(C(=O)[O-])O2)CC[N@H+]1CC1=CC=CC=C1	REAL300004617566	1	48	0.0	-69.52	379.86	11.12	-58.40
CC1CN(C(=O)[C@H]2CC[C@@H](C(=O)[O-])C2)CC[N@@H+]1CC1=CC=CC=C1	REAL300004617567	1	50	0.0	-82.87	364.97	10.74	-72.13
CC1CN(C(=O)[C@H]2CC[C@@H](C(=O)[O-])C2)CC[N@H+]1CC1=CC=CC=C1	REAL300004617567	1	50	0.0	-82.02	368.65	10.55	-71.47
CC1=CC=C(C(=O)N2CC[N@H+](CC3=CC=CC=C3)C(C)C2)C=C1C(=O)[O-]	REAL300004617568	1	50	0.0	-83.57	375.36	11.50	-72.07
CC1=CC=C(C(=O)N2CC[N@@H+](CC3=CC=CC=C3)C(C)C2)C=C1C(=O)[O-]	REAL300004617568	1	50	0.0	-81.59	378.77	11.30	-70.29
CC1CN(C(=O)C2=CN=CC(C(=O)[O-])=C2)CC[N@@H+]1CC1=CC=CC=C1	REAL300004617569	1	46	0.0	-77.58	353.52	9.06	-68.52
CC1CN(C(=O)C2=CN=CC(C(=O)[O-])=C2)CC[N@H+]1CC1=CC=CC=C1	REAL300004617569	1	46	0.0	-75.12	355.56	9.14	-65.98
CC1=NC=C(C(=O)[O-])C=C1C(=O)N1CC[N@H+](CC2=CC=CC=C2)C(C)C1	REAL300004617570	1	49	0.0	-66.25	375.46	9.81	-56.44
CC1=NC=C(C(=O)[O-])C=C1C(=O)N1CC[N@@H+](CC2=CC=CC=C2)C(C)C1	REAL300004617570	1	49	0.0	-64.15	377.72	9.65	-54.50
CC1CN(C(=O)CN2C=CC(C(=O)[O-])=N2)CC[N@@H+]1CC1=CC=CC=C1	REAL300004617571	1	47	0.0	-93.96	370.82	9.31	-84.65
CC1CN(C(=O)CN2C=CC(C(=O)[O-])=N2)CC[N@H+]1CC1=CC=CC=C1	REAL300004617571	1	47	0.0	-98.18	366.45	9.46	-88.72
CC1CN(C(=O)CCCN2C=CC(C(=O)[O-])=N2)CC[N@@H+]1CC1=CC=CC=C1	REAL300004617572	1	53	0.0	-95.97	410.16	10.90	-85.07
CC1CN(C(=O)CCCN2C=CC(C(=O)[O-])=N2)CC[N@H+]1CC1=CC=CC=C1	REAL300004617572	1	53	0.0	-97.67	410.03	10.89	-86.78
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CC1CN(C(=O)C=CC2=CC=C(C(=O)[O-])N=C2)CC[N@@H+]1CC1=CC=CC=C1	REAL300004617623	1	50	0.0	-81.99	389.68	10.75	-71.24
CC1CN(C(=O)C=CC2=CC=C(C(=O)[O-])N=C2)CC[N@H+]1CC1=CC=CC=C1	REAL300004617623	1	50	0.0	-81.95	389.54	10.75	-71.20
C=C1CCC1(C(=O)[O-])C(=O)N1CC[N@H+](CC2=CC=CC=C2)C(C)C1	REAL300004617624	1	48	0.0	-56.97	357.07	10.42	-46.55
C=C1CCC1(C(=O)[O-])C(=O)N1CC[N@@H+](CC2=CC=CC=C2)C(C)C1	REAL300004617624	1	48	0.0	-56.43	348.29	10.12	-46.31
CC1CN(C(=O)[C@@H]2[C@H]3CC[C@H](O3)[C@@H]2C(=O)[O-])CC[N@@H+]1CC1=CC=CC=C1	REAL300004617626	1	52	0.0	-61.84	371.45	10.13	-51.71
CC1CN(C(=O)[C@@H]2[C@H]3CC[C@H](O3)[C@@H]2C(=O)[O-])CC[N@H+]1CC1=CC=CC=C1	REAL300004617626	1	52	0.0	-69.95	379.95	9.58	-60.37
CC1CN(C(=O)C2=CC=CC3=C(C(=O)[O-])C=CC=C23)CC[N@@H+]1CC1=CC=CC=C1	REAL300004617627	1	53	0.0	-77.87	403.47	12.91	-64.96
CC1CN(C(=O)C2=CC=CC3=C(C(=O)[O-])C=CC=C23)CC[N@H+]1CC1=CC=CC=C1	REAL300004617627	1	53	0.0	-77.87	403.39	12.90	-64.97
CC(C)[C@]1(C(=O)N2CC[N@H+](CC3=CC=CC=C3)C(C)C2)C[C@H]1C(=O)[O-]	REAL300004617628	1	53	0.0	-76.84	377.89	11.16	-65.68
CC(C)[C@]1(C(=O)N2CC[N@@H+](CC3=CC=CC=C3)C(C)C2)C[C@H]1C(=O)[O-]	REAL300004617628	1	53	0.0	-52.80	388.39	10.81	-41.99
CC1=CC(C(=O)[O-])=CC=C1CC(=O)N1CC[N@H+](CC2=CC=CC=C2)C(C)C1	REAL300004617629	1	53	0.0	-91.18	402.25	12.55	-78.63
CC1=CC(C(=O)[O-])=CC=C1CC(=O)N1CC[N@@H+](CC2=CC=CC=C2)C(C)C1	REAL300004617629	1	53	0.0	-91.60	402.13	12.54	-79.06
CC1CN(C(=O)CC2=CC(C(=O)[O-])=CS2)CC[N@@H+]1CC1=CC=CC=C1	REAL300004617630	1	47	0.0	-86.43	376.65	11.17	-75.26
CC1CN(C(=O)CC2=CC(C(=O)[O-])=CS2)CC[N@H+]1CC1=CC=CC=C1	REAL300004617630	1	47	0.0	-82.43	380.91	11.01	-71.42
CC1CN(C(=O)CC2=CC=C(C(=O)[O-])C(F)=C2)CC[N@@H+]1CC1=CC=CC=C1	REAL300004617631	1	50	0.0	-92.58	389.69	12.06	-80.52
CC1CN(C(=O)CC2=CC=C(C(=O)[O-])C(F)=C2)CC[N@H+]1CC1=CC=CC=C1	REAL300004617631	1	50	0.0	-91.46	393.91	11.90	-79.56
CC1CN(C(=O)[C@H]2[C@@H](C(=O)[O-])C2(C)C)CC[N@@H+]1CC1=CC=CC=C1	REAL300004617632	1	50	0.0	-61.44	370.91	10.70	-50.74
CC1CN(C(=O)[C@H]2[C@@H](C(=O)[O-])C2(C)C)CC[N@H+]1CC1=CC=CC=C1	REAL300004617632	1	50	0.0	-70.77	366.18	10.84	-59.93
CC1CN(C(=O)C2=C3CCCCC3=C(C(=O)[O-])S2)CC[N@@H+]1CC1=CC=CC=C1	REAL300004617633	1	54	0.0	-71.66	407.65	12.53	-59.13
CC1CN(C(=O)C2=C3CCCCC3=C(C(=O)[O-])S2)CC[N@H+]1CC1=CC=CC=C1	REAL300004617633	1	54	0.0	-72.21	410.45	12.56	-59.65
CC1CN(C(=O)C23CCC(C(=O)[O-])(CC2)CC3)CC[N@@H+]1CC1=CC=CC=C1	REAL300004617634	1	57	0.0	-79.66	394.92	11.62	-68.04
CC1CN(C(=O)C23CCC(C(=O)[O-])(CC2)CC3)CC[N@H+]1CC1=CC=CC=C1	REAL300004617634	1	57	0.0	-77.65	399.23	11.47	-66.18
CC1=C(C)SC(N2CCN(C(=O)C[N@@H+]3CCCC(C(=O)[O-])C3)CC2)=N1	REAL300004617714	0	51	0.0	-51.01	392.16	7.89	-43.12
CC1=C(C)SC(N2CCN(C(=O)C[N@H+]3CCCC(C(=O)[O-])C3)CC2)=N1	REAL300004617714	1	51	0.0	-47.72	386.68	7.70	-40.02
O=C([O-])C1CCC[N@H+](CC(=O)N2CCCN3C4=CC=CC=C4CC3C2)C1	REAL300004617845	0	53	0.0	-50.16	385.55	9.63	-40.53
O=C([O-])C1CCC[N@@H+](CC(=O)N2CCCN3C4=CC=CC=C4CC3C2)C1	REAL300004617845	1	53	0.0	-49.58	379.73	9.95	-39.63
CCN(CCC[NH+](CC)CC)C(=O)C1=CC=C(C(=O)[O-])C=C1	REAL300004617898	0	48	0.0	-71.19	362.89	10.20	-60.99
CCN(CCC[NH+](CC)CC)C(=O)C1=CC=CC(OCC(=O)[O-])=C1	REAL300004617899	0	52	0.0	-71.37	391.79	10.24	-61.13
CCN(CCC[NH+](CC)CC)C(=O)C1=CC=CC(C(=O)[O-])=C1	REAL300004617900	0	48	0.0	-76.66	357.15	9.85	-66.81
CCN(CCC[NH+](CC)CC)C(=O)C1=CC=C(C(=O)[O-])S1	REAL300004617901	0	45	0.0	-70.88	354.15	9.14	-61.74
CCN(CCC[NH+](CC)CC)C(=O)C1=CC=CC(C(=O)[O-])=N1	REAL300004617902	0	47	0.0	-62.31	357.67	9.54	-52.77
CCN(CCC[NH+](CC)CC)C(=O)C1=CC=CC=C1SC(C)C(=O)[O-]	REAL300004617903	0	55	0.0	-76.32	426.85	12.22	-64.10
CCOC1=CC(C(=O)N(CC)CCC[NH+](CC)CC)=CC=C1OCC(=O)[O-]	REAL300004617904	0	59	0.0	-75.95	442.89	10.94	-65.01
CCN(CCC[NH+](CC)CC)C(=O)CCC1=CC=C(C(=O)[O-])C=C1	REAL300004617905	0	54	0.0	-75.30	409.87	11.86	-63.44
CCN(CCC[NH+](CC)CC)C(=O)C1=CC=NC(C(=O)[O-])=C1	REAL300004617906	0	47	0.0	-71.66	360.93	8.49	-63.17
CCN(CCC[NH+](CC)CC)C(=O)C=CC1=CC=C(C(=O)[O-])C=C1	REAL300004617907	0	52	0.0	-74.80	403.80	11.90	-62.90
CCN(CCC[NH+](CC)CC)C(=O)CNS(=O)(=O)C1=CC=C(C(=O)[O-])C=C1	REAL300004617908	0	56	0.0	-72.07	442.53	6.72	-65.35
CCN(CCC[NH+](CC)CC)C(=O)C1=CC(C(=O)[O-])=CC([N+](=O)[O-])=C1	REAL300004617909	0	50	0.0	-64.10	388.98	10.64	-53.46
CCN(CCC[NH+](CC)CC)C(=O)C1=CC(C(=O)[O-])=CC([N+](=O)[O-])=C1	REAL300004617910	0	50	0.0	-64.10	388.98	10.64	-53.46
CCN(CCC[NH+](CC)CC)C(=O)C1=CC=C(N2N=CC(C(=O)[O-])=C2C)C=C1	REAL300004617911	0	58	0.0	-74.88	435.78	11.54	-63.34
CCN(CCC[NH+](CC)CC)C(=O)C1=CC(C(=O)[O-])=NN1C1=CC=CC=C1	REAL300004617912	0	55	0.0	-78.98	417.63	11.23	-67.75
CCN(CCC[NH+](CC)CC)C(=O)CCC1=CC=CC=C1C(=O)[O-]	REAL300004617913	0	54	0.0	-72.06	401.05	11.59	-60.47
CCN(CCC[NH+](CC)CC)C(=O)C1=CC(C)=C(OCC(=O)[O-])C(C)=C1	REAL300004617914	0	58	0.0	-72.32	436.31	11.99	-60.33
CCN(CCC[NH+](CC)CC)C(=O)CC1=CC=CC(C(=O)[O-])=C1	REAL300004617915	0	51	0.0	-74.54	388.43	11.04	-63.50
CCN(CCC[NH+](CC)CC)C(=O)C1CCCC(C(=O)[O-])C1	REAL300004617916	0	54	0.0	-75.60	381.09	10.44	-65.16
CCN(CCC[NH+](CC)CC)C(=O)C1=CC=C(C(=O)[O-])N=C1	REAL300004617917	0	47	0.0	-73.44	360.56	8.45	-64.99
CCN(CCC[NH+](CC)CC)C(=O)C1=CC=C(C(=O)[O-])C=N1	REAL300004617918	0	47	0.0	-64.36	361.03	9.83	-54.53
CCN(CCC[NH+](CC)CC)C(=O)CC(C)(C)CC(=O)[O-]	REAL300004617919	0	53	0.0	-68.16	372.95	9.81	-58.35
CCN(CCC[NH+](CC)CC)C(=O)C1=CC=C(C(=O)[O-])C=C1F	REAL300004617920	0	48	0.0	-68.83	363.50	9.97	-58.86
CCN(CCC[NH+](CC)CC)C(=O)C1=CN=C(C(=O)[O-])C=N1	REAL300004617921	0	46	0.0	-67.65	352.34	7.78	-59.87
CCN(CCC[NH+](CC)CC)C(=O)[C@H]1CC[C@H](C(=O)[O-])CC1	REAL300004617922	0	54	0.0	-69.33	393.42	10.70	-58.63
CCN(CCC[NH+](CC)CC)C(=O)C1CCC(C(=O)[O-])CC1	REAL300004617923	0	54	0.0	-66.79	385.29	10.55	-56.24
CCN(CCC[NH+](CC)CC)C(=O)CC1=CC=C(C(=O)[O-])C=C1	REAL300004617924	0	51	0.0	-79.03	392.93	11.34	-67.69
CCN(CCC[NH+](CC)CC)C(=O)CN1C=C(C(=O)[O-])N=N1	REAL300004617925	0	47	0.0	-79.44	365.62	6.99	-72.45
CCN(CCC[NH+](CC)CC)C(=O)C1=CC=C(C(=O)[O-])C(C)=N1	REAL300004617926	0	50	0.0	-64.84	376.39	10.39	-54.45
CCN(CCC[NH+](CC)CC)C(=O)C1=CC(Br)=CC(C(=O)[O-])=C1	REAL300004617927	0	48	0.0	-64.75	382.11	10.57	-54.18
CCN(CCC[NH+](CC)CC)C(=O)C1=CC=C(C(=O)[O-])C=C1	REAL300004617928	0	48	0.0	-71.19	362.89	10.20	-60.99
CCN(CCC[NH+](CC)CC)C(=O)C1=CC=CC(CC(=O)[O-])=C1	REAL300004617929	0	51	0.0	-69.38	379.33	10.63	-58.75
CCN(CCC[NH+](CC)CC)C(=O)C1=CC=CC=C1C1=CC=CC=C1C(=O)[O-]	REAL300004617930	0	58	0.0	-75.02	439.74	14.18	-60.84
CCN(CCC[NH+](CC)CC)C(=O)C1=C(CC(=O)[O-])OC=C1	REAL300004617931	0	48	0.0	-70.65	370.11	9.36	-61.29
CCN(CCC[NH+](CC)CC)C(=O)C1=C(CC(=O)[O-])OC=C1C	REAL300004617932	0	51	0.0	-67.16	388.97	9.73	-57.43
CCN(CCC[NH+](CC)CC)C(=O)C1=CC(C(=O)[O-])=CC=N1	REAL300004617933	0	47	0.0	-69.48	357.11	9.59	-59.89
CCN(CCC[NH+](CC)CC)C(=O)CC1CCC(C(=O)[O-])CC1	REAL300004617934	0	57	0.0	-71.45	405.93	11.39	-60.06
CCN(CCC[NH+](CC)CC)C(=O)C12CCC(C(=O)[O-])(CC1)C2	REAL300004617935	0	55	0.0	-77.04	385.91	10.34	-66.70
CCN(CCC[NH+](CC)CC)C(=O)C12CCC(C(=O)[O-])(CC1)CC2	REAL300004617936	0	58	0.0	-73.49	399.90	10.92	-62.57
CCN(CCC[NH+](CC)CC)C(=O)CC(C)(C)CC(=O)[O-]	REAL300004617937	0	53	0.0	-68.16	372.95	9.81	-58.35
CCN(CCC[NH+](CC)CC)C(=O)C1=CC=NC2=C(C(=O)[O-])C=NN21	REAL300004617938	0	50	0.0	-80.51	386.27	9.42	-71.09
CCN(CCC[NH+](CC)CC)C(=O)C1=C(CC(=O)[O-])C2=CC=CC=C2N1	REAL300004617939	0	55	0.0	-56.65	417.44	10.74	-45.91
CCN(CCC[NH+](CC)CC)C(=O)CC1CCCC2=CC=C(C(=O)[O-])C=C21	REAL300004617940	0	61	0.0	-68.97	442.64	13.25	-55.72
CCN(CCC[NH+](CC)CC)C(=O)C1=C(C)OC(C(=O)[O-])=C1	REAL300004617941	0	48	0.0	-58.69	373.98	9.62	-49.07
CCN(CCC[NH+](CC)CC)C(=O)C1=CC(C)=C(C(=O)[O-])O1	REAL300004617942	0	48	0.0	-64.84	365.86	9.61	-55.23
CCN(CCC[NH+](CC)CC)C(=O)CN1C=C(C(=O)[O-])C=N1	REAL300004617943	0	48	0.0	-76.95	375.00	8.74	-68.21
CCN(CCC[NH+](CC)CC)C(=O)C1=CC=C(C=CC(=O)[O-])O1	REAL300004617944	0	49	0.0	-66.80	379.86	10.06	-56.74
CCN(CCC[NH+](CC)CC)C(=O)C1(C(=O)[O-])CC2(CCC2)C1	REAL300004617945	0	55	0.0	-62.47	391.51	10.76	-51.71
CCN(CCC[NH+](CC)CC)C(=O)C1=CC=C(OCC(=O)[O-])C=C1	REAL300004617946	0	52	0.0	-70.52	393.89	10.49	-60.03
CCN(CCC[NH+](CC)CC)C(=O)C1CC(C(=O)[O-])=NN1C1=CC=CC=C1	REAL300004617947	0	57	0.0	-84.13	431.79	11.03	-73.10
CCN(CCC[NH+](CC)CC)C(=O)CCSCC(=O)[O-]	REAL300004617948	0	48	0.0	-67.75	369.74	9.45	-58.30
CCN(CCC[NH+](CC)CC)C(=O)C1=CC=C(C(=O)[O-])C=N1	REAL300004617949	0	47	0.0	-64.36	361.03	9.83	-54.53
CCN(CCC[NH+](CC)CC)C(=O)C1=CC(C(=O)[O-])=NN1C	REAL300004617950	0	48	0.0	-73.52	362.22	7.90	-65.62
CCN(CCC[NH+](CC)CC)C(=O)[C@H]1C[C@@H](C)[C@H](C(=O)[O-])O1	REAL300004617951	0	52	0.0	-78.75	383.24	9.78	-68.97
CCN(CCC[NH+](CC)CC)C(=O)C(C)(C)CCC(=O)[O-]	REAL300004617952	0	53	0.0	-73.22	368.62	9.30	-63.92
CCN(CCC[NH+](CC)CC)C(=O)C1=CC=C(CC(=O)[O-])C=C1	REAL300004617953	0	51	0.0	-66.13	385.09	10.98	-55.15
CCN(CCC[NH+](CC)CC)C(=O)C1=CC=C(C=CC(=O)[O-])C=C1	REAL300004617954	0	52	0.0	-73.58	390.78	11.23	-62.35
CCN(CCC[NH+](CC)CC)C(=O)C=CC1=CC(C(=O)[O-])=CO1	REAL300004617955	0	49	0.0	-71.29	383.84	9.86	-61.43
CCN(CCC[NH+](CC)CC)C(=O)C1=CC=CC=C1CCC(=O)[O-]	REAL300004617956	0	54	0.0	-74.28	399.73	11.39	-62.89
CCN(CCC[NH+](CC)CC)C(=O)COCC1=C(C(=O)[O-])N=CO1	REAL300004617957	0	51	0.0	-81.84	401.03	6.43	-75.41
CCN(CCC[NH+](CC)CC)C(=O)C=CC1=CC=C(C(=O)[O-])O1	REAL300004617958	0	49	0.0	-69.54	389.88	10.53	-59.01
CCN(CCC[NH+](CC)CC)C(=O)C1=CC=C(C)C(C(=O)[O-])=C1	REAL300004617959	0	51	0.0	-73.68	376.33	10.48	-63.20
CCN(CCC[NH+](CC)CC)C(=O)C1=CN=CC(C(=O)[O-])=C1	REAL300004617960	0	47	0.0	-70.59	354.76	8.17	-62.42
CCN(CCC[NH+](CC)CC)C(=O)C1=CC(C(=O)[O-])=CN=C1C	REAL300004617961	0	50	0.0	-62.84	383.76	9.19	-53.65
CCN(CCC[NH+](CC)CC)C(=O)CN1C=CC(C(=O)[O-])=N1	REAL300004617962	0	48	0.0	-89.36	369.83	8.49	-80.87
CCN(CCC[NH+](CC)CC)C(=O)CCCN1C=CC(C(=O)[O-])=N1	REAL300004617963	0	54	0.0	-84.86	413.49	9.91	-74.95
CCN(CCC[NH+](CC)CC)C(=O)[C@H]1CC[C@@H](CCC(=O)[O-])O1	REAL300004617964	0	55	0.0	-77.53	409.94	10.51	-67.02
CCN(CCC[NH+](CC)CC)C(=O)CC[C@@H]1C[C@H](C(=O)[O-])CO1	REAL300004617965	0	55	0.0	-72.06	406.59	9.17	-62.89
CCN(CCC[NH+](CC)CC)C(=O)C1=C(C)C=C(C(=O)[O-])O1	REAL300004617966	0	48	0.0	-64.76	369.11	9.79	-54.97
CCN(CCC[NH+](CC)CC)C(=O)[C@@H]1C2C=CC(CC2)[C@@H]1C(=O)[O-]	REAL300004617967	0	56	0.0	-47.73	397.59	11.77	-35.96
CCN(CCC[NH+](CC)CC)C(=O)[C@H]1CCCC[C@H]1C(=O)[O-]	REAL300004617968	0	54	0.0	-51.95	381.92	10.76	-41.19
CCN(CCC[NH+](CC)CC)C(=O)C1(C(=O)[O-])CC1C1=CC=CC=C1	REAL300004617970	0	55	0.0	-64.25	403.64	11.85	-52.40
CCN(CCC[NH+](CC)CC)C(=O)C1=C(CC(=O)[O-])C2=CC=CC=C2N1	REAL300004617971	0	55	0.0	-56.65	417.44	10.74	-45.91
CCN(CCC[NH+](CC)CC)C(=O)CN1C=C(C(=O)[O-])C2=CC=CC=C21	REAL300004617972	0	55	0.0	-84.28	421.82	12.46	-71.82
CCN(CCC[NH+](CC)CC)C(=O)C1CC2(CC2C(=O)[O-])C1	REAL300004617973	0	52	0.0	-75.51	389.57	10.93	-64.58
CCN(CCC[NH+](CC)CC)C(=O)[C@H]1C[C@]1(C(=O)[O-])C(C)C	REAL300004617974	0	54	0.0	-76.41	400.53	11.60	-64.81
CCN(CCC[NH+](CC)CC)C(=O)C1=CC(C(=O)[O-])=CC=C1C	REAL300004617975	0	51	0.0	-65.25	387.17	10.86	-54.39
CCN(CCC[NH+](CC)CC)C(=O)C1=C(C(=O)[O-])SC=C1	REAL300004617976	0	45	0.0	-77.74	356.70	10.31	-67.43
CCN(CCC[NH+](CC)CC)C(=O)C1=CN=CC(C(=O)[O-])=C1C	REAL300004617977	0	50	0.0	-70.86	373.87	8.79	-62.07
CCN(CCC[NH+](CC)CC)C(=O)C1=CC=C(C(=O)[O-])C=C1C	REAL300004617978	0	51	0.0	-72.93	383.36	10.73	-62.20
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CC[NH+](CC)CC1CCN(C(=O)C2CCCC(C(=O)[O-])C2)C1	REAL300004618272	0	52	0.0	-85.49	365.93	9.61	-75.88
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CC[NH+](CC)CC1CCN(C(=O)C2=CC=C(C(=O)[O-])C=C2F)C1	REAL300004618275	0	46	0.0	-73.78	351.93	9.31	-64.47
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CC[NH+](CC)CC1CCN(C(=O)C2=CC(Br)=CC(C(=O)[O-])=C2)C1	REAL300004618282	0	46	0.0	-64.64	366.84	9.86	-54.78
CC[NH+](CC)CC1CCN(C(=O)C2=CC=C(C(=O)[O-])C=C2)C1	REAL300004618283	0	46	0.0	-76.45	345.39	9.27	-67.18
CC[NH+](CC)CC1CCN(C(=O)C2=CC=CC(CC(=O)[O-])=C2)C1	REAL300004618284	0	49	0.0	-80.22	367.55	10.06	-70.16
CC[NH+](CC)CC1CCN(C(=O)C2=CC=CC=C2C2=CC=CC=C2C(=O)[O-])C1	REAL300004618285	0	56	0.0	-65.77	414.72	12.61	-53.16
CC[NH+](CC)CC1CCN(C(=O)C2=C(CC(=O)[O-])OC=C2)C1	REAL300004618286	0	46	0.0	-77.33	343.71	8.09	-69.24
CC[NH+](CC)CC1CCN(C(=O)C2=C(CC(=O)[O-])OC=C2C)C1	REAL300004618287	0	49	0.0	-65.39	365.36	8.67	-56.72
CC[NH+](CC)CC1CCN(C(=O)C2=CC(C(=O)[O-])=CC=N2)C1	REAL300004618288	0	45	0.0	-74.57	341.67	8.20	-66.37
CC[NH+](CC)CC1CCN(C(=O)CC2CCC(C(=O)[O-])CC2)C1	REAL300004618289	0	55	0.0	-82.95	392.53	10.52	-72.43
CC[NH+](CC)CC1CCN(C(=O)C23CCC(C(=O)[O-])(CC2)C3)C1	REAL300004618290	0	53	0.0	-85.29	373.01	9.65	-75.64
CC[NH+](CC)CC1CCN(C(=O)C23CCC(C(=O)[O-])(CC2)CC3)C1	REAL300004618291	0	56	0.0	-79.17	380.46	9.85	-69.32
CC[NH+](CC)CC1CCN(C(=O)C2=CC=NC3=C(C(=O)[O-])C=NN32)C1	REAL300004618292	0	48	0.0	-91.55	379.80	8.52	-83.03
CC[NH+](CC)CC1CCN(C(=O)C2=C(CC(=O)[O-])C3=CC=CC=C3N2)C1	REAL300004618293	0	53	0.0	-89.65	389.61	10.10	-79.55
CC[NH+](CC)CC1CCN(C(=O)CC2CCCC3=CC=C(C(=O)[O-])C=C32)C1	REAL300004618294	0	59	0.0	-76.11	418.56	12.18	-63.93
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CC[NH+](CC)CC1CCN(C(=O)CN2C=C(C(=O)[O-])C=N2)C1	REAL300004618297	0	46	0.0	-85.99	354.41	7.75	-78.24
CC[NH+](CC)CC1CCN(C(=O)C2=CC=C(C=CC(=O)[O-])O2)C1	REAL300004618298	0	47	0.0	-69.36	368.45	9.37	-59.99
CC[NH+](CC)CC1CCN(C(=O)C2(C(=O)[O-])CC3(CCC3)C2)C1	REAL300004618299	0	53	0.0	-68.82	376.47	9.90	-58.92
CC[NH+](CC)CC1CCN(C(=O)C2=CC=C(OCC(=O)[O-])C=C2)C1	REAL300004618300	0	50	0.0	-75.83	376.55	9.56	-66.27
CC[NH+](CC)CC1CCN(C(=O)C2CC(C(=O)[O-])=NN2C2=CC=CC=C2)C1	REAL300004618301	0	55	0.0	-86.04	415.43	10.08	-75.96
CC[NH+](CC)CC1CCN(C(=O)CCSCC(=O)[O-])C1	REAL300004618302	0	46	0.0	-74.34	361.68	9.04	-65.30
CC[NH+](CC)CC1CCN(C(=O)C2=CC=C(C(=O)[O-])C=N2)C1	REAL300004618303	0	45	0.0	-68.07	345.64	8.46	-59.61
CC[NH+](CC)CC1CCN(C(=O)C2=CC(C(=O)[O-])=NN2C)C1	REAL300004618304	0	46	0.0	-75.84	343.62	6.84	-69.00
CC[NH+](CC)CC1CCN(C(=O)[C@H]2C[C@@H](C)[C@H](C(=O)[O-])O2)C1	REAL300004618305	0	50	0.0	-83.99	369.65	9.17	-74.82
CC[NH+](CC)CC1CCN(C(=O)C2=CC=C(CC(=O)[O-])C=C2)C1	REAL300004618306	0	49	0.0	-73.41	367.69	9.94	-63.47
CC[NH+](CC)CC1CCN(C(=O)C2=CC=C(C=CC(=O)[O-])C=C2)C1	REAL300004618307	0	50	0.0	-77.13	377.47	10.55	-66.58
CC[NH+](CC)CC1CCN(C(=O)C=CC2=CC(C(=O)[O-])=CO2)C1	REAL300004618308	0	47	0.0	-75.20	370.12	9.21	-65.99
CC[NH+](CC)CC1CCN(C(=O)C2=CC=CC=C2CCC(=O)[O-])C1	REAL300004618309	0	52	0.0	-76.47	388.90	10.87	-65.60
CC[NH+](CC)CC1CCN(C(=O)COCC2=C(C(=O)[O-])N=CO2)C1	REAL300004618310	0	49	0.0	-84.18	384.53	5.60	-78.58
CC[NH+](CC)CC1CCN(C(=O)C=CC2=CC=C(C(=O)[O-])O2)C1	REAL300004618311	0	47	0.0	-72.89	363.15	9.06	-63.83
CC[NH+](CC)CC1CCN(C(=O)C2=CC=C(C)C(C(=O)[O-])=C2)C1	REAL300004618312	0	49	0.0	-85.17	361.22	9.83	-75.34
CC[NH+](CC)CC1CCN(C(=O)C2=CN=CC(C(=O)[O-])=C2)C1	REAL300004618313	0	45	0.0	-65.26	337.11	7.28	-57.98
CC[NH+](CC)CC1CCN(C(=O)C2=CC(C(=O)[O-])=CN=C2C)C1	REAL300004618314	0	48	0.0	-67.95	355.91	7.73	-60.22
CC[NH+](CC)CC1CCN(C(=O)CN2C=CC(C(=O)[O-])=N2)C1	REAL300004618315	0	46	0.0	-96.86	353.83	7.77	-89.09
CC[NH+](CC)CC1CCN(C(=O)CCCN2C=CC(C(=O)[O-])=N2)C1	REAL300004618316	0	52	0.0	-96.47	401.53	9.39	-87.08
CC[NH+](CC)CC1CCN(C(=O)[C@H]2CC[C@@H](CCC(=O)[O-])O2)C1	REAL300004618317	0	53	0.0	-85.94	391.81	9.62	-76.32
CC[NH+](CC)CC1CCN(C(=O)CC[C@@H]2C[C@H](C(=O)[O-])CO2)C1	REAL300004618318	0	53	0.0	-76.57	394.19	8.65	-67.92
CC[NH+](CC)CC1CCN(C(=O)C2=C(C)C=C(C(=O)[O-])O2)C1	REAL300004618319	0	46	0.0	-68.00	348.96	8.57	-59.43
CC[NH+](CC)CC1CCN(C(=O)[C@@H]2C3C=CC(CC3)[C@@H]2C(=O)[O-])C1	REAL300004618320	0	54	0.0	-71.30	381.37	10.95	-60.35
CC[NH+](CC)CC1CCN(C(=O)[C@H]2CCCC[C@H]2C(=O)[O-])C1	REAL300004618321	0	52	0.0	-65.69	364.39	9.86	-55.83
CC[NH+](CC)CC1CCN(C(=O)C2(C(=O)[O-])CC2C2=CC=CC=C2)C1	REAL300004618323	0	53	0.0	-75.31	393.75	11.08	-64.23
CC[NH+](CC)CC1CCN(C(=O)C2=C(CC(=O)[O-])C3=CC=CC=C3N2)C1	REAL300004618324	0	53	0.0	-89.65	389.61	10.10	-79.55
CC[NH+](CC)CC1CCN(C(=O)CN2C=C(C(=O)[O-])C3=CC=CC=C32)C1	REAL300004618325	0	53	0.0	-95.50	400.12	11.42	-84.08
CC[NH+](CC)CC1CCN(C(=O)C2CC3(CC3C(=O)[O-])C2)C1	REAL300004618326	0	50	0.0	-75.65	371.71	10.04	-65.61
CC[NH+](CC)CC1CCN(C(=O)[C@H]2C[C@]2(C(=O)[O-])C(C)C)C1	REAL300004618327	0	52	0.0	-84.61	383.67	10.48	-74.13
CC[NH+](CC)CC1CCN(C(=O)C2=CC(C(=O)[O-])=CC=C2C)C1	REAL300004618328	0	49	0.0	-70.67	364.43	9.76	-60.91
CC[NH+](CC)CC1CCN(C(=O)C2=C(C(=O)[O-])SC=C2)C1	REAL300004618329	0	43	0.0	-76.99	333.28	9.17	-67.82
CC[NH+](CC)CC1CCN(C(=O)C2=CN=CC(C(=O)[O-])=C2C)C1	REAL300004618330	0	48	0.0	-72.44	351.10	7.66	-64.78
CC[NH+](CC)CC1CCN(C(=O)C2=CC=C(C(=O)[O-])C=C2C)C1	REAL300004618331	0	49	0.0	-75.31	368.40	10.02	-65.29
CC[NH+](CC)CC1CCN(C(=O)C2=CC=C(C(=O)[O-])C=C2Cl)C1	REAL300004618332	0	46	0.0	-73.15	355.73	9.38	-63.77
CC[NH+](CC)CC1CCN(C(=O)C2CC3(CC(C(=O)[O-])C3)C2)C1	REAL300004618333	0	53	0.0	-77.92	387.98	10.41	-67.51
CC[NH+](CC)CC1CCN(C(=O)C2=CC(OC)=CC(C(=O)[O-])=N2)C1	REAL300004618334	0	49	0.0	-64.86	371.94	7.51	-57.35
CC[NH+](CC)CC1CCN(C(=O)C2=CC=C(C(=O)[O-])N2C)C1	REAL300004618335	0	47	0.0	-75.97	344.04	8.36	-67.61
CC[NH+](CC)CC1CCN(C(=O)C2=CC=C(CCC(=O)[O-])C=C2)C1	REAL300004618336	0	52	0.0	-73.65	389.09	10.75	-62.90
CC[NH+](CC)CC1CCN(C(=O)C2=C(C(=O)[O-])C(C)=NN2)C1	REAL300004618337	0	46	0.0	-78.94	342.07	7.62	-71.32
CC[NH+](CC)CC1CCN(C(=O)C2=NNC(C)=C2C(=O)[O-])C1	REAL300004618337	1	46	0.0	-79.01	342.65	7.62	-71.39
CC[NH+](CC)CC1CCN(C(=O)C2CC3(C2)C(C(=O)[O-])C3(F)F)C1	REAL300004618338	0	50	0.0	-77.05	381.71	10.07	-66.98
CC[NH+](CC)CC1CCN(C(=O)C2=CSC(C(=O)[O-])=N2)C1	REAL300004618339	0	42	0.0	-64.46	333.91	7.03	-57.43
CC[NH+](CC)CC1CCN(C(=O)C2=C(C)SC(C(=O)[O-])=C2)C1	REAL300004618340	0	46	0.0	-68.31	350.79	8.95	-59.36
CC[NH+](CC)CC1CCN(C(=O)C2=CC3=C(SC(C(=O)[O-])=C3)S2)C1	REAL300004618341	0	46	0.0	-79.22	375.76	10.05	-69.17
CC[NH+](CC)CC1CCN(C(=O)C2=CC(OC)=CC(C(=O)[O-])=C2Cl)C1	REAL300004618342	0	50	0.0	-75.50	381.00	8.55	-66.95
CC[NH+](CC)CC1CCN(C(=O)C2=C(F)C=CC(C(=O)[O-])=C2C)C1	REAL300004618343	0	49	0.0	-68.56	364.61	9.47	-59.09
CC[NH+](CC)CC1CCN(C(=O)C2=CC3=C(C(=O)[O-])C=CC=C3S2)C1	REAL300004618344	0	49	0.0	-86.65	376.94	10.48	-76.17
CC[NH+](CC)CC1CCN(C(=O)CCC2=CC=CN=C2C(=O)[O-])C1	REAL300004618345	0	51	0.0	-80.41	381.90	9.09	-71.32
CC[NH+](CC)CC1CCN(C(=O)C23CC(C(=O)[O-])(C2)CO3)C1	REAL300004618346	0	48	0.0	-72.89	354.21	7.39	-65.50
CC[NH+](CC)CC1CCN(C(=O)/C=C/C2=CC=C(C(=O)[O-])C=C2)C1	REAL300004618347	0	50	0.0	-77.83	381.78	10.75	-67.08
CC[NH+](CC)CC1CCN(C(=O)C2(C(=O)[O-])CC3(CCC3)C2)C1	REAL300004618348	0	53	0.0	-68.82	376.47	9.90	-58.92
CC[NH+](CC)CC1CCN(C(=O)C2=C(C(=O)[O-])C=NN2C)C1	REAL300004618349	0	46	0.0	-77.97	347.35	6.68	-71.29
CC[NH+](CC)CC1CCN(C(=O)C2=CC3=C(N2)C(C(=O)[O-])=CS3)C1	REAL300004618350	0	47	0.0	-69.07	367.43	8.65	-60.42
CC[NH+](CC)CC1CCN(C(=O)C2=CC3=C(C=C(C(=O)[O-])S3)N2)C1	REAL300004618351	0	47	0.0	-76.73	367.61	8.77	-67.96
CC[NH+](CC)CC1CCN(C(=O)C2=CC3=C(N2)C(C(=O)[O-])=CO3)C1	REAL300004618352	0	47	0.0	-70.19	359.09	7.83	-62.36
CC[NH+](CC)CC1CCN(C(=O)C2=CC=CC(C(=O)[O-])=C2C)C1	REAL300004618353	0	49	0.0	-78.01	355.76	9.45	-68.56
CC[NH+](CC)CC1CCN(C(=O)C=CC2=CC=C(C(=O)[O-])N=C2)C1	REAL300004618354	0	49	0.0	-79.33	377.55	8.97	-70.36
CC[NH+](CC)CC1CCN(C(=O)C2=CC(C(=O)[O-])=CS2)C1	REAL300004618355	0	43	0.0	-83.22	331.00	7.96	-75.26
CC[NH+](CC)CC1CCN(C(=O)[C@@H]2[C@H]3CC[C@H](O3)[C@@H]2C(=O)[O-])C1	REAL300004618356	0	51	0.0	-72.23	366.87	7.64	-64.59
CC[NH+](CC)CC1CCN(C(=O)C2=CC=CC3=C(C(=O)[O-])C=CC=C23)C1	REAL300004618357	0	52	0.0	-79.13	384.08	11.25	-67.88
CC[NH+](CC)CC1CCN(C(=O)[C@@]2(C(C)C)C[C@H]2C(=O)[O-])C1	REAL300004618358	0	52	0.0	-67.75	368.28	9.45	-58.30
CC[NH+](CC)CC1CCN(C(=O)CC2=CC=C(C(=O)[O-])C=C2C)C1	REAL300004618359	0	52	0.0	-88.88	389.34	10.79	-78.09
CC[NH+](CC)CC1CCN(C(=O)CC2=CC(C(=O)[O-])=CS2)C1	REAL300004618360	0	46	0.0	-85.50	358.28	9.14	-76.36
CC[NH+](CC)CC1CCN(C(=O)CC2=CC=C(C(=O)[O-])C(F)=C2)C1	REAL300004618361	0	49	0.0	-90.20	371.28	10.03	-80.17
CC[NH+](CC)CC1CCN(C(=O)C2=C3CCCCC3=C(C(=O)[O-])S2)C1	REAL300004618362	0	53	0.0	-73.41	391.09	10.79	-62.62
CC[NH+](CC)CC1CCN(C(=O)C23CCC(C(=O)[O-])(CC2)CC3)C1	REAL300004618363	0	56	0.0	-79.17	380.46	9.85	-69.32
O=C([O-])C1CCC[N@H+](CC(=O)N2CCC3(C2)OC2=CC=CC=C2O3)C1	REAL300004618442	0	47	0.0	-53.01	364.83	8.44	-44.57
O=C([O-])C1CCC[N@@H+](CC(=O)N2CCC3(C2)OC2=CC=CC=C2O3)C1	REAL300004618442	1	47	0.0	-51.15	364.24	8.37	-42.78
CC1=NC=CN=C1N1CCN(C(=O)C[N@@H+]2CCCC(C(=O)[O-])C2)CC1	REAL300004618571	0	50	0.0	-51.79	379.37	7.00	-44.79
CC1=NC=CN=C1N1CCN(C(=O)C[N@H+]2CCCC(C(=O)[O-])C2)CC1	REAL300004618571	1	50	0.0	-47.67	372.45	6.38	-41.29
O=C([O-])C1CCC[N@H+](CC(=O)N2CCC(OC3=CC=C(Cl)C=C3)C2)C1	REAL300004618702	0	48	0.0	-50.90	386.46	9.80	-41.10
O=C([O-])C1CCC[N@@H+](CC(=O)N2CCC(OC3=CC=C(Cl)C=C3)C2)C1	REAL300004618702	1	48	0.0	-50.41	379.72	9.77	-40.64
CCNC1=CC(C)=CC=C1NC(=O)C[N@@H+]1CCCC(C(=O)[O-])C1	REAL300004618801	0	48	0.0	-46.54	358.06	7.45	-39.09
CCNC1=CC(C)=CC=C1NC(=O)C[N@H+]1CCCC(C(=O)[O-])C1	REAL300004618801	1	48	0.0	-48.89	358.87	7.90	-40.99
CC(C)(O)CN(CC1=CC=CC=C1)C(=O)C[N@@H+]1CCCC(C(=O)[O-])C1	REAL300004618901	0	53	0.0	-46.77	392.92	8.71	-38.06
CC(C)(O)CN(CC1=CC=CC=C1)C(=O)C[N@H+]1CCCC(C(=O)[O-])C1	REAL300004618901	1	53	0.0	-48.31	387.37	8.78	-39.53
O=C([O-])C1=CC=C(C(=O)N2CCN(C3=CC=[NH+]C=C3Cl)CC2)C=C1	REAL300004618942	1	40	0.0	-74.15	338.35	7.51	-66.64
O=C([O-])COC1=CC=CC(C(=O)N2CCN(C3=CC=[NH+]C=C3Cl)CC2)=C1	REAL300004618943	1	44	0.0	-80.03	369.48	7.78	-72.25
O=C([O-])C1=CC=CC(C(=O)N2CCN(C3=CC=[NH+]C=C3Cl)CC2)=C1	REAL300004618944	1	40	0.0	-82.39	338.37	7.49	-74.90
O=C([O-])C1=CC=C(C(=O)N2CCN(C3=CC=[NH+]C=C3Cl)CC2)S1	REAL300004618945	1	37	0.0	-71.36	331.33	6.66	-64.70
O=C([O-])C1=CC=CC(C(=O)N2CCN(C3=CC=[NH+]C=C3Cl)CC2)=N1	REAL300004618946	1	39	0.0	-63.20	329.61	6.36	-56.84
O=C([O-])C1=CC=C(CCC(=O)N2CCN(C3=CC=[NH+]C=C3Cl)CC2)C=C1	REAL300004618947	1	46	0.0	-80.33	386.27	9.40	-70.93
O=C([O-])C1=CC(C(=O)N2CCN(C3=CC=[NH+]C=C3Cl)CC2)=CC=N1	REAL300004618948	1	39	0.0	-83.57	327.58	5.39	-78.18
O=C([O-])C1=CC=C(C=CC(=O)N2CCN(C3=CC=[NH+]C=C3Cl)CC2)C=C1	REAL300004618949	1	44	0.0	-79.06	367.10	8.72	-70.34
O=C([O-])C1=CC(C(=O)N2CCN(C3=CC=[NH+]C=C3Cl)CC2)=CC([N+](=O)[O-])=C1	REAL300004618950	1	42	0.0	-64.74	366.55	8.16	-56.58
O=C([O-])C1=CC(C(=O)N2CCN(C3=CC=[NH+]C=C3Cl)CC2)=CC([N+](=O)[O-])=C1	REAL300004618951	1	42	0.0	-64.74	366.55	8.16	-56.58
O=C([O-])C1=CC=C(C(=O)N2CCN(C3=CC=[NH+]C=C3Cl)CC2)O1	REAL300004618952	1	37	0.0	-66.68	317.59	5.99	-60.69
O=C([O-])C1=CC=CC=C1CCC(=O)N1CCN(C2=CC=[NH+]C=C2Cl)CC1	REAL300004618953	1	46	0.0	-70.02	371.24	8.82	-61.20
O=C([O-])C1=CC=CC(CC(=O)N2CCN(C3=CC=[NH+]C=C3Cl)CC2)=C1	REAL300004618954	1	43	0.0	-90.08	358.37	8.25	-81.83
O=C([O-])C1(C(=O)N2CCN(C3=CC=[NH+]C=C3Cl)CC2)CC1	REAL300004618955	1	37	0.0	-69.61	311.73	6.06	-63.55
O=C([O-])C1(C(=O)N2CCN(C3=CC=[NH+]C=C3Cl)CC2)CC1	REAL300004618956	1	37	0.0	-69.61	311.73	6.06	-63.55
O=C([O-])C1CCCC(C(=O)N2CCN(C3=CC=[NH+]C=C3Cl)CC2)C1	REAL300004618957	1	46	0.0	-66.86	365.52	7.97	-58.89
O=C([O-])C1=CC=C(C(=O)N2CCN(C3=CC=[NH+]C=C3Cl)CC2)C=N1	REAL300004618958	1	39	0.0	-74.64	334.34	5.64	-69.00
O=C([O-])C1=CC=C(C(=O)N2CCN(C3=CC=[NH+]C=C3Cl)CC2)N=C1	REAL300004618959	1	39	0.0	-66.87	335.03	6.60	-60.27
CC(C)(CC(=O)[O-])CC(=O)N1CCN(C2=CC=[NH+]C=C2Cl)CC1	REAL300004618960	1	45	0.0	-76.02	349.36	7.34	-68.68
O=C([O-])C1=CC=C(C(=O)N2CCN(C3=CC=[NH+]C=C3Cl)CC2)C(F)=C1	REAL300004618961	1	40	0.0	-72.12	346.56	7.63	-64.49
O=C([O-])C1=CN=C(C(=O)N2CCN(C3=CC=[NH+]C=C3Cl)CC2)C=N1	REAL300004618962	1	38	0.0	-68.73	323.74	4.44	-64.29
O=C([O-])[C@H]1CC[C@H](C(=O)N2CCN(C3=CC=[NH+]C=C3Cl)CC2)CC1	REAL300004618963	1	46	0.0	-74.92	365.08	7.98	-66.94
O=C([O-])C1CCC(C(=O)N2CCN(C3=CC=[NH+]C=C3Cl)CC2)CC1	REAL300004618964	1	46	0.0	-87.31	354.77	7.71	-79.60
O=C([O-])C1=CC=C(CC(=O)N2CCN(C3=CC=[NH+]C=C3Cl)CC2)C=C1	REAL300004618965	1	43	0.0	-88.21	364.87	8.59	-79.62
O=C([O-])C1=CN(CC(=O)N2CCN(C3=CC=[NH+]C=C3Cl)CC2)N=N1	REAL300004618966	1	39	0.0	-89.78	342.05	4.51	-85.27
CC1=NC(C(=O)N2CCN(C3=CC=[NH+]C=C3Cl)CC2)=CC=C1C(=O)[O-]	REAL300004618967	1	42	0.0	-68.71	355.21	7.25	-61.46
O=C([O-])C1=CC=C(C(=O)N2CCN(C3=CC=[NH+]C=C3Cl)CC2)C=C1	REAL300004618968	1	40	0.0	-74.15	338.35	7.51	-66.64
O=C([O-])[C@@H]1CC[C@H](C(=O)N2CCN(C3=CC=[NH+]C=C3Cl)CC2)C1	REAL300004618969	1	43	0.0	-82.39	344.80	7.28	-75.11
O=C([O-])CC1=CC=CC(C(=O)N2CCN(C3=CC=[NH+]C=C3Cl)CC2)=C1	REAL300004618970	1	43	0.0	-70.22	362.65	8.34	-61.88
O=C([O-])CC1=C(C(=O)N2CCN(C3=CC=[NH+]C=C3Cl)CC2)C=CO1	REAL300004618971	1	40	0.0	-70.47	335.02	6.24	-64.23
CC1=COC(CC(=O)[O-])=C1C(=O)N1CCN(C2=CC=[NH+]C=C2Cl)CC1	REAL300004618972	1	43	0.0	-51.95	354.03	6.75	-45.20
O=C([O-])C1=CC=NC(C(=O)N2CCN(C3=CC=[NH+]C=C3Cl)CC2)=C1	REAL300004618973	1	39	0.0	-75.05	335.21	6.62	-68.43
O=C([O-])C12CC(C(=O)N3CCN(C4=CC=[NH+]C=C4Cl)CC3)(C1)C2	REAL300004618974	1	41	0.0	-73.28	331.78	6.89	-66.39
O=C([O-])C1(C(=O)N2CCN(C3=CC=[NH+]C=C3Cl)CC2)CCC1	REAL300004618975	1	40	0.0	-68.01	321.32	6.46	-61.55
CC(C)(C(=O)[O-])C(=O)N1CCN(C2=CC=[NH+]C=C2Cl)CC1	REAL300004618976	1	39	0.0	-57.59	313.76	5.72	-51.87
O=C([O-])C1CCC(CC(=O)N2CCN(C3=CC=[NH+]C=C3Cl)CC2)CC1	REAL300004618977	1	49	0.0	-76.12	376.66	8.59	-67.53
O=C([O-])C12CCC(C(=O)N3CCN(C4=CC=[NH+]C=C4Cl)CC3)(CC1)C2	REAL300004618978	1	47	0.0	-84.14	366.09	7.97	-76.17
O=C([O-])C12CCC(C(=O)N3CCN(C4=CC=[NH+]C=C4Cl)CC3)(CC1)CC2	REAL300004618979	1	50	0.0	-76.78	374.62	8.16	-68.62
CC(C)(CC(=O)[O-])CC(=O)N1CCN(C2=CC=[NH+]C=C2Cl)CC1	REAL300004618980	1	45	0.0	-76.02	349.36	7.34	-68.68
O=C([O-])CCCC(=O)N1CCN(C2=CC=[NH+]C=C2Cl)CC1	REAL300004618981	1	39	0.0	-79.75	327.01	6.52	-73.23
CC(CC(=O)[O-])CC(=O)N1CCN(C2=CC=[NH+]C=C2Cl)CC1	REAL300004618982	1	42	0.0	-78.91	339.61	6.97	-71.94
O=C([O-])C1=C2N=CC=C(C(=O)N3CCN(C4=CC=[NH+]C=C4Cl)CC3)N2N=C1	REAL300004618983	1	42	0.0	-84.62	368.29	6.57	-78.05
O=C([O-])CC1=C(C(=O)N2CCN(C3=CC=[NH+]C=C3Cl)CC2)NC2=CC=CC=C21	REAL300004618984	1	47	0.0	-85.15	396.49	8.22	-76.93
O=C([O-])C1=CC(C(=O)N2CCN(C3=CC=[NH+]C=C3Cl)CC2)=NO1	REAL300004618985	1	36	0.0	-65.68	317.89	5.70	-59.98
O=C([O-])C1(C(=O)N2CCN(C3=CC=[NH+]C=C3Cl)CC2)CCCC1	REAL300004618986	1	43	0.0	-70.97	329.11	6.60	-64.37
CC1=C(C(=O)N2CCN(C3=CC=[NH+]C=C3Cl)CC2)C=C(C(=O)[O-])O1	REAL300004618987	1	40	0.0	-72.34	339.13	6.52	-65.82
CC1=C(C(=O)[O-])OC(C(=O)N2CCN(C3=CC=[NH+]C=C3Cl)CC2)=C1	REAL300004618988	1	40	0.0	-64.12	335.49	6.58	-57.54
O=C([O-])C1=CN(CC(=O)N2CCN(C3=CC=[NH+]C=C3Cl)CC2)N=C1	REAL300004618989	1	40	0.0	-85.60	346.92	6.01	-79.59
O=C([O-])C=CC1=CC=C(C(=O)N2CCN(C3=CC=[NH+]C=C3Cl)CC2)O1	REAL300004618990	1	41	0.0	-66.72	350.71	7.22	-59.50
O=C([O-])C1(C(=O)N2CCN(C3=CC=[NH+]C=C3Cl)CC2)CC2(CCC2)C1	REAL300004618991	1	47	0.0	-67.65	363.17	7.95	-59.70
O=C([O-])COC1=CC=C(C(=O)N2CCN(C3=CC=[NH+]C=C3Cl)CC2)C=C1	REAL300004618992	1	44	0.0	-74.49	369.37	7.79	-66.70
O=C([O-])CSCCC(=O)N1CCN(C2=CC=[NH+]C=C2Cl)CC1	REAL300004618993	1	40	0.0	-73.82	350.04	7.11	-66.71
O=C([O-])C1=CC=C(C(=O)N2CCN(C3=CC=[NH+]C=C3Cl)CC2)N=C1	REAL300004618994	1	39	0.0	-66.87	335.03	6.60	-60.27
O=C([O-])COCC(=O)N1CCN(C2=CC=[NH+]C=C2Cl)CC1	REAL300004618995	1	37	0.0	-82.17	319.14	5.79	-76.38
CN1N=C(C(=O)[O-])C=C1C(=O)N1CCN(C2=CC=[NH+]C=C2Cl)CC1	REAL300004618996	1	40	0.0	-72.09	332.78	4.89	-67.20
C[C@@H]1C[C@H](C(=O)N2CCN(C3=CC=[NH+]C=C3Cl)CC2)O[C@H]1C(=O)[O-]	REAL300004618997	1	44	0.0	-81.19	351.85	6.89	-74.30
CC(C)(CCC(=O)[O-])C(=O)N1CCN(C2=CC=[NH+]C=C2Cl)CC1	REAL300004618998	1	45	0.0	-83.14	343.68	6.55	-76.59
O=C([O-])CC1=CC=C(C(=O)N2CCN(C3=CC=[NH+]C=C3Cl)CC2)C=C1	REAL300004618999	1	43	0.0	-67.71	362.66	8.35	-59.36
O=C([O-])C=CC1=CC=C(C(=O)N2CCN(C3=CC=[NH+]C=C3Cl)CC2)C=C1	REAL300004619000	1	44	0.0	-76.39	370.43	8.79	-67.60
O=C([O-])C1=COC(C=CC(=O)N2CCN(C3=CC=[NH+]C=C3Cl)CC2)=C1	REAL300004619001	1	41	0.0	-77.04	358.14	7.32	-69.72
O=C([O-])CCC1=CC=CC=C1C(=O)N1CCN(C2=CC=[NH+]C=C2Cl)CC1	REAL300004619002	1	46	0.0	-74.13	372.59	8.67	-65.46
O=C([O-])C1=C(COCC(=O)N2CCN(C3=CC=[NH+]C=C3Cl)CC2)OC=N1	REAL300004619003	1	43	0.0	-84.86	366.48	3.34	-81.52
O=C([O-])C1=CC=C(C=CC(=O)N2CCN(C3=CC=[NH+]C=C3Cl)CC2)O1	REAL300004619004	1	41	0.0	-71.67	359.69	7.67	-64.00
O=C([O-])[C@@H]1CC[C@H](C(=O)N2CCN(C3=CC=[NH+]C=C3Cl)CC2)C1	REAL300004619005	1	43	0.0	-82.39	344.80	7.28	-75.11
CC1=CC=C(C(=O)N2CCN(C3=CC=[NH+]C=C3Cl)CC2)C=C1C(=O)[O-]	REAL300004619006	1	43	0.0	-79.47	348.90	7.72	-71.75
O=C([O-])C1=CN=CC(C(=O)N2CCN(C3=CC=[NH+]C=C3Cl)CC2)=C1	REAL300004619007	1	39	0.0	-67.40	335.48	5.79	-61.61
CC1=NC=C(C(=O)[O-])C=C1C(=O)N1CCN(C2=CC=[NH+]C=C2Cl)CC1	REAL300004619008	1	42	0.0	-69.33	353.28	6.37	-62.96
O=C([O-])C1=NN(CC(=O)N2CCN(C3=CC=[NH+]C=C3Cl)CC2)C=C1	REAL300004619009	1	40	0.0	-99.93	346.30	6.03	-93.90
O=C([O-])C1=NN(CCCC(=O)N2CCN(C3=CC=[NH+]C=C3Cl)CC2)C=C1	REAL300004619010	1	46	0.0	-99.20	389.89	7.45	-91.75
O=C([O-])[C@@H]1CC[C@@H]1C(=O)N1CCN(C2=CC=[NH+]C=C2Cl)CC1	REAL300004619011	1	40	0.0	-81.34	325.79	7.50	-73.84
O=C([O-])CC[C@@H]1CC[C@H](C(=O)N2CCN(C3=CC=[NH+]C=C3Cl)CC2)O1	REAL300004619012	1	47	0.0	-86.05	380.38	7.67	-78.38
O=C([O-])[C@@H]1CO[C@H](CCC(=O)N2CCN(C3=CC=[NH+]C=C3Cl)CC2)C1	REAL300004619013	1	47	0.0	-77.65	376.41	6.39	-71.26
O=C([O-])[C@@H]1CC[C@@H]1C(=O)N1CCN(C2=CC=[NH+]C=C2Cl)CC1	REAL300004619014	1	40	0.0	-81.34	325.79	7.50	-73.84
O=C([O-])[C@@H]1C[C@@H]1C(=O)N1CCN(C2=CC=[NH+]C=C2Cl)CC1	REAL300004619015	1	37	0.0	-87.76	313.04	6.85	-80.91
CC1=C(C(=O)N2CCN(C3=CC=[NH+]C=C3Cl)CC2)OC(C(=O)[O-])=C1	REAL300004619016	1	40	0.0	-65.28	341.14	6.88	-58.40
O=C([O-])[C@H]1C2C=CC(CC2)[C@H]1C(=O)N1CCN(C2=CC=[NH+]C=C2Cl)CC1	REAL300004619017	1	48	0.0	-84.28	362.82	9.17	-75.11
CCC(C(=O)[O-])C(=O)N1CCN(C2=CC=[NH+]C=C2Cl)CC1	REAL300004619018	1	39	0.0	-68.77	320.76	6.13	-62.64
CC(C)C(C(=O)[O-])C(=O)N1CCN(C2=CC=[NH+]C=C2Cl)CC1	REAL300004619019	1	42	0.0	-69.88	329.80	6.58	-63.30
O=C([O-])[C@@H]1CCCC[C@@H]1C(=O)N1CCN(C2=CC=[NH+]C=C2Cl)CC1	REAL300004619020	1	46	0.0	-71.92	352.27	8.33	-63.59
O=C([O-])C1CCC[N@H+](CC(=O)N2CCN(C3=CC=NC=C3Cl)CC2)C1	REAL300004619021	0	48	0.0	-47.00	371.22	7.18	-39.82
O=C([O-])C1CCC[N@@H+](CC(=O)N2CCN(C3=CC=NC=C3Cl)CC2)C1	REAL300004619021	1	48	0.0	-50.20	378.73	7.63	-42.57
O=C([O-])[C@@H]1C[C@H]1C(=O)N1CCN(C2=CC=[NH+]C=C2Cl)CC1	REAL300004619022	1	37	0.0	-74.57	309.44	6.06	-68.51
O=C([O-])C1(C(=O)N2CCN(C3=CC=[NH+]C=C3Cl)CC2)CC1C1=CC=CC=C1	REAL300004619023	1	47	0.0	-66.61	387.48	9.50	-57.11
O=C([O-])CC1=C(C(=O)N2CCN(C3=CC=[NH+]C=C3Cl)CC2)NC2=CC=CC=C21	REAL300004619024	1	47	0.0	-85.15	396.49	8.22	-76.93
O=C([O-])C1=CN(CC(=O)N2CCN(C3=CC=[NH+]C=C3Cl)CC2)C2=CC=CC=C12	REAL300004619025	1	47	0.0	-98.91	398.24	9.99	-88.92
O=C([O-])C1CC12CC(C(=O)N1CCN(C3=CC=[NH+]C=C3Cl)CC1)C2	REAL300004619026	1	44	0.0	-85.24	362.88	8.24	-77.00
O=C([O-])[C@H]1C[C@@H](C(=O)N2CCN(C3=CC=[NH+]C=C3Cl)CC2)C1	REAL300004619027	1	40	0.0	-76.48	331.21	6.84	-69.64
CC(C)[C@@]1(C(=O)[O-])C[C@@H]1C(=O)N1CCN(C2=CC=[NH+]C=C2Cl)CC1	REAL300004619028	1	46	0.0	-89.92	367.25	8.92	-81.00
CC1=CC=C(C(=O)[O-])C=C1C(=O)N1CCN(C2=CC=[NH+]C=C2Cl)CC1	REAL300004619029	1	43	0.0	-70.59	352.36	7.81	-62.78
CC1(C(=O)[O-])CC(C(=O)N2CCN(C3=CC=[NH+]C=C3Cl)CC2)C1	REAL300004619030	1	43	0.0	-70.29	348.24	7.25	-63.04
O=C([O-])C1=C(C(=O)N2CCN(C3=CC=[NH+]C=C3Cl)CC2)C=CS1	REAL300004619031	1	37	0.0	-77.16	322.83	7.15	-70.01
O=C([O-])C1=NNC(C(=O)N2CCN(C3=CC=[NH+]C=C3Cl)CC2)=C1	REAL300004619032	1	37	0.0	-78.11	320.83	4.35	-73.76
CC1=C(C(=O)[O-])C=NC=C1C(=O)N1CCN(C2=CC=[NH+]C=C2Cl)CC1	REAL300004619033	1	42	0.0	-70.11	348.37	6.22	-63.89
CCCC(C(=O)[O-])C(=O)N1CCN(C2=CC=[NH+]C=C2Cl)CC1	REAL300004619034	1	42	0.0	-69.03	340.77	6.94	-62.09
CC1=CC(C(=O)[O-])=CC=C1C(=O)N1CCN(C2=CC=[NH+]C=C2Cl)CC1	REAL300004619035	1	43	0.0	-74.14	358.02	8.19	-65.95
O=C([O-])C1=CC=C(C(=O)N2CCN(C3=CC=[NH+]C=C3Cl)CC2)C(Cl)=C1	REAL300004619036	1	40	0.0	-71.22	355.22	8.04	-63.18
O=C([O-])C1CC2(C1)CC(C(=O)N1CCN(C3=CC=[NH+]C=C3Cl)CC1)C2	REAL300004619037	1	47	0.0	-79.49	374.22	8.39	-71.10
COC1=CC(C(=O)[O-])=NC(C(=O)N2CCN(C3=CC=[NH+]C=C3Cl)CC2)=C1	REAL300004619038	1	43	0.0	-63.34	365.10	5.94	-57.40
CN1C(C(=O)[O-])=CC=C1C(=O)N1CCN(C2=CC=[NH+]C=C2Cl)CC1	REAL300004619039	1	41	0.0	-73.74	333.39	6.42	-67.32
O=C([O-])C1(C(=O)N2CCN(C3=CC=[NH+]C=C3Cl)CC2)CC=CC1	REAL300004619040	1	41	0.0	-68.57	324.62	6.54	-62.03
O=C([O-])CCC1=CC=C(C(=O)N2CCN(C3=CC=[NH+]C=C3Cl)CC2)C=C1	REAL300004619041	1	46	0.0	-72.58	384.06	9.16	-63.42
CC1=NNC(C(=O)N2CCN(C3=CC=[NH+]C=C3Cl)CC2)=C1C(=O)[O-]	REAL300004619042	1	40	0.0	-74.02	342.30	4.47	-69.55
O=C([O-])CC1(CC(=O)N2CCN(C3=CC=[NH+]C=C3Cl)CC2)CC1	REAL300004619043	1	43	0.0	-73.48	353.83	7.64	-65.84
O=C([O-])C1C(F)(F)C12CC(C(=O)N1CCN(C3=CC=[NH+]C=C3Cl)CC1)C2	REAL300004619044	1	44	0.0	-67.15	373.15	8.33	-58.82
O=C([O-])C1=NC(C(=O)N2CCN(C3=CC=[NH+]C=C3Cl)CC2)=CS1	REAL300004619045	1	36	0.0	-62.47	320.14	5.18	-57.29
COC(C(=O)[O-])C(=O)N1CCN(C2=CC=[NH+]C=C2Cl)CC1	REAL300004619046	1	37	0.0	-71.12	305.05	4.89	-66.23
C[C@]1(C(=O)N2CCN(C3=CC=[NH+]C=C3Cl)CC2)C[C@H]1C(=O)[O-]	REAL300004619047	1	40	0.0	-57.91	325.54	6.41	-51.50
CC1=C(C(=O)N2CCN(C3=CC=[NH+]C=C3Cl)CC2)C=C(C(=O)[O-])S1	REAL300004619048	1	40	0.0	-71.58	345.85	7.08	-64.50
CC1=C(C(=O)[O-])C=CC(F)=C1C(=O)N1CCN(C2=CC=[NH+]C=C2Cl)CC1	REAL300004619049	1	43	0.0	-72.95	368.68	8.28	-64.67
O=C([O-])C1=NC=CC=C1CCC(=O)N1CCN(C2=CC=[NH+]C=C2Cl)CC1	REAL300004619050	1	45	0.0	-84.87	373.77	7.38	-77.49
O=C([O-])C12CC(C(=O)N3CCN(C4=CC=[NH+]C=C4Cl)CC3)(C1)OC2	REAL300004619051	1	42	0.0	-70.24	341.31	5.36	-64.88
O=C([O-])C1=CC=C(/C=C/C(=O)N2CCN(C3=CC=[NH+]C=C3Cl)CC2)C=C1	REAL300004619052	1	44	0.0	-79.88	367.13	8.73	-71.15
CC1CC1(C(=O)[O-])C(=O)N1CCN(C2=CC=[NH+]C=C2Cl)CC1	REAL300004619053	1	40	0.0	-66.16	322.15	6.31	-59.85
O=C([O-])C1(C(=O)N2CCN(C3=CC=[NH+]C=C3Cl)CC2)CC2(CCC2)C1	REAL300004619054	1	47	0.0	-67.65	363.17	7.95	-59.70
CN1N=CC(C(=O)[O-])=C1C(=O)N1CCN(C2=CC=[NH+]C=C2Cl)CC1	REAL300004619055	1	40	0.0	-67.98	346.85	5.20	-62.78
O=C([O-])C1=CSC2=C1NC(C(=O)N1CCN(C3=CC=[NH+]C=C3Cl)CC1)=C2	REAL300004619056	1	41	0.0	-69.46	355.29	6.77	-62.69
O=C([O-])C1=CC2=C(C=C(C(=O)N3CCN(C4=CC=[NH+]C=C4Cl)CC3)N2)S1	REAL300004619057	1	41	0.0	-75.60	362.41	7.23	-68.37
O=C([O-])C1=COC2=C1NC(C(=O)N1CCN(C3=CC=[NH+]C=C3Cl)CC1)=C2	REAL300004619058	1	41	0.0	-69.83	353.53	6.24	-63.59
CC1=C(C(=O)[O-])C=CC=C1C(=O)N1CCN(C2=CC=[NH+]C=C2Cl)CC1	REAL300004619059	1	43	0.0	-76.61	346.61	7.72	-68.89
O=C([O-])C1=CC=C(C=CC(=O)N2CCN(C3=CC=[NH+]C=C3Cl)CC2)C=N1	REAL300004619060	1	43	0.0	-80.74	369.39	7.29	-73.45
C=C1CCC1(C(=O)[O-])C(=O)N1CCN(C2=CC=[NH+]C=C2Cl)CC1	REAL300004619061	1	41	0.0	-69.52	329.21	6.70	-62.82
O=C([O-])C1=CSC(C(=O)N2CCN(C3=CC=[NH+]C=C3Cl)CC2)=C1	REAL300004619062	1	37	0.0	-83.35	323.01	6.10	-77.25
O=C([O-])[C@H]1[C@@H]2CC[C@@H](O2)[C@H]1C(=O)N1CCN(C2=CC=[NH+]C=C2Cl)CC1	REAL300004619063	1	45	0.0	-69.55	356.41	6.21	-63.34
O=C([O-])C1=CC=CC2=C(C(=O)N3CCN(C4=CC=[NH+]C=C4Cl)CC3)C=CC=C12	REAL300004619064	1	46	0.0	-76.99	378.97	9.61	-67.38
CC(C)[C@]1(C(=O)N2CCN(C3=CC=[NH+]C=C3Cl)CC2)C[C@H]1C(=O)[O-]	REAL300004619065	1	46	0.0	-59.06	361.06	7.53	-51.53
CC1=CC(C(=O)[O-])=CC=C1CC(=O)N1CCN(C2=CC=[NH+]C=C2Cl)CC1	REAL300004619066	1	46	0.0	-89.84	381.58	9.05	-80.79
O=C([O-])C1=CSC(CC(=O)N2CCN(C3=CC=[NH+]C=C3Cl)CC2)=C1	REAL300004619067	1	40	0.0	-83.13	356.43	7.73	-75.40
O=C([O-])C1=CC=C(CC(=O)N2CCN(C3=CC=[NH+]C=C3Cl)CC2)C=C1F	REAL300004619068	1	43	0.0	-92.27	362.91	8.28	-83.99
CC1(C)[C@H](C(=O)[O-])[C@@H]1C(=O)N1CCN(C2=CC=[NH+]C=C2Cl)CC1	REAL300004619069	1	43	0.0	-82.03	346.08	7.41	-74.62
O=C([O-])C12CCC(C(=O)N3CCN(C4=CC=[NH+]C=C4Cl)CC3)(CC1)CC2	REAL300004619070	1	50	0.0	-76.78	374.62	8.16	-68.62
O=C([O-])C1CCC[N@H+](CC(=O)N2CCCC(NC3=CC=CC=C3)C2)C1	REAL300004619149	0	52	0.0	-45.92	379.76	8.86	-37.06
O=C([O-])C1CCC[N@@H+](CC(=O)N2CCCC(NC3=CC=CC=C3)C2)C1	REAL300004619149	1	52	0.0	-49.40	386.44	9.31	-40.09
O=C([O-])C1CCC[N@H+](CC(=O)N2CCN(C3CC3)C3=CC=CC=C32)C1	REAL300004619297	0	50	0.0	-50.41	366.75	9.41	-41.00
O=C([O-])C1CCC[N@@H+](CC(=O)N2CCN(C3CC3)C3=CC=CC=C32)C1	REAL300004619297	1	50	0.0	-50.05	369.98	9.45	-40.60
C[N@@H+]1CCC2C(CCCN2C(=O)C2=CC=C(C(=O)[O-])C=C2)C1	REAL300004619338	0	44	0.0	-74.60	318.77	8.61	-65.99
C[N@H+]1CCC2C(CCCN2C(=O)C2=CC=C(C(=O)[O-])C=C2)C1	REAL300004619338	1	44	0.0	-74.56	319.91	8.65	-65.91
C[N@@H+]1CCC2C(CCCN2C(=O)C2=CC=CC(OCC(=O)[O-])=C2)C1	REAL300004619339	0	48	0.0	-73.69	359.23	9.39	-64.30
C[N@H+]1CCC2C(CCCN2C(=O)C2=CC=CC(OCC(=O)[O-])=C2)C1	REAL300004619339	1	48	0.0	-75.99	350.75	8.92	-67.07
C[N@@H+]1CCC2C(CCCN2C(=O)C2=CC=CC(C(=O)[O-])=C2)C1	REAL300004619340	0	44	0.0	-77.62	327.55	9.09	-68.53
C[N@H+]1CCC2C(CCCN2C(=O)C2=CC=CC(C(=O)[O-])=C2)C1	REAL300004619340	1	44	0.0	-70.06	327.39	9.08	-60.98
C[N@@H+]1CCC2C(CCCN2C(=O)C2=CC=C(C(=O)[O-])S2)C1	REAL300004619341	0	41	0.0	-71.57	319.97	8.28	-63.29
C[N@H+]1CCC2C(CCCN2C(=O)C2=CC=C(C(=O)[O-])S2)C1	REAL300004619341	1	41	0.0	-72.72	312.33	7.83	-64.89
C[N@@H+]1CCC2C(CCCN2C(=O)C2=CC=CC(C(=O)[O-])=N2)C1	REAL300004619342	0	43	0.0	-67.97	322.94	8.16	-59.81
C[N@H+]1CCC2C(CCCN2C(=O)C2=CC=CC(C(=O)[O-])=N2)C1	REAL300004619342	1	43	0.0	-68.04	322.89	8.15	-59.89
CCOC1=CC(C(=O)N2CCCC3C[N@H+](C)CCC32)=CC=C1OCC(=O)[O-]	REAL300004619343	0	55	0.0	-78.06	410.25	10.09	-67.97
CCOC1=CC(C(=O)N2CCCC3C[N@@H+](C)CCC32)=CC=C1OCC(=O)[O-]	REAL300004619343	1	55	0.0	-78.48	409.47	10.06	-68.42
C[N@@H+]1CCC2C(CCCN2C(=O)CCC2=CC=C(C(=O)[O-])C=C2)C1	REAL300004619344	0	50	0.0	-76.46	373.89	10.95	-65.51
C[N@H+]1CCC2C(CCCN2C(=O)CCC2=CC=C(C(=O)[O-])C=C2)C1	REAL300004619344	1	50	0.0	-77.41	366.31	10.48	-66.93
C[N@@H+]1CCC2C(CCCN2C(=O)C2=CC=NC(C(=O)[O-])=C2)C1	REAL300004619345	0	43	0.0	-80.40	323.16	7.34	-73.06
C[N@H+]1CCC2C(CCCN2C(=O)C2=CC=NC(C(=O)[O-])=C2)C1	REAL300004619345	1	43	0.0	-80.58	323.00	7.32	-73.26
C[N@@H+]1CCC2C(CCCN2C(=O)C=CC2=CC=C(C(=O)[O-])C=C2)C1	REAL300004619346	0	48	0.0	-76.02	361.02	10.61	-65.41
C[N@H+]1CCC2C(CCCN2C(=O)C=CC2=CC=C(C(=O)[O-])C=C2)C1	REAL300004619346	1	48	0.0	-76.99	353.53	10.17	-66.82
C[N@@H+]1CCC2C(CCCN2C(=O)CNS(=O)(=O)C2=CC=C(C(=O)[O-])C=C2)C1	REAL300004619347	0	52	0.0	-74.78	399.02	5.33	-69.45
C[N@H+]1CCC2C(CCCN2C(=O)CNS(=O)(=O)C2=CC=C(C(=O)[O-])C=C2)C1	REAL300004619347	1	52	0.0	-75.76	398.85	5.36	-70.40
C[N@@H+]1CCC2C(CCCN2C(=O)C2=CC(C(=O)[O-])=CC([N+](=O)[O-])=C2)C1	REAL300004619348	0	46	0.0	-65.66	355.62	9.75	-55.91
C[N@H+]1CCC2C(CCCN2C(=O)C2=CC(C(=O)[O-])=CC([N+](=O)[O-])=C2)C1	REAL300004619348	1	46	0.0	-65.65	355.54	9.75	-55.90
C[N@@H+]1CCC2C(CCCN2C(=O)C2=CC(C(=O)[O-])=CC([N+](=O)[O-])=C2)C1	REAL300004619349	0	46	0.0	-65.66	355.62	9.75	-55.91
C[N@H+]1CCC2C(CCCN2C(=O)C2=CC(C(=O)[O-])=CC([N+](=O)[O-])=C2)C1	REAL300004619349	1	46	0.0	-65.65	355.54	9.75	-55.90
CC1=C(C(=O)[O-])C=NN1C1=CC=C(C(=O)N2CCCC3C[N@H+](C)CCC32)C=C1	REAL300004619350	0	54	0.0	-78.02	393.72	10.17	-67.85
CC1=C(C(=O)[O-])C=NN1C1=CC=C(C(=O)N2CCCC3C[N@@H+](C)CCC32)C=C1	REAL300004619350	1	54	0.0	-78.25	394.69	10.20	-68.05
C[N@@H+]1CCC2C(CCCN2C(=O)CCC2=CC=CC=C2C(=O)[O-])C1	REAL300004619351	0	50	0.0	-68.84	365.31	10.68	-58.16
C[N@H+]1CCC2C(CCCN2C(=O)CCC2=CC=CC=C2C(=O)[O-])C1	REAL300004619351	1	50	0.0	-68.53	364.93	10.69	-57.84
CC1=CC(C(=O)N2CCCC3C[N@H+](C)CCC32)=CC(C)=C1OCC(=O)[O-]	REAL300004619352	0	54	0.0	-74.59	402.60	10.94	-63.65
CC1=CC(C(=O)N2CCCC3C[N@@H+](C)CCC32)=CC(C)=C1OCC(=O)[O-]	REAL300004619352	1	54	0.0	-74.52	402.52	10.93	-63.59
C[N@@H+]1CCC2C(CCCN2C(=O)CC2=CC=CC(C(=O)[O-])=C2)C1	REAL300004619353	0	47	0.0	-76.60	344.83	9.67	-66.93
C[N@H+]1CCC2C(CCCN2C(=O)CC2=CC=CC(C(=O)[O-])=C2)C1	REAL300004619353	1	47	0.0	-79.32	344.85	9.68	-69.64
C[N@@H+]1CCC2C(CCCN2C(=O)C2CCCC(C(=O)[O-])C2)C1	REAL300004619354	0	50	0.0	-73.70	352.24	9.46	-64.24
C[N@H+]1CCC2C(CCCN2C(=O)C2CCCC(C(=O)[O-])C2)C1	REAL300004619354	1	50	0.0	-75.98	335.63	8.76	-67.22
C[N@@H+]1CCC2C(CCCN2C(=O)C2=CC=C(C(=O)[O-])N=C2)C1	REAL300004619355	0	43	0.0	-76.09	314.83	6.74	-69.35
C[N@H+]1CCC2C(CCCN2C(=O)C2=CC=C(C(=O)[O-])N=C2)C1	REAL300004619355	1	43	0.0	-77.31	316.16	6.89	-70.42
C[N@@H+]1CCC2C(CCCN2C(=O)C2=CC=C(C(=O)[O-])C=N2)C1	REAL300004619356	0	43	0.0	-66.56	322.26	8.19	-58.37
C[N@H+]1CCC2C(CCCN2C(=O)C2=CC=C(C(=O)[O-])C=N2)C1	REAL300004619356	1	43	0.0	-68.13	315.08	7.68	-60.45
C[N@@H+]1CCC2C(CCCN2C(=O)C2=CC=C(C(=O)[O-])C=C2F)C1	REAL300004619357	0	44	0.0	-71.78	335.49	9.21	-62.57
C[N@H+]1CCC2C(CCCN2C(=O)C2=CC=C(C(=O)[O-])C=C2F)C1	REAL300004619357	1	44	0.0	-72.61	326.63	8.72	-63.89
C[N@@H+]1CCC2C(CCCN2C(=O)C2=CN=C(C(=O)[O-])C=N2)C1	REAL300004619358	0	42	0.0	-68.82	317.82	6.33	-62.49
C[N@H+]1CCC2C(CCCN2C(=O)C2=CN=C(C(=O)[O-])C=N2)C1	REAL300004619358	1	42	0.0	-70.28	310.68	5.83	-64.45
C[N@@H+]1CCC2C(CCCN2C(=O)[C@H]2CC[C@H](C(=O)[O-])CC2)C1	REAL300004619359	0	50	0.0	-72.62	346.43	9.09	-63.53
C[N@H+]1CCC2C(CCCN2C(=O)[C@H]2CC[C@H](C(=O)[O-])CC2)C1	REAL300004619359	1	50	0.0	-70.90	351.59	9.46	-61.44
C[N@@H+]1CCC2C(CCCN2C(=O)C2CCC(C(=O)[O-])CC2)C1	REAL300004619360	0	50	0.0	-71.71	352.77	9.48	-62.23
C[N@H+]1CCC2C(CCCN2C(=O)C2CCC(C(=O)[O-])CC2)C1	REAL300004619360	1	50	0.0	-72.60	334.91	8.75	-63.85
C[N@@H+]1CCC2C(CCCN2C(=O)CC2=CC=C(C(=O)[O-])C=C2)C1	REAL300004619361	0	47	0.0	-78.32	352.52	10.13	-68.19
C[N@H+]1CCC2C(CCCN2C(=O)CC2=CC=C(C(=O)[O-])C=C2)C1	REAL300004619361	1	47	0.0	-78.36	352.45	10.14	-68.22
C[N@@H+]1CCC2C(CCCN2C(=O)CN2C=C(C(=O)[O-])N=N2)C1	REAL300004619362	0	43	0.0	-79.48	329.62	6.07	-73.41
C[N@H+]1CCC2C(CCCN2C(=O)CN2C=C(C(=O)[O-])N=N2)C1	REAL300004619362	1	43	0.0	-80.39	322.02	5.62	-74.77
CC1=NC(C(=O)N2CCCC3C[N@H+](C)CCC32)=CC=C1C(=O)[O-]	REAL300004619363	0	46	0.0	-66.87	339.28	8.63	-58.24
CC1=NC(C(=O)N2CCCC3C[N@@H+](C)CCC32)=CC=C1C(=O)[O-]	REAL300004619363	1	46	0.0	-69.61	334.75	8.25	-61.36
C[N@@H+]1CCC2C(CCCN2C(=O)C2=CC(Br)=CC(C(=O)[O-])=C2)C1	REAL300004619364	0	44	0.0	-66.32	348.74	9.68	-56.64
C[N@H+]1CCC2C(CCCN2C(=O)C2=CC(Br)=CC(C(=O)[O-])=C2)C1	REAL300004619364	1	44	0.0	-66.28	348.67	9.68	-56.60
C[N@@H+]1CCC2C(CCCN2C(=O)C2=CC=C(C(=O)[O-])C=C2)C1	REAL300004619365	0	44	0.0	-74.60	318.77	8.61	-65.99
C[N@H+]1CCC2C(CCCN2C(=O)C2=CC=C(C(=O)[O-])C=C2)C1	REAL300004619365	1	44	0.0	-74.56	319.91	8.65	-65.91
C[N@@H+]1CCC2C(CCCN2C(=O)C2=CC=CC(CC(=O)[O-])=C2)C1	REAL300004619366	0	47	0.0	-71.45	349.70	9.87	-61.58
C[N@H+]1CCC2C(CCCN2C(=O)C2=CC=CC(CC(=O)[O-])=C2)C1	REAL300004619366	1	47	0.0	-68.77	349.52	9.85	-58.92
C[N@@H+]1CCC2C(CCCN2C(=O)C2=C(CC(=O)[O-])OC=C2)C1	REAL300004619367	0	44	0.0	-68.72	329.12	8.13	-60.59
C[N@H+]1CCC2C(CCCN2C(=O)C2=C(CC(=O)[O-])OC=C2)C1	REAL300004619367	1	44	0.0	-67.80	322.72	7.70	-60.10
CC1=COC(CC(=O)[O-])=C1C(=O)N1CCCC2C[N@H+](C)CCC21	REAL300004619368	0	47	0.0	-60.56	347.40	8.65	-51.91
CC1=COC(CC(=O)[O-])=C1C(=O)N1CCCC2C[N@@H+](C)CCC21	REAL300004619368	1	47	0.0	-75.28	349.90	8.49	-66.79
C[N@@H+]1CCC2C(CCCN2C(=O)C2=CC(C(=O)[O-])=CC=N2)C1	REAL300004619369	0	43	0.0	-70.28	322.38	8.19	-62.09
C[N@H+]1CCC2C(CCCN2C(=O)C2=CC(C(=O)[O-])=CC=N2)C1	REAL300004619369	1	43	0.0	-71.24	315.24	7.71	-63.53
C[N@@H+]1CCC2C(CCCN2C(=O)CC2CCC(C(=O)[O-])CC2)C1	REAL300004619370	0	53	0.0	-74.83	364.96	9.96	-64.87
C[N@H+]1CCC2C(CCCN2C(=O)CC2CCC(C(=O)[O-])CC2)C1	REAL300004619370	1	53	0.0	-71.68	357.84	9.76	-61.92
C[N@@H+]1CCC2C(CCCN2C(=O)C2=CC=NC3=C(C(=O)[O-])C=NN32)C1	REAL300004619371	0	46	0.0	-86.91	356.14	8.12	-78.79
C[N@H+]1CCC2C(CCCN2C(=O)C2=CC=NC3=C(C(=O)[O-])C=NN32)C1	REAL300004619371	1	46	0.0	-88.14	348.41	7.66	-80.48
C[N@@H+]1CCC2C(CCCN2C(=O)C2=C(CC(=O)[O-])C3=CC=CC=C3N2)C1	REAL300004619372	0	51	0.0	-75.04	384.19	9.79	-65.25
C[N@H+]1CCC2C(CCCN2C(=O)C2=C(CC(=O)[O-])C3=CC=CC=C3N2)C1	REAL300004619372	1	51	0.0	-73.80	371.53	9.80	-64.00
C[N@@H+]1CCC2C(CCCN2C(=O)CC2CCCC3=CC=C(C(=O)[O-])C=C32)C1	REAL300004619373	0	57	0.0	-73.40	399.07	11.91	-61.49
C[N@H+]1CCC2C(CCCN2C(=O)CC2CCCC3=CC=C(C(=O)[O-])C=C32)C1	REAL300004619373	1	57	0.0	-73.06	406.79	12.37	-60.69
CC1=C(C(=O)N2CCCC3C[N@H+](C)CCC32)C=C(C(=O)[O-])O1	REAL300004619374	0	44	0.0	-72.08	330.20	8.36	-63.72
CC1=C(C(=O)N2CCCC3C[N@@H+](C)CCC32)C=C(C(=O)[O-])O1	REAL300004619374	1	44	0.0	-72.04	331.20	8.32	-63.72
CC1=C(C(=O)[O-])OC(C(=O)N2CCCC3C[N@H+](C)CCC32)=C1	REAL300004619375	0	44	0.0	-68.81	328.92	8.31	-60.50
CC1=C(C(=O)[O-])OC(C(=O)N2CCCC3C[N@@H+](C)CCC32)=C1	REAL300004619375	1	44	0.0	-70.09	321.29	7.87	-62.22
C[N@@H+]1CCC2C(CCCN2C(=O)CN2C=C(C(=O)[O-])C=N2)C1	REAL300004619376	0	44	0.0	-77.57	326.87	7.10	-70.47
C[N@H+]1CCC2C(CCCN2C(=O)CN2C=C(C(=O)[O-])C=N2)C1	REAL300004619376	1	44	0.0	-77.28	326.90	7.11	-70.17
C[N@@H+]1CCC2C(CCCN2C(=O)C2=CC=C(C=CC(=O)[O-])O2)C1	REAL300004619377	0	45	0.0	-70.27	344.42	9.07	-61.20
C[N@H+]1CCC2C(CCCN2C(=O)C2=CC=C(C=CC(=O)[O-])O2)C1	REAL300004619377	1	45	0.0	-71.30	336.45	8.50	-62.80
C[N@@H+]1CCC2C(CCCN2C(=O)C2=CC=C(OCC(=O)[O-])C=C2)C1	REAL300004619378	0	48	0.0	-73.23	349.78	8.90	-64.33
C[N@H+]1CCC2C(CCCN2C(=O)C2=CC=C(OCC(=O)[O-])C=C2)C1	REAL300004619378	1	48	0.0	-72.22	357.41	9.36	-62.86
C[N@@H+]1CCC2C(CCCN2C(=O)CCSCC(=O)[O-])C1	REAL300004619379	0	44	0.0	-68.88	337.61	8.64	-60.24
C[N@H+]1CCC2C(CCCN2C(=O)CCSCC(=O)[O-])C1	REAL300004619379	1	44	0.0	-69.96	330.08	8.18	-61.78
C[N@@H+]1CCC2C(CCCN2C(=O)C2=CC=C(C(=O)[O-])C=N2)C1	REAL300004619380	0	43	0.0	-66.56	322.26	8.19	-58.37
C[N@H+]1CCC2C(CCCN2C(=O)C2=CC=C(C(=O)[O-])C=N2)C1	REAL300004619380	1	43	0.0	-68.13	315.08	7.68	-60.45
CN1N=C(C(=O)[O-])C=C1C(=O)N1CCCC2C[N@H+](C)CCC21	REAL300004619381	0	44	0.0	-76.10	326.29	6.81	-69.29
CN1N=C(C(=O)[O-])C=C1C(=O)N1CCCC2C[N@@H+](C)CCC21	REAL300004619381	1	44	0.0	-77.48	318.80	6.35	-71.13
C[C@@H]1C[C@H](C(=O)N2CCCC3C[N@H+](C)CCC32)O[C@H]1C(=O)[O-]	REAL300004619382	0	48	0.0	-78.82	338.55	8.18	-70.64
C[C@@H]1C[C@H](C(=O)N2CCCC3C[N@@H+](C)CCC32)O[C@H]1C(=O)[O-]	REAL300004619382	1	48	0.0	-78.03	338.56	8.17	-69.86
C[N@@H+]1CCC2C(CCCN2C(=O)C2=CC=C(CC(=O)[O-])C=C2)C1	REAL300004619383	0	47	0.0	-72.20	340.95	9.38	-62.82
C[N@H+]1CCC2C(CCCN2C(=O)C2=CC=C(CC(=O)[O-])C=C2)C1	REAL300004619383	1	47	0.0	-70.61	341.41	9.40	-61.21
C[N@@H+]1CCC2C(CCCN2C(=O)C2=CC=C(C=CC(=O)[O-])C=C2)C1	REAL300004619384	0	48	0.0	-75.59	350.86	9.89	-65.70
C[N@H+]1CCC2C(CCCN2C(=O)C2=CC=C(C=CC(=O)[O-])C=C2)C1	REAL300004619384	1	48	0.0	-75.59	352.00	9.95	-65.64
C[N@@H+]1CCC2C(CCCN2C(=O)C=CC2=CC(C(=O)[O-])=CO2)C1	REAL300004619385	0	45	0.0	-73.52	338.05	8.42	-65.10
C[N@H+]1CCC2C(CCCN2C(=O)C=CC2=CC(C(=O)[O-])=CO2)C1	REAL300004619385	1	45	0.0	-73.44	338.06	8.42	-65.02
C[N@@H+]1CCC2C(CCCN2C(=O)COCC2=C(C(=O)[O-])N=CO2)C1	REAL300004619386	0	47	0.0	-81.07	352.93	4.63	-76.44
C[N@H+]1CCC2C(CCCN2C(=O)COCC2=C(C(=O)[O-])N=CO2)C1	REAL300004619386	1	47	0.0	-79.33	353.01	4.62	-74.71
C[N@@H+]1CCC2C(CCCN2C(=O)C=CC2=CC=C(C(=O)[O-])O2)C1	REAL300004619387	0	45	0.0	-73.07	339.61	8.76	-64.31
C[N@H+]1CCC2C(CCCN2C(=O)C=CC2=CC=C(C(=O)[O-])O2)C1	REAL300004619387	1	45	0.0	-73.10	339.61	8.77	-64.33
CC1=CC=C(C(=O)N2CCCC3C[N@H+](C)CCC32)C=C1C(=O)[O-]	REAL300004619388	0	47	0.0	-77.91	347.21	9.71	-68.20
CC1=CC=C(C(=O)N2CCCC3C[N@@H+](C)CCC32)C=C1C(=O)[O-]	REAL300004619388	1	47	0.0	-68.20	341.66	9.57	-58.63
C[N@@H+]1CCC2C(CCCN2C(=O)C2=CN=CC(C(=O)[O-])=C2)C1	REAL300004619389	0	43	0.0	-66.55	322.50	7.31	-59.24
C[N@H+]1CCC2C(CCCN2C(=O)C2=CN=CC(C(=O)[O-])=C2)C1	REAL300004619389	1	43	0.0	-67.64	314.87	6.85	-60.79
CC1=NC=C(C(=O)[O-])C=C1C(=O)N1CCCC2C[N@H+](C)CCC21	REAL300004619390	0	46	0.0	-68.44	341.78	7.94	-60.50
CC1=NC=C(C(=O)[O-])C=C1C(=O)N1CCCC2C[N@@H+](C)CCC21	REAL300004619390	1	46	0.0	-68.88	342.84	7.91	-60.97
C[N@@H+]1CCC2C(CCCN2C(=O)CN2C=CC(C(=O)[O-])=N2)C1	REAL300004619391	0	44	0.0	-85.35	333.89	7.57	-77.78
C[N@H+]1CCC2C(CCCN2C(=O)CN2C=CC(C(=O)[O-])=N2)C1	REAL300004619391	1	44	0.0	-83.55	333.87	7.58	-75.97
C[N@@H+]1CCC2C(CCCN2C(=O)CCCN2C=CC(C(=O)[O-])=N2)C1	REAL300004619392	0	50	0.0	-86.18	377.51	9.00	-77.18
C[N@H+]1CCC2C(CCCN2C(=O)CCCN2C=CC(C(=O)[O-])=N2)C1	REAL300004619392	1	50	0.0	-87.09	369.87	8.54	-78.55
C[N@@H+]1CCC2C(CCCN2C(=O)[C@H]2CC[C@@H](CCC(=O)[O-])O2)C1	REAL300004619393	0	51	0.0	-76.09	367.96	9.07	-67.02
C[N@H+]1CCC2C(CCCN2C(=O)[C@H]2CC[C@@H](CCC(=O)[O-])O2)C1	REAL300004619393	1	51	0.0	-76.78	360.88	8.63	-68.15
C[N@@H+]1CCC2C(CCCN2C(=O)CC[C@@H]2C[C@H](C(=O)[O-])CO2)C1	REAL300004619394	0	51	0.0	-69.29	362.34	7.82	-61.47
C[N@H+]1CCC2C(CCCN2C(=O)CC[C@@H]2C[C@H](C(=O)[O-])CO2)C1	REAL300004619394	1	51	0.0	-68.36	369.93	8.28	-60.08
CC1=C(C(=O)N2CCCC3C[N@H+](C)CCC32)OC(C(=O)[O-])=C1	REAL300004619395	0	44	0.0	-69.19	328.73	8.41	-60.78
CC1=C(C(=O)N2CCCC3C[N@@H+](C)CCC32)OC(C(=O)[O-])=C1	REAL300004619395	1	44	0.0	-70.48	321.07	7.96	-62.52
C[N@@H+]1CCC2C(CCCN2C(=O)[C@@H]2C3C=CC(CC3)[C@@H]2C(=O)[O-])C1	REAL300004619396	0	52	0.0	-62.53	342.62	10.09	-52.44
C[N@H+]1CCC2C(CCCN2C(=O)[C@@H]2C3C=CC(CC3)[C@@H]2C(=O)[O-])C1	REAL300004619396	1	52	0.0	-68.43	342.63	10.10	-58.33
C[N@@H+]1CCC2C(CCCN2C(=O)[C@H]2CCCC[C@H]2C(=O)[O-])C1	REAL300004619397	0	50	0.0	-70.04	340.61	9.52	-60.52
C[N@H+]1CCC2C(CCCN2C(=O)[C@H]2CCCC[C@H]2C(=O)[O-])C1	REAL300004619397	1	50	0.0	-65.10	332.21	9.26	-55.84
C[N@@H+]1CCC2C(CCCN2C(=O)C2=C(CC(=O)[O-])C3=CC=CC=C3N2)C1	REAL300004619399	0	51	0.0	-75.04	384.19	9.79	-65.25
C[N@H+]1CCC2C(CCCN2C(=O)C2=C(CC(=O)[O-])C3=CC=CC=C3N2)C1	REAL300004619399	1	51	0.0	-73.80	371.53	9.80	-64.00
C[N@@H+]1CCC2C(CCCN2C(=O)CN2C=C(C(=O)[O-])C3=CC=CC=C32)C1	REAL300004619400	0	51	0.0	-86.39	378.18	11.08	-75.31
C[N@H+]1CCC2C(CCCN2C(=O)CN2C=C(C(=O)[O-])C3=CC=CC=C32)C1	REAL300004619400	1	51	0.0	-88.55	378.13	11.07	-77.48
C[N@@H+]1CCC2C(CCCN2C(=O)C2CC3(CC3C(=O)[O-])C2)C1	REAL300004619401	0	48	0.0	-68.70	349.54	9.76	-58.94
C[N@H+]1CCC2C(CCCN2C(=O)C2CC3(CC3C(=O)[O-])C2)C1	REAL300004619401	1	48	0.0	-74.14	340.32	9.27	-64.87
CC(C)[C@@]1(C(=O)[O-])C[C@@H]1C(=O)N1CCCC2C[N@H+](C)CCC21	REAL300004619402	0	50	0.0	-72.08	350.81	9.90	-62.18
CC(C)[C@@]1(C(=O)[O-])C[C@@H]1C(=O)N1CCCC2C[N@@H+](C)CCC21	REAL300004619402	1	50	0.0	-70.95	358.41	10.35	-60.60
CC1=CC=C(C(=O)[O-])C=C1C(=O)N1CCCC2C[N@H+](C)CCC21	REAL300004619403	0	47	0.0	-72.27	346.65	9.79	-62.48
CC1=CC=C(C(=O)[O-])C=C1C(=O)N1CCCC2C[N@@H+](C)CCC21	REAL300004619403	1	47	0.0	-73.05	338.24	9.31	-63.74
CC1=C(C(=O)[O-])C=NC=C1C(=O)N1CCCC2C[N@H+](C)CCC21	REAL300004619404	0	46	0.0	-69.91	335.74	7.77	-62.14
CC1=C(C(=O)[O-])C=NC=C1C(=O)N1CCCC2C[N@@H+](C)CCC21	REAL300004619404	1	46	0.0	-70.97	327.74	7.30	-63.67
CC1=CC(C(=O)[O-])=CC=C1C(=O)N1CCCC2C[N@H+](C)CCC21	REAL300004619405	0	47	0.0	-74.79	346.61	9.77	-65.02
CC1=CC(C(=O)[O-])=CC=C1C(=O)N1CCCC2C[N@@H+](C)CCC21	REAL300004619405	1	47	0.0	-75.85	338.86	9.31	-66.54
C[N@@H+]1CCC2C(CCCN2C(=O)C2=CC=C(C(=O)[O-])C=C2Cl)C1	REAL300004619406	0	44	0.0	-71.33	344.09	9.63	-61.70
C[N@H+]1CCC2C(CCCN2C(=O)C2=CC=C(C(=O)[O-])C=C2Cl)C1	REAL300004619406	1	44	0.0	-72.15	335.31	9.12	-63.03
C[N@@H+]1CCC2C(CCCN2C(=O)C2CC3(CC(C(=O)[O-])C3)C2)C1	REAL300004619407	0	51	0.0	-71.96	367.52	10.26	-61.70
C[N@H+]1CCC2C(CCCN2C(=O)C2CC3(CC(C(=O)[O-])C3)C2)C1	REAL300004619407	1	51	0.0	-72.95	359.87	9.80	-63.15
COC1=CC(C(=O)[O-])=NC(C(=O)N2CCCC3C[N@H+](C)CCC32)=C1	REAL300004619408	0	47	0.0	-66.79	345.03	7.01	-59.78
COC1=CC(C(=O)[O-])=NC(C(=O)N2CCCC3C[N@@H+](C)CCC32)=C1	REAL300004619408	1	47	0.0	-65.68	352.62	7.46	-58.22
CN1C(C(=O)[O-])=CC=C1C(=O)N1CCCC2C[N@H+](C)CCC21	REAL300004619409	0	45	0.0	-73.21	326.81	8.33	-64.88
CN1C(C(=O)[O-])=CC=C1C(=O)N1CCCC2C[N@@H+](C)CCC21	REAL300004619409	1	45	0.0	-74.38	319.72	7.88	-66.50
C[N@@H+]1CCC2C(CCCN2C(=O)C2=CC=C(CCC(=O)[O-])C=C2)C1	REAL300004619410	0	50	0.0	-72.56	362.35	10.19	-62.37
C[N@H+]1CCC2C(CCCN2C(=O)C2=CC=C(CCC(=O)[O-])C=C2)C1	REAL300004619410	1	50	0.0	-72.20	362.81	10.20	-62.00
C[N@@H+]1CCC2C(CCCN2C(=O)C2CC3(C2)C(C(=O)[O-])C3(F)F)C1	REAL300004619411	0	48	0.0	-67.09	353.49	9.40	-57.69
C[N@H+]1CCC2C(CCCN2C(=O)C2CC3(C2)C(C(=O)[O-])C3(F)F)C1	REAL300004619411	1	48	0.0	-60.87	353.21	9.41	-51.46
C[N@@H+]1CCC2C(CCCN2C(=O)C2=CSC(C(=O)[O-])=N2)C1	REAL300004619412	0	40	0.0	-64.05	314.17	7.06	-56.99
C[N@H+]1CCC2C(CCCN2C(=O)C2=CSC(C(=O)[O-])=N2)C1	REAL300004619412	1	40	0.0	-65.13	306.49	6.61	-58.52
CC1=C(C(=O)N2CCCC3C[N@H+](C)CCC32)C=C(C(=O)[O-])S1	REAL300004619413	0	44	0.0	-71.74	338.76	8.97	-62.77
CC1=C(C(=O)N2CCCC3C[N@@H+](C)CCC32)C=C(C(=O)[O-])S1	REAL300004619413	1	44	0.0	-72.83	330.97	8.51	-64.32
C[N@@H+]1CCC2C(CCCN2C(=O)C2=CC3=C(SC(C(=O)[O-])=C3)S2)C1	REAL300004619414	0	44	0.0	-75.19	354.83	9.61	-65.58
C[N@H+]1CCC2C(CCCN2C(=O)C2=CC3=C(SC(C(=O)[O-])=C3)S2)C1	REAL300004619414	1	44	0.0	-75.42	348.01	9.23	-66.19
COC1=CC(C(=O)[O-])=C(Cl)C(C(=O)N2CCCC3C[N@H+](C)CCC32)=C1	REAL300004619415	0	48	0.0	-71.97	369.36	8.82	-63.15
COC1=CC(C(=O)[O-])=C(Cl)C(C(=O)N2CCCC3C[N@@H+](C)CCC32)=C1	REAL300004619415	1	48	0.0	-72.43	360.64	8.30	-64.13
C[N@@H+]1CCC2C(CCCN2C(=O)C2=CC3=C(C(=O)[O-])C=CC=C3S2)C1	REAL300004619416	0	47	0.0	-79.37	360.12	10.31	-69.06
C[N@H+]1CCC2C(CCCN2C(=O)C2=CC3=C(C(=O)[O-])C=CC=C3S2)C1	REAL300004619416	1	47	0.0	-78.42	353.31	9.93	-68.49
C[N@@H+]1CCC2C(CCCN2C(=O)CCC2=CC=CN=C2C(=O)[O-])C1	REAL300004619417	0	49	0.0	-73.05	361.38	8.93	-64.12
C[N@H+]1CCC2C(CCCN2C(=O)CCC2=CC=CN=C2C(=O)[O-])C1	REAL300004619417	1	49	0.0	-74.11	353.65	8.47	-65.64
C[N@@H+]1CCC2C(CCCN2C(=O)/C=C/C2=CC=C(C(=O)[O-])C=C2)C1	REAL300004619418	0	48	0.0	-76.01	361.16	10.63	-65.38
C[N@H+]1CCC2C(CCCN2C(=O)/C=C/C2=CC=C(C(=O)[O-])C=C2)C1	REAL300004619418	1	48	0.0	-77.00	353.62	10.18	-66.82
C[N@@H+]1CCC2C(CCCN2C(=O)C2=CC3=C(N2)C(C(=O)[O-])=CS3)C1	REAL300004619419	0	45	0.0	-70.07	349.74	8.64	-61.43
C[N@H+]1CCC2C(CCCN2C(=O)C2=CC3=C(N2)C(C(=O)[O-])=CS3)C1	REAL300004619419	1	45	0.0	-70.04	349.72	8.65	-61.39
C[N@@H+]1CCC2C(CCCN2C(=O)C2=CC3=C(C=C(C(=O)[O-])S3)N2)C1	REAL300004619420	0	45	0.0	-75.59	350.02	8.77	-66.82
C[N@H+]1CCC2C(CCCN2C(=O)C2=CC3=C(C=C(C(=O)[O-])S3)N2)C1	REAL300004619420	1	45	0.0	-76.62	342.36	8.31	-68.31
C[N@@H+]1CCC2C(CCCN2C(=O)C2=CC3=C(N2)C(C(=O)[O-])=CO3)C1	REAL300004619421	0	45	0.0	-70.71	341.08	7.77	-62.94
C[N@H+]1CCC2C(CCCN2C(=O)C2=CC3=C(N2)C(C(=O)[O-])=CO3)C1	REAL300004619421	1	45	0.0	-71.76	333.50	7.32	-64.44
CC1=C(C(=O)[O-])C=CC=C1C(=O)N1CCCC2C[N@H+](C)CCC21	REAL300004619422	0	47	0.0	-74.24	340.30	9.62	-64.62
CC1=C(C(=O)[O-])C=CC=C1C(=O)N1CCCC2C[N@@H+](C)CCC21	REAL300004619422	1	47	0.0	-75.26	332.26	9.17	-66.09
C[N@@H+]1CCC2C(CCCN2C(=O)C=CC2=CC=C(C(=O)[O-])N=C2)C1	REAL300004619423	0	47	0.0	-77.89	356.80	8.83	-69.06
C[N@H+]1CCC2C(CCCN2C(=O)C=CC2=CC=C(C(=O)[O-])N=C2)C1	REAL300004619423	1	47	0.0	-78.85	349.40	8.41	-70.44
C[N@@H+]1CCC2C(CCCN2C(=O)C2=CC(C(=O)[O-])=CS2)C1	REAL300004619424	0	41	0.0	-75.71	318.98	8.12	-67.59
C[N@H+]1CCC2C(CCCN2C(=O)C2=CC(C(=O)[O-])=CS2)C1	REAL300004619424	1	41	0.0	-76.92	311.29	7.68	-69.24
C[N@@H+]1CCC2C(CCCN2C(=O)[C@@H]2[C@H]3CC[C@H](O3)[C@@H]2C(=O)[O-])C1	REAL300004619425	0	49	0.0	-60.76	335.37	7.38	-53.38
C[N@H+]1CCC2C(CCCN2C(=O)[C@@H]2[C@H]3CC[C@H](O3)[C@@H]2C(=O)[O-])C1	REAL300004619425	1	49	0.0	-69.02	339.66	7.03	-61.99
C[N@@H+]1CCC2C(CCCN2C(=O)C2=CC=CC3=C(C(=O)[O-])C=CC=C23)C1	REAL300004619426	0	50	0.0	-78.06	366.48	11.19	-66.87
C[N@H+]1CCC2C(CCCN2C(=O)C2=CC=CC3=C(C(=O)[O-])C=CC=C23)C1	REAL300004619426	1	50	0.0	-79.06	359.10	10.72	-68.34
CC(C)[C@]1(C(=O)N2CCCC3C[N@H+](C)CCC32)C[C@H]1C(=O)[O-]	REAL300004619427	0	50	0.0	-70.67	346.19	9.69	-60.98
CC(C)[C@]1(C(=O)N2CCCC3C[N@@H+](C)CCC32)C[C@H]1C(=O)[O-]	REAL300004619427	1	50	0.0	-62.51	337.86	8.80	-53.71
CC1=CC(C(=O)[O-])=CC=C1CC(=O)N1CCCC2C[N@H+](C)CCC21	REAL300004619428	0	50	0.0	-80.38	361.52	10.14	-70.24
CC1=CC(C(=O)[O-])=CC=C1CC(=O)N1CCCC2C[N@@H+](C)CCC21	REAL300004619428	1	50	0.0	-80.77	361.47	10.13	-70.64
C[N@@H+]1CCC2C(CCCN2C(=O)CC2=CC(C(=O)[O-])=CS2)C1	REAL300004619429	0	44	0.0	-78.06	336.37	8.81	-69.25
C[N@H+]1CCC2C(CCCN2C(=O)CC2=CC(C(=O)[O-])=CS2)C1	REAL300004619429	1	44	0.0	-76.12	336.32	8.80	-67.32
C[N@@H+]1CCC2C(CCCN2C(=O)CC2=CC=C(C(=O)[O-])C(F)=C2)C1	REAL300004619430	0	47	0.0	-81.66	349.37	9.70	-71.96
C[N@H+]1CCC2C(CCCN2C(=O)CC2=CC=C(C(=O)[O-])C(F)=C2)C1	REAL300004619430	1	47	0.0	-82.03	349.35	9.70	-72.33
C[N@@H+]1CCC2C(CCCN2C(=O)C2=C3CCCCC3=C(C(=O)[O-])S2)C1	REAL300004619431	0	51	0.0	-73.83	377.23	10.65	-63.18
C[N@H+]1CCC2C(CCCN2C(=O)C2=C3CCCCC3=C(C(=O)[O-])S2)C1	REAL300004619431	1	51	0.0	-75.87	370.16	10.19	-65.68
CC[NH+](CC)CCCC1CCN(C(=O)C2=CC=C(C(=O)[O-])C=C2)CC1	REAL300004619432	0	55	0.0	-74.40	401.19	11.36	-63.04
CC[NH+](CC)CCCC1CCN(C(=O)C2=CC=CC(OCC(=O)[O-])=C2)CC1	REAL300004619433	0	59	0.0	-65.68	435.59	11.90	-53.78
CC[NH+](CC)CCCC1CCN(C(=O)C2=CC=CC(C(=O)[O-])=C2)CC1	REAL300004619434	0	55	0.0	-82.98	405.11	11.64	-71.34
CC[NH+](CC)CCCC1CCN(C(=O)C2=CC=C(C(=O)[O-])S2)CC1	REAL300004619435	0	52	0.0	-69.55	396.67	10.70	-58.85
CC[NH+](CC)CCCC1CCN(C(=O)C2=CC=CC(C(=O)[O-])=N2)CC1	REAL300004619436	0	54	0.0	-68.23	398.25	10.42	-57.81
CC[NH+](CC)CCCC1CCN(C(=O)CCC2=CC=C(C(=O)[O-])C=C2)CC1	REAL300004619437	0	61	0.0	-78.04	448.52	13.26	-64.78
CC[NH+](CC)CCCC1CCN(C(=O)C2=CC=NC(C(=O)[O-])=C2)CC1	REAL300004619438	0	54	0.0	-86.74	396.72	9.62	-77.12
CC[NH+](CC)CCCC1CCN(C(=O)C=CC2=CC=C(C(=O)[O-])C=C2)CC1	REAL300004619439	0	59	0.0	-77.63	439.73	13.21	-64.42
CC[NH+](CC)CCCC1CCN(C(=O)C2=CC(C(=O)[O-])=CC([N+](=O)[O-])=C2)CC1	REAL300004619440	0	57	0.0	-64.06	433.28	12.30	-51.76
CC[NH+](CC)CCCC1CCN(C(=O)C2=CC(C(=O)[O-])=CC([N+](=O)[O-])=C2)CC1	REAL300004619441	0	57	0.0	-64.06	433.28	12.30	-51.76
CC[NH+](CC)CCCC1CCN(C(=O)C2=CC=C(C(=O)[O-])O2)CC1	REAL300004619442	0	52	0.0	-62.91	386.09	10.11	-52.80
CC[NH+](CC)CCCC1CCN(C(=O)CCC2=CC=CC=C2C(=O)[O-])CC1	REAL300004619443	0	61	0.0	-74.63	443.78	13.28	-61.35
CC[NH+](CC)CCCC1CCN(C(=O)CC2=CC=CC(C(=O)[O-])=C2)CC1	REAL300004619444	0	58	0.0	-85.22	431.60	12.70	-72.52
CC[NH+](CC)CCCC1CCN(C(=O)C2(C(=O)[O-])CC2)CC1	REAL300004619445	0	52	0.0	-69.28	376.59	9.92	-59.36
CC[NH+](CC)CCCC1CCN(C(=O)C2(C(=O)[O-])CC2)CC1	REAL300004619446	0	52	0.0	-69.28	376.59	9.92	-59.36
CC[NH+](CC)CCCC1CCN(C(=O)C2CCCC(C(=O)[O-])C2)CC1	REAL300004619447	0	61	0.0	-82.66	423.24	11.63	-71.03
CC[NH+](CC)CCCC1CCN(C(=O)C2=CC=C(C(=O)[O-])N=C2)CC1	REAL300004619448	0	54	0.0	-72.89	395.39	9.48	-63.41
CC[NH+](CC)CCCC1CCN(C(=O)C2=CC=C(C(=O)[O-])C=N2)CC1	REAL300004619449	0	54	0.0	-64.34	400.75	10.73	-53.61
CC[NH+](CC)CCCC1CCN(C(=O)CC(C)(C)CC(=O)[O-])CC1	REAL300004619450	0	60	0.0	-73.81	416.08	11.46	-62.35
CC[NH+](CC)CCCC1CCN(C(=O)C2=CC=C(C(=O)[O-])C=C2F)CC1	REAL300004619451	0	55	0.0	-73.11	410.16	11.70	-61.41
CC[NH+](CC)CCCC1CCN(C(=O)C2=CN=C(C(=O)[O-])C=N2)CC1	REAL300004619452	0	53	0.0	-69.21	391.78	8.56	-60.65
CC[NH+](CC)CCCC1CCN(C(=O)[C@H]2CC[C@H](C(=O)[O-])CC2)CC1	REAL300004619453	0	61	0.0	-73.10	428.59	11.99	-61.11
CC[NH+](CC)CCCC1CCN(C(=O)C2CCC(C(=O)[O-])CC2)CC1	REAL300004619454	0	61	0.0	-74.37	426.01	11.77	-62.60
CC[NH+](CC)CCCC1CCN(C(=O)CC2=CC=C(C(=O)[O-])C=C2)CC1	REAL300004619455	0	58	0.0	-87.31	431.59	12.72	-74.59
CC[NH+](CC)CCCC1CCN(C(=O)CN2C=C(C(=O)[O-])N=N2)CC1	REAL300004619456	0	54	0.0	-89.69	408.73	8.66	-81.03
CC[NH+](CC)CCCC1CCN(C(=O)C2=CC=C(C(=O)[O-])C(C)=N2)CC1	REAL300004619457	0	57	0.0	-67.10	417.25	11.15	-55.95
CC[NH+](CC)CCCC1CCN(C(=O)C2=CC=C(C(=O)[O-])C=C2)CC1	REAL300004619458	0	55	0.0	-74.40	401.19	11.36	-63.04
CC[NH+](CC)CCCC1CCN(C(=O)[C@H]2CC[C@@H](C(=O)[O-])C2)CC1	REAL300004619459	0	58	0.0	-84.39	410.63	11.40	-72.99
CC[NH+](CC)CCCC1CCN(C(=O)C2=CC=CC(CC(=O)[O-])=C2)CC1	REAL300004619460	0	58	0.0	-78.70	421.73	12.12	-66.58
CC[NH+](CC)CCCC1CCN(C(=O)C2=C(CC(=O)[O-])OC=C2)CC1	REAL300004619461	0	55	0.0	-77.12	407.18	10.70	-66.42
CC[NH+](CC)CCCC1CCN(C(=O)C2=C(CC(=O)[O-])OC=C2C)CC1	REAL300004619462	0	58	0.0	-69.98	428.11	11.10	-58.88
CC[NH+](CC)CCCC1CCN(C(=O)C2=CC(C(=O)[O-])=CC=N2)CC1	REAL300004619463	0	54	0.0	-75.60	401.29	10.71	-64.89
CC[NH+](CC)CCCC1CCN(C(=O)C23CC(C(=O)[O-])(C2)C3)CC1	REAL300004619464	0	56	0.0	-73.24	405.02	11.37	-61.87
CC[NH+](CC)CCCC1CCN(C(=O)C2(C(=O)[O-])CCC2)CC1	REAL300004619465	0	55	0.0	-64.61	383.69	10.32	-54.29
CC[NH+](CC)CCCC1CCN(C(=O)C(C)(C)C(=O)[O-])CC1	REAL300004619466	0	54	0.0	-85.80	373.36	10.32	-75.48
CC[NH+](CC)CCCC1CCN(C(=O)CC2CCC(C(=O)[O-])CC2)CC1	REAL300004619467	0	64	0.0	-70.12	443.38	12.71	-57.41
CC[NH+](CC)CCCC1CCN(C(=O)C23CCC(C(=O)[O-])(CC2)C3)CC1	REAL300004619468	0	62	0.0	-82.14	428.89	11.82	-70.32
CC[NH+](CC)CCCC1CCN(C(=O)C23CCC(C(=O)[O-])(CC2)CC3)CC1	REAL300004619469	0	65	0.0	-75.12	440.34	12.29	-62.83
CC[NH+](CC)CCCC1CCN(C(=O)CC(C)(C)CC(=O)[O-])CC1	REAL300004619470	0	60	0.0	-73.81	416.08	11.46	-62.35
CC[NH+](CC)CCCC1CCN(C(=O)CCCC(=O)[O-])CC1	REAL300004619471	0	54	0.0	-78.01	393.73	10.63	-67.38
CC[NH+](CC)CCCC1CCN(C(=O)CC(C)CC(=O)[O-])CC1	REAL300004619472	0	57	0.0	-76.37	406.33	11.10	-65.27
CC[NH+](CC)CCCC1CCN(C(=O)C2=CC=NC3=C(C(=O)[O-])C=NN32)CC1	REAL300004619473	0	57	0.0	-88.75	430.42	10.40	-78.35
CC[NH+](CC)CCCC1CCN(C(=O)C2=C(CC(=O)[O-])C3=CC=CC=C3N2)CC1	REAL300004619474	0	62	0.0	-83.74	458.78	12.05	-71.69
CC[NH+](CC)CCCC1CCN(C(=O)C2=NOC(C(=O)[O-])=C2)CC1	REAL300004619475	0	51	0.0	-64.74	383.86	9.80	-54.94
CC[NH+](CC)CCCC1CCN(C(=O)C2(C(=O)[O-])CCCC2)CC1	REAL300004619476	0	58	0.0	-67.43	401.72	11.07	-56.36
CC[NH+](CC)CCCC1CCN(C(=O)C2=C(C)OC(C(=O)[O-])=C2)CC1	REAL300004619477	0	55	0.0	-70.01	409.42	10.73	-59.28
CC[NH+](CC)CCCC1CCN(C(=O)C2=CC(C)=C(C(=O)[O-])O2)CC1	REAL300004619478	0	55	0.0	-62.18	403.64	10.59	-51.59
CC[NH+](CC)CCCC1CCN(C(=O)CN2C=C(C(=O)[O-])C=N2)CC1	REAL300004619479	0	55	0.0	-86.07	409.17	9.87	-76.20
CC[NH+](CC)CCCC1CCN(C(=O)C2=CC=C(C=CC(=O)[O-])O2)CC1	REAL300004619480	0	56	0.0	-63.56	423.56	11.61	-51.95
CC[NH+](CC)CCCC1CCN(C(=O)C2(C(=O)[O-])CC3(CCC3)C2)CC1	REAL300004619481	0	62	0.0	-64.38	427.97	12.01	-52.37
CC[NH+](CC)CCCC1CCN(C(=O)C2=CC=C(OCC(=O)[O-])C=C2)CC1	REAL300004619482	0	59	0.0	-73.81	431.76	11.66	-62.15
CC[NH+](CC)CCCC1CCN(C(=O)CCSCC(=O)[O-])CC1	REAL300004619483	0	55	0.0	-72.09	416.75	11.22	-60.87
CC[NH+](CC)CCCC1CCN(C(=O)C2=CC=C(C(=O)[O-])C=N2)CC1	REAL300004619484	0	54	0.0	-64.34	400.75	10.73	-53.61
CC[NH+](CC)CCCC1CCN(C(=O)COCC(=O)[O-])CC1	REAL300004619485	0	52	0.0	-81.35	381.39	9.64	-71.71
CC[NH+](CC)CCCC1CCN(C(=O)C2=CC(C(=O)[O-])=NN2C)CC1	REAL300004619486	0	55	0.0	-71.55	406.49	9.36	-62.19
CC[NH+](CC)CCCC1CCN(C(=O)[C@H]2C[C@@H](C)[C@H](C(=O)[O-])O2)CC1	REAL300004619487	0	59	0.0	-84.59	420.86	11.11	-73.48
CC[NH+](CC)CCCC1CCN(C(=O)C(C)(C)CCC(=O)[O-])CC1	REAL300004619488	0	60	0.0	-83.87	411.23	10.72	-73.15
CC[NH+](CC)CCCC1CCN(C(=O)C2=CC=C(CC(=O)[O-])C=C2)CC1	REAL300004619489	0	58	0.0	-68.01	426.67	12.41	-55.60
CC[NH+](CC)CCCC1CCN(C(=O)C2=CC=C(C=CC(=O)[O-])C=C2)CC1	REAL300004619490	0	59	0.0	-74.19	436.59	12.91	-61.28
CC[NH+](CC)CCCC1CCN(C(=O)C=CC2=CC(C(=O)[O-])=CO2)CC1	REAL300004619491	0	56	0.0	-75.85	424.15	11.43	-64.42
CC[NH+](CC)CCCC1CCN(C(=O)C2=CC=CC=C2CCC(=O)[O-])CC1	REAL300004619492	0	61	0.0	-84.69	440.14	12.87	-71.82
CC[NH+](CC)CCCC1CCN(C(=O)COCC2=C(C(=O)[O-])N=CO2)CC1	REAL300004619493	0	58	0.0	-87.36	439.73	7.79	-79.57
CC[NH+](CC)CCCC1CCN(C(=O)C=CC2=CC=C(C(=O)[O-])O2)CC1	REAL300004619494	0	56	0.0	-68.94	425.72	11.79	-57.15
CC[NH+](CC)CCCC1CCN(C(=O)[C@H]2CC[C@@H](C(=O)[O-])C2)CC1	REAL300004619495	0	58	0.0	-84.39	410.63	11.40	-72.99
CC[NH+](CC)CCCC1CCN(C(=O)C2=CC=C(C)C(C(=O)[O-])=C2)CC1	REAL300004619496	0	58	0.0	-83.29	422.35	12.20	-71.09
CC[NH+](CC)CCCC1CCN(C(=O)C2=CN=CC(C(=O)[O-])=C2)CC1	REAL300004619497	0	54	0.0	-62.09	395.81	9.58	-52.51
CC[NH+](CC)CCCC1CCN(C(=O)C2=CC(C(=O)[O-])=CN=C2C)CC1	REAL300004619498	0	57	0.0	-65.06	415.63	10.20	-54.86
CC[NH+](CC)CCCC1CCN(C(=O)CN2C=CC(C(=O)[O-])=N2)CC1	REAL300004619499	0	55	0.0	-99.83	408.53	9.89	-89.94
CC[NH+](CC)CCCC1CCN(C(=O)CCCN2C=CC(C(=O)[O-])=N2)CC1	REAL300004619500	0	61	0.0	-98.89	456.65	11.58	-87.31
CC[NH+](CC)CCCC1CCN(C(=O)[C@H]2CC[C@H]2C(=O)[O-])CC1	REAL300004619501	0	55	0.0	-65.80	389.17	10.69	-55.11
CC[NH+](CC)CCCC1CCN(C(=O)[C@H]2CC[C@@H](CCC(=O)[O-])O2)CC1	REAL300004619502	0	62	0.0	-87.58	442.56	11.53	-76.05
CC[NH+](CC)CCCC1CCN(C(=O)CC[C@@H]2C[C@H](C(=O)[O-])CO2)CC1	REAL300004619503	0	62	0.0	-76.99	449.08	10.86	-66.13
CC[NH+](CC)CCCC1CCN(C(=O)[C@H]2CC[C@H]2C(=O)[O-])CC1	REAL300004619504	0	55	0.0	-65.80	389.17	10.69	-55.11
CC[NH+](CC)CCCC1CCN(C(=O)[C@H]2C[C@H]2C(=O)[O-])CC1	REAL300004619505	0	52	0.0	-71.95	380.39	10.36	-61.59
CC[NH+](CC)CCCC1CCN(C(=O)C2=C(C)C=C(C(=O)[O-])O2)CC1	REAL300004619506	0	55	0.0	-62.51	407.45	10.95	-51.56
CC[NH+](CC)CCCC1CCN(C(=O)[C@@H]2C3C=CC(CC3)[C@@H]2C(=O)[O-])CC1	REAL300004619507	0	63	0.0	-83.56	425.15	12.99	-70.57
CCC(C(=O)[O-])C(=O)N1CCC(CCC[NH+](CC)CC)CC1	REAL300004619508	0	54	0.0	-65.71	387.42	10.25	-55.46
CC[NH+](CC)CCCC1CCN(C(=O)C(C(=O)[O-])C(C)C)CC1	REAL300004619509	0	57	0.0	-68.51	399.07	10.57	-57.94
CC[NH+](CC)CCCC1CCN(C(=O)[C@H]2CCCC[C@H]2C(=O)[O-])CC1	REAL300004619510	0	61	0.0	-80.09	414.20	12.19	-67.90
CC[NH+](CC)CCCC1CCN(C(=O)[C@@H]2C[C@H]2C(=O)[O-])CC1	REAL300004619512	0	52	0.0	-72.96	382.47	10.52	-62.44
CC[NH+](CC)CCCC1CCN(C(=O)C2(C(=O)[O-])CC2C2=CC=CC=C2)CC1	REAL300004619513	0	62	0.0	-66.81	443.78	13.24	-53.57
CC[NH+](CC)CCCC1CCN(C(=O)C2=C(CC(=O)[O-])C3=CC=CC=C3N2)CC1	REAL300004619514	0	62	0.0	-83.74	458.78	12.05	-71.69
CC[NH+](CC)CCCC1CCN(C(=O)CN2C=C(C(=O)[O-])C3=CC=CC=C32)CC1	REAL300004619515	0	62	0.0	-96.98	460.48	13.85	-83.13
CC[NH+](CC)CCCC1CCN(C(=O)C2CC3(CC3C(=O)[O-])C2)CC1	REAL300004619516	0	59	0.0	-83.58	428.31	12.30	-71.28
CC[NH+](CC)CCCC1CCN(C(=O)[C@H]2C[C@@H](C(=O)[O-])C2)CC1	REAL300004619517	0	55	0.0	-81.83	393.74	10.69	-71.14
CC[NH+](CC)CCCC1CCN(C(=O)[C@H]2C[C@]2(C(=O)[O-])C(C)C)CC1	REAL300004619518	0	61	0.0	-93.03	431.37	12.90	-80.13
CC[NH+](CC)CCCC1CCN(C(=O)C2=CC(C(=O)[O-])=CC=C2C)CC1	REAL300004619519	0	58	0.0	-68.97	425.25	12.26	-56.71
CC[NH+](CC)CCCC1CCN(C(=O)C2CC(C)(C(=O)[O-])C2)CC1	REAL300004619520	0	58	0.0	-81.44	416.14	11.42	-70.02
CC[NH+](CC)CCCC1CCN(C(=O)C2=C(C(=O)[O-])SC=C2)CC1	REAL300004619521	0	52	0.0	-84.49	394.56	11.64	-72.85
CC[NH+](CC)CCCC1CCN(C(=O)C2=CC(C(=O)[O-])=NN2)CC1	REAL300004619522	0	52	0.0	-78.63	382.80	8.21	-70.42
CC[NH+](CC)CCCC1CCN(C(=O)C2=CN=CC(C(=O)[O-])=C2C)CC1	REAL300004619523	0	57	0.0	-71.58	410.59	10.08	-61.50
CCCC(C(=O)[O-])C(=O)N1CCC(CCC[NH+](CC)CC)CC1	REAL300004619524	0	57	0.0	-68.71	404.49	10.76	-57.95
CC[NH+](CC)CCCC1CCN(C(=O)C2=CC=C(C(=O)[O-])C=C2C)CC1	REAL300004619525	0	58	0.0	-74.23	424.56	12.32	-61.91
CC[NH+](CC)CCCC1CCN(C(=O)C2=CC=C(C(=O)[O-])C=C2Cl)CC1	REAL300004619526	0	55	0.0	-71.44	418.51	12.11	-59.33
CC[NH+](CC)CCCC1CCN(C(=O)C2CC3(CC(C(=O)[O-])C3)C2)CC1	REAL300004619527	0	62	0.0	-77.87	442.82	12.56	-65.31
CC[NH+](CC)CCCC1CCN(C(=O)C2=CC(OC)=CC(C(=O)[O-])=N2)CC1	REAL300004619528	0	58	0.0	-65.86	431.61	10.00	-55.86
CC[NH+](CC)CCCC1CCN(C(=O)C2=CC=C(C(=O)[O-])N2C)CC1	REAL300004619529	0	56	0.0	-75.11	401.55	10.64	-64.47
CC[NH+](CC)CCCC1CCN(C(=O)C2(C(=O)[O-])CC=CC2)CC1	REAL300004619530	0	56	0.0	-61.61	387.99	10.67	-50.94
CC[NH+](CC)CCCC1CCN(C(=O)C2=CC=C(CCC(=O)[O-])C=C2)CC1	REAL300004619531	0	61	0.0	-72.69	444.33	12.95	-59.74
CC[NH+](CC)CCCC1CCN(C(=O)C2=C(C(=O)[O-])C(C)=NN2)CC1	REAL300004619532	0	55	0.0	-82.22	401.98	9.77	-72.45
CC[NH+](CC)CCCC1CCN(C(=O)C2=NNC(C)=C2C(=O)[O-])CC1	REAL300004619532	1	55	0.0	-84.24	401.79	10.20	-74.04
CC[NH+](CC)CCCC1CCN(C(=O)CC2(CC(=O)[O-])CC2)CC1	REAL300004619533	0	58	0.0	-67.52	416.55	11.67	-55.85
CC[NH+](CC)CCCC1CCN(C(=O)C2CC3(C2)C(C(=O)[O-])C3(F)F)CC1	REAL300004619534	0	59	0.0	-74.82	436.10	12.23	-62.59
CC[NH+](CC)CCCC1CCN(C(=O)C2=CSC(C(=O)[O-])=N2)CC1	REAL300004619535	0	51	0.0	-56.73	393.47	9.61	-47.12
CC[NH+](CC)CCCC1CCN(C(=O)C(OC)C(=O)[O-])CC1	REAL300004619536	0	52	0.0	-71.20	374.89	9.11	-62.09
CC[NH+](CC)CCCC1CCN(C(=O)[C@@]2(C)C[C@H]2C(=O)[O-])CC1	REAL300004619537	0	55	0.0	-72.44	395.77	10.72	-61.72
CC[NH+](CC)CCCC1CCN(C(=O)C2=C(C)SC(C(=O)[O-])=C2)CC1	REAL300004619538	0	55	0.0	-65.86	415.32	11.50	-54.36
CC[NH+](CC)CCCC1CCN(C(=O)C2=C(F)C=CC(C(=O)[O-])=C2C)CC1	REAL300004619539	0	58	0.0	-65.64	430.97	12.31	-53.33
CC[NH+](CC)CCCC1CCN(C(=O)CCC2=CC=CN=C2C(=O)[O-])CC1	REAL300004619540	0	60	0.0	-83.08	440.10	11.49	-71.59
CC[NH+](CC)CCCC1CCN(C(=O)C23CC(C(=O)[O-])(C2)CO3)CC1	REAL300004619541	0	57	0.0	-70.76	410.62	9.52	-61.24
CC[NH+](CC)CCCC1CCN(C(=O)/C=C/C2=CC=C(C(=O)[O-])C=C2)CC1	REAL300004619542	0	59	0.0	-78.16	435.98	12.95	-65.21
CC[NH+](CC)CCCC1CCN(C(=O)C2(C(=O)[O-])CC2C)CC1	REAL300004619543	0	55	0.0	-65.27	390.98	10.54	-54.73
CC[NH+](CC)CCCC1CCN(C(=O)C2(C(=O)[O-])CC3(CCC3)C2)CC1	REAL300004619544	0	62	0.0	-64.38	427.97	12.01	-52.37
CC[NH+](CC)CCCC1CCN(C(=O)C2=C(C(=O)[O-])C=NN2C)CC1	REAL300004619545	0	55	0.0	-81.36	409.05	9.05	-72.31
CC[NH+](CC)CCCC1CCN(C(=O)C2=CC3=C(N2)C(C(=O)[O-])=CS3)CC1	REAL300004619546	0	56	0.0	-70.11	425.49	10.91	-59.20
CC[NH+](CC)CCCC1CCN(C(=O)C2=CC3=C(C=C(C(=O)[O-])S3)N2)CC1	REAL300004619547	0	56	0.0	-73.48	424.37	11.09	-62.39
CC[NH+](CC)CCCC1CCN(C(=O)C2=CC3=C(N2)C(C(=O)[O-])=CO3)CC1	REAL300004619548	0	56	0.0	-65.63	415.48	10.10	-55.53
CC[NH+](CC)CCCC1CCN(C(=O)C2=CC=CC(C(=O)[O-])=C2C)CC1	REAL300004619549	0	58	0.0	-77.18	420.11	12.12	-65.06
CC[NH+](CC)CCCC1CCN(C(=O)C=CC2=CC=C(C(=O)[O-])N=C2)CC1	REAL300004619550	0	58	0.0	-79.15	431.77	11.17	-67.98
C=C1CCC1(C(=O)[O-])C(=O)N1CCC(CCC[NH+](CC)CC)CC1	REAL300004619551	0	56	0.0	-67.68	399.29	10.84	-56.84
CC[NH+](CC)CCCC1CCN(C(=O)C2=CC(C(=O)[O-])=CS2)CC1	REAL300004619552	0	52	0.0	-79.05	397.92	10.70	-68.35
CC[NH+](CC)CCCC1CCN(C(=O)[C@@H]2[C@H]3CC[C@H](O3)[C@@H]2C(=O)[O-])CC1	REAL300004619553	0	60	0.0	-82.22	426.25	10.13	-72.09
CC[NH+](CC)CCCC1CCN(C(=O)C2=CC=CC3=C(C(=O)[O-])C=CC=C23)CC1	REAL300004619554	0	61	0.0	-76.15	445.48	13.73	-62.42
CC[NH+](CC)CCCC1CCN(C(=O)[C@@]2(C(C)C)C[C@H]2C(=O)[O-])CC1	REAL300004619555	0	61	0.0	-72.30	425.22	11.37	-60.93
CC[NH+](CC)CCCC1CCN(C(=O)CC2=CC=C(C(=O)[O-])C=C2C)CC1	REAL300004619556	0	61	0.0	-88.96	443.83	12.91	-76.05
CC[NH+](CC)CCCC1CCN(C(=O)CC2=CC(C(=O)[O-])=CS2)CC1	REAL300004619557	0	55	0.0	-84.85	418.64	11.59	-73.26
CC[NH+](CC)CCCC1CCN(C(=O)CC2=CC=C(C(=O)[O-])C(F)=C2)CC1	REAL300004619558	0	58	0.0	-90.38	431.67	12.47	-77.91
CC[NH+](CC)CCCC1CCN(C(=O)[C@H]2[C@@H](C(=O)[O-])C2(C)C)CC1	REAL300004619559	0	58	0.0	-80.87	408.36	11.27	-69.60
CC[NH+](CC)CCCC1CCN(C(=O)C23CCC(C(=O)[O-])(CC2)CC3)CC1	REAL300004619560	0	65	0.0	-75.12	440.34	12.29	-62.83
O=C([O-])C1CCC[N@H+](CC(=O)N2CC=C(C3=CC=CC=C3)C2)C1	REAL300004619604	0	45	0.0	-45.27	347.55	9.89	-35.38
O=C([O-])C1CCC[N@@H+](CC(=O)N2CC=C(C3=CC=CC=C3)C2)C1	REAL300004619604	1	45	0.0	-48.63	355.02	10.34	-38.29
CN(CC1=NC=C(Cl)N1C)C(=O)C[N@@H+]1CCCC(C(=O)[O-])C1	REAL300004619707	0	43	0.0	-44.95	342.13	8.28	-36.67
CN(CC1=NC=C(Cl)N1C)C(=O)C[N@H+]1CCCC(C(=O)[O-])C1	REAL300004619707	1	43	0.0	-52.26	348.38	8.15	-44.11
O=C([O-])C1CCC[N@@H+](CC(=O)N2CCCCC2C2CCCCC2O)C1	REAL300004619815	0	57	0.0	-46.36	372.00	7.02	-39.34
O=C([O-])C1CCC[N@H+](CC(=O)N2CCCCC2C2CCCCC2O)C1	REAL300004619815	1	57	0.0	-47.46	385.89	8.37	-39.09
O=C([O-])C1CCC[N@@H+](CC(=O)N2CCC(CO)(C3=CC=CC=C3)C2)C1	REAL300004619934	0	51	0.0	-50.00	381.28	7.50	-42.50
O=C([O-])C1CCC[N@H+](CC(=O)N2CCC(CO)(C3=CC=CC=C3)C2)C1	REAL300004619934	1	51	0.0	-46.61	376.83	6.79	-39.82
O=C([O-])C1=CC=C(C(=O)N2CC[NH+](C3CC4CCC3C4)CC2)C=C1	REAL300004619986	0	48	0.0	-73.09	351.87	10.33	-62.76
O=C([O-])COC1=CC=CC(C(=O)N2CC[NH+](C3CC4CCC3C4)CC2)=C1	REAL300004619987	0	52	0.0	-81.87	380.37	10.52	-71.35
O=C([O-])C1=CC=CC(C(=O)N2CC[NH+](C3CC4CCC3C4)CC2)=C1	REAL300004619988	0	48	0.0	-84.31	348.89	10.23	-74.08
O=C([O-])C1=CC=C(C(=O)N2CC[NH+](C3CC4CCC3C4)CC2)S1	REAL300004619989	0	45	0.0	-67.70	343.77	9.48	-58.22
O=C([O-])C1=CC=CC(C(=O)N2CC[NH+](C3CC4CCC3C4)CC2)=N1	REAL300004619990	0	47	0.0	-52.89	346.84	9.39	-43.50
CC(SC1=CC=CC=C1C(=O)N1CC[NH+](C2CC3CCC2C3)CC1)C(=O)[O-]	REAL300004619991	0	55	0.0	-77.50	407.51	12.08	-65.42
O=C([O-])C1=CC=C(CCC(=O)N2CC[NH+](C3CC4CCC3C4)CC2)C=C1	REAL300004619992	0	54	0.0	-79.42	397.52	12.19	-67.23
O=C([O-])C1=CC(C(=O)N2CC[NH+](C3CC4CCC3C4)CC2)=CC=N1	REAL300004619993	0	47	0.0	-83.07	347.65	8.57	-74.50
O=C([O-])C1=CC=C(C=CC(=O)N2CC[NH+](C3CC4CCC3C4)CC2)C=C1	REAL300004619994	0	52	0.0	-80.12	384.85	11.85	-68.27
O=C([O-])C1=CC(C(=O)N2CC[NH+](C3CC4CCC3C4)CC2)=CC([N+](=O)[O-])=C1	REAL300004619995	0	50	0.0	-72.91	380.07	10.99	-61.92
O=C([O-])C1=CC(C(=O)N2CC[NH+](C3CC4CCC3C4)CC2)=CC([N+](=O)[O-])=C1	REAL300004619996	0	50	0.0	-72.91	380.07	10.99	-61.92
O=C([O-])C1=NN(C2=CC=CC=C2)C(C(=O)N2CC[NH+](C3CC4CCC3C4)CC2)=C1	REAL300004619997	0	55	0.0	-72.00	405.99	11.41	-60.59
O=C([O-])C1=CC=C(C(=O)N2CC[NH+](C3CC4CCC3C4)CC2)O1	REAL300004619998	0	45	0.0	-58.86	335.26	9.07	-49.79
O=C([O-])C1=CC=CC=C1CCC(=O)N1CC[NH+](C2CC3CCC2C3)CC1	REAL300004619999	0	54	0.0	-65.33	388.91	11.93	-53.40
CC1=CC(C(=O)N2CC[NH+](C3CC4CCC3C4)CC2)=CC(C)=C1OCC(=O)[O-]	REAL300004620000	0	58	0.0	-76.51	426.73	12.14	-64.37
O=C([O-])C1=CC=CC(CC(=O)N2CC[NH+](C3CC4CCC3C4)CC2)=C1	REAL300004620001	0	51	0.0	-86.42	376.31	11.34	-75.08
O=C([O-])C1CCCC(C(=O)N2CC[NH+](C3CC4CCC3C4)CC2)C1	REAL300004620002	0	54	0.0	-81.94	376.22	10.74	-71.20
O=C([O-])C1=CC=C(C(=O)N2CC[NH+](C3CC4CCC3C4)CC2)C=N1	REAL300004620003	0	47	0.0	-77.07	347.59	8.56	-68.51
O=C([O-])C1=CC=C(C(=O)N2CC[NH+](C3CC4CCC3C4)CC2)N=C1	REAL300004620004	0	47	0.0	-62.22	346.14	9.42	-52.80
CC(C)(CC(=O)[O-])CC(=O)N1CC[NH+](C2CC3CCC2C3)CC1	REAL300004620005	0	53	0.0	-74.07	360.80	10.10	-63.97
O=C([O-])C1=CC=C(C(=O)N2CC[NH+](C3CC4CCC3C4)CC2)C(F)=C1	REAL300004620006	0	48	0.0	-72.40	357.98	10.39	-62.01
O=C([O-])C1=CN=C(C(=O)N2CC[NH+](C3CC4CCC3C4)CC2)C=N1	REAL300004620007	0	46	0.0	-65.45	341.28	7.56	-57.89
O=C([O-])[C@H]1CC[C@H](C(=O)N2CC[NH+](C3CC4CCC3C4)CC2)CC1	REAL300004620008	0	54	0.0	-73.76	376.07	10.73	-63.03
O=C([O-])C1CCC(C(=O)N2CC[NH+](C3CC4CCC3C4)CC2)CC1	REAL300004620009	0	54	0.0	-82.48	365.94	10.46	-72.02
O=C([O-])C1=CC=C(CC(=O)N2CC[NH+](C3CC4CCC3C4)CC2)C=C1	REAL300004620010	0	51	0.0	-88.81	376.09	11.38	-77.43
O=C([O-])C1=CN(CC(=O)N2CC[NH+](C3CC4CCC3C4)CC2)N=N1	REAL300004620011	0	47	0.0	-90.25	353.23	7.28	-82.97
CC1=NC(C(=O)N2CC[NH+](C3CC4CCC3C4)CC2)=CC=C1C(=O)[O-]	REAL300004620012	0	50	0.0	-64.72	366.64	10.01	-54.71
O=C([O-])C1=CC=C(C(=O)N2CC[NH+](C3CC4CCC3C4)CC2)C=C1	REAL300004620013	0	48	0.0	-73.09	351.87	10.33	-62.76
O=C([O-])[C@@H]1CC[C@H](C(=O)N2CC[NH+](C3CC4CCC3C4)CC2)C1	REAL300004620014	0	51	0.0	-82.68	356.09	10.03	-72.65
O=C([O-])CC1=CC=CC(C(=O)N2CC[NH+](C3CC4CCC3C4)CC2)=C1	REAL300004620015	0	51	0.0	-79.95	371.46	11.01	-68.94
O=C([O-])CC1=C(C(=O)N2CC[NH+](C3CC4CCC3C4)CC2)C=CO1	REAL300004620016	0	48	0.0	-63.90	353.94	9.37	-54.53
CC1=COC(CC(=O)[O-])=C1C(=O)N1CC[NH+](C2CC3CCC2C3)CC1	REAL300004620017	0	51	0.0	-44.88	371.90	9.86	-35.02
O=C([O-])C1=CC=NC(C(=O)N2CC[NH+](C3CC4CCC3C4)CC2)=C1	REAL300004620018	0	47	0.0	-71.93	346.20	9.41	-62.52
O=C([O-])C12CC(C(=O)N3CC[NH+](C4CC5CCC4C5)CC3)(C1)C2	REAL300004620019	0	49	0.0	-72.59	349.61	10.00	-62.59
O=C([O-])C1(C(=O)N2CC[NH+](C3CC4CCC3C4)CC2)CCC1	REAL300004620020	0	48	0.0	-51.41	332.46	9.20	-42.21
O=C([O-])C1CCC(CC(=O)N2CC[NH+](C3CC4CCC3C4)CC2)CC1	REAL300004620021	0	57	0.0	-69.58	388.08	11.34	-58.24
O=C([O-])C12CCC(C(=O)N3CC[NH+](C4CC5CCC4C5)CC3)(CC1)C2	REAL300004620022	0	55	0.0	-83.85	374.95	10.87	-72.98
O=C([O-])C12CCC(C(=O)N3CC[NH+](C4CC5CCC4C5)CC3)(CC1)CC2	REAL300004620023	0	58	0.0	-78.10	386.44	10.96	-67.14
CC(C)(CC(=O)[O-])CC(=O)N1CC[NH+](C2CC3CCC2C3)CC1	REAL300004620024	0	53	0.0	-74.07	360.80	10.10	-63.97
CC(CC(=O)[O-])CC(=O)N1CC[NH+](C2CC3CCC2C3)CC1	REAL300004620025	0	50	0.0	-76.33	351.05	9.73	-66.60
O=C([O-])C1=C2N=CC=C(C(=O)N3CC[NH+](C4CC5CCC4C5)CC3)N2N=C1	REAL300004620026	0	50	0.0	-86.74	379.77	9.33	-77.41
O=C([O-])CC1=C(C(=O)N2CC[NH+](C3CC4CCC3C4)CC2)NC2=CC=CC=C21	REAL300004620027	0	55	0.0	-71.60	405.58	10.92	-60.68
O=C([O-])C1=CC(C(=O)N2CC[NH+](C3CC4CCC3C4)CC2)=NO1	REAL300004620028	0	44	0.0	-62.23	329.69	8.50	-53.73
O=C([O-])C1(C(=O)N2CC[NH+](C3CC4CCC3C4)CC2)CCCC1	REAL300004620029	0	51	0.0	-47.80	345.01	9.65	-38.15
O=C([O-])C1=CC=C2CCCC(CC(=O)N3CC[NH+](C4CC5CCC4C5)CC3)C2=C1	REAL300004620030	0	61	0.0	-72.11	430.26	13.60	-58.51
CC1=C(C(=O)N2CC[NH+](C3CC4CCC3C4)CC2)C=C(C(=O)[O-])O1	REAL300004620031	0	48	0.0	-66.31	355.02	9.60	-56.71
CC1=C(C(=O)[O-])OC(C(=O)N2CC[NH+](C3CC4CCC3C4)CC2)=C1	REAL300004620032	0	48	0.0	-58.80	353.19	9.67	-49.13
O=C([O-])C1=CN(CC(=O)N2CC[NH+](C3CC4CCC3C4)CC2)N=C1	REAL300004620033	0	48	0.0	-85.54	358.11	8.77	-76.77
O=C([O-])C=CC1=CC=C(C(=O)N2CC[NH+](C3CC4CCC3C4)CC2)O1	REAL300004620034	0	49	0.0	-63.67	368.39	10.29	-53.38
O=C([O-])C1(C(=O)N2CC[NH+](C3CC4CCC3C4)CC2)CC2(CCC2)C1	REAL300004620035	0	55	0.0	-50.14	376.64	10.91	-39.23
O=C([O-])COC1=CC=C(C(=O)N2CC[NH+](C3CC4CCC3C4)CC2)C=C1	REAL300004620036	0	52	0.0	-74.28	381.82	10.60	-63.68
O=C([O-])C1=NN(C2=CC=CC=C2)C(C(=O)N2CC[NH+](C3CC4CCC3C4)CC2)C1	REAL300004620037	0	57	0.0	-86.42	418.87	11.20	-75.22
O=C([O-])CSCCC(=O)N1CC[NH+](C2CC3CCC2C3)CC1	REAL300004620038	0	48	0.0	-72.10	361.47	9.86	-62.24
O=C([O-])C1=CC=C(C(=O)N2CC[NH+](C3CC4CCC3C4)CC2)N=C1	REAL300004620039	0	47	0.0	-62.22	346.14	9.42	-52.80
CN1N=C(C(=O)[O-])C=C1C(=O)N1CC[NH+](C2CC3CCC2C3)CC1	REAL300004620040	0	48	0.0	-70.05	350.32	8.01	-62.04
C[C@@H]1C[C@H](C(=O)N2CC[NH+](C3CC4CCC3C4)CC2)O[C@H]1C(=O)[O-]	REAL300004620041	0	52	0.0	-80.12	370.13	10.00	-70.12
CC(C)(CCC(=O)[O-])C(=O)N1CC[NH+](C2CC3CCC2C3)CC1	REAL300004620042	0	53	0.0	-81.34	360.77	9.63	-71.71
O=C([O-])CC1=CC=C(C(=O)N2CC[NH+](C3CC4CCC3C4)CC2)C=C1	REAL300004620043	0	51	0.0	-73.03	374.02	11.11	-61.92
O=C([O-])C=CC1=CC=C(C(=O)N2CC[NH+](C3CC4CCC3C4)CC2)C=C1	REAL300004620044	0	52	0.0	-79.14	382.93	11.61	-67.53
O=C([O-])C1=COC(C=CC(=O)N2CC[NH+](C3CC4CCC3C4)CC2)=C1	REAL300004620045	0	49	0.0	-76.13	369.61	10.09	-66.04
O=C([O-])CCC1=CC=CC=C1C(=O)N1CC[NH+](C2CC3CCC2C3)CC1	REAL300004620046	0	54	0.0	-70.95	390.44	11.76	-59.19
O=C([O-])C1=C(COCC(=O)N2CC[NH+](C3CC4CCC3C4)CC2)OC=N1	REAL300004620047	0	51	0.0	-82.82	384.41	6.44	-76.38
O=C([O-])C1=CC=C(C=CC(=O)N2CC[NH+](C3CC4CCC3C4)CC2)O1	REAL300004620048	0	49	0.0	-68.46	371.17	10.43	-58.03
O=C([O-])[C@@H]1CC[C@H](C(=O)N2CC[NH+](C3CC4CCC3C4)CC2)C1	REAL300004620049	0	51	0.0	-82.68	356.09	10.03	-72.65
CC1=CC=C(C(=O)N2CC[NH+](C3CC4CCC3C4)CC2)C=C1C(=O)[O-]	REAL300004620050	0	51	0.0	-80.39	367.58	10.87	-69.52
O=C([O-])C1=CN=CC(C(=O)N2CC[NH+](C3CC4CCC3C4)CC2)=C1	REAL300004620051	0	47	0.0	-76.04	344.44	8.37	-67.67
CC1=NC=C(C(=O)[O-])C=C1C(=O)N1CC[NH+](C2CC3CCC2C3)CC1	REAL300004620052	0	50	0.0	-62.59	364.72	9.13	-53.46
O=C([O-])C1=NN(CC(=O)N2CC[NH+](C3CC4CCC3C4)CC2)C=C1	REAL300004620053	0	48	0.0	-97.83	357.54	8.81	-89.02
O=C([O-])C1=NN(CCCC(=O)N2CC[NH+](C3CC4CCC3C4)CC2)C=C1	REAL300004620054	0	54	0.0	-97.20	401.31	10.21	-86.99
O=C([O-])[C@@H]1CC[C@@H]1C(=O)N1CC[NH+](C2CC3CCC2C3)CC1	REAL300004620055	0	48	0.0	-49.94	336.78	9.39	-40.55
O=C([O-])CC[C@@H]1CC[C@H](C(=O)N2CC[NH+](C3CC4CCC3C4)CC2)O1	REAL300004620056	0	55	0.0	-85.42	391.70	10.44	-74.98
O=C([O-])[C@@H]1CO[C@H](CCC(=O)N2CC[NH+](C3CC4CCC3C4)CC2)C1	REAL300004620057	0	55	0.0	-73.89	391.06	9.60	-64.29
O=C([O-])[C@@H]1CC[C@@H]1C(=O)N1CC[NH+](C2CC3CCC2C3)CC1	REAL300004620058	0	48	0.0	-49.94	336.78	9.39	-40.55
CC1=C(C(=O)N2CC[NH+](C3CC4CCC3C4)CC2)OC(C(=O)[O-])=C1	REAL300004620059	0	48	0.0	-59.04	353.30	9.76	-49.28
O=C([O-])[C@H]1C2C=CC(CC2)[C@H]1C(=O)N1CC[NH+](C2CC3CCC2C3)CC1	REAL300004620060	0	56	0.0	-54.13	377.81	11.82	-42.31
CC(C)C(C(=O)[O-])C(=O)N1CC[NH+](C2CC3CCC2C3)CC1	REAL300004620061	0	50	0.0	-43.99	340.19	9.37	-34.62
O=C([O-])[C@@H]1CCCC[C@@H]1C(=O)N1CC[NH+](C2CC3CCC2C3)CC1	REAL300004620062	0	54	0.0	-59.72	362.17	11.18	-48.54
O=C([O-])C1CCCN(CC(=O)N2CC[NH+](C3CC4CCC3C4)CC2)C1	REAL300004620063	1	56	0.0	-71.78	390.87	8.66	-63.12
O=C([O-])C1(C(=O)N2CC[NH+](C3CC4CCC3C4)CC2)CC1C1=CC=CC=C1	REAL300004620064	0	55	0.0	-71.96	397.92	12.18	-59.78
O=C([O-])CC1=C(C(=O)N2CC[NH+](C3CC4CCC3C4)CC2)NC2=CC=CC=C21	REAL300004620065	0	55	0.0	-71.60	405.58	10.92	-60.68
O=C([O-])C1=CN(CC(=O)N2CC[NH+](C3CC4CCC3C4)CC2)C2=CC=CC=C12	REAL300004620066	0	55	0.0	-98.46	409.46	12.77	-85.69
O=C([O-])C1CC12CC(C(=O)N1CC[NH+](C3CC4CCC3C4)CC1)C2	REAL300004620067	0	52	0.0	-84.92	374.17	11.01	-73.91
O=C([O-])[C@H]1C[C@@H](C(=O)N2CC[NH+](C3CC4CCC3C4)CC2)C1	REAL300004620068	0	48	0.0	-78.62	343.22	9.62	-69.00
CC(C)[C@@]1(C(=O)[O-])C[C@@H]1C(=O)N1CC[NH+](C2CC3CCC2C3)CC1	REAL300004620069	0	54	0.0	-81.81	379.82	11.75	-70.06
CC1=CC=C(C(=O)[O-])C=C1C(=O)N1CC[NH+](C2CC3CCC2C3)CC1	REAL300004620070	0	51	0.0	-64.54	369.47	10.94	-53.60
CC1(C(=O)[O-])CC(C(=O)N2CC[NH+](C3CC4CCC3C4)CC2)C1	REAL300004620071	0	51	0.0	-64.39	359.78	10.02	-54.37
O=C([O-])C1=C(C(=O)N2CC[NH+](C3CC4CCC3C4)CC2)C=CS1	REAL300004620072	0	45	0.0	-72.39	339.61	10.20	-62.19
O=C([O-])C1=NNC(C(=O)N2CC[NH+](C3CC4CCC3C4)CC2)=C1	REAL300004620073	0	45	0.0	-79.82	332.21	7.11	-72.71
CC1=C(C(=O)[O-])C=NC=C1C(=O)N1CC[NH+](C2CC3CCC2C3)CC1	REAL300004620074	0	50	0.0	-70.60	359.82	8.98	-61.62
CCCC(C(=O)[O-])C(=O)N1CC[NH+](C2CC3CCC2C3)CC1	REAL300004620075	0	50	0.0	-44.50	345.86	9.56	-34.94
CC1=CC(C(=O)[O-])=CC=C1C(=O)N1CC[NH+](C2CC3CCC2C3)CC1	REAL300004620076	0	51	0.0	-73.38	369.48	10.96	-62.42
O=C([O-])C1=CC=C(C(=O)N2CC[NH+](C3CC4CCC3C4)CC2)C(Cl)=C1	REAL300004620077	0	48	0.0	-71.19	366.64	10.80	-60.39
O=C([O-])C1CC2(C1)CC(C(=O)N1CC[NH+](C3CC4CCC3C4)CC1)C2	REAL300004620078	0	55	0.0	-76.54	391.60	11.49	-65.05
COC1=CC(C(=O)[O-])=NC(C(=O)N2CC[NH+](C3CC4CCC3C4)CC2)=C1	REAL300004620079	0	51	0.0	-51.51	376.57	8.70	-42.81
CN1C(C(=O)[O-])=CC=C1C(=O)N1CC[NH+](C2CC3CCC2C3)CC1	REAL300004620080	0	49	0.0	-74.57	350.67	9.54	-65.03
O=C([O-])C1(C(=O)N2CC[NH+](C3CC4CCC3C4)CC2)CC=CC1	REAL300004620081	0	49	0.0	-54.56	339.90	9.64	-44.92
O=C([O-])CCC1=CC=C(C(=O)N2CC[NH+](C3CC4CCC3C4)CC2)C=C1	REAL300004620082	0	54	0.0	-73.70	395.42	11.92	-61.78
CC1=NNC(C(=O)N2CC[NH+](C3CC4CCC3C4)CC2)=C1C(=O)[O-]	REAL300004620083	0	48	0.0	-59.56	353.78	7.23	-52.33
CC1=C(C(=O)[O-])C(C(=O)N2CC[NH+](C3CC4CCC3C4)CC2)=NN1	REAL300004620083	1	48	0.0	-75.31	346.74	8.86	-66.45
O=C([O-])CC1(CC(=O)N2CC[NH+](C3CC4CCC3C4)CC2)CC1	REAL300004620084	0	51	0.0	-62.62	361.46	10.37	-52.25
O=C([O-])C1C(F)(F)C12CC(C(=O)N1CC[NH+](C3CC4CCC3C4)CC1)C2	REAL300004620085	0	52	0.0	-84.41	384.63	11.09	-73.32
O=C([O-])C1=NC(C(=O)N2CC[NH+](C3CC4CCC3C4)CC2)=CS1	REAL300004620086	0	44	0.0	-50.73	337.84	8.30	-42.43
C[C@]1(C(=O)N2CC[NH+](C3CC4CCC3C4)CC2)C[C@H]1C(=O)[O-]	REAL300004620087	0	48	0.0	-48.07	337.06	9.18	-38.89
CC1=C(C(=O)N2CC[NH+](C3CC4CCC3C4)CC2)C=C(C(=O)[O-])S1	REAL300004620088	0	48	0.0	-63.20	362.65	10.16	-53.04
O=C([O-])C1=CC2=C(S1)SC(C(=O)N1CC[NH+](C3CC4CCC3C4)CC1)=C2	REAL300004620089	0	48	0.0	-77.02	379.50	10.89	-66.13
COC1=CC(C(=O)[O-])=C(Cl)C(C(=O)N2CC[NH+](C3CC4CCC3C4)CC2)=C1	REAL300004620090	0	52	0.0	-73.55	391.36	9.96	-63.59
CC1=C(C(=O)[O-])C=CC(F)=C1C(=O)N1CC[NH+](C2CC3CCC2C3)CC1	REAL300004620091	0	51	0.0	-64.03	379.86	11.04	-52.99
O=C([O-])C1=C2C=C(C(=O)N3CC[NH+](C4CC5CCC4C5)CC3)SC2=CC=C1	REAL300004620092	0	51	0.0	-80.96	384.82	11.58	-69.38
O=C([O-])C1=NC=CC=C1CCC(=O)N1CC[NH+](C2CC3CCC2C3)CC1	REAL300004620093	0	53	0.0	-75.22	385.19	10.13	-65.09
O=C([O-])C12CC(C(=O)N3CC[NH+](C4CC5CCC4C5)CC3)(C1)OC2	REAL300004620094	0	50	0.0	-68.00	359.52	8.45	-59.55
O=C([O-])C1=CC=C(/C=C/C(=O)N2CC[NH+](C3CC4CCC3C4)CC2)C=C1	REAL300004620095	0	52	0.0	-80.11	385.08	11.84	-68.27
CC1CC1(C(=O)[O-])C(=O)N1CC[NH+](C2CC3CCC2C3)CC1	REAL300004620096	0	48	0.0	-54.83	339.93	9.52	-45.31
O=C([O-])C1(C(=O)N2CC[NH+](C3CC4CCC3C4)CC2)CC2(CCC2)C1	REAL300004620097	0	55	0.0	-50.14	376.64	10.91	-39.23
CN1N=CC(C(=O)[O-])=C1C(=O)N1CC[NH+](C2CC3CCC2C3)CC1	REAL300004620098	0	48	0.0	-74.11	358.25	8.00	-66.11
O=C([O-])C1=CSC2=C1NC(C(=O)N1CC[NH+](C3CC4CCC3C4)CC1)=C2	REAL300004620099	0	49	0.0	-62.74	373.61	9.88	-52.86
O=C([O-])C1=CC2=C(C=C(C(=O)N3CC[NH+](C4CC5CCC4C5)CC3)N2)S1	REAL300004620100	0	49	0.0	-77.30	373.54	10.00	-67.30
O=C([O-])C1=COC2=C1NC(C(=O)N1CC[NH+](C3CC4CCC3C4)CC1)=C2	REAL300004620101	0	49	0.0	-64.92	364.95	9.01	-55.91
CC1=C(C(=O)[O-])C=CC=C1C(=O)N1CC[NH+](C2CC3CCC2C3)CC1	REAL300004620102	0	51	0.0	-76.03	364.43	10.85	-65.18
O=C([O-])C1=CC=C(C=CC(=O)N2CC[NH+](C3CC4CCC3C4)CC2)C=N1	REAL300004620103	0	51	0.0	-80.61	380.85	10.07	-70.54
C=C1CCC1(C(=O)[O-])C(=O)N1CC[NH+](C2CC3CCC2C3)CC1	REAL300004620104	0	49	0.0	-58.17	341.56	9.36	-48.81
O=C([O-])C1=CSC(C(=O)N2CC[NH+](C3CC4CCC3C4)CC2)=C1	REAL300004620105	0	45	0.0	-81.24	341.45	9.27	-71.97
O=C([O-])[C@H]1[C@@H]2CC[C@@H](O2)[C@H]1C(=O)N1CC[NH+](C2CC3CCC2C3)CC1	REAL300004620106	0	53	0.0	-67.16	370.54	8.88	-58.28
O=C([O-])C1=CC=CC2=C(C(=O)N3CC[NH+](C4CC5CCC4C5)CC3)C=CC=C12	REAL300004620107	0	54	0.0	-78.58	390.39	12.37	-66.21
CC(C)[C@]1(C(=O)N2CC[NH+](C3CC4CCC3C4)CC2)C[C@H]1C(=O)[O-]	REAL300004620108	0	54	0.0	-47.89	370.18	10.20	-37.69
CC1=CC(C(=O)[O-])=CC=C1CC(=O)N1CC[NH+](C2CC3CCC2C3)CC1	REAL300004620109	0	54	0.0	-90.74	392.80	11.84	-78.90
O=C([O-])C1=CSC(CC(=O)N2CC[NH+](C3CC4CCC3C4)CC2)=C1	REAL300004620110	0	48	0.0	-83.60	367.66	10.51	-73.09
O=C([O-])C1=CC=C(CC(=O)N2CC[NH+](C3CC4CCC3C4)CC2)C=C1F	REAL300004620111	0	51	0.0	-92.25	380.84	11.38	-80.87
CC1(C)[C@H](C(=O)[O-])[C@@H]1C(=O)N1CC[NH+](C2CC3CCC2C3)CC1	REAL300004620112	0	51	0.0	-68.10	354.83	10.32	-57.78
O=C([O-])C1=C2CCCCC2=C(C(=O)N2CC[NH+](C3CC4CCC3C4)CC2)S1	REAL300004620113	0	55	0.0	-68.26	398.89	11.85	-56.41
O=C([O-])C12CCC(C(=O)N3CC[NH+](C4CC5CCC4C5)CC3)(CC1)CC2	REAL300004620114	0	58	0.0	-78.10	386.44	10.96	-67.14
COC1=CC=C(CN(C)C(=O)C[N@@H+]2CCCC(C(=O)[O-])C2)C=C1Cl	REAL300004620191	0	47	0.0	-49.19	378.77	9.32	-39.87
COC1=CC=C(CN(C)C(=O)C[N@H+]2CCCC(C(=O)[O-])C2)C=C1Cl	REAL300004620191	1	47	0.0	-51.91	379.93	9.36	-42.55
CN(C(=O)C1=CC=C(C(=O)[O-])C=C1)C(C)(C)C[NH+]1CCCC1	REAL300004620244	0	46	0.0	-81.04	318.50	8.39	-72.65
CN(C(=O)C1=CC=CC(OCC(=O)[O-])=C1)C(C)(C)C[NH+]1CCCC1	REAL300004620245	0	50	0.0	-63.07	361.72	9.68	-53.39
CN(C(=O)C1=CC=CC(C(=O)[O-])=C1)C(C)(C)C[NH+]1CCCC1	REAL300004620246	0	46	0.0	-87.21	328.15	8.91	-78.30
CN(C(=O)C1=CC=C(C(=O)[O-])S1)C(C)(C)C[NH+]1CCCC1	REAL300004620247	0	43	0.0	-73.62	321.34	8.03	-65.59
CN(C(=O)C1=CC=CC(C(=O)[O-])=N1)C(C)(C)C[NH+]1CCCC1	REAL300004620248	0	45	0.0	-62.28	328.73	8.26	-54.02
CCOC1=CC(C(=O)N(C)C(C)(C)C[NH+]2CCCC2)=CC=C1OCC(=O)[O-]	REAL300004620249	0	57	0.0	-85.43	401.44	9.34	-76.09
CN(C(=O)CCC1=CC=C(C(=O)[O-])C=C1)C(C)(C)C[NH+]1CCCC1	REAL300004620250	0	52	0.0	-78.90	378.80	10.85	-68.05
CN(C(=O)C1=CC=NC(C(=O)[O-])=C1)C(C)(C)C[NH+]1CCCC1	REAL300004620251	0	45	0.0	-99.76	315.05	6.56	-93.20
CN(C(=O)C=CC1=CC=C(C(=O)[O-])C=C1)C(C)(C)C[NH+]1CCCC1	REAL300004620252	0	50	0.0	-79.21	365.94	10.53	-68.68
CN(C(=O)CNS(=O)(=O)C1=CC=C(C(=O)[O-])C=C1)C(C)(C)C[NH+]1CCCC1	REAL300004620253	0	54	0.0	-77.22	411.46	5.71	-71.51
CN(C(=O)C1=CC(C(=O)[O-])=CC([N+](=O)[O-])=C1)C(C)(C)C[NH+]1CCCC1	REAL300004620254	0	48	0.0	-59.59	345.79	9.11	-50.48
CN(C(=O)C1=CC(C(=O)[O-])=CC([N+](=O)[O-])=C1)C(C)(C)C[NH+]1CCCC1	REAL300004620255	0	48	0.0	-59.59	345.79	9.11	-50.48
CC1=C(C(=O)[O-])C=NN1C1=CC=C(C(=O)N(C)C(C)(C)C[NH+]2CCCC2)C=C1	REAL300004620256	0	56	0.0	-83.06	400.59	10.38	-72.68
CN(C(=O)CCC1=CC=CC=C1C(=O)[O-])C(C)(C)C[NH+]1CCCC1	REAL300004620257	0	52	0.0	-71.04	369.47	10.56	-60.48
CC1=CC(C(=O)N(C)C(C)(C)C[NH+]2CCCC2)=CC(C)=C1OCC(=O)[O-]	REAL300004620258	0	56	0.0	-84.81	391.13	10.11	-74.70
CN(C(=O)CC1=CC=CC(C(=O)[O-])=C1)C(C)(C)C[NH+]1CCCC1	REAL300004620259	0	49	0.0	-83.96	357.48	10.08	-73.88
CN(C(=O)C1CCCC(C(=O)[O-])C1)C(C)(C)C[NH+]1CCCC1	REAL300004620260	0	52	0.0	-83.30	347.99	9.22	-74.08
CN(C(=O)C1=CC=C(C(=O)[O-])N=C1)C(C)(C)C[NH+]1CCCC1	REAL300004620261	0	45	0.0	-78.58	314.84	5.77	-72.81
CN(C(=O)C1=CC=C(C(=O)[O-])C=N1)C(C)(C)C[NH+]1CCCC1	REAL300004620262	0	45	0.0	-67.54	326.78	8.20	-59.34
CN(C(=O)C1=CC=C(C(=O)[O-])C=C1F)C(C)(C)C[NH+]1CCCC1	REAL300004620263	0	46	0.0	-82.96	323.15	8.45	-74.51
CN(C(=O)C1=CN=C(C(=O)[O-])C=N1)C(C)(C)C[NH+]1CCCC1	REAL300004620264	0	44	0.0	-70.38	322.39	6.33	-64.05
CN(C(=O)[C@H]1CC[C@H](C(=O)[O-])CC1)C(C)(C)C[NH+]1CCCC1	REAL300004620265	0	52	0.0	-74.21	351.12	9.45	-64.76
CN(C(=O)C1CCC(C(=O)[O-])CC1)C(C)(C)C[NH+]1CCCC1	REAL300004620266	0	52	0.0	-79.34	346.68	9.16	-70.18
CN(C(=O)CC1=CC=C(C(=O)[O-])C=C1)C(C)(C)C[NH+]1CCCC1	REAL300004620267	0	49	0.0	-85.69	357.48	10.09	-75.60
CN(C(=O)CN1C=C(C(=O)[O-])N=N1)C(C)(C)C[NH+]1CCCC1	REAL300004620268	0	45	0.0	-89.18	333.38	6.20	-82.98
CC1=NC(C(=O)N(C)C(C)(C)C[NH+]2CCCC2)=CC=C1C(=O)[O-]	REAL300004620269	0	48	0.0	-67.87	343.86	8.76	-59.11
CN(C(=O)C1=CC(Br)=CC(C(=O)[O-])=C1)C(C)(C)C[NH+]1CCCC1	REAL300004620270	0	46	0.0	-79.25	349.09	9.50	-69.75
CN(C(=O)C1=CC=C(C(=O)[O-])C=C1)C(C)(C)C[NH+]1CCCC1	REAL300004620271	0	46	0.0	-81.04	318.50	8.39	-72.65
CN(C(=O)C1=CC=CC(CC(=O)[O-])=C1)C(C)(C)C[NH+]1CCCC1	REAL300004620272	0	49	0.0	-81.92	350.43	9.69	-72.23
CN(C(=O)C1=C(CC(=O)[O-])OC=C1)C(C)(C)C[NH+]1CCCC1	REAL300004620273	0	46	0.0	-77.41	329.15	7.97	-69.44
CC1=COC(CC(=O)[O-])=C1C(=O)N(C)C(C)(C)C[NH+]1CCCC1	REAL300004620274	0	49	0.0	-56.15	356.01	8.68	-47.47
CN(C(=O)C1=CC(C(=O)[O-])=CC=N1)C(C)(C)C[NH+]1CCCC1	REAL300004620275	0	45	0.0	-75.69	326.99	8.22	-67.47
CN(C(=O)CC1CCC(C(=O)[O-])CC1)C(C)(C)C[NH+]1CCCC1	REAL300004620276	0	55	0.0	-79.78	376.89	10.30	-69.48
CN(C(=O)C1=CC=NC2=C(C(=O)[O-])C=NN21)C(C)(C)C[NH+]1CCCC1	REAL300004620277	0	48	0.0	-74.86	355.86	8.90	-65.96
CN(C(=O)C1=C(CC(=O)[O-])C2=CC=CC=C2N1)C(C)(C)C[NH+]1CCCC1	REAL300004620278	0	53	0.0	-84.73	380.59	10.38	-74.35
CN(C(=O)CC1CCCC2=CC=C(C(=O)[O-])C=C21)C(C)(C)C[NH+]1CCCC1	REAL300004620279	0	59	0.0	-72.36	410.84	12.26	-60.10
CC1=C(C(=O)N(C)C(C)(C)C[NH+]2CCCC2)C=C(C(=O)[O-])O1	REAL300004620280	0	46	0.0	-69.85	330.54	8.23	-61.62
CC1=C(C(=O)[O-])OC(C(=O)N(C)C(C)(C)C[NH+]2CCCC2)=C1	REAL300004620281	0	46	0.0	-65.76	334.41	8.36	-57.40
CN(C(=O)CN1C=C(C(=O)[O-])C=N1)C(C)(C)C[NH+]1CCCC1	REAL300004620282	0	46	0.0	-83.59	338.89	7.44	-76.15
CN(C(=O)C1=CC=C(C=CC(=O)[O-])O1)C(C)(C)C[NH+]1CCCC1	REAL300004620283	0	47	0.0	-68.10	349.62	9.00	-59.10
CN(C(=O)C1=CC=C(OCC(=O)[O-])C=C1)C(C)(C)C[NH+]1CCCC1	REAL300004620284	0	50	0.0	-81.80	349.49	8.67	-73.13
CN(C(=O)CCSCC(=O)[O-])C(C)(C)C[NH+]1CCCC1	REAL300004620285	0	46	0.0	-72.46	341.99	8.53	-63.93
CN(C(=O)C1=CC=C(C(=O)[O-])C=N1)C(C)(C)C[NH+]1CCCC1	REAL300004620286	0	45	0.0	-67.54	326.78	8.20	-59.34
CN(C(=O)C1=CC(C(=O)[O-])=NN1C)C(C)(C)C[NH+]1CCCC1	REAL300004620287	0	46	0.0	-75.23	329.13	6.69	-68.54
C[C@@H]1C[C@H](C(=O)N(C)C(C)(C)C[NH+]2CCCC2)O[C@H]1C(=O)[O-]	REAL300004620288	0	50	0.0	-81.92	349.87	8.60	-73.32
CN(C(=O)C1=CC=C(CC(=O)[O-])C=C1)C(C)(C)C[NH+]1CCCC1	REAL300004620289	0	49	0.0	-81.25	340.73	9.15	-72.10
CN(C(=O)C1=CC=C(C=CC(=O)[O-])C=C1)C(C)(C)C[NH+]1CCCC1	REAL300004620290	0	50	0.0	-82.07	350.60	9.67	-72.40
CN(C(=O)C=CC1=CC(C(=O)[O-])=CO1)C(C)(C)C[NH+]1CCCC1	REAL300004620291	0	47	0.0	-76.14	350.45	8.76	-67.38
CN(C(=O)COCC1=C(C(=O)[O-])N=CO1)C(C)(C)C[NH+]1CCCC1	REAL300004620292	0	49	0.0	-86.53	364.34	5.23	-81.30
CN(C(=O)C=CC1=CC=C(C(=O)[O-])O1)C(C)(C)C[NH+]1CCCC1	REAL300004620293	0	47	0.0	-71.88	352.02	9.14	-62.74
CC1=CC=C(C(=O)N(C)C(C)(C)C[NH+]2CCCC2)C=C1C(=O)[O-]	REAL300004620294	0	49	0.0	-100.05	337.26	9.00	-91.05
CN(C(=O)C1=CN=CC(C(=O)[O-])=C1)C(C)(C)C[NH+]1CCCC1	REAL300004620295	0	45	0.0	-64.15	325.31	7.17	-56.98
CC1=NC=C(C(=O)[O-])C=C1C(=O)N(C)C(C)(C)C[NH+]1CCCC1	REAL300004620296	0	48	0.0	-65.95	344.82	7.87	-58.08
CN(C(=O)CN1C=CC(C(=O)[O-])=N1)C(C)(C)C[NH+]1CCCC1	REAL300004620297	0	46	0.0	-94.36	338.23	7.46	-86.90
CN(C(=O)CCCN1C=CC(C(=O)[O-])=N1)C(C)(C)C[NH+]1CCCC1	REAL300004620298	0	52	0.0	-94.53	381.26	9.12	-85.41
CN(C(=O)[C@H]1CC[C@@H](CCC(=O)[O-])O1)C(C)(C)C[NH+]1CCCC1	REAL300004620299	0	53	0.0	-83.13	373.79	9.07	-74.06
CN(C(=O)CC[C@@H]1C[C@H](C(=O)[O-])CO1)C(C)(C)C[NH+]1CCCC1	REAL300004620300	0	53	0.0	-74.96	376.39	8.16	-66.80
CC1=C(C(=O)N(C)C(C)(C)C[NH+]2CCCC2)OC(C(=O)[O-])=C1	REAL300004620301	0	46	0.0	-65.80	334.24	8.45	-57.35
CN(C(=O)[C@@H]1C2C=CC(CC2)[C@@H]1C(=O)[O-])C(C)(C)C[NH+]1CCCC1	REAL300004620302	0	54	0.0	-45.01	349.32	10.63	-34.38
CN(C(=O)[C@H]1CCCC[C@H]1C(=O)[O-])C(C)(C)C[NH+]1CCCC1	REAL300004620303	0	52	0.0	-79.04	345.70	10.23	-68.81
CN(C(=O)CN1CCCC(C(=O)[O-])C1)C(C)(C)C[NH+]1CCCC1	REAL300004620304	1	54	0.0	-72.89	371.33	7.34	-65.55
CN(C(=O)C1=C(CC(=O)[O-])C2=CC=CC=C2N1)C(C)(C)C[NH+]1CCCC1	REAL300004620305	0	53	0.0	-84.73	380.59	10.38	-74.35
CN(C(=O)CN1C=C(C(=O)[O-])C2=CC=CC=C21)C(C)(C)C[NH+]1CCCC1	REAL300004620306	0	53	0.0	-94.27	390.76	11.46	-82.81
CN(C(=O)C1CC2(CC2C(=O)[O-])C1)C(C)(C)C[NH+]1CCCC1	REAL300004620307	0	50	0.0	-76.86	355.20	9.73	-67.13
CC(C)[C@@]1(C(=O)[O-])C[C@@H]1C(=O)N(C)C(C)(C)C[NH+]1CCCC1	REAL300004620308	0	52	0.0	-82.29	361.21	10.36	-71.93
CC1=CC=C(C(=O)[O-])C=C1C(=O)N(C)C(C)(C)C[NH+]1CCCC1	REAL300004620309	0	49	0.0	-61.45	350.28	10.10	-51.35
CC1=C(C(=O)[O-])C=NC=C1C(=O)N(C)C(C)(C)C[NH+]1CCCC1	REAL300004620310	0	48	0.0	-74.48	339.43	7.69	-66.79
CC1=CC(C(=O)[O-])=CC=C1C(=O)N(C)C(C)(C)C[NH+]1CCCC1	REAL300004620311	0	49	0.0	-76.36	349.38	9.65	-66.71
CN(C(=O)C1=CC=C(C(=O)[O-])C=C1Cl)C(C)(C)C[NH+]1CCCC1	REAL300004620312	0	46	0.0	-79.64	332.07	8.85	-70.79
CN(C(=O)C1CC2(CC(C(=O)[O-])C2)C1)C(C)(C)C[NH+]1CCCC1	REAL300004620313	0	53	0.0	-77.01	373.28	10.18	-66.83
COC1=CC(C(=O)[O-])=NC(C(=O)N(C)C(C)(C)C[NH+]2CCCC2)=C1	REAL300004620314	0	49	0.0	-60.96	357.25	7.49	-53.47
CN(C(=O)C1=CC=C(C(=O)[O-])N1C)C(C)(C)C[NH+]1CCCC1	REAL300004620315	0	47	0.0	-78.37	329.72	8.23	-70.14
CN(C(=O)C1=CC=C(CCC(=O)[O-])C=C1)C(C)(C)C[NH+]1CCCC1	REAL300004620316	0	52	0.0	-81.73	362.12	9.96	-71.77
CN(C(=O)C1CC2(C1)C(C(=O)[O-])C2(F)F)C(C)(C)C[NH+]1CCCC1	REAL300004620317	0	50	0.0	-74.82	364.64	9.76	-65.06
CN(C(=O)C1=CSC(C(=O)[O-])=N1)C(C)(C)C[NH+]1CCCC1	REAL300004620318	0	42	0.0	-60.97	319.28	7.04	-53.93
CC1=C(C(=O)N(C)C(C)(C)C[NH+]2CCCC2)C=C(C(=O)[O-])S1	REAL300004620319	0	46	0.0	-62.54	329.07	8.09	-54.45
CN(C(=O)C1=CC2=C(SC(C(=O)[O-])=C2)S1)C(C)(C)C[NH+]1CCCC1	REAL300004620320	0	46	0.0	-82.51	357.85	9.50	-73.01
COC1=CC(C(=O)[O-])=C(Cl)C(C(=O)N(C)C(C)(C)C[NH+]2CCCC2)=C1	REAL300004620321	0	50	0.0	-83.63	359.39	8.22	-75.41
CN(C(=O)C1=CC2=C(C(=O)[O-])C=CC=C2S1)C(C)(C)C[NH+]1CCCC1	REAL300004620322	0	49	0.0	-90.05	362.22	10.16	-79.89
CN(C(=O)CCC1=CC=CN=C1C(=O)[O-])C(C)(C)C[NH+]1CCCC1	REAL300004620323	0	51	0.0	-75.93	366.18	8.85	-67.08
CN(C(=O)/C=C/C1=CC=C(C(=O)[O-])C=C1)C(C)(C)C[NH+]1CCCC1	REAL300004620324	0	50	0.0	-79.19	365.93	10.53	-68.66
CN(C(=O)C1=CC2=C(N1)C(C(=O)[O-])=CS2)C(C)(C)C[NH+]1CCCC1	REAL300004620325	0	47	0.0	-67.66	352.89	8.61	-59.05
CN(C(=O)C1=CC2=C(C=C(C(=O)[O-])S2)N1)C(C)(C)C[NH+]1CCCC1	REAL300004620326	0	47	0.0	-79.15	353.50	8.78	-70.37
CN(C(=O)C1=CC2=C(N1)C(C(=O)[O-])=CO2)C(C)(C)C[NH+]1CCCC1	REAL300004620327	0	47	0.0	-69.63	344.65	7.78	-61.85
CC1=C(C(=O)[O-])C=CC=C1C(=O)N(C)C(C)(C)C[NH+]1CCCC1	REAL300004620328	0	49	0.0	-80.22	343.92	9.53	-70.69
CN(C(=O)C=CC1=CC=C(C(=O)[O-])N=C1)C(C)(C)C[NH+]1CCCC1	REAL300004620329	0	49	0.0	-80.48	362.12	8.80	-71.68
CN(C(=O)C1=CC(C(=O)[O-])=CS1)C(C)(C)C[NH+]1CCCC1	REAL300004620330	0	43	0.0	-86.83	321.22	7.94	-78.89
CN(C(=O)[C@@H]1[C@H]2CC[C@H](O2)[C@@H]1C(=O)[O-])C(C)(C)C[NH+]1CCCC1	REAL300004620331	0	51	0.0	-64.10	349.67	7.70	-56.40
CN(C(=O)C1=CC=CC2=C(C(=O)[O-])C=CC=C12)C(C)(C)C[NH+]1CCCC1	REAL300004620332	0	52	0.0	-81.07	369.81	11.04	-70.03
CC(C)[C@]1(C(=O)N(C)C(C)(C)C[NH+]2CCCC2)C[C@H]1C(=O)[O-]	REAL300004620333	0	52	0.0	-55.69	352.54	9.18	-46.51
CC1=CC(C(=O)[O-])=CC=C1CC(=O)N(C)C(C)(C)C[NH+]1CCCC1	REAL300004620334	0	52	0.0	-87.14	373.53	10.49	-76.65
CN(C(=O)CC1=CC(C(=O)[O-])=CS1)C(C)(C)C[NH+]1CCCC1	REAL300004620335	0	46	0.0	-83.33	349.09	9.22	-74.11
CN(C(=O)CC1=CC=C(C(=O)[O-])C(F)=C1)C(C)(C)C[NH+]1CCCC1	REAL300004620336	0	49	0.0	-88.53	362.02	10.11	-78.42
CN(C(=O)C1=C2CCCCC2=C(C(=O)[O-])S1)C(C)(C)C[NH+]1CCCC1	REAL300004620337	0	53	0.0	-74.10	376.10	10.39	-63.71
COCC(C)NC1=CC=CC=C1NC(=O)C[N@@H+]1CCCC(C(=O)[O-])C1	REAL300004620404	0	52	0.0	-46.07	388.70	6.67	-39.40
COCC(C)NC1=CC=CC=C1NC(=O)C[N@H+]1CCCC(C(=O)[O-])C1	REAL300004620404	1	52	0.0	-48.48	388.57	7.11	-41.37
O=C([O-])C1CCC[N@@H+](CC(=O)N(CC2=CC=CC=C2)C(CO)C2CC2)C1	REAL300004620514	0	54	0.0	-42.48	397.44	8.85	-33.63
O=C([O-])C1CCC[N@H+](CC(=O)N(CC2=CC=CC=C2)C(CO)C2CC2)C1	REAL300004620514	1	54	0.0	-46.34	399.00	9.05	-37.29
CC(C)CC1CCCN(C(=O)C[N@@H+]2CCCC(C(=O)[O-])C2)C1	REAL300004620646	0	52	0.0	-45.57	372.06	10.04	-35.53
CC(C)CC1CCCN(C(=O)C[N@H+]2CCCC(C(=O)[O-])C2)C1	REAL300004620646	1	52	0.0	-42.58	365.43	9.58	-33.00
CC1=NSC(N2CCCN(C(=O)C[N@@H+]3CCCC(C(=O)[O-])C3)CC2)=N1	REAL300004620757	0	50	0.0	-52.08	381.69	8.22	-43.86
CC1=NSC(N2CCCN(C(=O)C[N@H+]3CCCC(C(=O)[O-])C3)CC2)=N1	REAL300004620757	1	50	0.0	-53.13	382.85	8.26	-44.87
CN(CC1=NC(C2=CC=CC=C2)=CN1)C(=O)C[N@@H+]1CCCC(C(=O)[O-])C1	REAL300004620885	0	50	0.0	-54.18	387.25	9.81	-44.37
CN(CC1=NC(C2=CC=CC=C2)=CN1)C(=O)C[N@H+]1CCCC(C(=O)[O-])C1	REAL300004620885	1	50	0.0	-51.35	393.72	9.85	-41.50
O=C([O-])C1=CC=C(C(=O)N2CCC(OCC[NH+]3CCCC3)CC2)C=C1	REAL300004620938	0	51	0.0	-72.93	387.90	9.84	-63.09
O=C([O-])COC1=CC=CC(C(=O)N2CCC(OCC[NH+]3CCCC3)CC2)=C1	REAL300004620939	0	55	0.0	-77.21	418.90	10.11	-67.10
O=C([O-])C1=CC=CC(C(=O)N2CCC(OCC[NH+]3CCCC3)CC2)=C1	REAL300004620940	0	51	0.0	-84.43	386.11	9.78	-74.65
O=C([O-])C1=CC=C(C(=O)N2CCC(OCC[NH+]3CCCC3)CC2)S1	REAL300004620941	0	48	0.0	-69.18	378.85	8.95	-60.23
O=C([O-])C1=CC=CC(C(=O)N2CCC(OCC[NH+]3CCCC3)CC2)=N1	REAL300004620942	0	50	0.0	-64.35	383.09	8.85	-55.50
O=C([O-])C1=CC=C(CCC(=O)N2CCC(OCC[NH+]3CCCC3)CC2)C=C1	REAL300004620943	0	57	0.0	-77.41	433.49	11.67	-65.74
O=C([O-])C1=CC(C(=O)N2CCC(OCC[NH+]3CCCC3)CC2)=CC=N1	REAL300004620944	0	50	0.0	-85.71	382.09	8.03	-77.68
O=C([O-])C1=CC=C(C=CC(=O)N2CCC(OCC[NH+]3CCCC3)CC2)C=C1	REAL300004620945	0	55	0.0	-77.16	420.82	11.33	-65.83
O=C([O-])C1=CC(C(=O)N2CCC(OCC[NH+]3CCCC3)CC2)=CC([N+](=O)[O-])=C1	REAL300004620946	0	53	0.0	-61.33	414.31	10.45	-50.88
O=C([O-])C1=CC(C(=O)N2CCC(OCC[NH+]3CCCC3)CC2)=CC([N+](=O)[O-])=C1	REAL300004620947	0	53	0.0	-61.33	414.31	10.45	-50.88
O=C([O-])C1=CC=C(C(=O)N2CCC(OCC[NH+]3CCCC3)CC2)O1	REAL300004620948	0	48	0.0	-63.44	371.00	8.53	-54.91
O=C([O-])C1=CC=CC=C1CCC(=O)N1CCC(OCC[NH+]2CCCC2)CC1	REAL300004620949	0	57	0.0	-75.38	424.53	11.41	-63.97
O=C([O-])C1=CC=CC(CC(=O)N2CCC(OCC[NH+]3CCCC3)CC2)=C1	REAL300004620950	0	54	0.0	-83.05	412.04	10.83	-72.22
O=C([O-])C1(C(=O)N2CCC(OCC[NH+]3CCCC3)CC2)CC1	REAL300004620951	0	48	0.0	-69.95	361.70	8.35	-61.60
O=C([O-])C1(C(=O)N2CCC(OCC[NH+]3CCCC3)CC2)CC1	REAL300004620952	0	48	0.0	-69.95	361.70	8.35	-61.60
O=C([O-])C1CCCC(C(=O)N2CCC(OCC[NH+]3CCCC3)CC2)C1	REAL300004620953	0	57	0.0	-82.50	411.72	10.23	-72.27
O=C([O-])C1=CC=C(C(=O)N2CCC(OCC[NH+]3CCCC3)CC2)C=N1	REAL300004620954	0	50	0.0	-73.67	383.59	7.95	-65.72
O=C([O-])C1=CC=C(C(=O)N2CCC(OCC[NH+]3CCCC3)CC2)N=C1	REAL300004620955	0	50	0.0	-64.67	381.92	8.91	-55.76
CC(C)(CC(=O)[O-])CC(=O)N1CCC(OCC[NH+]2CCCC2)CC1	REAL300004620956	0	56	0.0	-74.02	396.57	9.61	-64.41
O=C([O-])C1=CC=C(C(=O)N2CCC(OCC[NH+]3CCCC3)CC2)C(F)=C1	REAL300004620957	0	51	0.0	-72.85	393.23	9.89	-62.96
O=C([O-])C1=CN=C(C(=O)N2CCC(OCC[NH+]3CCCC3)CC2)C=N1	REAL300004620958	0	49	0.0	-67.16	377.45	7.05	-60.11
O=C([O-])[C@H]1CC[C@H](C(=O)N2CCC(OCC[NH+]3CCCC3)CC2)CC1	REAL300004620959	0	57	0.0	-72.80	409.96	10.20	-62.60
O=C([O-])C1CCC(C(=O)N2CCC(OCC[NH+]3CCCC3)CC2)CC1	REAL300004620960	0	57	0.0	-82.39	402.03	9.95	-72.44
O=C([O-])C1=CC=C(CC(=O)N2CCC(OCC[NH+]3CCCC3)CC2)C=C1	REAL300004620961	0	54	0.0	-85.20	412.08	10.86	-74.34
O=C([O-])C1=CN(CC(=O)N2CCC(OCC[NH+]3CCCC3)CC2)N=N1	REAL300004620962	0	50	0.0	-87.28	389.25	6.79	-80.49
CC1=NC(C(=O)N2CCC(OCC[NH+]3CCCC3)CC2)=CC=C1C(=O)[O-]	REAL300004620963	0	53	0.0	-66.90	402.51	9.52	-57.38
O=C([O-])C1=CC=C(C(=O)N2CCC(OCC[NH+]3CCCC3)CC2)C=C1	REAL300004620964	0	51	0.0	-72.93	387.90	9.84	-63.09
O=C([O-])[C@@H]1CC[C@H](C(=O)N2CCC(OCC[NH+]3CCCC3)CC2)C1	REAL300004620965	0	54	0.0	-81.59	390.05	9.51	-72.08
O=C([O-])CC1=CC=CC(C(=O)N2CCC(OCC[NH+]3CCCC3)CC2)=C1	REAL300004620966	0	54	0.0	-81.25	408.29	10.55	-70.70
O=C([O-])CC1=C(C(=O)N2CCC(OCC[NH+]3CCCC3)CC2)C=CO1	REAL300004620967	0	51	0.0	-74.18	390.23	8.87	-65.31
CC1=COC(CC(=O)[O-])=C1C(=O)N1CCC(OCC[NH+]2CCCC2)CC1	REAL300004620968	0	54	0.0	-61.45	407.08	9.38	-52.07
O=C([O-])C1=CC=NC(C(=O)N2CCC(OCC[NH+]3CCCC3)CC2)=C1	REAL300004620969	0	50	0.0	-75.69	382.08	8.91	-66.78
O=C([O-])C12CC(C(=O)N3CCC(OCC[NH+]4CCCC4)CC3)(C1)C2	REAL300004620970	0	52	0.0	-72.35	385.53	9.50	-62.85
O=C([O-])C1(C(=O)N2CCC(OCC[NH+]3CCCC3)CC2)CCC1	REAL300004620971	0	51	0.0	-62.98	368.66	8.72	-54.26
CC(C)(C(=O)[O-])C(=O)N1CCC(OCC[NH+]2CCCC2)CC1	REAL300004620972	0	50	0.0	-61.12	356.69	7.99	-53.13
O=C([O-])C1CCC(CC(=O)N2CCC(OCC[NH+]3CCCC3)CC2)CC1	REAL300004620973	0	60	0.0	-71.14	423.88	10.86	-60.28
O=C([O-])C12CCC(C(=O)N3CCC(OCC[NH+]4CCCC4)CC3)(CC1)C2	REAL300004620974	0	58	0.0	-80.92	413.77	10.23	-70.69
O=C([O-])C12CCC(C(=O)N3CCC(OCC[NH+]4CCCC4)CC3)(CC1)CC2	REAL300004620975	0	61	0.0	-74.51	421.46	10.43	-64.08
CC(C)(CC(=O)[O-])CC(=O)N1CCC(OCC[NH+]2CCCC2)CC1	REAL300004620976	0	56	0.0	-74.02	396.57	9.61	-64.41
O=C([O-])CCCC(=O)N1CCC(OCC[NH+]2CCCC2)CC1	REAL300004620977	0	50	0.0	-78.09	374.21	8.78	-69.31
CC(CC(=O)[O-])CC(=O)N1CCC(OCC[NH+]2CCCC2)CC1	REAL300004620978	0	53	0.0	-76.69	386.82	9.25	-67.44
O=C([O-])C1=C2N=CC=C(C(=O)N3CCC(OCC[NH+]4CCCC4)CC3)N2N=C1	REAL300004620979	0	53	0.0	-88.10	415.43	8.83	-79.27
O=C([O-])CC1=C(C(=O)N2CCC(OCC[NH+]3CCCC3)CC2)NC2=CC=CC=C21	REAL300004620980	0	58	0.0	-80.34	440.91	10.40	-69.94
O=C([O-])C1=CC(C(=O)N2CCC(OCC[NH+]3CCCC3)CC2)=NO1	REAL300004620981	0	47	0.0	-65.15	365.40	8.01	-57.14
O=C([O-])C1(C(=O)N2CCC(OCC[NH+]3CCCC3)CC2)CCCC1	REAL300004620982	0	54	0.0	-65.69	382.22	9.20	-56.49
CC1=C(C(=O)N2CCC(OCC[NH+]3CCCC3)CC2)C=C(C(=O)[O-])O1	REAL300004620983	0	51	0.0	-68.67	391.29	9.08	-59.59
CC1=C(C(=O)[O-])OC(C(=O)N2CCC(OCC[NH+]3CCCC3)CC2)=C1	REAL300004620984	0	51	0.0	-63.73	388.91	9.11	-54.62
O=C([O-])C1=CN(CC(=O)N2CCC(OCC[NH+]3CCCC3)CC2)N=C1	REAL300004620985	0	51	0.0	-83.50	394.12	8.28	-75.22
O=C([O-])C=CC1=CC=C(C(=O)N2CCC(OCC[NH+]3CCCC3)CC2)O1	REAL300004620986	0	52	0.0	-66.28	404.13	9.77	-56.51
O=C([O-])C1(C(=O)N2CCC(OCC[NH+]3CCCC3)CC2)CC2(CCC2)C1	REAL300004620987	0	58	0.0	-62.62	412.95	10.43	-52.19
O=C([O-])COC1=CC=C(C(=O)N2CCC(OCC[NH+]3CCCC3)CC2)C=C1	REAL300004620988	0	55	0.0	-72.74	418.91	10.12	-62.62
O=C([O-])CSCCC(=O)N1CCC(OCC[NH+]2CCCC2)CC1	REAL300004620989	0	51	0.0	-71.81	397.24	9.37	-62.44
O=C([O-])C1=CC=C(C(=O)N2CCC(OCC[NH+]3CCCC3)CC2)N=C1	REAL300004620990	0	50	0.0	-64.67	381.92	8.91	-55.76
O=C([O-])COCC(=O)N1CCC(OCC[NH+]2CCCC2)CC1	REAL300004620991	0	48	0.0	-81.02	366.34	8.05	-72.97
CN1N=C(C(=O)[O-])C=C1C(=O)N1CCC(OCC[NH+]2CCCC2)CC1	REAL300004620992	0	51	0.0	-72.60	386.19	7.51	-65.09
C[C@@H]1C[C@H](C(=O)N2CCC(OCC[NH+]3CCCC3)CC2)O[C@H]1C(=O)[O-]	REAL300004620993	0	55	0.0	-81.51	407.20	9.14	-72.37
CC(C)(CCC(=O)[O-])C(=O)N1CCC(OCC[NH+]2CCCC2)CC1	REAL300004620994	0	56	0.0	-80.83	396.18	9.11	-71.72
O=C([O-])CC1=CC=C(C(=O)N2CCC(OCC[NH+]3CCCC3)CC2)C=C1	REAL300004620995	0	54	0.0	-73.61	410.05	10.63	-62.98
O=C([O-])C=CC1=CC=C(C(=O)N2CCC(OCC[NH+]3CCCC3)CC2)C=C1	REAL300004620996	0	55	0.0	-74.75	419.95	11.12	-63.63
O=C([O-])C1=COC(C=CC(=O)N2CCC(OCC[NH+]3CCCC3)CC2)=C1	REAL300004620997	0	52	0.0	-74.93	405.40	9.60	-65.33
O=C([O-])CCC1=CC=CC=C1C(=O)N1CCC(OCC[NH+]2CCCC2)CC1	REAL300004620998	0	57	0.0	-78.15	426.48	11.26	-66.89
O=C([O-])C1=C(COCC(=O)N2CCC(OCC[NH+]3CCCC3)CC2)OC=N1	REAL300004620999	0	54	0.0	-85.87	420.18	5.94	-79.93
O=C([O-])C1=CC=C(C=CC(=O)N2CCC(OCC[NH+]3CCCC3)CC2)O1	REAL300004621000	0	52	0.0	-70.31	406.91	9.93	-60.38
O=C([O-])[C@@H]1CC[C@H](C(=O)N2CCC(OCC[NH+]3CCCC3)CC2)C1	REAL300004621001	0	54	0.0	-81.59	390.05	9.51	-72.08
CC1=CC=C(C(=O)N2CCC(OCC[NH+]3CCCC3)CC2)C=C1C(=O)[O-]	REAL300004621002	0	54	0.0	-81.74	401.02	10.29	-71.45
O=C([O-])C1=CN=CC(C(=O)N2CCC(OCC[NH+]3CCCC3)CC2)=C1	REAL300004621003	0	50	0.0	-64.60	382.84	8.05	-56.55
CC1=NC=C(C(=O)[O-])C=C1C(=O)N1CCC(OCC[NH+]2CCCC2)CC1	REAL300004621004	0	53	0.0	-66.17	400.59	8.64	-57.53
O=C([O-])C1=NN(CC(=O)N2CCC(OCC[NH+]3CCCC3)CC2)C=C1	REAL300004621005	0	51	0.0	-95.92	393.43	8.29	-87.63
O=C([O-])C1=NN(CCCC(=O)N2CCC(OCC[NH+]3CCCC3)CC2)C=C1	REAL300004621006	0	57	0.0	-95.35	437.09	9.71	-85.64
O=C([O-])[C@@H]1CC[C@@H]1C(=O)N1CCC(OCC[NH+]2CCCC2)CC1	REAL300004621007	0	51	0.0	-69.22	376.25	8.64	-60.58
O=C([O-])CC[C@@H]1CC[C@H](C(=O)N2CCC(OCC[NH+]3CCCC3)CC2)O1	REAL300004621008	0	58	0.0	-82.66	428.17	9.96	-72.70
O=C([O-])[C@@H]1CO[C@H](CCC(=O)N2CCC(OCC[NH+]3CCCC3)CC2)C1	REAL300004621009	0	58	0.0	-74.14	431.48	8.74	-65.40
O=C([O-])[C@@H]1CC[C@@H]1C(=O)N1CCC(OCC[NH+]2CCCC2)CC1	REAL300004621010	0	51	0.0	-69.22	376.25	8.64	-60.58
O=C([O-])[C@@H]1C[C@@H]1C(=O)N1CCC(OCC[NH+]2CCCC2)CC1	REAL300004621011	0	48	0.0	-69.53	362.35	8.58	-60.95
CC1=C(C(=O)N2CCC(OCC[NH+]3CCCC3)CC2)OC(C(=O)[O-])=C1	REAL300004621012	0	51	0.0	-63.80	389.04	9.23	-54.57
O=C([O-])[C@H]1C2C=CC(CC2)[C@H]1C(=O)N1CCC(OCC[NH+]2CCCC2)CC1	REAL300004621013	0	59	0.0	-72.39	419.31	10.93	-61.46
CCC(C(=O)[O-])C(=O)N1CCC(OCC[NH+]2CCCC2)CC1	REAL300004621014	0	50	0.0	-60.46	359.52	8.31	-52.15
CC(C)C(C(=O)[O-])C(=O)N1CCC(OCC[NH+]2CCCC2)CC1	REAL300004621015	0	53	0.0	-60.21	375.35	8.88	-51.33
O=C([O-])[C@@H]1CCCC[C@@H]1C(=O)N1CCC(OCC[NH+]2CCCC2)CC1	REAL300004621016	0	57	0.0	-76.34	399.41	10.59	-65.75
O=C([O-])[C@@H]1C[C@H]1C(=O)N1CCC(OCC[NH+]2CCCC2)CC1	REAL300004621018	0	48	0.0	-72.16	364.37	8.28	-63.88
O=C([O-])C1(C(=O)N2CCC(OCC[NH+]3CCCC3)CC2)CC1C1=CC=CC=C1	REAL300004621019	0	58	0.0	-68.32	429.43	11.61	-56.71
O=C([O-])CC1=C(C(=O)N2CCC(OCC[NH+]3CCCC3)CC2)NC2=CC=CC=C21	REAL300004621020	0	58	0.0	-80.34	440.91	10.40	-69.94
O=C([O-])C1=CN(CC(=O)N2CCC(OCC[NH+]3CCCC3)CC2)C2=CC=CC=C12	REAL300004621021	0	58	0.0	-94.19	445.43	12.26	-81.93
O=C([O-])C1CC12CC(C(=O)N1CCC(OCC[NH+]3CCCC3)CC1)C2	REAL300004621022	0	55	0.0	-83.57	410.29	10.52	-73.05
O=C([O-])[C@H]1C[C@@H](C(=O)N2CCC(OCC[NH+]3CCCC3)CC2)C1	REAL300004621023	0	51	0.0	-79.13	379.05	9.13	-70.00
CC(C)[C@@]1(C(=O)[O-])C[C@@H]1C(=O)N1CCC(OCC[NH+]2CCCC2)CC1	REAL300004621024	0	57	0.0	-87.54	418.65	11.01	-76.53
CC1=CC=C(C(=O)[O-])C=C1C(=O)N1CCC(OCC[NH+]2CCCC2)CC1	REAL300004621025	0	54	0.0	-69.93	406.28	10.50	-59.43
CC1(C(=O)[O-])CC(C(=O)N2CCC(OCC[NH+]3CCCC3)CC2)C1	REAL300004621026	0	54	0.0	-68.14	395.64	9.53	-58.61
O=C([O-])C1=C(C(=O)N2CCC(OCC[NH+]3CCCC3)CC2)C=CS1	REAL300004621027	0	48	0.0	-82.22	375.48	9.71	-72.51
O=C([O-])C1=NNC(C(=O)N2CCC(OCC[NH+]3CCCC3)CC2)=C1	REAL300004621028	0	48	0.0	-78.58	368.15	6.61	-71.97
CC1=C(C(=O)[O-])C=NC=C1C(=O)N1CCC(OCC[NH+]2CCCC2)CC1	REAL300004621029	0	53	0.0	-72.08	395.88	8.46	-63.62
CCCC(C(=O)[O-])C(=O)N1CCC(OCC[NH+]2CCCC2)CC1	REAL300004621030	0	53	0.0	-60.74	381.02	9.07	-51.67
CC1=CC(C(=O)[O-])=CC=C1C(=O)N1CCC(OCC[NH+]2CCCC2)CC1	REAL300004621031	0	54	0.0	-73.23	405.34	10.45	-62.78
O=C([O-])C1=CC=C(C(=O)N2CCC(OCC[NH+]3CCCC3)CC2)C(Cl)=C1	REAL300004621032	0	51	0.0	-71.46	402.03	10.31	-61.15
O=C([O-])C1CC2(C1)CC(C(=O)N1CCC(OCC[NH+]3CCCC3)CC1)C2	REAL300004621033	0	58	0.0	-76.12	427.31	10.96	-65.16
COC1=CC(C(=O)[O-])=NC(C(=O)N2CCC(OCC[NH+]3CCCC3)CC2)=C1	REAL300004621034	0	54	0.0	-59.64	412.34	8.19	-51.45
CN1C(C(=O)[O-])=CC=C1C(=O)N1CCC(OCC[NH+]2CCCC2)CC1	REAL300004621035	0	52	0.0	-74.63	386.53	9.04	-65.59
O=C([O-])C1(C(=O)N2CCC(OCC[NH+]3CCCC3)CC2)CC=CC1	REAL300004621036	0	52	0.0	-65.56	375.14	9.12	-56.44
O=C([O-])CCC1=CC=C(C(=O)N2CCC(OCC[NH+]3CCCC3)CC2)C=C1	REAL300004621037	0	57	0.0	-72.84	431.45	11.43	-61.41
CC1=NNC(C(=O)N2CCC(OCC[NH+]3CCCC3)CC2)=C1C(=O)[O-]	REAL300004621038	0	51	0.0	-79.92	383.60	7.87	-72.05
CC1=C(C(=O)[O-])C(C(=O)N2CCC(OCC[NH+]3CCCC3)CC2)=NN1	REAL300004621038	1	51	0.0	-83.46	382.19	8.33	-75.13
O=C([O-])CC1(CC(=O)N2CCC(OCC[NH+]3CCCC3)CC2)CC1	REAL300004621039	0	54	0.0	-68.91	401.33	9.92	-58.99
O=C([O-])C1C(F)(F)C12CC(C(=O)N1CCC(OCC[NH+]3CCCC3)CC1)C2	REAL300004621040	0	55	0.0	-86.16	420.44	10.60	-75.56
O=C([O-])C1=NC(C(=O)N2CCC(OCC[NH+]3CCCC3)CC2)=CS1	REAL300004621041	0	47	0.0	-59.74	373.97	7.75	-51.99
COC(C(=O)[O-])C(=O)N1CCC(OCC[NH+]2CCCC2)CC1	REAL300004621042	0	48	0.0	-69.53	360.10	7.52	-62.01
C[C@]1(C(=O)N2CCC(OCC[NH+]3CCCC3)CC2)C[C@H]1C(=O)[O-]	REAL300004621043	0	51	0.0	-73.22	378.47	8.81	-64.41
CC1=C(C(=O)N2CCC(OCC[NH+]3CCCC3)CC2)C=C(C(=O)[O-])S1	REAL300004621044	0	51	0.0	-67.21	398.76	9.66	-57.55
CC1=C(C(=O)[O-])C=CC(F)=C1C(=O)N1CCC(OCC[NH+]2CCCC2)CC1	REAL300004621045	0	54	0.0	-68.26	415.65	10.53	-57.73
O=C([O-])C1=NC=CC=C1CCC(=O)N1CCC(OCC[NH+]2CCCC2)CC1	REAL300004621046	0	56	0.0	-80.27	420.98	9.64	-70.63
O=C([O-])C12CC(C(=O)N3CCC(OCC[NH+]4CCCC4)CC3)(C1)OC2	REAL300004621047	0	53	0.0	-69.39	395.28	7.97	-61.42
O=C([O-])C1=CC=C(/C=C/C(=O)N2CCC(OCC[NH+]3CCCC3)CC2)C=C1	REAL300004621048	0	55	0.0	-77.31	420.86	11.36	-65.95
CC1CC1(C(=O)[O-])C(=O)N1CCC(OCC[NH+]2CCCC2)CC1	REAL300004621049	0	51	0.0	-65.50	377.36	8.94	-56.56
O=C([O-])C1(C(=O)N2CCC(OCC[NH+]3CCCC3)CC2)CC2(CCC2)C1	REAL300004621050	0	58	0.0	-62.62	412.95	10.43	-52.19
CN1N=CC(C(=O)[O-])=C1C(=O)N1CCC(OCC[NH+]2CCCC2)CC1	REAL300004621051	0	51	0.0	-78.60	394.03	7.47	-71.13
O=C([O-])C1=CSC2=C1NC(C(=O)N1CCC(OCC[NH+]3CCCC3)CC1)=C2	REAL300004621052	0	52	0.0	-65.82	409.49	9.37	-56.45
O=C([O-])C1=CC2=C(C=C(C(=O)N3CCC(OCC[NH+]4CCCC4)CC3)N2)S1	REAL300004621053	0	52	0.0	-74.30	409.70	9.49	-64.81
O=C([O-])C1=COC2=C1NC(C(=O)N1CCC(OCC[NH+]3CCCC3)CC1)=C2	REAL300004621054	0	52	0.0	-66.90	400.82	8.51	-58.39
CC1=C(C(=O)[O-])C=CC=C1C(=O)N1CCC(OCC[NH+]2CCCC2)CC1	REAL300004621055	0	54	0.0	-77.47	400.59	10.35	-67.12
O=C([O-])C1=CC=C(C=CC(=O)N2CCC(OCC[NH+]3CCCC3)CC2)C=N1	REAL300004621056	0	54	0.0	-78.08	416.59	9.56	-68.52
C=C1CCC1(C(=O)[O-])C(=O)N1CCC(OCC[NH+]2CCCC2)CC1	REAL300004621057	0	52	0.0	-67.93	381.32	9.04	-58.89
O=C([O-])C1=CSC(C(=O)N2CCC(OCC[NH+]3CCCC3)CC2)=C1	REAL300004621058	0	48	0.0	-81.52	377.88	8.79	-72.73
O=C([O-])[C@H]1[C@@H]2CC[C@@H](O2)[C@H]1C(=O)N1CCC(OCC[NH+]2CCCC2)CC1	REAL300004621059	0	56	0.0	-78.16	408.35	8.15	-70.01
O=C([O-])C1=CC=CC2=C(C(=O)N3CCC(OCC[NH+]4CCCC4)CC3)C=CC=C12	REAL300004621060	0	57	0.0	-76.97	426.32	11.89	-65.08
CC(C)[C@]1(C(=O)N2CCC(OCC[NH+]3CCCC3)CC2)C[C@H]1C(=O)[O-]	REAL300004621061	0	57	0.0	-70.47	410.16	9.75	-60.72
CC1=CC(C(=O)[O-])=CC=C1CC(=O)N1CCC(OCC[NH+]2CCCC2)CC1	REAL300004621062	0	57	0.0	-87.31	428.75	11.31	-76.00
O=C([O-])C1=CSC(CC(=O)N2CCC(OCC[NH+]3CCCC3)CC2)=C1	REAL300004621063	0	51	0.0	-82.58	403.62	9.99	-72.59
O=C([O-])C1=CC=C(CC(=O)N2CCC(OCC[NH+]3CCCC3)CC2)C=C1F	REAL300004621064	0	54	0.0	-87.80	416.62	10.88	-76.92
CC1(C)[C@H](C(=O)[O-])[C@@H]1C(=O)N1CCC(OCC[NH+]2CCCC2)CC1	REAL300004621065	0	54	0.0	-73.41	393.65	9.67	-63.74
O=C([O-])C12CCC(C(=O)N3CCC(OCC[NH+]4CCCC4)CC3)(CC1)CC2	REAL300004621066	0	61	0.0	-74.51	421.46	10.43	-64.08
O=C([O-])C1CCC[N@H+](CC(=O)N2CCC(OC3=CC=CC=N3)C2)C1	REAL300004621143	0	47	0.0	-50.09	367.24	6.89	-43.20
O=C([O-])C1CCC[N@@H+](CC(=O)N2CCC(OC3=CC=CC=N3)C2)C1	REAL300004621143	1	47	0.0	-49.42	367.36	6.87	-42.55
CCN(CCC[NH+]1CCCC1)C(=O)C1=CC=C(C(=O)[O-])C=C1	REAL300004621191	0	46	0.0	-72.63	351.71	9.93	-62.70
CCN(CCC[NH+]1CCCC1)C(=O)C1=CC=CC(OCC(=O)[O-])=C1	REAL300004621192	0	50	0.0	-72.48	386.31	10.34	-62.14
CCN(CCC[NH+]1CCCC1)C(=O)C1=CC=CC(C(=O)[O-])=C1	REAL300004621193	0	46	0.0	-77.35	352.12	9.96	-67.39
CCN(CCC[NH+]1CCCC1)C(=O)C1=CC=C(C(=O)[O-])S1	REAL300004621194	0	43	0.0	-71.85	343.37	8.81	-63.04
CCN(CCC[NH+]1CCCC1)C(=O)C1=CC=CC(C(=O)[O-])=N1	REAL300004621195	0	45	0.0	-63.02	352.37	9.63	-53.39
CCN(CCC[NH+]1CCCC1)C(=O)C1=CC=CC=C1SC(C)C(=O)[O-]	REAL300004621196	0	53	0.0	-76.64	416.03	11.94	-64.70
CCOC1=CC(C(=O)N(CC)CCC[NH+]2CCCC2)=CC=C1OCC(=O)[O-]	REAL300004621197	0	57	0.0	-76.78	437.33	11.01	-65.77
CCN(CCC[NH+]1CCCC1)C(=O)CCC1=CC=C(C(=O)[O-])C=C1	REAL300004621198	0	52	0.0	-76.06	404.59	11.95	-64.11
CCN(CCC[NH+]1CCCC1)C(=O)C1=CC=NC(C(=O)[O-])=C1	REAL300004621199	0	45	0.0	-80.31	348.42	8.25	-72.06
CCN(CCC[NH+]1CCCC1)C(=O)C=CC1=CC=C(C(=O)[O-])C=C1	REAL300004621200	0	50	0.0	-75.20	394.06	11.71	-63.49
CCN(CCC[NH+]1CCCC1)C(=O)CNS(=O)(=O)C1=CC=C(C(=O)[O-])C=C1	REAL300004621201	0	54	0.0	-72.89	437.26	6.81	-66.08
CCN(CCC[NH+]1CCCC1)C(=O)C1=CC(C(=O)[O-])=CC([N+](=O)[O-])=C1	REAL300004621202	0	48	0.0	-63.00	380.29	10.63	-52.37
CCN(CCC[NH+]1CCCC1)C(=O)C1=CC(C(=O)[O-])=CC([N+](=O)[O-])=C1	REAL300004621203	0	48	0.0	-63.00	380.29	10.63	-52.37
CCN(CCC[NH+]1CCCC1)C(=O)C1=CC=C(N2N=CC(C(=O)[O-])=C2C)C=C1	REAL300004621204	0	56	0.0	-76.61	425.09	11.39	-65.22
CCN(CCC[NH+]1CCCC1)C(=O)C1=CC(C(=O)[O-])=NN1C1=CC=CC=C1	REAL300004621205	0	53	0.0	-77.72	408.35	11.05	-66.67
CCN(CCC[NH+]1CCCC1)C(=O)CCC1=CC=CC=C1C(=O)[O-]	REAL300004621206	0	52	0.0	-71.69	391.92	11.56	-60.13
CCN(CCC[NH+]1CCCC1)C(=O)C1=CC(C)=C(OCC(=O)[O-])C(C)=C1	REAL300004621207	0	56	0.0	-73.16	430.34	11.88	-61.28
CCN(CCC[NH+]1CCCC1)C(=O)CC1=CC=CC(C(=O)[O-])=C1	REAL300004621208	0	49	0.0	-74.11	383.20	11.13	-62.98
CCN(CCC[NH+]1CCCC1)C(=O)C1CCCC(C(=O)[O-])C1	REAL300004621209	0	52	0.0	-75.62	371.83	10.24	-65.38
CCN(CCC[NH+]1CCCC1)C(=O)C1=CC=C(C(=O)[O-])N=C1	REAL300004621210	0	45	0.0	-73.63	348.29	8.13	-65.50
CCN(CCC[NH+]1CCCC1)C(=O)C1=CC=C(C(=O)[O-])C=N1	REAL300004621211	0	45	0.0	-65.05	351.62	9.66	-55.39
CCN(CCC[NH+]1CCCC1)C(=O)C1=CC=C(C(=O)[O-])C=C1F	REAL300004621212	0	46	0.0	-70.13	356.99	10.04	-60.09
CCN(CCC[NH+]1CCCC1)C(=O)C1=CN=C(C(=O)[O-])C=N1	REAL300004621213	0	44	0.0	-67.62	346.98	7.87	-59.75
CCN(CCC[NH+]1CCCC1)C(=O)[C@H]1CC[C@H](C(=O)[O-])CC1	REAL300004621214	0	52	0.0	-70.95	377.69	10.30	-60.65
CCN(CCC[NH+]1CCCC1)C(=O)C1CCC(C(=O)[O-])CC1	REAL300004621215	0	52	0.0	-67.92	373.28	10.30	-57.62
CCN(CCC[NH+]1CCCC1)C(=O)CC1=CC=C(C(=O)[O-])C=C1	REAL300004621216	0	49	0.0	-79.16	379.17	11.02	-68.14
CCN(CCC[NH+]1CCCC1)C(=O)CN1C=C(C(=O)[O-])N=N1	REAL300004621217	0	45	0.0	-80.25	356.32	6.96	-73.29
CCN(CCC[NH+]1CCCC1)C(=O)C1=CC=C(C(=O)[O-])C(C)=N1	REAL300004621218	0	48	0.0	-65.26	367.26	10.20	-55.06
CCN(CCC[NH+]1CCCC1)C(=O)C1=CC(Br)=CC(C(=O)[O-])=C1	REAL300004621219	0	46	0.0	-71.85	373.39	10.56	-61.29
CCN(CCC[NH+]1CCCC1)C(=O)C1=CC=C(C(=O)[O-])C=C1	REAL300004621220	0	46	0.0	-72.63	351.71	9.93	-62.70
CCN(CCC[NH+]1CCCC1)C(=O)C1=CC=CC(CC(=O)[O-])=C1	REAL300004621221	0	49	0.0	-70.29	374.28	10.73	-59.56
CCN(CCC[NH+]1CCCC1)C(=O)C1=CC=CC=C1C1=CC=CC=C1C(=O)[O-]	REAL300004621222	0	56	0.0	-74.11	430.45	13.99	-60.12
CCN(CCC[NH+]1CCCC1)C(=O)C1=C(CC(=O)[O-])OC=C1	REAL300004621223	0	46	0.0	-72.42	359.09	8.98	-63.44
CCN(CCC[NH+]1CCCC1)C(=O)C1=C(CC(=O)[O-])OC=C1C	REAL300004621224	0	49	0.0	-52.45	377.55	9.64	-42.81
CCN(CCC[NH+]1CCCC1)C(=O)C1=CC(C(=O)[O-])=CC=N1	REAL300004621225	0	45	0.0	-70.49	351.82	9.68	-60.81
CCN(CCC[NH+]1CCCC1)C(=O)CC1CCC(C(=O)[O-])CC1	REAL300004621226	0	55	0.0	-74.34	399.29	11.28	-63.06
CCN(CCC[NH+]1CCCC1)C(=O)C12CCC(C(=O)[O-])(CC1)C2	REAL300004621227	0	53	0.0	-78.05	380.41	10.42	-67.63
CCN(CCC[NH+]1CCCC1)C(=O)C12CCC(C(=O)[O-])(CC1)CC2	REAL300004621228	0	56	0.0	-73.60	383.92	10.47	-63.13
CCN(CCC[NH+]1CCCC1)C(=O)C1=CC=NC2=C(C(=O)[O-])C=NN21	REAL300004621229	0	48	0.0	-84.76	377.73	8.87	-75.89
CCN(CCC[NH+]1CCCC1)C(=O)C1=C(CC(=O)[O-])C2=CC=CC=C2N1	REAL300004621230	0	53	0.0	-57.98	413.32	10.80	-47.18
CCN(CCC[NH+]1CCCC1)C(=O)CC1CCCC2=CC=C(C(=O)[O-])C=C21	REAL300004621231	0	59	0.0	-70.01	435.07	13.26	-56.75
CCN(CCC[NH+]1CCCC1)C(=O)C1=C(C)OC(C(=O)[O-])=C1	REAL300004621232	0	46	0.0	-69.46	352.32	9.10	-60.36
CCN(CCC[NH+]1CCCC1)C(=O)C1=CC(C)=C(C(=O)[O-])O1	REAL300004621233	0	46	0.0	-65.39	354.83	9.31	-56.08
CCN(CCC[NH+]1CCCC1)C(=O)CN1C=C(C(=O)[O-])C=N1	REAL300004621234	0	46	0.0	-77.55	365.28	8.56	-68.99
CCN(CCC[NH+]1CCCC1)C(=O)C1=CC=C(C=CC(=O)[O-])O1	REAL300004621235	0	47	0.0	-68.04	372.55	10.06	-57.98
CCN(CCC[NH+]1CCCC1)C(=O)C1(C(=O)[O-])CC2(CCC2)C1	REAL300004621236	0	53	0.0	-63.74	382.56	10.64	-53.10
CCN(CCC[NH+]1CCCC1)C(=O)C1=CC=C(OCC(=O)[O-])C=C1	REAL300004621237	0	50	0.0	-71.68	382.72	10.22	-61.46
CCN(CCC[NH+]1CCCC1)C(=O)C1CC(C(=O)[O-])=NN1C1=CC=CC=C1	REAL300004621238	0	55	0.0	-75.32	415.54	10.53	-64.79
CCN(CCC[NH+]1CCCC1)C(=O)CCSCC(=O)[O-]	REAL300004621239	0	46	0.0	-68.65	364.33	9.53	-59.12
CCN(CCC[NH+]1CCCC1)C(=O)C1=CC=C(C(=O)[O-])C=N1	REAL300004621240	0	45	0.0	-65.05	351.62	9.66	-55.39
CCN(CCC[NH+]1CCCC1)C(=O)C1=CC(C(=O)[O-])=NN1C	REAL300004621241	0	46	0.0	-74.58	352.05	7.63	-66.95
CCN(CCC[NH+]1CCCC1)C(=O)[C@H]1C[C@@H](C)[C@H](C(=O)[O-])O1	REAL300004621242	0	50	0.0	-79.57	377.53	9.83	-69.74
CCN(CCC[NH+]1CCCC1)C(=O)C1=CC=C(CC(=O)[O-])C=C1	REAL300004621243	0	49	0.0	-68.65	373.85	10.71	-57.94
CCN(CCC[NH+]1CCCC1)C(=O)C1=CC=C(C=CC(=O)[O-])C=C1	REAL300004621244	0	50	0.0	-73.66	383.81	11.23	-62.43
CCN(CCC[NH+]1CCCC1)C(=O)C=CC1=CC(C(=O)[O-])=CO1	REAL300004621245	0	47	0.0	-72.07	378.58	9.95	-62.12
CCN(CCC[NH+]1CCCC1)C(=O)C1=CC=CC=C1CCC(=O)[O-]	REAL300004621246	0	52	0.0	-75.23	396.00	11.58	-63.65
CCN(CCC[NH+]1CCCC1)C(=O)COCC1=C(C(=O)[O-])N=CO1	REAL300004621247	0	49	0.0	-76.79	391.31	6.22	-70.57
CCN(CCC[NH+]1CCCC1)C(=O)C=CC1=CC=C(C(=O)[O-])O1	REAL300004621248	0	47	0.0	-70.28	376.12	10.19	-60.09
CCN(CCC[NH+]1CCCC1)C(=O)C1=CC=C(C)C(C(=O)[O-])=C1	REAL300004621249	0	49	0.0	-74.79	370.83	10.58	-64.21
CCN(CCC[NH+]1CCCC1)C(=O)C1=CN=CC(C(=O)[O-])=C1	REAL300004621250	0	45	0.0	-71.44	347.58	8.11	-63.33
CCN(CCC[NH+]1CCCC1)C(=O)C1=CC(C(=O)[O-])=CN=C1C	REAL300004621251	0	48	0.0	-63.83	375.13	9.00	-54.83
CCN(CCC[NH+]1CCCC1)C(=O)CN1C=CC(C(=O)[O-])=N1	REAL300004621252	0	46	0.0	-88.74	364.60	8.58	-80.16
CCN(CCC[NH+]1CCCC1)C(=O)CCCN1C=CC(C(=O)[O-])=N1	REAL300004621253	0	52	0.0	-88.77	408.21	10.00	-78.77
CCN(CCC[NH+]1CCCC1)C(=O)[C@H]1CC[C@@H](CCC(=O)[O-])O1	REAL300004621254	0	53	0.0	-78.19	399.18	10.25	-67.94
CCN(CCC[NH+]1CCCC1)C(=O)CC[C@@H]1C[C@H](C(=O)[O-])CO1	REAL300004621255	0	53	0.0	-71.85	401.33	9.25	-62.60
CCN(CCC[NH+]1CCCC1)C(=O)C1=C(C)C=C(C(=O)[O-])O1	REAL300004621256	0	46	0.0	-65.68	359.29	9.61	-56.07
CCN(CCC[NH+]1CCCC1)C(=O)[C@@H]1C2C=CC(CC2)[C@@H]1C(=O)[O-]	REAL300004621257	0	54	0.0	-66.65	377.90	11.46	-55.19
CCN(CCC[NH+]1CCCC1)C(=O)[C@H]1CCCC[C@H]1C(=O)[O-]	REAL300004621258	0	52	0.0	-62.82	365.05	10.73	-52.09
CCN(CCC[NH+]1CCCC1)C(=O)C1(C(=O)[O-])CC1C1=CC=CC=C1	REAL300004621260	0	53	0.0	-61.82	396.14	11.76	-50.06
CCN(CCC[NH+]1CCCC1)C(=O)C1=C(CC(=O)[O-])C2=CC=CC=C2N1	REAL300004621261	0	53	0.0	-57.98	413.32	10.80	-47.18
CCN(CCC[NH+]1CCCC1)C(=O)CN1C=C(C(=O)[O-])C2=CC=CC=C21	REAL300004621262	0	53	0.0	-84.90	410.90	12.32	-72.58
CCN(CCC[NH+]1CCCC1)C(=O)C1CC2(CC2C(=O)[O-])C1	REAL300004621263	0	50	0.0	-74.31	378.34	10.71	-63.60
CCN(CCC[NH+]1CCCC1)C(=O)[C@H]1C[C@]1(C(=O)[O-])C(C)C	REAL300004621264	0	52	0.0	-75.27	385.10	11.16	-64.11
CCN(CCC[NH+]1CCCC1)C(=O)C1=CC(C(=O)[O-])=CC=C1C	REAL300004621265	0	49	0.0	-66.30	378.28	10.69	-55.61
CCN(CCC[NH+]1CCCC1)C(=O)C1=C(C(=O)[O-])SC=C1	REAL300004621266	0	43	0.0	-77.76	347.64	10.12	-67.64
CCN(CCC[NH+]1CCCC1)C(=O)C1=CN=CC(C(=O)[O-])=C1C	REAL300004621267	0	48	0.0	-71.81	368.49	8.89	-62.92
CCN(CCC[NH+]1CCCC1)C(=O)C1=CC=C(C(=O)[O-])C=C1C	REAL300004621268	0	49	0.0	-73.83	377.95	10.82	-63.01
CCN(CCC[NH+]1CCCC1)C(=O)C1=CC=C(C(=O)[O-])C=C1Cl	REAL300004621269	0	46	0.0	-69.30	365.16	10.46	-58.84
CCN(CCC[NH+]1CCCC1)C(=O)C1CC2(CC(C(=O)[O-])C2)C1	REAL300004621270	0	53	0.0	-73.22	397.25	11.19	-62.03
CCN(CCC[NH+]1CCCC1)C(=O)C1=CC(OC)=CC(C(=O)[O-])=N1	REAL300004621271	0	49	0.0	-61.82	378.93	8.89	-52.93
CCN(CCC[NH+]1CCCC1)C(=O)C1=CC=C(C(=O)[O-])N1C	REAL300004621272	0	47	0.0	-72.23	349.25	9.07	-63.16
CCN(CCC[NH+]1CCCC1)C(=O)C1=CC=C(CCC(=O)[O-])C=C1	REAL300004621273	0	52	0.0	-70.74	395.25	11.52	-59.22
CCN(CCC[NH+]1CCCC1)C(=O)C1=C(C(=O)[O-])C(C)=NN1	REAL300004621274	0	46	0.0	-54.92	361.98	7.10	-47.82
CCN(CCC[NH+]1CCCC1)C(=O)C1=NNC(C)=C1C(=O)[O-]	REAL300004621274	1	46	0.0	-73.49	352.47	8.80	-64.69
CCN(CCC[NH+]1CCCC1)C(=O)C1CC2(C1)C(C(=O)[O-])C2(F)F	REAL300004621275	0	50	0.0	-69.06	386.96	10.75	-58.31
CCN(CCC[NH+]1CCCC1)C(=O)C1=CSC(C(=O)[O-])=N1	REAL300004621276	0	42	0.0	-60.94	344.24	8.46	-52.48
CCN(CCC[NH+]1CCCC1)C(=O)C1=C(C)SC(C(=O)[O-])=C1	REAL300004621277	0	46	0.0	-68.60	360.90	9.75	-58.85
CCN(CCC[NH+]1CCCC1)C(=O)C1=CC2=C(SC(C(=O)[O-])=C2)S1	REAL300004621278	0	46	0.0	-77.43	380.49	10.32	-67.11
CCN(CCC[NH+]1CCCC1)C(=O)C1=CC(OC)=CC(C(=O)[O-])=C1Cl	REAL300004621279	0	50	0.0	-71.73	388.75	9.51	-62.22
CCN(CCC[NH+]1CCCC1)C(=O)C1=C(F)C=CC(C(=O)[O-])=C1C	REAL300004621280	0	49	0.0	-63.42	379.77	10.60	-52.82
CCN(CCC[NH+]1CCCC1)C(=O)C1=CC2=C(C(=O)[O-])C=CC=C2S1	REAL300004621281	0	49	0.0	-83.32	385.62	11.05	-72.27
CCN(CCC[NH+]1CCCC1)C(=O)CCC1=CC=CN=C1C(=O)[O-]	REAL300004621282	0	51	0.0	-70.54	388.07	9.80	-60.74
CCN(CCC[NH+]1CCCC1)C(=O)C12CC(C(=O)[O-])(C1)CO2	REAL300004621283	0	48	0.0	-67.34	363.95	8.67	-58.67
CCN(CCC[NH+]1CCCC1)C(=O)/C=C/C1=CC=C(C(=O)[O-])C=C1	REAL300004621284	0	50	0.0	-75.71	392.45	11.60	-64.11
CCN(CCC[NH+]1CCCC1)C(=O)C1(C(=O)[O-])CC2(CCC2)C1	REAL300004621285	0	53	0.0	-63.74	382.56	10.64	-53.10
CCN(CCC[NH+]1CCCC1)C(=O)C1=C(C(=O)[O-])C=NN1C	REAL300004621286	0	46	0.0	-74.14	364.01	7.80	-66.34
CCN(CCC[NH+]1CCCC1)C(=O)C1=CC2=C(N1)C(C(=O)[O-])=CS2	REAL300004621287	0	47	0.0	-67.64	372.13	9.79	-57.85
CCN(CCC[NH+]1CCCC1)C(=O)C1=CC2=C(C=C(C(=O)[O-])S2)N1	REAL300004621288	0	47	0.0	-74.75	377.01	10.14	-64.61
CCN(CCC[NH+]1CCCC1)C(=O)C1=CC2=C(N1)C(C(=O)[O-])=CO2	REAL300004621289	0	47	0.0	-69.05	367.99	9.14	-59.91
CCN(CCC[NH+]1CCCC1)C(=O)C1=CC=CC(C(=O)[O-])=C1C	REAL300004621290	0	49	0.0	-78.50	373.43	10.75	-67.75
CCN(CCC[NH+]1CCCC1)C(=O)C=CC1=CC=C(C(=O)[O-])N=C1	REAL300004621291	0	49	0.0	-77.05	389.85	9.94	-67.11
CCN(CCC[NH+]1CCCC1)C(=O)C1=CC(C(=O)[O-])=CS1	REAL300004621292	0	43	0.0	-81.07	343.70	8.80	-72.27
CCN(CCC[NH+]1CCCC1)C(=O)[C@@H]1[C@H]2CC[C@H](O2)[C@@H]1C(=O)[O-]	REAL300004621293	0	51	0.0	-61.28	367.89	9.15	-52.13
CCN(CCC[NH+]1CCCC1)C(=O)C1=CC=CC2=C(C(=O)[O-])C=CC=C12	REAL300004621294	0	52	0.0	-78.36	399.47	12.28	-66.08
CCN(CCC[NH+]1CCCC1)C(=O)[C@@]1(C(C)C)C[C@H]1C(=O)[O-]	REAL300004621295	0	52	0.0	-62.73	372.89	9.82	-52.91
CCN(CCC[NH+]1CCCC1)C(=O)CC1=CC=C(C(=O)[O-])C=C1C	REAL300004621296	0	52	0.0	-79.87	394.27	11.38	-68.49
CCN(CCC[NH+]1CCCC1)C(=O)CC1=CC(C(=O)[O-])=CS1	REAL300004621297	0	46	0.0	-78.33	370.71	10.16	-68.17
CCN(CCC[NH+]1CCCC1)C(=O)CC1=CC=C(C(=O)[O-])C(F)=C1	REAL300004621298	0	49	0.0	-82.74	387.74	11.18	-71.56
CCN(CCC[NH+]1CCCC1)C(=O)C1=C2CCCCC2=C(C(=O)[O-])S1	REAL300004621299	0	53	0.0	-73.06	399.34	11.31	-61.75
CCN(CCC[NH+]1CCCC1)C(=O)C12CCC(C(=O)[O-])(CC1)CC2	REAL300004621300	0	56	0.0	-73.60	383.92	10.47	-63.13
CC1(C2=CC=CC=C2)CCCN(C(=O)C[N@@H+]2CCCC(C(=O)[O-])C2)CC1	REAL300004621382	0	56	0.0	-45.06	387.13	11.62	-33.44
CC1(C2=CC=CC=C2)CCCN(C(=O)C[N@H+]2CCCC(C(=O)[O-])C2)CC1	REAL300004621382	1	56	0.0	-48.58	394.73	12.08	-36.50
COC1=CC(OC)=C(OC)C=C1NC(=O)C[N@@H+]1CCCC(C(=O)[O-])C1	REAL300004621501	1	49	0.0	-52.29	377.48	5.93	-46.36
COC1=CC(OC)=C(OC)C=C1NC(=O)C[N@H+]1CCCC(C(=O)[O-])C1	REAL300004621501	1	49	0.0	-51.27	371.19	5.97	-45.30
CC[NH+](CC)CC1=CC=C(NC(=O)C2=CC=C(C(=O)[O-])C=C2)C=C1	REAL300004621542	0	46	0.0	-74.13	362.37	10.33	-63.80
CC[NH+](CC)CC1=CC=C(NC(=O)C2=CC=CC(OCC(=O)[O-])=C2)C=C1	REAL300004621543	0	50	0.0	-79.34	388.36	10.27	-69.07
CC[NH+](CC)CC1=CC=C(NC(=O)C2=CC=CC(C(=O)[O-])=C2)C=C1	REAL300004621544	0	46	0.0	-82.40	357.29	10.00	-72.40
CC[NH+](CC)CC1=CC=C(NC(=O)C2=CC=C(C(=O)[O-])S2)C=C1	REAL300004621545	0	43	0.0	-69.37	356.57	9.49	-59.88
CC[NH+](CC)CC1=CC=C(NC(=O)C2=CC=CC(C(=O)[O-])=N2)C=C1	REAL300004621546	0	45	0.0	-69.20	355.56	8.28	-60.92
CC[NH+](CC)CC1=CC=C(NC(=O)C2=CC=CC=C2SC(C)C(=O)[O-])C=C1	REAL300004621547	0	53	0.0	-80.12	416.19	12.11	-68.01
CC[NH+](CC)CC1=CC=C(NC(=O)CCC2=CC=C(C(=O)[O-])C=C2)C=C1	REAL300004621548	0	52	0.0	-78.81	408.38	11.81	-67.00
CC[NH+](CC)CC1=CC=C(NC(=O)C2=CC=NC(C(=O)[O-])=C2)C=C1	REAL300004621549	0	45	0.0	-84.47	353.47	8.23	-76.24
CC[NH+](CC)CC1=CC=C(NC(=O)C=CC2=CC=C(C(=O)[O-])C=C2)C=C1	REAL300004621550	0	50	0.0	-77.88	391.63	11.20	-66.68
CC[NH+](CC)CC1=CC=C(NC(=O)C2=CC(C(=O)[O-])=CC([N+](=O)[O-])=C2)C=C1	REAL300004621551	0	48	0.0	-73.11	391.64	10.99	-62.12
CC[NH+](CC)CC1=CC=C(NC(=O)C2=CC(C(=O)[O-])=CC([N+](=O)[O-])=C2)C=C1	REAL300004621552	0	48	0.0	-73.11	391.64	10.99	-62.12
CC[NH+](CC)CC1=CC=C(NC(=O)C2=CC(C(=O)[O-])=NN2C2=CC=CC=C2)C=C1	REAL300004621553	0	53	0.0	-78.53	416.86	11.08	-67.45
CC[NH+](CC)CC1=CC=C(NC(=O)C2=CC=C(C(=O)[O-])O2)C=C1	REAL300004621554	0	43	0.0	-67.10	348.73	8.73	-58.37
CC[NH+](CC)CC1=CC=C(NC(=O)CCC2=CC=CC=C2C(=O)[O-])C=C1	REAL300004621555	0	52	0.0	-73.73	400.35	11.53	-62.20
CC[NH+](CC)CC1=CC=C(NC(=O)C2=CC(C)=C(OCC(=O)[O-])C(C)=C2)C=C1	REAL300004621556	0	56	0.0	-75.84	436.32	12.05	-63.79
CC[NH+](CC)CC1=CC=C(NC(=O)CC2=CC=CC(C(=O)[O-])=C2)C=C1	REAL300004621557	0	49	0.0	-81.39	381.79	10.68	-70.71
CC[NH+](CC)CC1=CC=C(NC(=O)C2CCCC(C(=O)[O-])C2)C=C1	REAL300004621558	0	52	0.0	-80.58	375.54	10.06	-70.52
CC[NH+](CC)CC1=CC=C(NC(=O)C2=CC=C(C(=O)[O-])N=C2)C=C1	REAL300004621559	0	45	0.0	-74.77	353.16	8.22	-66.55
CC[NH+](CC)CC1=CC=C(NC(=O)C2=CC=C(C(=O)[O-])C=N2)C=C1	REAL300004621560	0	45	0.0	-67.00	354.85	8.27	-58.73
CC[NH+](CC)CC1=CC=C(NC(=O)CC(C)(C)CC(=O)[O-])C=C1	REAL300004621561	0	51	0.0	-72.15	364.37	9.36	-62.79
CC[NH+](CC)CC1=CC=C(NC(=O)C2=CC=C(C(=O)[O-])C=C2F)C=C1	REAL300004621562	0	46	0.0	-73.40	361.97	10.07	-63.33
CC[NH+](CC)CC1=CC=C(NC(=O)C2=CN=C(C(=O)[O-])C=N2)C=C1	REAL300004621563	0	44	0.0	-68.93	356.36	6.72	-62.21
CC[NH+](CC)CC1=CC=C(NC(=O)[C@H]2CC[C@H](C(=O)[O-])CC2)C=C1	REAL300004621564	0	52	0.0	-73.44	386.90	10.52	-62.92
CC[NH+](CC)CC1=CC=C(NC(=O)C2CCC(C(=O)[O-])CC2)C=C1	REAL300004621565	0	52	0.0	-73.81	389.66	10.59	-63.22
CC[NH+](CC)CC1=CC=C(NC(=O)CC2=CC=C(C(=O)[O-])C=C2)C=C1	REAL300004621566	0	49	0.0	-83.30	386.97	11.00	-72.30
CC[NH+](CC)CC1=CC=C(NC(=O)CN2C=C(C(=O)[O-])N=N2)C=C1	REAL300004621567	0	45	0.0	-84.65	358.92	6.68	-77.97
CC[NH+](CC)CC1=CC=C(NC(=O)C2=CC=C(C(=O)[O-])C(C)=N2)C=C1	REAL300004621568	0	48	0.0	-66.60	370.72	8.79	-57.81
CC[NH+](CC)CC1=CC=C(NC(=O)C2=CC=C(C(=O)[O-])C=C2)C=C1	REAL300004621569	0	46	0.0	-74.13	362.37	10.33	-63.80
CC[NH+](CC)CC1=CC=C(NC(=O)[C@H]2CC[C@@H](C(=O)[O-])C2)C=C1	REAL300004621570	0	49	0.0	-76.34	364.70	9.54	-66.80
CC[NH+](CC)CC1=CC=C(NC(=O)C2=CC=CC(CC(=O)[O-])=C2)C=C1	REAL300004621571	0	49	0.0	-77.33	385.67	11.11	-66.22
CC[NH+](CC)CC1=CC=C(NC(=O)C2=C(CC(=O)[O-])OC=C2)C=C1	REAL300004621572	0	46	0.0	-78.14	359.16	8.92	-69.22
CC[NH+](CC)CC1=CC=C(NC(=O)C2=C(CC(=O)[O-])OC=C2C)C=C1	REAL300004621573	0	49	0.0	-66.48	386.42	9.55	-56.93
CC[NH+](CC)CC1=CC=C(NC(=O)C2=CC(C(=O)[O-])=CC=N2)C=C1	REAL300004621574	0	45	0.0	-72.78	355.04	8.29	-64.49
CC[NH+](CC)CC1=CC=C(NC(=O)C23CC(C(=O)[O-])(C2)C3)C=C1	REAL300004621575	0	47	0.0	-73.03	366.93	9.90	-63.13
CC[NH+](CC)CC1=CC=C(NC(=O)C2(C(=O)[O-])CCC2)C=C1	REAL300004621576	0	46	0.0	-63.90	350.52	9.30	-54.60
CC[NH+](CC)CC1=CC=C(NC(=O)CC2CCC(C(=O)[O-])CC2)C=C1	REAL300004621577	0	55	0.0	-78.16	408.31	11.26	-66.90
CC[NH+](CC)CC1=CC=C(NC(=O)C23CCC(C(=O)[O-])(CC2)C3)C=C1	REAL300004621578	0	53	0.0	-71.54	390.75	10.39	-61.15
CC[NH+](CC)CC1=CC=C(NC(=O)C23CCC(C(=O)[O-])(CC2)CC3)C=C1	REAL300004621579	0	56	0.0	-75.13	400.73	10.90	-64.23
CC[NH+](CC)CC1=CC=C(NC(=O)CC(C)(C)CC(=O)[O-])C=C1	REAL300004621580	0	51	0.0	-72.15	364.37	9.36	-62.79
CC[NH+](CC)CC1=CC=C(NC(=O)CC(C)CC(=O)[O-])C=C1	REAL300004621581	0	48	0.0	-74.81	363.20	9.39	-65.42
CC[NH+](CC)CC1=CC=C(NC(=O)C2=CC=NC3=C(C(=O)[O-])C=NN32)C=C1	REAL300004621582	0	48	0.0	-80.31	384.20	9.63	-70.68
CC[NH+](CC)CC1=CC=C(NC(=O)C2=C(CC(=O)[O-])C3=CC=CC=C3N2)C=C1	REAL300004621583	0	53	0.0	-82.64	415.68	11.04	-71.60
CC[NH+](CC)CC1=CC=C(NC(=O)C2=NOC(C(=O)[O-])=C2)C=C1	REAL300004621584	0	42	0.0	-64.95	338.32	7.58	-57.37
CC[NH+](CC)CC1=CC=C(NC(=O)C2(C(=O)[O-])CCCC2)C=C1	REAL300004621585	0	49	0.0	-65.44	361.46	9.60	-55.84
CC[NH+](CC)CC1=CC=C(NC(=O)CC2CCCC3=CC=C(C(=O)[O-])C=C32)C=C1	REAL300004621586	0	59	0.0	-74.87	442.40	13.21	-61.66
CC[NH+](CC)CC1=CC=C(NC(=O)C2=C(C)OC(C(=O)[O-])=C2)C=C1	REAL300004621587	0	46	0.0	-70.24	360.54	9.16	-61.08
CC[NH+](CC)CC1=CC=C(NC(=O)C2=CC(C)=C(C(=O)[O-])O2)C=C1	REAL300004621588	0	46	0.0	-67.59	361.46	8.99	-58.60
CC[NH+](CC)CC1=CC=C(NC(=O)CN2C=C(C(=O)[O-])C=N2)C=C1	REAL300004621589	0	46	0.0	-81.28	361.96	8.09	-73.19
CC[NH+](CC)CC1=CC=C(NC(=O)C2=CC=C(C=CC(=O)[O-])O2)C=C1	REAL300004621590	0	47	0.0	-70.48	382.93	9.90	-60.58
CC[NH+](CC)CC1=CC=C(NC(=O)C2(C(=O)[O-])CC3(CCC3)C2)C=C1	REAL300004621591	0	53	0.0	-63.04	388.00	10.65	-52.39
CC[NH+](CC)CC1=CC=C(NC(=O)C2=CC=C(OCC(=O)[O-])C=C2)C=C1	REAL300004621592	0	50	0.0	-74.04	388.12	10.29	-63.75
CC[NH+](CC)CC1=CC=C(NC(=O)C2CC(C(=O)[O-])=NN2C2=CC=CC=C2)C=C1	REAL300004621593	0	55	0.0	-82.42	424.27	10.56	-71.86
CC[NH+](CC)CC1=CC=C(NC(=O)CCSCC(=O)[O-])C=C1	REAL300004621594	0	46	0.0	-71.47	365.05	9.13	-62.34
CC[NH+](CC)CC1=CC=C(NC(=O)C2=CC=C(C(=O)[O-])C=N2)C=C1	REAL300004621595	0	45	0.0	-67.00	354.85	8.27	-58.73
CC[NH+](CC)CC1=CC=C(NC(=O)C2=CC(C(=O)[O-])=NN2C)C=C1	REAL300004621596	0	46	0.0	-74.61	359.85	7.67	-66.94
CC[NH+](CC)CC1=CC=C(NC(=O)[C@H]2C[C@@H](C)[C@H](C(=O)[O-])O2)C=C1	REAL300004621597	0	50	0.0	-79.93	384.97	9.75	-70.18
CC[NH+](CC)CC1=CC=C(NC(=O)C(C)(C)CCC(=O)[O-])C=C1	REAL300004621598	0	51	0.0	-77.47	381.10	9.90	-67.57
CC[NH+](CC)CC1=CC=C(NC(=O)C2=CC=C(CC(=O)[O-])C=C2)C=C1	REAL300004621599	0	49	0.0	-72.43	379.31	10.78	-61.65
CC[NH+](CC)CC1=CC=C(NC(=O)C2=CC=C(C=CC(=O)[O-])C=C2)C=C1	REAL300004621600	0	50	0.0	-75.47	394.46	11.63	-63.84
CC[NH+](CC)CC1=CC=C(NC(=O)C=CC2=CC(C(=O)[O-])=CO2)C=C1	REAL300004621601	0	47	0.0	-74.61	381.35	9.78	-64.83
CC[NH+](CC)CC1=CC=C(NC(=O)C2=CC=CC=C2CCC(=O)[O-])C=C1	REAL300004621602	0	52	0.0	-77.07	397.72	11.84	-65.23
CC[NH+](CC)CC1=CC=C(NC(=O)COCC2=C(C(=O)[O-])N=CO2)C=C1	REAL300004621603	0	49	0.0	-83.53	389.88	5.66	-77.87
CC[NH+](CC)CC1=CC=C(NC(=O)C=CC2=CC=C(C(=O)[O-])O2)C=C1	REAL300004621604	0	47	0.0	-73.05	377.73	9.81	-63.24
CC[NH+](CC)CC1=CC=C(NC(=O)[C@H]2CC[C@@H](C(=O)[O-])C2)C=C1	REAL300004621605	0	49	0.0	-76.34	364.70	9.54	-66.80
CC[NH+](CC)CC1=CC=C(NC(=O)C2=CC=C(C)C(C(=O)[O-])=C2)C=C1	REAL300004621606	0	49	0.0	-81.68	373.11	10.55	-71.13
CC[NH+](CC)CC1=CC=C(NC(=O)C2=CN=CC(C(=O)[O-])=C2)C=C1	REAL300004621607	0	45	0.0	-75.33	357.48	8.53	-66.80
CC[NH+](CC)CC1=CC=C(NC(=O)C2=CC(C(=O)[O-])=CN=C2C)C=C1	REAL300004621608	0	48	0.0	-65.45	374.57	9.18	-56.27
CC[NH+](CC)CC1=CC=C(NC(=O)CN2C=CC(C(=O)[O-])=N2)C=C1	REAL300004621609	0	46	0.0	-92.53	368.38	8.49	-84.04
CC[NH+](CC)CC1=CC=C(NC(=O)CCCN2C=CC(C(=O)[O-])=N2)C=C1	REAL300004621610	0	52	0.0	-92.04	411.98	9.87	-82.17
CC[NH+](CC)CC1=CC=C(NC(=O)[C@H]2CC[C@H]2C(=O)[O-])C=C1	REAL300004621611	0	46	0.0	-74.25	349.84	9.25	-65.00
CC[NH+](CC)CC1=CC=C(NC(=O)[C@H]2CC[C@@H](CCC(=O)[O-])O2)C=C1	REAL300004621612	0	53	0.0	-80.70	407.36	10.20	-70.50
CC[NH+](CC)CC1=CC=C(NC(=O)CC[C@@H]2C[C@H](C(=O)[O-])CO2)C=C1	REAL300004621613	0	53	0.0	-74.36	405.11	9.13	-65.23
CC[NH+](CC)CC1=CC=C(NC(=O)[C@H]2CC[C@H]2C(=O)[O-])C=C1	REAL300004621614	0	46	0.0	-74.25	349.84	9.25	-65.00
CC[NH+](CC)CC1=CC=C(NC(=O)C2=C(C)C=C(C(=O)[O-])O2)C=C1	REAL300004621615	0	46	0.0	-67.40	361.32	9.09	-58.31
CC[NH+](CC)CC1=CC=C(NC(=O)[C@@H]2C3C=CC(CC3)[C@@H]2C(=O)[O-])C=C1	REAL300004621616	0	54	0.0	-59.15	386.60	11.42	-47.73
CC[NH+](CC)CC1=CC=C(NC(=O)C(C(=O)[O-])C(C)C)C=C1	REAL300004621617	0	48	0.0	-62.46	351.76	9.00	-53.46
CC[NH+](CC)CC1=CC=C(NC(=O)[C@H]2CCCC[C@H]2C(=O)[O-])C=C1	REAL300004621618	0	52	0.0	-78.68	372.49	10.45	-68.23
CC[NH+](CC)CC1=CC=C(NC(=O)CN2CCCC(C(=O)[O-])C2)C=C1	REAL300004621619	1	54	0.0	-71.28	396.21	8.05	-63.23
CC[NH+](CC)CC1=CC=C(NC(=O)C2(C(=O)[O-])CC2C2=CC=CC=C2)C=C1	REAL300004621620	0	53	0.0	-61.52	396.97	11.88	-49.64
CC[NH+](CC)CC1=CC=C(NC(=O)C2=C(CC(=O)[O-])C3=CC=CC=C3N2)C=C1	REAL300004621621	0	53	0.0	-82.64	415.68	11.04	-71.60
CC[NH+](CC)CC1=CC=C(NC(=O)CN2C=C(C(=O)[O-])C3=CC=CC=C32)C=C1	REAL300004621622	0	53	0.0	-91.26	421.51	12.47	-78.79
CC[NH+](CC)CC1=CC=C(NC(=O)C2CC3(CC3C(=O)[O-])C2)C=C1	REAL300004621623	0	50	0.0	-78.53	375.04	11.06	-67.47
CC[NH+](CC)CC1=CC=C(NC(=O)[C@H]2C[C@@H](C(=O)[O-])C2)C=C1	REAL300004621624	0	46	0.0	-76.17	354.96	9.33	-66.84
CC[NH+](CC)CC1=CC=C(NC(=O)[C@H]2C[C@]2(C(=O)[O-])C(C)C)C=C1	REAL300004621625	0	52	0.0	-80.79	386.80	11.09	-69.70
CC[NH+](CC)CC1=CC=C(NC(=O)C2=CC(C(=O)[O-])=CC=C2C)C=C1	REAL300004621626	0	49	0.0	-68.61	373.03	10.70	-57.91
CC[NH+](CC)CC1=CC=C(NC(=O)C2CC(C)(C(=O)[O-])C2)C=C1	REAL300004621627	0	49	0.0	-72.97	368.40	9.60	-63.37
CC[NH+](CC)CC1=CC=C(NC(=O)C2=C(C(=O)[O-])SC=C2)C=C1	REAL300004621628	0	43	0.0	-79.20	344.40	9.87	-69.33
CC[NH+](CC)CC1=CC=C(NC(=O)C2=CC(C(=O)[O-])=NN2)C=C1	REAL300004621629	0	43	0.0	-78.27	346.17	6.75	-71.52
CC[NH+](CC)CC1=CC=C(NC(=O)C2=NNC(C(=O)[O-])=C2)C=C1	REAL300004621629	1	43	0.0	-66.75	342.53	6.36	-60.39
CC[NH+](CC)CC1=CC=C(NC(=O)C2=CN=CC(C(=O)[O-])=C2C)C=C1	REAL300004621630	0	48	0.0	-72.41	362.84	8.79	-63.62
CCCC(C(=O)[O-])C(=O)NC1=CC=C(C[NH+](CC)CC)C=C1	REAL300004621631	0	48	0.0	-65.66	361.40	9.13	-56.53
CC[NH+](CC)CC1=CC=C(NC(=O)C2=CC=C(C(=O)[O-])C=C2C)C=C1	REAL300004621632	0	49	0.0	-74.32	379.97	10.99	-63.33
CC[NH+](CC)CC1=CC=C(NC(=O)C2=CC=C(C(=O)[O-])C=C2Cl)C=C1	REAL300004621633	0	46	0.0	-72.12	369.93	10.50	-61.62
CC[NH+](CC)CC1=CC=C(NC(=O)C2CC3(CC(C(=O)[O-])C3)C2)C=C1	REAL300004621634	0	53	0.0	-75.86	403.26	11.19	-64.67
CC[NH+](CC)CC1=CC=C(NC(=O)C2=CC(OC)=CC(C(=O)[O-])=N2)C=C1	REAL300004621635	0	49	0.0	-66.57	384.53	7.61	-58.96
CC[NH+](CC)CC1=CC=C(NC(=O)C2=CC=C(C(=O)[O-])N2C)C=C1	REAL300004621636	0	47	0.0	-73.45	365.51	9.50	-63.95
CC[NH+](CC)CC1=CC=C(NC(=O)C2(C(=O)[O-])CC=CC2)C=C1	REAL300004621637	0	47	0.0	-65.07	359.01	9.82	-55.25
CC[NH+](CC)CC1=CC=C(NC(=O)C2=CC=C(CCC(=O)[O-])C=C2)C=C1	REAL300004621638	0	52	0.0	-73.38	405.90	11.90	-61.48
CC[NH+](CC)CC1=CC=C(NC(=O)C2=NNC(C)=C2C(=O)[O-])C=C1	REAL300004621639	0	46	0.0	-78.57	355.35	7.86	-70.71
CC[NH+](CC)CC1=CC=C(NC(=O)CC2(CC(=O)[O-])CC2)C=C1	REAL300004621640	0	49	0.0	-69.04	374.64	10.04	-59.00
CC[NH+](CC)CC1=CC=C(NC(=O)C2CC3(C2)C(C(=O)[O-])C3(F)F)C=C1	REAL300004621641	0	50	0.0	-76.63	393.11	11.44	-65.19
CC[NH+](CC)CC1=CC=C(NC(=O)C2=CSC(C(=O)[O-])=N2)C=C1	REAL300004621642	0	42	0.0	-65.81	353.19	7.48	-58.33
CC[NH+](CC)CC1=CC=C(NC(=O)[C@@]2(C)C[C@H]2C(=O)[O-])C=C1	REAL300004621643	0	46	0.0	-80.79	352.51	10.26	-70.53
CC[NH+](CC)CC1=CC=C(NC(=O)C2=C(C)SC(C(=O)[O-])=C2)C=C1	REAL300004621644	0	46	0.0	-68.36	372.74	10.19	-58.17
CC[NH+](CC)CC1=CC=C(NC(=O)C2=CC3=C(SC(C(=O)[O-])=C3)S2)C=C1	REAL300004621645	0	46	0.0	-74.79	392.12	10.92	-63.87
CC[NH+](CC)CC1=CC=C(NC(=O)C2=CC(OC)=CC(C(=O)[O-])=C2Cl)C=C1	REAL300004621646	0	50	0.0	-75.74	401.24	9.99	-65.75
CC[NH+](CC)CC1=CC=C(NC(=O)C2=C(F)C=CC(C(=O)[O-])=C2C)C=C1	REAL300004621647	0	49	0.0	-69.48	385.44	10.42	-59.06
CC[NH+](CC)CC1=CC=C(NC(=O)C2=CC3=C(C(=O)[O-])C=CC=C3S2)C=C1	REAL300004621648	0	49	0.0	-82.63	397.47	11.61	-71.02
CC[NH+](CC)CC1=CC=C(NC(=O)CCC2=CC=CN=C2C(=O)[O-])C=C1	REAL300004621649	0	51	0.0	-77.48	388.74	9.39	-68.09
CC[NH+](CC)CC1=CC=C(NC(=O)C23CC(C(=O)[O-])(C2)CO3)C=C1	REAL300004621650	0	48	0.0	-68.79	367.12	7.59	-61.20
CC[NH+](CC)CC1=CC=C(NC(=O)/C=C/C2=CC=C(C(=O)[O-])C=C2)C=C1	REAL300004621651	0	50	0.0	-77.89	391.63	11.20	-66.69
CC[NH+](CC)CC1=CC=C(NC(=O)C2(C(=O)[O-])CC2C)C=C1	REAL300004621652	0	46	0.0	-62.25	350.79	9.66	-52.59
CC[NH+](CC)CC1=CC=C(NC(=O)C2(C(=O)[O-])CC3(CCC3)C2)C=C1	REAL300004621653	0	53	0.0	-63.04	388.00	10.65	-52.39
CC[NH+](CC)CC1=CC=C(NC(=O)C2=C(C(=O)[O-])C=NN2C)C=C1	REAL300004621654	0	46	0.0	-74.66	369.29	7.72	-66.94
CC[NH+](CC)CC1=CC=C(NC(=O)C2=CC3=C(N2)C(C(=O)[O-])=CS3)C=C1	REAL300004621655	0	47	0.0	-69.65	382.18	9.03	-60.62
CC[NH+](CC)CC1=CC=C(NC(=O)C2=CC3=C(C=C(C(=O)[O-])S3)N2)C=C1	REAL300004621656	0	47	0.0	-75.52	382.37	9.17	-66.35
CC[NH+](CC)CC1=CC=C(NC(=O)C2=CC3=C(N2)C(C(=O)[O-])=CO3)C=C1	REAL300004621657	0	47	0.0	-69.91	373.62	8.17	-61.74
CC[NH+](CC)CC1=CC=C(NC(=O)C2=CC=CC(C(=O)[O-])=C2C)C=C1	REAL300004621658	0	49	0.0	-79.60	366.77	10.54	-69.06
CC[NH+](CC)CC1=CC=C(NC(=O)C=CC2=CC=C(C(=O)[O-])N=C2)C=C1	REAL300004621659	0	49	0.0	-79.93	392.58	9.74	-70.19
C=C1CCC1(C(=O)[O-])C(=O)NC1=CC=C(C[NH+](CC)CC)C=C1	REAL300004621660	0	47	0.0	-64.41	362.68	9.79	-54.62
CC[NH+](CC)CC1=CC=C(NC(=O)C2=CC(C(=O)[O-])=CS2)C=C1	REAL300004621661	0	43	0.0	-77.79	355.50	9.35	-68.44
CC[NH+](CC)CC1=CC=C(NC(=O)[C@@H]2[C@H]3CC[C@H](O3)[C@@H]2C(=O)[O-])C=C1	REAL300004621662	0	51	0.0	-71.52	381.95	8.71	-62.81
CC[NH+](CC)CC1=CC=C(NC(=O)C2=CC=CC3=C(C(=O)[O-])C=CC=C23)C=C1	REAL300004621663	0	52	0.0	-79.76	393.15	12.10	-67.66
CC[NH+](CC)CC1=CC=C(NC(=O)[C@@]2(C(C)C)C[C@H]2C(=O)[O-])C=C1	REAL300004621664	0	52	0.0	-77.71	390.81	10.46	-67.25
CC[NH+](CC)CC1=CC=C(NC(=O)CC2=CC=C(C(=O)[O-])C=C2C)C=C1	REAL300004621665	0	52	0.0	-84.28	403.68	11.47	-72.81
CC[NH+](CC)CC1=CC=C(NC(=O)CC2=CC(C(=O)[O-])=CS2)C=C1	REAL300004621666	0	46	0.0	-80.88	378.52	10.15	-70.73
CC[NH+](CC)CC1=CC=C(NC(=O)CC2=CC=C(C(=O)[O-])C(F)=C2)C=C1	REAL300004621667	0	49	0.0	-85.79	391.52	11.02	-74.77
CC[NH+](CC)CC1=CC=C(NC(=O)[C@H]2[C@@H](C(=O)[O-])C2(C)C)C=C1	REAL300004621668	0	49	0.0	-67.70	370.17	9.89	-57.81
CC[NH+](CC)CC1=CC=C(NC(=O)C2=C3CCCCC3=C(C(=O)[O-])S2)C=C1	REAL300004621669	0	53	0.0	-71.08	412.38	11.86	-59.22
CC[NH+](CC)CC1=CC=C(NC(=O)C23CCC(C(=O)[O-])(CC2)CC3)C=C1	REAL300004621670	0	56	0.0	-75.13	400.73	10.90	-64.23
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O=C([O-])C1=CC=C(C(=O)NCC2CCN(C3=CC=[NH+]C=C3)CC2)C=N1	REAL300004621689	0	45	0.0	-73.49	359.87	5.43	-68.06
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CC(C)(CC(=O)[O-])CC(=O)NCC1CCN(C2=CC=[NH+]C=C2)CC1	REAL300004621691	0	51	0.0	-74.75	373.15	6.63	-68.12
O=C([O-])C1=CC=C(C(=O)NCC2CCN(C3=CC=[NH+]C=C3)CC2)C(F)=C1	REAL300004621692	0	46	0.0	-74.35	368.51	7.28	-67.07
O=C([O-])C1=CN=C(C(=O)NCC2CCN(C3=CC=[NH+]C=C3)CC2)C=N1	REAL300004621693	0	44	0.0	-67.38	356.98	3.61	-63.77
O=C([O-])[C@H]1CC[C@H](C(=O)NCC2CCN(C3=CC=[NH+]C=C3)CC2)CC1	REAL300004621694	0	52	0.0	-74.31	390.12	7.44	-66.87
O=C([O-])C1CCC(C(=O)NCC2CCN(C3=CC=[NH+]C=C3)CC2)CC1	REAL300004621695	0	52	0.0	-81.72	382.27	7.26	-74.46
O=C([O-])C1=CC=C(CC(=O)NCC2CCN(C3=CC=[NH+]C=C3)CC2)C=C1	REAL300004621696	0	49	0.0	-86.19	388.66	7.89	-78.30
O=C([O-])C1=CN(CC(=O)NCC2CCN(C3=CC=[NH+]C=C3)CC2)N=N1	REAL300004621697	0	45	0.0	-88.32	365.81	3.86	-84.46
CC1=NC(C(=O)NCC2CCN(C3=CC=[NH+]C=C3)CC2)=CC=C1C(=O)[O-]	REAL300004621698	0	48	0.0	-66.99	381.33	6.08	-60.91
O=C([O-])C1=CC=C(C(=O)NCC2CCN(C3=CC=[NH+]C=C3)CC2)C=C1	REAL300004621699	0	46	0.0	-73.94	363.98	7.21	-66.73
O=C([O-])[C@@H]1CC[C@H](C(=O)NCC2CCN(C3=CC=[NH+]C=C3)CC2)C1	REAL300004621700	0	49	0.0	-81.90	372.45	6.76	-75.14
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CC1=COC(CC(=O)[O-])=C1C(=O)NCC1CCN(C2=CC=[NH+]C=C2)CC1	REAL300004621703	0	49	0.0	-65.41	393.29	6.73	-58.68
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O=C([O-])C12CC(C(=O)NCC3CCN(C4=CC=[NH+]C=C4)CC3)(C1)C2	REAL300004621705	0	47	0.0	-72.43	367.23	6.78	-65.65
O=C([O-])C1(C(=O)NCC2CCN(C3=CC=[NH+]C=C3)CC2)CCC1	REAL300004621706	0	46	0.0	-62.32	350.79	6.19	-56.13
CC(C)(C(=O)[O-])C(=O)NCC1CCN(C2=CC=[NH+]C=C2)CC1	REAL300004621707	0	45	0.0	-81.36	343.87	6.41	-74.95
O=C([O-])C1CCC(CC(=O)NCC2CCN(C3=CC=[NH+]C=C3)CC2)CC1	REAL300004621708	0	55	0.0	-81.50	408.79	8.14	-73.36
O=C([O-])C12CCC(C(=O)NCC3CCN(C4=CC=[NH+]C=C4)CC3)(CC1)C2	REAL300004621709	0	53	0.0	-82.66	397.96	7.59	-75.07
O=C([O-])C12CCC(C(=O)NCC3CCN(C4=CC=[NH+]C=C4)CC3)(CC1)CC2	REAL300004621710	0	56	0.0	-75.27	407.56	8.10	-67.17
CC(C)(CC(=O)[O-])CC(=O)NCC1CCN(C2=CC=[NH+]C=C2)CC1	REAL300004621711	0	51	0.0	-74.75	373.15	6.63	-68.12
O=C([O-])CCCC(=O)NCC1CCN(C2=CC=[NH+]C=C2)CC1	REAL300004621712	0	45	0.0	-78.74	350.80	5.81	-72.93
CC(CC(=O)[O-])CC(=O)NCC1CCN(C2=CC=[NH+]C=C2)CC1	REAL300004621713	0	48	0.0	-77.34	363.40	6.25	-71.09
O=C([O-])C1=C2N=CC=C(C(=O)NCC3CCN(C4=CC=[NH+]C=C4)CC3)N2N=C1	REAL300004621714	0	48	0.0	-75.62	385.85	6.52	-69.10
O=C([O-])CC1=C(C(=O)NCC2CCN(C3=CC=[NH+]C=C3)CC2)NC2=CC=CC=C21	REAL300004621715	0	53	0.0	-86.40	416.14	7.90	-78.50
O=C([O-])C1=CC(C(=O)NCC2CCN(C3=CC=[NH+]C=C3)CC2)=NO1	REAL300004621716	0	42	0.0	-63.94	344.86	4.77	-59.17
O=C([O-])C1(C(=O)NCC2CCN(C3=CC=[NH+]C=C3)CC2)CCCC1	REAL300004621717	0	49	0.0	-65.17	368.15	6.88	-58.29
CC1=C(C(=O)NCC2CCN(C3=CC=[NH+]C=C3)CC2)C=C(C(=O)[O-])O1	REAL300004621718	0	46	0.0	-67.78	367.12	6.35	-61.43
CC1=C(C(=O)[O-])OC(C(=O)NCC2CCN(C3=CC=[NH+]C=C3)CC2)=C1	REAL300004621719	0	46	0.0	-64.09	368.34	6.18	-57.91
O=C([O-])C1=CN(CC(=O)NCC2CCN(C3=CC=[NH+]C=C3)CC2)N=C1	REAL300004621720	0	46	0.0	-84.49	370.73	5.35	-79.14
O=C([O-])C=CC1=CC=C(C(=O)NCC2CCN(C3=CC=[NH+]C=C3)CC2)O1	REAL300004621721	0	47	0.0	-66.14	383.54	6.78	-59.36
O=C([O-])C1(C(=O)NCC2CCN(C3=CC=[NH+]C=C3)CC2)CC2(CCC2)C1	REAL300004621722	0	53	0.0	-62.22	395.12	7.90	-54.32
O=C([O-])COC1=CC=C(C(=O)NCC2CCN(C3=CC=[NH+]C=C3)CC2)C=C1	REAL300004621723	0	50	0.0	-73.93	394.99	7.48	-66.45
O=C([O-])CSCCC(=O)NCC1CCN(C2=CC=[NH+]C=C2)CC1	REAL300004621724	0	46	0.0	-72.49	373.83	6.40	-66.09
O=C([O-])C1=CC=C(C(=O)NCC2CCN(C3=CC=[NH+]C=C3)CC2)N=C1	REAL300004621725	0	45	0.0	-65.29	361.40	5.46	-59.83
O=C([O-])COCC(=O)NCC1CCN(C2=CC=[NH+]C=C2)CC1	REAL300004621726	0	43	0.0	-81.17	342.93	5.06	-76.11
CN1N=C(C(=O)[O-])C=C1C(=O)NCC1CCN(C2=CC=[NH+]C=C2)CC1	REAL300004621727	0	46	0.0	-71.93	366.43	4.86	-67.07
C[C@@H]1C[C@H](C(=O)NCC2CCN(C3=CC=[NH+]C=C3)CC2)O[C@H]1C(=O)[O-]	REAL300004621728	0	50	0.0	-81.78	386.20	6.72	-75.06
CC(C)(CCC(=O)[O-])C(=O)NCC1CCN(C2=CC=[NH+]C=C2)CC1	REAL300004621729	0	51	0.0	-80.66	381.96	6.75	-73.91
O=C([O-])CC1=CC=C(C(=O)NCC2CCN(C3=CC=[NH+]C=C3)CC2)C=C1	REAL300004621730	0	49	0.0	-72.12	386.17	7.98	-64.14
O=C([O-])C=CC1=CC=C(C(=O)NCC2CCN(C3=CC=[NH+]C=C3)CC2)C=C1	REAL300004621731	0	50	0.0	-75.20	396.06	8.50	-66.70
O=C(C=CC1=CC(C(=O)[O-])=CO1)NCC1CCN(C2=CC=[NH+]C=C2)CC1	REAL300004621732	0	47	0.0	-75.22	383.04	6.64	-68.58
O=C([O-])CCC1=CC=CC=C1C(=O)NCC1CCN(C2=CC=[NH+]C=C2)CC1	REAL300004621733	0	52	0.0	-85.55	399.35	8.75	-76.80
O=C([O-])C1=C(COCC(=O)NCC2CCN(C3=CC=[NH+]C=C3)CC2)OC=N1	REAL300004621734	0	49	0.0	-86.82	396.78	2.95	-83.87
O=C(C=CC1=CC=C(C(=O)[O-])O1)NCC1CCN(C2=CC=[NH+]C=C2)CC1	REAL300004621735	0	47	0.0	-70.82	384.58	6.99	-63.83
O=C([O-])[C@@H]1CC[C@H](C(=O)NCC2CCN(C3=CC=[NH+]C=C3)CC2)C1	REAL300004621736	0	49	0.0	-81.90	372.45	6.76	-75.14
CC1=CC=C(C(=O)NCC2CCN(C3=CC=[NH+]C=C3)CC2)C=C1C(=O)[O-]	REAL300004621737	0	49	0.0	-86.95	384.04	7.83	-79.12
O=C([O-])C1=CN=CC(C(=O)NCC2CCN(C3=CC=[NH+]C=C3)CC2)=C1	REAL300004621738	0	45	0.0	-76.80	359.13	5.41	-71.39
CC1=NC=C(C(=O)[O-])C=C1C(=O)NCC1CCN(C2=CC=[NH+]C=C2)CC1	REAL300004621739	0	48	0.0	-62.02	375.43	6.07	-55.95
O=C([O-])C1=NN(CC(=O)NCC2CCN(C3=CC=[NH+]C=C3)CC2)C=C1	REAL300004621740	0	46	0.0	-96.55	370.07	5.37	-91.18
O=C([O-])C1=NN(CCCC(=O)NCC2CCN(C3=CC=[NH+]C=C3)CC2)C=C1	REAL300004621741	0	52	0.0	-95.62	413.68	6.74	-88.88
O=C([O-])[C@@H]1CC[C@@H]1C(=O)NCC1CCN(C2=CC=[NH+]C=C2)CC1	REAL300004621742	0	46	0.0	-68.83	352.53	6.18	-62.65
O=C([O-])CC[C@@H]1CC[C@H](C(=O)NCC2CCN(C3=CC=[NH+]C=C3)CC2)O1	REAL300004621743	0	53	0.0	-84.36	407.56	7.12	-77.24
O=C(CC[C@@H]1C[C@H](C(=O)[O-])CO1)NCC1CCN(C2=CC=[NH+]C=C2)CC1	REAL300004621744	0	53	0.0	-76.36	406.79	6.01	-70.35
O=C([O-])[C@@H]1CC[C@@H]1C(=O)NCC1CCN(C2=CC=[NH+]C=C2)CC1	REAL300004621745	0	46	0.0	-68.83	352.53	6.18	-62.65
O=C([O-])[C@@H]1C[C@@H]1C(=O)NCC1CCN(C2=CC=[NH+]C=C2)CC1	REAL300004621746	0	43	0.0	-73.02	338.80	5.64	-67.38
CC1=C(C(=O)NCC2CCN(C3=CC=[NH+]C=C3)CC2)OC(C(=O)[O-])=C1	REAL300004621747	0	46	0.0	-63.94	368.23	6.28	-57.66
O=C([O-])[C@H]1C2C=CC(CC2)[C@H]1C(=O)NCC1CCN(C2=CC=[NH+]C=C2)CC1	REAL300004621748	0	54	0.0	-72.79	395.27	8.31	-64.48
CCC(C(=O)[O-])C(=O)NCC1CCN(C2=CC=[NH+]C=C2)CC1	REAL300004621749	0	45	0.0	-61.76	343.61	5.73	-56.03
CC(C)C(C(=O)[O-])C(=O)NCC1CCN(C2=CC=[NH+]C=C2)CC1	REAL300004621750	0	48	0.0	-69.18	359.35	5.95	-63.23
O=C([O-])[C@@H]1CCCC[C@@H]1C(=O)NCC1CCN(C2=CC=[NH+]C=C2)CC1	REAL300004621751	0	52	0.0	-81.52	377.36	7.95	-73.57
O=C([O-])C1CCCN(CC(=O)NCC2CCN(C3=CC=[NH+]C=C3)CC2)C1	REAL300004621752	1	54	0.0	-72.99	403.18	5.25	-67.74
O=C([O-])[C@@H]1C[C@H]1C(=O)NCC1CCN(C2=CC=[NH+]C=C2)CC1	REAL300004621753	0	43	0.0	-72.60	340.34	5.73	-66.87
O=C([O-])C1(C(=O)NCC2CCN(C3=CC=[NH+]C=C3)CC2)CC1C1=CC=CC=C1	REAL300004621754	0	53	0.0	-59.15	403.90	9.03	-50.12
O=C([O-])CC1=C(C(=O)NCC2CCN(C3=CC=[NH+]C=C3)CC2)NC2=CC=CC=C21	REAL300004621755	0	53	0.0	-86.40	416.14	7.90	-78.50
O=C([O-])C1=CN(CC(=O)NCC2CCN(C3=CC=[NH+]C=C3)CC2)C2=CC=CC=C12	REAL300004621756	0	53	0.0	-94.71	422.00	9.33	-85.38
O=C([O-])C1CC12CC(C(=O)NCC1CCN(C3=CC=[NH+]C=C3)CC1)C2	REAL300004621757	0	50	0.0	-81.53	386.32	7.53	-74.00
O=C([O-])[C@H]1C[C@@H](C(=O)NCC2CCN(C3=CC=[NH+]C=C3)CC2)C1	REAL300004621758	0	46	0.0	-78.54	356.08	6.20	-72.34
CC(C)[C@@]1(C(=O)[O-])C[C@@H]1C(=O)NCC1CCN(C2=CC=[NH+]C=C2)CC1	REAL300004621759	0	52	0.0	-81.88	397.24	8.25	-73.63
CC1=CC=C(C(=O)[O-])C=C1C(=O)NCC1CCN(C2=CC=[NH+]C=C2)CC1	REAL300004621760	0	49	0.0	-64.57	380.03	7.88	-56.69
CC1(C(=O)[O-])CC(C(=O)NCC2CCN(C3=CC=[NH+]C=C3)CC2)C1	REAL300004621761	0	49	0.0	-68.01	373.16	6.61	-61.40
O=C([O-])C1=C(C(=O)NCC2CCN(C3=CC=[NH+]C=C3)CC2)C=CS1	REAL300004621762	0	43	0.0	-87.07	351.78	7.14	-79.93
O=C([O-])C1=NNC(C(=O)NCC2CCN(C3=CC=[NH+]C=C3)CC2)=C1	REAL300004621763	0	43	0.0	-78.28	347.86	3.63	-74.65
CC1=C(C(=O)[O-])C=NC=C1C(=O)NCC1CCN(C2=CC=[NH+]C=C2)CC1	REAL300004621764	0	48	0.0	-74.22	369.66	5.97	-68.25
CCCC(C(=O)[O-])C(=O)NCC1CCN(C2=CC=[NH+]C=C2)CC1	REAL300004621765	0	48	0.0	-64.66	370.28	6.42	-58.24
CC1=CC(C(=O)[O-])=CC=C1C(=O)NCC1CCN(C2=CC=[NH+]C=C2)CC1	REAL300004621766	0	49	0.0	-73.69	380.02	7.88	-65.81
O=C([O-])C1=CC=C(C(=O)NCC2CCN(C3=CC=[NH+]C=C3)CC2)C(Cl)=C1	REAL300004621767	0	46	0.0	-72.79	376.47	7.70	-65.09
O=C([O-])C1CC2(C1)CC(C(=O)NCC1CCN(C3=CC=[NH+]C=C3)CC1)C2	REAL300004621768	0	53	0.0	-77.03	404.95	8.06	-68.97
COC1=CC(C(=O)[O-])=NC(C(=O)NCC2CCN(C3=CC=[NH+]C=C3)CC2)=C1	REAL300004621769	0	49	0.0	-62.40	391.84	4.79	-57.61
CN1C(C(=O)[O-])=CC=C1C(=O)NCC1CCN(C2=CC=[NH+]C=C2)CC1	REAL300004621770	0	47	0.0	-74.84	366.60	6.41	-68.43
O=C([O-])C1(C(=O)NCC2CCN(C3=CC=[NH+]C=C3)CC2)CC=CC1	REAL300004621771	0	47	0.0	-64.71	360.45	6.74	-57.97
O=C([O-])CCC1=CC=C(C(=O)NCC2CCN(C3=CC=[NH+]C=C3)CC2)C=C1	REAL300004621772	0	52	0.0	-73.49	407.57	8.78	-64.71
CC1=NNC(C(=O)NCC2CCN(C3=CC=[NH+]C=C3)CC2)=C1C(=O)[O-]	REAL300004621773	0	46	0.0	-80.75	359.54	5.03	-75.72
O=C([O-])CC1(CC(=O)NCC2CCN(C3=CC=[NH+]C=C3)CC2)CC1	REAL300004621774	0	49	0.0	-71.37	375.54	6.94	-64.43
O=C([O-])C1C(F)(F)C12CC(C(=O)NCC1CCN(C3=CC=[NH+]C=C3)CC1)C2	REAL300004621775	0	50	0.0	-73.98	398.07	7.70	-66.28
O=C([O-])C1=NC(C(=O)NCC2CCN(C3=CC=[NH+]C=C3)CC2)=CS1	REAL300004621776	0	42	0.0	-61.83	353.66	4.35	-57.48
COC(C(=O)[O-])C(=O)NCC1CCN(C2=CC=[NH+]C=C2)CC1	REAL300004621777	0	43	0.0	-66.25	340.03	4.91	-61.34
C[C@]1(C(=O)NCC2CCN(C3=CC=[NH+]C=C3)CC2)C[C@H]1C(=O)[O-]	REAL300004621778	0	46	0.0	-86.92	352.57	7.24	-79.68
CC1=C(C(=O)NCC2CCN(C3=CC=[NH+]C=C3)CC2)C=C(C(=O)[O-])S1	REAL300004621779	0	46	0.0	-65.15	373.25	7.04	-58.11
CC1=C(C(=O)[O-])C=CC(F)=C1C(=O)NCC1CCN(C2=CC=[NH+]C=C2)CC1	REAL300004621780	0	49	0.0	-68.97	391.77	7.61	-61.36
O=C([O-])C1=C2C=C(C(=O)NCC3CCN(C4=CC=[NH+]C=C4)CC3)SC2=CC=C1	REAL300004621781	0	49	0.0	-85.75	399.16	8.47	-77.28
O=C([O-])C1=NC=CC=C1CCC(=O)NCC1CCN(C2=CC=[NH+]C=C2)CC1	REAL300004621782	0	51	0.0	-79.65	397.55	6.66	-72.99
O=C([O-])C12CC(C(=O)NCC3CCN(C4=CC=[NH+]C=C4)CC3)(C1)OC2	REAL300004621783	0	48	0.0	-69.22	374.30	4.76	-64.46
O=C(/C=C/C1=CC=C(C(=O)[O-])C=C1)NCC1CCN(C2=CC=[NH+]C=C2)CC1	REAL300004621784	0	50	0.0	-77.93	398.51	8.39	-69.54
CC1CC1(C(=O)[O-])C(=O)NCC1CCN(C2=CC=[NH+]C=C2)CC1	REAL300004621785	0	46	0.0	-60.07	353.09	6.29	-53.78
O=C([O-])C1(C(=O)NCC2CCN(C3=CC=[NH+]C=C3)CC2)CC2(CCC2)C1	REAL300004621786	0	53	0.0	-62.22	395.12	7.90	-54.32
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CC(C)(C[NH+]1CCOCC1)C(=O)NC1=CC=C(O)C(C(=O)[O-])=C1	REAL300004625901	0	45	0.0	-79.75	338.94	4.59	-75.16
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CN1C=C(C2C[N@@H+](C)CCC2C(=O)NC2=CC=C(O)C(C(=O)[O-])=C2)C=N1	REAL300004625907	1	48	0.0	-91.81	382.57	6.34	-85.47
C[NH+]1CCN(CC2=CC=CC(C(=O)NC3=CC=C(O)C(C(=O)[O-])=C3)=C2)CC1	REAL300004625912	0	50	0.0	-84.81	395.08	6.43	-78.38
C[NH+]1CCN(CC2=CC=C(C(=O)NC3=CC=C(O)C(C(=O)[O-])=C3)C=C2)CC1	REAL300004625913	0	50	0.0	-90.65	395.01	6.43	-84.22
CN1CC[NH+](CC2=CC=C(C(=O)NC3=CC=C(O)C(C(=O)[O-])=C3)C=C2)CC1	REAL300004625913	1	50	0.0	-82.08	394.47	6.32	-75.76
CC[NH+](CC)CCOC1=CC=C(C(=O)NC2=CC=C(O)C(C(=O)[O-])=C2)C=C1	REAL300004625914	0	51	0.0	-77.87	397.25	7.87	-70.00
CC(C)[NH+]1CCC(C(=O)NC2=CC=C(O)C(C(=O)[O-])=C2)CC1	REAL300004625920	0	44	0.0	-74.55	333.26	6.13	-68.42
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C[NH+](C)CC1=CC=CC(C(=O)NC2=CC=C(O)C(C(=O)[O-])=C2)=C1	REAL300004626037	0	41	0.0	-86.18	336.39	7.01	-79.17
O=C([O-])C1=CC(NC(=O)C2CCC[N@H+](CC3=CC=CC=C3)C2)=CC=C1O	REAL300004626038	0	48	0.0	-74.02	373.36	8.90	-65.12
O=C([O-])C1=CC(NC(=O)C2CCC[N@@H+](CC3=CC=CC=C3)C2)=CC=C1O	REAL300004626038	1	48	0.0	-77.34	372.87	8.89	-68.45
C#CC[NH+]1CCC(C(=O)NC2=CC=C(O)C(C(=O)[O-])=C2)CC1	REAL300004626100	0	40	0.0	-89.09	327.26	6.33	-82.76
CCC[N@@H+]1CCCCC1C(=O)NC1=CC=C(O)C(C(=O)[O-])=C1	REAL300004626102	0	44	0.0	-76.97	338.77	6.55	-70.42
CCC[N@H+]1CCCCC1C(=O)NC1=CC=C(O)C(C(=O)[O-])=C1	REAL300004626102	1	44	0.0	-78.29	329.75	6.34	-71.95
C[NH+](C)CC1=CC=CC=C1C(=O)NC1=CC=C(O)C(C(=O)[O-])=C1	REAL300004626104	0	41	0.0	-64.78	329.06	7.29	-57.49
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CCN1CC[NH+](CCC(=O)NC2=CC=C(O)C(C(=O)[O-])=C2)CC1	REAL300004626106	1	46	0.0	-82.89	356.84	4.18	-78.71
CC(C)C(C(=O)NC1=CC=C(O)C(C(=O)[O-])=C1)[NH+]1CCCCC1	REAL300004626108	0	47	0.0	-68.70	350.67	7.27	-61.43
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CC(C)C1=[NH+]C=CN1CCC(=O)NC1=CC=C(O)C(C(=O)[O-])=C1	REAL300004626119	1	42	0.0	-76.36	343.66	6.67	-69.69
C[NH+](C)CC1=C(C(=O)NC2=CC=C(O)C(C(=O)[O-])=C2)OC2=CC=CC=C21	REAL300004626120	0	44	0.0	-67.48	363.55	7.36	-60.12
O=C([O-])C1=CC(NC(=O)C2CCC[N@@H+]2C2CCCC2)=CC=C1O	REAL300004626125	0	45	0.0	-83.60	334.65	6.63	-76.97
O=C([O-])C1=CC(NC(=O)C2CCC[N@H+]2C2CCCC2)=CC=C1O	REAL300004626125	1	45	0.0	-79.59	343.33	6.92	-72.67
CC(C(=O)NC1=CC=C(O)C(C(=O)[O-])=C1)[NH+]1CCCCCC1	REAL300004626155	0	44	0.0	-75.39	327.69	5.97	-69.42
C[N@@H+]1CCC2=C(C1)C1=CC(C(=O)NC3=CC=C(O)C(C(=O)[O-])=C3)=CC=C1N2	REAL300004626189	1	46	0.0	-82.47	371.18	7.44	-75.03
C[N@H+]1CCC2=C(C1)C1=CC(C(=O)NC3=CC=C(O)C(C(=O)[O-])=C3)=CC=C1N2	REAL300004626189	1	46	0.0	-90.49	371.39	7.42	-83.07
CC[NH+](CC)CC1=CC=C(C(=O)NC2=CC=C(O)C(C(=O)[O-])=C2)O1	REAL300004626246	0	44	0.0	-91.12	354.02	6.43	-84.69
O=C([O-])C1=CC(NC(=O)CCCC[NH+]2CCCC2)=CC=C1O	REAL300004626247	0	44	0.0	-84.45	349.55	6.84	-77.61
CC1=CC=C(N2CCC(C(=O)NC3=CC=C(O)C(C(=O)[O-])=C3)CC2)[NH+]=C1	REAL300004626249	1	47	0.0	-72.67	372.04	6.59	-66.08
C[N@H+](CC(=O)NC1=CC=C(O)C(C(=O)[O-])=C1)CC1=CC=CC=C1	REAL300004626250	1	41	0.0	-83.99	334.91	7.12	-76.87
C[N@@H+](CC(=O)NC1=CC=C(O)C(C(=O)[O-])=C1)CC1=CC=CC=C1	REAL300004626250	1	41	0.0	-85.09	334.65	7.14	-77.95
CC(C)[NH+]1CCN(C2=CC=C(C(=O)NC3=CC=C(O)C(C(=O)[O-])=C3)C=C2)CC1	REAL300004626254	0	53	0.0	-95.64	404.42	7.37	-88.27
C[NH+](C)CC1=CC(C(=O)NC2=CC=C(O)C(C(=O)[O-])=C2)=NO1	REAL300004626297	1	37	0.0	-83.32	316.30	4.50	-78.82
CC1C[N@H+](CC2=CC=CC=C2)CC1C(=O)NC1=CC=C(O)C(C(=O)[O-])=C1	REAL300004626303	0	48	0.0	-77.94	379.33	8.40	-69.54
CC1C[N@@H+](CC2=CC=CC=C2)CC1C(=O)NC1=CC=C(O)C(C(=O)[O-])=C1	REAL300004626303	1	48	0.0	-78.57	379.91	8.57	-70.00
C[NH+](C)CCOC1=CC=C(C=CC(=O)NC2=CC=C(O)C(C(=O)[O-])=C2)C=C1	REAL300004626324	0	49	0.0	-95.12	400.70	7.98	-87.14
C[NH+]1CCC(OCC(=O)NC2=CC=C(O)C(C(=O)[O-])=C2)CC1	REAL300004626340	0	42	0.0	-92.25	338.18	5.54	-86.71
O=C([O-])C1=CC(NC(=O)C2=CC=C(C[NH+]3CCCCC3)O2)=CC=C1O	REAL300004626346	0	45	0.0	-91.77	363.32	7.11	-84.66
CC(C)(C)[N@@H+]1C[C@H](C(=O)NC2=CC=C(O)C(C(=O)[O-])=C2)[C@@H](C(F)(F)F)C1	REAL300004626387	0	47	0.0	-73.34	371.76	6.72	-66.62
CC(C)(C)[N@H+]1C[C@H](C(=O)NC2=CC=C(O)C(C(=O)[O-])=C2)[C@@H](C(F)(F)F)C1	REAL300004626387	1	47	0.0	-68.60	371.15	6.79	-61.81
CCC[N@@H+]1CCCC(C(=O)NC2=CC=C(O)C(C(=O)[O-])=C2)C1	REAL300004626529	0	44	0.0	-70.70	335.98	6.74	-63.96
CCC[N@H+]1CCCC(C(=O)NC2=CC=C(O)C(C(=O)[O-])=C2)C1	REAL300004626529	1	44	0.0	-81.19	342.27	6.53	-74.66
CC(C)C[N@@H+]1CCCC1C(=O)NC1=CC=C(O)C(C(=O)[O-])=C1	REAL300004626561	0	44	0.0	-71.37	336.95	6.19	-65.18
CC(C)C[N@H+]1CCCC1C(=O)NC1=CC=C(O)C(C(=O)[O-])=C1	REAL300004626561	1	44	0.0	-69.45	342.54	6.60	-62.85
O=C([O-])C1=CC(NC(=O)C[NH+]2CCC(CO)CC2)=CC=C1O	REAL300004626564	1	42	0.0	-81.66	331.85	2.71	-78.95
O=C([O-])C1=CC(NC(=O)[C@]23CC[C@H]2C[N@H+](CC2=CC=CC=C2)C3)=CC=C1O	REAL300004626658	0	49	0.0	-89.12	386.91	8.98	-80.14
O=C([O-])C1=CC(NC(=O)[C@]23CC[C@H]2C[N@@H+](CC2=CC=CC=C2)C3)=CC=C1O	REAL300004626658	1	49	0.0	-87.09	388.13	9.03	-78.06
CC(C)[N@@H+]1CCCC(C(=O)NC2=CC=C(O)C(C(=O)[O-])=C2)C1	REAL300004626784	0	44	0.0	-72.27	337.39	6.31	-65.96
CC(C)[N@H+]1CCCC(C(=O)NC2=CC=C(O)C(C(=O)[O-])=C2)C1	REAL300004626784	1	44	0.0	-72.74	330.66	6.49	-66.25
C[N@@H+]1CC(C(=O)NC2=CC=C(O)C(C(=O)[O-])=C2)C(C(F)(F)F)C1	REAL300004626785	0	38	0.0	-87.20	322.18	5.26	-81.94
C[N@H+]1CC(C(=O)NC2=CC=C(O)C(C(=O)[O-])=C2)C(C(F)(F)F)C1	REAL300004626785	1	38	0.0	-84.48	314.68	5.18	-79.30
CC1=C(C)[NH+]=C(CCC(=O)NC2=CC=C(O)C(C(=O)[O-])=C2)N1	REAL300004626811	1	39	0.0	-76.90	328.47	4.81	-72.09
C[NH+](C)CCC1=CC=CC(C(=O)NC2=CC=C(O)C(C(=O)[O-])=C2)=C1	REAL300004627268	0	44	0.0	-87.67	358.88	7.84	-79.83
C[NH+](C)CCOC1=CC=C(C(=O)NC2=CC=C(O)C(C(=O)[O-])=C2)C=C1	REAL300004627274	0	45	0.0	-79.81	365.86	6.81	-73.00
O=C([O-])C1=CC(NC(=O)CC2CC[NH+](CC3=CC=CC=C3)CC2)=CC=C1O	REAL300004627362	0	51	0.0	-76.67	397.93	9.46	-67.21
CC1C[N@H+](CC2=CC=C(C(=O)NC3=CC=C(O)C(C(=O)[O-])=C3)C=C2)CCO1	REAL300004627364	1	49	0.0	-83.50	383.75	7.17	-76.33
CC1C[N@@H+](CC2=CC=C(C(=O)NC3=CC=C(O)C(C(=O)[O-])=C3)C=C2)CCO1	REAL300004627364	1	49	0.0	-83.65	383.76	7.17	-76.48
C[NH+](C)[C@H]1CC[C@@H](C(=O)NC2=CC=C(O)C(C(=O)[O-])=C2)CC1	REAL300004627404	0	44	0.0	-67.88	330.31	6.20	-61.68
CC(C)C[N@@H+]1CCCC(C(=O)NC2=CC=C(O)C(C(=O)[O-])=C2)C1	REAL300004627469	0	47	0.0	-74.36	353.09	7.44	-66.92
CC(C)C[N@H+]1CCCC(C(=O)NC2=CC=C(O)C(C(=O)[O-])=C2)C1	REAL300004627469	1	47	0.0	-74.36	353.09	7.44	-66.92
CN(C)CC1=CC=C(C(=O)NC2=CC=C(O)C(C(=O)[O-])=C2)O1	REAL300004627474	0	38	0.0	-93.25	321.73	5.24	-88.01
C[NH+](C)CC1=CC=C(C(=O)NC2=CC=C(O)C(C(=O)[O-])=C2)O1	REAL300004627474	1	38	0.0	-93.25	321.73	5.24	-88.01
C[N@@H+]1CCCC(C(C)(C)C(=O)NC2=CC=C(O)C(C(=O)[O-])=C2)C1	REAL300004627479	0	47	0.0	-86.43	348.29	6.64	-79.79
C[N@H+]1CCCC(C(C)(C)C(=O)NC2=CC=C(O)C(C(=O)[O-])=C2)C1	REAL300004627479	1	47	0.0	-86.43	348.29	6.64	-79.79
O=C([O-])C1=CC(NC(=O)C23CC(C2)CN3C2CC2)=CC=C1O	REAL300004627482	0	40	0.0	-80.65	316.60	6.23	-74.42
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O=C([O-])C1=CC=C(C(=O)NC2CC[N@@H+](C3CCCCC3)C2)C=C1	REAL300004627487	0	47	0.0	-75.79	356.25	8.99	-66.80
O=C([O-])C1=CC=C(C(=O)NC2CC[N@H+](C3CCCCC3)C2)C=C1	REAL300004627487	1	47	0.0	-75.79	356.25	8.99	-66.80
O=C([O-])COC1=CC=CC(C(=O)NC2CC[N@@H+](C3CCCCC3)C2)=C1	REAL300004627488	0	51	0.0	-81.47	387.42	9.25	-72.22
O=C([O-])COC1=CC=CC(C(=O)NC2CC[N@H+](C3CCCCC3)C2)=C1	REAL300004627488	1	51	0.0	-81.47	387.42	9.25	-72.22
O=C([O-])C1=CC=CC(C(=O)NC2CC[N@@H+](C3CCCCC3)C2)=C1	REAL300004627489	0	47	0.0	-86.06	357.20	9.09	-76.97
O=C([O-])C1=CC=CC(C(=O)NC2CC[N@H+](C3CCCCC3)C2)=C1	REAL300004627489	1	47	0.0	-86.06	357.20	9.09	-76.97
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O=C([O-])[C@H]1[C@@H]2CC[C@@H](O2)[C@H]1C(=O)NC1CC[N@H+](C2CCCCC2)C1	REAL300004627602	1	52	0.0	-63.16	377.91	7.32	-55.84
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O=C([O-])C1=CC=CC2=C(C(=O)NC3CC[N@H+](C4CCCCC4)C3)C=CC=C12	REAL300004627603	1	53	0.0	-82.62	392.19	11.07	-71.55
CC(C)[C@]1(C(=O)NC2CC[N@@H+](C3CCCCC3)C2)C[C@H]1C(=O)[O-]	REAL300004627604	0	53	0.0	-51.79	381.46	9.24	-42.55
CC(C)[C@]1(C(=O)NC2CC[N@H+](C3CCCCC3)C2)C[C@H]1C(=O)[O-]	REAL300004627604	1	53	0.0	-51.79	381.46	9.24	-42.55
CC1=CC(C(=O)[O-])=CC=C1CC(=O)NC1CC[N@@H+](C2CCCCC2)C1	REAL300004627605	0	53	0.0	-88.79	399.02	10.28	-78.51
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CC1(C)[C@H](C(=O)[O-])[C@@H]1C(=O)NC1CC[N@@H+](C2CCCCC2)C1	REAL300004627608	0	50	0.0	-63.46	362.84	8.53	-54.93
CC1(C)[C@H](C(=O)[O-])[C@@H]1C(=O)NC1CC[N@H+](C2CCCCC2)C1	REAL300004627608	1	50	0.0	-63.46	362.84	8.53	-54.93
O=C([O-])C1=C2CCCCC2=C(C(=O)NC2CC[N@@H+](C3CCCCC3)C2)S1	REAL300004627609	0	54	0.0	-68.33	406.18	10.63	-57.70
O=C([O-])C1=C2CCCCC2=C(C(=O)NC2CC[N@H+](C3CCCCC3)C2)S1	REAL300004627609	1	54	0.0	-68.33	406.18	10.63	-57.70
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O=C([O-])C12CCC(C(=O)NC3CC[N@H+](C4CCCCC4)C3)(CC1)CC2	REAL300004627610	1	57	0.0	-78.29	400.58	10.01	-68.28
CC(CC(O)C1=CC=CC=C1)NC(=O)C[N@@H+]1CCCC(C(=O)[O-])C1	REAL300004627687	0	50	0.0	-49.90	380.29	6.87	-43.03
CC(NC(=O)C1=CC=CC(OCC(=O)[O-])=C1)C1CN(C)CCO1	REAL300004627735	0	45	0.0	-84.20	349.81	6.18	-78.02
CC(NC(=O)C1=CC=CC(OCC(=O)[O-])=C1)C1C[N@H+](C)CCO1	REAL300004627735	1	45	0.0	-83.89	350.43	6.16	-77.73
CC(NC(=O)C1=CC=CC(OCC(=O)[O-])=C1)C1C[N@@H+](C)CCO1	REAL300004627735	1	45	0.0	-83.89	350.43	6.16	-77.73
CC(SC1=CC=CC=C1C(=O)NC(C)C1CN(C)CCO1)C(=O)[O-]	REAL300004627736	0	48	0.0	-84.72	370.95	7.22	-77.50
CC(SC1=CC=CC=C1C(=O)NC(C)C1C[N@H+](C)CCO1)C(=O)[O-]	REAL300004627736	1	48	0.0	-84.77	379.37	8.09	-76.68
CC(SC1=CC=CC=C1C(=O)NC(C)C1C[N@@H+](C)CCO1)C(=O)[O-]	REAL300004627736	1	48	0.0	-84.77	379.37	8.09	-76.68
CCOC1=CC(C(=O)NC(C)C2CN(C)CCO2)=CC=C1OCC(=O)[O-]	REAL300004627737	0	52	0.0	-81.86	400.82	6.86	-75.00
CCOC1=CC(C(=O)NC(C)C2C[N@H+](C)CCO2)=CC=C1OCC(=O)[O-]	REAL300004627737	1	52	0.0	-81.23	408.07	7.28	-73.95
CCOC1=CC(C(=O)NC(C)C2C[N@@H+](C)CCO2)=CC=C1OCC(=O)[O-]	REAL300004627737	1	52	0.0	-81.23	408.07	7.28	-73.95
CC(NC(=O)CCC1=CC=C(C(=O)[O-])C=C1)C1CN(C)CCO1	REAL300004627738	0	47	0.0	-82.23	363.65	6.93	-75.30
CC(NC(=O)CCC1=CC=C(C(=O)[O-])C=C1)C1C[N@H+](C)CCO1	REAL300004627738	1	47	0.0	-81.60	370.90	7.35	-74.25
CC(NC(=O)CCC1=CC=C(C(=O)[O-])C=C1)C1C[N@@H+](C)CCO1	REAL300004627738	1	47	0.0	-81.60	370.90	7.35	-74.25
CC(NC(=O)C=CC1=CC=C(C(=O)[O-])C=C1)C1CN(C)CCO1	REAL300004627739	0	45	0.0	-81.23	359.34	7.06	-74.17
CC(NC(=O)C=CC1=CC=C(C(=O)[O-])C=C1)C1C[N@H+](C)CCO1	REAL300004627739	1	45	0.0	-80.32	360.52	7.50	-72.82
CC(NC(=O)C=CC1=CC=C(C(=O)[O-])C=C1)C1C[N@@H+](C)CCO1	REAL300004627739	1	45	0.0	-80.32	360.52	7.50	-72.82
CC(NC(=O)CNS(=O)(=O)C1=CC=C(C(=O)[O-])C=C1)C1CN(C)CCO1	REAL300004627740	0	49	0.0	-81.21	396.31	1.83	-79.38
CC(NC(=O)CNS(=O)(=O)C1=CC=C(C(=O)[O-])C=C1)C1C[N@H+](C)CCO1	REAL300004627740	1	49	0.0	-76.12	404.72	2.70	-73.42
CC(NC(=O)CNS(=O)(=O)C1=CC=C(C(=O)[O-])C=C1)C1C[N@@H+](C)CCO1	REAL300004627740	1	49	0.0	-76.12	404.72	2.70	-73.42
CC(NC(=O)C1=CC(C(=O)[O-])=CC([N+](=O)[O-])=C1)C1CN(C)CCO1	REAL300004627741	0	43	0.0	-77.69	345.73	6.12	-71.57
CC(NC(=O)C1=CC(C(=O)[O-])=CC([N+](=O)[O-])=C1)C1C[N@H+](C)CCO1	REAL300004627741	1	43	0.0	-77.64	345.75	6.12	-71.52
CC(NC(=O)C1=CC(C(=O)[O-])=CC([N+](=O)[O-])=C1)C1C[N@@H+](C)CCO1	REAL300004627741	1	43	0.0	-77.64	345.75	6.12	-71.52
CC(NC(=O)C1=CC(C(=O)[O-])=CC([N+](=O)[O-])=C1)C1CN(C)CCO1	REAL300004627742	0	43	0.0	-77.69	345.73	6.12	-71.57
CC(NC(=O)C1=CC(C(=O)[O-])=CC([N+](=O)[O-])=C1)C1C[N@H+](C)CCO1	REAL300004627742	1	43	0.0	-77.64	345.75	6.12	-71.52
CC(NC(=O)C1=CC(C(=O)[O-])=CC([N+](=O)[O-])=C1)C1C[N@@H+](C)CCO1	REAL300004627742	1	43	0.0	-77.64	345.75	6.12	-71.52
CC1=C(C(=O)[O-])C=NN1C1=CC=C(C(=O)NC(C)C2CN(C)CCO2)C=C1	REAL300004627743	0	51	0.0	-82.56	393.71	7.46	-75.10
CC1=C(C(=O)[O-])C=NN1C1=CC=C(C(=O)NC(C)C2C[N@H+](C)CCO2)C=C1	REAL300004627743	1	51	0.0	-82.60	394.30	7.45	-75.15
CC1=C(C(=O)[O-])C=NN1C1=CC=C(C(=O)NC(C)C2C[N@@H+](C)CCO2)C=C1	REAL300004627743	1	51	0.0	-82.60	394.30	7.45	-75.15
CC(NC(=O)C1=CC(C(=O)[O-])=NN1C1=CC=CC=C1)C1CN(C)CCO1	REAL300004627744	0	48	0.0	-81.78	375.69	6.47	-75.31
CC(NC(=O)C1=CC(C(=O)[O-])=NN1C1=CC=CC=C1)C1C[N@H+](C)CCO1	REAL300004627744	1	48	0.0	-81.09	382.93	6.89	-74.20
CC(NC(=O)C1=CC(C(=O)[O-])=NN1C1=CC=CC=C1)C1C[N@@H+](C)CCO1	REAL300004627744	1	48	0.0	-81.09	382.93	6.89	-74.20
CC(NC(=O)CCC1=CC=CC=C1C(=O)[O-])C1CN(C)CCO1	REAL300004627745	0	47	0.0	-78.50	354.70	6.66	-71.84
CC(NC(=O)CCC1=CC=CC=C1C(=O)[O-])C1C[N@H+](C)CCO1	REAL300004627745	1	47	0.0	-77.82	356.47	7.10	-70.72
CC(NC(=O)CCC1=CC=CC=C1C(=O)[O-])C1C[N@@H+](C)CCO1	REAL300004627745	1	47	0.0	-77.82	356.47	7.10	-70.72
CC1=CC(C(=O)NC(C)C2CN(C)CCO2)=CC(C)=C1OCC(=O)[O-]	REAL300004627746	0	51	0.0	-78.23	401.69	8.14	-70.09
CC1=CC(C(=O)NC(C)C2C[N@H+](C)CCO2)=CC(C)=C1OCC(=O)[O-]	REAL300004627746	1	51	0.0	-79.51	397.55	7.63	-71.88
CC1=CC(C(=O)NC(C)C2C[N@@H+](C)CCO2)=CC(C)=C1OCC(=O)[O-]	REAL300004627746	1	51	0.0	-79.51	397.55	7.63	-71.88
CC(NC(=O)CC1=CC=CC(C(=O)[O-])=C1)C1CN(C)CCO1	REAL300004627747	0	44	0.0	-83.59	342.26	6.11	-77.48
CC(NC(=O)CC1=CC=CC(C(=O)[O-])=C1)C1C[N@H+](C)CCO1	REAL300004627747	1	44	0.0	-81.14	350.68	6.98	-74.16
CC(NC(=O)CC1=CC=CC(C(=O)[O-])=C1)C1C[N@@H+](C)CCO1	REAL300004627747	1	44	0.0	-81.14	350.68	6.98	-74.16
CC(NC(=O)C1=CC=C(C(=O)[O-])C=C1F)C1CN(C)CCO1	REAL300004627748	0	41	0.0	-76.72	323.28	5.97	-70.75
CC(NC(=O)C1=CC=C(C(=O)[O-])C=C1F)C1C[N@H+](C)CCO1	REAL300004627748	1	41	0.0	-76.21	330.52	6.39	-69.82
CC(NC(=O)C1=CC=C(C(=O)[O-])C=C1F)C1C[N@@H+](C)CCO1	REAL300004627748	1	41	0.0	-76.21	330.52	6.39	-69.82
CC(NC(=O)CC1=CC=C(C(=O)[O-])C=C1)C1CN(C)CCO1	REAL300004627749	0	44	0.0	-89.00	343.43	6.57	-82.43
CC(NC(=O)CC1=CC=C(C(=O)[O-])C=C1)C1C[N@H+](C)CCO1	REAL300004627749	1	44	0.0	-87.57	342.26	6.12	-81.45
CC(NC(=O)CC1=CC=C(C(=O)[O-])C=C1)C1C[N@@H+](C)CCO1	REAL300004627749	1	44	0.0	-87.57	342.26	6.12	-81.45
CC1=NC(C(=O)NC(C)C2CN(C)CCO2)=CC=C1C(=O)[O-]	REAL300004627750	0	43	0.0	-66.72	332.43	4.66	-62.06
CC1=NC(C(=O)NC(C)C2C[N@H+](C)CCO2)=CC=C1C(=O)[O-]	REAL300004627750	1	43	0.0	-69.61	338.48	4.64	-64.97
CC1=NC(C(=O)NC(C)C2C[N@@H+](C)CCO2)=CC=C1C(=O)[O-]	REAL300004627750	1	43	0.0	-69.61	338.48	4.64	-64.97
CC(NC(=O)C1=CC(Br)=CC(C(=O)[O-])=C1)C1CN(C)CCO1	REAL300004627751	0	41	0.0	-80.04	338.85	6.06	-73.98
CC(NC(=O)C1=CC(Br)=CC(C(=O)[O-])=C1)C1C[N@H+](C)CCO1	REAL300004627751	1	41	0.0	-80.03	338.88	6.06	-73.97
CC(NC(=O)C1=CC(Br)=CC(C(=O)[O-])=C1)C1C[N@@H+](C)CCO1	REAL300004627751	1	41	0.0	-80.03	338.88	6.06	-73.97
CC(NC(=O)C1=CC=CC(CC(=O)[O-])=C1)C1CN(C)CCO1	REAL300004627752	0	44	0.0	-79.70	347.01	6.63	-73.07
CC(NC(=O)C1=CC=CC(CC(=O)[O-])=C1)C1C[N@H+](C)CCO1	REAL300004627752	1	44	0.0	-81.52	348.18	7.08	-74.44
CC(NC(=O)C1=CC=CC(CC(=O)[O-])=C1)C1C[N@@H+](C)CCO1	REAL300004627752	1	44	0.0	-81.52	348.18	7.08	-74.44
CC(NC(=O)C1=CC=CC=C1C1=CC=CC=C1C(=O)[O-])C1CN(C)CCO1	REAL300004627753	0	51	0.0	-73.87	383.53	8.87	-65.00
CC(NC(=O)C1=CC=CC=C1C1=CC=CC=C1C(=O)[O-])C1C[N@H+](C)CCO1	REAL300004627753	1	51	0.0	-81.61	391.99	9.71	-71.90
CC(NC(=O)C1=CC=CC=C1C1=CC=CC=C1C(=O)[O-])C1C[N@@H+](C)CCO1	REAL300004627753	1	51	0.0	-81.61	391.99	9.71	-71.90
CC1=COC(CC(=O)[O-])=C1C(=O)NC(C)C1CN(C)CCO1	REAL300004627754	0	44	0.0	-73.11	348.05	5.44	-67.67
CC1=COC(CC(=O)[O-])=C1C(=O)NC(C)C1C[N@H+](C)CCO1	REAL300004627754	1	44	0.0	-82.55	348.65	5.43	-77.12
CC1=COC(CC(=O)[O-])=C1C(=O)NC(C)C1C[N@@H+](C)CCO1	REAL300004627754	1	44	0.0	-82.55	348.65	5.43	-77.12
CC(NC(=O)CC1CCC(C(=O)[O-])CC1)C1CN(C)CCO1	REAL300004627755	0	50	0.0	-83.14	363.55	6.83	-76.31
CC(NC(=O)CC1CCC(C(=O)[O-])CC1)C1C[N@H+](C)CCO1	REAL300004627755	1	50	0.0	-71.43	354.06	6.11	-65.32
CC(NC(=O)CC1CCC(C(=O)[O-])CC1)C1C[N@@H+](C)CCO1	REAL300004627755	1	50	0.0	-71.43	354.06	6.11	-65.32
CC(NC(=O)C12CCC(C(=O)[O-])(CC1)C2)C1CN(C)CCO1	REAL300004627756	0	48	0.0	-85.01	351.45	5.81	-79.20
CC(NC(=O)C12CCC(C(=O)[O-])(CC1)C2)C1C[N@H+](C)CCO1	REAL300004627756	1	48	0.0	-85.22	360.07	6.71	-78.51
CC(NC(=O)C12CCC(C(=O)[O-])(CC1)C2)C1C[N@@H+](C)CCO1	REAL300004627756	1	48	0.0	-85.22	360.07	6.71	-78.51
CC(NC(=O)C12CCC(C(=O)[O-])(CC1)CC2)C1CN(C)CCO1	REAL300004627757	0	51	0.0	-79.09	368.40	6.77	-72.32
CC(NC(=O)C12CCC(C(=O)[O-])(CC1)CC2)C1C[N@H+](C)CCO1	REAL300004627757	1	51	0.0	-78.69	362.91	6.77	-71.92
CC(NC(=O)C12CCC(C(=O)[O-])(CC1)CC2)C1C[N@@H+](C)CCO1	REAL300004627757	1	51	0.0	-78.69	362.91	6.77	-71.92
CC(NC(=O)C1=CC=NC2=C(C(=O)[O-])C=NN21)C1CN(C)CCO1	REAL300004627758	0	43	0.0	-76.59	340.62	5.20	-71.39
CC(NC(=O)C1=CC=NC2=C(C(=O)[O-])C=NN21)C1C[N@H+](C)CCO1	REAL300004627758	1	43	0.0	-81.33	346.70	5.17	-76.16
CC(NC(=O)C1=CC=NC2=C(C(=O)[O-])C=NN21)C1C[N@@H+](C)CCO1	REAL300004627758	1	43	0.0	-81.33	346.70	5.17	-76.16
CC(NC(=O)C1=C(CC(=O)[O-])C2=CC=CC=C2N1)C1CN(C)CCO1	REAL300004627759	0	48	0.0	-87.56	370.90	6.59	-80.97
CC(NC(=O)C1=C(CC(=O)[O-])C2=CC=CC=C2N1)C1C[N@H+](C)CCO1	REAL300004627759	1	48	0.0	-83.50	376.99	6.57	-76.93
CC(NC(=O)C1=C(CC(=O)[O-])C2=CC=CC=C2N1)C1C[N@@H+](C)CCO1	REAL300004627759	1	48	0.0	-83.50	376.99	6.57	-76.93
CC(NC(=O)CC1CCCC2=CC=C(C(=O)[O-])C=C21)C1CN(C)CCO1	REAL300004627760	0	54	0.0	-70.71	397.71	8.78	-61.93
CC(NC(=O)CC1CCCC2=CC=C(C(=O)[O-])C=C21)C1C[N@H+](C)CCO1	REAL300004627760	1	54	0.0	-78.91	403.82	8.81	-70.10
CC(NC(=O)CC1CCCC2=CC=C(C(=O)[O-])C=C21)C1C[N@@H+](C)CCO1	REAL300004627760	1	54	0.0	-78.91	403.82	8.81	-70.10
CC(NC(=O)C1(C(=O)[O-])CC2(CCC2)C1)C1CN(C)CCO1	REAL300004627762	0	48	0.0	-64.22	357.73	7.01	-57.21
CC(NC(=O)C1(C(=O)[O-])CC2(CCC2)C1)C1C[N@H+](C)CCO1	REAL300004627762	1	48	0.0	-49.41	356.18	6.99	-42.42
CC(NC(=O)C1(C(=O)[O-])CC2(CCC2)C1)C1C[N@@H+](C)CCO1	REAL300004627762	1	48	0.0	-49.41	356.18	6.99	-42.42
CC(NC(=O)C1=CC=C(OCC(=O)[O-])C=C1)C1CN(C)CCO1	REAL300004627763	0	45	0.0	-76.49	349.76	6.19	-70.30
CC(NC(=O)C1=CC=C(OCC(=O)[O-])C=C1)C1C[N@H+](C)CCO1	REAL300004627763	1	45	0.0	-77.18	355.84	6.17	-71.01
CC(NC(=O)C1=CC=C(OCC(=O)[O-])C=C1)C1C[N@@H+](C)CCO1	REAL300004627763	1	45	0.0	-77.18	355.84	6.17	-71.01
CC(NC(=O)C1CC(C(=O)[O-])=NN1C1=CC=CC=C1)C1CN(C)CCO1	REAL300004627764	0	50	0.0	-91.58	387.10	6.47	-85.11
CC(NC(=O)C1CC(C(=O)[O-])=NN1C1=CC=CC=C1)C1C[N@H+](C)CCO1	REAL300004627764	1	50	0.0	-78.20	394.12	6.87	-71.33
CC(NC(=O)C1CC(C(=O)[O-])=NN1C1=CC=CC=C1)C1C[N@@H+](C)CCO1	REAL300004627764	1	50	0.0	-78.20	394.12	6.87	-71.33
CC(NC(=O)[C@H]1C[C@@H](C)[C@H](C(=O)[O-])O1)C1CN(C)CCO1	REAL300004627765	0	45	0.0	-84.89	347.13	5.38	-79.51
CC(NC(=O)[C@H]1C[C@@H](C)[C@H](C(=O)[O-])O1)C1C[N@H+](C)CCO1	REAL300004627765	1	45	0.0	-85.32	339.93	4.95	-80.37
CC(NC(=O)[C@H]1C[C@@H](C)[C@H](C(=O)[O-])O1)C1C[N@@H+](C)CCO1	REAL300004627765	1	45	0.0	-85.32	339.93	4.95	-80.37
CC(NC(=O)C1=CC=C(CC(=O)[O-])C=C1)C1CN(C)CCO1	REAL300004627766	0	44	0.0	-75.18	340.93	6.67	-68.51
CC(NC(=O)C1=CC=C(CC(=O)[O-])C=C1)C1C[N@H+](C)CCO1	REAL300004627766	1	44	0.0	-71.14	348.18	7.09	-64.05
CC(NC(=O)C1=CC=C(CC(=O)[O-])C=C1)C1C[N@@H+](C)CCO1	REAL300004627766	1	44	0.0	-71.14	348.18	7.09	-64.05
CC(NC(=O)C1=CC=C(C=CC(=O)[O-])C=C1)C1CN(C)CCO1	REAL300004627767	0	45	0.0	-78.03	350.83	7.19	-70.84
CC(NC(=O)C1=CC=C(C=CC(=O)[O-])C=C1)C1C[N@H+](C)CCO1	REAL300004627767	1	45	0.0	-77.46	358.07	7.62	-69.84
CC(NC(=O)C1=CC=C(C=CC(=O)[O-])C=C1)C1C[N@@H+](C)CCO1	REAL300004627767	1	45	0.0	-77.46	358.07	7.62	-69.84
CC(NC(=O)C=CC1=CC(C(=O)[O-])=CO1)C1CN(C)CCO1	REAL300004627768	0	42	0.0	-77.93	343.88	5.32	-72.61
CC(NC(=O)C=CC1=CC(C(=O)[O-])=CO1)C1C[N@H+](C)CCO1	REAL300004627768	1	42	0.0	-77.94	343.90	5.32	-72.62
CC(NC(=O)C=CC1=CC(C(=O)[O-])=CO1)C1C[N@@H+](C)CCO1	REAL300004627768	1	42	0.0	-77.94	343.90	5.32	-72.62
CC(NC(=O)C1=CC=CC=C1CCC(=O)[O-])C1CN(C)CCO1	REAL300004627769	0	47	0.0	-82.82	352.60	6.99	-75.83
CC(NC(=O)C1=CC=CC=C1CCC(=O)[O-])C1C[N@H+](C)CCO1	REAL300004627769	1	47	0.0	-83.46	360.97	7.86	-75.60
CC(NC(=O)C1=CC=CC=C1CCC(=O)[O-])C1C[N@@H+](C)CCO1	REAL300004627769	1	47	0.0	-83.46	360.97	7.86	-75.60
CC(NC(=O)COCC1=C(C(=O)[O-])N=CO1)C1CN(C)CCO1	REAL300004627770	0	44	0.0	-89.41	351.53	1.63	-87.78
CC(NC(=O)COCC1=C(C(=O)[O-])N=CO1)C1C[N@H+](C)CCO1	REAL300004627770	1	44	0.0	-82.26	352.12	1.63	-80.63
CC(NC(=O)COCC1=C(C(=O)[O-])N=CO1)C1C[N@@H+](C)CCO1	REAL300004627770	1	44	0.0	-82.26	352.12	1.63	-80.63
CC(NC(=O)C=CC1=CC=C(C(=O)[O-])O1)C1CN(C)CCO1	REAL300004627771	0	42	0.0	-74.99	345.41	5.68	-69.31
CC(NC(=O)C=CC1=CC=C(C(=O)[O-])O1)C1C[N@H+](C)CCO1	REAL300004627771	1	42	0.0	-71.44	346.61	6.11	-65.33
CC(NC(=O)C=CC1=CC=C(C(=O)[O-])O1)C1C[N@@H+](C)CCO1	REAL300004627771	1	42	0.0	-71.44	346.61	6.11	-65.33
CC1=CC=C(C(=O)NC(C)C2CN(C)CCO2)C=C1C(=O)[O-]	REAL300004627772	0	44	0.0	-88.17	338.77	6.54	-81.63
CC1=CC=C(C(=O)NC(C)C2C[N@H+](C)CCO2)C=C1C(=O)[O-]	REAL300004627772	1	44	0.0	-87.48	346.05	6.95	-80.53
CC1=CC=C(C(=O)NC(C)C2C[N@@H+](C)CCO2)C=C1C(=O)[O-]	REAL300004627772	1	44	0.0	-87.48	346.05	6.95	-80.53
CC1=NC=C(C(=O)[O-])C=C1C(=O)NC(C)C1CN(C)CCO1	REAL300004627773	0	43	0.0	-61.73	330.18	4.76	-56.97
CC1=NC=C(C(=O)[O-])C=C1C(=O)NC(C)C1C[N@H+](C)CCO1	REAL300004627773	1	43	0.0	-66.81	336.27	4.73	-62.08
CC1=NC=C(C(=O)[O-])C=C1C(=O)NC(C)C1C[N@@H+](C)CCO1	REAL300004627773	1	43	0.0	-66.81	336.27	4.73	-62.08
CC(NC(=O)CCCN1C=CC(C(=O)[O-])=N1)C1CN(C)CCO1	REAL300004627774	0	47	0.0	-96.65	367.28	4.98	-91.67
CC(NC(=O)CCCN1C=CC(C(=O)[O-])=N1)C1C[N@H+](C)CCO1	REAL300004627774	1	47	0.0	-96.09	374.54	5.40	-90.69
CC(NC(=O)CCCN1C=CC(C(=O)[O-])=N1)C1C[N@@H+](C)CCO1	REAL300004627774	1	47	0.0	-96.09	374.54	5.40	-90.69
CC(NC(=O)[C@H]1CC[C@@H](CCC(=O)[O-])O1)C1CN(C)CCO1	REAL300004627775	0	48	0.0	-84.47	368.63	5.81	-78.66
CC(NC(=O)[C@H]1CC[C@@H](CCC(=O)[O-])O1)C1C[N@H+](C)CCO1	REAL300004627775	1	48	0.0	-84.91	362.92	5.80	-79.11
CC(NC(=O)[C@H]1CC[C@@H](CCC(=O)[O-])O1)C1C[N@@H+](C)CCO1	REAL300004627775	1	48	0.0	-84.91	362.92	5.80	-79.11
CC(NC(=O)CC[C@@H]1C[C@H](C(=O)[O-])CO1)C1CN(C)CCO1	REAL300004627776	0	48	0.0	-75.18	366.98	4.68	-70.50
CC(NC(=O)CC[C@@H]1C[C@H](C(=O)[O-])CO1)C1C[N@H+](C)CCO1	REAL300004627776	1	48	0.0	-73.91	368.20	5.11	-68.80
CC(NC(=O)CC[C@@H]1C[C@H](C(=O)[O-])CO1)C1C[N@@H+](C)CCO1	REAL300004627776	1	48	0.0	-73.91	368.20	5.11	-68.80
CC(NC(=O)[C@@H]1C2C=CC(CC2)[C@@H]1C(=O)[O-])C1CN(C)CCO1	REAL300004627777	0	49	0.0	-63.09	342.71	7.13	-55.96
CC(NC(=O)[C@@H]1C2C=CC(CC2)[C@@H]1C(=O)[O-])C1C[N@H+](C)CCO1	REAL300004627777	1	49	0.0	-57.76	347.91	6.67	-51.09
CC(NC(=O)[C@@H]1C2C=CC(CC2)[C@@H]1C(=O)[O-])C1C[N@@H+](C)CCO1	REAL300004627777	1	49	0.0	-57.76	347.91	6.67	-51.09
CC(NC(=O)C[N@@H+]1CCCC(C(=O)[O-])C1)C1CN(C)CCO1	REAL300004627778	0	49	0.0	-45.45	357.43	3.68	-41.77
CC(NC(=O)C1(C(=O)[O-])CC1C1=CC=CC=C1)C1CN(C)CCO1	REAL300004627779	0	48	0.0	-62.79	368.62	8.29	-54.50
CC(NC(=O)C1(C(=O)[O-])CC1C1=CC=CC=C1)C1C[N@H+](C)CCO1	REAL300004627779	1	48	0.0	-61.43	364.86	7.91	-53.52
CC(NC(=O)C1(C(=O)[O-])CC1C1=CC=CC=C1)C1C[N@@H+](C)CCO1	REAL300004627779	1	48	0.0	-61.43	364.86	7.91	-53.52
CC(NC(=O)C1=C(CC(=O)[O-])C2=CC=CC=C2N1)C1CN(C)CCO1	REAL300004627780	0	48	0.0	-87.56	370.90	6.59	-80.97
CC(NC(=O)C1=C(CC(=O)[O-])C2=CC=CC=C2N1)C1C[N@H+](C)CCO1	REAL300004627780	1	48	0.0	-83.50	376.99	6.57	-76.93
CC(NC(=O)C1=C(CC(=O)[O-])C2=CC=CC=C2N1)C1C[N@@H+](C)CCO1	REAL300004627780	1	48	0.0	-83.50	376.99	6.57	-76.93
CC(NC(=O)CN1C=C(C(=O)[O-])C2=CC=CC=C21)C1CN(C)CCO1	REAL300004627781	0	48	0.0	-97.40	375.60	7.57	-89.83
CC(NC(=O)CN1C=C(C(=O)[O-])C2=CC=CC=C21)C1C[N@H+](C)CCO1	REAL300004627781	1	48	0.0	-94.21	375.59	7.57	-86.64
CC(NC(=O)CN1C=C(C(=O)[O-])C2=CC=CC=C21)C1C[N@@H+](C)CCO1	REAL300004627781	1	48	0.0	-94.21	375.59	7.57	-86.64
CC1=CC=C(C(=O)[O-])C=C1C(=O)NC(C)C1CN(C)CCO1	REAL300004627782	0	44	0.0	-69.80	333.60	6.13	-63.67
CC1=CC=C(C(=O)[O-])C=C1C(=O)NC(C)C1C[N@H+](C)CCO1	REAL300004627782	1	44	0.0	-70.39	333.61	6.13	-64.26
CC1=CC=C(C(=O)[O-])C=C1C(=O)NC(C)C1C[N@@H+](C)CCO1	REAL300004627782	1	44	0.0	-70.39	333.61	6.13	-64.26
CC1=C(C(=O)[O-])C=NC=C1C(=O)NC(C)C1CN(C)CCO1	REAL300004627783	0	43	0.0	-77.60	323.23	4.22	-73.38
CC1=C(C(=O)[O-])C=NC=C1C(=O)NC(C)C1C[N@H+](C)CCO1	REAL300004627783	1	43	0.0	-77.28	323.25	4.22	-73.06
CC1=C(C(=O)[O-])C=NC=C1C(=O)NC(C)C1C[N@@H+](C)CCO1	REAL300004627783	1	43	0.0	-77.28	323.25	4.22	-73.06
CC1=CC(C(=O)[O-])=CC=C1C(=O)NC(C)C1CN(C)CCO1	REAL300004627784	0	44	0.0	-78.31	333.60	6.12	-72.19
CC1=CC(C(=O)[O-])=CC=C1C(=O)NC(C)C1C[N@H+](C)CCO1	REAL300004627784	1	44	0.0	-77.91	340.88	6.55	-71.36
CC1=CC(C(=O)[O-])=CC=C1C(=O)NC(C)C1C[N@@H+](C)CCO1	REAL300004627784	1	44	0.0	-77.91	340.88	6.55	-71.36
CC(NC(=O)C1=CC=C(C(=O)[O-])C=C1Cl)C1CN(C)CCO1	REAL300004627785	0	41	0.0	-75.20	331.24	6.40	-68.80
CC(NC(=O)C1=CC=C(C(=O)[O-])C=C1Cl)C1C[N@H+](C)CCO1	REAL300004627785	1	41	0.0	-74.69	338.48	6.83	-67.86
CC(NC(=O)C1=CC=C(C(=O)[O-])C=C1Cl)C1C[N@@H+](C)CCO1	REAL300004627785	1	41	0.0	-74.69	338.48	6.83	-67.86
CC(NC(=O)C1CC2(CC(C(=O)[O-])C2)C1)C1CN(C)CCO1	REAL300004627786	0	48	0.0	-77.95	358.21	6.30	-71.65
CC(NC(=O)C1CC2(CC(C(=O)[O-])C2)C1)C1C[N@H+](C)CCO1	REAL300004627786	1	48	0.0	-76.28	359.98	6.74	-69.54
CC(NC(=O)C1CC2(CC(C(=O)[O-])C2)C1)C1C[N@@H+](C)CCO1	REAL300004627786	1	48	0.0	-76.28	359.98	6.74	-69.54
CC(NC(=O)C1=CC=C(CCC(=O)[O-])C=C1)C1CN(C)CCO1	REAL300004627788	0	47	0.0	-76.32	362.33	7.47	-68.85
CC(NC(=O)C1=CC=C(CCC(=O)[O-])C=C1)C1C[N@H+](C)CCO1	REAL300004627788	1	47	0.0	-74.92	369.58	7.90	-67.02
CC(NC(=O)C1=CC=C(CCC(=O)[O-])C=C1)C1C[N@@H+](C)CCO1	REAL300004627788	1	47	0.0	-74.92	369.58	7.90	-67.02
CC(NC(=O)C1CC2(C1)C(C(=O)[O-])C2(F)F)C1CN(C)CCO1	REAL300004627789	0	45	0.0	-80.85	351.73	6.34	-74.51
CC(NC(=O)C1CC2(C1)C(C(=O)[O-])C2(F)F)C1C[N@H+](C)CCO1	REAL300004627789	1	45	0.0	-77.20	358.88	6.36	-70.84
CC(NC(=O)C1CC2(C1)C(C(=O)[O-])C2(F)F)C1C[N@@H+](C)CCO1	REAL300004627789	1	45	0.0	-77.20	358.88	6.36	-70.84
CC1=C(C(=O)NC(C)C2CN(C)CCO2)C=C(C(=O)[O-])S1	REAL300004627790	0	41	0.0	-69.73	334.10	5.72	-64.01
CC1=C(C(=O)NC(C)C2C[N@H+](C)CCO2)C=C(C(=O)[O-])S1	REAL300004627790	1	41	0.0	-65.21	328.60	5.73	-59.48
CC1=C(C(=O)NC(C)C2C[N@@H+](C)CCO2)C=C(C(=O)[O-])S1	REAL300004627790	1	41	0.0	-65.21	328.60	5.73	-59.48
COC1=CC(C(=O)[O-])=C(Cl)C(C(=O)NC(C)C2CN(C)CCO2)=C1	REAL300004627792	0	45	0.0	-79.74	356.46	5.58	-74.16
COC1=CC(C(=O)[O-])=C(Cl)C(C(=O)NC(C)C2C[N@H+](C)CCO2)=C1	REAL300004627792	1	45	0.0	-79.93	362.54	5.57	-74.36
COC1=CC(C(=O)[O-])=C(Cl)C(C(=O)NC(C)C2C[N@@H+](C)CCO2)=C1	REAL300004627792	1	45	0.0	-79.93	362.54	5.57	-74.36
CC1=C(C(=O)[O-])C=CC(F)=C1C(=O)NC(C)C1CN(C)CCO1	REAL300004627793	0	44	0.0	-64.91	342.69	6.19	-58.72
CC1=C(C(=O)[O-])C=CC(F)=C1C(=O)NC(C)C1C[N@H+](C)CCO1	REAL300004627793	1	44	0.0	-68.98	348.75	6.16	-62.82
CC1=C(C(=O)[O-])C=CC(F)=C1C(=O)NC(C)C1C[N@@H+](C)CCO1	REAL300004627793	1	44	0.0	-68.98	348.75	6.16	-62.82
CC(NC(=O)C1=CC2=C(C(=O)[O-])C=CC=C2S1)C1CN(C)CCO1	REAL300004627794	0	44	0.0	-85.92	353.92	7.17	-78.75
CC(NC(=O)C1=CC2=C(C(=O)[O-])C=CC=C2S1)C1C[N@H+](C)CCO1	REAL300004627794	1	44	0.0	-86.22	360.01	7.15	-79.07
CC(NC(=O)C1=CC2=C(C(=O)[O-])C=CC=C2S1)C1C[N@@H+](C)CCO1	REAL300004627794	1	44	0.0	-86.22	360.01	7.15	-79.07
CC(NC(=O)CCC1=CC=CN=C1C(=O)[O-])C1CN(C)CCO1	REAL300004627795	0	46	0.0	-70.97	352.39	5.35	-65.62
CC(NC(=O)CCC1=CC=CN=C1C(=O)[O-])C1C[N@H+](C)CCO1	REAL300004627795	1	46	0.0	-71.05	352.95	5.34	-65.71
CC(NC(=O)CCC1=CC=CN=C1C(=O)[O-])C1C[N@@H+](C)CCO1	REAL300004627795	1	46	0.0	-71.05	352.95	5.34	-65.71
CC(NC(=O)/C=C/C1=CC=C(C(=O)[O-])C=C1)C1CN(C)CCO1	REAL300004627796	0	45	0.0	-81.80	352.09	6.63	-75.17
CC(NC(=O)/C=C/C1=CC=C(C(=O)[O-])C=C1)C1C[N@H+](C)CCO1	REAL300004627796	1	45	0.0	-81.25	359.35	7.06	-74.19
CC(NC(=O)/C=C/C1=CC=C(C(=O)[O-])C=C1)C1C[N@@H+](C)CCO1	REAL300004627796	1	45	0.0	-81.25	359.35	7.06	-74.19
CC(NC(=O)C1(C(=O)[O-])CC2(CCC2)C1)C1CN(C)CCO1	REAL300004627797	0	48	0.0	-64.22	357.73	7.01	-57.21
CC(NC(=O)C1(C(=O)[O-])CC2(CCC2)C1)C1C[N@H+](C)CCO1	REAL300004627797	1	48	0.0	-49.41	356.18	6.99	-42.42
CC(NC(=O)C1(C(=O)[O-])CC2(CCC2)C1)C1C[N@@H+](C)CCO1	REAL300004627797	1	48	0.0	-49.41	356.18	6.99	-42.42
CC(NC(=O)C1=CC2=C(N1)C(C(=O)[O-])=CS2)C1CN(C)CCO1	REAL300004627798	0	42	0.0	-71.26	342.76	4.46	-66.80
CC(NC(=O)C1=CC2=C(N1)C(C(=O)[O-])=CS2)C1C[N@H+](C)CCO1	REAL300004627798	1	42	0.0	-70.61	350.01	4.89	-65.72
CC(NC(=O)C1=CC2=C(N1)C(C(=O)[O-])=CS2)C1C[N@@H+](C)CCO1	REAL300004627798	1	42	0.0	-70.61	350.01	4.89	-65.72
CC(NC(=O)C1=CC2=C(C=C(C(=O)[O-])S2)N1)C1CN(C)CCO1	REAL300004627799	0	42	0.0	-77.63	344.11	5.04	-72.59
CC(NC(=O)C1=CC2=C(C=C(C(=O)[O-])S2)N1)C1C[N@H+](C)CCO1	REAL300004627799	1	42	0.0	-77.57	344.71	5.04	-72.53
CC(NC(=O)C1=CC2=C(C=C(C(=O)[O-])S2)N1)C1C[N@@H+](C)CCO1	REAL300004627799	1	42	0.0	-77.57	344.71	5.04	-72.53
CC(NC(=O)C1=CC2=C(N1)C(C(=O)[O-])=CO2)C1CN(C)CCO1	REAL300004627800	0	42	0.0	-72.33	334.11	3.60	-68.73
CC(NC(=O)C1=CC2=C(N1)C(C(=O)[O-])=CO2)C1C[N@H+](C)CCO1	REAL300004627800	1	42	0.0	-67.71	335.88	4.03	-63.68
CC(NC(=O)C1=CC2=C(N1)C(C(=O)[O-])=CO2)C1C[N@@H+](C)CCO1	REAL300004627800	1	42	0.0	-67.71	335.88	4.03	-63.68
CC1=C(C(=O)[O-])C=CC=C1C(=O)NC(C)C1CN(C)CCO1	REAL300004627801	0	44	0.0	-83.23	328.87	6.45	-76.78
CC1=C(C(=O)[O-])C=CC=C1C(=O)NC(C)C1C[N@H+](C)CCO1	REAL300004627801	1	44	0.0	-84.37	329.51	6.45	-77.92
CC1=C(C(=O)[O-])C=CC=C1C(=O)NC(C)C1C[N@@H+](C)CCO1	REAL300004627801	1	44	0.0	-84.37	329.51	6.45	-77.92
CC(NC(=O)C=CC1=CC=C(C(=O)[O-])N=C1)C1CN(C)CCO1	REAL300004627802	0	44	0.0	-81.97	349.03	5.30	-76.67
CC(NC(=O)C=CC1=CC=C(C(=O)[O-])N=C1)C1C[N@H+](C)CCO1	REAL300004627802	1	44	0.0	-81.34	356.29	5.72	-75.62
CC(NC(=O)C=CC1=CC=C(C(=O)[O-])N=C1)C1C[N@@H+](C)CCO1	REAL300004627802	1	44	0.0	-81.34	356.29	5.72	-75.62
CC(NC(=O)[C@@H]1[C@H]2CC[C@H](O2)[C@@H]1C(=O)[O-])C1CN(C)CCO1	REAL300004627803	0	46	0.0	-68.71	345.16	4.16	-64.55
CC(NC(=O)[C@@H]1[C@H]2CC[C@H](O2)[C@@H]1C(=O)[O-])C1C[N@H+](C)CCO1	REAL300004627803	1	46	0.0	-69.19	337.69	3.82	-65.37
CC(NC(=O)[C@@H]1[C@H]2CC[C@H](O2)[C@@H]1C(=O)[O-])C1C[N@@H+](C)CCO1	REAL300004627803	1	46	0.0	-69.19	337.69	3.82	-65.37
CC(NC(=O)C1=CC=CC2=C(C(=O)[O-])C=CC=C12)C1CN(C)CCO1	REAL300004627804	0	47	0.0	-83.96	353.58	7.52	-76.44
CC(NC(=O)C1=CC=CC2=C(C(=O)[O-])C=CC=C12)C1C[N@H+](C)CCO1	REAL300004627804	1	47	0.0	-83.79	355.34	7.96	-75.83
CC(NC(=O)C1=CC=CC2=C(C(=O)[O-])C=CC=C12)C1C[N@@H+](C)CCO1	REAL300004627804	1	47	0.0	-83.79	355.34	7.96	-75.83
CC1=CC(C(=O)[O-])=CC=C1CC(=O)NC(C)C1CN(C)CCO1	REAL300004627805	0	47	0.0	-90.08	360.12	7.03	-83.05
CC1=CC(C(=O)[O-])=CC=C1CC(=O)NC(C)C1C[N@H+](C)CCO1	REAL300004627805	1	47	0.0	-88.63	358.95	6.59	-82.04
CC1=CC(C(=O)[O-])=CC=C1CC(=O)NC(C)C1C[N@@H+](C)CCO1	REAL300004627805	1	47	0.0	-88.63	358.95	6.59	-82.04
CC(NC(=O)CC1=CC(C(=O)[O-])=CS1)C1CN(C)CCO1	REAL300004627806	0	41	0.0	-88.10	334.97	5.70	-82.40
CC(NC(=O)CC1=CC(C(=O)[O-])=CS1)C1C[N@H+](C)CCO1	REAL300004627806	1	41	0.0	-82.29	335.56	5.70	-76.59
CC(NC(=O)CC1=CC(C(=O)[O-])=CS1)C1C[N@@H+](C)CCO1	REAL300004627806	1	41	0.0	-82.29	335.56	5.70	-76.59
CC(NC(=O)CC1=CC=C(C(=O)[O-])C(F)=C1)C1CN(C)CCO1	REAL300004627807	0	44	0.0	-89.92	346.80	6.14	-83.78
CC(NC(=O)CC1=CC=C(C(=O)[O-])C(F)=C1)C1C[N@H+](C)CCO1	REAL300004627807	1	44	0.0	-92.13	348.57	6.58	-85.55
CC(NC(=O)CC1=CC=C(C(=O)[O-])C(F)=C1)C1C[N@@H+](C)CCO1	REAL300004627807	1	44	0.0	-92.13	348.57	6.58	-85.55
CC(NC(=O)C1=C2CCCCC2=C(C(=O)[O-])S1)C1CN(C)CCO1	REAL300004627808	0	48	0.0	-69.36	367.76	7.43	-61.93
CC(NC(=O)C1=C2CCCCC2=C(C(=O)[O-])S1)C1C[N@H+](C)CCO1	REAL300004627808	1	48	0.0	-69.04	375.00	7.85	-61.19
CC(NC(=O)C1=C2CCCCC2=C(C(=O)[O-])S1)C1C[N@@H+](C)CCO1	REAL300004627808	1	48	0.0	-69.04	375.00	7.85	-61.19
CC(NC(=O)C12CCC(C(=O)[O-])(CC1)CC2)C1CN(C)CCO1	REAL300004627809	0	51	0.0	-79.09	368.40	6.77	-72.32
CC(NC(=O)C12CCC(C(=O)[O-])(CC1)CC2)C1C[N@H+](C)CCO1	REAL300004627809	1	51	0.0	-78.69	362.91	6.77	-71.92
CC(NC(=O)C12CCC(C(=O)[O-])(CC1)CC2)C1C[N@@H+](C)CCO1	REAL300004627809	1	51	0.0	-78.69	362.91	6.77	-71.92
CC(C)(O)C(C)(C)CNC(=O)C[N@@H+]1CCCC(C(=O)[O-])C1	REAL300004627894	0	49	0.0	-45.80	341.21	3.95	-41.85
CC(C)(CNC(=O)C[N@@H+]1CCCC(C(=O)[O-])C1)C1(O)CCOCC1	REAL300004627993	0	54	0.0	-46.12	369.72	3.65	-42.47
O=C([O-])C1CCC[N@@H+](CC(=O)NCCC2(O)CCCOC2)C1	REAL300004628085	0	48	0.0	-51.01	350.28	3.15	-47.86
O=C([O-])C1CCC[N@H+](CC(=O)NCCC2(O)CCCOC2)C1	REAL300004628085	1	48	0.0	-52.18	356.48	3.21	-48.97
CCC1=NN(C)C(CC)=C1CNC(=O)C[N@@H+]1CCCC(C(=O)[O-])C1	REAL300004628194	0	52	0.0	-48.73	395.37	7.62	-41.11
CCC1=NN(C)C(CC)=C1CNC(=O)C[N@H+]1CCCC(C(=O)[O-])C1	REAL300004628194	1	52	0.0	-51.38	400.50	7.61	-43.77
O=C([O-])C1CCC[N@H+](CC(=O)N2CC3(CCCC3)C3=CC=CC(F)=C32)C1	REAL300004628311	1	51	0.0	-45.26	373.61	11.32	-33.94
O=C([O-])C1CCC[N@@H+](CC(=O)N2CC3(CCCC3)C3=CC=CC(F)=C32)C1	REAL300004628311	1	51	0.0	-49.67	379.93	11.74	-37.93
CN1C=CN=C1C1CCCN(C(=O)C[N@@H+]2CCCC(C(=O)[O-])C2)C1	REAL300004628428	0	50	0.0	-52.84	373.94	9.22	-43.62
CN1C=CN=C1C1CCCN(C(=O)C[N@H+]2CCCC(C(=O)[O-])C2)C1	REAL300004628428	1	50	0.0	-49.21	367.22	8.76	-40.45
O=C([O-])C1CCC[N@@H+](CC(=O)N2CCCC2C2CCCC2O)C1	REAL300004628544	0	51	0.0	-51.46	362.14	6.71	-44.75
O=C([O-])C1CCC[N@H+](CC(=O)N2CCCC2C2CCCC2O)C1	REAL300004628544	1	51	0.0	-46.32	363.85	7.25	-39.07
CC1CCC(O)C(C2CCCN2C(=O)C[N@@H+]2CCCC(C(=O)[O-])C2)C1	REAL300004628663	0	57	0.0	-45.87	387.31	8.74	-37.13
CC1CCC(O)C(C2CCCN2C(=O)C[N@H+]2CCCC(C(=O)[O-])C2)C1	REAL300004628663	1	57	0.0	-42.61	387.22	8.03	-34.58
CC1CCC(O)C(C2CCCCN2C(=O)C[N@@H+]2CCCC(C(=O)[O-])C2)C1	REAL300004628783	0	60	0.0	-44.41	400.43	9.03	-35.38
CC1CCC(O)C(C2CCCCN2C(=O)C[N@H+]2CCCC(C(=O)[O-])C2)C1	REAL300004628783	1	60	0.0	-44.22	409.32	9.53	-34.69
O=C([O-])C1CCC[N@@H+](CC(=O)N2CCCC2CC(O)C2=CC=C(F)C=C2)C1	REAL300004628898	0	54	0.0	-50.27	404.43	9.14	-41.13
O=C([O-])C1CCC[N@H+](CC(=O)N2CCCC2CC(O)C2=CC=C(F)C=C2)C1	REAL300004628898	1	54	0.0	-50.27	413.11	8.93	-41.34
CC1=CC=C(C2(CNC(=O)C[N@@H+]3CCCC(C(=O)[O-])C3)CCCC2)C(C)=C1	REAL300004629022	0	59	0.0	-44.58	417.07	11.43	-33.15
CC1=CC=C(C2(CNC(=O)C[N@H+]3CCCC(C(=O)[O-])C3)CCCC2)C(C)=C1	REAL300004629022	1	59	0.0	-47.29	417.72	11.89	-35.40
O=C([O-])C1=CC=C(C(=O)NCC2CSCC[N@@H+]2CC2=CC=CC=C2)C=C1	REAL300004629070	1	48	0.0	-77.92	383.64	11.15	-66.77
O=C([O-])C1=CC=C(C(=O)NCC2CSCC[N@H+]2CC2=CC=CC=C2)C=C1	REAL300004629070	1	48	0.0	-75.75	375.81	10.35	-65.40
O=C([O-])C1=CC=CC(C(=O)NCC2CSCC[N@@H+]2CC2=CC=CC=C2)=C1	REAL300004629071	1	48	0.0	-85.39	375.86	10.33	-75.06
O=C([O-])C1=CC=CC(C(=O)NCC2CSCC[N@H+]2CC2=CC=CC=C2)=C1	REAL300004629071	1	48	0.0	-86.21	383.63	11.16	-75.05
O=C([O-])C1=CC=C(C(=O)NCC2CSCC[N@@H+]2CC2=CC=CC=C2)S1	REAL300004629072	1	45	0.0	-69.23	377.94	10.31	-58.92
O=C([O-])C1=CC=C(C(=O)NCC2CSCC[N@H+]2CC2=CC=CC=C2)S1	REAL300004629072	1	45	0.0	-69.29	377.92	10.31	-58.98
O=C([O-])C1=CC=CC(C(=O)NCC2CSCC[N@@H+]2CC2=CC=CC=C2)=N1	REAL300004629073	1	47	0.0	-60.57	381.76	9.42	-51.15
O=C([O-])C1=CC=CC(C(=O)NCC2CSCC[N@H+]2CC2=CC=CC=C2)=N1	REAL300004629073	1	47	0.0	-54.51	374.11	8.62	-45.89
O=C([O-])C1=CC=C(CCC(=O)NCC2CSCC[N@@H+]2CC2=CC=CC=C2)C=C1	REAL300004629074	0	54	0.0	-82.42	429.72	12.62	-69.80
O=C([O-])C1=CC=C(CCC(=O)NCC2CSCC[N@H+]2CC2=CC=CC=C2)C=C1	REAL300004629074	1	54	0.0	-84.54	427.83	11.79	-72.75
O=C([O-])C1=CC(C(=O)NCC2CSCC[N@@H+]2CC2=CC=CC=C2)=CC=N1	REAL300004629075	1	47	0.0	-89.31	379.74	9.38	-79.93
O=C([O-])C1=CC(C(=O)NCC2CSCC[N@H+]2CC2=CC=CC=C2)=CC=N1	REAL300004629075	1	47	0.0	-89.31	379.70	9.40	-79.91
O=C(C=CC1=CC=C(C(=O)[O-])C=C1)NCC1CSCC[N@@H+]1CC1=CC=CC=C1	REAL300004629076	0	52	0.0	-81.90	418.06	12.30	-69.60
O=C(C=CC1=CC=C(C(=O)[O-])C=C1)NCC1CSCC[N@H+]1CC1=CC=CC=C1	REAL300004629076	1	52	0.0	-84.77	416.33	11.50	-73.27
O=C([O-])C1=CC=C(C(=O)NCC2CSCC[N@@H+]2CC2=CC=CC=C2)O1	REAL300004629077	1	45	0.0	-63.49	369.98	9.51	-53.98
O=C([O-])C1=CC=C(C(=O)NCC2CSCC[N@H+]2CC2=CC=CC=C2)O1	REAL300004629077	1	45	0.0	-63.86	370.02	9.53	-54.33
O=C([O-])C1=CC=CC=C1CCC(=O)NCC1CSCC[N@@H+]1CC1=CC=CC=C1	REAL300004629078	0	54	0.0	-69.49	420.86	12.32	-57.17
O=C([O-])C1=CC=CC=C1CCC(=O)NCC1CSCC[N@H+]1CC1=CC=CC=C1	REAL300004629078	1	54	0.0	-70.44	419.03	11.52	-58.92
O=C([O-])C1=CC(CC(=O)NCC2CSCC[N@@H+]2CC2=CC=CC=C2)=CC=C1	REAL300004629079	0	51	0.0	-86.71	408.33	11.80	-74.91
O=C([O-])C1=CC(CC(=O)NCC2CSCC[N@H+]2CC2=CC=CC=C2)=CC=C1	REAL300004629079	1	51	0.0	-86.32	408.18	11.77	-74.55
O=C([O-])C1(C(=O)NCC2CSCC[N@@H+]2CC2=CC=CC=C2)CC1	REAL300004629080	1	45	0.0	-51.59	356.09	9.67	-41.92
O=C([O-])C1(C(=O)NCC2CSCC[N@H+]2CC2=CC=CC=C2)CC1	REAL300004629080	1	45	0.0	-53.75	354.41	8.86	-44.89
O=C([O-])C1(C(=O)NCC2CSCC[N@@H+]2CC2=CC=CC=C2)CC1	REAL300004629081	1	45	0.0	-51.59	356.09	9.67	-41.92
O=C([O-])C1(C(=O)NCC2CSCC[N@H+]2CC2=CC=CC=C2)CC1	REAL300004629081	1	45	0.0	-53.75	354.41	8.86	-44.89
O=C([O-])C1CCCC(C(=O)NCC2CSCC[N@@H+]2CC2=CC=CC=C2)C1	REAL300004629082	1	54	0.0	-84.67	401.25	11.14	-73.53
O=C([O-])C1CCCC(C(=O)NCC2CSCC[N@H+]2CC2=CC=CC=C2)C1	REAL300004629082	1	54	0.0	-83.23	407.75	11.28	-71.95
O=C([O-])C1=CC=C(C(=O)NCC2CSCC[N@@H+]2CC2=CC=CC=C2)C=N1	REAL300004629083	1	47	0.0	-77.72	379.52	9.35	-68.37
O=C([O-])C1=CC=C(C(=O)NCC2CSCC[N@H+]2CC2=CC=CC=C2)C=N1	REAL300004629083	1	47	0.0	-77.83	379.52	9.38	-68.45
O=C([O-])C1=CC=C(C(=O)NCC2CSCC[N@@H+]2CC2=CC=CC=C2)N=C1	REAL300004629084	1	47	0.0	-66.35	381.06	9.41	-56.94
O=C([O-])C1=CC=C(C(=O)NCC2CSCC[N@H+]2CC2=CC=CC=C2)N=C1	REAL300004629084	1	47	0.0	-66.46	381.02	9.43	-57.03
CC(C)(CC(=O)[O-])CC(=O)NCC1CSCC[N@@H+]1CC1=CC=CC=C1	REAL300004629085	0	53	0.0	-77.26	390.72	9.70	-67.56
CC(C)(CC(=O)[O-])CC(=O)NCC1CSCC[N@H+]1CC1=CC=CC=C1	REAL300004629085	1	53	0.0	-78.21	390.92	9.73	-68.48
O=C([O-])C1=CC=C(C(=O)NCC2CSCC[N@@H+]2CC2=CC=CC=C2)C(F)=C1	REAL300004629086	1	48	0.0	-78.11	388.17	11.21	-66.90
O=C([O-])C1=CC=C(C(=O)NCC2CSCC[N@H+]2CC2=CC=CC=C2)C(F)=C1	REAL300004629086	1	48	0.0	-78.12	388.16	11.24	-66.88
O=C([O-])C1=CN=C(C(=O)NCC2CSCC[N@@H+]2CC2=CC=CC=C2)C=N1	REAL300004629087	1	46	0.0	-69.25	376.53	7.52	-61.73
O=C([O-])C1=CN=C(C(=O)NCC2CSCC[N@H+]2CC2=CC=CC=C2)C=N1	REAL300004629087	1	46	0.0	-69.60	376.61	7.54	-62.06
O=C([O-])[C@H]1CC[C@H](C(=O)NCC2CSCC[N@@H+]2CC2=CC=CC=C2)CC1	REAL300004629088	1	54	0.0	-79.88	407.86	10.55	-69.33
O=C([O-])[C@H]1CC[C@H](C(=O)NCC2CSCC[N@H+]2CC2=CC=CC=C2)CC1	REAL300004629088	1	54	0.0	-75.91	406.59	11.22	-64.69
O=C([O-])C1CCC(C(=O)NCC2CSCC[N@@H+]2CC2=CC=CC=C2)CC1	REAL300004629089	1	54	0.0	-74.80	399.61	11.08	-63.72
O=C([O-])C1CCC(C(=O)NCC2CSCC[N@H+]2CC2=CC=CC=C2)CC1	REAL300004629089	1	54	0.0	-76.57	409.63	11.34	-65.23
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CN1N=C(C(=O)[O-])C=C1C(=O)NCC1CSCC[N@@H+]1CC1=CC=CC=C1	REAL300004629117	1	48	0.0	-74.88	385.83	8.82	-66.06
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C[C@@H]1C[C@H](C(=O)NCC2CSCC[N@@H+]2CC2=CC=CC=C2)O[C@H]1C(=O)[O-]	REAL300004629118	1	52	0.0	-80.13	405.91	10.64	-69.49
C[C@@H]1C[C@H](C(=O)NCC2CSCC[N@H+]2CC2=CC=CC=C2)O[C@H]1C(=O)[O-]	REAL300004629118	1	52	0.0	-82.60	405.96	10.63	-71.97
CC(C)(CCC(=O)[O-])C(=O)NCC1CSCC[N@@H+]1CC1=CC=CC=C1	REAL300004629119	1	53	0.0	-78.56	398.87	10.58	-67.98
CC(C)(CCC(=O)[O-])C(=O)NCC1CSCC[N@H+]1CC1=CC=CC=C1	REAL300004629119	1	53	0.0	-82.32	399.27	9.83	-72.49
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O=C([O-])[C@@H]1CC[C@H](C(=O)NCC2CSCC[N@@H+]2CC2=CC=CC=C2)C1	REAL300004629125	1	51	0.0	-85.32	389.07	9.85	-75.47
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CC1=CC=C(C(=O)NCC2CSCC[N@@H+]2CC2=CC=CC=C2)C=C1C(=O)[O-]	REAL300004629126	1	51	0.0	-87.17	403.40	11.75	-75.42
CC1=CC=C(C(=O)NCC2CSCC[N@H+]2CC2=CC=CC=C2)C=C1C(=O)[O-]	REAL300004629126	1	51	0.0	-87.03	403.39	11.79	-75.24
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CCC(C(=O)[O-])C(=O)NCC1CSCC[N@@H+]1CC1=CC=CC=C1	REAL300004629136	1	47	0.0	-52.99	362.01	9.76	-43.23
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CC(C)C(C(=O)[O-])C(=O)NCC1CSCC[N@@H+]1CC1=CC=CC=C1	REAL300004629137	1	50	0.0	-55.28	376.63	10.20	-45.08
CC(C)C(C(=O)[O-])C(=O)NCC1CSCC[N@H+]1CC1=CC=CC=C1	REAL300004629137	1	50	0.0	-56.05	384.48	10.13	-45.92
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CCC(NC(=O)C1=CC=C(C(=O)[O-])N1C)C1C[N@H+](CC2=CC=CC=C2)CCO1	REAL300004630514	1	55	0.0	-78.07	409.42	9.14	-68.93
CCC(NC(=O)C1=CC=C(C(=O)[O-])N1C)C1C[N@@H+](CC2=CC=CC=C2)CCO1	REAL300004630514	1	55	0.0	-77.62	419.83	9.66	-67.96
CCC(NC(=O)C1(C(=O)[O-])CC=CC1)C1C[N@H+](CC2=CC=CC=C2)CCO1	REAL300004630515	1	55	0.0	-49.66	401.93	9.46	-40.20
CCC(NC(=O)C1(C(=O)[O-])CC=CC1)C1C[N@@H+](CC2=CC=CC=C2)CCO1	REAL300004630515	1	55	0.0	-62.03	414.44	9.87	-52.16
CCC(NC(=O)CC1(CC(=O)[O-])CC1)C1C[N@H+](CC2=CC=CC=C2)CCO1	REAL300004630517	1	57	0.0	-62.92	431.63	10.06	-52.86
CCC(NC(=O)CC1(CC(=O)[O-])CC1)C1C[N@@H+](CC2=CC=CC=C2)CCO1	REAL300004630517	1	57	0.0	-62.19	419.27	9.56	-52.63
CCC(NC(=O)C1=CSC(C(=O)[O-])=N1)C1C[N@H+](CC2=CC=CC=C2)CCO1	REAL300004630518	1	50	0.0	-55.82	397.25	6.96	-48.86
CCC(NC(=O)C1=CSC(C(=O)[O-])=N1)C1C[N@@H+](CC2=CC=CC=C2)CCO1	REAL300004630518	1	50	0.0	-58.95	406.43	7.62	-51.33
CCC(NC(=O)C(OC)C(=O)[O-])C1C[N@H+](CC2=CC=CC=C2)CCO1	REAL300004630519	1	51	0.0	-52.47	392.69	8.11	-44.36
CCC(NC(=O)C(OC)C(=O)[O-])C1C[N@@H+](CC2=CC=CC=C2)CCO1	REAL300004630519	1	51	0.0	-63.03	383.69	7.41	-55.62
CCC(NC(=O)[C@@]1(C)C[C@H]1C(=O)[O-])C1C[N@H+](CC2=CC=CC=C2)CCO1	REAL300004630520	1	54	0.0	-69.84	401.77	8.91	-60.93
CCC(NC(=O)[C@@]1(C)C[C@H]1C(=O)[O-])C1C[N@@H+](CC2=CC=CC=C2)CCO1	REAL300004630520	1	54	0.0	-87.23	411.28	9.44	-77.79
CCC(NC(=O)C12CC(C(=O)[O-])(C1)CO2)C1C[N@H+](CC2=CC=CC=C2)CCO1	REAL300004630521	1	56	0.0	-69.61	427.95	7.90	-61.71
CCC(NC(=O)C12CC(C(=O)[O-])(C1)CO2)C1C[N@@H+](CC2=CC=CC=C2)CCO1	REAL300004630521	1	56	0.0	-69.54	427.91	7.92	-61.62
CCC(NC(=O)C(C)C(=O)[O-])C1C[N@H+](CC2=CC=CC=C2)CCO1	REAL300004630522	1	50	0.0	-77.76	369.06	8.47	-69.29
CCC(NC(=O)C(C)C(=O)[O-])C1C[N@@H+](CC2=CC=CC=C2)CCO1	REAL300004630522	1	50	0.0	-76.74	368.11	8.49	-68.25
CCC(NC(=O)C1(C(=O)[O-])CC1C)C1C[N@H+](CC2=CC=CC=C2)CCO1	REAL300004630523	1	54	0.0	-51.62	404.38	9.46	-42.16
CCC(NC(=O)C1(C(=O)[O-])CC1C)C1C[N@@H+](CC2=CC=CC=C2)CCO1	REAL300004630523	1	54	0.0	-52.54	394.73	9.16	-43.38
CCC(NC(=O)C1=C(C(=O)[O-])C=NN1C)C1C[N@H+](CC2=CC=CC=C2)CCO1	REAL300004630524	1	54	0.0	-61.94	412.06	7.40	-54.54
CCC(NC(=O)C1=C(C(=O)[O-])C=NN1C)C1C[N@@H+](CC2=CC=CC=C2)CCO1	REAL300004630524	1	54	0.0	-63.29	413.29	7.25	-56.04
CCC(NC(=O)C1=CC=CC(C(=O)[O-])=C1C)C1C[N@H+](CC2=CC=CC=C2)CCO1	REAL300004630525	1	57	0.0	-83.44	427.42	11.02	-72.42
CCC(NC(=O)C1=CC=CC(C(=O)[O-])=C1C)C1C[N@@H+](CC2=CC=CC=C2)CCO1	REAL300004630525	1	57	0.0	-83.75	426.96	11.03	-72.72
C=C1CCC1(C(=O)[O-])C(=O)NC(CC)C1C[N@H+](CC2=CC=CC=C2)CCO1	REAL300004630526	1	55	0.0	-49.34	417.37	9.93	-39.41
C=C1CCC1(C(=O)[O-])C(=O)NC(CC)C1C[N@@H+](CC2=CC=CC=C2)CCO1	REAL300004630526	1	55	0.0	-64.65	406.63	9.40	-55.25
CCC(NC(=O)C1=CC(C(=O)[O-])=CS1)C1C[N@H+](CC2=CC=CC=C2)CCO1	REAL300004630527	1	51	0.0	-83.27	400.80	8.83	-74.44
CCC(NC(=O)C1=CC(C(=O)[O-])=CS1)C1C[N@@H+](CC2=CC=CC=C2)CCO1	REAL300004630527	1	51	0.0	-82.65	411.18	9.36	-73.29
CCC(NC(=O)[C@@]1(C(C)C)C[C@H]1C(=O)[O-])C1C[N@H+](CC2=CC=CC=C2)CCO1	REAL300004630528	1	60	0.0	-37.96	431.86	9.80	-28.16
CCC(NC(=O)[C@@]1(C(C)C)C[C@H]1C(=O)[O-])C1C[N@@H+](CC2=CC=CC=C2)CCO1	REAL300004630528	1	60	0.0	-61.40	444.35	10.51	-50.89
CCC(NC(=O)[C@H]1[C@@H](C(=O)[O-])C1(C)C)C1C[N@H+](CC2=CC=CC=C2)CCO1	REAL300004630529	1	57	0.0	-58.24	413.10	9.48	-48.76
CCC(NC(=O)[C@H]1[C@@H](C(=O)[O-])C1(C)C)C1C[N@@H+](CC2=CC=CC=C2)CCO1	REAL300004630529	1	57	0.0	-57.19	423.46	10.01	-47.18
CN1C=C[NH+]=C1N1CCN(C(=O)C2=CC=C(C(=O)[O-])C=C2)CC1	REAL300004630600	1	41	0.0	-66.41	325.55	8.70	-57.71
CN1C=C[NH+]=C1N1CCN(C(=O)C2=CC=CC(OCC(=O)[O-])=C2)CC1	REAL300004630601	1	45	0.0	-73.20	355.85	8.95	-64.25
CN1C=C[NH+]=C1N1CCN(C(=O)C2=CC=CC(C(=O)[O-])=C2)CC1	REAL300004630602	1	41	0.0	-75.29	324.76	8.66	-66.63
CN1C=C[NH+]=C1N1CCN(C(=O)C2=CC=C(C(=O)[O-])S2)CC1	REAL300004630603	1	38	0.0	-62.95	316.36	7.76	-55.19
CN1C=C[NH+]=C1N1CCN(C(=O)C2=CC=CC(C(=O)[O-])=N2)CC1	REAL300004630604	1	40	0.0	-53.19	320.45	7.75	-45.44
CC(SC1=CC=CC=C1C(=O)N1CCN(C2=[NH+]C=CN2C)CC1)C(=O)[O-]	REAL300004630605	1	48	0.0	-72.39	380.84	10.43	-61.96
CCOC1=CC(C(=O)N2CCN(C3=[NH+]C=CN3C)CC2)=CC=C1OCC(=O)[O-]	REAL300004630606	1	52	0.0	-72.58	406.88	9.61	-62.97
CN1C=C[NH+]=C1N1CCN(C(=O)CCC2=CC=C(C(=O)[O-])C=C2)CC1	REAL300004630607	1	47	0.0	-73.00	371.34	10.53	-62.47
CN1C=C[NH+]=C1N1CCN(C(=O)C2=CC=NC(C(=O)[O-])=C2)CC1	REAL300004630608	1	40	0.0	-77.29	320.39	6.87	-70.42
CN1C=C[NH+]=C1N1CCN(C(=O)C=CC2=CC=C(C(=O)[O-])C=C2)CC1	REAL300004630609	1	45	0.0	-73.37	358.68	10.19	-63.18
CN1C=C[NH+]=C1N1CCN(C(=O)C2=CC(C(=O)[O-])=CC([N+](=O)[O-])=C2)CC1	REAL300004630610	1	43	0.0	-66.08	352.95	9.33	-56.75
CN1C=C[NH+]=C1N1CCN(C(=O)C2=CC(C(=O)[O-])=CC([N+](=O)[O-])=C2)CC1	REAL300004630611	1	43	0.0	-66.08	352.95	9.33	-56.75
CC1=C(C(=O)[O-])C=NN1C1=CC=C(C(=O)N2CCN(C3=[NH+]C=CN3C)CC2)C=C1	REAL300004630612	1	51	0.0	-72.14	399.74	10.23	-61.91
CN1C=C[NH+]=C1N1CCN(C(=O)C2=CC(C(=O)[O-])=NN2C2=CC=CC=C2)CC1	REAL300004630613	1	48	0.0	-67.68	385.27	9.74	-57.94
CN1C=C[NH+]=C1N1CCN(C(=O)C2=CC=C(C(=O)[O-])O2)CC1	REAL300004630614	1	38	0.0	-55.20	308.49	7.30	-47.90
CN1C=C[NH+]=C1N1CCN(C(=O)CCC2=CC=CC=C2C(=O)[O-])CC1	REAL300004630615	1	47	0.0	-63.04	362.70	10.27	-52.77
CC1=CC(C(=O)N2CCN(C3=[NH+]C=CN3C)CC2)=CC(C)=C1OCC(=O)[O-]	REAL300004630616	1	51	0.0	-69.24	400.63	10.50	-58.74
CN1C=C[NH+]=C1N1CCN(C(=O)CC2=CC=CC(C(=O)[O-])=C2)CC1	REAL300004630617	1	44	0.0	-80.93	349.95	9.71	-71.22
CN1C=C[NH+]=C1N1CCN(C(=O)C2CCCC(C(=O)[O-])C2)CC1	REAL300004630618	1	47	0.0	-62.00	358.62	8.91	-53.09
CN1C=C[NH+]=C1N1CCN(C(=O)C2=CC=C(C(=O)[O-])N=C2)CC1	REAL300004630619	1	40	0.0	-70.54	320.42	6.89	-63.65
CN1C=C[NH+]=C1N1CCN(C(=O)C2=CC=C(C(=O)[O-])C=N2)CC1	REAL300004630620	1	40	0.0	-58.12	320.05	7.72	-50.40
CN1C=C[NH+]=C1N1CCN(C(=O)CC(C)(C)CC(=O)[O-])CC1	REAL300004630621	1	46	0.0	-68.79	334.40	8.44	-60.35
CN1C=C[NH+]=C1N1CCN(C(=O)C2=CC=C(C(=O)[O-])C=C2F)CC1	REAL300004630622	1	41	0.0	-65.44	332.93	8.80	-56.64
CN1C=C[NH+]=C1N1CCN(C(=O)C2=CN=C(C(=O)[O-])C=N2)CC1	REAL300004630623	1	39	0.0	-60.80	315.59	5.88	-54.92
CN1C=C[NH+]=C1N1CCN(C(=O)[C@H]2CC[C@H](C(=O)[O-])CC2)CC1	REAL300004630624	1	47	0.0	-67.32	350.16	9.11	-58.21
CN1C=C[NH+]=C1N1CCN(C(=O)C2CCC(C(=O)[O-])CC2)CC1	REAL300004630625	1	47	0.0	-76.73	346.36	8.71	-68.02
CN1C=C[NH+]=C1N1CCN(C(=O)CC2=CC=C(C(=O)[O-])C=C2)CC1	REAL300004630626	1	44	0.0	-81.43	349.95	9.73	-71.70
CN1C=C[NH+]=C1N1CCN(C(=O)CN2C=C(C(=O)[O-])N=N2)CC1	REAL300004630627	1	40	0.0	-82.16	333.74	5.55	-76.61
CC1=NC(C(=O)N2CCN(C3=[NH+]C=CN3C)CC2)=CC=C1C(=O)[O-]	REAL300004630628	1	43	0.0	-58.57	336.45	8.23	-50.34
CN1C=C[NH+]=C1N1CCN(C(=O)C2=CC(Br)=CC(C(=O)[O-])=C2)CC1	REAL300004630629	1	41	0.0	-57.47	346.84	9.29	-48.18
CN1C=C[NH+]=C1N1CCN(C(=O)C2=CC=C(C(=O)[O-])C=C2)CC1	REAL300004630630	1	41	0.0	-66.41	325.55	8.70	-57.71
CN1C=C[NH+]=C1N1CCN(C(=O)[C@H]2CC[C@@H](C(=O)[O-])C2)CC1	REAL300004630631	1	44	0.0	-76.55	337.52	8.10	-68.45
CN1C=C[NH+]=C1N1CCN(C(=O)C2=CC=CC(CC(=O)[O-])=C2)CC1	REAL300004630632	1	44	0.0	-66.36	346.90	9.43	-56.93
CN1C=C[NH+]=C1N1CCN(C(=O)C2=CC=CC=C2C2=CC=CC=C2C(=O)[O-])CC1	REAL300004630633	1	51	0.0	-79.29	393.65	12.59	-66.70
CN1C=C[NH+]=C1N1CCN(C(=O)C2=C(CC(=O)[O-])OC=C2)CC1	REAL300004630634	1	41	0.0	-63.76	326.69	7.71	-56.05
CC1=COC(CC(=O)[O-])=C1C(=O)N1CCN(C2=[NH+]C=CN2C)CC1	REAL300004630635	1	44	0.0	-45.59	345.62	8.22	-37.37
CN1C=C[NH+]=C1N1CCN(C(=O)C2=CC(C(=O)[O-])=CC=N2)CC1	REAL300004630636	1	40	0.0	-68.09	319.92	7.79	-60.30
CN1C=C[NH+]=C1N1CCN(C(=O)C23CC(C(=O)[O-])(C2)C3)CC1	REAL300004630637	1	42	0.0	-66.13	329.99	8.28	-57.85
CN1C=C[NH+]=C1N1CCN(C(=O)CC2CCC(C(=O)[O-])CC2)CC1	REAL300004630638	1	50	0.0	-66.13	361.74	9.72	-56.41
CN1C=C[NH+]=C1N1CCN(C(=O)C23CCC(C(=O)[O-])(CC2)C3)CC1	REAL300004630639	1	48	0.0	-77.56	351.12	9.08	-68.48
CN1C=C[NH+]=C1N1CCN(C(=O)C23CCC(C(=O)[O-])(CC2)CC3)CC1	REAL300004630640	1	51	0.0	-70.13	359.68	9.29	-60.84
CN1C=C[NH+]=C1N1CCN(C(=O)CC(C)(C)CC(=O)[O-])CC1	REAL300004630641	1	46	0.0	-68.79	334.40	8.44	-60.35
CN1C=C[NH+]=C1N1CCN(C(=O)C2=CC=NC3=C(C(=O)[O-])C=NN32)CC1	REAL300004630642	1	43	0.0	-79.55	353.31	7.68	-71.87
CN1C=C[NH+]=C1N1CCN(C(=O)C2=C(CC(=O)[O-])C3=CC=CC=C3N2)CC1	REAL300004630643	1	48	0.0	-73.04	382.18	9.37	-63.67
CN1C=C[NH+]=C1N1CCN(C(=O)C2=NOC(C(=O)[O-])=C2)CC1	REAL300004630644	1	37	0.0	-57.49	302.93	6.81	-50.68
CN1C=C[NH+]=C1N1CCN(C(=O)C2(C(=O)[O-])CCCC2)CC1	REAL300004630645	1	44	0.0	-58.69	320.76	8.05	-50.64
CN1C=C[NH+]=C1N1CCN(C(=O)CC2CCCC3=CC=C(C(=O)[O-])C=C32)CC1	REAL300004630646	1	54	0.0	-64.14	404.09	11.93	-52.21
CC1=C(C(=O)N2CCN(C3=[NH+]C=CN3C)CC2)C=C(C(=O)[O-])O1	REAL300004630647	1	41	0.0	-62.66	330.51	7.96	-54.70
CC1=C(C(=O)[O-])OC(C(=O)N2CCN(C3=[NH+]C=CN3C)CC2)=C1	REAL300004630648	1	41	0.0	-56.20	326.74	7.99	-48.21
CN1C=C[NH+]=C1N1CCN(C(=O)CN2C=C(C(=O)[O-])C=N2)CC1	REAL300004630649	1	41	0.0	-78.34	338.61	7.04	-71.30
CN1C=C[NH+]=C1N1CCN(C(=O)C2=CC=C(C=CC(=O)[O-])O2)CC1	REAL300004630650	1	42	0.0	-59.08	341.96	8.64	-50.44
CN1C=C[NH+]=C1N1CCN(C(=O)C2(C(=O)[O-])CC3(CCC3)C2)CC1	REAL300004630651	1	48	0.0	-56.30	354.80	9.42	-46.88
CN1C=C[NH+]=C1N1CCN(C(=O)C2=CC=C(OCC(=O)[O-])C=C2)CC1	REAL300004630652	1	45	0.0	-67.67	359.87	8.91	-58.76
CN1C=C[NH+]=C1N1CCN(C(=O)C2CC(C(=O)[O-])=NN2C2=CC=CC=C2)CC1	REAL300004630653	1	50	0.0	-79.19	391.99	9.51	-69.68
CN1C=C[NH+]=C1N1CCN(C(=O)CCSCC(=O)[O-])CC1	REAL300004630654	1	41	0.0	-66.31	335.11	8.24	-58.07
CN1C=C[NH+]=C1N1CCN(C(=O)C2=CC=C(C(=O)[O-])C=N2)CC1	REAL300004630655	1	40	0.0	-58.12	320.05	7.72	-50.40
CN1C=C[NH+]=C1N1CCN(C(=O)C2=CC(C(=O)[O-])=NN2C)CC1	REAL300004630656	1	41	0.0	-65.18	324.37	6.35	-58.83
C[C@@H]1C[C@H](C(=O)N2CCN(C3=[NH+]C=CN3C)CC2)O[C@H]1C(=O)[O-]	REAL300004630657	1	45	0.0	-74.57	343.53	8.36	-66.21
CN1C=C[NH+]=C1N1CCN(C(=O)C(C)(C)CCC(=O)[O-])CC1	REAL300004630658	1	46	0.0	-74.58	341.62	8.00	-66.58
CN1C=C[NH+]=C1N1CCN(C(=O)C2=CC=C(CC(=O)[O-])C=C2)CC1	REAL300004630659	1	44	0.0	-61.22	346.93	9.45	-51.77
CN1C=C[NH+]=C1N1CCN(C(=O)C2=CC=C(C=CC(=O)[O-])C=C2)CC1	REAL300004630660	1	45	0.0	-69.36	360.96	9.89	-59.47
CN1C=C[NH+]=C1N1CCN(C(=O)C=CC2=CC(C(=O)[O-])=CO2)CC1	REAL300004630661	1	42	0.0	-70.29	343.22	8.42	-61.87
CN1C=C[NH+]=C1N1CCN(C(=O)C2=CC=CC=C2CCC(=O)[O-])CC1	REAL300004630662	1	47	0.0	-67.02	364.27	10.14	-56.88
CN1C=C[NH+]=C1N1CCN(C(=O)COCC2=C(C(=O)[O-])N=CO2)CC1	REAL300004630663	1	44	0.0	-77.72	358.06	4.80	-72.92
CN1C=C[NH+]=C1N1CCN(C(=O)C=CC2=CC=C(C(=O)[O-])O2)CC1	REAL300004630664	1	42	0.0	-63.77	344.78	8.77	-55.00
CN1C=C[NH+]=C1N1CCN(C(=O)[C@H]2CC[C@@H](C(=O)[O-])C2)CC1	REAL300004630665	1	44	0.0	-76.55	337.52	8.10	-68.45
CC1=CC=C(C(=O)N2CCN(C3=[NH+]C=CN3C)CC2)C=C1C(=O)[O-]	REAL300004630666	1	44	0.0	-73.80	340.91	9.21	-64.59
CN1C=C[NH+]=C1N1CCN(C(=O)C2=CN=CC(C(=O)[O-])=C2)CC1	REAL300004630667	1	40	0.0	-68.47	318.65	6.74	-61.73
CC1=NC=C(C(=O)[O-])C=C1C(=O)N1CCN(C2=[NH+]C=CN2C)CC1	REAL300004630668	1	43	0.0	-59.71	339.44	7.54	-52.17
CN1C=C[NH+]=C1N1CCN(C(=O)CN2C=CC(C(=O)[O-])=N2)CC1	REAL300004630669	1	41	0.0	-88.18	337.99	7.06	-81.12
CN1C=C[NH+]=C1N1CCN(C(=O)CCCN2C=CC(C(=O)[O-])=N2)CC1	REAL300004630670	1	47	0.0	-91.45	374.96	8.58	-82.87
CN1C=C[NH+]=C1N1CCN(C(=O)[C@H]2CC[C@@H](CCC(=O)[O-])O2)CC1	REAL300004630671	1	48	0.0	-78.59	373.94	8.50	-70.09
CN1C=C[NH+]=C1N1CCN(C(=O)CC[C@@H]2C[C@H](C(=O)[O-])CO2)CC1	REAL300004630672	1	48	0.0	-71.09	367.98	7.83	-63.26
CC1=C(C(=O)N2CCN(C3=[NH+]C=CN3C)CC2)OC(C(=O)[O-])=C1	REAL300004630673	1	41	0.0	-55.55	326.18	7.97	-47.58
CN1C=C[NH+]=C1N1CCN(C(=O)[C@@H]2C3C=CC(CC3)[C@@H]2C(=O)[O-])CC1	REAL300004630674	1	49	0.0	-71.70	347.83	10.27	-61.43
CN1C=C[NH+]=C1N1CCN(C(=O)[C@H]2CCCC[C@H]2C(=O)[O-])CC1	REAL300004630675	1	47	0.0	-64.38	345.57	9.28	-55.10
CN1C=CN=C1N1CCN(C(=O)C[N@@H+]2CCCC(C(=O)[O-])C2)CC1	REAL300004630676	0	49	0.0	-54.65	365.29	8.78	-45.87
CN1C=CN=C1N1CCN(C(=O)C[N@H+]2CCCC(C(=O)[O-])C2)CC1	REAL300004630676	1	49	0.0	-50.39	357.80	8.35	-42.04
CN1C=C[NH+]=C1N1CCN(C(=O)C2(C(=O)[O-])CC2C2=CC=CC=C2)CC1	REAL300004630677	1	48	0.0	-60.25	366.34	10.52	-49.73
CN1C=C[NH+]=C1N1CCN(C(=O)C2=C(CC(=O)[O-])C3=CC=CC=C3N2)CC1	REAL300004630678	1	48	0.0	-73.04	382.18	9.37	-63.67
CN1C=C[NH+]=C1N1CCN(C(=O)CN2C=C(C(=O)[O-])C3=CC=CC=C32)CC1	REAL300004630679	1	48	0.0	-90.98	383.30	11.12	-79.86
CN1C=C[NH+]=C1N1CCN(C(=O)C2CC3(CC3C(=O)[O-])C2)CC1	REAL300004630680	1	45	0.0	-78.27	355.20	9.30	-68.97
CC(C)[C@@]1(C(=O)[O-])C[C@@H]1C(=O)N1CCN(C2=[NH+]C=CN2C)CC1	REAL300004630681	1	47	0.0	-79.09	361.24	9.93	-69.16
CC1=CC=C(C(=O)[O-])C=C1C(=O)N1CCN(C2=[NH+]C=CN2C)CC1	REAL300004630682	1	44	0.0	-61.39	343.94	9.28	-52.11
CN1C=C[NH+]=C1N1CCN(C(=O)C2CC(C)(C(=O)[O-])C2)CC1	REAL300004630683	1	44	0.0	-59.28	340.57	8.31	-50.97
CN1C=C[NH+]=C1N1CCN(C(=O)C2=C(C(=O)[O-])SC=C2)CC1	REAL300004630684	1	38	0.0	-69.32	314.58	8.62	-60.70
CC1=C(C(=O)[O-])C=NC=C1C(=O)N1CCN(C2=[NH+]C=CN2C)CC1	REAL300004630686	1	43	0.0	-64.05	334.26	7.32	-56.73
CC1=CC(C(=O)[O-])=CC=C1C(=O)N1CCN(C2=[NH+]C=CN2C)CC1	REAL300004630687	1	44	0.0	-66.88	343.06	9.31	-57.57
CN1C=C[NH+]=C1N1CCN(C(=O)C2=CC=C(C(=O)[O-])C=C2Cl)CC1	REAL300004630688	1	41	0.0	-64.53	341.55	9.20	-55.33
CN1C=C[NH+]=C1N1CCN(C(=O)C2CC3(CC(C(=O)[O-])C3)C2)CC1	REAL300004630689	1	48	0.0	-71.64	372.43	9.77	-61.87
COC1=CC(C(=O)[O-])=NC(C(=O)N2CCN(C3=[NH+]C=CN3C)CC2)=C1	REAL300004630690	1	44	0.0	-51.62	350.13	7.05	-44.57
CN1C=C[NH+]=C1N1CCN(C(=O)C2=CC=C(C(=O)[O-])N2C)CC1	REAL300004630691	1	42	0.0	-67.88	325.03	7.89	-59.99
CN1C=C[NH+]=C1N1CCN(C(=O)C2(C(=O)[O-])CC=CC2)CC1	REAL300004630692	1	42	0.0	-57.03	316.16	7.99	-49.04
CN1C=C[NH+]=C1N1CCN(C(=O)C2=CC=C(CCC(=O)[O-])C=C2)CC1	REAL300004630693	1	47	0.0	-66.16	368.33	10.25	-55.91
CN1C=C[NH+]=C1N1CCN(C(=O)CC2(CC(=O)[O-])CC2)CC1	REAL300004630695	1	44	0.0	-63.42	338.86	8.75	-54.67
CN1C=C[NH+]=C1N1CCN(C(=O)C2CC3(C2)C(C(=O)[O-])C3(F)F)CC1	REAL300004630696	1	45	0.0	-69.90	365.14	9.38	-60.52
CN1C=C[NH+]=C1N1CCN(C(=O)C2=CSC(C(=O)[O-])=N2)CC1	REAL300004630697	1	37	0.0	-50.35	311.69	6.66	-43.69
CC1=C(C(=O)N2CCN(C3=[NH+]C=CN3C)CC2)C=C(C(=O)[O-])S1	REAL300004630698	1	41	0.0	-61.26	337.20	8.53	-52.73
CN1C=C[NH+]=C1N1CCN(C(=O)C2=CC3=C(SC(C(=O)[O-])=C3)S2)CC1	REAL300004630699	1	41	0.0	-69.41	353.09	9.24	-60.17
COC1=CC(C(=O)[O-])=C(Cl)C(C(=O)N2CCN(C3=[NH+]C=CN3C)CC2)=C1	REAL300004630700	1	45	0.0	-66.75	366.77	8.38	-58.37
CC1=C(C(=O)[O-])C=CC(F)=C1C(=O)N1CCN(C2=[NH+]C=CN2C)CC1	REAL300004630701	1	44	0.0	-58.17	349.61	9.32	-48.85
CN1C=C[NH+]=C1N1CCN(C(=O)C2=CC3=C(C(=O)[O-])C=CC=C3S2)CC1	REAL300004630702	1	44	0.0	-78.23	357.55	9.88	-68.35
CN1C=C[NH+]=C1N1CCN(C(=O)CCC2=CC=CN=C2C(=O)[O-])CC1	REAL300004630703	1	46	0.0	-67.75	358.91	8.52	-59.23
CN1C=C[NH+]=C1N1CCN(C(=O)C23CC(C(=O)[O-])(C2)CO3)CC1	REAL300004630704	1	43	0.0	-62.86	332.94	6.85	-56.01
CN1C=C[NH+]=C1N1CCN(C(=O)/C=C/C2=CC=C(C(=O)[O-])C=C2)CC1	REAL300004630705	1	45	0.0	-73.10	358.71	10.20	-62.90
CN1C=C[NH+]=C1N1CCN(C(=O)C2(C(=O)[O-])CC3(CCC3)C2)CC1	REAL300004630706	1	48	0.0	-56.30	354.80	9.42	-46.88
CN1C=C[NH+]=C1N1CCN(C(=O)C2=C(C(=O)[O-])C=NN2C)CC1	REAL300004630707	1	41	0.0	-60.92	331.89	6.30	-54.62
CN1C=C[NH+]=C1N1CCN(C(=O)C2=CC3=C(N2)C(C(=O)[O-])=CS3)CC1	REAL300004630708	1	42	0.0	-59.44	347.25	8.23	-51.21
CN1C=C[NH+]=C1N1CCN(C(=O)C2=CC3=C(C=C(C(=O)[O-])S3)N2)CC1	REAL300004630709	1	42	0.0	-69.02	347.45	8.34	-60.68
CN1C=C[NH+]=C1N1CCN(C(=O)C2=CC3=C(N2)C(C(=O)[O-])=CO3)CC1	REAL300004630710	1	42	0.0	-60.45	338.57	7.34	-53.11
CC1=C(C(=O)[O-])C=CC=C1C(=O)N1CCN(C2=[NH+]C=CN2C)CC1	REAL300004630711	1	44	0.0	-71.00	338.31	9.18	-61.82
CN1C=C[NH+]=C1N1CCN(C(=O)C=CC2=CC=C(C(=O)[O-])N=C2)CC1	REAL300004630712	1	44	0.0	-73.95	354.46	8.42	-65.53
C=C1CCC1(C(=O)[O-])C(=O)N1CCN(C2=[NH+]C=CN2C)CC1	REAL300004630713	1	42	0.0	-58.14	319.40	7.72	-50.42
CN1C=C[NH+]=C1N1CCN(C(=O)C2=CC(C(=O)[O-])=CS2)CC1	REAL300004630714	1	38	0.0	-74.12	315.45	7.63	-66.49
CN1C=C[NH+]=C1N1CCN(C(=O)[C@@H]2[C@H]3CC[C@H](O3)[C@@H]2C(=O)[O-])CC1	REAL300004630715	1	46	0.0	-58.40	347.45	7.55	-50.85
CN1C=C[NH+]=C1N1CCN(C(=O)C2=CC=CC3=C(C(=O)[O-])C=CC=C23)CC1	REAL300004630716	1	47	0.0	-70.91	365.20	10.78	-60.13
CC(C)[C@]1(C(=O)N2CCN(C3=[NH+]C=CN3C)CC2)C[C@H]1C(=O)[O-]	REAL300004630717	1	47	0.0	-52.72	356.88	8.41	-44.31
CC1=CC(C(=O)[O-])=CC=C1CC(=O)N1CCN(C2=[NH+]C=CN2C)CC1	REAL300004630718	1	47	0.0	-82.99	366.64	10.18	-72.81
CN1C=C[NH+]=C1N1CCN(C(=O)CC2=CC(C(=O)[O-])=CS2)CC1	REAL300004630719	1	41	0.0	-76.79	341.50	8.86	-67.93
CN1C=C[NH+]=C1N1CCN(C(=O)CC2=CC=C(C(=O)[O-])C(F)=C2)CC1	REAL300004630720	1	44	0.0	-84.62	354.49	9.75	-74.87
CN1C=C[NH+]=C1N1CCN(C(=O)[C@H]2[C@@H](C(=O)[O-])C2(C)C)CC1	REAL300004630721	1	44	0.0	-70.14	339.62	8.24	-61.90
CN1C=C[NH+]=C1N1CCN(C(=O)C2=C3CCCCC3=C(C(=O)[O-])S2)CC1	REAL300004630722	1	48	0.0	-63.91	372.59	10.21	-53.70
CN1C=C[NH+]=C1N1CCN(C(=O)C23CCC(C(=O)[O-])(CC2)CC3)CC1	REAL300004630723	1	51	0.0	-70.13	359.68	9.29	-60.84
CC(CC(O)C1=CC=C(F)C=C1)NC(=O)C[N@@H+]1CCCC(C(=O)[O-])C1	REAL300004630801	0	50	0.0	-51.52	389.92	7.53	-43.99
CC(CC(O)C1=CC=C(F)C=C1)NC(=O)C[N@H+]1CCCC(C(=O)[O-])C1	REAL300004630801	1	50	0.0	-51.16	384.25	7.57	-43.59
COC(CNC(=O)C[N@@H+]1CCCC(C(=O)[O-])C1)C1=CC=CC=C1Cl	REAL300004630929	0	47	0.0	-47.84	376.78	7.81	-40.03
COC(CNC(=O)C[N@H+]1CCCC(C(=O)[O-])C1)C1=CC=CC=C1Cl	REAL300004630929	1	47	0.0	-48.34	382.92	7.83	-40.51
O=C([O-])C1=CC=C(C(=O)N2CCC3C(CCC[N@@H+]3CC3=CC=CC=C3)C2)C=C1	REAL300004630982	0	54	0.0	-75.87	404.33	12.46	-63.41
O=C([O-])C1=CC=C(C(=O)N2CCC3C(CCC[N@H+]3CC3=CC=CC=C3)C2)C=C1	REAL300004630982	1	54	0.0	-74.20	394.08	11.96	-62.24
O=C([O-])C1=CC=CC(C(=O)N2CCC3C(CCC[N@@H+]3CC3=CC=CC=C3)C2)=C1	REAL300004630983	0	54	0.0	-88.08	403.17	12.47	-75.61
O=C([O-])C1=CC=CC(C(=O)N2CCC3C(CCC[N@H+]3CC3=CC=CC=C3)C2)=C1	REAL300004630983	1	54	0.0	-83.92	393.99	11.95	-71.97
O=C([O-])C1=CC=C(C(=O)N2CCC3C(CCC[N@@H+]3CC3=CC=CC=C3)C2)S1	REAL300004630984	0	51	0.0	-70.31	398.10	11.70	-58.61
O=C([O-])C1=CC=C(C(=O)N2CCC3C(CCC[N@H+]3CC3=CC=CC=C3)C2)S1	REAL300004630984	1	51	0.0	-70.52	387.26	11.14	-59.38
O=C([O-])C1=CC=CC(C(=O)N2CCC3C(CCC[N@@H+]3CC3=CC=CC=C3)C2)=N1	REAL300004630985	0	53	0.0	-58.34	401.26	11.52	-46.82
O=C([O-])C1=CC=CC(C(=O)N2CCC3C(CCC[N@H+]3CC3=CC=CC=C3)C2)=N1	REAL300004630985	1	53	0.0	-56.78	390.09	11.03	-45.75
O=C([O-])C1=CC(C(=O)N2CCC3C(CCC[N@@H+]3CC3=CC=CC=C3)C2)=CC=N1	REAL300004630986	0	53	0.0	-88.51	400.50	10.71	-77.80
O=C([O-])C1=CC(C(=O)N2CCC3C(CCC[N@H+]3CC3=CC=CC=C3)C2)=CC=N1	REAL300004630986	1	53	0.0	-86.23	389.70	10.21	-76.02
O=C([O-])C1=CC=C(C(=O)N2CCC3C(CCC[N@@H+]3CC3=CC=CC=C3)C2)O1	REAL300004630987	0	51	0.0	-61.40	388.82	11.12	-50.28
O=C([O-])C1=CC=C(C(=O)N2CCC3C(CCC[N@H+]3CC3=CC=CC=C3)C2)O1	REAL300004630987	1	51	0.0	-61.53	378.47	10.69	-50.84
O=C([O-])C1=CC=CC(CC(=O)N2CCC3C(CCC[N@@H+]3CC3=CC=CC=C3)C2)=C1	REAL300004630988	0	57	0.0	-89.59	430.35	13.58	-76.01
O=C([O-])C1=CC=CC(CC(=O)N2CCC3C(CCC[N@H+]3CC3=CC=CC=C3)C2)=C1	REAL300004630988	1	57	0.0	-88.64	419.67	12.98	-75.66
O=C([O-])C1(C(=O)N2CCC3C(CCC[N@@H+]3CC3=CC=CC=C3)C2)CC1	REAL300004630989	0	51	0.0	-65.21	378.59	11.08	-54.13
O=C([O-])C1(C(=O)N2CCC3C(CCC[N@H+]3CC3=CC=CC=C3)C2)CC1	REAL300004630989	1	51	0.0	-65.53	379.34	11.05	-54.48
O=C([O-])C1(C(=O)N2CCC3C(CCC[N@@H+]3CC3=CC=CC=C3)C2)CC1	REAL300004630990	0	51	0.0	-65.21	378.59	11.08	-54.13
O=C([O-])C1(C(=O)N2CCC3C(CCC[N@H+]3CC3=CC=CC=C3)C2)CC1	REAL300004630990	1	51	0.0	-65.53	379.34	11.05	-54.48
O=C([O-])C1CCCC(C(=O)N2CCC3C(CCC[N@@H+]3CC3=CC=CC=C3)C2)C1	REAL300004630991	0	60	0.0	-86.83	410.34	12.12	-74.71
O=C([O-])C1CCCC(C(=O)N2CCC3C(CCC[N@H+]3CC3=CC=CC=C3)C2)C1	REAL300004630991	1	60	0.0	-84.62	410.30	12.12	-72.50
O=C([O-])C1=CC=C(C(=O)N2CCC3C(CCC[N@@H+]3CC3=CC=CC=C3)C2)C=N1	REAL300004630992	0	53	0.0	-78.90	401.02	10.75	-68.15
O=C([O-])C1=CC=C(C(=O)N2CCC3C(CCC[N@H+]3CC3=CC=CC=C3)C2)C=N1	REAL300004630992	1	53	0.0	-74.32	389.73	10.09	-64.23
O=C([O-])C1=CC=C(C(=O)N2CCC3C(CCC[N@@H+]3CC3=CC=CC=C3)C2)N=C1	REAL300004630993	0	53	0.0	-65.13	400.19	11.58	-53.55
O=C([O-])C1=CC=C(C(=O)N2CCC3C(CCC[N@H+]3CC3=CC=CC=C3)C2)N=C1	REAL300004630993	1	53	0.0	-65.22	400.10	11.61	-53.61
CC(C)(CC(=O)[O-])CC(=O)N1CCC2C(CCC[N@@H+]2CC2=CC=CC=C2)C1	REAL300004630994	0	59	0.0	-77.17	414.81	12.33	-64.84
CC(C)(CC(=O)[O-])CC(=O)N1CCC2C(CCC[N@H+]2CC2=CC=CC=C2)C1	REAL300004630994	1	59	0.0	-77.21	414.68	12.32	-64.89
O=C([O-])C1=CC=C(C(=O)N2CCC3C(CCC[N@@H+]3CC3=CC=CC=C3)C2)C(F)=C1	REAL300004630995	0	54	0.0	-76.09	409.79	12.57	-63.52
O=C([O-])C1=CC=C(C(=O)N2CCC3C(CCC[N@H+]3CC3=CC=CC=C3)C2)C(F)=C1	REAL300004630995	1	54	0.0	-74.45	398.95	12.01	-62.44
O=C([O-])C1=CN=C(C(=O)N2CCC3C(CCC[N@@H+]3CC3=CC=CC=C3)C2)C=N1	REAL300004630996	0	52	0.0	-68.39	395.76	9.73	-58.66
O=C([O-])C1=CN=C(C(=O)N2CCC3C(CCC[N@H+]3CC3=CC=CC=C3)C2)C=N1	REAL300004630996	1	52	0.0	-68.42	395.66	9.76	-58.66
O=C([O-])[C@H]1CC[C@H](C(=O)N2CCC3C(CCC[N@@H+]3CC3=CC=CC=C3)C2)CC1	REAL300004630997	0	60	0.0	-74.72	419.57	12.41	-62.31
O=C([O-])[C@H]1CC[C@H](C(=O)N2CCC3C(CCC[N@H+]3CC3=CC=CC=C3)C2)CC1	REAL300004630997	1	60	0.0	-75.97	430.50	12.96	-63.01
O=C([O-])C1CCC(C(=O)N2CCC3C(CCC[N@@H+]3CC3=CC=CC=C3)C2)CC1	REAL300004630998	0	60	0.0	-85.53	420.30	12.68	-72.85
O=C([O-])C1CCC(C(=O)N2CCC3C(CCC[N@H+]3CC3=CC=CC=C3)C2)CC1	REAL300004630998	1	60	0.0	-82.81	419.81	12.62	-70.19
O=C([O-])C1=CC=C(CC(=O)N2CCC3C(CCC[N@@H+]3CC3=CC=CC=C3)C2)C=C1	REAL300004630999	0	57	0.0	-89.46	419.58	13.00	-76.46
O=C([O-])C1=CC=C(CC(=O)N2CCC3C(CCC[N@H+]3CC3=CC=CC=C3)C2)C=C1	REAL300004630999	1	57	0.0	-91.01	430.30	13.57	-77.44
O=C([O-])C1=CN(CC(=O)N2CCC3C(CCC[N@@H+]3CC3=CC=CC=C3)C2)N=N1	REAL300004631000	0	53	0.0	-92.53	407.48	9.50	-83.03
O=C([O-])C1=CN(CC(=O)N2CCC3C(CCC[N@H+]3CC3=CC=CC=C3)C2)N=N1	REAL300004631000	1	53	0.0	-93.05	407.37	9.49	-83.56
CC1=NC(C(=O)N2CCC3C(CCC[N@@H+]3CC3=CC=CC=C3)C2)=CC=C1C(=O)[O-]	REAL300004631001	0	56	0.0	-66.02	417.02	12.02	-54.00
CC1=NC(C(=O)N2CCC3C(CCC[N@H+]3CC3=CC=CC=C3)C2)=CC=C1C(=O)[O-]	REAL300004631001	1	56	0.0	-64.73	405.71	11.53	-53.20
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CC[N@H+]1CCCC1CNC(=O)C1=CC=CC=C1C1=CC=CC=C1C(=O)[O-]	REAL300004631990	1	50	0.0	-67.23	383.72	10.71	-56.52
CC[N@@H+]1CCCC1CNC(=O)C12CCC(C(=O)[O-])(CC1)CC2	REAL300004631991	0	50	0.0	-74.32	356.92	8.58	-65.74
CC[N@H+]1CCCC1CNC(=O)C12CCC(C(=O)[O-])(CC1)CC2	REAL300004631991	1	50	0.0	-75.12	355.03	7.78	-67.34
CC[N@@H+]1CCCC1CNC(=O)C1=CC=NC2=C(C(=O)[O-])C=NN21	REAL300004631992	0	42	0.0	-74.57	333.30	6.20	-68.37
CC[N@H+]1CCCC1CNC(=O)C1=CC=NC2=C(C(=O)[O-])C=NN21	REAL300004631992	1	42	0.0	-73.91	339.17	6.57	-67.34
CC[N@@H+]1CCCC1CNC(=O)C1=C(CC(=O)[O-])C2=CC=CC=C2N1	REAL300004631993	0	47	0.0	-77.13	365.58	8.37	-68.76
CC[N@H+]1CCCC1CNC(=O)C1=C(CC(=O)[O-])C2=CC=CC=C2N1	REAL300004631993	1	47	0.0	-77.14	364.81	8.17	-68.97
CC[N@@H+]1CCCC1CNC(=O)CC1CCCC2=CC=C(C(=O)[O-])C=C21	REAL300004631994	0	53	0.0	-71.29	390.40	9.79	-61.50
CC[N@H+]1CCCC1CNC(=O)CC1CCCC2=CC=C(C(=O)[O-])C=C21	REAL300004631994	1	53	0.0	-66.62	392.32	10.57	-56.05
CC[N@@H+]1CCCC1CNC(=O)C1=CC=C(OCC(=O)[O-])C=C1	REAL300004631995	0	44	0.0	-72.92	342.51	7.17	-65.75
CC[N@H+]1CCCC1CNC(=O)C1=CC=C(OCC(=O)[O-])C=C1	REAL300004631995	1	44	0.0	-72.11	343.56	7.74	-64.37
CC[N@@H+]1CCCC1CNC(=O)C1CC(C(=O)[O-])=NN1C1=CC=CC=C1	REAL300004631996	0	49	0.0	-80.92	379.54	7.45	-73.47
CC[N@H+]1CCCC1CNC(=O)C1CC(C(=O)[O-])=NN1C1=CC=CC=C1	REAL300004631996	1	49	0.0	-77.86	382.98	8.22	-69.64
CC[N@@H+]1CCCC1CNC(=O)C1=CC=C(C=CC(=O)[O-])C=C1	REAL300004631997	0	44	0.0	-74.60	343.26	8.16	-66.44
CC[N@H+]1CCCC1CNC(=O)C1=CC=C(C=CC(=O)[O-])C=C1	REAL300004631997	1	44	0.0	-73.90	345.43	8.98	-64.92
CC[N@@H+]1CCCC1CNC(=O)C1=CC=CC=C1CCC(=O)[O-]	REAL300004631998	0	46	0.0	-75.74	346.42	8.42	-67.32
CC[N@H+]1CCCC1CNC(=O)C1=CC=CC=C1CCC(=O)[O-]	REAL300004631998	1	46	0.0	-77.99	347.04	8.96	-69.03
CC[N@@H+]1CCCC1CNC(=O)COCC1=C(C(=O)[O-])N=CO1	REAL300004631999	0	43	0.0	-78.04	344.64	3.16	-74.88
CC[N@H+]1CCCC1CNC(=O)COCC1=C(C(=O)[O-])N=CO1	REAL300004631999	1	43	0.0	-81.36	345.43	3.20	-78.16
CC[N@@H+]1CCCC1CNC(=O)CCCN1C=CC(C(=O)[O-])=N1	REAL300004632000	0	46	0.0	-89.55	360.87	6.42	-83.13
CC[N@H+]1CCCC1CNC(=O)CCCN1C=CC(C(=O)[O-])=N1	REAL300004632000	1	46	0.0	-91.07	362.34	7.00	-84.07
CC[N@@H+]1CCCC1CNC(=O)[C@@H]1C2C=CC(CC2)[C@@H]1C(=O)[O-]	REAL300004632001	0	48	0.0	-43.71	336.71	9.05	-34.66
CC[N@H+]1CCCC1CNC(=O)[C@@H]1C2C=CC(CC2)[C@@H]1C(=O)[O-]	REAL300004632001	1	48	0.0	-55.37	349.28	8.48	-46.89
CC[N@@H+]1CCCC1CNC(=O)C1(C(=O)[O-])CC1C1=CC=CC=C1	REAL300004632002	0	47	0.0	-48.09	357.20	9.11	-38.98
CC[N@H+]1CCCC1CNC(=O)C1(C(=O)[O-])CC1C1=CC=CC=C1	REAL300004632002	1	47	0.0	-41.45	353.67	9.26	-32.19
CC[N@@H+]1CCCC1CNC(=O)C1=C(CC(=O)[O-])C2=CC=CC=C2N1	REAL300004632003	0	47	0.0	-77.13	365.58	8.37	-68.76
CC[N@H+]1CCCC1CNC(=O)C1=C(CC(=O)[O-])C2=CC=CC=C2N1	REAL300004632003	1	47	0.0	-77.14	364.81	8.17	-68.97
CC[N@@H+]1CCCC1CNC(=O)CN1C=C(C(=O)[O-])C2=CC=CC=C21	REAL300004632004	0	47	0.0	-93.62	369.88	9.54	-84.08
CC[N@H+]1CCCC1CNC(=O)CN1C=C(C(=O)[O-])C2=CC=CC=C21	REAL300004632004	1	47	0.0	-91.43	370.68	9.58	-81.85
CC[N@@H+]1CCCC1CNC(=O)C1=CC=C(C(=O)[O-])C=C1Cl	REAL300004632005	0	40	0.0	-72.12	323.92	7.39	-64.73
CC[N@H+]1CCCC1CNC(=O)C1=CC=C(C(=O)[O-])C=C1Cl	REAL300004632005	1	40	0.0	-71.78	329.79	7.76	-64.02
CC[N@@H+]1CCCC1CNC(=O)C1=CC(OC)=CC(C(=O)[O-])=N1	REAL300004632006	0	43	0.0	-58.12	339.03	4.46	-53.66
CC[N@H+]1CCCC1CNC(=O)C1=CC(OC)=CC(C(=O)[O-])=N1	REAL300004632006	1	43	0.0	-50.97	339.82	5.00	-45.97
CC[N@@H+]1CCCC1CNC(=O)C1=CC=C(CCC(=O)[O-])C=C1	REAL300004632007	0	46	0.0	-72.25	355.08	8.47	-63.78
CC[N@H+]1CCCC1CNC(=O)C1=CC=C(CCC(=O)[O-])C=C1	REAL300004632007	1	46	0.0	-71.61	356.16	9.03	-62.58
CC[N@@H+]1CCCC1CNC(=O)C1CC2(C1)C(C(=O)[O-])C2(F)F	REAL300004632008	0	44	0.0	-63.75	344.88	7.34	-56.41
CC[N@H+]1CCCC1CNC(=O)C1CC2(C1)C(C(=O)[O-])C2(F)F	REAL300004632008	1	44	0.0	-70.01	348.91	8.16	-61.85
CC[N@@H+]1CCCC1CNC(=O)C1=CC2=C(SC(C(=O)[O-])=C2)S1	REAL300004632009	0	40	0.0	-74.06	341.26	7.47	-66.59
CC[N@H+]1CCCC1CNC(=O)C1=CC2=C(SC(C(=O)[O-])=C2)S1	REAL300004632009	1	40	0.0	-72.69	341.78	7.98	-64.71
CC[N@@H+]1CCCC1CNC(=O)C1=CC(OC)=CC(C(=O)[O-])=C1Cl	REAL300004632010	0	44	0.0	-75.05	351.06	7.38	-67.67
CC[N@H+]1CCCC1CNC(=O)C1=CC(OC)=CC(C(=O)[O-])=C1Cl	REAL300004632010	1	44	0.0	-74.77	348.99	6.57	-68.20
CC[N@@H+]1CCCC1CNC(=O)C1=C(F)C=CC(C(=O)[O-])=C1C	REAL300004632011	0	43	0.0	-60.75	340.01	7.84	-52.91
CC[N@H+]1CCCC1CNC(=O)C1=C(F)C=CC(C(=O)[O-])=C1C	REAL300004632011	1	43	0.0	-64.02	335.40	7.17	-56.85
CC[N@@H+]1CCCC1CNC(=O)C1=CC2=C(C(=O)[O-])C=CC=C2S1	REAL300004632012	0	43	0.0	-79.81	346.61	8.16	-71.65
CC[N@H+]1CCCC1CNC(=O)C1=CC2=C(C(=O)[O-])C=CC=C2S1	REAL300004632012	1	43	0.0	-79.83	347.83	8.73	-71.10
CC[N@@H+]1CCCC1CNC(=O)CCC1=CC=CN=C1C(=O)[O-]	REAL300004632013	0	45	0.0	-65.33	345.02	6.86	-58.47
CC[N@H+]1CCCC1CNC(=O)CCC1=CC=CN=C1C(=O)[O-]	REAL300004632013	1	45	0.0	-67.29	346.98	7.14	-60.15
CC[N@@H+]1CCCC1CNC(=O)/C=C/C1=CC=C(C(=O)[O-])C=C1	REAL300004632014	0	44	0.0	-76.69	351.80	8.47	-68.22
CC[N@H+]1CCCC1CNC(=O)/C=C/C1=CC=C(C(=O)[O-])C=C1	REAL300004632014	1	44	0.0	-76.09	346.49	8.60	-67.49
CC[N@@H+]1CCCC1CNC(=O)C1=CC2=C(N1)C(C(=O)[O-])=CS2	REAL300004632015	0	41	0.0	-64.00	336.61	5.89	-58.11
CC[N@H+]1CCCC1CNC(=O)C1=CC2=C(N1)C(C(=O)[O-])=CS2	REAL300004632015	1	41	0.0	-63.42	342.48	6.27	-57.15
CC[N@@H+]1CCCC1CNC(=O)C1=CC2=C(C=C(C(=O)[O-])S2)N1	REAL300004632016	0	41	0.0	-75.15	336.79	6.03	-69.12
CC[N@H+]1CCCC1CNC(=O)C1=CC2=C(C=C(C(=O)[O-])S2)N1	REAL300004632016	1	41	0.0	-73.47	338.02	6.61	-66.86
CC[N@@H+]1CCCC1CNC(=O)C1=CC2=C(N1)C(C(=O)[O-])=CO2	REAL300004632017	0	41	0.0	-65.71	327.98	5.05	-60.66
CC[N@H+]1CCCC1CNC(=O)C1=CC2=C(N1)C(C(=O)[O-])=CO2	REAL300004632017	1	41	0.0	-60.91	328.50	5.56	-55.35
CC[N@@H+]1CCCC1CNC(=O)C=CC1=CC=C(C(=O)[O-])N=C1	REAL300004632018	0	43	0.0	-77.78	347.59	6.71	-71.07
CC[N@H+]1CCCC1CNC(=O)C=CC1=CC=C(C(=O)[O-])N=C1	REAL300004632018	1	43	0.0	-78.37	341.78	6.30	-72.07
CC[N@@H+]1CCCC1CNC(=O)C1=CC=CC2=C(C(=O)[O-])C=CC=C12	REAL300004632019	0	46	0.0	-80.07	349.35	9.75	-70.32
CC[N@H+]1CCCC1CNC(=O)C1=CC=CC2=C(C(=O)[O-])C=CC=C12	REAL300004632019	1	46	0.0	-79.89	347.29	8.94	-70.95
CC[N@@H+]1CCCC1CNC(=O)CC1=CC=C(C(=O)[O-])C=C1C	REAL300004632020	0	46	0.0	-84.20	352.96	8.07	-76.13
CC[N@H+]1CCCC1CNC(=O)CC1=CC=C(C(=O)[O-])C=C1C	REAL300004632020	1	46	0.0	-86.21	354.73	8.82	-77.39
CC[N@@H+]1CCCC1CNC(=O)CC1=CC=C(C(=O)[O-])C(F)=C1	REAL300004632021	0	43	0.0	-87.47	341.08	8.12	-79.35
CC[N@H+]1CCCC1CNC(=O)CC1=CC=C(C(=O)[O-])C(F)=C1	REAL300004632021	1	43	0.0	-87.48	341.87	8.16	-79.32
CC[N@@H+]1CCCC1CNC(=O)C1=C2CCCCC2=C(C(=O)[O-])S1	REAL300004632022	0	47	0.0	-66.14	366.28	8.82	-57.32
CC[N@H+]1CCCC1CNC(=O)C1=C2CCCCC2=C(C(=O)[O-])S1	REAL300004632022	1	47	0.0	-66.78	360.48	8.43	-58.35
CC[N@@H+]1CCCC1CNC(=O)C12CCC(C(=O)[O-])(CC1)CC2	REAL300004632023	0	50	0.0	-74.32	356.92	8.58	-65.74
CC[N@H+]1CCCC1CNC(=O)C12CCC(C(=O)[O-])(CC1)CC2	REAL300004632023	1	50	0.0	-75.12	355.03	7.78	-67.34
O=C([O-])C1CCC[N@@H+](CC(=O)N(CC2=CC=CO2)CC2=CC=CC=C2O)C1	REAL300004632091	0	51	0.0	-45.71	382.56	9.30	-36.41
O=C([O-])C1CCC[N@H+](CC(=O)N(CC2=CC=CO2)CC2=CC=CC=C2O)C1	REAL300004632091	1	51	0.0	-42.02	383.34	9.75	-32.27
O=C([O-])C1CCC[N@@H+](CC(=O)N(CC2=CC=CC=C2O)CC2CCCO2)C1	REAL300004632193	0	55	0.0	-43.60	407.37	7.71	-35.89
O=C([O-])C1CCC[N@H+](CC(=O)N(CC2=CC=CC=C2O)CC2CCCO2)C1	REAL300004632193	1	55	0.0	-42.15	405.39	8.40	-33.75
CC(C1=CC=CC=C1)N(CC1=CC=CC=C1O)C(=O)C[N@@H+]1CCCC(C(=O)[O-])C1	REAL300004632283	0	57	0.0	-45.94	428.64	11.60	-34.34
CC(C1=CC=CC=C1)N(CC1=CC=CC=C1O)C(=O)C[N@H+]1CCCC(C(=O)[O-])C1	REAL300004632283	1	57	0.0	-43.44	419.04	11.05	-32.39
O=C(C[N@H+]1CCCC(C(=O)[O-])C1)NCC(C1=CC=CS1)N1CCOCC1	REAL300004632383	0	53	0.0	-47.22	407.50	6.25	-40.97
O=C(C[N@@H+]1CCCC(C(=O)[O-])C1)NCC(C1=CC=CS1)N1CCOCC1	REAL300004632383	1	53	0.0	-49.29	396.29	5.51	-43.78
O=C([O-])C1CCC[N@H+](CC(=O)NC2=CC=C3C(=C2)N=C2CCCCCN32)C1	REAL300004632505	0	53	0.0	-52.53	389.10	9.91	-42.62
O=C([O-])C1CCC[N@@H+](CC(=O)NC2=CC=C3C(=C2)N=C2CCCCCN32)C1	REAL300004632505	1	53	0.0	-52.01	388.00	9.48	-42.53
C[NH+](C)C1(CNC(=O)C2=CC=C(C(=O)[O-])C=C2)CCCCC1	REAL300004632554	0	46	0.0	-74.01	328.35	8.93	-65.08
C[NH+](C)C1(CNC(=O)C2=CC=CC(OCC(=O)[O-])=C2)CCCCC1	REAL300004632555	0	50	0.0	-82.45	363.03	8.46	-73.99
C[NH+](C)C1(CNC(=O)C2=CC=CC(C(=O)[O-])=C2)CCCCC1	REAL300004632556	0	46	0.0	-85.22	331.95	8.18	-77.04
C[NH+](C)C1(CNC(=O)C2=CC=C(C(=O)[O-])S2)CCCCC1	REAL300004632557	0	43	0.0	-64.59	325.89	7.35	-57.24
C[NH+](C)C1(CNC(=O)C2=CC=CC(C(=O)[O-])=N2)CCCCC1	REAL300004632558	0	45	0.0	-53.32	330.06	6.45	-46.87
CC(SC1=CC=CC=C1C(=O)NCC1([NH+](C)C)CCCCC1)C(=O)[O-]	REAL300004632559	0	53	0.0	-84.09	384.16	9.91	-74.18
CCOC1=CC(C(=O)NCC2([NH+](C)C)CCCCC2)=CC=C1OCC(=O)[O-]	REAL300004632560	0	57	0.0	-79.77	414.02	9.14	-70.63
C[NH+](C)C1(CNC(=O)CCC2=CC=C(C(=O)[O-])C=C2)CCCCC1	REAL300004632561	0	52	0.0	-78.97	374.43	10.40	-68.57
C[NH+](C)C1(CNC(=O)C2=CC=NC(C(=O)[O-])=C2)CCCCC1	REAL300004632562	0	45	0.0	-87.69	328.04	6.43	-81.26
C[NH+](C)C1(CNC(=O)C=CC2=CC=C(C(=O)[O-])C=C2)CCCCC1	REAL300004632563	0	50	0.0	-79.16	362.88	10.12	-69.04
C[NH+](C)C1(CNC(=O)CNS(=O)(=O)C2=CC=C(C(=O)[O-])C=C2)CCCCC1	REAL300004632564	0	54	0.0	-78.65	407.08	5.30	-73.35
C[NH+](C)C1(CNC(=O)C2=CC(C(=O)[O-])=CC([N+](=O)[O-])=C2)CCCCC1	REAL300004632565	0	48	0.0	-76.11	360.11	8.85	-67.26
C[NH+](C)C1(CNC(=O)C2=CC(C(=O)[O-])=CC([N+](=O)[O-])=C2)CCCCC1	REAL300004632566	0	48	0.0	-76.11	360.11	8.85	-67.26
CC1=C(C(=O)[O-])C=NN1C1=CC=C(C(=O)NCC2([NH+](C)C)CCCCC2)C=C1	REAL300004632567	0	56	0.0	-82.37	406.92	9.78	-72.59
C[NH+](C)C1(CNC(=O)C2=CC(C(=O)[O-])=NN2C2=CC=CC=C2)CCCCC1	REAL300004632568	0	53	0.0	-71.90	386.86	9.93	-61.97
C[NH+](C)C1(CNC(=O)CCC2=CC=CC=C2C(=O)[O-])CCCCC1	REAL300004632569	0	52	0.0	-62.99	365.95	10.13	-52.86
CC1=CC(C(=O)NCC2([NH+](C)C)CCCCC2)=CC(C)=C1OCC(=O)[O-]	REAL300004632570	0	56	0.0	-77.59	406.70	9.99	-67.60
C[NH+](C)C1(CNC(=O)CC2=CC=CC(C(=O)[O-])=C2)CCCCC1	REAL300004632571	0	49	0.0	-80.59	353.03	9.59	-71.00
C[NH+](C)C1(CNC(=O)C2CCCC(C(=O)[O-])C2)CCCCC1	REAL300004632572	0	52	0.0	-83.74	347.43	8.98	-74.76
C[NH+](C)C1(CNC(=O)C2=CC=C(C(=O)[O-])N=C2)CCCCC1	REAL300004632573	0	45	0.0	-73.33	327.47	6.40	-66.93
C[NH+](C)C1(CNC(=O)C2=CC=C(C(=O)[O-])C=N2)CCCCC1	REAL300004632574	0	45	0.0	-62.31	325.73	7.27	-55.04
C[NH+](C)C1(CNC(=O)C2=CC=C(C(=O)[O-])C=C2F)CCCCC1	REAL300004632575	0	46	0.0	-75.35	336.11	8.26	-67.09
C[NH+](C)C1(CNC(=O)C2=CN=C(C(=O)[O-])C=N2)CCCCC1	REAL300004632576	0	44	0.0	-64.29	324.93	4.59	-59.70
C[NH+](C)C1(CNC(=O)[C@H]2CC[C@H](C(=O)[O-])CC2)CCCCC1	REAL300004632577	0	52	0.0	-72.81	356.75	8.40	-64.41
C[NH+](C)C1(CNC(=O)C2CCC(C(=O)[O-])CC2)CCCCC1	REAL300004632578	0	52	0.0	-74.15	357.71	8.43	-65.72
C[NH+](C)C1(CNC(=O)CC2=CC=C(C(=O)[O-])C=C2)CCCCC1	REAL300004632579	0	49	0.0	-87.51	353.02	9.60	-77.91
C[NH+](C)C1(CNC(=O)CN2C=C(C(=O)[O-])N=N2)CCCCC1	REAL300004632580	0	45	0.0	-88.90	333.41	4.85	-84.05
CC1=NC(C(=O)NCC2([NH+](C)C)CCCCC2)=CC=C1C(=O)[O-]	REAL300004632581	0	48	0.0	-62.33	345.26	6.94	-55.39
C[NH+](C)C1(CNC(=O)C2=CC(Br)=CC(C(=O)[O-])=C2)CCCCC1	REAL300004632582	0	46	0.0	-76.97	353.23	8.79	-68.18
C[NH+](C)C1(CNC(=O)C2=CC=C(C(=O)[O-])C=C2)CCCCC1	REAL300004632583	0	46	0.0	-74.01	328.35	8.93	-65.08
C[NH+](C)C1(CNC(=O)C2=CC=CC(CC(=O)[O-])=C2)CCCCC1	REAL300004632584	0	49	0.0	-76.80	350.54	9.69	-67.11
C[NH+](C)C1(CNC(=O)C2=CC=CC=C2C2=CC=CC=C2C(=O)[O-])CCCCC1	REAL300004632585	0	56	0.0	-66.39	397.63	11.56	-54.83
C[NH+](C)C1(CNC(=O)C2=C(CC(=O)[O-])OC=C2)CCCCC1	REAL300004632586	0	46	0.0	-74.40	334.05	7.10	-67.30
CC1=COC(CC(=O)[O-])=C1C(=O)NCC1([NH+](C)C)CCCCC1	REAL300004632587	0	49	0.0	-43.84	360.90	7.69	-36.15
C[NH+](C)C1(CNC(=O)C2=CC(C(=O)[O-])=CC=N2)CCCCC1	REAL300004632588	0	45	0.0	-71.10	329.19	6.47	-64.63
C[NH+](C)C1(CNC(=O)CC2CCC(C(=O)[O-])CC2)CCCCC1	REAL300004632589	0	55	0.0	-71.51	364.82	9.59	-61.92
C[NH+](C)C1(CNC(=O)C23CCC(C(=O)[O-])(CC2)C3)CCCCC1	REAL300004632590	0	53	0.0	-83.92	362.18	9.29	-74.63
C[NH+](C)C1(CNC(=O)C23CCC(C(=O)[O-])(CC2)CC3)CCCCC1	REAL300004632591	0	56	0.0	-76.71	370.79	9.85	-66.86
C[NH+](C)C1(CNC(=O)C2=CC=NC3=C(C(=O)[O-])C=NN32)CCCCC1	REAL300004632592	0	48	0.0	-69.85	353.81	7.50	-62.35
C[NH+](C)C1(CNC(=O)C2=C(CC(=O)[O-])C3=CC=CC=C3N2)CCCCC1	REAL300004632593	0	53	0.0	-83.00	384.10	8.89	-74.11
C[NH+](C)C1(CNC(=O)CC2CCCC3=CC=C(C(=O)[O-])C=C32)CCCCC1	REAL300004632594	0	59	0.0	-68.33	410.50	11.08	-57.25
CC1=C(C(=O)NCC2([NH+](C)C)CCCCC2)C=C(C(=O)[O-])O1	REAL300004632595	0	46	0.0	-62.93	335.08	7.33	-55.60
CC1=C(C(=O)[O-])OC(C(=O)NCC2([NH+](C)C)CCCCC2)=C1	REAL300004632596	0	46	0.0	-58.55	332.68	7.99	-50.56
C[NH+](C)C1(CNC(=O)CN2C=C(C(=O)[O-])C=N2)CCCCC1	REAL300004632597	0	46	0.0	-84.29	338.34	6.34	-77.95
C[NH+](C)C1(CNC(=O)C2=CC=C(C=CC(=O)[O-])O2)CCCCC1	REAL300004632598	0	47	0.0	-62.30	351.14	7.77	-54.53
C[NH+](C)C1(CNC(=O)C2(C(=O)[O-])CC3(CCC3)C2)CCCCC1	REAL300004632599	0	53	0.0	-52.30	362.81	8.92	-43.38
C[NH+](C)C1(CNC(=O)C2=CC=C(OCC(=O)[O-])C=C2)CCCCC1	REAL300004632600	0	50	0.0	-74.48	359.37	9.21	-65.27
C[NH+](C)C1(CNC(=O)C2CC(C(=O)[O-])=NN2C2=CC=CC=C2)CCCCC1	REAL300004632601	0	55	0.0	-87.71	396.65	9.49	-78.22
C[NH+](C)C1(CNC(=O)CCSCC(=O)[O-])CCCCC1	REAL300004632602	0	46	0.0	-71.36	338.19	8.11	-63.25
C[NH+](C)C1(CNC(=O)C2=CC=C(C(=O)[O-])C=N2)CCCCC1	REAL300004632603	0	45	0.0	-62.31	325.73	7.27	-55.04
CN1N=C(C(=O)[O-])C=C1C(=O)NCC1([NH+](C)C)CCCCC1	REAL300004632604	0	46	0.0	-84.31	324.03	6.60	-77.71
C[C@@H]1C[C@H](C(=O)NCC2([NH+](C)C)CCCCC2)O[C@H]1C(=O)[O-]	REAL300004632605	0	50	0.0	-78.47	354.28	7.72	-70.75
C[NH+](C)C1(CNC(=O)C2=CC=C(CC(=O)[O-])C=C2)CCCCC1	REAL300004632606	0	49	0.0	-69.47	350.55	9.69	-59.78
C[NH+](C)C1(CNC(=O)C2=CC=C(C=CC(=O)[O-])C=C2)CCCCC1	REAL300004632607	0	50	0.0	-76.16	360.44	10.21	-65.95
C[NH+](C)C1(CNC(=O)C=CC2=CC(C(=O)[O-])=CO2)CCCCC1	REAL300004632608	0	47	0.0	-75.03	347.43	8.37	-66.66
C[NH+](C)C1(CNC(=O)C2=CC=CC=C2CCC(=O)[O-])CCCCC1	REAL300004632609	0	52	0.0	-82.80	366.81	9.70	-73.10
C[NH+](C)C1(CNC(=O)COCC2=C(C(=O)[O-])N=CO2)CCCCC1	REAL300004632610	0	49	0.0	-80.21	361.13	4.66	-75.55
C[NH+](C)C1(CNC(=O)C=CC2=CC=C(C(=O)[O-])O2)CCCCC1	REAL300004632611	0	47	0.0	-67.66	352.52	8.01	-59.65
CC1=CC=C(C(=O)NCC2([NH+](C)C)CCCCC2)C=C1C(=O)[O-]	REAL300004632612	0	49	0.0	-84.59	347.88	8.69	-75.90
C[NH+](C)C1(CNC(=O)C2=CN=CC(C(=O)[O-])=C2)CCCCC1	REAL300004632613	0	45	0.0	-76.29	327.11	6.40	-69.89
CC1=NC=C(C(=O)[O-])C=C1C(=O)NCC1([NH+](C)C)CCCCC1	REAL300004632614	0	48	0.0	-57.35	339.83	7.83	-49.52
C[NH+](C)C1(CNC(=O)CN2C=CC(C(=O)[O-])=N2)CCCCC1	REAL300004632615	0	46	0.0	-97.38	337.67	6.36	-91.02
C[NH+](C)C1(CNC(=O)CCCN2C=CC(C(=O)[O-])=N2)CCCCC1	REAL300004632616	0	52	0.0	-96.30	378.05	8.46	-87.84
C[NH+](C)C1(CNC(=O)[C@H]2CC[C@@H](CCC(=O)[O-])O2)CCCCC1	REAL300004632617	0	53	0.0	-83.21	372.11	8.83	-74.38
C[NH+](C)C1(CNC(=O)CC[C@@H]2C[C@H](C(=O)[O-])CO2)CCCCC1	REAL300004632618	0	53	0.0	-74.83	370.50	7.81	-67.02
CC1=C(C(=O)NCC2([NH+](C)C)CCCCC2)OC(C(=O)[O-])=C1	REAL300004632619	0	46	0.0	-57.79	335.84	7.23	-50.56
C[NH+](C)C1(CNC(=O)[C@@H]2C3C=CC(CC3)[C@@H]2C(=O)[O-])CCCCC1	REAL300004632620	0	54	0.0	-58.15	355.65	9.98	-48.17
C[NH+](C)C1(CNC(=O)[C@H]2CCCC[C@H]2C(=O)[O-])CCCCC1	REAL300004632621	0	52	0.0	-69.86	341.71	9.75	-60.11
C[NH+](C)C1(CNC(=O)CN2CCCC(C(=O)[O-])C2)CCCCC1	REAL300004632622	1	54	0.0	-70.76	371.83	6.26	-64.50
C[NH+](C)C1(CNC(=O)C2(C(=O)[O-])CC2C2=CC=CC=C2)CCCCC1	REAL300004632623	0	53	0.0	-51.32	373.91	10.23	-41.09
C[NH+](C)C1(CNC(=O)C2=C(CC(=O)[O-])C3=CC=CC=C3N2)CCCCC1	REAL300004632624	0	53	0.0	-83.00	384.10	8.89	-74.11
C[NH+](C)C1(CNC(=O)CN2C=C(C(=O)[O-])C3=CC=CC=C32)CCCCC1	REAL300004632625	0	53	0.0	-98.21	386.37	11.04	-87.17
C[NH+](C)C1(CNC(=O)C2CC3(CC3C(=O)[O-])C2)CCCCC1	REAL300004632626	0	50	0.0	-62.41	353.98	8.53	-53.88
CC(C)[C@@]1(C(=O)[O-])C[C@@H]1C(=O)NCC1([NH+](C)C)CCCCC1	REAL300004632627	0	52	0.0	-82.00	356.82	10.04	-71.96
CC1=CC=C(C(=O)[O-])C=C1C(=O)NCC1([NH+](C)C)CCCCC1	REAL300004632628	0	49	0.0	-56.95	348.11	8.88	-48.07
C[NH+](C)C1(CNC(=O)C2=C(C(=O)[O-])SC=C2)CCCCC1	REAL300004632629	0	43	0.0	-82.48	319.38	8.12	-74.36
CC1=C(C(=O)[O-])C=NC=C1C(=O)NCC1([NH+](C)C)CCCCC1	REAL300004632630	0	48	0.0	-74.50	337.61	6.91	-67.59
CC1=CC(C(=O)[O-])=CC=C1C(=O)NCC1([NH+](C)C)CCCCC1	REAL300004632631	0	49	0.0	-74.55	347.63	8.86	-65.69
C[NH+](C)C1(CNC(=O)C2=CC=C(C(=O)[O-])C=C2Cl)CCCCC1	REAL300004632632	0	46	0.0	-73.66	344.07	8.69	-64.97
C[NH+](C)C1(CNC(=O)C2CC3(CC(C(=O)[O-])C3)C2)CCCCC1	REAL300004632633	0	53	0.0	-77.19	372.52	9.04	-68.15
COC1=CC(C(=O)[O-])=NC(C(=O)NCC2([NH+](C)C)CCCCC2)=C1	REAL300004632634	0	49	0.0	-52.62	359.45	5.74	-46.88
CN1C(C(=O)[O-])=CC=C1C(=O)NCC1([NH+](C)C)CCCCC1	REAL300004632635	0	47	0.0	-73.65	334.59	7.39	-66.26
C[NH+](C)C1(CNC(=O)C2=CC=C(CCC(=O)[O-])C=C2)CCCCC1	REAL300004632636	0	52	0.0	-73.65	371.95	10.49	-63.16
CC1=NNC(C(=O)NCC2([NH+](C)C)CCCCC2)=C1C(=O)[O-]	REAL300004632637	0	46	0.0	-76.20	323.88	6.83	-69.37
C[NH+](C)C1(CNC(=O)C2CC3(C2)C(C(=O)[O-])C3(F)F)CCCCC1	REAL300004632638	0	50	0.0	-75.39	362.43	9.42	-65.97
C[NH+](C)C1(CNC(=O)C2=CSC(C(=O)[O-])=N2)CCCCC1	REAL300004632639	0	42	0.0	-52.98	321.26	5.33	-47.65
CC1=C(C(=O)NCC2([NH+](C)C)CCCCC2)C=C(C(=O)[O-])S1	REAL300004632640	0	46	0.0	-58.82	341.20	8.02	-50.80
C[NH+](C)C1(CNC(=O)C2=CC3=C(SC(C(=O)[O-])=C3)S2)CCCCC1	REAL300004632641	0	46	0.0	-75.57	361.40	8.76	-66.81
COC1=CC(C(=O)[O-])=C(Cl)C(C(=O)NCC2([NH+](C)C)CCCCC2)=C1	REAL300004632642	0	50	0.0	-77.34	369.66	7.87	-69.47
CC1=C(C(=O)[O-])C=CC(F)=C1C(=O)NCC1([NH+](C)C)CCCCC1	REAL300004632643	0	49	0.0	-66.47	359.65	8.58	-57.89
C[NH+](C)C1(CNC(=O)C2=CC3=C(C(=O)[O-])C=CC=C3S2)CCCCC1	REAL300004632644	0	49	0.0	-82.71	366.76	9.46	-73.25
C[NH+](C)C1(CNC(=O)CCC2=CC=CN=C2C(=O)[O-])CCCCC1	REAL300004632645	0	51	0.0	-78.28	362.09	8.44	-69.84
C[NH+](C)C1(CNC(=O)C23CC(C(=O)[O-])(C2)CO3)CCCCC1	REAL300004632646	0	48	0.0	-66.11	341.45	5.77	-60.34
C[NH+](C)C1(CNC(=O)/C=C/C2=CC=C(C(=O)[O-])C=C2)CCCCC1	REAL300004632647	0	50	0.0	-78.75	366.47	9.37	-69.38
C[NH+](C)C1(CNC(=O)C2(C(=O)[O-])CC3(CCC3)C2)CCCCC1	REAL300004632648	0	53	0.0	-52.30	362.81	8.92	-43.38
CN1N=CC(C(=O)[O-])=C1C(=O)NCC1([NH+](C)C)CCCCC1	REAL300004632649	0	46	0.0	-82.21	318.28	7.42	-74.79
C[NH+](C)C1(CNC(=O)C2=CC3=C(N2)C(C(=O)[O-])=CS3)CCCCC1	REAL300004632650	0	47	0.0	-60.60	356.76	7.20	-53.40
C[NH+](C)C1(CNC(=O)C2=CC3=C(C=C(C(=O)[O-])S3)N2)CCCCC1	REAL300004632651	0	47	0.0	-75.93	356.95	7.33	-68.60
C[NH+](C)C1(CNC(=O)C2=CC3=C(N2)C(C(=O)[O-])=CO3)CCCCC1	REAL300004632652	0	47	0.0	-62.96	348.12	6.34	-56.62
CC1=C(C(=O)[O-])C=CC=C1C(=O)NCC1([NH+](C)C)CCCCC1	REAL300004632653	0	49	0.0	-82.86	341.79	8.75	-74.11
C[NH+](C)C1(CNC(=O)C=CC2=CC=C(C(=O)[O-])N=C2)CCCCC1	REAL300004632654	0	49	0.0	-79.95	358.66	8.34	-71.61
C[NH+](C)C1(CNC(=O)C2=CC(C(=O)[O-])=CS2)CCCCC1	REAL300004632655	0	43	0.0	-78.83	321.57	7.94	-70.89
C[NH+](C)C1(CNC(=O)[C@@H]2[C@H]3CC[C@H](O3)[C@@H]2C(=O)[O-])CCCCC1	REAL300004632656	0	51	0.0	-70.83	348.19	7.16	-63.67
C[NH+](C)C1(CNC(=O)C2=CC=CC3=C(C(=O)[O-])C=CC=C23)CCCCC1	REAL300004632657	0	52	0.0	-82.64	367.68	10.29	-72.35
CC(C)[C@]1(C(=O)NCC2([NH+](C)C)CCCCC2)C[C@H]1C(=O)[O-]	REAL300004632658	0	52	0.0	-65.13	352.20	9.11	-56.02
CC1=CC(C(=O)[O-])=CC=C1CC(=O)NCC1([NH+](C)C)CCCCC1	REAL300004632659	0	52	0.0	-89.70	372.97	9.31	-80.39
C[NH+](C)C1(CNC(=O)CC2=CC(C(=O)[O-])=CS2)CCCCC1	REAL300004632660	0	46	0.0	-81.92	347.81	8.01	-73.91
C[NH+](C)C1(CNC(=O)CC2=CC=C(C(=O)[O-])C(F)=C2)CCCCC1	REAL300004632661	0	49	0.0	-91.06	357.57	9.63	-81.43
C[NH+](C)C1(CNC(=O)C2=C3CCCCC3=C(C(=O)[O-])S2)CCCCC1	REAL300004632662	0	53	0.0	-64.58	380.59	9.72	-54.86
C[NH+](C)C1(CNC(=O)C23CCC(C(=O)[O-])(CC2)CC3)CCCCC1	REAL300004632663	0	56	0.0	-76.71	370.79	9.85	-66.86
COC1=CC=C(C(CNC(=O)C2=CC=C(C(=O)[O-])C=C2)[NH+]2CCCC2)C=C1	REAL300004632664	0	51	0.0	-76.71	400.73	9.57	-67.14
COC1=CC=C(C(CNC(=O)C2=CC=CC(OCC(=O)[O-])=C2)[NH+]2CCCC2)C=C1	REAL300004632665	0	55	0.0	-81.30	431.82	9.84	-71.46
COC1=CC=C(C(CNC(=O)C2=CC=CC(C(=O)[O-])=C2)[NH+]2CCCC2)C=C1	REAL300004632666	0	51	0.0	-84.99	401.26	9.58	-75.41
COC1=CC=C(C(CNC(=O)C2=CC=C(C(=O)[O-])S2)[NH+]2CCCC2)C=C1	REAL300004632667	0	48	0.0	-70.24	395.03	8.73	-61.51
COC1=CC=C(C(CNC(=O)C2=CC=CC(C(=O)[O-])=N2)[NH+]2CCCC2)C=C1	REAL300004632668	0	50	0.0	-66.54	398.86	7.84	-58.70
COC1=CC=C(C(CNC(=O)CCC2=CC=C(C(=O)[O-])C=C2)[NH+]2CCCC2)C=C1	REAL300004632669	0	57	0.0	-80.97	446.81	11.06	-69.91
COC1=CC=C(C(CNC(=O)C2=CC=NC(C(=O)[O-])=C2)[NH+]2CCCC2)C=C1	REAL300004632670	0	50	0.0	-86.69	396.72	7.81	-78.88
COC1=CC=C(C(CNC(=O)C=CC2=CC=C(C(=O)[O-])C=C2)[NH+]2CCCC2)C=C1	REAL300004632671	0	55	0.0	-80.58	435.26	10.75	-69.83
COC1=CC=C(C(CNC(=O)C2=CC=C(C(=O)[O-])O2)[NH+]2CCCC2)C=C1	REAL300004632672	0	48	0.0	-66.67	387.17	7.96	-58.71
COC1=CC=C(C(CNC(=O)CCC2=CC=CC=C2C(=O)[O-])[NH+]2CCCC2)C=C1	REAL300004632673	0	57	0.0	-72.41	438.24	10.80	-61.61
COC1=CC=C(C(CNC(=O)CC2=CC=CC(C(=O)[O-])=C2)[NH+]2CCCC2)C=C1	REAL300004632674	0	54	0.0	-84.52	425.33	10.18	-74.34
COC1=CC=C(C(CNC(=O)C2(C(=O)[O-])CC2)[NH+]2CCCC2)C=C1	REAL300004632675	0	48	0.0	-58.26	376.72	7.90	-50.36
COC1=CC=C(C(CNC(=O)C2(C(=O)[O-])CC2)[NH+]2CCCC2)C=C1	REAL300004632676	0	48	0.0	-58.26	376.72	7.90	-50.36
COC1=CC=C(C(CNC(=O)C2CCCC(C(=O)[O-])C2)[NH+]2CCCC2)C=C1	REAL300004632677	0	57	0.0	-81.36	427.15	9.83	-71.53
COC1=CC=C(C(CNC(=O)C2=CC=C(C(=O)[O-])N=C2)[NH+]2CCCC2)C=C1	REAL300004632678	0	50	0.0	-77.40	396.62	7.79	-69.61
COC1=CC=C(C(CNC(=O)C2=CC=C(C(=O)[O-])C=N2)[NH+]2CCCC2)C=C1	REAL300004632679	0	50	0.0	-67.53	398.04	7.84	-59.69
COC1=CC=C(C(CNC(=O)CC(C)(C)CC(=O)[O-])[NH+]2CCCC2)C=C1	REAL300004632680	0	56	0.0	-73.75	409.82	8.94	-64.81
COC1=CC=C(C(CNC(=O)C2=CC=C(C(=O)[O-])C=C2F)[NH+]2CCCC2)C=C1	REAL300004632681	0	51	0.0	-76.38	405.16	9.64	-66.74
COC1=CC=C(C(CNC(=O)C2=CN=C(C(=O)[O-])C=N2)[NH+]2CCCC2)C=C1	REAL300004632682	0	49	0.0	-70.22	393.62	5.98	-64.24
COC1=CC=C(C(CNC(=O)[C@H]2CC[C@H](C(=O)[O-])CC2)[NH+]2CCCC2)C=C1	REAL300004632683	0	57	0.0	-75.01	422.68	10.34	-64.67
COC1=CC=C(C(CNC(=O)C2CCC(C(=O)[O-])CC2)[NH+]2CCCC2)C=C1	REAL300004632684	0	57	0.0	-73.02	420.33	9.66	-63.36
COC1=CC=C(C(CNC(=O)CC2=CC=C(C(=O)[O-])C=C2)[NH+]2CCCC2)C=C1	REAL300004632685	0	54	0.0	-85.26	425.41	10.25	-75.01
COC1=CC=C(C(CNC(=O)CN2C=C(C(=O)[O-])N=N2)[NH+]2CCCC2)C=C1	REAL300004632686	0	50	0.0	-86.15	402.55	6.22	-79.93
COC1=CC=C(C(CNC(=O)C2=CC=C(C(=O)[O-])C(C)=N2)[NH+]2CCCC2)C=C1	REAL300004632687	0	53	0.0	-68.06	414.92	8.36	-59.70
COC1=CC=C(C(CNC(=O)C2=CC=C(C(=O)[O-])C=C2)[NH+]2CCCC2)C=C1	REAL300004632688	0	51	0.0	-76.71	400.73	9.57	-67.14
COC1=CC=C(C(CNC(=O)[C@H]2CC[C@@H](C(=O)[O-])C2)[NH+]2CCCC2)C=C1	REAL300004632689	0	54	0.0	-79.11	408.49	9.17	-69.94
COC1=CC=C(C(CNC(=O)C2=CC=CC(CC(=O)[O-])=C2)[NH+]2CCCC2)C=C1	REAL300004632690	0	54	0.0	-79.28	423.44	10.34	-68.94
COC1=CC=C(C(CNC(=O)C2=C(CC(=O)[O-])OC=C2)[NH+]2CCCC2)C=C1	REAL300004632691	0	51	0.0	-74.87	403.16	8.48	-66.39
COC1=CC=C(C(CNC(=O)C2=C(CC(=O)[O-])OC=C2C)[NH+]2CCCC2)C=C1	REAL300004632692	0	54	0.0	-70.66	430.03	9.10	-61.56
COC1=CC=C(C(CNC(=O)C2=CC(C(=O)[O-])=CC=N2)[NH+]2CCCC2)C=C1	REAL300004632693	0	50	0.0	-72.32	398.33	7.85	-64.47
COC1=CC=C(C(CNC(=O)C23CC(C(=O)[O-])(C2)C3)[NH+]2CCCC2)C=C1	REAL300004632694	0	52	0.0	-74.15	404.63	9.15	-65.00
COC1=CC=C(C(CNC(=O)C2(C(=O)[O-])CCC2)[NH+]2CCCC2)C=C1	REAL300004632695	0	51	0.0	-53.56	388.04	8.56	-45.00
COC1=CC=C(C(CNC(=O)C(C)(C)C(=O)[O-])[NH+]2CCCC2)C=C1	REAL300004632696	0	50	0.0	-74.40	380.41	8.77	-65.63
COC1=CC=C(C(CNC(=O)CC2CCC(C(=O)[O-])CC2)[NH+]2CCCC2)C=C1	REAL300004632697	0	60	0.0	-79.88	445.54	10.50	-69.38
COC1=CC=C(C(CNC(=O)C23CCC(C(=O)[O-])(CC2)C3)[NH+]2CCCC2)C=C1	REAL300004632698	0	58	0.0	-86.75	419.90	9.36	-77.39
COC1=CC=C(C(CNC(=O)CC(C)(C)CC(=O)[O-])[NH+]2CCCC2)C=C1	REAL300004632699	0	56	0.0	-73.75	409.82	8.94	-64.81
COC1=CC=C(C(CNC(=O)CCCC(=O)[O-])[NH+]2CCCC2)C=C1	REAL300004632700	0	50	0.0	-75.81	386.40	8.09	-67.72
COC1=CC=C(C(CNC(=O)CC(C)CC(=O)[O-])[NH+]2CCCC2)C=C1	REAL300004632701	0	53	0.0	-75.20	399.00	8.54	-66.66
COC1=CC=C(C(CNC(=O)C2=NOC(C(=O)[O-])=C2)[NH+]2CCCC2)C=C1	REAL300004632702	0	47	0.0	-65.30	381.61	7.13	-58.17
COC1=CC=C(C(CNC(=O)C2(C(=O)[O-])CCCC2)[NH+]2CCCC2)C=C1	REAL300004632703	0	54	0.0	-55.43	405.40	9.25	-46.18
COC1=CC=C(C(CNC(=O)C2=C(C)OC(C(=O)[O-])=C2)[NH+]2CCCC2)C=C1	REAL300004632704	0	51	0.0	-70.62	403.77	8.71	-61.91
COC1=CC=C(C(CNC(=O)C2=CC(C)=C(C(=O)[O-])O2)[NH+]2CCCC2)C=C1	REAL300004632705	0	51	0.0	-66.97	404.98	8.55	-58.42
COC1=CC=C(C(CNC(=O)CN2C=C(C(=O)[O-])C=N2)[NH+]2CCCC2)C=C1	REAL300004632706	0	51	0.0	-83.07	407.41	7.65	-75.42
COC1=CC=C(C(CNC(=O)C2=CC=C(C=CC(=O)[O-])O2)[NH+]2CCCC2)C=C1	REAL300004632707	0	52	0.0	-71.30	420.29	9.15	-62.15
COC1=CC=C(C(CNC(=O)C2(C(=O)[O-])CC3(CCC3)C2)[NH+]2CCCC2)C=C1	REAL300004632708	0	58	0.0	-42.72	417.71	9.53	-33.19
COC1=CC=C(C(CNC(=O)C2=CC=C(OCC(=O)[O-])C=C2)[NH+]2CCCC2)C=C1	REAL300004632709	0	55	0.0	-77.16	431.66	9.78	-67.38
COC1=CC=C(C(CNC(=O)CCSCC(=O)[O-])[NH+]2CCCC2)C=C1	REAL300004632710	0	51	0.0	-73.37	409.43	8.68	-64.69
COC1=CC=C(C(CNC(=O)C2=CC=C(C(=O)[O-])C=N2)[NH+]2CCCC2)C=C1	REAL300004632711	0	50	0.0	-67.53	398.04	7.84	-59.69
COC1=CC=C(C(CNC(=O)COCC(=O)[O-])[NH+]2CCCC2)C=C1	REAL300004632712	0	48	0.0	-77.81	379.59	7.36	-70.45
COC1=CC=C(C(CNC(=O)C2=CC(C(=O)[O-])=NN2C)[NH+]2CCCC2)C=C1	REAL300004632713	0	51	0.0	-84.62	400.36	7.41	-77.21
COC1=CC=C(C(CNC(=O)[C@H]2C[C@@H](C)[C@H](C(=O)[O-])O2)[NH+]2CCCC2)C=C1	REAL300004632714	0	55	0.0	-78.74	412.87	8.66	-70.08
COC1=CC=C(C(CNC(=O)C(C)(C)CCC(=O)[O-])[NH+]2CCCC2)C=C1	REAL300004632715	0	56	0.0	-78.10	418.63	9.06	-69.04
COC1=CC=C(C(CNC(=O)C2=CC=C(CC(=O)[O-])C=C2)[NH+]2CCCC2)C=C1	REAL300004632716	0	54	0.0	-74.88	422.84	10.28	-64.60
COC1=CC=C(C(CNC(=O)C2=CC=C(C=CC(=O)[O-])C=C2)[NH+]2CCCC2)C=C1	REAL300004632717	0	55	0.0	-79.15	432.74	10.80	-68.35
COC1=CC=C(C(CNC(=O)C=CC2=CC(C(=O)[O-])=CO2)[NH+]2CCCC2)C=C1	REAL300004632718	0	52	0.0	-76.35	419.81	9.02	-67.33
COC1=CC=C(C(CNC(=O)C2=CC=CC=C2CCC(=O)[O-])[NH+]2CCCC2)C=C1	REAL300004632719	0	57	0.0	-77.26	436.08	11.11	-66.15
COC1=CC=C(C(CNC(=O)C=CC2=CC=C(C(=O)[O-])O2)[NH+]2CCCC2)C=C1	REAL300004632720	0	52	0.0	-74.07	420.20	9.29	-64.78
COC1=CC=C(C(CNC(=O)[C@H]2CC[C@@H](C(=O)[O-])C2)[NH+]2CCCC2)C=C1	REAL300004632721	0	54	0.0	-79.11	408.49	9.17	-69.94
COC1=CC=C(C(CNC(=O)C2=CC=C(C)C(C(=O)[O-])=C2)[NH+]2CCCC2)C=C1	REAL300004632722	0	54	0.0	-82.89	416.67	10.11	-72.78
COC1=CC=C(C(CNC(=O)C2=CN=CC(C(=O)[O-])=C2)[NH+]2CCCC2)C=C1	REAL300004632723	0	50	0.0	-76.66	395.91	7.78	-68.88
COC1=CC=C(C(CNC(=O)C2=CC(C(=O)[O-])=CN=C2C)[NH+]2CCCC2)C=C1	REAL300004632724	0	53	0.0	-65.89	412.06	8.43	-57.46
COC1=CC=C(C(CNC(=O)CN2C=CC(C(=O)[O-])=N2)[NH+]2CCCC2)C=C1	REAL300004632725	0	51	0.0	-90.61	406.74	7.67	-82.94
COC1=CC=C(C(CNC(=O)[C@H]2CC[C@H]2C(=O)[O-])[NH+]2CCCC2)C=C1	REAL300004632726	0	51	0.0	-62.46	384.38	8.55	-53.91
COC1=CC=C(C(CNC(=O)[C@H]2CC[C@@H](CCC(=O)[O-])O2)[NH+]2CCCC2)C=C1	REAL300004632727	0	58	0.0	-84.83	441.30	10.15	-74.68
COC1=CC=C(C(CNC(=O)CC[C@@H]2C[C@H](C(=O)[O-])CO2)[NH+]2CCCC2)C=C1	REAL300004632728	0	58	0.0	-74.86	444.06	8.39	-66.47
COC1=CC=C(C(CNC(=O)[C@H]2CC[C@H]2C(=O)[O-])[NH+]2CCCC2)C=C1	REAL300004632729	0	51	0.0	-62.46	384.38	8.55	-53.91
COC1=CC=C(C(CNC(=O)[C@H]2C[C@H]2C(=O)[O-])[NH+]2CCCC2)C=C1	REAL300004632730	0	48	0.0	-52.24	365.35	7.54	-44.70
COC1=CC=C(C(CNC(=O)C2=C(C)C=C(C(=O)[O-])O2)[NH+]2CCCC2)C=C1	REAL300004632731	0	51	0.0	-67.20	404.97	8.64	-58.56
COC1=CC=C(C(CNC(=O)[C@@H]2C3C=CC(CC3)[C@@H]2C(=O)[O-])[NH+]2CCCC2)C=C1	REAL300004632732	0	59	0.0	-45.90	410.31	11.19	-34.71
CCC(C(=O)[O-])C(=O)NCC(C1=CC=C(OC)C=C1)[NH+]1CCCC1	REAL300004632733	0	50	0.0	-56.77	380.26	8.04	-48.73
COC1=CC=C(C(CNC(=O)C(C(=O)[O-])C(C)C)[NH+]2CCCC2)C=C1	REAL300004632734	0	53	0.0	-56.84	396.10	8.60	-48.24
COC1=CC=C(C(CNC(=O)[C@H]2CCCC[C@H]2C(=O)[O-])[NH+]2CCCC2)C=C1	REAL300004632735	0	57	0.0	-69.81	410.67	10.88	-58.93
COC1=CC=C(C(CNC(=O)CN2CCCC(C(=O)[O-])C2)[NH+]2CCCC2)C=C1	REAL300004632736	1	59	0.0	-73.95	439.92	7.62	-66.33
COC1=CC=C(C(CNC(=O)[C@@H]2C[C@H]2C(=O)[O-])[NH+]2CCCC2)C=C1	REAL300004632737	0	48	0.0	-71.70	377.01	8.10	-63.60
COC1=CC=C(C(CNC(=O)C2CC3(CC3C(=O)[O-])C2)[NH+]2CCCC2)C=C1	REAL300004632738	0	55	0.0	-73.95	421.81	9.90	-64.05
COC1=CC=C(C(CNC(=O)[C@H]2C[C@@H](C(=O)[O-])C2)[NH+]2CCCC2)C=C1	REAL300004632739	0	51	0.0	-76.58	392.83	8.56	-68.02
COC1=CC=C(C(CNC(=O)[C@H]2C[C@]2(C(=O)[O-])C(C)C)[NH+]2CCCC2)C=C1	REAL300004632740	0	57	0.0	-76.04	429.74	10.51	-65.53
COC1=CC=C(C(CNC(=O)C2=CC(C(=O)[O-])=CC=C2C)[NH+]2CCCC2)C=C1	REAL300004632741	0	54	0.0	-67.29	416.63	10.24	-57.05
COC1=CC=C(C(CNC(=O)C2CC(C)(C(=O)[O-])C2)[NH+]2CCCC2)C=C1	REAL300004632742	0	54	0.0	-69.31	408.76	8.89	-60.42
COC1=CC=C(C(CNC(=O)C2=C(C(=O)[O-])SC=C2)[NH+]2CCCC2)C=C1	REAL300004632743	0	48	0.0	-75.07	390.75	9.39	-65.68
COC1=CC=C(C(CNC(=O)C2=CC(C(=O)[O-])=NN2)[NH+]2CCCC2)C=C1	REAL300004632744	0	48	0.0	-80.72	384.50	5.99	-74.73
COC1=CC=C(C(CNC(=O)C2=CN=CC(C(=O)[O-])=C2C)[NH+]2CCCC2)C=C1	REAL300004632745	0	53	0.0	-75.57	406.15	8.35	-67.22
CCCC(C(=O)[O-])C(=O)NCC(C1=CC=C(OC)C=C1)[NH+]1CCCC1	REAL300004632746	0	53	0.0	-58.19	407.40	8.67	-49.52
COC1=CC=C(C(CNC(=O)C2=CC=C(C(=O)[O-])C=C2C)[NH+]2CCCC2)C=C1	REAL300004632747	0	54	0.0	-77.94	417.20	10.26	-67.68
COC1=CC=C(C(CNC(=O)C2CC3(CC(C(=O)[O-])C3)C2)[NH+]2CCCC2)C=C1	REAL300004632748	0	58	0.0	-78.35	431.37	9.99	-68.36
COC1=CC=C(C(CNC(=O)C2=CC(OC)=CC(C(=O)[O-])=N2)[NH+]2CCCC2)C=C1	REAL300004632749	0	54	0.0	-64.48	428.49	7.15	-57.33
COC1=CC=C(C(CNC(=O)C2=CC=C(C(=O)[O-])N2C)[NH+]2CCCC2)C=C1	REAL300004632750	0	52	0.0	-64.61	394.66	9.85	-54.76
COC1=CC=C(C(CNC(=O)C2(C(=O)[O-])CC=CC2)[NH+]2CCCC2)C=C1	REAL300004632751	0	52	0.0	-54.99	397.71	9.12	-45.87
COC1=CC=C(C(CNC(=O)C2=CC=C(CCC(=O)[O-])C=C2)[NH+]2CCCC2)C=C1	REAL300004632752	0	57	0.0	-76.54	444.24	11.09	-65.45
COC1=CC=C(C(CNC(=O)C2=C(C(=O)[O-])C(C)=NN2)[NH+]2CCCC2)C=C1	REAL300004632753	0	51	0.0	-74.46	396.27	7.39	-67.07
COC1=CC=C(C(CNC(=O)CC2(CC(=O)[O-])CC2)[NH+]2CCCC2)C=C1	REAL300004632754	0	54	0.0	-68.20	411.65	9.31	-58.89
COC1=CC=C(C(CNC(=O)C2=CSC(C(=O)[O-])=N2)[NH+]2CCCC2)C=C1	REAL300004632755	0	47	0.0	-63.45	390.41	6.72	-56.73
COC1=CC=C(C(CNC(=O)C(OC)C(=O)[O-])[NH+]2CCCC2)C=C1	REAL300004632756	0	48	0.0	-62.30	376.70	7.21	-55.09
COC1=CC=C(C(CNC(=O)[C@@]2(C)C[C@H]2C(=O)[O-])[NH+]2CCCC2)C=C1	REAL300004632757	0	51	0.0	-74.12	395.48	8.56	-65.56
COC1=CC=C(C(CNC(=O)C2=C(C)SC(C(=O)[O-])=C2)[NH+]2CCCC2)C=C1	REAL300004632758	0	51	0.0	-67.88	409.89	9.42	-58.46
COC1=CC=C(C(CNC(=O)CCC2=CC=CN=C2C(=O)[O-])[NH+]2CCCC2)C=C1	REAL300004632759	0	56	0.0	-72.23	434.47	9.03	-63.20
COC1=CC=C(C(CNC(=O)C23CC(C(=O)[O-])(C2)CO3)[NH+]2CCCC2)C=C1	REAL300004632760	0	53	0.0	-70.16	411.34	7.15	-63.01
COC1=CC=C(C(CNC(=O)C(C)C(=O)[O-])[NH+]2CCCC2)C=C1	REAL300004632761	0	47	0.0	-73.52	363.31	8.15	-65.37
COC1=CC=C(C(CNC(=O)/C=C/C2=CC=C(C(=O)[O-])C=C2)[NH+]2CCCC2)C=C1	REAL300004632762	0	55	0.0	-80.63	435.15	10.76	-69.87
COC1=CC=C(C(CNC(=O)C2(C(=O)[O-])CC2C)[NH+]2CCCC2)C=C1	REAL300004632763	0	51	0.0	-53.26	389.86	8.65	-44.61
COC1=CC=C(C(CNC(=O)C2(C(=O)[O-])CC3(CCC3)C2)[NH+]2CCCC2)C=C1	REAL300004632764	0	58	0.0	-42.72	417.71	9.53	-33.19
COC1=CC=C(C(CNC(=O)C2=C(C(=O)[O-])C=NN2C)[NH+]2CCCC2)C=C1	REAL300004632765	0	51	0.0	-58.97	401.56	6.99	-51.98
COC1=CC=C(C(CNC(=O)C2=CC3=C(N2)C(C(=O)[O-])=CO3)[NH+]2CCCC2)C=C1	REAL300004632766	0	52	0.0	-71.34	417.26	7.72	-63.62
COC1=CC=C(C(CNC(=O)C2=CC=CC(C(=O)[O-])=C2C)[NH+]2CCCC2)C=C1	REAL300004632767	0	54	0.0	-82.45	411.53	10.15	-72.30
COC1=CC=C(C(CNC(=O)C=CC2=CC=C(C(=O)[O-])N=C2)[NH+]2CCCC2)C=C1	REAL300004632768	0	54	0.0	-82.31	431.03	8.98	-73.33
C=C1CCC1(C(=O)[O-])C(=O)NCC(C1=CC=C(OC)C=C1)[NH+]1CCCC1	REAL300004632769	0	52	0.0	-55.31	402.13	8.95	-46.36
COC1=CC=C(C(CNC(=O)C2=CC(C(=O)[O-])=CS2)[NH+]2CCCC2)C=C1	REAL300004632770	0	48	0.0	-78.92	393.96	8.58	-70.34
COC1=CC=C(C(CNC(=O)[C@@H]2[C@H]3CC[C@H](O3)[C@@H]2C(=O)[O-])[NH+]2CCCC2)C=C1	REAL300004632771	0	56	0.0	-63.26	417.33	8.31	-54.95
COC1=CC=C(C(CNC(=O)[C@@]2(C(C)C)C[C@H]2C(=O)[O-])[NH+]2CCCC2)C=C1	REAL300004632772	0	57	0.0	-73.16	415.11	11.67	-61.49
COC1=CC=C(C(CNC(=O)CC2=CC=C(C(=O)[O-])C=C2C)[NH+]2CCCC2)C=C1	REAL300004632773	0	57	0.0	-87.03	442.04	10.65	-76.38
COC1=CC=C(C(CNC(=O)CC2=CC(C(=O)[O-])=CS2)[NH+]2CCCC2)C=C1	REAL300004632774	0	51	0.0	-82.98	416.96	9.39	-73.59
COC1=CC=C(C(CNC(=O)[C@H]2[C@@H](C(=O)[O-])C2(C)C)[NH+]2CCCC2)C=C1	REAL300004632775	0	54	0.0	-58.86	404.07	9.76	-49.10
O=C([O-])C1=CC=C(C(=O)NCC2([NH+]3CCCCC3)CCCCC2)C=C1	REAL300004632776	0	53	0.0	-71.20	370.38	10.77	-60.43
O=C([O-])COC1=CC=CC(C(=O)NCC2([NH+]3CCCCC3)CCCCC2)=C1	REAL300004632777	0	57	0.0	-79.02	404.86	10.28	-68.74
O=C([O-])C1=CC=CC(C(=O)NCC2([NH+]3CCCCC3)CCCCC2)=C1	REAL300004632778	0	53	0.0	-81.63	373.78	10.01	-71.62
O=C([O-])C1=CC=C(C(=O)NCC2([NH+]3CCCCC3)CCCCC2)S1	REAL300004632779	0	50	0.0	-61.15	368.07	9.17	-51.98
O=C([O-])C1=CC=CC(C(=O)NCC2([NH+]3CCCCC3)CCCCC2)=N1	REAL300004632780	0	52	0.0	-51.73	371.89	8.28	-43.45
O=C([O-])C1=CC=C(CCC(=O)NCC2([NH+]3CCCCC3)CCCCC2)C=C1	REAL300004632781	0	59	0.0	-76.13	416.46	12.24	-63.89
O=C([O-])C1=CC(C(=O)NCC2([NH+]3CCCCC3)CCCCC2)=CC=N1	REAL300004632782	0	52	0.0	-84.19	369.86	8.25	-75.94
O=C([O-])C1=CC=C(C=CC(=O)NCC2([NH+]3CCCCC3)CCCCC2)C=C1	REAL300004632783	0	57	0.0	-76.31	404.91	11.95	-64.36
O=C([O-])C1=CC(C(=O)NCC2([NH+]3CCCCC3)CCCCC2)=CC([N+](=O)[O-])=C1	REAL300004632784	0	55	0.0	-72.73	401.94	10.67	-62.06
O=C([O-])C1=CC(C(=O)NCC2([NH+]3CCCCC3)CCCCC2)=CC([N+](=O)[O-])=C1	REAL300004632785	0	55	0.0	-72.73	401.94	10.67	-62.06
O=C([O-])C1=CC=C(C(=O)NCC2([NH+]3CCCCC3)CCCCC2)O1	REAL300004632786	0	50	0.0	-54.69	360.21	8.40	-46.29
O=C([O-])C1=CC=CC=C1CCC(=O)NCC1([NH+]2CCCCC2)CCCCC1	REAL300004632787	0	59	0.0	-63.40	408.15	11.94	-51.46
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O=C([O-])[C@H]1[C@@H]2CC[C@@H](O2)[C@H]1C(=O)NCC1([NH+]2CCCCC2)CCCCC1	REAL300004632897	0	58	0.0	-72.11	389.33	9.76	-62.35
O=C([O-])C1=CC=CC2=C(C(=O)NCC3([NH+]4CCCCC4)CCCCC3)C=CC=C12	REAL300004632898	0	59	0.0	-79.75	409.68	12.05	-67.70
CC(C)[C@]1(C(=O)NCC2([NH+]3CCCCC3)CCCCC2)C[C@H]1C(=O)[O-]	REAL300004632899	0	59	0.0	-38.37	399.59	10.30	-28.07
CC1=CC(C(=O)[O-])=CC=C1CC(=O)NCC1([NH+]2CCCCC2)CCCCC1	REAL300004632900	0	59	0.0	-86.27	411.77	11.89	-74.38
O=C([O-])C1=CSC(CC(=O)NCC2([NH+]3CCCCC3)CCCCC2)=C1	REAL300004632901	0	53	0.0	-79.03	386.60	10.57	-68.46
O=C([O-])C1=CC=C(CC(=O)NCC2([NH+]3CCCCC3)CCCCC2)C=C1F	REAL300004632902	0	56	0.0	-87.76	399.60	11.45	-76.31
CC1(C)[C@H](C(=O)[O-])[C@@H]1C(=O)NCC1([NH+]2CCCCC2)CCCCC1	REAL300004632903	0	56	0.0	-68.63	377.02	10.29	-58.34
O=C([O-])C12CCC(C(=O)NCC3([NH+]4CCCCC4)CCCCC3)(CC1)CC2	REAL300004632904	0	63	0.0	-73.31	412.31	11.59	-61.72
COC1=CC=C(C(CNC(=O)C2=CC=C(C(=O)[O-])C=C2)[NH+](C)C)C=C1	REAL300004632905	0	47	0.0	-79.72	373.78	8.37	-71.35
COC1=CC=C(C(CNC(=O)C2=CC=CC(OCC(=O)[O-])=C2)[NH+](C)C)C=C1	REAL300004632906	0	51	0.0	-87.42	401.64	9.52	-77.90
COC1=CC=C(C(CNC(=O)C2=CC=CC(C(=O)[O-])=C2)[NH+](C)C)C=C1	REAL300004632907	0	47	0.0	-90.15	370.57	9.25	-80.90
COC1=CC=C(C(CNC(=O)C2=CC=C(C(=O)[O-])S2)[NH+](C)C)C=C1	REAL300004632908	0	44	0.0	-73.54	367.97	7.54	-66.00
COC1=CC=C(C(CNC(=O)C2=CC=CC(C(=O)[O-])=N2)[NH+](C)C)C=C1	REAL300004632909	0	46	0.0	-69.93	372.23	6.67	-63.26
COC1=CC=C(C(CNC(=O)CCC2=CC=C(C(=O)[O-])C=C2)[NH+](C)C)C=C1	REAL300004632910	0	53	0.0	-83.71	419.86	9.85	-73.86
COC1=CC=C(C(CNC(=O)C2=CC=NC(C(=O)[O-])=C2)[NH+](C)C)C=C1	REAL300004632911	0	46	0.0	-92.79	366.65	7.50	-85.29
COC1=CC=C(C(CNC(=O)C=CC2=CC=C(C(=O)[O-])C=C2)[NH+](C)C)C=C1	REAL300004632912	0	51	0.0	-83.27	408.31	9.54	-73.73
COC1=CC=C(C(CNC(=O)C2=CC(C(=O)[O-])=CC([N+](=O)[O-])=C2)[NH+](C)C)C=C1	REAL300004632913	0	49	0.0	-69.26	402.27	9.07	-60.19
COC1=CC=C(C(CNC(=O)C2=CC(C(=O)[O-])=CC([N+](=O)[O-])=C2)[NH+](C)C)C=C1	REAL300004632914	0	49	0.0	-69.26	402.27	9.07	-60.19
COC1=CC=C(C(CNC(=O)C2=CC=C(C(=O)[O-])O2)[NH+](C)C)C=C1	REAL300004632915	0	44	0.0	-70.35	360.55	6.79	-63.56
COC1=CC=C(C(CNC(=O)CCC2=CC=CC=C2C(=O)[O-])[NH+](C)C)C=C1	REAL300004632916	0	53	0.0	-75.59	410.94	9.62	-65.97
COC1=CC=C(C(CNC(=O)CC2=CC=CC(C(=O)[O-])=C2)[NH+](C)C)C=C1	REAL300004632917	0	50	0.0	-83.10	398.32	9.05	-74.05
COC1=CC=C(C(CNC(=O)C2(C(=O)[O-])CC2)[NH+](C)C)C=C1	REAL300004632918	0	44	0.0	-59.42	344.95	6.99	-52.43
COC1=CC=C(C(CNC(=O)C2(C(=O)[O-])CC2)[NH+](C)C)C=C1	REAL300004632919	0	44	0.0	-59.42	344.95	6.99	-52.43
COC1=CC=C(C(CNC(=O)C2CCCC(C(=O)[O-])C2)[NH+](C)C)C=C1	REAL300004632920	0	53	0.0	-88.56	390.72	9.43	-79.13
COC1=CC=C(C(CNC(=O)C2=CC=C(C(=O)[O-])N=C2)[NH+](C)C)C=C1	REAL300004632921	0	46	0.0	-81.05	369.99	6.61	-74.44
COC1=CC=C(C(CNC(=O)C2=CC=C(C(=O)[O-])C=N2)[NH+](C)C)C=C1	REAL300004632922	0	46	0.0	-71.21	371.52	6.66	-64.55
COC1=CC=C(C(CNC(=O)CC(C)(C)CC(=O)[O-])[NH+](C)C)C=C1	REAL300004632923	0	52	0.0	-75.73	382.81	7.81	-67.92
COC1=CC=C(C(CNC(=O)C2=CC=C(C(=O)[O-])C=C2F)[NH+](C)C)C=C1	REAL300004632924	0	47	0.0	-79.21	378.20	8.44	-70.77
COC1=CC=C(C(CNC(=O)C2=CN=C(C(=O)[O-])C=N2)[NH+](C)C)C=C1	REAL300004632925	0	45	0.0	-73.46	366.66	4.78	-68.68
COC1=CC=C(C(CNC(=O)[C@H]2CC[C@H](C(=O)[O-])CC2)[NH+](C)C)C=C1	REAL300004632926	0	53	0.0	-77.72	395.71	9.53	-68.19
COC1=CC=C(C(CNC(=O)C2CCC(C(=O)[O-])CC2)[NH+](C)C)C=C1	REAL300004632927	0	53	0.0	-84.66	388.84	9.32	-75.34
COC1=CC=C(C(CNC(=O)CC2=CC=C(C(=O)[O-])C=C2)[NH+](C)C)C=C1	REAL300004632928	0	50	0.0	-87.77	398.46	9.05	-78.72
COC1=CC=C(C(CNC(=O)CN2C=C(C(=O)[O-])N=N2)[NH+](C)C)C=C1	REAL300004632929	0	46	0.0	-88.61	375.61	5.01	-83.60
COC1=CC=C(C(CNC(=O)C2=CC=C(C(=O)[O-])C(C)=N2)[NH+](C)C)C=C1	REAL300004632930	0	49	0.0	-71.11	388.06	7.17	-63.94
COC1=CC=C(C(CNC(=O)C2=CC=C(C(=O)[O-])C=C2)[NH+](C)C)C=C1	REAL300004632931	0	47	0.0	-79.72	373.78	8.37	-71.35
COC1=CC=C(C(CNC(=O)[C@H]2CC[C@@H](C(=O)[O-])C2)[NH+](C)C)C=C1	REAL300004632932	0	50	0.0	-81.62	381.57	7.96	-73.66
COC1=CC=C(C(CNC(=O)C2=CC=CC(CC(=O)[O-])=C2)[NH+](C)C)C=C1	REAL300004632933	0	50	0.0	-83.31	392.75	10.02	-73.29
COC1=CC=C(C(CNC(=O)C2=C(CC(=O)[O-])OC=C2)[NH+](C)C)C=C1	REAL300004632934	0	47	0.0	-76.72	376.57	7.30	-69.42
COC1=CC=C(C(CNC(=O)C2=C(CC(=O)[O-])OC=C2C)[NH+](C)C)C=C1	REAL300004632935	0	50	0.0	-78.18	403.40	7.93	-70.25
COC1=CC=C(C(CNC(=O)C2=CC(C(=O)[O-])=CC=N2)[NH+](C)C)C=C1	REAL300004632936	0	46	0.0	-74.57	368.72	7.61	-66.96
COC1=CC=C(C(CNC(=O)C23CC(C(=O)[O-])(C2)C3)[NH+](C)C)C=C1	REAL300004632937	0	48	0.0	-77.92	377.36	7.97	-69.95
COC1=CC=C(C(CNC(=O)C2(C(=O)[O-])CCC2)[NH+](C)C)C=C1	REAL300004632938	0	47	0.0	-58.01	360.92	7.37	-50.64
COC1=CC=C(C(CNC(=O)C(C)(C)C(=O)[O-])[NH+](C)C)C=C1	REAL300004632939	0	46	0.0	-76.68	353.40	7.63	-69.05
COC1=CC=C(C(CNC(=O)CC2CCC(C(=O)[O-])CC2)[NH+](C)C)C=C1	REAL300004632940	0	56	0.0	-86.11	415.27	10.18	-75.93
COC1=CC=C(C(CNC(=O)C23CCC(C(=O)[O-])(CC2)C3)[NH+](C)C)C=C1	REAL300004632941	0	54	0.0	-89.05	404.34	9.61	-79.44
COC1=CC=C(C(CNC(=O)C23CCC(C(=O)[O-])(CC2)CC3)[NH+](C)C)C=C1	REAL300004632942	0	57	0.0	-81.46	417.35	9.26	-72.20
COC1=CC=C(C(CNC(=O)CC(C)(C)CC(=O)[O-])[NH+](C)C)C=C1	REAL300004632943	0	52	0.0	-75.73	382.81	7.81	-67.92
COC1=CC=C(C(CNC(=O)CCCC(=O)[O-])[NH+](C)C)C=C1	REAL300004632944	0	46	0.0	-78.06	360.45	6.98	-71.08
COC1=CC=C(C(CNC(=O)CC(C)CC(=O)[O-])[NH+](C)C)C=C1	REAL300004632945	0	49	0.0	-76.99	373.06	7.43	-69.56
COC1=CC=C(C(CNC(=O)C2=CC=NC3=C(C(=O)[O-])C=NN32)[NH+](C)C)C=C1	REAL300004632946	0	49	0.0	-83.36	395.55	7.68	-75.68
COC1=CC=C(C(CNC(=O)C2=C(CC(=O)[O-])C3=CC=CC=C3N2)[NH+](C)C)C=C1	REAL300004632947	0	54	0.0	-84.63	426.26	9.10	-75.53
COC1=CC=C(C(CNC(=O)C2=NOC(C(=O)[O-])=C2)[NH+](C)C)C=C1	REAL300004632948	0	43	0.0	-63.95	351.99	6.92	-57.03
COC1=CC=C(C(CNC(=O)C2(C(=O)[O-])CCCC2)[NH+](C)C)C=C1	REAL300004632949	0	50	0.0	-64.06	375.59	7.98	-56.08
COC1=CC=C(C(CNC(=O)C2=C(C)OC(C(=O)[O-])=C2)[NH+](C)C)C=C1	REAL300004632950	0	47	0.0	-73.95	376.81	7.53	-66.42
COC1=CC=C(C(CNC(=O)C2=CC(C)=C(C(=O)[O-])O2)[NH+](C)C)C=C1	REAL300004632951	0	47	0.0	-70.65	378.46	7.37	-63.28
COC1=CC=C(C(CNC(=O)CN2C=C(C(=O)[O-])C=N2)[NH+](C)C)C=C1	REAL300004632952	0	47	0.0	-84.98	380.53	6.50	-78.48
COC1=CC=C(C(CNC(=O)C2=CC=C(C=CC(=O)[O-])O2)[NH+](C)C)C=C1	REAL300004632953	0	48	0.0	-74.63	393.66	7.98	-66.65
COC1=CC=C(C(CNC(=O)C2(C(=O)[O-])CC3(CCC3)C2)[NH+](C)C)C=C1	REAL300004632954	0	54	0.0	-60.36	404.21	9.14	-51.22
COC1=CC=C(C(CNC(=O)C2=CC=C(OCC(=O)[O-])C=C2)[NH+](C)C)C=C1	REAL300004632955	0	51	0.0	-79.09	401.48	9.55	-69.54
COC1=CC=C(C(CNC(=O)CCSCC(=O)[O-])[NH+](C)C)C=C1	REAL300004632956	0	47	0.0	-75.32	383.48	7.57	-67.75
COC1=CC=C(C(CNC(=O)C2=CC=C(C(=O)[O-])C=N2)[NH+](C)C)C=C1	REAL300004632957	0	46	0.0	-71.21	371.52	6.66	-64.55
COC1=CC=C(C(CNC(=O)COCC(=O)[O-])[NH+](C)C)C=C1	REAL300004632958	0	44	0.0	-79.94	352.58	6.23	-73.71
COC1=CC=C(C(CNC(=O)C2=CC(C(=O)[O-])=NN2C)[NH+](C)C)C=C1	REAL300004632959	0	47	0.0	-79.53	375.75	6.06	-73.47
COC1=CC=C(C(CNC(=O)[C@H]2C[C@@H](C)[C@H](C(=O)[O-])O2)[NH+](C)C)C=C1	REAL300004632960	0	51	0.0	-82.38	396.37	7.91	-74.47
COC1=CC=C(C(CNC(=O)C(C)(C)CCC(=O)[O-])[NH+](C)C)C=C1	REAL300004632961	0	52	0.0	-80.11	391.61	7.93	-72.18
COC1=CC=C(C(CNC(=O)C2=CC=C(CC(=O)[O-])C=C2)[NH+](C)C)C=C1	REAL300004632962	0	50	0.0	-73.73	392.65	10.01	-63.72
COC1=CC=C(C(CNC(=O)C2=CC=C(C=CC(=O)[O-])C=C2)[NH+](C)C)C=C1	REAL300004632963	0	51	0.0	-80.93	402.55	10.54	-70.39
COC1=CC=C(C(CNC(=O)C=CC2=CC(C(=O)[O-])=CO2)[NH+](C)C)C=C1	REAL300004632964	0	48	0.0	-79.14	392.86	7.80	-71.34
COC1=CC=C(C(CNC(=O)C2=CC=CC=C2CCC(=O)[O-])[NH+](C)C)C=C1	REAL300004632965	0	53	0.0	-78.81	409.15	9.93	-68.88
COC1=CC=C(C(CNC(=O)COCC2=C(C(=O)[O-])N=CO2)[NH+](C)C)C=C1	REAL300004632966	0	50	0.0	-86.98	406.56	4.10	-82.88
COC1=CC=C(C(CNC(=O)C=CC2=CC=C(C(=O)[O-])O2)[NH+](C)C)C=C1	REAL300004632967	0	48	0.0	-76.73	394.39	8.16	-68.57
COC1=CC=C(C(CNC(=O)[C@H]2CC[C@@H](C(=O)[O-])C2)[NH+](C)C)C=C1	REAL300004632968	0	50	0.0	-81.62	381.57	7.96	-73.66
COC1=CC=C(C(CNC(=O)C2=CC=C(C)C(C(=O)[O-])=C2)[NH+](C)C)C=C1	REAL300004632969	0	50	0.0	-85.14	389.71	8.92	-76.22
COC1=CC=C(C(CNC(=O)C2=CN=CC(C(=O)[O-])=C2)[NH+](C)C)C=C1	REAL300004632970	0	46	0.0	-81.27	365.72	7.47	-73.80
COC1=CC=C(C(CNC(=O)C2=CC(C(=O)[O-])=CN=C2C)[NH+](C)C)C=C1	REAL300004632971	0	49	0.0	-70.22	384.86	7.24	-62.98
COC1=CC=C(C(CNC(=O)CN2C=CC(C(=O)[O-])=N2)[NH+](C)C)C=C1	REAL300004632972	0	47	0.0	-92.44	379.85	6.54	-85.90
COC1=CC=C(C(CNC(=O)CCCN2C=CC(C(=O)[O-])=N2)[NH+](C)C)C=C1	REAL300004632973	0	53	0.0	-94.03	423.48	7.90	-86.13
COC1=CC=C(C(CNC(=O)[C@H]2CC[C@H]2C(=O)[O-])[NH+](C)C)C=C1	REAL300004632974	0	47	0.0	-57.63	361.17	7.19	-50.44
COC1=CC=C(C(CNC(=O)[C@H]2CC[C@@H](CCC(=O)[O-])O2)[NH+](C)C)C=C1	REAL300004632975	0	54	0.0	-84.90	417.74	8.31	-76.59
COC1=CC=C(C(CNC(=O)CC[C@@H]2C[C@H](C(=O)[O-])CO2)[NH+](C)C)C=C1	REAL300004632976	0	54	0.0	-78.00	413.28	8.05	-69.95
COC1=CC=C(C(CNC(=O)[C@H]2CC[C@H]2C(=O)[O-])[NH+](C)C)C=C1	REAL300004632977	0	47	0.0	-57.63	361.17	7.19	-50.44
COC1=CC=C(C(CNC(=O)[C@H]2C[C@H]2C(=O)[O-])[NH+](C)C)C=C1	REAL300004632978	0	44	0.0	-78.19	344.94	7.83	-70.36
COC1=CC=C(C(CNC(=O)C2=C(C)C=C(C(=O)[O-])O2)[NH+](C)C)C=C1	REAL300004632979	0	47	0.0	-70.74	378.34	7.47	-63.27
COC1=CC=C(C(CNC(=O)[C@@H]2C3C=CC(CC3)[C@@H]2C(=O)[O-])[NH+](C)C)C=C1	REAL300004632980	0	55	0.0	-46.48	397.06	10.05	-36.43
CCC(C(=O)[O-])C(=O)NCC(C1=CC=C(OC)C=C1)[NH+](C)C	REAL300004632981	0	46	0.0	-62.50	358.44	6.81	-55.69
COC1=CC=C(C(CNC(=O)C(C(=O)[O-])C(C)C)[NH+](C)C)C=C1	REAL300004632982	0	49	0.0	-67.85	368.81	7.15	-60.70
COC1=CC=C(C(CNC(=O)[C@H]2CCCC[C@H]2C(=O)[O-])[NH+](C)C)C=C1	REAL300004632983	0	53	0.0	-72.56	387.47	9.16	-63.40
COC1=CC=C(C(CNC(=O)[C@@H]2C[C@H]2C(=O)[O-])[NH+](C)C)C=C1	REAL300004632985	0	44	0.0	-73.22	347.42	7.87	-65.35
COC1=CC=C(C(CNC(=O)C2(C(=O)[O-])CC2C2=CC=CC=C2)[NH+](C)C)C=C1	REAL300004632986	0	54	0.0	-47.11	410.40	11.07	-36.04
COC1=CC=C(C(CNC(=O)C2=C(CC(=O)[O-])C3=CC=CC=C3N2)[NH+](C)C)C=C1	REAL300004632987	0	54	0.0	-84.63	426.26	9.10	-75.53
COC1=CC=C(C(CNC(=O)CN2C=C(C(=O)[O-])C3=CC=CC=C32)[NH+](C)C)C=C1	REAL300004632988	0	54	0.0	-94.39	431.79	10.49	-83.90
COC1=CC=C(C(CNC(=O)C2CC3(CC3C(=O)[O-])C2)[NH+](C)C)C=C1	REAL300004632989	0	51	0.0	-81.82	396.14	8.70	-73.12
COC1=CC=C(C(CNC(=O)[C@H]2C[C@@H](C(=O)[O-])C2)[NH+](C)C)C=C1	REAL300004632990	0	47	0.0	-77.73	366.06	7.36	-70.37
COC1=CC=C(C(CNC(=O)[C@H]2C[C@]2(C(=O)[O-])C(C)C)[NH+](C)C)C=C1	REAL300004632991	0	53	0.0	-79.50	403.71	9.38	-70.12
COC1=CC=C(C(CNC(=O)C2=CC(C(=O)[O-])=CC=C2C)[NH+](C)C)C=C1	REAL300004632992	0	50	0.0	-72.00	389.44	9.05	-62.95
COC1=CC=C(C(CNC(=O)C2CC(C)(C(=O)[O-])C2)[NH+](C)C)C=C1	REAL300004632993	0	50	0.0	-72.64	383.37	7.78	-64.86
COC1=CC=C(C(CNC(=O)C2=C(C(=O)[O-])SC=C2)[NH+](C)C)C=C1	REAL300004632994	0	44	0.0	-79.24	360.91	8.36	-70.88
COC1=CC=C(C(CNC(=O)C2=CC(C(=O)[O-])=NN2)[NH+](C)C)C=C1	REAL300004632995	0	44	0.0	-83.66	357.54	4.80	-78.86
COC1=CC=C(C(CNC(=O)C2=CN=CC(C(=O)[O-])=C2C)[NH+](C)C)C=C1	REAL300004632996	0	49	0.0	-78.90	376.50	8.05	-70.85
CCCC(C(=O)[O-])C(=O)NCC(C1=CC=C(OC)C=C1)[NH+](C)C	REAL300004632997	0	49	0.0	-62.77	379.94	7.59	-55.18
COC1=CC=C(C(CNC(=O)C2=CC=C(C(=O)[O-])C=C2C)[NH+](C)C)C=C1	REAL300004632998	0	50	0.0	-80.11	389.73	9.09	-71.02
COC1=CC=C(C(CNC(=O)C2=CC=C(C(=O)[O-])C=C2Cl)[NH+](C)C)C=C1	REAL300004632999	0	47	0.0	-78.18	386.16	8.87	-69.31
COC1=CC=C(C(CNC(=O)C2CC3(CC(C(=O)[O-])C3)C2)[NH+](C)C)C=C1	REAL300004633000	0	54	0.0	-81.24	415.04	9.24	-72.00
COC1=CC=C(C(CNC(=O)C2=CC(OC)=CC(C(=O)[O-])=N2)[NH+](C)C)C=C1	REAL300004633001	0	50	0.0	-68.27	401.52	5.97	-62.30
COC1=CC=C(C(CNC(=O)C2=CC=C(C(=O)[O-])N2C)[NH+](C)C)C=C1	REAL300004633002	0	48	0.0	-79.45	376.23	7.60	-71.85
COC1=CC=C(C(CNC(=O)C2(C(=O)[O-])CC=CC2)[NH+](C)C)C=C1	REAL300004633003	0	48	0.0	-45.32	362.29	8.53	-36.79
COC1=CC=C(C(CNC(=O)C2=CC=C(CCC(=O)[O-])C=C2)[NH+](C)C)C=C1	REAL300004633004	0	53	0.0	-78.39	414.05	10.83	-67.56
COC1=CC=C(C(CNC(=O)C2=C(C(=O)[O-])C(C)=NN2)[NH+](C)C)C=C1	REAL300004633005	0	47	0.0	-77.65	369.23	6.19	-71.46
COC1=CC=C(C(CNC(=O)CC2(CC(=O)[O-])CC2)[NH+](C)C)C=C1	REAL300004633006	0	50	0.0	-63.06	382.10	8.84	-54.22
COC1=CC=C(C(CNC(=O)C2CC3(C2)C(C(=O)[O-])C3(F)F)[NH+](C)C)C=C1	REAL300004633007	0	51	0.0	-76.00	407.86	8.85	-67.15
COC1=CC=C(C(CNC(=O)C2=CSC(C(=O)[O-])=N2)[NH+](C)C)C=C1	REAL300004633008	0	43	0.0	-66.88	363.78	5.53	-61.35
COC1=CC=C(C(CNC(=O)C(OC)C(=O)[O-])[NH+](C)C)C=C1	REAL300004633009	0	44	0.0	-59.02	349.02	6.10	-52.92
COC1=CC=C(C(CNC(=O)[C@@]2(C)C[C@H]2C(=O)[O-])[NH+](C)C)C=C1	REAL300004633010	0	47	0.0	-79.81	362.68	8.43	-71.38
COC1=CC=C(C(CNC(=O)C2=C(C)SC(C(=O)[O-])=C2)[NH+](C)C)C=C1	REAL300004633011	0	47	0.0	-71.49	382.94	8.20	-63.29
COC1=CC=C(C(CNC(=O)C2=C(F)C=CC(C(=O)[O-])=C2C)[NH+](C)C)C=C1	REAL300004633012	0	50	0.0	-71.61	397.67	8.70	-62.91
COC1=CC=C(C(CNC(=O)C2=CC3=C(C(=O)[O-])C=CC=C3S2)[NH+](C)C)C=C1	REAL300004633013	0	50	0.0	-85.40	409.28	9.67	-75.73
COC1=CC=C(C(CNC(=O)CCC2=CC=CN=C2C(=O)[O-])[NH+](C)C)C=C1	REAL300004633014	0	52	0.0	-79.62	406.80	7.87	-71.75
COC1=CC=C(C(CNC(=O)C23CC(C(=O)[O-])(C2)CO3)[NH+](C)C)C=C1	REAL300004633015	0	49	0.0	-73.30	384.23	5.86	-67.44
COC1=CC=C(C(CNC(=O)/C=C/C2=CC=C(C(=O)[O-])C=C2)[NH+](C)C)C=C1	REAL300004633016	0	51	0.0	-83.36	408.20	9.56	-73.80
COC1=CC=C(C(CNC(=O)C2(C(=O)[O-])CC2C)[NH+](C)C)C=C1	REAL300004633017	0	47	0.0	-57.17	362.92	7.45	-49.72
COC1=CC=C(C(CNC(=O)C2(C(=O)[O-])CC3(CCC3)C2)[NH+](C)C)C=C1	REAL300004633018	0	54	0.0	-60.36	404.21	9.14	-51.22
COC1=CC=C(C(CNC(=O)C2=C(C(=O)[O-])C=NN2C)[NH+](C)C)C=C1	REAL300004633019	0	47	0.0	-68.60	379.54	5.80	-62.80
COC1=CC=C(C(CNC(=O)C2=CC3=C(N2)C(C(=O)[O-])=CS3)[NH+](C)C)C=C1	REAL300004633020	0	48	0.0	-73.27	399.27	7.40	-65.87
COC1=CC=C(C(CNC(=O)C2=CC3=C(C=C(C(=O)[O-])S3)N2)[NH+](C)C)C=C1	REAL300004633021	0	48	0.0	-82.86	399.46	7.54	-75.32
COC1=CC=C(C(CNC(=O)C2=CC3=C(N2)C(C(=O)[O-])=CO3)[NH+](C)C)C=C1	REAL300004633022	0	48	0.0	-74.78	390.62	6.54	-68.24
COC1=CC=C(C(CNC(=O)C2=CC=CC(C(=O)[O-])=C2C)[NH+](C)C)C=C1	REAL300004633023	0	50	0.0	-84.40	383.65	8.93	-75.47
COC1=CC=C(C(CNC(=O)C=CC2=CC=C(C(=O)[O-])N=C2)[NH+](C)C)C=C1	REAL300004633024	0	50	0.0	-85.08	404.08	7.77	-77.31
C=C1CCC1(C(=O)[O-])C(=O)NCC(C1=CC=C(OC)C=C1)[NH+](C)C	REAL300004633025	0	48	0.0	-59.16	375.17	7.73	-51.43
COC1=CC=C(C(CNC(=O)C2=CC(C(=O)[O-])=CS2)[NH+](C)C)C=C1	REAL300004633026	0	44	0.0	-82.93	367.33	7.40	-75.53
COC1=CC=C(C(CNC(=O)[C@@H]2[C@H]3CC[C@H](O3)[C@@H]2C(=O)[O-])[NH+](C)C)C=C1	REAL300004633027	0	52	0.0	-61.26	393.78	6.68	-54.58
COC1=CC=C(C(CNC(=O)C2=CC=CC3=C(C(=O)[O-])C=CC=C23)[NH+](C)C)C=C1	REAL300004633028	0	53	0.0	-86.08	409.55	10.49	-75.59
COC1=CC=C(C(CNC(=O)[C@@]2(C(C)C)C[C@H]2C(=O)[O-])[NH+](C)C)C=C1	REAL300004633029	0	53	0.0	-60.46	403.74	8.34	-52.12
COC1=CC=C(C(CNC(=O)CC2=CC=C(C(=O)[O-])C=C2C)[NH+](C)C)C=C1	REAL300004633030	0	53	0.0	-88.99	415.17	9.51	-79.48
COC1=CC=C(C(CNC(=O)CC2=CC(C(=O)[O-])=CS2)[NH+](C)C)C=C1	REAL300004633031	0	47	0.0	-85.56	390.00	8.17	-77.39
COC1=CC=C(C(CNC(=O)CC2=CC=C(C(=O)[O-])C(F)=C2)[NH+](C)C)C=C1	REAL300004633032	0	50	0.0	-91.01	403.00	9.06	-81.95
COC1=CC=C(C(CNC(=O)[C@H]2[C@@H](C(=O)[O-])C2(C)C)[NH+](C)C)C=C1	REAL300004633033	0	50	0.0	-71.20	380.79	7.93	-63.27
COC1=CC=C(C(CNC(=O)C23CCC(C(=O)[O-])(CC2)CC3)[NH+](C)C)C=C1	REAL300004633034	0	57	0.0	-81.46	417.35	9.26	-72.20
O=C([O-])C1=CC=C(C(=O)NCC(C2=CC=CO2)[NH+]2CCCCC2)C=C1	REAL300004633035	0	47	0.0	-72.93	365.13	9.15	-63.78
O=C([O-])COC1=CC=CC(C(=O)NCC(C2=CC=CO2)[NH+]2CCCCC2)=C1	REAL300004633036	1	51	0.0	-77.34	399.49	9.77	-67.57
O=C([O-])C1=CC=CC(C(=O)NCC(C2=CC=CO2)[NH+]2CCCCC2)=C1	REAL300004633037	0	47	0.0	-84.38	365.09	9.13	-75.25
O=C([O-])C1=CC=C(C(=O)NCC(C2=CC=CO2)[NH+]2CCCCC2)S1	REAL300004633038	1	44	0.0	-61.70	359.42	8.30	-53.40
O=C([O-])C1=CC=CC(C(=O)NCC(C2=CC=CO2)[NH+]2CCCCC2)=N1	REAL300004633039	1	46	0.0	-57.85	366.69	7.74	-50.11
O=C([O-])C1=CC=C(CCC(=O)NCC(C2=CC=CO2)[NH+]2CCCCC2)C=C1	REAL300004633040	0	53	0.0	-76.36	414.48	10.98	-65.38
O=C([O-])C1=CC(C(=O)NCC(C2=CC=CO2)[NH+]2CCCCC2)=CC=N1	REAL300004633041	1	46	0.0	-87.07	361.17	7.37	-79.70
O=C(C=CC1=CC=C(C(=O)[O-])C=C1)NCC(C1=CC=CO1)[NH+]1CCCCC1	REAL300004633042	0	51	0.0	-78.11	399.60	10.32	-67.79
O=C([O-])C1=CC(C(=O)NCC(C2=CC=CO2)[NH+]2CCCCC2)=CC([N+](=O)[O-])=C1	REAL300004633043	1	49	0.0	-55.46	393.25	9.80	-45.66
O=C([O-])C1=CC(C(=O)NCC(C2=CC=CO2)[NH+]2CCCCC2)=CC([N+](=O)[O-])=C1	REAL300004633044	1	49	0.0	-55.46	393.25	9.80	-45.66
O=C([O-])C1=CC=C(C(=O)NCC(C2=CC=CO2)[NH+]2CCCCC2)O1	REAL300004633045	1	44	0.0	-54.17	351.57	7.53	-46.64
O=C([O-])C1=CC=CC=C1CCC(=O)NCC(C1=CC=CO1)[NH+]1CCCCC1	REAL300004633046	0	53	0.0	-65.90	402.58	10.34	-55.56
O=C([O-])C1=CC(CC(=O)NCC(C2=CC=CO2)[NH+]2CCCCC2)=CC=C1	REAL300004633047	0	50	0.0	-83.90	389.75	9.80	-74.10
O=C([O-])C1(C(=O)NCC(C2=CC=CO2)[NH+]2CCCCC2)CC1	REAL300004633048	0	44	0.0	-50.25	341.22	8.03	-42.22
O=C([O-])C1(C(=O)NCC(C2=CC=CO2)[NH+]2CCCCC2)CC1	REAL300004633049	0	44	0.0	-50.25	341.22	8.03	-42.22
O=C([O-])C1CCCC(C(=O)NCC(C2=CC=CO2)[NH+]2CCCCC2)C1	REAL300004633050	0	53	0.0	-77.87	387.99	9.58	-68.29
O=C([O-])C1=CC=C(C(=O)NCC(C2=CC=CO2)[NH+]2CCCCC2)C=N1	REAL300004633051	1	46	0.0	-71.71	360.96	7.35	-64.36
O=C([O-])C1=CC=C(C(=O)NCC(C2=CC=CO2)[NH+]2CCCCC2)N=C1	REAL300004633052	1	46	0.0	-58.97	362.54	7.41	-51.56
CC(C)(CC(=O)[O-])CC(=O)NCC(C1=CC=CO1)[NH+]1CCCCC1	REAL300004633053	0	52	0.0	-71.68	374.23	8.55	-63.13
O=C([O-])C1=CC=C(C(=O)NCC(C2=CC=CO2)[NH+]2CCCCC2)C(F)=C1	REAL300004633054	1	47	0.0	-74.01	369.60	9.21	-64.80
O=C([O-])C1=CN=C(C(=O)NCC(C2=CC=CO2)[NH+]2CCCCC2)C=N1	REAL300004633055	1	45	0.0	-62.30	358.12	5.55	-56.75
O=C([O-])[C@H]1CC[C@H](C(=O)NCC(C2=CC=CO2)[NH+]2CCCCC2)CC1	REAL300004633056	0	53	0.0	-72.54	391.21	9.37	-63.17
O=C([O-])C1CCC(C(=O)NCC(C2=CC=CO2)[NH+]2CCCCC2)CC1	REAL300004633057	0	53	0.0	-68.26	386.62	9.55	-58.71
O=C([O-])C1=CC=C(CC(=O)NCC(C2=CC=CO2)[NH+]2CCCCC2)C=C1	REAL300004633058	0	50	0.0	-87.12	389.75	9.81	-77.31
O=C([O-])C1=CN(CC(=O)NCC(C2=CC=CO2)[NH+]2CCCCC2)N=N1	REAL300004633059	0	46	0.0	-87.59	366.94	5.78	-81.81
CC1=NC(C(=O)NCC(C2=CC=CO2)[NH+]2CCCCC2)=CC=C1C(=O)[O-]	REAL300004633060	1	49	0.0	-59.40	378.64	7.91	-51.49
O=C([O-])C1=CC=C(C(=O)NCC(C2=CC=CO2)[NH+]2CCCCC2)C=C1	REAL300004633061	0	47	0.0	-72.93	365.13	9.15	-63.78
O=C([O-])[C@@H]1CC[C@H](C(=O)NCC(C2=CC=CO2)[NH+]2CCCCC2)C1	REAL300004633062	0	50	0.0	-79.33	372.96	8.68	-70.65
O=C([O-])CC1=CC=CC(C(=O)NCC(C2=CC=CO2)[NH+]2CCCCC2)=C1	REAL300004633063	0	50	0.0	-76.95	387.27	9.90	-67.05
O=C([O-])CC1=C(C(=O)NCC(C2=CC=CO2)[NH+]2CCCCC2)C=CO1	REAL300004633064	1	47	0.0	-69.71	371.02	8.40	-61.31
CC1=COC(CC(=O)[O-])=C1C(=O)NCC(C1=CC=CO1)[NH+]1CCCCC1	REAL300004633065	1	50	0.0	-49.00	394.37	8.68	-40.32
O=C([O-])C1=CC=NC(C(=O)NCC(C2=CC=CO2)[NH+]2CCCCC2)=C1	REAL300004633066	1	46	0.0	-67.95	366.01	7.78	-60.17
O=C([O-])C12CC(C(=O)NCC(C3=CC=CO3)[NH+]3CCCCC3)(C1)C2	REAL300004633067	0	48	0.0	-69.49	368.56	8.72	-60.77
O=C([O-])C1(C(=O)NCC(C2=CC=CO2)[NH+]2CCCCC2)CCC1	REAL300004633068	0	47	0.0	-51.15	360.39	8.00	-43.15
CC(C)(C(=O)[O-])C(=O)NCC(C1=CC=CO1)[NH+]1CCCCC1	REAL300004633069	0	46	0.0	-73.49	344.96	8.34	-65.15
O=C(CC1CCC(C(=O)[O-])CC1)NCC(C1=CC=CO1)[NH+]1CCCCC1	REAL300004633070	0	56	0.0	-76.85	413.21	10.43	-66.42
O=C([O-])C12CCC(C(=O)NCC(C3=CC=CO3)[NH+]3CCCCC3)(CC1)C2	REAL300004633071	0	54	0.0	-80.05	402.60	9.85	-70.20
O=C([O-])C12CCC(C(=O)NCC(C3=CC=CO3)[NH+]3CCCCC3)(CC1)CC2	REAL300004633072	0	57	0.0	-73.67	412.00	10.40	-63.27
CC(C)(CC(=O)[O-])CC(=O)NCC(C1=CC=CO1)[NH+]1CCCCC1	REAL300004633073	0	52	0.0	-71.68	374.23	8.55	-63.13
O=C([O-])CCCC(=O)NCC(C1=CC=CO1)[NH+]1CCCCC1	REAL300004633074	0	46	0.0	-74.35	351.89	7.73	-66.62
CC(CC(=O)[O-])CC(=O)NCC(C1=CC=CO1)[NH+]1CCCCC1	REAL300004633075	0	49	0.0	-73.66	364.48	8.18	-65.48
O=C([O-])C1=C2N=CC=C(C(=O)NCC(C3=CC=CO3)[NH+]3CCCCC3)N2N=C1	REAL300004633076	1	49	0.0	-66.68	386.95	8.44	-58.24
O=C([O-])CC1=C(C(=O)NCC(C2=CC=CO2)[NH+]2CCCCC2)NC2=CC=CC=C21	REAL300004633077	1	54	0.0	-76.99	420.56	10.21	-66.78
O=C([O-])C1=CC(C(=O)NCC(C2=CC=CO2)[NH+]2CCCCC2)=NO1	REAL300004633078	1	43	0.0	-60.35	349.44	7.04	-53.31
O=C([O-])C1(C(=O)NCC(C2=CC=CO2)[NH+]2CCCCC2)CCCC1	REAL300004633079	0	50	0.0	-48.59	366.98	8.72	-39.87
CC1=C(C(=O)NCC(C2=CC=CO2)[NH+]2CCCCC2)C=C(C(=O)[O-])O1	REAL300004633080	1	47	0.0	-60.73	368.27	8.29	-52.44
CC1=C(C(=O)[O-])OC(C(=O)NCC(C2=CC=CO2)[NH+]2CCCCC2)=C1	REAL300004633081	1	47	0.0	-54.11	369.49	8.11	-46.00
O=C([O-])C1=CN(CC(=O)NCC(C2=CC=CO2)[NH+]2CCCCC2)N=C1	REAL300004633082	0	47	0.0	-83.23	371.87	7.29	-75.94
O=C([O-])C=CC1=CC=C(C(=O)NCC(C2=CC=CO2)[NH+]2CCCCC2)O1	REAL300004633083	1	48	0.0	-59.78	384.64	8.72	-51.06
O=C([O-])C1(C(=O)NCC(C2=CC=CO2)[NH+]2CCCCC2)CC2(CCC2)C1	REAL300004633084	0	54	0.0	-45.00	396.25	9.84	-35.16
O=C([O-])COC1=CC=C(C(=O)NCC(C2=CC=CO2)[NH+]2CCCCC2)C=C1	REAL300004633085	0	51	0.0	-73.66	396.14	9.43	-64.23
O=C([O-])CSCCC(=O)NCC(C1=CC=CO1)[NH+]1CCCCC1	REAL300004633086	0	47	0.0	-69.91	374.92	8.32	-61.59
O=C([O-])C1=CC=C(C(=O)NCC(C2=CC=CO2)[NH+]2CCCCC2)N=C1	REAL300004633087	1	46	0.0	-58.97	362.54	7.41	-51.56
O=C([O-])COCC(=O)NCC(C1=CC=CO1)[NH+]1CCCCC1	REAL300004633088	0	44	0.0	-76.06	344.01	6.98	-69.08
CN1N=C(C(=O)[O-])C=C1C(=O)NCC(C1=CC=CO1)[NH+]1CCCCC1	REAL300004633089	1	47	0.0	-79.47	367.47	7.33	-72.14
C[C@@H]1C[C@H](C(=O)NCC(C2=CC=CO2)[NH+]2CCCCC2)O[C@H]1C(=O)[O-]	REAL300004633090	1	51	0.0	-79.28	387.46	8.60	-70.68
CC(C)(CCC(=O)[O-])C(=O)NCC(C1=CC=CO1)[NH+]1CCCCC1	REAL300004633091	0	52	0.0	-77.45	383.05	8.68	-68.77
O=C([O-])CC1=CC=C(C(=O)NCC(C2=CC=CO2)[NH+]2CCCCC2)C=C1	REAL300004633092	0	50	0.0	-68.80	387.32	9.92	-58.88
O=C([O-])C=CC1=CC=C(C(=O)NCC(C2=CC=CO2)[NH+]2CCCCC2)C=C1	REAL300004633093	0	51	0.0	-75.43	397.15	10.42	-65.01
O=C(C=CC1=CC(C(=O)[O-])=CO1)NCC(C1=CC=CO1)[NH+]1CCCCC1	REAL300004633094	0	48	0.0	-73.67	384.16	8.58	-65.09
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CC(C)C(C(=O)[O-])C(=O)NCC(C1=CC=CO1)[NH+]1CCCCC1	REAL300004633112	0	49	0.0	-48.24	365.93	8.13	-40.11
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CC(C)[C@@]1(C(=O)[O-])C[C@@H]1C(=O)NCC(C1=CC=CO1)[NH+]1CCCCC1	REAL300004633121	0	53	0.0	-72.52	398.86	10.50	-62.02
CC1=CC=C(C(=O)[O-])C=C1C(=O)NCC(C1=CC=CO1)[NH+]1CCCCC1	REAL300004633122	0	50	0.0	-59.66	384.52	10.19	-49.47
CC1(C(=O)[O-])CC(C(=O)NCC(C2=CC=CO2)[NH+]2CCCCC2)C1	REAL300004633123	0	50	0.0	-60.05	374.25	8.53	-51.52
O=C([O-])C1=C(C(=O)NCC(C2=CC=CO2)[NH+]2CCCCC2)C=CS1	REAL300004633124	1	44	0.0	-70.35	354.75	8.93	-61.42
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CC1=C(C(=O)[O-])C=NC=C1C(=O)NCC(C1=CC=CO1)[NH+]1CCCCC1	REAL300004633126	1	49	0.0	-73.29	370.66	7.86	-65.43
CCCC(C(=O)[O-])C(=O)NCC(C1=CC=CO1)[NH+]1CCCCC1	REAL300004633127	0	49	0.0	-44.72	371.37	8.35	-36.37
CC1=CC(C(=O)[O-])=CC=C1C(=O)NCC(C1=CC=CO1)[NH+]1CCCCC1	REAL300004633128	0	50	0.0	-72.15	384.76	10.13	-62.02
O=C([O-])C1=CC=C(C(=O)NCC(C2=CC=CO2)[NH+]2CCCCC2)C(Cl)=C1	REAL300004633129	1	47	0.0	-72.27	377.56	9.63	-62.64
O=C([O-])C1CC2(C1)CC(C(=O)NCC(C1=CC=CO1)[NH+]1CCCCC1)C2	REAL300004633130	0	54	0.0	-73.72	409.33	10.35	-63.37
COC1=CC(C(=O)[O-])=NC(C(=O)NCC(C2=CC=CO2)[NH+]2CCCCC2)=C1	REAL300004633131	1	50	0.0	-56.27	396.41	7.06	-49.21
CN1C(C(=O)[O-])=CC=C1C(=O)NCC(C1=CC=CO1)[NH+]1CCCCC1	REAL300004633132	1	48	0.0	-64.72	371.60	8.56	-56.16
O=C([O-])C1(C(=O)NCC(C2=CC=CO2)[NH+]2CCCCC2)CC=CC1	REAL300004633133	0	48	0.0	-48.65	361.69	8.63	-40.02
O=C([O-])CCC1=CC=C(C(=O)NCC(C2=CC=CO2)[NH+]2CCCCC2)C=C1	REAL300004633134	0	53	0.0	-73.01	408.72	10.72	-62.29
CC1=NNC(C(=O)NCC(C2=CC=CO2)[NH+]2CCCCC2)=C1C(=O)[O-]	REAL300004633135	1	47	0.0	-71.68	364.13	7.30	-64.38
O=C([O-])CC1(CC(=O)NCC(C2=CC=CO2)[NH+]2CCCCC2)CC1	REAL300004633136	0	50	0.0	-59.77	377.09	8.82	-50.95
O=C([O-])C1C(F)(F)C12CC(C(=O)NCC(C1=CC=CO1)[NH+]1CCCCC1)C2	REAL300004633137	0	51	0.0	-71.02	399.16	9.63	-61.39
O=C([O-])C1=NC(C(=O)NCC(C2=CC=CO2)[NH+]2CCCCC2)=CS1	REAL300004633138	1	43	0.0	-48.83	354.75	6.28	-42.55
COC(C(=O)[O-])C(=O)NCC(C1=CC=CO1)[NH+]1CCCCC1	REAL300004633139	1	44	0.0	-49.95	340.82	6.84	-43.11
C[C@]1(C(=O)NCC(C2=CC=CO2)[NH+]2CCCCC2)C[C@H]1C(=O)[O-]	REAL300004633140	0	47	0.0	-48.69	361.11	8.21	-40.48
CC1=C(C(=O)NCC(C2=CC=CO2)[NH+]2CCCCC2)C=C(C(=O)[O-])S1	REAL300004633141	1	47	0.0	-60.84	377.84	9.31	-51.53
CC1=C(C(=O)[O-])C=CC(F)=C1C(=O)NCC(C1=CC=CO1)[NH+]1CCCCC1	REAL300004633142	1	50	0.0	-60.42	392.93	9.54	-50.88
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O=C([O-])C1=NC=CC=C1CCC(=O)NCC(C1=CC=CO1)[NH+]1CCCCC1	REAL300004633144	0	52	0.0	-67.65	398.64	8.59	-59.06
O=C([O-])C12CC(C(=O)NCC(C3=CC=CO3)[NH+]3CCCCC3)(C1)OC2	REAL300004633145	1	49	0.0	-64.17	378.21	7.10	-57.07
O=C(/C=C/C1=CC=C(C(=O)[O-])C=C1)NCC(C1=CC=CO1)[NH+]1CCCCC1	REAL300004633146	0	51	0.0	-78.14	399.59	10.32	-67.82
CC1CC1(C(=O)[O-])C(=O)NCC(C1=CC=CO1)[NH+]1CCCCC1	REAL300004633147	0	47	0.0	-45.23	357.53	8.59	-36.64
O=C([O-])C1(C(=O)NCC(C2=CC=CO2)[NH+]2CCCCC2)CC2(CCC2)C1	REAL300004633148	0	54	0.0	-45.00	396.25	9.84	-35.16
CN1N=CC(C(=O)[O-])=C1C(=O)NCC(C1=CC=CO1)[NH+]1CCCCC1	REAL300004633149	1	47	0.0	-61.71	371.08	6.55	-55.16
O=C([O-])C1=CSC2=C1NC(C(=O)NCC(C1=CC=CO1)[NH+]1CCCCC1)=C2	REAL300004633150	1	48	0.0	-57.65	390.30	8.15	-49.50
O=C([O-])C1=CC2=C(C=C(C(=O)NCC(C3=CC=CO3)[NH+]3CCCCC3)N2)S1	REAL300004633151	1	48	0.0	-74.55	390.49	8.28	-66.27
O=C([O-])C1=COC2=C1NC(C(=O)NCC(C1=CC=CO1)[NH+]1CCCCC1)=C2	REAL300004633152	1	48	0.0	-64.31	385.10	7.61	-56.70
CC1=C(C(=O)[O-])C=CC=C1C(=O)NCC(C1=CC=CO1)[NH+]1CCCCC1	REAL300004633153	0	50	0.0	-77.83	378.79	10.07	-67.76
O=C(C=CC1=CC=C(C(=O)[O-])N=C1)NCC(C1=CC=CO1)[NH+]1CCCCC1	REAL300004633154	0	50	0.0	-78.85	395.38	8.54	-70.31
C=C1CCC1(C(=O)[O-])C(=O)NCC(C1=CC=CO1)[NH+]1CCCCC1	REAL300004633155	0	48	0.0	-47.46	367.03	8.43	-39.03
O=C([O-])C1=CSC(C(=O)NCC(C2=CC=CO2)[NH+]2CCCCC2)=C1	REAL300004633156	1	44	0.0	-74.50	361.63	8.51	-65.99
O=C([O-])[C@H]1[C@@H]2CC[C@@H](O2)[C@H]1C(=O)NCC(C1=CC=CO1)[NH+]1CCCCC1	REAL300004633157	0	52	0.0	-64.79	388.77	7.77	-57.02
O=C([O-])C1=CC=CC2=C(C(=O)NCC(C3=CC=CO3)[NH+]3CCCCC3)C=CC=C12	REAL300004633158	0	53	0.0	-78.75	404.64	11.59	-67.16
CC(C)[C@]1(C(=O)NCC(C2=CC=CO2)[NH+]2CCCCC2)C[C@H]1C(=O)[O-]	REAL300004633159	0	53	0.0	-60.85	397.30	9.37	-51.48
CC1=CC(C(=O)[O-])=CC=C1CC(=O)NCC(C1=CC=CO1)[NH+]1CCCCC1	REAL300004633160	0	53	0.0	-85.40	409.95	10.62	-74.78
O=C([O-])C1=CSC(CC(=O)NCC(C2=CC=CO2)[NH+]2CCCCC2)=C1	REAL300004633161	0	47	0.0	-82.78	380.91	8.94	-73.84
O=C([O-])C1=CC=C(CC(=O)NCC(C2=CC=CO2)[NH+]2CCCCC2)C=C1F	REAL300004633162	0	50	0.0	-90.63	394.29	9.83	-80.80
CC1(C)[C@H](C(=O)[O-])[C@@H]1C(=O)NCC(C1=CC=CO1)[NH+]1CCCCC1	REAL300004633163	0	50	0.0	-54.72	375.03	9.03	-45.69
O=C([O-])C12CCC(C(=O)NCC(C3=CC=CO3)[NH+]3CCCCC3)(CC1)CC2	REAL300004633164	0	57	0.0	-73.67	412.00	10.40	-63.27
C[NH+](C)C(CNC(=O)C1=CC=C(C(=O)[O-])C=C1)C1=CC=CO1	REAL300004633165	1	40	0.0	-76.21	322.91	7.25	-68.96
C[NH+](C)C(CNC(=O)C1=CC=CC(OCC(=O)[O-])=C1)C1=CC=CO1	REAL300004633166	1	44	0.0	-80.60	358.01	7.91	-72.69
C[NH+](C)C(CNC(=O)C1=CC=CC(C(=O)[O-])=C1)C1=CC=CO1	REAL300004633167	1	40	0.0	-88.05	322.92	7.24	-80.81
C[NH+](C)C(CNC(=O)C1=CC=C(C(=O)[O-])S1)C1=CC=CO1	REAL300004633168	1	37	0.0	-66.12	321.23	6.82	-59.30
C[NH+](C)C(CNC(=O)C1=CC=CC(C(=O)[O-])=N1)C1=CC=CO1	REAL300004633169	1	39	0.0	-58.40	325.06	5.92	-52.48
CC(SC1=CC=CC=C1C(=O)NCC(C1=CC=CO1)[NH+](C)C)C(=O)[O-]	REAL300004633170	1	47	0.0	-77.87	382.32	9.46	-68.41
CCOC1=CC(C(=O)NCC(C2=CC=CO2)[NH+](C)C)=CC=C1OCC(=O)[O-]	REAL300004633171	1	51	0.0	-79.52	409.01	8.60	-70.92
C[NH+](C)C(CNC(=O)CCC1=CC=C(C(=O)[O-])C=C1)C1=CC=CO1	REAL300004633172	1	46	0.0	-79.60	373.29	9.11	-70.49
C[NH+](C)C(CNC(=O)C1=CC=NC(C(=O)[O-])=C1)C1=CC=CO1	REAL300004633173	1	39	0.0	-85.53	323.02	5.88	-79.65
C[NH+](C)C(CNC(=O)C=CC1=CC=C(C(=O)[O-])C=C1)C1=CC=CO1	REAL300004633174	1	44	0.0	-81.06	357.44	8.43	-72.63
C[NH+](C)C(CNC(=O)CNS(=O)(=O)C1=CC=C(C(=O)[O-])C=C1)C1=CC=CO1	REAL300004633175	1	48	0.0	-79.93	401.88	3.69	-76.24
C[NH+](C)C(CNC(=O)C1=CC(C(=O)[O-])=CC([N+](=O)[O-])=C1)C1=CC=CO1	REAL300004633176	1	42	0.0	-60.48	355.38	8.29	-52.19
C[NH+](C)C(CNC(=O)C1=CC(C(=O)[O-])=CC([N+](=O)[O-])=C1)C1=CC=CO1	REAL300004633177	1	42	0.0	-60.48	355.38	8.29	-52.19
CC1=C(C(=O)[O-])C=NN1C1=CC=C(C(=O)NCC(C2=CC=CO2)[NH+](C)C)C=C1	REAL300004633178	1	50	0.0	-84.46	397.92	8.81	-75.65
C[NH+](C)C(CNC(=O)C1=CC(C(=O)[O-])=NN1C1=CC=CC=C1)C1=CC=CO1	REAL300004633179	1	47	0.0	-75.09	385.30	8.64	-66.45
C[NH+](C)C(CNC(=O)CCC1=CC=CC=C1C(=O)[O-])C1=CC=CO1	REAL300004633180	1	46	0.0	-69.05	360.47	8.47	-60.58
CC1=CC(C(=O)NCC(C2=CC=CO2)[NH+](C)C)=CC(C)=C1OCC(=O)[O-]	REAL300004633181	1	50	0.0	-79.73	396.89	9.13	-70.60
C[NH+](C)C(CNC(=O)CC1=CC=CC(C(=O)[O-])=C1)C1=CC=CO1	REAL300004633182	1	43	0.0	-83.82	347.83	7.98	-75.84
C[NH+](C)C(CNC(=O)C1CCCC(C(=O)[O-])C1)C1=CC=CO1	REAL300004633183	1	46	0.0	-81.42	346.54	7.72	-73.70
C[NH+](C)C(CNC(=O)C1=CC=C(C(=O)[O-])N=C1)C1=CC=CO1	REAL300004633184	1	39	0.0	-74.90	317.67	5.52	-69.38
C[NH+](C)C(CNC(=O)C1=CC=C(C(=O)[O-])C=N1)C1=CC=CO1	REAL300004633185	1	39	0.0	-61.63	320.58	5.57	-56.06
C[NH+](C)C(CNC(=O)C1=CC=C(C(=O)[O-])C=C1F)C1=CC=CO1	REAL300004633186	1	40	0.0	-75.05	331.72	7.69	-67.36
C[NH+](C)C(CNC(=O)C1=CN=C(C(=O)[O-])C=N1)C1=CC=CO1	REAL300004633187	1	38	0.0	-66.43	319.90	4.05	-62.38
C[NH+](C)C(CNC(=O)[C@H]1CC[C@H](C(=O)[O-])CC1)C1=CC=CO1	REAL300004633188	1	46	0.0	-74.57	347.97	7.52	-67.05
C[NH+](C)C(CNC(=O)C1CCC(C(=O)[O-])CC1)C1=CC=CO1	REAL300004633189	1	46	0.0	-80.73	346.82	7.71	-73.02
C[NH+](C)C(CNC(=O)CC1=CC=C(C(=O)[O-])C=C1)C1=CC=CO1	REAL300004633190	1	43	0.0	-86.74	351.89	8.30	-78.44
C[NH+](C)C(CNC(=O)CN1C=C(C(=O)[O-])N=N1)C1=CC=CO1	REAL300004633191	1	39	0.0	-85.92	328.75	4.30	-81.62
CC1=NC(C(=O)NCC(C2=CC=CO2)[NH+](C)C)=CC=C1C(=O)[O-]	REAL300004633192	1	42	0.0	-63.55	339.96	6.43	-57.12
C[NH+](C)C(CNC(=O)C1=CC(Br)=CC(C(=O)[O-])=C1)C1=CC=CO1	REAL300004633193	1	40	0.0	-76.96	348.50	8.22	-68.74
C[NH+](C)C(CNC(=O)C1=CC=C(C(=O)[O-])C=C1)C1=CC=CO1	REAL300004633194	1	40	0.0	-76.21	322.91	7.25	-68.96
C[NH+](C)C(CNC(=O)C1=CC=CC(CC(=O)[O-])=C1)C1=CC=CO1	REAL300004633195	1	43	0.0	-77.28	349.13	8.40	-68.88
C[NH+](C)C(CNC(=O)C1=CC=CC=C1C1=CC=CC=C1C(=O)[O-])C1=CC=CO1	REAL300004633196	1	50	0.0	-71.57	393.09	10.98	-60.59
C[NH+](C)C(CNC(=O)C1=C(CC(=O)[O-])OC=C1)C1=CC=CO1	REAL300004633197	1	40	0.0	-75.29	329.37	6.56	-68.73
CC1=COC(CC(=O)[O-])=C1C(=O)NCC(C1=CC=CO1)[NH+](C)C	REAL300004633198	1	43	0.0	-75.66	356.51	7.15	-68.51
C[NH+](C)C(CNC(=O)C1=CC(C(=O)[O-])=CC=N1)C1=CC=CO1	REAL300004633199	1	39	0.0	-71.91	324.81	5.90	-66.01
C[NH+](C)C(CNC(=O)CC1CCC(C(=O)[O-])CC1)C1=CC=CO1	REAL300004633200	1	49	0.0	-80.98	372.04	8.55	-72.43
C[NH+](C)C(CNC(=O)C12CCC(C(=O)[O-])(CC1)C2)C1=CC=CO1	REAL300004633201	1	47	0.0	-86.41	357.09	7.61	-78.80
C[NH+](C)C(CNC(=O)C12CCC(C(=O)[O-])(CC1)CC2)C1=CC=CO1	REAL300004633202	1	50	0.0	-79.14	366.72	8.13	-71.01
C[NH+](C)C(CNC(=O)C1=CC=NC2=C(C(=O)[O-])C=NN21)C1=CC=CO1	REAL300004633203	1	42	0.0	-74.00	348.92	6.92	-67.08
C[NH+](C)C(CNC(=O)C1=C(CC(=O)[O-])C2=CC=CC=C2N1)C1=CC=CO1	REAL300004633204	1	47	0.0	-82.06	379.35	8.34	-73.72
C[NH+](C)C(CNC(=O)CC1CCCC2=CC=C(C(=O)[O-])C=C21)C1=CC=CO1	REAL300004633205	1	53	0.0	-72.42	401.76	10.17	-62.25
CC1=C(C(=O)NCC(C2=CC=CO2)[NH+](C)C)C=C(C(=O)[O-])O1	REAL300004633206	1	40	0.0	-63.76	326.28	6.38	-57.38
CC1=C(C(=O)[O-])OC(C(=O)NCC(C2=CC=CO2)[NH+](C)C)=C1	REAL300004633207	1	40	0.0	-56.66	327.53	6.28	-50.38
C[NH+](C)C(CNC(=O)CN1C=C(C(=O)[O-])C=N1)C1=CC=CO1	REAL300004633208	1	40	0.0	-86.24	329.67	5.39	-80.85
C[NH+](C)C(CNC(=O)C1=CC=C(C=CC(=O)[O-])O1)C1=CC=CO1	REAL300004633209	1	41	0.0	-65.57	346.77	7.20	-58.37
C[NH+](C)C(CNC(=O)C1(C(=O)[O-])CC2(CCC2)C1)C1=CC=CO1	REAL300004633210	1	47	0.0	-42.76	352.93	7.99	-34.77
C[NH+](C)C(CNC(=O)C1=CC=C(OCC(=O)[O-])C=C1)C1=CC=CO1	REAL300004633211	1	44	0.0	-76.81	353.93	7.53	-69.28
C[NH+](C)C(CNC(=O)C1CC(C(=O)[O-])=NN1C1=CC=CC=C1)C1=CC=CO1	REAL300004633212	1	49	0.0	-80.98	391.33	7.88	-73.10
C[NH+](C)C(CNC(=O)CCSCC(=O)[O-])C1=CC=CO1	REAL300004633213	1	40	0.0	-72.66	333.00	6.50	-66.16
C[NH+](C)C(CNC(=O)C1=CC=C(C(=O)[O-])C=N1)C1=CC=CO1	REAL300004633214	1	39	0.0	-61.63	320.58	5.57	-56.06
CN1N=C(C(=O)[O-])C=C1C(=O)NCC(C1=CC=CO1)[NH+](C)C	REAL300004633215	1	40	0.0	-85.25	330.22	5.07	-80.18
C[C@@H]1C[C@H](C(=O)NCC(C2=CC=CO2)[NH+](C)C)O[C@H]1C(=O)[O-]	REAL300004633216	1	44	0.0	-81.22	349.27	7.15	-74.07
C[NH+](C)C(CNC(=O)C1=CC=C(CC(=O)[O-])C=C1)C1=CC=CO1	REAL300004633217	1	43	0.0	-73.03	345.11	8.02	-65.01
C[NH+](C)C(CNC(=O)C1=CC=C(C=CC(=O)[O-])C=C1)C1=CC=CO1	REAL300004633218	1	44	0.0	-78.50	355.00	8.54	-69.96
C[NH+](C)C(CNC(=O)C=CC1=CC(C(=O)[O-])=CO1)C1=CC=CO1	REAL300004633219	1	41	0.0	-76.71	341.99	6.69	-70.02
C[NH+](C)C(CNC(=O)C1=CC=CC=C1CCC(=O)[O-])C1=CC=CO1	REAL300004633220	1	46	0.0	-77.55	361.31	9.18	-68.37
C[NH+](C)C(CNC(=O)COCC1=C(C(=O)[O-])N=CO1)C1=CC=CO1	REAL300004633221	1	43	0.0	-82.51	355.95	3.05	-79.46
C[NH+](C)C(CNC(=O)C=CC1=CC=C(C(=O)[O-])O1)C1=CC=CO1	REAL300004633222	1	41	0.0	-69.06	343.53	7.05	-62.01
CC1=CC=C(C(=O)NCC(C2=CC=CO2)[NH+](C)C)C=C1C(=O)[O-]	REAL300004633223	1	43	0.0	-82.30	342.88	8.15	-74.15
C[NH+](C)C(CNC(=O)C1=CN=CC(C(=O)[O-])=C1)C1=CC=CO1	REAL300004633224	1	39	0.0	-76.28	322.39	5.82	-70.46
CC1=NC=C(C(=O)[O-])C=C1C(=O)NCC(C1=CC=CO1)[NH+](C)C	REAL300004633225	1	42	0.0	-60.29	338.08	6.51	-53.78
C[NH+](C)C(CNC(=O)CN1C=CC(C(=O)[O-])=N1)C1=CC=CO1	REAL300004633226	1	40	0.0	-96.62	329.00	5.42	-91.20
C[NH+](C)C(CNC(=O)CCCN1C=CC(C(=O)[O-])=N1)C1=CC=CO1	REAL300004633227	1	46	0.0	-97.70	372.85	6.85	-90.85
C[NH+](C)C(CNC(=O)[C@H]1CC[C@@H](CCC(=O)[O-])O1)C1=CC=CO1	REAL300004633228	1	47	0.0	-82.60	370.96	7.53	-75.07
C[NH+](C)C(CNC(=O)CC[C@@H]1C[C@H](C(=O)[O-])CO1)C1=CC=CO1	REAL300004633229	1	47	0.0	-72.68	369.74	6.44	-66.24
CC1=C(C(=O)NCC(C2=CC=CO2)[NH+](C)C)OC(C(=O)[O-])=C1	REAL300004633230	1	40	0.0	-56.69	327.37	6.35	-50.34
C[NH+](C)C(CNC(=O)[C@@H]1C2C=CC(CC2)[C@@H]1C(=O)[O-])C1=CC=CO1	REAL300004633231	1	48	0.0	-34.70	350.02	8.99	-25.71
C[NH+](C)C(CNC(=O)[C@H]1CCCC[C@H]1C(=O)[O-])C1=CC=CO1	REAL300004633232	1	46	0.0	-77.94	342.96	8.18	-69.76
CN(C)C(CNC(=O)C[N@@H+]1CCCC(C(=O)[O-])C1)C1=CC=CO1	REAL300004633233	0	48	0.0	-48.97	358.85	5.26	-43.71
CN(C)C(CNC(=O)C[N@H+]1CCCC(C(=O)[O-])C1)C1=CC=CO1	REAL300004633233	1	48	0.0	-49.52	363.77	4.90	-44.62
C[NH+](C)C(CNC(=O)C1(C(=O)[O-])CC1C1=CC=CC=C1)C1=CC=CO1	REAL300004633234	1	47	0.0	-41.74	362.84	9.07	-32.67
C[NH+](C)C(CNC(=O)C1=C(CC(=O)[O-])C2=CC=CC=C2N1)C1=CC=CO1	REAL300004633235	1	47	0.0	-82.06	379.35	8.34	-73.72
C[NH+](C)C(CNC(=O)CN1C=C(C(=O)[O-])C2=CC=CC=C21)C1=CC=CO1	REAL300004633236	1	47	0.0	-91.41	384.95	9.76	-81.65
C[NH+](C)C(CNC(=O)C1CC2(CC2C(=O)[O-])C1)C1=CC=CO1	REAL300004633237	1	44	0.0	-78.76	345.20	8.77	-69.99
CC(C)[C@@]1(C(=O)[O-])C[C@@H]1C(=O)NCC(C1=CC=CO1)[NH+](C)C	REAL300004633238	1	46	0.0	-81.09	353.44	8.46	-72.63
CC1=CC=C(C(=O)[O-])C=C1C(=O)NCC(C1=CC=CO1)[NH+](C)C	REAL300004633239	1	43	0.0	-60.63	342.98	8.31	-52.32
C[NH+](C)C(CNC(=O)C1=C(C(=O)[O-])SC=C1)C1=CC=CO1	REAL300004633240	1	37	0.0	-73.79	313.09	7.03	-66.76
CC1=C(C(=O)[O-])C=NC=C1C(=O)NCC(C1=CC=CO1)[NH+](C)C	REAL300004633241	1	42	0.0	-74.01	332.55	6.41	-67.60
CC1=CC(C(=O)[O-])=CC=C1C(=O)NCC(C1=CC=CO1)[NH+](C)C	REAL300004633242	1	43	0.0	-74.01	342.08	8.34	-65.67
C[NH+](C)C(CNC(=O)C1=CC=C(C(=O)[O-])C=C1Cl)C1=CC=CO1	REAL300004633243	1	40	0.0	-73.73	339.69	8.12	-65.61
C[NH+](C)C(CNC(=O)C1CC2(CC(C(=O)[O-])C2)C1)C1=CC=CO1	REAL300004633244	1	47	0.0	-77.49	368.17	8.48	-69.01
COC1=CC(C(=O)[O-])=NC(C(=O)NCC(C2=CC=CO2)[NH+](C)C)=C1	REAL300004633245	1	43	0.0	-50.68	351.00	4.82	-45.86
CN1C(C(=O)[O-])=CC=C1C(=O)NCC(C1=CC=CO1)[NH+](C)C	REAL300004633246	1	41	0.0	-68.93	330.74	6.66	-62.27
C[NH+](C)C(CNC(=O)C1=CC=C(CCC(=O)[O-])C=C1)C1=CC=CO1	REAL300004633247	1	46	0.0	-76.35	366.51	8.83	-67.52
C[NH+](C)C(CNC(=O)C1CC2(C1)C(C(=O)[O-])C2(F)F)C1=CC=CO1	REAL300004633249	1	44	0.0	-75.34	361.30	8.11	-67.23
C[NH+](C)C(CNC(=O)C1=CSC(C(=O)[O-])=N1)C1=CC=CO1	REAL300004633250	1	36	0.0	-56.88	316.86	4.78	-52.10
CC1=C(C(=O)NCC(C2=CC=CO2)[NH+](C)C)C=C(C(=O)[O-])S1	REAL300004633251	1	40	0.0	-62.35	337.64	7.47	-54.88
C[NH+](C)C(CNC(=O)C1=CC2=C(SC(C(=O)[O-])=C2)S1)C1=CC=CO1	REAL300004633252	1	40	0.0	-76.32	357.02	8.20	-68.12
COC1=CC(C(=O)[O-])=C(Cl)C(C(=O)NCC(C2=CC=CO2)[NH+](C)C)=C1	REAL300004633253	1	44	0.0	-79.90	360.86	6.93	-72.97
CC1=C(C(=O)[O-])C=CC(F)=C1C(=O)NCC(C1=CC=CO1)[NH+](C)C	REAL300004633254	1	43	0.0	-67.20	354.93	8.05	-59.15
C[NH+](C)C(CNC(=O)C1=CC2=C(C(=O)[O-])C=CC=C2S1)C1=CC=CO1	REAL300004633255	1	43	0.0	-82.38	362.37	8.91	-73.47
C[NH+](C)C(CNC(=O)CCC1=CC=CN=C1C(=O)[O-])C1=CC=CO1	REAL300004633256	1	45	0.0	-77.06	360.49	7.07	-69.99
C[NH+](C)C(CNC(=O)C12CC(C(=O)[O-])(C1)CO2)C1=CC=CO1	REAL300004633257	1	42	0.0	-66.70	333.01	4.82	-61.88
C[NH+](C)C(CNC(=O)/C=C/C1=CC=C(C(=O)[O-])C=C1)C1=CC=CO1	REAL300004633258	1	44	0.0	-78.62	361.46	8.82	-69.80
C[NH+](C)C(CNC(=O)C1(C(=O)[O-])CC2(CCC2)C1)C1=CC=CO1	REAL300004633259	1	47	0.0	-42.76	352.93	7.99	-34.77
CN1N=CC(C(=O)[O-])=C1C(=O)NCC(C1=CC=CO1)[NH+](C)C	REAL300004633260	1	40	0.0	-74.08	332.92	5.03	-69.05
C[NH+](C)C(CNC(=O)C1=CC2=C(N1)C(C(=O)[O-])=CS2)C1=CC=CO1	REAL300004633261	1	41	0.0	-63.40	352.11	6.65	-56.75
C[NH+](C)C(CNC(=O)C1=CC2=C(C=C(C(=O)[O-])S2)N1)C1=CC=CO1	REAL300004633262	1	41	0.0	-76.02	352.30	6.79	-69.23
C[NH+](C)C(CNC(=O)C1=CC2=C(N1)C(C(=O)[O-])=CO2)C1=CC=CO1	REAL300004633263	1	41	0.0	-65.44	343.47	5.79	-59.65
CC1=C(C(=O)[O-])C=CC=C1C(=O)NCC(C1=CC=CO1)[NH+](C)C	REAL300004633264	1	43	0.0	-81.60	336.87	8.19	-73.41
C[NH+](C)C(CNC(=O)C=CC1=CC=C(C(=O)[O-])N=C1)C1=CC=CO1	REAL300004633265	1	43	0.0	-80.66	357.52	7.03	-73.63
C[NH+](C)C(CNC(=O)C1=CC(C(=O)[O-])=CS1)C1=CC=CO1	REAL300004633266	1	37	0.0	-78.91	320.42	6.64	-72.27
C[NH+](C)C(CNC(=O)[C@@H]1[C@H]2CC[C@H](O2)[C@@H]1C(=O)[O-])C1=CC=CO1	REAL300004633267	1	45	0.0	-68.97	346.89	6.10	-62.87
C[NH+](C)C(CNC(=O)C1=CC=CC2=C(C(=O)[O-])C=CC=C12)C1=CC=CO1	REAL300004633268	1	46	0.0	-82.00	362.79	9.69	-72.31
CC(C)[C@]1(C(=O)NCC(C2=CC=CO2)[NH+](C)C)C[C@H]1C(=O)[O-]	REAL300004633269	1	46	0.0	-56.96	358.22	7.14	-49.82
CC1=CC(C(=O)[O-])=CC=C1CC(=O)NCC(C1=CC=CO1)[NH+](C)C	REAL300004633270	1	46	0.0	-91.71	364.30	8.39	-83.32
C[NH+](C)C(CNC(=O)CC1=CC(C(=O)[O-])=CS1)C1=CC=CO1	REAL300004633271	1	40	0.0	-83.61	343.15	7.46	-76.15
C[NH+](C)C(CNC(=O)CC1=CC=C(C(=O)[O-])C(F)=C1)C1=CC=CO1	REAL300004633272	1	43	0.0	-92.97	352.37	8.01	-84.96
C[NH+](C)C(CNC(=O)C1=C2CCCCC2=C(C(=O)[O-])S1)C1=CC=CO1	REAL300004633273	1	47	0.0	-67.22	376.20	9.17	-58.05
C[NH+](C)C(CNC(=O)C12CCC(C(=O)[O-])(CC1)CC2)C1=CC=CO1	REAL300004633274	1	50	0.0	-79.14	366.72	8.13	-71.01
O=C([O-])C1=CC=C(C(=O)NCC2([NH+]3CCOCC3)CCCCC2)C=C1	REAL300004633314	1	51	0.0	-75.09	361.43	8.40	-66.69
O=C([O-])COC1=CC=CC(C(=O)NCC2([NH+]3CCOCC3)CCCCC2)=C1	REAL300004633315	1	55	0.0	-81.51	395.93	7.86	-73.65
O=C([O-])C1=CC=CC(C(=O)NCC2([NH+]3CCOCC3)CCCCC2)=C1	REAL300004633316	1	51	0.0	-83.96	364.86	7.59	-76.37
O=C([O-])C1=CC=C(C(=O)NCC2([NH+]3CCOCC3)CCCCC2)S1	REAL300004633317	1	48	0.0	-63.54	358.80	6.72	-56.82
O=C([O-])C1=CC=CC(C(=O)NCC2([NH+]3CCOCC3)CCCCC2)=N1	REAL300004633318	1	50	0.0	-52.45	362.97	5.87	-46.58
O=C([O-])C1=CC=C(CCC(=O)NCC2([NH+]3CCOCC3)CCCCC2)C=C1	REAL300004633319	0	57	0.0	-78.10	410.91	9.08	-69.02
O=C([O-])C1=CC(C(=O)NCC2([NH+]3CCOCC3)CCCCC2)=CC=N1	REAL300004633320	1	50	0.0	-86.61	360.94	5.82	-80.79
O=C(C=CC1=CC=C(C(=O)[O-])C=C1)NCC1([NH+]2CCOCC2)CCCCC1	REAL300004633321	0	55	0.0	-78.16	399.37	8.77	-69.39
O=C([O-])C1=CC(C(=O)NCC2([NH+]3CCOCC3)CCCCC2)=CC([N+](=O)[O-])=C1	REAL300004633322	1	53	0.0	-75.31	393.01	8.24	-67.07
O=C([O-])C1=CC(C(=O)NCC2([NH+]3CCOCC3)CCCCC2)=CC([N+](=O)[O-])=C1	REAL300004633323	1	53	0.0	-75.31	393.01	8.24	-67.07
O=C([O-])C1=CC=C(C(=O)NCC2([NH+]3CCOCC3)CCCCC2)O1	REAL300004633324	1	48	0.0	-56.06	351.29	6.00	-50.06
O=C([O-])C1=CC=CC=C1CCC(=O)NCC1([NH+]2CCOCC2)CCCCC1	REAL300004633325	0	57	0.0	-67.75	402.02	8.83	-58.92
O=C([O-])C1=CC(CC(=O)NCC2([NH+]3CCOCC3)CCCCC2)=CC=C1	REAL300004633326	0	54	0.0	-80.34	389.53	8.27	-72.07
O=C([O-])C1(C(=O)NCC2([NH+]3CCOCC3)CCCCC2)CC1	REAL300004633327	1	48	0.0	-40.96	337.49	6.16	-34.80
O=C([O-])C1(C(=O)NCC2([NH+]3CCOCC3)CCCCC2)CC1	REAL300004633328	1	48	0.0	-40.96	337.49	6.16	-34.80
O=C([O-])C1CCCC(C(=O)NCC2([NH+]3CCOCC3)CCCCC2)C1	REAL300004633329	1	57	0.0	-82.49	383.92	7.64	-74.85
O=C([O-])C1=CC=C(C(=O)NCC2([NH+]3CCOCC3)CCCCC2)C=N1	REAL300004633330	1	50	0.0	-71.95	360.73	5.81	-66.14
O=C([O-])C1=CC=C(C(=O)NCC2([NH+]3CCOCC3)CCCCC2)N=C1	REAL300004633331	1	50	0.0	-60.87	361.91	5.85	-55.02
CC(C)(CC(=O)[O-])CC(=O)NCC1([NH+]2CCOCC2)CCCCC1	REAL300004633332	0	56	0.0	-71.85	374.00	7.01	-64.84
O=C([O-])C1=CC=C(C(=O)NCC2([NH+]3CCOCC3)CCCCC2)C(F)=C1	REAL300004633333	1	51	0.0	-74.35	369.02	7.64	-66.71
O=C([O-])C1=CN=C(C(=O)NCC2([NH+]3CCOCC3)CCCCC2)C=N1	REAL300004633334	1	49	0.0	-63.46	357.84	4.00	-59.46
O=C([O-])[C@H]1CC[C@H](C(=O)NCC2([NH+]3CCOCC3)CCCCC2)CC1	REAL300004633335	1	57	0.0	-74.59	385.88	8.46	-66.13
O=C([O-])C1CCC(C(=O)NCC2([NH+]3CCOCC3)CCCCC2)CC1	REAL300004633336	1	57	0.0	-74.76	386.50	8.60	-66.16
O=C([O-])C1=CC=C(CC(=O)NCC2([NH+]3CCOCC3)CCCCC2)C=C1	REAL300004633337	0	54	0.0	-86.84	389.51	8.27	-78.57
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COC1=CC=C(C(CNC(=O)C2=CC=C(C(=O)[O-])S2)[NH+]2CCCCC2)C=C1	REAL300004633445	0	51	0.0	-70.03	409.88	9.42	-60.61
COC1=CC=C(C(CNC(=O)C2=CC=CC(C(=O)[O-])=N2)[NH+]2CCCCC2)C=C1	REAL300004633446	0	53	0.0	-65.51	413.28	8.50	-57.01
COC1=CC=C(C(CNC(=O)C2=CC=NC(C(=O)[O-])=C2)[NH+]2CCCCC2)C=C1	REAL300004633447	0	53	0.0	-86.02	411.14	8.47	-77.55
COC1=CC=C(C(CNC(=O)C2=CC=C(C(=O)[O-])O2)[NH+]2CCCCC2)C=C1	REAL300004633448	0	51	0.0	-65.90	401.60	8.62	-57.28
COC1=CC=C(C(CNC(=O)CC2=CC=CC(C(=O)[O-])=C2)[NH+]2CCCCC2)C=C1	REAL300004633449	0	57	0.0	-84.31	440.20	10.93	-73.38
COC1=CC=C(C(CNC(=O)C2(C(=O)[O-])CC2)[NH+]2CCCCC2)C=C1	REAL300004633450	0	51	0.0	-57.26	390.99	8.57	-48.69
COC1=CC=C(C(CNC(=O)C2(C(=O)[O-])CC2)[NH+]2CCCCC2)C=C1	REAL300004633451	0	51	0.0	-57.26	390.99	8.57	-48.69
COC1=CC=C(C(CNC(=O)C2CCCC(C(=O)[O-])C2)[NH+]2CCCCC2)C=C1	REAL300004633452	0	60	0.0	-85.21	427.97	9.95	-75.26
COC1=CC=C(C(CNC(=O)C2=CC=C(C(=O)[O-])N=C2)[NH+]2CCCCC2)C=C1	REAL300004633453	0	53	0.0	-74.52	404.25	8.09	-66.43
COC1=CC=C(C(CNC(=O)C2=CC=C(C(=O)[O-])C=N2)[NH+]2CCCCC2)C=C1	REAL300004633454	0	53	0.0	-67.40	412.99	8.52	-58.88
COC1=CC=C(C(CNC(=O)CC(C)(C)CC(=O)[O-])[NH+]2CCCCC2)C=C1	REAL300004633455	0	59	0.0	-74.05	417.54	9.30	-64.75
COC1=CC=C(C(CNC(=O)C2=CN=C(C(=O)[O-])C=N2)[NH+]2CCCCC2)C=C1	REAL300004633456	0	52	0.0	-69.69	408.03	6.65	-63.04
COC1=CC=C(C(CNC(=O)[C@H]2CC[C@H](C(=O)[O-])CC2)[NH+]2CCCCC2)C=C1	REAL300004633457	0	60	0.0	-74.78	439.94	11.42	-63.36
COC1=CC=C(C(CNC(=O)C2CCC(C(=O)[O-])CC2)[NH+]2CCCCC2)C=C1	REAL300004633458	0	60	0.0	-74.83	438.13	11.26	-63.57
COC1=CC=C(C(CNC(=O)CC2=CC=C(C(=O)[O-])C=C2)[NH+]2CCCCC2)C=C1	REAL300004633459	0	57	0.0	-89.03	438.97	11.81	-77.22
COC1=CC=C(C(CNC(=O)CN2C=C(C(=O)[O-])N=N2)[NH+]2CCCCC2)C=C1	REAL300004633460	0	53	0.0	-89.83	414.93	7.72	-82.11
COC1=CC=C(C(CNC(=O)C2=CC=C(C(=O)[O-])C(C)=N2)[NH+]2CCCCC2)C=C1	REAL300004633461	0	56	0.0	-66.79	428.74	9.04	-57.75
COC1=CC=C(C(CNC(=O)C2=CC=C(C(=O)[O-])C=C2)[NH+]2CCCCC2)C=C1	REAL300004633462	0	54	0.0	-75.14	413.11	11.08	-64.06
COC1=CC=C(C(CNC(=O)[C@H]2CC[C@@H](C(=O)[O-])C2)[NH+]2CCCCC2)C=C1	REAL300004633463	0	57	0.0	-81.30	421.57	10.62	-70.68
COC1=CC=C(C(CNC(=O)C2=CC=CC(CC(=O)[O-])=C2)[NH+]2CCCCC2)C=C1	REAL300004633464	0	57	0.0	-79.32	430.56	10.64	-68.68
COC1=CC=C(C(CNC(=O)C2=C(CC(=O)[O-])OC=C2)[NH+]2CCCCC2)C=C1	REAL300004633465	0	54	0.0	-72.98	417.95	9.17	-63.81
COC1=CC=C(C(CNC(=O)C2=CC(C(=O)[O-])=CC=N2)[NH+]2CCCCC2)C=C1	REAL300004633466	0	53	0.0	-71.60	412.76	8.51	-63.09
COC1=CC=C(C(CNC(=O)C23CC(C(=O)[O-])(C2)C3)[NH+]2CCCCC2)C=C1	REAL300004633467	0	55	0.0	-74.15	418.76	9.83	-64.32
COC1=CC=C(C(CNC(=O)C2(C(=O)[O-])CCC2)[NH+]2CCCCC2)C=C1	REAL300004633468	0	54	0.0	-56.86	402.31	9.24	-47.62
COC1=CC=C(C(CNC(=O)C(C)(C)C(=O)[O-])[NH+]2CCCCC2)C=C1	REAL300004633469	0	53	0.0	-74.91	388.13	9.13	-65.78
COC1=CC=C(C(CNC(=O)CC(C)(C)CC(=O)[O-])[NH+]2CCCCC2)C=C1	REAL300004633470	0	59	0.0	-74.05	417.54	9.30	-64.75
COC1=CC=C(C(CNC(=O)CCCC(=O)[O-])[NH+]2CCCCC2)C=C1	REAL300004633471	0	53	0.0	-76.57	395.18	8.47	-68.10
COC1=CC=C(C(CNC(=O)CC(C)CC(=O)[O-])[NH+]2CCCCC2)C=C1	REAL300004633472	0	56	0.0	-75.59	407.78	8.92	-66.67
COC1=CC=C(C(CNC(=O)C2=NOC(C(=O)[O-])=C2)[NH+]2CCCCC2)C=C1	REAL300004633473	0	50	0.0	-60.17	389.25	7.44	-52.73
COC1=CC=C(C(CNC(=O)C2(C(=O)[O-])CCCC2)[NH+]2CCCCC2)C=C1	REAL300004633474	0	57	0.0	-54.21	419.32	9.89	-44.32
COC1=CC=C(C(CNC(=O)C2=C(C)OC(C(=O)[O-])=C2)[NH+]2CCCCC2)C=C1	REAL300004633475	0	54	0.0	-69.88	418.30	9.36	-60.52
COC1=CC=C(C(CNC(=O)C2=CC(C)=C(C(=O)[O-])O2)[NH+]2CCCCC2)C=C1	REAL300004633476	0	54	0.0	-66.30	419.94	9.23	-57.07
COC1=CC=C(C(CNC(=O)CN2C=C(C(=O)[O-])C=N2)[NH+]2CCCCC2)C=C1	REAL300004633477	0	54	0.0	-84.91	419.85	9.21	-75.70
COC1=CC=C(C(CNC(=O)C2=CC=C(C=CC(=O)[O-])O2)[NH+]2CCCCC2)C=C1	REAL300004633478	0	55	0.0	-70.54	434.71	9.81	-60.73
COC1=CC=C(C(CNC(=O)CCSCC(=O)[O-])[NH+]2CCCCC2)C=C1	REAL300004633479	0	54	0.0	-72.53	418.21	9.06	-63.47
COC1=CC=C(C(CNC(=O)C2=CC=C(C(=O)[O-])C=N2)[NH+]2CCCCC2)C=C1	REAL300004633480	0	53	0.0	-67.40	412.99	8.52	-58.88
COC1=CC=C(C(CNC(=O)COCC(=O)[O-])[NH+]2CCCCC2)C=C1	REAL300004633481	0	51	0.0	-78.23	387.31	7.72	-70.51
COC1=CC=C(C(CNC(=O)C2=CC(C(=O)[O-])=NN2C)[NH+]2CCCCC2)C=C1	REAL300004633482	0	54	0.0	-85.34	415.76	8.16	-77.18
COC1=CC=C(C(CNC(=O)[C@H]2C[C@@H](C)[C@H](C(=O)[O-])O2)[NH+]2CCCCC2)C=C1	REAL300004633483	0	58	0.0	-78.85	437.78	9.76	-69.09
COC1=CC=C(C(CNC(=O)C(C)(C)CCC(=O)[O-])[NH+]2CCCCC2)C=C1	REAL300004633484	0	59	0.0	-79.65	426.34	9.43	-70.22
COC1=CC=C(C(CNC(=O)C2=CC=C(CC(=O)[O-])C=C2)[NH+]2CCCCC2)C=C1	REAL300004633485	0	57	0.0	-70.59	435.30	11.85	-58.74
COC1=CC=C(C(CNC(=O)C=CC2=CC(C(=O)[O-])=CO2)[NH+]2CCCCC2)C=C1	REAL300004633486	0	55	0.0	-75.93	433.38	10.57	-65.36
COC1=CC=C(C(CNC(=O)C=CC2=CC=C(C(=O)[O-])O2)[NH+]2CCCCC2)C=C1	REAL300004633487	0	55	0.0	-69.09	433.71	10.88	-58.21
COC1=CC=C(C(CNC(=O)[C@H]2CC[C@@H](C(=O)[O-])C2)[NH+]2CCCCC2)C=C1	REAL300004633488	0	57	0.0	-81.30	421.57	10.62	-70.68
COC1=CC=C(C(CNC(=O)C2=CC=C(C)C(C(=O)[O-])=C2)[NH+]2CCCCC2)C=C1	REAL300004633489	0	57	0.0	-84.35	435.42	10.87	-73.48
COC1=CC=C(C(CNC(=O)C2=CN=CC(C(=O)[O-])=C2)[NH+]2CCCCC2)C=C1	REAL300004633490	0	53	0.0	-77.26	408.28	9.28	-67.98
COC1=CC=C(C(CNC(=O)C2=CC(C(=O)[O-])=CN=C2C)[NH+]2CCCCC2)C=C1	REAL300004633491	0	56	0.0	-65.51	426.45	9.13	-56.38
COC1=CC=C(C(CNC(=O)CN2C=CC(C(=O)[O-])=N2)[NH+]2CCCCC2)C=C1	REAL300004633492	0	54	0.0	-96.96	419.18	9.23	-87.73
COC1=CC=C(C(CNC(=O)[C@H]2CC[C@H]2C(=O)[O-])[NH+]2CCCCC2)C=C1	REAL300004633493	0	54	0.0	-71.59	402.45	9.23	-62.36
COC1=CC=C(C(CNC(=O)[C@H]2CC[C@H]2C(=O)[O-])[NH+]2CCCCC2)C=C1	REAL300004633494	0	54	0.0	-71.59	402.45	9.23	-62.36
COC1=CC=C(C(CNC(=O)[C@H]2C[C@H]2C(=O)[O-])[NH+]2CCCCC2)C=C1	REAL300004633495	0	51	0.0	-50.92	387.14	9.52	-41.40
COC1=CC=C(C(CNC(=O)C2=C(C)C=C(C(=O)[O-])O2)[NH+]2CCCCC2)C=C1	REAL300004633496	0	54	0.0	-66.59	419.83	9.33	-57.26
CCC(C(=O)[O-])C(=O)NCC(C1=CC=C(OC)C=C1)[NH+]1CCCCC1	REAL300004633497	0	53	0.0	-50.10	393.16	8.32	-41.78
COC1=CC=C(C(CNC(=O)C(C(=O)[O-])C(C)C)[NH+]2CCCCC2)C=C1	REAL300004633498	0	56	0.0	-45.62	401.59	8.95	-36.67
COC1=CC=C(C(CNC(=O)[C@H]2CCCC[C@H]2C(=O)[O-])[NH+]2CCCCC2)C=C1	REAL300004633499	0	60	0.0	-72.71	428.55	10.98	-61.73
COC1=CC=C(C(CNC(=O)[C@@H]2C[C@H]2C(=O)[O-])[NH+]2CCCCC2)C=C1	REAL300004633500	0	51	0.0	-69.08	390.69	9.65	-59.43
COC1=CC=C(C(CNC(=O)C2CC3(CC3C(=O)[O-])C2)[NH+]2CCCCC2)C=C1	REAL300004633501	0	58	0.0	-76.15	434.19	11.40	-64.75
COC1=CC=C(C(CNC(=O)[C@H]2C[C@@H](C(=O)[O-])C2)[NH+]2CCCCC2)C=C1	REAL300004633502	0	54	0.0	-72.82	407.21	9.23	-63.59
COC1=CC=C(C(CNC(=O)[C@H]2C[C@]2(C(=O)[O-])C(C)C)[NH+]2CCCCC2)C=C1	REAL300004633503	0	60	0.0	-75.65	445.19	11.25	-64.40
COC1=CC=C(C(CNC(=O)C2=CC(C(=O)[O-])=CC=C2C)[NH+]2CCCCC2)C=C1	REAL300004633504	0	57	0.0	-67.19	431.68	10.92	-56.27
COC1=CC=C(C(CNC(=O)C2CC(C)(C(=O)[O-])C2)[NH+]2CCCCC2)C=C1	REAL300004633505	0	57	0.0	-64.54	423.47	10.53	-54.01
COC1=CC=C(C(CNC(=O)C2=C(C(=O)[O-])SC=C2)[NH+]2CCCCC2)C=C1	REAL300004633506	0	51	0.0	-73.96	398.06	9.69	-64.27
COC1=CC=C(C(CNC(=O)C2=CC(C(=O)[O-])=NN2)[NH+]2CCCCC2)C=C1	REAL300004633507	0	51	0.0	-81.12	399.45	6.67	-74.45
COC1=CC=C(C(CNC(=O)C2=CN=CC(C(=O)[O-])=C2C)[NH+]2CCCCC2)C=C1	REAL300004633508	0	56	0.0	-75.12	420.94	9.03	-66.09
CCCC(C(=O)[O-])C(=O)NCC(C1=CC=C(OC)C=C1)[NH+]1CCCCC1	REAL300004633509	0	56	0.0	-43.34	408.61	9.30	-34.04
COC1=CC=C(C(CNC(=O)C2=CC=C(C(=O)[O-])C=C2C)[NH+]2CCCCC2)C=C1	REAL300004633510	0	57	0.0	-77.35	431.66	10.93	-66.42
COC1=CC=C(C(CNC(=O)C2=CC=C(C(=O)[O-])N2C)[NH+]2CCCCC2)C=C1	REAL300004633511	0	55	0.0	-76.75	418.19	9.46	-67.29
COC1=CC=C(C(CNC(=O)C2(C(=O)[O-])CC=CC2)[NH+]2CCCCC2)C=C1	REAL300004633512	0	55	0.0	-44.04	405.48	10.38	-33.66
COC1=CC=C(C(CNC(=O)C2=C(C(=O)[O-])C(C)=NN2)[NH+]2CCCCC2)C=C1	REAL300004633513	0	54	0.0	-73.78	410.69	8.05	-65.73
COC1=CC=C(C(CNC(=O)CC2(CC(=O)[O-])CC2)[NH+]2CCCCC2)C=C1	REAL300004633514	0	57	0.0	-61.24	422.18	10.49	-50.75
COC1=CC=C(C(CNC(=O)C2=CSC(C(=O)[O-])=N2)[NH+]2CCCCC2)C=C1	REAL300004633515	0	50	0.0	-62.53	404.72	7.38	-55.15
COC1=CC=C(C(CNC(=O)C(OC)C(=O)[O-])[NH+]2CCCCC2)C=C1	REAL300004633516	0	51	0.0	-49.29	384.41	7.58	-41.71
COC1=CC=C(C(CNC(=O)[C@@]2(C)C[C@H]2C(=O)[O-])[NH+]2CCCCC2)C=C1	REAL300004633517	0	54	0.0	-76.58	412.29	9.15	-67.43
COC1=CC=C(C(CNC(=O)C23CC(C(=O)[O-])(C2)CO3)[NH+]2CCCCC2)C=C1	REAL300004633518	0	56	0.0	-69.54	425.83	7.81	-61.73
COC1=CC=C(C(CNC(=O)C(C)C(=O)[O-])[NH+]2CCCCC2)C=C1	REAL300004633519	0	50	0.0	-71.74	369.39	8.52	-63.22
COC1=CC=C(C(CNC(=O)C2(C(=O)[O-])CC2C)[NH+]2CCCCC2)C=C1	REAL300004633520	0	54	0.0	-46.64	405.07	10.31	-36.33
COC1=CC=C(C(CNC(=O)C2=C(C(=O)[O-])C=NN2C)[NH+]2CCCCC2)C=C1	REAL300004633521	0	54	0.0	-60.95	414.35	7.31	-53.64
COC1=CC=C(C(CNC(=O)C2=CC=CC(C(=O)[O-])=C2C)[NH+]2CCCCC2)C=C1	REAL300004633522	0	57	0.0	-81.10	425.17	10.78	-70.32
C=C1CCC1(C(=O)[O-])C(=O)NCC(C1=CC=C(OC)C=C1)[NH+]1CCCCC1	REAL300004633523	0	55	0.0	-54.27	416.54	9.61	-44.66
COC1=CC=C(C(CNC(=O)C2=CC(C(=O)[O-])=CS2)[NH+]2CCCCC2)C=C1	REAL300004633524	0	51	0.0	-79.39	408.73	9.27	-70.12
COC1=CC=C(C(CNC(=O)[C@@]2(C(C)C)C[C@H]2C(=O)[O-])[NH+]2CCCCC2)C=C1	REAL300004633525	0	60	0.0	-62.03	443.64	10.10	-51.93
COC1=CC=C(C(CNC(=O)[C@H]2[C@@H](C(=O)[O-])C2(C)C)[NH+]2CCCCC2)C=C1	REAL300004633526	0	57	0.0	-57.83	419.58	10.69	-47.14
O=C([O-])C1CCC[N@H+](CC(=O)NC2=CC3=CNN=C3C=C2)C1	REAL300004633662	0	40	0.0	-58.14	311.01	6.02	-52.12
O=C([O-])C1CCC[N@@H+](CC(=O)NC2=CC3=CNN=C3C=C2)C1	REAL300004633662	1	40	0.0	-53.94	310.20	5.57	-48.37
O=C([O-])C1CCC[N@H+](CC(=O)NCC2CN(CC3=CC=CC=C3)CCO2)C1	REAL300004633766	0	56	0.0	-48.70	421.04	6.22	-42.48
O=C([O-])C1CCC[N@@H+](CC(=O)NCC2CN(CC3=CC=CC=C3)CCO2)C1	REAL300004633766	1	56	0.0	-46.55	417.91	6.47	-40.08
O=C([O-])C1CCC[N@H+](CC(=O)NCC(C2=CC=C(F)C=C2)N2CCOCC2)C1	REAL300004633880	0	56	0.0	-52.44	424.94	6.93	-45.51
O=C([O-])C1CCC[N@@H+](CC(=O)NCC(C2=CC=C(F)C=C2)N2CCOCC2)C1	REAL300004633880	1	56	0.0	-51.35	412.33	6.36	-44.99
C[NH+](C)C(CNC(=O)C1=CC=C(C(=O)[O-])C=C1)C1=CC=CS1	REAL300004633915	0	40	0.0	-75.67	329.67	7.82	-67.85
C[NH+](C)C(CNC(=O)C1=CC=CC(OCC(=O)[O-])=C1)C1=CC=CS1	REAL300004633916	0	44	0.0	-79.67	367.95	8.46	-71.21
C[NH+](C)C(CNC(=O)C1=CC=CC(C(=O)[O-])=C1)C1=CC=CS1	REAL300004633917	0	40	0.0	-87.35	330.22	7.81	-79.54
C[NH+](C)C(CNC(=O)C1=CC=C(C(=O)[O-])S1)C1=CC=CS1	REAL300004633918	0	37	0.0	-64.23	324.25	7.03	-57.20
C[NH+](C)C(CNC(=O)C1=CC=CC(C(=O)[O-])=N1)C1=CC=CS1	REAL300004633919	0	39	0.0	-62.02	335.25	6.46	-55.56
CC(SC1=CC=CC=C1C(=O)NCC(C1=CC=CS1)[NH+](C)C)C(=O)[O-]	REAL300004633920	0	47	0.0	-85.20	382.75	9.55	-75.65
CCOC1=CC(C(=O)NCC(C2=CC=CS2)[NH+](C)C)=CC=C1OCC(=O)[O-]	REAL300004633921	0	51	0.0	-80.43	419.21	9.16	-71.27
C[NH+](C)C(CNC(=O)CCC1=CC=C(C(=O)[O-])C=C1)C1=CC=CS1	REAL300004633922	0	46	0.0	-78.51	382.92	9.67	-68.84
C[NH+](C)C(CNC(=O)C1=CC=NC(C(=O)[O-])=C1)C1=CC=CS1	REAL300004633923	0	39	0.0	-89.90	326.39	6.10	-83.80
C[NH+](C)C(CNC(=O)C=CC1=CC=C(C(=O)[O-])C=C1)C1=CC=CS1	REAL300004633924	0	44	0.0	-80.48	364.47	9.06	-71.42
C[NH+](C)C(CNC(=O)C1=CC(C(=O)[O-])=CC([N+](=O)[O-])=C1)C1=CC=CS1	REAL300004633925	0	42	0.0	-57.85	358.12	8.53	-49.32
C[NH+](C)C(CNC(=O)C1=CC(C(=O)[O-])=CC([N+](=O)[O-])=C1)C1=CC=CS1	REAL300004633926	0	42	0.0	-57.85	358.12	8.53	-49.32
CC1=C(C(=O)[O-])C=NN1C1=CC=C(C(=O)NCC(C2=CC=CS2)[NH+](C)C)C=C1	REAL300004633927	0	50	0.0	-84.51	403.60	9.39	-75.12
C[NH+](C)C(CNC(=O)C1=CC(C(=O)[O-])=NN1C1=CC=CC=C1)C1=CC=CS1	REAL300004633928	0	47	0.0	-76.37	395.67	9.22	-67.15
C[NH+](C)C(CNC(=O)C1=CC=C(C(=O)[O-])O1)C1=CC=CS1	REAL300004633929	0	37	0.0	-56.49	316.74	6.25	-50.24
C[NH+](C)C(CNC(=O)CCC1=CC=CC=C1C(=O)[O-])C1=CC=CS1	REAL300004633930	0	46	0.0	-69.96	373.92	9.43	-60.53
CC1=CC(C(=O)NCC(C2=CC=CS2)[NH+](C)C)=CC(C)=C1OCC(=O)[O-]	REAL300004633931	0	50	0.0	-77.47	412.45	10.02	-67.45
C[NH+](C)C(CNC(=O)CC1=CC=CC(C(=O)[O-])=C1)C1=CC=CS1	REAL300004633932	0	43	0.0	-83.61	354.35	8.50	-75.11
C[NH+](C)C(CNC(=O)C1CCCC(C(=O)[O-])C1)C1=CC=CS1	REAL300004633933	0	46	0.0	-79.67	356.46	8.26	-71.41
C[NH+](C)C(CNC(=O)C1=CC=C(C(=O)[O-])N=C1)C1=CC=CS1	REAL300004633934	0	39	0.0	-75.02	333.01	6.41	-68.61
C[NH+](C)C(CNC(=O)C1=CC=C(C(=O)[O-])C=N1)C1=CC=CS1	REAL300004633935	0	39	0.0	-61.42	327.71	6.12	-55.30
C[NH+](C)C(CNC(=O)CC(C)(C)CC(=O)[O-])C1=CC=CS1	REAL300004633936	0	45	0.0	-74.67	337.77	7.26	-67.41
C[NH+](C)C(CNC(=O)C1=CC=C(C(=O)[O-])C=C1F)C1=CC=CS1	REAL300004633937	0	40	0.0	-73.91	341.37	8.26	-65.65
C[NH+](C)C(CNC(=O)C1=CN=C(C(=O)[O-])C=N1)C1=CC=CS1	REAL300004633938	0	38	0.0	-64.91	323.20	4.22	-60.69
C[NH+](C)C(CNC(=O)[C@H]1CC[C@H](C(=O)[O-])CC1)C1=CC=CS1	REAL300004633939	0	46	0.0	-73.31	361.94	8.41	-64.90
C[NH+](C)C(CNC(=O)C1CCC(C(=O)[O-])CC1)C1=CC=CS1	REAL300004633940	0	46	0.0	-73.30	362.99	8.42	-64.88
C[NH+](C)C(CNC(=O)CC1=CC=C(C(=O)[O-])C=C1)C1=CC=CS1	REAL300004633941	0	43	0.0	-89.70	354.62	8.55	-81.15
C[NH+](C)C(CNC(=O)CN1C=C(C(=O)[O-])N=N1)C1=CC=CS1	REAL300004633942	0	39	0.0	-84.96	338.41	4.86	-80.10
CC1=NC(C(=O)NCC(C2=CC=CS2)[NH+](C)C)=CC=C1C(=O)[O-]	REAL300004633943	0	42	0.0	-62.08	343.08	6.61	-55.47
C[NH+](C)C(CNC(=O)C1=CC(Br)=CC(C(=O)[O-])=C1)C1=CC=CS1	REAL300004633944	0	40	0.0	-75.23	358.14	8.79	-66.44
C[NH+](C)C(CNC(=O)C1=CC=C(C(=O)[O-])C=C1)C1=CC=CS1	REAL300004633945	0	40	0.0	-75.67	329.67	7.82	-67.85
C[NH+](C)C(CNC(=O)[C@H]1CC[C@@H](C(=O)[O-])C1)C1=CC=CS1	REAL300004633946	0	43	0.0	-81.94	338.54	7.31	-74.63
C[NH+](C)C(CNC(=O)C1=CC=CC(CC(=O)[O-])=C1)C1=CC=CS1	REAL300004633947	0	43	0.0	-78.93	352.40	8.58	-70.35
C[NH+](C)C(CNC(=O)C1=CC=CC=C1C1=CC=CC=C1C(=O)[O-])C1=CC=CS1	REAL300004633948	0	50	0.0	-65.36	403.19	11.57	-53.79
C[NH+](C)C(CNC(=O)C1=C(CC(=O)[O-])OC=C1)C1=CC=CS1	REAL300004633949	0	40	0.0	-72.65	339.57	7.10	-65.55
CC1=COC(CC(=O)[O-])=C1C(=O)NCC(C1=CC=CS1)[NH+](C)C	REAL300004633950	0	43	0.0	-41.83	359.70	7.40	-34.43
C[NH+](C)C(CNC(=O)C1=CC(C(=O)[O-])=CC=N1)C1=CC=CS1	REAL300004633951	0	39	0.0	-70.91	326.98	6.19	-64.72
C[NH+](C)C(CNC(=O)C12CC(C(=O)[O-])(C1)C2)C1=CC=CS1	REAL300004633952	0	41	0.0	-72.39	333.51	7.32	-65.07
C[NH+](C)C(CNC(=O)CC1CCC(C(=O)[O-])CC1)C1=CC=CS1	REAL300004633953	0	49	0.0	-79.17	381.94	9.11	-70.06
C[NH+](C)C(CNC(=O)C12CCC(C(=O)[O-])(CC1)C2)C1=CC=CS1	REAL300004633954	0	47	0.0	-80.83	370.82	8.56	-72.27
C[NH+](C)C(CNC(=O)C12CCC(C(=O)[O-])(CC1)CC2)C1=CC=CS1	REAL300004633955	0	50	0.0	-75.93	380.43	9.08	-66.85
C[NH+](C)C(CNC(=O)CC(C)(C)CC(=O)[O-])C1=CC=CS1	REAL300004633956	0	45	0.0	-74.67	337.77	7.26	-67.41
C[NH+](C)C(CNC(=O)C1=CC=NC2=C(C(=O)[O-])C=NN21)C1=CC=CS1	REAL300004633957	0	42	0.0	-69.07	352.08	7.13	-61.94
C[NH+](C)C(CNC(=O)C1=C(CC(=O)[O-])C2=CC=CC=C2N1)C1=CC=CS1	REAL300004633958	0	47	0.0	-76.84	389.01	8.91	-67.93
C[NH+](C)C(CNC(=O)C1=NOC(C(=O)[O-])=C1)C1=CC=CS1	REAL300004633959	0	36	0.0	-60.18	309.48	5.40	-54.78
C[NH+](C)C(CNC(=O)C1(C(=O)[O-])CCCC1)C1=CC=CS1	REAL300004633960	0	43	0.0	-46.76	334.24	7.42	-39.34
C[NH+](C)C(CNC(=O)CC1CCCC2=CC=C(C(=O)[O-])C=C21)C1=CC=CS1	REAL300004633961	0	53	0.0	-71.15	415.51	11.10	-60.05
CC1=C(C(=O)NCC(C2=CC=CS2)[NH+](C)C)C=C(C(=O)[O-])O1	REAL300004633962	0	40	0.0	-63.32	333.35	6.96	-56.36
CC1=C(C(=O)[O-])OC(C(=O)NCC(C2=CC=CS2)[NH+](C)C)=C1	REAL300004633963	0	40	0.0	-56.47	334.66	6.83	-49.64
C[NH+](C)C(CNC(=O)CN1C=C(C(=O)[O-])C=N1)C1=CC=CS1	REAL300004633964	0	40	0.0	-86.21	335.92	6.21	-80.00
C[NH+](C)C(CNC(=O)C1=CC=C(C=CC(=O)[O-])O1)C1=CC=CS1	REAL300004633965	0	41	0.0	-62.07	348.17	7.41	-54.66
C[NH+](C)C(CNC(=O)C1(C(=O)[O-])CC2(CCC2)C1)C1=CC=CS1	REAL300004633966	0	47	0.0	-41.85	359.74	8.53	-33.32
C[NH+](C)C(CNC(=O)C1=CC=C(OCC(=O)[O-])C=C1)C1=CC=CS1	REAL300004633967	0	44	0.0	-76.30	360.68	8.10	-68.20
C[NH+](C)C(CNC(=O)C1CC(C(=O)[O-])=NN1C1=CC=CC=C1)C1=CC=CS1	REAL300004633968	0	49	0.0	-78.40	404.80	8.77	-69.63
C[NH+](C)C(CNC(=O)CCSCC(=O)[O-])C1=CC=CS1	REAL300004633969	0	40	0.0	-72.81	338.45	7.02	-65.79
C[NH+](C)C(CNC(=O)C1=CC=C(C(=O)[O-])C=N1)C1=CC=CS1	REAL300004633970	0	39	0.0	-61.42	327.71	6.12	-55.30
CN1N=C(C(=O)[O-])C=C1C(=O)NCC(C1=CC=CS1)[NH+](C)C	REAL300004633971	0	40	0.0	-68.96	332.27	5.51	-63.45
C[C@@H]1C[C@H](C(=O)NCC(C2=CC=CS2)[NH+](C)C)O[C@H]1C(=O)[O-]	REAL300004633972	0	44	0.0	-79.19	352.62	7.37	-71.82
C[NH+](C)C(CNC(=O)C(C)(C)CCC(=O)[O-])C1=CC=CS1	REAL300004633973	0	45	0.0	-80.75	346.58	7.38	-73.37
C[NH+](C)C(CNC(=O)C1=CC=C(CC(=O)[O-])C=C1)C1=CC=CS1	REAL300004633974	0	43	0.0	-71.29	351.86	8.59	-62.70
C[NH+](C)C(CNC(=O)C1=CC=C(C=CC(=O)[O-])C=C1)C1=CC=CS1	REAL300004633975	0	44	0.0	-78.04	361.76	9.11	-68.93
C[NH+](C)C(CNC(=O)C=CC1=CC(C(=O)[O-])=CO1)C1=CC=CS1	REAL300004633976	0	41	0.0	-76.22	349.03	7.30	-68.92
C[NH+](C)C(CNC(=O)C1=CC=CC=C1CCC(=O)[O-])C1=CC=CS1	REAL300004633977	0	46	0.0	-76.75	371.77	9.73	-67.02
C[NH+](C)C(CNC(=O)COCC1=C(C(=O)[O-])N=CO1)C1=CC=CS1	REAL300004633978	0	43	0.0	-82.40	369.62	3.93	-78.47
C[NH+](C)C(CNC(=O)C=CC1=CC=C(C(=O)[O-])O1)C1=CC=CS1	REAL300004633979	0	41	0.0	-68.47	350.56	7.67	-60.80
C[NH+](C)C(CNC(=O)[C@H]1CC[C@@H](C(=O)[O-])C1)C1=CC=CS1	REAL300004633980	0	43	0.0	-81.94	338.54	7.31	-74.63
CC1=CC=C(C(=O)NCC(C2=CC=CS2)[NH+](C)C)C=C1C(=O)[O-]	REAL300004633981	0	43	0.0	-80.83	353.02	8.72	-72.11
C[NH+](C)C(CNC(=O)C1=CN=CC(C(=O)[O-])=C1)C1=CC=CS1	REAL300004633982	0	39	0.0	-75.90	332.32	6.39	-69.51
CC1=NC=C(C(=O)[O-])C=C1C(=O)NCC(C1=CC=CS1)[NH+](C)C	REAL300004633983	0	42	0.0	-56.43	341.12	6.71	-49.72
C[NH+](C)C(CNC(=O)CN1C=CC(C(=O)[O-])=N1)C1=CC=CS1	REAL300004633984	0	40	0.0	-98.07	335.75	5.99	-92.08
C[NH+](C)C(CNC(=O)CCCN1C=CC(C(=O)[O-])=N1)C1=CC=CS1	REAL300004633985	0	46	0.0	-97.52	379.64	7.41	-90.11
C[NH+](C)C(CNC(=O)[C@H]1CC[C@@H](CCC(=O)[O-])O1)C1=CC=CS1	REAL300004633986	0	47	0.0	-80.08	380.49	8.11	-71.97
C[NH+](C)C(CNC(=O)CC[C@@H]1C[C@H](C(=O)[O-])CO1)C1=CC=CS1	REAL300004633987	0	47	0.0	-73.78	379.39	7.00	-66.78
CC1=C(C(=O)NCC(C2=CC=CS2)[NH+](C)C)OC(C(=O)[O-])=C1	REAL300004633988	0	40	0.0	-56.33	332.85	6.90	-49.43
C[NH+](C)C(CNC(=O)[C@@H]1C2C=CC(CC2)[C@@H]1C(=O)[O-])C1=CC=CS1	REAL300004633989	0	48	0.0	-41.04	360.21	9.58	-31.46
C[NH+](C)C(CNC(=O)[C@H]1CCCC[C@H]1C(=O)[O-])C1=CC=CS1	REAL300004633990	0	46	0.0	-69.04	350.68	8.97	-60.07
CN(C)C(CNC(=O)C[N@@H+]1CCCC(C(=O)[O-])C1)C1=CC=CS1	REAL300004633991	1	48	0.0	-47.60	362.54	5.87	-41.73
CN(C)C(CNC(=O)C[N@H+]1CCCC(C(=O)[O-])C1)C1=CC=CS1	REAL300004633991	1	48	0.0	-45.71	375.04	6.69	-39.02
C[NH+](C)C(CNC(=O)C1(C(=O)[O-])CC1C1=CC=CC=C1)C1=CC=CS1	REAL300004633992	0	47	0.0	-53.20	382.63	10.01	-43.19
C[NH+](C)C(CNC(=O)C1=C(CC(=O)[O-])C2=CC=CC=C2N1)C1=CC=CS1	REAL300004633993	0	47	0.0	-76.84	389.01	8.91	-67.93
C[NH+](C)C(CNC(=O)CN1C=C(C(=O)[O-])C2=CC=CC=C21)C1=CC=CS1	REAL300004633994	0	47	0.0	-97.47	387.19	10.19	-87.28
C[NH+](C)C(CNC(=O)C1CC2(CC2C(=O)[O-])C1)C1=CC=CS1	REAL300004633995	0	44	0.0	-76.42	350.75	8.16	-68.26
CC(C)[C@@]1(C(=O)[O-])C[C@@H]1C(=O)NCC(C1=CC=CS1)[NH+](C)C	REAL300004633996	0	46	0.0	-79.06	363.43	8.15	-70.91
CC1=CC=C(C(=O)[O-])C=C1C(=O)NCC(C1=CC=CS1)[NH+](C)C	REAL300004633997	0	43	0.0	-63.83	352.68	8.90	-54.93
C[NH+](C)C(CNC(=O)C1CC(C)(C(=O)[O-])C1)C1=CC=CS1	REAL300004633998	0	43	0.0	-64.21	339.12	7.28	-56.93
C[NH+](C)C(CNC(=O)C1=C(C(=O)[O-])SC=C1)C1=CC=CS1	REAL300004633999	0	37	0.0	-74.14	319.01	7.76	-66.38
C[NH+](C)C(CNC(=O)C1=CC(C(=O)[O-])=NN1)C1=CC=CS1	REAL300004634000	0	37	0.0	-79.15	320.99	4.61	-74.54
CC1=C(C(=O)[O-])C=NC=C1C(=O)NCC(C1=CC=CS1)[NH+](C)C	REAL300004634001	0	42	0.0	-76.25	334.52	6.65	-69.60
CC1=CC(C(=O)[O-])=CC=C1C(=O)NCC(C1=CC=CS1)[NH+](C)C	REAL300004634002	0	43	0.0	-74.61	352.80	8.87	-65.74
C[NH+](C)C(CNC(=O)C1=CC=C(C(=O)[O-])C=C1Cl)C1=CC=CS1	REAL300004634003	0	40	0.0	-72.81	349.33	8.68	-64.13
C[NH+](C)C(CNC(=O)C1CC2(CC(C(=O)[O-])C2)C1)C1=CC=CS1	REAL300004634004	0	47	0.0	-76.33	378.08	9.06	-67.27
COC1=CC(C(=O)[O-])=NC(C(=O)NCC(C2=CC=CS2)[NH+](C)C)=C1	REAL300004634005	0	43	0.0	-50.43	358.16	5.44	-44.99
CN1C(C(=O)[O-])=CC=C1C(=O)NCC(C1=CC=CS1)[NH+](C)C	REAL300004634006	0	41	0.0	-76.21	331.19	7.10	-69.11
C[NH+](C)C(CNC(=O)C1(C(=O)[O-])CC=CC1)C1=CC=CS1	REAL300004634007	0	41	0.0	-52.72	333.33	7.72	-45.00
C[NH+](C)C(CNC(=O)C1=CC=C(CCC(=O)[O-])C=C1)C1=CC=CS1	REAL300004634008	0	46	0.0	-75.56	373.26	9.39	-66.17
CC1=NNC(C(=O)NCC(C2=CC=CS2)[NH+](C)C)=C1C(=O)[O-]	REAL300004634009	0	40	0.0	-73.31	332.40	6.01	-67.30
C[NH+](C)C(CNC(=O)CC1(CC(=O)[O-])CC1)C1=CC=CS1	REAL300004634010	0	43	0.0	-62.51	342.13	7.53	-54.98
C[NH+](C)C(CNC(=O)C1CC2(C1)C(C(=O)[O-])C2(F)F)C1=CC=CS1	REAL300004634011	0	44	0.0	-74.06	362.69	8.32	-65.74
C[NH+](C)C(CNC(=O)C1=CSC(C(=O)[O-])=N1)C1=CC=CS1	REAL300004634012	0	36	0.0	-59.57	326.81	5.33	-54.24
CC1=C(C(=O)NCC(C2=CC=CS2)[NH+](C)C)C=C(C(=O)[O-])S1	REAL300004634013	0	40	0.0	-64.40	347.57	8.04	-56.36
C[NH+](C)C(CNC(=O)C1=CC2=C(SC(C(=O)[O-])=C2)S1)C1=CC=CS1	REAL300004634014	0	40	0.0	-76.52	360.12	8.43	-68.09
COC1=CC(C(=O)[O-])=C(Cl)C(C(=O)NCC(C2=CC=CS2)[NH+](C)C)=C1	REAL300004634015	0	44	0.0	-79.17	368.02	7.55	-71.62
CC1=C(C(=O)[O-])C=CC(F)=C1C(=O)NCC(C1=CC=CS1)[NH+](C)C	REAL300004634016	0	43	0.0	-65.38	365.00	8.62	-56.76
C[NH+](C)C(CNC(=O)C1=CC2=C(C(=O)[O-])C=CC=C2S1)C1=CC=CS1	REAL300004634017	0	43	0.0	-82.82	365.47	9.13	-73.69
C[NH+](C)C(CNC(=O)CCC1=CC=CN=C1C(=O)[O-])C1=CC=CS1	REAL300004634018	0	45	0.0	-74.62	363.29	7.31	-67.31
C[NH+](C)C(CNC(=O)C12CC(C(=O)[O-])(C1)CO2)C1=CC=CS1	REAL300004634019	0	42	0.0	-66.84	346.66	5.77	-61.07
C[NH+](C)C(CNC(=O)/C=C/C1=CC=C(C(=O)[O-])C=C1)C1=CC=CS1	REAL300004634020	0	44	0.0	-80.42	364.83	9.04	-71.38
C[NH+](C)C(CNC(=O)C1(C(=O)[O-])CC2(CCC2)C1)C1=CC=CS1	REAL300004634021	0	47	0.0	-41.85	359.74	8.53	-33.32
CN1N=CC(C(=O)[O-])=C1C(=O)NCC(C1=CC=CS1)[NH+](C)C	REAL300004634022	0	40	0.0	-63.59	336.02	5.24	-58.35
C[NH+](C)C(CNC(=O)C1=CC2=C(N1)C(C(=O)[O-])=CS2)C1=CC=CS1	REAL300004634023	0	41	0.0	-59.94	353.79	6.84	-53.10
C[NH+](C)C(CNC(=O)C1=CC2=C(C=C(C(=O)[O-])S2)N1)C1=CC=CS1	REAL300004634024	0	41	0.0	-76.24	362.20	7.33	-68.91
C[NH+](C)C(CNC(=O)C1=CC2=C(N1)C(C(=O)[O-])=CO2)C1=CC=CS1	REAL300004634025	0	41	0.0	-67.35	353.38	6.33	-61.02
CC1=C(C(=O)[O-])C=CC=C1C(=O)NCC(C1=CC=CS1)[NH+](C)C	REAL300004634026	0	43	0.0	-80.32	347.50	8.77	-71.55
C[NH+](C)C(CNC(=O)C=CC1=CC=C(C(=O)[O-])N=C1)C1=CC=CS1	REAL300004634027	0	43	0.0	-81.24	360.25	7.28	-73.96
C=C1CCC1(C(=O)[O-])C(=O)NCC(C1=CC=CS1)[NH+](C)C	REAL300004634028	0	41	0.0	-53.06	338.24	7.56	-45.50
C[NH+](C)C(CNC(=O)C1=CC(C(=O)[O-])=CS1)C1=CC=CS1	REAL300004634029	0	37	0.0	-77.17	330.07	7.20	-69.97
C[NH+](C)C(CNC(=O)[C@@H]1[C@H]2CC[C@H](O2)[C@@H]1C(=O)[O-])C1=CC=CS1	REAL300004634030	0	45	0.0	-54.71	353.25	7.08	-47.63
C[NH+](C)C(CNC(=O)C1=CC=CC2=C(C(=O)[O-])C=CC=C12)C1=CC=CS1	REAL300004634031	0	46	0.0	-81.63	373.20	10.33	-71.30
CC(C)[C@]1(C(=O)NCC(C2=CC=CS2)[NH+](C)C)C[C@H]1C(=O)[O-]	REAL300004634032	0	46	0.0	-56.31	363.94	8.32	-47.99
CC1=CC(C(=O)[O-])=CC=C1CC(=O)NCC(C1=CC=CS1)[NH+](C)C	REAL300004634033	0	46	0.0	-91.32	370.76	9.04	-82.28
C[NH+](C)C(CNC(=O)CC1=CC(C(=O)[O-])=CS1)C1=CC=CS1	REAL300004634034	0	40	0.0	-86.00	345.60	7.72	-78.28
C[NH+](C)C(CNC(=O)CC1=CC=C(C(=O)[O-])C(F)=C1)C1=CC=CS1	REAL300004634035	0	43	0.0	-87.33	366.35	8.89	-78.44
C[NH+](C)C(CNC(=O)[C@H]1[C@@H](C(=O)[O-])C1(C)C)C1=CC=CS1	REAL300004634036	0	43	0.0	-62.11	336.76	7.29	-54.82
C[NH+](C)C(CNC(=O)C1=C2CCCCC2=C(C(=O)[O-])S1)C1=CC=CS1	REAL300004634037	0	47	0.0	-63.80	378.96	9.40	-54.40
C[NH+](C)C(CNC(=O)C12CCC(C(=O)[O-])(CC1)CC2)C1=CC=CS1	REAL300004634038	0	50	0.0	-75.93	380.43	9.08	-66.85
C[NH+](C)C1(CNC(=O)C2=CC=CC(OCC(=O)[O-])=C2)CCCC1	REAL300004634039	0	47	0.0	-82.25	350.09	7.93	-74.32
CC(SC1=CC=CC=C1C(=O)NCC1([NH+](C)C)CCCC1)C(=O)[O-]	REAL300004634040	0	50	0.0	-81.99	371.85	9.39	-72.60
CCOC1=CC(C(=O)NCC2([NH+](C)C)CCCC2)=CC=C1OCC(=O)[O-]	REAL300004634041	0	54	0.0	-79.52	401.08	8.61	-70.91
C[NH+](C)C1(CNC(=O)CCC2=CC=C(C(=O)[O-])C=C2)CCCC1	REAL300004634042	0	49	0.0	-77.17	366.75	9.38	-67.79
C[NH+](C)C1(CNC(=O)C=CC2=CC=C(C(=O)[O-])C=C2)CCCC1	REAL300004634043	0	47	0.0	-76.77	355.20	9.10	-67.67
C[NH+](C)C1(CNC(=O)CNS(=O)(=O)C2=CC=C(C(=O)[O-])C=C2)CCCC1	REAL300004634044	0	51	0.0	-75.30	399.40	4.29	-71.01
C[NH+](C)C1(CNC(=O)C2=CC(C(=O)[O-])=CC([N+](=O)[O-])=C2)CCCC1	REAL300004634045	0	45	0.0	-75.73	350.84	8.53	-67.20
C[NH+](C)C1(CNC(=O)C2=CC(C(=O)[O-])=CC([N+](=O)[O-])=C2)CCCC1	REAL300004634046	0	45	0.0	-75.73	350.84	8.53	-67.20
CC1=C(C(=O)[O-])C=NN1C1=CC=C(C(=O)NCC2([NH+](C)C)CCCC2)C=C1	REAL300004634047	0	53	0.0	-78.23	395.67	9.47	-68.76
C[NH+](C)C1(CNC(=O)C2=CC(C(=O)[O-])=NN2C2=CC=CC=C2)CCCC1	REAL300004634048	0	50	0.0	-76.41	378.98	8.92	-67.49
C[NH+](C)C1(CNC(=O)CCC2=CC=CC=C2C(=O)[O-])CCCC1	REAL300004634049	0	49	0.0	-68.23	358.27	9.13	-59.10
CC1=CC(C(=O)NCC2([NH+](C)C)CCCC2)=CC(C)=C1OCC(=O)[O-]	REAL300004634050	0	53	0.0	-74.87	395.77	9.74	-65.13
C[NH+](C)C1(CNC(=O)CC2=CC=CC(C(=O)[O-])=C2)CCCC1	REAL300004634051	0	46	0.0	-79.29	345.35	8.58	-70.71
C[NH+](C)C1(CNC(=O)C2=CC=C(C(=O)[O-])C=C2F)CCCC1	REAL300004634052	0	43	0.0	-74.56	323.54	7.74	-66.82
C[NH+](C)C1(CNC(=O)CC2=CC=C(C(=O)[O-])C=C2)CCCC1	REAL300004634053	0	46	0.0	-86.71	347.36	8.57	-78.14
CC1=NC(C(=O)NCC2([NH+](C)C)CCCC2)=CC=C1C(=O)[O-]	REAL300004634054	0	45	0.0	-60.63	332.54	6.46	-54.17
C[NH+](C)C1(CNC(=O)C2=CC(Br)=CC(C(=O)[O-])=C2)CCCC1	REAL300004634055	0	43	0.0	-76.59	343.97	8.48	-68.11
C[NH+](C)C1(CNC(=O)C2=CC=CC(CC(=O)[O-])=C2)CCCC1	REAL300004634056	0	46	0.0	-76.40	344.87	8.64	-67.76
C[NH+](C)C1(CNC(=O)C2=CC=CC=C2C2=CC=CC=C2C(=O)[O-])CCCC1	REAL300004634057	0	53	0.0	-65.83	385.09	11.01	-54.82
CC1=COC(CC(=O)[O-])=C1C(=O)NCC1([NH+](C)C)CCCC1	REAL300004634058	0	46	0.0	-74.08	348.31	7.19	-66.89
C[NH+](C)C1(CNC(=O)CC2CCC(C(=O)[O-])CC2)CCCC1	REAL300004634059	0	52	0.0	-69.50	359.14	8.55	-60.95
C[NH+](C)C1(CNC(=O)C23CCC(C(=O)[O-])(CC2)C3)CCCC1	REAL300004634060	0	50	0.0	-83.15	352.83	8.03	-75.12
C[NH+](C)C1(CNC(=O)C23CCC(C(=O)[O-])(CC2)CC3)CCCC1	REAL300004634061	0	53	0.0	-75.79	362.04	8.58	-67.21
C[NH+](C)C1(CNC(=O)C2=CC=NC3=C(C(=O)[O-])C=NN32)CCCC1	REAL300004634062	0	45	0.0	-69.37	340.88	6.96	-62.41
C[NH+](C)C1(CNC(=O)C2=C(CC(=O)[O-])C3=CC=CC=C3N2)CCCC1	REAL300004634063	0	50	0.0	-78.81	371.16	8.36	-70.45
C[NH+](C)C1(CNC(=O)CC2CCCC3=CC=C(C(=O)[O-])C=C32)CCCC1	REAL300004634064	0	56	0.0	-71.29	397.67	10.58	-60.71
C[NH+](C)C1(CNC(=O)C2=CC=C(C=CC(=O)[O-])O2)CCCC1	REAL300004634065	0	44	0.0	-61.37	338.57	7.24	-54.13
C[NH+](C)C1(CNC(=O)C2(C(=O)[O-])CC3(CCC3)C2)CCCC1	REAL300004634066	0	50	0.0	-50.55	350.01	8.37	-42.18
C[NH+](C)C1(CNC(=O)C2=CC=C(OCC(=O)[O-])C=C2)CCCC1	REAL300004634067	0	47	0.0	-72.28	351.68	8.20	-64.08
C[NH+](C)C1(CNC(=O)C2CC(C(=O)[O-])=NN2C2=CC=CC=C2)CCCC1	REAL300004634068	0	52	0.0	-79.05	387.31	8.24	-70.81
C[NH+](C)C1(CNC(=O)C2=CC=C(CC(=O)[O-])C=C2)CCCC1	REAL300004634069	0	46	0.0	-69.77	342.86	8.68	-61.09
C[NH+](C)C1(CNC(=O)C2=CC=C(C=CC(=O)[O-])C=C2)CCCC1	REAL300004634070	0	47	0.0	-76.54	352.75	9.20	-67.34
C[NH+](C)C1(CNC(=O)C=CC2=CC(C(=O)[O-])=CO2)CCCC1	REAL300004634071	0	44	0.0	-72.91	339.75	7.36	-65.55
C[NH+](C)C1(CNC(=O)C2=CC=CC=C2CCC(=O)[O-])CCCC1	REAL300004634072	0	49	0.0	-79.62	353.77	9.22	-70.40
C[NH+](C)C1(CNC(=O)COCC2=C(C(=O)[O-])N=CO2)CCCC1	REAL300004634073	0	46	0.0	-79.92	353.45	3.65	-76.27
C[NH+](C)C1(CNC(=O)C=CC2=CC=C(C(=O)[O-])O2)CCCC1	REAL300004634074	0	44	0.0	-67.47	343.31	7.69	-59.78
CC1=CC=C(C(=O)NCC2([NH+](C)C)CCCC2)C=C1C(=O)[O-]	REAL300004634075	0	46	0.0	-83.20	334.89	8.18	-75.02
CC1=NC=C(C(=O)[O-])C=C1C(=O)NCC1([NH+](C)C)CCCC1	REAL300004634076	0	45	0.0	-55.41	330.34	6.51	-48.90
C[NH+](C)C1(CNC(=O)CCCN2C=CC(C(=O)[O-])=N2)CCCC1	REAL300004634077	0	49	0.0	-88.91	370.36	7.44	-81.47
C[NH+](C)C1(CNC(=O)[C@H]2CC[C@@H](CCC(=O)[O-])O2)CCCC1	REAL300004634078	0	50	0.0	-78.04	364.50	7.86	-70.18
C[NH+](C)C1(CNC(=O)CC[C@@H]2C[C@H](C(=O)[O-])CO2)CCCC1	REAL300004634079	0	50	0.0	-70.20	362.86	6.72	-63.48
C[NH+](C)C1(CNC(=O)[C@@H]2C3C=CC(CC3)[C@@H]2C(=O)[O-])CCCC1	REAL300004634080	0	51	0.0	-59.20	350.03	8.66	-50.54
C[NH+](C)C1(CNC(=O)CN2CCCC(C(=O)[O-])C2)CCCC1	REAL300004634081	1	51	0.0	-71.65	358.90	5.73	-65.92
C[NH+](C)C1(CNC(=O)C2(C(=O)[O-])CC2C2=CC=CC=C2)CCCC1	REAL300004634082	0	50	0.0	-59.06	369.51	9.83	-49.23
C[NH+](C)C1(CNC(=O)C2=C(CC(=O)[O-])C3=CC=CC=C3N2)CCCC1	REAL300004634083	0	50	0.0	-78.81	371.16	8.36	-70.45
C[NH+](C)C1(CNC(=O)CN2C=C(C(=O)[O-])C3=CC=CC=C32)CCCC1	REAL300004634084	0	50	0.0	-89.65	378.70	10.03	-79.62
CC1=CC=C(C(=O)[O-])C=C1C(=O)NCC1([NH+](C)C)CCCC1	REAL300004634085	0	46	0.0	-56.18	334.84	8.36	-47.82
CC1=C(C(=O)[O-])C=NC=C1C(=O)NCC1([NH+](C)C)CCCC1	REAL300004634086	0	45	0.0	-73.42	324.55	6.42	-67.00
CC1=CC(C(=O)[O-])=CC=C1C(=O)NCC1([NH+](C)C)CCCC1	REAL300004634087	0	46	0.0	-73.06	335.22	8.32	-64.74
C[NH+](C)C1(CNC(=O)C2=CC=C(C(=O)[O-])C=C2Cl)CCCC1	REAL300004634088	0	43	0.0	-72.85	331.49	8.16	-64.69
C[NH+](C)C1(CNC(=O)C2CC3(CC(C(=O)[O-])C3)C2)CCCC1	REAL300004634089	0	50	0.0	-75.03	359.68	8.52	-66.51
COC1=CC(C(=O)[O-])=NC(C(=O)NCC2([NH+](C)C)CCCC2)=C1	REAL300004634090	0	46	0.0	-62.94	348.53	5.50	-57.44
C[NH+](C)C1(CNC(=O)C2=CC=C(CCC(=O)[O-])C=C2)CCCC1	REAL300004634091	0	49	0.0	-71.75	364.26	9.48	-62.27
C[NH+](C)C1(CNC(=O)C2CC3(C2)C(C(=O)[O-])C3(F)F)CCCC1	REAL300004634092	0	47	0.0	-70.84	354.75	8.41	-62.43
CC1=C(C(=O)NCC2([NH+](C)C)CCCC2)C=C(C(=O)[O-])S1	REAL300004634093	0	43	0.0	-58.30	329.44	7.50	-50.80
C[NH+](C)C1(CNC(=O)C2=CC3=C(SC(C(=O)[O-])=C3)S2)CCCC1	REAL300004634094	0	43	0.0	-73.97	348.92	8.24	-65.73
COC1=CC(C(=O)[O-])=C(Cl)C(C(=O)NCC2([NH+](C)C)CCCC2)=C1	REAL300004634095	0	47	0.0	-77.11	356.72	7.33	-69.78
CC1=C(C(=O)[O-])C=CC(F)=C1C(=O)NCC1([NH+](C)C)CCCC1	REAL300004634096	0	46	0.0	-63.52	342.93	7.92	-55.60
C[NH+](C)C1(CNC(=O)C2=CC3=C(C(=O)[O-])C=CC=C3S2)CCCC1	REAL300004634097	0	46	0.0	-81.56	354.18	8.93	-72.63
C[NH+](C)C1(CNC(=O)CCC2=CC=CN=C2C(=O)[O-])CCCC1	REAL300004634098	0	48	0.0	-73.22	354.70	7.35	-65.87
C[NH+](C)C1(CNC(=O)/C=C/C2=CC=C(C(=O)[O-])C=C2)CCCC1	REAL300004634099	0	47	0.0	-78.39	353.53	8.85	-69.54
C[NH+](C)C1(CNC(=O)C2(C(=O)[O-])CC3(CCC3)C2)CCCC1	REAL300004634100	0	50	0.0	-50.55	350.01	8.37	-42.18
C[NH+](C)C1(CNC(=O)C2=CC3=C(N2)C(C(=O)[O-])=CS3)CCCC1	REAL300004634101	0	44	0.0	-59.51	344.19	6.67	-52.84
C[NH+](C)C1(CNC(=O)C2=CC3=C(C=C(C(=O)[O-])S3)N2)CCCC1	REAL300004634102	0	44	0.0	-75.09	344.37	6.80	-68.29
C[NH+](C)C1(CNC(=O)C2=CC3=C(N2)C(C(=O)[O-])=CO3)CCCC1	REAL300004634103	0	44	0.0	-62.00	335.54	5.81	-56.19
CC1=C(C(=O)[O-])C=CC=C1C(=O)NCC1([NH+](C)C)CCCC1	REAL300004634104	0	46	0.0	-82.37	328.80	8.21	-74.16
C[NH+](C)C1(CNC(=O)C=CC2=CC=C(C(=O)[O-])N=C2)CCCC1	REAL300004634105	0	46	0.0	-78.40	350.97	7.32	-71.08
C[NH+](C)C1(CNC(=O)[C@@H]2[C@H]3CC[C@H](O3)[C@@H]2C(=O)[O-])CCCC1	REAL300004634106	0	48	0.0	-64.38	341.42	6.13	-58.25
C[NH+](C)C1(CNC(=O)C2=CC=CC3=C(C(=O)[O-])C=CC=C23)CCCC1	REAL300004634107	0	49	0.0	-80.66	354.69	9.75	-70.91
CC1=CC(C(=O)[O-])=CC=C1CC(=O)NCC1([NH+](C)C)CCCC1	REAL300004634108	0	49	0.0	-88.68	364.05	9.01	-79.67
C[NH+](C)C1(CNC(=O)CC2=CC(C(=O)[O-])=CS2)CCCC1	REAL300004634109	0	43	0.0	-78.58	336.89	7.72	-70.86
C[NH+](C)C1(CNC(=O)CC2=CC=C(C(=O)[O-])C(F)=C2)CCCC1	REAL300004634110	0	46	0.0	-84.51	349.89	8.61	-75.90
C[NH+](C)C1(CNC(=O)C2=C3CCCCC3=C(C(=O)[O-])S2)CCCC1	REAL300004634111	0	50	0.0	-63.44	368.01	9.19	-54.25
C[NH+](C)C1(CNC(=O)C23CCC(C(=O)[O-])(CC2)CC3)CCCC1	REAL300004634112	0	53	0.0	-75.79	362.04	8.58	-67.21
CC(C)(CNC(=O)C=CC1=CC=C(C(=O)[O-])C=C1)[NH+]1CCOCC1	REAL300004634141	1	48	0.0	-77.46	364.78	7.22	-70.24
CC(C)(CNC(=O)CC1=CC=CC(C(=O)[O-])=C1)[NH+]1CCOCC1	REAL300004634149	1	47	0.0	-83.34	354.93	6.71	-76.63
CC(C)(CNC(=O)CC1=CC=C(C(=O)[O-])C=C1)[NH+]1CCOCC1	REAL300004634158	1	47	0.0	-85.52	354.92	6.72	-78.80
CC(C)(CNC(=O)C=CC1=CC(C(=O)[O-])=CO1)[NH+]1CCOCC1	REAL300004634189	1	45	0.0	-73.07	349.33	5.48	-67.59
CC(C)(CNC(=O)C=CC1=CC=C(C(=O)[O-])O1)[NH+]1CCOCC1	REAL300004634192	1	45	0.0	-66.61	350.86	5.85	-60.76
CC(C)(CNC(=O)C[N@@H+]1CCCC(C(=O)[O-])C1)N1CCOCC1	REAL300004634203	0	52	0.0	-46.63	366.24	4.30	-42.33
CC(C)(CNC(=O)C[N@H+]1CCCC(C(=O)[O-])C1)N1CCOCC1	REAL300004634203	1	52	0.0	-48.02	372.42	4.32	-43.70
CC(C)(CNC(=O)/C=C/C1=CC=C(C(=O)[O-])C=C1)[NH+]1CCOCC1	REAL300004634228	1	48	0.0	-77.44	364.77	7.22	-70.22
CC(C)(CNC(=O)C=CC1=CC=C(C(=O)[O-])N=C1)[NH+]1CCOCC1	REAL300004634235	1	47	0.0	-78.38	360.55	5.45	-72.93
CC1=CC(C(=O)[O-])=CC=C1CC(=O)NCC(C)(C)[NH+]1CCOCC1	REAL300004634240	1	50	0.0	-87.54	371.63	7.19	-80.35
CC(C)(CNC(=O)CC1=CC=C(C(=O)[O-])C(F)=C1)[NH+]1CCOCC1	REAL300004634242	1	47	0.0	-89.02	359.47	6.74	-82.28
CCCOC1=CC=C(CN(CCC[NH+](C)C)C(=O)CCCC(=O)[O-])C=C1OC	REAL300004634245	0	62	0.0	-86.68	468.22	11.35	-75.33
CCCOC1=CC=C(CN(CCC[NH+](C)C)C(=O)COCC(=O)[O-])C=C1OC	REAL300004634246	0	60	0.0	-90.00	472.62	11.06	-78.94
CCCOC1=CC=C(CN(CCC[NH+](C)C)C(=O)[C@H]2C[C@H]2C(=O)[O-])C=C1OC	REAL300004634247	0	60	0.0	-96.53	450.94	11.66	-84.87
CCCOC1=CC=C(CN(CCC[NH+](C)C)C(=O)C(CC)C(=O)[O-])C=C1OC	REAL300004634248	0	62	0.0	-89.87	468.05	11.96	-77.91
CCCOC1=CC=C(CN(CCC[NH+](C)C)C(=O)[C@@H]2C[C@H]2C(=O)[O-])C=C1OC	REAL300004634249	0	60	0.0	-73.02	470.19	11.70	-61.32
CCCOC1=CC=C(CN(CCC[NH+](C)C)C(=O)C(OC)C(=O)[O-])C=C1OC	REAL300004634250	0	60	0.0	-66.98	457.10	10.25	-56.73
CCCOC1=CC=C(CN(CCC[NH+](C)C)C(=O)C(C)C(=O)[O-])C=C1OC	REAL300004634251	0	59	0.0	-78.24	456.98	10.76	-67.48
O=C([O-])C1=CC=C(C(=O)NCC(C2=CC=CO2)[NH+]2CCCC2)C=C1	REAL300004634252	0	44	0.0	-73.15	348.33	8.40	-64.75
O=C([O-])COC1=CC=CC(C(=O)NCC(C2=CC=CO2)[NH+]2CCCC2)=C1	REAL300004634253	0	48	0.0	-82.14	379.43	8.67	-73.47
O=C([O-])C1=CC=CC(C(=O)NCC(C2=CC=CO2)[NH+]2CCCC2)=C1	REAL300004634254	0	44	0.0	-85.21	347.79	8.35	-76.86
O=C([O-])C1=CC=C(C(=O)NCC(C2=CC=CO2)[NH+]2CCCC2)S1	REAL300004634255	1	41	0.0	-61.90	342.63	7.57	-54.33
O=C([O-])C1=CC=CC(C(=O)NCC(C2=CC=CO2)[NH+]2CCCC2)=N1	REAL300004634256	1	43	0.0	-49.64	346.47	6.68	-42.96
CC(SC1=CC=CC=C1C(=O)NCC(C1=CC=CO1)[NH+]1CCCC1)C(=O)[O-]	REAL300004634257	0	51	0.0	-82.62	400.24	10.15	-72.47
O=C([O-])C1=CC=C(CCC(=O)NCC(C2=CC=CO2)[NH+]2CCCC2)C=C1	REAL300004634258	0	50	0.0	-78.03	394.42	9.90	-68.13
O=C([O-])C1=CC(C(=O)NCC(C2=CC=CO2)[NH+]2CCCC2)=CC=N1	REAL300004634259	0	43	0.0	-87.84	343.87	6.59	-81.25
O=C(C=CC1=CC=C(C(=O)[O-])C=C1)NCC(C1=CC=CO1)[NH+]1CCCC1	REAL300004634260	0	48	0.0	-78.28	382.87	9.59	-68.69
O=C([O-])C1=CC(C(=O)NCC(C2=CC=CO2)[NH+]2CCCC2)=CC([N+](=O)[O-])=C1	REAL300004634261	1	46	0.0	-55.58	376.52	9.07	-46.51
O=C([O-])C1=CC(C(=O)NCC(C2=CC=CO2)[NH+]2CCCC2)=CC([N+](=O)[O-])=C1	REAL300004634262	1	46	0.0	-55.58	376.52	9.07	-46.51
O=C([O-])C1=NN(C2=CC=CC=C2)C(C(=O)NCC(C2=CC=CO2)[NH+]2CCCC2)=C1	REAL300004634263	1	51	0.0	-69.27	407.04	9.40	-59.87
O=C([O-])C1=CC=C(C(=O)NCC(C2=CC=CO2)[NH+]2CCCC2)O1	REAL300004634264	1	41	0.0	-54.67	334.22	6.75	-47.92
O=C([O-])C1=CC=CC=C1CCC(=O)NCC(C1=CC=CO1)[NH+]1CCCC1	REAL300004634265	0	50	0.0	-61.68	385.45	9.62	-52.06
CC1=CC(C(=O)NCC(C2=CC=CO2)[NH+]2CCCC2)=CC(C)=C1OCC(=O)[O-]	REAL300004634266	0	54	0.0	-76.78	423.43	10.23	-66.55
O=C([O-])C1=CC(CC(=O)NCC(C2=CC=CO2)[NH+]2CCCC2)=CC=C1	REAL300004634267	0	47	0.0	-84.21	372.42	9.03	-75.18
O=C([O-])C1CCCC(C(=O)NCC(C2=CC=CO2)[NH+]2CCCC2)C1	REAL300004634268	0	50	0.0	-84.38	367.94	8.48	-75.90
O=C([O-])C1=CC=C(C(=O)NCC(C2=CC=CO2)[NH+]2CCCC2)C=N1	REAL300004634269	0	43	0.0	-72.35	343.67	6.57	-65.78
O=C([O-])C1=CC=C(C(=O)NCC(C2=CC=CO2)[NH+]2CCCC2)N=C1	REAL300004634270	1	43	0.0	-59.49	345.19	6.63	-52.86
CC(C)(CC(=O)[O-])CC(=O)NCC(C1=CC=CO1)[NH+]1CCCC1	REAL300004634271	0	49	0.0	-72.26	356.91	7.79	-64.47
O=C([O-])C1=CC=C(C(=O)NCC(C2=CC=CO2)[NH+]2CCCC2)C(F)=C1	REAL300004634272	1	44	0.0	-74.37	352.86	8.47	-65.90
O=C([O-])C1=CN=C(C(=O)NCC(C2=CC=CO2)[NH+]2CCCC2)C=N1	REAL300004634273	1	42	0.0	-62.47	341.34	4.81	-57.66
O=C([O-])[C@H]1CC[C@H](C(=O)NCC(C2=CC=CO2)[NH+]2CCCC2)CC1	REAL300004634274	0	50	0.0	-70.58	381.29	8.57	-62.01
O=C([O-])C1CCC(C(=O)NCC(C2=CC=CO2)[NH+]2CCCC2)CC1	REAL300004634275	0	50	0.0	-75.26	366.59	8.48	-66.78
O=C([O-])C1=CC=C(CC(=O)NCC(C2=CC=CO2)[NH+]2CCCC2)C=C1	REAL300004634276	0	47	0.0	-87.33	373.02	9.09	-78.24
O=C([O-])C1=CN(CC(=O)NCC(C2=CC=CO2)[NH+]2CCCC2)N=N1	REAL300004634277	0	43	0.0	-88.29	350.16	5.08	-83.21
CC1=NC(C(=O)NCC(C2=CC=CO2)[NH+]2CCCC2)=CC=C1C(=O)[O-]	REAL300004634278	0	46	0.0	-59.97	361.51	7.14	-52.83
O=C([O-])C1=CC=C(C(=O)NCC(C2=CC=CO2)[NH+]2CCCC2)C=C1	REAL300004634279	0	44	0.0	-73.15	348.33	8.40	-64.75
O=C([O-])[C@@H]1CC[C@H](C(=O)NCC(C2=CC=CO2)[NH+]2CCCC2)C1	REAL300004634280	0	47	0.0	-79.76	355.30	7.89	-71.87
O=C([O-])CC1=CC=CC(C(=O)NCC(C2=CC=CO2)[NH+]2CCCC2)=C1	REAL300004634281	0	47	0.0	-77.73	369.97	9.12	-68.61
O=C([O-])CC1=C(C(=O)NCC(C2=CC=CO2)[NH+]2CCCC2)C=CO1	REAL300004634282	1	44	0.0	-72.93	350.78	7.32	-65.61
CC1=COC(CC(=O)[O-])=C1C(=O)NCC(C1=CC=CO1)[NH+]1CCCC1	REAL300004634283	1	47	0.0	-71.03	377.62	7.94	-63.09
O=C([O-])C1=CC=NC(C(=O)NCC(C2=CC=CO2)[NH+]2CCCC2)=C1	REAL300004634284	1	43	0.0	-68.50	345.95	6.69	-61.81
O=C([O-])C12CC(C(=O)NCC(C3=CC=CO3)[NH+]3CCCC3)(C1)C2	REAL300004634285	0	45	0.0	-69.67	351.78	7.98	-61.69
O=C([O-])C1(C(=O)NCC(C2=CC=CO2)[NH+]2CCCC2)CCC1	REAL300004634286	0	44	0.0	-46.15	334.73	7.38	-38.77
O=C([O-])C1CCC(CC(=O)NCC(C2=CC=CO2)[NH+]2CCCC2)CC1	REAL300004634287	0	53	0.0	-80.87	393.15	9.34	-71.53
O=C([O-])C12CCC(C(=O)NCC(C3=CC=CO3)[NH+]3CCCC3)(CC1)C2	REAL300004634288	0	51	0.0	-83.44	381.79	8.78	-74.66
O=C([O-])C12CCC(C(=O)NCC(C3=CC=CO3)[NH+]3CCCC3)(CC1)CC2	REAL300004634289	0	54	0.0	-76.03	392.02	9.28	-66.75
CC(C)(CC(=O)[O-])CC(=O)NCC(C1=CC=CO1)[NH+]1CCCC1	REAL300004634290	0	49	0.0	-72.26	356.91	7.79	-64.47
CC(CC(=O)[O-])CC(=O)NCC(C1=CC=CO1)[NH+]1CCCC1	REAL300004634291	0	46	0.0	-74.38	347.16	7.41	-66.97
O=C([O-])C1=C2N=CC=C(C(=O)NCC(C3=CC=CO3)[NH+]3CCCC3)N2N=C1	REAL300004634292	1	46	0.0	-67.01	369.68	7.66	-59.35
O=C([O-])CC1=C(C(=O)NCC(C2=CC=CO2)[NH+]2CCCC2)NC2=CC=CC=C21	REAL300004634293	0	51	0.0	-79.43	400.48	9.12	-70.31
O=C([O-])C1=CC(C(=O)NCC(C2=CC=CO2)[NH+]2CCCC2)=NO1	REAL300004634294	1	40	0.0	-57.65	329.22	5.96	-51.69
O=C([O-])C1(C(=O)NCC(C2=CC=CO2)[NH+]2CCCC2)CCCC1	REAL300004634295	0	47	0.0	-49.92	351.60	8.01	-41.91
O=C([O-])C1=CC=C2CCCC(CC(=O)NCC(C3=CC=CO3)[NH+]3CCCC3)C2=C1	REAL300004634296	0	57	0.0	-67.57	427.23	11.30	-56.27
CC1=C(C(=O)NCC(C2=CC=CO2)[NH+]2CCCC2)C=C(C(=O)[O-])O1	REAL300004634297	1	44	0.0	-61.31	350.94	7.49	-53.82
CC1=C(C(=O)[O-])OC(C(=O)NCC(C2=CC=CO2)[NH+]2CCCC2)=C1	REAL300004634298	1	44	0.0	-54.21	352.70	7.38	-46.83
O=C([O-])C1=CN(CC(=O)NCC(C2=CC=CO2)[NH+]2CCCC2)N=C1	REAL300004634299	0	44	0.0	-83.72	354.60	6.48	-77.24
O=C([O-])C=CC1=CC=C(C(=O)NCC(C2=CC=CO2)[NH+]2CCCC2)O1	REAL300004634300	1	45	0.0	-60.10	367.34	7.94	-52.16
O=C([O-])C1(C(=O)NCC(C2=CC=CO2)[NH+]2CCCC2)CC2(CCC2)C1	REAL300004634301	0	51	0.0	-50.96	381.13	8.70	-42.26
O=C([O-])COC1=CC=C(C(=O)NCC(C2=CC=CO2)[NH+]2CCCC2)C=C1	REAL300004634302	0	48	0.0	-73.93	379.45	8.67	-65.26
O=C([O-])C1=NN(C2=CC=CC=C2)C(C(=O)NCC(C2=CC=CO2)[NH+]2CCCC2)C1	REAL300004634303	0	53	0.0	-82.34	416.58	8.94	-73.40
O=C([O-])CSCCC(=O)NCC(C1=CC=CO1)[NH+]1CCCC1	REAL300004634304	0	44	0.0	-70.55	357.58	7.56	-62.99
O=C([O-])C1=CC=C(C(=O)NCC(C2=CC=CO2)[NH+]2CCCC2)N=C1	REAL300004634305	1	43	0.0	-59.49	345.19	6.63	-52.86
CN1N=C(C(=O)[O-])C=C1C(=O)NCC(C1=CC=CO1)[NH+]1CCCC1	REAL300004634306	0	44	0.0	-66.87	350.03	6.08	-60.79
C[C@@H]1C[C@H](C(=O)NCC(C2=CC=CO2)[NH+]2CCCC2)O[C@H]1C(=O)[O-]	REAL300004634307	0	48	0.0	-77.43	370.65	7.91	-69.52
CC(C)(CCC(=O)[O-])C(=O)NCC(C1=CC=CO1)[NH+]1CCCC1	REAL300004634308	0	49	0.0	-78.17	365.71	7.91	-70.26
O=C([O-])CC1=CC=C(C(=O)NCC(C2=CC=CO2)[NH+]2CCCC2)C=C1	REAL300004634309	0	47	0.0	-69.10	370.63	9.17	-59.93
O=C([O-])C=CC1=CC=C(C(=O)NCC(C2=CC=CO2)[NH+]2CCCC2)C=C1	REAL300004634310	0	48	0.0	-75.69	380.52	9.68	-66.01
O=C(C=CC1=CC(C(=O)[O-])=CO1)NCC(C1=CC=CO1)[NH+]1CCCC1	REAL300004634311	0	45	0.0	-73.91	367.42	7.84	-66.07
O=C([O-])CCC1=CC=CC=C1C(=O)NCC(C1=CC=CO1)[NH+]1CCCC1	REAL300004634312	0	50	0.0	-79.91	383.58	9.95	-69.96
O=C([O-])C1=C(COCC(=O)NCC(C2=CC=CO2)[NH+]2CCCC2)OC=N1	REAL300004634313	0	47	0.0	-80.49	381.12	4.15	-76.34
O=C(C=CC1=CC=C(C(=O)[O-])O1)NCC(C1=CC=CO1)[NH+]1CCCC1	REAL300004634314	0	45	0.0	-66.37	368.96	8.20	-58.17
O=C([O-])[C@@H]1CC[C@H](C(=O)NCC(C2=CC=CO2)[NH+]2CCCC2)C1	REAL300004634315	0	47	0.0	-79.76	355.30	7.89	-71.87
CC1=CC=C(C(=O)NCC(C2=CC=CO2)[NH+]2CCCC2)C=C1C(=O)[O-]	REAL300004634316	0	47	0.0	-83.65	364.09	8.92	-74.73
O=C([O-])C1=CN=CC(C(=O)NCC(C2=CC=CO2)[NH+]2CCCC2)=C1	REAL300004634317	0	43	0.0	-76.20	342.95	6.56	-69.64
CC1=NC=C(C(=O)[O-])C=C1C(=O)NCC(C1=CC=CO1)[NH+]1CCCC1	REAL300004634318	0	46	0.0	-54.59	359.24	7.18	-47.41
O=C([O-])C1=NN(CC(=O)NCC(C2=CC=CO2)[NH+]2CCCC2)C=C1	REAL300004634319	0	44	0.0	-95.35	354.41	6.58	-88.77
O=C([O-])C1=NN(CCCC(=O)NCC(C2=CC=CO2)[NH+]2CCCC2)C=C1	REAL300004634320	0	50	0.0	-95.07	398.03	7.95	-87.12
O=C([O-])[C@@H]1CC[C@@H]1C(=O)NCC(C1=CC=CO1)[NH+]1CCCC1	REAL300004634321	0	44	0.0	-59.60	335.83	7.21	-52.39
O=C([O-])CC[C@@H]1CC[C@H](C(=O)NCC(C2=CC=CO2)[NH+]2CCCC2)O1	REAL300004634322	0	51	0.0	-78.92	400.89	8.30	-70.62
O=C(CC[C@@H]1C[C@H](C(=O)[O-])CO1)NCC(C1=CC=CO1)[NH+]1CCCC1	REAL300004634323	0	51	0.0	-71.82	399.68	7.19	-64.63
O=C([O-])[C@@H]1CC[C@@H]1C(=O)NCC(C1=CC=CO1)[NH+]1CCCC1	REAL300004634324	0	44	0.0	-59.60	335.83	7.21	-52.39
CC1=C(C(=O)NCC(C2=CC=CO2)[NH+]2CCCC2)OC(C(=O)[O-])=C1	REAL300004634325	1	44	0.0	-54.23	352.59	7.48	-46.75
O=C([O-])[C@H]1C2C=CC(CC2)[C@H]1C(=O)NCC(C1=CC=CO1)[NH+]1CCCC1	REAL300004634326	0	52	0.0	-44.35	366.35	10.33	-34.02
CC(C)C(C(=O)[O-])C(=O)NCC(C1=CC=CO1)[NH+]1CCCC1	REAL300004634327	0	46	0.0	-50.58	341.46	7.23	-43.35
O=C([O-])[C@@H]1CCCC[C@@H]1C(=O)NCC(C1=CC=CO1)[NH+]1CCCC1	REAL300004634328	0	50	0.0	-70.25	361.73	9.16	-61.09
O=C([O-])C1CCC[N@H+](CC(=O)NCC(C2=CC=CO2)N2CCCC2)C1	REAL300004634329	0	52	0.0	-48.90	388.97	6.30	-42.60
O=C([O-])C1CCC[N@@H+](CC(=O)NCC(C2=CC=CO2)N2CCCC2)C1	REAL300004634329	1	52	0.0	-48.37	382.71	6.28	-42.09
O=C([O-])C1(C(=O)NCC(C2=CC=CO2)[NH+]2CCCC2)CC1C1=CC=CC=C1	REAL300004634330	0	51	0.0	-39.33	388.34	10.23	-29.10
O=C([O-])CC1=C(C(=O)NCC(C2=CC=CO2)[NH+]2CCCC2)NC2=CC=CC=C21	REAL300004634331	0	51	0.0	-79.43	400.48	9.12	-70.31
O=C([O-])C1=CN(CC(=O)NCC(C2=CC=CO2)[NH+]2CCCC2)C2=CC=CC=C12	REAL300004634332	0	51	0.0	-96.36	406.46	10.51	-85.85
O=C([O-])C1CC12CC(C(=O)NCC(C1=CC=CO1)[NH+]1CCCC1)C2	REAL300004634333	0	48	0.0	-66.72	373.23	8.82	-57.90
O=C([O-])[C@H]1C[C@@H](C(=O)NCC(C2=CC=CO2)[NH+]2CCCC2)C1	REAL300004634334	0	44	0.0	-75.20	340.04	7.39	-67.81
CC(C)[C@@]1(C(=O)[O-])C[C@@H]1C(=O)NCC(C1=CC=CO1)[NH+]1CCCC1	REAL300004634335	0	50	0.0	-73.59	388.33	9.01	-64.58
CC1=CC=C(C(=O)[O-])C=C1C(=O)NCC(C1=CC=CO1)[NH+]1CCCC1	REAL300004634336	0	47	0.0	-54.50	363.81	8.98	-45.52
CC1(C(=O)[O-])CC(C(=O)NCC(C2=CC=CO2)[NH+]2CCCC2)C1	REAL300004634337	0	47	0.0	-60.78	356.91	7.77	-53.01
O=C([O-])C1=C(C(=O)NCC(C2=CC=CO2)[NH+]2CCCC2)C=CS1	REAL300004634338	1	41	0.0	-77.94	335.44	8.36	-69.58
O=C([O-])C1=NNC(C(=O)NCC(C2=CC=CO2)[NH+]2CCCC2)=C1	REAL300004634339	1	41	0.0	-77.45	331.67	4.78	-72.67
CC1=C(C(=O)[O-])C=NC=C1C(=O)NCC(C1=CC=CO1)[NH+]1CCCC1	REAL300004634340	0	46	0.0	-73.39	353.66	7.18	-66.21
CCCC(C(=O)[O-])C(=O)NCC(C1=CC=CO1)[NH+]1CCCC1	REAL300004634341	0	46	0.0	-53.84	355.59	7.30	-46.54
CC1=CC(C(=O)[O-])=CC=C1C(=O)NCC(C1=CC=CO1)[NH+]1CCCC1	REAL300004634342	0	47	0.0	-73.28	364.48	9.08	-64.20
O=C([O-])C1=CC=C(C(=O)NCC(C2=CC=CO2)[NH+]2CCCC2)C(Cl)=C1	REAL300004634343	0	44	0.0	-72.60	360.82	8.90	-63.70
O=C([O-])C1CC2(C1)CC(C(=O)NCC(C1=CC=CO1)[NH+]1CCCC1)C2	REAL300004634344	0	51	0.0	-73.70	397.40	9.22	-64.48
COC1=CC(C(=O)[O-])=NC(C(=O)NCC(C2=CC=CO2)[NH+]2CCCC2)=C1	REAL300004634345	1	47	0.0	-48.54	375.64	5.96	-42.58
CN1C(C(=O)[O-])=CC=C1C(=O)NCC(C1=CC=CO1)[NH+]1CCCC1	REAL300004634346	0	45	0.0	-73.02	350.97	7.61	-65.41
O=C([O-])C1(C(=O)NCC(C2=CC=CO2)[NH+]2CCCC2)CC=CC1	REAL300004634347	0	45	0.0	-46.72	344.96	7.85	-38.87
O=C([O-])CCC1=CC=C(C(=O)NCC(C2=CC=CO2)[NH+]2CCCC2)C=C1	REAL300004634348	0	50	0.0	-73.28	392.03	9.97	-63.31
CC1=NNC(C(=O)NCC(C2=CC=CO2)[NH+]2CCCC2)=C1C(=O)[O-]	REAL300004634349	1	44	0.0	-73.88	343.87	6.24	-67.64
O=C([O-])CC1(CC(=O)NCC(C2=CC=CO2)[NH+]2CCCC2)CC1	REAL300004634350	0	47	0.0	-60.62	359.59	7.91	-52.71
O=C([O-])C1C(F)(F)C12CC(C(=O)NCC(C1=CC=CO1)[NH+]1CCCC1)C2	REAL300004634351	0	48	0.0	-73.05	382.43	8.91	-64.14
O=C([O-])C1=NC(C(=O)NCC(C2=CC=CO2)[NH+]2CCCC2)=CS1	REAL300004634352	1	40	0.0	-48.94	338.02	5.56	-43.38
C[C@]1(C(=O)NCC(C2=CC=CO2)[NH+]2CCCC2)C[C@H]1C(=O)[O-]	REAL300004634353	0	44	0.0	-49.75	341.95	7.41	-42.34
CC1=C(C(=O)NCC(C2=CC=CO2)[NH+]2CCCC2)C=C(C(=O)[O-])S1	REAL300004634354	0	44	0.0	-56.79	357.07	8.19	-48.60
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CC1=CC(N2CC[NH+](C)CC2)=CC=C1NC(=O)C1=CC(C(=O)[O-])=CC([N+](=O)[O-])=C1	REAL300004634514	0	51	0.0	-67.84	406.98	9.66	-58.18
CC1=CC(N2CC[NH+](C)CC2)=CC=C1NC(=O)CCC1=CC=CC=C1C(=O)[O-]	REAL300004634515	0	55	0.0	-79.05	416.16	10.25	-68.80
CC1=CC(N2CC[NH+](C)CC2)=CC=C1NC(=O)CC1=CC=CC(C(=O)[O-])=C1	REAL300004634516	0	52	0.0	-85.32	403.46	9.66	-75.66
CC1=CC(N2CC[NH+](C)CC2)=CC=C1NC(=O)C1CCCC(C(=O)[O-])C1	REAL300004634517	0	55	0.0	-82.27	404.69	9.20	-73.07
CC1=CC(N2CC[NH+](C)CC2)=CC=C1NC(=O)C1=CC=C(C(=O)[O-])N=C1	REAL300004634518	0	48	0.0	-77.63	374.69	7.21	-70.42
CC1=CC(N2CC[NH+](C)CC2)=CC=C1NC(=O)C1=CC=C(C(=O)[O-])C=N1	REAL300004634519	0	48	0.0	-70.98	376.20	7.25	-63.73
CC1=CC(N2CC[NH+](C)CC2)=CC=C1NC(=O)CC(C)(C)CC(=O)[O-]	REAL300004634520	0	54	0.0	-76.23	387.96	8.41	-67.82
CC1=CC(N2CC[NH+](C)CC2)=CC=C1NC(=O)C1=CC=C(C(=O)[O-])C=C1F	REAL300004634521	0	49	0.0	-76.21	383.33	9.07	-67.14
CC1=CC(N2CC[NH+](C)CC2)=CC=C1NC(=O)C1=CN=C(C(=O)[O-])C=N1	REAL300004634522	0	47	0.0	-71.96	371.76	5.39	-66.57
CC1=CC(N2CC[NH+](C)CC2)=CC=C1NC(=O)[C@H]1CC[C@H](C(=O)[O-])CC1	REAL300004634523	0	55	0.0	-76.92	405.22	9.22	-67.70
CC1=CC(N2CC[NH+](C)CC2)=CC=C1NC(=O)C1CCC(C(=O)[O-])CC1	REAL300004634524	0	55	0.0	-77.09	405.70	9.26	-67.83
CC1=CC(N2CC[NH+](C)CC2)=CC=C1NC(=O)CC1=CC=C(C(=O)[O-])C=C1	REAL300004634525	0	52	0.0	-84.93	403.48	9.66	-75.27
CC1=CC(N2CC[NH+](C)CC2)=CC=C1NC(=O)CN1C=C(C(=O)[O-])N=N1	REAL300004634526	0	48	0.0	-88.55	380.62	5.64	-82.91
CC1=CC(N2CC[NH+](C)CC2)=CC=C1NC(=O)C1=CC=C(C(=O)[O-])C(C)=N1	REAL300004634527	0	51	0.0	-70.33	393.29	7.82	-62.51
CC1=CC(N2CC[NH+](C)CC2)=CC=C1NC(=O)C1=CC=C(C(=O)[O-])C=C1	REAL300004634528	0	49	0.0	-76.90	378.78	8.99	-67.91
CC1=CC(N2CC[NH+](C)CC2)=CC=C1NC(=O)[C@H]1CC[C@@H](C(=O)[O-])C1	REAL300004634529	0	52	0.0	-80.55	385.91	8.52	-72.03
CC1=CC(N2CC[NH+](C)CC2)=CC=C1NC(=O)C1=CC=CC(CC(=O)[O-])=C1	REAL300004634530	0	52	0.0	-80.22	401.01	9.76	-70.46
CC1=CC(N2CC[NH+](C)CC2)=CC=C1NC(=O)C1=C(CC(=O)[O-])OC=C1	REAL300004634531	0	49	0.0	-81.94	381.27	7.90	-74.04
CC1=CC(N2CC[NH+](C)CC2)=CC=C1NC(=O)C1=CC(C(=O)[O-])=CC=N1	REAL300004634532	0	48	0.0	-76.09	376.38	7.27	-68.82
CC1=CC(N2CC[NH+](C)CC2)=CC=C1NC(=O)CC1CCC(C(=O)[O-])CC1	REAL300004634533	0	58	0.0	-80.75	423.61	9.91	-70.84
CC1=CC(N2CC[NH+](C)CC2)=CC=C1NC(=O)CC(C)(C)CC(=O)[O-]	REAL300004634534	0	54	0.0	-76.23	387.96	8.41	-67.82
CC1=CC(N2CC[NH+](C)CC2)=CC=C1NC(=O)CCCC(=O)[O-]	REAL300004634535	0	48	0.0	-80.13	365.61	7.59	-72.54
CC1=CC(N2CC[NH+](C)CC2)=CC=C1NC(=O)CC(C)CC(=O)[O-]	REAL300004634536	0	51	0.0	-78.62	378.21	8.03	-70.59
CC1=CC(N2CC[NH+](C)CC2)=CC=C1NC(=O)C1=CC=NC2=C(C(=O)[O-])C=NN21	REAL300004634537	0	51	0.0	-84.96	400.68	8.29	-76.67
CC1=C(C(=O)NC2=CC=C(N3CC[NH+](C)CC3)C=C2C)C=C(C(=O)[O-])O1	REAL300004634538	0	49	0.0	-74.42	382.97	8.19	-66.23
CC1=C(C(=O)[O-])OC(C(=O)NC2=CC=C(N3CC[NH+](C)CC3)C=C2C)=C1	REAL300004634539	0	49	0.0	-72.20	383.14	7.97	-64.23
CC1=CC(N2CC[NH+](C)CC2)=CC=C1NC(=O)CN1C=C(C(=O)[O-])C=N1	REAL300004634540	0	49	0.0	-85.38	385.55	7.13	-78.25
CC1=CC(N2CC[NH+](C)CC2)=CC=C1NC(=O)C1=CC=C(C=CC(=O)[O-])O1	REAL300004634541	0	50	0.0	-74.56	398.34	8.58	-65.98
CC1=CC(N2CC[NH+](C)CC2)=CC=C1NC(=O)C1=CC=C(OCC(=O)[O-])C=C1	REAL300004634542	0	53	0.0	-76.60	409.79	9.28	-67.32
CC1=CC(N2CC[NH+](C)CC2)=CC=C1NC(=O)CCSCC(=O)[O-]	REAL300004634543	0	49	0.0	-75.37	388.64	8.17	-67.20
CC1=CC(N2CC[NH+](C)CC2)=CC=C1NC(=O)C1=CC=C(C(=O)[O-])C=N1	REAL300004634544	0	48	0.0	-70.98	376.20	7.25	-63.73
CC1=CC(N2CC[NH+](C)CC2)=CC=C1NC(=O)COCC(=O)[O-]	REAL300004634545	0	46	0.0	-82.64	357.74	6.74	-75.90
CC1=CC(N2CC[NH+](C)CC2)=CC=C1NC(=O)C1=CC(C(=O)[O-])=NN1C	REAL300004634546	0	49	0.0	-85.21	378.30	6.81	-78.40
CC1=CC(N2CC[NH+](C)CC2)=CC=C1NC(=O)[C@H]1C[C@@H](C)[C@H](C(=O)[O-])O1	REAL300004634547	0	53	0.0	-83.29	402.11	8.44	-74.85
CC1=CC(N2CC[NH+](C)CC2)=CC=C1NC(=O)C1=CC=C(CC(=O)[O-])C=C1	REAL300004634548	0	52	0.0	-75.39	400.98	9.77	-65.62
CC1=CC(N2CC[NH+](C)CC2)=CC=C1NC(=O)C1=CC=C(C=CC(=O)[O-])C=C1	REAL300004634549	0	53	0.0	-78.46	410.86	10.28	-68.18
CC1=CC(N2CC[NH+](C)CC2)=CC=C1NC(=O)C=CC1=CC(C(=O)[O-])=CO1	REAL300004634550	0	50	0.0	-77.17	397.86	8.45	-68.72
CC1=CC(N2CC[NH+](C)CC2)=CC=C1NC(=O)C=CC1=CC=C(C(=O)[O-])O1	REAL300004634551	0	50	0.0	-76.76	399.38	8.80	-67.96
CC1=CC(N2CC[NH+](C)CC2)=CC=C1NC(=O)[C@H]1CC[C@@H](C(=O)[O-])C1	REAL300004634552	0	52	0.0	-80.55	385.91	8.52	-72.03
CC1=CC=C(C(=O)NC2=CC=C(N3CC[NH+](C)CC3)C=C2C)C=C1C(=O)[O-]	REAL300004634553	0	52	0.0	-85.48	394.64	9.51	-75.97
CC1=CC(N2CC[NH+](C)CC2)=CC=C1NC(=O)C1=CN=CC(C(=O)[O-])=C1	REAL300004634554	0	48	0.0	-77.02	373.98	7.20	-69.82
CC1=CC(N2CC[NH+](C)CC2)=CC=C1NC(=O)C1=CC(C(=O)[O-])=CN=C1C	REAL300004634555	0	51	0.0	-69.92	390.98	7.89	-62.03
CC1=CC(N2CC[NH+](C)CC2)=CC=C1NC(=O)CN1C=CC(C(=O)[O-])=N1	REAL300004634556	0	49	0.0	-93.30	384.87	7.15	-86.15
CC1=CC(N2CC[NH+](C)CC2)=CC=C1NC(=O)CCCN1C=CC(C(=O)[O-])=N1	REAL300004634557	0	55	0.0	-93.68	428.50	8.52	-85.16
CC1=CC(N2CC[NH+](C)CC2)=CC=C1NC(=O)[C@H]1CC[C@H]1C(=O)[O-]	REAL300004634558	0	49	0.0	-86.06	365.24	8.80	-77.26
CC1=CC(N2CC[NH+](C)CC2)=CC=C1NC(=O)[C@H]1CC[C@@H](CCC(=O)[O-])O1	REAL300004634559	0	56	0.0	-83.37	422.44	8.79	-74.58
CC1=CC(N2CC[NH+](C)CC2)=CC=C1NC(=O)CC[C@@H]1C[C@H](C(=O)[O-])CO1	REAL300004634560	0	56	0.0	-75.61	421.97	7.84	-67.77
CC1=CC(N2CC[NH+](C)CC2)=CC=C1NC(=O)[C@H]1CC[C@H]1C(=O)[O-]	REAL300004634561	0	49	0.0	-86.06	365.24	8.80	-77.26
CC1=C(C(=O)NC2=CC=C(N3CC[NH+](C)CC3)C=C2C)OC(C(=O)[O-])=C1	REAL300004634562	0	49	0.0	-71.99	383.03	8.07	-63.92
CC1=CC(N2CC[NH+](C)CC2)=CC=C1NC(=O)[C@@H]1C2C=CC(CC2)[C@@H]1C(=O)[O-]	REAL300004634563	0	57	0.0	-66.98	401.87	10.11	-56.87
CC1=CC(N2CC[NH+](C)CC2)=CC=C1NC(=O)C(C(=O)[O-])C(C)C	REAL300004634564	0	51	0.0	-68.91	374.53	8.04	-60.87
CC1=CC(N2CC[NH+](C)CC2)=CC=C1NC(=O)[C@H]1CCCC[C@H]1C(=O)[O-]	REAL300004634565	0	55	0.0	-81.35	392.42	9.59	-71.76
CC1=CC(N2CC[NH+](C)CC2)=CC=C1NC(=O)CN1CCCC(C(=O)[O-])C1	REAL300004634566	1	57	0.0	-75.26	418.00	7.03	-68.23
CC1=CC(N2CC[NH+](C)CC2)=CC=C1NC(=O)C1CC2(CC2C(=O)[O-])C1	REAL300004634567	0	53	0.0	-74.29	401.19	9.34	-64.95
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CC1=CC(N2CC[NH+](C)CC2)=CC=C1NC(=O)[C@H]1C[C@]1(C(=O)[O-])C(C)C	REAL300004634569	0	55	0.0	-85.63	406.93	10.02	-75.61
CC1=CC=C(C(=O)[O-])C=C1C(=O)NC1=CC=C(N2CC[NH+](C)CC2)C=C1C	REAL300004634570	0	52	0.0	-73.60	394.60	9.69	-63.91
CC1=CC(N2CC[NH+](C)CC2)=CC=C1NC(=O)C1CC(C)(C(=O)[O-])C1	REAL300004634571	0	52	0.0	-76.19	383.78	8.26	-67.93
CC1=CC(N2CC[NH+](C)CC2)=CC=C1NC(=O)C1=CC(C(=O)[O-])=NN1	REAL300004634572	0	46	0.0	-80.10	362.69	5.42	-74.68
CC1=CC(N2CC[NH+](C)CC2)=CC=C1NC(=O)C1=CN=CC(C(=O)[O-])=C1C	REAL300004634573	0	51	0.0	-74.63	384.28	7.78	-66.85
CCCC(C(=O)[O-])C(=O)NC1=CC=C(N2CC[NH+](C)CC2)C=C1C	REAL300004634574	0	51	0.0	-72.23	385.21	8.20	-64.03
CC1=CC(N2CC[NH+](C)CC2)=CC=C1NC(=O)C1=CC=C(C(=O)[O-])C=C1C	REAL300004634575	0	52	0.0	-77.36	394.58	9.66	-67.70
CC1=CC(N2CC[NH+](C)CC2)=CC=C1NC(=O)C1=CC=C(C(=O)[O-])C=C1Cl	REAL300004634576	0	49	0.0	-74.95	391.29	9.49	-65.46
CC1=CC(N2CC[NH+](C)CC2)=CC=C1NC(=O)C1CC2(CC(C(=O)[O-])C2)C1	REAL300004634577	0	56	0.0	-78.68	420.72	9.89	-68.79
COC1=CC(C(=O)[O-])=NC(C(=O)NC2=CC=C(N3CC[NH+](C)CC3)C=C2C)=C1	REAL300004634578	0	52	0.0	-72.17	406.66	6.58	-65.59
CC1=CC(N2CC[NH+](C)CC2)=CC=C1NC(=O)C1=CC=C(C(=O)[O-])N1C	REAL300004634579	0	50	0.0	-73.27	378.52	8.40	-64.87
CC1=CC(N2CC[NH+](C)CC2)=CC=C1NC(=O)C1=CC=C(CCC(=O)[O-])C=C1	REAL300004634580	0	55	0.0	-76.08	422.38	10.57	-65.51
CC1=CC(N2CC[NH+](C)CC2)=CC=C1NC(=O)CC1(CC(=O)[O-])CC1	REAL300004634581	0	52	0.0	-72.70	389.79	8.74	-63.96
CC1=CC(N2CC[NH+](C)CC2)=CC=C1NC(=O)C1=CSC(C(=O)[O-])=N1	REAL300004634582	0	45	0.0	-70.98	368.47	6.13	-64.85
COC(C(=O)[O-])C(=O)NC1=CC=C(N2CC[NH+](C)CC2)C=C1C	REAL300004634583	0	46	0.0	-72.73	354.42	6.62	-66.11
CC1=CC(N2CC[NH+](C)CC2)=CC=C1NC(=O)[C@@]1(C)C[C@H]1C(=O)[O-]	REAL300004634584	0	49	0.0	-81.46	372.94	8.56	-72.90
CC1=C(C(=O)NC2=CC=C(N3CC[NH+](C)CC3)C=C2C)C=C(C(=O)[O-])S1	REAL300004634585	0	49	0.0	-73.01	388.08	8.84	-64.17
CC1=CC(N2CC[NH+](C)CC2)=CC=C1NC(=O)CCC1=CC=CN=C1C(=O)[O-]	REAL300004634586	0	54	0.0	-82.42	413.23	8.44	-73.98
CC1=CC(N2CC[NH+](C)CC2)=CC=C1NC(=O)/C=C/C1=CC=C(C(=O)[O-])C=C1	REAL300004634587	0	53	0.0	-81.60	413.59	10.18	-71.42
CC1=CC(N2CC[NH+](C)CC2)=CC=C1NC(=O)C1=CC2=C(N1)C(C(=O)[O-])=CS2	REAL300004634588	0	50	0.0	-73.98	403.99	8.01	-65.97
CC1=CC(N2CC[NH+](C)CC2)=CC=C1NC(=O)C1=CC2=C(C=C(C(=O)[O-])S2)N1	REAL300004634589	0	50	0.0	-77.59	404.17	8.15	-69.44
CC1=CC(N2CC[NH+](C)CC2)=CC=C1NC(=O)C1=CC2=C(N1)C(C(=O)[O-])=CO2	REAL300004634590	0	50	0.0	-74.02	395.34	7.14	-66.88
CC1=CC(N2CC[NH+](C)CC2)=CC=C1NC(=O)C1=CC=CC(C(=O)[O-])=C1C	REAL300004634591	0	52	0.0	-81.10	388.76	9.56	-71.54
CC1=CC(N2CC[NH+](C)CC2)=CC=C1NC(=O)C=CC1=CC=C(C(=O)[O-])N=C1	REAL300004634592	0	52	0.0	-82.74	409.09	8.40	-74.34
CC1=CC(N2CC[NH+](C)CC2)=CC=C1NC(=O)C1=CC(C(=O)[O-])=CS1	REAL300004634593	0	46	0.0	-80.39	372.03	8.01	-72.38
CC1=CC(N2CC[NH+](C)CC2)=CC=C1NC(=O)[C@@H]1[C@H]2CC[C@H](O2)[C@@H]1C(=O)[O-]	REAL300004634594	0	54	0.0	-75.26	394.99	7.53	-67.73
CC1=CC(N2CC[NH+](C)CC2)=CC=C1NC(=O)[C@@]1(C(C)C)C[C@H]1C(=O)[O-]	REAL300004634595	0	55	0.0	-77.83	408.65	9.20	-68.63
CC1=CC(C(=O)[O-])=CC=C1CC(=O)NC1=CC=C(N2CC[NH+](C)CC2)C=C1C	REAL300004634596	0	55	0.0	-87.11	420.17	10.14	-76.97
CC1=CC(N2CC[NH+](C)CC2)=CC=C1NC(=O)CC1=CC(C(=O)[O-])=CS1	REAL300004634597	0	49	0.0	-84.95	395.02	8.80	-76.15
CC1=CC(N2CC[NH+](C)CC2)=CC=C1NC(=O)CC1=CC=C(C(=O)[O-])C(F)=C1	REAL300004634598	0	52	0.0	-87.35	408.01	9.69	-77.66
CC1=CC(N2CC[NH+](C)CC2)=CC=C1NC(=O)[C@H]1[C@@H](C(=O)[O-])C1(C)C	REAL300004634599	0	52	0.0	-75.06	386.40	8.59	-66.47
C[C@@H](NC(=O)C[N@@H+]1CCCC(C(=O)[O-])C1)C1=CC=C(Br)C=C1	REAL300004634692	0	43	0.0	-47.29	348.56	8.45	-38.84
C[C@@H](NC(=O)C[N@H+]1CCCC(C(=O)[O-])C1)C1=CC=C(Br)C=C1	REAL300004634692	1	43	0.0	-49.02	349.38	8.91	-40.11
CC[NH+]1CCN(C2=CC=C(NC(=O)C3=CC=C(C(=O)[O-])C=C3)C(C)=C2)CC1	REAL300004634741	0	52	0.0	-76.03	396.53	9.68	-66.35
CC[NH+]1CCN(C2=CC=C(NC(=O)C3=CC=CC(OCC(=O)[O-])=C3)C(C)=C2)CC1	REAL300004634742	0	56	0.0	-81.48	427.63	9.95	-71.53
CC[NH+]1CCN(C2=CC=C(NC(=O)C3=CC=CC(C(=O)[O-])=C3)C(C)=C2)CC1	REAL300004634743	0	52	0.0	-84.51	396.55	9.67	-74.84
CC[NH+]1CCN(C2=CC=C(NC(=O)C3=CC=C(C(=O)[O-])S3)C(C)=C2)CC1	REAL300004634744	0	49	0.0	-71.98	390.83	8.84	-63.14
CC[NH+]1CCN(C2=CC=C(NC(=O)C3=CC=CC(C(=O)[O-])=N3)C(C)=C2)CC1	REAL300004634745	0	51	0.0	-73.28	394.65	7.94	-65.34
CC[NH+]1CCN(C2=CC=C(NC(=O)CCC3=CC=C(C(=O)[O-])C=C3)C(C)=C2)CC1	REAL300004634746	0	58	0.0	-80.83	442.61	11.15	-69.68
CC[NH+]1CCN(C2=CC=C(NC(=O)C3=CC=NC(C(=O)[O-])=C3)C(C)=C2)CC1	REAL300004634747	0	51	0.0	-86.22	392.63	7.90	-78.32
CC[NH+]1CCN(C2=CC=C(NC(=O)C=CC3=CC=C(C(=O)[O-])C=C3)C(C)=C2)CC1	REAL300004634748	0	56	0.0	-79.98	431.04	10.86	-69.12
CC[NH+]1CCN(C2=CC=C(NC(=O)C3=CC=C(C(=O)[O-])O3)C(C)=C2)CC1	REAL300004634749	0	49	0.0	-70.07	382.96	8.07	-62.00
CC[NH+]1CCN(C2=CC=C(NC(=O)CCC3=CC=CC=C3C(=O)[O-])C(C)=C2)CC1	REAL300004634750	0	58	0.0	-77.33	433.40	10.88	-66.45
CC[NH+]1CCN(C2=CC=C(NC(=O)CC3=CC=CC(C(=O)[O-])=C3)C(C)=C2)CC1	REAL300004634751	0	55	0.0	-85.17	421.21	10.33	-74.84
CC[NH+]1CCN(C2=CC=C(NC(=O)C3(C(=O)[O-])CC3)C(C)=C2)CC1	REAL300004634752	0	49	0.0	-67.57	369.80	8.21	-59.36
CC[NH+]1CCN(C2=CC=C(NC(=O)C3(C(=O)[O-])CC3)C(C)=C2)CC1	REAL300004634753	0	49	0.0	-67.57	369.80	8.21	-59.36
CC[NH+]1CCN(C2=CC=C(NC(=O)C3CCCC(C(=O)[O-])C3)C(C)=C2)CC1	REAL300004634754	0	58	0.0	-81.06	423.37	9.92	-71.14
CC[NH+]1CCN(C2=CC=C(NC(=O)C3=CC=C(C(=O)[O-])N=C3)C(C)=C2)CC1	REAL300004634755	0	51	0.0	-76.68	392.42	7.88	-68.80
CC[NH+]1CCN(C2=CC=C(NC(=O)C3=CC=C(C(=O)[O-])C=N3)C(C)=C2)CC1	REAL300004634756	0	51	0.0	-69.61	393.94	7.93	-61.68
CC[NH+]1CCN(C2=CC=C(NC(=O)CC(C)(C)CC(=O)[O-])C(C)=C2)CC1	REAL300004634757	0	57	0.0	-74.96	405.70	9.09	-65.87
CC[NH+]1CCN(C2=CC=C(NC(=O)C3=CC=C(C(=O)[O-])C=C3F)C(C)=C2)CC1	REAL300004634758	0	52	0.0	-75.53	401.06	9.74	-65.79
CC[NH+]1CCN(C2=CC=C(NC(=O)C3=CN=C(C(=O)[O-])C=N3)C(C)=C2)CC1	REAL300004634759	0	50	0.0	-70.56	389.00	6.02	-64.54
CC[NH+]1CCN(C2=CC=C(NC(=O)[C@H]3CC[C@H](C(=O)[O-])CC3)C(C)=C2)CC1	REAL300004634760	0	58	0.0	-76.09	421.97	9.85	-66.24
CC[NH+]1CCN(C2=CC=C(NC(=O)C3CCC(C(=O)[O-])CC3)C(C)=C2)CC1	REAL300004634761	0	58	0.0	-76.23	422.45	9.89	-66.34
CC[NH+]1CCN(C2=CC=C(NC(=O)CC3=CC=C(C(=O)[O-])C=C3)C(C)=C2)CC1	REAL300004634762	0	55	0.0	-85.07	421.21	10.34	-74.73
CC[NH+]1CCN(C2=CC=C(NC(=O)CN3C=C(C(=O)[O-])N=N3)C(C)=C2)CC1	REAL300004634763	0	51	0.0	-87.37	398.36	6.32	-81.05
CC[NH+]1CCN(C2=CC=C(NC(=O)C3=CC=C(C(=O)[O-])C(C)=N3)C(C)=C2)CC1	REAL300004634764	0	54	0.0	-69.15	409.94	8.44	-60.71
CC[NH+]1CCN(C2=CC=C(NC(=O)C3=CC=C(C(=O)[O-])C=C3)C(C)=C2)CC1	REAL300004634765	0	52	0.0	-76.03	396.53	9.68	-66.35
CC[NH+]1CCN(C2=CC=C(NC(=O)[C@H]3CC[C@@H](C(=O)[O-])C3)C(C)=C2)CC1	REAL300004634766	0	55	0.0	-79.06	403.64	9.20	-69.86
CC[NH+]1CCN(C2=CC=C(NC(=O)C3=CC=CC(CC(=O)[O-])=C3)C(C)=C2)CC1	REAL300004634767	0	55	0.0	-79.86	418.73	10.43	-69.43
CC[NH+]1CCN(C2=CC=C(NC(=O)C3=C(CC(=O)[O-])OC=C3)C(C)=C2)CC1	REAL300004634768	0	52	0.0	-81.30	399.01	8.58	-72.72
CC[NH+]1CCN(C2=CC=C(NC(=O)C3=C(CC(=O)[O-])OC=C3C)C(C)=C2)CC1	REAL300004634769	0	55	0.0	-72.52	425.84	9.21	-63.31
CC[NH+]1CCN(C2=CC=C(NC(=O)C3=CC(C(=O)[O-])=CC=N3)C(C)=C2)CC1	REAL300004634770	0	51	0.0	-75.74	394.14	7.95	-67.79
CC[NH+]1CCN(C2=CC=C(NC(=O)C34CC(C(=O)[O-])(C3)C4)C(C)=C2)CC1	REAL300004634771	0	53	0.0	-74.81	399.47	9.19	-65.62
CC[NH+]1CCN(C2=CC=C(NC(=O)C3(C(=O)[O-])CCC3)C(C)=C2)CC1	REAL300004634772	0	52	0.0	-67.97	382.82	8.59	-59.38
CC[NH+]1CCN(C2=CC=C(NC(=O)C(C)(C)C(=O)[O-])C(C)=C2)CC1	REAL300004634773	0	51	0.0	-81.06	376.47	8.74	-72.32
CC[NH+]1CCN(C2=CC=C(NC(=O)CC3CCC(C(=O)[O-])CC3)C(C)=C2)CC1	REAL300004634774	0	61	0.0	-73.71	433.00	10.34	-63.37
CC[NH+]1CCN(C2=CC=C(NC(=O)C34CCC(C(=O)[O-])(CC3)C4)C(C)=C2)CC1	REAL300004634775	0	59	0.0	-73.60	429.66	10.01	-63.59
CC[NH+]1CCN(C2=CC=C(NC(=O)C34CCC(C(=O)[O-])(CC3)CC4)C(C)=C2)CC1	REAL300004634776	0	62	0.0	-76.46	441.16	10.60	-65.86
CC[NH+]1CCN(C2=CC=C(NC(=O)CC(C)(C)CC(=O)[O-])C(C)=C2)CC1	REAL300004634777	0	57	0.0	-74.96	405.70	9.09	-65.87
CC[NH+]1CCN(C2=CC=C(NC(=O)CCCC(=O)[O-])C(C)=C2)CC1	REAL300004634778	0	51	0.0	-78.89	383.35	8.27	-70.62
CC[NH+]1CCN(C2=CC=C(NC(=O)CC(C)CC(=O)[O-])C(C)=C2)CC1	REAL300004634779	0	54	0.0	-77.31	395.95	8.71	-68.60
CC[NH+]1CCN(C2=CC=C(NC(=O)C3=NOC(C(=O)[O-])=C3)C(C)=C2)CC1	REAL300004634780	0	48	0.0	-67.49	377.41	7.24	-60.25
CC[NH+]1CCN(C2=CC=C(NC(=O)C3(C(=O)[O-])CCCC3)C(C)=C2)CC1	REAL300004634781	0	55	0.0	-68.90	401.74	9.32	-59.58
CC[NH+]1CCN(C2=CC=C(NC(=O)C3=C(C)OC(C(=O)[O-])=C3)C(C)=C2)CC1	REAL300004634782	0	52	0.0	-73.02	399.69	8.81	-64.21
CC[NH+]1CCN(C2=CC=C(NC(=O)C3=CC(C)=C(C(=O)[O-])O3)C(C)=C2)CC1	REAL300004634783	0	52	0.0	-70.75	400.88	8.65	-62.10
CC[NH+]1CCN(C2=CC=C(NC(=O)CN3C=C(C(=O)[O-])C=N3)C(C)=C2)CC1	REAL300004634784	0	52	0.0	-84.07	403.28	7.81	-76.26
CC[NH+]1CCN(C2=CC=C(NC(=O)C3=CC=C(C=CC(=O)[O-])O3)C(C)=C2)CC1	REAL300004634785	0	53	0.0	-73.15	416.08	9.26	-63.89
CC[NH+]1CCN(C2=CC=C(NC(=O)C3(C(=O)[O-])CC4(CCC4)C3)C(C)=C2)CC1	REAL300004634786	0	59	0.0	-67.15	428.66	10.40	-56.75
CC[NH+]1CCN(C2=CC=C(NC(=O)C3=CC=C(OCC(=O)[O-])C=C3)C(C)=C2)CC1	REAL300004634787	0	56	0.0	-75.77	427.55	9.96	-65.81
CC[NH+]1CCN(C2=CC=C(NC(=O)CCSCC(=O)[O-])C(C)=C2)CC1	REAL300004634788	0	52	0.0	-74.05	406.38	8.85	-65.20
CC[NH+]1CCN(C2=CC=C(NC(=O)C3=CC=C(C(=O)[O-])C=N3)C(C)=C2)CC1	REAL300004634789	0	51	0.0	-69.61	393.94	7.93	-61.68
CC[NH+]1CCN(C2=CC=C(NC(=O)COCC(=O)[O-])C(C)=C2)CC1	REAL300004634790	0	49	0.0	-81.39	375.48	7.42	-73.97
CC[NH+]1CCN(C2=CC=C(NC(=O)C3=CC(C(=O)[O-])=NN3C)C(C)=C2)CC1	REAL300004634791	0	52	0.0	-83.94	396.03	7.49	-76.45
CC[NH+]1CCN(C2=CC=C(NC(=O)[C@H]3C[C@@H](C)[C@H](C(=O)[O-])O3)C(C)=C2)CC1	REAL300004634792	0	56	0.0	-82.04	418.87	9.06	-72.98
CC[NH+]1CCN(C2=CC=C(NC(=O)C(C)(C)CCC(=O)[O-])C(C)=C2)CC1	REAL300004634793	0	57	0.0	-79.98	414.56	9.20	-70.78
CC[NH+]1CCN(C2=CC=C(NC(=O)C3=CC=C(CC(=O)[O-])C=C3)C(C)=C2)CC1	REAL300004634794	0	55	0.0	-74.50	418.73	10.44	-64.06
CC[NH+]1CCN(C2=CC=C(NC(=O)C3=CC=C(C=CC(=O)[O-])C=C3)C(C)=C2)CC1	REAL300004634795	0	56	0.0	-77.51	428.62	10.96	-66.55
CC[NH+]1CCN(C2=CC=C(NC(=O)C=CC3=CC(C(=O)[O-])=CO3)C(C)=C2)CC1	REAL300004634796	0	53	0.0	-76.48	415.59	9.12	-67.36
CC[NH+]1CCN(C2=CC=C(NC(=O)C3=CC=CC=C3CCC(=O)[O-])C(C)=C2)CC1	REAL300004634797	0	58	0.0	-82.68	432.09	11.21	-71.47
CC[NH+]1CCN(C2=CC=C(NC(=O)C=CC3=CC=C(C(=O)[O-])O3)C(C)=C2)CC1	REAL300004634798	0	53	0.0	-75.39	417.12	9.47	-65.92
CC[NH+]1CCN(C2=CC=C(NC(=O)[C@H]3CC[C@@H](C(=O)[O-])C3)C(C)=C2)CC1	REAL300004634799	0	55	0.0	-79.06	403.64	9.20	-69.86
CC[NH+]1CCN(C2=CC=C(NC(=O)C3=CC=C(C)C(C(=O)[O-])=C3)C(C)=C2)CC1	REAL300004634800	0	55	0.0	-83.81	412.27	10.21	-73.60
CC[NH+]1CCN(C2=CC=C(NC(=O)C3=CN=CC(C(=O)[O-])=C3)C(C)=C2)CC1	REAL300004634801	0	51	0.0	-76.82	391.71	7.87	-68.95
CC[NH+]1CCN(C2=CC=C(NC(=O)C3=CC(C(=O)[O-])=CN=C3C)C(C)=C2)CC1	REAL300004634802	0	54	0.0	-68.32	407.77	8.53	-59.79
CC[NH+]1CCN(C2=CC=C(NC(=O)CN3C=CC(C(=O)[O-])=N3)C(C)=C2)CC1	REAL300004634803	0	52	0.0	-94.41	402.61	7.83	-86.58
CC[NH+]1CCN(C2=CC=C(NC(=O)CCCN3C=CC(C(=O)[O-])=N3)C(C)=C2)CC1	REAL300004634804	0	58	0.0	-93.91	446.23	9.20	-84.71
CC[NH+]1CCN(C2=CC=C(NC(=O)[C@H]3CC[C@H]3C(=O)[O-])C(C)=C2)CC1	REAL300004634805	0	52	0.0	-81.20	383.89	8.64	-72.56
CC[NH+]1CCN(C2=CC=C(NC(=O)[C@H]3CC[C@@H](CCC(=O)[O-])O3)C(C)=C2)CC1	REAL300004634806	0	59	0.0	-81.83	441.40	9.58	-72.25
CC[NH+]1CCN(C2=CC=C(NC(=O)CC[C@@H]3C[C@H](C(=O)[O-])CO3)C(C)=C2)CC1	REAL300004634807	0	59	0.0	-74.23	439.77	8.52	-65.71
CC[NH+]1CCN(C2=CC=C(NC(=O)[C@H]3CC[C@H]3C(=O)[O-])C(C)=C2)CC1	REAL300004634808	0	52	0.0	-81.20	383.89	8.64	-72.56
CC[NH+]1CCN(C2=CC=C(NC(=O)[C@H]3C[C@H]3C(=O)[O-])C(C)=C2)CC1	REAL300004634809	0	49	0.0	-75.52	370.06	8.07	-67.45
CC[NH+]1CCN(C2=CC=C(NC(=O)C3=C(C)C=C(C(=O)[O-])O3)C(C)=C2)CC1	REAL300004634810	0	52	0.0	-70.54	400.76	8.75	-61.79
CC[NH+]1CCN(C2=CC=C(NC(=O)[C@@H]3C4C=CC(CC4)[C@@H]3C(=O)[O-])C(C)=C2)CC1	REAL300004634811	0	60	0.0	-65.52	420.08	11.03	-54.49
CCC(C(=O)[O-])C(=O)NC1=CC=C(N2CC[NH+](CC)CC2)C=C1C	REAL300004634812	0	51	0.0	-67.55	375.90	8.12	-59.43
CC[NH+]1CCN(C2=CC=C(NC(=O)C(C(=O)[O-])C(C)C)C(C)=C2)CC1	REAL300004634813	0	54	0.0	-67.44	391.74	8.69	-58.75
CC[NH+]1CCN(C2=CC=C(NC(=O)[C@H]3CCCC[C@H]3C(=O)[O-])C(C)=C2)CC1	REAL300004634814	0	58	0.0	-79.60	410.18	10.28	-69.32
CC[NH+]1CCN(C2=CC=C(NC(=O)CN3CCCC(C(=O)[O-])C3)C(C)=C2)CC1	REAL300004634815	1	60	0.0	-74.74	435.73	7.70	-67.04
CC[NH+]1CCN(C2=CC=C(NC(=O)[C@@H]3C[C@H]3C(=O)[O-])C(C)=C2)CC1	REAL300004634816	0	49	0.0	-73.48	373.37	8.20	-65.28
CC[NH+]1CCN(C2=CC=C(NC(=O)C3CC4(CC4C(=O)[O-])C3)C(C)=C2)CC1	REAL300004634817	0	56	0.0	-72.84	418.93	10.02	-62.82
CC[NH+]1CCN(C2=CC=C(NC(=O)[C@H]3C[C@@H](C(=O)[O-])C3)C(C)=C2)CC1	REAL300004634818	0	52	0.0	-77.73	389.30	8.71	-69.02
CC[NH+]1CCN(C2=CC=C(NC(=O)[C@H]3C[C@]3(C(=O)[O-])C(C)C)C(C)=C2)CC1	REAL300004634819	0	58	0.0	-84.17	424.67	10.70	-73.47
CC[NH+]1CCN(C2=CC=C(NC(=O)C3=CC(C(=O)[O-])=CC=C3C)C(C)=C2)CC1	REAL300004634820	0	55	0.0	-71.92	412.34	10.34	-61.58
CC[NH+]1CCN(C2=CC=C(NC(=O)C3CC(C)(C(=O)[O-])C3)C(C)=C2)CC1	REAL300004634821	0	55	0.0	-71.52	405.67	9.08	-62.44
CC[NH+]1CCN(C2=CC=C(NC(=O)C3=C(C(=O)[O-])SC=C3)C(C)=C2)CC1	REAL300004634822	0	49	0.0	-83.12	385.09	9.40	-73.72
CC[NH+]1CCN(C2=CC=C(NC(=O)C3=CC(C(=O)[O-])=NN3)C(C)=C2)CC1	REAL300004634823	0	49	0.0	-78.68	379.92	6.05	-72.63
CC[NH+]1CCN(C2=CC=C(NC(=O)C3=NNC(C(=O)[O-])=C3)C(C)=C2)CC1	REAL300004634823	1	49	0.0	-69.52	381.62	6.01	-63.51
CC[NH+]1CCN(C2=CC=C(NC(=O)C3=CN=CC(C(=O)[O-])=C3C)C(C)=C2)CC1	REAL300004634824	0	54	0.0	-74.83	401.81	8.40	-66.43
CCCC(C(=O)[O-])C(=O)NC1=CC=C(N2CC[NH+](CC)CC2)C=C1C	REAL300004634825	0	54	0.0	-67.85	397.40	8.88	-58.97
CC[NH+]1CCN(C2=CC=C(NC(=O)C3=CC=C(C(=O)[O-])C=C3C)C(C)=C2)CC1	REAL300004634826	0	55	0.0	-76.00	412.32	10.35	-65.65
CC[NH+]1CCN(C2=CC=C(NC(=O)C3CC4(CC(C(=O)[O-])C4)C3)C(C)=C2)CC1	REAL300004634827	0	59	0.0	-78.06	437.51	10.53	-67.53
CC[NH+]1CCN(C2=CC=C(NC(=O)C3=CC(OC)=CC(C(=O)[O-])=N3)C(C)=C2)CC1	REAL300004634828	0	55	0.0	-70.53	424.39	7.26	-63.27
CC[NH+]1CCN(C2=CC=C(NC(=O)C3=CC=C(C(=O)[O-])N3C)C(C)=C2)CC1	REAL300004634829	0	53	0.0	-71.80	395.95	9.02	-62.78
CC[NH+]1CCN(C2=CC=C(NC(=O)C3(C(=O)[O-])CC=CC3)C(C)=C2)CC1	REAL300004634830	0	53	0.0	-69.84	392.78	9.11	-60.73
CC[NH+]1CCN(C2=CC=C(NC(=O)C3=CC=C(CCC(=O)[O-])C=C3)C(C)=C2)CC1	REAL300004634831	0	58	0.0	-74.68	439.61	11.21	-63.47
CC[NH+]1CCN(C2=CC=C(NC(=O)C3=NNC(C)=C3C(=O)[O-])C(C)=C2)CC1	REAL300004634832	0	52	0.0	-83.35	394.45	7.49	-75.86
CC[NH+]1CCN(C2=CC=C(NC(=O)CC3(CC(=O)[O-])CC3)C(C)=C2)CC1	REAL300004634833	0	55	0.0	-71.32	407.56	9.42	-61.90
CC[NH+]1CCN(C2=CC=C(NC(=O)C3=CSC(C(=O)[O-])=N3)C(C)=C2)CC1	REAL300004634834	0	48	0.0	-69.55	386.21	6.81	-62.74
CC[NH+]1CCN(C2=CC=C(NC(=O)C(OC)C(=O)[O-])C(C)=C2)CC1	REAL300004634835	0	49	0.0	-71.16	371.69	7.28	-63.88
CC[NH+]1CCN(C2=CC=C(NC(=O)[C@@]3(C)C[C@H]3C(=O)[O-])C(C)=C2)CC1	REAL300004634836	0	52	0.0	-83.59	389.61	9.22	-74.37
CC[NH+]1CCN(C2=CC=C(NC(=O)C3=C(C)SC(C(=O)[O-])=C3)C(C)=C2)CC1	REAL300004634837	0	52	0.0	-71.56	405.82	9.52	-62.04
CC[NH+]1CCN(C2=CC=C(NC(=O)C3=C(F)C=CC(C(=O)[O-])=C3C)C(C)=C2)CC1	REAL300004634838	0	55	0.0	-72.16	424.50	10.09	-62.07
CC[NH+]1CCN(C2=CC=C(NC(=O)CCC3=CC=CN=C3C(=O)[O-])C(C)=C2)CC1	REAL300004634839	0	57	0.0	-82.31	430.96	9.12	-73.19
CC[NH+]1CCN(C2=CC=C(NC(=O)C34CC(C(=O)[O-])(C3)CO4)C(C)=C2)CC1	REAL300004634840	0	54	0.0	-70.90	407.36	7.31	-63.59
CC[NH+]1CCN(C2=CC=C(NC(=O)C(C)C(=O)[O-])C(C)=C2)CC1	REAL300004634841	0	48	0.0	-79.11	357.41	8.20	-70.91
CC[NH+]1CCN(C2=CC=C(NC(=O)/C=C/C3=CC=C(C(=O)[O-])C=C3)C(C)=C2)CC1	REAL300004634842	0	56	0.0	-79.95	431.04	10.86	-69.09
CC[NH+]1CCN(C2=CC=C(NC(=O)C3(C(=O)[O-])CC3C)C(C)=C2)CC1	REAL300004634843	0	52	0.0	-68.00	387.53	8.81	-59.19
CC[NH+]1CCN(C2=CC=C(NC(=O)C3(C(=O)[O-])CC4(CCC4)C3)C(C)=C2)CC1	REAL300004634844	0	59	0.0	-67.15	428.66	10.40	-56.75
CC[NH+]1CCN(C2=CC=C(NC(=O)C3=C(C(=O)[O-])C=NN3C)C(C)=C2)CC1	REAL300004634845	0	52	0.0	-84.93	389.92	8.21	-76.72
CC[NH+]1CCN(C2=CC=C(NC(=O)C3=CC4=C(N3)C(C(=O)[O-])=CO4)C(C)=C2)CC1	REAL300004634846	0	53	0.0	-72.62	413.07	7.82	-64.80
CC[NH+]1CCN(C2=CC=C(NC(=O)C3=CC=CC(C(=O)[O-])=C3C)C(C)=C2)CC1	REAL300004634847	0	55	0.0	-80.43	406.06	10.19	-70.24
CC[NH+]1CCN(C2=CC=C(NC(=O)C=CC3=CC=C(C(=O)[O-])N=C3)C(C)=C2)CC1	REAL300004634848	0	55	0.0	-81.82	426.81	9.08	-72.74
C=C1CCC1(C(=O)[O-])C(=O)NC1=CC=C(N2CC[NH+](CC)CC2)C=C1C	REAL300004634849	0	53	0.0	-69.96	396.53	9.11	-60.85
CC[NH+]1CCN(C2=CC=C(NC(=O)C3=CC(C(=O)[O-])=CS3)C(C)=C2)CC1	REAL300004634850	0	49	0.0	-80.19	389.76	8.69	-71.50
CC[NH+]1CCN(C2=CC=C(NC(=O)[C@@H]3[C@H]4CC[C@H](O4)[C@@H]3C(=O)[O-])C(C)=C2)CC1	REAL300004634851	0	57	0.0	-79.81	415.74	8.38	-71.43
CC[NH+]1CCN(C2=CC=C(NC(=O)[C@@]3(C(C)C)C[C@H]3C(=O)[O-])C(C)=C2)CC1	REAL300004634852	0	58	0.0	-76.18	425.88	9.84	-66.34
CC[NH+]1CCN(C2=CC=C(NC(=O)CC3=CC=C(C(=O)[O-])C=C3C)C(C)=C2)CC1	REAL300004634853	0	58	0.0	-85.96	437.91	10.81	-75.15
CC[NH+]1CCN(C2=CC=C(NC(=O)CC3=CC(C(=O)[O-])=CS3)C(C)=C2)CC1	REAL300004634854	0	52	0.0	-83.70	412.76	9.48	-74.22
CC[NH+]1CCN(C2=CC=C(NC(=O)CC3=CC=C(C(=O)[O-])C(F)=C3)C(C)=C2)CC1	REAL300004634855	0	55	0.0	-87.65	425.75	10.37	-77.28
CC[NH+]1CCN(C2=CC=C(NC(=O)[C@H]3[C@@H](C(=O)[O-])C3(C)C)C(C)=C2)CC1	REAL300004634856	0	55	0.0	-73.59	403.63	9.23	-64.36
CC[NH+]1CCN(C2=CC=C(NC(=O)C34CCC(C(=O)[O-])(CC3)CC4)C(C)=C2)CC1	REAL300004634857	0	62	0.0	-76.46	441.16	10.60	-65.86
C[NH+](C)C(C)(C)CNC(=O)C1CCCN1S(=O)(=O)C1=CC=C(C(=O)[O-])O1	REAL300004634858	0	51	0.0	-60.61	401.36	5.13	-55.48
C[NH+](C)C(C)(C)CNC(=O)C1=CC=CC=C1SCC1=C(C(=O)[O-])C=CO1	REAL300004634859	0	50	0.0	-82.96	393.29	9.63	-73.33
CC(SC1=CC=CC=C1C(=O)NCC(C)(C)[NH+](C)C)C(=O)[O-]	REAL300004634860	0	46	0.0	-80.55	350.12	8.37	-72.18
CCOC1=CC(C(=O)NCC(C)(C)[NH+](C)C)=CC=C1OCC(=O)[O-]	REAL300004634861	0	50	0.0	-78.81	379.07	7.57	-71.24
C[NH+](C)C(C)(C)CNC(=O)CNS(=O)(=O)C1=CC=C(C(=O)[O-])C=C1	REAL300004634862	0	47	0.0	-76.42	375.74	3.02	-73.40
C[NH+](C)C(C)(C)CNC(=O)C1=CC(C(=O)[O-])=CC([N+](=O)[O-])=C1	REAL300004634863	0	41	0.0	-74.59	325.46	7.30	-67.29
CC1=NN(C2=CC=C(C(=O)NCC(C)(C)[NH+](C)C)C=C2)C(C)=C1CCC(=O)[O-]	REAL300004634864	0	58	0.0	-78.65	436.20	10.28	-68.37
C[NH+](C)C(C)(C)CNC(=O)C1=CC(C(=O)[O-])=CC([N+](=O)[O-])=C1	REAL300004634865	0	41	0.0	-74.59	325.46	7.30	-67.29
CC1=C(C(=O)[O-])C=NN1C1=CC=C(C(=O)NCC(C)(C)[NH+](C)C)C=C1	REAL300004634866	0	49	0.0	-80.03	372.31	8.21	-71.82
C[NH+](C)C(C)(C)CNC(=O)C1=CC=C(N2N=CC(C(=O)[O-])=C2C(F)(F)F)C=C1	REAL300004634867	0	49	0.0	-72.52	383.64	8.33	-64.19
C[NH+](C)C(C)(C)CNC(=O)C1=CC(C(=O)[O-])=NN1C1=CC=CC=C1	REAL300004634868	0	46	0.0	-70.76	356.14	7.63	-63.13
CC1=CC(C(=O)NCC(C)(C)[NH+](C)C)=CC(C)=C1OCC(=O)[O-]	REAL300004634869	0	49	0.0	-75.85	372.40	8.46	-67.39
C[NH+](C)C(C)(C)CNC(=O)C1=CC(Br)=CC(C(=O)[O-])=C1	REAL300004634870	0	39	0.0	-75.90	318.29	7.24	-68.66
C[NH+](C)C(C)(C)CNC(=O)C1=CC=CC=C1C1=CC=CC=C1C(=O)[O-]	REAL300004634871	0	49	0.0	-64.99	363.17	9.96	-55.03
C[NH+](C)C(C)(C)CNC(=O)C1=CC=NC2=C(C(=O)[O-])C=NN21	REAL300004634872	0	41	0.0	-69.86	318.86	5.94	-63.92
C[NH+](C)C(C)(C)CNC(=O)C1=C(CC(=O)[O-])C2=CC=CC=C2N1	REAL300004634873	0	46	0.0	-77.42	349.45	7.36	-70.06
C[NH+](C)C(C)(C)CNC(=O)CC1CCCC2=CC=C(C(=O)[O-])C=C21	REAL300004634874	0	52	0.0	-67.85	376.26	9.53	-58.32
C[NH+](C)C(C)(C)CNC(=O)C1CC(C(=O)[O-])=NN1C1=CC=CC=C1	REAL300004634875	0	48	0.0	-83.28	365.14	7.18	-76.10
C[NH+](C)C(C)(C)CNC(=O)C1(C(=O)[O-])CC1C1=CC=CC=C1	REAL300004634876	0	46	0.0	-41.40	337.25	8.68	-32.72
C[NH+](C)C(C)(C)CNC(=O)C1=C(CC(=O)[O-])C2=CC=CC=C2N1	REAL300004634877	0	46	0.0	-77.42	349.45	7.36	-70.06
C[NH+](C)C(C)(C)CNC(=O)CN1C=C(C(=O)[O-])C2=CC=CC=C21	REAL300004634878	0	46	0.0	-92.00	355.33	8.77	-83.23
C[NH+](C)C(C)(C)CNC(=O)C1CC2(C1)C(C(=O)[O-])C2(F)F	REAL300004634879	0	43	0.0	-77.28	326.90	7.83	-69.45
C[NH+](C)C(C)(C)CNC(=O)C1=CC2=C(SC(C(=O)[O-])=C2)S1	REAL300004634880	0	39	0.0	-74.07	326.81	7.21	-66.86
COC1=CC(C(=O)[O-])=C(Cl)C(C(=O)NCC(C)(C)[NH+](C)C)=C1	REAL300004634881	0	43	0.0	-75.77	335.01	6.35	-69.42
C[NH+](C)C(C)(C)CNC(=O)C1=CC2=C(C(=O)[O-])C=CC=C2S1	REAL300004634882	0	42	0.0	-80.28	332.47	7.93	-72.35
C[NH+](C)C(C)(C)CNC(=O)C1=CC2=C(N1)C(C(=O)[O-])=CS2	REAL300004634883	0	40	0.0	-59.22	322.47	5.64	-53.58
C[NH+](C)C(C)(C)CNC(=O)C1=CC2=C(C=C(C(=O)[O-])S2)N1	REAL300004634884	0	40	0.0	-74.44	322.36	5.78	-68.66
C[NH+](C)C(C)(C)CNC(=O)C1=CC=CC2=C(C(=O)[O-])C=CC=C12	REAL300004634885	0	45	0.0	-80.88	333.07	8.73	-72.15
C[NH+](C)C(C)(C)CNC(=O)C1=C2CCCCC2=C(C(=O)[O-])S1	REAL300004634886	0	46	0.0	-63.08	346.31	8.18	-54.90
COC1=CC=CC=C1C(CNC(=O)C1=CC=C(C(=O)[O-])C=C1)[NH+]1CCCC1	REAL300004635026	0	51	0.0	-71.47	385.54	9.04	-62.43
COC1=CC=CC=C1C(CNC(=O)C1=CC=CC(OCC(=O)[O-])=C1)[NH+]1CCCC1	REAL300004635027	0	55	0.0	-78.82	424.32	10.52	-68.30
COC1=CC=CC=C1C(CNC(=O)C1=CC=CC(C(=O)[O-])=C1)[NH+]1CCCC1	REAL300004635028	0	51	0.0	-81.14	393.25	10.24	-70.90
COC1=CC=CC=C1C(CNC(=O)C1=CC=C(C(=O)[O-])S1)[NH+]1CCCC1	REAL300004635029	0	48	0.0	-60.71	387.54	9.41	-51.30
COC1=CC=CC=C1C(CNC(=O)C1=CC=CC(C(=O)[O-])=N1)[NH+]1CCCC1	REAL300004635030	0	50	0.0	-51.09	391.36	8.52	-42.57
COC1=CC=CC=C1C(CNC(=O)CCC1=CC=C(C(=O)[O-])C=C1)[NH+]1CCCC1	REAL300004635031	0	57	0.0	-76.34	439.30	11.73	-64.61
COC1=CC=CC=C1C(CNC(=O)C1=CC=NC(C(=O)[O-])=C1)[NH+]1CCCC1	REAL300004635032	0	50	0.0	-85.31	381.74	7.26	-78.05
COC1=CC=CC=C1C(CNC(=O)C=CC1=CC=C(C(=O)[O-])C=C1)[NH+]1CCCC1	REAL300004635033	0	55	0.0	-76.17	427.76	11.44	-64.73
COC1=CC=CC=C1C(CNC(=O)C1=CC=C(C(=O)[O-])O1)[NH+]1CCCC1	REAL300004635034	0	48	0.0	-54.18	379.67	8.64	-45.54
COC1=CC=CC=C1C(CNC(=O)CCC1=CC=CC=C1C(=O)[O-])[NH+]1CCCC1	REAL300004635035	0	57	0.0	-67.47	431.63	11.17	-56.30
COC1=CC=CC=C1C(CNC(=O)CC1=CC=CC(C(=O)[O-])=C1)[NH+]1CCCC1	REAL300004635036	0	54	0.0	-83.43	417.91	10.92	-72.51
COC1=CC=CC=C1C(CNC(=O)C1(C(=O)[O-])CC1)[NH+]1CCCC1	REAL300004635037	0	48	0.0	-39.37	360.48	8.46	-30.91
COC1=CC=CC=C1C(CNC(=O)C1(C(=O)[O-])CC1)[NH+]1CCCC1	REAL300004635038	0	48	0.0	-39.37	360.48	8.46	-30.91
COC1=CC=CC=C1C(CNC(=O)C1CCCC(C(=O)[O-])C1)[NH+]1CCCC1	REAL300004635039	0	57	0.0	-80.56	412.84	10.32	-70.24
COC1=CC=CC=C1C(CNC(=O)C1=CC=C(C(=O)[O-])N=C1)[NH+]1CCCC1	REAL300004635040	0	50	0.0	-69.34	389.13	8.47	-60.87
COC1=CC=CC=C1C(CNC(=O)C1=CC=C(C(=O)[O-])C=N1)[NH+]1CCCC1	REAL300004635041	0	50	0.0	-58.22	390.64	8.51	-49.71
COC1=CC=CC=C1C(CNC(=O)CC(C)(C)CC(=O)[O-])[NH+]1CCCC1	REAL300004635042	0	56	0.0	-69.80	402.40	9.68	-60.12
COC1=CC=CC=C1C(CNC(=O)C1=CC=C(C(=O)[O-])C=C1F)[NH+]1CCCC1	REAL300004635043	0	51	0.0	-70.97	397.77	10.32	-60.65
COC1=CC=CC=C1C(CNC(=O)C1=CN=C(C(=O)[O-])C=N1)[NH+]1CCCC1	REAL300004635044	0	49	0.0	-61.33	386.23	6.66	-54.67
COC1=CC=CC=C1C(CNC(=O)[C@H]1CC[C@H](C(=O)[O-])CC1)[NH+]1CCCC1	REAL300004635045	0	57	0.0	-69.51	419.35	10.13	-59.38
COC1=CC=CC=C1C(CNC(=O)C1CCC(C(=O)[O-])CC1)[NH+]1CCCC1	REAL300004635046	0	57	0.0	-72.04	403.82	9.10	-62.94
COC1=CC=CC=C1C(CNC(=O)CC1=CC=C(C(=O)[O-])C=C1)[NH+]1CCCC1	REAL300004635047	0	54	0.0	-84.74	417.90	10.93	-73.81
COC1=CC=CC=C1C(CNC(=O)CN1C=C(C(=O)[O-])N=N1)[NH+]1CCCC1	REAL300004635048	0	50	0.0	-84.88	395.05	6.90	-77.98
COC1=CC=CC=C1C(CNC(=O)C1=CC=C(C(=O)[O-])C(C)=N1)[NH+]1CCCC1	REAL300004635049	0	53	0.0	-58.54	406.86	9.03	-49.51
COC1=CC=CC=C1C(CNC(=O)C1=CC=C(C(=O)[O-])C=C1)[NH+]1CCCC1	REAL300004635050	0	51	0.0	-71.47	385.54	9.04	-62.43
COC1=CC=CC=C1C(CNC(=O)[C@H]1CC[C@@H](C(=O)[O-])C1)[NH+]1CCCC1	REAL300004635051	0	54	0.0	-76.49	401.80	9.56	-66.93
COC1=CC=CC=C1C(CNC(=O)C1=CC=CC(CC(=O)[O-])=C1)[NH+]1CCCC1	REAL300004635052	0	54	0.0	-74.99	415.43	11.01	-63.98
COC1=CC=CC=C1C(CNC(=O)C1=C(CC(=O)[O-])OC=C1)[NH+]1CCCC1	REAL300004635053	0	51	0.0	-72.88	395.67	9.16	-63.72
COC1=CC=CC=C1C(CNC(=O)C1=C(CC(=O)[O-])OC=C1C)[NH+]1CCCC1	REAL300004635054	0	54	0.0	-54.97	422.54	9.79	-45.18
COC1=CC=CC=C1C(CNC(=O)C1=CC(C(=O)[O-])=CC=N1)[NH+]1CCCC1	REAL300004635055	0	50	0.0	-67.00	390.84	8.53	-58.47
COC1=CC=CC=C1C(CNC(=O)C12CC(C(=O)[O-])(C1)C2)[NH+]1CCCC1	REAL300004635056	0	52	0.0	-67.84	396.68	9.82	-58.02
COC1=CC=CC=C1C(CNC(=O)C1(C(=O)[O-])CCC1)[NH+]1CCCC1	REAL300004635057	0	51	0.0	-50.72	380.17	9.12	-41.60
COC1=CC=CC=C1C(CNC(=O)C(C)(C)C(=O)[O-])[NH+]1CCCC1	REAL300004635058	0	50	0.0	-70.87	370.78	9.43	-61.44
COC1=CC=CC=C1C(CNC(=O)CC1CCC(C(=O)[O-])CC1)[NH+]1CCCC1	REAL300004635059	0	60	0.0	-78.47	438.03	11.18	-67.29
COC1=CC=CC=C1C(CNC(=O)C12CCC(C(=O)[O-])(CC1)C2)[NH+]1CCCC1	REAL300004635060	0	58	0.0	-79.88	427.96	10.59	-69.29
COC1=CC=CC=C1C(CNC(=O)CC(C)(C)CC(=O)[O-])[NH+]1CCCC1	REAL300004635061	0	56	0.0	-69.80	402.40	9.68	-60.12
COC1=CC=CC=C1C(CNC(=O)CCCC(=O)[O-])[NH+]1CCCC1	REAL300004635062	0	50	0.0	-72.46	380.04	8.86	-63.60
COC1=CC=CC=C1C(CNC(=O)CC(C)CC(=O)[O-])[NH+]1CCCC1	REAL300004635063	0	53	0.0	-71.23	392.64	9.30	-61.93
COC1=CC=CC=C1C(CNC(=O)C1=NOC(C(=O)[O-])=C1)[NH+]1CCCC1	REAL300004635064	0	47	0.0	-56.50	374.11	7.81	-48.69
COC1=CC=CC=C1C(CNC(=O)C1(C(=O)[O-])CCCC1)[NH+]1CCCC1	REAL300004635065	0	54	0.0	-43.74	393.12	9.57	-34.17
COC1=CC=CC=C1C(CNC(=O)C1=C(C)OC(C(=O)[O-])=C1)[NH+]1CCCC1	REAL300004635066	0	51	0.0	-60.02	388.79	8.17	-51.85
COC1=CC=CC=C1C(CNC(=O)C1=CC(C)=C(C(=O)[O-])O1)[NH+]1CCCC1	REAL300004635067	0	51	0.0	-54.14	397.59	9.22	-44.92
COC1=CC=CC=C1C(CNC(=O)CN1C=C(C(=O)[O-])C=N1)[NH+]1CCCC1	REAL300004635068	0	51	0.0	-81.87	392.29	7.18	-74.69
COC1=CC=CC=C1C(CNC(=O)C1=CC=C(C=CC(=O)[O-])O1)[NH+]1CCCC1	REAL300004635069	0	52	0.0	-59.58	412.79	9.83	-49.75
COC1=CC=CC=C1C(CNC(=O)C1(C(=O)[O-])CC2(CCC2)C1)[NH+]1CCCC1	REAL300004635070	0	58	0.0	-48.01	416.79	9.72	-38.29
COC1=CC=CC=C1C(CNC(=O)C1=CC=C(OCC(=O)[O-])C=C1)[NH+]1CCCC1	REAL300004635071	0	55	0.0	-72.25	416.55	9.30	-62.95
COC1=CC=CC=C1C(CNC(=O)CCSCC(=O)[O-])[NH+]1CCCC1	REAL300004635072	0	51	0.0	-68.25	403.07	9.44	-58.81
COC1=CC=CC=C1C(CNC(=O)C1=CC=C(C(=O)[O-])C=N1)[NH+]1CCCC1	REAL300004635073	0	50	0.0	-58.22	390.64	8.51	-49.71
COC1=CC=CC=C1C(CNC(=O)COCC(=O)[O-])[NH+]1CCCC1	REAL300004635074	0	48	0.0	-74.13	372.17	8.10	-66.03
COC1=CC=CC=C1C(CNC(=O)C1=CC(C(=O)[O-])=NN1C)[NH+]1CCCC1	REAL300004635075	0	51	0.0	-65.75	387.90	6.69	-59.06
COC1=CC=CC=C1C(CNC(=O)[C@H]1C[C@@H](C)[C@H](C(=O)[O-])O1)[NH+]1CCCC1	REAL300004635076	0	55	0.0	-72.95	416.83	9.43	-63.52
COC1=CC=CC=C1C(CNC(=O)C(C)(C)CCC(=O)[O-])[NH+]1CCCC1	REAL300004635077	0	56	0.0	-75.03	408.99	9.72	-65.31
COC1=CC=CC=C1C(CNC(=O)C1=CC=C(CC(=O)[O-])C=C1)[NH+]1CCCC1	REAL300004635078	0	54	0.0	-67.15	407.73	9.80	-57.35
COC1=CC=CC=C1C(CNC(=O)C1=CC=C(C=CC(=O)[O-])C=C1)[NH+]1CCCC1	REAL300004635079	0	55	0.0	-73.90	417.62	10.32	-63.58
COC1=CC=CC=C1C(CNC(=O)C=CC1=CC(C(=O)[O-])=CO1)[NH+]1CCCC1	REAL300004635080	0	52	0.0	-71.69	412.36	9.59	-62.10
COC1=CC=CC=C1C(CNC(=O)C1=CC=CC=C1CCC(=O)[O-])[NH+]1CCCC1	REAL300004635081	0	57	0.0	-76.56	427.87	11.79	-64.77
COC1=CC=CC=C1C(CNC(=O)C=CC1=CC=C(C(=O)[O-])O1)[NH+]1CCCC1	REAL300004635082	0	52	0.0	-65.22	413.89	9.95	-55.27
COC1=CC=CC=C1C(CNC(=O)[C@H]1CC[C@@H](C(=O)[O-])C1)[NH+]1CCCC1	REAL300004635083	0	54	0.0	-76.49	401.80	9.56	-66.93
COC1=CC=CC=C1C(CNC(=O)C1=CC=C(C)C(C(=O)[O-])=C1)[NH+]1CCCC1	REAL300004635084	0	54	0.0	-80.06	409.02	10.84	-69.22
COC1=CC=CC=C1C(CNC(=O)C1=CN=CC(C(=O)[O-])=C1)[NH+]1CCCC1	REAL300004635085	0	50	0.0	-72.37	388.40	8.46	-63.91
COC1=CC=CC=C1C(CNC(=O)C1=CC(C(=O)[O-])=CN=C1C)[NH+]1CCCC1	REAL300004635086	0	53	0.0	-53.93	404.66	9.11	-44.82
COC1=CC=CC=C1C(CNC(=O)CN1C=CC(C(=O)[O-])=N1)[NH+]1CCCC1	REAL300004635087	0	51	0.0	-94.58	391.62	7.20	-87.38
COC1=CC=CC=C1C(CNC(=O)[C@H]1CC[C@H]1C(=O)[O-])[NH+]1CCCC1	REAL300004635088	0	51	0.0	-63.64	372.78	7.93	-55.71
COC1=CC=CC=C1C(CNC(=O)[C@H]1CC[C@@H](CCC(=O)[O-])O1)[NH+]1CCCC1	REAL300004635089	0	58	0.0	-81.02	437.96	9.89	-71.13
COC1=CC=CC=C1C(CNC(=O)CC[C@@H]1C[C@H](C(=O)[O-])CO1)[NH+]1CCCC1	REAL300004635090	0	58	0.0	-70.62	436.04	9.04	-61.58
COC1=CC=CC=C1C(CNC(=O)[C@H]1CC[C@H]1C(=O)[O-])[NH+]1CCCC1	REAL300004635091	0	51	0.0	-63.64	372.78	7.93	-55.71
COC1=CC=CC=C1C(CNC(=O)[C@H]1C[C@H]1C(=O)[O-])[NH+]1CCCC1	REAL300004635092	0	48	0.0	-75.02	366.25	9.42	-65.60
COC1=CC=CC=C1C(CNC(=O)C1=C(C)C=C(C(=O)[O-])O1)[NH+]1CCCC1	REAL300004635093	0	51	0.0	-54.19	397.47	9.32	-44.87
COC1=CC=CC=C1C(CNC(=O)[C@@H]1C2C=CC(CC2)[C@@H]1C(=O)[O-])[NH+]1CCCC1	REAL300004635094	0	59	0.0	-44.58	421.10	10.95	-33.63
CCC(C(=O)[O-])C(=O)NCC(C1=CC=CC=C1OC)[NH+]1CCCC1	REAL300004635095	0	50	0.0	-49.35	372.87	8.77	-40.58
COC1=CC=CC=C1C(CNC(=O)C(C(=O)[O-])C(C)C)[NH+]1CCCC1	REAL300004635096	0	53	0.0	-44.86	395.61	9.19	-35.67
COC1=CC=CC=C1C(CNC(=O)[C@H]1CCCC[C@H]1C(=O)[O-])[NH+]1CCCC1	REAL300004635097	0	57	0.0	-64.84	407.36	10.96	-53.88
COC1=CC=CC=C1C(CNC(=O)CN1CCCC(C(=O)[O-])C1)[NH+]1CCCC1	REAL300004635098	1	59	0.0	-69.20	432.44	8.29	-60.91
COC1=CC=CC=C1C(CNC(=O)[C@@H]1C[C@H]1C(=O)[O-])[NH+]1CCCC1	REAL300004635099	0	48	0.0	-66.14	362.07	7.54	-58.60
COC1=CC=CC=C1C(CNC(=O)C1CC2(CC2C(=O)[O-])C1)[NH+]1CCCC1	REAL300004635100	0	55	0.0	-73.50	417.01	10.66	-62.84
COC1=CC=CC=C1C(CNC(=O)[C@H]1C[C@@H](C(=O)[O-])C1)[NH+]1CCCC1	REAL300004635101	0	51	0.0	-75.05	377.27	8.01	-67.04
COC1=CC=CC=C1C(CNC(=O)[C@H]1C[C@]1(C(=O)[O-])C(C)C)[NH+]1CCCC1	REAL300004635102	0	57	0.0	-51.60	428.96	10.17	-41.43
COC1=CC=CC=C1C(CNC(=O)C1=CC(C(=O)[O-])=CC=C1C)[NH+]1CCCC1	REAL300004635103	0	54	0.0	-54.82	409.70	10.93	-43.89
COC1=CC=CC=C1C(CNC(=O)C1CC(C)(C(=O)[O-])C1)[NH+]1CCCC1	REAL300004635104	0	54	0.0	-58.47	402.40	9.66	-48.81
COC1=CC=CC=C1C(CNC(=O)C1=C(C(=O)[O-])SC=C1)[NH+]1CCCC1	REAL300004635105	0	48	0.0	-76.18	380.31	10.21	-65.97
COC1=CC=CC=C1C(CNC(=O)C1=CC(C(=O)[O-])=NN1)[NH+]1CCCC1	REAL300004635106	0	48	0.0	-74.26	377.10	6.67	-67.59
COC1=CC=CC=C1C(CNC(=O)C1=CN=CC(C(=O)[O-])=C1C)[NH+]1CCCC1	REAL300004635107	0	53	0.0	-69.99	398.74	8.99	-61.00
CCCC(C(=O)[O-])C(=O)NCC(C1=CC=CC=C1OC)[NH+]1CCCC1	REAL300004635108	0	53	0.0	-51.99	399.53	9.47	-42.52
COC1=CC=CC=C1C(CNC(=O)C1=CC=C(C(=O)[O-])C=C1C)[NH+]1CCCC1	REAL300004635109	0	54	0.0	-70.04	409.24	10.94	-59.10
COC1=CC=CC=C1C(CNC(=O)C1CC2(CC(C(=O)[O-])C2)C1)[NH+]1CCCC1	REAL300004635110	0	58	0.0	-73.84	435.53	10.76	-63.08
COC1=CC(C(=O)[O-])=NC(C(=O)NCC(C2=CC=CC=C2OC)[NH+]2CCCC2)=C1	REAL300004635111	0	54	0.0	-49.56	421.09	7.83	-41.73
COC1=CC=CC=C1C(CNC(=O)C1=CC=C(C(=O)[O-])N1C)[NH+]1CCCC1	REAL300004635112	0	52	0.0	-60.26	390.41	9.47	-50.79
COC1=CC=CC=C1C(CNC(=O)C1(C(=O)[O-])CC=CC1)[NH+]1CCCC1	REAL300004635113	0	52	0.0	-53.26	388.04	9.64	-43.62
COC1=CC=CC=C1C(CNC(=O)C1=CC=C(CCC(=O)[O-])C=C1)[NH+]1CCCC1	REAL300004635114	0	57	0.0	-71.43	429.13	10.60	-60.83
COC1=CC=CC=C1C(CNC(=O)C1=C(C(=O)[O-])C(C)=NN1)[NH+]1CCCC1	REAL300004635115	0	51	0.0	-71.21	388.78	8.06	-63.15
COC1=CC=CC=C1C(CNC(=O)CC1(CC(=O)[O-])CC1)[NH+]1CCCC1	REAL300004635116	0	54	0.0	-63.09	397.92	8.75	-54.34
COC1=CC=CC=C1C(CNC(=O)C1=CSC(C(=O)[O-])=N1)[NH+]1CCCC1	REAL300004635117	0	47	0.0	-49.65	382.91	7.39	-42.26
COC1=CC=CC=C1C(CNC(=O)C(OC)C(=O)[O-])[NH+]1CCCC1	REAL300004635118	0	48	0.0	-45.88	365.46	7.76	-38.12
COC1=CC=CC=C1C(CNC(=O)[C@@]1(C)C[C@H]1C(=O)[O-])[NH+]1CCCC1	REAL300004635119	0	51	0.0	-76.20	385.01	10.00	-66.20
COC1=CC=CC=C1C(CNC(=O)C1=C(C)SC(C(=O)[O-])=C1)[NH+]1CCCC1	REAL300004635120	0	51	0.0	-55.82	394.91	8.86	-46.96
COC1=CC=CC=C1C(CNC(=O)CCC1=CC=CN=C1C(=O)[O-])[NH+]1CCCC1	REAL300004635121	0	56	0.0	-65.74	428.00	9.40	-56.34
COC1=CC=CC=C1C(CNC(=O)C12CC(C(=O)[O-])(C1)CO2)[NH+]1CCCC1	REAL300004635122	0	53	0.0	-61.94	403.88	7.79	-54.15
COC1=CC=CC=C1C(CNC(=O)C(C)C(=O)[O-])[NH+]1CCCC1	REAL300004635123	0	47	0.0	-68.55	352.12	8.86	-59.69
COC1=CC=CC=C1C(CNC(=O)/C=C/C1=CC=C(C(=O)[O-])C=C1)[NH+]1CCCC1	REAL300004635124	0	55	0.0	-76.15	427.76	11.44	-64.71
COC1=CC=CC=C1C(CNC(=O)C1(C(=O)[O-])CC1C)[NH+]1CCCC1	REAL300004635125	0	51	0.0	-44.96	379.72	9.52	-35.44
COC1=CC=CC=C1C(CNC(=O)C1(C(=O)[O-])CC2(CCC2)C1)[NH+]1CCCC1	REAL300004635126	0	58	0.0	-48.01	416.79	9.72	-38.29
COC1=CC=CC=C1C(CNC(=O)C1=C(C(=O)[O-])C=NN1C)[NH+]1CCCC1	REAL300004635127	0	51	0.0	-75.73	384.51	8.82	-66.91
COC1=CC=CC=C1C(CNC(=O)C1=CC2=C(N1)C(C(=O)[O-])=CO2)[NH+]1CCCC1	REAL300004635128	0	52	0.0	-59.81	409.76	8.40	-51.41
COC1=CC=CC=C1C(CNC(=O)C1=CC=CC(C(=O)[O-])=C1C)[NH+]1CCCC1	REAL300004635129	0	54	0.0	-77.95	403.51	10.79	-67.16
COC1=CC=CC=C1C(CNC(=O)C=CC1=CC=C(C(=O)[O-])N=C1)[NH+]1CCCC1	REAL300004635130	0	54	0.0	-76.40	424.62	9.36	-67.04
C=C1CCC1(C(=O)[O-])C(=O)NCC(C1=CC=CC=C1OC)[NH+]1CCCC1	REAL300004635131	0	52	0.0	-41.21	385.74	8.51	-32.70
COC1=CC=CC=C1C(CNC(=O)C1=CC(C(=O)[O-])=CS1)[NH+]1CCCC1	REAL300004635132	0	48	0.0	-74.40	386.45	9.25	-65.15
COC1=CC=CC=C1C(CNC(=O)[C@@H]1[C@H]2CC[C@H](O2)[C@@H]1C(=O)[O-])[NH+]1CCCC1	REAL300004635133	0	56	0.0	-68.40	412.27	8.75	-59.65
COC1=CC=CC=C1C(CNC(=O)[C@@]1(C(C)C)C[C@H]1C(=O)[O-])[NH+]1CCCC1	REAL300004635134	0	57	0.0	-39.24	407.62	8.87	-30.37
COC1=CC=CC=C1C(CNC(=O)CC1=CC=C(C(=O)[O-])C=C1C)[NH+]1CCCC1	REAL300004635135	0	57	0.0	-87.69	426.93	10.18	-77.51
COC1=CC=CC=C1C(CNC(=O)CC1=CC(C(=O)[O-])=CS1)[NH+]1CCCC1	REAL300004635136	0	51	0.0	-79.67	401.76	8.85	-70.82
COC1=CC=CC=C1C(CNC(=O)[C@H]1[C@@H](C(=O)[O-])C1(C)C)[NH+]1CCCC1	REAL300004635137	0	54	0.0	-66.62	392.33	8.55	-58.07
CC1CC[NH+](C(CNC(=O)C2=CC=C(C(=O)[O-])C=C2)C2=CC=CS2)CC1	REAL300004635138	0	50	0.0	-71.61	399.01	10.68	-60.93
CC1CC[NH+](C(CNC(=O)C2=CC=CC(C(=O)[O-])=C2)C2=CC=CS2)CC1	REAL300004635139	0	50	0.0	-84.86	392.73	10.33	-74.53
CC1CC[NH+](C(CNC(=O)C2=CC=C(C(=O)[O-])S2)C2=CC=CS2)CC1	REAL300004635140	0	47	0.0	-64.72	393.68	9.85	-54.87
CC1CC[NH+](C(CNC(=O)C2=CC=CC(C(=O)[O-])=N2)C2=CC=CS2)CC1	REAL300004635141	0	49	0.0	-58.11	397.49	8.96	-49.15
CC1CC[NH+](C(CNC(=O)C2=CC=NC(C(=O)[O-])=C2)C2=CC=CS2)CC1	REAL300004635142	0	49	0.0	-84.01	395.46	8.92	-75.09
CC1CC[NH+](C(CNC(=O)C=CC2=CC=C(C(=O)[O-])C=C2)C2=CC=CS2)CC1	REAL300004635143	0	54	0.0	-75.81	433.53	11.87	-63.94
CC1CC[NH+](C(CNC(=O)C2=CC=C(C(=O)[O-])O2)C2=CC=CS2)CC1	REAL300004635144	0	47	0.0	-59.89	385.82	9.08	-50.81
CC1CC[NH+](C(CNC(=O)CC2=CC=CC(C(=O)[O-])=C2)C2=CC=CS2)CC1	REAL300004635145	0	53	0.0	-80.49	423.68	11.34	-69.15
CC1CC[NH+](C(CNC(=O)C2(C(=O)[O-])CC2)C2=CC=CS2)CC1	REAL300004635146	0	47	0.0	-49.57	372.05	9.18	-40.39
CC1CC[NH+](C(CNC(=O)C2(C(=O)[O-])CC2)C2=CC=CS2)CC1	REAL300004635147	0	47	0.0	-49.57	372.05	9.18	-40.39
CC1CC[NH+](C(CNC(=O)C2CCCC(C(=O)[O-])C2)C2=CC=CS2)CC1	REAL300004635148	0	56	0.0	-77.30	425.15	10.92	-66.38
CC1CC[NH+](C(CNC(=O)C2=CC=C(C(=O)[O-])N=C2)C2=CC=CS2)CC1	REAL300004635149	0	49	0.0	-71.65	394.90	8.89	-62.76
CC1CC[NH+](C(CNC(=O)C2=CC=C(C(=O)[O-])C=N2)C2=CC=CS2)CC1	REAL300004635150	0	49	0.0	-61.70	396.36	8.94	-52.76
CC1CC[NH+](C(CNC(=O)CC(C)(C)CC(=O)[O-])C2=CC=CS2)CC1	REAL300004635151	0	55	0.0	-68.96	408.17	10.10	-58.86
CC1CC[NH+](C(CNC(=O)C2=CC=C(C(=O)[O-])C=C2F)C2=CC=CS2)CC1	REAL300004635152	0	50	0.0	-71.54	403.54	10.74	-60.80
CC1CC[NH+](C(CNC(=O)C2=CN=C(C(=O)[O-])C=N2)C2=CC=CS2)CC1	REAL300004635153	0	48	0.0	-65.14	392.40	7.09	-58.05
CC1CC[NH+](C(CNC(=O)[C@H]2CC[C@H](C(=O)[O-])CC2)C2=CC=CS2)CC1	REAL300004635154	0	56	0.0	-71.81	418.04	10.52	-61.29
CC1CC[NH+](C(CNC(=O)C2CCC(C(=O)[O-])CC2)C2=CC=CS2)CC1	REAL300004635155	0	56	0.0	-71.57	425.50	10.93	-60.64
CC1CC[NH+](C(CNC(=O)CC2=CC=C(C(=O)[O-])C=C2)C2=CC=CS2)CC1	REAL300004635156	0	53	0.0	-82.64	424.05	11.38	-71.26
CC1CC[NH+](C(CNC(=O)CN2C=C(C(=O)[O-])N=N2)C2=CC=CS2)CC1	REAL300004635157	0	49	0.0	-84.10	401.20	7.35	-76.75
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CC1CC[NH+](C(CNC(=O)C2=CC=C(C(=O)[O-])C=C2)C2=CC=CS2)CC1	REAL300004635159	0	50	0.0	-71.61	399.01	10.68	-60.93
CC1CC[NH+](C(CNC(=O)[C@H]2CC[C@@H](C(=O)[O-])C2)C2=CC=CS2)CC1	REAL300004635160	0	53	0.0	-79.21	400.50	9.89	-69.32
CC1CC[NH+](C(CNC(=O)C2=CC=CC(CC(=O)[O-])=C2)C2=CC=CS2)CC1	REAL300004635161	0	53	0.0	-77.22	414.91	11.10	-66.12
CC1CC[NH+](C(CNC(=O)C2=C(CC(=O)[O-])OC=C2)C2=CC=CS2)CC1	REAL300004635162	0	50	0.0	-69.89	401.81	9.60	-60.29
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CC1CC[NH+](C(CNC(=O)C2=CC(C(=O)[O-])=CC=N2)C2=CC=CS2)CC1	REAL300004635164	0	49	0.0	-67.72	396.61	8.96	-58.76
CC1CC[NH+](C(CNC(=O)C23CC(C(=O)[O-])(C2)C3)C2=CC=CS2)CC1	REAL300004635165	0	51	0.0	-69.61	402.63	10.26	-59.35
CC1CC[NH+](C(CNC(=O)C2(C(=O)[O-])CCC2)C2=CC=CS2)CC1	REAL300004635166	0	50	0.0	-46.69	385.83	9.66	-37.03
CC1CC[NH+](C(CNC(=O)C(C)(C)C(=O)[O-])C2=CC=CS2)CC1	REAL300004635167	0	49	0.0	-69.86	378.89	9.87	-59.99
CC1CC[NH+](C(CNC(=O)CC2CCC(C(=O)[O-])CC2)C2=CC=CS2)CC1	REAL300004635168	0	59	0.0	-77.11	444.20	11.63	-65.48
CC1CC[NH+](C(CNC(=O)C23CCC(C(=O)[O-])(CC2)C3)C2=CC=CS2)CC1	REAL300004635169	0	57	0.0	-78.52	433.19	11.07	-67.45
CC1CC[NH+](C(CNC(=O)CC(C)(C)CC(=O)[O-])C2=CC=CS2)CC1	REAL300004635170	0	55	0.0	-68.96	408.17	10.10	-58.86
CC1CC[NH+](C(CNC(=O)CCCC(=O)[O-])C2=CC=CS2)CC1	REAL300004635171	0	49	0.0	-71.25	385.82	9.28	-61.97
CC(CC(=O)[O-])CC(=O)NCC(C1=CC=CS1)[NH+]1CCC(C)CC1	REAL300004635172	0	52	0.0	-70.23	398.42	9.72	-60.51
CC1CC[NH+](C(CNC(=O)C2=NOC(C(=O)[O-])=C2)C2=CC=CS2)CC1	REAL300004635173	0	46	0.0	-60.26	380.25	8.26	-52.00
CC1CC[NH+](C(CNC(=O)C2(C(=O)[O-])CCCC2)C2=CC=CS2)CC1	REAL300004635174	0	53	0.0	-49.73	403.63	10.35	-39.38
CC1=C(C(=O)NCC(C2=CC=CS2)[NH+]2CCC(C)CC2)C=C(C(=O)[O-])O1	REAL300004635175	0	50	0.0	-60.92	396.29	9.44	-51.48
CC1=C(C(=O)[O-])OC(C(=O)NCC(C2=CC=CS2)[NH+]2CCC(C)CC2)=C1	REAL300004635176	0	50	0.0	-59.69	403.31	9.65	-50.04
CC1CC[NH+](C(CNC(=O)CN2C=C(C(=O)[O-])C=N2)C2=CC=CS2)CC1	REAL300004635177	0	50	0.0	-79.79	406.12	8.84	-70.95
CC1CC[NH+](C(CNC(=O)C2=CC=C(C=CC(=O)[O-])O2)C2=CC=CS2)CC1	REAL300004635178	0	51	0.0	-64.01	418.56	10.26	-53.75
CC1CC[NH+](C(CNC(=O)C2(C(=O)[O-])CC3(CCC3)C2)C2=CC=CS2)CC1	REAL300004635179	0	57	0.0	-50.25	430.54	11.38	-38.87
CC1CC[NH+](C(CNC(=O)CCSCC(=O)[O-])C2=CC=CS2)CC1	REAL300004635180	0	50	0.0	-68.35	408.85	9.86	-58.49
CC1CC[NH+](C(CNC(=O)C2=CC=C(C(=O)[O-])C=N2)C2=CC=CS2)CC1	REAL300004635181	0	49	0.0	-61.70	396.36	8.94	-52.76
CC1CC[NH+](C(CNC(=O)COCC(=O)[O-])C2=CC=CS2)CC1	REAL300004635182	0	47	0.0	-73.04	377.95	8.53	-64.51
CC1CC[NH+](C(CNC(=O)C2=CC(C(=O)[O-])=NN2C)C2=CC=CS2)CC1	REAL300004635183	0	50	0.0	-66.73	395.39	7.98	-58.75
C[C@@H]1C[C@H](C(=O)NCC(C2=CC=CS2)[NH+]2CCC(C)CC2)O[C@H]1C(=O)[O-]	REAL300004635184	0	54	0.0	-79.50	415.21	9.80	-69.70
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CC1CC[NH+](C(CNC(=O)C2=CC=C(C=CC(=O)[O-])C=C2)C2=CC=CS2)CC1	REAL300004635187	0	54	0.0	-76.11	431.10	11.96	-64.15
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CC1CC[NH+](C(CNC(=O)[C@H]2CC[C@H]2C(=O)[O-])C2=CC=CS2)CC1	REAL300004635198	0	50	0.0	-71.49	387.20	10.21	-61.28
CC1CC[NH+](C(CNC(=O)[C@H]2C[C@H]2C(=O)[O-])C2=CC=CS2)CC1	REAL300004635199	0	47	0.0	-55.78	367.56	8.74	-47.04
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CC1CC[NH+](C(CNC(=O)[C@H]2CCCC[C@H]2C(=O)[O-])C2=CC=CS2)CC1	REAL300004635203	0	56	0.0	-71.90	415.03	11.21	-60.69
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CC1CC[NH+](C(CNC(=O)CC2(CC(=O)[O-])CC2)C2=CC=CS2)CC1	REAL300004635220	0	53	0.0	-63.88	406.46	10.85	-53.03
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CC(C(=O)[O-])C(=O)NCC(C1=CC=CS1)[NH+]1CCC(C)CC1	REAL300004635226	0	46	0.0	-67.04	360.11	9.36	-57.68
CC1CC[NH+](C(CNC(=O)/C=C/C2=CC=C(C(=O)[O-])C=C2)C2=CC=CS2)CC1	REAL300004635227	0	54	0.0	-76.58	433.94	11.88	-64.70
CC1CC1(C(=O)[O-])C(=O)NCC(C1=CC=CS1)[NH+]1CCC(C)CC1	REAL300004635228	0	50	0.0	-48.29	388.51	9.77	-38.52
CC1CC[NH+](C(CNC(=O)C2(C(=O)[O-])CC3(CCC3)C2)C2=CC=CS2)CC1	REAL300004635229	0	57	0.0	-50.25	430.54	11.38	-38.87
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C[N@@H+](CC1=CC=CC=C1CNC(=O)C1=CC=C(C(=O)[O-])C=C1)C1CCCCC1	REAL300004635239	1	56	0.0	-68.50	418.63	12.92	-55.58
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C[N@@H+](CC1=CC=CC=C1CNC(=O)C1=CC=C(C(=O)[O-])S1)C1CCCCC1	REAL300004635241	1	53	0.0	-59.92	413.28	12.11	-47.81
C[N@H+](CC1=CC=CC=C1CNC(=O)C1=CC=CC(C(=O)[O-])=N1)C1CCCCC1	REAL300004635242	0	55	0.0	-58.17	421.19	10.61	-47.56
C[N@@H+](CC1=CC=CC=C1CNC(=O)C1=CC=CC(C(=O)[O-])=N1)C1CCCCC1	REAL300004635242	1	55	0.0	-50.40	416.85	11.20	-39.20
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CC1=CC=C(C(=O)NCC2CCCC[N@H+]2CC2=CC=CC=C2)C=C1C(=O)[O-]	REAL300004635392	1	53	0.0	-84.87	405.29	11.81	-73.06
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O=C([O-])C1=CN=CC(C(=O)NCC2CCCC[N@H+]2CC2=CC=CC=C2)=C1	REAL300004635393	1	49	0.0	-76.41	380.78	9.38	-67.03
CC1=NC=C(C(=O)[O-])C=C1C(=O)NCC1CCCC[N@@H+]1CC1=CC=CC=C1	REAL300004635394	0	52	0.0	-61.32	392.85	9.36	-51.96
CC1=NC=C(C(=O)[O-])C=C1C(=O)NCC1CCCC[N@H+]1CC1=CC=CC=C1	REAL300004635394	1	52	0.0	-61.47	396.83	10.04	-51.43
O=C([O-])C1=NN(CC(=O)NCC2CCCC[N@@H+]2CC2=CC=CC=C2)C=C1	REAL300004635395	0	50	0.0	-92.72	391.69	9.35	-83.37
O=C([O-])C1=NN(CC(=O)NCC2CCCC[N@H+]2CC2=CC=CC=C2)C=C1	REAL300004635395	1	50	0.0	-91.49	382.74	8.69	-82.80
O=C([O-])C1=NN(CCCC(=O)NCC2CCCC[N@@H+]2CC2=CC=CC=C2)C=C1	REAL300004635396	0	56	0.0	-92.89	435.30	10.72	-82.17
O=C([O-])C1=NN(CCCC(=O)NCC2CCCC[N@H+]2CC2=CC=CC=C2)C=C1	REAL300004635396	1	56	0.0	-91.42	435.25	10.72	-80.70
O=C([O-])[C@@H]1CC[C@@H]1C(=O)NCC1CCCC[N@@H+]1CC1=CC=CC=C1	REAL300004635397	0	50	0.0	-55.58	370.12	9.36	-46.22
O=C([O-])[C@@H]1CC[C@@H]1C(=O)NCC1CCCC[N@H+]1CC1=CC=CC=C1	REAL300004635397	1	50	0.0	-62.07	369.29	9.39	-52.68
O=C([O-])CC[C@@H]1CC[C@H](C(=O)NCC2CCCC[N@@H+]2CC2=CC=CC=C2)O1	REAL300004635398	0	57	0.0	-80.79	429.19	11.09	-69.70
O=C([O-])CC[C@@H]1CC[C@H](C(=O)NCC2CCCC[N@H+]2CC2=CC=CC=C2)O1	REAL300004635398	1	57	0.0	-81.33	424.63	10.39	-70.94
O=C([O-])[C@@H]1CO[C@H](CCC(=O)NCC2CCCC[N@@H+]2CC2=CC=CC=C2)C1	REAL300004635399	0	57	0.0	-74.20	428.43	9.98	-64.22
O=C([O-])[C@@H]1CO[C@H](CCC(=O)NCC2CCCC[N@H+]2CC2=CC=CC=C2)C1	REAL300004635399	1	57	0.0	-72.73	419.39	9.32	-63.41
O=C([O-])[C@@H]1CC[C@@H]1C(=O)NCC1CCCC[N@@H+]1CC1=CC=CC=C1	REAL300004635400	0	50	0.0	-55.58	370.12	9.36	-46.22
O=C([O-])[C@@H]1CC[C@@H]1C(=O)NCC1CCCC[N@H+]1CC1=CC=CC=C1	REAL300004635400	1	50	0.0	-62.07	369.29	9.39	-52.68
O=C([O-])[C@@H]1C[C@@H]1C(=O)NCC1CCCC[N@@H+]1CC1=CC=CC=C1	REAL300004635401	0	47	0.0	-73.28	353.51	9.60	-63.68
O=C([O-])[C@@H]1C[C@@H]1C(=O)NCC1CCCC[N@H+]1CC1=CC=CC=C1	REAL300004635401	1	47	0.0	-72.27	358.67	9.92	-62.35
CC1=C(C(=O)NCC2CCCC[N@@H+]2CC2=CC=CC=C2)OC(C(=O)[O-])=C1	REAL300004635402	0	50	0.0	-61.97	389.85	10.29	-51.68
CC1=C(C(=O)NCC2CCCC[N@H+]2CC2=CC=CC=C2)OC(C(=O)[O-])=C1	REAL300004635402	1	50	0.0	-62.84	385.70	9.57	-53.27
O=C([O-])[C@H]1C2C=CC(CC2)[C@H]1C(=O)NCC1CCCC[N@@H+]1CC1=CC=CC=C1	REAL300004635403	0	58	0.0	-54.83	411.72	11.55	-43.28
O=C([O-])[C@H]1C2C=CC(CC2)[C@H]1C(=O)NCC1CCCC[N@H+]1CC1=CC=CC=C1	REAL300004635403	1	58	0.0	-40.57	405.68	11.88	-28.69
CCC(C(=O)[O-])C(=O)NCC1CCCC[N@@H+]1CC1=CC=CC=C1	REAL300004635404	0	49	0.0	-44.30	351.87	8.90	-35.40
CCC(C(=O)[O-])C(=O)NCC1CCCC[N@H+]1CC1=CC=CC=C1	REAL300004635404	1	49	0.0	-52.64	366.33	9.51	-43.13
CC(C)C(C(=O)[O-])C(=O)NCC1CCCC[N@@H+]1CC1=CC=CC=C1	REAL300004635405	0	52	0.0	-52.19	383.16	9.92	-42.27
CC(C)C(C(=O)[O-])C(=O)NCC1CCCC[N@H+]1CC1=CC=CC=C1	REAL300004635405	1	52	0.0	-52.77	381.94	9.48	-43.29
O=C([O-])[C@@H]1CCCC[C@@H]1C(=O)NCC1CCCC[N@@H+]1CC1=CC=CC=C1	REAL300004635406	0	56	0.0	-72.81	397.60	11.03	-61.78
O=C([O-])[C@@H]1CCCC[C@@H]1C(=O)NCC1CCCC[N@H+]1CC1=CC=CC=C1	REAL300004635406	1	56	0.0	-73.40	394.47	11.23	-62.17
O=C([O-])C1CCCN(CC(=O)NCC2CCCC[N@@H+]2CC2=CC=CC=C2)C1	REAL300004635407	1	58	0.0	-75.19	411.47	8.21	-66.98
O=C([O-])C1CCCN(CC(=O)NCC2CCCC[N@H+]2CC2=CC=CC=C2)C1	REAL300004635407	1	58	0.0	-74.50	417.44	8.63	-65.87
O=C([O-])[C@@H]1C[C@H]1C(=O)NCC1CCCC[N@@H+]1CC1=CC=CC=C1	REAL300004635408	0	47	0.0	-67.31	353.04	9.04	-58.27
O=C([O-])[C@@H]1C[C@H]1C(=O)NCC1CCCC[N@H+]1CC1=CC=CC=C1	REAL300004635408	1	47	0.0	-68.53	357.44	9.01	-59.52
O=C([O-])C1(C(=O)NCC2CCCC[N@@H+]2CC2=CC=CC=C2)CC1C1=CC=CC=C1	REAL300004635409	0	57	0.0	-48.27	425.64	13.24	-35.03
O=C([O-])C1(C(=O)NCC2CCCC[N@H+]2CC2=CC=CC=C2)CC1C1=CC=CC=C1	REAL300004635409	1	57	0.0	-47.73	424.95	12.94	-34.79
O=C([O-])C1CC12CC(C(=O)NCC1CCCC[N@@H+]1CC1=CC=CC=C1)C2	REAL300004635410	0	54	0.0	-74.66	406.67	11.50	-63.16
O=C([O-])C1CC12CC(C(=O)NCC1CCCC[N@H+]1CC1=CC=CC=C1)C2	REAL300004635410	1	54	0.0	-80.70	400.45	10.92	-69.78
O=C([O-])[C@H]1C[C@@H](C(=O)NCC2CCCC[N@@H+]2CC2=CC=CC=C2)C1	REAL300004635411	0	50	0.0	-76.06	372.95	9.46	-66.60
O=C([O-])[C@H]1C[C@@H](C(=O)NCC2CCCC[N@H+]2CC2=CC=CC=C2)C1	REAL300004635411	1	50	0.0	-75.50	377.77	10.19	-65.31
CC(C)[C@@]1(C(=O)[O-])C[C@@H]1C(=O)NCC1CCCC[N@@H+]1CC1=CC=CC=C1	REAL300004635412	0	56	0.0	-74.58	413.33	11.63	-62.95
CC(C)[C@@]1(C(=O)[O-])C[C@@H]1C(=O)NCC1CCCC[N@H+]1CC1=CC=CC=C1	REAL300004635412	1	56	0.0	-74.60	412.49	11.64	-62.96
CC1=CC=C(C(=O)[O-])C=C1C(=O)NCC1CCCC[N@@H+]1CC1=CC=CC=C1	REAL300004635413	0	53	0.0	-62.20	397.42	11.19	-51.01
CC1=CC=C(C(=O)[O-])C=C1C(=O)NCC1CCCC[N@H+]1CC1=CC=CC=C1	REAL300004635413	1	53	0.0	-62.70	397.75	11.20	-51.50
CC1(C(=O)[O-])CC(C(=O)NCC2CCCC[N@@H+]2CC2=CC=CC=C2)C1	REAL300004635414	0	53	0.0	-65.54	394.81	10.58	-54.96
CC1(C(=O)[O-])CC(C(=O)NCC2CCCC[N@H+]2CC2=CC=CC=C2)C1	REAL300004635414	1	53	0.0	-65.83	390.63	9.91	-55.92
O=C([O-])C1=C(C(=O)NCC2CCCC[N@@H+]2CC2=CC=CC=C2)C=CS1	REAL300004635415	0	47	0.0	-77.38	368.75	10.43	-66.95
O=C([O-])C1=C(C(=O)NCC2CCCC[N@H+]2CC2=CC=CC=C2)C=CS1	REAL300004635415	1	47	0.0	-78.79	368.51	10.46	-68.33
O=C([O-])C1=NNC(C(=O)NCC2CCCC[N@@H+]2CC2=CC=CC=C2)=C1	REAL300004635416	0	47	0.0	-79.44	365.05	6.89	-72.55
O=C([O-])C1=NNC(C(=O)NCC2CCCC[N@H+]2CC2=CC=CC=C2)=C1	REAL300004635416	1	47	0.0	-79.55	369.48	7.60	-71.95
CC1=C(C(=O)[O-])C=NC=C1C(=O)NCC1CCCC[N@@H+]1CC1=CC=CC=C1	REAL300004635417	0	52	0.0	-73.90	391.05	9.92	-63.98
CC1=C(C(=O)[O-])C=NC=C1C(=O)NCC1CCCC[N@H+]1CC1=CC=CC=C1	REAL300004635417	1	52	0.0	-73.47	382.26	9.30	-64.17
CCCC(C(=O)[O-])C(=O)NCC1CCCC[N@@H+]1CC1=CC=CC=C1	REAL300004635418	0	52	0.0	-50.76	382.84	9.74	-41.02
CCCC(C(=O)[O-])C(=O)NCC1CCCC[N@H+]1CC1=CC=CC=C1	REAL300004635418	1	52	0.0	-49.56	381.70	9.69	-39.87
CC1=CC(C(=O)[O-])=CC=C1C(=O)NCC1CCCC[N@@H+]1CC1=CC=CC=C1	REAL300004635419	0	53	0.0	-75.35	401.69	11.89	-63.46
CC1=CC(C(=O)[O-])=CC=C1C(=O)NCC1CCCC[N@H+]1CC1=CC=CC=C1	REAL300004635419	1	53	0.0	-75.63	396.89	11.14	-64.49
O=C([O-])C1=CC=C(C(=O)NCC2CCCC[N@@H+]2CC2=CC=CC=C2)C(Cl)=C1	REAL300004635420	0	50	0.0	-74.09	393.67	10.98	-63.11
O=C([O-])C1=CC=C(C(=O)NCC2CCCC[N@H+]2CC2=CC=CC=C2)C(Cl)=C1	REAL300004635420	1	50	0.0	-74.71	393.95	11.00	-63.71
O=C([O-])C1CC2(C1)CC(C(=O)NCC1CCCC[N@@H+]1CC1=CC=CC=C1)C2	REAL300004635421	0	57	0.0	-74.80	426.23	12.02	-62.78
O=C([O-])C1CC2(C1)CC(C(=O)NCC1CCCC[N@H+]1CC1=CC=CC=C1)C2	REAL300004635421	1	57	0.0	-77.13	426.61	12.05	-65.08
COC1=CC(C(=O)[O-])=NC(C(=O)NCC2CCCC[N@@H+]2CC2=CC=CC=C2)=C1	REAL300004635422	0	53	0.0	-57.59	413.46	8.80	-48.79
COC1=CC(C(=O)[O-])=NC(C(=O)NCC2CCCC[N@H+]2CC2=CC=CC=C2)=C1	REAL300004635422	1	53	0.0	-58.69	409.32	8.09	-50.60
CN1C(C(=O)[O-])=CC=C1C(=O)NCC1CCCC[N@@H+]1CC1=CC=CC=C1	REAL300004635423	0	51	0.0	-74.40	388.36	10.39	-64.01
CN1C(C(=O)[O-])=CC=C1C(=O)NCC1CCCC[N@H+]1CC1=CC=CC=C1	REAL300004635423	1	51	0.0	-67.35	385.10	10.62	-56.73
O=C([O-])C1(C(=O)NCC2CCCC[N@@H+]2CC2=CC=CC=C2)CC=CC1	REAL300004635424	0	51	0.0	-56.77	377.67	10.01	-46.76
O=C([O-])C1(C(=O)NCC2CCCC[N@H+]2CC2=CC=CC=C2)CC=CC1	REAL300004635424	1	51	0.0	-56.08	384.42	10.36	-45.72
O=C([O-])CCC1=CC=C(C(=O)NCC2CCCC[N@@H+]2CC2=CC=CC=C2)C=C1	REAL300004635425	0	56	0.0	-74.58	429.30	12.76	-61.82
O=C([O-])CCC1=CC=C(C(=O)NCC2CCCC[N@H+]2CC2=CC=CC=C2)C=C1	REAL300004635425	1	56	0.0	-74.58	429.22	12.76	-61.82
CC1=NNC(C(=O)NCC2CCCC[N@@H+]2CC2=CC=CC=C2)=C1C(=O)[O-]	REAL300004635426	0	50	0.0	-74.68	376.72	8.29	-66.39
CC1=NNC(C(=O)NCC2CCCC[N@H+]2CC2=CC=CC=C2)=C1C(=O)[O-]	REAL300004635426	1	50	0.0	-74.64	376.62	8.30	-66.34
O=C([O-])CC1(CC(=O)NCC2CCCC[N@@H+]2CC2=CC=CC=C2)CC1	REAL300004635427	0	53	0.0	-65.13	396.82	10.94	-54.19
O=C([O-])CC1(CC(=O)NCC2CCCC[N@H+]2CC2=CC=CC=C2)CC1	REAL300004635427	1	53	0.0	-62.10	399.02	10.91	-51.19
O=C([O-])C1C(F)(F)C12CC(C(=O)NCC1CCCC[N@@H+]1CC1=CC=CC=C1)C2	REAL300004635428	0	54	0.0	-73.92	419.70	11.67	-62.25
O=C([O-])C1C(F)(F)C12CC(C(=O)NCC1CCCC[N@H+]1CC1=CC=CC=C1)C2	REAL300004635428	1	54	0.0	-62.70	410.76	11.02	-51.68
O=C([O-])C1=NC(C(=O)NCC2CCCC[N@@H+]2CC2=CC=CC=C2)=CS1	REAL300004635429	0	46	0.0	-58.35	371.29	7.66	-50.69
O=C([O-])C1=NC(C(=O)NCC2CCCC[N@H+]2CC2=CC=CC=C2)=CS1	REAL300004635429	1	46	0.0	-58.41	371.13	7.64	-50.77
COC(C(=O)[O-])C(=O)NCC1CCCC[N@@H+]1CC1=CC=CC=C1	REAL300004635430	0	47	0.0	-57.48	361.66	8.88	-48.60
COC(C(=O)[O-])C(=O)NCC1CCCC[N@H+]1CC1=CC=CC=C1	REAL300004635430	1	47	0.0	-57.54	361.59	8.88	-48.66
C[C@]1(C(=O)NCC2CCCC[N@@H+]2CC2=CC=CC=C2)C[C@H]1C(=O)[O-]	REAL300004635431	0	50	0.0	-72.22	381.49	10.12	-62.10
C[C@]1(C(=O)NCC2CCCC[N@H+]2CC2=CC=CC=C2)C[C@H]1C(=O)[O-]	REAL300004635431	1	50	0.0	-72.95	376.34	9.62	-63.33
CC1=C(C(=O)NCC2CCCC[N@@H+]2CC2=CC=CC=C2)C=C(C(=O)[O-])S1	REAL300004635432	0	50	0.0	-63.55	390.45	10.32	-53.23
CC1=C(C(=O)NCC2CCCC[N@H+]2CC2=CC=CC=C2)C=C(C(=O)[O-])S1	REAL300004635432	1	50	0.0	-63.22	394.87	11.02	-52.20
CC1=C(C(=O)[O-])C=CC(F)=C1C(=O)NCC1CCCC[N@@H+]1CC1=CC=CC=C1	REAL300004635433	0	53	0.0	-63.48	400.79	10.79	-52.69
CC1=C(C(=O)[O-])C=CC(F)=C1C(=O)NCC1CCCC[N@H+]1CC1=CC=CC=C1	REAL300004635433	1	53	0.0	-64.84	409.49	11.46	-53.38
O=C([O-])C1=NC=CC=C1CCC(=O)NCC1CCCC[N@@H+]1CC1=CC=CC=C1	REAL300004635434	0	55	0.0	-69.92	418.74	10.67	-59.25
O=C([O-])C1=NC=CC=C1CCC(=O)NCC1CCCC[N@H+]1CC1=CC=CC=C1	REAL300004635434	1	55	0.0	-71.94	418.50	10.63	-61.31
O=C([O-])C12CC(C(=O)NCC3CCCC[N@@H+]3CC3=CC=CC=C3)(C1)OC2	REAL300004635435	0	52	0.0	-67.61	391.25	8.04	-59.57
O=C([O-])C12CC(C(=O)NCC3CCCC[N@H+]3CC3=CC=CC=C3)(C1)OC2	REAL300004635435	1	52	0.0	-67.42	395.48	8.76	-58.66
CC(C(=O)[O-])C(=O)NCC1CCCC[N@@H+]1CC1=CC=CC=C1	REAL300004635436	0	46	0.0	-70.20	337.58	9.17	-61.03
CC(C(=O)[O-])C(=O)NCC1CCCC[N@H+]1CC1=CC=CC=C1	REAL300004635436	1	46	0.0	-72.07	348.26	9.83	-62.24
O=C([O-])C1=CC=C(/C=C/C(=O)NCC2CCCC[N@@H+]2CC2=CC=CC=C2)C=C1	REAL300004635437	0	54	0.0	-78.33	411.07	11.71	-66.62
O=C([O-])C1=CC=C(/C=C/C(=O)NCC2CCCC[N@H+]2CC2=CC=CC=C2)C=C1	REAL300004635437	1	54	0.0	-79.54	420.18	12.39	-67.15
CC1CC1(C(=O)[O-])C(=O)NCC1CCCC[N@@H+]1CC1=CC=CC=C1	REAL300004635438	0	50	0.0	-45.72	365.09	9.78	-35.94
CC1CC1(C(=O)[O-])C(=O)NCC1CCCC[N@H+]1CC1=CC=CC=C1	REAL300004635438	1	50	0.0	-47.99	372.11	10.32	-37.67
O=C([O-])C1(C(=O)NCC2CCCC[N@@H+]2CC2=CC=CC=C2)CC2(CCC2)C1	REAL300004635439	0	57	0.0	-51.99	416.52	11.87	-40.12
O=C([O-])C1(C(=O)NCC2CCCC[N@H+]2CC2=CC=CC=C2)CC2(CCC2)C1	REAL300004635439	1	57	0.0	-52.52	418.76	11.54	-40.98
CN1N=CC(C(=O)[O-])=C1C(=O)NCC1CCCC[N@@H+]1CC1=CC=CC=C1	REAL300004635440	0	50	0.0	-64.97	391.43	8.60	-56.37
CN1N=CC(C(=O)[O-])=C1C(=O)NCC1CCCC[N@H+]1CC1=CC=CC=C1	REAL300004635440	1	50	0.0	-63.46	387.42	7.91	-55.55
O=C([O-])C1=CSC2=C1NC(C(=O)NCC1CCCC[N@@H+]1CC1=CC=CC=C1)=C2	REAL300004635441	0	51	0.0	-64.58	410.78	10.21	-54.37
O=C([O-])C1=CSC2=C1NC(C(=O)NCC1CCCC[N@H+]1CC1=CC=CC=C1)=C2	REAL300004635441	1	51	0.0	-65.28	406.64	9.50	-55.78
O=C([O-])C1=CC2=C(C=C(C(=O)NCC3CCCC[N@@H+]3CC3=CC=CC=C3)N2)S1	REAL300004635442	0	51	0.0	-77.34	410.97	10.35	-66.99
O=C([O-])C1=CC2=C(C=C(C(=O)NCC3CCCC[N@H+]3CC3=CC=CC=C3)N2)S1	REAL300004635442	1	51	0.0	-77.68	406.82	9.64	-68.04
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CC[NH+](CC)C(CNC(=O)C1=CC=C(C(=O)[O-])N1C)C1=CC=CO1	REAL300004635924	0	47	0.0	-61.95	354.91	8.18	-53.77
CC[NH+](CC)C(CNC(=O)C1(C(=O)[O-])CC=CC1)C1=CC=CO1	REAL300004635925	0	47	0.0	-51.04	357.35	7.79	-43.25
CC[NH+](CC)C(CNC(=O)C1=CC=C(CCC(=O)[O-])C=C1)C1=CC=CO1	REAL300004635926	0	52	0.0	-71.34	396.37	10.35	-60.99
CC[NH+](CC)C(CNC(=O)C1=C(C(=O)[O-])C(C)=NN1)C1=CC=CO1	REAL300004635927	1	46	0.0	-72.64	348.27	6.67	-65.97
CC[NH+](CC)C(CNC(=O)CC1(CC(=O)[O-])CC1)C1=CC=CO1	REAL300004635928	0	49	0.0	-57.15	368.56	8.37	-48.78
CC[NH+](CC)C(CNC(=O)C1CC2(C1)C(C(=O)[O-])C2(F)F)C1=CC=CO1	REAL300004635929	0	50	0.0	-71.56	387.34	9.14	-62.42
CC[NH+](CC)C(CNC(=O)C1=CSC(C(=O)[O-])=N1)C1=CC=CO1	REAL300004635930	0	42	0.0	-48.34	348.54	5.69	-42.65
CC[NH+](CC)C(CNC(=O)[C@@]1(C)C[C@H]1C(=O)[O-])C1=CC=CO1	REAL300004635931	0	46	0.0	-40.30	354.00	7.56	-32.74
CC[NH+](CC)C(CNC(=O)C1=C(C)SC(C(=O)[O-])=C1)C1=CC=CO1	REAL300004635932	0	46	0.0	-58.17	367.63	8.51	-49.66
CC[NH+](CC)C(CNC(=O)C1=CC2=C(SC(C(=O)[O-])=C2)S1)C1=CC=CO1	REAL300004635933	0	46	0.0	-72.49	388.69	9.14	-63.35
CC[NH+](CC)C(CNC(=O)C1=CC(OC)=CC(C(=O)[O-])=C1Cl)C1=CC=CO1	REAL300004635934	0	50	0.0	-71.78	396.14	8.37	-63.41
CC[NH+](CC)C(CNC(=O)C1=C(F)C=CC(C(=O)[O-])=C1C)C1=CC=CO1	REAL300004635935	0	49	0.0	-59.98	382.72	8.83	-51.15
CC[NH+](CC)C(CNC(=O)C1=CC2=C(C(=O)[O-])C=CC=C2S1)C1=CC=CO1	REAL300004635936	0	49	0.0	-78.91	393.54	9.83	-69.08
CC[NH+](CC)C(CNC(=O)CCC1=CC=CN=C1C(=O)[O-])C1=CC=CO1	REAL300004635937	0	51	0.0	-69.68	392.44	8.02	-61.66
CC[NH+](CC)C(CNC(=O)C12CC(C(=O)[O-])(C1)CO2)C1=CC=CO1	REAL300004635938	0	48	0.0	-63.65	365.54	6.85	-56.80
CC[NH+](CC)C(CNC(=O)/C=C/C1=CC=C(C(=O)[O-])C=C1)C1=CC=CO1	REAL300004635939	0	50	0.0	-76.70	387.76	9.83	-66.87
CC[NH+](CC)C(CNC(=O)C1(C(=O)[O-])CC1C)C1=CC=CO1	REAL300004635940	0	46	0.0	-42.88	342.22	8.51	-34.37
CC[NH+](CC)C(CNC(=O)C1(C(=O)[O-])CC2(CCC2)C1)C1=CC=CO1	REAL300004635941	0	53	0.0	-44.42	382.64	9.28	-35.14
CC[NH+](CC)C(CNC(=O)C1=C(C(=O)[O-])C=NN1C)C1=CC=CO1	REAL300004635942	0	46	0.0	-78.56	352.29	7.28	-71.28
CC[NH+](CC)C(CNC(=O)C1=CC2=C(N1)C(C(=O)[O-])=CS2)C1=CC=CO1	REAL300004635943	0	47	0.0	-59.63	382.37	7.68	-51.95
CC[NH+](CC)C(CNC(=O)C1=CC2=C(C=C(C(=O)[O-])S2)N1)C1=CC=CO1	REAL300004635944	0	47	0.0	-73.20	384.24	7.71	-65.49
CC[NH+](CC)C(CNC(=O)C1=CC2=C(N1)C(C(=O)[O-])=CO2)C1=CC=CO1	REAL300004635945	0	47	0.0	-59.49	369.29	6.98	-52.51
CC[NH+](CC)C(CNC(=O)C1=CC=CC(C(=O)[O-])=C1C)C1=CC=CO1	REAL300004635946	0	49	0.0	-80.07	368.12	9.11	-70.96
CC[NH+](CC)C(CNC(=O)C=CC1=CC=C(C(=O)[O-])N=C1)C1=CC=CO1	REAL300004635947	0	49	0.0	-77.59	388.76	7.96	-69.63
C=C1CCC1(C(=O)[O-])C(=O)NCC(C1=CC=CO1)[NH+](CC)CC	REAL300004635948	0	47	0.0	-46.91	360.89	7.88	-39.03
CC[NH+](CC)C(CNC(=O)C1=CC(C(=O)[O-])=CS1)C1=CC=CO1	REAL300004635949	0	43	0.0	-75.22	352.09	7.57	-67.65
CC[NH+](CC)C(CNC(=O)[C@@H]1[C@H]2CC[C@H](O2)[C@@H]1C(=O)[O-])C1=CC=CO1	REAL300004635950	0	51	0.0	-61.25	378.59	7.01	-54.24
CC[NH+](CC)C(CNC(=O)C1=CC=CC2=C(C(=O)[O-])C=CC=C12)C1=CC=CO1	REAL300004635951	0	52	0.0	-77.74	393.96	10.75	-66.99
CC[NH+](CC)C(CNC(=O)[C@@]1(C(C)C)C[C@H]1C(=O)[O-])C1=CC=CO1	REAL300004635952	0	52	0.0	-74.58	373.40	10.48	-64.10
CC[NH+](CC)C(CNC(=O)CC1=CC=C(C(=O)[O-])C=C1C)C1=CC=CO1	REAL300004635953	0	52	0.0	-87.72	393.98	9.93	-77.79
CC[NH+](CC)C(CNC(=O)CC1=CC(C(=O)[O-])=CS1)C1=CC=CO1	REAL300004635954	0	46	0.0	-80.16	375.02	8.37	-71.79
CC[NH+](CC)C(CNC(=O)CC1=CC=C(C(=O)[O-])C(F)=C1)C1=CC=CO1	REAL300004635955	0	49	0.0	-88.86	387.54	9.27	-79.59
CC[NH+](CC)C(CNC(=O)[C@H]1[C@@H](C(=O)[O-])C1(C)C)C1=CC=CO1	REAL300004635956	0	49	0.0	-56.88	360.61	8.82	-48.06
CC[NH+](CC)C(CNC(=O)C1=C2CCCCC2=C(C(=O)[O-])S1)C1=CC=CO1	REAL300004635957	0	53	0.0	-60.38	407.38	10.09	-50.29
CC[NH+](CC)C(CNC(=O)C12CCC(C(=O)[O-])(CC1)CC2)C1=CC=CO1	REAL300004635958	0	56	0.0	-74.22	401.66	9.51	-64.71
CN(CCCCNC(=O)C[N@@H+]1CCCC(C(=O)[O-])C1)C1=CC=CC=C1	REAL300004636085	0	54	0.0	-50.29	410.98	9.64	-40.65
CN(CCCCNC(=O)C[N@H+]1CCCC(C(=O)[O-])C1)C1=CC=CC=C1	REAL300004636085	1	54	0.0	-50.97	411.64	9.66	-41.31
CCN(CCC1=CC=CC=N1)C(=O)C[N@@H+]1CCCC(C(=O)[O-])C1	REAL300004636194	0	48	0.0	-45.46	363.48	8.96	-36.50
CCN(CCC1=CC=CC=N1)C(=O)C[N@H+]1CCCC(C(=O)[O-])C1	REAL300004636194	1	48	0.0	-47.18	364.35	9.43	-37.75
C[NH+](C)CCOC1=CC=C(NC(=O)C2=CC=C(C(=O)[O-])C=C2)C=C1Cl	REAL300004636236	0	44	0.0	-73.71	373.12	9.30	-64.41
C[NH+](C)CCOC1=CC=C(NC(=O)C2=CC=CC(OCC(=O)[O-])=C2)C=C1Cl	REAL300004636237	0	48	0.0	-84.07	404.45	9.56	-74.51
C[NH+](C)CCOC1=CC=C(NC(=O)C2=CC=CC(C(=O)[O-])=C2)C=C1Cl	REAL300004636238	0	44	0.0	-88.36	373.42	9.28	-79.08
C[NH+](C)CCOC1=CC=C(NC(=O)C2=CC=C(C(=O)[O-])S2)C=C1Cl	REAL300004636239	0	41	0.0	-72.67	367.42	8.47	-64.20
C[NH+](C)CCOC1=CC=C(NC(=O)C2=CC=CC(C(=O)[O-])=N2)C=C1Cl	REAL300004636240	0	43	0.0	-71.48	371.53	7.57	-63.91
C[NH+](C)CCOC1=CC=C(NC(=O)CCC2=CC=C(C(=O)[O-])C=C2)C=C1Cl	REAL300004636241	0	50	0.0	-78.94	419.16	10.81	-68.13
C[NH+](C)CCOC1=CC=C(NC(=O)C2=CC=NC(C(=O)[O-])=C2)C=C1Cl	REAL300004636242	0	43	0.0	-89.10	369.45	7.53	-81.57
C[NH+](C)CCOC1=CC=C(NC(=O)C=CC2=CC=C(C(=O)[O-])C=C2)C=C1Cl	REAL300004636243	0	48	0.0	-77.90	407.63	10.49	-67.41
C[NH+](C)CCOC1=CC=C(NC(=O)C2=CC=C(C(=O)[O-])O2)C=C1Cl	REAL300004636244	0	41	0.0	-67.86	359.51	7.72	-60.14
C[NH+](C)CCOC1=CC=C(NC(=O)CCC2=CC=CC=C2C(=O)[O-])C=C1Cl	REAL300004636245	0	50	0.0	-72.97	410.46	10.52	-62.45
C[NH+](C)CCOC1=CC=C(NC(=O)CC2=CC=CC(C(=O)[O-])=C2)C=C1Cl	REAL300004636246	0	47	0.0	-79.96	397.77	9.99	-69.97
C[NH+](C)CCOC1=CC=C(NC(=O)C2(C(=O)[O-])CC2)C=C1Cl	REAL300004636247	0	41	0.0	-63.72	346.07	7.83	-55.89
C[NH+](C)CCOC1=CC=C(NC(=O)C2(C(=O)[O-])CC2)C=C1Cl	REAL300004636248	0	41	0.0	-63.72	346.07	7.83	-55.89
C[NH+](C)CCOC1=CC=C(NC(=O)C2CCCC(C(=O)[O-])C2)C=C1Cl	REAL300004636249	0	50	0.0	-77.75	392.93	9.40	-68.35
C[NH+](C)CCOC1=CC=C(NC(=O)C2=CC=C(C(=O)[O-])N=C2)C=C1Cl	REAL300004636250	0	43	0.0	-74.64	368.96	7.54	-67.10
C[NH+](C)CCOC1=CC=C(NC(=O)C2=CC=C(C(=O)[O-])C=N2)C=C1Cl	REAL300004636251	0	43	0.0	-70.11	370.48	7.59	-62.52
C[NH+](C)CCOC1=CC=C(NC(=O)CC(C)(C)CC(=O)[O-])C=C1Cl	REAL300004636252	0	49	0.0	-77.96	382.57	8.72	-69.24
C[NH+](C)CCOC1=CC=C(NC(=O)C2=CC=C(C(=O)[O-])C=C2F)C=C1Cl	REAL300004636253	0	44	0.0	-78.64	377.87	9.38	-69.26
C[NH+](C)CCOC1=CC=C(NC(=O)C2=CN=C(C(=O)[O-])C=N2)C=C1Cl	REAL300004636254	0	42	0.0	-72.16	366.32	5.72	-66.44
C[NH+](C)CCOC1=CC=C(NC(=O)[C@H]2CC[C@H](C(=O)[O-])CC2)C=C1Cl	REAL300004636255	0	50	0.0	-78.18	399.44	9.55	-68.63
C[NH+](C)CCOC1=CC=C(NC(=O)C2CCC(C(=O)[O-])CC2)C=C1Cl	REAL300004636256	0	50	0.0	-75.11	392.96	9.39	-65.72
C[NH+](C)CCOC1=CC=C(NC(=O)CC2=CC=C(C(=O)[O-])C=C2)C=C1Cl	REAL300004636257	0	47	0.0	-81.01	397.81	9.98	-71.03
C[NH+](C)CCOC1=CC=C(NC(=O)CN2C=C(C(=O)[O-])N=N2)C=C1Cl	REAL300004636258	0	43	0.0	-82.93	375.17	5.97	-76.96
CC1=NC(C(=O)NC2=CC=C(OCC[NH+](C)C)C(Cl)=C2)=CC=C1C(=O)[O-]	REAL300004636259	0	46	0.0	-66.82	386.62	8.07	-58.75
C[NH+](C)CCOC1=CC=C(NC(=O)C2=CC=C(C(=O)[O-])C=C2)C=C1Cl	REAL300004636260	0	44	0.0	-73.71	373.12	9.30	-64.41
C[NH+](C)CCOC1=CC=C(NC(=O)[C@H]2CC[C@@H](C(=O)[O-])C2)C=C1Cl	REAL300004636261	0	47	0.0	-82.54	380.45	8.90	-73.64
C[NH+](C)CCOC1=CC=C(NC(=O)C2=CC=CC(CC(=O)[O-])=C2)C=C1Cl	REAL300004636262	0	47	0.0	-82.28	395.54	10.07	-72.21
C[NH+](C)CCOC1=CC=C(NC(=O)C2=C(CC(=O)[O-])OC=C2)C=C1Cl	REAL300004636263	0	44	0.0	-75.47	375.83	8.21	-67.26
CC1=COC(CC(=O)[O-])=C1C(=O)NC1=CC=C(OCC[NH+](C)C)C(Cl)=C1	REAL300004636264	0	47	0.0	-68.54	402.71	8.83	-59.71
C[NH+](C)CCOC1=CC=C(NC(=O)C2=CC(C(=O)[O-])=CC=N2)C=C1Cl	REAL300004636265	0	43	0.0	-77.96	371.01	7.58	-70.38
C[NH+](C)CCOC1=CC=C(NC(=O)C23CC(C(=O)[O-])(C2)C3)C=C1Cl	REAL300004636266	0	45	0.0	-76.33	376.58	8.88	-67.45
C[NH+](C)CCOC1=CC=C(NC(=O)C2(C(=O)[O-])CCC2)C=C1Cl	REAL300004636267	0	44	0.0	-68.14	360.46	8.26	-59.88
C[NH+](C)CCOC1=CC=C(NC(=O)C(C)(C)C(=O)[O-])C=C1Cl	REAL300004636268	0	43	0.0	-82.36	353.29	8.40	-73.96
C[NH+](C)CCOC1=CC=C(NC(=O)CC2CCC(C(=O)[O-])CC2)C=C1Cl	REAL300004636269	0	53	0.0	-83.07	418.17	10.24	-72.83
C[NH+](C)CCOC1=CC=C(NC(=O)C23CCC(C(=O)[O-])(CC2)C3)C=C1Cl	REAL300004636270	0	51	0.0	-85.53	407.24	9.70	-75.83
C[NH+](C)CCOC1=CC=C(NC(=O)C23CCC(C(=O)[O-])(CC2)CC3)C=C1Cl	REAL300004636271	0	54	0.0	-74.79	416.70	10.20	-64.59
C[NH+](C)CCOC1=CC=C(NC(=O)CC(C)(C)CC(=O)[O-])C=C1Cl	REAL300004636272	0	49	0.0	-77.96	382.57	8.72	-69.24
C[NH+](C)CCOC1=CC=C(NC(=O)CCCC(=O)[O-])C=C1Cl	REAL300004636273	0	43	0.0	-81.70	359.88	7.92	-73.78
CC(CC(=O)[O-])CC(=O)NC1=CC=C(OCC[NH+](C)C)C(Cl)=C1	REAL300004636274	0	46	0.0	-80.60	372.82	8.34	-72.26
C[NH+](C)CCOC1=CC=C(NC(=O)C2=NOC(C(=O)[O-])=C2)C=C1Cl	REAL300004636275	0	40	0.0	-68.80	354.23	6.86	-61.94
C[NH+](C)CCOC1=CC=C(NC(=O)C2(C(=O)[O-])CCCC2)C=C1Cl	REAL300004636276	0	47	0.0	-67.12	374.85	8.89	-58.23
CC1=C(C(=O)NC2=CC=C(OCC[NH+](C)C)C(Cl)=C2)C=C(C(=O)[O-])O1	REAL300004636277	0	44	0.0	-72.98	376.12	8.45	-64.53
CC1=C(C(=O)[O-])OC(C(=O)NC2=CC=C(OCC[NH+](C)C)C(Cl)=C2)=C1	REAL300004636278	0	44	0.0	-70.09	377.43	8.30	-61.79
C[NH+](C)CCOC1=CC=C(NC(=O)CN2C=C(C(=O)[O-])C=N2)C=C1Cl	REAL300004636279	0	44	0.0	-79.62	379.86	7.46	-72.16
C[NH+](C)CCOC1=CC=C(NC(=O)C2=CC=C(C=CC(=O)[O-])O2)C=C1Cl	REAL300004636280	0	45	0.0	-71.72	392.68	8.88	-62.84
C[NH+](C)CCOC1=CC=C(NC(=O)C2(C(=O)[O-])CC3(CCC3)C2)C=C1Cl	REAL300004636281	0	51	0.0	-68.00	404.79	9.97	-58.03
C[NH+](C)CCOC1=CC=C(NC(=O)C2=CC=C(OCC(=O)[O-])C=C2)C=C1Cl	REAL300004636282	0	48	0.0	-77.75	404.44	9.57	-68.18
C[NH+](C)CCOC1=CC=C(NC(=O)CCSCC(=O)[O-])C=C1Cl	REAL300004636283	0	44	0.0	-76.27	382.91	8.51	-67.76
C[NH+](C)CCOC1=CC=C(NC(=O)C2=CC=C(C(=O)[O-])C=N2)C=C1Cl	REAL300004636284	0	43	0.0	-70.11	370.48	7.59	-62.52
C[NH+](C)CCOC1=CC=C(NC(=O)COCC(=O)[O-])C=C1Cl	REAL300004636285	0	41	0.0	-84.32	352.01	7.08	-77.24
CN1N=C(C(=O)[O-])C=C1C(=O)NC1=CC=C(OCC[NH+](C)C)C(Cl)=C1	REAL300004636286	0	44	0.0	-80.52	373.03	7.17	-73.35
C[C@@H]1C[C@H](C(=O)NC2=CC=C(OCC[NH+](C)C)C(Cl)=C2)O[C@H]1C(=O)[O-]	REAL300004636287	0	48	0.0	-85.55	395.58	8.72	-76.83
C[NH+](C)CCOC1=CC=C(NC(=O)C(C)(C)CCC(=O)[O-])C=C1Cl	REAL300004636288	0	49	0.0	-83.30	391.42	8.83	-74.47
C[NH+](C)CCOC1=CC=C(NC(=O)C2=CC=C(CC(=O)[O-])C=C2)C=C1Cl	REAL300004636289	0	47	0.0	-76.54	395.62	10.06	-66.48
C[NH+](C)CCOC1=CC=C(NC(=O)C2=CC=C(C=CC(=O)[O-])C=C2)C=C1Cl	REAL300004636290	0	48	0.0	-76.60	405.21	10.61	-65.99
C[NH+](C)CCOC1=CC=C(NC(=O)C=CC2=CC(C(=O)[O-])=CO2)C=C1Cl	REAL300004636291	0	45	0.0	-78.30	392.42	8.75	-69.55
C[NH+](C)CCOC1=CC=C(NC(=O)C2=CC=CC=C2CCC(=O)[O-])C=C1Cl	REAL300004636292	0	50	0.0	-83.29	407.80	10.79	-72.50
C[NH+](C)CCOC1=CC=C(NC(=O)COCC2=C(C(=O)[O-])N=CO2)C=C1Cl	REAL300004636293	0	47	0.0	-82.14	405.88	4.97	-77.17
C[NH+](C)CCOC1=CC=C(NC(=O)C=CC2=CC=C(C(=O)[O-])O2)C=C1Cl	REAL300004636294	0	45	0.0	-73.53	393.72	9.12	-64.41
C[NH+](C)CCOC1=CC=C(NC(=O)[C@H]2CC[C@@H](C(=O)[O-])C2)C=C1Cl	REAL300004636295	0	47	0.0	-82.54	380.45	8.90	-73.64
CC1=CC=C(C(=O)NC2=CC=C(OCC[NH+](C)C)C(Cl)=C2)C=C1C(=O)[O-]	REAL300004636296	0	47	0.0	-79.14	389.27	9.84	-69.30
C[NH+](C)CCOC1=CC=C(NC(=O)C2=CN=CC(C(=O)[O-])=C2)C=C1Cl	REAL300004636297	0	43	0.0	-72.81	368.26	7.52	-65.29
CC1=NC=C(C(=O)[O-])C=C1C(=O)NC1=CC=C(OCC[NH+](C)C)C(Cl)=C1	REAL300004636298	0	46	0.0	-67.73	384.21	8.18	-59.55
C[NH+](C)CCOC1=CC=C(NC(=O)CN2C=CC(C(=O)[O-])=N2)C=C1Cl	REAL300004636299	0	44	0.0	-88.71	379.49	7.47	-81.24
C[NH+](C)CCOC1=CC=C(NC(=O)CCCN2C=CC(C(=O)[O-])=N2)C=C1Cl	REAL300004636300	0	50	0.0	-89.73	422.78	8.86	-80.87
C[NH+](C)CCOC1=CC=C(NC(=O)[C@H]2CC[C@H]2C(=O)[O-])C=C1Cl	REAL300004636301	0	44	0.0	-73.10	360.42	8.24	-64.86
C[NH+](C)CCOC1=CC=C(NC(=O)[C@H]2CC[C@@H](CCC(=O)[O-])O2)C=C1Cl	REAL300004636302	0	51	0.0	-79.85	416.70	9.13	-70.72
C[NH+](C)CCOC1=CC=C(NC(=O)CC[C@@H]2C[C@H](C(=O)[O-])CO2)C=C1Cl	REAL300004636303	0	51	0.0	-73.20	415.95	8.12	-65.08
C[NH+](C)CCOC1=CC=C(NC(=O)[C@H]2CC[C@H]2C(=O)[O-])C=C1Cl	REAL300004636304	0	44	0.0	-73.10	360.42	8.24	-64.86
C[NH+](C)CCOC1=CC=C(NC(=O)[C@H]2C[C@H]2C(=O)[O-])C=C1Cl	REAL300004636305	0	41	0.0	-78.22	348.15	7.74	-70.48
CC1=C(C(=O)NC2=CC=C(OCC[NH+](C)C)C(Cl)=C2)OC(C(=O)[O-])=C1	REAL300004636306	0	44	0.0	-69.87	377.36	8.38	-61.49
C[NH+](C)CCOC1=CC=C(NC(=O)[C@@H]2C3C=CC(CC3)[C@@H]2C(=O)[O-])C=C1Cl	REAL300004636307	0	52	0.0	-74.23	404.41	10.44	-63.79
CCC(C(=O)[O-])C(=O)NC1=CC=C(OCC[NH+](C)C)C(Cl)=C1	REAL300004636308	0	43	0.0	-67.40	352.44	7.90	-59.50
CC(C)C(C(=O)[O-])C(=O)NC1=CC=C(OCC[NH+](C)C)C(Cl)=C1	REAL300004636309	0	46	0.0	-70.14	374.39	8.30	-61.84
C[NH+](C)CCOC1=CC=C(NC(=O)[C@H]2CCCC[C@H]2C(=O)[O-])C=C1Cl	REAL300004636310	0	50	0.0	-80.70	386.96	9.93	-70.77
C[NH+](C)CCOC1=CC=C(NC(=O)CN2CCCC(C(=O)[O-])C2)C=C1Cl	REAL300004636311	1	52	0.0	-71.98	412.53	7.35	-64.63
C[NH+](C)CCOC1=CC=C(NC(=O)[C@@H]2C[C@H]2C(=O)[O-])C=C1Cl	REAL300004636312	0	41	0.0	-76.52	350.24	7.86	-68.66
C[NH+](C)CCOC1=CC=C(NC(=O)C2CC3(CC3C(=O)[O-])C2)C=C1Cl	REAL300004636313	0	48	0.0	-71.13	393.05	9.60	-61.53
C[NH+](C)CCOC1=CC=C(NC(=O)[C@H]2C[C@@H](C(=O)[O-])C2)C=C1Cl	REAL300004636314	0	44	0.0	-80.89	365.25	8.31	-72.58
CC(C)[C@@]1(C(=O)[O-])C[C@@H]1C(=O)NC1=CC=C(OCC[NH+](C)C)C(Cl)=C1	REAL300004636315	0	50	0.0	-80.10	401.26	10.32	-69.78
CC1=CC=C(C(=O)[O-])C=C1C(=O)NC1=CC=C(OCC[NH+](C)C)C(Cl)=C1	REAL300004636316	0	47	0.0	-71.17	389.30	9.97	-61.20
C[NH+](C)CCOC1=CC=C(NC(=O)C2CC(C)(C(=O)[O-])C2)C=C1Cl	REAL300004636317	0	47	0.0	-72.98	382.58	8.71	-64.27
C[NH+](C)CCOC1=CC=C(NC(=O)C2=C(C(=O)[O-])SC=C2)C=C1Cl	REAL300004636318	0	41	0.0	-86.78	359.92	9.15	-77.63
C[NH+](C)CCOC1=CC=C(NC(=O)C2=CC(C(=O)[O-])=NN2)C=C1Cl	REAL300004636319	0	41	0.0	-81.80	357.29	5.71	-76.09
C[NH+](C)CCOC1=CC=C(NC(=O)C2=NNC(C(=O)[O-])=C2)C=C1Cl	REAL300004636319	1	41	0.0	-70.18	358.17	5.68	-64.50
CC1=C(C(=O)[O-])C=NC=C1C(=O)NC1=CC=C(OCC[NH+](C)C)C(Cl)=C1	REAL300004636320	0	46	0.0	-77.54	378.74	8.09	-69.45
CCCC(C(=O)[O-])C(=O)NC1=CC=C(OCC[NH+](C)C)C(Cl)=C1	REAL300004636321	0	46	0.0	-70.04	379.26	8.52	-61.52
CC1=CC(C(=O)[O-])=CC=C1C(=O)NC1=CC=C(OCC[NH+](C)C)C(Cl)=C1	REAL300004636322	0	47	0.0	-74.43	388.96	9.98	-64.45
C[NH+](C)CCOC1=CC=C(NC(=O)C2=CC=C(C(=O)[O-])C=C2Cl)C=C1Cl	REAL300004636323	0	44	0.0	-77.01	385.83	9.81	-67.20
C[NH+](C)CCOC1=CC=C(NC(=O)C2CC3(CC(C(=O)[O-])C3)C2)C=C1Cl	REAL300004636324	0	51	0.0	-80.44	414.18	10.16	-70.28
COC1=CC(C(=O)[O-])=NC(C(=O)NC2=CC=C(OCC[NH+](C)C)C(Cl)=C2)=C1	REAL300004636325	0	47	0.0	-68.80	400.93	6.91	-61.89
CN1C(C(=O)[O-])=CC=C1C(=O)NC1=CC=C(OCC[NH+](C)C)C(Cl)=C1	REAL300004636326	0	45	0.0	-69.58	374.10	8.67	-60.91
C[NH+](C)CCOC1=CC=C(NC(=O)C2(C(=O)[O-])CC=CC2)C=C1Cl	REAL300004636327	0	45	0.0	-66.02	369.79	8.81	-57.21
C[NH+](C)CCOC1=CC=C(NC(=O)C2=CC=C(CCC(=O)[O-])C=C2)C=C1Cl	REAL300004636328	0	50	0.0	-77.30	416.95	10.87	-66.43
CC1=C(C(=O)[O-])C(C(=O)NC2=CC=C(OCC[NH+](C)C)C(Cl)=C2)=NN1	REAL300004636329	0	44	0.0	-85.14	371.04	7.14	-78.00
C[NH+](C)CCOC1=CC=C(NC(=O)CC2(CC(=O)[O-])CC2)C=C1Cl	REAL300004636330	0	47	0.0	-71.85	383.75	9.03	-62.82
C[NH+](C)CCOC1=CC=C(NC(=O)C2=CSC(C(=O)[O-])=N2)C=C1Cl	REAL300004636331	0	40	0.0	-68.17	362.80	6.45	-61.72
COC(C(=O)[O-])C(=O)NC1=CC=C(OCC[NH+](C)C)C(Cl)=C1	REAL300004636332	0	41	0.0	-68.73	348.57	6.92	-61.81
C[NH+](C)CCOC1=CC=C(NC(=O)[C@@]2(C)C[C@H]2C(=O)[O-])C=C1Cl	REAL300004636333	0	44	0.0	-71.92	366.36	8.46	-63.46
CC1=C(C(=O)NC2=CC=C(OCC[NH+](C)C)C(Cl)=C2)C=C(C(=O)[O-])S1	REAL300004636334	0	44	0.0	-70.99	383.53	9.18	-61.81
CC1=C(C(=O)[O-])C=CC(F)=C1C(=O)NC1=CC=C(OCC[NH+](C)C)C(Cl)=C1	REAL300004636335	0	47	0.0	-73.16	401.41	9.69	-63.47
C[NH+](C)CCOC1=CC=C(NC(=O)CCC2=CC=CN=C2C(=O)[O-])C=C1Cl	REAL300004636336	0	49	0.0	-77.23	407.02	8.77	-68.46
C[NH+](C)CCOC1=CC=C(NC(=O)C23CC(C(=O)[O-])(C2)CO3)C=C1Cl	REAL300004636337	0	46	0.0	-68.41	383.69	6.88	-61.53
CC(C(=O)[O-])C(=O)NC1=CC=C(OCC[NH+](C)C)C(Cl)=C1	REAL300004636338	0	40	0.0	-80.08	333.97	7.83	-72.25
C[NH+](C)CCOC1=CC=C(NC(=O)/C=C/C2=CC=C(C(=O)[O-])C=C2)C=C1Cl	REAL300004636339	0	48	0.0	-82.09	407.59	10.51	-71.58
CC1CC1(C(=O)[O-])C(=O)NC1=CC=C(OCC[NH+](C)C)C(Cl)=C1	REAL300004636340	0	44	0.0	-63.79	363.70	8.42	-55.37
C[NH+](C)CCOC1=CC=C(NC(=O)C2(C(=O)[O-])CC3(CCC3)C2)C=C1Cl	REAL300004636341	0	51	0.0	-68.00	404.79	9.97	-58.03
CN1N=CC(C(=O)[O-])=C1C(=O)NC1=CC=C(OCC[NH+](C)C)C(Cl)=C1	REAL300004636342	0	44	0.0	-79.27	367.46	7.90	-71.37
C[NH+](C)CCOC1=CC=C(NC(=O)C2=CC3=C(N2)C(C(=O)[O-])=CO3)C=C1Cl	REAL300004636343	0	45	0.0	-72.93	389.67	7.46	-65.47
CC1=C(C(=O)[O-])C=CC=C1C(=O)NC1=CC=C(OCC[NH+](C)C)C(Cl)=C1	REAL300004636344	0	47	0.0	-78.09	383.30	9.87	-68.22
C[NH+](C)CCOC1=CC=C(NC(=O)C=CC2=CC=C(C(=O)[O-])N=C2)C=C1Cl	REAL300004636345	0	47	0.0	-79.99	403.41	8.73	-71.26
C=C1CCC1(C(=O)[O-])C(=O)NC1=CC=C(OCC[NH+](C)C)C(Cl)=C1	REAL300004636346	0	45	0.0	-71.16	375.46	8.59	-62.57
C[NH+](C)CCOC1=CC=C(NC(=O)C2=CC(C(=O)[O-])=CS2)C=C1Cl	REAL300004636347	0	41	0.0	-83.08	366.35	8.32	-74.76
C[NH+](C)CCOC1=CC=C(NC(=O)[C@@H]2[C@H]3CC[C@H](O3)[C@@H]2C(=O)[O-])C=C1Cl	REAL300004636348	0	49	0.0	-69.65	392.37	7.61	-62.04
CC(C)[C@]1(C(=O)NC2=CC=C(OCC[NH+](C)C)C(Cl)=C2)C[C@H]1C(=O)[O-]	REAL300004636349	0	50	0.0	-70.54	403.81	9.52	-61.02
CC1=CC(C(=O)[O-])=CC=C1CC(=O)NC1=CC=C(OCC[NH+](C)C)C(Cl)=C1	REAL300004636350	0	50	0.0	-82.01	414.53	10.45	-71.56
C[NH+](C)CCOC1=CC=C(NC(=O)CC2=CC(C(=O)[O-])=CS2)C=C1Cl	REAL300004636351	0	44	0.0	-78.84	389.31	9.14	-69.70
C[NH+](C)CCOC1=CC=C(NC(=O)CC2=CC=C(C(=O)[O-])C(F)=C2)C=C1Cl	REAL300004636352	0	47	0.0	-83.71	402.36	10.01	-73.70
C[NH+](C)CCOC1=CC=C(NC(=O)[C@H]2[C@@H](C(=O)[O-])C2(C)C)C=C1Cl	REAL300004636353	0	47	0.0	-73.70	380.00	8.84	-64.86
C[NH+](C)CCOC1=CC=C(NC(=O)C23CCC(C(=O)[O-])(CC2)CC3)C=C1Cl	REAL300004636354	0	54	0.0	-74.79	416.70	10.20	-64.59
O=C([O-])C1=CC=C(C(=O)NC2=CC=C(CC[NH+]3CCCC3)C=C2)C=C1	REAL300004636355	0	47	0.0	-76.09	374.35	10.87	-65.22
O=C([O-])COC1=CC=CC(C(=O)NC2=CC=C(CC[NH+]3CCCC3)C=C2)=C1	REAL300004636356	0	51	0.0	-82.12	406.76	11.28	-70.84
O=C([O-])C1=CC=CC(C(=O)NC2=CC=C(CC[NH+]3CCCC3)C=C2)=C1	REAL300004636357	0	47	0.0	-83.75	374.36	10.87	-72.88
O=C([O-])C1=CC=C(C(=O)NC2=CC=C(CC[NH+]3CCCC3)C=C2)S1	REAL300004636358	0	44	0.0	-72.05	369.96	10.17	-61.88
O=C([O-])C1=CC=CC(C(=O)NC2=CC=C(CC[NH+]3CCCC3)C=C2)=N1	REAL300004636359	0	46	0.0	-73.27	372.46	9.15	-64.12
CC(SC1=CC=CC=C1C(=O)NC1=CC=C(CC[NH+]2CCCC2)C=C1)C(=O)[O-]	REAL300004636360	0	54	0.0	-81.06	426.69	12.61	-68.45
O=C([O-])C1=CC=C(CCC(=O)NC2=CC=C(CC[NH+]3CCCC3)C=C2)C=C1	REAL300004636361	0	53	0.0	-81.48	420.42	12.36	-69.12
O=C([O-])C1=CC(C(=O)NC2=CC=C(CC[NH+]3CCCC3)C=C2)=CC=N1	REAL300004636362	0	46	0.0	-85.67	370.44	9.10	-76.57
O=C([O-])C1=CC=C(C=CC(=O)NC2=CC=C(CC[NH+]3CCCC3)C=C2)C=C1	REAL300004636363	0	51	0.0	-79.94	408.85	12.06	-67.88
O=C([O-])C1=CC(C(=O)NC2=CC=C(CC[NH+]3CCCC3)C=C2)=CC([N+](=O)[O-])=C1	REAL300004636364	0	49	0.0	-73.92	402.52	11.53	-62.39
O=C([O-])C1=CC(C(=O)NC2=CC=C(CC[NH+]3CCCC3)C=C2)=CC([N+](=O)[O-])=C1	REAL300004636365	0	49	0.0	-73.92	402.52	11.53	-62.39
O=C([O-])C1=CC=C(C(=O)NC2=CC=C(CC[NH+]3CCCC3)C=C2)O1	REAL300004636366	0	44	0.0	-70.22	360.78	9.27	-60.95
O=C([O-])C1=CC=CC=C1CCC(=O)NC1=CC=C(CC[NH+]2CCCC2)C=C1	REAL300004636367	0	53	0.0	-77.62	411.53	12.09	-65.53
CC1=CC(C(=O)NC2=CC=C(CC[NH+]3CCCC3)C=C2)=CC(C)=C1OCC(=O)[O-]	REAL300004636368	0	57	0.0	-77.67	449.45	12.69	-64.98
O=C([O-])C1=CC(CC(=O)NC2=CC=C(CC[NH+]3CCCC3)C=C2)=CC=C1	REAL300004636369	0	50	0.0	-85.37	399.02	11.54	-73.83
O=C([O-])C1(C(=O)NC2=CC=C(CC[NH+]3CCCC3)C=C2)CC1	REAL300004636370	0	44	0.0	-68.09	348.79	9.52	-58.57
O=C([O-])C1(C(=O)NC2=CC=C(CC[NH+]3CCCC3)C=C2)CC1	REAL300004636371	0	44	0.0	-68.09	348.79	9.52	-58.57
O=C([O-])C1CCCC(C(=O)NC2=CC=C(CC[NH+]3CCCC3)C=C2)C1	REAL300004636372	0	53	0.0	-84.51	393.73	10.95	-73.56
O=C([O-])C1=CC=C(C(=O)NC2=CC=C(CC[NH+]3CCCC3)C=C2)C=N1	REAL300004636373	0	46	0.0	-76.78	370.23	9.09	-67.69
O=C([O-])C1=CC=C(C(=O)NC2=CC=C(CC[NH+]3CCCC3)C=C2)N=C1	REAL300004636374	0	46	0.0	-69.54	371.75	9.14	-60.40
CC(C)(CC(=O)[O-])CC(=O)NC1=CC=C(CC[NH+]2CCCC2)C=C1	REAL300004636375	0	52	0.0	-75.64	383.51	10.30	-65.34
O=C([O-])C1=CC=C(C(=O)NC2=CC=C(CC[NH+]3CCCC3)C=C2)C(F)=C1	REAL300004636376	0	47	0.0	-75.51	378.88	10.93	-64.58
O=C([O-])C1=CN=C(C(=O)NC2=CC=C(CC[NH+]3CCCC3)C=C2)C=N1	REAL300004636377	0	45	0.0	-70.89	367.33	7.28	-63.61
O=C([O-])[C@H]1CC[C@H](C(=O)NC2=CC=C(CC[NH+]3CCCC3)C=C2)CC1	REAL300004636378	0	53	0.0	-76.78	401.11	11.17	-65.61
O=C([O-])C1CCC(C(=O)NC2=CC=C(CC[NH+]3CCCC3)C=C2)CC1	REAL300004636379	0	53	0.0	-76.50	401.86	11.22	-65.28
O=C([O-])C1=CC=C(CC(=O)NC2=CC=C(CC[NH+]3CCCC3)C=C2)C=C1	REAL300004636380	0	50	0.0	-85.88	399.02	11.55	-74.33
O=C([O-])C1=CN(CC(=O)NC2=CC=C(CC[NH+]3CCCC3)C=C2)N=N1	REAL300004636381	0	46	0.0	-88.26	376.17	7.54	-80.72
CC1=NC(C(=O)NC2=CC=C(CC[NH+]3CCCC3)C=C2)=CC=C1C(=O)[O-]	REAL300004636382	0	49	0.0	-69.17	388.07	9.66	-59.51
O=C([O-])C1=CC=C(C(=O)NC2=CC=C(CC[NH+]3CCCC3)C=C2)C=C1	REAL300004636383	0	47	0.0	-76.09	374.35	10.87	-65.22
O=C([O-])[C@@H]1CC[C@H](C(=O)NC2=CC=C(CC[NH+]3CCCC3)C=C2)C1	REAL300004636384	0	50	0.0	-82.48	383.66	10.59	-71.89
O=C([O-])CC1=CC=CC(C(=O)NC2=CC=C(CC[NH+]3CCCC3)C=C2)=C1	REAL300004636385	0	50	0.0	-78.44	396.54	11.63	-66.81
O=C([O-])CC1=C(C(=O)NC2=CC=C(CC[NH+]3CCCC3)C=C2)C=CO1	REAL300004636386	0	47	0.0	-81.91	378.43	9.92	-71.99
CC1=COC(CC(=O)[O-])=C1C(=O)NC1=CC=C(CC[NH+]2CCCC2)C=C1	REAL300004636387	0	50	0.0	-70.14	403.64	10.43	-59.71
O=C([O-])C1=CC=NC(C(=O)NC2=CC=C(CC[NH+]3CCCC3)C=C2)=C1	REAL300004636388	0	46	0.0	-74.82	371.94	9.16	-65.66
O=C([O-])C12CC(C(=O)NC3=CC=C(CC[NH+]4CCCC4)C=C3)(C1)C2	REAL300004636389	0	48	0.0	-75.42	378.90	10.55	-64.87
O=C([O-])C1(C(=O)NC2=CC=C(CC[NH+]3CCCC3)C=C2)CCC1	REAL300004636390	0	47	0.0	-68.45	361.39	9.84	-58.61
CC(C)(C(=O)[O-])C(=O)NC1=CC=C(CC[NH+]2CCCC2)C=C1	REAL300004636391	0	46	0.0	-80.04	354.00	9.97	-70.07
O=C([O-])C1CCC(CC(=O)NC2=CC=C(CC[NH+]3CCCC3)C=C2)CC1	REAL300004636392	0	56	0.0	-79.84	418.88	11.82	-68.02
O=C([O-])C12CCC(C(=O)NC3=CC=C(CC[NH+]4CCCC4)C=C3)(CC1)C2	REAL300004636393	0	54	0.0	-83.04	408.31	11.26	-71.78
O=C([O-])C12CCC(C(=O)NC3=CC=C(CC[NH+]4CCCC4)C=C3)(CC1)CC2	REAL300004636394	0	57	0.0	-77.82	417.95	11.76	-66.06
CC(C)(CC(=O)[O-])CC(=O)NC1=CC=C(CC[NH+]2CCCC2)C=C1	REAL300004636395	0	52	0.0	-75.64	383.51	10.30	-65.34
O=C([O-])CCCC(=O)NC1=CC=C(CC[NH+]2CCCC2)C=C1	REAL300004636396	0	46	0.0	-79.61	361.16	9.48	-70.13
CC(CC(=O)[O-])CC(=O)NC1=CC=C(CC[NH+]2CCCC2)C=C1	REAL300004636397	0	49	0.0	-78.13	373.76	9.92	-68.21
O=C([O-])C1=C2N=CC=C(C(=O)NC3=CC=C(CC[NH+]4CCCC4)C=C3)N2N=C1	REAL300004636398	0	49	0.0	-83.44	396.22	10.19	-73.25
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COC(C(=O)[O-])C(=O)NC1=CC=C(CC[NH+]2CCCC2)C=C1	REAL300004636461	0	44	0.0	-71.22	350.14	8.47	-62.75
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CC1CC1(C(=O)[O-])C(=O)NC1=CC=C(CC[NH+]2CCCC2)C=C1	REAL300004636469	0	47	0.0	-67.18	360.46	10.13	-57.05
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CC(C)[C@]1(C(=O)NC2=CC=C(CC[NH+]3CCCC3)C=C2)C[C@H]1C(=O)[O-]	REAL300004636481	0	53	0.0	-81.43	405.72	11.06	-70.37
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CC[N@H+](C)CC1=CC=CC(CNC(=O)CN2C=CC(C(=O)[O-])=N2)=C1	REAL300004637043	0	46	0.0	-97.35	377.13	7.91	-89.44
CC[N@@H+](C)CC1=CC=CC(CNC(=O)CN2C=CC(C(=O)[O-])=N2)=C1	REAL300004637043	1	46	0.0	-97.17	377.13	7.93	-89.24
CC[N@H+](C)CC1=CC=CC(CNC(=O)CCCN2C=CC(C(=O)[O-])=N2)=C1	REAL300004637044	0	52	0.0	-96.51	420.74	9.28	-87.23
CC[N@@H+](C)CC1=CC=CC(CNC(=O)CCCN2C=CC(C(=O)[O-])=N2)=C1	REAL300004637044	1	52	0.0	-98.49	420.73	9.28	-89.21
CC[N@H+](C)CC1=CC=CC(CNC(=O)[C@H]2CC[C@H]2C(=O)[O-])=C1	REAL300004637045	0	46	0.0	-61.03	359.26	8.60	-52.43
CC[N@@H+](C)CC1=CC=CC(CNC(=O)[C@H]2CC[C@H]2C(=O)[O-])=C1	REAL300004637045	1	46	0.0	-60.63	359.20	8.61	-52.02
CC[N@H+](C)CC1=CC=CC(CNC(=O)[C@H]2CC[C@@H](CCC(=O)[O-])O2)=C1	REAL300004637046	0	53	0.0	-83.89	414.79	9.66	-74.23
CC[N@@H+](C)CC1=CC=CC(CNC(=O)[C@H]2CC[C@@H](CCC(=O)[O-])O2)=C1	REAL300004637046	1	53	0.0	-83.51	414.89	9.71	-73.80
CC[N@H+](C)CC1=CC=CC(CNC(=O)CC[C@@H]2C[C@H](C(=O)[O-])CO2)=C1	REAL300004637047	0	53	0.0	-76.16	413.86	8.56	-67.60
CC[N@@H+](C)CC1=CC=CC(CNC(=O)CC[C@@H]2C[C@H](C(=O)[O-])CO2)=C1	REAL300004637047	1	53	0.0	-76.02	413.85	8.57	-67.45
CC[N@H+](C)CC1=CC=CC(CNC(=O)[C@H]2CC[C@H]2C(=O)[O-])=C1	REAL300004637048	0	46	0.0	-61.03	359.26	8.60	-52.43
CC[N@@H+](C)CC1=CC=CC(CNC(=O)[C@H]2CC[C@H]2C(=O)[O-])=C1	REAL300004637048	1	46	0.0	-60.63	359.20	8.61	-52.02
CC[N@H+](C)CC1=CC=CC(CNC(=O)C2=C(C)C=C(C(=O)[O-])O2)=C1	REAL300004637049	0	46	0.0	-64.94	375.33	8.82	-56.12
CC[N@@H+](C)CC1=CC=CC(CNC(=O)C2=C(C)C=C(C(=O)[O-])O2)=C1	REAL300004637049	1	46	0.0	-62.12	375.29	8.82	-53.30
CC[N@H+](C)CC1=CC=CC(CNC(=O)[C@@H]2C3C=CC(CC3)[C@@H]2C(=O)[O-])=C1	REAL300004637050	0	54	0.0	-78.24	402.61	10.82	-67.42
CC[N@@H+](C)CC1=CC=CC(CNC(=O)[C@@H]2C3C=CC(CC3)[C@@H]2C(=O)[O-])=C1	REAL300004637050	1	54	0.0	-78.11	402.61	10.83	-67.28
CC[N@H+](C)CC1=CC=CC(CNC(=O)C(C(=O)[O-])C(C)C)=C1	REAL300004637051	0	48	0.0	-53.85	366.50	8.85	-45.00
CC[N@@H+](C)CC1=CC=CC(CNC(=O)C(C(=O)[O-])C(C)C)=C1	REAL300004637051	1	48	0.0	-57.70	371.92	8.75	-48.95
CC[N@H+](C)CC1=CC=CC(CNC(=O)[C@H]2CCCC[C@H]2C(=O)[O-])=C1	REAL300004637052	0	52	0.0	-83.12	384.38	10.51	-72.61
CC[N@@H+](C)CC1=CC=CC(CNC(=O)[C@H]2CCCC[C@H]2C(=O)[O-])=C1	REAL300004637052	1	52	0.0	-76.34	384.43	10.51	-65.83
CC[N@H+](C)CC1=CC=CC(CNC(=O)CN2CCCC(C(=O)[O-])C2)=C1	REAL300004637053	1	54	0.0	-81.87	405.21	7.43	-74.44
CC[N@@H+](C)CC1=CC=CC(CNC(=O)CN2CCCC(C(=O)[O-])C2)=C1	REAL300004637053	1	54	0.0	-72.89	410.23	7.80	-65.09
CC[N@H+](C)CC1=CC=CC(CNC(=O)C2(C(=O)[O-])CC2C2=CC=CC=C2)=C1	REAL300004637054	0	53	0.0	-56.73	410.98	11.58	-45.15
CC[N@@H+](C)CC1=CC=CC(CNC(=O)C2(C(=O)[O-])CC2C2=CC=CC=C2)=C1	REAL300004637054	1	53	0.0	-53.20	410.98	11.57	-41.63
CC[N@H+](C)CC1=CC=CC(CNC(=O)C2=C(CC(=O)[O-])C3=CC=CC=C3N2)=C1	REAL300004637055	0	53	0.0	-86.88	423.20	10.45	-76.43
CC[N@@H+](C)CC1=CC=CC(CNC(=O)C2=C(CC(=O)[O-])C3=CC=CC=C3N2)=C1	REAL300004637055	1	53	0.0	-86.69	423.19	10.46	-76.23
CC[N@H+](C)CC1=CC=CC(CNC(=O)CN2C=C(C(=O)[O-])C3=CC=CC=C32)=C1	REAL300004637056	0	53	0.0	-96.45	429.08	11.88	-84.57
CC[N@@H+](C)CC1=CC=CC(CNC(=O)CN2C=C(C(=O)[O-])C3=CC=CC=C32)=C1	REAL300004637056	1	53	0.0	-98.31	429.06	11.87	-86.44
CC[N@H+](C)CC1=CC=CC(CNC(=O)C2CC3(CC3C(=O)[O-])C2)=C1	REAL300004637057	0	50	0.0	-84.40	389.00	10.90	-73.50
CC[N@@H+](C)CC1=CC=CC(CNC(=O)C2CC3(CC3C(=O)[O-])C2)=C1	REAL300004637057	1	50	0.0	-78.57	392.13	10.06	-68.51
CC[N@H+](C)CC1=CC=CC(CNC(=O)[C@H]2C[C@@H](C(=O)[O-])C2)=C1	REAL300004637058	0	46	0.0	-76.08	362.91	8.75	-67.33
CC[N@@H+](C)CC1=CC=CC(CNC(=O)[C@H]2C[C@@H](C(=O)[O-])C2)=C1	REAL300004637058	1	46	0.0	-76.47	363.14	8.75	-67.72
CC[N@H+](C)CC1=CC=CC(CNC(=O)[C@H]2C[C@]2(C(=O)[O-])C(C)C)=C1	REAL300004637059	0	52	0.0	-86.98	402.77	10.52	-76.46
CC[N@@H+](C)CC1=CC=CC(CNC(=O)[C@H]2C[C@]2(C(=O)[O-])C(C)C)=C1	REAL300004637059	1	52	0.0	-81.85	402.79	10.51	-71.34
CC[N@H+](C)CC1=CC=CC(CNC(=O)C2=CC(C(=O)[O-])=CC=C2C)=C1	REAL300004637060	0	49	0.0	-65.78	387.11	10.43	-55.35
CC[N@@H+](C)CC1=CC=CC(CNC(=O)C2=CC(C(=O)[O-])=CC=C2C)=C1	REAL300004637060	1	49	0.0	-65.83	387.08	10.42	-55.41
CC[N@H+](C)CC1=CC=CC(CNC(=O)C2CC(C)(C(=O)[O-])C2)=C1	REAL300004637061	0	49	0.0	-69.68	380.22	9.16	-60.52
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CC[N@@H+](C)CC1=CC=CC(CNC(=O)C2=C(C(=O)[O-])SC=C2)=C1	REAL300004637062	1	43	0.0	-85.52	358.83	9.69	-75.83
CC[N@H+](C)CC1=CC=CC(CNC(=O)C2=CC(C(=O)[O-])=NN2)=C1	REAL300004637063	0	43	0.0	-78.72	354.96	6.17	-72.55
CC[N@@H+](C)CC1=CC=CC(CNC(=O)C2=CC(C(=O)[O-])=NN2)=C1	REAL300004637063	1	43	0.0	-78.82	354.92	6.16	-72.66
CC[N@H+](C)CC1=CC=CC(CNC(=O)C2=CN=CC(C(=O)[O-])=C2C)=C1	REAL300004637064	0	48	0.0	-73.94	376.76	8.52	-65.42
CC[N@@H+](C)CC1=CC=CC(CNC(=O)C2=CN=CC(C(=O)[O-])=C2C)=C1	REAL300004637064	1	48	0.0	-75.46	376.72	8.51	-66.95
CCCC(C(=O)[O-])C(=O)NCC1=CC=CC(C[N@H+](C)CC)=C1	REAL300004637065	0	48	0.0	-66.21	377.34	8.97	-57.24
CCCC(C(=O)[O-])C(=O)NCC1=CC=CC(C[N@@H+](C)CC)=C1	REAL300004637065	1	48	0.0	-66.23	377.34	8.98	-57.25
CC[N@H+](C)CC1=CC=CC(CNC(=O)C2=CC=C(C(=O)[O-])C=C2C)=C1	REAL300004637066	0	49	0.0	-74.63	387.07	10.43	-64.20
CC[N@@H+](C)CC1=CC=CC(CNC(=O)C2=CC=C(C(=O)[O-])C=C2C)=C1	REAL300004637066	1	49	0.0	-74.54	387.06	10.44	-64.10
CC[N@H+](C)CC1=CC=CC(CNC(=O)C2=CC=C(C(=O)[O-])C=C2Cl)=C1	REAL300004637067	0	46	0.0	-73.23	383.57	10.25	-62.98
CC[N@@H+](C)CC1=CC=CC(CNC(=O)C2=CC=C(C(=O)[O-])C=C2Cl)=C1	REAL300004637067	1	46	0.0	-73.41	383.53	10.24	-63.17
CC[N@H+](C)CC1=CC=CC(CNC(=O)C2CC3(CC(C(=O)[O-])C3)C2)=C1	REAL300004637068	0	53	0.0	-77.74	412.06	10.62	-67.12
CC[N@@H+](C)CC1=CC=CC(CNC(=O)C2CC3(CC(C(=O)[O-])C3)C2)=C1	REAL300004637068	1	53	0.0	-77.75	412.01	10.60	-67.15
CC[N@H+](C)CC1=CC=CC(CNC(=O)C2=CC(OC)=CC(C(=O)[O-])=N2)=C1	REAL300004637069	0	49	0.0	-63.01	398.91	7.35	-55.66
CC[N@@H+](C)CC1=CC=CC(CNC(=O)C2=CC(OC)=CC(C(=O)[O-])=N2)=C1	REAL300004637069	1	49	0.0	-59.30	398.90	7.34	-51.96
CC[N@H+](C)CC1=CC=CC(CNC(=O)C2=CC=C(C(=O)[O-])N2C)=C1	REAL300004637070	0	47	0.0	-75.27	373.70	8.97	-66.30
CC[N@@H+](C)CC1=CC=CC(CNC(=O)C2=CC=C(C(=O)[O-])N2C)=C1	REAL300004637070	1	47	0.0	-75.17	373.67	8.95	-66.22
CC[N@H+](C)CC1=CC=CC(CNC(=O)C2(C(=O)[O-])CC=CC2)=C1	REAL300004637071	0	47	0.0	-67.44	367.51	9.28	-58.16
CC[N@@H+](C)CC1=CC=CC(CNC(=O)C2(C(=O)[O-])CC=CC2)=C1	REAL300004637071	1	47	0.0	-56.68	367.52	9.29	-47.39
CC[N@H+](C)CC1=CC=CC(CNC(=O)C2=CC=C(CCC(=O)[O-])C=C2)=C1	REAL300004637072	0	52	0.0	-74.12	414.64	11.33	-62.79
CC[N@@H+](C)CC1=CC=CC(CNC(=O)C2=CC=C(CCC(=O)[O-])C=C2)=C1	REAL300004637072	1	52	0.0	-74.15	414.63	11.32	-62.83
CC[N@H+](C)CC1=CC=CC(CNC(=O)C2=C(C(=O)[O-])C(C)=NN2)=C1	REAL300004637073	0	46	0.0	-79.73	366.59	7.56	-72.17
CC[N@@H+](C)CC1=CC=CC(CNC(=O)C2=C(C(=O)[O-])C(C)=NN2)=C1	REAL300004637073	1	46	0.0	-79.71	366.58	7.56	-72.15
CC[N@H+](C)CC1=CC=CC(CNC(=O)CC2(CC(=O)[O-])CC2)=C1	REAL300004637074	0	49	0.0	-66.80	382.64	9.50	-57.30
CC[N@@H+](C)CC1=CC=CC(CNC(=O)CC2(CC(=O)[O-])CC2)=C1	REAL300004637074	1	49	0.0	-67.12	382.60	9.49	-57.63
CC[N@H+](C)CC1=CC=CC(CNC(=O)C2CC3(C2)C(C(=O)[O-])C3(F)F)=C1	REAL300004637075	0	50	0.0	-75.67	405.13	10.24	-65.43
CC[N@@H+](C)CC1=CC=CC(CNC(=O)C2CC3(C2)C(C(=O)[O-])C3(F)F)=C1	REAL300004637075	1	50	0.0	-76.41	405.13	10.25	-66.16
CC[N@H+](C)CC1=CC=CC(CNC(=O)C2=CSC(C(=O)[O-])=N2)=C1	REAL300004637076	0	42	0.0	-62.53	360.73	6.88	-55.65
CC[N@@H+](C)CC1=CC=CC(CNC(=O)C2=CSC(C(=O)[O-])=N2)=C1	REAL300004637076	1	42	0.0	-62.49	360.72	6.90	-55.59
CC[N@H+](C)CC1=CC=CC(CNC(=O)[C@@]2(C)C[C@H]2C(=O)[O-])=C1	REAL300004637077	0	46	0.0	-86.70	366.57	8.69	-78.01
CC[N@@H+](C)CC1=CC=CC(CNC(=O)[C@@]2(C)C[C@H]2C(=O)[O-])=C1	REAL300004637077	1	46	0.0	-77.12	366.57	8.69	-68.43
CC[N@H+](C)CC1=CC=CC(CNC(=O)C2=C(C)SC(C(=O)[O-])=C2)=C1	REAL300004637078	0	46	0.0	-65.97	380.35	9.59	-56.38
CC[N@@H+](C)CC1=CC=CC(CNC(=O)C2=C(C)SC(C(=O)[O-])=C2)=C1	REAL300004637078	1	46	0.0	-66.06	380.31	9.58	-56.48
CC[N@H+](C)CC1=CC=CC(CNC(=O)C2=CC3=C(SC(C(=O)[O-])=C3)S2)=C1	REAL300004637079	0	46	0.0	-75.68	400.86	10.32	-65.36
CC[N@@H+](C)CC1=CC=CC(CNC(=O)C2=CC3=C(SC(C(=O)[O-])=C3)S2)=C1	REAL300004637079	1	46	0.0	-76.25	400.86	10.32	-65.93
CC[N@H+](C)CC1=CC=CC(CNC(=O)C2=CC(OC)=CC(C(=O)[O-])=C2Cl)=C1	REAL300004637080	0	50	0.0	-77.95	408.80	9.43	-68.52
CC[N@@H+](C)CC1=CC=CC(CNC(=O)C2=CC(OC)=CC(C(=O)[O-])=C2Cl)=C1	REAL300004637080	1	50	0.0	-78.13	408.76	9.43	-68.70
CC[N@H+](C)CC1=CC=CC(CNC(=O)C2=C(F)C=CC(C(=O)[O-])=C2C)=C1	REAL300004637081	0	49	0.0	-69.45	394.98	10.04	-59.41
CC[N@@H+](C)CC1=CC=CC(CNC(=O)C2=C(F)C=CC(C(=O)[O-])=C2C)=C1	REAL300004637081	1	49	0.0	-65.77	394.98	10.03	-55.74
CC[N@H+](C)CC1=CC=CC(CNC(=O)C2=CC3=C(C(=O)[O-])C=CC=C3S2)=C1	REAL300004637082	0	49	0.0	-85.17	406.23	11.01	-74.16
CC[N@@H+](C)CC1=CC=CC(CNC(=O)C2=CC3=C(C(=O)[O-])C=CC=C3S2)=C1	REAL300004637082	1	49	0.0	-86.78	406.22	11.02	-75.76
CC[N@H+](C)CC1=CC=CC(CNC(=O)CCC2=CC=CN=C2C(=O)[O-])=C1	REAL300004637083	0	51	0.0	-83.20	404.62	9.21	-73.99
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CC[N@@H+](C)CC1=CC=CC(CNC(=O)C2=CC3=C(N2)C(C(=O)[O-])=CO3)=C1	REAL300004637091	1	47	0.0	-67.88	387.58	7.90	-59.98
CC[N@H+](C)CC1=CC=CC(CNC(=O)C2=CC=CC(C(=O)[O-])=C2C)=C1	REAL300004637092	0	49	0.0	-82.02	381.21	10.31	-71.71
CC[N@@H+](C)CC1=CC=CC(CNC(=O)C2=CC=CC(C(=O)[O-])=C2C)=C1	REAL300004637092	1	49	0.0	-81.34	381.21	10.30	-71.04
CC[N@H+](C)CC1=CC=CC(CNC(=O)C=CC2=CC=C(C(=O)[O-])N=C2)=C1	REAL300004637093	0	49	0.0	-80.18	401.35	9.15	-71.03
CC[N@@H+](C)CC1=CC=CC(CNC(=O)C=CC2=CC=C(C(=O)[O-])N=C2)=C1	REAL300004637093	1	49	0.0	-80.20	401.35	9.15	-71.05
C=C1CCC1(C(=O)[O-])C(=O)NCC1=CC=CC(C[N@@H+](C)CC)=C1	REAL300004637094	0	47	0.0	-58.74	370.05	9.28	-49.46
C=C1CCC1(C(=O)[O-])C(=O)NCC1=CC=CC(C[N@H+](C)CC)=C1	REAL300004637094	1	47	0.0	-56.57	371.24	9.22	-47.35
CC[N@H+](C)CC1=CC=CC(CNC(=O)C2=CC(C(=O)[O-])=CS2)=C1	REAL300004637095	0	43	0.0	-80.02	364.27	8.76	-71.26
CC[N@@H+](C)CC1=CC=CC(CNC(=O)C2=CC(C(=O)[O-])=CS2)=C1	REAL300004637095	1	43	0.0	-79.85	364.27	8.76	-71.09
CC[N@H+](C)CC1=CC=CC(CNC(=O)[C@@H]2[C@H]3CC[C@H](O3)[C@@H]2C(=O)[O-])=C1	REAL300004637096	0	51	0.0	-70.26	391.34	8.13	-62.13
CC[N@@H+](C)CC1=CC=CC(CNC(=O)[C@@H]2[C@H]3CC[C@H](O3)[C@@H]2C(=O)[O-])=C1	REAL300004637096	1	51	0.0	-83.86	391.28	8.14	-75.72
CC[N@H+](C)CC1=CC=CC(CNC(=O)C2=CC=CC3=C(C(=O)[O-])C=CC=C23)=C1	REAL300004637097	0	52	0.0	-80.78	407.06	11.83	-68.95
CC[N@@H+](C)CC1=CC=CC(CNC(=O)C2=CC=CC3=C(C(=O)[O-])C=CC=C23)=C1	REAL300004637097	1	52	0.0	-80.26	407.05	11.82	-68.44
CC[N@H+](C)CC1=CC=CC(CNC(=O)[C@@]2(C(C)C)C[C@H]2C(=O)[O-])=C1	REAL300004637098	0	52	0.0	-76.49	399.34	10.70	-65.79
CC[N@@H+](C)CC1=CC=CC(CNC(=O)[C@@]2(C(C)C)C[C@H]2C(=O)[O-])=C1	REAL300004637098	1	52	0.0	-84.08	399.37	10.69	-73.39
CC[N@H+](C)CC1=CC=CC(CNC(=O)CC2=CC=C(C(=O)[O-])C=C2C)=C1	REAL300004637099	0	52	0.0	-87.78	412.44	10.89	-76.89
CC[N@@H+](C)CC1=CC=CC(CNC(=O)CC2=CC=C(C(=O)[O-])C=C2C)=C1	REAL300004637099	1	52	0.0	-89.54	412.43	10.89	-78.65
CC[N@H+](C)CC1=CC=CC(CNC(=O)CC2=CC(C(=O)[O-])=CS2)=C1	REAL300004637100	0	46	0.0	-82.12	387.27	9.57	-72.55
CC[N@@H+](C)CC1=CC=CC(CNC(=O)CC2=CC(C(=O)[O-])=CS2)=C1	REAL300004637100	1	46	0.0	-85.49	387.27	9.57	-75.92
CC[N@H+](C)CC1=CC=CC(CNC(=O)CC2=CC=C(C(=O)[O-])C(F)=C2)=C1	REAL300004637101	0	49	0.0	-88.65	400.27	10.47	-78.18
CC[N@@H+](C)CC1=CC=CC(CNC(=O)CC2=CC=C(C(=O)[O-])C(F)=C2)=C1	REAL300004637101	1	49	0.0	-89.36	400.26	10.46	-78.90
CC[N@H+](C)CC1=CC=CC(CNC(=O)[C@H]2[C@@H](C(=O)[O-])C2(C)C)=C1	REAL300004637102	0	49	0.0	-79.81	377.72	9.28	-70.53
CC[N@@H+](C)CC1=CC=CC(CNC(=O)[C@H]2[C@@H](C(=O)[O-])C2(C)C)=C1	REAL300004637102	1	49	0.0	-79.65	377.73	9.30	-70.35
CC[N@H+](C)CC1=CC=CC(CNC(=O)C2=C3CCCCC3=C(C(=O)[O-])S2)=C1	REAL300004637103	0	53	0.0	-69.46	420.09	11.28	-58.18
CC[N@@H+](C)CC1=CC=CC(CNC(=O)C2=C3CCCCC3=C(C(=O)[O-])S2)=C1	REAL300004637103	1	53	0.0	-69.39	420.05	11.29	-58.10
CC[N@H+](C)CC1=CC=CC(CNC(=O)C23CCC(C(=O)[O-])(CC2)CC3)=C1	REAL300004637104	0	56	0.0	-76.14	414.55	10.65	-65.49
CC[N@@H+](C)CC1=CC=CC(CNC(=O)C23CCC(C(=O)[O-])(CC2)CC3)=C1	REAL300004637104	1	56	0.0	-76.20	414.61	10.65	-65.55
C#CCC[NH+]1CCN(C(=O)C2=CC=CC(OCC(=O)[O-])=C2)CC1	REAL300004637105	1	43	0.0	-86.20	346.51	8.98	-77.22
C#CCC[NH+]1CCN(C(=O)C2=CC=CC=C2SCC2=C(C(=O)[O-])C=CO2)CC1	REAL300004637106	1	50	0.0	-78.78	416.62	11.78	-67.00
C#CCC[NH+]1CCN(C(=O)C2=CC=CC=C2SC(C)C(=O)[O-])CC1	REAL300004637107	1	46	0.0	-75.86	374.70	10.61	-65.25
C#CCC[NH+]1CCN(C(=O)C2=CC=C(OCC(=O)[O-])C(OCC)=C2)CC1	REAL300004637108	1	50	0.0	-85.97	396.78	9.65	-76.32
C#CCC[NH+]1CCN(C(=O)CCC2=CC=C(C(=O)[O-])C=C2)CC1	REAL300004637109	1	45	0.0	-84.50	362.16	10.57	-73.93
C#CCC[NH+]1CCN(C(=O)C=CC2=CC=C(C(=O)[O-])C=C2)CC1	REAL300004637110	1	43	0.0	-85.38	349.93	10.27	-75.11
C#CCC[NH+]1CCN(C(=O)CNS(=O)(=O)C2=CC=C(C(=O)[O-])C=C2)CC1	REAL300004637111	1	47	0.0	-82.13	394.78	5.38	-76.75
C#CCC[NH+]1CCN(C(=O)C2=CC=C(N3N=CC(C(=O)[O-])=C3C)C=C2)CC1	REAL300004637114	1	49	0.0	-87.23	391.07	10.30	-76.93
C#CCC[NH+]1CCN(C(=O)C2=CC(C(=O)[O-])=NN2C2=CC=CC=C2)CC1	REAL300004637115	1	46	0.0	-77.80	371.80	9.86	-67.94
C#CCC[NH+]1CCN(C(=O)CCC2=CC=CC=C2C(=O)[O-])CC1	REAL300004637116	1	45	0.0	-71.44	354.01	10.35	-61.09
C#CCC[NH+]1CCN(C(=O)C2=CC(C)=C(OCC(=O)[O-])C(C)=C2)CC1	REAL300004637117	1	49	0.0	-83.22	389.55	10.51	-72.71
C#CCC[NH+]1CCN(C(=O)CC2=CC=CC(C(=O)[O-])=C2)CC1	REAL300004637118	1	42	0.0	-91.48	341.20	9.79	-81.69
C#CCC[NH+]1CCN(C(=O)C2=CC=C(C(=O)[O-])C=C2F)CC1	REAL300004637119	1	39	0.0	-78.89	322.65	8.82	-70.07
C#CCC[NH+]1CCN(C(=O)CC2=CC=C(C(=O)[O-])C=C2)CC1	REAL300004637120	1	42	0.0	-93.91	340.77	9.76	-84.15
C#CCC[NH+]1CCN(C(=O)C2=CC=C(C(=O)[O-])C(C)=N2)CC1	REAL300004637121	1	41	0.0	-68.51	327.03	8.26	-60.25
C#CCC[NH+]1CCN(C(=O)C2=CC(Br)=CC(C(=O)[O-])=C2)CC1	REAL300004637122	1	39	0.0	-82.60	335.88	9.28	-73.32
C#CCC[NH+]1CCN(C(=O)C2=CC=CC(CC(=O)[O-])=C2)CC1	REAL300004637123	1	42	0.0	-85.74	336.82	9.45	-76.29
C#CCC[NH+]1CCN(C(=O)C2=CC=CC=C2C2=CC=CC=C2C(=O)[O-])CC1	REAL300004637124	1	49	0.0	-84.63	384.86	12.66	-71.97
C#CCC[NH+]1CCN(C(=O)CC2CCC(C(=O)[O-])CC2)CC1	REAL300004637126	1	48	0.0	-74.58	352.98	9.77	-64.81
C#CCC[NH+]1CCN(C(=O)C23CCC(C(=O)[O-])(CC2)C3)CC1	REAL300004637127	1	46	0.0	-91.65	342.29	9.13	-82.52
C#CCC[NH+]1CCN(C(=O)C23CCC(C(=O)[O-])(CC2)CC3)CC1	REAL300004637128	1	49	0.0	-83.87	350.63	9.35	-74.52
C#CCC[NH+]1CCN(C(=O)C2=CC=NC3=C(C(=O)[O-])C=NN32)CC1	REAL300004637129	1	41	0.0	-92.89	344.60	7.76	-85.13
C#CCC[NH+]1CCN(C(=O)C2=C(CC(=O)[O-])C3=CC=CC=C3N2)CC1	REAL300004637130	1	46	0.0	-77.88	370.53	9.33	-68.55
C#CCC[NH+]1CCN(C(=O)CC2CCCC3=CC=C(C(=O)[O-])C=C32)CC1	REAL300004637131	1	52	0.0	-74.51	395.46	12.01	-62.50
C#CCC[NH+]1CCN(C(=O)C2(C(=O)[O-])CC3(CCC3)C2)CC1	REAL300004637133	1	46	0.0	-59.35	342.64	9.27	-50.08
C#CCC[NH+]1CCN(C(=O)C2=CC=C(OCC(=O)[O-])C=C2)CC1	REAL300004637134	1	43	0.0	-79.22	347.32	9.01	-70.21
C#CCC[NH+]1CCN(C(=O)C2CC(C(=O)[O-])=NN2C2=CC=CC=C2)CC1	REAL300004637135	1	48	0.0	-91.67	383.97	9.62	-82.05
C#CCC[NH+]1CCN(C(=O)C2=CC=C(CC(=O)[O-])C=C2)CC1	REAL300004637136	1	42	0.0	-79.20	336.14	9.44	-69.76
C#CCC[NH+]1CCN(C(=O)C2=CC=C(C=CC(=O)[O-])C=C2)CC1	REAL300004637137	1	43	0.0	-81.52	348.41	10.03	-71.49
C#CCC[NH+]1CCN(C(=O)C=CC2=CC(C(=O)[O-])=CO2)CC1	REAL300004637138	1	40	0.0	-81.55	334.05	8.48	-73.07
C#CCC[NH+]1CCN(C(=O)C2=CC=CC=C2CCC(=O)[O-])CC1	REAL300004637139	1	45	0.0	-77.98	355.40	10.22	-67.76
C#CCC[NH+]1CCN(C(=O)COCC2=C(C(=O)[O-])N=CO2)CC1	REAL300004637140	1	42	0.0	-88.52	348.87	4.84	-83.68
C#CCC[NH+]1CCN(C(=O)C=CC2=CC=C(C(=O)[O-])O2)CC1	REAL300004637141	1	40	0.0	-73.98	335.62	8.83	-65.15
C#CCC[NH+]1CCN(C(=O)C2=CC=C(C)C(C(=O)[O-])=C2)CC1	REAL300004637142	1	42	0.0	-86.57	332.67	9.29	-77.28
C#CCC[NH+]1CCN(C(=O)C2=CC(C(=O)[O-])=CN=C2C)CC1	REAL300004637143	1	41	0.0	-68.12	329.54	7.55	-60.57
C#CCC[NH+]1CCN(C(=O)CCCN2C=CC(C(=O)[O-])=N2)CC1	REAL300004637144	1	45	0.0	-100.94	365.75	8.59	-92.35
C#CCC[NH+]1CCN(C(=O)[C@H]2CC[C@@H](CCC(=O)[O-])O2)CC1	REAL300004637145	1	46	0.0	-90.83	356.70	8.85	-81.98
C#CCC[NH+]1CCN(C(=O)CC[C@@H]2C[C@H](C(=O)[O-])CO2)CC1	REAL300004637146	1	46	0.0	-80.31	358.27	7.90	-72.41
C#CCC[NH+]1CCN(C(=O)[C@@H]2C3C=CC(CC3)[C@@H]2C(=O)[O-])CC1	REAL300004637147	1	47	0.0	-67.29	339.47	10.20	-57.09
C#CCCN1CCN(C(=O)C[N@H+]2CCCC(C(=O)[O-])C2)CC1	REAL300004637148	0	47	0.0	-45.00	348.57	6.62	-38.38
C#CCCN1CCN(C(=O)C[N@@H+]2CCCC(C(=O)[O-])C2)CC1	REAL300004637148	1	47	0.0	-48.34	356.04	7.06	-41.28
C#CCC[NH+]1CCN(C(=O)C2(C(=O)[O-])CC2C2=CC=CC=C2)CC1	REAL300004637149	1	46	0.0	-65.69	357.77	10.49	-55.20
C#CCC[NH+]1CCN(C(=O)C2=C(CC(=O)[O-])C3=CC=CC=C3N2)CC1	REAL300004637150	1	46	0.0	-77.88	370.53	9.33	-68.55
C#CCC[NH+]1CCN(C(=O)CN2C=C(C(=O)[O-])C3=CC=CC=C32)CC1	REAL300004637151	1	46	0.0	-103.47	374.10	11.14	-92.33
C#CCC[NH+]1CCN(C(=O)C2=CC(C(=O)[O-])=CC=C2C)CC1	REAL300004637152	1	42	0.0	-70.36	335.41	9.42	-60.94
C#CCC[NH+]1CCN(C(=O)C2=CN=CC(C(=O)[O-])=C2C)CC1	REAL300004637153	1	41	0.0	-76.79	325.47	7.39	-69.40
C#CCC[NH+]1CCN(C(=O)C2=CC=C(C(=O)[O-])C=C2C)CC1	REAL300004637154	1	42	0.0	-79.08	336.74	9.40	-69.68
C#CCC[NH+]1CCN(C(=O)C2=CC=C(C(=O)[O-])C=C2Cl)CC1	REAL300004637155	1	39	0.0	-76.99	332.80	9.27	-67.72
C#CCC[NH+]1CCN(C(=O)C2CC3(CC(C(=O)[O-])C3)C2)CC1	REAL300004637156	1	46	0.0	-83.84	356.55	9.86	-73.98
C#CCC[NH+]1CCN(C(=O)C2=CC=C(CCC(=O)[O-])C=C2)CC1	REAL300004637158	1	45	0.0	-80.37	357.54	10.24	-70.13
C#CCC[NH+]1CCN(C(=O)C2CC3(C2)C(C(=O)[O-])C3(F)F)CC1	REAL300004637159	1	43	0.0	-70.69	348.35	9.47	-61.22
C#CCC[NH+]1CCN(C(=O)C2=C(C)SC(C(=O)[O-])=C2)CC1	REAL300004637160	1	39	0.0	-68.58	327.05	8.54	-60.04
C#CCC[NH+]1CCN(C(=O)C2=CC(OC)=CC(C(=O)[O-])=C2Cl)CC1	REAL300004637162	1	43	0.0	-78.94	358.00	8.45	-70.49
C#CCC[NH+]1CCN(C(=O)C2=C(F)C=CC(C(=O)[O-])=C2C)CC1	REAL300004637163	1	42	0.0	-70.01	344.26	9.43	-60.58
C#CCC[NH+]1CCN(C(=O)CCC2=CC=CN=C2C(=O)[O-])CC1	REAL300004637165	1	44	0.0	-76.67	350.16	8.59	-68.08
C#CCC[NH+]1CCN(C(=O)/C=C/C2=CC=C(C(=O)[O-])C=C2)CC1	REAL300004637166	1	43	0.0	-85.36	349.93	10.26	-75.10
C#CCC[NH+]1CCN(C(=O)C2(C(=O)[O-])CC3(CCC3)C2)CC1	REAL300004637167	1	46	0.0	-59.35	342.64	9.27	-50.08
C#CCC[NH+]1CCN(C(=O)C2=CC3=C(N2)C(C(=O)[O-])=CS3)CC1	REAL300004637168	1	40	0.0	-67.97	338.42	8.30	-59.67
C#CCC[NH+]1CCN(C(=O)C2=CC3=C(C=C(C(=O)[O-])S3)N2)CC1	REAL300004637169	1	40	0.0	-82.88	338.64	8.42	-74.46
C#CCC[NH+]1CCN(C(=O)C2=CC3=C(N2)C(C(=O)[O-])=CO3)CC1	REAL300004637170	1	40	0.0	-70.32	329.77	7.44	-62.88
C#CCC[NH+]1CCN(C(=O)C2=CC=CC(C(=O)[O-])=C2C)CC1	REAL300004637171	1	42	0.0	-82.09	329.62	9.27	-72.82
C#CCC[NH+]1CCN(C(=O)C=CC2=CC=C(C(=O)[O-])N=C2)CC1	REAL300004637172	1	42	0.0	-85.93	345.75	8.49	-77.44
C#CCC[NH+]1CCN(C(=O)[C@@H]2[C@H]3CC[C@H](O3)[C@@H]2C(=O)[O-])CC1	REAL300004637173	1	44	0.0	-74.91	335.83	7.42	-67.49
C#CCC[NH+]1CCN(C(=O)C2=CC=CC3=C(C(=O)[O-])C=CC=C23)CC1	REAL300004637174	1	45	0.0	-84.24	356.46	10.85	-73.39
C#CCC[NH+]1CCN(C(=O)CC2=CC=C(C(=O)[O-])C=C2C)CC1	REAL300004637175	1	45	0.0	-95.90	357.91	10.26	-85.64
C#CCC[NH+]1CCN(C(=O)CC2=CC(C(=O)[O-])=CS2)CC1	REAL300004637176	1	39	0.0	-88.96	332.74	8.91	-80.05
C#CCC[NH+]1CCN(C(=O)CC2=CC=C(C(=O)[O-])C(F)=C2)CC1	REAL300004637177	1	42	0.0	-97.31	345.74	9.80	-87.51
C#CCC[NH+]1CCN(C(=O)C23CCC(C(=O)[O-])(CC2)CC3)CC1	REAL300004637179	1	49	0.0	-83.87	350.63	9.35	-74.52
O=C([O-])C1CCC[N@H+](CC(=O)NCC2CCN(C3=CC=C(F)C=C3)C2)C1	REAL300004637259	0	52	0.0	-51.35	399.45	7.92	-43.43
O=C([O-])C1CCC[N@@H+](CC(=O)NCC2CCN(C3=CC=C(F)C=C3)C2)C1	REAL300004637259	1	52	0.0	-50.72	398.78	7.91	-42.81
CN1CC[NH+](CC2CCN(C(=O)C3=CC=C(C(=O)[O-])C=C3)CC2)CC1	REAL300004637310	0	52	0.0	-76.13	386.11	8.24	-67.89
CN1CC[NH+](CC2CCN(C(=O)C3=CC=CC(OCC(=O)[O-])=C3)CC2)CC1	REAL300004637311	0	56	0.0	-69.50	417.18	8.52	-60.98
CN1CC[NH+](CC2CCN(C(=O)C3=CC=CC(C(=O)[O-])=C3)CC2)CC1	REAL300004637312	0	52	0.0	-86.45	384.90	8.19	-78.26
CN1CC[NH+](CC2CCN(C(=O)C3=CC=C(C(=O)[O-])S3)CC2)CC1	REAL300004637313	0	49	0.0	-74.55	376.32	7.30	-67.25
CN1CC[NH+](CC2CCN(C(=O)C3=CC=CC(C(=O)[O-])=N3)CC2)CC1	REAL300004637314	0	51	0.0	-65.83	381.85	7.26	-58.57
CN1CC[NH+](CC2CCN(C(=O)CCC3=CC=C(C(=O)[O-])C=C3)CC2)CC1	REAL300004637315	0	58	0.0	-81.20	432.27	10.08	-71.12
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CN(C)CC[NH+]1CCC(CNC(=O)C2=CC=CC(C(=O)[O-])=N2)CC1	REAL300004637443	0	50	0.0	-63.65	387.24	5.16	-58.49
C[NH+](C)CCN1CCC(CNC(=O)C2=CC=CC(C(=O)[O-])=N2)CC1	REAL300004637443	1	50	0.0	-65.10	386.21	5.22	-59.88
CC(SC1=CC=CC=C1C(=O)NCC1CC[NH+](CCN(C)C)CC1)C(=O)[O-]	REAL300004637444	0	58	0.0	-86.37	441.23	8.59	-77.78
CC(SC1=CC=CC=C1C(=O)NCC1CCN(CC[NH+](C)C)CC1)C(=O)[O-]	REAL300004637444	1	58	0.0	-84.42	442.96	8.78	-75.64
CN(C)CC[NH+]1CCC(CNC(=O)CCC2=CC=C(C(=O)[O-])C=C2)CC1	REAL300004637445	0	57	0.0	-80.73	434.73	8.33	-72.40
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C[NH+](C)CCN1CCC(CNC(=O)C2=CC=C(C(=O)[O-])N=C2)CC1	REAL300004637456	1	50	0.0	-74.28	383.97	5.17	-69.11
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C[NH+](C)CCN1CCC(CNC(=O)C2=CC=C(C(=O)[O-])C=N2)CC1	REAL300004637457	1	50	0.0	-66.29	385.50	5.20	-61.09
CN(C)CC[NH+]1CCC(CNC(=O)CC(C)(C)CC(=O)[O-])CC1	REAL300004637458	0	56	0.0	-76.08	397.82	6.27	-69.81
C[NH+](C)CCN1CCC(CNC(=O)CC(C)(C)CC(=O)[O-])CC1	REAL300004637458	1	56	0.0	-75.73	398.35	6.54	-69.19
CN(C)CC[NH+]1CCC(CNC(=O)C2=CC=C(C(=O)[O-])C=C2F)CC1	REAL300004637459	0	51	0.0	-77.65	393.19	6.91	-70.74
C[NH+](C)CCN1CCC(CNC(=O)C2=CC=C(C(=O)[O-])C=C2F)CC1	REAL300004637459	1	51	0.0	-75.34	392.62	7.02	-68.32
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C[NH+](C)CCN1CCC(CNC(=O)[C@H]2CC[C@H](C(=O)[O-])CC2)CC1	REAL300004637461	1	57	0.0	-75.24	415.31	7.35	-67.89
CN(C)CC[NH+]1CCC(CNC(=O)C2CCC(C(=O)[O-])CC2)CC1	REAL300004637462	0	57	0.0	-81.92	406.92	6.89	-75.03
C[NH+](C)CCN1CCC(CNC(=O)C2CCC(C(=O)[O-])CC2)CC1	REAL300004637462	1	57	0.0	-75.57	414.20	7.19	-68.38
CN(C)CC[NH+]1CCC(CNC(=O)CC2=CC=C(C(=O)[O-])C=C2)CC1	REAL300004637463	0	54	0.0	-88.18	413.33	7.52	-80.66
C[NH+](C)CCN1CCC(CNC(=O)CC2=CC=C(C(=O)[O-])C=C2)CC1	REAL300004637463	1	54	0.0	-87.90	412.74	7.64	-80.26
CN(C)CC[NH+]1CCC(CNC(=O)CN2C=C(C(=O)[O-])N=N2)CC1	REAL300004637464	0	50	0.0	-89.92	390.49	3.50	-86.42
C[NH+](C)CCN1CCC(CNC(=O)CN2C=C(C(=O)[O-])N=N2)CC1	REAL300004637464	1	50	0.0	-90.07	389.87	3.61	-86.46
CC1=NC(C(=O)NCC2CC[NH+](CCN(C)C)CC2)=CC=C1C(=O)[O-]	REAL300004637465	0	53	0.0	-68.56	406.00	5.71	-62.85
CC1=NC(C(=O)NCC2CCN(CC[NH+](C)C)CC2)=CC=C1C(=O)[O-]	REAL300004637465	1	53	0.0	-67.90	405.43	5.81	-62.09
CN(C)CC[NH+]1CCC(CNC(=O)C2=CC=C(C(=O)[O-])C=C2)CC1	REAL300004637466	0	51	0.0	-77.09	388.66	6.85	-70.24
C[NH+](C)CCN1CCC(CNC(=O)C2=CC=C(C(=O)[O-])C=C2)CC1	REAL300004637466	1	51	0.0	-74.84	388.07	6.96	-67.88
CN(C)CC[NH+]1CCC(CNC(=O)[C@H]2CC[C@@H](C(=O)[O-])C2)CC1	REAL300004637467	0	54	0.0	-82.11	396.35	6.39	-75.72
C[NH+](C)CCN1CCC(CNC(=O)[C@H]2CC[C@@H](C(=O)[O-])C2)CC1	REAL300004637467	1	54	0.0	-82.64	397.65	6.67	-75.97
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C[NH+](C)CCN1CCC(CNC(=O)C2(C(=O)[O-])CCC2)CC1	REAL300004637473	1	51	0.0	-64.69	374.88	5.93	-58.76
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C[NH+](C)CCN1CCC(CNC(=O)C23CCC(C(=O)[O-])(CC2)C3)CC1	REAL300004637475	1	58	0.0	-83.44	423.14	7.49	-75.95
CN(C)CC[NH+]1CCC(CNC(=O)C23CCC(C(=O)[O-])(CC2)CC3)CC1	REAL300004637476	0	61	0.0	-78.54	432.24	7.73	-70.81
C[NH+](C)CCN1CCC(CNC(=O)C23CCC(C(=O)[O-])(CC2)CC3)CC1	REAL300004637476	1	61	0.0	-76.24	431.65	7.84	-68.40
CN(C)CC[NH+]1CCC(CNC(=O)CC(C)(C)CC(=O)[O-])CC1	REAL300004637477	0	56	0.0	-76.08	397.82	6.27	-69.81
C[NH+](C)CCN1CCC(CNC(=O)CC(C)(C)CC(=O)[O-])CC1	REAL300004637477	1	56	0.0	-75.73	398.35	6.54	-69.19
CC(CC(=O)[O-])CC(=O)NCC1CC[NH+](CCN(C)C)CC1	REAL300004637478	0	53	0.0	-78.24	388.07	5.89	-72.35
CC(CC(=O)[O-])CC(=O)NCC1CCN(CC[NH+](C)C)CC1	REAL300004637478	1	53	0.0	-78.53	388.61	6.17	-72.36
CN(C)CC[NH+]1CCC(CNC(=O)C2=CC=NC3=C(C(=O)[O-])C=NN32)CC1	REAL300004637479	0	53	0.0	-77.44	410.53	6.14	-71.30
C[NH+](C)CCN1CCC(CNC(=O)C2=CC=NC3=C(C(=O)[O-])C=NN32)CC1	REAL300004637479	1	53	0.0	-76.28	409.96	6.26	-70.02
CN(C)CC[NH+]1CCC(CNC(=O)C2=C(CC(=O)[O-])C3=CC=CC=C3N2)CC1	REAL300004637480	0	58	0.0	-85.83	440.82	7.54	-78.29
C[NH+](C)CCN1CCC(CNC(=O)C2=C(CC(=O)[O-])C3=CC=CC=C3N2)CC1	REAL300004637480	1	58	0.0	-87.89	440.24	7.65	-80.24
CN(C)CC[NH+]1CCC(CNC(=O)C2=NOC(C(=O)[O-])=C2)CC1	REAL300004637481	0	47	0.0	-65.69	369.54	4.41	-61.28
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CC(C)[C@]1(C(=O)NCC2CC[NH+](CCN(C)C)CC2)C[C@H]1C(=O)[O-]	REAL300004637561	0	57	0.0	-62.27	415.50	7.14	-55.13
CC(C)[C@]1(C(=O)NCC2CCN(CC[NH+](C)C)CC2)C[C@H]1C(=O)[O-]	REAL300004637561	1	57	0.0	-72.47	418.60	7.24	-65.23
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CC[N@@H+](CC1=CC=C(C(=O)N[C@@H](CO)C(=O)[O-])C=C1)C(C)C	REAL300004640268	1	46	0.0	-83.54	343.83	4.60	-78.94
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CC1=CC=CC([C@@H]2C[N@@H+](CC3=CC=CC=C3)C[C@H]2C(=O)N[C@@H](CO)C(=O)[O-])=C1	REAL300004640358	1	54	0.0	-73.15	427.74	8.18	-64.97
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O=C([O-])[C@H](CO)NC(=O)CC1C[N@@H+](CC2=CC=CC=C2)CCO1	REAL300004640372	1	45	0.0	-76.48	359.88	4.26	-72.22
O=C([O-])[C@H](CO)NC(=O)C1CCCC[N@@H+]1CC1=CC=CC=C1	REAL300004640385	0	44	0.0	-62.49	335.26	4.72	-57.77
O=C([O-])[C@H](CO)NC(=O)C1CCCC[N@H+]1CC1=CC=CC=C1	REAL300004640385	1	44	0.0	-60.85	344.16	4.88	-55.97
O=C([O-])[C@H](CO)NC(=O)C1=CC=C(C[NH+]2CCCCC2)C=C1	REAL300004640388	0	44	0.0	-83.55	345.74	5.08	-78.47
C[C@]1(C2=CC=CC=C2)C[N@H+](CC2=CC=CC=C2)C[C@@H]1C(=O)N[C@@H](CO)C(=O)[O-]	REAL300004640395	0	54	0.0	-75.33	417.15	7.75	-67.58
C[C@]1(C2=CC=CC=C2)C[N@@H+](CC2=CC=CC=C2)C[C@@H]1C(=O)N[C@@H](CO)C(=O)[O-]	REAL300004640395	1	54	0.0	-72.39	417.83	7.85	-64.54
O=C([O-])[C@H](CO)NC(=O)C1C[N@H+](CC2=CC=CC=C2)CCO1	REAL300004640398	1	42	0.0	-74.04	332.51	3.60	-70.44
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CC1CCCC[N@@H+]1CCOC1=CC=CC=C1C(=O)N[C@@H](CO)C(=O)[O-]	REAL300004640399	0	51	0.0	-66.65	389.73	6.56	-60.09
CC1CCCC[N@H+]1CCOC1=CC=CC=C1C(=O)N[C@@H](CO)C(=O)[O-]	REAL300004640399	1	51	0.0	-64.97	385.96	6.59	-58.38
CC(C(=O)N[C@@H](CO)C(=O)[O-])[NH+]1CCC(CC2=CC=CC=C2)CC1	REAL300004640406	0	50	0.0	-57.15	383.74	6.20	-50.95
O=C([O-])[C@H](CO)NC(=O)CCC[NH+]1CCN(C2=CC=CC=C2)CC1	REAL300004640426	0	49	0.0	-74.37	379.84	3.87	-70.50
CC(C)[NH+]1CCN(CCCC(=O)N[C@@H](CO)C(=O)[O-])CC1	REAL300004640443	0	48	0.0	-73.25	362.88	1.70	-71.55
CC(C)N1CC[NH+](CCCC(=O)N[C@@H](CO)C(=O)[O-])CC1	REAL300004640443	1	48	0.0	-70.25	358.71	1.50	-68.75
CC1=CC=CC(N2CC[NH+](CCC(=O)N[C@@H](CO)C(=O)[O-])CC2)=C1	REAL300004640444	0	49	0.0	-71.25	380.24	3.72	-67.53
O=C([O-])[C@H](CO)NC(=O)CC[NH+]1CCN(C2=CC=CC=C2)CC1	REAL300004640445	0	46	0.0	-69.97	357.84	3.03	-66.94
O=C([O-])[C@H](CO)NC(=O)C1CCC[N@H+](CC2=CC=CN=C2)C1	REAL300004640447	0	43	0.0	-69.33	335.86	3.35	-65.98
O=C([O-])[C@H](CO)NC(=O)C1CCC[N@@H+](CC2=CC=CN=C2)C1	REAL300004640447	1	43	0.0	-69.14	342.01	3.05	-66.09
O=C([O-])[C@H](CO)NC(=O)CC1CC[N@H+](CC2=CC=CC=C2)C1	REAL300004640469	0	44	0.0	-73.41	348.62	4.87	-68.54
O=C([O-])[C@H](CO)NC(=O)CC1CC[N@@H+](CC2=CC=CC=C2)C1	REAL300004640469	1	44	0.0	-75.40	350.85	4.96	-70.44
O=C([O-])[C@H](CO)NC(=O)C1CCC[N@H+](CC2=CC=CC(F)=C2)C1	REAL300004640482	0	44	0.0	-68.86	346.83	5.20	-63.66
O=C([O-])[C@H](CO)NC(=O)C1CCC[N@@H+](CC2=CC=CC(F)=C2)C1	REAL300004640482	1	44	0.0	-64.53	347.28	5.18	-59.35
O=C([O-])[C@H](CO)NC(=O)CC[NH+]1CCN(C2=CC=CC=N2)CC1	REAL300004640484	0	45	0.0	-69.56	356.11	2.48	-67.08
CN1C=CN=C1C[NH+]1CCC(C(=O)N[C@@H](CO)C(=O)[O-])CC1	REAL300004640498	1	44	0.0	-79.35	343.11	3.17	-76.18
O=C([O-])[C@H](CO)NC(=O)C1C[N@H+](CC2=CC=CC=C2)CC12CCOC2	REAL300004640508	0	49	0.0	-73.85	379.70	3.72	-70.13
O=C([O-])[C@H](CO)NC(=O)C1C[N@@H+](CC2=CC=CC=C2)CC12CCOC2	REAL300004640508	1	49	0.0	-67.00	378.05	4.07	-62.93
CC(C)[N@@H+]1CCC(C(=O)N[C@@H](CO)C(=O)[O-])C(C2=CN(C)N=C2)C1	REAL300004640510	0	50	0.0	-72.97	384.39	3.72	-69.25
CC(C)[N@H+]1CCC(C(=O)N[C@@H](CO)C(=O)[O-])C(C2=CN(C)N=C2)C1	REAL300004640510	1	50	0.0	-79.63	383.92	3.75	-75.88
CN1C=C(C2C[N@H+](C)CCC2C(=O)N[C@@H](CO)C(=O)[O-])C=N1	REAL300004640511	0	44	0.0	-84.93	342.44	2.11	-82.82
CN1C=C(C2C[N@@H+](C)CCC2C(=O)N[C@@H](CO)C(=O)[O-])C=N1	REAL300004640511	1	44	0.0	-75.70	326.13	1.63	-74.07
C[NH+]1CCN(CC2=CC=CC(C(=O)N[C@@H](CO)C(=O)[O-])=C2)CC1	REAL300004640514	0	46	0.0	-77.83	362.38	2.66	-75.17
C[NH+]1CCN(CC2=CC=C(C(=O)N[C@@H](CO)C(=O)[O-])C=C2)CC1	REAL300004640515	0	46	0.0	-80.55	361.44	2.48	-78.07
CN1CC[NH+](CC2=CC=C(C(=O)N[C@@H](CO)C(=O)[O-])C=C2)CC1	REAL300004640515	1	46	0.0	-84.27	362.27	2.53	-81.74
CC[NH+](CC)CCOC1=CC=C(C(=O)N[C@@H](CO)C(=O)[O-])C=C1	REAL300004640516	0	47	0.0	-82.08	368.69	4.37	-77.71
O=C([O-])[C@H](CO)NC(=O)C1=CC=C(C[NH+]2CCC(CO)CC2)C=C1	REAL300004640543	0	48	0.0	-87.06	376.94	2.40	-84.66
O=C([O-])[C@H](CO)NC(=O)C1CCC[N@H+](CC2=CC=CC=C2)C1	REAL300004640545	0	44	0.0	-67.03	346.69	4.92	-62.11
O=C([O-])[C@H](CO)NC(=O)C1CCC[N@@H+](CC2=CC=CC=C2)C1	REAL300004640545	1	44	0.0	-61.54	338.88	5.08	-56.46
O=C([O-])[C@H](CO)NC(=O)C1(O)CC[N@H+](CC2=CC=CC=C2)C1	REAL300004640584	0	42	0.0	-63.33	339.69	1.24	-62.09
O=C([O-])[C@H](CO)NC(=O)C1(O)CC[N@@H+](CC2=CC=CC=C2)C1	REAL300004640584	1	42	0.0	-64.56	339.30	1.21	-63.35
C[NH+](C)CC1=C(C(=O)N[C@@H](CO)C(=O)[O-])OC2=CC=CC=C21	REAL300004640587	0	40	0.0	-58.85	330.88	3.54	-55.31
CC[NH+](CC)C(C(=O)N[C@@H](CO)C(=O)[O-])C1=CC=CC(C(F)(F)F)=C1	REAL300004640589	0	46	0.0	-63.36	366.30	5.02	-58.34
C[N@@H+]1CCC2=C(C1)C1=CC(C(=O)N[C@@H](CO)C(=O)[O-])=CC=C1N2	REAL300004640619	1	42	0.0	-84.12	338.49	3.67	-80.45
C[N@H+]1CCC2=C(C1)C1=CC(C(=O)N[C@@H](CO)C(=O)[O-])=CC=C1N2	REAL300004640619	1	42	0.0	-84.21	338.70	3.64	-80.57
CC1=CC=C(N2CCC(C(=O)N[C@@H](CO)C(=O)[O-])CC2)[NH+]=C1	REAL300004640648	1	43	0.0	-73.32	340.06	2.79	-70.53
CC(C)[NH+]1CCN(C2=CC=C(C(=O)N[C@@H](CO)C(=O)[O-])C=C2)CC1	REAL300004640650	0	49	0.0	-85.10	372.19	3.60	-81.50
CC1C[N@H+](CC2=CC=CC=C2)CC1C(=O)N[C@@H](CO)C(=O)[O-]	REAL300004640667	0	44	0.0	-69.22	342.28	4.53	-64.69
CC1C[N@@H+](CC2=CC=CC=C2)CC1C(=O)N[C@@H](CO)C(=O)[O-]	REAL300004640667	1	44	0.0	-70.51	347.28	4.82	-65.69
C[NH+](C)CCOC1=CC=C(C=CC(=O)N[C@@H](CO)C(=O)[O-])C=C1	REAL300004640679	0	45	0.0	-83.80	368.03	4.20	-79.60
CC(C)(C)[N@@H+]1C[C@H](C(=O)N[C@@H](CO)C(=O)[O-])[C@@H](C(F)(F)F)C1	REAL300004640702	0	43	0.0	-73.79	340.02	2.93	-70.86
CC(C)(C)[N@H+]1C[C@H](C(=O)N[C@@H](CO)C(=O)[O-])[C@@H](C(F)(F)F)C1	REAL300004640702	1	43	0.0	-69.15	338.78	3.00	-66.15
O=C([O-])[C@H](CO)NC(=O)[C@]12CC[C@H]1C[N@H+](CC1=CC=CC=C1)C2	REAL300004640808	0	45	0.0	-77.45	354.94	5.21	-72.24
O=C([O-])[C@H](CO)NC(=O)[C@]12CC[C@H]1C[N@@H+](CC1=CC=CC=C1)C2	REAL300004640808	1	45	0.0	-80.66	356.90	5.14	-75.52
O=C([O-])[C@H](CO)NC(=O)[C@@H]1C[N@@H+](C2CCOCC2)C[C@H]1C1=CC=C(F)C=C1F	REAL300004641085	0	52	0.0	-74.29	411.06	4.92	-69.37
O=C([O-])[C@H](CO)NC(=O)[C@@H]1C[N@H+](C2CCOCC2)C[C@H]1C1=CC=C(F)C=C1F	REAL300004641085	1	52	0.0	-78.67	412.44	4.80	-73.87
O=C([O-])[C@H](CO)NC(=O)CC1CC[NH+](CC2=CC=CC=C2)CC1	REAL300004641110	0	47	0.0	-74.23	365.73	5.66	-68.57
CC1C[N@H+](CC2=CC=C(C(=O)N[C@@H](CO)C(=O)[O-])C=C2)CCO1	REAL300004641111	1	45	0.0	-84.85	351.05	3.40	-81.45
CC1C[N@@H+](CC2=CC=C(C(=O)N[C@@H](CO)C(=O)[O-])C=C2)CCO1	REAL300004641111	1	45	0.0	-85.58	351.59	3.39	-82.19
CC(C)(C)[N@@H+]1CC[C@H](C(=O)N[C@@H](CO)C(=O)[O-])[C@@H](C2=CC=C(F)C=C2F)C1	REAL300004641137	0	53	0.0	-68.95	386.51	6.12	-62.83
CC(C)(C)[N@H+]1CC[C@H](C(=O)N[C@@H](CO)C(=O)[O-])[C@@H](C2=CC=C(F)C=C2F)C1	REAL300004641137	1	53	0.0	-78.22	401.39	6.20	-72.02
O=C([O-])C1CCC[N@@H+](CC(=O)N[C@H](CO)CC2=CC=C(O)C=C2)C1	REAL300004641249	0	48	0.0	-47.75	370.67	2.66	-45.09
O=C([O-])C1CCC[N@H+](CC(=O)N[C@H](CO)CC2=CC=C(O)C=C2)C1	REAL300004641249	1	48	0.0	-51.00	371.52	3.11	-47.89
O=C([O-])C1CCC[N@@H+](CC(=O)N[C@H]2C3=CC=CC=C3C[C@H]2O)C1	REAL300004641353	0	45	0.0	-46.57	340.31	5.13	-41.44
O=C([O-])C1CCC[N@H+](CC(=O)N[C@H]2C3=CC=CC=C3C[C@H]2O)C1	REAL300004641353	1	45	0.0	-49.07	347.79	5.58	-43.49
O=C([O-])C1CCC[N@H+](CC(=O)NC2=CC=C(OC(F)F)C(C(F)(F)F)=C2)C1	REAL300004641459	1	44	0.0	-53.68	361.45	7.96	-45.72
O=C([O-])C1CCC[N@@H+](CC(=O)NC2=CC=C(OC(F)F)C(C(F)(F)F)=C2)C1	REAL300004641459	1	44	0.0	-54.81	366.68	7.96	-46.85
O=C([O-])C1CCC[N@H+](CC(=O)N(CC2=CC=NC=C2)CC2CCCO2)C1	REAL300004641651	0	53	0.0	-50.56	397.35	8.94	-41.62
O=C([O-])C1CCC[N@@H+](CC(=O)N(CC2=CC=NC=C2)CC2CCCO2)C1	REAL300004641651	1	53	0.0	-46.59	397.61	8.59	-38.00
C[NH+](C)CCN(CC1CCCCC1)C(=O)C1=CC=C(C(=O)[O-])C=C1	REAL300004641709	0	52	0.0	-75.92	380.99	11.03	-64.89
C[NH+](C)CCN(CC1CCCCC1)C(=O)C1=CC=CC(OCC(=O)[O-])=C1	REAL300004641710	0	56	0.0	-92.70	412.08	11.30	-81.40
C[NH+](C)CCN(CC1CCCCC1)C(=O)C1=CC=CC(C(=O)[O-])=C1	REAL300004641711	0	52	0.0	-78.62	380.88	10.98	-67.64
C[NH+](C)CCN(CC1CCCCC1)C(=O)C1=CC=C(C(=O)[O-])S1	REAL300004641712	0	49	0.0	-63.39	374.03	10.28	-53.11
C[NH+](C)CCN(CC1CCCCC1)C(=O)C1=CC=CC(C(=O)[O-])=N1	REAL300004641713	0	51	0.0	-35.50	378.41	10.72	-24.78
C[NH+](C)CCN(CC1CCCCC1)C(=O)CCC1=CC=C(C(=O)[O-])C=C1	REAL300004641714	0	58	0.0	-80.17	435.55	13.20	-66.97
C[NH+](C)CCN(CC1CCCCC1)C(=O)C1=CC=NC(C(=O)[O-])=C1	REAL300004641715	0	51	0.0	-94.12	381.70	9.43	-84.69
C[NH+](C)CCN(CC1CCCCC1)C(=O)C=CC1=CC=C(C(=O)[O-])C=C1	REAL300004641716	0	56	0.0	-83.08	424.94	12.93	-70.15
C[NH+](C)CCN(CC1CCCCC1)C(=O)C1=CC(C(=O)[O-])=CC([N+](=O)[O-])=C1	REAL300004641717	0	54	0.0	-69.38	406.42	11.59	-57.79
C[NH+](C)CCN(CC1CCCCC1)C(=O)C1=CC(C(=O)[O-])=CC([N+](=O)[O-])=C1	REAL300004641718	0	54	0.0	-69.38	406.42	11.59	-57.79
C[NH+](C)CCN(CC1CCCCC1)C(=O)C1=CC=C(C(=O)[O-])O1	REAL300004641719	0	49	0.0	-46.45	371.92	10.12	-36.33
C[NH+](C)CCN(CC1CCCCC1)C(=O)CCC1=CC=CC=C1C(=O)[O-]	REAL300004641720	0	58	0.0	-74.18	421.71	12.77	-61.41
CC1=CC(C(=O)N(CC[NH+](C)C)CC2CCCCC2)=CC(C)=C1OCC(=O)[O-]	REAL300004641721	0	62	0.0	-80.57	460.86	13.03	-67.54
C[NH+](C)CCN(CC1CCCCC1)C(=O)CC1=CC=CC(C(=O)[O-])=C1	REAL300004641722	0	55	0.0	-95.37	414.17	12.38	-82.99
C[NH+](C)CCN(CC1CCCCC1)C(=O)C1CCCC(C(=O)[O-])C1	REAL300004641723	0	58	0.0	-89.26	411.61	11.64	-77.62
C[NH+](C)CCN(CC1CCCCC1)C(=O)C1=CC=C(C(=O)[O-])N=C1	REAL300004641724	0	51	0.0	-72.15	377.66	9.30	-62.85
C[NH+](C)CCN(CC1CCCCC1)C(=O)C1=CC=C(C(=O)[O-])C=N1	REAL300004641725	0	51	0.0	-59.84	368.85	10.55	-49.29
C[NH+](C)CCN(CC1CCCCC1)C(=O)CC(C)(C)CC(=O)[O-]	REAL300004641726	0	57	0.0	-79.06	397.77	11.10	-67.96
C[NH+](C)CCN(CC1CCCCC1)C(=O)C1=CC=C(C(=O)[O-])C=C1F	REAL300004641727	0	52	0.0	-78.97	386.61	11.19	-67.78
C[NH+](C)CCN(CC1CCCCC1)C(=O)C1=CN=C(C(=O)[O-])C=N1	REAL300004641728	0	50	0.0	-64.33	369.18	8.86	-55.47
C[NH+](C)CCN(CC1CCCCC1)C(=O)[C@H]1CC[C@H](C(=O)[O-])CC1	REAL300004641729	0	58	0.0	-75.44	411.04	11.68	-63.76
C[NH+](C)CCN(CC1CCCCC1)C(=O)C1CCC(C(=O)[O-])CC1	REAL300004641730	0	58	0.0	-95.89	399.96	11.35	-84.54
C[NH+](C)CCN(CC1CCCCC1)C(=O)CC1=CC=C(C(=O)[O-])C=C1	REAL300004641731	0	55	0.0	-96.18	413.27	12.36	-83.82
C[NH+](C)CCN(CC1CCCCC1)C(=O)CN1C=C(C(=O)[O-])N=N1	REAL300004641732	0	51	0.0	-97.00	390.43	8.28	-88.72
CC1=NC(C(=O)N(CC[NH+](C)C)CC2CCCCC2)=CC=C1C(=O)[O-]	REAL300004641733	0	54	0.0	-60.46	391.85	11.49	-48.97
C[NH+](C)CCN(CC1CCCCC1)C(=O)C1=CC=C(C(=O)[O-])C=C1	REAL300004641734	0	52	0.0	-75.92	380.99	11.03	-64.89
C[NH+](C)CCN(CC1CCCCC1)C(=O)[C@H]1CC[C@@H](C(=O)[O-])C1	REAL300004641735	0	55	0.0	-92.08	392.32	11.08	-81.00
C[NH+](C)CCN(CC1CCCCC1)C(=O)C1=CC=CC(CC(=O)[O-])=C1	REAL300004641736	0	55	0.0	-89.14	403.97	11.92	-77.22
C[NH+](C)CCN(CC1CCCCC1)C(=O)C1=C(CC(=O)[O-])OC=C1	REAL300004641737	0	52	0.0	-76.63	394.39	10.42	-66.21
CC1=COC(CC(=O)[O-])=C1C(=O)N(CC[NH+](C)C)CC1CCCCC1	REAL300004641738	0	55	0.0	-86.15	413.24	11.00	-75.15
C[NH+](C)CCN(CC1CCCCC1)C(=O)C1=CC(C(=O)[O-])=CC=N1	REAL300004641739	0	51	0.0	-79.81	382.23	10.86	-68.95
C[NH+](C)CCN(CC1CCCCC1)C(=O)CC1CCC(C(=O)[O-])CC1	REAL300004641740	0	61	0.0	-90.99	429.08	12.48	-78.51
C[NH+](C)CCN(CC1CCCCC1)C(=O)CC(C)(C)CC(=O)[O-]	REAL300004641741	0	57	0.0	-79.06	397.77	11.10	-67.96
CC(CC(=O)[O-])CC(=O)N(CC[NH+](C)C)CC1CCCCC1	REAL300004641742	0	54	0.0	-82.32	388.02	10.73	-71.59
C[NH+](C)CCN(CC1CCCCC1)C(=O)C1=CC=NC2=C(C(=O)[O-])C=NN21	REAL300004641743	0	54	0.0	-84.80	393.16	10.62	-74.18
C[NH+](C)CCN(CC1CCCCC1)C(=O)C1=C(CC(=O)[O-])C2=CC=CC=C2N1	REAL300004641744	0	59	0.0	-96.90	432.28	12.88	-84.02
C[NH+](C)CCN(CC1CCCCC1)C(=O)C1=NOC(C(=O)[O-])=C1	REAL300004641745	0	48	0.0	-68.72	366.55	9.69	-59.03
CC1=C(C(=O)N(CC[NH+](C)C)CC2CCCCC2)C=C(C(=O)[O-])O1	REAL300004641746	0	52	0.0	-75.42	382.13	10.28	-65.14
CC1=C(C(=O)[O-])OC(C(=O)N(CC[NH+](C)C)CC2CCCCC2)=C1	REAL300004641747	0	52	0.0	-71.04	389.52	10.74	-60.30
C[NH+](C)CCN(CC1CCCCC1)C(=O)CN1C=C(C(=O)[O-])C=N1	REAL300004641748	0	52	0.0	-92.08	395.36	9.76	-82.32
C[NH+](C)CCN(CC1CCCCC1)C(=O)C1=CC=C(C=CC(=O)[O-])O1	REAL300004641749	0	53	0.0	-54.13	391.28	10.86	-43.27
C[NH+](C)CCN(CC1CCCCC1)C(=O)C1=CC=C(OCC(=O)[O-])C=C1	REAL300004641750	0	56	0.0	-78.94	414.64	11.46	-67.48
C[NH+](C)CCN(CC1CCCCC1)C(=O)CCSCC(=O)[O-]	REAL300004641751	0	52	0.0	-74.66	400.40	10.96	-63.70
C[NH+](C)CCN(CC1CCCCC1)C(=O)C1=CC=C(C(=O)[O-])C=N1	REAL300004641752	0	51	0.0	-59.84	368.85	10.55	-49.29
C[NH+](C)CCN(CC1CCCCC1)C(=O)COCC(=O)[O-]	REAL300004641753	0	49	0.0	-86.03	369.51	9.59	-76.44
CN1N=C(C(=O)[O-])C=C1C(=O)N(CC[NH+](C)C)CC1CCCCC1	REAL300004641754	0	52	0.0	-75.91	378.44	8.47	-67.44
C[C@@H]1C[C@H](C(=O)N(CC[NH+](C)C)CC2CCCCC2)O[C@H]1C(=O)[O-]	REAL300004641755	0	56	0.0	-81.14	408.60	11.03	-70.11
C[NH+](C)CCN(CC1CCCCC1)C(=O)C1=CC=C(CC(=O)[O-])C=C1	REAL300004641756	0	55	0.0	-76.10	405.79	11.96	-64.14
C[NH+](C)CCN(CC1CCCCC1)C(=O)C1=CC=C(C=CC(=O)[O-])C=C1	REAL300004641757	0	56	0.0	-79.66	415.73	12.47	-67.19
C[NH+](C)CCN(CC1CCCCC1)C(=O)C=CC1=CC(C(=O)[O-])=CO1	REAL300004641758	0	53	0.0	-79.88	404.33	11.05	-68.83
C[NH+](C)CCN(CC1CCCCC1)C(=O)COCC1=C(C(=O)[O-])N=CO1	REAL300004641759	0	55	0.0	-93.14	423.34	7.48	-85.66
C[NH+](C)CCN(CC1CCCCC1)C(=O)C=CC1=CC=C(C(=O)[O-])O1	REAL300004641760	0	53	0.0	-63.95	405.90	11.40	-52.55
C[NH+](C)CCN(CC1CCCCC1)C(=O)[C@H]1CC[C@@H](C(=O)[O-])C1	REAL300004641761	0	55	0.0	-92.08	392.32	11.08	-81.00
CC1=CC=C(C(=O)N(CC[NH+](C)C)CC2CCCCC2)C=C1C(=O)[O-]	REAL300004641762	0	55	0.0	-95.78	395.32	11.52	-84.26
C[NH+](C)CCN(CC1CCCCC1)C(=O)C1=CN=CC(C(=O)[O-])=C1	REAL300004641763	0	51	0.0	-48.48	375.48	9.27	-39.21
CC1=NC=C(C(=O)[O-])C=C1C(=O)N(CC[NH+](C)C)CC1CCCCC1	REAL300004641764	0	54	0.0	-57.57	404.09	10.09	-47.48
C[NH+](C)CCN(CC1CCCCC1)C(=O)CN1C=CC(C(=O)[O-])=N1	REAL300004641765	0	52	0.0	-104.35	394.69	9.79	-94.56
C[NH+](C)CCN(CC1CCCCC1)C(=O)CCCN1C=CC(C(=O)[O-])=N1	REAL300004641766	0	58	0.0	-104.60	439.17	11.25	-93.35
C[NH+](C)CCN(CC1CCCCC1)C(=O)[C@H]1CC[C@H]1C(=O)[O-]	REAL300004641767	0	52	0.0	-49.54	374.12	10.37	-39.17
C[NH+](C)CCN(CC1CCCCC1)C(=O)[C@H]1CC[C@@H](CCC(=O)[O-])O1	REAL300004641768	0	59	0.0	-93.39	429.71	11.39	-82.00
C[NH+](C)CCN(CC1CCCCC1)C(=O)CC[C@@H]1C[C@H](C(=O)[O-])CO1	REAL300004641769	0	59	0.0	-82.37	431.27	10.50	-71.87
C[NH+](C)CCN(CC1CCCCC1)C(=O)[C@H]1CC[C@H]1C(=O)[O-]	REAL300004641770	0	52	0.0	-49.54	374.12	10.37	-39.17
CC1=C(C(=O)N(CC[NH+](C)C)CC2CCCCC2)OC(C(=O)[O-])=C1	REAL300004641771	0	52	0.0	-46.30	389.86	10.79	-35.51
C[NH+](C)CCN(CC1CCCCC1)C(=O)[C@@H]1C2C=CC(CC2)[C@@H]1C(=O)[O-]	REAL300004641772	0	60	0.0	-47.13	417.89	12.96	-34.17
CC(C)C(C(=O)[O-])C(=O)N(CC[NH+](C)C)CC1CCCCC1	REAL300004641773	0	54	0.0	-73.48	380.64	10.77	-62.71
C[NH+](C)CCN(CC1CCCCC1)C(=O)[C@H]1CCCC[C@H]1C(=O)[O-]	REAL300004641774	0	58	0.0	-71.08	402.84	11.61	-59.47
C[NH+](C)CCN(CC1CCCCC1)C(=O)C1=C(CC(=O)[O-])C2=CC=CC=C2N1	REAL300004641776	0	59	0.0	-96.90	432.28	12.88	-84.02
C[NH+](C)CCN(CC1CCCCC1)C(=O)CN1C=C(C(=O)[O-])C2=CC=CC=C21	REAL300004641777	0	59	0.0	-106.64	446.63	13.76	-92.88
C[NH+](C)CCN(CC1CCCCC1)C(=O)C1CC2(CC2C(=O)[O-])C1	REAL300004641778	0	56	0.0	-80.23	412.45	12.06	-68.17
C[NH+](C)CCN(CC1CCCCC1)C(=O)[C@H]1C[C@@H](C(=O)[O-])C1	REAL300004641779	0	52	0.0	-87.10	379.36	10.57	-76.53
CC(C)[C@@]1(C(=O)[O-])C[C@@H]1C(=O)N(CC[NH+](C)C)CC1CCCCC1	REAL300004641780	0	58	0.0	-92.90	412.15	12.43	-80.47
CC1=CC=C(C(=O)[O-])C=C1C(=O)N(CC[NH+](C)C)CC1CCCCC1	REAL300004641781	0	55	0.0	-61.67	408.62	12.03	-49.64
C[NH+](C)CCN(CC1CCCCC1)C(=O)C1CC(C)(C(=O)[O-])C1	REAL300004641782	0	55	0.0	-89.89	397.29	11.03	-78.86
C[NH+](C)CCN(CC1CCCCC1)C(=O)C1=CC(C(=O)[O-])=NN1	REAL300004641783	0	49	0.0	-80.16	364.45	8.36	-71.80
CC1=C(C(=O)[O-])C=NC=C1C(=O)N(CC[NH+](C)C)CC1CCCCC1	REAL300004641784	0	54	0.0	-68.70	398.56	10.07	-58.63
CCCC(C(=O)[O-])C(=O)N(CC[NH+](C)C)CC1CCCCC1	REAL300004641785	0	54	0.0	-58.84	391.98	10.80	-48.04
CC1=CC(C(=O)[O-])=CC=C1C(=O)N(CC[NH+](C)C)CC1CCCCC1	REAL300004641786	0	55	0.0	-68.59	408.62	12.02	-56.57
C[NH+](C)CCN(CC1CCCCC1)C(=O)C1=CC=C(C(=O)[O-])C=C1Cl	REAL300004641787	0	52	0.0	-76.49	394.83	11.62	-64.87
C[NH+](C)CCN(CC1CCCCC1)C(=O)C1CC2(CC(C(=O)[O-])C2)C1	REAL300004641788	0	59	0.0	-84.26	428.31	12.43	-71.83
COC1=CC(C(=O)[O-])=NC(C(=O)N(CC[NH+](C)C)CC2CCCCC2)=C1	REAL300004641789	0	55	0.0	-35.33	408.00	10.08	-25.25
CN1C(C(=O)[O-])=CC=C1C(=O)N(CC[NH+](C)C)CC1CCCCC1	REAL300004641790	0	53	0.0	-74.45	389.97	10.57	-63.88
C[NH+](C)CCN(CC1CCCCC1)C(=O)C1=CC=C(CCC(=O)[O-])C=C1	REAL300004641791	0	58	0.0	-79.20	427.19	12.77	-66.43
C[NH+](C)CCN(CC1CCCCC1)C(=O)CC1(CC(=O)[O-])CC1	REAL300004641792	0	55	0.0	-64.79	400.04	11.38	-53.41
C[NH+](C)CCN(CC1CCCCC1)C(=O)C1CC2(C1)C(C(=O)[O-])C2(F)F	REAL300004641793	0	56	0.0	-75.36	422.06	12.13	-63.23
C[NH+](C)CCN(CC1CCCCC1)C(=O)C1=CSC(C(=O)[O-])=N1	REAL300004641794	0	48	0.0	-36.79	371.84	9.70	-27.09
COC(C(=O)[O-])C(=O)N(CC[NH+](C)C)CC1CCCCC1	REAL300004641795	0	49	0.0	-67.37	362.72	9.08	-58.29
C[NH+](C)CCN(CC1CCCCC1)C(=O)[C@@]1(C)C[C@H]1C(=O)[O-]	REAL300004641796	0	52	0.0	-58.99	372.26	10.32	-48.67
CC1=C(C(=O)N(CC[NH+](C)C)CC2CCCCC2)C=C(C(=O)[O-])S1	REAL300004641797	0	52	0.0	-51.16	392.30	11.03	-40.13
C[NH+](C)CCN(CC1CCCCC1)C(=O)C1=CC2=C(SC(C(=O)[O-])=C2)S1	REAL300004641798	0	52	0.0	-83.40	408.29	11.49	-71.91
COC1=CC(C(=O)[O-])=C(Cl)C(C(=O)N(CC[NH+](C)C)CC2CCCCC2)=C1	REAL300004641799	0	56	0.0	-71.25	431.67	11.07	-60.18
C[NH+](C)CCN(CC1CCCCC1)C(=O)C1=CC2=C(C(=O)[O-])C=CC=C2S1	REAL300004641800	0	55	0.0	-87.12	413.66	12.20	-74.92
C[NH+](C)CCN(CC1CCCCC1)C(=O)CCC1=CC=CN=C1C(=O)[O-]	REAL300004641801	0	57	0.0	-81.05	422.17	11.13	-69.92
C[NH+](C)CCN(CC1CCCCC1)C(=O)/C=C/C1=CC=C(C(=O)[O-])C=C1	REAL300004641802	0	56	0.0	-83.24	424.15	12.93	-70.31
C[NH+](C)CCN(CC1CCCCC1)C(=O)C1=CC2=C(N1)C(C(=O)[O-])=CS2	REAL300004641803	0	53	0.0	-75.42	401.91	11.18	-64.24
C[NH+](C)CCN(CC1CCCCC1)C(=O)C1=CC2=C(C=C(C(=O)[O-])S2)N1	REAL300004641804	0	53	0.0	-75.33	406.14	11.40	-63.93
C[NH+](C)CCN(CC1CCCCC1)C(=O)C1=CC2=C(N1)C(C(=O)[O-])=CO2	REAL300004641805	0	53	0.0	-54.35	390.61	10.09	-44.26
CC1=C(C(=O)[O-])C=CC=C1C(=O)N(CC[NH+](C)C)CC1CCCCC1	REAL300004641806	0	55	0.0	-74.00	404.05	11.95	-62.05
C[NH+](C)CCN(CC1CCCCC1)C(=O)C=CC1=CC=C(C(=O)[O-])N=C1	REAL300004641807	0	55	0.0	-81.98	419.92	11.15	-70.83
C[NH+](C)CCN(CC1CCCCC1)C(=O)C1=CC(C(=O)[O-])=CS1	REAL300004641808	0	49	0.0	-89.95	372.22	10.00	-79.95
C[NH+](C)CCN(CC1CCCCC1)C(=O)[C@@H]1[C@H]2CC[C@H](O2)[C@@H]1C(=O)[O-]	REAL300004641809	0	57	0.0	-76.00	401.54	10.20	-65.80
C[NH+](C)CCN(CC1CCCCC1)C(=O)C1=CC=CC2=C(C(=O)[O-])C=CC=C12	REAL300004641810	0	58	0.0	-74.91	430.14	13.45	-61.46
CC(C)[C@]1(C(=O)N(CC[NH+](C)C)CC2CCCCC2)C[C@H]1C(=O)[O-]	REAL300004641811	0	58	0.0	-59.93	397.98	11.79	-48.14
CC1=CC(C(=O)[O-])=CC=C1CC(=O)N(CC[NH+](C)C)CC1CCCCC1	REAL300004641812	0	58	0.0	-98.40	429.94	12.84	-85.56
C[NH+](C)CCN(CC1CCCCC1)C(=O)CC1=CC(C(=O)[O-])=CS1	REAL300004641813	0	52	0.0	-89.39	404.83	11.51	-77.88
C[NH+](C)CCN(CC1CCCCC1)C(=O)CC1=CC=C(C(=O)[O-])C(F)=C1	REAL300004641814	0	55	0.0	-99.10	417.82	12.40	-86.70
C[NH+](C)CCN(CC1CCCCC1)C(=O)[C@H]1[C@@H](C(=O)[O-])C1(C)C	REAL300004641815	0	55	0.0	-70.32	392.79	11.09	-59.23
C[NH+](C)CCN(CC1CCCCC1)C(=O)C1=C2CCCCC2=C(C(=O)[O-])S1	REAL300004641816	0	59	0.0	-64.83	423.92	12.33	-52.50
CN(C)C1=CC=C(NC(=O)C[N@@H+]2CCCC(C(=O)[O-])C2)N=C1	REAL300004641855	1	44	0.0	-51.55	337.71	7.32	-44.23
CN(C)C1=CC=C(NC(=O)C[N@H+]2CCCC(C(=O)[O-])C2)N=C1	REAL300004641855	1	44	0.0	-52.28	339.17	7.38	-44.90
CC(C)CN(C(=O)C1=CC=C(C(=O)[O-])C=C1)C1CC[NH+](C)CC1	REAL300004641884	0	49	0.0	-69.91	348.59	10.04	-59.87
CC(C)CN(C(=O)C1=CC=CC(OCC(=O)[O-])=C1)C1CC[NH+](C)CC1	REAL300004641885	0	53	0.0	-90.63	380.22	10.16	-80.47
CC(C)CN(C(=O)C1=CC=CC(C(=O)[O-])=C1)C1CC[NH+](C)CC1	REAL300004641886	0	49	0.0	-73.19	356.64	10.03	-63.16
CC(C)CN(C(=O)C1=CC=C(C(=O)[O-])S1)C1CC[NH+](C)CC1	REAL300004641887	0	46	0.0	-73.53	344.64	9.03	-64.50
CC(C)CN(C(=O)C1=CC=CC(C(=O)[O-])=N1)C1CC[NH+](C)CC1	REAL300004641888	0	48	0.0	-65.20	347.15	9.79	-55.41
CCOC1=CC(C(=O)N(CC(C)C)C2CC[NH+](C)CC2)=CC=C1OCC(=O)[O-]	REAL300004641889	0	60	0.0	-78.87	431.23	10.85	-68.02
CC(C)CN(C(=O)CCC1=CC=C(C(=O)[O-])C=C1)C1CC[NH+](C)CC1	REAL300004641890	0	55	0.0	-75.44	406.75	12.11	-63.33
CC(C)CN(C(=O)C1=CC=NC(C(=O)[O-])=C1)C1CC[NH+](C)CC1	REAL300004641891	0	48	0.0	-75.96	352.35	8.26	-67.70
CC(C)CN(C(=O)C=CC1=CC=C(C(=O)[O-])C=C1)C1CC[NH+](C)CC1	REAL300004641892	0	53	0.0	-74.62	396.85	11.93	-62.69
CC(C)CN(C(=O)C1=CC(C(=O)[O-])=CC([N+](=O)[O-])=C1)C1CC[NH+](C)CC1	REAL300004641893	0	51	0.0	-67.09	387.69	11.08	-56.01
CC(C)CN(C(=O)C1=CC(C(=O)[O-])=CC([N+](=O)[O-])=C1)C1CC[NH+](C)CC1	REAL300004641894	0	51	0.0	-67.09	387.69	11.08	-56.01
CC1=C(C(=O)[O-])C=NN1C1=CC=C(C(=O)N(CC(C)C)C2CC[NH+](C)CC2)C=C1	REAL300004641895	0	59	0.0	-81.48	424.27	11.47	-70.01
CC(C)CN(C(=O)C1=CC=C(C(=O)[O-])O1)C1CC[NH+](C)CC1	REAL300004641896	0	46	0.0	-68.38	344.44	9.16	-59.22
CC(C)CN(C(=O)CCC1=CC=CC=C1C(=O)[O-])C1CC[NH+](C)CC1	REAL300004641897	0	55	0.0	-65.55	399.34	11.89	-53.66
CC1=CC(C(=O)N(CC(C)C)C2CC[NH+](C)CC2)=CC(C)=C1OCC(=O)[O-]	REAL300004641898	0	59	0.0	-72.86	428.01	11.70	-61.16
CC(C)CN(C(=O)CC1=CC=CC(C(=O)[O-])=C1)C1CC[NH+](C)CC1	REAL300004641899	0	52	0.0	-73.93	384.94	11.29	-62.64
CC(C)CN(C(=O)C1CCCC(C(=O)[O-])C1)C1CC[NH+](C)CC1	REAL300004641900	0	55	0.0	-72.25	377.26	10.56	-61.69
CC(C)CN(C(=O)C1=CC=C(C(=O)[O-])N=C1)C1CC[NH+](C)CC1	REAL300004641901	0	48	0.0	-65.31	346.46	7.23	-58.08
CC(C)CN(C(=O)C1=CC=C(C(=O)[O-])C=N1)C1CC[NH+](C)CC1	REAL300004641902	0	48	0.0	-66.70	354.70	9.89	-56.81
CC(C)CN(C(=O)CC(C)(C)CC(=O)[O-])C1CC[NH+](C)CC1	REAL300004641903	0	54	0.0	-66.85	370.63	10.10	-56.75
CC(C)CN(C(=O)C1=CC=C(C(=O)[O-])C=C1F)C1CC[NH+](C)CC1	REAL300004641904	0	49	0.0	-71.79	367.63	10.38	-61.41
CC(C)CN(C(=O)C1=CN=C(C(=O)[O-])C=N1)C1CC[NH+](C)CC1	REAL300004641905	0	47	0.0	-69.03	350.45	8.03	-61.00
CC(C)CN(C(=O)[C@H]1CC[C@H](C(=O)[O-])CC1)C1CC[NH+](C)CC1	REAL300004641906	0	55	0.0	-69.82	385.64	10.85	-58.97
CC(C)CN(C(=O)C1CCC(C(=O)[O-])CC1)C1CC[NH+](C)CC1	REAL300004641907	0	55	0.0	-70.26	379.60	10.88	-59.38
CC(C)CN(C(=O)CC1=CC=C(C(=O)[O-])C=C1)C1CC[NH+](C)CC1	REAL300004641908	0	52	0.0	-75.17	384.93	11.30	-63.87
CC(C)CN(C(=O)CN1C=C(C(=O)[O-])N=N1)C1CC[NH+](C)CC1	REAL300004641909	0	48	0.0	-76.25	362.25	7.23	-69.02
CC1=NC(C(=O)N(CC(C)C)C2CC[NH+](C)CC2)=CC=C1C(=O)[O-]	REAL300004641910	0	51	0.0	-65.38	366.62	10.25	-55.13
CC(C)CN(C(=O)C1=CC(Br)=CC(C(=O)[O-])=C1)C1CC[NH+](C)CC1	REAL300004641911	0	49	0.0	-70.11	375.91	10.55	-59.56
CC(C)CN(C(=O)C1=CC=C(C(=O)[O-])C=C1)C1CC[NH+](C)CC1	REAL300004641912	0	49	0.0	-69.91	348.59	10.04	-59.87
CC(C)CN(C(=O)[C@H]1CC[C@@H](C(=O)[O-])C1)C1CC[NH+](C)CC1	REAL300004641913	0	52	0.0	-71.75	365.99	10.06	-61.69
CC(C)CN(C(=O)C1=CC=CC(CC(=O)[O-])=C1)C1CC[NH+](C)CC1	REAL300004641914	0	52	0.0	-70.39	377.76	10.77	-59.62
CC(C)CN(C(=O)C1=C(CC(=O)[O-])OC=C1)C1CC[NH+](C)CC1	REAL300004641915	0	49	0.0	-69.45	365.26	9.33	-60.12
CC1=COC(CC(=O)[O-])=C1C(=O)N(CC(C)C)C1CC[NH+](C)CC1	REAL300004641916	0	52	0.0	-68.32	386.40	9.95	-58.37
CC(C)CN(C(=O)C1=CC(C(=O)[O-])=CC=N1)C1CC[NH+](C)CC1	REAL300004641917	0	48	0.0	-68.70	354.38	9.99	-58.71
CC(C)CN(C(=O)CC1CCC(C(=O)[O-])CC1)C1CC[NH+](C)CC1	REAL300004641918	0	58	0.0	-71.30	405.49	11.56	-59.74
CC(C)CN(C(=O)CC(C)(C)CC(=O)[O-])C1CC[NH+](C)CC1	REAL300004641919	0	54	0.0	-66.85	370.63	10.10	-56.75
CC(C)CN(C(=O)C1=CC=NC2=C(C(=O)[O-])C=NN21)C1CC[NH+](C)CC1	REAL300004641920	0	51	0.0	-84.12	376.78	9.43	-74.69
CC(C)CN(C(=O)C1=C(CC(=O)[O-])C2=CC=CC=C2N1)C1CC[NH+](C)CC1	REAL300004641921	0	56	0.0	-69.48	411.23	12.13	-57.35
CC(C)CN(C(=O)C1=NOC(C(=O)[O-])=C1)C1CC[NH+](C)CC1	REAL300004641922	0	45	0.0	-64.91	338.45	8.63	-56.28
CC(C)CN(C(=O)CC1CCCC2=CC=C(C(=O)[O-])C=C21)C1CC[NH+](C)CC1	REAL300004641923	0	62	0.0	-73.28	439.84	13.61	-59.67
CC1=C(C(=O)N(CC(C)C)C2CC[NH+](C)CC2)C=C(C(=O)[O-])O1	REAL300004641924	0	49	0.0	-71.33	363.09	9.83	-61.50
CC1=C(C(=O)[O-])OC(C(=O)N(CC(C)C)C2CC[NH+](C)CC2)=C1	REAL300004641925	0	49	0.0	-68.72	363.85	9.76	-58.96
CC(C)CN(C(=O)CN1C=C(C(=O)[O-])C=N1)C1CC[NH+](C)CC1	REAL300004641926	0	49	0.0	-73.34	367.41	8.72	-64.62
CC(C)CN(C(=O)C1=CC=C(C=CC(=O)[O-])O1)C1CC[NH+](C)CC1	REAL300004641927	0	50	0.0	-70.34	371.82	10.21	-60.13
CC(C)CN(C(=O)C1=CC=C(OCC(=O)[O-])C=C1)C1CC[NH+](C)CC1	REAL300004641928	0	53	0.0	-74.22	380.30	10.19	-64.03
CC(C)CN(C(=O)CCSCC(=O)[O-])C1CC[NH+](C)CC1	REAL300004641929	0	49	0.0	-67.58	370.51	9.82	-57.76
CC(C)CN(C(=O)C1=CC=C(C(=O)[O-])C=N1)C1CC[NH+](C)CC1	REAL300004641930	0	48	0.0	-66.70	354.70	9.89	-56.81
CC(C)CN(C(=O)C1=CC(C(=O)[O-])=NN1C)C1CC[NH+](C)CC1	REAL300004641931	0	49	0.0	-83.14	359.79	8.05	-75.09
CC(C)CN(C(=O)[C@H]1C[C@@H](C)[C@H](C(=O)[O-])O1)C1CC[NH+](C)CC1	REAL300004641932	0	53	0.0	-73.79	374.60	9.57	-64.22
CC(C)CN(C(=O)C1=CC=C(CC(=O)[O-])C=C1)C1CC[NH+](C)CC1	REAL300004641933	0	52	0.0	-70.95	371.44	10.66	-60.29
CC(C)CN(C(=O)C1=CC=C(C=CC(=O)[O-])C=C1)C1CC[NH+](C)CC1	REAL300004641934	0	53	0.0	-73.52	389.05	11.34	-62.18
CC(C)CN(C(=O)C=CC1=CC(C(=O)[O-])=CO1)C1CC[NH+](C)CC1	REAL300004641935	0	50	0.0	-71.26	379.54	10.05	-61.21
CC(C)CN(C(=O)COCC1=C(C(=O)[O-])N=CO1)C1CC[NH+](C)CC1	REAL300004641936	0	52	0.0	-76.22	393.03	6.25	-69.97
CC(C)CN(C(=O)C=CC1=CC=C(C(=O)[O-])O1)C1CC[NH+](C)CC1	REAL300004641937	0	50	0.0	-72.20	380.97	10.41	-61.79
CC(C)CN(C(=O)[C@H]1CC[C@@H](C(=O)[O-])C1)C1CC[NH+](C)CC1	REAL300004641938	0	52	0.0	-71.75	365.99	10.06	-61.69
CC1=CC=C(C(=O)N(CC(C)C)C2CC[NH+](C)CC2)C=C1C(=O)[O-]	REAL300004641939	0	52	0.0	-72.09	372.70	10.56	-61.53
CC(C)CN(C(=O)C1=CN=CC(C(=O)[O-])=C1)C1CC[NH+](C)CC1	REAL300004641940	0	48	0.0	-79.38	345.78	7.19	-72.19
CC1=NC=C(C(=O)[O-])C=C1C(=O)N(CC(C)C)C1CC[NH+](C)CC1	REAL300004641941	0	51	0.0	-68.88	372.93	8.94	-59.94
CC(C)CN(C(=O)CN1C=CC(C(=O)[O-])=N1)C1CC[NH+](C)CC1	REAL300004641942	0	49	0.0	-79.09	366.77	8.75	-70.34
CC(C)CN(C(=O)CCCN1C=CC(C(=O)[O-])=N1)C1CC[NH+](C)CC1	REAL300004641943	0	55	0.0	-82.02	409.94	10.17	-71.85
CC(C)CN(C(=O)[C@H]1CC[C@@H](CCC(=O)[O-])O1)C1CC[NH+](C)CC1	REAL300004641944	0	56	0.0	-72.15	396.43	9.99	-62.16
CC(C)CN(C(=O)CC[C@@H]1C[C@H](C(=O)[O-])CO1)C1CC[NH+](C)CC1	REAL300004641945	0	56	0.0	-67.19	404.58	9.44	-57.75
CC1=C(C(=O)N(CC(C)C)C2CC[NH+](C)CC2)OC(C(=O)[O-])=C1	REAL300004641946	0	49	0.0	-69.52	361.39	9.79	-59.73
CC(C)CN(C(=O)[C@@H]1C2C=CC(CC2)[C@@H]1C(=O)[O-])C1CC[NH+](C)CC1	REAL300004641947	0	57	0.0	-55.57	380.81	11.55	-44.02
CC(C)CN(C(=O)[C@H]1CCCC[C@H]1C(=O)[O-])C1CC[NH+](C)CC1	REAL300004641948	0	55	0.0	-66.59	372.05	11.01	-55.58
CC(C)CN(C(=O)C1=C(CC(=O)[O-])C2=CC=CC=C2N1)C1CC[NH+](C)CC1	REAL300004641950	0	56	0.0	-69.48	411.23	12.13	-57.35
CC(C)CN(C(=O)CN1C=C(C(=O)[O-])C2=CC=CC=C21)C1CC[NH+](C)CC1	REAL300004641951	0	56	0.0	-83.31	418.97	12.66	-70.65
CC(C)CN(C(=O)C1CC2(CC2C(=O)[O-])C1)C1CC[NH+](C)CC1	REAL300004641952	0	53	0.0	-69.91	378.12	10.73	-59.18
CC(C)CN(C(=O)[C@H]1C[C@]1(C(=O)[O-])C(C)C)C1CC[NH+](C)CC1	REAL300004641953	0	55	0.0	-66.75	392.61	11.16	-55.59
CC1=CC=C(C(=O)[O-])C=C1C(=O)N(CC(C)C)C1CC[NH+](C)CC1	REAL300004641954	0	52	0.0	-69.79	377.95	10.89	-58.90
CC(C)CN(C(=O)C1CC(C)(C(=O)[O-])C1)C1CC[NH+](C)CC1	REAL300004641955	0	52	0.0	-68.33	367.97	9.96	-58.37
CC(C)CN(C(=O)C1=CC(C(=O)[O-])=NN1)C1CC[NH+](C)CC1	REAL300004641956	0	46	0.0	-77.72	336.33	7.46	-70.26
CC1=C(C(=O)[O-])C=NC=C1C(=O)N(CC(C)C)C1CC[NH+](C)CC1	REAL300004641957	0	51	0.0	-70.29	371.22	8.95	-61.34
CC1=CC(C(=O)[O-])=CC=C1C(=O)N(CC(C)C)C1CC[NH+](C)CC1	REAL300004641958	0	52	0.0	-74.86	377.84	10.80	-64.06
CC(C)CN(C(=O)C1=CC=C(C(=O)[O-])C=C1Cl)C1CC[NH+](C)CC1	REAL300004641959	0	49	0.0	-71.31	375.20	10.73	-60.58
CC(C)CN(C(=O)C1CC2(CC(C(=O)[O-])C2)C1)C1CC[NH+](C)CC1	REAL300004641960	0	56	0.0	-71.21	400.43	11.33	-59.88
COC1=CC(C(=O)[O-])=NC(C(=O)N(CC(C)C)C2CC[NH+](C)CC2)=C1	REAL300004641961	0	52	0.0	-62.69	379.86	8.84	-53.85
CC(C)CN(C(=O)C1=CC=C(C(=O)[O-])N1C)C1CC[NH+](C)CC1	REAL300004641962	0	50	0.0	-72.78	352.98	9.40	-63.38
CC(C)CN(C(=O)C1=CC=C(CCC(=O)[O-])C=C1)C1CC[NH+](C)CC1	REAL300004641963	0	55	0.0	-69.80	399.19	11.57	-58.23
CC(C)CN(C(=O)CC1(CC(=O)[O-])CC1)C1CC[NH+](C)CC1	REAL300004641964	0	52	0.0	-60.98	373.46	10.36	-50.62
CC(C)CN(C(=O)C1CC2(C1)C(C(=O)[O-])C2(F)F)C1CC[NH+](C)CC1	REAL300004641965	0	53	0.0	-67.41	391.77	10.96	-56.45
CC(C)CN(C(=O)C1=CSC(C(=O)[O-])=N1)C1CC[NH+](C)CC1	REAL300004641966	0	45	0.0	-62.02	346.84	8.87	-53.15
CC1=C(C(=O)N(CC(C)C)C2CC[NH+](C)CC2)C=C(C(=O)[O-])S1	REAL300004641967	0	49	0.0	-69.38	375.44	10.28	-59.10
CC(C)CN(C(=O)C1=CC2=C(SC(C(=O)[O-])=C2)S1)C1CC[NH+](C)CC1	REAL300004641968	0	49	0.0	-77.19	381.71	10.56	-66.63
COC1=CC(C(=O)[O-])=C(Cl)C(C(=O)N(CC(C)C)C2CC[NH+](C)CC2)=C1	REAL300004641969	0	53	0.0	-80.14	391.68	10.02	-70.12
CC(C)CN(C(=O)C1=CC2=C(C(=O)[O-])C=CC=C2S1)C1CC[NH+](C)CC1	REAL300004641970	0	52	0.0	-79.90	385.71	11.21	-68.69
CC(C)CN(C(=O)CCC1=CC=CN=C1C(=O)[O-])C1CC[NH+](C)CC1	REAL300004641971	0	54	0.0	-70.55	393.85	10.04	-60.51
CC(C)CN(C(=O)/C=C/C1=CC=C(C(=O)[O-])C=C1)C1CC[NH+](C)CC1	REAL300004641972	0	53	0.0	-74.78	394.82	11.78	-63.00
CC(C)CN(C(=O)C1=CC2=C(N1)C(C(=O)[O-])=CS2)C1CC[NH+](C)CC1	REAL300004641973	0	50	0.0	-71.22	376.04	10.56	-60.66
CC(C)CN(C(=O)C1=CC2=C(C=C(C(=O)[O-])S2)N1)C1CC[NH+](C)CC1	REAL300004641974	0	50	0.0	-75.07	380.74	10.68	-64.39
CC(C)CN(C(=O)C1=CC2=C(N1)C(C(=O)[O-])=CO2)C1CC[NH+](C)CC1	REAL300004641975	0	50	0.0	-72.83	368.78	9.40	-63.43
CC1=C(C(=O)[O-])C=CC=C1C(=O)N(CC(C)C)C1CC[NH+](C)CC1	REAL300004641976	0	52	0.0	-74.44	371.25	10.76	-63.68
CC(C)CN(C(=O)C=CC1=CC=C(C(=O)[O-])N=C1)C1CC[NH+](C)CC1	REAL300004641977	0	52	0.0	-76.70	392.63	10.15	-66.55
CC(C)CN(C(=O)C1=CC(C(=O)[O-])=CS1)C1CC[NH+](C)CC1	REAL300004641978	0	46	0.0	-78.92	343.81	8.95	-69.97
CC(C)CN(C(=O)[C@@H]1[C@H]2CC[C@H](O2)[C@@H]1C(=O)[O-])C1CC[NH+](C)CC1	REAL300004641979	0	54	0.0	-58.24	381.69	8.82	-49.42
CC(C)CN(C(=O)C1=CC=CC2=C(C(=O)[O-])C=CC=C12)C1CC[NH+](C)CC1	REAL300004641980	0	55	0.0	-78.23	400.66	12.33	-65.90
CC(C)CN(C(=O)[C@@]1(C(C)C)C[C@H]1C(=O)[O-])C1CC[NH+](C)CC1	REAL300004641981	0	55	0.0	-64.07	373.72	10.00	-54.07
CC1=CC(C(=O)[O-])=CC=C1CC(=O)N(CC(C)C)C1CC[NH+](C)CC1	REAL300004641982	0	55	0.0	-76.38	401.97	11.70	-64.68
CC(C)CN(C(=O)CC1=CC(C(=O)[O-])=CS1)C1CC[NH+](C)CC1	REAL300004641983	0	49	0.0	-73.84	376.90	10.45	-63.39
CC(C)CN(C(=O)CC1=CC=C(C(=O)[O-])C(F)=C1)C1CC[NH+](C)CC1	REAL300004641984	0	52	0.0	-77.75	389.48	11.33	-66.42
CC(C)CN(C(=O)[C@H]1[C@@H](C(=O)[O-])C1(C)C)C1CC[NH+](C)CC1	REAL300004641985	0	52	0.0	-58.63	361.73	10.33	-48.30
CC(C)CN(C(=O)C1=C2CCCCC2=C(C(=O)[O-])S1)C1CC[NH+](C)CC1	REAL300004641986	0	56	0.0	-75.86	399.34	11.29	-64.57
C[NH+](C)CC1CCCCN1C(=O)C1=CC=CC(OCC(=O)[O-])=C1	REAL300004641987	0	47	0.0	-69.51	348.49	8.96	-60.55
CCOC1=CC(C(=O)N2CCCCC2C[NH+](C)C)=CC=C1OCC(=O)[O-]	REAL300004641988	0	54	0.0	-73.34	397.94	9.59	-63.75
C[NH+](C)CC1CCCCN1C(=O)CCC1=CC=C(C(=O)[O-])C=C1	REAL300004641989	0	49	0.0	-73.00	365.55	10.56	-62.44
C[NH+](C)CC1CCCCN1C(=O)C=CC1=CC=C(C(=O)[O-])C=C1	REAL300004641990	0	47	0.0	-72.05	352.40	10.20	-61.85
C[NH+](C)CC1CCCCN1C(=O)CNS(=O)(=O)C1=CC=C(C(=O)[O-])C=C1	REAL300004641991	0	51	0.0	-71.08	398.20	5.41	-65.67
C[NH+](C)CC1CCCCN1C(=O)C1=CC(C(=O)[O-])=CC([N+](=O)[O-])=C1	REAL300004641992	0	45	0.0	-61.51	346.86	9.45	-52.06
C[NH+](C)CC1CCCCN1C(=O)C1=CC(C(=O)[O-])=CC([N+](=O)[O-])=C1	REAL300004641993	0	45	0.0	-61.51	346.86	9.45	-52.06
CC1=C(C(=O)[O-])C=NN1C1=CC=C(C(=O)N2CCCCC2C[NH+](C)C)C=C1	REAL300004641994	0	53	0.0	-73.42	391.72	10.14	-63.28
C[NH+](C)CC1CCCCN1C(=O)CCC1=CC=CC=C1C(=O)[O-]	REAL300004641995	0	49	0.0	-64.03	354.46	10.05	-53.98
CC1=CC(C(=O)N2CCCCC2C[NH+](C)C)=CC(C)=C1OCC(=O)[O-]	REAL300004641996	0	53	0.0	-71.00	393.50	10.17	-60.83
C[NH+](C)CC1CCCCN1C(=O)CC1=CC=CC(C(=O)[O-])=C1	REAL300004641997	0	46	0.0	-69.63	341.99	9.52	-60.11
C[NH+](C)CC1CCCCN1C(=O)C1=CC=C(C(=O)[O-])C=C1F	REAL300004641998	0	43	0.0	-66.24	329.74	8.79	-57.45
C[NH+](C)CC1CCCCN1C(=O)CC1=CC=C(C(=O)[O-])C=C1	REAL300004641999	0	46	0.0	-73.12	341.94	9.51	-63.61
CC1=NC(C(=O)N2CCCCC2C[NH+](C)C)=CC=C1C(=O)[O-]	REAL300004642000	0	45	0.0	-62.45	328.25	8.10	-54.35
C[NH+](C)CC1CCCCN1C(=O)C1=CC(Br)=CC(C(=O)[O-])=C1	REAL300004642001	0	43	0.0	-65.67	339.95	9.39	-56.28
C[NH+](C)CC1CCCCN1C(=O)C1=CC=CC(CC(=O)[O-])=C1	REAL300004642002	0	46	0.0	-66.83	341.79	9.55	-57.28
CC1=COC(CC(=O)[O-])=C1C(=O)N1CCCCC1C[NH+](C)C	REAL300004642003	0	46	0.0	-64.30	351.58	8.69	-55.61
C[NH+](C)CC1CCCCN1C(=O)CC1CCC(C(=O)[O-])CC1	REAL300004642004	0	52	0.0	-68.58	366.90	10.14	-58.44
C[NH+](C)CC1CCCCN1C(=O)C1=CC=NC2=C(C(=O)[O-])C=NN21	REAL300004642005	0	45	0.0	-79.18	343.33	8.31	-70.87
C[NH+](C)CC1CCCCN1C(=O)C1=C(CC(=O)[O-])C2=CC=CC=C2N1	REAL300004642006	0	50	0.0	-67.74	371.17	10.07	-57.67
C[NH+](C)CC1CCCCN1C(=O)CC1CCCC2=CC=C(C(=O)[O-])C=C21	REAL300004642007	0	56	0.0	-68.42	400.62	12.10	-56.32
C[NH+](C)CC1CCCCN1C(=O)C1=CC=C(C=CC(=O)[O-])O1	REAL300004642008	0	44	0.0	-66.11	338.69	8.75	-57.36
C[NH+](C)CC1CCCCN1C(=O)C1=CC=C(OCC(=O)[O-])C=C1	REAL300004642009	0	47	0.0	-67.76	350.52	9.07	-58.69
C[NH+](C)CC1CCCCN1C(=O)C1=CC=C(CC(=O)[O-])C=C1	REAL300004642010	0	46	0.0	-64.39	338.10	9.39	-55.00
C[NH+](C)CC1CCCCN1C(=O)C1=CC=C(C=CC(=O)[O-])C=C1	REAL300004642011	0	47	0.0	-71.32	351.60	10.07	-61.25
C[NH+](C)CC1CCCCN1C(=O)C=CC1=CC(C(=O)[O-])=CO1	REAL300004642012	0	44	0.0	-68.05	335.30	8.23	-59.82
C[NH+](C)CC1CCCCN1C(=O)COCC1=C(C(=O)[O-])N=CO1	REAL300004642013	0	46	0.0	-71.62	352.25	4.68	-66.94
C[NH+](C)CC1CCCCN1C(=O)C=CC1=CC=C(C(=O)[O-])O1	REAL300004642014	0	44	0.0	-68.53	336.87	8.58	-59.95
CC1=CC=C(C(=O)N2CCCCC2C[NH+](C)C)C=C1C(=O)[O-]	REAL300004642015	0	46	0.0	-70.90	331.15	8.78	-62.12
CC1=NC=C(C(=O)[O-])C=C1C(=O)N1CCCCC1C[NH+](C)C	REAL300004642016	0	45	0.0	-64.78	334.24	7.57	-57.21
C[NH+](C)CC1CCCCN1C(=O)CCCN1C=CC(C(=O)[O-])=N1	REAL300004642017	0	49	0.0	-79.37	371.66	8.73	-70.64
C[NH+](C)CC1CCCCN1C(=O)[C@H]1CC[C@@H](CCC(=O)[O-])O1	REAL300004642018	0	50	0.0	-68.73	359.63	8.68	-60.05
C[NH+](C)CC1CCCCN1C(=O)CC[C@@H]1C[C@H](C(=O)[O-])CO1	REAL300004642019	0	50	0.0	-63.97	359.44	7.66	-56.31
C[NH+](C)CC1CCCCN1C(=O)[C@@H]1C2C=CC(CC2)[C@@H]1C(=O)[O-]	REAL300004642020	0	51	0.0	-51.66	352.37	10.17	-41.49
C[NH+](C)CC1CCCCN1C(=O)C1=C(CC(=O)[O-])C2=CC=CC=C2N1	REAL300004642022	0	50	0.0	-67.74	371.17	10.07	-57.67
C[NH+](C)CC1CCCCN1C(=O)CN1C=C(C(=O)[O-])C2=CC=CC=C21	REAL300004642023	0	50	0.0	-79.71	380.13	11.27	-68.44
CC1=CC=C(C(=O)[O-])C=C1C(=O)N1CCCCC1C[NH+](C)C	REAL300004642024	0	46	0.0	-67.59	336.78	9.14	-58.45
CC1=C(C(=O)[O-])C=NC=C1C(=O)N1CCCCC1C[NH+](C)C	REAL300004642025	0	45	0.0	-65.44	330.03	7.53	-57.91
CC1=CC(C(=O)[O-])=CC=C1C(=O)N1CCCCC1C[NH+](C)C	REAL300004642026	0	46	0.0	-70.62	337.77	9.37	-61.25
C[NH+](C)CC1CCCCN1C(=O)C1=CC=C(C(=O)[O-])C=C1Cl	REAL300004642027	0	43	0.0	-67.34	339.07	9.13	-58.21
C[NH+](C)CC1CCCCN1C(=O)C1CC2(CC(C(=O)[O-])C2)C1	REAL300004642028	0	50	0.0	-68.06	362.46	10.03	-58.03
COC1=CC(C(=O)[O-])=NC(C(=O)N2CCCCC2C[NH+](C)C)=C1	REAL300004642029	0	46	0.0	-60.99	347.30	7.20	-53.79
C[NH+](C)CC1CCCCN1C(=O)C1=CC=C(CCC(=O)[O-])C=C1	REAL300004642030	0	49	0.0	-66.22	362.33	10.37	-55.85
C[NH+](C)CC1CCCCN1C(=O)C1CC2(C1)C(C(=O)[O-])C2(F)F	REAL300004642031	0	47	0.0	-65.03	355.40	9.68	-55.35
CC1=C(C(=O)N2CCCCC2C[NH+](C)C)C=C(C(=O)[O-])S1	REAL300004642032	0	43	0.0	-65.29	327.38	8.47	-56.82
C[NH+](C)CC1CCCCN1C(=O)C1=CC2=C(SC(C(=O)[O-])=C2)S1	REAL300004642033	0	43	0.0	-71.99	348.30	9.26	-62.73
COC1=CC(C(=O)[O-])=C(Cl)C(C(=O)N2CCCCC2C[NH+](C)C)=C1	REAL300004642034	0	47	0.0	-68.50	364.14	8.29	-60.21
C[NH+](C)CC1CCCCN1C(=O)C1=CC2=C(C(=O)[O-])C=CC=C2S1	REAL300004642035	0	46	0.0	-70.04	354.27	10.16	-59.88
C[NH+](C)CC1CCCCN1C(=O)CCC1=CC=CN=C1C(=O)[O-]	REAL300004642036	0	48	0.0	-64.86	350.31	8.27	-56.59
C[NH+](C)CC1CCCCN1C(=O)/C=C/C1=CC=C(C(=O)[O-])C=C1	REAL300004642037	0	47	0.0	-71.78	355.25	10.39	-61.39
C[NH+](C)CC1CCCCN1C(=O)C1=CC2=C(N1)C(C(=O)[O-])=CS2	REAL300004642038	0	44	0.0	-58.47	332.02	8.68	-49.79
C[NH+](C)CC1CCCCN1C(=O)C1=CC2=C(C=C(C(=O)[O-])S2)N1	REAL300004642039	0	44	0.0	-66.56	341.40	8.54	-58.02
C[NH+](C)CC1CCCCN1C(=O)C1=CC2=C(N1)C(C(=O)[O-])=CO2	REAL300004642040	0	44	0.0	-66.26	334.84	7.54	-58.72
CC1=C(C(=O)[O-])C=CC=C1C(=O)N1CCCCC1C[NH+](C)C	REAL300004642041	0	46	0.0	-70.58	334.75	9.38	-61.20
C[NH+](C)CC1CCCCN1C(=O)C=CC1=CC=C(C(=O)[O-])N=C1	REAL300004642042	0	46	0.0	-74.00	350.94	8.60	-65.40
C[NH+](C)CC1CCCCN1C(=O)[C@@H]1[C@H]2CC[C@H](O2)[C@@H]1C(=O)[O-]	REAL300004642043	0	48	0.0	-57.11	337.36	7.58	-49.53
C[NH+](C)CC1CCCCN1C(=O)C1=CC=CC2=C(C(=O)[O-])C=CC=C12	REAL300004642044	0	49	0.0	-75.16	355.99	10.46	-64.70
CC1=CC(C(=O)[O-])=CC=C1CC(=O)N1CCCCC1C[NH+](C)C	REAL300004642045	0	49	0.0	-74.12	363.44	10.35	-63.77
C[NH+](C)CC1CCCCN1C(=O)CC1=CC(C(=O)[O-])=CS1	REAL300004642046	0	43	0.0	-69.35	333.61	8.67	-60.68
C[NH+](C)CC1CCCCN1C(=O)CC1=CC=C(C(=O)[O-])C(F)=C1	REAL300004642047	0	46	0.0	-75.63	351.18	9.90	-65.73
C[NH+](C)CC1CCCCN1C(=O)C1=C2CCCCC2=C(C(=O)[O-])S1	REAL300004642048	0	50	0.0	-69.06	368.83	10.30	-58.76
O=C([O-])C1CCC[N@@H+](CC(=O)N[C@@H]2C3=CC=CC=C3C[C@@H]2O)C1	REAL300004642105	0	45	0.0	-48.32	348.01	5.59	-42.73
O=C([O-])C1CCC[N@H+](CC(=O)N[C@@H]2C3=CC=CC=C3C[C@@H]2O)C1	REAL300004642105	1	45	0.0	-48.43	346.73	5.57	-42.86
CC(C[N@@H+]1CCCC(C)C1)NC(=O)C1=CC=C(C(=O)[O-])C=C1	REAL300004642147	0	46	0.0	-75.68	354.29	9.18	-66.50
CC(C[N@H+]1CCCC(C)C1)NC(=O)C1=CC=C(C(=O)[O-])C=C1	REAL300004642147	1	46	0.0	-75.23	354.19	9.15	-66.08
CC(C[N@@H+]1CCCC(C)C1)NC(=O)C1=CC=CC(OCC(=O)[O-])=C1	REAL300004642148	0	50	0.0	-82.52	385.28	9.42	-73.10
CC(C[N@H+]1CCCC(C)C1)NC(=O)C1=CC=CC(OCC(=O)[O-])=C1	REAL300004642148	1	50	0.0	-82.48	378.72	9.44	-73.04
CC(C[N@@H+]1CCCC(C)C1)NC(=O)C1=CC=CC(C(=O)[O-])=C1	REAL300004642149	0	46	0.0	-85.36	354.20	9.15	-76.21
CC(C[N@H+]1CCCC(C)C1)NC(=O)C1=CC=CC(C(=O)[O-])=C1	REAL300004642149	1	46	0.0	-85.56	347.64	9.18	-76.38
CC(C[N@@H+]1CCCC(C)C1)NC(=O)C1=CC=C(C(=O)[O-])S1	REAL300004642150	0	43	0.0	-65.95	341.76	8.33	-57.62
CC(C[N@H+]1CCCC(C)C1)NC(=O)C1=CC=C(C(=O)[O-])S1	REAL300004642150	1	43	0.0	-65.96	341.75	8.33	-57.63
CC(C[N@@H+]1CCCC(C)C1)NC(=O)C1=CC=CC(C(=O)[O-])=N1	REAL300004642151	0	45	0.0	-56.50	345.71	7.48	-49.02
CC(C[N@H+]1CCCC(C)C1)NC(=O)C1=CC=CC(C(=O)[O-])=N1	REAL300004642151	1	45	0.0	-56.65	345.57	7.45	-49.20
CC(C[N@@H+]1CCCC(C)C1)NC(=O)C1=CC=CC=C1SC(C)C(=O)[O-]	REAL300004642152	0	53	0.0	-82.55	400.02	10.97	-71.58
CC(C[N@H+]1CCCC(C)C1)NC(=O)C1=CC=CC=C1SC(C)C(=O)[O-]	REAL300004642152	1	53	0.0	-83.06	400.29	10.93	-72.13
CCOC1=CC(C(=O)NC(C)C[N@@H+]2CCCC(C)C2)=CC=C1OCC(=O)[O-]	REAL300004642153	0	57	0.0	-81.17	436.35	10.13	-71.04
CCOC1=CC(C(=O)NC(C)C[N@H+]2CCCC(C)C2)=CC=C1OCC(=O)[O-]	REAL300004642153	1	57	0.0	-80.56	429.71	10.14	-70.42
CC(C[N@@H+]1CCCC(C)C1)NC(=O)CCC1=CC=C(C(=O)[O-])C=C1	REAL300004642154	0	52	0.0	-79.20	400.26	10.63	-68.57
CC(C[N@H+]1CCCC(C)C1)NC(=O)CCC1=CC=C(C(=O)[O-])C=C1	REAL300004642154	1	52	0.0	-79.17	400.26	10.63	-68.54
CC(C[N@@H+]1CCCC(C)C1)NC(=O)C1=CC=NC(C(=O)[O-])=C1	REAL300004642155	0	45	0.0	-88.92	350.37	7.41	-81.51
CC(C[N@H+]1CCCC(C)C1)NC(=O)C1=CC=NC(C(=O)[O-])=C1	REAL300004642155	1	45	0.0	-87.79	343.56	7.41	-80.38
CC(C[N@@H+]1CCCC(C)C1)NC(=O)C=CC1=CC=C(C(=O)[O-])C=C1	REAL300004642156	0	50	0.0	-79.31	388.71	10.35	-68.96
CC(C[N@H+]1CCCC(C)C1)NC(=O)C=CC1=CC=C(C(=O)[O-])C=C1	REAL300004642156	1	50	0.0	-79.60	388.88	10.34	-69.26
CC(C[N@@H+]1CCCC(C)C1)NC(=O)CNS(=O)(=O)C1=CC=C(C(=O)[O-])C=C1	REAL300004642157	0	54	0.0	-78.93	433.00	5.56	-73.37
CC(C[N@H+]1CCCC(C)C1)NC(=O)CNS(=O)(=O)C1=CC=C(C(=O)[O-])C=C1	REAL300004642157	1	54	0.0	-78.70	432.91	5.53	-73.17
CC(C[N@@H+]1CCCC(C)C1)NC(=O)C1=CC(C(=O)[O-])=CC([N+](=O)[O-])=C1	REAL300004642158	0	48	0.0	-59.99	382.45	9.84	-50.15
CC(C[N@H+]1CCCC(C)C1)NC(=O)C1=CC(C(=O)[O-])=CC([N+](=O)[O-])=C1	REAL300004642158	1	48	0.0	-59.84	375.63	9.84	-50.00
CC(C[N@@H+]1CCCC(C)C1)NC(=O)C1=CC(C(=O)[O-])=CC([N+](=O)[O-])=C1	REAL300004642159	0	48	0.0	-59.99	382.45	9.84	-50.15
CC(C[N@H+]1CCCC(C)C1)NC(=O)C1=CC(C(=O)[O-])=CC([N+](=O)[O-])=C1	REAL300004642159	1	48	0.0	-59.84	375.63	9.84	-50.00
CC1=C(C(=O)[O-])C=NN1C1=CC=C(C(=O)NC(C)C[N@@H+]2CCCC(C)C2)C=C1	REAL300004642160	0	56	0.0	-82.42	429.19	10.71	-71.71
CC1=C(C(=O)[O-])C=NN1C1=CC=C(C(=O)NC(C)C[N@H+]2CCCC(C)C2)C=C1	REAL300004642160	1	56	0.0	-81.08	430.83	10.74	-70.34
CC(C[N@@H+]1CCCC(C)C1)NC(=O)C1=CC(C(=O)[O-])=NN1C1=CC=CC=C1	REAL300004642161	0	53	0.0	-75.04	403.91	9.81	-65.23
CC(C[N@H+]1CCCC(C)C1)NC(=O)C1=CC(C(=O)[O-])=NN1C1=CC=CC=C1	REAL300004642161	1	53	0.0	-72.90	405.82	10.22	-62.68
CC(C[N@@H+]1CCCC(C)C1)NC(=O)CCC1=CC=CC=C1C(=O)[O-]	REAL300004642162	0	52	0.0	-64.03	391.98	10.42	-53.61
CC(C[N@H+]1CCCC(C)C1)NC(=O)CCC1=CC=CC=C1C(=O)[O-]	REAL300004642162	1	52	0.0	-63.13	391.63	10.37	-52.76
CC1=CC(C(=O)NC(C)C[N@@H+]2CCCC(C)C2)=CC(C)=C1OCC(=O)[O-]	REAL300004642163	0	56	0.0	-78.28	429.40	11.01	-67.27
CC1=CC(C(=O)NC(C)C[N@H+]2CCCC(C)C2)=CC(C)=C1OCC(=O)[O-]	REAL300004642163	1	56	0.0	-78.06	429.30	10.98	-67.08
CC(C[N@@H+]1CCCC(C)C1)NC(=O)CC1=CC=CC(C(=O)[O-])=C1	REAL300004642164	0	49	0.0	-86.22	378.87	9.81	-76.41
CC(C[N@H+]1CCCC(C)C1)NC(=O)CC1=CC=CC(C(=O)[O-])=C1	REAL300004642164	1	49	0.0	-82.00	378.65	9.80	-72.20
CC(C[N@@H+]1CCCC(C)C1)NC(=O)C1CCCC(C(=O)[O-])C1	REAL300004642165	0	52	0.0	-85.47	373.89	9.25	-76.22
CC(C[N@H+]1CCCC(C)C1)NC(=O)C1CCCC(C(=O)[O-])C1	REAL300004642165	1	52	0.0	-82.98	366.71	9.23	-73.75
CC(C[N@@H+]1CCCC(C)C1)NC(=O)C1=CC=C(C(=O)[O-])N=C1	REAL300004642166	0	45	0.0	-74.59	350.07	7.37	-67.22
CC(C[N@H+]1CCCC(C)C1)NC(=O)C1=CC=C(C(=O)[O-])N=C1	REAL300004642166	1	45	0.0	-74.36	343.34	7.39	-66.97
CC(C[N@@H+]1CCCC(C)C1)NC(=O)C1=CC=C(C(=O)[O-])C=N1	REAL300004642167	0	45	0.0	-62.92	351.59	7.41	-55.51
CC(C[N@H+]1CCCC(C)C1)NC(=O)C1=CC=C(C(=O)[O-])C=N1	REAL300004642167	1	45	0.0	-63.16	344.97	7.45	-55.71
CC(C[N@@H+]1CCCC(C)C1)NC(=O)C1=CC=C(C(=O)[O-])C=C1F	REAL300004642168	0	46	0.0	-75.92	352.07	9.24	-66.68
CC(C[N@H+]1CCCC(C)C1)NC(=O)C1=CC=C(C(=O)[O-])C=C1F	REAL300004642168	1	46	0.0	-75.62	351.98	9.24	-66.38
CC(C[N@@H+]1CCCC(C)C1)NC(=O)C1=CN=C(C(=O)[O-])C=N1	REAL300004642169	0	44	0.0	-66.05	347.18	5.55	-60.50
CC(C[N@H+]1CCCC(C)C1)NC(=O)C1=CN=C(C(=O)[O-])C=N1	REAL300004642169	1	44	0.0	-66.33	340.55	5.59	-60.74
CC(C[N@@H+]1CCCC(C)C1)NC(=O)[C@H]1CC[C@H](C(=O)[O-])CC1	REAL300004642170	0	52	0.0	-75.13	380.40	9.41	-65.72
CC(C[N@H+]1CCCC(C)C1)NC(=O)[C@H]1CC[C@H](C(=O)[O-])CC1	REAL300004642170	1	52	0.0	-73.48	372.27	9.38	-64.10
CC(C[N@@H+]1CCCC(C)C1)NC(=O)C1CCC(C(=O)[O-])CC1	REAL300004642171	0	52	0.0	-80.10	372.47	9.21	-70.89
CC(C[N@H+]1CCCC(C)C1)NC(=O)C1CCC(C(=O)[O-])CC1	REAL300004642171	1	52	0.0	-80.54	372.64	9.22	-71.32
CC(C[N@@H+]1CCCC(C)C1)NC(=O)CC1=CC=C(C(=O)[O-])C=C1	REAL300004642172	0	49	0.0	-87.12	378.85	9.82	-77.30
CC(C[N@H+]1CCCC(C)C1)NC(=O)CC1=CC=C(C(=O)[O-])C=C1	REAL300004642172	1	49	0.0	-87.12	378.87	9.82	-77.30
CC(C[N@@H+]1CCCC(C)C1)NC(=O)CN1C=C(C(=O)[O-])N=N1	REAL300004642173	0	45	0.0	-87.58	356.04	5.81	-81.77
CC(C[N@H+]1CCCC(C)C1)NC(=O)CN1C=C(C(=O)[O-])N=N1	REAL300004642173	1	45	0.0	-88.35	356.02	5.81	-82.54
CC1=NC(C(=O)NC(C)C[N@@H+]2CCCC(C)C2)=CC=C1C(=O)[O-]	REAL300004642174	0	48	0.0	-63.26	367.87	7.94	-55.32
CC1=NC(C(=O)NC(C)C[N@H+]2CCCC(C)C2)=CC=C1C(=O)[O-]	REAL300004642174	1	48	0.0	-65.12	364.79	8.07	-57.05
CC(C[N@@H+]1CCCC(C)C1)NC(=O)C1=CC(Br)=CC(C(=O)[O-])=C1	REAL300004642175	0	46	0.0	-78.23	375.59	9.78	-68.45
CC(C[N@H+]1CCCC(C)C1)NC(=O)C1=CC(Br)=CC(C(=O)[O-])=C1	REAL300004642175	1	46	0.0	-77.35	368.75	9.78	-67.57
CC(C[N@@H+]1CCCC(C)C1)NC(=O)C1=CC=C(C(=O)[O-])C=C1	REAL300004642176	0	46	0.0	-75.68	354.29	9.18	-66.50
CC(C[N@H+]1CCCC(C)C1)NC(=O)C1=CC=C(C(=O)[O-])C=C1	REAL300004642176	1	46	0.0	-75.23	354.19	9.15	-66.08
CC(C[N@@H+]1CCCC(C)C1)NC(=O)C1=CC=CC(CC(=O)[O-])=C1	REAL300004642177	0	49	0.0	-77.74	376.50	9.94	-67.80
CC(C[N@H+]1CCCC(C)C1)NC(=O)C1=CC=CC(CC(=O)[O-])=C1	REAL300004642177	1	49	0.0	-78.71	369.79	9.96	-68.75
CC(C[N@@H+]1CCCC(C)C1)NC(=O)C1=CC=CC=C1C1=CC=CC=C1C(=O)[O-]	REAL300004642178	0	56	0.0	-65.41	411.77	12.49	-52.92
CC(C[N@H+]1CCCC(C)C1)NC(=O)C1=CC=CC=C1C1=CC=CC=C1C(=O)[O-]	REAL300004642178	1	56	0.0	-64.43	413.50	12.55	-51.88
CC(C[N@@H+]1CCCC(C)C1)NC(=O)C1=C(CC(=O)[O-])OC=C1	REAL300004642179	0	46	0.0	-74.79	350.00	8.09	-66.70
CC(C[N@H+]1CCCC(C)C1)NC(=O)C1=C(CC(=O)[O-])OC=C1	REAL300004642179	1	46	0.0	-73.38	349.91	8.08	-65.30
CC1=COC(CC(=O)[O-])=C1C(=O)NC(C)C[N@@H+]1CCCC(C)C1	REAL300004642180	0	49	0.0	-56.81	383.49	8.69	-48.12
CC1=COC(CC(=O)[O-])=C1C(=O)NC(C)C[N@H+]1CCCC(C)C1	REAL300004642180	1	49	0.0	-57.00	383.63	8.72	-48.28
CC(C[N@@H+]1CCCC(C)C1)NC(=O)C1=CC(C(=O)[O-])=CC=N1	REAL300004642181	0	45	0.0	-71.26	345.20	7.49	-63.77
CC(C[N@H+]1CCCC(C)C1)NC(=O)C1=CC(C(=O)[O-])=CC=N1	REAL300004642181	1	45	0.0	-71.44	345.16	7.47	-63.97
CC(C[N@@H+]1CCCC(C)C1)NC(=O)CC1CCC(C(=O)[O-])CC1	REAL300004642182	0	55	0.0	-65.46	390.65	9.83	-55.63
CC(C[N@H+]1CCCC(C)C1)NC(=O)CC1CCC(C(=O)[O-])CC1	REAL300004642182	1	55	0.0	-66.65	390.44	9.81	-56.84
CC(C[N@@H+]1CCCC(C)C1)NC(=O)C12CCC(C(=O)[O-])(CC1)C2	REAL300004642183	0	53	0.0	-84.07	381.65	9.56	-74.51
CC(C[N@H+]1CCCC(C)C1)NC(=O)C12CCC(C(=O)[O-])(CC1)C2	REAL300004642183	1	53	0.0	-84.11	381.59	9.57	-74.54
CC(C[N@@H+]1CCCC(C)C1)NC(=O)C12CCC(C(=O)[O-])(CC1)CC2	REAL300004642184	0	56	0.0	-77.97	397.75	10.05	-67.92
CC(C[N@H+]1CCCC(C)C1)NC(=O)C12CCC(C(=O)[O-])(CC1)CC2	REAL300004642184	1	56	0.0	-77.33	391.02	10.08	-67.25
CC(C[N@@H+]1CCCC(C)C1)NC(=O)C1=CC=NC2=C(C(=O)[O-])C=NN21	REAL300004642185	0	48	0.0	-72.56	369.42	8.49	-64.07
CC(C[N@H+]1CCCC(C)C1)NC(=O)C1=CC=NC2=C(C(=O)[O-])C=NN21	REAL300004642185	1	48	0.0	-72.58	369.43	8.50	-64.08
CC(C[N@@H+]1CCCC(C)C1)NC(=O)C1=C(CC(=O)[O-])C2=CC=CC=C2N1	REAL300004642186	0	53	0.0	-80.58	399.70	9.89	-70.69
CC(C[N@H+]1CCCC(C)C1)NC(=O)C1=C(CC(=O)[O-])C2=CC=CC=C2N1	REAL300004642186	1	53	0.0	-79.20	399.61	9.89	-69.31
CC(C[N@@H+]1CCCC(C)C1)NC(=O)CC1CCCC2=CC=C(C(=O)[O-])C=C21	REAL300004642187	0	59	0.0	-73.21	426.63	12.09	-61.12
CC(C[N@H+]1CCCC(C)C1)NC(=O)CC1CCCC2=CC=C(C(=O)[O-])C=C21	REAL300004642187	1	59	0.0	-73.16	426.55	12.11	-61.05
CC1=C(C(=O)NC(C)C[N@@H+]2CCCC(C)C2)C=C(C(=O)[O-])O1	REAL300004642188	0	46	0.0	-65.08	350.68	8.34	-56.74
CC1=C(C(=O)NC(C)C[N@H+]2CCCC(C)C2)C=C(C(=O)[O-])O1	REAL300004642188	1	46	0.0	-65.13	350.59	8.33	-56.80
CC1=C(C(=O)[O-])OC(C(=O)NC(C)C[N@@H+]2CCCC(C)C2)=C1	REAL300004642189	0	46	0.0	-59.62	358.53	8.12	-51.50
CC1=C(C(=O)[O-])OC(C(=O)NC(C)C[N@H+]2CCCC(C)C2)=C1	REAL300004642189	1	46	0.0	-59.89	351.92	8.16	-51.73
CC(C[N@@H+]1CCCC(C)C1)NC(=O)CN1C=C(C(=O)[O-])C=N1	REAL300004642190	0	46	0.0	-83.44	360.91	7.30	-76.14
CC(C[N@H+]1CCCC(C)C1)NC(=O)CN1C=C(C(=O)[O-])C=N1	REAL300004642190	1	46	0.0	-83.72	360.94	7.30	-76.42
CC(C[N@@H+]1CCCC(C)C1)NC(=O)C1=CC=C(C=CC(=O)[O-])O1	REAL300004642191	0	47	0.0	-64.22	373.75	8.73	-55.49
CC(C[N@H+]1CCCC(C)C1)NC(=O)C1=CC=C(C=CC(=O)[O-])O1	REAL300004642191	1	47	0.0	-64.15	367.12	8.76	-55.39
CC(C[N@@H+]1CCCC(C)C1)NC(=O)C1(C(=O)[O-])CC2(CCC2)C1	REAL300004642192	0	53	0.0	-52.93	377.42	9.84	-43.09
CC(C[N@H+]1CCCC(C)C1)NC(=O)C1(C(=O)[O-])CC2(CCC2)C1	REAL300004642192	1	53	0.0	-52.28	378.39	9.88	-42.40
CC(C[N@@H+]1CCCC(C)C1)NC(=O)C1=CC=C(OCC(=O)[O-])C=C1	REAL300004642193	0	50	0.0	-75.13	385.20	9.44	-65.69
CC(C[N@H+]1CCCC(C)C1)NC(=O)C1=CC=C(OCC(=O)[O-])C=C1	REAL300004642193	1	50	0.0	-75.16	385.20	9.44	-65.72
CC(C[N@@H+]1CCCC(C)C1)NC(=O)C1CC(C(=O)[O-])=NN1C1=CC=CC=C1	REAL300004642194	0	55	0.0	-86.53	415.78	9.74	-76.79
CC(C[N@H+]1CCCC(C)C1)NC(=O)C1CC(C(=O)[O-])=NN1C1=CC=CC=C1	REAL300004642194	1	55	0.0	-79.76	415.82	9.75	-70.01
CC(C[N@@H+]1CCCC(C)C1)NC(=O)CCSCC(=O)[O-]	REAL300004642195	0	46	0.0	-71.44	364.02	8.33	-63.11
CC(C[N@H+]1CCCC(C)C1)NC(=O)CCSCC(=O)[O-]	REAL300004642195	1	46	0.0	-71.45	364.03	8.33	-63.12
CC(C[N@@H+]1CCCC(C)C1)NC(=O)C1=CC=C(C(=O)[O-])C=N1	REAL300004642196	0	45	0.0	-62.92	351.59	7.41	-55.51
CC(C[N@H+]1CCCC(C)C1)NC(=O)C1=CC=C(C(=O)[O-])C=N1	REAL300004642196	1	45	0.0	-63.16	344.97	7.45	-55.71
CC(C[N@@H+]1CCCC(C)C1)NC(=O)C1=CC(C(=O)[O-])=NN1C	REAL300004642197	0	46	0.0	-71.43	349.53	6.84	-64.59
CC(C[N@H+]1CCCC(C)C1)NC(=O)C1=CC(C(=O)[O-])=NN1C	REAL300004642197	1	46	0.0	-70.86	349.86	6.83	-64.03
CC(C[N@@H+]1CCCC(C)C1)NC(=O)[C@H]1C[C@@H](C)[C@H](C(=O)[O-])O1	REAL300004642198	0	50	0.0	-82.04	376.52	8.65	-73.39
CC(C[N@H+]1CCCC(C)C1)NC(=O)[C@H]1C[C@@H](C)[C@H](C(=O)[O-])O1	REAL300004642198	1	50	0.0	-77.81	376.46	8.64	-69.17
CC(C[N@@H+]1CCCC(C)C1)NC(=O)C1=CC=C(CC(=O)[O-])C=C1	REAL300004642199	0	49	0.0	-71.07	376.48	9.96	-61.11
CC(C[N@H+]1CCCC(C)C1)NC(=O)C1=CC=C(CC(=O)[O-])C=C1	REAL300004642199	1	49	0.0	-70.63	376.38	9.92	-60.71
CC(C[N@@H+]1CCCC(C)C1)NC(=O)C1=CC=C(C=CC(=O)[O-])C=C1	REAL300004642200	0	50	0.0	-77.01	386.27	10.43	-66.58
CC(C[N@H+]1CCCC(C)C1)NC(=O)C1=CC=C(C=CC(=O)[O-])C=C1	REAL300004642200	1	50	0.0	-77.04	386.27	10.44	-66.60
CC(C[N@@H+]1CCCC(C)C1)NC(=O)C=CC1=CC(C(=O)[O-])=CO1	REAL300004642201	0	47	0.0	-75.32	373.37	8.63	-66.69
CC(C[N@H+]1CCCC(C)C1)NC(=O)C=CC1=CC(C(=O)[O-])=CO1	REAL300004642201	1	47	0.0	-74.77	366.54	8.63	-66.14
CC(C[N@@H+]1CCCC(C)C1)NC(=O)C1=CC=CC=C1CCC(=O)[O-]	REAL300004642202	0	52	0.0	-78.90	382.25	10.70	-68.20
CC(C[N@H+]1CCCC(C)C1)NC(=O)C1=CC=CC=C1CCC(=O)[O-]	REAL300004642202	1	52	0.0	-79.49	382.46	10.72	-68.77
CC(C[N@@H+]1CCCC(C)C1)NC(=O)COCC1=C(C(=O)[O-])N=CO1	REAL300004642203	0	49	0.0	-81.25	387.06	4.90	-76.35
CC(C[N@H+]1CCCC(C)C1)NC(=O)COCC1=C(C(=O)[O-])N=CO1	REAL300004642203	1	49	0.0	-80.32	386.96	4.88	-75.44
CC(C[N@@H+]1CCCC(C)C1)NC(=O)C=CC1=CC=C(C(=O)[O-])O1	REAL300004642204	0	47	0.0	-69.33	374.90	8.98	-60.35
CC(C[N@H+]1CCCC(C)C1)NC(=O)C=CC1=CC=C(C(=O)[O-])O1	REAL300004642204	1	47	0.0	-69.21	368.24	8.99	-60.22
CC1=CC=C(C(=O)NC(C)C[N@@H+]2CCCC(C)C2)C=C1C(=O)[O-]	REAL300004642205	0	49	0.0	-84.59	370.18	9.68	-74.91
CC1=CC=C(C(=O)NC(C)C[N@H+]2CCCC(C)C2)C=C1C(=O)[O-]	REAL300004642205	1	49	0.0	-84.56	370.16	9.68	-74.88
CC(C[N@@H+]1CCCC(C)C1)NC(=O)C1=CN=CC(C(=O)[O-])=C1	REAL300004642206	0	45	0.0	-77.16	349.36	7.35	-69.81
CC(C[N@H+]1CCCC(C)C1)NC(=O)C1=CN=CC(C(=O)[O-])=C1	REAL300004642206	1	45	0.0	-77.26	342.80	7.37	-69.89
CC1=NC=C(C(=O)[O-])C=C1C(=O)NC(C)C[N@@H+]1CCCC(C)C1	REAL300004642207	0	48	0.0	-58.84	358.97	8.08	-50.76
CC1=NC=C(C(=O)[O-])C=C1C(=O)NC(C)C[N@H+]1CCCC(C)C1	REAL300004642207	1	48	0.0	-58.98	358.92	8.04	-50.94
CC(C[N@@H+]1CCCC(C)C1)NC(=O)CN1C=CC(C(=O)[O-])=N1	REAL300004642208	0	46	0.0	-91.92	360.29	7.31	-84.61
CC(C[N@H+]1CCCC(C)C1)NC(=O)CN1C=CC(C(=O)[O-])=N1	REAL300004642208	1	46	0.0	-96.23	360.28	7.31	-88.92
CC(C[N@@H+]1CCCC(C)C1)NC(=O)CCCN1C=CC(C(=O)[O-])=N1	REAL300004642209	0	52	0.0	-92.52	403.88	8.68	-83.84
CC(C[N@H+]1CCCC(C)C1)NC(=O)CCCN1C=CC(C(=O)[O-])=N1	REAL300004642209	1	52	0.0	-95.14	403.88	8.68	-86.46
CC(C[N@@H+]1CCCC(C)C1)NC(=O)[C@H]1CC[C@@H](CCC(=O)[O-])O1	REAL300004642210	0	53	0.0	-82.56	391.27	9.12	-73.44
CC(C[N@H+]1CCCC(C)C1)NC(=O)[C@H]1CC[C@@H](CCC(=O)[O-])O1	REAL300004642210	1	53	0.0	-84.20	397.54	9.04	-75.16
CC(C[N@@H+]1CCCC(C)C1)NC(=O)CC[C@@H]1C[C@H](C(=O)[O-])CO1	REAL300004642211	0	53	0.0	-73.15	397.03	7.95	-65.20
CC(C[N@H+]1CCCC(C)C1)NC(=O)CC[C@@H]1C[C@H](C(=O)[O-])CO1	REAL300004642211	1	53	0.0	-75.44	397.01	7.94	-67.50
CC1=C(C(=O)NC(C)C[N@@H+]2CCCC(C)C2)OC(C(=O)[O-])=C1	REAL300004642212	0	46	0.0	-59.61	358.44	8.22	-51.39
CC1=C(C(=O)NC(C)C[N@H+]2CCCC(C)C2)OC(C(=O)[O-])=C1	REAL300004642212	1	46	0.0	-60.04	351.80	8.26	-51.78
CC(C[N@@H+]1CCCC(C)C1)NC(=O)[C@@H]1C2C=CC(CC2)[C@@H]1C(=O)[O-]	REAL300004642213	0	54	0.0	-56.01	373.95	10.23	-45.78
CC(C[N@H+]1CCCC(C)C1)NC(=O)[C@@H]1C2C=CC(CC2)[C@@H]1C(=O)[O-]	REAL300004642213	1	54	0.0	-63.27	378.98	10.32	-52.95
CC(C[N@@H+]1CCCC(C)C1)NC(=O)[C@H]1CCCC[C@H]1C(=O)[O-]	REAL300004642214	0	52	0.0	-78.39	363.47	9.70	-68.69
CC(C[N@H+]1CCCC(C)C1)NC(=O)[C@H]1CCCC[C@H]1C(=O)[O-]	REAL300004642214	1	52	0.0	-71.10	361.74	9.70	-61.40
CC(C[N@@H+]1CCCC(C)C1)NC(=O)CN1CCCC(C(=O)[O-])C1	REAL300004642215	1	54	0.0	-74.34	394.99	7.25	-67.09
CC(C[N@H+]1CCCC(C)C1)NC(=O)CN1CCCC(C(=O)[O-])C1	REAL300004642215	1	54	0.0	-75.00	388.88	6.83	-68.17
CC(C[N@@H+]1CCCC(C)C1)NC(=O)C1(C(=O)[O-])CC1C1=CC=CC=C1	REAL300004642216	0	53	0.0	-50.00	396.60	11.04	-38.96
CC(C[N@H+]1CCCC(C)C1)NC(=O)C1(C(=O)[O-])CC1C1=CC=CC=C1	REAL300004642216	1	53	0.0	-50.92	388.19	11.29	-39.63
CC(C[N@@H+]1CCCC(C)C1)NC(=O)C1=C(CC(=O)[O-])C2=CC=CC=C2N1	REAL300004642217	0	53	0.0	-80.58	399.70	9.89	-70.69
CC(C[N@H+]1CCCC(C)C1)NC(=O)C1=C(CC(=O)[O-])C2=CC=CC=C2N1	REAL300004642217	1	53	0.0	-79.20	399.61	9.89	-69.31
CC(C[N@@H+]1CCCC(C)C1)NC(=O)CN1C=C(C(=O)[O-])C2=CC=CC=C21	REAL300004642218	0	53	0.0	-93.24	412.22	11.27	-81.97
CC(C[N@H+]1CCCC(C)C1)NC(=O)CN1C=C(C(=O)[O-])C2=CC=CC=C21	REAL300004642218	1	53	0.0	-94.59	412.00	11.26	-83.33
CC(C[N@@H+]1CCCC(C)C1)NC(=O)C1CC2(CC2C(=O)[O-])C1	REAL300004642219	0	50	0.0	-82.31	377.97	9.55	-72.76
CC(C[N@H+]1CCCC(C)C1)NC(=O)C1CC2(CC2C(=O)[O-])C1	REAL300004642219	1	50	0.0	-63.50	376.61	9.50	-54.00
CC(C)[C@@]1(C(=O)[O-])C[C@@H]1C(=O)NC(C)C[N@@H+]1CCCC(C)C1	REAL300004642220	0	52	0.0	-66.78	380.70	10.22	-56.56
CC(C)[C@@]1(C(=O)[O-])C[C@@H]1C(=O)NC(C)C[N@H+]1CCCC(C)C1	REAL300004642220	1	52	0.0	-78.66	384.05	10.34	-68.32
CC1=CC=C(C(=O)[O-])C=C1C(=O)NC(C)C[N@@H+]1CCCC(C)C1	REAL300004642221	0	49	0.0	-59.77	363.70	9.83	-49.94
CC1=CC=C(C(=O)[O-])C=C1C(=O)NC(C)C[N@H+]1CCCC(C)C1	REAL300004642221	1	49	0.0	-59.41	363.49	9.86	-49.55
CC(C[N@@H+]1CCCC(C)C1)NC(=O)C1=C(C(=O)[O-])SC=C1	REAL300004642222	0	43	0.0	-73.24	336.83	9.02	-64.22
CC(C[N@H+]1CCCC(C)C1)NC(=O)C1=C(C(=O)[O-])SC=C1	REAL300004642222	1	43	0.0	-71.56	337.19	8.98	-62.58
CC1=C(C(=O)[O-])C=NC=C1C(=O)NC(C)C[N@@H+]1CCCC(C)C1	REAL300004642223	0	48	0.0	-74.68	353.14	7.94	-66.74
CC1=C(C(=O)[O-])C=NC=C1C(=O)NC(C)C[N@H+]1CCCC(C)C1	REAL300004642223	1	48	0.0	-75.46	352.91	7.90	-67.56
CC1=CC(C(=O)[O-])=CC=C1C(=O)NC(C)C[N@@H+]1CCCC(C)C1	REAL300004642224	0	49	0.0	-75.04	363.72	9.84	-65.20
CC1=CC(C(=O)[O-])=CC=C1C(=O)NC(C)C[N@H+]1CCCC(C)C1	REAL300004642224	1	49	0.0	-75.23	363.48	9.85	-65.38
CC(C[N@@H+]1CCCC(C)C1)NC(=O)C1=CC=C(C(=O)[O-])C=C1Cl	REAL300004642225	0	46	0.0	-74.30	360.03	9.68	-64.62
CC(C[N@H+]1CCCC(C)C1)NC(=O)C1=CC=C(C(=O)[O-])C=C1Cl	REAL300004642225	1	46	0.0	-73.98	359.94	9.68	-64.30
CC(C[N@@H+]1CCCC(C)C1)NC(=O)C1CC2(CC(C(=O)[O-])C2)C1	REAL300004642226	0	53	0.0	-77.64	395.27	10.03	-67.61
CC(C[N@H+]1CCCC(C)C1)NC(=O)C1CC2(CC(C(=O)[O-])C2)C1	REAL300004642226	1	53	0.0	-76.03	394.84	9.99	-66.04
COC1=CC(C(=O)[O-])=NC(C(=O)NC(C)C[N@@H+]2CCCC(C)C2)=C1	REAL300004642227	0	49	0.0	-55.09	375.40	6.77	-48.32
COC1=CC(C(=O)[O-])=NC(C(=O)NC(C)C[N@H+]2CCCC(C)C2)=C1	REAL300004642227	1	49	0.0	-55.15	375.31	6.77	-48.38
CC(C[N@@H+]1CCCC(C)C1)NC(=O)C1=CC=C(C(=O)[O-])N1C	REAL300004642228	0	47	0.0	-75.12	350.01	8.37	-66.75
CC(C[N@H+]1CCCC(C)C1)NC(=O)C1=CC=C(C(=O)[O-])N1C	REAL300004642228	1	47	0.0	-75.48	350.10	8.37	-67.11
CC(C[N@@H+]1CCCC(C)C1)NC(=O)C1=CC=C(CCC(=O)[O-])C=C1	REAL300004642229	0	52	0.0	-74.79	397.86	10.75	-64.04
CC(C[N@H+]1CCCC(C)C1)NC(=O)C1=CC=C(CCC(=O)[O-])C=C1	REAL300004642229	1	52	0.0	-74.38	397.78	10.73	-63.65
CC1=NNC(C(=O)NC(C)C[N@@H+]2CCCC(C)C2)=C1C(=O)[O-]	REAL300004642230	0	46	0.0	-76.35	343.08	7.00	-69.35
CC1=NNC(C(=O)NC(C)C[N@H+]2CCCC(C)C2)=C1C(=O)[O-]	REAL300004642230	1	46	0.0	-75.71	342.99	7.00	-68.71
CC(C[N@@H+]1CCCC(C)C1)NC(=O)C1CC2(C1)C(C(=O)[O-])C2(F)F	REAL300004642231	0	50	0.0	-82.01	387.98	9.65	-72.36
CC(C[N@H+]1CCCC(C)C1)NC(=O)C1CC2(C1)C(C(=O)[O-])C2(F)F	REAL300004642231	1	50	0.0	-62.16	387.56	9.59	-52.57
CC(C[N@@H+]1CCCC(C)C1)NC(=O)C1=CSC(C(=O)[O-])=N1	REAL300004642232	0	42	0.0	-54.59	343.87	6.30	-48.29
CC(C[N@H+]1CCCC(C)C1)NC(=O)C1=CSC(C(=O)[O-])=N1	REAL300004642232	1	42	0.0	-55.05	337.23	6.32	-48.73
CC1=C(C(=O)NC(C)C[N@@H+]2CCCC(C)C2)C=C(C(=O)[O-])S1	REAL300004642233	0	46	0.0	-61.32	356.73	9.01	-52.31
CC1=C(C(=O)NC(C)C[N@H+]2CCCC(C)C2)C=C(C(=O)[O-])S1	REAL300004642233	1	46	0.0	-61.30	356.70	9.01	-52.29
CC(C[N@@H+]1CCCC(C)C1)NC(=O)C1=CC2=C(SC(C(=O)[O-])=C2)S1	REAL300004642234	0	46	0.0	-76.09	377.36	9.77	-66.32
CC(C[N@H+]1CCCC(C)C1)NC(=O)C1=CC2=C(SC(C(=O)[O-])=C2)S1	REAL300004642234	1	46	0.0	-76.05	377.38	9.77	-66.28
COC1=CC(C(=O)[O-])=C(Cl)C(C(=O)NC(C)C[N@@H+]2CCCC(C)C2)=C1	REAL300004642235	0	50	0.0	-77.52	385.17	8.86	-68.66
COC1=CC(C(=O)[O-])=C(Cl)C(C(=O)NC(C)C[N@H+]2CCCC(C)C2)=C1	REAL300004642235	1	50	0.0	-78.04	385.28	8.86	-69.18
CC1=C(C(=O)[O-])C=CC(F)=C1C(=O)NC(C)C[N@@H+]1CCCC(C)C1	REAL300004642236	0	49	0.0	-64.71	382.24	9.55	-55.16
CC1=C(C(=O)[O-])C=CC(F)=C1C(=O)NC(C)C[N@H+]1CCCC(C)C1	REAL300004642236	1	49	0.0	-65.27	382.38	9.54	-55.73
CC(C[N@@H+]1CCCC(C)C1)NC(=O)C1=CC2=C(C(=O)[O-])C=CC=C2S1	REAL300004642237	0	49	0.0	-82.38	382.72	10.45	-71.93
CC(C[N@H+]1CCCC(C)C1)NC(=O)C1=CC2=C(C(=O)[O-])C=CC=C2S1	REAL300004642237	1	49	0.0	-82.37	382.73	10.45	-71.92
CC(C[N@@H+]1CCCC(C)C1)NC(=O)CCC1=CC=CN=C1C(=O)[O-]	REAL300004642238	0	51	0.0	-68.35	387.82	8.60	-59.75
CC(C[N@H+]1CCCC(C)C1)NC(=O)CCC1=CC=CN=C1C(=O)[O-]	REAL300004642238	1	51	0.0	-76.06	387.83	8.60	-67.46
CC(C[N@@H+]1CCCC(C)C1)NC(=O)C12CC(C(=O)[O-])(C1)CO2	REAL300004642239	0	48	0.0	-66.99	364.13	6.75	-60.24
CC(C[N@H+]1CCCC(C)C1)NC(=O)C12CC(C(=O)[O-])(C1)CO2	REAL300004642239	1	48	0.0	-66.86	357.53	6.73	-60.13
CC(C[N@@H+]1CCCC(C)C1)NC(=O)/C=C/C1=CC=C(C(=O)[O-])C=C1	REAL300004642240	0	50	0.0	-79.31	388.71	10.34	-68.97
CC(C[N@H+]1CCCC(C)C1)NC(=O)/C=C/C1=CC=C(C(=O)[O-])C=C1	REAL300004642240	1	50	0.0	-79.12	382.16	10.37	-68.75
CC(C[N@@H+]1CCCC(C)C1)NC(=O)C1(C(=O)[O-])CC2(CCC2)C1	REAL300004642241	0	53	0.0	-52.93	377.42	9.84	-43.09
CC(C[N@H+]1CCCC(C)C1)NC(=O)C1(C(=O)[O-])CC2(CCC2)C1	REAL300004642241	1	53	0.0	-52.28	378.39	9.88	-42.40
CC(C[N@@H+]1CCCC(C)C1)NC(=O)C1=C(C(=O)[O-])C=NN1C	REAL300004642242	0	46	0.0	-81.39	340.33	7.60	-73.79
CC(C[N@H+]1CCCC(C)C1)NC(=O)C1=C(C(=O)[O-])C=NN1C	REAL300004642242	1	46	0.0	-72.22	353.46	6.59	-65.63
CC(C[N@@H+]1CCCC(C)C1)NC(=O)C1=CC2=C(N1)C(C(=O)[O-])=CS2	REAL300004642243	0	47	0.0	-62.63	372.72	8.19	-54.44
CC(C[N@H+]1CCCC(C)C1)NC(=O)C1=CC2=C(N1)C(C(=O)[O-])=CS2	REAL300004642243	1	47	0.0	-62.75	372.63	8.18	-54.57
CC(C[N@@H+]1CCCC(C)C1)NC(=O)C1=CC2=C(C=C(C(=O)[O-])S2)N1	REAL300004642244	0	47	0.0	-76.89	372.90	8.33	-68.56
CC(C[N@H+]1CCCC(C)C1)NC(=O)C1=CC2=C(C=C(C(=O)[O-])S2)N1	REAL300004642244	1	47	0.0	-76.83	372.81	8.32	-68.51
CC(C[N@@H+]1CCCC(C)C1)NC(=O)C1=CC2=C(N1)C(C(=O)[O-])=CO2	REAL300004642245	0	47	0.0	-64.90	364.08	7.33	-57.57
CC(C[N@H+]1CCCC(C)C1)NC(=O)C1=CC2=C(N1)C(C(=O)[O-])=CO2	REAL300004642245	1	47	0.0	-64.92	364.09	7.33	-57.59
CC1=C(C(=O)[O-])C=CC=C1C(=O)NC(C)C[N@@H+]1CCCC(C)C1	REAL300004642246	0	49	0.0	-82.53	357.59	9.74	-72.79
CC1=C(C(=O)[O-])C=CC=C1C(=O)NC(C)C[N@H+]1CCCC(C)C1	REAL300004642246	1	49	0.0	-82.56	357.62	9.74	-72.82
CC(C[N@@H+]1CCCC(C)C1)NC(=O)C=CC1=CC=C(C(=O)[O-])N=C1	REAL300004642247	0	49	0.0	-80.38	384.49	8.57	-71.81
CC(C[N@H+]1CCCC(C)C1)NC(=O)C=CC1=CC=C(C(=O)[O-])N=C1	REAL300004642247	1	49	0.0	-80.03	377.76	8.60	-71.43
CC(C[N@@H+]1CCCC(C)C1)NC(=O)C1=CC(C(=O)[O-])=CS1	REAL300004642248	0	43	0.0	-78.71	340.68	8.18	-70.53
CC(C[N@H+]1CCCC(C)C1)NC(=O)C1=CC(C(=O)[O-])=CS1	REAL300004642248	1	43	0.0	-78.71	340.67	8.19	-70.52
CC(C[N@@H+]1CCCC(C)C1)NC(=O)[C@@H]1[C@H]2CC[C@H](O2)[C@@H]1C(=O)[O-]	REAL300004642249	0	51	0.0	-69.24	367.87	7.57	-61.67
CC(C[N@H+]1CCCC(C)C1)NC(=O)[C@@H]1[C@H]2CC[C@H](O2)[C@@H]1C(=O)[O-]	REAL300004642249	1	51	0.0	-68.88	374.53	7.46	-61.42
CC(C[N@@H+]1CCCC(C)C1)NC(=O)C1=CC=CC2=C(C(=O)[O-])C=CC=C12	REAL300004642250	0	52	0.0	-83.18	383.71	11.27	-71.91
CC(C[N@H+]1CCCC(C)C1)NC(=O)C1=CC=CC2=C(C(=O)[O-])C=CC=C12	REAL300004642250	1	52	0.0	-82.99	383.44	11.25	-71.74
CC(C)[C@]1(C(=O)NC(C)C[N@@H+]2CCCC(C)C2)C[C@H]1C(=O)[O-]	REAL300004642251	0	52	0.0	-53.55	382.90	9.22	-44.33
CC(C)[C@]1(C(=O)NC(C)C[N@H+]2CCCC(C)C2)C[C@H]1C(=O)[O-]	REAL300004642251	1	52	0.0	-42.78	381.32	9.13	-33.65
CC1=CC(C(=O)[O-])=CC=C1CC(=O)NC(C)C[N@@H+]1CCCC(C)C1	REAL300004642252	0	52	0.0	-88.48	395.56	10.29	-78.19
CC1=CC(C(=O)[O-])=CC=C1CC(=O)NC(C)C[N@H+]1CCCC(C)C1	REAL300004642252	1	52	0.0	-89.45	395.36	10.28	-79.17
CC(C[N@@H+]1CCCC(C)C1)NC(=O)CC1=CC(C(=O)[O-])=CS1	REAL300004642253	0	46	0.0	-84.76	370.41	8.96	-75.80
CC(C[N@H+]1CCCC(C)C1)NC(=O)CC1=CC(C(=O)[O-])=CS1	REAL300004642253	1	46	0.0	-81.08	370.41	8.96	-72.12
CC(C[N@@H+]1CCCC(C)C1)NC(=O)CC1=CC=C(C(=O)[O-])C(F)=C1	REAL300004642254	0	49	0.0	-90.03	383.40	9.85	-80.18
CC(C[N@H+]1CCCC(C)C1)NC(=O)CC1=CC=C(C(=O)[O-])C(F)=C1	REAL300004642254	1	49	0.0	-90.00	383.41	9.85	-80.15
CC(C[N@@H+]1CCCC(C)C1)NC(=O)C1=C2CCCCC2=C(C(=O)[O-])S1	REAL300004642255	0	53	0.0	-66.26	396.55	10.70	-55.56
CC(C[N@H+]1CCCC(C)C1)NC(=O)C1=C2CCCCC2=C(C(=O)[O-])S1	REAL300004642255	1	53	0.0	-66.34	396.65	10.70	-55.64
CC(C[N@@H+]1CCCC(C)C1)NC(=O)C12CCC(C(=O)[O-])(CC1)CC2	REAL300004642256	0	56	0.0	-77.97	397.75	10.05	-67.92
CC(C[N@H+]1CCCC(C)C1)NC(=O)C12CCC(C(=O)[O-])(CC1)CC2	REAL300004642256	1	56	0.0	-77.33	391.02	10.08	-67.25
O=C([O-])C1CCC[N@H+](CC(=O)NCC2=CC=CN=C2N2C=CC=N2)C1	REAL300004642336	0	46	0.0	-49.88	365.93	8.79	-41.09
O=C([O-])C1CCC[N@@H+](CC(=O)NCC2=CC=CN=C2N2C=CC=N2)C1	REAL300004642336	1	46	0.0	-48.95	359.73	8.77	-40.18
O=C([O-])C1CC[NH+](CCCNC(=O)C2(C3=CC=C(Cl)C=C3)CCCC2)CC1	REAL300004642388	0	56	0.0	-64.23	430.96	11.87	-52.36
CS(=O)(=O)CC1=CC=CC(C(=O)NCCC[NH+]2CCC(C(=O)[O-])CC2)=C1	REAL300004642389	0	52	0.0	-78.03	420.96	6.30	-71.73
O=C([O-])C1CC[NH+](CCCNC(=O)C2=CC=C(N3C=CC=N3)C=C2)CC1	REAL300004642390	0	50	0.0	-72.21	393.25	9.28	-62.93
CCOC1=CC=C(C(=O)NCCC[NH+]2CCC(C(=O)[O-])CC2)C=C1	REAL300004642391	0	50	0.0	-67.02	386.22	8.31	-58.71
O=C([O-])C1CC[NH+](CCCNC(=O)C2=CC=CC(F)=C2)CC1	REAL300004642392	0	43	0.0	-69.62	342.36	8.16	-61.46
O=C([O-])C1CC[NH+](CCCNC(=O)CC2=CC=CC(C(F)(F)F)=C2)CC1	REAL300004642393	0	49	0.0	-67.75	398.65	9.77	-57.98
CC1=CC(Cl)=CC=C1OCC(=O)NCCC[NH+]1CCC(C(=O)[O-])CC1	REAL300004642394	0	50	0.0	-69.31	405.31	9.86	-59.45
CC(OC1=CC=CC=C1)C(=O)NCCC[NH+]1CCC(C(=O)[O-])CC1	REAL300004642395	0	50	0.0	-69.66	385.93	9.22	-60.44
COC1=CC=CC(CC(=O)NCCC[NH+]2CCC(C(=O)[O-])CC2)=C1	REAL300004642396	0	50	0.0	-68.00	389.10	8.05	-59.95
COC1=CC=C(OCC(=O)NCCC[NH+]2CCC(C(=O)[O-])CC2)C=C1	REAL300004642397	0	51	0.0	-70.87	398.01	7.92	-62.95
CC1=CC=CC(OCC(=O)NCCC[NH+]2CCC(C(=O)[O-])CC2)=C1	REAL300004642398	0	50	0.0	-69.65	389.92	9.31	-60.34
COC1=CC=CC=C1OCC(=O)NCCC[NH+]1CCC(C(=O)[O-])CC1	REAL300004642399	0	51	0.0	-72.65	397.76	8.39	-64.26
N#CC1=CC=C(OCC(=O)NCCC[NH+]2CCC(C(=O)[O-])CC2)C=C1	REAL300004642400	0	48	0.0	-73.11	389.33	9.04	-64.07
CCOC1=CC=CC=C1OCC(=O)NCCC[NH+]1CCC(C(=O)[O-])CC1	REAL300004642401	0	54	0.0	-72.57	419.61	9.31	-63.26
CC1=CC(OCC(=O)NCCC[NH+]2CCC(C(=O)[O-])CC2)=CC=C1Cl	REAL300004642402	0	50	0.0	-69.67	403.96	9.74	-59.93
O=C([O-])C1CC[NH+](CCCNC(=O)CCCOC2=CC=CC=C2)CC1	REAL300004642403	0	53	0.0	-68.30	410.96	9.14	-59.16
O=C([O-])C1CC[NH+](CCCNC(=O)C2=CC3=CC=CC=C3O2)CC1	REAL300004642404	0	46	0.0	-65.07	366.19	8.47	-56.60
O=C([O-])C1CC[NH+](CCCNC(=O)C2=CC=C(Br)S2)CC1	REAL300004642405	0	40	0.0	-64.22	348.75	7.81	-56.41
COC1=CC(C(=O)NCCC[NH+]2CCC(C(=O)[O-])CC2)=CC=C1OC(F)F	REAL300004642406	0	51	0.0	-70.33	404.31	7.59	-62.74
O=C([O-])C1CC[NH+](CCCNC(=O)C2=CC=C(OCC3=CC=CC=C3)C=C2)CC1	REAL300004642407	0	57	0.0	-68.23	446.13	11.36	-56.87
CCOC1=CC=C(CC(=O)NCCC[NH+]2CCC(C(=O)[O-])CC2)C=C1	REAL300004642408	0	53	0.0	-67.94	410.95	8.98	-58.96
O=C([O-])C1CC[NH+](CCCNC(=O)CCC(=O)C2=CC=CC=C2)CC1	REAL300004642409	0	51	0.0	-66.04	401.22	9.38	-56.66
O=C([O-])C1CC[NH+](CCCNC(=O)CC2=CC=CC=C2Cl)CC1	REAL300004642410	0	46	0.0	-65.61	373.50	9.16	-56.45
CC1=CC=C(OCC(=O)NCCC[NH+]2CCC(C(=O)[O-])CC2)C=C1	REAL300004642411	0	50	0.0	-69.39	389.91	9.31	-60.08
O=C([O-])C1CC[NH+](CCCNC(=O)C2=CC(F)=CC(F)=C2)CC1	REAL300004642412	0	43	0.0	-66.29	347.79	8.20	-58.09
COC1=CC=CC=C1CC(=O)NCCC[NH+]1CCC(C(=O)[O-])CC1	REAL300004642413	0	50	0.0	-66.68	387.91	8.11	-58.57
COC1=CC=C(CCC(=O)NCCC[NH+]2CCC(C(=O)[O-])CC2)C=C1OC	REAL300004642414	0	57	0.0	-68.91	439.74	8.75	-60.16
COC1=CC=CC=C1CCC(=O)NCCC[NH+]1CCC(C(=O)[O-])CC1	REAL300004642415	0	53	0.0	-65.64	409.31	8.92	-56.72
O=C([O-])C1CC[NH+](CCCNC(=O)CC2=COC3=CC4=C(C=C23)CCC4)CC1	REAL300004642416	0	56	0.0	-70.35	433.06	11.02	-59.33
O=C([O-])C1CC[NH+](CCCNC(=O)C2=CC=CC=C2OC(F)F)CC1	REAL300004642417	0	47	0.0	-69.60	372.05	8.91	-60.69
CCOC1=C(Cl)C=C(C(=O)NCCC[NH+]2CCC(C(=O)[O-])CC2)C=C1OC	REAL300004642418	0	54	0.0	-67.49	435.43	8.89	-58.60
COC1=CC(C(=O)NCCC[NH+]2CCC(C(=O)[O-])CC2)=CC(Cl)=C1OC	REAL300004642419	0	51	0.0	-67.66	413.58	7.92	-59.74
CS(=O)(=O)C1=CC=CC=C1C(=O)NCCC[NH+]1CCC(C(=O)[O-])CC1	REAL300004642420	0	49	0.0	-74.23	382.80	6.65	-67.58
O=C([O-])C1CC[NH+](CCCNC(=O)COC2=CC=C(F)C=C2)CC1	REAL300004642421	0	47	0.0	-70.28	374.92	8.71	-61.57
CC1=CC=CC=C1CC(=O)NCCC[NH+]1CCC(C(=O)[O-])CC1	REAL300004642422	0	49	0.0	-66.29	376.35	9.24	-57.05
CC(C)CC1=CC=C(C(=O)NCCC[NH+]2CCC(C(=O)[O-])CC2)C=C1	REAL300004642423	0	55	0.0	-65.25	416.09	10.75	-54.50
O=C([O-])C1CC[NH+](CCCNC(=O)CCC2=CC=CC=C2F)CC1	REAL300004642424	0	49	0.0	-65.38	386.55	9.59	-55.79
O=C([O-])C1CC[NH+](CCCNC(=O)C2=CC3=CC=CC=C3S2)CC1	REAL300004642425	0	46	0.0	-64.89	374.07	9.48	-55.41
O=C([O-])C1CC[NH+](CCCNC(=O)C2=CC(C3=CC=CC=C3)=CS2)CC1	REAL300004642426	0	50	0.0	-66.46	402.98	10.54	-55.92
O=C([O-])C1CC[NH+](CCCNC(=O)C2=CC(F)=C(Cl)C=C2Cl)CC1	REAL300004642427	0	43	0.0	-66.02	370.05	9.13	-56.89
COC1=CC=C(C)C=C1C(=O)NCCC[NH+]1CCC(C(=O)[O-])CC1	REAL300004642428	0	50	0.0	-67.69	383.69	9.30	-58.39
O=C([O-])C1CC[NH+](CCCNC(=O)C2=CC(F)=CC=C2Br)CC1	REAL300004642429	0	43	0.0	-65.09	357.64	8.76	-56.33
O=C([O-])C1CC[NH+](CCCNC(=O)C2=CC=C(Cl)C=C2F)CC1	REAL300004642430	0	43	0.0	-69.40	356.24	8.67	-60.73
CC1=CC=C(C(=O)NCCC[NH+]2CCC(C(=O)[O-])CC2)C=C1F	REAL300004642431	0	46	0.0	-69.58	362.63	8.80	-60.78
O=C([O-])C1CC[NH+](CCCNC(=O)C2COC3=CC=CC=C3C2)CC1	REAL300004642432	0	51	0.0	-66.55	389.47	8.61	-57.94
COC1=CC=C(C(=O)NCCC[NH+]2CCC(C(=O)[O-])CC2)C=N1	REAL300004642433	0	46	0.0	-67.03	362.08	4.79	-62.24
COC1=CC(C#N)=CC=C1OCC(=O)NCCC[NH+]1CCC(C(=O)[O-])CC1	REAL300004642434	0	52	0.0	-76.36	419.52	8.82	-67.54
CC1=NN(C)C2=C1C=C(C(=O)NCCC[NH+]1CCC(C(=O)[O-])CC1)S2	REAL300004642435	0	49	0.0	-68.11	398.61	7.76	-60.35
CN1N=C(C(=O)NCCC[NH+]2CCC(C(=O)[O-])CC2)C2=CC=CC=C2C1=O	REAL300004642436	0	51	0.0	-68.56	399.74	7.52	-61.04
O=C([O-])C1CC[NH+](CCCNC(=O)C2=CC=C(N3CCCC3=O)C=C2)CC1	REAL300004642437	0	54	0.0	-69.73	412.59	9.20	-60.53
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CC1=CC=CC=C1C(=O)NCCC[NH+]1CCC(C(=O)[O-])CC1	REAL300004642439	0	46	0.0	-64.77	351.03	8.74	-56.03
O=C([O-])C1CC[NH+](CCCNC(=O)CC2=C(F)C=CC=C2Cl)CC1	REAL300004642440	0	46	0.0	-65.30	378.95	9.20	-56.10
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COC1=CC=CC(C(=O)NCCC[NH+]2CCC(C(=O)[O-])CC2)=C1OC	REAL300004642444	0	51	0.0	-70.40	393.37	8.39	-62.01
COC1=CC(C(=O)NCCC[NH+]2CCC(C(=O)[O-])CC2)=CC(OC)=C1	REAL300004642445	0	51	0.0	-67.33	393.91	6.68	-60.65
O=C([O-])C1CC[NH+](CCCNC(=O)C2=CC=CC=C2Cl)CC1	REAL300004642446	0	43	0.0	-67.11	347.50	8.58	-58.53
O=C([O-])C1CC[NH+](CCCNC(=O)C2=CC=C(F)C=C2)CC1	REAL300004642447	0	43	0.0	-66.69	341.37	8.14	-58.55
O=C([O-])C1CC[NH+](CCCNC(=O)C2=CC=CC=C2C(F)(F)F)CC1	REAL300004642448	0	46	0.0	-69.47	365.13	9.11	-60.36
COC1=CC=C(C(=O)NCCC[NH+]2CCC(C(=O)[O-])CC2)C=C1	REAL300004642449	0	47	0.0	-67.28	364.38	7.38	-59.90
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CC1CCC([NH+]2CCN(C(=O)C3=CC(C(=O)[O-])=NN3C)CC2)CC1	REAL300004647892	0	50	0.0	-72.20	363.48	7.88	-64.32
C[C@@H]1C[C@H](C(=O)N2CC[NH+](C3CCC(C)CC3)CC2)O[C@H]1C(=O)[O-]	REAL300004647893	0	54	0.0	-81.42	386.62	10.13	-71.29
CC1CCC([NH+]2CCN(C(=O)C(C)(C)CCC(=O)[O-])CC2)CC1	REAL300004647894	0	55	0.0	-82.60	374.02	9.50	-73.10
CC1CCC([NH+]2CCN(C(=O)C3=CC=C(CC(=O)[O-])C=C3)CC2)CC1	REAL300004647895	0	53	0.0	-69.38	386.36	10.95	-58.43
CC1CCC([NH+]2CCN(C(=O)C3=CC=C(C=CC(=O)[O-])C=C3)CC2)CC1	REAL300004647896	0	54	0.0	-80.70	396.33	11.46	-69.24
CC1CCC([NH+]2CCN(C(=O)C=CC3=CC(C(=O)[O-])=CO3)CC2)CC1	REAL300004647897	0	51	0.0	-77.43	382.82	9.96	-67.47
CC1CCC([NH+]2CCN(C(=O)C3=CC=CC=C3CCC(=O)[O-])CC2)CC1	REAL300004647898	0	56	0.0	-71.97	407.09	11.89	-60.08
CC1CCC([NH+]2CCN(C(=O)COCC3=C(C(=O)[O-])N=CO3)CC2)CC1	REAL300004647899	0	53	0.0	-84.78	397.63	6.32	-78.46
CC1CCC([NH+]2CCN(C(=O)C=CC3=CC=C(C(=O)[O-])O3)CC2)CC1	REAL300004647900	0	51	0.0	-69.65	384.35	10.30	-59.35
CC1CCC([NH+]2CCN(C(=O)[C@H]3CC[C@@H](C(=O)[O-])C3)CC2)CC1	REAL300004647901	0	53	0.0	-83.43	366.24	9.96	-73.47
CC1=CC=C(C(=O)N2CC[NH+](C3CCC(C)CC3)CC2)C=C1C(=O)[O-]	REAL300004647902	0	53	0.0	-82.78	381.02	10.71	-72.07
CC1CCC([NH+]2CCN(C(=O)C3=CN=CC(C(=O)[O-])=C3)CC2)CC1	REAL300004647903	0	49	0.0	-61.38	359.11	8.37	-53.01
CC1=NC=C(C(=O)[O-])C=C1C(=O)N1CC[NH+](C2CCC(C)CC2)CC1	REAL300004647904	0	52	0.0	-63.26	378.88	8.99	-54.27
CC1CCC([NH+]2CCN(C(=O)CN3C=CC(C(=O)[O-])=N3)CC2)CC1	REAL300004647905	0	50	0.0	-98.43	370.95	8.66	-89.77
CC1CCC([NH+]2CCN(C(=O)CCCN3C=CC(C(=O)[O-])=N3)CC2)CC1	REAL300004647906	0	56	0.0	-97.81	414.55	10.09	-87.72
CC1CCC([NH+]2CCN(C(=O)[C@H]3CC[C@H]3C(=O)[O-])CC2)CC1	REAL300004647907	0	50	0.0	-55.94	354.96	9.58	-46.36
CC1CCC([NH+]2CCN(C(=O)[C@H]3CC[C@@H](CCC(=O)[O-])O3)CC2)CC1	REAL300004647908	0	57	0.0	-85.98	408.53	10.56	-75.42
CC1CCC([NH+]2CCN(C(=O)CC[C@@H]3C[C@H](C(=O)[O-])CO3)CC2)CC1	REAL300004647909	0	57	0.0	-74.38	410.50	9.62	-64.76
CC1CCC([NH+]2CCN(C(=O)[C@H]3CC[C@H]3C(=O)[O-])CC2)CC1	REAL300004647910	0	50	0.0	-55.94	354.96	9.58	-46.36
CC1=C(C(=O)N2CC[NH+](C3CCC(C)CC3)CC2)OC(C(=O)[O-])=C1	REAL300004647911	0	50	0.0	-59.57	365.79	9.50	-50.07
CC1CCC([NH+]2CCN(C(=O)[C@@H]3C4C=CC(CC4)[C@@H]3C(=O)[O-])CC2)CC1	REAL300004647912	0	58	0.0	-71.38	383.93	11.85	-59.53
CC(C)C(C(=O)[O-])C(=O)N1CC[NH+](C2CCC(C)CC2)CC1	REAL300004647913	0	52	0.0	-51.52	359.66	9.55	-41.97
CC1CCC([NH+]2CCN(C(=O)[C@H]3CCCC[C@H]3C(=O)[O-])CC2)CC1	REAL300004647914	0	56	0.0	-67.32	380.40	11.22	-56.10
CC1CCC([NH+]2CCN(C(=O)C[N@@H+]3CCCC(C(=O)[O-])C3)CC2)CC1	REAL300004647915	0	58	0.0	-73.27	404.07	8.54	-64.73
CC1CCC([NH+]2CCN(C(=O)CN3CCCC(C(=O)[O-])C3)CC2)CC1	REAL300004647915	1	58	0.0	-73.27	404.07	8.54	-64.73
CC1CCC([NH+]2CCN(C(=O)C3(C(=O)[O-])CC3C3=CC=CC=C3)CC2)CC1	REAL300004647916	0	57	0.0	-60.87	406.58	11.96	-48.91
CC1CCC([NH+]2CCN(C(=O)C3=C(CC(=O)[O-])C4=CC=CC=C4N3)CC2)CC1	REAL300004647917	0	57	0.0	-74.96	418.88	10.77	-64.19
CC1CCC([NH+]2CCN(C(=O)CN3C=C(C(=O)[O-])C4=CC=CC=C43)CC2)CC1	REAL300004647918	0	57	0.0	-99.03	422.88	12.62	-86.41
CC1CCC([NH+]2CCN(C(=O)C3CC4(CC4C(=O)[O-])C3)CC2)CC1	REAL300004647919	0	54	0.0	-86.16	387.67	10.87	-75.29
CC1CCC([NH+]2CCN(C(=O)[C@H]3C[C@@H](C(=O)[O-])C3)CC2)CC1	REAL300004647920	0	50	0.0	-76.06	352.27	9.51	-66.55
CC(C)[C@@]1(C(=O)[O-])C[C@@H]1C(=O)N1CC[NH+](C2CCC(C)CC2)CC1	REAL300004647921	0	56	0.0	-83.11	393.74	11.68	-71.43
CC1=CC=C(C(=O)[O-])C=C1C(=O)N1CC[NH+](C2CCC(C)CC2)CC1	REAL300004647922	0	53	0.0	-66.19	382.83	10.82	-55.37
CC1CCC([NH+]2CCN(C(=O)C3CC(C)(C(=O)[O-])C3)CC2)CC1	REAL300004647923	0	53	0.0	-81.47	379.37	10.20	-71.27
CC1CCC([NH+]2CCN(C(=O)C3=C(C(=O)[O-])SC=C3)CC2)CC1	REAL300004647924	0	47	0.0	-73.55	356.26	10.33	-63.22
CC1CCC([NH+]2CCN(C(=O)C3=CC(C(=O)[O-])=NN3)CC2)CC1	REAL300004647925	0	47	0.0	-81.86	345.40	6.96	-74.90
CC1=C(C(=O)[O-])C=NC=C1C(=O)N1CC[NH+](C2CCC(C)CC2)CC1	REAL300004647926	0	52	0.0	-71.41	376.32	9.13	-62.28
CCCC(C(=O)[O-])C(=O)N1CC[NH+](C2CCC(C)CC2)CC1	REAL300004647927	0	52	0.0	-48.80	370.09	9.81	-38.99
CC1=CC(C(=O)[O-])=CC=C1C(=O)N1CC[NH+](C2CCC(C)CC2)CC1	REAL300004647928	0	53	0.0	-75.23	385.07	10.83	-64.40
CC1CCC([NH+]2CCN(C(=O)C3=CC=C(C(=O)[O-])C=C3Cl)CC2)CC1	REAL300004647929	0	50	0.0	-72.47	383.04	10.93	-61.54
CC1CCC([NH+]2CCN(C(=O)C3CC4(CC(C(=O)[O-])C4)C3)CC2)CC1	REAL300004647930	0	57	0.0	-79.82	404.71	11.32	-68.50
COC1=CC(C(=O)[O-])=NC(C(=O)N2CC[NH+](C3CCC(C)CC3)CC2)=C1	REAL300004647931	0	53	0.0	-52.04	393.25	8.84	-43.20
CC1CCC([NH+]2CCN(C(=O)C3=CC=C(C(=O)[O-])N3C)CC2)CC1	REAL300004647932	0	51	0.0	-75.34	367.31	9.67	-65.67
CC1CCC([NH+]2CCN(C(=O)C3(C(=O)[O-])CC=CC3)CC2)CC1	REAL300004647933	0	51	0.0	-57.03	355.76	9.49	-47.54
CC1CCC([NH+]2CCN(C(=O)C3=CC=C(CCC(=O)[O-])C=C3)CC2)CC1	REAL300004647934	0	56	0.0	-74.75	407.76	11.75	-63.00
CC1=NNC(C(=O)N2CC[NH+](C3CCC(C)CC3)CC2)=C1C(=O)[O-]	REAL300004647935	0	50	0.0	-59.04	367.11	7.19	-51.85
CC1=C(C(=O)[O-])C(C(=O)N2CC[NH+](C3CCC(C)CC3)CC2)=NN1	REAL300004647935	1	50	0.0	-76.23	363.41	8.98	-67.25
CC1CCC([NH+]2CCN(C(=O)CC3(CC(=O)[O-])CC3)CC2)CC1	REAL300004647936	0	53	0.0	-63.68	374.88	10.22	-53.46
CC1CCC([NH+]2CCN(C(=O)C3CC4(C3)C(C(=O)[O-])C4(F)F)CC2)CC1	REAL300004647937	0	54	0.0	-67.97	397.11	10.94	-57.03
CC1CCC([NH+]2CCN(C(=O)C3=CSC(C(=O)[O-])=N3)CC2)CC1	REAL300004647938	0	46	0.0	-52.91	355.12	8.44	-44.47
CC1CCC([NH+]2CCN(C(=O)[C@@]3(C)C[C@H]3C(=O)[O-])CC2)CC1	REAL300004647939	0	50	0.0	-79.45	357.13	9.32	-70.13
CC1=C(C(=O)N2CC[NH+](C3CCC(C)CC3)CC2)C=C(C(=O)[O-])S1	REAL300004647940	0	50	0.0	-65.02	374.97	10.04	-54.98
CC1CCC([NH+]2CCN(C(=O)C3=CC4=C(SC(C(=O)[O-])=C4)S3)CC2)CC1	REAL300004647941	0	50	0.0	-77.64	396.15	11.01	-66.63
COC1=CC(C(=O)[O-])=C(Cl)C(C(=O)N2CC[NH+](C3CCC(C)CC3)CC2)=C1	REAL300004647942	0	54	0.0	-74.63	407.74	10.09	-64.54
CC1=C(C(=O)[O-])C=CC(F)=C1C(=O)N1CC[NH+](C2CCC(C)CC2)CC1	REAL300004647943	0	53	0.0	-65.17	389.19	10.81	-54.36
CC1CCC([NH+]2CCN(C(=O)C3=CC4=C(C(=O)[O-])C=CC=C4S3)CC2)CC1	REAL300004647944	0	53	0.0	-81.85	401.47	11.71	-70.14
CC1CCC([NH+]2CCN(C(=O)CCC3=CC=CN=C3C(=O)[O-])CC2)CC1	REAL300004647945	0	55	0.0	-76.26	398.46	10.01	-66.25
CC1CCC([NH+]2CCN(C(=O)C34CC(C(=O)[O-])(C3)CO4)CC2)CC1	REAL300004647946	0	52	0.0	-69.56	372.63	8.35	-61.21
CC1CCC([NH+]2CCN(C(=O)/C=C/C3=CC=C(C(=O)[O-])C=C3)CC2)CC1	REAL300004647947	0	54	0.0	-81.40	398.28	11.70	-69.70
CC1CC1(C(=O)[O-])C(=O)N1CC[NH+](C2CCC(C)CC2)CC1	REAL300004647948	0	50	0.0	-55.26	360.40	9.65	-45.61
CC1CCC([NH+]2CCN(C(=O)C3(C(=O)[O-])CC4(CCC4)C3)CC2)CC1	REAL300004647949	0	57	0.0	-50.70	393.57	11.04	-39.66
CC1CCC([NH+]2CCN(C(=O)C3=C(C(=O)[O-])C=NN3C)CC2)CC1	REAL300004647950	0	50	0.0	-74.69	374.91	8.12	-66.57
CC1CCC([NH+]2CCN(C(=O)C3=CC4=C(N3)C(C(=O)[O-])=CS4)CC2)CC1	REAL300004647951	0	51	0.0	-64.36	386.75	9.73	-54.63
CC1CCC([NH+]2CCN(C(=O)C3=CC4=C(C=C(C(=O)[O-])S4)N3)CC2)CC1	REAL300004647952	0	51	0.0	-77.72	390.48	10.11	-67.61
CC1CCC([NH+]2CCN(C(=O)C3=CC4=C(N3)C(C(=O)[O-])=CO4)CC2)CC1	REAL300004647953	0	51	0.0	-66.65	378.09	8.87	-57.78
CC1=C(C(=O)[O-])C=CC=C1C(=O)N1CC[NH+](C2CCC(C)CC2)CC1	REAL300004647954	0	53	0.0	-78.92	378.52	10.67	-68.25
CC1CCC([NH+]2CCN(C(=O)C=CC3=CC=C(C(=O)[O-])N=C3)CC2)CC1	REAL300004647955	0	53	0.0	-81.09	397.59	10.19	-70.90
C=C1CCC1(C(=O)[O-])C(=O)N1CC[NH+](C2CCC(C)CC2)CC1	REAL300004647956	0	51	0.0	-58.57	359.73	9.44	-49.13
CC1CCC([NH+]2CCN(C(=O)C3=CC(C(=O)[O-])=CS3)CC2)CC1	REAL300004647957	0	47	0.0	-80.47	355.97	9.19	-71.28
CC1CCC([NH+]2CCN(C(=O)[C@@H]3[C@H]4CC[C@H](O4)[C@@H]3C(=O)[O-])CC2)CC1	REAL300004647958	0	55	0.0	-70.32	380.61	8.89	-61.43
CC1CCC([NH+]2CCN(C(=O)C3=CC=CC4=C(C(=O)[O-])C=CC=C34)CC2)CC1	REAL300004647959	0	56	0.0	-80.42	404.79	12.29	-68.13
CC(C)[C@]1(C(=O)N2CC[NH+](C3CCC(C)CC3)CC2)C[C@H]1C(=O)[O-]	REAL300004647960	0	56	0.0	-55.04	392.02	10.41	-44.63
CC1=CC(C(=O)[O-])=CC=C1CC(=O)N1CC[NH+](C2CCC(C)CC2)CC1	REAL300004647961	0	56	0.0	-91.54	406.26	11.69	-79.85
CC1CCC([NH+]2CCN(C(=O)CC3=CC(C(=O)[O-])=CS3)CC2)CC1	REAL300004647962	0	50	0.0	-84.99	381.07	10.36	-74.63
CC1CCC([NH+]2CCN(C(=O)CC3=CC=C(C(=O)[O-])C(F)=C3)CC2)CC1	REAL300004647963	0	53	0.0	-93.00	394.08	11.25	-81.75
CC1CCC([NH+]2CCN(C(=O)[C@H]3[C@@H](C(=O)[O-])C3(C)C)CC2)CC1	REAL300004647964	0	53	0.0	-69.66	367.14	10.07	-59.59
CC1CCC([NH+]2CCN(C(=O)C3=C4CCCCC4=C(C(=O)[O-])S3)CC2)CC1	REAL300004647965	0	57	0.0	-69.05	416.34	12.02	-57.03
CC1CCC([NH+]2CCN(C(=O)C34CCC(C(=O)[O-])(CC3)CC4)CC2)CC1	REAL300004647966	0	60	0.0	-78.61	402.87	11.06	-67.55
CCOCCC[N@@H+]1CCC(NC(=O)C2=CC=C(C(=O)[O-])C=C2)C(C)C1	REAL300004647967	0	53	0.0	-79.03	410.62	8.94	-70.09
CCOCCC[N@H+]1CCC(NC(=O)C2=CC=C(C(=O)[O-])C=C2)C(C)C1	REAL300004647967	1	53	0.0	-79.04	410.62	8.94	-70.10
CCOCCC[N@@H+]1CCC(NC(=O)C2=CC=CC(OCC(=O)[O-])=C2)C(C)C1	REAL300004647968	0	57	0.0	-82.70	432.51	9.12	-73.58
CCOCCC[N@H+]1CCC(NC(=O)C2=CC=CC(OCC(=O)[O-])=C2)C(C)C1	REAL300004647968	1	57	0.0	-84.38	441.71	9.22	-75.16
CCOCCC[N@@H+]1CCC(NC(=O)C2=CC=CC(C(=O)[O-])=C2)C(C)C1	REAL300004647969	0	53	0.0	-85.73	401.43	8.84	-76.89
CCOCCC[N@H+]1CCC(NC(=O)C2=CC=CC(C(=O)[O-])=C2)C(C)C1	REAL300004647969	1	53	0.0	-91.60	405.80	9.36	-82.24
CCOCCC[N@@H+]1CCC(NC(=O)C2=CC=C(C(=O)[O-])S2)C(C)C1	REAL300004647970	0	50	0.0	-69.08	395.25	8.22	-60.86
CCOCCC[N@H+]1CCC(NC(=O)C2=CC=C(C(=O)[O-])S2)C(C)C1	REAL300004647970	1	50	0.0	-70.72	400.10	8.52	-62.20
CCOCCC[N@@H+]1CCC(NC(=O)C2=CC=CC(C(=O)[O-])=N2)C(C)C1	REAL300004647971	0	52	0.0	-58.76	399.07	7.33	-51.43
CCOCCC[N@H+]1CCC(NC(=O)C2=CC=CC(C(=O)[O-])=N2)C(C)C1	REAL300004647971	1	52	0.0	-68.32	399.53	7.11	-61.21
CCOCCC[N@@H+]1CCC(NC(=O)CCC2=CC=C(C(=O)[O-])C=C2)C(C)C1	REAL300004647972	0	59	0.0	-82.22	456.70	10.42	-71.80
CCOCCC[N@H+]1CCC(NC(=O)CCC2=CC=C(C(=O)[O-])C=C2)C(C)C1	REAL300004647972	1	59	0.0	-81.05	447.48	10.32	-70.73
CCOCCC[N@@H+]1CCC(NC(=O)C2=CC=NC(C(=O)[O-])=C2)C(C)C1	REAL300004647973	0	52	0.0	-88.20	397.52	7.07	-81.13
CCOCCC[N@H+]1CCC(NC(=O)C2=CC=NC(C(=O)[O-])=C2)C(C)C1	REAL300004647973	1	52	0.0	-93.79	401.89	7.59	-86.20
CCOCCC[N@@H+]1CCC(NC(=O)C=CC2=CC=C(C(=O)[O-])C=C2)C(C)C1	REAL300004647974	0	57	0.0	-80.84	435.95	10.03	-70.81
CCOCCC[N@H+]1CCC(NC(=O)C=CC2=CC=C(C(=O)[O-])C=C2)C(C)C1	REAL300004647974	1	57	0.0	-83.67	440.32	10.55	-73.12
CCOCCC[N@@H+]1CCC(NC(=O)C2=CC(C(=O)[O-])=CC([N+](=O)[O-])=C2)C(C)C1	REAL300004647975	0	55	0.0	-81.11	429.11	9.72	-71.39
CCOCCC[N@H+]1CCC(NC(=O)C2=CC(C(=O)[O-])=CC([N+](=O)[O-])=C2)C(C)C1	REAL300004647975	1	55	0.0	-63.11	433.97	10.02	-53.09
CCOCCC[N@@H+]1CCC(NC(=O)C2=CC(C(=O)[O-])=CC([N+](=O)[O-])=C2)C(C)C1	REAL300004647976	0	55	0.0	-81.11	429.11	9.72	-71.39
CCOCCC[N@H+]1CCC(NC(=O)C2=CC(C(=O)[O-])=CC([N+](=O)[O-])=C2)C(C)C1	REAL300004647976	1	55	0.0	-63.11	433.97	10.02	-53.09
CCOCCC[N@@H+]1CCC(NC(=O)C2=CC=C(C(=O)[O-])O2)C(C)C1	REAL300004647977	0	50	0.0	-62.19	387.39	7.45	-54.74
CCOCCC[N@H+]1CCC(NC(=O)C2=CC=C(C(=O)[O-])O2)C(C)C1	REAL300004647977	1	50	0.0	-62.19	387.39	7.44	-54.75
CCOCCC[N@@H+]1CCC(NC(=O)CCC2=CC=CC=C2C(=O)[O-])C(C)C1	REAL300004647978	0	59	0.0	-73.74	448.10	10.16	-63.58
CCOCCC[N@H+]1CCC(NC(=O)CCC2=CC=CC=C2C(=O)[O-])C(C)C1	REAL300004647978	1	59	0.0	-73.25	447.78	10.16	-63.09
CCOCCC[N@@H+]1CCC(NC(=O)CC2=CC=CC(C(=O)[O-])=C2)C(C)C1	REAL300004647979	0	56	0.0	-91.13	430.51	10.01	-81.12
CCOCCC[N@H+]1CCC(NC(=O)CC2=CC=CC(C(=O)[O-])=C2)C(C)C1	REAL300004647979	1	56	0.0	-86.20	435.30	9.61	-76.59
CCOCCC[N@@H+]1CCC(NC(=O)C2(C(=O)[O-])CC2)C(C)C1	REAL300004647980	0	50	0.0	-61.52	374.01	7.40	-54.12
CCOCCC[N@H+]1CCC(NC(=O)C2(C(=O)[O-])CC2)C(C)C1	REAL300004647980	1	50	0.0	-60.60	383.25	7.49	-53.11
CCOCCC[N@@H+]1CCC(NC(=O)C2(C(=O)[O-])CC2)C(C)C1	REAL300004647981	0	50	0.0	-61.52	374.01	7.40	-54.12
CCOCCC[N@H+]1CCC(NC(=O)C2(C(=O)[O-])CC2)C(C)C1	REAL300004647981	1	50	0.0	-60.60	383.25	7.49	-53.11
CCOCCC[N@@H+]1CCC(NC(=O)C2CCCC(C(=O)[O-])C2)C(C)C1	REAL300004647982	0	59	0.0	-90.13	425.39	9.42	-80.71
CCOCCC[N@H+]1CCC(NC(=O)C2CCCC(C(=O)[O-])C2)C(C)C1	REAL300004647982	1	59	0.0	-82.20	426.22	9.04	-73.16
CCOCCC[N@@H+]1CCC(NC(=O)C2=CC=C(C(=O)[O-])N=C2)C(C)C1	REAL300004647983	0	52	0.0	-77.44	396.83	7.28	-70.16
CCOCCC[N@H+]1CCC(NC(=O)C2=CC=C(C(=O)[O-])N=C2)C(C)C1	REAL300004647983	1	52	0.0	-77.88	397.30	7.06	-70.82
CCOCCC[N@@H+]1CCC(NC(=O)C2=CC=C(C(=O)[O-])C=N2)C(C)C1	REAL300004647984	0	52	0.0	-66.31	398.39	7.33	-58.98
CCOCCC[N@H+]1CCC(NC(=O)C2=CC=C(C(=O)[O-])C=N2)C(C)C1	REAL300004647984	1	52	0.0	-70.15	408.04	7.22	-62.93
CCOCCC[N@@H+]1CCC(NC(=O)CC(C)(C)CC(=O)[O-])C(C)C1	REAL300004647985	0	58	0.0	-76.16	419.81	8.37	-67.79
CCOCCC[N@H+]1CCC(NC(=O)CC(C)(C)CC(=O)[O-])C(C)C1	REAL300004647985	1	58	0.0	-78.43	414.97	8.78	-69.65
CCOCCC[N@@H+]1CCC(NC(=O)C2=CC=C(C(=O)[O-])C=C2F)C(C)C1	REAL300004647986	0	53	0.0	-79.80	405.48	9.13	-70.67
CCOCCC[N@H+]1CCC(NC(=O)C2=CC=C(C(=O)[O-])C=C2F)C(C)C1	REAL300004647986	1	53	0.0	-79.77	405.47	9.13	-70.64
CCOCCC[N@@H+]1CCC(NC(=O)C2=CN=C(C(=O)[O-])C=N2)C(C)C1	REAL300004647987	0	51	0.0	-71.64	394.41	5.25	-66.39
CCOCCC[N@H+]1CCC(NC(=O)C2=CN=C(C(=O)[O-])C=N2)C(C)C1	REAL300004647987	1	51	0.0	-69.23	393.94	5.48	-63.75
CCOCCC[N@@H+]1CCC(NC(=O)[C@H]2CC[C@H](C(=O)[O-])CC2)C(C)C1	REAL300004647988	0	59	0.0	-76.47	427.53	9.07	-67.40
CCOCCC[N@H+]1CCC(NC(=O)[C@H]2CC[C@H](C(=O)[O-])CC2)C(C)C1	REAL300004647988	1	59	0.0	-78.26	427.07	9.29	-68.97
CCOCCC[N@@H+]1CCC(NC(=O)C2CCC(C(=O)[O-])CC2)C(C)C1	REAL300004647989	0	59	0.0	-76.72	427.52	9.07	-67.65
CCOCCC[N@H+]1CCC(NC(=O)C2CCC(C(=O)[O-])CC2)C(C)C1	REAL300004647989	1	59	0.0	-76.59	427.56	9.07	-67.52
CCOCCC[N@@H+]1CCC(NC(=O)CC2=CC=C(C(=O)[O-])C=C2)C(C)C1	REAL300004647990	0	56	0.0	-87.57	435.31	9.62	-77.95
CCOCCC[N@H+]1CCC(NC(=O)CC2=CC=C(C(=O)[O-])C=C2)C(C)C1	REAL300004647990	1	56	0.0	-87.57	435.30	9.62	-77.95
CCOCCC[N@@H+]1CCC(NC(=O)CN2C=C(C(=O)[O-])N=N2)C(C)C1	REAL300004647991	0	52	0.0	-92.74	402.78	5.72	-87.02
CCOCCC[N@H+]1CCC(NC(=O)CN2C=C(C(=O)[O-])N=N2)C(C)C1	REAL300004647991	1	52	0.0	-93.83	407.65	6.01	-87.82
CCOCCC[N@@H+]1CCC(NC(=O)C2=CC=C(C(=O)[O-])C(C)=N2)C(C)C1	REAL300004647992	0	55	0.0	-69.19	415.08	7.62	-61.57
CCOCCC[N@H+]1CCC(NC(=O)C2=CC=C(C(=O)[O-])C(C)=N2)C(C)C1	REAL300004647992	1	55	0.0	-69.22	415.10	7.62	-61.60
CCOCCC[N@@H+]1CCC(NC(=O)C2=CC=C(C(=O)[O-])C=C2)C(C)C1	REAL300004647993	0	53	0.0	-79.03	410.62	8.94	-70.09
CCOCCC[N@H+]1CCC(NC(=O)C2=CC=C(C(=O)[O-])C=C2)C(C)C1	REAL300004647993	1	53	0.0	-79.04	410.62	8.94	-70.10
CCOCCC[N@@H+]1CCC(NC(=O)[C@H]2CC[C@@H](C(=O)[O-])C2)C(C)C1	REAL300004647994	0	56	0.0	-83.04	419.08	8.50	-74.54
CCOCCC[N@H+]1CCC(NC(=O)[C@H]2CC[C@@H](C(=O)[O-])C2)C(C)C1	REAL300004647994	1	56	0.0	-87.45	413.60	8.94	-78.51
CCOCCC[N@@H+]1CCC(NC(=O)C2=CC=CC(CC(=O)[O-])=C2)C(C)C1	REAL300004647995	0	56	0.0	-79.46	423.61	9.61	-69.85
CCOCCC[N@H+]1CCC(NC(=O)C2=CC=CC(CC(=O)[O-])=C2)C(C)C1	REAL300004647995	1	56	0.0	-81.46	432.82	9.71	-71.75
CCOCCC[N@@H+]1CCC(NC(=O)C2=C(CC(=O)[O-])OC=C2)C(C)C1	REAL300004647996	0	53	0.0	-78.10	403.85	7.76	-70.34
CCOCCC[N@H+]1CCC(NC(=O)C2=C(CC(=O)[O-])OC=C2)C(C)C1	REAL300004647996	1	53	0.0	-81.43	408.27	8.26	-73.17
CCOCCC[N@@H+]1CCC(NC(=O)C2=C(CC(=O)[O-])OC=C2C)C(C)C1	REAL300004647997	0	56	0.0	-63.69	430.71	8.38	-55.31
CCOCCC[N@H+]1CCC(NC(=O)C2=C(CC(=O)[O-])OC=C2C)C(C)C1	REAL300004647997	1	56	0.0	-51.87	430.27	8.61	-43.26
CCOCCC[N@@H+]1CCC(NC(=O)C2=CC(C(=O)[O-])=CC=N2)C(C)C1	REAL300004647998	0	52	0.0	-76.54	408.22	7.23	-69.31
CCOCCC[N@H+]1CCC(NC(=O)C2=CC(C(=O)[O-])=CC=N2)C(C)C1	REAL300004647998	1	52	0.0	-75.32	399.02	7.13	-68.19
CCOCCC[N@@H+]1CCC(NC(=O)C23CC(C(=O)[O-])(C2)C3)C(C)C1	REAL300004647999	0	54	0.0	-77.04	409.23	8.92	-68.12
CCOCCC[N@H+]1CCC(NC(=O)C23CC(C(=O)[O-])(C2)C3)C(C)C1	REAL300004647999	1	54	0.0	-75.83	404.84	8.41	-67.42
CCOCCC[N@@H+]1CCC(NC(=O)C2(C(=O)[O-])CCC2)C(C)C1	REAL300004648000	0	53	0.0	-51.05	387.44	8.04	-43.01
CCOCCC[N@H+]1CCC(NC(=O)C2(C(=O)[O-])CCC2)C(C)C1	REAL300004648000	1	53	0.0	-61.49	388.20	7.84	-53.65
CCOCCC[N@@H+]1CCC(NC(=O)C(C)(C)C(=O)[O-])C(C)C1	REAL300004648001	0	52	0.0	-79.11	381.31	8.05	-71.06
CCOCCC[N@H+]1CCC(NC(=O)C(C)(C)C(=O)[O-])C(C)C1	REAL300004648001	1	52	0.0	-82.36	380.73	8.28	-74.08
CCOCCC[N@@H+]1CCC(NC(=O)CC2CCC(C(=O)[O-])CC2)C(C)C1	REAL300004648002	0	62	0.0	-70.27	442.29	10.02	-60.25
CCOCCC[N@H+]1CCC(NC(=O)CC2CCC(C(=O)[O-])CC2)C(C)C1	REAL300004648002	1	62	0.0	-73.79	437.42	9.74	-64.05
CCOCCC[N@@H+]1CCC(NC(=O)C23CCC(C(=O)[O-])(CC2)C3)C(C)C1	REAL300004648003	0	60	0.0	-70.55	434.52	9.42	-61.13
CCOCCC[N@H+]1CCC(NC(=O)C23CCC(C(=O)[O-])(CC2)C3)C(C)C1	REAL300004648003	1	60	0.0	-75.83	439.42	9.71	-66.12
CCOCCC[N@@H+]1CCC(NC(=O)C23CCC(C(=O)[O-])(CC2)CC3)C(C)C1	REAL300004648004	0	63	0.0	-80.42	454.21	9.84	-70.58
CCOCCC[N@H+]1CCC(NC(=O)C23CCC(C(=O)[O-])(CC2)CC3)C(C)C1	REAL300004648004	1	63	0.0	-79.12	444.96	9.74	-69.38
CCOCCC[N@@H+]1CCC(NC(=O)CC(C)(C)CC(=O)[O-])C(C)C1	REAL300004648005	0	58	0.0	-76.16	419.81	8.37	-67.79
CCOCCC[N@H+]1CCC(NC(=O)CC(C)(C)CC(=O)[O-])C(C)C1	REAL300004648005	1	58	0.0	-78.43	414.97	8.78	-69.65
CCOCCC[N@@H+]1CCC(NC(=O)CCCC(=O)[O-])C(C)C1	REAL300004648006	0	52	0.0	-79.15	397.46	7.54	-71.61
CCOCCC[N@H+]1CCC(NC(=O)CCCC(=O)[O-])C(C)C1	REAL300004648006	1	52	0.0	-81.78	392.62	7.94	-73.84
CCOCCC[N@@H+]1CCC(NC(=O)CC(C)CC(=O)[O-])C(C)C1	REAL300004648007	0	55	0.0	-78.14	410.06	8.00	-70.14
CCOCCC[N@H+]1CCC(NC(=O)CC(C)CC(=O)[O-])C(C)C1	REAL300004648007	1	55	0.0	-80.88	405.22	8.40	-72.48
CCOCCC[N@@H+]1CCC(NC(=O)C2=CC=NC3=C(C(=O)[O-])C=NN32)C(C)C1	REAL300004648008	0	55	0.0	-81.44	423.26	8.15	-73.29
CCOCCC[N@H+]1CCC(NC(=O)C2=CC=NC3=C(C(=O)[O-])C=NN32)C(C)C1	REAL300004648008	1	55	0.0	-74.82	422.81	8.37	-66.45
CCOCCC[N@@H+]1CCC(NC(=O)C2=NOC(C(=O)[O-])=C2)C(C)C1	REAL300004648009	0	49	0.0	-66.95	386.68	6.93	-60.02
CCOCCC[N@H+]1CCC(NC(=O)C2=NOC(C(=O)[O-])=C2)C(C)C1	REAL300004648009	1	49	0.0	-67.47	382.29	6.41	-61.06
CCOCCC[N@@H+]1CCC(NC(=O)C2(C(=O)[O-])CCCC2)C(C)C1	REAL300004648010	0	56	0.0	-55.10	409.07	8.98	-46.12
CCOCCC[N@H+]1CCC(NC(=O)C2(C(=O)[O-])CCCC2)C(C)C1	REAL300004648010	1	56	0.0	-63.46	405.62	8.50	-54.96
CCOCCC[N@@H+]1CCC(NC(=O)C2=C(C)OC(C(=O)[O-])=C2)C(C)C1	REAL300004648011	0	53	0.0	-67.68	404.09	8.20	-59.48
CCOCCC[N@H+]1CCC(NC(=O)C2=C(C)OC(C(=O)[O-])=C2)C(C)C1	REAL300004648011	1	53	0.0	-69.42	408.93	8.51	-60.91
CCOCCC[N@@H+]1CCC(NC(=O)C2=CC(C)=C(C(=O)[O-])O2)C(C)C1	REAL300004648012	0	53	0.0	-62.19	405.33	8.03	-54.16
CCOCCC[N@H+]1CCC(NC(=O)C2=CC(C)=C(C(=O)[O-])O2)C(C)C1	REAL300004648012	1	53	0.0	-69.28	414.98	7.91	-61.37
CCOCCC[N@@H+]1CCC(NC(=O)CN2C=C(C(=O)[O-])C=N2)C(C)C1	REAL300004648013	0	53	0.0	-88.61	407.70	7.21	-81.40
CCOCCC[N@H+]1CCC(NC(=O)CN2C=C(C(=O)[O-])C=N2)C(C)C1	REAL300004648013	1	53	0.0	-83.83	408.18	6.99	-76.84
CCOCCC[N@@H+]1CCC(NC(=O)C2=CC=C(C=CC(=O)[O-])O2)C(C)C1	REAL300004648014	0	54	0.0	-71.35	420.97	8.41	-62.94
CCOCCC[N@H+]1CCC(NC(=O)C2=CC=C(C=CC(=O)[O-])O2)C(C)C1	REAL300004648014	1	54	0.0	-67.83	425.37	8.94	-58.89
CCOCCC[N@@H+]1CCC(NC(=O)C2(C(=O)[O-])CC3(CCC3)C2)C(C)C1	REAL300004648015	0	60	0.0	-53.14	436.62	9.77	-43.37
CCOCCC[N@H+]1CCC(NC(=O)C2(C(=O)[O-])CC3(CCC3)C2)C(C)C1	REAL300004648015	1	60	0.0	-57.09	431.86	9.76	-47.33
CCOCCC[N@@H+]1CCC(NC(=O)C2=CC=C(OCC(=O)[O-])C=C2)C(C)C1	REAL300004648016	0	57	0.0	-78.30	441.63	9.23	-69.07
CCOCCC[N@H+]1CCC(NC(=O)C2=CC=C(OCC(=O)[O-])C=C2)C(C)C1	REAL300004648016	1	57	0.0	-76.89	432.41	9.13	-67.76
CCOCCC[N@@H+]1CCC(NC(=O)CCSCC(=O)[O-])C(C)C1	REAL300004648017	0	53	0.0	-75.26	420.49	8.13	-67.13
CCOCCC[N@H+]1CCC(NC(=O)CCSCC(=O)[O-])C(C)C1	REAL300004648017	1	53	0.0	-76.38	415.65	8.53	-67.85
CCOCCC[N@@H+]1CCC(NC(=O)C2=CC=C(C(=O)[O-])C=N2)C(C)C1	REAL300004648018	0	52	0.0	-66.31	398.39	7.33	-58.98
CCOCCC[N@H+]1CCC(NC(=O)C2=CC=C(C(=O)[O-])C=N2)C(C)C1	REAL300004648018	1	52	0.0	-70.15	408.04	7.22	-62.93
CCOCCC[N@@H+]1CCC(NC(=O)COCC(=O)[O-])C(C)C1	REAL300004648019	0	50	0.0	-81.41	389.59	6.80	-74.61
CCOCCC[N@H+]1CCC(NC(=O)COCC(=O)[O-])C(C)C1	REAL300004648019	1	50	0.0	-83.97	384.75	7.20	-76.77
CCOCCC[N@@H+]1CCC(NC(=O)C2=CC(C(=O)[O-])=NN2C)C(C)C1	REAL300004648020	0	53	0.0	-77.20	403.74	6.52	-70.68
CCOCCC[N@H+]1CCC(NC(=O)C2=CC(C(=O)[O-])=NN2C)C(C)C1	REAL300004648020	1	53	0.0	-78.11	413.17	6.60	-71.51
CCOCCC[N@@H+]1CCC(NC(=O)[C@H]2C[C@@H](C)[C@H](C(=O)[O-])O2)C(C)C1	REAL300004648021	0	57	0.0	-82.38	423.64	8.35	-74.03
CCOCCC[N@H+]1CCC(NC(=O)[C@H]2C[C@@H](C)[C@H](C(=O)[O-])O2)C(C)C1	REAL300004648021	1	57	0.0	-82.76	423.68	8.34	-74.42
CCOCCC[N@@H+]1CCC(NC(=O)C(C)(C)CCC(=O)[O-])C(C)C1	REAL300004648022	0	58	0.0	-84.23	418.94	8.60	-75.63
CCOCCC[N@H+]1CCC(NC(=O)C(C)(C)CCC(=O)[O-])C(C)C1	REAL300004648022	1	58	0.0	-79.78	419.36	8.39	-71.39
CCOCCC[N@@H+]1CCC(NC(=O)C2=CC=C(CC(=O)[O-])C=C2)C(C)C1	REAL300004648023	0	56	0.0	-75.56	432.81	9.72	-65.84
CCOCCC[N@H+]1CCC(NC(=O)C2=CC=C(CC(=O)[O-])C=C2)C(C)C1	REAL300004648023	1	56	0.0	-76.07	432.81	9.72	-66.35
CCOCCC[N@@H+]1CCC(NC(=O)C2=CC=C(C=CC(=O)[O-])C=C2)C(C)C1	REAL300004648024	0	57	0.0	-80.09	442.70	10.24	-69.85
CCOCCC[N@H+]1CCC(NC(=O)C2=CC=C(C=CC(=O)[O-])C=C2)C(C)C1	REAL300004648024	1	57	0.0	-78.78	433.49	10.14	-68.64
CCOCCC[N@@H+]1CCC(NC(=O)C=CC2=CC(C(=O)[O-])=CO2)C(C)C1	REAL300004648025	0	54	0.0	-77.25	420.50	8.29	-68.96
CCOCCC[N@H+]1CCC(NC(=O)C=CC2=CC(C(=O)[O-])=CO2)C(C)C1	REAL300004648025	1	54	0.0	-78.55	429.70	8.39	-70.16
CCOCCC[N@@H+]1CCC(NC(=O)C2=CC=CC=C2CCC(=O)[O-])C(C)C1	REAL300004648026	0	59	0.0	-81.01	445.30	10.45	-70.56
CCOCCC[N@H+]1CCC(NC(=O)C2=CC=CC=C2CCC(=O)[O-])C(C)C1	REAL300004648026	1	59	0.0	-87.61	435.63	10.56	-77.05
CCOCCC[N@@H+]1CCC(NC(=O)COCC2=C(C(=O)[O-])N=CO2)C(C)C1	REAL300004648027	0	56	0.0	-89.39	433.75	4.80	-84.59
CCOCCC[N@H+]1CCC(NC(=O)COCC2=C(C(=O)[O-])N=CO2)C(C)C1	REAL300004648027	1	56	0.0	-85.29	434.18	4.58	-80.71
CCOCCC[N@@H+]1CCC(NC(=O)C=CC2=CC=C(C(=O)[O-])O2)C(C)C1	REAL300004648028	0	54	0.0	-74.50	422.04	8.64	-65.86
CCOCCC[N@H+]1CCC(NC(=O)C=CC2=CC=C(C(=O)[O-])O2)C(C)C1	REAL300004648028	1	54	0.0	-75.45	431.23	8.74	-66.71
CCOCCC[N@@H+]1CCC(NC(=O)[C@H]2CC[C@@H](C(=O)[O-])C2)C(C)C1	REAL300004648029	0	56	0.0	-83.04	419.08	8.50	-74.54
CCOCCC[N@H+]1CCC(NC(=O)[C@H]2CC[C@@H](C(=O)[O-])C2)C(C)C1	REAL300004648029	1	56	0.0	-87.45	413.60	8.94	-78.51
CCOCCC[N@@H+]1CCC(NC(=O)C2=CC=C(C)C(C(=O)[O-])=C2)C(C)C1	REAL300004648030	0	56	0.0	-86.71	421.48	9.47	-77.24
CCOCCC[N@H+]1CCC(NC(=O)C2=CC=C(C)C(C(=O)[O-])=C2)C(C)C1	REAL300004648030	1	56	0.0	-92.80	425.85	9.99	-82.81
CCOCCC[N@@H+]1CCC(NC(=O)C2=CN=CC(C(=O)[O-])=C2)C(C)C1	REAL300004648031	0	52	0.0	-78.29	396.59	7.05	-71.24
CCOCCC[N@H+]1CCC(NC(=O)C2=CN=CC(C(=O)[O-])=C2)C(C)C1	REAL300004648031	1	52	0.0	-80.12	405.80	7.15	-72.97
CCOCCC[N@@H+]1CCC(NC(=O)C2=CC(C(=O)[O-])=CN=C2C)C(C)C1	REAL300004648032	0	55	0.0	-61.09	412.40	7.93	-53.16
CCOCCC[N@H+]1CCC(NC(=O)C2=CC(C(=O)[O-])=CN=C2C)C(C)C1	REAL300004648032	1	55	0.0	-61.05	412.40	7.93	-53.12
CCOCCC[N@@H+]1CCC(NC(=O)CN2C=CC(C(=O)[O-])=N2)C(C)C1	REAL300004648033	0	53	0.0	-99.05	411.91	7.51	-91.54
CCOCCC[N@H+]1CCC(NC(=O)CN2C=CC(C(=O)[O-])=N2)C(C)C1	REAL300004648033	1	53	0.0	-94.65	416.71	7.10	-87.55
CCOCCC[N@@H+]1CCC(NC(=O)CCCN2C=CC(C(=O)[O-])=N2)C(C)C1	REAL300004648034	0	59	0.0	-95.38	460.32	8.48	-86.90
CCOCCC[N@H+]1CCC(NC(=O)CCCN2C=CC(C(=O)[O-])=N2)C(C)C1	REAL300004648034	1	59	0.0	-100.21	450.64	8.59	-91.62
CCOCCC[N@@H+]1CCC(NC(=O)[C@H]2CC[C@H]2C(=O)[O-])C(C)C1	REAL300004648035	0	53	0.0	-61.81	399.19	7.90	-53.91
CCOCCC[N@H+]1CCC(NC(=O)[C@H]2CC[C@H]2C(=O)[O-])C(C)C1	REAL300004648035	1	53	0.0	-65.84	398.13	7.72	-58.12
CCOCCC[N@@H+]1CCC(NC(=O)[C@H]2CC[C@@H](CCC(=O)[O-])O2)C(C)C1	REAL300004648036	0	60	0.0	-82.86	445.24	8.78	-74.08
CCOCCC[N@H+]1CCC(NC(=O)[C@H]2CC[C@@H](CCC(=O)[O-])O2)C(C)C1	REAL300004648036	1	60	0.0	-87.69	444.81	9.00	-78.69
CCOCCC[N@@H+]1CCC(NC(=O)CC[C@@H]2C[C@H](C(=O)[O-])CO2)C(C)C1	REAL300004648037	0	60	0.0	-76.51	452.81	7.75	-68.76
CCOCCC[N@H+]1CCC(NC(=O)CC[C@@H]2C[C@H](C(=O)[O-])CO2)C(C)C1	REAL300004648037	1	60	0.0	-79.44	447.99	8.17	-71.27
CCOCCC[N@@H+]1CCC(NC(=O)[C@H]2CC[C@H]2C(=O)[O-])C(C)C1	REAL300004648038	0	53	0.0	-61.81	399.19	7.90	-53.91
CCOCCC[N@H+]1CCC(NC(=O)[C@H]2CC[C@H]2C(=O)[O-])C(C)C1	REAL300004648038	1	53	0.0	-65.84	398.13	7.72	-58.12
CCOCCC[N@@H+]1CCC(NC(=O)[C@H]2C[C@H]2C(=O)[O-])C(C)C1	REAL300004648039	0	50	0.0	-69.28	375.74	7.49	-61.79
CCOCCC[N@H+]1CCC(NC(=O)[C@H]2C[C@H]2C(=O)[O-])C(C)C1	REAL300004648039	1	50	0.0	-84.55	379.77	7.83	-76.72
CCOCCC[N@@H+]1CCC(NC(=O)C2=C(C)C=C(C(=O)[O-])O2)C(C)C1	REAL300004648040	0	53	0.0	-62.22	405.19	8.13	-54.09
CCOCCC[N@H+]1CCC(NC(=O)C2=C(C)C=C(C(=O)[O-])O2)C(C)C1	REAL300004648040	1	53	0.0	-69.27	414.88	8.02	-61.25
CCOCCC[N@@H+]1CCC(NC(=O)[C@@H]2C3C=CC(CC3)[C@@H]2C(=O)[O-])C(C)C1	REAL300004648041	0	61	0.0	-72.26	435.40	10.16	-62.10
CCOCCC[N@H+]1CCC(NC(=O)[C@@H]2C3C=CC(CC3)[C@@H]2C(=O)[O-])C(C)C1	REAL300004648041	1	61	0.0	-77.60	429.32	10.62	-66.98
CCOCCC[N@@H+]1CCC(NC(=O)C(CC)C(=O)[O-])C(C)C1	REAL300004648042	0	52	0.0	-63.90	386.22	7.28	-56.62
CCOCCC[N@H+]1CCC(NC(=O)C(CC)C(=O)[O-])C(C)C1	REAL300004648042	1	52	0.0	-60.24	385.74	7.49	-52.75
CCOCCC[N@@H+]1CCC(NC(=O)C(C(=O)[O-])C(C)C)C(C)C1	REAL300004648043	0	55	0.0	-60.02	396.87	7.93	-52.09
CCOCCC[N@H+]1CCC(NC(=O)C(C(=O)[O-])C(C)C)C(C)C1	REAL300004648043	1	55	0.0	-68.58	396.33	7.82	-60.76
CCOCCC[N@@H+]1CCC(NC(=O)[C@H]2CCCC[C@H]2C(=O)[O-])C(C)C1	REAL300004648044	0	59	0.0	-84.52	419.21	10.10	-74.42
CCOCCC[N@H+]1CCC(NC(=O)[C@H]2CCCC[C@H]2C(=O)[O-])C(C)C1	REAL300004648044	1	59	0.0	-77.66	414.35	9.80	-67.86
CCOCCC[N@@H+]1CCC(NC(=O)CN2CCCC(C(=O)[O-])C2)C(C)C1	REAL300004648045	1	61	0.0	-80.53	440.73	7.03	-73.50
CCOCCC[N@H+]1CCC(NC(=O)CN2CCCC(C(=O)[O-])C2)C(C)C1	REAL300004648045	1	61	0.0	-83.62	435.83	6.75	-76.87
CCOCCC[N@@H+]1CCC(NC(=O)[C@@H]2C[C@H]2C(=O)[O-])C(C)C1	REAL300004648046	0	50	0.0	-72.59	377.34	7.58	-65.01
CCOCCC[N@H+]1CCC(NC(=O)[C@@H]2C[C@H]2C(=O)[O-])C(C)C1	REAL300004648046	1	50	0.0	-74.61	387.00	7.46	-67.15
CCOCCC[N@@H+]1CCC(NC(=O)C2(C(=O)[O-])CC2C2=CC=CC=C2)C(C)C1	REAL300004648047	0	60	0.0	-57.19	445.81	11.44	-45.75
CCOCCC[N@H+]1CCC(NC(=O)C2(C(=O)[O-])CC2C2=CC=CC=C2)C(C)C1	REAL300004648047	1	60	0.0	-58.66	447.81	11.38	-47.28
CCOCCC[N@@H+]1CCC(NC(=O)C2CC3(CC3C(=O)[O-])C2)C(C)C1	REAL300004648048	0	57	0.0	-77.38	423.79	9.42	-67.96
CCOCCC[N@H+]1CCC(NC(=O)C2CC3(CC3C(=O)[O-])C2)C(C)C1	REAL300004648048	1	57	0.0	-76.71	433.39	9.31	-67.40
CCOCCC[N@@H+]1CCC(NC(=O)[C@H]2C[C@@H](C(=O)[O-])C2)C(C)C1	REAL300004648049	0	53	0.0	-80.18	397.53	8.34	-71.84
CCOCCC[N@H+]1CCC(NC(=O)[C@H]2C[C@@H](C(=O)[O-])C2)C(C)C1	REAL300004648049	1	53	0.0	-77.67	393.56	7.84	-69.83
CCOCCC[N@@H+]1CCC(NC(=O)[C@H]2C[C@]2(C(=O)[O-])C(C)C)C(C)C1	REAL300004648050	0	59	0.0	-78.31	443.88	9.99	-68.32
CCOCCC[N@H+]1CCC(NC(=O)[C@H]2C[C@]2(C(=O)[O-])C(C)C)C(C)C1	REAL300004648050	1	59	0.0	-81.01	430.76	9.04	-71.97
CCOCCC[N@@H+]1CCC(NC(=O)C2=CC(C(=O)[O-])=CC=C2C)C(C)C1	REAL300004648051	0	56	0.0	-61.85	416.98	9.74	-52.11
CCOCCC[N@H+]1CCC(NC(=O)C2=CC(C(=O)[O-])=CC=C2C)C(C)C1	REAL300004648051	1	56	0.0	-61.29	416.97	9.74	-51.55
CCOCCC[N@@H+]1CCC(NC(=O)C2CC(C)(C(=O)[O-])C2)C(C)C1	REAL300004648052	0	56	0.0	-70.76	410.59	8.25	-62.51
CCOCCC[N@H+]1CCC(NC(=O)C2CC(C)(C(=O)[O-])C2)C(C)C1	REAL300004648052	1	56	0.0	-70.41	410.58	8.25	-62.16
CCOCCC[N@@H+]1CCC(NC(=O)C2=C(C(=O)[O-])SC=C2)C(C)C1	REAL300004648053	0	50	0.0	-82.37	389.18	8.78	-73.59
CCOCCC[N@H+]1CCC(NC(=O)C2=C(C(=O)[O-])SC=C2)C(C)C1	REAL300004648053	1	50	0.0	-86.59	388.40	9.00	-77.59
CCOCCC[N@@H+]1CCC(NC(=O)C2=CC(C(=O)[O-])=NN2)C(C)C1	REAL300004648054	0	50	0.0	-83.04	384.82	5.48	-77.56
CCOCCC[N@H+]1CCC(NC(=O)C2=CC(C(=O)[O-])=NN2)C(C)C1	REAL300004648054	1	50	0.0	-84.26	389.67	5.78	-78.48
CCOCCC[N@@H+]1CCC(NC(=O)C2=CN=CC(C(=O)[O-])=C2C)C(C)C1	REAL300004648055	0	55	0.0	-79.05	406.62	7.83	-71.22
CCOCCC[N@H+]1CCC(NC(=O)C2=CN=CC(C(=O)[O-])=C2C)C(C)C1	REAL300004648055	1	55	0.0	-80.55	411.47	8.13	-72.42
CCCC(C(=O)[O-])C(=O)NC1CC[N@H+](CCCOCC)CC1C	REAL300004648056	0	55	0.0	-54.85	407.24	8.27	-46.58
CCCC(C(=O)[O-])C(=O)NC1CC[N@@H+](CCCOCC)CC1C	REAL300004648056	1	55	0.0	-61.44	401.72	8.29	-53.15
CCOCCC[N@@H+]1CCC(NC(=O)C2=CC=C(C(=O)[O-])C=C2C)C(C)C1	REAL300004648057	0	56	0.0	-77.96	417.43	9.52	-68.44
CCOCCC[N@H+]1CCC(NC(=O)C2=CC=C(C(=O)[O-])C=C2C)C(C)C1	REAL300004648057	1	56	0.0	-78.55	416.97	9.74	-68.81
CCOCCC[N@@H+]1CCC(NC(=O)C2=CC=C(C(=O)[O-])C=C2Cl)C(C)C1	REAL300004648058	0	53	0.0	-77.85	413.44	9.56	-68.29
CCOCCC[N@H+]1CCC(NC(=O)C2=CC=C(C(=O)[O-])C=C2Cl)C(C)C1	REAL300004648058	1	53	0.0	-77.88	413.43	9.56	-68.32
CCOCCC[N@@H+]1CCC(NC(=O)C2CC3(CC(C(=O)[O-])C3)C2)C(C)C1	REAL300004648059	0	60	0.0	-82.00	446.74	10.21	-71.79
CCOCCC[N@H+]1CCC(NC(=O)C2CC3(CC(C(=O)[O-])C3)C2)C(C)C1	REAL300004648059	1	60	0.0	-78.47	442.34	9.70	-68.77
CCOCCC[N@@H+]1CCC(NC(=O)C2=CC(OC)=CC(C(=O)[O-])=N2)C(C)C1	REAL300004648060	0	56	0.0	-66.34	429.26	6.43	-59.91
CCOCCC[N@H+]1CCC(NC(=O)C2=CC(OC)=CC(C(=O)[O-])=N2)C(C)C1	REAL300004648060	1	56	0.0	-66.58	438.48	6.54	-60.04
CCOCCC[N@@H+]1CCC(NC(=O)C2=CC=C(C(=O)[O-])N2C)C(C)C1	REAL300004648061	0	54	0.0	-77.72	403.96	8.04	-69.68
CCOCCC[N@H+]1CCC(NC(=O)C2=CC=C(C(=O)[O-])N2C)C(C)C1	REAL300004648061	1	54	0.0	-80.20	408.35	8.57	-71.63
CCOCCC[N@@H+]1CCC(NC(=O)C2(C(=O)[O-])CC=CC2)C(C)C1	REAL300004648062	0	54	0.0	-64.24	397.88	8.38	-55.86
CCOCCC[N@H+]1CCC(NC(=O)C2(C(=O)[O-])CC=CC2)C(C)C1	REAL300004648062	1	54	0.0	-62.18	397.72	8.58	-53.60
CCOCCC[N@@H+]1CCC(NC(=O)C2=CC=C(CCC(=O)[O-])C=C2)C(C)C1	REAL300004648063	0	59	0.0	-77.55	454.21	10.52	-67.03
CCOCCC[N@H+]1CCC(NC(=O)C2=CC=C(CCC(=O)[O-])C=C2)C(C)C1	REAL300004648063	1	59	0.0	-77.73	454.21	10.52	-67.21
CCOCCC[N@@H+]1CCC(NC(=O)C2=C(C(=O)[O-])C(C)=NN2)C(C)C1	REAL300004648064	0	53	0.0	-78.66	396.98	6.65	-72.01
CCOCCC[N@H+]1CCC(NC(=O)C2=C(C(=O)[O-])C(C)=NN2)C(C)C1	REAL300004648064	1	53	0.0	-83.27	401.35	7.18	-76.09
CCOCCC[N@@H+]1CCC(NC(=O)CC2(CC(=O)[O-])CC2)C(C)C1	REAL300004648065	0	56	0.0	-70.90	413.55	8.78	-62.12
CCOCCC[N@H+]1CCC(NC(=O)CC2(CC(=O)[O-])CC2)C(C)C1	REAL300004648065	1	56	0.0	-70.14	424.32	8.68	-61.46
CCOCCC[N@@H+]1CCC(NC(=O)C2CC3(C2)C(C(=O)[O-])C3(F)F)C(C)C1	REAL300004648066	0	57	0.0	-68.89	435.53	9.34	-59.55
CCOCCC[N@H+]1CCC(NC(=O)C2CC3(C2)C(C(=O)[O-])C3(F)F)C(C)C1	REAL300004648066	1	57	0.0	-76.47	444.70	9.44	-67.03
CCOCCC[N@@H+]1CCC(NC(=O)C2=CSC(C(=O)[O-])=N2)C(C)C1	REAL300004648067	0	49	0.0	-65.57	391.08	5.98	-59.59
CCOCCC[N@H+]1CCC(NC(=O)C2=CSC(C(=O)[O-])=N2)C(C)C1	REAL300004648067	1	49	0.0	-59.88	395.48	6.50	-53.38
CCOCCC[N@@H+]1CCC(NC(=O)C(OC)C(=O)[O-])C(C)C1	REAL300004648068	0	50	0.0	-64.85	376.81	6.57	-58.28
CCOCCC[N@H+]1CCC(NC(=O)C(OC)C(=O)[O-])C(C)C1	REAL300004648068	1	50	0.0	-56.16	376.33	6.78	-49.38
CCOCCC[N@@H+]1CCC(NC(=O)[C@@]2(C)C[C@H]2C(=O)[O-])C(C)C1	REAL300004648069	0	53	0.0	-80.93	395.00	8.28	-72.65
CCOCCC[N@H+]1CCC(NC(=O)[C@@]2(C)C[C@H]2C(=O)[O-])C(C)C1	REAL300004648069	1	53	0.0	-59.15	396.87	7.98	-51.17
CCOCCC[N@@H+]1CCC(NC(=O)C2=C(C)SC(C(=O)[O-])=C2)C(C)C1	REAL300004648070	0	53	0.0	-69.30	410.69	8.68	-60.62
CCOCCC[N@H+]1CCC(NC(=O)C2=C(C)SC(C(=O)[O-])=C2)C(C)C1	REAL300004648070	1	53	0.0	-65.40	415.06	9.20	-56.20
CCOCCC[N@@H+]1CCC(NC(=O)C2=C(F)C=CC(C(=O)[O-])=C2C)C(C)C1	REAL300004648071	0	56	0.0	-69.29	425.35	9.14	-60.15
CCOCCC[N@H+]1CCC(NC(=O)C2=C(F)C=CC(C(=O)[O-])=C2C)C(C)C1	REAL300004648071	1	56	0.0	-72.35	438.68	9.34	-63.01
CCOCCC[N@@H+]1CCC(NC(=O)CCC2=CC=CN=C2C(=O)[O-])C(C)C1	REAL300004648072	0	58	0.0	-82.28	439.42	8.81	-73.47
CCOCCC[N@H+]1CCC(NC(=O)CCC2=CC=CN=C2C(=O)[O-])C(C)C1	REAL300004648072	1	58	0.0	-75.87	439.41	8.80	-67.07
CCOCCC[N@@H+]1CCC(NC(=O)C23CC(C(=O)[O-])(C2)CO3)C(C)C1	REAL300004648073	0	55	0.0	-71.07	411.15	6.63	-64.44
CCOCCC[N@H+]1CCC(NC(=O)C23CC(C(=O)[O-])(C2)CO3)C(C)C1	REAL300004648073	1	55	0.0	-72.84	420.84	6.51	-66.33
CCOCCC[N@@H+]1CCC(NC(=O)C(C)C(=O)[O-])C(C)C1	REAL300004648074	0	49	0.0	-80.67	366.92	8.02	-72.65
CCOCCC[N@H+]1CCC(NC(=O)C(C)C(=O)[O-])C(C)C1	REAL300004648074	1	49	0.0	-79.76	361.96	7.70	-72.06
CCOCCC[N@@H+]1CCC(NC(=O)/C=C/C2=CC=C(C(=O)[O-])C=C2)C(C)C1	REAL300004648075	0	57	0.0	-82.79	435.50	10.25	-72.54
CCOCCC[N@H+]1CCC(NC(=O)/C=C/C2=CC=C(C(=O)[O-])C=C2)C(C)C1	REAL300004648075	1	57	0.0	-83.70	440.33	10.55	-73.15
CCOCCC[N@@H+]1CCC(NC(=O)C2(C(=O)[O-])CC2C)C(C)C1	REAL300004648076	0	53	0.0	-52.00	387.41	8.18	-43.82
CCOCCC[N@H+]1CCC(NC(=O)C2(C(=O)[O-])CC2C)C(C)C1	REAL300004648076	1	53	0.0	-49.05	387.42	8.33	-40.72
CCOCCC[N@@H+]1CCC(NC(=O)C2(C(=O)[O-])CC3(CCC3)C2)C(C)C1	REAL300004648077	0	60	0.0	-53.14	436.62	9.77	-43.37
CCOCCC[N@H+]1CCC(NC(=O)C2(C(=O)[O-])CC3(CCC3)C2)C(C)C1	REAL300004648077	1	60	0.0	-57.09	431.86	9.76	-47.33
CCOCCC[N@@H+]1CCC(NC(=O)C2=C(C(=O)[O-])C=NN2C)C(C)C1	REAL300004648078	0	53	0.0	-76.32	407.30	6.27	-70.05
CCOCCC[N@H+]1CCC(NC(=O)C2=C(C(=O)[O-])C=NN2C)C(C)C1	REAL300004648078	1	53	0.0	-78.25	406.85	6.49	-71.76
CCOCCC[N@@H+]1CCC(NC(=O)C2=CC3=C(N2)C(C(=O)[O-])=CS3)C(C)C1	REAL300004648079	0	54	0.0	-70.92	435.79	7.95	-62.97
CCOCCC[N@H+]1CCC(NC(=O)C2=CC3=C(N2)C(C(=O)[O-])=CS3)C(C)C1	REAL300004648079	1	54	0.0	-66.53	430.97	8.37	-58.16
CCOCCC[N@@H+]1CCC(NC(=O)C2=CC3=C(C=C(C(=O)[O-])S3)N2)C(C)C1	REAL300004648080	0	54	0.0	-79.66	426.31	8.21	-71.45
CCOCCC[N@H+]1CCC(NC(=O)C2=CC3=C(C=C(C(=O)[O-])S3)N2)C(C)C1	REAL300004648080	1	54	0.0	-80.81	431.17	8.50	-72.31
CCOCCC[N@@H+]1CCC(NC(=O)C2=CC3=C(N2)C(C(=O)[O-])=CO3)C(C)C1	REAL300004648081	0	54	0.0	-72.32	427.16	7.09	-65.23
CCOCCC[N@H+]1CCC(NC(=O)C2=CC3=C(N2)C(C(=O)[O-])=CO3)C(C)C1	REAL300004648081	1	54	0.0	-68.67	422.34	7.51	-61.16
CCOCCC[N@@H+]1CCC(NC(=O)C2=CC=CC(C(=O)[O-])=C2C)C(C)C1	REAL300004648082	0	56	0.0	-87.15	411.12	9.63	-77.52
CCOCCC[N@H+]1CCC(NC(=O)C2=CC=CC(C(=O)[O-])=C2C)C(C)C1	REAL300004648082	1	56	0.0	-84.65	420.79	9.50	-75.15
CCOCCC[N@@H+]1CCC(NC(=O)C=CC2=CC=C(C(=O)[O-])N=C2)C(C)C1	REAL300004648083	0	56	0.0	-83.58	431.25	8.47	-75.11
CCOCCC[N@H+]1CCC(NC(=O)C=CC2=CC=C(C(=O)[O-])N=C2)C(C)C1	REAL300004648083	1	56	0.0	-82.41	431.70	8.25	-74.16
C=C1CCC1(C(=O)[O-])C(=O)NC1CC[N@@H+](CCCOCC)CC1C	REAL300004648084	0	54	0.0	-61.96	404.61	8.77	-53.19
C=C1CCC1(C(=O)[O-])C(=O)NC1CC[N@H+](CCCOCC)CC1C	REAL300004648084	1	54	0.0	-64.59	410.82	8.40	-56.19
CCOCCC[N@@H+]1CCC(NC(=O)C2=CC(C(=O)[O-])=CS2)C(C)C1	REAL300004648085	0	50	0.0	-81.46	394.63	7.86	-73.60
CCOCCC[N@H+]1CCC(NC(=O)C2=CC(C(=O)[O-])=CS2)C(C)C1	REAL300004648085	1	50	0.0	-85.12	399.02	8.37	-76.75
CCOCCC[N@@H+]1CCC(NC(=O)[C@@H]2[C@H]3CC[C@H](O3)[C@@H]2C(=O)[O-])C(C)C1	REAL300004648086	0	58	0.0	-71.83	421.62	7.12	-64.71
CCOCCC[N@H+]1CCC(NC(=O)[C@@H]2[C@H]3CC[C@H](O3)[C@@H]2C(=O)[O-])C(C)C1	REAL300004648086	1	58	0.0	-69.39	430.87	7.38	-62.01
CCOCCC[N@@H+]1CCC(NC(=O)C2=CC=CC3=C(C(=O)[O-])C=CC=C23)C(C)C1	REAL300004648087	0	59	0.0	-86.25	436.96	11.14	-75.11
CCOCCC[N@H+]1CCC(NC(=O)C2=CC=CC3=C(C(=O)[O-])C=CC=C23)C(C)C1	REAL300004648087	1	59	0.0	-87.66	441.80	11.43	-76.23
CCOCCC[N@@H+]1CCC(NC(=O)[C@@]2(C(C)C)C[C@H]2C(=O)[O-])C(C)C1	REAL300004648088	0	59	0.0	-69.63	429.59	8.97	-60.66
CCOCCC[N@H+]1CCC(NC(=O)[C@@]2(C(C)C)C[C@H]2C(=O)[O-])C(C)C1	REAL300004648088	1	59	0.0	-46.48	425.69	9.21	-37.27
CCOCCC[N@@H+]1CCC(NC(=O)CC2=CC=C(C(=O)[O-])C=C2C)C(C)C1	REAL300004648089	0	59	0.0	-93.58	447.19	10.48	-83.10
CCOCCC[N@H+]1CCC(NC(=O)CC2=CC=C(C(=O)[O-])C=C2C)C(C)C1	REAL300004648089	1	59	0.0	-87.31	442.77	9.98	-77.33
CCOCCC[N@@H+]1CCC(NC(=O)CC2=CC(C(=O)[O-])=CS2)C(C)C1	REAL300004648090	0	53	0.0	-89.09	417.19	8.87	-80.22
CCOCCC[N@H+]1CCC(NC(=O)CC2=CC(C(=O)[O-])=CS2)C(C)C1	REAL300004648090	1	53	0.0	-85.22	426.84	8.75	-76.47
CCOCCC[N@@H+]1CCC(NC(=O)CC2=CC=C(C(=O)[O-])C(F)=C2)C(C)C1	REAL300004648091	0	56	0.0	-94.95	435.05	10.04	-84.91
CCOCCC[N@H+]1CCC(NC(=O)CC2=CC=C(C(=O)[O-])C(F)=C2)C(C)C1	REAL300004648091	1	56	0.0	-95.07	430.15	9.77	-85.30
CCOCCC[N@@H+]1CCC(NC(=O)[C@H]2[C@@H](C(=O)[O-])C2(C)C)C(C)C1	REAL300004648092	0	56	0.0	-67.18	413.34	8.95	-58.23
CCOCCC[N@H+]1CCC(NC(=O)[C@H]2[C@@H](C(=O)[O-])C2(C)C)C(C)C1	REAL300004648092	1	56	0.0	-69.68	417.28	8.48	-61.20
CCOCCC[N@@H+]1CCC(NC(=O)C23CCC(C(=O)[O-])(CC2)CC3)C(C)C1	REAL300004648093	0	63	0.0	-80.42	454.21	9.84	-70.58
CCOCCC[N@H+]1CCC(NC(=O)C23CCC(C(=O)[O-])(CC2)CC3)C(C)C1	REAL300004648093	1	63	0.0	-79.12	444.96	9.74	-69.38
O=C([O-])C1CCC[N@@H+](CC(=O)N(CCO)CCC2=CC=CC=C2)C1	REAL300004648159	0	50	0.0	-44.97	382.42	8.19	-36.78
O=C([O-])C1CCC[N@H+](CC(=O)N(CCO)CCC2=CC=CC=C2)C1	REAL300004648159	1	50	0.0	-50.43	379.34	7.97	-42.46
CC1=NC=C2C(=N1)CCCC2NC(=O)C[N@@H+]1CCCC(C(=O)[O-])C1	REAL300004648273	0	48	0.0	-52.32	361.00	7.02	-45.30
CC1=NC=C2C(=N1)CCCC2NC(=O)C[N@H+]1CCCC(C(=O)[O-])C1	REAL300004648273	1	48	0.0	-53.13	362.03	7.03	-46.10
C[NH+](C)CCOC1=CC=CC=C1N1CCN(C(=O)C2=CC=C(C(=O)[O-])C=C2)CC1	REAL300004648321	0	56	0.0	-73.63	428.07	9.86	-63.77
C[NH+](C)CCOC1=CC=CC=C1N1CCN(C(=O)C2=CC=CC(C(=O)[O-])=C2)CC1	REAL300004648322	0	56	0.0	-88.08	431.80	9.86	-78.22
C[NH+](C)CCOC1=CC=CC=C1N1CCN(C(=O)C2=CC=CC(C(=O)[O-])=N2)CC1	REAL300004648323	0	55	0.0	-48.77	423.88	8.90	-39.87
C[NH+](C)CCOC1=CC=CC=C1N1CCN(C(=O)C2=CC=NC(C(=O)[O-])=C2)CC1	REAL300004648324	0	55	0.0	-89.42	427.54	8.11	-81.31
C[NH+](C)CCOC1=CC=CC=C1N1CCN(C(=O)C2=CC=C(C(=O)[O-])O2)CC1	REAL300004648325	0	53	0.0	-63.25	416.84	8.55	-54.70
C[NH+](C)CCOC1=CC=CC=C1N1CCN(C(=O)C2(C(=O)[O-])CC2)CC1	REAL300004648326	0	53	0.0	-60.92	405.16	8.43	-52.49
C[NH+](C)CCOC1=CC=CC=C1N1CCN(C(=O)C2(C(=O)[O-])CC2)CC1	REAL300004648327	0	53	0.0	-60.92	405.16	8.43	-52.49
C[NH+](C)CCOC1=CC=CC=C1N1CCN(C(=O)C2=CC=C(C(=O)[O-])N=C2)CC1	REAL300004648328	0	55	0.0	-80.08	422.62	8.06	-72.02
C[NH+](C)CCOC1=CC=CC=C1N1CCN(C(=O)C2=CC=C(C(=O)[O-])C=N2)CC1	REAL300004648329	0	55	0.0	-69.28	423.49	9.00	-60.28
C[NH+](C)CCOC1=CC=CC=C1N1CCN(C(=O)CC(C)(C)CC(=O)[O-])CC1	REAL300004648330	0	61	0.0	-77.46	437.75	9.65	-67.81
C[NH+](C)CCOC1=CC=CC=C1N1CCN(C(=O)C2=CN=C(C(=O)[O-])C=N2)CC1	REAL300004648331	0	54	0.0	-68.17	423.47	7.15	-61.02
C[NH+](C)CCOC1=CC=CC=C1N1CCN(C(=O)C2=CC=C(C(=O)[O-])C=C2)CC1	REAL300004648332	0	56	0.0	-73.63	428.07	9.86	-63.77
C[NH+](C)CCOC1=CC=CC=C1N1CCN(C(=O)[C@H]2CC[C@@H](C(=O)[O-])C2)CC1	REAL300004648333	0	59	0.0	-80.59	433.11	9.60	-70.99
C[NH+](C)CCOC1=CC=CC=C1N1CCN(C(=O)C2=CC(C(=O)[O-])=CC=N2)CC1	REAL300004648334	0	55	0.0	-80.05	423.40	8.94	-71.11
C[NH+](C)CCOC1=CC=CC=C1N1CCN(C(=O)C23CC(C(=O)[O-])(C2)C3)CC1	REAL300004648335	0	57	0.0	-73.57	431.75	9.61	-63.96
C[NH+](C)CCOC1=CC=CC=C1N1CCN(C(=O)C2(C(=O)[O-])CCC2)CC1	REAL300004648336	0	56	0.0	-58.64	414.74	8.83	-49.81
C[NH+](C)CCOC1=CC=CC=C1N1CCN(C(=O)C(C)(C)C(=O)[O-])CC1	REAL300004648337	0	55	0.0	-64.86	403.34	8.12	-56.74
C[NH+](C)CCOC1=CC=CC=C1N1CCN(C(=O)CC(C)(C)CC(=O)[O-])CC1	REAL300004648338	0	61	0.0	-77.46	437.75	9.65	-67.81
C[NH+](C)CCOC1=CC=CC=C1N1CCN(C(=O)CCCC(=O)[O-])CC1	REAL300004648339	0	55	0.0	-81.82	415.40	8.83	-72.99
CC(CC(=O)[O-])CC(=O)N1CCN(C2=CC=CC=C2OCC[NH+](C)C)CC1	REAL300004648340	0	58	0.0	-76.99	428.04	9.31	-67.68
C[NH+](C)CCOC1=CC=CC=C1N1CCN(C(=O)C2=NOC(C(=O)[O-])=C2)CC1	REAL300004648341	0	52	0.0	-65.88	411.31	8.07	-57.81
C[NH+](C)CCOC1=CC=CC=C1N1CCN(C(=O)C2(C(=O)[O-])CCCC2)CC1	REAL300004648342	0	59	0.0	-59.52	424.11	9.27	-50.25
C[NH+](C)CCOC1=CC=CC=C1N1CCN(C(=O)CCSCC(=O)[O-])CC1	REAL300004648343	0	56	0.0	-74.70	438.48	9.41	-65.29
C[NH+](C)CCOC1=CC=CC=C1N1CCN(C(=O)C2=CC=C(C(=O)[O-])C=N2)CC1	REAL300004648344	0	55	0.0	-69.28	423.49	9.00	-60.28
C[NH+](C)CCOC1=CC=CC=C1N1CCN(C(=O)COCC(=O)[O-])CC1	REAL300004648345	0	53	0.0	-86.00	407.58	8.10	-77.90
C[NH+](C)CCOC1=CC=CC=C1N1CCN(C(=O)C(C)(C)CCC(=O)[O-])CC1	REAL300004648346	0	61	0.0	-79.06	438.54	9.21	-69.85
C[NH+](C)CCOC1=CC=CC=C1N1CCN(C(=O)[C@H]2CC[C@@H](C(=O)[O-])C2)CC1	REAL300004648347	0	59	0.0	-80.59	433.11	9.60	-70.99
C[NH+](C)CCOC1=CC=CC=C1N1CCN(C(=O)C2=CN=CC(C(=O)[O-])=C2)CC1	REAL300004648348	0	55	0.0	-61.36	428.21	8.15	-53.21
C[NH+](C)CCOC1=CC=CC=C1N1CCN(C(=O)[C@H]2CC[C@H]2C(=O)[O-])CC1	REAL300004648349	0	56	0.0	-90.79	419.20	9.87	-80.92
C[NH+](C)CCOC1=CC=CC=C1N1CCN(C(=O)[C@H]2CC[C@H]2C(=O)[O-])CC1	REAL300004648350	0	56	0.0	-90.79	419.20	9.87	-80.92
C[NH+](C)CCOC1=CC=CC=C1N1CCN(C(=O)[C@H]2C[C@H]2C(=O)[O-])CC1	REAL300004648351	0	53	0.0	-85.98	406.46	9.20	-76.78
CCC(C(=O)[O-])C(=O)N1CCN(C2=CC=CC=C2OCC[NH+](C)C)CC1	REAL300004648352	0	55	0.0	-63.94	409.16	8.45	-55.49
CC(C)C(C(=O)[O-])C(=O)N1CCN(C2=CC=CC=C2OCC[NH+](C)C)CC1	REAL300004648353	0	58	0.0	-60.96	423.22	8.95	-52.01
C[NH+](C)CCOC1=CC=CC=C1N1CCN(C(=O)[C@@H]2C[C@H]2C(=O)[O-])CC1	REAL300004648354	0	53	0.0	-72.63	409.41	8.78	-63.85
C[NH+](C)CCOC1=CC=CC=C1N1CCN(C(=O)[C@H]2C[C@@H](C(=O)[O-])C2)CC1	REAL300004648355	0	56	0.0	-79.45	424.98	9.23	-70.22
C[NH+](C)CCOC1=CC=CC=C1N1CCN(C(=O)C2CC(C)(C(=O)[O-])C2)CC1	REAL300004648356	0	59	0.0	-71.92	437.22	9.60	-62.32
C[NH+](C)CCOC1=CC=CC=C1N1CCN(C(=O)C2=CC(C(=O)[O-])=NN2)CC1	REAL300004648357	0	53	0.0	-81.06	413.82	6.74	-74.32
CCCC(C(=O)[O-])C(=O)N1CCN(C2=CC=CC=C2OCC[NH+](C)C)CC1	REAL300004648358	0	58	0.0	-64.53	429.34	9.27	-55.26
C[NH+](C)CCOC1=CC=CC=C1N1CCN(C(=O)C2(C(=O)[O-])CC=CC2)CC1	REAL300004648359	0	57	0.0	-60.65	421.87	9.23	-51.42
C[NH+](C)CCOC1=CC=CC=C1N1CCN(C(=O)CC2(CC(=O)[O-])CC2)CC1	REAL300004648360	0	59	0.0	-66.46	446.95	10.04	-56.42
COC(C(=O)[O-])C(=O)N1CCN(C2=CC=CC=C2OCC[NH+](C)C)CC1	REAL300004648361	0	53	0.0	-73.86	400.70	7.58	-66.28
C[NH+](C)CCOC1=CC=CC=C1N1CCN(C(=O)[C@@]2(C)C[C@H]2C(=O)[O-])CC1	REAL300004648362	0	56	0.0	-87.74	419.78	9.94	-77.80
CC(C(=O)[O-])C(=O)N1CCN(C2=CC=CC=C2OCC[NH+](C)C)CC1	REAL300004648363	0	52	0.0	-80.69	395.45	8.79	-71.90
CC1CC1(C(=O)[O-])C(=O)N1CCN(C2=CC=CC=C2OCC[NH+](C)C)CC1	REAL300004648364	0	56	0.0	-54.47	413.25	9.03	-45.44
C=C1CCC1(C(=O)[O-])C(=O)N1CCN(C2=CC=CC=C2OCC[NH+](C)C)CC1	REAL300004648365	0	57	0.0	-56.05	417.08	8.94	-47.11
C[NH+](C)CCOC1=CC=CC=C1N1CCN(C(=O)[C@H]2[C@@H](C(=O)[O-])C2(C)C)CC1	REAL300004648366	0	59	0.0	-73.94	439.49	9.77	-64.17
CNS(=O)(=O)C1CCCN(C(=O)C[N@@H+]2CCCC(C(=O)[O-])C2)C1	REAL300004648444	0	48	0.0	-56.99	370.44	3.65	-53.34
CNS(=O)(=O)C1CCCN(C(=O)C[N@H+]2CCCC(C(=O)[O-])C2)C1	REAL300004648444	1	48	0.0	-53.44	364.18	3.25	-50.19
CC1=CC=C(CC(NC(=O)C[N@@H+]2CCCC(C(=O)[O-])C2)C2=CC=CC=N2)C=C1	REAL300004648560	0	55	0.0	-45.45	425.12	10.59	-34.86
CC1=CC=C(CC(NC(=O)C[N@H+]2CCCC(C(=O)[O-])C2)C2=CC=CC=N2)C=C1	REAL300004648560	1	55	0.0	-54.73	421.64	11.36	-43.37
O=C([O-])C1CCC[N@H+](CC(=O)NCC2CCN(S(=O)(=O)C(F)F)CC2)C1	REAL300004648658	0	51	0.0	-54.68	398.72	4.18	-50.50
O=C([O-])C1CCC[N@@H+](CC(=O)NCC2CCN(S(=O)(=O)C(F)F)CC2)C1	REAL300004648658	1	51	0.0	-57.93	406.22	4.64	-53.29
CC1=CC=C(NC(=O)C2=CC=C(C(=O)[O-])C=C2)C(C[NH+](C)C)=C1	REAL300004648691	0	43	0.0	-75.25	338.87	10.38	-64.87
CC1=CC=C(NC(=O)C2=CC=CC(OCC(=O)[O-])=C2)C(C[NH+](C)C)=C1	REAL300004648692	0	47	0.0	-84.72	377.31	10.18	-74.54
CC1=CC=C(NC(=O)C2=CC=CC(C(=O)[O-])=C2)C(C[NH+](C)C)=C1	REAL300004648693	0	43	0.0	-87.25	346.23	9.91	-77.34
CC1=CC=C(NC(=O)C2=CC=C(C(=O)[O-])S2)C(C[NH+](C)C)=C1	REAL300004648694	0	40	0.0	-64.15	333.08	9.46	-54.69
CC1=CC=C(NC(=O)C2=CC=CC(C(=O)[O-])=N2)C(C[NH+](C)C)=C1	REAL300004648695	0	42	0.0	-51.59	342.47	8.24	-43.35
CCOC1=CC(C(=O)NC2=CC=C(C)C=C2C[NH+](C)C)=CC=C1OCC(=O)[O-]	REAL300004648696	0	54	0.0	-81.01	420.29	11.24	-69.77
CC1=CC=C(NC(=O)CCC2=CC=C(C(=O)[O-])C=C2)C(C[NH+](C)C)=C1	REAL300004648697	0	49	0.0	-81.44	391.49	11.37	-70.07
CC1=CC=C(NC(=O)C2=CC=NC(C(=O)[O-])=C2)C(C[NH+](C)C)=C1	REAL300004648698	0	42	0.0	-90.21	341.42	8.12	-82.09
CC1=CC=C(NC(=O)C=CC2=CC=C(C(=O)[O-])C=C2)C(C[NH+](C)C)=C1	REAL300004648699	0	47	0.0	-81.77	373.40	11.54	-70.23
CC1=CC=C(NC(=O)C2=CC(C(=O)[O-])=CC([N+](=O)[O-])=C2)C(C[NH+](C)C)=C1	REAL300004648700	0	45	0.0	-57.25	373.50	10.56	-46.69
CC1=CC=C(NC(=O)C2=CC(C(=O)[O-])=CC([N+](=O)[O-])=C2)C(C[NH+](C)C)=C1	REAL300004648701	0	45	0.0	-57.25	373.50	10.56	-46.69
CC1=C(C(=O)[O-])C=NN1C1=CC=C(C(=O)NC2=CC=C(C)C=C2C[NH+](C)C)C=C1	REAL300004648702	0	53	0.0	-83.58	419.75	11.58	-72.00
CC1=CC=C(NC(=O)C2=CC=C(C(=O)[O-])O2)C(C[NH+](C)C)=C1	REAL300004648703	0	40	0.0	-56.47	325.41	8.72	-47.75
CC1=CC=C(NC(=O)CCC2=CC=CC=C2C(=O)[O-])C(C[NH+](C)C)=C1	REAL300004648704	0	49	0.0	-75.37	382.74	11.20	-64.17
CC1=CC=C(NC(=O)C2=CC(C)=C(OCC(=O)[O-])C(C)=C2)C(C[NH+](C)C)=C1	REAL300004648705	0	53	0.0	-78.65	420.43	11.72	-66.93
CC1=CC=C(NC(=O)CC2=CC=CC(C(=O)[O-])=C2)C(C[NH+](C)C)=C1	REAL300004648706	0	46	0.0	-83.18	370.10	10.55	-72.63
CC1=CC=C(NC(=O)C2CCCC(C(=O)[O-])C2)C(C[NH+](C)C)=C1	REAL300004648707	0	49	0.0	-88.15	362.99	10.43	-77.72
CC1=CC=C(NC(=O)C2=CC=C(C(=O)[O-])N=C2)C(C[NH+](C)C)=C1	REAL300004648708	0	42	0.0	-73.55	341.18	8.10	-65.45
CC1=CC=C(NC(=O)C2=CC=C(C(=O)[O-])C=N2)C(C[NH+](C)C)=C1	REAL300004648709	0	42	0.0	-60.06	342.85	8.38	-51.68
CC1=CC=C(NC(=O)CC(C)(C)CC(=O)[O-])C(C[NH+](C)C)=C1	REAL300004648710	0	48	0.0	-77.00	348.04	9.78	-67.22
CC1=CC=C(NC(=O)C2=CC=C(C(=O)[O-])C=C2F)C(C[NH+](C)C)=C1	REAL300004648711	0	43	0.0	-78.70	348.88	10.03	-68.67
CC1=CC=C(NC(=O)C2=CN=C(C(=O)[O-])C=N2)C(C[NH+](C)C)=C1	REAL300004648712	0	41	0.0	-65.83	337.33	6.37	-59.46
CC1=CC=C(NC(=O)[C@H]2CC[C@H](C(=O)[O-])CC2)C(C[NH+](C)C)=C1	REAL300004648713	0	49	0.0	-75.10	370.54	10.08	-65.02
CC1=CC=C(NC(=O)C2CCC(C(=O)[O-])CC2)C(C[NH+](C)C)=C1	REAL300004648714	0	49	0.0	-75.41	371.80	10.36	-65.05
CC1=CC=C(NC(=O)CC2=CC=C(C(=O)[O-])C=C2)C(C[NH+](C)C)=C1	REAL300004648715	0	46	0.0	-92.15	370.09	10.56	-81.59
CC1=CC=C(NC(=O)CN2C=C(C(=O)[O-])N=N2)C(C[NH+](C)C)=C1	REAL300004648716	0	42	0.0	-93.48	347.24	6.54	-86.94
CC1=CC=C(NC(=O)C2=CC=C(C(=O)[O-])C(C)=N2)C(C[NH+](C)C)=C1	REAL300004648717	0	45	0.0	-62.13	358.73	8.64	-53.49
CC1=CC=C(NC(=O)C2=CC(Br)=CC(C(=O)[O-])=C2)C(C[NH+](C)C)=C1	REAL300004648718	0	43	0.0	-78.20	367.24	10.70	-67.50
CC1=CC=C(NC(=O)C2=CC=C(C(=O)[O-])C=C2)C(C[NH+](C)C)=C1	REAL300004648719	0	43	0.0	-75.25	338.87	10.38	-64.87
CC1=CC=C(NC(=O)[C@H]2CC[C@@H](C(=O)[O-])C2)C(C[NH+](C)C)=C1	REAL300004648720	0	46	0.0	-85.53	352.71	9.48	-76.05
CC1=CC=C(NC(=O)C2=CC=CC(CC(=O)[O-])=C2)C(C[NH+](C)C)=C1	REAL300004648721	0	46	0.0	-77.35	368.43	10.68	-66.67
CC1=CC=C(NC(=O)C2=C(CC(=O)[O-])OC=C2)C(C[NH+](C)C)=C1	REAL300004648722	0	43	0.0	-75.79	347.80	8.79	-67.00
CC1=COC(CC(=O)[O-])=C1C(=O)NC1=CC=C(C)C=C1C[NH+](C)C	REAL300004648723	0	46	0.0	-61.18	374.19	9.69	-51.49
CC1=CC=C(NC(=O)C2=CC(C(=O)[O-])=CC=N2)C(C[NH+](C)C)=C1	REAL300004648724	0	42	0.0	-72.53	342.92	8.17	-64.36
CC1=CC=C(NC(=O)CC2CCC(C(=O)[O-])CC2)C(C[NH+](C)C)=C1	REAL300004648725	0	52	0.0	-75.18	375.35	11.02	-64.16
CC1=CC=C(NC(=O)CC(C)(C)CC(=O)[O-])C(C[NH+](C)C)=C1	REAL300004648726	0	48	0.0	-77.00	348.04	9.78	-67.22
CC1=CC=C(NC(=O)C2=CC=NC3=C(C(=O)[O-])C=NN32)C(C[NH+](C)C)=C1	REAL300004648727	0	45	0.0	-69.85	367.18	9.19	-60.66
CC1=CC=C(NC(=O)C2=C(CC(=O)[O-])C3=CC=CC=C3N2)C(C[NH+](C)C)=C1	REAL300004648728	0	50	0.0	-81.05	397.49	10.60	-70.45
CC1=CC=C(NC(=O)C2=NOC(C(=O)[O-])=C2)C(C[NH+](C)C)=C1	REAL300004648729	0	39	0.0	-60.45	319.86	7.89	-52.56
CC1=CC=C(NC(=O)CC2CCCC3=CC=C(C(=O)[O-])C=C32)C(C[NH+](C)C)=C1	REAL300004648730	0	56	0.0	-66.52	423.77	12.80	-53.72
CC1=C(C(=O)NC2=CC=C(C)C=C2C[NH+](C)C)C=C(C(=O)[O-])O1	REAL300004648731	0	43	0.0	-61.16	348.67	9.24	-51.92
CC1=C(C(=O)[O-])OC(C(=O)NC2=CC=C(C)C=C2C[NH+](C)C)=C1	REAL300004648732	0	43	0.0	-56.99	349.77	8.85	-48.14
CC1=CC=C(NC(=O)CN2C=C(C(=O)[O-])C=N2)C(C[NH+](C)C)=C1	REAL300004648733	0	43	0.0	-89.18	345.63	8.49	-80.69
CC1=CC=C(NC(=O)C2=CC=C(C=CC(=O)[O-])O2)C(C[NH+](C)C)=C1	REAL300004648734	0	44	0.0	-60.65	365.47	9.72	-50.93
CC1=CC=C(NC(=O)C2=CC=C(OCC(=O)[O-])C=C2)C(C[NH+](C)C)=C1	REAL300004648735	0	47	0.0	-76.34	369.89	10.67	-65.67
CC1=CC=C(NC(=O)CCSCC(=O)[O-])C(C[NH+](C)C)=C1	REAL300004648736	0	43	0.0	-73.63	355.23	9.07	-64.56
CC1=CC=C(NC(=O)C2=CC=C(C(=O)[O-])C=N2)C(C[NH+](C)C)=C1	REAL300004648737	0	42	0.0	-60.06	342.85	8.38	-51.68
CC1=CC=C(NC(=O)C2=CC(C(=O)[O-])=NN2C)C(C[NH+](C)C)=C1	REAL300004648738	0	43	0.0	-85.85	336.13	7.94	-77.91
CC1=CC=C(NC(=O)[C@H]2C[C@@H](C)[C@H](C(=O)[O-])O2)C(C[NH+](C)C)=C1	REAL300004648739	0	47	0.0	-79.57	360.85	9.77	-69.80
CC1=CC=C(NC(=O)C2=CC=C(CC(=O)[O-])C=C2)C(C[NH+](C)C)=C1	REAL300004648740	0	46	0.0	-70.25	361.07	11.16	-59.09
CC1=CC=C(NC(=O)C2=CC=C(C=CC(=O)[O-])C=C2)C(C[NH+](C)C)=C1	REAL300004648741	0	47	0.0	-77.54	377.48	11.16	-66.38
CC1=CC=C(NC(=O)C=CC2=CC(C(=O)[O-])=CO2)C(C[NH+](C)C)=C1	REAL300004648742	0	44	0.0	-77.47	357.96	9.82	-67.65
CC1=CC=C(NC(=O)COCC2=C(C(=O)[O-])N=CO2)C(C[NH+](C)C)=C1	REAL300004648743	0	46	0.0	-82.38	378.21	5.53	-76.85
CC1=CC=C(NC(=O)C=CC2=CC=C(C(=O)[O-])O2)C(C[NH+](C)C)=C1	REAL300004648744	0	44	0.0	-68.81	366.00	9.68	-59.13
CC1=CC=C(NC(=O)[C@H]2CC[C@@H](C(=O)[O-])C2)C(C[NH+](C)C)=C1	REAL300004648745	0	46	0.0	-85.53	352.71	9.48	-76.05
CC1=CC=C(NC(=O)C2=CC=C(C)C(C(=O)[O-])=C2)C(C[NH+](C)C)=C1	REAL300004648746	0	46	0.0	-88.08	360.92	10.42	-77.66
CC1=CC=C(NC(=O)C2=CN=CC(C(=O)[O-])=C2)C(C[NH+](C)C)=C1	REAL300004648747	0	42	0.0	-78.44	340.50	8.09	-70.35
CC1=CC=C(NC(=O)C2=CC(C(=O)[O-])=CN=C2C)C(C[NH+](C)C)=C1	REAL300004648748	0	45	0.0	-55.95	350.65	9.17	-46.78
CC1=CC=C(NC(=O)CN2C=CC(C(=O)[O-])=N2)C(C[NH+](C)C)=C1	REAL300004648749	0	43	0.0	-104.46	351.50	8.05	-96.41
CC1=CC=C(NC(=O)CCCN2C=CC(C(=O)[O-])=N2)C(C[NH+](C)C)=C1	REAL300004648750	0	49	0.0	-101.93	395.11	9.42	-92.51
CC1=CC=C(NC(=O)[C@H]2CC[C@@H](CCC(=O)[O-])O2)C(C[NH+](C)C)=C1	REAL300004648751	0	50	0.0	-86.39	389.93	9.77	-76.62
CC1=CC=C(NC(=O)CC[C@@H]2C[C@H](C(=O)[O-])CO2)C(C[NH+](C)C)=C1	REAL300004648752	0	50	0.0	-78.59	388.42	8.71	-69.88
CC1=C(C(=O)NC2=CC=C(C)C=C2C[NH+](C)C)OC(C(=O)[O-])=C1	REAL300004648753	0	43	0.0	-54.73	350.19	9.17	-45.56
CC1=CC=C(NC(=O)[C@@H]2C3C=CC(CC3)[C@@H]2C(=O)[O-])C(C[NH+](C)C)=C1	REAL300004648754	0	51	0.0	-63.04	374.84	11.20	-51.84
CC1=CC=C(NC(=O)[C@H]2CCCC[C@H]2C(=O)[O-])C(C[NH+](C)C)=C1	REAL300004648755	0	49	0.0	-71.34	359.05	10.49	-60.85
CC1=CC=C(NC(=O)CN2CCCC(C(=O)[O-])C2)C(C[NH+](C)C)=C1	REAL300004648756	1	51	0.0	-74.23	384.71	8.13	-66.10
CC1=CC=C(NC(=O)C2=C(CC(=O)[O-])C3=CC=CC=C3N2)C(C[NH+](C)C)=C1	REAL300004648757	0	50	0.0	-81.05	397.49	10.60	-70.45
CC1=CC=C(NC(=O)CN2C=C(C(=O)[O-])C3=CC=CC=C32)C(C[NH+](C)C)=C1	REAL300004648758	0	50	0.0	-104.95	396.90	12.49	-92.46
CC1=CC=C(NC(=O)C2CC3(CC3C(=O)[O-])C2)C(C[NH+](C)C)=C1	REAL300004648759	0	47	0.0	-62.31	367.81	10.24	-52.07
CC1=CC=C(NC(=O)[C@H]2C[C@]2(C(=O)[O-])C(C)C)C(C[NH+](C)C)=C1	REAL300004648760	0	49	0.0	-89.75	372.22	10.98	-78.77
CC1=CC=C(NC(=O)C2=CC(C(=O)[O-])=CC=C2C)C(C[NH+](C)C)=C1	REAL300004648761	0	46	0.0	-56.15	361.36	10.58	-45.57
CC1=CC=C(NC(=O)C2CC(C)(C(=O)[O-])C2)C(C[NH+](C)C)=C1	REAL300004648762	0	46	0.0	-60.38	354.61	9.52	-50.86
CC1=CC=C(NC(=O)C2=CC(C(=O)[O-])=NN2)C(C[NH+](C)C)=C1	REAL300004648763	0	40	0.0	-81.10	328.22	6.38	-74.72
CC1=CC=C(NC(=O)C2=NNC(C(=O)[O-])=C2)C(C[NH+](C)C)=C1	REAL300004648763	1	40	0.0	-63.95	330.41	6.23	-57.72
CC1=CC=C(NC(=O)C2=CN=CC(C(=O)[O-])=C2C)C(C[NH+](C)C)=C1	REAL300004648764	0	45	0.0	-75.39	350.95	8.85	-66.54
CC1=CC=C(NC(=O)C2=CC=C(C(=O)[O-])C=C2C)C(C[NH+](C)C)=C1	REAL300004648765	0	46	0.0	-74.19	361.12	10.56	-63.63
CC1=CC=C(NC(=O)C2=CC=C(C(=O)[O-])C=C2Cl)C(C[NH+](C)C)=C1	REAL300004648766	0	43	0.0	-76.44	356.83	10.47	-65.97
CC1=CC=C(NC(=O)C2CC3(CC(C(=O)[O-])C3)C2)C(C[NH+](C)C)=C1	REAL300004648767	0	50	0.0	-79.93	386.39	10.74	-69.19
COC1=CC(C(=O)[O-])=NC(C(=O)NC2=CC=C(C)C=C2C[NH+](C)C)=C1	REAL300004648768	0	46	0.0	-51.47	366.82	7.91	-43.56
CC1=CC=C(NC(=O)C2=CC=C(C(=O)[O-])N2C)C(C[NH+](C)C)=C1	REAL300004648769	0	44	0.0	-65.11	336.28	9.45	-55.66
CC1=CC=C(NC(=O)C2=CC=C(CCC(=O)[O-])C=C2)C(C[NH+](C)C)=C1	REAL300004648770	0	49	0.0	-75.51	382.46	11.96	-63.55
CC1=CC=C(NC(=O)CC2(CC(=O)[O-])CC2)C(C[NH+](C)C)=C1	REAL300004648771	0	46	0.0	-74.20	349.43	10.08	-64.12
CC1=CC=C(NC(=O)C2CC3(C2)C(C(=O)[O-])C3(F)F)C(C[NH+](C)C)=C1	REAL300004648772	0	47	0.0	-71.91	379.56	10.62	-61.29
CC1=CC=C(NC(=O)C2=CSC(C(=O)[O-])=N2)C(C[NH+](C)C)=C1	REAL300004648773	0	39	0.0	-50.35	335.59	7.28	-43.07
CC1=C(C(=O)NC2=CC=C(C)C=C2C[NH+](C)C)C=C(C(=O)[O-])S1	REAL300004648774	0	43	0.0	-56.79	354.72	9.96	-46.83
CC1=CC=C(NC(=O)C2=CC3=C(SC(C(=O)[O-])=C3)S2)C(C[NH+](C)C)=C1	REAL300004648775	0	43	0.0	-76.49	375.14	10.47	-66.02
COC1=CC(C(=O)[O-])=C(Cl)C(C(=O)NC2=CC=C(C)C=C2C[NH+](C)C)=C1	REAL300004648776	0	47	0.0	-79.10	375.73	9.98	-69.12
CC1=CC=C(NC(=O)C2=CC3=C(C(=O)[O-])C=CC=C3S2)C(C[NH+](C)C)=C1	REAL300004648777	0	46	0.0	-83.92	381.09	11.42	-72.50
CC1=CC=C(NC(=O)CCC2=CC=CN=C2C(=O)[O-])C(C[NH+](C)C)=C1	REAL300004648778	0	48	0.0	-82.79	379.84	9.34	-73.45
CC1=CC=C(NC(=O)/C=C/C2=CC=C(C(=O)[O-])C=C2)C(C[NH+](C)C)=C1	REAL300004648779	0	47	0.0	-81.51	373.46	11.51	-70.00
CC1=CC=C(NC(=O)C2=CC3=C(N2)C(C(=O)[O-])=CS3)C(C[NH+](C)C)=C1	REAL300004648780	0	44	0.0	-59.52	364.15	9.33	-50.19
CC1=CC=C(NC(=O)C2=CC3=C(C=C(C(=O)[O-])S3)N2)C(C[NH+](C)C)=C1	REAL300004648781	0	44	0.0	-77.46	369.71	9.11	-68.35
CC1=CC=C(NC(=O)C2=CC3=C(N2)C(C(=O)[O-])=CO3)C(C[NH+](C)C)=C1	REAL300004648782	0	44	0.0	-62.14	360.87	8.12	-54.02
CC1=CC=C(NC(=O)C2=CC=CC(C(=O)[O-])=C2C)C(C[NH+](C)C)=C1	REAL300004648783	0	46	0.0	-83.79	348.72	10.85	-72.94
CC1=CC=C(NC(=O)C=CC2=CC=C(C(=O)[O-])N=C2)C(C[NH+](C)C)=C1	REAL300004648784	0	46	0.0	-82.29	369.19	9.77	-72.52
CC1=CC=C(NC(=O)C2=CC(C(=O)[O-])=CS2)C(C[NH+](C)C)=C1	REAL300004648785	0	40	0.0	-80.24	338.63	8.89	-71.35
CC1=CC=C(NC(=O)[C@@H]2[C@H]3CC[C@H](O3)[C@@H]2C(=O)[O-])C(C[NH+](C)C)=C1	REAL300004648786	0	48	0.0	-76.03	363.17	8.19	-67.84
CC1=CC=C(NC(=O)C2=CC=CC3=C(C(=O)[O-])C=CC=C23)C(C[NH+](C)C)=C1	REAL300004648787	0	49	0.0	-84.27	374.71	12.45	-71.82
CC1=CC=C(NC(=O)[C@@]2(C(C)C)C[C@H]2C(=O)[O-])C(C[NH+](C)C)=C1	REAL300004648788	0	49	0.0	-74.75	366.21	10.78	-63.97
CC1=CC=C(NC(=O)CC2=CC=C(C(=O)[O-])C=C2C)C(C[NH+](C)C)=C1	REAL300004648789	0	49	0.0	-94.36	386.79	11.03	-83.33
CC1=CC=C(NC(=O)CC2=CC(C(=O)[O-])=CS2)C(C[NH+](C)C)=C1	REAL300004648790	0	43	0.0	-90.56	362.10	9.95	-80.61
CC1=CC=C(NC(=O)CC2=CC=C(C(=O)[O-])C(F)=C2)C(C[NH+](C)C)=C1	REAL300004648791	0	46	0.0	-94.73	374.61	10.58	-84.15
CC1=CC=C(NC(=O)[C@H]2[C@@H](C(=O)[O-])C2(C)C)C(C[NH+](C)C)=C1	REAL300004648792	0	46	0.0	-66.47	350.53	9.81	-56.66
CC1=CC=C(NC(=O)C2=C3CCCCC3=C(C(=O)[O-])S2)C(C[NH+](C)C)=C1	REAL300004648793	0	50	0.0	-62.05	394.52	11.64	-50.41
CCC1CCCC[N@@H+]1CCNC(=O)C1=CC=C(C(=O)[O-])C=C1	REAL300004648794	0	46	0.0	-73.71	349.06	8.44	-65.27
CCC1CCCC[N@H+]1CCNC(=O)C1=CC=C(C(=O)[O-])C=C1	REAL300004648794	1	46	0.0	-73.75	349.49	8.46	-65.29
CCC1CCCC[N@@H+]1CCNC(=O)C1=CC=CC(OCC(=O)[O-])=C1	REAL300004648795	0	50	0.0	-80.10	373.99	8.39	-71.71
CCC1CCCC[N@H+]1CCNC(=O)C1=CC=CC(OCC(=O)[O-])=C1	REAL300004648795	1	50	0.0	-79.51	380.58	8.71	-70.80
CCC1CCCC[N@@H+]1CCNC(=O)C1=CC=CC(C(=O)[O-])=C1	REAL300004648796	0	46	0.0	-82.95	342.92	8.12	-74.83
CCC1CCCC[N@H+]1CCNC(=O)C1=CC=CC(C(=O)[O-])=C1	REAL300004648796	1	46	0.0	-82.33	349.50	8.43	-73.90
CCC1CCCC[N@@H+]1CCNC(=O)C1=CC=C(C(=O)[O-])S1	REAL300004648797	0	43	0.0	-66.17	337.20	7.29	-58.88
CCC1CCCC[N@H+]1CCNC(=O)C1=CC=C(C(=O)[O-])S1	REAL300004648797	1	43	0.0	-65.61	343.79	7.61	-58.00
CCC1CCCC[N@@H+]1CCNC(=O)C1=CC=CC(C(=O)[O-])=N1	REAL300004648798	0	45	0.0	-58.86	341.03	6.41	-52.45
CCC1CCCC[N@H+]1CCNC(=O)C1=CC=CC(C(=O)[O-])=N1	REAL300004648798	1	45	0.0	-58.35	347.62	6.72	-51.63
CCC1CCCC[N@@H+]1CCNC(=O)C1=CC=CC=C1SC(C)C(=O)[O-]	REAL300004648799	0	53	0.0	-79.46	396.09	9.88	-69.58
CCC1CCCC[N@H+]1CCNC(=O)C1=CC=CC=C1SC(C)C(=O)[O-]	REAL300004648799	1	53	0.0	-77.86	402.11	10.17	-67.69
CCOC1=CC(C(=O)NCC[N@@H+]2CCCCC2CC)=CC=C1OCC(=O)[O-]	REAL300004648800	0	57	0.0	-79.00	431.56	9.38	-69.62
CCOC1=CC(C(=O)NCC[N@H+]2CCCCC2CC)=CC=C1OCC(=O)[O-]	REAL300004648800	1	57	0.0	-79.56	424.99	9.07	-70.49
CCC1CCCC[N@@H+]1CCNC(=O)CCC1=CC=C(C(=O)[O-])C=C1	REAL300004648801	0	52	0.0	-77.28	395.13	9.92	-67.36
CCC1CCCC[N@H+]1CCNC(=O)CCC1=CC=C(C(=O)[O-])C=C1	REAL300004648801	1	52	0.0	-77.27	395.56	9.93	-67.34
CCC1CCCC[N@@H+]1CCNC(=O)C1=CC=NC(C(=O)[O-])=C1	REAL300004648802	0	45	0.0	-85.87	339.00	6.36	-79.51
CCC1CCCC[N@H+]1CCNC(=O)C1=CC=NC(C(=O)[O-])=C1	REAL300004648802	1	45	0.0	-85.27	345.58	6.68	-78.59
CCC1CCCC[N@@H+]1CCNC(=O)C=CC1=CC=C(C(=O)[O-])C=C1	REAL300004648803	0	50	0.0	-77.82	377.44	9.32	-68.50
CCC1CCCC[N@H+]1CCNC(=O)C=CC1=CC=C(C(=O)[O-])C=C1	REAL300004648803	1	50	0.0	-77.29	384.02	9.64	-67.65
CCC1CCCC[N@@H+]1CCNC(=O)CNS(=O)(=O)C1=CC=C(C(=O)[O-])C=C1	REAL300004648804	0	54	0.0	-75.96	427.80	4.80	-71.16
CCC1CCCC[N@H+]1CCNC(=O)CNS(=O)(=O)C1=CC=C(C(=O)[O-])C=C1	REAL300004648804	1	54	0.0	-76.08	428.21	4.82	-71.26
CCC1CCCC[N@@H+]1CCNC(=O)C1=CC(C(=O)[O-])=CC([N+](=O)[O-])=C1	REAL300004648805	0	48	0.0	-59.87	370.58	8.89	-50.98
CCC1CCCC[N@H+]1CCNC(=O)C1=CC(C(=O)[O-])=CC([N+](=O)[O-])=C1	REAL300004648805	1	48	0.0	-60.13	377.66	9.10	-51.03
CCC1CCCC[N@@H+]1CCNC(=O)C1=CC(C(=O)[O-])=CC([N+](=O)[O-])=C1	REAL300004648806	0	48	0.0	-59.87	370.58	8.89	-50.98
CCC1CCCC[N@H+]1CCNC(=O)C1=CC(C(=O)[O-])=CC([N+](=O)[O-])=C1	REAL300004648806	1	48	0.0	-60.13	377.66	9.10	-51.03
CCC1CCCC[N@@H+]1CCNC(=O)C1=CC=C(N2N=CC(C(=O)[O-])=C2C)C=C1	REAL300004648807	0	56	0.0	-79.97	424.03	9.98	-69.99
CCC1CCCC[N@H+]1CCNC(=O)C1=CC=C(N2N=CC(C(=O)[O-])=C2C)C=C1	REAL300004648807	1	56	0.0	-80.02	424.44	10.00	-70.02
CCC1CCCC[N@@H+]1CCNC(=O)C1=CC(C(=O)[O-])=NN1C1=CC=CC=C1	REAL300004648808	0	53	0.0	-75.04	400.99	9.14	-65.90
CCC1CCCC[N@H+]1CCNC(=O)C1=CC(C(=O)[O-])=NN1C1=CC=CC=C1	REAL300004648808	1	53	0.0	-74.36	407.66	9.45	-64.91
CCC1CCCC[N@@H+]1CCNC(=O)CCC1=CC=CC=C1C(=O)[O-]	REAL300004648809	0	52	0.0	-66.44	386.55	9.64	-56.80
CCC1CCCC[N@H+]1CCNC(=O)CCC1=CC=CC=C1C(=O)[O-]	REAL300004648809	1	52	0.0	-66.00	379.92	9.44	-56.56
CCC1CCCC[N@@H+]1CCNC(=O)C1=CC(C)=C(OCC(=O)[O-])C(C)=C1	REAL300004648810	0	56	0.0	-75.95	424.17	10.24	-65.71
CCC1CCCC[N@H+]1CCNC(=O)C1=CC(C)=C(OCC(=O)[O-])C(C)=C1	REAL300004648810	1	56	0.0	-75.96	424.59	10.27	-65.69
CCC1CCCC[N@@H+]1CCNC(=O)CC1=CC=CC(C(=O)[O-])=C1	REAL300004648811	0	49	0.0	-79.97	373.75	9.09	-70.88
CCC1CCCC[N@H+]1CCNC(=O)CC1=CC=CC(C(=O)[O-])=C1	REAL300004648811	1	49	0.0	-80.74	367.67	8.80	-71.94
CCC1CCCC[N@@H+]1CCNC(=O)C1CCCC(C(=O)[O-])C1	REAL300004648812	0	52	0.0	-78.05	361.48	8.28	-69.77
CCC1CCCC[N@H+]1CCNC(=O)C1CCCC(C(=O)[O-])C1	REAL300004648812	1	52	0.0	-77.12	367.26	8.42	-68.70
CCC1CCCC[N@@H+]1CCNC(=O)C1=CC=C(C(=O)[O-])N=C1	REAL300004648813	0	45	0.0	-72.83	338.29	6.44	-66.39
CCC1CCCC[N@H+]1CCNC(=O)C1=CC=C(C(=O)[O-])N=C1	REAL300004648813	1	45	0.0	-73.63	345.38	6.65	-66.98
CCC1CCCC[N@@H+]1CCNC(=O)C1=CC=C(C(=O)[O-])C=N1	REAL300004648814	0	45	0.0	-63.50	340.32	6.39	-57.11
CCC1CCCC[N@H+]1CCNC(=O)C1=CC=C(C(=O)[O-])C=N1	REAL300004648814	1	45	0.0	-62.87	346.90	6.71	-56.16
CCC1CCCC[N@@H+]1CCNC(=O)C1=CC=C(C(=O)[O-])C=C1F	REAL300004648815	0	46	0.0	-74.58	347.44	8.20	-66.38
CCC1CCCC[N@H+]1CCNC(=O)C1=CC=C(C(=O)[O-])C=C1F	REAL300004648815	1	46	0.0	-73.94	354.02	8.53	-65.41
CCC1CCCC[N@@H+]1CCNC(=O)C1=CN=C(C(=O)[O-])C=N1	REAL300004648816	0	44	0.0	-66.41	335.90	4.53	-61.88
CCC1CCCC[N@H+]1CCNC(=O)C1=CN=C(C(=O)[O-])C=N1	REAL300004648816	1	44	0.0	-65.82	342.49	4.85	-60.97
CCC1CCCC[N@@H+]1CCNC(=O)[C@H]1CC[C@H](C(=O)[O-])CC1	REAL300004648817	0	52	0.0	-72.54	375.21	8.67	-63.87
CCC1CCCC[N@H+]1CCNC(=O)[C@H]1CC[C@H](C(=O)[O-])CC1	REAL300004648817	1	52	0.0	-71.71	374.30	8.66	-63.05
CCC1CCCC[N@@H+]1CCNC(=O)C1CCC(C(=O)[O-])CC1	REAL300004648818	0	52	0.0	-73.11	367.34	8.48	-64.63
CCC1CCCC[N@H+]1CCNC(=O)C1CCC(C(=O)[O-])CC1	REAL300004648818	1	52	0.0	-72.42	367.77	8.50	-63.92
CCC1CCCC[N@@H+]1CCNC(=O)CC1=CC=C(C(=O)[O-])C=C1	REAL300004648819	0	49	0.0	-83.86	367.57	8.80	-75.06
CCC1CCCC[N@H+]1CCNC(=O)CC1=CC=C(C(=O)[O-])C=C1	REAL300004648819	1	49	0.0	-83.85	367.65	8.83	-75.02
CCC1CCCC[N@@H+]1CCNC(=O)CN1C=C(C(=O)[O-])N=N1	REAL300004648820	0	45	0.0	-84.63	350.92	5.07	-79.56
CCC1CCCC[N@H+]1CCNC(=O)CN1C=C(C(=O)[O-])N=N1	REAL300004648820	1	45	0.0	-84.71	351.31	5.09	-79.62
CCC1CCCC[N@@H+]1CCNC(=O)C1=CC=C(C(=O)[O-])C(C)=N1	REAL300004648821	0	48	0.0	-62.53	356.08	7.01	-55.52
CCC1CCCC[N@H+]1CCNC(=O)C1=CC=C(C(=O)[O-])C(C)=N1	REAL300004648821	1	48	0.0	-62.95	363.12	7.23	-55.72
CCC1CCCC[N@@H+]1CCNC(=O)C1=CC(Br)=CC(C(=O)[O-])=C1	REAL300004648822	0	46	0.0	-73.99	363.70	8.82	-65.17
CCC1CCCC[N@H+]1CCNC(=O)C1=CC(Br)=CC(C(=O)[O-])=C1	REAL300004648822	1	46	0.0	-75.29	370.78	9.04	-66.25
CCC1CCCC[N@@H+]1CCNC(=O)C1=CC=C(C(=O)[O-])C=C1	REAL300004648823	0	46	0.0	-73.71	349.06	8.44	-65.27
CCC1CCCC[N@H+]1CCNC(=O)C1=CC=C(C(=O)[O-])C=C1	REAL300004648823	1	46	0.0	-73.75	349.49	8.46	-65.29
CCC1CCCC[N@@H+]1CCNC(=O)C1=CC=CC(CC(=O)[O-])=C1	REAL300004648824	0	49	0.0	-76.07	365.10	8.88	-67.19
CCC1CCCC[N@H+]1CCNC(=O)C1=CC=CC(CC(=O)[O-])=C1	REAL300004648824	1	49	0.0	-75.40	371.68	9.20	-66.20
CCC1CCCC[N@@H+]1CCNC(=O)C1=CC=CC=C1C1=CC=CC=C1C(=O)[O-]	REAL300004648825	0	56	0.0	-65.77	408.90	11.51	-54.26
CCC1CCCC[N@H+]1CCNC(=O)C1=CC=CC=C1C1=CC=CC=C1C(=O)[O-]	REAL300004648825	1	56	0.0	-65.22	415.56	11.81	-53.41
CCC1CCCC[N@@H+]1CCNC(=O)C1=C(CC(=O)[O-])OC=C1	REAL300004648826	0	46	0.0	-72.37	345.38	7.04	-65.33
CCC1CCCC[N@H+]1CCNC(=O)C1=C(CC(=O)[O-])OC=C1	REAL300004648826	1	46	0.0	-71.75	351.95	7.36	-64.39
CCC1CCCC[N@@H+]1CCNC(=O)C1=C(CC(=O)[O-])OC=C1C	REAL300004648827	0	49	0.0	-53.03	372.23	7.66	-45.37
CCC1CCCC[N@H+]1CCNC(=O)C1=C(CC(=O)[O-])OC=C1C	REAL300004648827	1	49	0.0	-52.73	378.80	7.99	-44.74
CCC1CCCC[N@@H+]1CCNC(=O)C1=CC(C(=O)[O-])=CC=N1	REAL300004648828	0	45	0.0	-68.62	340.02	6.51	-62.11
CCC1CCCC[N@H+]1CCNC(=O)C1=CC(C(=O)[O-])=CC=N1	REAL300004648828	1	45	0.0	-69.47	347.09	6.73	-62.74
CCC1CCCC[N@@H+]1CCNC(=O)CC1CCC(C(=O)[O-])CC1	REAL300004648829	0	55	0.0	-77.49	393.87	9.36	-68.13
CCC1CCCC[N@H+]1CCNC(=O)CC1CCC(C(=O)[O-])CC1	REAL300004648829	1	55	0.0	-78.04	387.78	9.07	-68.97
CCC1CCCC[N@@H+]1CCNC(=O)C12CCC(C(=O)[O-])(CC1)C2	REAL300004648830	0	53	0.0	-81.45	377.03	8.48	-72.97
CCC1CCCC[N@H+]1CCNC(=O)C12CCC(C(=O)[O-])(CC1)C2	REAL300004648830	1	53	0.0	-79.26	376.21	8.59	-70.67
CCC1CCCC[N@@H+]1CCNC(=O)C12CCC(C(=O)[O-])(CC1)CC2	REAL300004648831	0	56	0.0	-76.05	386.47	9.02	-67.03
CCC1CCCC[N@H+]1CCNC(=O)C12CCC(C(=O)[O-])(CC1)CC2	REAL300004648831	1	56	0.0	-74.47	386.00	9.11	-65.36
CCC1CCCC[N@@H+]1CCNC(=O)C1=CC=NC2=C(C(=O)[O-])C=NN21	REAL300004648832	0	48	0.0	-74.10	364.78	7.42	-66.68
CCC1CCCC[N@H+]1CCNC(=O)C1=CC=NC2=C(C(=O)[O-])C=NN21	REAL300004648832	1	48	0.0	-73.49	371.36	7.75	-65.74
CCC1CCCC[N@@H+]1CCNC(=O)C1=C(CC(=O)[O-])C2=CC=CC=C2N1	REAL300004648833	0	53	0.0	-78.29	395.05	8.84	-69.45
CCC1CCCC[N@H+]1CCNC(=O)C1=C(CC(=O)[O-])C2=CC=CC=C2N1	REAL300004648833	1	53	0.0	-77.42	401.65	9.16	-68.26
CCC1CCCC[N@@H+]1CCNC(=O)CC1CCCC2=CC=C(C(=O)[O-])C=C21	REAL300004648834	0	59	0.0	-69.96	427.61	11.33	-58.63
CCC1CCCC[N@H+]1CCNC(=O)CC1CCCC2=CC=C(C(=O)[O-])C=C21	REAL300004648834	1	59	0.0	-70.98	428.44	11.33	-59.65
CCC1CCCC[N@@H+]1CCNC(=O)C1=C(C)OC(C(=O)[O-])=C1	REAL300004648835	0	46	0.0	-65.80	346.04	7.27	-58.53
CCC1CCCC[N@H+]1CCNC(=O)C1=C(C)OC(C(=O)[O-])=C1	REAL300004648835	1	46	0.0	-65.26	352.63	7.58	-57.68
CCC1CCCC[N@@H+]1CCNC(=O)C1=CC(C)=C(C(=O)[O-])O1	REAL300004648836	0	46	0.0	-61.22	347.26	7.10	-54.12
CCC1CCCC[N@H+]1CCNC(=O)C1=CC(C)=C(C(=O)[O-])O1	REAL300004648836	1	46	0.0	-60.63	353.85	7.42	-53.21
CCC1CCCC[N@@H+]1CCNC(=O)CN1C=C(C(=O)[O-])C=N1	REAL300004648837	0	46	0.0	-80.52	355.80	6.56	-73.96
CCC1CCCC[N@H+]1CCNC(=O)CN1C=C(C(=O)[O-])C=N1	REAL300004648837	1	46	0.0	-81.10	349.72	6.28	-74.82
CCC1CCCC[N@@H+]1CCNC(=O)C1=CC=C(C=CC(=O)[O-])O1	REAL300004648838	0	47	0.0	-64.66	361.97	7.81	-56.85
CCC1CCCC[N@H+]1CCNC(=O)C1=CC=C(C=CC(=O)[O-])O1	REAL300004648838	1	47	0.0	-64.76	369.05	8.03	-56.73
CCC1CCCC[N@@H+]1CCNC(=O)C1(C(=O)[O-])CC2(CCC2)C1	REAL300004648839	0	53	0.0	-52.85	379.34	8.86	-43.99
CCC1CCCC[N@H+]1CCNC(=O)C1(C(=O)[O-])CC2(CCC2)C1	REAL300004648839	1	53	0.0	-49.93	380.63	9.14	-40.79
CCC1CCCC[N@@H+]1CCNC(=O)C1=CC=C(OCC(=O)[O-])C=C1	REAL300004648840	0	50	0.0	-73.30	380.07	8.71	-64.59
CCC1CCCC[N@H+]1CCNC(=O)C1=CC=C(OCC(=O)[O-])C=C1	REAL300004648840	1	50	0.0	-73.38	380.50	8.72	-64.66
CCC1CCCC[N@@H+]1CCNC(=O)C1CC(C(=O)[O-])=NN1C1=CC=CC=C1	REAL300004648841	0	55	0.0	-80.90	417.38	8.99	-71.91
CCC1CCCC[N@H+]1CCNC(=O)C1CC(C(=O)[O-])=NN1C1=CC=CC=C1	REAL300004648841	1	55	0.0	-80.95	417.74	9.00	-71.95
CCC1CCCC[N@@H+]1CCNC(=O)CCSCC(=O)[O-]	REAL300004648842	0	46	0.0	-69.68	358.91	7.61	-62.07
CCC1CCCC[N@H+]1CCNC(=O)CCSCC(=O)[O-]	REAL300004648842	1	46	0.0	-69.72	359.33	7.63	-62.09
CCC1CCCC[N@@H+]1CCNC(=O)C1=CC=C(C(=O)[O-])C=N1	REAL300004648843	0	45	0.0	-63.50	340.32	6.39	-57.11
CCC1CCCC[N@H+]1CCNC(=O)C1=CC=C(C(=O)[O-])C=N1	REAL300004648843	1	45	0.0	-62.87	346.90	6.71	-56.16
CCC1CCCC[N@@H+]1CCNC(=O)C1=CC(C(=O)[O-])=NN1C	REAL300004648844	0	46	0.0	-71.81	345.18	5.79	-66.02
CCC1CCCC[N@H+]1CCNC(=O)C1=CC(C(=O)[O-])=NN1C	REAL300004648844	1	46	0.0	-71.14	351.99	6.10	-65.04
CCC1CCCC[N@@H+]1CCNC(=O)[C@H]1C[C@@H](C)[C@H](C(=O)[O-])O1	REAL300004648845	0	50	0.0	-76.55	364.77	7.72	-68.83
CCC1CCCC[N@H+]1CCNC(=O)[C@H]1C[C@@H](C)[C@H](C(=O)[O-])O1	REAL300004648845	1	50	0.0	-76.85	364.69	7.72	-69.13
CCC1CCCC[N@@H+]1CCNC(=O)C1=CC=C(CC(=O)[O-])C=C1	REAL300004648846	0	49	0.0	-69.85	371.24	9.20	-60.65
CCC1CCCC[N@H+]1CCNC(=O)C1=CC=C(CC(=O)[O-])C=C1	REAL300004648846	1	49	0.0	-69.87	371.68	9.21	-60.66
CCC1CCCC[N@@H+]1CCNC(=O)C1=CC=C(C=CC(=O)[O-])C=C1	REAL300004648847	0	50	0.0	-77.93	381.14	9.71	-68.22
CCC1CCCC[N@H+]1CCNC(=O)C1=CC=C(C=CC(=O)[O-])C=C1	REAL300004648847	1	50	0.0	-75.26	381.57	9.74	-65.52
CCC1CCCC[N@@H+]1CCNC(=O)C=CC1=CC(C(=O)[O-])=CO1	REAL300004648848	0	47	0.0	-72.39	361.49	7.66	-64.73
CCC1CCCC[N@H+]1CCNC(=O)C=CC1=CC(C(=O)[O-])=CO1	REAL300004648848	1	47	0.0	-73.25	368.57	7.88	-65.37
CCC1CCCC[N@@H+]1CCNC(=O)C1=CC=CC=C1CCC(=O)[O-]	REAL300004648849	0	52	0.0	-75.94	378.16	9.65	-66.29
CCC1CCCC[N@H+]1CCNC(=O)C1=CC=CC=C1CCC(=O)[O-]	REAL300004648849	1	52	0.0	-75.32	384.56	9.98	-65.34
CCC1CCCC[N@@H+]1CCNC(=O)COCC1=C(C(=O)[O-])N=CO1	REAL300004648850	0	49	0.0	-80.40	381.86	4.16	-76.24
CCC1CCCC[N@H+]1CCNC(=O)COCC1=C(C(=O)[O-])N=CO1	REAL300004648850	1	49	0.0	-80.16	382.27	4.18	-75.98
CCC1CCCC[N@@H+]1CCNC(=O)C=CC1=CC=C(C(=O)[O-])O1	REAL300004648851	0	47	0.0	-68.47	363.02	8.04	-60.43
CCC1CCCC[N@H+]1CCNC(=O)C=CC1=CC=C(C(=O)[O-])O1	REAL300004648851	1	47	0.0	-68.93	370.10	8.25	-60.68
CCC1CCCC[N@@H+]1CCNC(=O)C1=CC=C(C)C(C(=O)[O-])=C1	REAL300004648852	0	49	0.0	-81.83	358.71	8.64	-73.19
CCC1CCCC[N@H+]1CCNC(=O)C1=CC=C(C)C(C(=O)[O-])=C1	REAL300004648852	1	49	0.0	-81.53	365.49	8.97	-72.56
CCC1CCCC[N@@H+]1CCNC(=O)C1=CN=CC(C(=O)[O-])=C1	REAL300004648853	0	45	0.0	-73.62	337.58	6.42	-67.20
CCC1CCCC[N@H+]1CCNC(=O)C1=CN=CC(C(=O)[O-])=C1	REAL300004648853	1	45	0.0	-74.91	344.66	6.64	-68.27
CCC1CCCC[N@@H+]1CCNC(=O)C1=CC(C(=O)[O-])=CN=C1C	REAL300004648854	0	48	0.0	-60.22	354.26	6.98	-53.24
CCC1CCCC[N@H+]1CCNC(=O)C1=CC(C(=O)[O-])=CN=C1C	REAL300004648854	1	48	0.0	-59.66	360.81	7.30	-52.36
CCC1CCCC[N@@H+]1CCNC(=O)CN1C=CC(C(=O)[O-])=N1	REAL300004648855	0	46	0.0	-89.88	355.18	6.58	-83.30
CCC1CCCC[N@H+]1CCNC(=O)CN1C=CC(C(=O)[O-])=N1	REAL300004648855	1	46	0.0	-90.32	355.60	6.60	-83.72
CCC1CCCC[N@@H+]1CCNC(=O)CCCN1C=CC(C(=O)[O-])=N1	REAL300004648856	0	52	0.0	-90.93	392.61	7.67	-83.26
CCC1CCCC[N@H+]1CCNC(=O)CCCN1C=CC(C(=O)[O-])=N1	REAL300004648856	1	52	0.0	-90.88	392.68	7.68	-83.20
CCC1CCCC[N@@H+]1CCNC(=O)[C@H]1CC[C@@H](CCC(=O)[O-])O1	REAL300004648857	0	53	0.0	-79.52	393.06	8.35	-71.17
CCC1CCCC[N@H+]1CCNC(=O)[C@H]1CC[C@@H](CCC(=O)[O-])O1	REAL300004648857	1	53	0.0	-80.11	386.48	8.03	-72.08
CCC1CCCC[N@@H+]1CCNC(=O)CC[C@@H]1C[C@H](C(=O)[O-])CO1	REAL300004648858	0	53	0.0	-71.93	391.87	7.23	-64.70
CCC1CCCC[N@H+]1CCNC(=O)CC[C@@H]1C[C@H](C(=O)[O-])CO1	REAL300004648858	1	53	0.0	-71.58	384.39	6.88	-64.70
CCC1CCCC[N@@H+]1CCNC(=O)C1=C(C)C=C(C(=O)[O-])O1	REAL300004648859	0	46	0.0	-60.81	346.66	7.30	-53.51
CCC1CCCC[N@H+]1CCNC(=O)C1=C(C)C=C(C(=O)[O-])O1	REAL300004648859	1	46	0.0	-60.65	353.73	7.52	-53.13
CCC1CCCC[N@@H+]1CCNC(=O)[C@@H]1C2C=CC(CC2)[C@@H]1C(=O)[O-]	REAL300004648860	0	54	0.0	-44.49	366.17	9.53	-34.96
CCC1CCCC[N@H+]1CCNC(=O)[C@@H]1C2C=CC(CC2)[C@@H]1C(=O)[O-]	REAL300004648860	1	54	0.0	-55.80	373.94	9.26	-46.54
CCC1CCCC[N@@H+]1CCNC(=O)[C@H]1CCCC[C@H]1C(=O)[O-]	REAL300004648861	0	52	0.0	-69.71	362.88	9.21	-60.50
CCC1CCCC[N@H+]1CCNC(=O)[C@H]1CCCC[C@H]1C(=O)[O-]	REAL300004648861	1	52	0.0	-68.80	355.82	8.98	-59.82
CCC1CCCC[N@@H+]1CCNC(=O)CN1CCCC(C(=O)[O-])C1	REAL300004648862	1	54	0.0	-73.52	389.86	6.53	-66.99
CCC1CCCC[N@H+]1CCNC(=O)CN1CCCC(C(=O)[O-])C1	REAL300004648862	1	54	0.0	-72.57	384.39	6.13	-66.44
CCC1CCCC[N@@H+]1CCNC(=O)C1(C(=O)[O-])CC1C1=CC=CC=C1	REAL300004648863	0	53	0.0	-51.44	385.01	10.09	-41.35
CCC1CCCC[N@H+]1CCNC(=O)C1(C(=O)[O-])CC1C1=CC=CC=C1	REAL300004648863	1	53	0.0	-46.19	389.40	10.27	-35.92
CCC1CCCC[N@@H+]1CCNC(=O)C1=C(CC(=O)[O-])C2=CC=CC=C2N1	REAL300004648864	0	53	0.0	-78.29	395.05	8.84	-69.45
CCC1CCCC[N@H+]1CCNC(=O)C1=C(CC(=O)[O-])C2=CC=CC=C2N1	REAL300004648864	1	53	0.0	-77.42	401.65	9.16	-68.26
CCC1CCCC[N@@H+]1CCNC(=O)CN1C=C(C(=O)[O-])C2=CC=CC=C21	REAL300004648865	0	53	0.0	-91.52	407.08	10.55	-80.97
CCC1CCCC[N@H+]1CCNC(=O)CN1C=C(C(=O)[O-])C2=CC=CC=C21	REAL300004648865	1	53	0.0	-92.16	401.02	10.26	-81.90
CCC1CCCC[N@@H+]1CCNC(=O)C1CC2(CC2C(=O)[O-])C1	REAL300004648866	0	50	0.0	-72.17	370.15	8.74	-63.43
CCC1CCCC[N@H+]1CCNC(=O)C1CC2(CC2C(=O)[O-])C1	REAL300004648866	1	50	0.0	-79.14	373.30	8.84	-70.30
CCC1CCCC[N@@H+]1CCNC(=O)[C@H]1C[C@]1(C(=O)[O-])C(C)C	REAL300004648867	0	52	0.0	-75.77	373.00	9.33	-66.44
CCC1CCCC[N@H+]1CCNC(=O)[C@H]1C[C@]1(C(=O)[O-])C(C)C	REAL300004648867	1	52	0.0	-67.82	381.78	8.68	-59.14
CCC1CCCC[N@@H+]1CCNC(=O)C1=CC(C(=O)[O-])=CC=C1C	REAL300004648868	0	49	0.0	-61.10	358.40	8.78	-52.32
CCC1CCCC[N@H+]1CCNC(=O)C1=CC(C(=O)[O-])=CC=C1C	REAL300004648868	1	49	0.0	-60.53	365.37	9.14	-51.39
CCC1CCCC[N@@H+]1CCNC(=O)C1=C(C(=O)[O-])SC=C1	REAL300004648869	0	43	0.0	-72.10	333.26	7.91	-64.19
CCC1CCCC[N@H+]1CCNC(=O)C1=C(C(=O)[O-])SC=C1	REAL300004648869	1	43	0.0	-71.29	339.66	8.26	-63.03
CCC1CCCC[N@@H+]1CCNC(=O)C1=CN=CC(C(=O)[O-])=C1C	REAL300004648870	0	48	0.0	-73.72	348.57	6.88	-66.84
CCC1CCCC[N@H+]1CCNC(=O)C1=CN=CC(C(=O)[O-])=C1C	REAL300004648870	1	48	0.0	-73.32	354.72	7.20	-66.12
CCC1CCCC[N@@H+]1CCNC(=O)C1=CC=C(C(=O)[O-])C=C1C	REAL300004648871	0	49	0.0	-74.57	358.76	8.79	-65.78
CCC1CCCC[N@H+]1CCNC(=O)C1=CC=C(C(=O)[O-])C=C1C	REAL300004648871	1	49	0.0	-73.97	365.36	9.14	-64.83
CCC1CCCC[N@@H+]1CCNC(=O)C1=CC=C(C(=O)[O-])C=C1Cl	REAL300004648872	0	46	0.0	-73.16	355.39	8.63	-64.53
CCC1CCCC[N@H+]1CCNC(=O)C1=CC=C(C(=O)[O-])C=C1Cl	REAL300004648872	1	46	0.0	-72.57	361.98	8.96	-63.61
CCC1CCCC[N@@H+]1CCNC(=O)C1CC2(CC(C(=O)[O-])C2)C1	REAL300004648873	0	53	0.0	-74.77	390.05	9.28	-65.49
CCC1CCCC[N@H+]1CCNC(=O)C1CC2(CC(C(=O)[O-])C2)C1	REAL300004648873	1	53	0.0	-73.76	383.19	8.97	-64.79
CCC1CCCC[N@@H+]1CCNC(=O)C1=CC(OC)=CC(C(=O)[O-])=N1	REAL300004648874	0	49	0.0	-57.21	370.76	5.72	-51.49
CCC1CCCC[N@H+]1CCNC(=O)C1=CC(OC)=CC(C(=O)[O-])=N1	REAL300004648874	1	49	0.0	-56.68	377.35	6.04	-50.64
CCC1CCCC[N@@H+]1CCNC(=O)C1=CC=C(C(=O)[O-])N1C	REAL300004648875	0	47	0.0	-73.64	345.53	7.33	-66.31
CCC1CCCC[N@H+]1CCNC(=O)C1=CC=C(C(=O)[O-])N1C	REAL300004648875	1	47	0.0	-73.36	352.36	7.65	-65.71
CCC1CCCC[N@@H+]1CCNC(=O)C1=CC=C(CCC(=O)[O-])C=C1	REAL300004648876	0	52	0.0	-72.52	392.64	10.01	-62.51
CCC1CCCC[N@H+]1CCNC(=O)C1=CC=C(CCC(=O)[O-])C=C1	REAL300004648876	1	52	0.0	-72.51	393.07	10.02	-62.49
CCC1CCCC[N@@H+]1CCNC(=O)C1=C(C(=O)[O-])C(C)=NN1	REAL300004648877	0	46	0.0	-72.98	344.63	6.24	-66.74
CCC1CCCC[N@H+]1CCNC(=O)C1=C(C(=O)[O-])C(C)=NN1	REAL300004648877	1	46	0.0	-73.05	345.03	6.27	-66.78
CCC1CCCC[N@@H+]1CCNC(=O)C1CC2(C1)C(C(=O)[O-])C2(F)F	REAL300004648878	0	50	0.0	-63.77	382.74	8.89	-54.88
CCC1CCCC[N@H+]1CCNC(=O)C1CC2(C1)C(C(=O)[O-])C2(F)F	REAL300004648878	1	50	0.0	-63.45	376.63	8.60	-54.85
CCC1CCCC[N@@H+]1CCNC(=O)C1=CSC(C(=O)[O-])=N1	REAL300004648879	0	42	0.0	-56.93	332.58	5.28	-51.65
CCC1CCCC[N@H+]1CCNC(=O)C1=CSC(C(=O)[O-])=N1	REAL300004648879	1	42	0.0	-56.28	339.16	5.58	-50.70
CCC1CCCC[N@@H+]1CCNC(=O)C1=C(C)SC(C(=O)[O-])=C1	REAL300004648880	0	46	0.0	-62.29	353.35	7.97	-54.32
CCC1CCCC[N@H+]1CCNC(=O)C1=C(C)SC(C(=O)[O-])=C1	REAL300004648880	1	46	0.0	-61.77	358.76	8.27	-53.50
CCC1CCCC[N@@H+]1CCNC(=O)C1=CC2=C(SC(C(=O)[O-])=C2)S1	REAL300004648881	0	46	0.0	-75.02	372.73	8.70	-66.32
CCC1CCCC[N@H+]1CCNC(=O)C1=CC2=C(SC(C(=O)[O-])=C2)S1	REAL300004648881	1	46	0.0	-74.40	379.31	9.02	-65.38
CCC1CCCC[N@@H+]1CCNC(=O)C1=CC(OC)=CC(C(=O)[O-])=C1Cl	REAL300004648882	0	50	0.0	-74.28	380.13	7.91	-66.37
CCC1CCCC[N@H+]1CCNC(=O)C1=CC(OC)=CC(C(=O)[O-])=C1Cl	REAL300004648882	1	50	0.0	-75.50	387.21	8.12	-67.38
CCC1CCCC[N@@H+]1CCNC(=O)C1=C(F)C=CC(C(=O)[O-])=C1C	REAL300004648883	0	49	0.0	-64.00	366.93	8.43	-55.57
CCC1CCCC[N@H+]1CCNC(=O)C1=C(F)C=CC(C(=O)[O-])=C1C	REAL300004648883	1	49	0.0	-64.76	377.44	8.86	-55.90
CCC1CCCC[N@@H+]1CCNC(=O)C1=CC2=C(C(=O)[O-])C=CC=C2S1	REAL300004648884	0	49	0.0	-80.27	378.09	9.40	-70.87
CCC1CCCC[N@H+]1CCNC(=O)C1=CC2=C(C(=O)[O-])C=CC=C2S1	REAL300004648884	1	49	0.0	-79.70	384.67	9.72	-69.98
CCC1CCCC[N@@H+]1CCNC(=O)CCC1=CC=CN=C1C(=O)[O-]	REAL300004648885	0	51	0.0	-71.46	382.98	7.91	-63.55
CCC1CCCC[N@H+]1CCNC(=O)CCC1=CC=CN=C1C(=O)[O-]	REAL300004648885	1	51	0.0	-70.65	376.05	7.67	-62.98
CCC1CCCC[N@@H+]1CCNC(=O)C12CC(C(=O)[O-])(C1)CO2	REAL300004648886	0	48	0.0	-65.18	352.71	5.80	-59.38
CCC1CCCC[N@H+]1CCNC(=O)C12CC(C(=O)[O-])(C1)CO2	REAL300004648886	1	48	0.0	-65.65	359.43	6.01	-59.64
CCC1CCCC[N@@H+]1CCNC(=O)/C=C/C1=CC=C(C(=O)[O-])C=C1	REAL300004648887	0	50	0.0	-77.81	377.44	9.32	-68.49
CCC1CCCC[N@H+]1CCNC(=O)/C=C/C1=CC=C(C(=O)[O-])C=C1	REAL300004648887	1	50	0.0	-77.27	384.01	9.63	-67.64
CCC1CCCC[N@@H+]1CCNC(=O)C1(C(=O)[O-])CC2(CCC2)C1	REAL300004648888	0	53	0.0	-52.85	379.34	8.86	-43.99
CCC1CCCC[N@H+]1CCNC(=O)C1(C(=O)[O-])CC2(CCC2)C1	REAL300004648888	1	53	0.0	-49.93	380.63	9.14	-40.79
CCC1CCCC[N@@H+]1CCNC(=O)C1=C(C(=O)[O-])C=NN1C	REAL300004648889	0	46	0.0	-67.36	349.22	5.56	-61.80
CCC1CCCC[N@H+]1CCNC(=O)C1=C(C(=O)[O-])C=NN1C	REAL300004648889	1	46	0.0	-64.14	355.48	5.86	-58.28
CCC1CCCC[N@@H+]1CCNC(=O)C1=CC2=C(N1)C(C(=O)[O-])=CS2	REAL300004648890	0	47	0.0	-63.95	368.08	7.15	-56.80
CCC1CCCC[N@H+]1CCNC(=O)C1=CC2=C(N1)C(C(=O)[O-])=CS2	REAL300004648890	1	47	0.0	-63.39	374.67	7.46	-55.93
CCC1CCCC[N@@H+]1CCNC(=O)C1=CC2=C(C=C(C(=O)[O-])S2)N1	REAL300004648891	0	47	0.0	-76.12	368.27	7.28	-68.84
CCC1CCCC[N@H+]1CCNC(=O)C1=CC2=C(C=C(C(=O)[O-])S2)N1	REAL300004648891	1	47	0.0	-75.52	374.86	7.59	-67.93
CCC1CCCC[N@@H+]1CCNC(=O)C1=CC2=C(N1)C(C(=O)[O-])=CO2	REAL300004648892	0	47	0.0	-65.97	359.44	6.27	-59.70
CCC1CCCC[N@H+]1CCNC(=O)C1=CC2=C(N1)C(C(=O)[O-])=CO2	REAL300004648892	1	47	0.0	-65.46	366.02	6.60	-58.86
CCC1CCCC[N@@H+]1CCNC(=O)C1=CC=CC(C(=O)[O-])=C1C	REAL300004648893	0	49	0.0	-80.06	353.04	8.67	-71.39
CCC1CCCC[N@H+]1CCNC(=O)C1=CC=CC(C(=O)[O-])=C1C	REAL300004648893	1	49	0.0	-79.94	359.60	8.99	-70.95
CCC1CCCC[N@@H+]1CCNC(=O)C=CC1=CC=C(C(=O)[O-])N=C1	REAL300004648894	0	49	0.0	-79.15	373.21	7.54	-71.61
CCC1CCCC[N@H+]1CCNC(=O)C=CC1=CC=C(C(=O)[O-])N=C1	REAL300004648894	1	49	0.0	-78.64	379.79	7.86	-70.78
CCC1CCCC[N@@H+]1CCNC(=O)C1=CC(C(=O)[O-])=CS1	REAL300004648895	0	43	0.0	-77.58	336.13	7.13	-70.45
CCC1CCCC[N@H+]1CCNC(=O)C1=CC(C(=O)[O-])=CS1	REAL300004648895	1	43	0.0	-76.96	342.71	7.45	-69.51
CCC1CCCC[N@@H+]1CCNC(=O)[C@@H]1[C@H]2CC[C@H](O2)[C@@H]1C(=O)[O-]	REAL300004648896	0	51	0.0	-59.42	369.51	6.80	-52.62
CCC1CCCC[N@H+]1CCNC(=O)[C@@H]1[C@H]2CC[C@H](O2)[C@@H]1C(=O)[O-]	REAL300004648896	1	51	0.0	-57.77	370.38	6.57	-51.20
CCC1CCCC[N@@H+]1CCNC(=O)C1=CC=CC2=C(C(=O)[O-])C=CC=C12	REAL300004648897	0	52	0.0	-81.46	378.94	10.19	-71.27
CCC1CCCC[N@H+]1CCNC(=O)C1=CC=CC2=C(C(=O)[O-])C=CC=C12	REAL300004648897	1	52	0.0	-80.80	385.48	10.50	-70.30
CCC1CCCC[N@@H+]1CCNC(=O)[C@@]1(C(C)C)C[C@H]1C(=O)[O-]	REAL300004648898	0	52	0.0	-55.83	377.65	8.35	-47.48
CCC1CCCC[N@H+]1CCNC(=O)[C@@]1(C(C)C)C[C@H]1C(=O)[O-]	REAL300004648898	1	52	0.0	-57.25	372.20	8.20	-49.05
CCC1CCCC[N@@H+]1CCNC(=O)CC1=CC=C(C(=O)[O-])C=C1C	REAL300004648899	0	52	0.0	-84.79	390.44	9.57	-75.22
CCC1CCCC[N@H+]1CCNC(=O)CC1=CC=C(C(=O)[O-])C=C1C	REAL300004648899	1	52	0.0	-84.96	390.86	9.57	-75.39
CCC1CCCC[N@@H+]1CCNC(=O)CC1=CC(C(=O)[O-])=CS1	REAL300004648900	0	46	0.0	-79.84	365.29	8.24	-71.60
CCC1CCCC[N@H+]1CCNC(=O)CC1=CC(C(=O)[O-])=CS1	REAL300004648900	1	46	0.0	-80.34	359.21	7.95	-72.39
CCC1CCCC[N@@H+]1CCNC(=O)CC1=CC=C(C(=O)[O-])C(F)=C1	REAL300004648901	0	49	0.0	-86.43	378.29	9.12	-77.31
CCC1CCCC[N@H+]1CCNC(=O)CC1=CC=C(C(=O)[O-])C(F)=C1	REAL300004648901	1	49	0.0	-86.91	372.21	8.84	-78.07
CCC1CCCC[N@@H+]1CCNC(=O)C1=C2CCCCC2=C(C(=O)[O-])S1	REAL300004648902	0	53	0.0	-66.77	391.92	9.66	-57.11
CCC1CCCC[N@H+]1CCNC(=O)C1=C2CCCCC2=C(C(=O)[O-])S1	REAL300004648902	1	53	0.0	-66.17	398.50	9.98	-56.19
CCC1CCCC[N@@H+]1CCNC(=O)C12CCC(C(=O)[O-])(CC1)CC2	REAL300004648903	0	56	0.0	-76.05	386.47	9.02	-67.03
CCC1CCCC[N@H+]1CCNC(=O)C12CCC(C(=O)[O-])(CC1)CC2	REAL300004648903	1	56	0.0	-74.47	386.00	9.11	-65.36
C[N@H+](CCCO)C1CCN(C(=O)C2=CC=C(C(=O)[O-])C=C2)CC1	REAL300004648927	0	47	0.0	-77.47	356.85	6.07	-71.40
C[N@@H+](CCCO)C1CCN(C(=O)C2=CC=C(C(=O)[O-])C=C2)CC1	REAL300004648927	1	47	0.0	-78.23	355.57	6.04	-72.19
C[N@H+](CCCO)C1CCN(C(=O)C2=CC=CC(OCC(=O)[O-])=C2)CC1	REAL300004648928	0	51	0.0	-84.56	387.27	6.31	-78.25
C[N@@H+](CCCO)C1CCN(C(=O)C2=CC=CC(OCC(=O)[O-])=C2)CC1	REAL300004648928	1	51	0.0	-70.63	387.42	6.32	-64.31
C[N@H+](CCCO)C1CCN(C(=O)C2=CC=CC(C(=O)[O-])=C2)CC1	REAL300004648929	0	47	0.0	-88.46	355.06	6.01	-82.45
C[N@@H+](CCCO)C1CCN(C(=O)C2=CC=CC(C(=O)[O-])=C2)CC1	REAL300004648929	1	47	0.0	-70.44	356.93	6.08	-64.36
C[N@H+](CCCO)C1CCN(C(=O)C2=CC=C(C(=O)[O-])S2)CC1	REAL300004648930	0	44	0.0	-73.93	347.87	5.20	-68.73
C[N@@H+](CCCO)C1CCN(C(=O)C2=CC=C(C(=O)[O-])S2)CC1	REAL300004648930	1	44	0.0	-73.88	347.84	5.18	-68.70
C[N@H+](CCCO)C1CCN(C(=O)C2=CC=CC(C(=O)[O-])=N2)CC1	REAL300004648931	0	46	0.0	-61.30	351.65	5.13	-56.17
C[N@@H+](CCCO)C1CCN(C(=O)C2=CC=CC(C(=O)[O-])=N2)CC1	REAL300004648931	1	46	0.0	-61.67	351.62	5.12	-56.55
CC(SC1=CC=CC=C1C(=O)N1CCC([N@H+](C)CCCO)CC1)C(=O)[O-]	REAL300004648932	0	54	0.0	-80.48	413.22	7.85	-72.63
CC(SC1=CC=CC=C1C(=O)N1CCC([N@@H+](C)CCCO)CC1)C(=O)[O-]	REAL300004648932	1	54	0.0	-75.80	414.61	7.92	-67.88
CCOC1=CC(C(=O)N2CCC([N@H+](C)CCCO)CC2)=CC=C1OCC(=O)[O-]	REAL300004648933	0	58	0.0	-83.02	438.98	7.04	-75.98
CCOC1=CC(C(=O)N2CCC([N@@H+](C)CCCO)CC2)=CC=C1OCC(=O)[O-]	REAL300004648933	1	58	0.0	-83.76	437.32	6.98	-76.78
C[N@H+](CCCO)C1CCN(C(=O)CCC2=CC=C(C(=O)[O-])C=C2)CC1	REAL300004648934	0	53	0.0	-82.69	402.51	7.90	-74.79
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C[N@@H+](CCCO)C1CCN(C(=O)C2=CC3=C(C=C(C(=O)[O-])S3)N2)CC1	REAL300004649038	1	48	0.0	-80.48	378.71	5.72	-74.76
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CC1=C(C(=O)[O-])C=CC=C1C(=O)N1CCC([N@H+](C)CCCO)CC1	REAL300004649040	0	50	0.0	-81.12	370.34	6.54	-74.58
CC1=C(C(=O)[O-])C=CC=C1C(=O)N1CCC([N@@H+](C)CCCO)CC1	REAL300004649040	1	50	0.0	-81.17	370.33	6.53	-74.64
C[N@H+](CCCO)C1CCN(C(=O)C=CC2=CC=C(C(=O)[O-])N=C2)CC1	REAL300004649041	0	50	0.0	-83.86	385.65	5.81	-78.05
C[N@@H+](CCCO)C1CCN(C(=O)C=CC2=CC=C(C(=O)[O-])N=C2)CC1	REAL300004649041	1	50	0.0	-84.00	385.60	5.79	-78.21
C=C1CCC1(C(=O)[O-])C(=O)N1CCC([N@H+](C)CCCO)CC1	REAL300004649042	0	48	0.0	-66.09	341.35	4.92	-61.17
C=C1CCC1(C(=O)[O-])C(=O)N1CCC([N@@H+](C)CCCO)CC1	REAL300004649042	1	48	0.0	-69.32	350.26	5.27	-64.05
C[N@H+](CCCO)C1CCN(C(=O)C2=CC(C(=O)[O-])=CS2)CC1	REAL300004649043	0	44	0.0	-86.06	346.87	5.03	-81.03
C[N@@H+](CCCO)C1CCN(C(=O)C2=CC(C(=O)[O-])=CS2)CC1	REAL300004649043	1	44	0.0	-86.07	346.87	5.02	-81.05
C[N@H+](CCCO)C1CCN(C(=O)[C@@H]2[C@H]3CC[C@H](O3)[C@@H]2C(=O)[O-])CC1	REAL300004649044	0	52	0.0	-77.61	375.69	4.67	-72.94
C[N@@H+](CCCO)C1CCN(C(=O)[C@@H]2[C@H]3CC[C@H](O3)[C@@H]2C(=O)[O-])CC1	REAL300004649044	1	52	0.0	-77.72	375.69	4.66	-73.06
C[N@H+](CCCO)C1CCN(C(=O)C2=CC=CC3=C(C(=O)[O-])C=CC=C23)CC1	REAL300004649045	0	53	0.0	-82.07	396.36	8.16	-73.91
C[N@@H+](CCCO)C1CCN(C(=O)C2=CC=CC3=C(C(=O)[O-])C=CC=C23)CC1	REAL300004649045	1	53	0.0	-82.08	396.39	8.15	-73.93
CC(C)[C@]1(C(=O)N2CCC([N@H+](C)CCCO)CC2)C[C@H]1C(=O)[O-]	REAL300004649046	0	53	0.0	-62.90	379.18	6.00	-56.90
CC(C)[C@]1(C(=O)N2CCC([N@@H+](C)CCCO)CC2)C[C@H]1C(=O)[O-]	REAL300004649046	1	53	0.0	-74.24	381.74	6.08	-68.16
CC1=CC(C(=O)[O-])=CC=C1CC(=O)N1CCC([N@H+](C)CCCO)CC1	REAL300004649047	0	53	0.0	-93.35	397.77	7.54	-85.81
CC1=CC(C(=O)[O-])=CC=C1CC(=O)N1CCC([N@@H+](C)CCCO)CC1	REAL300004649047	1	53	0.0	-93.10	397.76	7.55	-85.55
C[N@H+](CCCO)C1CCN(C(=O)CC2=CC(C(=O)[O-])=CS2)CC1	REAL300004649048	0	47	0.0	-89.83	372.65	6.22	-83.61
C[N@@H+](CCCO)C1CCN(C(=O)CC2=CC(C(=O)[O-])=CS2)CC1	REAL300004649048	1	47	0.0	-87.60	372.63	6.23	-81.37
C[N@H+](CCCO)C1CCN(C(=O)CC2=CC=C(C(=O)[O-])C(F)=C2)CC1	REAL300004649049	0	50	0.0	-94.81	385.63	7.11	-87.70
C[N@@H+](CCCO)C1CCN(C(=O)CC2=CC=C(C(=O)[O-])C(F)=C2)CC1	REAL300004649049	1	50	0.0	-95.08	385.63	7.11	-87.97
C[N@H+](CCCO)C1CCN(C(=O)[C@H]2[C@@H](C(=O)[O-])C2(C)C)CC1	REAL300004649050	0	50	0.0	-78.46	362.35	5.91	-72.55
C[N@@H+](CCCO)C1CCN(C(=O)[C@H]2[C@@H](C(=O)[O-])C2(C)C)CC1	REAL300004649050	1	50	0.0	-78.59	362.32	5.91	-72.68
C[N@H+](CCCO)C1CCN(C(=O)C2=C3CCCCC3=C(C(=O)[O-])S2)CC1	REAL300004649051	0	54	0.0	-74.66	406.18	7.63	-67.03
C[N@@H+](CCCO)C1CCN(C(=O)C2=C3CCCCC3=C(C(=O)[O-])S2)CC1	REAL300004649051	1	54	0.0	-74.94	406.65	7.59	-67.35
C[N@H+](CCCO)C1CCN(C(=O)C23CCC(C(=O)[O-])(CC2)CC3)CC1	REAL300004649052	0	57	0.0	-81.64	391.47	6.70	-74.94
C[N@@H+](CCCO)C1CCN(C(=O)C23CCC(C(=O)[O-])(CC2)CC3)CC1	REAL300004649052	1	57	0.0	-81.50	390.48	6.67	-74.83
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CC(C1=CC=CN=C1)N1CCN(C(=O)C[N@H+]2CCCC(C(=O)[O-])C2)CC1	REAL300004649134	1	54	0.0	-47.28	393.03	7.96	-39.32
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COC1=CC=C(C(CO)N(C)C(=O)C[N@H+]2CCCC(C(=O)[O-])C2)C=C1	REAL300004649277	1	51	0.0	-49.48	379.57	6.33	-43.15
CCC1=CC(N2CCCC(NC(=O)C[N@@H+]3CCCC(C(=O)[O-])C3)C2)=NC=N1	REAL300004649396	0	56	0.0	-50.27	421.92	8.63	-41.64
CCC1=CC(N2CCCC(NC(=O)C[N@H+]3CCCC(C(=O)[O-])C3)C2)=NC=N1	REAL300004649396	1	56	0.0	-53.51	424.49	8.16	-45.35
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CC(C)(C(=O)[O-])C(=O)NC1CCCN(C2=CC(N3CCOCC3)=NC=[NH+]2)C1	REAL300004649447	0	54	0.0	-80.94	406.19	6.55	-74.39
CC(C)(C(=O)[O-])C(=O)NC1CCCN(C2=CC(N3CCOCC3)=[NH+]C=N2)C1	REAL300004649447	1	54	0.0	-81.05	406.24	6.53	-74.52
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O=C([O-])CCCC(=O)NC1CCCN(C2=CC(N3CCOCC3)=[NH+]C=N2)C1	REAL300004649448	1	54	0.0	-78.63	413.16	5.91	-72.72
CC(CC(=O)[O-])CC(=O)NC1CCCN(C2=CC(N3CCOCC3)=NC=[NH+]2)C1	REAL300004649449	0	57	0.0	-78.15	425.84	6.36	-71.79
CC(CC(=O)[O-])CC(=O)NC1CCCN(C2=CC(N3CCOCC3)=[NH+]C=N2)C1	REAL300004649449	1	57	0.0	-77.31	425.77	6.37	-70.94
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O=C([O-])[C@@H]1CC[C@@H]1C(=O)NC1CCCN(C2=CC(N3CCOCC3)=[NH+]C=N2)C1	REAL300004649451	1	55	0.0	-67.23	415.89	5.65	-61.58
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O=C([O-])[C@@H]1C[C@@H]1C(=O)NC1CCCN(C2=CC(N3CCOCC3)=[NH+]C=N2)C1	REAL300004649453	1	52	0.0	-81.17	400.20	5.80	-75.37
CCC(C(=O)[O-])C(=O)NC1CCCN(C2=CC(N3CCOCC3)=NC=[NH+]2)C1	REAL300004649454	0	54	0.0	-56.39	411.22	5.74	-50.65
CCC(C(=O)[O-])C(=O)NC1CCCN(C2=CC(N3CCOCC3)=[NH+]C=N2)C1	REAL300004649454	1	54	0.0	-59.59	405.13	5.99	-53.60
CC(C)C(C(=O)[O-])C(=O)NC1CCCN(C2=CC(N3CCOCC3)=NC=[NH+]2)C1	REAL300004649455	0	57	0.0	-57.99	431.13	5.97	-52.02
CC(C)C(C(=O)[O-])C(=O)NC1CCCN(C2=CC(N3CCOCC3)=[NH+]C=N2)C1	REAL300004649455	1	57	0.0	-62.20	427.22	6.32	-55.88
O=C([O-])[C@@H]1C[C@H]1C(=O)NC1CCCN(C2=CC(N3CCOCC3)=NC=[NH+]2)C1	REAL300004649456	0	52	0.0	-72.26	402.76	5.82	-66.44
O=C([O-])[C@@H]1C[C@H]1C(=O)NC1CCCN(C2=CC(N3CCOCC3)=[NH+]C=N2)C1	REAL300004649456	1	52	0.0	-72.27	402.74	5.83	-66.44
O=C([O-])[C@H]1C[C@@H](C(=O)NC2CCCN(C3=CC(N4CCOCC4)=NC=[NH+]3)C2)C1	REAL300004649457	0	55	0.0	-77.88	422.07	5.95	-71.93
O=C([O-])[C@H]1C[C@@H](C(=O)NC2CCCN(C3=CC(N4CCOCC4)=[NH+]C=N3)C2)C1	REAL300004649457	1	55	0.0	-81.43	419.47	5.80	-75.63
CCCC(C(=O)[O-])C(=O)NC1CCCN(C2=CC(N3CCOCC3)=NC=[NH+]2)C1	REAL300004649458	0	57	0.0	-53.22	426.71	6.75	-46.47
CCCC(C(=O)[O-])C(=O)NC1CCCN(C2=CC(N3CCOCC3)=[NH+]C=N2)C1	REAL300004649458	1	57	0.0	-59.69	426.63	6.76	-52.93
COC(C(=O)[O-])C(=O)NC1CCCN(C2=CC(N3CCOCC3)=NC=[NH+]2)C1	REAL300004649459	0	52	0.0	-58.80	402.47	5.01	-53.79
COC(C(=O)[O-])C(=O)NC1CCCN(C2=CC(N3CCOCC3)=[NH+]C=N2)C1	REAL300004649459	1	52	0.0	-64.31	402.39	5.02	-59.29
C[C@]1(C(=O)NC2CCCN(C3=CC(N4CCOCC4)=NC=[NH+]3)C2)C[C@H]1C(=O)[O-]	REAL300004649460	0	55	0.0	-86.62	416.60	7.35	-79.27
C[C@]1(C(=O)NC2CCCN(C3=CC(N4CCOCC4)=[NH+]C=N3)C2)C[C@H]1C(=O)[O-]	REAL300004649460	1	55	0.0	-85.65	419.97	6.75	-78.90
CC(C(=O)[O-])C(=O)NC1CCCN(C2=CC(N3CCOCC3)=NC=[NH+]2)C1	REAL300004649461	0	51	0.0	-77.95	387.53	5.98	-71.97
CC(C(=O)[O-])C(=O)NC1CCCN(C2=CC(N3CCOCC3)=[NH+]C=N2)C1	REAL300004649461	1	51	0.0	-78.47	387.38	5.95	-72.52
CC1CC1(C(=O)[O-])C(=O)NC1CCCN(C2=CC(N3CCOCC3)=NC=[NH+]2)C1	REAL300004649462	0	55	0.0	-57.23	418.81	6.23	-51.00
CC1CC1(C(=O)[O-])C(=O)NC1CCCN(C2=CC(N3CCOCC3)=[NH+]C=N2)C1	REAL300004649462	1	55	0.0	-58.96	414.90	6.58	-52.38
O=C([O-])C1CCC[N@H+](CC(=O)N2CCN(CC3=NC=CN3)CC2)C1	REAL300004649539	0	49	0.0	-48.25	360.46	4.64	-43.61
O=C([O-])C1CCC[N@@H+](CC(=O)N2CCN(CC3=NC=CN3)CC2)C1	REAL300004649539	1	49	0.0	-52.68	368.19	5.62	-47.06
O=C([O-])C1CCC[N@H+](CC(=O)NC2CCC3=CNN=C3C2)C1	REAL300004649625	0	44	0.0	-54.83	331.04	5.65	-49.18
O=C([O-])C1CCC[N@@H+](CC(=O)NC2CCC3=CNN=C3C2)C1	REAL300004649625	1	44	0.0	-50.56	330.22	5.20	-45.36
CC1=CC=C(NCCCNC(=O)C2=CC=C(C(=O)[O-])C=C2)[NH+]=C1	REAL300004649654	1	42	0.0	-70.04	350.99	7.12	-62.92
CC1=CC=C(NCCCNC(=O)C2=CC=CC(OCC(=O)[O-])=C2)[NH+]=C1	REAL300004649655	1	46	0.0	-76.81	382.08	7.38	-69.43
CC1=CC=C(NCCCNC(=O)C2=CC=CC(C(=O)[O-])=C2)[NH+]=C1	REAL300004649656	1	42	0.0	-79.79	351.01	7.10	-72.69
CC1=CC=C(NCCCNC(=O)C2=CC=C(C(=O)[O-])S2)[NH+]=C1	REAL300004649657	1	39	0.0	-63.63	345.30	6.27	-57.36
CC1=CC=C(NCCCNC(=O)C2=CC=CC(C(=O)[O-])=N2)[NH+]=C1	REAL300004649658	1	41	0.0	-60.02	349.12	5.38	-54.64
CC1=CC=C(NCCCNC(=O)C2=CC=CC=C2SC(C)C(=O)[O-])[NH+]=C1	REAL300004649659	1	49	0.0	-78.17	403.82	8.86	-69.31
CCOC1=CC(C(=O)NCCCNC2=CC=C(C)C=[NH+]2)=CC=C1OCC(=O)[O-]	REAL300004649660	1	53	0.0	-75.12	433.07	8.05	-67.07
CC1=CC=C(NCCCNC(=O)CCC2=CC=C(C(=O)[O-])C=C2)[NH+]=C1	REAL300004649661	1	48	0.0	-74.09	397.07	8.59	-65.50
CC1=CC=C(NCCCNC(=O)C2=CC=NC(C(=O)[O-])=C2)[NH+]=C1	REAL300004649662	1	41	0.0	-81.81	347.09	5.34	-76.47
CC1=CC=C(NCCCNC(=O)C=CC2=CC=C(C(=O)[O-])C=C2)[NH+]=C1	REAL300004649663	1	46	0.0	-73.60	385.52	8.30	-65.30
CC1=CC=C(NCCCNC(=O)C2=CC(C(=O)[O-])=CC([N+](=O)[O-])=C2)[NH+]=C1	REAL300004649664	1	44	0.0	-57.61	379.16	7.77	-49.84
CC1=CC=C(NCCCNC(=O)C2=CC(C(=O)[O-])=CC([N+](=O)[O-])=C2)[NH+]=C1	REAL300004649665	1	44	0.0	-57.61	379.16	7.77	-49.84
CC1=C(C(=O)[O-])C=NN1C1=CC=C(C(=O)NCCCNC2=CC=C(C)C=[NH+]2)C=C1	REAL300004649666	1	52	0.0	-74.91	426.00	8.66	-66.25
CC1=CC=C(NCCCNC(=O)C2=CC(C(=O)[O-])=NN2C2=CC=CC=C2)[NH+]=C1	REAL300004649667	1	49	0.0	-83.84	408.64	8.70	-75.14
CC1=CC=C(NCCCNC(=O)C2=CC=C(C(=O)[O-])O2)[NH+]=C1	REAL300004649668	1	39	0.0	-59.85	337.43	5.50	-54.35
CC1=CC=C(NCCCNC(=O)CCC2=CC=CC=C2C(=O)[O-])[NH+]=C1	REAL300004649669	1	48	0.0	-68.63	388.52	8.33	-60.30
CC1=CC=C(NCCCNC(=O)C2=CC(C)=C(OCC(=O)[O-])C(C)=C2)[NH+]=C1	REAL300004649670	1	52	0.0	-72.01	426.10	8.93	-63.08
CC1=CC=C(NCCCNC(=O)CC2=CC=CC(C(=O)[O-])=C2)[NH+]=C1	REAL300004649671	1	45	0.0	-78.72	375.67	7.77	-70.95
CC1=CC=C(NCCCNC(=O)C2CCCC(C(=O)[O-])C2)[NH+]=C1	REAL300004649672	1	48	0.0	-77.29	377.11	7.35	-69.94
CC1=CC=C(NCCCNC(=O)C2=CC=C(C(=O)[O-])N=C2)[NH+]=C1	REAL300004649673	1	41	0.0	-70.07	346.87	5.32	-64.75
CC1=CC=C(NCCCNC(=O)C2=CC=C(C(=O)[O-])C=N2)[NH+]=C1	REAL300004649674	1	41	0.0	-61.13	348.40	5.37	-55.76
CC1=CC=C(NCCCNC(=O)CC(C)(C)CC(=O)[O-])[NH+]=C1	REAL300004649675	1	47	0.0	-68.95	360.16	6.53	-62.42
CC1=CC=C(NCCCNC(=O)C2=CC=C(C(=O)[O-])C=C2F)[NH+]=C1	REAL300004649676	1	42	0.0	-70.14	355.52	7.18	-62.96
CC1=CC=C(NCCCNC(=O)C2=CN=C(C(=O)[O-])C=N2)[NH+]=C1	REAL300004649677	1	40	0.0	-63.36	343.99	3.51	-59.85
CC1=CC=C(NCCCNC(=O)[C@H]2CC[C@H](C(=O)[O-])CC2)[NH+]=C1	REAL300004649678	1	48	0.0	-68.95	375.79	7.31	-61.64
CC1=CC=C(NCCCNC(=O)C2CCC(C(=O)[O-])CC2)[NH+]=C1	REAL300004649679	1	48	0.0	-69.66	377.12	7.35	-62.31
CC1=CC=C(NCCCNC(=O)CC2=CC=C(C(=O)[O-])C=C2)[NH+]=C1	REAL300004649680	1	45	0.0	-80.28	375.67	7.79	-72.49
CC1=CC=C(NCCCNC(=O)CN2C=C(C(=O)[O-])N=N2)[NH+]=C1	REAL300004649681	1	41	0.0	-82.30	352.82	3.76	-78.54
CC1=CC=C(NCCCNC(=O)C2=CC=C(C(=O)[O-])C(C)=N2)[NH+]=C1	REAL300004649682	1	44	0.0	-61.09	364.67	5.89	-55.20
CC1=CC=C(NCCCNC(=O)C2=CC(Br)=CC(C(=O)[O-])=C2)[NH+]=C1	REAL300004649683	1	42	0.0	-72.43	372.29	7.70	-64.73
CC1=CC=C(NCCCNC(=O)C2=CC=C(C(=O)[O-])C=C2)[NH+]=C1	REAL300004649684	1	42	0.0	-70.04	350.99	7.12	-62.92
CC1=CC=C(NCCCNC(=O)[C@H]2CC[C@@H](C(=O)[O-])C2)[NH+]=C1	REAL300004649685	1	45	0.0	-75.00	358.24	6.63	-68.37
CC1=CC=C(NCCCNC(=O)C2=CC=CC(CC(=O)[O-])=C2)[NH+]=C1	REAL300004649686	1	45	0.0	-73.80	373.19	7.87	-65.93
CC1=CC=C(NCCCNC(=O)C2=CC=CC=C2C2=CC=CC=C2C(=O)[O-])[NH+]=C1	REAL300004649687	1	52	0.0	-71.74	417.16	10.44	-61.30
CC1=CC=C(NCCCNC(=O)C2=C(CC(=O)[O-])OC=C2)[NH+]=C1	REAL300004649688	1	42	0.0	-73.57	353.45	6.02	-67.55
CC1=COC(CC(=O)[O-])=C1C(=O)NCCCNC1=CC=C(C)C=[NH+]1	REAL300004649689	1	45	0.0	-57.73	380.30	6.64	-51.09
CC1=CC=C(NCCCNC(=O)C2=CC(C(=O)[O-])=CC=N2)[NH+]=C1	REAL300004649690	1	41	0.0	-68.68	348.60	5.39	-63.29
CC1=CC=C(NCCCNC(=O)C23CC(C(=O)[O-])(C2)C3)[NH+]=C1	REAL300004649691	1	43	0.0	-68.14	354.24	6.68	-61.46
CC1=CC=C(NCCCNC(=O)CC2CCC(C(=O)[O-])CC2)[NH+]=C1	REAL300004649692	1	51	0.0	-68.27	388.66	7.84	-60.43
CC1=CC=C(NCCCNC(=O)C23CCC(C(=O)[O-])(CC2)C3)[NH+]=C1	REAL300004649693	1	49	0.0	-77.27	384.96	7.48	-69.79
CC1=CC=C(NCCCNC(=O)C23CCC(C(=O)[O-])(CC2)CC3)[NH+]=C1	REAL300004649694	1	52	0.0	-71.32	394.56	8.01	-63.31
CC1=CC=C(NCCCNC(=O)CC(C)(C)CC(=O)[O-])[NH+]=C1	REAL300004649695	1	47	0.0	-68.95	360.16	6.53	-62.42
CC1=CC=C(NCCCNC(=O)C2=CC=NC3=C(C(=O)[O-])C=NN32)[NH+]=C1	REAL300004649696	1	44	0.0	-72.32	372.86	6.41	-65.91
CC1=CC=C(NCCCNC(=O)C2=C(CC(=O)[O-])C3=CC=CC=C3N2)[NH+]=C1	REAL300004649697	1	49	0.0	-78.73	403.15	7.81	-70.92
CC1=CC=C(NCCCNC(=O)C2=NOC(C(=O)[O-])=C2)[NH+]=C1	REAL300004649698	1	38	0.0	-59.47	331.87	4.67	-54.80
CC1=CC=C(NCCCNC(=O)C2(C(=O)[O-])CCCC2)[NH+]=C1	REAL300004649699	1	45	0.0	-57.09	352.80	6.72	-50.37
CC1=CC=C(NCCCNC(=O)CC2CCCC3=CC=C(C(=O)[O-])C=C32)[NH+]=C1	REAL300004649700	1	55	0.0	-69.70	429.91	10.00	-59.70
CC1=C(C(=O)NCCCNC2=CC=C(C)C=[NH+]2)C=C(C(=O)[O-])O1	REAL300004649701	1	42	0.0	-63.97	354.13	6.24	-57.73
CC1=C(C(=O)[O-])OC(C(=O)NCCCNC2=CC=C(C)C=[NH+]2)=C1	REAL300004649702	1	42	0.0	-60.23	355.35	6.08	-54.15
CC1=CC=C(NCCCNC(=O)CN2C=C(C(=O)[O-])C=N2)[NH+]=C1	REAL300004649703	1	42	0.0	-78.50	357.74	5.25	-73.25
CC1=CC=C(NCCCNC(=O)C2=CC=C(C=CC(=O)[O-])O2)[NH+]=C1	REAL300004649704	1	43	0.0	-62.96	370.55	6.69	-56.27
CC1=CC=C(NCCCNC(=O)C2(C(=O)[O-])CC3(CCC3)C2)[NH+]=C1	REAL300004649705	1	49	0.0	-54.22	381.43	7.89	-46.33
CC1=CC=C(NCCCNC(=O)C2=CC=C(OCC(=O)[O-])C=C2)[NH+]=C1	REAL300004649706	1	46	0.0	-69.79	382.01	7.38	-62.41
CC1=CC=C(NCCCNC(=O)C2CC(C(=O)[O-])=NN2C2=CC=CC=C2)[NH+]=C1	REAL300004649707	1	51	0.0	-78.01	419.13	7.66	-70.35
CC1=CC=C(NCCCNC(=O)CCSCC(=O)[O-])[NH+]=C1	REAL300004649708	1	42	0.0	-67.66	360.83	6.30	-61.36
CC1=CC=C(NCCCNC(=O)C2=CC=C(C(=O)[O-])C=N2)[NH+]=C1	REAL300004649709	1	41	0.0	-61.13	348.40	5.37	-55.76
CC1=CC=C(NCCCNC(=O)C2=CC(C(=O)[O-])=NN2C)[NH+]=C1	REAL300004649710	1	42	0.0	-68.72	353.44	4.76	-63.96
CC1=CC=C(NCCCNC(=O)[C@H]2C[C@@H](C)[C@H](C(=O)[O-])O2)[NH+]=C1	REAL300004649711	1	46	0.0	-76.28	373.35	6.62	-69.66
CC1=CC=C(NCCCNC(=O)C(C)(C)CCC(=O)[O-])[NH+]=C1	REAL300004649712	1	47	0.0	-74.30	368.97	6.66	-67.64
CC1=CC=C(NCCCNC(=O)C2=CC=C(CC(=O)[O-])C=C2)[NH+]=C1	REAL300004649713	1	45	0.0	-67.58	373.18	7.88	-59.70
CC1=CC=C(NCCCNC(=O)C2=CC=C(C=CC(=O)[O-])C=C2)[NH+]=C1	REAL300004649714	1	46	0.0	-71.33	383.08	8.39	-62.94
CC1=CC=C(NCCCNC(=O)C=CC2=CC(C(=O)[O-])=CO2)[NH+]=C1	REAL300004649715	1	43	0.0	-70.41	370.07	6.55	-63.86
CC1=CC=C(NCCCNC(=O)C2=CC=CC=C2CCC(=O)[O-])[NH+]=C1	REAL300004649716	1	48	0.0	-76.59	386.36	8.64	-67.95
CC1=CC=C(NCCCNC(=O)COCC2=C(C(=O)[O-])N=CO2)[NH+]=C1	REAL300004649717	1	45	0.0	-80.33	383.77	2.85	-77.48
CC1=CC=C(NCCCNC(=O)C=CC2=CC=C(C(=O)[O-])O2)[NH+]=C1	REAL300004649718	1	43	0.0	-66.94	371.61	6.92	-60.02
CC1=CC=C(NCCCNC(=O)[C@H]2CC[C@@H](C(=O)[O-])C2)[NH+]=C1	REAL300004649719	1	45	0.0	-75.00	358.24	6.63	-68.37
CC1=CC=C(NCCCNC(=O)C2=CC=C(C)C(C(=O)[O-])=C2)[NH+]=C1	REAL300004649720	1	45	0.0	-79.20	366.99	7.64	-71.56
CC1=CC=C(NCCCNC(=O)C2=CN=CC(C(=O)[O-])=C2)[NH+]=C1	REAL300004649721	1	41	0.0	-71.82	346.16	5.31	-66.51
CC1=CC=C(NCCCNC(=O)C2=CC(C(=O)[O-])=CN=C2C)[NH+]=C1	REAL300004649722	1	44	0.0	-58.47	362.44	5.97	-52.50
CC1=CC=C(NCCCNC(=O)CN2C=CC(C(=O)[O-])=N2)[NH+]=C1	REAL300004649723	1	42	0.0	-89.18	357.07	5.27	-83.91
CC1=CC=C(NCCCNC(=O)CCCN2C=CC(C(=O)[O-])=N2)[NH+]=C1	REAL300004649724	1	48	0.0	-89.03	400.68	6.64	-82.39
CC1=CC=C(NCCCNC(=O)[C@H]2CC[C@@H](CCC(=O)[O-])O2)[NH+]=C1	REAL300004649725	1	49	0.0	-78.43	394.56	7.05	-71.38
CC1=CC=C(NCCCNC(=O)CC[C@@H]2C[C@H](C(=O)[O-])CO2)[NH+]=C1	REAL300004649726	1	49	0.0	-70.49	393.81	5.90	-64.59
CC1=C(C(=O)NCCCNC2=CC=C(C)C=[NH+]2)OC(C(=O)[O-])=C1	REAL300004649727	1	42	0.0	-60.11	355.23	6.18	-53.93
CC1=CC=C(NCCCNC(=O)[C@@H]2C3C=CC(CC3)[C@@H]2C(=O)[O-])[NH+]=C1	REAL300004649728	1	50	0.0	-60.75	382.36	8.18	-52.57
CC1=CC=C(NCCCNC(=O)[C@H]2CCCC[C@H]2C(=O)[O-])[NH+]=C1	REAL300004649729	1	48	0.0	-72.44	364.38	7.87	-64.57
CC1=CC=C(NCCCNC(=O)C[N@@H+]2CCCC(C(=O)[O-])C2)N=C1	REAL300004649730	0	50	0.0	-51.70	388.92	6.84	-44.86
CC1=CC=C(NCCCNC(=O)C[N@H+]2CCCC(C(=O)[O-])C2)N=C1	REAL300004649730	1	50	0.0	-52.38	389.57	6.86	-45.52
CC1=CC=C(NCCCNC(=O)C2(C(=O)[O-])CC2C2=CC=CC=C2)[NH+]=C1	REAL300004649731	1	49	0.0	-51.91	391.00	8.93	-42.98
CC1=CC=C(NCCCNC(=O)C2=C(CC(=O)[O-])C3=CC=CC=C3N2)[NH+]=C1	REAL300004649732	1	49	0.0	-78.73	403.15	7.81	-70.92
CC1=CC=C(NCCCNC(=O)CN2C=C(C(=O)[O-])C3=CC=CC=C32)[NH+]=C1	REAL300004649733	1	49	0.0	-88.64	409.02	9.23	-79.41
CC1=CC=C(NCCCNC(=O)C2CC3(CC3C(=O)[O-])C2)[NH+]=C1	REAL300004649734	1	46	0.0	-77.12	373.78	7.47	-69.65
CC1=CC=C(NCCCNC(=O)[C@H]2C[C@]2(C(=O)[O-])C(C)C)[NH+]=C1	REAL300004649735	1	48	0.0	-77.24	382.76	7.86	-69.38
CC1=CC=C(NCCCNC(=O)C2=CC(C(=O)[O-])=CC=C2C)[NH+]=C1	REAL300004649736	1	45	0.0	-60.65	367.03	7.78	-52.87
CC1=CC=C(NCCCNC(=O)C2CC(C)(C(=O)[O-])C2)[NH+]=C1	REAL300004649737	1	45	0.0	-63.32	360.17	6.51	-56.81
CC1=CC=C(NCCCNC(=O)C2=C(C(=O)[O-])SC=C2)[NH+]=C1	REAL300004649738	1	39	0.0	-78.50	338.78	7.04	-71.46
CC1=CC=C(NCCCNC(=O)C2=CN=CC(C(=O)[O-])=C2C)[NH+]=C1	REAL300004649740	1	44	0.0	-69.69	356.67	5.87	-63.82
CC1=CC=C(NCCCNC(=O)C2=CC=C(C(=O)[O-])C=C2C)[NH+]=C1	REAL300004649741	1	45	0.0	-70.02	367.02	7.78	-62.24
CC1=CC=C(NCCCNC(=O)C2=CC=C(C(=O)[O-])C=C2Cl)[NH+]=C1	REAL300004649742	1	42	0.0	-68.75	363.48	7.61	-61.14
CC1=CC=C(NCCCNC(=O)C2CC3(CC(C(=O)[O-])C3)C2)[NH+]=C1	REAL300004649743	1	49	0.0	-72.05	391.96	7.96	-64.09
COC1=CC(C(=O)[O-])=NC(C(=O)NCCCNC2=CC=C(C)C=[NH+]2)=C1	REAL300004649744	1	45	0.0	-58.02	378.85	4.70	-53.32
CC1=CC=C(NCCCNC(=O)C2=CC=C(C(=O)[O-])N2C)[NH+]=C1	REAL300004649745	1	43	0.0	-70.35	353.62	6.32	-64.03
CC1=CC=C(NCCCNC(=O)C2(C(=O)[O-])CC=CC2)[NH+]=C1	REAL300004649746	1	43	0.0	-57.18	347.47	6.64	-50.54
CC1=CC=C(NCCCNC(=O)C2=CC=C(CCC(=O)[O-])C=C2)[NH+]=C1	REAL300004649747	1	48	0.0	-69.26	394.58	8.68	-60.58
CC1=CC=C(NCCCNC(=O)CC2(CC(=O)[O-])CC2)[NH+]=C1	REAL300004649749	1	45	0.0	-64.35	362.55	6.84	-57.51
CC1=CC=C(NCCCNC(=O)C2CC3(C2)C(C(=O)[O-])C3(F)F)[NH+]=C1	REAL300004649750	1	46	0.0	-69.11	385.07	7.60	-61.51
CC1=CC=C(NCCCNC(=O)C2=CSC(C(=O)[O-])=N2)[NH+]=C1	REAL300004649751	1	38	0.0	-57.41	340.67	4.25	-53.16
CC1=C(C(=O)NCCCNC2=CC=C(C)C=[NH+]2)C=C(C(=O)[O-])S1	REAL300004649752	1	42	0.0	-61.24	361.43	6.95	-54.29
CC1=CC=C(NCCCNC(=O)C2=CC3=C(SC(C(=O)[O-])=C3)S2)[NH+]=C1	REAL300004649753	1	42	0.0	-70.56	380.81	7.68	-62.88
COC1=CC(C(=O)[O-])=C(Cl)C(C(=O)NCCCNC2=CC=C(C)C=[NH+]2)=C1	REAL300004649754	1	46	0.0	-72.95	388.71	6.78	-66.17
CC1=CC=C(NCCCNC(=O)C2=C(F)C=CC(C(=O)[O-])=C2C)[NH+]=C1	REAL300004649755	1	45	0.0	-62.25	374.93	7.40	-54.85
CC1=CC=C(NCCCNC(=O)C2=CC3=C(C(=O)[O-])C=CC=C3S2)[NH+]=C1	REAL300004649756	1	45	0.0	-79.04	386.17	8.38	-70.66
CC1=CC=C(NCCCNC(=O)CCC2=CC=CN=C2C(=O)[O-])[NH+]=C1	REAL300004649757	1	47	0.0	-73.15	384.56	6.56	-66.59
CC1=CC=C(NCCCNC(=O)C23CC(C(=O)[O-])(C2)CO3)[NH+]=C1	REAL300004649758	1	44	0.0	-64.44	361.31	4.66	-59.78
CC1=CC=C(NCCCNC(=O)/C=C/C2=CC=C(C(=O)[O-])C=C2)[NH+]=C1	REAL300004649759	1	46	0.0	-73.61	385.52	8.30	-65.31
CC1=CC=C(NCCCNC(=O)C2(C(=O)[O-])CC3(CCC3)C2)[NH+]=C1	REAL300004649760	1	49	0.0	-54.22	381.43	7.89	-46.33
CC1=CC=C(NCCCNC(=O)C2=C(C(=O)[O-])C=NN2C)[NH+]=C1	REAL300004649761	1	42	0.0	-69.38	356.97	4.52	-64.86
CC1=CC=C(NCCCNC(=O)C2=CC3=C(N2)C(C(=O)[O-])=CS3)[NH+]=C1	REAL300004649762	1	43	0.0	-62.29	376.17	6.12	-56.17
CC1=CC=C(NCCCNC(=O)C2=CC3=C(C=C(C(=O)[O-])S3)N2)[NH+]=C1	REAL300004649763	1	43	0.0	-70.84	376.35	6.25	-64.59
CC1=CC=C(NCCCNC(=O)C2=CC3=C(N2)C(C(=O)[O-])=CO3)[NH+]=C1	REAL300004649764	1	43	0.0	-63.48	367.52	5.26	-58.22
CC1=CC=C(NCCCNC(=O)C2=CC=CC(C(=O)[O-])=C2C)[NH+]=C1	REAL300004649765	1	45	0.0	-76.56	361.15	7.66	-68.90
CC1=CC=C(NCCCNC(=O)C=CC2=CC=C(C(=O)[O-])N=C2)[NH+]=C1	REAL300004649766	1	45	0.0	-75.16	381.30	6.52	-68.64
C=C1CCC1(C(=O)[O-])C(=O)NCCCNC1=CC=C(C)C=[NH+]1	REAL300004649767	1	43	0.0	-56.46	352.38	6.48	-49.98
CC1=CC=C(NCCCNC(=O)C2=CC(C(=O)[O-])=CS2)[NH+]=C1	REAL300004649768	1	39	0.0	-74.62	344.22	6.12	-68.50
CC1=CC=C(NCCCNC(=O)[C@@H]2[C@H]3CC[C@H](O3)[C@@H]2C(=O)[O-])[NH+]=C1	REAL300004649769	1	47	0.0	-67.94	371.40	5.37	-62.57
CC1=CC=C(NCCCNC(=O)C2=CC=CC3=C(C(=O)[O-])C=CC=C23)[NH+]=C1	REAL300004649770	1	48	0.0	-75.94	387.00	9.17	-66.77
CC1=CC=C(NCCCNC(=O)[C@@]2(C(C)C)C[C@H]2C(=O)[O-])[NH+]=C1	REAL300004649771	1	48	0.0	-55.95	377.84	7.41	-48.54
CC1=CC=C(NCCCNC(=O)CC2=CC=C(C(=O)[O-])C=C2C)[NH+]=C1	REAL300004649772	1	48	0.0	-81.60	392.38	8.25	-73.35
CC1=CC=C(NCCCNC(=O)CC2=CC(C(=O)[O-])=CS2)[NH+]=C1	REAL300004649773	1	42	0.0	-77.78	367.22	6.92	-70.86
CC1=CC=C(NCCCNC(=O)CC2=CC=C(C(=O)[O-])C(F)=C2)[NH+]=C1	REAL300004649774	1	45	0.0	-83.03	380.21	7.81	-75.22
CC1=CC=C(NCCCNC(=O)[C@H]2[C@@H](C(=O)[O-])C2(C)C)[NH+]=C1	REAL300004649775	1	45	0.0	-67.46	358.30	6.70	-60.76
CC1=CC=C(NCCCNC(=O)C2=C3CCCCC3=C(C(=O)[O-])S2)[NH+]=C1	REAL300004649776	1	49	0.0	-64.50	400.01	8.64	-55.86
CC1=CC=C(NCCCNC(=O)C23CCC(C(=O)[O-])(CC2)CC3)[NH+]=C1	REAL300004649777	1	52	0.0	-71.32	394.56	8.01	-63.31
O=C([O-])C1=CC=C(C(=O)NC2CC[N@H+](CC3=CC=C(C(F)(F)F)C=C3)C2)C=C1	REAL300004649778	0	47	0.0	-88.26	394.95	10.65	-77.61
O=C([O-])C1=CC=C(C(=O)NC2CC[N@@H+](CC3=CC=C(C(F)(F)F)C=C3)C2)C=C1	REAL300004649778	1	47	0.0	-89.05	396.11	10.73	-78.32
O=C([O-])C1=CC=CC(C(=O)NC2CC[N@H+](CC3=CC=C(C(F)(F)F)C=C3)C2)=C1	REAL300004649779	0	47	0.0	-98.03	394.99	10.67	-87.36
O=C([O-])C1=CC=CC(C(=O)NC2CC[N@@H+](CC3=CC=C(C(F)(F)F)C=C3)C2)=C1	REAL300004649779	1	47	0.0	-97.95	395.32	10.68	-87.27
O=C([O-])C1=CC=C(C(=O)NC2CC[N@H+](CC3=CC=C(C(F)(F)F)C=C3)C2)S1	REAL300004649780	1	44	0.0	-78.38	387.19	9.66	-68.72
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O=C([O-])C1CC12CC(C(=O)NC1CC[N@@H+](CC3=CC=C(C(F)(F)F)C=C3)C1)C2	REAL300004649825	1	51	0.0	-86.93	418.96	11.06	-75.87
O=C([O-])[C@H]1C[C@@H](C(=O)NC2CC[N@H+](CC3=CC=C(C(F)(F)F)C=C3)C2)C1	REAL300004649826	0	47	0.0	-86.89	385.00	9.50	-77.39
O=C([O-])[C@H]1C[C@@H](C(=O)NC2CC[N@@H+](CC3=CC=C(C(F)(F)F)C=C3)C2)C1	REAL300004649826	1	47	0.0	-87.21	386.83	9.65	-77.56
CC(C)[C@@]1(C(=O)[O-])C[C@@H]1C(=O)NC1CC[N@H+](CC2=CC=C(C(F)(F)F)C=C2)C1	REAL300004649827	0	53	0.0	-80.79	427.82	11.65	-69.14
CC(C)[C@@]1(C(=O)[O-])C[C@@H]1C(=O)NC1CC[N@@H+](CC2=CC=C(C(F)(F)F)C=C2)C1	REAL300004649827	1	53	0.0	-89.21	427.05	11.44	-77.77
CC1(C(=O)[O-])CC(C(=O)NC2CC[N@H+](CC3=CC=C(C(F)(F)F)C=C3)C2)C1	REAL300004649828	0	50	0.0	-89.76	406.76	10.11	-79.65
CC1(C(=O)[O-])CC(C(=O)NC2CC[N@@H+](CC3=CC=C(C(F)(F)F)C=C3)C2)C1	REAL300004649828	1	50	0.0	-76.90	402.08	9.90	-67.00
O=C([O-])C1=C(C(=O)NC2CC[N@H+](CC3=CC=C(C(F)(F)F)C=C3)C2)C=CS1	REAL300004649829	0	44	0.0	-91.39	381.35	10.41	-80.98
O=C([O-])C1=C(C(=O)NC2CC[N@@H+](CC3=CC=C(C(F)(F)F)C=C3)C2)C=CS1	REAL300004649829	1	44	0.0	-91.63	382.77	10.62	-81.01
O=C([O-])C1=NNC(C(=O)NC2CC[N@H+](CC3=CC=C(C(F)(F)F)C=C3)C2)=C1	REAL300004649830	0	44	0.0	-91.47	376.69	6.93	-84.54
O=C([O-])C1=NNC(C(=O)NC2CC[N@@H+](CC3=CC=C(C(F)(F)F)C=C3)C2)=C1	REAL300004649830	1	44	0.0	-93.32	379.97	7.13	-86.19
CCCC(C(=O)[O-])C(=O)NC1CC[N@H+](CC2=CC=C(C(F)(F)F)C=C2)C1	REAL300004649831	0	49	0.0	-62.60	392.80	9.90	-52.70
CCCC(C(=O)[O-])C(=O)NC1CC[N@@H+](CC2=CC=C(C(F)(F)F)C=C2)C1	REAL300004649831	1	49	0.0	-60.63	395.81	9.91	-50.72
CN1C(C(=O)[O-])=CC=C1C(=O)NC1CC[N@H+](CC2=CC=C(C(F)(F)F)C=C2)C1	REAL300004649832	0	48	0.0	-86.65	395.43	9.72	-76.93
CN1C(C(=O)[O-])=CC=C1C(=O)NC1CC[N@@H+](CC2=CC=C(C(F)(F)F)C=C2)C1	REAL300004649832	1	48	0.0	-88.15	397.88	9.89	-78.26
O=C([O-])C1(C(=O)NC2CC[N@H+](CC3=CC=C(C(F)(F)F)C=C3)C2)CC=CC1	REAL300004649833	0	48	0.0	-63.05	389.25	10.04	-53.01
O=C([O-])C1(C(=O)NC2CC[N@@H+](CC3=CC=C(C(F)(F)F)C=C3)C2)CC=CC1	REAL300004649833	1	48	0.0	-65.38	392.16	10.22	-55.16
CC1=NNC(C(=O)NC2CC[N@H+](CC3=CC=C(C(F)(F)F)C=C3)C2)=C1C(=O)[O-]	REAL300004649834	0	47	0.0	-87.37	388.33	8.31	-79.06
CC1=NNC(C(=O)NC2CC[N@@H+](CC3=CC=C(C(F)(F)F)C=C3)C2)=C1C(=O)[O-]	REAL300004649834	1	47	0.0	-88.35	390.89	8.49	-79.86
O=C([O-])CC1(CC(=O)NC2CC[N@H+](CC3=CC=C(C(F)(F)F)C=C3)C2)CC1	REAL300004649835	0	50	0.0	-81.15	405.10	10.37	-70.78
O=C([O-])CC1(CC(=O)NC2CC[N@@H+](CC3=CC=C(C(F)(F)F)C=C3)C2)CC1	REAL300004649835	1	50	0.0	-76.09	408.98	10.42	-65.67
O=C([O-])C1=NC(C(=O)NC2CC[N@H+](CC3=CC=C(C(F)(F)F)C=C3)C2)=CS1	REAL300004649836	0	43	0.0	-67.54	382.45	7.65	-59.89
O=C([O-])C1=NC(C(=O)NC2CC[N@@H+](CC3=CC=C(C(F)(F)F)C=C3)C2)=CS1	REAL300004649836	1	43	0.0	-68.53	385.01	7.82	-60.71
COC(C(=O)[O-])C(=O)NC1CC[N@H+](CC2=CC=C(C(F)(F)F)C=C2)C1	REAL300004649837	0	44	0.0	-66.44	368.86	8.20	-58.24
COC(C(=O)[O-])C(=O)NC1CC[N@@H+](CC2=CC=C(C(F)(F)F)C=C2)C1	REAL300004649837	1	44	0.0	-68.17	370.65	8.40	-59.77
C[C@]1(C(=O)NC2CC[N@H+](CC3=CC=C(C(F)(F)F)C=C3)C2)C[C@H]1C(=O)[O-]	REAL300004649838	0	47	0.0	-89.14	381.34	10.54	-78.60
C[C@]1(C(=O)NC2CC[N@@H+](CC3=CC=C(C(F)(F)F)C=C3)C2)C[C@H]1C(=O)[O-]	REAL300004649838	1	47	0.0	-90.08	388.82	10.11	-79.97
O=C([O-])C12CC(C(=O)NC3CC[N@H+](CC4=CC=C(C(F)(F)F)C=C4)C3)(C1)OC2	REAL300004649839	0	49	0.0	-78.93	402.73	8.09	-70.84
O=C([O-])C12CC(C(=O)NC3CC[N@@H+](CC4=CC=C(C(F)(F)F)C=C4)C3)(C1)OC2	REAL300004649839	1	49	0.0	-79.78	405.22	8.27	-71.51
CC(C(=O)[O-])C(=O)NC1CC[N@H+](CC2=CC=C(C(F)(F)F)C=C2)C1	REAL300004649840	0	43	0.0	-85.56	356.24	9.32	-76.24
CC(C(=O)[O-])C(=O)NC1CC[N@@H+](CC2=CC=C(C(F)(F)F)C=C2)C1	REAL300004649840	1	43	0.0	-86.18	357.50	9.27	-76.91
CC1CC1(C(=O)[O-])C(=O)NC1CC[N@H+](CC2=CC=C(C(F)(F)F)C=C2)C1	REAL300004649841	0	47	0.0	-59.86	379.85	9.86	-50.00
CC1CC1(C(=O)[O-])C(=O)NC1CC[N@@H+](CC2=CC=C(C(F)(F)F)C=C2)C1	REAL300004649841	1	47	0.0	-59.22	381.80	9.79	-49.43
CN1N=CC(C(=O)[O-])=C1C(=O)NC1CC[N@H+](CC2=CC=C(C(F)(F)F)C=C2)C1	REAL300004649842	0	47	0.0	-78.62	398.88	7.90	-70.72
CN1N=CC(C(=O)[O-])=C1C(=O)NC1CC[N@@H+](CC2=CC=C(C(F)(F)F)C=C2)C1	REAL300004649842	1	47	0.0	-78.65	401.67	8.12	-70.53
C=C1CCC1(C(=O)[O-])C(=O)NC1CC[N@H+](CC2=CC=C(C(F)(F)F)C=C2)C1	REAL300004649843	0	48	0.0	-61.78	393.04	9.95	-51.83
C=C1CCC1(C(=O)[O-])C(=O)NC1CC[N@@H+](CC2=CC=C(C(F)(F)F)C=C2)C1	REAL300004649843	1	48	0.0	-61.86	395.50	10.14	-51.72
O=C([O-])C1=CSC(C(=O)NC2CC[N@H+](CC3=CC=C(C(F)(F)F)C=C3)C2)=C1	REAL300004649844	1	44	0.0	-91.06	386.04	9.51	-81.55
O=C([O-])C1=CSC(C(=O)NC2CC[N@@H+](CC3=CC=C(C(F)(F)F)C=C3)C2)=C1	REAL300004649844	1	44	0.0	-91.90	388.51	9.69	-82.21
CC(C)[C@]1(C(=O)NC2CC[N@H+](CC3=CC=C(C(F)(F)F)C=C3)C2)C[C@H]1C(=O)[O-]	REAL300004649845	0	53	0.0	-87.82	424.11	10.86	-76.96
CC(C)[C@]1(C(=O)NC2CC[N@@H+](CC3=CC=C(C(F)(F)F)C=C3)C2)C[C@H]1C(=O)[O-]	REAL300004649845	1	53	0.0	-78.61	422.85	10.83	-67.78
CC1(C)[C@H](C(=O)[O-])[C@@H]1C(=O)NC1CC[N@H+](CC2=CC=C(C(F)(F)F)C=C2)C1	REAL300004649846	0	50	0.0	-74.65	401.96	10.20	-64.45
CC1(C)[C@H](C(=O)[O-])[C@@H]1C(=O)NC1CC[N@@H+](CC2=CC=C(C(F)(F)F)C=C2)C1	REAL300004649846	1	50	0.0	-72.04	400.14	10.08	-61.96
CC(C)CCC(NC(=O)C[N@@H+]1CCCC(C(=O)[O-])C1)C(C)(C)C	REAL300004649907	0	57	0.0	-46.60	403.88	10.04	-36.56
CC(C)CCC(NC(=O)C[N@H+]1CCCC(C(=O)[O-])C1)C(C)(C)C	REAL300004649907	1	57	0.0	-46.52	398.44	10.06	-36.46
CCC(C[NH+]1CCCC1)NC(=O)C1=CC=CC(OCC(=O)[O-])=C1	REAL300004649941	0	47	0.0	-80.98	361.54	9.30	-71.68
CCOC1=CC(C(=O)NC(CC)C[NH+]2CCCC2)=CC=C1OCC(=O)[O-]	REAL300004649942	0	54	0.0	-79.92	412.52	9.98	-69.94
CCC(C[NH+]1CCCC1)NC(=O)CCC1=CC=C(C(=O)[O-])C=C1	REAL300004649943	0	49	0.0	-78.57	380.16	9.97	-68.60
CCC(C[NH+]1CCCC1)NC(=O)C=CC1=CC=C(C(=O)[O-])C=C1	REAL300004649944	0	47	0.0	-78.56	368.60	9.68	-68.88
CCC(C[NH+]1CCCC1)NC(=O)CNS(=O)(=O)C1=CC=C(C(=O)[O-])C=C1	REAL300004649945	0	51	0.0	-78.34	412.81	4.87	-73.47
CCC(C[NH+]1CCCC1)NC(=O)C1=CC(C(=O)[O-])=CC([N+](=O)[O-])=C1	REAL300004649946	0	45	0.0	-59.94	358.21	8.97	-50.97
CCC(C[NH+]1CCCC1)NC(=O)C1=CC(C(=O)[O-])=CC([N+](=O)[O-])=C1	REAL300004649947	0	45	0.0	-59.94	358.21	8.97	-50.97
CCC(C[NH+]1CCCC1)NC(=O)C1=CC=C(N2N=CC(C(=O)[O-])=C2C)C=C1	REAL300004649948	0	53	0.0	-83.13	405.03	9.86	-73.27
CCC(C[NH+]1CCCC1)NC(=O)CCC1=CC=CC=C1C(=O)[O-]	REAL300004649949	0	49	0.0	-72.08	369.01	9.70	-62.38
CCC(C[NH+]1CCCC1)NC(=O)C1=CC(C)=C(OCC(=O)[O-])C(C)=C1	REAL300004649950	0	53	0.0	-78.49	405.14	10.13	-68.36
CCC(C[NH+]1CCCC1)NC(=O)CC1=CC=CC(C(=O)[O-])=C1	REAL300004649951	0	46	0.0	-80.35	354.73	8.97	-71.38
CCC(C[NH+]1CCCC1)NC(=O)C1=CC=C(C(=O)[O-])C=C1F	REAL300004649952	0	43	0.0	-76.42	335.24	8.50	-67.92
CCC(C[NH+]1CCCC1)NC(=O)CC1=CC=C(C(=O)[O-])C=C1	REAL300004649953	0	46	0.0	-87.76	356.16	9.16	-78.60
CCC(C[NH+]1CCCC1)NC(=O)C1=CC=C(C(=O)[O-])C(C)=N1	REAL300004649954	0	45	0.0	-65.99	345.00	6.94	-59.05
CCC(C[NH+]1CCCC1)NC(=O)C1=CC(Br)=CC(C(=O)[O-])=C1	REAL300004649955	0	43	0.0	-78.72	352.77	9.09	-69.63
CCC(C[NH+]1CCCC1)NC(=O)C1=CC=CC(CC(=O)[O-])=C1	REAL300004649956	0	46	0.0	-79.99	353.67	9.26	-70.73
CCC(C[NH+]1CCCC1)NC(=O)C1=C(CC(=O)[O-])OC=C1C	REAL300004649957	0	46	0.0	-43.36	359.34	7.82	-35.54
CCC(C[NH+]1CCCC1)NC(=O)CC1CCC(C(=O)[O-])CC1	REAL300004649958	0	52	0.0	-79.75	376.04	9.01	-70.74
CCC(C[NH+]1CCCC1)NC(=O)C1=CC=NC2=C(C(=O)[O-])C=NN21	REAL300004649959	0	45	0.0	-71.75	352.58	7.74	-64.01
CCC(C[NH+]1CCCC1)NC(=O)C1=C(CC(=O)[O-])C2=CC=CC=C2N1	REAL300004649960	0	50	0.0	-79.69	383.63	9.18	-70.51
CCC(C[NH+]1CCCC1)NC(=O)CC1CCCC2=CC=C(C(=O)[O-])C=C21	REAL300004649961	0	56	0.0	-68.05	409.63	11.33	-56.72
CCC(C[NH+]1CCCC1)NC(=O)C1=CC=C(C=CC(=O)[O-])O1	REAL300004649962	0	44	0.0	-64.97	349.97	8.61	-56.36
CCC(C[NH+]1CCCC1)NC(=O)C1=CC=C(OCC(=O)[O-])C=C1	REAL300004649963	0	47	0.0	-75.54	361.05	8.59	-66.95
CCC(C[NH+]1CCCC1)NC(=O)C1=CC=C(CC(=O)[O-])C=C1	REAL300004649964	0	46	0.0	-70.59	352.22	9.08	-61.51
CCC(C[NH+]1CCCC1)NC(=O)C1=CC=C(C=CC(=O)[O-])C=C1	REAL300004649965	0	47	0.0	-77.41	362.12	9.59	-67.82
CCC(C[NH+]1CCCC1)NC(=O)C=CC1=CC(C(=O)[O-])=CO1	REAL300004649966	0	44	0.0	-75.79	350.31	7.53	-68.26
CCC(C[NH+]1CCCC1)NC(=O)COCC1=C(C(=O)[O-])N=CO1	REAL300004649967	0	46	0.0	-78.49	366.85	4.17	-74.32
CCC(C[NH+]1CCCC1)NC(=O)C=CC1=CC=C(C(=O)[O-])O1	REAL300004649968	0	44	0.0	-71.68	351.84	7.89	-63.79
CCC(C[NH+]1CCCC1)NC(=O)C1=CC=C(C)C(C(=O)[O-])=C1	REAL300004649969	0	46	0.0	-83.22	356.38	9.28	-73.94
CCC(C[NH+]1CCCC1)NC(=O)C1=CC(C(=O)[O-])=CN=C1C	REAL300004649970	0	45	0.0	-58.21	348.09	7.58	-50.63
CCC(C[NH+]1CCCC1)NC(=O)CCCN1C=CC(C(=O)[O-])=N1	REAL300004649971	0	49	0.0	-95.89	379.74	7.84	-88.05
CCC(C[NH+]1CCCC1)NC(=O)[C@H]1CC[C@@H](CCC(=O)[O-])O1	REAL300004649972	0	50	0.0	-83.90	374.37	8.20	-75.70
CCC(C[NH+]1CCCC1)NC(=O)CC[C@@H]1C[C@H](C(=O)[O-])CO1	REAL300004649973	0	50	0.0	-73.69	374.07	6.88	-66.81
CCC(C[NH+]1CCCC1)NC(=O)[C@@H]1C2C=CC(CC2)[C@@H]1C(=O)[O-]	REAL300004649974	0	51	0.0	-49.55	354.04	9.56	-39.99
CCC(C[NH+]1CCCC1)NC(=O)CN1CCCC(C(=O)[O-])C1	REAL300004649975	1	51	0.0	-73.15	370.72	6.52	-66.63
CCC(C[NH+]1CCCC1)NC(=O)C1=C(CC(=O)[O-])C2=CC=CC=C2N1	REAL300004649976	0	50	0.0	-79.69	383.63	9.18	-70.51
CCC(C[NH+]1CCCC1)NC(=O)CN1C=C(C(=O)[O-])C2=CC=CC=C21	REAL300004649977	0	50	0.0	-93.65	389.50	10.61	-83.04
CCC(C[NH+]1CCCC1)NC(=O)C1=CC(C(=O)[O-])=CC=C1C	REAL300004649978	0	46	0.0	-58.46	346.76	9.11	-49.35
CCC(C[NH+]1CCCC1)NC(=O)C1=CN=CC(C(=O)[O-])=C1C	REAL300004649979	0	45	0.0	-75.90	336.82	6.89	-69.01
CCC(C[NH+]1CCCC1)NC(=O)C1=CC=C(C(=O)[O-])C=C1C	REAL300004649980	0	46	0.0	-76.40	348.12	8.86	-67.54
CCC(C[NH+]1CCCC1)NC(=O)C1=CC=C(C(=O)[O-])C=C1Cl	REAL300004649981	0	43	0.0	-74.68	343.20	8.94	-65.74
CCC(C[NH+]1CCCC1)NC(=O)C1CC2(CC(C(=O)[O-])C2)C1	REAL300004649982	0	50	0.0	-75.96	375.48	9.22	-66.74
CCC(C[NH+]1CCCC1)NC(=O)C1=CC(OC)=CC(C(=O)[O-])=N1	REAL300004649983	0	46	0.0	-54.60	359.34	6.09	-48.51
CCC(C[NH+]1CCCC1)NC(=O)C1=CC=C(CCC(=O)[O-])C=C1	REAL300004649984	0	49	0.0	-74.64	373.62	9.88	-64.76
CCC(C[NH+]1CCCC1)NC(=O)C1CC2(C1)C(C(=O)[O-])C2(F)F	REAL300004649985	0	47	0.0	-73.15	365.32	8.60	-64.55
CCC(C[NH+]1CCCC1)NC(=O)C1=C(C)SC(C(=O)[O-])=C1	REAL300004649986	0	43	0.0	-61.12	341.91	8.33	-52.79
CCC(C[NH+]1CCCC1)NC(=O)C1=CC2=C(SC(C(=O)[O-])=C2)S1	REAL300004649987	0	43	0.0	-76.82	361.43	8.72	-68.10
CCC(C[NH+]1CCCC1)NC(=O)C1=CC(OC)=CC(C(=O)[O-])=C1Cl	REAL300004649988	0	47	0.0	-78.35	369.34	7.83	-70.52
CCC(C[NH+]1CCCC1)NC(=O)C1=CC2=C(C(=O)[O-])C=CC=C2S1	REAL300004649989	0	46	0.0	-82.70	365.88	9.71	-72.99
CCC(C[NH+]1CCCC1)NC(=O)CCC1=CC=CN=C1C(=O)[O-]	REAL300004649990	0	48	0.0	-76.15	364.62	7.94	-68.21
CCC(C[NH+]1CCCC1)NC(=O)/C=C/C1=CC=C(C(=O)[O-])C=C1	REAL300004649991	0	47	0.0	-79.56	366.00	9.69	-69.87
CCC(C[NH+]1CCCC1)NC(=O)C1=CC2=C(N1)C(C(=O)[O-])=CS2	REAL300004649992	0	44	0.0	-62.03	355.88	7.45	-54.58
CCC(C[NH+]1CCCC1)NC(=O)C1=CC2=C(C=C(C(=O)[O-])S2)N1	REAL300004649993	0	44	0.0	-77.24	356.07	7.59	-69.65
CCC(C[NH+]1CCCC1)NC(=O)C1=CC2=C(N1)C(C(=O)[O-])=CO2	REAL300004649994	0	44	0.0	-68.09	348.15	6.30	-61.79
CCC(C[NH+]1CCCC1)NC(=O)C1=CC=CC(C(=O)[O-])=C1C	REAL300004649995	0	46	0.0	-81.69	340.43	9.58	-72.11
CCC(C[NH+]1CCCC1)NC(=O)C=CC1=CC=C(C(=O)[O-])N=C1	REAL300004649996	0	46	0.0	-80.89	361.53	7.49	-73.40
CCC(C[NH+]1CCCC1)NC(=O)[C@@H]1[C@H]2CC[C@H](O2)[C@@H]1C(=O)[O-]	REAL300004649997	0	48	0.0	-65.80	337.18	7.55	-58.25
CCC(C[NH+]1CCCC1)NC(=O)C1=CC=CC2=C(C(=O)[O-])C=CC=C12	REAL300004649998	0	49	0.0	-83.55	369.17	10.50	-73.05
CCC(C[NH+]1CCCC1)NC(=O)CC1=CC=C(C(=O)[O-])C=C1C	REAL300004649999	0	49	0.0	-90.32	371.43	9.44	-80.88
CCC(C[NH+]1CCCC1)NC(=O)CC1=CC(C(=O)[O-])=CS1	REAL300004650000	0	43	0.0	-79.57	350.30	8.29	-71.28
CCC(C[NH+]1CCCC1)NC(=O)CC1=CC=C(C(=O)[O-])C(F)=C1	REAL300004650001	0	46	0.0	-91.40	360.71	9.19	-82.21
CCC(C[NH+]1CCCC1)NC(=O)C1=C2CCCCC2=C(C(=O)[O-])S1	REAL300004650002	0	50	0.0	-66.44	380.48	10.01	-56.43
CC([NH2+]C1(CNC(=O)C2=CC=C(C(=O)[O-])C=C2)CCOCC1)C1=CC=CC=C1	REAL300004650083	0	54	0.0	-76.00	400.93	9.40	-66.60
CC([NH2+]C1(CNC(=O)C2=CC=CC(C(=O)[O-])=C2)CCOCC1)C1=CC=CC=C1	REAL300004650084	0	54	0.0	-86.90	397.32	8.20	-78.70
CC([NH2+]C1(CNC(=O)C2=CC=C(C(=O)[O-])S2)CCOCC1)C1=CC=CC=C1	REAL300004650085	0	51	0.0	-63.52	391.61	7.37	-56.15
CC([NH2+]C1(CNC(=O)C2=CC=CC(C(=O)[O-])=N2)CCOCC1)C1=CC=CC=C1	REAL300004650086	0	53	0.0	-50.38	395.43	6.48	-43.90
CC([NH2+]C1(CNC(=O)C2=CC=NC(C(=O)[O-])=C2)CCOCC1)C1=CC=CC=C1	REAL300004650087	0	53	0.0	-89.50	393.40	6.44	-83.06
CC([NH2+]C1(CNC(=O)C2=CC=C(C(=O)[O-])O2)CCOCC1)C1=CC=CC=C1	REAL300004650088	0	51	0.0	-55.42	383.74	6.61	-48.81
CC([NH2+]C1(CNC(=O)CC2=CC=CC(C(=O)[O-])=C2)CCOCC1)C1=CC=CC=C1	REAL300004650089	0	57	0.0	-91.87	423.10	9.78	-82.09
CC([NH2+]C1(CNC(=O)C2(C(=O)[O-])CC2)CCOCC1)C1=CC=CC=C1	REAL300004650090	0	51	0.0	-48.21	374.29	7.20	-41.01
CC([NH2+]C1(CNC(=O)C2(C(=O)[O-])CC2)CCOCC1)C1=CC=CC=C1	REAL300004650091	0	51	0.0	-48.21	374.29	7.20	-41.01
CC([NH2+]C1(CNC(=O)C2CCCC(C(=O)[O-])C2)CCOCC1)C1=CC=CC=C1	REAL300004650092	0	60	0.0	-91.75	417.70	9.20	-82.55
CC([NH2+]C1(CNC(=O)C2=CC=C(C(=O)[O-])N=C2)CCOCC1)C1=CC=CC=C1	REAL300004650093	0	53	0.0	-73.71	393.19	6.43	-67.28
CC([NH2+]C1(CNC(=O)C2=CC=C(C(=O)[O-])C=N2)CCOCC1)C1=CC=CC=C1	REAL300004650094	0	53	0.0	-60.85	394.72	6.47	-54.38
CC([NH2+]C1(CNC(=O)CC(C)(C)CC(=O)[O-])CCOCC1)C1=CC=CC=C1	REAL300004650095	0	59	0.0	-79.81	408.09	8.55	-71.26
CC([NH2+]C1(CNC(=O)C2=CN=C(C(=O)[O-])C=N2)CCOCC1)C1=CC=CC=C1	REAL300004650096	0	52	0.0	-64.23	390.30	4.62	-59.61
CC([NH2+]C1(CNC(=O)[C@H]2CC[C@H](C(=O)[O-])CC2)CCOCC1)C1=CC=CC=C1	REAL300004650097	0	60	0.0	-76.37	429.73	8.86	-67.51
CC([NH2+]C1(CNC(=O)C2CCC(C(=O)[O-])CC2)CCOCC1)C1=CC=CC=C1	REAL300004650098	0	60	0.0	-75.44	427.05	9.62	-65.82
CC([NH2+]C1(CNC(=O)CC2=CC=C(C(=O)[O-])C=C2)CCOCC1)C1=CC=CC=C1	REAL300004650099	0	57	0.0	-94.75	423.07	9.80	-84.95
CC([NH2+]C1(CNC(=O)CN2C=C(C(=O)[O-])N=N2)CCOCC1)C1=CC=CC=C1	REAL300004650100	0	53	0.0	-96.89	400.05	5.76	-91.13
CC1=NC(C(=O)NCC2([NH2+]C(C)C3=CC=CC=C3)CCOCC2)=CC=C1C(=O)[O-]	REAL300004650101	0	56	0.0	-61.36	410.94	6.99	-54.37
CC([NH2+]C1(CNC(=O)C2=CC=C(C(=O)[O-])C=C2)CCOCC1)C1=CC=CC=C1	REAL300004650102	0	54	0.0	-76.00	400.93	9.40	-66.60
CC([NH2+]C1(CNC(=O)[C@H]2CC[C@@H](C(=O)[O-])C2)CCOCC1)C1=CC=CC=C1	REAL300004650103	0	57	0.0	-82.42	409.25	8.24	-74.18
CC([NH2+]C1(CNC(=O)C2=CC=CC(CC(=O)[O-])=C2)CCOCC1)C1=CC=CC=C1	REAL300004650104	0	57	0.0	-78.17	419.50	8.96	-69.21
CC([NH2+]C1(CNC(=O)C2=C(CC(=O)[O-])OC=C2)CCOCC1)C1=CC=CC=C1	REAL300004650105	0	54	0.0	-74.40	399.77	7.12	-67.28
CC([NH2+]C1(CNC(=O)C2=CC(C(=O)[O-])=CC=N2)CCOCC1)C1=CC=CC=C1	REAL300004650106	0	53	0.0	-70.41	394.92	6.49	-63.92
CC([NH2+]C1(CNC(=O)C23CC(C(=O)[O-])(C2)C3)CCOCC1)C1=CC=CC=C1	REAL300004650107	0	55	0.0	-74.05	404.93	8.19	-65.86
CC([NH2+]C1(CNC(=O)C2(C(=O)[O-])CCC2)CCOCC1)C1=CC=CC=C1	REAL300004650108	0	54	0.0	-47.40	383.85	7.21	-40.19
CC([NH2+]C1(CNC(=O)C(C)(C)C(=O)[O-])CCOCC1)C1=CC=CC=C1	REAL300004650109	0	53	0.0	-83.12	373.56	7.97	-75.15
CC([NH2+]C1(CNC(=O)CC(C)(C)CC(=O)[O-])CCOCC1)C1=CC=CC=C1	REAL300004650110	0	59	0.0	-79.81	408.09	8.55	-71.26
CC([NH2+]C1(CNC(=O)CCCC(=O)[O-])CCOCC1)C1=CC=CC=C1	REAL300004650111	0	53	0.0	-83.22	385.20	7.71	-75.51
CC(CC(=O)[O-])CC(=O)NCC1([NH2+]C(C)C2=CC=CC=C2)CCOCC1	REAL300004650112	0	56	0.0	-82.08	397.61	8.18	-73.90
CC([NH2+]C1(CNC(=O)C2=NOC(C(=O)[O-])=C2)CCOCC1)C1=CC=CC=C1	REAL300004650113	0	50	0.0	-59.18	378.19	5.78	-53.40
CC([NH2+]C1(CNC(=O)C2(C(=O)[O-])CCCC2)CCOCC1)C1=CC=CC=C1	REAL300004650114	0	57	0.0	-51.88	401.51	7.88	-44.00
CC1=C(C(=O)NCC2([NH2+]C(C)C3=CC=CC=C3)CCOCC2)C=C(C(=O)[O-])O1	REAL300004650115	0	54	0.0	-62.34	400.45	7.35	-54.99
CC1=C(C(=O)[O-])OC(C(=O)NCC2([NH2+]C(C)C3=CC=CC=C3)CCOCC2)=C1	REAL300004650116	0	54	0.0	-55.36	401.67	7.18	-48.18
CC([NH2+]C1(CNC(=O)CN2C=C(C(=O)[O-])C=N2)CCOCC1)C1=CC=CC=C1	REAL300004650117	0	54	0.0	-92.18	405.00	7.26	-84.92
CC([NH2+]C1(CNC(=O)C2=CC=C(C=CC(=O)[O-])O2)CCOCC1)C1=CC=CC=C1	REAL300004650118	0	55	0.0	-61.42	416.87	7.79	-53.63
CC([NH2+]C1(CNC(=O)CCSCC(=O)[O-])CCOCC1)C1=CC=CC=C1	REAL300004650119	0	54	0.0	-77.36	408.23	8.30	-69.06
CC([NH2+]C1(CNC(=O)C2=CC=C(C(=O)[O-])C=N2)CCOCC1)C1=CC=CC=C1	REAL300004650120	0	53	0.0	-60.85	394.72	6.47	-54.38
CC([NH2+]C1(CNC(=O)COCC(=O)[O-])CCOCC1)C1=CC=CC=C1	REAL300004650121	0	51	0.0	-85.56	377.33	6.98	-78.58
CC([NH2+]C1(CNC(=O)C2=CC(C(=O)[O-])=NN2C)CCOCC1)C1=CC=CC=C1	REAL300004650122	0	54	0.0	-68.48	399.37	5.88	-62.60
CC([NH2+]C1(CNC(=O)[C@H]2C[C@@H](C)[C@H](C(=O)[O-])O2)CCOCC1)C1=CC=CC=C1	REAL300004650123	0	58	0.0	-81.22	425.48	8.19	-73.03
CC([NH2+]C1(CNC(=O)C(C)(C)CCC(=O)[O-])CCOCC1)C1=CC=CC=C1	REAL300004650124	0	59	0.0	-86.17	411.74	8.25	-77.92
CC([NH2+]C1(CNC(=O)C2=CC=C(CC(=O)[O-])C=C2)CCOCC1)C1=CC=CC=C1	REAL300004650125	0	57	0.0	-77.24	420.55	9.90	-67.34
CC([NH2+]C1(CNC(=O)C=CC2=CC(C(=O)[O-])=CO2)CCOCC1)C1=CC=CC=C1	REAL300004650126	0	55	0.0	-81.25	417.50	8.57	-72.68
CC([NH2+]C1(CNC(=O)C=CC2=CC=C(C(=O)[O-])O2)CCOCC1)C1=CC=CC=C1	REAL300004650127	0	55	0.0	-73.17	419.00	8.92	-64.25
CC([NH2+]C1(CNC(=O)[C@H]2CC[C@@H](C(=O)[O-])C2)CCOCC1)C1=CC=CC=C1	REAL300004650128	0	57	0.0	-82.42	409.25	8.24	-74.18
CC1=CC=C(C(=O)NCC2([NH2+]C(C)C3=CC=CC=C3)CCOCC2)C=C1C(=O)[O-]	REAL300004650129	0	57	0.0	-87.66	416.36	8.82	-78.84
CC([NH2+]C1(CNC(=O)C2=CN=CC(C(=O)[O-])=C2)CCOCC1)C1=CC=CC=C1	REAL300004650130	0	53	0.0	-77.71	392.48	6.41	-71.30
CC1=NC=C(C(=O)[O-])C=C1C(=O)NCC1([NH2+]C(C)C2=CC=CC=C2)CCOCC1	REAL300004650131	0	56	0.0	-55.34	408.51	7.05	-48.29
CC([NH2+]C1(CNC(=O)CN2C=CC(C(=O)[O-])=N2)CCOCC1)C1=CC=CC=C1	REAL300004650132	0	54	0.0	-104.19	404.34	7.29	-96.90
CC([NH2+]C1(CNC(=O)[C@H]2CC[C@H]2C(=O)[O-])CCOCC1)C1=CC=CC=C1	REAL300004650133	0	54	0.0	-79.20	389.89	8.80	-70.40
CC([NH2+]C1(CNC(=O)[C@H]2CC[C@H]2C(=O)[O-])CCOCC1)C1=CC=CC=C1	REAL300004650134	0	54	0.0	-79.20	389.89	8.80	-70.40
CC([NH2+]C1(CNC(=O)[C@H]2C[C@H]2C(=O)[O-])CCOCC1)C1=CC=CC=C1	REAL300004650135	0	51	0.0	-88.20	369.52	8.51	-79.69
CC1=C(C(=O)NCC2([NH2+]C(C)C3=CC=CC=C3)CCOCC2)OC(C(=O)[O-])=C1	REAL300004650136	0	54	0.0	-55.47	401.56	7.28	-48.19
CCC(C(=O)[O-])C(=O)NCC1([NH2+]C(C)C2=CC=CC=C2)CCOCC1	REAL300004650137	0	53	0.0	-47.53	369.19	7.18	-40.35
CC(C)C(C(=O)[O-])C(=O)NCC1([NH2+]C(C)C2=CC=CC=C2)CCOCC1	REAL300004650138	0	56	0.0	-58.11	401.25	8.12	-49.99
CC([NH2+]C1(CNC(=O)[C@H]2CCCC[C@H]2C(=O)[O-])CCOCC1)C1=CC=CC=C1	REAL300004650139	0	60	0.0	-68.94	414.31	10.14	-58.80
CC([NH2+]C1(CNC(=O)[C@@H]2C[C@H]2C(=O)[O-])CCOCC1)C1=CC=CC=C1	REAL300004650140	0	51	0.0	-75.38	373.26	7.36	-68.02
CC([NH2+]C1(CNC(=O)C2CC3(CC3C(=O)[O-])C2)CCOCC1)C1=CC=CC=C1	REAL300004650141	0	58	0.0	-65.29	419.85	8.55	-56.74
CC([NH2+]C1(CNC(=O)[C@H]2C[C@@H](C(=O)[O-])C2)CCOCC1)C1=CC=CC=C1	REAL300004650142	0	54	0.0	-78.52	395.00	7.66	-70.86
CC(C)[C@@]1(C(=O)[O-])C[C@@H]1C(=O)NCC1([NH2+]C(C)C2=CC=CC=C2)CCOCC1	REAL300004650143	0	60	0.0	-88.36	425.20	10.19	-78.17
CC1=CC=C(C(=O)[O-])C=C1C(=O)NCC1([NH2+]C(C)C2=CC=CC=C2)CCOCC1	REAL300004650144	0	57	0.0	-55.08	413.10	8.88	-46.20
CC([NH2+]C1(CNC(=O)C2CC(C)(C(=O)[O-])C2)CCOCC1)C1=CC=CC=C1	REAL300004650145	0	57	0.0	-68.70	406.52	7.62	-61.08
CC([NH2+]C1(CNC(=O)C2=C(C(=O)[O-])SC=C2)CCOCC1)C1=CC=CC=C1	REAL300004650146	0	51	0.0	-79.60	384.25	8.14	-71.46
CC([NH2+]C1(CNC(=O)C2=CC(C(=O)[O-])=NN2)CCOCC1)C1=CC=CC=C1	REAL300004650147	0	51	0.0	-78.96	381.18	4.63	-74.33
CC1=C(C(=O)[O-])C=NC=C1C(=O)NCC1([NH2+]C(C)C2=CC=CC=C2)CCOCC1	REAL300004650148	0	56	0.0	-75.48	402.67	6.98	-68.50
CCCC(C(=O)[O-])C(=O)NCC1([NH2+]C(C)C2=CC=CC=C2)CCOCC1	REAL300004650149	0	56	0.0	-59.74	405.05	8.30	-51.44
CC1=CC(C(=O)[O-])=CC=C1C(=O)NCC1([NH2+]C(C)C2=CC=CC=C2)CCOCC1	REAL300004650150	0	57	0.0	-75.15	413.10	8.88	-66.27
CC([NH2+]C1(CNC(=O)C2=CC=C(C(=O)[O-])N2C)CCOCC1)C1=CC=CC=C1	REAL300004650151	0	55	0.0	-74.67	399.99	7.42	-67.25
CC([NH2+]C1(CNC(=O)C2(C(=O)[O-])CC=CC2)CCOCC1)C1=CC=CC=C1	REAL300004650152	0	55	0.0	-51.30	393.76	7.75	-43.55
CC1=NNC(C(=O)NCC2([NH2+]C(C)C3=CC=CC=C3)CCOCC2)=C1C(=O)[O-]	REAL300004650153	0	54	0.0	-75.57	392.87	6.02	-69.55
CC([NH2+]C1(CNC(=O)CC2(CC(=O)[O-])CC2)CCOCC1)C1=CC=CC=C1	REAL300004650154	0	57	0.0	-59.57	409.75	7.91	-51.66
CC([NH2+]C1(CNC(=O)C2=CSC(C(=O)[O-])=N2)CCOCC1)C1=CC=CC=C1	REAL300004650155	0	50	0.0	-49.83	386.99	5.34	-44.49
COC(C(=O)[O-])C(=O)NCC1([NH2+]C(C)C2=CC=CC=C2)CCOCC1	REAL300004650156	0	51	0.0	-57.23	369.24	6.61	-50.62
CC([NH2+]C1(CNC(=O)[C@@]2(C)C[C@H]2C(=O)[O-])CCOCC1)C1=CC=CC=C1	REAL300004650157	0	54	0.0	-78.21	395.29	7.61	-70.60
CC([NH2+]C1(CNC(=O)C23CC(C(=O)[O-])(C2)CO3)CCOCC1)C1=CC=CC=C1	REAL300004650158	0	56	0.0	-68.37	413.16	6.26	-62.11
CC([NH2+]C1(CNC(=O)C(C)C(=O)[O-])CCOCC1)C1=CC=CC=C1	REAL300004650159	0	50	0.0	-80.54	360.69	7.74	-72.80
CC([NH2+]C1(CNC(=O)C2(C(=O)[O-])CC2C)CCOCC1)C1=CC=CC=C1	REAL300004650160	0	54	0.0	-48.38	384.52	8.34	-40.04
CC([NH2+]C1(CNC(=O)C2=C(C(=O)[O-])C=NN2C)CCOCC1)C1=CC=CC=C1	REAL300004650161	0	54	0.0	-70.86	403.28	5.62	-65.24
CC1=C(C(=O)[O-])C=CC=C1C(=O)NCC1([NH2+]C(C)C2=CC=CC=C2)CCOCC1	REAL300004650162	0	57	0.0	-84.62	412.37	9.18	-75.44
C=C1CCC1(C(=O)[O-])C(=O)NCC1([NH2+]C(C)C2=CC=CC=C2)CCOCC1	REAL300004650163	0	55	0.0	-56.78	388.62	8.22	-48.56
CC([NH2+]C1(CNC(=O)C2=CC(C(=O)[O-])=CS2)CCOCC1)C1=CC=CC=C1	REAL300004650164	0	51	0.0	-78.91	390.52	7.21	-71.70
CC(C)[C@]1(C(=O)NCC2([NH2+]C(C)C3=CC=CC=C3)CCOCC2)C[C@H]1C(=O)[O-]	REAL300004650165	0	60	0.0	-53.65	429.01	9.17	-44.48
CC([NH2+]C1(CNC(=O)[C@H]2[C@@H](C(=O)[O-])C2(C)C)CCOCC1)C1=CC=CC=C1	REAL300004650166	0	57	0.0	-68.07	408.02	8.17	-59.90
O=C([O-])C1=CC=C(C(=O)NC2CC[NH+](CC3=CC=CN=C3)CC2)C=C1	REAL300004650195	0	46	0.0	-81.77	367.51	8.44	-73.33
O=C([O-])COC1=CC=CC(C(=O)NC2CC[NH+](CC3=CC=CN=C3)CC2)=C1	REAL300004650196	0	50	0.0	-89.64	398.59	8.71	-80.93
O=C([O-])C1=CC=CC(C(=O)NC2CC[NH+](CC3=CC=CN=C3)CC2)=C1	REAL300004650197	0	46	0.0	-91.68	367.20	8.47	-83.21
O=C([O-])C1=CC=C(C(=O)NC2CC[NH+](CC3=CC=CN=C3)CC2)S1	REAL300004650198	0	43	0.0	-76.86	361.50	7.63	-69.23
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CC1=CC=C(C(=O)[O-])C=C1C(=O)NCCCCC[NH+]1CCCC1	REAL300004650879	0	49	0.0	-65.33	379.48	9.67	-55.66
O=C([O-])C1=C(C(=O)NCCCCC[NH+]2CCCC2)C=CS1	REAL300004650880	0	43	0.0	-83.75	350.54	8.94	-74.81
CC1=C(C(=O)[O-])C=NC=C1C(=O)NCCCCC[NH+]1CCCC1	REAL300004650881	0	48	0.0	-73.65	369.13	7.75	-65.90
CC1=CC(C(=O)[O-])=CC=C1C(=O)NCCCCC[NH+]1CCCC1	REAL300004650882	0	49	0.0	-73.78	379.47	9.66	-64.12
O=C([O-])C1=CC=C(C(=O)NCCCCC[NH+]2CCCC2)C(Cl)=C1	REAL300004650883	0	46	0.0	-72.62	375.94	9.50	-63.12
O=C([O-])C1CC2(C1)CC(C(=O)NCCCCC[NH+]1CCCC1)C2	REAL300004650884	0	53	0.0	-76.19	404.39	9.84	-66.35
COC1=CC(C(=O)[O-])=NC(C(=O)NCCCCC[NH+]2CCCC2)=C1	REAL300004650885	0	49	0.0	-63.02	391.31	6.59	-56.43
CN1C(C(=O)[O-])=CC=C1C(=O)NCCCCC[NH+]1CCCC1	REAL300004650886	0	47	0.0	-74.43	366.08	8.20	-66.23
O=C([O-])CCC1=CC=C(C(=O)NCCCCC[NH+]2CCCC2)C=C1	REAL300004650887	0	52	0.0	-73.43	407.04	10.57	-62.86
CC1=NNC(C(=O)NCCCCC[NH+]2CCCC2)=C1C(=O)[O-]	REAL300004650888	0	46	0.0	-78.91	359.01	6.81	-72.10
O=C([O-])C1C(F)(F)C12CC(C(=O)NCCCCC[NH+]1CCCC1)C2	REAL300004650889	0	50	0.0	-73.43	397.54	9.49	-63.94
O=C([O-])C1=NC(C(=O)NCCCCC[NH+]2CCCC2)=CS1	REAL300004650890	0	42	0.0	-62.33	353.13	6.14	-56.19
CC1=C(C(=O)NCCCCC[NH+]2CCCC2)C=C(C(=O)[O-])S1	REAL300004650891	0	46	0.0	-65.82	372.72	8.82	-57.00
O=C([O-])C1=CC2=C(S1)SC(C(=O)NCCCCC[NH+]1CCCC1)=C2	REAL300004650892	0	46	0.0	-74.52	393.27	9.56	-64.96
COC1=CC(C(=O)[O-])=C(Cl)C(C(=O)NCCCCC[NH+]2CCCC2)=C1	REAL300004650893	0	50	0.0	-77.35	401.17	8.67	-68.68
CC1=C(C(=O)[O-])C=CC(F)=C1C(=O)NCCCCC[NH+]1CCCC1	REAL300004650894	0	49	0.0	-66.87	387.39	9.28	-57.59
O=C([O-])C1=C2C=C(C(=O)NCCCCC[NH+]3CCCC3)SC2=CC=C1	REAL300004650895	0	49	0.0	-83.98	398.63	10.26	-73.72
O=C([O-])C1=NC=CC=C1CCC(=O)NCCCCC[NH+]1CCCC1	REAL300004650896	0	51	0.0	-78.56	397.02	8.45	-70.11
O=C([O-])C12CC(C(=O)NCCCCC[NH+]3CCCC3)(C1)OC2	REAL300004650897	0	48	0.0	-68.88	373.78	6.54	-62.34
O=C([O-])C1=CC=C(/C=C/C(=O)NCCCCC[NH+]2CCCC2)C=C1	REAL300004650898	0	50	0.0	-77.67	397.98	10.18	-67.49
O=C([O-])C1(C(=O)NCCCCC[NH+]2CCCC2)CC2(CCC2)C1	REAL300004650899	0	53	0.0	-60.97	392.98	9.58	-51.39
CN1N=CC(C(=O)[O-])=C1C(=O)NCCCCC[NH+]1CCCC1	REAL300004650900	0	46	0.0	-74.63	369.43	6.41	-68.22
O=C([O-])C1=CSC2=C1NC(C(=O)NCCCCC[NH+]1CCCC1)=C2	REAL300004650901	0	47	0.0	-66.85	388.63	8.00	-58.85
O=C([O-])C1=CC2=C(C=C(C(=O)NCCCCC[NH+]3CCCC3)N2)S1	REAL300004650902	0	47	0.0	-74.51	388.82	8.14	-66.37
O=C([O-])C1=COC2=C1NC(C(=O)NCCCCC[NH+]1CCCC1)=C2	REAL300004650903	0	47	0.0	-67.77	379.99	7.14	-60.63
CC1=C(C(=O)[O-])C=CC=C1C(=O)NCCCCC[NH+]1CCCC1	REAL300004650904	0	49	0.0	-80.91	373.61	9.54	-71.37
O=C([O-])C1=CC=C(C=CC(=O)NCCCCC[NH+]2CCCC2)C=N1	REAL300004650905	0	49	0.0	-79.20	393.76	8.41	-70.79
O=C([O-])C1=CSC(C(=O)NCCCCC[NH+]2CCCC2)=C1	REAL300004650906	0	43	0.0	-79.06	356.68	8.00	-71.06
O=C([O-])[C@H]1[C@@H]2CC[C@@H](O2)[C@H]1C(=O)NCCCCC[NH+]1CCCC1	REAL300004650907	0	51	0.0	-74.67	383.81	7.25	-67.42
O=C([O-])C1=CC=CC2=C(C(=O)NCCCCC[NH+]3CCCC3)C=CC=C12	REAL300004650908	0	52	0.0	-79.56	399.46	11.05	-68.51
CC(C)[C@]1(C(=O)NCCCCC[NH+]2CCCC2)C[C@H]1C(=O)[O-]	REAL300004650909	0	52	0.0	-68.98	392.39	9.14	-59.84
CC1=CC(C(=O)[O-])=CC=C1CC(=O)NCCCCC[NH+]1CCCC1	REAL300004650910	0	52	0.0	-85.65	404.84	10.13	-75.52
O=C([O-])C1=CSC(CC(=O)NCCCCC[NH+]2CCCC2)=C1	REAL300004650911	0	46	0.0	-82.16	379.68	8.80	-73.36
O=C([O-])C1=CC=C(CC(=O)NCCCCC[NH+]2CCCC2)C=C1F	REAL300004650912	0	49	0.0	-87.16	392.68	9.69	-77.47
O=C([O-])C1=C2CCCCC2=C(C(=O)NCCCCC[NH+]2CCCC2)S1	REAL300004650913	0	53	0.0	-68.80	412.47	10.52	-58.28
O=C([O-])C12CCC(C(=O)NCCCCC[NH+]3CCCC3)(CC1)CC2	REAL300004650914	0	56	0.0	-75.12	407.03	9.90	-65.22
O=C([O-])C1CCC[N@@H+](CC(=O)NC2=CC=C(OCCCO)C=C2)C1	REAL300004650991	0	48	0.0	-52.55	368.83	5.00	-47.55
O=C([O-])C1CCC[N@H+](CC(=O)NC2=CC=C(OCCCO)C=C2)C1	REAL300004650991	1	48	0.0	-54.86	375.18	4.97	-49.89
CC1=CC(C[NH+](C)C)=CC(NC(=O)C2=CC=C(C(=O)[O-])C=C2)=C1	REAL300004651039	0	43	0.0	-78.65	348.91	9.64	-69.01
CC1=CC(C[NH+](C)C)=CC(NC(=O)C2=CC=CC(OCC(=O)[O-])=C2)=C1	REAL300004651040	0	47	0.0	-88.13	380.01	9.90	-78.23
CC1=CC(C[NH+](C)C)=CC(NC(=O)C2=CC=CC(C(=O)[O-])=C2)=C1	REAL300004651041	0	43	0.0	-74.51	348.64	9.66	-64.85
CC1=CC(C[NH+](C)C)=CC(NC(=O)C2=CC=C(C(=O)[O-])S2)=C1	REAL300004651042	0	40	0.0	-71.98	342.92	8.81	-63.17
CC1=CC(C[NH+](C)C)=CC(NC(=O)C2=CC=CC(C(=O)[O-])=N2)=C1	REAL300004651043	0	42	0.0	-68.32	346.74	7.93	-60.39
CC1=CC(C[NH+](C)C)=CC(NC(=O)C2=CC=CC=C2SC(C)C(=O)[O-])=C1	REAL300004651044	0	50	0.0	-86.95	401.40	11.36	-75.59
CCOC1=CC(C(=O)NC2=CC(C)=CC(C[NH+](C)C)=C2)=CC=C1OCC(=O)[O-]	REAL300004651045	0	54	0.0	-75.97	430.70	10.61	-65.36
CC1=CC(C[NH+](C)C)=CC(NC(=O)CCC2=CC=C(C(=O)[O-])C=C2)=C1	REAL300004651046	0	49	0.0	-76.13	394.71	11.15	-64.98
CC1=CC(C[NH+](C)C)=CC(NC(=O)C2=CC=NC(C(=O)[O-])=C2)=C1	REAL300004651047	0	42	0.0	-93.23	345.03	7.88	-85.35
CC1=CC(C[NH+](C)C)=CC(NC(=O)C=CC2=CC=C(C(=O)[O-])C=C2)=C1	REAL300004651048	0	47	0.0	-75.15	383.13	10.85	-64.30
CC1=CC(C[NH+](C)C)=CC(NC(=O)C2=CC(C(=O)[O-])=CC([N+](=O)[O-])=C2)=C1	REAL300004651049	0	45	0.0	-66.13	377.09	10.32	-55.81
CC1=CC(C[NH+](C)C)=CC(NC(=O)C2=CC(C(=O)[O-])=CC([N+](=O)[O-])=C2)=C1	REAL300004651050	0	45	0.0	-66.13	377.09	10.32	-55.81
CC1=C(C(=O)[O-])C=NN1C1=CC=C(C(=O)NC2=CC(C)=CC(C[NH+](C)C)=C2)C=C1	REAL300004651051	0	53	0.0	-84.90	423.90	11.20	-73.70
CC1=CC(C[NH+](C)C)=CC(NC(=O)C2=CC(C(=O)[O-])=NN2C2=CC=CC=C2)=C1	REAL300004651052	0	50	0.0	-80.76	408.03	10.68	-70.08
CC1=CC(C[NH+](C)C)=CC(NC(=O)C2=CC=C(C(=O)[O-])O2)=C1	REAL300004651053	0	40	0.0	-68.61	335.33	8.04	-60.57
CC1=CC(C[NH+](C)C)=CC(NC(=O)CCC2=CC=CC=C2C(=O)[O-])=C1	REAL300004651054	0	49	0.0	-64.02	385.91	10.88	-53.14
CC1=CC(C[NH+](C)C)=CC(NC(=O)C2=CC(C)=C(OCC(=O)[O-])C(C)=C2)=C1	REAL300004651055	0	53	0.0	-81.68	423.77	11.48	-70.20
CC1=CC(C[NH+](C)C)=CC(NC(=O)CC2=CC=CC(C(=O)[O-])=C2)=C1	REAL300004651056	0	46	0.0	-88.34	373.58	10.31	-78.03
CC1=CC(C[NH+](C)C)=CC(NC(=O)C2CCCC(C(=O)[O-])C2)=C1	REAL300004651057	0	49	0.0	-90.07	367.77	9.69	-80.38
CC1=CC(C[NH+](C)C)=CC(NC(=O)C2=CC=C(C(=O)[O-])N=C2)=C1	REAL300004651058	0	42	0.0	-78.23	344.52	7.88	-70.35
CC1=CC(C[NH+](C)C)=CC(NC(=O)C2=CC=C(C(=O)[O-])C=N2)=C1	REAL300004651059	0	42	0.0	-69.37	346.03	7.92	-61.45
CC1=CC(C[NH+](C)C)=CC(NC(=O)CC(C)(C)CC(=O)[O-])=C1	REAL300004651060	0	48	0.0	-79.56	358.06	9.07	-70.49
CC1=CC(C[NH+](C)C)=CC(NC(=O)C2=CC=C(C(=O)[O-])C=C2F)=C1	REAL300004651061	0	43	0.0	-80.36	353.15	9.72	-70.64
CC1=CC(C[NH+](C)C)=CC(NC(=O)C2=CN=C(C(=O)[O-])C=N2)=C1	REAL300004651062	0	41	0.0	-72.59	341.91	6.06	-66.53
CC1=CC(C[NH+](C)C)=CC(NC(=O)[C@H]2CC[C@H](C(=O)[O-])CC2)=C1	REAL300004651063	0	49	0.0	-69.87	373.47	9.83	-60.04
CC1=CC(C[NH+](C)C)=CC(NC(=O)C2CCC(C(=O)[O-])CC2)=C1	REAL300004651064	0	49	0.0	-83.44	368.31	9.73	-73.71
CC1=CC(C[NH+](C)C)=CC(NC(=O)CC2=CC=C(C(=O)[O-])C=C2)=C1	REAL300004651065	0	46	0.0	-91.68	373.56	10.33	-81.35
CC1=CC(C[NH+](C)C)=CC(NC(=O)CN2C=C(C(=O)[O-])N=N2)=C1	REAL300004651066	0	42	0.0	-77.25	350.46	6.32	-70.93
CC1=CC(C[NH+](C)C)=CC(NC(=O)C2=CC=C(C(=O)[O-])C(C)=N2)=C1	REAL300004651067	0	45	0.0	-70.04	362.10	8.43	-61.61
CC1=CC(C[NH+](C)C)=CC(NC(=O)C2=CC(Br)=CC(C(=O)[O-])=C2)=C1	REAL300004651068	0	43	0.0	-83.43	369.87	10.24	-73.19
CC1=CC(C[NH+](C)C)=CC(NC(=O)C2=CC=C(C(=O)[O-])C=C2)=C1	REAL300004651069	0	43	0.0	-78.65	348.91	9.64	-69.01
CC1=CC(C[NH+](C)C)=CC(NC(=O)[C@H]2CC[C@@H](C(=O)[O-])C2)=C1	REAL300004651070	0	46	0.0	-72.30	355.97	9.22	-63.08
CC1=CC(C[NH+](C)C)=CC(NC(=O)C2=CC=CC(CC(=O)[O-])=C2)=C1	REAL300004651071	0	46	0.0	-84.42	370.82	10.41	-74.01
CC1=CC(C[NH+](C)C)=CC(NC(=O)C2=CC=CC=C2C2=CC=CC=C2C(=O)[O-])=C1	REAL300004651072	0	53	0.0	-80.11	414.82	12.96	-67.15
CC1=CC(C[NH+](C)C)=CC(NC(=O)C2=C(CC(=O)[O-])OC=C2)=C1	REAL300004651073	0	43	0.0	-86.57	351.37	8.57	-78.00
CC1=COC(CC(=O)[O-])=C1C(=O)NC1=CC(C)=CC(C[NH+](C)C)=C1	REAL300004651074	0	46	0.0	-86.90	377.88	9.18	-77.72
CC1=CC(C[NH+](C)C)=CC(NC(=O)C2=CC(C(=O)[O-])=CC=N2)=C1	REAL300004651075	0	42	0.0	-79.36	346.23	7.94	-71.42
CC1=CC(C[NH+](C)C)=CC(NC(=O)C23CC(C(=O)[O-])(C2)C3)=C1	REAL300004651076	0	44	0.0	-78.12	352.39	9.21	-68.91
CC1=CC(C[NH+](C)C)=CC(NC(=O)CC2CCC(C(=O)[O-])CC2)=C1	REAL300004651077	0	52	0.0	-84.58	393.44	10.59	-73.99
CC1=CC(C[NH+](C)C)=CC(NC(=O)C23CCC(C(=O)[O-])(CC2)C3)=C1	REAL300004651078	0	50	0.0	-73.96	382.61	10.06	-63.90
CC1=CC(C[NH+](C)C)=CC(NC(=O)C23CCC(C(=O)[O-])(CC2)CC3)=C1	REAL300004651079	0	53	0.0	-80.95	392.53	10.54	-70.41
CC1=CC(C[NH+](C)C)=CC(NC(=O)CC(C)(C)CC(=O)[O-])=C1	REAL300004651080	0	48	0.0	-79.56	358.06	9.07	-70.49
CC1=CC(C[NH+](C)C)=CC(NC(=O)C2=CC=NC3=C(C(=O)[O-])C=NN32)=C1	REAL300004651081	0	45	0.0	-80.22	370.50	8.97	-71.25
CC1=CC(C[NH+](C)C)=CC(NC(=O)C2=C(CC(=O)[O-])C3=CC=CC=C3N2)=C1	REAL300004651082	0	50	0.0	-91.73	401.00	10.34	-81.39
CC1=CC(C[NH+](C)C)=CC(NC(=O)C2=NOC(C(=O)[O-])=C2)=C1	REAL300004651083	0	39	0.0	-69.09	329.50	7.23	-61.86
CC1=CC(C[NH+](C)C)=CC(NC(=O)C2(C(=O)[O-])CCCC2)=C1	REAL300004651084	0	46	0.0	-70.73	353.09	9.23	-61.50
CC1=CC(C[NH+](C)C)=CC(NC(=O)CC2CCCC3=CC=C(C(=O)[O-])C=C32)=C1	REAL300004651085	0	56	0.0	-77.44	427.80	12.53	-64.91
CC1=C(C(=O)NC2=CC(C)=CC(C[NH+](C)C)=C2)C=C(C(=O)[O-])O1	REAL300004651086	0	43	0.0	-72.71	352.08	8.80	-63.91
CC1=C(C(=O)[O-])OC(C(=O)NC2=CC(C)=CC(C[NH+](C)C)=C2)=C1	REAL300004651087	0	43	0.0	-68.61	352.98	8.63	-59.98
CC1=CC(C[NH+](C)C)=CC(NC(=O)CN2C=C(C(=O)[O-])C=N2)=C1	REAL300004651088	0	43	0.0	-89.97	355.64	7.80	-82.17
CC1=CC(C[NH+](C)C)=CC(NC(=O)C2=CC=C(C=CC(=O)[O-])O2)=C1	REAL300004651089	0	44	0.0	-71.77	368.40	9.20	-62.57
CC1=CC(C[NH+](C)C)=CC(NC(=O)C2(C(=O)[O-])CC3(CCC3)C2)=C1	REAL300004651090	0	50	0.0	-67.35	380.30	10.31	-57.04
CC1=CC(C[NH+](C)C)=CC(NC(=O)C2=CC=C(OCC(=O)[O-])C=C2)=C1	REAL300004651091	0	47	0.0	-78.38	379.87	9.91	-68.47
CC1=CC(C[NH+](C)C)=CC(NC(=O)C2CC(C(=O)[O-])=NN2C2=CC=CC=C2)=C1	REAL300004651092	0	52	0.0	-81.82	417.17	10.20	-71.62
CC1=CC(C[NH+](C)C)=CC(NC(=O)CCSCC(=O)[O-])=C1	REAL300004651093	0	43	0.0	-77.68	358.74	8.83	-68.85
CC1=CC(C[NH+](C)C)=CC(NC(=O)C2=CC=C(C(=O)[O-])C=N2)=C1	REAL300004651094	0	42	0.0	-69.37	346.03	7.92	-61.45
CC1=CC(C[NH+](C)C)=CC(NC(=O)C2=CC(C(=O)[O-])=NN2C)=C1	REAL300004651095	0	43	0.0	-87.73	349.54	7.48	-80.25
CC1=CC(C[NH+](C)C)=CC(NC(=O)[C@H]2C[C@@H](C)[C@H](C(=O)[O-])O2)=C1	REAL300004651096	0	47	0.0	-88.33	371.31	9.08	-79.25
CC1=CC(C[NH+](C)C)=CC(NC(=O)C(C)(C)CCC(=O)[O-])=C1	REAL300004651097	0	48	0.0	-85.80	366.90	9.20	-76.60
CC1=CC(C[NH+](C)C)=CC(NC(=O)C2=CC=C(CC(=O)[O-])C=C2)=C1	REAL300004651098	0	46	0.0	-77.43	371.10	10.41	-67.02
CC1=CC(C[NH+](C)C)=CC(NC(=O)C2=CC=C(C=CC(=O)[O-])C=C2)=C1	REAL300004651099	0	47	0.0	-81.07	380.66	10.92	-70.15
CC1=CC(C[NH+](C)C)=CC(NC(=O)C=CC2=CC(C(=O)[O-])=CO2)=C1	REAL300004651100	0	44	0.0	-80.52	367.94	9.11	-71.41
CC1=CC(C[NH+](C)C)=CC(NC(=O)C2=CC=CC=C2CCC(=O)[O-])=C1	REAL300004651101	0	49	0.0	-86.75	383.75	11.20	-75.55
CC1=CC(C[NH+](C)C)=CC(NC(=O)COCC2=C(C(=O)[O-])N=CO2)=C1	REAL300004651102	0	46	0.0	-78.70	381.41	5.31	-73.39
CC1=CC(C[NH+](C)C)=CC(NC(=O)C=CC2=CC=C(C(=O)[O-])O2)=C1	REAL300004651103	0	44	0.0	-76.15	369.49	9.45	-66.70
CC1=CC(C[NH+](C)C)=CC(NC(=O)[C@H]2CC[C@@H](C(=O)[O-])C2)=C1	REAL300004651104	0	46	0.0	-72.30	355.97	9.22	-63.08
CC1=CC(C[NH+](C)C)=CC(NC(=O)C2=CC=C(C)C(C(=O)[O-])=C2)=C1	REAL300004651105	0	46	0.0	-91.05	364.71	10.19	-80.86
CC1=CC(C[NH+](C)C)=CC(NC(=O)C2=CN=CC(C(=O)[O-])=C2)=C1	REAL300004651106	0	42	0.0	-80.82	344.08	7.84	-72.98
CC1=CC(C[NH+](C)C)=CC(NC(=O)C2=CC(C(=O)[O-])=CN=C2C)=C1	REAL300004651107	0	45	0.0	-65.81	359.90	8.52	-57.29
CC1=CC(C[NH+](C)C)=CC(NC(=O)CN2C=CC(C(=O)[O-])=N2)=C1	REAL300004651108	0	43	0.0	-103.68	354.97	7.81	-95.87
CC1=CC(C[NH+](C)C)=CC(NC(=O)CCCN2C=CC(C(=O)[O-])=N2)=C1	REAL300004651109	0	49	0.0	-99.78	398.61	9.19	-90.59
CC1=CC(C[NH+](C)C)=CC(NC(=O)[C@H]2CC[C@@H](CCC(=O)[O-])O2)=C1	REAL300004651110	0	50	0.0	-89.71	392.51	9.52	-80.19
CC1=CC(C[NH+](C)C)=CC(NC(=O)CC[C@@H]2C[C@H](C(=O)[O-])CO2)=C1	REAL300004651111	0	50	0.0	-67.70	391.46	8.46	-59.24
CC1=C(C(=O)NC2=CC(C)=CC(C[NH+](C)C)=C2)OC(C(=O)[O-])=C1	REAL300004651112	0	43	0.0	-68.35	352.87	8.74	-59.61
CC1=CC(C[NH+](C)C)=CC(NC(=O)[C@@H]2C3C=CC(CC3)[C@@H]2C(=O)[O-])=C1	REAL300004651113	0	51	0.0	-56.97	372.65	10.79	-46.18
CC1=CC(C[NH+](C)C)=CC(NC(=O)[C@H]2CCCC[C@H]2C(=O)[O-])=C1	REAL300004651114	0	49	0.0	-77.66	362.55	10.27	-67.39
CC1=CC(C[NH+](C)C)=CC(NC(=O)CN2CCCC(C(=O)[O-])C2)=C1	REAL300004651115	1	51	0.0	-67.11	387.85	7.69	-59.42
CC1=CC(C[NH+](C)C)=CC(NC(=O)C2(C(=O)[O-])CC2C2=CC=CC=C2)=C1	REAL300004651116	0	50	0.0	-63.15	388.45	11.45	-51.70
CC1=CC(C[NH+](C)C)=CC(NC(=O)C2=C(CC(=O)[O-])C3=CC=CC=C3N2)=C1	REAL300004651117	0	50	0.0	-91.73	401.00	10.34	-81.39
CC1=CC(C[NH+](C)C)=CC(NC(=O)CN2C=C(C(=O)[O-])C3=CC=CC=C32)=C1	REAL300004651118	0	50	0.0	-87.08	406.95	11.78	-75.30
CC1=CC(C[NH+](C)C)=CC(NC(=O)C2CC3(CC3C(=O)[O-])C2)=C1	REAL300004651119	0	47	0.0	-76.92	370.93	9.98	-66.94
CC1=CC(C[NH+](C)C)=CC(NC(=O)[C@H]2C[C@]2(C(=O)[O-])C(C)C)=C1	REAL300004651120	0	49	0.0	-69.09	378.62	10.74	-58.35
CC1=CC(C[NH+](C)C)=CC(NC(=O)C2=CC(C(=O)[O-])=CC=C2C)=C1	REAL300004651121	0	46	0.0	-68.18	364.47	10.33	-57.85
CC1=CC(C[NH+](C)C)=CC(NC(=O)C2CC(C)(C(=O)[O-])C2)=C1	REAL300004651122	0	46	0.0	-73.29	358.06	9.06	-64.23
CC1=CC(C[NH+](C)C)=CC(NC(=O)C2=C(C(=O)[O-])SC=C2)=C1	REAL300004651123	0	40	0.0	-86.53	337.54	9.41	-77.12
CC1=CC(C[NH+](C)C)=CC(NC(=O)C2=CC(C(=O)[O-])=NN2)=C1	REAL300004651124	0	40	0.0	-82.71	332.49	6.09	-76.62
CC1=CC(C[NH+](C)C)=CC(NC(=O)C2=NNC(C(=O)[O-])=C2)=C1	REAL300004651124	1	40	0.0	-71.85	333.72	6.01	-65.84
CC1=CC(C[NH+](C)C)=CC(NC(=O)C2=CN=CC(C(=O)[O-])=C2C)=C1	REAL300004651125	0	45	0.0	-64.54	354.44	8.42	-56.12
CC1=CC(C[NH+](C)C)=CC(NC(=O)C2=CC=C(C(=O)[O-])C=C2C)=C1	REAL300004651126	0	46	0.0	-78.13	364.47	10.33	-67.80
CC1=CC(C[NH+](C)C)=CC(NC(=O)C2=CC=C(C(=O)[O-])C=C2Cl)=C1	REAL300004651127	0	43	0.0	-78.38	361.11	10.16	-68.22
CC1=CC(C[NH+](C)C)=CC(NC(=O)C2CC3(CC(C(=O)[O-])C3)C2)=C1	REAL300004651128	0	50	0.0	-72.09	389.89	10.51	-61.58
COC1=CC(C(=O)[O-])=NC(C(=O)NC2=CC(C)=CC(C[NH+](C)C)=C2)=C1	REAL300004651129	0	46	0.0	-66.18	376.47	7.24	-58.94
CC1=CC(C[NH+](C)C)=CC(NC(=O)C2=CC=C(C(=O)[O-])N2C)=C1	REAL300004651130	0	44	0.0	-73.01	349.00	9.02	-63.99
CC1=CC(C[NH+](C)C)=CC(NC(=O)C2(C(=O)[O-])CC=CC2)=C1	REAL300004651131	0	44	0.0	-70.07	345.63	9.12	-60.95
CC1=CC(C[NH+](C)C)=CC(NC(=O)C2=CC=C(CCC(=O)[O-])C=C2)=C1	REAL300004651132	0	49	0.0	-78.23	392.50	11.22	-67.01
CC1=C(C(=O)[O-])C(C(=O)NC2=CC(C)=CC(C[NH+](C)C)=C2)=NN1	REAL300004651133	0	43	0.0	-86.91	346.52	7.49	-79.42
CC1=CC(C[NH+](C)C)=CC(NC(=O)CC2(CC(=O)[O-])CC2)=C1	REAL300004651134	0	46	0.0	-73.05	359.56	9.41	-63.64
CC1=CC(C[NH+](C)C)=CC(NC(=O)C2CC3(C2)C(C(=O)[O-])C3(F)F)=C1	REAL300004651135	0	47	0.0	-79.98	382.97	10.14	-69.84
CC1=CC(C[NH+](C)C)=CC(NC(=O)C2=CSC(C(=O)[O-])=N2)=C1	REAL300004651136	0	39	0.0	-65.84	338.31	6.80	-59.04
CC1=C(C(=O)NC2=CC(C)=CC(C[NH+](C)C)=C2)C=C(C(=O)[O-])S1	REAL300004651137	0	43	0.0	-66.80	358.15	9.47	-57.33
CC1=CC(C[NH+](C)C)=CC(NC(=O)C2=CC3=C(SC(C(=O)[O-])=C3)S2)=C1	REAL300004651138	0	43	0.0	-80.64	378.73	10.22	-70.42
COC1=CC(C(=O)[O-])=C(Cl)C(C(=O)NC2=CC(C)=CC(C[NH+](C)C)=C2)=C1	REAL300004651139	0	47	0.0	-83.78	386.36	9.32	-74.46
CC1=CC(C[NH+](C)C)=CC(NC(=O)C2=C(F)C=CC(C(=O)[O-])=C2C)=C1	REAL300004651140	0	46	0.0	-73.03	376.88	10.05	-62.98
CC1=CC(C[NH+](C)C)=CC(NC(=O)C2=CC3=C(C(=O)[O-])C=CC=C3S2)=C1	REAL300004651141	0	46	0.0	-90.74	383.84	10.94	-79.80
CC1=CC(C[NH+](C)C)=CC(NC(=O)CCC2=CC=CN=C2C(=O)[O-])=C1	REAL300004651142	0	48	0.0	-75.54	382.35	9.10	-66.44
CC1=CC(C[NH+](C)C)=CC(NC(=O)C23CC(C(=O)[O-])(C2)CO3)=C1	REAL300004651143	0	45	0.0	-73.98	358.69	7.24	-66.74
CC1=CC(C[NH+](C)C)=CC(NC(=O)/C=C/C2=CC=C(C(=O)[O-])C=C2)=C1	REAL300004651144	0	47	0.0	-83.62	383.09	10.83	-72.79
CC1=CC(C[NH+](C)C)=CC(NC(=O)C2(C(=O)[O-])CC3(CCC3)C2)=C1	REAL300004651145	0	50	0.0	-67.35	380.30	10.31	-57.04
CC1=CC(C[NH+](C)C)=CC(NC(=O)C2=C(C(=O)[O-])C=NN2C)=C1	REAL300004651146	0	43	0.0	-88.79	342.96	8.23	-80.56
CC1=CC(C[NH+](C)C)=CC(NC(=O)C2=CC3=C(N2)C(C(=O)[O-])=CS3)=C1	REAL300004651147	0	44	0.0	-70.50	373.83	8.68	-61.82
CC1=CC(C[NH+](C)C)=CC(NC(=O)C2=CC3=C(C=C(C(=O)[O-])S3)N2)=C1	REAL300004651148	0	44	0.0	-80.33	374.26	8.79	-71.54
CC1=CC(C[NH+](C)C)=CC(NC(=O)C2=CC3=C(N2)C(C(=O)[O-])=CO3)=C1	REAL300004651149	0	44	0.0	-68.35	365.16	7.82	-60.53
CC1=CC(C[NH+](C)C)=CC(NC(=O)C2=CC=CC(C(=O)[O-])=C2C)=C1	REAL300004651150	0	46	0.0	-87.90	358.93	10.20	-77.70
CC1=CC(C[NH+](C)C)=CC(NC(=O)C=CC2=CC=C(C(=O)[O-])N=C2)=C1	REAL300004651151	0	46	0.0	-77.10	378.91	9.07	-68.03
C=C1CCC1(C(=O)[O-])C(=O)NC1=CC(C)=CC(C[NH+](C)C)=C1	REAL300004651152	0	44	0.0	-63.61	349.01	9.04	-54.57
CC1=CC(C[NH+](C)C)=CC(NC(=O)C2=CC(C(=O)[O-])=CS2)=C1	REAL300004651153	0	40	0.0	-83.64	342.13	8.67	-74.97
CC1=CC(C[NH+](C)C)=CC(NC(=O)[C@@H]2[C@H]3CC[C@H](O3)[C@@H]2C(=O)[O-])=C1	REAL300004651154	0	48	0.0	-69.58	368.40	7.97	-61.61
CC1=CC(C[NH+](C)C)=CC(NC(=O)C2=CC=CC3=C(C(=O)[O-])C=CC=C23)=C1	REAL300004651155	0	49	0.0	-83.93	384.68	11.74	-72.19
CC1=CC(C[NH+](C)C)=CC(NC(=O)[C@@]2(C(C)C)C[C@H]2C(=O)[O-])=C1	REAL300004651156	0	49	0.0	-79.81	379.17	9.70	-70.11
CC1=CC(C[NH+](C)C)=CC(NC(=O)CC2=CC=C(C(=O)[O-])C=C2C)=C1	REAL300004651157	0	49	0.0	-93.08	390.27	10.78	-82.30
CC1=CC(C[NH+](C)C)=CC(NC(=O)CC2=CC(C(=O)[O-])=CS2)=C1	REAL300004651158	0	43	0.0	-75.93	364.86	9.48	-66.45
CC1=CC(C[NH+](C)C)=CC(NC(=O)CC2=CC=C(C(=O)[O-])C(F)=C2)=C1	REAL300004651159	0	46	0.0	-94.13	378.11	10.35	-83.78
CC1=CC(C[NH+](C)C)=CC(NC(=O)[C@H]2[C@@H](C(=O)[O-])C2(C)C)=C1	REAL300004651160	0	46	0.0	-74.75	355.59	9.19	-65.56
CC1=CC(C[NH+](C)C)=CC(NC(=O)C2=C3CCCCC3=C(C(=O)[O-])S2)=C1	REAL300004651161	0	50	0.0	-73.24	397.91	11.18	-62.06
CC1=CC(C[NH+](C)C)=CC(NC(=O)C23CCC(C(=O)[O-])(CC2)CC3)=C1	REAL300004651162	0	53	0.0	-80.95	392.53	10.54	-70.41
O=C([O-])C1CCC[N@H+](CC(=O)NC2CCCCC23CCCC3)C1	REAL300004651222	0	53	0.0	-46.57	365.96	9.69	-36.88
O=C([O-])C1CCC[N@@H+](CC(=O)NC2CCCCC23CCCC3)C1	REAL300004651222	1	53	0.0	-43.95	365.00	9.37	-34.58
CC1=CC(N2C=CC=N2)=CC=C1NC(=O)C[N@@H+]1CCCC(C(=O)[O-])C1	REAL300004651332	0	47	0.0	-52.88	359.77	8.91	-43.97
CC1=CC(N2C=CC=N2)=CC=C1NC(=O)C[N@H+]1CCCC(C(=O)[O-])C1	REAL300004651332	1	47	0.0	-53.73	360.60	9.34	-44.39
O=C([O-])C1=CC=C(C(=O)NC2CC[NH+](C3CCCCC3)CC2)C=C1	REAL300004651381	0	50	0.0	-75.78	368.42	9.51	-66.27
O=C([O-])COC1=CC=CC(C(=O)NC2CC[NH+](C3CCCCC3)CC2)=C1	REAL300004651382	0	54	0.0	-81.54	399.50	9.78	-71.76
O=C([O-])C1=CC=CC(C(=O)NC2CC[NH+](C3CCCCC3)CC2)=C1	REAL300004651383	0	50	0.0	-84.87	368.43	9.50	-75.37
O=C([O-])C1=CC=C(C(=O)NC2CC[NH+](C3CCCCC3)CC2)S1	REAL300004651384	0	47	0.0	-68.91	362.72	8.67	-60.24
O=C([O-])C1=CC=CC(C(=O)NC2CC[NH+](C3CCCCC3)CC2)=N1	REAL300004651385	0	49	0.0	-63.11	370.18	8.03	-55.08
CC(SC1=CC=CC=C1C(=O)NC1CC[NH+](C2CCCCC2)CC1)C(=O)[O-]	REAL300004651386	0	57	0.0	-80.67	421.18	11.26	-69.41
O=C([O-])C1=CC=C(CCC(=O)NC2CC[NH+](C3CCCCC3)CC2)C=C1	REAL300004651387	0	56	0.0	-79.04	414.49	10.98	-68.06
O=C([O-])C1=CC(C(=O)NC2CC[NH+](C3CCCCC3)CC2)=CC=N1	REAL300004651388	0	49	0.0	-87.29	364.51	7.74	-79.55
O=C([O-])C1=CC=C(C=CC(=O)NC2CC[NH+](C3CCCCC3)CC2)C=C1	REAL300004651389	0	54	0.0	-79.01	402.95	10.69	-68.32
O=C([O-])C1=CC(C(=O)NC2CC[NH+](C3CCCCC3)CC2)=CC([N+](=O)[O-])=C1	REAL300004651390	0	52	0.0	-75.01	400.23	10.42	-64.59
O=C([O-])C1=CC(C(=O)NC2CC[NH+](C3CCCCC3)CC2)=CC([N+](=O)[O-])=C1	REAL300004651391	0	52	0.0	-75.01	400.23	10.42	-64.59
O=C([O-])C1=NN(C2=CC=CC=C2)C(C(=O)NC2CC[NH+](C3CCCCC3)CC2)=C1	REAL300004651392	0	57	0.0	-77.51	426.63	10.53	-66.98
O=C([O-])C1=CC=C(C(=O)NC2CC[NH+](C3CCCCC3)CC2)O1	REAL300004651393	0	47	0.0	-64.36	354.87	7.90	-56.46
O=C([O-])C1=CC=CC=C1CCC(=O)NC1CC[NH+](C2CCCCC2)CC1	REAL300004651394	0	56	0.0	-69.75	405.84	10.72	-59.03
CC1=CC(C(=O)NC2CC[NH+](C3CCCCC3)CC2)=CC(C)=C1OCC(=O)[O-]	REAL300004651395	0	60	0.0	-77.63	443.52	11.35	-66.28
O=C([O-])C1=CC(CC(=O)NC2CC[NH+](C3CCCCC3)CC2)=CC=C1	REAL300004651396	0	53	0.0	-80.60	396.74	10.41	-70.19
O=C([O-])C1CCCC(C(=O)NC2CC[NH+](C3CCCCC3)CC2)C1	REAL300004651397	0	56	0.0	-81.10	391.68	9.84	-71.26
O=C([O-])C1=CC=C(C(=O)NC2CC[NH+](C3CCCCC3)CC2)C=N1	REAL300004651398	0	49	0.0	-75.84	364.30	7.71	-68.13
O=C([O-])C1=CC=C(C(=O)NC2CC[NH+](C3CCCCC3)CC2)N=C1	REAL300004651399	0	49	0.0	-66.16	365.83	7.78	-58.38
CC(C)(CC(=O)[O-])CC(=O)NC1CC[NH+](C2CCCCC2)CC1	REAL300004651400	0	55	0.0	-71.96	381.23	9.18	-62.78
O=C([O-])C1=CC=C(C(=O)NC2CC[NH+](C3CCCCC3)CC2)C(F)=C1	REAL300004651401	0	50	0.0	-76.01	372.95	9.58	-66.43
O=C([O-])C1=CN=C(C(=O)NC2CC[NH+](C3CCCCC3)CC2)C=N1	REAL300004651402	0	48	0.0	-68.73	361.41	5.92	-62.81
O=C([O-])[C@H]1CC[C@H](C(=O)NC2CC[NH+](C3CCCCC3)CC2)CC1	REAL300004651403	0	56	0.0	-73.92	393.22	9.72	-64.20
O=C([O-])C1CCC(C(=O)NC2CC[NH+](C3CCCCC3)CC2)CC1	REAL300004651404	0	56	0.0	-73.82	398.19	9.99	-63.83
O=C([O-])C1=CC=C(CC(=O)NC2CC[NH+](C3CCCCC3)CC2)C=C1	REAL300004651405	0	53	0.0	-83.78	396.74	10.43	-73.35
O=C([O-])C1=CN(CC(=O)NC2CC[NH+](C3CCCCC3)CC2)N=N1	REAL300004651406	0	49	0.0	-85.36	373.88	6.41	-78.95
CC1=NC(C(=O)NC2CC[NH+](C3CCCCC3)CC2)=CC=C1C(=O)[O-]	REAL300004651407	0	52	0.0	-66.19	382.08	8.29	-57.90
O=C([O-])C1=CC=C(C(=O)NC2CC[NH+](C3CCCCC3)CC2)C=C1	REAL300004651408	0	50	0.0	-75.78	368.42	9.51	-66.27
O=C([O-])[C@@H]1CC[C@H](C(=O)NC2CC[NH+](C3CCCCC3)CC2)C1	REAL300004651409	0	53	0.0	-77.93	379.77	9.30	-68.63
O=C([O-])CC1=CC=CC(C(=O)NC2CC[NH+](C3CCCCC3)CC2)=C1	REAL300004651410	0	53	0.0	-78.34	390.61	10.27	-68.07
O=C([O-])CC1=C(C(=O)NC2CC[NH+](C3CCCCC3)CC2)C=CO1	REAL300004651411	0	50	0.0	-75.99	370.88	8.42	-67.57
CC1=COC(CC(=O)[O-])=C1C(=O)NC1CC[NH+](C2CCCCC2)CC1	REAL300004651412	0	53	0.0	-75.86	397.71	9.04	-66.82
O=C([O-])C1=CC=NC(C(=O)NC2CC[NH+](C3CCCCC3)CC2)=C1	REAL300004651413	0	49	0.0	-72.97	366.02	7.80	-65.17
O=C([O-])C12CC(C(=O)NC3CC[NH+](C4CCCCC4)CC3)(C1)C2	REAL300004651414	0	51	0.0	-72.76	375.50	9.31	-63.45
O=C([O-])C1(C(=O)NC2CC[NH+](C3CCCCC3)CC2)CCC1	REAL300004651415	0	50	0.0	-57.70	355.22	8.50	-49.20
O=C([O-])C1CCC(CC(=O)NC2CC[NH+](C3CCCCC3)CC2)CC1	REAL300004651416	0	59	0.0	-78.31	416.86	10.69	-67.62
O=C([O-])C12CCC(C(=O)NC3CC[NH+](C4CCCCC4)CC3)(CC1)C2	REAL300004651417	0	57	0.0	-81.57	406.04	10.13	-71.44
O=C([O-])C12CCC(C(=O)NC3CC[NH+](C4CCCCC4)CC3)(CC1)CC2	REAL300004651418	0	60	0.0	-77.30	411.98	10.41	-66.89
CC(C)(CC(=O)[O-])CC(=O)NC1CC[NH+](C2CCCCC2)CC1	REAL300004651419	0	55	0.0	-71.96	381.23	9.18	-62.78
CC(CC(=O)[O-])CC(=O)NC1CC[NH+](C2CCCCC2)CC1	REAL300004651420	0	52	0.0	-73.95	371.48	8.80	-65.15
O=C([O-])C1=C2N=CC=C(C(=O)NC3CC[NH+](C4CCCCC4)CC3)N2N=C1	REAL300004651421	0	52	0.0	-77.06	393.93	9.06	-68.00
O=C([O-])CC1=C(C(=O)NC2CC[NH+](C3CCCCC3)CC2)NC2=CC=CC=C21	REAL300004651422	0	57	0.0	-79.82	424.23	10.46	-69.36
O=C([O-])C1=CC(C(=O)NC2CC[NH+](C3CCCCC3)CC2)=NO1	REAL300004651423	0	46	0.0	-64.53	349.29	7.08	-57.45
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CC1=CC=C(C(=O)NC2CC[NH+](C3CCCCC3)CC2)C=C1C(=O)[O-]	REAL300004651445	0	53	0.0	-84.02	384.40	10.05	-73.97
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O=C([O-])[C@@H]1CC[C@@H]1C(=O)NC1CC[NH+](C2CCCCC2)CC1	REAL300004651453	0	50	0.0	-60.60	357.00	8.47	-52.13
CC1=C(C(=O)NC2CC[NH+](C3CCCCC3)CC2)OC(C(=O)[O-])=C1	REAL300004651454	0	50	0.0	-64.74	372.67	8.57	-56.17
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CC(C)C(C(=O)[O-])C(=O)NC1CC[NH+](C2CCCCC2)CC1	REAL300004651456	0	52	0.0	-55.81	367.53	8.83	-46.98
O=C([O-])[C@@H]1CCCC[C@@H]1C(=O)NC1CC[NH+](C2CCCCC2)CC1	REAL300004651457	0	56	0.0	-73.93	388.10	10.29	-63.64
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O=C([O-])CC1=C(C(=O)NC2CC[NH+](C3CCCCC3)CC2)NC2=CC=CC=C21	REAL300004651460	0	57	0.0	-79.82	424.23	10.46	-69.36
O=C([O-])C1=CN(CC(=O)NC2CC[NH+](C3CCCCC3)CC2)C2=CC=CC=C12	REAL300004651461	0	57	0.0	-94.20	426.46	11.62	-82.58
O=C([O-])C1CC12CC(C(=O)NC1CC[NH+](C3CCCCC3)CC1)C2	REAL300004651462	0	54	0.0	-74.72	393.15	10.07	-64.65
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CC(C)[C@@]1(C(=O)[O-])C[C@@H]1C(=O)NC1CC[NH+](C2CCCCC2)CC1	REAL300004651464	0	56	0.0	-72.53	405.32	10.79	-61.74
CC1=CC=C(C(=O)[O-])C=C1C(=O)NC1CC[NH+](C2CCCCC2)CC1	REAL300004651465	0	53	0.0	-64.29	388.10	10.43	-53.86
CC1(C(=O)[O-])CC(C(=O)NC2CC[NH+](C3CCCCC3)CC2)C1	REAL300004651466	0	53	0.0	-66.71	381.24	9.16	-57.55
O=C([O-])C1=C(C(=O)NC2CC[NH+](C3CCCCC3)CC2)C=CS1	REAL300004651467	0	47	0.0	-78.59	359.53	9.70	-68.89
O=C([O-])C1=NNC(C(=O)NC2CC[NH+](C3CCCCC3)CC2)=C1	REAL300004651468	0	47	0.0	-80.12	352.29	5.93	-74.19
CC1=C(C(=O)[O-])C=NC=C1C(=O)NC1CC[NH+](C2CCCCC2)CC1	REAL300004651469	0	52	0.0	-75.19	374.10	8.28	-66.91
CCCC(C(=O)[O-])C(=O)NC1CC[NH+](C2CCCCC2)CC1	REAL300004651470	0	52	0.0	-54.90	372.31	9.20	-45.70
CC1=CC(C(=O)[O-])=CC=C1C(=O)NC1CC[NH+](C2CCCCC2)CC1	REAL300004651471	0	53	0.0	-75.89	384.43	10.18	-65.71
O=C([O-])C1=CC=C(C(=O)NC2CC[NH+](C3CCCCC3)CC2)C(Cl)=C1	REAL300004651472	0	50	0.0	-74.49	380.91	10.02	-64.47
O=C([O-])C1CC2(C1)CC(C(=O)NC1CC[NH+](C3CCCCC3)CC1)C2	REAL300004651473	0	57	0.0	-76.78	409.39	10.36	-66.42
COC1=CC(C(=O)[O-])=NC(C(=O)NC2CC[NH+](C3CCCCC3)CC2)=C1	REAL300004651474	0	53	0.0	-61.45	396.28	7.10	-54.35
CN1C(C(=O)[O-])=CC=C1C(=O)NC1CC[NH+](C2CCCCC2)CC1	REAL300004651475	0	51	0.0	-75.93	371.11	8.71	-67.22
O=C([O-])C1(C(=O)NC2CC[NH+](C3CCCCC3)CC2)CC=CC1	REAL300004651476	0	51	0.0	-60.60	365.92	8.88	-51.72
O=C([O-])CCC1=CC=C(C(=O)NC2CC[NH+](C3CCCCC3)CC2)C=C1	REAL300004651477	0	56	0.0	-74.41	412.00	11.09	-63.32
CC1=NNC(C(=O)NC2CC[NH+](C3CCCCC3)CC2)=C1C(=O)[O-]	REAL300004651478	0	50	0.0	-75.66	367.62	7.58	-68.08
O=C([O-])CC1(CC(=O)NC2CC[NH+](C3CCCCC3)CC2)CC1	REAL300004651479	0	53	0.0	-65.86	379.98	9.25	-56.61
O=C([O-])C1C(F)(F)C12CC(C(=O)NC1CC[NH+](C3CCCCC3)CC1)C2	REAL300004651480	0	54	0.0	-72.47	406.15	10.25	-62.22
O=C([O-])C1=NC(C(=O)NC2CC[NH+](C3CCCCC3)CC2)=CS1	REAL300004651481	0	46	0.0	-60.96	358.10	6.65	-54.31
C[C@]1(C(=O)NC2CC[NH+](C3CCCCC3)CC2)C[C@H]1C(=O)[O-]	REAL300004651482	0	50	0.0	-55.67	364.08	8.63	-47.04
CC1=C(C(=O)NC2CC[NH+](C3CCCCC3)CC2)C=C(C(=O)[O-])S1	REAL300004651483	0	50	0.0	-65.08	381.33	9.60	-55.48
O=C([O-])C1=CC2=C(S1)SC(C(=O)NC1CC[NH+](C3CCCCC3)CC1)=C2	REAL300004651484	0	50	0.0	-75.58	401.88	10.33	-65.25
COC1=CC(C(=O)[O-])=C(Cl)C(C(=O)NC2CC[NH+](C3CCCCC3)CC2)=C1	REAL300004651485	0	54	0.0	-77.88	406.14	9.19	-68.69
CC1=C(C(=O)[O-])C=CC(F)=C1C(=O)NC1CC[NH+](C2CCCCC2)CC1	REAL300004651486	0	53	0.0	-67.02	399.86	10.15	-56.87
O=C([O-])C1=C2C=C(C(=O)NC3CC[NH+](C4CCCCC4)CC3)SC2=CC=C1	REAL300004651487	0	53	0.0	-81.89	407.25	11.03	-70.86
O=C([O-])C1=NC=CC=C1CCC(=O)NC1CC[NH+](C2CCCCC2)CC1	REAL300004651488	0	55	0.0	-74.74	402.07	8.96	-65.78
O=C([O-])C12CC(C(=O)NC3CC[NH+](C4CCCCC4)CC3)(C1)OC2	REAL300004651489	0	52	0.0	-68.98	378.26	7.09	-61.89
O=C([O-])C1=CC=C(/C=C/C(=O)NC2CC[NH+](C3CCCCC3)CC2)C=C1	REAL300004651490	0	54	0.0	-79.03	402.94	10.69	-68.34
CC1CC1(C(=O)[O-])C(=O)NC1CC[NH+](C2CCCCC2)CC1	REAL300004651491	0	50	0.0	-52.40	358.52	8.88	-43.52
O=C([O-])C1(C(=O)NC2CC[NH+](C3CCCCC3)CC2)CC2(CCC2)C1	REAL300004651492	0	57	0.0	-59.49	404.06	10.22	-49.27
CN1N=CC(C(=O)[O-])=C1C(=O)NC1CC[NH+](C2CCCCC2)CC1	REAL300004651493	0	50	0.0	-72.83	377.97	7.18	-65.65
O=C([O-])C1=CSC2=C1NC(C(=O)NC1CC[NH+](C3CCCCC3)CC1)=C2	REAL300004651494	0	51	0.0	-66.36	397.24	8.77	-57.59
O=C([O-])C1=CC2=C(C=C(C(=O)NC3CC[NH+](C4CCCCC4)CC3)N2)S1	REAL300004651495	0	51	0.0	-77.18	393.78	8.66	-68.52
O=C([O-])C1=COC2=C1NC(C(=O)NC1CC[NH+](C3CCCCC3)CC1)=C2	REAL300004651496	0	51	0.0	-67.93	388.59	7.91	-60.02
CC1=C(C(=O)[O-])C=CC=C1C(=O)NC1CC[NH+](C2CCCCC2)CC1	REAL300004651497	0	53	0.0	-81.96	378.58	10.07	-71.89
O=C([O-])C1=CC=C(C=CC(=O)NC2CC[NH+](C3CCCCC3)CC2)C=N1	REAL300004651498	0	53	0.0	-79.76	402.37	9.16	-70.60
C=C1CCC1(C(=O)[O-])C(=O)NC1CC[NH+](C2CCCCC2)CC1	REAL300004651499	0	51	0.0	-58.76	368.74	8.95	-49.81
O=C([O-])C1=CSC(C(=O)NC2CC[NH+](C3CCCCC3)CC2)=C1	REAL300004651500	0	47	0.0	-78.75	365.29	8.77	-69.98
O=C([O-])[C@H]1[C@@H]2CC[C@@H](O2)[C@H]1C(=O)NC1CC[NH+](C2CCCCC2)CC1	REAL300004651501	0	55	0.0	-68.06	392.26	8.06	-60.00
O=C([O-])C1=CC=CC2=C(C(=O)NC3CC[NH+](C4CCCCC4)CC3)C=CC=C12	REAL300004651502	0	56	0.0	-82.42	404.42	11.57	-70.85
CC(C)[C@]1(C(=O)NC2CC[NH+](C3CCCCC3)CC2)C[C@H]1C(=O)[O-]	REAL300004651503	0	56	0.0	-74.38	400.86	9.88	-64.50
CC1=CC(C(=O)[O-])=CC=C1CC(=O)NC1CC[NH+](C2CCCCC2)CC1	REAL300004651504	0	56	0.0	-86.43	409.81	10.64	-75.79
O=C([O-])C1=CSC(CC(=O)NC2CC[NH+](C3CCCCC3)CC2)=C1	REAL300004651505	0	50	0.0	-80.28	388.28	9.56	-70.72
O=C([O-])C1=CC=C(CC(=O)NC2CC[NH+](C3CCCCC3)CC2)C=C1F	REAL300004651506	0	53	0.0	-88.02	397.65	10.21	-77.81
CC1(C)[C@H](C(=O)[O-])[C@@H]1C(=O)NC1CC[NH+](C2CCCCC2)CC1	REAL300004651507	0	53	0.0	-67.23	378.73	9.29	-57.94
O=C([O-])C1=C2CCCCC2=C(C(=O)NC2CC[NH+](C3CCCCC3)CC2)S1	REAL300004651508	0	57	0.0	-69.16	421.07	11.29	-57.87
O=C([O-])C12CCC(C(=O)NC3CC[NH+](C4CCCCC4)CC3)(CC1)CC2	REAL300004651509	0	60	0.0	-77.30	411.98	10.41	-66.89
CC1(C)CC2=CC(NC(=O)C[N@@H+]3CCCC(C(=O)[O-])C3)=CC=C2O1	REAL300004651586	0	48	0.0	-49.56	361.09	8.12	-41.44
CC1(C)CC2=CC(NC(=O)C[N@H+]3CCCC(C(=O)[O-])C3)=CC=C2O1	REAL300004651586	1	48	0.0	-51.43	361.92	8.58	-42.85
CS(=O)CC1=CC=CC=C1NC(=O)C[N@@H+]1CCCC(C(=O)[O-])C1	REAL300004651699	1	45	0.0	-60.64	355.71	6.30	-54.34
CS(=O)CC1=CC=CC=C1NC(=O)C[N@H+]1CCCC(C(=O)[O-])C1	REAL300004651699	1	45	0.0	-50.88	355.12	7.01	-43.87
CC1=CC(NC(=O)C[N@@H+]2CCCC(C(=O)[O-])C2)=CC(C)=C1Cl	REAL300004651805	0	43	0.0	-50.49	338.69	9.01	-41.48
CC1=CC(NC(=O)C[N@H+]2CCCC(C(=O)[O-])C2)=CC(C)=C1Cl	REAL300004651805	1	43	0.0	-47.86	337.42	8.53	-39.33
COC1=CC(NC(=O)C[N@@H+]2CCCC(C(=O)[O-])C2)=C(OC)C(C)=C1OC	REAL300004651915	1	52	0.0	-50.54	397.81	6.49	-44.05
COC1=CC(NC(=O)C[N@H+]2CCCC(C(=O)[O-])C2)=C(OC)C(C)=C1OC	REAL300004651915	1	52	0.0	-50.81	395.48	6.85	-43.96
CC(C)[C@H](NC(=O)C[N@@H+]1CCCC(C(=O)[O-])C1)[C@H](O)C(F)(F)F	REAL300004652030	0	46	0.0	-48.23	345.10	5.08	-43.15
CC(C)[C@H](NC(=O)C[N@H+]1CCCC(C(=O)[O-])C1)[C@H](O)C(F)(F)F	REAL300004652030	1	46	0.0	-46.06	336.47	4.64	-41.42
COC1CC[NH+](CCNC(=O)C2=CC=C(C(=O)[O-])C=C2)CC1	REAL300004652078	0	44	0.0	-79.62	347.31	6.37	-73.25
COC1CC[NH+](CCNC(=O)C2=CC=CC(OCC(=O)[O-])=C2)CC1	REAL300004652079	0	48	0.0	-85.76	377.97	6.59	-79.17
COC1CC[NH+](CCNC(=O)C2=CC=CC(C(=O)[O-])=C2)CC1	REAL300004652080	0	44	0.0	-88.83	346.89	6.31	-82.52
COC1CC[NH+](CCNC(=O)C2=CC=C(C(=O)[O-])S2)CC1	REAL300004652081	0	41	0.0	-71.12	341.19	5.48	-65.64
COC1CC[NH+](CCNC(=O)C2=CC=CC(C(=O)[O-])=N2)CC1	REAL300004652082	0	43	0.0	-62.77	345.02	4.59	-58.18
COC1CC[NH+](CCNC(=O)C2=CC=CC=C2SC(C)C(=O)[O-])CC1	REAL300004652083	0	51	0.0	-84.28	399.64	8.06	-76.22
CCOC1=CC(C(=O)NCC[NH+]2CCC(OC)CC2)=CC=C1OCC(=O)[O-]	REAL300004652084	0	55	0.0	-84.80	428.96	7.26	-77.54
COC1CC[NH+](CCNC(=O)CCC2=CC=C(C(=O)[O-])C=C2)CC1	REAL300004652085	0	50	0.0	-82.75	393.41	7.84	-74.91
COC1CC[NH+](CCNC(=O)C2=CC=NC(C(=O)[O-])=C2)CC1	REAL300004652086	0	43	0.0	-91.69	342.98	4.55	-87.14
COC1CC[NH+](CCNC(=O)C=CC2=CC=C(C(=O)[O-])C=C2)CC1	REAL300004652087	0	48	0.0	-82.91	381.41	7.51	-75.40
COC1CC[NH+](CCNC(=O)CNS(=O)(=O)C2=CC=C(C(=O)[O-])C=C2)CC1	REAL300004652088	0	52	0.0	-81.46	426.08	2.73	-78.73
COC1CC[NH+](CCNC(=O)C2=CC(C(=O)[O-])=CC([N+](=O)[O-])=C2)CC1	REAL300004652089	0	46	0.0	-65.39	375.48	7.02	-58.37
COC1CC[NH+](CCNC(=O)C2=CC(C(=O)[O-])=CC([N+](=O)[O-])=C2)CC1	REAL300004652090	0	46	0.0	-65.39	375.48	7.02	-58.37
COC1CC[NH+](CCNC(=O)C2=CC=C(N3N=CC(C(=O)[O-])=C3C)C=C2)CC1	REAL300004652091	0	54	0.0	-85.89	422.31	7.91	-77.98
COC1CC[NH+](CCNC(=O)C2=CC(C(=O)[O-])=NN2C2=CC=CC=C2)CC1	REAL300004652092	0	51	0.0	-79.54	405.02	7.33	-72.21
COC1CC[NH+](CCNC(=O)CCC2=CC=CC=C2C(=O)[O-])CC1	REAL300004652093	0	50	0.0	-71.37	384.76	7.58	-63.79
COC1CC[NH+](CCNC(=O)C2=CC(C)=C(OCC(=O)[O-])C(C)=C2)CC1	REAL300004652094	0	54	0.0	-81.86	422.41	8.18	-73.68
COC1CC[NH+](CCNC(=O)CC2=CC=CC(C(=O)[O-])=C2)CC1	REAL300004652095	0	47	0.0	-86.48	371.99	7.02	-79.46
COC1CC[NH+](CCNC(=O)C2CCCC(C(=O)[O-])C2)CC1	REAL300004652096	0	50	0.0	-86.21	366.92	6.44	-79.77
COC1CC[NH+](CCNC(=O)C2=CC=C(C(=O)[O-])N=C2)CC1	REAL300004652097	0	43	0.0	-79.36	342.77	4.53	-74.83
COC1CC[NH+](CCNC(=O)C2=CC=C(C(=O)[O-])C=N2)CC1	REAL300004652098	0	43	0.0	-68.30	344.31	4.58	-63.72
COC1CC[NH+](CCNC(=O)CC(C)(C)CC(=O)[O-])CC1	REAL300004652099	0	49	0.0	-76.49	356.49	5.78	-70.71
COC1CC[NH+](CCNC(=O)C2=CC=C(C(=O)[O-])C=C2F)CC1	REAL300004652100	0	44	0.0	-79.97	351.42	6.39	-73.58
COC1CC[NH+](CCNC(=O)C2=CN=C(C(=O)[O-])C=N2)CC1	REAL300004652101	0	42	0.0	-71.31	339.89	2.72	-68.59
COC1CC[NH+](CCNC(=O)[C@H]2CC[C@H](C(=O)[O-])CC2)CC1	REAL300004652102	0	50	0.0	-77.43	372.16	6.57	-70.86
COC1CC[NH+](CCNC(=O)C2CCC(C(=O)[O-])CC2)CC1	REAL300004652103	0	50	0.0	-79.15	365.60	6.41	-72.74
COC1CC[NH+](CCNC(=O)CC2=CC=C(C(=O)[O-])C=C2)CC1	REAL300004652104	0	47	0.0	-89.58	372.00	7.03	-82.55
COC1CC[NH+](CCNC(=O)CN2C=C(C(=O)[O-])N=N2)CC1	REAL300004652105	0	43	0.0	-90.92	349.13	3.01	-87.91
COC1CC[NH+](CCNC(=O)C2=CC=C(C(=O)[O-])C(C)=N2)CC1	REAL300004652106	0	46	0.0	-68.45	360.57	5.10	-63.35
COC1CC[NH+](CCNC(=O)C2=CC(Br)=CC(C(=O)[O-])=C2)CC1	REAL300004652107	0	44	0.0	-81.60	368.60	6.95	-74.65
COC1CC[NH+](CCNC(=O)C2=CC=C(C(=O)[O-])C=C2)CC1	REAL300004652108	0	44	0.0	-79.62	347.31	6.37	-73.25
COC1CC[NH+](CCNC(=O)C2=CC=CC(CC(=O)[O-])=C2)CC1	REAL300004652109	0	47	0.0	-81.46	369.08	7.08	-74.38
COC1CC[NH+](CCNC(=O)C2=CC=CC=C2C2=CC=CC=C2C(=O)[O-])CC1	REAL300004652110	0	54	0.0	-71.89	413.05	9.64	-62.25
COC1CC[NH+](CCNC(=O)C2=C(CC(=O)[O-])OC=C2)CC1	REAL300004652111	0	44	0.0	-78.04	349.35	5.23	-72.81
COC1CC[NH+](CCNC(=O)C2=C(CC(=O)[O-])OC=C2C)CC1	REAL300004652112	0	47	0.0	-57.76	376.61	5.89	-51.87
COC1CC[NH+](CCNC(=O)C2=CC(C(=O)[O-])=CC=N2)CC1	REAL300004652113	0	43	0.0	-75.41	344.50	4.60	-70.81
COC1CC[NH+](CCNC(=O)CC2CCC(C(=O)[O-])CC2)CC1	REAL300004652114	0	53	0.0	-83.56	392.14	7.28	-76.28
COC1CC[NH+](CCNC(=O)C23CCC(C(=O)[O-])(CC2)C3)CC1	REAL300004652115	0	51	0.0	-87.02	381.45	6.74	-80.28
COC1CC[NH+](CCNC(=O)C23CCC(C(=O)[O-])(CC2)CC3)CC1	REAL300004652116	0	54	0.0	-81.29	390.41	7.21	-74.08
COC1CC[NH+](CCNC(=O)CC(C)(C)CC(=O)[O-])CC1	REAL300004652117	0	49	0.0	-76.49	356.49	5.78	-70.71
COC1CC[NH+](CCNC(=O)C2=CC=NC3=C(C(=O)[O-])C=NN32)CC1	REAL300004652118	0	46	0.0	-78.42	368.76	5.62	-72.80
COC1CC[NH+](CCNC(=O)C2=C(CC(=O)[O-])C3=CC=CC=C3N2)CC1	REAL300004652119	0	51	0.0	-83.80	399.05	7.02	-76.78
COC1CC[NH+](CCNC(=O)CC2CCCC3=CC=C(C(=O)[O-])C=C32)CC1	REAL300004652120	0	57	0.0	-75.88	425.81	9.21	-66.67
COC1CC[NH+](CCNC(=O)C2=C(C)OC(C(=O)[O-])=C2)CC1	REAL300004652121	0	44	0.0	-70.45	350.04	5.45	-65.00
COC1CC[NH+](CCNC(=O)C2=CC(C)=C(C(=O)[O-])O2)CC1	REAL300004652122	0	44	0.0	-65.77	351.25	5.29	-60.48
COC1CC[NH+](CCNC(=O)CN2C=C(C(=O)[O-])C=N2)CC1	REAL300004652123	0	44	0.0	-86.74	354.06	4.50	-82.24
COC1CC[NH+](CCNC(=O)C2=CC=C(C=CC(=O)[O-])O2)CC1	REAL300004652124	0	45	0.0	-69.73	366.45	5.90	-63.83
COC1CC[NH+](CCNC(=O)C2(C(=O)[O-])CC3(CCC3)C2)CC1	REAL300004652125	0	51	0.0	-54.16	378.49	7.06	-47.10
COC1CC[NH+](CCNC(=O)C2=CC=C(OCC(=O)[O-])C=C2)CC1	REAL300004652126	0	48	0.0	-79.10	378.33	6.63	-72.47
COC1CC[NH+](CCNC(=O)C2CC(C(=O)[O-])=NN2C2=CC=CC=C2)CC1	REAL300004652127	0	53	0.0	-85.90	415.46	6.90	-79.00
COC1CC[NH+](CCNC(=O)CCSCC(=O)[O-])CC1	REAL300004652128	0	44	0.0	-75.52	357.17	5.54	-69.98
COC1CC[NH+](CCNC(=O)C2=CC=C(C(=O)[O-])C=N2)CC1	REAL300004652129	0	43	0.0	-68.30	344.31	4.58	-63.72
COC1CC[NH+](CCNC(=O)C2=CC(C(=O)[O-])=NN2C)CC1	REAL300004652130	0	44	0.0	-76.45	349.34	3.97	-72.48
COC1CC[NH+](CCNC(=O)[C@H]2C[C@@H](C)[C@H](C(=O)[O-])O2)CC1	REAL300004652131	0	48	0.0	-83.71	369.25	5.83	-77.88
COC1CC[NH+](CCNC(=O)C(C)(C)CCC(=O)[O-])CC1	REAL300004652132	0	49	0.0	-81.78	365.30	5.91	-75.87
COC1CC[NH+](CCNC(=O)C2=CC=C(CC(=O)[O-])C=C2)CC1	REAL300004652133	0	47	0.0	-75.75	369.50	7.12	-68.63
COC1CC[NH+](CCNC(=O)C2=CC=C(C=CC(=O)[O-])C=C2)CC1	REAL300004652134	0	48	0.0	-80.97	379.40	7.64	-73.33
COC1CC[NH+](CCNC(=O)C=CC2=CC(C(=O)[O-])=CO2)CC1	REAL300004652135	0	45	0.0	-78.97	366.41	5.79	-73.18
COC1CC[NH+](CCNC(=O)C2=CC=CC=C2CCC(=O)[O-])CC1	REAL300004652136	0	50	0.0	-82.04	381.90	7.84	-74.20
COC1CC[NH+](CCNC(=O)COCC2=C(C(=O)[O-])N=CO2)CC1	REAL300004652137	0	47	0.0	-86.59	380.12	2.10	-84.49
COC1CC[NH+](CCNC(=O)C=CC2=CC=C(C(=O)[O-])O2)CC1	REAL300004652138	0	45	0.0	-74.26	367.94	6.16	-68.10
COC1CC[NH+](CCNC(=O)C2=CC=C(C)C(C(=O)[O-])=C2)CC1	REAL300004652139	0	47	0.0	-87.97	362.87	6.85	-81.12
COC1CC[NH+](CCNC(=O)C2=CN=CC(C(=O)[O-])=C2)CC1	REAL300004652140	0	43	0.0	-81.21	342.05	4.52	-76.69
COC1CC[NH+](CCNC(=O)C2=CC(C(=O)[O-])=CN=C2C)CC1	REAL300004652141	0	46	0.0	-64.73	358.35	5.18	-59.55
COC1CC[NH+](CCNC(=O)CN2C=CC(C(=O)[O-])=N2)CC1	REAL300004652142	0	44	0.0	-96.39	353.39	4.52	-91.87
COC1CC[NH+](CCNC(=O)CCCN2C=CC(C(=O)[O-])=N2)CC1	REAL300004652143	0	50	0.0	-96.57	396.57	5.85	-90.72
COC1CC[NH+](CCNC(=O)[C@H]2CC[C@@H](CCC(=O)[O-])O2)CC1	REAL300004652144	0	51	0.0	-85.72	390.53	6.23	-79.49
COC1CC[NH+](CCNC(=O)CC[C@@H]2C[C@H](C(=O)[O-])CO2)CC1	REAL300004652145	0	51	0.0	-77.94	390.14	5.16	-72.78
COC1CC[NH+](CCNC(=O)C2=C(C)C=C(C(=O)[O-])O2)CC1	REAL300004652146	0	44	0.0	-65.77	351.14	5.39	-60.38
COC1CC[NH+](CCNC(=O)[C@@H]2C3C=CC(CC3)[C@@H]2C(=O)[O-])CC1	REAL300004652147	0	52	0.0	-46.93	370.73	7.74	-39.19
COC1CC[NH+](CCNC(=O)[C@H]2CCCC[C@H]2C(=O)[O-])CC1	REAL300004652148	0	50	0.0	-77.59	363.35	6.89	-70.70
COC1CC[NH+](CCNC(=O)CN2CCCC(C(=O)[O-])C2)CC1	REAL300004652149	1	52	0.0	-75.83	386.07	4.36	-71.47
COC1CC[NH+](CCNC(=O)C2(C(=O)[O-])CC2C2=CC=CC=C2)CC1	REAL300004652150	0	51	0.0	-50.84	387.26	8.18	-42.66
COC1CC[NH+](CCNC(=O)C2=C(CC(=O)[O-])C3=CC=CC=C3N2)CC1	REAL300004652151	0	51	0.0	-83.80	399.05	7.02	-76.78
COC1CC[NH+](CCNC(=O)CN2C=C(C(=O)[O-])C3=CC=CC=C32)CC1	REAL300004652152	0	51	0.0	-97.79	405.34	8.47	-89.32
COC1CC[NH+](CCNC(=O)C2CC3(CC3C(=O)[O-])C2)CC1	REAL300004652153	0	48	0.0	-78.07	368.40	6.68	-71.39
COC1CC[NH+](CCNC(=O)[C@H]2C[C@]2(C(=O)[O-])C(C)C)CC1	REAL300004652154	0	50	0.0	-79.67	378.63	7.07	-72.60
COC1CC[NH+](CCNC(=O)C2=CC(C(=O)[O-])=CC=C2C)CC1	REAL300004652155	0	47	0.0	-65.45	362.92	6.99	-58.46
COC1CC[NH+](CCNC(=O)C2=C(C(=O)[O-])SC=C2)CC1	REAL300004652156	0	41	0.0	-82.72	334.69	6.25	-76.47
COC1CC[NH+](CCNC(=O)C2=CN=CC(C(=O)[O-])=C2C)CC1	REAL300004652157	0	46	0.0	-79.27	352.57	5.08	-74.19
COC1CC[NH+](CCNC(=O)C2=CC=C(C(=O)[O-])C=C2C)CC1	REAL300004652158	0	47	0.0	-79.71	362.92	6.99	-72.72
COC1CC[NH+](CCNC(=O)C2=CC=C(C(=O)[O-])C=C2Cl)CC1	REAL300004652159	0	44	0.0	-78.45	359.38	6.82	-71.63
COC1CC[NH+](CCNC(=O)C2CC3(CC(C(=O)[O-])C3)C2)CC1	REAL300004652160	0	51	0.0	-80.54	388.27	7.21	-73.33
COC1=CC(C(=O)[O-])=NC(C(=O)NCC[NH+]2CCC(OC)CC2)=C1	REAL300004652161	0	47	0.0	-61.32	374.75	3.91	-57.41
COC1CC[NH+](CCNC(=O)C2=CC=C(C(=O)[O-])N2C)CC1	REAL300004652162	0	45	0.0	-79.44	349.52	5.53	-73.91
COC1CC[NH+](CCNC(=O)C2=CC=C(CCC(=O)[O-])C=C2)CC1	REAL300004652163	0	50	0.0	-78.45	390.90	7.93	-70.52
COC1CC[NH+](CCNC(=O)C2=C(C(=O)[O-])C(C)=NN2)CC1	REAL300004652164	0	44	0.0	-79.44	342.46	4.13	-75.31
COC1CC[NH+](CCNC(=O)C2CC3(C2)C(C(=O)[O-])C3(F)F)CC1	REAL300004652165	0	48	0.0	-77.35	380.97	6.81	-70.54
COC1CC[NH+](CCNC(=O)C2=CSC(C(=O)[O-])=N2)CC1	REAL300004652166	0	40	0.0	-61.08	336.57	3.45	-57.63
COC1CC[NH+](CCNC(=O)C2=C(C)SC(C(=O)[O-])=C2)CC1	REAL300004652167	0	44	0.0	-66.88	356.16	6.15	-60.73
COC1CC[NH+](CCNC(=O)C2=CC3=C(SC(C(=O)[O-])=C3)S2)CC1	REAL300004652168	0	44	0.0	-80.26	376.71	6.89	-73.37
COC1=CC(C(=O)[O-])=C(Cl)C(C(=O)NCC[NH+]2CCC(OC)CC2)=C1	REAL300004652169	0	48	0.0	-81.83	384.61	5.99	-75.84
COC1CC[NH+](CCNC(=O)C2=C(F)C=CC(C(=O)[O-])=C2C)CC1	REAL300004652170	0	47	0.0	-68.35	370.81	6.60	-61.75
COC1CC[NH+](CCNC(=O)C2=CC3=C(C(=O)[O-])C=CC=C3S2)CC1	REAL300004652171	0	47	0.0	-86.17	382.07	7.59	-78.58
COC1CC[NH+](CCNC(=O)CCC2=CC=CN=C2C(=O)[O-])CC1	REAL300004652172	0	49	0.0	-76.72	380.91	5.81	-70.91
COC1CC[NH+](CCNC(=O)C23CC(C(=O)[O-])(C2)CO3)CC1	REAL300004652173	0	46	0.0	-71.45	357.15	3.94	-67.51
COC1CC[NH+](CCNC(=O)/C=C/C2=CC=C(C(=O)[O-])C=C2)CC1	REAL300004652174	0	48	0.0	-82.85	381.42	7.51	-75.34
COC1CC[NH+](CCNC(=O)C2(C(=O)[O-])CC3(CCC3)C2)CC1	REAL300004652175	0	51	0.0	-54.16	378.49	7.06	-47.10
COC1CC[NH+](CCNC(=O)C2=C(C(=O)[O-])C=NN2C)CC1	REAL300004652176	0	44	0.0	-72.99	352.87	3.73	-69.26
COC1CC[NH+](CCNC(=O)C2=CC3=C(N2)C(C(=O)[O-])=CS3)CC1	REAL300004652177	0	45	0.0	-68.29	372.07	5.33	-62.96
COC1CC[NH+](CCNC(=O)C2=CC3=C(C=C(C(=O)[O-])S3)N2)CC1	REAL300004652178	0	45	0.0	-81.23	372.24	5.46	-75.77
COC1CC[NH+](CCNC(=O)C2=CC3=C(N2)C(C(=O)[O-])=CO3)CC1	REAL300004652179	0	45	0.0	-70.54	363.41	4.47	-66.07
COC1CC[NH+](CCNC(=O)C2=CC=CC(C(=O)[O-])=C2C)CC1	REAL300004652180	0	47	0.0	-86.08	357.07	6.88	-79.20
COC1CC[NH+](CCNC(=O)C=CC2=CC=C(C(=O)[O-])N=C2)CC1	REAL300004652181	0	47	0.0	-84.30	377.61	5.77	-78.53
COC1CC[NH+](CCNC(=O)C2=CC(C(=O)[O-])=CS2)CC1	REAL300004652182	0	41	0.0	-83.17	340.12	5.32	-77.85
COC1CC[NH+](CCNC(=O)[C@@H]2[C@H]3CC[C@H](O3)[C@@H]2C(=O)[O-])CC1	REAL300004652183	0	49	0.0	-63.70	366.92	4.66	-59.04
COC1CC[NH+](CCNC(=O)C2=CC=CC3=C(C(=O)[O-])C=CC=C23)CC1	REAL300004652184	0	50	0.0	-86.91	382.91	8.38	-78.53
COC1CC[NH+](CCNC(=O)[C@@]2(C(C)C)C[C@H]2C(=O)[O-])CC1	REAL300004652185	0	50	0.0	-48.64	378.65	6.93	-41.71
COC1CC[NH+](CCNC(=O)CC2=CC=C(C(=O)[O-])C=C2C)CC1	REAL300004652186	0	50	0.0	-91.07	388.70	7.50	-83.57
COC1CC[NH+](CCNC(=O)CC2=CC(C(=O)[O-])=CS2)CC1	REAL300004652187	0	44	0.0	-86.02	363.54	6.17	-79.85
COC1CC[NH+](CCNC(=O)CC2=CC=C(C(=O)[O-])C(F)=C2)CC1	REAL300004652188	0	47	0.0	-92.57	376.56	7.07	-85.50
COC1CC[NH+](CCNC(=O)C2=C3CCCCC3=C(C(=O)[O-])S2)CC1	REAL300004652189	0	51	0.0	-71.55	395.89	7.85	-63.70
COC1CC[NH+](CCNC(=O)C23CCC(C(=O)[O-])(CC2)CC3)CC1	REAL300004652190	0	54	0.0	-81.29	390.41	7.21	-74.08
CC(C)OCC1=CC(NC(=O)C[N@@H+]2CCCC(C(=O)[O-])C2)=CC=C1O	REAL300004652268	0	51	0.0	-50.73	395.36	6.12	-44.61
CC(C)OCC1=CC(NC(=O)C[N@H+]2CCCC(C(=O)[O-])C2)=CC=C1O	REAL300004652268	1	51	0.0	-50.07	390.14	6.13	-43.94
CC1=CC=CC(C(NC(=O)C[N@@H+]2CCCC(C(=O)[O-])C2)C2=CC=CC=N2)=C1	REAL300004652388	0	52	0.0	-47.58	408.44	10.15	-37.43
CC1=CC=CC(C(NC(=O)C[N@H+]2CCCC(C(=O)[O-])C2)C2=CC=CC=N2)=C1	REAL300004652388	1	52	0.0	-47.20	402.98	10.17	-37.03
O=C([O-])C1CCC[N@@H+](CC(=O)NCC2(O)CCC3=CC=CC=C32)C1	REAL300004652503	0	48	0.0	-49.83	359.85	6.23	-43.60
O=C([O-])C1CCC[N@H+](CC(=O)NCC2(O)CCC3=CC=CC=C32)C1	REAL300004652503	1	48	0.0	-51.19	366.37	6.32	-44.87
CCCC(NC(=O)C[N@@H+]1CCCC(C(=O)[O-])C1)C(O)C1=CC=CC=C1	REAL300004652741	0	53	0.0	-48.52	391.77	7.14	-41.38
CCCC(NC(=O)C[N@H+]1CCCC(C(=O)[O-])C1)C(O)C1=CC=CC=C1	REAL300004652741	1	53	0.0	-49.22	393.59	7.24	-41.98
NS(=O)(=O)CCCCNC(=O)C[N@@H+]1CCCC(C(=O)[O-])C1	REAL300004652849	0	44	0.0	-61.05	350.46	0.93	-60.12
NS(=O)(=O)CCCCNC(=O)C[N@H+]1CCCC(C(=O)[O-])C1	REAL300004652849	1	44	0.0	-60.95	356.66	0.95	-60.00
C[N@H+]1CC2=CC=CC=C2C(NC(=O)C2=CC=C(C(=O)[O-])C=C2)C1	REAL300004652891	1	41	0.0	-83.34	327.17	8.72	-74.62
C[N@@H+]1CC2=CC=CC=C2C(NC(=O)C2=CC=C(C(=O)[O-])C=C2)C1	REAL300004652891	1	41	0.0	-83.33	327.23	8.73	-74.60
C[N@H+]1CC2=CC=CC=C2C(NC(=O)C2=CC=CC(OCC(=O)[O-])=C2)C1	REAL300004652892	1	45	0.0	-90.09	358.29	9.00	-81.09
C[N@@H+]1CC2=CC=CC=C2C(NC(=O)C2=CC=CC(OCC(=O)[O-])=C2)C1	REAL300004652892	1	45	0.0	-93.01	357.79	9.24	-83.77
C[N@H+]1CC2=CC=CC=C2C(NC(=O)C2=CC=CC(C(=O)[O-])=C2)C1	REAL300004652893	1	41	0.0	-96.77	326.78	8.96	-87.81
C[N@@H+]1CC2=CC=CC=C2C(NC(=O)C2=CC=CC(C(=O)[O-])=C2)C1	REAL300004652893	1	41	0.0	-96.88	326.71	8.96	-87.92
C[N@H+]1CC2=CC=CC=C2C(NC(=O)C2=CC=CC(C(=O)[O-])=N2)C1	REAL300004652895	1	40	0.0	-60.36	324.89	7.25	-53.11
C[N@@H+]1CC2=CC=CC=C2C(NC(=O)C2=CC=CC(C(=O)[O-])=N2)C1	REAL300004652895	1	40	0.0	-60.35	324.81	7.25	-53.10
CC(SC1=CC=CC=C1C(=O)NC1C[N@H+](C)CC2=CC=CC=C21)C(=O)[O-]	REAL300004652896	1	48	0.0	-95.36	380.07	10.73	-84.63
CC(SC1=CC=CC=C1C(=O)NC1C[N@@H+](C)CC2=CC=CC=C21)C(=O)[O-]	REAL300004652896	1	48	0.0	-95.76	380.14	10.73	-85.03
CCOC1=CC(C(=O)NC2C[N@H+](C)CC3=CC=CC=C32)=CC=C1OCC(=O)[O-]	REAL300004652897	1	52	0.0	-88.65	408.77	9.92	-78.73
CCOC1=CC(C(=O)NC2C[N@@H+](C)CC3=CC=CC=C32)=CC=C1OCC(=O)[O-]	REAL300004652897	1	52	0.0	-88.07	409.21	9.66	-78.41
C[N@H+]1CC2=CC=CC=C2C(NC(=O)CCC2=CC=C(C(=O)[O-])C=C2)C1	REAL300004652898	1	47	0.0	-86.03	372.81	10.45	-75.58
C[N@@H+]1CC2=CC=CC=C2C(NC(=O)CCC2=CC=C(C(=O)[O-])C=C2)C1	REAL300004652898	1	47	0.0	-86.04	373.27	10.21	-75.83
C[N@H+]1CC2=CC=CC=C2C(NC(=O)C2=CC=NC(C(=O)[O-])=C2)C1	REAL300004652899	1	40	0.0	-98.99	322.86	7.21	-91.78
C[N@@H+]1CC2=CC=CC=C2C(NC(=O)C2=CC=NC(C(=O)[O-])=C2)C1	REAL300004652899	1	40	0.0	-99.00	322.79	7.21	-91.79
C[N@H+]1CC2=CC=CC=C2C(NC(=O)C=CC2=CC=C(C(=O)[O-])C=C2)C1	REAL300004652900	1	45	0.0	-86.91	361.29	10.16	-76.75
C[N@@H+]1CC2=CC=CC=C2C(NC(=O)C=CC2=CC=C(C(=O)[O-])C=C2)C1	REAL300004652900	1	45	0.0	-86.87	361.30	10.16	-76.71
C[N@H+]1CC2=CC=CC=C2C(NC(=O)C2=CC(C(=O)[O-])=CC([N+](=O)[O-])=C2)C1	REAL300004652901	1	43	0.0	-69.31	355.30	9.38	-59.93
C[N@@H+]1CC2=CC=CC=C2C(NC(=O)C2=CC(C(=O)[O-])=CC([N+](=O)[O-])=C2)C1	REAL300004652901	1	43	0.0	-65.20	354.86	9.63	-55.57
C[N@H+]1CC2=CC=CC=C2C(NC(=O)C2=CC(C(=O)[O-])=CC([N+](=O)[O-])=C2)C1	REAL300004652902	1	43	0.0	-69.31	355.30	9.38	-59.93
C[N@@H+]1CC2=CC=CC=C2C(NC(=O)C2=CC(C(=O)[O-])=CC([N+](=O)[O-])=C2)C1	REAL300004652902	1	43	0.0	-65.20	354.86	9.63	-55.57
CC1=C(C(=O)[O-])C=NN1C1=CC=C(C(=O)NC2C[N@@H+](C)CC3=CC=CC=C32)C=C1	REAL300004652903	1	51	0.0	-88.52	402.13	10.26	-78.26
CC1=C(C(=O)[O-])C=NN1C1=CC=C(C(=O)NC2C[N@H+](C)CC3=CC=CC=C32)C=C1	REAL300004652903	1	51	0.0	-87.47	403.88	10.30	-77.17
C[N@H+]1CC2=CC=CC=C2C(NC(=O)C2=CC(C(=O)[O-])=NN2C2=CC=CC=C2)C1	REAL300004652904	1	48	0.0	-78.94	386.68	10.03	-68.91
C[N@@H+]1CC2=CC=CC=C2C(NC(=O)C2=CC(C(=O)[O-])=NN2C2=CC=CC=C2)C1	REAL300004652904	1	48	0.0	-80.05	385.97	10.03	-70.02
C[N@H+]1CC2=CC=CC=C2C(NC(=O)C2=CC=C(C(=O)[O-])O2)C1	REAL300004652905	1	38	0.0	-65.17	313.20	7.37	-57.80
C[N@@H+]1CC2=CC=CC=C2C(NC(=O)C2=CC=C(C(=O)[O-])O2)C1	REAL300004652905	1	38	0.0	-65.22	313.13	7.37	-57.85
C[N@H+]1CC2=CC=CC=C2C(NC(=O)CCC2=CC=CC=C2C(=O)[O-])C1	REAL300004652906	1	47	0.0	-74.65	364.27	10.19	-64.46
C[N@@H+]1CC2=CC=CC=C2C(NC(=O)CCC2=CC=CC=C2C(=O)[O-])C1	REAL300004652906	1	47	0.0	-74.33	364.67	9.94	-64.39
CC1=CC(C(=O)NC2C[N@@H+](C)CC3=CC=CC=C32)=CC(C)=C1OCC(=O)[O-]	REAL300004652907	1	51	0.0	-86.11	401.92	10.80	-75.31
CC1=CC(C(=O)NC2C[N@H+](C)CC3=CC=CC=C32)=CC(C)=C1OCC(=O)[O-]	REAL300004652907	1	51	0.0	-85.19	400.01	10.44	-74.75
C[N@H+]1CC2=CC=CC=C2C(NC(=O)CC2=CC=CC(C(=O)[O-])=C2)C1	REAL300004652908	1	44	0.0	-96.18	351.44	9.63	-86.55
C[N@@H+]1CC2=CC=CC=C2C(NC(=O)CC2=CC=CC(C(=O)[O-])=C2)C1	REAL300004652908	1	44	0.0	-87.53	351.88	9.38	-78.15
C[N@H+]1CC2=CC=CC=C2C(NC(=O)C2CCCC(C(=O)[O-])C2)C1	REAL300004652909	1	47	0.0	-95.76	345.85	9.03	-86.73
C[N@@H+]1CC2=CC=CC=C2C(NC(=O)C2CCCC(C(=O)[O-])C2)C1	REAL300004652909	1	47	0.0	-96.54	346.31	9.04	-87.50
C[N@H+]1CC2=CC=CC=C2C(NC(=O)C2=CC=C(C(=O)[O-])N=C2)C1	REAL300004652910	1	40	0.0	-83.12	323.04	6.93	-76.19
C[N@@H+]1CC2=CC=CC=C2C(NC(=O)C2=CC=C(C(=O)[O-])N=C2)C1	REAL300004652910	1	40	0.0	-81.87	322.58	7.19	-74.68
C[N@H+]1CC2=CC=CC=C2C(NC(=O)C2=CC=C(C(=O)[O-])C=N2)C1	REAL300004652911	1	40	0.0	-72.99	324.55	6.98	-66.01
C[N@@H+]1CC2=CC=CC=C2C(NC(=O)C2=CC=C(C(=O)[O-])C=N2)C1	REAL300004652911	1	40	0.0	-69.86	324.18	7.24	-62.62
C[N@H+]1CC2=CC=CC=C2C(NC(=O)CC(C)(C)CC(=O)[O-])C1	REAL300004652912	1	46	0.0	-81.24	336.30	8.12	-73.12
C[N@@H+]1CC2=CC=CC=C2C(NC(=O)CC(C)(C)CC(=O)[O-])C1	REAL300004652912	1	46	0.0	-81.24	336.38	8.14	-73.10
C[N@H+]1CC2=CC=CC=C2C(NC(=O)C2=CC=C(C(=O)[O-])C=C2F)C1	REAL300004652913	1	41	0.0	-84.91	331.30	9.03	-75.88
C[N@@H+]1CC2=CC=CC=C2C(NC(=O)C2=CC=C(C(=O)[O-])C=C2F)C1	REAL300004652913	1	41	0.0	-84.93	331.23	9.03	-75.90
C[N@H+]1CC2=CC=CC=C2C(NC(=O)C2=CN=C(C(=O)[O-])C=N2)C1	REAL300004652914	1	39	0.0	-75.78	320.13	5.12	-70.66
C[N@@H+]1CC2=CC=CC=C2C(NC(=O)C2=CN=C(C(=O)[O-])C=N2)C1	REAL300004652914	1	39	0.0	-75.72	320.18	5.12	-70.60
C[N@H+]1CC2=CC=CC=C2C(NC(=O)[C@H]2CC[C@H](C(=O)[O-])CC2)C1	REAL300004652915	1	47	0.0	-81.54	351.60	9.17	-72.37
C[N@@H+]1CC2=CC=CC=C2C(NC(=O)[C@H]2CC[C@H](C(=O)[O-])CC2)C1	REAL300004652915	1	47	0.0	-81.29	351.55	9.17	-72.12
C[N@H+]1CC2=CC=CC=C2C(NC(=O)C2CCC(C(=O)[O-])CC2)C1	REAL300004652916	1	47	0.0	-94.13	340.61	8.61	-85.52
C[N@@H+]1CC2=CC=CC=C2C(NC(=O)C2CCC(C(=O)[O-])CC2)C1	REAL300004652916	1	47	0.0	-80.03	345.51	8.76	-71.27
C[N@H+]1CC2=CC=CC=C2C(NC(=O)CC2=CC=C(C(=O)[O-])C=C2)C1	REAL300004652917	1	44	0.0	-93.34	351.84	9.38	-83.96
C[N@@H+]1CC2=CC=CC=C2C(NC(=O)CC2=CC=C(C(=O)[O-])C=C2)C1	REAL300004652917	1	44	0.0	-93.32	351.86	9.39	-83.93
C[N@H+]1CC2=CC=CC=C2C(NC(=O)CN2C=C(C(=O)[O-])N=N2)C1	REAL300004652918	1	40	0.0	-95.12	328.99	5.36	-89.76
C[N@@H+]1CC2=CC=CC=C2C(NC(=O)CN2C=C(C(=O)[O-])N=N2)C1	REAL300004652918	1	40	0.0	-95.55	329.04	5.37	-90.18
CC1=NC(C(=O)NC2C[N@@H+](C)CC3=CC=CC=C32)=CC=C1C(=O)[O-]	REAL300004652919	1	43	0.0	-73.07	340.85	7.50	-65.57
CC1=NC(C(=O)NC2C[N@H+](C)CC3=CC=CC=C32)=CC=C1C(=O)[O-]	REAL300004652919	1	43	0.0	-73.16	340.85	7.49	-65.67
C[N@H+]1CC2=CC=CC=C2C(NC(=O)C2=CC(Br)=CC(C(=O)[O-])=C2)C1	REAL300004652920	1	41	0.0	-88.09	348.00	9.57	-78.52
C[N@@H+]1CC2=CC=CC=C2C(NC(=O)C2=CC(Br)=CC(C(=O)[O-])=C2)C1	REAL300004652920	1	41	0.0	-88.08	347.98	9.57	-78.51
C[N@H+]1CC2=CC=CC=C2C(NC(=O)C2=CC=C(C(=O)[O-])C=C2)C1	REAL300004652921	1	41	0.0	-83.34	327.17	8.72	-74.62
C[N@@H+]1CC2=CC=CC=C2C(NC(=O)C2=CC=C(C(=O)[O-])C=C2)C1	REAL300004652921	1	41	0.0	-83.33	327.23	8.73	-74.60
C[N@H+]1CC2=CC=CC=C2C(NC(=O)[C@H]2CC[C@@H](C(=O)[O-])C2)C1	REAL300004652922	1	44	0.0	-87.25	335.62	8.27	-78.98
C[N@@H+]1CC2=CC=CC=C2C(NC(=O)[C@H]2CC[C@@H](C(=O)[O-])C2)C1	REAL300004652922	1	44	0.0	-89.80	334.53	8.25	-81.55
C[N@H+]1CC2=CC=CC=C2C(NC(=O)C2=CC=CC(CC(=O)[O-])=C2)C1	REAL300004652923	1	44	0.0	-85.39	349.32	9.49	-75.90
C[N@@H+]1CC2=CC=CC=C2C(NC(=O)C2=CC=CC(CC(=O)[O-])=C2)C1	REAL300004652923	1	44	0.0	-89.93	348.90	9.73	-80.20
C[N@H+]1CC2=CC=CC=C2C(NC(=O)C2=CC=CC=C2C2=CC=CC=C2C(=O)[O-])C1	REAL300004652924	1	51	0.0	-78.48	392.86	12.31	-66.17
C[N@@H+]1CC2=CC=CC=C2C(NC(=O)C2=CC=CC=C2C2=CC=CC=C2C(=O)[O-])C1	REAL300004652924	1	51	0.0	-85.10	392.77	12.31	-72.79
C[N@H+]1CC2=CC=CC=C2C(NC(=O)C2=C(CC(=O)[O-])OC=C2)C1	REAL300004652925	1	41	0.0	-86.01	329.23	7.89	-78.12
C[N@@H+]1CC2=CC=CC=C2C(NC(=O)C2=C(CC(=O)[O-])OC=C2)C1	REAL300004652925	1	41	0.0	-91.02	329.16	7.89	-83.13
CC1=COC(CC(=O)[O-])=C1C(=O)NC1C[N@@H+](C)CC2=CC=CC=C21	REAL300004652926	1	44	0.0	-79.86	356.18	8.23	-71.63
CC1=COC(CC(=O)[O-])=C1C(=O)NC1C[N@H+](C)CC2=CC=CC=C21	REAL300004652926	1	44	0.0	-59.36	356.00	8.51	-50.85
C[N@H+]1CC2=CC=CC=C2C(NC(=O)C2=CC(C(=O)[O-])=CC=N2)C1	REAL300004652927	1	40	0.0	-81.39	324.71	6.99	-74.40
C[N@@H+]1CC2=CC=CC=C2C(NC(=O)C2=CC(C(=O)[O-])=CC=N2)C1	REAL300004652927	1	40	0.0	-81.32	324.80	7.00	-74.32
C[N@H+]1CC2=CC=CC=C2C(NC(=O)C23CC(C(=O)[O-])(C2)C3)C1	REAL300004652928	1	42	0.0	-81.00	330.60	8.25	-72.75
C[N@@H+]1CC2=CC=CC=C2C(NC(=O)C23CC(C(=O)[O-])(C2)C3)C1	REAL300004652928	1	42	0.0	-80.37	330.22	8.54	-71.83
C[N@H+]1CC2=CC=CC=C2C(NC(=O)CC2CCC(C(=O)[O-])CC2)C1	REAL300004652929	1	50	0.0	-77.42	363.20	9.64	-67.78
C[N@@H+]1CC2=CC=CC=C2C(NC(=O)CC2CCC(C(=O)[O-])CC2)C1	REAL300004652929	1	50	0.0	-77.07	364.87	9.45	-67.62
C[N@H+]1CC2=CC=CC=C2C(NC(=O)C23CCC(C(=O)[O-])(CC2)C3)C1	REAL300004652930	1	48	0.0	-91.31	361.26	9.09	-82.22
C[N@@H+]1CC2=CC=CC=C2C(NC(=O)C23CCC(C(=O)[O-])(CC2)C3)C1	REAL300004652930	1	48	0.0	-91.14	361.24	9.09	-82.05
C[N@H+]1CC2=CC=CC=C2C(NC(=O)C23CCC(C(=O)[O-])(CC2)CC3)C1	REAL300004652931	1	51	0.0	-85.13	370.37	9.88	-75.25
C[N@@H+]1CC2=CC=CC=C2C(NC(=O)C23CCC(C(=O)[O-])(CC2)CC3)C1	REAL300004652931	1	51	0.0	-85.15	370.38	9.87	-75.28
C[N@H+]1CC2=CC=CC=C2C(NC(=O)CC(C)(C)CC(=O)[O-])C1	REAL300004652932	1	46	0.0	-81.24	336.30	8.12	-73.12
C[N@@H+]1CC2=CC=CC=C2C(NC(=O)CC(C)(C)CC(=O)[O-])C1	REAL300004652932	1	46	0.0	-81.24	336.38	8.14	-73.10
C[N@H+]1CC2=CC=CC=C2C(NC(=O)C2=CC=NC3=C(C(=O)[O-])C=NN32)C1	REAL300004652933	1	43	0.0	-76.91	348.61	8.28	-68.63
C[N@@H+]1CC2=CC=CC=C2C(NC(=O)C2=CC=NC3=C(C(=O)[O-])C=NN32)C1	REAL300004652933	1	43	0.0	-76.88	348.54	8.28	-68.60
C[N@H+]1CC2=CC=CC=C2C(NC(=O)C2=C(CC(=O)[O-])C3=CC=CC=C3N2)C1	REAL300004652934	1	48	0.0	-91.82	378.92	9.68	-82.14
C[N@@H+]1CC2=CC=CC=C2C(NC(=O)C2=C(CC(=O)[O-])C3=CC=CC=C3N2)C1	REAL300004652934	1	48	0.0	-91.83	378.85	9.68	-82.15
C[N@H+]1CC2=CC=CC=C2C(NC(=O)C2=NOC(C(=O)[O-])=C2)C1	REAL300004652935	1	37	0.0	-72.08	308.01	6.28	-65.80
C[N@@H+]1CC2=CC=CC=C2C(NC(=O)C2=NOC(C(=O)[O-])=C2)C1	REAL300004652935	1	37	0.0	-72.04	308.07	6.29	-65.75
C[N@H+]1CC2=CC=CC=C2C(NC(=O)C2(C(=O)[O-])CCCC2)C1	REAL300004652936	1	44	0.0	-61.19	330.45	8.34	-52.85
C[N@@H+]1CC2=CC=CC=C2C(NC(=O)C2(C(=O)[O-])CCCC2)C1	REAL300004652936	1	44	0.0	-58.58	330.83	8.64	-49.94
C[N@H+]1CC2=CC=CC=C2C(NC(=O)CC2CCCC3=CC=C(C(=O)[O-])C=C32)C1	REAL300004652937	1	54	0.0	-77.85	406.14	11.58	-66.27
C[N@@H+]1CC2=CC=CC=C2C(NC(=O)CC2CCCC3=CC=C(C(=O)[O-])C=C32)C1	REAL300004652937	1	54	0.0	-82.38	408.33	11.75	-70.63
CC1=C(C(=O)NC2C[N@@H+](C)CC3=CC=CC=C32)C=C(C(=O)[O-])O1	REAL300004652938	1	41	0.0	-71.24	329.90	8.12	-63.12
CC1=C(C(=O)NC2C[N@H+](C)CC3=CC=CC=C32)C=C(C(=O)[O-])O1	REAL300004652938	1	41	0.0	-75.04	330.28	7.85	-67.19
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C[N@@H+]1CC2=CC=CC=C2C(NC(=O)CN2C=C(C(=O)[O-])C=N2)C1	REAL300004652940	1	41	0.0	-91.16	333.92	6.86	-84.30
C[N@H+]1CC2=CC=CC=C2C(NC(=O)C2=CC=C(C=CC(=O)[O-])O2)C1	REAL300004652941	1	42	0.0	-73.70	346.69	8.30	-65.40
C[N@@H+]1CC2=CC=CC=C2C(NC(=O)C2=CC=C(C=CC(=O)[O-])O2)C1	REAL300004652941	1	42	0.0	-69.12	346.32	8.55	-60.57
C[N@H+]1CC2=CC=CC=C2C(NC(=O)C2(C(=O)[O-])CC3(CCC3)C2)C1	REAL300004652942	1	48	0.0	-65.14	356.75	9.47	-55.67
C[N@@H+]1CC2=CC=CC=C2C(NC(=O)C2(C(=O)[O-])CC3(CCC3)C2)C1	REAL300004652942	1	48	0.0	-66.87	358.38	9.42	-57.45
C[N@H+]1CC2=CC=CC=C2C(NC(=O)C2=CC=C(OCC(=O)[O-])C=C2)C1	REAL300004652943	1	45	0.0	-82.54	358.17	8.99	-73.55
C[N@@H+]1CC2=CC=CC=C2C(NC(=O)C2=CC=C(OCC(=O)[O-])C=C2)C1	REAL300004652943	1	45	0.0	-82.52	358.24	8.99	-73.53
C[N@H+]1CC2=CC=CC=C2C(NC(=O)C2CC(C(=O)[O-])=NN2C2=CC=CC=C2)C1	REAL300004652944	1	50	0.0	-95.20	395.09	9.54	-85.66
C[N@@H+]1CC2=CC=CC=C2C(NC(=O)C2CC(C(=O)[O-])=NN2C2=CC=CC=C2)C1	REAL300004652944	1	50	0.0	-95.95	394.98	9.28	-86.67
C[N@H+]1CC2=CC=CC=C2C(NC(=O)CCSCC(=O)[O-])C1	REAL300004652945	1	41	0.0	-79.87	336.60	8.16	-71.71
C[N@@H+]1CC2=CC=CC=C2C(NC(=O)CCSCC(=O)[O-])C1	REAL300004652945	1	41	0.0	-79.59	337.04	7.90	-71.69
C[N@H+]1CC2=CC=CC=C2C(NC(=O)C2=CC=C(C(=O)[O-])C=N2)C1	REAL300004652946	1	40	0.0	-72.99	324.55	6.98	-66.01
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C[C@@H]1C[C@H](C(=O)NC2C[N@@H+](C)CC3=CC=CC=C32)O[C@H]1C(=O)[O-]	REAL300004652948	1	45	0.0	-89.12	349.06	8.39	-80.73
C[N@H+]1CC2=CC=CC=C2C(NC(=O)C(C)(C)CCC(=O)[O-])C1	REAL300004652949	1	46	0.0	-87.04	345.13	8.26	-78.78
C[N@@H+]1CC2=CC=CC=C2C(NC(=O)C(C)(C)CCC(=O)[O-])C1	REAL300004652949	1	46	0.0	-87.01	345.18	8.26	-78.75
C[N@H+]1CC2=CC=CC=C2C(NC(=O)C2=CC=C(CC(=O)[O-])C=C2)C1	REAL300004652950	1	44	0.0	-81.39	349.36	9.48	-71.91
C[N@@H+]1CC2=CC=CC=C2C(NC(=O)C2=CC=C(CC(=O)[O-])C=C2)C1	REAL300004652950	1	44	0.0	-78.95	349.42	9.47	-69.48
C[N@H+]1CC2=CC=CC=C2C(NC(=O)C2=CC=C(C=CC(=O)[O-])C=C2)C1	REAL300004652951	1	45	0.0	-84.20	359.25	10.01	-74.19
C[N@@H+]1CC2=CC=CC=C2C(NC(=O)C2=CC=C(C=CC(=O)[O-])C=C2)C1	REAL300004652951	1	45	0.0	-84.21	359.31	10.01	-74.20
C[N@H+]1CC2=CC=CC=C2C(NC(=O)C=CC2=CC(C(=O)[O-])=CO2)C1	REAL300004652952	1	42	0.0	-82.91	346.27	8.16	-74.75
C[N@@H+]1CC2=CC=CC=C2C(NC(=O)C=CC2=CC(C(=O)[O-])=CO2)C1	REAL300004652952	1	42	0.0	-82.86	346.29	8.16	-74.70
C[N@H+]1CC2=CC=CC=C2C(NC(=O)C2=CC=CC=C2CCC(=O)[O-])C1	REAL300004652953	1	47	0.0	-97.56	361.46	10.47	-87.09
C[N@@H+]1CC2=CC=CC=C2C(NC(=O)C2=CC=CC=C2CCC(=O)[O-])C1	REAL300004652953	1	47	0.0	-96.23	361.67	10.51	-85.72
C[N@H+]1CC2=CC=CC=C2C(NC(=O)COCC2=C(C(=O)[O-])N=CO2)C1	REAL300004652954	1	44	0.0	-95.54	359.93	4.37	-91.17
C[N@@H+]1CC2=CC=CC=C2C(NC(=O)COCC2=C(C(=O)[O-])N=CO2)C1	REAL300004652954	1	44	0.0	-89.25	360.01	4.38	-84.87
C[N@H+]1CC2=CC=CC=C2C(NC(=O)C=CC2=CC=C(C(=O)[O-])O2)C1	REAL300004652955	1	42	0.0	-78.39	347.81	8.52	-69.87
C[N@@H+]1CC2=CC=CC=C2C(NC(=O)C=CC2=CC=C(C(=O)[O-])O2)C1	REAL300004652955	1	42	0.0	-78.40	347.82	8.52	-69.88
C[N@H+]1CC2=CC=CC=C2C(NC(=O)[C@H]2CC[C@@H](C(=O)[O-])C2)C1	REAL300004652956	1	44	0.0	-87.25	335.62	8.27	-78.98
C[N@@H+]1CC2=CC=CC=C2C(NC(=O)[C@H]2CC[C@@H](C(=O)[O-])C2)C1	REAL300004652956	1	44	0.0	-89.80	334.53	8.25	-81.55
CC1=CC=C(C(=O)NC2C[N@@H+](C)CC3=CC=CC=C32)C=C1C(=O)[O-]	REAL300004652957	1	44	0.0	-97.99	346.82	9.59	-88.40
CC1=CC=C(C(=O)NC2C[N@H+](C)CC3=CC=CC=C32)C=C1C(=O)[O-]	REAL300004652957	1	44	0.0	-97.81	346.78	9.60	-88.21
C[N@H+]1CC2=CC=CC=C2C(NC(=O)C2=CN=CC(C(=O)[O-])=C2)C1	REAL300004652958	1	40	0.0	-85.75	322.36	6.91	-78.84
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C[N@H+]1CC2=CC=CC=C2C(NC(=O)CN2C=CC(C(=O)[O-])=N2)C1	REAL300004652960	1	41	0.0	-98.99	333.25	6.87	-92.12
C[N@@H+]1CC2=CC=CC=C2C(NC(=O)CN2C=CC(C(=O)[O-])=N2)C1	REAL300004652960	1	41	0.0	-105.22	333.30	6.88	-98.34
C[N@H+]1CC2=CC=CC=C2C(NC(=O)CCCN2C=CC(C(=O)[O-])=N2)C1	REAL300004652961	1	47	0.0	-105.32	376.42	8.50	-96.82
C[N@@H+]1CC2=CC=CC=C2C(NC(=O)CCCN2C=CC(C(=O)[O-])=N2)C1	REAL300004652961	1	47	0.0	-102.33	376.89	8.26	-94.07
C[N@H+]1CC2=CC=CC=C2C(NC(=O)[C@H]2CC[C@@H](CCC(=O)[O-])O2)C1	REAL300004652962	1	48	0.0	-93.21	370.64	8.84	-84.37
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C[N@H+]1CC2=CC=CC=C2C(NC(=O)CC[C@@H]2C[C@H](C(=O)[O-])CO2)C1	REAL300004652963	1	48	0.0	-84.25	369.62	7.78	-76.47
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C[N@H+]1CC2=CC=CC=C2C(NC(=O)[C@H]2CCCC[C@H]2C(=O)[O-])C1	REAL300004652966	1	47	0.0	-87.24	337.78	9.26	-77.98
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C[N@H+]1CC2=CC=CC=C2C(NC(=O)CN2C=C(C(=O)[O-])C3=CC=CC=C32)C1	REAL300004652970	1	48	0.0	-106.98	384.77	11.09	-95.89
C[N@@H+]1CC2=CC=CC=C2C(NC(=O)CN2C=C(C(=O)[O-])C3=CC=CC=C32)C1	REAL300004652970	1	48	0.0	-104.51	385.23	10.84	-93.67
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C[N@H+]1CC2=CC=CC=C2C(NC(=O)C2CC(C)(C(=O)[O-])C2)C1	REAL300004652974	1	44	0.0	-72.68	335.86	8.38	-64.30
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C[N@H+]1CC2=CC=CC=C2C(NC(=O)C2=C(C(=O)[O-])SC=C2)C1	REAL300004652975	1	38	0.0	-93.73	314.26	8.82	-84.91
C[N@@H+]1CC2=CC=CC=C2C(NC(=O)C2=C(C(=O)[O-])SC=C2)C1	REAL300004652975	1	38	0.0	-93.98	314.59	8.80	-85.18
C[N@H+]1CC2=CC=CC=C2C(NC(=O)C2=CC(C(=O)[O-])=NN2)C1	REAL300004652976	1	38	0.0	-88.10	310.62	5.40	-82.70
C[N@@H+]1CC2=CC=CC=C2C(NC(=O)C2=CC(C(=O)[O-])=NN2)C1	REAL300004652976	1	38	0.0	-88.12	310.57	5.40	-82.72
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C[N@@H+]1CC2=CC=CC=C2C(NC(=O)C2CC3(CC(C(=O)[O-])C3)C2)C1	REAL300004652980	1	48	0.0	-85.43	367.65	9.82	-75.61
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C[N@H+]1CC2=CC=CC=C2C(NC(=O)C2=CC=C(CCC(=O)[O-])C=C2)C1	REAL300004652984	1	47	0.0	-82.18	370.75	10.28	-71.90
C[N@@H+]1CC2=CC=CC=C2C(NC(=O)C2=CC=C(CCC(=O)[O-])C=C2)C1	REAL300004652984	1	47	0.0	-81.60	370.81	10.27	-71.33
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C[N@H+]1CC2=CC=CC=C2C(NC(=O)C2CC3(C2)C(C(=O)[O-])C3(F)F)C1	REAL300004652987	1	45	0.0	-69.90	360.84	9.18	-60.72
C[N@@H+]1CC2=CC=CC=C2C(NC(=O)C2CC3(C2)C(C(=O)[O-])C3(F)F)C1	REAL300004652987	1	45	0.0	-68.40	360.88	9.18	-59.22
C[N@H+]1CC2=CC=CC=C2C(NC(=O)C2=CSC(C(=O)[O-])=N2)C1	REAL300004652988	1	37	0.0	-66.71	316.85	5.85	-60.86
C[N@@H+]1CC2=CC=CC=C2C(NC(=O)C2=CSC(C(=O)[O-])=N2)C1	REAL300004652988	1	37	0.0	-66.71	316.87	5.85	-60.86
CC1=C(C(=O)NC2C[N@@H+](C)CC3=CC=CC=C32)C=C(C(=O)[O-])S1	REAL300004652989	1	41	0.0	-66.64	337.17	8.83	-57.81
CC1=C(C(=O)NC2C[N@H+](C)CC3=CC=CC=C32)C=C(C(=O)[O-])S1	REAL300004652989	1	41	0.0	-66.82	335.97	8.81	-58.01
COC1=CC(C(=O)[O-])=C(Cl)C(C(=O)NC2C[N@H+](C)CC3=CC=CC=C32)=C1	REAL300004652991	1	45	0.0	-86.66	364.88	8.38	-78.28
COC1=CC(C(=O)[O-])=C(Cl)C(C(=O)NC2C[N@@H+](C)CC3=CC=CC=C32)=C1	REAL300004652991	1	45	0.0	-88.41	364.42	8.64	-79.77
CC1=C(C(=O)[O-])C=CC(F)=C1C(=O)NC1C[N@@H+](C)CC2=CC=CC=C21	REAL300004652992	1	44	0.0	-75.05	355.25	9.12	-65.93
CC1=C(C(=O)[O-])C=CC(F)=C1C(=O)NC1C[N@H+](C)CC2=CC=CC=C21	REAL300004652992	1	44	0.0	-72.09	350.63	9.26	-62.83
C[N@H+]1CC2=CC=CC=C2C(NC(=O)CCC2=CC=CN=C2C(=O)[O-])C1	REAL300004652994	1	46	0.0	-84.89	360.31	8.43	-76.46
C[N@@H+]1CC2=CC=CC=C2C(NC(=O)CCC2=CC=CN=C2C(=O)[O-])C1	REAL300004652994	1	46	0.0	-88.95	360.83	8.17	-80.78
C[N@H+]1CC2=CC=CC=C2C(NC(=O)C23CC(C(=O)[O-])(C2)CO3)C1	REAL300004652995	1	43	0.0	-76.54	337.08	6.28	-70.26
C[N@@H+]1CC2=CC=CC=C2C(NC(=O)C23CC(C(=O)[O-])(C2)CO3)C1	REAL300004652995	1	43	0.0	-75.13	336.85	6.54	-68.59
C[N@H+]1CC2=CC=CC=C2C(NC(=O)/C=C/C2=CC=C(C(=O)[O-])C=C2)C1	REAL300004652996	1	45	0.0	-86.90	361.27	10.16	-76.74
C[N@@H+]1CC2=CC=CC=C2C(NC(=O)/C=C/C2=CC=C(C(=O)[O-])C=C2)C1	REAL300004652996	1	45	0.0	-86.87	361.21	10.16	-76.71
C[N@H+]1CC2=CC=CC=C2C(NC(=O)C2(C(=O)[O-])CC3(CCC3)C2)C1	REAL300004652997	1	48	0.0	-65.14	356.75	9.47	-55.67
C[N@@H+]1CC2=CC=CC=C2C(NC(=O)C2(C(=O)[O-])CC3(CCC3)C2)C1	REAL300004652997	1	48	0.0	-66.87	358.38	9.42	-57.45
CN1N=CC(C(=O)[O-])=C1C(=O)NC1C[N@H+](C)CC2=CC=CC=C21	REAL300004652998	1	41	0.0	-75.01	332.37	6.39	-68.62
CN1N=CC(C(=O)[O-])=C1C(=O)NC1C[N@@H+](C)CC2=CC=CC=C21	REAL300004652998	1	41	0.0	-70.68	332.43	6.39	-64.29
C[N@H+]1CC2=CC=CC=C2C(NC(=O)C2=CC3=C(N2)C(C(=O)[O-])=CS3)C1	REAL300004652999	1	42	0.0	-67.56	351.93	7.99	-59.57
C[N@@H+]1CC2=CC=CC=C2C(NC(=O)C2=CC3=C(N2)C(C(=O)[O-])=CS3)C1	REAL300004652999	1	42	0.0	-67.61	351.91	7.99	-59.62
C[N@H+]1CC2=CC=CC=C2C(NC(=O)C2=CC3=C(C=C(C(=O)[O-])S3)N2)C1	REAL300004653000	1	42	0.0	-83.87	352.15	8.13	-75.74
C[N@@H+]1CC2=CC=CC=C2C(NC(=O)C2=CC3=C(C=C(C(=O)[O-])S3)N2)C1	REAL300004653000	1	42	0.0	-83.88	352.06	8.12	-75.76
C[N@H+]1CC2=CC=CC=C2C(NC(=O)C2=CC3=C(N2)C(C(=O)[O-])=CO3)C1	REAL300004653001	1	42	0.0	-70.33	343.29	7.13	-63.20
C[N@@H+]1CC2=CC=CC=C2C(NC(=O)C2=CC3=C(N2)C(C(=O)[O-])=CO3)C1	REAL300004653001	1	42	0.0	-70.36	343.23	7.12	-63.24
CC1=C(C(=O)[O-])C=CC=C1C(=O)NC1C[N@@H+](C)CC2=CC=CC=C21	REAL300004653002	1	44	0.0	-93.26	336.83	9.53	-83.73
CC1=C(C(=O)[O-])C=CC=C1C(=O)NC1C[N@H+](C)CC2=CC=CC=C21	REAL300004653002	1	44	0.0	-90.24	337.35	9.27	-80.97
C[N@H+]1CC2=CC=CC=C2C(NC(=O)C=CC2=CC=C(C(=O)[O-])N=C2)C1	REAL300004653003	1	44	0.0	-87.61	357.43	8.12	-79.49
C[N@@H+]1CC2=CC=CC=C2C(NC(=O)C=CC2=CC=C(C(=O)[O-])N=C2)C1	REAL300004653003	1	44	0.0	-87.57	357.08	8.39	-79.18
C=C1CCC1(C(=O)[O-])C(=O)NC1C[N@@H+](C)CC2=CC=CC=C21	REAL300004653004	1	42	0.0	-59.97	327.71	8.18	-51.79
C=C1CCC1(C(=O)[O-])C(=O)NC1C[N@H+](C)CC2=CC=CC=C21	REAL300004653004	1	42	0.0	-59.51	326.92	8.44	-51.07
C[N@H+]1CC2=CC=CC=C2C(NC(=O)[C@@H]2[C@H]3CC[C@H](O3)[C@@H]2C(=O)[O-])C1	REAL300004653006	1	46	0.0	-71.06	347.16	7.36	-63.70
C[N@@H+]1CC2=CC=CC=C2C(NC(=O)[C@@H]2[C@H]3CC[C@H](O3)[C@@H]2C(=O)[O-])C1	REAL300004653006	1	46	0.0	-82.80	339.39	7.14	-75.66
C[N@H+]1CC2=CC=CC=C2C(NC(=O)C2=CC=CC3=C(C(=O)[O-])C=CC=C23)C1	REAL300004653007	1	47	0.0	-91.46	362.79	11.04	-80.42
C[N@@H+]1CC2=CC=CC=C2C(NC(=O)C2=CC=CC3=C(C(=O)[O-])C=CC=C23)C1	REAL300004653007	1	47	0.0	-90.56	363.15	10.78	-79.78
CC(C)[C@]1(C(=O)NC2C[N@H+](C)CC3=CC=CC=C32)C[C@H]1C(=O)[O-]	REAL300004653008	1	47	0.0	-59.96	356.68	9.07	-50.89
CC(C)[C@]1(C(=O)NC2C[N@@H+](C)CC3=CC=CC=C32)C[C@H]1C(=O)[O-]	REAL300004653008	1	47	0.0	-86.13	349.62	9.77	-76.36
CC1=CC(C(=O)[O-])=CC=C1CC(=O)NC1C[N@@H+](C)CC2=CC=CC=C21	REAL300004653009	1	47	0.0	-98.49	368.12	10.11	-88.38
CC1=CC(C(=O)[O-])=CC=C1CC(=O)NC1C[N@H+](C)CC2=CC=CC=C21	REAL300004653009	1	47	0.0	-95.15	368.59	9.85	-85.30
C[N@H+]1CC2=CC=CC=C2C(NC(=O)CC2=CC(C(=O)[O-])=CS2)C1	REAL300004653010	1	41	0.0	-93.21	343.38	8.51	-84.70
C[N@@H+]1CC2=CC=CC=C2C(NC(=O)CC2=CC(C(=O)[O-])=CS2)C1	REAL300004653010	1	41	0.0	-88.25	343.42	8.52	-79.73
C[N@H+]1CC2=CC=CC=C2C(NC(=O)CC2=CC=C(C(=O)[O-])C(F)=C2)C1	REAL300004653011	1	44	0.0	-100.15	355.98	9.67	-90.48
C[N@@H+]1CC2=CC=CC=C2C(NC(=O)CC2=CC=C(C(=O)[O-])C(F)=C2)C1	REAL300004653011	1	44	0.0	-95.57	356.42	9.42	-86.15
C[N@H+]1CC2=CC=CC=C2C(NC(=O)[C@H]2[C@@H](C(=O)[O-])C2(C)C)C1	REAL300004653012	1	44	0.0	-69.60	333.85	8.24	-61.36
C[N@@H+]1CC2=CC=CC=C2C(NC(=O)[C@H]2[C@@H](C(=O)[O-])C2(C)C)C1	REAL300004653012	1	44	0.0	-80.00	325.85	8.01	-71.99
C[N@H+]1CC2=CC=CC=C2C(NC(=O)C2=C3CCCCC3=C(C(=O)[O-])S2)C1	REAL300004653013	1	48	0.0	-72.33	375.76	10.52	-61.81
C[N@@H+]1CC2=CC=CC=C2C(NC(=O)C2=C3CCCCC3=C(C(=O)[O-])S2)C1	REAL300004653013	1	48	0.0	-72.29	375.71	10.50	-61.79
C[N@H+]1CC2=CC=CC=C2C(NC(=O)C23CCC(C(=O)[O-])(CC2)CC3)C1	REAL300004653014	1	51	0.0	-85.13	370.37	9.88	-75.25
C[N@@H+]1CC2=CC=CC=C2C(NC(=O)C23CCC(C(=O)[O-])(CC2)CC3)C1	REAL300004653014	1	51	0.0	-85.15	370.38	9.87	-75.28
CC1=CC=C(C[NH+](C)C)C=C1NC(=O)C1=CC=C(C(=O)[O-])C=C1	REAL300004653015	0	43	0.0	-69.69	344.97	9.83	-59.86
CC1=CC=C(C[NH+](C)C)C=C1NC(=O)C1=CC=CC(OCC(=O)[O-])=C1	REAL300004653016	0	47	0.0	-68.74	376.13	10.12	-58.62
CC1=CC=C(C[NH+](C)C)C=C1NC(=O)C1=CC=CC(C(=O)[O-])=C1	REAL300004653017	0	43	0.0	-70.27	345.05	9.84	-60.43
CC1=CC=C(C[NH+](C)C)C=C1NC(=O)C1=CC=C(C(=O)[O-])S1	REAL300004653018	0	40	0.0	-65.93	339.31	9.00	-56.93
CC1=CC=C(C[NH+](C)C)C=C1NC(=O)C1=CC=CC(C(=O)[O-])=N1	REAL300004653019	0	42	0.0	-68.34	344.13	8.15	-60.19
CC1=CC=C(C[NH+](C)C)C=C1NC(=O)C1=CC=CC=C1SC(C)C(=O)[O-]	REAL300004653020	0	50	0.0	-66.81	399.15	11.68	-55.13
CCOC1=CC(C(=O)NC2=CC(C[NH+](C)C)=CC=C2C)=CC=C1OCC(=O)[O-]	REAL300004653021	0	54	0.0	-75.69	428.09	10.82	-64.87
CC1=CC=C(C[NH+](C)C)C=C1NC(=O)CCC1=CC=C(C(=O)[O-])C=C1	REAL300004653022	0	49	0.0	-74.39	391.11	11.31	-63.08
CC1=CC=C(C[NH+](C)C)C=C1NC(=O)C1=CC=NC(C(=O)[O-])=C1	REAL300004653023	0	42	0.0	-73.23	341.15	8.07	-65.16
CC1=CC=C(C[NH+](C)C)C=C1NC(=O)C=CC1=CC=C(C(=O)[O-])C=C1	REAL300004653024	0	47	0.0	-73.34	379.54	11.03	-62.31
CC1=CC=C(C[NH+](C)C)C=C1NC(=O)C1=CC(C(=O)[O-])=CC([N+](=O)[O-])=C1	REAL300004653025	0	45	0.0	-61.61	373.22	10.50	-51.11
CC1=CC=C(C[NH+](C)C)C=C1NC(=O)C1=CC(C(=O)[O-])=CC([N+](=O)[O-])=C1	REAL300004653026	0	45	0.0	-61.61	373.22	10.50	-51.11
CC1=C(C(=O)[O-])C=NN1C1=CC=C(C(=O)NC2=CC(C[NH+](C)C)=CC=C2C)C=C1	REAL300004653027	0	53	0.0	-73.82	421.01	11.44	-62.38
CC1=CC=C(C[NH+](C)C)C=C1NC(=O)C1=CC(C(=O)[O-])=NN1C1=CC=CC=C1	REAL300004653028	0	50	0.0	-77.97	401.47	10.65	-67.32
CC1=CC=C(C[NH+](C)C)C=C1NC(=O)C1=CC=C(C(=O)[O-])O1	REAL300004653029	0	40	0.0	-64.29	331.47	8.22	-56.07
CC1=CC=C(C[NH+](C)C)C=C1NC(=O)CCC1=CC=CC=C1C(=O)[O-]	REAL300004653030	0	49	0.0	-65.57	383.56	11.12	-54.45
CC1=CC=C(C[NH+](C)C)C=C1NC(=O)C1=CC(C)=C(OCC(=O)[O-])C(C)=C1	REAL300004653031	0	53	0.0	-71.52	417.81	11.57	-59.95
CC1=CC=C(C[NH+](C)C)C=C1NC(=O)CC1=CC=CC(C(=O)[O-])=C1	REAL300004653032	0	46	0.0	-70.01	369.70	10.49	-59.52
CC1=CC=C(C[NH+](C)C)C=C1NC(=O)C1CCCC(C(=O)[O-])C1	REAL300004653033	0	49	0.0	-67.92	370.40	10.02	-57.90
CC1=CC=C(C[NH+](C)C)C=C1NC(=O)C1=CC=C(C(=O)[O-])N=C1	REAL300004653034	0	42	0.0	-70.41	340.92	8.06	-62.35
CC1=CC=C(C[NH+](C)C)C=C1NC(=O)C1=CC=C(C(=O)[O-])C=N1	REAL300004653035	0	42	0.0	-64.29	343.41	8.14	-56.15
CC1=CC=C(C[NH+](C)C)C=C1NC(=O)CC(C)(C)CC(=O)[O-]	REAL300004653036	0	48	0.0	-62.97	354.20	9.25	-53.72
CC1=CC=C(C[NH+](C)C)C=C1NC(=O)C1=CC=C(C(=O)[O-])C=C1F	REAL300004653037	0	43	0.0	-66.24	349.56	9.90	-56.34
CC1=CC=C(C[NH+](C)C)C=C1NC(=O)C1=CN=C(C(=O)[O-])C=N1	REAL300004653038	0	41	0.0	-64.97	338.26	6.23	-58.74
CC1=CC=C(C[NH+](C)C)C=C1NC(=O)[C@H]1CC[C@H](C(=O)[O-])CC1	REAL300004653039	0	49	0.0	-67.46	371.04	10.09	-57.37
CC1=CC=C(C[NH+](C)C)C=C1NC(=O)C1CCC(C(=O)[O-])CC1	REAL300004653040	0	49	0.0	-69.63	370.88	10.05	-59.58
CC1=CC=C(C[NH+](C)C)C=C1NC(=O)CC1=CC=C(C(=O)[O-])C=C1	REAL300004653041	0	46	0.0	-71.77	370.71	10.57	-61.20
CC1=CC=C(C[NH+](C)C)C=C1NC(=O)CN1C=C(C(=O)[O-])N=N1	REAL300004653042	0	42	0.0	-77.43	347.83	6.55	-70.88
CC1=CC=C(C[NH+](C)C)C=C1NC(=O)C1=CC=C(C(=O)[O-])C(C)=N1	REAL300004653043	0	45	0.0	-63.95	359.47	8.66	-55.29
CC1=CC=C(C[NH+](C)C)C=C1NC(=O)C1=CC(Br)=CC(C(=O)[O-])=C1	REAL300004653044	0	43	0.0	-68.66	367.30	10.48	-58.18
CC1=CC=C(C[NH+](C)C)C=C1NC(=O)C1=CC=C(C(=O)[O-])C=C1	REAL300004653045	0	43	0.0	-69.69	344.97	9.83	-59.86
CC1=CC=C(C[NH+](C)C)C=C1NC(=O)[C@H]1CC[C@@H](C(=O)[O-])C1	REAL300004653046	0	46	0.0	-67.40	352.60	9.37	-58.03
CC1=CC=C(C[NH+](C)C)C=C1NC(=O)C1=CC=CC(CC(=O)[O-])=C1	REAL300004653047	0	46	0.0	-65.95	367.24	10.61	-55.34
CC1=CC=C(C[NH+](C)C)C=C1NC(=O)C1=CC=CC=C1C1=CC=CC=C1C(=O)[O-]	REAL300004653048	0	53	0.0	-60.28	411.11	13.19	-47.09
CC1=CC=C(C[NH+](C)C)C=C1NC(=O)C1=C(CC(=O)[O-])OC=C1	REAL300004653049	0	43	0.0	-62.57	347.50	8.76	-53.81
CC1=COC(CC(=O)[O-])=C1C(=O)NC1=CC(C[NH+](C)C)=CC=C1C	REAL300004653050	0	46	0.0	-59.94	375.31	9.42	-50.52
CC1=CC=C(C[NH+](C)C)C=C1NC(=O)C1=CC(C(=O)[O-])=CC=N1	REAL300004653051	0	42	0.0	-65.60	342.57	8.11	-57.49
CC1=CC=C(C[NH+](C)C)C=C1NC(=O)C12CC(C(=O)[O-])(C1)C2	REAL300004653052	0	44	0.0	-68.74	349.46	9.45	-59.29
CC1=CC=C(C[NH+](C)C)C=C1NC(=O)CC1CCC(C(=O)[O-])CC1	REAL300004653053	0	52	0.0	-65.88	382.43	10.60	-55.28
CC1=CC=C(C[NH+](C)C)C=C1NC(=O)C12CCC(C(=O)[O-])(CC1)C2	REAL300004653054	0	50	0.0	-70.22	378.80	10.19	-60.03
CC1=CC=C(C[NH+](C)C)C=C1NC(=O)C12CCC(C(=O)[O-])(CC1)CC2	REAL300004653055	0	53	0.0	-69.71	388.67	10.71	-59.00
CC1=CC=C(C[NH+](C)C)C=C1NC(=O)CC(C)(C)CC(=O)[O-]	REAL300004653056	0	48	0.0	-62.97	354.20	9.25	-53.72
CC1=CC=C(C[NH+](C)C)C=C1NC(=O)C1=CC=NC2=C(C(=O)[O-])C=NN21	REAL300004653057	0	45	0.0	-80.38	366.93	9.14	-71.24
CC1=CC=C(C[NH+](C)C)C=C1NC(=O)C1=C(CC(=O)[O-])C2=CC=CC=C2N1	REAL300004653058	0	50	0.0	-68.00	397.17	10.54	-57.46
CC1=CC=C(C[NH+](C)C)C=C1NC(=O)C1=NOC(C(=O)[O-])=C1	REAL300004653059	0	39	0.0	-60.23	325.89	7.39	-52.84
CC1=CC=C(C[NH+](C)C)C=C1NC(=O)C1(C(=O)[O-])CCCC1	REAL300004653060	0	46	0.0	-57.33	349.22	9.44	-47.89
CC1=CC=C(C[NH+](C)C)C=C1NC(=O)CC1CCCC2=CC=C(C(=O)[O-])C=C21	REAL300004653061	0	56	0.0	-71.44	423.75	12.75	-58.69
CC1=C(C(=O)NC2=CC(C[NH+](C)C)=CC=C2C)C=C(C(=O)[O-])O1	REAL300004653062	0	43	0.0	-68.21	349.16	9.03	-59.18
CC1=C(C(=O)[O-])OC(C(=O)NC2=CC(C[NH+](C)C)=CC=C2C)=C1	REAL300004653063	0	43	0.0	-65.29	349.32	8.81	-56.48
CC1=CC=C(C[NH+](C)C)C=C1NC(=O)CN1C=C(C(=O)[O-])C=N1	REAL300004653064	0	43	0.0	-72.98	351.70	7.97	-65.01
CC1=CC=C(C[NH+](C)C)C=C1NC(=O)C1=CC=C(C=CC(=O)[O-])O1	REAL300004653065	0	44	0.0	-69.13	365.56	9.47	-59.66
CC1=CC=C(C[NH+](C)C)C=C1NC(=O)C1(C(=O)[O-])CC2(CCC2)C1	REAL300004653066	0	50	0.0	-57.39	376.18	10.51	-46.88
CC1=CC=C(C[NH+](C)C)C=C1NC(=O)C1=CC=C(OCC(=O)[O-])C=C1	REAL300004653067	0	47	0.0	-68.54	377.03	10.17	-58.37
CC1=CC=C(C[NH+](C)C)C=C1NC(=O)C1CC(C(=O)[O-])=NN1C1=CC=CC=C1	REAL300004653068	0	52	0.0	-79.38	413.32	10.40	-68.98
CC1=CC=C(C[NH+](C)C)C=C1NC(=O)CCSCC(=O)[O-]	REAL300004653069	0	43	0.0	-64.89	354.88	9.03	-55.86
CC1=CC=C(C[NH+](C)C)C=C1NC(=O)C1=CC=C(C(=O)[O-])C=N1	REAL300004653070	0	42	0.0	-64.29	343.41	8.14	-56.15
CC1=CC=C(C[NH+](C)C)C=C1NC(=O)C1=CC(C(=O)[O-])=NN1C	REAL300004653071	0	43	0.0	-75.76	344.20	7.64	-68.12
CC1=CC=C(C[NH+](C)C)C=C1NC(=O)[C@H]1C[C@@H](C)[C@H](C(=O)[O-])O1	REAL300004653072	0	47	0.0	-69.85	368.29	9.30	-60.55
CC1=CC=C(C[NH+](C)C)C=C1NC(=O)C(C)(C)CCC(=O)[O-]	REAL300004653073	0	48	0.0	-69.82	364.02	9.42	-60.40
CC1=CC=C(C[NH+](C)C)C=C1NC(=O)C1=CC=C(CC(=O)[O-])C=C1	REAL300004653074	0	46	0.0	-66.06	367.17	10.61	-55.45
CC1=CC=C(C[NH+](C)C)C=C1NC(=O)C1=CC=C(C=CC(=O)[O-])C=C1	REAL300004653075	0	47	0.0	-72.62	377.10	11.12	-61.50
CC1=CC=C(C[NH+](C)C)C=C1NC(=O)C=CC1=CC(C(=O)[O-])=CO1	REAL300004653076	0	44	0.0	-68.04	364.09	9.30	-58.74
CC1=CC=C(C[NH+](C)C)C=C1NC(=O)C1=CC=CC=C1CCC(=O)[O-]	REAL300004653077	0	49	0.0	-59.12	381.38	11.42	-47.70
CC1=CC=C(C[NH+](C)C)C=C1NC(=O)COCC1=C(C(=O)[O-])N=CO1	REAL300004653078	0	46	0.0	-72.21	377.83	5.48	-66.73
CC1=CC=C(C[NH+](C)C)C=C1NC(=O)C=CC1=CC=C(C(=O)[O-])O1	REAL300004653079	0	44	0.0	-70.16	366.61	9.71	-60.45
CC1=CC=C(C[NH+](C)C)C=C1NC(=O)[C@H]1CC[C@@H](C(=O)[O-])C1	REAL300004653080	0	46	0.0	-67.40	352.60	9.37	-58.03
CC1=CC=C(C[NH+](C)C)C=C1NC(=O)C1=CC=C(C)C(C(=O)[O-])=C1	REAL300004653081	0	46	0.0	-70.20	361.87	10.42	-59.78
CC1=CC=C(C[NH+](C)C)C=C1NC(=O)C1=CN=CC(C(=O)[O-])=C1	REAL300004653082	0	42	0.0	-64.88	340.22	8.04	-56.84
CC1=CC=C(C[NH+](C)C)C=C1NC(=O)C1=CC(C(=O)[O-])=CN=C1C	REAL300004653083	0	45	0.0	-64.30	356.35	8.69	-55.61
CC1=CC=C(C[NH+](C)C)C=C1NC(=O)CN1C=CC(C(=O)[O-])=N1	REAL300004653084	0	43	0.0	-82.90	351.10	7.99	-74.91
CC1=CC=C(C[NH+](C)C)C=C1NC(=O)CCCN1C=CC(C(=O)[O-])=N1	REAL300004653085	0	49	0.0	-79.88	394.73	9.36	-70.52
CC1=CC=C(C[NH+](C)C)C=C1NC(=O)[C@H]1CC[C@@H](CCC(=O)[O-])O1	REAL300004653086	0	50	0.0	-72.07	388.68	9.65	-62.42
CC1=CC=C(C[NH+](C)C)C=C1NC(=O)CC[C@@H]1C[C@H](C(=O)[O-])CO1	REAL300004653087	0	50	0.0	-67.57	387.22	8.63	-58.94
CC1=C(C(=O)NC2=CC(C[NH+](C)C)=CC=C2C)OC(C(=O)[O-])=C1	REAL300004653088	0	43	0.0	-65.87	350.25	8.95	-56.92
CC1=CC=C(C[NH+](C)C)C=C1NC(=O)[C@@H]1C2C=CC(CC2)[C@@H]1C(=O)[O-]	REAL300004653089	0	51	0.0	-49.61	373.98	10.93	-38.68
CC1=CC=C(C[NH+](C)C)C=C1NC(=O)[C@H]1CCCC[C@H]1C(=O)[O-]	REAL300004653090	0	49	0.0	-60.05	358.12	10.43	-49.62
CC1=CC=C(C[NH+](C)C)C=C1NC(=O)CN1CCCC(C(=O)[O-])C1	REAL300004653091	1	51	0.0	-65.95	385.21	7.93	-58.02
CC1=CC=C(C[NH+](C)C)C=C1NC(=O)C1(C(=O)[O-])CC1C1=CC=CC=C1	REAL300004653092	0	50	0.0	-60.66	388.74	11.64	-49.02
CC1=CC=C(C[NH+](C)C)C=C1NC(=O)C1=C(CC(=O)[O-])C2=CC=CC=C2N1	REAL300004653093	0	50	0.0	-68.00	397.17	10.54	-57.46
CC1=CC=C(C[NH+](C)C)C=C1NC(=O)CN1C=C(C(=O)[O-])C2=CC=CC=C21	REAL300004653094	0	50	0.0	-85.79	403.00	11.95	-73.84
CC1=CC=C(C[NH+](C)C)C=C1NC(=O)C1CC2(CC2C(=O)[O-])C1	REAL300004653095	0	47	0.0	-66.53	368.41	10.23	-56.30
CC1=CC=C(C[NH+](C)C)C=C1NC(=O)[C@H]1C[C@]1(C(=O)[O-])C(C)C	REAL300004653096	0	49	0.0	-62.55	372.95	10.86	-51.69
CC1=CC=C(C[NH+](C)C)C=C1NC(=O)C1=CC(C(=O)[O-])=CC=C1C	REAL300004653097	0	46	0.0	-67.89	360.77	10.50	-57.39
CC1=CC=C(C[NH+](C)C)C=C1NC(=O)C1CC(C)(C(=O)[O-])C1	REAL300004653098	0	46	0.0	-64.33	355.16	9.31	-55.02
CC1=CC=C(C[NH+](C)C)C=C1NC(=O)C1=C(C(=O)[O-])SC=C1	REAL300004653099	0	40	0.0	-63.11	334.08	9.57	-53.54
CC1=CC=C(C[NH+](C)C)C=C1NC(=O)C1=CC(C(=O)[O-])=NN1	REAL300004653100	0	40	0.0	-72.90	329.88	6.31	-66.59
CC1=CC=C(C[NH+](C)C)C=C1NC(=O)C1=NNC(C(=O)[O-])=C1	REAL300004653100	1	40	0.0	-61.03	330.10	6.17	-54.86
CC1=CC=C(C[NH+](C)C)C=C1NC(=O)C1=CN=CC(C(=O)[O-])=C1C	REAL300004653101	0	45	0.0	-65.63	350.60	8.60	-57.03
CC1=CC=C(C[NH+](C)C)C=C1NC(=O)C1=CC=C(C(=O)[O-])C=C1C	REAL300004653102	0	46	0.0	-69.95	361.62	10.55	-59.40
CC1=CC=C(C[NH+](C)C)C=C1NC(=O)C1=CC=C(C(=O)[O-])C=C1Cl	REAL300004653103	0	43	0.0	-65.98	357.54	10.34	-55.64
CC1=CC=C(C[NH+](C)C)C=C1NC(=O)C1CC2(CC(C(=O)[O-])C2)C1	REAL300004653104	0	50	0.0	-69.22	386.02	10.69	-58.53
COC1=CC(C(=O)[O-])=NC(C(=O)NC2=CC(C[NH+](C)C)=CC=C2C)=C1	REAL300004653105	0	46	0.0	-65.27	372.90	7.42	-57.85
CC1=CC=C(C[NH+](C)C)C=C1NC(=O)C1=CC=C(C(=O)[O-])N1C	REAL300004653106	0	44	0.0	-65.66	345.44	9.23	-56.43
CC1=CC=C(C[NH+](C)C)C=C1NC(=O)C1(C(=O)[O-])CC=CC1	REAL300004653107	0	44	0.0	-60.86	342.70	9.38	-51.48
CC1=CC=C(C[NH+](C)C)C=C1NC(=O)C1=CC=C(CCC(=O)[O-])C=C1	REAL300004653108	0	49	0.0	-68.42	388.61	11.41	-57.01
CC1=C(C(=O)[O-])C(C(=O)NC2=CC(C[NH+](C)C)=CC=C2C)=NN1	REAL300004653109	0	43	0.0	-67.45	342.92	7.65	-59.80
CC1=CC=C(C[NH+](C)C)C=C1NC(=O)CC1(CC(=O)[O-])CC1	REAL300004653110	0	46	0.0	-65.48	355.64	9.55	-55.93
CC1=CC=C(C[NH+](C)C)C=C1NC(=O)C1CC2(C1)C(C(=O)[O-])C2(F)F	REAL300004653111	0	47	0.0	-57.96	374.65	10.91	-47.05
CC1=CC=C(C[NH+](C)C)C=C1NC(=O)C1=CSC(C(=O)[O-])=N1	REAL300004653112	0	39	0.0	-64.21	335.68	7.02	-57.19
CC1=C(C(=O)NC2=CC(C[NH+](C)C)=CC=C2C)C=C(C(=O)[O-])S1	REAL300004653113	0	43	0.0	-66.69	354.32	9.69	-57.00
CC1=CC=C(C[NH+](C)C)C=C1NC(=O)C1=CC2=C(SC(C(=O)[O-])=C2)S1	REAL300004653114	0	43	0.0	-70.75	375.82	10.48	-60.27
COC1=CC(C(=O)[O-])=C(Cl)C(C(=O)NC2=CC(C[NH+](C)C)=CC=C2C)=C1	REAL300004653115	0	47	0.0	-65.59	383.03	9.50	-56.09
CC1=CC=C(C[NH+](C)C)C=C1NC(=O)C1=C(F)C=CC(C(=O)[O-])=C1C	REAL300004653116	0	46	0.0	-63.59	373.29	10.24	-53.35
CC1=CC=C(C[NH+](C)C)C=C1NC(=O)C1=CC2=C(C(=O)[O-])C=CC=C2S1	REAL300004653117	0	46	0.0	-69.49	380.21	11.11	-58.38
CC1=CC=C(C[NH+](C)C)C=C1NC(=O)CCC1=CC=CN=C1C(=O)[O-]	REAL300004653118	0	48	0.0	-70.35	379.67	9.34	-61.01
CC1=CC=C(C[NH+](C)C)C=C1NC(=O)C12CC(C(=O)[O-])(C1)CO2	REAL300004653119	0	45	0.0	-63.47	354.71	7.41	-56.06
CC1=CC=C(C[NH+](C)C)C=C1NC(=O)/C=C/C1=CC=C(C(=O)[O-])C=C1	REAL300004653120	0	47	0.0	-74.95	380.52	11.07	-63.88
CC1=CC=C(C[NH+](C)C)C=C1NC(=O)C1(C(=O)[O-])CC2(CCC2)C1	REAL300004653121	0	50	0.0	-57.39	376.18	10.51	-46.88
CC1=CC=C(C[NH+](C)C)C=C1NC(=O)C1=C(C(=O)[O-])C=NN1C	REAL300004653122	0	43	0.0	-70.42	339.28	8.40	-62.02
CC1=CC=C(C[NH+](C)C)C=C1NC(=O)C1=CC2=C(N1)C(C(=O)[O-])=CS2	REAL300004653123	0	44	0.0	-67.73	371.18	8.89	-58.84
CC1=CC=C(C[NH+](C)C)C=C1NC(=O)C1=CC2=C(C=C(C(=O)[O-])S2)N1	REAL300004653124	0	44	0.0	-71.10	370.41	9.00	-62.10
CC1=CC=C(C[NH+](C)C)C=C1NC(=O)C1=CC2=C(N1)C(C(=O)[O-])=CO2	REAL300004653125	0	44	0.0	-67.14	361.57	7.99	-59.15
CC1=CC=C(C[NH+](C)C)C=C1NC(=O)C1=CC=CC(C(=O)[O-])=C1C	REAL300004653126	0	46	0.0	-71.27	354.99	10.40	-60.87
CC1=CC=C(C[NH+](C)C)C=C1NC(=O)C=CC1=CC=C(C(=O)[O-])N=C1	REAL300004653127	0	46	0.0	-76.03	376.30	9.32	-66.71
C=C1CCC1(C(=O)[O-])C(=O)NC1=CC(C[NH+](C)C)=CC=C1C	REAL300004653128	0	44	0.0	-58.88	345.85	9.31	-49.57
CC1=CC=C(C[NH+](C)C)C=C1NC(=O)C1=CC(C(=O)[O-])=CS1	REAL300004653129	0	40	0.0	-68.18	338.25	8.85	-59.33
CC1=CC=C(C[NH+](C)C)C=C1NC(=O)[C@@H]1[C@H]2CC[C@H](O2)[C@@H]1C(=O)[O-]	REAL300004653130	0	48	0.0	-62.76	363.69	8.67	-54.09
CC1=CC=C(C[NH+](C)C)C=C1NC(=O)C1=CC=CC2=C(C(=O)[O-])C=CC=C12	REAL300004653131	0	49	0.0	-74.18	380.71	11.94	-62.24
CC1=CC=C(C[NH+](C)C)C=C1NC(=O)[C@@]1(C(C)C)C[C@H]1C(=O)[O-]	REAL300004653132	0	49	0.0	-61.17	373.27	9.74	-51.43
CC1=CC=C(C[NH+](C)C)C=C1NC(=O)CC1=CC=C(C(=O)[O-])C=C1C	REAL300004653133	0	49	0.0	-77.27	387.40	11.02	-66.25
CC1=CC=C(C[NH+](C)C)C=C1NC(=O)CC1=CC(C(=O)[O-])=CS1	REAL300004653134	0	43	0.0	-71.63	362.23	9.70	-61.93
CC1=CC=C(C[NH+](C)C)C=C1NC(=O)CC1=CC=C(C(=O)[O-])C(F)=C1	REAL300004653135	0	46	0.0	-78.67	374.18	10.54	-68.13
CC1=CC=C(C[NH+](C)C)C=C1NC(=O)[C@H]1[C@@H](C(=O)[O-])C1(C)C	REAL300004653136	0	46	0.0	-66.73	353.41	9.46	-57.27
CC1=CC=C(C[NH+](C)C)C=C1NC(=O)C1=C2CCCCC2=C(C(=O)[O-])S1	REAL300004653137	0	50	0.0	-68.96	395.01	11.43	-57.53
CC1=CC=C(C[NH+](C)C)C=C1NC(=O)C12CCC(C(=O)[O-])(CC1)CC2	REAL300004653138	0	53	0.0	-69.71	388.67	10.71	-59.00
CC1=CC=C(C(NC(=O)C[N@@H+]2CCCC(C(=O)[O-])C2)C2=CC=CC=N2)C=C1	REAL300004653207	0	52	0.0	-46.36	402.93	10.18	-36.18
CC1=CC=C(C(NC(=O)C[N@H+]2CCCC(C(=O)[O-])C2)C2=CC=CC=N2)C=C1	REAL300004653207	1	52	0.0	-47.17	402.98	10.18	-36.99
CC(C)(NC(=O)C[N@@H+]1CCCC(C(=O)[O-])C1)C1=CC=CC=C1F	REAL300004653305	0	46	0.0	-45.85	347.46	8.59	-37.26
CC(C)(NC(=O)C[N@H+]1CCCC(C(=O)[O-])C1)C1=CC=CC=C1F	REAL300004653305	1	46	0.0	-44.08	339.98	8.15	-35.93
C[N@H+](CC1=CC=CC=C1)CC(C)(C)NC(=O)C1=CC=C(C(=O)[O-])C=C1	REAL300004653339	0	49	0.0	-81.25	373.68	11.31	-69.94
C[N@@H+](CC1=CC=CC=C1)CC(C)(C)NC(=O)C1=CC=C(C(=O)[O-])C=C1	REAL300004653339	1	49	0.0	-81.54	372.84	11.28	-70.26
C[N@H+](CC1=CC=CC=C1)CC(C)(C)NC(=O)C1=CC=CC(OCC(=O)[O-])=C1	REAL300004653340	0	53	0.0	-89.72	404.77	11.59	-78.13
C[N@@H+](CC1=CC=CC=C1)CC(C)(C)NC(=O)C1=CC=CC(OCC(=O)[O-])=C1	REAL300004653340	1	53	0.0	-89.96	403.92	11.55	-78.41
C[N@H+](CC1=CC=CC=C1)CC(C)(C)NC(=O)C1=CC=CC(C(=O)[O-])=C1	REAL300004653341	0	49	0.0	-93.10	373.70	11.31	-81.79
C[N@@H+](CC1=CC=CC=C1)CC(C)(C)NC(=O)C1=CC=CC(C(=O)[O-])=C1	REAL300004653341	1	49	0.0	-90.90	373.97	11.25	-79.65
C[N@H+](CC1=CC=CC=C1)CC(C)(C)NC(=O)C1=CC=C(C(=O)[O-])S1	REAL300004653342	0	46	0.0	-71.41	367.85	10.53	-60.88
C[N@@H+](CC1=CC=CC=C1)CC(C)(C)NC(=O)C1=CC=C(C(=O)[O-])S1	REAL300004653342	1	46	0.0	-71.59	367.13	10.46	-61.13
C[N@H+](CC1=CC=CC=C1)CC(C)(C)NC(=O)C1=CC=CC(C(=O)[O-])=N1	REAL300004653343	0	48	0.0	-59.56	371.68	9.61	-49.95
C[N@@H+](CC1=CC=CC=C1)CC(C)(C)NC(=O)C1=CC=CC(C(=O)[O-])=N1	REAL300004653343	1	48	0.0	-59.85	370.97	9.56	-50.29
C[N@H+](CC1=CC=CC=C1)CC(C)(C)NC(=O)CCC1=CC=C(C(=O)[O-])C=C1	REAL300004653344	0	55	0.0	-84.32	419.77	12.79	-71.53
C[N@@H+](CC1=CC=CC=C1)CC(C)(C)NC(=O)CCC1=CC=C(C(=O)[O-])C=C1	REAL300004653344	1	55	0.0	-83.05	420.04	12.73	-70.32
C[N@H+](CC1=CC=CC=C1)CC(C)(C)NC(=O)C1=CC=NC(C(=O)[O-])=C1	REAL300004653345	0	48	0.0	-95.73	369.79	9.54	-86.19
C[N@@H+](CC1=CC=CC=C1)CC(C)(C)NC(=O)C1=CC=NC(C(=O)[O-])=C1	REAL300004653345	1	48	0.0	-93.60	370.05	9.48	-84.12
C[N@H+](CC1=CC=CC=C1)CC(C)(C)NC(=O)C=CC1=CC=C(C(=O)[O-])C=C1	REAL300004653346	0	53	0.0	-85.14	408.20	12.50	-72.64
C[N@@H+](CC1=CC=CC=C1)CC(C)(C)NC(=O)C=CC1=CC=C(C(=O)[O-])C=C1	REAL300004653346	1	53	0.0	-83.64	408.47	12.45	-71.19
C[N@H+](CC1=CC=CC=C1)CC(C)(C)NC(=O)C1=CC(C(=O)[O-])=CC([N+](=O)[O-])=C1	REAL300004653347	0	51	0.0	-64.08	401.81	11.97	-52.11
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CC1=CC(C(=O)[O-])=CC=C1CC(=O)NC(C)(C)C[N@@H+](C)CC1=CC=CC=C1	REAL300004653444	1	55	0.0	-93.84	415.35	12.39	-81.45
C[N@H+](CC1=CC=CC=C1)CC(C)(C)NC(=O)CC1=CC(C(=O)[O-])=CS1	REAL300004653445	0	49	0.0	-88.75	389.88	11.12	-77.63
C[N@@H+](CC1=CC=CC=C1)CC(C)(C)NC(=O)CC1=CC(C(=O)[O-])=CS1	REAL300004653445	1	49	0.0	-90.36	389.07	11.10	-79.26
C[N@H+](CC1=CC=CC=C1)CC(C)(C)NC(=O)CC1=CC=C(C(=O)[O-])C(F)=C1	REAL300004653446	0	52	0.0	-96.50	402.91	12.02	-84.48
C[N@@H+](CC1=CC=CC=C1)CC(C)(C)NC(=O)CC1=CC=C(C(=O)[O-])C(F)=C1	REAL300004653446	1	52	0.0	-97.05	402.07	11.99	-85.06
C[N@H+](CC1=CC=CC=C1)CC(C)(C)NC(=O)[C@H]1[C@@H](C(=O)[O-])C1(C)C	REAL300004653447	0	52	0.0	-72.33	380.06	10.81	-61.52
C[N@@H+](CC1=CC=CC=C1)CC(C)(C)NC(=O)[C@H]1[C@@H](C(=O)[O-])C1(C)C	REAL300004653447	1	52	0.0	-66.34	380.23	10.86	-55.48
C[NH+](C)CC1=CC(NC(=O)C2=CC=C(C(=O)[O-])C=C2)=CC=C1Cl	REAL300004653448	1	40	0.0	-74.10	341.16	9.48	-64.62
C[NH+](C)CC1=CC(NC(=O)C2=CC=CC(OCC(=O)[O-])=C2)=CC=C1Cl	REAL300004653449	1	44	0.0	-83.44	372.50	9.76	-73.68
C[NH+](C)CC1=CC(NC(=O)C2=CC=CC(C(=O)[O-])=C2)=CC=C1Cl	REAL300004653450	1	40	0.0	-83.89	341.04	9.50	-74.39
C[NH+](C)CC1=CC(NC(=O)C2=CC=C(C(=O)[O-])S2)=CC=C1Cl	REAL300004653451	1	37	0.0	-67.09	335.32	8.67	-58.42
C[NH+](C)CC1=CC(NC(=O)C2=CC=CC(C(=O)[O-])=N2)=CC=C1Cl	REAL300004653452	1	39	0.0	-62.07	339.27	7.75	-54.32
CC(SC1=CC=CC=C1C(=O)NC1=CC=C(Cl)C(C[NH+](C)C)=C1)C(=O)[O-]	REAL300004653453	1	47	0.0	-81.79	395.47	11.32	-70.47
C[NH+](C)CC1=CC(NC(=O)CCC2=CC=C(C(=O)[O-])C=C2)=CC=C1Cl	REAL300004653454	1	46	0.0	-80.00	386.81	10.97	-69.03
C[NH+](C)CC1=CC(NC(=O)C2=CC=NC(C(=O)[O-])=C2)=CC=C1Cl	REAL300004653455	1	39	0.0	-88.67	337.50	7.72	-80.95
C[NH+](C)CC1=CC(NC(=O)C=CC2=CC=C(C(=O)[O-])C=C2)=CC=C1Cl	REAL300004653456	1	44	0.0	-78.62	375.53	10.69	-67.93
C[NH+](C)CC1=CC(NC(=O)C2=CC(C(=O)[O-])=CC([N+](=O)[O-])=C2)=CC=C1Cl	REAL300004653457	1	42	0.0	-61.32	369.20	10.17	-51.15
C[NH+](C)CC1=CC(NC(=O)C2=CC(C(=O)[O-])=CC([N+](=O)[O-])=C2)=CC=C1Cl	REAL300004653458	1	42	0.0	-61.32	369.20	10.17	-51.15
C[NH+](C)CC1=CC(NC(=O)C2=CC(C(=O)[O-])=NN2C2=CC=CC=C2)=CC=C1Cl	REAL300004653459	1	47	0.0	-75.34	400.15	10.53	-64.81
C[NH+](C)CC1=CC(NC(=O)C2=CC=C(C(=O)[O-])O2)=CC=C1Cl	REAL300004653460	1	37	0.0	-62.93	327.84	7.89	-55.04
C[NH+](C)CC1=CC(NC(=O)CCC2=CC=CC=C2C(=O)[O-])=CC=C1Cl	REAL300004653461	1	46	0.0	-75.21	378.62	10.73	-64.48
CC1=CC(C(=O)NC2=CC=C(Cl)C(C[NH+](C)C)=C2)=CC(C)=C1OCC(=O)[O-]	REAL300004653462	1	50	0.0	-76.33	416.14	11.32	-65.01
C[NH+](C)CC1=CC(NC(=O)CC2=CC=CC(C(=O)[O-])=C2)=CC=C1Cl	REAL300004653463	1	43	0.0	-80.68	365.71	10.17	-70.51
C[NH+](C)CC1=CC(NC(=O)C2CCCC(C(=O)[O-])C2)=CC=C1Cl	REAL300004653464	1	46	0.0	-83.22	360.42	9.57	-73.65
C[NH+](C)CC1=CC(NC(=O)C2=CC=C(C(=O)[O-])N=C2)=CC=C1Cl	REAL300004653465	1	39	0.0	-75.09	337.29	7.70	-67.39
C[NH+](C)CC1=CC(NC(=O)C2=CC=C(C(=O)[O-])C=N2)=CC=C1Cl	REAL300004653466	1	39	0.0	-64.58	338.43	7.77	-56.81
C[NH+](C)CC1=CC(NC(=O)CC(C)(C)CC(=O)[O-])=CC=C1Cl	REAL300004653467	1	45	0.0	-73.25	350.19	8.93	-64.32
C[NH+](C)CC1=CC(NC(=O)C2=CC=C(C(=O)[O-])C=C2F)=CC=C1Cl	REAL300004653468	1	40	0.0	-76.16	345.93	9.55	-66.61
C[NH+](C)CC1=CC(NC(=O)C2=CN=C(C(=O)[O-])C=N2)=CC=C1Cl	REAL300004653469	1	38	0.0	-67.68	334.39	5.90	-61.78
C[NH+](C)CC1=CC(NC(=O)[C@H]2CC[C@H](C(=O)[O-])CC2)=CC=C1Cl	REAL300004653470	1	46	0.0	-74.23	365.66	9.71	-64.52
C[NH+](C)CC1=CC(NC(=O)C2CCC(C(=O)[O-])CC2)=CC=C1Cl	REAL300004653471	1	46	0.0	-75.23	367.33	9.71	-65.52
C[NH+](C)CC1=CC(NC(=O)CC2=CC=C(C(=O)[O-])C=C2)=CC=C1Cl	REAL300004653472	1	43	0.0	-86.03	365.70	10.18	-75.85
C[NH+](C)CC1=CC(NC(=O)CN2C=C(C(=O)[O-])N=N2)=CC=C1Cl	REAL300004653473	1	39	0.0	-87.86	342.85	6.17	-81.69
CC1=NC(C(=O)NC2=CC=C(Cl)C(C[NH+](C)C)=C2)=CC=C1C(=O)[O-]	REAL300004653474	1	42	0.0	-65.43	354.97	8.27	-57.16
C[NH+](C)CC1=CC(NC(=O)C2=CC=C(C(=O)[O-])C=C2)=CC=C1Cl	REAL300004653475	1	40	0.0	-74.10	341.16	9.48	-64.62
C[NH+](C)CC1=CC(NC(=O)[C@H]2CC[C@@H](C(=O)[O-])C2)=CC=C1Cl	REAL300004653476	1	43	0.0	-81.22	348.17	9.10	-72.12
C[NH+](C)CC1=CC(NC(=O)C2=CC=CC(CC(=O)[O-])=C2)=CC=C1Cl	REAL300004653477	1	43	0.0	-76.41	363.22	10.25	-66.16
C[NH+](C)CC1=CC(NC(=O)C2=C(CC(=O)[O-])OC=C2)=CC=C1Cl	REAL300004653478	1	40	0.0	-81.10	343.22	8.43	-72.67
CC1=COC(CC(=O)[O-])=C1C(=O)NC1=CC=C(Cl)C(C[NH+](C)C)=C1	REAL300004653479	1	43	0.0	-64.43	370.45	9.03	-55.40
C[NH+](C)CC1=CC(NC(=O)C2=CC(C(=O)[O-])=CC=N2)=CC=C1Cl	REAL300004653480	1	39	0.0	-73.94	339.00	7.78	-66.16
C[NH+](C)CC1=CC(NC(=O)C23CC(C(=O)[O-])(C2)C3)=CC=C1Cl	REAL300004653481	1	41	0.0	-72.04	344.52	9.06	-62.98
C[NH+](C)CC1=CC(NC(=O)C2(C(=O)[O-])CCC2)=CC=C1Cl	REAL300004653482	1	40	0.0	-59.94	328.37	8.45	-51.49
C[NH+](C)CC1=CC(NC(=O)CC2CCC(C(=O)[O-])CC2)=CC=C1Cl	REAL300004653483	1	49	0.0	-82.01	385.88	10.44	-71.57
C[NH+](C)CC1=CC(NC(=O)C23CCC(C(=O)[O-])(CC2)C3)=CC=C1Cl	REAL300004653484	1	47	0.0	-83.89	375.38	9.87	-74.02
C[NH+](C)CC1=CC(NC(=O)C23CCC(C(=O)[O-])(CC2)CC3)=CC=C1Cl	REAL300004653485	1	50	0.0	-76.77	384.42	10.41	-66.36
C[NH+](C)CC1=CC(NC(=O)CC(C)(C)CC(=O)[O-])=CC=C1Cl	REAL300004653486	1	45	0.0	-73.25	350.19	8.93	-64.32
CC(CC(=O)[O-])CC(=O)NC1=CC=C(Cl)C(C[NH+](C)C)=C1	REAL300004653487	1	42	0.0	-77.65	340.82	8.54	-69.11
C[NH+](C)CC1=CC(NC(=O)C2=CC=NC3=C(C(=O)[O-])C=NN32)=CC=C1Cl	REAL300004653488	1	42	0.0	-75.38	363.28	8.78	-66.60
C[NH+](C)CC1=CC(NC(=O)C2=C(CC(=O)[O-])C3=CC=CC=C3N2)=CC=C1Cl	REAL300004653489	1	47	0.0	-86.33	392.91	10.22	-76.11
C[NH+](C)CC1=CC(NC(=O)C2=NOC(C(=O)[O-])=C2)=CC=C1Cl	REAL300004653490	1	36	0.0	-63.97	322.27	7.05	-56.92
C[NH+](C)CC1=CC(NC(=O)C2(C(=O)[O-])CCCC2)=CC=C1Cl	REAL300004653491	1	43	0.0	-57.38	342.49	9.04	-48.34
CC1=C(C(=O)NC2=CC=C(Cl)C(C[NH+](C)C)=C2)C=C(C(=O)[O-])O1	REAL300004653492	1	40	0.0	-67.06	343.89	8.66	-58.40
CC1=C(C(=O)[O-])OC(C(=O)NC2=CC=C(Cl)C(C[NH+](C)C)=C2)=C1	REAL300004653493	1	40	0.0	-63.26	345.37	8.48	-54.78
C[NH+](C)CC1=CC(NC(=O)CN2C=C(C(=O)[O-])C=N2)=CC=C1Cl	REAL300004653494	1	40	0.0	-83.57	347.78	7.65	-75.92
C[NH+](C)CC1=CC(NC(=O)C2=CC=C(C=CC(=O)[O-])O2)=CC=C1Cl	REAL300004653495	1	41	0.0	-66.49	360.96	9.06	-57.43
C[NH+](C)CC1=CC(NC(=O)C2(C(=O)[O-])CC3(CCC3)C2)=CC=C1Cl	REAL300004653496	1	47	0.0	-60.68	372.42	10.18	-50.50
C[NH+](C)CC1=CC(NC(=O)C2=CC=C(OCC(=O)[O-])C=C2)=CC=C1Cl	REAL300004653497	1	44	0.0	-75.14	371.76	9.79	-65.35
C[NH+](C)CC1=CC(NC(=O)CCSCC(=O)[O-])=CC=C1Cl	REAL300004653498	1	40	0.0	-72.01	350.87	8.69	-63.32
C[NH+](C)CC1=CC(NC(=O)C2=CC=C(C(=O)[O-])C=N2)=CC=C1Cl	REAL300004653499	1	39	0.0	-64.58	338.43	7.77	-56.81
C[NH+](C)CC1=CC(NC(=O)COCC(=O)[O-])=CC=C1Cl	REAL300004653500	1	37	0.0	-81.25	320.35	7.27	-73.98
CN1N=C(C(=O)[O-])C=C1C(=O)NC1=CC=C(Cl)C(C[NH+](C)C)=C1	REAL300004653501	1	40	0.0	-84.90	341.67	7.35	-77.55
C[C@@H]1C[C@H](C(=O)NC2=CC=C(Cl)C(C[NH+](C)C)=C2)O[C@H]1C(=O)[O-]	REAL300004653502	1	44	0.0	-82.45	363.04	8.91	-73.54
C[NH+](C)CC1=CC(NC(=O)C(C)(C)CCC(=O)[O-])=CC=C1Cl	REAL300004653503	1	45	0.0	-78.55	359.04	9.05	-69.50
C[NH+](C)CC1=CC(NC(=O)C2=CC=C(CC(=O)[O-])C=C2)=CC=C1Cl	REAL300004653504	1	43	0.0	-73.14	362.99	10.28	-62.86
C[NH+](C)CC1=CC(NC(=O)C2=CC=C(C=CC(=O)[O-])C=C2)=CC=C1Cl	REAL300004653505	1	44	0.0	-77.05	373.49	10.78	-66.27
C[NH+](C)CC1=CC(NC(=O)C=CC2=CC(C(=O)[O-])=CO2)=CC=C1Cl	REAL300004653506	1	41	0.0	-74.77	360.08	8.96	-65.81
C[NH+](C)CC1=CC(NC(=O)C2=CC=CC=C2CCC(=O)[O-])=CC=C1Cl	REAL300004653507	1	46	0.0	-82.75	375.46	11.01	-71.74
C[NH+](C)CC1=CC(NC(=O)COCC2=C(C(=O)[O-])N=CO2)=CC=C1Cl	REAL300004653508	1	43	0.0	-81.93	373.81	5.17	-76.76
C[NH+](C)CC1=CC(NC(=O)C=CC2=CC=C(C(=O)[O-])O2)=CC=C1Cl	REAL300004653509	1	41	0.0	-70.93	361.61	9.31	-61.62
C[NH+](C)CC1=CC(NC(=O)[C@H]2CC[C@@H](C(=O)[O-])C2)=CC=C1Cl	REAL300004653510	1	43	0.0	-81.22	348.17	9.10	-72.12
CC1=CC=C(C(=O)NC2=CC=C(Cl)C(C[NH+](C)C)=C2)C=C1C(=O)[O-]	REAL300004653511	1	43	0.0	-84.96	360.72	10.13	-74.83
C[NH+](C)CC1=CC(NC(=O)C2=CN=CC(C(=O)[O-])=C2)=CC=C1Cl	REAL300004653512	1	39	0.0	-75.93	335.97	7.72	-68.21
CC1=NC=C(C(=O)[O-])C=C1C(=O)NC1=CC=C(Cl)C(C[NH+](C)C)=C1	REAL300004653513	1	42	0.0	-60.95	352.03	8.37	-52.58
C[NH+](C)CC1=CC(NC(=O)CN2C=CC(C(=O)[O-])=N2)=CC=C1Cl	REAL300004653514	1	40	0.0	-97.20	347.11	7.67	-89.53
C[NH+](C)CC1=CC(NC(=O)CCCN2C=CC(C(=O)[O-])=N2)=CC=C1Cl	REAL300004653515	1	46	0.0	-95.42	390.72	9.04	-86.38
C[NH+](C)CC1=CC(NC(=O)[C@H]2CC[C@H]2C(=O)[O-])=CC=C1Cl	REAL300004653516	1	40	0.0	-60.60	327.74	8.54	-52.06
C[NH+](C)CC1=CC(NC(=O)[C@H]2CC[C@@H](CCC(=O)[O-])O2)=CC=C1Cl	REAL300004653517	1	47	0.0	-84.71	384.82	9.34	-75.37
C[NH+](C)CC1=CC(NC(=O)CC[C@@H]2C[C@H](C(=O)[O-])CO2)=CC=C1Cl	REAL300004653518	1	47	0.0	-77.16	383.54	8.28	-68.88
C[NH+](C)CC1=CC(NC(=O)[C@H]2CC[C@H]2C(=O)[O-])=CC=C1Cl	REAL300004653519	1	40	0.0	-60.60	327.74	8.54	-52.06
CC1=C(C(=O)NC2=CC=C(Cl)C(C[NH+](C)C)=C2)OC(C(=O)[O-])=C1	REAL300004653520	1	40	0.0	-62.48	345.39	8.57	-53.91
C[NH+](C)CC1=CC(NC(=O)[C@@H]2C3C=CC(CC3)[C@@H]2C(=O)[O-])=CC=C1Cl	REAL300004653521	1	48	0.0	-59.24	372.33	10.61	-48.63
CC(C)C(C(=O)[O-])C(=O)NC1=CC=C(Cl)C(C[NH+](C)C)=C1	REAL300004653522	1	42	0.0	-62.94	342.01	8.52	-54.42
C[NH+](C)CC1=CC(NC(=O)[C@H]2CCCC[C@H]2C(=O)[O-])=CC=C1Cl	REAL300004653523	1	46	0.0	-75.58	354.72	10.09	-65.49
CN(C)CC1=CC(NC(=O)C[N@@H+]2CCCC(C(=O)[O-])C2)=CC=C1Cl	REAL300004653524	0	48	0.0	-51.54	381.78	7.26	-44.28
CN(C)CC1=CC(NC(=O)C[N@H+]2CCCC(C(=O)[O-])C2)=CC=C1Cl	REAL300004653524	1	48	0.0	-51.29	376.98	7.27	-44.02
C[NH+](C)CC1=CC(NC(=O)C2(C(=O)[O-])CC2C2=CC=CC=C2)=CC=C1Cl	REAL300004653525	1	47	0.0	-55.41	380.99	11.30	-44.11
C[NH+](C)CC1=CC(NC(=O)C2=C(CC(=O)[O-])C3=CC=CC=C3N2)=CC=C1Cl	REAL300004653526	1	47	0.0	-86.33	392.91	10.22	-76.11
C[NH+](C)CC1=CC(NC(=O)CN2C=C(C(=O)[O-])C3=CC=CC=C32)=CC=C1Cl	REAL300004653527	1	47	0.0	-97.48	399.43	11.62	-85.86
C[NH+](C)CC1=CC(NC(=O)C2CC3(CC3C(=O)[O-])C2)=CC=C1Cl	REAL300004653528	1	44	0.0	-66.30	363.45	9.86	-56.44
C[NH+](C)CC1=CC(NC(=O)[C@H]2C[C@@H](C(=O)[O-])C2)=CC=C1Cl	REAL300004653529	1	40	0.0	-76.70	333.23	8.46	-68.24
CC(C)[C@@]1(C(=O)[O-])C[C@@H]1C(=O)NC1=CC=C(Cl)C(C[NH+](C)C)=C1	REAL300004653530	1	46	0.0	-84.99	368.93	10.54	-74.45
CC1=CC=C(C(=O)[O-])C=C1C(=O)NC1=CC=C(Cl)C(C[NH+](C)C)=C1	REAL300004653531	1	43	0.0	-62.62	356.58	10.19	-52.43
C[NH+](C)CC1=CC(NC(=O)C2CC(C)(C(=O)[O-])C2)=CC=C1Cl	REAL300004653532	1	43	0.0	-67.83	350.58	8.90	-58.93
C[NH+](C)CC1=CC(NC(=O)C2=C(C(=O)[O-])SC=C2)=CC=C1Cl	REAL300004653533	1	37	0.0	-84.04	328.41	9.35	-74.69
C[NH+](C)CC1=CC(NC(=O)C2=CC(C(=O)[O-])=NN2)=CC=C1Cl	REAL300004653534	1	37	0.0	-78.08	324.90	5.92	-72.16
CC1=C(C(=O)[O-])C=NC=C1C(=O)NC1=CC=C(Cl)C(C[NH+](C)C)=C1	REAL300004653535	1	42	0.0	-74.62	346.57	8.27	-66.35
CCCC(C(=O)[O-])C(=O)NC1=CC=C(Cl)C(C[NH+](C)C)=C1	REAL300004653536	1	42	0.0	-59.41	341.77	8.88	-50.53
CC1=CC(C(=O)[O-])=CC=C1C(=O)NC1=CC=C(Cl)C(C[NH+](C)C)=C1	REAL300004653537	1	43	0.0	-73.65	356.57	10.19	-63.46
C[NH+](C)CC1=CC(NC(=O)C2=CC=C(C(=O)[O-])C=C2Cl)=CC=C1Cl	REAL300004653538	1	40	0.0	-74.34	353.89	9.99	-64.35
C[NH+](C)CC1=CC(NC(=O)C2CC3(CC(C(=O)[O-])C3)C2)=CC=C1Cl	REAL300004653539	1	47	0.0	-76.42	381.96	10.36	-66.06
COC1=CC(C(=O)[O-])=NC(C(=O)NC2=CC=C(Cl)C(C[NH+](C)C)=C2)=C1	REAL300004653540	1	43	0.0	-59.78	368.60	7.10	-52.68
CN1C(C(=O)[O-])=CC=C1C(=O)NC1=CC=C(Cl)C(C[NH+](C)C)=C1	REAL300004653541	1	41	0.0	-75.50	343.38	8.71	-66.79
C[NH+](C)CC1=CC(NC(=O)C2(C(=O)[O-])CC=CC2)=CC=C1Cl	REAL300004653542	1	41	0.0	-57.29	337.50	9.00	-48.29
C[NH+](C)CC1=CC(NC(=O)C2=CC=C(CCC(=O)[O-])C=C2)=CC=C1Cl	REAL300004653543	1	46	0.0	-73.87	384.38	11.06	-62.81
CC1=C(C(=O)[O-])C(C(=O)NC2=CC=C(Cl)C(C[NH+](C)C)=C2)=NN1	REAL300004653544	1	40	0.0	-77.58	338.67	7.31	-70.27
C[NH+](C)CC1=CC(NC(=O)CC2(CC(=O)[O-])CC2)=CC=C1Cl	REAL300004653545	1	43	0.0	-62.68	352.10	9.27	-53.41
C[NH+](C)CC1=CC(NC(=O)C2CC3(C2)C(C(=O)[O-])C3(F)F)=CC=C1Cl	REAL300004653546	1	44	0.0	-74.49	375.11	10.01	-64.48
C[NH+](C)CC1=CC(NC(=O)C2=CSC(C(=O)[O-])=N2)=CC=C1Cl	REAL300004653547	1	36	0.0	-60.08	330.74	6.66	-53.42
COC(C(=O)[O-])C(=O)NC1=CC=C(Cl)C(C[NH+](C)C)=C1	REAL300004653548	1	37	0.0	-64.85	317.74	7.12	-57.73
C[NH+](C)CC1=CC(NC(=O)[C@@]2(C)C[C@H]2C(=O)[O-])=CC=C1Cl	REAL300004653549	1	40	0.0	-66.20	336.64	8.57	-57.63
CC1=C(C(=O)NC2=CC=C(Cl)C(C[NH+](C)C)=C2)C=C(C(=O)[O-])S1	REAL300004653550	1	40	0.0	-63.86	350.42	9.34	-54.52
C[NH+](C)CC1=CC(NC(=O)C2=CC3=C(SC(C(=O)[O-])=C3)S2)=CC=C1Cl	REAL300004653551	1	40	0.0	-74.85	370.84	10.09	-64.76
COC1=CC(C(=O)[O-])=C(Cl)C(C(=O)NC2=CC=C(Cl)C(C[NH+](C)C)=C2)=C1	REAL300004653552	1	44	0.0	-78.81	378.46	9.20	-69.61
CC1=C(C(=O)[O-])C=CC(F)=C1C(=O)NC1=CC=C(Cl)C(C[NH+](C)C)=C1	REAL300004653553	1	43	0.0	-67.59	369.48	9.89	-57.70
C[NH+](C)CC1=CC(NC(=O)C2=CC3=C(C(=O)[O-])C=CC=C3S2)=CC=C1Cl	REAL300004653554	1	43	0.0	-84.93	375.89	10.76	-74.17
C[NH+](C)CC1=CC(NC(=O)CCC2=CC=CN=C2C(=O)[O-])=CC=C1Cl	REAL300004653555	1	45	0.0	-80.02	374.61	8.96	-71.06
C[NH+](C)CC1=CC(NC(=O)C23CC(C(=O)[O-])(C2)CO3)=CC=C1Cl	REAL300004653556	1	42	0.0	-67.78	351.38	7.06	-60.72
C[NH+](C)CC1=CC(NC(=O)/C=C/C2=CC=C(C(=O)[O-])C=C2)=CC=C1Cl	REAL300004653557	1	44	0.0	-78.62	375.53	10.69	-67.93
CC1CC1(C(=O)[O-])C(=O)NC1=CC=C(Cl)C(C[NH+](C)C)=C1	REAL300004653558	1	40	0.0	-57.80	332.15	8.59	-49.21
C[NH+](C)CC1=CC(NC(=O)C2(C(=O)[O-])CC3(CCC3)C2)=CC=C1Cl	REAL300004653559	1	47	0.0	-60.68	372.42	10.18	-50.50
CN1N=CC(C(=O)[O-])=C1C(=O)NC1=CC=C(Cl)C(C[NH+](C)C)=C1	REAL300004653560	1	40	0.0	-84.85	335.07	8.10	-76.75
C[NH+](C)CC1=CC(NC(=O)C2=CC3=C(N2)C(C(=O)[O-])=CS3)=CC=C1Cl	REAL300004653561	1	41	0.0	-65.53	366.58	8.50	-57.03
C[NH+](C)CC1=CC(NC(=O)C2=CC3=C(C=C(C(=O)[O-])S3)N2)=CC=C1Cl	REAL300004653562	1	41	0.0	-75.93	366.13	8.67	-67.26
C[NH+](C)CC1=CC(NC(=O)C2=CC3=C(N2)C(C(=O)[O-])=CO3)=CC=C1Cl	REAL300004653563	1	41	0.0	-66.60	357.29	7.67	-58.93
CC1=C(C(=O)[O-])C=CC=C1C(=O)NC1=CC=C(Cl)C(C[NH+](C)C)=C1	REAL300004653564	1	43	0.0	-79.86	351.23	10.06	-69.80
C[NH+](C)CC1=CC(NC(=O)C=CC2=CC=C(C(=O)[O-])N=C2)=CC=C1Cl	REAL300004653565	1	43	0.0	-81.00	371.69	8.90	-72.10
C=C1CCC1(C(=O)[O-])C(=O)NC1=CC=C(Cl)C(C[NH+](C)C)=C1	REAL300004653566	1	41	0.0	-56.91	341.41	8.92	-47.99
C[NH+](C)CC1=CC(NC(=O)C2=CC(C(=O)[O-])=CS2)=CC=C1Cl	REAL300004653567	1	37	0.0	-80.46	334.62	8.51	-71.95
C[NH+](C)CC1=CC(NC(=O)[C@@H]2[C@H]3CC[C@H](O3)[C@@H]2C(=O)[O-])=CC=C1Cl	REAL300004653568	1	45	0.0	-60.09	360.37	7.81	-52.28
C[NH+](C)CC1=CC(NC(=O)C2=CC=CC3=C(C(=O)[O-])C=CC=C23)=CC=C1Cl	REAL300004653569	1	46	0.0	-81.80	376.90	11.55	-70.25
CC(C)[C@]1(C(=O)NC2=CC=C(Cl)C(C[NH+](C)C)=C2)C[C@H]1C(=O)[O-]	REAL300004653570	1	46	0.0	-70.19	368.57	9.41	-60.78
CC1=CC(C(=O)[O-])=CC=C1CC(=O)NC1=CC=C(Cl)C(C[NH+](C)C)=C1	REAL300004653571	1	46	0.0	-89.57	382.79	10.63	-78.94
C[NH+](C)CC1=CC(NC(=O)CC2=CC(C(=O)[O-])=CS2)=CC=C1Cl	REAL300004653572	1	40	0.0	-84.07	357.63	9.30	-74.77
C[NH+](C)CC1=CC(NC(=O)CC2=CC=C(C(=O)[O-])C(F)=C2)=CC=C1Cl	REAL300004653573	1	43	0.0	-88.48	370.25	10.20	-78.28
C[NH+](C)CC1=CC(NC(=O)[C@H]2[C@@H](C(=O)[O-])C2(C)C)=CC=C1Cl	REAL300004653574	1	43	0.0	-67.67	347.41	9.05	-58.62
C[NH+](C)CC1=CC(NC(=O)C2=C3CCCCC3=C(C(=O)[O-])S2)=CC=C1Cl	REAL300004653575	1	47	0.0	-68.09	390.41	11.03	-57.06
C[NH+](C)CC1=CC(NC(=O)C23CCC(C(=O)[O-])(CC2)CC3)=CC=C1Cl	REAL300004653576	1	50	0.0	-76.77	384.42	10.41	-66.36
CC1=CC=C(N2CCOCC2)C=C1NC(=O)C[N@@H+]1CCCC(C(=O)[O-])C1	REAL300004653657	0	53	0.0	-51.51	391.69	6.99	-44.52
CC1=CC=C(N2CCOCC2)C=C1NC(=O)C[N@H+]1CCCC(C(=O)[O-])C1	REAL300004653657	1	53	0.0	-51.21	386.23	7.01	-44.20
CNS(=O)(=O)CCCNC(=O)C[N@@H+]1CCCC(C(=O)[O-])C1	REAL300004653775	0	44	0.0	-57.53	355.75	1.37	-56.16
CNS(=O)(=O)CCCNC(=O)C[N@H+]1CCCC(C(=O)[O-])C1	REAL300004653775	1	44	0.0	-58.18	356.39	1.39	-56.79
O=C([O-])C1CCC[N@H+](CC(=O)NCC(F)(F)C2=CC=C(Cl)C=C2)C1	REAL300004653898	1	43	0.0	-46.66	356.72	8.36	-38.30
O=C([O-])C1CCC[N@@H+](CC(=O)NCC(F)(F)C2=CC=C(Cl)C=C2)C1	REAL300004653898	1	43	0.0	-47.46	358.64	8.81	-38.65
O=C([O-])C1CCC[N@H+](CC(=O)NC2C3CCC2CC2=CC=CC=C2C3)C1	REAL300004654028	0	54	0.0	-49.58	378.70	10.99	-38.59
O=C([O-])C1CCC[N@@H+](CC(=O)NC2C3CCC2CC2=CC=CC=C2C3)C1	REAL300004654028	1	54	0.0	-48.33	373.47	11.15	-37.18
CN1C=CC2=CC=C(NC(=O)C[N@@H+]3CCCC(C(=O)[O-])C3)C=C21	REAL300004654129	0	44	0.0	-49.96	337.44	8.63	-41.33
CN1C=CC2=CC=C(NC(=O)C[N@H+]3CCCC(C(=O)[O-])C3)C=C21	REAL300004654129	1	44	0.0	-52.10	338.57	9.06	-43.04
O=C([O-])C1CCC[N@@H+](CC(=O)NC2=CC=C(COCCO)C=C2)C1	REAL300004654243	0	48	0.0	-54.66	372.83	4.91	-49.75
O=C([O-])C1CCC[N@H+](CC(=O)NC2=CC=C(COCCO)C=C2)C1	REAL300004654243	1	48	0.0	-54.05	379.18	4.88	-49.17
O=C([O-])C1CCC[N@H+](CC(=O)NCC2=CC(=O)NC(=O)N2)C1	REAL300004654331	0	40	0.0	-60.94	325.91	1.49	-59.45
O=C([O-])C1CCC[N@@H+](CC(=O)NCC2=CC(=O)NC(=O)N2)C1	REAL300004654331	1	40	0.0	-57.61	319.72	1.47	-56.14
CC(C)(O)C1=CC=CC(NC(=O)C[N@@H+]2CCCC(C(=O)[O-])C2)=C1	REAL300004654426	0	47	0.0	-49.53	358.97	5.99	-43.54
CC(C)(O)C1=CC=CC(NC(=O)C[N@H+]2CCCC(C(=O)[O-])C2)=C1	REAL300004654426	1	47	0.0	-51.26	351.84	6.12	-45.14
CC1=CC(NC(=O)C[N@@H+]2CCCC(C(=O)[O-])C2)=CC=C1N1CCOCC1	REAL300004654548	0	53	0.0	-50.71	397.75	7.52	-43.19
CC1=CC(NC(=O)C[N@H+]2CCCC(C(=O)[O-])C2)=CC=C1N1CCOCC1	REAL300004654548	1	53	0.0	-51.89	392.52	7.51	-44.38
O=C([O-])C1CCC[N@H+](CC(=O)NC2=CC=CC=C2C2=CNN=C2)C1	REAL300004654660	0	44	0.0	-49.42	342.74	7.69	-41.73
O=C([O-])C1CCC[N@@H+](CC(=O)NC2=CC=CC=C2C2=CNN=C2)C1	REAL300004654660	1	44	0.0	-48.74	341.89	7.23	-41.51
COC1=CC=CC=C1N1CCC(NC(=O)C[N@@H+]2CCCC(C(=O)[O-])C2)C1	REAL300004654774	0	53	0.0	-49.36	390.87	6.23	-43.13
COC1=CC=CC=C1N1CCC(NC(=O)C[N@H+]2CCCC(C(=O)[O-])C2)C1	REAL300004654774	1	53	0.0	-51.78	396.46	6.80	-44.98
CC1=C(NC(=O)C[N@@H+]2CCCC(C(=O)[O-])C2)C=CC=C1N(C)C	REAL300004654882	0	48	0.0	-49.72	360.96	8.11	-41.61
CC1=C(NC(=O)C[N@H+]2CCCC(C(=O)[O-])C2)C=CC=C1N(C)C	REAL300004654882	1	48	0.0	-49.01	355.45	8.14	-40.87
CC(C)(CS(C)(=O)=O)NC(=O)C[N@@H+]1CCCC(C(=O)[O-])C1	REAL300004654980	1	45	0.0	-53.65	343.34	3.78	-49.87
CC(C)(CS(C)(=O)=O)NC(=O)C[N@H+]1CCCC(C(=O)[O-])C1	REAL300004654980	1	45	0.0	-50.31	337.85	3.82	-46.49
O=C([O-])C1CCC[N@H+](CC(=O)NC2CCN(C3=CC=CC=N3)C2)C1	REAL300004655090	0	48	0.0	-49.04	361.40	6.71	-42.33
O=C([O-])C1CCC[N@@H+](CC(=O)NC2CCN(C3=CC=CC=N3)C2)C1	REAL300004655090	1	48	0.0	-47.79	360.90	6.35	-41.44
C[NH+](C)CC1=CC=C(NC(=O)C2=CC=C(C(=O)[O-])C=C2)C=C1Cl	REAL300004655138	1	40	0.0	-74.85	341.15	9.45	-65.40
C[NH+](C)CC1=CC=C(NC(=O)C2=CC=CC(OCC(=O)[O-])=C2)C=C1Cl	REAL300004655139	1	44	0.0	-81.29	372.15	9.77	-71.52
C[NH+](C)CC1=CC=C(NC(=O)C2=CC=CC(C(=O)[O-])=C2)C=C1Cl	REAL300004655140	1	40	0.0	-84.82	341.31	9.45	-75.37
C[NH+](C)CC1=CC=C(NC(=O)C2=CC=C(C(=O)[O-])S2)C=C1Cl	REAL300004655141	1	37	0.0	-69.59	335.02	8.69	-60.90
C[NH+](C)CC1=CC=C(NC(=O)C2=CC=CC(C(=O)[O-])=N2)C=C1Cl	REAL300004655142	1	39	0.0	-68.36	339.16	7.79	-60.57
CC(SC1=CC=CC=C1C(=O)NC1=CC=C(C[NH+](C)C)C(Cl)=C1)C(=O)[O-]	REAL300004655143	1	47	0.0	-80.83	395.52	11.29	-69.54
C[NH+](C)CC1=CC=C(NC(=O)CCC2=CC=C(C(=O)[O-])C=C2)C=C1Cl	REAL300004655144	1	46	0.0	-77.07	386.85	11.01	-66.06
C[NH+](C)CC1=CC=C(NC(=O)C2=CC=NC(C(=O)[O-])=C2)C=C1Cl	REAL300004655145	1	39	0.0	-86.91	337.39	7.68	-79.23
C[NH+](C)CC1=CC=C(NC(=O)C=CC2=CC=C(C(=O)[O-])C=C2)C=C1Cl	REAL300004655146	1	44	0.0	-79.51	375.80	10.64	-68.87
C[NH+](C)CC1=CC=C(NC(=O)C2=CC(C(=O)[O-])=CC([N+](=O)[O-])=C2)C=C1Cl	REAL300004655147	1	42	0.0	-64.44	369.46	10.12	-54.32
C[NH+](C)CC1=CC=C(NC(=O)C2=CC(C(=O)[O-])=CC([N+](=O)[O-])=C2)C=C1Cl	REAL300004655148	1	42	0.0	-64.44	369.46	10.12	-54.32
C[NH+](C)CC1=CC=C(NC(=O)C2=CC(C(=O)[O-])=NN2C2=CC=CC=C2)C=C1Cl	REAL300004655149	1	47	0.0	-76.74	399.42	10.53	-66.21
C[NH+](C)CC1=CC=C(NC(=O)C2=CC=C(C(=O)[O-])O2)C=C1Cl	REAL300004655150	1	37	0.0	-66.80	327.46	7.86	-58.94
C[NH+](C)CC1=CC=C(NC(=O)CCC2=CC=CC=C2C(=O)[O-])C=C1Cl	REAL300004655151	1	46	0.0	-71.02	378.09	10.73	-60.29
CC1=CC(C(=O)NC2=CC=C(C[NH+](C)C)C(Cl)=C2)=CC(C)=C1OCC(=O)[O-]	REAL300004655152	1	50	0.0	-77.05	413.85	11.24	-65.81
C[NH+](C)CC1=CC=C(NC(=O)CC2=CC=CC(C(=O)[O-])=C2)C=C1Cl	REAL300004655153	1	43	0.0	-77.17	365.99	10.12	-67.05
C[NH+](C)CC1=CC=C(NC(=O)C2CCCC(C(=O)[O-])C2)C=C1Cl	REAL300004655154	1	46	0.0	-80.46	360.73	9.56	-70.90
C[NH+](C)CC1=CC=C(NC(=O)C2=CC=C(C(=O)[O-])N=C2)C=C1Cl	REAL300004655155	1	39	0.0	-75.30	337.02	7.67	-67.63
C[NH+](C)CC1=CC=C(NC(=O)C2=CC=C(C(=O)[O-])C=N2)C=C1Cl	REAL300004655156	1	39	0.0	-64.86	338.73	7.76	-57.10
C[NH+](C)CC1=CC=C(NC(=O)CC(C)(C)CC(=O)[O-])C=C1Cl	REAL300004655157	1	45	0.0	-72.13	350.08	8.93	-63.20
C[NH+](C)CC1=CC=C(NC(=O)C2=CC=C(C(=O)[O-])C=C2F)C=C1Cl	REAL300004655158	1	40	0.0	-75.38	345.31	9.55	-65.83
C[NH+](C)CC1=CC=C(NC(=O)C2=CN=C(C(=O)[O-])C=N2)C=C1Cl	REAL300004655159	1	38	0.0	-68.66	334.00	5.87	-62.79
C[NH+](C)CC1=CC=C(NC(=O)[C@H]2CC[C@H](C(=O)[O-])CC2)C=C1Cl	REAL300004655160	1	46	0.0	-71.11	366.08	9.71	-61.40
C[NH+](C)CC1=CC=C(NC(=O)C2CCC(C(=O)[O-])CC2)C=C1Cl	REAL300004655161	1	46	0.0	-74.36	360.59	9.61	-64.75
C[NH+](C)CC1=CC=C(NC(=O)CC2=CC=C(C(=O)[O-])C=C2)C=C1Cl	REAL300004655162	1	43	0.0	-83.00	365.61	10.18	-72.82
C[NH+](C)CC1=CC=C(NC(=O)CN2C=C(C(=O)[O-])N=N2)C=C1Cl	REAL300004655163	1	39	0.0	-82.24	343.10	6.14	-76.10
CC1=NC(C(=O)NC2=CC=C(C[NH+](C)C)C(Cl)=C2)=CC=C1C(=O)[O-]	REAL300004655164	1	42	0.0	-64.75	354.53	8.24	-56.51
C[NH+](C)CC1=CC=C(NC(=O)C2=CC=C(C(=O)[O-])C=C2)C=C1Cl	REAL300004655165	1	40	0.0	-74.85	341.15	9.45	-65.40
C[NH+](C)CC1=CC=C(NC(=O)[C@H]2CC[C@@H](C(=O)[O-])C2)C=C1Cl	REAL300004655166	1	43	0.0	-79.91	348.14	9.10	-70.81
C[NH+](C)CC1=CC=C(NC(=O)C2=CC=CC(CC(=O)[O-])=C2)C=C1Cl	REAL300004655167	1	43	0.0	-78.82	363.50	10.21	-68.61
C[NH+](C)CC1=CC=C(NC(=O)C2=C(CC(=O)[O-])OC=C2)C=C1Cl	REAL300004655168	1	40	0.0	-78.76	343.49	8.40	-70.36
CC1=COC(CC(=O)[O-])=C1C(=O)NC1=CC=C(C[NH+](C)C)C(Cl)=C1	REAL300004655169	1	43	0.0	-65.22	370.64	8.99	-56.23
C[NH+](C)CC1=CC=C(NC(=O)C2=CC(C(=O)[O-])=CC=N2)C=C1Cl	REAL300004655170	1	39	0.0	-73.82	338.33	7.80	-66.02
C[NH+](C)CC1=CC=C(NC(=O)C23CC(C(=O)[O-])(C2)C3)C=C1Cl	REAL300004655171	1	41	0.0	-74.07	344.74	9.01	-65.06
C[NH+](C)CC1=CC=C(NC(=O)C2(C(=O)[O-])CCC2)C=C1Cl	REAL300004655172	1	40	0.0	-60.40	328.35	8.43	-51.97
C[NH+](C)CC1=CC=C(NC(=O)CC2CCC(C(=O)[O-])CC2)C=C1Cl	REAL300004655173	1	49	0.0	-80.09	385.86	10.44	-69.65
C[NH+](C)CC1=CC=C(NC(=O)C23CCC(C(=O)[O-])(CC2)C3)C=C1Cl	REAL300004655174	1	47	0.0	-82.35	375.15	9.86	-72.49
C[NH+](C)CC1=CC=C(NC(=O)C23CCC(C(=O)[O-])(CC2)CC3)C=C1Cl	REAL300004655175	1	50	0.0	-75.59	384.61	10.41	-65.18
C[NH+](C)CC1=CC=C(NC(=O)CC(C)(C)CC(=O)[O-])C=C1Cl	REAL300004655176	1	45	0.0	-72.13	350.08	8.93	-63.20
CC(CC(=O)[O-])CC(=O)NC1=CC=C(C[NH+](C)C)C(Cl)=C1	REAL300004655177	1	42	0.0	-76.58	340.71	8.50	-68.08
C[NH+](C)CC1=CC=C(NC(=O)C2=CC=NC3=C(C(=O)[O-])C=NN32)C=C1Cl	REAL300004655178	1	42	0.0	-79.53	362.66	8.79	-70.74
C[NH+](C)CC1=CC=C(NC(=O)C2=C(CC(=O)[O-])C3=CC=CC=C3N2)C=C1Cl	REAL300004655179	1	47	0.0	-84.67	392.89	10.24	-74.43
C[NH+](C)CC1=CC=C(NC(=O)C2=NOC(C(=O)[O-])=C2)C=C1Cl	REAL300004655180	1	36	0.0	-65.90	322.16	7.02	-58.88
C[NH+](C)CC1=CC=C(NC(=O)C2(C(=O)[O-])CCCC2)C=C1Cl	REAL300004655181	1	43	0.0	-63.84	342.81	9.03	-54.81
CC1=C(C(=O)NC2=CC=C(C[NH+](C)C)C(Cl)=C2)C=C(C(=O)[O-])O1	REAL300004655182	1	40	0.0	-69.94	343.69	8.67	-61.27
CC1=C(C(=O)[O-])OC(C(=O)NC2=CC=C(C[NH+](C)C)C(Cl)=C2)=C1	REAL300004655183	1	40	0.0	-67.28	345.38	8.44	-58.84
C[NH+](C)CC1=CC=C(NC(=O)CN2C=C(C(=O)[O-])C=N2)C=C1Cl	REAL300004655184	1	40	0.0	-78.67	347.49	7.67	-71.00
C[NH+](C)CC1=CC=C(NC(=O)C2=CC=C(C=CC(=O)[O-])O2)C=C1Cl	REAL300004655185	1	41	0.0	-70.08	360.55	9.09	-60.99
C[NH+](C)CC1=CC=C(NC(=O)C2(C(=O)[O-])CC3(CCC3)C2)C=C1Cl	REAL300004655186	1	47	0.0	-63.92	372.70	10.17	-53.75
C[NH+](C)CC1=CC=C(NC(=O)C2=CC=C(OCC(=O)[O-])C=C2)C=C1Cl	REAL300004655187	1	44	0.0	-74.32	372.16	9.73	-64.59
C[NH+](C)CC1=CC=C(NC(=O)CCSCC(=O)[O-])C=C1Cl	REAL300004655188	1	40	0.0	-71.66	350.77	8.69	-62.97
C[NH+](C)CC1=CC=C(NC(=O)C2=CC=C(C(=O)[O-])C=N2)C=C1Cl	REAL300004655189	1	39	0.0	-64.86	338.73	7.76	-57.10
C[NH+](C)CC1=CC=C(NC(=O)COCC(=O)[O-])C=C1Cl	REAL300004655190	1	37	0.0	-80.45	320.24	7.23	-73.22
CN1N=C(C(=O)[O-])C=C1C(=O)NC1=CC=C(C[NH+](C)C)C(Cl)=C1	REAL300004655191	1	40	0.0	-78.55	340.95	7.37	-71.18
C[C@@H]1C[C@H](C(=O)NC2=CC=C(C[NH+](C)C)C(Cl)=C2)O[C@H]1C(=O)[O-]	REAL300004655192	1	44	0.0	-81.16	363.38	8.88	-72.28
C[NH+](C)CC1=CC=C(NC(=O)C(C)(C)CCC(=O)[O-])C=C1Cl	REAL300004655193	1	45	0.0	-79.46	359.31	9.00	-70.46
C[NH+](C)CC1=CC=C(NC(=O)C2=CC=C(CC(=O)[O-])C=C2)C=C1Cl	REAL300004655194	1	43	0.0	-73.05	363.25	10.28	-62.77
C[NH+](C)CC1=CC=C(NC(=O)C2=CC=C(C=CC(=O)[O-])C=C2)C=C1Cl	REAL300004655195	1	44	0.0	-76.18	373.37	10.78	-65.40
C[NH+](C)CC1=CC=C(NC(=O)C=CC2=CC(C(=O)[O-])=CO2)C=C1Cl	REAL300004655196	1	41	0.0	-75.55	360.07	8.96	-66.59
C[NH+](C)CC1=CC=C(NC(=O)C2=CC=CC=C2CCC(=O)[O-])C=C1Cl	REAL300004655197	1	46	0.0	-76.17	375.70	10.95	-65.22
C[NH+](C)CC1=CC=C(NC(=O)COCC2=C(C(=O)[O-])N=CO2)C=C1Cl	REAL300004655198	1	43	0.0	-85.42	374.09	5.12	-80.30
C[NH+](C)CC1=CC=C(NC(=O)C=CC2=CC=C(C(=O)[O-])O2)C=C1Cl	REAL300004655199	1	41	0.0	-73.08	361.73	9.26	-63.82
C[NH+](C)CC1=CC=C(NC(=O)[C@H]2CC[C@@H](C(=O)[O-])C2)C=C1Cl	REAL300004655200	1	43	0.0	-79.91	348.14	9.10	-70.81
CC1=CC=C(C(=O)NC2=CC=C(C[NH+](C)C)C(Cl)=C2)C=C1C(=O)[O-]	REAL300004655201	1	43	0.0	-83.23	360.32	10.14	-73.09
C[NH+](C)CC1=CC=C(NC(=O)C2=CN=CC(C(=O)[O-])=C2)C=C1Cl	REAL300004655202	1	39	0.0	-76.66	336.23	7.71	-68.95
CC1=NC=C(C(=O)[O-])C=C1C(=O)NC1=CC=C(C[NH+](C)C)C(Cl)=C1	REAL300004655203	1	42	0.0	-65.29	352.70	8.31	-56.98
C[NH+](C)CC1=CC=C(NC(=O)CN2C=CC(C(=O)[O-])=N2)C=C1Cl	REAL300004655204	1	40	0.0	-86.03	347.40	7.62	-78.41
C[NH+](C)CC1=CC=C(NC(=O)CCCN2C=CC(C(=O)[O-])=N2)C=C1Cl	REAL300004655205	1	46	0.0	-94.10	390.98	8.99	-85.11
C[NH+](C)CC1=CC=C(NC(=O)[C@H]2CC[C@H]2C(=O)[O-])C=C1Cl	REAL300004655206	1	40	0.0	-70.51	329.93	8.36	-62.15
C[NH+](C)CC1=CC=C(NC(=O)[C@H]2CC[C@@H](CCC(=O)[O-])O2)C=C1Cl	REAL300004655207	1	47	0.0	-75.98	385.07	9.32	-66.66
C[NH+](C)CC1=CC=C(NC(=O)CC[C@@H]2C[C@H](C(=O)[O-])CO2)C=C1Cl	REAL300004655208	1	47	0.0	-70.63	383.58	8.28	-62.35
C[NH+](C)CC1=CC=C(NC(=O)[C@H]2CC[C@H]2C(=O)[O-])C=C1Cl	REAL300004655209	1	40	0.0	-70.51	329.93	8.36	-62.15
CC1=C(C(=O)NC2=CC=C(C[NH+](C)C)C(Cl)=C2)OC(C(=O)[O-])=C1	REAL300004655210	1	40	0.0	-66.93	345.25	8.54	-58.39
C[NH+](C)CC1=CC=C(NC(=O)[C@@H]2C3C=CC(CC3)[C@@H]2C(=O)[O-])C=C1Cl	REAL300004655211	1	48	0.0	-64.10	372.56	10.55	-53.55
CC(C)C(C(=O)[O-])C(=O)NC1=CC=C(C[NH+](C)C)C(Cl)=C1	REAL300004655212	1	42	0.0	-65.86	341.91	8.52	-57.34
C[NH+](C)CC1=CC=C(NC(=O)[C@H]2CCCC[C@H]2C(=O)[O-])C=C1Cl	REAL300004655213	1	46	0.0	-71.92	354.64	10.14	-61.78
C[NH+](C)CC1=CC=C(NC(=O)C2(C(=O)[O-])CC2C2=CC=CC=C2)C=C1Cl	REAL300004655215	1	47	0.0	-58.32	380.85	11.26	-47.06
C[NH+](C)CC1=CC=C(NC(=O)C2=C(CC(=O)[O-])C3=CC=CC=C3N2)C=C1Cl	REAL300004655216	1	47	0.0	-84.67	392.89	10.24	-74.43
C[NH+](C)CC1=CC=C(NC(=O)CN2C=C(C(=O)[O-])C3=CC=CC=C32)C=C1Cl	REAL300004655217	1	47	0.0	-87.85	399.29	11.61	-76.24
C[NH+](C)CC1=CC=C(NC(=O)C2CC3(CC3C(=O)[O-])C2)C=C1Cl	REAL300004655218	1	44	0.0	-67.70	363.73	9.81	-57.89
C[NH+](C)CC1=CC=C(NC(=O)[C@H]2C[C@@H](C(=O)[O-])C2)C=C1Cl	REAL300004655219	1	40	0.0	-77.15	333.17	8.47	-68.68
CC(C)[C@@]1(C(=O)[O-])C[C@@H]1C(=O)NC1=CC=C(C[NH+](C)C)C(Cl)=C1	REAL300004655220	1	46	0.0	-76.28	368.88	10.48	-65.80
CC1=CC=C(C(=O)[O-])C=C1C(=O)NC1=CC=C(C[NH+](C)C)C(Cl)=C1	REAL300004655221	1	43	0.0	-67.51	356.61	10.20	-57.31
C[NH+](C)CC1=CC=C(NC(=O)C2CC(C)(C(=O)[O-])C2)C=C1Cl	REAL300004655222	1	43	0.0	-69.58	350.47	8.87	-60.71
C[NH+](C)CC1=CC=C(NC(=O)C2=C(C(=O)[O-])SC=C2)C=C1Cl	REAL300004655223	1	37	0.0	-82.69	327.58	9.36	-73.33
C[NH+](C)CC1=CC=C(NC(=O)C2=CC(C(=O)[O-])=NN2)C=C1Cl	REAL300004655224	1	37	0.0	-79.52	324.91	5.89	-73.63
CC1=C(C(=O)[O-])C=NC=C1C(=O)NC1=CC=C(C[NH+](C)C)C(Cl)=C1	REAL300004655225	1	42	0.0	-69.34	346.49	8.28	-61.06
CCCC(C(=O)[O-])C(=O)NC1=CC=C(C[NH+](C)C)C(Cl)=C1	REAL300004655226	1	42	0.0	-63.18	341.29	8.87	-54.31
CC1=CC(C(=O)[O-])=CC=C1C(=O)NC1=CC=C(C[NH+](C)C)C(Cl)=C1	REAL300004655227	1	43	0.0	-75.21	356.59	10.20	-65.01
C[NH+](C)CC1=CC=C(NC(=O)C2=CC=C(C(=O)[O-])C=C2Cl)C=C1Cl	REAL300004655228	1	40	0.0	-73.79	353.28	9.99	-63.80
C[NH+](C)CC1=CC=C(NC(=O)C2CC3(CC(C(=O)[O-])C3)C2)C=C1Cl	REAL300004655229	1	47	0.0	-75.70	381.87	10.36	-65.34
COC1=CC(C(=O)[O-])=NC(C(=O)NC2=CC=C(C[NH+](C)C)C(Cl)=C2)=C1	REAL300004655230	1	43	0.0	-65.79	368.91	7.10	-58.69
CN1C(C(=O)[O-])=CC=C1C(=O)NC1=CC=C(C[NH+](C)C)C(Cl)=C1	REAL300004655231	1	41	0.0	-74.71	343.84	8.67	-66.04
C[NH+](C)CC1=CC=C(NC(=O)C2(C(=O)[O-])CC=CC2)C=C1Cl	REAL300004655232	1	41	0.0	-61.86	337.72	8.95	-52.91
C[NH+](C)CC1=CC=C(NC(=O)C2=CC=C(CCC(=O)[O-])C=C2)C=C1Cl	REAL300004655233	1	46	0.0	-73.80	384.74	11.04	-62.76
CC1=C(C(=O)[O-])C(C(=O)NC2=CC=C(C[NH+](C)C)C(Cl)=C2)=NN1	REAL300004655234	1	40	0.0	-80.48	339.19	7.30	-73.18
C[NH+](C)CC1=CC=C(NC(=O)CC2(CC(=O)[O-])CC2)C=C1Cl	REAL300004655235	1	43	0.0	-69.66	353.29	9.20	-60.46
C[NH+](C)CC1=CC=C(NC(=O)C2CC3(C2)C(C(=O)[O-])C3(F)F)C=C1Cl	REAL300004655236	1	44	0.0	-74.54	375.38	9.95	-64.59
C[NH+](C)CC1=CC=C(NC(=O)C2=CSC(C(=O)[O-])=N2)C=C1Cl	REAL300004655237	1	36	0.0	-64.82	330.66	6.65	-58.17
COC(C(=O)[O-])C(=O)NC1=CC=C(C[NH+](C)C)C(Cl)=C1	REAL300004655238	1	37	0.0	-65.37	316.46	7.08	-58.29
C[NH+](C)CC1=CC=C(NC(=O)[C@@]2(C)C[C@H]2C(=O)[O-])C=C1Cl	REAL300004655239	1	40	0.0	-64.52	333.53	8.72	-55.80
CC1=C(C(=O)NC2=CC=C(C[NH+](C)C)C(Cl)=C2)C=C(C(=O)[O-])S1	REAL300004655240	1	40	0.0	-67.86	350.29	9.33	-58.53
C[NH+](C)CC1=CC=C(NC(=O)C2=CC3=C(SC(C(=O)[O-])=C3)S2)C=C1Cl	REAL300004655241	1	40	0.0	-75.66	370.61	10.07	-65.59
COC1=CC(C(=O)[O-])=C(Cl)C(C(=O)NC2=CC=C(C[NH+](C)C)C(Cl)=C2)=C1	REAL300004655242	1	44	0.0	-77.88	378.76	9.14	-68.74
CC1=C(C(=O)[O-])C=CC(F)=C1C(=O)NC1=CC=C(C[NH+](C)C)C(Cl)=C1	REAL300004655243	1	43	0.0	-70.15	369.28	9.86	-60.29
C[NH+](C)CC1=CC=C(NC(=O)C2=CC3=C(C(=O)[O-])C=CC=C3S2)C=C1Cl	REAL300004655244	1	43	0.0	-84.12	376.20	10.75	-73.37
C[NH+](C)CC1=CC=C(NC(=O)CCC2=CC=CN=C2C(=O)[O-])C=C1Cl	REAL300004655245	1	45	0.0	-74.31	374.60	8.94	-65.37
C[NH+](C)CC1=CC=C(NC(=O)C23CC(C(=O)[O-])(C2)CO3)C=C1Cl	REAL300004655246	1	42	0.0	-65.96	351.54	7.04	-58.92
C[NH+](C)CC1=CC=C(NC(=O)/C=C/C2=CC=C(C(=O)[O-])C=C2)C=C1Cl	REAL300004655247	1	44	0.0	-78.51	375.84	10.68	-67.83
CC1CC1(C(=O)[O-])C(=O)NC1=CC=C(C[NH+](C)C)C(Cl)=C1	REAL300004655248	1	40	0.0	-62.72	332.29	8.60	-54.12
C[NH+](C)CC1=CC=C(NC(=O)C2(C(=O)[O-])CC3(CCC3)C2)C=C1Cl	REAL300004655249	1	47	0.0	-63.92	372.70	10.17	-53.75
CN1N=CC(C(=O)[O-])=C1C(=O)NC1=CC=C(C[NH+](C)C)C(Cl)=C1	REAL300004655250	1	40	0.0	-74.29	337.08	8.14	-66.15
C[NH+](C)CC1=CC=C(NC(=O)C2=CC3=C(N2)C(C(=O)[O-])=CS3)C=C1Cl	REAL300004655251	1	41	0.0	-69.10	365.97	8.51	-60.59
C[NH+](C)CC1=CC=C(NC(=O)C2=CC3=C(C=C(C(=O)[O-])S3)N2)C=C1Cl	REAL300004655252	1	41	0.0	-76.56	366.65	8.61	-67.95
C[NH+](C)CC1=CC=C(NC(=O)C2=CC3=C(N2)C(C(=O)[O-])=CO3)C=C1Cl	REAL300004655253	1	41	0.0	-69.97	357.55	7.67	-62.30
CC1=C(C(=O)[O-])C=CC=C1C(=O)NC1=CC=C(C[NH+](C)C)C(Cl)=C1	REAL300004655254	1	43	0.0	-80.38	350.98	10.04	-70.34
C[NH+](C)CC1=CC=C(NC(=O)C=CC2=CC=C(C(=O)[O-])N=C2)C=C1Cl	REAL300004655255	1	43	0.0	-80.01	371.20	8.92	-71.09
C=C1CCC1(C(=O)[O-])C(=O)NC1=CC=C(C[NH+](C)C)C(Cl)=C1	REAL300004655256	1	41	0.0	-66.85	343.17	8.74	-58.11
C[NH+](C)CC1=CC=C(NC(=O)C2=CC(C(=O)[O-])=CS2)C=C1Cl	REAL300004655257	1	37	0.0	-79.60	334.01	8.51	-71.09
C[NH+](C)CC1=CC=C(NC(=O)[C@@H]2[C@H]3CC[C@H](O3)[C@@H]2C(=O)[O-])C=C1Cl	REAL300004655258	1	45	0.0	-67.16	361.30	7.87	-59.29
C[NH+](C)CC1=CC=C(NC(=O)C2=CC=CC3=C(C(=O)[O-])C=CC=C23)C=C1Cl	REAL300004655259	1	46	0.0	-81.05	377.37	11.53	-69.52
CC(C)[C@]1(C(=O)NC2=CC=C(C[NH+](C)C)C(Cl)=C2)C[C@H]1C(=O)[O-]	REAL300004655260	1	46	0.0	-65.51	371.59	9.51	-56.00
CC1=CC(C(=O)[O-])=CC=C1CC(=O)NC1=CC=C(C[NH+](C)C)C(Cl)=C1	REAL300004655261	1	46	0.0	-79.77	382.16	10.62	-69.15
C[NH+](C)CC1=CC=C(NC(=O)CC2=CC(C(=O)[O-])=CS2)C=C1Cl	REAL300004655262	1	40	0.0	-76.21	357.53	9.27	-66.94
C[NH+](C)CC1=CC=C(NC(=O)CC2=CC=C(C(=O)[O-])C(F)=C2)C=C1Cl	REAL300004655263	1	43	0.0	-83.58	370.49	10.18	-73.40
C[NH+](C)CC1=CC=C(NC(=O)[C@H]2[C@@H](C(=O)[O-])C2(C)C)C=C1Cl	REAL300004655264	1	43	0.0	-67.75	347.80	9.00	-58.75
C[NH+](C)CC1=CC=C(NC(=O)C2=C3CCCCC3=C(C(=O)[O-])S2)C=C1Cl	REAL300004655265	1	47	0.0	-69.03	390.05	11.06	-57.97
C[NH+](C)CC1=CC=C(NC(=O)C23CCC(C(=O)[O-])(CC2)CC3)C=C1Cl	REAL300004655266	1	50	0.0	-75.59	384.61	10.41	-65.18
O=C([O-])C1CCC[N@@H+](CC(=O)NCCC2(O)CCOCC2)C1	REAL300004655310	0	48	0.0	-49.29	347.76	2.95	-46.34
O=C([O-])C1CCC[N@H+](CC(=O)NCCC2(O)CCOCC2)C1	REAL300004655310	1	48	0.0	-50.17	353.97	2.97	-47.20
O=C([O-])C1=CC=C(C(=O)NC2=CC=CC(C[N@H+]3CCC(O)C3)=C2)C=C1	REAL300004655343	0	45	0.0	-78.84	364.14	6.83	-72.01
O=C([O-])C1=CC=C(C(=O)NC2=CC=CC(C[N@@H+]3CCC(O)C3)=C2)C=C1	REAL300004655343	1	45	0.0	-80.15	362.63	6.67	-73.48
O=C([O-])COC1=CC=CC(C(=O)NC2=CC=CC(C[N@H+]3CCC(O)C3)=C2)=C1	REAL300004655344	0	49	0.0	-84.26	395.24	7.09	-77.17
O=C([O-])COC1=CC=CC(C(=O)NC2=CC=CC(C[N@@H+]3CCC(O)C3)=C2)=C1	REAL300004655344	1	49	0.0	-87.60	393.72	6.95	-80.65
O=C([O-])C1=CC=CC(C(=O)NC2=CC=CC(C[N@H+]3CCC(O)C3)=C2)=C1	REAL300004655345	0	45	0.0	-87.40	364.16	6.82	-80.58
O=C([O-])C1=CC=CC(C(=O)NC2=CC=CC(C[N@@H+]3CCC(O)C3)=C2)=C1	REAL300004655345	1	45	0.0	-90.99	362.64	6.68	-84.31
O=C([O-])C1=CC=C(C(=O)NC2=CC=CC(C[N@H+]3CCC(O)C3)=C2)S1	REAL300004655346	0	42	0.0	-71.67	358.80	5.98	-65.69
O=C([O-])C1=CC=C(C(=O)NC2=CC=CC(C[N@@H+]3CCC(O)C3)=C2)S1	REAL300004655346	1	42	0.0	-72.95	356.92	5.85	-67.10
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CC(C)(CCC(=O)[O-])C(=O)NC1=CC=CC(C[N@@H+]2CCC(O)C2)=C1	REAL300004655400	0	50	0.0	-85.23	380.64	6.23	-79.00
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CC1=CC=C(C(=O)NC2=CC=CC(C[N@@H+]3CCC(O)C3)=C2)C=C1C(=O)[O-]	REAL300004655408	0	48	0.0	-90.50	378.69	7.21	-83.29
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O=C([O-])[C@@H]1C[C@@H]1C(=O)NC1=CC=CC(C[N@H+]2CCC(O)C2)=C1	REAL300004655417	0	42	0.0	-89.36	336.54	6.19	-83.17
O=C([O-])[C@@H]1C[C@@H]1C(=O)NC1=CC=CC(C[N@@H+]2CCC(O)C2)=C1	REAL300004655417	1	42	0.0	-81.76	335.95	5.86	-75.90
CC1=C(C(=O)NC2=CC=CC(C[N@@H+]3CCC(O)C3)=C2)OC(C(=O)[O-])=C1	REAL300004655418	0	45	0.0	-68.02	366.60	5.77	-62.25
CC1=C(C(=O)NC2=CC=CC(C[N@H+]3CCC(O)C3)=C2)OC(C(=O)[O-])=C1	REAL300004655418	1	45	0.0	-64.41	368.37	5.90	-58.51
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CCC(C(=O)[O-])C(=O)NC1=CC=CC(C[N@@H+]2CCC(O)C2)=C1	REAL300004655420	0	44	0.0	-69.66	347.53	5.11	-64.55
CCC(C(=O)[O-])C(=O)NC1=CC=CC(C[N@H+]2CCC(O)C2)=C1	REAL300004655420	1	44	0.0	-63.62	349.19	5.24	-58.38
CC(C)C(C(=O)[O-])C(=O)NC1=CC=CC(C[N@@H+]2CCC(O)C2)=C1	REAL300004655421	0	47	0.0	-65.86	354.68	5.74	-60.12
CC(C)C(C(=O)[O-])C(=O)NC1=CC=CC(C[N@H+]2CCC(O)C2)=C1	REAL300004655421	1	47	0.0	-65.37	359.39	5.84	-59.53
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CC(C)[C@@]1(C(=O)[O-])C[C@@H]1C(=O)NC1=CC=CC(C[N@@H+]2CCC(O)C2)=C1	REAL300004655430	0	51	0.0	-90.52	393.43	7.80	-82.72
CC(C)[C@@]1(C(=O)[O-])C[C@@H]1C(=O)NC1=CC=CC(C[N@H+]2CCC(O)C2)=C1	REAL300004655430	1	51	0.0	-71.43	393.09	7.87	-63.56
CC1=CC=C(C(=O)[O-])C=C1C(=O)NC1=CC=CC(C[N@@H+]2CCC(O)C2)=C1	REAL300004655431	0	48	0.0	-67.85	378.50	7.37	-60.48
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CC1(C(=O)[O-])CC(C(=O)NC2=CC=CC(C[N@@H+]3CCC(O)C3)=C2)C1	REAL300004655432	0	48	0.0	-83.63	374.02	6.14	-77.49
CC1(C(=O)[O-])CC(C(=O)NC2=CC=CC(C[N@H+]3CCC(O)C3)=C2)C1	REAL300004655432	1	48	0.0	-82.56	374.21	6.24	-76.32
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CC(C)[C@]1(C(=O)NC2=CC=CC(C[N@@H+]3CCC(O)C3)=C2)C[C@H]1C(=O)[O-]	REAL300004655468	0	51	0.0	-75.67	393.59	6.79	-68.88
CC(C)[C@]1(C(=O)NC2=CC=CC(C[N@H+]3CCC(O)C3)=C2)C[C@H]1C(=O)[O-]	REAL300004655468	1	51	0.0	-81.04	394.09	6.84	-74.20
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CC1(C)[C@H](C(=O)[O-])[C@@H]1C(=O)NC1=CC=CC(C[N@@H+]2CCC(O)C2)=C1	REAL300004655472	0	48	0.0	-69.61	368.98	6.23	-63.38
CC1(C)[C@H](C(=O)[O-])[C@@H]1C(=O)NC1=CC=CC(C[N@H+]2CCC(O)C2)=C1	REAL300004655472	1	48	0.0	-66.32	371.10	6.35	-59.97
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O=C([O-])C12CCC(C(=O)NC3=CC=CC(C[N@@H+]4CCC(O)C4)=C3)(CC1)CC2	REAL300004655473	1	55	0.0	-72.07	408.19	7.72	-64.35
CC(CC[NH+]1CCN(C)CC1)NC(=O)C1=CC=C(C(=O)[O-])C=C1	REAL300004655474	0	48	0.0	-76.95	372.36	6.57	-70.38
CC(CCN1CC[NH+](C)CC1)NC(=O)C1=CC=C(C(=O)[O-])C=C1	REAL300004655474	1	48	0.0	-73.42	372.75	6.68	-66.74
CC(CC[NH+]1CCN(C)CC1)NC(=O)C1=CC=CC(OCC(=O)[O-])=C1	REAL300004655475	0	52	0.0	-84.91	403.44	6.84	-78.07
CC(CCN1CC[NH+](C)CC1)NC(=O)C1=CC=CC(OCC(=O)[O-])=C1	REAL300004655475	1	52	0.0	-83.51	403.84	6.95	-76.56
CC(CC[NH+]1CCN(C)CC1)NC(=O)C1=CC=CC(C(=O)[O-])=C1	REAL300004655476	0	48	0.0	-88.08	372.37	6.57	-81.51
CC(CCN1CC[NH+](C)CC1)NC(=O)C1=CC=CC(C(=O)[O-])=C1	REAL300004655476	1	48	0.0	-85.09	372.76	6.67	-78.42
CC(CC[NH+]1CCN(C)CC1)NC(=O)C1=CC=C(C(=O)[O-])S1	REAL300004655477	0	45	0.0	-68.35	366.66	5.73	-62.62
CC(CCN1CC[NH+](C)CC1)NC(=O)C1=CC=C(C(=O)[O-])S1	REAL300004655477	1	45	0.0	-65.96	367.06	5.83	-60.13
CC(CC[NH+]1CCN(C)CC1)NC(=O)C1=CC=CC(C(=O)[O-])=N1	REAL300004655478	0	47	0.0	-58.10	370.49	4.84	-53.26
CC(CCN1CC[NH+](C)CC1)NC(=O)C1=CC=CC(C(=O)[O-])=N1	REAL300004655478	1	47	0.0	-60.36	370.88	4.94	-55.42
CC(CC[NH+]1CCN(C)CC1)NC(=O)C1=CC=CC=C1SC(C)C(=O)[O-]	REAL300004655479	0	55	0.0	-85.78	424.93	8.33	-77.45
CC(CCN1CC[NH+](C)CC1)NC(=O)C1=CC=CC=C1SC(C)C(=O)[O-]	REAL300004655479	1	55	0.0	-87.14	425.32	8.44	-78.70
CCOC1=CC(C(=O)NC(C)CC[NH+]2CCN(C)CC2)=CC=C1OCC(=O)[O-]	REAL300004655480	0	59	0.0	-82.17	454.44	7.53	-74.64
CCOC1=CC(C(=O)NC(C)CCN2CC[NH+](C)CC2)=CC=C1OCC(=O)[O-]	REAL300004655480	1	59	0.0	-78.97	454.83	7.63	-71.34
CC(CC[NH+]1CCN(C)CC1)NC(=O)CCC1=CC=C(C(=O)[O-])C=C1	REAL300004655481	0	54	0.0	-80.87	418.44	8.05	-72.82
CC(CCN1CC[NH+](C)CC1)NC(=O)CCC1=CC=C(C(=O)[O-])C=C1	REAL300004655481	1	54	0.0	-78.29	418.83	8.16	-70.13
CC(CC[NH+]1CCN(C)CC1)NC(=O)C1=CC=NC(C(=O)[O-])=C1	REAL300004655482	0	47	0.0	-90.29	368.46	4.80	-85.49
CC(CCN1CC[NH+](C)CC1)NC(=O)C1=CC=NC(C(=O)[O-])=C1	REAL300004655482	1	47	0.0	-86.47	368.85	4.90	-81.57
CC(CC[NH+]1CCN(C)CC1)NC(=O)C=CC1=CC=C(C(=O)[O-])C=C1	REAL300004655483	0	52	0.0	-80.92	406.89	7.75	-73.17
CC(CCN1CC[NH+](C)CC1)NC(=O)C=CC1=CC=C(C(=O)[O-])C=C1	REAL300004655483	1	52	0.0	-77.94	407.28	7.86	-70.08
CC(CC[NH+]1CCN(C)CC1)NC(=O)C1=CC(C(=O)[O-])=CC([N+](=O)[O-])=C1	REAL300004655484	0	50	0.0	-78.62	400.53	7.23	-71.39
CC(CCN1CC[NH+](C)CC1)NC(=O)C1=CC(C(=O)[O-])=CC([N+](=O)[O-])=C1	REAL300004655484	1	50	0.0	-61.38	400.93	7.34	-54.04
CC(CC[NH+]1CCN(C)CC1)NC(=O)C1=CC(C(=O)[O-])=CC([N+](=O)[O-])=C1	REAL300004655485	0	50	0.0	-78.62	400.53	7.23	-71.39
CC(CCN1CC[NH+](C)CC1)NC(=O)C1=CC(C(=O)[O-])=CC([N+](=O)[O-])=C1	REAL300004655485	1	50	0.0	-61.38	400.93	7.34	-54.04
CC1=C(C(=O)[O-])C=NN1C1=CC=C(C(=O)NC(C)CC[NH+]2CCN(C)CC2)C=C1	REAL300004655486	0	58	0.0	-83.61	447.36	8.13	-75.48
CC1=C(C(=O)[O-])C=NN1C1=CC=C(C(=O)NC(C)CCN2CC[NH+](C)CC2)C=C1	REAL300004655486	1	58	0.0	-79.11	447.74	8.24	-70.87
CC(CC[NH+]1CCN(C)CC1)NC(=O)C1=CC(C(=O)[O-])=NN1C1=CC=CC=C1	REAL300004655487	0	55	0.0	-73.42	430.65	7.61	-65.81
CC(CCN1CC[NH+](C)CC1)NC(=O)C1=CC(C(=O)[O-])=NN1C1=CC=CC=C1	REAL300004655487	1	55	0.0	-73.92	430.82	7.69	-66.23
CC(CC[NH+]1CCN(C)CC1)NC(=O)C1=CC=C(C(=O)[O-])O1	REAL300004655488	0	45	0.0	-61.03	358.81	4.96	-56.07
CC(CCN1CC[NH+](C)CC1)NC(=O)C1=CC=C(C(=O)[O-])O1	REAL300004655488	1	45	0.0	-60.92	359.19	5.07	-55.85
CC(CC[NH+]1CCN(C)CC1)NC(=O)CCC1=CC=CC=C1C(=O)[O-]	REAL300004655489	0	54	0.0	-75.73	409.89	7.79	-67.94
CC(CCN1CC[NH+](C)CC1)NC(=O)CCC1=CC=CC=C1C(=O)[O-]	REAL300004655489	1	54	0.0	-71.30	410.18	7.89	-63.41
CC1=CC(C(=O)NC(C)CC[NH+]2CCN(C)CC2)=CC(C)=C1OCC(=O)[O-]	REAL300004655490	0	58	0.0	-79.23	447.46	8.40	-70.83
CC1=CC(C(=O)NC(C)CCN2CC[NH+](C)CC2)=CC(C)=C1OCC(=O)[O-]	REAL300004655490	1	58	0.0	-76.15	447.86	8.52	-67.63
CC(CC[NH+]1CCN(C)CC1)NC(=O)CC1=CC=CC(C(=O)[O-])=C1	REAL300004655491	0	51	0.0	-89.18	397.04	7.23	-81.95
CC(CCN1CC[NH+](C)CC1)NC(=O)CC1=CC=CC(C(=O)[O-])=C1	REAL300004655491	1	51	0.0	-81.82	397.43	7.34	-74.48
CC(CC[NH+]1CCN(C)CC1)NC(=O)C1CCCC(C(=O)[O-])C1	REAL300004655492	0	54	0.0	-86.27	391.96	6.64	-79.63
CC(CCN1CC[NH+](C)CC1)NC(=O)C1CCCC(C(=O)[O-])C1	REAL300004655492	1	54	0.0	-85.07	392.36	6.75	-78.32
CC(CC[NH+]1CCN(C)CC1)NC(=O)C1=CC=C(C(=O)[O-])N=C1	REAL300004655493	0	47	0.0	-76.20	368.24	4.78	-71.42
CC(CCN1CC[NH+](C)CC1)NC(=O)C1=CC=C(C(=O)[O-])N=C1	REAL300004655493	1	47	0.0	-73.61	368.64	4.88	-68.73
CC(CC[NH+]1CCN(C)CC1)NC(=O)C1=CC=C(C(=O)[O-])C=N1	REAL300004655494	0	47	0.0	-65.38	369.78	4.84	-60.54
CC(CCN1CC[NH+](C)CC1)NC(=O)C1=CC=C(C(=O)[O-])C=N1	REAL300004655494	1	47	0.0	-63.88	370.17	4.95	-58.93
CC(CC[NH+]1CCN(C)CC1)NC(=O)CC(C)(C)CC(=O)[O-]	REAL300004655495	0	53	0.0	-75.36	381.02	5.95	-69.41
CC(CCN1CC[NH+](C)CC1)NC(=O)CC(C)(C)CC(=O)[O-]	REAL300004655495	1	53	0.0	-74.96	381.92	6.11	-68.85
CC(CC[NH+]1CCN(C)CC1)NC(=O)C1=CC=C(C(=O)[O-])C=C1F	REAL300004655496	0	48	0.0	-77.69	376.89	6.63	-71.06
CC(CCN1CC[NH+](C)CC1)NC(=O)C1=CC=C(C(=O)[O-])C=C1F	REAL300004655496	1	48	0.0	-74.23	377.28	6.75	-67.48
CC(CC[NH+]1CCN(C)CC1)NC(=O)C1=CN=C(C(=O)[O-])C=N1	REAL300004655497	0	46	0.0	-68.22	365.36	2.97	-65.25
CC(CCN1CC[NH+](C)CC1)NC(=O)C1=CN=C(C(=O)[O-])C=N1	REAL300004655497	1	46	0.0	-66.24	365.74	3.08	-63.16
CC(CC[NH+]1CCN(C)CC1)NC(=O)[C@H]1CC[C@H](C(=O)[O-])CC1	REAL300004655498	0	54	0.0	-75.50	397.16	6.76	-68.74
CC(CCN1CC[NH+](C)CC1)NC(=O)[C@H]1CC[C@H](C(=O)[O-])CC1	REAL300004655498	1	54	0.0	-72.75	397.56	6.88	-65.87
CC(CC[NH+]1CCN(C)CC1)NC(=O)C1CCC(C(=O)[O-])CC1	REAL300004655499	0	54	0.0	-75.11	391.97	6.65	-68.46
CC(CCN1CC[NH+](C)CC1)NC(=O)C1CCC(C(=O)[O-])CC1	REAL300004655499	1	54	0.0	-84.38	392.36	6.76	-77.62
CC(CC[NH+]1CCN(C)CC1)NC(=O)CC1=CC=C(C(=O)[O-])C=C1	REAL300004655500	0	51	0.0	-89.15	397.04	7.24	-81.91
CC(CCN1CC[NH+](C)CC1)NC(=O)CC1=CC=C(C(=O)[O-])C=C1	REAL300004655500	1	51	0.0	-87.38	397.43	7.35	-80.03
CC(CC[NH+]1CCN(C)CC1)NC(=O)CN1C=C(C(=O)[O-])N=N1	REAL300004655501	0	47	0.0	-89.69	374.19	3.23	-86.46
CC(CCN1CC[NH+](C)CC1)NC(=O)CN1C=C(C(=O)[O-])N=N1	REAL300004655501	1	47	0.0	-87.72	374.58	3.33	-84.39
CC1=NC(C(=O)NC(C)CC[NH+]2CCN(C)CC2)=CC=C1C(=O)[O-]	REAL300004655502	0	50	0.0	-65.71	386.04	5.36	-60.35
CC1=NC(C(=O)NC(C)CCN2CC[NH+](C)CC2)=CC=C1C(=O)[O-]	REAL300004655502	1	50	0.0	-65.74	386.43	5.46	-60.28
CC(CC[NH+]1CCN(C)CC1)NC(=O)C1=CC(Br)=CC(C(=O)[O-])=C1	REAL300004655503	0	48	0.0	-80.05	393.66	7.17	-72.88
CC(CCN1CC[NH+](C)CC1)NC(=O)C1=CC(Br)=CC(C(=O)[O-])=C1	REAL300004655503	1	48	0.0	-77.35	394.05	7.28	-70.07
CC(CC[NH+]1CCN(C)CC1)NC(=O)C1=CC=C(C(=O)[O-])C=C1	REAL300004655504	0	48	0.0	-76.95	372.36	6.57	-70.38
CC(CCN1CC[NH+](C)CC1)NC(=O)C1=CC=C(C(=O)[O-])C=C1	REAL300004655504	1	48	0.0	-73.42	372.75	6.68	-66.74
CC(CC[NH+]1CCN(C)CC1)NC(=O)[C@H]1CC[C@@H](C(=O)[O-])C1	REAL300004655505	0	51	0.0	-81.89	380.81	6.12	-75.77
CC(CCN1CC[NH+](C)CC1)NC(=O)[C@H]1CC[C@@H](C(=O)[O-])C1	REAL300004655505	1	51	0.0	-82.85	380.54	6.26	-76.59
CC(CC[NH+]1CCN(C)CC1)NC(=O)C1=CC=CC(CC(=O)[O-])=C1	REAL300004655506	0	51	0.0	-81.85	394.56	7.32	-74.53
CC(CCN1CC[NH+](C)CC1)NC(=O)C1=CC=CC(CC(=O)[O-])=C1	REAL300004655506	1	51	0.0	-78.09	394.95	7.43	-70.66
CC(CC[NH+]1CCN(C)CC1)NC(=O)C1=CC=CC=C1C1=CC=CC=C1C(=O)[O-]	REAL300004655507	0	58	0.0	-67.41	438.43	9.93	-57.48
CC(CCN1CC[NH+](C)CC1)NC(=O)C1=CC=CC=C1C1=CC=CC=C1C(=O)[O-]	REAL300004655507	1	58	0.0	-83.56	438.93	9.99	-73.57
CC(CC[NH+]1CCN(C)CC1)NC(=O)C1=C(CC(=O)[O-])OC=C1	REAL300004655508	0	48	0.0	-80.86	374.80	5.47	-75.39
CC(CCN1CC[NH+](C)CC1)NC(=O)C1=C(CC(=O)[O-])OC=C1	REAL300004655508	1	48	0.0	-82.92	375.19	5.58	-77.34
CC1=COC(CC(=O)[O-])=C1C(=O)NC(C)CC[NH+]1CCN(C)CC1	REAL300004655509	0	51	0.0	-72.53	401.66	6.09	-66.44
CC1=COC(CC(=O)[O-])=C1C(=O)NC(C)CCN1CC[NH+](C)CC1	REAL300004655509	1	51	0.0	-65.96	402.06	6.21	-59.75
CC(CC[NH+]1CCN(C)CC1)NC(=O)C1=CC(C(=O)[O-])=CC=N1	REAL300004655510	0	47	0.0	-74.16	369.97	4.86	-69.30
CC(CCN1CC[NH+](C)CC1)NC(=O)C1=CC(C(=O)[O-])=CC=N1	REAL300004655510	1	47	0.0	-74.47	370.36	4.97	-69.50
CC(CC[NH+]1CCN(C)CC1)NC(=O)C12CC(C(=O)[O-])(C1)C2	REAL300004655511	0	49	0.0	-74.45	375.80	6.13	-68.32
CC(CCN1CC[NH+](C)CC1)NC(=O)C12CC(C(=O)[O-])(C1)C2	REAL300004655511	1	49	0.0	-72.56	376.19	6.24	-66.32
CC(CC[NH+]1CCN(C)CC1)NC(=O)CC1CCC(C(=O)[O-])CC1	REAL300004655512	0	57	0.0	-69.89	410.02	7.31	-62.58
CC(CCN1CC[NH+](C)CC1)NC(=O)CC1CCC(C(=O)[O-])CC1	REAL300004655512	1	57	0.0	-80.98	417.57	7.61	-73.37
CC(CC[NH+]1CCN(C)CC1)NC(=O)C12CCC(C(=O)[O-])(CC1)C2	REAL300004655513	0	55	0.0	-86.06	406.33	6.95	-79.11
CC(CCN1CC[NH+](C)CC1)NC(=O)C12CCC(C(=O)[O-])(CC1)C2	REAL300004655513	1	55	0.0	-82.43	406.86	7.07	-75.36
CC(CC[NH+]1CCN(C)CC1)NC(=O)C12CCC(C(=O)[O-])(CC1)CC2	REAL300004655514	0	58	0.0	-78.92	415.94	7.46	-71.46
CC(CCN1CC[NH+](C)CC1)NC(=O)C12CCC(C(=O)[O-])(CC1)CC2	REAL300004655514	1	58	0.0	-75.07	416.32	7.57	-67.50
CC(CC[NH+]1CCN(C)CC1)NC(=O)CC(C)(C)CC(=O)[O-]	REAL300004655515	0	53	0.0	-75.36	381.02	5.95	-69.41
CC(CCN1CC[NH+](C)CC1)NC(=O)CC(C)(C)CC(=O)[O-]	REAL300004655515	1	53	0.0	-74.96	381.92	6.11	-68.85
CC(CC[NH+]1CCN(C)CC1)NC(=O)C1=CC=NC2=C(C(=O)[O-])C=NN21	REAL300004655516	0	50	0.0	-73.52	394.23	5.86	-67.66
CC(CCN1CC[NH+](C)CC1)NC(=O)C1=CC=NC2=C(C(=O)[O-])C=NN21	REAL300004655516	1	50	0.0	-72.83	394.62	5.97	-66.86
CC(CC[NH+]1CCN(C)CC1)NC(=O)C1=C(CC(=O)[O-])C2=CC=CC=C2N1	REAL300004655517	0	55	0.0	-81.58	424.51	7.27	-74.31
CC(CCN1CC[NH+](C)CC1)NC(=O)C1=C(CC(=O)[O-])C2=CC=CC=C2N1	REAL300004655517	1	55	0.0	-85.72	424.91	7.38	-78.34
CC(CCN1CC[NH+](C)CC1)NC(=O)C1=NOC(C(=O)[O-])=C1	REAL300004655518	0	44	0.0	-64.21	353.63	4.25	-59.96
CC(CC[NH+]1CCN(C)CC1)NC(=O)C1=NOC(C(=O)[O-])=C1	REAL300004655518	1	44	0.0	-64.03	353.23	4.14	-59.89
CC(CC[NH+]1CCN(C)CC1)NC(=O)C1(C(=O)[O-])CCCC1	REAL300004655519	0	51	0.0	-62.86	376.53	6.23	-56.63
CC(CCN1CC[NH+](C)CC1)NC(=O)C1(C(=O)[O-])CCCC1	REAL300004655519	1	51	0.0	-65.18	375.76	6.20	-58.98
CC(CC[NH+]1CCN(C)CC1)NC(=O)CC1CCCC2=CC=C(C(=O)[O-])C=C21	REAL300004655520	0	61	0.0	-76.20	451.36	9.47	-66.73
CC(CCN1CC[NH+](C)CC1)NC(=O)CC1CCCC2=CC=C(C(=O)[O-])C=C21	REAL300004655520	1	61	0.0	-74.78	451.76	9.57	-65.21
CC1=C(C(=O)NC(C)CC[NH+]2CCN(C)CC2)C=C(C(=O)[O-])O1	REAL300004655521	0	48	0.0	-66.40	375.50	5.70	-60.70
CC1=C(C(=O)NC(C)CCN2CC[NH+](C)CC2)C=C(C(=O)[O-])O1	REAL300004655521	1	48	0.0	-65.43	375.89	5.80	-59.63
CC1=C(C(=O)[O-])OC(C(=O)NC(C)CC[NH+]2CCN(C)CC2)=C1	REAL300004655522	0	48	0.0	-62.49	376.72	5.54	-56.95
CC1=C(C(=O)[O-])OC(C(=O)NC(C)CCN2CC[NH+](C)CC2)=C1	REAL300004655522	1	48	0.0	-61.26	377.11	5.65	-55.61
CC(CC[NH+]1CCN(C)CC1)NC(=O)CN1C=C(C(=O)[O-])C=N1	REAL300004655523	0	48	0.0	-85.78	379.11	4.71	-81.07
CC(CCN1CC[NH+](C)CC1)NC(=O)CN1C=C(C(=O)[O-])C=N1	REAL300004655523	1	48	0.0	-83.68	379.50	4.82	-78.86
CC(CC[NH+]1CCN(C)CC1)NC(=O)C1=CC=C(C=CC(=O)[O-])O1	REAL300004655524	0	49	0.0	-66.59	391.92	6.15	-60.44
CC(CCN1CC[NH+](C)CC1)NC(=O)C1=CC=C(C=CC(=O)[O-])O1	REAL300004655524	1	49	0.0	-66.93	392.31	6.25	-60.68
CC(CC[NH+]1CCN(C)CC1)NC(=O)C1(C(=O)[O-])CC2(CCC2)C1	REAL300004655525	0	55	0.0	-58.11	403.50	7.26	-50.85
CC(CCN1CC[NH+](C)CC1)NC(=O)C1(C(=O)[O-])CC2(CCC2)C1	REAL300004655525	1	55	0.0	-61.74	402.73	7.23	-54.51
CC(CC[NH+]1CCN(C)CC1)NC(=O)C1=CC=C(OCC(=O)[O-])C=C1	REAL300004655526	0	52	0.0	-76.99	403.37	6.86	-70.13
CC(CCN1CC[NH+](C)CC1)NC(=O)C1=CC=C(OCC(=O)[O-])C=C1	REAL300004655526	1	52	0.0	-73.84	403.77	6.96	-66.88
CC(CC[NH+]1CCN(C)CC1)NC(=O)C1CC(C(=O)[O-])=NN1C1=CC=CC=C1	REAL300004655527	0	57	0.0	-79.82	440.50	7.12	-72.70
CC(CCN1CC[NH+](C)CC1)NC(=O)C1CC(C(=O)[O-])=NN1C1=CC=CC=C1	REAL300004655527	1	57	0.0	-86.44	439.77	7.11	-79.33
CC(CC[NH+]1CCN(C)CC1)NC(=O)CCSCC(=O)[O-]	REAL300004655528	0	48	0.0	-73.56	381.70	5.71	-67.85
CC(CCN1CC[NH+](C)CC1)NC(=O)CCSCC(=O)[O-]	REAL300004655528	1	48	0.0	-72.38	382.59	5.86	-66.52
CC(CC[NH+]1CCN(C)CC1)NC(=O)C1=CC=C(C(=O)[O-])C=N1	REAL300004655529	0	47	0.0	-65.38	369.78	4.84	-60.54
CC(CCN1CC[NH+](C)CC1)NC(=O)C1=CC=C(C(=O)[O-])C=N1	REAL300004655529	1	47	0.0	-63.88	370.17	4.95	-58.93
CC(CC[NH+]1CCN(C)CC1)NC(=O)C1=CC(C(=O)[O-])=NN1C	REAL300004655530	0	48	0.0	-72.97	374.71	4.23	-68.74
CC(CCN1CC[NH+](C)CC1)NC(=O)C1=CC(C(=O)[O-])=NN1C	REAL300004655530	1	48	0.0	-70.00	374.65	4.34	-65.66
CC(CC[NH+]1CCN(C)CC1)NC(=O)[C@H]1C[C@@H](C)[C@H](C(=O)[O-])O1	REAL300004655531	0	52	0.0	-85.49	394.73	6.07	-79.42
CC(CCN1CC[NH+](C)CC1)NC(=O)[C@H]1C[C@@H](C)[C@H](C(=O)[O-])O1	REAL300004655531	1	52	0.0	-81.46	393.82	6.03	-75.43
CC(CC[NH+]1CCN(C)CC1)NC(=O)C(C)(C)CCC(=O)[O-]	REAL300004655532	0	53	0.0	-81.78	389.83	6.06	-75.72
CC(CCN1CC[NH+](C)CC1)NC(=O)C(C)(C)CCC(=O)[O-]	REAL300004655532	1	53	0.0	-81.45	390.72	6.22	-75.23
CC(CC[NH+]1CCN(C)CC1)NC(=O)C1=CC=C(CC(=O)[O-])C=C1	REAL300004655533	0	51	0.0	-72.40	394.55	7.33	-65.07
CC(CCN1CC[NH+](C)CC1)NC(=O)C1=CC=C(CC(=O)[O-])C=C1	REAL300004655533	1	51	0.0	-72.96	394.94	7.44	-65.52
CC(CC[NH+]1CCN(C)CC1)NC(=O)C1=CC=C(C=CC(=O)[O-])C=C1	REAL300004655534	0	52	0.0	-81.94	404.45	7.86	-74.08
CC(CCN1CC[NH+](C)CC1)NC(=O)C1=CC=C(C=CC(=O)[O-])C=C1	REAL300004655534	1	52	0.0	-74.89	404.84	7.97	-66.92
CC(CC[NH+]1CCN(C)CC1)NC(=O)C=CC1=CC(C(=O)[O-])=CO1	REAL300004655535	0	49	0.0	-77.23	391.44	6.02	-71.21
CC(CCN1CC[NH+](C)CC1)NC(=O)C=CC1=CC(C(=O)[O-])=CO1	REAL300004655535	1	49	0.0	-75.20	391.83	6.13	-69.07
CC(CC[NH+]1CCN(C)CC1)NC(=O)C1=CC=CC=C1CCC(=O)[O-]	REAL300004655536	0	54	0.0	-82.95	407.36	8.10	-74.85
CC(CCN1CC[NH+](C)CC1)NC(=O)C1=CC=CC=C1CCC(=O)[O-]	REAL300004655536	1	54	0.0	-86.65	407.74	8.21	-78.44
CC(CC[NH+]1CCN(C)CC1)NC(=O)COCC1=C(C(=O)[O-])N=CO1	REAL300004655537	0	51	0.0	-82.72	405.13	2.31	-80.41
CC(CCN1CC[NH+](C)CC1)NC(=O)COCC1=C(C(=O)[O-])N=CO1	REAL300004655537	1	51	0.0	-83.75	405.53	2.40	-81.35
CC(CC[NH+]1CCN(C)CC1)NC(=O)C=CC1=CC=C(C(=O)[O-])O1	REAL300004655538	0	49	0.0	-71.43	392.97	6.37	-65.06
CC(CCN1CC[NH+](C)CC1)NC(=O)C=CC1=CC=C(C(=O)[O-])O1	REAL300004655538	1	49	0.0	-71.00	393.37	6.48	-64.52
CC(CC[NH+]1CCN(C)CC1)NC(=O)[C@H]1CC[C@@H](C(=O)[O-])C1	REAL300004655539	0	51	0.0	-81.89	380.81	6.12	-75.77
CC(CCN1CC[NH+](C)CC1)NC(=O)[C@H]1CC[C@@H](C(=O)[O-])C1	REAL300004655539	1	51	0.0	-82.85	380.54	6.26	-76.59
CC1=CC=C(C(=O)NC(C)CC[NH+]2CCN(C)CC2)C=C1C(=O)[O-]	REAL300004655540	0	51	0.0	-87.38	388.36	7.10	-80.28
CC1=CC=C(C(=O)NC(C)CCN2CC[NH+](C)CC2)C=C1C(=O)[O-]	REAL300004655540	1	51	0.0	-86.37	388.75	7.21	-79.16
CC(CC[NH+]1CCN(C)CC1)NC(=O)C1=CN=CC(C(=O)[O-])=C1	REAL300004655541	0	47	0.0	-79.44	367.53	4.76	-74.68
CC(CCN1CC[NH+](C)CC1)NC(=O)C1=CN=CC(C(=O)[O-])=C1	REAL300004655541	1	47	0.0	-76.45	367.92	4.87	-71.58
CC1=NC=C(C(=O)[O-])C=C1C(=O)NC(C)CC[NH+]1CCN(C)CC1	REAL300004655542	0	50	0.0	-59.65	383.81	5.42	-54.23
CC1=NC=C(C(=O)[O-])C=C1C(=O)NC(C)CCN1CC[NH+](C)CC1	REAL300004655542	1	50	0.0	-59.31	384.21	5.53	-53.78
CC(CC[NH+]1CCN(C)CC1)NC(=O)CN1C=CC(C(=O)[O-])=N1	REAL300004655543	0	48	0.0	-94.02	378.43	4.73	-89.29
CC(CCN1CC[NH+](C)CC1)NC(=O)CN1C=CC(C(=O)[O-])=N1	REAL300004655543	1	48	0.0	-95.93	378.84	4.83	-91.10
CC(CC[NH+]1CCN(C)CC1)NC(=O)CCCN1C=CC(C(=O)[O-])=N1	REAL300004655544	0	54	0.0	-94.87	422.06	6.10	-88.77
CC(CCN1CC[NH+](C)CC1)NC(=O)CCCN1C=CC(C(=O)[O-])=N1	REAL300004655544	1	54	0.0	-96.13	422.45	6.21	-89.92
CC(CC[NH+]1CCN(C)CC1)NC(=O)[C@H]1CC[C@@H](CCC(=O)[O-])O1	REAL300004655545	0	55	0.0	-85.39	415.93	6.48	-78.91
CC(CCN1CC[NH+](C)CC1)NC(=O)[C@H]1CC[C@@H](CCC(=O)[O-])O1	REAL300004655545	1	55	0.0	-83.55	416.32	6.59	-76.96
CC(CC[NH+]1CCN(C)CC1)NC(=O)CC[C@@H]1C[C@H](C(=O)[O-])CO1	REAL300004655546	0	55	0.0	-78.34	415.17	5.36	-72.98
CC(CCN1CC[NH+](C)CC1)NC(=O)CC[C@@H]1C[C@H](C(=O)[O-])CO1	REAL300004655546	1	55	0.0	-75.35	415.42	5.49	-69.86
CC1=C(C(=O)NC(C)CC[NH+]2CCN(C)CC2)OC(C(=O)[O-])=C1	REAL300004655547	0	48	0.0	-62.46	376.60	5.64	-56.82
CC1=C(C(=O)NC(C)CCN2CC[NH+](C)CC2)OC(C(=O)[O-])=C1	REAL300004655547	1	48	0.0	-61.18	377.00	5.75	-55.43
CC(CC[NH+]1CCN(C)CC1)NC(=O)[C@@H]1C2C=CC(CC2)[C@@H]1C(=O)[O-]	REAL300004655548	0	56	0.0	-50.71	401.38	7.77	-42.94
CC(CCN1CC[NH+](C)CC1)NC(=O)[C@@H]1C2C=CC(CC2)[C@@H]1C(=O)[O-]	REAL300004655548	1	56	0.0	-64.03	394.00	7.92	-56.11
CC(CC[NH+]1CCN(C)CC1)NC(=O)[C@H]1CCCC[C@H]1C(=O)[O-]	REAL300004655549	0	54	0.0	-82.21	385.74	7.31	-74.90
CC(CCN1CC[NH+](C)CC1)NC(=O)[C@H]1CCCC[C@H]1C(=O)[O-]	REAL300004655549	1	54	0.0	-77.32	386.13	7.42	-69.90
CC(CC[NH+]1CCN(C)CC1)NC(=O)C1(C(=O)[O-])CC1C1=CC=CC=C1	REAL300004655551	0	55	0.0	-55.01	412.31	8.60	-46.41
CC(CCN1CC[NH+](C)CC1)NC(=O)C1(C(=O)[O-])CC1C1=CC=CC=C1	REAL300004655551	1	55	0.0	-57.95	412.68	8.49	-49.46
CC(CC[NH+]1CCN(C)CC1)NC(=O)C1=C(CC(=O)[O-])C2=CC=CC=C2N1	REAL300004655552	0	55	0.0	-81.58	424.51	7.27	-74.31
CC(CCN1CC[NH+](C)CC1)NC(=O)C1=C(CC(=O)[O-])C2=CC=CC=C2N1	REAL300004655552	1	55	0.0	-85.72	424.91	7.38	-78.34
CC(CC[NH+]1CCN(C)CC1)NC(=O)CN1C=C(C(=O)[O-])C2=CC=CC=C21	REAL300004655553	0	55	0.0	-94.77	430.39	8.69	-86.08
CC(CCN1CC[NH+](C)CC1)NC(=O)CN1C=C(C(=O)[O-])C2=CC=CC=C21	REAL300004655553	1	55	0.0	-94.12	430.78	8.80	-85.32
CC(CC[NH+]1CCN(C)CC1)NC(=O)C1CC2(CC2C(=O)[O-])C1	REAL300004655554	0	52	0.0	-82.46	394.73	6.91	-75.55
CC(CCN1CC[NH+](C)CC1)NC(=O)C1CC2(CC2C(=O)[O-])C1	REAL300004655554	1	52	0.0	-85.12	390.72	7.81	-77.31
CC(C)[C@@]1(C(=O)[O-])C[C@@H]1C(=O)NC(C)CC[NH+]1CCN(C)CC1	REAL300004655555	0	54	0.0	-80.45	405.62	7.60	-72.85
CC(C)[C@@]1(C(=O)[O-])C[C@@H]1C(=O)NC(C)CCN1CC[NH+](C)CC1	REAL300004655555	1	54	0.0	-87.07	403.36	7.29	-79.78
CC1=CC=C(C(=O)[O-])C=C1C(=O)NC(C)CC[NH+]1CCN(C)CC1	REAL300004655556	0	51	0.0	-62.62	388.40	7.25	-55.37
CC1=CC=C(C(=O)[O-])C=C1C(=O)NC(C)CCN1CC[NH+](C)CC1	REAL300004655556	1	51	0.0	-61.51	388.80	7.35	-54.16
CC(CC[NH+]1CCN(C)CC1)NC(=O)C1CC(C)(C(=O)[O-])C1	REAL300004655557	0	51	0.0	-68.73	381.53	5.98	-62.75
CC(CCN1CC[NH+](C)CC1)NC(=O)C1CC(C)(C(=O)[O-])C1	REAL300004655557	1	51	0.0	-65.75	381.93	6.07	-59.68
CC(CC[NH+]1CCN(C)CC1)NC(=O)C1=C(C(=O)[O-])SC=C1	REAL300004655558	0	45	0.0	-82.57	359.44	6.51	-76.06
CC(CCN1CC[NH+](C)CC1)NC(=O)C1=C(C(=O)[O-])SC=C1	REAL300004655558	1	45	0.0	-87.19	360.54	6.60	-80.59
CC(CC[NH+]1CCN(C)CC1)NC(=O)C1=CC(C(=O)[O-])=NN1	REAL300004655559	0	45	0.0	-80.95	356.23	2.98	-77.97
CC(CCN1CC[NH+](C)CC1)NC(=O)C1=CC(C(=O)[O-])=NN1	REAL300004655559	1	45	0.0	-78.16	356.63	3.09	-75.07
CC1=C(C(=O)[O-])C=NC=C1C(=O)NC(C)CC[NH+]1CCN(C)CC1	REAL300004655560	0	50	0.0	-76.69	378.01	5.33	-71.36
CC1=C(C(=O)[O-])C=NC=C1C(=O)NC(C)CCN1CC[NH+](C)CC1	REAL300004655560	1	50	0.0	-74.22	378.40	5.44	-68.78
CC1=CC(C(=O)[O-])=CC=C1C(=O)NC(C)CC[NH+]1CCN(C)CC1	REAL300004655561	0	51	0.0	-76.62	388.39	7.25	-69.37
CC1=CC(C(=O)[O-])=CC=C1C(=O)NC(C)CCN1CC[NH+](C)CC1	REAL300004655561	1	51	0.0	-72.88	388.78	7.35	-65.53
CC(CC[NH+]1CCN(C)CC1)NC(=O)C1=CC=C(C(=O)[O-])C=C1Cl	REAL300004655562	0	48	0.0	-75.91	384.85	7.07	-68.84
CC(CCN1CC[NH+](C)CC1)NC(=O)C1=CC=C(C(=O)[O-])C=C1Cl	REAL300004655562	1	48	0.0	-72.47	385.24	7.19	-65.28
CC(CC[NH+]1CCN(C)CC1)NC(=O)C1CC2(CC(C(=O)[O-])C2)C1	REAL300004655563	0	55	0.0	-79.30	413.33	7.42	-71.88
CC(CCN1CC[NH+](C)CC1)NC(=O)C1CC2(CC(C(=O)[O-])C2)C1	REAL300004655563	1	55	0.0	-77.48	412.53	7.38	-70.10
COC1=CC(C(=O)[O-])=NC(C(=O)NC(C)CC[NH+]2CCN(C)CC2)=C1	REAL300004655564	0	51	0.0	-56.69	400.22	4.17	-52.52
COC1=CC(C(=O)[O-])=NC(C(=O)NC(C)CCN2CC[NH+](C)CC2)=C1	REAL300004655564	1	51	0.0	-58.61	400.61	4.28	-54.33
CC(CC[NH+]1CCN(C)CC1)NC(=O)C1=CC=C(C(=O)[O-])N1C	REAL300004655565	0	49	0.0	-77.22	374.91	5.77	-71.45
CC(CCN1CC[NH+](C)CC1)NC(=O)C1=CC=C(C(=O)[O-])N1C	REAL300004655565	1	49	0.0	-74.46	375.28	5.87	-68.59
CC(CC[NH+]1CCN(C)CC1)NC(=O)C1(C(=O)[O-])CC=CC1	REAL300004655566	0	49	0.0	-50.96	368.84	6.09	-44.87
CC(CCN1CC[NH+](C)CC1)NC(=O)C1(C(=O)[O-])CC=CC1	REAL300004655566	1	49	0.0	-62.73	368.07	6.06	-56.67
CC(CC[NH+]1CCN(C)CC1)NC(=O)C1=CC=C(CCC(=O)[O-])C=C1	REAL300004655567	0	54	0.0	-76.13	415.95	8.14	-67.99
CC(CCN1CC[NH+](C)CC1)NC(=O)C1=CC=C(CCC(=O)[O-])C=C1	REAL300004655567	1	54	0.0	-73.91	416.34	8.25	-65.66
CC1=NNC(C(=O)NC(C)CC[NH+]2CCN(C)CC2)=C1C(=O)[O-]	REAL300004655568	0	48	0.0	-79.36	367.90	4.38	-74.98
CC1=NNC(C(=O)NC(C)CCN2CC[NH+](C)CC2)=C1C(=O)[O-]	REAL300004655568	1	48	0.0	-81.09	368.31	4.48	-76.61
CC(CC[NH+]1CCN(C)CC1)NC(=O)CC1(CC(=O)[O-])CC1	REAL300004655569	0	51	0.0	-72.15	383.92	6.31	-65.84
CC(CCN1CC[NH+](C)CC1)NC(=O)CC1(CC(=O)[O-])CC1	REAL300004655569	1	51	0.0	-73.56	384.31	6.42	-67.14
CC(CC[NH+]1CCN(C)CC1)NC(=O)C1CC2(C1)C(C(=O)[O-])C2(F)F	REAL300004655570	0	52	0.0	-83.78	401.96	7.75	-76.03
CC(CCN1CC[NH+](C)CC1)NC(=O)C1CC2(C1)C(C(=O)[O-])C2(F)F	REAL300004655570	1	52	0.0	-75.08	406.84	7.18	-67.90
CC(CC[NH+]1CCN(C)CC1)NC(=O)C1=CSC(C(=O)[O-])=N1	REAL300004655571	0	44	0.0	-58.19	362.04	3.71	-54.48
CC(CCN1CC[NH+](C)CC1)NC(=O)C1=CSC(C(=O)[O-])=N1	REAL300004655571	1	44	0.0	-62.44	362.43	3.81	-58.63
CC1=C(C(=O)NC(C)CC[NH+]2CCN(C)CC2)C=C(C(=O)[O-])S1	REAL300004655572	0	48	0.0	-63.65	382.80	6.42	-57.23
CC1=C(C(=O)NC(C)CCN2CC[NH+](C)CC2)C=C(C(=O)[O-])S1	REAL300004655572	1	48	0.0	-62.31	383.19	6.52	-55.79
CC(CC[NH+]1CCN(C)CC1)NC(=O)C1=CC2=C(SC(C(=O)[O-])=C2)S1	REAL300004655573	0	48	0.0	-77.84	402.18	7.15	-70.69
CC(CCN1CC[NH+](C)CC1)NC(=O)C1=CC2=C(SC(C(=O)[O-])=C2)S1	REAL300004655573	1	48	0.0	-75.14	402.57	7.25	-67.89
COC1=CC(C(=O)[O-])=C(Cl)C(C(=O)NC(C)CC[NH+]2CCN(C)CC2)=C1	REAL300004655574	0	52	0.0	-80.23	410.08	6.24	-73.99
COC1=CC(C(=O)[O-])=C(Cl)C(C(=O)NC(C)CCN2CC[NH+](C)CC2)=C1	REAL300004655574	1	52	0.0	-78.44	409.31	6.21	-72.23
CC1=C(C(=O)[O-])C=CC(F)=C1C(=O)NC(C)CC[NH+]1CCN(C)CC1	REAL300004655575	0	51	0.0	-64.25	396.30	6.85	-57.40
CC1=C(C(=O)[O-])C=CC(F)=C1C(=O)NC(C)CCN1CC[NH+](C)CC1	REAL300004655575	1	51	0.0	-66.43	400.54	7.06	-59.37
CC(CC[NH+]1CCN(C)CC1)NC(=O)C1=CC2=C(C(=O)[O-])C=CC=C2S1	REAL300004655576	0	51	0.0	-85.76	407.53	7.83	-77.93
CC(CCN1CC[NH+](C)CC1)NC(=O)C1=CC2=C(C(=O)[O-])C=CC=C2S1	REAL300004655576	1	51	0.0	-86.57	407.92	7.94	-78.63
CC(CC[NH+]1CCN(C)CC1)NC(=O)CCC1=CC=CN=C1C(=O)[O-]	REAL300004655577	0	53	0.0	-80.83	405.93	6.02	-74.81
CC(CCN1CC[NH+](C)CC1)NC(=O)CCC1=CC=CN=C1C(=O)[O-]	REAL300004655577	1	53	0.0	-82.33	406.32	6.13	-76.20
CC(CC[NH+]1CCN(C)CC1)NC(=O)C12CC(C(=O)[O-])(C1)CO2	REAL300004655578	0	50	0.0	-69.77	382.68	4.13	-65.64
CC(CCN1CC[NH+](C)CC1)NC(=O)C12CC(C(=O)[O-])(C1)CO2	REAL300004655578	1	50	0.0	-69.55	383.08	4.23	-65.32
CC(CC[NH+]1CCN(C)CC1)NC(=O)/C=C/C1=CC=C(C(=O)[O-])C=C1	REAL300004655579	0	52	0.0	-80.92	406.89	7.75	-73.17
CC(CCN1CC[NH+](C)CC1)NC(=O)/C=C/C1=CC=C(C(=O)[O-])C=C1	REAL300004655579	1	52	0.0	-77.90	407.28	7.86	-70.04
CC(CC[NH+]1CCN(C)CC1)NC(=O)C1(C(=O)[O-])CC2(CCC2)C1	REAL300004655580	0	55	0.0	-58.11	403.50	7.26	-50.85
CC(CCN1CC[NH+](C)CC1)NC(=O)C1(C(=O)[O-])CC2(CCC2)C1	REAL300004655580	1	55	0.0	-61.74	402.73	7.23	-54.51
CC(CC[NH+]1CCN(C)CC1)NC(=O)C1=C(C(=O)[O-])C=NN1C	REAL300004655581	0	48	0.0	-59.09	378.37	3.97	-55.12
CC(CCN1CC[NH+](C)CC1)NC(=O)C1=C(C(=O)[O-])C=NN1C	REAL300004655581	1	48	0.0	-71.13	378.66	4.09	-67.04
CC(CC[NH+]1CCN(C)CC1)NC(=O)C1=CC2=C(N1)C(C(=O)[O-])=CS2	REAL300004655582	0	49	0.0	-63.74	397.54	5.58	-58.16
CC(CCN1CC[NH+](C)CC1)NC(=O)C1=CC2=C(N1)C(C(=O)[O-])=CS2	REAL300004655582	1	49	0.0	-62.70	397.93	5.69	-57.01
CC(CC[NH+]1CCN(C)CC1)NC(=O)C1=CC2=C(C=C(C(=O)[O-])S2)N1	REAL300004655583	0	49	0.0	-78.22	397.72	5.72	-72.50
CC(CCN1CC[NH+](C)CC1)NC(=O)C1=CC2=C(C=C(C(=O)[O-])S2)N1	REAL300004655583	1	49	0.0	-73.74	398.11	5.82	-67.92
CC(CC[NH+]1CCN(C)CC1)NC(=O)C1=CC2=C(N1)C(C(=O)[O-])=CO2	REAL300004655584	0	49	0.0	-67.12	388.89	4.72	-62.40
CC(CCN1CC[NH+](C)CC1)NC(=O)C1=CC2=C(N1)C(C(=O)[O-])=CO2	REAL300004655584	1	49	0.0	-64.16	389.28	4.83	-59.33
CC1=C(C(=O)[O-])C=CC=C1C(=O)NC(C)CC[NH+]1CCN(C)CC1	REAL300004655585	0	51	0.0	-85.32	382.52	7.12	-78.20
CC1=C(C(=O)[O-])C=CC=C1C(=O)NC(C)CCN1CC[NH+](C)CC1	REAL300004655585	1	51	0.0	-81.85	382.91	7.24	-74.61
CC(CC[NH+]1CCN(C)CC1)NC(=O)C=CC1=CC=C(C(=O)[O-])N=C1	REAL300004655586	0	51	0.0	-81.98	402.66	5.98	-76.00
CC(CCN1CC[NH+](C)CC1)NC(=O)C=CC1=CC=C(C(=O)[O-])N=C1	REAL300004655586	1	51	0.0	-78.92	403.05	6.08	-72.84
C=C1CCC1(C(=O)[O-])C(=O)NC(C)CC[NH+]1CCN(C)CC1	REAL300004655587	0	49	0.0	-58.53	373.76	5.93	-52.60
C=C1CCC1(C(=O)[O-])C(=O)NC(C)CCN1CC[NH+](C)CC1	REAL300004655587	1	49	0.0	-58.45	374.15	6.04	-52.41
CC(CC[NH+]1CCN(C)CC1)NC(=O)C1=CC(C(=O)[O-])=CS1	REAL300004655588	0	45	0.0	-81.81	365.59	5.58	-76.23
CC(CCN1CC[NH+](C)CC1)NC(=O)C1=CC(C(=O)[O-])=CS1	REAL300004655588	1	45	0.0	-80.50	365.98	5.69	-74.81
CC(CC[NH+]1CCN(C)CC1)NC(=O)[C@@H]1[C@H]2CC[C@H](O2)[C@@H]1C(=O)[O-]	REAL300004655589	0	53	0.0	-56.66	390.76	5.18	-51.48
CC(CCN1CC[NH+](C)CC1)NC(=O)[C@@H]1[C@H]2CC[C@H](O2)[C@@H]1C(=O)[O-]	REAL300004655589	1	53	0.0	-81.21	393.08	5.04	-76.17
CC(CC[NH+]1CCN(C)CC1)NC(=O)C1=CC=CC2=C(C(=O)[O-])C=CC=C12	REAL300004655590	0	54	0.0	-83.80	408.37	8.63	-75.17
CC(CCN1CC[NH+](C)CC1)NC(=O)C1=CC=CC2=C(C(=O)[O-])C=CC=C12	REAL300004655590	1	54	0.0	-80.01	408.76	8.75	-71.26
CC(C)[C@]1(C(=O)NC(C)CC[NH+]2CCN(C)CC2)C[C@H]1C(=O)[O-]	REAL300004655591	0	54	0.0	-69.03	399.52	6.45	-62.58
CC(C)[C@]1(C(=O)NC(C)CCN2CC[NH+](C)CC2)C[C@H]1C(=O)[O-]	REAL300004655591	1	54	0.0	-74.08	401.84	6.61	-67.47
CC1=CC(C(=O)[O-])=CC=C1CC(=O)NC(C)CC[NH+]1CCN(C)CC1	REAL300004655592	0	54	0.0	-90.02	413.74	7.71	-82.31
CC1=CC(C(=O)[O-])=CC=C1CC(=O)NC(C)CCN1CC[NH+](C)CC1	REAL300004655592	1	54	0.0	-88.53	414.14	7.81	-80.72
CC(CC[NH+]1CCN(C)CC1)NC(=O)CC1=CC(C(=O)[O-])=CS1	REAL300004655593	0	48	0.0	-87.36	388.59	6.38	-80.98
CC(CCN1CC[NH+](C)CC1)NC(=O)CC1=CC(C(=O)[O-])=CS1	REAL300004655593	1	48	0.0	-81.60	388.98	6.48	-75.12
CC(CC[NH+]1CCN(C)CC1)NC(=O)CC1=CC=C(C(=O)[O-])C(F)=C1	REAL300004655594	0	51	0.0	-92.40	401.58	7.27	-85.13
CC(CCN1CC[NH+](C)CC1)NC(=O)CC1=CC=C(C(=O)[O-])C(F)=C1	REAL300004655594	1	51	0.0	-88.07	401.97	7.38	-80.69
CC(CC[NH+]1CCN(C)CC1)NC(=O)[C@H]1[C@@H](C(=O)[O-])C1(C)C	REAL300004655595	0	51	0.0	-60.65	379.02	6.11	-54.54
CC(CCN1CC[NH+](C)CC1)NC(=O)[C@H]1[C@@H](C(=O)[O-])C1(C)C	REAL300004655595	1	51	0.0	-79.10	379.94	6.27	-72.83
CC(CC[NH+]1CCN(C)CC1)NC(=O)C1=C2CCCCC2=C(C(=O)[O-])S1	REAL300004655596	0	55	0.0	-67.50	421.37	8.09	-59.41
CC(CCN1CC[NH+](C)CC1)NC(=O)C1=C2CCCCC2=C(C(=O)[O-])S1	REAL300004655596	1	55	0.0	-66.26	421.76	8.20	-58.06
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CC1=CC(C(=O)[O-])=CC=C1CC(=O)NCCC(C)[NH+]1CCCCC1	REAL300004655956	0	52	0.0	-82.06	387.57	9.58	-72.48
CC(CCNC(=O)CC1=CC(C(=O)[O-])=CS1)[NH+]1CCCCC1	REAL300004655957	0	46	0.0	-76.76	362.11	8.27	-68.49
CC(CCNC(=O)CC1=CC=C(C(=O)[O-])C(F)=C1)[NH+]1CCCCC1	REAL300004655958	0	49	0.0	-83.59	375.11	9.16	-74.43
CC(CCNC(=O)C1=C2CCCCC2=C(C(=O)[O-])S1)[NH+]1CCCCC1	REAL300004655959	0	53	0.0	-66.12	394.90	9.99	-56.13
CC(CCNC(=O)C12CCC(C(=O)[O-])(CC1)CC2)[NH+]1CCCCC1	REAL300004655960	0	56	0.0	-73.53	389.79	9.37	-64.16
CC(O)(CNC(=O)C1CC[NH+](CC2=CC=CC=C2)CC1)C(=O)[O-]	REAL300004657137	0	47	0.0	-73.68	365.26	6.23	-67.45
CC(O)(CNC(=O)C1CCC[N@@H+]1CC1=CC=CC=C1)C(=O)[O-]	REAL300004657858	0	44	0.0	-59.27	342.32	5.18	-54.09
CC(O)(CNC(=O)C1CCC[N@H+]1CC1=CC=CC=C1)C(=O)[O-]	REAL300004657858	1	44	0.0	-61.26	348.06	5.68	-55.58
CC(O)(CNC(=O)C(C[NH+]1CCCC1)C1=CC=CC=C1)C(=O)[O-]	REAL300004658532	0	47	0.0	-67.98	358.84	5.88	-62.10
CC1=NC(C[NH+]2CCC(C(=O)NCC(C)(O)C(=O)[O-])CC2)=CS1	REAL300004658578	1	46	0.0	-73.05	372.98	4.03	-69.02
C[NH+](C)CCOC1=CC=C(CCC(=O)NCC(C)(O)C(=O)[O-])C=C1	REAL300004658622	0	50	0.0	-73.75	398.10	5.75	-68.00
C[N@H+](CC1=CC=CC=C1)CC1=CC=CC(C(=O)NCC(C)(O)C(=O)[O-])=C1	REAL300004658630	0	50	0.0	-75.73	398.89	8.05	-67.68
C[N@@H+](CC1=CC=CC=C1)CC1=CC=CC(C(=O)NCC(C)(O)C(=O)[O-])=C1	REAL300004658630	1	50	0.0	-75.05	398.90	8.06	-66.99
CC(O)(CNC(=O)C1(C)CC[NH+](CC2=CC=CC=C2)CC1)C(=O)[O-]	REAL300004658631	0	50	0.0	-64.19	377.78	6.64	-57.55
CC(O)(CNC(=O)C1(C(F)(F)F)CC[N@H+](CC2=CC=CC=C2)C1)C(=O)[O-]	REAL300004658667	0	47	0.0	-64.42	379.42	6.35	-58.07
CC(O)(CNC(=O)C1(C(F)(F)F)CC[N@@H+](CC2=CC=CC=C2)C1)C(=O)[O-]	REAL300004658667	1	47	0.0	-63.51	381.69	6.59	-56.92
CC(O)(CNC(=O)C1CCC[N@@H+]1CC1=CC=C(F)C=C1)C(=O)[O-]	REAL300004658704	1	44	0.0	-62.70	348.70	5.24	-57.46
CC(O)(CNC(=O)C1CCC[N@H+]1CC1=CC=C(F)C=C1)C(=O)[O-]	REAL300004658704	1	44	0.0	-62.83	348.34	5.19	-57.64
CC(O)(CNC(=O)C1=CC=C(NC2=CC=[NH+]C=C2)C=C1)C(=O)[O-]	REAL300004658744	0	40	0.0	-73.21	333.60	3.67	-69.54
C[NH+](C)CCN1N=CC(C(=O)NCC(C)(O)C(=O)[O-])=C1C1=CC=CC=C1	REAL300004658749	0	50	0.0	-76.34	397.74	5.78	-70.56
CC(O)(CNC(=O)C1CCC([NH+]2CCOCC2)CC1)C(=O)[O-]	REAL300004658772	0	48	0.0	-73.89	356.17	3.32	-70.57
CC[N@H+](CC1=CC=C(C(=O)NCC(C)(O)C(=O)[O-])C=C1)C(C)C	REAL300004658787	0	49	0.0	-75.45	363.75	5.98	-69.47
CC[N@@H+](CC1=CC=C(C(=O)NCC(C)(O)C(=O)[O-])C=C1)C(C)C	REAL300004658787	1	49	0.0	-73.17	361.94	5.72	-67.45
CC(O)(CNC(=O)C1CC[N@H+](CC2=CC=CC=C2)C1)C(=O)[O-]	REAL300004658807	0	44	0.0	-67.93	348.61	5.48	-62.45
CC(O)(CNC(=O)C1CC[N@@H+](CC2=CC=CC=C2)C1)C(=O)[O-]	REAL300004658807	1	44	0.0	-67.11	349.04	5.49	-61.62
CC(O)(CNC(=O)C1CC[NH+](C2CCSC2)CC1)C(=O)[O-]	REAL300004658808	0	45	0.0	-75.59	343.86	4.63	-70.96
C[NH+]1CCN(C(C(=O)NCC(C)(O)C(=O)[O-])C2=CC=CC=C2)CC1	REAL300004658826	1	49	0.0	-65.67	377.85	4.34	-61.33
CC(O)(CNC(=O)CC1([NH+]2CCOCC2)CCCC1)C(=O)[O-]	REAL300004658827	0	48	0.0	-67.90	341.35	2.89	-65.01
CC(O)(CNC(=O)C1CCC[N@H+](CCC2=CC=CC=C2)C1)C(=O)[O-]	REAL300004658836	0	50	0.0	-70.64	387.69	7.05	-63.59
CC(O)(CNC(=O)C1CCC[N@@H+](CCC2=CC=CC=C2)C1)C(=O)[O-]	REAL300004658836	1	50	0.0	-61.79	381.85	7.30	-54.49
CC(O)(CNC(=O)C(C1=CC=CC=C1)[NH+]1CCC(O)CC1)C(=O)[O-]	REAL300004658873	1	48	0.0	-61.00	372.54	2.99	-58.01
CC[NH+](CC)C(C(=O)NCC(C)(O)C(=O)[O-])C1=CC=CC=C1	REAL300004658878	0	46	0.0	-59.15	346.12	5.32	-53.83
C[NH+](C)C(C(=O)NCC(C)(O)C(=O)[O-])C1=CC=C(Cl)C=C1	REAL300004658879	1	40	0.0	-62.84	335.90	5.06	-57.78
CC(O)(CNC(=O)C1=CC=C(C[NH+]2CCCC2)C=C1)C(=O)[O-]	REAL300004658892	0	44	0.0	-76.08	346.53	5.61	-70.47
CC(O)(CNC(=O)C1=CC=CC(C[NH+]2CCCCC2)=C1)C(=O)[O-]	REAL300004658897	0	47	0.0	-70.69	363.75	6.33	-64.36
CCN1CCC([NH+]2CCC(C(=O)NCC(C)(O)C(=O)[O-])CC2)CC1	REAL300004658903	0	55	0.0	-70.81	399.31	3.99	-66.82
CC1=CC=CC([C@@H]2C[N@H+](CC3=CC=CC=C3)C[C@H]2C(=O)NCC(C)(O)C(=O)[O-])=C1	REAL300004658905	0	57	0.0	-74.21	447.97	9.70	-64.51
CC1=CC=CC([C@@H]2C[N@@H+](CC3=CC=CC=C3)C[C@H]2C(=O)NCC(C)(O)C(=O)[O-])=C1	REAL300004658905	1	57	0.0	-76.50	446.24	9.45	-67.05
CC1C[NH+](CC2=CC=C(C(=O)NCC(C)(O)C(=O)[O-])C=C2)CC(C)O1	REAL300004658909	1	51	0.0	-79.21	397.44	5.42	-73.79
CC(O)(CNC(=O)CC1C[N@H+](CC2=CC=CC=C2)CCO1)C(=O)[O-]	REAL300004658920	1	48	0.0	-77.85	372.00	5.53	-72.32
CC(O)(CNC(=O)CC1C[N@@H+](CC2=CC=CC=C2)CCO1)C(=O)[O-]	REAL300004658920	1	48	0.0	-77.81	372.07	5.53	-72.28
CC(O)(CNC(=O)C1CCCC[N@@H+]1CC1=CC=CC=C1)C(=O)[O-]	REAL300004658935	0	47	0.0	-59.82	363.12	6.18	-53.64
CC(O)(CNC(=O)C1CCCC[N@H+]1CC1=CC=CC=C1)C(=O)[O-]	REAL300004658935	1	47	0.0	-59.94	362.68	6.14	-53.80
CC1=C(C(=O)NCC(C)(O)C(=O)[O-])C=NN1C1=CC=[NH+]C=C1	REAL300004658936	1	38	0.0	-75.91	318.62	2.88	-73.03
CC(O)(CNC(=O)C1=CC=C(C[NH+]2CCCCC2)C=C1)C(=O)[O-]	REAL300004658943	0	47	0.0	-76.57	363.85	6.34	-70.23
CC(O)(CNC(=O)[C@H]1C[N@H+](CC2=CC=CC=C2)C[C@]1(C)C1=CC=CC=C1)C(=O)[O-]	REAL300004658953	0	57	0.0	-70.21	438.88	9.22	-60.99
CC(O)(CNC(=O)[C@H]1C[N@@H+](CC2=CC=CC=C2)C[C@]1(C)C1=CC=CC=C1)C(=O)[O-]	REAL300004658953	1	57	0.0	-71.41	438.69	9.07	-62.34
CC(O)(CNC(=O)C1C[N@H+](CC2=CC=CC=C2)CCO1)C(=O)[O-]	REAL300004658959	1	45	0.0	-67.90	351.37	4.93	-62.97
CC(O)(CNC(=O)C1C[N@@H+](CC2=CC=CC=C2)CCO1)C(=O)[O-]	REAL300004658959	1	45	0.0	-68.22	350.99	4.87	-63.35
CC1CCCC[N@@H+]1CCOC1=CC=CC=C1C(=O)NCC(C)(O)C(=O)[O-]	REAL300004658963	0	54	0.0	-62.42	408.23	7.81	-54.61
CC1CCCC[N@H+]1CCOC1=CC=CC=C1C(=O)NCC(C)(O)C(=O)[O-]	REAL300004658963	1	54	0.0	-60.43	401.04	7.54	-52.89
CC(C(=O)NCC(C)(O)C(=O)[O-])[NH+]1CCC(CC2=CC=CC=C2)CC1	REAL300004658971	0	53	0.0	-61.62	402.71	7.51	-54.11
COCCOCC[N@H+](C)CCC(=O)NCC(C)(O)C(=O)[O-]	REAL300004658995	0	47	0.0	-67.52	372.58	1.66	-65.86
COCCOCC[N@@H+](C)CCC(=O)NCC(C)(O)C(=O)[O-]	REAL300004658995	1	47	0.0	-68.82	372.21	1.62	-67.20
CC(O)(CNC(=O)CCC[NH+]1CCN(C2=CC=CC=C2)CC1)C(=O)[O-]	REAL300004659004	0	52	0.0	-73.10	398.75	5.19	-67.91
CC(C)[NH+]1CCN(CCC(=O)NCC(C)(O)C(=O)[O-])CC1	REAL300004659024	0	48	0.0	-67.78	359.79	2.21	-65.57
CC(C)N1CC[NH+](CCC(=O)NCC(C)(O)C(=O)[O-])CC1	REAL300004659024	1	48	0.0	-67.28	356.11	2.02	-65.26
CC(C)[NH+]1CCN(CCCC(=O)NCC(C)(O)C(=O)[O-])CC1	REAL300004659025	0	51	0.0	-66.91	381.30	3.03	-63.88
CC(C)N1CC[NH+](CCCC(=O)NCC(C)(O)C(=O)[O-])CC1	REAL300004659025	1	51	0.0	-69.04	377.61	2.82	-66.22
CC1=CC=CC(N2CC[NH+](CCC(=O)NCC(C)(O)C(=O)[O-])CC2)=C1	REAL300004659029	0	52	0.0	-71.45	398.65	5.05	-66.40
CC(O)(CNC(=O)CC[NH+]1CCN(C2=CC=CC=C2)CC1)C(=O)[O-]	REAL300004659030	0	49	0.0	-71.50	377.25	4.39	-67.11
CC(O)(CNC(=O)C1CCC[N@H+](CC2=CC=CN=C2)C1)C(=O)[O-]	REAL300004659033	0	46	0.0	-70.02	360.12	4.43	-65.59
CC(O)(CNC(=O)C1CCC[N@@H+](CC2=CC=CN=C2)C1)C(=O)[O-]	REAL300004659033	1	46	0.0	-69.64	360.01	4.34	-65.30
CC(C(=O)NCC(C)(O)C(=O)[O-])[N@@H+]1CCC2=CC=CC=C2C1	REAL300004659036	1	44	0.0	-61.79	339.90	5.57	-56.22
CC(C(=O)NCC(C)(O)C(=O)[O-])[N@H+]1CCC2=CC=CC=C2C1	REAL300004659036	1	44	0.0	-62.62	342.40	5.36	-57.26
CC(O)(CNC(=O)CC1CC[N@H+](CC2=CC=CC=C2)C1)C(=O)[O-]	REAL300004659059	0	47	0.0	-72.76	369.07	6.22	-66.54
CC(O)(CNC(=O)CC1CC[N@@H+](CC2=CC=CC=C2)C1)C(=O)[O-]	REAL300004659059	1	47	0.0	-72.56	369.26	6.28	-66.28
CC(O)(CNC(=O)C1CCC[N@H+](CC2=CC=CC(F)=C2)C1)C(=O)[O-]	REAL300004659077	0	47	0.0	-69.90	371.96	6.30	-63.60
CC(O)(CNC(=O)C1CCC[N@@H+](CC2=CC=CC(F)=C2)C1)C(=O)[O-]	REAL300004659077	1	47	0.0	-69.61	371.55	6.25	-63.36
CC(O)(CNC(=O)CC[NH+]1CCN(C2=CC=CC=N2)CC1)C(=O)[O-]	REAL300004659080	0	48	0.0	-71.36	374.97	3.80	-67.56
CN1C=CN=C1C[NH+]1CCC(C(=O)NCC(C)(O)C(=O)[O-])CC1	REAL300004659100	1	47	0.0	-78.04	361.97	4.49	-73.55
CC(O)(CNC(=O)C1C[N@H+](CC2=CC=CC=C2)CC12CCOC2)C(=O)[O-]	REAL300004659114	0	52	0.0	-72.67	397.38	5.05	-67.62
CC(O)(CNC(=O)C1C[N@@H+](CC2=CC=CC=C2)CC12CCOC2)C(=O)[O-]	REAL300004659114	1	52	0.0	-67.84	396.84	5.17	-62.67
CC(C)[N@@H+]1CCC(C(=O)NCC(C)(O)C(=O)[O-])C(C2=CN(C)N=C2)C1	REAL300004659117	0	53	0.0	-74.13	402.80	5.05	-69.08
CC(C)[N@H+]1CCC(C(=O)NCC(C)(O)C(=O)[O-])C(C2=CN(C)N=C2)C1	REAL300004659117	1	53	0.0	-67.41	384.78	4.16	-63.25
CN1C=C(C2C[N@H+](C)CCC2C(=O)NCC(C)(O)C(=O)[O-])C=N1	REAL300004659118	0	47	0.0	-78.60	360.44	3.37	-75.23
CN1C=C(C2C[N@@H+](C)CCC2C(=O)NCC(C)(O)C(=O)[O-])C=N1	REAL300004659118	1	47	0.0	-78.53	360.42	3.38	-75.15
C[NH+]1CCN(CC2=CC=CC(C(=O)NCC(C)(O)C(=O)[O-])=C2)CC1	REAL300004659121	0	49	0.0	-69.04	380.87	3.89	-65.15
C[NH+]1CCN(CC2=CC=C(C(=O)NCC(C)(O)C(=O)[O-])C=C2)CC1	REAL300004659122	0	49	0.0	-74.16	379.93	3.72	-70.44
CN1CC[NH+](CC2=CC=C(C(=O)NCC(C)(O)C(=O)[O-])C=C2)CC1	REAL300004659122	1	49	0.0	-77.42	380.67	3.84	-73.58
CC[NH+](CC)CCOC1=CC=C(C(=O)NCC(C)(O)C(=O)[O-])C=C1	REAL300004659123	0	50	0.0	-74.05	387.59	5.66	-68.39
CC(O)(CNC(=O)C1=CC=C(C[NH+]2CCC(CO)CC2)C=C1)C(=O)[O-]	REAL300004659160	0	51	0.0	-79.04	395.83	3.70	-75.34
CC(O)(CNC(=O)C1CCC[N@H+](CC2=CC=CC=C2)C1)C(=O)[O-]	REAL300004659162	0	47	0.0	-65.93	365.59	6.24	-59.69
CC(O)(CNC(=O)C1CCC[N@@H+](CC2=CC=CC=C2)C1)C(=O)[O-]	REAL300004659162	1	47	0.0	-66.05	365.13	6.18	-59.87
CC(O)(CNC(=O)C1(O)CC[N@H+](CC2=CC=CC=C2)C1)C(=O)[O-]	REAL300004659208	0	45	0.0	-65.11	357.02	2.40	-62.71
CC(O)(CNC(=O)C1(O)CC[N@@H+](CC2=CC=CC=C2)C1)C(=O)[O-]	REAL300004659208	1	45	0.0	-64.20	357.65	2.46	-61.74
C[NH+](C)CC1=C(C(=O)NCC(C)(O)C(=O)[O-])OC2=CC=CC=C21	REAL300004659211	0	43	0.0	-59.21	343.29	4.82	-54.39
CC[NH+](CC)C(C(=O)NCC(C)(O)C(=O)[O-])C1=CC=CC(C(F)(F)F)=C1	REAL300004659213	0	49	0.0	-62.92	381.86	6.39	-56.53
CC(C)C(C(=O)NCC(C)(O)C(=O)[O-])[NH+]1CC(C)OC(C)C1	REAL300004659237	1	50	0.0	-57.19	366.64	3.54	-53.65
C[N@@H+]1CCC2=C(C1)C1=CC(C(=O)NCC(C)(O)C(=O)[O-])=CC=C1N2	REAL300004659255	1	45	0.0	-76.68	357.39	4.98	-71.70
C[N@H+]1CCC2=C(C1)C1=CC(C(=O)NCC(C)(O)C(=O)[O-])=CC=C1N2	REAL300004659255	1	45	0.0	-76.44	357.60	4.94	-71.50
CC1=CC=C(N2CCC(C(=O)NCC(C)(O)C(=O)[O-])CC2)[NH+]=C1	REAL300004659300	1	46	0.0	-66.95	358.49	4.12	-62.83
CC(C)[NH+]1CCN(C2=CC=C(C(=O)NCC(C)(O)C(=O)[O-])C=C2)CC1	REAL300004659303	0	52	0.0	-75.95	390.20	4.84	-71.11
CC1C[N@H+](CC2=CC=CC=C2)CC1C(=O)NCC(C)(O)C(=O)[O-]	REAL300004659331	0	47	0.0	-69.66	365.54	6.01	-63.65
CC1C[N@@H+](CC2=CC=CC=C2)CC1C(=O)NCC(C)(O)C(=O)[O-]	REAL300004659331	1	47	0.0	-69.56	366.44	6.08	-63.48
C[NH+](C)CCOC1=CC=C(C=CC(=O)NCC(C)(O)C(=O)[O-])C=C1	REAL300004659345	0	48	0.0	-76.34	386.94	5.51	-70.83
CC(O)(CNC(=O)C1=CC=C(C[NH+]2CCCCC2)O1)C(=O)[O-]	REAL300004659358	0	44	0.0	-72.64	350.59	4.74	-67.90
CC(C)(C)[N@@H+]1C[C@H](C(=O)NCC(C)(O)C(=O)[O-])[C@@H](C(F)(F)F)C1	REAL300004659379	0	46	0.0	-67.77	358.45	4.25	-63.52
CC(C)(C)[N@H+]1C[C@H](C(=O)NCC(C)(O)C(=O)[O-])[C@@H](C(F)(F)F)C1	REAL300004659379	1	46	0.0	-63.56	356.66	4.28	-59.28
CC(O)(CNC(=O)[C@]12CC[C@H]1C[N@H+](CC1=CC=CC=C1)C2)C(=O)[O-]	REAL300004659535	0	48	0.0	-70.07	372.94	6.49	-63.58
CC(O)(CNC(=O)[C@]12CC[C@H]1C[N@@H+](CC1=CC=CC=C1)C2)C(=O)[O-]	REAL300004659535	1	48	0.0	-72.98	375.32	6.46	-66.52
C[NH+](C)CCOC1=CC=C(C(=O)NCC(C)(O)C(=O)[O-])C=C1	REAL300004659903	0	44	0.0	-76.14	352.39	4.33	-71.81
CC(O)(CNC(=O)CC1CC[NH+](CC2=CC=CC=C2)CC1)C(=O)[O-]	REAL300004659953	0	50	0.0	-67.31	384.15	6.98	-60.33
CC1C[N@H+](CC2=CC=C(C(=O)NCC(C)(O)C(=O)[O-])C=C2)CCO1	REAL300004659955	1	48	0.0	-78.77	369.95	4.70	-74.07
CC1C[N@@H+](CC2=CC=C(C(=O)NCC(C)(O)C(=O)[O-])C=C2)CCO1	REAL300004659955	1	48	0.0	-78.88	370.01	4.69	-74.19
CC(C)(C)[N@@H+]1CC[C@H](C(=O)NCC(C)(O)C(=O)[O-])[C@@H](C2=CC=C(F)C=C2F)C1	REAL300004659994	0	56	0.0	-77.24	419.92	7.46	-69.78
CC(C)(C)[N@H+]1CC[C@H](C(=O)NCC(C)(O)C(=O)[O-])[C@@H](C2=CC=C(F)C=C2F)C1	REAL300004659994	1	56	0.0	-77.24	419.92	7.46	-69.78
CC(CC1=CC=CC(O)=C1)NC(=O)C[N@@H+]1CCCC(C(=O)[O-])C1	REAL300004660211	0	47	0.0	-50.22	366.78	6.34	-43.88
CC(CC1=CC=CC(O)=C1)NC(=O)C[N@H+]1CCCC(C(=O)[O-])C1	REAL300004660211	1	47	0.0	-47.10	361.26	6.37	-40.73
O=C([O-])C1CCC[N@@H+](CC(=O)N[C@H]2C3=CC=CC=C3C[C@@H]2O)C1	REAL300004660355	0	45	0.0	-50.60	343.61	5.24	-45.36
O=C([O-])C1CCC[N@H+](CC(=O)N[C@H]2C3=CC=CC=C3C[C@@H]2O)C1	REAL300004660355	1	45	0.0	-48.54	343.43	4.81	-43.73
O=C([O-])C1CCC[N@H+](CC(=O)NCC(F)(F)C2=CC=CC=C2)C1	REAL300004660465	1	43	0.0	-48.86	348.11	8.31	-40.55
O=C([O-])C1CCC[N@@H+](CC(=O)NCC(F)(F)C2=CC=CC=C2)C1	REAL300004660465	1	43	0.0	-48.11	347.46	8.28	-39.83
COC1=CC=CC=C1[C@H](O)CNC(=O)C[N@@H+]1CCCC(C(=O)[O-])C1	REAL300004660583	0	48	0.0	-48.64	367.80	4.41	-44.23
COC1=CC=CC=C1[C@H](O)CNC(=O)C[N@H+]1CCCC(C(=O)[O-])C1	REAL300004660583	1	48	0.0	-49.90	373.99	4.43	-45.47
CC1=CC=C(C(C)(C)NC(=O)C[N@@H+]2CCCC(C(=O)[O-])C2)C=N1	REAL300004660680	0	48	0.0	-51.01	358.94	7.50	-43.51
CC1=CC=C(C(C)(C)NC(=O)C[N@H+]2CCCC(C(=O)[O-])C2)C=N1	REAL300004660680	1	48	0.0	-47.21	352.24	7.06	-40.15
C[NH+](C)C1CCN(CCNC(=O)C2=CC=C(C(=O)[O-])C=C2)CC1	REAL300004660714	0	48	0.0	-74.31	365.74	6.14	-68.17
C[NH+](C)C1CCN(CCNC(=O)C2=CC=CC(OCC(=O)[O-])=C2)CC1	REAL300004660715	0	52	0.0	-80.34	396.83	6.39	-73.95
C[NH+](C)C1CCN(CCNC(=O)C2=CC=CC(C(=O)[O-])=C2)CC1	REAL300004660716	0	48	0.0	-83.41	365.75	6.12	-77.29
C[NH+](C)C1CCN(CCNC(=O)C2=CC=C(C(=O)[O-])S2)CC1	REAL300004660717	0	45	0.0	-69.00	360.04	5.29	-63.71
C[NH+](C)C1CCN(CCNC(=O)C2=CC=CC(C(=O)[O-])=N2)CC1	REAL300004660718	0	47	0.0	-68.17	363.86	4.40	-63.77
CC(SC1=CC=CC=C1C(=O)NCCN1CCC([NH+](C)C)CC1)C(=O)[O-]	REAL300004660719	0	55	0.0	-81.94	418.31	7.87	-74.07
CCOC1=CC(C(=O)NCCN2CCC([NH+](C)C)CC2)=CC=C1OCC(=O)[O-]	REAL300004660720	0	59	0.0	-79.28	447.82	7.07	-72.21
C[NH+](C)C1CCN(CCNC(=O)CCC2=CC=C(C(=O)[O-])C=C2)CC1	REAL300004660721	0	54	0.0	-78.89	411.81	7.61	-71.28
C[NH+](C)C1CCN(CCNC(=O)C2=CC=NC(C(=O)[O-])=C2)CC1	REAL300004660722	0	47	0.0	-85.11	361.83	4.36	-80.75
C[NH+](C)C1CCN(CCNC(=O)C=CC2=CC=C(C(=O)[O-])C=C2)CC1	REAL300004660723	0	52	0.0	-78.12	400.26	7.32	-70.80
C[NH+](C)C1CCN(CCNC(=O)C2=CC(C(=O)[O-])=CC([N+](=O)[O-])=C2)CC1	REAL300004660724	0	50	0.0	-73.19	393.90	6.78	-66.41
C[NH+](C)C1CCN(CCNC(=O)C2=CC(C(=O)[O-])=CC([N+](=O)[O-])=C2)CC1	REAL300004660725	0	50	0.0	-73.19	393.90	6.78	-66.41
CC1=C(C(=O)[O-])C=NN1C1=CC=C(C(=O)NCCN2CCC([NH+](C)C)CC2)C=C1	REAL300004660726	0	58	0.0	-78.69	440.75	7.68	-71.01
C[NH+](C)C1CCN(CCNC(=O)C2=CC(C(=O)[O-])=NN2C2=CC=CC=C2)CC1	REAL300004660727	0	55	0.0	-78.17	423.87	7.13	-71.04
C[NH+](C)C1CCN(CCNC(=O)C2=CC=C(C(=O)[O-])O2)CC1	REAL300004660728	0	45	0.0	-66.19	352.18	4.52	-61.67
C[NH+](C)C1CCN(CCNC(=O)CCC2=CC=CC=C2C(=O)[O-])CC1	REAL300004660729	0	54	0.0	-74.40	403.16	7.35	-67.05
CC1=CC(C(=O)NCCN2CCC([NH+](C)C)CC2)=CC(C)=C1OCC(=O)[O-]	REAL300004660730	0	58	0.0	-76.14	440.84	7.96	-68.18
C[NH+](C)C1CCN(CCNC(=O)CC2=CC=CC(C(=O)[O-])=C2)CC1	REAL300004660731	0	51	0.0	-82.75	390.42	6.79	-75.96
C[NH+](C)C1CCN(CCNC(=O)C2CCCC(C(=O)[O-])C2)CC1	REAL300004660732	0	54	0.0	-82.61	385.35	6.21	-76.40
C[NH+](C)C1CCN(CCNC(=O)C2=CC=C(C(=O)[O-])N=C2)CC1	REAL300004660733	0	47	0.0	-74.59	361.62	4.34	-70.25
C[NH+](C)C1CCN(CCNC(=O)C2=CC=C(C(=O)[O-])C=N2)CC1	REAL300004660734	0	47	0.0	-66.59	363.15	4.39	-62.20
C[NH+](C)C1CCN(CCNC(=O)CC(C)(C)CC(=O)[O-])CC1	REAL300004660735	0	53	0.0	-73.58	374.90	5.55	-68.03
C[NH+](C)C1CCN(CCNC(=O)C2=CC=C(C(=O)[O-])C=C2F)CC1	REAL300004660736	0	48	0.0	-74.15	370.27	6.20	-67.95
C[NH+](C)C1CCN(CCNC(=O)C2=CN=C(C(=O)[O-])C=N2)CC1	REAL300004660737	0	46	0.0	-68.34	358.73	2.53	-65.81
C[NH+](C)C1CCN(CCNC(=O)[C@H]2CC[C@H](C(=O)[O-])CC2)CC1	REAL300004660738	0	54	0.0	-74.43	391.86	6.37	-68.06
C[NH+](C)C1CCN(CCNC(=O)C2CCC(C(=O)[O-])CC2)CC1	REAL300004660739	0	54	0.0	-74.35	391.88	6.37	-67.98
C[NH+](C)C1CCN(CCNC(=O)CC2=CC=C(C(=O)[O-])C=C2)CC1	REAL300004660740	0	51	0.0	-84.02	390.41	6.80	-77.22
C[NH+](C)C1CCN(CCNC(=O)CN2C=C(C(=O)[O-])N=N2)CC1	REAL300004660741	0	47	0.0	-86.15	367.57	2.78	-83.37
CC1=NC(C(=O)NCCN2CCC([NH+](C)C)CC2)=CC=C1C(=O)[O-]	REAL300004660742	0	50	0.0	-66.40	379.41	4.91	-61.49
C[NH+](C)C1CCN(CCNC(=O)C2=CC(Br)=CC(C(=O)[O-])=C2)CC1	REAL300004660743	0	48	0.0	-76.18	387.03	6.72	-69.46
C[NH+](C)C1CCN(CCNC(=O)C2=CC=C(C(=O)[O-])C=C2)CC1	REAL300004660744	0	48	0.0	-74.31	365.74	6.14	-68.17
C[NH+](C)C1CCN(CCNC(=O)[C@H]2CC[C@@H](C(=O)[O-])C2)CC1	REAL300004660745	0	51	0.0	-78.93	371.94	5.55	-73.38
C[NH+](C)C1CCN(CCNC(=O)C2=CC=CC(CC(=O)[O-])=C2)CC1	REAL300004660746	0	51	0.0	-77.78	387.93	6.88	-70.90
C[NH+](C)C1CCN(CCNC(=O)C2=CC=CC=C2C2=CC=CC=C2C(=O)[O-])CC1	REAL300004660747	0	58	0.0	-78.37	431.81	9.50	-68.87
C[NH+](C)C1CCN(CCNC(=O)C2=C(CC(=O)[O-])OC=C2)CC1	REAL300004660748	0	48	0.0	-78.36	368.19	5.04	-73.32
CC1=COC(CC(=O)[O-])=C1C(=O)NCCN1CCC([NH+](C)C)CC1	REAL300004660749	0	51	0.0	-78.49	395.05	5.66	-72.83
C[NH+](C)C1CCN(CCNC(=O)C2=CC(C(=O)[O-])=CC=N2)CC1	REAL300004660750	0	47	0.0	-73.39	363.35	4.41	-68.98
C[NH+](C)C1CCN(CCNC(=O)C23CC(C(=O)[O-])(C2)C3)CC1	REAL300004660751	0	49	0.0	-72.63	368.07	5.52	-67.11
C[NH+](C)C1CCN(CCNC(=O)CC2CCC(C(=O)[O-])CC2)CC1	REAL300004660752	0	57	0.0	-79.64	410.55	7.05	-72.59
C[NH+](C)C1CCN(CCNC(=O)C23CCC(C(=O)[O-])(CC2)C3)CC1	REAL300004660753	0	55	0.0	-80.99	399.71	6.51	-74.48
C[NH+](C)C1CCN(CCNC(=O)C23CCC(C(=O)[O-])(CC2)CC3)CC1	REAL300004660754	0	58	0.0	-75.60	409.30	7.03	-68.57
C[NH+](C)C1CCN(CCNC(=O)CC(C)(C)CC(=O)[O-])CC1	REAL300004660755	0	53	0.0	-73.58	374.90	5.55	-68.03
C[NH+](C)C1CCN(CCNC(=O)C2=CC=NC3=C(C(=O)[O-])C=NN32)CC1	REAL300004660756	0	50	0.0	-78.89	387.61	5.42	-73.47
C[NH+](C)C1CCN(CCNC(=O)C2=C(CC(=O)[O-])C3=CC=CC=C3N2)CC1	REAL300004660757	0	55	0.0	-83.11	417.90	6.83	-76.28
C[NH+](C)C1CCN(CCNC(=O)C2=NOC(C(=O)[O-])=C2)CC1	REAL300004660758	0	44	0.0	-64.52	346.62	3.69	-60.83
C[NH+](C)C1CCN(CCNC(=O)C2(C(=O)[O-])CCCC2)CC1	REAL300004660759	0	51	0.0	-64.82	368.81	5.62	-59.20
C[NH+](C)C1CCN(CCNC(=O)CC2CCCC3=CC=C(C(=O)[O-])C=C32)CC1	REAL300004660760	0	61	0.0	-76.16	444.65	9.02	-67.14
CC1=C(C(=O)NCCN2CCC([NH+](C)C)CC2)C=C(C(=O)[O-])O1	REAL300004660761	0	48	0.0	-69.93	368.88	5.25	-64.68
CC1=C(C(=O)[O-])OC(C(=O)NCCN2CCC([NH+](C)C)CC2)=C1	REAL300004660762	0	48	0.0	-66.75	370.10	5.10	-61.65
C[NH+](C)C1CCN(CCNC(=O)CN2C=C(C(=O)[O-])C=N2)CC1	REAL300004660763	0	48	0.0	-82.10	371.38	4.09	-78.01
C[NH+](C)C1CCN(CCNC(=O)C2=CC=C(C=CC(=O)[O-])O2)CC1	REAL300004660764	0	49	0.0	-69.54	385.30	5.71	-63.83
C[NH+](C)C1CCN(CCNC(=O)C2(C(=O)[O-])CC3(CCC3)C2)CC1	REAL300004660765	0	55	0.0	-63.94	396.88	6.83	-57.11
C[NH+](C)C1CCN(CCNC(=O)C2=CC=C(OCC(=O)[O-])C=C2)CC1	REAL300004660766	0	52	0.0	-74.05	396.75	6.41	-67.64
C[NH+](C)C1CCN(CCNC(=O)C2CC(C(=O)[O-])=NN2C2=CC=CC=C2)CC1	REAL300004660767	0	57	0.0	-83.50	434.05	6.70	-76.80
C[NH+](C)C1CCN(CCNC(=O)CCSCC(=O)[O-])CC1	REAL300004660768	0	48	0.0	-72.30	375.57	5.31	-66.99
C[NH+](C)C1CCN(CCNC(=O)C2=CC=C(C(=O)[O-])C=N2)CC1	REAL300004660769	0	47	0.0	-66.59	363.15	4.39	-62.20
CN1N=C(C(=O)[O-])C=C1C(=O)NCCN1CCC([NH+](C)C)CC1	REAL300004660770	0	48	0.0	-74.13	368.19	3.78	-70.35
C[C@@H]1C[C@H](C(=O)NCCN2CCC([NH+](C)C)CC2)O[C@H]1C(=O)[O-]	REAL300004660771	0	52	0.0	-80.63	388.05	5.63	-75.00
C[NH+](C)C1CCN(CCNC(=O)C(C)(C)CCC(=O)[O-])CC1	REAL300004660772	0	53	0.0	-78.55	383.71	5.68	-72.87
C[NH+](C)C1CCN(CCNC(=O)C2=CC=C(CC(=O)[O-])C=C2)CC1	REAL300004660773	0	51	0.0	-72.21	387.93	6.90	-65.31
C[NH+](C)C1CCN(CCNC(=O)C2=CC=C(C=CC(=O)[O-])C=C2)CC1	REAL300004660774	0	52	0.0	-75.71	397.82	7.40	-68.31
C[NH+](C)C1CCN(CCNC(=O)C=CC2=CC(C(=O)[O-])=CO2)CC1	REAL300004660775	0	49	0.0	-74.84	384.82	5.56	-69.28
C[NH+](C)C1CCN(CCNC(=O)C2=CC=CC=C2CCC(=O)[O-])CC1	REAL300004660776	0	54	0.0	-81.16	400.77	7.64	-73.52
C[NH+](C)C1CCN(CCNC(=O)COCC2=C(C(=O)[O-])N=CO2)CC1	REAL300004660777	0	51	0.0	-84.92	398.51	1.86	-83.06
C[NH+](C)C1CCN(CCNC(=O)C=CC2=CC=C(C(=O)[O-])O2)CC1	REAL300004660778	0	49	0.0	-72.56	386.35	5.94	-66.62
C[NH+](C)C1CCN(CCNC(=O)[C@H]2CC[C@@H](C(=O)[O-])C2)CC1	REAL300004660779	0	51	0.0	-78.93	371.94	5.55	-73.38
CC1=CC=C(C(=O)NCCN2CCC([NH+](C)C)CC2)C=C1C(=O)[O-]	REAL300004660780	0	51	0.0	-82.87	381.74	6.66	-76.21
C[NH+](C)C1CCN(CCNC(=O)C2=CN=CC(C(=O)[O-])=C2)CC1	REAL300004660781	0	47	0.0	-75.54	360.91	4.32	-71.22
CC1=NC=C(C(=O)[O-])C=C1C(=O)NCCN1CCC([NH+](C)C)CC1	REAL300004660782	0	50	0.0	-64.98	377.19	4.98	-60.00
C[NH+](C)C1CCN(CCNC(=O)CN2C=CC(C(=O)[O-])=N2)CC1	REAL300004660783	0	48	0.0	-93.63	371.82	4.29	-89.34
C[NH+](C)C1CCN(CCNC(=O)CCCN2C=CC(C(=O)[O-])=N2)CC1	REAL300004660784	0	54	0.0	-93.40	415.43	5.66	-87.74
C[NH+](C)C1CCN(CCNC(=O)[C@H]2CC[C@@H](CCC(=O)[O-])O2)CC1	REAL300004660785	0	55	0.0	-82.06	409.56	6.08	-75.98
C[NH+](C)C1CCN(CCNC(=O)CC[C@@H]2C[C@H](C(=O)[O-])CO2)CC1	REAL300004660786	0	55	0.0	-74.45	407.45	4.75	-69.70
CC1=C(C(=O)NCCN2CCC([NH+](C)C)CC2)OC(C(=O)[O-])=C1	REAL300004660787	0	48	0.0	-66.68	369.98	5.20	-61.48
C[NH+](C)C1CCN(CCNC(=O)[C@@H]2C3C=CC(CC3)[C@@H]2C(=O)[O-])CC1	REAL300004660788	0	56	0.0	-63.71	389.36	7.51	-56.20
C[NH+](C)C1CCN(CCNC(=O)[C@H]2CCCC[C@H]2C(=O)[O-])CC1	REAL300004660789	0	54	0.0	-78.27	378.02	6.72	-71.55
C[NH+](C)C1CCN(CCNC(=O)CN2CCCC(C(=O)[O-])C2)CC1	REAL300004660790	1	56	0.0	-72.70	404.93	4.17	-68.53
C[NH+](C)C1CCN(CCNC(=O)C2(C(=O)[O-])CC2C2=CC=CC=C2)CC1	REAL300004660791	0	55	0.0	-63.91	405.70	8.16	-55.75
C[NH+](C)C1CCN(CCNC(=O)C2=C(CC(=O)[O-])C3=CC=CC=C3N2)CC1	REAL300004660792	0	55	0.0	-83.11	417.90	6.83	-76.28
C[NH+](C)C1CCN(CCNC(=O)CN2C=C(C(=O)[O-])C3=CC=CC=C32)CC1	REAL300004660793	0	55	0.0	-92.79	423.76	8.24	-84.55
C[NH+](C)C1CCN(CCNC(=O)C2CC3(CC3C(=O)[O-])C2)CC1	REAL300004660794	0	52	0.0	-82.81	383.69	7.28	-75.53
CC(C)[C@@]1(C(=O)[O-])C[C@@H]1C(=O)NCCN1CCC([NH+](C)C)CC1	REAL300004660795	0	54	0.0	-82.95	396.40	6.71	-76.24
CC1=CC=C(C(=O)[O-])C=C1C(=O)NCCN1CCC([NH+](C)C)CC1	REAL300004660796	0	51	0.0	-67.98	381.78	6.80	-61.18
C[NH+](C)C1CCN(CCNC(=O)C2CC(C)(C(=O)[O-])C2)CC1	REAL300004660797	0	51	0.0	-69.31	374.91	5.53	-63.78
C[NH+](C)C1CCN(CCNC(=O)C2=C(C(=O)[O-])SC=C2)CC1	REAL300004660798	0	45	0.0	-83.20	353.20	6.07	-77.13
C[NH+](C)C1CCN(CCNC(=O)C2=CC(C(=O)[O-])=NN2)CC1	REAL300004660799	0	45	0.0	-78.06	349.61	2.54	-75.52
CC1=C(C(=O)[O-])C=NC=C1C(=O)NCCN1CCC([NH+](C)C)CC1	REAL300004660800	0	50	0.0	-73.37	371.40	4.89	-68.48
CC1=CC(C(=O)[O-])=CC=C1C(=O)NCCN1CCC([NH+](C)C)CC1	REAL300004660801	0	51	0.0	-74.28	381.77	6.80	-67.48
C[NH+](C)C1CCN(CCNC(=O)C2=CC=C(C(=O)[O-])C=C2Cl)CC1	REAL300004660802	0	48	0.0	-72.91	378.23	6.63	-66.28
C[NH+](C)C1CCN(CCNC(=O)C2CC3(CC(C(=O)[O-])C3)C2)CC1	REAL300004660803	0	55	0.0	-76.37	406.70	6.98	-69.39
COC1=CC(C(=O)[O-])=NC(C(=O)NCCN2CCC([NH+](C)C)CC2)=C1	REAL300004660804	0	51	0.0	-65.85	393.60	3.72	-62.13
CN1C(C(=O)[O-])=CC=C1C(=O)NCCN1CCC([NH+](C)C)CC1	REAL300004660805	0	49	0.0	-74.24	368.32	5.34	-68.90
C[NH+](C)C1CCN(CCNC(=O)C2(C(=O)[O-])CC=CC2)CC1	REAL300004660806	0	49	0.0	-66.05	363.24	5.49	-60.56
C[NH+](C)C1CCN(CCNC(=O)C2=CC=C(CCC(=O)[O-])C=C2)CC1	REAL300004660807	0	54	0.0	-73.54	409.33	7.70	-65.84
CC1=NNC(C(=O)NCCN2CCC([NH+](C)C)CC2)=C1C(=O)[O-]	REAL300004660808	0	48	0.0	-78.35	361.28	3.94	-74.41
C[NH+](C)C1CCN(CCNC(=O)CC2(CC(=O)[O-])CC2)CC1	REAL300004660809	0	51	0.0	-71.16	379.66	5.86	-65.30
C[NH+](C)C1CCN(CCNC(=O)C2CC3(C2)C(C(=O)[O-])C3(F)F)CC1	REAL300004660810	0	52	0.0	-73.79	399.82	6.62	-67.17
C[NH+](C)C1CCN(CCNC(=O)C2=CSC(C(=O)[O-])=N2)CC1	REAL300004660811	0	44	0.0	-64.90	355.41	3.27	-61.63
CC1=C(C(=O)NCCN2CCC([NH+](C)C)CC2)C=C(C(=O)[O-])S1	REAL300004660812	0	48	0.0	-68.02	376.17	5.97	-62.05
C[NH+](C)C1CCN(CCNC(=O)C2=CC3=C(SC(C(=O)[O-])=C3)S2)CC1	REAL300004660813	0	48	0.0	-74.50	395.56	6.70	-67.80
COC1=CC(C(=O)[O-])=C(Cl)C(C(=O)NCCN2CCC([NH+](C)C)CC2)=C1	REAL300004660814	0	52	0.0	-76.87	403.46	5.80	-71.07
CC1=C(C(=O)[O-])C=CC(F)=C1C(=O)NCCN1CCC([NH+](C)C)CC1	REAL300004660815	0	51	0.0	-68.06	389.67	6.41	-61.65
C[NH+](C)C1CCN(CCNC(=O)C2=CC3=C(C(=O)[O-])C=CC=C3S2)CC1	REAL300004660816	0	51	0.0	-83.11	400.92	7.40	-75.71
C[NH+](C)C1CCN(CCNC(=O)CCC2=CC=CN=C2C(=O)[O-])CC1	REAL300004660817	0	53	0.0	-80.04	399.32	5.58	-74.46
C[NH+](C)C1CCN(CCNC(=O)C23CC(C(=O)[O-])(C2)CO3)CC1	REAL300004660818	0	50	0.0	-69.05	375.61	3.72	-65.33
C[NH+](C)C1CCN(CCNC(=O)/C=C/C2=CC=C(C(=O)[O-])C=C2)CC1	REAL300004660819	0	52	0.0	-78.13	400.26	7.32	-70.81
C[NH+](C)C1CCN(CCNC(=O)C2(C(=O)[O-])CC3(CCC3)C2)CC1	REAL300004660820	0	55	0.0	-63.94	396.88	6.83	-57.11
CN1N=CC(C(=O)[O-])=C1C(=O)NCCN1CCC([NH+](C)C)CC1	REAL300004660821	0	48	0.0	-76.25	371.72	3.54	-72.71
C[NH+](C)C1CCN(CCNC(=O)C2=CC3=C(N2)C(C(=O)[O-])=CS3)CC1	REAL300004660822	0	49	0.0	-68.97	390.92	5.14	-63.83
C[NH+](C)C1CCN(CCNC(=O)C2=CC3=C(C=C(C(=O)[O-])S3)N2)CC1	REAL300004660823	0	49	0.0	-74.90	391.10	5.27	-69.63
C[NH+](C)C1CCN(CCNC(=O)C2=CC3=C(N2)C(C(=O)[O-])=CO3)CC1	REAL300004660824	0	49	0.0	-69.58	382.27	4.28	-65.30
CC1=C(C(=O)[O-])C=CC=C1C(=O)NCCN1CCC([NH+](C)C)CC1	REAL300004660825	0	51	0.0	-80.26	375.90	6.67	-73.59
C[NH+](C)C1CCN(CCNC(=O)C=CC2=CC=C(C(=O)[O-])N=C2)CC1	REAL300004660826	0	51	0.0	-79.85	396.04	5.54	-74.31
C=C1CCC1(C(=O)[O-])C(=O)NCCN1CCC([NH+](C)C)CC1	REAL300004660827	0	49	0.0	-65.02	365.86	5.59	-59.43
C[NH+](C)C1CCN(CCNC(=O)C2=CC(C(=O)[O-])=CS2)CC1	REAL300004660828	0	45	0.0	-78.57	358.96	5.13	-73.44
C[NH+](C)C1CCN(CCNC(=O)[C@@H]2[C@H]3CC[C@H](O3)[C@@H]2C(=O)[O-])CC1	REAL300004660829	0	53	0.0	-76.60	386.03	4.27	-72.33
C[NH+](C)C1CCN(CCNC(=O)C2=CC=CC3=C(C(=O)[O-])C=CC=C23)CC1	REAL300004660830	0	54	0.0	-79.56	401.75	8.19	-71.37
CC(C)[C@]1(C(=O)NCCN2CCC([NH+](C)C)CC2)C[C@H]1C(=O)[O-]	REAL300004660831	0	54	0.0	-67.18	392.58	6.43	-60.75
CC1=CC(C(=O)[O-])=CC=C1CC(=O)NCCN1CCC([NH+](C)C)CC1	REAL300004660832	0	54	0.0	-85.13	407.11	7.26	-77.87
C[NH+](C)C1CCN(CCNC(=O)CC2=CC(C(=O)[O-])=CS2)CC1	REAL300004660833	0	48	0.0	-81.71	381.96	5.94	-75.77
C[NH+](C)C1CCN(CCNC(=O)CC2=CC=C(C(=O)[O-])C(F)=C2)CC1	REAL300004660834	0	51	0.0	-86.71	394.96	6.83	-79.88
C[NH+](C)C1CCN(CCNC(=O)[C@H]2[C@@H](C(=O)[O-])C2(C)C)CC1	REAL300004660835	0	51	0.0	-63.59	370.39	5.74	-57.85
C[NH+](C)C1CCN(CCNC(=O)C2=C3CCCCC3=C(C(=O)[O-])S2)CC1	REAL300004660836	0	55	0.0	-70.34	414.75	7.66	-62.68
C[NH+](C)C1CCN(CCNC(=O)C23CCC(C(=O)[O-])(CC2)CC3)CC1	REAL300004660837	0	58	0.0	-75.60	409.30	7.03	-68.57
O=C([O-])C1CCC[N@H+](CC(=O)NC2CCN(C3=CC=CN=N3)CC2)C1	REAL300004660915	0	50	0.0	-55.44	380.68	6.24	-49.20
O=C([O-])C1CCC[N@@H+](CC(=O)NC2CCN(C3=CC=CN=N3)CC2)C1	REAL300004660915	1	50	0.0	-55.00	373.94	6.20	-48.80
CC1=CC(OC2=CC=C(NC(=O)C[N@@H+]3CCCC(C(=O)[O-])C3)C=C2)=NN1	REAL300004661048	0	48	0.0	-54.58	371.67	6.50	-48.08
CC1=CC(OC2=CC=C(NC(=O)C[N@H+]3CCCC(C(=O)[O-])C3)C=C2)=NN1	REAL300004661048	1	48	0.0	-56.15	378.17	6.45	-49.70
CC1CC(NC(=O)C2=CC=C(C(=O)[O-])C=C2)C[N@@H+]1CC1=CC=CC=C1	REAL300004661101	0	47	0.0	-77.45	375.24	10.13	-67.32
CC1CC(NC(=O)C2=CC=C(C(=O)[O-])C=C2)C[N@H+]1CC1=CC=CC=C1	REAL300004661101	1	47	0.0	-76.10	374.25	10.17	-65.93
CC1CC(NC(=O)C2=CC=CC(OCC(=O)[O-])=C2)C[N@@H+]1CC1=CC=CC=C1	REAL300004661102	0	51	0.0	-84.52	400.36	10.07	-74.45
CC1CC(NC(=O)C2=CC=CC(OCC(=O)[O-])=C2)C[N@H+]1CC1=CC=CC=C1	REAL300004661102	1	51	0.0	-84.60	400.27	10.09	-74.51
CC1CC(NC(=O)C2=CC=CC(C(=O)[O-])=C2)C[N@@H+]1CC1=CC=CC=C1	REAL300004661103	0	47	0.0	-85.89	369.11	9.82	-76.07
CC1CC(NC(=O)C2=CC=CC(C(=O)[O-])=C2)C[N@H+]1CC1=CC=CC=C1	REAL300004661103	1	47	0.0	-87.64	369.19	9.81	-77.83
CC1CC(NC(=O)C2=CC=C(C(=O)[O-])S2)C[N@@H+]1CC1=CC=CC=C1	REAL300004661104	0	44	0.0	-68.87	370.46	9.48	-59.39
CC1CC(NC(=O)C2=CC=C(C(=O)[O-])S2)C[N@H+]1CC1=CC=CC=C1	REAL300004661104	1	44	0.0	-68.71	368.55	9.31	-59.40
CC1CC(NC(=O)C2=CC=CC(C(=O)[O-])=N2)C[N@@H+]1CC1=CC=CC=C1	REAL300004661105	0	46	0.0	-62.91	367.23	8.09	-54.82
CC1CC(NC(=O)C2=CC=CC(C(=O)[O-])=N2)C[N@H+]1CC1=CC=CC=C1	REAL300004661105	1	46	0.0	-62.58	372.46	8.42	-54.16
CC(SC1=CC=CC=C1C(=O)NC1CC(C)[N@H+](CC2=CC=CC=C2)C1)C(=O)[O-]	REAL300004661106	0	54	0.0	-82.51	428.05	11.89	-70.62
CC(SC1=CC=CC=C1C(=O)NC1CC(C)[N@@H+](CC2=CC=CC=C2)C1)C(=O)[O-]	REAL300004661106	1	54	0.0	-82.56	421.67	11.56	-71.00
CC1CC(NC(=O)CCC2=CC=C(C(=O)[O-])C=C2)C[N@@H+]1CC1=CC=CC=C1	REAL300004661107	0	53	0.0	-81.00	415.29	11.33	-69.67
CC1CC(NC(=O)CCC2=CC=C(C(=O)[O-])C=C2)C[N@H+]1CC1=CC=CC=C1	REAL300004661107	1	53	0.0	-80.95	422.88	11.78	-69.17
CC1CC(NC(=O)C2=CC=NC(C(=O)[O-])=C2)C[N@@H+]1CC1=CC=CC=C1	REAL300004661108	0	46	0.0	-88.65	365.20	8.05	-80.60
CC1CC(NC(=O)C2=CC=NC(C(=O)[O-])=C2)C[N@H+]1CC1=CC=CC=C1	REAL300004661108	1	46	0.0	-90.28	365.27	8.06	-82.22
CC1CC(NC(=O)C=CC2=CC=C(C(=O)[O-])C=C2)C[N@@H+]1CC1=CC=CC=C1	REAL300004661109	0	51	0.0	-80.54	403.63	11.01	-69.53
CC1CC(NC(=O)C=CC2=CC=C(C(=O)[O-])C=C2)C[N@H+]1CC1=CC=CC=C1	REAL300004661109	1	51	0.0	-79.64	408.81	11.34	-68.30
CC1CC(NC(=O)C2=CC(C(=O)[O-])=CC([N+](=O)[O-])=C2)C[N@@H+]1CC1=CC=CC=C1	REAL300004661110	0	49	0.0	-63.41	402.49	10.81	-52.60
CC1CC(NC(=O)C2=CC(C(=O)[O-])=CC([N+](=O)[O-])=C2)C[N@H+]1CC1=CC=CC=C1	REAL300004661110	1	49	0.0	-79.13	397.34	10.47	-68.66
CC1CC(NC(=O)C2=CC(C(=O)[O-])=CC([N+](=O)[O-])=C2)C[N@@H+]1CC1=CC=CC=C1	REAL300004661111	0	49	0.0	-63.41	402.49	10.81	-52.60
CC1CC(NC(=O)C2=CC(C(=O)[O-])=CC([N+](=O)[O-])=C2)C[N@H+]1CC1=CC=CC=C1	REAL300004661111	1	49	0.0	-79.13	397.34	10.47	-68.66
CC1CC(NC(=O)C2=CC=C(C(=O)[O-])O2)C[N@@H+]1CC1=CC=CC=C1	REAL300004661112	0	44	0.0	-64.37	355.55	8.21	-56.16
CC1CC(NC(=O)C2=CC=C(C(=O)[O-])O2)C[N@H+]1CC1=CC=CC=C1	REAL300004661112	1	44	0.0	-64.10	361.73	8.53	-55.57
CC1CC(NC(=O)CCC2=CC=CC=C2C(=O)[O-])C[N@@H+]1CC1=CC=CC=C1	REAL300004661113	0	53	0.0	-70.99	406.64	11.06	-59.93
CC1CC(NC(=O)CCC2=CC=CC=C2C(=O)[O-])C[N@H+]1CC1=CC=CC=C1	REAL300004661113	1	53	0.0	-69.53	411.71	11.38	-58.15
CC1=CC(C(=O)NC2CC(C)[N@@H+](CC3=CC=CC=C3)C2)=CC(C)=C1OCC(=O)[O-]	REAL300004661114	0	57	0.0	-79.17	444.22	11.66	-67.51
CC1=CC(C(=O)NC2CC(C)[N@H+](CC3=CC=CC=C3)C2)=CC(C)=C1OCC(=O)[O-]	REAL300004661114	1	57	0.0	-78.23	449.35	11.99	-66.24
CC1CC(NC(=O)CC2=CC=CC(C(=O)[O-])=C2)C[N@@H+]1CC1=CC=CC=C1	REAL300004661115	0	50	0.0	-84.25	393.90	10.51	-73.74
CC1CC(NC(=O)CC2=CC=CC(C(=O)[O-])=C2)C[N@H+]1CC1=CC=CC=C1	REAL300004661115	1	50	0.0	-85.41	401.49	10.96	-74.45
CC1CC(NC(=O)C2(C(=O)[O-])CC2)C[N@@H+]1CC1=CC=CC=C1	REAL300004661116	0	44	0.0	-51.99	348.81	8.84	-43.15
CC1CC(NC(=O)C2(C(=O)[O-])CC2)C[N@H+]1CC1=CC=CC=C1	REAL300004661116	1	44	0.0	-54.34	347.88	8.69	-45.65
CC1CC(NC(=O)C2(C(=O)[O-])CC2)C[N@@H+]1CC1=CC=CC=C1	REAL300004661117	0	44	0.0	-51.99	348.81	8.84	-43.15
CC1CC(NC(=O)C2(C(=O)[O-])CC2)C[N@H+]1CC1=CC=CC=C1	REAL300004661117	1	44	0.0	-54.34	347.88	8.69	-45.65
CC1CC(NC(=O)C2CCCC(C(=O)[O-])C2)C[N@@H+]1CC1=CC=CC=C1	REAL300004661118	0	53	0.0	-85.92	388.88	9.87	-76.05
CC1CC(NC(=O)C2CCCC(C(=O)[O-])C2)C[N@H+]1CC1=CC=CC=C1	REAL300004661118	1	53	0.0	-83.55	394.88	10.02	-73.53
CC1CC(NC(=O)C2=CC=C(C(=O)[O-])N=C2)C[N@@H+]1CC1=CC=CC=C1	REAL300004661119	0	46	0.0	-77.14	372.05	8.53	-68.61
CC1CC(NC(=O)C2=CC=C(C(=O)[O-])N=C2)C[N@H+]1CC1=CC=CC=C1	REAL300004661119	1	46	0.0	-76.86	365.06	8.04	-68.82
CC1CC(NC(=O)C2=CC=C(C(=O)[O-])C=N2)C[N@@H+]1CC1=CC=CC=C1	REAL300004661120	0	46	0.0	-65.57	366.69	8.07	-57.50
CC1CC(NC(=O)C2=CC=C(C(=O)[O-])C=N2)C[N@H+]1CC1=CC=CC=C1	REAL300004661120	1	46	0.0	-66.06	371.67	8.41	-57.65
CC1CC(NC(=O)CC(C)(C)CC(=O)[O-])C[N@@H+]1CC1=CC=CC=C1	REAL300004661121	0	52	0.0	-72.83	383.45	9.59	-63.24
CC1CC(NC(=O)CC(C)(C)CC(=O)[O-])C[N@H+]1CC1=CC=CC=C1	REAL300004661121	1	52	0.0	-74.88	385.98	9.72	-65.16
CC1CC(NC(=O)C2=CC=C(C(=O)[O-])C=C2F)C[N@@H+]1CC1=CC=CC=C1	REAL300004661122	0	47	0.0	-77.99	373.82	9.87	-68.12
CC1CC(NC(=O)C2=CC=C(C(=O)[O-])C=C2F)C[N@H+]1CC1=CC=CC=C1	REAL300004661122	1	47	0.0	-77.86	379.83	10.20	-67.66
CC1CC(NC(=O)C2=CN=C(C(=O)[O-])C=N2)C[N@@H+]1CC1=CC=CC=C1	REAL300004661123	0	45	0.0	-69.04	369.16	6.72	-62.32
CC1CC(NC(=O)C2=CN=C(C(=O)[O-])C=N2)C[N@H+]1CC1=CC=CC=C1	REAL300004661123	1	45	0.0	-69.33	368.33	6.51	-62.82
CC1CC(NC(=O)[C@H]2CC[C@H](C(=O)[O-])CC2)C[N@@H+]1CC1=CC=CC=C1	REAL300004661124	0	53	0.0	-75.59	394.01	10.05	-65.54
CC1CC(NC(=O)[C@H]2CC[C@H](C(=O)[O-])CC2)C[N@H+]1CC1=CC=CC=C1	REAL300004661124	1	53	0.0	-75.56	400.11	10.33	-65.23
CC1CC(NC(=O)C2CCC(C(=O)[O-])CC2)C[N@@H+]1CC1=CC=CC=C1	REAL300004661125	0	53	0.0	-76.41	401.36	10.37	-66.04
CC1CC(NC(=O)C2CCC(C(=O)[O-])CC2)C[N@H+]1CC1=CC=CC=C1	REAL300004661125	1	53	0.0	-75.56	392.53	10.23	-65.33
CC1CC(NC(=O)CC2=CC=C(C(=O)[O-])C=C2)C[N@@H+]1CC1=CC=CC=C1	REAL300004661126	0	50	0.0	-88.63	393.89	10.52	-78.11
CC1CC(NC(=O)CC2=CC=C(C(=O)[O-])C=C2)C[N@H+]1CC1=CC=CC=C1	REAL300004661126	1	50	0.0	-87.93	401.48	10.97	-76.96
CC1CC(NC(=O)CN2C=C(C(=O)[O-])N=N2)C[N@@H+]1CC1=CC=CC=C1	REAL300004661127	0	46	0.0	-89.98	371.04	6.50	-83.48
CC1CC(NC(=O)CN2C=C(C(=O)[O-])N=N2)C[N@H+]1CC1=CC=CC=C1	REAL300004661127	1	46	0.0	-86.49	376.04	6.81	-79.68
CC1=NC(C(=O)NC2CC(C)[N@@H+](CC3=CC=CC=C3)C2)=CC=C1C(=O)[O-]	REAL300004661128	0	49	0.0	-66.62	382.80	8.60	-58.02
CC1=NC(C(=O)NC2CC(C)[N@H+](CC3=CC=CC=C3)C2)=CC=C1C(=O)[O-]	REAL300004661128	1	49	0.0	-65.95	382.85	8.60	-57.35
CC1CC(NC(=O)C2=CC=C(C(=O)[O-])C=C2)C[N@@H+]1CC1=CC=CC=C1	REAL300004661129	0	47	0.0	-77.45	375.24	10.13	-67.32
CC1CC(NC(=O)C2=CC=C(C(=O)[O-])C=C2)C[N@H+]1CC1=CC=CC=C1	REAL300004661129	1	47	0.0	-76.10	374.25	10.17	-65.93
CC1CC(NC(=O)[C@H]2CC[C@@H](C(=O)[O-])C2)C[N@@H+]1CC1=CC=CC=C1	REAL300004661130	0	50	0.0	-82.73	376.88	9.44	-73.29
CC1CC(NC(=O)[C@H]2CC[C@@H](C(=O)[O-])C2)C[N@H+]1CC1=CC=CC=C1	REAL300004661130	1	50	0.0	-79.68	376.22	9.40	-70.28
CC1CC(NC(=O)C2=CC=CC(CC(=O)[O-])=C2)C[N@@H+]1CC1=CC=CC=C1	REAL300004661131	0	50	0.0	-78.72	391.30	10.58	-68.14
CC1CC(NC(=O)C2=CC=CC(CC(=O)[O-])=C2)C[N@H+]1CC1=CC=CC=C1	REAL300004661131	1	50	0.0	-79.83	391.37	10.58	-69.25
CC1CC(NC(=O)C2=C(CC(=O)[O-])OC=C2)C[N@@H+]1CC1=CC=CC=C1	REAL300004661132	0	47	0.0	-76.38	371.56	8.73	-67.65
CC1CC(NC(=O)C2=C(CC(=O)[O-])OC=C2)C[N@H+]1CC1=CC=CC=C1	REAL300004661132	1	47	0.0	-76.53	377.75	9.05	-67.48
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CC1CC(NC(=O)C2(C(=O)[O-])CCCC2)C[N@H+]1CC1=CC=CC=C1	REAL300004661147	1	50	0.0	-57.29	378.43	9.80	-47.49
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CC1CC(NC(=O)CN2C=C(C(=O)[O-])C=N2)C[N@@H+]1CC1=CC=CC=C1	REAL300004661150	0	47	0.0	-85.57	375.94	7.99	-77.58
CC1CC(NC(=O)CN2C=C(C(=O)[O-])C=N2)C[N@H+]1CC1=CC=CC=C1	REAL300004661150	1	47	0.0	-82.67	381.00	8.30	-74.37
CC1CC(NC(=O)C2=CC=C(C=CC(=O)[O-])O2)C[N@@H+]1CC1=CC=CC=C1	REAL300004661151	0	48	0.0	-66.77	388.85	9.39	-57.38
CC1CC(NC(=O)C2=CC=C(C=CC(=O)[O-])O2)C[N@H+]1CC1=CC=CC=C1	REAL300004661151	1	48	0.0	-66.66	388.74	9.40	-57.26
CC1CC(NC(=O)C2(C(=O)[O-])CC3(CCC3)C2)C[N@@H+]1CC1=CC=CC=C1	REAL300004661152	0	54	0.0	-54.48	405.49	10.85	-43.63
CC1CC(NC(=O)C2(C(=O)[O-])CC3(CCC3)C2)C[N@H+]1CC1=CC=CC=C1	REAL300004661152	1	54	0.0	-49.77	400.41	10.50	-39.27
CC1CC(NC(=O)C2=CC=C(OCC(=O)[O-])C=C2)C[N@@H+]1CC1=CC=CC=C1	REAL300004661153	0	51	0.0	-77.01	406.25	10.42	-66.59
CC1CC(NC(=O)C2=CC=C(OCC(=O)[O-])C=C2)C[N@H+]1CC1=CC=CC=C1	REAL300004661153	1	51	0.0	-75.66	405.26	10.45	-65.21
CC1CC(NC(=O)CCSCC(=O)[O-])C[N@@H+]1CC1=CC=CC=C1	REAL300004661154	0	47	0.0	-73.51	379.14	8.99	-64.52
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CC1CC(NC(=O)C2=CC=C(C(=O)[O-])C=N2)C[N@@H+]1CC1=CC=CC=C1	REAL300004661155	0	46	0.0	-65.57	366.69	8.07	-57.50
CC1CC(NC(=O)C2=CC=C(C(=O)[O-])C=N2)C[N@H+]1CC1=CC=CC=C1	REAL300004661155	1	46	0.0	-66.06	371.67	8.41	-57.65
CC1CC(NC(=O)COCC(=O)[O-])C[N@@H+]1CC1=CC=CC=C1	REAL300004661156	0	44	0.0	-78.65	347.99	7.68	-70.97
CC1CC(NC(=O)COCC(=O)[O-])C[N@H+]1CC1=CC=CC=C1	REAL300004661156	1	44	0.0	-77.44	353.19	8.01	-69.43
CC1CC(NC(=O)C2=CC(C(=O)[O-])=NN2C)C[N@@H+]1CC1=CC=CC=C1	REAL300004661157	0	47	0.0	-73.20	371.64	7.48	-65.72
CC1CC(NC(=O)C2=CC(C(=O)[O-])=NN2C)C[N@H+]1CC1=CC=CC=C1	REAL300004661157	1	47	0.0	-74.72	377.62	7.80	-66.92
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CC1CC(NC(=O)C(C)(C)CCC(=O)[O-])C[N@@H+]1CC1=CC=CC=C1	REAL300004661159	0	52	0.0	-80.58	393.50	9.82	-70.76
CC1CC(NC(=O)C(C)(C)CCC(=O)[O-])C[N@H+]1CC1=CC=CC=C1	REAL300004661159	1	52	0.0	-80.34	394.78	9.83	-70.51
CC1CC(NC(=O)C2=CC=C(CC(=O)[O-])C=C2)C[N@@H+]1CC1=CC=CC=C1	REAL300004661160	0	50	0.0	-74.10	397.42	10.90	-63.20
CC1CC(NC(=O)C2=CC=C(CC(=O)[O-])C=C2)C[N@H+]1CC1=CC=CC=C1	REAL300004661160	1	50	0.0	-72.54	396.44	10.94	-61.60
CC1CC(NC(=O)C2=CC=C(C=CC(=O)[O-])C=C2)C[N@@H+]1CC1=CC=CC=C1	REAL300004661161	0	51	0.0	-78.83	407.32	11.41	-67.42
CC1CC(NC(=O)C2=CC=C(C=CC(=O)[O-])C=C2)C[N@H+]1CC1=CC=CC=C1	REAL300004661161	1	51	0.0	-79.15	401.32	11.08	-68.07
CC1CC(NC(=O)C=CC2=CC(C(=O)[O-])=CO2)C[N@@H+]1CC1=CC=CC=C1	REAL300004661162	0	48	0.0	-77.21	396.52	9.72	-67.49
CC1CC(NC(=O)C=CC2=CC(C(=O)[O-])=CO2)C[N@H+]1CC1=CC=CC=C1	REAL300004661162	1	48	0.0	-77.22	395.87	9.72	-67.50
CC1CC(NC(=O)C2=CC=CC=C2CCC(=O)[O-])C[N@@H+]1CC1=CC=CC=C1	REAL300004661163	0	53	0.0	-79.39	404.13	11.36	-68.03
CC1CC(NC(=O)C2=CC=CC=C2CCC(=O)[O-])C[N@H+]1CC1=CC=CC=C1	REAL300004661163	1	53	0.0	-80.61	410.32	11.67	-68.94
CC1CC(NC(=O)COCC2=C(C(=O)[O-])N=CO2)C[N@@H+]1CC1=CC=CC=C1	REAL300004661164	0	50	0.0	-84.21	401.84	5.57	-78.64
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CC1CC(NC(=O)C=CC2=CC=C(C(=O)[O-])O2)C[N@@H+]1CC1=CC=CC=C1	REAL300004661165	0	48	0.0	-72.56	398.05	10.08	-62.48
CC1CC(NC(=O)C=CC2=CC=C(C(=O)[O-])O2)C[N@H+]1CC1=CC=CC=C1	REAL300004661165	1	48	0.0	-72.52	397.40	10.10	-62.42
CC1CC(NC(=O)[C@H]2CC[C@@H](C(=O)[O-])C2)C[N@@H+]1CC1=CC=CC=C1	REAL300004661166	0	50	0.0	-82.73	376.88	9.44	-73.29
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CC1CC(NC(=O)[C@H]2[C@@H](C(=O)[O-])C2(C)C)C[N@@H+]1CC1=CC=CC=C1	REAL300004661231	0	50	0.0	-65.32	381.81	9.75	-55.57
CC1CC(NC(=O)[C@H]2[C@@H](C(=O)[O-])C2(C)C)C[N@H+]1CC1=CC=CC=C1	REAL300004661231	1	50	0.0	-64.17	375.88	9.33	-54.84
CC1CC(NC(=O)C2=C3CCCCC3=C(C(=O)[O-])S2)C[N@@H+]1CC1=CC=CC=C1	REAL300004661232	0	54	0.0	-69.96	418.13	11.36	-58.60
CC1CC(NC(=O)C2=C3CCCCC3=C(C(=O)[O-])S2)C[N@H+]1CC1=CC=CC=C1	REAL300004661232	1	54	0.0	-69.84	424.34	11.65	-58.19
CC1CC(NC(=O)C23CCC(C(=O)[O-])(CC2)CC3)C[N@@H+]1CC1=CC=CC=C1	REAL300004661233	0	57	0.0	-79.48	412.80	10.73	-68.75
CC1CC(NC(=O)C23CCC(C(=O)[O-])(CC2)CC3)C[N@H+]1CC1=CC=CC=C1	REAL300004661233	1	57	0.0	-79.23	418.80	11.03	-68.20
CC1(C)CCC[N@H+](CCNC(=O)C2=CC=C(C(=O)[O-])C=C2)C1	REAL300004661234	0	46	0.0	-75.43	348.92	8.46	-66.97
CC1(C)CCC[N@@H+](CCNC(=O)C2=CC=C(C(=O)[O-])C=C2)C1	REAL300004661234	1	46	0.0	-75.39	348.94	8.46	-66.93
CC1(C)CCC[N@H+](CCNC(=O)C2=CC=CC(OCC(=O)[O-])=C2)C1	REAL300004661235	0	50	0.0	-81.44	380.02	8.71	-72.73
CC1(C)CCC[N@@H+](CCNC(=O)C2=CC=CC(OCC(=O)[O-])=C2)C1	REAL300004661235	1	50	0.0	-81.49	380.00	8.71	-72.78
CC1(C)CCC[N@H+](CCNC(=O)C2=CC=CC(C(=O)[O-])=C2)C1	REAL300004661236	0	46	0.0	-84.43	348.94	8.44	-75.99
CC1(C)CCC[N@@H+](CCNC(=O)C2=CC=CC(C(=O)[O-])=C2)C1	REAL300004661236	1	46	0.0	-84.44	348.92	8.44	-76.00
CC1(C)CCC[N@H+](CCNC(=O)C2=CC=C(C(=O)[O-])S2)C1	REAL300004661237	0	43	0.0	-67.08	343.21	7.61	-59.47
CC1(C)CCC[N@@H+](CCNC(=O)C2=CC=C(C(=O)[O-])S2)C1	REAL300004661237	1	43	0.0	-67.07	343.24	7.61	-59.46
CC1(C)CCC[N@H+](CCNC(=O)C2=CC=CC(C(=O)[O-])=N2)C1	REAL300004661238	0	45	0.0	-59.24	347.03	6.72	-52.52
CC1(C)CCC[N@@H+](CCNC(=O)C2=CC=CC(C(=O)[O-])=N2)C1	REAL300004661238	1	45	0.0	-59.25	347.07	6.72	-52.53
CC(SC1=CC=CC=C1C(=O)NCC[N@@H+]1CCCC(C)(C)C1)C(=O)[O-]	REAL300004661239	0	53	0.0	-79.91	401.88	10.19	-69.72
CC(SC1=CC=CC=C1C(=O)NCC[N@H+]1CCCC(C)(C)C1)C(=O)[O-]	REAL300004661239	1	53	0.0	-78.88	403.77	10.28	-68.60
CCOC1=CC(C(=O)NCC[N@@H+]2CCCC(C)(C)C2)=CC=C1OCC(=O)[O-]	REAL300004661240	0	57	0.0	-80.78	430.99	9.39	-71.39
CCOC1=CC(C(=O)NCC[N@H+]2CCCC(C)(C)C2)=CC=C1OCC(=O)[O-]	REAL300004661240	1	57	0.0	-80.77	431.01	9.39	-71.38
CC1(C)CCC[N@H+](CCNC(=O)CCC2=CC=C(C(=O)[O-])C=C2)C1	REAL300004661241	0	52	0.0	-78.80	395.00	9.93	-68.87
CC1(C)CCC[N@@H+](CCNC(=O)CCC2=CC=C(C(=O)[O-])C=C2)C1	REAL300004661241	1	52	0.0	-78.79	394.99	9.93	-68.86
CC1(C)CCC[N@H+](CCNC(=O)C2=CC=NC(C(=O)[O-])=C2)C1	REAL300004661242	0	45	0.0	-87.30	345.03	6.67	-80.63
CC1(C)CCC[N@@H+](CCNC(=O)C2=CC=NC(C(=O)[O-])=C2)C1	REAL300004661242	1	45	0.0	-87.31	345.01	6.68	-80.63
CC1(C)CCC[N@H+](CCNC(=O)C=CC2=CC=C(C(=O)[O-])C=C2)C1	REAL300004661243	0	50	0.0	-78.89	383.46	9.64	-69.25
CC1(C)CCC[N@@H+](CCNC(=O)C=CC2=CC=C(C(=O)[O-])C=C2)C1	REAL300004661243	1	50	0.0	-78.85	383.44	9.64	-69.21
CC1(C)CCC[N@H+](CCNC(=O)CNS(=O)(=O)C2=CC=C(C(=O)[O-])C=C2)C1	REAL300004661244	0	54	0.0	-77.48	427.66	4.82	-72.66
CC1(C)CCC[N@@H+](CCNC(=O)CNS(=O)(=O)C2=CC=C(C(=O)[O-])C=C2)C1	REAL300004661244	1	54	0.0	-77.59	427.66	4.82	-72.77
CC1(C)CCC[N@H+](CCNC(=O)C2=CC(C(=O)[O-])=CC([N+](=O)[O-])=C2)C1	REAL300004661245	0	48	0.0	-76.41	377.10	9.10	-67.31
CC1(C)CCC[N@@H+](CCNC(=O)C2=CC(C(=O)[O-])=CC([N+](=O)[O-])=C2)C1	REAL300004661245	1	48	0.0	-76.47	377.08	9.10	-67.37
CC1(C)CCC[N@H+](CCNC(=O)C2=CC(C(=O)[O-])=CC([N+](=O)[O-])=C2)C1	REAL300004661246	0	48	0.0	-76.41	377.10	9.10	-67.31
CC1(C)CCC[N@@H+](CCNC(=O)C2=CC(C(=O)[O-])=CC([N+](=O)[O-])=C2)C1	REAL300004661246	1	48	0.0	-76.47	377.08	9.10	-67.37
CC1=C(C(=O)[O-])C=NN1C1=CC=C(C(=O)NCC[N@@H+]2CCCC(C)(C)C2)C=C1	REAL300004661247	0	56	0.0	-81.80	423.93	10.00	-71.80
CC1=C(C(=O)[O-])C=NN1C1=CC=C(C(=O)NCC[N@H+]2CCCC(C)(C)C2)C=C1	REAL300004661247	1	56	0.0	-81.77	423.92	10.00	-71.77
CC1(C)CCC[N@H+](CCNC(=O)C2=CC(C(=O)[O-])=NN2C2=CC=CC=C2)C1	REAL300004661248	0	53	0.0	-88.12	406.54	10.05	-78.07
CC1(C)CCC[N@@H+](CCNC(=O)C2=CC(C(=O)[O-])=NN2C2=CC=CC=C2)C1	REAL300004661248	1	53	0.0	-75.63	407.07	9.45	-66.18
CC1(C)CCC[N@H+](CCNC(=O)CCC2=CC=CC=C2C(=O)[O-])C1	REAL300004661249	0	52	0.0	-67.47	386.37	9.66	-57.81
CC1(C)CCC[N@@H+](CCNC(=O)CCC2=CC=CC=C2C(=O)[O-])C1	REAL300004661249	1	52	0.0	-66.75	386.07	9.66	-57.09
CC1=CC(C(=O)NCC[N@@H+]2CCCC(C)(C)C2)=CC(C)=C1OCC(=O)[O-]	REAL300004661250	0	56	0.0	-77.72	424.04	10.26	-67.46
CC1=CC(C(=O)NCC[N@H+]2CCCC(C)(C)C2)=CC(C)=C1OCC(=O)[O-]	REAL300004661250	1	56	0.0	-77.77	421.72	10.17	-67.60
CC1(C)CCC[N@H+](CCNC(=O)CC2=CC=CC(C(=O)[O-])=C2)C1	REAL300004661251	0	49	0.0	-81.82	373.61	9.11	-72.71
CC1(C)CCC[N@@H+](CCNC(=O)CC2=CC=CC(C(=O)[O-])=C2)C1	REAL300004661251	1	49	0.0	-81.83	373.62	9.11	-72.72
CC1(C)CCC[N@H+](CCNC(=O)C2CCCC(C(=O)[O-])C2)C1	REAL300004661252	0	52	0.0	-81.47	368.01	8.50	-72.97
CC1(C)CCC[N@@H+](CCNC(=O)C2CCCC(C(=O)[O-])C2)C1	REAL300004661252	1	52	0.0	-80.43	373.72	8.65	-71.78
CC1(C)CCC[N@H+](CCNC(=O)C2=CC=C(C(=O)[O-])N=C2)C1	REAL300004661253	0	45	0.0	-75.27	344.82	6.66	-68.61
CC1(C)CCC[N@@H+](CCNC(=O)C2=CC=C(C(=O)[O-])N=C2)C1	REAL300004661253	1	45	0.0	-75.30	344.79	6.66	-68.64
CC1(C)CCC[N@H+](CCNC(=O)C2=CC=C(C(=O)[O-])C=N2)C1	REAL300004661254	0	45	0.0	-64.40	346.32	6.71	-57.69
CC1(C)CCC[N@@H+](CCNC(=O)C2=CC=C(C(=O)[O-])C=N2)C1	REAL300004661254	1	45	0.0	-64.39	346.36	6.71	-57.68
CC1(C)CCC[N@H+](CCNC(=O)C2=CC=C(C(=O)[O-])C=C2F)C1	REAL300004661255	0	46	0.0	-75.76	353.43	8.51	-67.25
CC1(C)CCC[N@@H+](CCNC(=O)C2=CC=C(C(=O)[O-])C=C2F)C1	REAL300004661255	1	46	0.0	-75.74	353.47	8.52	-67.22
CC1(C)CCC[N@H+](CCNC(=O)C2=CN=C(C(=O)[O-])C=N2)C1	REAL300004661256	0	44	0.0	-67.35	341.91	4.84	-62.51
CC1(C)CCC[N@@H+](CCNC(=O)C2=CN=C(C(=O)[O-])C=N2)C1	REAL300004661256	1	44	0.0	-67.31	341.93	4.84	-62.47
CC1(C)CCC[N@H+](CCNC(=O)[C@H]2CC[C@H](C(=O)[O-])CC2)C1	REAL300004661257	0	52	0.0	-74.13	375.05	8.69	-65.44
CC1(C)CCC[N@@H+](CCNC(=O)[C@H]2CC[C@H](C(=O)[O-])CC2)C1	REAL300004661257	1	52	0.0	-74.12	375.06	8.69	-65.43
CC1(C)CCC[N@H+](CCNC(=O)C2CCC(C(=O)[O-])CC2)C1	REAL300004661258	0	52	0.0	-73.92	375.06	8.69	-65.23
CC1(C)CCC[N@@H+](CCNC(=O)C2CCC(C(=O)[O-])CC2)C1	REAL300004661258	1	52	0.0	-74.10	375.06	8.69	-65.41
CC1(C)CCC[N@H+](CCNC(=O)CC2=CC=C(C(=O)[O-])C=C2)C1	REAL300004661259	0	49	0.0	-85.24	373.60	9.12	-76.12
CC1(C)CCC[N@@H+](CCNC(=O)CC2=CC=C(C(=O)[O-])C=C2)C1	REAL300004661259	1	49	0.0	-85.25	373.59	9.12	-76.13
CC1(C)CCC[N@H+](CCNC(=O)CN2C=C(C(=O)[O-])N=N2)C1	REAL300004661260	0	45	0.0	-86.61	350.76	5.10	-81.51
CC1(C)CCC[N@@H+](CCNC(=O)CN2C=C(C(=O)[O-])N=N2)C1	REAL300004661260	1	45	0.0	-86.60	350.76	5.10	-81.50
CC1=NC(C(=O)NCC[N@@H+]2CCCC(C)(C)C2)=CC=C1C(=O)[O-]	REAL300004661261	0	48	0.0	-64.44	362.62	7.23	-57.21
CC1=NC(C(=O)NCC[N@H+]2CCCC(C)(C)C2)=CC=C1C(=O)[O-]	REAL300004661261	1	48	0.0	-64.43	362.58	7.23	-57.20
CC1(C)CCC[N@H+](CCNC(=O)C2=CC(Br)=CC(C(=O)[O-])=C2)C1	REAL300004661262	0	46	0.0	-77.19	370.22	9.04	-68.15
CC1(C)CCC[N@@H+](CCNC(=O)C2=CC(Br)=CC(C(=O)[O-])=C2)C1	REAL300004661262	1	46	0.0	-77.24	370.21	9.04	-68.20
CC1(C)CCC[N@H+](CCNC(=O)C2=CC=C(C(=O)[O-])C=C2)C1	REAL300004661263	0	46	0.0	-75.43	348.92	8.46	-66.97
CC1(C)CCC[N@@H+](CCNC(=O)C2=CC=C(C(=O)[O-])C=C2)C1	REAL300004661263	1	46	0.0	-75.39	348.94	8.46	-66.93
CC1(C)CCC[N@H+](CCNC(=O)C2=CC=CC(CC(=O)[O-])=C2)C1	REAL300004661264	0	49	0.0	-77.16	371.13	9.20	-67.96
CC1(C)CCC[N@@H+](CCNC(=O)C2=CC=CC(CC(=O)[O-])=C2)C1	REAL300004661264	1	49	0.0	-77.16	371.11	9.20	-67.96
CC1(C)CCC[N@H+](CCNC(=O)C2=CC=CC=C2C2=CC=CC=C2C(=O)[O-])C1	REAL300004661265	0	56	0.0	-67.56	415.10	11.77	-55.79
CC1(C)CCC[N@@H+](CCNC(=O)C2=CC=CC=C2C2=CC=CC=C2C(=O)[O-])C1	REAL300004661265	1	56	0.0	-67.05	415.03	11.81	-55.24
CC1(C)CCC[N@H+](CCNC(=O)C2=C(CC(=O)[O-])OC=C2)C1	REAL300004661266	0	46	0.0	-73.99	351.39	7.35	-66.64
CC1(C)CCC[N@@H+](CCNC(=O)C2=C(CC(=O)[O-])OC=C2)C1	REAL300004661266	1	46	0.0	-73.80	351.41	7.36	-66.44
CC1=COC(CC(=O)[O-])=C1C(=O)NCC[N@@H+]1CCCC(C)(C)C1	REAL300004661267	0	49	0.0	-72.24	378.22	7.98	-64.26
CC1=COC(CC(=O)[O-])=C1C(=O)NCC[N@H+]1CCCC(C)(C)C1	REAL300004661267	1	49	0.0	-54.07	378.24	7.98	-46.09
CC1(C)CCC[N@H+](CCNC(=O)C2=CC(C(=O)[O-])=CC=N2)C1	REAL300004661268	0	45	0.0	-71.21	346.54	6.73	-64.48
CC1(C)CCC[N@@H+](CCNC(=O)C2=CC(C(=O)[O-])=CC=N2)C1	REAL300004661268	1	45	0.0	-71.23	346.55	6.73	-64.50
CC1(C)CCC[N@H+](CCNC(=O)CC2CCC(C(=O)[O-])CC2)C1	REAL300004661269	0	55	0.0	-79.33	393.74	9.37	-69.96
CC1(C)CCC[N@@H+](CCNC(=O)CC2CCC(C(=O)[O-])CC2)C1	REAL300004661269	1	55	0.0	-68.18	385.40	9.11	-59.07
CC1(C)CCC[N@H+](CCNC(=O)C23CCC(C(=O)[O-])(CC2)C3)C1	REAL300004661270	0	53	0.0	-82.58	382.93	8.82	-73.76
CC1(C)CCC[N@@H+](CCNC(=O)C23CCC(C(=O)[O-])(CC2)C3)C1	REAL300004661270	1	53	0.0	-70.02	382.53	8.80	-61.22
CC1(C)CCC[N@H+](CCNC(=O)C23CCC(C(=O)[O-])(CC2)CC3)C1	REAL300004661271	0	56	0.0	-77.11	392.49	9.34	-67.77
CC1(C)CCC[N@@H+](CCNC(=O)C23CCC(C(=O)[O-])(CC2)CC3)C1	REAL300004661271	1	56	0.0	-77.16	392.51	9.35	-67.81
CC1(C)CCC[N@H+](CCNC(=O)C2=CC=NC3=C(C(=O)[O-])C=NN32)C1	REAL300004661272	0	48	0.0	-74.67	370.78	7.74	-66.93
CC1(C)CCC[N@@H+](CCNC(=O)C2=CC=NC3=C(C(=O)[O-])C=NN32)C1	REAL300004661272	1	48	0.0	-74.62	370.81	7.74	-66.88
CC1(C)CCC[N@H+](CCNC(=O)C2=C(CC(=O)[O-])C3=CC=CC=C3N2)C1	REAL300004661273	0	53	0.0	-79.58	401.07	9.15	-70.43
CC1(C)CCC[N@@H+](CCNC(=O)C2=C(CC(=O)[O-])C3=CC=CC=C3N2)C1	REAL300004661273	1	53	0.0	-79.51	401.10	9.15	-70.36
CC1(C)CCC[N@H+](CCNC(=O)CC2CCCC3=CC=C(C(=O)[O-])C=C32)C1	REAL300004661274	0	59	0.0	-72.10	427.85	11.34	-60.76
CC1(C)CCC[N@@H+](CCNC(=O)CC2CCCC3=CC=C(C(=O)[O-])C=C32)C1	REAL300004661274	1	59	0.0	-72.43	427.91	11.34	-61.09
CC1=C(C(=O)NCC[N@@H+]2CCCC(C)(C)C2)C=C(C(=O)[O-])O1	REAL300004661275	0	46	0.0	-66.58	352.08	7.58	-59.00
CC1=C(C(=O)NCC[N@H+]2CCCC(C)(C)C2)C=C(C(=O)[O-])O1	REAL300004661275	1	46	0.0	-66.56	352.07	7.57	-58.99
CC1=C(C(=O)[O-])OC(C(=O)NCC[N@@H+]2CCCC(C)(C)C2)=C1	REAL300004661276	0	46	0.0	-61.87	353.29	7.42	-54.45
CC1=C(C(=O)[O-])OC(C(=O)NCC[N@H+]2CCCC(C)(C)C2)=C1	REAL300004661276	1	46	0.0	-61.84	353.27	7.42	-54.42
CC1(C)CCC[N@H+](CCNC(=O)CN2C=C(C(=O)[O-])C=N2)C1	REAL300004661277	0	46	0.0	-82.48	355.66	6.59	-75.89
CC1(C)CCC[N@@H+](CCNC(=O)CN2C=C(C(=O)[O-])C=N2)C1	REAL300004661277	1	46	0.0	-82.46	355.69	6.59	-75.87
CC1(C)CCC[N@H+](CCNC(=O)C2=CC=C(C=CC(=O)[O-])O2)C1	REAL300004661278	0	47	0.0	-65.92	368.47	8.03	-57.89
CC1(C)CCC[N@@H+](CCNC(=O)C2=CC=C(C=CC(=O)[O-])O2)C1	REAL300004661278	1	47	0.0	-65.95	368.50	8.03	-57.92
CC1(C)CCC[N@H+](CCNC(=O)C2(C(=O)[O-])CC3(CCC3)C2)C1	REAL300004661279	0	53	0.0	-50.15	379.82	9.15	-41.00
CC1(C)CCC[N@@H+](CCNC(=O)C2(C(=O)[O-])CC3(CCC3)C2)C1	REAL300004661279	1	53	0.0	-49.60	379.31	9.23	-40.37
CC1(C)CCC[N@H+](CCNC(=O)C2=CC=C(OCC(=O)[O-])C=C2)C1	REAL300004661280	0	50	0.0	-74.97	379.93	8.72	-66.25
CC1(C)CCC[N@@H+](CCNC(=O)C2=CC=C(OCC(=O)[O-])C=C2)C1	REAL300004661280	1	50	0.0	-75.02	379.96	8.72	-66.30
CC1(C)CCC[N@H+](CCNC(=O)C2CC(C(=O)[O-])=NN2C2=CC=CC=C2)C1	REAL300004661281	0	55	0.0	-81.62	417.04	8.99	-72.63
CC1(C)CCC[N@@H+](CCNC(=O)C2CC(C(=O)[O-])=NN2C2=CC=CC=C2)C1	REAL300004661281	1	55	0.0	-82.78	417.19	9.01	-73.77
CC1(C)CCC[N@H+](CCNC(=O)CCSCC(=O)[O-])C1	REAL300004661282	0	46	0.0	-71.36	358.77	7.63	-63.73
CC1(C)CCC[N@@H+](CCNC(=O)CCSCC(=O)[O-])C1	REAL300004661282	1	46	0.0	-71.34	358.77	7.63	-63.71
CC1(C)CCC[N@H+](CCNC(=O)C2=CC=C(C(=O)[O-])C=N2)C1	REAL300004661283	0	45	0.0	-64.40	346.32	6.71	-57.69
CC1(C)CCC[N@@H+](CCNC(=O)C2=CC=C(C(=O)[O-])C=N2)C1	REAL300004661283	1	45	0.0	-64.39	346.36	6.71	-57.68
CN1N=C(C(=O)[O-])C=C1C(=O)NCC[N@@H+]1CCCC(C)(C)C1	REAL300004661284	0	46	0.0	-72.63	350.90	6.10	-66.53
CN1N=C(C(=O)[O-])C=C1C(=O)NCC[N@H+]1CCCC(C)(C)C1	REAL300004661284	1	46	0.0	-72.53	351.36	6.10	-66.43
C[C@@H]1C[C@H](C(=O)NCC[N@@H+]2CCCC(C)(C)C2)O[C@H]1C(=O)[O-]	REAL300004661285	0	50	0.0	-79.43	371.29	7.95	-71.48
C[C@@H]1C[C@H](C(=O)NCC[N@H+]2CCCC(C)(C)C2)O[C@H]1C(=O)[O-]	REAL300004661285	1	50	0.0	-79.76	371.17	7.95	-71.81
CC1(C)CCC[N@H+](CCNC(=O)C2=CC=C(CC(=O)[O-])C=C2)C1	REAL300004661286	0	49	0.0	-71.65	371.11	9.21	-62.44
CC1(C)CCC[N@@H+](CCNC(=O)C2=CC=C(CC(=O)[O-])C=C2)C1	REAL300004661286	1	49	0.0	-71.59	371.14	9.21	-62.38
CC1(C)CCC[N@H+](CCNC(=O)C2=CC=C(C=CC(=O)[O-])C=C2)C1	REAL300004661287	0	50	0.0	-76.97	381.01	9.74	-67.23
CC1(C)CCC[N@@H+](CCNC(=O)C2=CC=C(C=CC(=O)[O-])C=C2)C1	REAL300004661287	1	50	0.0	-76.98	381.03	9.73	-67.25
CC1(C)CCC[N@H+](CCNC(=O)C=CC2=CC(C(=O)[O-])=CO2)C1	REAL300004661288	0	47	0.0	-74.88	368.01	7.88	-67.00
CC1(C)CCC[N@@H+](CCNC(=O)C=CC2=CC(C(=O)[O-])=CO2)C1	REAL300004661288	1	47	0.0	-74.89	368.00	7.88	-67.01
CC1(C)CCC[N@H+](CCNC(=O)C2=CC=CC=C2CCC(=O)[O-])C1	REAL300004661289	0	52	0.0	-77.44	384.30	9.98	-67.46
CC1(C)CCC[N@@H+](CCNC(=O)C2=CC=CC=C2CCC(=O)[O-])C1	REAL300004661289	1	52	0.0	-77.52	383.97	9.97	-67.55
CC1(C)CCC[N@H+](CCNC(=O)COCC2=C(C(=O)[O-])N=CO2)C1	REAL300004661290	0	49	0.0	-82.25	381.72	4.17	-78.08
CC1(C)CCC[N@@H+](CCNC(=O)COCC2=C(C(=O)[O-])N=CO2)C1	REAL300004661290	1	49	0.0	-82.03	381.71	4.19	-77.84
CC1(C)CCC[N@H+](CCNC(=O)C=CC2=CC=C(C(=O)[O-])O2)C1	REAL300004661291	0	47	0.0	-70.40	369.54	8.26	-62.14
CC1(C)CCC[N@@H+](CCNC(=O)C=CC2=CC=C(C(=O)[O-])O2)C1	REAL300004661291	1	47	0.0	-70.39	369.55	8.26	-62.13
CC1=CC=C(C(=O)NCC[N@@H+]2CCCC(C)(C)C2)C=C1C(=O)[O-]	REAL300004661292	0	49	0.0	-83.55	364.90	8.97	-74.58
CC1=CC=C(C(=O)NCC[N@H+]2CCCC(C)(C)C2)C=C1C(=O)[O-]	REAL300004661292	1	49	0.0	-85.35	368.99	9.07	-76.28
CC1(C)CCC[N@H+](CCNC(=O)C2=CN=CC(C(=O)[O-])=C2)C1	REAL300004661293	0	45	0.0	-76.83	344.10	6.64	-70.19
CC1(C)CCC[N@@H+](CCNC(=O)C2=CN=CC(C(=O)[O-])=C2)C1	REAL300004661293	1	45	0.0	-76.89	344.07	6.64	-70.25
CC1=NC=C(C(=O)[O-])C=C1C(=O)NCC[N@@H+]1CCCC(C)(C)C1	REAL300004661294	0	48	0.0	-60.84	360.39	7.30	-53.54
CC1=NC=C(C(=O)[O-])C=C1C(=O)NCC[N@H+]1CCCC(C)(C)C1	REAL300004661294	1	48	0.0	-60.90	360.38	7.30	-53.60
CC1(C)CCC[N@H+](CCNC(=O)CN2C=CC(C(=O)[O-])=N2)C1	REAL300004661295	0	46	0.0	-91.97	355.01	6.61	-85.36
CC1(C)CCC[N@@H+](CCNC(=O)CN2C=CC(C(=O)[O-])=N2)C1	REAL300004661295	1	46	0.0	-92.27	355.01	6.61	-85.66
CC1(C)CCC[N@H+](CCNC(=O)CCCN2C=CC(C(=O)[O-])=N2)C1	REAL300004661296	0	52	0.0	-92.25	398.64	7.98	-84.27
CC1(C)CCC[N@@H+](CCNC(=O)CCCN2C=CC(C(=O)[O-])=N2)C1	REAL300004661296	1	52	0.0	-92.42	398.64	7.98	-84.44
CC1(C)CCC[N@H+](CCNC(=O)[C@H]2CC[C@@H](CCC(=O)[O-])O2)C1	REAL300004661297	0	53	0.0	-81.73	392.49	8.38	-73.35
CC1(C)CCC[N@@H+](CCNC(=O)[C@H]2CC[C@@H](CCC(=O)[O-])O2)C1	REAL300004661297	1	53	0.0	-81.19	392.78	8.40	-72.79
CC1(C)CCC[N@H+](CCNC(=O)CC[C@@H]2C[C@H](C(=O)[O-])CO2)C1	REAL300004661298	0	53	0.0	-73.73	391.73	7.25	-66.48
CC1(C)CCC[N@@H+](CCNC(=O)CC[C@@H]2C[C@H](C(=O)[O-])CO2)C1	REAL300004661298	1	53	0.0	-73.82	391.73	7.24	-66.58
CC1=C(C(=O)NCC[N@@H+]2CCCC(C)(C)C2)OC(C(=O)[O-])=C1	REAL300004661299	0	46	0.0	-61.88	353.20	7.52	-54.36
CC1=C(C(=O)NCC[N@H+]2CCCC(C)(C)C2)OC(C(=O)[O-])=C1	REAL300004661299	1	46	0.0	-61.86	353.15	7.52	-54.34
CC1(C)CCC[N@H+](CCNC(=O)[C@@H]2C3C=CC(CC3)[C@@H]2C(=O)[O-])C1	REAL300004661300	0	54	0.0	-55.60	380.36	9.51	-46.09
CC1(C)CCC[N@@H+](CCNC(=O)[C@@H]2C3C=CC(CC3)[C@@H]2C(=O)[O-])C1	REAL300004661300	1	54	0.0	-44.04	371.99	9.78	-34.26
CC1(C)CCC[N@H+](CCNC(=O)[C@H]2CCCC[C@H]2C(=O)[O-])C1	REAL300004661301	0	52	0.0	-71.55	362.31	9.21	-62.34
CC1(C)CCC[N@@H+](CCNC(=O)[C@H]2CCCC[C@H]2C(=O)[O-])C1	REAL300004661301	1	52	0.0	-71.10	362.32	9.21	-61.89
CC1(C)CCC[N@H+](CCNC(=O)CN2CCCC(C(=O)[O-])C2)C1	REAL300004661302	1	54	0.0	-75.35	389.73	6.55	-68.80
CC1(C)CCC[N@@H+](CCNC(=O)CN2CCCC(C(=O)[O-])C2)C1	REAL300004661302	1	54	0.0	-72.19	388.82	6.51	-65.68
CC1(C)CCC[N@H+](CCNC(=O)C2(C(=O)[O-])CC2C2=CC=CC=C2)C1	REAL300004661303	0	53	0.0	-47.30	388.86	10.27	-37.03
CC1(C)CCC[N@@H+](CCNC(=O)C2(C(=O)[O-])CC2C2=CC=CC=C2)C1	REAL300004661303	1	53	0.0	-50.09	391.20	10.31	-39.78
CC1(C)CCC[N@H+](CCNC(=O)C2=C(CC(=O)[O-])C3=CC=CC=C3N2)C1	REAL300004661304	0	53	0.0	-79.58	401.07	9.15	-70.43
CC1(C)CCC[N@@H+](CCNC(=O)C2=C(CC(=O)[O-])C3=CC=CC=C3N2)C1	REAL300004661304	1	53	0.0	-79.51	401.10	9.15	-70.36
CC1(C)CCC[N@H+](CCNC(=O)CN2C=C(C(=O)[O-])C3=CC=CC=C32)C1	REAL300004661305	0	53	0.0	-93.50	406.96	10.56	-82.94
CC1(C)CCC[N@@H+](CCNC(=O)CN2C=C(C(=O)[O-])C3=CC=CC=C32)C1	REAL300004661305	1	53	0.0	-93.72	406.96	10.56	-83.16
CC1(C)CCC[N@H+](CCNC(=O)C2CC3(CC3C(=O)[O-])C2)C1	REAL300004661306	0	50	0.0	-73.73	369.98	8.77	-64.96
CC1(C)CCC[N@@H+](CCNC(=O)C2CC3(CC3C(=O)[O-])C2)C1	REAL300004661306	1	50	0.0	-81.07	372.70	8.84	-72.23
CC(C)[C@@]1(C(=O)[O-])C[C@@H]1C(=O)NCC[N@@H+]1CCCC(C)(C)C1	REAL300004661307	0	52	0.0	-76.54	378.63	9.63	-66.91
CC(C)[C@@]1(C(=O)[O-])C[C@@H]1C(=O)NCC[N@H+]1CCCC(C)(C)C1	REAL300004661307	1	52	0.0	-69.00	382.19	9.50	-59.50
CC1=CC=C(C(=O)[O-])C=C1C(=O)NCC[N@@H+]1CCCC(C)(C)C1	REAL300004661308	0	49	0.0	-61.63	364.99	9.12	-52.51
CC1=CC=C(C(=O)[O-])C=C1C(=O)NCC[N@H+]1CCCC(C)(C)C1	REAL300004661308	1	49	0.0	-61.64	364.94	9.12	-52.52
CC1(C)CCC[N@H+](CCNC(=O)C2=C(C(=O)[O-])SC=C2)C1	REAL300004661309	0	43	0.0	-77.98	336.37	8.39	-69.59
CC1(C)CCC[N@@H+](CCNC(=O)C2=C(C(=O)[O-])SC=C2)C1	REAL300004661309	1	43	0.0	-77.95	336.43	8.39	-69.56
CC1=C(C(=O)[O-])C=NC=C1C(=O)NCC[N@@H+]1CCCC(C)(C)C1	REAL300004661310	0	48	0.0	-74.98	354.62	7.21	-67.77
CC1=C(C(=O)[O-])C=NC=C1C(=O)NCC[N@H+]1CCCC(C)(C)C1	REAL300004661310	1	48	0.0	-74.94	354.57	7.20	-67.74
CC1=CC(C(=O)[O-])=CC=C1C(=O)NCC[N@@H+]1CCCC(C)(C)C1	REAL300004661311	0	49	0.0	-75.63	364.99	9.12	-66.51
CC1=CC(C(=O)[O-])=CC=C1C(=O)NCC[N@H+]1CCCC(C)(C)C1	REAL300004661311	1	49	0.0	-75.58	364.95	9.12	-66.46
CC1(C)CCC[N@H+](CCNC(=O)C2=CC=C(C(=O)[O-])C=C2Cl)C1	REAL300004661312	0	46	0.0	-74.31	361.39	8.95	-65.36
CC1(C)CCC[N@@H+](CCNC(=O)C2=CC=C(C(=O)[O-])C=C2Cl)C1	REAL300004661312	1	46	0.0	-74.32	361.43	8.95	-65.37
CC1(C)CCC[N@H+](CCNC(=O)C2CC3(CC(C(=O)[O-])C3)C2)C1	REAL300004661313	0	53	0.0	-76.43	389.87	9.29	-67.14
CC1(C)CCC[N@@H+](CCNC(=O)C2CC3(CC(C(=O)[O-])C3)C2)C1	REAL300004661313	1	53	0.0	-74.78	389.58	9.31	-65.47
COC1=CC(C(=O)[O-])=NC(C(=O)NCC[N@@H+]2CCCC(C)(C)C2)=C1	REAL300004661314	0	49	0.0	-57.62	376.80	6.03	-51.59
COC1=CC(C(=O)[O-])=NC(C(=O)NCC[N@H+]2CCCC(C)(C)C2)=C1	REAL300004661314	1	49	0.0	-57.59	376.76	6.04	-51.55
CN1C(C(=O)[O-])=CC=C1C(=O)NCC[N@@H+]1CCCC(C)(C)C1	REAL300004661315	0	47	0.0	-75.18	351.82	7.65	-67.53
CN1C(C(=O)[O-])=CC=C1C(=O)NCC[N@H+]1CCCC(C)(C)C1	REAL300004661315	1	47	0.0	-75.21	351.51	7.65	-67.56
CC1(C)CCC[N@H+](CCNC(=O)C2=CC=C(CCC(=O)[O-])C=C2)C1	REAL300004661316	0	52	0.0	-74.26	392.51	10.02	-64.24
CC1(C)CCC[N@@H+](CCNC(=O)C2=CC=C(CCC(=O)[O-])C=C2)C1	REAL300004661316	1	52	0.0	-74.28	392.53	10.02	-64.26
CC1=NNC(C(=O)NCC[N@@H+]2CCCC(C)(C)C2)=C1C(=O)[O-]	REAL300004661317	0	46	0.0	-75.00	344.48	6.26	-68.74
CC1=NNC(C(=O)NCC[N@H+]2CCCC(C)(C)C2)=C1C(=O)[O-]	REAL300004661317	1	46	0.0	-75.01	344.46	6.26	-68.75
CC1(C)CCC[N@H+](CCNC(=O)C2CC3(C2)C(C(=O)[O-])C3(F)F)C1	REAL300004661318	0	50	0.0	-65.24	382.64	8.92	-56.32
CC1(C)CCC[N@@H+](CCNC(=O)C2CC3(C2)C(C(=O)[O-])C3(F)F)C1	REAL300004661318	1	50	0.0	-73.00	383.01	8.95	-64.05
CC1(C)CCC[N@H+](CCNC(=O)C2=CSC(C(=O)[O-])=N2)C1	REAL300004661319	0	42	0.0	-57.38	338.60	5.58	-51.80
CC1(C)CCC[N@@H+](CCNC(=O)C2=CSC(C(=O)[O-])=N2)C1	REAL300004661319	1	42	0.0	-57.31	338.62	5.59	-51.72
CC1=C(C(=O)NCC[N@@H+]2CCCC(C)(C)C2)C=C(C(=O)[O-])S1	REAL300004661320	0	46	0.0	-62.95	358.20	8.28	-54.67
CC1=C(C(=O)NCC[N@H+]2CCCC(C)(C)C2)C=C(C(=O)[O-])S1	REAL300004661320	1	46	0.0	-62.98	358.18	8.28	-54.70
CC1(C)CCC[N@H+](CCNC(=O)C2=CC3=C(SC(C(=O)[O-])=C3)S2)C1	REAL300004661321	0	46	0.0	-76.14	378.75	9.02	-67.12
CC1(C)CCC[N@@H+](CCNC(=O)C2=CC3=C(SC(C(=O)[O-])=C3)S2)C1	REAL300004661321	1	46	0.0	-76.12	378.76	9.02	-67.10
COC1=CC(C(=O)[O-])=C(Cl)C(C(=O)NCC[N@@H+]2CCCC(C)(C)C2)=C1	REAL300004661322	0	50	0.0	-77.43	386.66	8.12	-69.31
COC1=CC(C(=O)[O-])=C(Cl)C(C(=O)NCC[N@H+]2CCCC(C)(C)C2)=C1	REAL300004661322	1	50	0.0	-77.44	386.62	8.12	-69.32
CC1=C(C(=O)[O-])C=CC(F)=C1C(=O)NCC[N@@H+]1CCCC(C)(C)C1	REAL300004661323	0	49	0.0	-64.42	372.84	8.73	-55.69
CC1=C(C(=O)[O-])C=CC(F)=C1C(=O)NCC[N@H+]1CCCC(C)(C)C1	REAL300004661323	1	49	0.0	-64.95	372.87	8.73	-56.22
CC1(C)CCC[N@H+](CCNC(=O)C2=CC3=C(C(=O)[O-])C=CC=C3S2)C1	REAL300004661324	0	49	0.0	-81.68	384.08	9.72	-71.96
CC1(C)CCC[N@@H+](CCNC(=O)C2=CC3=C(C(=O)[O-])C=CC=C3S2)C1	REAL300004661324	1	49	0.0	-81.68	384.12	9.72	-71.96
CC1(C)CCC[N@H+](CCNC(=O)CCC2=CC=CN=C2C(=O)[O-])C1	REAL300004661325	0	51	0.0	-71.62	381.89	7.89	-63.73
CC1(C)CCC[N@@H+](CCNC(=O)CCC2=CC=CN=C2C(=O)[O-])C1	REAL300004661325	1	51	0.0	-73.01	382.53	7.90	-65.11
CC1(C)CCC[N@H+](CCNC(=O)C23CC(C(=O)[O-])(C2)CO3)C1	REAL300004661326	0	48	0.0	-67.28	359.00	6.00	-61.28
CC1(C)CCC[N@@H+](CCNC(=O)C23CC(C(=O)[O-])(C2)CO3)C1	REAL300004661326	1	48	0.0	-67.35	358.98	6.01	-61.34
CC1(C)CCC[N@H+](CCNC(=O)/C=C/C2=CC=C(C(=O)[O-])C=C2)C1	REAL300004661327	0	50	0.0	-78.85	383.46	9.64	-69.21
CC1(C)CCC[N@@H+](CCNC(=O)/C=C/C2=CC=C(C(=O)[O-])C=C2)C1	REAL300004661327	1	50	0.0	-78.84	383.44	9.64	-69.20
CC1(C)CCC[N@H+](CCNC(=O)C2(C(=O)[O-])CC3(CCC3)C2)C1	REAL300004661328	0	53	0.0	-50.15	379.82	9.15	-41.00
CC1(C)CCC[N@@H+](CCNC(=O)C2(C(=O)[O-])CC3(CCC3)C2)C1	REAL300004661328	1	53	0.0	-49.60	379.31	9.23	-40.37
CN1N=CC(C(=O)[O-])=C1C(=O)NCC[N@@H+]1CCCC(C)(C)C1	REAL300004661329	0	46	0.0	-68.79	354.92	5.86	-62.93
CN1N=CC(C(=O)[O-])=C1C(=O)NCC[N@H+]1CCCC(C)(C)C1	REAL300004661329	1	46	0.0	-68.21	354.89	5.86	-62.35
CC1(C)CCC[N@H+](CCNC(=O)C2=CC3=C(N2)C(C(=O)[O-])=CS3)C1	REAL300004661330	0	47	0.0	-64.55	374.11	7.45	-57.10
CC1(C)CCC[N@@H+](CCNC(=O)C2=CC3=C(N2)C(C(=O)[O-])=CS3)C1	REAL300004661330	1	47	0.0	-64.51	374.12	7.46	-57.05
CC1(C)CCC[N@H+](CCNC(=O)C2=CC3=C(C=C(C(=O)[O-])S3)N2)C1	REAL300004661331	0	47	0.0	-77.24	374.27	7.59	-69.65
CC1(C)CCC[N@@H+](CCNC(=O)C2=CC3=C(C=C(C(=O)[O-])S3)N2)C1	REAL300004661331	1	47	0.0	-77.25	374.30	7.59	-69.66
CC1(C)CCC[N@H+](CCNC(=O)C2=CC3=C(N2)C(C(=O)[O-])=CO3)C1	REAL300004661332	0	47	0.0	-66.70	365.45	6.59	-60.11
CC1(C)CCC[N@@H+](CCNC(=O)C2=CC3=C(N2)C(C(=O)[O-])=CO3)C1	REAL300004661332	1	47	0.0	-66.67	365.47	6.59	-60.08
CC1=C(C(=O)[O-])C=CC=C1C(=O)NCC[N@@H+]1CCCC(C)(C)C1	REAL300004661333	0	49	0.0	-81.55	359.08	9.00	-72.55
CC1=C(C(=O)[O-])C=CC=C1C(=O)NCC[N@H+]1CCCC(C)(C)C1	REAL300004661333	1	49	0.0	-81.63	359.07	8.99	-72.64
CC1(C)CCC[N@H+](CCNC(=O)C=CC2=CC=C(C(=O)[O-])N=C2)C1	REAL300004661334	0	49	0.0	-80.33	379.23	7.86	-72.47
CC1(C)CCC[N@@H+](CCNC(=O)C=CC2=CC=C(C(=O)[O-])N=C2)C1	REAL300004661334	1	49	0.0	-80.32	379.22	7.86	-72.46
CC1(C)CCC[N@H+](CCNC(=O)C2=CC(C(=O)[O-])=CS2)C1	REAL300004661335	0	43	0.0	-78.93	342.13	7.45	-71.48
CC1(C)CCC[N@@H+](CCNC(=O)C2=CC(C(=O)[O-])=CS2)C1	REAL300004661335	1	43	0.0	-78.90	342.17	7.45	-71.45
CC1(C)CCC[N@H+](CCNC(=O)[C@@H]2[C@H]3CC[C@H](O3)[C@@H]2C(=O)[O-])C1	REAL300004661336	0	51	0.0	-61.93	369.27	6.70	-55.23
CC1(C)CCC[N@@H+](CCNC(=O)[C@@H]2[C@H]3CC[C@H](O3)[C@@H]2C(=O)[O-])C1	REAL300004661336	1	51	0.0	-61.04	369.20	6.77	-54.27
CC1(C)CCC[N@H+](CCNC(=O)C2=CC=CC3=C(C(=O)[O-])C=CC=C23)C1	REAL300004661337	0	52	0.0	-82.58	384.92	10.52	-72.06
CC1(C)CCC[N@@H+](CCNC(=O)C2=CC=CC3=C(C(=O)[O-])C=CC=C23)C1	REAL300004661337	1	52	0.0	-82.64	384.94	10.51	-72.13
CC(C)[C@]1(C(=O)NCC[N@@H+]2CCCC(C)(C)C2)C[C@H]1C(=O)[O-]	REAL300004661338	0	52	0.0	-56.98	378.88	8.66	-48.32
CC(C)[C@]1(C(=O)NCC[N@H+]2CCCC(C)(C)C2)C[C@H]1C(=O)[O-]	REAL300004661338	1	52	0.0	-57.90	379.04	9.28	-48.62
CC1=CC(C(=O)[O-])=CC=C1CC(=O)NCC[N@@H+]1CCCC(C)(C)C1	REAL300004661339	0	52	0.0	-86.78	390.32	9.58	-77.20
CC1=CC(C(=O)[O-])=CC=C1CC(=O)NCC[N@H+]1CCCC(C)(C)C1	REAL300004661339	1	52	0.0	-86.73	390.32	9.59	-77.14
CC1(C)CCC[N@H+](CCNC(=O)CC2=CC(C(=O)[O-])=CS2)C1	REAL300004661340	0	46	0.0	-81.71	365.15	8.26	-73.45
CC1(C)CCC[N@@H+](CCNC(=O)CC2=CC(C(=O)[O-])=CS2)C1	REAL300004661340	1	46	0.0	-81.52	365.14	8.26	-73.26
CC1(C)CCC[N@H+](CCNC(=O)CC2=CC=C(C(=O)[O-])C(F)=C2)C1	REAL300004661341	0	49	0.0	-88.25	378.15	9.15	-79.10
CC1(C)CCC[N@@H+](CCNC(=O)CC2=CC=C(C(=O)[O-])C(F)=C2)C1	REAL300004661341	1	49	0.0	-88.34	378.14	9.15	-79.19
CC1(C)CCC[N@H+](CCNC(=O)C2=C3CCCCC3=C(C(=O)[O-])S2)C1	REAL300004661342	0	53	0.0	-67.61	397.92	9.98	-57.63
CC1(C)CCC[N@@H+](CCNC(=O)C2=C3CCCCC3=C(C(=O)[O-])S2)C1	REAL300004661342	1	53	0.0	-67.56	397.95	9.98	-57.58
CC1(C)CCC[N@H+](CCNC(=O)C23CCC(C(=O)[O-])(CC2)CC3)C1	REAL300004661343	0	56	0.0	-77.11	392.49	9.34	-67.77
CC1(C)CCC[N@@H+](CCNC(=O)C23CCC(C(=O)[O-])(CC2)CC3)C1	REAL300004661343	1	56	0.0	-77.16	392.51	9.35	-67.81
COC1=CC(C[NH+](C)C)=CC=C1NC(=O)C1=CC=C(C(=O)[O-])C=C1	REAL300004661344	0	44	0.0	-78.38	355.22	8.41	-69.97
COC1=CC(C[NH+](C)C)=CC=C1NC(=O)C1=CC=CC(OCC(=O)[O-])=C1	REAL300004661345	0	48	0.0	-80.90	386.25	8.67	-72.23
COC1=CC(C[NH+](C)C)=CC=C1NC(=O)C1=CC=CC(C(=O)[O-])=C1	REAL300004661346	0	44	0.0	-83.87	355.24	8.41	-75.46
COC1=CC(C[NH+](C)C)=CC=C1NC(=O)C1=CC=C(C(=O)[O-])S1	REAL300004661347	0	41	0.0	-74.95	349.50	7.56	-67.39
COC1=CC(C[NH+](C)C)=CC=C1NC(=O)C1=CC=CC(C(=O)[O-])=N1	REAL300004661348	0	43	0.0	-77.48	354.18	6.67	-70.81
COC1=CC(C[NH+](C)C)=CC=C1NC(=O)C1=CC=CC=C1SC(C)C(=O)[O-]	REAL300004661349	0	51	0.0	-81.39	407.18	10.16	-71.23
COC1=CC(C[NH+](C)C)=CC=C1NC(=O)CCC1=CC=C(C(=O)[O-])C=C1	REAL300004661350	0	50	0.0	-82.60	401.28	9.89	-72.71
COC1=CC(C[NH+](C)C)=CC=C1NC(=O)C1=CC=NC(C(=O)[O-])=C1	REAL300004661351	0	43	0.0	-85.98	352.12	6.62	-79.36
COC1=CC(C[NH+](C)C)=CC=C1NC(=O)C=CC1=CC=C(C(=O)[O-])C=C1	REAL300004661352	0	48	0.0	-82.01	389.72	9.60	-72.41
COC1=CC(C[NH+](C)C)=CC=C1NC(=O)C1=CC(C(=O)[O-])=CC([N+](=O)[O-])=C1	REAL300004661353	0	46	0.0	-69.53	383.38	9.07	-60.46
COC1=CC(C[NH+](C)C)=CC=C1NC(=O)C1=CC(C(=O)[O-])=CC([N+](=O)[O-])=C1	REAL300004661354	0	46	0.0	-69.53	383.38	9.07	-60.46
COC1=CC(C[NH+](C)C)=CC=C1NC(=O)C1=CC(C(=O)[O-])=NN1C1=CC=CC=C1	REAL300004661355	0	51	0.0	-84.37	413.59	9.43	-74.94
COC1=CC(C[NH+](C)C)=CC=C1NC(=O)C1=CC=C(C(=O)[O-])O1	REAL300004661356	0	41	0.0	-73.73	341.64	6.80	-66.93
COC1=CC(C[NH+](C)C)=CC=C1NC(=O)CCC1=CC=CC=C1C(=O)[O-]	REAL300004661357	0	50	0.0	-78.02	392.43	9.64	-68.38
COC1=CC(C[NH+](C)C)=CC=C1NC(=O)C1=CC(C)=C(OCC(=O)[O-])C(C)=C1	REAL300004661358	0	54	0.0	-79.45	427.99	10.14	-69.31
COC1=CC(C[NH+](C)C)=CC=C1NC(=O)CC1=CC=CC(C(=O)[O-])=C1	REAL300004661359	0	47	0.0	-84.19	379.90	9.08	-75.11
COC1=CC(C[NH+](C)C)=CC=C1NC(=O)C1CCCC(C(=O)[O-])C1	REAL300004661360	0	50	0.0	-82.93	381.08	8.61	-74.32
COC1=CC(C[NH+](C)C)=CC=C1NC(=O)C1=CC=C(C(=O)[O-])N=C1	REAL300004661361	0	43	0.0	-78.89	351.10	6.62	-72.27
COC1=CC(C[NH+](C)C)=CC=C1NC(=O)C1=CC=C(C(=O)[O-])C=N1	REAL300004661362	0	43	0.0	-72.66	353.47	6.66	-66.00
COC1=CC(C[NH+](C)C)=CC=C1NC(=O)CC(C)(C)CC(=O)[O-]	REAL300004661363	0	49	0.0	-76.15	364.34	7.83	-68.32
COC1=CC(C[NH+](C)C)=CC=C1NC(=O)C1=CC=C(C(=O)[O-])C=C1F	REAL300004661364	0	44	0.0	-77.31	359.73	8.47	-68.84
COC1=CC(C[NH+](C)C)=CC=C1NC(=O)C1=CN=C(C(=O)[O-])C=N1	REAL300004661365	0	42	0.0	-73.73	348.20	4.81	-68.92
COC1=CC(C[NH+](C)C)=CC=C1NC(=O)[C@H]1CC[C@H](C(=O)[O-])CC1	REAL300004661366	0	50	0.0	-78.11	382.38	8.61	-69.50
COC1=CC(C[NH+](C)C)=CC=C1NC(=O)C1CCC(C(=O)[O-])CC1	REAL300004661367	0	50	0.0	-76.45	375.86	8.47	-67.98
COC1=CC(C[NH+](C)C)=CC=C1NC(=O)CC1=CC=C(C(=O)[O-])C=C1	REAL300004661368	0	47	0.0	-85.60	379.88	9.09	-76.51
COC1=CC(C[NH+](C)C)=CC=C1NC(=O)CN1C=C(C(=O)[O-])N=N1	REAL300004661369	0	43	0.0	-87.94	357.84	5.04	-82.90
COC1=CC(C[NH+](C)C)=CC=C1NC(=O)C1=CC=C(C(=O)[O-])C(C)=N1	REAL300004661370	0	46	0.0	-73.36	372.00	7.26	-66.10
COC1=CC(C[NH+](C)C)=CC=C1NC(=O)C1=CC=C(C(=O)[O-])C=C1	REAL300004661371	0	44	0.0	-78.38	355.22	8.41	-69.97
COC1=CC(C[NH+](C)C)=CC=C1NC(=O)[C@H]1CC[C@@H](C(=O)[O-])C1	REAL300004661372	0	47	0.0	-82.17	362.38	7.99	-74.18
COC1=CC(C[NH+](C)C)=CC=C1NC(=O)C1=CC=CC(CC(=O)[O-])=C1	REAL300004661373	0	47	0.0	-79.17	377.42	9.18	-69.99
COC1=CC(C[NH+](C)C)=CC=C1NC(=O)C1=C(CC(=O)[O-])OC=C1	REAL300004661374	0	44	0.0	-81.04	358.46	7.28	-73.76
COC1=CC(C[NH+](C)C)=CC=C1NC(=O)C1=C(CC(=O)[O-])OC=C1C	REAL300004661375	0	47	0.0	-73.52	384.46	7.92	-65.60
COC1=CC(C[NH+](C)C)=CC=C1NC(=O)C1=CC(C(=O)[O-])=CC=N1	REAL300004661376	0	43	0.0	-76.27	352.81	6.68	-69.59
COC1=CC(C[NH+](C)C)=CC=C1NC(=O)C12CC(C(=O)[O-])(C1)C2	REAL300004661377	0	45	0.0	-77.57	359.48	7.95	-69.62
COC1=CC(C[NH+](C)C)=CC=C1NC(=O)C1(C(=O)[O-])CCC1	REAL300004661378	0	44	0.0	-70.14	342.04	7.38	-62.76
COC1=CC(C[NH+](C)C)=CC=C1NC(=O)CC1CCC(C(=O)[O-])CC1	REAL300004661379	0	53	0.0	-76.72	391.67	9.08	-67.64
COC1=CC(C[NH+](C)C)=CC=C1NC(=O)C12CCC(C(=O)[O-])(CC1)C2	REAL300004661380	0	51	0.0	-77.41	388.85	8.79	-68.62
COC1=CC(C[NH+](C)C)=CC=C1NC(=O)C12CCC(C(=O)[O-])(CC1)CC2	REAL300004661381	0	54	0.0	-79.42	399.63	9.26	-70.16
COC1=CC(C[NH+](C)C)=CC=C1NC(=O)CC(C)(C)CC(=O)[O-]	REAL300004661382	0	49	0.0	-76.15	364.34	7.83	-68.32
COC1=CC(C[NH+](C)C)=CC=C1NC(=O)CC(C)CC(=O)[O-]	REAL300004661383	0	46	0.0	-78.12	354.59	7.45	-70.67
COC1=CC(C[NH+](C)C)=CC=C1NC(=O)C1=CC=NC2=C(C(=O)[O-])C=NN21	REAL300004661384	0	46	0.0	-86.95	377.09	7.72	-79.23
COC1=CC(C[NH+](C)C)=CC=C1NC(=O)C1=C(CC(=O)[O-])C2=CC=CC=C2N1	REAL300004661385	0	51	0.0	-83.75	407.38	9.11	-74.64
COC1=CC(C[NH+](C)C)=CC=C1NC(=O)C1=NOC(C(=O)[O-])=C1	REAL300004661386	0	40	0.0	-70.54	336.08	5.99	-64.55
COC1=CC(C[NH+](C)C)=CC=C1NC(=O)C1(C(=O)[O-])CCCC1	REAL300004661387	0	47	0.0	-72.72	357.09	8.09	-64.63
COC1=CC(C[NH+](C)C)=CC=C1NC(=O)CC1CCCC2=CC=C(C(=O)[O-])C=C21	REAL300004661388	0	57	0.0	-79.39	433.66	11.33	-68.06
COC1=CC(C[NH+](C)C)=CC=C1NC(=O)C1=C(C)OC(C(=O)[O-])=C1	REAL300004661389	0	44	0.0	-76.10	358.37	7.56	-68.54
COC1=CC(C[NH+](C)C)=CC=C1NC(=O)C1=CC(C)=C(C(=O)[O-])O1	REAL300004661390	0	44	0.0	-74.62	360.41	7.36	-67.26
COC1=CC(C[NH+](C)C)=CC=C1NC(=O)CN1C=C(C(=O)[O-])C=N1	REAL300004661391	0	44	0.0	-84.43	361.97	6.55	-77.88
COC1=CC(C[NH+](C)C)=CC=C1NC(=O)C1=CC=C(C=CC(=O)[O-])O1	REAL300004661392	0	45	0.0	-76.37	374.76	7.98	-68.39
COC1=CC(C[NH+](C)C)=CC=C1NC(=O)C1(C(=O)[O-])CC2(CCC2)C1	REAL300004661393	0	51	0.0	-69.70	386.38	9.08	-60.62
COC1=CC(C[NH+](C)C)=CC=C1NC(=O)C1=CC=C(OCC(=O)[O-])C=C1	REAL300004661394	0	48	0.0	-77.42	386.23	8.69	-68.73
COC1=CC(C[NH+](C)C)=CC=C1NC(=O)C1CC(C(=O)[O-])=NN1C1=CC=CC=C1	REAL300004661395	0	53	0.0	-85.25	423.55	8.98	-76.27
COC1=CC(C[NH+](C)C)=CC=C1NC(=O)CCSCC(=O)[O-]	REAL300004661396	0	44	0.0	-75.53	365.06	7.60	-67.93
COC1=CC(C[NH+](C)C)=CC=C1NC(=O)C1=CC=C(C(=O)[O-])C=N1	REAL300004661397	0	43	0.0	-72.66	353.47	6.66	-66.00
COC1=CC(C[NH+](C)C)=CC=C1NC(=O)C1=CC(C(=O)[O-])=NN1C	REAL300004661398	0	44	0.0	-86.47	356.22	6.23	-80.24
COC1=CC(C[NH+](C)C)=CC=C1NC(=O)[C@H]1C[C@@H](C)[C@H](C(=O)[O-])O1	REAL300004661399	0	48	0.0	-83.62	378.36	7.80	-75.82
COC1=CC(C[NH+](C)C)=CC=C1NC(=O)C(C)(C)CCC(=O)[O-]	REAL300004661400	0	49	0.0	-80.41	373.22	7.92	-72.49
COC1=CC(C[NH+](C)C)=CC=C1NC(=O)C1=CC=C(CC(=O)[O-])C=C1	REAL300004661401	0	47	0.0	-75.89	377.39	9.18	-66.71
COC1=CC(C[NH+](C)C)=CC=C1NC(=O)C1=CC=C(C=CC(=O)[O-])C=C1	REAL300004661402	0	48	0.0	-80.96	387.30	9.71	-71.25
COC1=CC(C[NH+](C)C)=CC=C1NC(=O)C=CC1=CC(C(=O)[O-])=CO1	REAL300004661403	0	45	0.0	-77.90	375.10	7.84	-70.06
COC1=CC(C[NH+](C)C)=CC=C1NC(=O)C1=CC=CC=C1CCC(=O)[O-]	REAL300004661404	0	50	0.0	-79.21	390.76	9.94	-69.27
COC1=CC(C[NH+](C)C)=CC=C1NC(=O)COCC1=C(C(=O)[O-])N=CO1	REAL300004661405	0	47	0.0	-86.96	387.98	4.04	-82.92
COC1=CC(C[NH+](C)C)=CC=C1NC(=O)C=CC1=CC=C(C(=O)[O-])O1	REAL300004661406	0	45	0.0	-78.39	376.61	8.19	-70.20
COC1=CC(C[NH+](C)C)=CC=C1NC(=O)[C@H]1CC[C@@H](C(=O)[O-])C1	REAL300004661407	0	47	0.0	-82.17	362.38	7.99	-74.18
COC1=CC(C[NH+](C)C)=CC=C1NC(=O)C1=CC=C(C)C(C(=O)[O-])=C1	REAL300004661408	0	47	0.0	-84.62	374.62	9.02	-75.60
COC1=CC(C[NH+](C)C)=CC=C1NC(=O)C1=CN=CC(C(=O)[O-])=C1	REAL300004661409	0	43	0.0	-76.78	350.34	6.60	-70.18
COC1=CC(C[NH+](C)C)=CC=C1NC(=O)C1=CC(C(=O)[O-])=CN=C1C	REAL300004661410	0	46	0.0	-72.00	367.10	7.26	-64.74
COC1=CC(C[NH+](C)C)=CC=C1NC(=O)CN1C=CC(C(=O)[O-])=N1	REAL300004661411	0	44	0.0	-94.62	361.30	6.58	-88.04
COC1=CC(C[NH+](C)C)=CC=C1NC(=O)CCCN1C=CC(C(=O)[O-])=N1	REAL300004661412	0	50	0.0	-94.62	404.90	7.94	-86.68
COC1=CC(C[NH+](C)C)=CC=C1NC(=O)[C@H]1CC[C@H]1C(=O)[O-]	REAL300004661413	0	44	0.0	-70.15	341.11	7.47	-62.68
COC1=CC(C[NH+](C)C)=CC=C1NC(=O)[C@H]1CC[C@@H](CCC(=O)[O-])O1	REAL300004661414	0	51	0.0	-82.36	398.77	8.23	-74.13
COC1=CC(C[NH+](C)C)=CC=C1NC(=O)CC[C@@H]1C[C@H](C(=O)[O-])CO1	REAL300004661415	0	51	0.0	-76.74	397.41	7.21	-69.53
COC1=CC(C[NH+](C)C)=CC=C1NC(=O)[C@H]1CC[C@H]1C(=O)[O-]	REAL300004661416	0	44	0.0	-70.15	341.11	7.47	-62.68
COC1=CC(C[NH+](C)C)=CC=C1NC(=O)C1=C(C)C=C(C(=O)[O-])O1	REAL300004661417	0	44	0.0	-74.34	359.44	7.48	-66.86
COC1=CC(C[NH+](C)C)=CC=C1NC(=O)[C@@H]1C2C=CC(CC2)[C@@H]1C(=O)[O-]	REAL300004661418	0	52	0.0	-67.19	378.81	9.76	-57.43
COC1=CC(C[NH+](C)C)=CC=C1NC(=O)C(C(=O)[O-])C(C)C	REAL300004661419	0	46	0.0	-69.84	348.42	7.53	-62.31
COC1=CC(C[NH+](C)C)=CC=C1NC(=O)[C@H]1CCCC[C@H]1C(=O)[O-]	REAL300004661420	0	50	0.0	-76.89	368.87	9.02	-67.87
COC1=CC(C[NH+](C)C)=CC=C1NC(=O)CN1CCCC(C(=O)[O-])C1	REAL300004661421	0	52	0.0	-75.76	394.42	6.43	-69.33
COC1=CC(C[NH+](C)C)=CC=C1NC(=O)C1(C(=O)[O-])CC1C1=CC=CC=C1	REAL300004661422	0	51	0.0	-70.72	396.03	10.50	-60.22
COC1=CC(C[NH+](C)C)=CC=C1NC(=O)C1=C(CC(=O)[O-])C2=CC=CC=C2N1	REAL300004661423	0	51	0.0	-83.75	407.38	9.11	-74.64
COC1=CC(C[NH+](C)C)=CC=C1NC(=O)CN1C=C(C(=O)[O-])C2=CC=CC=C21	REAL300004661424	0	51	0.0	-94.67	413.22	10.55	-84.12
COC1=CC(C[NH+](C)C)=CC=C1NC(=O)C1CC2(CC2C(=O)[O-])C1	REAL300004661425	0	48	0.0	-75.39	378.41	8.73	-66.66
COC1=CC(C[NH+](C)C)=CC=C1NC(=O)[C@H]1C[C@@H](C(=O)[O-])C1	REAL300004661426	0	44	0.0	-80.21	347.36	7.41	-72.80
COC1=CC(C[NH+](C)C)=CC=C1NC(=O)[C@H]1C[C@]1(C(=O)[O-])C(C)C	REAL300004661427	0	50	0.0	-84.12	385.54	9.47	-74.65
COC1=CC(C[NH+](C)C)=CC=C1NC(=O)C1=CC(C(=O)[O-])=CC=C1C	REAL300004661428	0	47	0.0	-75.56	371.02	9.07	-66.49
COC1=CC(C[NH+](C)C)=CC=C1NC(=O)C1CC(C)(C(=O)[O-])C1	REAL300004661429	0	47	0.0	-75.29	359.45	7.64	-67.65
COC1=CC(C[NH+](C)C)=CC=C1NC(=O)C1=C(C(=O)[O-])SC=C1	REAL300004661430	0	41	0.0	-80.19	343.77	8.15	-72.04
COC1=CC(C[NH+](C)C)=CC=C1NC(=O)C1=CC(C(=O)[O-])=NN1	REAL300004661431	0	41	0.0	-80.87	339.09	4.83	-76.04
COC1=CC(C[NH+](C)C)=CC=C1NC(=O)C1=NNC(C(=O)[O-])=C1	REAL300004661431	1	41	0.0	-72.00	340.30	4.74	-67.26
COC1=CC(C[NH+](C)C)=CC=C1NC(=O)C1=CN=CC(C(=O)[O-])=C1C	REAL300004661432	0	46	0.0	-75.45	360.48	7.14	-68.31
CCCC(C(=O)[O-])C(=O)NC1=CC=C(C[NH+](C)C)C=C1OC	REAL300004661433	0	46	0.0	-68.99	356.61	7.65	-61.34
COC1=CC(C[NH+](C)C)=CC=C1NC(=O)C1=CC=C(C(=O)[O-])C=C1C	REAL300004661434	0	47	0.0	-77.94	371.00	9.08	-68.86
COC1=CC(C[NH+](C)C)=CC=C1NC(=O)C1=CC=C(C(=O)[O-])C=C1Cl	REAL300004661435	0	44	0.0	-76.10	367.70	8.91	-67.19
COC1=CC(C[NH+](C)C)=CC=C1NC(=O)C1CC2(CC(C(=O)[O-])C2)C1	REAL300004661436	0	51	0.0	-79.91	397.01	9.25	-70.66
COC1=CC(C(=O)[O-])=NC(C(=O)NC2=CC=C(C[NH+](C)C)C=C2OC)=C1	REAL300004661437	0	47	0.0	-74.04	383.07	5.99	-68.05
COC1=CC(C[NH+](C)C)=CC=C1NC(=O)C1=CC=C(C(=O)[O-])N1C	REAL300004661438	0	45	0.0	-77.28	357.86	7.61	-69.67
COC1=CC(C[NH+](C)C)=CC=C1NC(=O)C1(C(=O)[O-])CC=CC1	REAL300004661439	0	45	0.0	-71.65	351.96	7.88	-63.77
COC1=CC(C[NH+](C)C)=CC=C1NC(=O)C1=CC=C(CCC(=O)[O-])C=C1	REAL300004661440	0	50	0.0	-76.96	398.79	9.98	-66.98
COC1=CC(C[NH+](C)C)=CC=C1NC(=O)C1=NNC(C)=C1C(=O)[O-]	REAL300004661441	0	44	0.0	-82.22	353.96	6.22	-76.00
COC1=CC(C[NH+](C)C)=CC=C1NC(=O)CC1(CC(=O)[O-])CC1	REAL300004661442	0	47	0.0	-73.92	365.11	8.13	-65.79
COC1=CC(C[NH+](C)C)=CC=C1NC(=O)C1CC2(C1)C(C(=O)[O-])C2(F)F	REAL300004661443	0	48	0.0	-77.21	390.10	8.88	-68.33
COC1=CC(C[NH+](C)C)=CC=C1NC(=O)C1=CSC(C(=O)[O-])=N1	REAL300004661444	0	40	0.0	-73.09	344.88	5.53	-67.56
COC1=CC(C[NH+](C)C)=CC=C1NC(=O)[C@@]1(C)C[C@H]1C(=O)[O-]	REAL300004661445	0	44	0.0	-86.54	345.67	8.34	-78.20
COC1=CC(C[NH+](C)C)=CC=C1NC(=O)C1=C(C)SC(C(=O)[O-])=C1	REAL300004661446	0	44	0.0	-75.00	365.31	8.23	-66.77
COC1=CC(C[NH+](C)C)=CC=C1NC(=O)C1=CC2=C(SC(C(=O)[O-])=C2)S1	REAL300004661447	0	44	0.0	-77.78	385.02	8.97	-68.81
COC1=CC(C(=O)[O-])=C(Cl)C(C(=O)NC2=CC=C(C[NH+](C)C)C=C2OC)=C1	REAL300004661448	0	48	0.0	-77.85	392.94	8.10	-69.75
COC1=CC(C[NH+](C)C)=CC=C1NC(=O)C1=C(F)C=CC(C(=O)[O-])=C1C	REAL300004661449	0	47	0.0	-73.97	384.01	8.80	-65.17
COC1=CC(C[NH+](C)C)=CC=C1NC(=O)C1=CC2=C(C(=O)[O-])C=CC=C2S1	REAL300004661450	0	47	0.0	-86.12	390.39	9.68	-76.44
COC1=CC(C[NH+](C)C)=CC=C1NC(=O)CCC1=CC=CN=C1C(=O)[O-]	REAL300004661451	0	49	0.0	-83.71	388.82	7.88	-75.83
COC1=CC(C[NH+](C)C)=CC=C1NC(=O)C12CC(C(=O)[O-])(C1)CO2	REAL300004661452	0	46	0.0	-74.82	366.15	6.00	-68.82
COC1=CC(C[NH+](C)C)=CC=C1NC(=O)/C=C/C1=CC=C(C(=O)[O-])C=C1	REAL300004661453	0	48	0.0	-81.49	390.57	9.57	-71.92
COC1=CC(C[NH+](C)C)=CC=C1NC(=O)C1(C(=O)[O-])CC1C	REAL300004661454	0	44	0.0	-69.94	341.87	7.67	-62.27
COC1=CC(C[NH+](C)C)=CC=C1NC(=O)C1(C(=O)[O-])CC2(CCC2)C1	REAL300004661455	0	51	0.0	-69.70	386.38	9.08	-60.62
COC1=CC(C[NH+](C)C)=CC=C1NC(=O)C1=C(C(=O)[O-])C=NN1C	REAL300004661456	0	44	0.0	-85.12	349.52	6.96	-78.16
COC1=CC(C[NH+](C)C)=CC=C1NC(=O)C1=CC2=C(N1)C(C(=O)[O-])=CS2	REAL300004661457	0	45	0.0	-75.59	380.35	7.42	-68.17
COC1=CC(C[NH+](C)C)=CC=C1NC(=O)C1=CC2=C(C=C(C(=O)[O-])S2)N1	REAL300004661458	0	45	0.0	-78.85	380.58	7.56	-71.29
COC1=CC(C[NH+](C)C)=CC=C1NC(=O)C1=CC2=C(N1)C(C(=O)[O-])=CO2	REAL300004661459	0	45	0.0	-75.66	371.75	6.57	-69.09
COC1=CC(C[NH+](C)C)=CC=C1NC(=O)C1=CC=CC(C(=O)[O-])=C1C	REAL300004661460	0	47	0.0	-82.06	365.14	8.95	-73.11
COC1=CC(C[NH+](C)C)=CC=C1NC(=O)C=CC1=CC=C(C(=O)[O-])N=C1	REAL300004661461	0	47	0.0	-83.88	385.49	7.82	-76.06
C=C1CCC1(C(=O)[O-])C(=O)NC1=CC=C(C[NH+](C)C)C=C1OC	REAL300004661462	0	45	0.0	-73.00	357.22	7.68	-65.32
COC1=CC(C[NH+](C)C)=CC=C1NC(=O)C1=CC(C(=O)[O-])=CS1	REAL300004661463	0	41	0.0	-80.80	348.44	7.42	-73.38
COC1=CC(C[NH+](C)C)=CC=C1NC(=O)[C@@H]1[C@H]2CC[C@H](O2)[C@@H]1C(=O)[O-]	REAL300004661464	0	49	0.0	-73.36	373.70	6.81	-66.55
COC1=CC(C[NH+](C)C)=CC=C1NC(=O)C1=CC=CC2=C(C(=O)[O-])C=CC=C12	REAL300004661465	0	50	0.0	-82.11	391.19	10.45	-71.66
COC1=CC(C[NH+](C)C)=CC=C1NC(=O)[C@@]1(C(C)C)C[C@H]1C(=O)[O-]	REAL300004661466	0	50	0.0	-77.49	385.51	8.62	-68.87
COC1=CC(C[NH+](C)C)=CC=C1NC(=O)CC1=CC=C(C(=O)[O-])C=C1C	REAL300004661467	0	50	0.0	-85.09	396.59	9.56	-75.53
COC1=CC(C[NH+](C)C)=CC=C1NC(=O)CC1=CC(C(=O)[O-])=CS1	REAL300004661468	0	44	0.0	-83.02	371.43	8.22	-74.80
COC1=CC(C[NH+](C)C)=CC=C1NC(=O)CC1=CC=C(C(=O)[O-])C(F)=C1	REAL300004661469	0	47	0.0	-88.20	384.43	9.11	-79.09
COC1=CC(C[NH+](C)C)=CC=C1NC(=O)[C@H]1[C@@H](C(=O)[O-])C1(C)C	REAL300004661470	0	47	0.0	-70.53	360.02	8.20	-62.33
COC1=CC(C[NH+](C)C)=CC=C1NC(=O)C1=C2CCCCC2=C(C(=O)[O-])S1	REAL300004661471	0	51	0.0	-76.73	404.22	9.93	-66.80
COC1=CC(C[NH+](C)C)=CC=C1NC(=O)C12CCC(C(=O)[O-])(CC1)CC2	REAL300004661472	0	54	0.0	-79.42	399.63	9.26	-70.16
O=C([O-])C1CCC[N@@H+](CC(=O)NC2=CC=C3OC(CO)=CC3=C2)C1	REAL300004661549	0	44	0.0	-53.82	344.65	4.68	-49.14
O=C([O-])C1CCC[N@H+](CC(=O)NC2=CC=C3OC(CO)=CC3=C2)C1	REAL300004661549	1	44	0.0	-57.21	345.47	5.13	-52.08
O=C([O-])C1CCC[N@H+](CC(=O)NCC2CCN(CC(F)(F)F)CC2)C1	REAL300004661676	0	51	0.0	-46.51	375.06	5.53	-40.98
O=C([O-])C1CCC[N@@H+](CC(=O)NCC2CCN(CC(F)(F)F)CC2)C1	REAL300004661676	1	51	0.0	-51.05	384.51	6.58	-44.47
CC1=CC(NC(=O)C2=CC=C(C(=O)[O-])C=C2)=CC=C1C[NH+](C)C	REAL300004661726	0	43	0.0	-75.45	343.27	9.65	-65.80
CC1=CC(NC(=O)C2=CC=CC(OCC(=O)[O-])=C2)=CC=C1C[NH+](C)C	REAL300004661727	0	47	0.0	-81.89	374.72	9.90	-71.99
CC1=CC(NC(=O)C2=CC=CC(C(=O)[O-])=C2)=CC=C1C[NH+](C)C	REAL300004661728	0	43	0.0	-83.87	343.73	9.57	-74.30
CC1=CC(NC(=O)C2=CC=C(C(=O)[O-])S2)=CC=C1C[NH+](C)C	REAL300004661729	0	40	0.0	-71.26	337.74	8.82	-62.44
CC1=CC(NC(=O)C2=CC=CC(C(=O)[O-])=N2)=CC=C1C[NH+](C)C	REAL300004661730	0	42	0.0	-72.33	341.85	7.87	-64.46
CC1=CC(NC(=O)C2=CC=CC=C2SC(C)C(=O)[O-])=CC=C1C[NH+](C)C	REAL300004661731	0	50	0.0	-79.68	398.35	11.47	-68.21
CCOC1=CC(C(=O)NC2=CC=C(C[NH+](C)C)C(C)=C2)=CC=C1OCC(=O)[O-]	REAL300004661732	0	54	0.0	-81.63	425.81	10.53	-71.10
CC1=CC(NC(=O)CCC2=CC=C(C(=O)[O-])C=C2)=CC=C1C[NH+](C)C	REAL300004661733	0	49	0.0	-80.67	389.64	11.13	-69.54
CC1=CC(NC(=O)C2=CC=NC(C(=O)[O-])=C2)=CC=C1C[NH+](C)C	REAL300004661734	0	42	0.0	-86.50	339.65	7.87	-78.63
CC1=CC(NC(=O)C=CC2=CC=C(C(=O)[O-])C=C2)=CC=C1C[NH+](C)C	REAL300004661735	0	47	0.0	-79.28	377.77	10.84	-68.44
CC1=CC(NC(=O)C2=CC(C(=O)[O-])=CC([N+](=O)[O-])=C2)=CC=C1C[NH+](C)C	REAL300004661736	0	45	0.0	-66.14	371.46	10.32	-55.82
CC1=CC(NC(=O)C2=CC(C(=O)[O-])=CC([N+](=O)[O-])=C2)=CC=C1C[NH+](C)C	REAL300004661737	0	45	0.0	-66.14	371.46	10.32	-55.82
CC1=C(C(=O)[O-])C=NN1C1=CC=C(C(=O)NC2=CC=C(C[NH+](C)C)C(C)=C2)C=C1	REAL300004661738	0	53	0.0	-80.02	418.59	11.19	-68.83
CC1=CC(NC(=O)C2=CC(C(=O)[O-])=NN2C2=CC=CC=C2)=CC=C1C[NH+](C)C	REAL300004661739	0	50	0.0	-81.45	402.14	10.62	-70.83
CC1=CC(NC(=O)C2=CC=C(C(=O)[O-])O2)=CC=C1C[NH+](C)C	REAL300004661740	0	40	0.0	-69.86	330.46	7.96	-61.90
CC1=CC(NC(=O)CCC2=CC=CC=C2C(=O)[O-])=CC=C1C[NH+](C)C	REAL300004661741	0	49	0.0	-77.33	380.56	10.87	-66.46
CC1=CC(NC(=O)C2=CC(C)=C(OCC(=O)[O-])C(C)=C2)=CC=C1C[NH+](C)C	REAL300004661742	0	53	0.0	-77.93	416.34	11.37	-66.56
CC1=CC(NC(=O)CC2=CC=CC(C(=O)[O-])=C2)=CC=C1C[NH+](C)C	REAL300004661743	0	46	0.0	-85.04	368.73	10.29	-74.75
CC1=CC(NC(=O)C2CCCC(C(=O)[O-])C2)=CC=C1C[NH+](C)C	REAL300004661744	0	49	0.0	-84.52	363.93	9.69	-74.83
CC1=CC(NC(=O)C2=CC=C(C(=O)[O-])N=C2)=CC=C1C[NH+](C)C	REAL300004661745	0	42	0.0	-76.22	339.16	7.87	-68.35
CC1=CC(NC(=O)C2=CC=C(C(=O)[O-])C=N2)=CC=C1C[NH+](C)C	REAL300004661746	0	42	0.0	-68.87	340.94	7.91	-60.96
CC1=CC(NC(=O)CC(C)(C)CC(=O)[O-])=CC=C1C[NH+](C)C	REAL300004661747	0	48	0.0	-75.03	352.71	9.05	-65.98
CC1=CC(NC(=O)C2=CC=C(C(=O)[O-])C=C2F)=CC=C1C[NH+](C)C	REAL300004661748	0	43	0.0	-76.31	348.56	9.62	-66.69
CC1=CC(NC(=O)C2=CN=C(C(=O)[O-])C=N2)=CC=C1C[NH+](C)C	REAL300004661749	0	41	0.0	-70.47	336.53	6.05	-64.42
CC1=CC(NC(=O)[C@H]2CC[C@H](C(=O)[O-])CC2)=CC=C1C[NH+](C)C	REAL300004661750	0	49	0.0	-75.77	368.63	9.75	-66.02
CC1=CC(NC(=O)C2CCC(C(=O)[O-])CC2)=CC=C1C[NH+](C)C	REAL300004661751	0	49	0.0	-80.92	363.42	9.73	-71.19
CC1=CC(NC(=O)CC2=CC=C(C(=O)[O-])C=C2)=CC=C1C[NH+](C)C	REAL300004661752	0	46	0.0	-83.87	368.25	10.32	-73.55
CC1=CC(NC(=O)CN2C=C(C(=O)[O-])N=N2)=CC=C1C[NH+](C)C	REAL300004661753	0	42	0.0	-88.07	345.39	6.31	-81.76
CC1=CC(NC(=O)C2=CC=C(C(=O)[O-])C(C)=N2)=CC=C1C[NH+](C)C	REAL300004661754	0	45	0.0	-68.50	357.23	8.44	-60.06
CC1=CC(NC(=O)C2=CC(Br)=CC(C(=O)[O-])=C2)=CC=C1C[NH+](C)C	REAL300004661755	0	43	0.0	-77.38	364.58	10.25	-67.13
CC1=CC(NC(=O)C2=CC=C(C(=O)[O-])C=C2)=CC=C1C[NH+](C)C	REAL300004661756	0	43	0.0	-75.45	343.27	9.65	-65.80
CC1=CC(NC(=O)[C@H]2CC[C@@H](C(=O)[O-])C2)=CC=C1C[NH+](C)C	REAL300004661757	0	46	0.0	-79.05	350.97	9.21	-69.84
CC1=CC(NC(=O)C2=CC=CC(CC(=O)[O-])=C2)=CC=C1C[NH+](C)C	REAL300004661758	0	46	0.0	-79.68	365.91	10.33	-69.35
CC1=CC(NC(=O)C2=CC=CC=C2C2=CC=CC=C2C(=O)[O-])=CC=C1C[NH+](C)C	REAL300004661759	0	53	0.0	-79.84	409.79	12.93	-66.91
CC1=CC(NC(=O)C2=C(CC(=O)[O-])OC=C2)=CC=C1C[NH+](C)C	REAL300004661760	0	43	0.0	-80.68	346.50	8.48	-72.20
CC1=COC(CC(=O)[O-])=C1C(=O)NC1=CC=C(C[NH+](C)C)C(C)=C1	REAL300004661761	0	46	0.0	-76.95	373.30	9.15	-67.80
CC1=CC(NC(=O)C2=CC(C(=O)[O-])=CC=N2)=CC=C1C[NH+](C)C	REAL300004661762	0	42	0.0	-73.75	341.32	7.93	-65.82
CC1=CC(NC(=O)C23CC(C(=O)[O-])(C2)C3)=CC=C1C[NH+](C)C	REAL300004661763	0	44	0.0	-74.17	346.95	9.20	-64.97
CC1=CC(NC(=O)CC2CCC(C(=O)[O-])CC2)=CC=C1C[NH+](C)C	REAL300004661764	0	52	0.0	-81.17	388.05	10.55	-70.62
CC1=CC(NC(=O)C23CCC(C(=O)[O-])(CC2)C3)=CC=C1C[NH+](C)C	REAL300004661765	0	50	0.0	-80.62	377.57	10.03	-70.59
CC1=CC(NC(=O)C23CCC(C(=O)[O-])(CC2)CC3)=CC=C1C[NH+](C)C	REAL300004661766	0	53	0.0	-77.28	387.19	10.52	-66.76
CC1=CC(NC(=O)CC(C)(C)CC(=O)[O-])=CC=C1C[NH+](C)C	REAL300004661767	0	48	0.0	-75.03	352.71	9.05	-65.98
CC1=CC(NC(=O)C2=CC=NC3=C(C(=O)[O-])C=NN32)=CC=C1C[NH+](C)C	REAL300004661768	0	45	0.0	-83.12	365.58	8.88	-74.24
CC1=CC(NC(=O)C2=C(CC(=O)[O-])C3=CC=CC=C3N2)=CC=C1C[NH+](C)C	REAL300004661769	0	50	0.0	-84.76	396.19	10.27	-74.49
CC1=CC(NC(=O)C2=NOC(C(=O)[O-])=C2)=CC=C1C[NH+](C)C	REAL300004661770	0	39	0.0	-66.58	324.60	7.22	-59.36
CC1=CC(NC(=O)C2(C(=O)[O-])CCCC2)=CC=C1C[NH+](C)C	REAL300004661771	0	46	0.0	-68.71	345.79	9.13	-59.58
CC1=CC(NC(=O)CC2CCCC3=CC=C(C(=O)[O-])C=C32)=CC=C1C[NH+](C)C	REAL300004661772	0	56	0.0	-77.24	422.91	12.45	-64.79
CC1=C(C(=O)NC2=CC=C(C[NH+](C)C)C(C)=C2)C=C(C(=O)[O-])O1	REAL300004661773	0	43	0.0	-73.01	346.88	8.75	-64.26
CC1=C(C(=O)[O-])OC(C(=O)NC2=CC=C(C[NH+](C)C)C(C)=C2)=C1	REAL300004661774	0	43	0.0	-70.53	348.38	8.54	-61.99
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CC(C)C[N@@H+]1CCCC(C(=O)N2CCC(NC3=CC=CC(C(=O)[O-])=C3)CC2)C1	REAL300004666045	0	61	0.0	-80.24	446.28	11.13	-69.11
CC(C)C[N@H+]1CCCC(C(=O)N2CCC(NC3=CC=CC(C(=O)[O-])=C3)CC2)C1	REAL300004666045	1	61	0.0	-81.10	446.33	11.15	-69.95
CC[N@@H+]1CCCC(C(=O)N2CCC(NC3=CC=CC(C(=O)[O-])=C3)CC2)C1	REAL300004666046	0	55	0.0	-82.28	407.86	9.73	-72.55
CC[N@H+]1CCCC(C(=O)N2CCC(NC3=CC=CC(C(=O)[O-])=C3)CC2)C1	REAL300004666046	1	55	0.0	-80.59	406.56	9.67	-70.92
C[N@@H+]1CCCC(C(=O)N2CCC(NC3=CC=CC(C(=O)[O-])=C3)CC2)C1	REAL300004666051	0	52	0.0	-81.37	389.71	9.05	-72.32
C[N@H+]1CCCC(C(=O)N2CCC(NC3=CC=CC(C(=O)[O-])=C3)CC2)C1	REAL300004666051	1	52	0.0	-75.92	381.90	9.20	-66.72
C[NH+](C)CC1=CC=C(C(=O)N2CCC(NC3=CC=CC(C(=O)[O-])=C3)CC2)O1	REAL300004666053	1	52	0.0	-84.03	406.19	9.18	-74.85
C[N@@H+]1CCCC(C(C)(C)C(=O)N2CCC(NC3=CC=CC(C(=O)[O-])=C3)CC2)C1	REAL300004666059	0	61	0.0	-83.95	427.91	10.13	-73.82
C[N@H+]1CCCC(C(C)(C)C(=O)N2CCC(NC3=CC=CC(C(=O)[O-])=C3)CC2)C1	REAL300004666059	1	61	0.0	-81.57	426.05	10.09	-71.48
O=C([O-])C1=CC=CC(NC2CCN(C(=O)C34CC(C3)C[N@@H+]4C3CC3)CC2)=C1	REAL300004666062	0	54	0.0	-79.02	403.86	9.90	-69.12
O=C([O-])C1=CC=CC(NC2CCN(C(=O)C34CC(C3)C[N@H+]4C3CC3)CC2)=C1	REAL300004666062	1	54	0.0	-76.11	396.40	10.30	-65.81
O=C([O-])C1CCC[N@H+](CC(=O)NC2(C3=CC=C4OCOC4=C3)CC2)C1	REAL300004666132	0	47	0.0	-52.96	365.34	7.26	-45.70
O=C([O-])C1CCC[N@@H+](CC(=O)NC2(C3=CC=C4OCOC4=C3)CC2)C1	REAL300004666132	1	47	0.0	-55.11	361.43	7.49	-47.62
O=C([O-])C1CCC[N@@H+](CC(=O)N(CCCO)CC2=CC=CC(Cl)=C2)C1	REAL300004666240	0	50	0.0	-50.01	402.80	8.32	-41.69
O=C([O-])C1CCC[N@H+](CC(=O)N(CCCO)CC2=CC=CC(Cl)=C2)C1	REAL300004666240	1	50	0.0	-51.44	397.38	8.36	-43.08
CSC1CN(C(=O)C2=CC=C(C(=O)[O-])C=C2)CC1[NH+](C)C	REAL300004666277	0	41	0.0	-72.36	330.21	8.27	-64.09
CSC1CN(C(=O)C2=CC=CC(OCC(=O)[O-])=C2)CC1[NH+](C)C	REAL300004666278	0	45	0.0	-63.74	356.88	8.33	-55.41
CSC1CN(C(=O)C2=CC=CC(C(=O)[O-])=C2)CC1[NH+](C)C	REAL300004666279	0	41	0.0	-79.19	325.78	8.04	-71.15
CSC1CN(C(=O)C2=CC=C(C(=O)[O-])S2)CC1[NH+](C)C	REAL300004666280	0	38	0.0	-63.35	324.71	7.51	-55.84
CSC1CN(C(=O)C2=CC=CC(C(=O)[O-])=N2)CC1[NH+](C)C	REAL300004666281	0	40	0.0	-45.32	323.61	7.18	-38.14
CSC1CN(C(=O)C2=CC=CC=C2SC(C)C(=O)[O-])CC1[NH+](C)C	REAL300004666282	0	48	0.0	-71.26	382.53	9.86	-61.40
CCOC1=CC(C(=O)N2CC(SC)C([NH+](C)C)C2)=CC=C1OCC(=O)[O-]	REAL300004666283	0	52	0.0	-76.49	407.86	9.01	-67.48
CSC1CN(C(=O)CCC2=CC=C(C(=O)[O-])C=C2)CC1[NH+](C)C	REAL300004666284	0	47	0.0	-75.92	370.88	9.76	-66.16
CSC1CN(C(=O)C2=CC=NC(C(=O)[O-])=C2)CC1[NH+](C)C	REAL300004666285	0	40	0.0	-82.21	321.16	6.28	-75.93
CSC1CN(C(=O)C=CC2=CC=C(C(=O)[O-])C=C2)CC1[NH+](C)C	REAL300004666286	0	45	0.0	-75.71	358.10	9.42	-66.29
CSC1CN(C(=O)C2=CC(C(=O)[O-])=CC([N+](=O)[O-])=C2)CC1[NH+](C)C	REAL300004666287	0	43	0.0	-75.63	358.37	8.93	-66.70
CSC1CN(C(=O)C2=CC(C(=O)[O-])=CC([N+](=O)[O-])=C2)CC1[NH+](C)C	REAL300004666288	0	43	0.0	-75.63	358.37	8.93	-66.70
CSC1CN(C(=O)C2=CC=C(N3N=CC(C(=O)[O-])=C3C)C=C2)CC1[NH+](C)C	REAL300004666289	0	51	0.0	-76.39	407.92	9.86	-66.53
CSC1CN(C(=O)C2=CC(C(=O)[O-])=NN2C2=CC=CC=C2)CC1[NH+](C)C	REAL300004666290	0	48	0.0	-79.71	387.11	9.33	-70.38
CSC1CN(C(=O)CCC2=CC=CC=C2C(=O)[O-])CC1[NH+](C)C	REAL300004666291	0	47	0.0	-65.44	362.31	9.50	-55.94
CSC1CN(C(=O)C2=CC(C)=C(OCC(=O)[O-])C(C)=C2)CC1[NH+](C)C	REAL300004666292	0	51	0.0	-73.42	405.66	10.03	-63.39
CSC1CN(C(=O)CC2=CC=CC(C(=O)[O-])=C2)CC1[NH+](C)C	REAL300004666293	0	44	0.0	-77.82	353.93	9.14	-68.68
CSC1CN(C(=O)C2CCCC(C(=O)[O-])C2)CC1[NH+](C)C	REAL300004666294	0	47	0.0	-83.79	352.22	8.45	-75.34
CSC1CN(C(=O)C2=CC=C(C(=O)[O-])N=C2)CC1[NH+](C)C	REAL300004666295	0	40	0.0	-74.43	328.68	6.52	-67.91
CSC1CN(C(=O)C2=CC=C(C(=O)[O-])C=N2)CC1[NH+](C)C	REAL300004666296	0	40	0.0	-66.61	329.68	7.25	-59.36
CSC1CN(C(=O)CC(C)(C)CC(=O)[O-])CC1[NH+](C)C	REAL300004666297	0	46	0.0	-69.66	333.95	7.68	-61.98
CSC1CN(C(=O)C2=CC=C(C(=O)[O-])C=C2F)CC1[NH+](C)C	REAL300004666298	0	41	0.0	-70.40	330.62	8.10	-62.30
CSC1CN(C(=O)C2=CN=C(C(=O)[O-])C=N2)CC1[NH+](C)C	REAL300004666299	0	39	0.0	-69.29	325.29	5.38	-63.91
CSC1CN(C(=O)[C@H]2CC[C@H](C(=O)[O-])CC2)CC1[NH+](C)C	REAL300004666300	0	47	0.0	-70.54	351.48	8.39	-62.15
CSC1CN(C(=O)C2CCC(C(=O)[O-])CC2)CC1[NH+](C)C	REAL300004666301	0	47	0.0	-70.32	355.62	8.59	-61.73
CSC1CN(C(=O)CC2=CC=C(C(=O)[O-])C=C2)CC1[NH+](C)C	REAL300004666302	0	44	0.0	-82.05	349.48	8.95	-73.10
CSC1CN(C(=O)CN2C=C(C(=O)[O-])N=N2)CC1[NH+](C)C	REAL300004666303	0	40	0.0	-82.73	331.22	5.14	-77.59
CSC1CN(C(=O)C2=CC=C(C(=O)[O-])C(C)=N2)CC1[NH+](C)C	REAL300004666304	0	43	0.0	-60.07	339.40	7.69	-52.38
CSC1CN(C(=O)C2=CC(Br)=CC(C(=O)[O-])=C2)CC1[NH+](C)C	REAL300004666305	0	41	0.0	-72.60	343.79	8.45	-64.15
CSC1CN(C(=O)C2=CC=C(C(=O)[O-])C=C2)CC1[NH+](C)C	REAL300004666306	0	41	0.0	-72.36	330.21	8.27	-64.09
CSC1CN(C(=O)[C@H]2CC[C@@H](C(=O)[O-])C2)CC1[NH+](C)C	REAL300004666307	0	44	0.0	-76.28	334.64	7.85	-68.43
CSC1CN(C(=O)C2=CC=CC(CC(=O)[O-])=C2)CC1[NH+](C)C	REAL300004666308	0	44	0.0	-74.84	347.95	8.82	-66.02
CSC1CN(C(=O)C2=CC=CC=C2C2=CC=CC=C2C(=O)[O-])CC1[NH+](C)C	REAL300004666309	0	51	0.0	-59.42	398.64	11.28	-48.14
CSC1CN(C(=O)C2=C(CC(=O)[O-])OC=C2)CC1[NH+](C)C	REAL300004666310	0	41	0.0	-73.98	322.38	6.86	-67.12
CSC1CN(C(=O)C2=C(CC(=O)[O-])OC=C2C)CC1[NH+](C)C	REAL300004666311	0	44	0.0	-61.84	361.66	8.13	-53.71
CSC1CN(C(=O)C2=CC(C(=O)[O-])=CC=N2)CC1[NH+](C)C	REAL300004666312	0	40	0.0	-72.79	323.49	7.21	-65.58
CSC1CN(C(=O)CC2CCC(C(=O)[O-])CC2)CC1[NH+](C)C	REAL300004666313	0	50	0.0	-69.77	371.41	9.35	-60.42
CSC1CN(C(=O)C23CCC(C(=O)[O-])(CC2)C3)CC1[NH+](C)C	REAL300004666314	0	48	0.0	-88.11	360.77	8.68	-79.43
CSC1CN(C(=O)C23CCC(C(=O)[O-])(CC2)CC3)CC1[NH+](C)C	REAL300004666315	0	51	0.0	-72.96	364.54	8.81	-64.15
CSC1CN(C(=O)CC(C)(C)CC(=O)[O-])CC1[NH+](C)C	REAL300004666316	0	46	0.0	-69.66	333.95	7.68	-61.98
CSC1CN(C(=O)C2=CC=NC3=C(C(=O)[O-])C=NN32)CC1[NH+](C)C	REAL300004666317	0	43	0.0	-86.32	357.79	7.20	-79.12
CSC1CN(C(=O)C2=C(CC(=O)[O-])C3=CC=CC=C3N2)CC1[NH+](C)C	REAL300004666318	0	48	0.0	-62.02	390.89	9.09	-52.93
CSC1CN(C(=O)C2(C(=O)[O-])CCCC2)CC1[NH+](C)C	REAL300004666319	0	44	0.0	-54.89	321.47	7.39	-47.50
CSC1CN(C(=O)CC2CCCC3=CC=C(C(=O)[O-])C=C32)CC1[NH+](C)C	REAL300004666320	0	54	0.0	-75.77	414.72	11.61	-64.16
CSC1CN(C(=O)C2=C(C)OC(C(=O)[O-])=C2)CC1[NH+](C)C	REAL300004666321	0	41	0.0	-70.49	333.59	7.49	-63.00
CSC1CN(C(=O)C2=CC(C)=C(C(=O)[O-])O2)CC1[NH+](C)C	REAL300004666322	0	41	0.0	-65.90	337.27	7.55	-58.35
CSC1CN(C(=O)CN2C=C(C(=O)[O-])C=N2)CC1[NH+](C)C	REAL300004666323	0	41	0.0	-78.72	336.17	6.63	-72.09
CSC1CN(C(=O)C2=CC=C(C=CC(=O)[O-])O2)CC1[NH+](C)C	REAL300004666324	0	42	0.0	-64.30	345.64	8.08	-56.22
CSC1CN(C(=O)C2(C(=O)[O-])CC3(CCC3)C2)CC1[NH+](C)C	REAL300004666325	0	48	0.0	-50.11	355.48	8.86	-41.25
CSC1CN(C(=O)C2=CC=C(OCC(=O)[O-])C=C2)CC1[NH+](C)C	REAL300004666326	0	45	0.0	-70.55	357.65	8.34	-62.21
CSC1CN(C(=O)C2CC(C(=O)[O-])=NN2C2=CC=CC=C2)CC1[NH+](C)C	REAL300004666327	0	50	0.0	-80.76	392.16	8.77	-71.99
CSC1CN(C(=O)CCSCC(=O)[O-])CC1[NH+](C)C	REAL300004666328	0	41	0.0	-68.55	334.63	7.45	-61.10
CSC1CN(C(=O)C2=CC=C(C(=O)[O-])C=N2)CC1[NH+](C)C	REAL300004666329	0	40	0.0	-66.61	329.68	7.25	-59.36
CSC1CN(C(=O)C2=CC(C(=O)[O-])=NN2C)CC1[NH+](C)C	REAL300004666330	0	41	0.0	-74.74	332.07	5.93	-68.81
CSC1CN(C(=O)[C@H]2C[C@@H](C)[C@H](C(=O)[O-])O2)CC1[NH+](C)C	REAL300004666331	0	45	0.0	-75.83	349.13	7.91	-67.92
CSC1CN(C(=O)C(C)(C)CCC(=O)[O-])CC1[NH+](C)C	REAL300004666332	0	46	0.0	-75.35	334.43	7.25	-68.10
CSC1CN(C(=O)C2=CC=C(CC(=O)[O-])C=C2)CC1[NH+](C)C	REAL300004666333	0	44	0.0	-69.47	348.80	8.83	-60.64
CSC1CN(C(=O)C2=CC=C(C=CC(=O)[O-])C=C2)CC1[NH+](C)C	REAL300004666334	0	45	0.0	-74.76	358.73	9.34	-65.42
CSC1CN(C(=O)C=CC2=CC(C(=O)[O-])=CO2)CC1[NH+](C)C	REAL300004666335	0	42	0.0	-76.51	352.98	8.09	-68.42
CSC1CN(C(=O)C2=CC=CC=C2CCC(=O)[O-])CC1[NH+](C)C	REAL300004666336	0	47	0.0	-67.10	369.48	9.83	-57.27
CSC1CN(C(=O)COCC2=C(C(=O)[O-])N=CO2)CC1[NH+](C)C	REAL300004666337	0	44	0.0	-85.12	367.72	4.46	-80.66
CSC1CN(C(=O)C=CC2=CC=C(C(=O)[O-])O2)CC1[NH+](C)C	REAL300004666338	0	42	0.0	-73.03	354.59	8.46	-64.57
CSC1CN(C(=O)[C@H]2CC[C@@H](C(=O)[O-])C2)CC1[NH+](C)C	REAL300004666339	0	44	0.0	-76.28	334.64	7.85	-68.43
CSC1CN(C(=O)C2=CC=C(C)C(C(=O)[O-])=C2)CC1[NH+](C)C	REAL300004666340	0	44	0.0	-77.76	341.87	8.55	-69.21
CSC1CN(C(=O)C2=CN=CC(C(=O)[O-])=C2)CC1[NH+](C)C	REAL300004666341	0	40	0.0	-60.17	320.88	6.26	-53.91
CSC1CN(C(=O)C2=CC(C(=O)[O-])=CN=C2C)CC1[NH+](C)C	REAL300004666342	0	43	0.0	-65.63	347.24	7.02	-58.61
CSC1CN(C(=O)CN2C=CC(C(=O)[O-])=N2)CC1[NH+](C)C	REAL300004666343	0	41	0.0	-91.47	341.08	6.75	-84.72
CSC1CN(C(=O)CCCN2C=CC(C(=O)[O-])=N2)CC1[NH+](C)C	REAL300004666344	0	47	0.0	-93.23	384.64	8.21	-85.02
CSC1CN(C(=O)[C@H]2CC[C@@H](CCC(=O)[O-])O2)CC1[NH+](C)C	REAL300004666345	0	48	0.0	-81.15	375.47	8.41	-72.74
CSC1CN(C(=O)CC[C@@H]2C[C@H](C(=O)[O-])CO2)CC1[NH+](C)C	REAL300004666346	0	48	0.0	-71.09	367.65	7.07	-64.02
CSC1CN(C(=O)C2=C(C)C=C(C(=O)[O-])O2)CC1[NH+](C)C	REAL300004666347	0	41	0.0	-61.74	330.33	7.56	-54.18
CSC1CN(C(=O)[C@@H]2C3C=CC(CC3)[C@@H]2C(=O)[O-])CC1[NH+](C)C	REAL300004666348	0	49	0.0	-57.01	358.89	9.69	-47.32
CSC1CN(C(=O)[C@H]2CCCC[C@H]2C(=O)[O-])CC1[NH+](C)C	REAL300004666349	0	47	0.0	-66.36	347.16	8.69	-57.67
CSC1CN(C(=O)CN2CCCC(C(=O)[O-])C2)CC1[NH+](C)C	REAL300004666350	1	49	0.0	-70.22	374.23	6.72	-63.50
CSC1CN(C(=O)C2(C(=O)[O-])CC2C2=CC=CC=C2)CC1[NH+](C)C	REAL300004666351	0	48	0.0	-69.89	381.62	10.24	-59.65
CSC1CN(C(=O)C2=C(CC(=O)[O-])C3=CC=CC=C3N2)CC1[NH+](C)C	REAL300004666352	0	48	0.0	-62.02	390.89	9.09	-52.93
CSC1CN(C(=O)CN2C=C(C(=O)[O-])C3=CC=CC=C32)CC1[NH+](C)C	REAL300004666353	0	48	0.0	-88.01	393.05	10.80	-77.21
CSC1CN(C(=O)C2CC3(CC3C(=O)[O-])C2)CC1[NH+](C)C	REAL300004666354	0	45	0.0	-67.63	359.47	8.99	-58.64
CSC1CN(C(=O)[C@H]2C[C@]2(C(=O)[O-])C(C)C)CC1[NH+](C)C	REAL300004666355	0	47	0.0	-77.15	355.20	9.33	-67.82
CSC1CN(C(=O)C2=CC(C(=O)[O-])=CC=C2C)CC1[NH+](C)C	REAL300004666356	0	44	0.0	-67.98	352.40	8.83	-59.15
CSC1CN(C(=O)C2CC(C)(C(=O)[O-])C2)CC1[NH+](C)C	REAL300004666357	0	44	0.0	-64.10	338.21	7.85	-56.25
CSC1CN(C(=O)C2=C(C(=O)[O-])SC=C2)CC1[NH+](C)C	REAL300004666358	0	38	0.0	-63.70	321.36	8.31	-55.39
CSC1CN(C(=O)C2=CN=CC(C(=O)[O-])=C2C)CC1[NH+](C)C	REAL300004666359	0	43	0.0	-67.86	341.26	6.97	-60.89
CSC1CN(C(=O)C2=CC=C(C(=O)[O-])C=C2C)CC1[NH+](C)C	REAL300004666360	0	44	0.0	-70.15	351.12	8.94	-61.21
CSC1CN(C(=O)C2=CC=C(C(=O)[O-])C=C2Cl)CC1[NH+](C)C	REAL300004666361	0	41	0.0	-68.89	340.79	8.54	-60.35
CSC1CN(C(=O)C2CC3(CC(C(=O)[O-])C3)C2)CC1[NH+](C)C	REAL300004666362	0	48	0.0	-73.97	375.59	9.55	-64.42
COC1=CC(C(=O)[O-])=NC(C(=O)N2CC(SC)C([NH+](C)C)C2)=C1	REAL300004666363	0	44	0.0	-43.89	358.65	6.68	-37.21
CSC1CN(C(=O)C2=CC=C(C(=O)[O-])N2C)CC1[NH+](C)C	REAL300004666364	0	42	0.0	-72.41	335.01	7.61	-64.80
CSC1CN(C(=O)C2=CC=C(CCC(=O)[O-])C=C2)CC1[NH+](C)C	REAL300004666365	0	47	0.0	-70.41	370.19	9.63	-60.78
CSC1CN(C(=O)C2=C(C(=O)[O-])C(C)=NN2)CC1[NH+](C)C	REAL300004666366	0	41	0.0	-76.27	326.12	6.43	-69.84
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CC(C)[C@]1(C(=O)NC2CC[N@H+](CCN3CCOCC3)C2)C[C@H]1C(=O)[O-]	REAL300004667932	0	56	0.0	-78.44	414.37	5.32	-73.12
CC(C)[C@]1(C(=O)NC2CC[N@@H+](CCN3CCOCC3)C2)C[C@H]1C(=O)[O-]	REAL300004667932	1	56	0.0	-79.95	413.92	5.37	-74.58
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CC(CC(O)C1=CC=CS1)NC(=O)C[N@H+]1CCCC(C(=O)[O-])C1	REAL300004668381	1	47	0.0	-47.09	369.87	6.49	-40.60
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CC[NH+](CC)C(CNC(=O)COCC(=O)[O-])C1=CC=CC=C1Cl	REAL300004670245	0	46	0.0	-79.37	356.88	8.51	-70.86
CC[NH+](CC)C(CNC(=O)C1=CC(C(=O)[O-])=NN1C)C1=CC=CC=C1Cl	REAL300004670246	0	49	0.0	-82.87	382.85	8.59	-74.28
CC[NH+](CC)C(CNC(=O)[C@H]1C[C@@H](C)[C@H](C(=O)[O-])O1)C1=CC=CC=C1Cl	REAL300004670247	0	53	0.0	-82.40	400.26	10.01	-72.39
CC[NH+](CC)C(CNC(=O)C(C)(C)CCC(=O)[O-])C1=CC=CC=C1Cl	REAL300004670248	0	54	0.0	-80.68	396.31	10.19	-70.49
CC[NH+](CC)C(CNC(=O)C1=CC=C(CC(=O)[O-])C=C1)C1=CC=CC=C1Cl	REAL300004670249	0	52	0.0	-72.80	400.25	11.44	-61.36
CC[NH+](CC)C(CNC(=O)C=CC1=CC(C(=O)[O-])=CO1)C1=CC=CC=C1Cl	REAL300004670250	0	50	0.0	-75.98	397.06	10.11	-65.87
CC[NH+](CC)C(CNC(=O)C=CC1=CC=C(C(=O)[O-])O1)C1=CC=CC=C1Cl	REAL300004670251	0	50	0.0	-68.72	398.60	10.46	-58.26
CC[NH+](CC)C(CNC(=O)[C@H]1CC[C@@H](C(=O)[O-])C1)C1=CC=CC=C1Cl	REAL300004670252	0	52	0.0	-79.42	384.46	10.06	-69.36
CC[NH+](CC)C(CNC(=O)C1=CC=C(C)C(C(=O)[O-])=C1)C1=CC=CC=C1Cl	REAL300004670253	0	52	0.0	-85.53	393.01	11.17	-74.36
CC[NH+](CC)C(CNC(=O)C1=CN=CC(C(=O)[O-])=C1)C1=CC=CC=C1Cl	REAL300004670254	0	48	0.0	-74.73	377.81	8.92	-65.81
CC[NH+](CC)C(CNC(=O)C1=CC(C(=O)[O-])=CN=C1C)C1=CC=CC=C1Cl	REAL300004670255	0	51	0.0	-56.60	394.20	9.53	-47.07
CC[NH+](CC)C(CNC(=O)CN1C=CC(C(=O)[O-])=N1)C1=CC=CC=C1Cl	REAL300004670256	0	49	0.0	-93.36	383.44	8.70	-84.66
CC[NH+](CC)C(CNC(=O)[C@H]1CC[C@H]1C(=O)[O-])C1=CC=CC=C1Cl	REAL300004670257	0	49	0.0	-62.83	364.09	9.61	-53.22
CC[NH+](CC)C(CNC(=O)[C@H]1CC[C@@H](CCC(=O)[O-])O1)C1=CC=CC=C1Cl	REAL300004670258	0	56	0.0	-85.16	420.77	10.46	-74.70
CC[NH+](CC)C(CNC(=O)CC[C@@H]1C[C@H](C(=O)[O-])CO1)C1=CC=CC=C1Cl	REAL300004670259	0	56	0.0	-75.48	420.78	9.44	-66.04
CC[NH+](CC)C(CNC(=O)[C@H]1CC[C@H]1C(=O)[O-])C1=CC=CC=C1Cl	REAL300004670260	0	49	0.0	-62.83	364.09	9.61	-53.22
CC[NH+](CC)C(CNC(=O)[C@H]1C[C@H]1C(=O)[O-])C1=CC=CC=C1Cl	REAL300004670261	0	46	0.0	-67.53	353.43	9.81	-57.72
CC[NH+](CC)C(CNC(=O)C1=C(C)C=C(C(=O)[O-])O1)C1=CC=CC=C1Cl	REAL300004670262	0	49	0.0	-57.02	382.15	9.71	-47.31
CCC(C(=O)[O-])C(=O)NCC(C1=CC=CC=C1Cl)[NH+](CC)CC	REAL300004670263	0	48	0.0	-48.57	363.26	9.03	-39.54
CC[NH+](CC)C(CNC(=O)C(C(=O)[O-])C(C)C)C1=CC=CC=C1Cl	REAL300004670264	0	51	0.0	-50.05	379.70	9.56	-40.49
CC[NH+](CC)C(CNC(=O)[C@H]1CCCC[C@H]1C(=O)[O-])C1=CC=CC=C1Cl	REAL300004670265	0	55	0.0	-77.91	388.75	11.34	-66.57
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CC[NH+](CC)C(CNC(=O)[C@@H]1C[C@H]1C(=O)[O-])C1=CC=CC=C1Cl	REAL300004670267	0	46	0.0	-70.26	352.45	9.12	-61.14
CC[NH+](CC)C(CNC(=O)C1CC2(CC2C(=O)[O-])C1)C1=CC=CC=C1Cl	REAL300004670268	0	53	0.0	-77.31	401.67	10.93	-66.38
CC[NH+](CC)C(CNC(=O)[C@H]1C[C@@H](C(=O)[O-])C1)C1=CC=CC=C1Cl	REAL300004670269	0	49	0.0	-78.72	369.31	9.56	-69.16
CC[NH+](CC)C(CNC(=O)[C@H]1C[C@]1(C(=O)[O-])C(C)C)C1=CC=CC=C1Cl	REAL300004670270	0	55	0.0	-65.90	411.63	10.97	-54.93
CC[NH+](CC)C(CNC(=O)C1=CC(C(=O)[O-])=CC=C1C)C1=CC=CC=C1Cl	REAL300004670271	0	52	0.0	-57.10	398.79	11.35	-45.75
CC[NH+](CC)C(CNC(=O)C1CC(C)(C(=O)[O-])C1)C1=CC=CC=C1Cl	REAL300004670272	0	52	0.0	-62.91	387.17	10.05	-52.86
CC[NH+](CC)C(CNC(=O)C1=C(C(=O)[O-])SC=C1)C1=CC=CC=C1Cl	REAL300004670273	0	46	0.0	-72.34	367.05	10.58	-61.76
CC[NH+](CC)C(CNC(=O)C1=CC(C(=O)[O-])=NN1)C1=CC=CC=C1Cl	REAL300004670274	0	46	0.0	-79.28	361.16	6.95	-72.33
CC[NH+](CC)C(CNC(=O)C1=CN=CC(C(=O)[O-])=C1C)C1=CC=CC=C1Cl	REAL300004670275	0	51	0.0	-75.78	383.47	9.44	-66.34
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CC[NH+](CC)C(CNC(=O)C1=CC=C(C(=O)[O-])C=C1C)C1=CC=CC=C1Cl	REAL300004670277	0	52	0.0	-74.81	393.77	11.41	-63.40
CC[NH+](CC)C(CNC(=O)C1CC2(CC(C(=O)[O-])C2)C1)C1=CC=CC=C1Cl	REAL300004670278	0	56	0.0	-78.52	419.07	11.57	-66.95
CC[NH+](CC)C(CNC(=O)C1=CC=C(C(=O)[O-])N1C)C1=CC=CC=C1Cl	REAL300004670279	0	50	0.0	-64.78	380.10	10.03	-54.75
CC[NH+](CC)C(CNC(=O)C1(C(=O)[O-])CC=CC1)C1=CC=CC=C1Cl	REAL300004670280	0	50	0.0	-59.05	377.11	9.98	-49.07
CC[NH+](CC)C(CNC(=O)C1=C(C(=O)[O-])C(C)=NN1)C1=CC=CC=C1Cl	REAL300004670281	0	49	0.0	-76.61	372.83	8.36	-68.25
CC[NH+](CC)C(CNC(=O)CC1(CC(=O)[O-])CC1)C1=CC=CC=C1Cl	REAL300004670282	0	52	0.0	-68.36	396.20	10.26	-58.10
CC[NH+](CC)C(CNC(=O)C1=CSC(C(=O)[O-])=N1)C1=CC=CC=C1Cl	REAL300004670283	0	45	0.0	-52.83	372.27	7.86	-44.97
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CC[NH+](CC)C(CNC(=O)C1=C(C)SC(C(=O)[O-])=C1)C1=CC=CC=C1Cl	REAL300004670286	0	49	0.0	-59.79	387.70	10.40	-49.39
CC[NH+](CC)C(CNC(=O)C12CC(C(=O)[O-])(C1)CO2)C1=CC=CC=C1Cl	REAL300004670287	0	51	0.0	-66.56	384.07	8.37	-58.19
CC[NH+](CC)C(CNC(=O)C(C)C(=O)[O-])C1=CC=CC=C1Cl	REAL300004670288	0	45	0.0	-73.83	338.58	9.27	-64.56
CC[NH+](CC)C(CNC(=O)C1(C(=O)[O-])CC1C)C1=CC=CC=C1Cl	REAL300004670289	0	49	0.0	-45.97	371.37	9.49	-36.48
CC[NH+](CC)C(CNC(=O)C1(C(=O)[O-])CC2(CCC2)C1)C1=CC=CC=C1Cl	REAL300004670290	0	56	0.0	-45.78	408.18	10.95	-34.83
CC[NH+](CC)C(CNC(=O)C1=C(C(=O)[O-])C=NN1C)C1=CC=CC=C1Cl	REAL300004670291	0	49	0.0	-82.65	374.13	9.30	-73.35
CC[NH+](CC)C(CNC(=O)C1=CC=CC(C(=O)[O-])=C1C)C1=CC=CC=C1Cl	REAL300004670292	0	52	0.0	-83.32	387.23	11.05	-72.27
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CC[NH+](CC)C(CNC(=O)C1=CC(C(=O)[O-])=CS1)C1=CC=CC=C1Cl	REAL300004670294	0	46	0.0	-79.34	370.46	9.56	-69.78
CC[NH+](CC)C(CNC(=O)[C@@H]1[C@H]2CC[C@H](O2)[C@@H]1C(=O)[O-])C1=CC=CC=C1Cl	REAL300004670295	0	54	0.0	-61.14	388.98	9.61	-51.53
CC[NH+](CC)C(CNC(=O)[C@@]1(C(C)C)C[C@H]1C(=O)[O-])C1=CC=CC=C1Cl	REAL300004670296	0	55	0.0	-74.44	401.25	11.75	-62.69
CC[NH+](CC)C(CNC(=O)CC1=CC(C(=O)[O-])=CS1)C1=CC=CC=C1Cl	REAL300004670297	0	49	0.0	-86.48	393.43	10.37	-76.11
CC[NH+](CC)C(CNC(=O)[C@H]1[C@@H](C(=O)[O-])C1(C)C)C1=CC=CC=C1Cl	REAL300004670298	0	52	0.0	-62.90	381.32	10.28	-52.62
C[NH+](C)C(CNC(=O)C1=CC=C(C(=O)[O-])C=C1)CC1=CC=CC=C1	REAL300004670318	0	46	0.0	-75.22	357.46	10.43	-64.79
C[NH+](C)C(CNC(=O)C1=CC=CC(OCC(=O)[O-])=C1)CC1=CC=CC=C1	REAL300004670319	0	50	0.0	-82.16	386.92	10.69	-71.47
C[NH+](C)C(CNC(=O)C1=CC=CC(C(=O)[O-])=C1)CC1=CC=CC=C1	REAL300004670320	0	46	0.0	-84.80	355.86	10.42	-74.38
C[NH+](C)C(CNC(=O)C1=CC=C(C(=O)[O-])S1)CC1=CC=CC=C1	REAL300004670321	0	43	0.0	-65.81	350.38	9.58	-56.23
C[NH+](C)C(CNC(=O)C1=CC=CC(C(=O)[O-])=N1)CC1=CC=CC=C1	REAL300004670322	0	45	0.0	-55.57	353.97	8.69	-46.88
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C[NH+](C)C(CNC(=O)CCC1=CC=C(C(=O)[O-])C=C1)CC1=CC=CC=C1	REAL300004670324	0	52	0.0	-79.69	403.52	11.92	-67.77
C[NH+](C)C(CNC(=O)C1=CC=NC(C(=O)[O-])=C1)CC1=CC=CC=C1	REAL300004670325	0	45	0.0	-87.64	351.93	8.65	-78.99
C[NH+](C)C(CNC(=O)C=CC1=CC=C(C(=O)[O-])C=C1)CC1=CC=CC=C1	REAL300004670326	0	50	0.0	-79.87	391.97	11.61	-68.26
C[NH+](C)C(CNC(=O)C1=CC(C(=O)[O-])=CC([N+](=O)[O-])=C1)CC1=CC=CC=C1	REAL300004670327	0	48	0.0	-76.95	384.01	11.08	-65.87
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C[NH+](C)C(CNC(=O)C1=CC(C(=O)[O-])=NN1C1=CC=CC=C1)CC1=CC=CC=C1	REAL300004670329	0	53	0.0	-78.24	418.49	10.64	-67.60
C[NH+](C)C(CNC(=O)C1=CC=C(C(=O)[O-])O1)CC1=CC=CC=C1	REAL300004670330	0	43	0.0	-59.14	342.29	8.81	-50.33
C[NH+](C)C(CNC(=O)CCC1=CC=CC=C1C(=O)[O-])CC1=CC=CC=C1	REAL300004670331	0	52	0.0	-61.68	393.53	11.67	-50.01
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C[NH+](C)C(CNC(=O)C1CCCC(C(=O)[O-])C1)CC1=CC=CC=C1	REAL300004670334	0	52	0.0	-82.56	380.62	10.61	-71.95
C[NH+](C)C(CNC(=O)C1=CC=C(C(=O)[O-])N=C1)CC1=CC=CC=C1	REAL300004670335	0	45	0.0	-74.46	351.95	8.64	-65.82
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C[NH+](C)C(CNC(=O)C1CCC(C(=O)[O-])CC1)CC1=CC=CC=C1	REAL300004670341	0	52	0.0	-79.84	377.05	10.52	-69.32
C[NH+](C)C(CNC(=O)CC1=CC=C(C(=O)[O-])C=C1)CC1=CC=CC=C1	REAL300004670342	0	49	0.0	-87.10	382.13	11.11	-75.99
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C[NH+](C)C(CNC(=O)C1=CC=C(C(=O)[O-])C=C1)CC1=CC=CC=C1	REAL300004670345	0	46	0.0	-75.22	357.46	10.43	-64.79
C[NH+](C)C(CNC(=O)[C@H]1CC[C@@H](C(=O)[O-])C1)CC1=CC=CC=C1	REAL300004670346	0	49	0.0	-79.45	364.35	9.97	-69.48
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C[NH+](C)C(CNC(=O)C1=C(CC(=O)[O-])OC=C1)CC1=CC=CC=C1	REAL300004670348	0	46	0.0	-75.31	358.28	9.33	-65.98
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C[NH+](C)C(CNC(=O)C1=CC(C(=O)[O-])=CC=N1)CC1=CC=CC=C1	REAL300004670350	0	45	0.0	-70.80	353.68	8.71	-62.09
C[NH+](C)C(CNC(=O)C12CC(C(=O)[O-])(C1)C2)CC1=CC=CC=C1	REAL300004670351	0	47	0.0	-72.32	360.45	10.03	-62.29
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C[NH+](C)C(CNC(=O)C1=C(CC(=O)[O-])C2=CC=CC=C2N1)CC1=CC=CC=C1	REAL300004670359	0	53	0.0	-80.77	408.23	11.13	-69.64
C[NH+](C)C(CNC(=O)C1=NOC(C(=O)[O-])=C1)CC1=CC=CC=C1	REAL300004670360	0	42	0.0	-61.25	336.58	7.97	-53.28
C[NH+](C)C(CNC(=O)C1(C(=O)[O-])CCCC1)CC1=CC=CC=C1	REAL300004670361	0	49	0.0	-44.78	355.29	9.89	-34.89
C[NH+](C)C(CNC(=O)CC1CCCC2=CC=C(C(=O)[O-])C=C21)CC1=CC=CC=C1	REAL300004670362	0	59	0.0	-72.49	434.26	13.33	-59.16
CC1=C(C(=O)NCC(CC2=CC=CC=C2)[NH+](C)C)C=C(C(=O)[O-])O1	REAL300004670363	0	46	0.0	-64.87	360.63	9.61	-55.26
CC1=C(C(=O)[O-])OC(C(=O)NCC(CC2=CC=CC=C2)[NH+](C)C)=C1	REAL300004670364	0	46	0.0	-59.20	360.20	9.39	-49.81
C[NH+](C)C(CNC(=O)CN1C=C(C(=O)[O-])C=N1)CC1=CC=CC=C1	REAL300004670365	0	46	0.0	-83.36	364.20	8.57	-74.79
C[NH+](C)C(CNC(=O)C1=CC=C(C=CC(=O)[O-])O1)CC1=CC=CC=C1	REAL300004670366	0	47	0.0	-64.56	375.64	10.00	-54.56
C[NH+](C)C(CNC(=O)C1(C(=O)[O-])CC2(CCC2)C1)CC1=CC=CC=C1	REAL300004670367	0	53	0.0	-52.89	387.82	11.13	-41.76
C[NH+](C)C(CNC(=O)C1=CC=C(OCC(=O)[O-])C=C1)CC1=CC=CC=C1	REAL300004670368	0	50	0.0	-75.44	388.48	10.70	-64.74
C[NH+](C)C(CNC(=O)C1CC(C(=O)[O-])=NN1C1=CC=CC=C1)CC1=CC=CC=C1	REAL300004670369	0	55	0.0	-86.76	424.19	10.99	-75.77
C[NH+](C)C(CNC(=O)CCSCC(=O)[O-])CC1=CC=CC=C1	REAL300004670370	0	46	0.0	-71.31	366.79	9.64	-61.67
C[NH+](C)C(CNC(=O)C1=CC=C(C(=O)[O-])C=N1)CC1=CC=CC=C1	REAL300004670371	0	45	0.0	-63.06	353.26	8.68	-54.38
CN1N=C(C(=O)[O-])C=C1C(=O)NCC(CC1=CC=CC=C1)[NH+](C)C	REAL300004670372	0	46	0.0	-85.24	353.55	8.02	-77.22
C[C@@H]1C[C@H](C(=O)NCC(CC2=CC=CC=C2)[NH+](C)C)O[C@H]1C(=O)[O-]	REAL300004670373	0	50	0.0	-77.76	379.67	9.93	-67.83
C[NH+](C)C(CNC(=O)C(C)(C)CCC(=O)[O-])CC1=CC=CC=C1	REAL300004670374	0	51	0.0	-78.07	372.99	9.92	-68.15
C[NH+](C)C(CNC(=O)C1=CC=C(CC(=O)[O-])C=C1)CC1=CC=CC=C1	REAL300004670375	0	49	0.0	-72.33	379.66	11.20	-61.13
C[NH+](C)C(CNC(=O)C1=CC=C(C=CC(=O)[O-])C=C1)CC1=CC=CC=C1	REAL300004670376	0	50	0.0	-80.61	389.55	11.72	-68.89
C[NH+](C)C(CNC(=O)C=CC1=CC(C(=O)[O-])=CO1)CC1=CC=CC=C1	REAL300004670377	0	47	0.0	-75.38	376.52	9.88	-65.50
C[NH+](C)C(CNC(=O)C1=CC=CC=C1CCC(=O)[O-])CC1=CC=CC=C1	REAL300004670378	0	52	0.0	-78.63	391.67	11.96	-66.67
C[NH+](C)C(CNC(=O)COCC1=C(C(=O)[O-])N=CO1)CC1=CC=CC=C1	REAL300004670379	0	49	0.0	-79.72	390.22	6.17	-73.55
C[NH+](C)C(CNC(=O)C=CC1=CC=C(C(=O)[O-])O1)CC1=CC=CC=C1	REAL300004670380	0	47	0.0	-69.43	378.06	10.23	-59.20
C[NH+](C)C(CNC(=O)[C@H]1CC[C@@H](C(=O)[O-])C1)CC1=CC=CC=C1	REAL300004670381	0	49	0.0	-79.45	364.35	9.97	-69.48
CC1=CC=C(C(=O)NCC(CC2=CC=CC=C2)[NH+](C)C)C=C1C(=O)[O-]	REAL300004670382	0	49	0.0	-83.73	371.21	10.97	-72.76
C[NH+](C)C(CNC(=O)C1=CN=CC(C(=O)[O-])=C1)CC1=CC=CC=C1	REAL300004670383	0	45	0.0	-76.61	351.01	8.63	-67.98
CC1=NC=C(C(=O)[O-])C=C1C(=O)NCC(CC1=CC=CC=C1)[NH+](C)C	REAL300004670384	0	48	0.0	-58.54	366.16	9.31	-49.23
C[NH+](C)C(CNC(=O)CN1C=CC(C(=O)[O-])=N1)CC1=CC=CC=C1	REAL300004670385	0	46	0.0	-95.11	363.52	8.60	-86.51
C[NH+](C)C(CNC(=O)CCCN1C=CC(C(=O)[O-])=N1)CC1=CC=CC=C1	REAL300004670386	0	52	0.0	-94.93	407.14	9.97	-84.96
C[NH+](C)C(CNC(=O)[C@H]1CC[C@H]1C(=O)[O-])CC1=CC=CC=C1	REAL300004670387	0	46	0.0	-66.86	344.05	9.41	-57.45
C[NH+](C)C(CNC(=O)[C@H]1CC[C@@H](CCC(=O)[O-])O1)CC1=CC=CC=C1	REAL300004670388	0	53	0.0	-82.36	401.09	10.34	-72.02
C[NH+](C)C(CNC(=O)CC[C@@H]1C[C@H](C(=O)[O-])CO1)CC1=CC=CC=C1	REAL300004670389	0	53	0.0	-73.30	399.76	9.25	-64.05
C[NH+](C)C(CNC(=O)[C@H]1CC[C@H]1C(=O)[O-])CC1=CC=CC=C1	REAL300004670390	0	46	0.0	-66.86	344.05	9.41	-57.45
CC1=C(C(=O)NCC(CC2=CC=CC=C2)[NH+](C)C)OC(C(=O)[O-])=C1	REAL300004670391	0	46	0.0	-59.33	360.09	9.49	-49.84
C[NH+](C)C(CNC(=O)[C@@H]1C2C=CC(CC2)[C@@H]1C(=O)[O-])CC1=CC=CC=C1	REAL300004670392	0	54	0.0	-49.95	384.98	11.72	-38.23
CC(C)C(C(=O)[O-])C(=O)NCC(CC1=CC=CC=C1)[NH+](C)C	REAL300004670393	0	48	0.0	-51.48	352.40	9.55	-41.93
C[NH+](C)C(CNC(=O)[C@H]1CCCC[C@H]1C(=O)[O-])CC1=CC=CC=C1	REAL300004670394	0	52	0.0	-75.53	367.49	11.11	-64.42
C[NH+](C)C(CNC(=O)CN1CCCC(C(=O)[O-])C1)CC1=CC=CC=C1	REAL300004670395	1	54	0.0	-72.55	395.04	8.46	-64.09
C[NH+](C)C(CNC(=O)C1(C(=O)[O-])CC1C1=CC=CC=C1)CC1=CC=CC=C1	REAL300004670396	0	53	0.0	-50.05	397.41	12.46	-37.59
C[NH+](C)C(CNC(=O)C1=C(CC(=O)[O-])C2=CC=CC=C2N1)CC1=CC=CC=C1	REAL300004670397	0	53	0.0	-80.77	408.23	11.13	-69.64
C[NH+](C)C(CNC(=O)CN1C=C(C(=O)[O-])C2=CC=CC=C21)CC1=CC=CC=C1	REAL300004670398	0	53	0.0	-97.33	415.48	12.55	-84.78
C[NH+](C)C(CNC(=O)C1CC2(CC2C(=O)[O-])C1)CC1=CC=CC=C1	REAL300004670399	0	50	0.0	-81.43	380.24	10.80	-70.63
C[NH+](C)C(CNC(=O)[C@H]1C[C@@H](C(=O)[O-])C1)CC1=CC=CC=C1	REAL300004670400	0	46	0.0	-77.41	349.24	9.42	-67.99
CC(C)[C@@]1(C(=O)[O-])C[C@@H]1C(=O)NCC(CC1=CC=CC=C1)[NH+](C)C	REAL300004670401	0	52	0.0	-78.19	387.46	11.64	-66.55
CC1=CC=C(C(=O)[O-])C=C1C(=O)NCC(CC1=CC=CC=C1)[NH+](C)C	REAL300004670402	0	49	0.0	-59.88	373.50	11.12	-48.76
C[NH+](C)C(CNC(=O)C1CC(C)(C(=O)[O-])C1)CC1=CC=CC=C1	REAL300004670403	0	49	0.0	-65.42	364.87	9.83	-55.59
C[NH+](C)C(CNC(=O)C1=C(C(=O)[O-])SC=C1)CC1=CC=CC=C1	REAL300004670404	0	43	0.0	-69.17	346.80	10.25	-58.92
C[NH+](C)C(CNC(=O)C1=CC(C(=O)[O-])=NN1)CC1=CC=CC=C1	REAL300004670405	0	43	0.0	-79.09	339.72	6.84	-72.25
CC1=C(C(=O)[O-])C=NC=C1C(=O)NCC(CC1=CC=CC=C1)[NH+](C)C	REAL300004670406	0	48	0.0	-74.42	361.67	9.18	-65.24
CCCC(C(=O)[O-])C(=O)NCC(CC1=CC=CC=C1)[NH+](C)C	REAL300004670407	0	48	0.0	-51.54	358.08	9.73	-41.81
CC1=CC(C(=O)[O-])=CC=C1C(=O)NCC(CC1=CC=CC=C1)[NH+](C)C	REAL300004670408	0	49	0.0	-75.09	371.42	11.08	-64.01
C[NH+](C)C(CNC(=O)C1=CC=C(C(=O)[O-])C=C1Cl)CC1=CC=CC=C1	REAL300004670409	0	46	0.0	-74.24	368.55	10.92	-63.32
C[NH+](C)C(CNC(=O)C1CC2(CC(C(=O)[O-])C2)C1)CC1=CC=CC=C1	REAL300004670410	0	53	0.0	-77.66	396.82	11.27	-66.39
COC1=CC(C(=O)[O-])=NC(C(=O)NCC(CC2=CC=CC=C2)[NH+](C)C)=C1	REAL300004670411	0	49	0.0	-54.10	383.70	8.00	-46.10
CN1C(C(=O)[O-])=CC=C1C(=O)NCC(CC1=CC=CC=C1)[NH+](C)C	REAL300004670412	0	47	0.0	-75.65	359.60	9.68	-65.97
C[NH+](C)C(CNC(=O)C1(C(=O)[O-])CC=CC1)CC1=CC=CC=C1	REAL300004670413	0	47	0.0	-45.07	349.51	9.64	-35.43
C[NH+](C)C(CNC(=O)C1=CC=C(CCC(=O)[O-])C=C1)CC1=CC=CC=C1	REAL300004670414	0	52	0.0	-74.96	401.06	12.01	-62.95
CC1=NNC(C(=O)NCC(CC2=CC=CC=C2)[NH+](C)C)=C1C(=O)[O-]	REAL300004670415	0	46	0.0	-74.34	351.39	8.24	-66.10
C[NH+](C)C(CNC(=O)CC1(CC(=O)[O-])CC1)CC1=CC=CC=C1	REAL300004670416	0	49	0.0	-58.88	366.47	10.06	-48.82
C[NH+](C)C(CNC(=O)C1CC2(C1)C(C(=O)[O-])C2(F)F)CC1=CC=CC=C1	REAL300004670417	0	50	0.0	-76.88	385.35	11.59	-65.29
C[NH+](C)C(CNC(=O)C1=CSC(C(=O)[O-])=N1)CC1=CC=CC=C1	REAL300004670418	0	42	0.0	-54.24	345.52	7.57	-46.67
C[NH+](C)C(CNC(=O)[C@@]1(C)C[C@H]1C(=O)[O-])CC1=CC=CC=C1	REAL300004670419	0	46	0.0	-78.67	345.57	10.46	-68.21
CC1=C(C(=O)NCC(CC2=CC=CC=C2)[NH+](C)C)C=C(C(=O)[O-])S1	REAL300004670420	0	46	0.0	-60.72	366.28	10.28	-50.44
C[NH+](C)C(CNC(=O)C1=CC2=C(SC(C(=O)[O-])=C2)S1)CC1=CC=CC=C1	REAL300004670421	0	46	0.0	-76.49	385.89	10.99	-65.50
COC1=CC(C(=O)[O-])=C(Cl)C(C(=O)NCC(CC2=CC=CC=C2)[NH+](C)C)=C1	REAL300004670422	0	50	0.0	-77.41	393.56	10.10	-67.31
CC1=C(C(=O)[O-])C=CC(F)=C1C(=O)NCC(CC1=CC=CC=C1)[NH+](C)C	REAL300004670423	0	49	0.0	-61.29	378.47	10.74	-50.55
C[NH+](C)C(CNC(=O)C1=CC2=C(C(=O)[O-])C=CC=C2S1)CC1=CC=CC=C1	REAL300004670424	0	49	0.0	-81.56	391.02	11.69	-69.87
C[NH+](C)C(CNC(=O)CCC1=CC=CN=C1C(=O)[O-])CC1=CC=CC=C1	REAL300004670425	0	51	0.0	-75.45	390.75	9.90	-65.55
C[NH+](C)C(CNC(=O)C12CC(C(=O)[O-])(C1)CO2)CC1=CC=CC=C1	REAL300004670426	0	48	0.0	-67.47	366.30	7.91	-59.56
C[NH+](C)C(CNC(=O)/C=C/C1=CC=C(C(=O)[O-])C=C1)CC1=CC=CC=C1	REAL300004670427	0	50	0.0	-79.83	390.37	11.60	-68.23
CC1CC1(C(=O)[O-])C(=O)NCC(CC1=CC=CC=C1)[NH+](C)C	REAL300004670428	0	46	0.0	-47.86	346.60	9.51	-38.35
C[NH+](C)C(CNC(=O)C1(C(=O)[O-])CC2(CCC2)C1)CC1=CC=CC=C1	REAL300004670429	0	53	0.0	-52.89	387.82	11.13	-41.76
CN1N=CC(C(=O)[O-])=C1C(=O)NCC(CC1=CC=CC=C1)[NH+](C)C	REAL300004670430	0	46	0.0	-60.61	362.90	7.89	-52.72
C[NH+](C)C(CNC(=O)C1=CC2=C(N1)C(C(=O)[O-])=CS2)CC1=CC=CC=C1	REAL300004670431	0	47	0.0	-62.45	381.02	9.43	-53.02
C[NH+](C)C(CNC(=O)C1=CC2=C(C=C(C(=O)[O-])S2)N1)CC1=CC=CC=C1	REAL300004670432	0	47	0.0	-77.40	381.21	9.57	-67.83
C[NH+](C)C(CNC(=O)C1=CC2=C(N1)C(C(=O)[O-])=CO2)CC1=CC=CC=C1	REAL300004670433	0	47	0.0	-64.84	372.38	8.57	-56.27
CC1=C(C(=O)[O-])C=CC=C1C(=O)NCC(CC1=CC=CC=C1)[NH+](C)C	REAL300004670434	0	49	0.0	-81.72	367.68	10.99	-70.73
C[NH+](C)C(CNC(=O)C=CC1=CC=C(C(=O)[O-])N=C1)CC1=CC=CC=C1	REAL300004670435	0	49	0.0	-80.88	387.74	9.83	-71.05
C=C1CCC1(C(=O)[O-])C(=O)NCC(CC1=CC=CC=C1)[NH+](C)C	REAL300004670436	0	47	0.0	-52.85	358.87	9.81	-43.04
C[NH+](C)C(CNC(=O)C1=CC(C(=O)[O-])=CS1)CC1=CC=CC=C1	REAL300004670437	0	43	0.0	-78.66	349.07	9.43	-69.23
C[NH+](C)C(CNC(=O)[C@@H]1[C@H]2CC[C@H](O2)[C@@H]1C(=O)[O-])CC1=CC=CC=C1	REAL300004670438	0	51	0.0	-54.31	372.31	9.26	-45.05
C[NH+](C)C(CNC(=O)C1=CC=CC2=C(C(=O)[O-])C=CC=C12)CC1=CC=CC=C1	REAL300004670439	0	52	0.0	-82.91	391.16	12.54	-70.37
CC(C)[C@]1(C(=O)NCC(CC2=CC=CC=C2)[NH+](C)C)C[C@H]1C(=O)[O-]	REAL300004670440	0	52	0.0	-63.71	374.45	10.07	-53.64
CC1=CC(C(=O)[O-])=CC=C1CC(=O)NCC(CC1=CC=CC=C1)[NH+](C)C	REAL300004670441	0	52	0.0	-89.32	398.84	11.57	-77.75
C[NH+](C)C(CNC(=O)CC1=CC(C(=O)[O-])=CS1)CC1=CC=CC=C1	REAL300004670442	0	46	0.0	-81.05	373.67	10.25	-70.80
C[NH+](C)C(CNC(=O)CC1=CC=C(C(=O)[O-])C(F)=C1)CC1=CC=CC=C1	REAL300004670443	0	49	0.0	-90.11	386.67	11.13	-78.98
C[NH+](C)C(CNC(=O)[C@H]1[C@@H](C(=O)[O-])C1(C)C)CC1=CC=CC=C1	REAL300004670444	0	49	0.0	-56.52	362.26	10.01	-46.51
C[NH+](C)C(CNC(=O)C1=C2CCCCC2=C(C(=O)[O-])S1)CC1=CC=CC=C1	REAL300004670445	0	53	0.0	-66.07	404.86	11.96	-54.11
C[NH+](C)C(CNC(=O)C12CCC(C(=O)[O-])(CC1)CC2)CC1=CC=CC=C1	REAL300004670446	0	56	0.0	-78.00	399.82	11.27	-66.73
C[NH+](C)C(CNC(=O)C1=CC=C(C(=O)[O-])C=C1)C1=CC=CC(F)=C1	REAL300004670447	0	43	0.0	-80.74	350.71	9.14	-71.60
C[NH+](C)C(CNC(=O)C1=CC=CC(OCC(=O)[O-])=C1)C1=CC=CC(F)=C1	REAL300004670448	0	47	0.0	-85.12	382.11	9.44	-75.68
C[NH+](C)C(CNC(=O)C1=CC=CC(C(=O)[O-])=C1)C1=CC=CC(F)=C1	REAL300004670449	0	43	0.0	-87.53	351.04	9.17	-78.36
C[NH+](C)C(CNC(=O)C1=CC=C(C(=O)[O-])S1)C1=CC=CC(F)=C1	REAL300004670450	0	40	0.0	-75.74	345.33	8.33	-67.41
C[NH+](C)C(CNC(=O)C1=CC=CC(C(=O)[O-])=N1)C1=CC=CC(F)=C1	REAL300004670451	0	42	0.0	-73.26	348.83	7.41	-65.85
CC(SC1=CC=CC=C1C(=O)NCC(C1=CC=CC(F)=C1)[NH+](C)C)C(=O)[O-]	REAL300004670452	0	50	0.0	-83.24	403.74	10.88	-72.36
C[NH+](C)C(CNC(=O)CCC1=CC=C(C(=O)[O-])C=C1)C1=CC=CC(F)=C1	REAL300004670453	0	49	0.0	-85.32	397.10	10.65	-74.67
C[NH+](C)C(CNC(=O)C1=CC=NC(C(=O)[O-])=C1)C1=CC=CC(F)=C1	REAL300004670454	0	42	0.0	-89.31	346.80	7.37	-81.94
C[NH+](C)C(CNC(=O)C=CC1=CC=C(C(=O)[O-])C=C1)C1=CC=CC(F)=C1	REAL300004670455	0	47	0.0	-84.94	385.55	10.34	-74.60
C[NH+](C)C(CNC(=O)C1=CC(C(=O)[O-])=CC([N+](=O)[O-])=C1)C1=CC=CC(F)=C1	REAL300004670456	0	45	0.0	-71.76	379.20	9.84	-61.92
C[NH+](C)C(CNC(=O)C1=CC(C(=O)[O-])=CC([N+](=O)[O-])=C1)C1=CC=CC(F)=C1	REAL300004670457	0	45	0.0	-71.76	379.20	9.84	-61.92
C[NH+](C)C(CNC(=O)C1=CC(C(=O)[O-])=NN1C1=CC=CC=C1)C1=CC=CC(F)=C1	REAL300004670458	0	50	0.0	-85.49	408.13	10.20	-75.29
C[NH+](C)C(CNC(=O)C1=CC=C(C(=O)[O-])O1)C1=CC=CC(F)=C1	REAL300004670459	0	40	0.0	-72.65	337.15	7.54	-65.11
C[NH+](C)C(CNC(=O)CCC1=CC=CC=C1C(=O)[O-])C1=CC=CC(F)=C1	REAL300004670460	0	49	0.0	-71.23	387.88	10.37	-60.86
CC1=CC(C(=O)NCC(C2=CC=CC(F)=C2)[NH+](C)C)=CC(C)=C1OCC(=O)[O-]	REAL300004670461	0	53	0.0	-83.21	426.13	10.98	-72.23
C[NH+](C)C(CNC(=O)CC1=CC=CC(C(=O)[O-])=C1)C1=CC=CC(F)=C1	REAL300004670462	0	46	0.0	-84.64	375.71	9.83	-74.81
C[NH+](C)C(CNC(=O)C1CCCC(C(=O)[O-])C1)C1=CC=CC(F)=C1	REAL300004670463	0	49	0.0	-83.32	370.31	9.21	-74.11
C[NH+](C)C(CNC(=O)C1=CC=C(C(=O)[O-])N=C1)C1=CC=CC(F)=C1	REAL300004670464	0	42	0.0	-81.68	346.59	7.36	-74.32
C[NH+](C)C(CNC(=O)C1=CC=C(C(=O)[O-])C=N1)C1=CC=CC(F)=C1	REAL300004670465	0	42	0.0	-72.55	348.12	7.41	-65.14
C[NH+](C)C(CNC(=O)CC(C)(C)CC(=O)[O-])C1=CC=CC(F)=C1	REAL300004670466	0	48	0.0	-77.37	360.19	8.59	-68.78
C[NH+](C)C(CNC(=O)C1=CC=C(C(=O)[O-])C=C1F)C1=CC=CC(F)=C1	REAL300004670467	0	43	0.0	-80.86	355.56	9.24	-71.62
C[NH+](C)C(CNC(=O)C1=CN=C(C(=O)[O-])C=N1)C1=CC=CC(F)=C1	REAL300004670468	0	41	0.0	-75.06	343.52	5.55	-69.51
C[NH+](C)C(CNC(=O)[C@H]1CC[C@H](C(=O)[O-])CC1)C1=CC=CC(F)=C1	REAL300004670469	0	49	0.0	-80.34	377.16	9.41	-70.93
C[NH+](C)C(CNC(=O)C1CCC(C(=O)[O-])CC1)C1=CC=CC(F)=C1	REAL300004670470	0	49	0.0	-76.19	370.31	9.22	-66.97
C[NH+](C)C(CNC(=O)CC1=CC=C(C(=O)[O-])C=C1)C1=CC=CC(F)=C1	REAL300004670471	0	46	0.0	-88.89	375.71	9.84	-79.05
C[NH+](C)C(CNC(=O)CN1C=C(C(=O)[O-])N=N1)C1=CC=CC(F)=C1	REAL300004670472	0	42	0.0	-88.94	352.53	5.79	-83.15
CC1=NC(C(=O)NCC(C2=CC=CC(F)=C2)[NH+](C)C)=CC=C1C(=O)[O-]	REAL300004670473	0	45	0.0	-72.03	364.15	7.92	-64.11
C[NH+](C)C(CNC(=O)C1=CC=C(C(=O)[O-])C=C1)C1=CC=CC(F)=C1	REAL300004670474	0	43	0.0	-80.74	350.71	9.14	-71.60
C[NH+](C)C(CNC(=O)[C@H]1CC[C@@H](C(=O)[O-])C1)C1=CC=CC(F)=C1	REAL300004670475	0	46	0.0	-85.00	355.62	9.58	-75.42
C[NH+](C)C(CNC(=O)C1=CC=CC(CC(=O)[O-])=C1)C1=CC=CC(F)=C1	REAL300004670476	0	46	0.0	-81.77	370.17	10.87	-70.90
C[NH+](C)C(CNC(=O)C1=C(CC(=O)[O-])OC=C1)C1=CC=CC(F)=C1	REAL300004670477	0	43	0.0	-77.63	353.14	8.05	-69.58
CC1=COC(CC(=O)[O-])=C1C(=O)NCC(C1=CC=CC(F)=C1)[NH+](C)C	REAL300004670478	0	46	0.0	-74.94	380.01	8.68	-66.26
C[NH+](C)C(CNC(=O)C1=CC(C(=O)[O-])=CC=N1)C1=CC=CC(F)=C1	REAL300004670479	0	42	0.0	-76.77	348.63	7.45	-69.32
C[NH+](C)C(CNC(=O)C12CC(C(=O)[O-])(C1)C2)C1=CC=CC(F)=C1	REAL300004670480	0	44	0.0	-76.98	351.41	9.68	-67.30
C[NH+](C)C(CNC(=O)C1(C(=O)[O-])CCC1)C1=CC=CC(F)=C1	REAL300004670481	0	43	0.0	-60.33	337.84	8.13	-52.20
C[NH+](C)C(CNC(=O)CC1CCC(C(=O)[O-])CC1)C1=CC=CC(F)=C1	REAL300004670482	0	52	0.0	-83.79	395.84	10.09	-73.70
C[NH+](C)C(CNC(=O)C12CCC(C(=O)[O-])(CC1)C2)C1=CC=CC(F)=C1	REAL300004670483	0	50	0.0	-85.73	384.68	9.53	-76.20
C[NH+](C)C(CNC(=O)C12CCC(C(=O)[O-])(CC1)CC2)C1=CC=CC(F)=C1	REAL300004670484	0	53	0.0	-82.71	394.28	10.04	-72.67
C[NH+](C)C(CNC(=O)CC(C)(C)CC(=O)[O-])C1=CC=CC(F)=C1	REAL300004670485	0	48	0.0	-77.37	360.19	8.59	-68.78
CC(CC(=O)[O-])CC(=O)NCC(C1=CC=CC(F)=C1)[NH+](C)C	REAL300004670486	0	45	0.0	-78.50	350.44	8.21	-70.29
C[NH+](C)C(CNC(=O)C1=CC=NC2=C(C(=O)[O-])C=NN21)C1=CC=CC(F)=C1	REAL300004670487	0	45	0.0	-85.83	372.92	8.46	-77.37
C[NH+](C)C(CNC(=O)C1=C(CC(=O)[O-])C2=CC=CC=C2N1)C1=CC=CC(F)=C1	REAL300004670488	0	50	0.0	-84.08	403.18	9.87	-74.21
C[NH+](C)C(CNC(=O)C1=NOC(C(=O)[O-])=C1)C1=CC=CC(F)=C1	REAL300004670489	0	39	0.0	-64.96	328.26	7.58	-57.38
C[NH+](C)C(CNC(=O)C1(C(=O)[O-])CCCC1)C1=CC=CC(F)=C1	REAL300004670490	0	46	0.0	-65.77	354.71	8.81	-56.96
C[NH+](C)C(CNC(=O)CC1CCCC2=CC=C(C(=O)[O-])C=C21)C1=CC=CC(F)=C1	REAL300004670491	0	56	0.0	-81.73	429.88	12.05	-69.68
CC1=C(C(=O)NCC(C2=CC=CC(F)=C2)[NH+](C)C)C=C(C(=O)[O-])O1	REAL300004670492	0	43	0.0	-76.30	354.19	8.31	-67.99
CC1=C(C(=O)[O-])OC(C(=O)NCC(C2=CC=CC(F)=C2)[NH+](C)C)=C1	REAL300004670493	0	43	0.0	-73.16	354.89	8.12	-65.04
C[NH+](C)C(CNC(=O)CN1C=C(C(=O)[O-])C=N1)C1=CC=CC(F)=C1	REAL300004670494	0	43	0.0	-85.41	357.45	7.28	-78.13
C[NH+](C)C(CNC(=O)C1=CC=C(C=CC(=O)[O-])O1)C1=CC=CC(F)=C1	REAL300004670495	0	44	0.0	-77.09	370.09	8.73	-68.36
C[NH+](C)C(CNC(=O)C1(C(=O)[O-])CC2(CCC2)C1)C1=CC=CC(F)=C1	REAL300004670496	0	50	0.0	-62.66	382.14	9.85	-52.81
C[NH+](C)C(CNC(=O)C1=CC=C(OCC(=O)[O-])C=C1)C1=CC=CC(F)=C1	REAL300004670497	0	47	0.0	-80.64	378.40	10.32	-70.32
C[NH+](C)C(CNC(=O)C1CC(C(=O)[O-])=NN1C1=CC=CC=C1)C1=CC=CC(F)=C1	REAL300004670498	0	52	0.0	-91.90	415.48	10.61	-81.29
C[NH+](C)C(CNC(=O)CCSCC(=O)[O-])C1=CC=CC(F)=C1	REAL300004670499	0	43	0.0	-77.27	360.87	8.35	-68.92
C[NH+](C)C(CNC(=O)C1=CC=C(C(=O)[O-])C=N1)C1=CC=CC(F)=C1	REAL300004670500	0	42	0.0	-72.55	348.12	7.41	-65.14
CN1N=C(C(=O)[O-])C=C1C(=O)NCC(C1=CC=CC(F)=C1)[NH+](C)C	REAL300004670501	0	43	0.0	-73.74	349.57	7.68	-66.06
C[C@@H]1C[C@H](C(=O)NCC(C2=CC=CC(F)=C2)[NH+](C)C)O[C@H]1C(=O)[O-]	REAL300004670502	0	47	0.0	-82.45	372.81	8.66	-73.79
C[NH+](C)C(CNC(=O)C(C)(C)CCC(=O)[O-])C1=CC=CC(F)=C1	REAL300004670503	0	48	0.0	-81.28	369.00	8.72	-72.56
C[NH+](C)C(CNC(=O)C1=CC=C(CC(=O)[O-])C=C1)C1=CC=CC(F)=C1	REAL300004670504	0	46	0.0	-76.19	372.90	9.91	-66.28
C[NH+](C)C(CNC(=O)C1=CC=C(C=CC(=O)[O-])C=C1)C1=CC=CC(F)=C1	REAL300004670505	0	47	0.0	-82.44	379.47	11.31	-71.13
C[NH+](C)C(CNC(=O)C=CC1=CC(C(=O)[O-])=CO1)C1=CC=CC(F)=C1	REAL300004670506	0	44	0.0	-80.69	370.11	8.60	-72.09
C[NH+](C)C(CNC(=O)C1=CC=CC=C1CCC(=O)[O-])C1=CC=CC(F)=C1	REAL300004670507	0	49	0.0	-78.21	386.07	10.70	-67.51
C[NH+](C)C(CNC(=O)COCC1=C(C(=O)[O-])N=CO1)C1=CC=CC(F)=C1	REAL300004670508	0	46	0.0	-85.49	383.80	4.90	-80.59
C[NH+](C)C(CNC(=O)C=CC1=CC=C(C(=O)[O-])O1)C1=CC=CC(F)=C1	REAL300004670509	0	44	0.0	-78.84	371.64	8.97	-69.87
C[NH+](C)C(CNC(=O)[C@H]1CC[C@@H](C(=O)[O-])C1)C1=CC=CC(F)=C1	REAL300004670510	0	46	0.0	-85.00	355.62	9.58	-75.42
CC1=CC=C(C(=O)NCC(C2=CC=CC(F)=C2)[NH+](C)C)C=C1C(=O)[O-]	REAL300004670511	0	46	0.0	-85.07	365.97	9.66	-75.41
C[NH+](C)C(CNC(=O)C1=CN=CC(C(=O)[O-])=C1)C1=CC=CC(F)=C1	REAL300004670512	0	42	0.0	-79.94	345.88	7.35	-72.59
CC1=NC=C(C(=O)[O-])C=C1C(=O)NCC(C1=CC=CC(F)=C1)[NH+](C)C	REAL300004670513	0	45	0.0	-72.56	362.74	8.01	-64.55
C[NH+](C)C(CNC(=O)CN1C=CC(C(=O)[O-])=N1)C1=CC=CC(F)=C1	REAL300004670514	0	43	0.0	-92.63	356.79	7.30	-85.33
C[NH+](C)C(CNC(=O)CCCN1C=CC(C(=O)[O-])=N1)C1=CC=CC(F)=C1	REAL300004670515	0	49	0.0	-96.45	400.72	8.70	-87.75
C[NH+](C)C(CNC(=O)[C@H]1CC[C@H]1C(=O)[O-])C1=CC=CC(F)=C1	REAL300004670516	0	43	0.0	-54.18	338.74	8.25	-45.93
C[NH+](C)C(CNC(=O)[C@H]1CC[C@@H](CCC(=O)[O-])O1)C1=CC=CC(F)=C1	REAL300004670517	0	50	0.0	-85.33	394.46	9.05	-76.28
C[NH+](C)C(CNC(=O)CC[C@@H]1C[C@H](C(=O)[O-])CO1)C1=CC=CC(F)=C1	REAL300004670518	0	50	0.0	-77.58	393.52	7.93	-69.65
C[NH+](C)C(CNC(=O)[C@H]1CC[C@H]1C(=O)[O-])C1=CC=CC(F)=C1	REAL300004670519	0	43	0.0	-54.18	338.74	8.25	-45.93
CC1=C(C(=O)NCC(C2=CC=CC(F)=C2)[NH+](C)C)OC(C(=O)[O-])=C1	REAL300004670520	0	43	0.0	-73.26	355.43	8.23	-65.03
C[NH+](C)C(CNC(=O)[C@@H]1C2C=CC(CC2)[C@@H]1C(=O)[O-])C1=CC=CC(F)=C1	REAL300004670521	0	51	0.0	-48.61	374.16	10.83	-37.78
CC(C)C(C(=O)[O-])C(=O)NCC(C1=CC=CC(F)=C1)[NH+](C)C	REAL300004670522	0	45	0.0	-63.26	343.40	8.26	-55.00
C[NH+](C)C(CNC(=O)[C@H]1CCCC[C@H]1C(=O)[O-])C1=CC=CC(F)=C1	REAL300004670523	0	49	0.0	-72.97	364.39	9.93	-63.04
CN(C)C(CNC(=O)C[N@@H+]1CCCC(C(=O)[O-])C1)C1=CC=CC(F)=C1	REAL300004670524	1	51	0.0	-50.72	376.39	7.55	-43.17
CN(C)C(CNC(=O)C[N@H+]1CCCC(C(=O)[O-])C1)C1=CC=CC(F)=C1	REAL300004670524	1	51	0.0	-50.25	380.94	7.13	-43.12
C[NH+](C)C(CNC(=O)C1(C(=O)[O-])CC1C1=CC=CC=C1)C1=CC=CC(F)=C1	REAL300004670525	0	50	0.0	-59.71	391.05	10.99	-48.72
C[NH+](C)C(CNC(=O)C1=C(CC(=O)[O-])C2=CC=CC=C2N1)C1=CC=CC(F)=C1	REAL300004670526	0	50	0.0	-84.08	403.18	9.87	-74.21
C[NH+](C)C(CNC(=O)CN1C=C(C(=O)[O-])C2=CC=CC=C21)C1=CC=CC(F)=C1	REAL300004670527	0	50	0.0	-95.08	408.74	11.26	-83.82
C[NH+](C)C(CNC(=O)C1CC2(CC2C(=O)[O-])C1)C1=CC=CC(F)=C1	REAL300004670528	0	47	0.0	-78.64	368.65	10.30	-68.34
C[NH+](C)C(CNC(=O)[C@H]1C[C@@H](C(=O)[O-])C1)C1=CC=CC(F)=C1	REAL300004670529	0	43	0.0	-77.95	339.19	9.00	-68.95
CC(C)[C@@]1(C(=O)[O-])C[C@@H]1C(=O)NCC(C1=CC=CC(F)=C1)[NH+](C)C	REAL300004670530	0	49	0.0	-76.14	384.04	9.86	-66.28
CC1=CC=C(C(=O)[O-])C=C1C(=O)NCC(C1=CC=CC(F)=C1)[NH+](C)C	REAL300004670531	0	46	0.0	-73.70	366.69	9.81	-63.89
C[NH+](C)C(CNC(=O)C1CC(C)(C(=O)[O-])C1)C1=CC=CC(F)=C1	REAL300004670532	0	46	0.0	-72.42	359.88	8.54	-63.88
C[NH+](C)C(CNC(=O)C1=C(C(=O)[O-])SC=C1)C1=CC=CC(F)=C1	REAL300004670533	0	40	0.0	-78.90	337.83	9.13	-69.77
C[NH+](C)C(CNC(=O)C1=CC(C(=O)[O-])=NN1)C1=CC=CC(F)=C1	REAL300004670534	0	40	0.0	-84.45	334.58	5.57	-78.88
CC1=C(C(=O)[O-])C=NC=C1C(=O)NCC(C1=CC=CC(F)=C1)[NH+](C)C	REAL300004670535	0	45	0.0	-78.66	355.84	7.91	-70.75
CCCC(C(=O)[O-])C(=O)NCC(C1=CC=CC(F)=C1)[NH+](C)C	REAL300004670536	0	45	0.0	-61.94	357.32	8.37	-53.57
CC1=CC(C(=O)[O-])=CC=C1C(=O)NCC(C1=CC=CC(F)=C1)[NH+](C)C	REAL300004670537	0	46	0.0	-81.96	367.33	9.84	-72.12
C[NH+](C)C(CNC(=O)C1=CC=C(C(=O)[O-])C=C1Cl)C1=CC=CC(F)=C1	REAL300004670538	0	43	0.0	-79.94	363.51	9.67	-70.27
C[NH+](C)C(CNC(=O)C1CC2(CC(C(=O)[O-])C2)C1)C1=CC=CC(F)=C1	REAL300004670539	0	50	0.0	-80.71	391.46	10.00	-70.71
COC1=CC(C(=O)[O-])=NC(C(=O)NCC(C2=CC=CC(F)=C2)[NH+](C)C)=C1	REAL300004670540	0	46	0.0	-71.19	378.56	6.73	-64.46
CN1C(C(=O)[O-])=CC=C1C(=O)NCC(C1=CC=CC(F)=C1)[NH+](C)C	REAL300004670541	0	44	0.0	-75.43	351.11	8.58	-66.85
C[NH+](C)C(CNC(=O)C1(C(=O)[O-])CC=CC1)C1=CC=CC(F)=C1	REAL300004670542	0	44	0.0	-59.36	341.04	9.48	-49.88
C[NH+](C)C(CNC(=O)C1=CC=C(CCC(=O)[O-])C=C1)C1=CC=CC(F)=C1	REAL300004670543	0	49	0.0	-78.92	394.30	10.72	-68.20
CC1=NNC(C(=O)NCC(C2=CC=CC(F)=C2)[NH+](C)C)=C1C(=O)[O-]	REAL300004670544	0	43	0.0	-78.88	346.58	6.98	-71.90
C[NH+](C)C(CNC(=O)CC1(CC(=O)[O-])CC1)C1=CC=CC(F)=C1	REAL300004670545	0	46	0.0	-71.76	361.57	8.86	-62.90
C[NH+](C)C(CNC(=O)C1CC2(C1)C(C(=O)[O-])C2(F)F)C1=CC=CC(F)=C1	REAL300004670546	0	47	0.0	-77.05	384.79	9.64	-67.41
C[NH+](C)C(CNC(=O)C1=CSC(C(=O)[O-])=N1)C1=CC=CC(F)=C1	REAL300004670547	0	39	0.0	-69.57	340.85	6.28	-63.29
C[NH+](C)C(CNC(=O)[C@@]1(C)C[C@H]1C(=O)[O-])C1=CC=CC(F)=C1	REAL300004670548	0	43	0.0	-62.62	346.49	8.23	-54.39
CC1=C(C(=O)NCC(C2=CC=CC(F)=C2)[NH+](C)C)C=C(C(=O)[O-])S1	REAL300004670549	0	43	0.0	-73.77	361.14	8.98	-64.79
C[NH+](C)C(CNC(=O)C1=CC2=C(SC(C(=O)[O-])=C2)S1)C1=CC=CC(F)=C1	REAL300004670550	0	43	0.0	-81.03	380.52	9.71	-71.32
COC1=CC(C(=O)[O-])=C(Cl)C(C(=O)NCC(C2=CC=CC(F)=C2)[NH+](C)C)=C1	REAL300004670551	0	47	0.0	-81.44	388.90	8.84	-72.60
CC1=C(C(=O)[O-])C=CC(F)=C1C(=O)NCC(C1=CC=CC(F)=C1)[NH+](C)C	REAL300004670552	0	46	0.0	-71.04	375.09	9.46	-61.58
C[NH+](C)C(CNC(=O)C1=CC2=C(C(=O)[O-])C=CC=C2S1)C1=CC=CC(F)=C1	REAL300004670553	0	46	0.0	-84.34	385.88	10.42	-73.92
C[NH+](C)C(CNC(=O)CCC1=CC=CN=C1C(=O)[O-])C1=CC=CC(F)=C1	REAL300004670554	0	48	0.0	-80.94	384.46	8.62	-72.32
C[NH+](C)C(CNC(=O)C12CC(C(=O)[O-])(C1)CO2)C1=CC=CC(F)=C1	REAL300004670555	0	45	0.0	-74.15	361.03	6.69	-67.46
C[NH+](C)C(CNC(=O)/C=C/C1=CC=C(C(=O)[O-])C=C1)C1=CC=CC(F)=C1	REAL300004670556	0	47	0.0	-84.30	385.23	10.32	-73.98
CC1CC1(C(=O)[O-])C(=O)NCC(C1=CC=CC(F)=C1)[NH+](C)C	REAL300004670557	0	43	0.0	-62.14	340.16	8.25	-53.89
C[NH+](C)C(CNC(=O)C1(C(=O)[O-])CC2(CCC2)C1)C1=CC=CC(F)=C1	REAL300004670558	0	50	0.0	-62.66	382.14	9.85	-52.81
CN1N=CC(C(=O)[O-])=C1C(=O)NCC(C1=CC=CC(F)=C1)[NH+](C)C	REAL300004670559	0	43	0.0	-70.41	356.46	6.56	-63.85
C[NH+](C)C(CNC(=O)C1=CC2=C(N1)C(C(=O)[O-])=CS2)C1=CC=CC(F)=C1	REAL300004670560	0	44	0.0	-75.81	375.89	8.14	-67.67
C[NH+](C)C(CNC(=O)C1=CC2=C(C=C(C(=O)[O-])S2)N1)C1=CC=CC(F)=C1	REAL300004670561	0	44	0.0	-84.00	376.39	8.31	-75.69
C[NH+](C)C(CNC(=O)C1=CC2=C(N1)C(C(=O)[O-])=CO2)C1=CC=CC(F)=C1	REAL300004670562	0	44	0.0	-77.06	367.56	7.31	-69.75
CC1=C(C(=O)[O-])C=CC=C1C(=O)NCC(C1=CC=CC(F)=C1)[NH+](C)C	REAL300004670563	0	46	0.0	-84.48	360.56	9.70	-74.78
C[NH+](C)C(CNC(=O)C=CC1=CC=C(C(=O)[O-])N=C1)C1=CC=CC(F)=C1	REAL300004670564	0	46	0.0	-86.80	381.35	8.57	-78.23
C=C1CCC1(C(=O)[O-])C(=O)NCC(C1=CC=CC(F)=C1)[NH+](C)C	REAL300004670565	0	44	0.0	-61.75	352.10	8.51	-53.24
C[NH+](C)C(CNC(=O)C1=CC(C(=O)[O-])=CS1)C1=CC=CC(F)=C1	REAL300004670566	0	40	0.0	-83.22	344.25	8.17	-75.05
C[NH+](C)C(CNC(=O)[C@@H]1[C@H]2CC[C@H](O2)[C@@H]1C(=O)[O-])C1=CC=CC(F)=C1	REAL300004670567	0	48	0.0	-70.48	371.04	7.85	-62.63
C[NH+](C)C(CNC(=O)C1=CC=CC2=C(C(=O)[O-])C=CC=C12)C1=CC=CC(F)=C1	REAL300004670568	0	49	0.0	-86.86	386.81	11.23	-75.63
CC(C)[C@]1(C(=O)NCC(C2=CC=CC(F)=C2)[NH+](C)C)C[C@H]1C(=O)[O-]	REAL300004670569	0	49	0.0	-62.73	373.49	9.69	-53.04
CC1=CC(C(=O)[O-])=CC=C1CC(=O)NCC(C1=CC=CC(F)=C1)[NH+](C)C	REAL300004670570	0	49	0.0	-95.25	388.77	11.17	-84.08
C[NH+](C)C(CNC(=O)CC1=CC(C(=O)[O-])=CS1)C1=CC=CC(F)=C1	REAL300004670571	0	43	0.0	-85.72	366.93	8.95	-76.77
C[NH+](C)C(CNC(=O)CC1=CC=C(C(=O)[O-])C(F)=C1)C1=CC=CC(F)=C1	REAL300004670572	0	46	0.0	-91.62	380.25	9.87	-81.75
C[NH+](C)C(CNC(=O)[C@H]1[C@@H](C(=O)[O-])C1(C)C)C1=CC=CC(F)=C1	REAL300004670573	0	46	0.0	-64.97	357.40	8.67	-56.30
C[NH+](C)C(CNC(=O)C1=C2CCCCC2=C(C(=O)[O-])S1)C1=CC=CC(F)=C1	REAL300004670574	0	50	0.0	-77.17	400.04	10.69	-66.48
C[NH+](C)C(CNC(=O)C12CCC(C(=O)[O-])(CC1)CC2)C1=CC=CC(F)=C1	REAL300004670575	0	53	0.0	-82.71	394.28	10.04	-72.67
COC1=CC=CC(C(CNC(=O)C2=CC=C(C(=O)[O-])C=C2)[NH+](C)C)=C1	REAL300004670576	0	47	0.0	-77.46	373.79	8.37	-69.09
COC1=CC=CC(C(CNC(=O)C2=CC=CC(OCC(=O)[O-])=C2)[NH+](C)C)=C1	REAL300004670577	0	51	0.0	-82.34	405.20	8.67	-73.67
COC1=CC=CC(C(CNC(=O)C2=CC=CC(C(=O)[O-])=C2)[NH+](C)C)=C1	REAL300004670578	0	47	0.0	-84.65	374.13	8.40	-76.25
COC1=CC=CC(C(CNC(=O)C2=CC=C(C(=O)[O-])S2)[NH+](C)C)=C1	REAL300004670579	0	44	0.0	-72.74	368.42	7.56	-65.18
COC1=CC=CC(C(CNC(=O)C2=CC=CC(C(=O)[O-])=N2)[NH+](C)C)=C1	REAL300004670580	0	46	0.0	-70.56	371.92	6.65	-63.91
COC1=CC=CC(C(CNC(=O)CCC2=CC=C(C(=O)[O-])C=C2)[NH+](C)C)=C1	REAL300004670581	0	53	0.0	-82.25	420.19	9.88	-72.37
COC1=CC=CC(C(CNC(=O)C2=CC=NC(C(=O)[O-])=C2)[NH+](C)C)=C1	REAL300004670582	0	46	0.0	-86.27	369.89	6.61	-79.66
COC1=CC=CC(C(CNC(=O)C=CC2=CC=C(C(=O)[O-])C=C2)[NH+](C)C)=C1	REAL300004670583	0	51	0.0	-81.77	408.64	9.59	-72.18
COC1=CC=CC(C(CNC(=O)C2=CC(C(=O)[O-])=CC([N+](=O)[O-])=C2)[NH+](C)C)=C1	REAL300004670584	0	49	0.0	-68.53	402.29	9.07	-59.46
COC1=CC=CC(C(CNC(=O)C2=CC(C(=O)[O-])=CC([N+](=O)[O-])=C2)[NH+](C)C)=C1	REAL300004670585	0	49	0.0	-68.53	402.29	9.07	-59.46
COC1=CC=CC(C(CNC(=O)C2=CC=C(C(=O)[O-])O2)[NH+](C)C)=C1	REAL300004670586	0	44	0.0	-69.78	360.23	6.77	-63.01
COC1=CC=CC(C(CNC(=O)CCC2=CC=CC=C2C(=O)[O-])[NH+](C)C)=C1	REAL300004670587	0	53	0.0	-69.24	410.96	9.60	-59.64
COC1=CC=CC(C(CNC(=O)CC2=CC=CC(C(=O)[O-])=C2)[NH+](C)C)=C1	REAL300004670588	0	50	0.0	-82.16	398.79	9.06	-73.10
COC1=CC=CC(C(CNC(=O)C2(C(=O)[O-])CC2)[NH+](C)C)=C1	REAL300004670589	0	44	0.0	-59.86	347.95	6.87	-52.99
COC1=CC=CC(C(CNC(=O)C2(C(=O)[O-])CC2)[NH+](C)C)=C1	REAL300004670590	0	44	0.0	-59.86	347.95	6.87	-52.99
COC1=CC=CC(C(CNC(=O)C2CCCC(C(=O)[O-])C2)[NH+](C)C)=C1	REAL300004670591	0	53	0.0	-87.15	390.08	9.32	-77.83
COC1=CC=CC(C(CNC(=O)C2=CC=C(C(=O)[O-])N=C2)[NH+](C)C)=C1	REAL300004670592	0	46	0.0	-78.42	369.68	6.59	-71.83
COC1=CC=CC(C(CNC(=O)C2=CC=C(C(=O)[O-])C=N2)[NH+](C)C)=C1	REAL300004670593	0	46	0.0	-69.64	371.21	6.64	-63.00
COC1=CC=CC(C(CNC(=O)CC(C)(C)CC(=O)[O-])[NH+](C)C)=C1	REAL300004670594	0	52	0.0	-74.72	383.28	7.82	-66.90
COC1=CC=CC(C(CNC(=O)C2=CC=C(C(=O)[O-])C=C2F)[NH+](C)C)=C1	REAL300004670595	0	47	0.0	-77.56	378.64	8.47	-69.09
COC1=CC=CC(C(CNC(=O)C2=CN=C(C(=O)[O-])C=N2)[NH+](C)C)=C1	REAL300004670596	0	45	0.0	-72.58	367.23	4.78	-67.80
COC1=CC=CC(C(CNC(=O)[C@H]2CC[C@H](C(=O)[O-])CC2)[NH+](C)C)=C1	REAL300004670597	0	53	0.0	-77.04	400.40	8.62	-68.42
COC1=CC=CC(C(CNC(=O)C2CCC(C(=O)[O-])CC2)[NH+](C)C)=C1	REAL300004670598	0	53	0.0	-73.97	393.40	8.45	-65.52
COC1=CC=CC(C(CNC(=O)CC2=CC=C(C(=O)[O-])C=C2)[NH+](C)C)=C1	REAL300004670599	0	50	0.0	-86.17	398.79	9.07	-77.10
COC1=CC=CC(C(CNC(=O)CN2C=C(C(=O)[O-])N=N2)[NH+](C)C)=C1	REAL300004670600	0	46	0.0	-86.27	375.62	5.02	-81.25
COC1=CC=CC(C(CNC(=O)C2=CC=C(C(=O)[O-])C(C)=N2)[NH+](C)C)=C1	REAL300004670601	0	49	0.0	-69.17	387.24	7.16	-62.01
COC1=CC=CC(C(CNC(=O)C2=CC=C(C(=O)[O-])C=C2)[NH+](C)C)=C1	REAL300004670602	0	47	0.0	-77.46	373.79	8.37	-69.09
COC1=CC=CC(C(CNC(=O)[C@H]2CC[C@@H](C(=O)[O-])C2)[NH+](C)C)=C1	REAL300004670603	0	50	0.0	-82.82	378.72	8.79	-74.03
COC1=CC=CC(C(CNC(=O)C2=CC=CC(CC(=O)[O-])=C2)[NH+](C)C)=C1	REAL300004670604	0	50	0.0	-79.60	393.26	10.09	-69.51
COC1=CC=CC(C(CNC(=O)C2=C(CC(=O)[O-])OC=C2)[NH+](C)C)=C1	REAL300004670605	0	47	0.0	-75.48	376.23	7.28	-68.20
COC1=CC=CC(C(CNC(=O)C2=C(CC(=O)[O-])OC=C2C)[NH+](C)C)=C1	REAL300004670606	0	50	0.0	-73.05	403.09	7.91	-65.14
COC1=CC=CC(C(CNC(=O)C2=CC(C(=O)[O-])=CC=N2)[NH+](C)C)=C1	REAL300004670607	0	46	0.0	-74.38	371.72	6.68	-67.70
COC1=CC=CC(C(CNC(=O)C23CC(C(=O)[O-])(C2)C3)[NH+](C)C)=C1	REAL300004670608	0	48	0.0	-74.56	373.89	8.85	-65.71
COC1=CC=CC(C(CNC(=O)C2(C(=O)[O-])CCC2)[NH+](C)C)=C1	REAL300004670609	0	47	0.0	-57.80	361.05	7.37	-50.43
COC1=CC=CC(C(CNC(=O)C(C)(C)C(=O)[O-])[NH+](C)C)=C1	REAL300004670610	0	46	0.0	-75.91	354.01	7.60	-68.31
COC1=CC=CC(C(CNC(=O)CC2CCC(C(=O)[O-])CC2)[NH+](C)C)=C1	REAL300004670611	0	56	0.0	-81.11	418.92	9.32	-71.79
COC1=CC=CC(C(CNC(=O)C23CCC(C(=O)[O-])(CC2)C3)[NH+](C)C)=C1	REAL300004670612	0	54	0.0	-82.75	407.77	8.76	-73.99
COC1=CC=CC(C(CNC(=O)C23CCC(C(=O)[O-])(CC2)CC3)[NH+](C)C)=C1	REAL300004670613	0	57	0.0	-79.30	417.37	9.27	-70.03
COC1=CC=CC(C(CNC(=O)CC(C)(C)CC(=O)[O-])[NH+](C)C)=C1	REAL300004670614	0	52	0.0	-74.72	383.28	7.82	-66.90
COC1=CC=CC(C(CNC(=O)CCCC(=O)[O-])[NH+](C)C)=C1	REAL300004670615	0	46	0.0	-77.04	360.92	7.00	-70.04
COC1=CC=CC(C(CNC(=O)CC(C)CC(=O)[O-])[NH+](C)C)=C1	REAL300004670616	0	49	0.0	-75.96	373.52	7.44	-68.52
COC1=CC=CC(C(CNC(=O)C2=CC=NC3=C(C(=O)[O-])C=NN32)[NH+](C)C)=C1	REAL300004670617	0	49	0.0	-82.49	396.01	7.69	-74.80
COC1=CC=CC(C(CNC(=O)C2=C(CC(=O)[O-])C3=CC=CC=C3N2)[NH+](C)C)=C1	REAL300004670618	0	54	0.0	-81.96	426.26	9.10	-72.86
COC1=CC=CC(C(CNC(=O)C2=NOC(C(=O)[O-])=C2)[NH+](C)C)=C1	REAL300004670619	0	43	0.0	-62.71	351.35	6.80	-55.91
COC1=CC=CC(C(CNC(=O)C2(C(=O)[O-])CCCC2)[NH+](C)C)=C1	REAL300004670620	0	50	0.0	-63.39	375.60	7.99	-55.40
COC1=CC=CC(C(CNC(=O)C2=C(C)OC(C(=O)[O-])=C2)[NH+](C)C)=C1	REAL300004670621	0	47	0.0	-73.34	377.28	7.54	-65.80
COC1=CC=CC(C(CNC(=O)C2=CC(C)=C(C(=O)[O-])O2)[NH+](C)C)=C1	REAL300004670622	0	47	0.0	-70.30	377.98	7.35	-62.95
COC1=CC=CC(C(CNC(=O)CN2C=C(C(=O)[O-])C=N2)[NH+](C)C)=C1	REAL300004670623	0	47	0.0	-82.72	380.54	6.51	-76.21
COC1=CC=CC(C(CNC(=O)C2=CC=C(C=CC(=O)[O-])O2)[NH+](C)C)=C1	REAL300004670624	0	48	0.0	-73.65	393.18	7.96	-65.69
COC1=CC=CC(C(CNC(=O)C2(C(=O)[O-])CC3(CCC3)C2)[NH+](C)C)=C1	REAL300004670625	0	54	0.0	-60.78	405.23	9.09	-51.69
COC1=CC=CC(C(CNC(=O)C2=CC=C(OCC(=O)[O-])C=C2)[NH+](C)C)=C1	REAL300004670626	0	51	0.0	-76.84	404.66	8.66	-68.18
COC1=CC=CC(C(CNC(=O)CCSCC(=O)[O-])[NH+](C)C)=C1	REAL300004670627	0	47	0.0	-74.56	383.95	7.58	-66.98
COC1=CC=CC(C(CNC(=O)C2=CC=C(C(=O)[O-])C=N2)[NH+](C)C)=C1	REAL300004670628	0	46	0.0	-69.64	371.21	6.64	-63.00
COC1=CC=CC(C(CNC(=O)COCC(=O)[O-])[NH+](C)C)=C1	REAL300004670629	0	44	0.0	-78.92	353.05	6.25	-72.67
COC1=CC=CC(C(CNC(=O)C2=CC(C(=O)[O-])=NN2C)[NH+](C)C)=C1	REAL300004670630	0	47	0.0	-86.12	374.51	6.32	-79.80
COC1=CC=CC(C(CNC(=O)[C@H]2C[C@@H](C)[C@H](C(=O)[O-])O2)[NH+](C)C)=C1	REAL300004670631	0	51	0.0	-79.76	395.88	7.89	-71.87
COC1=CC=CC(C(CNC(=O)C(C)(C)CCC(=O)[O-])[NH+](C)C)=C1	REAL300004670632	0	52	0.0	-78.66	392.09	7.95	-70.71
COC1=CC=CC(C(CNC(=O)C2=CC=C(CC(=O)[O-])C=C2)[NH+](C)C)=C1	REAL300004670633	0	50	0.0	-73.39	395.84	9.14	-64.25
COC1=CC=CC(C(CNC(=O)C2=CC=C(C=CC(=O)[O-])C=C2)[NH+](C)C)=C1	REAL300004670634	0	51	0.0	-79.04	405.74	9.66	-69.38
COC1=CC=CC(C(CNC(=O)C=CC2=CC(C(=O)[O-])=CO2)[NH+](C)C)=C1	REAL300004670635	0	48	0.0	-77.91	393.19	7.83	-70.08
COC1=CC=CC(C(CNC(=O)C2=CC=CC=C2CCC(=O)[O-])[NH+](C)C)=C1	REAL300004670636	0	53	0.0	-76.15	409.15	9.93	-66.22
COC1=CC=CC(C(CNC(=O)COCC2=C(C(=O)[O-])N=CO2)[NH+](C)C)=C1	REAL300004670637	0	50	0.0	-83.20	406.89	4.13	-79.07
COC1=CC=CC(C(CNC(=O)C=CC2=CC=C(C(=O)[O-])O2)[NH+](C)C)=C1	REAL300004670638	0	48	0.0	-75.89	394.73	8.21	-67.68
COC1=CC=CC(C(CNC(=O)[C@H]2CC[C@@H](C(=O)[O-])C2)[NH+](C)C)=C1	REAL300004670639	0	50	0.0	-82.82	378.72	8.79	-74.03
COC1=CC=CC(C(CNC(=O)C2=CC=C(C)C(C(=O)[O-])=C2)[NH+](C)C)=C1	REAL300004670640	0	50	0.0	-82.28	389.05	8.89	-73.39
COC1=CC=CC(C(CNC(=O)C2=CN=CC(C(=O)[O-])=C2)[NH+](C)C)=C1	REAL300004670641	0	46	0.0	-77.04	368.96	6.58	-70.46
COC1=CC=CC(C(CNC(=O)C2=CC(C(=O)[O-])=CN=C2C)[NH+](C)C)=C1	REAL300004670642	0	49	0.0	-69.13	385.20	7.27	-61.86
COC1=CC=CC(C(CNC(=O)CN2C=CC(C(=O)[O-])=N2)[NH+](C)C)=C1	REAL300004670643	0	47	0.0	-90.21	379.88	6.54	-83.67
COC1=CC=CC(C(CNC(=O)CCCN2C=CC(C(=O)[O-])=N2)[NH+](C)C)=C1	REAL300004670644	0	53	0.0	-94.00	423.80	7.93	-86.07
COC1=CC=CC(C(CNC(=O)[C@H]2CC[C@H]2C(=O)[O-])[NH+](C)C)=C1	REAL300004670645	0	47	0.0	-56.68	361.84	7.49	-49.19
COC1=CC=CC(C(CNC(=O)[C@H]2CC[C@@H](CCC(=O)[O-])O2)[NH+](C)C)=C1	REAL300004670646	0	54	0.0	-81.96	417.55	8.29	-73.67
COC1=CC=CC(C(CNC(=O)CC[C@@H]2C[C@H](C(=O)[O-])CO2)[NH+](C)C)=C1	REAL300004670647	0	54	0.0	-75.04	416.60	7.17	-67.87
COC1=CC=CC(C(CNC(=O)[C@H]2CC[C@H]2C(=O)[O-])[NH+](C)C)=C1	REAL300004670648	0	47	0.0	-56.68	361.84	7.49	-49.19
COC1=CC=CC(C(CNC(=O)[C@H]2C[C@H]2C(=O)[O-])[NH+](C)C)=C1	REAL300004670649	0	44	0.0	-66.61	348.72	6.83	-59.78
COC1=CC=CC(C(CNC(=O)C2=C(C)C=C(C(=O)[O-])O2)[NH+](C)C)=C1	REAL300004670650	0	47	0.0	-70.39	378.03	7.45	-62.94
COC1=CC=CC(C(CNC(=O)[C@@H]2C3C=CC(CC3)[C@@H]2C(=O)[O-])[NH+](C)C)=C1	REAL300004670651	0	55	0.0	-47.36	397.17	9.83	-37.53
CCC(C(=O)[O-])C(=O)NCC(C1=CC=CC(OC)=C1)[NH+](C)C	REAL300004670652	0	46	0.0	-56.39	353.73	6.92	-49.47
COC1=CC=CC(C(CNC(=O)C(C(=O)[O-])C(C)C)[NH+](C)C)=C1	REAL300004670653	0	49	0.0	-61.28	366.49	7.49	-53.79
COC1=CC=CC(C(CNC(=O)[C@H]2CCCC[C@H]2C(=O)[O-])[NH+](C)C)=C1	REAL300004670654	0	53	0.0	-70.89	387.48	9.16	-61.73
COC1=CC=CC(C(CNC(=O)[C@@H]2C[C@H]2C(=O)[O-])[NH+](C)C)=C1	REAL300004670656	0	44	0.0	-72.10	346.83	7.80	-64.30
COC1=CC=CC(C(CNC(=O)C2(C(=O)[O-])CC2C2=CC=CC=C2)[NH+](C)C)=C1	REAL300004670657	0	54	0.0	-57.87	414.15	10.21	-47.66
COC1=CC=CC(C(CNC(=O)C2=C(CC(=O)[O-])C3=CC=CC=C3N2)[NH+](C)C)=C1	REAL300004670658	0	54	0.0	-81.96	426.26	9.10	-72.86
COC1=CC=CC(C(CNC(=O)CN2C=C(C(=O)[O-])C3=CC=CC=C32)[NH+](C)C)=C1	REAL300004670659	0	54	0.0	-92.33	431.82	10.49	-81.84
COC1=CC=CC(C(CNC(=O)C2CC3(CC3C(=O)[O-])C2)[NH+](C)C)=C1	REAL300004670660	0	51	0.0	-76.71	391.74	9.53	-67.18
COC1=CC=CC(C(CNC(=O)[C@H]2C[C@@H](C(=O)[O-])C2)[NH+](C)C)=C1	REAL300004670661	0	47	0.0	-75.31	365.53	7.35	-67.96
COC1=CC=CC(C(CNC(=O)[C@H]2C[C@]2(C(=O)[O-])C(C)C)[NH+](C)C)=C1	REAL300004670662	0	53	0.0	-81.94	402.98	9.80	-72.14
COC1=CC=CC(C(CNC(=O)C2=CC(C(=O)[O-])=CC=C2C)[NH+](C)C)=C1	REAL300004670663	0	50	0.0	-70.86	389.77	9.04	-61.82
COC1=CC=CC(C(CNC(=O)C2CC(C)(C(=O)[O-])C2)[NH+](C)C)=C1	REAL300004670664	0	50	0.0	-69.71	382.96	7.77	-61.94
COC1=CC=CC(C(CNC(=O)C2=C(C(=O)[O-])SC=C2)[NH+](C)C)=C1	REAL300004670665	0	44	0.0	-76.80	360.92	8.36	-68.44
COC1=CC=CC(C(CNC(=O)C2=CC(C(=O)[O-])=NN2)[NH+](C)C)=C1	REAL300004670666	0	44	0.0	-81.35	357.66	4.80	-76.55
COC1=CC=CC(C(CNC(=O)C2=CN=CC(C(=O)[O-])=C2C)[NH+](C)C)=C1	REAL300004670667	0	49	0.0	-75.38	379.21	7.13	-68.25
CCCC(C(=O)[O-])C(=O)NCC(C1=CC=CC(OC)=C1)[NH+](C)C	REAL300004670668	0	49	0.0	-60.20	380.41	7.60	-52.60
COC1=CC=CC(C(CNC(=O)C2=CC=C(C(=O)[O-])C=C2C)[NH+](C)C)=C1	REAL300004670669	0	50	0.0	-78.67	390.41	9.07	-69.60
COC1=CC=CC(C(CNC(=O)C2=CC=C(C(=O)[O-])C=C2Cl)[NH+](C)C)=C1	REAL300004670670	0	47	0.0	-76.69	386.60	8.90	-67.79
COC1=CC=CC(C(CNC(=O)C2CC3(CC(C(=O)[O-])C3)C2)[NH+](C)C)=C1	REAL300004670671	0	54	0.0	-78.55	414.54	9.23	-69.32
COC1=CC=CC(C(CNC(=O)C2=CC(OC)=CC(C(=O)[O-])=N2)[NH+](C)C)=C1	REAL300004670672	0	50	0.0	-68.47	401.65	5.96	-62.51
COC1=CC=CC(C(CNC(=O)C2=CC=C(C(=O)[O-])N2C)[NH+](C)C)=C1	REAL300004670673	0	48	0.0	-72.07	374.19	7.81	-64.26
COC1=CC=CC(C(CNC(=O)C2(C(=O)[O-])CC=CC2)[NH+](C)C)=C1	REAL300004670674	0	48	0.0	-57.80	364.12	8.70	-49.10
COC1=CC=CC(C(CNC(=O)C2=CC=C(CCC(=O)[O-])C=C2)[NH+](C)C)=C1	REAL300004670675	0	53	0.0	-75.99	417.24	9.95	-66.04
COC1=CC=CC(C(CNC(=O)C2=C(C(=O)[O-])C(C)=NN2)[NH+](C)C)=C1	REAL300004670676	0	47	0.0	-76.47	369.65	6.21	-70.26
COC1=CC=CC(C(CNC(=O)CC2(CC(=O)[O-])CC2)[NH+](C)C)=C1	REAL300004670677	0	50	0.0	-69.61	384.66	8.09	-61.52
COC1=CC=CC(C(CNC(=O)C2CC3(C2)C(C(=O)[O-])C3(F)F)[NH+](C)C)=C1	REAL300004670678	0	51	0.0	-74.28	407.88	8.86	-65.42
COC1=CC=CC(C(CNC(=O)C2=CSC(C(=O)[O-])=N2)[NH+](C)C)=C1	REAL300004670679	0	43	0.0	-67.07	363.47	5.53	-61.54
COC1=CC=CC(C(CNC(=O)C(OC)C(=O)[O-])[NH+](C)C)=C1	REAL300004670680	0	44	0.0	-61.00	349.49	6.13	-54.87
COC1=CC=CC(C(CNC(=O)[C@@]2(C)C[C@H]2C(=O)[O-])[NH+](C)C)=C1	REAL300004670681	0	47	0.0	-56.87	369.77	7.46	-49.41
COC1=CC=CC(C(CNC(=O)C2=C(C)SC(C(=O)[O-])=C2)[NH+](C)C)=C1	REAL300004670682	0	47	0.0	-70.80	384.23	8.22	-62.58
COC1=CC=CC(C(CNC(=O)C2=C(F)C=CC(C(=O)[O-])=C2C)[NH+](C)C)=C1	REAL300004670683	0	50	0.0	-68.54	398.17	8.70	-59.84
COC1=CC=CC(C(CNC(=O)C2=CC3=C(C(=O)[O-])C=CC=C3S2)[NH+](C)C)=C1	REAL300004670684	0	50	0.0	-82.13	408.97	9.65	-72.48
COC1=CC=CC(C(CNC(=O)CCC2=CC=CN=C2C(=O)[O-])[NH+](C)C)=C1	REAL300004670685	0	52	0.0	-78.66	407.55	7.85	-70.81
COC1=CC=CC(C(CNC(=O)C23CC(C(=O)[O-])(C2)CO3)[NH+](C)C)=C1	REAL300004670686	0	49	0.0	-71.51	384.11	5.92	-65.59
COC1=CC=CC(C(CNC(=O)/C=C/C2=CC=C(C(=O)[O-])C=C2)[NH+](C)C)=C1	REAL300004670687	0	51	0.0	-81.82	408.64	9.59	-72.23
COC1=CC=CC(C(CNC(=O)C2(C(=O)[O-])CC2C)[NH+](C)C)=C1	REAL300004670688	0	47	0.0	-60.26	363.25	7.48	-52.78
COC1=CC=CC(C(CNC(=O)C2(C(=O)[O-])CC3(CCC3)C2)[NH+](C)C)=C1	REAL300004670689	0	54	0.0	-60.78	405.23	9.09	-51.69
COC1=CC=CC(C(CNC(=O)C2=C(C(=O)[O-])C=NN2C)[NH+](C)C)=C1	REAL300004670690	0	47	0.0	-68.39	379.55	5.79	-62.60
COC1=CC=CC(C(CNC(=O)C2=CC3=C(N2)C(C(=O)[O-])=CS3)[NH+](C)C)=C1	REAL300004670691	0	48	0.0	-72.47	398.97	7.37	-65.10
COC1=CC=CC(C(CNC(=O)C2=CC3=C(C=C(C(=O)[O-])S3)N2)[NH+](C)C)=C1	REAL300004670692	0	48	0.0	-80.55	399.48	7.54	-73.01
COC1=CC=CC(C(CNC(=O)C2=CC3=C(N2)C(C(=O)[O-])=CO3)[NH+](C)C)=C1	REAL300004670693	0	48	0.0	-73.84	390.64	6.54	-67.30
COC1=CC=CC(C(CNC(=O)C2=CC=CC(C(=O)[O-])=C2C)[NH+](C)C)=C1	REAL300004670694	0	50	0.0	-81.55	383.65	8.93	-72.62
COC1=CC=CC(C(CNC(=O)C=CC2=CC=C(C(=O)[O-])N=C2)[NH+](C)C)=C1	REAL300004670695	0	50	0.0	-83.63	404.43	7.80	-75.83
C=C1CCC1(C(=O)[O-])C(=O)NCC(C1=CC=CC(OC)=C1)[NH+](C)C	REAL300004670696	0	48	0.0	-60.36	375.19	7.74	-52.62
COC1=CC=CC(C(CNC(=O)C2=CC(C(=O)[O-])=CS2)[NH+](C)C)=C1	REAL300004670697	0	44	0.0	-80.55	367.34	7.40	-73.15
COC1=CC=CC(C(CNC(=O)[C@@H]2[C@H]3CC[C@H](O3)[C@@H]2C(=O)[O-])[NH+](C)C)=C1	REAL300004670698	0	52	0.0	-67.03	394.12	7.06	-59.97
COC1=CC=CC(C(CNC(=O)C2=CC=CC3=C(C(=O)[O-])C=CC=C23)[NH+](C)C)=C1	REAL300004670699	0	53	0.0	-83.57	409.89	10.46	-73.11
COC1=CC=CC(C(CNC(=O)[C@@]2(C(C)C)C[C@H]2C(=O)[O-])[NH+](C)C)=C1	REAL300004670700	0	53	0.0	-66.48	403.24	8.60	-57.88
COC1=CC=CC(C(CNC(=O)CC2=CC=C(C(=O)[O-])C=C2C)[NH+](C)C)=C1	REAL300004670701	0	53	0.0	-87.16	415.04	9.52	-77.64
COC1=CC=CC(C(CNC(=O)CC2=CC(C(=O)[O-])=CS2)[NH+](C)C)=C1	REAL300004670702	0	47	0.0	-83.16	390.01	8.18	-74.98
COC1=CC=CC(C(CNC(=O)CC2=CC=C(C(=O)[O-])C(F)=C2)[NH+](C)C)=C1	REAL300004670703	0	50	0.0	-88.90	403.34	9.09	-79.81
COC1=CC=CC(C(CNC(=O)[C@H]2[C@@H](C(=O)[O-])C2(C)C)[NH+](C)C)=C1	REAL300004670704	0	50	0.0	-63.30	380.48	7.90	-55.40
COC1=CC=CC(C(CNC(=O)C23CCC(C(=O)[O-])(CC2)CC3)[NH+](C)C)=C1	REAL300004670705	0	57	0.0	-79.30	417.37	9.27	-70.03
CCC1=CC=C(C(CNC(=O)C2=CC=C(C(=O)[O-])C=C2)[NH+](C)C)C=C1	REAL300004670706	0	49	0.0	-76.12	387.19	10.51	-65.61
CCC1=CC=C(C(CNC(=O)C2=CC=CC(OCC(=O)[O-])=C2)[NH+](C)C)C=C1	REAL300004670707	0	53	0.0	-82.25	418.61	10.82	-71.43
CCC1=CC=C(C(CNC(=O)C2=CC=CC(C(=O)[O-])=C2)[NH+](C)C)C=C1	REAL300004670708	0	49	0.0	-87.15	383.97	11.40	-75.75
CCC1=CC=C(C(CNC(=O)C2=CC=C(C(=O)[O-])S2)[NH+](C)C)C=C1	REAL300004670709	0	46	0.0	-69.96	381.38	9.68	-60.28
CCC1=CC=C(C(CNC(=O)C2=CC=CC(C(=O)[O-])=N2)[NH+](C)C)C=C1	REAL300004670710	0	48	0.0	-66.12	385.64	8.81	-57.31
CCC1=CC=C(C(CNC(=O)CCC2=CC=C(C(=O)[O-])C=C2)[NH+](C)C)C=C1	REAL300004670711	0	55	0.0	-80.42	433.27	12.00	-68.42
CCC1=CC=C(C(CNC(=O)C2=CC=NC(C(=O)[O-])=C2)[NH+](C)C)C=C1	REAL300004670712	0	48	0.0	-89.77	380.05	9.64	-80.13
CCC1=CC=C(C(CNC(=O)C=CC2=CC=C(C(=O)[O-])C=C2)[NH+](C)C)C=C1	REAL300004670713	0	53	0.0	-80.02	421.72	11.70	-68.32
CCC1=CC=C(C(CNC(=O)C2=CC(C(=O)[O-])=CC([N+](=O)[O-])=C2)[NH+](C)C)C=C1	REAL300004670714	0	51	0.0	-65.42	415.68	11.21	-54.21
CCC1=CC=C(C(CNC(=O)C2=CC(C(=O)[O-])=CC([N+](=O)[O-])=C2)[NH+](C)C)C=C1	REAL300004670715	0	51	0.0	-65.42	415.68	11.21	-54.21
CCC1=CC=C(C(CNC(=O)C2=CC=C(C(=O)[O-])O2)[NH+](C)C)C=C1	REAL300004670716	0	46	0.0	-66.48	373.95	8.93	-57.55
CCC1=CC=C(C(CNC(=O)CCC2=CC=CC=C2C(=O)[O-])[NH+](C)C)C=C1	REAL300004670717	0	55	0.0	-72.40	424.36	11.77	-60.63
CCC1=CC=C(C(CNC(=O)C2=CC(C)=C(OCC(=O)[O-])C(C)=C2)[NH+](C)C)C=C1	REAL300004670718	0	59	0.0	-79.17	462.62	12.37	-66.80
CCC1=CC=C(C(CNC(=O)CC2=CC=CC(C(=O)[O-])=C2)[NH+](C)C)C=C1	REAL300004670719	0	52	0.0	-80.54	411.73	11.19	-69.35
CCC1=CC=C(C(CNC(=O)C2(C(=O)[O-])CC2)[NH+](C)C)C=C1	REAL300004670720	0	46	0.0	-55.99	358.36	9.14	-46.85
CCC1=CC=C(C(CNC(=O)C2(C(=O)[O-])CC2)[NH+](C)C)C=C1	REAL300004670721	0	46	0.0	-55.99	358.36	9.14	-46.85
CCC1=CC=C(C(CNC(=O)C2CCCC(C(=O)[O-])C2)[NH+](C)C)C=C1	REAL300004670722	0	55	0.0	-86.64	401.71	11.41	-75.23
CCC1=CC=C(C(CNC(=O)C2=CC=C(C(=O)[O-])N=C2)[NH+](C)C)C=C1	REAL300004670723	0	48	0.0	-77.36	383.40	8.75	-68.61
CCC1=CC=C(C(CNC(=O)C2=CC=C(C(=O)[O-])C=N2)[NH+](C)C)C=C1	REAL300004670724	0	48	0.0	-67.68	384.92	8.80	-58.88
CCC1=CC=C(C(CNC(=O)CC(C)(C)CC(=O)[O-])[NH+](C)C)C=C1	REAL300004670725	0	54	0.0	-72.94	396.21	9.95	-62.99
CCC1=CC=C(C(CNC(=O)C2=CC=C(C(=O)[O-])C=C2F)[NH+](C)C)C=C1	REAL300004670726	0	49	0.0	-76.70	388.36	11.47	-65.23
CCC1=CC=C(C(CNC(=O)C2=CN=C(C(=O)[O-])C=N2)[NH+](C)C)C=C1	REAL300004670727	0	47	0.0	-70.03	380.07	6.93	-63.10
CCC1=CC=C(C(CNC(=O)[C@H]2CC[C@H](C(=O)[O-])CC2)[NH+](C)C)C=C1	REAL300004670728	0	55	0.0	-75.90	413.74	10.77	-65.13
CCC1=CC=C(C(CNC(=O)C2CCC(C(=O)[O-])CC2)[NH+](C)C)C=C1	REAL300004670729	0	55	0.0	-81.68	402.23	11.46	-70.22
CCC1=CC=C(C(CNC(=O)CC2=CC=C(C(=O)[O-])C=C2)[NH+](C)C)C=C1	REAL300004670730	0	52	0.0	-84.88	411.86	11.19	-73.69
CCC1=CC=C(C(CNC(=O)CN2C=C(C(=O)[O-])N=N2)[NH+](C)C)C=C1	REAL300004670731	0	48	0.0	-85.79	389.01	7.17	-78.62
CCC1=CC=C(C(CNC(=O)C2=CC=C(C(=O)[O-])C(C)=N2)[NH+](C)C)C=C1	REAL300004670732	0	51	0.0	-67.58	401.47	9.33	-58.25
CCC1=CC=C(C(CNC(=O)C2=CC=C(C(=O)[O-])C=C2)[NH+](C)C)C=C1	REAL300004670733	0	49	0.0	-76.12	387.19	10.51	-65.61
CCC1=CC=C(C(CNC(=O)[C@H]2CC[C@@H](C(=O)[O-])C2)[NH+](C)C)C=C1	REAL300004670734	0	52	0.0	-80.51	395.31	10.13	-70.38
CCC1=CC=C(C(CNC(=O)C2=CC=CC(CC(=O)[O-])=C2)[NH+](C)C)C=C1	REAL300004670735	0	52	0.0	-80.31	406.15	12.17	-68.14
CCC1=CC=C(C(CNC(=O)C2=C(CC(=O)[O-])OC=C2)[NH+](C)C)C=C1	REAL300004670736	0	49	0.0	-73.96	389.98	9.45	-64.51
CCC1=CC=C(C(CNC(=O)C2=C(CC(=O)[O-])OC=C2C)[NH+](C)C)C=C1	REAL300004670737	0	52	0.0	-75.26	416.81	10.06	-65.20
CCC1=CC=C(C(CNC(=O)C2=CC(C(=O)[O-])=CC=N2)[NH+](C)C)C=C1	REAL300004670738	0	48	0.0	-73.15	385.12	8.81	-64.34
CCC1=CC=C(C(CNC(=O)C23CC(C(=O)[O-])(C2)C3)[NH+](C)C)C=C1	REAL300004670739	0	50	0.0	-74.38	390.76	10.10	-64.28
CCC1=CC=C(C(CNC(=O)C2(C(=O)[O-])CCC2)[NH+](C)C)C=C1	REAL300004670740	0	49	0.0	-55.09	374.33	9.50	-45.59
CCC1=CC=C(C(CNC(=O)C(C)(C)C(=O)[O-])[NH+](C)C)C=C1	REAL300004670741	0	48	0.0	-74.32	366.94	9.72	-64.60
CCC1=CC=C(C(CNC(=O)CC2CCC(C(=O)[O-])CC2)[NH+](C)C)C=C1	REAL300004670742	0	58	0.0	-83.17	428.67	12.33	-70.84
CCC1=CC=C(C(CNC(=O)C23CCC(C(=O)[O-])(CC2)C3)[NH+](C)C)C=C1	REAL300004670743	0	56	0.0	-85.92	417.74	11.77	-74.15
CCC1=CC=C(C(CNC(=O)C23CCC(C(=O)[O-])(CC2)CC3)[NH+](C)C)C=C1	REAL300004670744	0	59	0.0	-78.00	430.77	11.42	-66.58
CCC1=CC=C(C(CNC(=O)CC(C)(C)CC(=O)[O-])[NH+](C)C)C=C1	REAL300004670745	0	54	0.0	-72.94	396.21	9.95	-62.99
CCC1=CC=C(C(CNC(=O)CCCC(=O)[O-])[NH+](C)C)C=C1	REAL300004670746	0	48	0.0	-75.33	373.86	9.13	-66.20
CCC1=CC=C(C(CNC(=O)CC(C)CC(=O)[O-])[NH+](C)C)C=C1	REAL300004670747	0	51	0.0	-74.26	386.46	9.57	-64.69
CCC1=CC=C(C(CNC(=O)C2=CC=NC3=C(C(=O)[O-])C=NN32)[NH+](C)C)C=C1	REAL300004670748	0	51	0.0	-70.89	404.66	10.74	-60.15
CCC1=CC=C(C(CNC(=O)C2=C(CC(=O)[O-])C3=CC=CC=C3N2)[NH+](C)C)C=C1	REAL300004670749	0	56	0.0	-81.85	439.67	11.24	-70.61
CCC1=CC=C(C(CNC(=O)C2=NOC(C(=O)[O-])=C2)[NH+](C)C)C=C1	REAL300004670750	0	45	0.0	-65.58	368.39	8.11	-57.47
CCC1=CC=C(C(CNC(=O)C2(C(=O)[O-])CCCC2)[NH+](C)C)C=C1	REAL300004670751	0	52	0.0	-56.14	389.32	10.15	-45.99
CCC1=CC=C(C(CNC(=O)C2=C(C)OC(C(=O)[O-])=C2)[NH+](C)C)C=C1	REAL300004670752	0	49	0.0	-70.27	390.22	9.67	-60.60
CCC1=CC=C(C(CNC(=O)C2=CC(C)=C(C(=O)[O-])O2)[NH+](C)C)C=C1	REAL300004670753	0	49	0.0	-66.84	391.87	9.51	-57.33
CCC1=CC=C(C(CNC(=O)CN2C=C(C(=O)[O-])C=N2)[NH+](C)C)C=C1	REAL300004670754	0	49	0.0	-82.17	393.94	8.66	-73.51
CCC1=CC=C(C(CNC(=O)C2=CC=C(C=CC(=O)[O-])O2)[NH+](C)C)C=C1	REAL300004670755	0	50	0.0	-70.64	407.08	10.12	-60.52
CCC1=CC=C(C(CNC(=O)C2(C(=O)[O-])CC3(CCC3)C2)[NH+](C)C)C=C1	REAL300004670756	0	56	0.0	-56.91	417.62	11.29	-45.62
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O=C([O-])C1=CC(CC(=O)NCCC[NH+]2CCCCCC2)=CC=C1	REAL300004670971	0	49	0.0	-84.72	371.10	9.03	-75.69
O=C([O-])C1CCCC(C(=O)NCCC[NH+]2CCCCCC2)C1	REAL300004670972	0	52	0.0	-85.20	366.03	8.43	-76.77
O=C([O-])C1=CC=C(C(=O)NCCC[NH+]2CCCCCC2)C=N1	REAL300004670973	0	45	0.0	-77.06	342.03	6.55	-70.51
O=C([O-])C1=CC=C(C(=O)NCCC[NH+]2CCCCCC2)N=C1	REAL300004670974	0	45	0.0	-67.16	343.56	6.60	-60.56
O=C([O-])C1=CC=C(C(=O)NCCC[NH+]2CCCCCC2)C(F)=C1	REAL300004670975	0	46	0.0	-77.81	350.68	8.41	-69.40
O=C([O-])C1=CN=C(C(=O)NCCC[NH+]2CCCCCC2)C=N1	REAL300004670976	0	44	0.0	-69.77	339.42	4.76	-65.01
O=C([O-])[C@H]1CC[C@H](C(=O)NCCC[NH+]2CCCCCC2)CC1	REAL300004670977	0	52	0.0	-76.32	372.53	8.60	-67.72
O=C([O-])C1CCC(C(=O)NCCC[NH+]2CCCCCC2)CC1	REAL300004670978	0	52	0.0	-80.35	365.75	8.42	-71.93
O=C([O-])C1=CC=C(CC(=O)NCCC[NH+]2CCCCCC2)C=C1	REAL300004670979	0	49	0.0	-87.46	370.82	9.01	-78.45
O=C([O-])C1=CN(CC(=O)NCCC[NH+]2CCCCCC2)N=N1	REAL300004670980	0	45	0.0	-89.28	347.97	4.99	-84.29
CC1=NC(C(=O)NCCC[NH+]2CCCCCC2)=CC=C1C(=O)[O-]	REAL300004670981	0	48	0.0	-67.32	359.83	7.12	-60.20
O=C([O-])C1=CC(Br)=CC(C(=O)NCCC[NH+]2CCCCCC2)=C1	REAL300004670982	0	46	0.0	-79.91	367.72	8.96	-70.95
O=C([O-])C1=CC=C(C(=O)NCCC[NH+]2CCCCCC2)C=C1	REAL300004670983	0	46	0.0	-77.30	346.15	8.34	-68.96
O=C([O-])CC1=CC=CC(C(=O)NCCC[NH+]2CCCCCC2)=C1	REAL300004670984	0	49	0.0	-80.43	368.62	9.12	-71.31
O=C([O-])C1=CC=CC=C1C1=CC=CC=C1C(=O)NCCC[NH+]1CCCCCC1	REAL300004670985	0	56	0.0	-74.12	412.32	11.66	-62.46
O=C([O-])CC1=C(C(=O)NCCC[NH+]2CCCCCC2)C=CO1	REAL300004670986	0	46	0.0	-78.66	348.60	7.24	-71.42
CC1=COC(CC(=O)[O-])=C1C(=O)NCCC[NH+]1CCCCCC1	REAL300004670987	0	49	0.0	-59.16	375.45	7.87	-51.29
O=C([O-])C1=CC=NC(C(=O)NCCC[NH+]2CCCCCC2)=C1	REAL300004670988	0	45	0.0	-74.94	343.75	6.62	-68.32
O=C([O-])C1CCC(CC(=O)NCCC[NH+]2CCCCCC2)CC1	REAL300004670989	0	55	0.0	-81.96	391.23	9.29	-72.67
O=C([O-])C12CCC(C(=O)NCCC[NH+]3CCCCCC3)(CC1)C2	REAL300004670990	0	53	0.0	-84.95	380.12	8.72	-76.23
O=C([O-])C12CCC(C(=O)NCCC[NH+]3CCCCCC3)(CC1)CC2	REAL300004670991	0	56	0.0	-78.63	389.97	9.26	-69.37
O=C([O-])C1=C2N=CC=C(C(=O)NCCC[NH+]3CCCCCC3)N2N=C1	REAL300004670992	0	48	0.0	-77.37	368.02	7.63	-69.74
O=C([O-])CC1=C(C(=O)NCCC[NH+]2CCCCCC2)NC2=CC=CC=C21	REAL300004670993	0	53	0.0	-84.20	398.31	9.04	-75.16
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CC1=C(C(=O)NCCC[NH+]2CCCCCC2)C=C(C(=O)[O-])O1	REAL300004670995	0	46	0.0	-69.25	349.56	7.51	-61.74
CC1=C(C(=O)[O-])OC(C(=O)NCCC[NH+]2CCCCCC2)=C1	REAL300004670996	0	46	0.0	-64.97	350.78	7.34	-57.63
O=C([O-])C1=CN(CC(=O)NCCC[NH+]2CCCCCC2)N=C1	REAL300004670997	0	46	0.0	-85.24	352.90	6.47	-78.77
O=C([O-])C=CC1=CC=C(C(=O)NCCC[NH+]2CCCCCC2)O1	REAL300004670998	0	47	0.0	-68.33	365.71	7.92	-60.41
O=C([O-])C1(C(=O)NCCC[NH+]2CCCCCC2)CC2(CCC2)C1	REAL300004670999	0	53	0.0	-57.56	377.56	9.06	-48.50
O=C([O-])COC1=CC=C(C(=O)NCCC[NH+]2CCCCCC2)C=C1	REAL300004671000	0	50	0.0	-77.00	377.15	8.62	-68.38
O=C([O-])C1=NN(C2=CC=CC=C2)C(C(=O)NCCC[NH+]2CCCCCC2)C1	REAL300004671001	0	55	0.0	-85.01	414.55	8.91	-76.10
O=C([O-])CSCCC(=O)NCCC[NH+]1CCCCCC1	REAL300004671002	0	46	0.0	-74.00	356.26	7.55	-66.45
O=C([O-])C1=CC=C(C(=O)NCCC[NH+]2CCCCCC2)N=C1	REAL300004671003	0	45	0.0	-67.16	343.56	6.60	-60.56
CN1N=C(C(=O)[O-])C=C1C(=O)NCCC[NH+]1CCCCCC1	REAL300004671004	0	46	0.0	-74.72	348.61	6.03	-68.69
C[C@@H]1C[C@H](C(=O)NCCC[NH+]2CCCCCC2)O[C@H]1C(=O)[O-]	REAL300004671005	0	50	0.0	-82.83	368.51	7.84	-74.99
O=C([O-])CC1=CC=C(C(=O)NCCC[NH+]2CCCCCC2)C=C1	REAL300004671006	0	49	0.0	-74.09	368.33	9.10	-64.99
O=C([O-])C=CC1=CC=C(C(=O)NCCC[NH+]2CCCCCC2)C=C1	REAL300004671007	0	50	0.0	-78.69	378.23	9.62	-69.07
O=C(C=CC1=CC(C(=O)[O-])=CO1)NCCC[NH+]1CCCCCC1	REAL300004671008	0	47	0.0	-77.29	365.22	7.77	-69.52
O=C([O-])CCC1=CC=CC=C1C(=O)NCCC[NH+]1CCCCCC1	REAL300004671009	0	52	0.0	-82.44	381.13	9.86	-72.58
O=C([O-])C1=C(COCC(=O)NCCC[NH+]2CCCCCC2)OC=N1	REAL300004671010	0	49	0.0	-85.87	378.93	4.07	-81.80
O=C(C=CC1=CC=C(C(=O)[O-])O1)NCCC[NH+]1CCCCCC1	REAL300004671011	0	47	0.0	-72.86	366.76	8.15	-64.71
CC1=CC=C(C(=O)NCCC[NH+]2CCCCCC2)C=C1C(=O)[O-]	REAL300004671012	0	49	0.0	-86.78	362.14	8.86	-77.92
O=C([O-])C1=CN=CC(C(=O)NCCC[NH+]2CCCCCC2)=C1	REAL300004671013	0	45	0.0	-79.38	341.31	6.53	-72.85
CC1=NC=C(C(=O)[O-])C=C1C(=O)NCCC[NH+]1CCCCCC1	REAL300004671014	0	48	0.0	-63.44	357.69	7.22	-56.22
O=C([O-])C1=NN(CC(=O)NCCC[NH+]2CCCCCC2)C=C1	REAL300004671015	0	46	0.0	-95.89	352.51	6.52	-89.37
O=C([O-])C1=NN(CCCC(=O)NCCC[NH+]2CCCCCC2)C=C1	REAL300004671016	0	52	0.0	-95.73	395.84	7.87	-87.86
O=C([O-])CC[C@@H]1CC[C@H](C(=O)NCCC[NH+]2CCCCCC2)O1	REAL300004671017	0	53	0.0	-85.27	389.71	8.27	-77.00
O=C(CC[C@@H]1C[C@H](C(=O)[O-])CO1)NCCC[NH+]1CCCCCC1	REAL300004671018	0	53	0.0	-77.00	388.92	7.12	-69.88
CC1=C(C(=O)NCCC[NH+]2CCCCCC2)OC(C(=O)[O-])=C1	REAL300004671019	0	46	0.0	-65.03	350.38	7.41	-57.62
O=C([O-])[C@H]1C2C=CC(CC2)[C@H]1C(=O)NCCC[NH+]1CCCCCC1	REAL300004671020	0	54	0.0	-63.02	377.53	9.41	-53.61
O=C([O-])[C@@H]1CCCC[C@@H]1C(=O)NCCC[NH+]1CCCCCC1	REAL300004671021	0	52	0.0	-76.88	359.53	9.10	-67.78
O=C([O-])C1CCCN(CC(=O)NCCC[NH+]2CCCCCC2)C1	REAL300004671022	1	54	0.0	-74.22	385.61	6.40	-67.82
O=C([O-])C1(C(=O)NCCC[NH+]2CCCCCC2)CC1C1=CC=CC=C1	REAL300004671023	0	53	0.0	-54.07	386.16	10.16	-43.91
O=C([O-])CC1=C(C(=O)NCCC[NH+]2CCCCCC2)NC2=CC=CC=C21	REAL300004671024	0	53	0.0	-84.20	398.31	9.04	-75.16
O=C([O-])C1=CN(CC(=O)NCCC[NH+]2CCCCCC2)C2=CC=CC=C12	REAL300004671025	0	53	0.0	-96.11	404.17	10.45	-85.66
O=C([O-])C1CC12CC(C(=O)NCCC[NH+]1CCCCCC1)C2	REAL300004671026	0	50	0.0	-83.79	368.94	8.70	-75.09
CC(C)[C@@]1(C(=O)[O-])C[C@@H]1C(=O)NCCC[NH+]1CCCCCC1	REAL300004671027	0	52	0.0	-81.20	377.92	9.09	-72.11
CC1=CC=C(C(=O)[O-])C=C1C(=O)NCCC[NH+]1CCCCCC1	REAL300004671028	0	49	0.0	-64.77	362.19	9.01	-55.76
O=C([O-])C1=C(C(=O)NCCC[NH+]2CCCCCC2)C=CS1	REAL300004671029	0	43	0.0	-83.32	333.23	8.29	-75.03
CC1=C(C(=O)[O-])C=NC=C1C(=O)NCCC[NH+]1CCCCCC1	REAL300004671030	0	48	0.0	-77.21	351.83	7.10	-70.11
CC1=CC(C(=O)[O-])=CC=C1C(=O)NCCC[NH+]1CCCCCC1	REAL300004671031	0	49	0.0	-77.29	362.16	9.00	-68.29
O=C([O-])C1=CC=C(C(=O)NCCC[NH+]2CCCCCC2)C(Cl)=C1	REAL300004671032	0	46	0.0	-76.20	358.63	8.84	-67.36
O=C([O-])C1CC2(C1)CC(C(=O)NCCC[NH+]1CCCCCC1)C2	REAL300004671033	0	53	0.0	-78.92	387.12	9.18	-69.74
COC1=CC(C(=O)[O-])=NC(C(=O)NCCC[NH+]2CCCCCC2)=C1	REAL300004671034	0	49	0.0	-61.51	374.28	5.95	-55.56
CN1C(C(=O)[O-])=CC=C1C(=O)NCCC[NH+]1CCCCCC1	REAL300004671035	0	47	0.0	-77.56	348.78	7.55	-70.01
O=C([O-])CCC1=CC=C(C(=O)NCCC[NH+]2CCCCCC2)C=C1	REAL300004671036	0	52	0.0	-76.40	389.73	9.91	-66.49
CC1=NNC(C(=O)NCCC[NH+]2CCCCCC2)=C1C(=O)[O-]	REAL300004671037	0	46	0.0	-79.74	341.69	6.15	-73.59
O=C([O-])C1C(F)(F)C12CC(C(=O)NCCC[NH+]1CCCCCC1)C2	REAL300004671038	0	50	0.0	-75.78	380.51	8.86	-66.92
O=C([O-])C1=NC(C(=O)NCCC[NH+]2CCCCCC2)=CS1	REAL300004671039	0	42	0.0	-61.18	335.82	5.48	-55.70
CC1=C(C(=O)NCCC[NH+]2CCCCCC2)C=C(C(=O)[O-])S1	REAL300004671040	0	46	0.0	-65.92	356.59	8.18	-57.74
O=C([O-])C1=CC2=C(S1)SC(C(=O)NCCC[NH+]1CCCCCC1)=C2	REAL300004671041	0	46	0.0	-78.15	375.97	8.91	-69.24
COC1=CC(C(=O)[O-])=C(Cl)C(C(=O)NCCC[NH+]2CCCCCC2)=C1	REAL300004671042	0	50	0.0	-80.19	384.14	8.04	-72.15
CC1=C(C(=O)[O-])C=CC(F)=C1C(=O)NCCC[NH+]1CCCCCC1	REAL300004671043	0	49	0.0	-67.92	370.08	8.62	-59.30
O=C([O-])C1=C2C=C(C(=O)NCCC[NH+]3CCCCCC3)SC2=CC=C1	REAL300004671044	0	49	0.0	-85.85	381.33	9.61	-76.24
O=C([O-])C1=NC=CC=C1CCC(=O)NCCC[NH+]1CCCCCC1	REAL300004671045	0	51	0.0	-76.44	379.29	7.80	-68.64
O=C([O-])C12CC(C(=O)NCCC[NH+]3CCCCCC3)(C1)OC2	REAL300004671046	0	48	0.0	-70.66	356.46	5.89	-64.77
O=C([O-])C1=CC=C(/C=C/C(=O)NCCC[NH+]2CCCCCC2)C=C1	REAL300004671047	0	50	0.0	-80.69	380.95	9.55	-71.14
O=C([O-])C1(C(=O)NCCC[NH+]2CCCCCC2)CC2(CCC2)C1	REAL300004671048	0	53	0.0	-57.56	377.56	9.06	-48.50
CN1N=CC(C(=O)[O-])=C1C(=O)NCCC[NH+]1CCCCCC1	REAL300004671049	0	46	0.0	-74.61	352.13	5.75	-68.86
O=C([O-])C1=CSC2=C1NC(C(=O)NCCC[NH+]1CCCCCC1)=C2	REAL300004671050	0	47	0.0	-67.23	371.60	7.37	-59.86
O=C([O-])C1=CC2=C(C=C(C(=O)NCCC[NH+]3CCCCCC3)N2)S1	REAL300004671051	0	47	0.0	-78.53	371.51	7.48	-71.05
O=C([O-])C1=COC2=C1NC(C(=O)NCCC[NH+]1CCCCCC1)=C2	REAL300004671052	0	47	0.0	-69.04	362.68	6.48	-62.56
CC1=C(C(=O)[O-])C=CC=C1C(=O)NCCC[NH+]1CCCCCC1	REAL300004671053	0	49	0.0	-84.25	356.30	8.89	-75.36
O=C([O-])C1=CC=C(C=CC(=O)NCCC[NH+]2CCCCCC2)C=N1	REAL300004671054	0	49	0.0	-82.11	376.45	7.75	-74.36
O=C([O-])C1=CSC(C(=O)NCCC[NH+]2CCCCCC2)=C1	REAL300004671055	0	43	0.0	-81.98	339.38	7.34	-74.64
O=C([O-])[C@H]1[C@@H]2CC[C@@H](O2)[C@H]1C(=O)NCCC[NH+]1CCCCCC1	REAL300004671056	0	51	0.0	-70.58	366.59	6.75	-63.83
O=C([O-])C1=CC=CC2=C(C(=O)NCCC[NH+]3CCCCCC3)C=CC=C12	REAL300004671057	0	52	0.0	-84.00	382.16	10.41	-73.59
CC(C)[C@]1(C(=O)NCCC[NH+]2CCCCCC2)C[C@H]1C(=O)[O-]	REAL300004671058	0	52	0.0	-63.75	376.10	8.54	-55.21
CC1=CC(C(=O)[O-])=CC=C1CC(=O)NCCC[NH+]1CCCCCC1	REAL300004671059	0	52	0.0	-88.91	387.53	9.47	-79.44
O=C([O-])C1=CSC(CC(=O)NCCC[NH+]2CCCCCC2)=C1	REAL300004671060	0	46	0.0	-84.31	362.37	8.15	-76.16
O=C([O-])C1=CC=C(CC(=O)NCCC[NH+]2CCCCCC2)C=C1F	REAL300004671061	0	49	0.0	-90.32	375.37	9.03	-81.29
O=C([O-])C1=C2CCCCC2=C(C(=O)NCCC[NH+]2CCCCCC2)S1	REAL300004671062	0	53	0.0	-70.23	395.16	9.87	-60.36
O=C([O-])C12CCC(C(=O)NCCC[NH+]3CCCCCC3)(CC1)CC2	REAL300004671063	0	56	0.0	-78.63	389.97	9.26	-69.37
O=C([O-])C1CCC[N@H+](CC(=O)N2CCN(CC3=CC=C(Cl)C=C3)CC2)C1	REAL300004671140	0	52	0.0	-44.62	396.20	8.61	-36.01
O=C([O-])C1CCC[N@@H+](CC(=O)N2CCN(CC3=CC=C(Cl)C=C3)CC2)C1	REAL300004671140	1	52	0.0	-47.42	403.67	9.05	-38.37
O=C([O-])C1=CC=C(C(=O)NCCN2CC[NH+](CC3=CC=CC=C3)CC2)C=C1	REAL300004671186	0	52	0.0	-77.16	407.76	8.44	-68.72
O=C([O-])COC1=CC=CC(C(=O)NCCN2CC[NH+](CC3=CC=CC=C3)CC2)=C1	REAL300004671187	0	56	0.0	-83.41	439.23	8.76	-74.65
O=C([O-])C1=CC=CC(C(=O)NCCN2CC[NH+](CC3=CC=CC=C3)CC2)=C1	REAL300004671188	0	52	0.0	-86.36	408.14	8.49	-77.87
O=C([O-])C1=CC=C(C(=O)NCCN2CC[NH+](CC3=CC=CC=C3)CC2)S1	REAL300004671189	0	49	0.0	-71.02	402.45	7.66	-63.36
O=C([O-])C1=CC=CC(C(=O)NCCN2CC[NH+](CC3=CC=CC=C3)CC2)=N1	REAL300004671190	0	51	0.0	-68.20	405.16	6.61	-61.59
O=C([O-])C1=CC=C(CCC(=O)NCCN2CC[NH+](CC3=CC=CC=C3)CC2)C=C1	REAL300004671191	0	58	0.0	-81.35	454.22	9.98	-71.37
O=C([O-])C1=CC(C(=O)NCCN2CC[NH+](CC3=CC=CC=C3)CC2)=CC=N1	REAL300004671192	0	51	0.0	-88.36	404.24	6.73	-81.63
O=C([O-])C1=CC=C(C=CC(=O)NCCN2CC[NH+](CC3=CC=CC=C3)CC2)C=C1	REAL300004671193	0	56	0.0	-80.74	442.68	9.68	-71.06
O=C([O-])C1=CC=C(C(=O)NCCN2CC[NH+](CC3=CC=CC=C3)CC2)O1	REAL300004671194	0	49	0.0	-67.44	394.59	6.89	-60.55
O=C([O-])C1=CC=CC=C1CCC(=O)NCCN1CC[NH+](CC2=CC=CC=C2)CC1	REAL300004671195	0	58	0.0	-75.66	445.57	9.71	-65.95
O=C([O-])C1=CC(CC(=O)NCCN2CC[NH+](CC3=CC=CC=C3)CC2)=CC=C1	REAL300004671196	0	55	0.0	-85.93	431.32	8.94	-76.99
O=C([O-])C1(C(=O)NCCN2CC[NH+](CC3=CC=CC=C3)CC2)CC1	REAL300004671197	0	49	0.0	-62.51	380.38	6.98	-55.53
O=C([O-])C1(C(=O)NCCN2CC[NH+](CC3=CC=CC=C3)CC2)CC1	REAL300004671198	0	49	0.0	-62.51	380.38	6.98	-55.53
O=C([O-])C1CCCC(C(=O)NCCN2CC[NH+](CC3=CC=CC=C3)CC2)C1	REAL300004671199	0	58	0.0	-85.28	427.75	8.57	-76.71
O=C([O-])C1=CC=C(C(=O)NCCN2CC[NH+](CC3=CC=CC=C3)CC2)C=N1	REAL300004671200	0	51	0.0	-77.17	404.02	6.70	-70.47
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CC[NH+](CC)C(CNC(=O)CCC1=CC=CN=C1C(=O)[O-])C1=CC=CC=C1	REAL300004671413	0	54	0.0	-68.93	405.23	9.71	-59.22
CC[NH+](CC)C(CNC(=O)C12CC(C(=O)[O-])(C1)CO2)C1=CC=CC=C1	REAL300004671414	0	51	0.0	-63.33	372.32	8.18	-55.15
CC[NH+](CC)C(CNC(=O)/C=C/C1=CC=C(C(=O)[O-])C=C1)C1=CC=CC=C1	REAL300004671415	0	53	0.0	-76.36	403.65	11.32	-65.04
CC[NH+](CC)C(CNC(=O)C1(C(=O)[O-])CC1C)C1=CC=CC=C1	REAL300004671416	0	49	0.0	-39.92	355.67	9.24	-30.68
CC[NH+](CC)C(CNC(=O)C1(C(=O)[O-])CC2(CCC2)C1)C1=CC=CC=C1	REAL300004671417	0	56	0.0	-39.04	394.94	10.69	-28.35
CC[NH+](CC)C(CNC(=O)C1=C(C(=O)[O-])C=NN1C)C1=CC=CC=C1	REAL300004671418	0	49	0.0	-78.30	367.97	8.78	-69.52
CC[NH+](CC)C(CNC(=O)C1=CC2=C(N1)C(C(=O)[O-])=CS2)C1=CC=CC=C1	REAL300004671419	0	50	0.0	-56.51	394.42	9.15	-47.36
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CC[NH+](CC)C(CNC(=O)C1=CC=CC(C(=O)[O-])=C1C)C1=CC=CC=C1	REAL300004671422	0	52	0.0	-80.34	371.72	11.17	-69.17
CC[NH+](CC)C(CNC(=O)C=CC1=CC=C(C(=O)[O-])N=C1)C1=CC=CC=C1	REAL300004671423	0	52	0.0	-77.10	404.80	9.10	-68.00
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CC[NH+](CC)C(CNC(=O)C1=CC(C(=O)[O-])=CS1)C1=CC=CC=C1	REAL300004671425	0	46	0.0	-75.83	355.16	9.66	-66.17
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CC[NH+](CC)C(CNC(=O)C1=CC=CC2=C(C(=O)[O-])C=CC=C12)C1=CC=CC=C1	REAL300004671427	0	55	0.0	-80.89	401.22	12.01	-68.88
CC[NH+](CC)C(CNC(=O)[C@@]1(C(C)C)C[C@H]1C(=O)[O-])C1=CC=CC=C1	REAL300004671428	0	55	0.0	-47.68	396.77	10.42	-37.26
CC[NH+](CC)C(CNC(=O)CC1=CC=C(C(=O)[O-])C=C1C)C1=CC=CC=C1	REAL300004671429	0	55	0.0	-87.17	403.88	11.65	-75.52
CC[NH+](CC)C(CNC(=O)CC1=CC(C(=O)[O-])=CS1)C1=CC=CC=C1	REAL300004671430	0	49	0.0	-84.76	382.59	10.41	-74.35
CC[NH+](CC)C(CNC(=O)CC1=CC=C(C(=O)[O-])C(F)=C1)C1=CC=CC=C1	REAL300004671431	0	52	0.0	-91.41	395.59	11.29	-80.12
CC[NH+](CC)C(CNC(=O)[C@H]1[C@@H](C(=O)[O-])C1(C)C)C1=CC=CC=C1	REAL300004671432	0	52	0.0	-68.82	368.31	9.29	-59.53
CC[NH+](CC)C(CNC(=O)C12CCC(C(=O)[O-])(CC1)CC2)C1=CC=CC=C1	REAL300004671433	0	59	0.0	-76.66	409.35	11.43	-65.23
O=C([O-])C1=CC=C(C(=O)NCC(C2=CC=CC=C2)[NH+]2CCCC2)C=C1	REAL300004671434	0	47	0.0	-73.18	371.24	10.29	-62.89
O=C([O-])COC1=CC=CC(C(=O)NCC(C2=CC=CC=C2)[NH+]2CCCC2)=C1	REAL300004671435	0	51	0.0	-79.40	402.63	10.56	-68.84
O=C([O-])C1=CC=CC(C(=O)NCC(C2=CC=CC=C2)[NH+]2CCCC2)=C1	REAL300004671436	0	47	0.0	-81.85	371.77	10.29	-71.56
O=C([O-])C1=CC=C(C(=O)NCC(C2=CC=CC=C2)[NH+]2CCCC2)S1	REAL300004671437	0	44	0.0	-66.89	366.05	9.46	-57.43
O=C([O-])C1=CC=CC(C(=O)NCC(C2=CC=CC=C2)[NH+]2CCCC2)=N1	REAL300004671438	0	46	0.0	-62.16	369.38	8.56	-53.60
CC(SC1=CC=CC=C1C(=O)NCC(C1=CC=CC=C1)[NH+]1CCCC1)C(=O)[O-]	REAL300004671439	0	54	0.0	-77.13	426.04	12.13	-65.00
O=C([O-])C1=CC=C(CCC(=O)NCC(C2=CC=CC=C2)[NH+]2CCCC2)C=C1	REAL300004671440	0	53	0.0	-77.60	417.31	11.78	-65.82
O=C([O-])C1=CC(C(=O)NCC(C2=CC=CC=C2)[NH+]2CCCC2)=CC=N1	REAL300004671441	0	46	0.0	-84.73	367.84	8.53	-76.20
O=C([O-])C1=CC=C(C=CC(=O)NCC(C2=CC=CC=C2)[NH+]2CCCC2)C=C1	REAL300004671442	0	51	0.0	-77.16	405.77	11.47	-65.69
O=C([O-])C1=CC(C(=O)NCC(C2=CC=CC=C2)[NH+]2CCCC2)=CC([N+](=O)[O-])=C1	REAL300004671443	0	49	0.0	-61.58	399.33	10.94	-50.64
O=C([O-])C1=CC(C(=O)NCC(C2=CC=CC=C2)[NH+]2CCCC2)=CC([N+](=O)[O-])=C1	REAL300004671444	0	49	0.0	-61.58	399.33	10.94	-50.64
O=C([O-])C1=CC=C(C(=O)NCC(C2=CC=CC=C2)[NH+]2CCCC2)O1	REAL300004671445	0	44	0.0	-62.59	357.69	8.68	-53.91
O=C([O-])C1=CC=CC=C1CCC(=O)NCC(C1=CC=CC=C1)[NH+]1CCCC1	REAL300004671446	0	53	0.0	-68.59	408.75	11.50	-57.09
CC1=CC(C(=O)NCC(C2=CC=CC=C2)[NH+]2CCCC2)=CC(C)=C1OCC(=O)[O-]	REAL300004671447	0	57	0.0	-75.53	446.34	12.11	-63.42
O=C([O-])C1=CC(CC(=O)NCC(C2=CC=CC=C2)[NH+]2CCCC2)=CC=C1	REAL300004671448	0	50	0.0	-77.66	395.80	10.94	-66.72
O=C([O-])C1(C(=O)NCC(C2=CC=CC=C2)[NH+]2CCCC2)CC1	REAL300004671449	0	44	0.0	-49.63	342.11	8.84	-40.79
O=C([O-])C1(C(=O)NCC(C2=CC=CC=C2)[NH+]2CCCC2)CC1	REAL300004671450	0	44	0.0	-49.63	342.11	8.84	-40.79
O=C([O-])C1CCCC(C(=O)NCC(C2=CC=CC=C2)[NH+]2CCCC2)C1	REAL300004671451	0	53	0.0	-78.51	390.72	10.35	-68.16
O=C([O-])C1=CC=C(C(=O)NCC(C2=CC=CC=C2)[NH+]2CCCC2)C=N1	REAL300004671452	0	46	0.0	-73.53	367.13	8.51	-65.02
O=C([O-])C1=CC=C(C(=O)NCC(C2=CC=CC=C2)[NH+]2CCCC2)N=C1	REAL300004671453	0	46	0.0	-64.34	368.94	8.55	-55.79
CC(C)(CC(=O)[O-])CC(=O)NCC(C1=CC=CC=C1)[NH+]1CCCC1	REAL300004671454	0	52	0.0	-70.77	380.80	9.71	-61.06
O=C([O-])C1=CC=C(C(=O)NCC(C2=CC=CC=C2)[NH+]2CCCC2)C(F)=C1	REAL300004671455	0	47	0.0	-73.77	376.28	10.36	-63.41
O=C([O-])C1=CN=C(C(=O)NCC(C2=CC=CC=C2)[NH+]2CCCC2)C=N1	REAL300004671456	0	45	0.0	-67.13	364.53	6.68	-60.45
O=C([O-])[C@H]1CC[C@H](C(=O)NCC(C2=CC=CC=C2)[NH+]2CCCC2)CC1	REAL300004671457	0	53	0.0	-71.30	390.77	11.08	-60.22
O=C([O-])C1CCC(C(=O)NCC(C2=CC=CC=C2)[NH+]2CCCC2)CC1	REAL300004671458	0	53	0.0	-73.00	397.68	10.53	-62.47
O=C([O-])C1=CC=C(CC(=O)NCC(C2=CC=CC=C2)[NH+]2CCCC2)C=C1	REAL300004671459	0	50	0.0	-82.35	395.93	10.97	-71.38
O=C([O-])C1=CN(CC(=O)NCC(C2=CC=CC=C2)[NH+]2CCCC2)N=N1	REAL300004671460	0	46	0.0	-84.57	373.37	6.94	-77.63
CC1=NC(C(=O)NCC(C2=CC=CC=C2)[NH+]2CCCC2)=CC=C1C(=O)[O-]	REAL300004671461	0	49	0.0	-64.37	385.43	9.06	-55.31
O=C([O-])C1=CC=C(C(=O)NCC(C2=CC=CC=C2)[NH+]2CCCC2)C=C1	REAL300004671462	0	47	0.0	-73.18	371.24	10.29	-62.89
O=C([O-])[C@@H]1CC[C@H](C(=O)NCC(C2=CC=CC=C2)[NH+]2CCCC2)C1	REAL300004671463	0	50	0.0	-76.20	375.21	10.49	-65.71
O=C([O-])CC1=CC=CC(C(=O)NCC(C2=CC=CC=C2)[NH+]2CCCC2)=C1	REAL300004671464	0	50	0.0	-76.02	393.94	11.06	-64.96
O=C([O-])CC1=C(C(=O)NCC(C2=CC=CC=C2)[NH+]2CCCC2)C=CO1	REAL300004671465	0	47	0.0	-72.10	373.71	9.20	-62.90
CC1=COC(CC(=O)[O-])=C1C(=O)NCC(C1=CC=CC=C1)[NH+]1CCCC1	REAL300004671466	0	50	0.0	-67.97	400.54	9.82	-58.15
O=C([O-])C1=CC=NC(C(=O)NCC(C2=CC=CC=C2)[NH+]2CCCC2)=C1	REAL300004671467	0	46	0.0	-69.19	368.84	8.57	-60.62
O=C([O-])C12CC(C(=O)NCC(C3=CC=CC=C3)[NH+]3CCCC3)(C1)C2	REAL300004671468	0	48	0.0	-70.76	374.49	9.86	-60.90
O=C([O-])C1(C(=O)NCC(C2=CC=CC=C2)[NH+]2CCCC2)CCC1	REAL300004671469	0	47	0.0	-50.43	358.05	9.28	-41.15
CC(C)(C(=O)[O-])C(=O)NCC(C1=CC=CC=C1)[NH+]1CCCC1	REAL300004671470	0	46	0.0	-72.04	351.52	9.49	-62.55
O=C([O-])C1CCC(CC(=O)NCC(C2=CC=CC=C2)[NH+]2CCCC2)CC1	REAL300004671471	0	56	0.0	-77.76	416.44	11.21	-66.55
O=C([O-])C12CCC(C(=O)NCC(C3=CC=CC=C3)[NH+]3CCCC3)(CC1)C2	REAL300004671472	0	54	0.0	-79.47	405.34	10.68	-68.79
O=C([O-])C12CCC(C(=O)NCC(C3=CC=CC=C3)[NH+]3CCCC3)(CC1)CC2	REAL300004671473	0	57	0.0	-75.65	415.32	11.19	-64.46
CC(C)(CC(=O)[O-])CC(=O)NCC(C1=CC=CC=C1)[NH+]1CCCC1	REAL300004671474	0	52	0.0	-70.77	380.80	9.71	-61.06
O=C([O-])CCCC(=O)NCC(C1=CC=CC=C1)[NH+]1CCCC1	REAL300004671475	0	46	0.0	-73.16	358.45	8.88	-64.28
CC(CC(=O)[O-])CC(=O)NCC(C1=CC=CC=C1)[NH+]1CCCC1	REAL300004671476	0	49	0.0	-72.15	371.05	9.33	-62.82
O=C([O-])C1=C2N=CC=C(C(=O)NCC(C3=CC=CC=C3)[NH+]3CCCC3)N2N=C1	REAL300004671477	0	49	0.0	-76.11	393.64	9.61	-66.50
O=C([O-])CC1=C(C(=O)NCC(C2=CC=CC=C2)[NH+]2CCCC2)NC2=CC=CC=C21	REAL300004671478	0	54	0.0	-75.19	423.41	11.00	-64.19
O=C([O-])C1=CC(C(=O)NCC(C2=CC=CC=C2)[NH+]2CCCC2)=NO1	REAL300004671479	0	43	0.0	-61.69	352.04	7.84	-53.85
O=C([O-])C1(C(=O)NCC(C2=CC=CC=C2)[NH+]2CCCC2)CCCC1	REAL300004671480	0	50	0.0	-56.87	375.25	9.94	-46.93
CC1=C(C(=O)NCC(C2=CC=CC=C2)[NH+]2CCCC2)C=C(C(=O)[O-])O1	REAL300004671481	0	47	0.0	-67.04	374.89	9.44	-57.60
CC1=C(C(=O)[O-])OC(C(=O)NCC(C2=CC=CC=C2)[NH+]2CCCC2)=C1	REAL300004671482	0	47	0.0	-63.05	375.89	9.26	-53.79
O=C([O-])C1=CN(CC(=O)NCC(C2=CC=CC=C2)[NH+]2CCCC2)N=C1	REAL300004671483	0	47	0.0	-80.38	378.29	8.43	-71.95
O=C([O-])C=CC1=CC=C(C(=O)NCC(C2=CC=CC=C2)[NH+]2CCCC2)O1	REAL300004671484	0	48	0.0	-67.00	390.80	9.87	-57.13
O=C([O-])C1(C(=O)NCC(C2=CC=CC=C2)[NH+]2CCCC2)CC2(CCC2)C1	REAL300004671485	0	54	0.0	-50.04	402.83	10.98	-39.06
O=C([O-])COC1=CC=C(C(=O)NCC(C2=CC=CC=C2)[NH+]2CCCC2)C=C1	REAL300004671486	0	51	0.0	-72.85	402.16	10.55	-62.30
O=C([O-])CSCCC(=O)NCC(C1=CC=CC=C1)[NH+]1CCCC1	REAL300004671487	0	47	0.0	-70.39	381.48	9.47	-60.92
O=C([O-])C1=CC=C(C(=O)NCC(C2=CC=CC=C2)[NH+]2CCCC2)N=C1	REAL300004671488	0	46	0.0	-64.34	368.94	8.55	-55.79
O=C([O-])COCC(=O)NCC(C1=CC=CC=C1)[NH+]1CCCC1	REAL300004671489	0	44	0.0	-75.05	350.58	8.13	-66.92
CN1N=C(C(=O)[O-])C=C1C(=O)NCC(C1=CC=CC=C1)[NH+]1CCCC1	REAL300004671490	0	47	0.0	-82.18	370.03	8.10	-74.08
C[C@@H]1C[C@H](C(=O)NCC(C2=CC=CC=C2)[NH+]2CCCC2)O[C@H]1C(=O)[O-]	REAL300004671491	0	51	0.0	-79.39	390.33	10.46	-68.93
CC(C)(CCC(=O)[O-])C(=O)NCC(C1=CC=CC=C1)[NH+]1CCCC1	REAL300004671492	0	52	0.0	-75.38	389.60	9.83	-65.55
O=C([O-])CC1=CC=C(C(=O)NCC(C2=CC=CC=C2)[NH+]2CCCC2)C=C1	REAL300004671493	0	50	0.0	-68.84	393.34	11.04	-57.80
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O=C([O-])C1=COC(C=CC(=O)NCC(C2=CC=CC=C2)[NH+]2CCCC2)=C1	REAL300004671495	0	48	0.0	-73.12	390.33	9.73	-63.39
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O=C([O-])C1=CC=C(C=CC(=O)NCC(C2=CC=CC=C2)[NH+]2CCCC2)O1	REAL300004671498	0	48	0.0	-70.00	391.87	10.08	-59.92
O=C([O-])[C@@H]1CC[C@H](C(=O)NCC(C2=CC=CC=C2)[NH+]2CCCC2)C1	REAL300004671499	0	50	0.0	-76.20	375.21	10.49	-65.71
CC1=CC=C(C(=O)NCC(C2=CC=CC=C2)[NH+]2CCCC2)C=C1C(=O)[O-]	REAL300004671500	0	50	0.0	-79.34	386.86	10.79	-68.55
O=C([O-])C1=CN=CC(C(=O)NCC(C2=CC=CC=C2)[NH+]2CCCC2)=C1	REAL300004671501	0	46	0.0	-74.54	366.72	8.48	-66.06
CC1=NC=C(C(=O)[O-])C=C1C(=O)NCC(C1=CC=CC=C1)[NH+]1CCCC1	REAL300004671502	0	49	0.0	-62.31	382.71	9.17	-53.14
O=C([O-])C1=NN(CC(=O)NCC(C2=CC=CC=C2)[NH+]2CCCC2)C=C1	REAL300004671503	0	47	0.0	-88.33	377.71	8.45	-79.88
O=C([O-])C1=NN(CCCC(=O)NCC(C2=CC=CC=C2)[NH+]2CCCC2)C=C1	REAL300004671504	0	53	0.0	-90.39	420.81	9.81	-80.58
O=C([O-])[C@@H]1CC[C@@H]1C(=O)NCC(C1=CC=CC=C1)[NH+]1CCCC1	REAL300004671505	0	47	0.0	-63.00	355.23	9.79	-53.21
O=C([O-])CC[C@@H]1CC[C@H](C(=O)NCC(C2=CC=CC=C2)[NH+]2CCCC2)O1	REAL300004671506	0	54	0.0	-79.40	415.19	10.20	-69.20
O=C(CC[C@@H]1C[C@H](C(=O)[O-])CO1)NCC(C1=CC=CC=C1)[NH+]1CCCC1	REAL300004671507	0	54	0.0	-72.25	410.95	9.75	-62.50
O=C([O-])[C@@H]1CC[C@@H]1C(=O)NCC(C1=CC=CC=C1)[NH+]1CCCC1	REAL300004671508	0	47	0.0	-63.00	355.23	9.79	-53.21
O=C([O-])[C@@H]1C[C@@H]1C(=O)NCC(C1=CC=CC=C1)[NH+]1CCCC1	REAL300004671509	0	44	0.0	-73.47	343.02	9.66	-63.81
CC1=C(C(=O)NCC(C2=CC=CC=C2)[NH+]2CCCC2)OC(C(=O)[O-])=C1	REAL300004671510	0	47	0.0	-62.97	375.41	9.34	-53.63
O=C([O-])[C@H]1C2C=CC(CC2)[C@H]1C(=O)NCC(C1=CC=CC=C1)[NH+]1CCCC1	REAL300004671511	0	55	0.0	-41.18	384.89	11.18	-30.00
CCC(C(=O)[O-])C(=O)NCC(C1=CC=CC=C1)[NH+]1CCCC1	REAL300004671512	0	46	0.0	-52.93	356.43	8.71	-44.22
CC(C)C(C(=O)[O-])C(=O)NCC(C1=CC=CC=C1)[NH+]1CCCC1	REAL300004671513	0	49	0.0	-53.15	372.50	9.27	-43.88
O=C([O-])[C@@H]1CCCC[C@@H]1C(=O)NCC(C1=CC=CC=C1)[NH+]1CCCC1	REAL300004671514	0	53	0.0	-67.39	381.20	11.59	-55.80
O=C([O-])C1CCCN(CC(=O)NCC(C2=CC=CC=C2)[NH+]2CCCC2)C1	REAL300004671515	1	55	0.0	-70.62	410.43	8.33	-62.29
O=C([O-])[C@@H]1C[C@H]1C(=O)NCC(C1=CC=CC=C1)[NH+]1CCCC1	REAL300004671516	0	44	0.0	-64.53	344.21	9.46	-55.07
O=C([O-])C1(C(=O)NCC(C2=CC=CC=C2)[NH+]2CCCC2)CC1C1=CC=CC=C1	REAL300004671517	0	54	0.0	-52.81	417.10	11.98	-40.83
O=C([O-])CC1=C(C(=O)NCC(C2=CC=CC=C2)[NH+]2CCCC2)NC2=CC=CC=C21	REAL300004671518	0	54	0.0	-75.19	423.41	11.00	-64.19
O=C([O-])C1=CN(CC(=O)NCC(C2=CC=CC=C2)[NH+]2CCCC2)C2=CC=CC=C12	REAL300004671519	0	54	0.0	-89.03	429.26	12.41	-76.62
O=C([O-])C1CC12CC(C(=O)NCC(C1=CC=CC=C1)[NH+]1CCCC1)C2	REAL300004671520	0	51	0.0	-73.88	392.63	10.61	-63.27
O=C([O-])[C@H]1C[C@@H](C(=O)NCC(C2=CC=CC=C2)[NH+]2CCCC2)C1	REAL300004671521	0	47	0.0	-74.19	363.84	9.30	-64.89
CC(C)[C@@]1(C(=O)[O-])C[C@@H]1C(=O)NCC(C1=CC=CC=C1)[NH+]1CCCC1	REAL300004671522	0	53	0.0	-71.08	404.15	10.68	-60.40
CC1=CC=C(C(=O)[O-])C=C1C(=O)NCC(C1=CC=CC=C1)[NH+]1CCCC1	REAL300004671523	0	50	0.0	-63.59	387.04	11.00	-52.59
CC1(C(=O)[O-])CC(C(=O)NCC(C2=CC=CC=C2)[NH+]2CCCC2)C1	REAL300004671524	0	50	0.0	-65.24	380.33	9.68	-55.56
O=C([O-])C1=C(C(=O)NCC(C2=CC=CC=C2)[NH+]2CCCC2)C=CS1	REAL300004671525	0	44	0.0	-74.11	360.60	10.15	-63.96
O=C([O-])C1=NNC(C(=O)NCC(C2=CC=CC=C2)[NH+]2CCCC2)=C1	REAL300004671526	0	44	0.0	-78.13	355.39	6.70	-71.43
CC1=C(C(=O)[O-])C=NC=C1C(=O)NCC(C1=CC=CC=C1)[NH+]1CCCC1	REAL300004671527	0	49	0.0	-72.28	376.53	9.06	-63.22
CCCC(C(=O)[O-])C(=O)NCC(C1=CC=CC=C1)[NH+]1CCCC1	REAL300004671528	0	49	0.0	-53.19	377.93	9.49	-43.70
CC1=CC(C(=O)[O-])=CC=C1C(=O)NCC(C1=CC=CC=C1)[NH+]1CCCC1	REAL300004671529	0	50	0.0	-74.23	387.34	10.98	-63.25
O=C([O-])C1=CC=C(C(=O)NCC(C2=CC=CC=C2)[NH+]2CCCC2)C(Cl)=C1	REAL300004671530	0	47	0.0	-72.70	384.24	10.79	-61.91
O=C([O-])C1CC2(C1)CC(C(=O)NCC(C1=CC=CC=C1)[NH+]1CCCC1)C2	REAL300004671531	0	54	0.0	-74.56	412.10	11.14	-63.42
COC1=CC(C(=O)[O-])=NC(C(=O)NCC(C2=CC=CC=C2)[NH+]2CCCC2)=C1	REAL300004671532	0	50	0.0	-60.17	399.40	7.87	-52.30
CN1C(C(=O)[O-])=CC=C1C(=O)NCC(C1=CC=CC=C1)[NH+]1CCCC1	REAL300004671533	0	48	0.0	-73.79	374.36	9.52	-64.27
O=C([O-])C1(C(=O)NCC(C2=CC=CC=C2)[NH+]2CCCC2)CC=CC1	REAL300004671534	0	48	0.0	-52.03	367.72	9.82	-42.21
O=C([O-])CCC1=CC=C(C(=O)NCC(C2=CC=CC=C2)[NH+]2CCCC2)C=C1	REAL300004671535	0	53	0.0	-71.96	414.73	11.85	-60.11
CC1=NNC(C(=O)NCC(C2=CC=CC=C2)[NH+]2CCCC2)=C1C(=O)[O-]	REAL300004671536	0	47	0.0	-72.72	367.09	8.10	-64.62
O=C([O-])CC1(CC(=O)NCC(C2=CC=CC=C2)[NH+]2CCCC2)CC1	REAL300004671537	0	50	0.0	-65.02	383.61	10.01	-55.01
O=C([O-])C1C(F)(F)C12CC(C(=O)NCC(C1=CC=CC=C1)[NH+]1CCCC1)C2	REAL300004671538	0	51	0.0	-70.98	405.71	10.78	-60.20
O=C([O-])C1=NC(C(=O)NCC(C2=CC=CC=C2)[NH+]2CCCC2)=CS1	REAL300004671539	0	43	0.0	-59.28	360.91	7.44	-51.84
COC(C(=O)[O-])C(=O)NCC(C1=CC=CC=C1)[NH+]1CCCC1	REAL300004671540	0	44	0.0	-54.90	347.67	7.99	-46.91
C[C@]1(C(=O)NCC(C2=CC=CC=C2)[NH+]2CCCC2)C[C@H]1C(=O)[O-]	REAL300004671541	0	47	0.0	-72.68	359.81	10.33	-62.35
CC1=C(C(=O)NCC(C2=CC=CC=C2)[NH+]2CCCC2)C=C(C(=O)[O-])S1	REAL300004671542	0	47	0.0	-63.86	381.98	10.14	-53.72
CC1=C(C(=O)[O-])C=CC(F)=C1C(=O)NCC(C1=CC=CC=C1)[NH+]1CCCC1	REAL300004671543	0	50	0.0	-64.46	394.84	10.59	-53.87
O=C([O-])C1=C2C=C(C(=O)NCC(C3=CC=CC=C3)[NH+]3CCCC3)SC2=CC=C1	REAL300004671544	0	50	0.0	-78.46	406.42	11.56	-66.90
O=C([O-])C1=NC=CC=C1CCC(=O)NCC(C1=CC=CC=C1)[NH+]1CCCC1	REAL300004671545	0	52	0.0	-67.68	404.04	9.72	-57.96
O=C([O-])C12CC(C(=O)NCC(C3=CC=CC=C3)[NH+]3CCCC3)(C1)OC2	REAL300004671546	0	49	0.0	-66.27	381.57	7.85	-58.42
O=C([O-])C1=CC=C(/C=C/C(=O)NCC(C2=CC=CC=C2)[NH+]2CCCC2)C=C1	REAL300004671547	0	51	0.0	-77.82	406.07	11.47	-66.35
CC1CC1(C(=O)[O-])C(=O)NCC(C1=CC=CC=C1)[NH+]1CCCC1	REAL300004671548	0	47	0.0	-50.07	360.38	9.38	-40.69
O=C([O-])C1(C(=O)NCC(C2=CC=CC=C2)[NH+]2CCCC2)CC2(CCC2)C1	REAL300004671549	0	54	0.0	-50.04	402.83	10.98	-39.06
CN1N=CC(C(=O)[O-])=C1C(=O)NCC(C1=CC=CC=C1)[NH+]1CCCC1	REAL300004671550	0	47	0.0	-76.83	363.92	8.98	-67.85
O=C([O-])C1=CSC2=C1NC(C(=O)NCC(C1=CC=CC=C1)[NH+]1CCCC1)=C2	REAL300004671551	0	48	0.0	-65.47	396.34	9.28	-56.19
O=C([O-])C1=CC2=C(C=C(C(=O)NCC(C3=CC=CC=C3)[NH+]3CCCC3)N2)S1	REAL300004671552	0	48	0.0	-75.51	396.53	9.42	-66.09
O=C([O-])C1=COC2=C1NC(C(=O)NCC(C1=CC=CC=C1)[NH+]1CCCC1)=C2	REAL300004671553	0	48	0.0	-67.08	387.77	8.43	-58.65
CC1=C(C(=O)[O-])C=CC=C1C(=O)NCC(C1=CC=CC=C1)[NH+]1CCCC1	REAL300004671554	0	50	0.0	-78.55	381.03	10.86	-67.69
O=C([O-])C1=CC=C(C=CC(=O)NCC(C2=CC=CC=C2)[NH+]2CCCC2)C=N1	REAL300004671555	0	50	0.0	-79.35	401.85	9.69	-69.66
C=C1CCC1(C(=O)[O-])C(=O)NCC(C1=CC=CC=C1)[NH+]1CCCC1	REAL300004671556	0	48	0.0	-52.44	372.63	9.67	-42.77
O=C([O-])C1=CSC(C(=O)NCC(C2=CC=CC=C2)[NH+]2CCCC2)=C1	REAL300004671557	0	44	0.0	-76.77	364.76	9.29	-67.48
O=C([O-])[C@H]1[C@@H]2CC[C@@H](O2)[C@H]1C(=O)NCC(C1=CC=CC=C1)[NH+]1CCCC1	REAL300004671558	0	52	0.0	-63.92	391.13	8.84	-55.08
O=C([O-])C1=CC=CC2=C(C(=O)NCC(C3=CC=CC=C3)[NH+]3CCCC3)C=CC=C12	REAL300004671559	0	53	0.0	-80.00	406.93	12.36	-67.64
CC(C)[C@]1(C(=O)NCC(C2=CC=CC=C2)[NH+]2CCCC2)C[C@H]1C(=O)[O-]	REAL300004671560	0	53	0.0	-70.57	385.61	12.36	-58.21
CC1=CC(C(=O)[O-])=CC=C1CC(=O)NCC(C1=CC=CC=C1)[NH+]1CCCC1	REAL300004671561	0	53	0.0	-84.05	412.54	11.42	-72.63
O=C([O-])C1=CSC(CC(=O)NCC(C2=CC=CC=C2)[NH+]2CCCC2)=C1	REAL300004671562	0	47	0.0	-80.00	387.46	10.10	-69.90
O=C([O-])C1=CC=C(CC(=O)NCC(C2=CC=CC=C2)[NH+]2CCCC2)C=C1F	REAL300004671563	0	50	0.0	-85.98	400.77	10.98	-75.00
CC1(C)[C@H](C(=O)[O-])[C@@H]1C(=O)NCC(C1=CC=CC=C1)[NH+]1CCCC1	REAL300004671564	0	50	0.0	-59.22	379.30	9.87	-49.35
O=C([O-])C1=C2CCCCC2=C(C(=O)NCC(C2=CC=CC=C2)[NH+]2CCCC2)S1	REAL300004671565	0	54	0.0	-67.85	420.55	11.82	-56.03
O=C([O-])C12CCC(C(=O)NCC(C3=CC=CC=C3)[NH+]3CCCC3)(CC1)CC2	REAL300004671566	0	57	0.0	-75.65	415.32	11.19	-64.46
O=C([O-])C1=CC=C(C(=O)NCC(C2=CC=CS2)[NH+]2CCCC2)C=C1	REAL300004671567	0	44	0.0	-72.97	353.91	8.91	-64.06
O=C([O-])COC1=CC=CC(C(=O)NCC(C2=CC=CS2)[NH+]2CCCC2)=C1	REAL300004671568	0	48	0.0	-82.24	384.94	9.17	-73.07
O=C([O-])C1=CC=CC(C(=O)NCC(C2=CC=CS2)[NH+]2CCCC2)=C1	REAL300004671569	0	44	0.0	-84.76	353.82	8.89	-75.87
O=C([O-])C1=CC=C(C(=O)NCC(C2=CC=CS2)[NH+]2CCCC2)S1	REAL300004671570	0	41	0.0	-61.91	348.10	8.06	-53.85
O=C([O-])C1=CC=CC(C(=O)NCC(C2=CC=CS2)[NH+]2CCCC2)=N1	REAL300004671571	0	43	0.0	-49.17	351.80	7.19	-41.98
O=C([O-])C1=CC=C(CCC(=O)NCC(C2=CC=CS2)[NH+]2CCCC2)C=C1	REAL300004671572	0	50	0.0	-78.08	399.93	10.39	-67.69
O=C([O-])C1=CC(C(=O)NCC(C2=CC=CS2)[NH+]2CCCC2)=CC=N1	REAL300004671573	0	43	0.0	-87.41	350.00	7.14	-80.27
O=C(C=CC1=CC=C(C(=O)[O-])C=C1)NCC(C1=CC=CS1)[NH+]1CCCC1	REAL300004671574	0	48	0.0	-78.32	388.34	10.08	-68.24
O=C([O-])C1=CC(C(=O)NCC(C2=CC=CS2)[NH+]2CCCC2)=CC([N+](=O)[O-])=C1	REAL300004671575	0	46	0.0	-55.10	381.85	9.59	-45.51
O=C([O-])C1=CC(C(=O)NCC(C2=CC=CS2)[NH+]2CCCC2)=CC([N+](=O)[O-])=C1	REAL300004671576	0	46	0.0	-55.10	381.85	9.59	-45.51
O=C([O-])C1=CC=C(C(=O)NCC(C2=CC=CS2)[NH+]2CCCC2)O1	REAL300004671577	0	41	0.0	-53.79	340.35	7.29	-46.50
O=C([O-])C1=CC=CC=C1CCC(=O)NCC(C1=CC=CS1)[NH+]1CCCC1	REAL300004671578	0	50	0.0	-62.01	391.06	10.14	-51.87
O=C([O-])C1=CC(CC(=O)NCC(C2=CC=CS2)[NH+]2CCCC2)=CC=C1	REAL300004671579	0	47	0.0	-84.62	378.47	9.57	-75.05
O=C([O-])C1(C(=O)NCC(C2=CC=CS2)[NH+]2CCCC2)CC1	REAL300004671580	0	41	0.0	-37.74	324.84	7.55	-30.19
O=C([O-])C1(C(=O)NCC(C2=CC=CS2)[NH+]2CCCC2)CC1	REAL300004671581	0	41	0.0	-37.74	324.84	7.55	-30.19
O=C([O-])C1CCCC(C(=O)NCC(C2=CC=CS2)[NH+]2CCCC2)C1	REAL300004671582	0	50	0.0	-84.60	373.28	8.99	-75.61
O=C([O-])C1=CC=C(C(=O)NCC(C2=CC=CS2)[NH+]2CCCC2)C=N1	REAL300004671583	0	43	0.0	-71.64	349.56	7.14	-64.50
O=C([O-])C1=CC=C(C(=O)NCC(C2=CC=CS2)[NH+]2CCCC2)N=C1	REAL300004671584	0	43	0.0	-59.07	351.26	7.16	-51.91
CC(C)(CC(=O)[O-])CC(=O)NCC(C1=CC=CS1)[NH+]1CCCC1	REAL300004671585	0	49	0.0	-72.03	362.97	8.33	-63.70
O=C([O-])C1=CC=C(C(=O)NCC(C2=CC=CS2)[NH+]2CCCC2)C(F)=C1	REAL300004671586	0	44	0.0	-74.37	358.32	8.97	-65.40
O=C([O-])C1=CN=C(C(=O)NCC(C2=CC=CS2)[NH+]2CCCC2)C=N1	REAL300004671587	0	42	0.0	-62.21	346.90	5.31	-56.90
O=C([O-])[C@H]1CC[C@H](C(=O)NCC(C2=CC=CS2)[NH+]2CCCC2)CC1	REAL300004671588	0	50	0.0	-72.06	377.28	9.02	-63.04
O=C([O-])C1CCC(C(=O)NCC(C2=CC=CS2)[NH+]2CCCC2)CC1	REAL300004671589	0	50	0.0	-75.71	372.20	8.96	-66.75
O=C([O-])C1=CC=C(CC(=O)NCC(C2=CC=CS2)[NH+]2CCCC2)C=C1	REAL300004671590	0	47	0.0	-87.54	378.52	9.58	-77.96
O=C([O-])C1=CN(CC(=O)NCC(C2=CC=CS2)[NH+]2CCCC2)N=N1	REAL300004671591	0	43	0.0	-83.17	366.77	6.04	-77.13
CC1=NC(C(=O)NCC(C2=CC=CS2)[NH+]2CCCC2)=CC=C1C(=O)[O-]	REAL300004671592	0	46	0.0	-59.52	367.77	7.69	-51.83
O=C([O-])C1=CC=C(C(=O)NCC(C2=CC=CS2)[NH+]2CCCC2)C=C1	REAL300004671593	0	44	0.0	-72.97	353.91	8.91	-64.06
O=C([O-])[C@@H]1CC[C@H](C(=O)NCC(C2=CC=CS2)[NH+]2CCCC2)C1	REAL300004671594	0	47	0.0	-73.95	371.85	8.98	-64.97
O=C([O-])CC1=CC=CC(C(=O)NCC(C2=CC=CS2)[NH+]2CCCC2)=C1	REAL300004671595	0	47	0.0	-77.45	376.04	9.65	-67.80
O=C([O-])CC1=C(C(=O)NCC(C2=CC=CS2)[NH+]2CCCC2)C=CO1	REAL300004671596	0	44	0.0	-73.53	356.12	7.83	-65.70
CC1=COC(CC(=O)[O-])=C1C(=O)NCC(C1=CC=CS1)[NH+]1CCCC1	REAL300004671597	0	47	0.0	-70.93	382.97	8.46	-62.47
O=C([O-])C1=CC=NC(C(=O)NCC(C2=CC=CS2)[NH+]2CCCC2)=C1	REAL300004671598	0	43	0.0	-68.55	351.40	7.18	-61.37
O=C([O-])C12CC(C(=O)NCC(C3=CC=CS3)[NH+]3CCCC3)(C1)C2	REAL300004671599	0	45	0.0	-69.40	357.34	8.47	-60.93
O=C([O-])C1(C(=O)NCC(C2=CC=CS2)[NH+]2CCCC2)CCC1	REAL300004671600	0	44	0.0	-45.91	340.66	7.87	-38.04
CC(C)(C(=O)[O-])C(=O)NCC(C1=CC=CS1)[NH+]1CCCC1	REAL300004671601	0	43	0.0	-73.45	333.57	8.16	-65.29
O=C([O-])C1CCC(CC(=O)NCC(C2=CC=CS2)[NH+]2CCCC2)CC1	REAL300004671602	0	53	0.0	-80.72	398.71	9.83	-70.89
O=C([O-])C12CCC(C(=O)NCC(C3=CC=CS3)[NH+]3CCCC3)(CC1)C2	REAL300004671603	0	51	0.0	-83.12	387.64	9.30	-73.82
O=C([O-])C12CCC(C(=O)NCC(C3=CC=CS3)[NH+]3CCCC3)(CC1)CC2	REAL300004671604	0	54	0.0	-75.76	397.47	9.80	-65.96
CC(C)(CC(=O)[O-])CC(=O)NCC(C1=CC=CS1)[NH+]1CCCC1	REAL300004671605	0	49	0.0	-72.03	362.97	8.33	-63.70
O=C([O-])CCCC(=O)NCC(C1=CC=CS1)[NH+]1CCCC1	REAL300004671606	0	43	0.0	-74.70	340.62	7.50	-67.20
CC(CC(=O)[O-])CC(=O)NCC(C1=CC=CS1)[NH+]1CCCC1	REAL300004671607	0	46	0.0	-73.59	353.22	7.95	-65.64
O=C([O-])C1=C2N=CC=C(C(=O)NCC(C3=CC=CS3)[NH+]3CCCC3)N2N=C1	REAL300004671608	0	46	0.0	-66.49	375.67	8.20	-58.29
O=C([O-])CC1=C(C(=O)NCC(C2=CC=CS2)[NH+]2CCCC2)NC2=CC=CC=C21	REAL300004671609	0	51	0.0	-79.48	405.84	9.62	-69.86
O=C([O-])C1=CC(C(=O)NCC(C2=CC=CS2)[NH+]2CCCC2)=NO1	REAL300004671610	0	40	0.0	-57.40	334.55	6.48	-50.92
O=C([O-])C1(C(=O)NCC(C2=CC=CS2)[NH+]2CCCC2)CCCC1	REAL300004671611	0	47	0.0	-43.96	355.49	8.54	-35.42
CC1=C(C(=O)NCC(C2=CC=CS2)[NH+]2CCCC2)C=C(C(=O)[O-])O1	REAL300004671612	0	44	0.0	-60.79	356.99	8.04	-52.75
CC1=C(C(=O)[O-])OC(C(=O)NCC(C2=CC=CS2)[NH+]2CCCC2)=C1	REAL300004671613	0	44	0.0	-53.71	358.27	7.87	-45.84
O=C([O-])C1=CN(CC(=O)NCC(C2=CC=CS2)[NH+]2CCCC2)N=C1	REAL300004671614	0	44	0.0	-79.30	371.70	7.53	-71.77
O=C([O-])C=CC1=CC=C(C(=O)NCC(C2=CC=CS2)[NH+]2CCCC2)O1	REAL300004671615	0	45	0.0	-59.69	373.36	8.48	-51.21
O=C([O-])C1(C(=O)NCC(C2=CC=CS2)[NH+]2CCCC2)CC2(CCC2)C1	REAL300004671616	0	51	0.0	-44.99	384.81	9.62	-35.37
O=C([O-])COC1=CC=C(C(=O)NCC(C2=CC=CS2)[NH+]2CCCC2)C=C1	REAL300004671617	0	48	0.0	-73.71	384.92	9.19	-64.52
O=C([O-])CSCCC(=O)NCC(C1=CC=CS1)[NH+]1CCCC1	REAL300004671618	0	44	0.0	-70.27	363.65	8.09	-62.18
O=C([O-])C1=CC=C(C(=O)NCC(C2=CC=CS2)[NH+]2CCCC2)N=C1	REAL300004671619	0	43	0.0	-59.07	351.26	7.16	-51.91
O=C([O-])COCC(=O)NCC(C1=CC=CS1)[NH+]1CCCC1	REAL300004671620	0	41	0.0	-76.40	332.75	6.75	-69.65
CN1N=C(C(=O)[O-])C=C1C(=O)NCC(C1=CC=CS1)[NH+]1CCCC1	REAL300004671621	0	44	0.0	-66.68	354.97	6.48	-60.20
C[C@@H]1C[C@H](C(=O)NCC(C2=CC=CS2)[NH+]2CCCC2)O[C@H]1C(=O)[O-]	REAL300004671622	0	48	0.0	-77.17	376.16	8.41	-68.76
CC(C)(CCC(=O)[O-])C(=O)NCC(C1=CC=CS1)[NH+]1CCCC1	REAL300004671623	0	49	0.0	-77.84	371.78	8.46	-69.38
O=C([O-])CC1=CC=C(C(=O)NCC(C2=CC=CS2)[NH+]2CCCC2)C=C1	REAL300004671624	0	47	0.0	-68.97	376.09	9.68	-59.29
O=C([O-])C=CC1=CC=C(C(=O)NCC(C2=CC=CS2)[NH+]2CCCC2)C=C1	REAL300004671625	0	48	0.0	-75.44	385.99	10.19	-65.25
O=C(C=CC1=CC(C(=O)[O-])=CO1)NCC(C1=CC=CS1)[NH+]1CCCC1	REAL300004671626	0	45	0.0	-73.75	372.98	8.34	-65.41
O=C([O-])CCC1=CC=CC=C1C(=O)NCC(C1=CC=CS1)[NH+]1CCCC1	REAL300004671627	0	50	0.0	-79.72	388.36	10.38	-69.34
O=C([O-])C1=C(COCC(=O)NCC(C2=CC=CS2)[NH+]2CCCC2)OC=N1	REAL300004671628	0	47	0.0	-82.54	386.60	4.64	-77.90
O=C(C=CC1=CC=C(C(=O)[O-])O1)NCC(C1=CC=CS1)[NH+]1CCCC1	REAL300004671629	0	45	0.0	-66.07	374.51	8.71	-57.36
O=C([O-])[C@@H]1CC[C@H](C(=O)NCC(C2=CC=CS2)[NH+]2CCCC2)C1	REAL300004671630	0	47	0.0	-73.95	371.85	8.98	-64.97
CC1=CC=C(C(=O)NCC(C2=CC=CS2)[NH+]2CCCC2)C=C1C(=O)[O-]	REAL300004671631	0	47	0.0	-83.83	368.03	9.27	-74.56
O=C([O-])C1=CN=CC(C(=O)NCC(C2=CC=CS2)[NH+]2CCCC2)=C1	REAL300004671632	0	43	0.0	-75.91	349.02	7.10	-68.81
CC1=NC=C(C(=O)[O-])C=C1C(=O)NCC(C1=CC=CS1)[NH+]1CCCC1	REAL300004671633	0	46	0.0	-53.66	363.16	7.68	-45.98
O=C([O-])C1=NN(CC(=O)NCC(C2=CC=CS2)[NH+]2CCCC2)C=C1	REAL300004671634	0	44	0.0	-87.48	371.03	7.55	-79.93
O=C([O-])C1=NN(CCCC(=O)NCC(C2=CC=CS2)[NH+]2CCCC2)C=C1	REAL300004671635	0	50	0.0	-93.89	403.50	8.44	-85.45
O=C([O-])[C@@H]1CC[C@@H]1C(=O)NCC(C1=CC=CS1)[NH+]1CCCC1	REAL300004671636	0	44	0.0	-77.00	340.41	8.90	-68.10
O=C([O-])CC[C@@H]1CC[C@H](C(=O)NCC(C2=CC=CS2)[NH+]2CCCC2)O1	REAL300004671637	0	51	0.0	-77.22	407.43	9.29	-67.93
O=C(CC[C@@H]1C[C@H](C(=O)[O-])CO1)NCC(C1=CC=CS1)[NH+]1CCCC1	REAL300004671638	0	51	0.0	-74.19	396.73	7.71	-66.48
O=C([O-])[C@@H]1CC[C@@H]1C(=O)NCC(C1=CC=CS1)[NH+]1CCCC1	REAL300004671639	0	44	0.0	-77.00	340.41	8.90	-68.10
O=C([O-])[C@@H]1C[C@@H]1C(=O)NCC(C1=CC=CS1)[NH+]1CCCC1	REAL300004671640	0	41	0.0	-59.03	339.76	7.85	-51.18
CC1=C(C(=O)NCC(C2=CC=CS2)[NH+]2CCCC2)OC(C(=O)[O-])=C1	REAL300004671641	0	44	0.0	-53.83	357.92	8.00	-45.83
O=C([O-])[C@H]1C2C=CC(CC2)[C@H]1C(=O)NCC(C1=CC=CS1)[NH+]1CCCC1	REAL300004671642	0	52	0.0	-56.12	381.56	10.98	-45.14
CCC(C(=O)[O-])C(=O)NCC(C1=CC=CS1)[NH+]1CCCC1	REAL300004671643	0	43	0.0	-45.78	333.42	7.43	-38.35
CC(C)C(C(=O)[O-])C(=O)NCC(C1=CC=CS1)[NH+]1CCCC1	REAL300004671644	0	46	0.0	-45.50	355.77	7.85	-37.65
O=C([O-])[C@@H]1CCCC[C@@H]1C(=O)NCC(C1=CC=CS1)[NH+]1CCCC1	REAL300004671645	0	50	0.0	-70.25	378.31	10.15	-60.10
O=C([O-])C1CCCN(CC(=O)NCC(C2=CC=CS2)[NH+]2CCCC2)C1	REAL300004671646	1	52	0.0	-69.78	392.87	6.96	-62.82
O=C([O-])[C@@H]1C[C@H]1C(=O)NCC(C1=CC=CS1)[NH+]1CCCC1	REAL300004671647	0	41	0.0	-66.42	330.28	7.43	-58.99
O=C([O-])C1(C(=O)NCC(C2=CC=CS2)[NH+]2CCCC2)CC1C1=CC=CC=C1	REAL300004671648	0	51	0.0	-36.30	393.83	10.73	-25.57
O=C([O-])CC1=C(C(=O)NCC(C2=CC=CS2)[NH+]2CCCC2)NC2=CC=CC=C21	REAL300004671649	0	51	0.0	-79.48	405.84	9.62	-69.86
O=C([O-])C1=CN(CC(=O)NCC(C2=CC=CS2)[NH+]2CCCC2)C2=CC=CC=C12	REAL300004671650	0	51	0.0	-96.34	411.92	11.03	-85.31
O=C([O-])C1CC12CC(C(=O)NCC(C1=CC=CS1)[NH+]1CCCC1)C2	REAL300004671651	0	48	0.0	-80.77	371.63	10.08	-70.69
O=C([O-])[C@H]1C[C@@H](C(=O)NCC(C2=CC=CS2)[NH+]2CCCC2)C1	REAL300004671652	0	44	0.0	-75.06	345.47	7.90	-67.16
CC(C)[C@@]1(C(=O)[O-])C[C@@H]1C(=O)NCC(C1=CC=CS1)[NH+]1CCCC1	REAL300004671653	0	50	0.0	-71.99	395.81	10.56	-61.43
CC1=CC=C(C(=O)[O-])C=C1C(=O)NCC(C1=CC=CS1)[NH+]1CCCC1	REAL300004671654	0	47	0.0	-54.18	368.32	9.43	-44.75
CC1(C(=O)[O-])CC(C(=O)NCC(C2=CC=CS2)[NH+]2CCCC2)C1	REAL300004671655	0	47	0.0	-61.40	363.07	8.31	-53.09
O=C([O-])C1=C(C(=O)NCC(C2=CC=CS2)[NH+]2CCCC2)C=CS1	REAL300004671656	0	41	0.0	-77.35	339.48	8.77	-68.58
O=C([O-])C1=NNC(C(=O)NCC(C2=CC=CS2)[NH+]2CCCC2)=C1	REAL300004671657	0	41	0.0	-76.88	337.78	5.32	-71.56
CC1=C(C(=O)[O-])C=NC=C1C(=O)NCC(C1=CC=CS1)[NH+]1CCCC1	REAL300004671658	0	46	0.0	-73.61	359.49	7.65	-65.96
CCCC(C(=O)[O-])C(=O)NCC(C1=CC=CS1)[NH+]1CCCC1	REAL300004671659	0	46	0.0	-48.85	360.10	8.11	-40.74
CC1=CC(C(=O)[O-])=CC=C1C(=O)NCC(C1=CC=CS1)[NH+]1CCCC1	REAL300004671660	0	47	0.0	-73.03	370.01	9.58	-63.45
O=C([O-])C1=CC=C(C(=O)NCC(C2=CC=CS2)[NH+]2CCCC2)C(Cl)=C1	REAL300004671661	0	44	0.0	-72.62	366.28	9.40	-63.22
O=C([O-])C1CC2(C1)CC(C(=O)NCC(C1=CC=CS1)[NH+]1CCCC1)C2	REAL300004671662	0	51	0.0	-72.90	405.03	10.23	-62.67
COC1=CC(C(=O)[O-])=NC(C(=O)NCC(C2=CC=CS2)[NH+]2CCCC2)=C1	REAL300004671663	0	47	0.0	-48.02	381.65	6.48	-41.54
CN1C(C(=O)[O-])=CC=C1C(=O)NCC(C1=CC=CS1)[NH+]1CCCC1	REAL300004671664	0	45	0.0	-62.18	354.86	8.22	-53.96
O=C([O-])C1(C(=O)NCC(C2=CC=CS2)[NH+]2CCCC2)CC=CC1	REAL300004671665	0	45	0.0	-40.80	348.12	8.38	-32.42
O=C([O-])CCC1=CC=C(C(=O)NCC(C2=CC=CS2)[NH+]2CCCC2)C=C1	REAL300004671666	0	50	0.0	-73.04	397.49	10.48	-62.56
CC1=NNC(C(=O)NCC(C2=CC=CS2)[NH+]2CCCC2)=C1C(=O)[O-]	REAL300004671667	0	44	0.0	-73.81	349.40	6.72	-67.09
O=C([O-])CC1(CC(=O)NCC(C2=CC=CS2)[NH+]2CCCC2)CC1	REAL300004671668	0	47	0.0	-59.77	363.81	8.46	-51.31
O=C([O-])C1C(F)(F)C12CC(C(=O)NCC(C1=CC=CS1)[NH+]1CCCC1)C2	REAL300004671669	0	48	0.0	-72.92	387.98	9.40	-63.52
O=C([O-])C1=NC(C(=O)NCC(C2=CC=CS2)[NH+]2CCCC2)=CS1	REAL300004671670	0	40	0.0	-48.54	343.36	6.06	-42.48
COC(C(=O)[O-])C(=O)NCC(C1=CC=CS1)[NH+]1CCCC1	REAL300004671671	0	41	0.0	-47.69	330.61	6.59	-41.10
C[C@]1(C(=O)NCC(C2=CC=CS2)[NH+]2CCCC2)C[C@H]1C(=O)[O-]	REAL300004671672	0	44	0.0	-78.82	343.04	8.87	-69.95
CC1=C(C(=O)NCC(C2=CC=CS2)[NH+]2CCCC2)C=C(C(=O)[O-])S1	REAL300004671673	0	44	0.0	-56.22	363.06	8.73	-47.49
CC1=C(C(=O)[O-])C=CC(F)=C1C(=O)NCC(C1=CC=CS1)[NH+]1CCCC1	REAL300004671674	0	47	0.0	-60.14	380.06	9.21	-50.93
O=C([O-])C1=NC=CC=C1CCC(=O)NCC(C1=CC=CS1)[NH+]1CCCC1	REAL300004671675	0	49	0.0	-72.02	386.23	8.27	-63.75
O=C([O-])C12CC(C(=O)NCC(C3=CC=CS3)[NH+]3CCCC3)(C1)OC2	REAL300004671676	0	46	0.0	-63.43	363.54	6.51	-56.92
O=C(/C=C/C1=CC=C(C(=O)[O-])C=C1)NCC(C1=CC=CS1)[NH+]1CCCC1	REAL300004671677	0	48	0.0	-78.30	388.37	10.09	-68.21
CC1CC1(C(=O)[O-])C(=O)NCC(C1=CC=CS1)[NH+]1CCCC1	REAL300004671678	0	44	0.0	-37.42	340.39	8.17	-29.25
O=C([O-])C1(C(=O)NCC(C2=CC=CS2)[NH+]2CCCC2)CC2(CCC2)C1	REAL300004671679	0	51	0.0	-44.99	384.81	9.62	-35.37
CN1N=CC(C(=O)[O-])=C1C(=O)NCC(C1=CC=CS1)[NH+]1CCCC1	REAL300004671680	0	44	0.0	-65.65	360.28	6.43	-59.22
O=C([O-])C1=CSC2=C1NC(C(=O)NCC(C1=CC=CS1)[NH+]1CCCC1)=C2	REAL300004671681	0	45	0.0	-57.62	378.97	7.90	-49.72
O=C([O-])C1=CC2=C(C=C(C(=O)NCC(C3=CC=CS3)[NH+]3CCCC3)N2)S1	REAL300004671682	0	45	0.0	-74.48	379.05	8.06	-66.42
O=C([O-])C1=COC2=C1NC(C(=O)NCC(C1=CC=CS1)[NH+]1CCCC1)=C2	REAL300004671683	0	45	0.0	-60.12	370.21	7.06	-53.06
CC1=C(C(=O)[O-])C=CC=C1C(=O)NCC(C1=CC=CS1)[NH+]1CCCC1	REAL300004671684	0	47	0.0	-81.87	362.17	9.35	-72.52
O=C(C=CC1=CC=C(C(=O)[O-])N=C1)NCC(C1=CC=CS1)[NH+]1CCCC1	REAL300004671685	0	47	0.0	-78.80	384.20	8.31	-70.49
C=C1CCC1(C(=O)[O-])C(=O)NCC(C1=CC=CS1)[NH+]1CCCC1	REAL300004671686	0	45	0.0	-42.07	354.10	8.37	-33.70
O=C([O-])C1=CSC(C(=O)NCC(C2=CC=CS2)[NH+]2CCCC2)=C1	REAL300004671687	0	41	0.0	-77.06	347.07	7.90	-69.16
O=C([O-])[C@H]1[C@@H]2CC[C@@H](O2)[C@H]1C(=O)NCC(C1=CC=CS1)[NH+]1CCCC1	REAL300004671688	0	49	0.0	-56.62	385.28	7.64	-48.98
O=C([O-])C1=CC=CC2=C(C(=O)NCC(C3=CC=CS3)[NH+]3CCCC3)C=CC=C12	REAL300004671689	0	50	0.0	-81.75	388.24	10.83	-70.92
CC(C)[C@]1(C(=O)NCC(C2=CC=CS2)[NH+]2CCCC2)C[C@H]1C(=O)[O-]	REAL300004671690	0	50	0.0	-52.39	381.73	8.99	-43.40
CC1=CC(C(=O)[O-])=CC=C1CC(=O)NCC(C1=CC=CS1)[NH+]1CCCC1	REAL300004671691	0	50	0.0	-89.29	395.29	10.05	-79.24
O=C([O-])C1=CSC(CC(=O)NCC(C2=CC=CS2)[NH+]2CCCC2)=C1	REAL300004671692	0	44	0.0	-82.05	370.12	8.72	-73.33
O=C([O-])C1=CC=C(CC(=O)NCC(C2=CC=CS2)[NH+]2CCCC2)C=C1F	REAL300004671693	0	47	0.0	-91.16	383.01	9.60	-81.56
CC1(C)[C@H](C(=O)[O-])[C@@H]1C(=O)NCC(C1=CC=CS1)[NH+]1CCCC1	REAL300004671694	0	47	0.0	-58.70	360.70	8.40	-50.30
O=C([O-])C12CCC(C(=O)NCC(C3=CC=CS3)[NH+]3CCCC3)(CC1)CC2	REAL300004671695	0	54	0.0	-75.76	397.47	9.80	-65.96
CC(C)C[NH+]1CCN(C(=O)C2=CC=CC(OCC(=O)[O-])=C2)CC1	REAL300004671696	0	47	0.0	-81.75	357.28	9.12	-72.63
CC(C)C[NH+]1CCN(C(=O)C2=CC=CC=C2SC(C)C(=O)[O-])CC1	REAL300004671697	0	50	0.0	-70.27	386.36	10.76	-59.51
CCOC1=CC(C(=O)N2CC[NH+](CC(C)C)CC2)=CC=C1OCC(=O)[O-]	REAL300004671698	0	54	0.0	-79.95	409.71	9.86	-70.09
CC(C)C[NH+]1CCN(C(=O)CCC2=CC=C(C(=O)[O-])C=C2)CC1	REAL300004671699	0	49	0.0	-79.55	374.48	10.80	-68.75
CC(C)C[NH+]1CCN(C(=O)C=CC2=CC=C(C(=O)[O-])C=C2)CC1	REAL300004671700	0	47	0.0	-80.47	361.48	10.43	-70.04
CC(C)C[NH+]1CCN(C(=O)CNS(=O)(=O)C2=CC=C(C(=O)[O-])C=C2)CC1	REAL300004671701	0	51	0.0	-79.12	407.14	5.64	-73.48
CC(C)C[NH+]1CCN(C(=O)C2=CC(C(=O)[O-])=CC([N+](=O)[O-])=C2)CC1	REAL300004671702	0	45	0.0	-60.54	354.32	9.54	-51.00
CC(C)C[NH+]1CCN(C(=O)C2=CC(C(=O)[O-])=CC([N+](=O)[O-])=C2)CC1	REAL300004671703	0	45	0.0	-60.54	354.32	9.54	-51.00
CC1=C(C(=O)[O-])C=NN1C1=CC=C(C(=O)N2CC[NH+](CC(C)C)CC2)C=C1	REAL300004671704	0	53	0.0	-81.83	400.91	10.40	-71.43
CC(C)C[NH+]1CCN(C(=O)C2=CC(C(=O)[O-])=NN2C2=CC=CC=C2)CC1	REAL300004671705	0	50	0.0	-72.18	382.56	10.01	-62.17
CC(C)C[NH+]1CCN(C(=O)CCC2=CC=CC=C2C(=O)[O-])CC1	REAL300004671706	0	49	0.0	-66.43	366.03	10.55	-55.88
CC1=CC(C(=O)N2CC[NH+](CC(C)C)CC2)=CC(C)=C1OCC(=O)[O-]	REAL300004671707	0	53	0.0	-78.01	401.05	10.67	-67.34
CC(C)C[NH+]1CCN(C(=O)CC2=CC=CC(C(=O)[O-])=C2)CC1	REAL300004671708	0	46	0.0	-86.54	352.76	9.95	-76.59
CC(C)C[NH+]1CCN(C(=O)C2=CC=C(C(=O)[O-])C=C2F)CC1	REAL300004671709	0	43	0.0	-72.94	334.04	8.96	-63.98
CC(C)C[NH+]1CCN(C(=O)CC2=CC=C(C(=O)[O-])C=C2)CC1	REAL300004671710	0	46	0.0	-88.49	352.76	9.96	-78.53
CC1=NC(C(=O)N2CC[NH+](CC(C)C)CC2)=CC=C1C(=O)[O-]	REAL300004671711	0	45	0.0	-63.62	339.13	8.45	-55.17
CC(C)C[NH+]1CCN(C(=O)C2=CC(Br)=CC(C(=O)[O-])=C2)CC1	REAL300004671712	0	43	0.0	-60.86	349.68	9.52	-51.34
CC(C)C[NH+]1CCN(C(=O)C2=CC=CC(CC(=O)[O-])=C2)CC1	REAL300004671713	0	46	0.0	-80.36	348.14	9.61	-70.75
CC(C)C[NH+]1CCN(C(=O)C2=CC=CC=C2C2=CC=CC=C2C(=O)[O-])CC1	REAL300004671714	0	53	0.0	-78.70	392.39	12.93	-65.77
CC1=COC(CC(=O)[O-])=C1C(=O)N1CC[NH+](CC(C)C)CC1	REAL300004671715	0	46	0.0	-46.67	348.67	8.45	-38.22
CC(C)C[NH+]1CCN(C(=O)CC2CCC(C(=O)[O-])CC2)CC1	REAL300004671716	0	52	0.0	-82.37	371.89	10.22	-72.15
CC(C)C[NH+]1CCN(C(=O)C23CCC(C(=O)[O-])(CC2)C3)CC1	REAL300004671717	0	50	0.0	-85.92	354.39	9.33	-76.59
CC(C)C[NH+]1CCN(C(=O)C23CCC(C(=O)[O-])(CC2)CC3)CC1	REAL300004671718	0	53	0.0	-78.63	362.63	9.53	-69.10
CC(C)C[NH+]1CCN(C(=O)C2=CC=NC3=C(C(=O)[O-])C=NN32)CC1	REAL300004671719	0	45	0.0	-86.80	356.27	7.92	-78.88
CC(C)C[NH+]1CCN(C(=O)C2=C(CC(=O)[O-])C3=CC=CC=C3N2)CC1	REAL300004671720	0	50	0.0	-72.71	379.37	10.09	-62.62
CC(C)C[NH+]1CCN(C(=O)CC2CCCC3=CC=C(C(=O)[O-])C=C32)CC1	REAL300004671721	0	56	0.0	-72.88	407.15	12.15	-60.73
CC(C)C[NH+]1CCN(C(=O)C2=CC=C(C=CC(=O)[O-])O2)CC1	REAL300004671722	0	44	0.0	-64.77	344.88	8.88	-55.89
CC(C)C[NH+]1CCN(C(=O)C2(C(=O)[O-])CC3(CCC3)C2)CC1	REAL300004671723	0	50	0.0	-51.67	353.69	9.52	-42.15
CC(C)C[NH+]1CCN(C(=O)C2=CC=C(OCC(=O)[O-])C=C2)CC1	REAL300004671724	0	47	0.0	-76.31	356.46	9.15	-67.16
CC(C)C[NH+]1CCN(C(=O)C2CC(C(=O)[O-])=NN2C2=CC=CC=C2)CC1	REAL300004671725	0	52	0.0	-86.90	395.52	9.78	-77.12
CC(C)C[NH+]1CCN(C(=O)C2=CC=C(CC(=O)[O-])C=C2)CC1	REAL300004671726	0	46	0.0	-70.80	347.61	9.62	-61.18
CC(C)C[NH+]1CCN(C(=O)C2=CC=C(C=CC(=O)[O-])C=C2)CC1	REAL300004671727	0	47	0.0	-78.11	357.50	10.14	-67.97
CC(C)C[NH+]1CCN(C(=O)C=CC2=CC(C(=O)[O-])=CO2)CC1	REAL300004671728	0	44	0.0	-76.42	345.90	8.71	-67.71
CC(C)C[NH+]1CCN(C(=O)C2=CC=CC=C2CCC(=O)[O-])CC1	REAL300004671729	0	49	0.0	-71.66	366.94	10.35	-61.31
CC(C)C[NH+]1CCN(C(=O)COCC2=C(C(=O)[O-])N=CO2)CC1	REAL300004671730	0	46	0.0	-83.42	361.18	5.08	-78.34
CC(C)C[NH+]1CCN(C(=O)C=CC2=CC=C(C(=O)[O-])O2)CC1	REAL300004671731	0	44	0.0	-68.69	347.47	9.06	-59.63
CC1=CC=C(C(=O)N2CC[NH+](CC(C)C)CC2)C=C1C(=O)[O-]	REAL300004671732	0	46	0.0	-82.07	343.45	9.44	-72.63
CC1=NC=C(C(=O)[O-])C=C1C(=O)N1CC[NH+](CC(C)C)CC1	REAL300004671733	0	45	0.0	-63.20	341.21	7.71	-55.49
CC(C)C[NH+]1CCN(C(=O)CCCN2C=CC(C(=O)[O-])=N2)CC1	REAL300004671734	0	49	0.0	-97.74	378.09	8.85	-88.89
CC(C)C[NH+]1CCN(C(=O)[C@H]2CC[C@@H](CCC(=O)[O-])O2)CC1	REAL300004671735	0	50	0.0	-85.40	368.37	9.02	-76.38
CC(C)C[NH+]1CCN(C(=O)CC[C@@H]2C[C@H](C(=O)[O-])CO2)CC1	REAL300004671736	0	50	0.0	-75.33	370.26	8.10	-67.23
CC(C)C[NH+]1CCN(C(=O)[C@@H]2C3C=CC(CC3)[C@@H]2C(=O)[O-])CC1	REAL300004671737	0	51	0.0	-72.60	350.63	10.56	-62.04
CC(C)CN1CCN(C(=O)C[N@@H+]2CCCC(C(=O)[O-])C2)CC1	REAL300004671738	1	51	0.0	-46.19	370.86	7.57	-38.62
CC(C)CN1CCN(C(=O)C[N@H+]2CCCC(C(=O)[O-])C2)CC1	REAL300004671738	1	51	0.0	-42.92	362.58	7.08	-35.84
CC(C)C[NH+]1CCN(C(=O)C2(C(=O)[O-])CC2C2=CC=CC=C2)CC1	REAL300004671739	0	50	0.0	-57.06	367.92	10.76	-46.30
CC(C)C[NH+]1CCN(C(=O)C2=C(CC(=O)[O-])C3=CC=CC=C3N2)CC1	REAL300004671740	0	50	0.0	-72.71	379.37	10.09	-62.62
CC(C)C[NH+]1CCN(C(=O)CN2C=C(C(=O)[O-])C3=CC=CC=C32)CC1	REAL300004671741	0	50	0.0	-96.50	386.08	11.33	-85.17
CC1=CC=C(C(=O)[O-])C=C1C(=O)N1CC[NH+](CC(C)C)CC1	REAL300004671742	0	46	0.0	-65.55	346.18	9.52	-56.03
CC1=C(C(=O)[O-])C=NC=C1C(=O)N1CC[NH+](CC(C)C)CC1	REAL300004671743	0	45	0.0	-71.98	335.93	7.54	-64.44
CC1=CC(C(=O)[O-])=CC=C1C(=O)N1CC[NH+](CC(C)C)CC1	REAL300004671744	0	46	0.0	-73.59	345.96	9.55	-64.04
CC(C)C[NH+]1CCN(C(=O)C2=CC=C(C(=O)[O-])C=C2Cl)CC1	REAL300004671745	0	43	0.0	-71.45	343.27	9.39	-62.06
CC(C)C[NH+]1CCN(C(=O)C2CC3(CC(C(=O)[O-])C3)C2)CC1	REAL300004671746	0	50	0.0	-78.62	368.00	10.04	-68.58
COC1=CC(C(=O)[O-])=NC(C(=O)N2CC[NH+](CC(C)C)CC2)=C1	REAL300004671747	0	46	0.0	-53.34	353.08	7.30	-46.04
CC(C)C[NH+]1CCN(C(=O)C2=CC=C(CCC(=O)[O-])C=C2)CC1	REAL300004671748	0	49	0.0	-75.70	369.00	10.43	-65.27
CC(C)C[NH+]1CCN(C(=O)C2CC3(C2)C(C(=O)[O-])C3(F)F)CC1	REAL300004671749	0	47	0.0	-64.77	360.45	9.67	-55.10
CC1=C(C(=O)N2CC[NH+](CC(C)C)CC2)C=C(C(=O)[O-])S1	REAL300004671750	0	43	0.0	-62.64	334.67	8.69	-53.95
CC(C)C[NH+]1CCN(C(=O)C2=CC3=C(SC(C(=O)[O-])=C3)S2)CC1	REAL300004671751	1	43	0.0	-77.30	355.99	9.47	-67.83
COC1=CC(C(=O)[O-])=C(Cl)C(C(=O)N2CC[NH+](CC(C)C)CC2)=C1	REAL300004671752	0	47	0.0	-73.30	369.02	8.63	-64.67
CC1=C(C(=O)[O-])C=CC(F)=C1C(=O)N1CC[NH+](CC(C)C)CC1	REAL300004671753	0	46	0.0	-64.58	356.37	9.65	-54.93
CC(C)C[NH+]1CCN(C(=O)C2=CC3=C(C(=O)[O-])C=CC=C3S2)CC1	REAL300004671754	1	46	0.0	-81.68	361.31	10.17	-71.51
CC(C)C[NH+]1CCN(C(=O)CCC2=CC=CN=C2C(=O)[O-])CC1	REAL300004671755	0	48	0.0	-68.97	361.01	8.74	-60.23
CC(C)C[NH+]1CCN(C(=O)/C=C/C2=CC=C(C(=O)[O-])C=C2)CC1	REAL300004671756	0	47	0.0	-80.22	361.63	10.42	-69.80
CC(C)C[NH+]1CCN(C(=O)C2(C(=O)[O-])CC3(CCC3)C2)CC1	REAL300004671757	0	50	0.0	-51.67	353.69	9.52	-42.15
CC(C)C[NH+]1CCN(C(=O)C2=CC3=C(N2)C(C(=O)[O-])=CS3)CC1	REAL300004671758	0	44	0.0	-64.22	350.13	8.46	-55.76
CC(C)C[NH+]1CCN(C(=O)C2=CC3=C(C=C(C(=O)[O-])S3)N2)CC1	REAL300004671759	0	44	0.0	-77.25	350.31	8.57	-68.68
CC(C)C[NH+]1CCN(C(=O)C2=CC3=C(N2)C(C(=O)[O-])=CO3)CC1	REAL300004671760	0	44	0.0	-66.06	341.43	7.59	-58.47
CC1=C(C(=O)[O-])C=CC=C1C(=O)N1CC[NH+](CC(C)C)CC1	REAL300004671761	0	46	0.0	-77.92	340.49	9.39	-68.53
CC(C)C[NH+]1CCN(C(=O)C=CC2=CC=C(C(=O)[O-])N=C2)CC1	REAL300004671762	0	46	0.0	-80.80	357.22	8.68	-72.12
CC(C)C[NH+]1CCN(C(=O)[C@@H]2[C@H]3CC[C@H](O3)[C@@H]2C(=O)[O-])CC1	REAL300004671763	0	48	0.0	-67.64	346.79	7.47	-60.17
CC(C)C[NH+]1CCN(C(=O)C2=CC=CC3=C(C(=O)[O-])C=CC=C23)CC1	REAL300004671764	0	49	0.0	-78.63	367.50	11.03	-67.60
CC1=CC(C(=O)[O-])=CC=C1CC(=O)N1CC[NH+](CC(C)C)CC1	REAL300004671765	0	49	0.0	-91.07	369.79	10.45	-80.62
CC(C)C[NH+]1CCN(C(=O)CC2=CC(C(=O)[O-])=CS2)CC1	REAL300004671766	0	43	0.0	-86.22	344.70	9.09	-77.13
CC(C)C[NH+]1CCN(C(=O)CC2=CC=C(C(=O)[O-])C(F)=C2)CC1	REAL300004671767	0	46	0.0	-92.23	357.27	9.97	-82.26
CC(C)C[NH+]1CCN(C(=O)C2=C3CCCCC3=C(C(=O)[O-])S2)CC1	REAL300004671768	1	50	0.0	-69.30	377.16	10.43	-58.87
CC(C)C[NH+]1CCN(C(=O)C23CCC(C(=O)[O-])(CC2)CC3)CC1	REAL300004671769	0	53	0.0	-78.63	362.63	9.53	-69.10
CN(CCCNC(=O)C[N@@H+]1CCCC(C(=O)[O-])C1)C1=CC=CC=C1	REAL300004671846	0	51	0.0	-49.25	389.49	8.85	-40.40
CN(CCCNC(=O)C[N@H+]1CCCC(C(=O)[O-])C1)C1=CC=CC=C1	REAL300004671846	1	51	0.0	-50.01	390.13	8.88	-41.13
CC1CCC2=CC=CC=C2N1C(=O)C[N@@H+]1CCCC(C(=O)[O-])C1	REAL300004671933	0	47	0.0	-47.54	336.59	10.17	-37.37
CC1CCC2=CC=CC=C2N1C(=O)C[N@H+]1CCCC(C(=O)[O-])C1	REAL300004671933	1	47	0.0	-48.90	331.45	10.23	-38.67
O=C([O-])C1=CC=C(C(=O)NC2CC[N@H+](CC3=CC=CC=C3)C2)C=C1	REAL300004671964	0	44	0.0	-80.32	356.21	9.64	-70.68
O=C([O-])C1=CC=C(C(=O)NC2CC[N@@H+](CC3=CC=CC=C3)C2)C=C1	REAL300004671964	1	44	0.0	-79.96	356.47	9.66	-70.30
O=C([O-])COC1=CC=CC(C(=O)NC2CC[N@H+](CC3=CC=CC=C3)C2)=C1	REAL300004671965	0	48	0.0	-85.54	385.12	9.78	-75.76
O=C([O-])COC1=CC=CC(C(=O)NC2CC[N@@H+](CC3=CC=CC=C3)C2)=C1	REAL300004671965	1	48	0.0	-86.66	387.67	9.95	-76.71
O=C([O-])C1=CC=CC(C(=O)NC2CC[N@H+](CC3=CC=CC=C3)C2)=C1	REAL300004671966	0	44	0.0	-88.93	354.11	9.50	-79.43
O=C([O-])C1=CC=CC(C(=O)NC2CC[N@@H+](CC3=CC=CC=C3)C2)=C1	REAL300004671966	1	44	0.0	-89.84	356.59	9.68	-80.16
O=C([O-])C1=CC=C(C(=O)NC2CC[N@H+](CC3=CC=CC=C3)C2)S1	REAL300004671967	0	41	0.0	-71.16	350.13	8.77	-62.39
O=C([O-])C1=CC=C(C(=O)NC2CC[N@@H+](CC3=CC=CC=C3)C2)S1	REAL300004671967	1	41	0.0	-71.07	349.01	8.71	-62.36
O=C([O-])C1=CC=CC(C(=O)NC2CC[N@H+](CC3=CC=CC=C3)C2)=N1	REAL300004671968	0	43	0.0	-62.63	352.31	7.76	-54.87
O=C([O-])C1=CC=CC(C(=O)NC2CC[N@@H+](CC3=CC=CC=C3)C2)=N1	REAL300004671968	1	43	0.0	-62.45	352.19	7.80	-54.65
CC(SC1=CC=CC=C1C(=O)NC1CC[N@H+](CC2=CC=CC=C2)C1)C(=O)[O-]	REAL300004671969	0	51	0.0	-83.72	408.91	11.35	-72.37
CC(SC1=CC=CC=C1C(=O)NC1CC[N@@H+](CC2=CC=CC=C2)C1)C(=O)[O-]	REAL300004671969	1	51	0.0	-83.88	411.43	11.52	-72.36
CCOC1=CC(C(=O)NC2CC[N@H+](CC3=CC=CC=C3)C2)=CC=C1OCC(=O)[O-]	REAL300004671970	0	55	0.0	-84.67	436.80	10.48	-74.19
CCOC1=CC(C(=O)NC2CC[N@@H+](CC3=CC=CC=C3)C2)=CC=C1OCC(=O)[O-]	REAL300004671970	1	55	0.0	-85.43	438.68	10.64	-74.79
O=C([O-])C1=CC=C(CCC(=O)NC2CC[N@H+](CC3=CC=CC=C3)C2)C=C1	REAL300004671971	0	50	0.0	-83.06	402.64	11.17	-71.89
O=C([O-])C1=CC=C(CCC(=O)NC2CC[N@@H+](CC3=CC=CC=C3)C2)C=C1	REAL300004671971	1	50	0.0	-83.09	402.54	11.15	-71.94
O=C([O-])C1=CC(C(=O)NC2CC[N@H+](CC3=CC=CC=C3)C2)=CC=N1	REAL300004671972	0	43	0.0	-91.64	350.20	7.74	-83.90
O=C([O-])C1=CC(C(=O)NC2CC[N@@H+](CC3=CC=CC=C3)C2)=CC=N1	REAL300004671972	1	43	0.0	-92.47	352.70	7.92	-84.55
O=C([O-])C1=CC=C(C=CC(=O)NC2CC[N@H+](CC3=CC=CC=C3)C2)C=C1	REAL300004671973	0	48	0.0	-82.67	389.29	10.71	-71.96
O=C([O-])C1=CC=C(C=CC(=O)NC2CC[N@@H+](CC3=CC=CC=C3)C2)C=C1	REAL300004671973	1	48	0.0	-83.42	391.09	10.86	-72.56
O=C([O-])C1=CC(C(=O)NC2CC[N@H+](CC3=CC=CC=C3)C2)=CC([N+](=O)[O-])=C1	REAL300004671974	0	46	0.0	-80.44	382.20	10.17	-70.27
O=C([O-])C1=CC(C(=O)NC2CC[N@@H+](CC3=CC=CC=C3)C2)=CC([N+](=O)[O-])=C1	REAL300004671974	1	46	0.0	-81.55	384.74	10.34	-71.21
O=C([O-])C1=CC(C(=O)NC2CC[N@H+](CC3=CC=CC=C3)C2)=CC([N+](=O)[O-])=C1	REAL300004671975	0	46	0.0	-80.44	382.20	10.17	-70.27
O=C([O-])C1=CC(C(=O)NC2CC[N@@H+](CC3=CC=CC=C3)C2)=CC([N+](=O)[O-])=C1	REAL300004671975	1	46	0.0	-81.55	384.74	10.34	-71.21
O=C([O-])C1=NN(C2=CC=CC=C2)C(C(=O)NC2CC[N@H+](CC3=CC=CC=C3)C2)=C1	REAL300004671976	0	51	0.0	-80.07	415.49	10.70	-69.37
O=C([O-])C1=NN(C2=CC=CC=C2)C(C(=O)NC2CC[N@@H+](CC3=CC=CC=C3)C2)=C1	REAL300004671976	1	51	0.0	-79.89	414.61	10.69	-69.20
O=C([O-])C1=CC=C(C(=O)NC2CC[N@H+](CC3=CC=CC=C3)C2)O1	REAL300004671977	0	41	0.0	-65.15	340.54	7.90	-57.25
O=C([O-])C1=CC=C(C(=O)NC2CC[N@@H+](CC3=CC=CC=C3)C2)O1	REAL300004671977	1	41	0.0	-65.48	342.38	8.00	-57.48
O=C([O-])C1=CC=CC=C1CCC(=O)NC1CC[N@H+](CC2=CC=CC=C2)C1	REAL300004671978	0	50	0.0	-72.57	393.89	10.92	-61.65
O=C([O-])C1=CC=CC=C1CCC(=O)NC1CC[N@@H+](CC2=CC=CC=C2)C1	REAL300004671978	1	50	0.0	-72.88	393.89	10.88	-62.00
CC1=CC(C(=O)NC2CC[N@H+](CC3=CC=CC=C3)C2)=CC(C)=C1OCC(=O)[O-]	REAL300004671979	0	54	0.0	-82.55	431.31	11.48	-71.07
CC1=CC(C(=O)NC2CC[N@@H+](CC3=CC=CC=C3)C2)=CC(C)=C1OCC(=O)[O-]	REAL300004671979	1	54	0.0	-82.46	431.68	11.51	-70.95
O=C([O-])C1=CC(CC(=O)NC2CC[N@H+](CC3=CC=CC=C3)C2)=CC=C1	REAL300004671980	0	47	0.0	-87.89	381.26	10.35	-77.54
O=C([O-])C1=CC(CC(=O)NC2CC[N@@H+](CC3=CC=CC=C3)C2)=CC=C1	REAL300004671980	1	47	0.0	-87.06	381.14	10.33	-76.73
O=C([O-])C1CCCC(C(=O)NC2CC[N@H+](CC3=CC=CC=C3)C2)C1	REAL300004671981	0	50	0.0	-85.80	372.39	9.53	-76.27
O=C([O-])C1CCCC(C(=O)NC2CC[N@@H+](CC3=CC=CC=C3)C2)C1	REAL300004671981	1	50	0.0	-84.68	380.27	9.75	-74.93
O=C([O-])C1=CC=C(C(=O)NC2CC[N@H+](CC3=CC=CC=C3)C2)C=N1	REAL300004671982	0	43	0.0	-79.19	350.60	7.75	-71.44
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CC[NH+]1CCC(NC(=O)CCC2=CC=CC=C2C(=O)[O-])CC1	REAL300004672236	0	46	0.0	-70.24	351.20	8.59	-61.65
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CC[NH+]1CCC(NC(=O)C2=CC=CC=C2CCC(=O)[O-])CC1	REAL300004672247	0	46	0.0	-78.15	348.77	8.92	-69.23
CC[NH+]1CCC(NC(=O)COCC2=C(C(=O)[O-])N=CO2)CC1	REAL300004672248	0	43	0.0	-82.74	346.55	3.11	-79.63
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CC[NH+]1CCC(NC(=O)[C@@H]2C3C=CC(CC3)[C@@H]2C(=O)[O-])CC1	REAL300004672250	0	48	0.0	-61.78	345.42	8.51	-53.27
CC[NH+]1CCC(NC(=O)C2(C(=O)[O-])CC2C2=CC=CC=C2)CC1	REAL300004672251	0	47	0.0	-57.96	353.73	9.42	-48.54
CC[NH+]1CCC(NC(=O)C2=C(CC(=O)[O-])C3=CC=CC=C3N2)CC1	REAL300004672252	0	47	0.0	-81.27	365.93	8.09	-73.18
CC[NH+]1CCC(NC(=O)CN2C=C(C(=O)[O-])C3=CC=CC=C32)CC1	REAL300004672253	0	47	0.0	-91.50	371.81	9.50	-82.00
CC[NH+]1CCC(NC(=O)C2=CC=C(C(=O)[O-])C=C2Cl)CC1	REAL300004672254	0	40	0.0	-74.12	326.26	7.89	-66.23
CC[NH+]1CCC(NC(=O)C2=CC(OC)=CC(C(=O)[O-])=N2)CC1	REAL300004672255	0	43	0.0	-62.13	341.63	4.97	-57.16
CC[NH+]1CCC(NC(=O)C2=CC=C(CCC(=O)[O-])C=C2)CC1	REAL300004672256	0	46	0.0	-73.71	357.37	8.96	-64.75
CC[NH+]1CCC(NC(=O)C2CC3(C2)C(C(=O)[O-])C3(F)F)CC1	REAL300004672257	0	44	0.0	-73.66	347.85	7.88	-65.78
CC[NH+]1CCC(NC(=O)C2=CC3=C(SC(C(=O)[O-])=C3)S2)CC1	REAL300004672258	0	40	0.0	-76.00	343.59	7.95	-68.05
CC[NH+]1CCC(NC(=O)C2=CC(OC)=CC(C(=O)[O-])=C2Cl)CC1	REAL300004672259	0	44	0.0	-77.39	351.49	7.06	-70.33
CC[NH+]1CCC(NC(=O)C2=C(F)C=CC(C(=O)[O-])=C2C)CC1	REAL300004672260	0	43	0.0	-66.93	337.71	7.67	-59.26
CC[NH+]1CCC(NC(=O)C2=CC3=C(C(=O)[O-])C=CC=C3S2)CC1	REAL300004672261	0	43	0.0	-82.69	348.95	8.65	-74.04
CC[NH+]1CCC(NC(=O)CCC2=CC=CN=C2C(=O)[O-])CC1	REAL300004672262	0	45	0.0	-76.43	347.35	6.83	-69.60
CC[NH+]1CCC(NC(=O)/C=C/C2=CC=C(C(=O)[O-])C=C2)CC1	REAL300004672263	0	44	0.0	-78.66	348.30	8.56	-70.10
CC[NH+]1CCC(NC(=O)C2=CC3=C(N2)C(C(=O)[O-])=CS3)CC1	REAL300004672264	0	41	0.0	-66.99	338.96	6.39	-60.60
CC[NH+]1CCC(NC(=O)C2=CC3=C(C=C(C(=O)[O-])S3)N2)CC1	REAL300004672265	0	41	0.0	-76.78	339.14	6.54	-70.24
CC[NH+]1CCC(NC(=O)C2=CC3=C(N2)C(C(=O)[O-])=CO3)CC1	REAL300004672266	0	41	0.0	-68.42	330.31	5.53	-62.89
CC[NH+]1CCC(NC(=O)C=CC2=CC=C(C(=O)[O-])N=C2)CC1	REAL300004672267	0	43	0.0	-80.05	344.07	6.79	-73.26
CC[NH+]1CCC(NC(=O)C2=CC=CC3=C(C(=O)[O-])C=CC=C23)CC1	REAL300004672268	0	46	0.0	-81.91	349.79	9.45	-72.46
CC[NH+]1CCC(NC(=O)CC2=CC=C(C(=O)[O-])C=C2C)CC1	REAL300004672269	0	46	0.0	-85.73	355.16	8.51	-77.22
CC[NH+]1CCC(NC(=O)CC2=CC=C(C(=O)[O-])C(F)=C2)CC1	REAL300004672270	0	43	0.0	-87.12	342.99	8.07	-79.05
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CC(SC1=CC=CC=C1C(=O)N1CC[NH+](CC2CCCO2)CC1)C(=O)[O-]	REAL300004672319	1	52	0.0	-73.12	401.93	9.69	-63.43
CCOC1=CC(C(=O)N2CC[NH+](CC3CCCO3)CC2)=CC=C1OCC(=O)[O-]	REAL300004672320	1	56	0.0	-79.67	424.56	8.78	-70.89
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O=C([O-])C12CCC(C(=O)N3CC[NH+](CC4CCCO4)CC3)(CC1)C2	REAL300004672353	1	52	0.0	-84.70	371.22	8.28	-76.42
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CC(C)(CC(=O)[O-])CC(=O)N1CC[NH+](CC2CCCO2)CC1	REAL300004672355	1	50	0.0	-73.77	354.46	7.66	-66.11
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O=C([O-])C1(C(=O)N2CC[NH+](CC3CCCO3)CC2)CCCC1	REAL300004672359	1	48	0.0	-55.86	343.83	7.27	-48.59
O=C([O-])C1=CC=C2CCCC(CC(=O)N3CC[NH+](CC4CCCO4)CC3)C2=C1	REAL300004672360	1	58	0.0	-72.41	424.15	11.15	-61.26
O=C([O-])C1=CN(CC(=O)N2CC[NH+](CC3CCCO3)CC2)N=C1	REAL300004672363	1	45	0.0	-84.31	352.11	6.28	-78.03
O=C([O-])C1(C(=O)N2CC[NH+](CC3CCCO3)CC2)CC2(CCC2)C1	REAL300004672365	1	52	0.0	-56.12	371.57	8.43	-47.69
O=C([O-])COC1=CC=C(C(=O)N2CC[NH+](CC3CCCO3)CC2)C=C1	REAL300004672366	1	49	0.0	-73.44	374.36	8.12	-65.32
O=C([O-])C1=NN(C2=CC=CC=C2)C(C(=O)N2CC[NH+](CC3CCCO3)CC2)C1	REAL300004672367	1	54	0.0	-80.36	412.49	8.75	-71.61
O=C([O-])CSCCC(=O)N1CC[NH+](CC2CCCO2)CC1	REAL300004672368	1	45	0.0	-71.48	355.15	7.42	-64.06
C[C@@H]1C[C@H](C(=O)N2CC[NH+](CC3CCCO3)CC2)O[C@H]1C(=O)[O-]	REAL300004672371	1	49	0.0	-80.26	364.16	7.50	-72.76
CC(C)(CCC(=O)[O-])C(=O)N1CC[NH+](CC2CCCO2)CC1	REAL300004672372	1	50	0.0	-81.17	354.81	7.23	-73.94
O=C([O-])CC1=CC=C(C(=O)N2CC[NH+](CC3CCCO3)CC2)C=C1	REAL300004672373	1	48	0.0	-72.76	365.52	8.62	-64.14
O=C([O-])C=CC1=CC=C(C(=O)N2CC[NH+](CC3CCCO3)CC2)C=C1	REAL300004672374	1	49	0.0	-78.36	375.43	9.12	-69.24
O=C([O-])C1=COC(C=CC(=O)N2CC[NH+](CC3CCCO3)CC2)=C1	REAL300004672375	1	46	0.0	-75.34	363.11	7.68	-67.66
O=C([O-])CCC1=CC=CC=C1C(=O)N1CC[NH+](CC2CCCO2)CC1	REAL300004672376	1	51	0.0	-70.55	383.68	9.36	-61.19
O=C([O-])C1=C(COCC(=O)N2CC[NH+](CC3CCCO3)CC2)OC=N1	REAL300004672377	1	48	0.0	-82.00	378.07	4.00	-78.00
O=C([O-])C1=CC=C(C=CC(=O)N2CC[NH+](CC3CCCO3)CC2)O1	REAL300004672378	1	46	0.0	-67.92	364.84	8.01	-59.91
O=C([O-])[C@@H]1CC[C@H](C(=O)N2CC[NH+](CC3CCCO3)CC2)C1	REAL300004672379	1	48	0.0	-82.60	349.12	7.55	-75.05
CC1=CC=C(C(=O)N2CC[NH+](CC3CCCO3)CC2)C=C1C(=O)[O-]	REAL300004672380	1	48	0.0	-80.13	360.44	8.38	-71.75
CC1=NC=C(C(=O)[O-])C=C1C(=O)N1CC[NH+](CC2CCCO2)CC1	REAL300004672382	1	47	0.0	-62.10	358.01	6.77	-55.33
O=C([O-])C1=NN(CC(=O)N2CC[NH+](CC3CCCO3)CC2)C=C1	REAL300004672383	1	45	0.0	-98.23	351.38	6.38	-91.85
O=C([O-])C1=NN(CCCC(=O)N2CC[NH+](CC3CCCO3)CC2)C=C1	REAL300004672384	1	51	0.0	-97.16	394.98	7.77	-89.39
O=C([O-])CC[C@@H]1CC[C@H](C(=O)N2CC[NH+](CC3CCCO3)CC2)O1	REAL300004672385	1	52	0.0	-83.54	385.62	7.92	-75.62
O=C([O-])[C@@H]1CO[C@H](CCC(=O)N2CC[NH+](CC3CCCO3)CC2)C1	REAL300004672386	1	52	0.0	-76.28	388.48	7.03	-69.25
O=C([O-])[C@H]1C2C=CC(CC2)[C@H]1C(=O)N1CC[NH+](CC2CCCO2)CC1	REAL300004672388	1	53	0.0	-61.96	373.89	9.49	-52.47
O=C([O-])[C@@H]1CCCC[C@@H]1C(=O)N1CC[NH+](CC2CCCO2)CC1	REAL300004672389	1	51	0.0	-65.48	358.22	8.74	-56.74
O=C([O-])C1CCC[N@H+](CC(=O)N2CCN(CC3CCCO3)CC2)C1	REAL300004672390	0	53	0.0	-44.49	378.77	5.71	-38.78
O=C([O-])C1CCC[N@@H+](CC(=O)N2CCN(CC3CCCO3)CC2)C1	REAL300004672390	1	53	0.0	-47.56	386.53	6.08	-41.48
O=C([O-])C1(C(=O)N2CC[NH+](CC3CCCO3)CC2)CC1C1=CC=CC=C1	REAL300004672391	1	52	0.0	-52.63	384.86	9.61	-43.02
O=C([O-])CC1=C(C(=O)N2CC[NH+](CC3CCCO3)CC2)NC2=CC=CC=C21	REAL300004672392	1	52	0.0	-70.41	400.05	8.50	-61.91
O=C([O-])C1=CN(CC(=O)N2CC[NH+](CC3CCCO3)CC2)C2=CC=CC=C12	REAL300004672393	1	52	0.0	-98.36	403.33	10.30	-88.06
O=C([O-])C1CC12CC(C(=O)N1CC[NH+](CC3CCCO3)CC1)C2	REAL300004672394	1	49	0.0	-84.58	368.09	8.56	-76.02
CC(C)[C@@]1(C(=O)[O-])C[C@@H]1C(=O)N1CC[NH+](CC2CCCO2)CC1	REAL300004672395	1	51	0.0	-83.10	372.01	9.13	-73.97
CC1=CC=C(C(=O)[O-])C=C1C(=O)N1CC[NH+](CC2CCCO2)CC1	REAL300004672396	1	48	0.0	-64.37	362.76	8.55	-55.82
CC1(C(=O)[O-])CC(C(=O)N2CC[NH+](CC3CCCO3)CC2)C1	REAL300004672397	1	48	0.0	-64.52	353.43	7.58	-56.94
CC1=C(C(=O)[O-])C=NC=C1C(=O)N1CC[NH+](CC2CCCO2)CC1	REAL300004672400	1	47	0.0	-70.70	353.42	6.45	-64.25
CC1=CC(C(=O)[O-])=CC=C1C(=O)N1CC[NH+](CC2CCCO2)CC1	REAL300004672401	1	48	0.0	-72.34	365.00	8.51	-63.83
O=C([O-])C1=CC=C(C(=O)N2CC[NH+](CC3CCCO3)CC2)C(Cl)=C1	REAL300004672402	1	45	0.0	-70.05	361.35	8.41	-61.64
O=C([O-])C1CC2(C1)CC(C(=O)N1CC[NH+](CC3CCCO3)CC1)C2	REAL300004672403	1	52	0.0	-76.01	385.35	9.01	-67.00
CN1C(C(=O)[O-])=CC=C1C(=O)N1CC[NH+](CC2CCCO2)CC1	REAL300004672405	1	46	0.0	-73.95	343.76	7.07	-66.88
O=C([O-])C1(C(=O)N2CC[NH+](CC3CCCO3)CC2)CC=CC1	REAL300004672406	1	46	0.0	-56.90	333.72	7.20	-49.70
O=C([O-])CCC1=CC=C(C(=O)N2CC[NH+](CC3CCCO3)CC2)C=C1	REAL300004672407	1	51	0.0	-73.51	386.92	9.42	-64.09
O=C([O-])CC1(CC(=O)N2CC[NH+](CC3CCCO3)CC2)CC1	REAL300004672409	1	48	0.0	-67.10	357.98	7.91	-59.19
O=C([O-])C1C(F)(F)C12CC(C(=O)N1CC[NH+](CC3CCCO3)CC1)C2	REAL300004672410	1	49	0.0	-84.47	378.59	8.70	-75.77
O=C([O-])C1=NC=CC=C1CCC(=O)N1CC[NH+](CC2CCCO2)CC1	REAL300004672417	1	50	0.0	-76.76	378.89	7.70	-69.06
O=C([O-])C1=CC=C(/C=C/C(=O)N2CC[NH+](CC3CCCO3)CC2)C=C1	REAL300004672419	1	49	0.0	-79.52	378.80	9.36	-70.16
O=C([O-])C1(C(=O)N2CC[NH+](CC3CCCO3)CC2)CC2(CCC2)C1	REAL300004672420	1	52	0.0	-56.12	371.57	8.43	-47.69
O=C([O-])C1=CSC2=C1NC(C(=O)N1CC[NH+](CC3CCCO3)CC1)=C2	REAL300004672422	1	46	0.0	-62.78	367.67	7.41	-55.37
O=C([O-])C1=CC2=C(C=C(C(=O)N3CC[NH+](CC4CCCO4)CC3)N2)S1	REAL300004672423	1	46	0.0	-75.92	367.88	7.53	-68.39
CC1=C(C(=O)[O-])C=CC=C1C(=O)N1CC[NH+](CC2CCCO2)CC1	REAL300004672425	1	48	0.0	-75.72	357.20	8.44	-67.28
O=C([O-])C1=CC=C(C=CC(=O)N2CC[NH+](CC3CCCO3)CC2)C=N1	REAL300004672426	1	48	0.0	-79.80	374.53	7.65	-72.15
C=C1CCC1(C(=O)[O-])C(=O)N1CC[NH+](CC2CCCO2)CC1	REAL300004672427	1	46	0.0	-60.28	339.71	7.16	-53.12
O=C([O-])[C@H]1[C@@H]2CC[C@@H](O2)[C@H]1C(=O)N1CC[NH+](CC2CCCO2)CC1	REAL300004672429	1	50	0.0	-72.53	364.35	6.52	-66.01
O=C([O-])C1=CC=CC2=C(C(=O)N3CC[NH+](CC4CCCO4)CC3)C=CC=C12	REAL300004672430	1	51	0.0	-76.97	385.26	9.99	-66.98
CC(C)[C@]1(C(=O)N2CC[NH+](CC3CCCO3)CC2)C[C@H]1C(=O)[O-]	REAL300004672431	1	51	0.0	-77.18	361.36	8.48	-68.70
CC1=CC(C(=O)[O-])=CC=C1CC(=O)N1CC[NH+](CC2CCCO2)CC1	REAL300004672432	1	51	0.0	-90.24	386.68	9.42	-80.82
O=C([O-])C1=CSC(CC(=O)N2CC[NH+](CC3CCCO3)CC2)=C1	REAL300004672433	1	45	0.0	-82.66	361.52	8.05	-74.61
O=C([O-])C1=CC=C(CC(=O)N2CC[NH+](CC3CCCO3)CC2)C=C1F	REAL300004672434	1	48	0.0	-91.73	374.53	8.93	-82.80
CC1(C)[C@H](C(=O)[O-])[C@@H]1C(=O)N1CC[NH+](CC2CCCO2)CC1	REAL300004672435	1	48	0.0	-61.08	351.35	7.71	-53.37
O=C([O-])C12CCC(C(=O)N3CC[NH+](CC4CCCO4)CC3)(CC1)CC2	REAL300004672437	1	55	0.0	-77.45	380.34	8.55	-68.90
O=C([O-])C1CCC[N@H+](CC(=O)NC(C2=CC=CC=C2)C2=CC=CC=N2)C1	REAL300004672504	0	49	0.0	-54.04	378.39	9.72	-44.32
O=C([O-])C1CCC[N@@H+](CC(=O)NC(C2=CC=CC=C2)C2=CC=CC=N2)C1	REAL300004672504	1	49	0.0	-46.81	383.48	9.75	-37.06
O=C([O-])C1CCC[N@H+](CC(=O)NC2=CC=C(CN3CCOCC3)C=C2)C1	REAL300004672626	0	53	0.0	-51.66	398.86	6.21	-45.45
O=C([O-])C1CCC[N@@H+](CC(=O)NC2=CC=C(CN3CCOCC3)C=C2)C1	REAL300004672626	1	53	0.0	-50.86	399.58	6.40	-44.46
CN(C)C1=CC=C(C(F)(F)F)C=C1NC(=O)C[N@@H+]1CCCC(C(=O)[O-])C1	REAL300004672744	1	48	0.0	-49.33	382.93	8.06	-41.27
CN(C)C1=CC=C(C(F)(F)F)C=C1NC(=O)C[N@H+]1CCCC(C(=O)[O-])C1	REAL300004672744	1	48	0.0	-50.06	376.78	8.17	-41.89
COC1=CC=CC(C(CNC(=O)C2=CC=C(C(=O)[O-])C=C2)[NH+]2CCCC2)=C1	REAL300004672781	0	51	0.0	-73.55	397.35	10.13	-63.42
COC1=CC=CC(C(CNC(=O)C2=CC=CC(OCC(=O)[O-])=C2)[NH+]2CCCC2)=C1	REAL300004672782	0	55	0.0	-82.11	428.66	10.50	-71.61
COC1=CC=CC(C(CNC(=O)C2=CC=CC(C(=O)[O-])=C2)[NH+]2CCCC2)=C1	REAL300004672783	0	51	0.0	-84.16	397.36	10.12	-74.04
COC1=CC=CC(C(CNC(=O)C2=CC=C(C(=O)[O-])S2)[NH+]2CCCC2)=C1	REAL300004672784	0	48	0.0	-62.34	384.85	8.32	-54.02
COC1=CC=CC(C(CNC(=O)C2=CC=CC(C(=O)[O-])=N2)[NH+]2CCCC2)=C1	REAL300004672785	0	50	0.0	-50.53	388.67	7.43	-43.10
COC1=CC=CC(C(CNC(=O)CCC2=CC=C(C(=O)[O-])C=C2)[NH+]2CCCC2)=C1	REAL300004672786	0	57	0.0	-78.13	436.62	10.64	-67.49
COC1=CC=CC(C(CNC(=O)C2=CC=NC(C(=O)[O-])=C2)[NH+]2CCCC2)=C1	REAL300004672787	0	50	0.0	-86.82	393.44	8.36	-78.46
COC1=CC=CC(C(CNC(=O)C=CC2=CC=C(C(=O)[O-])C=C2)[NH+]2CCCC2)=C1	REAL300004672788	0	55	0.0	-79.24	431.89	11.42	-67.82
COC1=CC=CC(C(CNC(=O)C2=CC=C(C(=O)[O-])O2)[NH+]2CCCC2)=C1	REAL300004672789	0	48	0.0	-56.44	383.81	8.62	-47.82
COC1=CC=CC(C(CNC(=O)CCC2=CC=CC=C2C(=O)[O-])[NH+]2CCCC2)=C1	REAL300004672790	0	57	0.0	-61.60	434.32	11.36	-50.24
COC1=CC=CC(C(CNC(=O)CC2=CC=CC(C(=O)[O-])=C2)[NH+]2CCCC2)=C1	REAL300004672791	0	54	0.0	-85.96	422.04	10.89	-75.07
COC1=CC=CC(C(CNC(=O)C2(C(=O)[O-])CC2)[NH+]2CCCC2)=C1	REAL300004672792	0	48	0.0	-40.86	369.94	8.72	-32.14
COC1=CC=CC(C(CNC(=O)C2(C(=O)[O-])CC2)[NH+]2CCCC2)=C1	REAL300004672793	0	48	0.0	-40.86	369.94	8.72	-32.14
COC1=CC=CC(C(CNC(=O)C2CCCC(C(=O)[O-])C2)[NH+]2CCCC2)=C1	REAL300004672794	0	57	0.0	-80.92	416.66	9.40	-71.52
COC1=CC=CC(C(CNC(=O)C2=CC=C(C(=O)[O-])N=C2)[NH+]2CCCC2)=C1	REAL300004672795	0	50	0.0	-72.23	386.43	7.38	-64.85
COC1=CC=CC(C(CNC(=O)C2=CC=C(C(=O)[O-])C=N2)[NH+]2CCCC2)=C1	REAL300004672796	0	50	0.0	-59.58	387.96	7.42	-52.16
COC1=CC=CC(C(CNC(=O)CC(C)(C)CC(=O)[O-])[NH+]2CCCC2)=C1	REAL300004672797	0	56	0.0	-72.65	406.53	9.64	-63.01
COC1=CC=CC(C(CNC(=O)C2=CC=C(C(=O)[O-])C=C2F)[NH+]2CCCC2)=C1	REAL300004672798	0	51	0.0	-74.21	395.07	9.23	-64.98
COC1=CC=CC(C(CNC(=O)C2=CN=C(C(=O)[O-])C=N2)[NH+]2CCCC2)=C1	REAL300004672799	0	49	0.0	-64.13	390.41	6.62	-57.51
COC1=CC=CC(C(CNC(=O)[C@H]2CC[C@H](C(=O)[O-])CC2)[NH+]2CCCC2)=C1	REAL300004672800	0	57	0.0	-73.38	425.84	9.80	-63.58
COC1=CC=CC(C(CNC(=O)C2CCC(C(=O)[O-])CC2)[NH+]2CCCC2)=C1	REAL300004672801	0	57	0.0	-79.71	415.64	10.28	-69.43
COC1=CC=CC(C(CNC(=O)CC2=CC=C(C(=O)[O-])C=C2)[NH+]2CCCC2)=C1	REAL300004672802	0	54	0.0	-87.84	422.24	10.91	-76.93
COC1=CC=CC(C(CNC(=O)CN2C=C(C(=O)[O-])N=N2)[NH+]2CCCC2)=C1	REAL300004672803	0	50	0.0	-88.08	399.19	6.87	-81.21
COC1=CC=CC(C(CNC(=O)C2=CC=C(C(=O)[O-])C(C)=N2)[NH+]2CCCC2)=C1	REAL300004672804	0	53	0.0	-61.19	410.93	9.02	-52.17
COC1=CC=CC(C(CNC(=O)C2=CC=C(C(=O)[O-])C=C2)[NH+]2CCCC2)=C1	REAL300004672805	0	51	0.0	-73.55	397.35	10.13	-63.42
COC1=CC=CC(C(CNC(=O)[C@H]2CC[C@@H](C(=O)[O-])C2)[NH+]2CCCC2)=C1	REAL300004672806	0	54	0.0	-77.12	408.27	9.11	-68.01
COC1=CC=CC(C(CNC(=O)C2=CC=CC(CC(=O)[O-])=C2)[NH+]2CCCC2)=C1	REAL300004672807	0	54	0.0	-75.79	419.54	10.89	-64.90
COC1=CC=CC(C(CNC(=O)C2=C(CC(=O)[O-])OC=C2)[NH+]2CCCC2)=C1	REAL300004672808	0	51	0.0	-71.72	392.98	8.07	-63.65
COC1=CC=CC(C(CNC(=O)C2=C(CC(=O)[O-])OC=C2C)[NH+]2CCCC2)=C1	REAL300004672809	0	54	0.0	-41.92	421.02	9.49	-32.43
COC1=CC=CC(C(CNC(=O)C2=CC(C(=O)[O-])=CC=N2)[NH+]2CCCC2)=C1	REAL300004672810	0	50	0.0	-68.35	388.15	7.44	-60.91
COC1=CC=CC(C(CNC(=O)C23CC(C(=O)[O-])(C2)C3)[NH+]2CCCC2)=C1	REAL300004672811	0	52	0.0	-73.26	404.13	9.08	-64.18
COC1=CC=CC(C(CNC(=O)C2(C(=O)[O-])CCC2)[NH+]2CCCC2)=C1	REAL300004672812	0	51	0.0	-43.15	381.75	8.89	-34.26
COC1=CC=CC(C(CNC(=O)C(C)(C)C(=O)[O-])[NH+]2CCCC2)=C1	REAL300004672813	0	50	0.0	-72.62	370.31	8.42	-64.20
COC1=CC=CC(C(CNC(=O)CC2CCC(C(=O)[O-])CC2)[NH+]2CCCC2)=C1	REAL300004672814	0	60	0.0	-81.36	442.38	11.16	-70.20
COC1=CC=CC(C(CNC(=O)C23CCC(C(=O)[O-])(CC2)C3)[NH+]2CCCC2)=C1	REAL300004672815	0	58	0.0	-83.72	431.34	10.59	-73.13
COC1=CC=CC(C(CNC(=O)CC(C)(C)CC(=O)[O-])[NH+]2CCCC2)=C1	REAL300004672816	0	56	0.0	-72.65	406.53	9.64	-63.01
COC1=CC=CC(C(CNC(=O)CCCC(=O)[O-])[NH+]2CCCC2)=C1	REAL300004672817	0	50	0.0	-74.21	377.35	7.76	-66.45
COC1=CC=CC(C(CNC(=O)CC(C)CC(=O)[O-])[NH+]2CCCC2)=C1	REAL300004672818	0	53	0.0	-73.98	396.78	9.27	-64.71
COC1=CC=CC(C(CNC(=O)C2=NOC(C(=O)[O-])=C2)[NH+]2CCCC2)=C1	REAL300004672819	0	47	0.0	-57.89	371.42	6.73	-51.16
COC1=CC=CC(C(CNC(=O)C2(C(=O)[O-])CCCC2)[NH+]2CCCC2)=C1	REAL300004672820	0	54	0.0	-55.65	394.46	9.78	-45.87
COC1=CC=CC(C(CNC(=O)C2=C(C)OC(C(=O)[O-])=C2)[NH+]2CCCC2)=C1	REAL300004672821	0	51	0.0	-61.36	393.69	8.31	-53.05
COC1=CC=CC(C(CNC(=O)C2=CC(C)=C(C(=O)[O-])O2)[NH+]2CCCC2)=C1	REAL300004672822	0	51	0.0	-56.75	401.70	9.10	-47.65
COC1=CC=CC(C(CNC(=O)CN2C=C(C(=O)[O-])C=N2)[NH+]2CCCC2)=C1	REAL300004672823	0	51	0.0	-83.54	404.11	8.27	-75.27
COC1=CC=CC(C(CNC(=O)C2=CC=C(C=CC(=O)[O-])O2)[NH+]2CCCC2)=C1	REAL300004672824	0	52	0.0	-60.59	410.10	8.74	-51.85
COC1=CC=CC(C(CNC(=O)C2(C(=O)[O-])CC3(CCC3)C2)[NH+]2CCCC2)=C1	REAL300004672825	0	58	0.0	-50.35	428.49	10.83	-39.52
COC1=CC=CC(C(CNC(=O)C2=CC=C(OCC(=O)[O-])C=C2)[NH+]2CCCC2)=C1	REAL300004672826	0	55	0.0	-74.35	428.36	10.41	-63.94
COC1=CC=CC(C(CNC(=O)CCSCC(=O)[O-])[NH+]2CCCC2)=C1	REAL300004672827	0	51	0.0	-70.21	400.38	8.34	-61.87
COC1=CC=CC(C(CNC(=O)C2=CC=C(C(=O)[O-])C=N2)[NH+]2CCCC2)=C1	REAL300004672828	0	50	0.0	-59.58	387.96	7.42	-52.16
COC1=CC=CC(C(CNC(=O)COCC(=O)[O-])[NH+]2CCCC2)=C1	REAL300004672829	0	48	0.0	-76.65	376.31	8.07	-68.58
COC1=CC=CC(C(CNC(=O)C2=CC(C(=O)[O-])=NN2C)[NH+]2CCCC2)=C1	REAL300004672830	0	51	0.0	-67.47	392.76	6.83	-60.64
COC1=CC=CC(C(CNC(=O)[C@H]2C[C@@H](C)[C@H](C(=O)[O-])O2)[NH+]2CCCC2)=C1	REAL300004672831	0	55	0.0	-76.54	422.92	9.07	-67.47
COC1=CC=CC(C(CNC(=O)C(C)(C)CCC(=O)[O-])[NH+]2CCCC2)=C1	REAL300004672832	0	56	0.0	-77.12	408.52	8.71	-68.41
COC1=CC=CC(C(CNC(=O)C2=CC=C(CC(=O)[O-])C=C2)[NH+]2CCCC2)=C1	REAL300004672833	0	54	0.0	-68.86	419.54	10.90	-57.96
COC1=CC=CC(C(CNC(=O)C2=CC=C(C=CC(=O)[O-])C=C2)[NH+]2CCCC2)=C1	REAL300004672834	0	55	0.0	-76.15	429.43	11.42	-64.73
COC1=CC=CC(C(CNC(=O)C=CC2=CC(C(=O)[O-])=CO2)[NH+]2CCCC2)=C1	REAL300004672835	0	52	0.0	-74.61	416.43	9.57	-65.04
COC1=CC=CC(C(CNC(=O)C2=CC=CC=C2CCC(=O)[O-])[NH+]2CCCC2)=C1	REAL300004672836	0	57	0.0	-78.89	425.19	10.64	-68.25
COC1=CC=CC(C(CNC(=O)C=CC2=CC=C(C(=O)[O-])O2)[NH+]2CCCC2)=C1	REAL300004672837	0	52	0.0	-67.87	417.96	9.94	-57.93
COC1=CC=CC(C(CNC(=O)[C@H]2CC[C@@H](C(=O)[O-])C2)[NH+]2CCCC2)=C1	REAL300004672838	0	54	0.0	-77.12	408.27	9.11	-68.01
COC1=CC=CC(C(CNC(=O)C2=CC=C(C)C(C(=O)[O-])=C2)[NH+]2CCCC2)=C1	REAL300004672839	0	54	0.0	-83.48	412.81	10.82	-72.66
COC1=CC=CC(C(CNC(=O)C2=CN=CC(C(=O)[O-])=C2)[NH+]2CCCC2)=C1	REAL300004672840	0	50	0.0	-75.72	392.75	8.44	-67.28
COC1=CC=CC(C(CNC(=O)C2=CC(C(=O)[O-])=CN=C2C)[NH+]2CCCC2)=C1	REAL300004672841	0	53	0.0	-54.72	401.76	7.97	-46.75
COC1=CC=CC(C(CNC(=O)CN2C=CC(C(=O)[O-])=N2)[NH+]2CCCC2)=C1	REAL300004672842	0	51	0.0	-95.99	403.43	8.29	-87.70
COC1=CC=CC(C(CNC(=O)[C@H]2CC[C@H]2C(=O)[O-])[NH+]2CCCC2)=C1	REAL300004672843	0	51	0.0	-72.45	385.00	9.44	-63.01
COC1=CC=CC(C(CNC(=O)[C@H]2CC[C@@H](CCC(=O)[O-])O2)[NH+]2CCCC2)=C1	REAL300004672844	0	58	0.0	-79.52	444.68	9.51	-70.01
COC1=CC=CC(C(CNC(=O)CC[C@@H]2C[C@H](C(=O)[O-])CO2)[NH+]2CCCC2)=C1	REAL300004672845	0	58	0.0	-72.76	444.03	8.40	-64.36
COC1=CC=CC(C(CNC(=O)[C@H]2CC[C@H]2C(=O)[O-])[NH+]2CCCC2)=C1	REAL300004672846	0	51	0.0	-72.45	385.00	9.44	-63.01
COC1=CC=CC(C(CNC(=O)[C@H]2C[C@H]2C(=O)[O-])[NH+]2CCCC2)=C1	REAL300004672847	0	48	0.0	-68.60	374.87	8.08	-60.52
COC1=CC=CC(C(CNC(=O)C2=C(C)C=C(C(=O)[O-])O2)[NH+]2CCCC2)=C1	REAL300004672848	0	51	0.0	-56.51	401.61	9.30	-47.21
COC1=CC=CC(C(CNC(=O)[C@@H]2C3C=CC(CC3)[C@@H]2C(=O)[O-])[NH+]2CCCC2)=C1	REAL300004672849	0	59	0.0	-54.91	421.86	10.10	-44.81
CCC(C(=O)[O-])C(=O)NCC(C1=CC=CC(OC)=C1)[NH+]1CCCC1	REAL300004672850	0	50	0.0	-43.94	375.34	7.59	-36.35
COC1=CC=CC(C(CNC(=O)C(C(=O)[O-])C(C)C)[NH+]2CCCC2)=C1	REAL300004672851	0	53	0.0	-49.26	391.42	8.16	-41.10
COC1=CC=CC(C(CNC(=O)[C@H]2CCCC[C@H]2C(=O)[O-])[NH+]2CCCC2)=C1	REAL300004672852	0	57	0.0	-67.63	414.41	10.35	-57.28
COC1=CC=CC(C(CNC(=O)CN2CCCC(C(=O)[O-])C2)[NH+]2CCCC2)=C1	REAL300004672853	1	59	0.0	-69.66	429.73	7.20	-62.46
COC1=CC=CC(C(CNC(=O)[C@@H]2C[C@H]2C(=O)[O-])[NH+]2CCCC2)=C1	REAL300004672854	0	48	0.0	-68.51	366.92	7.68	-60.83
COC1=CC=CC(C(CNC(=O)C2CC3(CC3C(=O)[O-])C2)[NH+]2CCCC2)=C1	REAL300004672855	0	55	0.0	-71.44	414.33	9.56	-61.88
COC1=CC=CC(C(CNC(=O)[C@H]2C[C@@H](C(=O)[O-])C2)[NH+]2CCCC2)=C1	REAL300004672856	0	51	0.0	-75.33	382.71	8.15	-67.18
COC1=CC=CC(C(CNC(=O)[C@H]2C[C@]2(C(=O)[O-])C(C)C)[NH+]2CCCC2)=C1	REAL300004672857	0	57	0.0	-73.46	431.40	10.61	-62.85
COC1=CC=CC(C(CNC(=O)C2=CC(C(=O)[O-])=CC=C2C)[NH+]2CCCC2)=C1	REAL300004672858	0	54	0.0	-56.83	412.50	10.88	-45.95
COC1=CC=CC(C(CNC(=O)C2CC(C)(C(=O)[O-])C2)[NH+]2CCCC2)=C1	REAL300004672859	0	54	0.0	-61.15	406.54	9.62	-51.53
COC1=CC=CC(C(CNC(=O)C2=C(C(=O)[O-])SC=C2)[NH+]2CCCC2)=C1	REAL300004672860	0	48	0.0	-69.26	380.79	8.87	-60.39
COC1=CC=CC(C(CNC(=O)C2=CC(C(=O)[O-])=NN2)[NH+]2CCCC2)=C1	REAL300004672861	0	48	0.0	-77.20	374.42	5.57	-71.63
COC1=CC=CC(C(CNC(=O)C2=CN=CC(C(=O)[O-])=C2C)[NH+]2CCCC2)=C1	REAL300004672862	0	53	0.0	-73.51	396.15	7.90	-65.61
CCCC(C(=O)[O-])C(=O)NCC(C1=CC=CC(OC)=C1)[NH+]1CCCC1	REAL300004672863	0	53	0.0	-40.43	391.66	8.45	-31.98
COC1=CC=CC(C(CNC(=O)C2=CC=C(C(=O)[O-])C=C2C)[NH+]2CCCC2)=C1	REAL300004672864	0	54	0.0	-73.50	406.57	9.83	-63.67
COC1=CC=CC(C(CNC(=O)C2CC3(CC(C(=O)[O-])C3)C2)[NH+]2CCCC2)=C1	REAL300004672865	0	58	0.0	-76.16	441.98	10.43	-65.73
COC1=CC=CC(C(CNC(=O)C2=CC(OC)=CC(C(=O)[O-])=N2)[NH+]2CCCC2)=C1	REAL300004672866	0	54	0.0	-51.30	425.43	7.83	-43.47
COC1=CC=CC(C(CNC(=O)C2=CC=C(C(=O)[O-])N2C)[NH+]2CCCC2)=C1	REAL300004672867	0	52	0.0	-73.44	399.89	9.43	-64.01
COC1=CC=CC(C(CNC(=O)C2(C(=O)[O-])CC=CC2)[NH+]2CCCC2)=C1	REAL300004672868	0	52	0.0	-49.38	387.02	8.69	-40.69
COC1=CC=CC(C(CNC(=O)C2=CC=C(CCC(=O)[O-])C=C2)[NH+]2CCCC2)=C1	REAL300004672869	0	57	0.0	-73.51	440.93	11.70	-61.81
COC1=CC=CC(C(CNC(=O)C2=C(C(=O)[O-])C(C)=NN2)[NH+]2CCCC2)=C1	REAL300004672870	0	51	0.0	-73.67	393.12	8.05	-65.62
COC1=CC=CC(C(CNC(=O)CC2(CC(=O)[O-])CC2)[NH+]2CCCC2)=C1	REAL300004672871	0	54	0.0	-58.91	410.03	9.99	-48.92
COC1=CC=CC(C(CNC(=O)C2=CSC(C(=O)[O-])=N2)[NH+]2CCCC2)=C1	REAL300004672872	0	47	0.0	-49.58	380.22	6.31	-43.27
COC1=CC=CC(C(CNC(=O)C(OC)C(=O)[O-])[NH+]2CCCC2)=C1	REAL300004672873	0	48	0.0	-44.88	365.93	6.90	-37.98
COC1=CC=CC(C(CNC(=O)[C@@]2(C)C[C@H]2C(=O)[O-])[NH+]2CCCC2)=C1	REAL300004672874	0	51	0.0	-74.51	390.20	9.68	-64.83
COC1=CC=CC(C(CNC(=O)C2=C(C)SC(C(=O)[O-])=C2)[NH+]2CCCC2)=C1	REAL300004672875	0	51	0.0	-58.25	408.01	10.08	-48.17
COC1=CC=CC(C(CNC(=O)CCC2=CC=CN=C2C(=O)[O-])[NH+]2CCCC2)=C1	REAL300004672876	0	56	0.0	-74.94	430.81	9.60	-65.34
COC1=CC=CC(C(CNC(=O)C23CC(C(=O)[O-])(C2)CO3)[NH+]2CCCC2)=C1	REAL300004672877	0	53	0.0	-64.08	400.86	6.72	-57.36
COC1=CC=CC(C(CNC(=O)C(C)C(=O)[O-])[NH+]2CCCC2)=C1	REAL300004672878	0	47	0.0	-69.32	351.64	7.85	-61.47
COC1=CC=CC(C(CNC(=O)/C=C/C2=CC=C(C(=O)[O-])C=C2)[NH+]2CCCC2)=C1	REAL300004672879	0	55	0.0	-79.22	432.10	11.42	-67.80
COC1=CC=CC(C(CNC(=O)C2(C(=O)[O-])CC2C)[NH+]2CCCC2)=C1	REAL300004672880	0	51	0.0	-39.71	386.42	9.31	-30.40
COC1=CC=CC(C(CNC(=O)C2(C(=O)[O-])CC3(CCC3)C2)[NH+]2CCCC2)=C1	REAL300004672881	0	58	0.0	-50.35	428.49	10.83	-39.52
COC1=CC=CC(C(CNC(=O)C2=C(C(=O)[O-])C=NN2C)[NH+]2CCCC2)=C1	REAL300004672882	0	51	0.0	-64.86	396.49	6.56	-58.30
COC1=CC=CC(C(CNC(=O)C2=CC3=C(N2)C(C(=O)[O-])=CO3)[NH+]2CCCC2)=C1	REAL300004672883	0	52	0.0	-61.31	407.08	7.30	-54.01
COC1=CC=CC(C(CNC(=O)C2=CC=CC(C(=O)[O-])=C2C)[NH+]2CCCC2)=C1	REAL300004672884	0	54	0.0	-81.15	407.63	10.80	-70.35
COC1=CC=CC(C(CNC(=O)C=CC2=CC=C(C(=O)[O-])N=C2)[NH+]2CCCC2)=C1	REAL300004672885	0	54	0.0	-80.05	427.65	9.54	-70.51
C=C1CCC1(C(=O)[O-])C(=O)NCC(C1=CC=CC(OC)=C1)[NH+]1CCCC1	REAL300004672886	0	52	0.0	-42.16	392.88	9.39	-32.77
COC1=CC=CC(C(CNC(=O)C2=CC(C(=O)[O-])=CS2)[NH+]2CCCC2)=C1	REAL300004672887	0	48	0.0	-77.36	390.80	9.24	-68.12
COC1=CC=CC(C(CNC(=O)[C@@H]2[C@H]3CC[C@H](O3)[C@@H]2C(=O)[O-])[NH+]2CCCC2)=C1	REAL300004672888	0	56	0.0	-63.37	410.07	7.32	-56.05
COC1=CC=CC(C(CNC(=O)[C@@]2(C(C)C)C[C@H]2C(=O)[O-])[NH+]2CCCC2)=C1	REAL300004672889	0	57	0.0	-55.75	425.67	10.26	-45.49
COC1=CC=CC(C(CNC(=O)CC2=CC=C(C(=O)[O-])C=C2C)[NH+]2CCCC2)=C1	REAL300004672890	0	57	0.0	-89.37	438.75	11.36	-78.01
COC1=CC=CC(C(CNC(=O)CC2=CC(C(=O)[O-])=CS2)[NH+]2CCCC2)=C1	REAL300004672891	0	51	0.0	-84.69	413.59	10.03	-74.66
COC1=CC=CC(C(CNC(=O)[C@H]2[C@@H](C(=O)[O-])C2(C)C)[NH+]2CCCC2)=C1	REAL300004672892	0	54	0.0	-67.26	404.06	9.65	-57.61
O=C([O-])C1=CC=C(C(=O)NCC(C2=CC=CC=C2Cl)[NH+]2CCCC2)C=C1	REAL300004672893	0	47	0.0	-71.58	379.13	11.31	-60.27
O=C([O-])C1=CC=CC(C(=O)NCC(C2=CC=CC=C2Cl)[NH+]2CCCC2)=C1	REAL300004672894	0	47	0.0	-83.95	370.84	9.83	-74.12
O=C([O-])C1=CC=C(C(=O)NCC(C2=CC=CC=C2Cl)[NH+]2CCCC2)S1	REAL300004672895	1	44	0.0	-62.10	373.43	10.48	-51.62
O=C([O-])C1=CC=CC(C(=O)NCC(C2=CC=CC=C2Cl)[NH+]2CCCC2)=N1	REAL300004672896	1	46	0.0	-52.55	377.25	9.58	-42.97
O=C([O-])C1=CC(C(=O)NCC(C2=CC=CC=C2Cl)[NH+]2CCCC2)=CC=N1	REAL300004672897	1	46	0.0	-84.54	375.22	9.54	-75.00
O=C([O-])C1=CC=C(C=CC(=O)NCC(C2=CC=CC=C2Cl)[NH+]2CCCC2)C=C1	REAL300004672898	0	51	0.0	-76.55	414.29	12.18	-64.37
O=C([O-])C1=CC=C(C(=O)NCC(C2=CC=CC=C2Cl)[NH+]2CCCC2)O1	REAL300004672899	1	44	0.0	-55.53	365.56	9.70	-45.83
O=C([O-])C1=CC(CC(=O)NCC(C2=CC=CC=C2Cl)[NH+]2CCCC2)=CC=C1	REAL300004672900	0	50	0.0	-84.32	404.46	11.67	-72.65
O=C([O-])C1(C(=O)NCC(C2=CC=CC=C2Cl)[NH+]2CCCC2)CC1	REAL300004672901	0	44	0.0	-40.38	346.37	9.52	-30.86
O=C([O-])C1(C(=O)NCC(C2=CC=CC=C2Cl)[NH+]2CCCC2)CC1	REAL300004672902	0	44	0.0	-40.38	346.37	9.52	-30.86
O=C([O-])C1CCCC(C(=O)NCC(C2=CC=CC=C2Cl)[NH+]2CCCC2)C1	REAL300004672903	0	53	0.0	-81.24	398.49	11.29	-69.95
O=C([O-])C1=CC=C(C(=O)NCC(C2=CC=CC=C2Cl)[NH+]2CCCC2)C=N1	REAL300004672904	1	46	0.0	-70.67	375.02	9.53	-61.14
O=C([O-])C1=CC=C(C(=O)NCC(C2=CC=CC=C2Cl)[NH+]2CCCC2)N=C1	REAL300004672905	1	46	0.0	-59.60	376.54	9.57	-50.03
CC(C)(CC(=O)[O-])CC(=O)NCC(C1=CC=CC=C1Cl)[NH+]1CCCC1	REAL300004672906	0	52	0.0	-70.93	388.29	10.74	-60.19
O=C([O-])C1=CC=C(C(=O)NCC(C2=CC=CC=C2Cl)[NH+]2CCCC2)C(F)=C1	REAL300004672907	1	47	0.0	-72.12	383.66	11.38	-60.74
O=C([O-])C1=CN=C(C(=O)NCC(C2=CC=CC=C2Cl)[NH+]2CCCC2)C=N1	REAL300004672908	1	45	0.0	-62.66	372.12	7.71	-54.95
O=C([O-])[C@H]1CC[C@H](C(=O)NCC(C2=CC=CC=C2Cl)[NH+]2CCCC2)CC1	REAL300004672909	0	53	0.0	-71.45	405.12	11.15	-60.30
O=C([O-])C1CCC(C(=O)NCC(C2=CC=CC=C2Cl)[NH+]2CCCC2)CC1	REAL300004672910	0	53	0.0	-72.13	405.26	11.54	-60.59
O=C([O-])C1=CC=C(CC(=O)NCC(C2=CC=CC=C2Cl)[NH+]2CCCC2)C=C1	REAL300004672911	0	50	0.0	-85.76	403.79	11.98	-73.78
O=C([O-])C1=CN(CC(=O)NCC(C2=CC=CC=C2Cl)[NH+]2CCCC2)N=N1	REAL300004672912	0	46	0.0	-85.76	380.94	7.96	-77.80
CC1=NC(C(=O)NCC(C2=CC=CC=C2Cl)[NH+]2CCCC2)=CC=C1C(=O)[O-]	REAL300004672913	1	49	0.0	-59.92	392.90	10.13	-49.79
O=C([O-])C1=CC=C(C(=O)NCC(C2=CC=CC=C2Cl)[NH+]2CCCC2)C=C1	REAL300004672914	0	47	0.0	-71.58	379.13	11.31	-60.27
O=C([O-])[C@@H]1CC[C@H](C(=O)NCC(C2=CC=CC=C2Cl)[NH+]2CCCC2)C1	REAL300004672915	0	50	0.0	-76.45	387.18	10.60	-65.85
O=C([O-])CC1=CC=CC(C(=O)NCC(C2=CC=CC=C2Cl)[NH+]2CCCC2)=C1	REAL300004672916	0	50	0.0	-76.15	401.32	12.06	-64.09
O=C([O-])CC1=C(C(=O)NCC(C2=CC=CC=C2Cl)[NH+]2CCCC2)C=CO1	REAL300004672917	1	47	0.0	-74.06	381.57	10.21	-63.85
CC1=COC(CC(=O)[O-])=C1C(=O)NCC(C1=CC=CC=C1Cl)[NH+]1CCCC1	REAL300004672918	1	50	0.0	-65.80	408.01	10.83	-54.97
O=C([O-])C1=CC=NC(C(=O)NCC(C2=CC=CC=C2Cl)[NH+]2CCCC2)=C1	REAL300004672919	1	46	0.0	-68.09	376.72	9.59	-58.50
O=C([O-])C12CC(C(=O)NCC(C3=CC=CC=C3Cl)[NH+]3CCCC3)(C1)C2	REAL300004672920	0	48	0.0	-69.20	382.58	10.87	-58.33
O=C([O-])C1(C(=O)NCC(C2=CC=CC=C2Cl)[NH+]2CCCC2)CCC1	REAL300004672921	0	47	0.0	-52.29	366.07	10.18	-42.11
CC(C)(C(=O)[O-])C(=O)NCC(C1=CC=CC=C1Cl)[NH+]1CCCC1	REAL300004672922	0	46	0.0	-71.28	359.65	10.21	-61.07
O=C([O-])C1CCC(CC(=O)NCC(C2=CC=CC=C2Cl)[NH+]2CCCC2)CC1	REAL300004672923	0	56	0.0	-79.50	423.93	12.23	-67.27
O=C([O-])C12CCC(C(=O)NCC(C3=CC=CC=C3Cl)[NH+]3CCCC3)(CC1)C2	REAL300004672924	0	54	0.0	-80.92	413.80	11.64	-69.28
CC(C)(CC(=O)[O-])CC(=O)NCC(C1=CC=CC=C1Cl)[NH+]1CCCC1	REAL300004672925	0	52	0.0	-70.93	388.29	10.74	-60.19
O=C([O-])CCCC(=O)NCC(C1=CC=CC=C1Cl)[NH+]1CCCC1	REAL300004672926	0	46	0.0	-72.88	366.59	9.60	-63.28
CC(CC(=O)[O-])CC(=O)NCC(C1=CC=CC=C1Cl)[NH+]1CCCC1	REAL300004672927	0	49	0.0	-72.18	378.54	10.35	-61.83
O=C([O-])C1=CC(C(=O)NCC(C2=CC=CC=C2Cl)[NH+]2CCCC2)=NO1	REAL300004672928	1	43	0.0	-57.85	359.99	8.86	-48.99
O=C([O-])C1(C(=O)NCC(C2=CC=CC=C2Cl)[NH+]2CCCC2)CCCC1	REAL300004672929	0	50	0.0	-44.03	379.06	10.62	-33.41
CC1=C(C(=O)NCC(C2=CC=CC=C2Cl)[NH+]2CCCC2)C=C(C(=O)[O-])O1	REAL300004672930	1	47	0.0	-61.37	382.26	10.45	-50.92
CC1=C(C(=O)[O-])OC(C(=O)NCC(C2=CC=CC=C2Cl)[NH+]2CCCC2)=C1	REAL300004672931	1	47	0.0	-55.66	383.49	10.28	-45.38
O=C([O-])C1=CN(CC(=O)NCC(C2=CC=CC=C2Cl)[NH+]2CCCC2)N=C1	REAL300004672932	0	47	0.0	-81.65	385.88	9.45	-72.20
O=C([O-])C=CC1=CC=C(C(=O)NCC(C2=CC=CC=C2Cl)[NH+]2CCCC2)O1	REAL300004672933	1	48	0.0	-61.13	398.68	10.89	-50.24
O=C([O-])C1(C(=O)NCC(C2=CC=CC=C2Cl)[NH+]2CCCC2)CC2(CCC2)C1	REAL300004672934	0	54	0.0	-51.49	410.98	11.94	-39.55
O=C([O-])CSCCC(=O)NCC(C1=CC=CC=C1Cl)[NH+]1CCCC1	REAL300004672935	0	47	0.0	-68.65	389.62	10.19	-58.46
O=C([O-])C1=CC=C(C(=O)NCC(C2=CC=CC=C2Cl)[NH+]2CCCC2)N=C1	REAL300004672936	1	46	0.0	-59.60	376.54	9.57	-50.03
O=C([O-])COCC(=O)NCC(C1=CC=CC=C1Cl)[NH+]1CCCC1	REAL300004672937	0	44	0.0	-74.45	358.72	8.85	-65.60
CN1N=C(C(=O)[O-])C=C1C(=O)NCC(C1=CC=CC=C1Cl)[NH+]1CCCC1	REAL300004672938	1	47	0.0	-79.93	374.55	8.91	-71.02
C[C@@H]1C[C@H](C(=O)NCC(C2=CC=CC=C2Cl)[NH+]2CCCC2)O[C@H]1C(=O)[O-]	REAL300004672939	1	51	0.0	-75.60	391.62	9.48	-66.12
CC(C)(CCC(=O)[O-])C(=O)NCC(C1=CC=CC=C1Cl)[NH+]1CCCC1	REAL300004672940	0	52	0.0	-75.56	397.73	10.55	-65.01
O=C([O-])CC1=CC=C(C(=O)NCC(C2=CC=CC=C2Cl)[NH+]2CCCC2)C=C1	REAL300004672941	0	50	0.0	-68.29	392.25	10.79	-57.50
O=C([O-])C=CC1=CC=C(C(=O)NCC(C2=CC=CC=C2Cl)[NH+]2CCCC2)C=C1	REAL300004672942	0	51	0.0	-75.26	402.14	11.31	-63.95
O=C([O-])C1=COC(C=CC(=O)NCC(C2=CC=CC=C2Cl)[NH+]2CCCC2)=C1	REAL300004672943	0	48	0.0	-72.95	398.20	10.75	-62.20
O=C([O-])C1=CC=C(C=CC(=O)NCC(C2=CC=CC=C2Cl)[NH+]2CCCC2)O1	REAL300004672944	0	48	0.0	-66.42	399.74	11.11	-55.31
O=C([O-])[C@@H]1CC[C@H](C(=O)NCC(C2=CC=CC=C2Cl)[NH+]2CCCC2)C1	REAL300004672945	0	50	0.0	-76.45	387.18	10.60	-65.85
CC1=CC=C(C(=O)NCC(C2=CC=CC=C2Cl)[NH+]2CCCC2)C=C1C(=O)[O-]	REAL300004672946	0	50	0.0	-80.89	394.88	11.88	-69.01
O=C([O-])C1=CN=CC(C(=O)NCC(C2=CC=CC=C2Cl)[NH+]2CCCC2)=C1	REAL300004672947	1	46	0.0	-73.35	374.29	9.51	-63.84
CC1=NC=C(C(=O)[O-])C=C1C(=O)NCC(C1=CC=CC=C1Cl)[NH+]1CCCC1	REAL300004672948	1	49	0.0	-55.52	390.56	10.15	-45.37
O=C([O-])C1=NN(CC(=O)NCC(C2=CC=CC=C2Cl)[NH+]2CCCC2)C=C1	REAL300004672949	0	47	0.0	-89.60	385.86	9.17	-80.43
O=C([O-])[C@@H]1CC[C@@H]1C(=O)NCC(C1=CC=CC=C1Cl)[NH+]1CCCC1	REAL300004672950	0	47	0.0	-39.42	358.03	8.76	-30.66
O=C([O-])CC[C@@H]1CC[C@H](C(=O)NCC(C2=CC=CC=C2Cl)[NH+]2CCCC2)O1	REAL300004672951	1	54	0.0	-81.15	423.52	10.92	-70.23
O=C([O-])[C@@H]1CO[C@H](CCC(=O)NCC(C2=CC=CC=C2Cl)[NH+]2CCCC2)C1	REAL300004672952	0	54	0.0	-71.44	421.95	10.11	-61.33
O=C([O-])[C@@H]1CC[C@@H]1C(=O)NCC(C1=CC=CC=C1Cl)[NH+]1CCCC1	REAL300004672953	0	47	0.0	-39.42	358.03	8.76	-30.66
O=C([O-])[C@@H]1C[C@@H]1C(=O)NCC(C1=CC=CC=C1Cl)[NH+]1CCCC1	REAL300004672954	0	44	0.0	-48.62	354.12	9.34	-39.28
CC1=C(C(=O)NCC(C2=CC=CC=C2Cl)[NH+]2CCCC2)OC(C(=O)[O-])=C1	REAL300004672955	1	47	0.0	-55.72	383.36	10.38	-45.34
CCC(C(=O)[O-])C(=O)NCC(C1=CC=CC=C1Cl)[NH+]1CCCC1	REAL300004672956	0	46	0.0	-47.33	359.40	9.53	-37.80
CC(C)C(C(=O)[O-])C(=O)NCC(C1=CC=CC=C1Cl)[NH+]1CCCC1	REAL300004672957	0	49	0.0	-49.31	375.04	9.77	-39.54
O=C([O-])[C@@H]1CCCC[C@@H]1C(=O)NCC(C1=CC=CC=C1Cl)[NH+]1CCCC1	REAL300004672958	0	53	0.0	-74.73	393.31	11.78	-62.95
O=C([O-])C1CCC[N@H+](CC(=O)NCC(C2=CC=CC=C2Cl)N2CCCC2)C1	REAL300004672959	0	55	0.0	-48.30	419.47	9.30	-39.00
O=C([O-])C1CCC[N@@H+](CC(=O)NCC(C2=CC=CC=C2Cl)N2CCCC2)C1	REAL300004672959	1	55	0.0	-45.96	415.75	9.36	-36.60
O=C([O-])[C@@H]1C[C@H]1C(=O)NCC(C1=CC=CC=C1Cl)[NH+]1CCCC1	REAL300004672960	0	44	0.0	-63.97	355.81	9.81	-54.16
O=C([O-])C1CC12CC(C(=O)NCC(C1=CC=CC=C1Cl)[NH+]1CCCC1)C2	REAL300004672961	0	51	0.0	-78.77	397.07	12.46	-66.31
O=C([O-])[C@H]1C[C@@H](C(=O)NCC(C2=CC=CC=C2Cl)[NH+]2CCCC2)C1	REAL300004672962	0	47	0.0	-76.66	361.80	9.00	-67.66
CC(C)[C@@]1(C(=O)[O-])C[C@@H]1C(=O)NCC(C1=CC=CC=C1Cl)[NH+]1CCCC1	REAL300004672963	0	53	0.0	-52.27	413.39	11.16	-41.11
CC1=CC=C(C(=O)[O-])C=C1C(=O)NCC(C1=CC=CC=C1Cl)[NH+]1CCCC1	REAL300004672964	0	50	0.0	-56.42	395.61	11.98	-44.44
CC1(C(=O)[O-])CC(C(=O)NCC(C2=CC=CC=C2Cl)[NH+]2CCCC2)C1	REAL300004672965	0	50	0.0	-58.31	388.95	10.40	-47.91
O=C([O-])C1=C(C(=O)NCC(C2=CC=CC=C2Cl)[NH+]2CCCC2)C=CS1	REAL300004672966	1	44	0.0	-76.80	366.20	11.25	-65.55
O=C([O-])C1=NNC(C(=O)NCC(C2=CC=CC=C2Cl)[NH+]2CCCC2)=C1	REAL300004672967	1	44	0.0	-75.47	363.00	7.73	-67.74
CC1=C(C(=O)[O-])C=NC=C1C(=O)NCC(C1=CC=CC=C1Cl)[NH+]1CCCC1	REAL300004672968	1	49	0.0	-71.17	384.70	10.06	-61.11
CCCC(C(=O)[O-])C(=O)NCC(C1=CC=CC=C1Cl)[NH+]1CCCC1	REAL300004672969	0	49	0.0	-50.38	386.07	10.21	-40.17
CC1=CC(C(=O)[O-])=CC=C1C(=O)NCC(C1=CC=CC=C1Cl)[NH+]1CCCC1	REAL300004672970	0	50	0.0	-71.47	395.13	11.99	-59.48
O=C([O-])C1CC2(C1)CC(C(=O)NCC(C1=CC=CC=C1Cl)[NH+]1CCCC1)C2	REAL300004672971	0	54	0.0	-75.11	419.95	11.78	-63.33
CN1C(C(=O)[O-])=CC=C1C(=O)NCC(C1=CC=CC=C1Cl)[NH+]1CCCC1	REAL300004672972	0	48	0.0	-61.66	376.31	10.53	-51.13
O=C([O-])C1(C(=O)NCC(C2=CC=CC=C2Cl)[NH+]2CCCC2)CC=CC1	REAL300004672973	0	48	0.0	-54.74	373.86	10.69	-44.05
CC1=NNC(C(=O)NCC(C2=CC=CC=C2Cl)[NH+]2CCCC2)=C1C(=O)[O-]	REAL300004672974	1	47	0.0	-71.89	374.68	9.12	-62.77
O=C([O-])CC1(CC(=O)NCC(C2=CC=CC=C2Cl)[NH+]2CCCC2)CC1	REAL300004672975	0	50	0.0	-55.65	391.16	11.03	-44.62
O=C([O-])C1=NC(C(=O)NCC(C2=CC=CC=C2Cl)[NH+]2CCCC2)=CS1	REAL300004672976	1	43	0.0	-51.18	368.80	8.45	-42.73
COC(C(=O)[O-])C(=O)NCC(C1=CC=CC=C1Cl)[NH+]1CCCC1	REAL300004672977	1	44	0.0	-44.65	355.81	8.70	-35.95
C[C@]1(C(=O)NCC(C2=CC=CC=C2Cl)[NH+]2CCCC2)C[C@H]1C(=O)[O-]	REAL300004672978	0	47	0.0	-77.20	366.71	11.05	-66.15
CC1=C(C(=O)NCC(C2=CC=CC=C2Cl)[NH+]2CCCC2)C=C(C(=O)[O-])S1	REAL300004672979	1	47	0.0	-57.76	380.09	9.67	-48.09
O=C([O-])C12CC(C(=O)NCC(C3=CC=CC=C3Cl)[NH+]3CCCC3)(C1)OC2	REAL300004672980	1	49	0.0	-63.16	389.71	8.86	-54.30
CC(C(=O)[O-])C(=O)NCC(C1=CC=CC=C1Cl)[NH+]1CCCC1	REAL300004672981	0	43	0.0	-68.67	340.87	9.69	-58.98
O=C([O-])C1=CC=C(/C=C/C(=O)NCC(C2=CC=CC=C2Cl)[NH+]2CCCC2)C=C1	REAL300004672982	0	51	0.0	-77.36	413.65	12.49	-64.87
CC1CC1(C(=O)[O-])C(=O)NCC(C1=CC=CC=C1Cl)[NH+]1CCCC1	REAL300004672983	0	47	0.0	-46.57	365.61	10.57	-36.00
O=C([O-])C1(C(=O)NCC(C2=CC=CC=C2Cl)[NH+]2CCCC2)CC2(CCC2)C1	REAL300004672984	0	54	0.0	-51.49	410.98	11.94	-39.55
CN1N=CC(C(=O)[O-])=C1C(=O)NCC(C1=CC=CC=C1Cl)[NH+]1CCCC1	REAL300004672985	1	47	0.0	-76.43	370.14	9.83	-66.60
CC1=C(C(=O)[O-])C=CC=C1C(=O)NCC(C1=CC=CC=C1Cl)[NH+]1CCCC1	REAL300004672986	0	50	0.0	-78.89	389.44	11.85	-67.04
O=C([O-])C1=CC=C(C=CC(=O)NCC(C2=CC=CC=C2Cl)[NH+]2CCCC2)C=N1	REAL300004672987	0	50	0.0	-78.16	409.49	10.62	-67.54
C=C1CCC1(C(=O)[O-])C(=O)NCC(C1=CC=CC=C1Cl)[NH+]1CCCC1	REAL300004672988	0	48	0.0	-42.14	379.55	10.64	-31.50
O=C([O-])C1=CSC(C(=O)NCC(C2=CC=CC=C2Cl)[NH+]2CCCC2)=C1	REAL300004672989	1	44	0.0	-75.40	372.34	10.31	-65.09
O=C([O-])[C@H]1[C@@H]2CC[C@@H](O2)[C@H]1C(=O)NCC(C1=CC=CC=C1Cl)[NH+]1CCCC1	REAL300004672990	0	52	0.0	-69.53	389.67	8.05	-61.48
CC(C)[C@]1(C(=O)NCC(C2=CC=CC=C2Cl)[NH+]2CCCC2)C[C@H]1C(=O)[O-]	REAL300004672991	0	53	0.0	-58.65	405.69	11.15	-47.50
O=C([O-])C1=CSC(CC(=O)NCC(C2=CC=CC=C2Cl)[NH+]2CCCC2)=C1	REAL300004672992	0	47	0.0	-83.25	395.34	11.12	-72.13
CC1(C)[C@H](C(=O)[O-])[C@@H]1C(=O)NCC(C1=CC=CC=C1Cl)[NH+]1CCCC1	REAL300004672993	0	50	0.0	-67.50	386.49	10.78	-56.72
C[NH+](C)C(CNC(=O)C1=CC=C(C(=O)[O-])C=C1)C1=CC=CC=C1Cl	REAL300004672994	1	43	0.0	-76.12	351.85	10.38	-65.74
C[NH+](C)C(CNC(=O)C1=CC=CC(OCC(=O)[O-])=C1)C1=CC=CC=C1Cl	REAL300004672995	1	47	0.0	-85.42	384.00	10.05	-75.37
C[NH+](C)C(CNC(=O)C1=CC=CC(C(=O)[O-])=C1)C1=CC=CC=C1Cl	REAL300004672996	1	43	0.0	-86.63	353.24	10.40	-76.23
C[NH+](C)C(CNC(=O)C1=CC=C(C(=O)[O-])S1)C1=CC=CC=C1Cl	REAL300004672997	1	40	0.0	-64.21	347.01	8.95	-55.26
C[NH+](C)C(CNC(=O)C1=CC=CC(C(=O)[O-])=N1)C1=CC=CC=C1Cl	REAL300004672998	1	42	0.0	-52.93	351.02	8.05	-44.88
C[NH+](C)C(CNC(=O)CCC1=CC=C(C(=O)[O-])C=C1)C1=CC=CC=C1Cl	REAL300004672999	1	49	0.0	-81.04	399.31	11.90	-69.14
C[NH+](C)C(CNC(=O)C1=CC=NC(C(=O)[O-])=C1)C1=CC=CC=C1Cl	REAL300004673000	1	42	0.0	-89.13	349.32	8.64	-80.49
C[NH+](C)C(CNC(=O)C=CC1=CC=C(C(=O)[O-])C=C1)C1=CC=CC=C1Cl	REAL300004673001	1	47	0.0	-81.09	387.77	11.60	-69.49
C[NH+](C)C(CNC(=O)C1=CC(C(=O)[O-])=CC([N+](=O)[O-])=C1)C1=CC=CC=C1Cl	REAL300004673002	1	45	0.0	-57.18	380.88	10.46	-46.72
C[NH+](C)C(CNC(=O)C1=CC(C(=O)[O-])=CC([N+](=O)[O-])=C1)C1=CC=CC=C1Cl	REAL300004673003	1	45	0.0	-57.18	380.88	10.46	-46.72
C[NH+](C)C(CNC(=O)C1=CC=C(C(=O)[O-])O1)C1=CC=CC=C1Cl	REAL300004673004	1	40	0.0	-59.39	338.51	8.76	-50.63
C[NH+](C)C(CNC(=O)CCC1=CC=CC=C1C(=O)[O-])C1=CC=CC=C1Cl	REAL300004673005	1	49	0.0	-62.54	390.85	11.62	-50.92
C[NH+](C)C(CNC(=O)CC1=CC=CC(C(=O)[O-])=C1)C1=CC=CC=C1Cl	REAL300004673006	1	46	0.0	-81.31	377.40	10.46	-70.85
C[NH+](C)C(CNC(=O)C1(C(=O)[O-])CC1)C1=CC=CC=C1Cl	REAL300004673007	1	40	0.0	-41.91	319.93	8.68	-33.23
C[NH+](C)C(CNC(=O)C1(C(=O)[O-])CC1)C1=CC=CC=C1Cl	REAL300004673008	1	40	0.0	-41.91	319.93	8.68	-33.23
C[NH+](C)C(CNC(=O)C1CCCC(C(=O)[O-])C1)C1=CC=CC=C1Cl	REAL300004673009	1	49	0.0	-85.88	371.52	10.41	-75.47
C[NH+](C)C(CNC(=O)C1=CC=C(C(=O)[O-])N=C1)C1=CC=CC=C1Cl	REAL300004673010	1	42	0.0	-74.68	349.13	8.63	-66.05
C[NH+](C)C(CNC(=O)C1=CC=C(C(=O)[O-])C=N1)C1=CC=CC=C1Cl	REAL300004673011	1	42	0.0	-63.43	351.26	8.67	-54.76
C[NH+](C)C(CNC(=O)CC(C)(C)CC(=O)[O-])C1=CC=CC=C1Cl	REAL300004673012	1	48	0.0	-74.18	361.88	9.21	-64.97
C[NH+](C)C(CNC(=O)C1=CC=C(C(=O)[O-])C=C1F)C1=CC=CC=C1Cl	REAL300004673013	1	43	0.0	-75.38	357.23	9.87	-65.51
C[NH+](C)C(CNC(=O)C1=CN=C(C(=O)[O-])C=N1)C1=CC=CC=C1Cl	REAL300004673014	1	41	0.0	-65.32	346.90	6.21	-59.11
C[NH+](C)C(CNC(=O)[C@H]1CC[C@H](C(=O)[O-])CC1)C1=CC=CC=C1Cl	REAL300004673015	1	49	0.0	-74.85	377.71	9.99	-64.86
C[NH+](C)C(CNC(=O)C1CCC(C(=O)[O-])CC1)C1=CC=CC=C1Cl	REAL300004673016	1	49	0.0	-83.17	371.83	9.87	-73.30
C[NH+](C)C(CNC(=O)CC1=CC=C(C(=O)[O-])C=C1)C1=CC=CC=C1Cl	REAL300004673017	1	46	0.0	-89.56	377.89	11.09	-78.47
C[NH+](C)C(CNC(=O)CN1C=C(C(=O)[O-])N=N1)C1=CC=CC=C1Cl	REAL300004673018	1	42	0.0	-91.41	354.72	6.43	-84.98
CC1=NC(C(=O)NCC(C2=CC=CC=C2Cl)[NH+](C)C)=CC=C1C(=O)[O-]	REAL300004673019	1	45	0.0	-62.46	366.10	8.54	-53.92
C[NH+](C)C(CNC(=O)C1=CC=C(C(=O)[O-])C=C1)C1=CC=CC=C1Cl	REAL300004673020	1	43	0.0	-76.12	351.85	10.38	-65.74
C[NH+](C)C(CNC(=O)[C@H]1CC[C@@H](C(=O)[O-])C1)C1=CC=CC=C1Cl	REAL300004673021	1	46	0.0	-83.42	360.14	9.30	-74.12
C[NH+](C)C(CNC(=O)C1=CC=CC(CC(=O)[O-])=C1)C1=CC=CC=C1Cl	REAL300004673022	1	46	0.0	-77.70	375.43	11.17	-66.53
C[NH+](C)C(CNC(=O)C1=C(CC(=O)[O-])OC=C1)C1=CC=CC=C1Cl	REAL300004673023	1	43	0.0	-73.54	355.17	8.70	-64.84
CC1=COC(CC(=O)[O-])=C1C(=O)NCC(C1=CC=CC=C1Cl)[NH+](C)C	REAL300004673024	1	46	0.0	-40.68	382.03	9.33	-31.35
C[NH+](C)C(CNC(=O)C1=CC(C(=O)[O-])=CC=N1)C1=CC=CC=C1Cl	REAL300004673025	1	42	0.0	-71.30	350.31	8.07	-63.23
C[NH+](C)C(CNC(=O)C12CC(C(=O)[O-])(C1)C2)C1=CC=CC=C1Cl	REAL300004673026	1	44	0.0	-72.50	356.16	9.35	-63.15
C[NH+](C)C(CNC(=O)C1(C(=O)[O-])CCC1)C1=CC=CC=C1Cl	REAL300004673027	1	43	0.0	-50.89	340.37	8.79	-42.10
C[NH+](C)C(CNC(=O)C(C)(C)C(=O)[O-])C1=CC=CC=C1Cl	REAL300004673028	1	42	0.0	-75.96	332.60	9.00	-66.96
C[NH+](C)C(CNC(=O)CC1CCC(C(=O)[O-])CC1)C1=CC=CC=C1Cl	REAL300004673029	1	52	0.0	-83.04	397.52	10.72	-72.32
C[NH+](C)C(CNC(=O)C12CCC(C(=O)[O-])(CC1)C2)C1=CC=CC=C1Cl	REAL300004673030	1	50	0.0	-86.46	386.77	10.16	-76.30
C[NH+](C)C(CNC(=O)C12CCC(C(=O)[O-])(CC1)CC2)C1=CC=CC=C1Cl	REAL300004673031	1	53	0.0	-78.33	396.48	10.67	-67.66
C[NH+](C)C(CNC(=O)CC(C)(C)CC(=O)[O-])C1=CC=CC=C1Cl	REAL300004673032	1	48	0.0	-74.18	361.88	9.21	-64.97
C[NH+](C)C(CNC(=O)CCCC(=O)[O-])C1=CC=CC=C1Cl	REAL300004673033	1	42	0.0	-76.86	339.53	8.39	-68.47
CC(CC(=O)[O-])CC(=O)NCC(C1=CC=CC=C1Cl)[NH+](C)C	REAL300004673034	1	45	0.0	-75.45	352.13	8.83	-66.62
C[NH+](C)C(CNC(=O)C1=CC=NC2=C(C(=O)[O-])C=NN21)C1=CC=CC=C1Cl	REAL300004673035	1	45	0.0	-69.58	375.77	9.11	-60.47
C[NH+](C)C(CNC(=O)C1=C(CC(=O)[O-])C2=CC=CC=C2N1)C1=CC=CC=C1Cl	REAL300004673036	1	50	0.0	-78.40	405.70	10.52	-67.88
C[NH+](C)C(CNC(=O)C1=NOC(C(=O)[O-])=C1)C1=CC=CC=C1Cl	REAL300004673037	1	39	0.0	-60.25	333.58	7.36	-52.89
C[NH+](C)C(CNC(=O)C1(C(=O)[O-])CCCC1)C1=CC=CC=C1Cl	REAL300004673038	1	46	0.0	-44.33	351.23	9.72	-34.61
CC1=C(C(=O)NCC(C2=CC=CC=C2Cl)[NH+](C)C)C=C(C(=O)[O-])O1	REAL300004673039	1	43	0.0	-65.36	355.21	9.51	-55.85
CC1=C(C(=O)[O-])OC(C(=O)NCC(C2=CC=CC=C2Cl)[NH+](C)C)=C1	REAL300004673040	1	43	0.0	-59.46	356.43	9.34	-50.12
C[NH+](C)C(CNC(=O)CN1C=C(C(=O)[O-])C=N1)C1=CC=CC=C1Cl	REAL300004673041	1	43	0.0	-85.26	359.46	7.93	-77.33
C[NH+](C)C(CNC(=O)C1=CC=C(C=CC(=O)[O-])O1)C1=CC=CC=C1Cl	REAL300004673042	1	44	0.0	-62.34	372.26	9.37	-52.97
C[NH+](C)C(CNC(=O)C1(C(=O)[O-])CC2(CCC2)C1)C1=CC=CC=C1Cl	REAL300004673043	1	50	0.0	-39.68	384.69	10.53	-29.15
C[NH+](C)C(CNC(=O)C1=CC=C(OCC(=O)[O-])C=C1)C1=CC=CC=C1Cl	REAL300004673044	1	47	0.0	-76.66	382.85	10.66	-66.00
C[NH+](C)C(CNC(=O)CCSCC(=O)[O-])C1=CC=CC=C1Cl	REAL300004673045	1	43	0.0	-72.37	362.55	8.98	-63.39
C[NH+](C)C(CNC(=O)C1=CC=C(C(=O)[O-])C=N1)C1=CC=CC=C1Cl	REAL300004673046	1	42	0.0	-63.43	351.26	8.67	-54.76
C[NH+](C)C(CNC(=O)COCC(=O)[O-])C1=CC=CC=C1Cl	REAL300004673047	1	40	0.0	-78.48	331.65	7.64	-70.84
CN1N=C(C(=O)[O-])C=C1C(=O)NCC(C1=CC=CC=C1Cl)[NH+](C)C	REAL300004673048	1	43	0.0	-83.73	350.78	7.60	-76.13
C[C@@H]1C[C@H](C(=O)NCC(C2=CC=CC=C2Cl)[NH+](C)C)O[C@H]1C(=O)[O-]	REAL300004673049	1	47	0.0	-79.73	375.11	9.29	-70.44
C[NH+](C)C(CNC(=O)C(C)(C)CCC(=O)[O-])C1=CC=CC=C1Cl	REAL300004673050	1	48	0.0	-79.77	370.69	9.34	-70.43
C[NH+](C)C(CNC(=O)C1=CC=C(CC(=O)[O-])C=C1)C1=CC=CC=C1Cl	REAL300004673051	1	46	0.0	-74.14	374.05	11.16	-62.98
C[NH+](C)C(CNC(=O)C1=CC=C(C=CC(=O)[O-])C=C1)C1=CC=CC=C1Cl	REAL300004673052	1	47	0.0	-78.50	383.92	11.67	-66.83
C[NH+](C)C(CNC(=O)C=CC1=CC(C(=O)[O-])=CO1)C1=CC=CC=C1Cl	REAL300004673053	1	44	0.0	-76.75	372.32	9.85	-66.90
C[NH+](C)C(CNC(=O)C1=CC=CC=C1CCC(=O)[O-])C1=CC=CC=C1Cl	REAL300004673054	1	49	0.0	-83.49	389.19	11.38	-72.11
C[NH+](C)C(CNC(=O)COCC1=C(C(=O)[O-])N=CO1)C1=CC=CC=C1Cl	REAL300004673055	1	46	0.0	-80.62	385.50	5.53	-75.09
C[NH+](C)C(CNC(=O)C=CC1=CC=C(C(=O)[O-])O1)C1=CC=CC=C1Cl	REAL300004673056	1	44	0.0	-69.98	373.85	10.22	-59.76
C[NH+](C)C(CNC(=O)[C@H]1CC[C@@H](C(=O)[O-])C1)C1=CC=CC=C1Cl	REAL300004673057	1	46	0.0	-83.42	360.14	9.30	-74.12
CC1=CC=C(C(=O)NCC(C2=CC=CC=C2Cl)[NH+](C)C)C=C1C(=O)[O-]	REAL300004673058	1	46	0.0	-85.94	369.17	10.93	-75.01
C[NH+](C)C(CNC(=O)C1=CN=CC(C(=O)[O-])=C1)C1=CC=CC=C1Cl	REAL300004673059	1	42	0.0	-77.81	348.41	8.62	-69.19
CC1=NC=C(C(=O)[O-])C=C1C(=O)NCC(C1=CC=CC=C1Cl)[NH+](C)C	REAL300004673060	1	45	0.0	-56.34	365.49	8.78	-47.56
C[NH+](C)C(CNC(=O)CN1C=CC(C(=O)[O-])=N1)C1=CC=CC=C1Cl	REAL300004673061	1	43	0.0	-100.05	358.98	7.94	-92.11
C[NH+](C)C(CNC(=O)CCCN1C=CC(C(=O)[O-])=N1)C1=CC=CC=C1Cl	REAL300004673062	1	49	0.0	-98.15	402.41	9.32	-88.83
C[NH+](C)C(CNC(=O)[C@H]1CC[C@H]1C(=O)[O-])C1=CC=CC=C1Cl	REAL300004673063	1	43	0.0	-74.94	341.03	8.78	-66.16
C[NH+](C)C(CNC(=O)[C@H]1CC[C@@H](CCC(=O)[O-])O1)C1=CC=CC=C1Cl	REAL300004673064	1	50	0.0	-84.62	397.19	9.73	-74.89
C[NH+](C)C(CNC(=O)CC[C@@H]1C[C@H](C(=O)[O-])CO1)C1=CC=CC=C1Cl	REAL300004673065	1	50	0.0	-78.41	395.57	8.61	-69.80
C[NH+](C)C(CNC(=O)[C@H]1CC[C@H]1C(=O)[O-])C1=CC=CC=C1Cl	REAL300004673066	1	43	0.0	-74.94	341.03	8.78	-66.16
C[NH+](C)C(CNC(=O)[C@H]1C[C@H]1C(=O)[O-])C1=CC=CC=C1Cl	REAL300004673067	1	40	0.0	-77.22	328.04	8.84	-68.38
CC1=C(C(=O)NCC(C2=CC=CC=C2Cl)[NH+](C)C)OC(C(=O)[O-])=C1	REAL300004673068	1	43	0.0	-57.19	356.95	8.87	-48.32
C[NH+](C)C(CNC(=O)[C@@H]1C2C=CC(CC2)[C@@H]1C(=O)[O-])C1=CC=CC=C1Cl	REAL300004673069	1	51	0.0	-72.04	376.88	11.05	-60.99
CCC(C(=O)[O-])C(=O)NCC(C1=CC=CC=C1Cl)[NH+](C)C	REAL300004673070	1	42	0.0	-54.56	337.51	8.23	-46.33
CC(C)C(C(=O)[O-])C(=O)NCC(C1=CC=CC=C1Cl)[NH+](C)C	REAL300004673071	1	45	0.0	-54.84	353.59	8.79	-46.05
C[NH+](C)C(CNC(=O)[C@H]1CCCC[C@H]1C(=O)[O-])C1=CC=CC=C1Cl	REAL300004673072	1	49	0.0	-78.58	366.93	10.58	-68.00
CN(C)C(CNC(=O)C[N@@H+]1CCCC(C(=O)[O-])C1)C1=CC=CC=C1Cl	REAL300004673073	0	51	0.0	-48.64	383.39	7.95	-40.69
CN(C)C(CNC(=O)C[N@H+]1CCCC(C(=O)[O-])C1)C1=CC=CC=C1Cl	REAL300004673073	1	51	0.0	-47.46	388.16	6.96	-40.50
C[NH+](C)C(CNC(=O)[C@@H]1C[C@H]1C(=O)[O-])C1=CC=CC=C1Cl	REAL300004673074	1	40	0.0	-66.18	330.18	8.36	-57.82
C[NH+](C)C(CNC(=O)C1(C(=O)[O-])CC1C1=CC=CC=C1)C1=CC=CC=C1Cl	REAL300004673075	1	50	0.0	-47.53	398.31	11.64	-35.89
C[NH+](C)C(CNC(=O)C1=C(CC(=O)[O-])C2=CC=CC=C2N1)C1=CC=CC=C1Cl	REAL300004673076	1	50	0.0	-78.40	405.70	10.52	-67.88
C[NH+](C)C(CNC(=O)CN1C=C(C(=O)[O-])C2=CC=CC=C21)C1=CC=CC=C1Cl	REAL300004673077	1	50	0.0	-99.81	410.74	11.91	-87.90
C[NH+](C)C(CNC(=O)C1CC2(CC2C(=O)[O-])C1)C1=CC=CC=C1Cl	REAL300004673078	1	47	0.0	-77.43	377.34	10.23	-67.20
C[NH+](C)C(CNC(=O)[C@H]1C[C@@H](C(=O)[O-])C1)C1=CC=CC=C1Cl	REAL300004673079	1	43	0.0	-80.31	344.60	8.76	-71.55
CC(C)[C@@]1(C(=O)[O-])C[C@@H]1C(=O)NCC(C1=CC=CC=C1Cl)[NH+](C)C	REAL300004673080	1	49	0.0	-76.57	385.73	10.42	-66.15
CC1=CC=C(C(=O)[O-])C=C1C(=O)NCC(C1=CC=CC=C1Cl)[NH+](C)C	REAL300004673081	1	46	0.0	-56.48	369.91	10.58	-45.90
C[NH+](C)C(CNC(=O)C1CC(C)(C(=O)[O-])C1)C1=CC=CC=C1Cl	REAL300004673082	1	46	0.0	-65.26	361.89	9.19	-56.07
C[NH+](C)C(CNC(=O)C1=C(C(=O)[O-])SC=C1)C1=CC=CC=C1Cl	REAL300004673083	1	40	0.0	-80.06	342.98	9.56	-70.50
C[NH+](C)C(CNC(=O)C1=CC(C(=O)[O-])=NN1)C1=CC=CC=C1Cl	REAL300004673084	1	40	0.0	-80.03	335.96	6.79	-73.24
CC1=C(C(=O)[O-])C=NC=C1C(=O)NCC(C1=CC=CC=C1Cl)[NH+](C)C	REAL300004673085	1	45	0.0	-75.19	358.30	8.55	-66.64
CCCC(C(=O)[O-])C(=O)NCC(C1=CC=CC=C1Cl)[NH+](C)C	REAL300004673086	1	45	0.0	-56.74	359.40	8.95	-47.79
CC1=CC(C(=O)[O-])=CC=C1C(=O)NCC(C1=CC=CC=C1Cl)[NH+](C)C	REAL300004673087	1	46	0.0	-74.57	368.30	10.41	-64.16
C[NH+](C)C(CNC(=O)C1=CC=C(C(=O)[O-])C=C1Cl)C1=CC=CC=C1Cl	REAL300004673088	1	43	0.0	-73.80	365.19	10.29	-63.51
C[NH+](C)C(CNC(=O)C1CC2(CC(C(=O)[O-])C2)C1)C1=CC=CC=C1Cl	REAL300004673089	1	50	0.0	-78.12	394.77	10.69	-67.43
COC1=CC(C(=O)[O-])=NC(C(=O)NCC(C2=CC=CC=C2Cl)[NH+](C)C)=C1	REAL300004673090	1	46	0.0	-51.13	381.74	7.39	-43.74
CN1C(C(=O)[O-])=CC=C1C(=O)NCC(C1=CC=CC=C1Cl)[NH+](C)C	REAL300004673091	1	44	0.0	-74.65	355.12	9.01	-65.64
C[NH+](C)C(CNC(=O)C1(C(=O)[O-])CC=CC1)C1=CC=CC=C1Cl	REAL300004673092	1	44	0.0	-54.73	349.37	9.31	-45.42
C[NH+](C)C(CNC(=O)C1=CC=C(CCC(=O)[O-])C=C1)C1=CC=CC=C1Cl	REAL300004673093	1	49	0.0	-76.38	395.42	11.97	-64.41
CC1=NNC(C(=O)NCC(C2=CC=CC=C2Cl)[NH+](C)C)=C1C(=O)[O-]	REAL300004673094	1	43	0.0	-77.51	348.45	7.60	-69.91
C[NH+](C)C(CNC(=O)CC1(CC(=O)[O-])CC1)C1=CC=CC=C1Cl	REAL300004673095	1	46	0.0	-62.82	363.00	9.90	-52.92
C[NH+](C)C(CNC(=O)C1CC2(C1)C(C(=O)[O-])C2(F)F)C1=CC=CC=C1Cl	REAL300004673096	1	47	0.0	-76.31	386.79	10.28	-66.03
C[NH+](C)C(CNC(=O)C1=CSC(C(=O)[O-])=N1)C1=CC=CC=C1Cl	REAL300004673097	1	39	0.0	-52.04	342.39	6.94	-45.10
COC(C(=O)[O-])C(=O)NCC(C1=CC=CC=C1Cl)[NH+](C)C	REAL300004673098	1	40	0.0	-45.91	328.10	7.53	-38.38
C[NH+](C)C(CNC(=O)[C@@]1(C)C[C@H]1C(=O)[O-])C1=CC=CC=C1Cl	REAL300004673099	1	43	0.0	-82.33	346.89	8.85	-73.48
CC1=C(C(=O)NCC(C2=CC=CC=C2Cl)[NH+](C)C)C=C(C(=O)[O-])S1	REAL300004673100	1	43	0.0	-58.22	363.99	9.67	-48.55
CC1=C(C(=O)[O-])C=CC(F)=C1C(=O)NCC(C1=CC=CC=C1Cl)[NH+](C)C	REAL300004673101	1	46	0.0	-66.17	381.90	10.27	-55.90
C[NH+](C)C(CNC(=O)CCC1=CC=CN=C1C(=O)[O-])C1=CC=CC=C1Cl	REAL300004673102	1	48	0.0	-78.45	386.63	9.86	-68.59
C[NH+](C)C(CNC(=O)C12CC(C(=O)[O-])(C1)CO2)C1=CC=CC=C1Cl	REAL300004673103	1	45	0.0	-67.46	363.23	7.34	-60.12
C[NH+](C)C(CNC(=O)/C=C/C1=CC=C(C(=O)[O-])C=C1)C1=CC=CC=C1Cl	REAL300004673104	1	47	0.0	-80.78	388.43	11.00	-69.78
CC1CC1(C(=O)[O-])C(=O)NCC(C1=CC=CC=C1Cl)[NH+](C)C	REAL300004673105	1	43	0.0	-47.90	343.48	8.97	-38.93
C[NH+](C)C(CNC(=O)C1(C(=O)[O-])CC2(CCC2)C1)C1=CC=CC=C1Cl	REAL300004673106	1	50	0.0	-39.68	384.69	10.53	-29.15
CN1N=CC(C(=O)[O-])=C1C(=O)NCC(C1=CC=CC=C1Cl)[NH+](C)C	REAL300004673107	1	43	0.0	-74.92	358.50	7.21	-67.71
C[NH+](C)C(CNC(=O)C1=CC2=C(N1)C(C(=O)[O-])=CS2)C1=CC=CC=C1Cl	REAL300004673108	1	44	0.0	-60.06	377.90	8.80	-51.26
C[NH+](C)C(CNC(=O)C1=CC2=C(C=C(C(=O)[O-])S2)N1)C1=CC=CC=C1Cl	REAL300004673109	1	44	0.0	-76.48	378.08	8.93	-67.55
C[NH+](C)C(CNC(=O)C1=CC2=C(N1)C(C(=O)[O-])=CO2)C1=CC=CC=C1Cl	REAL300004673110	1	44	0.0	-62.66	369.25	7.93	-54.73
CC1=C(C(=O)[O-])C=CC=C1C(=O)NCC(C1=CC=CC=C1Cl)[NH+](C)C	REAL300004673111	1	46	0.0	-84.01	362.61	10.33	-73.68
C[NH+](C)C(CNC(=O)C=CC1=CC=C(C(=O)[O-])N=C1)C1=CC=CC=C1Cl	REAL300004673112	1	46	0.0	-81.94	383.54	9.82	-72.12
C=C1CCC1(C(=O)[O-])C(=O)NCC(C1=CC=CC=C1Cl)[NH+](C)C	REAL300004673113	1	44	0.0	-57.82	346.61	9.56	-48.26
C[NH+](C)C(CNC(=O)C1=CC(C(=O)[O-])=CS1)C1=CC=CC=C1Cl	REAL300004673114	1	40	0.0	-78.17	346.77	8.83	-69.34
C[NH+](C)C(CNC(=O)[C@@H]1[C@H]2CC[C@H](O2)[C@@H]1C(=O)[O-])C1=CC=CC=C1Cl	REAL300004673115	1	48	0.0	-73.29	374.00	8.71	-64.58
C[NH+](C)C(CNC(=O)C1=CC=CC2=C(C(=O)[O-])C=CC=C12)C1=CC=CC=C1Cl	REAL300004673116	1	49	0.0	-84.08	388.70	11.86	-72.22
CC(C)[C@]1(C(=O)NCC(C2=CC=CC=C2Cl)[NH+](C)C)C[C@H]1C(=O)[O-]	REAL300004673117	1	49	0.0	-51.36	379.29	10.08	-41.28
CC1=CC(C(=O)[O-])=CC=C1CC(=O)NCC(C1=CC=CC=C1Cl)[NH+](C)C	REAL300004673118	1	49	0.0	-91.35	394.10	10.93	-80.42
C[NH+](C)C(CNC(=O)CC1=CC(C(=O)[O-])=CS1)C1=CC=CC=C1Cl	REAL300004673119	1	43	0.0	-82.28	368.94	9.60	-72.68
C[NH+](C)C(CNC(=O)CC1=CC=C(C(=O)[O-])C(F)=C1)C1=CC=CC=C1Cl	REAL300004673120	1	46	0.0	-91.92	381.94	10.49	-81.43
C[NH+](C)C(CNC(=O)[C@H]1[C@@H](C(=O)[O-])C1(C)C)C1=CC=CC=C1Cl	REAL300004673121	1	46	0.0	-59.52	360.57	9.35	-50.17
C[NH+](C)C(CNC(=O)C12CCC(C(=O)[O-])(CC1)CC2)C1=CC=CC=C1Cl	REAL300004673122	1	53	0.0	-78.33	396.48	10.67	-67.66
CC1=CC=CC(C[NH+]2CCN(C(=O)C3=CC=C(C(=O)[O-])C=C3)CC2)=C1	REAL300004673123	1	47	0.0	-77.12	367.43	11.01	-66.11
CC1=CC=CC(C[NH+]2CCN(C(=O)C3=CC=CC(OCC(=O)[O-])=C3)CC2)=C1	REAL300004673124	1	51	0.0	-82.47	399.62	11.26	-71.21
CC1=CC=CC(C[NH+]2CCN(C(=O)C3=CC=CC(C(=O)[O-])=C3)CC2)=C1	REAL300004673125	1	47	0.0	-83.22	369.77	11.08	-72.14
CC1=CC=CC(C[NH+]2CCN(C(=O)C3=CC=CC=C3SC(C)C(=O)[O-])CC2)=C1	REAL300004673128	1	54	0.0	-75.93	426.26	12.86	-63.07
CC1=CC=CC(C[NH+]2CCN(C(=O)CCC3=CC=C(C(=O)[O-])C=C3)CC2)=C1	REAL300004673129	1	53	0.0	-82.71	415.28	12.85	-69.86
CC1=CC=CC(C[NH+]2CCN(C(=O)C3=CC=NC(C(=O)[O-])=C3)CC2)=C1	REAL300004673130	1	46	0.0	-85.96	365.49	9.32	-76.64
CC1=CC=CC(C[NH+]2CCN(C(=O)C=CC3=CC=C(C(=O)[O-])C=C3)CC2)=C1	REAL300004673131	1	51	0.0	-83.64	402.61	12.51	-71.13
CC1=CC=CC(C[NH+]2CCN(C(=O)CCC3=CC=CC=C3C(=O)[O-])CC2)=C1	REAL300004673135	1	53	0.0	-68.39	406.68	12.60	-55.79
CC1=CC=CC(C[NH+]2CCN(C(=O)C3=CC(C)=C(OCC(=O)[O-])C(C)=C3)CC2)=C1	REAL300004673136	1	57	0.0	-80.44	441.54	12.73	-67.71
CC1=CC=CC(C[NH+]2CCN(C(=O)CC3=CC=CC(C(=O)[O-])=C3)CC2)=C1	REAL300004673137	1	50	0.0	-84.87	393.88	12.03	-72.84
CC1=CC=CC(C[NH+]2CCN(C(=O)C3(C(=O)[O-])CC3)CC2)=C1	REAL300004673138	1	44	0.0	-67.47	343.50	9.53	-57.94
CC1=CC=CC(C[NH+]2CCN(C(=O)C3(C(=O)[O-])CC3)CC2)=C1	REAL300004673139	1	44	0.0	-67.47	343.50	9.53	-57.94
CC1=CC=CC(C[NH+]2CCN(C(=O)C3CCCC(C(=O)[O-])C3)CC2)=C1	REAL300004673140	1	53	0.0	-83.18	394.02	11.46	-71.72
CC1=CC=CC(C[NH+]2CCN(C(=O)C3=CC=C(C(=O)[O-])N=C3)CC2)=C1	REAL300004673141	1	46	0.0	-78.18	363.17	9.12	-69.06
CC1=CC=CC(C[NH+]2CCN(C(=O)CC(C)(C)CC(=O)[O-])CC2)=C1	REAL300004673143	1	52	0.0	-76.71	378.71	10.83	-65.88
CC1=CC=CC(C[NH+]2CCN(C(=O)[C@H]3CC[C@H](C(=O)[O-])CC3)CC2)=C1	REAL300004673146	1	53	0.0	-77.93	395.36	11.45	-66.48
CC1=CC=CC(C[NH+]2CCN(C(=O)C3CCC(C(=O)[O-])CC3)CC2)=C1	REAL300004673147	1	53	0.0	-84.58	383.75	11.14	-73.44
CC1=CC=CC(C[NH+]2CCN(C(=O)CC3=CC=C(C(=O)[O-])C=C3)CC2)=C1	REAL300004673148	1	50	0.0	-90.53	393.88	12.04	-78.49
CC1=CC=CC(C[NH+]2CCN(C(=O)CN3C=C(C(=O)[O-])N=N3)CC2)=C1	REAL300004673149	1	46	0.0	-91.90	371.05	7.97	-83.93
CC1=CC=CC(C[NH+]2CCN(C(=O)C3=CC=C(C(=O)[O-])C(C)=N3)CC2)=C1	REAL300004673150	1	49	0.0	-67.03	380.15	10.54	-56.49
CC1=CC=CC(C[NH+]2CCN(C(=O)C3=CC=C(C(=O)[O-])C=C3)CC2)=C1	REAL300004673151	1	47	0.0	-77.12	367.43	11.01	-66.11
CC1=CC=CC(C[NH+]2CCN(C(=O)[C@H]3CC[C@@H](C(=O)[O-])C3)CC2)=C1	REAL300004673152	1	50	0.0	-87.31	373.31	10.78	-76.53
CC1=CC=CC(C[NH+]2CCN(C(=O)C3=CC=CC(CC(=O)[O-])=C3)CC2)=C1	REAL300004673153	1	50	0.0	-82.03	389.49	11.76	-70.27
CC1=CC=CC(C[NH+]2CCN(C(=O)C34CC(C(=O)[O-])(C3)C4)CC2)=C1	REAL300004673157	1	48	0.0	-76.32	367.56	10.75	-65.57
CC1=CC=CC(C[NH+]2CCN(C(=O)C3(C(=O)[O-])CCC3)CC2)=C1	REAL300004673158	1	47	0.0	-57.30	350.26	9.90	-47.40
CC1=CC=CC(C[NH+]2CCN(C(=O)C(C)(C)C(=O)[O-])CC2)=C1	REAL300004673159	1	46	0.0	-80.94	340.56	10.02	-70.92
CC1=CC=CC(C[NH+]2CCN(C(=O)CC3CCC(C(=O)[O-])CC3)CC2)=C1	REAL300004673160	1	56	0.0	-73.57	405.99	12.09	-61.48
CC1=CC=CC(C[NH+]2CCN(C(=O)C34CCC(C(=O)[O-])(CC3)C4)CC2)=C1	REAL300004673161	1	54	0.0	-90.37	395.92	11.50	-78.87
CC1=CC=CC(C[NH+]2CCN(C(=O)C34CCC(C(=O)[O-])(CC3)CC4)CC2)=C1	REAL300004673162	1	57	0.0	-81.31	403.99	11.70	-69.61
CC1=CC=CC(C[NH+]2CCN(C(=O)CC(C)(C)CC(=O)[O-])CC2)=C1	REAL300004673163	1	52	0.0	-76.71	378.71	10.83	-65.88
CC1=CC=CC(C[NH+]2CCN(C(=O)CCCC(=O)[O-])CC2)=C1	REAL300004673164	1	46	0.0	-79.68	356.36	10.01	-69.67
CC1=CC=CC(C[NH+]2CCN(C(=O)CC(C)CC(=O)[O-])CC2)=C1	REAL300004673165	1	49	0.0	-78.27	368.62	10.42	-67.85
CC1=CC=CC(C[NH+]2CCN(C(=O)C3=C(CC(=O)[O-])C4=CC=CC=C4N3)CC2)=C1	REAL300004673167	1	54	0.0	-73.94	423.49	11.65	-62.29
CC1=CC=CC(C[NH+]2CCN(C(=O)C3(C(=O)[O-])CCCC3)CC2)=C1	REAL300004673169	1	50	0.0	-60.90	364.74	10.44	-50.46
CC1=CC=CC(C[NH+]2CCN(C(=O)CN3C=C(C(=O)[O-])C=N3)CC2)=C1	REAL300004673172	1	47	0.0	-87.36	376.18	9.51	-77.85
CC1=CC=CC(C[NH+]2CCN(C(=O)C3(C(=O)[O-])CC4(CCC4)C3)CC2)=C1	REAL300004673174	1	54	0.0	-53.59	394.76	11.66	-41.93
CC1=CC=CC(C[NH+]2CCN(C(=O)C3=CC=C(OCC(=O)[O-])C=C3)CC2)=C1	REAL300004673175	1	51	0.0	-77.78	399.58	11.27	-66.51
CC1=CC=CC(C[NH+]2CCN(C(=O)CCSCC(=O)[O-])CC2)=C1	REAL300004673176	1	47	0.0	-75.05	379.39	10.60	-64.45
CC1=CC=CC(C[NH+]2CCN(C(=O)COCC(=O)[O-])CC2)=C1	REAL300004673178	1	44	0.0	-81.76	348.14	9.24	-72.52
CC1=CC=CC(C[NH+]2CCN(C(=O)C3=CC(C(=O)[O-])=NN3C)CC2)=C1	REAL300004673179	1	47	0.0	-75.41	368.10	8.76	-66.65
CC1=CC=CC(C[NH+]2CCN(C(=O)[C@H]3C[C@@H](C)[C@H](C(=O)[O-])O3)CC2)=C1	REAL300004673180	1	51	0.0	-82.52	388.16	10.75	-71.77
CC1=CC=CC(C[NH+]2CCN(C(=O)C(C)(C)CCC(=O)[O-])CC2)=C1	REAL300004673181	1	52	0.0	-83.35	379.39	10.40	-72.95
CC1=CC=CC(C[NH+]2CCN(C(=O)C3=CC=C(CC(=O)[O-])C=C3)CC2)=C1	REAL300004673182	1	50	0.0	-71.45	390.71	11.76	-59.69
CC1=CC=CC(C[NH+]2CCN(C(=O)C3=CC=C(C=CC(=O)[O-])C=C3)CC2)=C1	REAL300004673183	1	51	0.0	-82.12	400.67	12.27	-69.85
CC1=CC=CC(C[NH+]2CCN(C(=O)C=CC3=CC(C(=O)[O-])=CO3)CC2)=C1	REAL300004673184	1	48	0.0	-79.14	387.18	10.77	-68.37
CC1=CC=CC(C[NH+]2CCN(C(=O)C3=CC=CC=C3CCC(=O)[O-])CC2)=C1	REAL300004673185	1	53	0.0	-70.71	408.22	12.51	-58.20
CC1=CC=CC(C[NH+]2CCN(C(=O)COCC3=C(C(=O)[O-])N=CO3)CC2)=C1	REAL300004673186	1	50	0.0	-84.84	401.98	7.12	-77.72
CC1=CC=CC(C[NH+]2CCN(C(=O)C=CC3=CC=C(C(=O)[O-])O3)CC2)=C1	REAL300004673187	1	48	0.0	-73.16	388.74	11.12	-62.04
CC1=CC=CC(C[NH+]2CCN(C(=O)[C@H]3CC[C@@H](C(=O)[O-])C3)CC2)=C1	REAL300004673188	1	50	0.0	-87.31	373.31	10.78	-76.53
CC1=CC=CC(C[NH+]2CCN(C(=O)C3=CC=C(C)C(C(=O)[O-])=C3)CC2)=C1	REAL300004673189	1	50	0.0	-82.70	385.36	11.53	-71.17
CC1=CC=CC(C[NH+]2CCN(C(=O)C3=CN=CC(C(=O)[O-])=C3)CC2)=C1	REAL300004673190	1	46	0.0	-78.79	362.46	9.11	-69.68
CC1=CC=CC(C[NH+]2CCN(C(=O)C3=CC(C(=O)[O-])=CN=C3C)CC2)=C1	REAL300004673191	1	49	0.0	-67.51	383.49	9.88	-57.63
CC1=CC=CC(C[NH+]2CCN(C(=O)CN3C=CC(C(=O)[O-])=N3)CC2)=C1	REAL300004673192	1	47	0.0	-99.51	375.29	9.48	-90.03
CC1=CC=CC(C[NH+]2CCN(C(=O)CCCN3C=CC(C(=O)[O-])=N3)CC2)=C1	REAL300004673193	1	53	0.0	-98.95	418.89	10.90	-88.05
CC1=CC=CC(C[NH+]2CCN(C(=O)[C@H]3CC[C@H]3C(=O)[O-])CC2)=C1	REAL300004673194	1	47	0.0	-55.54	356.08	10.20	-45.34
CC1=CC=CC(C[NH+]2CCN(C(=O)[C@H]3CC[C@@H](CCC(=O)[O-])O3)CC2)=C1	REAL300004673195	1	54	0.0	-89.84	409.70	11.17	-78.67
CC1=CC=CC(C[NH+]2CCN(C(=O)CC[C@@H]3C[C@H](C(=O)[O-])CO3)CC2)=C1	REAL300004673196	1	54	0.0	-77.95	411.63	10.24	-67.71
CC1=CC=CC(C[NH+]2CCN(C(=O)[C@H]3CC[C@H]3C(=O)[O-])CC2)=C1	REAL300004673197	1	47	0.0	-55.54	356.08	10.20	-45.34
CC1=CC=CC(C[NH+]2CCN(C(=O)[C@H]3C[C@H]3C(=O)[O-])CC2)=C1	REAL300004673198	1	44	0.0	-68.01	344.60	9.81	-58.20
CC1=CC=CC(C[NH+]2CCN(C(=O)[C@@H]3C4C=CC(CC4)[C@@H]3C(=O)[O-])CC2)=C1	REAL300004673200	1	55	0.0	-68.06	399.57	12.51	-55.55
CCC(C(=O)[O-])C(=O)N1CC[NH+](CC2=CC=CC(C)=C2)CC1	REAL300004673201	1	46	0.0	-48.65	349.78	9.66	-38.99
CC1=CC=CC(C[NH+]2CCN(C(=O)C(C(=O)[O-])C(C)C)CC2)=C1	REAL300004673202	1	49	0.0	-45.13	358.12	10.11	-35.02
CC1=CC=CC(C[NH+]2CCN(C(=O)[C@H]3CCCC[C@H]3C(=O)[O-])CC2)=C1	REAL300004673203	1	53	0.0	-68.76	381.96	11.83	-56.93
CC1=CC=CC(CN2CCN(C(=O)C[N@@H+]3CCCC(C(=O)[O-])C3)CC2)=C1	REAL300004673204	0	55	0.0	-47.64	408.35	9.18	-38.46
CC1=CC=CC(CN2CCN(C(=O)C[N@H+]3CCCC(C(=O)[O-])C3)CC2)=C1	REAL300004673204	1	55	0.0	-43.86	401.61	8.95	-34.91
CC1=CC=CC(C[NH+]2CCN(C(=O)[C@@H]3C[C@H]3C(=O)[O-])CC2)=C1	REAL300004673205	1	44	0.0	-74.12	345.32	9.90	-64.22
CC1=CC=CC(C[NH+]2CCN(C(=O)C3(C(=O)[O-])CC3C3=CC=CC=C3)CC2)=C1	REAL300004673206	1	54	0.0	-63.92	410.90	12.78	-51.14
CC1=CC=CC(C[NH+]2CCN(C(=O)C3=C(CC(=O)[O-])C4=CC=CC=C4N3)CC2)=C1	REAL300004673207	1	54	0.0	-73.94	423.49	11.65	-62.29
CC1=CC=CC(C[NH+]2CCN(C(=O)CN3C=C(C(=O)[O-])C4=CC=CC=C43)CC2)=C1	REAL300004673208	1	54	0.0	-100.58	427.23	13.43	-87.15
CC1=CC=CC(C[NH+]2CCN(C(=O)C3CC4(CC4C(=O)[O-])C3)CC2)=C1	REAL300004673209	1	51	0.0	-86.87	392.01	11.69	-75.18
CC1=CC=CC(C[NH+]2CCN(C(=O)[C@H]3C[C@@H](C(=O)[O-])C3)CC2)=C1	REAL300004673210	1	47	0.0	-81.55	360.79	10.36	-71.19
CC1=CC=CC(C[NH+]2CCN(C(=O)[C@H]3C[C@]3(C(=O)[O-])C(C)C)CC2)=C1	REAL300004673211	1	53	0.0	-84.36	398.10	12.44	-71.92
CC1=CC=CC(C[NH+]2CCN(C(=O)C3=CC(C(=O)[O-])=CC=C3C)CC2)=C1	REAL300004673212	1	50	0.0	-70.61	387.27	11.69	-58.92
CC1=CC=CC(C[NH+]2CCN(C(=O)C3CC(C)(C(=O)[O-])C3)CC2)=C1	REAL300004673213	1	50	0.0	-67.17	378.31	10.78	-56.39
CC1=CC=CC(C[NH+]2CCN(C(=O)C3=CC(C(=O)[O-])=NN3)CC2)=C1	REAL300004673215	1	44	0.0	-82.93	350.03	7.85	-75.08
CC1=CC=CC(C[NH+]2CCN(C(=O)C3=CN=CC(C(=O)[O-])=C3C)CC2)=C1	REAL300004673216	1	49	0.0	-73.57	377.47	9.74	-63.83
CCCC(C(=O)[O-])C(=O)N1CC[NH+](CC2=CC=CC(C)=C2)CC1	REAL300004673217	1	49	0.0	-45.53	363.78	10.30	-35.23
CC1=CC=CC(C[NH+]2CCN(C(=O)C3=CC=C(C(=O)[O-])C=C3C)CC2)=C1	REAL300004673218	1	50	0.0	-77.43	389.70	11.71	-65.72
CC1=CC=CC(C[NH+]2CCN(C(=O)C3=CC=C(C(=O)[O-])C=C3Cl)CC2)=C1	REAL300004673219	1	47	0.0	-74.69	385.76	11.59	-63.10
CC1=CC=CC(C[NH+]2CCN(C(=O)C3CC4(CC(C(=O)[O-])C4)C3)CC2)=C1	REAL300004673220	1	54	0.0	-81.23	409.28	12.20	-69.03
CC1=CC=CC(C[NH+]2CCN(C(=O)C3=CC=C(C(=O)[O-])N3C)CC2)=C1	REAL300004673222	1	48	0.0	-77.36	368.46	10.29	-67.07
CC1=CC=CC(C[NH+]2CCN(C(=O)C3(C(=O)[O-])CC=CC3)CC2)=C1	REAL300004673223	1	48	0.0	-60.38	357.89	10.37	-50.01
CC1=CC=CC(C[NH+]2CCN(C(=O)C3=CC=C(CCC(=O)[O-])C=C3)CC2)=C1	REAL300004673224	1	53	0.0	-76.66	412.11	12.57	-64.09
CC1=CC=CC(C[NH+]2CCN(C(=O)CC3(CC(=O)[O-])CC3)CC2)=C1	REAL300004673226	1	50	0.0	-66.85	379.22	11.03	-55.82
CC1=CC=CC(C[NH+]2CCN(C(=O)C3CC4(C3)C(C(=O)[O-])C4(F)F)CC2)=C1	REAL300004673227	1	51	0.0	-65.34	401.46	11.75	-53.59
COC(C(=O)[O-])C(=O)N1CC[NH+](CC2=CC=CC(C)=C2)CC1	REAL300004673229	1	44	0.0	-59.76	339.67	8.73	-51.03
CC1=CC=CC(C[NH+]2CCN(C(=O)[C@@]3(C)C[C@H]3C(=O)[O-])CC2)=C1	REAL300004673230	1	47	0.0	-49.88	354.75	9.86	-40.02
CC1=C(C(=O)N2CC[NH+](CC3=CC(C)=CC=C3)CC2)C=C(C(=O)[O-])S1	REAL300004673231	1	47	0.0	-69.02	380.20	10.84	-58.18
CC1=CC=CC(C[NH+]2CCN(C(=O)CCC3=CC=CN=C3C(=O)[O-])CC2)=C1	REAL300004673234	1	52	0.0	-73.55	402.84	10.84	-62.71
CC1=CC=CC(C[NH+]2CCN(C(=O)C34CC(C(=O)[O-])(C3)CO4)CC2)=C1	REAL300004673235	1	49	0.0	-71.70	377.27	9.23	-62.47
CC1=CC=CC(C[NH+]2CCN(C(=O)/C=C/C3=CC=C(C(=O)[O-])C=C3)CC2)=C1	REAL300004673236	1	51	0.0	-83.63	402.61	12.51	-71.12
CC1=CC=CC(C[NH+]2CCN(C(=O)C3(C(=O)[O-])CC3C)CC2)=C1	REAL300004673237	1	47	0.0	-57.91	361.59	10.27	-47.64
CC1=CC=CC(C[NH+]2CCN(C(=O)C3(C(=O)[O-])CC4(CCC4)C3)CC2)=C1	REAL300004673238	1	54	0.0	-53.59	394.76	11.66	-41.93
CC1=CC=CC(C[NH+]2CCN(C(=O)C3=C(C(=O)[O-])C=NN3C)CC2)=C1	REAL300004673239	1	47	0.0	-66.94	375.96	8.72	-58.22
CC1=CC=CC(C[NH+]2CCN(C(=O)C3=CC4=C(N3)C(C(=O)[O-])=CS4)CC2)=C1	REAL300004673240	1	48	0.0	-68.66	391.38	10.61	-58.05
CC1=CC=CC(C[NH+]2CCN(C(=O)C3=CC4=C(C=C(C(=O)[O-])S4)N3)CC2)=C1	REAL300004673241	1	48	0.0	-80.91	391.60	10.74	-70.17
CC1=CC=CC(C[NH+]2CCN(C(=O)C3=CC4=C(N3)C(C(=O)[O-])=CO4)CC2)=C1	REAL300004673242	1	48	0.0	-70.58	382.72	9.75	-60.83
CC1=CC=CC(C[NH+]2CCN(C(=O)C3=CC=CC(C(=O)[O-])=C3C)CC2)=C1	REAL300004673243	1	50	0.0	-78.72	382.30	11.52	-67.20
CC1=CC=CC(C[NH+]2CCN(C(=O)C=CC3=CC=C(C(=O)[O-])N=C3)CC2)=C1	REAL300004673244	1	50	0.0	-83.87	398.71	10.80	-73.07
C=C1CCC1(C(=O)[O-])C(=O)N1CC[NH+](CC2=CC=CC(C)=C2)CC1	REAL300004673245	1	48	0.0	-61.15	364.07	10.26	-50.89
CC1=CC=CC(C[NH+]2CCN(C(=O)[C@@H]3[C@H]4CC[C@H](O4)[C@@H]3C(=O)[O-])CC2)=C1	REAL300004673247	1	52	0.0	-70.27	388.34	9.60	-60.67
CC1=CC=CC(C[NH+]2CCN(C(=O)C3=CC=CC4=C(C(=O)[O-])C=CC=C34)CC2)=C1	REAL300004673248	1	53	0.0	-81.67	409.42	13.17	-68.50
CC1=CC=CC(C[NH+]2CCN(C(=O)[C@@]3(C(C)C)C[C@H]3C(=O)[O-])CC2)=C1	REAL300004673249	1	53	0.0	-50.19	388.97	10.96	-39.23
CC1=CC=CC(C[NH+]2CCN(C(=O)CC3=CC=C(C(=O)[O-])C=C3C)CC2)=C1	REAL300004673250	1	53	0.0	-92.56	410.59	12.51	-80.05
CC1=CC=CC(C[NH+]2CCN(C(=O)CC3=CC(C(=O)[O-])=CS3)CC2)=C1	REAL300004673251	1	47	0.0	-85.11	385.68	11.24	-73.87
CC1=CC=CC(C[NH+]2CCN(C(=O)CC3=CC=C(C(=O)[O-])C(F)=C3)CC2)=C1	REAL300004673252	1	50	0.0	-93.98	398.42	12.07	-81.91
CC1=CC=CC(C[NH+]2CCN(C(=O)[C@H]3[C@@H](C(=O)[O-])C3(C)C)CC2)=C1	REAL300004673253	1	50	0.0	-74.56	375.34	10.90	-63.66
CC1=CC=CC(C[NH+]2CCN(C(=O)C34CCC(C(=O)[O-])(CC3)CC4)CC2)=C1	REAL300004673255	1	57	0.0	-81.31	403.99	11.70	-69.61
CC1=NC2=CC=CC=C2N1CCCNC(=O)C[N@@H+]1CCCC(C(=O)[O-])C1	REAL300004673365	0	52	0.0	-56.65	406.64	9.54	-47.11
CC1=NC2=CC=CC=C2N1CCCNC(=O)C[N@H+]1CCCC(C(=O)[O-])C1	REAL300004673365	1	52	0.0	-57.23	406.44	9.53	-47.70
NS(=O)(=O)C1=CC=C(CNC(=O)C[N@@H+]2CCCC(C(=O)[O-])C2)S1	REAL300004673498	1	42	0.0	-53.38	357.14	1.50	-51.88
NS(=O)(=O)C1=CC=C(CNC(=O)C[N@H+]2CCCC(C(=O)[O-])C2)S1	REAL300004673498	1	42	0.0	-57.36	363.28	1.53	-55.83
O=C([O-])C1CCC[N@H+](CC(=O)NCC2=CN3C=CC=CC3=N2)C1	REAL300004673598	0	43	0.0	-52.70	343.68	7.92	-44.78
O=C([O-])C1CCC[N@@H+](CC(=O)NCC2=CN3C=CC=CC3=N2)C1	REAL300004673598	1	43	0.0	-49.91	337.49	7.90	-42.01
CC1=CC=CC=C1C[NH+]1CCN(C(=O)C2=CC=C(C(=O)[O-])C=C2)CC1	REAL300004673636	1	47	0.0	-75.80	363.62	11.06	-64.74
CC1=CC=CC=C1C[NH+]1CCN(C(=O)C2=CC=CC(OCC(=O)[O-])=C2)CC1	REAL300004673637	1	51	0.0	-82.80	393.53	11.19	-71.61
CC1=CC=CC=C1C[NH+]1CCN(C(=O)C2=CC=CC(C(=O)[O-])=C2)CC1	REAL300004673638	1	47	0.0	-84.46	361.65	11.00	-73.46
CC1=CC=CC=C1C[NH+]1CCN(C(=O)C2=CC=CC(C(=O)[O-])=N2)CC1	REAL300004673640	1	46	0.0	-52.99	359.76	10.08	-42.91
CC1=CC=CC=C1C[NH+]1CCN(C(=O)C2=CC=CC=C2SC(C)C(=O)[O-])CC1	REAL300004673641	1	54	0.0	-71.29	422.60	12.90	-58.39
CC1=CC=CC=C1C[NH+]1CCN(C(=O)CCC2=CC=C(C(=O)[O-])C=C2)CC1	REAL300004673642	1	53	0.0	-81.72	410.27	12.89	-68.83
CC1=CC=CC=C1C[NH+]1CCN(C(=O)C2=CC=NC(C(=O)[O-])=C2)CC1	REAL300004673643	1	46	0.0	-89.00	358.03	9.22	-79.78
CC1=CC=CC=C1C[NH+]1CCN(C(=O)C=CC2=CC=C(C(=O)[O-])C=C2)CC1	REAL300004673644	1	51	0.0	-82.64	397.62	12.57	-70.07
CC1=CC=CC=C1C[NH+]1CCN(C(=O)C2=CC(C(=O)[O-])=CC([N+](=O)[O-])=C2)CC1	REAL300004673645	1	49	0.0	-61.44	390.24	11.66	-49.78
CC1=CC=CC=C1C[NH+]1CCN(C(=O)C2=CC(C(=O)[O-])=CC([N+](=O)[O-])=C2)CC1	REAL300004673646	1	49	0.0	-61.44	390.24	11.66	-49.78
CC1=CC=CC=C1C[NH+]1CCN(C(=O)CCC2=CC=CC=C2C(=O)[O-])CC1	REAL300004673648	1	53	0.0	-72.42	401.38	12.62	-59.80
CC1=CC=CC=C1C[NH+]1CCN(C(=O)C2=CC(C)=C(OCC(=O)[O-])C(C)=C2)CC1	REAL300004673649	1	57	0.0	-79.64	437.15	12.81	-66.83
CC1=CC=CC=C1C[NH+]1CCN(C(=O)CC2=CC=CC(C(=O)[O-])=C2)CC1	REAL300004673650	1	50	0.0	-88.17	388.86	12.07	-76.10
CC1=CC=CC=C1C[NH+]1CCN(C(=O)C2(C(=O)[O-])CC2)CC1	REAL300004673651	1	44	0.0	-66.63	338.67	9.58	-57.05
CC1=CC=CC=C1C[NH+]1CCN(C(=O)C2(C(=O)[O-])CC2)CC1	REAL300004673652	1	44	0.0	-66.63	338.67	9.58	-57.05
CC1=CC=CC=C1C[NH+]1CCN(C(=O)C2CCCC(C(=O)[O-])C2)CC1	REAL300004673653	1	53	0.0	-85.95	386.03	11.39	-74.56
CC1=CC=CC=C1C[NH+]1CCN(C(=O)C2=CC=C(C(=O)[O-])N=C2)CC1	REAL300004673654	1	46	0.0	-76.80	357.47	9.14	-67.66
CC1=CC=CC=C1C[NH+]1CCN(C(=O)C2=CC=C(C(=O)[O-])C=N2)CC1	REAL300004673655	1	46	0.0	-63.99	359.05	10.11	-53.88
CC1=CC=CC=C1C[NH+]1CCN(C(=O)CC(C)(C)CC(=O)[O-])CC1	REAL300004673656	1	52	0.0	-75.58	373.36	10.83	-64.75
CC1=CC=CC=C1C[NH+]1CCN(C(=O)C2=CC=C(C(=O)[O-])C=C2F)CC1	REAL300004673657	1	47	0.0	-76.17	366.67	11.07	-65.10
CC1=CC=CC=C1C[NH+]1CCN(C(=O)C2=CN=C(C(=O)[O-])C=N2)CC1	REAL300004673658	1	45	0.0	-67.65	354.60	8.24	-59.41
CC1=CC=CC=C1C[NH+]1CCN(C(=O)[C@H]2CC[C@H](C(=O)[O-])CC2)CC1	REAL300004673659	1	53	0.0	-76.51	388.52	11.45	-65.06
CC1=CC=CC=C1C[NH+]1CCN(C(=O)C2CCC(C(=O)[O-])CC2)CC1	REAL300004673660	1	53	0.0	-77.62	387.77	11.38	-66.24
CC1=CC=CC=C1C[NH+]1CCN(C(=O)CC2=CC=C(C(=O)[O-])C=C2)CC1	REAL300004673661	1	50	0.0	-89.64	388.87	12.08	-77.56
CC1=CC=CC=C1C[NH+]1CCN(C(=O)CN2C=C(C(=O)[O-])N=N2)CC1	REAL300004673662	1	46	0.0	-91.01	366.03	8.00	-83.01
CC1=CC=CC=C1C[NH+]1CCN(C(=O)C2=CC=C(C(=O)[O-])C(C)=N2)CC1	REAL300004673663	1	49	0.0	-66.35	379.31	10.70	-55.65
CC1=CC=CC=C1C[NH+]1CCN(C(=O)C2=CC=C(C(=O)[O-])C=C2)CC1	REAL300004673664	1	47	0.0	-75.80	363.62	11.06	-64.74
CC1=CC=CC=C1C[NH+]1CCN(C(=O)[C@H]2CC[C@@H](C(=O)[O-])C2)CC1	REAL300004673665	1	50	0.0	-84.26	367.92	10.72	-73.54
CC1=CC=CC=C1C[NH+]1CCN(C(=O)C2=CC=CC(CC(=O)[O-])=C2)CC1	REAL300004673666	1	50	0.0	-82.66	384.25	11.76	-70.90
CC1=CC=CC=C1C[NH+]1CCN(C(=O)C2=C(CC(=O)[O-])OC=C2)CC1	REAL300004673667	1	47	0.0	-82.28	364.22	10.03	-72.25
CC1=COC(CC(=O)[O-])=C1C(=O)N1CC[NH+](CC2=CC=CC=C2C)CC1	REAL300004673668	1	50	0.0	-42.91	384.23	10.54	-32.37
CC1=CC=CC=C1C[NH+]1CCN(C(=O)C2=CC(C(=O)[O-])=CC=N2)CC1	REAL300004673669	1	46	0.0	-74.89	359.23	10.13	-64.76
CC1=CC=CC=C1C[NH+]1CCN(C(=O)C23CC(C(=O)[O-])(C2)C3)CC1	REAL300004673670	1	48	0.0	-75.79	362.24	10.72	-65.07
CC1=CC=CC=C1C[NH+]1CCN(C(=O)C2(C(=O)[O-])CCC2)CC1	REAL300004673671	1	47	0.0	-56.68	345.26	9.95	-46.73
CC1=CC=CC=C1C[NH+]1CCN(C(=O)C(C)(C)C(=O)[O-])CC1	REAL300004673672	1	46	0.0	-47.73	333.99	9.26	-38.47
CC1=CC=CC=C1C[NH+]1CCN(C(=O)CC2CCC(C(=O)[O-])CC2)CC1	REAL300004673673	1	56	0.0	-72.75	400.66	12.06	-60.69
CC1=CC=CC=C1C[NH+]1CCN(C(=O)C23CCC(C(=O)[O-])(CC2)C3)CC1	REAL300004673674	1	54	0.0	-86.85	390.34	11.50	-75.35
CC1=CC=CC=C1C[NH+]1CCN(C(=O)C23CCC(C(=O)[O-])(CC2)CC3)CC1	REAL300004673675	1	57	0.0	-80.78	398.67	11.65	-69.13
CC1=CC=CC=C1C[NH+]1CCN(C(=O)CC(C)(C)CC(=O)[O-])CC1	REAL300004673676	1	52	0.0	-75.58	373.36	10.83	-64.75
CC1=CC=CC=C1C[NH+]1CCN(C(=O)CCCC(=O)[O-])CC1	REAL300004673677	1	46	0.0	-78.44	351.00	10.00	-68.44
CC1=CC=CC=C1C[NH+]1CCN(C(=O)CC(C)CC(=O)[O-])CC1	REAL300004673678	1	49	0.0	-77.80	363.61	10.46	-67.34
CC1=CC=CC=C1C[NH+]1CCN(C(=O)C2=CC=NC3=C(C(=O)[O-])C=NN32)CC1	REAL300004673679	1	49	0.0	-87.77	392.55	10.07	-77.70
CC1=CC=CC=C1C[NH+]1CCN(C(=O)C2=C(CC(=O)[O-])C3=CC=CC=C3N2)CC1	REAL300004673680	1	54	0.0	-75.33	413.30	12.30	-63.03
CC1=CC=CC=C1C[NH+]1CCN(C(=O)C2=NOC(C(=O)[O-])=C2)CC1	REAL300004673681	1	43	0.0	-65.98	341.86	9.22	-56.76
CC1=CC=CC=C1C[NH+]1CCN(C(=O)C2(C(=O)[O-])CCCC2)CC1	REAL300004673682	1	50	0.0	-60.29	359.34	10.40	-49.89
CC1=C(C(=O)N2CC[NH+](CC3=CC=CC=C3C)CC2)C=C(C(=O)[O-])O1	REAL300004673683	1	47	0.0	-66.33	365.57	10.26	-56.07
CC1=CC=CC=C1C[NH+]1CCN(C(=O)CN2C=C(C(=O)[O-])C=N2)CC1	REAL300004673685	1	47	0.0	-86.36	370.91	9.49	-76.87
CC1=CC=CC=C1C[NH+]1CCN(C(=O)C2(C(=O)[O-])CC3(CCC3)C2)CC1	REAL300004673687	1	54	0.0	-52.10	388.92	11.60	-40.50
CC1=CC=CC=C1C[NH+]1CCN(C(=O)C2=CC=C(OCC(=O)[O-])C=C2)CC1	REAL300004673688	1	51	0.0	-76.00	394.62	11.34	-64.66
CC1=CC=CC=C1C[NH+]1CCN(C(=O)CCSCC(=O)[O-])CC1	REAL300004673689	1	47	0.0	-74.01	374.03	10.59	-63.42
CC1=CC=CC=C1C[NH+]1CCN(C(=O)C2=CC=C(C(=O)[O-])C=N2)CC1	REAL300004673690	1	46	0.0	-63.99	359.05	10.11	-53.88
CC1=CC=CC=C1C[NH+]1CCN(C(=O)COCC(=O)[O-])CC1	REAL300004673691	1	44	0.0	-80.58	343.13	9.28	-71.30
CC1=CC=CC=C1C[NH+]1CCN(C(=O)C2=CC(C(=O)[O-])=NN2C)CC1	REAL300004673692	1	47	0.0	-74.33	362.34	8.79	-65.54
CC1=CC=CC=C1C[NH+]1CCN(C(=O)[C@H]2C[C@@H](C)[C@H](C(=O)[O-])O2)CC1	REAL300004673693	1	51	0.0	-81.73	382.85	10.73	-71.00
CC1=CC=CC=C1C[NH+]1CCN(C(=O)C(C)(C)CCC(=O)[O-])CC1	REAL300004673694	1	52	0.0	-82.61	373.61	10.28	-72.33
CC1=CC=CC=C1C[NH+]1CCN(C(=O)C2=CC=C(CC(=O)[O-])C=C2)CC1	REAL300004673695	1	50	0.0	-75.18	385.77	11.84	-63.34
CC1=CC=CC=C1C[NH+]1CCN(C(=O)C2=CC=C(C=CC(=O)[O-])C=C2)CC1	REAL300004673696	1	51	0.0	-82.03	394.55	12.21	-69.82
CC1=CC=CC=C1C[NH+]1CCN(C(=O)C=CC2=CC(C(=O)[O-])=CO2)CC1	REAL300004673697	1	48	0.0	-78.68	382.14	10.82	-67.86
CC1=CC=CC=C1C[NH+]1CCN(C(=O)C2=CC=CC=C2CCC(=O)[O-])CC1	REAL300004673698	1	53	0.0	-69.41	403.64	12.53	-56.88
CC1=CC=CC=C1C[NH+]1CCN(C(=O)COCC2=C(C(=O)[O-])N=CO2)CC1	REAL300004673699	1	50	0.0	-83.49	396.97	7.17	-76.32
CC1=CC=CC=C1C[NH+]1CCN(C(=O)C=CC2=CC=C(C(=O)[O-])O2)CC1	REAL300004673700	1	48	0.0	-69.89	383.61	11.16	-58.73
CC1=CC=CC=C1C[NH+]1CCN(C(=O)[C@H]2CC[C@@H](C(=O)[O-])C2)CC1	REAL300004673701	1	50	0.0	-84.26	367.92	10.72	-73.54
CC1=CC=CC=C1C[NH+]1CCN(C(=O)C2=CC=C(C)C(C(=O)[O-])=C2)CC1	REAL300004673702	1	50	0.0	-85.61	378.17	11.51	-74.10
CC1=CC=CC=C1C[NH+]1CCN(C(=O)C2=CN=CC(C(=O)[O-])=C2)CC1	REAL300004673703	1	46	0.0	-64.97	358.67	9.29	-55.68
CC1=CC=CC=C1C[NH+]1CCN(C(=O)C2=CC(C(=O)[O-])=CN=C2C)CC1	REAL300004673704	1	49	0.0	-67.52	377.35	9.86	-57.66
CC1=CC=CC=C1C[NH+]1CCN(C(=O)CN2C=CC(C(=O)[O-])=N2)CC1	REAL300004673705	1	47	0.0	-98.51	370.27	9.49	-89.02
CC1=CC=CC=C1C[NH+]1CCN(C(=O)CCCN2C=CC(C(=O)[O-])=N2)CC1	REAL300004673706	1	53	0.0	-98.07	413.88	10.94	-87.13
CC1=CC=CC=C1C[NH+]1CCN(C(=O)[C@H]2CC[C@H]2C(=O)[O-])CC1	REAL300004673707	1	47	0.0	-53.77	351.18	10.15	-43.62
CC1=CC=CC=C1C[NH+]1CCN(C(=O)[C@H]2CC[C@@H](CCC(=O)[O-])O2)CC1	REAL300004673708	1	54	0.0	-86.33	404.33	11.15	-75.18
CC1=CC=CC=C1C[NH+]1CCN(C(=O)CC[C@@H]2C[C@H](C(=O)[O-])CO2)CC1	REAL300004673709	1	54	0.0	-76.85	406.35	10.23	-66.62
CC1=CC=CC=C1C[NH+]1CCN(C(=O)[C@H]2CC[C@H]2C(=O)[O-])CC1	REAL300004673710	1	47	0.0	-53.77	351.18	10.15	-43.62
CC1=CC=CC=C1C[NH+]1CCN(C(=O)[C@H]2C[C@H]2C(=O)[O-])CC1	REAL300004673711	1	44	0.0	-80.56	337.31	9.85	-70.71
CC1=C(C(=O)N2CC[NH+](CC3=CC=CC=C3C)CC2)OC(C(=O)[O-])=C1	REAL300004673712	1	47	0.0	-59.45	365.71	10.56	-48.89
CC1=CC=CC=C1C[NH+]1CCN(C(=O)[C@@H]2C3C=CC(CC3)[C@@H]2C(=O)[O-])CC1	REAL300004673713	1	55	0.0	-73.45	386.70	12.68	-60.77
CCC(C(=O)[O-])C(=O)N1CC[NH+](CC2=CC=CC=C2C)CC1	REAL300004673714	1	46	0.0	-50.33	344.45	9.63	-40.70
CC1=CC=CC=C1C[NH+]1CCN(C(=O)C(C(=O)[O-])C(C)C)CC1	REAL300004673715	1	49	0.0	-50.15	360.53	10.21	-39.94
CC1=CC=CC=C1C[NH+]1CCN(C(=O)[C@H]2CCCC[C@H]2C(=O)[O-])CC1	REAL300004673716	1	53	0.0	-70.02	375.67	11.81	-58.21
CC1=CC=CC=C1CN1CCN(C(=O)C[N@@H+]2CCCC(C(=O)[O-])C2)CC1	REAL300004673717	0	55	0.0	-46.46	405.96	9.30	-37.16
CC1=CC=CC=C1CN1CCN(C(=O)C[N@H+]2CCCC(C(=O)[O-])C2)CC1	REAL300004673717	1	55	0.0	-44.70	398.47	9.28	-35.42
CC1=CC=CC=C1C[NH+]1CCN(C(=O)[C@@H]2C[C@H]2C(=O)[O-])CC1	REAL300004673718	1	44	0.0	-72.95	340.02	9.90	-63.05
CC1=CC=CC=C1C[NH+]1CCN(C(=O)C2(C(=O)[O-])CC2C2=CC=CC=C2)CC1	REAL300004673719	1	54	0.0	-57.03	404.05	12.85	-44.18
CC1=CC=CC=C1C[NH+]1CCN(C(=O)C2=C(CC(=O)[O-])C3=CC=CC=C3N2)CC1	REAL300004673720	1	54	0.0	-75.33	413.30	12.30	-63.03
CC1=CC=CC=C1C[NH+]1CCN(C(=O)CN2C=C(C(=O)[O-])C3=CC=CC=C32)CC1	REAL300004673721	1	54	0.0	-99.70	422.22	13.47	-86.23
CC1=CC=CC=C1C[NH+]1CCN(C(=O)C2CC3(CC3C(=O)[O-])C2)CC1	REAL300004673722	1	51	0.0	-85.71	386.98	11.73	-73.98
CC1=CC=CC=C1C[NH+]1CCN(C(=O)[C@H]2C[C@@H](C(=O)[O-])C2)CC1	REAL300004673723	1	47	0.0	-80.43	355.38	10.31	-70.12
CC1=CC=CC=C1C[NH+]1CCN(C(=O)[C@H]2C[C@]2(C(=O)[O-])C(C)C)CC1	REAL300004673724	1	53	0.0	-87.09	394.90	12.35	-74.74
CC1=CC=CC=C1C[NH+]1CCN(C(=O)C2=CC(C(=O)[O-])=CC=C2C)CC1	REAL300004673725	1	50	0.0	-69.82	382.12	11.68	-58.14
CC1=CC=CC=C1C[NH+]1CCN(C(=O)C2CC(C)(C(=O)[O-])C2)CC1	REAL300004673726	1	50	0.0	-67.93	372.34	10.75	-57.18
CC1=CC=CC=C1C[NH+]1CCN(C(=O)C2=C(C(=O)[O-])SC=C2)CC1	REAL300004673727	1	44	0.0	-72.11	352.25	10.94	-61.17
CC1=CC=CC=C1C[NH+]1CCN(C(=O)C2=CC(C(=O)[O-])=NN2)CC1	REAL300004673728	1	44	0.0	-81.64	344.37	7.86	-73.78
CC1=CC=CC=C1C[NH+]1CCN(C(=O)C2=CN=CC(C(=O)[O-])=C2C)CC1	REAL300004673729	1	49	0.0	-72.46	372.08	9.73	-62.73
CCCC(C(=O)[O-])C(=O)N1CC[NH+](CC2=CC=CC=C2C)CC1	REAL300004673730	1	49	0.0	-47.01	358.44	10.29	-36.72
CC1=CC=CC=C1C[NH+]1CCN(C(=O)C2=CC=C(C(=O)[O-])C=C2C)CC1	REAL300004673731	1	50	0.0	-76.36	382.08	11.68	-64.68
CC1=CC=CC=C1C[NH+]1CCN(C(=O)C2=CC=C(C(=O)[O-])C=C2Cl)CC1	REAL300004673732	1	47	0.0	-74.74	375.46	11.47	-63.27
CC1=CC=CC=C1C[NH+]1CCN(C(=O)C2CC3(CC(C(=O)[O-])C3)C2)CC1	REAL300004673733	1	54	0.0	-80.66	404.05	12.18	-68.48
COC1=CC(C(=O)[O-])=NC(C(=O)N2CC[NH+](CC3=CC=CC=C3C)CC2)=C1	REAL300004673734	1	50	0.0	-51.76	389.49	9.40	-42.36
CC1=CC=CC=C1C[NH+]1CCN(C(=O)C2=CC=C(C(=O)[O-])N2C)CC1	REAL300004673735	1	48	0.0	-76.23	363.07	10.30	-65.93
CC1=CC=CC=C1C[NH+]1CCN(C(=O)C2(C(=O)[O-])CC=CC2)CC1	REAL300004673736	1	48	0.0	-59.42	352.63	10.35	-49.07
CC1=CC=CC=C1C[NH+]1CCN(C(=O)C2=CC=C(CCC(=O)[O-])C=C2)CC1	REAL300004673737	1	53	0.0	-75.98	407.17	12.65	-63.33
CC1=NNC(C(=O)N2CC[NH+](CC3=CC=CC=C3C)CC2)=C1C(=O)[O-]	REAL300004673738	1	47	0.0	-77.41	358.74	9.17	-68.24
CC1=CC=CC=C1C[NH+]1CCN(C(=O)CC2(CC(=O)[O-])CC2)CC1	REAL300004673739	1	50	0.0	-65.92	374.09	11.04	-54.88
CC1=CC=CC=C1C[NH+]1CCN(C(=O)C2CC3(C2)C(C(=O)[O-])C3(F)F)CC1	REAL300004673740	1	51	0.0	-76.18	397.91	11.83	-64.35
CC1=CC=CC=C1C[NH+]1CCN(C(=O)C2=CSC(C(=O)[O-])=N2)CC1	REAL300004673741	1	43	0.0	-52.58	350.93	9.07	-43.51
COC(C(=O)[O-])C(=O)N1CC[NH+](CC2=CC=CC=C2C)CC1	REAL300004673742	1	44	0.0	-60.47	334.34	8.70	-51.77
CC1=CC=CC=C1C[NH+]1CCN(C(=O)[C@@]2(C)C[C@H]2C(=O)[O-])CC1	REAL300004673743	1	47	0.0	-82.23	355.44	10.40	-71.83
CC1=C(C(=O)N2CC[NH+](CC3=CC=CC=C3C)CC2)C=C(C(=O)[O-])S1	REAL300004673744	1	47	0.0	-62.88	372.31	10.86	-52.02
CC1=CC=CC=C1C[NH+]1CCN(C(=O)C2=C(F)C=CC(C(=O)[O-])=C2C)CC1	REAL300004673745	1	50	0.0	-67.06	392.55	11.77	-55.29
CC1=CC=CC=C1C[NH+]1CCN(C(=O)CCC2=CC=CN=C2C(=O)[O-])CC1	REAL300004673747	1	52	0.0	-78.72	397.93	10.86	-67.86
CC1=CC=CC=C1C[NH+]1CCN(C(=O)C23CC(C(=O)[O-])(C2)CO3)CC1	REAL300004673748	1	49	0.0	-70.39	371.80	9.26	-61.13
CC1=CC=CC=C1C[NH+]1CCN(C(=O)/C=C/C2=CC=C(C(=O)[O-])C=C2)CC1	REAL300004673749	1	51	0.0	-82.64	397.62	12.57	-70.07
CC1=CC=CC=C1C[NH+]1CCN(C(=O)C2(C(=O)[O-])CC2C)CC1	REAL300004673750	1	47	0.0	-57.29	352.64	10.16	-47.13
CC1=CC=CC=C1C[NH+]1CCN(C(=O)C2(C(=O)[O-])CC3(CCC3)C2)CC1	REAL300004673751	1	54	0.0	-52.10	388.92	11.60	-40.50
CC1=CC=CC=C1C[NH+]1CCN(C(=O)C2=C(C(=O)[O-])C=NN2C)CC1	REAL300004673752	1	47	0.0	-78.32	370.78	8.72	-69.60
CC1=CC=CC=C1C[NH+]1CCN(C(=O)C2=CC3=C(N2)C(C(=O)[O-])=CS3)CC1	REAL300004673753	1	48	0.0	-67.63	385.69	10.64	-56.99
CC1=CC=CC=C1C[NH+]1CCN(C(=O)C2=CC3=C(C=C(C(=O)[O-])S3)N2)CC1	REAL300004673754	1	48	0.0	-79.79	385.89	10.77	-69.02
CC1=CC=CC=C1C[NH+]1CCN(C(=O)C2=CC3=C(N2)C(C(=O)[O-])=CO3)CC1	REAL300004673755	1	48	0.0	-69.52	377.04	9.76	-59.76
CC1=CC=CC=C1C[NH+]1CCN(C(=O)C2=CC=CC(C(=O)[O-])=C2C)CC1	REAL300004673756	1	50	0.0	-77.46	376.74	11.57	-65.89
CC1=CC=CC=C1C[NH+]1CCN(C(=O)C=CC2=CC=C(C(=O)[O-])N=C2)CC1	REAL300004673757	1	50	0.0	-82.91	393.39	10.79	-72.12
C=C1CCC1(C(=O)[O-])C(=O)N1CC[NH+](CC2=CC=CC=C2C)CC1	REAL300004673758	1	48	0.0	-60.11	358.78	10.23	-49.88
CC1=CC=CC=C1C[NH+]1CCN(C(=O)[C@@H]2[C@H]3CC[C@H](O3)[C@@H]2C(=O)[O-])CC1	REAL300004673760	1	52	0.0	-72.62	383.49	9.67	-62.95
CC1=CC=CC=C1C[NH+]1CCN(C(=O)C2=CC=CC3=C(C(=O)[O-])C=CC=C23)CC1	REAL300004673761	1	53	0.0	-80.54	403.02	13.09	-67.45
CC1=CC=CC=C1C[NH+]1CCN(C(=O)[C@@]2(C(C)C)C[C@H]2C(=O)[O-])CC1	REAL300004673762	1	53	0.0	-53.42	387.45	10.96	-42.46
CC1=CC=CC=C1C[NH+]1CCN(C(=O)CC2=CC=C(C(=O)[O-])C=C2C)CC1	REAL300004673763	1	53	0.0	-91.83	405.58	12.52	-79.31
CC1=CC=CC=C1C[NH+]1CCN(C(=O)CC2=CC(C(=O)[O-])=CS2)CC1	REAL300004673764	1	47	0.0	-84.06	380.41	11.21	-72.85
CC1=CC=CC=C1C[NH+]1CCN(C(=O)CC2=CC=C(C(=O)[O-])C(F)=C2)CC1	REAL300004673765	1	50	0.0	-93.11	393.41	12.11	-81.00
CC1=CC=CC=C1C[NH+]1CCN(C(=O)[C@H]2[C@@H](C(=O)[O-])C2(C)C)CC1	REAL300004673766	1	50	0.0	-71.55	370.09	10.92	-60.63
CC1=CC=CC=C1C[NH+]1CCN(C(=O)C2=C3CCCCC3=C(C(=O)[O-])S2)CC1	REAL300004673767	1	54	0.0	-69.91	410.30	12.46	-57.45
CC1=CC=CC=C1C[NH+]1CCN(C(=O)C23CCC(C(=O)[O-])(CC2)CC3)CC1	REAL300004673768	1	57	0.0	-80.78	398.67	11.65	-69.13
O=C([O-])C1CCC[N@H+](CC(=O)N2CCN(CC3=CC=CC(Cl)=C3)CC2)C1	REAL300004673845	0	52	0.0	-44.74	396.94	8.78	-35.96
O=C([O-])C1CCC[N@@H+](CC(=O)N2CCN(CC3=CC=CC(Cl)=C3)CC2)C1	REAL300004673845	1	52	0.0	-48.31	403.67	9.02	-39.29
O=C([O-])C1CCC[N@H+](CC(=O)N2CCN(CC3=C(F)C=CC=C3Cl)CC2)C1	REAL300004673979	0	52	0.0	-45.00	395.00	8.50	-36.50
O=C([O-])C1CCC[N@@H+](CC(=O)N2CCN(CC3=C(F)C=CC=C3Cl)CC2)C1	REAL300004673979	1	52	0.0	-47.10	401.66	8.80	-38.30
O=C([O-])C1CCC[N@H+](CC(=O)N(CC2=CC=NC=C2)CC2=CC=CN=C2)C1	REAL300004674156	0	51	0.0	-53.38	393.35	9.71	-43.67
O=C([O-])C1CCC[N@@H+](CC(=O)N(CC2=CC=NC=C2)CC2=CC=CN=C2)C1	REAL300004674156	1	51	0.0	-50.84	393.02	9.29	-41.55
CC[NH+]1CCN(C2=CC=C(NC(=O)C3=CC=C(C(=O)[O-])C=C3)C=C2)CC1	REAL300004674193	0	49	0.0	-76.95	378.24	8.79	-68.16
CC[NH+]1CCN(C2=CC=C(NC(=O)C3=CC=CC(OCC(=O)[O-])=C3)C=C2)CC1	REAL300004674194	0	53	0.0	-82.33	409.34	9.07	-73.26
CC[NH+]1CCN(C2=CC=C(NC(=O)C3=CC=CC(C(=O)[O-])=C3)C=C2)CC1	REAL300004674195	0	49	0.0	-84.93	378.54	8.77	-76.16
CC[NH+]1CCN(C2=CC=C(NC(=O)C3=CC=C(C(=O)[O-])S3)C=C2)CC1	REAL300004674196	0	46	0.0	-71.82	373.33	7.98	-63.84
CC[NH+]1CCN(C2=CC=C(NC(=O)C3=CC=CC(C(=O)[O-])=N3)C=C2)CC1	REAL300004674197	0	48	0.0	-73.41	377.15	7.10	-66.31
CC[NH+]1CCN(C2=CC=C(NC(=O)CCC3=CC=C(C(=O)[O-])C=C3)C=C2)CC1	REAL300004674198	0	55	0.0	-81.60	424.60	10.27	-71.33
CC[NH+]1CCN(C2=CC=C(NC(=O)C3=CC=NC(C(=O)[O-])=C3)C=C2)CC1	REAL300004674199	0	48	0.0	-86.70	374.62	7.01	-79.69
CC[NH+]1CCN(C2=CC=C(NC(=O)C=CC3=CC=C(C(=O)[O-])C=C3)C=C2)CC1	REAL300004674200	0	53	0.0	-80.34	413.03	9.97	-70.37
CC[NH+]1CCN(C2=CC=C(NC(=O)C3=CC(C(=O)[O-])=CC([N+](=O)[O-])=C3)C=C2)CC1	REAL300004674201	0	51	0.0	-74.72	406.70	9.43	-65.29
CC[NH+]1CCN(C2=CC=C(NC(=O)C3=CC(C(=O)[O-])=CC([N+](=O)[O-])=C3)C=C2)CC1	REAL300004674202	0	51	0.0	-74.72	406.70	9.43	-65.29
CC[NH+]1CCN(C2=CC=C(NC(=O)C3=CC=C(C(=O)[O-])O3)C=C2)CC1	REAL300004674203	0	46	0.0	-70.09	365.46	7.21	-62.88
CC[NH+]1CCN(C2=CC=C(NC(=O)CCC3=CC=CC=C3C(=O)[O-])C=C2)CC1	REAL300004674204	0	55	0.0	-76.89	415.92	10.00	-66.89
CC[NH+]1CCN(C2=CC=C(NC(=O)CC3=CC=CC(C(=O)[O-])=C3)C=C2)CC1	REAL300004674205	0	52	0.0	-84.08	402.94	9.46	-74.62
CC[NH+]1CCN(C2=CC=C(NC(=O)C3(C(=O)[O-])CC3)C=C2)CC1	REAL300004674206	0	46	0.0	-69.00	351.86	7.35	-61.65
CC[NH+]1CCN(C2=CC=C(NC(=O)C3(C(=O)[O-])CC3)C=C2)CC1	REAL300004674207	0	46	0.0	-69.00	351.86	7.35	-61.65
CC[NH+]1CCN(C2=CC=C(NC(=O)C3CCCC(C(=O)[O-])C3)C=C2)CC1	REAL300004674208	0	55	0.0	-83.87	397.90	8.85	-75.02
CC[NH+]1CCN(C2=CC=C(NC(=O)C3=CC=C(C(=O)[O-])N=C3)C=C2)CC1	REAL300004674209	0	48	0.0	-77.17	374.40	7.00	-70.17
CC[NH+]1CCN(C2=CC=C(NC(=O)C3=CC=C(C(=O)[O-])C=N3)C=C2)CC1	REAL300004674210	0	48	0.0	-69.32	376.43	7.09	-62.23
CC[NH+]1CCN(C2=CC=C(NC(=O)CC(C)(C)CC(=O)[O-])C=C2)CC1	REAL300004674211	0	54	0.0	-75.78	387.69	8.21	-67.57
CC[NH+]1CCN(C2=CC=C(NC(=O)C3=CC=C(C(=O)[O-])C=C3F)C=C2)CC1	REAL300004674212	0	49	0.0	-75.30	383.56	8.89	-66.41
CC[NH+]1CCN(C2=CC=C(NC(=O)C3=CN=C(C(=O)[O-])C=N3)C=C2)CC1	REAL300004674213	0	47	0.0	-71.39	371.23	5.20	-66.19
CC[NH+]1CCN(C2=CC=C(NC(=O)[C@H]3CC[C@H](C(=O)[O-])CC3)C=C2)CC1	REAL300004674214	0	55	0.0	-76.67	405.14	9.06	-67.61
CC[NH+]1CCN(C2=CC=C(NC(=O)C3CCC(C(=O)[O-])CC3)C=C2)CC1	REAL300004674215	0	55	0.0	-76.78	404.61	9.02	-67.76
CC[NH+]1CCN(C2=CC=C(NC(=O)CC3=CC=C(C(=O)[O-])C=C3)C=C2)CC1	REAL300004674216	0	52	0.0	-86.08	402.93	9.47	-76.61
CC[NH+]1CCN(C2=CC=C(NC(=O)CN3C=C(C(=O)[O-])N=N3)C=C2)CC1	REAL300004674217	0	48	0.0	-86.00	380.36	5.45	-80.55
CC[NH+]1CCN(C2=CC=C(NC(=O)C3=CC=C(C(=O)[O-])C(C)=N3)C=C2)CC1	REAL300004674218	0	51	0.0	-69.08	392.76	7.61	-61.47
CC[NH+]1CCN(C2=CC=C(NC(=O)C3=CC=C(C(=O)[O-])C=C3)C=C2)CC1	REAL300004674219	0	49	0.0	-76.95	378.24	8.79	-68.16
CC[NH+]1CCN(C2=CC=C(NC(=O)[C@H]3CC[C@@H](C(=O)[O-])C3)C=C2)CC1	REAL300004674220	0	52	0.0	-83.47	387.22	8.38	-75.09
CC[NH+]1CCN(C2=CC=C(NC(=O)C3=CC=CC(CC(=O)[O-])=C3)C=C2)CC1	REAL300004674221	0	52	0.0	-78.36	401.23	9.58	-68.78
CC[NH+]1CCN(C2=CC=C(NC(=O)C3=C(CC(=O)[O-])OC=C3)C=C2)CC1	REAL300004674222	0	49	0.0	-80.43	381.01	7.69	-72.74
CC[NH+]1CCN(C2=CC=C(NC(=O)C3=C(CC(=O)[O-])OC=C3C)C=C2)CC1	REAL300004674223	0	52	0.0	-78.63	407.84	8.32	-70.31
CC[NH+]1CCN(C2=CC=C(NC(=O)C3=CC(C(=O)[O-])=CC=N3)C=C2)CC1	REAL300004674224	0	48	0.0	-76.09	375.85	7.07	-69.02
CC[NH+]1CCN(C2=CC=C(NC(=O)C34CC(C(=O)[O-])(C3)C4)C=C2)CC1	REAL300004674225	0	50	0.0	-76.53	382.47	8.38	-68.15
CC[NH+]1CCN(C2=CC=C(NC(=O)C3(C(=O)[O-])CCC3)C=C2)CC1	REAL300004674226	0	49	0.0	-69.94	366.08	7.79	-62.15
CC[NH+]1CCN(C2=CC=C(NC(=O)C(C)(C)C(=O)[O-])C=C2)CC1	REAL300004674227	0	48	0.0	-81.60	358.33	7.90	-73.70
CC[NH+]1CCN(C2=CC=C(NC(=O)CC3CCC(C(=O)[O-])CC3)C=C2)CC1	REAL300004674228	0	58	0.0	-82.80	423.06	9.72	-73.08
CC[NH+]1CCN(C2=CC=C(NC(=O)C34CCC(C(=O)[O-])(CC3)C4)C=C2)CC1	REAL300004674229	0	56	0.0	-84.24	413.00	9.21	-75.03
CC[NH+]1CCN(C2=CC=C(NC(=O)C34CCC(C(=O)[O-])(CC3)CC4)C=C2)CC1	REAL300004674230	0	59	0.0	-78.66	422.14	9.66	-69.00
CC[NH+]1CCN(C2=CC=C(NC(=O)CC(C)(C)CC(=O)[O-])C=C2)CC1	REAL300004674231	0	54	0.0	-75.78	387.69	8.21	-67.57
CC[NH+]1CCN(C2=CC=C(NC(=O)CCCC(=O)[O-])C=C2)CC1	REAL300004674232	0	48	0.0	-79.68	365.34	7.39	-72.29
CC[NH+]1CCN(C2=CC=C(NC(=O)CC(C)CC(=O)[O-])C=C2)CC1	REAL300004674233	0	51	0.0	-78.40	377.66	7.84	-70.56
CC[NH+]1CCN(C2=CC=C(NC(=O)C3=CC=NC4=C(C(=O)[O-])C=NN43)C=C2)CC1	REAL300004674234	0	51	0.0	-83.15	400.11	8.09	-75.06
CC[NH+]1CCN(C2=CC=C(NC(=O)C3=NOC(C(=O)[O-])=C3)C=C2)CC1	REAL300004674235	0	45	0.0	-66.98	359.90	6.38	-60.60
CC[NH+]1CCN(C2=CC=C(NC(=O)C3(C(=O)[O-])CCCC3)C=C2)CC1	REAL300004674236	0	52	0.0	-72.14	383.23	8.42	-63.72
CC[NH+]1CCN(C2=CC=C(NC(=O)C3=C(C)OC(C(=O)[O-])=C3)C=C2)CC1	REAL300004674237	0	49	0.0	-73.09	382.19	7.97	-65.12
CC[NH+]1CCN(C2=CC=C(NC(=O)C3=CC(C)=C(C(=O)[O-])O3)C=C2)CC1	REAL300004674238	0	49	0.0	-70.74	383.37	7.79	-62.95
CC[NH+]1CCN(C2=CC=C(NC(=O)CN3C=C(C(=O)[O-])C=N3)C=C2)CC1	REAL300004674239	0	49	0.0	-86.33	385.78	6.98	-79.35
CC[NH+]1CCN(C2=CC=C(NC(=O)C3=CC=C(C=CC(=O)[O-])O3)C=C2)CC1	REAL300004674240	0	50	0.0	-73.48	398.09	8.36	-65.12
CC[NH+]1CCN(C2=CC=C(NC(=O)C3(C(=O)[O-])CC4(CCC4)C3)C=C2)CC1	REAL300004674241	0	56	0.0	-69.89	410.42	9.50	-60.39
CC[NH+]1CCN(C2=CC=C(NC(=O)C3=CC=C(OCC(=O)[O-])C=C3)C=C2)CC1	REAL300004674242	0	53	0.0	-75.59	410.05	9.10	-66.49
CC[NH+]1CCN(C2=CC=C(NC(=O)CCSCC(=O)[O-])C=C2)CC1	REAL300004674243	0	49	0.0	-74.86	388.10	7.98	-66.88
CC[NH+]1CCN(C2=CC=C(NC(=O)C3=CC=C(C(=O)[O-])C=N3)C=C2)CC1	REAL300004674244	0	48	0.0	-69.32	376.43	7.09	-62.23
CC[NH+]1CCN(C2=CC=C(NC(=O)COCC(=O)[O-])C=C2)CC1	REAL300004674245	0	46	0.0	-82.29	357.47	6.56	-75.73
CC[NH+]1CCN(C2=CC=C(NC(=O)C3=CC(C(=O)[O-])=NN3C)C=C2)CC1	REAL300004674246	0	49	0.0	-77.01	380.71	6.46	-70.55
CC[NH+]1CCN(C2=CC=C(NC(=O)[C@H]3C[C@@H](C)[C@H](C(=O)[O-])O3)C=C2)CC1	REAL300004674247	0	53	0.0	-82.14	401.41	8.25	-73.89
CC[NH+]1CCN(C2=CC=C(NC(=O)C(C)(C)CCC(=O)[O-])C=C2)CC1	REAL300004674248	0	54	0.0	-80.82	396.54	8.32	-72.50
CC[NH+]1CCN(C2=CC=C(NC(=O)C3=CC=C(CC(=O)[O-])C=C3)C=C2)CC1	REAL300004674249	0	52	0.0	-73.84	401.23	9.59	-64.25
CC[NH+]1CCN(C2=CC=C(NC(=O)C3=CC=C(C=CC(=O)[O-])C=C3)C=C2)CC1	REAL300004674250	0	53	0.0	-77.48	411.12	10.12	-67.36
CC[NH+]1CCN(C2=CC=C(NC(=O)C=CC3=CC(C(=O)[O-])=CO3)C=C2)CC1	REAL300004674251	0	50	0.0	-78.13	398.09	8.28	-69.85
CC[NH+]1CCN(C2=CC=C(NC(=O)C3=CC=CC=C3CCC(=O)[O-])C=C2)CC1	REAL300004674252	0	55	0.0	-80.14	414.05	10.36	-69.78
CC[NH+]1CCN(C2=CC=C(NC(=O)COCC3=C(C(=O)[O-])N=CO3)C=C2)CC1	REAL300004674253	0	52	0.0	-87.10	411.30	4.45	-82.65
CC[NH+]1CCN(C2=CC=C(NC(=O)C=CC3=CC=C(C(=O)[O-])O3)C=C2)CC1	REAL300004674254	0	50	0.0	-75.91	398.84	8.60	-67.31
CC[NH+]1CCN(C2=CC=C(NC(=O)[C@H]3CC[C@@H](C(=O)[O-])C3)C=C2)CC1	REAL300004674255	0	52	0.0	-83.47	387.22	8.38	-75.09
CC[NH+]1CCN(C2=CC=C(NC(=O)C3=CC=C(C)C(C(=O)[O-])=C3)C=C2)CC1	REAL300004674256	0	52	0.0	-84.46	394.59	9.31	-75.15
CC[NH+]1CCN(C2=CC=C(NC(=O)C3=CN=CC(C(=O)[O-])=C3)C=C2)CC1	REAL300004674257	0	48	0.0	-77.88	373.42	6.99	-70.89
CC[NH+]1CCN(C2=CC=C(NC(=O)C3=CC(C(=O)[O-])=CN=C3C)C=C2)CC1	REAL300004674258	0	51	0.0	-68.47	389.56	7.65	-60.82
CC[NH+]1CCN(C2=CC=C(NC(=O)CN3C=CC(C(=O)[O-])=N3)C=C2)CC1	REAL300004674259	0	49	0.0	-98.01	385.11	6.99	-91.02
CC[NH+]1CCN(C2=CC=C(NC(=O)CCCN3C=CC(C(=O)[O-])=N3)C=C2)CC1	REAL300004674260	0	55	0.0	-95.61	428.22	8.32	-87.29
CC[NH+]1CCN(C2=CC=C(NC(=O)[C@H]3CC[C@H]3C(=O)[O-])C=C2)CC1	REAL300004674261	0	49	0.0	-72.32	367.63	7.70	-64.62
CC[NH+]1CCN(C2=CC=C(NC(=O)[C@H]3CC[C@@H](CCC(=O)[O-])O3)C=C2)CC1	REAL300004674262	0	56	0.0	-85.69	422.60	8.70	-76.99
CC[NH+]1CCN(C2=CC=C(NC(=O)CC[C@@H]3C[C@H](C(=O)[O-])CO3)C=C2)CC1	REAL300004674263	0	56	0.0	-77.56	421.84	7.63	-69.93
CC[NH+]1CCN(C2=CC=C(NC(=O)[C@H]3CC[C@H]3C(=O)[O-])C=C2)CC1	REAL300004674264	0	49	0.0	-72.32	367.63	7.70	-64.62
CC[NH+]1CCN(C2=CC=C(NC(=O)[C@H]3C[C@H]3C(=O)[O-])C=C2)CC1	REAL300004674265	0	46	0.0	-83.53	350.55	8.16	-75.37
CC[NH+]1CCN(C2=CC=C(NC(=O)C3=C(C)C=C(C(=O)[O-])O3)C=C2)CC1	REAL300004674266	0	49	0.0	-70.56	382.79	7.85	-62.71
CC[NH+]1CCN(C2=CC=C(NC(=O)[C@@H]3C4C=CC(CC4)[C@@H]3C(=O)[O-])C=C2)CC1	REAL300004674267	0	57	0.0	-65.13	401.10	9.98	-55.15
CCC(C(=O)[O-])C(=O)NC1=CC=C(N2CC[NH+](CC)CC2)C=C1	REAL300004674268	0	48	0.0	-71.24	362.94	7.21	-64.03
CC[NH+]1CCN(C2=CC=C(NC(=O)C(C(=O)[O-])C(C)C)C=C2)CC1	REAL300004674269	0	51	0.0	-70.22	379.50	7.79	-62.43
CC[NH+]1CCN(C2=CC=C(NC(=O)[C@H]3CCCC[C@H]3C(=O)[O-])C=C2)CC1	REAL300004674270	0	55	0.0	-78.55	391.45	9.41	-69.14
CC[NH+]1CCN(C2=CC=C(NC(=O)CN3CCCC(C(=O)[O-])C3)C=C2)CC1	REAL300004674271	1	57	0.0	-74.08	417.73	6.82	-67.26
CC[NH+]1CCN(C2=CC=C(NC(=O)[C@@H]3C[C@H]3C(=O)[O-])C=C2)CC1	REAL300004674272	0	46	0.0	-75.88	355.14	7.36	-68.52
CC[NH+]1CCN(C2=CC=C(NC(=O)C3(C(=O)[O-])CC3C3=CC=CC=C3)C=C2)CC1	REAL300004674273	0	56	0.0	-66.65	418.09	10.59	-56.06
CC[NH+]1CCN(C2=CC=C(NC(=O)C3CC4(CC4C(=O)[O-])C3)C=C2)CC1	REAL300004674274	0	53	0.0	-76.44	399.62	9.12	-67.32
CC[NH+]1CCN(C2=CC=C(NC(=O)[C@H]3C[C@@H](C(=O)[O-])C3)C=C2)CC1	REAL300004674275	0	49	0.0	-78.70	370.35	7.80	-70.90
CC[NH+]1CCN(C2=CC=C(NC(=O)[C@H]3C[C@]3(C(=O)[O-])C(C)C)C=C2)CC1	REAL300004674276	0	55	0.0	-89.87	408.21	9.92	-79.95
CC[NH+]1CCN(C2=CC=C(NC(=O)C3=CC(C(=O)[O-])=CC=C3C)C=C2)CC1	REAL300004674277	0	52	0.0	-72.27	395.10	9.50	-62.77
CC[NH+]1CCN(C2=CC=C(NC(=O)C3CC(C)(C(=O)[O-])C3)C=C2)CC1	REAL300004674278	0	52	0.0	-72.80	387.70	8.20	-64.60
CC[NH+]1CCN(C2=CC=C(NC(=O)C3=C(C(=O)[O-])SC=C3)C=C2)CC1	REAL300004674279	0	46	0.0	-82.96	366.14	8.68	-74.28
CC[NH+]1CCN(C2=CC=C(NC(=O)C3=CC(C(=O)[O-])=NN3)C=C2)CC1	REAL300004674280	0	46	0.0	-79.13	362.91	5.24	-73.89
CC[NH+]1CCN(C2=CC=C(NC(=O)C3=NNC(C(=O)[O-])=C3)C=C2)CC1	REAL300004674280	1	46	0.0	-68.81	364.12	5.18	-63.63
CC[NH+]1CCN(C2=CC=C(NC(=O)C3=CN=CC(C(=O)[O-])=C3C)C=C2)CC1	REAL300004674281	0	51	0.0	-74.06	385.15	7.59	-66.47
CCCC(C(=O)[O-])C(=O)NC1=CC=C(N2CC[NH+](CC)CC2)C=C1	REAL300004674282	0	51	0.0	-68.62	378.02	8.12	-60.50
CC[NH+]1CCN(C2=CC=C(NC(=O)C3=CC=C(C(=O)[O-])C=C3C)C=C2)CC1	REAL300004674283	0	52	0.0	-76.02	395.09	9.50	-66.52
CC[NH+]1CCN(C2=CC=C(NC(=O)C3=CC=C(C(=O)[O-])C=C3Cl)C=C2)CC1	REAL300004674284	0	49	0.0	-73.95	391.52	9.32	-64.63
CC[NH+]1CCN(C2=CC=C(NC(=O)C3CC4(CC(C(=O)[O-])C4)C3)C=C2)CC1	REAL300004674285	0	56	0.0	-78.49	419.22	9.65	-68.84
CC[NH+]1CCN(C2=CC=C(NC(=O)C3=CC(OC)=CC(C(=O)[O-])=N3)C=C2)CC1	REAL300004674286	0	52	0.0	-70.87	406.37	6.38	-64.49
CC[NH+]1CCN(C2=CC=C(NC(=O)C3=CC=C(C(=O)[O-])N3C)C=C2)CC1	REAL300004674287	0	50	0.0	-72.27	379.71	8.22	-64.05
CC[NH+]1CCN(C2=CC=C(NC(=O)C3(C(=O)[O-])CC=CC3)C=C2)CC1	REAL300004674288	0	50	0.0	-70.34	374.95	8.28	-62.06
CC[NH+]1CCN(C2=CC=C(NC(=O)C3=CC=C(CCC(=O)[O-])C=C3)C=C2)CC1	REAL300004674289	0	55	0.0	-75.00	422.63	10.39	-64.61
CC[NH+]1CCN(C2=CC=C(NC(=O)C3=NNC(C)=C3C(=O)[O-])C=C2)CC1	REAL300004674290	0	49	0.0	-81.35	376.43	6.62	-74.73
CC[NH+]1CCN(C2=CC=C(NC(=O)CC3(CC(=O)[O-])CC3)C=C2)CC1	REAL300004674291	0	52	0.0	-74.01	389.69	8.60	-65.41
CC[NH+]1CCN(C2=CC=C(NC(=O)C3CC4(C3)C(C(=O)[O-])C4(F)F)C=C2)CC1	REAL300004674292	0	53	0.0	-76.41	412.61	9.29	-67.12
CC[NH+]1CCN(C2=CC=C(NC(=O)C3=CSC(C(=O)[O-])=N3)C=C2)CC1	REAL300004674293	0	45	0.0	-69.55	367.92	5.94	-63.61
CC[NH+]1CCN(C2=CC=C(NC(=O)C(OC)C(=O)[O-])C=C2)CC1	REAL300004674294	0	46	0.0	-73.40	354.86	6.41	-66.99
CC[NH+]1CCN(C2=CC=C(NC(=O)[C@@]3(C)C[C@H]3C(=O)[O-])C=C2)CC1	REAL300004674295	0	49	0.0	-89.35	368.39	8.80	-80.55
CC[NH+]1CCN(C2=CC=C(NC(=O)C3=C(C)SC(C(=O)[O-])=C3)C=C2)CC1	REAL300004674296	0	49	0.0	-71.94	388.69	8.65	-63.29
CC[NH+]1CCN(C2=CC=C(NC(=O)C3=C(F)C=CC(C(=O)[O-])=C3C)C=C2)CC1	REAL300004674297	0	52	0.0	-71.58	407.02	9.22	-62.36
CC[NH+]1CCN(C2=CC=C(NC(=O)CCC3=CC=CN=C3C(=O)[O-])C=C2)CC1	REAL300004674298	0	54	0.0	-80.05	411.31	8.24	-71.81
CC[NH+]1CCN(C2=CC=C(NC(=O)C34CC(C(=O)[O-])(C3)CO4)C=C2)CC1	REAL300004674299	0	51	0.0	-70.94	388.99	6.40	-64.54
CC[NH+]1CCN(C2=CC=C(NC(=O)C(C)C(=O)[O-])C=C2)CC1	REAL300004674300	0	45	0.0	-81.30	339.09	7.31	-73.99
CC[NH+]1CCN(C2=CC=C(NC(=O)/C=C/C3=CC=C(C(=O)[O-])C=C3)C=C2)CC1	REAL300004674301	0	53	0.0	-79.78	413.54	10.01	-69.77
CC[NH+]1CCN(C2=CC=C(NC(=O)C3(C(=O)[O-])CC3C)C=C2)CC1	REAL300004674302	0	49	0.0	-68.78	370.02	7.97	-60.81
CC[NH+]1CCN(C2=CC=C(NC(=O)C3(C(=O)[O-])CC4(CCC4)C3)C=C2)CC1	REAL300004674303	0	56	0.0	-69.89	410.42	9.50	-60.39
CC[NH+]1CCN(C2=CC=C(NC(=O)C3=C(C(=O)[O-])C=NN3C)C=C2)CC1	REAL300004674304	0	49	0.0	-77.92	384.90	6.25	-71.67
CC[NH+]1CCN(C2=CC=C(NC(=O)C3=CC4=C(N3)C(C(=O)[O-])=CS4)C=C2)CC1	REAL300004674305	0	50	0.0	-72.70	404.22	7.83	-64.87
CC[NH+]1CCN(C2=CC=C(NC(=O)C3=CC4=C(C=C(C(=O)[O-])S4)N3)C=C2)CC1	REAL300004674306	0	50	0.0	-76.63	404.40	7.98	-68.65
CC[NH+]1CCN(C2=CC=C(NC(=O)C3=CC4=C(N3)C(C(=O)[O-])=CO4)C=C2)CC1	REAL300004674307	0	50	0.0	-72.85	395.58	6.98	-65.87
CC[NH+]1CCN(C2=CC=C(NC(=O)C3=CC=CC(C(=O)[O-])=C3C)C=C2)CC1	REAL300004674308	0	52	0.0	-80.09	388.63	9.34	-70.75
CC[NH+]1CCN(C2=CC=C(NC(=O)C=CC3=CC=C(C(=O)[O-])N=C3)C=C2)CC1	REAL300004674309	0	52	0.0	-82.22	408.80	8.20	-74.02
C=C1CCC1(C(=O)[O-])C(=O)NC1=CC=C(N2CC[NH+](CC)CC2)C=C1	REAL300004674310	0	50	0.0	-70.92	378.21	8.22	-62.70
CC[NH+]1CCN(C2=CC=C(NC(=O)C3=CC(C(=O)[O-])=CS3)C=C2)CC1	REAL300004674311	0	46	0.0	-79.31	372.26	7.84	-71.47
CC[NH+]1CCN(C2=CC=C(NC(=O)[C@@H]3[C@H]4CC[C@H](O4)[C@@H]3C(=O)[O-])C=C2)CC1	REAL300004674312	0	54	0.0	-75.81	398.93	7.17	-68.64
CC[NH+]1CCN(C2=CC=C(NC(=O)[C@@]3(C(C)C)C[C@H]3C(=O)[O-])C=C2)CC1	REAL300004674313	0	55	0.0	-79.07	408.30	8.84	-70.23
CC[NH+]1CCN(C2=CC=C(NC(=O)CC3=CC=C(C(=O)[O-])C=C3C)C=C2)CC1	REAL300004674314	0	55	0.0	-87.08	419.63	9.94	-77.14
CC[NH+]1CCN(C2=CC=C(NC(=O)CC3=CC(C(=O)[O-])=CS3)C=C2)CC1	REAL300004674315	0	49	0.0	-85.42	395.25	8.64	-76.78
CC[NH+]1CCN(C2=CC=C(NC(=O)CC3=CC=C(C(=O)[O-])C(F)=C3)C=C2)CC1	REAL300004674316	0	52	0.0	-88.37	407.48	9.49	-78.88
CC[NH+]1CCN(C2=CC=C(NC(=O)[C@H]3[C@@H](C(=O)[O-])C3(C)C)C=C2)CC1	REAL300004674317	0	52	0.0	-74.28	385.67	8.37	-65.91
CC[NH+]1CCN(C2=CC=C(NC(=O)C34CCC(C(=O)[O-])(CC3)CC4)C=C2)CC1	REAL300004674318	0	59	0.0	-78.66	422.14	9.66	-69.00
C[NH+]1CCN(C2=CC=C(NC(=O)C3=CC=C(C(=O)[O-])C=C3)C=C2)CC1	REAL300004674319	0	46	0.0	-78.29	361.01	8.15	-70.14
C[NH+]1CCN(C2=CC=C(NC(=O)C3=CC=CC(OCC(=O)[O-])=C3)C=C2)CC1	REAL300004674320	0	50	0.0	-83.52	392.10	8.43	-75.09
C[NH+]1CCN(C2=CC=C(NC(=O)C3=CC=CC(C(=O)[O-])=C3)C=C2)CC1	REAL300004674321	0	46	0.0	-86.75	361.03	8.15	-78.60
C[NH+]1CCN(C2=CC=C(NC(=O)C3=CC=C(C(=O)[O-])S3)C=C2)CC1	REAL300004674322	0	43	0.0	-73.76	355.30	7.32	-66.44
C[NH+]1CCN(C2=CC=C(NC(=O)C3=CC=CC(C(=O)[O-])=N3)C=C2)CC1	REAL300004674323	0	45	0.0	-74.97	359.41	6.42	-68.55
CC(SC1=CC=CC=C1C(=O)NC1=CC=C(N2CC[NH+](C)CC2)C=C1)C(=O)[O-]	REAL300004674324	0	53	0.0	-83.08	415.50	9.98	-73.10
C[NH+]1CCN(C2=CC=C(NC(=O)CCC3=CC=C(C(=O)[O-])C=C3)C=C2)CC1	REAL300004674325	0	52	0.0	-82.78	407.10	9.64	-73.14
C[NH+]1CCN(C2=CC=C(NC(=O)C3=CC=NC(C(=O)[O-])=C3)C=C2)CC1	REAL300004674326	0	45	0.0	-88.51	357.40	6.37	-82.14
C[NH+]1CCN(C2=CC=C(NC(=O)C=CC3=CC=C(C(=O)[O-])C=C3)C=C2)CC1	REAL300004674327	0	50	0.0	-82.17	395.81	9.34	-72.83
C[NH+]1CCN(C2=CC=C(NC(=O)C3=CC(C(=O)[O-])=CC([N+](=O)[O-])=C3)C=C2)CC1	REAL300004674328	0	48	0.0	-76.57	389.46	8.79	-67.78
C[NH+]1CCN(C2=CC=C(NC(=O)C3=CC(C(=O)[O-])=CC([N+](=O)[O-])=C3)C=C2)CC1	REAL300004674329	0	48	0.0	-76.57	389.46	8.79	-67.78
C[NH+]1CCN(C2=CC=C(NC(=O)C3=CC=C(C(=O)[O-])O3)C=C2)CC1	REAL300004674330	0	43	0.0	-71.70	347.44	6.55	-65.15
C[NH+]1CCN(C2=CC=C(NC(=O)CCC3=CC=CC=C3C(=O)[O-])C=C2)CC1	REAL300004674331	0	52	0.0	-77.86	398.48	9.37	-68.49
CC1=CC(C(=O)NC2=CC=C(N3CC[NH+](C)CC3)C=C2)=CC(C)=C1OCC(=O)[O-]	REAL300004674332	0	56	0.0	-79.83	436.40	9.97	-69.86
C[NH+]1CCN(C2=CC=C(NC(=O)CC3=CC=CC(C(=O)[O-])=C3)C=C2)CC1	REAL300004674333	0	49	0.0	-85.29	385.71	8.82	-76.47
C[NH+]1CCN(C2=CC=C(NC(=O)C3(C(=O)[O-])CC3)C=C2)CC1	REAL300004674334	0	43	0.0	-68.66	332.04	6.69	-61.97
C[NH+]1CCN(C2=CC=C(NC(=O)C3(C(=O)[O-])CC3)C=C2)CC1	REAL300004674335	0	43	0.0	-68.66	332.04	6.69	-61.97
C[NH+]1CCN(C2=CC=C(NC(=O)C3CCCC(C(=O)[O-])C3)C=C2)CC1	REAL300004674336	0	52	0.0	-85.54	380.68	8.21	-77.33
C[NH+]1CCN(C2=CC=C(NC(=O)C3=CC=C(C(=O)[O-])N=C3)C=C2)CC1	REAL300004674337	0	45	0.0	-78.96	357.18	6.36	-72.60
C[NH+]1CCN(C2=CC=C(NC(=O)C3=CC=C(C(=O)[O-])C=N3)C=C2)CC1	REAL300004674338	0	45	0.0	-70.79	358.70	6.41	-64.38
C[NH+]1CCN(C2=CC=C(NC(=O)CC(C)(C)CC(=O)[O-])C=C2)CC1	REAL300004674339	0	51	0.0	-77.00	370.18	7.58	-69.42
C[NH+]1CCN(C2=CC=C(NC(=O)C3=CC=C(C(=O)[O-])C=C3F)C=C2)CC1	REAL300004674340	0	46	0.0	-76.72	365.84	8.21	-68.51
C[NH+]1CCN(C2=CC=C(NC(=O)C3=CN=C(C(=O)[O-])C=N3)C=C2)CC1	REAL300004674341	0	44	0.0	-72.63	354.00	4.57	-68.06
C[NH+]1CCN(C2=CC=C(NC(=O)[C@H]3CC[C@H](C(=O)[O-])CC3)C=C2)CC1	REAL300004674342	0	52	0.0	-77.35	386.05	8.36	-68.99
C[NH+]1CCN(C2=CC=C(NC(=O)C3CCC(C(=O)[O-])CC3)C=C2)CC1	REAL300004674343	0	52	0.0	-77.95	387.36	8.38	-69.57
C[NH+]1CCN(C2=CC=C(NC(=O)CC3=CC=C(C(=O)[O-])C=C3)C=C2)CC1	REAL300004674344	0	49	0.0	-87.14	385.97	8.82	-78.32
C[NH+]1CCN(C2=CC=C(NC(=O)CN3C=C(C(=O)[O-])N=N3)C=C2)CC1	REAL300004674345	0	45	0.0	-87.40	363.14	4.81	-82.59
CC1=NC(C(=O)NC2=CC=C(N3CC[NH+](C)CC3)C=C2)=CC=C1C(=O)[O-]	REAL300004674346	0	48	0.0	-70.30	374.80	6.94	-63.36
C[NH+]1CCN(C2=CC=C(NC(=O)C3=CC=C(C(=O)[O-])C=C3)C=C2)CC1	REAL300004674347	0	46	0.0	-78.29	361.01	8.15	-70.14
C[NH+]1CCN(C2=CC=C(NC(=O)[C@H]3CC[C@@H](C(=O)[O-])C3)C=C2)CC1	REAL300004674348	0	49	0.0	-80.64	368.87	7.69	-72.95
C[NH+]1CCN(C2=CC=C(NC(=O)C3=CC=CC(CC(=O)[O-])=C3)C=C2)CC1	REAL300004674349	0	49	0.0	-81.11	383.50	8.90	-72.21
C[NH+]1CCN(C2=CC=C(NC(=O)C3=C(CC(=O)[O-])OC=C3)C=C2)CC1	REAL300004674350	0	46	0.0	-82.02	363.78	7.05	-74.97
CC1=COC(CC(=O)[O-])=C1C(=O)NC1=CC=C(N2CC[NH+](C)CC2)C=C1	REAL300004674351	0	49	0.0	-80.01	390.61	7.68	-72.33
C[NH+]1CCN(C2=CC=C(NC(=O)C3=CC(C(=O)[O-])=CC=N3)C=C2)CC1	REAL300004674352	0	45	0.0	-77.39	358.62	6.43	-70.96
C[NH+]1CCN(C2=CC=C(NC(=O)C34CC(C(=O)[O-])(C3)C4)C=C2)CC1	REAL300004674353	0	47	0.0	-76.91	364.47	7.72	-69.19
C[NH+]1CCN(C2=CC=C(NC(=O)C3(C(=O)[O-])CCC3)C=C2)CC1	REAL300004674354	0	46	0.0	-71.52	348.33	7.11	-64.41
C[NH+]1CCN(C2=CC=C(NC(=O)C(C)(C)C(=O)[O-])C=C2)CC1	REAL300004674355	0	45	0.0	-83.06	340.95	7.24	-75.82
C[NH+]1CCN(C2=CC=C(NC(=O)CC3CCC(C(=O)[O-])CC3)C=C2)CC1	REAL300004674356	0	55	0.0	-80.84	405.84	9.08	-71.76
C[NH+]1CCN(C2=CC=C(NC(=O)C34CCC(C(=O)[O-])(CC3)C4)C=C2)CC1	REAL300004674357	0	53	0.0	-84.22	394.99	8.55	-75.67
C[NH+]1CCN(C2=CC=C(NC(=O)C34CCC(C(=O)[O-])(CC3)CC4)C=C2)CC1	REAL300004674358	0	56	0.0	-79.17	404.63	9.04	-70.13
C[NH+]1CCN(C2=CC=C(NC(=O)CC(C)(C)CC(=O)[O-])C=C2)CC1	REAL300004674359	0	51	0.0	-77.00	370.18	7.58	-69.42
C[NH+]1CCN(C2=CC=C(NC(=O)CCCC(=O)[O-])C=C2)CC1	REAL300004674360	0	45	0.0	-81.00	348.11	6.75	-74.25
CC(CC(=O)[O-])CC(=O)NC1=CC=C(N2CC[NH+](C)CC2)C=C1	REAL300004674361	0	48	0.0	-79.62	360.42	7.20	-72.42
C[NH+]1CCN(C2=CC=C(NC(=O)C3=CC=NC4=C(C(=O)[O-])C=NN43)C=C2)CC1	REAL300004674362	0	48	0.0	-84.66	382.88	7.45	-77.21
C[NH+]1CCN(C2=CC=C(NC(=O)C3=C(CC(=O)[O-])C4=CC=CC=C4N3)C=C2)CC1	REAL300004674363	0	53	0.0	-89.11	413.17	8.86	-80.25
C[NH+]1CCN(C2=CC=C(NC(=O)C3=NOC(C(=O)[O-])=C3)C=C2)CC1	REAL300004674364	0	42	0.0	-69.35	342.16	5.70	-63.65
C[NH+]1CCN(C2=CC=C(NC(=O)C3(C(=O)[O-])CCCC3)C=C2)CC1	REAL300004674365	0	49	0.0	-71.97	363.16	7.83	-64.14
CC1=C(C(=O)NC2=CC=C(N3CC[NH+](C)CC3)C=C2)C=C(C(=O)[O-])O1	REAL300004674366	0	46	0.0	-74.38	364.19	7.30	-67.08
CC1=C(C(=O)[O-])OC(C(=O)NC2=CC=C(N3CC[NH+](C)CC3)C=C2)=C1	REAL300004674367	0	46	0.0	-72.65	365.65	7.11	-65.54
C[NH+]1CCN(C2=CC=C(NC(=O)CN3C=C(C(=O)[O-])C=N3)C=C2)CC1	REAL300004674368	0	46	0.0	-86.02	367.77	6.31	-79.71
C[NH+]1CCN(C2=CC=C(NC(=O)C3=CC=C(C=CC(=O)[O-])O3)C=C2)CC1	REAL300004674369	0	47	0.0	-74.86	380.86	7.72	-67.14
C[NH+]1CCN(C2=CC=C(NC(=O)C3(C(=O)[O-])CC4(CCC4)C3)C=C2)CC1	REAL300004674370	0	53	0.0	-71.11	391.96	8.79	-62.32
C[NH+]1CCN(C2=CC=C(NC(=O)C3=CC=C(OCC(=O)[O-])C=C3)C=C2)CC1	REAL300004674371	0	50	0.0	-77.90	392.32	8.42	-69.48
C[NH+]1CCN(C2=CC=C(NC(=O)CCSCC(=O)[O-])C=C2)CC1	REAL300004674372	0	46	0.0	-76.02	370.86	7.34	-68.68
C[NH+]1CCN(C2=CC=C(NC(=O)C3=CC=C(C(=O)[O-])C=N3)C=C2)CC1	REAL300004674373	0	45	0.0	-70.79	358.70	6.41	-64.38
C[NH+]1CCN(C2=CC=C(NC(=O)COCC(=O)[O-])C=C2)CC1	REAL300004674374	0	43	0.0	-83.47	339.96	5.92	-77.55
CN1N=C(C(=O)[O-])C=C1C(=O)NC1=CC=C(N2CC[NH+](C)CC2)C=C1	REAL300004674375	0	46	0.0	-78.40	363.47	5.82	-72.58
C[C@@H]1C[C@H](C(=O)NC2=CC=C(N3CC[NH+](C)CC3)C=C2)O[C@H]1C(=O)[O-]	REAL300004674376	0	50	0.0	-85.39	383.28	7.57	-77.82
C[NH+]1CCN(C2=CC=C(NC(=O)C(C)(C)CCC(=O)[O-])C=C2)CC1	REAL300004674377	0	51	0.0	-82.07	379.03	7.69	-74.38
C[NH+]1CCN(C2=CC=C(NC(=O)C3=CC=C(CC(=O)[O-])C=C3)C=C2)CC1	REAL300004674378	0	49	0.0	-76.09	383.48	8.91	-67.18
C[NH+]1CCN(C2=CC=C(NC(=O)C3=CC=C(C=CC(=O)[O-])C=C3)C=C2)CC1	REAL300004674379	0	50	0.0	-79.77	393.38	9.43	-70.34
C[NH+]1CCN(C2=CC=C(NC(=O)C=CC3=CC(C(=O)[O-])=CO3)C=C2)CC1	REAL300004674380	0	47	0.0	-78.53	380.35	7.60	-70.93
C[NH+]1CCN(C2=CC=C(NC(=O)C3=CC=CC=C3CCC(=O)[O-])C=C2)CC1	REAL300004674381	0	52	0.0	-81.06	396.14	9.70	-71.36
C[NH+]1CCN(C2=CC=C(NC(=O)COCC3=C(C(=O)[O-])N=CO3)C=C2)CC1	REAL300004674382	0	49	0.0	-88.26	394.07	3.81	-84.45
C[NH+]1CCN(C2=CC=C(NC(=O)C=CC3=CC=C(C(=O)[O-])O3)C=C2)CC1	REAL300004674383	0	47	0.0	-77.51	381.88	7.96	-69.55
C[NH+]1CCN(C2=CC=C(NC(=O)[C@H]3CC[C@@H](C(=O)[O-])C3)C=C2)CC1	REAL300004674384	0	49	0.0	-80.64	368.87	7.69	-72.95
CC1=CC=C(C(=O)NC2=CC=C(N3CC[NH+](C)CC3)C=C2)C=C1C(=O)[O-]	REAL300004674385	0	49	0.0	-85.94	376.82	8.68	-77.26
C[NH+]1CCN(C2=CC=C(NC(=O)C3=CN=CC(C(=O)[O-])=C3)C=C2)CC1	REAL300004674386	0	45	0.0	-79.19	356.47	6.34	-72.85
CC1=NC=C(C(=O)[O-])C=C1C(=O)NC1=CC=C(N2CC[NH+](C)CC2)C=C1	REAL300004674387	0	48	0.0	-69.86	372.32	7.01	-62.85
C[NH+]1CCN(C2=CC=C(NC(=O)CN3C=CC(C(=O)[O-])=N3)C=C2)CC1	REAL300004674388	0	46	0.0	-98.17	367.10	6.32	-91.85
C[NH+]1CCN(C2=CC=C(NC(=O)CCCN3C=CC(C(=O)[O-])=N3)C=C2)CC1	REAL300004674389	0	52	0.0	-96.78	410.99	7.68	-89.10
C[NH+]1CCN(C2=CC=C(NC(=O)[C@H]3CC[C@H]3C(=O)[O-])C=C2)CC1	REAL300004674390	0	46	0.0	-75.55	348.94	6.97	-68.58
C[NH+]1CCN(C2=CC=C(NC(=O)[C@H]3CC[C@@H](CCC(=O)[O-])O3)C=C2)CC1	REAL300004674391	0	53	0.0	-87.11	404.86	8.02	-79.09
C[NH+]1CCN(C2=CC=C(NC(=O)CC[C@@H]3C[C@H](C(=O)[O-])CO3)C=C2)CC1	REAL300004674392	0	53	0.0	-79.16	403.82	6.96	-72.20
C[NH+]1CCN(C2=CC=C(NC(=O)[C@H]3CC[C@H]3C(=O)[O-])C=C2)CC1	REAL300004674393	0	46	0.0	-75.55	348.94	6.97	-68.58
C[NH+]1CCN(C2=CC=C(NC(=O)[C@H]3C[C@H]3C(=O)[O-])C=C2)CC1	REAL300004674394	0	43	0.0	-89.76	333.31	7.52	-82.24
CC1=C(C(=O)NC2=CC=C(N3CC[NH+](C)CC3)C=C2)OC(C(=O)[O-])=C1	REAL300004674395	0	46	0.0	-72.10	365.55	7.21	-64.89
C[NH+]1CCN(C2=CC=C(NC(=O)[C@@H]3C4C=CC(CC4)[C@@H]3C(=O)[O-])C=C2)CC1	REAL300004674396	0	54	0.0	-69.81	383.36	9.30	-60.51
CCC(C(=O)[O-])C(=O)NC1=CC=C(N2CC[NH+](C)CC2)C=C1	REAL300004674397	0	45	0.0	-69.87	339.28	6.71	-63.16
CC(C)C(C(=O)[O-])C(=O)NC1=CC=C(N2CC[NH+](C)CC2)C=C1	REAL300004674398	0	48	0.0	-68.95	357.03	7.19	-61.76
C[NH+]1CCN(C2=CC=C(NC(=O)[C@H]3CCCC[C@H]3C(=O)[O-])C=C2)CC1	REAL300004674399	0	52	0.0	-79.75	374.22	8.77	-70.98
C[NH+]1CCN(C2=CC=C(NC(=O)CN3CCCC(C(=O)[O-])C3)C=C2)CC1	REAL300004674400	1	54	0.0	-75.56	400.50	6.18	-69.38
C[NH+]1CCN(C2=CC=C(NC(=O)[C@@H]3C[C@H]3C(=O)[O-])C=C2)CC1	REAL300004674401	0	43	0.0	-77.37	337.66	6.67	-70.70
C[NH+]1CCN(C2=CC=C(NC(=O)C3(C(=O)[O-])CC3C3=CC=CC=C3)C=C2)CC1	REAL300004674402	0	53	0.0	-67.53	400.86	9.95	-57.58
C[NH+]1CCN(C2=CC=C(NC(=O)C3=C(CC(=O)[O-])C4=CC=CC=C4N3)C=C2)CC1	REAL300004674403	0	53	0.0	-89.11	413.17	8.86	-80.25
C[NH+]1CCN(C2=CC=C(NC(=O)CN3C=C(C(=O)[O-])C4=CC=CC=C43)C=C2)CC1	REAL300004674404	0	53	0.0	-96.62	419.04	10.28	-86.34
C[NH+]1CCN(C2=CC=C(NC(=O)C3CC4(CC4C(=O)[O-])C3)C=C2)CC1	REAL300004674405	0	50	0.0	-77.82	382.39	8.47	-69.35
C[NH+]1CCN(C2=CC=C(NC(=O)[C@H]3C[C@@H](C(=O)[O-])C3)C=C2)CC1	REAL300004674406	0	46	0.0	-82.86	353.04	7.14	-75.72
CC(C)[C@@]1(C(=O)[O-])C[C@@H]1C(=O)NC1=CC=C(N2CC[NH+](C)CC2)C=C1	REAL300004674407	0	52	0.0	-88.01	390.70	9.23	-78.78
CC1=CC=C(C(=O)[O-])C=C1C(=O)NC1=CC=C(N2CC[NH+](C)CC2)C=C1	REAL300004674408	0	49	0.0	-73.54	376.87	8.84	-64.70
C[NH+]1CCN(C2=CC=C(NC(=O)C3CC(C)(C(=O)[O-])C3)C=C2)CC1	REAL300004674409	0	49	0.0	-74.08	370.47	7.56	-66.52
C[NH+]1CCN(C2=CC=C(NC(=O)C3=C(C(=O)[O-])SC=C3)C=C2)CC1	REAL300004674410	0	43	0.0	-86.76	348.40	8.00	-78.76
C[NH+]1CCN(C2=CC=C(NC(=O)C3=CC(C(=O)[O-])=NN3)C=C2)CC1	REAL300004674411	0	43	0.0	-81.68	344.89	4.57	-77.11
CC1=C(C(=O)[O-])C=NC=C1C(=O)NC1=CC=C(N2CC[NH+](C)CC2)C=C1	REAL300004674412	0	48	0.0	-75.23	366.70	6.92	-68.31
CCCC(C(=O)[O-])C(=O)NC1=CC=C(N2CC[NH+](C)CC2)C=C1	REAL300004674413	0	48	0.0	-73.08	367.21	7.35	-65.73
CC1=CC(C(=O)[O-])=CC=C1C(=O)NC1=CC=C(N2CC[NH+](C)CC2)C=C1	REAL300004674414	0	49	0.0	-77.20	377.04	8.83	-68.37
C[NH+]1CCN(C2=CC=C(NC(=O)C3=CC=C(C(=O)[O-])C=C3Cl)C=C2)CC1	REAL300004674415	0	46	0.0	-75.35	373.80	8.63	-66.72
C[NH+]1CCN(C2=CC=C(NC(=O)C3CC4(CC(C(=O)[O-])C4)C3)C=C2)CC1	REAL300004674416	0	53	0.0	-79.72	401.99	9.02	-70.70
COC1=CC(C(=O)[O-])=NC(C(=O)NC2=CC=C(N3CC[NH+](C)CC3)C=C2)=C1	REAL300004674417	0	49	0.0	-72.20	389.14	5.73	-66.47
CN1C(C(=O)[O-])=CC=C1C(=O)NC1=CC=C(N2CC[NH+](C)CC2)C=C1	REAL300004674418	0	47	0.0	-78.29	364.08	7.35	-70.94
C[NH+]1CCN(C2=CC=C(NC(=O)C3(C(=O)[O-])CC=CC3)C=C2)CC1	REAL300004674419	0	47	0.0	-70.85	358.59	7.51	-63.34
C[NH+]1CCN(C2=CC=C(NC(=O)C3=CC=C(CCC(=O)[O-])C=C3)C=C2)CC1	REAL300004674420	0	52	0.0	-77.34	404.88	9.71	-67.63
CC1=C(C(=O)[O-])C(C(=O)NC2=CC=C(N3CC[NH+](C)CC3)C=C2)=NN1	REAL300004674421	0	46	0.0	-82.80	359.21	5.98	-76.82
C[NH+]1CCN(C2=CC=C(NC(=O)CC3(CC(=O)[O-])CC3)C=C2)CC1	REAL300004674422	0	49	0.0	-73.14	372.36	7.91	-65.23
C[NH+]1CCN(C2=CC=C(NC(=O)C3CC4(C3)C(C(=O)[O-])C4(F)F)C=C2)CC1	REAL300004674423	0	50	0.0	-77.69	395.38	8.65	-69.04
C[NH+]1CCN(C2=CC=C(NC(=O)C3=CSC(C(=O)[O-])=N3)C=C2)CC1	REAL300004674424	0	42	0.0	-70.95	350.69	5.30	-65.65
COC(C(=O)[O-])C(=O)NC1=CC=C(N2CC[NH+](C)CC2)C=C1	REAL300004674425	0	43	0.0	-74.70	337.64	5.77	-68.93
C[NH+]1CCN(C2=CC=C(NC(=O)[C@@]3(C)C[C@H]3C(=O)[O-])C=C2)CC1	REAL300004674426	0	46	0.0	-86.38	350.69	8.12	-78.26
CC1=C(C(=O)NC2=CC=C(N3CC[NH+](C)CC3)C=C2)C=C(C(=O)[O-])S1	REAL300004674427	0	46	0.0	-73.29	371.45	8.01	-65.28
CC1=C(C(=O)[O-])C=CC(F)=C1C(=O)NC1=CC=C(N2CC[NH+](C)CC2)C=C1	REAL300004674428	0	49	0.0	-73.70	389.29	8.54	-65.16
C[NH+]1CCN(C2=CC=C(NC(=O)C3=CC4=C(C(=O)[O-])C=CC=C4S3)C=C2)CC1	REAL300004674429	0	49	0.0	-86.77	396.18	9.44	-77.33
C[NH+]1CCN(C2=CC=C(NC(=O)CCC3=CC=CN=C3C(=O)[O-])C=C2)CC1	REAL300004674430	0	51	0.0	-85.77	394.89	7.60	-78.17
C[NH+]1CCN(C2=CC=C(NC(=O)C34CC(C(=O)[O-])(C3)CO4)C=C2)CC1	REAL300004674431	0	48	0.0	-72.40	371.26	5.73	-66.67
C[NH+]1CCN(C2=CC=C(NC(=O)/C=C/C3=CC=C(C(=O)[O-])C=C3)C=C2)CC1	REAL300004674432	0	50	0.0	-82.22	395.80	9.34	-72.88
CC1CC1(C(=O)[O-])C(=O)NC1=CC=C(N2CC[NH+](C)CC2)C=C1	REAL300004674433	0	46	0.0	-70.62	352.29	7.29	-63.33
C[NH+]1CCN(C2=CC=C(NC(=O)C3(C(=O)[O-])CC4(CCC4)C3)C=C2)CC1	REAL300004674434	0	53	0.0	-71.11	391.96	8.79	-62.32
CN1N=CC(C(=O)[O-])=C1C(=O)NC1=CC=C(N2CC[NH+](C)CC2)C=C1	REAL300004674435	0	46	0.0	-84.32	355.42	6.77	-77.55
C[NH+]1CCN(C2=CC=C(NC(=O)C3=CC4=C(N3)C(C(=O)[O-])=CS4)C=C2)CC1	REAL300004674436	0	47	0.0	-74.23	386.20	7.17	-67.06
C[NH+]1CCN(C2=CC=C(NC(=O)C3=CC4=C(C=C(C(=O)[O-])S4)N3)C=C2)CC1	REAL300004674437	0	47	0.0	-78.71	386.38	7.31	-71.40
C[NH+]1CCN(C2=CC=C(NC(=O)C3=CC4=C(N3)C(C(=O)[O-])=CO4)C=C2)CC1	REAL300004674438	0	47	0.0	-74.45	377.54	6.31	-68.14
CC1=C(C(=O)[O-])C=CC=C1C(=O)NC1=CC=C(N2CC[NH+](C)CC2)C=C1	REAL300004674439	0	49	0.0	-81.53	371.39	8.70	-72.83
C[NH+]1CCN(C2=CC=C(NC(=O)C=CC3=CC=C(C(=O)[O-])N=C3)C=C2)CC1	REAL300004674440	0	49	0.0	-83.99	391.58	7.56	-76.43
C=C1CCC1(C(=O)[O-])C(=O)NC1=CC=C(N2CC[NH+](C)CC2)C=C1	REAL300004674441	0	47	0.0	-72.28	360.98	7.58	-64.70
C[NH+]1CCN(C2=CC=C(NC(=O)C3=CC(C(=O)[O-])=CS3)C=C2)CC1	REAL300004674442	0	43	0.0	-82.23	354.24	7.17	-75.06
C[NH+]1CCN(C2=CC=C(NC(=O)[C@@H]3[C@H]4CC[C@H](O4)[C@@H]3C(=O)[O-])C=C2)CC1	REAL300004674443	0	51	0.0	-80.70	381.38	6.32	-74.38
C[NH+]1CCN(C2=CC=C(NC(=O)C3=CC=CC4=C(C(=O)[O-])C=CC=C34)C=C2)CC1	REAL300004674444	0	52	0.0	-83.07	397.41	10.21	-72.86
CC(C)[C@]1(C(=O)NC2=CC=C(N3CC[NH+](C)CC3)C=C2)C[C@H]1C(=O)[O-]	REAL300004674445	0	52	0.0	-80.42	391.06	8.20	-72.22
CC1=CC(C(=O)[O-])=CC=C1CC(=O)NC1=CC=C(N2CC[NH+](C)CC2)C=C1	REAL300004674446	0	52	0.0	-88.15	402.39	9.30	-78.85
C[NH+]1CCN(C2=CC=C(NC(=O)CC3=CC(C(=O)[O-])=CS3)C=C2)CC1	REAL300004674447	0	46	0.0	-84.40	377.24	7.97	-76.43
C[NH+]1CCN(C2=CC=C(NC(=O)CC3=CC=C(C(=O)[O-])C(F)=C3)C=C2)CC1	REAL300004674448	0	49	0.0	-89.90	390.24	8.86	-81.04
C[NH+]1CCN(C2=CC=C(NC(=O)[C@H]3[C@@H](C(=O)[O-])C3(C)C)C=C2)CC1	REAL300004674449	0	49	0.0	-75.70	367.94	7.69	-68.01
C[NH+]1CCN(C2=CC=C(NC(=O)C3=C4CCCCC4=C(C(=O)[O-])S3)C=C2)CC1	REAL300004674450	0	53	0.0	-75.23	410.02	9.70	-65.53
C[NH+]1CCN(C2=CC=C(NC(=O)C34CCC(C(=O)[O-])(CC3)CC4)C=C2)CC1	REAL300004674451	0	56	0.0	-79.17	404.63	9.04	-70.13
O=C([O-])C1CCC[N@H+](CC(=O)N2CCN(CCOC3=CC=CC=C3)CC2)C1	REAL300004674530	0	56	0.0	-45.78	411.60	8.07	-37.71
O=C([O-])C1CCC[N@@H+](CC(=O)N2CCN(CCOC3=CC=CC=C3)CC2)C1	REAL300004674530	1	56	0.0	-48.77	419.07	8.51	-40.26
C[NH+]1CCN(C2=CC=CC=C2NC(=O)C2=CC=C(C(=O)[O-])C=C2)CC1	REAL300004674602	0	46	0.0	-75.84	364.06	8.68	-67.16
C[NH+]1CCN(C2=CC=CC=C2NC(=O)C2=CC=CC(OCC(=O)[O-])=C2)CC1	REAL300004674603	0	50	0.0	-87.54	394.34	9.03	-78.51
C[NH+]1CCN(C2=CC=CC=C2NC(=O)C2=CC=CC(C(=O)[O-])=C2)CC1	REAL300004674604	0	46	0.0	-90.42	364.06	8.67	-81.75
C[NH+]1CCN(C2=CC=CC=C2NC(=O)C2=CC=C(C(=O)[O-])S2)CC1	REAL300004674605	0	43	0.0	-68.11	358.35	7.84	-60.27
C[NH+]1CCN(C2=CC=CC=C2NC(=O)C2=CC=CC(C(=O)[O-])=N2)CC1	REAL300004674606	0	45	0.0	-61.35	361.37	7.02	-54.33
C[NH+]1CCN(C2=CC=CC=C2NC(=O)CCC2=CC=C(C(=O)[O-])C=C2)CC1	REAL300004674607	0	52	0.0	-81.66	409.33	10.22	-71.44
C[NH+]1CCN(C2=CC=CC=C2NC(=O)C2=CC=NC(C(=O)[O-])=C2)CC1	REAL300004674608	0	45	0.0	-91.76	359.35	6.97	-84.79
C[NH+]1CCN(C2=CC=CC=C2NC(=O)C=CC2=CC=C(C(=O)[O-])C=C2)CC1	REAL300004674609	0	50	0.0	-81.52	397.75	9.93	-71.59
C[NH+]1CCN(C2=CC=CC=C2NC(=O)C2=CC(C(=O)[O-])=CC([N+](=O)[O-])=C2)CC1	REAL300004674610	0	48	0.0	-78.65	391.41	9.42	-69.23
C[NH+]1CCN(C2=CC=CC=C2NC(=O)C2=CC(C(=O)[O-])=CC([N+](=O)[O-])=C2)CC1	REAL300004674611	0	48	0.0	-78.65	391.41	9.42	-69.23
C[NH+]1CCN(C2=CC=CC=C2NC(=O)C2=CC=C(C(=O)[O-])O2)CC1	REAL300004674612	0	43	0.0	-62.73	349.66	7.16	-55.57
C[NH+]1CCN(C2=CC=CC=C2NC(=O)CCC2=CC=CC=C2C(=O)[O-])CC1	REAL300004674613	0	52	0.0	-78.74	400.45	9.95	-68.79
CC1=CC(C(=O)NC2=CC=CC=C2N2CC[NH+](C)CC2)=CC(C)=C1OCC(=O)[O-]	REAL300004674614	0	56	0.0	-79.37	439.17	10.50	-68.87
C[NH+]1CCN(C2=CC=CC=C2NC(=O)CC2=CC=CC(C(=O)[O-])=C2)CC1	REAL300004674615	0	49	0.0	-92.23	388.75	9.34	-82.89
C[NH+]1CCN(C2=CC=CC=C2NC(=O)C2CCCC(C(=O)[O-])C2)CC1	REAL300004674616	0	52	0.0	-90.99	383.34	8.72	-82.27
C[NH+]1CCN(C2=CC=CC=C2NC(=O)C2=CC=C(C(=O)[O-])N=C2)CC1	REAL300004674617	0	45	0.0	-74.89	359.12	6.97	-67.92
C[NH+]1CCN(C2=CC=CC=C2NC(=O)C2=CC=C(C(=O)[O-])C=N2)CC1	REAL300004674618	0	45	0.0	-65.95	361.47	6.94	-59.01
C[NH+]1CCN(C2=CC=CC=C2NC(=O)CC(C)(C)CC(=O)[O-])CC1	REAL300004674619	0	51	0.0	-78.16	373.23	8.10	-70.06
C[NH+]1CCN(C2=CC=CC=C2NC(=O)C2=CC=C(C(=O)[O-])C=C2F)CC1	REAL300004674620	0	46	0.0	-77.40	367.76	8.82	-68.58
C[NH+]1CCN(C2=CC=CC=C2NC(=O)C2=CN=C(C(=O)[O-])C=N2)CC1	REAL300004674621	0	44	0.0	-68.91	356.23	5.14	-63.77
C[NH+]1CCN(C2=CC=CC=C2NC(=O)[C@H]2CC[C@H](C(=O)[O-])CC2)CC1	REAL300004674622	0	52	0.0	-76.28	388.34	8.95	-67.33
C[NH+]1CCN(C2=CC=CC=C2NC(=O)C2CCC(C(=O)[O-])CC2)CC1	REAL300004674623	0	52	0.0	-76.50	389.15	8.96	-67.54
C[NH+]1CCN(C2=CC=CC=C2NC(=O)CC2=CC=C(C(=O)[O-])C=C2)CC1	REAL300004674624	0	49	0.0	-91.79	387.91	9.43	-82.36
C[NH+]1CCN(C2=CC=CC=C2NC(=O)CN2C=C(C(=O)[O-])N=N2)CC1	REAL300004674625	0	45	0.0	-93.09	365.90	5.34	-87.75
CC1=NC(C(=O)NC2=CC=CC=C2N2CC[NH+](C)CC2)=CC=C1C(=O)[O-]	REAL300004674626	0	48	0.0	-67.86	380.87	7.54	-60.32
C[NH+]1CCN(C2=CC=CC=C2NC(=O)C2=CC=C(C(=O)[O-])C=C2)CC1	REAL300004674627	0	46	0.0	-75.84	364.06	8.68	-67.16
C[NH+]1CCN(C2=CC=CC=C2NC(=O)[C@H]2CC[C@@H](C(=O)[O-])C2)CC1	REAL300004674628	0	49	0.0	-85.29	371.56	8.32	-76.97
C[NH+]1CCN(C2=CC=CC=C2NC(=O)C2=CC=CC(CC(=O)[O-])=C2)CC1	REAL300004674629	0	49	0.0	-85.32	386.25	9.43	-75.89
C[NH+]1CCN(C2=CC=CC=C2NC(=O)C2=C(CC(=O)[O-])OC=C2)CC1	REAL300004674630	0	46	0.0	-87.88	365.71	7.67	-80.21
CC1=COC(CC(=O)[O-])=C1C(=O)NC1=CC=CC=C1N1CC[NH+](C)CC1	REAL300004674631	0	49	0.0	-69.39	393.37	8.22	-61.17
C[NH+]1CCN(C2=CC=CC=C2NC(=O)C2=CC(C(=O)[O-])=CC=N2)CC1	REAL300004674632	0	45	0.0	-78.08	361.66	6.97	-71.11
C[NH+]1CCN(C2=CC=CC=C2NC(=O)CC2CCC(C(=O)[O-])CC2)CC1	REAL300004674633	0	55	0.0	-69.64	399.70	9.41	-60.23
C[NH+]1CCN(C2=CC=CC=C2NC(=O)CC(C)(C)CC(=O)[O-])CC1	REAL300004674634	0	51	0.0	-78.16	373.23	8.10	-70.06
C[NH+]1CCN(C2=CC=CC=C2NC(=O)CCCC(=O)[O-])CC1	REAL300004674635	0	45	0.0	-82.24	350.88	7.28	-74.96
CC(CC(=O)[O-])CC(=O)NC1=CC=CC=C1N1CC[NH+](C)CC1	REAL300004674636	0	48	0.0	-80.44	363.48	7.72	-72.72
C[NH+]1CCN(C2=CC=CC=C2NC(=O)C2=CC=NC3=C(C(=O)[O-])C=NN32)CC1	REAL300004674637	0	48	0.0	-75.50	385.12	8.05	-67.45
C[NH+]1CCN(C2=CC=CC=C2NC(=O)C2=C(CC(=O)[O-])C3=CC=CC=C3N2)CC1	REAL300004674638	0	53	0.0	-89.36	415.38	9.47	-79.89
C[NH+]1CCN(C2=CC=CC=C2NC(=O)C2=NOC(C(=O)[O-])=C2)CC1	REAL300004674639	0	42	0.0	-65.30	344.93	6.24	-59.06
CC1=C(C(=O)NC2=CC=CC=C2N2CC[NH+](C)CC2)C=C(C(=O)[O-])O1	REAL300004674640	0	46	0.0	-66.61	367.23	7.82	-58.79
CC1=C(C(=O)[O-])OC(C(=O)NC2=CC=CC=C2N2CC[NH+](C)CC2)=C1	REAL300004674641	0	46	0.0	-62.27	368.41	7.64	-54.63
C[NH+]1CCN(C2=CC=CC=C2NC(=O)CN2C=C(C(=O)[O-])C=N2)CC1	REAL300004674642	0	46	0.0	-89.11	370.83	6.83	-82.28
C[NH+]1CCN(C2=CC=CC=C2NC(=O)C2=CC=C(C=CC(=O)[O-])O2)CC1	REAL300004674643	0	47	0.0	-64.30	383.60	8.26	-56.04
C[NH+]1CCN(C2=CC=CC=C2NC(=O)C2=CC=C(OCC(=O)[O-])C=C2)CC1	REAL300004674644	0	50	0.0	-76.75	395.08	8.96	-67.79
C[NH+]1CCN(C2=CC=CC=C2NC(=O)CCSCC(=O)[O-])CC1	REAL300004674645	0	46	0.0	-75.27	373.90	7.86	-67.41
C[NH+]1CCN(C2=CC=CC=C2NC(=O)C2=CC=C(C(=O)[O-])C=N2)CC1	REAL300004674646	0	45	0.0	-65.95	361.47	6.94	-59.01
C[NH+]1CCN(C2=CC=CC=C2NC(=O)COCC(=O)[O-])CC1	REAL300004674647	0	43	0.0	-84.83	343.00	6.43	-78.40
CN1N=C(C(=O)[O-])C=C1C(=O)NC1=CC=CC=C1N1CC[NH+](C)CC1	REAL300004674648	0	46	0.0	-70.72	365.92	6.37	-64.35
C[C@@H]1C[C@H](C(=O)NC2=CC=CC=C2N2CC[NH+](C)CC2)O[C@H]1C(=O)[O-]	REAL300004674649	0	50	0.0	-87.34	385.59	8.13	-79.21
C[NH+]1CCN(C2=CC=CC=C2NC(=O)C2=CC=C(CC(=O)[O-])C=C2)CC1	REAL300004674650	0	49	0.0	-75.85	386.26	9.46	-66.39
C[NH+]1CCN(C2=CC=CC=C2NC(=O)C2=CC=C(C=CC(=O)[O-])C=C2)CC1	REAL300004674651	0	50	0.0	-77.77	396.15	9.97	-67.80
C[NH+]1CCN(C2=CC=CC=C2NC(=O)C=CC2=CC(C(=O)[O-])=CO2)CC1	REAL300004674652	0	47	0.0	-78.76	382.29	8.21	-70.55
C[NH+]1CCN(C2=CC=CC=C2NC(=O)COCC2=C(C(=O)[O-])N=CO2)CC1	REAL300004674653	0	49	0.0	-92.30	396.03	4.38	-87.92
C[NH+]1CCN(C2=CC=CC=C2NC(=O)C=CC2=CC=C(C(=O)[O-])O2)CC1	REAL300004674654	0	47	0.0	-71.05	384.65	8.48	-62.57
C[NH+]1CCN(C2=CC=CC=C2NC(=O)[C@H]2CC[C@@H](C(=O)[O-])C2)CC1	REAL300004674655	0	49	0.0	-85.29	371.56	8.32	-76.97
CC1=CC=C(C(=O)NC2=CC=CC=C2N2CC[NH+](C)CC2)C=C1C(=O)[O-]	REAL300004674656	0	49	0.0	-90.37	379.60	9.24	-81.13
C[NH+]1CCN(C2=CC=CC=C2NC(=O)C2=CN=CC(C(=O)[O-])=C2)CC1	REAL300004674657	0	45	0.0	-80.19	359.23	6.87	-73.32
CC1=NC=C(C(=O)[O-])C=C1C(=O)NC1=CC=CC=C1N1CC[NH+](C)CC1	REAL300004674658	0	48	0.0	-59.02	375.12	7.55	-51.47
C[NH+]1CCN(C2=CC=CC=C2NC(=O)CN2C=CC(C(=O)[O-])=N2)CC1	REAL300004674659	0	46	0.0	-99.72	370.15	6.84	-92.88
C[NH+]1CCN(C2=CC=CC=C2NC(=O)CCCN2C=CC(C(=O)[O-])=N2)CC1	REAL300004674660	0	52	0.0	-99.86	413.76	8.21	-91.65
C[NH+]1CCN(C2=CC=CC=C2NC(=O)[C@H]2CC[C@H]2C(=O)[O-])CC1	REAL300004674661	0	46	0.0	-62.42	350.68	7.52	-54.90
C[NH+]1CCN(C2=CC=CC=C2NC(=O)[C@H]2CC[C@@H](CCC(=O)[O-])O2)CC1	REAL300004674662	0	53	0.0	-89.85	400.87	8.78	-81.07
C[NH+]1CCN(C2=CC=CC=C2NC(=O)CC[C@@H]2C[C@H](C(=O)[O-])CO2)CC1	REAL300004674663	0	53	0.0	-78.84	406.88	7.47	-71.37
C[NH+]1CCN(C2=CC=CC=C2NC(=O)[C@H]2CC[C@H]2C(=O)[O-])CC1	REAL300004674664	0	46	0.0	-62.42	350.68	7.52	-54.90
C[NH+]1CCN(C2=CC=CC=C2NC(=O)[C@H]2C[C@H]2C(=O)[O-])CC1	REAL300004674665	0	43	0.0	-90.79	336.04	8.03	-82.76
CC1=C(C(=O)NC2=CC=CC=C2N2CC[NH+](C)CC2)OC(C(=O)[O-])=C1	REAL300004674666	0	46	0.0	-62.00	368.29	7.75	-54.25
C[NH+]1CCN(C2=CC=CC=C2NC(=O)[C@@H]2C3C=CC(CC3)[C@@H]2C(=O)[O-])CC1	REAL300004674667	0	54	0.0	-53.54	386.37	10.11	-43.43
CCC(C(=O)[O-])C(=O)NC1=CC=CC=C1N1CC[NH+](C)CC1	REAL300004674668	0	45	0.0	-66.95	348.77	7.11	-59.84
CC(C)C(C(=O)[O-])C(=O)NC1=CC=CC=C1N1CC[NH+](C)CC1	REAL300004674669	0	48	0.0	-66.84	364.84	7.68	-59.16
C[NH+]1CCN(C2=CC=CC=C2NC(=O)[C@H]2CCCC[C@H]2C(=O)[O-])CC1	REAL300004674670	0	52	0.0	-80.92	377.28	9.29	-71.63
C[NH+]1CCN(C2=CC=CC=C2NC(=O)CN2CCCC(C(=O)[O-])C2)CC1	REAL300004674671	1	54	0.0	-75.62	403.13	6.81	-68.81
C[NH+]1CCN(C2=CC=CC=C2NC(=O)[C@@H]2C[C@H]2C(=O)[O-])CC1	REAL300004674672	0	43	0.0	-72.69	340.46	7.19	-65.50
C[NH+]1CCN(C2=CC=CC=C2NC(=O)C2=C(CC(=O)[O-])C3=CC=CC=C3N2)CC1	REAL300004674673	0	53	0.0	-89.36	415.38	9.47	-79.89
C[NH+]1CCN(C2=CC=CC=C2NC(=O)CN2C=C(C(=O)[O-])C3=CC=CC=C32)CC1	REAL300004674674	0	53	0.0	-98.18	421.26	10.88	-87.30
C[NH+]1CCN(C2=CC=CC=C2NC(=O)C2CC3(CC3C(=O)[O-])C2)CC1	REAL300004674675	0	50	0.0	-68.95	386.46	9.03	-59.92
C[NH+]1CCN(C2=CC=CC=C2NC(=O)[C@H]2C[C@@H](C(=O)[O-])C2)CC1	REAL300004674676	0	46	0.0	-84.09	356.18	7.67	-76.42
CC(C)[C@@]1(C(=O)[O-])C[C@@H]1C(=O)NC1=CC=CC=C1N1CC[NH+](C)CC1	REAL300004674677	0	52	0.0	-92.25	391.61	9.76	-82.49
CC1=CC=C(C(=O)[O-])C=C1C(=O)NC1=CC=CC=C1N1CC[NH+](C)CC1	REAL300004674678	0	49	0.0	-61.68	379.80	9.38	-52.30
C[NH+]1CCN(C2=CC=CC=C2NC(=O)C2CC(C)(C(=O)[O-])C2)CC1	REAL300004674679	0	49	0.0	-67.31	373.19	8.09	-59.22
C[NH+]1CCN(C2=CC=CC=C2NC(=O)C2=CC(C(=O)[O-])=NN2)CC1	REAL300004674680	0	43	0.0	-81.03	347.13	5.15	-75.88
CC1=C(C(=O)[O-])C=NC=C1C(=O)NC1=CC=CC=C1N1CC[NH+](C)CC1	REAL300004674681	0	48	0.0	-77.09	368.67	7.53	-69.56
CCCC(C(=O)[O-])C(=O)NC1=CC=CC=C1N1CC[NH+](C)CC1	REAL300004674682	0	48	0.0	-67.21	370.27	7.89	-59.32
CC1=CC(C(=O)[O-])=CC=C1C(=O)NC1=CC=CC=C1N1CC[NH+](C)CC1	REAL300004674683	0	49	0.0	-75.07	379.79	9.38	-65.69
C[NH+]1CCN(C2=CC=CC=C2NC(=O)C2=CC=C(C(=O)[O-])C=C2Cl)CC1	REAL300004674684	0	46	0.0	-75.39	375.72	9.26	-66.13
C[NH+]1CCN(C2=CC=CC=C2NC(=O)C2CC3(CC(C(=O)[O-])C3)C2)CC1	REAL300004674685	0	53	0.0	-80.86	405.02	9.53	-71.33
COC1=CC(C(=O)[O-])=NC(C(=O)NC2=CC=CC=C2N2CC[NH+](C)CC2)=C1	REAL300004674686	0	49	0.0	-59.66	391.10	6.33	-53.33
CN1C(C(=O)[O-])=CC=C1C(=O)NC1=CC=CC=C1N1CC[NH+](C)CC1	REAL300004674687	0	47	0.0	-67.70	363.40	8.15	-59.55
C[NH+]1CCN(C2=CC=CC=C2NC(=O)C2=CC=C(CCC(=O)[O-])C=C2)CC1	REAL300004674688	0	52	0.0	-77.05	407.66	10.26	-66.79
C[NH+]1CCN(C2=CC=CC=C2NC(=O)CC2(CC(=O)[O-])CC2)CC1	REAL300004674689	0	49	0.0	-69.26	374.73	8.46	-60.80
C[NH+]1CCN(C2=CC=CC=C2NC(=O)C2CC3(C2)C(C(=O)[O-])C3(F)F)CC1	REAL300004674690	0	50	0.0	-75.55	398.15	9.18	-66.37
C[NH+]1CCN(C2=CC=CC=C2NC(=O)C2=CSC(C(=O)[O-])=N2)CC1	REAL300004674691	0	42	0.0	-59.26	353.74	5.81	-53.45
COC(C(=O)[O-])C(=O)NC1=CC=CC=C1N1CC[NH+](C)CC1	REAL300004674692	0	43	0.0	-69.78	339.90	6.26	-63.52
C[NH+]1CCN(C2=CC=CC=C2NC(=O)[C@@]2(C)C[C@H]2C(=O)[O-])CC1	REAL300004674693	0	46	0.0	-83.77	357.26	8.20	-75.57
CC1=C(C(=O)NC2=CC=CC=C2N2CC[NH+](C)CC2)C=C(C(=O)[O-])S1	REAL300004674694	0	46	0.0	-63.71	373.68	8.62	-55.09
C[NH+]1CCN(C2=CC=CC=C2NC(=O)C2=CC3=C(C(=O)[O-])C=CC=C3S2)CC1	REAL300004674695	0	49	0.0	-90.92	398.42	10.02	-80.90
C[NH+]1CCN(C2=CC=CC=C2NC(=O)CCC2=CC=CN=C2C(=O)[O-])CC1	REAL300004674696	0	51	0.0	-76.60	397.72	8.14	-68.46
C[NH+]1CCN(C2=CC=CC=C2NC(=O)/C=C/C2=CC=C(C(=O)[O-])C=C2)CC1	REAL300004674697	0	50	0.0	-81.22	398.57	9.86	-71.36
C[NH+]1CCN(C2=CC=CC=C2NC(=O)C2=CC3=C(N2)C(C(=O)[O-])=CS3)CC1	REAL300004674698	0	47	0.0	-63.26	389.25	7.70	-55.56
C[NH+]1CCN(C2=CC=CC=C2NC(=O)C2=CC3=C(C=C(C(=O)[O-])S3)N2)CC1	REAL300004674699	0	47	0.0	-76.62	388.60	7.92	-68.70
C[NH+]1CCN(C2=CC=CC=C2NC(=O)C2=CC3=C(N2)C(C(=O)[O-])=CO3)CC1	REAL300004674700	0	47	0.0	-65.64	379.79	6.89	-58.75
CC1=C(C(=O)[O-])C=CC=C1C(=O)NC1=CC=CC=C1N1CC[NH+](C)CC1	REAL300004674701	0	49	0.0	-86.19	373.18	9.29	-76.90
C[NH+]1CCN(C2=CC=CC=C2NC(=O)C=CC2=CC=C(C(=O)[O-])N=C2)CC1	REAL300004674702	0	49	0.0	-82.21	393.53	8.14	-74.07
C[NH+]1CCN(C2=CC=CC=C2NC(=O)C2=CC(C(=O)[O-])=CS2)CC1	REAL300004674703	0	43	0.0	-84.06	357.29	7.70	-76.36
C[NH+]1CCN(C2=CC=CC=C2NC(=O)[C@@H]2[C@H]3CC[C@H](O3)[C@@H]2C(=O)[O-])CC1	REAL300004674704	0	51	0.0	-86.65	382.42	7.47	-79.18
C[NH+]1CCN(C2=CC=CC=C2NC(=O)C2=CC=CC3=C(C(=O)[O-])C=CC=C23)CC1	REAL300004674705	0	52	0.0	-83.82	400.08	10.76	-73.06
CC(C)[C@]1(C(=O)NC2=CC=CC=C2N2CC[NH+](C)CC2)C[C@H]1C(=O)[O-]	REAL300004674706	0	52	0.0	-83.45	392.35	8.79	-74.66
CC1=CC(C(=O)[O-])=CC=C1CC(=O)NC1=CC=CC=C1N1CC[NH+](C)CC1	REAL300004674707	0	52	0.0	-92.76	405.46	9.82	-82.94
C[NH+]1CCN(C2=CC=CC=C2NC(=O)CC2=CC(C(=O)[O-])=CS2)CC1	REAL300004674708	0	46	0.0	-90.40	380.29	8.49	-81.91
C[NH+]1CCN(C2=CC=CC=C2NC(=O)CC2=CC=C(C(=O)[O-])C(F)=C2)CC1	REAL300004674709	0	49	0.0	-95.00	392.47	9.44	-85.56
C[NH+]1CCN(C2=CC=CC=C2NC(=O)[C@H]2[C@@H](C(=O)[O-])C2(C)C)CC1	REAL300004674710	0	49	0.0	-54.16	367.12	8.63	-45.53
C[NH+]1CCN(C2=CC=CC=C2NC(=O)C2=C3CCCCC3=C(C(=O)[O-])S2)CC1	REAL300004674711	0	53	0.0	-67.81	413.09	10.21	-57.60
COC1=CC=C(F)C=C1CN1CCN(C(=O)C[N@@H+]2CCCC(C(=O)[O-])C2)CC1	REAL300004674800	0	56	0.0	-49.16	423.68	8.15	-41.01
COC1=CC=C(F)C=C1CN1CCN(C(=O)C[N@H+]2CCCC(C(=O)[O-])C2)CC1	REAL300004674800	1	56	0.0	-44.51	409.28	7.69	-36.82
O=C([O-])C1CCC[N@H+](CC(=O)N2CCN(CC3=CC=NC=C3)CC2)C1	REAL300004674913	0	51	0.0	-46.52	375.18	6.51	-40.01
O=C([O-])C1CCC[N@@H+](CC(=O)N2CCN(CC3=CC=NC=C3)CC2)C1	REAL300004674913	1	51	0.0	-50.26	381.86	6.78	-43.48
O=C([O-])C1=CC=C(C(=O)N2CCN(CC[NH+]3CCCC3)CC2)C=C1	REAL300004675187	0	49	0.0	-73.93	368.61	7.67	-66.26
O=C([O-])COC1=CC=CC(C(=O)N2CCN(CC[NH+]3CCCC3)CC2)=C1	REAL300004675188	0	53	0.0	-80.67	399.69	7.94	-72.73
O=C([O-])C1=CC=CC(C(=O)N2CCN(CC[NH+]3CCCC3)CC2)=C1	REAL300004675189	0	49	0.0	-83.58	368.59	7.65	-75.93
O=C([O-])C1=CC=C(C(=O)N2CCN(CC[NH+]3CCCC3)CC2)S1	REAL300004675190	0	46	0.0	-68.73	362.56	6.89	-61.84
O=C([O-])C1=CC=CC(C(=O)N2CCN(CC[NH+]3CCCC3)CC2)=N1	REAL300004675191	0	48	0.0	-64.30	365.62	6.78	-57.52
CC(SC1=CC=CC=C1C(=O)N1CCN(CC[NH+]2CCCC2)CC1)C(=O)[O-]	REAL300004675192	0	56	0.0	-86.27	421.75	9.36	-76.91
O=C([O-])C1=CC=C(CCC(=O)N2CCN(CC[NH+]3CCCC3)CC2)C=C1	REAL300004675193	0	55	0.0	-78.34	416.53	9.56	-68.78
O=C([O-])C1=CC(C(=O)N2CCN(CC[NH+]3CCCC3)CC2)=CC=N1	REAL300004675194	0	48	0.0	-84.22	365.65	5.93	-78.29
O=C([O-])C1=CC=C(C=CC(=O)N2CCN(CC[NH+]3CCCC3)CC2)C=C1	REAL300004675195	0	53	0.0	-78.32	403.86	9.23	-69.09
O=C([O-])C1=CC(C(=O)N2CCN(CC[NH+]3CCCC3)CC2)=CC([N+](=O)[O-])=C1	REAL300004675196	0	51	0.0	-63.20	396.18	8.26	-54.94
O=C([O-])C1=CC(C(=O)N2CCN(CC[NH+]3CCCC3)CC2)=CC([N+](=O)[O-])=C1	REAL300004675197	0	51	0.0	-63.20	396.18	8.26	-54.94
O=C([O-])C1=NN(C2=CC=CC=C2)C(C(=O)N2CCN(CC[NH+]3CCCC3)CC2)=C1	REAL300004675198	0	56	0.0	-74.38	424.74	8.76	-65.62
O=C([O-])C1=CC=C(C(=O)N2CCN(CC[NH+]3CCCC3)CC2)O1	REAL300004675199	0	46	0.0	-61.47	353.66	6.34	-55.13
O=C([O-])C1=CC=CC=C1CCC(=O)N1CCN(CC[NH+]2CCCC2)CC1	REAL300004675200	0	55	0.0	-73.03	407.88	9.30	-63.73
CC1=CC(C(=O)N2CCN(CC[NH+]3CCCC3)CC2)=CC(C)=C1OCC(=O)[O-]	REAL300004675201	0	59	0.0	-75.94	443.10	9.42	-66.52
O=C([O-])C1=CC=CC(CC(=O)N2CCN(CC[NH+]3CCCC3)CC2)=C1	REAL300004675202	0	52	0.0	-87.62	395.13	8.74	-78.88
O=C([O-])C1CCCC(C(=O)N2CCN(CC[NH+]3CCCC3)CC2)C1	REAL300004675203	0	55	0.0	-82.66	394.95	8.09	-74.57
O=C([O-])C1=CC=C(C(=O)N2CCN(CC[NH+]3CCCC3)CC2)C=N1	REAL300004675204	0	48	0.0	-74.15	364.51	5.80	-68.35
O=C([O-])C1=CC=C(C(=O)N2CCN(CC[NH+]3CCCC3)CC2)N=C1	REAL300004675205	0	48	0.0	-64.62	365.26	6.76	-57.86
CC(C)(CC(=O)[O-])CC(=O)N1CCN(CC[NH+]2CCCC2)CC1	REAL300004675206	0	54	0.0	-75.50	379.62	7.50	-68.00
O=C([O-])C1=CC=C(C(=O)N2CCN(CC[NH+]3CCCC3)CC2)C(F)=C1	REAL300004675207	0	49	0.0	-73.00	375.94	7.70	-65.30
O=C([O-])C1=CN=C(C(=O)N2CCN(CC[NH+]3CCCC3)CC2)C=N1	REAL300004675208	0	47	0.0	-66.85	360.43	4.93	-61.92
O=C([O-])[C@H]1CC[C@H](C(=O)N2CCN(CC[NH+]3CCCC3)CC2)CC1	REAL300004675209	0	55	0.0	-73.33	394.70	8.05	-65.28
O=C([O-])C1CCC(C(=O)N2CCN(CC[NH+]3CCCC3)CC2)CC1	REAL300004675210	0	55	0.0	-85.90	385.00	7.87	-78.03
O=C([O-])C1=CC=C(CC(=O)N2CCN(CC[NH+]3CCCC3)CC2)C=C1	REAL300004675211	0	52	0.0	-87.61	395.13	8.76	-78.85
O=C([O-])C1=CN(CC(=O)N2CCN(CC[NH+]3CCCC3)CC2)N=N1	REAL300004675212	0	48	0.0	-89.81	372.30	4.68	-85.13
CC1=NC(C(=O)N2CCN(CC[NH+]3CCCC3)CC2)=CC=C1C(=O)[O-]	REAL300004675213	0	51	0.0	-68.05	385.45	7.40	-60.65
O=C([O-])C1=CC=C(C(=O)N2CCN(CC[NH+]3CCCC3)CC2)C=C1	REAL300004675214	0	49	0.0	-73.93	368.61	7.67	-66.26
O=C([O-])[C@@H]1CC[C@H](C(=O)N2CCN(CC[NH+]3CCCC3)CC2)C1	REAL300004675215	0	52	0.0	-84.36	373.55	7.36	-77.00
O=C([O-])CC1=CC=CC(C(=O)N2CCN(CC[NH+]3CCCC3)CC2)=C1	REAL300004675216	0	52	0.0	-72.36	392.91	8.50	-63.86
O=C([O-])CC1=C(C(=O)N2CCN(CC[NH+]3CCCC3)CC2)C=CO1	REAL300004675217	0	49	0.0	-82.76	372.39	6.68	-76.08
CC1=COC(CC(=O)[O-])=C1C(=O)N1CCN(CC[NH+]2CCCC2)CC1	REAL300004675218	0	52	0.0	-55.27	390.17	7.19	-48.08
O=C([O-])C1=CC=NC(C(=O)N2CCN(CC[NH+]3CCCC3)CC2)=C1	REAL300004675219	0	48	0.0	-75.87	364.87	6.71	-69.16
O=C([O-])C12CC(C(=O)N3CCN(CC[NH+]4CCCC4)CC3)(C1)C2	REAL300004675220	0	50	0.0	-72.47	367.98	7.33	-65.14
O=C([O-])C1(C(=O)N2CCN(CC[NH+]3CCCC3)CC2)CCC1	REAL300004675221	0	49	0.0	-63.05	351.56	6.62	-56.43
O=C([O-])C1CCC(CC(=O)N2CCN(CC[NH+]3CCCC3)CC2)CC1	REAL300004675222	0	58	0.0	-72.65	406.92	8.73	-63.92
O=C([O-])C12CCC(C(=O)N3CCN(CC[NH+]4CCCC4)CC3)(CC1)C2	REAL300004675223	0	56	0.0	-84.95	394.90	7.89	-77.06
O=C([O-])C12CCC(C(=O)N3CCN(CC[NH+]4CCCC4)CC3)(CC1)CC2	REAL300004675224	0	59	0.0	-75.57	403.12	8.09	-67.48
CC(C)(CC(=O)[O-])CC(=O)N1CCN(CC[NH+]2CCCC2)CC1	REAL300004675225	0	54	0.0	-75.50	379.62	7.50	-68.00
CC(CC(=O)[O-])CC(=O)N1CCN(CC[NH+]2CCCC2)CC1	REAL300004675226	0	51	0.0	-78.45	369.87	7.13	-71.32
O=C([O-])C1=C2N=CC=C(C(=O)N3CCN(CC[NH+]4CCCC4)CC3)N2N=C1	REAL300004675227	0	51	0.0	-86.10	397.94	6.67	-79.43
O=C([O-])CC1=C(C(=O)N2CCN(CC[NH+]3CCCC3)CC2)NC2=CC=CC=C21	REAL300004675228	0	56	0.0	-79.72	421.11	8.83	-70.89
O=C([O-])C1=CC(C(=O)N2CCN(CC[NH+]3CCCC3)CC2)=NO1	REAL300004675229	0	45	0.0	-64.45	347.55	5.79	-58.66
O=C([O-])C1(C(=O)N2CCN(CC[NH+]3CCCC3)CC2)CCCC1	REAL300004675230	0	52	0.0	-66.36	365.61	7.10	-59.26
O=C([O-])C1=CC=C2CCCC(CC(=O)N3CCN(CC[NH+]4CCCC4)CC3)C2=C1	REAL300004675231	0	62	0.0	-70.85	448.72	10.90	-59.95
CC1=C(C(=O)N2CCN(CC[NH+]3CCCC3)CC2)C=C(C(=O)[O-])O1	REAL300004675232	0	49	0.0	-71.11	374.75	6.92	-64.19
CC1=C(C(=O)[O-])OC(C(=O)N2CCN(CC[NH+]3CCCC3)CC2)=C1	REAL300004675233	0	49	0.0	-61.67	371.58	6.92	-54.75
O=C([O-])C1=CN(CC(=O)N2CCN(CC[NH+]3CCCC3)CC2)N=C1	REAL300004675234	0	49	0.0	-85.58	377.17	6.17	-79.41
O=C([O-])C=CC1=CC=C(C(=O)N2CCN(CC[NH+]3CCCC3)CC2)O1	REAL300004675235	0	50	0.0	-64.38	386.49	7.61	-56.77
O=C([O-])C1(C(=O)N2CCN(CC[NH+]3CCCC3)CC2)CC2(CCC2)C1	REAL300004675236	0	56	0.0	-62.63	395.06	8.25	-54.38
O=C([O-])COC1=CC=C(C(=O)N2CCN(CC[NH+]3CCCC3)CC2)C=C1	REAL300004675237	0	53	0.0	-73.78	399.61	7.95	-65.83
O=C([O-])C1=NN(C2=CC=CC=C2)C(C(=O)N2CCN(CC[NH+]3CCCC3)CC2)C1	REAL300004675238	0	58	0.0	-85.38	437.14	8.56	-76.82
O=C([O-])CSCCC(=O)N1CCN(CC[NH+]2CCCC2)CC1	REAL300004675239	0	49	0.0	-72.82	380.30	7.27	-65.55
O=C([O-])C1=CC=C(C(=O)N2CCN(CC[NH+]3CCCC3)CC2)N=C1	REAL300004675240	0	48	0.0	-64.62	365.26	6.76	-57.86
CN1N=C(C(=O)[O-])C=C1C(=O)N1CCN(CC[NH+]2CCCC2)CC1	REAL300004675241	0	49	0.0	-70.82	369.12	5.42	-65.40
C[C@@H]1C[C@H](C(=O)N2CCN(CC[NH+]3CCCC3)CC2)O[C@H]1C(=O)[O-]	REAL300004675242	0	53	0.0	-81.87	387.42	7.18	-74.69
CC(C)(CCC(=O)[O-])C(=O)N1CCN(CC[NH+]2CCCC2)CC1	REAL300004675243	0	54	0.0	-83.04	379.48	7.03	-76.01
O=C([O-])CC1=CC=C(C(=O)N2CCN(CC[NH+]3CCCC3)CC2)C=C1	REAL300004675244	0	52	0.0	-66.51	392.89	8.52	-57.99
O=C([O-])C=CC1=CC=C(C(=O)N2CCN(CC[NH+]3CCCC3)CC2)C=C1	REAL300004675245	0	53	0.0	-75.43	400.67	8.95	-66.48
O=C([O-])C1=COC(C=CC(=O)N2CCN(CC[NH+]3CCCC3)CC2)=C1	REAL300004675246	0	50	0.0	-76.06	388.39	7.48	-68.58
O=C([O-])CCC1=CC=CC=C1C(=O)N1CCN(CC[NH+]2CCCC2)CC1	REAL300004675247	0	55	0.0	-78.65	408.81	9.11	-69.54
O=C([O-])C1=C(COCC(=O)N2CCN(CC[NH+]3CCCC3)CC2)OC=N1	REAL300004675248	0	52	0.0	-86.43	403.25	3.84	-82.59
O=C([O-])C1=CC=C(C=CC(=O)N2CCN(CC[NH+]3CCCC3)CC2)O1	REAL300004675249	0	50	0.0	-71.21	389.29	7.75	-63.46
O=C([O-])[C@@H]1CC[C@H](C(=O)N2CCN(CC[NH+]3CCCC3)CC2)C1	REAL300004675250	0	52	0.0	-84.36	373.55	7.36	-77.00
CC1=CC=C(C(=O)N2CCN(CC[NH+]3CCCC3)CC2)C=C1C(=O)[O-]	REAL300004675251	0	52	0.0	-84.76	383.74	8.19	-76.57
O=C([O-])C1=CN=CC(C(=O)N2CCN(CC[NH+]3CCCC3)CC2)=C1	REAL300004675252	0	48	0.0	-63.24	365.74	5.95	-57.29
CC1=NC=C(C(=O)[O-])C=C1C(=O)N1CCN(CC[NH+]2CCCC2)CC1	REAL300004675253	0	51	0.0	-64.99	383.52	6.53	-58.46
O=C([O-])C1=NN(CC(=O)N2CCN(CC[NH+]3CCCC3)CC2)C=C1	REAL300004675254	0	49	0.0	-99.23	376.55	6.19	-93.04
O=C([O-])C1=NN(CCCC(=O)N2CCN(CC[NH+]3CCCC3)CC2)C=C1	REAL300004675255	0	55	0.0	-98.65	420.15	7.61	-91.04
O=C([O-])[C@@H]1CC[C@@H]1C(=O)N1CCN(CC[NH+]2CCCC2)CC1	REAL300004675256	0	49	0.0	-88.67	354.95	7.89	-80.78
O=C([O-])CC[C@@H]1CC[C@H](C(=O)N2CCN(CC[NH+]3CCCC3)CC2)O1	REAL300004675257	0	56	0.0	-88.18	409.35	7.66	-80.52
O=C([O-])[C@@H]1CO[C@H](CCC(=O)N2CCN(CC[NH+]3CCCC3)CC2)C1	REAL300004675258	0	56	0.0	-77.16	413.01	6.91	-70.25
O=C([O-])[C@@H]1CC[C@@H]1C(=O)N1CCN(CC[NH+]2CCCC2)CC1	REAL300004675259	0	49	0.0	-88.67	354.95	7.89	-80.78
CC1=C(C(=O)N2CCN(CC[NH+]3CCCC3)CC2)OC(C(=O)[O-])=C1	REAL300004675260	0	49	0.0	-61.86	370.81	6.97	-54.89
O=C([O-])[C@H]1C2C=CC(CC2)[C@H]1C(=O)N1CCN(CC[NH+]2CCCC2)CC1	REAL300004675261	0	57	0.0	-77.39	400.15	9.13	-68.26
CC(C)C(C(=O)[O-])C(=O)N1CCN(CC[NH+]2CCCC2)CC1	REAL300004675262	0	51	0.0	-65.86	360.05	6.74	-59.12
O=C([O-])[C@@H]1CCCC[C@@H]1C(=O)N1CCN(CC[NH+]2CCCC2)CC1	REAL300004675263	0	55	0.0	-75.69	381.43	8.30	-67.39
O=C([O-])C1(C(=O)N2CCN(CC[NH+]3CCCC3)CC2)CC1C1=CC=CC=C1	REAL300004675265	0	56	0.0	-72.75	417.29	9.59	-63.16
O=C([O-])CC1=C(C(=O)N2CCN(CC[NH+]3CCCC3)CC2)NC2=CC=CC=C21	REAL300004675266	0	56	0.0	-79.72	421.11	8.83	-70.89
O=C([O-])C1=CN(CC(=O)N2CCN(CC[NH+]3CCCC3)CC2)C2=CC=CC=C12	REAL300004675267	0	56	0.0	-96.99	428.48	10.14	-86.85
O=C([O-])C1CC12CC(C(=O)N1CCN(CC[NH+]3CCCC3)CC1)C2	REAL300004675268	0	53	0.0	-85.96	393.13	8.40	-77.56
O=C([O-])[C@H]1C[C@@H](C(=O)N2CCN(CC[NH+]3CCCC3)CC2)C1	REAL300004675269	0	49	0.0	-81.97	361.09	6.86	-75.11
CC(C)[C@@]1(C(=O)[O-])C[C@@H]1C(=O)N1CCN(CC[NH+]2CCCC2)CC1	REAL300004675270	0	55	0.0	-92.69	396.76	8.91	-83.78
CC1=CC=C(C(=O)[O-])C=C1C(=O)N1CCN(CC[NH+]2CCCC2)CC1	REAL300004675271	0	52	0.0	-69.57	388.45	8.10	-61.47
CC1(C(=O)[O-])CC(C(=O)N2CCN(CC[NH+]3CCCC3)CC2)C1	REAL300004675272	0	52	0.0	-67.73	378.50	7.41	-60.32
O=C([O-])C1=C(C(=O)N2CCN(CC[NH+]3CCCC3)CC2)C=CS1	REAL300004675273	0	46	0.0	-82.04	357.82	7.54	-74.50
O=C([O-])C1=NNC(C(=O)N2CCN(CC[NH+]3CCCC3)CC2)=C1	REAL300004675274	0	46	0.0	-78.92	351.02	4.50	-74.42
CC1=C(C(=O)[O-])C=NC=C1C(=O)N1CCN(CC[NH+]2CCCC2)CC1	REAL300004675275	0	51	0.0	-70.71	378.61	6.38	-64.33
CCCC(C(=O)[O-])C(=O)N1CCN(CC[NH+]2CCCC2)CC1	REAL300004675276	0	51	0.0	-65.16	372.53	7.07	-58.09
CC1=CC(C(=O)[O-])=CC=C1C(=O)N1CCN(CC[NH+]2CCCC2)CC1	REAL300004675277	0	52	0.0	-72.22	388.50	8.11	-64.11
O=C([O-])C1=CC=C(C(=O)N2CCN(CC[NH+]3CCCC3)CC2)C(Cl)=C1	REAL300004675278	0	49	0.0	-71.88	384.57	8.12	-63.76
O=C([O-])C1CC2(C1)CC(C(=O)N1CCN(CC[NH+]3CCCC3)CC1)C2	REAL300004675279	0	56	0.0	-77.78	410.04	8.80	-68.98
COC1=CC(C(=O)[O-])=NC(C(=O)N2CCN(CC[NH+]3CCCC3)CC2)=C1	REAL300004675280	0	52	0.0	-59.14	395.14	6.00	-53.14
CN1C(C(=O)[O-])=CC=C1C(=O)N1CCN(CC[NH+]2CCCC2)CC1	REAL300004675281	0	50	0.0	-74.71	369.47	6.94	-67.77
O=C([O-])C1(C(=O)N2CCN(CC[NH+]3CCCC3)CC2)CC=CC1	REAL300004675282	0	50	0.0	-66.12	358.71	7.02	-59.10
O=C([O-])CCC1=CC=C(C(=O)N2CCN(CC[NH+]3CCCC3)CC2)C=C1	REAL300004675283	0	55	0.0	-71.48	414.29	9.32	-62.16
CC1=NNC(C(=O)N2CCN(CC[NH+]3CCCC3)CC2)=C1C(=O)[O-]	REAL300004675284	0	49	0.0	-68.89	372.03	4.66	-64.23
CC1=C(C(=O)[O-])C(C(=O)N2CCN(CC[NH+]3CCCC3)CC2)=NN1	REAL300004675284	1	49	0.0	-84.94	364.63	6.16	-78.78
O=C([O-])CC1(CC(=O)N2CCN(CC[NH+]3CCCC3)CC2)CC1	REAL300004675285	0	52	0.0	-70.08	384.38	7.82	-62.26
O=C([O-])C1C(F)(F)C12CC(C(=O)N1CCN(CC[NH+]3CCCC3)CC1)C2	REAL300004675286	0	53	0.0	-72.68	403.41	8.49	-64.19
O=C([O-])C1=NC(C(=O)N2CCN(CC[NH+]3CCCC3)CC2)=CS1	REAL300004675287	0	45	0.0	-57.14	356.88	5.70	-51.44
C[C@]1(C(=O)N2CCN(CC[NH+]3CCCC3)CC2)C[C@H]1C(=O)[O-]	REAL300004675288	0	49	0.0	-82.17	357.55	7.56	-74.61
CC1=C(C(=O)N2CCN(CC[NH+]3CCCC3)CC2)C=C(C(=O)[O-])S1	REAL300004675289	0	49	0.0	-67.35	380.04	7.51	-59.84
O=C([O-])C1=CC2=C(S1)SC(C(=O)N1CCN(CC[NH+]3CCCC3)CC1)=C2	REAL300004675290	0	49	0.0	-76.89	396.72	8.15	-68.74
COC1=CC(C(=O)[O-])=C(Cl)C(C(=O)N2CCN(CC[NH+]3CCCC3)CC2)=C1	REAL300004675291	0	53	0.0	-74.94	410.52	7.37	-67.57
CC1=C(C(=O)[O-])C=CC(F)=C1C(=O)N1CCN(CC[NH+]2CCCC2)CC1	REAL300004675292	0	52	0.0	-70.40	398.92	8.42	-61.98
O=C([O-])C1=C2C=C(C(=O)N3CCN(CC[NH+]4CCCC4)CC3)SC2=CC=C1	REAL300004675293	0	52	0.0	-84.82	403.63	8.98	-75.84
O=C([O-])C1=NC=CC=C1CCC(=O)N1CCN(CC[NH+]2CCCC2)CC1	REAL300004675294	0	54	0.0	-82.23	404.03	7.53	-74.70
O=C([O-])C12CC(C(=O)N3CCN(CC[NH+]4CCCC4)CC3)(C1)OC2	REAL300004675295	0	51	0.0	-70.21	377.47	5.82	-64.39
O=C([O-])C1=CC=C(/C=C/C(=O)N2CCN(CC[NH+]3CCCC3)CC2)C=C1	REAL300004675296	0	53	0.0	-78.35	403.85	9.23	-69.12
CC1CC1(C(=O)[O-])C(=O)N1CCN(CC[NH+]2CCCC2)CC1	REAL300004675297	0	49	0.0	-65.04	360.13	6.82	-58.22
O=C([O-])C1(C(=O)N2CCN(CC[NH+]3CCCC3)CC2)CC2(CCC2)C1	REAL300004675298	0	56	0.0	-62.63	395.06	8.25	-54.38
CN1N=CC(C(=O)[O-])=C1C(=O)N1CCN(CC[NH+]2CCCC2)CC1	REAL300004675299	0	49	0.0	-72.42	376.49	5.29	-67.13
O=C([O-])C1=CSC2=C1NC(C(=O)N1CCN(CC[NH+]3CCCC3)CC1)=C2	REAL300004675300	0	50	0.0	-64.94	391.75	7.21	-57.73
O=C([O-])C1=CC2=C(C=C(C(=O)N3CCN(CC[NH+]4CCCC4)CC3)N2)S1	REAL300004675301	0	50	0.0	-75.14	392.02	7.32	-67.82
O=C([O-])C1=COC2=C1NC(C(=O)N1CCN(CC[NH+]3CCCC3)CC1)=C2	REAL300004675302	0	50	0.0	-66.07	383.17	6.33	-59.74
CC1=C(C(=O)[O-])C=CC=C1C(=O)N1CCN(CC[NH+]2CCCC2)CC1	REAL300004675303	0	52	0.0	-77.11	382.92	8.18	-68.93
O=C([O-])C1=CC=C(C=CC(=O)N2CCN(CC[NH+]3CCCC3)CC2)C=N1	REAL300004675304	0	52	0.0	-78.91	399.63	7.46	-71.45
C=C1CCC1(C(=O)[O-])C(=O)N1CCN(CC[NH+]2CCCC2)CC1	REAL300004675305	0	50	0.0	-65.08	358.82	6.84	-58.24
O=C([O-])C1=CSC(C(=O)N2CCN(CC[NH+]3CCCC3)CC2)=C1	REAL300004675306	0	46	0.0	-79.46	361.57	6.72	-72.74
O=C([O-])[C@H]1[C@@H]2CC[C@@H](O2)[C@H]1C(=O)N1CCN(CC[NH+]2CCCC2)CC1	REAL300004675307	0	54	0.0	-80.36	389.33	6.25	-74.11
O=C([O-])C1=CC=CC2=C(C(=O)N3CCN(CC[NH+]4CCCC4)CC3)C=CC=C12	REAL300004675308	0	55	0.0	-76.38	409.74	9.75	-66.63
CC(C)[C@]1(C(=O)N2CCN(CC[NH+]3CCCC3)CC2)C[C@H]1C(=O)[O-]	REAL300004675309	0	55	0.0	-67.46	392.92	7.57	-59.89
CC1=CC(C(=O)[O-])=CC=C1CC(=O)N1CCN(CC[NH+]2CCCC2)CC1	REAL300004675310	0	55	0.0	-88.91	411.82	9.21	-79.70
O=C([O-])C1=CSC(CC(=O)N2CCN(CC[NH+]3CCCC3)CC2)=C1	REAL300004675311	0	49	0.0	-84.14	386.67	7.89	-76.25
O=C([O-])C1=CC=C(CC(=O)N2CCN(CC[NH+]3CCCC3)CC2)C=C1F	REAL300004675312	0	52	0.0	-90.43	399.67	8.78	-81.65
CC1(C)[C@H](C(=O)[O-])[C@@H]1C(=O)N1CCN(CC[NH+]2CCCC2)CC1	REAL300004675313	0	52	0.0	-77.79	375.65	7.50	-70.29
O=C([O-])C1=C2CCCCC2=C(C(=O)N2CCN(CC[NH+]3CCCC3)CC2)S1	REAL300004675314	0	56	0.0	-70.10	419.87	9.20	-60.90
O=C([O-])C12CCC(C(=O)N3CCN(CC[NH+]4CCCC4)CC3)(CC1)CC2	REAL300004675315	0	59	0.0	-75.57	403.12	8.09	-67.48
CC1=NC=CN1C1=CC=C(CNC(=O)C[N@@H+]2CCCC(C(=O)[O-])C2)C=C1F	REAL300004675418	0	50	0.0	-54.40	395.89	9.95	-44.45
CC1=NC=CN1C1=CC=C(CNC(=O)C[N@H+]2CCCC(C(=O)[O-])C2)C=C1F	REAL300004675418	1	50	0.0	-57.73	402.07	9.98	-47.75
O=C([O-])C1CCC[N@H+](CC(=O)NCC2=CC=C(N3C=CN=C3)C(F)=C2)C1	REAL300004675547	0	47	0.0	-56.88	382.62	10.13	-46.75
O=C([O-])C1CCC[N@@H+](CC(=O)NCC2=CC=C(N3C=CN=C3)C(F)=C2)C1	REAL300004675547	1	47	0.0	-53.40	376.41	10.11	-43.29
CC1CC(C)C[NH+](C(C)(C)CNC(=O)C2=CC=C(C(=O)[O-])C=C2)C1	REAL300004675599	0	52	0.0	-69.88	374.11	9.65	-60.23
CC1CC(C)C[NH+](C(C)(C)CNC(=O)C2=CC=CC(OCC(=O)[O-])=C2)C1	REAL300004675600	0	56	0.0	-78.27	411.93	9.90	-68.37
CC1CC(C)C[NH+](C(C)(C)CNC(=O)C2=CC=CC(C(=O)[O-])=C2)C1	REAL300004675601	0	52	0.0	-79.81	373.98	9.63	-70.18
CC1CC(C)C[NH+](C(C)(C)CNC(=O)C2=CC=C(C(=O)[O-])S2)C1	REAL300004675602	0	49	0.0	-61.13	368.41	8.80	-52.33
CC1CC(C)C[NH+](C(C)(C)CNC(=O)C2=CC=CC(C(=O)[O-])=N2)C1	REAL300004675603	0	51	0.0	-51.80	378.97	7.90	-43.90
CC(SC1=CC=CC=C1C(=O)NCC(C)(C)[NH+]1CC(C)CC(C)C1)C(=O)[O-]	REAL300004675604	0	59	0.0	-78.73	433.53	11.38	-67.35
CC1CC(C)C[NH+](C(C)(C)CNC(=O)CCC2=CC=C(C(=O)[O-])C=C2)C1	REAL300004675605	0	58	0.0	-74.49	420.04	11.13	-63.36
CC1CC(C)C[NH+](C(C)(C)CNC(=O)C2=CC=NC(C(=O)[O-])=C2)C1	REAL300004675606	0	51	0.0	-83.41	376.94	7.86	-75.55
CC1CC(C)C[NH+](C(C)(C)CNC(=O)C=CC2=CC=C(C(=O)[O-])C=C2)C1	REAL300004675607	0	56	0.0	-74.46	408.49	10.83	-63.63
CC1CC(C)C[NH+](C(C)(C)CNC(=O)C2=CC(C(=O)[O-])=CC([N+](=O)[O-])=C2)C1	REAL300004675608	0	54	0.0	-54.85	402.14	10.30	-44.55
CC1CC(C)C[NH+](C(C)(C)CNC(=O)C2=CC(C(=O)[O-])=CC([N+](=O)[O-])=C2)C1	REAL300004675609	0	54	0.0	-54.85	402.14	10.30	-44.55
CC1CC(C)C[NH+](C(C)(C)CNC(=O)C2=CC(C(=O)[O-])=NN2C2=CC=CC=C2)C1	REAL300004675610	0	59	0.0	-69.35	432.13	10.67	-58.68
CC1CC(C)C[NH+](C(C)(C)CNC(=O)C2=CC=C(C(=O)[O-])O2)C1	REAL300004675611	0	49	0.0	-54.74	367.29	8.02	-46.72
CC1CC(C)C[NH+](C(C)(C)CNC(=O)CCC2=CC=CC=C2C(=O)[O-])C1	REAL300004675612	0	58	0.0	-64.38	411.48	10.89	-53.49
CC1=CC(C(=O)NCC(C)(C)[NH+]2CC(C)CC(C)C2)=CC(C)=C1OCC(=O)[O-]	REAL300004675613	0	62	0.0	-73.66	455.95	11.45	-62.21
CC1CC(C)C[NH+](C(C)(C)CNC(=O)CC2=CC=CC(C(=O)[O-])=C2)C1	REAL300004675614	0	55	0.0	-79.79	398.65	10.31	-69.48
CC1CC(C)C[NH+](C(C)(C)CNC(=O)C2CCCC(C(=O)[O-])C2)C1	REAL300004675615	0	58	0.0	-78.41	406.97	9.87	-68.54
CC1CC(C)C[NH+](C(C)(C)CNC(=O)C2=CC=C(C(=O)[O-])N=C2)C1	REAL300004675616	0	51	0.0	-69.04	369.85	7.86	-61.18
CC1CC(C)C[NH+](C(C)(C)CNC(=O)C2=CC=C(C(=O)[O-])C=N2)C1	REAL300004675617	0	51	0.0	-58.46	371.52	7.90	-50.56
CC1CC(C)C[NH+](C(C)(C)CNC(=O)CC(C)(C)CC(=O)[O-])C1	REAL300004675618	0	57	0.0	-68.04	383.13	9.06	-58.98
CC1CC(C)C[NH+](C(C)(C)CNC(=O)C2=CC=C(C(=O)[O-])C=C2F)C1	REAL300004675619	0	52	0.0	-70.40	378.63	9.72	-60.68
CC1CC(C)C[NH+](C(C)(C)CNC(=O)C2=CN=C(C(=O)[O-])C=N2)C1	REAL300004675620	0	50	0.0	-61.42	367.10	6.05	-55.37
CC1CC(C)C[NH+](C(C)(C)CNC(=O)[C@H]2CC[C@H](C(=O)[O-])CC2)C1	REAL300004675621	0	58	0.0	-68.49	398.90	9.85	-58.64
CC1CC(C)C[NH+](C(C)(C)CNC(=O)C2CCC(C(=O)[O-])CC2)C1	REAL300004675622	0	58	0.0	-73.00	398.56	9.72	-63.28
CC1CC(C)C[NH+](C(C)(C)CNC(=O)CC2=CC=C(C(=O)[O-])C=C2)C1	REAL300004675623	0	55	0.0	-83.04	405.52	10.31	-72.73
CC1CC(C)C[NH+](C(C)(C)CNC(=O)CN2C=C(C(=O)[O-])N=N2)C1	REAL300004675624	0	51	0.0	-83.58	382.66	6.28	-77.30
CC1=NC(C(=O)NCC(C)(C)[NH+]2CC(C)CC(C)C2)=CC=C1C(=O)[O-]	REAL300004675625	0	54	0.0	-58.78	387.79	8.43	-50.35
CC1CC(C)C[NH+](C(C)(C)CNC(=O)C2=CC=C(C(=O)[O-])C=C2)C1	REAL300004675626	0	52	0.0	-69.88	374.11	9.65	-60.23
CC1CC(C)C[NH+](C(C)(C)CNC(=O)[C@H]2CC[C@@H](C(=O)[O-])C2)C1	REAL300004675627	0	55	0.0	-75.15	381.50	9.23	-65.92
CC1CC(C)C[NH+](C(C)(C)CNC(=O)C2=CC=CC(CC(=O)[O-])=C2)C1	REAL300004675628	0	55	0.0	-73.04	396.16	10.40	-62.64
CC1CC(C)C[NH+](C(C)(C)CNC(=O)C2=C(CC(=O)[O-])OC=C2)C1	REAL300004675629	0	52	0.0	-71.44	383.30	8.53	-62.91
CC1=COC(CC(=O)[O-])=C1C(=O)NCC(C)(C)[NH+]1CC(C)CC(C)C1	REAL300004675630	0	55	0.0	-50.47	403.18	9.16	-41.31
CC1CC(C)C[NH+](C(C)(C)CNC(=O)C2=CC(C(=O)[O-])=CC=N2)C1	REAL300004675631	0	51	0.0	-66.61	378.45	7.91	-58.70
CC1CC(C)C[NH+](C(C)(C)CNC(=O)C23CC(C(=O)[O-])(C2)C3)C1	REAL300004675632	0	53	0.0	-67.55	377.19	9.22	-58.33
CC1CC(C)C[NH+](C(C)(C)CNC(=O)C2(C(=O)[O-])CCC2)C1	REAL300004675633	0	52	0.0	-43.56	358.75	8.60	-34.96
CC1CC(C)C[NH+](C(C)(C)CNC(=O)CC2CCC(C(=O)[O-])CC2)C1	REAL300004675634	0	61	0.0	-76.99	425.65	10.56	-66.43
CC1CC(C)C[NH+](C(C)(C)CNC(=O)C23CCC(C(=O)[O-])(CC2)C3)C1	REAL300004675635	0	59	0.0	-79.59	414.70	10.01	-69.58
CC1CC(C)C[NH+](C(C)(C)CNC(=O)C23CCC(C(=O)[O-])(CC2)CC3)C1	REAL300004675636	0	62	0.0	-73.22	424.55	10.54	-62.68
CC1CC(C)C[NH+](C(C)(C)CNC(=O)CC(C)(C)CC(=O)[O-])C1	REAL300004675637	0	57	0.0	-68.04	383.13	9.06	-58.98
CC(CC(=O)[O-])CC(=O)NCC(C)(C)[NH+]1CC(C)CC(C)C1	REAL300004675638	0	54	0.0	-70.00	373.38	8.69	-61.31
CC1CC(C)C[NH+](C(C)(C)CNC(=O)C2=CC=NC3=C(C(=O)[O-])C=NN32)C1	REAL300004675639	0	54	0.0	-68.39	395.98	8.96	-59.43
CC1CC(C)C[NH+](C(C)(C)CNC(=O)C2=C(CC(=O)[O-])C3=CC=CC=C3N2)C1	REAL300004675640	0	59	0.0	-75.60	433.00	10.33	-65.27
CC1CC(C)C[NH+](C(C)(C)CNC(=O)C2=NOC(C(=O)[O-])=C2)C1	REAL300004675641	0	48	0.0	-56.86	354.98	7.21	-49.65
CC1CC(C)C[NH+](C(C)(C)CNC(=O)C2(C(=O)[O-])CCCC2)C1	REAL300004675642	0	55	0.0	-46.56	375.76	9.25	-37.31
CC1=C(C(=O)NCC(C)(C)[NH+]2CC(C)CC(C)C2)C=C(C(=O)[O-])O1	REAL300004675643	0	52	0.0	-60.49	377.25	8.80	-51.69
CC1=C(C(=O)[O-])OC(C(=O)NCC(C)(C)[NH+]2CC(C)CC(C)C2)=C1	REAL300004675644	0	52	0.0	-55.34	378.47	8.61	-46.73
CC1CC(C)C[NH+](C(C)(C)CNC(=O)CN2C=C(C(=O)[O-])C=N2)C1	REAL300004675645	0	52	0.0	-78.89	380.86	7.79	-71.10
CC1CC(C)C[NH+](C(C)(C)CNC(=O)C2=CC=C(C=CC(=O)[O-])O2)C1	REAL300004675646	0	53	0.0	-59.84	393.67	9.22	-50.62
CC1CC(C)C[NH+](C(C)(C)CNC(=O)C2(C(=O)[O-])CC3(CCC3)C2)C1	REAL300004675647	0	59	0.0	-43.17	405.12	10.35	-32.82
CC1CC(C)C[NH+](C(C)(C)CNC(=O)C2=CC=C(OCC(=O)[O-])C=C2)C1	REAL300004675648	0	56	0.0	-70.24	405.12	9.92	-60.32
CC1CC(C)C[NH+](C(C)(C)CNC(=O)CCSCC(=O)[O-])C1	REAL300004675649	0	52	0.0	-66.57	383.81	8.83	-57.74
CC1CC(C)C[NH+](C(C)(C)CNC(=O)C2=CC=C(C(=O)[O-])C=N2)C1	REAL300004675650	0	51	0.0	-58.46	371.52	7.90	-50.56
CC1CC(C)C[NH+](C(C)(C)CNC(=O)COCC(=O)[O-])C1	REAL300004675651	0	49	0.0	-72.33	352.91	7.49	-64.84
CC1CC(C)C[NH+](C(C)(C)CNC(=O)C2=CC(C(=O)[O-])=NN2C)C1	REAL300004675652	0	52	0.0	-79.56	373.43	7.52	-72.04
C[C@@H]1C[C@H](C(=O)NCC(C)(C)[NH+]2CC(C)CC(C)C2)O[C@H]1C(=O)[O-]	REAL300004675653	0	56	0.0	-76.49	403.21	9.14	-67.35
CC1CC(C)C[NH+](C(C)(C)CNC(=O)C(C)(C)CCC(=O)[O-])C1	REAL300004675654	0	57	0.0	-73.26	391.93	9.20	-64.06
CC1CC(C)C[NH+](C(C)(C)CNC(=O)C2=CC=C(CC(=O)[O-])C=C2)C1	REAL300004675655	0	55	0.0	-66.25	396.30	10.42	-55.83
CC1CC(C)C[NH+](C(C)(C)CNC(=O)C2=CC=C(C=CC(=O)[O-])C=C2)C1	REAL300004675656	0	56	0.0	-71.99	406.19	10.94	-61.05
CC1CC(C)C[NH+](C(C)(C)CNC(=O)C=CC2=CC(C(=O)[O-])=CO2)C1	REAL300004675657	0	53	0.0	-70.38	393.05	9.09	-61.29
CC1CC(C)C[NH+](C(C)(C)CNC(=O)C2=CC=CC=C2CCC(=O)[O-])C1	REAL300004675658	0	58	0.0	-76.51	415.93	11.16	-65.35
CC1CC(C)C[NH+](C(C)(C)CNC(=O)COCC2=C(C(=O)[O-])N=CO2)C1	REAL300004675659	0	55	0.0	-78.42	406.74	5.38	-73.04
CC1CC(C)C[NH+](C(C)(C)CNC(=O)C=CC2=CC=C(C(=O)[O-])O2)C1	REAL300004675660	0	53	0.0	-64.53	394.58	9.45	-55.08
CC1CC(C)C[NH+](C(C)(C)CNC(=O)[C@H]2CC[C@@H](C(=O)[O-])C2)C1	REAL300004675661	0	55	0.0	-75.15	381.50	9.23	-65.92
CC1=CC=C(C(=O)NCC(C)(C)[NH+]2CC(C)CC(C)C2)C=C1C(=O)[O-]	REAL300004675662	0	55	0.0	-80.16	396.84	10.16	-70.00
CC1CC(C)C[NH+](C(C)(C)CNC(=O)C2=CN=CC(C(=O)[O-])=C2)C1	REAL300004675663	0	51	0.0	-71.40	369.13	7.84	-63.56
CC1=NC=C(C(=O)[O-])C=C1C(=O)NCC(C)(C)[NH+]1CC(C)CC(C)C1	REAL300004675664	0	54	0.0	-54.51	385.49	8.48	-46.03
CC1CC(C)C[NH+](C(C)(C)CNC(=O)CN2C=CC(C(=O)[O-])=N2)C1	REAL300004675665	0	52	0.0	-90.19	380.19	7.81	-82.38
CC1CC(C)C[NH+](C(C)(C)CNC(=O)CCCN2C=CC(C(=O)[O-])=N2)C1	REAL300004675666	0	58	0.0	-88.58	423.66	9.18	-79.40
CC1CC(C)C[NH+](C(C)(C)CNC(=O)[C@H]2CC[C@H]2C(=O)[O-])C1	REAL300004675667	0	52	0.0	-56.85	368.48	8.51	-48.34
CC1CC(C)C[NH+](C(C)(C)CNC(=O)[C@H]2CC[C@@H](CCC(=O)[O-])O2)C1	REAL300004675668	0	59	0.0	-78.94	424.38	9.59	-69.35
CC1CC(C)C[NH+](C(C)(C)CNC(=O)CC[C@@H]2C[C@H](C(=O)[O-])CO2)C1	REAL300004675669	0	59	0.0	-71.13	423.30	8.44	-62.69
CC1CC(C)C[NH+](C(C)(C)CNC(=O)[C@H]2CC[C@H]2C(=O)[O-])C1	REAL300004675670	0	52	0.0	-56.85	368.48	8.51	-48.34
CC1=C(C(=O)NCC(C)(C)[NH+]2CC(C)CC(C)C2)OC(C(=O)[O-])=C1	REAL300004675671	0	52	0.0	-55.40	378.35	8.71	-46.69
CC1CC(C)C[NH+](C(C)(C)CNC(=O)[C@@H]2C3C=CC(CC3)[C@@H]2C(=O)[O-])C1	REAL300004675672	0	60	0.0	-55.84	411.76	10.93	-44.91
CC(C)C(C(=O)[O-])C(=O)NCC(C)(C)[NH+]1CC(C)CC(C)C1	REAL300004675673	0	54	0.0	-42.60	364.30	8.83	-33.77
CC1CC(C)C[NH+](C(C)(C)CNC(=O)[C@H]2CCCC[C@H]2C(=O)[O-])C1	REAL300004675674	0	58	0.0	-67.40	393.87	10.41	-56.99
CC1CC(C)C[NH+](C(C)(C)CNC(=O)CN2CCCC(C(=O)[O-])C2)C1	REAL300004675675	1	60	0.0	-67.26	413.16	7.68	-59.58
CC1CC(C)C[NH+](C(C)(C)CNC(=O)C2(C(=O)[O-])CC2C2=CC=CC=C2)C1	REAL300004675676	0	59	0.0	-42.26	413.90	11.46	-30.80
CC1CC(C)C[NH+](C(C)(C)CNC(=O)C2=C(CC(=O)[O-])C3=CC=CC=C3N2)C1	REAL300004675677	0	59	0.0	-75.60	433.00	10.33	-65.27
CC1CC(C)C[NH+](C(C)(C)CNC(=O)CN2C=C(C(=O)[O-])C3=CC=CC=C32)C1	REAL300004675678	0	59	0.0	-88.95	431.99	11.76	-77.19
CC1CC(C)C[NH+](C(C)(C)CNC(=O)C2CC3(CC3C(=O)[O-])C2)C1	REAL300004675679	0	56	0.0	-76.12	398.81	10.78	-65.34
CC1CC(C)C[NH+](C(C)(C)CNC(=O)[C@H]2C[C@@H](C(=O)[O-])C2)C1	REAL300004675680	0	52	0.0	-71.90	372.94	8.62	-63.28
CC(C)[C@@]1(C(=O)[O-])C[C@@H]1C(=O)NCC(C)(C)[NH+]1CC(C)CC(C)C1	REAL300004675681	0	58	0.0	-72.39	411.79	10.80	-61.59
CC1=CC=C(C(=O)[O-])C=C1C(=O)NCC(C)(C)[NH+]1CC(C)CC(C)C1	REAL300004675682	0	55	0.0	-55.12	390.06	10.30	-44.82
CC1CC(C)C[NH+](C(C)(C)CNC(=O)C2CC(C)(C(=O)[O-])C2)C1	REAL300004675683	0	55	0.0	-58.82	383.14	9.04	-49.78
CC1CC(C)C[NH+](C(C)(C)CNC(=O)C2=C(C(=O)[O-])SC=C2)C1	REAL300004675684	0	49	0.0	-70.07	363.13	9.50	-60.57
CC1CC(C)C[NH+](C(C)(C)CNC(=O)C2=CC(C(=O)[O-])=NN2)C1	REAL300004675685	0	49	0.0	-74.08	357.98	6.06	-68.02
CC1=C(C(=O)[O-])C=NC=C1C(=O)NCC(C)(C)[NH+]1CC(C)CC(C)C1	REAL300004675686	0	54	0.0	-70.02	379.59	8.39	-61.63
CCCC(C(=O)[O-])C(=O)NCC(C)(C)[NH+]1CC(C)CC(C)C1	REAL300004675687	0	54	0.0	-43.69	373.60	9.09	-34.60
CC1=CC(C(=O)[O-])=CC=C1C(=O)NCC(C)(C)[NH+]1CC(C)CC(C)C1	REAL300004675688	0	55	0.0	-70.71	396.95	10.32	-60.39
CC1CC(C)C[NH+](C(C)(C)CNC(=O)C2=CC=C(C(=O)[O-])C=C2Cl)C1	REAL300004675689	0	52	0.0	-68.92	386.59	10.14	-58.78
CC1CC(C)C[NH+](C(C)(C)CNC(=O)C2CC3(CC(C(=O)[O-])C3)C2)C1	REAL300004675690	0	59	0.0	-72.46	415.06	10.50	-61.96
COC1=CC(C(=O)[O-])=NC(C(=O)NCC(C)(C)[NH+]2CC(C)CC(C)C2)=C1	REAL300004675691	0	55	0.0	-50.24	408.69	7.22	-43.02
CC1CC(C)C[NH+](C(C)(C)CNC(=O)C2=CC=C(C(=O)[O-])N2C)C1	REAL300004675692	0	53	0.0	-61.11	373.60	9.07	-52.04
CC1CC(C)C[NH+](C(C)(C)CNC(=O)C2(C(=O)[O-])CC=CC2)C1	REAL300004675693	0	53	0.0	-45.86	368.16	9.12	-36.74
CC1CC(C)C[NH+](C(C)(C)CNC(=O)C2=CC=C(CCC(=O)[O-])C=C2)C1	REAL300004675694	0	58	0.0	-69.65	417.69	11.22	-58.43
CC1=NNC(C(=O)NCC(C)(C)[NH+]2CC(C)CC(C)C2)=C1C(=O)[O-]	REAL300004675695	0	52	0.0	-71.07	376.40	7.45	-63.62
CC1CC(C)C[NH+](C(C)(C)CNC(=O)CC2(CC(=O)[O-])CC2)C1	REAL300004675696	0	55	0.0	-61.60	385.22	9.37	-52.23
CC1CC(C)C[NH+](C(C)(C)CNC(=O)C2CC3(C2)C(C(=O)[O-])C3(F)F)C1	REAL300004675697	0	56	0.0	-67.63	408.05	10.13	-57.50
CC1CC(C)C[NH+](C(C)(C)CNC(=O)C2=CSC(C(=O)[O-])=N2)C1	REAL300004675698	0	48	0.0	-50.24	370.52	6.76	-43.48
COC(C(=O)[O-])C(=O)NCC(C)(C)[NH+]1CC(C)CC(C)C1	REAL300004675699	0	49	0.0	-50.94	349.34	7.37	-43.57
CC1CC(C)C[NH+](C(C)(C)CNC(=O)[C@@]2(C)C[C@H]2C(=O)[O-])C1	REAL300004675700	0	52	0.0	-51.30	376.16	8.53	-42.77
CC1=C(C(=O)NCC(C)(C)[NH+]2CC(C)CC(C)C2)C=C(C(=O)[O-])S1	REAL300004675701	0	52	0.0	-56.41	390.11	9.46	-46.95
CC1CC(C)C[NH+](C(C)(C)CNC(=O)C2=CC3=C(SC(C(=O)[O-])=C3)S2)C1	REAL300004675702	0	52	0.0	-71.13	403.92	10.22	-60.91
COC1=CC(C(=O)[O-])=C(Cl)C(C(=O)NCC(C)(C)[NH+]2CC(C)CC(C)C2)=C1	REAL300004675703	0	56	0.0	-72.61	411.82	9.33	-63.28
CC1=C(C(=O)[O-])C=CC(F)=C1C(=O)NCC(C)(C)[NH+]1CC(C)CC(C)C1	REAL300004675704	0	55	0.0	-61.40	408.85	10.03	-51.37
CC1CC(C)C[NH+](C(C)(C)CNC(=O)C2=CC3=C(C(=O)[O-])C=CC=C3S2)C1	REAL300004675705	0	55	0.0	-77.23	409.28	10.92	-66.31
CC1CC(C)C[NH+](C(C)(C)CNC(=O)CCC2=CC=CN=C2C(=O)[O-])C1	REAL300004675706	0	57	0.0	-67.09	407.38	9.11	-57.98
CC1CC(C)C[NH+](C(C)(C)CNC(=O)C23CC(C(=O)[O-])(C2)CO3)C1	REAL300004675707	0	54	0.0	-62.02	390.66	7.21	-54.81
CC1CC(C)C[NH+](C(C)(C)CNC(=O)/C=C/C2=CC=C(C(=O)[O-])C=C2)C1	REAL300004675708	0	56	0.0	-74.63	408.63	10.83	-63.80
CC1CC1(C(=O)[O-])C(=O)NCC(C)(C)[NH+]1CC(C)CC(C)C1	REAL300004675709	0	52	0.0	-42.02	363.73	8.82	-33.20
CC1CC(C)C[NH+](C(C)(C)CNC(=O)C2(C(=O)[O-])CC3(CCC3)C2)C1	REAL300004675710	0	59	0.0	-43.17	405.12	10.35	-32.82
CC1CC(C)C[NH+](C(C)(C)CNC(=O)C2=C(C(=O)[O-])C=NN2C)C1	REAL300004675711	0	52	0.0	-76.38	367.09	8.40	-67.98
CC1CC(C)C[NH+](C(C)(C)CNC(=O)C2=CC3=C(N2)C(C(=O)[O-])=CS3)C1	REAL300004675712	0	53	0.0	-58.10	399.28	8.64	-49.46
CC1CC(C)C[NH+](C(C)(C)CNC(=O)C2=CC3=C(C=C(C(=O)[O-])S3)N2)C1	REAL300004675713	0	53	0.0	-71.81	399.47	8.78	-63.03
CC1CC(C)C[NH+](C(C)(C)CNC(=O)C2=CC3=C(N2)C(C(=O)[O-])=CO3)C1	REAL300004675714	0	53	0.0	-60.28	390.64	7.79	-52.49
CC1=C(C(=O)[O-])C=CC=C1C(=O)NCC(C)(C)[NH+]1CC(C)CC(C)C1	REAL300004675715	0	55	0.0	-78.23	390.72	10.21	-68.02
CC1CC(C)C[NH+](C(C)(C)CNC(=O)C=CC2=CC=C(C(=O)[O-])N=C2)C1	REAL300004675716	0	55	0.0	-75.53	404.27	9.05	-66.48
C=C1CCC1(C(=O)[O-])C(=O)NCC(C)(C)[NH+]1CC(C)CC(C)C1	REAL300004675717	0	53	0.0	-45.27	374.31	9.11	-36.16
CC1CC(C)C[NH+](C(C)(C)CNC(=O)C2=CC(C(=O)[O-])=CS2)C1	REAL300004675718	0	49	0.0	-74.14	374.06	8.63	-65.51
CC1CC(C)C[NH+](C(C)(C)CNC(=O)[C@@H]2[C@H]3CC[C@H](O3)[C@@H]2C(=O)[O-])C1	REAL300004675719	0	57	0.0	-58.09	400.55	8.44	-49.65
CC1CC(C)C[NH+](C(C)(C)CNC(=O)C2=CC=CC3=C(C(=O)[O-])C=CC=C23)C1	REAL300004675720	0	58	0.0	-78.64	416.93	11.71	-66.93
CC(C)[C@]1(C(=O)NCC(C)(C)[NH+]2CC(C)CC(C)C2)C[C@H]1C(=O)[O-]	REAL300004675721	0	58	0.0	-52.87	409.10	9.58	-43.29
CC1=CC(C(=O)[O-])=CC=C1CC(=O)NCC(C)(C)[NH+]1CC(C)CC(C)C1	REAL300004675722	0	58	0.0	-83.61	415.35	10.78	-72.83
CC1CC(C)C[NH+](C(C)(C)CNC(=O)CC2=CC(C(=O)[O-])=CS2)C1	REAL300004675723	0	52	0.0	-77.39	390.33	9.46	-67.93
CC1CC(C)C[NH+](C(C)(C)CNC(=O)CC2=CC=C(C(=O)[O-])C(F)=C2)C1	REAL300004675724	0	55	0.0	-85.47	403.19	10.34	-75.13
CC1CC(C)C[NH+](C(C)(C)CNC(=O)[C@H]2[C@@H](C(=O)[O-])C2(C)C)C1	REAL300004675725	0	55	0.0	-62.64	380.42	9.18	-53.46
CC1CC(C)C[NH+](C(C)(C)CNC(=O)C2=C3CCCCC3=C(C(=O)[O-])S2)C1	REAL300004675726	0	59	0.0	-61.21	429.86	11.15	-50.06
CC1CC(C)C[NH+](C(C)(C)CNC(=O)C23CCC(C(=O)[O-])(CC2)CC3)C1	REAL300004675727	0	62	0.0	-73.22	424.55	10.54	-62.68
CC(C[NH+]1CC(C)CC(C)C1)NC(=O)C1=CC=C(C(=O)[O-])C=C1	REAL300004675728	0	49	0.0	-75.57	375.14	9.77	-65.80
CC(C[NH+]1CC(C)CC(C)C1)NC(=O)C1=CC=CC(OCC(=O)[O-])=C1	REAL300004675729	0	53	0.0	-82.99	406.22	10.05	-72.94
CC(C[NH+]1CC(C)CC(C)C1)NC(=O)C1=CC=CC(C(=O)[O-])=C1	REAL300004675730	0	49	0.0	-86.52	374.76	9.64	-76.88
CC(C[NH+]1CC(C)CC(C)C1)NC(=O)C1=CC=C(C(=O)[O-])S1	REAL300004675731	0	46	0.0	-66.12	369.43	8.92	-57.20
CC(C[NH+]1CC(C)CC(C)C1)NC(=O)C1=CC=CC(C(=O)[O-])=N1	REAL300004675732	0	48	0.0	-56.16	373.25	8.04	-48.12
CC(C[NH+]1CC(C)CC(C)C1)NC(=O)C1=CC=CC=C1SC(C)C(=O)[O-]	REAL300004675733	0	56	0.0	-83.55	427.85	11.51	-72.04
CCOC1=CC(C(=O)NC(C)C[NH+]2CC(C)CC(C)C2)=CC=C1OCC(=O)[O-]	REAL300004675734	0	60	0.0	-81.11	457.21	10.73	-70.38
CC(C[NH+]1CC(C)CC(C)C1)NC(=O)CCC1=CC=C(C(=O)[O-])C=C1	REAL300004675735	0	55	0.0	-79.45	421.20	11.25	-68.20
CC(C[NH+]1CC(C)CC(C)C1)NC(=O)C1=CC=NC(C(=O)[O-])=C1	REAL300004675736	0	48	0.0	-89.36	370.85	7.87	-81.49
CC(C[NH+]1CC(C)CC(C)C1)NC(=O)C=CC1=CC=C(C(=O)[O-])C=C1	REAL300004675737	0	53	0.0	-80.04	409.25	10.83	-69.21
CC(C[NH+]1CC(C)CC(C)C1)NC(=O)C1=CC(C(=O)[O-])=CC([N+](=O)[O-])=C1	REAL300004675738	0	51	0.0	-60.17	403.19	10.41	-49.76
CC(C[NH+]1CC(C)CC(C)C1)NC(=O)C1=CC(C(=O)[O-])=CC([N+](=O)[O-])=C1	REAL300004675739	0	51	0.0	-60.17	403.19	10.41	-49.76
CC1=C(C(=O)[O-])C=NN1C1=CC=C(C(=O)NC(C)C[NH+]2CC(C)CC(C)C2)C=C1	REAL300004675740	0	59	0.0	-82.73	450.12	11.33	-71.40
CC(C[NH+]1CC(C)CC(C)C1)NC(=O)C1=CC(C(=O)[O-])=NN1C1=CC=CC=C1	REAL300004675741	0	56	0.0	-73.11	433.40	10.79	-62.32
CC(C[NH+]1CC(C)CC(C)C1)NC(=O)C1=CC=C(C(=O)[O-])O1	REAL300004675742	0	46	0.0	-59.72	361.46	8.13	-51.59
CC(C[NH+]1CC(C)CC(C)C1)NC(=O)CCC1=CC=CC=C1C(=O)[O-]	REAL300004675743	0	55	0.0	-70.73	412.45	10.96	-59.77
CC1=CC(C(=O)NC(C)C[NH+]2CC(C)CC(C)C2)=CC(C)=C1OCC(=O)[O-]	REAL300004675744	0	59	0.0	-78.35	442.82	11.55	-66.80
CC(C[NH+]1CC(C)CC(C)C1)NC(=O)CC1=CC=CC(C(=O)[O-])=C1	REAL300004675745	0	52	0.0	-85.66	392.96	10.42	-75.24
CC(C[NH+]1CC(C)CC(C)C1)NC(=O)C1CCCC(C(=O)[O-])C1	REAL300004675746	0	55	0.0	-85.51	394.65	9.82	-75.69
CC(C[NH+]1CC(C)CC(C)C1)NC(=O)C1=CC=C(C(=O)[O-])N=C1	REAL300004675747	0	48	0.0	-75.10	370.90	7.96	-67.14
CC(C[NH+]1CC(C)CC(C)C1)NC(=O)C1=CC=C(C(=O)[O-])C=N1	REAL300004675748	0	48	0.0	-63.19	372.58	8.04	-55.15
CC(C[NH+]1CC(C)CC(C)C1)NC(=O)CC(C)(C)CC(=O)[O-]	REAL300004675749	0	54	0.0	-73.72	383.63	9.14	-64.58
CC(C[NH+]1CC(C)CC(C)C1)NC(=O)C1=CC=C(C(=O)[O-])C=C1F	REAL300004675750	0	49	0.0	-76.33	379.67	9.85	-66.48
CC(C[NH+]1CC(C)CC(C)C1)NC(=O)C1=CN=C(C(=O)[O-])C=N1	REAL300004675751	0	47	0.0	-66.38	368.12	6.18	-60.20
CC(C[NH+]1CC(C)CC(C)C1)NC(=O)[C@H]1CC[C@H](C(=O)[O-])CC1	REAL300004675752	0	55	0.0	-73.62	392.63	9.94	-63.68
CC(C[NH+]1CC(C)CC(C)C1)NC(=O)C1CCC(C(=O)[O-])CC1	REAL300004675753	0	55	0.0	-80.73	387.99	9.85	-70.88
CC(C[NH+]1CC(C)CC(C)C1)NC(=O)CC1=CC=C(C(=O)[O-])C=C1	REAL300004675754	0	52	0.0	-87.58	399.80	10.45	-77.13
CC(C[NH+]1CC(C)CC(C)C1)NC(=O)CN1C=C(C(=O)[O-])N=N1	REAL300004675755	0	48	0.0	-88.12	376.96	6.43	-81.69
CC1=NC(C(=O)NC(C)C[NH+]2CC(C)CC(C)C2)=CC=C1C(=O)[O-]	REAL300004675756	0	51	0.0	-63.57	388.68	8.52	-55.05
CC(C[NH+]1CC(C)CC(C)C1)NC(=O)C1=CC(Br)=CC(C(=O)[O-])=C1	REAL300004675757	0	49	0.0	-78.31	396.31	10.34	-67.97
CC(C[NH+]1CC(C)CC(C)C1)NC(=O)C1=CC=C(C(=O)[O-])C=C1	REAL300004675758	0	49	0.0	-75.57	375.14	9.77	-65.80
CC(C[NH+]1CC(C)CC(C)C1)NC(=O)[C@H]1CC[C@@H](C(=O)[O-])C1	REAL300004675759	0	52	0.0	-80.84	382.81	9.33	-71.51
CC(C[NH+]1CC(C)CC(C)C1)NC(=O)C1=CC=CC(CC(=O)[O-])=C1	REAL300004675760	0	52	0.0	-77.99	397.24	10.50	-67.49
CC(C[NH+]1CC(C)CC(C)C1)NC(=O)C1=CC=CC=C1C1=CC=CC=C1C(=O)[O-]	REAL300004675761	0	59	0.0	-72.38	441.19	13.06	-59.32
CC(C[NH+]1CC(C)CC(C)C1)NC(=O)C1=C(CC(=O)[O-])OC=C1	REAL300004675762	0	49	0.0	-77.01	377.48	8.65	-68.36
CC1=COC(CC(=O)[O-])=C1C(=O)NC(C)C[NH+]1CC(C)CC(C)C1	REAL300004675763	0	52	0.0	-55.67	396.03	8.91	-46.76
CC(C[NH+]1CC(C)CC(C)C1)NC(=O)C1=CC(C(=O)[O-])=CC=N1	REAL300004675764	0	48	0.0	-71.49	372.63	8.02	-63.47
CC(C[NH+]1CC(C)CC(C)C1)NC(=O)C12CC(C(=O)[O-])(C1)C2	REAL300004675765	0	50	0.0	-72.88	378.46	9.30	-63.58
CC(C[NH+]1CC(C)CC(C)C1)NC(=O)CC1CCC(C(=O)[O-])CC1	REAL300004675766	0	58	0.0	-81.53	419.53	10.58	-70.95
CC(C[NH+]1CC(C)CC(C)C1)NC(=O)C12CCC(C(=O)[O-])(CC1)C2	REAL300004675767	0	56	0.0	-85.13	408.70	10.02	-75.11
CC(C[NH+]1CC(C)CC(C)C1)NC(=O)C12CCC(C(=O)[O-])(CC1)CC2	REAL300004675768	0	59	0.0	-77.47	411.39	10.63	-66.84
CC(C[NH+]1CC(C)CC(C)C1)NC(=O)CC(C)(C)CC(=O)[O-]	REAL300004675769	0	54	0.0	-73.72	383.63	9.14	-64.58
CC(C[NH+]1CC(C)CC(C)C1)NC(=O)C1=CC=NC2=C(C(=O)[O-])C=NN21	REAL300004675770	0	51	0.0	-72.46	396.87	9.04	-63.42
CC(C[NH+]1CC(C)CC(C)C1)NC(=O)C1=C(CC(=O)[O-])C2=CC=CC=C2N1	REAL300004675771	0	56	0.0	-80.12	427.17	10.44	-69.68
CC(C[NH+]1CC(C)CC(C)C1)NC(=O)C1=NOC(C(=O)[O-])=C1	REAL300004675772	0	45	0.0	-61.75	356.04	7.34	-54.41
CC(C[NH+]1CC(C)CC(C)C1)NC(=O)C1(C(=O)[O-])CCCC1	REAL300004675773	0	52	0.0	-54.42	377.76	8.92	-45.50
CC(C[NH+]1CC(C)CC(C)C1)NC(=O)CC1CCCC2=CC=C(C(=O)[O-])C=C21	REAL300004675774	0	62	0.0	-73.64	454.10	12.64	-61.00
CC1=C(C(=O)NC(C)C[NH+]2CC(C)CC(C)C2)C=C(C(=O)[O-])O1	REAL300004675775	0	49	0.0	-65.11	378.31	8.92	-56.19
CC1=C(C(=O)[O-])OC(C(=O)NC(C)C[NH+]2CC(C)CC(C)C2)=C1	REAL300004675776	0	49	0.0	-59.77	379.49	8.74	-51.03
CC(C[NH+]1CC(C)CC(C)C1)NC(=O)CN1C=C(C(=O)[O-])C=N1	REAL300004675777	0	49	0.0	-83.99	381.89	7.92	-76.07
CC(C[NH+]1CC(C)CC(C)C1)NC(=O)C1=CC=C(C=CC(=O)[O-])O1	REAL300004675778	0	50	0.0	-64.39	394.58	9.31	-55.08
CC(C[NH+]1CC(C)CC(C)C1)NC(=O)C1(C(=O)[O-])CC2(CCC2)C1	REAL300004675779	0	56	0.0	-51.30	406.11	9.99	-41.31
CC(C[NH+]1CC(C)CC(C)C1)NC(=O)C1=CC=C(OCC(=O)[O-])C=C1	REAL300004675780	0	53	0.0	-75.51	406.15	10.06	-65.45
CC(C[NH+]1CC(C)CC(C)C1)NC(=O)C1CC(C(=O)[O-])=NN1C1=CC=CC=C1	REAL300004675781	0	58	0.0	-86.72	443.34	10.35	-76.37
CC(C[NH+]1CC(C)CC(C)C1)NC(=O)CCSCC(=O)[O-]	REAL300004675782	0	49	0.0	-72.27	384.31	8.90	-63.37
CC(C[NH+]1CC(C)CC(C)C1)NC(=O)C1=CC=C(C(=O)[O-])C=N1	REAL300004675783	0	48	0.0	-63.19	372.58	8.04	-55.15
CC(C[NH+]1CC(C)CC(C)C1)NC(=O)C1=CC(C(=O)[O-])=NN1C	REAL300004675784	0	49	0.0	-71.32	377.37	7.39	-63.93
CC(C[NH+]1CC(C)CC(C)C1)NC(=O)[C@H]1C[C@@H](C)[C@H](C(=O)[O-])O1	REAL300004675785	0	53	0.0	-78.00	397.47	9.27	-68.73
CC(C[NH+]1CC(C)CC(C)C1)NC(=O)C(C)(C)CCC(=O)[O-]	REAL300004675786	0	54	0.0	-78.47	391.75	8.93	-69.54
CC(C[NH+]1CC(C)CC(C)C1)NC(=O)C1=CC=C(CC(=O)[O-])C=C1	REAL300004675787	0	52	0.0	-72.49	397.33	10.55	-61.94
CC(C[NH+]1CC(C)CC(C)C1)NC(=O)C1=CC=C(C=CC(=O)[O-])C=C1	REAL300004675788	0	53	0.0	-77.31	407.22	11.06	-66.25
CC(C[NH+]1CC(C)CC(C)C1)NC(=O)C=CC1=CC(C(=O)[O-])=CO1	REAL300004675789	0	50	0.0	-75.44	394.21	9.21	-66.23
CC(C[NH+]1CC(C)CC(C)C1)NC(=O)C1=CC=CC=C1CCC(=O)[O-]	REAL300004675790	0	55	0.0	-80.94	410.01	11.28	-69.66
CC(C[NH+]1CC(C)CC(C)C1)NC(=O)COCC1=C(C(=O)[O-])N=CO1	REAL300004675791	0	52	0.0	-81.76	407.50	5.38	-76.38
CC(C[NH+]1CC(C)CC(C)C1)NC(=O)C=CC1=CC=C(C(=O)[O-])O1	REAL300004675792	0	50	0.0	-69.56	395.62	9.55	-60.01
CC(C[NH+]1CC(C)CC(C)C1)NC(=O)[C@H]1CC[C@@H](C(=O)[O-])C1	REAL300004675793	0	52	0.0	-80.84	382.81	9.33	-71.51
CC1=CC=C(C(=O)NC(C)C[NH+]2CC(C)CC(C)C2)C=C1C(=O)[O-]	REAL300004675794	0	52	0.0	-84.53	391.00	10.30	-74.23
CC(C[NH+]1CC(C)CC(C)C1)NC(=O)C1=CN=CC(C(=O)[O-])=C1	REAL300004675795	0	48	0.0	-77.77	370.29	7.97	-69.80
CC1=NC=C(C(=O)[O-])C=C1C(=O)NC(C)C[NH+]1CC(C)CC(C)C1	REAL300004675796	0	51	0.0	-59.40	386.47	8.61	-50.79
CC(C[NH+]1CC(C)CC(C)C1)NC(=O)CN1C=CC(C(=O)[O-])=N1	REAL300004675797	0	49	0.0	-92.71	381.22	7.94	-84.77
CC(C[NH+]1CC(C)CC(C)C1)NC(=O)CCCN1C=CC(C(=O)[O-])=N1	REAL300004675798	0	55	0.0	-95.88	424.41	9.17	-86.71
CC(C[NH+]1CC(C)CC(C)C1)NC(=O)[C@H]1CC[C@@H](CCC(=O)[O-])O1	REAL300004675799	0	56	0.0	-82.55	418.67	9.71	-72.84
CC(C[NH+]1CC(C)CC(C)C1)NC(=O)CC[C@@H]1C[C@H](C(=O)[O-])CO1	REAL300004675800	0	56	0.0	-73.18	417.69	8.55	-64.63
CC1=C(C(=O)NC(C)C[NH+]2CC(C)CC(C)C2)OC(C(=O)[O-])=C1	REAL300004675801	0	49	0.0	-59.91	379.24	8.81	-51.10
CC(C[NH+]1CC(C)CC(C)C1)NC(=O)[C@@H]1C2C=CC(CC2)[C@@H]1C(=O)[O-]	REAL300004675802	0	57	0.0	-43.82	380.61	10.79	-33.03
CC(C[NH+]1CC(C)CC(C)C1)NC(=O)[C@H]1CCCC[C@H]1C(=O)[O-]	REAL300004675803	0	55	0.0	-69.35	388.52	10.51	-58.84
CC(C[NH+]1CC(C)CC(C)C1)NC(=O)CN1CCCC(C(=O)[O-])C1	REAL300004675804	1	57	0.0	-71.06	407.59	7.83	-63.23
CC(C[NH+]1CC(C)CC(C)C1)NC(=O)C1(C(=O)[O-])CC1C1=CC=CC=C1	REAL300004675805	0	56	0.0	-41.68	414.94	11.55	-30.13
CC(C[NH+]1CC(C)CC(C)C1)NC(=O)C1=C(CC(=O)[O-])C2=CC=CC=C2N1	REAL300004675806	0	56	0.0	-80.12	427.17	10.44	-69.68
CC(C[NH+]1CC(C)CC(C)C1)NC(=O)CN1C=C(C(=O)[O-])C2=CC=CC=C21	REAL300004675807	0	56	0.0	-97.21	426.42	11.90	-85.31
CC(C[NH+]1CC(C)CC(C)C1)NC(=O)C1CC2(CC2C(=O)[O-])C1	REAL300004675808	0	53	0.0	-79.53	386.37	10.90	-68.63
CC(C)[C@@]1(C(=O)[O-])C[C@@H]1C(=O)NC(C)C[NH+]1CC(C)CC(C)C1	REAL300004675809	0	55	0.0	-76.74	398.75	10.73	-66.01
CC1=CC=C(C(=O)[O-])C=C1C(=O)NC(C)C[NH+]1CC(C)CC(C)C1	REAL300004675810	0	52	0.0	-59.86	391.07	10.41	-49.45
CC(C[NH+]1CC(C)CC(C)C1)NC(=O)C1CC(C)(C(=O)[O-])C1	REAL300004675811	0	52	0.0	-66.05	384.19	9.15	-56.90
CC(C[NH+]1CC(C)CC(C)C1)NC(=O)C1=C(C(=O)[O-])SC=C1	REAL300004675812	0	46	0.0	-79.55	362.79	9.67	-69.88
CC(C[NH+]1CC(C)CC(C)C1)NC(=O)C1=CC(C(=O)[O-])=NN1	REAL300004675813	0	46	0.0	-79.90	359.04	6.19	-73.71
CC1=C(C(=O)[O-])C=NC=C1C(=O)NC(C)C[NH+]1CC(C)CC(C)C1	REAL300004675814	0	51	0.0	-75.90	380.52	8.48	-67.42
CC1=CC(C(=O)[O-])=CC=C1C(=O)NC(C)C[NH+]1CC(C)CC(C)C1	REAL300004675815	0	52	0.0	-75.66	391.05	10.42	-65.24
CC(C[NH+]1CC(C)CC(C)C1)NC(=O)C1=CC=C(C(=O)[O-])C=C1Cl	REAL300004675816	0	49	0.0	-74.63	387.62	10.28	-64.35
CC(C[NH+]1CC(C)CC(C)C1)NC(=O)C1CC2(CC(C(=O)[O-])C2)C1	REAL300004675817	0	56	0.0	-77.34	408.96	10.51	-66.83
COC1=CC(C(=O)[O-])=NC(C(=O)NC(C)C[NH+]2CC(C)CC(C)C2)=C1	REAL300004675818	0	52	0.0	-54.74	402.99	7.37	-47.37
CC(C[NH+]1CC(C)CC(C)C1)NC(=O)C1=CC=C(C(=O)[O-])N1C	REAL300004675819	0	50	0.0	-75.71	377.70	8.96	-66.75
CC(C[NH+]1CC(C)CC(C)C1)NC(=O)C1(C(=O)[O-])CC=CC1	REAL300004675820	0	50	0.0	-55.84	371.52	9.26	-46.58
CC(C[NH+]1CC(C)CC(C)C1)NC(=O)C1=CC=C(CCC(=O)[O-])C=C1	REAL300004675821	0	55	0.0	-75.00	418.72	11.35	-63.65
CC1=NNC(C(=O)NC(C)C[NH+]2CC(C)CC(C)C2)=C1C(=O)[O-]	REAL300004675822	0	49	0.0	-76.49	370.56	7.56	-68.93
CC(C[NH+]1CC(C)CC(C)C1)NC(=O)CC1(CC(=O)[O-])CC1	REAL300004675823	0	52	0.0	-67.91	386.60	9.48	-58.43
CC(C[NH+]1CC(C)CC(C)C1)NC(=O)C1CC2(C1)C(C(=O)[O-])C2(F)F	REAL300004675824	0	53	0.0	-72.95	408.55	10.21	-62.74
CC(C[NH+]1CC(C)CC(C)C1)NC(=O)C1=CSC(C(=O)[O-])=N1	REAL300004675825	0	45	0.0	-54.77	364.67	6.89	-47.88
CC1=C(C(=O)NC(C)C[NH+]2CC(C)CC(C)C2)C=C(C(=O)[O-])S1	REAL300004675826	0	49	0.0	-61.27	384.40	9.61	-51.66
CC(C[NH+]1CC(C)CC(C)C1)NC(=O)C1=CC2=C(SC(C(=O)[O-])=C2)S1	REAL300004675827	0	49	0.0	-76.71	404.82	10.32	-66.39
COC1=CC(C(=O)[O-])=C(Cl)C(C(=O)NC(C)C[NH+]2CC(C)CC(C)C2)=C1	REAL300004675828	0	53	0.0	-78.33	412.85	9.46	-68.87
CC1=C(C(=O)[O-])C=CC(F)=C1C(=O)NC(C)C[NH+]1CC(C)CC(C)C1	REAL300004675829	0	52	0.0	-65.26	392.53	10.05	-55.21
CC(C[NH+]1CC(C)CC(C)C1)NC(=O)C1=CC2=C(C(=O)[O-])C=CC=C2S1	REAL300004675830	0	52	0.0	-82.76	410.17	11.02	-71.74
CC(C[NH+]1CC(C)CC(C)C1)NC(=O)CCC1=CC=CN=C1C(=O)[O-]	REAL300004675831	0	54	0.0	-76.45	408.61	9.20	-67.25
CC(C[NH+]1CC(C)CC(C)C1)NC(=O)C12CC(C(=O)[O-])(C1)CO2	REAL300004675832	0	51	0.0	-67.24	384.62	7.22	-60.02
CC(C[NH+]1CC(C)CC(C)C1)NC(=O)/C=C/C1=CC=C(C(=O)[O-])C=C1	REAL300004675833	0	53	0.0	-79.85	409.57	10.93	-68.92
CC(C[NH+]1CC(C)CC(C)C1)NC(=O)C1(C(=O)[O-])CC2(CCC2)C1	REAL300004675834	0	56	0.0	-51.30	406.11	9.99	-41.31
CC(C[NH+]1CC(C)CC(C)C1)NC(=O)C1=C(C(=O)[O-])C=NN1C	REAL300004675835	0	49	0.0	-71.96	380.92	7.16	-64.80
CC(C[NH+]1CC(C)CC(C)C1)NC(=O)C1=CC2=C(N1)C(C(=O)[O-])=CS2	REAL300004675836	0	50	0.0	-62.77	400.17	8.75	-54.02
CC(C[NH+]1CC(C)CC(C)C1)NC(=O)C1=CC2=C(C=C(C(=O)[O-])S2)N1	REAL300004675837	0	50	0.0	-77.41	400.50	8.93	-68.48
CC(C[NH+]1CC(C)CC(C)C1)NC(=O)C1=CC2=C(N1)C(C(=O)[O-])=CO2	REAL300004675838	0	50	0.0	-65.19	391.55	7.88	-57.31
CC1=C(C(=O)[O-])C=CC=C1C(=O)NC(C)C[NH+]1CC(C)CC(C)C1	REAL300004675839	0	52	0.0	-83.25	385.37	10.33	-72.92
CC(C[NH+]1CC(C)CC(C)C1)NC(=O)C=CC1=CC=C(C(=O)[O-])N=C1	REAL300004675840	0	52	0.0	-81.02	405.02	9.05	-71.97
C=C1CCC1(C(=O)[O-])C(=O)NC(C)C[NH+]1CC(C)CC(C)C1	REAL300004675841	0	50	0.0	-60.58	373.83	8.82	-51.76
CC(C[NH+]1CC(C)CC(C)C1)NC(=O)C1=CC(C(=O)[O-])=CS1	REAL300004675842	0	46	0.0	-79.57	368.24	8.74	-70.83
CC(C[NH+]1CC(C)CC(C)C1)NC(=O)[C@@H]1[C@H]2CC[C@H](O2)[C@@H]1C(=O)[O-]	REAL300004675843	0	54	0.0	-63.90	384.29	8.64	-55.26
CC(C[NH+]1CC(C)CC(C)C1)NC(=O)C1=CC=CC2=C(C(=O)[O-])C=CC=C12	REAL300004675844	0	55	0.0	-83.49	411.03	11.82	-71.67
CC(C)[C@]1(C(=O)NC(C)C[NH+]2CC(C)CC(C)C2)C[C@H]1C(=O)[O-]	REAL300004675845	0	55	0.0	-76.29	386.64	10.84	-65.45
CC1=CC(C(=O)[O-])=CC=C1CC(=O)NC(C)C[NH+]1CC(C)CC(C)C1	REAL300004675846	0	55	0.0	-88.99	416.52	10.91	-78.08
CC(C[NH+]1CC(C)CC(C)C1)NC(=O)CC1=CC(C(=O)[O-])=CS1	REAL300004675847	0	49	0.0	-85.11	391.36	9.58	-75.53
CC(C[NH+]1CC(C)CC(C)C1)NC(=O)CC1=CC=C(C(=O)[O-])C(F)=C1	REAL300004675848	0	52	0.0	-89.89	397.62	10.47	-79.42
CC(C[NH+]1CC(C)CC(C)C1)NC(=O)[C@H]1[C@@H](C(=O)[O-])C1(C)C	REAL300004675849	0	52	0.0	-68.95	381.78	9.31	-59.64
CC(C[NH+]1CC(C)CC(C)C1)NC(=O)C1=C2CCCCC2=C(C(=O)[O-])S1	REAL300004675850	0	56	0.0	-66.38	424.03	11.27	-55.11
CC(C[NH+]1CC(C)CC(C)C1)NC(=O)C12CCC(C(=O)[O-])(CC1)CC2	REAL300004675851	0	59	0.0	-77.47	411.39	10.63	-66.84
CC1CCC[N@@H+](C(C)(C)CNC(=O)C2=CC=C(C(=O)[O-])C=C2)C1	REAL300004675852	0	49	0.0	-70.57	360.00	9.05	-61.52
CC1CCC[N@H+](C(C)(C)CNC(=O)C2=CC=C(C(=O)[O-])C=C2)C1	REAL300004675852	1	49	0.0	-69.85	352.91	9.08	-60.77
CC1CCC[N@@H+](C(C)(C)CNC(=O)C2=CC=CC(OCC(=O)[O-])=C2)C1	REAL300004675853	0	53	0.0	-78.46	391.18	9.32	-69.14
CC1CCC[N@H+](C(C)(C)CNC(=O)C2=CC=CC(OCC(=O)[O-])=C2)C1	REAL300004675853	1	53	0.0	-77.45	384.00	9.32	-68.13
CC1CCC[N@@H+](C(C)(C)CNC(=O)C2=CC=CC(C(=O)[O-])=C2)C1	REAL300004675854	0	49	0.0	-79.57	353.28	9.07	-70.50
CC1CCC[N@H+](C(C)(C)CNC(=O)C2=CC=CC(C(=O)[O-])=C2)C1	REAL300004675854	1	49	0.0	-79.97	352.92	9.06	-70.91
CC1CCC[N@@H+](C(C)(C)CNC(=O)C2=CC=C(C(=O)[O-])S2)C1	REAL300004675855	0	46	0.0	-61.24	354.30	8.20	-53.04
CC1CCC[N@H+](C(C)(C)CNC(=O)C2=CC=C(C(=O)[O-])S2)C1	REAL300004675855	1	46	0.0	-61.21	347.21	8.21	-53.00
CC1CCC[N@@H+](C(C)(C)CNC(=O)C2=CC=CC(C(=O)[O-])=N2)C1	REAL300004675856	0	48	0.0	-52.66	351.24	7.32	-45.34
CC1CCC[N@H+](C(C)(C)CNC(=O)C2=CC=CC(C(=O)[O-])=N2)C1	REAL300004675856	1	48	0.0	-52.79	351.03	7.32	-45.47
CC(SC1=CC=CC=C1C(=O)NCC(C)(C)[N@@H+]1CCCC(C)C1)C(=O)[O-]	REAL300004675857	0	56	0.0	-77.41	406.54	10.83	-66.58
CC(SC1=CC=CC=C1C(=O)NCC(C)(C)[N@H+]1CCCC(C)C1)C(=O)[O-]	REAL300004675857	1	56	0.0	-76.89	405.79	10.81	-66.08
CCOC1=CC(C(=O)NCC(C)(C)[N@@H+]2CCCC(C)C2)=CC=C1OCC(=O)[O-]	REAL300004675858	0	60	0.0	-75.44	435.34	10.02	-65.42
CCOC1=CC(C(=O)NCC(C)(C)[N@H+]2CCCC(C)C2)=CC=C1OCC(=O)[O-]	REAL300004675858	1	60	0.0	-75.73	434.98	10.02	-65.71
CC1CCC[N@@H+](C(C)(C)CNC(=O)CCC2=CC=C(C(=O)[O-])C=C2)C1	REAL300004675859	0	55	0.0	-74.80	406.07	10.52	-64.28
CC1CCC[N@H+](C(C)(C)CNC(=O)CCC2=CC=C(C(=O)[O-])C=C2)C1	REAL300004675859	1	55	0.0	-75.08	405.72	10.55	-64.53
CC1CCC[N@@H+](C(C)(C)CNC(=O)C2=CC=NC(C(=O)[O-])=C2)C1	REAL300004675860	0	48	0.0	-82.19	349.36	7.31	-74.88
CC1CCC[N@H+](C(C)(C)CNC(=O)C2=CC=NC(C(=O)[O-])=C2)C1	REAL300004675860	1	48	0.0	-82.56	349.00	7.30	-75.26
CC1CCC[N@@H+](C(C)(C)CNC(=O)C=CC2=CC=C(C(=O)[O-])C=C2)C1	REAL300004675861	0	53	0.0	-74.37	387.79	10.26	-64.11
CC1CCC[N@H+](C(C)(C)CNC(=O)C=CC2=CC=C(C(=O)[O-])C=C2)C1	REAL300004675861	1	53	0.0	-74.56	387.43	10.25	-64.31
CC1CCC[N@@H+](C(C)(C)CNC(=O)C2=CC(C(=O)[O-])=CC([N+](=O)[O-])=C2)C1	REAL300004675862	0	51	0.0	-54.94	388.16	9.71	-45.23
CC1CCC[N@H+](C(C)(C)CNC(=O)C2=CC(C(=O)[O-])=CC([N+](=O)[O-])=C2)C1	REAL300004675862	1	51	0.0	-71.46	381.07	9.72	-61.74
CC1CCC[N@@H+](C(C)(C)CNC(=O)C2=CC(C(=O)[O-])=CC([N+](=O)[O-])=C2)C1	REAL300004675863	0	51	0.0	-54.94	388.16	9.71	-45.23
CC1CCC[N@H+](C(C)(C)CNC(=O)C2=CC(C(=O)[O-])=CC([N+](=O)[O-])=C2)C1	REAL300004675863	1	51	0.0	-71.46	381.07	9.72	-61.74
CC1=C(C(=O)[O-])C=NN1C1=CC=C(C(=O)NCC(C)(C)[N@@H+]2CCCC(C)C2)C=C1	REAL300004675864	0	59	0.0	-76.72	436.09	10.62	-66.10
CC1=C(C(=O)[O-])C=NN1C1=CC=C(C(=O)NCC(C)(C)[N@H+]2CCCC(C)C2)C=C1	REAL300004675864	1	59	0.0	-75.96	429.55	10.66	-65.30
CC1CCC[N@@H+](C(C)(C)CNC(=O)C2=CC(C(=O)[O-])=NN2C2=CC=CC=C2)C1	REAL300004675865	0	56	0.0	-69.46	417.99	10.09	-59.37
CC1CCC[N@H+](C(C)(C)CNC(=O)C2=CC(C(=O)[O-])=NN2C2=CC=CC=C2)C1	REAL300004675865	1	56	0.0	-68.22	411.33	10.10	-58.12
CC1CCC[N@@H+](C(C)(C)CNC(=O)C2=CC=C(C(=O)[O-])O2)C1	REAL300004675866	0	46	0.0	-54.92	346.43	7.43	-47.49
CC1CCC[N@H+](C(C)(C)CNC(=O)C2=CC=C(C(=O)[O-])O2)C1	REAL300004675866	1	46	0.0	-55.01	346.08	7.44	-47.57
CC1CCC[N@@H+](C(C)(C)CNC(=O)CCC2=CC=CC=C2C(=O)[O-])C1	REAL300004675867	0	55	0.0	-61.74	390.94	10.31	-51.43
CC1CCC[N@H+](C(C)(C)CNC(=O)CCC2=CC=CC=C2C(=O)[O-])C1	REAL300004675867	1	55	0.0	-63.87	390.04	10.28	-53.59
CC1=CC(C(=O)NCC(C)(C)[N@@H+]2CCCC(C)C2)=CC(C)=C1OCC(=O)[O-]	REAL300004675868	0	59	0.0	-73.75	435.19	10.88	-62.87
CC1=CC(C(=O)NCC(C)(C)[N@H+]2CCCC(C)C2)=CC(C)=C1OCC(=O)[O-]	REAL300004675868	1	59	0.0	-72.99	428.02	10.91	-62.08
CC1CCC[N@@H+](C(C)(C)CNC(=O)CC2=CC=CC(C(=O)[O-])=C2)C1	REAL300004675869	0	52	0.0	-78.19	384.69	9.72	-68.47
CC1CCC[N@H+](C(C)(C)CNC(=O)CC2=CC=CC(C(=O)[O-])=C2)C1	REAL300004675869	1	52	0.0	-80.59	384.32	9.73	-70.86
CC1CCC[N@@H+](C(C)(C)CNC(=O)C2CCCC(C(=O)[O-])C2)C1	REAL300004675870	0	55	0.0	-78.29	372.73	9.13	-69.16
CC1CCC[N@H+](C(C)(C)CNC(=O)C2CCCC(C(=O)[O-])C2)C1	REAL300004675870	1	55	0.0	-77.67	384.45	9.27	-68.40
CC1CCC[N@@H+](C(C)(C)CNC(=O)C2=CC=C(C(=O)[O-])N=C2)C1	REAL300004675871	0	48	0.0	-69.72	355.88	7.27	-62.45
CC1CCC[N@H+](C(C)(C)CNC(=O)C2=CC=C(C(=O)[O-])N=C2)C1	REAL300004675871	1	48	0.0	-69.21	348.79	7.27	-61.94
CC1CCC[N@@H+](C(C)(C)CNC(=O)C2=CC=C(C(=O)[O-])C=N2)C1	REAL300004675872	0	48	0.0	-58.19	350.67	7.33	-50.86
CC1CCC[N@H+](C(C)(C)CNC(=O)C2=CC=C(C(=O)[O-])C=N2)C1	REAL300004675872	1	48	0.0	-58.45	357.05	7.31	-51.14
CC1CCC[N@@H+](C(C)(C)CNC(=O)CC(C)(C)CC(=O)[O-])C1	REAL300004675873	0	54	0.0	-69.02	369.17	8.47	-60.55
CC1CCC[N@H+](C(C)(C)CNC(=O)CC(C)(C)CC(=O)[O-])C1	REAL300004675873	1	54	0.0	-68.61	368.81	8.49	-60.12
CC1CCC[N@@H+](C(C)(C)CNC(=O)C2=CC=C(C(=O)[O-])C=C2F)C1	REAL300004675874	0	49	0.0	-69.99	357.79	9.14	-60.85
CC1CCC[N@H+](C(C)(C)CNC(=O)C2=CC=C(C(=O)[O-])C=C2F)C1	REAL300004675874	1	49	0.0	-70.32	357.44	9.14	-61.18
CC1CCC[N@@H+](C(C)(C)CNC(=O)C2=CN=C(C(=O)[O-])C=N2)C1	REAL300004675875	0	47	0.0	-61.22	346.11	5.46	-55.76
CC1CCC[N@H+](C(C)(C)CNC(=O)C2=CN=C(C(=O)[O-])C=N2)C1	REAL300004675875	1	47	0.0	-61.51	352.64	5.46	-56.05
CC1CCC[N@@H+](C(C)(C)CNC(=O)[C@H]2CC[C@H](C(=O)[O-])CC2)C1	REAL300004675876	0	55	0.0	-69.16	384.80	9.26	-59.90
CC1CCC[N@H+](C(C)(C)CNC(=O)[C@H]2CC[C@H](C(=O)[O-])CC2)C1	REAL300004675876	1	55	0.0	-69.61	379.04	9.30	-60.31
CC1CCC[N@@H+](C(C)(C)CNC(=O)C2CCC(C(=O)[O-])CC2)C1	REAL300004675877	0	55	0.0	-68.83	384.82	9.25	-59.58
CC1CCC[N@H+](C(C)(C)CNC(=O)C2CCC(C(=O)[O-])CC2)C1	REAL300004675877	1	55	0.0	-69.63	379.05	9.32	-60.31
CC1CCC[N@@H+](C(C)(C)CNC(=O)CC2=CC=C(C(=O)[O-])C=C2)C1	REAL300004675878	0	52	0.0	-83.31	384.68	9.73	-73.58
CC1CCC[N@H+](C(C)(C)CNC(=O)CC2=CC=C(C(=O)[O-])C=C2)C1	REAL300004675878	1	52	0.0	-82.92	384.32	9.74	-73.18
CC1CCC[N@@H+](C(C)(C)CNC(=O)CN2C=C(C(=O)[O-])N=N2)C1	REAL300004675879	0	48	0.0	-84.31	361.85	5.70	-78.61
CC1CCC[N@H+](C(C)(C)CNC(=O)CN2C=C(C(=O)[O-])N=N2)C1	REAL300004675879	1	48	0.0	-83.86	361.47	5.72	-78.14
CC1=NC(C(=O)NCC(C)(C)[N@@H+]2CCCC(C)C2)=CC=C1C(=O)[O-]	REAL300004675880	0	51	0.0	-60.38	370.70	7.96	-52.42
CC1=NC(C(=O)NCC(C)(C)[N@H+]2CCCC(C)C2)=CC=C1C(=O)[O-]	REAL300004675880	1	51	0.0	-60.40	376.98	7.92	-52.48
CC1CCC[N@@H+](C(C)(C)CNC(=O)C2=CC(Br)=CC(C(=O)[O-])=C2)C1	REAL300004675881	0	49	0.0	-73.27	381.28	9.65	-63.62
CC1CCC[N@H+](C(C)(C)CNC(=O)C2=CC(Br)=CC(C(=O)[O-])=C2)C1	REAL300004675881	1	49	0.0	-72.33	374.20	9.67	-62.66
CC1CCC[N@@H+](C(C)(C)CNC(=O)C2=CC=C(C(=O)[O-])C=C2)C1	REAL300004675882	0	49	0.0	-70.57	360.00	9.05	-61.52
CC1CCC[N@H+](C(C)(C)CNC(=O)C2=CC=C(C(=O)[O-])C=C2)C1	REAL300004675882	1	49	0.0	-69.85	352.91	9.08	-60.77
CC1CCC[N@@H+](C(C)(C)CNC(=O)[C@H]2CC[C@@H](C(=O)[O-])C2)C1	REAL300004675883	0	52	0.0	-75.27	368.29	8.57	-66.70
CC1CCC[N@H+](C(C)(C)CNC(=O)[C@H]2CC[C@@H](C(=O)[O-])C2)C1	REAL300004675883	1	52	0.0	-75.28	367.35	8.60	-66.68
CC1CCC[N@@H+](C(C)(C)CNC(=O)C2=CC=CC(CC(=O)[O-])=C2)C1	REAL300004675884	0	52	0.0	-73.33	382.29	9.81	-63.52
CC1CCC[N@H+](C(C)(C)CNC(=O)C2=CC=CC(CC(=O)[O-])=C2)C1	REAL300004675884	1	52	0.0	-73.38	375.10	9.81	-63.57
CC1CCC[N@@H+](C(C)(C)CNC(=O)C2=CC=CC=C2C2=CC=CC=C2C(=O)[O-])C1	REAL300004675885	0	59	0.0	-66.10	419.34	12.44	-53.66
CC1CCC[N@H+](C(C)(C)CNC(=O)C2=CC=CC=C2C2=CC=CC=C2C(=O)[O-])C1	REAL300004675885	1	59	0.0	-62.81	418.88	12.46	-50.35
CC1CCC[N@@H+](C(C)(C)CNC(=O)C2=C(CC(=O)[O-])OC=C2)C1	REAL300004675886	0	49	0.0	-70.74	355.72	7.98	-62.76
CC1CCC[N@H+](C(C)(C)CNC(=O)C2=C(CC(=O)[O-])OC=C2)C1	REAL300004675886	1	49	0.0	-69.58	355.36	7.98	-61.60
CC1=COC(CC(=O)[O-])=C1C(=O)NCC(C)(C)[N@@H+]1CCCC(C)C1	REAL300004675887	0	52	0.0	-66.12	382.58	8.60	-57.52
CC1=COC(CC(=O)[O-])=C1C(=O)NCC(C)(C)[N@H+]1CCCC(C)C1	REAL300004675887	1	52	0.0	-69.44	388.95	8.59	-60.85
CC1CCC[N@@H+](C(C)(C)CNC(=O)C2=CC(C(=O)[O-])=CC=N2)C1	REAL300004675888	0	48	0.0	-66.14	350.72	7.34	-58.80
CC1CCC[N@H+](C(C)(C)CNC(=O)C2=CC(C(=O)[O-])=CC=N2)C1	REAL300004675888	1	48	0.0	-66.40	350.51	7.34	-59.06
CC1CCC[N@@H+](C(C)(C)CNC(=O)C23CC(C(=O)[O-])(C2)C3)C1	REAL300004675889	0	50	0.0	-67.78	363.42	8.62	-59.16
CC1CCC[N@H+](C(C)(C)CNC(=O)C23CC(C(=O)[O-])(C2)C3)C1	REAL300004675889	1	50	0.0	-67.18	356.14	8.64	-58.54
CC1CCC[N@@H+](C(C)(C)CNC(=O)CC2CCC(C(=O)[O-])CC2)C1	REAL300004675890	0	58	0.0	-62.49	396.55	9.72	-52.77
CC1CCC[N@H+](C(C)(C)CNC(=O)CC2CCC(C(=O)[O-])CC2)C1	REAL300004675890	1	58	0.0	-76.21	397.71	10.00	-66.21
CC1CCC[N@@H+](C(C)(C)CNC(=O)C23CCC(C(=O)[O-])(CC2)C3)C1	REAL300004675891	0	56	0.0	-79.75	394.07	9.43	-70.32
CC1CCC[N@H+](C(C)(C)CNC(=O)C23CCC(C(=O)[O-])(CC2)C3)C1	REAL300004675891	1	56	0.0	-78.67	386.77	9.43	-69.24
CC1CCC[N@@H+](C(C)(C)CNC(=O)C23CCC(C(=O)[O-])(CC2)CC3)C1	REAL300004675892	0	59	0.0	-72.81	403.57	9.93	-62.88
CC1CCC[N@H+](C(C)(C)CNC(=O)C23CCC(C(=O)[O-])(CC2)CC3)C1	REAL300004675892	1	59	0.0	-72.33	396.49	9.96	-62.37
CC1CCC[N@@H+](C(C)(C)CNC(=O)CC(C)(C)CC(=O)[O-])C1	REAL300004675893	0	54	0.0	-69.02	369.17	8.47	-60.55
CC1CCC[N@H+](C(C)(C)CNC(=O)CC(C)(C)CC(=O)[O-])C1	REAL300004675893	1	54	0.0	-68.61	368.81	8.49	-60.12
CC1CCC[N@@H+](C(C)(C)CNC(=O)C2=CC=NC3=C(C(=O)[O-])C=NN32)C1	REAL300004675894	0	51	0.0	-67.83	381.87	8.35	-59.48
CC1CCC[N@H+](C(C)(C)CNC(=O)C2=CC=NC3=C(C(=O)[O-])C=NN32)C1	REAL300004675894	1	51	0.0	-68.17	381.52	8.36	-59.81
CC1CCC[N@@H+](C(C)(C)CNC(=O)C2=C(CC(=O)[O-])C3=CC=CC=C3N2)C1	REAL300004675895	0	56	0.0	-74.51	405.41	9.78	-64.73
CC1CCC[N@H+](C(C)(C)CNC(=O)C2=C(CC(=O)[O-])C3=CC=CC=C3N2)C1	REAL300004675895	1	56	0.0	-75.07	405.07	9.78	-65.29
CC1CCC[N@@H+](C(C)(C)CNC(=O)C2=NOC(C(=O)[O-])=C2)C1	REAL300004675896	0	45	0.0	-56.61	334.00	6.62	-49.99
CC1CCC[N@H+](C(C)(C)CNC(=O)C2=NOC(C(=O)[O-])=C2)C1	REAL300004675896	1	45	0.0	-56.84	340.52	6.61	-50.23
CC1CCC[N@@H+](C(C)(C)CNC(=O)C2(C(=O)[O-])CCCC2)C1	REAL300004675897	0	52	0.0	-47.23	356.85	8.58	-38.65
CC1CCC[N@H+](C(C)(C)CNC(=O)C2(C(=O)[O-])CCCC2)C1	REAL300004675897	1	52	0.0	-51.47	363.81	8.72	-42.75
CC1CCC[N@@H+](C(C)(C)CNC(=O)CC2CCCC3=CC=C(C(=O)[O-])C=C32)C1	REAL300004675898	0	62	0.0	-68.06	438.98	11.96	-56.10
CC1CCC[N@H+](C(C)(C)CNC(=O)CC2CCCC3=CC=C(C(=O)[O-])C=C32)C1	REAL300004675898	1	62	0.0	-65.77	431.88	11.96	-53.81
CC1=C(C(=O)NCC(C)(C)[N@@H+]2CCCC(C)C2)C=C(C(=O)[O-])O1	REAL300004675899	0	49	0.0	-60.16	363.14	8.18	-51.98
CC1=C(C(=O)NCC(C)(C)[N@H+]2CCCC(C)C2)C=C(C(=O)[O-])O1	REAL300004675899	1	49	0.0	-60.43	362.79	8.20	-52.23
CC1=C(C(=O)[O-])OC(C(=O)NCC(C)(C)[N@@H+]2CCCC(C)C2)=C1	REAL300004675900	0	49	0.0	-55.20	357.62	8.04	-47.16
CC1=C(C(=O)[O-])OC(C(=O)NCC(C)(C)[N@H+]2CCCC(C)C2)=C1	REAL300004675900	1	49	0.0	-55.16	364.01	8.03	-47.13
CC1CCC[N@@H+](C(C)(C)CNC(=O)CN2C=C(C(=O)[O-])C=N2)C1	REAL300004675901	0	49	0.0	-79.79	366.73	7.19	-72.60
CC1CCC[N@H+](C(C)(C)CNC(=O)CN2C=C(C(=O)[O-])C=N2)C1	REAL300004675901	1	49	0.0	-79.37	366.37	7.21	-72.16
CC1CCC[N@@H+](C(C)(C)CNC(=O)C2=CC=C(C=CC(=O)[O-])O2)C1	REAL300004675902	0	50	0.0	-59.60	379.55	8.62	-50.98
CC1CCC[N@H+](C(C)(C)CNC(=O)C2=CC=C(C=CC(=O)[O-])O2)C1	REAL300004675902	1	50	0.0	-59.86	379.20	8.64	-51.22
CC1CCC[N@@H+](C(C)(C)CNC(=O)C2(C(=O)[O-])CC3(CCC3)C2)C1	REAL300004675903	0	56	0.0	-48.72	384.93	9.77	-38.95
CC1CCC[N@H+](C(C)(C)CNC(=O)C2(C(=O)[O-])CC3(CCC3)C2)C1	REAL300004675903	1	56	0.0	-47.08	383.82	9.77	-37.31
CC1CCC[N@@H+](C(C)(C)CNC(=O)C2=CC=C(OCC(=O)[O-])C=C2)C1	REAL300004675904	0	53	0.0	-70.88	391.10	9.34	-61.54
CC1CCC[N@H+](C(C)(C)CNC(=O)C2=CC=C(OCC(=O)[O-])C=C2)C1	REAL300004675904	1	53	0.0	-70.18	383.92	9.35	-60.83
CC1CCC[N@@H+](C(C)(C)CNC(=O)C2CC(C(=O)[O-])=NN2C2=CC=CC=C2)C1	REAL300004675905	0	58	0.0	-74.57	427.85	9.61	-64.96
CC1CCC[N@H+](C(C)(C)CNC(=O)C2CC(C(=O)[O-])=NN2C2=CC=CC=C2)C1	REAL300004675905	1	58	0.0	-78.77	420.72	9.64	-69.13
CC1CCC[N@@H+](C(C)(C)CNC(=O)CCSCC(=O)[O-])C1	REAL300004675906	0	49	0.0	-67.43	369.84	8.24	-59.19
CC1CCC[N@H+](C(C)(C)CNC(=O)CCSCC(=O)[O-])C1	REAL300004675906	1	49	0.0	-67.21	369.48	8.25	-58.96
CC1CCC[N@@H+](C(C)(C)CNC(=O)C2=CC=C(C(=O)[O-])C=N2)C1	REAL300004675907	0	48	0.0	-58.19	350.67	7.33	-50.86
CC1CCC[N@H+](C(C)(C)CNC(=O)C2=CC=C(C(=O)[O-])C=N2)C1	REAL300004675907	1	48	0.0	-58.45	357.05	7.31	-51.14
CC1CCC[N@@H+](C(C)(C)CNC(=O)C2=CC(C(=O)[O-])=NN2C)C1	REAL300004675908	0	49	0.0	-79.42	352.64	6.95	-72.47
CC1CCC[N@H+](C(C)(C)CNC(=O)C2=CC(C(=O)[O-])=NN2C)C1	REAL300004675908	1	49	0.0	-66.13	355.36	6.73	-59.40
C[C@@H]1C[C@H](C(=O)NCC(C)(C)[N@@H+]2CCCC(C)C2)O[C@H]1C(=O)[O-]	REAL300004675909	0	53	0.0	-73.77	375.60	8.59	-65.18
C[C@@H]1C[C@H](C(=O)NCC(C)(C)[N@H+]2CCCC(C)C2)O[C@H]1C(=O)[O-]	REAL300004675909	1	53	0.0	-73.70	375.30	8.58	-65.12
CC1CCC[N@@H+](C(C)(C)CNC(=O)C(C)(C)CCC(=O)[O-])C1	REAL300004675910	0	54	0.0	-74.65	377.98	8.60	-66.05
CC1CCC[N@H+](C(C)(C)CNC(=O)C(C)(C)CCC(=O)[O-])C1	REAL300004675910	1	54	0.0	-74.14	377.62	8.61	-65.53
CC1CCC[N@@H+](C(C)(C)CNC(=O)C2=CC=C(CC(=O)[O-])C=C2)C1	REAL300004675911	0	52	0.0	-66.74	382.19	9.82	-56.92
CC1CCC[N@H+](C(C)(C)CNC(=O)C2=CC=C(CC(=O)[O-])C=C2)C1	REAL300004675911	1	52	0.0	-66.10	375.10	9.83	-56.27
CC1CCC[N@@H+](C(C)(C)CNC(=O)C2=CC=C(C=CC(=O)[O-])C=C2)C1	REAL300004675912	0	53	0.0	-72.32	392.09	10.32	-62.00
CC1CCC[N@H+](C(C)(C)CNC(=O)C2=CC=C(C=CC(=O)[O-])C=C2)C1	REAL300004675912	1	53	0.0	-71.98	384.99	10.36	-61.62
CC1CCC[N@@H+](C(C)(C)CNC(=O)C=CC2=CC(C(=O)[O-])=CO2)C1	REAL300004675913	0	50	0.0	-70.66	379.08	8.48	-62.18
CC1CCC[N@H+](C(C)(C)CNC(=O)C=CC2=CC(C(=O)[O-])=CO2)C1	REAL300004675913	1	50	0.0	-70.91	378.72	8.51	-62.40
CC1CCC[N@@H+](C(C)(C)CNC(=O)C2=CC=CC=C2CCC(=O)[O-])C1	REAL300004675914	0	55	0.0	-76.45	394.66	10.57	-65.88
CC1CCC[N@H+](C(C)(C)CNC(=O)C2=CC=CC=C2CCC(=O)[O-])C1	REAL300004675914	1	55	0.0	-75.03	388.27	10.60	-64.43
CC1CCC[N@@H+](C(C)(C)CNC(=O)COCC2=C(C(=O)[O-])N=CO2)C1	REAL300004675915	0	52	0.0	-77.72	392.79	4.78	-72.94
CC1CCC[N@H+](C(C)(C)CNC(=O)COCC2=C(C(=O)[O-])N=CO2)C1	REAL300004675915	1	52	0.0	-76.80	385.70	4.80	-72.00
CC1CCC[N@@H+](C(C)(C)CNC(=O)C=CC2=CC=C(C(=O)[O-])O2)C1	REAL300004675916	0	50	0.0	-64.49	380.61	8.84	-55.65
CC1CCC[N@H+](C(C)(C)CNC(=O)C=CC2=CC=C(C(=O)[O-])O2)C1	REAL300004675916	1	50	0.0	-64.66	373.52	8.86	-55.80
CC1CCC[N@@H+](C(C)(C)CNC(=O)[C@H]2CC[C@@H](C(=O)[O-])C2)C1	REAL300004675917	0	52	0.0	-75.27	368.29	8.57	-66.70
CC1CCC[N@H+](C(C)(C)CNC(=O)[C@H]2CC[C@@H](C(=O)[O-])C2)C1	REAL300004675917	1	52	0.0	-75.28	367.35	8.60	-66.68
CC1=CC=C(C(=O)NCC(C)(C)[N@@H+]2CCCC(C)C2)C=C1C(=O)[O-]	REAL300004675918	0	52	0.0	-79.38	369.35	9.64	-69.74
CC1=CC=C(C(=O)NCC(C)(C)[N@H+]2CCCC(C)C2)C=C1C(=O)[O-]	REAL300004675918	1	52	0.0	-79.29	368.92	9.60	-69.69
CC1CCC[N@@H+](C(C)(C)CNC(=O)C2=CN=CC(C(=O)[O-])=C2)C1	REAL300004675919	0	48	0.0	-72.51	355.26	7.26	-65.25
CC1CCC[N@H+](C(C)(C)CNC(=O)C2=CN=CC(C(=O)[O-])=C2)C1	REAL300004675919	1	48	0.0	-72.30	354.81	7.26	-65.04
CC1=NC=C(C(=O)[O-])C=C1C(=O)NCC(C)(C)[N@@H+]1CCCC(C)C1	REAL300004675920	0	51	0.0	-54.19	371.55	7.91	-46.28
CC1=NC=C(C(=O)[O-])C=C1C(=O)NCC(C)(C)[N@H+]1CCCC(C)C1	REAL300004675920	1	51	0.0	-54.56	364.38	7.91	-46.65
CC1CCC[N@@H+](C(C)(C)CNC(=O)CN2C=CC(C(=O)[O-])=N2)C1	REAL300004675921	0	49	0.0	-88.36	366.09	7.20	-81.16
CC1CCC[N@H+](C(C)(C)CNC(=O)CN2C=CC(C(=O)[O-])=N2)C1	REAL300004675921	1	49	0.0	-90.87	365.71	7.24	-83.63
CC1CCC[N@@H+](C(C)(C)CNC(=O)CCCN2C=CC(C(=O)[O-])=N2)C1	REAL300004675922	0	55	0.0	-91.18	409.71	8.58	-82.60
CC1CCC[N@H+](C(C)(C)CNC(=O)CCCN2C=CC(C(=O)[O-])=N2)C1	REAL300004675922	1	55	0.0	-90.76	409.35	8.60	-82.16
CC1CCC[N@@H+](C(C)(C)CNC(=O)[C@H]2CC[C@@H](CCC(=O)[O-])O2)C1	REAL300004675923	0	56	0.0	-77.92	396.82	8.99	-68.93
CC1CCC[N@H+](C(C)(C)CNC(=O)[C@H]2CC[C@@H](CCC(=O)[O-])O2)C1	REAL300004675923	1	56	0.0	-77.84	396.49	8.98	-68.86
CC1CCC[N@@H+](C(C)(C)CNC(=O)CC[C@@H]2C[C@H](C(=O)[O-])CO2)C1	REAL300004675924	0	56	0.0	-68.11	402.07	7.84	-60.27
CC1CCC[N@H+](C(C)(C)CNC(=O)CC[C@@H]2C[C@H](C(=O)[O-])CO2)C1	REAL300004675924	1	56	0.0	-69.97	401.55	7.85	-62.12
CC1=C(C(=O)NCC(C)(C)[N@@H+]2CCCC(C)C2)OC(C(=O)[O-])=C1	REAL300004675925	0	49	0.0	-55.24	357.50	8.14	-47.10
CC1=C(C(=O)NCC(C)(C)[N@H+]2CCCC(C)C2)OC(C(=O)[O-])=C1	REAL300004675925	1	49	0.0	-55.17	363.89	8.12	-47.05
CC1CCC[N@@H+](C(C)(C)CNC(=O)[C@@H]2C3C=CC(CC3)[C@@H]2C(=O)[O-])C1	REAL300004675926	0	57	0.0	-54.74	391.59	10.07	-44.67
CC1CCC[N@H+](C(C)(C)CNC(=O)[C@@H]2C3C=CC(CC3)[C@@H]2C(=O)[O-])C1	REAL300004675926	1	57	0.0	-43.43	374.13	10.43	-33.00
CC1CCC[N@@H+](C(C)(C)CNC(=O)[C@H]2CCCC[C@H]2C(=O)[O-])C1	REAL300004675927	0	55	0.0	-70.24	366.68	9.83	-60.41
CC1CCC[N@H+](C(C)(C)CNC(=O)[C@H]2CCCC[C@H]2C(=O)[O-])C1	REAL300004675927	1	55	0.0	-66.70	373.03	9.82	-56.88
CC1CCC[N@@H+](C(C)(C)CNC(=O)CN2CCCC(C(=O)[O-])C2)C1	REAL300004675928	1	57	0.0	-72.65	393.79	7.16	-65.49
CC1CCC[N@H+](C(C)(C)CNC(=O)CN2CCCC(C(=O)[O-])C2)C1	REAL300004675928	1	57	0.0	-67.84	392.82	7.14	-60.70
CC1CCC[N@@H+](C(C)(C)CNC(=O)C2(C(=O)[O-])CC2C2=CC=CC=C2)C1	REAL300004675929	0	56	0.0	-43.38	395.14	11.08	-32.30
CC1CCC[N@H+](C(C)(C)CNC(=O)C2(C(=O)[O-])CC2C2=CC=CC=C2)C1	REAL300004675929	1	56	0.0	-47.51	394.93	11.07	-36.44
CC1CCC[N@@H+](C(C)(C)CNC(=O)C2=C(CC(=O)[O-])C3=CC=CC=C3N2)C1	REAL300004675930	0	56	0.0	-74.51	405.41	9.78	-64.73
CC1CCC[N@H+](C(C)(C)CNC(=O)C2=C(CC(=O)[O-])C3=CC=CC=C3N2)C1	REAL300004675930	1	56	0.0	-75.07	405.07	9.78	-65.29
CC1CCC[N@@H+](C(C)(C)CNC(=O)CN2C=C(C(=O)[O-])C3=CC=CC=C32)C1	REAL300004675931	0	56	0.0	-88.80	411.29	11.20	-77.60
CC1CCC[N@H+](C(C)(C)CNC(=O)CN2C=C(C(=O)[O-])C3=CC=CC=C32)C1	REAL300004675931	1	56	0.0	-91.30	410.95	11.20	-80.10
CC1CCC[N@@H+](C(C)(C)CNC(=O)C2CC3(CC3C(=O)[O-])C2)C1	REAL300004675932	0	53	0.0	-78.60	383.79	9.44	-69.16
CC1CCC[N@H+](C(C)(C)CNC(=O)C2CC3(CC3C(=O)[O-])C2)C1	REAL300004675932	1	53	0.0	-67.98	381.69	9.39	-58.59
CC(C)[C@@]1(C(=O)[O-])C[C@@H]1C(=O)NCC(C)(C)[N@@H+]1CCCC(C)C1	REAL300004675933	0	55	0.0	-74.86	389.93	10.25	-64.61
CC(C)[C@@]1(C(=O)[O-])C[C@@H]1C(=O)NCC(C)(C)[N@H+]1CCCC(C)C1	REAL300004675933	1	55	0.0	-68.40	392.90	10.10	-58.30
CC1=CC=C(C(=O)[O-])C=C1C(=O)NCC(C)(C)[N@@H+]1CCCC(C)C1	REAL300004675934	0	52	0.0	-55.19	369.43	9.78	-45.41
CC1=CC=C(C(=O)[O-])C=C1C(=O)NCC(C)(C)[N@H+]1CCCC(C)C1	REAL300004675934	1	52	0.0	-55.26	368.95	9.74	-45.52
CC1CCC[N@@H+](C(C)(C)CNC(=O)C2CC(C)(C(=O)[O-])C2)C1	REAL300004675935	0	52	0.0	-74.23	371.38	8.49	-65.74
CC1CCC[N@H+](C(C)(C)CNC(=O)C2CC(C)(C(=O)[O-])C2)C1	REAL300004675935	1	52	0.0	-60.51	362.08	8.47	-52.04
CC1CCC[N@@H+](C(C)(C)CNC(=O)C2=C(C(=O)[O-])SC=C2)C1	REAL300004675936	0	46	0.0	-72.48	350.18	8.87	-63.61
CC1CCC[N@H+](C(C)(C)CNC(=O)C2=C(C(=O)[O-])SC=C2)C1	REAL300004675936	1	46	0.0	-76.22	348.09	8.98	-67.24
CC1CCC[N@@H+](C(C)(C)CNC(=O)C2=CC(C(=O)[O-])=NN2)C1	REAL300004675937	0	46	0.0	-74.57	343.96	5.47	-69.10
CC1CCC[N@H+](C(C)(C)CNC(=O)C2=CC(C(=O)[O-])=NN2)C1	REAL300004675937	1	46	0.0	-74.53	343.51	5.48	-69.05
CC1=C(C(=O)[O-])C=NC=C1C(=O)NCC(C)(C)[N@@H+]1CCCC(C)C1	REAL300004675938	0	51	0.0	-70.37	365.65	7.81	-62.56
CC1=C(C(=O)[O-])C=NC=C1C(=O)NCC(C)(C)[N@H+]1CCCC(C)C1	REAL300004675938	1	51	0.0	-70.12	365.31	7.82	-62.30
CC1=CC(C(=O)[O-])=CC=C1C(=O)NCC(C)(C)[N@@H+]1CCCC(C)C1	REAL300004675939	0	52	0.0	-70.09	368.88	9.74	-60.35
CC1=CC(C(=O)[O-])=CC=C1C(=O)NCC(C)(C)[N@H+]1CCCC(C)C1	REAL300004675939	1	52	0.0	-69.91	368.94	9.74	-60.17
CC1CCC[N@@H+](C(C)(C)CNC(=O)C2=CC=C(C(=O)[O-])C=C2Cl)C1	REAL300004675940	0	49	0.0	-68.59	365.75	9.57	-59.02
CC1CCC[N@H+](C(C)(C)CNC(=O)C2=CC=C(C(=O)[O-])C=C2Cl)C1	REAL300004675940	1	49	0.0	-68.86	365.40	9.57	-59.29
CC1CCC[N@@H+](C(C)(C)CNC(=O)C2CC3(CC(C(=O)[O-])C3)C2)C1	REAL300004675941	0	56	0.0	-72.19	394.09	9.92	-62.27
CC1CCC[N@H+](C(C)(C)CNC(=O)C2CC3(CC(C(=O)[O-])C3)C2)C1	REAL300004675941	1	56	0.0	-71.53	400.29	9.91	-61.62
COC1=CC(C(=O)[O-])=NC(C(=O)NCC(C)(C)[N@@H+]2CCCC(C)C2)=C1	REAL300004675942	0	52	0.0	-50.84	381.13	6.66	-44.18
COC1=CC(C(=O)[O-])=NC(C(=O)NCC(C)(C)[N@H+]2CCCC(C)C2)=C1	REAL300004675942	1	52	0.0	-51.16	380.76	6.64	-44.52
CC1CCC[N@@H+](C(C)(C)CNC(=O)C2=CC=C(C(=O)[O-])N2C)C1	REAL300004675943	0	50	0.0	-61.35	359.55	8.49	-52.86
CC1CCC[N@H+](C(C)(C)CNC(=O)C2=CC=C(C(=O)[O-])N2C)C1	REAL300004675943	1	50	0.0	-69.76	362.28	8.27	-61.49
CC1CCC[N@@H+](C(C)(C)CNC(=O)C2(C(=O)[O-])CC=CC2)C1	REAL300004675944	0	50	0.0	-46.73	350.81	8.43	-38.30
CC1CCC[N@H+](C(C)(C)CNC(=O)C2(C(=O)[O-])CC=CC2)C1	REAL300004675944	1	50	0.0	-45.39	348.11	8.64	-36.75
CC1CCC[N@@H+](C(C)(C)CNC(=O)C2=CC=C(CCC(=O)[O-])C=C2)C1	REAL300004675945	0	55	0.0	-69.99	403.58	10.61	-59.38
CC1CCC[N@H+](C(C)(C)CNC(=O)C2=CC=C(CCC(=O)[O-])C=C2)C1	REAL300004675945	1	55	0.0	-69.50	396.49	10.63	-58.87
CC1=NNC(C(=O)NCC(C)(C)[N@@H+]2CCCC(C)C2)=C1C(=O)[O-]	REAL300004675946	0	49	0.0	-71.66	355.53	6.86	-64.80
CC1=NNC(C(=O)NCC(C)(C)[N@H+]2CCCC(C)C2)=C1C(=O)[O-]	REAL300004675946	1	49	0.0	-70.63	348.45	6.88	-63.75
CC1CCC[N@@H+](C(C)(C)CNC(=O)CC2(CC(=O)[O-])CC2)C1	REAL300004675947	0	52	0.0	-59.23	361.47	8.71	-50.52
CC1CCC[N@H+](C(C)(C)CNC(=O)CC2(CC(=O)[O-])CC2)C1	REAL300004675947	1	52	0.0	-57.50	365.52	8.78	-48.72
CC1CCC[N@@H+](C(C)(C)CNC(=O)C2CC3(C2)C(C(=O)[O-])C3(F)F)C1	REAL300004675948	0	53	0.0	-74.72	392.39	9.49	-65.23
CC1CCC[N@H+](C(C)(C)CNC(=O)C2CC3(C2)C(C(=O)[O-])C3(F)F)C1	REAL300004675948	1	53	0.0	-76.55	386.64	9.55	-67.00
CC1CCC[N@@H+](C(C)(C)CNC(=O)C2=CSC(C(=O)[O-])=N2)C1	REAL300004675949	0	45	0.0	-50.84	342.94	6.21	-44.63
CC1CCC[N@H+](C(C)(C)CNC(=O)C2=CSC(C(=O)[O-])=N2)C1	REAL300004675949	1	45	0.0	-50.62	349.31	6.19	-44.43
CC1=C(C(=O)NCC(C)(C)[N@@H+]2CCCC(C)C2)C=C(C(=O)[O-])S1	REAL300004675950	0	49	0.0	-56.59	362.53	8.91	-47.68
CC1=C(C(=O)NCC(C)(C)[N@H+]2CCCC(C)C2)C=C(C(=O)[O-])S1	REAL300004675950	1	49	0.0	-56.89	362.17	8.90	-47.99
CC1CCC[N@@H+](C(C)(C)CNC(=O)C2=CC3=C(SC(C(=O)[O-])=C3)S2)C1	REAL300004675951	0	49	0.0	-71.35	389.66	9.61	-61.74
CC1CCC[N@H+](C(C)(C)CNC(=O)C2=CC3=C(SC(C(=O)[O-])=C3)S2)C1	REAL300004675951	1	49	0.0	-71.60	389.46	9.64	-61.96
COC1=CC(C(=O)[O-])=C(Cl)C(C(=O)NCC(C)(C)[N@@H+]2CCCC(C)C2)=C1	REAL300004675952	0	53	0.0	-73.63	397.70	8.73	-64.90
COC1=CC(C(=O)[O-])=C(Cl)C(C(=O)NCC(C)(C)[N@H+]2CCCC(C)C2)=C1	REAL300004675952	1	53	0.0	-72.62	390.63	8.75	-63.87
CC1=C(C(=O)[O-])C=CC(F)=C1C(=O)NCC(C)(C)[N@@H+]1CCCC(C)C1	REAL300004675953	0	52	0.0	-60.23	381.18	9.48	-50.75
CC1=C(C(=O)[O-])C=CC(F)=C1C(=O)NCC(C)(C)[N@H+]1CCCC(C)C1	REAL300004675953	1	52	0.0	-62.04	387.70	9.46	-52.58
CC1CCC[N@@H+](C(C)(C)CNC(=O)C2=CC3=C(C(=O)[O-])C=CC=C3S2)C1	REAL300004675954	0	52	0.0	-77.23	395.18	10.30	-66.93
CC1CCC[N@H+](C(C)(C)CNC(=O)C2=CC3=C(C(=O)[O-])C=CC=C3S2)C1	REAL300004675954	1	52	0.0	-77.57	394.82	10.33	-67.24
CC1CCC[N@@H+](C(C)(C)CNC(=O)CCC2=CC=CN=C2C(=O)[O-])C1	REAL300004675955	0	54	0.0	-69.00	386.44	8.55	-60.45
CC1CCC[N@H+](C(C)(C)CNC(=O)CCC2=CC=CN=C2C(=O)[O-])C1	REAL300004675955	1	54	0.0	-66.52	386.59	8.53	-57.99
CC1CCC[N@@H+](C(C)(C)CNC(=O)C23CC(C(=O)[O-])(C2)CO3)C1	REAL300004675956	0	51	0.0	-61.86	363.11	6.67	-55.19
CC1CCC[N@H+](C(C)(C)CNC(=O)C23CC(C(=O)[O-])(C2)CO3)C1	REAL300004675956	1	51	0.0	-62.29	369.71	6.63	-55.66
CC1CCC[N@@H+](C(C)(C)CNC(=O)/C=C/C2=CC=C(C(=O)[O-])C=C2)C1	REAL300004675957	0	53	0.0	-74.41	387.79	10.26	-64.15
CC1CCC[N@H+](C(C)(C)CNC(=O)/C=C/C2=CC=C(C(=O)[O-])C=C2)C1	REAL300004675957	1	53	0.0	-75.13	394.17	10.23	-64.90
CC1CCC[N@@H+](C(C)(C)CNC(=O)C2(C(=O)[O-])CC3(CCC3)C2)C1	REAL300004675958	0	56	0.0	-48.72	384.93	9.77	-38.95
CC1CCC[N@H+](C(C)(C)CNC(=O)C2(C(=O)[O-])CC3(CCC3)C2)C1	REAL300004675958	1	56	0.0	-47.08	383.82	9.77	-37.31
CC1CCC[N@@H+](C(C)(C)CNC(=O)C2=C(C(=O)[O-])C=NN2C)C1	REAL300004675959	0	49	0.0	-76.86	352.96	7.80	-69.06
CC1CCC[N@H+](C(C)(C)CNC(=O)C2=C(C(=O)[O-])C=NN2C)C1	REAL300004675959	1	49	0.0	-64.64	365.62	6.47	-58.17
CC1CCC[N@@H+](C(C)(C)CNC(=O)C2=CC3=C(N2)C(C(=O)[O-])=CS3)C1	REAL300004675960	0	50	0.0	-57.68	385.18	8.04	-49.64
CC1CCC[N@H+](C(C)(C)CNC(=O)C2=CC3=C(N2)C(C(=O)[O-])=CS3)C1	REAL300004675960	1	50	0.0	-58.07	384.82	8.06	-50.01
CC1CCC[N@@H+](C(C)(C)CNC(=O)C2=CC3=C(C=C(C(=O)[O-])S3)N2)C1	REAL300004675961	0	50	0.0	-71.49	378.63	8.21	-63.28
CC1CCC[N@H+](C(C)(C)CNC(=O)C2=CC3=C(C=C(C(=O)[O-])S3)N2)C1	REAL300004675961	1	50	0.0	-71.80	378.27	8.21	-63.59
CC1CCC[N@@H+](C(C)(C)CNC(=O)C2=CC3=C(N2)C(C(=O)[O-])=CO3)C1	REAL300004675962	0	50	0.0	-60.07	376.37	7.17	-52.90
CC1CCC[N@H+](C(C)(C)CNC(=O)C2=CC3=C(N2)C(C(=O)[O-])=CO3)C1	REAL300004675962	1	50	0.0	-60.31	369.46	7.22	-53.09
CC1=C(C(=O)[O-])C=CC=C1C(=O)NCC(C)(C)[N@@H+]1CCCC(C)C1	REAL300004675963	0	52	0.0	-77.13	363.14	9.64	-67.49
CC1=C(C(=O)[O-])C=CC=C1C(=O)NCC(C)(C)[N@H+]1CCCC(C)C1	REAL300004675963	1	52	0.0	-76.90	363.05	9.62	-67.28
CC1CCC[N@@H+](C(C)(C)CNC(=O)C=CC2=CC=C(C(=O)[O-])N=C2)C1	REAL300004675964	0	52	0.0	-75.45	383.56	8.48	-66.97
CC1CCC[N@H+](C(C)(C)CNC(=O)C=CC2=CC=C(C(=O)[O-])N=C2)C1	REAL300004675964	1	52	0.0	-75.64	383.21	8.47	-67.17
C=C1CCC1(C(=O)[O-])C(=O)NCC(C)(C)[N@@H+]1CCCC(C)C1	REAL300004675965	0	50	0.0	-45.44	353.86	8.54	-36.90
C=C1CCC1(C(=O)[O-])C(=O)NCC(C)(C)[N@H+]1CCCC(C)C1	REAL300004675965	1	50	0.0	-47.98	357.20	8.42	-39.56
CC1CCC[N@@H+](C(C)(C)CNC(=O)C2=CC(C(=O)[O-])=CS2)C1	REAL300004675966	0	46	0.0	-74.54	353.23	8.05	-66.49
CC1CCC[N@H+](C(C)(C)CNC(=O)C2=CC(C(=O)[O-])=CS2)C1	REAL300004675966	1	46	0.0	-73.74	346.13	8.08	-65.66
CC1CCC[N@@H+](C(C)(C)CNC(=O)[C@@H]2[C@H]3CC[C@H](O3)[C@@H]2C(=O)[O-])C1	REAL300004675967	0	54	0.0	-56.25	372.93	7.79	-48.46
CC1CCC[N@H+](C(C)(C)CNC(=O)[C@@H]2[C@H]3CC[C@H](O3)[C@@H]2C(=O)[O-])C1	REAL300004675967	1	54	0.0	-61.42	379.70	7.42	-54.00
CC1CCC[N@@H+](C(C)(C)CNC(=O)C2=CC=CC3=C(C(=O)[O-])C=CC=C23)C1	REAL300004675968	0	55	0.0	-78.27	395.83	11.15	-67.12
CC1CCC[N@H+](C(C)(C)CNC(=O)C2=CC=CC3=C(C(=O)[O-])C=CC=C23)C1	REAL300004675968	1	55	0.0	-78.55	395.65	11.12	-67.43
CC(C)[C@]1(C(=O)NCC(C)(C)[N@@H+]2CCCC(C)C2)C[C@H]1C(=O)[O-]	REAL300004675969	0	55	0.0	-51.83	389.10	9.06	-42.77
CC(C)[C@]1(C(=O)NCC(C)(C)[N@H+]2CCCC(C)C2)C[C@H]1C(=O)[O-]	REAL300004675969	1	55	0.0	-39.88	378.49	9.31	-30.57
CC1=CC(C(=O)[O-])=CC=C1CC(=O)NCC(C)(C)[N@@H+]1CCCC(C)C1	REAL300004675970	0	55	0.0	-83.46	394.65	10.21	-73.25
CC1=CC(C(=O)[O-])=CC=C1CC(=O)NCC(C)(C)[N@H+]1CCCC(C)C1	REAL300004675970	1	55	0.0	-84.01	394.30	10.22	-73.79
CC1CCC[N@@H+](C(C)(C)CNC(=O)CC2=CC(C(=O)[O-])=CS2)C1	REAL300004675971	0	49	0.0	-78.24	376.23	8.86	-69.38
CC1CCC[N@H+](C(C)(C)CNC(=O)CC2=CC(C(=O)[O-])=CS2)C1	REAL300004675971	1	49	0.0	-77.59	375.87	8.88	-68.71
CC1CCC[N@@H+](C(C)(C)CNC(=O)CC2=CC=C(C(=O)[O-])C(F)=C2)C1	REAL300004675972	0	52	0.0	-86.66	389.22	9.75	-76.91
CC1CCC[N@H+](C(C)(C)CNC(=O)CC2=CC=C(C(=O)[O-])C(F)=C2)C1	REAL300004675972	1	52	0.0	-85.94	388.87	9.76	-76.18
CC1CCC[N@@H+](C(C)(C)CNC(=O)[C@H]2[C@@H](C(=O)[O-])C2(C)C)C1	REAL300004675973	0	52	0.0	-56.21	366.54	8.57	-47.64
CC1CCC[N@H+](C(C)(C)CNC(=O)[C@H]2[C@@H](C(=O)[O-])C2(C)C)C1	REAL300004675973	1	52	0.0	-62.94	366.31	8.58	-54.36
CC1CCC[N@@H+](C(C)(C)CNC(=O)C2=C3CCCCC3=C(C(=O)[O-])S2)C1	REAL300004675974	0	56	0.0	-61.17	402.27	10.60	-50.57
CC1CCC[N@H+](C(C)(C)CNC(=O)C2=C3CCCCC3=C(C(=O)[O-])S2)C1	REAL300004675974	1	56	0.0	-61.45	408.65	10.59	-50.86
CC1CCC[N@@H+](C(C)(C)CNC(=O)C23CCC(C(=O)[O-])(CC2)CC3)C1	REAL300004675975	0	59	0.0	-72.81	403.57	9.93	-62.88
CC1CCC[N@H+](C(C)(C)CNC(=O)C23CCC(C(=O)[O-])(CC2)CC3)C1	REAL300004675975	1	59	0.0	-72.33	396.49	9.96	-62.37
CC(C)OCCOCC(O)CN(C)C(=O)C[N@@H+]1CCCC(C(=O)[O-])C1	REAL300004676057	0	57	0.0	-50.07	435.72	5.35	-44.72
CC(C)OCCOCC(O)CN(C)C(=O)C[N@H+]1CCCC(C(=O)[O-])C1	REAL300004676057	1	57	0.0	-50.35	435.80	6.02	-44.33
O=C([O-])C1CCC[N@H+](CC(=O)N(CCC2=CC=CC=C2)CC2=CC=NC=C2)C1	REAL300004676173	0	55	0.0	-48.64	415.54	11.69	-36.95
O=C([O-])C1CCC[N@@H+](CC(=O)N(CCC2=CC=CC=C2)CC2=CC=NC=C2)C1	REAL300004676173	1	55	0.0	-48.84	417.24	11.72	-37.12
CCN(CC1=CN(C)N=C1)C(=O)C[N@@H+]1CCCC(C(=O)[O-])C1	REAL300004676250	0	46	0.0	-48.40	356.92	8.21	-40.19
CCN(CC1=CN(C)N=C1)C(=O)C[N@H+]1CCCC(C(=O)[O-])C1	REAL300004676250	1	46	0.0	-46.36	346.39	7.96	-38.40
CC(C1=CC=CC=C1)[N@@H+]1CCC(NC(=O)C2=CC=C(C(=O)[O-])C=C2)C1	REAL300004676282	0	47	0.0	-77.14	372.53	10.32	-66.82
CC(C1=CC=CC=C1)[N@H+]1CCC(NC(=O)C2=CC=C(C(=O)[O-])C=C2)C1	REAL300004676282	1	47	0.0	-76.43	371.60	10.22	-66.21
CC(C1=CC=CC=C1)[N@@H+]1CCC(NC(=O)C2=CC=CC(OCC(=O)[O-])=C2)C1	REAL300004676283	0	51	0.0	-83.91	403.47	10.61	-73.30
CC(C1=CC=CC=C1)[N@H+]1CCC(NC(=O)C2=CC=CC(OCC(=O)[O-])=C2)C1	REAL300004676283	1	51	0.0	-84.61	404.02	10.62	-73.99
CC(C1=CC=CC=C1)[N@@H+]1CCC(NC(=O)C2=CC=CC(C(=O)[O-])=C2)C1	REAL300004676284	0	47	0.0	-86.98	372.42	10.33	-76.65
CC(C1=CC=CC=C1)[N@H+]1CCC(NC(=O)C2=CC=CC(C(=O)[O-])=C2)C1	REAL300004676284	1	47	0.0	-86.07	372.66	10.33	-75.74
CC(C1=CC=CC=C1)[N@@H+]1CCC(NC(=O)C2=CC=C(C(=O)[O-])S2)C1	REAL300004676285	0	44	0.0	-69.23	366.91	9.51	-59.72
CC(C1=CC=CC=C1)[N@H+]1CCC(NC(=O)C2=CC=C(C(=O)[O-])S2)C1	REAL300004676285	1	44	0.0	-69.02	365.95	9.36	-59.66
CC(C1=CC=CC=C1)[N@@H+]1CCC(NC(=O)C2=CC=CC(C(=O)[O-])=N2)C1	REAL300004676286	0	46	0.0	-60.16	370.66	8.61	-51.55
CC(C1=CC=CC=C1)[N@H+]1CCC(NC(=O)C2=CC=CC(C(=O)[O-])=N2)C1	REAL300004676286	1	46	0.0	-63.08	369.70	8.48	-54.60
CC(SC1=CC=CC=C1C(=O)NC1CC[N@@H+](C(C)C2=CC=CC=C2)C1)C(=O)[O-]	REAL300004676287	0	54	0.0	-83.74	424.95	12.10	-71.64
CC(SC1=CC=CC=C1C(=O)NC1CC[N@H+](C(C)C2=CC=CC=C2)C1)C(=O)[O-]	REAL300004676287	1	54	0.0	-84.56	425.38	12.07	-72.49
CC(C1=CC=CC=C1)[N@@H+]1CCC(NC(=O)CCC2=CC=C(C(=O)[O-])C=C2)C1	REAL300004676288	0	53	0.0	-80.48	418.08	11.70	-68.78
CC(C1=CC=CC=C1)[N@H+]1CCC(NC(=O)CCC2=CC=C(C(=O)[O-])C=C2)C1	REAL300004676288	1	53	0.0	-80.60	418.72	11.82	-68.78
CC(C1=CC=CC=C1)[N@@H+]1CCC(NC(=O)C2=CC=NC(C(=O)[O-])=C2)C1	REAL300004676289	0	46	0.0	-89.76	368.50	8.56	-81.20
CC(C1=CC=CC=C1)[N@H+]1CCC(NC(=O)C2=CC=NC(C(=O)[O-])=C2)C1	REAL300004676289	1	46	0.0	-88.92	368.61	8.41	-80.51
CC(C1=CC=CC=C1)[N@@H+]1CCC(NC(=O)C=CC2=CC=C(C(=O)[O-])C=C2)C1	REAL300004676290	0	51	0.0	-80.31	407.67	11.49	-68.82
CC(C1=CC=CC=C1)[N@H+]1CCC(NC(=O)C=CC2=CC=C(C(=O)[O-])C=C2)C1	REAL300004676290	1	51	0.0	-79.88	406.17	11.39	-68.49
CC(C1=CC=CC=C1)[N@@H+]1CCC(NC(=O)C2=CC(C(=O)[O-])=CC([N+](=O)[O-])=C2)C1	REAL300004676291	0	49	0.0	-78.42	400.69	10.97	-67.45
CC(C1=CC=CC=C1)[N@H+]1CCC(NC(=O)C2=CC(C(=O)[O-])=CC([N+](=O)[O-])=C2)C1	REAL300004676291	1	49	0.0	-76.68	399.81	10.85	-65.83
CC(C1=CC=CC=C1)[N@@H+]1CCC(NC(=O)C2=CC(C(=O)[O-])=CC([N+](=O)[O-])=C2)C1	REAL300004676292	0	49	0.0	-78.42	400.69	10.97	-67.45
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C[N@H+](CCNC(=O)C1=CC2=C(C(=O)[O-])C=CC=C2S1)C1CC1	REAL300004676670	0	40	0.0	-80.61	337.58	8.17	-72.44
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C[N@H+](CCNC(=O)C1=C2CCCCC2=C(C(=O)[O-])S1)C1CC1	REAL300004676674	0	44	0.0	-67.12	351.27	8.40	-58.72
C[N@@H+](CCNC(=O)C1=C2CCCCC2=C(C(=O)[O-])S1)C1CC1	REAL300004676674	1	44	0.0	-67.23	351.39	8.43	-58.80
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CN(CCCC1=NC2=CC=CC=C2N1)C(=O)C[N@@H+]1CCCC(C(=O)[O-])C1	REAL300004677089	0	52	0.0	-53.71	397.57	9.72	-43.99
CN(CCCC1=NC2=CC=CC=C2N1)C(=O)C[N@H+]1CCCC(C(=O)[O-])C1	REAL300004677089	1	52	0.0	-55.06	403.77	9.74	-45.32
CCC(NC(=O)C[N@@H+]1CCCC(C(=O)[O-])C1)C1=NC(C2=CC=CC=C2)=CN1	REAL300004677209	0	53	0.0	-53.61	400.29	8.89	-44.72
CCC(NC(=O)C[N@H+]1CCCC(C(=O)[O-])C1)C1=NC(C2=CC=CC=C2)=CN1	REAL300004677209	1	53	0.0	-51.24	409.90	8.96	-42.28
C[NH+]1CCN(CC2=CC=CC(NC(=O)C3=CC=C(C(=O)[O-])C=C3)=C2)CC1	REAL300004677247	0	49	0.0	-70.32	385.84	8.41	-61.91
C[NH+]1CCN(CC2=CC=CC(NC(=O)C3=CC=CC(OCC(=O)[O-])=C3)=C2)CC1	REAL300004677248	0	53	0.0	-74.26	416.93	8.68	-65.58
C[NH+]1CCN(CC2=CC=CC(NC(=O)C3=CC=CC(C(=O)[O-])=C3)=C2)CC1	REAL300004677249	0	49	0.0	-84.63	385.91	8.41	-76.22
C[NH+]1CCN(CC2=CC=CC(NC(=O)C3=CC=C(C(=O)[O-])S3)=C2)CC1	REAL300004677250	0	46	0.0	-68.06	380.19	7.58	-60.48
C[NH+]1CCN(CC2=CC=CC(NC(=O)C3=CC=CC(C(=O)[O-])=N3)=C2)CC1	REAL300004677251	0	48	0.0	-66.45	384.02	6.69	-59.76
C[NH+]1CCN(CC2=CC=CC(NC(=O)CCC3=CC=C(C(=O)[O-])C=C3)=C2)CC1	REAL300004677252	0	55	0.0	-81.20	432.21	9.89	-71.31
C[NH+]1CCN(CC2=CC=CC(NC(=O)C3=CC=NC(C(=O)[O-])=C3)=C2)CC1	REAL300004677253	0	48	0.0	-90.10	381.97	6.64	-83.46
C[NH+]1CCN(CC2=CC=CC(NC(=O)C=CC3=CC=C(C(=O)[O-])C=C3)=C2)CC1	REAL300004677254	0	53	0.0	-78.92	420.41	9.60	-69.32
C[NH+]1CCN(CC2=CC=CC(NC(=O)C3=CC(C(=O)[O-])=CC([N+](=O)[O-])=C3)=C2)CC1	REAL300004677255	0	51	0.0	-62.07	414.07	9.08	-52.99
C[NH+]1CCN(CC2=CC=CC(NC(=O)C3=CC(C(=O)[O-])=CC([N+](=O)[O-])=C3)=C2)CC1	REAL300004677256	0	51	0.0	-62.07	414.07	9.08	-52.99
C[NH+]1CCN(CC2=CC=CC(NC(=O)C3=CC=C(C(=O)[O-])O3)=C2)CC1	REAL300004677257	0	46	0.0	-64.98	372.56	6.80	-58.18
C[NH+]1CCN(CC2=CC=CC(NC(=O)CCC3=CC=CC=C3C(=O)[O-])=C2)CC1	REAL300004677258	0	55	0.0	-69.66	423.59	9.65	-60.01
C[NH+]1CCN(CC2=CC=CC(NC(=O)CC3=CC=CC(C(=O)[O-])=C3)=C2)CC1	REAL300004677259	0	52	0.0	-89.46	410.58	9.08	-80.38
C[NH+]1CCN(CC2=CC=CC(NC(=O)C3(C(=O)[O-])CC3)=C2)CC1	REAL300004677260	0	46	0.0	-62.98	359.02	6.93	-56.05
C[NH+]1CCN(CC2=CC=CC(NC(=O)C3(C(=O)[O-])CC3)=C2)CC1	REAL300004677261	0	46	0.0	-62.98	359.02	6.93	-56.05
C[NH+]1CCN(CC2=CC=CC(NC(=O)C3CCCC(C(=O)[O-])C3)=C2)CC1	REAL300004677262	0	55	0.0	-89.14	405.56	8.47	-80.67
C[NH+]1CCN(CC2=CC=CC(NC(=O)C3=CC=C(C(=O)[O-])N=C3)=C2)CC1	REAL300004677263	0	48	0.0	-74.31	382.01	6.62	-67.69
C[NH+]1CCN(CC2=CC=CC(NC(=O)C3=CC=C(C(=O)[O-])C=N3)=C2)CC1	REAL300004677264	0	48	0.0	-67.05	383.53	6.67	-60.38
C[NH+]1CCN(CC2=CC=CC(NC(=O)CC(C)(C)CC(=O)[O-])=C2)CC1	REAL300004677265	0	54	0.0	-74.78	395.07	7.84	-66.94
C[NH+]1CCN(CC2=CC=CC(NC(=O)C3=CC=C(C(=O)[O-])C=C3F)=C2)CC1	REAL300004677266	0	49	0.0	-76.96	390.66	8.46	-68.50
C[NH+]1CCN(CC2=CC=CC(NC(=O)C3=CN=C(C(=O)[O-])C=N3)=C2)CC1	REAL300004677267	0	47	0.0	-67.39	378.88	4.82	-62.57
C[NH+]1CCN(CC2=CC=CC(NC(=O)[C@H]3CC[C@H](C(=O)[O-])CC3)=C2)CC1	REAL300004677268	0	55	0.0	-75.90	410.88	8.60	-67.30
C[NH+]1CCN(CC2=CC=CC(NC(=O)C3CCC(C(=O)[O-])CC3)=C2)CC1	REAL300004677269	0	55	0.0	-87.95	406.00	8.49	-79.46
C[NH+]1CCN(CC2=CC=CC(NC(=O)CC3=CC=C(C(=O)[O-])C=C3)=C2)CC1	REAL300004677270	0	52	0.0	-87.18	410.58	9.09	-78.09
C[NH+]1CCN(CC2=CC=CC(NC(=O)CN3C=C(C(=O)[O-])N=N3)=C2)CC1	REAL300004677271	0	48	0.0	-88.80	387.73	5.08	-83.72
CC1=NC(C(=O)NC2=CC=CC(CN3CC[NH+](C)CC3)=C2)=CC=C1C(=O)[O-]	REAL300004677272	0	51	0.0	-65.34	399.37	7.18	-58.16
C[NH+]1CCN(CC2=CC=CC(NC(=O)C3=CC=C(C(=O)[O-])C=C3)=C2)CC1	REAL300004677273	0	49	0.0	-70.32	385.84	8.41	-61.91
C[NH+]1CCN(CC2=CC=CC(NC(=O)[C@H]3CC[C@@H](C(=O)[O-])C3)=C2)CC1	REAL300004677274	0	52	0.0	-83.67	393.26	7.99	-75.68
C[NH+]1CCN(CC2=CC=CC(NC(=O)C3=CC=CC(CC(=O)[O-])=C3)=C2)CC1	REAL300004677275	0	52	0.0	-80.73	408.09	9.17	-71.56
C[NH+]1CCN(CC2=CC=CC(NC(=O)C3=C(CC(=O)[O-])OC=C3)=C2)CC1	REAL300004677276	0	49	0.0	-83.20	388.59	7.32	-75.88
CC1=COC(CC(=O)[O-])=C1C(=O)NC1=CC=CC(CN2CC[NH+](C)CC2)=C1	REAL300004677277	0	52	0.0	-71.29	415.19	7.95	-63.34
C[NH+]1CCN(CC2=CC=CC(NC(=O)C3=CC(C(=O)[O-])=CC=N3)=C2)CC1	REAL300004677278	0	48	0.0	-67.64	383.72	6.69	-60.95
C[NH+]1CCN(CC2=CC=CC(NC(=O)C34CC(C(=O)[O-])(C3)C4)=C2)CC1	REAL300004677279	0	50	0.0	-74.99	389.08	7.99	-67.00
C[NH+]1CCN(CC2=CC=CC(NC(=O)C3(C(=O)[O-])CCC3)=C2)CC1	REAL300004677280	0	49	0.0	-64.84	373.23	7.36	-57.48
C[NH+]1CCN(CC2=CC=CC(NC(=O)C(C)(C)C(=O)[O-])=C2)CC1	REAL300004677281	0	48	0.0	-80.11	365.70	7.53	-72.58
C[NH+]1CCN(CC2=CC=CC(NC(=O)CC3CCC(C(=O)[O-])CC3)=C2)CC1	REAL300004677282	0	58	0.0	-81.65	430.72	9.35	-72.30
C[NH+]1CCN(CC2=CC=CC(NC(=O)C34CCC(C(=O)[O-])(CC3)C4)=C2)CC1	REAL300004677283	0	56	0.0	-81.31	418.93	8.61	-72.70
C[NH+]1CCN(CC2=CC=CC(NC(=O)C34CCC(C(=O)[O-])(CC3)CC4)=C2)CC1	REAL300004677284	0	59	0.0	-77.42	429.45	9.30	-68.12
C[NH+]1CCN(CC2=CC=CC(NC(=O)CC(C)(C)CC(=O)[O-])=C2)CC1	REAL300004677285	0	54	0.0	-74.78	395.07	7.84	-66.94
C[NH+]1CCN(CC2=CC=CC(NC(=O)CCCC(=O)[O-])=C2)CC1	REAL300004677286	0	48	0.0	-78.88	372.72	7.02	-71.86
CC(CC(=O)[O-])CC(=O)NC1=CC=CC(CN2CC[NH+](C)CC2)=C1	REAL300004677287	0	51	0.0	-80.48	385.59	7.45	-73.03
C[NH+]1CCN(CC2=CC=CC(NC(=O)C3=CC=NC4=C(C(=O)[O-])C=NN43)=C2)CC1	REAL300004677288	0	51	0.0	-77.17	407.76	7.72	-69.45
C[NH+]1CCN(CC2=CC=CC(NC(=O)C3=NOC(C(=O)[O-])=C3)=C2)CC1	REAL300004677289	0	45	0.0	-63.99	366.77	5.98	-58.01
C[NH+]1CCN(CC2=CC=CC(NC(=O)C3(C(=O)[O-])CCCC3)=C2)CC1	REAL300004677290	0	52	0.0	-67.74	390.38	8.00	-59.74
CC1=C(C(=O)NC2=CC=CC(CN3CC[NH+](C)CC3)=C2)C=C(C(=O)[O-])O1	REAL300004677291	0	49	0.0	-68.45	389.05	7.56	-60.89
CC1=C(C(=O)[O-])OC(C(=O)NC2=CC=CC(CN3CC[NH+](C)CC3)=C2)=C1	REAL300004677292	0	49	0.0	-65.12	390.24	7.39	-57.73
C[NH+]1CCN(CC2=CC=CC(NC(=O)CN3C=C(C(=O)[O-])C=N3)=C2)CC1	REAL300004677293	0	49	0.0	-88.13	392.86	6.55	-81.58
C[NH+]1CCN(CC2=CC=CC(NC(=O)C3=CC=C(C=CC(=O)[O-])O3)=C2)CC1	REAL300004677294	0	50	0.0	-70.64	405.66	7.98	-62.66
C[NH+]1CCN(CC2=CC=CC(NC(=O)C3(C(=O)[O-])CC4(CCC4)C3)=C2)CC1	REAL300004677295	0	56	0.0	-63.00	416.63	8.89	-54.11
C[NH+]1CCN(CC2=CC=CC(NC(=O)C3=CC=C(OCC(=O)[O-])C=C3)=C2)CC1	REAL300004677296	0	53	0.0	-70.26	417.14	8.68	-61.58
C[NH+]1CCN(CC2=CC=CC(NC(=O)CCSCC(=O)[O-])=C2)CC1	REAL300004677297	0	49	0.0	-73.20	395.74	7.60	-65.60
C[NH+]1CCN(CC2=CC=CC(NC(=O)C3=CC=C(C(=O)[O-])C=N3)=C2)CC1	REAL300004677298	0	48	0.0	-67.05	383.53	6.67	-60.38
C[NH+]1CCN(CC2=CC=CC(NC(=O)COCC(=O)[O-])=C2)CC1	REAL300004677299	0	46	0.0	-81.37	364.85	6.17	-75.20
CN1N=C(C(=O)[O-])C=C1C(=O)NC1=CC(CN2CC[NH+](C)CC2)=CC=C1	REAL300004677300	0	49	0.0	-82.18	386.82	6.25	-75.93
C[C@@H]1C[C@H](C(=O)NC2=CC=CC(CN3CC[NH+](C)CC3)=C2)O[C@H]1C(=O)[O-]	REAL300004677301	0	53	0.0	-78.95	408.38	7.82	-71.13
C[NH+]1CCN(CC2=CC=CC(NC(=O)C(C)(C)CCC(=O)[O-])=C2)CC1	REAL300004677302	0	54	0.0	-80.40	403.91	7.95	-72.45
C[NH+]1CCN(CC2=CC=CC(NC(=O)C3=CC=C(CC(=O)[O-])C=C3)=C2)CC1	REAL300004677303	0	52	0.0	-69.33	408.31	9.16	-60.17
C[NH+]1CCN(CC2=CC=CC(NC(=O)C3=CC=C(C=CC(=O)[O-])C=C3)=C2)CC1	REAL300004677304	0	53	0.0	-72.36	418.20	9.70	-62.66
C[NH+]1CCN(CC2=CC=CC(NC(=O)C=CC3=CC(C(=O)[O-])=CO3)=C2)CC1	REAL300004677305	0	50	0.0	-77.86	405.19	7.86	-70.00
C[NH+]1CCN(CC2=CC=CC(NC(=O)C3=CC=CC=C3CCC(=O)[O-])=C2)CC1	REAL300004677306	0	55	0.0	-79.41	421.08	9.96	-69.45
C[NH+]1CCN(CC2=CC=CC(NC(=O)COCC3=C(C(=O)[O-])N=CO3)=C2)CC1	REAL300004677307	0	52	0.0	-90.13	418.68	4.06	-86.07
C[NH+]1CCN(CC2=CC=CC(NC(=O)C=CC3=CC=C(C(=O)[O-])O3)=C2)CC1	REAL300004677308	0	50	0.0	-72.01	406.49	8.22	-63.79
C[NH+]1CCN(CC2=CC=CC(NC(=O)[C@H]3CC[C@@H](C(=O)[O-])C3)=C2)CC1	REAL300004677309	0	52	0.0	-83.67	393.26	7.99	-75.68
CC1=CC=C(C(=O)NC2=CC=CC(CN3CC[NH+](C)CC3)=C2)C=C1C(=O)[O-]	REAL300004677310	0	52	0.0	-88.08	401.66	8.94	-79.14
C[NH+]1CCN(CC2=CC=CC(NC(=O)C3=CN=CC(C(=O)[O-])=C3)=C2)CC1	REAL300004677311	0	48	0.0	-76.27	381.07	6.61	-69.66
CC1=NC=C(C(=O)[O-])C=C1C(=O)NC1=CC=CC(CN2CC[NH+](C)CC2)=C1	REAL300004677312	0	51	0.0	-61.66	396.23	7.08	-54.58
C[NH+]1CCN(CC2=CC=CC(NC(=O)CN3C=CC(C(=O)[O-])=N3)=C2)CC1	REAL300004677313	0	49	0.0	-93.68	391.98	6.58	-87.10
C[NH+]1CCN(CC2=CC=CC(NC(=O)CCCN3C=CC(C(=O)[O-])=N3)=C2)CC1	REAL300004677314	0	55	0.0	-94.29	435.60	7.95	-86.34
C[NH+]1CCN(CC2=CC=CC(NC(=O)[C@H]3CC[C@H]3C(=O)[O-])=C2)CC1	REAL300004677315	0	49	0.0	-76.40	373.21	7.31	-69.09
C[NH+]1CCN(CC2=CC=CC(NC(=O)[C@H]3CC[C@@H](CCC(=O)[O-])O3)=C2)CC1	REAL300004677316	0	56	0.0	-83.46	429.87	8.23	-75.23
C[NH+]1CCN(CC2=CC=CC(NC(=O)CC[C@@H]3C[C@H](C(=O)[O-])CO3)=C2)CC1	REAL300004677317	0	56	0.0	-78.26	428.51	7.23	-71.03
C[NH+]1CCN(CC2=CC=CC(NC(=O)[C@H]3CC[C@H]3C(=O)[O-])=C2)CC1	REAL300004677318	0	49	0.0	-76.40	373.21	7.31	-69.09
C[NH+]1CCN(CC2=CC=CC(NC(=O)[C@H]3C[C@H]3C(=O)[O-])=C2)CC1	REAL300004677319	0	46	0.0	-89.95	357.88	7.77	-82.18
CC1=C(C(=O)NC2=CC=CC(CN3CC[NH+](C)CC3)=C2)OC(C(=O)[O-])=C1	REAL300004677320	0	49	0.0	-64.88	390.14	7.49	-57.39
C[NH+]1CCN(CC2=CC=CC(NC(=O)[C@@H]3C4C=CC(CC4)[C@@H]3C(=O)[O-])=C2)CC1	REAL300004677321	0	57	0.0	-76.14	417.66	9.44	-66.70
CCC(C(=O)[O-])C(=O)NC1=CC=CC(CN2CC[NH+](C)CC2)=C1	REAL300004677322	0	48	0.0	-65.55	365.30	6.86	-58.69
CC(C)C(C(=O)[O-])C(=O)NC1=CC=CC(CN2CC[NH+](C)CC2)=C1	REAL300004677323	0	51	0.0	-63.73	378.23	7.47	-56.26
C[NH+]1CCN(CC2=CC=CC(NC(=O)[C@H]3CCCC[C@H]3C(=O)[O-])=C2)CC1	REAL300004677324	0	55	0.0	-81.86	399.77	9.03	-72.83
C[NH+]1CCN(CC2=CC=CC(NC(=O)[C@@H]3C[C@H]3C(=O)[O-])=C2)CC1	REAL300004677326	0	46	0.0	-75.44	362.23	6.93	-68.51
C[NH+]1CCN(CC2=CC=CC(NC(=O)C3(C(=O)[O-])CC3C3=CC=CC=C3)=C2)CC1	REAL300004677327	0	56	0.0	-62.05	425.73	10.21	-51.84
C[NH+]1CCN(CC2=CC=CC(NC(=O)C3CC4(CC4C(=O)[O-])C3)=C2)CC1	REAL300004677328	0	53	0.0	-69.56	408.60	8.76	-60.80
C[NH+]1CCN(CC2=CC=CC(NC(=O)[C@H]3C[C@@H](C(=O)[O-])C3)=C2)CC1	REAL300004677329	0	49	0.0	-76.84	377.58	7.40	-69.44
CC(C)[C@@]1(C(=O)[O-])C[C@@H]1C(=O)NC1=CC=CC(CN2CC[NH+](C)CC2)=C1	REAL300004677330	0	55	0.0	-75.78	415.56	9.49	-66.29
CC1=CC=C(C(=O)[O-])C=C1C(=O)NC1=CC=CC(CN2CC[NH+](C)CC2)=C1	REAL300004677331	0	52	0.0	-65.70	401.74	9.09	-56.61
C[NH+]1CCN(CC2=CC=CC(NC(=O)C3CC(C)(C(=O)[O-])C3)=C2)CC1	REAL300004677332	0	52	0.0	-70.11	395.35	7.82	-62.29
C[NH+]1CCN(CC2=CC=CC(NC(=O)C3=C(C(=O)[O-])SC=C3)=C2)CC1	REAL300004677333	0	46	0.0	-88.44	373.22	8.26	-80.18
C[NH+]1CCN(CC2=CC=CC(NC(=O)C3=CC(C(=O)[O-])=NN3)=C2)CC1	REAL300004677334	0	46	0.0	-80.59	370.01	4.82	-75.77
CC1=C(C(=O)[O-])C=NC=C1C(=O)NC1=CC=CC(CN2CC[NH+](C)CC2)=C1	REAL300004677335	0	51	0.0	-75.96	391.50	7.18	-68.78
CCCC(C(=O)[O-])C(=O)NC1=CC=CC(CN2CC[NH+](C)CC2)=C1	REAL300004677336	0	51	0.0	-68.47	392.09	7.62	-60.85
CC1=CC(C(=O)[O-])=CC=C1C(=O)NC1=CC=CC(CN2CC[NH+](C)CC2)=C1	REAL300004677337	0	52	0.0	-75.74	402.24	9.08	-66.66
C[NH+]1CCN(CC2=CC=CC(NC(=O)C3=CC=C(C(=O)[O-])C=C3Cl)=C2)CC1	REAL300004677338	0	49	0.0	-68.35	398.33	8.91	-59.44
C[NH+]1CCN(CC2=CC=CC(NC(=O)C3CC4(CC(C(=O)[O-])C4)C3)=C2)CC1	REAL300004677339	0	56	0.0	-79.57	427.11	9.26	-70.31
COC1=CC(C(=O)[O-])=NC(C(=O)NC2=CC=CC(CN3CC[NH+](C)CC3)=C2)=C1	REAL300004677340	0	52	0.0	-63.99	413.74	6.00	-57.99
CN1C(C(=O)[O-])=CC=C1C(=O)NC1=CC(CN2CC[NH+](C)CC2)=CC=C1	REAL300004677341	0	50	0.0	-67.91	386.22	7.79	-60.12
C[NH+]1CCN(CC2=CC=CC(NC(=O)C3(C(=O)[O-])CC=CC3)=C2)CC1	REAL300004677342	0	50	0.0	-60.09	382.60	7.89	-52.20
C[NH+]1CCN(CC2=CC=CC(NC(=O)C3=CC=C(CCC(=O)[O-])C=C3)=C2)CC1	REAL300004677343	0	55	0.0	-70.04	429.71	9.97	-60.07
CC1=C(C(=O)[O-])C(C(=O)NC2=CC=CC(CN3CC[NH+](C)CC3)=C2)=NN1	REAL300004677344	0	49	0.0	-81.95	383.80	6.25	-75.70
C[NH+]1CCN(CC2=CC=CC(NC(=O)CC3(CC(=O)[O-])CC3)=C2)CC1	REAL300004677345	0	52	0.0	-65.35	397.24	8.16	-57.19
C[NH+]1CCN(CC2=CC=CC(NC(=O)C3CC4(C3)C(C(=O)[O-])C4(F)F)=C2)CC1	REAL300004677346	0	53	0.0	-77.15	420.26	8.90	-68.25
C[NH+]1CCN(CC2=CC=CC(NC(=O)C3=CSC(C(=O)[O-])=N3)=C2)CC1	REAL300004677347	0	45	0.0	-63.85	375.52	5.56	-58.29
COC(C(=O)[O-])C(=O)NC1=CC=CC(CN2CC[NH+](C)CC2)=C1	REAL300004677348	0	46	0.0	-62.26	362.20	6.02	-56.24
C[NH+]1CCN(CC2=CC=CC(NC(=O)[C@@]3(C)C[C@H]3C(=O)[O-])=C2)CC1	REAL300004677349	0	49	0.0	-88.76	379.89	7.58	-81.18
CC1=C(C(=O)NC2=CC=CC(CN3CC[NH+](C)CC3)=C2)C=C(C(=O)[O-])S1	REAL300004677350	0	49	0.0	-66.50	395.45	8.25	-58.25
CC1=C(C(=O)[O-])C=CC(F)=C1C(=O)NC1=CC=CC(CN2CC[NH+](C)CC2)=C1	REAL300004677351	0	52	0.0	-71.91	414.11	8.80	-63.11
C[NH+]1CCN(CC2=CC=CC(NC(=O)CCC3=CC=CN=C3C(=O)[O-])=C2)CC1	REAL300004677352	0	54	0.0	-83.45	419.63	7.86	-75.59
C[NH+]1CCN(CC2=CC=CC(NC(=O)C34CC(C(=O)[O-])(C3)CO4)=C2)CC1	REAL300004677353	0	51	0.0	-69.40	396.22	5.98	-63.42
CC(C(=O)[O-])C(=O)NC1=CC=CC(CN2CC[NH+](C)CC2)=C1	REAL300004677354	0	45	0.0	-78.39	347.23	6.97	-71.42
C[NH+]1CCN(CC2=CC=CC(NC(=O)/C=C/C3=CC=C(C(=O)[O-])C=C3)=C2)CC1	REAL300004677355	0	53	0.0	-78.94	420.40	9.60	-69.34
CC1CC1(C(=O)[O-])C(=O)NC1=CC=CC(CN2CC[NH+](C)CC2)=C1	REAL300004677356	0	49	0.0	-63.04	372.29	7.66	-55.38
C[NH+]1CCN(CC2=CC=CC(NC(=O)C3(C(=O)[O-])CC4(CCC4)C3)=C2)CC1	REAL300004677357	0	56	0.0	-63.00	416.63	8.89	-54.11
CN1N=CC(C(=O)[O-])=C1C(=O)NC1=CC(CN2CC[NH+](C)CC2)=CC=C1	REAL300004677358	0	49	0.0	-83.63	380.71	7.01	-76.62
C[NH+]1CCN(CC2=CC=CC(NC(=O)C3=CC4=C(N3)C(C(=O)[O-])=CS4)=C2)CC1	REAL300004677359	0	50	0.0	-66.18	410.13	7.24	-58.94
C[NH+]1CCN(CC2=CC=CC(NC(=O)C3=CC4=C(C=C(C(=O)[O-])S4)N3)=C2)CC1	REAL300004677360	0	50	0.0	-74.70	411.26	7.57	-67.13
C[NH+]1CCN(CC2=CC=CC(NC(=O)C3=CC4=C(N3)C(C(=O)[O-])=CO4)=C2)CC1	REAL300004677361	0	50	0.0	-68.07	402.43	6.57	-61.50
CC1=C(C(=O)[O-])C=CC=C1C(=O)NC1=CC=CC(CN2CC[NH+](C)CC2)=C1	REAL300004677362	0	52	0.0	-83.52	396.40	8.94	-74.58
C[NH+]1CCN(CC2=CC=CC(NC(=O)C=CC3=CC=C(C(=O)[O-])N=C3)=C2)CC1	REAL300004677363	0	52	0.0	-80.30	416.18	7.83	-72.47
C=C1CCC1(C(=O)[O-])C(=O)NC1=CC=CC(CN2CC[NH+](C)CC2)=C1	REAL300004677364	0	50	0.0	-63.90	386.29	7.82	-56.08
C[NH+]1CCN(CC2=CC=CC(NC(=O)C3=CC(C(=O)[O-])=CS3)=C2)CC1	REAL300004677365	0	46	0.0	-79.19	379.12	7.43	-71.76
C[NH+]1CCN(CC2=CC=CC(NC(=O)[C@@H]3[C@H]4CC[C@H](O4)[C@@H]3C(=O)[O-])=C2)CC1	REAL300004677366	0	54	0.0	-68.96	404.44	6.81	-62.15
CC(C)[C@]1(C(=O)NC2=CC=CC(CN3CC[NH+](C)CC3)=C2)C[C@H]1C(=O)[O-]	REAL300004677367	0	55	0.0	-74.96	415.51	8.57	-66.39
CC1=CC(C(=O)[O-])=CC=C1CC(=O)NC1=CC=CC(CN2CC[NH+](C)CC2)=C1	REAL300004677368	0	55	0.0	-90.97	427.56	9.55	-81.42
C[NH+]1CCN(CC2=CC=CC(NC(=O)CC3=CC(C(=O)[O-])=CS3)=C2)CC1	REAL300004677369	0	49	0.0	-87.14	402.12	8.23	-78.91
C[NH+]1CCN(CC2=CC=CC(NC(=O)CC3=CC=C(C(=O)[O-])C(F)=C3)=C2)CC1	REAL300004677370	0	52	0.0	-90.46	415.12	9.11	-81.35
C[NH+]1CCN(CC2=CC=CC(NC(=O)[C@H]3[C@@H](C(=O)[O-])C3(C)C)=C2)CC1	REAL300004677371	0	52	0.0	-76.50	392.53	7.95	-68.55
C[NH+]1CCN(CC2=CC=CC(NC(=O)C34CCC(C(=O)[O-])(CC3)CC4)=C2)CC1	REAL300004677372	0	59	0.0	-77.42	429.45	9.30	-68.12
O=C([O-])C1(C(=O)NC2=CC=C(C[NH+]3CCN(C4=CC=CC=N4)CC3)C=C2)CC1	REAL300004677373	0	52	0.0	-68.60	408.08	9.63	-58.97
O=C([O-])C1(C(=O)NC2=CC=C(C[NH+]3CCN(C4=CC=CC=N4)CC3)C=C2)CC1	REAL300004677374	0	52	0.0	-68.60	408.08	9.63	-58.97
O=C([O-])C1(C(=O)NC2=CC=C(C[NH+]3CCN(C4=CC=CC=N4)CC3)C=C2)CCC1	REAL300004677375	0	55	0.0	-69.08	422.71	10.12	-58.96
CC(C)(C(=O)[O-])C(=O)NC1=CC=C(C[NH+]2CCN(C3=CC=CC=N3)CC2)C=C1	REAL300004677376	0	54	0.0	-80.57	414.89	10.18	-70.39
O=C([O-])CCCC(=O)NC1=CC=C(C[NH+]2CCN(C3=CC=CC=N3)CC2)C=C1	REAL300004677377	0	54	0.0	-80.96	422.05	9.70	-71.26
CC(CC(=O)[O-])CC(=O)NC1=CC=C(C[NH+]2CCN(C3=CC=CC=N3)CC2)C=C1	REAL300004677378	0	57	0.0	-79.56	434.65	10.14	-69.42
O=C([O-])COCC(=O)NC1=CC=C(C[NH+]2CCN(C3=CC=CC=N3)CC2)C=C1	REAL300004677379	0	52	0.0	-83.41	414.18	8.87	-74.54
O=C([O-])[C@@H]1CC[C@@H]1C(=O)NC1=CC=C(C[NH+]2CCN(C3=CC=CC=N3)CC2)C=C1	REAL300004677380	0	55	0.0	-72.98	424.14	10.05	-62.93
O=C([O-])[C@@H]1CC[C@@H]1C(=O)NC1=CC=C(C[NH+]2CCN(C3=CC=CC=N3)CC2)C=C1	REAL300004677381	0	55	0.0	-72.98	424.14	10.05	-62.93
O=C([O-])[C@@H]1C[C@@H]1C(=O)NC1=CC=C(C[NH+]2CCN(C3=CC=CC=N3)CC2)C=C1	REAL300004677382	0	52	0.0	-87.39	407.67	10.54	-76.85
CCC(C(=O)[O-])C(=O)NC1=CC=C(C[NH+]2CCN(C3=CC=CC=N3)CC2)C=C1	REAL300004677383	0	54	0.0	-67.69	414.61	9.54	-58.15
CC(C)C(C(=O)[O-])C(=O)NC1=CC=C(C[NH+]2CCN(C3=CC=CC=N3)CC2)C=C1	REAL300004677384	0	57	0.0	-70.43	431.11	9.88	-60.55
O=C([O-])[C@@H]1C[C@H]1C(=O)NC1=CC=C(C[NH+]2CCN(C3=CC=CC=N3)CC2)C=C1	REAL300004677385	0	52	0.0	-79.24	412.08	9.69	-69.55
O=C([O-])[C@H]1C[C@@H](C(=O)NC2=CC=C(C[NH+]3CCN(C4=CC=CC=N4)CC3)C=C2)C1	REAL300004677386	0	55	0.0	-81.20	427.75	10.16	-71.04
CCCC(C(=O)[O-])C(=O)NC1=CC=C(C[NH+]2CCN(C3=CC=CC=N3)CC2)C=C1	REAL300004677387	0	57	0.0	-71.00	441.42	10.30	-60.70
COC(C(=O)[O-])C(=O)NC1=CC=C(C[NH+]2CCN(C3=CC=CC=N3)CC2)C=C1	REAL300004677388	0	52	0.0	-72.27	411.04	8.70	-63.57
C[C@]1(C(=O)NC2=CC=C(C[NH+]3CCN(C4=CC=CC=N4)CC3)C=C2)C[C@H]1C(=O)[O-]	REAL300004677389	0	55	0.0	-88.45	425.65	11.12	-77.33
CC(C(=O)[O-])C(=O)NC1=CC=C(C[NH+]2CCN(C3=CC=CC=N3)CC2)C=C1	REAL300004677390	0	51	0.0	-80.24	396.60	9.66	-70.58
CC1CC1(C(=O)[O-])C(=O)NC1=CC=C(C[NH+]2CCN(C3=CC=CC=N3)CC2)C=C1	REAL300004677391	0	55	0.0	-67.99	421.35	10.35	-57.64
O=C([O-])C1=CC=C(C(=O)NC2=CC=CC(N3CC[NH+](CC4CC4)CC3)=C2)C=C1	REAL300004677392	0	53	0.0	-74.94	412.29	10.40	-64.54
O=C([O-])C1=CC=CC(C(=O)NC2=CC=CC(N3CC[NH+](CC4CC4)CC3)=C2)=C1	REAL300004677393	0	53	0.0	-80.93	412.30	10.38	-70.55
O=C([O-])C1=CC=C(C(=O)NC2=CC=CC(N3CC[NH+](CC4CC4)CC3)=C2)S1	REAL300004677394	0	50	0.0	-72.05	401.86	9.26	-62.79
O=C([O-])C1=CC=CC(C(=O)NC2=CC=CC(N3CC[NH+](CC4CC4)CC3)=C2)=N1	REAL300004677395	0	52	0.0	-73.40	410.41	8.67	-64.73
O=C([O-])C1=CC(C(=O)NC2=CC=CC(N3CC[NH+](CC4CC4)CC3)=C2)=CC=N1	REAL300004677396	0	52	0.0	-82.95	408.39	8.62	-74.33
O=C([O-])C1=CC=C(C(=O)NC2=CC=CC(N3CC[NH+](CC4CC4)CC3)=C2)O1	REAL300004677397	0	50	0.0	-69.59	398.72	8.80	-60.79
O=C([O-])C1=CC(CC(=O)NC2=CC=CC(N3CC[NH+](CC4CC4)CC3)=C2)=CC=C1	REAL300004677398	0	56	0.0	-91.28	432.55	10.77	-80.51
O=C([O-])C1(C(=O)NC2=CC=CC(N3CC[NH+](CC4CC4)CC3)=C2)CC1	REAL300004677399	0	50	0.0	-66.77	380.01	8.60	-58.17
O=C([O-])C1(C(=O)NC2=CC=CC(N3CC[NH+](CC4CC4)CC3)=C2)CC1	REAL300004677400	0	50	0.0	-66.77	380.01	8.60	-58.17
O=C([O-])C1CCCC(C(=O)NC2=CC=CC(N3CC[NH+](CC4CC4)CC3)=C2)C1	REAL300004677401	0	59	0.0	-88.24	431.68	10.46	-77.78
O=C([O-])C1=CC=C(C(=O)NC2=CC=CC(N3CC[NH+](CC4CC4)CC3)=C2)C=N1	REAL300004677402	0	52	0.0	-75.89	408.17	8.61	-67.28
O=C([O-])C1=CC=C(C(=O)NC2=CC=CC(N3CC[NH+](CC4CC4)CC3)=C2)N=C1	REAL300004677403	0	52	0.0	-69.71	404.86	8.38	-61.33
CC(C)(CC(=O)[O-])CC(=O)NC1=CC=CC(N2CC[NH+](CC3CC3)CC2)=C1	REAL300004677404	0	58	0.0	-78.63	417.04	9.53	-69.10
O=C([O-])C1=CC=C(C(=O)NC2=CC=CC(N3CC[NH+](CC4CC4)CC3)=C2)C(F)=C1	REAL300004677405	0	53	0.0	-78.92	412.10	10.16	-68.76
O=C([O-])C1=CN=C(C(=O)NC2=CC=CC(N3CC[NH+](CC4CC4)CC3)=C2)C=N1	REAL300004677406	0	51	0.0	-70.77	400.55	6.51	-64.26
O=C([O-])[C@H]1CC[C@H](C(=O)NC2=CC=CC(N3CC[NH+](CC4CC4)CC3)=C2)CC1	REAL300004677407	0	59	0.0	-79.41	437.42	10.56	-68.85
O=C([O-])C1CCC(C(=O)NC2=CC=CC(N3CC[NH+](CC4CC4)CC3)=C2)CC1	REAL300004677408	0	59	0.0	-79.57	437.96	10.63	-68.94
O=C([O-])C1=CC=C(CC(=O)NC2=CC=CC(N3CC[NH+](CC4CC4)CC3)=C2)C=C1	REAL300004677409	0	56	0.0	-89.86	432.28	10.78	-79.08
O=C([O-])C1=CN(CC(=O)NC2=CC=CC(N3CC[NH+](CC4CC4)CC3)=C2)N=N1	REAL300004677410	0	52	0.0	-93.25	413.84	7.07	-86.18
CC1=NC(C(=O)NC2=CC=CC(N3CC[NH+](CC4CC4)CC3)=C2)=CC=C1C(=O)[O-]	REAL300004677411	0	55	0.0	-68.31	426.02	9.18	-59.13
O=C([O-])C1=CC=C(C(=O)NC2=CC=CC(N3CC[NH+](CC4CC4)CC3)=C2)C=C1	REAL300004677412	0	53	0.0	-74.94	412.29	10.40	-64.54
O=C([O-])[C@@H]1CC[C@H](C(=O)NC2=CC=CC(N3CC[NH+](CC4CC4)CC3)=C2)C1	REAL300004677413	0	56	0.0	-83.81	419.38	9.98	-73.83
O=C([O-])CC1=CC=CC(C(=O)NC2=CC=CC(N3CC[NH+](CC4CC4)CC3)=C2)=C1	REAL300004677414	0	56	0.0	-77.13	434.49	11.15	-65.98
O=C([O-])CC1=C(C(=O)NC2=CC=CC(N3CC[NH+](CC4CC4)CC3)=C2)C=CO1	REAL300004677415	0	53	0.0	-77.79	414.76	9.32	-68.47
CC1=COC(CC(=O)[O-])=C1C(=O)NC1=CC=CC(N2CC[NH+](CC3CC3)CC2)=C1	REAL300004677416	0	56	0.0	-72.77	441.59	9.93	-62.84
O=C([O-])C1=CC=NC(C(=O)NC2=CC=CC(N3CC[NH+](CC4CC4)CC3)=C2)=C1	REAL300004677417	0	52	0.0	-72.54	409.89	8.68	-63.86
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CC1C[N@@H+](CC2=CC=CC(CNC(=O)C3=C(CC(=O)[O-])OC=C3)=C2)CCO1	REAL300004678589	1	51	0.0	-79.89	409.93	8.20	-71.69
CC1=COC(CC(=O)[O-])=C1C(=O)NCC1=CC=CC(C[N@@H+]2CCOC(C)C2)=C1	REAL300004678590	1	54	0.0	-59.34	429.99	8.80	-50.54
CC1=COC(CC(=O)[O-])=C1C(=O)NCC1=CC=CC(C[N@H+]2CCOC(C)C2)=C1	REAL300004678590	1	54	0.0	-58.69	436.74	8.83	-49.86
CC1C[N@H+](CC2=CC=CC(CNC(=O)C3=CC(C(=O)[O-])=CC=N3)=C2)CCO1	REAL300004678591	1	50	0.0	-76.62	405.03	7.58	-69.04
CC1C[N@@H+](CC2=CC=CC(CNC(=O)C3=CC(C(=O)[O-])=CC=N3)=C2)CCO1	REAL300004678591	1	50	0.0	-77.09	404.98	7.58	-69.51
CC1C[N@H+](CC2=CC=CC(CNC(=O)C34CC(C(=O)[O-])(C3)C4)=C2)CCO1	REAL300004678592	1	52	0.0	-75.16	404.12	8.84	-66.32
CC1C[N@@H+](CC2=CC=CC(CNC(=O)C34CC(C(=O)[O-])(C3)C4)=C2)CCO1	REAL300004678592	1	52	0.0	-75.27	410.86	8.86	-66.41
CC1C[N@H+](CC2=CC=CC(CNC(=O)C3(C(=O)[O-])CCC3)=C2)CCO1	REAL300004678593	1	51	0.0	-67.16	387.48	8.25	-58.91
CC1C[N@@H+](CC2=CC=CC(CNC(=O)C3(C(=O)[O-])CCC3)=C2)CCO1	REAL300004678593	1	51	0.0	-67.66	394.17	8.40	-59.26
CC1C[N@H+](CC2=CC=CC(CNC(=O)C(C)(C)C(=O)[O-])=C2)CCO1	REAL300004678594	1	50	0.0	-81.79	380.44	8.52	-73.27
CC1C[N@@H+](CC2=CC=CC(CNC(=O)C(C)(C)C(=O)[O-])=C2)CCO1	REAL300004678594	1	50	0.0	-82.35	387.19	8.56	-73.79
CC1C[N@H+](CC2=CC=CC(CNC(=O)CC3CCC(C(=O)[O-])CC3)=C2)CCO1	REAL300004678595	1	60	0.0	-69.94	443.89	9.96	-59.98
CC1C[N@@H+](CC2=CC=CC(CNC(=O)CC3CCC(C(=O)[O-])CC3)=C2)CCO1	REAL300004678595	1	60	0.0	-70.90	443.89	9.98	-60.92
CC1C[N@H+](CC2=CC=CC(CNC(=O)C34CCC(C(=O)[O-])(CC3)C4)=C2)CCO1	REAL300004678596	1	58	0.0	-84.62	434.66	9.65	-74.97
CC1C[N@@H+](CC2=CC=CC(CNC(=O)C34CCC(C(=O)[O-])(CC3)C4)=C2)CCO1	REAL300004678596	1	58	0.0	-84.90	441.25	9.68	-75.22
CC1C[N@H+](CC2=CC=CC(CNC(=O)CC(C)(C)CC(=O)[O-])=C2)CCO1	REAL300004678597	1	56	0.0	-76.86	416.58	8.72	-68.14
CC1C[N@@H+](CC2=CC=CC(CNC(=O)CC(C)(C)CC(=O)[O-])=C2)CCO1	REAL300004678597	1	56	0.0	-77.40	416.60	8.73	-68.67
CC1C[N@H+](CC2=CC=CC(CNC(=O)CCCC(=O)[O-])=C2)CCO1	REAL300004678598	1	50	0.0	-80.43	394.23	7.90	-72.53
CC1C[N@@H+](CC2=CC=CC(CNC(=O)CCCC(=O)[O-])=C2)CCO1	REAL300004678598	1	50	0.0	-80.97	394.24	7.91	-73.06
CC(CC(=O)[O-])CC(=O)NCC1=CC=CC(C[N@@H+]2CCOC(C)C2)=C1	REAL300004678599	1	53	0.0	-79.53	406.83	8.34	-71.19
CC(CC(=O)[O-])CC(=O)NCC1=CC=CC(C[N@H+]2CCOC(C)C2)=C1	REAL300004678599	1	53	0.0	-80.01	406.80	8.35	-71.66
CC1C[N@H+](CC2=CC=CC(CNC(=O)C3=NOC(C(=O)[O-])=C3)=C2)CCO1	REAL300004678600	1	47	0.0	-66.64	381.56	6.83	-59.81
CC1C[N@@H+](CC2=CC=CC(CNC(=O)C3=NOC(C(=O)[O-])=C3)=C2)CCO1	REAL300004678600	1	47	0.0	-66.76	388.34	6.86	-59.90
CC1C[N@H+](CC2=CC=CC(CNC(=O)C3(C(=O)[O-])CCCC3)=C2)CCO1	REAL300004678601	1	54	0.0	-70.07	404.90	8.93	-61.14
CC1C[N@@H+](CC2=CC=CC(CNC(=O)C3(C(=O)[O-])CCCC3)=C2)CCO1	REAL300004678601	1	54	0.0	-58.94	411.59	8.97	-49.97
CC1=C(C(=O)NCC2=CC=CC(C[N@@H+]3CCOC(C)C3)=C2)C=C(C(=O)[O-])O1	REAL300004678602	1	51	0.0	-70.26	403.82	8.42	-61.84
CC1=C(C(=O)NCC2=CC=CC(C[N@H+]3CCOC(C)C3)=C2)C=C(C(=O)[O-])O1	REAL300004678602	1	51	0.0	-70.42	410.61	8.45	-61.97
CC1=C(C(=O)[O-])OC(C(=O)NCC2=CC=CC(C[N@@H+]3CCOC(C)C3)=C2)=C1	REAL300004678603	1	51	0.0	-66.57	405.04	8.24	-58.33
CC1=C(C(=O)[O-])OC(C(=O)NCC2=CC=CC(C[N@H+]3CCOC(C)C3)=C2)=C1	REAL300004678603	1	51	0.0	-67.27	411.78	8.27	-59.00
CC1C[N@H+](CC2=CC=CC(CNC(=O)CN3C=C(C(=O)[O-])C=N3)=C2)CCO1	REAL300004678604	1	51	0.0	-86.38	407.40	7.41	-78.97
CC1C[N@@H+](CC2=CC=CC(CNC(=O)CN3C=C(C(=O)[O-])C=N3)=C2)CCO1	REAL300004678604	1	51	0.0	-86.35	414.15	7.44	-78.91
CC1C[N@H+](CC2=CC=CC(CNC(=O)C3=CC=C(C=CC(=O)[O-])O3)=C2)CCO1	REAL300004678605	1	52	0.0	-69.25	426.98	8.87	-60.38
CC1C[N@@H+](CC2=CC=CC(CNC(=O)C3=CC=C(C=CC(=O)[O-])O3)=C2)CCO1	REAL300004678605	1	52	0.0	-69.59	426.93	8.88	-60.71
CC1C[N@H+](CC2=CC=CC(CNC(=O)C3(C(=O)[O-])CC4(CCC4)C3)=C2)CCO1	REAL300004678606	1	58	0.0	-66.81	431.59	9.97	-56.84
CC1C[N@@H+](CC2=CC=CC(CNC(=O)C3(C(=O)[O-])CC4(CCC4)C3)=C2)CCO1	REAL300004678606	1	58	0.0	-59.72	438.39	10.01	-49.71
CC1C[N@H+](CC2=CC=CC(CNC(=O)C3=CC=C(OCC(=O)[O-])C=C3)=C2)CCO1	REAL300004678607	1	55	0.0	-76.81	438.43	9.58	-67.23
CC1C[N@@H+](CC2=CC=CC(CNC(=O)C3=CC=C(OCC(=O)[O-])C=C3)=C2)CCO1	REAL300004678607	1	55	0.0	-76.77	438.39	9.57	-67.20
CC1C[N@H+](CC2=CC=CC(CNC(=O)CCSCC(=O)[O-])=C2)CCO1	REAL300004678608	1	51	0.0	-75.28	417.26	8.49	-66.79
CC1C[N@@H+](CC2=CC=CC(CNC(=O)CCSCC(=O)[O-])=C2)CCO1	REAL300004678608	1	51	0.0	-75.61	417.27	8.50	-67.11
CC1C[N@H+](CC2=CC=CC(CNC(=O)C3=CC=C(C(=O)[O-])C=N3)=C2)CCO1	REAL300004678609	1	50	0.0	-68.16	398.10	7.53	-60.63
CC1C[N@@H+](CC2=CC=CC(CNC(=O)C3=CC=C(C(=O)[O-])C=N3)=C2)CCO1	REAL300004678609	1	50	0.0	-68.75	404.79	7.56	-61.19
CC1C[N@H+](CC2=CC=CC(CNC(=O)COCC(=O)[O-])=C2)CCO1	REAL300004678610	1	48	0.0	-82.71	386.36	7.15	-75.56
CC1C[N@@H+](CC2=CC=CC(CNC(=O)COCC(=O)[O-])=C2)CCO1	REAL300004678610	1	48	0.0	-83.25	386.37	7.16	-76.09
CC1C[N@H+](CC2=CC=CC(CNC(=O)C3=CC(C(=O)[O-])=NN3C)=C2)CCO1	REAL300004678611	1	51	0.0	-74.60	403.13	6.93	-67.67
CC1C[N@@H+](CC2=CC=CC(CNC(=O)C3=CC(C(=O)[O-])=NN3C)=C2)CCO1	REAL300004678611	1	51	0.0	-75.58	409.82	6.96	-68.62
C[C@@H]1C[C@H](C(=O)NCC2=CC(C[N@@H+]3CCOC(C)C3)=CC=C2)O[C@H]1C(=O)[O-]	REAL300004678612	1	55	0.0	-82.93	429.78	8.83	-74.10
C[C@@H]1C[C@H](C(=O)NCC2=CC(C[N@H+]3CCOC(C)C3)=CC=C2)O[C@H]1C(=O)[O-]	REAL300004678612	1	55	0.0	-82.33	429.68	8.81	-73.52
CC1C[N@H+](CC2=CC=CC(CNC(=O)C(C)(C)CCC(=O)[O-])=C2)CCO1	REAL300004678613	1	56	0.0	-82.23	425.39	8.84	-73.39
CC1C[N@@H+](CC2=CC=CC(CNC(=O)C(C)(C)CCC(=O)[O-])=C2)CCO1	REAL300004678613	1	56	0.0	-82.73	425.40	8.85	-73.88
CC1C[N@H+](CC2=CC=CC(CNC(=O)C3=CC=C(CC(=O)[O-])C=C3)=C2)CCO1	REAL300004678614	1	54	0.0	-73.21	422.87	10.04	-63.17
CC1C[N@@H+](CC2=CC=CC(CNC(=O)C3=CC=C(CC(=O)[O-])C=C3)=C2)CCO1	REAL300004678614	1	54	0.0	-73.32	429.57	10.07	-63.25
CC1C[N@H+](CC2=CC=CC(CNC(=O)C3=CC=C(C=CC(=O)[O-])C=C3)=C2)CCO1	REAL300004678615	1	55	0.0	-77.98	432.76	10.56	-67.42
CC1C[N@@H+](CC2=CC=CC(CNC(=O)C3=CC=C(C=CC(=O)[O-])C=C3)=C2)CCO1	REAL300004678615	1	55	0.0	-78.56	439.47	10.60	-67.96
CC1C[N@H+](CC2=CC=CC(CNC(=O)C=CC3=CC(C(=O)[O-])=CO3)=C2)CCO1	REAL300004678616	1	52	0.0	-77.98	426.50	8.73	-69.25
CC1C[N@@H+](CC2=CC=CC(CNC(=O)C=CC3=CC(C(=O)[O-])=CO3)=C2)CCO1	REAL300004678616	1	52	0.0	-78.43	426.51	8.74	-69.69
CC1C[N@H+](CC2=CC=CC(CNC(=O)C3=CC=CC=C3CCC(=O)[O-])=C2)CCO1	REAL300004678617	1	57	0.0	-85.81	436.05	10.80	-75.01
CC1C[N@@H+](CC2=CC=CC(CNC(=O)C3=CC=CC=C3CCC(=O)[O-])=C2)CCO1	REAL300004678617	1	57	0.0	-87.03	442.09	10.79	-76.24
CC1C[N@H+](CC2=CC=CC(CNC(=O)C=CC3=CC=C(C(=O)[O-])O3)=C2)CCO1	REAL300004678618	1	52	0.0	-73.76	421.29	9.06	-64.70
CC1C[N@@H+](CC2=CC=CC(CNC(=O)C=CC3=CC=C(C(=O)[O-])O3)=C2)CCO1	REAL300004678618	1	52	0.0	-74.29	428.00	9.10	-65.19
CC1C[N@H+](CC2=CC=CC(CNC(=O)[C@H]3CC[C@@H](C(=O)[O-])C3)=C2)CCO1	REAL300004678619	1	54	0.0	-85.53	415.14	8.89	-76.64
CC1C[N@@H+](CC2=CC=CC(CNC(=O)[C@H]3CC[C@@H](C(=O)[O-])C3)=C2)CCO1	REAL300004678619	1	54	0.0	-83.34	408.37	8.85	-74.49
CC1=CC=C(C(=O)NCC2=CC=CC(C[N@@H+]3CCOC(C)C3)=C2)C=C1C(=O)[O-]	REAL300004678620	1	54	0.0	-86.58	416.68	9.80	-76.78
CC1=CC=C(C(=O)NCC2=CC=CC(C[N@H+]3CCOC(C)C3)=C2)C=C1C(=O)[O-]	REAL300004678620	1	54	0.0	-87.11	423.37	9.84	-77.27
CC1C[N@H+](CC2=CC=CC(CNC(=O)C3=CN=CC(C(=O)[O-])=C3)=C2)CCO1	REAL300004678621	1	50	0.0	-78.82	395.85	7.48	-71.34
CC1C[N@@H+](CC2=CC=CC(CNC(=O)C3=CN=CC(C(=O)[O-])=C3)=C2)CCO1	REAL300004678621	1	50	0.0	-78.89	402.54	7.51	-71.38
CC1=NC=C(C(=O)[O-])C=C1C(=O)NCC1=CC=CC(C[N@@H+]2CCOC(C)C2)=C1	REAL300004678622	1	53	0.0	-64.17	412.13	8.13	-56.04
CC1=NC=C(C(=O)[O-])C=C1C(=O)NCC1=CC=CC(C[N@H+]2CCOC(C)C2)=C1	REAL300004678622	1	53	0.0	-65.34	418.82	8.17	-57.17
CC1C[N@H+](CC2=CC=CC(CNC(=O)CN3C=CC(C(=O)[O-])=N3)=C2)CCO1	REAL300004678623	1	51	0.0	-99.48	406.79	7.43	-92.05
CC1C[N@@H+](CC2=CC=CC(CNC(=O)CN3C=CC(C(=O)[O-])=N3)=C2)CCO1	REAL300004678623	1	51	0.0	-99.58	413.53	7.46	-92.12
CC1C[N@H+](CC2=CC=CC(CNC(=O)[C@H]3CC[C@H]3C(=O)[O-])=C2)CCO1	REAL300004678624	1	51	0.0	-62.88	395.53	8.14	-54.74
CC1C[N@@H+](CC2=CC=CC(CNC(=O)[C@H]3CC[C@H]3C(=O)[O-])=C2)CCO1	REAL300004678624	1	51	0.0	-61.16	395.81	8.32	-52.84
CC1C[N@H+](CC2=CC=CC(CNC(=O)[C@H]3CC[C@@H](CCC(=O)[O-])O3)=C2)CCO1	REAL300004678625	1	58	0.0	-86.22	451.17	9.21	-77.01
CC1C[N@@H+](CC2=CC=CC(CNC(=O)[C@H]3CC[C@@H](CCC(=O)[O-])O3)=C2)CCO1	REAL300004678625	1	58	0.0	-86.57	444.26	9.19	-77.38
CC1C[N@H+](CC2=CC=CC(CNC(=O)CC[C@@H]3C[C@H](C(=O)[O-])CO3)=C2)CCO1	REAL300004678626	1	58	0.0	-79.10	449.29	8.09	-71.01
CC1C[N@@H+](CC2=CC=CC(CNC(=O)CC[C@@H]3C[C@H](C(=O)[O-])CO3)=C2)CCO1	REAL300004678626	1	58	0.0	-79.66	450.24	8.09	-71.57
CC1C[N@H+](CC2=CC=CC(CNC(=O)[C@H]3CC[C@H]3C(=O)[O-])=C2)CCO1	REAL300004678627	1	51	0.0	-62.88	395.53	8.14	-54.74
CC1C[N@@H+](CC2=CC=CC(CNC(=O)[C@H]3CC[C@H]3C(=O)[O-])=C2)CCO1	REAL300004678627	1	51	0.0	-61.16	395.81	8.32	-52.84
CC1C[N@H+](CC2=CC=CC(CNC(=O)[C@H]3C[C@H]3C(=O)[O-])=C2)CCO1	REAL300004678628	1	48	0.0	-86.12	374.64	7.75	-78.37
CC1C[N@@H+](CC2=CC=CC(CNC(=O)[C@H]3C[C@H]3C(=O)[O-])=C2)CCO1	REAL300004678628	1	48	0.0	-86.05	374.62	7.74	-78.31
CC1=C(C(=O)NCC2=CC=CC(C[N@@H+]3CCOC(C)C3)=C2)OC(C(=O)[O-])=C1	REAL300004678629	1	51	0.0	-66.51	404.92	8.34	-58.17
CC1=C(C(=O)NCC2=CC=CC(C[N@H+]3CCOC(C)C3)=C2)OC(C(=O)[O-])=C1	REAL300004678629	1	51	0.0	-67.11	411.67	8.37	-58.74
CC1C[N@H+](CC2=CC=CC(CNC(=O)[C@@H]3C4C=CC(CC4)[C@@H]3C(=O)[O-])=C2)CCO1	REAL300004678630	1	59	0.0	-63.30	438.77	10.35	-52.95
CC1C[N@@H+](CC2=CC=CC(CNC(=O)[C@@H]3C4C=CC(CC4)[C@@H]3C(=O)[O-])=C2)CCO1	REAL300004678630	1	59	0.0	-79.43	432.13	10.32	-69.11
CCC(C(=O)[O-])C(=O)NCC1=CC=CC(C[N@@H+]2CCOC(C)C2)=C1	REAL300004678631	1	50	0.0	-58.77	380.30	7.79	-50.98
CCC(C(=O)[O-])C(=O)NCC1=CC=CC(C[N@H+]2CCOC(C)C2)=C1	REAL300004678631	1	50	0.0	-66.93	387.03	7.83	-59.10
CC(C)C(C(=O)[O-])C(=O)NCC1=CC(C[N@@H+]2CCOC(C)C2)=CC=C1	REAL300004678632	1	53	0.0	-69.00	401.55	8.27	-60.73
CC(C)C(C(=O)[O-])C(=O)NCC1=CC(C[N@H+]2CCOC(C)C2)=CC=C1	REAL300004678632	1	53	0.0	-66.88	402.86	8.40	-58.48
CC1C[N@H+](CC2=CC=CC(CNC(=O)[C@H]3CCCC[C@H]3C(=O)[O-])=C2)CCO1	REAL300004678633	1	57	0.0	-84.92	414.07	10.02	-74.90
CC1C[N@@H+](CC2=CC=CC(CNC(=O)[C@H]3CCCC[C@H]3C(=O)[O-])=C2)CCO1	REAL300004678633	1	57	0.0	-78.24	420.76	10.05	-68.19
CC1CN(CC2=CC=CC(CNC(=O)C[N@@H+]3CCCC(C(=O)[O-])C3)=C2)CCO1	REAL300004678634	0	59	0.0	-48.32	440.56	7.24	-41.08
CC1CN(CC2=CC=CC(CNC(=O)C[N@H+]3CCCC(C(=O)[O-])C3)=C2)CCO1	REAL300004678634	1	59	0.0	-49.84	446.76	7.26	-42.58
CC1C[N@H+](CC2=CC=CC(CNC(=O)[C@@H]3C[C@H]3C(=O)[O-])=C2)CCO1	REAL300004678635	1	48	0.0	-73.32	383.80	7.82	-65.50
CC1C[N@@H+](CC2=CC=CC(CNC(=O)[C@@H]3C[C@H]3C(=O)[O-])=C2)CCO1	REAL300004678635	1	48	0.0	-74.02	383.75	7.83	-66.19
CC1C[N@H+](CC2=CC=CC(CNC(=O)C3CC4(CC4C(=O)[O-])C3)=C2)CCO1	REAL300004678636	1	55	0.0	-68.43	427.82	9.60	-58.83
CC1C[N@@H+](CC2=CC=CC(CNC(=O)C3CC4(CC4C(=O)[O-])C3)=C2)CCO1	REAL300004678636	1	55	0.0	-85.29	431.21	9.69	-75.60
CC1C[N@H+](CC2=CC=CC(CNC(=O)[C@H]3C[C@@H](C(=O)[O-])C3)=C2)CCO1	REAL300004678637	1	51	0.0	-83.03	399.22	8.29	-74.74
CC1C[N@@H+](CC2=CC=CC(CNC(=O)[C@H]3C[C@@H](C(=O)[O-])C3)=C2)CCO1	REAL300004678637	1	51	0.0	-79.19	399.18	8.28	-70.91
CC(C)[C@@]1(C(=O)[O-])C[C@@H]1C(=O)NCC1=CC(C[N@@H+]2CCOC(C)C2)=CC=C1	REAL300004678638	1	57	0.0	-79.85	440.68	10.35	-69.50
CC(C)[C@@]1(C(=O)[O-])C[C@@H]1C(=O)NCC1=CC(C[N@H+]2CCOC(C)C2)=CC=C1	REAL300004678638	1	57	0.0	-78.52	440.62	10.35	-68.17
CC1=CC=C(C(=O)[O-])C=C1C(=O)NCC1=CC=CC(C[N@@H+]2CCOC(C)C2)=C1	REAL300004678639	1	54	0.0	-66.37	416.73	9.94	-56.43
CC1=CC=C(C(=O)[O-])C=C1C(=O)NCC1=CC=CC(C[N@H+]2CCOC(C)C2)=C1	REAL300004678639	1	54	0.0	-67.77	423.40	9.97	-57.80
CC1C[N@H+](CC2=CC=CC(CNC(=O)C3CC(C)(C(=O)[O-])C3)=C2)CCO1	REAL300004678640	1	54	0.0	-71.39	409.81	8.68	-62.71
CC1C[N@@H+](CC2=CC=CC(CNC(=O)C3CC(C)(C(=O)[O-])C3)=C2)CCO1	REAL300004678640	1	54	0.0	-70.21	416.56	8.72	-61.49
CC1C[N@H+](CC2=CC=CC(CNC(=O)C3=C(C(=O)[O-])SC=C3)=C2)CCO1	REAL300004678641	1	48	0.0	-87.16	394.49	9.25	-77.91
CC1C[N@@H+](CC2=CC=CC(CNC(=O)C3=C(C(=O)[O-])SC=C3)=C2)CCO1	REAL300004678641	1	48	0.0	-87.76	394.45	9.26	-78.50
CC1=C(C(=O)[O-])C=NC=C1C(=O)NCC1=CC=CC(C[N@@H+]2CCOC(C)C2)=C1	REAL300004678643	1	53	0.0	-76.71	406.36	8.03	-68.68
CC1=C(C(=O)[O-])C=NC=C1C(=O)NCC1=CC=CC(C[N@H+]2CCOC(C)C2)=C1	REAL300004678643	1	53	0.0	-77.30	413.02	8.07	-69.23
CCCC(C(=O)[O-])C(=O)NCC1=CC=CC(C[N@@H+]2CCOC(C)C2)=C1	REAL300004678644	1	53	0.0	-58.68	408.04	8.51	-50.17
CCCC(C(=O)[O-])C(=O)NCC1=CC=CC(C[N@H+]2CCOC(C)C2)=C1	REAL300004678644	1	53	0.0	-67.15	408.53	8.59	-58.56
CC1=CC(C(=O)[O-])=CC=C1C(=O)NCC1=CC=CC(C[N@@H+]2CCOC(C)C2)=C1	REAL300004678645	1	54	0.0	-76.44	423.44	9.97	-66.47
CC1=CC(C(=O)[O-])=CC=C1C(=O)NCC1=CC=CC(C[N@H+]2CCOC(C)C2)=C1	REAL300004678645	1	54	0.0	-76.71	423.50	9.97	-66.74
CC1C[N@H+](CC2=CC=CC(CNC(=O)C3CC4(CC(C(=O)[O-])C4)C3)=C2)CCO1	REAL300004678646	1	58	0.0	-77.24	441.29	10.12	-67.12
CC1C[N@@H+](CC2=CC=CC(CNC(=O)C3CC4(CC(C(=O)[O-])C4)C3)=C2)CCO1	REAL300004678646	1	58	0.0	-80.40	448.29	10.16	-70.24
COC1=CC(C(=O)[O-])=NC(C(=O)NCC2=CC=CC(C[N@@H+]3CCOC(C)C3)=C2)=C1	REAL300004678647	1	54	0.0	-64.18	428.54	6.86	-57.32
COC1=CC(C(=O)[O-])=NC(C(=O)NCC2=CC=CC(C[N@H+]3CCOC(C)C3)=C2)=C1	REAL300004678647	1	54	0.0	-64.81	435.23	6.89	-57.92
CC1C[N@H+](CC2=CC=CC(CNC(=O)C3=CC=C(C(=O)[O-])N3C)=C2)CCO1	REAL300004678648	1	52	0.0	-77.02	403.30	8.47	-68.55
CC1C[N@@H+](CC2=CC=CC(CNC(=O)C3=CC=C(C(=O)[O-])N3C)=C2)CCO1	REAL300004678648	1	52	0.0	-77.13	410.09	8.50	-68.63
CC1C[N@H+](CC2=CC=CC(CNC(=O)C3(C(=O)[O-])CC=CC3)=C2)CCO1	REAL300004678649	1	52	0.0	-69.77	397.16	8.79	-60.98
CC1C[N@@H+](CC2=CC=CC(CNC(=O)C3(C(=O)[O-])CC=CC3)=C2)CCO1	REAL300004678649	1	52	0.0	-70.24	403.12	8.78	-61.46
CC1C[N@H+](CC2=CC=CC(CNC(=O)C3=CC=C(CCC(=O)[O-])C=C3)=C2)CCO1	REAL300004678650	1	57	0.0	-75.78	444.27	10.85	-64.93
CC1C[N@@H+](CC2=CC=CC(CNC(=O)C3=CC=C(CCC(=O)[O-])C=C3)=C2)CCO1	REAL300004678650	1	57	0.0	-76.01	450.96	10.87	-65.14
CC1C[N@H+](CC2=CC=CC(CNC(=O)CC3(CC(=O)[O-])CC3)=C2)CCO1	REAL300004678652	1	54	0.0	-66.15	417.58	8.96	-57.19
CC1C[N@@H+](CC2=CC=CC(CNC(=O)CC3(CC(=O)[O-])CC3)=C2)CCO1	REAL300004678652	1	54	0.0	-77.54	415.61	8.99	-68.55
CC1C[N@H+](CC2=CC=CC(CNC(=O)C3=CSC(C(=O)[O-])=N3)=C2)CCO1	REAL300004678653	1	47	0.0	-63.93	390.36	6.40	-57.53
CC1C[N@@H+](CC2=CC=CC(CNC(=O)C3=CSC(C(=O)[O-])=N3)=C2)CCO1	REAL300004678653	1	47	0.0	-64.55	397.11	6.44	-58.11
COC(C(=O)[O-])C(=O)NCC1=CC=CC(C[N@@H+]2CCOC(C)C2)=C1	REAL300004678654	1	48	0.0	-70.82	376.73	6.97	-63.85
COC(C(=O)[O-])C(=O)NCC1=CC=CC(C[N@H+]2CCOC(C)C2)=C1	REAL300004678654	1	48	0.0	-64.61	383.47	7.01	-57.60
CC1C[N@H+](CC2=CC=CC(CNC(=O)[C@@]3(C)C[C@H]3C(=O)[O-])=C2)CCO1	REAL300004678655	1	51	0.0	-87.31	402.96	8.25	-79.06
CC1C[N@@H+](CC2=CC=CC(CNC(=O)[C@@]3(C)C[C@H]3C(=O)[O-])=C2)CCO1	REAL300004678655	1	51	0.0	-87.20	396.09	8.21	-78.99
CC1=C(C(=O)NCC2=CC=CC(C[N@@H+]3CCOC(C)C3)=C2)C=C(C(=O)[O-])S1	REAL300004678656	1	51	0.0	-67.55	409.94	9.10	-58.45
CC1=C(C(=O)NCC2=CC=CC(C[N@H+]3CCOC(C)C3)=C2)C=C(C(=O)[O-])S1	REAL300004678656	1	51	0.0	-68.19	417.82	9.15	-59.04
CC1C[N@H+](CC2=CC=CC(CNC(=O)CCC3=CC=CN=C3C(=O)[O-])=C2)CCO1	REAL300004678657	1	56	0.0	-77.11	440.99	8.75	-68.36
CC1C[N@@H+](CC2=CC=CC(CNC(=O)CCC3=CC=CN=C3C(=O)[O-])=C2)CCO1	REAL300004678657	1	56	0.0	-85.12	440.95	8.75	-76.37
CC1C[N@H+](CC2=CC=CC(CNC(=O)C34CC(C(=O)[O-])(C3)CO4)=C2)CCO1	REAL300004678658	1	53	0.0	-71.32	410.76	6.82	-64.50
CC1C[N@@H+](CC2=CC=CC(CNC(=O)C34CC(C(=O)[O-])(C3)CO4)=C2)CCO1	REAL300004678658	1	53	0.0	-71.55	417.50	6.86	-64.69
CC(C(=O)[O-])C(=O)NCC1=CC(C[N@@H+]2CCOC(C)C2)=CC=C1	REAL300004678659	1	47	0.0	-80.05	361.70	7.91	-72.14
CC(C(=O)[O-])C(=O)NCC1=CC(C[N@H+]2CCOC(C)C2)=CC=C1	REAL300004678659	1	47	0.0	-80.57	368.52	7.99	-72.58
CC1C[N@H+](CC2=CC=CC(CNC(=O)/C=C/C3=CC=C(C(=O)[O-])C=C3)=C2)CCO1	REAL300004678660	1	55	0.0	-80.84	435.21	10.45	-70.39
CC1C[N@@H+](CC2=CC=CC(CNC(=O)/C=C/C3=CC=C(C(=O)[O-])C=C3)=C2)CCO1	REAL300004678660	1	55	0.0	-81.39	441.90	10.49	-70.90
CC1CC1(C(=O)[O-])C(=O)NCC1=CC(C[N@@H+]2CCOC(C)C2)=CC=C1	REAL300004678661	1	51	0.0	-64.73	389.21	8.52	-56.21
CC1CC1(C(=O)[O-])C(=O)NCC1=CC(C[N@H+]2CCOC(C)C2)=CC=C1	REAL300004678661	1	51	0.0	-59.78	395.95	8.56	-51.22
CC1C[N@H+](CC2=CC=CC(CNC(=O)C3(C(=O)[O-])CC4(CCC4)C3)=C2)CCO1	REAL300004678662	1	58	0.0	-66.81	431.59	9.97	-56.84
CC1C[N@@H+](CC2=CC=CC(CNC(=O)C3(C(=O)[O-])CC4(CCC4)C3)=C2)CCO1	REAL300004678662	1	58	0.0	-59.72	438.39	10.01	-49.71
CC1C[N@H+](CC2=CC=CC(CNC(=O)C3=C(C(=O)[O-])C=NN3C)=C2)CCO1	REAL300004678663	1	51	0.0	-83.15	406.66	6.69	-76.46
CC1C[N@@H+](CC2=CC=CC(CNC(=O)C3=C(C(=O)[O-])C=NN3C)=C2)CCO1	REAL300004678663	1	51	0.0	-82.14	413.36	6.72	-75.42
CC1C[N@H+](CC2=CC=CC(CNC(=O)C3=CC4=C(N3)C(C(=O)[O-])=CO4)=C2)CCO1	REAL300004678664	1	52	0.0	-69.72	423.95	7.44	-62.28
CC1C[N@@H+](CC2=CC=CC(CNC(=O)C3=CC4=C(N3)C(C(=O)[O-])=CO4)=C2)CCO1	REAL300004678664	1	52	0.0	-69.70	424.00	7.44	-62.26
CC1=C(C(=O)[O-])C=CC=C1C(=O)NCC1=CC=CC(C[N@@H+]2CCOC(C)C2)=C1	REAL300004678665	1	54	0.0	-84.18	417.56	9.85	-74.33
CC1=C(C(=O)[O-])C=CC=C1C(=O)NCC1=CC=CC(C[N@H+]2CCOC(C)C2)=C1	REAL300004678665	1	54	0.0	-84.64	417.51	9.85	-74.79
CC1C[N@H+](CC2=CC=CC(CNC(=O)C=CC3=CC=C(C(=O)[O-])N=C3)=C2)CCO1	REAL300004678666	1	54	0.0	-82.25	430.98	8.68	-73.57
CC1C[N@@H+](CC2=CC=CC(CNC(=O)C=CC3=CC=C(C(=O)[O-])N=C3)=C2)CCO1	REAL300004678666	1	54	0.0	-82.72	437.73	8.71	-74.01
C=C1CCC1(C(=O)[O-])C(=O)NCC1=CC=CC(C[N@@H+]2CCOC(C)C2)=C1	REAL300004678667	1	52	0.0	-60.73	400.88	8.73	-52.00
C=C1CCC1(C(=O)[O-])C(=O)NCC1=CC=CC(C[N@H+]2CCOC(C)C2)=C1	REAL300004678667	1	52	0.0	-60.48	407.62	8.76	-51.72
CC1C[N@H+](CC2=CC=CC(CNC(=O)C3=CC(C(=O)[O-])=CS3)=C2)CCO1	REAL300004678668	1	48	0.0	-82.07	393.91	8.27	-73.80
CC1C[N@@H+](CC2=CC=CC(CNC(=O)C3=CC(C(=O)[O-])=CS3)=C2)CCO1	REAL300004678668	1	48	0.0	-82.63	400.70	8.31	-74.32
CC1C[N@H+](CC2=CC=CC(CNC(=O)[C@@H]3[C@H]4CC[C@H](O4)[C@@H]3C(=O)[O-])=C2)CCO1	REAL300004678669	1	56	0.0	-71.08	420.82	7.63	-63.45
CC1C[N@@H+](CC2=CC=CC(CNC(=O)[C@@H]3[C@H]4CC[C@H](O4)[C@@H]3C(=O)[O-])=C2)CCO1	REAL300004678669	1	56	0.0	-84.83	420.57	7.74	-77.09
CC(C)[C@]1(C(=O)NCC2=CC(C[N@@H+]3CCOC(C)C3)=CC=C2)C[C@H]1C(=O)[O-]	REAL300004678670	1	57	0.0	-80.68	437.16	9.28	-71.40
CC(C)[C@]1(C(=O)NCC2=CC(C[N@H+]3CCOC(C)C3)=CC=C2)C[C@H]1C(=O)[O-]	REAL300004678670	1	57	0.0	-80.04	437.12	9.28	-70.76
CC1=CC(C(=O)[O-])=CC=C1CC(=O)NCC1=CC=CC(C[N@@H+]2CCOC(C)C2)=C1	REAL300004678671	1	57	0.0	-90.02	442.05	10.40	-79.62
CC1=CC(C(=O)[O-])=CC=C1CC(=O)NCC1=CC=CC(C[N@H+]2CCOC(C)C2)=C1	REAL300004678671	1	57	0.0	-89.97	448.77	10.45	-79.52
CC1C[N@H+](CC2=CC=CC(CNC(=O)CC3=CC(C(=O)[O-])=CS3)=C2)CCO1	REAL300004678672	1	51	0.0	-84.26	416.90	9.09	-75.17
CC1C[N@@H+](CC2=CC=CC(CNC(=O)CC3=CC(C(=O)[O-])=CS3)=C2)CCO1	REAL300004678672	1	51	0.0	-84.16	423.65	9.11	-75.05
CC1C[N@H+](CC2=CC=CC(CNC(=O)[C@H]3[C@@H](C(=O)[O-])C3(C)C)=C2)CCO1	REAL300004678673	1	54	0.0	-81.75	414.09	8.84	-72.91
CC1C[N@@H+](CC2=CC=CC(CNC(=O)[C@H]3[C@@H](C(=O)[O-])C3(C)C)=C2)CCO1	REAL300004678673	1	54	0.0	-81.54	414.11	8.83	-72.71
O=C([O-])C1CCC[N@H+](CC(=O)N2CCCCC2C2=NOC=N2)C1	REAL300004678733	0	45	0.0	-50.86	338.96	5.51	-45.35
O=C([O-])C1CCC[N@@H+](CC(=O)N2CCCCC2C2=NOC=N2)C1	REAL300004678733	1	45	0.0	-49.67	332.55	5.32	-44.35
CN(CCO)C1=CC=C(NC(=O)C[N@@H+]2CCCC(C(=O)[O-])C2)C=C1	REAL300004678843	0	49	0.0	-50.66	373.21	5.43	-45.23
CN(CCO)C1=CC=C(NC(=O)C[N@H+]2CCCC(C(=O)[O-])C2)C=C1	REAL300004678843	1	49	0.0	-51.22	371.68	5.49	-45.73
CCC1=NC(CN2CCN(C(=O)C[N@@H+]3CCCC(C(=O)[O-])C3)CC2)=CS1	REAL300004678966	0	54	0.0	-48.13	415.60	7.02	-41.11
CCC1=NC(CN2CCN(C(=O)C[N@H+]3CCCC(C(=O)[O-])C3)CC2)=CS1	REAL300004678966	1	54	0.0	-45.78	409.09	7.06	-38.72
O=C([O-])C1=CC=C(C(=O)N2CC[NH+](CCCOCC(F)(F)F)CC2)C=C1	REAL300004679046	1	47	0.0	-83.83	383.27	8.64	-75.19
O=C([O-])C1=CC=CC(C(=O)N2CC[NH+](CCCOCC(F)(F)F)CC2)=C1	REAL300004679047	1	47	0.0	-89.16	385.61	8.68	-80.48
O=C([O-])C1=CC=C(C(=O)N2CC[NH+](CCCOCC(F)(F)F)CC2)S1	REAL300004679048	1	44	0.0	-78.28	376.93	7.81	-70.47
O=C([O-])C1=CC=CC(C(=O)N2CC[NH+](CCCOCC(F)(F)F)CC2)=N1	REAL300004679049	1	46	0.0	-64.28	380.53	7.74	-56.54
O=C([O-])C1=CC(C(=O)N2CC[NH+](CCCOCC(F)(F)F)CC2)=CC=N1	REAL300004679050	1	46	0.0	-93.65	380.82	6.93	-86.72
O=C([O-])C1=CC=C(C(=O)N2CC[NH+](CCCOCC(F)(F)F)CC2)O1	REAL300004679051	1	44	0.0	-69.74	369.40	7.46	-62.28
O=C([O-])C1=CC=CC(CC(=O)N2CC[NH+](CCCOCC(F)(F)F)CC2)=C1	REAL300004679052	0	50	0.0	-95.97	410.51	9.74	-86.23
O=C([O-])C1(C(=O)N2CC[NH+](CCCOCC(F)(F)F)CC2)CC1	REAL300004679053	1	44	0.0	-73.12	360.15	7.26	-65.86
O=C([O-])C1(C(=O)N2CC[NH+](CCCOCC(F)(F)F)CC2)CC1	REAL300004679054	1	44	0.0	-73.12	360.15	7.26	-65.86
O=C([O-])C1CCCC(C(=O)N2CC[NH+](CCCOCC(F)(F)F)CC2)C1	REAL300004679055	1	53	0.0	-92.47	400.55	8.83	-83.64
O=C([O-])C1=CC=C(C(=O)N2CC[NH+](CCCOCC(F)(F)F)CC2)C=N1	REAL300004679056	1	46	0.0	-81.73	381.73	6.86	-74.87
O=C([O-])C1=CC=C(C(=O)N2CC[NH+](CCCOCC(F)(F)F)CC2)N=C1	REAL300004679057	1	46	0.0	-72.13	380.30	7.80	-64.33
CC(C)(CC(=O)[O-])CC(=O)N1CC[NH+](CCCOCC(F)(F)F)CC1	REAL300004679058	1	52	0.0	-83.23	394.55	8.46	-74.77
O=C([O-])C1=CC=C(C(=O)N2CC[NH+](CCCOCC(F)(F)F)CC2)C(F)=C1	REAL300004679059	1	47	0.0	-82.08	391.97	8.79	-73.29
O=C([O-])C1=CN=C(C(=O)N2CC[NH+](CCCOCC(F)(F)F)CC2)C=N1	REAL300004679060	1	45	0.0	-73.98	375.25	5.91	-68.07
O=C([O-])[C@H]1CC[C@H](C(=O)N2CC[NH+](CCCOCC(F)(F)F)CC2)CC1	REAL300004679061	1	53	0.0	-83.37	410.43	9.08	-74.29
O=C([O-])C1CCC(C(=O)N2CC[NH+](CCCOCC(F)(F)F)CC2)CC1	REAL300004679062	1	53	0.0	-92.69	400.39	8.86	-83.83
O=C([O-])C1=CC=C(CC(=O)N2CC[NH+](CCCOCC(F)(F)F)CC2)C=C1	REAL300004679063	0	50	0.0	-96.11	410.52	9.76	-86.35
O=C([O-])C1=CN(CC(=O)N2CC[NH+](CCCOCC(F)(F)F)CC2)N=N1	REAL300004679064	1	46	0.0	-99.24	387.68	5.67	-93.57
CC1=NC(C(=O)N2CC[NH+](CCCOCC(F)(F)F)CC2)=CC=C1C(=O)[O-]	REAL300004679065	1	49	0.0	-72.77	396.35	8.24	-64.53
O=C([O-])C1=CC=C(C(=O)N2CC[NH+](CCCOCC(F)(F)F)CC2)C=C1	REAL300004679066	1	47	0.0	-83.83	383.27	8.64	-75.19
O=C([O-])[C@@H]1CC[C@H](C(=O)N2CC[NH+](CCCOCC(F)(F)F)CC2)C1	REAL300004679067	1	50	0.0	-90.91	389.72	8.43	-82.48
O=C([O-])CC1=CC=CC(C(=O)N2CC[NH+](CCCOCC(F)(F)F)CC2)=C1	REAL300004679068	1	50	0.0	-88.11	406.02	9.43	-78.68
O=C([O-])CC1=C(C(=O)N2CC[NH+](CCCOCC(F)(F)F)CC2)C=CO1	REAL300004679069	1	47	0.0	-74.69	387.18	7.75	-66.94
CC1=COC(CC(=O)[O-])=C1C(=O)N1CC[NH+](CCCOCC(F)(F)F)CC1	REAL300004679070	1	50	0.0	-50.34	406.40	8.26	-42.08
O=C([O-])C1=CC=NC(C(=O)N2CC[NH+](CCCOCC(F)(F)F)CC2)=C1	REAL300004679071	1	46	0.0	-81.28	380.39	7.82	-73.46
O=C([O-])C12CC(C(=O)N3CC[NH+](CCCOCC(F)(F)F)CC3)(C1)C2	REAL300004679072	1	48	0.0	-82.07	383.95	8.41	-73.66
O=C([O-])C1(C(=O)N2CC[NH+](CCCOCC(F)(F)F)CC2)CCC1	REAL300004679073	1	47	0.0	-62.61	366.88	7.62	-54.99
CC(C)(C(=O)[O-])C(=O)N1CC[NH+](CCCOCC(F)(F)F)CC1	REAL300004679074	1	46	0.0	-61.88	360.19	6.92	-54.96
O=C([O-])C1CCC(CC(=O)N2CC[NH+](CCCOCC(F)(F)F)CC2)CC1	REAL300004679075	1	56	0.0	-78.66	422.31	9.74	-68.92
O=C([O-])C12CCC(C(=O)N3CC[NH+](CCCOCC(F)(F)F)CC3)(CC1)C2	REAL300004679076	1	54	0.0	-94.16	412.05	9.15	-85.01
CC(C)(CC(=O)[O-])CC(=O)N1CC[NH+](CCCOCC(F)(F)F)CC1	REAL300004679077	1	52	0.0	-83.23	394.55	8.46	-74.77
O=C([O-])CCCC(=O)N1CC[NH+](CCCOCC(F)(F)F)CC1	REAL300004679078	1	46	0.0	-86.61	372.19	7.64	-78.97
CC(CC(=O)[O-])CC(=O)N1CC[NH+](CCCOCC(F)(F)F)CC1	REAL300004679079	1	49	0.0	-84.15	384.82	8.12	-76.03
O=C([O-])C1=CC(C(=O)N2CC[NH+](CCCOCC(F)(F)F)CC2)=NO1	REAL300004679080	1	43	0.0	-72.02	363.82	6.90	-65.12
O=C([O-])C1(C(=O)N2CC[NH+](CCCOCC(F)(F)F)CC2)CCCC1	REAL300004679081	1	50	0.0	-66.31	381.10	8.13	-58.18
CC1=C(C(=O)N2CC[NH+](CCCOCC(F)(F)F)CC2)C=C(C(=O)[O-])O1	REAL300004679082	1	47	0.0	-76.22	389.64	7.96	-68.26
CC1=C(C(=O)[O-])OC(C(=O)N2CC[NH+](CCCOCC(F)(F)F)CC2)=C1	REAL300004679083	1	47	0.0	-70.11	386.87	8.01	-62.10
O=C([O-])C1=CN(CC(=O)N2CC[NH+](CCCOCC(F)(F)F)CC2)N=C1	REAL300004679084	1	47	0.0	-94.51	392.56	7.16	-87.35
O=C([O-])C=CC1=CC=C(C(=O)N2CC[NH+](CCCOCC(F)(F)F)CC2)O1	REAL300004679085	1	48	0.0	-74.58	402.09	8.65	-65.93
O=C([O-])C1(C(=O)N2CC[NH+](CCCOCC(F)(F)F)CC2)CC2(CCC2)C1	REAL300004679086	1	54	0.0	-65.10	411.95	9.25	-55.85
O=C([O-])CSCCC(=O)N1CC[NH+](CCCOCC(F)(F)F)CC1	REAL300004679087	1	47	0.0	-80.71	395.22	8.23	-72.48
O=C([O-])C1=CC=C(C(=O)N2CC[NH+](CCCOCC(F)(F)F)CC2)N=C1	REAL300004679088	1	46	0.0	-72.13	380.30	7.80	-64.33
O=C([O-])COCC(=O)N1CC[NH+](CCCOCC(F)(F)F)CC1	REAL300004679089	1	44	0.0	-87.68	364.34	6.94	-80.74
CN1N=C(C(=O)[O-])C=C1C(=O)N1CC[NH+](CCCOCC(F)(F)F)CC1	REAL300004679090	1	47	0.0	-78.24	384.48	6.41	-71.83
C[C@@H]1C[C@H](C(=O)N2CC[NH+](CCCOCC(F)(F)F)CC2)O[C@H]1C(=O)[O-]	REAL300004679091	1	51	0.0	-88.58	404.54	8.42	-80.16
CC(C)(CCC(=O)[O-])C(=O)N1CC[NH+](CCCOCC(F)(F)F)CC1	REAL300004679092	1	52	0.0	-89.77	394.54	7.99	-81.78
O=C([O-])CC1=CC=C(C(=O)N2CC[NH+](CCCOCC(F)(F)F)CC2)C=C1	REAL300004679093	1	50	0.0	-82.47	405.45	9.42	-73.05
O=C([O-])C1=COC(C=CC(=O)N2CC[NH+](CCCOCC(F)(F)F)CC2)=C1	REAL300004679094	0	48	0.0	-84.92	403.36	8.46	-76.46
O=C([O-])C1=CC=C(C=CC(=O)N2CC[NH+](CCCOCC(F)(F)F)CC2)O1	REAL300004679095	0	48	0.0	-78.41	404.94	8.81	-69.60
O=C([O-])[C@@H]1CC[C@H](C(=O)N2CC[NH+](CCCOCC(F)(F)F)CC2)C1	REAL300004679096	1	50	0.0	-90.91	389.72	8.43	-82.48
CC1=CC=C(C(=O)N2CC[NH+](CCCOCC(F)(F)F)CC2)C=C1C(=O)[O-]	REAL300004679097	1	50	0.0	-88.74	401.99	9.25	-79.49
O=C([O-])C1=CN=CC(C(=O)N2CC[NH+](CCCOCC(F)(F)F)CC2)=C1	REAL300004679098	1	46	0.0	-83.70	380.04	6.81	-76.89
CC1=NC=C(C(=O)[O-])C=C1C(=O)N1CC[NH+](CCCOCC(F)(F)F)CC1	REAL300004679099	1	49	0.0	-73.31	398.86	7.53	-65.78
O=C([O-])C1=NN(CC(=O)N2CC[NH+](CCCOCC(F)(F)F)CC2)C=C1	REAL300004679100	1	47	0.0	-105.40	391.93	7.20	-98.20
O=C([O-])[C@@H]1CC[C@@H]1C(=O)N1CC[NH+](CCCOCC(F)(F)F)CC1	REAL300004679101	1	47	0.0	-68.10	372.61	7.79	-60.31
O=C([O-])CC[C@@H]1CC[C@H](C(=O)N2CC[NH+](CCCOCC(F)(F)F)CC2)O1	REAL300004679102	1	54	0.0	-93.09	425.56	8.79	-84.30
O=C([O-])[C@@H]1CO[C@H](CCC(=O)N2CC[NH+](CCCOCC(F)(F)F)CC2)C1	REAL300004679103	1	54	0.0	-83.27	427.59	7.88	-75.39
O=C([O-])[C@@H]1CC[C@@H]1C(=O)N1CC[NH+](CCCOCC(F)(F)F)CC1	REAL300004679104	1	47	0.0	-68.10	372.61	7.79	-60.31
O=C([O-])[C@@H]1C[C@@H]1C(=O)N1CC[NH+](CCCOCC(F)(F)F)CC1	REAL300004679105	1	44	0.0	-88.67	358.71	7.98	-80.69
CC1=C(C(=O)N2CC[NH+](CCCOCC(F)(F)F)CC2)OC(C(=O)[O-])=C1	REAL300004679106	1	47	0.0	-70.28	386.71	8.11	-62.17
CCC(C(=O)[O-])C(=O)N1CC[NH+](CCCOCC(F)(F)F)CC1	REAL300004679107	1	46	0.0	-60.78	360.82	7.22	-53.56
CC(C)C(C(=O)[O-])C(=O)N1CC[NH+](CCCOCC(F)(F)F)CC1	REAL300004679108	1	49	0.0	-51.72	374.42	7.76	-43.96
O=C([O-])[C@@H]1CCCC[C@@H]1C(=O)N1CC[NH+](CCCOCC(F)(F)F)CC1	REAL300004679109	1	53	0.0	-74.36	398.51	9.56	-64.80
O=C([O-])C1CCC[N@H+](CC(=O)N2CCN(CCCOCC(F)(F)F)CC2)C1	REAL300004679110	0	55	0.0	-46.91	417.89	6.61	-40.30
O=C([O-])C1CCC[N@@H+](CC(=O)N2CCN(CCCOCC(F)(F)F)CC2)C1	REAL300004679110	1	55	0.0	-49.65	425.36	7.05	-42.60
O=C([O-])[C@@H]1C[C@H]1C(=O)N1CC[NH+](CCCOCC(F)(F)F)CC1	REAL300004679111	1	44	0.0	-79.71	361.70	7.57	-72.14
O=C([O-])C1CC12CC(C(=O)N1CC[NH+](CCCOCC(F)(F)F)CC1)C2	REAL300004679112	1	51	0.0	-94.28	408.63	9.40	-84.88
O=C([O-])[C@H]1C[C@@H](C(=O)N2CC[NH+](CCCOCC(F)(F)F)CC2)C1	REAL300004679113	1	47	0.0	-87.42	377.22	8.04	-79.38
CC(C)[C@@]1(C(=O)[O-])C[C@@H]1C(=O)N1CC[NH+](CCCOCC(F)(F)F)CC1	REAL300004679114	1	53	0.0	-92.38	412.41	10.06	-82.32
CC1=CC=C(C(=O)[O-])C=C1C(=O)N1CC[NH+](CCCOCC(F)(F)F)CC1	REAL300004679115	1	50	0.0	-75.83	404.73	9.39	-66.44
CC1(C(=O)[O-])CC(C(=O)N2CC[NH+](CCCOCC(F)(F)F)CC2)C1	REAL300004679116	1	50	0.0	-72.18	394.92	8.47	-63.71
O=C([O-])C1=C(C(=O)N2CC[NH+](CCCOCC(F)(F)F)CC2)C=CS1	REAL300004679117	1	44	0.0	-81.24	374.05	8.66	-72.58
O=C([O-])C1=NNC(C(=O)N2CC[NH+](CCCOCC(F)(F)F)CC2)=C1	REAL300004679118	1	44	0.0	-88.90	366.38	5.50	-83.40
CC1=C(C(=O)[O-])C=NC=C1C(=O)N1CC[NH+](CCCOCC(F)(F)F)CC1	REAL300004679119	1	49	0.0	-79.98	394.35	7.33	-72.65
CCCC(C(=O)[O-])C(=O)N1CC[NH+](CCCOCC(F)(F)F)CC1	REAL300004679120	1	49	0.0	-64.79	387.47	8.06	-56.73
CC1=CC(C(=O)[O-])=CC=C1C(=O)N1CC[NH+](CCCOCC(F)(F)F)CC1	REAL300004679121	1	50	0.0	-82.96	406.06	9.37	-73.59
O=C([O-])C1CC2(C1)CC(C(=O)N1CC[NH+](CCCOCC(F)(F)F)CC1)C2	REAL300004679122	1	54	0.0	-87.22	426.31	9.88	-77.34
CN1C(C(=O)[O-])=CC=C1C(=O)N1CC[NH+](CCCOCC(F)(F)F)CC1	REAL300004679123	1	48	0.0	-83.34	384.82	7.93	-75.41
O=C([O-])C1(C(=O)N2CC[NH+](CCCOCC(F)(F)F)CC2)CC=CC1	REAL300004679124	1	48	0.0	-65.81	374.29	8.04	-57.77
CC1=NNC(C(=O)N2CC[NH+](CCCOCC(F)(F)F)CC2)=C1C(=O)[O-]	REAL300004679125	1	47	0.0	-68.95	388.04	5.74	-63.21
O=C([O-])CC1(CC(=O)N2CC[NH+](CCCOCC(F)(F)F)CC2)CC1	REAL300004679126	1	50	0.0	-72.33	395.87	8.75	-63.58
O=C([O-])C1=NC(C(=O)N2CC[NH+](CCCOCC(F)(F)F)CC2)=CS1	REAL300004679127	1	43	0.0	-58.50	371.82	6.66	-51.84
COC(C(=O)[O-])C(=O)N1CC[NH+](CCCOCC(F)(F)F)CC1	REAL300004679128	1	44	0.0	-65.92	355.99	6.39	-59.53
C[C@]1(C(=O)N2CC[NH+](CCCOCC(F)(F)F)CC2)C[C@H]1C(=O)[O-]	REAL300004679129	1	47	0.0	-61.71	374.80	7.69	-54.02
CC1=C(C(=O)N2CC[NH+](CCCOCC(F)(F)F)CC2)C=C(C(=O)[O-])S1	REAL300004679130	1	47	0.0	-73.89	396.36	8.52	-65.37
O=C([O-])C12CC(C(=O)N3CC[NH+](CCCOCC(F)(F)F)CC3)(C1)OC2	REAL300004679131	1	49	0.0	-77.08	393.18	6.84	-70.24
CC(C(=O)[O-])C(=O)N1CC[NH+](CCCOCC(F)(F)F)CC1	REAL300004679132	1	43	0.0	-80.72	347.99	7.58	-73.14
CC1CC1(C(=O)[O-])C(=O)N1CC[NH+](CCCOCC(F)(F)F)CC1	REAL300004679133	1	47	0.0	-66.09	377.43	7.90	-58.19
O=C([O-])C1(C(=O)N2CC[NH+](CCCOCC(F)(F)F)CC2)CC2(CCC2)C1	REAL300004679134	1	54	0.0	-65.10	411.95	9.25	-55.85
CN1N=CC(C(=O)[O-])=C1C(=O)N1CC[NH+](CCCOCC(F)(F)F)CC1	REAL300004679135	1	47	0.0	-75.47	392.48	6.38	-69.09
CC1=C(C(=O)[O-])C=CC=C1C(=O)N1CC[NH+](CCCOCC(F)(F)F)CC1	REAL300004679136	1	50	0.0	-84.46	398.94	9.24	-75.22
C=C1CCC1(C(=O)[O-])C(=O)N1CC[NH+](CCCOCC(F)(F)F)CC1	REAL300004679137	1	48	0.0	-67.56	380.70	7.98	-59.58
O=C([O-])C1=CSC(C(=O)N2CC[NH+](CCCOCC(F)(F)F)CC2)=C1	REAL300004679138	1	44	0.0	-90.41	375.42	7.62	-82.79
O=C([O-])[C@H]1[C@@H]2CC[C@@H](O2)[C@H]1C(=O)N1CC[NH+](CCCOCC(F)(F)F)CC1	REAL300004679139	1	52	0.0	-76.00	404.51	7.30	-68.70
CC(C)[C@]1(C(=O)N2CC[NH+](CCCOCC(F)(F)F)CC2)C[C@H]1C(=O)[O-]	REAL300004679140	1	53	0.0	-60.92	409.51	8.69	-52.23
O=C([O-])C1=CSC(CC(=O)N2CC[NH+](CCCOCC(F)(F)F)CC2)=C1	REAL300004679141	1	47	0.0	-92.20	402.06	8.89	-83.31
CC1(C)[C@H](C(=O)[O-])[C@@H]1C(=O)N1CC[NH+](CCCOCC(F)(F)F)CC1	REAL300004679142	1	50	0.0	-78.46	391.67	8.56	-69.90
O=C([O-])C1CCC[N@H+](CC(=O)NCC2=NN=NN2C2=CC=CC=C2)C1	REAL300004679222	0	45	0.0	-57.88	360.76	7.26	-50.62
O=C([O-])C1CCC[N@@H+](CC(=O)NCC2=NN=NN2C2=CC=CC=C2)C1	REAL300004679222	1	45	0.0	-55.34	356.20	7.01	-48.33
O=C([O-])C1CCC[N@H+](CC(=O)NC2=CC=C(NC3=NC=CC=N3)C=C2)C1	REAL300004679352	0	47	0.0	-54.57	372.52	9.88	-44.69
O=C([O-])C1CCC[N@@H+](CC(=O)NC2=CC=C(NC3=NC=CC=N3)C=C2)C1	REAL300004679352	1	47	0.0	-54.05	373.07	9.82	-44.23
O=C([O-])C1=CC=C(C(=O)NC2CC[NH+](CC3CCCCC3)CC2)C=C1	REAL300004679405	0	53	0.0	-77.89	394.33	10.70	-67.19
O=C([O-])COC1=CC=CC(C(=O)NC2CC[NH+](CC3CCCCC3)CC2)=C1	REAL300004679406	0	57	0.0	-83.20	425.43	10.97	-72.23
O=C([O-])C1=CC=CC(C(=O)NC2CC[NH+](CC3CCCCC3)CC2)=C1	REAL300004679407	0	53	0.0	-86.59	394.22	10.71	-75.88
O=C([O-])C1=CC=C(C(=O)NC2CC[NH+](CC3CCCCC3)CC2)S1	REAL300004679408	0	50	0.0	-71.20	388.64	9.87	-61.33
O=C([O-])C1=CC=CC(C(=O)NC2CC[NH+](CC3CCCCC3)CC2)=N1	REAL300004679409	0	52	0.0	-65.99	392.34	8.98	-57.01
O=C([O-])C1=CC=C(CCC(=O)NC2CC[NH+](CC3CCCCC3)CC2)C=C1	REAL300004679410	0	59	0.0	-81.16	440.29	12.18	-68.98
O=C([O-])C1=CC(C(=O)NC2CC[NH+](CC3CCCCC3)CC2)=CC=N1	REAL300004679411	0	52	0.0	-89.17	390.31	8.94	-80.23
O=C([O-])C1=CC=C(C=CC(=O)NC2CC[NH+](CC3CCCCC3)CC2)C=C1	REAL300004679412	0	57	0.0	-81.04	428.74	11.89	-69.15
O=C([O-])C1=CC(C(=O)NC2CC[NH+](CC3CCCCC3)CC2)=CC([N+](=O)[O-])=C1	REAL300004679413	0	55	0.0	-77.15	422.54	11.38	-65.77
O=C([O-])C1=CC(C(=O)NC2CC[NH+](CC3CCCCC3)CC2)=CC([N+](=O)[O-])=C1	REAL300004679414	0	55	0.0	-77.15	422.54	11.38	-65.77
O=C([O-])C1=CC=C(C(=O)NC2CC[NH+](CC3CCCCC3)CC2)O1	REAL300004679415	0	50	0.0	-66.85	380.79	9.10	-57.75
O=C([O-])C1=CC=CC=C1CCC(=O)NC1CC[NH+](CC2CCCCC2)CC1	REAL300004679416	0	59	0.0	-72.11	431.77	11.91	-60.20
O=C([O-])C1=CC(CC(=O)NC2CC[NH+](CC3CCCCC3)CC2)=CC=C1	REAL300004679417	0	56	0.0	-84.03	418.89	11.36	-72.67
O=C([O-])C1(C(=O)NC2CC[NH+](CC3CCCCC3)CC2)CC1	REAL300004679418	0	50	0.0	-57.22	367.01	9.27	-47.95
O=C([O-])C1(C(=O)NC2CC[NH+](CC3CCCCC3)CC2)CC1	REAL300004679419	0	50	0.0	-57.22	367.01	9.27	-47.95
O=C([O-])C1CCCC(C(=O)NC2CC[NH+](CC3CCCCC3)CC2)C1	REAL300004679420	0	59	0.0	-84.13	413.82	10.79	-73.34
O=C([O-])C1=CC=C(C(=O)NC2CC[NH+](CC3CCCCC3)CC2)C=N1	REAL300004679421	0	52	0.0	-77.48	390.26	8.93	-68.55
O=C([O-])C1=CC=C(C(=O)NC2CC[NH+](CC3CCCCC3)CC2)N=C1	REAL300004679422	0	52	0.0	-68.47	391.75	8.97	-59.50
CC(C)(CC(=O)[O-])CC(=O)NC1CC[NH+](CC2CCCCC2)CC1	REAL300004679423	0	58	0.0	-74.01	403.54	10.14	-63.87
O=C([O-])C1=CC=C(C(=O)NC2CC[NH+](CC3CCCCC3)CC2)C(F)=C1	REAL300004679424	0	53	0.0	-77.26	398.90	10.78	-66.48
O=C([O-])C1=CN=C(C(=O)NC2CC[NH+](CC3CCCCC3)CC2)C=N1	REAL300004679425	0	51	0.0	-70.57	387.37	7.13	-63.44
O=C([O-])[C@H]1CC[C@H](C(=O)NC2CC[NH+](CC3CCCCC3)CC2)CC1	REAL300004679426	0	59	0.0	-75.87	419.14	10.91	-64.96
O=C([O-])C1CCC(C(=O)NC2CC[NH+](CC3CCCCC3)CC2)CC1	REAL300004679427	0	59	0.0	-76.72	420.50	10.94	-65.78
O=C([O-])C1=CC=C(CC(=O)NC2CC[NH+](CC3CCCCC3)CC2)C=C1	REAL300004679428	0	56	0.0	-85.60	419.05	11.38	-74.22
O=C([O-])C1=CN(CC(=O)NC2CC[NH+](CC3CCCCC3)CC2)N=N1	REAL300004679429	0	52	0.0	-88.13	396.18	7.36	-80.77
CC1=NC(C(=O)NC2CC[NH+](CC3CCCCC3)CC2)=CC=C1C(=O)[O-]	REAL300004679430	0	55	0.0	-68.51	408.02	9.48	-59.03
O=C([O-])C1=CC=C(C(=O)NC2CC[NH+](CC3CCCCC3)CC2)C=C1	REAL300004679431	0	53	0.0	-77.89	394.33	10.70	-67.19
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C[NH+](C)CCCN(CC1=CC=C(Cl)C(Cl)=C1)C(=O)COCC(=O)[O-]	REAL300004679537	0	46	0.0	-84.79	402.46	11.12	-73.67
C[NH+](C)CCCN(CC1=CC=C(Cl)C(Cl)=C1)C(=O)[C@H]1CC[C@H]1C(=O)[O-]	REAL300004679538	0	49	0.0	-72.24	411.19	12.18	-60.06
C[NH+](C)CCCN(CC1=CC=C(Cl)C(Cl)=C1)C(=O)[C@H]1CC[C@H]1C(=O)[O-]	REAL300004679539	0	49	0.0	-72.24	411.19	12.18	-60.06
C[NH+](C)CCCN(CC1=CC=C(Cl)C(Cl)=C1)C(=O)[C@H]1C[C@H]1C(=O)[O-]	REAL300004679540	0	46	0.0	-98.99	387.27	11.94	-87.05
CCC(C(=O)[O-])C(=O)N(CCC[NH+](C)C)CC1=CC=C(Cl)C(Cl)=C1	REAL300004679541	0	48	0.0	-71.45	405.66	11.46	-59.99
CC(C)C(C(=O)[O-])C(=O)N(CCC[NH+](C)C)CC1=CC=C(Cl)C(Cl)=C1	REAL300004679542	0	51	0.0	-72.36	422.20	11.97	-60.39
C[NH+](C)CCCN(CC1=CC=C(Cl)C(Cl)=C1)C(=O)[C@@H]1C[C@H]1C(=O)[O-]	REAL300004679543	0	46	0.0	-78.18	391.30	11.38	-66.80
C[NH+](C)CCCN(CC1=CC=C(Cl)C(Cl)=C1)C(=O)[C@H]1C[C@@H](C(=O)[O-])C1	REAL300004679544	0	49	0.0	-84.48	411.30	12.10	-72.38
C[NH+](C)CCCN(CC1=CC=C(Cl)C(Cl)=C1)C(=O)C1=CC(C(=O)[O-])=NN1	REAL300004679545	0	46	0.0	-81.67	399.22	9.90	-71.77
CCCC(C(=O)[O-])C(=O)N(CCC[NH+](C)C)CC1=CC=C(Cl)C(Cl)=C1	REAL300004679546	0	51	0.0	-87.98	423.12	12.95	-75.03
COC(C(=O)[O-])C(=O)N(CCC[NH+](C)C)CC1=CC=C(Cl)C(Cl)=C1	REAL300004679547	0	46	0.0	-53.10	392.80	10.51	-42.59
C[NH+](C)CCCN(CC1=CC=C(Cl)C(Cl)=C1)C(=O)[C@@]1(C)C[C@H]1C(=O)[O-]	REAL300004679548	0	49	0.0	-63.07	401.46	11.55	-51.52
CC(C(=O)[O-])C(=O)N(CCC[NH+](C)C)CC1=CC=C(Cl)C(Cl)=C1	REAL300004679549	0	45	0.0	-69.11	386.10	10.80	-58.31
CCCOC1=NC=CC=C1CNC(=O)C[N@@H+]1CCCC(C(=O)[O-])C1	REAL300004679626	0	49	0.0	-48.91	379.89	5.89	-43.02
CCCOC1=NC=CC=C1CNC(=O)C[N@H+]1CCCC(C(=O)[O-])C1	REAL300004679626	1	49	0.0	-49.21	386.63	5.93	-43.28
CCCCOC1=NC=CC=C1CNC(=O)C[N@@H+]1CCCC(C(=O)[O-])C1	REAL300004679751	0	52	0.0	-48.88	401.39	6.67	-42.21
CCCCOC1=NC=CC=C1CNC(=O)C[N@H+]1CCCC(C(=O)[O-])C1	REAL300004679751	1	52	0.0	-48.95	407.58	6.69	-42.26
CC(C1CC[NH+](C)CC1)N(C)C(=O)C1=CC=C(C(=O)[O-])C=C1	REAL300004679944	0	46	0.0	-73.15	345.68	9.82	-63.33
CC(C1CC[NH+](C)CC1)N(C)C(=O)C1=CC=CC(OCC(=O)[O-])=C1	REAL300004679945	0	50	0.0	-81.13	377.09	10.05	-71.08
CC(C1CC[NH+](C)CC1)N(C)C(=O)C1=CC=CC(C(=O)[O-])=C1	REAL300004679946	0	46	0.0	-81.64	343.52	9.85	-71.79
CC(C1CC[NH+](C)CC1)N(C)C(=O)C1=CC=C(C(=O)[O-])S1	REAL300004679947	0	43	0.0	-71.44	336.77	8.74	-62.70
CC(C1CC[NH+](C)CC1)N(C)C(=O)C1=CC=CC(C(=O)[O-])=N1	REAL300004679948	0	45	0.0	-64.13	342.70	8.92	-55.21
CC(SC1=CC=CC=C1C(=O)N(C)C(C)C1CC[NH+](C)CC1)C(=O)[O-]	REAL300004679949	0	53	0.0	-77.28	396.48	11.60	-65.68
CCOC1=CC(C(=O)N(C)C(C)C2CC[NH+](C)CC2)=CC=C1OCC(=O)[O-]	REAL300004679950	0	57	0.0	-80.32	427.64	10.72	-69.60
CC(C1CC[NH+](C)CC1)N(C)C(=O)CCC1=CC=C(C(=O)[O-])C=C1	REAL300004679951	0	52	0.0	-78.29	392.48	11.71	-66.58
CC(C1CC[NH+](C)CC1)N(C)C(=O)C1=CC=NC(C(=O)[O-])=C1	REAL300004679952	0	45	0.0	-91.50	332.75	7.28	-84.22
CC(C1CC[NH+](C)CC1)N(C)C(=O)C=CC1=CC=C(C(=O)[O-])C=C1	REAL300004679953	0	50	0.0	-78.14	381.34	11.25	-66.89
CC(C1CC[NH+](C)CC1)N(C)C(=O)CNS(=O)(=O)C1=CC=C(C(=O)[O-])C=C1	REAL300004679954	0	54	0.0	-77.84	425.14	6.56	-71.28
CC(C1CC[NH+](C)CC1)N(C)C(=O)C1=CC(C(=O)[O-])=CC([N+](=O)[O-])=C1	REAL300004679955	0	48	0.0	-61.14	371.80	10.44	-50.70
CC(C1CC[NH+](C)CC1)N(C)C(=O)C1=CC(C(=O)[O-])=CC([N+](=O)[O-])=C1	REAL300004679956	0	48	0.0	-61.14	371.80	10.44	-50.70
CC1=C(C(=O)[O-])C=NN1C1=CC=C(C(=O)N(C)C(C)C2CC[NH+](C)CC2)C=C1	REAL300004679957	0	56	0.0	-76.28	421.22	11.53	-64.75
CC(C1CC[NH+](C)CC1)N(C)C(=O)C1=CC(C(=O)[O-])=NN1C1=CC=CC=C1	REAL300004679958	0	53	0.0	-79.38	390.80	10.06	-69.32
CC(C1CC[NH+](C)CC1)N(C)C(=O)CCC1=CC=CC=C1C(=O)[O-]	REAL300004679959	0	52	0.0	-77.86	385.14	11.41	-66.45
CC1=CC(C(=O)N(C)C(C)C2CC[NH+](C)CC2)=CC(C)=C1OCC(=O)[O-]	REAL300004679960	0	56	0.0	-79.84	409.17	10.73	-69.11
CC(C1CC[NH+](C)CC1)N(C)C(=O)CC1=CC=CC(C(=O)[O-])=C1	REAL300004679961	0	49	0.0	-78.00	371.08	10.89	-67.11
CC(C1CC[NH+](C)CC1)N(C)C(=O)C1CCCC(C(=O)[O-])C1	REAL300004679962	0	52	0.0	-80.56	371.90	10.16	-70.40
CC(C1CC[NH+](C)CC1)N(C)C(=O)C1=CC=C(C(=O)[O-])N=C1	REAL300004679963	0	45	0.0	-75.82	341.34	8.03	-67.79
CC(C1CC[NH+](C)CC1)N(C)C(=O)C1=CC=C(C(=O)[O-])C=N1	REAL300004679964	0	45	0.0	-65.74	341.92	8.96	-56.78
CC(C1CC[NH+](C)CC1)N(C)C(=O)C1=CC=C(C(=O)[O-])C=C1F	REAL300004679965	0	46	0.0	-74.57	352.37	9.82	-64.75
CC(C1CC[NH+](C)CC1)N(C)C(=O)C1=CN=C(C(=O)[O-])C=N1	REAL300004679966	0	44	0.0	-68.91	337.55	7.07	-61.84
CC(C1CC[NH+](C)CC1)N(C)C(=O)[C@H]1CC[C@H](C(=O)[O-])CC1	REAL300004679967	0	52	0.0	-72.47	367.51	10.08	-62.39
CC(C1CC[NH+](C)CC1)N(C)C(=O)C1CCC(C(=O)[O-])CC1	REAL300004679968	0	52	0.0	-79.46	351.48	9.18	-70.28
CC(C1CC[NH+](C)CC1)N(C)C(=O)CC1=CC=C(C(=O)[O-])C=C1	REAL300004679969	0	49	0.0	-83.46	372.28	10.87	-72.59
CC(C1CC[NH+](C)CC1)N(C)C(=O)CN1C=C(C(=O)[O-])N=N1	REAL300004679970	0	45	0.0	-85.71	348.75	6.85	-78.86
CC1=NC(C(=O)N(C)C(C)C2CC[NH+](C)CC2)=CC=C1C(=O)[O-]	REAL300004679971	0	48	0.0	-65.93	358.54	9.44	-56.49
CC(C1CC[NH+](C)CC1)N(C)C(=O)C1=CC(Br)=CC(C(=O)[O-])=C1	REAL300004679972	0	46	0.0	-78.78	364.92	10.39	-68.39
CC(C1CC[NH+](C)CC1)N(C)C(=O)C1=CC=C(C(=O)[O-])C=C1	REAL300004679973	0	46	0.0	-73.15	345.68	9.82	-63.33
CC(C1CC[NH+](C)CC1)N(C)C(=O)C1=CC=CC(CC(=O)[O-])=C1	REAL300004679974	0	49	0.0	-79.07	368.19	10.54	-68.53
CC(C1CC[NH+](C)CC1)N(C)C(=O)C1=CC=CC=C1C1=CC=CC=C1C(=O)[O-]	REAL300004679975	0	56	0.0	-82.13	415.24	13.94	-68.19
CC(C1CC[NH+](C)CC1)N(C)C(=O)C1=C(CC(=O)[O-])OC=C1	REAL300004679976	0	46	0.0	-78.50	348.24	8.69	-69.81
CC1=COC(CC(=O)[O-])=C1C(=O)N(C)C(C)C1CC[NH+](C)CC1	REAL300004679977	0	49	0.0	-81.90	375.00	9.70	-72.20
CC(C1CC[NH+](C)CC1)N(C)C(=O)C1=CC(C(=O)[O-])=CC=N1	REAL300004679978	0	45	0.0	-73.04	342.12	8.98	-64.06
CC(C1CC[NH+](C)CC1)N(C)C(=O)CC1CCC(C(=O)[O-])CC1	REAL300004679979	0	55	0.0	-78.22	392.43	11.14	-67.08
CC(C1CC[NH+](C)CC1)N(C)C(=O)C12CCC(C(=O)[O-])(CC1)C2	REAL300004679980	0	53	0.0	-81.93	373.26	10.26	-71.67
CC(C1CC[NH+](C)CC1)N(C)C(=O)C12CCC(C(=O)[O-])(CC1)CC2	REAL300004679981	0	56	0.0	-76.83	369.76	9.57	-67.26
CC(C1CC[NH+](C)CC1)N(C)C(=O)C1=CC=NC2=C(C(=O)[O-])C=NN21	REAL300004679982	0	48	0.0	-77.11	368.31	9.47	-67.64
CC(C1CC[NH+](C)CC1)N(C)C(=O)C1=C(CC(=O)[O-])C2=CC=CC=C2N1	REAL300004679983	0	53	0.0	-70.50	400.32	10.39	-60.11
CC(C1CC[NH+](C)CC1)N(C)C(=O)CC1CCCC2=CC=C(C(=O)[O-])C=C21	REAL300004679984	0	59	0.0	-70.17	420.13	12.76	-57.41
CC1=C(C(=O)N(C)C(C)C2CC[NH+](C)CC2)C=C(C(=O)[O-])O1	REAL300004679985	0	46	0.0	-68.35	345.63	9.01	-59.34
CC1=C(C(=O)[O-])OC(C(=O)N(C)C(C)C2CC[NH+](C)CC2)=C1	REAL300004679986	0	46	0.0	-65.99	349.41	9.08	-56.91
CC(C1CC[NH+](C)CC1)N(C)C(=O)CN1C=C(C(=O)[O-])C=N1	REAL300004679987	0	46	0.0	-81.59	353.67	8.34	-73.25
CC(C1CC[NH+](C)CC1)N(C)C(=O)C1=CC=C(C=CC(=O)[O-])O1	REAL300004679988	0	47	0.0	-67.76	364.21	9.73	-58.03
CC(C1CC[NH+](C)CC1)N(C)C(=O)C1(C(=O)[O-])CC2(CCC2)C1	REAL300004679989	0	53	0.0	-73.15	377.64	10.36	-62.79
CC(C1CC[NH+](C)CC1)N(C)C(=O)C1=CC=C(OCC(=O)[O-])C=C1	REAL300004679990	0	50	0.0	-72.89	376.68	10.10	-62.79
CC(C1CC[NH+](C)CC1)N(C)C(=O)C1CC(C(=O)[O-])=NN1C1=CC=CC=C1	REAL300004679991	0	55	0.0	-89.62	413.56	10.64	-78.98
CC(C1CC[NH+](C)CC1)N(C)C(=O)CCSCC(=O)[O-]	REAL300004679992	0	46	0.0	-70.88	357.45	9.39	-61.49
CC(C1CC[NH+](C)CC1)N(C)C(=O)C1=CC=C(C(=O)[O-])C=N1	REAL300004679993	0	45	0.0	-65.74	341.92	8.96	-56.78
CC(C1CC[NH+](C)CC1)N(C)C(=O)C1=CC(C(=O)[O-])=NN1C	REAL300004679994	0	46	0.0	-74.84	337.58	7.13	-67.71
CC(C1CC[NH+](C)CC1)N(C)C(=O)[C@H]1C[C@@H](C)[C@H](C(=O)[O-])O1	REAL300004679995	0	50	0.0	-83.30	366.35	9.54	-73.76
CC(C1CC[NH+](C)CC1)N(C)C(=O)C1=CC=C(CC(=O)[O-])C=C1	REAL300004679996	0	49	0.0	-73.23	367.82	10.59	-62.64
CC(C1CC[NH+](C)CC1)N(C)C(=O)C1=CC=C(C=CC(=O)[O-])C=C1	REAL300004679997	0	50	0.0	-75.21	377.78	11.12	-64.09
CC(C1CC[NH+](C)CC1)N(C)C(=O)C=CC1=CC(C(=O)[O-])=CO1	REAL300004679998	0	47	0.0	-74.37	365.82	9.61	-64.76
CC(C1CC[NH+](C)CC1)N(C)C(=O)C1=CC=CC=C1CCC(=O)[O-]	REAL300004679999	0	52	0.0	-82.00	384.81	11.22	-70.78
CC(C1CC[NH+](C)CC1)N(C)C(=O)COCC1=C(C(=O)[O-])N=CO1	REAL300004680000	0	49	0.0	-80.49	379.70	5.99	-74.50
CC(C1CC[NH+](C)CC1)N(C)C(=O)C=CC1=CC=C(C(=O)[O-])O1	REAL300004680001	0	47	0.0	-71.29	367.39	9.99	-61.30
CC1=CC=C(C(=O)N(C)C(C)C2CC[NH+](C)CC2)C=C1C(=O)[O-]	REAL300004680002	0	49	0.0	-86.93	360.92	9.88	-77.05
CC(C1CC[NH+](C)CC1)N(C)C(=O)C1=CN=CC(C(=O)[O-])=C1	REAL300004680003	0	45	0.0	-72.79	339.57	7.92	-64.87
CC1=NC=C(C(=O)[O-])C=C1C(=O)N(C)C(C)C1CC[NH+](C)CC1	REAL300004680004	0	48	0.0	-63.20	359.71	8.55	-54.65
CC(C1CC[NH+](C)CC1)N(C)C(=O)CN1C=CC(C(=O)[O-])=N1	REAL300004680005	0	46	0.0	-88.24	353.69	8.32	-79.92
CC(C1CC[NH+](C)CC1)N(C)C(=O)CCCN1C=CC(C(=O)[O-])=N1	REAL300004680006	0	52	0.0	-94.38	396.61	9.77	-84.61
CC(C1CC[NH+](C)CC1)N(C)C(=O)[C@H]1CC[C@@H](CCC(=O)[O-])O1	REAL300004680007	0	53	0.0	-81.78	386.62	10.00	-71.78
CC(C1CC[NH+](C)CC1)N(C)C(=O)CC[C@@H]1C[C@H](C(=O)[O-])CO1	REAL300004680008	0	53	0.0	-75.56	390.42	8.99	-66.57
CC1=C(C(=O)N(C)C(C)C2CC[NH+](C)CC2)OC(C(=O)[O-])=C1	REAL300004680009	0	46	0.0	-67.16	342.59	9.03	-58.13
CC(C1CC[NH+](C)CC1)N(C)C(=O)[C@@H]1C2C=CC(CC2)[C@@H]1C(=O)[O-]	REAL300004680010	0	54	0.0	-63.24	366.35	11.49	-51.75
CC(C1CC[NH+](C)CC1)N(C)C(=O)[C@H]1CCCC[C@H]1C(=O)[O-]	REAL300004680011	0	52	0.0	-69.54	356.49	10.75	-58.79
CC(C1CC[NH+](C)CC1)N(C)C(=O)C1(C(=O)[O-])CC1C1=CC=CC=C1	REAL300004680013	0	53	0.0	-61.44	388.67	11.60	-49.84
CC(C1CC[NH+](C)CC1)N(C)C(=O)C1=C(CC(=O)[O-])C2=CC=CC=C2N1	REAL300004680014	0	53	0.0	-70.50	400.32	10.39	-60.11
CC(C1CC[NH+](C)CC1)N(C)C(=O)CN1C=C(C(=O)[O-])C2=CC=CC=C21	REAL300004680015	0	53	0.0	-95.94	404.94	12.31	-83.63
CC(C1CC[NH+](C)CC1)N(C)C(=O)C1CC2(CC2C(=O)[O-])C1	REAL300004680016	0	50	0.0	-72.89	369.28	10.56	-62.33
CC(C)[C@@]1(C(=O)[O-])C[C@@H]1C(=O)N(C)C(C)C1CC[NH+](C)CC1	REAL300004680017	0	52	0.0	-76.61	377.27	11.02	-65.59
CC1=CC=C(C(=O)[O-])C=C1C(=O)N(C)C(C)C1CC[NH+](C)CC1	REAL300004680018	0	49	0.0	-65.55	364.70	10.34	-55.21
CC(C1CC[NH+](C)CC1)N(C)C(=O)C1=C(C(=O)[O-])SC=C1	REAL300004680019	0	43	0.0	-83.60	335.73	9.62	-73.98
CC1=C(C(=O)[O-])C=NC=C1C(=O)N(C)C(C)C1CC[NH+](C)CC1	REAL300004680020	0	48	0.0	-74.40	354.73	8.46	-65.94
CC1=CC(C(=O)[O-])=CC=C1C(=O)N(C)C(C)C1CC[NH+](C)CC1	REAL300004680021	0	49	0.0	-75.17	365.11	10.36	-64.81
CC(C1CC[NH+](C)CC1)N(C)C(=O)C1=CC=C(C(=O)[O-])C=C1Cl	REAL300004680022	0	46	0.0	-73.27	360.96	10.24	-63.03
CC(C1CC[NH+](C)CC1)N(C)C(=O)C1CC2(CC(C(=O)[O-])C2)C1	REAL300004680023	0	53	0.0	-75.81	386.17	11.01	-64.80
COC1=CC(C(=O)[O-])=NC(C(=O)N(C)C(C)C2CC[NH+](C)CC2)=C1	REAL300004680024	0	49	0.0	-63.82	366.02	8.08	-55.74
CC(C1CC[NH+](C)CC1)N(C)C(=O)C1=CC=C(C(=O)[O-])N1C	REAL300004680025	0	47	0.0	-75.36	345.21	9.08	-66.28
CC(C1CC[NH+](C)CC1)N(C)C(=O)C1=CC=C(CCC(=O)[O-])C=C1	REAL300004680026	0	52	0.0	-72.86	389.22	11.39	-61.47
CC1=NNC(C(=O)N(C)C(C)C2CC[NH+](C)CC2)=C1C(=O)[O-]	REAL300004680027	0	46	0.0	-71.44	348.21	6.80	-64.64
CC1=C(C(=O)[O-])C(C(=O)N(C)C(C)C2CC[NH+](C)CC2)=NN1	REAL300004680027	1	46	0.0	-79.03	342.86	8.40	-70.63
CC(C1CC[NH+](C)CC1)N(C)C(=O)C1CC2(C1)C(C(=O)[O-])C2(F)F	REAL300004680028	0	50	0.0	-70.80	381.25	10.66	-60.14
CC(C1CC[NH+](C)CC1)N(C)C(=O)C1=CSC(C(=O)[O-])=N1	REAL300004680029	0	42	0.0	-61.98	334.22	7.79	-54.19
CC1=C(C(=O)N(C)C(C)C2CC[NH+](C)CC2)C=C(C(=O)[O-])S1	REAL300004680030	0	46	0.0	-66.03	353.55	9.67	-56.36
CC(C1CC[NH+](C)CC1)N(C)C(=O)C1=CC2=C(SC(C(=O)[O-])=C2)S1	REAL300004680031	0	46	0.0	-79.03	372.44	10.22	-68.81
COC1=CC(C(=O)[O-])=C(Cl)C(C(=O)N(C)C(C)C2CC[NH+](C)CC2)=C1	REAL300004680032	0	50	0.0	-70.41	386.68	9.63	-60.78
CC1=C(C(=O)[O-])C=CC(F)=C1C(=O)N(C)C(C)C1CC[NH+](C)CC1	REAL300004680033	0	49	0.0	-70.93	375.61	10.54	-60.39
CC(C1CC[NH+](C)CC1)N(C)C(=O)C1=CC2=C(C(=O)[O-])C=CC=C2S1	REAL300004680034	0	49	0.0	-86.58	377.62	10.86	-75.72
CC(C1CC[NH+](C)CC1)N(C)C(=O)CCC1=CC=CN=C1C(=O)[O-]	REAL300004680035	0	51	0.0	-70.92	381.18	9.65	-61.27
CC(C1CC[NH+](C)CC1)N(C)C(=O)C12CC(C(=O)[O-])(C1)CO2	REAL300004680036	0	48	0.0	-69.02	354.71	8.11	-60.91
CC(C1CC[NH+](C)CC1)N(C)C(=O)/C=C/C1=CC=C(C(=O)[O-])C=C1	REAL300004680037	0	50	0.0	-76.92	381.33	11.25	-65.67
CC(C1CC[NH+](C)CC1)N(C)C(=O)C1(C(=O)[O-])CC2(CCC2)C1	REAL300004680038	0	53	0.0	-73.15	377.64	10.36	-62.79
CC(C1CC[NH+](C)CC1)N(C)C(=O)C1=C(C(=O)[O-])C=NN1C	REAL300004680039	0	46	0.0	-80.90	353.28	7.57	-73.33
CC(C1CC[NH+](C)CC1)N(C)C(=O)C1=CC2=C(N1)C(C(=O)[O-])=CS2	REAL300004680040	0	47	0.0	-57.18	353.69	9.41	-47.77
CC(C1CC[NH+](C)CC1)N(C)C(=O)C1=CC2=C(C=C(C(=O)[O-])S2)N1	REAL300004680041	0	47	0.0	-75.46	368.22	9.47	-65.99
CC(C1CC[NH+](C)CC1)N(C)C(=O)C1=CC2=C(N1)C(C(=O)[O-])=CO2	REAL300004680042	0	47	0.0	-68.03	359.35	8.48	-59.55
CC1=C(C(=O)[O-])C=CC=C1C(=O)N(C)C(C)C1CC[NH+](C)CC1	REAL300004680043	0	49	0.0	-80.91	359.29	10.24	-70.67
CC(C1CC[NH+](C)CC1)N(C)C(=O)C=CC1=CC=C(C(=O)[O-])N=C1	REAL300004680044	0	49	0.0	-78.36	377.10	9.47	-68.89
CC(C1CC[NH+](C)CC1)N(C)C(=O)C1=CC(C(=O)[O-])=CS1	REAL300004680045	0	43	0.0	-82.27	335.33	8.57	-73.70
CC(C1CC[NH+](C)CC1)N(C)C(=O)[C@@H]1[C@H]2CC[C@H](O2)[C@@H]1C(=O)[O-]	REAL300004680046	0	51	0.0	-63.82	358.61	9.05	-54.77
CC(C1CC[NH+](C)CC1)N(C)C(=O)C1=CC=CC2=C(C(=O)[O-])C=CC=C12	REAL300004680047	0	52	0.0	-79.87	384.70	11.84	-68.03
CC(C)[C@]1(C(=O)N(C)C(C)C2CC[NH+](C)CC2)C[C@H]1C(=O)[O-]	REAL300004680048	0	52	0.0	-82.27	368.20	10.45	-71.82
CC1=CC(C(=O)[O-])=CC=C1CC(=O)N(C)C(C)C1CC[NH+](C)CC1	REAL300004680049	0	52	0.0	-84.19	389.00	11.35	-72.84
CC(C1CC[NH+](C)CC1)N(C)C(=O)CC1=CC(C(=O)[O-])=CS1	REAL300004680050	0	46	0.0	-78.42	363.15	10.04	-68.38
CC(C1CC[NH+](C)CC1)N(C)C(=O)CC1=CC=C(C(=O)[O-])C(F)=C1	REAL300004680051	0	49	0.0	-86.11	375.62	10.91	-75.20
CC(C1CC[NH+](C)CC1)N(C)C(=O)C1=C2CCCCC2=C(C(=O)[O-])S1	REAL300004680052	0	53	0.0	-72.25	391.33	11.10	-61.15
CC(C1CC[NH+](C)CC1)N(C)C(=O)C12CCC(C(=O)[O-])(CC1)CC2	REAL300004680053	0	56	0.0	-76.83	369.76	9.57	-67.26
CC1C[NH+](CC2CCCN2C(=O)C2=CC=C(C(=O)[O-])C=C2)CC(C)O1	REAL300004680054	1	51	0.0	-70.05	363.77	8.44	-61.61
CC1C[NH+](CC2CCCN2C(=O)C2=CC=CC(OCC(=O)[O-])=C2)CC(C)O1	REAL300004680055	1	55	0.0	-87.28	397.57	8.85	-78.43
CC1C[NH+](CC2CCCN2C(=O)C2=CC=CC(C(=O)[O-])=C2)CC(C)O1	REAL300004680056	1	51	0.0	-88.29	366.50	8.57	-79.72
CC1C[NH+](CC2CCCN2C(=O)C2=CC=C(C(=O)[O-])S2)CC(C)O1	REAL300004680057	1	48	0.0	-62.66	365.49	8.50	-54.16
CC1C[NH+](CC2CCCN2C(=O)C2=CC=CC(C(=O)[O-])=N2)CC(C)O1	REAL300004680058	1	50	0.0	-63.18	376.57	8.20	-54.98
CC1C[NH+](CC2CCCN2C(=O)CCC2=CC=C(C(=O)[O-])C=C2)CC(C)O1	REAL300004680059	0	57	0.0	-76.26	427.63	10.95	-65.31
CC1C[NH+](CC2CCCN2C(=O)C2=CC=NC(C(=O)[O-])=C2)CC(C)O1	REAL300004680060	1	50	0.0	-72.32	369.14	7.65	-64.67
CC1C[NH+](CC2CCCN2C(=O)C=CC2=CC=C(C(=O)[O-])C=C2)CC(C)O1	REAL300004680061	0	55	0.0	-75.14	415.26	10.61	-64.53
CC1C[NH+](CC2CCCN2C(=O)C2=CC(C(=O)[O-])=CC([N+](=O)[O-])=C2)CC(C)O1	REAL300004680062	1	53	0.0	-63.52	401.22	10.08	-53.44
CC1C[NH+](CC2CCCN2C(=O)C2=CC(C(=O)[O-])=CC([N+](=O)[O-])=C2)CC(C)O1	REAL300004680063	1	53	0.0	-63.52	401.22	10.08	-53.44
CC1C[NH+](CC2CCCN2C(=O)C2=CC=C(C(=O)[O-])O2)CC(C)O1	REAL300004680064	1	48	0.0	-64.33	364.09	7.89	-56.44
CC1C[NH+](CC2CCCN2C(=O)CCC2=CC=CC=C2C(=O)[O-])CC(C)O1	REAL300004680065	0	57	0.0	-69.82	418.92	10.69	-59.13
CC1C[NH+](CC2CCCN2C(=O)CC2=CC=CC(C(=O)[O-])=C2)CC(C)O1	REAL300004680066	0	54	0.0	-74.60	405.32	10.13	-64.47
CC1C[NH+](CC2CCCN2C(=O)C2CCCC(C(=O)[O-])C2)CC(C)O1	REAL300004680067	1	57	0.0	-73.57	395.64	9.28	-64.29
CC1C[NH+](CC2CCCN2C(=O)C2=CC=C(C(=O)[O-])N=C2)CC(C)O1	REAL300004680068	1	50	0.0	-63.39	362.32	6.67	-56.72
CC1C[NH+](CC2CCCN2C(=O)C2=CC=C(C(=O)[O-])C=N2)CC(C)O1	REAL300004680069	1	50	0.0	-64.05	374.71	8.24	-55.81
CC1C[NH+](CC2CCCN2C(=O)CC(C)(C)CC(=O)[O-])CC(C)O1	REAL300004680070	0	56	0.0	-67.75	390.91	8.89	-58.86
CC1C[NH+](CC2CCCN2C(=O)C2=CC=C(C(=O)[O-])C=C2F)CC(C)O1	REAL300004680071	1	51	0.0	-69.93	371.03	8.65	-61.28
CC1C[NH+](CC2CCCN2C(=O)C2=CN=C(C(=O)[O-])C=N2)CC(C)O1	REAL300004680072	1	49	0.0	-66.81	371.44	6.34	-60.47
CC1C[NH+](CC2CCCN2C(=O)[C@H]2CC[C@H](C(=O)[O-])CC2)CC(C)O1	REAL300004680073	1	57	0.0	-69.57	408.78	9.33	-60.24
CC1C[NH+](CC2CCCN2C(=O)C2CCC(C(=O)[O-])CC2)CC(C)O1	REAL300004680074	1	57	0.0	-63.57	395.48	9.21	-54.36
CC1C[NH+](CC2CCCN2C(=O)CC2=CC=C(C(=O)[O-])C=C2)CC(C)O1	REAL300004680075	0	54	0.0	-76.39	401.59	9.96	-66.43
CC1C[NH+](CC2CCCN2C(=O)CN2C=C(C(=O)[O-])N=N2)CC(C)O1	REAL300004680076	1	50	0.0	-79.15	382.92	6.12	-73.03
CC1=NC(C(=O)N2CCCC2C[NH+]2CC(C)OC(C)C2)=CC=C1C(=O)[O-]	REAL300004680077	1	53	0.0	-64.36	391.94	8.65	-55.71
CC1C[NH+](CC2CCCN2C(=O)C2=CC=C(C(=O)[O-])C=C2)CC(C)O1	REAL300004680078	1	51	0.0	-70.05	363.77	8.44	-61.61
CC1C[NH+](CC2CCCN2C(=O)[C@H]2CC[C@@H](C(=O)[O-])C2)CC(C)O1	REAL300004680079	1	54	0.0	-70.17	381.55	8.66	-61.51
CC1C[NH+](CC2CCCN2C(=O)C2=CC=CC(CC(=O)[O-])=C2)CC(C)O1	REAL300004680080	1	54	0.0	-80.37	386.25	9.23	-71.14
CC1C[NH+](CC2CCCN2C(=O)C2=C(CC(=O)[O-])OC=C2)CC(C)O1	REAL300004680081	1	51	0.0	-68.71	373.10	7.79	-60.92
CC1=COC(CC(=O)[O-])=C1C(=O)N1CCCC1C[NH+]1CC(C)OC(C)C1	REAL300004680082	1	54	0.0	-55.81	408.77	8.96	-46.85
CC1C[NH+](CC2CCCN2C(=O)C2=CC(C(=O)[O-])=CC=N2)CC(C)O1	REAL300004680083	1	50	0.0	-68.55	376.07	8.22	-60.33
CC1C[NH+](CC2CCCN2C(=O)CC2CCC(C(=O)[O-])CC2)CC(C)O1	REAL300004680084	0	60	0.0	-74.17	426.43	10.41	-63.76
CC1C[NH+](CC2CCCN2C(=O)CC(C)(C)CC(=O)[O-])CC(C)O1	REAL300004680085	0	56	0.0	-67.75	390.91	8.89	-58.86
CC1C[NH+](CC2CCCN2C(=O)CCCC(=O)[O-])CC(C)O1	REAL300004680086	0	50	0.0	-69.63	368.37	8.06	-61.57
CC(CC(=O)[O-])CC(=O)N1CCCC1C[NH+]1CC(C)OC(C)C1	REAL300004680087	0	53	0.0	-69.38	381.72	8.52	-60.86
CC1C[NH+](CC2CCCN2C(=O)C2=CC=NC3=C(C(=O)[O-])C=NN32)CC(C)O1	REAL300004680088	1	53	0.0	-79.43	397.30	8.79	-70.64
CC1C[NH+](CC2CCCN2C(=O)C2=C(CC(=O)[O-])C3=CC=CC=C3N2)CC(C)O1	REAL300004680089	1	58	0.0	-74.60	424.76	10.04	-64.56
CC1C[NH+](CC2CCCN2C(=O)C2=NOC(C(=O)[O-])=C2)CC(C)O1	REAL300004680090	1	47	0.0	-62.39	359.67	7.23	-55.16
CC1=C(C(=O)N2CCCC2C[NH+]2CC(C)OC(C)C2)C=C(C(=O)[O-])O1	REAL300004680091	1	51	0.0	-67.55	378.78	8.28	-59.27
CC1=C(C(=O)[O-])OC(C(=O)N2CCCC2C[NH+]2CC(C)OC(C)C2)=C1	REAL300004680092	1	51	0.0	-64.77	382.00	8.48	-56.29
CC1C[NH+](CC2CCCN2C(=O)CN2C=C(C(=O)[O-])C=N2)CC(C)O1	REAL300004680093	1	51	0.0	-75.92	388.42	7.60	-68.32
CC1C[NH+](CC2CCCN2C(=O)C2=CC=C(C=CC(=O)[O-])O2)CC(C)O1	REAL300004680094	1	52	0.0	-67.21	397.20	9.10	-58.11
CC1C[NH+](CC2CCCN2C(=O)C2=CC=C(OCC(=O)[O-])C=C2)CC(C)O1	REAL300004680095	1	55	0.0	-74.59	395.57	8.76	-65.83
CC1C[NH+](CC2CCCN2C(=O)CCSCC(=O)[O-])CC(C)O1	REAL300004680096	0	51	0.0	-68.04	391.40	8.64	-59.40
CC1C[NH+](CC2CCCN2C(=O)C2=CC=C(C(=O)[O-])C=N2)CC(C)O1	REAL300004680097	1	50	0.0	-64.05	374.71	8.24	-55.81
CC1C[NH+](CC2CCCN2C(=O)COCC(=O)[O-])CC(C)O1	REAL300004680098	1	48	0.0	-71.76	360.37	7.30	-64.46
CC1C[NH+](CC2CCCN2C(=O)C2=CC(C(=O)[O-])=NN2C)CC(C)O1	REAL300004680099	1	51	0.0	-74.31	365.35	7.57	-66.74
C[C@@H]1C[C@H](C(=O)N2CCCC2C[NH+]2CC(C)OC(C)C2)O[C@H]1C(=O)[O-]	REAL300004680100	1	55	0.0	-74.37	406.10	8.86	-65.51
CC1C[NH+](CC2CCCN2C(=O)C2=CC=C(CC(=O)[O-])C=C2)CC(C)O1	REAL300004680101	1	54	0.0	-72.39	386.76	9.24	-63.15
CC1C[NH+](CC2CCCN2C(=O)C2=CC=C(C=CC(=O)[O-])C=C2)CC(C)O1	REAL300004680102	1	55	0.0	-80.27	396.66	9.77	-70.50
CC1C[NH+](CC2CCCN2C(=O)C=CC2=CC(C(=O)[O-])=CO2)CC(C)O1	REAL300004680103	0	52	0.0	-71.25	399.72	8.88	-62.37
CC1C[NH+](CC2CCCN2C(=O)COCC2=C(C(=O)[O-])N=CO2)CC(C)O1	REAL300004680104	1	54	0.0	-75.19	414.20	5.19	-70.00
CC1C[NH+](CC2CCCN2C(=O)C=CC2=CC=C(C(=O)[O-])O2)CC(C)O1	REAL300004680105	0	52	0.0	-69.59	401.35	9.23	-60.36
CC1C[NH+](CC2CCCN2C(=O)[C@H]2CC[C@@H](C(=O)[O-])C2)CC(C)O1	REAL300004680106	1	54	0.0	-70.17	381.55	8.66	-61.51
CC1=CC=C(C(=O)N2CCCC2C[NH+]2CC(C)OC(C)C2)C=C1C(=O)[O-]	REAL300004680107	1	54	0.0	-87.41	381.86	9.11	-78.30
CC1C[NH+](CC2CCCN2C(=O)C2=CN=CC(C(=O)[O-])=C2)CC(C)O1	REAL300004680108	1	50	0.0	-76.71	361.31	6.86	-69.85
CC1=NC=C(C(=O)[O-])C=C1C(=O)N1CCCC1C[NH+]1CC(C)OC(C)C1	REAL300004680109	1	53	0.0	-65.84	389.63	7.68	-58.16
CC1C[NH+](CC2CCCN2C(=O)CN2C=CC(C(=O)[O-])=N2)CC(C)O1	REAL300004680110	1	51	0.0	-86.85	387.73	7.62	-79.23
CC1C[NH+](CC2CCCN2C(=O)CCCN2C=CC(C(=O)[O-])=N2)CC(C)O1	REAL300004680111	0	57	0.0	-82.37	426.59	8.82	-73.55
CC1C[NH+](CC2CCCN2C(=O)[C@H]2CC[C@H]2C(=O)[O-])CC(C)O1	REAL300004680112	1	51	0.0	-57.00	363.55	7.99	-49.01
CC1C[NH+](CC2CCCN2C(=O)[C@H]2CC[C@@H](CCC(=O)[O-])O2)CC(C)O1	REAL300004680113	1	58	0.0	-72.68	418.17	9.03	-63.65
CC1C[NH+](CC2CCCN2C(=O)CC[C@@H]2C[C@H](C(=O)[O-])CO2)CC(C)O1	REAL300004680114	0	58	0.0	-69.47	430.18	8.33	-61.14
CC1C[NH+](CC2CCCN2C(=O)[C@H]2CC[C@H]2C(=O)[O-])CC(C)O1	REAL300004680115	1	51	0.0	-57.00	363.55	7.99	-49.01
CC1C[NH+](CC2CCCN2C(=O)[C@H]2C[C@H]2C(=O)[O-])CC(C)O1	REAL300004680116	1	48	0.0	-65.32	361.56	7.84	-57.48
CC1=C(C(=O)N2CCCC2C[NH+]2CC(C)OC(C)C2)OC(C(=O)[O-])=C1	REAL300004680117	1	51	0.0	-64.78	377.45	8.29	-56.49
CC1C[NH+](CC2CCCN2C(=O)[C@@H]2C3C=CC(CC3)[C@@H]2C(=O)[O-])CC(C)O1	REAL300004680118	1	59	0.0	-63.21	410.08	10.77	-52.44
CCC(C(=O)[O-])C(=O)N1CCCC1C[NH+]1CC(C)OC(C)C1	REAL300004680119	1	50	0.0	-57.56	357.01	7.53	-50.03
CC(C)C(C(=O)[O-])C(=O)N1CCCC1C[NH+]1CC(C)OC(C)C1	REAL300004680120	1	53	0.0	-61.93	377.84	8.08	-53.85
CC1C[NH+](CC2CCCN2C(=O)[C@H]2CCCC[C@H]2C(=O)[O-])CC(C)O1	REAL300004680121	1	57	0.0	-59.09	393.59	9.69	-49.40
CC1CN(CC2CCCN2C(=O)C[N@@H+]2CCCC(C(=O)[O-])C2)CC(C)O1	REAL300004680122	0	59	0.0	-49.68	416.80	7.03	-42.65
CC1CN(CC2CCCN2C(=O)C[N@H+]2CCCC(C(=O)[O-])C2)CC(C)O1	REAL300004680122	1	59	0.0	-48.99	420.44	6.91	-42.08
CC1C[NH+](CC2CCCN2C(=O)[C@@H]2C[C@H]2C(=O)[O-])CC(C)O1	REAL300004680123	1	48	0.0	-67.80	356.37	7.96	-59.84
CC1C[NH+](CC2CCCN2C(=O)C2=C(CC(=O)[O-])C3=CC=CC=C3N2)CC(C)O1	REAL300004680124	1	58	0.0	-74.60	424.76	10.04	-64.56
CC1C[NH+](CC2CCCN2C(=O)CN2C=C(C(=O)[O-])C3=CC=CC=C32)CC(C)O1	REAL300004680125	1	58	0.0	-87.49	438.65	11.58	-75.91
CC1C[NH+](CC2CCCN2C(=O)C2CC3(CC3C(=O)[O-])C2)CC(C)O1	REAL300004680126	1	55	0.0	-65.17	402.52	9.81	-55.36
CC1C[NH+](CC2CCCN2C(=O)[C@H]2C[C@@H](C(=O)[O-])C2)CC(C)O1	REAL300004680127	1	51	0.0	-68.82	374.88	8.18	-60.64
CC(C)[C@@]1(C(=O)[O-])C[C@@H]1C(=O)N1CCCC1C[NH+]1CC(C)OC(C)C1	REAL300004680128	1	57	0.0	-60.32	408.52	9.46	-50.86
CC1=CC=C(C(=O)[O-])C=C1C(=O)N1CCCC1C[NH+]1CC(C)OC(C)C1	REAL300004680129	1	54	0.0	-65.09	395.98	9.67	-55.42
CC1C[NH+](CC2CCCN2C(=O)C2CC(C)(C(=O)[O-])C2)CC(C)O1	REAL300004680130	1	54	0.0	-66.36	390.36	8.84	-57.52
CC1C[NH+](CC2CCCN2C(=O)C2=CC(C(=O)[O-])=NN2)CC(C)O1	REAL300004680131	1	48	0.0	-75.30	355.80	5.64	-69.66
CC1=C(C(=O)[O-])C=NC=C1C(=O)N1CCCC1C[NH+]1CC(C)OC(C)C1	REAL300004680132	1	53	0.0	-71.18	386.59	7.75	-63.43
CCCC(C(=O)[O-])C(=O)N1CCCC1C[NH+]1CC(C)OC(C)C1	REAL300004680133	1	53	0.0	-53.20	375.55	8.17	-45.03
CC1=CC(C(=O)[O-])=CC=C1C(=O)N1CCCC1C[NH+]1CC(C)OC(C)C1	REAL300004680134	1	54	0.0	-73.02	395.96	9.68	-63.34
CC1C[NH+](CC2CCCN2C(=O)C2=CC=C(C(=O)[O-])C=C2Cl)CC(C)O1	REAL300004680135	1	51	0.0	-67.65	378.99	9.08	-58.57
CC1C[NH+](CC2CCCN2C(=O)C2CC3(CC(C(=O)[O-])C3)C2)CC(C)O1	REAL300004680136	1	58	0.0	-72.63	428.06	10.37	-62.26
COC1=CC(C(=O)[O-])=NC(C(=O)N2CCCC2C[NH+]2CC(C)OC(C)C2)=C1	REAL300004680137	1	54	0.0	-61.09	406.30	7.51	-53.58
CC1C[NH+](CC2CCCN2C(=O)C2=CC=C(C(=O)[O-])N2C)CC(C)O1	REAL300004680138	1	52	0.0	-71.02	373.98	8.07	-62.95
CC1C[NH+](CC2CCCN2C(=O)C2=CC=C(CCC(=O)[O-])C=C2)CC(C)O1	REAL300004680139	1	57	0.0	-75.04	408.16	10.05	-64.99
CC1C[NH+](CC2CCCN2C(=O)CC2(CC(=O)[O-])CC2)CC(C)O1	REAL300004680140	0	54	0.0	-64.30	388.80	8.93	-55.37
CC1C[NH+](CC2CCCN2C(=O)C2CC3(C2)C(C(=O)[O-])C3(F)F)CC(C)O1	REAL300004680141	1	55	0.0	-62.72	415.33	9.93	-52.79
CC1C[NH+](CC2CCCN2C(=O)C2=CSC(C(=O)[O-])=N2)CC(C)O1	REAL300004680142	1	47	0.0	-60.54	367.13	7.09	-53.45
COC(C(=O)[O-])C(=O)N1CCCC1C[NH+]1CC(C)OC(C)C1	REAL300004680143	1	48	0.0	-54.58	346.42	6.52	-48.06
CC1C[NH+](CC2CCCN2C(=O)[C@@]2(C)C[C@H]2C(=O)[O-])CC(C)O1	REAL300004680144	1	51	0.0	-59.69	367.89	8.19	-51.50
CC1=C(C(=O)N2CCCC2C[NH+]2CC(C)OC(C)C2)C=C(C(=O)[O-])S1	REAL300004680145	1	51	0.0	-64.56	382.42	8.63	-55.93
CC1C[NH+](CC2CCCN2C(=O)CCC2=CC=CN=C2C(=O)[O-])CC(C)O1	REAL300004680146	0	56	0.0	-65.21	414.67	8.92	-56.29
CC1C[NH+](CC2CCCN2C(=O)/C=C/C2=CC=C(C(=O)[O-])C=C2)CC(C)O1	REAL300004680147	0	55	0.0	-75.05	415.25	10.67	-64.38
CC1C[NH+](CC2CCCN2C(=O)C2=CC3=C(N2)C(C(=O)[O-])=CS3)CC(C)O1	REAL300004680148	1	52	0.0	-60.35	387.05	8.81	-51.54
CC1C[NH+](CC2CCCN2C(=O)C2=CC3=C(C=C(C(=O)[O-])S3)N2)CC(C)O1	REAL300004680149	1	52	0.0	-73.87	398.00	8.46	-65.41
CC1C[NH+](CC2CCCN2C(=O)C2=CC3=C(N2)C(C(=O)[O-])=CO3)CC(C)O1	REAL300004680150	1	52	0.0	-67.07	389.17	7.48	-59.59
CC1=C(C(=O)[O-])C=CC=C1C(=O)N1CCCC1C[NH+]1CC(C)OC(C)C1	REAL300004680151	1	54	0.0	-77.06	391.11	9.57	-67.49
CC1C[NH+](CC2CCCN2C(=O)C=CC2=CC=C(C(=O)[O-])N=C2)CC(C)O1	REAL300004680152	0	54	0.0	-71.04	395.44	9.02	-62.02
CC1C[NH+](CC2CCCN2C(=O)C2=CC(C(=O)[O-])=CS2)CC(C)O1	REAL300004680153	1	48	0.0	-76.23	365.24	7.74	-68.49
CC1C[NH+](CC2CCCN2C(=O)[C@@H]2[C@H]3CC[C@H](O3)[C@@H]2C(=O)[O-])CC(C)O1	REAL300004680154	1	56	0.0	-49.24	402.47	7.25	-41.99
CC1C[NH+](CC2CCCN2C(=O)C2=CC=CC3=C(C(=O)[O-])C=CC=C23)CC(C)O1	REAL300004680155	1	57	0.0	-77.30	412.76	10.86	-66.44
CC(C)[C@]1(C(=O)N2CCCC2C[NH+]2CC(C)OC(C)C2)C[C@H]1C(=O)[O-]	REAL300004680156	1	57	0.0	-52.67	411.29	9.22	-43.45
CC1=CC(C(=O)[O-])=CC=C1CC(=O)N1CCCC1C[NH+]1CC(C)OC(C)C1	REAL300004680157	0	57	0.0	-80.12	422.10	10.60	-69.52
CC1C[NH+](CC2CCCN2C(=O)CC2=CC(C(=O)[O-])=CS2)CC(C)O1	REAL300004680158	1	51	0.0	-73.47	397.33	9.29	-64.18
CC1C[NH+](CC2CCCN2C(=O)CC2=CC=C(C(=O)[O-])C(F)=C2)CC(C)O1	REAL300004680159	0	54	0.0	-80.91	410.33	10.19	-70.72
CC1C[NH+](CC2CCCN2C(=O)[C@H]2[C@@H](C(=O)[O-])C2(C)C)CC(C)O1	REAL300004680160	1	54	0.0	-62.36	388.16	8.99	-53.37
CCCCCCN(CCN1CCOCC1)C(=O)C[N@@H+]1CCCC(C(=O)[O-])C1	REAL300004680236	0	64	0.0	-45.27	462.22	8.54	-36.73
CCCCCCN(CCN1CCOCC1)C(=O)C[N@H+]1CCCC(C(=O)[O-])C1	REAL300004680236	1	64	0.0	-44.63	461.02	8.52	-36.11
COCCCCN(CC1=CC=CC=C1)C(=O)C[N@@H+]1CCCC(C(=O)[O-])C1	REAL300004680349	0	56	0.0	-48.24	424.81	10.78	-37.46
COCCCCN(CC1=CC=CC=C1)C(=O)C[N@H+]1CCCC(C(=O)[O-])C1	REAL300004680349	1	56	0.0	-48.23	419.36	10.81	-37.42
C[NH+](C)CCC(NC(=O)C1=CC=C(C(=O)[O-])C=C1)C(C)(C)C	REAL300004680452	0	48	0.0	-78.79	360.20	9.06	-69.73
C[NH+](C)CCC(NC(=O)C1=CC=CC(OCC(=O)[O-])=C1)C(C)(C)C	REAL300004680453	0	52	0.0	-87.38	391.28	9.35	-78.03
C[NH+](C)CCC(NC(=O)C1=CC=CC(C(=O)[O-])=C1)C(C)(C)C	REAL300004680454	0	48	0.0	-90.79	360.20	9.06	-81.73
C[NH+](C)CCC(NC(=O)C1=CC=C(C(=O)[O-])S1)C(C)(C)C	REAL300004680455	0	45	0.0	-70.33	354.45	8.22	-62.11
C[NH+](C)CCC(NC(=O)C1=CC=CC(C(=O)[O-])=N1)C(C)(C)C	REAL300004680456	0	47	0.0	-61.37	358.32	7.32	-54.05
CCOC1=CC(C(=O)NC(CC[NH+](C)C)C(C)(C)C)=CC=C1OCC(=O)[O-]	REAL300004680457	0	59	0.0	-83.96	442.26	10.01	-73.95
C[NH+](C)CCC(NC(=O)CCC1=CC=C(C(=O)[O-])C=C1)C(C)(C)C	REAL300004680458	0	54	0.0	-82.14	406.27	10.53	-71.61
C[NH+](C)CCC(NC(=O)C1=CC=NC(C(=O)[O-])=C1)C(C)(C)C	REAL300004680459	0	47	0.0	-92.88	356.28	7.28	-85.60
C[NH+](C)CCC(NC(=O)C=CC1=CC=C(C(=O)[O-])C=C1)C(C)(C)C	REAL300004680460	0	52	0.0	-82.46	394.71	10.23	-72.23
C[NH+](C)CCC(NC(=O)CNS(=O)(=O)C1=CC=C(C(=O)[O-])C=C1)C(C)(C)C	REAL300004680461	0	56	0.0	-78.30	438.94	5.43	-72.87
C[NH+](C)CCC(NC(=O)C1=CC(C(=O)[O-])=CC([N+](=O)[O-])=C1)C(C)(C)C	REAL300004680462	0	50	0.0	-62.94	388.36	9.74	-53.20
C[NH+](C)CCC(NC(=O)C1=CC(C(=O)[O-])=CC([N+](=O)[O-])=C1)C(C)(C)C	REAL300004680463	0	50	0.0	-62.94	388.36	9.74	-53.20
CC1=C(C(=O)[O-])C=NN1C1=CC=C(C(=O)NC(CC[NH+](C)C)C(C)(C)C)C=C1	REAL300004680464	0	58	0.0	-85.21	435.19	10.61	-74.60
C[NH+](C)CCC(NC(=O)CCC1=CC=CC=C1C(=O)[O-])C(C)(C)C	REAL300004680465	0	54	0.0	-79.98	397.73	10.27	-69.71
CC1=CC(C(=O)NC(CC[NH+](C)C)C(C)(C)C)=CC(C)=C1OCC(=O)[O-]	REAL300004680466	0	58	0.0	-81.26	435.30	10.88	-70.38
C[NH+](C)CCC(NC(=O)CC1=CC=CC(C(=O)[O-])=C1)C(C)(C)C	REAL300004680467	0	51	0.0	-84.03	384.92	9.73	-74.30
C[NH+](C)CCC(NC(=O)C1CCCC(C(=O)[O-])C1)C(C)(C)C	REAL300004680468	0	54	0.0	-88.60	386.33	9.29	-79.31
C[NH+](C)CCC(NC(=O)C1=CC=C(C(=O)[O-])N=C1)C(C)(C)C	REAL300004680469	0	47	0.0	-77.83	356.04	7.26	-70.57
C[NH+](C)CCC(NC(=O)C1=CC=C(C(=O)[O-])C=N1)C(C)(C)C	REAL300004680470	0	47	0.0	-67.44	357.61	7.31	-60.13
C[NH+](C)CCC(NC(=O)CC(C)(C)CC(=O)[O-])C(C)(C)C	REAL300004680471	0	53	0.0	-77.84	369.36	8.46	-69.38
C[NH+](C)CCC(NC(=O)C1=CC=C(C(=O)[O-])C=C1F)C(C)(C)C	REAL300004680472	0	48	0.0	-79.87	364.68	9.12	-70.75
C[NH+](C)CCC(NC(=O)C1=CN=C(C(=O)[O-])C=N1)C(C)(C)C	REAL300004680473	0	46	0.0	-70.30	353.22	5.45	-64.85
C[NH+](C)CCC(NC(=O)[C@H]1CC[C@H](C(=O)[O-])CC1)C(C)(C)C	REAL300004680474	0	54	0.0	-78.40	386.31	9.29	-69.11
C[NH+](C)CCC(NC(=O)C1CCC(C(=O)[O-])CC1)C(C)(C)C	REAL300004680475	0	54	0.0	-87.21	372.00	9.03	-78.18
C[NH+](C)CCC(NC(=O)CC1=CC=C(C(=O)[O-])C=C1)C(C)(C)C	REAL300004680476	0	51	0.0	-91.29	384.88	9.72	-81.57
C[NH+](C)CCC(NC(=O)CN1C=C(C(=O)[O-])N=N1)C(C)(C)C	REAL300004680477	0	47	0.0	-92.98	362.03	5.70	-87.28
CC1=NC(C(=O)NC(CC[NH+](C)C)C(C)(C)C)=CC=C1C(=O)[O-]	REAL300004680478	0	50	0.0	-67.95	373.88	7.84	-60.11
C[NH+](C)CCC(NC(=O)C1=CC(Br)=CC(C(=O)[O-])=C1)C(C)(C)C	REAL300004680479	0	48	0.0	-82.80	381.48	9.65	-73.15
C[NH+](C)CCC(NC(=O)C1=CC=C(C(=O)[O-])C=C1)C(C)(C)C	REAL300004680480	0	48	0.0	-78.79	360.20	9.06	-69.73
C[NH+](C)CCC(NC(=O)C1=CC=CC(CC(=O)[O-])=C1)C(C)(C)C	REAL300004680481	0	51	0.0	-85.22	382.39	9.80	-75.42
C[NH+](C)CCC(NC(=O)C1=C(CC(=O)[O-])OC=C1)C(C)(C)C	REAL300004680482	0	48	0.0	-86.21	362.63	7.95	-78.26
CC1=COC(CC(=O)[O-])=C1C(=O)NC(CC[NH+](C)C)C(C)(C)C	REAL300004680483	0	51	0.0	-85.53	387.74	8.52	-77.01
C[NH+](C)CCC(NC(=O)C1=CC(C(=O)[O-])=CC=N1)C(C)(C)C	REAL300004680484	0	47	0.0	-77.36	357.80	7.35	-70.01
C[NH+](C)CCC(NC(=O)CC1CCC(C(=O)[O-])CC1)C(C)(C)C	REAL300004680485	0	57	0.0	-79.17	397.87	9.78	-69.39
C[NH+](C)CCC(NC(=O)CC(C)(C)CC(=O)[O-])C(C)(C)C	REAL300004680486	0	53	0.0	-77.84	369.36	8.46	-69.38
C[NH+](C)CCC(NC(=O)C1=CC=NC2=C(C(=O)[O-])C=NN21)C(C)(C)C	REAL300004680487	0	50	0.0	-76.20	382.10	8.35	-67.85
C[NH+](C)CCC(NC(=O)C1=C(CC(=O)[O-])C2=CC=CC=C2N1)C(C)(C)C	REAL300004680488	0	55	0.0	-92.14	412.31	9.76	-82.38
C[NH+](C)CCC(NC(=O)CC1CCCC2=CC=C(C(=O)[O-])C=C21)C(C)(C)C	REAL300004680489	0	61	0.0	-78.54	440.59	12.08	-66.46
CC1=C(C(=O)NC(CC[NH+](C)C)C(C)(C)C)C=C(C(=O)[O-])O1	REAL300004680490	0	48	0.0	-69.14	363.37	8.21	-60.93
CC1=C(C(=O)[O-])OC(C(=O)NC(CC[NH+](C)C)C(C)(C)C)=C1	REAL300004680491	0	48	0.0	-64.42	364.55	8.02	-56.40
C[NH+](C)CCC(NC(=O)CN1C=C(C(=O)[O-])C=N1)C(C)(C)C	REAL300004680492	0	48	0.0	-88.32	366.95	7.18	-81.14
C[NH+](C)CCC(NC(=O)C1=CC=C(C=CC(=O)[O-])O1)C(C)(C)C	REAL300004680493	0	49	0.0	-67.48	379.71	8.64	-58.84
C[NH+](C)CCC(NC(=O)C1=CC=C(OCC(=O)[O-])C=C1)C(C)(C)C	REAL300004680494	0	52	0.0	-78.60	391.20	9.33	-69.27
C[NH+](C)CCC(NC(=O)CCSCC(=O)[O-])C(C)(C)C	REAL300004680495	0	48	0.0	-75.61	370.08	8.23	-67.38
C[NH+](C)CCC(NC(=O)C1=CC=C(C(=O)[O-])C=N1)C(C)(C)C	REAL300004680496	0	47	0.0	-67.44	357.61	7.31	-60.13
CN1N=C(C(=O)[O-])C=C1C(=O)NC(CC[NH+](C)C)C(C)(C)C	REAL300004680497	0	48	0.0	-75.04	362.78	6.71	-68.33
C[C@@H]1C[C@H](C(=O)NC(CC[NH+](C)C)C(C)(C)C)O[C@H]1C(=O)[O-]	REAL300004680498	0	52	0.0	-88.62	382.59	8.46	-80.16
C[NH+](C)CCC(NC(=O)C1=CC=C(CC(=O)[O-])C=C1)C(C)(C)C	REAL300004680499	0	51	0.0	-77.33	382.38	9.82	-67.51
C[NH+](C)CCC(NC(=O)C1=CC=C(C=CC(=O)[O-])C=C1)C(C)(C)C	REAL300004680500	0	52	0.0	-83.75	392.27	10.34	-73.41
C[NH+](C)CCC(NC(=O)C=CC1=CC(C(=O)[O-])=CO1)C(C)(C)C	REAL300004680501	0	49	0.0	-79.28	379.24	8.51	-70.77
C[NH+](C)CCC(NC(=O)COCC1=C(C(=O)[O-])N=CO1)C(C)(C)C	REAL300004680502	0	51	0.0	-91.81	392.97	4.69	-87.12
C[NH+](C)CCC(NC(=O)C=CC1=CC=C(C(=O)[O-])O1)C(C)(C)C	REAL300004680503	0	49	0.0	-72.86	380.78	8.86	-64.00
CC1=CC=C(C(=O)NC(CC[NH+](C)C)C(C)(C)C)C=C1C(=O)[O-]	REAL300004680504	0	51	0.0	-90.24	376.18	9.59	-80.65
C[NH+](C)CCC(NC(=O)C1=CN=CC(C(=O)[O-])=C1)C(C)(C)C	REAL300004680505	0	47	0.0	-81.97	355.36	7.24	-74.73
CC1=NC=C(C(=O)[O-])C=C1C(=O)NC(CC[NH+](C)C)C(C)(C)C	REAL300004680506	0	50	0.0	-63.21	371.65	7.91	-55.30
C[NH+](C)CCC(NC(=O)CN1C=CC(C(=O)[O-])=N1)C(C)(C)C	REAL300004680507	0	48	0.0	-103.24	366.27	7.21	-96.03
C[NH+](C)CCC(NC(=O)CCCN1C=CC(C(=O)[O-])=N1)C(C)(C)C	REAL300004680508	0	54	0.0	-97.04	409.89	8.57	-88.47
C[NH+](C)CCC(NC(=O)[C@H]1CC[C@@H](CCC(=O)[O-])O1)C(C)(C)C	REAL300004680509	0	55	0.0	-87.50	404.02	8.88	-78.62
C[NH+](C)CCC(NC(=O)CC[C@@H]1C[C@H](C(=O)[O-])CO1)C(C)(C)C	REAL300004680510	0	55	0.0	-80.68	403.01	7.83	-72.85
CC1=C(C(=O)NC(CC[NH+](C)C)C(C)(C)C)OC(C(=O)[O-])=C1	REAL300004680511	0	48	0.0	-64.28	364.43	8.12	-56.16
C[NH+](C)CCC(NC(=O)[C@@H]1C2C=CC(CC2)[C@@H]1C(=O)[O-])C(C)(C)C	REAL300004680512	0	56	0.0	-57.74	386.58	10.42	-47.32
C[NH+](C)CCC(NC(=O)[C@H]1CCCC[C@H]1C(=O)[O-])C(C)(C)C	REAL300004680513	0	54	0.0	-85.71	370.74	9.56	-76.15
C[NH+](C)CCC(NC(=O)CN1CCCC(C(=O)[O-])C1)C(C)(C)C	REAL300004680514	1	56	0.0	-74.62	399.39	7.07	-67.55
C[NH+](C)CCC(NC(=O)C1=C(CC(=O)[O-])C2=CC=CC=C2N1)C(C)(C)C	REAL300004680515	0	55	0.0	-92.14	412.31	9.76	-82.38
C[NH+](C)CCC(NC(=O)CN1C=C(C(=O)[O-])C2=CC=CC=C21)C(C)(C)C	REAL300004680516	0	55	0.0	-103.12	418.23	11.17	-91.95
C[NH+](C)CCC(NC(=O)C1CC2(CC2C(=O)[O-])C1)C(C)(C)C	REAL300004680517	0	52	0.0	-86.44	382.57	9.39	-77.05
CC(C)[C@@]1(C(=O)[O-])C[C@@H]1C(=O)NC(CC[NH+](C)C)C(C)(C)C	REAL300004680518	0	54	0.0	-72.28	393.46	9.99	-62.29
CC1=CC=C(C(=O)[O-])C=C1C(=O)NC(CC[NH+](C)C)C(C)(C)C	REAL300004680519	0	51	0.0	-62.95	376.23	9.72	-53.23
CC1=C(C(=O)[O-])C=NC=C1C(=O)NC(CC[NH+](C)C)C(C)(C)C	REAL300004680520	0	50	0.0	-79.24	365.82	7.82	-71.42
CC1=CC(C(=O)[O-])=CC=C1C(=O)NC(CC[NH+](C)C)C(C)(C)C	REAL300004680521	0	51	0.0	-78.82	376.22	9.73	-69.09
C[NH+](C)CCC(NC(=O)C1=CC=C(C(=O)[O-])C=C1Cl)C(C)(C)C	REAL300004680522	0	48	0.0	-77.93	372.64	9.55	-68.38
C[NH+](C)CCC(NC(=O)C1CC2(CC(C(=O)[O-])C2)C1)C(C)(C)C	REAL300004680523	0	55	0.0	-80.94	401.13	9.89	-71.05
COC1=CC(C(=O)[O-])=NC(C(=O)NC(CC[NH+](C)C)C(C)(C)C)=C1	REAL300004680524	0	51	0.0	-59.91	388.05	6.64	-53.27
CN1C(C(=O)[O-])=CC=C1C(=O)NC(CC[NH+](C)C)C(C)(C)C	REAL300004680525	0	49	0.0	-79.96	363.19	8.26	-71.70
C[NH+](C)CCC(NC(=O)C1=CC=C(CCC(=O)[O-])C=C1)C(C)(C)C	REAL300004680526	0	54	0.0	-78.49	403.78	10.62	-67.87
C[NH+](C)CCC(NC(=O)C1CC2(C1)C(C(=O)[O-])C2(F)F)C(C)(C)C	REAL300004680527	0	52	0.0	-75.78	394.28	9.54	-66.24
C[NH+](C)CCC(NC(=O)C1=CSC(C(=O)[O-])=N1)C(C)(C)C	REAL300004680528	0	44	0.0	-60.01	349.87	6.19	-53.82
CC1=C(C(=O)NC(CC[NH+](C)C)C(C)(C)C)C=C(C(=O)[O-])S1	REAL300004680529	0	48	0.0	-65.16	370.62	8.91	-56.25
C[NH+](C)CCC(NC(=O)C1=CC2=C(SC(C(=O)[O-])=C2)S1)C(C)(C)C	REAL300004680530	0	48	0.0	-80.06	389.96	9.63	-70.43
COC1=CC(C(=O)[O-])=C(Cl)C(C(=O)NC(CC[NH+](C)C)C(C)(C)C)=C1	REAL300004680531	0	52	0.0	-83.04	397.91	8.75	-74.29
C[NH+](C)CCC(NC(=O)C1=CC2=C(C(=O)[O-])C=CC=C2S1)C(C)(C)C	REAL300004680532	0	51	0.0	-89.12	395.36	10.33	-78.79
C[NH+](C)CCC(NC(=O)CCC1=CC=CN=C1C(=O)[O-])C(C)(C)C	REAL300004680533	0	53	0.0	-83.96	393.34	8.49	-75.47
C[NH+](C)CCC(NC(=O)/C=C/C1=CC=C(C(=O)[O-])C=C1)C(C)(C)C	REAL300004680534	0	52	0.0	-82.44	394.71	10.24	-72.20
C[NH+](C)CCC(NC(=O)C1=CC2=C(N1)C(C(=O)[O-])=CS2)C(C)(C)C	REAL300004680535	0	49	0.0	-66.20	385.37	8.05	-58.15
C[NH+](C)CCC(NC(=O)C1=CC2=C(C=C(C(=O)[O-])S2)N1)C(C)(C)C	REAL300004680536	0	49	0.0	-79.84	385.55	8.19	-71.65
C[NH+](C)CCC(NC(=O)C1=CC2=C(N1)C(C(=O)[O-])=CO2)C(C)(C)C	REAL300004680537	0	49	0.0	-68.27	376.72	7.19	-61.08
CC1=C(C(=O)[O-])C=CC=C1C(=O)NC(CC[NH+](C)C)C(C)(C)C	REAL300004680538	0	51	0.0	-86.88	370.34	9.62	-77.26
C[NH+](C)CCC(NC(=O)C=CC1=CC=C(C(=O)[O-])N=C1)C(C)(C)C	REAL300004680539	0	51	0.0	-83.36	390.49	8.47	-74.89
C[NH+](C)CCC(NC(=O)C1=CC(C(=O)[O-])=CS1)C(C)(C)C	REAL300004680540	0	45	0.0	-84.45	353.41	8.06	-76.39
C[NH+](C)CCC(NC(=O)[C@@H]1[C@H]2CC[C@H](O2)[C@@H]1C(=O)[O-])C(C)(C)C	REAL300004680541	0	53	0.0	-55.81	378.27	7.83	-47.98
C[NH+](C)CCC(NC(=O)C1=CC=CC2=C(C(=O)[O-])C=CC=C12)C(C)(C)C	REAL300004680542	0	54	0.0	-85.82	396.20	11.12	-74.70
CC(C)[C@]1(C(=O)NC(CC[NH+](C)C)C(C)(C)C)C[C@H]1C(=O)[O-]	REAL300004680543	0	54	0.0	-55.18	387.33	8.97	-46.21
CC1=CC(C(=O)[O-])=CC=C1CC(=O)NC(CC[NH+](C)C)C(C)(C)C	REAL300004680544	0	54	0.0	-93.75	401.98	10.23	-83.52
C[NH+](C)CCC(NC(=O)CC1=CC(C(=O)[O-])=CS1)C(C)(C)C	REAL300004680545	0	48	0.0	-85.06	376.43	8.85	-76.21
C[NH+](C)CCC(NC(=O)CC1=CC=C(C(=O)[O-])C(F)=C1)C(C)(C)C	REAL300004680546	0	51	0.0	-93.69	389.42	9.75	-83.94
C[NH+](C)CCC(NC(=O)C1=C2CCCCC2=C(C(=O)[O-])S1)C(C)(C)C	REAL300004680547	0	55	0.0	-70.26	409.19	10.57	-59.69
CC(C[NH+]1CCN(C2=CC=CC=N2)CC1)NC(=O)C1=CC=C(C(=O)[O-])C=C1	REAL300004680548	1	51	0.0	-82.45	400.00	8.89	-73.56
CC(C[NH+]1CCN(C2=CC=CC=N2)CC1)NC(=O)C1=CC=CC(OCC(=O)[O-])=C1	REAL300004680549	1	55	0.0	-89.81	431.09	9.16	-80.65
CC(C[NH+]1CCN(C2=CC=CC=N2)CC1)NC(=O)C1=CC=CC(C(=O)[O-])=C1	REAL300004680550	1	51	0.0	-89.35	399.91	8.87	-80.48
CC(C[NH+]1CCN(C2=CC=CC=N2)CC1)NC(=O)C1=CC=CC(C(=O)[O-])=N1	REAL300004680552	1	50	0.0	-61.75	398.12	7.17	-54.58
CC(C[NH+]1CCN(C2=CC=CC=N2)CC1)NC(=O)CCC1=CC=C(C(=O)[O-])C=C1	REAL300004680553	1	57	0.0	-85.50	446.08	10.37	-75.13
CC(C[NH+]1CCN(C2=CC=CC=N2)CC1)NC(=O)C1=CC=NC(C(=O)[O-])=C1	REAL300004680554	1	50	0.0	-92.39	396.00	7.10	-85.29
CC(C[NH+]1CCN(C2=CC=CC=N2)CC1)NC(=O)C=CC1=CC=C(C(=O)[O-])C=C1	REAL300004680555	1	55	0.0	-85.97	434.52	10.08	-75.89
CC(C[NH+]1CCN(C2=CC=CC=N2)CC1)NC(=O)CCC1=CC=CC=C1C(=O)[O-]	REAL300004680557	1	57	0.0	-71.28	437.27	10.12	-61.16
CC(C[NH+]1CCN(C2=CC=CC=N2)CC1)NC(=O)CC1=CC=CC(C(=O)[O-])=C1	REAL300004680558	1	54	0.0	-90.30	424.21	9.45	-80.85
CC(C[NH+]1CCN(C2=CC=CC=N2)CC1)NC(=O)C1(C(=O)[O-])CC1	REAL300004680559	1	48	0.0	-52.95	371.06	7.50	-45.45
CC(C[NH+]1CCN(C2=CC=CC=N2)CC1)NC(=O)C1(C(=O)[O-])CC1	REAL300004680560	1	48	0.0	-52.95	371.06	7.50	-45.45
CC(C[NH+]1CCN(C2=CC=CC=N2)CC1)NC(=O)C1CCCC(C(=O)[O-])C1	REAL300004680561	1	57	0.0	-89.37	417.71	8.56	-80.81
CC(C[NH+]1CCN(C2=CC=CC=N2)CC1)NC(=O)C1=CC=C(C(=O)[O-])N=C1	REAL300004680562	1	50	0.0	-81.70	395.88	7.10	-74.60
CC(C[NH+]1CCN(C2=CC=CC=N2)CC1)NC(=O)C1=CC=C(C(=O)[O-])C=N1	REAL300004680563	1	50	0.0	-68.12	397.31	7.14	-60.98
CC(C[NH+]1CCN(C2=CC=CC=N2)CC1)NC(=O)CC(C)(C)CC(=O)[O-]	REAL300004680564	1	56	0.0	-77.03	409.03	8.31	-68.72
CC(C[NH+]1CCN(C2=CC=CC=N2)CC1)NC(=O)C1=CC=C(C(=O)[O-])C=C1F	REAL300004680565	1	51	0.0	-83.31	404.53	8.96	-74.35
CC(C[NH+]1CCN(C2=CC=CC=N2)CC1)NC(=O)[C@H]1CC[C@H](C(=O)[O-])CC1	REAL300004680567	1	57	0.0	-78.28	424.71	9.08	-69.20
CC(C[NH+]1CCN(C2=CC=CC=N2)CC1)NC(=O)C1CCC(C(=O)[O-])CC1	REAL300004680568	1	57	0.0	-81.73	426.13	9.13	-72.60
CC(C[NH+]1CCN(C2=CC=CC=N2)CC1)NC(=O)CC1=CC=C(C(=O)[O-])C=C1	REAL300004680569	1	54	0.0	-93.83	424.68	9.57	-84.26
CC(C[NH+]1CCN(C2=CC=CC=N2)CC1)NC(=O)CN1C=C(C(=O)[O-])N=N1	REAL300004680570	1	50	0.0	-95.41	401.83	5.55	-89.86
CC1=NC(C(=O)NC(C)C[NH+]2CCN(C3=CC=CC=N3)CC2)=CC=C1C(=O)[O-]	REAL300004680571	1	53	0.0	-68.26	413.57	7.65	-60.61
CC(C[NH+]1CCN(C2=CC=CC=N2)CC1)NC(=O)C1=CC=C(C(=O)[O-])C=C1	REAL300004680572	1	51	0.0	-82.45	400.00	8.89	-73.56
CC(C[NH+]1CCN(C2=CC=CC=N2)CC1)NC(=O)[C@H]1CC[C@@H](C(=O)[O-])C1	REAL300004680573	1	54	0.0	-83.34	408.38	8.42	-74.92
CC(C[NH+]1CCN(C2=CC=CC=N2)CC1)NC(=O)C1=CC=CC(CC(=O)[O-])=C1	REAL300004680574	1	54	0.0	-82.83	422.09	9.64	-73.19
CC(C[NH+]1CCN(C2=CC=CC=N2)CC1)NC(=O)C1=CC(C(=O)[O-])=CC=N1	REAL300004680577	1	50	0.0	-78.22	397.61	7.18	-71.04
CC(C[NH+]1CCN(C2=CC=CC=N2)CC1)NC(=O)C12CC(C(=O)[O-])(C1)C2	REAL300004680578	1	52	0.0	-79.11	403.43	8.47	-70.64
CC(C[NH+]1CCN(C2=CC=CC=N2)CC1)NC(=O)C1(C(=O)[O-])CCC1	REAL300004680579	1	51	0.0	-56.43	388.56	7.77	-48.66
CC(C[NH+]1CCN(C2=CC=CC=N2)CC1)NC(=O)C(C)(C)C(=O)[O-]	REAL300004680580	1	50	0.0	-78.52	379.63	8.11	-70.41
CC(C[NH+]1CCN(C2=CC=CC=N2)CC1)NC(=O)CC1CCC(C(=O)[O-])CC1	REAL300004680581	1	60	0.0	-84.83	444.68	9.81	-75.02
CC(C[NH+]1CCN(C2=CC=CC=N2)CC1)NC(=O)C12CCC(C(=O)[O-])(CC1)C2	REAL300004680582	1	58	0.0	-88.28	433.87	9.27	-79.01
CC(C[NH+]1CCN(C2=CC=CC=N2)CC1)NC(=O)CC(C)(C)CC(=O)[O-]	REAL300004680583	1	56	0.0	-77.03	409.03	8.31	-68.72
CC(C[NH+]1CCN(C2=CC=CC=N2)CC1)NC(=O)CCCC(=O)[O-]	REAL300004680584	1	50	0.0	-79.35	386.68	7.47	-71.88
CC(CC(=O)[O-])CC(=O)NC(C)C[NH+]1CCN(C2=CC=CC=N2)CC1	REAL300004680585	1	53	0.0	-78.07	399.28	7.93	-70.14
CC(C[NH+]1CCN(C2=CC=CC=N2)CC1)NC(=O)C1(C(=O)[O-])CCCC1	REAL300004680587	1	54	0.0	-62.28	404.17	8.56	-53.72
CC(C[NH+]1CCN(C2=CC=CC=N2)CC1)NC(=O)CN1C=C(C(=O)[O-])C=N1	REAL300004680590	1	51	0.0	-90.85	406.75	7.03	-83.82
CC(C[NH+]1CCN(C2=CC=CC=N2)CC1)NC(=O)C1(C(=O)[O-])CC2(CCC2)C1	REAL300004680592	1	58	0.0	-57.64	430.63	9.04	-48.60
CC(C[NH+]1CCN(C2=CC=CC=N2)CC1)NC(=O)C1=CC=C(OCC(=O)[O-])C=C1	REAL300004680593	1	55	0.0	-79.47	429.25	8.81	-70.66
CC(C[NH+]1CCN(C2=CC=CC=N2)CC1)NC(=O)CCSCC(=O)[O-]	REAL300004680594	1	51	0.0	-76.02	409.71	8.06	-67.96
CC(C[NH+]1CCN(C2=CC=CC=N2)CC1)NC(=O)C1=CC=C(C(=O)[O-])C=N1	REAL300004680595	1	50	0.0	-68.12	397.31	7.14	-60.98
CC(C[NH+]1CCN(C2=CC=CC=N2)CC1)NC(=O)COCC(=O)[O-]	REAL300004680596	1	48	0.0	-81.16	378.81	6.73	-74.43
CC(C[NH+]1CCN(C2=CC=CC=N2)CC1)NC(=O)C1=CC(C(=O)[O-])=NN1C	REAL300004680597	1	51	0.0	-90.58	398.91	6.46	-84.12
CC(C[NH+]1CCN(C2=CC=CC=N2)CC1)NC(=O)[C@H]1C[C@@H](C)[C@H](C(=O)[O-])O1	REAL300004680598	1	55	0.0	-85.89	421.86	8.28	-77.61
CC(C[NH+]1CCN(C2=CC=CC=N2)CC1)NC(=O)C(C)(C)CCC(=O)[O-]	REAL300004680599	1	56	0.0	-82.30	417.84	8.42	-73.88
CC(C[NH+]1CCN(C2=CC=CC=N2)CC1)NC(=O)C1=CC=C(CC(=O)[O-])C=C1	REAL300004680600	1	54	0.0	-76.82	421.71	9.56	-67.26
CC(C[NH+]1CCN(C2=CC=CC=N2)CC1)NC(=O)C1=CC=C(C=CC(=O)[O-])C=C1	REAL300004680601	1	55	0.0	-81.44	430.32	9.81	-71.63
CC(C[NH+]1CCN(C2=CC=CC=N2)CC1)NC(=O)C=CC1=CC(C(=O)[O-])=CO1	REAL300004680602	1	52	0.0	-82.01	419.08	8.34	-73.67
CC(C[NH+]1CCN(C2=CC=CC=N2)CC1)NC(=O)C1=CC=CC=C1CCC(=O)[O-]	REAL300004680603	1	57	0.0	-86.74	434.99	10.44	-76.30
CC(C[NH+]1CCN(C2=CC=CC=N2)CC1)NC(=O)C=CC1=CC=C(C(=O)[O-])O1	REAL300004680604	1	52	0.0	-75.75	420.61	8.69	-67.06
CC(C[NH+]1CCN(C2=CC=CC=N2)CC1)NC(=O)[C@H]1CC[C@@H](C(=O)[O-])C1	REAL300004680605	1	54	0.0	-83.34	408.38	8.42	-74.92
CC1=CC=C(C(=O)NC(C)C[NH+]2CCN(C3=CC=CC=N3)CC2)C=C1C(=O)[O-]	REAL300004680606	1	54	0.0	-90.13	419.96	9.50	-80.63
CC(C[NH+]1CCN(C2=CC=CC=N2)CC1)NC(=O)C1=CN=CC(C(=O)[O-])=C1	REAL300004680607	1	50	0.0	-84.89	395.17	7.09	-77.80
CC1=NC=C(C(=O)[O-])C=C1C(=O)NC(C)C[NH+]1CCN(C2=CC=CC=N2)CC1	REAL300004680608	1	53	0.0	-64.90	411.35	7.74	-57.16
CC(C[NH+]1CCN(C2=CC=CC=N2)CC1)NC(=O)CN1C=CC(C(=O)[O-])=N1	REAL300004680609	1	51	0.0	-95.10	405.61	6.94	-88.16
CC(C[NH+]1CCN(C2=CC=CC=N2)CC1)NC(=O)[C@H]1CC[C@H]1C(=O)[O-]	REAL300004680610	1	51	0.0	-66.39	388.42	7.75	-58.64
CC(C[NH+]1CCN(C2=CC=CC=N2)CC1)NC(=O)[C@H]1CC[C@@H](CCC(=O)[O-])O1	REAL300004680611	1	58	0.0	-89.39	443.56	8.81	-80.58
CC(C[NH+]1CCN(C2=CC=CC=N2)CC1)NC(=O)CC[C@@H]1C[C@H](C(=O)[O-])CO1	REAL300004680612	1	58	0.0	-81.75	442.81	7.67	-74.08
CC(C[NH+]1CCN(C2=CC=CC=N2)CC1)NC(=O)[C@H]1CC[C@H]1C(=O)[O-]	REAL300004680613	1	51	0.0	-66.39	388.42	7.75	-58.64
CC(C[NH+]1CCN(C2=CC=CC=N2)CC1)NC(=O)[C@H]1C[C@H]1C(=O)[O-]	REAL300004680614	1	48	0.0	-71.71	373.70	7.36	-64.35
CC(C[NH+]1CCN(C2=CC=CC=N2)CC1)NC(=O)[C@@H]1C2C=CC(CC2)[C@@H]1C(=O)[O-]	REAL300004680616	1	59	0.0	-58.61	423.96	10.12	-48.49
CCC(C(=O)[O-])C(=O)NC(C)C[NH+]1CCN(C2=CC=CC=N2)CC1	REAL300004680617	1	50	0.0	-59.51	384.67	7.30	-52.21
CC(C)C(C(=O)[O-])C(=O)NC(C)C[NH+]1CCN(C2=CC=CC=N2)CC1	REAL300004680618	1	53	0.0	-57.68	395.17	7.63	-50.05
CC(C[NH+]1CCN(C2=CC=CC=N2)CC1)NC(=O)[C@H]1CCCC[C@H]1C(=O)[O-]	REAL300004680619	1	57	0.0	-79.81	413.26	9.62	-70.19
CC(CN1CCN(C2=CC=CC=N2)CC1)NC(=O)C[N@@H+]1CCCC(C(=O)[O-])C1	REAL300004680620	0	59	0.0	-49.49	440.73	6.76	-42.73
CC(CN1CCN(C2=CC=CC=N2)CC1)NC(=O)C[N@H+]1CCCC(C(=O)[O-])C1	REAL300004680620	1	59	0.0	-48.14	435.27	6.79	-41.35
CC(C[NH+]1CCN(C2=CC=CC=N2)CC1)NC(=O)[C@@H]1C[C@H]1C(=O)[O-]	REAL300004680621	1	48	0.0	-71.71	375.91	7.30	-64.41
CC(C[NH+]1CCN(C2=CC=CC=N2)CC1)NC(=O)C1CC2(CC2C(=O)[O-])C1	REAL300004680622	1	55	0.0	-88.51	422.79	9.25	-79.26
CC(C[NH+]1CCN(C2=CC=CC=N2)CC1)NC(=O)[C@H]1C[C@@H](C(=O)[O-])C1	REAL300004680623	1	51	0.0	-81.90	392.00	7.87	-74.03
CC(C)[C@@]1(C(=O)[O-])C[C@@H]1C(=O)NC(C)C[NH+]1CCN(C2=CC=CC=N2)CC1	REAL300004680624	1	57	0.0	-81.71	428.17	9.66	-72.05
CC1=CC=C(C(=O)[O-])C=C1C(=O)NC(C)C[NH+]1CCN(C2=CC=CC=N2)CC1	REAL300004680625	1	54	0.0	-65.29	415.92	9.55	-55.74
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CC(C[NH+]1CCN(C2=CC=CC=N2)CC1)NC(=O)C1CC2(CC(C(=O)[O-])C2)C1	REAL300004680632	1	58	0.0	-83.96	440.93	9.75	-74.21
CC(C[NH+]1CCN(C2=CC=CC=N2)CC1)NC(=O)C1=CC=C(C(=O)[O-])N1C	REAL300004680634	1	52	0.0	-72.70	399.25	8.01	-64.69
CC(C[NH+]1CCN(C2=CC=CC=N2)CC1)NC(=O)C1(C(=O)[O-])CC=CC1	REAL300004680635	1	52	0.0	-60.84	396.38	8.41	-52.43
CC(C[NH+]1CCN(C2=CC=CC=N2)CC1)NC(=O)C1=CC=C(CCC(=O)[O-])C=C1	REAL300004680636	1	57	0.0	-79.26	443.11	10.37	-68.89
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CC(C[NH+]1CCN(C2=CC=CC=N2)CC1)NC(=O)CC1(CC(=O)[O-])CC1	REAL300004680638	1	54	0.0	-73.42	411.07	8.65	-64.77
COC(C(=O)[O-])C(=O)NC(C)C[NH+]1CCN(C2=CC=CC=N2)CC1	REAL300004680640	1	48	0.0	-60.53	375.25	6.60	-53.93
CC(C[NH+]1CCN(C2=CC=CC=N2)CC1)NC(=O)[C@@]1(C)C[C@H]1C(=O)[O-]	REAL300004680641	1	51	0.0	-81.35	390.09	8.91	-72.44
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CC(C[NH+]1CCN(C2=CC=CC=N2)CC1)NC(=O)CCC1=CC=CN=C1C(=O)[O-]	REAL300004680643	1	56	0.0	-81.69	433.47	8.32	-73.37
CC(C[NH+]1CCN(C2=CC=CC=N2)CC1)NC(=O)C12CC(C(=O)[O-])(C1)CO2	REAL300004680644	1	53	0.0	-71.80	410.22	6.43	-65.37
CC(C[NH+]1CCN(C2=CC=CC=N2)CC1)NC(=O)C(C)C(=O)[O-]	REAL300004680645	1	47	0.0	-76.00	360.96	7.54	-68.46
CC(C[NH+]1CCN(C2=CC=CC=N2)CC1)NC(=O)/C=C/C1=CC=C(C(=O)[O-])C=C1	REAL300004680646	1	55	0.0	-85.92	434.53	10.08	-75.84
CC(C[NH+]1CCN(C2=CC=CC=N2)CC1)NC(=O)C1(C(=O)[O-])CC1C	REAL300004680647	1	51	0.0	-53.33	389.14	7.99	-45.34
CC(C[NH+]1CCN(C2=CC=CC=N2)CC1)NC(=O)C1(C(=O)[O-])CC2(CCC2)C1	REAL300004680648	1	58	0.0	-57.64	430.63	9.04	-48.60
CC(C[NH+]1CCN(C2=CC=CC=N2)CC1)NC(=O)C1=C(C(=O)[O-])C=NN1C	REAL300004680649	1	51	0.0	-86.02	392.75	7.32	-78.70
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CC(C[NH+]1CCN(C2=CC=CC=N2)CC1)NC(=O)C=CC1=CC=C(C(=O)[O-])N=C1	REAL300004680652	1	54	0.0	-86.94	430.30	8.31	-78.63
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COC1=CC=C(O)C(CNC(=O)C[N@H+]2CCCC(C(=O)[O-])C2)=C1	REAL300004680849	1	45	0.0	-51.61	356.79	3.88	-47.73
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CC(SC1=CC=CC=C1C(=O)NCC1CCC[N@@H+]1CC1=CC=CC=C1)C(=O)[O-]	REAL300004680915	0	54	0.0	-83.62	423.69	12.33	-71.29
CC(SC1=CC=CC=C1C(=O)NCC1CCC[N@H+]1CC1=CC=CC=C1)C(=O)[O-]	REAL300004680915	1	54	0.0	-78.27	421.37	11.49	-66.78
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O=C([O-])C1=CC=CC=C1CCC(=O)NCC1CCC[N@H+]1CC1=CC=CC=C1	REAL300004680922	1	53	0.0	-65.82	405.99	10.99	-54.83
CC1=CC(C(=O)NCC2CCC[N@@H+]2CC2=CC=CC=C2)=CC(C)=C1OCC(=O)[O-]	REAL300004680923	0	57	0.0	-77.00	444.06	11.60	-65.40
CC1=CC(C(=O)NCC2CCC[N@H+]2CC2=CC=CC=C2)=CC(C)=C1OCC(=O)[O-]	REAL300004680923	1	57	0.0	-79.61	447.50	12.40	-67.21
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CC(C)(CC(=O)[O-])CC(=O)NCC1CCC[N@@H+]1CC1=CC=CC=C1	REAL300004680930	0	52	0.0	-74.17	381.58	10.00	-64.17
CC(C)(CC(=O)[O-])CC(=O)NCC1CCC[N@H+]1CC1=CC=CC=C1	REAL300004680930	1	52	0.0	-72.86	385.87	9.66	-63.20
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CC1=NC(C(=O)NCC2CCC[N@@H+]2CC2=CC=CC=C2)=CC=C1C(=O)[O-]	REAL300004680937	0	49	0.0	-62.83	384.80	9.36	-53.47
CC1=NC(C(=O)NCC2CCC[N@H+]2CC2=CC=CC=C2)=CC=C1C(=O)[O-]	REAL300004680937	1	49	0.0	-64.63	382.90	8.57	-56.06
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CN1C=C(Cl)C(CNC(=O)C[N@H+]2CCCC(C(=O)[O-])C2)=N1	REAL300004682345	1	40	0.0	-49.79	336.13	5.61	-44.18
O=C([O-])C1CCC[N@H+](CC(=O)NCC2CCCC(C(F)(F)F)C2)C1	REAL300004682455	0	49	0.0	-51.01	376.17	8.75	-42.26
O=C([O-])C1CCC[N@@H+](CC(=O)NCC2CCCC(C(F)(F)F)C2)C1	REAL300004682455	1	49	0.0	-49.75	362.94	8.44	-41.31
CC1CC(C2=CC=CN=C2)N(C(=O)C[N@@H+]2CCCC(C(=O)[O-])C2)C1	REAL300004682572	0	49	0.0	-51.52	367.27	9.62	-41.90
CC1CC(C2=CC=CN=C2)N(C(=O)C[N@H+]2CCCC(C(=O)[O-])C2)C1	REAL300004682572	1	49	0.0	-45.38	366.03	9.17	-36.21
CC1=CC2=CC(CNC(=O)C[N@@H+]3CCCC(C(=O)[O-])C3)=CC=C2N1	REAL300004682710	0	47	0.0	-48.34	363.75	8.01	-40.33
CC1=CC2=CC(CNC(=O)C[N@H+]3CCCC(C(=O)[O-])C3)=CC=C2N1	REAL300004682710	1	47	0.0	-49.94	369.97	8.03	-41.91
C[NH+](C)C1CCCC(NC(=O)C2=CC=CC(OCC(=O)[O-])=C2)C1	REAL300004682862	0	47	0.0	-88.52	357.19	8.57	-79.95
CC(SC1=CC=CC=C1C(=O)NC1CCCC([NH+](C)C)C1)C(=O)[O-]	REAL300004682863	0	50	0.0	-90.95	379.47	10.06	-80.89
CCOC1=CC(C(=O)NC2CCCC([NH+](C)C)C2)=CC=C1OCC(=O)[O-]	REAL300004682864	0	54	0.0	-83.87	408.18	9.26	-74.61
C[NH+](C)C1CCCC(NC(=O)CCC2=CC=C(C(=O)[O-])C=C2)C1	REAL300004682865	0	49	0.0	-81.72	372.17	9.77	-71.95
C[NH+](C)C1CCCC(NC(=O)C=CC2=CC=C(C(=O)[O-])C=C2)C1	REAL300004682866	0	47	0.0	-82.40	360.62	9.48	-72.92
C[NH+](C)C1CCCC(NC(=O)CNS(=O)(=O)C2=CC=C(C(=O)[O-])C=C2)C1	REAL300004682867	0	51	0.0	-79.29	404.82	4.66	-74.63
C[NH+](C)C1CCCC(NC(=O)C2=CC(C(=O)[O-])=CC([N+](=O)[O-])=C2)C1	REAL300004682868	0	45	0.0	-63.94	358.70	8.56	-55.38
C[NH+](C)C1CCCC(NC(=O)C2=CC(C(=O)[O-])=CC([N+](=O)[O-])=C2)C1	REAL300004682869	0	45	0.0	-63.94	358.70	8.56	-55.38
CC1=C(C(=O)[O-])C=NN1C1=CC=C(C(=O)NC2CCCC([NH+](C)C)C2)C=C1	REAL300004682870	0	53	0.0	-83.15	405.54	9.44	-73.71
C[NH+](C)C1CCCC(NC(=O)C2=CC(C(=O)[O-])=NN2C2=CC=CC=C2)C1	REAL300004682871	0	50	0.0	-76.72	384.31	9.29	-67.43
C[NH+](C)C1CCCC(NC(=O)CCC2=CC=CC=C2C(=O)[O-])C1	REAL300004682872	0	49	0.0	-72.35	363.23	9.51	-62.84
CC1=CC(C(=O)NC2CCCC([NH+](C)C)C2)=CC(C)=C1OCC(=O)[O-]	REAL300004682873	0	53	0.0	-81.33	401.20	10.12	-71.21
C[NH+](C)C1CCCC(NC(=O)CC2=CC=CC(C(=O)[O-])=C2)C1	REAL300004682874	0	46	0.0	-90.26	350.77	8.94	-81.32
C[NH+](C)C1CCCC(NC(=O)C2=CC=C(C(=O)[O-])C=C2F)C1	REAL300004682875	0	43	0.0	-79.59	330.62	8.36	-71.23
C[NH+](C)C1CCCC(NC(=O)CC2=CC=C(C(=O)[O-])C=C2)C1	REAL300004682876	0	46	0.0	-91.51	350.77	8.96	-82.55
CC1=NC(C(=O)NC2CCCC([NH+](C)C)C2)=CC=C1C(=O)[O-]	REAL300004682877	0	45	0.0	-67.55	339.77	7.05	-60.50
C[NH+](C)C1CCCC(NC(=O)C2=CC(Br)=CC(C(=O)[O-])=C2)C1	REAL300004682878	0	43	0.0	-83.28	347.39	8.89	-74.39
C[NH+](C)C1CCCC(NC(=O)C2=CC=CC(CC(=O)[O-])=C2)C1	REAL300004682879	0	46	0.0	-81.40	352.72	8.65	-72.75
C[NH+](C)C1CCCC(NC(=O)C2=CC=CC=C2C2=CC=CC=C2C(=O)[O-])C1	REAL300004682880	0	53	0.0	-84.43	392.15	11.67	-72.76
CC1=COC(CC(=O)[O-])=C1C(=O)NC1CCCC([NH+](C)C)C1	REAL300004682881	0	46	0.0	-59.37	359.84	7.42	-51.95
C[NH+](C)C1CCCC(NC(=O)CC2CCC(C(=O)[O-])CC2)C1	REAL300004682882	0	52	0.0	-83.21	375.33	8.81	-74.40
C[NH+](C)C1CCCC(NC(=O)C23CCC(C(=O)[O-])(CC2)C3)C1	REAL300004682883	0	50	0.0	-85.63	364.31	8.25	-77.38
C[NH+](C)C1CCCC(NC(=O)C23CCC(C(=O)[O-])(CC2)CC3)C1	REAL300004682884	0	53	0.0	-79.35	374.10	8.77	-70.58
C[NH+](C)C1CCCC(NC(=O)C2=CC=NC3=C(C(=O)[O-])C=NN32)C1	REAL300004682885	0	45	0.0	-75.35	347.96	7.58	-67.77
C[NH+](C)C1CCCC(NC(=O)C2=C(CC(=O)[O-])C3=CC=CC=C3N2)C1	REAL300004682886	0	50	0.0	-91.57	378.25	8.99	-82.58
C[NH+](C)C1CCCC(NC(=O)CC2CCCC3=CC=C(C(=O)[O-])C=C32)C1	REAL300004682887	0	56	0.0	-73.68	405.07	11.17	-62.51
C[NH+](C)C1CCCC(NC(=O)C2=CC=C(C=CC(=O)[O-])O2)C1	REAL300004682888	0	44	0.0	-65.78	345.65	7.86	-57.92
C[NH+](C)C1CCCC(NC(=O)C2(C(=O)[O-])CC3(CCC3)C2)C1	REAL300004682889	0	50	0.0	-59.11	364.06	8.64	-50.47
C[NH+](C)C1CCCC(NC(=O)C2=CC=C(OCC(=O)[O-])C=C2)C1	REAL300004682890	0	47	0.0	-77.53	361.54	8.16	-69.37
C[NH+](C)C1CCCC(NC(=O)C2CC(C(=O)[O-])=NN2C2=CC=CC=C2)C1	REAL300004682891	0	52	0.0	-83.59	398.68	8.43	-75.16
C[NH+](C)C1CCCC(NC(=O)C2=CC=C(CC(=O)[O-])C=C2)C1	REAL300004682892	0	46	0.0	-74.54	352.72	8.64	-65.90
C[NH+](C)C1CCCC(NC(=O)C2=CC=C(C=CC(=O)[O-])C=C2)C1	REAL300004682893	0	47	0.0	-79.00	362.62	9.17	-69.83
C[NH+](C)C1CCCC(NC(=O)C=CC2=CC(C(=O)[O-])=CO2)C1	REAL300004682894	0	44	0.0	-79.24	345.18	7.73	-71.51
C[NH+](C)C1CCCC(NC(=O)C2=CC=CC=C2CCC(=O)[O-])C1	REAL300004682895	0	49	0.0	-89.67	361.09	9.82	-79.85
C[NH+](C)C1CCCC(NC(=O)COCC2=C(C(=O)[O-])N=CO2)C1	REAL300004682896	0	46	0.0	-90.44	358.89	4.02	-86.42
C[NH+](C)C1CCCC(NC(=O)C=CC2=CC=C(C(=O)[O-])O2)C1	REAL300004682897	0	44	0.0	-72.13	346.71	8.09	-64.04
CC1=CC=C(C(=O)NC2CCCC([NH+](C)C)C2)C=C1C(=O)[O-]	REAL300004682898	0	46	0.0	-91.56	342.08	8.84	-82.72
CC1=NC=C(C(=O)[O-])C=C1C(=O)NC1CCCC([NH+](C)C)C1	REAL300004682899	0	45	0.0	-60.88	337.55	7.16	-53.72
C[NH+](C)C1CCCC(NC(=O)CCCN2C=CC(C(=O)[O-])=N2)C1	REAL300004682900	0	49	0.0	-99.69	375.79	7.82	-91.87
C[NH+](C)C1CCCC(NC(=O)[C@H]2CC[C@@H](CCC(=O)[O-])O2)C1	REAL300004682901	0	50	0.0	-89.12	369.75	8.20	-80.92
C[NH+](C)C1CCCC(NC(=O)CC[C@@H]2C[C@H](C(=O)[O-])CO2)C1	REAL300004682902	0	50	0.0	-76.12	372.74	6.67	-69.45
C[NH+](C)C1CCCC(NC(=O)[C@@H]2C3C=CC(CC3)[C@@H]2C(=O)[O-])C1	REAL300004682903	0	51	0.0	-51.46	354.01	9.22	-42.24
C[NH+](C)C1CCCC(NC(=O)CN2CCCC(C(=O)[O-])C2)C1	REAL300004682904	1	51	0.0	-75.90	366.01	6.34	-69.56
C[NH+](C)C1CCCC(NC(=O)C2(C(=O)[O-])CC2C2=CC=CC=C2)C1	REAL300004682905	0	50	0.0	-54.74	369.82	10.12	-44.62
C[NH+](C)C1CCCC(NC(=O)C2=C(CC(=O)[O-])C3=CC=CC=C3N2)C1	REAL300004682906	0	50	0.0	-91.57	378.25	8.99	-82.58
C[NH+](C)C1CCCC(NC(=O)CN2C=C(C(=O)[O-])C3=CC=CC=C32)C1	REAL300004682907	0	50	0.0	-99.25	384.12	10.41	-88.84
CC1=CC=C(C(=O)[O-])C=C1C(=O)NC1CCCC([NH+](C)C)C1	REAL300004682908	0	46	0.0	-62.16	342.14	8.96	-53.20
CC1=C(C(=O)[O-])C=NC=C1C(=O)NC1CCCC([NH+](C)C)C1	REAL300004682909	0	45	0.0	-79.43	331.77	7.07	-72.36
CC1=CC(C(=O)[O-])=CC=C1C(=O)NC1CCCC([NH+](C)C)C1	REAL300004682910	0	46	0.0	-78.08	342.12	8.96	-69.12
C[NH+](C)C1CCCC(NC(=O)C2=CC=C(C(=O)[O-])C=C2Cl)C1	REAL300004682911	0	43	0.0	-77.57	338.58	8.81	-68.76
C[NH+](C)C1CCCC(NC(=O)C2CC3(CC(C(=O)[O-])C3)C2)C1	REAL300004682912	0	50	0.0	-81.03	367.03	9.14	-71.89
COC1=CC(C(=O)[O-])=NC(C(=O)NC2CCCC([NH+](C)C)C2)=C1	REAL300004682913	0	46	0.0	-58.59	353.95	5.89	-52.70
C[NH+](C)C1CCCC(NC(=O)C2=CC=C(CCC(=O)[O-])C=C2)C1	REAL300004682914	0	49	0.0	-76.77	374.12	9.44	-67.33
C[NH+](C)C1CCCC(NC(=O)C2CC3(C2)C(C(=O)[O-])C3(F)F)C1	REAL300004682915	0	47	0.0	-67.39	360.22	8.78	-58.61
CC1=C(C(=O)NC2CCCC([NH+](C)C)C2)C=C(C(=O)[O-])S1	REAL300004682916	0	43	0.0	-64.03	335.36	8.13	-55.90
C[NH+](C)C1CCCC(NC(=O)C2=CC3=C(SC(C(=O)[O-])=C3)S2)C1	REAL300004682917	0	43	0.0	-79.78	355.91	8.86	-70.92
COC1=CC(C(=O)[O-])=C(Cl)C(C(=O)NC2CCCC([NH+](C)C)C2)=C1	REAL300004682918	0	47	0.0	-83.61	363.81	7.98	-75.63
CC1=C(C(=O)[O-])C=CC(F)=C1C(=O)NC1CCCC([NH+](C)C)C1	REAL300004682919	0	46	0.0	-69.89	358.32	8.26	-61.63
C[NH+](C)C1CCCC(NC(=O)C2=CC3=C(C(=O)[O-])C=CC=C3S2)C1	REAL300004682920	0	46	0.0	-90.39	361.27	9.54	-80.85
C[NH+](C)C1CCCC(NC(=O)CCC2=CC=CN=C2C(=O)[O-])C1	REAL300004682921	0	48	0.0	-82.22	359.79	7.74	-74.48
C[NH+](C)C1CCCC(NC(=O)/C=C/C2=CC=C(C(=O)[O-])C=C2)C1	REAL300004682922	0	47	0.0	-81.31	365.06	9.06	-72.25
C[NH+](C)C1CCCC(NC(=O)C2(C(=O)[O-])CC3(CCC3)C2)C1	REAL300004682923	0	50	0.0	-59.11	364.06	8.64	-50.47
C[NH+](C)C1CCCC(NC(=O)C2=CC3=C(N2)C(C(=O)[O-])=CS3)C1	REAL300004682924	0	44	0.0	-64.76	351.27	7.30	-57.46
C[NH+](C)C1CCCC(NC(=O)C2=CC3=C(C=C(C(=O)[O-])S3)N2)C1	REAL300004682925	0	44	0.0	-78.86	351.46	7.43	-71.43
C[NH+](C)C1CCCC(NC(=O)C2=CC3=C(N2)C(C(=O)[O-])=CO3)C1	REAL300004682926	0	44	0.0	-66.86	342.62	6.43	-60.43
CC1=C(C(=O)[O-])C=CC=C1C(=O)NC1CCCC([NH+](C)C)C1	REAL300004682927	0	46	0.0	-88.05	336.26	8.86	-79.19
C[NH+](C)C1CCCC(NC(=O)C=CC2=CC=C(C(=O)[O-])N=C2)C1	REAL300004682928	0	46	0.0	-82.52	360.83	7.29	-75.23
C[NH+](C)C1CCCC(NC(=O)[C@@H]2[C@H]3CC[C@H](O3)[C@@H]2C(=O)[O-])C1	REAL300004682929	0	48	0.0	-79.54	351.01	6.25	-73.29
C[NH+](C)C1CCCC(NC(=O)C2=CC=CC3=C(C(=O)[O-])C=CC=C23)C1	REAL300004682930	0	49	0.0	-85.92	362.11	10.37	-75.55
CC1=CC(C(=O)[O-])=CC=C1CC(=O)NC1CCCC([NH+](C)C)C1	REAL300004682931	0	49	0.0	-90.28	371.92	9.01	-81.27
C[NH+](C)C1CCCC(NC(=O)CC2=CC(C(=O)[O-])=CS2)C1	REAL300004682932	0	43	0.0	-89.09	342.32	8.09	-81.00
C[NH+](C)C1CCCC(NC(=O)CC2=CC=C(C(=O)[O-])C(F)=C2)C1	REAL300004682933	0	46	0.0	-94.61	355.32	9.00	-85.61
C[NH+](C)C1CCCC(NC(=O)C2=C3CCCCC3=C(C(=O)[O-])S2)C1	REAL300004682934	0	50	0.0	-69.27	375.11	9.83	-59.44
C[NH+](C)C1CCCC(NC(=O)C23CCC(C(=O)[O-])(CC2)CC3)C1	REAL300004682935	0	53	0.0	-79.35	374.10	8.77	-70.58
CC1=NN(C2=CC=CC=C2)C=C1CNC(=O)C[N@@H+]1CCCC(C(=O)[O-])C1	REAL300004683014	0	50	0.0	-50.98	390.66	9.16	-41.82
CC1=NN(C2=CC=CC=C2)C=C1CNC(=O)C[N@H+]1CCCC(C(=O)[O-])C1	REAL300004683014	1	50	0.0	-53.11	395.94	9.15	-43.96
O=C([O-])C1CCC[N@H+](CC(=O)NC2=CC=CC(C3=CNN=C3)=C2)C1	REAL300004683137	0	44	0.0	-53.16	341.91	7.29	-45.87
O=C([O-])C1CCC[N@@H+](CC(=O)NC2=CC=CC(C3=CNN=C3)=C2)C1	REAL300004683137	1	44	0.0	-53.43	347.39	7.27	-46.16
O=C([O-])C1=CC=C(C(=O)N2CC[N@H+](CC3=CC=CC=C3)C3(CCCCC3)C2)C=C1	REAL300004683179	0	57	0.0	-73.23	411.14	12.96	-60.27
O=C([O-])C1=CC=C(C(=O)N2CC[N@@H+](CC3=CC=CC=C3)C3(CCCCC3)C2)C=C1	REAL300004683179	1	57	0.0	-72.31	413.26	13.14	-59.17
O=C([O-])C1=CC=CC(C(=O)N2CC[N@H+](CC3=CC=CC=C3)C3(CCCCC3)C2)=C1	REAL300004683180	0	57	0.0	-79.52	413.13	13.13	-66.39
O=C([O-])C1=CC=CC(C(=O)N2CC[N@@H+](CC3=CC=CC=C3)C3(CCCCC3)C2)=C1	REAL300004683180	1	57	0.0	-84.01	409.18	12.88	-71.13
O=C([O-])C1=CC=C(C(=O)N2CC[N@H+](CC3=CC=CC=C3)C3(CCCCC3)C2)S1	REAL300004683181	0	54	0.0	-67.98	403.05	12.12	-55.86
O=C([O-])C1=CC=C(C(=O)N2CC[N@@H+](CC3=CC=CC=C3)C3(CCCCC3)C2)S1	REAL300004683181	1	54	0.0	-68.41	401.41	12.06	-56.35
O=C([O-])C1=CC=CC(C(=O)N2CC[N@H+](CC3=CC=CC=C3)C3(CCCCC3)C2)=N1	REAL300004683182	0	56	0.0	-54.05	405.51	12.03	-42.02
O=C([O-])C1=CC=CC(C(=O)N2CC[N@@H+](CC3=CC=CC=C3)C3(CCCCC3)C2)=N1	REAL300004683182	1	56	0.0	-53.66	405.88	12.01	-41.65
O=C([O-])C1=CC(C(=O)N2CC[N@H+](CC3=CC=CC=C3)C3(CCCCC3)C2)=CC=N1	REAL300004683183	0	56	0.0	-82.07	408.84	11.35	-70.72
O=C([O-])C1=CC(C(=O)N2CC[N@@H+](CC3=CC=CC=C3)C3(CCCCC3)C2)=CC=N1	REAL300004683183	1	56	0.0	-82.11	408.66	11.34	-70.77
O=C([O-])C1=CC=C(C(=O)N2CC[N@H+](CC3=CC=CC=C3)C3(CCCCC3)C2)O1	REAL300004683184	0	54	0.0	-59.66	393.90	11.72	-47.94
O=C([O-])C1=CC=C(C(=O)N2CC[N@@H+](CC3=CC=CC=C3)C3(CCCCC3)C2)O1	REAL300004683184	1	54	0.0	-59.38	396.13	11.78	-47.60
O=C([O-])C1(C(=O)N2CC[N@H+](CC3=CC=CC=C3)C3(CCCCC3)C2)CC1	REAL300004683185	0	54	0.0	-52.64	382.01	11.55	-41.09
O=C([O-])C1(C(=O)N2CC[N@@H+](CC3=CC=CC=C3)C3(CCCCC3)C2)CC1	REAL300004683185	1	54	0.0	-59.95	384.73	11.50	-48.45
O=C([O-])C1(C(=O)N2CC[N@H+](CC3=CC=CC=C3)C3(CCCCC3)C2)CC1	REAL300004683186	0	54	0.0	-52.64	382.01	11.55	-41.09
O=C([O-])C1(C(=O)N2CC[N@@H+](CC3=CC=CC=C3)C3(CCCCC3)C2)CC1	REAL300004683186	1	54	0.0	-59.95	384.73	11.50	-48.45
O=C([O-])C1CCCC(C(=O)N2CC[N@H+](CC3=CC=CC=C3)C3(CCCCC3)C2)C1	REAL300004683187	0	63	0.0	-86.63	426.83	13.11	-73.52
O=C([O-])C1CCCC(C(=O)N2CC[N@@H+](CC3=CC=CC=C3)C3(CCCCC3)C2)C1	REAL300004683187	1	63	0.0	-83.67	427.79	13.26	-70.41
O=C([O-])C1=CC=C(C(=O)N2CC[N@H+](CC3=CC=CC=C3)C3(CCCCC3)C2)C=N1	REAL300004683188	0	56	0.0	-72.54	407.58	11.24	-61.30
O=C([O-])C1=CC=C(C(=O)N2CC[N@@H+](CC3=CC=CC=C3)C3(CCCCC3)C2)C=N1	REAL300004683188	1	56	0.0	-75.37	408.80	11.37	-64.00
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O=C([O-])C1CCCN(CC(=O)NCC2=CC=CC=C2C[NH+]2CCC(O)CC2)C1	REAL300004683354	1	59	0.0	-70.76	435.84	6.45	-64.31
O=C([O-])[C@@H]1C[C@H]1C(=O)NCC1=CC=CC=C1C[NH+]1CCC(O)CC1	REAL300004683355	0	48	0.0	-70.79	371.37	6.89	-63.90
O=C([O-])C1CC12CC(C(=O)NCC1=CC=CC=C1C[NH+]1CCC(O)CC1)C2	REAL300004683356	0	55	0.0	-79.76	419.22	7.85	-71.91
O=C(NCC1=CC=CC=C1C[NH+]1CCC(O)CC1)[C@H]1C[C@@H](C(=O)[O-])C1	REAL300004683357	0	51	0.0	-71.22	390.28	6.50	-64.72
CC(C)[C@@]1(C(=O)[O-])C[C@@H]1C(=O)NCC1=CC=CC=C1C[NH+]1CCC(O)CC1	REAL300004683358	0	57	0.0	-75.19	424.25	9.59	-65.60
CC1=CC=C(C(=O)[O-])C=C1C(=O)NCC1=CC=CC=C1C[NH+]1CCC(O)CC1	REAL300004683359	0	54	0.0	-61.10	413.12	9.04	-52.06
CC1(C(=O)[O-])CC(C(=O)NCC2=CC=CC=C2C[NH+]2CCC(O)CC2)C1	REAL300004683360	0	54	0.0	-68.50	407.33	6.93	-61.57
O=C([O-])C1=C(C(=O)NCC2=CC=CC=C2C[NH+]2CCC(O)CC2)C=CS1	REAL300004683361	0	48	0.0	-73.89	384.49	8.42	-65.47
O=C([O-])C1=NNC(C(=O)NCC2=CC=CC=C2C[NH+]2CCC(O)CC2)=C1	REAL300004683362	0	48	0.0	-76.70	380.75	4.94	-71.76
CC1=C(C(=O)[O-])C=NC=C1C(=O)NCC1=CC=CC=C1C[NH+]1CCC(O)CC1	REAL300004683363	0	53	0.0	-72.17	401.85	7.19	-64.98
CCCC(C(=O)[O-])C(=O)NCC1=CC=CC=C1C[NH+]1CCC(O)CC1	REAL300004683364	0	53	0.0	-47.52	404.43	6.74	-40.78
CC1=CC(C(=O)[O-])=CC=C1C(=O)NCC1=CC=CC=C1C[NH+]1CCC(O)CC1	REAL300004683365	0	54	0.0	-74.26	413.08	9.04	-65.22
O=C([O-])C1CC2(C1)CC(C(=O)NCC1=CC=CC=C1C[NH+]1CCC(O)CC1)C2	REAL300004683366	0	58	0.0	-78.55	439.12	8.37	-70.18
COC1=CC(C(=O)[O-])=NC(C(=O)NCC2=CC=CC=C2C[NH+]2CCC(O)CC2)=C1	REAL300004683367	0	54	0.0	-56.97	424.79	6.09	-50.88
CN1C(C(=O)[O-])=CC=C1C(=O)NCC1=CC=CC=C1C[NH+]1CCC(O)CC1	REAL300004683368	0	52	0.0	-73.55	400.43	6.77	-66.78
O=C([O-])C1(C(=O)NCC2=CC=CC=C2C[NH+]2CCC(O)CC2)CC=CC1	REAL300004683369	0	52	0.0	-65.01	394.65	7.04	-57.97
O=C([O-])CCC1=CC=C(C(=O)NCC2=CC=CC=C2C[NH+]2CCC(O)CC2)C=C1	REAL300004683370	0	57	0.0	-72.81	440.27	9.98	-62.83
CC1=NNC(C(=O)NCC2=CC=CC=C2C[NH+]2CCC(O)CC2)=C1C(=O)[O-]	REAL300004683371	0	51	0.0	-72.29	392.42	6.32	-65.97
O=C([O-])CC1(CC(=O)NCC2=CC=CC=C2C[NH+]2CCC(O)CC2)CC1	REAL300004683372	0	54	0.0	-70.91	406.82	8.15	-62.76
O=C([O-])C1=NC(C(=O)NCC2=CC=CC=C2C[NH+]2CCC(O)CC2)=CS1	REAL300004683373	0	47	0.0	-57.36	386.37	5.56	-51.80
COC(C(=O)[O-])C(=O)NCC1=CC=CC=C1C[NH+]1CCC(O)CC1	REAL300004683374	0	48	0.0	-63.02	372.72	6.12	-56.90
C[C@]1(C(=O)NCC2=CC=CC=C2C[NH+]2CCC(O)CC2)C[C@H]1C(=O)[O-]	REAL300004683375	0	51	0.0	-79.79	394.70	6.74	-73.05
CC1=C(C(=O)NCC2=CC=CC=C2C[NH+]2CCC(O)CC2)C=C(C(=O)[O-])S1	REAL300004683376	0	51	0.0	-62.28	406.18	8.34	-53.94
O=C([O-])C1=NC=CC=C1CCC(=O)NCC1=CC=CC=C1C[NH+]1CCC(O)CC1	REAL300004683377	0	56	0.0	-79.99	430.35	7.87	-72.12
O=C([O-])C12CC(C(=O)NCC3=CC=CC=C3C[NH+]3CCC(O)CC3)(C1)OC2	REAL300004683378	0	53	0.0	-67.84	408.40	5.09	-62.75
CC(C(=O)[O-])C(=O)NCC1=CC=CC=C1C[NH+]1CCC(O)CC1	REAL300004683379	0	47	0.0	-71.07	357.73	7.11	-63.96
O=C([O-])C1=CC=C(/C=C/C(=O)NCC2=CC=CC=C2C[NH+]2CCC(O)CC2)C=C1	REAL300004683380	0	55	0.0	-77.93	431.41	9.70	-68.23
CC1CC1(C(=O)[O-])C(=O)NCC1=CC=CC=C1C[NH+]1CCC(O)CC1	REAL300004683381	0	51	0.0	-45.53	384.63	6.79	-38.74
O=C([O-])C1(C(=O)NCC2=CC=CC=C2C[NH+]2CCC(O)CC2)CC2(CCC2)C1	REAL300004683382	0	58	0.0	-61.63	429.26	8.22	-53.41
CN1N=CC(C(=O)[O-])=C1C(=O)NCC1=CC=CC=C1C[NH+]1CCC(O)CC1	REAL300004683383	0	51	0.0	-82.43	403.99	4.96	-77.47
O=C([O-])C1=COC2=C1NC(C(=O)NCC1=CC=CC=C1C[NH+]1CCC(O)CC1)=C2	REAL300004683384	0	52	0.0	-65.16	413.44	6.66	-58.50
CC1=C(C(=O)[O-])C=CC=C1C(=O)NCC1=CC=CC=C1C[NH+]1CCC(O)CC1	REAL300004683385	0	54	0.0	-78.51	407.13	9.05	-69.46
O=C([O-])C1=CC=C(C=CC(=O)NCC2=CC=CC=C2C[NH+]2CCC(O)CC2)C=N1	REAL300004683386	0	54	0.0	-79.40	427.17	7.91	-71.49
C=C1CCC1(C(=O)[O-])C(=O)NCC1=CC=CC=C1C[NH+]1CCC(O)CC1	REAL300004683387	0	52	0.0	-46.42	398.34	6.98	-39.44
O=C([O-])C1=CSC(C(=O)NCC2=CC=CC=C2C[NH+]2CCC(O)CC2)=C1	REAL300004683388	0	48	0.0	-75.62	390.14	7.51	-68.11
O=C([O-])[C@H]1[C@@H]2CC[C@@H](O2)[C@H]1C(=O)NCC1=CC=CC=C1C[NH+]1CCC(O)CC1	REAL300004683389	0	56	0.0	-78.26	420.25	6.09	-72.17
CC(C)[C@]1(C(=O)NCC2=CC=CC=C2C[NH+]2CCC(O)CC2)C[C@H]1C(=O)[O-]	REAL300004683390	0	57	0.0	-84.29	423.80	7.45	-76.84
CC1=CC(C(=O)[O-])=CC=C1CC(=O)NCC1=CC=CC=C1C[NH+]1CCC(O)CC1	REAL300004683391	0	57	0.0	-88.74	437.95	9.55	-79.19
O=C([O-])C1=CSC(CC(=O)NCC2=CC=CC=C2C[NH+]2CCC(O)CC2)=C1	REAL300004683392	0	51	0.0	-79.04	412.87	8.22	-70.82
CC1(C)[C@H](C(=O)[O-])[C@@H]1C(=O)NCC1=CC=CC=C1C[NH+]1CCC(O)CC1	REAL300004683393	0	54	0.0	-72.97	403.81	8.01	-64.96
CCC(CO)[NH+]1CCN(C(=O)C2=CC=C(C(=O)[O-])C=C2)CC1	REAL300004683443	1	44	0.0	-72.62	325.97	5.73	-66.89
CCC(CO)[NH+]1CCN(C(=O)C2=CC=CC(OCC(=O)[O-])=C2)CC1	REAL300004683444	1	48	0.0	-83.21	356.69	6.05	-77.16
CCC(CO)[NH+]1CCN(C(=O)C2=CC=CC(C(=O)[O-])=C2)CC1	REAL300004683445	1	44	0.0	-82.18	325.06	5.75	-76.43
CCC(CO)[NH+]1CCN(C(=O)C2=CC=C(C(=O)[O-])S2)CC1	REAL300004683446	1	41	0.0	-66.97	317.62	4.86	-62.11
CCC(CO)[NH+]1CCN(C(=O)C2=CC=CC(C(=O)[O-])=N2)CC1	REAL300004683447	1	43	0.0	-53.34	322.69	4.76	-48.58
CCC(CO)[NH+]1CCN(C(=O)C2=CC=CC=C2SC(C)C(=O)[O-])CC1	REAL300004683448	1	51	0.0	-73.10	384.14	7.57	-65.53
CCOC1=CC(C(=O)N2CC[NH+](C(CC)CO)CC2)=CC=C1OCC(=O)[O-]	REAL300004683449	1	55	0.0	-79.77	407.67	6.65	-73.12
CCC(CO)[NH+]1CCN(C(=O)CCC2=CC=C(C(=O)[O-])C=C2)CC1	REAL300004683450	0	50	0.0	-78.13	374.13	7.59	-70.54
CCC(CO)[NH+]1CCN(C(=O)C2=CC=NC(C(=O)[O-])=C2)CC1	REAL300004683451	1	43	0.0	-85.03	321.83	3.95	-81.08
CCC(CO)[NH+]1CCN(C(=O)C=CC2=CC=C(C(=O)[O-])C=C2)CC1	REAL300004683452	0	48	0.0	-78.86	361.07	7.29	-71.57
CCC(CO)[NH+]1CCN(C(=O)CNS(=O)(=O)C2=CC=C(C(=O)[O-])C=C2)CC1	REAL300004683453	0	52	0.0	-75.07	406.74	2.40	-72.67
CCC(CO)[NH+]1CCN(C(=O)C2=CC(C(=O)[O-])=CC([N+](=O)[O-])=C2)CC1	REAL300004683454	1	46	0.0	-60.34	353.68	6.37	-53.97
CCC(CO)[NH+]1CCN(C(=O)C2=CC(C(=O)[O-])=CC([N+](=O)[O-])=C2)CC1	REAL300004683455	1	46	0.0	-60.34	353.68	6.37	-53.97
CCC(CO)[NH+]1CCN(C(=O)C2=CC=C(N3N=CC(C(=O)[O-])=C3C)C=C2)CC1	REAL300004683456	1	54	0.0	-80.31	401.14	7.33	-72.98
CCC(CO)[NH+]1CCN(C(=O)C2=CC(C(=O)[O-])=NN2C2=CC=CC=C2)CC1	REAL300004683457	1	51	0.0	-72.44	381.94	6.83	-65.61
CCC(CO)[NH+]1CCN(C(=O)CCC2=CC=CC=C2C(=O)[O-])CC1	REAL300004683458	0	50	0.0	-65.71	365.28	7.37	-58.34
CCC(CO)[NH+]1CCN(C(=O)C2=CC(C)=C(OCC(=O)[O-])C(C)=C2)CC1	REAL300004683459	1	54	0.0	-77.09	400.69	7.58	-69.51
CCC(CO)[NH+]1CCN(C(=O)CC2=CC=CC(C(=O)[O-])=C2)CC1	REAL300004683460	0	47	0.0	-86.22	352.69	6.74	-79.48
CCC(CO)[NH+]1CCN(C(=O)C2CCCC(C(=O)[O-])C2)CC1	REAL300004683461	1	50	0.0	-80.21	349.43	6.05	-74.16
CCC(CO)[NH+]1CCN(C(=O)C2=CC=C(C(=O)[O-])N=C2)CC1	REAL300004683462	1	43	0.0	-73.00	321.42	3.84	-69.16
CCC(CO)[NH+]1CCN(C(=O)C2=CC=C(C(=O)[O-])C=N2)CC1	REAL300004683463	1	43	0.0	-58.96	321.67	4.84	-54.12
CCC(CO)[NH+]1CCN(C(=O)CC(C)(C)CC(=O)[O-])CC1	REAL300004683464	0	49	0.0	-71.86	337.18	5.50	-66.36
CCC(CO)[NH+]1CCN(C(=O)C2=CC=C(C(=O)[O-])C=C2F)CC1	REAL300004683465	1	44	0.0	-73.05	330.01	5.73	-67.32
CCC(CO)[NH+]1CCN(C(=O)C2=CN=C(C(=O)[O-])C=N2)CC1	REAL300004683466	1	42	0.0	-65.59	316.96	3.01	-62.58
CCC(CO)[NH+]1CCN(C(=O)[C@H]2CC[C@H](C(=O)[O-])CC2)CC1	REAL300004683467	1	50	0.0	-72.70	349.92	6.03	-66.67
CCC(CO)[NH+]1CCN(C(=O)C2CCC(C(=O)[O-])CC2)CC1	REAL300004683468	1	50	0.0	-78.43	343.76	5.90	-72.53
CCC(CO)[NH+]1CCN(C(=O)CC2=CC=C(C(=O)[O-])C=C2)CC1	REAL300004683469	0	47	0.0	-85.05	352.48	6.82	-78.23
CCC(CO)[NH+]1CCN(C(=O)CN2C=C(C(=O)[O-])N=N2)CC1	REAL300004683470	1	43	0.0	-89.99	329.87	2.68	-87.31
CCC(CO)[NH+]1CCN(C(=O)C2=CC=C(C(=O)[O-])C(C)=N2)CC1	REAL300004683471	1	46	0.0	-62.05	342.10	5.43	-56.62
CCC(CO)[NH+]1CCN(C(=O)C2=CC(Br)=CC(C(=O)[O-])=C2)CC1	REAL300004683472	1	44	0.0	-74.66	346.93	6.29	-68.37
CCC(CO)[NH+]1CCN(C(=O)C2=CC=C(C(=O)[O-])C=C2)CC1	REAL300004683473	1	44	0.0	-72.62	325.97	5.73	-66.89
CCC(CO)[NH+]1CCN(C(=O)C2=CC=CC(CC(=O)[O-])=C2)CC1	REAL300004683474	1	47	0.0	-76.52	347.80	6.54	-69.98
CCC(CO)[NH+]1CCN(C(=O)C2=CC=CC=C2C2=CC=CC=C2C(=O)[O-])CC1	REAL300004683475	0	54	0.0	-64.48	393.12	8.76	-55.72
CCC(CO)[NH+]1CCN(C(=O)C2=C(CC(=O)[O-])OC=C2)CC1	REAL300004683476	1	44	0.0	-72.27	326.88	4.78	-67.49
CCC(CO)[NH+]1CCN(C(=O)C2=C(CC(=O)[O-])OC=C2C)CC1	REAL300004683477	1	47	0.0	-44.06	348.34	5.32	-38.74
CCC(CO)[NH+]1CCN(C(=O)C2=CC(C(=O)[O-])=CC=N2)CC1	REAL300004683478	1	43	0.0	-70.35	321.97	4.87	-65.48
CCC(CO)[NH+]1CCN(C(=O)CC2CCC(C(=O)[O-])CC2)CC1	REAL300004683479	0	53	0.0	-68.12	364.11	6.77	-61.35
CCC(CO)[NH+]1CCN(C(=O)C23CCC(C(=O)[O-])(CC2)C3)CC1	REAL300004683480	1	51	0.0	-84.67	353.65	6.16	-78.51
CCC(CO)[NH+]1CCN(C(=O)C23CCC(C(=O)[O-])(CC2)CC3)CC1	REAL300004683481	1	54	0.0	-75.71	362.74	6.40	-69.31
CCC(CO)[NH+]1CCN(C(=O)CC(C)(C)CC(=O)[O-])CC1	REAL300004683482	0	49	0.0	-71.86	337.18	5.50	-66.36
CCC(CO)[NH+]1CCN(C(=O)C2=CC=NC3=C(C(=O)[O-])C=NN32)CC1	REAL300004683483	1	46	0.0	-85.85	356.53	4.80	-81.05
CCC(CO)[NH+]1CCN(C(=O)C2=C(CC(=O)[O-])C3=CC=CC=C3N2)CC1	REAL300004683484	1	51	0.0	-70.77	382.12	6.36	-64.41
CCC(CO)[NH+]1CCN(C(=O)CC2CCCC3=CC=C(C(=O)[O-])C=C32)CC1	REAL300004683485	0	57	0.0	-67.22	406.92	9.02	-58.20
CCC(CO)[NH+]1CCN(C(=O)C2=C(C)OC(C(=O)[O-])=C2)CC1	REAL300004683486	1	44	0.0	-64.90	326.71	4.91	-59.99
CCC(CO)[NH+]1CCN(C(=O)C2=CC(C)=C(C(=O)[O-])O2)CC1	REAL300004683487	1	44	0.0	-59.66	329.23	4.96	-54.70
CCC(CO)[NH+]1CCN(C(=O)CN2C=C(C(=O)[O-])C=N2)CC1	REAL300004683488	1	44	0.0	-85.13	334.74	4.17	-80.96
CCC(CO)[NH+]1CCN(C(=O)C2=CC=C(C=CC(=O)[O-])O2)CC1	REAL300004683489	1	45	0.0	-60.50	344.15	5.63	-54.87
CCC(CO)[NH+]1CCN(C(=O)C2(C(=O)[O-])CC3(CCC3)C2)CC1	REAL300004683490	1	51	0.0	-54.52	354.43	6.40	-48.12
CCC(CO)[NH+]1CCN(C(=O)C2=CC=C(OCC(=O)[O-])C=C2)CC1	REAL300004683491	1	48	0.0	-73.12	356.11	6.03	-67.09
CCC(CO)[NH+]1CCN(C(=O)C2CC(C(=O)[O-])=NN2C2=CC=CC=C2)CC1	REAL300004683492	1	53	0.0	-85.60	395.56	6.61	-78.99
CCC(CO)[NH+]1CCN(C(=O)CCSCC(=O)[O-])CC1	REAL300004683493	0	44	0.0	-70.25	337.86	5.27	-64.98
CCC(CO)[NH+]1CCN(C(=O)C2=CC=C(C(=O)[O-])C=N2)CC1	REAL300004683494	1	43	0.0	-58.96	321.67	4.84	-54.12
CCC(CO)[NH+]1CCN(C(=O)C2=CC(C(=O)[O-])=NN2C)CC1	REAL300004683495	1	44	0.0	-67.92	325.72	3.48	-64.44
CCC(CO)[NH+]1CCN(C(=O)[C@H]2C[C@@H](C)[C@H](C(=O)[O-])O2)CC1	REAL300004683496	1	48	0.0	-79.66	346.43	5.46	-74.20
CCC(CO)[NH+]1CCN(C(=O)C(C)(C)CCC(=O)[O-])CC1	REAL300004683497	1	49	0.0	-78.48	336.75	5.08	-73.40
CCC(CO)[NH+]1CCN(C(=O)C2=CC=C(CC(=O)[O-])C=C2)CC1	REAL300004683498	1	47	0.0	-71.46	348.14	6.51	-64.95
CCC(CO)[NH+]1CCN(C(=O)C2=CC=C(C=CC(=O)[O-])C=C2)CC1	REAL300004683499	1	48	0.0	-74.93	357.20	7.02	-67.91
CCC(CO)[NH+]1CCN(C(=O)C=CC2=CC(C(=O)[O-])=CO2)CC1	REAL300004683500	0	45	0.0	-74.16	345.39	5.51	-68.65
CCC(CO)[NH+]1CCN(C(=O)C2=CC=CC=C2CCC(=O)[O-])CC1	REAL300004683501	1	50	0.0	-68.18	367.25	7.24	-60.94
CCC(CO)[NH+]1CCN(C(=O)COCC2=C(C(=O)[O-])N=CO2)CC1	REAL300004683502	1	47	0.0	-82.75	360.83	1.87	-80.88
CCC(CO)[NH+]1CCN(C(=O)C=CC2=CC=C(C(=O)[O-])O2)CC1	REAL300004683503	0	45	0.0	-66.57	347.24	5.88	-60.69
CCC(CO)[NH+]1CCN(C(=O)C2=CC=C(C)C(C(=O)[O-])=C2)CC1	REAL300004683504	1	47	0.0	-80.79	343.03	6.26	-74.53
CCC(CO)[NH+]1CCN(C(=O)C2=CN=CC(C(=O)[O-])=C2)CC1	REAL300004683505	1	43	0.0	-74.58	321.26	3.81	-70.77
CCC(CO)[NH+]1CCN(C(=O)C2=CC(C(=O)[O-])=CN=C2C)CC1	REAL300004683506	1	46	0.0	-60.56	341.41	4.59	-55.97
CCC(CO)[NH+]1CCN(C(=O)CN2C=CC(C(=O)[O-])=N2)CC1	REAL300004683507	1	44	0.0	-98.02	334.16	4.23	-93.79
CCC(CO)[NH+]1CCN(C(=O)CCCN2C=CC(C(=O)[O-])=N2)CC1	REAL300004683508	0	50	0.0	-92.51	377.71	5.61	-86.90
CCC(CO)[NH+]1CCN(C(=O)[C@H]2CC[C@@H](CCC(=O)[O-])O2)CC1	REAL300004683509	1	51	0.0	-84.91	368.94	5.88	-79.03
CCC(CO)[NH+]1CCN(C(=O)CC[C@@H]2C[C@H](C(=O)[O-])CO2)CC1	REAL300004683510	0	51	0.0	-72.50	369.96	4.95	-67.55
CCC(CO)[NH+]1CCN(C(=O)C2=C(C)C=C(C(=O)[O-])O2)CC1	REAL300004683511	1	44	0.0	-56.06	328.95	5.10	-50.96
CCC(CO)[NH+]1CCN(C(=O)[C@@H]2C3C=CC(CC3)[C@@H]2C(=O)[O-])CC1	REAL300004683512	1	52	0.0	-64.96	358.22	7.18	-57.78
CCC(CO)[NH+]1CCN(C(=O)[C@H]2CCCC[C@H]2C(=O)[O-])CC1	REAL300004683513	1	50	0.0	-70.61	338.66	6.57	-64.04
CCC(CO)N1CCN(C(=O)C[N@@H+]2CCCC(C(=O)[O-])C2)CC1	REAL300004683514	0	52	0.0	-45.79	370.42	4.40	-41.39
CCC(CO)N1CCN(C(=O)C[N@H+]2CCCC(C(=O)[O-])C2)CC1	REAL300004683514	1	52	0.0	-44.65	366.03	3.33	-41.32
CCC(CO)[NH+]1CCN(C(=O)C2(C(=O)[O-])CC2C2=CC=CC=C2)CC1	REAL300004683515	1	51	0.0	-53.96	367.88	7.63	-46.33
CCC(CO)[NH+]1CCN(C(=O)C2=C(CC(=O)[O-])C3=CC=CC=C3N2)CC1	REAL300004683516	1	51	0.0	-70.77	382.12	6.36	-64.41
CCC(CO)[NH+]1CCN(C(=O)CN2C=C(C(=O)[O-])C3=CC=CC=C32)CC1	REAL300004683517	1	51	0.0	-94.76	385.52	8.18	-86.58
CCC(CO)[NH+]1CCN(C(=O)C2CC3(CC3C(=O)[O-])C2)CC1	REAL300004683518	1	48	0.0	-84.81	350.81	6.41	-78.40
CCC(CO)[NH+]1CCN(C(=O)[C@H]2C[C@]2(C(=O)[O-])C(C)C)CC1	REAL300004683519	1	50	0.0	-86.49	351.87	7.10	-79.39
CCC(CO)[NH+]1CCN(C(=O)C2=CC(C(=O)[O-])=CC=C2C)CC1	REAL300004683520	1	47	0.0	-62.67	346.19	6.41	-56.26
CCC(CO)[NH+]1CCN(C(=O)C2=C(C(=O)[O-])SC=C2)CC1	REAL300004683521	1	41	0.0	-72.66	315.90	5.67	-66.99
CCC(CO)[NH+]1CCN(C(=O)C2=CN=CC(C(=O)[O-])=C2C)CC1	REAL300004683522	1	46	0.0	-69.51	336.20	4.47	-65.04
CCC(CO)[NH+]1CCN(C(=O)C2=CC=C(C(=O)[O-])C=C2C)CC1	REAL300004683523	1	47	0.0	-72.54	346.27	6.44	-66.10
CCC(CO)[NH+]1CCN(C(=O)C2=CC=C(C(=O)[O-])C=C2Cl)CC1	REAL300004683524	1	44	0.0	-71.67	338.21	6.16	-65.51
CCC(CO)[NH+]1CCN(C(=O)C2CC3(CC(C(=O)[O-])C3)C2)CC1	REAL300004683525	1	51	0.0	-76.01	368.61	6.90	-69.11
CCC(CO)[NH+]1CCN(C(=O)C2=CC(OC)=CC(C(=O)[O-])=N2)CC1	REAL300004683526	1	47	0.0	-53.55	352.24	4.15	-49.40
CCC(CO)[NH+]1CCN(C(=O)C2=CC=C(C(=O)[O-])N2C)CC1	REAL300004683527	1	45	0.0	-73.21	326.41	4.96	-68.25
CCC(CO)[NH+]1CCN(C(=O)C2=CC=C(CCC(=O)[O-])C=C2)CC1	REAL300004683528	1	50	0.0	-72.46	369.54	7.31	-65.15
CCC(CO)[NH+]1CCN(C(=O)C2=C(C(=O)[O-])C(C)=NN2)CC1	REAL300004683529	1	44	0.0	-58.96	329.88	2.75	-56.21
CCC(CO)[NH+]1CCN(C(=O)C2CC3(C2)C(C(=O)[O-])C3(F)F)CC1	REAL300004683530	1	48	0.0	-86.11	361.23	6.58	-79.53
CCC(CO)[NH+]1CCN(C(=O)C2=CSC(C(=O)[O-])=N2)CC1	REAL300004683531	1	40	0.0	-47.19	313.92	3.73	-43.46
CCC(CO)[NH+]1CCN(C(=O)C2=C(C)SC(C(=O)[O-])=C2)CC1	REAL300004683532	1	44	0.0	-61.01	334.95	5.60	-55.41
CCC(CO)[NH+]1CCN(C(=O)C2=CC(OC)=CC(C(=O)[O-])=C2Cl)CC1	REAL300004683534	1	48	0.0	-72.14	368.68	5.42	-66.72
CCC(CO)[NH+]1CCN(C(=O)C2=C(F)C=CC(C(=O)[O-])=C2C)CC1	REAL300004683535	1	47	0.0	-62.29	355.96	6.46	-55.83
CCC(CO)[NH+]1CCN(C(=O)CCC2=CC=CN=C2C(=O)[O-])CC1	REAL300004683537	0	49	0.0	-69.23	360.79	5.61	-63.62
CCC(CO)[NH+]1CCN(C(=O)C23CC(C(=O)[O-])(C2)CO3)CC1	REAL300004683538	1	46	0.0	-66.65	335.74	3.93	-62.72
CCC(CO)[NH+]1CCN(C(=O)/C=C/C2=CC=C(C(=O)[O-])C=C2)CC1	REAL300004683539	0	48	0.0	-78.83	361.14	7.28	-71.55
CCC(CO)[NH+]1CCN(C(=O)C2(C(=O)[O-])CC3(CCC3)C2)CC1	REAL300004683540	1	51	0.0	-54.52	354.43	6.40	-48.12
CCC(CO)[NH+]1CCN(C(=O)C2=C(C(=O)[O-])C=NN2C)CC1	REAL300004683541	1	44	0.0	-72.56	333.98	3.52	-69.04
CCC(CO)[NH+]1CCN(C(=O)C2=CC3=C(N2)C(C(=O)[O-])=CS3)CC1	REAL300004683542	1	45	0.0	-63.87	350.21	5.30	-58.57
CCC(CO)[NH+]1CCN(C(=O)C2=CC3=C(C=C(C(=O)[O-])S3)N2)CC1	REAL300004683543	1	45	0.0	-75.73	349.47	5.40	-70.33
CCC(CO)[NH+]1CCN(C(=O)C2=CC3=C(N2)C(C(=O)[O-])=CO3)CC1	REAL300004683544	1	45	0.0	-65.70	340.54	4.41	-61.29
CCC(CO)[NH+]1CCN(C(=O)C2=CC=CC(C(=O)[O-])=C2C)CC1	REAL300004683545	1	47	0.0	-75.25	341.06	6.23	-69.02
CCC(CO)[NH+]1CCN(C(=O)C=CC2=CC=C(C(=O)[O-])N=C2)CC1	REAL300004683546	0	47	0.0	-79.21	356.77	5.47	-73.74
CCC(CO)[NH+]1CCN(C(=O)C2=CC(C(=O)[O-])=CS2)CC1	REAL300004683547	1	41	0.0	-78.25	320.33	4.90	-73.35
CCC(CO)[NH+]1CCN(C(=O)[C@@H]2[C@H]3CC[C@H](O3)[C@@H]2C(=O)[O-])CC1	REAL300004683548	1	49	0.0	-65.21	347.17	4.40	-60.81
CCC(CO)[NH+]1CCN(C(=O)C2=CC=CC3=C(C(=O)[O-])C=CC=C23)CC1	REAL300004683549	0	50	0.0	-77.44	367.19	7.82	-69.62
CCC(CO)[NH+]1CCN(C(=O)[C@@]2(C(C)C)C[C@H]2C(=O)[O-])CC1	REAL300004683550	1	50	0.0	-73.48	345.77	6.47	-67.01
CCC(CO)[NH+]1CCN(C(=O)CC2=CC=C(C(=O)[O-])C=C2C)CC1	REAL300004683551	0	50	0.0	-87.05	369.19	7.28	-79.77
CCC(CO)[NH+]1CCN(C(=O)CC2=CC(C(=O)[O-])=CS2)CC1	REAL300004683552	0	44	0.0	-80.16	344.00	5.94	-74.22
CCC(CO)[NH+]1CCN(C(=O)CC2=CC=C(C(=O)[O-])C(F)=C2)CC1	REAL300004683553	0	47	0.0	-91.72	357.23	6.79	-84.93
CCC(CO)[NH+]1CCN(C(=O)C2=C3CCCCC3=C(C(=O)[O-])S2)CC1	REAL300004683554	1	51	0.0	-68.89	373.41	7.18	-61.71
CCC(CO)[NH+]1CCN(C(=O)C23CCC(C(=O)[O-])(CC2)CC3)CC1	REAL300004683555	1	54	0.0	-75.71	362.74	6.40	-69.31
CN1C=C(C(CO)NC(=O)C[N@@H+]2CCCC(C(=O)[O-])C2)C=N1	REAL300004683598	0	44	0.0	-51.11	347.39	2.71	-48.40
CN1C=C(C(CO)NC(=O)C[N@H+]2CCCC(C(=O)[O-])C2)C=N1	REAL300004683598	1	44	0.0	-51.89	348.58	2.74	-49.15
O=C([O-])C1CCC[N@H+](CC(=O)N2CCN(CC(F)(F)F)C3=CC=CC=C32)C1	REAL300004683758	0	49	0.0	-51.89	375.08	9.12	-42.77
O=C([O-])C1CCC[N@@H+](CC(=O)N2CCN(CC(F)(F)F)C3=CC=CC=C32)C1	REAL300004683758	1	49	0.0	-50.01	368.57	9.12	-40.89
O=C([O-])C1CCC[N@H+](CC(=O)N2CCN(CC3CC3)C3=CC=CC=C32)C1	REAL300004683859	0	53	0.0	-50.34	387.70	10.11	-40.23
O=C([O-])C1CCC[N@@H+](CC(=O)N2CCN(CC3CC3)C3=CC=CC=C32)C1	REAL300004683859	1	53	0.0	-49.64	384.00	9.89	-39.75
CCC[N@H+](C)CC1CCN(C(=O)C2=CC=C(C(=O)[O-])C=C2)C1	REAL300004683901	0	46	0.0	-78.37	349.31	9.36	-69.01
CCC[N@@H+](C)CC1CCN(C(=O)C2=CC=C(C(=O)[O-])C=C2)C1	REAL300004683901	1	46	0.0	-78.58	349.11	9.35	-69.23
CCC[N@H+](C)CC1CCN(C(=O)C2=CC=CC(OCC(=O)[O-])=C2)C1	REAL300004683902	0	50	0.0	-70.26	380.57	9.62	-60.64
CCC[N@@H+](C)CC1CCN(C(=O)C2=CC=CC(OCC(=O)[O-])=C2)C1	REAL300004683902	1	50	0.0	-83.80	380.57	9.65	-74.15
CCC[N@H+](C)CC1CCN(C(=O)C2=CC=CC(C(=O)[O-])=C2)C1	REAL300004683903	0	46	0.0	-69.70	349.51	9.35	-60.35
CCC[N@@H+](C)CC1CCN(C(=O)C2=CC=CC(C(=O)[O-])=C2)C1	REAL300004683903	1	46	0.0	-87.74	349.47	9.35	-78.39
CCC[N@H+](C)CC1CCN(C(=O)C2=CC=C(C(=O)[O-])S2)C1	REAL300004683904	0	43	0.0	-74.52	343.91	8.69	-65.83
CCC[N@@H+](C)CC1CCN(C(=O)C2=CC=C(C(=O)[O-])S2)C1	REAL300004683904	1	43	0.0	-74.56	343.98	8.70	-65.86
CCC[N@H+](C)CC1CCN(C(=O)C2=CC=CC(C(=O)[O-])=N2)C1	REAL300004683905	0	45	0.0	-69.13	349.98	8.51	-60.62
CCC[N@@H+](C)CC1CCN(C(=O)C2=CC=CC(C(=O)[O-])=N2)C1	REAL300004683905	1	45	0.0	-69.02	349.94	8.52	-60.50
CCC[N@H+](C)CC1CCN(C(=O)C2=CC=CC=C2SC(C)C(=O)[O-])C1	REAL300004683906	0	53	0.0	-78.52	408.84	11.22	-67.30
CCC[N@@H+](C)CC1CCN(C(=O)C2=CC=CC=C2SC(C)C(=O)[O-])C1	REAL300004683906	1	53	0.0	-78.82	408.39	11.23	-67.59
CCC[N@H+](C)CC1CCN(C(=O)C2=CC=C(OCC(=O)[O-])C(OCC)=C2)C1	REAL300004683907	0	57	0.0	-84.74	431.55	10.30	-74.44
CCC[N@@H+](C)CC1CCN(C(=O)C2=CC=C(OCC(=O)[O-])C(OCC)=C2)C1	REAL300004683907	1	57	0.0	-83.19	431.53	10.31	-72.88
CCC[N@H+](C)CC1CCN(C(=O)CCC2=CC=C(C(=O)[O-])C=C2)C1	REAL300004683908	0	52	0.0	-82.55	401.75	11.38	-71.17
CCC[N@@H+](C)CC1CCN(C(=O)CCC2=CC=C(C(=O)[O-])C=C2)C1	REAL300004683908	1	52	0.0	-82.33	401.84	11.38	-70.95
CCC[N@H+](C)CC1CCN(C(=O)C2=CC=NC(C(=O)[O-])=C2)C1	REAL300004683909	0	45	0.0	-89.56	345.58	7.63	-81.93
CCC[N@@H+](C)CC1CCN(C(=O)C2=CC=NC(C(=O)[O-])=C2)C1	REAL300004683909	1	45	0.0	-89.63	345.58	7.63	-82.00
CCC[N@H+](C)CC1CCN(C(=O)C=CC2=CC=C(C(=O)[O-])C=C2)C1	REAL300004683910	0	50	0.0	-79.80	389.19	11.03	-68.77
CCC[N@@H+](C)CC1CCN(C(=O)C=CC2=CC=C(C(=O)[O-])C=C2)C1	REAL300004683910	1	50	0.0	-79.85	389.20	11.03	-68.82
CCC[N@H+](C)CC1CCN(C(=O)CNS(=O)(=O)C2=CC=C(C(=O)[O-])C=C2)C1	REAL300004683911	0	54	0.0	-80.31	434.40	6.24	-74.07
CCC[N@@H+](C)CC1CCN(C(=O)CNS(=O)(=O)C2=CC=C(C(=O)[O-])C=C2)C1	REAL300004683911	1	54	0.0	-79.84	434.45	6.24	-73.60
CCC[N@H+](C)CC1CCN(C(=O)C2=CC(C(=O)[O-])=CC([N+](=O)[O-])=C2)C1	REAL300004683912	0	48	0.0	-66.60	377.66	10.02	-56.58
CCC[N@@H+](C)CC1CCN(C(=O)C2=CC(C(=O)[O-])=CC([N+](=O)[O-])=C2)C1	REAL300004683912	1	48	0.0	-66.67	377.61	10.00	-56.67
CCC[N@H+](C)CC1CCN(C(=O)C2=CC(C(=O)[O-])=CC([N+](=O)[O-])=C2)C1	REAL300004683913	0	48	0.0	-66.60	377.66	10.02	-56.58
CCC[N@@H+](C)CC1CCN(C(=O)C2=CC(C(=O)[O-])=CC([N+](=O)[O-])=C2)C1	REAL300004683913	1	48	0.0	-66.67	377.61	10.00	-56.67
CCC[N@H+](C)CC1CCN(C(=O)C2=CC=C(N3N=CC(C(=O)[O-])=C3C)C=C2)C1	REAL300004683914	0	56	0.0	-82.30	424.30	10.91	-71.39
CCC[N@@H+](C)CC1CCN(C(=O)C2=CC=C(N3N=CC(C(=O)[O-])=C3C)C=C2)C1	REAL300004683914	1	56	0.0	-82.44	424.10	10.90	-71.54
CCC[N@H+](C)CC1CCN(C(=O)C2=CC(C(=O)[O-])=NN2C2=CC=CC=C2)C1	REAL300004683915	0	53	0.0	-81.49	407.64	10.53	-70.96
CCC[N@@H+](C)CC1CCN(C(=O)C2=CC(C(=O)[O-])=NN2C2=CC=CC=C2)C1	REAL300004683915	1	53	0.0	-81.69	407.69	10.56	-71.13
CCC[N@H+](C)CC1CCN(C(=O)CCC2=CC=CC=C2C(=O)[O-])C1	REAL300004683916	0	52	0.0	-77.46	392.75	11.11	-66.35
CCC[N@@H+](C)CC1CCN(C(=O)CCC2=CC=CC=C2C(=O)[O-])C1	REAL300004683916	1	52	0.0	-76.71	392.88	11.10	-65.61
CCC[N@H+](C)CC1CCN(C(=O)C2=CC(C)=C(OCC(=O)[O-])C(C)=C2)C1	REAL300004683917	0	56	0.0	-80.05	422.33	11.10	-68.95
CCC[N@@H+](C)CC1CCN(C(=O)C2=CC(C)=C(OCC(=O)[O-])C(C)=C2)C1	REAL300004683917	1	56	0.0	-80.02	424.68	11.17	-68.85
CCC[N@H+](C)CC1CCN(C(=O)CC2=CC=CC(C(=O)[O-])=C2)C1	REAL300004683918	0	49	0.0	-87.48	380.35	10.56	-76.92
CCC[N@@H+](C)CC1CCN(C(=O)CC2=CC=CC(C(=O)[O-])=C2)C1	REAL300004683918	1	49	0.0	-87.01	380.40	10.57	-76.44
CCC[N@H+](C)CC1CCN(C(=O)C2CCCC(C(=O)[O-])C2)C1	REAL300004683919	0	52	0.0	-82.22	371.63	9.90	-72.32
CCC[N@@H+](C)CC1CCN(C(=O)C2CCCC(C(=O)[O-])C2)C1	REAL300004683919	1	52	0.0	-82.17	371.62	9.90	-72.27
CCC[N@H+](C)CC1CCN(C(=O)C2=CC=C(C(=O)[O-])N=C2)C1	REAL300004683920	0	45	0.0	-81.94	345.09	7.64	-74.30
CCC[N@@H+](C)CC1CCN(C(=O)C2=CC=C(C(=O)[O-])N=C2)C1	REAL300004683920	1	45	0.0	-82.05	345.02	7.63	-74.42
CCC[N@H+](C)CC1CCN(C(=O)C2=CC=C(C(=O)[O-])C=N2)C1	REAL300004683921	0	45	0.0	-69.79	349.29	8.51	-61.28
CCC[N@@H+](C)CC1CCN(C(=O)C2=CC=C(C(=O)[O-])C=N2)C1	REAL300004683921	1	45	0.0	-70.09	349.33	8.52	-61.57
CCC[N@H+](C)CC1CCN(C(=O)C2=CC=C(C(=O)[O-])C=C2F)C1	REAL300004683922	0	46	0.0	-75.63	359.28	9.59	-66.04
CCC[N@@H+](C)CC1CCN(C(=O)C2=CC=C(C(=O)[O-])C=C2F)C1	REAL300004683922	1	46	0.0	-75.75	359.35	9.57	-66.18
CCC[N@H+](C)CC1CCN(C(=O)C2=CN=C(C(=O)[O-])C=N2)C1	REAL300004683923	0	44	0.0	-72.56	344.86	6.65	-65.91
CCC[N@@H+](C)CC1CCN(C(=O)C2=CN=C(C(=O)[O-])C=N2)C1	REAL300004683923	1	44	0.0	-72.55	344.94	6.65	-65.90
CCC[N@H+](C)CC1CCN(C(=O)[C@H]2CC[C@H](C(=O)[O-])CC2)C1	REAL300004683924	0	52	0.0	-79.50	380.85	9.98	-69.52
CCC[N@@H+](C)CC1CCN(C(=O)[C@H]2CC[C@H](C(=O)[O-])CC2)C1	REAL300004683924	1	52	0.0	-77.86	379.47	9.98	-67.88
CCC[N@H+](C)CC1CCN(C(=O)C2CCC(C(=O)[O-])CC2)C1	REAL300004683925	0	52	0.0	-78.65	377.81	9.88	-68.77
CCC[N@@H+](C)CC1CCN(C(=O)C2CCC(C(=O)[O-])CC2)C1	REAL300004683925	1	52	0.0	-78.31	381.78	9.99	-68.32
CCC[N@H+](C)CC1CCN(C(=O)CC2=CC=C(C(=O)[O-])C=C2)C1	REAL300004683926	0	49	0.0	-89.41	380.35	10.58	-78.83
CCC[N@@H+](C)CC1CCN(C(=O)CC2=CC=C(C(=O)[O-])C=C2)C1	REAL300004683926	1	49	0.0	-89.19	380.40	10.58	-78.61
CCC[N@H+](C)CC1CCN(C(=O)CN2C=C(C(=O)[O-])N=N2)C1	REAL300004683927	0	45	0.0	-91.35	357.43	6.53	-84.82
CCC[N@@H+](C)CC1CCN(C(=O)CN2C=C(C(=O)[O-])N=N2)C1	REAL300004683927	1	45	0.0	-91.05	357.57	6.53	-84.52
CCC[N@H+](C)CC1CCN(C(=O)C2=CC=C(C(=O)[O-])C(C)=N2)C1	REAL300004683928	0	48	0.0	-70.04	365.68	8.99	-61.05
CCC[N@@H+](C)CC1CCN(C(=O)C2=CC=C(C(=O)[O-])C(C)=N2)C1	REAL300004683928	1	48	0.0	-70.13	365.57	9.02	-61.11
CCC[N@H+](C)CC1CCN(C(=O)C2=CC(Br)=CC(C(=O)[O-])=C2)C1	REAL300004683929	0	46	0.0	-66.83	370.78	9.94	-56.89
CCC[N@@H+](C)CC1CCN(C(=O)C2=CC(Br)=CC(C(=O)[O-])=C2)C1	REAL300004683929	1	46	0.0	-66.80	370.73	9.94	-56.86
CCC[N@H+](C)CC1CCN(C(=O)C2=CC=C(C(=O)[O-])C=C2)C1	REAL300004683930	0	46	0.0	-78.37	349.31	9.36	-69.01
CCC[N@@H+](C)CC1CCN(C(=O)C2=CC=C(C(=O)[O-])C=C2)C1	REAL300004683930	1	46	0.0	-78.58	349.11	9.35	-69.23
CCC[N@H+](C)CC1CCN(C(=O)C2=CC=CC(CC(=O)[O-])=C2)C1	REAL300004683931	0	49	0.0	-82.27	371.68	10.11	-72.16
CCC[N@@H+](C)CC1CCN(C(=O)C2=CC=CC(CC(=O)[O-])=C2)C1	REAL300004683931	1	49	0.0	-81.82	371.67	10.14	-71.68
CCC[N@H+](C)CC1CCN(C(=O)C2=CC=CC=C2C2=CC=CC=C2C(=O)[O-])C1	REAL300004683932	0	56	0.0	-64.53	419.06	12.65	-51.88
CCC[N@@H+](C)CC1CCN(C(=O)C2=CC=CC=C2C2=CC=CC=C2C(=O)[O-])C1	REAL300004683932	1	56	0.0	-66.53	418.72	12.62	-53.91
CCC[N@H+](C)CC1CCN(C(=O)C2=C(CC(=O)[O-])OC=C2)C1	REAL300004683933	0	46	0.0	-79.59	351.58	8.41	-71.18
CCC[N@@H+](C)CC1CCN(C(=O)C2=C(CC(=O)[O-])OC=C2)C1	REAL300004683933	1	46	0.0	-79.58	351.55	8.44	-71.14
CCC[N@H+](C)CC1CCN(C(=O)C2=C(CC(=O)[O-])OC=C2C)C1	REAL300004683934	0	49	0.0	-83.49	384.94	9.42	-74.07
CCC[N@@H+](C)CC1CCN(C(=O)C2=C(CC(=O)[O-])OC=C2C)C1	REAL300004683934	1	49	0.0	-64.66	378.41	9.23	-55.43
CCC[N@H+](C)CC1CCN(C(=O)C2=CC(C(=O)[O-])=CC=N2)C1	REAL300004683935	0	45	0.0	-76.52	349.44	8.53	-67.99
CCC[N@@H+](C)CC1CCN(C(=O)C2=CC(C(=O)[O-])=CC=N2)C1	REAL300004683935	1	45	0.0	-76.86	349.58	8.54	-68.32
CCC[N@H+](C)CC1CCN(C(=O)CC2CCC(C(=O)[O-])CC2)C1	REAL300004683936	0	55	0.0	-84.20	400.55	10.82	-73.38
CCC[N@@H+](C)CC1CCN(C(=O)CC2CCC(C(=O)[O-])CC2)C1	REAL300004683936	1	55	0.0	-84.14	400.54	10.82	-73.32
CCC[N@H+](C)CC1CCN(C(=O)C23CCC(C(=O)[O-])(CC2)C3)C1	REAL300004683937	0	53	0.0	-87.33	380.80	9.93	-77.40
CCC[N@@H+](C)CC1CCN(C(=O)C23CCC(C(=O)[O-])(CC2)C3)C1	REAL300004683937	1	53	0.0	-87.36	380.80	9.93	-77.43
CCC[N@H+](C)CC1CCN(C(=O)C23CCC(C(=O)[O-])(CC2)CC3)C1	REAL300004683938	0	56	0.0	-80.99	388.44	10.19	-70.80
CCC[N@@H+](C)CC1CCN(C(=O)C23CCC(C(=O)[O-])(CC2)CC3)C1	REAL300004683938	1	56	0.0	-80.97	388.25	10.22	-70.75
CCC[N@H+](C)CC1CCN(C(=O)C2=CC=NC3=C(C(=O)[O-])C=NN32)C1	REAL300004683939	0	48	0.0	-94.38	383.54	8.58	-85.80
CCC[N@@H+](C)CC1CCN(C(=O)C2=CC=NC3=C(C(=O)[O-])C=NN32)C1	REAL300004683939	1	48	0.0	-93.98	383.35	8.61	-85.37
CCC[N@H+](C)CC1CCN(C(=O)C2=C(CC(=O)[O-])C3=CC=CC=C3N2)C1	REAL300004683940	0	53	0.0	-91.28	402.36	10.69	-80.59
CCC[N@@H+](C)CC1CCN(C(=O)C2=C(CC(=O)[O-])C3=CC=CC=C3N2)C1	REAL300004683940	1	53	0.0	-91.10	402.37	10.68	-80.42
CCC[N@H+](C)CC1CCN(C(=O)CC2CCCC3=CC=C(C(=O)[O-])C=C32)C1	REAL300004683941	0	59	0.0	-78.58	434.65	12.79	-65.79
CCC[N@@H+](C)CC1CCN(C(=O)CC2CCCC3=CC=C(C(=O)[O-])C=C32)C1	REAL300004683941	1	59	0.0	-78.63	434.60	12.80	-65.83
CCC[N@H+](C)CC1CCN(C(=O)C2=C(C)OC(C(=O)[O-])=C2)C1	REAL300004683942	0	46	0.0	-72.92	354.03	8.66	-64.26
CCC[N@@H+](C)CC1CCN(C(=O)C2=C(C)OC(C(=O)[O-])=C2)C1	REAL300004683942	1	46	0.0	-72.93	354.10	8.66	-64.27
CCC[N@H+](C)CC1CCN(C(=O)C2=CC(C)=C(C(=O)[O-])O2)C1	REAL300004683943	0	46	0.0	-69.82	356.90	8.79	-61.03
CCC[N@@H+](C)CC1CCN(C(=O)C2=CC(C)=C(C(=O)[O-])O2)C1	REAL300004683943	1	46	0.0	-70.12	356.93	8.81	-61.31
CCC[N@H+](C)CC1CCN(C(=O)CN2C=C(C(=O)[O-])C=N2)C1	REAL300004683944	0	46	0.0	-87.68	362.40	8.01	-79.67
CCC[N@@H+](C)CC1CCN(C(=O)CN2C=C(C(=O)[O-])C=N2)C1	REAL300004683944	1	46	0.0	-87.44	362.44	8.02	-79.42
CCC[N@H+](C)CC1CCN(C(=O)C2=CC=C(C=CC(=O)[O-])O2)C1	REAL300004683945	0	47	0.0	-71.31	372.20	9.42	-61.89
CCC[N@@H+](C)CC1CCN(C(=O)C2=CC=C(C=CC(=O)[O-])O2)C1	REAL300004683945	1	47	0.0	-71.47	372.13	9.43	-62.04
CCC[N@H+](C)CC1CCN(C(=O)C2(C(=O)[O-])CC3(CCC3)C2)C1	REAL300004683946	0	53	0.0	-70.45	385.70	10.25	-60.20
CCC[N@@H+](C)CC1CCN(C(=O)C2(C(=O)[O-])CC3(CCC3)C2)C1	REAL300004683946	1	53	0.0	-72.47	384.51	10.17	-62.30
CCC[N@H+](C)CC1CCN(C(=O)C2=CC=C(OCC(=O)[O-])C=C2)C1	REAL300004683947	0	50	0.0	-77.27	380.45	9.63	-67.64
CCC[N@@H+](C)CC1CCN(C(=O)C2=CC=C(OCC(=O)[O-])C=C2)C1	REAL300004683947	1	50	0.0	-77.63	380.11	9.63	-68.00
CCC[N@H+](C)CC1CCN(C(=O)C2CC(C(=O)[O-])=NN2C2=CC=CC=C2)C1	REAL300004683948	0	55	0.0	-87.52	423.15	10.42	-77.10
CCC[N@@H+](C)CC1CCN(C(=O)C2CC(C(=O)[O-])=NN2C2=CC=CC=C2)C1	REAL300004683948	1	55	0.0	-89.14	423.20	10.40	-78.74
CCC[N@H+](C)CC1CCN(C(=O)CCSCC(=O)[O-])C1	REAL300004683949	0	46	0.0	-76.66	365.51	9.09	-67.57
CCC[N@@H+](C)CC1CCN(C(=O)CCSCC(=O)[O-])C1	REAL300004683949	1	46	0.0	-76.37	365.56	9.10	-67.27
CCC[N@H+](C)CC1CCN(C(=O)C2=CC=C(C(=O)[O-])C=N2)C1	REAL300004683950	0	45	0.0	-69.79	349.29	8.51	-61.28
CCC[N@@H+](C)CC1CCN(C(=O)C2=CC=C(C(=O)[O-])C=N2)C1	REAL300004683950	1	45	0.0	-70.09	349.33	8.52	-61.57
CCC[N@H+](C)CC1CCN(C(=O)C2=CC(C(=O)[O-])=NN2C)C1	REAL300004683951	0	46	0.0	-78.06	351.55	7.17	-70.89
CCC[N@@H+](C)CC1CCN(C(=O)C2=CC(C(=O)[O-])=NN2C)C1	REAL300004683951	1	46	0.0	-77.92	351.32	7.19	-70.73
CCC[N@H+](C)CC1CCN(C(=O)[C@H]2C[C@@H](C)[C@H](C(=O)[O-])O2)C1	REAL300004683952	0	50	0.0	-87.27	372.99	9.25	-78.02
CCC[N@@H+](C)CC1CCN(C(=O)[C@H]2C[C@@H](C)[C@H](C(=O)[O-])O2)C1	REAL300004683952	1	50	0.0	-87.27	373.27	9.25	-78.02
CCC[N@H+](C)CC1CCN(C(=O)C2=CC=C(CC(=O)[O-])C=C2)C1	REAL300004683953	0	49	0.0	-75.38	371.49	10.13	-65.25
CCC[N@@H+](C)CC1CCN(C(=O)C2=CC=C(CC(=O)[O-])C=C2)C1	REAL300004683953	1	49	0.0	-75.49	371.29	10.13	-65.36
CCC[N@H+](C)CC1CCN(C(=O)C2=CC=C(C=CC(=O)[O-])C=C2)C1	REAL300004683954	0	50	0.0	-78.90	381.53	10.65	-68.25
CCC[N@@H+](C)CC1CCN(C(=O)C2=CC=C(C=CC(=O)[O-])C=C2)C1	REAL300004683954	1	50	0.0	-78.94	381.39	10.64	-68.30
CCC[N@H+](C)CC1CCN(C(=O)C=CC2=CC(C(=O)[O-])=CO2)C1	REAL300004683955	0	47	0.0	-76.59	373.73	9.29	-67.30
CCC[N@@H+](C)CC1CCN(C(=O)C=CC2=CC(C(=O)[O-])=CO2)C1	REAL300004683955	1	47	0.0	-76.86	373.69	9.30	-67.56
CCC[N@H+](C)CC1CCN(C(=O)C2=CC=CC=C2CCC(=O)[O-])C1	REAL300004683956	0	52	0.0	-75.34	391.80	10.93	-64.41
CCC[N@@H+](C)CC1CCN(C(=O)C2=CC=CC=C2CCC(=O)[O-])C1	REAL300004683956	1	52	0.0	-74.93	391.87	10.96	-63.97
CCC[N@H+](C)CC1CCN(C(=O)COCC2=C(C(=O)[O-])N=CO2)C1	REAL300004683957	0	49	0.0	-85.18	388.15	5.65	-79.53
CCC[N@@H+](C)CC1CCN(C(=O)COCC2=C(C(=O)[O-])N=CO2)C1	REAL300004683957	1	49	0.0	-85.69	388.24	5.67	-80.02
CCC[N@H+](C)CC1CCN(C(=O)C=CC2=CC=C(C(=O)[O-])O2)C1	REAL300004683958	0	47	0.0	-74.22	375.35	9.63	-64.59
CCC[N@@H+](C)CC1CCN(C(=O)C=CC2=CC=C(C(=O)[O-])O2)C1	REAL300004683958	1	47	0.0	-74.46	375.32	9.65	-64.81
CCC[N@H+](C)CC1CCN(C(=O)C2=CC=C(C)C(C(=O)[O-])=C2)C1	REAL300004683959	0	49	0.0	-68.55	365.51	9.89	-58.66
CCC[N@@H+](C)CC1CCN(C(=O)C2=CC=C(C)C(C(=O)[O-])=C2)C1	REAL300004683959	1	49	0.0	-87.23	365.26	9.90	-77.33
CCC[N@H+](C)CC1CCN(C(=O)C2=CN=CC(C(=O)[O-])=C2)C1	REAL300004683960	0	45	0.0	-67.03	344.44	7.59	-59.44
CCC[N@@H+](C)CC1CCN(C(=O)C2=CN=CC(C(=O)[O-])=C2)C1	REAL300004683960	1	45	0.0	-67.13	344.72	7.58	-59.55
CCC[N@H+](C)CC1CCN(C(=O)C2=CC(C(=O)[O-])=CN=C2C)C1	REAL300004683961	0	48	0.0	-68.83	367.32	8.30	-60.53
CCC[N@@H+](C)CC1CCN(C(=O)C2=CC(C(=O)[O-])=CN=C2C)C1	REAL300004683961	1	48	0.0	-68.66	367.37	8.33	-60.33
CCC[N@H+](C)CC1CCN(C(=O)CN2C=CC(C(=O)[O-])=N2)C1	REAL300004683962	0	46	0.0	-98.49	361.73	8.04	-90.45
CCC[N@@H+](C)CC1CCN(C(=O)CN2C=CC(C(=O)[O-])=N2)C1	REAL300004683962	1	46	0.0	-98.02	361.83	8.04	-89.98
CCC[N@H+](C)CC1CCN(C(=O)CCCN2C=CC(C(=O)[O-])=N2)C1	REAL300004683963	0	52	0.0	-98.20	405.36	9.43	-88.77
CCC[N@@H+](C)CC1CCN(C(=O)CCCN2C=CC(C(=O)[O-])=N2)C1	REAL300004683963	1	52	0.0	-97.76	405.46	9.43	-88.33
CCC[N@H+](C)CC1CCN(C(=O)[C@H]2CC[C@@H](CCC(=O)[O-])O2)C1	REAL300004683964	0	53	0.0	-88.19	395.56	9.69	-78.50
CCC[N@@H+](C)CC1CCN(C(=O)[C@H]2CC[C@@H](CCC(=O)[O-])O2)C1	REAL300004683964	1	53	0.0	-88.36	395.49	9.67	-78.69
CCC[N@H+](C)CC1CCN(C(=O)CC[C@@H]2C[C@H](C(=O)[O-])CO2)C1	REAL300004683965	0	53	0.0	-78.62	397.66	8.72	-69.90
CCC[N@@H+](C)CC1CCN(C(=O)CC[C@@H]2C[C@H](C(=O)[O-])CO2)C1	REAL300004683965	1	53	0.0	-78.26	397.80	8.72	-69.54
CCC[N@H+](C)CC1CCN(C(=O)C2=C(C)C=C(C(=O)[O-])O2)C1	REAL300004683966	0	46	0.0	-70.12	356.93	8.90	-61.22
CCC[N@@H+](C)CC1CCN(C(=O)C2=C(C)C=C(C(=O)[O-])O2)C1	REAL300004683966	1	46	0.0	-70.27	356.82	8.91	-61.36
CCC[N@H+](C)CC1CCN(C(=O)[C@@H]2C3C=CC(CC3)[C@@H]2C(=O)[O-])C1	REAL300004683967	0	54	0.0	-76.77	378.80	11.11	-65.66
CCC[N@@H+](C)CC1CCN(C(=O)[C@@H]2C3C=CC(CC3)[C@@H]2C(=O)[O-])C1	REAL300004683967	1	54	0.0	-76.15	378.32	11.11	-65.04
CCC[N@H+](C)CC1CCN(C(=O)[C@H]2CCCC[C@H]2C(=O)[O-])C1	REAL300004683968	0	52	0.0	-70.21	368.52	9.92	-60.29
CCC[N@@H+](C)CC1CCN(C(=O)[C@H]2CCCC[C@H]2C(=O)[O-])C1	REAL300004683968	1	52	0.0	-77.92	366.86	10.36	-67.56
CCC[N@H+](C)CC1CCN(C(=O)C2(C(=O)[O-])CC2C2=CC=CC=C2)C1	REAL300004683970	0	53	0.0	-75.18	397.74	11.15	-64.03
CCC[N@@H+](C)CC1CCN(C(=O)C2(C(=O)[O-])CC2C2=CC=CC=C2)C1	REAL300004683970	1	53	0.0	-79.57	402.06	11.42	-68.15
CCC[N@H+](C)CC1CCN(C(=O)C2=C(CC(=O)[O-])C3=CC=CC=C3N2)C1	REAL300004683971	0	53	0.0	-91.28	402.36	10.69	-80.59
CCC[N@@H+](C)CC1CCN(C(=O)C2=C(CC(=O)[O-])C3=CC=CC=C3N2)C1	REAL300004683971	1	53	0.0	-91.10	402.37	10.68	-80.42
CCC[N@H+](C)CC1CCN(C(=O)CN2C=C(C(=O)[O-])C3=CC=CC=C32)C1	REAL300004683972	0	53	0.0	-97.77	413.65	12.01	-85.76
CCC[N@@H+](C)CC1CCN(C(=O)CN2C=C(C(=O)[O-])C3=CC=CC=C32)C1	REAL300004683972	1	53	0.0	-98.39	413.71	11.99	-86.40
CCC[N@H+](C)CC1CCN(C(=O)C2CC3(CC3C(=O)[O-])C2)C1	REAL300004683973	0	50	0.0	-77.83	379.36	10.29	-67.54
CCC[N@@H+](C)CC1CCN(C(=O)C2CC3(CC3C(=O)[O-])C2)C1	REAL300004683973	1	50	0.0	-72.29	378.05	10.24	-62.05
CCC[N@H+](C)CC1CCN(C(=O)[C@H]2C[C@]2(C(=O)[O-])C(C)C)C1	REAL300004683974	0	52	0.0	-89.76	385.03	11.08	-78.68
CCC[N@@H+](C)CC1CCN(C(=O)[C@H]2C[C@]2(C(=O)[O-])C(C)C)C1	REAL300004683974	1	52	0.0	-88.31	386.29	10.65	-77.66
CCC[N@H+](C)CC1CCN(C(=O)C2=CC(C(=O)[O-])=CC=C2C)C1	REAL300004683975	0	49	0.0	-72.21	371.61	10.10	-62.11
CCC[N@@H+](C)CC1CCN(C(=O)C2=CC(C(=O)[O-])=CC=C2C)C1	REAL300004683975	1	49	0.0	-72.00	371.35	10.15	-61.85
CCC[N@H+](C)CC1CCN(C(=O)C2=C(C(=O)[O-])SC=C2)C1	REAL300004683976	0	43	0.0	-78.55	341.35	9.52	-69.03
CCC[N@@H+](C)CC1CCN(C(=O)C2=C(C(=O)[O-])SC=C2)C1	REAL300004683976	1	43	0.0	-81.02	341.58	9.51	-71.51
CCC[N@H+](C)CC1CCN(C(=O)C2=CN=CC(C(=O)[O-])=C2C)C1	REAL300004683977	0	48	0.0	-74.57	361.85	8.17	-66.40
CCC[N@@H+](C)CC1CCN(C(=O)C2=CN=CC(C(=O)[O-])=C2C)C1	REAL300004683977	1	48	0.0	-74.90	361.97	8.18	-66.72
CCC[N@H+](C)CC1CCN(C(=O)C2=CC=C(C(=O)[O-])C=C2C)C1	REAL300004683978	0	49	0.0	-77.46	371.48	10.09	-67.37
CCC[N@@H+](C)CC1CCN(C(=O)C2=CC=C(C(=O)[O-])C=C2C)C1	REAL300004683978	1	49	0.0	-77.37	371.76	10.10	-67.27
CCC[N@H+](C)CC1CCN(C(=O)C2=CC=C(C(=O)[O-])C=C2Cl)C1	REAL300004683979	0	46	0.0	-74.74	367.89	10.01	-64.73
CCC[N@@H+](C)CC1CCN(C(=O)C2=CC=C(C(=O)[O-])C=C2Cl)C1	REAL300004683979	1	46	0.0	-74.87	368.00	9.98	-64.89
CCC[N@H+](C)CC1CCN(C(=O)C2CC3(CC(C(=O)[O-])C3)C2)C1	REAL300004683980	0	53	0.0	-79.52	396.28	10.75	-68.77
CCC[N@@H+](C)CC1CCN(C(=O)C2CC3(CC(C(=O)[O-])C3)C2)C1	REAL300004683980	1	53	0.0	-81.09	396.59	10.74	-70.35
CCC[N@H+](C)CC1CCN(C(=O)C2=CC(OC)=CC(C(=O)[O-])=N2)C1	REAL300004683981	0	49	0.0	-66.87	379.70	7.82	-59.05
CCC[N@@H+](C)CC1CCN(C(=O)C2=CC(OC)=CC(C(=O)[O-])=N2)C1	REAL300004683981	1	49	0.0	-66.95	379.90	7.80	-59.15
CCC[N@H+](C)CC1CCN(C(=O)C2=CC=C(C(=O)[O-])N2C)C1	REAL300004683982	0	47	0.0	-78.13	351.98	8.69	-69.44
CCC[N@@H+](C)CC1CCN(C(=O)C2=CC=C(C(=O)[O-])N2C)C1	REAL300004683982	1	47	0.0	-78.42	352.03	8.70	-69.72
CCC[N@H+](C)CC1CCN(C(=O)C2=CC=C(CCC(=O)[O-])C=C2)C1	REAL300004683983	0	52	0.0	-76.68	392.89	10.93	-65.75
CCC[N@@H+](C)CC1CCN(C(=O)C2=CC=C(CCC(=O)[O-])C=C2)C1	REAL300004683983	1	52	0.0	-76.80	392.69	10.94	-65.86
CCC[N@H+](C)CC1CCN(C(=O)C2=C(C(=O)[O-])C(C)=NN2)C1	REAL300004683984	0	46	0.0	-80.65	345.75	7.69	-72.96
CCC[N@@H+](C)CC1CCN(C(=O)C2=C(C(=O)[O-])C(C)=NN2)C1	REAL300004683984	1	46	0.0	-80.34	345.63	7.72	-72.62
CCC[N@H+](C)CC1CCN(C(=O)C2=NNC(C)=C2C(=O)[O-])C1	REAL300004683984	1	46	0.0	-81.44	350.60	7.95	-73.49
CCC[N@@H+](C)CC1CCN(C(=O)C2=NNC(C)=C2C(=O)[O-])C1	REAL300004683984	1	46	0.0	-81.35	350.39	7.98	-73.37
CCC[N@H+](C)CC1CCN(C(=O)C2CC3(C2)C(C(=O)[O-])C3(F)F)C1	REAL300004683985	0	50	0.0	-78.18	389.67	10.39	-67.79
CCC[N@@H+](C)CC1CCN(C(=O)C2CC3(C2)C(C(=O)[O-])C3(F)F)C1	REAL300004683985	1	50	0.0	-77.81	389.71	10.39	-67.42
CCC[N@H+](C)CC1CCN(C(=O)C2=CSC(C(=O)[O-])=N2)C1	REAL300004683986	0	42	0.0	-66.42	341.82	7.34	-59.08
CCC[N@@H+](C)CC1CCN(C(=O)C2=CSC(C(=O)[O-])=N2)C1	REAL300004683986	1	42	0.0	-66.84	341.90	7.35	-59.49
CCC[N@H+](C)CC1CCN(C(=O)C2=C(C)SC(C(=O)[O-])=C2)C1	REAL300004683987	0	46	0.0	-70.51	358.63	9.26	-61.25
CCC[N@@H+](C)CC1CCN(C(=O)C2=C(C)SC(C(=O)[O-])=C2)C1	REAL300004683987	1	46	0.0	-70.41	358.27	9.27	-61.14
CCC[N@H+](C)CC1CCN(C(=O)C2=CC3=C(SC(C(=O)[O-])=C3)S2)C1	REAL300004683988	0	46	0.0	-80.95	379.51	10.12	-70.83
CCC[N@@H+](C)CC1CCN(C(=O)C2=CC3=C(SC(C(=O)[O-])=C3)S2)C1	REAL300004683988	1	46	0.0	-81.24	379.43	10.11	-71.13
CCC[N@H+](C)CC1CCN(C(=O)C2=CC(OC)=CC(C(=O)[O-])=C2Cl)C1	REAL300004683989	0	50	0.0	-76.87	393.51	9.13	-67.74
CCC[N@@H+](C)CC1CCN(C(=O)C2=CC(OC)=CC(C(=O)[O-])=C2Cl)C1	REAL300004683989	1	50	0.0	-77.54	393.22	9.14	-68.40
CCC[N@H+](C)CC1CCN(C(=O)C2=C(F)C=CC(C(=O)[O-])=C2C)C1	REAL300004683990	0	49	0.0	-70.85	379.58	10.15	-60.70
CCC[N@@H+](C)CC1CCN(C(=O)C2=C(F)C=CC(C(=O)[O-])=C2C)C1	REAL300004683990	1	49	0.0	-69.89	379.56	10.14	-59.75
CCC[N@H+](C)CC1CCN(C(=O)C2=CC3=C(C(=O)[O-])C=CC=C3S2)C1	REAL300004683991	0	49	0.0	-89.03	384.87	10.81	-78.22
CCC[N@@H+](C)CC1CCN(C(=O)C2=CC3=C(C(=O)[O-])C=CC=C3S2)C1	REAL300004683991	1	49	0.0	-89.16	384.79	10.81	-78.35
CCC[N@H+](C)CC1CCN(C(=O)CCC2=CC=CN=C2C(=O)[O-])C1	REAL300004683992	0	51	0.0	-82.84	389.04	9.35	-73.49
CCC[N@@H+](C)CC1CCN(C(=O)CCC2=CC=CN=C2C(=O)[O-])C1	REAL300004683992	1	51	0.0	-83.85	389.41	9.36	-74.49
CCC[N@H+](C)CC1CCN(C(=O)C23CC(C(=O)[O-])(C2)CO3)C1	REAL300004683993	0	48	0.0	-74.93	362.13	7.67	-67.26
CCC[N@@H+](C)CC1CCN(C(=O)C23CC(C(=O)[O-])(C2)CO3)C1	REAL300004683993	1	48	0.0	-74.95	362.32	7.64	-67.31
CCC[N@H+](C)CC1CCN(C(=O)/C=C/C2=CC=C(C(=O)[O-])C=C2)C1	REAL300004683994	0	50	0.0	-79.82	389.43	11.01	-68.81
CCC[N@@H+](C)CC1CCN(C(=O)/C=C/C2=CC=C(C(=O)[O-])C=C2)C1	REAL300004683994	1	50	0.0	-79.83	389.40	11.02	-68.81
CCC[N@H+](C)CC1CCN(C(=O)C2(C(=O)[O-])CC3(CCC3)C2)C1	REAL300004683995	0	53	0.0	-70.45	385.70	10.25	-60.20
CCC[N@@H+](C)CC1CCN(C(=O)C2(C(=O)[O-])CC3(CCC3)C2)C1	REAL300004683995	1	53	0.0	-72.47	384.51	10.17	-62.30
CCC[N@H+](C)CC1CCN(C(=O)C2=C(C(=O)[O-])C=NN2C)C1	REAL300004683996	0	46	0.0	-80.93	361.64	7.29	-73.64
CCC[N@@H+](C)CC1CCN(C(=O)C2=C(C(=O)[O-])C=NN2C)C1	REAL300004683996	1	46	0.0	-79.94	361.65	7.27	-72.67
CCC[N@H+](C)CC1CCN(C(=O)C2=CC3=C(N2)C(C(=O)[O-])=CS3)C1	REAL300004683997	0	47	0.0	-71.40	375.20	8.97	-62.43
CCC[N@@H+](C)CC1CCN(C(=O)C2=CC3=C(N2)C(C(=O)[O-])=CS3)C1	REAL300004683997	1	47	0.0	-71.41	375.27	8.98	-62.43
CCC[N@H+](C)CC1CCN(C(=O)C2=CC3=C(C=C(C(=O)[O-])S3)N2)C1	REAL300004683998	0	47	0.0	-78.58	375.39	9.11	-69.47
CCC[N@@H+](C)CC1CCN(C(=O)C2=CC3=C(C=C(C(=O)[O-])S3)N2)C1	REAL300004683998	1	47	0.0	-78.80	375.34	9.12	-69.68
CCC[N@H+](C)CC1CCN(C(=O)C2=CC3=C(N2)C(C(=O)[O-])=CO3)C1	REAL300004683999	0	47	0.0	-72.22	366.68	8.11	-64.11
CCC[N@@H+](C)CC1CCN(C(=O)C2=CC3=C(N2)C(C(=O)[O-])=CO3)C1	REAL300004683999	1	47	0.0	-72.45	366.61	8.12	-64.33
CCC[N@H+](C)CC1CCN(C(=O)C2=CC=CC(C(=O)[O-])=C2C)C1	REAL300004684000	0	49	0.0	-81.27	366.26	9.98	-71.29
CCC[N@@H+](C)CC1CCN(C(=O)C2=CC=CC(C(=O)[O-])=C2C)C1	REAL300004684000	1	49	0.0	-80.75	366.42	9.95	-70.80
CCC[N@H+](C)CC1CCN(C(=O)C=CC2=CC=C(C(=O)[O-])N=C2)C1	REAL300004684001	0	49	0.0	-81.25	384.93	9.25	-72.00
CCC[N@@H+](C)CC1CCN(C(=O)C=CC2=CC=C(C(=O)[O-])N=C2)C1	REAL300004684001	1	49	0.0	-81.30	384.97	9.25	-72.05
CCC[N@H+](C)CC1CCN(C(=O)C2=CC(C(=O)[O-])=CS2)C1	REAL300004684002	0	43	0.0	-85.21	342.87	8.55	-76.66
CCC[N@@H+](C)CC1CCN(C(=O)C2=CC(C(=O)[O-])=CS2)C1	REAL300004684002	1	43	0.0	-84.91	342.76	8.57	-76.34
CCC[N@H+](C)CC1CCN(C(=O)[C@@H]2[C@H]3CC[C@H](O3)[C@@H]2C(=O)[O-])C1	REAL300004684003	0	51	0.0	-77.87	373.87	8.24	-69.63
CCC[N@@H+](C)CC1CCN(C(=O)[C@@H]2[C@H]3CC[C@H](O3)[C@@H]2C(=O)[O-])C1	REAL300004684003	1	51	0.0	-76.38	373.98	8.25	-68.13
CCC[N@H+](C)CC1CCN(C(=O)C2=CC=CC3=C(C(=O)[O-])C=CC=C23)C1	REAL300004684004	0	52	0.0	-81.43	392.27	11.57	-69.86
CCC[N@@H+](C)CC1CCN(C(=O)C2=CC=CC3=C(C(=O)[O-])C=CC=C23)C1	REAL300004684004	1	52	0.0	-81.27	391.78	11.56	-69.71
CCC[N@H+](C)CC1CCN(C(=O)[C@@]2(C(C)C)C[C@H]2C(=O)[O-])C1	REAL300004684005	0	52	0.0	-66.63	375.13	9.54	-57.09
CCC[N@@H+](C)CC1CCN(C(=O)[C@@]2(C(C)C)C[C@H]2C(=O)[O-])C1	REAL300004684005	1	52	0.0	-70.01	375.25	9.54	-60.47
CCC[N@H+](C)CC1CCN(C(=O)CC2=CC=C(C(=O)[O-])C=C2C)C1	REAL300004684006	0	52	0.0	-90.69	397.01	11.05	-79.64
CCC[N@@H+](C)CC1CCN(C(=O)CC2=CC=C(C(=O)[O-])C=C2C)C1	REAL300004684006	1	52	0.0	-90.75	397.07	11.04	-79.71
CCC[N@H+](C)CC1CCN(C(=O)CC2=CC(C(=O)[O-])=CS2)C1	REAL300004684007	0	46	0.0	-87.25	371.84	9.72	-77.53
CCC[N@@H+](C)CC1CCN(C(=O)CC2=CC(C(=O)[O-])=CS2)C1	REAL300004684007	1	46	0.0	-87.21	371.95	9.72	-77.49
CCC[N@H+](C)CC1CCN(C(=O)CC2=CC=C(C(=O)[O-])C(F)=C2)C1	REAL300004684008	0	49	0.0	-91.93	384.85	10.61	-81.32
CCC[N@@H+](C)CC1CCN(C(=O)CC2=CC=C(C(=O)[O-])C(F)=C2)C1	REAL300004684008	1	49	0.0	-92.01	384.90	10.60	-81.41
CCC[N@H+](C)CC1CCN(C(=O)C2=C3CCCCC3=C(C(=O)[O-])S2)C1	REAL300004684009	0	53	0.0	-75.35	398.57	11.07	-64.28
CCC[N@@H+](C)CC1CCN(C(=O)C2=C3CCCCC3=C(C(=O)[O-])S2)C1	REAL300004684009	1	53	0.0	-75.42	398.72	11.07	-64.35
CCC[N@H+](C)CC1CCN(C(=O)C23CCC(C(=O)[O-])(CC2)CC3)C1	REAL300004684010	0	56	0.0	-80.99	388.44	10.19	-70.80
CCC[N@@H+](C)CC1CCN(C(=O)C23CCC(C(=O)[O-])(CC2)CC3)C1	REAL300004684010	1	56	0.0	-80.97	388.25	10.22	-70.75
CC1=NN(CC2=CC=CC(NC(=O)C[N@@H+]3CCCC(C(=O)[O-])C3)=C2)C(C)=N1	REAL300004684159	0	52	0.0	-59.26	410.43	10.04	-49.22
CC1=NN(CC2=CC=CC(NC(=O)C[N@H+]3CCCC(C(=O)[O-])C3)=C2)C(C)=N1	REAL300004684159	1	52	0.0	-60.31	404.95	10.07	-50.24
O=C(C[N@H+]1CCCC(C(=O)[O-])C1)NCC1=NN=NN1C1CC1	REAL300004684250	0	42	0.0	-58.15	338.60	5.07	-53.08
O=C(C[N@@H+]1CCCC(C(=O)[O-])C1)NCC1=NN=NN1C1CC1	REAL300004684250	1	42	0.0	-51.79	332.40	5.05	-46.74
CC1=CC=CC(OC2=CC(CNC(=O)C[N@@H+]3CCCC(C(=O)[O-])C3)=CC=N2)=C1C	REAL300004684346	0	56	0.0	-50.85	435.31	8.93	-41.92
CC1=CC=CC(OC2=CC(CNC(=O)C[N@H+]3CCCC(C(=O)[O-])C3)=CC=N2)=C1C	REAL300004684346	1	56	0.0	-53.65	441.52	8.95	-44.70
CCN(CCC[NH+](C)C)C(=O)C1=CC=CC(OCC(=O)[O-])=C1	REAL300004684379	0	46	0.0	-73.54	360.35	9.16	-64.38
CCN(CCC[NH+](C)C)C(=O)C1=CC=CC=C1SCC1=C(C(=O)[O-])C=CO1	REAL300004684380	0	53	0.0	-81.92	433.66	12.05	-69.87
CCN(CCC[NH+](C)C)C(=O)C1=CC=CC=C1SC(C)C(=O)[O-]	REAL300004684381	0	49	0.0	-79.19	389.63	10.76	-68.43
CCOC1=CC(C(=O)N(CC)CCC[NH+](C)C)=CC=C1OCC(=O)[O-]	REAL300004684382	0	53	0.0	-77.88	411.36	9.85	-68.03
CCN(CCC[NH+](C)C)C(=O)CCC1=CC=C(C(=O)[O-])C=C1	REAL300004684383	0	48	0.0	-77.39	378.62	10.78	-66.61
CCN(CCC[NH+](C)C)C(=O)C=CC1=CC=C(C(=O)[O-])C=C1	REAL300004684384	0	46	0.0	-76.65	368.10	10.54	-66.11
CCN(CCC[NH+](C)C)C(=O)CNS(=O)(=O)C1=CC=C(C(=O)[O-])C=C1	REAL300004684385	0	50	0.0	-74.03	411.29	5.63	-68.40
CCN(CCC[NH+](C)C)C(=O)C1=CC(C(=O)[O-])=CC([N+](=O)[O-])=C1	REAL300004684386	0	44	0.0	-66.35	357.46	9.54	-56.81
CCN(CCC[NH+](C)C)C(=O)C1=CC(C(=O)[O-])=CC([N+](=O)[O-])=C1	REAL300004684387	0	44	0.0	-66.35	357.46	9.54	-56.81
CCN(CCC[NH+](C)C)C(=O)C1=CC=C(N2N=CC(C(=O)[O-])=C2C)C=C1	REAL300004684388	0	52	0.0	-77.02	404.26	10.44	-66.58
CCN(CCC[NH+](C)C)C(=O)C1=CC(C(=O)[O-])=NN1C1=CC=CC=C1	REAL300004684389	0	49	0.0	-81.05	382.63	9.87	-71.18
CCN(CCC[NH+](C)C)C(=O)CCC1=CC=CC=C1C(=O)[O-]	REAL300004684390	0	48	0.0	-75.09	370.08	10.51	-64.58
CCN(CCC[NH+](C)C)C(=O)C1=CC(C)=C(OCC(=O)[O-])C(C)=C1	REAL300004684391	0	52	0.0	-74.56	404.38	10.68	-63.88
CCN(CCC[NH+](C)C)C(=O)C1=CC(Br)=CC(C(=O)[O-])=C1	REAL300004684392	0	42	0.0	-66.85	350.59	9.47	-57.38
CCN(CCC[NH+](C)C)C(=O)C1=CC=CC=C1C1=CC=CC=C1C(=O)[O-]	REAL300004684393	0	52	0.0	-75.52	405.28	12.82	-62.70
CCN(CCC[NH+](C)C)C(=O)C12CCC(C(=O)[O-])(CC1)CC2	REAL300004684394	0	52	0.0	-74.93	359.55	9.40	-65.53
CCN(CCC[NH+](C)C)C(=O)C1=CC=NC2=C(C(=O)[O-])C=NN21	REAL300004684395	0	44	0.0	-91.99	351.84	7.64	-84.35
CCN(CCC[NH+](C)C)C(=O)C1=C(CC(=O)[O-])C2=CC=CC=C2N1	REAL300004684396	0	49	0.0	-59.43	387.36	9.73	-49.70
CCN(CCC[NH+](C)C)C(=O)CC1CCCC2=CC=C(C(=O)[O-])C=C21	REAL300004684397	0	55	0.0	-71.68	411.00	12.17	-59.51
CCN(CCC[NH+](C)C)C(=O)C1=CC=C(OCC(=O)[O-])C=C1	REAL300004684398	0	46	0.0	-72.44	358.56	9.15	-63.29
CCN(CCC[NH+](C)C)C(=O)C1CC(C(=O)[O-])=NN1C1=CC=CC=C1	REAL300004684399	0	51	0.0	-86.07	396.09	9.65	-76.42
CCN(CCC[NH+](C)C)C(=O)C1=CC=C(C=CC(=O)[O-])C=C1	REAL300004684400	0	46	0.0	-75.70	359.67	10.16	-65.54
CCN(CCC[NH+](C)C)C(=O)C1=CC=CC=C1CCC(=O)[O-]	REAL300004684401	0	48	0.0	-76.88	370.03	10.41	-66.47
CCN(CCC[NH+](C)C)C(=O)COCC1=C(C(=O)[O-])N=CO1	REAL300004684402	0	45	0.0	-83.68	365.33	5.05	-78.63
CCN(CCC[NH+](C)C)C(=O)CCCN1C=CC(C(=O)[O-])=N1	REAL300004684403	0	48	0.0	-86.92	382.25	8.83	-78.09
CCN(CCC[NH+](C)C)C(=O)[C@H]1CC[C@@H](CCC(=O)[O-])O1	REAL300004684404	0	49	0.0	-79.38	373.21	9.06	-70.32
CCN(CCC[NH+](C)C)C(=O)CC[C@@H]1C[C@H](C(=O)[O-])CO1	REAL300004684405	0	49	0.0	-73.39	375.36	8.08	-65.31
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CC(C)C1=[NH+]C=CN1CCC(=O)NC(C)(CC(=O)[O-])C1=CC=NC=C1	REAL300004693576	1	49	0.0	-54.68	378.34	8.81	-45.87
CC[N@H+](CC(=O)NC(C)(CC(=O)[O-])C1=CC=NC=C1)C1CC1	REAL300004693582	0	45	0.0	-49.88	341.52	7.68	-42.20
CC[N@@H+](CC(=O)NC(C)(CC(=O)[O-])C1=CC=NC=C1)C1CC1	REAL300004693582	1	45	0.0	-50.50	337.81	7.41	-43.09
CC(C(=O)NC(C)(CC(=O)[O-])C1=CC=NC=C1)[NH+]1CCCCCC1	REAL300004693609	0	51	0.0	-50.02	362.92	8.06	-41.96
C[N@@H+]1CCC2=C(C1)C1=CC(C(=O)NC(C)(CC(=O)[O-])C3=CC=NC=C3)=CC=C1N2	REAL300004693647	1	53	0.0	-75.61	406.07	9.54	-66.07
C[N@H+]1CCC2=C(C1)C1=CC(C(=O)NC(C)(CC(=O)[O-])C3=CC=NC=C3)=CC=C1N2	REAL300004693647	1	53	0.0	-76.08	406.06	9.55	-66.53
CC[NH+](CC)CC1=CC=C(C(=O)NC(C)(CC(=O)[O-])C2=CC=NC=C2)O1	REAL300004693686	0	51	0.0	-70.23	388.51	8.41	-61.82
CC(CC(=O)[O-])(NC(=O)CCCC[NH+]1CCCC1)C1=CC=NC=C1	REAL300004693687	0	51	0.0	-64.14	384.25	8.97	-55.17
CC1=CC=C(N2CCC(C(=O)NC(C)(CC(=O)[O-])C3=CC=NC=C3)CC2)[NH+]=C1	REAL300004693689	1	54	0.0	-63.96	406.94	8.73	-55.23
C[N@H+](CC(=O)NC(C)(CC(=O)[O-])C1=CC=NC=C1)CC1=CC=CC=C1	REAL300004693690	1	48	0.0	-56.06	369.57	9.24	-46.82
C[N@@H+](CC(=O)NC(C)(CC(=O)[O-])C1=CC=NC=C1)CC1=CC=CC=C1	REAL300004693690	1	48	0.0	-56.54	369.59	9.24	-47.30
CC(CC(=O)[O-])(NC(=O)C1=CN(C2=CC=[NH+]C=C2)N=C1)C1=CC=NC=C1	REAL300004693715	1	43	0.0	-72.57	351.98	6.96	-65.61
C[NH+](C)CC1=CC(C(=O)NC(C)(CC(=O)[O-])C2=CC=NC=C2)=NO1	REAL300004693738	1	44	0.0	-74.93	351.85	6.55	-68.38
CC1C[N@H+](CC2=CC=CC=C2)CC1C(=O)NC(C)(CC(=O)[O-])C1=CC=NC=C1	REAL300004693742	0	55	0.0	-63.39	414.42	10.57	-52.82
CC1C[N@@H+](CC2=CC=CC=C2)CC1C(=O)NC(C)(CC(=O)[O-])C1=CC=NC=C1	REAL300004693742	1	55	0.0	-62.89	414.06	10.64	-52.25
CC(C)[N@@H+]1CCCC1C(=O)NC(C)(CC(=O)[O-])C1=CC=NC=C1	REAL300004693757	0	48	0.0	-52.72	351.88	7.75	-44.97
CC(C)[N@H+]1CCCC1C(=O)NC(C)(CC(=O)[O-])C1=CC=NC=C1	REAL300004693757	1	48	0.0	-53.65	351.65	7.63	-46.02
C[NH+](C)CCOC1=CC=C(C=CC(=O)NC(C)(CC(=O)[O-])C2=CC=NC=C2)C=C1	REAL300004693765	0	56	0.0	-75.57	435.20	9.99	-65.58
C[NH+]1CCC(OCC(=O)NC(C)(CC(=O)[O-])C2=CC=NC=C2)CC1	REAL300004693778	0	49	0.0	-71.05	372.69	7.46	-63.59
CC(CC(=O)[O-])(NC(=O)C1=CC=C(C[NH+]2CCCCC2)O1)C1=CC=NC=C1	REAL300004693783	0	52	0.0	-70.12	397.76	9.10	-61.02
CCC[N@@H+]1CCCC(C(=O)NC(C)(CC(=O)[O-])C2=CC=NC=C2)C1	REAL300004693937	0	51	0.0	-57.68	376.69	8.67	-49.01
CCC[N@H+]1CCCC(C(=O)NC(C)(CC(=O)[O-])C2=CC=NC=C2)C1	REAL300004693937	1	51	0.0	-54.08	370.42	8.88	-45.20
CC(CC(=O)[O-])(NC(=O)C[NH+]1CCC(CO)CC1)C1=CC=NC=C1	REAL300004693964	1	49	0.0	-54.04	366.72	4.83	-49.21
CC(C)[N@@H+]1CCCC(C(=O)NC(C)(CC(=O)[O-])C2=CC=NC=C2)C1	REAL300004694152	0	51	0.0	-56.65	371.80	8.44	-48.21
CC(C)[N@H+]1CCCC(C(=O)NC(C)(CC(=O)[O-])C2=CC=NC=C2)C1	REAL300004694152	1	51	0.0	-53.67	365.55	8.65	-45.02
C[N@@H+]1CC(C(=O)NC(C)(CC(=O)[O-])C2=CC=NC=C2)C(C(F)(F)F)C1	REAL300004694153	0	45	0.0	-74.49	357.21	7.37	-67.12
C[N@H+]1CC(C(=O)NC(C)(CC(=O)[O-])C2=CC=NC=C2)C(C(F)(F)F)C1	REAL300004694153	1	45	0.0	-64.94	344.25	7.76	-57.18
CC1=C(C)[NH+]=C(CCC(=O)NC(C)(CC(=O)[O-])C2=CC=NC=C2)N1	REAL300004694176	1	46	0.0	-54.44	363.17	6.94	-47.50
C[NH+](C)CCC1=CC=CC(C(=O)NC(C)(CC(=O)[O-])C2=CC=NC=C2)=C1	REAL300004694579	0	51	0.0	-70.72	393.56	9.97	-60.75
C[NH+](C)CCOC1=CC=C(C(=O)NC(C)(CC(=O)[O-])C2=CC=NC=C2)C=C1	REAL300004694587	0	52	0.0	-73.50	400.85	8.93	-64.57
CC(CC(=O)[O-])(NC(=O)CC1CC[NH+](CC2=CC=CC=C2)CC1)C1=CC=NC=C1	REAL300004694678	0	58	0.0	-60.22	432.63	11.59	-48.63
CC1C[N@H+](CC2=CC=C(C(=O)NC(C)(CC(=O)[O-])C3=CC=NC=C3)C=C2)CCO1	REAL300004694680	1	56	0.0	-76.06	418.25	9.17	-66.89
CC1C[N@@H+](CC2=CC=C(C(=O)NC(C)(CC(=O)[O-])C3=CC=NC=C3)C=C2)CCO1	REAL300004694680	1	56	0.0	-74.57	418.42	9.30	-65.27
C[NH+](C)[C@H]1C[C@H](C(=O)NC(C)(CC(=O)[O-])C2=CC=NC=C2)C1	REAL300004694708	0	45	0.0	-57.56	342.59	7.38	-50.18
C[NH+](C)[C@H]1CC[C@@H](C(=O)NC(C)(CC(=O)[O-])C2=CC=NC=C2)CC1	REAL300004694712	0	51	0.0	-45.96	363.03	8.29	-37.67
CC1=[NH+]C=C2C=CC(C(=O)NC(C)(CC(=O)[O-])C3=CC=NC=C3)=CN21	REAL300004694716	0	43	0.0	-59.89	344.48	8.94	-50.95
CC(C)C[N@@H+]1CCCC(C(=O)NC(C)(CC(=O)[O-])C2=CC=NC=C2)C1	REAL300004694769	0	54	0.0	-51.23	386.72	9.55	-41.68
CC(C)C[N@H+]1CCCC(C(=O)NC(C)(CC(=O)[O-])C2=CC=NC=C2)C1	REAL300004694769	1	54	0.0	-54.33	387.84	9.56	-44.77
CC[N@@H+]1CCCC(C(=O)NC(C)(CC(=O)[O-])C2=CC=NC=C2)C1	REAL300004694770	0	48	0.0	-60.94	354.94	7.78	-53.16
CC[N@H+]1CCCC(C(=O)NC(C)(CC(=O)[O-])C2=CC=NC=C2)C1	REAL300004694770	1	48	0.0	-60.27	355.16	7.93	-52.34
C[N@@H+]1CCCC(C(=O)NC(C)(CC(=O)[O-])C2=CC=NC=C2)C1	REAL300004694774	0	45	0.0	-50.61	330.14	7.45	-43.16
C[N@H+]1CCCC(C(=O)NC(C)(CC(=O)[O-])C2=CC=NC=C2)C1	REAL300004694774	1	45	0.0	-59.93	337.35	7.12	-52.81
C[NH+](C)CC1=CC=C(C(=O)NC(C)(CC(=O)[O-])C2=CC=NC=C2)O1	REAL300004694776	1	45	0.0	-72.30	356.18	7.22	-65.08
CC(CC(=O)[O-])(NC(=O)C12CC(C1)C[N@@H+]2C1CC1)C1=CC=NC=C1	REAL300004694784	0	47	0.0	-48.69	354.04	7.84	-40.85
CC(CC(=O)[O-])(NC(=O)C12CC(C1)C[N@H+]2C1CC1)C1=CC=NC=C1	REAL300004694784	1	47	0.0	-50.05	345.33	8.30	-41.75
O=C([O-])C1C(O)CCCN1C(=O)C1CC[NH+](CC2=CC=CC=C2)CC1	REAL300004695881	0	51	0.0	-91.85	376.14	8.39	-83.46
CC1=[NH+]C=C2CCC(C(=O)N3CCCC(O)C3C(=O)[O-])CN12	REAL300004697179	1	43	0.0	-74.08	320.56	6.79	-67.29
CC1=NC(C[NH+]2CCC(C(=O)N3CCCC(O)C3C(=O)[O-])CC2)=CS1	REAL300004697231	1	50	0.0	-92.84	383.89	6.20	-86.64
C[NH+](C)CCOC1=CC=C(CCC(=O)N2CCCC(O)C2C(=O)[O-])C=C1	REAL300004697296	0	54	0.0	-92.75	409.36	9.00	-83.75
C[N@H+](CC1=CC=CC=C1)CC1=CC=CC(C(=O)N2CCCC(O)C2C(=O)[O-])=C1	REAL300004697302	0	54	0.0	-94.32	411.68	10.24	-84.08
C[N@@H+](CC1=CC=CC=C1)CC1=CC=CC(C(=O)N2CCCC(O)C2C(=O)[O-])=C1	REAL300004697302	1	54	0.0	-92.87	411.60	10.25	-82.62
C[NH+](C)CC1(C(=O)N2CCCC(O)C2C(=O)[O-])CCCCC1	REAL300004697371	0	50	0.0	-71.65	320.28	6.45	-65.20
C[N@H+](CCC(=O)N1CCCC(O)C1C(=O)[O-])C1CCCCC1	REAL300004697373	0	50	0.0	-81.15	356.76	7.07	-74.08
C[N@@H+](CCC(=O)N1CCCC(O)C1C(=O)[O-])C1CCCCC1	REAL300004697373	1	50	0.0	-81.32	356.77	7.06	-74.26
O=C([O-])C1C(O)CCCN1C(=O)C1=CC=C(NC2=CC=[NH+]C=C2)C=C1	REAL300004697431	0	44	0.0	-87.39	352.86	6.22	-81.17
O=C([O-])C1C(O)CCCN1C(=O)C1CCC([NH+]2CCOCC2)CC1	REAL300004697450	0	52	0.0	-91.19	367.11	6.37	-84.82
O=C([O-])C1C(O)CCCN1C(=O)CCCC[NH+]1CCOCC1	REAL300004697474	1	48	0.0	-85.80	353.56	5.84	-79.96
CC[N@H+](CC1=CC=C(C(=O)N2CCCC(O)C2C(=O)[O-])C=C1)C(C)C	REAL300004697475	0	53	0.0	-82.32	390.22	8.31	-74.01
CC[N@@H+](CC1=CC=C(C(=O)N2CCCC(O)C2C(=O)[O-])C=C1)C(C)C	REAL300004697475	1	53	0.0	-96.87	374.06	8.24	-88.63
O=C([O-])C1C(O)CCCN1C(=O)C1CC[N@H+](CC2=CC=CC=C2)C1	REAL300004697492	0	48	0.0	-80.95	359.45	7.75	-73.20
O=C([O-])C1C(O)CCCN1C(=O)C1CC[N@@H+](CC2=CC=CC=C2)C1	REAL300004697492	1	48	0.0	-80.26	362.06	7.84	-72.42
O=C([O-])C1C(O)CCCN1C(=O)C1CC[NH+](C2CCSC2)CC1	REAL300004697493	0	49	0.0	-85.95	354.91	7.72	-78.23
O=C([O-])C1C(O)CCCN1C(=O)CC1([NH+]2CCOCC2)CCCC1	REAL300004697516	0	52	0.0	-77.30	352.03	5.82	-71.48
CC(C(=O)N1CCCC(O)C1C(=O)[O-])[N@H+](C)CC1=CC=CC=C1	REAL300004697519	0	47	0.0	-65.68	352.97	6.85	-58.83
CC(C(=O)N1CCCC(O)C1C(=O)[O-])[N@@H+](C)CC1=CC=CC=C1	REAL300004697519	1	47	0.0	-73.12	350.93	7.21	-65.91
O=C([O-])C1C(O)CCCN1C(=O)C1CCC[N@H+](CCC2=CC=CC=C2)C1	REAL300004697527	0	54	0.0	-64.71	389.12	10.16	-54.55
O=C([O-])C1C(O)CCCN1C(=O)C1CCC[N@@H+](CCC2=CC=CC=C2)C1	REAL300004697527	1	54	0.0	-81.29	398.27	10.17	-71.12
C[NH+](C)CC1=CC=C(C(=O)N2CCCC(O)C2C(=O)[O-])C=N1	REAL300004697544	0	43	0.0	-93.98	327.80	5.94	-88.04
CCC[NH+](CCC)CCCC(=O)N1CCCC(O)C1C(=O)[O-]	REAL300004697551	0	52	0.0	-77.87	376.78	8.13	-69.74
O=C([O-])C1C(O)CCCN1C(=O)C1=CC=C(C[NH+]2CCCC2)C=C1	REAL300004697569	0	48	0.0	-85.47	367.29	7.90	-77.57
O=C([O-])C1C(O)CCCN1C(=O)C1=CC=CC(C[NH+]2CCCCC2)=C1	REAL300004697574	0	51	0.0	-85.66	374.11	9.37	-76.29
CCN1CCC([NH+]2CCC(C(=O)N3CCCC(O)C3C(=O)[O-])CC2)CC1	REAL300004697580	0	59	0.0	-84.48	409.97	7.04	-77.44
CC1C[NH+](CC2=CC=C(C(=O)N3CCCC(O)C3C(=O)[O-])C=C2)CC(C)O1	REAL300004697587	1	55	0.0	-103.06	410.29	7.58	-95.48
O=C([O-])C1C(O)CCCN1C(=O)CC1C[N@H+](CC2=CC=CC=C2)CCO1	REAL300004697596	1	52	0.0	-96.26	385.91	7.56	-88.70
O=C([O-])C1C(O)CCCN1C(=O)CC1C[N@@H+](CC2=CC=CC=C2)CCO1	REAL300004697596	1	52	0.0	-88.17	389.64	8.41	-79.76
CC1=C(C(=O)N2CCCC(O)C2C(=O)[O-])C=NN1C1=CC=[NH+]C=C1	REAL300004697610	1	42	0.0	-94.16	337.86	5.29	-88.87
O=C([O-])C1C(O)CCCN1C(=O)C1=CC=C(C[NH+]2CCCCC2)C=C1	REAL300004697613	0	51	0.0	-98.96	373.33	9.26	-89.70
O=C([O-])C1C(O)CCCN1C(=O)C1=NOC(C[NH+]2CCCC2)=C1	REAL300004697624	1	44	0.0	-87.90	335.48	6.61	-81.29
C[NH+](C)CCC1=CC=C(C(=O)N2CCCC(O)C2C(=O)[O-])C=C1	REAL300004697625	0	47	0.0	-102.62	354.26	8.25	-94.37
O=C([O-])C1C(O)CCCN1C(=O)C1C[N@H+](CC2=CC=CC=C2)CCO1	REAL300004697629	1	49	0.0	-94.96	368.19	6.82	-88.14
O=C([O-])C1C(O)CCCN1C(=O)C1C[N@@H+](CC2=CC=CC=C2)CCO1	REAL300004697629	1	49	0.0	-79.55	358.12	7.38	-72.17
CC(C(=O)N1CCCC(O)C1C(=O)[O-])[NH+]1CCC(CC2=CC=CC=C2)CC1	REAL300004697638	0	57	0.0	-67.10	412.46	10.30	-56.80
CC(C(=O)N1CCCC(O)C1C(=O)[O-])[NH+]1CCSCC1	REAL300004697661	1	42	0.0	-70.60	309.41	4.93	-65.67
C[N@H+](CCC1=CC=CC=C1)CC(=O)N1CCCC(O)C1C(=O)[O-]	REAL300004697668	0	47	0.0	-74.20	357.42	7.78	-66.42
C[N@@H+](CCC1=CC=CC=C1)CC(=O)N1CCCC(O)C1C(=O)[O-]	REAL300004697668	1	47	0.0	-68.38	354.40	8.53	-59.85
COCCOCC[N@H+](C)CCC(=O)N1CCCC(O)C1C(=O)[O-]	REAL300004697669	0	51	0.0	-74.14	382.91	4.55	-69.59
COCCOCC[N@@H+](C)CCC(=O)N1CCCC(O)C1C(=O)[O-]	REAL300004697669	1	51	0.0	-78.13	383.26	4.95	-73.18
C[N@@H+]1CCCC(O)(CC(=O)N2CCCC(O)C2C(=O)[O-])C1	REAL300004697672	0	45	0.0	-77.40	322.64	4.18	-73.22
C[N@H+]1CCCC(O)(CC(=O)N2CCCC(O)C2C(=O)[O-])C1	REAL300004697672	1	45	0.0	-81.40	315.96	3.11	-78.29
O=C([O-])C1C(O)CCCN1C(=O)CCC[NH+]1CCN(C2=CC=CC=C2)CC1	REAL300004697677	0	56	0.0	-83.45	409.59	8.39	-75.06
CCCCCC[N@H+](C)CC(=O)N1CCCC(O)C1C(=O)[O-]	REAL300004697678	0	49	0.0	-72.76	362.03	7.05	-65.71
CCCCCC[N@@H+](C)CC(=O)N1CCCC(O)C1C(=O)[O-]	REAL300004697678	1	49	0.0	-73.44	362.00	7.10	-66.34
C[N@H+](CC(=O)N1CCCC(O)C1C(=O)[O-])C1CCSC1	REAL300004697700	0	42	0.0	-74.17	317.75	5.56	-68.61
C[N@@H+](CC(=O)N1CCCC(O)C1C(=O)[O-])C1CCSC1	REAL300004697700	1	42	0.0	-71.95	314.42	6.38	-65.57
CC(C)[NH+]1CCN(CCC(=O)N2CCCC(O)C2C(=O)[O-])CC1	REAL300004697710	0	52	0.0	-83.13	370.62	5.43	-77.70
CC(C)N1CC[NH+](CCC(=O)N2CCCC(O)C2C(=O)[O-])CC1	REAL300004697710	1	52	0.0	-74.74	367.46	5.27	-69.47
CC(C)[NH+]1CCN(CCCC(=O)N2CCCC(O)C2C(=O)[O-])CC1	REAL300004697711	0	55	0.0	-81.93	386.82	5.92	-76.01
CC(C)N1CC[NH+](CCCC(=O)N2CCCC(O)C2C(=O)[O-])CC1	REAL300004697711	1	55	0.0	-79.48	388.64	6.03	-73.45
C[NH+](C)CCN1C=C(C(=O)N2CCCC(O)C2C(=O)[O-])C=N1	REAL300004697713	0	44	0.0	-93.02	337.03	5.46	-87.56
CC1=CC=CC(N2CC[NH+](CCC(=O)N3CCCC(O)C3C(=O)[O-])CC2)=C1	REAL300004697716	0	56	0.0	-78.33	409.50	8.27	-70.06
O=C([O-])C1C(O)CCCN1C(=O)CC[NH+]1CCN(C2=CC=CC=C2)CC1	REAL300004697718	0	53	0.0	-78.35	388.09	7.60	-70.75
O=C([O-])C1C(O)CCCN1C(=O)C1CCC[N@H+](CC2=CC=CN=C2)C1	REAL300004697721	0	50	0.0	-81.36	371.58	6.63	-74.73
O=C([O-])C1C(O)CCCN1C(=O)C1CCC[N@@H+](CC2=CC=CN=C2)C1	REAL300004697721	1	50	0.0	-83.12	373.85	6.82	-76.30
CC(C(=O)N1CCCC(O)C1C(=O)[O-])[N@@H+]1CCC2=CC=CC=C2C1	REAL300004697726	1	48	0.0	-68.68	348.76	8.26	-60.42
CC(C(=O)N1CCCC(O)C1C(=O)[O-])[N@H+]1CCC2=CC=CC=C2C1	REAL300004697726	1	48	0.0	-60.17	354.83	7.21	-52.96
O=C([O-])C1C(O)CCCN1C(=O)CC1CC[N@H+](CC2=CC=CC=C2)C1	REAL300004697745	0	51	0.0	-87.83	381.40	8.60	-79.23
O=C([O-])C1C(O)CCCN1C(=O)CC1CC[N@@H+](CC2=CC=CC=C2)C1	REAL300004697745	1	51	0.0	-84.70	379.76	9.50	-75.20
C[NH+](C)CCN1C=CC(C(=O)N2CCCC(O)C2C(=O)[O-])=N1	REAL300004697756	0	44	0.0	-105.67	336.82	6.15	-99.52
C[NH+](C)CCN1N=CC=C1C(=O)N1CCCC(O)C1C(=O)[O-]	REAL300004697757	0	44	0.0	-67.44	336.46	4.51	-62.93
CCC1=[NH+]C=CN1C(C)CC(=O)N1CCCC(O)C1C(=O)[O-]	REAL300004697758	1	45	0.0	-72.37	341.04	7.42	-64.95
C[N@@H+]1CCCC1C1=CC(C(=O)N2CCCC(O)C2C(=O)[O-])=NN1	REAL300004697761	1	45	0.0	-93.22	337.90	5.70	-87.52
C[N@H+]1CCCC1C1=CC(C(=O)N2CCCC(O)C2C(=O)[O-])=NN1	REAL300004697761	1	45	0.0	-92.54	338.37	5.57	-86.97
O=C([O-])C1C(O)CCCN1C(=O)C1CCC[N@H+](CC2=CC=CC(F)=C2)C1	REAL300004697769	0	51	0.0	-81.26	383.07	8.46	-72.80
O=C([O-])C1C(O)CCCN1C(=O)C1CCC[N@@H+](CC2=CC=CC(F)=C2)C1	REAL300004697769	1	51	0.0	-83.71	385.35	8.65	-75.06
CC(C[NH+]1CCOCC1)C(=O)N1CCCC(O)C1C(=O)[O-]	REAL300004697773	1	45	0.0	-76.13	323.92	4.69	-71.44
O=C([O-])C1C(O)CCCN1C(=O)CC[NH+]1CCN(C2=CC=CC=N2)CC1	REAL300004697774	0	52	0.0	-81.82	388.95	6.24	-75.58
O=C([O-])C1C(O)CCCN1C(=O)C1CC[N@@H+](C2CCCCC2)C1	REAL300004697811	0	51	0.0	-77.74	362.44	7.26	-70.48
O=C([O-])C1C(O)CCCN1C(=O)C1CC[N@H+](C2CCCCC2)C1	REAL300004697811	1	51	0.0	-73.33	357.44	7.94	-65.39
C[NH+]1CCN(CC2=CC=CC(C(=O)N3CCCC(O)C3C(=O)[O-])=C2)CC1	REAL300004697836	0	53	0.0	-84.69	391.25	6.94	-77.75
C[NH+]1CCN(CC2=CC=C(C(=O)N3CCCC(O)C3C(=O)[O-])C=C2)CC1	REAL300004697837	0	53	0.0	-99.48	393.79	6.11	-93.37
CN1CC[NH+](CC2=CC=C(C(=O)N3CCCC(O)C3C(=O)[O-])C=C2)CC1	REAL300004697837	1	53	0.0	-99.74	389.86	6.71	-93.03
CC[NH+](CC)CCOC1=CC=C(C(=O)N2CCCC(O)C2C(=O)[O-])C=C1	REAL300004697838	0	54	0.0	-97.65	396.89	8.60	-89.05
O=C([O-])C1C(O)CCCN1C(=O)C1=CC=C(C[NH+]2CCC(CO)CC2)C=C1	REAL300004697916	0	55	0.0	-88.10	415.72	5.92	-82.18
C[NH+](C)CC1=CC=CC(C(=O)N2CCCC(O)C2C(=O)[O-])=C1	REAL300004697920	0	44	0.0	-89.37	332.62	7.52	-81.85
O=C([O-])C1C(O)CCCN1C(=O)C1CCC[N@H+](CC2=CC=CC=C2)C1	REAL300004697921	0	51	0.0	-71.14	368.44	8.41	-62.73
O=C([O-])C1C(O)CCCN1C(=O)C1CCC[N@@H+](CC2=CC=CC=C2)C1	REAL300004697921	1	51	0.0	-71.03	368.75	8.44	-62.59
CC[NH+]1CCN(CCC(=O)N2CCCC(O)C2C(=O)[O-])CC1	REAL300004697962	0	49	0.0	-88.36	356.92	4.13	-84.23
CCN1CC[NH+](CCC(=O)N2CCCC(O)C2C(=O)[O-])CC1	REAL300004697962	1	49	0.0	-79.80	356.50	4.09	-75.71
CC(C)C1=[NH+]C=CN1CCC(=O)N1CCCC(O)C1C(=O)[O-]	REAL300004697968	1	45	0.0	-71.48	340.55	7.47	-64.01
C[N@@H+]1CCC2=C(C1)C1=CC(C(=O)N3CCCC(O)C3C(=O)[O-])=CC=C1N2	REAL300004698014	1	49	0.0	-95.07	367.18	7.91	-87.16
C[N@H+]1CCC2=C(C1)C1=CC(C(=O)N3CCCC(O)C3C(=O)[O-])=CC=C1N2	REAL300004698014	1	49	0.0	-94.91	365.93	7.81	-87.10
CC[NH+](CC)CC1=CC=C(C(=O)N2CCCC(O)C2C(=O)[O-])O1	REAL300004698054	0	47	0.0	-95.86	354.63	6.58	-89.28
CC1=CC=C(N2CCC(C(=O)N3CCCC(O)C3C(=O)[O-])CC2)[NH+]=C1	REAL300004698055	1	50	0.0	-88.80	369.50	6.28	-82.52
C[N@H+](CC(=O)N1CCCC(O)C1C(=O)[O-])CC1=CC=CC=C1	REAL300004698056	1	44	0.0	-75.62	334.96	6.90	-68.72
C[N@@H+](CC(=O)N1CCCC(O)C1C(=O)[O-])CC1=CC=CC=C1	REAL300004698056	1	44	0.0	-70.39	331.98	7.69	-62.70
CC(C)[NH+]1CCN(C2=CC=C(C(=O)N3CCCC(O)C3C(=O)[O-])C=C2)CC1	REAL300004698059	0	56	0.0	-100.04	398.90	7.78	-92.26
O=C([O-])C1C(O)CCCN1C(=O)C1=CN(C2=CC=[NH+]C=C2)N=C1	REAL300004698068	1	39	0.0	-91.59	315.30	4.68	-86.91
CC1C[N@H+](CC2=CC=CC=C2)CC1C(=O)N1CCCC(O)C1C(=O)[O-]	REAL300004698095	0	51	0.0	-83.42	377.42	9.06	-74.36
CC1C[N@@H+](CC2=CC=CC=C2)CC1C(=O)N1CCCC(O)C1C(=O)[O-]	REAL300004698095	1	51	0.0	-92.49	378.76	8.18	-84.31
C[NH+](C)CCOC1=CC=C(C=CC(=O)N2CCCC(O)C2C(=O)[O-])C=C1	REAL300004698112	0	52	0.0	-98.37	396.22	8.37	-90.00
C[NH+]1CCC(OCC(=O)N2CCCC(O)C2C(=O)[O-])CC1	REAL300004698123	0	45	0.0	-95.09	338.36	5.11	-89.98
O=C([O-])C1C(O)CCCN1C(=O)C1=CC=C(C[NH+]2CCCCC2)O1	REAL300004698127	0	48	0.0	-96.99	360.37	7.14	-89.85
O=C([O-])C1C(O)CCCN1C(=O)C[NH+]1CCC(CO)CC1	REAL300004698273	1	45	0.0	-67.66	328.50	3.32	-64.34
C[N@@H+]1CC(C(=O)N2CCCC(O)C2C(=O)[O-])C(C(F)(F)F)C1	REAL300004698428	0	41	0.0	-88.70	303.88	4.90	-83.80
C[N@H+]1CC(C(=O)N2CCCC(O)C2C(=O)[O-])C(C(F)(F)F)C1	REAL300004698428	1	41	0.0	-83.63	294.98	5.89	-77.74
C[NH+](C)CCC1=CC=CC(C(=O)N2CCCC(O)C2C(=O)[O-])=C1	REAL300004698769	0	47	0.0	-92.20	355.04	8.36	-83.84
C[NH+](C)CCOC1=CC=C(C(=O)N2CCCC(O)C2C(=O)[O-])C=C1	REAL300004698774	0	48	0.0	-99.03	361.57	7.19	-91.84
O=C([O-])C1C(O)CCCN1C(=O)CC1CC[NH+](CC2=CC=CC=C2)CC1	REAL300004698846	0	54	0.0	-81.26	394.76	10.15	-71.11
CC1C[N@H+](CC2=CC=C(C(=O)N3CCCC(O)C3C(=O)[O-])C=C2)CCO1	REAL300004698848	1	52	0.0	-85.32	387.86	7.20	-78.12
CC1C[N@@H+](CC2=CC=C(C(=O)N3CCCC(O)C3C(=O)[O-])C=C2)CCO1	REAL300004698848	1	52	0.0	-102.52	376.87	7.76	-94.76
CC1=[NH+]C=C2C=CC(C(=O)N3CCCC(O)C3C(=O)[O-])=CN12	REAL300004698871	0	39	0.0	-79.44	305.35	7.28	-72.16
CC(C)C[N@@H+]1CCCC(C(=O)N2CCCC(O)C2C(=O)[O-])C1	REAL300004698908	0	50	0.0	-75.25	352.81	7.68	-67.57
CC(C)C[N@H+]1CCCC(C(=O)N2CCCC(O)C2C(=O)[O-])C1	REAL300004698908	1	50	0.0	-67.16	348.58	6.96	-60.20
CC(C)(C)C(O)CC(CO)NC(=O)C[N@@H+]1CCCC(C(=O)[O-])C1	REAL300004698995	0	53	0.0	-47.51	390.26	2.39	-45.12
CC(C)(C)C(O)CC(CO)NC(=O)C[N@H+]1CCCC(C(=O)[O-])C1	REAL300004698995	1	53	0.0	-45.01	382.73	1.94	-43.07
CS(=O)(=O)NC1CCCN(C(=O)C[N@@H+]2CCCC(C(=O)[O-])C2)C1	REAL300004699134	0	48	0.0	-56.99	369.63	3.48	-53.51
CS(=O)(=O)NC1CCCN(C(=O)C[N@H+]2CCCC(C(=O)[O-])C2)C1	REAL300004699134	1	48	0.0	-54.15	360.64	2.97	-51.18
O=C([O-])C1CCC[N@H+](CC(=O)NC2=CC=C(Cl)C=C2NC2=CC=CC=C2)C1	REAL300004699249	1	49	0.0	-50.86	388.28	10.44	-40.42
O=C([O-])C1CCC[N@@H+](CC(=O)NC2=CC=C(Cl)C=C2NC2=CC=CC=C2)C1	REAL300004699249	1	49	0.0	-46.39	389.61	9.94	-36.45
O=C([O-])C1CCC[N@H+](CC(=O)N2CCCSC3=CC=CC=C32)C1	REAL300004699347	1	45	0.0	-41.42	345.30	10.33	-31.09
O=C([O-])C1CCC[N@@H+](CC(=O)N2CCCSC3=CC=CC=C32)C1	REAL300004699347	1	45	0.0	-44.91	346.08	10.76	-34.15
O=C([O-])C1CCC[N@H+](CC(=O)N2CCC3=C(C2)N=NN3C2=CC=CC=C2)C1	REAL300004699463	0	50	0.0	-55.29	385.34	9.32	-45.97
O=C([O-])C1CCC[N@@H+](CC(=O)N2CCC3=C(C2)N=NN3C2=CC=CC=C2)C1	REAL300004699463	1	50	0.0	-54.25	385.45	9.31	-44.94
O=C([O-])C1CCC[N@H+](CC(=O)N2CC3CCC(=O)C4=C3C2=CC=C4)C1	REAL300004699588	0	47	0.0	-48.35	347.98	9.47	-38.88
O=C([O-])C1CCC[N@@H+](CC(=O)N2CC3CCC(=O)C4=C3C2=CC=C4)C1	REAL300004699588	1	47	0.0	-50.30	349.69	9.92	-40.38
CC1=CC(C)=C(CNC(=O)C[N@@H+]2CCCC(C(=O)[O-])C2)C=N1	REAL300004699673	0	45	0.0	-48.10	344.55	6.99	-41.11
CC1=CC(C)=C(CNC(=O)C[N@H+]2CCCC(C(=O)[O-])C2)C=N1	REAL300004699673	1	45	0.0	-50.84	350.74	7.02	-43.82
O=C([O-])C1CCC[N@@H+](CC(=O)NC2=CC=CC=C2C(O)C2=CC=CC=N2)C1	REAL300004699768	0	50	0.0	-47.57	380.21	7.04	-40.53
O=C([O-])C1CCC[N@H+](CC(=O)NC2=CC=CC=C2C(O)C2=CC=CC=N2)C1	REAL300004699768	1	50	0.0	-53.57	384.26	6.98	-46.59
CC1=CC(NC(=O)C[N@@H+]2CCCC(C(=O)[O-])C2)=CC=C1OC1=CC=NC=C1	REAL300004699884	0	50	0.0	-52.97	394.82	9.13	-43.84
CC1=CC(NC(=O)C[N@H+]2CCCC(C(=O)[O-])C2)=CC=C1OC1=CC=NC=C1	REAL300004699884	1	50	0.0	-54.28	389.23	9.16	-45.12
O=C([O-])C1CCC[N@@H+](CC(=O)NCC2=CC=C(S(=O)(=O)CCO)C=C2)C1	REAL300004700134	0	50	0.0	-55.34	404.08	2.49	-52.85
O=C([O-])C1CCC[N@H+](CC(=O)NCC2=CC=C(S(=O)(=O)CCO)C=C2)C1	REAL300004700134	1	50	0.0	-57.66	410.27	2.51	-55.15
CN(C)S(=O)(=O)NCCNC(=O)C[N@@H+]1CCCC(C(=O)[O-])C1	REAL300004700304	0	46	0.0	-56.98	369.44	0.95	-56.03
CN(C)S(=O)(=O)NCCNC(=O)C[N@H+]1CCCC(C(=O)[O-])C1	REAL300004700304	1	46	0.0	-58.31	370.07	0.89	-57.42
C[C@@H]1CN(C2=CC=C(NC(=O)C[N@@H+]3CCCC(C(=O)[O-])C3)C=C2)C[C@H](C)O1	REAL300004700460	0	56	0.0	-51.30	416.69	7.58	-43.72
C[C@@H]1CN(C2=CC=C(NC(=O)C[N@H+]3CCCC(C(=O)[O-])C3)C=C2)C[C@H](C)O1	REAL300004700460	1	56	0.0	-48.20	409.96	7.15	-41.05
CC1(C)CC(C)(C)C2=CC(NC(=O)C[N@@H+]3CCCC(C(=O)[O-])C3)=CC=C21	REAL300004700589	0	56	0.0	-46.36	404.59	10.73	-35.63
CC1(C)CC(C)(C)C2=CC(NC(=O)C[N@H+]3CCCC(C(=O)[O-])C3)=CC=C21	REAL300004700589	1	56	0.0	-49.15	404.65	11.19	-37.96
CC(CO)(NC(=O)C[N@@H+]1CCCC(C(=O)[O-])C1)C1=CC=CC(C(F)(F)F)=C1	REAL300004700761	0	50	0.0	-50.34	391.58	6.46	-43.88
CC(CO)(NC(=O)C[N@H+]1CCCC(C(=O)[O-])C1)C1=CC=CC(C(F)(F)F)=C1	REAL300004700761	1	50	0.0	-48.39	386.09	6.49	-41.90
O=C([O-])C1CCC[N@@H+](CC(=O)NC(CO)C2=CC=CC=C2OC(F)(F)F)C1	REAL300004700856	0	48	0.0	-47.48	381.30	4.44	-43.04
O=C([O-])C1CCC[N@H+](CC(=O)NC(CO)C2=CC=CC=C2OC(F)(F)F)C1	REAL300004700856	1	48	0.0	-49.42	382.02	4.93	-44.49
CC(NC(=O)C[N@@H+]1CCCC(C(=O)[O-])C1)C1OCCC2=C1C=CS2	REAL300004700964	0	48	0.0	-48.34	375.20	7.43	-40.91
CC(NC(=O)C[N@H+]1CCCC(C(=O)[O-])C1)C1OCCC2=C1C=CS2	REAL300004700964	1	48	0.0	-48.33	369.82	7.46	-40.87
CC(C)(C)C1=CCN(C(=O)C[N@@H+]2CCCC(C(=O)[O-])C2)CC1	REAL300004701059	0	50	0.0	-45.79	361.20	9.71	-36.08
CC(C)(C)C1=CCN(C(=O)C[N@H+]2CCCC(C(=O)[O-])C2)CC1	REAL300004701059	1	50	0.0	-46.71	361.07	9.70	-37.01
O=C([O-])C1CCC[N@H+](CC(=O)NC2=CN=CC3=CC=CC=C32)C1	REAL300004701126	0	42	0.0	-55.22	322.33	7.89	-47.33
O=C([O-])C1CCC[N@@H+](CC(=O)NC2=CN=CC3=CC=CC=C32)C1	REAL300004701126	1	42	0.0	-53.48	328.74	7.88	-45.60
CC1CN(C(=O)C[N@@H+]2CCCC(C(=O)[O-])C2)C2=CC=CC=C2O1	REAL300004701202	0	45	0.0	-52.30	333.95	8.74	-43.56
CC1CN(C(=O)C[N@H+]2CCCC(C(=O)[O-])C2)C2=CC=CC=C2O1	REAL300004701202	1	45	0.0	-52.00	340.61	8.87	-43.13
COC1=CC=C([C@@H](C)NC(=O)C[N@@H+]2CCCC(C(=O)[O-])C2)C=C1C	REAL300004701342	0	50	0.0	-49.65	383.13	8.30	-41.35
COC1=CC=C([C@@H](C)NC(=O)C[N@H+]2CCCC(C(=O)[O-])C2)C=C1C	REAL300004701342	1	50	0.0	-50.03	377.63	8.32	-41.71
O=C([O-])C1CCC[N@H+](CC(=O)N2C[C@@H]3CS(=O)(=O)C[C@@H]3C2)C1	REAL300004701464	0	44	0.0	-61.07	341.93	4.44	-56.63
O=C([O-])C1CCC[N@@H+](CC(=O)N2C[C@@H]3CS(=O)(=O)C[C@@H]3C2)C1	REAL300004701464	1	44	0.0	-60.19	340.74	4.43	-55.76
CC1=CC(S(N)(=O)=O)=CC(NC(=O)C[N@@H+]2CCCC(C(=O)[O-])C2)=C1C	REAL300004701576	1	48	0.0	-55.49	374.37	3.28	-52.21
CC1=CC(S(N)(=O)=O)=CC(NC(=O)C[N@H+]2CCCC(C(=O)[O-])C2)=C1C	REAL300004701576	1	48	0.0	-61.42	373.45	3.65	-57.77
O=C([O-])C1CCC[N@H+](CC(=O)NC2=CC=C(CN3C=CN=C3)C=C2)C1	REAL300004701690	0	47	0.0	-56.10	374.17	10.56	-45.54
O=C([O-])C1CCC[N@@H+](CC(=O)NC2=CC=C(CN3C=CN=C3)C=C2)C1	REAL300004701690	1	47	0.0	-55.43	374.00	10.57	-44.86
O=C(C[N@H+]1CCCC(C(=O)[O-])C1)NCC1=NN=C2CCCCCN12	REAL300004701815	0	49	0.0	-54.91	367.22	7.69	-47.22
O=C(C[N@@H+]1CCCC(C(=O)[O-])C1)NCC1=NN=C2CCCCCN12	REAL300004701815	1	49	0.0	-51.11	362.05	7.68	-43.43
O=C([O-])C1=CC=C(C(=O)N(CCC[NH+]2CCOCC2)CC2=CC=NC=C2)C=C1	REAL300004701863	1	53	0.0	-84.82	414.62	9.51	-75.31
O=C([O-])C1=CC=CC(C(=O)N(CCC[NH+]2CCOCC2)CC2=CC=NC=C2)=C1	REAL300004701864	1	53	0.0	-105.12	413.86	9.48	-95.64
O=C([O-])C1=CC=C(C(=O)N(CCC[NH+]2CCOCC2)CC2=CC=NC=C2)S1	REAL300004701865	1	50	0.0	-80.55	402.45	8.24	-72.31
O=C([O-])C1=CC=CC(C(=O)N(CCC[NH+]2CCOCC2)CC2=CC=NC=C2)=N1	REAL300004701866	1	52	0.0	-47.36	408.62	8.94	-38.42
O=C([O-])C1=CC(C(=O)N(CCC[NH+]2CCOCC2)CC2=CC=NC=C2)=CC=N1	REAL300004701867	1	52	0.0	-105.46	409.88	7.73	-97.73
O=C([O-])C1=CC=C(C(=O)N(CCC[NH+]2CCOCC2)CC2=CC=NC=C2)O1	REAL300004701868	1	50	0.0	-75.69	397.91	8.34	-67.35
O=C([O-])C1=CC=CC(CC(=O)N(CCC[NH+]2CCOCC2)CC2=CC=NC=C2)=C1	REAL300004701869	1	56	0.0	-82.86	439.21	10.43	-72.43
O=C([O-])C1CCCC(C(=O)N(CCC[NH+]2CCOCC2)CC2=CC=NC=C2)C1	REAL300004701870	1	59	0.0	-96.56	444.19	10.02	-86.54
O=C([O-])C1=CC=C(C(=O)N(CCC[NH+]2CCOCC2)CC2=CC=NC=C2)C=N1	REAL300004701871	1	52	0.0	-81.18	410.01	7.65	-73.53
O=C([O-])C1=CC=C(C(=O)N(CCC[NH+]2CCOCC2)CC2=CC=NC=C2)N=C1	REAL300004701872	1	52	0.0	-74.22	407.88	9.07	-65.15
CC(C)(CC(=O)[O-])CC(=O)N(CCC[NH+]1CCOCC1)CC1=CC=NC=C1	REAL300004701873	1	58	0.0	-78.64	423.82	9.23	-69.41
O=C([O-])C1=CN=C(C(=O)N(CCC[NH+]2CCOCC2)CC2=CC=NC=C2)C=N1	REAL300004701874	1	51	0.0	-69.71	406.64	7.27	-62.44
O=C([O-])[C@H]1CC[C@H](C(=O)N(CCC[NH+]2CCOCC2)CC2=CC=NC=C2)CC1	REAL300004701875	1	59	0.0	-83.36	440.81	9.92	-73.44
O=C([O-])C1CCC(C(=O)N(CCC[NH+]2CCOCC2)CC2=CC=NC=C2)CC1	REAL300004701876	1	59	0.0	-104.16	436.59	9.86	-94.30
O=C([O-])C1=CC=C(CC(=O)N(CCC[NH+]2CCOCC2)CC2=CC=NC=C2)C=C1	REAL300004701877	1	56	0.0	-91.24	440.57	10.53	-80.71
O=C([O-])C1=CN(CC(=O)N(CCC[NH+]2CCOCC2)CC2=CC=NC=C2)N=N1	REAL300004701878	1	52	0.0	-91.40	417.89	6.44	-84.96
CC1=NC(C(=O)N(CCC[NH+]2CCOCC2)CC2=CC=NC=C2)=CC=C1C(=O)[O-]	REAL300004701879	1	55	0.0	-73.91	424.20	9.55	-64.36
O=C([O-])C1=CC=C(C(=O)N(CCC[NH+]2CCOCC2)CC2=CC=NC=C2)C=C1	REAL300004701880	1	53	0.0	-84.82	414.62	9.51	-75.31
O=C([O-])[C@@H]1CC[C@H](C(=O)N(CCC[NH+]2CCOCC2)CC2=CC=NC=C2)C1	REAL300004701881	1	56	0.0	-81.79	415.47	9.02	-72.77
O=C([O-])CC1=CC=CC(C(=O)N(CCC[NH+]2CCOCC2)CC2=CC=NC=C2)=C1	REAL300004701882	1	56	0.0	-96.39	436.06	10.27	-86.12
O=C([O-])CC1=C(C(=O)N(CCC[NH+]2CCOCC2)CC2=CC=NC=C2)C=CO1	REAL300004701883	1	53	0.0	-91.90	411.49	8.37	-83.53
O=C([O-])C1=CC=NC(C(=O)N(CCC[NH+]2CCOCC2)CC2=CC=NC=C2)=C1	REAL300004701884	1	52	0.0	-86.56	411.33	9.17	-77.39
CC(C)(CC(=O)[O-])CC(=O)N(CCC[NH+]1CCOCC1)CC1=CC=NC=C1	REAL300004701885	1	58	0.0	-78.64	423.82	9.23	-69.41
O=C([O-])CCCC(=O)N(CCC[NH+]1CCOCC1)CC1=CC=NC=C1	REAL300004701886	1	52	0.0	-81.14	401.32	8.37	-72.77
CC(CC(=O)[O-])CC(=O)N(CCC[NH+]1CCOCC1)CC1=CC=NC=C1	REAL300004701887	1	55	0.0	-79.71	414.12	8.81	-70.90
CC1=C(C(=O)N(CCC[NH+]2CCOCC2)CC2=CC=NC=C2)C=C(C(=O)[O-])O1	REAL300004701889	1	53	0.0	-64.09	416.03	8.73	-55.36
CC1=C(C(=O)[O-])OC(C(=O)N(CCC[NH+]2CCOCC2)CC2=CC=NC=C2)=C1	REAL300004701890	1	53	0.0	-75.40	416.01	8.94	-66.46
O=C([O-])C1=CN(CC(=O)N(CCC[NH+]2CCOCC2)CC2=CC=NC=C2)N=C1	REAL300004701891	1	53	0.0	-88.58	422.77	7.92	-80.66
O=C([O-])CSCCC(=O)N(CCC[NH+]1CCOCC1)CC1=CC=NC=C1	REAL300004701893	1	53	0.0	-78.96	424.35	8.96	-70.00
O=C([O-])C1=CC=C(C(=O)N(CCC[NH+]2CCOCC2)CC2=CC=NC=C2)N=C1	REAL300004701894	1	52	0.0	-74.22	407.88	9.07	-65.15
O=C([O-])COCC(=O)N(CCC[NH+]1CCOCC1)CC1=CC=NC=C1	REAL300004701895	1	50	0.0	-83.31	393.46	7.65	-75.66
CN1N=C(C(=O)[O-])C=C1C(=O)N(CCC[NH+]1CCOCC1)CC1=CC=NC=C1	REAL300004701896	1	53	0.0	-82.18	410.98	7.23	-74.95
C[C@@H]1C[C@H](C(=O)N(CCC[NH+]2CCOCC2)CC2=CC=NC=C2)O[C@H]1C(=O)[O-]	REAL300004701897	1	57	0.0	-86.45	439.65	9.39	-77.06
O=C([O-])CC1=CC=C(C(=O)N(CCC[NH+]2CCOCC2)CC2=CC=NC=C2)C=C1	REAL300004701898	1	56	0.0	-84.11	436.77	10.29	-73.82
O=C([O-])C1=COC(C=CC(=O)N(CCC[NH+]2CCOCC2)CC2=CC=NC=C2)=C1	REAL300004701899	1	54	0.0	-80.86	429.68	9.07	-71.79
O=C([O-])C1=CC=C(C=CC(=O)N(CCC[NH+]2CCOCC2)CC2=CC=NC=C2)O1	REAL300004701900	1	54	0.0	-81.20	436.73	9.66	-71.54
O=C([O-])[C@@H]1CC[C@H](C(=O)N(CCC[NH+]2CCOCC2)CC2=CC=NC=C2)C1	REAL300004701901	1	56	0.0	-81.79	415.47	9.02	-72.77
CC1=CC=C(C(=O)N(CCC[NH+]2CCOCC2)CC2=CC=NC=C2)C=C1C(=O)[O-]	REAL300004701902	1	56	0.0	-105.43	429.42	10.04	-95.39
O=C([O-])C1=CN=CC(C(=O)N(CCC[NH+]2CCOCC2)CC2=CC=NC=C2)=C1	REAL300004701903	1	52	0.0	-70.59	405.77	7.18	-63.41
CC1=NC=C(C(=O)[O-])C=C1C(=O)N(CCC[NH+]1CCOCC1)CC1=CC=NC=C1	REAL300004701904	1	55	0.0	-65.88	435.03	8.44	-57.44
O=C([O-])C1=NN(CC(=O)N(CCC[NH+]2CCOCC2)CC2=CC=NC=C2)C=C1	REAL300004701905	1	53	0.0	-92.35	422.08	7.95	-84.40
O=C([O-])[C@@H]1CC[C@@H]1C(=O)N(CCC[NH+]1CCOCC1)CC1=CC=NC=C1	REAL300004701906	1	53	0.0	-74.87	403.87	8.68	-66.19
O=C([O-])[C@@H]1CC[C@@H]1C(=O)N(CCC[NH+]1CCOCC1)CC1=CC=NC=C1	REAL300004701907	1	53	0.0	-74.87	403.87	8.68	-66.19
O=C([O-])[C@@H]1C[C@@H]1C(=O)N(CCC[NH+]1CCOCC1)CC1=CC=NC=C1	REAL300004701908	1	50	0.0	-80.93	388.38	8.82	-72.11
CC1=C(C(=O)N(CCC[NH+]2CCOCC2)CC2=CC=NC=C2)OC(C(=O)[O-])=C1	REAL300004701909	1	53	0.0	-55.65	415.03	8.95	-46.70
CCC(C(=O)[O-])C(=O)N(CCC[NH+]1CCOCC1)CC1=CC=NC=C1	REAL300004701910	1	52	0.0	-82.62	396.72	8.55	-74.07
CC(C)C(C(=O)[O-])C(=O)N(CCC[NH+]1CCOCC1)CC1=CC=NC=C1	REAL300004701911	1	55	0.0	-75.23	416.94	9.38	-65.85
O=C([O-])[C@@H]1CCCC[C@@H]1C(=O)N(CCC[NH+]1CCOCC1)CC1=CC=NC=C1	REAL300004701912	1	59	0.0	-85.00	422.29	10.14	-74.86
O=C([O-])[C@@H]1C[C@H]1C(=O)N(CCC[NH+]1CCOCC1)CC1=CC=NC=C1	REAL300004701913	1	50	0.0	-75.88	391.44	8.27	-67.61
O=C([O-])C1CC12CC(C(=O)N(CCC[NH+]1CCOCC1)CC1=CC=NC=C1)C2	REAL300004701914	1	57	0.0	-87.77	437.94	10.15	-77.62
O=C([O-])[C@H]1C[C@@H](C(=O)N(CCC[NH+]2CCOCC2)CC2=CC=NC=C2)C1	REAL300004701915	1	53	0.0	-80.27	403.65	8.62	-71.65
CC(C)[C@@]1(C(=O)[O-])C[C@@H]1C(=O)N(CCC[NH+]1CCOCC1)CC1=CC=NC=C1	REAL300004701916	1	59	0.0	-77.97	447.16	10.63	-67.34
CC1=CC=C(C(=O)[O-])C=C1C(=O)N(CCC[NH+]1CCOCC1)CC1=CC=NC=C1	REAL300004701917	1	56	0.0	-64.37	435.13	10.11	-54.26
CC1(C(=O)[O-])CC(C(=O)N(CCC[NH+]2CCOCC2)CC2=CC=NC=C2)C1	REAL300004701918	1	56	0.0	-77.70	422.00	9.11	-68.59
CC1=C(C(=O)[O-])C=NC=C1C(=O)N(CCC[NH+]1CCOCC1)CC1=CC=NC=C1	REAL300004701920	1	55	0.0	-70.93	428.15	8.30	-62.63
CCCC(C(=O)[O-])C(=O)N(CCC[NH+]1CCOCC1)CC1=CC=NC=C1	REAL300004701921	1	55	0.0	-61.02	413.51	8.65	-52.37
CC1=CC(C(=O)[O-])=CC=C1C(=O)N(CCC[NH+]1CCOCC1)CC1=CC=NC=C1	REAL300004701922	1	56	0.0	-85.18	437.64	10.27	-74.91
CN1C(C(=O)[O-])=CC=C1C(=O)N(CCC[NH+]1CCOCC1)CC1=CC=NC=C1	REAL300004701923	1	54	0.0	-78.38	410.70	8.70	-69.68
O=C([O-])CC1(CC(=O)N(CCC[NH+]2CCOCC2)CC2=CC=NC=C2)CC1	REAL300004701924	1	56	0.0	-79.25	426.68	9.54	-69.71
COC(C(=O)[O-])C(=O)N(CCC[NH+]1CCOCC1)CC1=CC=NC=C1	REAL300004701926	1	50	0.0	-58.46	390.28	7.25	-51.21
C[C@]1(C(=O)N(CCC[NH+]2CCOCC2)CC2=CC=NC=C2)C[C@H]1C(=O)[O-]	REAL300004701927	1	53	0.0	-80.77	393.78	8.97	-71.80
CC(C(=O)[O-])C(=O)N(CCC[NH+]1CCOCC1)CC1=CC=NC=C1	REAL300004701928	1	49	0.0	-74.81	371.85	7.15	-67.66
CC1=C(C(=O)[O-])C=CC=C1C(=O)N(CCC[NH+]1CCOCC1)CC1=CC=NC=C1	REAL300004701929	1	56	0.0	-92.18	432.34	10.15	-82.03
O=C([O-])C1=CSC(C(=O)N(CCC[NH+]2CCOCC2)CC2=CC=NC=C2)=C1	REAL300004701930	1	50	0.0	-83.15	405.37	8.89	-74.26
CC(C)[C@]1(C(=O)N(CCC[NH+]2CCOCC2)CC2=CC=NC=C2)C[C@H]1C(=O)[O-]	REAL300004701931	1	59	0.0	-53.17	429.54	9.28	-43.89
CC1(C)[C@H](C(=O)[O-])[C@@H]1C(=O)N(CCC[NH+]1CCOCC1)CC1=CC=NC=C1	REAL300004701932	1	56	0.0	-66.45	412.74	8.92	-57.53
O=C([O-])C1CCC[N@@H+](CC(=O)NCC(O)CN2CCOCC2)C1	REAL300004702062	0	50	0.0	-48.91	371.22	0.42	-48.49
O=C([O-])C1CCC[N@H+](CC(=O)NCC(O)CN2CCOCC2)C1	REAL300004702062	1	50	0.0	-50.33	377.41	0.43	-49.90
O=C([O-])C1CCC[N@H+](CC(=O)N2CCN(CC3=CC=CS3)CC2)C1	REAL300004702184	0	49	0.0	-44.60	370.55	7.41	-37.19
O=C([O-])C1CCC[N@@H+](CC(=O)N2CCN(CC3=CC=CS3)CC2)C1	REAL300004702184	1	49	0.0	-46.53	377.43	7.70	-38.83
COC1=CC=C(CN2CCN(C(=O)C[N@@H+]3CCCC(C(=O)[O-])C3)CC2)C=C1F	REAL300004702302	0	56	0.0	-51.09	422.66	7.90	-43.19
COC1=CC=C(CN2CCN(C(=O)C[N@H+]3CCCC(C(=O)[O-])C3)CC2)C=C1F	REAL300004702302	1	56	0.0	-48.46	415.93	7.65	-40.81
CN(C)C1=CC=C(CN(C)C(=O)C[N@@H+]2CCCC(C(=O)[O-])C2)C=C1	REAL300004702494	0	51	0.0	-46.87	385.09	9.87	-37.00
CN(C)C1=CC=C(CN(C)C(=O)C[N@H+]2CCCC(C(=O)[O-])C2)C=C1	REAL300004702494	1	51	0.0	-44.47	378.99	9.44	-35.03
CCN(CC1=CC=C(N(C)C)C=C1)C(=O)C[N@@H+]1CCCC(C(=O)[O-])C1	REAL300004702619	0	54	0.0	-43.90	398.39	10.37	-33.53
CCN(CC1=CC=C(N(C)C)C=C1)C(=O)C[N@H+]1CCCC(C(=O)[O-])C1	REAL300004702619	1	54	0.0	-48.10	398.84	10.81	-37.29
O=C([O-])C1=CC=C(S(=O)(=O)N2CCCC2C(=O)NCC[NH+]2CCCC2)O1	REAL300004702671	0	49	0.0	-85.13	403.55	5.31	-79.82
O=C([O-])C1=C(CSC2=CC=CC=C2C(=O)NCC[NH+]2CCCC2)OC=C1	REAL300004702672	0	48	0.0	-83.72	395.25	9.66	-74.06
CC(SC1=CC=CC=C1C(=O)NCC[NH+]1CCCC1)C(=O)[O-]	REAL300004702673	0	44	0.0	-81.04	351.79	8.40	-72.64
CCOC1=CC(C(=O)NCC[NH+]2CCCC2)=CC=C1OCC(=O)[O-]	REAL300004702674	0	48	0.0	-80.79	381.04	7.59	-73.20
O=C([O-])C1=CC=C(S(=O)(=O)NCC(=O)NCC[NH+]2CCCC2)C=C1	REAL300004702675	0	45	0.0	-77.54	377.68	3.02	-74.52
O=C([O-])C1=CC(C(=O)NCC[NH+]2CCCC2)=CC([N+](=O)[O-])=C1	REAL300004702676	0	39	0.0	-62.08	325.52	7.20	-54.88
CC1=NN(C2=CC=C(C(=O)NCC[NH+]3CCCC3)C=C2)C(C)=C1CCC(=O)[O-]	REAL300004702677	0	56	0.0	-80.18	436.25	10.17	-70.01
O=C([O-])C1=CC(C(=O)NCC[NH+]2CCCC2)=CC([N+](=O)[O-])=C1	REAL300004702678	0	39	0.0	-62.08	325.52	7.20	-54.88
CC1=C(C(=O)[O-])C=NN1C1=CC=C(C(=O)NCC[NH+]2CCCC2)C=C1	REAL300004702679	0	47	0.0	-81.61	372.35	8.10	-73.51
O=C([O-])C1=C(C(F)(F)F)N(C2=CC=C(C(=O)NCC[NH+]3CCCC3)C=C2)N=C1	REAL300004702680	0	47	0.0	-74.83	383.99	8.24	-66.59
O=C([O-])C1=CC=C(S(=O)(=O)N2CCC(C(=O)NCC[NH+]3CCCC3)CC2)O1	REAL300004702681	0	52	0.0	-86.26	421.95	4.86	-81.40
O=C([O-])C1=NN(C2=CC=CC=C2)C(C(=O)NCC[NH+]2CCCC2)=C1	REAL300004702682	0	44	0.0	-76.11	357.08	7.66	-68.45
CC1=CC(C(=O)NCC[NH+]2CCCC2)=CC(C)=C1OCC(=O)[O-]	REAL300004702683	0	47	0.0	-77.72	372.45	8.38	-69.34
O=C([O-])C1=CC(Br)=CC(C(=O)NCC[NH+]2CCCC2)=C1	REAL300004702684	0	37	0.0	-77.29	320.25	7.24	-70.05
O=C([O-])C1=CC=CC=C1C1=CC=CC=C1C(=O)NCC[NH+]1CCCC1	REAL300004702685	0	47	0.0	-68.55	365.13	9.98	-58.57
O=C([O-])C1=C2N=CC=C(C(=O)NCC[NH+]3CCCC3)N2N=C1	REAL300004702686	0	39	0.0	-75.51	320.09	5.90	-69.61
O=C([O-])CC1=C(C(=O)NCC[NH+]2CCCC2)NC2=CC=CC=C21	REAL300004702687	0	44	0.0	-79.94	351.12	7.35	-72.59
O=C([O-])C1=CC=C2CCCC(CC(=O)NCC[NH+]3CCCC3)C2=C1	REAL300004702688	0	50	0.0	-72.50	377.14	9.49	-63.01
O=C([O-])C1=NN(C2=CC=CC=C2)C(C(=O)NCC[NH+]2CCCC2)C1	REAL300004702689	0	46	0.0	-82.18	365.54	7.10	-75.08
O=C([O-])C1(C(=O)NCC[NH+]2CCCC2)CC1C1=CC=CC=C1	REAL300004702690	0	44	0.0	-48.85	337.27	8.37	-40.48
O=C([O-])CC1=C(C(=O)NCC[NH+]2CCCC2)NC2=CC=CC=C21	REAL300004702691	0	44	0.0	-79.94	351.12	7.35	-72.59
O=C([O-])C1=CN(CC(=O)NCC[NH+]2CCCC2)C2=CC=CC=C12	REAL300004702692	0	44	0.0	-93.48	356.98	8.77	-84.71
O=C([O-])C1=CC2=C(S1)SC(C(=O)NCC[NH+]1CCCC1)=C2	REAL300004702693	0	37	0.0	-76.17	328.04	7.17	-69.00
COC1=CC(C(=O)[O-])=C(Cl)C(C(=O)NCC[NH+]2CCCC2)=C1	REAL300004702694	0	41	0.0	-77.45	335.94	6.28	-71.17
O=C([O-])C1=C2C=C(C(=O)NCC[NH+]3CCCC3)SC2=CC=C1	REAL300004702695	0	40	0.0	-81.80	333.40	7.87	-73.93
O=C([O-])C1=CSC2=C1NC(C(=O)NCC[NH+]1CCCC1)=C2	REAL300004702696	0	38	0.0	-65.31	323.40	5.60	-59.71
O=C([O-])C1=CC2=C(C=C(C(=O)NCC[NH+]3CCCC3)N2)S1	REAL300004702697	0	38	0.0	-77.24	323.58	5.74	-71.50
O=C([O-])C1=CC=CC2=C(C(=O)NCC[NH+]3CCCC3)C=CC=C12	REAL300004702698	0	43	0.0	-82.52	334.97	8.71	-73.81
O=C([O-])C1=C2CCCCC2=C(C(=O)NCC[NH+]2CCCC2)S1	REAL300004702699	0	44	0.0	-67.99	347.97	8.18	-59.81
CCCCNS(=O)(=O)C1=CC=CC(NC(=O)C[N@@H+]2CCCC(C(=O)[O-])C2)=C1	REAL300004702764	1	54	0.0	-56.53	430.57	5.87	-50.66
CCCCNS(=O)(=O)C1=CC=CC(NC(=O)C[N@H+]2CCCC(C(=O)[O-])C2)=C1	REAL300004702764	1	54	0.0	-61.61	425.38	5.87	-55.74
CC(C)C[N@@H+]1CCOC(CNC(=O)C2=CC=C(C(=O)[O-])C=C2)C1	REAL300004702797	0	47	0.0	-74.52	359.13	7.17	-67.35
CC(C)C[N@H+]1CCOC(CNC(=O)C2=CC=C(C(=O)[O-])C=C2)C1	REAL300004702797	1	47	0.0	-76.68	365.67	7.23	-69.45
CC(C)C[N@@H+]1CCOC(CNC(=O)C2=CC=CC(OCC(=O)[O-])=C2)C1	REAL300004702798	0	51	0.0	-78.77	390.22	7.43	-71.34
CC(C)C[N@H+]1CCOC(CNC(=O)C2=CC=CC(OCC(=O)[O-])=C2)C1	REAL300004702798	1	51	0.0	-82.74	396.76	7.50	-75.24
CC(C)C[N@@H+]1CCOC(CNC(=O)C2=CC=CC(C(=O)[O-])=C2)C1	REAL300004702799	0	47	0.0	-81.39	359.14	7.15	-74.24
CC(C)C[N@H+]1CCOC(CNC(=O)C2=CC=CC(C(=O)[O-])=C2)C1	REAL300004702799	1	47	0.0	-85.72	365.68	7.22	-78.50
CC(C)C[N@@H+]1CCOC(CNC(=O)C2=CC=C(C(=O)[O-])S2)C1	REAL300004702800	0	44	0.0	-69.34	353.24	6.30	-63.04
CC(C)C[N@H+]1CCOC(CNC(=O)C2=CC=C(C(=O)[O-])S2)C1	REAL300004702800	1	44	0.0	-69.43	353.55	6.23	-63.20
CC(C)C[N@@H+]1CCOC(CNC(=O)C2=CC=CC(C(=O)[O-])=N2)C1	REAL300004702801	0	46	0.0	-66.36	357.26	5.43	-60.93
CC(C)C[N@H+]1CCOC(CNC(=O)C2=CC=CC(C(=O)[O-])=N2)C1	REAL300004702801	1	46	0.0	-66.43	363.78	5.50	-60.93
CC(C)C[N@@H+]1CCOC(CNC(=O)C2=CC=CC=C2SC(C)C(=O)[O-])C1	REAL300004702802	0	54	0.0	-76.97	411.82	8.89	-68.08
CC(C)C[N@H+]1CCOC(CNC(=O)C2=CC=CC=C2SC(C)C(=O)[O-])C1	REAL300004702802	1	54	0.0	-83.10	418.45	8.98	-74.12
CCOC1=CC(C(=O)NCC2C[N@H+](CC(C)C)CCO2)=CC=C1OCC(=O)[O-]	REAL300004702803	0	58	0.0	-79.30	441.21	8.10	-71.20
CCOC1=CC(C(=O)NCC2C[N@@H+](CC(C)C)CCO2)=CC=C1OCC(=O)[O-]	REAL300004702803	1	58	0.0	-81.66	447.72	8.19	-73.47
CC(C)C[N@@H+]1CCOC(CNC(=O)CCC2=CC=C(C(=O)[O-])C=C2)C1	REAL300004702804	0	53	0.0	-78.42	405.21	8.65	-69.77
CC(C)C[N@H+]1CCOC(CNC(=O)CCC2=CC=C(C(=O)[O-])C=C2)C1	REAL300004702804	1	53	0.0	-80.45	411.74	8.73	-71.72
CC(C)C[N@@H+]1CCOC(CNC(=O)C2=CC=NC(C(=O)[O-])=C2)C1	REAL300004702805	0	46	0.0	-84.18	355.03	5.37	-78.81
CC(C)C[N@H+]1CCOC(CNC(=O)C2=CC=NC(C(=O)[O-])=C2)C1	REAL300004702805	1	46	0.0	-87.93	361.73	5.47	-82.46
CC(C)C[N@@H+]1CCOC(CNC(=O)C=CC2=CC=C(C(=O)[O-])C=C2)C1	REAL300004702806	0	51	0.0	-78.06	393.46	8.33	-69.73
CC(C)C[N@H+]1CCOC(CNC(=O)C=CC2=CC=C(C(=O)[O-])C=C2)C1	REAL300004702806	1	51	0.0	-80.15	400.19	8.42	-71.73
CC(C)C[N@@H+]1CCOC(CNC(=O)C2=CC(C(=O)[O-])=CC([N+](=O)[O-])=C2)C1	REAL300004702807	0	49	0.0	-76.89	394.33	7.84	-69.05
CC(C)C[N@H+]1CCOC(CNC(=O)C2=CC(C(=O)[O-])=CC([N+](=O)[O-])=C2)C1	REAL300004702807	1	49	0.0	-76.63	393.83	7.88	-68.75
CC(C)C[N@@H+]1CCOC(CNC(=O)C2=CC(C(=O)[O-])=CC([N+](=O)[O-])=C2)C1	REAL300004702808	0	49	0.0	-76.89	394.33	7.84	-69.05
CC(C)C[N@H+]1CCOC(CNC(=O)C2=CC(C(=O)[O-])=CC([N+](=O)[O-])=C2)C1	REAL300004702808	1	49	0.0	-76.63	393.83	7.88	-68.75
CC(C)C[N@@H+]1CCOC(CNC(=O)C2=CC(C(=O)[O-])=NN2C2=CC=CC=C2)C1	REAL300004702809	0	54	0.0	-78.56	417.03	8.17	-70.39
CC(C)C[N@H+]1CCOC(CNC(=O)C2=CC(C(=O)[O-])=NN2C2=CC=CC=C2)C1	REAL300004702809	1	54	0.0	-79.05	423.79	8.26	-70.79
CC(C)C[N@@H+]1CCOC(CNC(=O)C2=CC=C(C(=O)[O-])O2)C1	REAL300004702810	0	44	0.0	-66.04	345.38	5.54	-60.50
CC(C)C[N@H+]1CCOC(CNC(=O)C2=CC=C(C(=O)[O-])O2)C1	REAL300004702810	1	44	0.0	-66.65	352.08	5.64	-61.01
CC(C)C[N@@H+]1CCOC(CNC(=O)CCC2=CC=CC=C2C(=O)[O-])C1	REAL300004702811	0	53	0.0	-70.93	396.18	8.39	-62.54
CC(C)C[N@H+]1CCOC(CNC(=O)CCC2=CC=CC=C2C(=O)[O-])C1	REAL300004702811	1	53	0.0	-74.41	402.79	8.46	-65.95
CC1=CC(C(=O)NCC2C[N@H+](CC(C)C)CCO2)=CC(C)=C1OCC(=O)[O-]	REAL300004702812	0	57	0.0	-78.68	441.06	9.01	-69.67
CC1=CC(C(=O)NCC2C[N@@H+](CC(C)C)CCO2)=CC(C)=C1OCC(=O)[O-]	REAL300004702812	1	57	0.0	-78.62	440.74	9.07	-69.55
CC(C)C[N@@H+]1CCOC(CNC(=O)CC2=CC=CC(C(=O)[O-])=C2)C1	REAL300004702813	0	50	0.0	-81.27	383.82	7.83	-73.44
CC(C)C[N@H+]1CCOC(CNC(=O)CC2=CC=CC(C(=O)[O-])=C2)C1	REAL300004702813	1	50	0.0	-83.30	390.31	7.92	-75.38
CC(C)C[N@@H+]1CCOC(CNC(=O)C2CCCC(C(=O)[O-])C2)C1	REAL300004702814	0	53	0.0	-83.13	391.75	7.41	-75.72
CC(C)C[N@H+]1CCOC(CNC(=O)C2CCCC(C(=O)[O-])C2)C1	REAL300004702814	1	53	0.0	-78.22	384.31	7.28	-70.94
CC(C)C[N@@H+]1CCOC(CNC(=O)C2=CC=C(C(=O)[O-])N=C2)C1	REAL300004702815	0	46	0.0	-75.05	355.01	5.38	-69.67
CC(C)C[N@H+]1CCOC(CNC(=O)C2=CC=C(C(=O)[O-])N=C2)C1	REAL300004702815	1	46	0.0	-76.77	361.54	5.45	-71.32
CC(C)C[N@@H+]1CCOC(CNC(=O)C2=CC=C(C(=O)[O-])C=N2)C1	REAL300004702816	0	46	0.0	-66.84	356.35	5.41	-61.43
CC(C)C[N@H+]1CCOC(CNC(=O)C2=CC=C(C(=O)[O-])C=N2)C1	REAL300004702816	1	46	0.0	-68.12	363.05	5.51	-62.61
CC(C)C[N@@H+]1CCOC(CNC(=O)CC(C)(C)CC(=O)[O-])C1	REAL300004702817	0	52	0.0	-71.42	368.10	6.57	-64.85
CC(C)C[N@H+]1CCOC(CNC(=O)CC(C)(C)CC(=O)[O-])C1	REAL300004702817	1	52	0.0	-74.69	374.82	6.66	-68.03
CC(C)C[N@@H+]1CCOC(CNC(=O)C2=CC=C(C(=O)[O-])C=C2F)C1	REAL300004702818	0	47	0.0	-74.05	363.46	7.21	-66.84
CC(C)C[N@H+]1CCOC(CNC(=O)C2=CC=C(C(=O)[O-])C=C2F)C1	REAL300004702818	1	47	0.0	-76.58	370.16	7.31	-69.27
CC(C)C[N@@H+]1CCOC(CNC(=O)C2=CN=C(C(=O)[O-])C=N2)C1	REAL300004702819	0	45	0.0	-68.92	352.13	3.57	-65.35
CC(C)C[N@H+]1CCOC(CNC(=O)C2=CN=C(C(=O)[O-])C=N2)C1	REAL300004702819	1	45	0.0	-70.46	358.63	3.65	-66.81
CC(C)C[N@@H+]1CCOC(CNC(=O)[C@H]2CC[C@H](C(=O)[O-])CC2)C1	REAL300004702820	0	53	0.0	-76.09	392.28	7.43	-68.66
CC(C)C[N@H+]1CCOC(CNC(=O)[C@H]2CC[C@H](C(=O)[O-])CC2)C1	REAL300004702820	1	53	0.0	-75.20	390.49	7.45	-67.75
CC(C)C[N@@H+]1CCOC(CNC(=O)C2CCC(C(=O)[O-])CC2)C1	REAL300004702821	0	53	0.0	-74.62	377.43	7.22	-67.40
CC(C)C[N@H+]1CCOC(CNC(=O)C2CCC(C(=O)[O-])CC2)C1	REAL300004702821	1	53	0.0	-76.67	383.91	7.29	-69.38
CC(C)C[N@@H+]1CCOC(CNC(=O)CC2=CC=C(C(=O)[O-])C=C2)C1	REAL300004702822	0	50	0.0	-82.45	383.81	7.84	-74.61
CC(C)C[N@H+]1CCOC(CNC(=O)CC2=CC=C(C(=O)[O-])C=C2)C1	REAL300004702822	1	50	0.0	-86.09	390.31	7.93	-78.16
CC(C)C[N@@H+]1CCOC(CNC(=O)CN2C=C(C(=O)[O-])N=N2)C1	REAL300004702823	0	46	0.0	-83.60	360.96	3.82	-79.78
CC(C)C[N@H+]1CCOC(CNC(=O)CN2C=C(C(=O)[O-])N=N2)C1	REAL300004702823	1	46	0.0	-87.80	367.46	3.90	-83.90
CC1=NC(C(=O)NCC2C[N@H+](CC(C)C)CCO2)=CC=C1C(=O)[O-]	REAL300004702824	0	49	0.0	-66.63	372.63	5.93	-60.70
CC1=NC(C(=O)NCC2C[N@@H+](CC(C)C)CCO2)=CC=C1C(=O)[O-]	REAL300004702824	1	49	0.0	-68.09	379.35	6.02	-62.07
CC(C)C[N@@H+]1CCOC(CNC(=O)C2=CC(Br)=CC(C(=O)[O-])=C2)C1	REAL300004702825	0	47	0.0	-79.06	387.45	7.78	-71.28
CC(C)C[N@H+]1CCOC(CNC(=O)C2=CC(Br)=CC(C(=O)[O-])=C2)C1	REAL300004702825	1	47	0.0	-78.64	386.93	7.84	-70.80
CC(C)C[N@@H+]1CCOC(CNC(=O)C2=CC=C(C(=O)[O-])C=C2)C1	REAL300004702826	0	47	0.0	-74.52	359.13	7.17	-67.35
CC(C)C[N@H+]1CCOC(CNC(=O)C2=CC=C(C(=O)[O-])C=C2)C1	REAL300004702826	1	47	0.0	-76.68	365.67	7.23	-69.45
CC(C)C[N@@H+]1CCOC(CNC(=O)[C@H]2CC[C@@H](C(=O)[O-])C2)C1	REAL300004702827	0	50	0.0	-80.86	373.28	6.78	-74.08
CC(C)C[N@H+]1CCOC(CNC(=O)[C@H]2CC[C@@H](C(=O)[O-])C2)C1	REAL300004702827	1	50	0.0	-81.56	374.13	6.79	-74.77
CC(C)C[N@@H+]1CCOC(CNC(=O)C2=CC=CC(CC(=O)[O-])=C2)C1	REAL300004702828	0	50	0.0	-75.77	381.13	7.90	-67.87
CC(C)C[N@H+]1CCOC(CNC(=O)C2=CC=CC(CC(=O)[O-])=C2)C1	REAL300004702828	1	50	0.0	-79.19	387.85	7.99	-71.20
CC(C)C[N@@H+]1CCOC(CNC(=O)C2=CC=CC=C2C2=CC=CC=C2C(=O)[O-])C1	REAL300004702829	0	57	0.0	-70.65	425.21	10.53	-60.12
CC(C)C[N@H+]1CCOC(CNC(=O)C2=CC=CC=C2C2=CC=CC=C2C(=O)[O-])C1	REAL300004702829	1	57	0.0	-73.33	431.62	10.63	-62.70
CC(C)C[N@@H+]1CCOC(CNC(=O)C2=C(CC(=O)[O-])OC=C2)C1	REAL300004702830	0	47	0.0	-74.12	361.60	6.07	-68.05
CC(C)C[N@H+]1CCOC(CNC(=O)C2=C(CC(=O)[O-])OC=C2)C1	REAL300004702830	1	47	0.0	-77.74	368.10	6.15	-71.59
CC1=COC(CC(=O)[O-])=C1C(=O)NCC1C[N@H+](CC(C)C)CCO1	REAL300004702831	0	50	0.0	-62.20	388.44	6.69	-55.51
CC1=COC(CC(=O)[O-])=C1C(=O)NCC1C[N@@H+](CC(C)C)CCO1	REAL300004702831	1	50	0.0	-73.43	388.52	6.63	-66.80
CC(C)C[N@@H+]1CCOC(CNC(=O)C2=CC(C(=O)[O-])=CC=N2)C1	REAL300004702832	0	46	0.0	-71.61	356.74	5.44	-66.17
CC(C)C[N@H+]1CCOC(CNC(=O)C2=CC(C(=O)[O-])=CC=N2)C1	REAL300004702832	1	46	0.0	-75.05	363.23	5.53	-69.52
CC(C)C[N@@H+]1CCOC(CNC(=O)C23CC(C(=O)[O-])(C2)C3)C1	REAL300004702833	0	48	0.0	-74.87	369.39	6.75	-68.12
CC(C)C[N@H+]1CCOC(CNC(=O)C23CC(C(=O)[O-])(C2)C3)C1	REAL300004702833	1	48	0.0	-75.12	362.22	6.32	-68.80
CC(C)C[N@@H+]1CCOC(CNC(=O)CC2CCC(C(=O)[O-])CC2)C1	REAL300004702834	0	56	0.0	-68.11	395.60	7.83	-60.28
CC(C)C[N@H+]1CCOC(CNC(=O)CC2CCC(C(=O)[O-])CC2)C1	REAL300004702834	1	56	0.0	-81.06	410.44	8.18	-72.88
CC(C)C[N@@H+]1CCOC(CNC(=O)C23CCC(C(=O)[O-])(CC2)C3)C1	REAL300004702835	0	54	0.0	-79.95	392.68	7.53	-72.42
CC(C)C[N@H+]1CCOC(CNC(=O)C23CCC(C(=O)[O-])(CC2)C3)C1	REAL300004702835	1	54	0.0	-70.84	393.32	7.47	-63.37
CC(C)C[N@@H+]1CCOC(CNC(=O)C23CCC(C(=O)[O-])(CC2)CC3)C1	REAL300004702836	0	57	0.0	-78.13	409.72	8.08	-70.05
CC(C)C[N@H+]1CCOC(CNC(=O)C23CCC(C(=O)[O-])(CC2)CC3)C1	REAL300004702836	1	57	0.0	-76.13	403.06	7.97	-68.16
CC(C)C[N@@H+]1CCOC(CNC(=O)CC(C)(C)CC(=O)[O-])C1	REAL300004702837	0	52	0.0	-71.42	368.10	6.57	-64.85
CC(C)C[N@H+]1CCOC(CNC(=O)CC(C)(C)CC(=O)[O-])C1	REAL300004702837	1	52	0.0	-74.69	374.82	6.66	-68.03
CC(C)C[N@@H+]1CCOC(CNC(=O)CC(C)CC(=O)[O-])C1	REAL300004702838	0	49	0.0	-73.09	358.55	6.21	-66.88
CC(C)C[N@H+]1CCOC(CNC(=O)CC(C)CC(=O)[O-])C1	REAL300004702838	1	49	0.0	-76.88	365.08	6.29	-70.59
CC(C)C[N@@H+]1CCOC(CNC(=O)C2=CC=NC3=C(C(=O)[O-])C=NN32)C1	REAL300004702839	0	49	0.0	-79.28	381.00	6.46	-72.82
CC(C)C[N@H+]1CCOC(CNC(=O)C2=CC=NC3=C(C(=O)[O-])C=NN32)C1	REAL300004702839	1	49	0.0	-79.50	387.54	6.53	-72.97
CC(C)C[N@@H+]1CCOC(CNC(=O)C2=C(CC(=O)[O-])C3=CC=CC=C3N2)C1	REAL300004702840	0	54	0.0	-79.32	411.29	7.86	-71.46
CC(C)C[N@H+]1CCOC(CNC(=O)C2=C(CC(=O)[O-])C3=CC=CC=C3N2)C1	REAL300004702840	1	54	0.0	-83.05	417.82	7.94	-75.11
CC(C)C[N@@H+]1CCOC(CNC(=O)C2=NOC(C(=O)[O-])=C2)C1	REAL300004702841	0	43	0.0	-64.64	339.81	4.70	-59.94
CC(C)C[N@H+]1CCOC(CNC(=O)C2=NOC(C(=O)[O-])=C2)C1	REAL300004702841	1	43	0.0	-66.38	346.50	4.80	-61.58
CC(C)C[N@@H+]1CCOC(CNC(=O)C2(C(=O)[O-])CCCC2)C1	REAL300004702842	0	50	0.0	-63.88	368.42	6.90	-56.98
CC(C)C[N@H+]1CCOC(CNC(=O)C2(C(=O)[O-])CCCC2)C1	REAL300004702842	1	50	0.0	-64.95	369.83	6.90	-58.05
CC(C)C[N@@H+]1CCOC(CNC(=O)CC2CCCC3=CC=C(C(=O)[O-])C=C32)C1	REAL300004702843	0	60	0.0	-74.63	437.87	10.04	-64.59
CC(C)C[N@H+]1CCOC(CNC(=O)CC2CCCC3=CC=C(C(=O)[O-])C=C32)C1	REAL300004702843	1	60	0.0	-76.46	444.65	10.13	-66.33
CC1=C(C(=O)NCC2C[N@H+](CC(C)C)CCO2)C=C(C(=O)[O-])O1	REAL300004702844	0	47	0.0	-69.57	362.07	6.28	-63.29
CC1=C(C(=O)NCC2C[N@@H+](CC(C)C)CCO2)C=C(C(=O)[O-])O1	REAL300004702844	1	47	0.0	-70.54	368.76	6.38	-64.16
CC1=C(C(=O)[O-])OC(C(=O)NCC2C[N@H+](CC(C)C)CCO2)=C1	REAL300004702845	0	47	0.0	-66.23	363.51	6.13	-60.10
CC1=C(C(=O)[O-])OC(C(=O)NCC2C[N@@H+](CC(C)C)CCO2)=C1	REAL300004702845	1	47	0.0	-67.00	369.99	6.22	-60.78
CC(C)C[N@@H+]1CCOC(CNC(=O)CN2C=C(C(=O)[O-])C=N2)C1	REAL300004702846	0	47	0.0	-80.16	365.86	5.31	-74.85
CC(C)C[N@H+]1CCOC(CNC(=O)CN2C=C(C(=O)[O-])C=N2)C1	REAL300004702846	1	47	0.0	-84.05	372.39	5.38	-78.67
CC(C)C[N@@H+]1CCOC(CNC(=O)C2=CC=C(C=CC(=O)[O-])O2)C1	REAL300004702847	0	48	0.0	-69.48	378.49	6.72	-62.76
CC(C)C[N@H+]1CCOC(CNC(=O)C2=CC=C(C=CC(=O)[O-])O2)C1	REAL300004702847	1	48	0.0	-69.67	385.19	6.82	-62.85
CC(C)C[N@@H+]1CCOC(CNC(=O)C2(C(=O)[O-])CC3(CCC3)C2)C1	REAL300004702848	0	54	0.0	-61.30	399.98	7.89	-53.41
CC(C)C[N@H+]1CCOC(CNC(=O)C2(C(=O)[O-])CC3(CCC3)C2)C1	REAL300004702848	1	54	0.0	-57.79	390.14	7.78	-50.01
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CC(C)C[N@H+]1CCOC(CNC(=O)COCC2=C(C(=O)[O-])N=CO2)C1	REAL300004702860	1	50	0.0	-84.82	398.40	2.99	-81.83
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CC(C)C[N@H+]1CCOC(CNC(=O)[C@H]2CC[C@@H](C(=O)[O-])C2)C1	REAL300004702862	1	50	0.0	-81.56	374.13	6.79	-74.77
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CC(C)C[N@@H+]1CCOC(CNC(=O)CN2C=CC(C(=O)[O-])=N2)C1	REAL300004702866	0	47	0.0	-88.58	365.00	5.32	-83.26
CC(C)C[N@H+]1CCOC(CNC(=O)CN2C=CC(C(=O)[O-])=N2)C1	REAL300004702866	1	47	0.0	-94.79	371.74	5.40	-89.39
CC(C)C[N@@H+]1CCOC(CNC(=O)CCCN2C=CC(C(=O)[O-])=N2)C1	REAL300004702867	0	53	0.0	-89.60	408.64	6.68	-82.92
CC(C)C[N@H+]1CCOC(CNC(=O)CCCN2C=CC(C(=O)[O-])=N2)C1	REAL300004702867	1	53	0.0	-94.73	415.36	6.78	-87.95
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CC(C)C[N@@H+]1CCOC(CNC(=O)C(C(=O)[O-])C(C)C)C1	REAL300004702872	0	49	0.0	-60.10	359.81	6.14	-53.96
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CC(C)C[N@@H+]1CCOC(CNC(=O)[C@H]2CCCC[C@H]2C(=O)[O-])C1	REAL300004702873	0	53	0.0	-78.93	379.53	7.95	-70.98
CC(C)C[N@H+]1CCOC(CNC(=O)[C@H]2CCCC[C@H]2C(=O)[O-])C1	REAL300004702873	1	53	0.0	-76.29	379.30	8.00	-68.29
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CC(C)C[N@@H+]1CCOC(CNC(=O)C2CC3(CC3C(=O)[O-])C2)C1	REAL300004702878	0	51	0.0	-79.17	382.75	7.54	-71.63
CC(C)C[N@H+]1CCOC(CNC(=O)C2CC3(CC3C(=O)[O-])C2)C1	REAL300004702878	1	51	0.0	-83.09	389.48	7.63	-75.46
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CC(C)C[N@@H+]1CCOC(CNC(=O)C2CC(C)(C(=O)[O-])C2)C1	REAL300004702881	0	50	0.0	-75.83	369.04	6.59	-69.24
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CC(C)C[N@@H+]1CCOC(CNC(=O)C2=C(C(=O)[O-])SC=C2)C1	REAL300004702882	0	44	0.0	-76.81	346.43	7.09	-69.72
CC(C)C[N@H+]1CCOC(CNC(=O)C2=C(C(=O)[O-])SC=C2)C1	REAL300004702882	1	44	0.0	-81.36	354.85	7.10	-74.26
CC(C)C[N@@H+]1CCOC(CNC(=O)C2=CC(C(=O)[O-])=NN2)C1	REAL300004702883	0	44	0.0	-78.52	342.81	3.56	-74.96
CC(C)C[N@H+]1CCOC(CNC(=O)C2=CC(C(=O)[O-])=NN2)C1	REAL300004702883	1	44	0.0	-80.91	349.53	3.65	-77.26
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CC(C)C[N@@H+]1CCOC(CNC(=O)C2=CC=C(C(=O)[O-])C=C2Cl)C1	REAL300004702887	0	47	0.0	-73.02	371.42	7.64	-65.38
CC(C)C[N@H+]1CCOC(CNC(=O)C2=CC=C(C(=O)[O-])C=C2Cl)C1	REAL300004702887	1	47	0.0	-75.27	378.15	7.73	-67.54
CC(C)C[N@@H+]1CCOC(CNC(=O)C2CC3(CC(C(=O)[O-])C3)C2)C1	REAL300004702888	0	54	0.0	-75.50	400.06	8.02	-67.48
CC(C)C[N@H+]1CCOC(CNC(=O)C2CC3(CC(C(=O)[O-])C3)C2)C1	REAL300004702888	1	54	0.0	-78.01	406.59	8.09	-69.92
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CC(C)C[N@@H+]1CCOC(CNC(=O)C2=CC=C(C(=O)[O-])N2C)C1	REAL300004702890	0	48	0.0	-74.12	361.35	6.37	-67.75
CC(C)C[N@H+]1CCOC(CNC(=O)C2=CC=C(C(=O)[O-])N2C)C1	REAL300004702890	1	48	0.0	-74.45	361.80	6.29	-68.16
CC(C)C[N@@H+]1CCOC(CNC(=O)C2(C(=O)[O-])CC=CC2)C1	REAL300004702891	0	48	0.0	-63.98	361.25	6.78	-57.20
CC(C)C[N@H+]1CCOC(CNC(=O)C2(C(=O)[O-])CC=CC2)C1	REAL300004702891	1	48	0.0	-64.28	362.14	6.76	-57.52
CC(C)C[N@@H+]1CCOC(CNC(=O)C2=CC=C(CCC(=O)[O-])C=C2)C1	REAL300004702892	0	53	0.0	-73.21	402.52	8.71	-64.50
CC(C)C[N@H+]1CCOC(CNC(=O)C2=CC=C(CCC(=O)[O-])C=C2)C1	REAL300004702892	1	53	0.0	-75.53	409.23	8.82	-66.71
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CC(C)C[N@@H+]1CCOC(CNC(=O)CC2(CC(=O)[O-])CC2)C1	REAL300004702894	0	50	0.0	-66.88	372.77	6.87	-60.01
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CC(C)C[N@@H+]1CCOC(CNC(=O)C2CC3(C2)C(C(=O)[O-])C3(F)F)C1	REAL300004702895	0	51	0.0	-66.51	392.81	7.63	-58.88
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CC(C)C[N@H+]1CCOC(CNC(=O)C2=CSC(C(=O)[O-])=N2)C1	REAL300004702896	1	43	0.0	-63.86	355.31	4.38	-59.48
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CC(C)C[N@@H+]1CCOC(CNC(=O)C2=CC3=C(SC(C(=O)[O-])=C3)S2)C1	REAL300004702898	0	47	0.0	-75.18	388.95	7.73	-67.45
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C[N@H+]1CCN(C(=O)C2=CC3=C(N2)C(C(=O)[O-])=CO3)C(C2=CC=CC=C2)C1	REAL300004703727	1	45	0.0	-69.81	355.07	8.78	-61.03
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CC1=C(C(=O)[O-])C=CC=C1C(=O)N1CC[N@H+](C)CC1C1=CC=CC=C1	REAL300004703728	1	47	0.0	-83.94	352.31	10.47	-73.47
C[N@@H+]1CCN(C(=O)C=CC2=CC=C(C(=O)[O-])N=C2)C(C2=CC=CC=C2)C1	REAL300004703729	1	47	0.0	-85.70	371.47	9.83	-75.87
C[N@H+]1CCN(C(=O)C=CC2=CC=C(C(=O)[O-])N=C2)C(C2=CC=CC=C2)C1	REAL300004703729	1	47	0.0	-86.17	364.41	9.37	-76.80
C[N@@H+]1CCN(C(=O)[C@@H]2[C@H]3CC[C@H](O3)[C@@H]2C(=O)[O-])C(C2=CC=CC=C2)C1	REAL300004703731	1	49	0.0	-71.51	361.43	8.97	-62.54
C[N@H+]1CCN(C(=O)[C@@H]2[C@H]3CC[C@H](O3)[C@@H]2C(=O)[O-])C(C2=CC=CC=C2)C1	REAL300004703731	1	49	0.0	-72.78	354.36	8.09	-64.69
C[N@@H+]1CCN(C(=O)C2=CC=CC3=C(C(=O)[O-])C=CC=C23)C(C2=CC=CC=C2)C1	REAL300004703732	1	50	0.0	-84.89	381.55	12.21	-72.68
C[N@H+]1CCN(C(=O)C2=CC=CC3=C(C(=O)[O-])C=CC=C23)C(C2=CC=CC=C2)C1	REAL300004703732	1	50	0.0	-84.89	381.53	12.20	-72.69
CC(C)[C@]1(C(=O)N2CC[N@H+](C)CC2C2=CC=CC=C2)C[C@H]1C(=O)[O-]	REAL300004703733	1	50	0.0	-52.27	352.96	9.48	-42.79
CC(C)[C@]1(C(=O)N2CC[N@@H+](C)CC2C2=CC=CC=C2)C[C@H]1C(=O)[O-]	REAL300004703733	1	50	0.0	-85.23	362.91	10.11	-75.12
CC1=CC(C(=O)[O-])=CC=C1CC(=O)N1CC[N@@H+](C)CC1C1=CC=CC=C1	REAL300004703734	1	50	0.0	-98.41	383.58	11.60	-86.81
CC1=CC(C(=O)[O-])=CC=C1CC(=O)N1CC[N@H+](C)CC1C1=CC=CC=C1	REAL300004703734	1	50	0.0	-99.50	377.25	11.14	-88.36
C[N@@H+]1CCN(C(=O)CC2=CC(C(=O)[O-])=CS2)C(C2=CC=CC=C2)C1	REAL300004703735	1	44	0.0	-90.97	358.42	10.27	-80.70
C[N@H+]1CCN(C(=O)CC2=CC(C(=O)[O-])=CS2)C(C2=CC=CC=C2)C1	REAL300004703735	1	44	0.0	-91.94	351.71	9.74	-82.20
C[N@@H+]1CCN(C(=O)CC2=CC=C(C(=O)[O-])C(F)=C2)C(C2=CC=CC=C2)C1	REAL300004703736	1	47	0.0	-99.26	371.44	11.16	-88.10
C[N@H+]1CCN(C(=O)CC2=CC=C(C(=O)[O-])C(F)=C2)C(C2=CC=CC=C2)C1	REAL300004703736	1	47	0.0	-99.28	371.40	11.14	-88.14
C[N@@H+]1CCN(C(=O)[C@H]2[C@@H](C(=O)[O-])C2(C)C)C(C2=CC=CC=C2)C1	REAL300004703737	1	47	0.0	-68.87	337.36	9.31	-59.56
C[N@H+]1CCN(C(=O)[C@H]2[C@@H](C(=O)[O-])C2(C)C)C(C2=CC=CC=C2)C1	REAL300004703737	1	47	0.0	-76.14	340.82	9.45	-66.69
CC1=CC(CN2CCN(C(=O)C[N@@H+]3CCCC(C(=O)[O-])C3)CC2)=NO1	REAL300004703816	0	51	0.0	-50.78	385.74	6.87	-43.91
CC1=CC(CN2CCN(C(=O)C[N@H+]3CCCC(C(=O)[O-])C3)CC2)=NO1	REAL300004703816	1	51	0.0	-46.85	377.25	6.21	-40.64
C[NH+](C)CCN(CC1=CC=CC=C1)C(=O)C1=CC=C(C(=O)[O-])C=C1	REAL300004703868	0	46	0.0	-78.97	362.40	10.91	-68.06
C[NH+](C)CCN(CC1=CC=CC=C1)C(=O)C1=CC=CC(OCC(=O)[O-])=C1	REAL300004703869	0	50	0.0	-94.45	398.38	11.35	-83.10
C[NH+](C)CCN(CC1=CC=CC=C1)C(=O)C1=CC=CC(C(=O)[O-])=C1	REAL300004703870	0	46	0.0	-100.36	360.33	10.84	-89.52
C[NH+](C)CCN(CC1=CC=CC=C1)C(=O)C1=CC=C(C(=O)[O-])S1	REAL300004703871	0	43	0.0	-66.71	353.99	9.95	-56.76
C[NH+](C)CCN(CC1=CC=CC=C1)C(=O)C1=CC=CC(C(=O)[O-])=N1	REAL300004703872	0	45	0.0	-66.55	357.99	10.61	-55.94
C[NH+](C)CCN(CC1=CC=CC=C1)C(=O)CCC1=CC=C(C(=O)[O-])C=C1	REAL300004703873	0	52	0.0	-83.29	416.13	13.00	-70.29
C[NH+](C)CCN(CC1=CC=CC=C1)C(=O)C1=CC=NC(C(=O)[O-])=C1	REAL300004703874	0	45	0.0	-100.89	358.87	9.27	-91.62
C[NH+](C)CCN(CC1=CC=CC=C1)C(=O)C=CC1=CC=C(C(=O)[O-])C=C1	REAL300004703875	0	50	0.0	-85.69	405.59	12.76	-72.93
C[NH+](C)CCN(CC1=CC=CC=C1)C(=O)C1=CC(C(=O)[O-])=CC([N+](=O)[O-])=C1	REAL300004703876	0	48	0.0	-69.54	392.48	11.43	-58.11
C[NH+](C)CCN(CC1=CC=CC=C1)C(=O)C1=CC(C(=O)[O-])=CC([N+](=O)[O-])=C1	REAL300004703877	0	48	0.0	-69.54	392.48	11.43	-58.11
C[NH+](C)CCN(CC1=CC=CC=C1)C(=O)C1=CC=C(C(=O)[O-])O1	REAL300004703878	0	43	0.0	-48.43	342.62	9.65	-38.78
C[NH+](C)CCN(CC1=CC=CC=C1)C(=O)CCC1=CC=CC=C1C(=O)[O-]	REAL300004703879	0	52	0.0	-67.30	407.58	12.74	-54.56
CC1=CC(C(=O)N(CC[NH+](C)C)CC2=CC=CC=C2)=CC(C)=C1OCC(=O)[O-]	REAL300004703880	0	56	0.0	-85.46	439.93	12.64	-72.82
C[NH+](C)CCN(CC1=CC=CC=C1)C(=O)CC1=CC=CC(C(=O)[O-])=C1	REAL300004703881	0	49	0.0	-90.43	394.75	12.17	-78.26
C[NH+](C)CCN(CC1=CC=CC=C1)C(=O)C1CCCC(C(=O)[O-])C1	REAL300004703882	0	52	0.0	-92.21	392.99	11.48	-80.73
C[NH+](C)CCN(CC1=CC=CC=C1)C(=O)C1=CC=C(C(=O)[O-])N=C1	REAL300004703883	0	45	0.0	-74.97	358.39	9.04	-65.93
C[NH+](C)CCN(CC1=CC=CC=C1)C(=O)C1=CC=C(C(=O)[O-])C=N1	REAL300004703884	0	45	0.0	-61.13	359.03	10.51	-50.62
C[NH+](C)CCN(CC1=CC=CC=C1)C(=O)CC(C)(C)CC(=O)[O-]	REAL300004703885	0	51	0.0	-81.55	373.47	10.74	-70.81
C[NH+](C)CCN(CC1=CC=CC=C1)C(=O)C1=CC=C(C(=O)[O-])C=C1F	REAL300004703886	0	46	0.0	-82.38	367.93	11.03	-71.35
C[NH+](C)CCN(CC1=CC=CC=C1)C(=O)C1=CN=C(C(=O)[O-])C=N1	REAL300004703887	0	44	0.0	-67.06	349.05	8.73	-58.33
C[NH+](C)CCN(CC1=CC=CC=C1)C(=O)[C@H]1CC[C@H](C(=O)[O-])CC1	REAL300004703888	0	52	0.0	-76.17	384.74	11.14	-65.03
C[NH+](C)CCN(CC1=CC=CC=C1)C(=O)C1CCC(C(=O)[O-])CC1	REAL300004703889	0	52	0.0	-79.20	392.63	11.44	-67.76
C[NH+](C)CCN(CC1=CC=CC=C1)C(=O)CC1=CC=C(C(=O)[O-])C=C1	REAL300004703890	0	49	0.0	-99.17	394.74	12.19	-86.98
C[NH+](C)CCN(CC1=CC=CC=C1)C(=O)CN1C=C(C(=O)[O-])N=N1	REAL300004703891	0	45	0.0	-100.03	371.88	8.13	-91.90
CC1=NC(C(=O)N(CC[NH+](C)C)CC2=CC=CC=C2)=CC=C1C(=O)[O-]	REAL300004703892	0	48	0.0	-62.99	373.09	11.29	-51.70
C[NH+](C)CCN(CC1=CC=CC=C1)C(=O)C1=CC=C(C(=O)[O-])C=C1	REAL300004703893	0	46	0.0	-78.97	362.40	10.91	-68.06
C[NH+](C)CCN(CC1=CC=CC=C1)C(=O)[C@H]1CC[C@@H](C(=O)[O-])C1	REAL300004703894	0	49	0.0	-94.68	372.39	10.87	-83.81
C[NH+](C)CCN(CC1=CC=CC=C1)C(=O)C1=CC=CC(CC(=O)[O-])=C1	REAL300004703895	0	49	0.0	-91.13	382.50	11.62	-79.51
C[NH+](C)CCN(CC1=CC=CC=C1)C(=O)C1=C(CC(=O)[O-])OC=C1	REAL300004703896	0	46	0.0	-92.93	359.70	9.83	-83.10
CC1=COC(CC(=O)[O-])=C1C(=O)N(CC[NH+](C)C)CC1=CC=CC=C1	REAL300004703897	0	49	0.0	-88.09	395.23	10.86	-77.23
C[NH+](C)CCN(CC1=CC=CC=C1)C(=O)C1=CC(C(=O)[O-])=CC=N1	REAL300004703898	0	45	0.0	-83.18	362.35	10.77	-72.41
C[NH+](C)CCN(CC1=CC=CC=C1)C(=O)CC1CCC(C(=O)[O-])CC1	REAL300004703899	0	55	0.0	-73.13	407.73	12.26	-60.87
C[NH+](C)CCN(CC1=CC=CC=C1)C(=O)CC(C)(C)CC(=O)[O-]	REAL300004703900	0	51	0.0	-81.55	373.47	10.74	-70.81
CC(CC(=O)[O-])CC(=O)N(CC[NH+](C)C)CC1=CC=CC=C1	REAL300004703901	0	48	0.0	-85.44	369.43	10.57	-74.87
C[NH+](C)CCN(CC1=CC=CC=C1)C(=O)C1=CC=NC2=C(C(=O)[O-])C=NN21	REAL300004703902	0	48	0.0	-84.21	388.18	9.86	-74.35
C[NH+](C)CCN(CC1=CC=CC=C1)C(=O)C1=C(CC(=O)[O-])C2=CC=CC=C2N1	REAL300004703903	0	53	0.0	-69.40	424.23	11.94	-57.46
C[NH+](C)CCN(CC1=CC=CC=C1)C(=O)C1=NOC(C(=O)[O-])=C1	REAL300004703904	0	42	0.0	-61.90	341.06	9.33	-52.57
C[NH+](C)CCN(CC1=CC=CC=C1)C(=O)CC1CCCC2=CC=C(C(=O)[O-])C=C21	REAL300004703905	0	59	0.0	-73.80	447.98	14.38	-59.42
CC1=C(C(=O)N(CC[NH+](C)C)CC2=CC=CC=C2)C=C(C(=O)[O-])O1	REAL300004703906	0	46	0.0	-57.40	362.99	10.25	-47.15
CC1=C(C(=O)[O-])OC(C(=O)N(CC[NH+](C)C)CC2=CC=CC=C2)=C1	REAL300004703907	0	46	0.0	-47.17	366.53	10.41	-36.76
C[NH+](C)CCN(CC1=CC=CC=C1)C(=O)CN1C=C(C(=O)[O-])C=N1	REAL300004703908	0	46	0.0	-95.35	376.82	9.60	-85.75
C[NH+](C)CCN(CC1=CC=CC=C1)C(=O)C1=CC=C(C=CC(=O)[O-])O1	REAL300004703909	0	47	0.0	-72.85	381.78	11.08	-61.77
C[NH+](C)CCN(CC1=CC=CC=C1)C(=O)C1=CC=C(OCC(=O)[O-])C=C1	REAL300004703910	0	50	0.0	-82.05	396.09	11.36	-70.69
C[NH+](C)CCN(CC1=CC=CC=C1)C(=O)CCSCC(=O)[O-]	REAL300004703911	0	46	0.0	-77.29	379.86	10.70	-66.59
C[NH+](C)CCN(CC1=CC=CC=C1)C(=O)C1=CC=C(C(=O)[O-])C=N1	REAL300004703912	0	45	0.0	-61.13	359.03	10.51	-50.62
CN1N=C(C(=O)[O-])C=C1C(=O)N(CC[NH+](C)C)CC1=CC=CC=C1	REAL300004703913	0	46	0.0	-61.52	362.24	8.79	-52.73
C[C@@H]1C[C@H](C(=O)N(CC[NH+](C)C)CC2=CC=CC=C2)O[C@H]1C(=O)[O-]	REAL300004703914	0	50	0.0	-83.43	390.80	10.92	-72.51
C[NH+](C)CCN(CC1=CC=CC=C1)C(=O)C1=CC=C(CC(=O)[O-])C=C1	REAL300004703915	0	49	0.0	-74.39	370.24	11.18	-63.21
C[NH+](C)CCN(CC1=CC=CC=C1)C(=O)C1=CC=C(C=CC(=O)[O-])C=C1	REAL300004703916	0	50	0.0	-80.86	385.88	11.89	-68.97
C[NH+](C)CCN(CC1=CC=CC=C1)C(=O)C=CC1=CC(C(=O)[O-])=CO1	REAL300004703917	0	47	0.0	-82.11	390.10	11.00	-71.11
C[NH+](C)CCN(CC1=CC=CC=C1)C(=O)COCC1=C(C(=O)[O-])N=CO1	REAL300004703918	0	49	0.0	-89.72	402.84	7.27	-82.45
C[NH+](C)CCN(CC1=CC=CC=C1)C(=O)C=CC1=CC=C(C(=O)[O-])O1	REAL300004703919	0	47	0.0	-66.66	391.68	11.35	-55.31
C[NH+](C)CCN(CC1=CC=CC=C1)C(=O)[C@H]1CC[C@@H](C(=O)[O-])C1	REAL300004703920	0	49	0.0	-94.68	372.39	10.87	-83.81
CC1=CC=C(C(=O)N(CC[NH+](C)C)CC2=CC=CC=C2)C=C1C(=O)[O-]	REAL300004703921	0	49	0.0	-99.66	376.59	11.35	-88.31
C[NH+](C)CCN(CC1=CC=CC=C1)C(=O)C1=CN=CC(C(=O)[O-])=C1	REAL300004703922	0	45	0.0	-74.92	344.23	8.59	-66.33
CC1=NC=C(C(=O)[O-])C=C1C(=O)N(CC[NH+](C)C)CC1=CC=CC=C1	REAL300004703923	0	48	0.0	-61.01	385.51	10.03	-50.98
C[NH+](C)CCN(CC1=CC=CC=C1)C(=O)CN1C=CC(C(=O)[O-])=N1	REAL300004703924	0	46	0.0	-113.79	376.12	9.65	-104.14
C[NH+](C)CCN(CC1=CC=CC=C1)C(=O)CCCN1C=CC(C(=O)[O-])=N1	REAL300004703925	0	52	0.0	-111.17	419.75	11.06	-100.11
C[NH+](C)CCN(CC1=CC=CC=C1)C(=O)[C@H]1CC[C@H]1C(=O)[O-]	REAL300004703926	0	46	0.0	-70.22	355.65	10.25	-59.97
C[NH+](C)CCN(CC1=CC=CC=C1)C(=O)[C@H]1CC[C@@H](CCC(=O)[O-])O1	REAL300004703927	0	53	0.0	-98.69	406.98	11.16	-87.53
C[NH+](C)CCN(CC1=CC=CC=C1)C(=O)CC[C@@H]1C[C@H](C(=O)[O-])CO1	REAL300004703928	0	53	0.0	-82.29	412.82	10.31	-71.98
C[NH+](C)CCN(CC1=CC=CC=C1)C(=O)[C@H]1CC[C@H]1C(=O)[O-]	REAL300004703929	0	46	0.0	-70.22	355.65	10.25	-59.97
CC1=C(C(=O)N(CC[NH+](C)C)CC2=CC=CC=C2)OC(C(=O)[O-])=C1	REAL300004703930	0	46	0.0	-47.21	369.59	10.64	-36.57
C[NH+](C)CCN(CC1=CC=CC=C1)C(=O)[C@@H]1C2C=CC(CC2)[C@@H]1C(=O)[O-]	REAL300004703931	0	54	0.0	-76.60	394.96	12.54	-64.06
CC(C)C(C(=O)[O-])C(=O)N(CC[NH+](C)C)CC1=CC=CC=C1	REAL300004703932	0	48	0.0	-78.49	358.50	10.94	-67.55
C[NH+](C)CCN(CC1=CC=CC=C1)C(=O)[C@H]1CCCC[C@H]1C(=O)[O-]	REAL300004703933	0	52	0.0	-70.72	373.69	11.66	-59.06
C[NH+](C)CCN(CC1=CC=CC=C1)C(=O)C1=C(CC(=O)[O-])C2=CC=CC=C2N1	REAL300004703935	0	53	0.0	-69.40	424.23	11.94	-57.46
C[NH+](C)CCN(CC1=CC=CC=C1)C(=O)CN1C=C(C(=O)[O-])C2=CC=CC=C21	REAL300004703936	0	53	0.0	-110.56	428.08	13.60	-96.96
C[NH+](C)CCN(CC1=CC=CC=C1)C(=O)C1CC2(CC2C(=O)[O-])C1	REAL300004703937	0	50	0.0	-77.60	392.38	11.83	-65.77
C[NH+](C)CCN(CC1=CC=CC=C1)C(=O)[C@H]1C[C@@H](C(=O)[O-])C1	REAL300004703938	0	46	0.0	-82.95	357.88	10.36	-72.59
CC(C)[C@@]1(C(=O)[O-])C[C@@H]1C(=O)N(CC[NH+](C)C)CC1=CC=CC=C1	REAL300004703939	0	52	0.0	-97.42	400.47	12.60	-84.82
CC1=CC=C(C(=O)[O-])C=C1C(=O)N(CC[NH+](C)C)CC1=CC=CC=C1	REAL300004703940	0	49	0.0	-60.78	385.67	11.62	-49.16
C[NH+](C)CCN(CC1=CC=CC=C1)C(=O)C1CC(C)(C(=O)[O-])C1	REAL300004703941	0	49	0.0	-61.74	371.85	10.62	-51.12
C[NH+](C)CCN(CC1=CC=CC=C1)C(=O)C1=CC(C(=O)[O-])=NN1	REAL300004703942	0	43	0.0	-81.06	337.80	7.89	-73.17
CC1=C(C(=O)[O-])C=NC=C1C(=O)N(CC[NH+](C)C)CC1=CC=CC=C1	REAL300004703943	0	48	0.0	-71.26	380.40	9.88	-61.38
CCCC(C(=O)[O-])C(=O)N(CC[NH+](C)C)CC1=CC=CC=C1	REAL300004703944	0	48	0.0	-65.90	368.20	10.27	-55.63
CC1=CC(C(=O)[O-])=CC=C1C(=O)N(CC[NH+](C)C)CC1=CC=CC=C1	REAL300004703945	0	49	0.0	-70.06	389.63	11.90	-58.16
C[NH+](C)CCN(CC1=CC=CC=C1)C(=O)C1=CC=C(C(=O)[O-])C=C1Cl	REAL300004703946	0	46	0.0	-79.54	373.91	11.34	-68.20
C[NH+](C)CCN(CC1=CC=CC=C1)C(=O)C1CC2(CC(C(=O)[O-])C2)C1	REAL300004703947	0	53	0.0	-86.14	409.57	12.28	-73.86
COC1=CC(C(=O)[O-])=NC(C(=O)N(CC[NH+](C)C)CC2=CC=CC=C2)=C1	REAL300004703948	0	49	0.0	-64.70	389.50	9.93	-54.77
CN1C(C(=O)[O-])=CC=C1C(=O)N(CC[NH+](C)C)CC1=CC=CC=C1	REAL300004703949	0	47	0.0	-80.71	362.90	10.32	-70.39
C[NH+](C)CCN(CC1=CC=CC=C1)C(=O)C1=CC=C(CCC(=O)[O-])C=C1	REAL300004703950	0	52	0.0	-77.39	402.41	12.31	-65.08
C[NH+](C)CCN(CC1=CC=CC=C1)C(=O)CC1(CC(=O)[O-])CC1	REAL300004703951	0	49	0.0	-65.51	381.19	11.24	-54.27
C[NH+](C)CCN(CC1=CC=CC=C1)C(=O)C1CC2(C1)C(C(=O)[O-])C2(F)F	REAL300004703952	0	50	0.0	-79.01	396.77	11.70	-67.31
C[NH+](C)CCN(CC1=CC=CC=C1)C(=O)C1=CSC(C(=O)[O-])=N1	REAL300004703953	0	42	0.0	-38.90	353.27	9.57	-29.33
C[NH+](C)CCN(CC1=CC=CC=C1)C(=O)[C@@]1(C)C[C@H]1C(=O)[O-]	REAL300004703954	0	46	0.0	-63.61	353.61	10.00	-53.61
CC1=C(C(=O)N(CC[NH+](C)C)CC2=CC=CC=C2)C=C(C(=O)[O-])S1	REAL300004703955	0	46	0.0	-64.89	385.36	11.18	-53.71
C[NH+](C)CCN(CC1=CC=CC=C1)C(=O)C1=CC2=C(SC(C(=O)[O-])=C2)S1	REAL300004703956	0	46	0.0	-92.24	383.50	10.96	-81.28
COC1=CC(C(=O)[O-])=C(Cl)C(C(=O)N(CC[NH+](C)C)CC2=CC=CC=C2)=C1	REAL300004703957	0	50	0.0	-89.65	401.36	10.64	-79.01
C[NH+](C)CCN(CC1=CC=CC=C1)C(=O)C1=CC2=C(C(=O)[O-])C=CC=C2S1	REAL300004703958	0	49	0.0	-101.51	395.53	12.10	-89.41
C[NH+](C)CCN(CC1=CC=CC=C1)C(=O)CCC1=CC=CN=C1C(=O)[O-]	REAL300004703959	0	51	0.0	-84.78	403.62	10.96	-73.82
C[NH+](C)CCN(CC1=CC=CC=C1)C(=O)/C=C/C1=CC=C(C(=O)[O-])C=C1	REAL300004703960	0	50	0.0	-85.98	405.53	12.76	-73.22
C[NH+](C)CCN(CC1=CC=CC=C1)C(=O)C1=CC2=C(N1)C(C(=O)[O-])=CS2	REAL300004703961	0	47	0.0	-47.41	380.09	11.06	-36.35
C[NH+](C)CCN(CC1=CC=CC=C1)C(=O)C1=CC2=C(C=C(C(=O)[O-])S2)N1	REAL300004703962	0	47	0.0	-78.99	385.81	11.32	-67.67
C[NH+](C)CCN(CC1=CC=CC=C1)C(=O)C1=CC2=C(N1)C(C(=O)[O-])=CO2	REAL300004703963	0	47	0.0	-56.66	372.00	9.98	-46.68
CC1=C(C(=O)[O-])C=CC=C1C(=O)N(CC[NH+](C)C)CC1=CC=CC=C1	REAL300004703964	0	49	0.0	-75.64	385.47	11.81	-63.83
C[NH+](C)CCN(CC1=CC=CC=C1)C(=O)C=CC1=CC=C(C(=O)[O-])N=C1	REAL300004703965	0	49	0.0	-84.32	401.37	10.99	-73.33
C[NH+](C)CCN(CC1=CC=CC=C1)C(=O)C1=CC(C(=O)[O-])=CS1	REAL300004703966	0	43	0.0	-92.96	353.64	9.85	-83.11
C[NH+](C)CCN(CC1=CC=CC=C1)C(=O)[C@@H]1[C@H]2CC[C@H](O2)[C@@H]1C(=O)[O-]	REAL300004703967	0	51	0.0	-83.04	390.86	9.65	-73.39
C[NH+](C)CCN(CC1=CC=CC=C1)C(=O)C1=CC=CC2=C(C(=O)[O-])C=CC=C12	REAL300004703968	0	52	0.0	-77.47	411.57	13.35	-64.12
CC(C)[C@]1(C(=O)N(CC[NH+](C)C)CC2=CC=CC=C2)C[C@H]1C(=O)[O-]	REAL300004703969	0	52	0.0	-57.58	385.11	11.66	-45.92
CC1=CC(C(=O)[O-])=CC=C1CC(=O)N(CC[NH+](C)C)CC1=CC=CC=C1	REAL300004703970	0	52	0.0	-100.16	405.68	12.47	-87.69
C[NH+](C)CCN(CC1=CC=CC=C1)C(=O)CC1=CC(C(=O)[O-])=CS1	REAL300004703971	0	46	0.0	-91.75	386.29	11.32	-80.43
C[NH+](C)CCN(CC1=CC=CC=C1)C(=O)CC1=CC=C(C(=O)[O-])C(F)=C1	REAL300004703972	0	49	0.0	-101.75	399.28	12.23	-89.52
C[NH+](C)CCN(CC1=CC=CC=C1)C(=O)[C@H]1[C@@H](C(=O)[O-])C1(C)C	REAL300004703973	0	49	0.0	-79.67	371.26	10.81	-68.86
C[NH+](C)CCN(CC1=CC=CC=C1)C(=O)C1=C2CCCCC2=C(C(=O)[O-])S1	REAL300004703974	0	53	0.0	-67.35	405.27	12.16	-55.19
C[NH+](C)CC1=CC=C(CNC(=O)C2=CC=C(C(=O)[O-])C=C2)C=C1	REAL300004704032	0	43	0.0	-76.60	353.37	9.10	-67.50
C[NH+](C)CC1=CC=C(CNC(=O)C2=CC=CC(OCC(=O)[O-])=C2)C=C1	REAL300004704033	0	47	0.0	-84.47	384.40	9.37	-75.10
C[NH+](C)CC1=CC=C(CNC(=O)C2=CC=CC(C(=O)[O-])=C2)C=C1	REAL300004704034	0	43	0.0	-87.60	353.33	9.10	-78.50
C[NH+](C)CC1=CC=C(CNC(=O)C2=CC=C(C(=O)[O-])S2)C=C1	REAL300004704035	0	40	0.0	-70.82	347.61	8.26	-62.56
C[NH+](C)CC1=CC=C(CNC(=O)C2=CC=CC(C(=O)[O-])=N2)C=C1	REAL300004704036	0	42	0.0	-67.87	351.43	7.37	-60.50
CC(SC1=CC=CC=C1C(=O)NCC1=CC=C(C[NH+](C)C)C=C1)C(=O)[O-]	REAL300004704037	0	50	0.0	-86.92	406.06	10.85	-76.07
CCOC1=CC(C(=O)NCC2=CC=C(C[NH+](C)C)C=C2)=CC=C1OCC(=O)[O-]	REAL300004704038	0	54	0.0	-81.44	435.45	10.05	-71.39
C[NH+](C)CC1=CC=C(CNC(=O)CCC2=CC=C(C(=O)[O-])C=C2)C=C1	REAL300004704039	0	49	0.0	-81.21	399.38	10.59	-70.62
C[NH+](C)CC1=CC=C(CNC(=O)C2=CC=NC(C(=O)[O-])=C2)C=C1	REAL300004704040	0	42	0.0	-88.93	349.41	7.34	-81.59
C[NH+](C)CC1=CC=C(CNC(=O)C=CC2=CC=C(C(=O)[O-])C=C2)C=C1	REAL300004704041	0	47	0.0	-80.60	387.84	10.29	-70.31
C[NH+](C)CC1=CC=C(CNC(=O)C2=CC(C(=O)[O-])=CC([N+](=O)[O-])=C2)C=C1	REAL300004704042	0	45	0.0	-63.80	381.54	9.77	-54.03
C[NH+](C)CC1=CC=C(CNC(=O)C2=CC(C(=O)[O-])=CC([N+](=O)[O-])=C2)C=C1	REAL300004704043	0	45	0.0	-63.80	381.54	9.77	-54.03
CC1=C(C(=O)[O-])C=NN1C1=CC=C(C(=O)NCC2=CC=C(C[NH+](C)C)C=C2)C=C1	REAL300004704044	0	53	0.0	-80.84	428.30	10.66	-70.18
C[NH+](C)CC1=CC=C(CNC(=O)C2=CC(C(=O)[O-])=NN2C2=CC=CC=C2)C=C1	REAL300004704045	0	50	0.0	-78.64	411.49	10.10	-68.54
C[NH+](C)CC1=CC=C(CNC(=O)C2=CC=C(C(=O)[O-])O2)C=C1	REAL300004704046	0	40	0.0	-67.04	339.81	7.49	-59.55
C[NH+](C)CC1=CC=C(CNC(=O)CCC2=CC=CC=C2C(=O)[O-])C=C1	REAL300004704047	0	49	0.0	-78.67	390.79	10.32	-68.35
CC1=CC(C(=O)NCC2=CC=C(C[NH+](C)C)C=C2)=CC(C)=C1OCC(=O)[O-]	REAL300004704048	0	53	0.0	-78.40	428.42	10.94	-67.46
C[NH+](C)CC1=CC=C(CNC(=O)CC2=CC=CC(C(=O)[O-])=C2)C=C1	REAL300004704049	0	46	0.0	-87.52	377.99	9.77	-77.75
C[NH+](C)CC1=CC=C(CNC(=O)C2CCCC(C(=O)[O-])C2)C=C1	REAL300004704050	0	49	0.0	-85.72	379.43	9.34	-76.38
C[NH+](C)CC1=CC=C(CNC(=O)C2=CC=C(C(=O)[O-])N=C2)C=C1	REAL300004704051	0	42	0.0	-76.29	349.20	7.33	-68.96
C[NH+](C)CC1=CC=C(CNC(=O)C2=CC=C(C(=O)[O-])C=N2)C=C1	REAL300004704052	0	42	0.0	-68.69	350.78	7.36	-61.33
C[NH+](C)CC1=CC=C(CNC(=O)CC(C)(C)CC(=O)[O-])C=C1	REAL300004704053	0	48	0.0	-77.44	362.48	8.53	-68.91
C[NH+](C)CC1=CC=C(CNC(=O)C2=CC=C(C(=O)[O-])C=C2F)C=C1	REAL300004704054	0	43	0.0	-76.72	357.84	9.17	-67.55
C[NH+](C)CC1=CC=C(CNC(=O)C2=CN=C(C(=O)[O-])C=N2)C=C1	REAL300004704055	0	41	0.0	-70.60	346.31	5.50	-65.10
C[NH+](C)CC1=CC=C(CNC(=O)[C@H]2CC[C@H](C(=O)[O-])CC2)C=C1	REAL300004704056	0	49	0.0	-76.16	378.11	9.30	-66.86
C[NH+](C)CC1=CC=C(CNC(=O)C2CCC(C(=O)[O-])CC2)C=C1	REAL300004704057	0	49	0.0	-83.84	371.65	9.16	-74.68
C[NH+](C)CC1=CC=C(CNC(=O)CC2=CC=C(C(=O)[O-])C=C2)C=C1	REAL300004704058	0	46	0.0	-88.45	377.99	9.78	-78.67
C[NH+](C)CC1=CC=C(CNC(=O)CN2C=C(C(=O)[O-])N=N2)C=C1	REAL300004704059	0	42	0.0	-90.33	355.19	5.76	-84.57
CC1=NC(C(=O)NCC2=CC=C(C[NH+](C)C)C=C2)=CC=C1C(=O)[O-]	REAL300004704060	0	45	0.0	-68.75	366.99	7.88	-60.87
C[NH+](C)CC1=CC=C(CNC(=O)C2=CC(Br)=CC(C(=O)[O-])=C2)C=C1	REAL300004704061	0	43	0.0	-79.91	374.66	9.70	-70.21
C[NH+](C)CC1=CC=C(CNC(=O)C2=CC=C(C(=O)[O-])C=C2)C=C1	REAL300004704062	0	43	0.0	-76.60	353.37	9.10	-67.50
C[NH+](C)CC1=CC=C(CNC(=O)[C@H]2CC[C@@H](C(=O)[O-])C2)C=C1	REAL300004704063	0	46	0.0	-83.15	360.98	8.64	-74.51
C[NH+](C)CC1=CC=C(CNC(=O)C2=CC=CC(CC(=O)[O-])=C2)C=C1	REAL300004704064	0	46	0.0	-82.15	375.51	9.86	-72.29
C[NH+](C)CC1=CC=C(CNC(=O)C2=CC=CC=C2C2=CC=CC=C2C(=O)[O-])C=C1	REAL300004704065	0	53	0.0	-85.39	419.38	12.48	-72.91
C[NH+](C)CC1=CC=C(CNC(=O)C2=C(CC(=O)[O-])OC=C2)C=C1	REAL300004704066	0	43	0.0	-83.95	355.76	8.00	-75.95
CC1=COC(CC(=O)[O-])=C1C(=O)NCC1=CC=C(C[NH+](C)C)C=C1	REAL300004704067	0	46	0.0	-82.91	382.61	8.63	-74.28
C[NH+](C)CC1=CC=C(CNC(=O)C2=CC(C(=O)[O-])=CC=N2)C=C1	REAL300004704068	0	42	0.0	-77.56	350.92	7.38	-70.18
C[NH+](C)CC1=CC=C(CNC(=O)C23CC(C(=O)[O-])(C2)C3)C=C1	REAL300004704069	0	44	0.0	-75.35	356.75	8.67	-66.68
C[NH+](C)CC1=CC=C(CNC(=O)CC2CCC(C(=O)[O-])CC2)C=C1	REAL300004704070	0	52	0.0	-83.80	398.12	10.03	-73.77
C[NH+](C)CC1=CC=C(CNC(=O)C23CCC(C(=O)[O-])(CC2)C3)C=C1	REAL300004704071	0	50	0.0	-84.73	387.50	9.50	-75.23
C[NH+](C)CC1=CC=C(CNC(=O)C23CCC(C(=O)[O-])(CC2)CC3)C=C1	REAL300004704072	0	53	0.0	-77.85	396.88	10.00	-67.85
C[NH+](C)CC1=CC=C(CNC(=O)CC(C)(C)CC(=O)[O-])C=C1	REAL300004704073	0	48	0.0	-77.44	362.48	8.53	-68.91
C[NH+](C)CC1=CC=C(CNC(=O)C2=CC=NC3=C(C(=O)[O-])C=NN32)C=C1	REAL300004704074	0	45	0.0	-79.19	375.18	8.40	-70.79
C[NH+](C)CC1=CC=C(CNC(=O)C2=C(CC(=O)[O-])C3=CC=CC=C3N2)C=C1	REAL300004704075	0	50	0.0	-88.92	405.46	9.80	-79.12
C[NH+](C)CC1=CC=C(CNC(=O)C2=NOC(C(=O)[O-])=C2)C=C1	REAL300004704076	0	39	0.0	-67.24	334.19	6.66	-60.58
C[NH+](C)CC1=CC=C(CNC(=O)C2(C(=O)[O-])CCCC2)C=C1	REAL300004704077	0	46	0.0	-69.14	357.49	8.77	-60.37
C[NH+](C)CC1=CC=C(CNC(=O)CC2CCCC3=CC=C(C(=O)[O-])C=C32)C=C1	REAL300004704078	0	56	0.0	-77.37	432.23	12.00	-65.37
CC1=C(C(=O)NCC2=CC=C(C[NH+](C)C)C=C2)C=C(C(=O)[O-])O1	REAL300004704079	0	43	0.0	-70.98	356.46	8.24	-62.74
CC1=C(C(=O)[O-])OC(C(=O)NCC2=CC=C(C[NH+](C)C)C=C2)=C1	REAL300004704080	0	43	0.0	-67.57	357.68	8.07	-59.50
C[NH+](C)CC1=CC=C(CNC(=O)CN2C=C(C(=O)[O-])C=N2)C=C1	REAL300004704081	0	43	0.0	-86.71	360.06	7.25	-79.46
C[NH+](C)CC1=CC=C(CNC(=O)C2=CC=C(C=CC(=O)[O-])O2)C=C1	REAL300004704082	0	44	0.0	-69.20	372.87	8.68	-60.52
C[NH+](C)CC1=CC=C(CNC(=O)C2(C(=O)[O-])CC3(CCC3)C2)C=C1	REAL300004704083	0	50	0.0	-66.33	384.45	9.80	-56.53
C[NH+](C)CC1=CC=C(CNC(=O)C2=CC=C(OCC(=O)[O-])C=C2)C=C1	REAL300004704084	0	47	0.0	-76.46	384.38	9.39	-67.07
C[NH+](C)CC1=CC=C(CNC(=O)C2CC(C(=O)[O-])=NN2C2=CC=CC=C2)C=C1	REAL300004704085	0	52	0.0	-86.08	421.54	9.67	-76.41
C[NH+](C)CC1=CC=C(CNC(=O)CCSCC(=O)[O-])C=C1	REAL300004704086	0	43	0.0	-75.21	363.16	8.29	-66.92
C[NH+](C)CC1=CC=C(CNC(=O)C2=CC=C(C(=O)[O-])C=N2)C=C1	REAL300004704087	0	42	0.0	-68.69	350.78	7.36	-61.33
CN1N=C(C(=O)[O-])C=C1C(=O)NCC1=CC=C(C[NH+](C)C)C=C1	REAL300004704088	0	43	0.0	-75.07	355.27	6.76	-68.31
C[C@@H]1C[C@H](C(=O)NCC2=CC=C(C[NH+](C)C)C=C2)O[C@H]1C(=O)[O-]	REAL300004704089	0	47	0.0	-84.28	375.65	8.61	-75.67
C[NH+](C)CC1=CC=C(CNC(=O)C(C)(C)CCC(=O)[O-])C=C1	REAL300004704090	0	48	0.0	-82.88	371.29	8.65	-74.23
C[NH+](C)CC1=CC=C(CNC(=O)C2=CC=C(CC(=O)[O-])C=C2)C=C1	REAL300004704091	0	46	0.0	-74.97	375.56	9.87	-65.10
C[NH+](C)CC1=CC=C(CNC(=O)C2=CC=C(C=CC(=O)[O-])C=C2)C=C1	REAL300004704092	0	47	0.0	-77.74	385.40	10.38	-67.36
C[NH+](C)CC1=CC=C(CNC(=O)C=CC2=CC(C(=O)[O-])=CO2)C=C1	REAL300004704093	0	44	0.0	-77.96	372.39	8.53	-69.43
C[NH+](C)CC1=CC=C(CNC(=O)C2=CC=CC=C2CCC(=O)[O-])C=C1	REAL300004704094	0	49	0.0	-87.48	388.31	10.63	-76.85
C[NH+](C)CC1=CC=C(CNC(=O)COCC2=C(C(=O)[O-])N=CO2)C=C1	REAL300004704095	0	46	0.0	-89.25	386.15	4.84	-84.41
C[NH+](C)CC1=CC=C(CNC(=O)C=CC2=CC=C(C(=O)[O-])O2)C=C1	REAL300004704096	0	44	0.0	-74.02	373.93	8.91	-65.11
C[NH+](C)CC1=CC=C(CNC(=O)[C@H]2CC[C@@H](C(=O)[O-])C2)C=C1	REAL300004704097	0	46	0.0	-83.15	360.98	8.64	-74.51
CC1=CC=C(C(=O)NCC2=CC=C(C[NH+](C)C)C=C2)C=C1C(=O)[O-]	REAL300004704098	0	46	0.0	-87.27	369.29	9.63	-77.64
C[NH+](C)CC1=CC=C(CNC(=O)C2=CN=CC(C(=O)[O-])=C2)C=C1	REAL300004704099	0	42	0.0	-78.99	348.48	7.31	-71.68
CC1=NC=C(C(=O)[O-])C=C1C(=O)NCC1=CC=C(C[NH+](C)C)C=C1	REAL300004704100	0	45	0.0	-65.09	364.82	7.96	-57.13
C[NH+](C)CC1=CC=C(CNC(=O)CN2C=CC(C(=O)[O-])=N2)C=C1	REAL300004704101	0	43	0.0	-98.37	359.45	7.27	-91.10
C[NH+](C)CC1=CC=C(CNC(=O)CCCN2C=CC(C(=O)[O-])=N2)C=C1	REAL300004704102	0	49	0.0	-97.83	403.00	8.64	-89.19
C[NH+](C)CC1=CC=C(CNC(=O)[C@H]2CC[C@@H](CCC(=O)[O-])O2)C=C1	REAL300004704103	0	50	0.0	-86.48	397.06	9.02	-77.46
C[NH+](C)CC1=CC=C(CNC(=O)CC[C@@H]2C[C@H](C(=O)[O-])CO2)C=C1	REAL300004704104	0	50	0.0	-78.83	396.17	7.89	-70.94
CC1=C(C(=O)NCC2=CC=C(C[NH+](C)C)C=C2)OC(C(=O)[O-])=C1	REAL300004704105	0	43	0.0	-67.39	357.61	8.17	-59.22
C[NH+](C)CC1=CC=C(CNC(=O)[C@@H]2C3C=CC(CC3)[C@@H]2C(=O)[O-])C=C1	REAL300004704106	0	51	0.0	-77.13	384.96	10.16	-66.97
C[NH+](C)CC1=CC=C(CNC(=O)[C@H]2CCCC[C@H]2C(=O)[O-])C=C1	REAL300004704107	0	49	0.0	-85.26	366.70	9.86	-75.40
C[NH+](C)CC1=CC=C(CNC(=O)CN2CCCC(C(=O)[O-])C2)C=C1	REAL300004704108	1	51	0.0	-75.76	392.49	7.15	-68.61
C[NH+](C)CC1=CC=C(CNC(=O)C2(C(=O)[O-])CC2C2=CC=CC=C2)C=C1	REAL300004704109	0	50	0.0	-63.21	393.29	10.92	-52.29
C[NH+](C)CC1=CC=C(CNC(=O)C2=C(CC(=O)[O-])C3=CC=CC=C3N2)C=C1	REAL300004704110	0	50	0.0	-88.92	405.46	9.80	-79.12
C[NH+](C)CC1=CC=C(CNC(=O)CN2C=C(C(=O)[O-])C3=CC=CC=C32)C=C1	REAL300004704111	0	50	0.0	-96.80	411.34	11.22	-85.58
C[NH+](C)CC1=CC=C(CNC(=O)C2CC3(CC3C(=O)[O-])C2)C=C1	REAL300004704112	0	47	0.0	-89.47	371.28	10.25	-79.22
CC(C)[C@@]1(C(=O)[O-])C[C@@H]1C(=O)NCC1=CC=C(C[NH+](C)C)C=C1	REAL300004704113	0	49	0.0	-85.15	386.53	10.17	-74.98
CC1=CC=C(C(=O)[O-])C=C1C(=O)NCC1=CC=C(C[NH+](C)C)C=C1	REAL300004704114	0	46	0.0	-67.86	369.42	9.77	-58.09
C[NH+](C)CC1=CC=C(CNC(=O)C2CC(C)(C(=O)[O-])C2)C=C1	REAL300004704115	0	46	0.0	-71.39	362.54	8.51	-62.88
C[NH+](C)CC1=CC=C(CNC(=O)C2=C(C(=O)[O-])SC=C2)C=C1	REAL300004704116	0	40	0.0	-89.40	341.11	9.04	-80.36
C[NH+](C)CC1=CC=C(CNC(=O)C2=CC(C(=O)[O-])=NN2)C=C1	REAL300004704117	0	40	0.0	-80.83	337.19	5.51	-75.32
CC1=C(C(=O)[O-])C=NC=C1C(=O)NCC1=CC=C(C[NH+](C)C)C=C1	REAL300004704118	0	45	0.0	-76.59	358.96	7.86	-68.73
CC1=CC(C(=O)[O-])=CC=C1C(=O)NCC1=CC=C(C[NH+](C)C)C=C1	REAL300004704119	0	46	0.0	-76.37	369.34	9.78	-66.59
C[NH+](C)CC1=CC=C(CNC(=O)C2=CC=C(C(=O)[O-])C=C2Cl)C=C1	REAL300004704120	0	43	0.0	-75.32	365.80	9.60	-65.72
C[NH+](C)CC1=CC=C(CNC(=O)C2CC3(CC(C(=O)[O-])C3)C2)C=C1	REAL300004704121	0	50	0.0	-79.46	394.28	9.95	-69.51
COC1=CC(C(=O)[O-])=NC(C(=O)NCC2=CC=C(C[NH+](C)C)C=C2)=C1	REAL300004704122	0	46	0.0	-65.72	381.22	6.69	-59.03
CN1C(C(=O)[O-])=CC=C1C(=O)NCC1=CC=C(C[NH+](C)C)C=C1	REAL300004704123	0	44	0.0	-77.49	355.99	8.31	-69.18
C[NH+](C)CC1=CC=C(CNC(=O)C2(C(=O)[O-])CC=CC2)C=C1	REAL300004704124	0	44	0.0	-68.66	349.79	8.63	-60.03
C[NH+](C)CC1=CC=C(CNC(=O)C2=CC=C(CCC(=O)[O-])C=C2)C=C1	REAL300004704125	0	49	0.0	-76.12	396.90	10.68	-65.44
CC1=NNC(C(=O)NCC2=CC=C(C[NH+](C)C)C=C2)=C1C(=O)[O-]	REAL300004704126	0	43	0.0	-83.27	348.87	6.91	-76.36
C[NH+](C)CC1=CC=C(CNC(=O)CC2(CC(=O)[O-])CC2)C=C1	REAL300004704127	0	46	0.0	-74.67	364.87	8.84	-65.83
C[NH+](C)CC1=CC=C(CNC(=O)C2CC3(C2)C(C(=O)[O-])C3(F)F)C=C1	REAL300004704128	0	47	0.0	-76.75	387.39	9.60	-67.15
C[NH+](C)CC1=CC=C(CNC(=O)C2=CSC(C(=O)[O-])=N2)C=C1	REAL300004704129	0	39	0.0	-65.35	343.05	6.23	-59.12
CC1=C(C(=O)NCC2=CC=C(C[NH+](C)C)C=C2)C=C(C(=O)[O-])S1	REAL300004704130	0	43	0.0	-68.46	363.75	8.95	-59.51
C[NH+](C)CC1=CC=C(CNC(=O)C2=CC3=C(SC(C(=O)[O-])=C3)S2)C=C1	REAL300004704131	0	43	0.0	-77.54	383.19	9.67	-67.87
COC1=CC(C(=O)[O-])=C(Cl)C(C(=O)NCC2=CC=C(C[NH+](C)C)C=C2)=C1	REAL300004704132	0	47	0.0	-80.72	391.03	8.78	-71.94
CC1=C(C(=O)[O-])C=CC(F)=C1C(=O)NCC1=CC=C(C[NH+](C)C)C=C1	REAL300004704133	0	46	0.0	-71.87	381.10	9.50	-62.37
C[NH+](C)CC1=CC=C(CNC(=O)C2=CC3=C(C(=O)[O-])C=CC=C3S2)C=C1	REAL300004704134	0	46	0.0	-88.33	388.49	10.37	-77.96
C[NH+](C)CC1=CC=C(CNC(=O)CCC2=CC=CN=C2C(=O)[O-])C=C1	REAL300004704135	0	48	0.0	-83.10	386.88	8.56	-74.54
C[NH+](C)CC1=CC=C(CNC(=O)C23CC(C(=O)[O-])(C2)CO3)C=C1	REAL300004704136	0	45	0.0	-72.11	363.24	6.69	-65.42
C[NH+](C)CC1=CC=C(CNC(=O)/C=C/C2=CC=C(C(=O)[O-])C=C2)C=C1	REAL300004704137	0	47	0.0	-80.62	387.90	10.29	-70.33
C[NH+](C)CC1=CC=C(CNC(=O)C2(C(=O)[O-])CC3(CCC3)C2)C=C1	REAL300004704138	0	50	0.0	-66.33	384.45	9.80	-56.53
CN1N=CC(C(=O)[O-])=C1C(=O)NCC1=CC=C(C[NH+](C)C)C=C1	REAL300004704139	0	43	0.0	-79.75	359.29	6.52	-73.23
C[NH+](C)CC1=CC=C(CNC(=O)C2=CC3=C(N2)C(C(=O)[O-])=CS3)C=C1	REAL300004704140	0	44	0.0	-68.93	378.49	8.11	-60.82
C[NH+](C)CC1=CC=C(CNC(=O)C2=CC3=C(C=C(C(=O)[O-])S3)N2)C=C1	REAL300004704141	0	44	0.0	-76.86	378.73	8.24	-68.62
C[NH+](C)CC1=CC=C(CNC(=O)C2=CC3=C(N2)C(C(=O)[O-])=CO3)C=C1	REAL300004704142	0	44	0.0	-69.91	369.85	7.24	-62.67
CC1=C(C(=O)[O-])C=CC=C1C(=O)NCC1=CC=C(C[NH+](C)C)C=C1	REAL300004704143	0	46	0.0	-84.20	363.48	9.65	-74.55
C[NH+](C)CC1=CC=C(CNC(=O)C=CC2=CC=C(C(=O)[O-])N=C2)C=C1	REAL300004704144	0	46	0.0	-81.96	383.67	8.51	-73.45
C=C1CCC1(C(=O)[O-])C(=O)NCC1=CC=C(C[NH+](C)C)C=C1	REAL300004704145	0	44	0.0	-67.43	353.56	8.57	-58.86
C[NH+](C)CC1=CC=C(CNC(=O)C2=CC(C(=O)[O-])=CS2)C=C1	REAL300004704146	0	40	0.0	-82.57	346.54	8.10	-74.47
C[NH+](C)CC1=CC=C(CNC(=O)[C@@H]2[C@H]3CC[C@H](O3)[C@@H]2C(=O)[O-])C=C1	REAL300004704147	0	48	0.0	-82.99	373.64	7.35	-75.64
C[NH+](C)CC1=CC=C(CNC(=O)C2=CC=CC3=C(C(=O)[O-])C=CC=C23)C=C1	REAL300004704148	0	49	0.0	-82.31	389.33	11.17	-71.14
CC(C)[C@]1(C(=O)NCC2=CC=C(C[NH+](C)C)C=C2)C[C@H]1C(=O)[O-]	REAL300004704149	0	49	0.0	-70.47	380.17	9.41	-61.06
CC1=CC(C(=O)[O-])=CC=C1CC(=O)NCC1=CC=C(C[NH+](C)C)C=C1	REAL300004704150	0	49	0.0	-89.51	394.75	10.25	-79.26
C[NH+](C)CC1=CC=C(CNC(=O)CC2=CC(C(=O)[O-])=CS2)C=C1	REAL300004704151	0	43	0.0	-86.29	369.59	8.92	-77.37
C[NH+](C)CC1=CC=C(CNC(=O)CC2=CC=C(C(=O)[O-])C(F)=C2)C=C1	REAL300004704152	0	46	0.0	-91.00	382.53	9.81	-81.19
C[NH+](C)CC1=CC=C(CNC(=O)[C@H]2[C@@H](C(=O)[O-])C2(C)C)C=C1	REAL300004704153	0	46	0.0	-79.98	360.03	8.64	-71.34
C[NH+](C)CC1=CC=C(CNC(=O)C2=C3CCCCC3=C(C(=O)[O-])S2)C=C1	REAL300004704154	0	50	0.0	-71.70	402.33	10.63	-61.07
C[NH+](C)CC1=CC=C(CNC(=O)C23CCC(C(=O)[O-])(CC2)CC3)C=C1	REAL300004704155	0	53	0.0	-77.85	396.88	10.00	-67.85
O=C([O-])C1CCC[N@H+](CC(=O)N(CC2=CC=CC=N2)C2CC2)C1	REAL300004704204	0	46	0.0	-44.75	352.35	9.48	-35.27
O=C([O-])C1CCC[N@@H+](CC(=O)N(CC2=CC=CC=N2)C2CC2)C1	REAL300004704204	1	46	0.0	-44.38	350.50	9.43	-34.95
O=C([O-])C1CCC[N@H+](CC(=O)NC2=CC=C(C3=CNC=N3)C=C2)C1	REAL300004704307	0	44	0.0	-57.75	349.19	8.52	-49.23
O=C([O-])C1CCC[N@@H+](CC(=O)NC2=CC=C(C3=CNC=N3)C=C2)C1	REAL300004704307	1	44	0.0	-54.03	342.85	8.55	-45.48
COC1=CC=C(C)C=C1CN1CCN(C(=O)C[N@@H+]2CCCC(C(=O)[O-])C2)CC1	REAL300004704468	0	59	0.0	-48.33	438.69	8.76	-39.57
COC1=CC=C(C)C=C1CN1CCN(C(=O)C[N@H+]2CCCC(C(=O)[O-])C2)CC1	REAL300004704468	1	59	0.0	-43.52	424.29	8.28	-35.24
O=C([O-])C1CCC[N@H+](CC(=O)N(CC2=CC=CN=C2)C2CC2)C1	REAL300004704556	0	46	0.0	-51.47	346.06	9.00	-42.47
O=C([O-])C1CCC[N@@H+](CC(=O)N(CC2=CC=CN=C2)C2CC2)C1	REAL300004704556	1	46	0.0	-45.61	342.98	8.51	-37.10
CC1=NC2=CC=CC=C2N1CCNC(=O)C[N@@H+]1CCCC(C(=O)[O-])C1	REAL300004704668	0	49	0.0	-59.44	378.74	8.75	-50.69
CC1=NC2=CC=CC=C2N1CCNC(=O)C[N@H+]1CCCC(C(=O)[O-])C1	REAL300004704668	1	49	0.0	-55.88	376.82	8.30	-47.58
CC1=CC(S(=O)(=O)N(C)C)=CC(NC(=O)C[N@@H+]2CCCC(C(=O)[O-])C2)=C1C	REAL300004704793	1	54	0.0	-54.52	415.73	6.32	-48.20
CC1=CC(S(=O)(=O)N(C)C)=CC(NC(=O)C[N@H+]2CCCC(C(=O)[O-])C2)=C1C	REAL300004704793	1	54	0.0	-59.96	414.74	6.69	-53.27
O=C([O-])C1=CC=C(C(=O)N2CCN(C3=CC=[NH+]C=C3)CC2)C=C1	REAL300004704818	0	40	0.0	-71.45	319.98	6.64	-64.81
O=C([O-])COC1=CC=CC(C(=O)N2CCN(C3=CC=[NH+]C=C3)CC2)=C1	REAL300004704819	0	44	0.0	-79.28	348.90	6.84	-72.44
O=C([O-])C1=CC=CC(C(=O)N2CCN(C3=CC=[NH+]C=C3)CC2)=C1	REAL300004704820	0	40	0.0	-81.78	317.81	6.56	-75.22
O=C([O-])C1=CC=C(C(=O)N2CCN(C3=CC=[NH+]C=C3)CC2)S1	REAL300004704821	0	37	0.0	-68.79	310.79	5.72	-63.07
O=C([O-])C1=CC=CC(C(=O)N2CCN(C3=CC=[NH+]C=C3)CC2)=N1	REAL300004704822	0	39	0.0	-63.15	315.19	5.65	-57.50
CC(SC1=CC=CC=C1C(=O)N1CCN(C2=CC=[NH+]C=C2)CC1)C(=O)[O-]	REAL300004704823	0	47	0.0	-75.49	376.47	8.42	-67.07
CCOC1=CC(C(=O)N2CCN(C3=CC=[NH+]C=C3)CC2)=CC=C1OCC(=O)[O-]	REAL300004704824	0	51	0.0	-77.34	401.31	7.56	-69.78
O=C([O-])C1=CC=C(CCC(=O)N2CCN(C3=CC=[NH+]C=C3)CC2)C=C1	REAL300004704825	0	46	0.0	-77.81	365.77	8.48	-69.33
O=C([O-])C1=CC(C(=O)N2CCN(C3=CC=[NH+]C=C3)CC2)=CC=N1	REAL300004704826	0	39	0.0	-82.23	314.83	4.85	-77.38
O=C([O-])C1=CC=C(C=CC(=O)N2CCN(C3=CC=[NH+]C=C3)CC2)C=C1	REAL300004704827	0	44	0.0	-77.60	353.11	8.14	-69.46
O=C([O-])C1=CC(C(=O)N2CCN(C3=CC=[NH+]C=C3)CC2)=CC([N+](=O)[O-])=C1	REAL300004704828	0	42	0.0	-70.44	347.38	7.29	-63.15
O=C([O-])C1=CC(C(=O)N2CCN(C3=CC=[NH+]C=C3)CC2)=CC([N+](=O)[O-])=C1	REAL300004704829	0	42	0.0	-70.44	347.38	7.29	-63.15
CC1=C(C(=O)[O-])C=NN1C1=CC=C(C(=O)N2CCN(C3=CC=[NH+]C=C3)CC2)C=C1	REAL300004704830	0	50	0.0	-76.70	392.92	8.13	-68.57
O=C([O-])C1=NN(C2=CC=CC=C2)C(C(=O)N2CCN(C3=CC=[NH+]C=C3)CC2)=C1	REAL300004704831	0	47	0.0	-74.17	374.18	7.72	-66.45
O=C([O-])C1=CC=C(C(=O)N2CCN(C3=CC=[NH+]C=C3)CC2)O1	REAL300004704832	0	37	0.0	-62.27	302.92	5.24	-57.03
O=C([O-])C1=CC=CC=C1CCC(=O)N1CCN(C2=CC=[NH+]C=C2)CC1	REAL300004704833	0	46	0.0	-76.41	357.14	8.20	-68.21
CC1=CC(C(=O)N2CCN(C3=CC=[NH+]C=C3)CC2)=CC(C)=C1OCC(=O)[O-]	REAL300004704834	0	50	0.0	-74.57	390.73	8.30	-66.27
O=C([O-])C1=CC=CC(CC(=O)N2CCN(C3=CC=[NH+]C=C3)CC2)=C1	REAL300004704835	0	43	0.0	-86.44	344.39	7.66	-78.78
O=C([O-])C1CCCC(C(=O)N2CCN(C3=CC=[NH+]C=C3)CC2)C1	REAL300004704836	0	46	0.0	-71.31	335.23	6.76	-64.55
O=C([O-])C1=CC=C(C(=O)N2CCN(C3=CC=[NH+]C=C3)CC2)C=N1	REAL300004704837	0	39	0.0	-72.34	313.74	4.70	-67.64
O=C([O-])C1=CC=C(C(=O)N2CCN(C3=CC=[NH+]C=C3)CC2)N=C1	REAL300004704838	0	39	0.0	-64.33	314.50	5.66	-58.67
CC(C)(CC(=O)[O-])CC(=O)N1CCN(C2=CC=[NH+]C=C2)CC1	REAL300004704839	0	45	0.0	-73.93	328.82	6.41	-67.52
O=C([O-])C1=CC=C(C(=O)N2CCN(C3=CC=[NH+]C=C3)CC2)C(F)=C1	REAL300004704840	0	40	0.0	-70.52	327.35	6.75	-63.77
O=C([O-])C1=CN=C(C(=O)N2CCN(C3=CC=[NH+]C=C3)CC2)C=N1	REAL300004704841	0	38	0.0	-66.48	309.78	3.82	-62.66
O=C([O-])[C@H]1CC[C@H](C(=O)N2CCN(C3=CC=[NH+]C=C3)CC2)CC1	REAL300004704842	0	46	0.0	-73.33	344.73	7.01	-66.32
O=C([O-])C1CCC(C(=O)N2CCN(C3=CC=[NH+]C=C3)CC2)CC1	REAL300004704843	0	46	0.0	-84.17	335.77	6.79	-77.38
O=C([O-])C1=CC=C(CC(=O)N2CCN(C3=CC=[NH+]C=C3)CC2)C=C1	REAL300004704844	0	43	0.0	-86.02	344.38	7.67	-78.35
O=C([O-])C1=CN(CC(=O)N2CCN(C3=CC=[NH+]C=C3)CC2)N=N1	REAL300004704845	0	39	0.0	-87.83	321.55	3.59	-84.24
CC1=NC(C(=O)N2CCN(C3=CC=[NH+]C=C3)CC2)=CC=C1C(=O)[O-]	REAL300004704846	0	42	0.0	-64.47	330.88	6.17	-58.30
O=C([O-])C1=CC(Br)=CC(C(=O)N2CCN(C3=CC=[NH+]C=C3)CC2)=C1	REAL300004704847	0	40	0.0	-63.23	340.52	7.22	-56.01
O=C([O-])C1=CC=C(C(=O)N2CCN(C3=CC=[NH+]C=C3)CC2)C=C1	REAL300004704848	0	40	0.0	-71.45	319.98	6.64	-64.81
O=C([O-])[C@@H]1CC[C@H](C(=O)N2CCN(C3=CC=[NH+]C=C3)CC2)C1	REAL300004704849	0	43	0.0	-82.39	323.45	6.34	-76.05
O=C([O-])CC1=CC=CC(C(=O)N2CCN(C3=CC=[NH+]C=C3)CC2)=C1	REAL300004704850	0	43	0.0	-69.48	342.13	7.41	-62.07
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O=C([O-])CC1=C(C(=O)N2CCN(C3=CC=[NH+]C=C3)CC2)C=CO1	REAL300004704852	0	40	0.0	-70.85	321.12	5.65	-65.20
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C[NH+]1CCN(CCCNC(=O)C2=CC=CC=C2CCC(=O)[O-])CC1	REAL300004705121	0	51	0.0	-83.97	387.99	7.21	-76.76
CN1CC[NH+](CCCNC(=O)C2=CC=CC=C2CCC(=O)[O-])CC1	REAL300004705121	1	51	0.0	-81.81	387.60	7.10	-74.71
C[NH+]1CCN(CCCNC(=O)COCC2=C(C(=O)[O-])N=CO2)CC1	REAL300004705122	0	48	0.0	-86.96	385.77	1.42	-85.54
CN1CC[NH+](CCCNC(=O)COCC2=C(C(=O)[O-])N=CO2)CC1	REAL300004705122	1	48	0.0	-85.73	385.38	1.32	-84.41
C[NH+]1CCN(CCCNC(=O)C=CC2=CC=C(C(=O)[O-])O2)CC1	REAL300004705123	0	46	0.0	-71.78	372.45	5.36	-66.42
CN1CC[NH+](CCCNC(=O)C=CC2=CC=C(C(=O)[O-])O2)CC1	REAL300004705123	1	46	0.0	-72.85	373.22	5.38	-67.47
CC1=CC=C(C(=O)NCCCN2CC[NH+](C)CC2)C=C1C(=O)[O-]	REAL300004705124	0	48	0.0	-85.00	369.00	6.21	-78.79
CC1=CC=C(C(=O)NCCC[NH+]2CCN(C)CC2)C=C1C(=O)[O-]	REAL300004705124	1	48	0.0	-86.42	368.60	6.11	-80.31
C[NH+]1CCN(CCCNC(=O)C2=CN=CC(C(=O)[O-])=C2)CC1	REAL300004705125	0	44	0.0	-77.01	348.16	3.88	-73.13
CN1CC[NH+](CCCNC(=O)C2=CN=CC(C(=O)[O-])=C2)CC1	REAL300004705125	1	44	0.0	-79.14	347.77	3.78	-75.36
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CC1=NC=C(C(=O)[O-])C=C1C(=O)NCCC[NH+]1CCN(C)CC1	REAL300004705126	1	47	0.0	-63.67	364.06	4.44	-59.23
C[NH+]1CCN(CCCNC(=O)CN2C=CC(C(=O)[O-])=N2)CC1	REAL300004705127	0	45	0.0	-95.26	359.08	3.85	-91.41
CN1CC[NH+](CCCNC(=O)CN2C=CC(C(=O)[O-])=N2)CC1	REAL300004705127	1	45	0.0	-95.29	358.67	3.74	-91.55
C[NH+]1CCN(CCCNC(=O)CCCN2C=CC(C(=O)[O-])=N2)CC1	REAL300004705128	0	51	0.0	-94.97	402.69	5.22	-89.75
CN1CC[NH+](CCCNC(=O)CCCN2C=CC(C(=O)[O-])=N2)CC1	REAL300004705128	1	51	0.0	-95.19	402.30	5.11	-90.08
C[NH+]1CCN(CCCNC(=O)[C@H]2CC[C@@H](CCC(=O)[O-])O2)CC1	REAL300004705129	0	52	0.0	-84.07	396.83	5.63	-78.44
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CN1CC[NH+](CCCNC(=O)CC[C@@H]2C[C@H](C(=O)[O-])CO2)CC1	REAL300004705130	1	52	0.0	-76.57	394.91	4.33	-72.24
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CC1=C(C(=O)NCCC[NH+]2CCN(C)CC2)OC(C(=O)[O-])=C1	REAL300004705131	1	45	0.0	-65.20	356.85	4.65	-60.55
C[NH+]1CCN(CCCNC(=O)[C@@H]2C3C=CC(CC3)[C@@H]2C(=O)[O-])CC1	REAL300004705132	0	53	0.0	-60.11	376.39	7.07	-53.04
CN1CC[NH+](CCCNC(=O)[C@@H]2C3C=CC(CC3)[C@@H]2C(=O)[O-])CC1	REAL300004705132	1	53	0.0	-56.47	382.63	6.88	-49.59
C[NH+]1CCN(CCCNC(=O)[C@H]2CCCC[C@H]2C(=O)[O-])CC1	REAL300004705133	0	51	0.0	-81.36	365.21	6.31	-75.05
CN1CC[NH+](CCCNC(=O)[C@H]2CCCC[C@H]2C(=O)[O-])CC1	REAL300004705133	1	51	0.0	-76.48	366.00	6.34	-70.14
C[NH+]1CCN(CCCNC(=O)C2(C(=O)[O-])CC2C2=CC=CC=C2)CC1	REAL300004705135	0	52	0.0	-57.85	391.76	7.37	-50.48
CN1CC[NH+](CCCNC(=O)C2(C(=O)[O-])CC2C2=CC=CC=C2)CC1	REAL300004705135	1	52	0.0	-56.43	392.56	7.61	-48.82
C[NH+]1CCN(CCCNC(=O)C2=C(CC(=O)[O-])C3=CC=CC=C3N2)CC1	REAL300004705136	0	52	0.0	-85.06	405.15	6.39	-78.67
CN1CC[NH+](CCCNC(=O)C2=C(CC(=O)[O-])C3=CC=CC=C3N2)CC1	REAL300004705136	1	52	0.0	-84.07	404.76	6.28	-77.79
C[NH+]1CCN(CCCNC(=O)CN2C=C(C(=O)[O-])C3=CC=CC=C32)CC1	REAL300004705137	0	52	0.0	-93.97	411.02	7.80	-86.17
CN1CC[NH+](CCCNC(=O)CN2C=C(C(=O)[O-])C3=CC=CC=C32)CC1	REAL300004705137	1	52	0.0	-95.66	410.64	7.70	-87.96
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CC(C)[C@@]1(C(=O)[O-])C[C@@H]1C(=O)NCCC[NH+]1CCN(C)CC1	REAL300004705139	1	51	0.0	-82.48	382.99	6.78	-75.70
CC1=CC=C(C(=O)[O-])C=C1C(=O)NCCCN1CC[NH+](C)CC1	REAL300004705140	0	48	0.0	-66.02	369.05	6.36	-59.66
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COC1=CC(C(=O)[O-])=NC(C(=O)NCCC[NH+]2CCN(C)CC2)=C1	REAL300004705146	1	48	0.0	-61.79	380.46	3.17	-58.62
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CN1CC[NH+](CCCNC(=O)C2=CC=C(CCC(=O)[O-])C=C2)CC1	REAL300004705148	1	51	0.0	-76.33	396.19	7.15	-69.18
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C[NH+]1CCN(CCCNC(=O)C2CC3(C2)C(C(=O)[O-])C3(F)F)CC1	REAL300004705150	0	49	0.0	-74.24	387.08	6.17	-68.07
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CC1=C(C(=O)[O-])C=CC(F)=C1C(=O)NCCC[NH+]1CCN(C)CC1	REAL300004705155	1	48	0.0	-67.77	376.54	5.86	-61.91
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CN1CC[NH+](CCCNC(=O)C2=CC3=C(C(=O)[O-])C=CC=C3S2)CC1	REAL300004705156	1	48	0.0	-85.53	387.78	6.85	-78.68
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CN1CC[NH+](CCCNC(=O)/C=C/C2=CC=C(C(=O)[O-])C=C2)CC1	REAL300004705159	1	49	0.0	-80.59	387.13	6.77	-73.82
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CN1CC[NH+](CCCNC(=O)C2(C(=O)[O-])CC3(CCC3)C2)CC1	REAL300004705160	1	52	0.0	-57.06	383.74	6.28	-50.78
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CN1CC[NH+](CCCNC(=O)C2=CC3=C(N2)C(C(=O)[O-])=CS3)CC1	REAL300004705162	1	46	0.0	-67.45	377.78	4.58	-62.87
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CN1CC[NH+](CCCNC(=O)C2=CC3=C(C=C(C(=O)[O-])S3)N2)CC1	REAL300004705163	1	46	0.0	-78.51	377.97	4.72	-73.79
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CN1CC[NH+](CCCNC(=O)C2=CC3=C(N2)C(C(=O)[O-])=CO3)CC1	REAL300004705164	1	46	0.0	-69.20	369.14	3.73	-65.47
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CN1CC[NH+](CCCNC(=O)C2=CC=CC3=C(C(=O)[O-])C=CC=C23)CC1	REAL300004705169	1	51	0.0	-83.88	388.62	7.64	-76.24
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CC(C)[C@]1(C(=O)NCCC[NH+]2CCN(C)CC2)C[C@H]1C(=O)[O-]	REAL300004705170	1	51	0.0	-55.93	379.45	5.88	-50.05
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CN1CC[NH+](CCCNC(=O)CC2=CC(C(=O)[O-])=CS2)CC1	REAL300004705172	1	45	0.0	-84.04	368.83	5.39	-78.65
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C[NH+]1CCN(CCCNC(=O)C2=C3CCCCC3=C(C(=O)[O-])S2)CC1	REAL300004705174	0	52	0.0	-69.34	402.00	7.22	-62.12
CN1CC[NH+](CCCNC(=O)C2=C3CCCCC3=C(C(=O)[O-])S2)CC1	REAL300004705174	1	52	0.0	-70.33	401.62	7.11	-63.22
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CC1CC[NH+](CCCNC(=O)C2=CC(C(=O)[O-])=NN2C2=CC=CC=C2)CC1	REAL300004705190	0	53	0.0	-78.01	414.65	9.73	-68.28
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CC1CC[NH+](CCCNC(=O)CC2=CC=CC(C(=O)[O-])=C2)CC1	REAL300004705193	0	49	0.0	-84.35	381.20	9.38	-74.97
CC1CC[NH+](CCCNC(=O)C2CCCC(C(=O)[O-])C2)CC1	REAL300004705194	0	52	0.0	-84.41	376.12	8.80	-75.61
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CC1CC[NH+](CCCNC(=O)C2CCC(C(=O)[O-])CC2)CC1	REAL300004705200	0	52	0.0	-78.09	374.80	8.77	-69.32
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CC1CC[NH+](CCCNC(=O)C2=CC(Br)=CC(C(=O)[O-])=C2)CC1	REAL300004705204	0	46	0.0	-79.34	377.82	9.31	-70.03
CC1CC[NH+](CCCNC(=O)C2=CC=C(C(=O)[O-])C=C2)CC1	REAL300004705205	0	46	0.0	-76.90	356.52	8.73	-68.17
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CC1CC[NH+](CCCNC(=O)C2=C(CC(=O)[O-])OC=C2)CC1	REAL300004705208	0	46	0.0	-78.17	358.96	7.63	-70.54
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CC1CC[NH+](CCCNC(=O)C2=C(CC(=O)[O-])C3=CC=CC=C3N2)CC1	REAL300004705215	0	53	0.0	-83.55	408.67	9.42	-74.13
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CCN(CCCNC(=O)C[N@@H+]1CCCC(C(=O)[O-])C1)C1=CC=CC=C1	REAL300004705665	0	54	0.0	-49.10	411.29	9.79	-39.31
CCN(CCCNC(=O)C[N@H+]1CCCC(C(=O)[O-])C1)C1=CC=CC=C1	REAL300004705665	1	54	0.0	-49.65	407.91	9.68	-39.97
CC[NH+](CC)CC1=CC=C(CNC(=O)C2=CC=C(C(=O)[O-])C=C2)C=C1	REAL300004705717	0	49	0.0	-74.19	389.50	10.48	-63.71
CC[NH+](CC)CC1=CC=C(CNC(=O)C2=CC=CC(OCC(=O)[O-])=C2)C=C1	REAL300004705718	0	53	0.0	-82.11	420.59	10.74	-71.37
CC[NH+](CC)CC1=CC=C(CNC(=O)C2=CC=CC(C(=O)[O-])=C2)C=C1	REAL300004705719	0	49	0.0	-85.24	389.51	10.46	-74.78
CC[NH+](CC)CC1=CC=C(CNC(=O)C2=CC=C(C(=O)[O-])S2)C=C1	REAL300004705720	0	46	0.0	-68.52	377.53	9.29	-59.23
CC[NH+](CC)CC1=CC=C(CNC(=O)C2=CC=CC(C(=O)[O-])=N2)C=C1	REAL300004705721	0	48	0.0	-65.33	381.35	8.40	-56.93
CC[NH+](CC)CC1=CC=C(CNC(=O)CCC2=CC=C(C(=O)[O-])C=C2)C=C1	REAL300004705722	0	55	0.0	-78.83	435.57	11.96	-66.87
CC[NH+](CC)CC1=CC=C(CNC(=O)C2=CC=NC(C(=O)[O-])=C2)C=C1	REAL300004705723	0	48	0.0	-86.72	379.31	8.37	-78.35
CC[NH+](CC)CC1=CC=C(CNC(=O)C=CC2=CC=C(C(=O)[O-])C=C2)C=C1	REAL300004705724	0	53	0.0	-78.24	424.02	11.66	-66.58
CC[NH+](CC)CC1=CC=C(CNC(=O)C2=CC(C(=O)[O-])=CC([N+](=O)[O-])=C2)C=C1	REAL300004705725	0	51	0.0	-61.35	417.67	11.13	-50.22
CC[NH+](CC)CC1=CC=C(CNC(=O)C2=CC(C(=O)[O-])=CC([N+](=O)[O-])=C2)C=C1	REAL300004705726	0	51	0.0	-61.35	417.67	11.13	-50.22
CC[NH+](CC)CC1=CC=C(CNC(=O)C2=CC=C(C(=O)[O-])O2)C=C1	REAL300004705727	0	46	0.0	-64.55	375.95	8.85	-55.70
CC[NH+](CC)CC1=CC=C(CNC(=O)CCC2=CC=CC=C2C(=O)[O-])C=C1	REAL300004705728	0	55	0.0	-75.71	426.50	11.69	-64.02
CC[NH+](CC)CC1=CC=C(CNC(=O)C2=CC(C)=C(OCC(=O)[O-])C(C)=C2)C=C1	REAL300004705729	0	59	0.0	-76.14	462.28	12.20	-63.94
CC[NH+](CC)CC1=CC=C(CNC(=O)CC2=CC=CC(C(=O)[O-])=C2)C=C1	REAL300004705730	0	52	0.0	-85.16	407.89	10.80	-74.36
CC[NH+](CC)CC1=CC=C(CNC(=O)C2(C(=O)[O-])CC2)C=C1	REAL300004705731	0	46	0.0	-61.97	362.17	8.97	-53.00
CC[NH+](CC)CC1=CC=C(CNC(=O)C2(C(=O)[O-])CC2)C=C1	REAL300004705732	0	46	0.0	-61.97	362.17	8.97	-53.00
CC[NH+](CC)CC1=CC=C(CNC(=O)C2CCCC(C(=O)[O-])C2)C=C1	REAL300004705733	0	55	0.0	-83.42	409.35	10.36	-73.06
CC[NH+](CC)CC1=CC=C(CNC(=O)C2=CC=C(C(=O)[O-])N=C2)C=C1	REAL300004705734	0	48	0.0	-74.03	379.10	8.35	-65.68
CC[NH+](CC)CC1=CC=C(CNC(=O)C2=CC=C(C(=O)[O-])C=N2)C=C1	REAL300004705735	0	48	0.0	-66.20	386.91	8.73	-57.47
CC[NH+](CC)CC1=CC=C(CNC(=O)CC(C)(C)CC(=O)[O-])C=C1	REAL300004705736	0	54	0.0	-75.09	392.38	9.56	-65.53
CC[NH+](CC)CC1=CC=C(CNC(=O)C2=CC=C(C(=O)[O-])C=C2F)C=C1	REAL300004705737	0	49	0.0	-74.49	387.76	10.20	-64.29
CC[NH+](CC)CC1=CC=C(CNC(=O)C2=CN=C(C(=O)[O-])C=N2)C=C1	REAL300004705738	0	47	0.0	-68.20	376.20	6.53	-61.67
CC[NH+](CC)CC1=CC=C(CNC(=O)[C@H]2CC[C@H](C(=O)[O-])CC2)C=C1	REAL300004705739	0	55	0.0	-74.55	415.63	10.70	-63.85
CC[NH+](CC)CC1=CC=C(CNC(=O)C2CCC(C(=O)[O-])CC2)C=C1	REAL300004705740	0	55	0.0	-74.58	409.36	10.36	-64.22
CC[NH+](CC)CC1=CC=C(CNC(=O)CC2=CC=C(C(=O)[O-])C=C2)C=C1	REAL300004705741	0	52	0.0	-86.07	414.18	11.15	-74.92
CC[NH+](CC)CC1=CC=C(CNC(=O)CN2C=C(C(=O)[O-])N=N2)C=C1	REAL300004705742	0	48	0.0	-88.12	385.04	6.78	-81.34
CC[NH+](CC)CC1=CC=C(CNC(=O)C2=CC=C(C(=O)[O-])C(C)=N2)C=C1	REAL300004705743	0	51	0.0	-66.24	402.02	9.21	-57.03
CC[NH+](CC)CC1=CC=C(CNC(=O)C2=CC=C(C(=O)[O-])C=C2)C=C1	REAL300004705744	0	49	0.0	-74.19	389.50	10.48	-63.71
CC[NH+](CC)CC1=CC=C(CNC(=O)[C@H]2CC[C@@H](C(=O)[O-])C2)C=C1	REAL300004705745	0	52	0.0	-80.85	390.88	9.67	-71.18
CC[NH+](CC)CC1=CC=C(CNC(=O)C2=CC=CC(CC(=O)[O-])=C2)C=C1	REAL300004705746	0	52	0.0	-79.82	405.41	10.89	-68.93
CC[NH+](CC)CC1=CC=C(CNC(=O)C2=C(CC(=O)[O-])OC=C2)C=C1	REAL300004705747	0	49	0.0	-81.48	385.66	9.03	-72.45
CC[NH+](CC)CC1=CC=C(CNC(=O)C2=C(CC(=O)[O-])OC=C2C)C=C1	REAL300004705748	0	52	0.0	-80.64	412.51	9.66	-70.98
CC[NH+](CC)CC1=CC=C(CNC(=O)C2=CC(C(=O)[O-])=CC=N2)C=C1	REAL300004705749	0	48	0.0	-75.09	387.10	8.75	-66.34
CC[NH+](CC)CC1=CC=C(CNC(=O)C23CC(C(=O)[O-])(C2)C3)C=C1	REAL300004705750	0	50	0.0	-73.05	386.66	9.70	-63.35
CC[NH+](CC)CC1=CC=C(CNC(=O)C2(C(=O)[O-])CCC2)C=C1	REAL300004705751	0	49	0.0	-63.89	370.03	9.11	-54.78
CC[NH+](CC)CC1=CC=C(CNC(=O)C(C)(C)C(=O)[O-])C=C1	REAL300004705752	0	48	0.0	-81.45	363.11	9.33	-72.12
CC[NH+](CC)CC1=CC=C(CNC(=O)CC2CCC(C(=O)[O-])CC2)C=C1	REAL300004705753	0	58	0.0	-81.43	434.31	11.40	-70.03
CC[NH+](CC)CC1=CC=C(CNC(=O)C23CCC(C(=O)[O-])(CC2)C3)C=C1	REAL300004705754	0	56	0.0	-82.51	417.41	10.52	-71.99
CC[NH+](CC)CC1=CC=C(CNC(=O)C23CCC(C(=O)[O-])(CC2)CC3)C=C1	REAL300004705755	0	59	0.0	-75.36	433.08	11.35	-64.01
CC[NH+](CC)CC1=CC=C(CNC(=O)CC(C)(C)CC(=O)[O-])C=C1	REAL300004705756	0	54	0.0	-75.09	392.38	9.56	-65.53
CC[NH+](CC)CC1=CC=C(CNC(=O)CCCC(=O)[O-])C=C1	REAL300004705757	0	48	0.0	-78.87	376.31	9.07	-69.80
CC[NH+](CC)CC1=CC=C(CNC(=O)CC(C)CC(=O)[O-])C=C1	REAL300004705758	0	51	0.0	-77.52	382.63	9.18	-68.34
CC[NH+](CC)CC1=CC=C(CNC(=O)C2=CC=NC3=C(C(=O)[O-])C=NN32)C=C1	REAL300004705759	0	51	0.0	-76.70	411.37	9.77	-66.93
CC[NH+](CC)CC1=CC=C(CNC(=O)C2=C(CC(=O)[O-])C3=CC=CC=C3N2)C=C1	REAL300004705760	0	56	0.0	-86.44	441.66	11.17	-75.27
CC[NH+](CC)CC1=CC=C(CNC(=O)C2=NOC(C(=O)[O-])=C2)C=C1	REAL300004705761	0	45	0.0	-64.88	364.11	7.69	-57.19
CC[NH+](CC)CC1=CC=C(CNC(=O)C2(C(=O)[O-])CCCC2)C=C1	REAL300004705762	0	52	0.0	-66.74	387.40	9.80	-56.94
CC[NH+](CC)CC1=CC=C(CNC(=O)C2=C(C)OC(C(=O)[O-])=C2)C=C1	REAL300004705763	0	49	0.0	-68.49	392.64	9.62	-58.87
CC[NH+](CC)CC1=CC=C(CNC(=O)C2=CC(C)=C(C(=O)[O-])O2)C=C1	REAL300004705764	0	49	0.0	-64.98	393.86	9.44	-55.54
CC[NH+](CC)CC1=CC=C(CNC(=O)CN2C=C(C(=O)[O-])C=N2)C=C1	REAL300004705765	0	49	0.0	-84.37	396.25	8.61	-75.76
CC[NH+](CC)CC1=CC=C(CNC(=O)C2=CC=C(C=CC(=O)[O-])O2)C=C1	REAL300004705766	0	50	0.0	-66.79	409.06	10.04	-56.75
CC[NH+](CC)CC1=CC=C(CNC(=O)C2(C(=O)[O-])CC3(CCC3)C2)C=C1	REAL300004705767	0	56	0.0	-63.47	420.66	11.16	-52.31
CC[NH+](CC)CC1=CC=C(CNC(=O)C2=CC=C(OCC(=O)[O-])C=C2)C=C1	REAL300004705768	0	53	0.0	-74.03	420.51	10.75	-63.28
CC[NH+](CC)CC1=CC=C(CNC(=O)CCSCC(=O)[O-])C=C1	REAL300004705769	0	49	0.0	-72.90	399.33	9.66	-63.24
CC[NH+](CC)CC1=CC=C(CNC(=O)C2=CC=C(C(=O)[O-])C=N2)C=C1	REAL300004705770	0	48	0.0	-66.20	386.91	8.73	-57.47
CC[NH+](CC)CC1=CC=C(CNC(=O)COCC(=O)[O-])C=C1	REAL300004705771	0	46	0.0	-81.27	368.43	8.32	-72.95
CC[NH+](CC)CC1=CC=C(CNC(=O)C2=CC(C(=O)[O-])=NN2C)C=C1	REAL300004705772	0	49	0.0	-72.58	390.33	8.11	-64.47
CC[NH+](CC)CC1=CC=C(CNC(=O)[C@H]2C[C@@H](C)[C@H](C(=O)[O-])O2)C=C1	REAL300004705773	0	53	0.0	-81.88	405.55	9.64	-72.24
CC[NH+](CC)CC1=CC=C(CNC(=O)C(C)(C)CCC(=O)[O-])C=C1	REAL300004705774	0	54	0.0	-80.52	407.46	10.01	-70.51
CC[NH+](CC)CC1=CC=C(CNC(=O)C2=CC=C(CC(=O)[O-])C=C2)C=C1	REAL300004705775	0	52	0.0	-72.55	411.69	11.25	-61.30
CC[NH+](CC)CC1=CC=C(CNC(=O)C2=CC=C(C=CC(=O)[O-])C=C2)C=C1	REAL300004705776	0	53	0.0	-75.38	421.58	11.76	-63.62
CC[NH+](CC)CC1=CC=C(CNC(=O)C=CC2=CC(C(=O)[O-])=CO2)C=C1	REAL300004705777	0	50	0.0	-75.69	402.31	9.56	-66.13
CC[NH+](CC)CC1=CC=C(CNC(=O)C2=CC=CC=C2CCC(=O)[O-])C=C1	REAL300004705778	0	55	0.0	-85.15	418.27	11.66	-73.49
CC[NH+](CC)CC1=CC=C(CNC(=O)COCC2=C(C(=O)[O-])N=CO2)C=C1	REAL300004705779	0	52	0.0	-86.80	415.99	5.87	-80.93
CC[NH+](CC)CC1=CC=C(CNC(=O)C=CC2=CC=C(C(=O)[O-])O2)C=C1	REAL300004705780	0	50	0.0	-71.59	410.11	10.26	-61.33
CC[NH+](CC)CC1=CC=C(CNC(=O)[C@H]2CC[C@@H](C(=O)[O-])C2)C=C1	REAL300004705781	0	52	0.0	-80.85	390.88	9.67	-71.18
CC[NH+](CC)CC1=CC=C(CNC(=O)C2=CC=C(C)C(C(=O)[O-])=C2)C=C1	REAL300004705782	0	52	0.0	-84.92	405.46	11.00	-73.92
CC[NH+](CC)CC1=CC=C(CNC(=O)C2=CN=CC(C(=O)[O-])=C2)C=C1	REAL300004705783	0	48	0.0	-76.69	378.38	8.34	-68.35
CC[NH+](CC)CC1=CC=C(CNC(=O)C2=CC(C(=O)[O-])=CN=C2C)C=C1	REAL300004705784	0	51	0.0	-62.63	400.91	9.30	-53.33
CC[NH+](CC)CC1=CC=C(CNC(=O)CN2C=CC(C(=O)[O-])=N2)C=C1	REAL300004705785	0	49	0.0	-96.00	395.58	8.63	-87.37
CC[NH+](CC)CC1=CC=C(CNC(=O)CCCN2C=CC(C(=O)[O-])=N2)C=C1	REAL300004705786	0	55	0.0	-95.64	432.92	9.67	-85.97
CC[NH+](CC)CC1=CC=C(CNC(=O)[C@H]2CC[C@H]2C(=O)[O-])C=C1	REAL300004705787	0	49	0.0	-72.73	377.93	9.41	-63.32
CC[NH+](CC)CC1=CC=C(CNC(=O)[C@H]2CC[C@@H](CCC(=O)[O-])O2)C=C1	REAL300004705788	0	56	0.0	-84.27	426.78	10.04	-74.23
CC[NH+](CC)CC1=CC=C(CNC(=O)CC[C@@H]2C[C@H](C(=O)[O-])CO2)C=C1	REAL300004705789	0	56	0.0	-76.42	432.31	9.28	-67.14
CC[NH+](CC)CC1=CC=C(CNC(=O)[C@H]2CC[C@H]2C(=O)[O-])C=C1	REAL300004705790	0	49	0.0	-72.73	377.93	9.41	-63.32
CC[NH+](CC)CC1=CC=C(CNC(=O)[C@H]2C[C@H]2C(=O)[O-])C=C1	REAL300004705791	0	46	0.0	-82.23	363.12	8.93	-73.30
CC[NH+](CC)CC1=CC=C(CNC(=O)C2=C(C)C=C(C(=O)[O-])O2)C=C1	REAL300004705792	0	49	0.0	-65.00	387.46	9.20	-55.80
CC[NH+](CC)CC1=CC=C(CNC(=O)[C@@H]2C3C=CC(CC3)[C@@H]2C(=O)[O-])C=C1	REAL300004705793	0	57	0.0	-75.26	413.09	11.18	-64.08
CCC(C(=O)[O-])C(=O)NCC1=CC=C(C[NH+](CC)CC)C=C1	REAL300004705794	0	48	0.0	-65.78	368.01	8.57	-57.21
CC[NH+](CC)CC1=CC=C(CNC(=O)C(C(=O)[O-])C(C)C)C=C1	REAL300004705795	0	51	0.0	-65.61	390.36	9.47	-56.14
CC[NH+](CC)CC1=CC=C(CNC(=O)[C@H]2CCCC[C@H]2C(=O)[O-])C=C1	REAL300004705796	0	55	0.0	-82.46	402.89	11.22	-71.24
CC[NH+](CC)CC1=CC=C(CNC(=O)CN2CCCC(C(=O)[O-])C2)C=C1	REAL300004705797	1	57	0.0	-73.49	422.41	8.17	-65.32
CC[NH+](CC)CC1=CC=C(CNC(=O)[C@@H]2C[C@H]2C(=O)[O-])C=C1	REAL300004705798	0	46	0.0	-73.26	359.60	8.65	-64.61
CC[NH+](CC)CC1=CC=C(CNC(=O)C2(C(=O)[O-])CC2C2=CC=CC=C2)C=C1	REAL300004705799	0	56	0.0	-63.33	431.65	12.45	-50.88
CC[NH+](CC)CC1=CC=C(CNC(=O)C2=C(CC(=O)[O-])C3=CC=CC=C3N2)C=C1	REAL300004705800	0	56	0.0	-86.44	441.66	11.17	-75.27
CC[NH+](CC)CC1=CC=C(CNC(=O)CN2C=C(C(=O)[O-])C3=CC=CC=C32)C=C1	REAL300004705801	0	56	0.0	-94.53	441.23	12.25	-82.28
CC[NH+](CC)CC1=CC=C(CNC(=O)C2CC3(CC3C(=O)[O-])C2)C=C1	REAL300004705802	0	53	0.0	-86.97	401.18	11.28	-75.69
CC[NH+](CC)CC1=CC=C(CNC(=O)[C@H]2C[C@@H](C(=O)[O-])C2)C=C1	REAL300004705803	0	49	0.0	-78.64	375.37	9.13	-69.51
CC[NH+](CC)CC1=CC=C(CNC(=O)[C@H]2C[C@]2(C(=O)[O-])C(C)C)C=C1	REAL300004705804	0	55	0.0	-87.72	418.99	11.47	-76.25
CC[NH+](CC)CC1=CC=C(CNC(=O)C2=CC(C(=O)[O-])=CC=C2C)C=C1	REAL300004705805	0	52	0.0	-65.35	398.11	10.76	-54.59
CC[NH+](CC)CC1=CC=C(CNC(=O)C2CC(C)(C(=O)[O-])C2)C=C1	REAL300004705806	0	52	0.0	-68.83	398.73	9.88	-58.95
CC[NH+](CC)CC1=CC=C(CNC(=O)C2=C(C(=O)[O-])SC=C2)C=C1	REAL300004705807	0	46	0.0	-86.57	376.41	10.43	-76.14
CC[NH+](CC)CC1=CC=C(CNC(=O)C2=CC(C(=O)[O-])=NN2)C=C1	REAL300004705808	0	46	0.0	-78.61	367.10	6.54	-72.07
CC[NH+](CC)CC1=CC=C(CNC(=O)C2=CN=CC(C(=O)[O-])=C2C)C=C1	REAL300004705809	0	51	0.0	-74.37	394.86	9.25	-65.12
CCCC(C(=O)[O-])C(=O)NCC1=CC=C(C[NH+](CC)CC)C=C1	REAL300004705810	0	51	0.0	-63.50	382.41	9.51	-53.99
CC[NH+](CC)CC1=CC=C(CNC(=O)C2=CC=C(C(=O)[O-])C=C2C)C=C1	REAL300004705811	0	52	0.0	-74.12	399.23	10.78	-63.34
CC[NH+](CC)CC1=CC=C(CNC(=O)C2=CC=C(C(=O)[O-])C=C2Cl)C=C1	REAL300004705812	0	49	0.0	-72.90	401.99	10.97	-61.93
CC[NH+](CC)CC1=CC=C(CNC(=O)C2CC3(CC(C(=O)[O-])C3)C2)C=C1	REAL300004705813	0	56	0.0	-77.18	424.19	10.98	-66.20
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CC1CC1(C(=O)[O-])C(=O)NC1=CC=C2C(=C1)C=CN2CC[NH+]1CCOCC1	REAL300004706186	1	52	0.0	-77.63	404.87	9.56	-68.07
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CC(C)[C@]1(C(=O)NC2=CC=C3C(=C2)C=CN3CC[NH+]2CCOCC2)C[C@H]1C(=O)[O-]	REAL300004706190	1	58	0.0	-83.17	446.01	10.53	-72.64
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CC(SC1=CC=CC=C1C(=O)NC1CC[N@@H+](C2CC2)C1)C(=O)[O-]	REAL300004706324	0	45	0.0	-77.61	364.06	9.29	-68.32
CC(SC1=CC=CC=C1C(=O)NC1CC[N@H+](C2CC2)C1)C(=O)[O-]	REAL300004706324	1	45	0.0	-81.82	362.10	9.25	-72.57
CCOC1=CC(C(=O)NC2CC[N@@H+](C3CC3)C2)=CC=C1OCC(=O)[O-]	REAL300004706325	0	49	0.0	-79.13	391.31	8.39	-70.74
CCOC1=CC(C(=O)NC2CC[N@H+](C3CC3)C2)=CC=C1OCC(=O)[O-]	REAL300004706325	1	49	0.0	-79.24	390.16	8.34	-70.90
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O=C([O-])C1=CC2=C(C=C(C(=O)NC3CC[N@H+](C4CC4)C3)N2)S1	REAL300004706363	1	39	0.0	-76.04	334.90	6.64	-69.40
O=C([O-])C1=COC2=C1NC(C(=O)NC1CC[N@@H+](C3CC3)C1)=C2	REAL300004706364	0	39	0.0	-65.88	325.77	5.59	-60.29
O=C([O-])C1=COC2=C1NC(C(=O)NC1CC[N@H+](C3CC3)C1)=C2	REAL300004706364	1	39	0.0	-65.41	325.14	5.62	-59.79
O=C([O-])C1=CC=C(C=CC(=O)NC2CC[N@@H+](C3CC3)C2)C=N1	REAL300004706365	0	41	0.0	-79.36	337.83	6.81	-72.55
O=C([O-])C1=CC=C(C=CC(=O)NC2CC[N@H+](C3CC3)C2)C=N1	REAL300004706365	1	41	0.0	-78.90	338.97	6.77	-72.13
O=C([O-])C1=CC=CC2=C(C(=O)NC3CC[N@@H+](C4CC4)C3)C=CC=C12	REAL300004706366	0	44	0.0	-80.89	345.25	9.52	-71.37
O=C([O-])C1=CC=CC2=C(C(=O)NC3CC[N@H+](C4CC4)C3)C=CC=C12	REAL300004706366	1	44	0.0	-82.09	345.54	9.57	-72.52
CC1=CC(C(=O)[O-])=CC=C1CC(=O)NC1CC[N@@H+](C2CC2)C1	REAL300004706367	0	44	0.0	-87.03	350.44	8.67	-78.36
CC1=CC(C(=O)[O-])=CC=C1CC(=O)NC1CC[N@H+](C2CC2)C1	REAL300004706367	1	44	0.0	-87.08	350.92	8.65	-78.43
O=C([O-])C1=CC=C(CC(=O)NC2CC[N@@H+](C3CC3)C2)C=C1F	REAL300004706368	0	41	0.0	-88.11	337.84	8.18	-79.93
O=C([O-])C1=CC=C(CC(=O)NC2CC[N@H+](C3CC3)C2)C=C1F	REAL300004706368	1	41	0.0	-86.69	337.28	8.09	-78.60
O=C([O-])C1=C2CCCCC2=C(C(=O)NC2CC[N@@H+](C3CC3)C2)S1	REAL300004706369	0	45	0.0	-66.96	356.53	8.92	-58.04
O=C([O-])C1=C2CCCCC2=C(C(=O)NC2CC[N@H+](C3CC3)C2)S1	REAL300004706369	1	45	0.0	-67.23	357.67	8.90	-58.33
O=C([O-])C12CCC(C(=O)NC3CC[N@@H+](C4CC4)C3)(CC1)CC2	REAL300004706370	0	48	0.0	-76.20	352.20	8.38	-67.82
O=C([O-])C12CCC(C(=O)NC3CC[N@H+](C4CC4)C3)(CC1)CC2	REAL300004706370	1	48	0.0	-76.36	351.88	8.30	-68.06
CN(CC1=CC=CC=C1)C1=CC=CC=C1NC(=O)C[N@@H+]1CCCC(C(=O)[O-])C1	REAL300004706435	0	55	0.0	-45.60	414.30	10.40	-35.20
CN(CC1=CC=CC=C1)C1=CC=CC=C1NC(=O)C[N@H+]1CCCC(C(=O)[O-])C1	REAL300004706435	1	55	0.0	-46.45	416.02	10.77	-35.68
CC1=C(Cl)C=C(NC(=O)C[N@@H+]2CCCC(C(=O)[O-])C2)C=C1Cl	REAL300004706547	1	40	0.0	-51.24	340.20	8.85	-42.39
CC1=C(Cl)C=C(NC(=O)C[N@H+]2CCCC(C(=O)[O-])C2)C=C1Cl	REAL300004706547	1	40	0.0	-48.07	332.74	8.39	-39.68
C[NH+](C)CCN(CC1=CC=C(C(F)(F)F)C=C1)C(=O)C1=CC=C(C(=O)[O-])C=C1	REAL300004706599	0	49	0.0	-82.96	403.84	12.08	-70.88
C[NH+](C)CCN(CC1=CC=C(C(F)(F)F)C=C1)C(=O)C1=CC=CC(C(=O)[O-])=C1	REAL300004706600	0	49	0.0	-103.61	399.08	11.84	-91.77
C[NH+](C)CCN(CC1=CC=C(C(F)(F)F)C=C1)C(=O)C1=CC=CC(C(=O)[O-])=N1	REAL300004706601	0	48	0.0	-67.18	398.51	11.61	-55.57
C[NH+](C)CCN(CC1=CC=C(C(F)(F)F)C=C1)C(=O)C1=CC=NC(C(=O)[O-])=C1	REAL300004706602	0	48	0.0	-104.12	394.60	10.12	-94.00
C[NH+](C)CCN(CC1=CC=C(C(F)(F)F)C=C1)C(=O)C1=CC=C(C(=O)[O-])O1	REAL300004706603	0	46	0.0	-50.76	390.62	10.97	-39.79
C[NH+](C)CCN(CC1=CC=C(C(F)(F)F)C=C1)C(=O)C1=CC=C(C(=O)[O-])N=C1	REAL300004706604	0	48	0.0	-79.16	397.13	10.06	-69.10
C[NH+](C)CCN(CC1=CC=C(C(F)(F)F)C=C1)C(=O)C1=CC=C(C(=O)[O-])C=N1	REAL300004706605	0	48	0.0	-64.51	388.36	11.33	-53.18
C[NH+](C)CCN(CC1=CC=C(C(F)(F)F)C=C1)C(=O)CC(C)(C)CC(=O)[O-]	REAL300004706606	0	54	0.0	-85.24	417.95	11.96	-73.28
C[NH+](C)CCN(CC1=CC=C(C(F)(F)F)C=C1)C(=O)C1=CN=C(C(=O)[O-])C=N1	REAL300004706607	0	47	0.0	-70.75	388.17	9.72	-61.03
C[NH+](C)CCN(CC1=CC=C(C(F)(F)F)C=C1)C(=O)CN1C=C(C(=O)[O-])N=N1	REAL300004706608	0	48	0.0	-104.06	410.63	9.15	-94.91
C[NH+](C)CCN(CC1=CC=C(C(F)(F)F)C=C1)C(=O)C1=CC=C(C(=O)[O-])C=C1	REAL300004706609	0	49	0.0	-82.96	403.84	12.08	-70.88
C[NH+](C)CCN(CC1=CC=C(C(F)(F)F)C=C1)C(=O)[C@H]1CC[C@@H](C(=O)[O-])C1	REAL300004706610	0	52	0.0	-97.83	412.08	11.90	-85.93
C[NH+](C)CCN(CC1=CC=C(C(F)(F)F)C=C1)C(=O)C1=C(CC(=O)[O-])OC=C1	REAL300004706611	0	49	0.0	-93.95	400.62	11.04	-82.91
C[NH+](C)CCN(CC1=CC=C(C(F)(F)F)C=C1)C(=O)C1=CC(C(=O)[O-])=CC=N1	REAL300004706612	0	48	0.0	-85.71	392.48	11.52	-74.19
C[NH+](C)CCN(CC1=CC=C(C(F)(F)F)C=C1)C(=O)CC(C)(C)CC(=O)[O-]	REAL300004706613	0	54	0.0	-85.24	417.95	11.96	-73.28
C[NH+](C)CCN(CC1=CC=C(C(F)(F)F)C=C1)C(=O)CCCC(=O)[O-]	REAL300004706614	0	48	0.0	-88.95	395.60	11.12	-77.83
CC(CC(=O)[O-])CC(=O)N(CC[NH+](C)C)CC1=CC=C(C(F)(F)F)C=C1	REAL300004706615	0	51	0.0	-88.24	408.21	11.59	-76.65
C[NH+](C)CCN(CC1=CC=C(C(F)(F)F)C=C1)C(=O)C1=NOC(C(=O)[O-])=C1	REAL300004706616	0	45	0.0	-66.39	383.22	10.57	-55.82
CC1=C(C(=O)N(CC[NH+](C)C)CC2=CC=C(C(F)(F)F)C=C2)C=C(C(=O)[O-])O1	REAL300004706617	0	49	0.0	-60.87	401.75	11.25	-49.62
CC1=C(C(=O)[O-])OC(C(=O)N(CC[NH+](C)C)CC2=CC=C(C(F)(F)F)C=C2)=C1	REAL300004706618	0	49	0.0	-49.79	397.18	11.12	-38.67
C[NH+](C)CCN(CC1=CC=C(C(F)(F)F)C=C1)C(=O)CN1C=C(C(=O)[O-])C=N1	REAL300004706619	0	49	0.0	-98.31	415.50	10.60	-87.71
C[NH+](C)CCN(CC1=CC=C(C(F)(F)F)C=C1)C(=O)CCSCC(=O)[O-]	REAL300004706620	0	49	0.0	-80.56	418.61	11.70	-68.86
C[NH+](C)CCN(CC1=CC=C(C(F)(F)F)C=C1)C(=O)C1=CC=C(C(=O)[O-])C=N1	REAL300004706621	0	48	0.0	-64.51	388.36	11.33	-53.18
C[NH+](C)CCN(CC1=CC=C(C(F)(F)F)C=C1)C(=O)COCC(=O)[O-]	REAL300004706622	0	46	0.0	-91.20	387.71	10.37	-80.83
CN1N=C(C(=O)[O-])C=C1C(=O)N(CC[NH+](C)C)CC1=CC=C(C(F)(F)F)C=C1	REAL300004706623	0	49	0.0	-65.37	401.01	9.80	-55.57
C[NH+](C)CCN(CC1=CC=C(C(F)(F)F)C=C1)C(=O)[C@H]1CC[C@@H](C(=O)[O-])C1	REAL300004706624	0	52	0.0	-97.83	412.08	11.90	-85.93
C[NH+](C)CCN(CC1=CC=C(C(F)(F)F)C=C1)C(=O)C1=CN=CC(C(=O)[O-])=C1	REAL300004706625	0	48	0.0	-89.82	396.42	10.05	-79.77
C[NH+](C)CCN(CC1=CC=C(C(F)(F)F)C=C1)C(=O)CN1C=CC(C(=O)[O-])=N1	REAL300004706626	0	49	0.0	-109.27	414.83	10.66	-98.61
C[NH+](C)CCN(CC1=CC=C(C(F)(F)F)C=C1)C(=O)[C@H]1CC[C@H]1C(=O)[O-]	REAL300004706627	0	49	0.0	-69.29	395.34	11.26	-58.03
C[NH+](C)CCN(CC1=CC=C(C(F)(F)F)C=C1)C(=O)[C@H]1CC[C@H]1C(=O)[O-]	REAL300004706628	0	49	0.0	-69.29	395.34	11.26	-58.03
C[NH+](C)CCN(CC1=CC=C(C(F)(F)F)C=C1)C(=O)[C@H]1C[C@H]1C(=O)[O-]	REAL300004706629	0	46	0.0	-95.89	372.58	11.21	-84.68
CC1=C(C(=O)N(CC[NH+](C)C)CC2=CC=C(C(F)(F)F)C=C2)OC(C(=O)[O-])=C1	REAL300004706630	0	49	0.0	-51.28	399.09	11.32	-39.96
CCC(C(=O)[O-])C(=O)N(CC[NH+](C)C)CC1=CC=C(C(F)(F)F)C=C1	REAL300004706631	0	48	0.0	-91.22	382.67	11.21	-80.01
CC(C)C(C(=O)[O-])C(=O)N(CC[NH+](C)C)CC1=CC=C(C(F)(F)F)C=C1	REAL300004706632	0	51	0.0	-75.36	406.20	11.91	-63.45
C[NH+](C)CCN(CC1=CC=C(C(F)(F)F)C=C1)C(=O)[C@@H]1C[C@H]1C(=O)[O-]	REAL300004706633	0	46	0.0	-74.70	379.71	10.80	-63.90
C[NH+](C)CCN(CC1=CC=C(C(F)(F)F)C=C1)C(=O)C1CC2(CC2C(=O)[O-])C1	REAL300004706634	0	53	0.0	-100.49	424.03	13.55	-86.94
C[NH+](C)CCN(CC1=CC=C(C(F)(F)F)C=C1)C(=O)[C@H]1C[C@@H](C(=O)[O-])C1	REAL300004706635	0	49	0.0	-86.24	393.76	11.27	-74.97
C[NH+](C)CCN(CC1=CC=C(C(F)(F)F)C=C1)C(=O)C1CC(C)(C(=O)[O-])C1	REAL300004706636	0	52	0.0	-68.19	413.40	11.75	-56.44
C[NH+](C)CCN(CC1=CC=C(C(F)(F)F)C=C1)C(=O)C1=CC(C(=O)[O-])=NN1	REAL300004706637	0	46	0.0	-85.40	376.43	8.85	-76.55
CCCC(C(=O)[O-])C(=O)N(CC[NH+](C)C)CC1=CC=C(C(F)(F)F)C=C1	REAL300004706638	0	51	0.0	-59.29	404.84	11.37	-47.92
CN1C(C(=O)[O-])=CC=C1C(=O)N(CC[NH+](C)C)CC1=CC=C(C(F)(F)F)C=C1	REAL300004706639	0	50	0.0	-78.92	410.83	11.47	-67.45
C[NH+](C)CCN(CC1=CC=C(C(F)(F)F)C=C1)C(=O)CC1(CC(=O)[O-])CC1	REAL300004706640	0	52	0.0	-80.47	420.55	12.28	-68.19
COC(C(=O)[O-])C(=O)N(CC[NH+](C)C)CC1=CC=C(C(F)(F)F)C=C1	REAL300004706641	0	46	0.0	-65.84	380.52	9.88	-55.96
C[NH+](C)CCN(CC1=CC=C(C(F)(F)F)C=C1)C(=O)[C@@]1(C)C[C@H]1C(=O)[O-]	REAL300004706642	0	49	0.0	-61.05	387.33	10.84	-50.21
CC(C(=O)[O-])C(=O)N(CC[NH+](C)C)CC1=CC=C(C(F)(F)F)C=C1	REAL300004706643	0	45	0.0	-61.59	365.96	9.87	-51.72
C[NH+](C)CCN(CC1=CC=C(C(F)(F)F)C=C1)C(=O)[C@H]1[C@@H](C(=O)[O-])C1(C)C	REAL300004706644	0	52	0.0	-84.65	415.71	12.02	-72.63
C[NH+](C)CCOC1=CC=CC=C1CNC(=O)C1=CC=C(C(=O)[O-])C=C1	REAL300004706645	0	47	0.0	-69.55	382.12	8.92	-60.63
C[NH+](C)CCOC1=CC=CC=C1CNC(=O)C1=CC=CC(OCC(=O)[O-])=C1	REAL300004706646	0	51	0.0	-75.60	413.22	9.19	-66.41
C[NH+](C)CCOC1=CC=CC=C1CNC(=O)C1=CC=CC(C(=O)[O-])=C1	REAL300004706647	0	47	0.0	-77.32	382.13	8.91	-68.41
C[NH+](C)CCOC1=CC=CC=C1CNC(=O)C1=CC=C(C(=O)[O-])S1	REAL300004706648	0	44	0.0	-64.50	376.43	8.07	-56.43
C[NH+](C)CCOC1=CC=CC=C1CNC(=O)C1=CC=CC(C(=O)[O-])=N1	REAL300004706649	0	46	0.0	-62.37	380.24	7.19	-55.18
C[NH+](C)CCOC1=CC=CC=C1CNC(=O)CCC1=CC=C(C(=O)[O-])C=C1	REAL300004706650	0	53	0.0	-77.00	428.19	10.41	-66.59
C[NH+](C)CCOC1=CC=CC=C1CNC(=O)C1=CC=NC(C(=O)[O-])=C1	REAL300004706651	0	46	0.0	-79.41	378.22	7.15	-72.26
C[NH+](C)CCOC1=CC=CC=C1CNC(=O)C=CC1=CC=C(C(=O)[O-])C=C1	REAL300004706652	0	51	0.0	-75.31	416.66	10.09	-65.22
C[NH+](C)CCOC1=CC=CC=C1CNC(=O)C1=CC(C(=O)[O-])=CC([N+](=O)[O-])=C1	REAL300004706653	0	49	0.0	-68.24	410.29	9.57	-58.67
C[NH+](C)CCOC1=CC=CC=C1CNC(=O)C1=CC(C(=O)[O-])=CC([N+](=O)[O-])=C1	REAL300004706654	0	49	0.0	-68.24	410.29	9.57	-58.67
C[NH+](C)CCOC1=CC=CC=C1CNC(=O)C1=CC=C(C(=O)[O-])O1	REAL300004706655	0	44	0.0	-61.02	368.57	7.30	-53.72
C[NH+](C)CCOC1=CC=CC=C1CNC(=O)CCC1=CC=CC=C1C(=O)[O-]	REAL300004706656	0	53	0.0	-59.05	419.55	10.13	-48.92
C[NH+](C)CCOC1=CC=CC=C1CNC(=O)CC1=CC=CC(C(=O)[O-])=C1	REAL300004706657	0	50	0.0	-72.25	406.80	9.59	-62.66
C[NH+](C)CCOC1=CC=CC=C1CNC(=O)C1(C(=O)[O-])CC1	REAL300004706658	0	44	0.0	-60.76	354.73	7.47	-53.29
C[NH+](C)CCOC1=CC=CC=C1CNC(=O)C1(C(=O)[O-])CC1	REAL300004706659	0	44	0.0	-60.76	354.73	7.47	-53.29
C[NH+](C)CCOC1=CC=CC=C1CNC(=O)C1CCCC(C(=O)[O-])C1	REAL300004706660	0	53	0.0	-78.68	401.74	8.98	-69.70
C[NH+](C)CCOC1=CC=CC=C1CNC(=O)C1=CC=C(C(=O)[O-])N=C1	REAL300004706661	0	46	0.0	-69.99	378.01	7.13	-62.86
C[NH+](C)CCOC1=CC=CC=C1CNC(=O)C1=CC=C(C(=O)[O-])C=N1	REAL300004706662	0	46	0.0	-62.08	379.53	7.18	-54.90
C[NH+](C)CCOC1=CC=CC=C1CNC(=O)CC(C)(C)CC(=O)[O-]	REAL300004706663	0	52	0.0	-69.49	391.29	8.34	-61.15
C[NH+](C)CCOC1=CC=CC=C1CNC(=O)C1=CC=C(C(=O)[O-])C=C1F	REAL300004706664	0	47	0.0	-69.05	386.65	8.99	-60.06
C[NH+](C)CCOC1=CC=CC=C1CNC(=O)C1=CN=C(C(=O)[O-])C=N1	REAL300004706665	0	45	0.0	-64.03	375.11	5.32	-58.71
C[NH+](C)CCOC1=CC=CC=C1CNC(=O)[C@H]1CC[C@H](C(=O)[O-])CC1	REAL300004706666	0	53	0.0	-70.62	406.94	9.13	-61.49
C[NH+](C)CCOC1=CC=CC=C1CNC(=O)C1CCC(C(=O)[O-])CC1	REAL300004706667	0	53	0.0	-70.09	408.30	9.16	-60.93
C[NH+](C)CCOC1=CC=CC=C1CNC(=O)CC1=CC=C(C(=O)[O-])C=C1	REAL300004706668	0	50	0.0	-82.05	406.80	9.59	-72.46
C[NH+](C)CCOC1=CC=CC=C1CNC(=O)CN1C=C(C(=O)[O-])N=N1	REAL300004706669	0	46	0.0	-82.47	383.95	5.58	-76.89
CC1=NC(C(=O)NCC2=CC=CC=C2OCC[NH+](C)C)=CC=C1C(=O)[O-]	REAL300004706670	0	49	0.0	-61.76	395.71	7.71	-54.05
C[NH+](C)CCOC1=CC=CC=C1CNC(=O)C1=CC=C(C(=O)[O-])C=C1	REAL300004706671	0	47	0.0	-69.55	382.12	8.92	-60.63
C[NH+](C)CCOC1=CC=CC=C1CNC(=O)[C@H]1CC[C@@H](C(=O)[O-])C1	REAL300004706672	0	50	0.0	-77.25	389.49	8.50	-68.75
C[NH+](C)CCOC1=CC=CC=C1CNC(=O)C1=CC=CC(CC(=O)[O-])=C1	REAL300004706673	0	50	0.0	-69.23	404.32	9.68	-59.55
C[NH+](C)CCOC1=CC=CC=C1CNC(=O)C1=C(CC(=O)[O-])OC=C1	REAL300004706674	0	47	0.0	-66.93	384.59	7.81	-59.12
CC1=COC(CC(=O)[O-])=C1C(=O)NCC1=CC=CC=C1OCC[NH+](C)C	REAL300004706675	0	50	0.0	-78.82	411.43	8.45	-70.37
C[NH+](C)CCOC1=CC=CC=C1CNC(=O)C1=CC(C(=O)[O-])=CC=N1	REAL300004706676	0	46	0.0	-68.04	379.72	7.20	-60.84
C[NH+](C)CCOC1=CC=CC=C1CNC(=O)C12CC(C(=O)[O-])(C1)C2	REAL300004706677	0	48	0.0	-68.63	385.56	8.48	-60.15
C[NH+](C)CCOC1=CC=CC=C1CNC(=O)C1(C(=O)[O-])CCC1	REAL300004706678	0	47	0.0	-63.89	368.93	7.89	-56.00
C[NH+](C)CCOC1=CC=CC=C1CNC(=O)C(C)(C)C(=O)[O-]	REAL300004706679	0	46	0.0	-71.99	362.01	8.12	-63.87
C[NH+](C)CCOC1=CC=CC=C1CNC(=O)CC1CCC(C(=O)[O-])CC1	REAL300004706680	0	56	0.0	-77.34	426.93	9.84	-67.50
C[NH+](C)CCOC1=CC=CC=C1CNC(=O)C12CCC(C(=O)[O-])(CC1)C2	REAL300004706681	0	54	0.0	-77.01	416.09	9.30	-67.71
C[NH+](C)CCOC1=CC=CC=C1CNC(=O)C12CCC(C(=O)[O-])(CC1)CC2	REAL300004706682	0	57	0.0	-72.47	425.68	9.82	-62.65
C[NH+](C)CCOC1=CC=CC=C1CNC(=O)CC(C)(C)CC(=O)[O-]	REAL300004706683	0	52	0.0	-69.49	391.29	8.34	-61.15
C[NH+](C)CCOC1=CC=CC=C1CNC(=O)CCCC(=O)[O-]	REAL300004706684	0	46	0.0	-72.39	368.94	7.51	-64.88
CC(CC(=O)[O-])CC(=O)NCC1=CC=CC=C1OCC[NH+](C)C	REAL300004706685	0	49	0.0	-72.14	381.53	7.97	-64.17
C[NH+](C)CCOC1=CC=CC=C1CNC(=O)C1=CC=NC2=C(C(=O)[O-])C=NN21	REAL300004706686	0	49	0.0	-74.45	404.00	8.21	-66.24
C[NH+](C)CCOC1=CC=CC=C1CNC(=O)C1=C(CC(=O)[O-])C2=CC=CC=C2N1	REAL300004706687	0	54	0.0	-71.40	434.28	9.62	-61.78
C[NH+](C)CCOC1=CC=CC=C1CNC(=O)C1=NOC(C(=O)[O-])=C1	REAL300004706688	0	43	0.0	-59.68	362.99	6.48	-53.20
C[NH+](C)CCOC1=CC=CC=C1CNC(=O)C1(C(=O)[O-])CCCC1	REAL300004706689	0	50	0.0	-67.95	386.29	8.58	-59.37
CC1=C(C(=O)NCC2=CC=CC=C2OCC[NH+](C)C)C=C(C(=O)[O-])O1	REAL300004706690	0	47	0.0	-64.78	385.26	8.07	-56.71
CC1=C(C(=O)[O-])OC(C(=O)NCC2=CC=CC=C2OCC[NH+](C)C)=C1	REAL300004706691	0	47	0.0	-61.48	386.49	7.88	-53.60
C[NH+](C)CCOC1=CC=CC=C1CNC(=O)CN1C=C(C(=O)[O-])C=N1	REAL300004706692	0	47	0.0	-78.07	388.86	7.06	-71.01
C[NH+](C)CCOC1=CC=CC=C1CNC(=O)C1=CC=C(C=CC(=O)[O-])O1	REAL300004706693	0	48	0.0	-65.26	401.68	8.50	-56.76
C[NH+](C)CCOC1=CC=CC=C1CNC(=O)C1(C(=O)[O-])CC2(CCC2)C1	REAL300004706694	0	54	0.0	-64.28	413.25	9.61	-54.67
C[NH+](C)CCOC1=CC=CC=C1CNC(=O)C1=CC=C(OCC(=O)[O-])C=C1	REAL300004706695	0	51	0.0	-70.20	413.14	9.20	-61.00
C[NH+](C)CCOC1=CC=CC=C1CNC(=O)CCSCC(=O)[O-]	REAL300004706696	0	47	0.0	-68.69	391.96	8.11	-60.58
C[NH+](C)CCOC1=CC=CC=C1CNC(=O)C1=CC=C(C(=O)[O-])C=N1	REAL300004706697	0	46	0.0	-62.08	379.53	7.18	-54.90
C[NH+](C)CCOC1=CC=CC=C1CNC(=O)COCC(=O)[O-]	REAL300004706698	0	44	0.0	-74.21	361.07	6.76	-67.45
CN1N=C(C(=O)[O-])C=C1C(=O)NCC1=CC=CC=C1OCC[NH+](C)C	REAL300004706699	0	47	0.0	-69.56	384.31	6.58	-62.98
C[C@@H]1C[C@H](C(=O)NCC2=CC=CC=C2OCC[NH+](C)C)O[C@H]1C(=O)[O-]	REAL300004706700	0	51	0.0	-71.97	404.46	8.42	-63.55
C[NH+](C)CCOC1=CC=CC=C1CNC(=O)C(C)(C)CCC(=O)[O-]	REAL300004706701	0	52	0.0	-73.80	400.09	8.46	-65.34
C[NH+](C)CCOC1=CC=CC=C1CNC(=O)C1=CC=C(CC(=O)[O-])C=C1	REAL300004706702	0	50	0.0	-64.64	404.31	9.68	-54.96
C[NH+](C)CCOC1=CC=CC=C1CNC(=O)C1=CC=C(C=CC(=O)[O-])C=C1	REAL300004706703	0	51	0.0	-72.14	414.22	10.19	-61.95
C[NH+](C)CCOC1=CC=CC=C1CNC(=O)C=CC1=CC(C(=O)[O-])=CO1	REAL300004706704	0	48	0.0	-71.53	401.21	8.35	-63.18
C[NH+](C)CCOC1=CC=CC=C1CNC(=O)C1=CC=CC=C1CCC(=O)[O-]	REAL300004706705	0	53	0.0	-75.89	417.50	10.44	-65.45
C[NH+](C)CCOC1=CC=CC=C1CNC(=O)COCC1=C(C(=O)[O-])N=CO1	REAL300004706706	0	50	0.0	-74.04	414.91	4.65	-69.39
C[NH+](C)CCOC1=CC=CC=C1CNC(=O)C=CC1=CC=C(C(=O)[O-])O1	REAL300004706707	0	48	0.0	-68.46	402.73	8.72	-59.74
C[NH+](C)CCOC1=CC=CC=C1CNC(=O)[C@H]1CC[C@@H](C(=O)[O-])C1	REAL300004706708	0	50	0.0	-77.25	389.49	8.50	-68.75
CC1=CC=C(C(=O)NCC2=CC=CC=C2OCC[NH+](C)C)C=C1C(=O)[O-]	REAL300004706709	0	50	0.0	-78.54	402.20	9.53	-69.01
C[NH+](C)CCOC1=CC=CC=C1CNC(=O)C1=CN=CC(C(=O)[O-])=C1	REAL300004706710	0	46	0.0	-69.93	377.29	7.13	-62.80
CC1=NC=C(C(=O)[O-])C=C1C(=O)NCC1=CC=CC=C1OCC[NH+](C)C	REAL300004706711	0	49	0.0	-59.47	393.60	7.77	-51.70
C[NH+](C)CCOC1=CC=CC=C1CNC(=O)CN1C=CC(C(=O)[O-])=N1	REAL300004706712	0	47	0.0	-93.31	388.20	7.09	-86.22
C[NH+](C)CCOC1=CC=CC=C1CNC(=O)CCCN1C=CC(C(=O)[O-])=N1	REAL300004706713	0	53	0.0	-93.23	431.82	8.45	-84.78
C[NH+](C)CCOC1=CC=CC=C1CNC(=O)[C@H]1CC[C@H]1C(=O)[O-]	REAL300004706714	0	47	0.0	-47.75	370.17	7.76	-39.99
C[NH+](C)CCOC1=CC=CC=C1CNC(=O)[C@H]1CC[C@@H](CCC(=O)[O-])O1	REAL300004706715	0	54	0.0	-78.19	425.69	8.82	-69.37
C[NH+](C)CCOC1=CC=CC=C1CNC(=O)CC[C@@H]1C[C@H](C(=O)[O-])CO1	REAL300004706716	0	54	0.0	-74.16	424.93	7.71	-66.45
C[NH+](C)CCOC1=CC=CC=C1CNC(=O)[C@H]1CC[C@H]1C(=O)[O-]	REAL300004706717	0	47	0.0	-47.75	370.17	7.76	-39.99
C[NH+](C)CCOC1=CC=CC=C1CNC(=O)[C@H]1C[C@H]1C(=O)[O-]	REAL300004706718	0	44	0.0	-78.83	355.85	7.41	-71.42
CC1=C(C(=O)NCC2=CC=CC=C2OCC[NH+](C)C)OC(C(=O)[O-])=C1	REAL300004706719	0	47	0.0	-61.52	386.37	7.98	-53.54
C[NH+](C)CCOC1=CC=CC=C1CNC(=O)[C@@H]1C2C=CC(CC2)[C@@H]1C(=O)[O-]	REAL300004706720	0	55	0.0	-66.70	405.17	10.26	-56.44
CCC(C(=O)[O-])C(=O)NCC1=CC=CC=C1OCC[NH+](C)C	REAL300004706721	0	46	0.0	-47.65	361.74	7.44	-40.21
CC(C)C(C(=O)[O-])C(=O)NCC1=CC=CC=C1OCC[NH+](C)C	REAL300004706722	0	49	0.0	-50.49	382.99	7.92	-42.57
C[NH+](C)CCOC1=CC=CC=C1CNC(=O)[C@H]1CCCC[C@H]1C(=O)[O-]	REAL300004706723	0	53	0.0	-64.18	395.49	9.68	-54.50
C[NH+](C)CCOC1=CC=CC=C1CNC(=O)CN1CCCC(C(=O)[O-])C1	REAL300004706724	1	55	0.0	-67.54	421.31	6.95	-60.59
C[NH+](C)CCOC1=CC=CC=C1CNC(=O)[C@@H]1C[C@H]1C(=O)[O-]	REAL300004706725	0	44	0.0	-70.03	358.51	7.44	-62.59
C[NH+](C)CCOC1=CC=CC=C1CNC(=O)C1(C(=O)[O-])CC1C1=CC=CC=C1	REAL300004706726	0	54	0.0	-50.26	422.06	10.73	-39.53
C[NH+](C)CCOC1=CC=CC=C1CNC(=O)C1=C(CC(=O)[O-])C2=CC=CC=C2N1	REAL300004706727	0	54	0.0	-71.40	434.28	9.62	-61.78
C[NH+](C)CCOC1=CC=CC=C1CNC(=O)CN1C=C(C(=O)[O-])C2=CC=CC=C21	REAL300004706728	0	54	0.0	-95.90	440.17	11.04	-84.86
C[NH+](C)CCOC1=CC=CC=C1CNC(=O)C1CC2(CC2C(=O)[O-])C1	REAL300004706729	0	51	0.0	-75.75	403.21	9.25	-66.50
C[NH+](C)CCOC1=CC=CC=C1CNC(=O)[C@H]1C[C@@H](C(=O)[O-])C1	REAL300004706730	0	47	0.0	-76.64	373.92	7.90	-68.74
CC(C)[C@@]1(C(=O)[O-])C[C@@H]1C(=O)NCC1=CC=CC=C1OCC[NH+](C)C	REAL300004706731	0	53	0.0	-79.37	415.38	9.95	-69.42
CC1=CC=C(C(=O)[O-])C=C1C(=O)NCC1=CC=CC=C1OCC[NH+](C)C	REAL300004706732	0	50	0.0	-62.20	398.06	9.57	-52.63
C[NH+](C)CCOC1=CC=CC=C1CNC(=O)C1CC(C)(C(=O)[O-])C1	REAL300004706733	0	50	0.0	-67.00	391.30	8.31	-58.69
C[NH+](C)CCOC1=CC=CC=C1CNC(=O)C1=C(C(=O)[O-])SC=C1	REAL300004706734	0	44	0.0	-74.01	369.59	8.86	-65.15
C[NH+](C)CCOC1=CC=CC=C1CNC(=O)C1=CC(C(=O)[O-])=NN1	REAL300004706735	0	44	0.0	-72.95	366.00	5.33	-67.62
CC1=C(C(=O)[O-])C=NC=C1C(=O)NCC1=CC=CC=C1OCC[NH+](C)C	REAL300004706736	0	49	0.0	-68.74	387.78	7.69	-61.05
CCCC(C(=O)[O-])C(=O)NCC1=CC=CC=C1OCC[NH+](C)C	REAL300004706737	0	49	0.0	-50.81	388.42	8.14	-42.67
CC1=CC(C(=O)[O-])=CC=C1C(=O)NCC1=CC=CC=C1OCC[NH+](C)C	REAL300004706738	0	50	0.0	-70.01	398.05	9.57	-60.44
C[NH+](C)CCOC1=CC=CC=C1CNC(=O)C1=CC=C(C(=O)[O-])C=C1Cl	REAL300004706739	0	47	0.0	-67.98	394.61	9.42	-58.56
C[NH+](C)CCOC1=CC=CC=C1CNC(=O)C1CC2(CC(C(=O)[O-])C2)C1	REAL300004706740	0	54	0.0	-73.11	423.09	9.77	-63.34
COC1=CC(C(=O)[O-])=NC(C(=O)NCC2=CC=CC=C2OCC[NH+](C)C)=C1	REAL300004706741	0	50	0.0	-60.08	409.98	6.49	-53.59
CN1C(C(=O)[O-])=CC=C1C(=O)NCC1=CC=CC=C1OCC[NH+](C)C	REAL300004706742	0	48	0.0	-68.69	384.75	8.11	-60.58
C[NH+](C)CCOC1=CC=CC=C1CNC(=O)C1(C(=O)[O-])CC=CC1	REAL300004706743	0	48	0.0	-66.79	378.59	8.44	-58.35
C[NH+](C)CCOC1=CC=CC=C1CNC(=O)C1=CC=C(CCC(=O)[O-])C=C1	REAL300004706744	0	53	0.0	-69.06	425.71	10.49	-58.57
CC1=NNC(C(=O)NCC2=CC=CC=C2OCC[NH+](C)C)=C1C(=O)[O-]	REAL300004706745	0	47	0.0	-71.37	377.69	6.72	-64.65
C[NH+](C)CCOC1=CC=CC=C1CNC(=O)CC1(CC(=O)[O-])CC1	REAL300004706746	0	50	0.0	-71.98	393.54	8.65	-63.33
C[NH+](C)CCOC1=CC=CC=C1CNC(=O)C1CC2(C1)C(C(=O)[O-])C2(F)F	REAL300004706747	0	51	0.0	-72.65	416.21	9.40	-63.25
C[NH+](C)CCOC1=CC=CC=C1CNC(=O)C1=CSC(C(=O)[O-])=N1	REAL300004706748	0	43	0.0	-59.34	371.79	6.06	-53.28
COC(C(=O)[O-])C(=O)NCC1=CC=CC=C1OCC[NH+](C)C	REAL300004706749	0	44	0.0	-65.65	358.17	6.62	-59.03
C[NH+](C)CCOC1=CC=CC=C1CNC(=O)[C@@]1(C)C[C@H]1C(=O)[O-]	REAL300004706750	0	47	0.0	-76.55	371.77	9.02	-67.53
CC1=C(C(=O)NCC2=CC=CC=C2OCC[NH+](C)C)C=C(C(=O)[O-])S1	REAL300004706751	0	47	0.0	-62.73	391.39	8.75	-53.98
CC1=C(C(=O)[O-])C=CC(F)=C1C(=O)NCC1=CC=CC=C1OCC[NH+](C)C	REAL300004706752	0	50	0.0	-59.77	410.02	9.33	-50.44
C[NH+](C)CCOC1=CC=CC=C1CNC(=O)C1=CC2=C(C(=O)[O-])C=CC=C2S1	REAL300004706753	0	50	0.0	-77.45	417.30	10.17	-67.28
C[NH+](C)CCOC1=CC=CC=C1CNC(=O)CCC1=CC=CN=C1C(=O)[O-]	REAL300004706754	0	52	0.0	-81.40	415.77	8.38	-73.02
C[NH+](C)CCOC1=CC=CC=C1CNC(=O)C12CC(C(=O)[O-])(C1)CO2	REAL300004706755	0	49	0.0	-64.51	392.34	6.50	-58.01
C[NH+](C)CCOC1=CC=CC=C1CNC(=O)/C=C/C1=CC=C(C(=O)[O-])C=C1	REAL300004706756	0	51	0.0	-75.23	416.64	10.10	-65.13
CC1CC1(C(=O)[O-])C(=O)NCC1=CC=CC=C1OCC[NH+](C)C	REAL300004706757	0	47	0.0	-50.76	368.61	8.19	-42.57
C[NH+](C)CCOC1=CC=CC=C1CNC(=O)C1(C(=O)[O-])CC2(CCC2)C1	REAL300004706758	0	54	0.0	-64.28	413.25	9.61	-54.67
CN1N=CC(C(=O)[O-])=C1C(=O)NCC1=CC=CC=C1OCC[NH+](C)C	REAL300004706759	0	47	0.0	-80.54	388.05	6.34	-74.20
C[NH+](C)CCOC1=CC=CC=C1CNC(=O)C1=CC2=C(N1)C(C(=O)[O-])=CS2	REAL300004706760	0	48	0.0	-63.68	407.30	7.91	-55.77
C[NH+](C)CCOC1=CC=CC=C1CNC(=O)C1=CC2=C(C=C(C(=O)[O-])S2)N1	REAL300004706761	0	48	0.0	-71.49	407.48	8.06	-63.43
C[NH+](C)CCOC1=CC=CC=C1CNC(=O)C1=CC2=C(N1)C(C(=O)[O-])=CO2	REAL300004706762	0	48	0.0	-64.64	398.66	7.05	-57.59
CC1=C(C(=O)[O-])C=CC=C1C(=O)NCC1=CC=CC=C1OCC[NH+](C)C	REAL300004706763	0	50	0.0	-75.38	392.30	9.47	-65.91
C[NH+](C)CCOC1=CC=CC=C1CNC(=O)C=CC1=CC=C(C(=O)[O-])N=C1	REAL300004706764	0	50	0.0	-76.88	412.42	8.33	-68.55
C=C1CCC1(C(=O)[O-])C(=O)NCC1=CC=CC=C1OCC[NH+](C)C	REAL300004706765	0	48	0.0	-64.70	382.25	8.38	-56.32
C[NH+](C)CCOC1=CC=CC=C1CNC(=O)C1=CC(C(=O)[O-])=CS1	REAL300004706766	0	44	0.0	-73.37	375.35	7.92	-65.45
C[NH+](C)CCOC1=CC=CC=C1CNC(=O)[C@@H]1[C@H]2CC[C@H](O2)[C@@H]1C(=O)[O-]	REAL300004706767	0	52	0.0	-80.86	402.70	7.17	-73.69
C[NH+](C)CCOC1=CC=CC=C1CNC(=O)C1=CC=CC2=C(C(=O)[O-])C=CC=C12	REAL300004706768	0	53	0.0	-75.75	418.14	10.97	-64.78
CC(C)[C@]1(C(=O)NCC2=CC=CC=C2OCC[NH+](C)C)C[C@H]1C(=O)[O-]	REAL300004706769	0	53	0.0	-79.91	410.37	9.68	-70.23
CC1=CC(C(=O)[O-])=CC=C1CC(=O)NCC1=CC=CC=C1OCC[NH+](C)C	REAL300004706770	0	53	0.0	-84.17	423.51	10.04	-74.13
C[NH+](C)CCOC1=CC=CC=C1CNC(=O)CC1=CC(C(=O)[O-])=CS1	REAL300004706771	0	47	0.0	-73.72	398.34	8.74	-64.98
C[NH+](C)CCOC1=CC=CC=C1CNC(=O)CC1=CC=C(C(=O)[O-])C(F)=C1	REAL300004706772	0	50	0.0	-83.79	411.35	9.62	-74.17
C[NH+](C)CCOC1=CC=CC=C1CNC(=O)[C@H]1[C@@H](C(=O)[O-])C1(C)C	REAL300004706773	0	50	0.0	-76.17	388.81	8.44	-67.73
C[NH+](C)CCOC1=CC=CC=C1CNC(=O)C12CCC(C(=O)[O-])(CC1)CC2	REAL300004706774	0	57	0.0	-72.47	425.68	9.82	-62.65
CC[NH+](CC)CCOC1=CC(NC(=O)C2=CC=C(C(=O)[O-])C=C2)=CC=C1OC	REAL300004706775	0	54	0.0	-73.98	417.68	9.69	-64.29
CC[NH+](CC)CCOC1=CC(NC(=O)C2=CC=CC(C(=O)[O-])=C2)=CC=C1OC	REAL300004706776	0	54	0.0	-84.78	421.66	9.96	-74.82
CC[NH+](CC)CCOC1=CC(NC(=O)C2=CC=C(C(=O)[O-])S2)=CC=C1OC	REAL300004706777	0	51	0.0	-66.99	411.90	8.86	-58.13
CC[NH+](CC)CCOC1=CC(NC(=O)C2=CC=CC(C(=O)[O-])=N2)=CC=C1OC	REAL300004706778	0	53	0.0	-62.54	415.80	7.98	-54.56
CC[NH+](CC)CCOC1=CC(NC(=O)C2=CC=NC(C(=O)[O-])=C2)=CC=C1OC	REAL300004706779	0	53	0.0	-88.14	417.58	8.22	-79.92
CC[NH+](CC)CCOC1=CC(NC(=O)C2=CC=C(C(=O)[O-])O2)=CC=C1OC	REAL300004706780	0	51	0.0	-62.03	404.11	8.11	-53.92
CC[NH+](CC)CCOC1=CC(NC(=O)C2(C(=O)[O-])CC2)=CC=C1OC	REAL300004706781	0	51	0.0	-59.91	394.63	8.51	-51.40
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CC[NH+](CC)CCOC1=CC(NC(=O)C2CCC(C(=O)[O-])CC2)=CC=C1OC	REAL300004706789	0	60	0.0	-79.18	437.51	9.80	-69.38
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CC[NH+](CC)CCOC1=CC(NC(=O)C2=CC=C(C(=O)[O-])C=C2)=CC=C1OC	REAL300004706791	0	54	0.0	-73.98	417.68	9.69	-64.29
CC[NH+](CC)CCOC1=CC(NC(=O)[C@H]2CC[C@@H](C(=O)[O-])C2)=CC=C1OC	REAL300004706792	0	57	0.0	-80.20	428.86	9.56	-70.64
CC[NH+](CC)CCOC1=CC(NC(=O)C2=C(CC(=O)[O-])OC=C2)=CC=C1OC	REAL300004706793	0	54	0.0	-81.24	420.41	8.61	-72.63
CC[NH+](CC)CCOC1=CC(NC(=O)C2=CC(C(=O)[O-])=CC=N2)=CC=C1OC	REAL300004706794	0	53	0.0	-73.72	415.52	7.99	-65.73
CC[NH+](CC)CCOC1=CC(NC(=O)C23CC(C(=O)[O-])(C2)C3)=CC=C1OC	REAL300004706795	0	55	0.0	-72.96	425.26	9.53	-63.43
CC[NH+](CC)CCOC1=CC(NC(=O)C2(C(=O)[O-])CCC2)=CC=C1OC	REAL300004706796	0	54	0.0	-61.74	404.67	8.65	-53.09
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CC[NH+](CC)CCOC1=CC(NC(=O)CC(C)(C)CC(=O)[O-])=CC=C1OC	REAL300004706798	0	59	0.0	-74.70	426.77	9.12	-65.58
CC[NH+](CC)CCOC1=CC(NC(=O)CCCC(=O)[O-])=CC=C1OC	REAL300004706799	0	53	0.0	-78.66	404.42	8.30	-70.36
CC[NH+](CC)CCOC1=CC(NC(=O)CC(C)CC(=O)[O-])=CC=C1OC	REAL300004706800	0	56	0.0	-77.48	417.02	8.74	-68.74
CC[NH+](CC)CCOC1=CC(NC(=O)C2=NOC(C(=O)[O-])=C2)=CC=C1OC	REAL300004706801	0	50	0.0	-63.13	398.80	7.27	-55.86
CC[NH+](CC)CCOC1=CC(NC(=O)C2(C(=O)[O-])CCCC2)=CC=C1OC	REAL300004706802	0	57	0.0	-64.62	419.70	9.27	-55.35
CC[NH+](CC)CCOC1=CC(NC(=O)C2=C(C)OC(C(=O)[O-])=C2)=CC=C1OC	REAL300004706803	0	54	0.0	-66.30	420.49	8.86	-57.44
CC[NH+](CC)CCOC1=CC(NC(=O)C2=CC(C)=C(C(=O)[O-])O2)=CC=C1OC	REAL300004706804	0	54	0.0	-63.16	422.30	8.67	-54.49
CC[NH+](CC)CCOC1=CC(NC(=O)CN2C=C(C(=O)[O-])C=N2)=CC=C1OC	REAL300004706805	0	54	0.0	-86.16	428.22	8.15	-78.01
CC[NH+](CC)CCOC1=CC(NC(=O)CCSCC(=O)[O-])=CC=C1OC	REAL300004706806	0	54	0.0	-72.93	427.45	8.89	-64.04
CC[NH+](CC)CCOC1=CC(NC(=O)C2=CC=C(C(=O)[O-])C=N2)=CC=C1OC	REAL300004706807	0	53	0.0	-64.34	415.35	7.97	-56.37
CC[NH+](CC)CCOC1=CC(NC(=O)COCC(=O)[O-])=CC=C1OC	REAL300004706808	0	51	0.0	-81.16	396.55	7.47	-73.69
CC[NH+](CC)CCOC1=CC(NC(=O)C2=CC(C(=O)[O-])=NN2C)=CC=C1OC	REAL300004706809	0	54	0.0	-82.33	417.88	7.55	-74.78
CC[NH+](CC)CCOC1=CC(NC(=O)[C@H]2C[C@@H](C)[C@H](C(=O)[O-])O2)=CC=C1OC	REAL300004706810	0	58	0.0	-82.47	439.84	9.13	-73.34
CC[NH+](CC)CCOC1=CC(NC(=O)C(C)(C)CCC(=O)[O-])=CC=C1OC	REAL300004706811	0	59	0.0	-80.36	435.63	9.22	-71.14
CC[NH+](CC)CCOC1=CC(NC(=O)[C@H]2CC[C@@H](C(=O)[O-])C2)=CC=C1OC	REAL300004706812	0	57	0.0	-80.20	428.86	9.56	-70.64
CC[NH+](CC)CCOC1=CC(NC(=O)C2=CN=CC(C(=O)[O-])=C2)=CC=C1OC	REAL300004706813	0	53	0.0	-76.99	412.86	7.90	-69.09
CC[NH+](CC)CCOC1=CC(NC(=O)CN2C=CC(C(=O)[O-])=N2)=CC=C1OC	REAL300004706814	0	54	0.0	-98.80	423.69	7.87	-90.93
CC[NH+](CC)CCOC1=CC(NC(=O)[C@H]2CC[C@H]2C(=O)[O-])=CC=C1OC	REAL300004706815	0	54	0.0	-67.20	406.08	8.54	-58.66
CC[NH+](CC)CCOC1=CC(NC(=O)[C@H]2CC[C@H]2C(=O)[O-])=CC=C1OC	REAL300004706816	0	54	0.0	-67.20	406.08	8.54	-58.66
CC[NH+](CC)CCOC1=CC(NC(=O)[C@H]2C[C@H]2C(=O)[O-])=CC=C1OC	REAL300004706817	0	51	0.0	-72.15	392.09	8.13	-64.02
CC[NH+](CC)CCOC1=CC(NC(=O)C2=C(C)C=C(C(=O)[O-])O2)=CC=C1OC	REAL300004706818	0	54	0.0	-63.29	426.06	9.05	-54.24
CCC(C(=O)[O-])C(=O)NC1=CC=C(OC)C(OCC[NH+](CC)CC)=C1	REAL300004706819	0	53	0.0	-64.23	406.70	8.40	-55.83
CC[NH+](CC)CCOC1=CC(NC(=O)C(C(=O)[O-])C(C)C)=CC=C1OC	REAL300004706820	0	56	0.0	-64.26	422.77	8.98	-55.28
CC[NH+](CC)CCOC1=CC(NC(=O)[C@H]2CCCC[C@H]2C(=O)[O-])=CC=C1OC	REAL300004706821	0	60	0.0	-77.55	435.45	10.61	-66.94
CC[NH+](CC)CCOC1=CC(NC(=O)[C@@H]2C[C@H]2C(=O)[O-])=CC=C1OC	REAL300004706822	0	51	0.0	-69.78	398.99	8.52	-61.26
CC[NH+](CC)CCOC1=CC(NC(=O)C2CC3(CC3C(=O)[O-])C2)=CC=C1OC	REAL300004706823	0	58	0.0	-66.89	440.35	10.05	-56.84
CC[NH+](CC)CCOC1=CC(NC(=O)[C@H]2C[C@@H](C(=O)[O-])C2)=CC=C1OC	REAL300004706824	0	54	0.0	-79.40	409.40	8.70	-70.70
CC[NH+](CC)CCOC1=CC(NC(=O)[C@H]2C[C@]2(C(=O)[O-])C(C)C)=CC=C1OC	REAL300004706825	0	60	0.0	-89.25	445.77	10.73	-78.52
CC[NH+](CC)CCOC1=CC(NC(=O)C2CC(C)(C(=O)[O-])C2)=CC=C1OC	REAL300004706826	0	57	0.0	-67.77	426.78	9.12	-58.65
CC[NH+](CC)CCOC1=CC(NC(=O)C2=C(C(=O)[O-])SC=C2)=CC=C1OC	REAL300004706827	0	51	0.0	-84.78	405.03	9.56	-75.22
CC[NH+](CC)CCOC1=CC(NC(=O)C2=CC(C(=O)[O-])=NN2)=CC=C1OC	REAL300004706828	0	51	0.0	-77.50	401.82	6.11	-71.39
CC[NH+](CC)CCOC1=CC(NC(=O)C2=NNC(C(=O)[O-])=C2)=CC=C1OC	REAL300004706828	1	51	0.0	-65.20	402.77	6.06	-59.14
CCCC(C(=O)[O-])C(=O)NC1=CC=C(OC)C(OCC[NH+](CC)CC)=C1	REAL300004706829	0	56	0.0	-64.30	424.02	8.90	-55.40
CC[NH+](CC)CCOC1=CC(NC(=O)C2=CC=C(C(=O)[O-])N2C)=CC=C1OC	REAL300004706830	0	55	0.0	-67.10	418.67	9.10	-58.00
CC[NH+](CC)CCOC1=CC(NC(=O)C2(C(=O)[O-])CC=CC2)=CC=C1OC	REAL300004706831	0	55	0.0	-56.96	418.35	9.45	-47.51
CC[NH+](CC)CCOC1=CC(NC(=O)C2=NNC(C)=C2C(=O)[O-])=CC=C1OC	REAL300004706832	0	54	0.0	-80.99	415.50	7.54	-73.45
CC[NH+](CC)CCOC1=CC(NC(=O)CC2(CC(=O)[O-])CC2)=CC=C1OC	REAL300004706833	0	57	0.0	-64.59	433.56	9.66	-54.93
CC[NH+](CC)CCOC1=CC(NC(=O)C2=CSC(C(=O)[O-])=N2)=CC=C1OC	REAL300004706834	0	50	0.0	-60.73	407.62	6.84	-53.89
CC[NH+](CC)CCOC1=CC(NC(=O)C(OC)C(=O)[O-])=CC=C1OC	REAL300004706835	0	51	0.0	-60.72	396.97	7.60	-53.12
CC[NH+](CC)CCOC1=CC(NC(=O)[C@@]2(C)C[C@H]2C(=O)[O-])=CC=C1OC	REAL300004706836	0	54	0.0	-65.71	410.56	8.88	-56.83
CC[NH+](CC)CCOC1=CC(NC(=O)C23CC(C(=O)[O-])(C2)CO3)=CC=C1OC	REAL300004706837	0	56	0.0	-68.70	427.92	7.26	-61.44
CC[NH+](CC)CCOC1=CC(NC(=O)C(C)C(=O)[O-])=CC=C1OC	REAL300004706838	0	50	0.0	-76.47	382.48	8.48	-67.99
CC[NH+](CC)CCOC1=CC(NC(=O)C2(C(=O)[O-])CC2C)=CC=C1OC	REAL300004706839	0	54	0.0	-59.66	408.60	8.84	-50.82
CC[NH+](CC)CCOC1=CC(NC(=O)C2=C(C(=O)[O-])C=NN2C)=CC=C1OC	REAL300004706840	0	54	0.0	-83.09	412.03	8.33	-74.76
C=C1CCC1(C(=O)[O-])C(=O)NC1=CC=C(OC)C(OCC[NH+](CC)CC)=C1	REAL300004706841	0	55	0.0	-65.24	423.85	9.28	-55.96
CC[NH+](CC)CCOC1=CC(NC(=O)C2=CC(C(=O)[O-])=CS2)=CC=C1OC	REAL300004706842	0	51	0.0	-80.19	415.02	8.99	-71.20
CC[NH+](CC)CCOC1=CC(NC(=O)[C@@]2(C(C)C)C[C@H]2C(=O)[O-])=CC=C1OC	REAL300004706843	0	60	0.0	-73.26	449.72	9.82	-63.44
CC[NH+](CC)CCOC1=CC(NC(=O)[C@H]2[C@@H](C(=O)[O-])C2(C)C)=CC=C1OC	REAL300004706844	0	57	0.0	-67.28	428.15	9.53	-57.75
CC[N@@H+]1CCCC(CNC(=O)C2=CC=CC(OCC(=O)[O-])=C2)C1	REAL300004707007	0	47	0.0	-81.25	364.72	8.34	-72.91
CC[N@H+]1CCCC(CNC(=O)C2=CC=CC(OCC(=O)[O-])=C2)C1	REAL300004707007	1	47	0.0	-81.79	357.44	7.87	-73.92
CC[N@@H+]1CCCC(CNC(=O)C2=CC=CC=C2SC(C)C(=O)[O-])C1	REAL300004707008	0	50	0.0	-77.21	380.13	9.79	-67.42
CC[N@H+]1CCCC(CNC(=O)C2=CC=CC=C2SC(C)C(=O)[O-])C1	REAL300004707008	1	50	0.0	-76.22	379.49	9.78	-66.44
CCOC1=CC(C(=O)NCC2CCC[N@H+](CC)C2)=CC=C1OCC(=O)[O-]	REAL300004707009	0	54	0.0	-80.43	408.42	8.55	-71.88
CCOC1=CC(C(=O)NCC2CCC[N@@H+](CC)C2)=CC=C1OCC(=O)[O-]	REAL300004707009	1	54	0.0	-78.06	408.84	8.97	-69.09
CC[N@@H+]1CCCC(CNC(=O)CCC2=CC=C(C(=O)[O-])C=C2)C1	REAL300004707010	0	49	0.0	-78.40	379.70	9.55	-68.85
CC[N@H+]1CCCC(CNC(=O)CCC2=CC=C(C(=O)[O-])C=C2)C1	REAL300004707010	1	49	0.0	-78.42	379.73	9.55	-68.87
CC[N@@H+]1CCCC(CNC(=O)C=CC2=CC=C(C(=O)[O-])C=C2)C1	REAL300004707011	0	47	0.0	-78.27	368.17	9.25	-69.02
CC[N@H+]1CCCC(CNC(=O)C=CC2=CC=C(C(=O)[O-])C=C2)C1	REAL300004707011	1	47	0.0	-78.92	360.91	8.78	-70.14
CC[N@@H+]1CCCC(CNC(=O)CNS(=O)(=O)C2=CC=C(C(=O)[O-])C=C2)C1	REAL300004707012	0	51	0.0	-76.62	412.36	4.44	-72.18
CC[N@H+]1CCCC(CNC(=O)CNS(=O)(=O)C2=CC=C(C(=O)[O-])C=C2)C1	REAL300004707012	1	51	0.0	-77.21	405.08	3.98	-73.23
CC[N@@H+]1CCCC(CNC(=O)C2=CC(C(=O)[O-])=CC([N+](=O)[O-])=C2)C1	REAL300004707013	0	45	0.0	-72.49	354.93	8.68	-63.81
CC[N@H+]1CCCC(CNC(=O)C2=CC(C(=O)[O-])=CC([N+](=O)[O-])=C2)C1	REAL300004707013	1	45	0.0	-75.60	354.51	8.25	-67.35
CC[N@@H+]1CCCC(CNC(=O)C2=CC(C(=O)[O-])=CC([N+](=O)[O-])=C2)C1	REAL300004707014	0	45	0.0	-72.49	354.93	8.68	-63.81
CC[N@H+]1CCCC(CNC(=O)C2=CC(C(=O)[O-])=CC([N+](=O)[O-])=C2)C1	REAL300004707014	1	45	0.0	-75.60	354.51	8.25	-67.35
CC[N@@H+]1CCCC(CNC(=O)C2=CC=C(N3N=CC(C(=O)[O-])=C3C)C=C2)C1	REAL300004707015	0	53	0.0	-78.06	401.70	9.58	-68.48
CC[N@H+]1CCCC(CNC(=O)C2=CC=C(N3N=CC(C(=O)[O-])=C3C)C=C2)C1	REAL300004707015	1	53	0.0	-80.60	401.34	9.16	-71.44
CC[N@@H+]1CCCC(CNC(=O)C2=CC(C(=O)[O-])=NN2C2=CC=CC=C2)C1	REAL300004707016	0	50	0.0	-76.64	384.90	9.05	-67.59
CC[N@H+]1CCCC(CNC(=O)C2=CC(C(=O)[O-])=NN2C2=CC=CC=C2)C1	REAL300004707016	1	50	0.0	-76.44	385.00	9.02	-67.42
CC[N@@H+]1CCCC(CNC(=O)CCC2=CC=CC=C2C(=O)[O-])C1	REAL300004707017	0	49	0.0	-70.16	370.75	9.28	-60.88
CC[N@H+]1CCCC(CNC(=O)CCC2=CC=CC=C2C(=O)[O-])C1	REAL300004707017	1	49	0.0	-72.82	363.84	8.83	-63.99
CC[N@@H+]1CCCC(CNC(=O)C2=CC(C)=C(OCC(=O)[O-])C(C)=C2)C1	REAL300004707018	0	53	0.0	-74.81	401.86	9.85	-64.96
CC[N@H+]1CCCC(CNC(=O)C2=CC(C)=C(OCC(=O)[O-])C(C)=C2)C1	REAL300004707018	1	53	0.0	-77.41	401.45	9.42	-67.99
CC[N@@H+]1CCCC(CNC(=O)CC2=CC=CC(C(=O)[O-])=C2)C1	REAL300004707019	0	46	0.0	-82.92	358.31	8.73	-74.19
CC[N@H+]1CCCC(CNC(=O)CC2=CC=CC(C(=O)[O-])=C2)C1	REAL300004707019	1	46	0.0	-82.03	358.34	8.73	-73.30
CC[N@@H+]1CCCC(CNC(=O)C2=CC=C(C(=O)[O-])C=C2F)C1	REAL300004707020	0	43	0.0	-72.81	331.29	8.10	-64.71
CC[N@H+]1CCCC(CNC(=O)C2=CC=C(C(=O)[O-])C=C2F)C1	REAL300004707020	1	43	0.0	-72.80	331.27	8.10	-64.70
CC[N@@H+]1CCCC(CNC(=O)CC2=CC=C(C(=O)[O-])C=C2)C1	REAL300004707021	0	46	0.0	-84.57	358.30	8.74	-75.83
CC[N@H+]1CCCC(CNC(=O)CC2=CC=C(C(=O)[O-])C=C2)C1	REAL300004707021	1	46	0.0	-85.13	351.03	8.28	-76.85
CC[N@@H+]1CCCC(CNC(=O)C2=CC=C(C(=O)[O-])C(C)=N2)C1	REAL300004707022	0	45	0.0	-64.77	340.43	6.80	-57.97
CC[N@H+]1CCCC(CNC(=O)C2=CC=C(C(=O)[O-])C(C)=N2)C1	REAL300004707022	1	45	0.0	-64.74	340.41	6.81	-57.93
CC[N@@H+]1CCCC(CNC(=O)C2=CC(Br)=CC(C(=O)[O-])=C2)C1	REAL300004707023	0	43	0.0	-74.11	348.05	8.63	-65.48
CC[N@H+]1CCCC(CNC(=O)C2=CC(Br)=CC(C(=O)[O-])=C2)C1	REAL300004707023	1	43	0.0	-77.61	347.63	8.19	-69.42
CC[N@@H+]1CCCC(CNC(=O)C2=CC=CC(CC(=O)[O-])=C2)C1	REAL300004707024	0	46	0.0	-74.58	348.94	8.79	-65.79
CC[N@H+]1CCCC(CNC(=O)C2=CC=CC(CC(=O)[O-])=C2)C1	REAL300004707024	1	46	0.0	-77.75	355.83	8.83	-68.92
CC[N@@H+]1CCCC(CNC(=O)C2=CC=CC=C2C2=CC=CC=C2C(=O)[O-])C1	REAL300004707025	0	53	0.0	-68.93	392.70	11.42	-57.51
CC[N@H+]1CCCC(CNC(=O)C2=CC=CC=C2C2=CC=CC=C2C(=O)[O-])C1	REAL300004707025	1	53	0.0	-68.11	392.81	11.40	-56.71
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CC[N@H+]1CCCC(CNC(=O)C2=CN=CC(C(=O)[O-])=C2C)C1	REAL300004707054	1	45	0.0	-72.12	332.42	6.80	-65.32
CC[N@@H+]1CCCC(CNC(=O)C2=CC=C(C(=O)[O-])C=C2C)C1	REAL300004707055	0	46	0.0	-73.58	342.78	8.70	-64.88
CC[N@H+]1CCCC(CNC(=O)C2=CC=C(C(=O)[O-])C=C2C)C1	REAL300004707055	1	46	0.0	-73.57	342.75	8.71	-64.86
CC[N@@H+]1CCCC(CNC(=O)C2=CC=C(C(=O)[O-])C=C2Cl)C1	REAL300004707056	0	43	0.0	-71.64	339.25	8.53	-63.11
CC[N@H+]1CCCC(CNC(=O)C2=CC=C(C(=O)[O-])C=C2Cl)C1	REAL300004707056	1	43	0.0	-71.64	339.23	8.53	-63.11
CC[N@@H+]1CCCC(CNC(=O)C2CC3(CC(C(=O)[O-])C3)C2)C1	REAL300004707057	0	50	0.0	-74.03	367.71	8.89	-65.14
CC[N@H+]1CCCC(CNC(=O)C2CC3(CC(C(=O)[O-])C3)C2)C1	REAL300004707057	1	50	0.0	-74.01	367.73	8.89	-65.12
CC[N@@H+]1CCCC(CNC(=O)C2=CC(OC)=CC(C(=O)[O-])=N2)C1	REAL300004707058	0	46	0.0	-62.10	354.61	5.62	-56.48
CC[N@H+]1CCCC(CNC(=O)C2=CC(OC)=CC(C(=O)[O-])=N2)C1	REAL300004707058	1	46	0.0	-62.97	354.20	5.17	-57.80
CC[N@@H+]1CCCC(CNC(=O)C2=CC=C(CCC(=O)[O-])C=C2)C1	REAL300004707059	0	49	0.0	-73.81	377.23	9.64	-64.17
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CC[N@@H+]1CCCC(CNC(=O)C2CC3(C2)C(C(=O)[O-])C3(F)F)C1	REAL300004707060	0	47	0.0	-69.62	367.31	8.54	-61.08
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CC[N@@H+]1CCCC(CNC(=O)C2=C(C)SC(C(=O)[O-])=C2)C1	REAL300004707061	0	43	0.0	-65.34	344.08	7.91	-57.43
CC[N@H+]1CCCC(CNC(=O)C2=C(C)SC(C(=O)[O-])=C2)C1	REAL300004707061	1	43	0.0	-65.36	342.92	7.89	-57.47
CC[N@@H+]1CCCC(CNC(=O)C2=CC3=C(SC(C(=O)[O-])=C3)S2)C1	REAL300004707062	0	43	0.0	-73.83	356.58	8.61	-65.22
CC[N@H+]1CCCC(CNC(=O)C2=CC3=C(SC(C(=O)[O-])=C3)S2)C1	REAL300004707062	1	43	0.0	-73.78	356.56	8.61	-65.17
CC[N@@H+]1CCCC(CNC(=O)C2=CC(OC)=CC(C(=O)[O-])=C2Cl)C1	REAL300004707063	0	47	0.0	-74.41	364.48	7.71	-66.70
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CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CCC(=O)C1=CC=CC=C1	REAL300004712218	0	54	0.0	-52.60	414.96	11.80	-40.80
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CCC(=O)C1=CC=CC=C1	REAL300004712218	1	54	0.0	-54.62	411.62	12.43	-42.19
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC1=CC=CC=C1Cl	REAL300004712219	0	49	0.0	-45.47	387.22	11.57	-33.90
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC1=CC=CC=C1Cl	REAL300004712219	1	49	0.0	-49.96	383.16	12.18	-37.78
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)COC1=CC=C(C)C=C1	REAL300004712220	0	53	0.0	-53.98	393.46	10.74	-43.24
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)COC1=CC=C(C)C=C1	REAL300004712220	1	53	0.0	-48.91	401.37	12.28	-36.63
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC(F)=CC(F)=C1	REAL300004712221	0	46	0.0	-48.01	351.70	9.94	-38.07
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC(F)=CC(F)=C1	REAL300004712221	1	46	0.0	-53.44	358.96	10.20	-43.24
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC1=CC=CC=C1OC	REAL300004712222	0	53	0.0	-49.68	401.67	10.52	-39.16
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC1=CC=CC=C1OC	REAL300004712222	1	53	0.0	-49.91	397.27	11.11	-38.80
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CCC1=CC=C(OC)C(OC)=C1	REAL300004712223	0	60	0.0	-52.50	453.69	11.31	-41.19
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CCC1=CC=C(OC)C(OC)=C1	REAL300004712223	1	60	0.0	-53.56	450.14	11.80	-41.76
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CCC1=CC=CC=C1OC	REAL300004712224	0	56	0.0	-48.88	423.25	11.47	-37.41
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CCC1=CC=CC=C1OC	REAL300004712224	1	56	0.0	-47.89	419.70	11.96	-35.93
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC1=COC2=CC3=C(C=C12)CCC3	REAL300004712225	0	59	0.0	-49.13	444.30	13.46	-35.67
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC1=COC2=CC3=C(C=C12)CCC3	REAL300004712225	1	59	0.0	-51.61	443.42	14.07	-37.54
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC(Cl)=C(OC)C(OC)=C1	REAL300004712226	0	54	0.0	-59.91	423.36	9.51	-50.40
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC(Cl)=C(OC)C(OC)=C1	REAL300004712226	1	54	0.0	-56.34	418.06	9.20	-47.14
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)COC1=CC=C(F)C=C1	REAL300004712227	0	50	0.0	-53.58	378.47	10.13	-43.45
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)COC1=CC=C(F)C=C1	REAL300004712227	1	50	0.0	-48.85	386.38	11.67	-37.18
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC1=CC=CC=C1C	REAL300004712228	0	52	0.0	-52.82	379.89	10.64	-42.18
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC1=CC=CC=C1C	REAL300004712228	1	52	0.0	-47.28	386.12	12.28	-35.00
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=C(CC(C)C)C=C1	REAL300004712229	0	58	0.0	-46.57	427.28	12.78	-33.79
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=C(CC(C)C)C=C1	REAL300004712229	1	58	0.0	-54.24	421.66	12.14	-42.10
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CCC1=CC=CC=C1F	REAL300004712230	0	52	0.0	-49.97	400.39	12.15	-37.82
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CCC1=CC=CC=C1F	REAL300004712230	1	52	0.0	-46.25	396.84	12.64	-33.61
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC2=CC=CC=C2S1	REAL300004712231	0	49	0.0	-49.05	373.25	11.51	-37.54
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC2=CC=CC=C2S1	REAL300004712231	1	49	0.0	-49.17	377.50	11.70	-37.47
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC(C2=CC=CC=C2)=CS1	REAL300004712232	0	53	0.0	-53.29	405.27	11.74	-41.55
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC(C2=CC=CC=C2)=CS1	REAL300004712232	1	53	0.0	-46.56	404.85	12.92	-33.64
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC(F)=C(Cl)C=C1Cl	REAL300004712233	0	46	0.0	-49.89	380.50	11.50	-38.39
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC(F)=C(Cl)C=C1Cl	REAL300004712233	1	46	0.0	-43.93	369.03	10.78	-33.15
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=C(Cl)C=C1F	REAL300004712234	0	46	0.0	-49.20	357.59	9.66	-39.54
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=C(Cl)C=C1F	REAL300004712234	1	46	0.0	-50.33	366.12	11.27	-39.06
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=C(C)C(F)=C1	REAL300004712235	0	49	0.0	-53.90	370.23	10.33	-43.57
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=C(C)C(F)=C1	REAL300004712235	1	49	0.0	-54.66	371.81	11.32	-43.34
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1COC2=CC=CC=C2C1	REAL300004712236	0	54	0.0	-50.86	398.01	10.71	-40.15
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1COC2=CC=CC=C2C1	REAL300004712236	1	54	0.0	-51.80	384.70	11.02	-40.78
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=C(OC)N=C1	REAL300004712237	0	49	0.0	-56.84	367.31	6.04	-50.80
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=C(OC)N=C1	REAL300004712237	1	49	0.0	-56.34	366.69	6.02	-50.32
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)COC1=CC=C(C#N)C=C1OC	REAL300004712238	0	55	0.0	-51.23	432.31	11.24	-39.99
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)COC1=CC=C(C#N)C=C1OC	REAL300004712238	1	55	0.0	-50.63	428.93	11.78	-38.85
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC2=C(S1)N(C)N=C2C	REAL300004712239	0	52	0.0	-55.74	400.08	8.93	-46.81
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC2=C(S1)N(C)N=C2C	REAL300004712239	1	52	0.0	-55.31	400.79	8.78	-46.53
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=NN(C)C(=O)C2=CC=CC=C21	REAL300004712240	0	54	0.0	-58.74	408.43	10.01	-48.73
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=NN(C)C(=O)C2=CC=CC=C21	REAL300004712240	1	54	0.0	-59.05	400.75	9.61	-49.44
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=C(N2CCCC2=O)C=C1	REAL300004712241	0	57	0.0	-54.74	430.66	11.37	-43.37
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=C(N2CCCC2=O)C=C1	REAL300004712241	1	57	0.0	-63.78	414.80	11.59	-52.19
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=C(Br)O1	REAL300004712242	0	43	0.0	-55.23	355.95	9.10	-46.13
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=C(Br)O1	REAL300004712242	1	43	0.0	-49.72	348.06	9.95	-39.77
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=CC=C1C	REAL300004712243	0	49	0.0	-52.97	375.12	10.60	-42.37
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=CC=C1C	REAL300004712243	1	49	0.0	-48.06	365.15	11.27	-36.79
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC1=C(F)C=CC=C1Cl	REAL300004712244	0	49	0.0	-54.09	382.73	10.63	-43.46
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC1=C(F)C=CC=C1Cl	REAL300004712244	1	49	0.0	-47.56	381.95	12.05	-35.51
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=CC(Cl)=C1Cl	REAL300004712245	0	46	0.0	-49.04	361.30	10.03	-39.01
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=CC(Cl)=C1Cl	REAL300004712245	1	46	0.0	-50.21	376.80	11.75	-38.46
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC(Cl)=CC=C1Cl	REAL300004712246	0	46	0.0	-49.42	374.62	11.45	-37.97
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC(Cl)=CC=C1Cl	REAL300004712246	1	46	0.0	-47.00	362.68	11.39	-35.61
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=CC(OC)=C1OC	REAL300004712247	0	54	0.0	-52.91	396.05	9.36	-43.55
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=CC(OC)=C1OC	REAL300004712247	1	54	0.0	-51.38	406.23	10.16	-41.22
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC(OC)=CC(OC)=C1	REAL300004712248	0	54	0.0	-46.20	391.63	8.38	-37.82
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC(OC)=CC(OC)=C1	REAL300004712248	1	54	0.0	-56.07	405.18	8.67	-47.40
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=CC=C1Cl	REAL300004712249	0	46	0.0	-49.97	360.19	10.23	-39.74
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=CC=C1Cl	REAL300004712249	1	46	0.0	-50.18	359.44	11.12	-39.06
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=C(F)C=C1	REAL300004712250	0	46	0.0	-49.83	359.00	10.28	-39.55
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=C(F)C=C1	REAL300004712250	1	46	0.0	-54.35	346.94	9.52	-44.83
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=C(OC)C=C1	REAL300004712251	0	50	0.0	-50.18	382.00	9.52	-40.66
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=C(OC)C=C1	REAL300004712251	1	50	0.0	-56.51	377.76	9.05	-47.46
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=C(Cl)C=C1Cl	REAL300004712252	0	46	0.0	-49.33	365.78	10.11	-39.22
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=C(Cl)C=C1Cl	REAL300004712252	1	46	0.0	-49.56	374.74	11.68	-37.88
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1CCCCC1	REAL300004712253	0	52	0.0	-74.35	365.30	9.63	-64.72
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1CCCCC1	REAL300004712253	1	52	0.0	-77.14	359.87	9.48	-67.66
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=CC(OC(F)F)=C1	REAL300004712254	0	50	0.0	-57.35	382.98	9.15	-48.20
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=CC(OC(F)F)=C1	REAL300004712254	1	50	0.0	-54.24	378.70	8.93	-45.31
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC1=CC=C(OC)C=C1	REAL300004712255	0	53	0.0	-48.53	402.87	10.46	-38.07
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC1=CC=C(OC)C=C1	REAL300004712255	1	53	0.0	-48.64	396.93	10.99	-37.65
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)COC1=CC=C(Cl)C=C1	REAL300004712256	0	50	0.0	-53.01	388.79	10.58	-42.43
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)COC1=CC=C(Cl)C=C1	REAL300004712256	1	50	0.0	-48.33	396.70	12.12	-36.21
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C=CC1=CC=CC=C1OC	REAL300004712257	0	54	0.0	-54.23	409.56	10.44	-43.79
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C=CC1=CC=CC=C1OC	REAL300004712257	1	54	0.0	-53.72	409.92	10.74	-42.98
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)COC1=CC=CC=C1C	REAL300004712258	0	53	0.0	-48.04	402.35	11.80	-36.24
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)COC1=CC=CC=C1C	REAL300004712258	1	53	0.0	-54.50	393.94	10.99	-43.51
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)COC1=CC=CC=C1Cl	REAL300004712259	0	50	0.0	-48.23	398.31	11.62	-36.61
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)COC1=CC=CC=C1Cl	REAL300004712259	1	50	0.0	-47.32	394.92	12.16	-35.16
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)COC1=CC(C)=CC(C)=C1	REAL300004712260	0	56	0.0	-48.14	427.31	12.43	-35.71
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)COC1=CC(C)=CC(C)=C1	REAL300004712260	1	56	0.0	-54.64	416.68	11.61	-43.03
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)COC1=CC(C)=CC=C1Cl	REAL300004712261	0	53	0.0	-48.06	419.72	12.29	-35.77
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)COC1=CC(C)=CC=C1Cl	REAL300004712261	1	53	0.0	-49.24	417.42	12.82	-36.42
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)COC1=CC=C2CCCC2=C1	REAL300004712262	0	57	0.0	-48.48	427.81	13.00	-35.48
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)COC1=CC=C2CCCC2=C1	REAL300004712262	1	57	0.0	-54.74	419.40	12.19	-42.55
CCCOC1=CC=C(OCC(=O)N(CCC(=O)[O-])CC2CCC[N@@H+]2CC)C=C1	REAL300004712263	0	60	0.0	-49.06	452.82	12.61	-36.45
CCCOC1=CC=C(OCC(=O)N(CCC(=O)[O-])CC2CCC[N@H+]2CC)C=C1	REAL300004712263	1	60	0.0	-53.89	444.91	11.07	-42.82
CCOC1=CC=C(OCC(=O)N(CCC(=O)[O-])CC2CCC[N@@H+]2CC)C=C1	REAL300004712264	0	57	0.0	-49.27	431.32	11.81	-37.46
CCOC1=CC=C(OCC(=O)N(CCC(=O)[O-])CC2CCC[N@H+]2CC)C=C1	REAL300004712264	1	57	0.0	-54.15	423.41	10.27	-43.88
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C(C)OC1=CC=C(C)C=C1	REAL300004712265	0	56	0.0	-55.72	420.55	12.00	-43.72
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C(C)OC1=CC=C(C)C=C1	REAL300004712265	1	56	0.0	-53.75	414.90	11.48	-42.27
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CCC1=CC=CC=C1Cl	REAL300004712266	0	52	0.0	-48.85	408.70	12.52	-36.33
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CCC1=CC=CC=C1Cl	REAL300004712266	1	52	0.0	-46.21	405.15	13.01	-33.20
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C(C)OC1=CC=C(F)C=C1	REAL300004712267	0	53	0.0	-54.99	405.55	11.40	-43.59
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C(C)OC1=CC=C(F)C=C1	REAL300004712267	1	53	0.0	-53.22	399.90	10.87	-42.35
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C=CC1=CC=C(F)C(Cl)=C1	REAL300004712268	0	50	0.0	-52.74	402.39	11.71	-41.03
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C=CC1=CC=C(F)C(Cl)=C1	REAL300004712268	1	50	0.0	-50.82	403.49	12.93	-37.89
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=C(C)N=NS1	REAL300004712269	0	44	0.0	-54.97	345.81	6.81	-48.16
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=C(C)N=NS1	REAL300004712269	1	44	0.0	-56.53	335.94	6.54	-49.99
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=NOC(C2CC2)=C1	REAL300004712270	0	49	0.0	-51.39	373.74	10.87	-40.52
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=NOC(C2CC2)=C1	REAL300004712270	1	49	0.0	-52.68	374.56	11.17	-41.51
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C(C)OCC(C)C	REAL300004712271	0	55	0.0	-52.90	403.31	10.17	-42.73
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C(C)OCC(C)C	REAL300004712271	1	55	0.0	-76.39	399.49	9.60	-66.79
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CCC1=CC=C(F)C=C1	REAL300004712272	0	52	0.0	-48.34	401.17	12.04	-36.30
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CCC1=CC=C(F)C=C1	REAL300004712272	1	52	0.0	-49.82	397.80	12.67	-37.15
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1CCCN(C(=O)C(C)(C)C)C1	REAL300004712273	0	65	0.0	-45.97	444.71	10.43	-35.54
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1CCCN(C(=O)C(C)(C)C)C1	REAL300004712273	1	65	0.0	-47.21	447.38	11.12	-36.09
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC(=O)N(C)C=C1	REAL300004712274	0	49	0.0	-55.83	367.10	8.44	-47.39
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC(=O)N(C)C=C1	REAL300004712274	1	49	0.0	-49.99	371.09	9.45	-40.54
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CCC1=NC=C(C2=CC=CC=C2)O1	REAL300004712275	0	58	0.0	-51.97	450.13	10.60	-41.37
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CCC1=NC=C(C2=CC=CC=C2)O1	REAL300004712275	1	58	0.0	-51.75	446.58	11.08	-40.67
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=NOC(C2=CC=CC=C2)C1	REAL300004712276	0	54	0.0	-62.94	411.29	10.64	-52.30
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=NOC(C2=CC=CC=C2)C1	REAL300004712276	1	54	0.0	-57.44	410.75	11.79	-45.65
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C(C)N1C=CC=N1	REAL300004712277	0	49	0.0	-58.02	365.15	8.19	-49.83
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C(C)N1C=CC=N1	REAL300004712277	1	49	0.0	-53.59	364.49	9.20	-44.39
CCOC1=CC=C(C(=O)N(CCC(=O)[O-])CC2CCC[N@@H+]2CC)C=N1	REAL300004712278	0	52	0.0	-56.27	388.54	6.95	-49.32
CCOC1=CC=C(C(=O)N(CCC(=O)[O-])CC2CCC[N@H+]2CC)C=N1	REAL300004712278	1	52	0.0	-56.75	389.19	6.96	-49.79
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=CC2=C1OCCO2	REAL300004712279	0	52	0.0	-53.58	378.52	9.23	-44.35
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=CC2=C1OCCO2	REAL300004712279	1	52	0.0	-59.32	391.97	9.21	-50.11
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=C(OC(C)C)N=C1	REAL300004712280	0	55	0.0	-56.47	409.32	7.88	-48.59
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=C(OC(C)C)N=C1	REAL300004712280	1	55	0.0	-55.96	408.68	7.85	-48.11
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC1=CN2C=CC=CC2=N1	REAL300004712281	0	52	0.0	-53.29	399.65	11.92	-41.37
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC1=CN2C=CC=CC2=N1	REAL300004712281	1	52	0.0	-56.21	398.59	12.35	-43.86
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=C(C)OC2=CC=C(OC)C=C21	REAL300004712282	0	56	0.0	-58.79	426.98	10.12	-48.67
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=C(C)OC2=CC=C(OC)C=C21	REAL300004712282	1	56	0.0	-51.24	423.29	11.10	-40.14
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=NN1C	REAL300004712283	0	46	0.0	-54.28	345.48	7.56	-46.72
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=NN1C	REAL300004712283	1	46	0.0	-49.51	335.45	8.38	-41.13
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CSC(C2=CN(C)N=C2)=N1	REAL300004712284	0	52	0.0	-53.55	408.95	10.07	-43.48
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CSC(C2=CN(C)N=C2)=N1	REAL300004712284	1	52	0.0	-57.15	406.87	10.34	-46.81
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=C(C)N=C(C(C)C)S1	REAL300004712285	0	54	0.0	-51.55	413.53	9.37	-42.18
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=C(C)N=C(C(C)C)S1	REAL300004712285	1	54	0.0	-45.89	405.08	10.29	-35.60
CCCC1=NC(C)=C(C(=O)N(CCC(=O)[O-])CC2CCC[N@@H+]2CC)S1	REAL300004712286	0	54	0.0	-45.88	405.80	10.47	-35.41
CCCC1=NC(C)=C(C(=O)N(CCC(=O)[O-])CC2CCC[N@H+]2CC)S1	REAL300004712286	1	54	0.0	-51.38	414.25	9.54	-41.84
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC1=CSC(C)=N1	REAL300004712287	0	48	0.0	-48.15	378.98	9.18	-38.97
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC1=CSC(C)=N1	REAL300004712287	1	48	0.0	-46.16	374.27	9.76	-36.40
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC(C)=NO1	REAL300004712288	0	45	0.0	-59.81	350.90	8.12	-51.69
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC(C)=NO1	REAL300004712288	1	45	0.0	-50.93	336.65	8.10	-42.83
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC1=CC=C(C)N=C1	REAL300004712289	0	51	0.0	-48.32	389.81	9.98	-38.34
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC1=CC=C(C)N=C1	REAL300004712289	1	51	0.0	-54.16	381.37	9.26	-44.90
CCC1=C(C(=O)N(CCC(=O)[O-])CC2CCC[N@H+]2CC)NC(C)=C1C(C)=O	REAL300004712290	0	58	0.0	-52.79	438.29	11.09	-41.70
CCC1=C(C(=O)N(CCC(=O)[O-])CC2CCC[N@@H+]2CC)NC(C)=C1C(C)=O	REAL300004712290	1	58	0.0	-49.50	428.88	11.62	-37.88
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CCC1=NC=CS1	REAL300004712291	0	48	0.0	-49.74	379.73	9.23	-40.51
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CCC1=NC=CS1	REAL300004712291	1	48	0.0	-47.59	376.18	9.72	-37.87
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CN=C(OC(C)C)C(Cl)=C1	REAL300004712292	0	55	0.0	-54.48	425.30	8.43	-46.05
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CN=C(OC(C)C)C(Cl)=C1	REAL300004712292	1	55	0.0	-54.15	424.75	8.41	-45.74
CCC1=NC(CC(=O)N(CCC(=O)[O-])CC2CCC[N@H+]2CC)=CS1	REAL300004712293	0	51	0.0	-48.09	400.48	9.93	-38.16
CCC1=NC(CC(=O)N(CCC(=O)[O-])CC2CCC[N@@H+]2CC)=CS1	REAL300004712293	1	51	0.0	-45.88	395.70	10.53	-35.35
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CCN1C=C(C)C=N1	REAL300004712294	0	52	0.0	-56.43	395.25	9.31	-47.12
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CCN1C=C(C)C=N1	REAL300004712294	1	52	0.0	-54.32	394.31	10.44	-43.88
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CN=C(C(C)(C)C)S1	REAL300004712295	0	54	0.0	-56.24	415.44	9.46	-46.78
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CN=C(C(C)(C)C)S1	REAL300004712295	1	54	0.0	-56.87	406.91	9.05	-47.82
CCOC1=CC=C(Cl)C(C(=O)N(CCC(=O)[O-])CC2CCC[N@@H+]2CC)=N1	REAL300004712296	0	52	0.0	-48.50	414.97	9.40	-39.10
CCOC1=CC=C(Cl)C(C(=O)N(CCC(=O)[O-])CC2CCC[N@H+]2CC)=N1	REAL300004712296	1	52	0.0	-54.10	423.74	8.47	-45.63
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CSC(COC)=N1	REAL300004712297	0	49	0.0	-48.98	384.23	8.37	-40.61
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CSC(COC)=N1	REAL300004712297	1	49	0.0	-58.85	384.50	7.54	-51.31
CCN(CC)C1=CC=C(C(=O)N(CCC(=O)[O-])CC2CCC[N@@H+]2CC)C=N1	REAL300004712298	0	59	0.0	-57.49	431.67	11.01	-46.48
CCN(CC)C1=CC=C(C(=O)N(CCC(=O)[O-])CC2CCC[N@H+]2CC)C=N1	REAL300004712298	1	59	0.0	-68.44	422.57	10.51	-57.93
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC1=C(C)N(C(F)F)N=C1C	REAL300004712299	0	55	0.0	-52.92	425.48	10.04	-42.88
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC1=C(C)N(C(F)F)N=C1C	REAL300004712299	1	55	0.0	-55.06	423.31	9.42	-45.64
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C(=O)C1=C(C)N(C)N=C1C	REAL300004712300	0	54	0.0	-63.22	413.14	8.79	-54.43
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C(=O)C1=C(C)N(C)N=C1C	REAL300004712300	1	54	0.0	-54.42	406.26	9.68	-44.74
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CN1C=CC=N1	REAL300004712301	0	46	0.0	-47.95	353.56	8.54	-39.41
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CN1C=CC=N1	REAL300004712301	1	46	0.0	-46.31	349.16	9.21	-37.10
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC2=CC=C(F)C=C2N=C1C	REAL300004712302	0	54	0.0	-59.56	414.01	10.72	-48.84
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC2=CC=C(F)C=C2N=C1C	REAL300004712302	1	54	0.0	-54.93	408.55	11.67	-43.26
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC1=C(C)N(C)N=C1C	REAL300004712303	0	55	0.0	-51.87	412.85	9.99	-41.88
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC1=C(C)N(C)N=C1C	REAL300004712303	1	55	0.0	-57.18	410.40	9.26	-47.92
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=C(CN2C=NC=N2)C=C1	REAL300004712304	0	55	0.0	-52.81	431.13	13.31	-39.50
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=C(CN2C=NC=N2)C=C1	REAL300004712304	1	55	0.0	-56.68	418.09	12.46	-44.22
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C=CC1=CC=CC2=CC=CN=C12	REAL300004712305	0	55	0.0	-56.94	417.24	11.60	-45.34
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C=CC1=CC=CC2=CC=CN=C12	REAL300004712305	1	55	0.0	-48.96	421.72	12.91	-36.05
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=C2C(C)=NN(C)C2=NC(C)=C1	REAL300004712306	0	57	0.0	-61.19	437.97	10.25	-50.94
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=C2C(C)=NN(C)C2=NC(C)=C1	REAL300004712306	1	57	0.0	-57.08	424.06	10.84	-46.24
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=C(N2C=CC=N2)N=C1	REAL300004712307	0	52	0.0	-58.55	395.81	9.81	-48.74
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=C(N2C=CC=N2)N=C1	REAL300004712307	1	52	0.0	-58.17	395.18	9.78	-48.39
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=C(C)N=CS1	REAL300004712308	0	45	0.0	-51.24	349.37	7.31	-43.93
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=C(C)N=CS1	REAL300004712308	1	45	0.0	-60.86	341.89	7.96	-52.90
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CSC(C2=CC=CO2)=N1	REAL300004712309	0	49	0.0	-60.68	398.62	10.04	-50.64
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CSC(C2=CC=CO2)=N1	REAL300004712309	1	49	0.0	-61.24	390.93	9.64	-51.60
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=C(C(F)(F)F)N=C1C	REAL300004712310	0	51	0.0	-56.50	409.02	9.81	-46.69
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=C(C(F)(F)F)N=C1C	REAL300004712310	1	51	0.0	-56.90	401.96	9.49	-47.41
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC(C)=NN1C	REAL300004712311	0	49	0.0	-49.36	358.25	8.60	-40.76
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC(C)=NN1C	REAL300004712311	1	49	0.0	-55.08	359.43	7.76	-47.32
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1CC(=O)N(C2=CC=CC=C2)C1	REAL300004712312	0	57	0.0	-47.90	422.72	11.21	-36.69
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1CC(=O)N(C2=CC=CC=C2)C1	REAL300004712312	1	57	0.0	-60.39	417.05	11.73	-48.66
CCC(=O)N1CCCC(C(=O)N(CCC(=O)[O-])CC2CCC[N@H+]2CC)C1	REAL300004712313	0	59	0.0	-54.05	418.40	9.87	-44.18
CCC(=O)N1CCCC(C(=O)N(CCC(=O)[O-])CC2CCC[N@@H+]2CC)C1	REAL300004712313	1	59	0.0	-57.94	411.54	10.23	-47.71
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1CCCN(C(=O)C2CC2)C1	REAL300004712314	0	60	0.0	-48.06	438.14	10.87	-37.19
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1CCCN(C(=O)C2CC2)C1	REAL300004712314	1	60	0.0	-58.19	421.36	10.99	-47.20
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CN(C)C(=O)C1=CC=CS1	REAL300004712315	0	53	0.0	-57.78	416.24	9.86	-47.92
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CN(C)C(=O)C1=CC=CS1	REAL300004712315	1	53	0.0	-48.05	410.71	10.32	-37.73
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1CC(=O)N(CC(C)C)C1	REAL300004712316	0	59	0.0	-51.34	431.65	10.29	-41.05
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1CC(=O)N(CC(C)C)C1	REAL300004712316	1	59	0.0	-58.36	428.29	10.87	-47.49
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CSCC1=CC=CN=C1	REAL300004712317	0	52	0.0	-48.68	412.59	10.78	-37.90
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CSCC1=CC=CN=C1	REAL300004712317	1	52	0.0	-54.71	409.17	10.13	-44.58
CCC(=O)NC1=CC=CC(C(=O)N(CCC(=O)[O-])CC2CCC[N@H+]2CC)=C1	REAL300004712318	0	56	0.0	-58.61	420.66	9.26	-49.35
CCC(=O)NC1=CC=CC(C(=O)N(CCC(=O)[O-])CC2CCC[N@@H+]2CC)=C1	REAL300004712318	1	56	0.0	-46.76	415.22	10.33	-36.43
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=NC=C1	REAL300004712319	0	45	0.0	-47.82	338.47	8.30	-39.52
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=NC=C1	REAL300004712319	1	45	0.0	-48.69	335.13	8.87	-39.82
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=CN=C1	REAL300004712320	0	45	0.0	-57.61	329.89	7.22	-50.39
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=CN=C1	REAL300004712320	1	45	0.0	-57.26	334.74	7.51	-49.75
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC(C)=NC2=CC=CC=C21	REAL300004712321	0	54	0.0	-59.38	408.60	10.61	-48.77
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC(C)=NC2=CC=CC=C21	REAL300004712321	1	54	0.0	-55.37	404.85	11.56	-43.81
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CN1C=NC2=CC=CC=C2C1=O	REAL300004712322	0	54	0.0	-58.55	416.63	11.13	-47.42
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CN1C=NC2=CC=CC=C2C1=O	REAL300004712322	1	54	0.0	-48.14	408.38	12.23	-35.91
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1CC(=O)N(CC2=CC=CO2)C1	REAL300004712323	0	57	0.0	-61.84	435.29	10.16	-51.68
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1CC(=O)N(CC2=CC=CO2)C1	REAL300004712323	1	57	0.0	-60.23	428.75	10.42	-49.81
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CN1CCCCCC1=O	REAL300004712324	0	56	0.0	-47.06	410.03	10.20	-36.86
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CN1CCCCCC1=O	REAL300004712324	1	56	0.0	-45.12	399.46	10.82	-34.30
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CN1C(=O)COC2=CC=CC=C21	REAL300004712325	0	55	0.0	-56.69	419.98	9.84	-46.85
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CN1C(=O)COC2=CC=CC=C21	REAL300004712325	1	55	0.0	-58.75	411.41	9.17	-49.58
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CN1CSCC1=O	REAL300004712326	0	48	0.0	-54.76	377.66	8.50	-46.26
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CN1CSCC1=O	REAL300004712326	1	48	0.0	-55.72	375.34	9.01	-46.71
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1CCN(C(C)=O)CC1	REAL300004712327	0	56	0.0	-53.70	409.70	9.44	-44.26
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1CCN(C(C)=O)CC1	REAL300004712327	1	56	0.0	-53.90	392.44	9.55	-44.35
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CN2C(=N1)C=CC=C2C	REAL300004712328	0	52	0.0	-53.66	391.73	12.52	-41.14
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CN2C(=N1)C=CC=C2C	REAL300004712328	1	52	0.0	-55.85	393.02	12.88	-42.97
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1CC(=O)N(C2CCCC2)C1	REAL300004712329	0	60	0.0	-56.01	435.08	10.83	-45.18
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1CC(=O)N(C2CCCC2)C1	REAL300004712329	1	60	0.0	-46.77	421.62	10.98	-35.79
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1CC(=O)N(C2CC2)C1	REAL300004712330	0	54	0.0	-57.36	399.37	9.64	-47.72
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1CC(=O)N(C2CC2)C1	REAL300004712330	1	54	0.0	-55.94	393.41	9.94	-46.00
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CN2C=CC(C)=CC2=N1	REAL300004712331	0	52	0.0	-54.25	393.26	12.70	-41.55
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CN2C=CC(C)=CC2=N1	REAL300004712331	1	52	0.0	-64.02	393.48	11.86	-52.16
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CCNC(=O)OC(C)(C)C	REAL300004712332	0	59	0.0	-49.68	439.86	7.92	-41.76
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CCNC(=O)OC(C)(C)C	REAL300004712332	1	59	0.0	-49.56	436.50	8.55	-41.01
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=CC=C1OC	REAL300004712333	0	50	0.0	-52.70	374.78	10.18	-42.52
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=CC=C1OC	REAL300004712333	1	50	0.0	-47.38	362.79	10.93	-36.45
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC1=CNC2=CC=CC=C12	REAL300004712334	0	53	0.0	-47.44	402.48	11.26	-36.18
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC1=CNC2=CC=CC=C12	REAL300004712334	1	53	0.0	-52.12	401.90	11.86	-40.26
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CN2C=CC=CC2=N1	REAL300004712335	0	49	0.0	-53.94	371.83	12.04	-41.90
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CN2C=CC=CC2=N1	REAL300004712335	1	49	0.0	-63.42	372.22	11.20	-52.22
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=NN(C)C(=O)C=C1	REAL300004712336	0	48	0.0	-56.96	362.96	7.32	-49.64
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=NN(C)C(=O)C=C1	REAL300004712336	1	48	0.0	-50.12	363.13	8.54	-41.58
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=C(COC)C2=CC=CC=C2O1	REAL300004712337	0	56	0.0	-59.80	425.52	10.16	-49.64
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=C(COC)C2=CC=CC=C2O1	REAL300004712337	1	56	0.0	-51.10	418.42	10.53	-40.57
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC(S(C)(=O)=O)=CC=C1C	REAL300004712338	0	55	0.0	-51.78	424.20	8.56	-43.22
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC(S(C)(=O)=O)=CC=C1C	REAL300004712338	1	55	0.0	-55.90	424.65	7.58	-48.32
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC(F)=CC=C1F	REAL300004712339	0	46	0.0	-50.66	355.57	10.58	-40.08
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC(F)=CC=C1F	REAL300004712339	1	46	0.0	-49.20	346.88	10.58	-38.62
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC1=NOC2=CC=CC=C21	REAL300004712340	0	51	0.0	-57.32	396.72	10.48	-46.84
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC1=NOC2=CC=CC=C21	REAL300004712340	1	51	0.0	-48.84	393.34	11.12	-37.72
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=NN(C)C(=O)CC1	REAL300004712341	0	50	0.0	-59.44	374.21	7.48	-51.96
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=NN(C)C(=O)CC1	REAL300004712341	1	50	0.0	-54.35	373.58	8.72	-45.63
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=C2C(C)=NOC2=NC(C)=C1	REAL300004712342	0	53	0.0	-60.93	399.44	8.00	-52.93
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=C2C(C)=NOC2=NC(C)=C1	REAL300004712342	1	53	0.0	-62.01	400.00	8.22	-53.79
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CN=C2C(=C1)C=NN2C(C)C	REAL300004712343	0	57	0.0	-60.30	427.15	10.03	-50.27
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CN=C2C(=C1)C=NN2C(C)C	REAL300004712343	1	57	0.0	-59.72	426.57	9.99	-49.73
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC1=CC=C2OCCC2=C1	REAL300004712344	0	54	0.0	-49.33	409.26	11.01	-38.32
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC1=CC=C2OCCC2=C1	REAL300004712344	1	54	0.0	-49.40	403.35	11.55	-37.85
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1CC(=O)NC2=CC=CC=C21	REAL300004712345	0	54	0.0	-54.34	403.46	8.74	-45.60
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1CC(=O)NC2=CC=CC=C21	REAL300004712345	1	54	0.0	-81.12	400.93	8.38	-72.74
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=C2N=CC=CN2N=C1	REAL300004712346	0	48	0.0	-62.68	364.09	8.32	-54.36
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=C2N=CC=CN2N=C1	REAL300004712346	1	48	0.0	-56.72	371.32	9.85	-46.87
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=C2NC=CC2=C1	REAL300004712347	0	50	0.0	-55.09	371.19	9.43	-45.66
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=C2NC=CC2=C1	REAL300004712347	1	50	0.0	-54.31	369.54	10.56	-43.75
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=C(C)NC1=O	REAL300004712348	0	49	0.0	-62.24	366.27	6.74	-55.50
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=C(C)NC1=O	REAL300004712348	1	49	0.0	-64.65	371.17	7.86	-56.79
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=C2C=CNC2=C1	REAL300004712349	0	50	0.0	-54.35	365.33	9.15	-45.20
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=C2C=CNC2=C1	REAL300004712349	1	50	0.0	-56.45	370.67	9.37	-47.08
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=C2C(=C1)N=NN2C	REAL300004712350	0	51	0.0	-53.25	383.77	7.85	-45.40
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=C2C(=C1)N=NN2C	REAL300004712350	1	51	0.0	-61.28	393.50	8.14	-53.14
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CN(C)C(=O)C=C1	REAL300004712351	0	49	0.0	-62.73	364.90	8.19	-54.54
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CN(C)C(=O)C=C1	REAL300004712351	1	49	0.0	-65.63	376.40	8.62	-57.01
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC(=O)N(C)C2=CC=CC=C12	REAL300004712352	0	55	0.0	-62.17	413.90	10.24	-51.93
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC(=O)N(C)C2=CC=CC=C12	REAL300004712352	1	55	0.0	-53.18	411.38	11.48	-41.70
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=CC(CC#N)=C1	REAL300004712353	0	50	0.0	-58.81	382.22	10.56	-48.25
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=CC(CC#N)=C1	REAL300004712353	1	50	0.0	-57.72	381.73	10.52	-47.20
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=CC2=C1OCO2	REAL300004712354	0	49	0.0	-53.11	366.43	8.14	-44.97
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=CC2=C1OCO2	REAL300004712354	1	49	0.0	-49.11	371.40	9.31	-39.80
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C(C)OC1=CC=CC(C#N)=C1	REAL300004712355	0	54	0.0	-53.92	420.80	11.70	-42.22
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C(C)OC1=CC=CC(C#N)=C1	REAL300004712355	1	54	0.0	-87.59	410.65	10.94	-76.65
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CN=C2SN=C(C)C2=C1	REAL300004712356	0	50	0.0	-54.65	399.52	9.01	-45.64
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CN=C2SN=C(C)C2=C1	REAL300004712356	1	50	0.0	-61.00	386.62	8.09	-52.91
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=C(C(N)=O)C=N1	REAL300004712357	0	49	0.0	-55.77	373.37	5.90	-49.87
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=C(C(N)=O)C=N1	REAL300004712357	1	49	0.0	-46.25	367.27	6.29	-39.96
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CN2C(C)=NN=C2C=C1	REAL300004712358	0	51	0.0	-61.84	381.96	10.39	-51.45
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CN2C(C)=NN=C2C=C1	REAL300004712358	1	51	0.0	-58.14	382.30	11.70	-46.44
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=C(C(N)=O)S1	REAL300004712359	0	47	0.0	-51.89	374.97	5.36	-46.53
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=C(C(N)=O)S1	REAL300004712359	1	47	0.0	-47.40	368.22	6.21	-41.19
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=CC2=C1OC(C)C(=O)N2	REAL300004712360	0	55	0.0	-54.91	413.39	8.58	-46.33
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=CC2=C1OC(C)C(=O)N2	REAL300004712360	1	55	0.0	-43.86	402.67	8.66	-35.20
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CN=C(C2CC2)S1	REAL300004712361	0	49	0.0	-56.35	386.54	9.31	-47.04
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CN=C(C2CC2)S1	REAL300004712361	1	49	0.0	-52.95	382.96	10.12	-42.83
CCN1N=C(C(=O)N(CCC(=O)[O-])CC2CCC[N@@H+]2CC)C=CC1=O	REAL300004712362	0	51	0.0	-49.81	384.94	9.45	-40.36
CCN1N=C(C(=O)N(CCC(=O)[O-])CC2CCC[N@H+]2CC)C=CC1=O	REAL300004712362	1	51	0.0	-55.37	390.01	8.65	-46.72
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=NC(C2CC2)=N1	REAL300004712363	0	51	0.0	-58.05	385.22	10.44	-47.61
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=NC(C2CC2)=N1	REAL300004712363	1	51	0.0	-52.20	384.62	11.66	-40.54
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=C(C)ON=C1C	REAL300004712364	0	48	0.0	-59.58	366.13	8.65	-50.93
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=C(C)ON=C1C	REAL300004712364	1	48	0.0	-59.45	366.94	8.48	-50.97
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC2=NNN=C2C=C1	REAL300004712365	0	48	0.0	-54.50	359.21	6.57	-47.93
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC2=NNN=C2C=C1	REAL300004712365	1	48	0.0	-54.03	359.30	6.60	-47.43
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=C(C)N1C	REAL300004712366	0	50	0.0	-57.43	360.60	9.27	-48.16
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=C(C)N1C	REAL300004712366	1	50	0.0	-48.95	361.33	10.38	-38.57
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CN(C2=CC=CC=C2)N=N1	REAL300004712367	0	52	0.0	-65.73	397.60	9.84	-55.89
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CN(C2=CC=CC=C2)N=N1	REAL300004712367	1	52	0.0	-56.14	392.99	10.37	-45.77
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=C(OC)C=C1OC	REAL300004712368	0	54	0.0	-53.15	390.58	8.76	-44.39
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=C(OC)C=C1OC	REAL300004712368	1	54	0.0	-52.79	396.63	9.08	-43.71
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C=CC1=CC=C(OC)C=C1OC	REAL300004712369	0	58	0.0	-53.95	437.96	9.72	-44.23
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C=CC1=CC=C(OC)C=C1OC	REAL300004712369	1	58	0.0	-53.39	438.59	10.03	-43.36
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CCC1=NC2=CC=CC=C2S1	REAL300004712370	0	54	0.0	-52.44	426.61	11.54	-40.90
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CCC1=NC2=CC=CC=C2S1	REAL300004712370	1	54	0.0	-50.25	423.06	12.03	-38.22
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=C(C)C(C(C)=O)=C(C)N1	REAL300004712371	0	55	0.0	-52.73	418.40	10.39	-42.34
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=C(C)C(C(C)=O)=C(C)N1	REAL300004712371	1	55	0.0	-45.68	410.16	11.31	-34.37
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=C2SCC(=O)NC2=C1	REAL300004712372	0	52	0.0	-56.81	406.01	8.70	-48.11
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=C2SCC(=O)NC2=C1	REAL300004712372	1	52	0.0	-51.62	405.05	9.64	-41.98
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC(OC)=C(C)C(OC)=C1	REAL300004712373	0	57	0.0	-44.98	417.60	9.39	-35.59
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC(OC)=C(C)C(OC)=C1	REAL300004712373	1	57	0.0	-51.85	425.29	10.05	-41.80
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)COC1=CC=CC(C(C)=O)=C1	REAL300004712374	0	55	0.0	-52.87	423.52	11.50	-41.37
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)COC1=CC=CC(C(C)=O)=C1	REAL300004712374	1	55	0.0	-58.21	416.64	10.77	-47.44
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CN1C=CC(C(F)(F)F)=N1	REAL300004712375	0	49	0.0	-52.01	394.93	9.66	-42.35
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CN1C=CC(C(F)(F)F)=N1	REAL300004712375	1	49	0.0	-54.86	394.03	10.10	-44.76
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C=CC1=CC=C2OCCOC2=C1	REAL300004712376	0	56	0.0	-55.57	425.68	10.23	-45.34
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C=CC1=CC=C2OCCOC2=C1	REAL300004712376	1	56	0.0	-49.37	425.39	11.52	-37.85
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=NOC(C)=C1	REAL300004712377	0	45	0.0	-59.29	343.58	8.36	-50.93
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=NOC(C)=C1	REAL300004712377	1	45	0.0	-49.58	336.58	8.75	-40.83
CCN1N=NC2=CC(C(=O)N(CCC(=O)[O-])CC3CCC[N@@H+]3CC)=CC=C21	REAL300004712378	0	54	0.0	-46.99	405.23	9.90	-37.09
CCN1N=NC2=CC(C(=O)N(CCC(=O)[O-])CC3CCC[N@H+]3CC)=CC=C21	REAL300004712378	1	54	0.0	-46.96	411.94	9.48	-37.48
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1OC2=CC=CC=C2OC1C	REAL300004712379	0	55	0.0	-52.84	407.78	10.45	-42.39
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1OC2=CC=CC=C2OC1C	REAL300004712379	1	55	0.0	-54.91	396.98	10.48	-44.43
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=C(NC(=O)C2CC2)C=C1	REAL300004712380	0	57	0.0	-52.82	439.92	10.46	-42.36
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=C(NC(=O)C2CC2)C=C1	REAL300004712380	1	57	0.0	-61.67	426.07	11.08	-50.59
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=CC(NC(=O)C2CC2)=C1	REAL300004712381	0	57	0.0	-60.64	424.24	9.71	-50.93
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=CC(NC(=O)C2CC2)=C1	REAL300004712381	1	57	0.0	-49.81	426.21	11.09	-38.72
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC(OC)=CC=C1OC	REAL300004712382	0	54	0.0	-58.62	396.55	8.89	-49.73
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC(OC)=CC=C1OC	REAL300004712382	1	54	0.0	-58.14	406.52	8.51	-49.63
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CCC1=C(C)ON=C1C	REAL300004712383	0	54	0.0	-50.65	413.03	10.92	-39.73
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CCC1=C(C)ON=C1C	REAL300004712383	1	54	0.0	-52.03	408.54	11.37	-40.66
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CCNC(=O)C1=CC=CS1	REAL300004712384	0	53	0.0	-46.56	412.22	8.36	-38.20
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CCNC(=O)C1=CC=CS1	REAL300004712384	1	53	0.0	-54.60	419.70	8.33	-46.27
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC1=C(C)ON=C1C	REAL300004712385	0	51	0.0	-50.35	389.04	10.00	-40.35
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC1=C(C)ON=C1C	REAL300004712385	1	51	0.0	-55.46	386.56	9.27	-46.19
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C=CC1=CN(C)N=C1	REAL300004712386	0	50	0.0	-58.91	384.54	8.92	-49.99
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C=CC1=CN(C)N=C1	REAL300004712386	1	50	0.0	-58.26	385.18	9.22	-49.04
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CCNC(=O)C1=CSC=C1	REAL300004712387	0	53	0.0	-54.98	419.73	8.16	-46.82
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CCNC(=O)C1=CSC=C1	REAL300004712387	1	53	0.0	-55.34	418.90	8.23	-47.11
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CCC(=O)C1=CC=C(C)C(C)=C1	REAL300004712388	0	60	0.0	-51.90	443.58	12.74	-39.16
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CCC(=O)C1=CC=C(C)C(C)=C1	REAL300004712388	1	60	0.0	-54.91	449.97	13.63	-41.28
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CN1C(=O)C2=CC=CC=C2C1=O	REAL300004712389	0	53	0.0	-58.69	417.12	9.95	-48.74
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CN1C(=O)C2=CC=CC=C2C1=O	REAL300004712389	1	53	0.0	-52.39	409.58	10.93	-41.46
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=C(C)N=C(C)S1	REAL300004712390	0	48	0.0	-52.67	362.97	7.67	-45.00
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=C(C)N=C(C)S1	REAL300004712390	1	48	0.0	-52.19	363.36	7.64	-44.55
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=C2C(=O)N(C)C(=O)C2=C1	REAL300004712391	0	53	0.0	-54.42	405.83	8.65	-45.77
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=C2C(=O)N(C)C(=O)C2=C1	REAL300004712391	1	53	0.0	-53.98	405.11	8.61	-45.37
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC2=NC(C)=C(C)N=C2C=C1	REAL300004712392	0	56	0.0	-56.33	408.89	8.67	-47.66
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC2=NC(C)=C(C)N=C2C=C1	REAL300004712392	1	56	0.0	-57.46	414.23	8.89	-48.57
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C=CC1=CC(OC)=CC(OC)=C1	REAL300004712393	0	58	0.0	-56.98	440.15	9.68	-47.30
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C=CC1=CC(OC)=CC(OC)=C1	REAL300004712393	1	58	0.0	-56.57	440.50	9.98	-46.59
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC(C(C)=O)=CN1C	REAL300004712394	0	52	0.0	-73.40	393.61	9.69	-63.71
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC(C(C)=O)=CN1C	REAL300004712394	1	52	0.0	-67.94	382.65	10.42	-57.52
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC1=COC(C2=CC=CC=C2)=N1	REAL300004712395	0	55	0.0	-51.11	428.43	9.89	-41.22
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC1=COC(C2=CC=CC=C2)=N1	REAL300004712395	1	55	0.0	-48.20	425.17	10.49	-37.71
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC2=CC(OC)=CC=C2N=C1C	REAL300004712396	0	58	0.0	-56.03	434.23	10.70	-45.33
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC2=CC(OC)=CC=C2N=C1C	REAL300004712396	1	58	0.0	-59.72	434.67	9.71	-50.01
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CCC1=C(C)N(C)N=C1C	REAL300004712397	0	58	0.0	-50.84	435.78	10.72	-40.12
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CCC1=C(C)N(C)N=C1C	REAL300004712397	1	58	0.0	-54.71	432.23	11.34	-43.37
C=C1C2=CC=CC=C2C(=O)N1CC(=O)N(CCC(=O)[O-])CC1CCC[N@H+]1CC	REAL300004712398	0	55	0.0	-61.30	428.17	11.73	-49.57
C=C1C2=CC=CC=C2C(=O)N1CC(=O)N(CCC(=O)[O-])CC1CCC[N@@H+]1CC	REAL300004712398	1	55	0.0	-62.38	425.36	12.22	-50.16
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC(NC(C)=O)C1=CC=CS1	REAL300004712399	0	56	0.0	-50.49	443.23	9.80	-40.69
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC(NC(C)=O)C1=CC=CS1	REAL300004712399	1	56	0.0	-57.56	434.84	9.08	-48.48
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=CC2=NC=CC=C12	REAL300004712400	0	51	0.0	-57.64	395.09	10.34	-47.30
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=CC2=NC=CC=C12	REAL300004712400	1	51	0.0	-53.92	382.44	10.90	-43.02
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C=CC1=C(Cl)N(C)N=C1C	REAL300004712401	0	53	0.0	-55.82	422.40	9.98	-45.84
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C=CC1=C(Cl)N(C)N=C1C	REAL300004712401	1	53	0.0	-54.24	423.09	10.17	-44.07
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CN1C(=O)N(C)C2=CC=CC=C21	REAL300004712402	0	56	0.0	-59.65	432.50	11.86	-47.79
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CN1C(=O)N(C)C2=CC=CC=C21	REAL300004712402	1	56	0.0	-60.94	430.17	12.33	-48.61
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C=CC1=CC=C(NC(C)=O)C=C1	REAL300004712403	0	57	0.0	-55.49	438.00	10.31	-45.18
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C=CC1=CC=C(NC(C)=O)C=C1	REAL300004712403	1	57	0.0	-56.76	438.17	10.28	-46.48
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CCNC(=O)C(C)(C)C	REAL300004712404	0	58	0.0	-53.84	431.44	8.18	-45.66
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CCNC(=O)C(C)(C)C	REAL300004712404	1	58	0.0	-49.97	429.52	9.18	-40.79
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CCC1=NC(C(C)C)=NO1	REAL300004712405	0	56	0.0	-51.35	428.82	8.78	-42.57
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CCC1=NC(C(C)C)=NO1	REAL300004712405	1	56	0.0	-51.42	425.27	9.27	-42.15
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)COC1=CC=CC(OC)=C1	REAL300004712406	0	54	0.0	-49.32	411.77	10.38	-38.94
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)COC1=CC=CC(OC)=C1	REAL300004712406	1	54	0.0	-55.06	403.36	9.58	-45.48
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CSC1=CC=CC(OC)=C1	REAL300004712407	0	54	0.0	-48.27	421.34	10.96	-37.31
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CSC1=CC=CC(OC)=C1	REAL300004712407	1	54	0.0	-54.07	412.96	10.24	-43.83
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC(C)=NC2=CC(F)=CC=C21	REAL300004712408	0	54	0.0	-60.44	406.90	10.25	-50.19
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC(C)=NC2=CC(F)=CC=C21	REAL300004712408	1	54	0.0	-58.60	412.06	10.50	-48.10
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=C(C2=CN=CO2)C=C1	REAL300004712409	0	52	0.0	-54.00	406.83	8.61	-45.39
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=C(C2=CN=CO2)C=C1	REAL300004712409	1	52	0.0	-53.00	399.38	9.03	-43.97
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C=CC1=CC=C(C(=O)NC)C=C1	REAL300004712410	0	57	0.0	-54.55	438.16	9.70	-44.85
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C=CC1=CC=C(C(=O)NC)C=C1	REAL300004712410	1	57	0.0	-55.38	437.97	9.66	-45.72
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=C(N2CCC(C)=N2)C=C1	REAL300004712411	0	58	0.0	-55.80	436.28	11.55	-44.25
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=C(N2CCC(C)=N2)C=C1	REAL300004712411	1	58	0.0	-55.34	429.52	10.80	-44.54
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1CCN(C(=O)N(C)C)CC1	REAL300004712412	0	61	0.0	-57.05	441.31	9.42	-47.63
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1CCN(C(=O)N(C)C)CC1	REAL300004712412	1	61	0.0	-52.95	419.92	9.84	-43.11
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=C(C)C(S(C)(=O)=O)=C1	REAL300004712413	0	55	0.0	-61.10	415.58	7.78	-53.32
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=C(C)C(S(C)(=O)=O)=C1	REAL300004712413	1	55	0.0	-58.34	411.02	7.45	-50.89
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CCC1=CN(C)N=C1	REAL300004712414	0	52	0.0	-49.84	397.75	9.90	-39.94
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CCC1=CN(C)N=C1	REAL300004712414	1	52	0.0	-50.66	394.21	10.39	-40.27
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CN1C=C(C)C=N1	REAL300004712415	0	49	0.0	-47.88	375.43	9.22	-38.66
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CN1C=C(C)C=N1	REAL300004712415	1	49	0.0	-46.28	371.04	9.87	-36.41
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=C2C=CC=CN2C(SC)=N1	REAL300004712416	0	53	0.0	-56.51	413.39	12.47	-44.04
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=C2C=CC=CN2C(SC)=N1	REAL300004712416	1	53	0.0	-57.06	405.99	12.07	-44.99
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=CC(N2C=CC=C2)=C1	REAL300004712417	0	54	0.0	-55.15	404.61	12.34	-42.81
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=CC(N2C=CC=C2)=C1	REAL300004712417	1	54	0.0	-52.03	400.32	12.13	-39.90
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=NOC(C2=CC=CC=C2)=C1	REAL300004712418	0	52	0.0	-59.70	408.64	11.68	-48.02
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=NOC(C2=CC=CC=C2)=C1	REAL300004712418	1	52	0.0	-50.36	394.54	11.68	-38.68
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=C2NC(=O)CCC2=C1	REAL300004712419	0	54	0.0	-60.05	404.23	8.83	-51.22
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=C2NC(=O)CCC2=C1	REAL300004712419	1	54	0.0	-58.41	409.24	8.89	-49.52
C=CCOC1=CC=C(C(=O)N(CCC(=O)[O-])CC2CCC[N@H+]2CC)C=C1OC	REAL300004712420	0	58	0.0	-57.57	438.11	10.37	-47.20
C=CCOC1=CC=C(C(=O)N(CCC(=O)[O-])CC2CCC[N@@H+]2CC)C=C1OC	REAL300004712420	1	58	0.0	-51.55	438.47	11.35	-40.20
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=C2C(=C1)CCN2C(C)=O	REAL300004712421	0	57	0.0	-68.53	419.18	10.44	-58.09
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=C2C(=C1)CCN2C(C)=O	REAL300004712421	1	57	0.0	-67.82	418.59	10.39	-57.43
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC(Br)=CN1C	REAL300004712422	0	47	0.0	-57.74	369.48	9.84	-47.90
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC(Br)=CN1C	REAL300004712422	1	47	0.0	-49.82	364.37	10.59	-39.23
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CSC(S(N)(=O)=O)=C1	REAL300004712423	0	48	0.0	-58.95	384.62	3.42	-55.53
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CSC(S(N)(=O)=O)=C1	REAL300004712423	1	48	0.0	-58.31	386.70	4.54	-53.77
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=C(COC)O1	REAL300004712424	0	50	0.0	-56.97	389.84	8.25	-48.72
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=C(COC)O1	REAL300004712424	1	50	0.0	-52.26	381.95	9.11	-43.15
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC1=CC=C(C(F)(F)F)C=C1	REAL300004712425	0	52	0.0	-47.66	412.27	12.31	-35.35
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC1=CC=C(C(F)(F)F)C=C1	REAL300004712425	1	52	0.0	-48.69	406.25	12.70	-35.99
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1C(C=C(C)C)C1(C)C	REAL300004712426	0	59	0.0	-54.32	421.11	11.73	-42.59
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1C(C=C(C)C)C1(C)C	REAL300004712426	1	59	0.0	-45.78	433.62	12.65	-33.13
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC1=CC=C(C)C(OC)=C1	REAL300004712427	0	56	0.0	-45.28	413.16	10.95	-34.33
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC1=CC=C(C)C(OC)=C1	REAL300004712427	1	56	0.0	-53.95	414.50	10.48	-43.47
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CCC1=CC=C(OC)C(F)=C1	REAL300004712428	0	56	0.0	-53.22	430.67	11.49	-41.73
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CCC1=CC=C(OC)C(F)=C1	REAL300004712428	1	56	0.0	-50.71	427.12	11.98	-38.73
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C=CC1=CC(Cl)=CC=C1Cl	REAL300004712429	0	50	0.0	-53.01	411.80	12.14	-40.87
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C=CC1=CC(Cl)=CC=C1Cl	REAL300004712429	1	50	0.0	-46.50	411.89	13.31	-33.19
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CCC1=CC=C(C(C)C)C=C1	REAL300004712430	0	61	0.0	-47.15	454.99	13.90	-33.25
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CCC1=CC=C(C(C)C)C=C1	REAL300004712430	1	61	0.0	-51.68	452.70	13.61	-38.07
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C=CC1=CC(Cl)=CC(Cl)=C1	REAL300004712431	0	50	0.0	-53.03	414.67	12.11	-40.92
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C=CC1=CC(Cl)=CC(Cl)=C1	REAL300004712431	1	50	0.0	-52.17	415.03	12.41	-39.76
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CCC1=CC=CC(OC)=C1	REAL300004712432	0	56	0.0	-47.83	424.45	11.42	-36.41
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CCC1=CC=CC(OC)=C1	REAL300004712432	1	56	0.0	-48.60	420.90	11.91	-36.69
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CCC1=CC=CC(C)=C1	REAL300004712433	0	55	0.0	-52.84	421.45	12.40	-40.44
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CCC1=CC=CC(C)=C1	REAL300004712433	1	55	0.0	-48.38	412.80	13.27	-35.11
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=C(C)N(C2=CC=CC=C2)N=C1	REAL300004712434	0	56	0.0	-61.42	412.39	10.82	-50.60
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=C(C)N(C2=CC=CC=C2)N=C1	REAL300004712434	1	56	0.0	-56.12	410.49	12.02	-44.10
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CCSC1=CC=C(OC)C=C1	REAL300004712435	0	57	0.0	-48.84	443.04	11.73	-37.11
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CCSC1=CC=C(OC)C=C1	REAL300004712435	1	57	0.0	-50.03	439.66	12.36	-37.67
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CCC1=CC=C(Cl)C=C1	REAL300004712436	0	52	0.0	-47.69	411.49	12.49	-35.20
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CCC1=CC=C(Cl)C=C1	REAL300004712436	1	52	0.0	-49.05	408.12	13.13	-35.92
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CCC1=CC=CC(Cl)=C1	REAL300004712437	0	52	0.0	-46.69	411.67	12.63	-34.06
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CCC1=CC=CC(Cl)=C1	REAL300004712437	1	52	0.0	-47.46	408.13	13.12	-34.34
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC2=C(C)C=C(C)C=C2N1	REAL300004712438	0	56	0.0	-55.15	413.88	11.77	-43.38
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC2=C(C)C=C(C)C=C2N1	REAL300004712438	1	56	0.0	-55.31	414.69	11.65	-43.66
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC2=CC=C(C)C=C2N1	REAL300004712439	0	53	0.0	-54.91	393.07	11.14	-43.77
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC2=CC=C(C)C=C2N1	REAL300004712439	1	53	0.0	-54.98	393.89	11.01	-43.97
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC1=COC(C2=CC=CS2)=N1	REAL300004712440	0	52	0.0	-49.43	420.22	8.69	-40.74
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC1=COC(C2=CC=CS2)=N1	REAL300004712440	1	52	0.0	-47.91	416.20	9.42	-38.49
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CCC(=O)C1=CC=C(C)C=C1	REAL300004712441	0	57	0.0	-53.89	436.56	12.62	-41.27
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CCC(=O)C1=CC=C(C)C=C1	REAL300004712441	1	57	0.0	-58.92	434.10	12.18	-46.74
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=C(OC(C)C)C(OC)=C1	REAL300004712442	0	60	0.0	-57.50	443.30	10.40	-47.10
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=C(OC(C)C)C(OC)=C1	REAL300004712442	1	60	0.0	-51.52	443.49	11.38	-40.14
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CCNC(C)=O	REAL300004712443	0	49	0.0	-51.59	374.14	6.50	-45.09
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CCNC(C)=O	REAL300004712443	1	49	0.0	-50.84	370.49	7.14	-43.70
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=C(Cl)S1	REAL300004712444	0	43	0.0	-53.12	338.41	8.39	-44.73
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=C(Cl)S1	REAL300004712444	1	43	0.0	-52.26	346.42	8.76	-43.50
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CCCOC1=CC=C(OC)C=C1	REAL300004712445	0	60	0.0	-48.67	454.23	10.85	-37.82
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CCCOC1=CC=C(OC)C=C1	REAL300004712445	1	60	0.0	-49.37	450.86	11.48	-37.89
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CCCOC1=CC=C(C)C=C1	REAL300004712446	0	59	0.0	-47.86	446.13	12.24	-35.62
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CCCOC1=CC=C(C)C=C1	REAL300004712446	1	59	0.0	-48.01	442.76	12.87	-35.14
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CCCOC1=CC=CC(C)=C1	REAL300004712447	0	59	0.0	-47.97	446.14	12.24	-35.73
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CCCOC1=CC=CC(C)=C1	REAL300004712447	1	59	0.0	-48.18	442.77	12.87	-35.31
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=C(OCCC(C)C)C=C1	REAL300004712448	0	62	0.0	-46.52	457.51	12.39	-34.13
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=C(OCCC(C)C)C=C1	REAL300004712448	1	62	0.0	-55.92	460.18	12.09	-43.83
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=C(OC(C)C)C=C1	REAL300004712449	0	56	0.0	-46.71	407.46	10.35	-36.36
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=C(OC(C)C)C=C1	REAL300004712449	1	56	0.0	-56.26	416.73	10.58	-45.68
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=C2CCCCC2=C1	REAL300004712450	0	56	0.0	-56.94	405.37	12.09	-44.85
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=C2CCCCC2=C1	REAL300004712450	1	56	0.0	-54.80	403.36	11.95	-42.85
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC(C)C1=CC=CC=C1	REAL300004712451	0	55	0.0	-47.11	408.20	12.41	-34.70
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC(C)C1=CC=CC=C1	REAL300004712451	1	55	0.0	-47.92	404.83	13.03	-34.89
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CSC2=CC=CC=C12	REAL300004712452	0	49	0.0	-52.98	382.65	11.20	-41.78
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CSC2=CC=CC=C12	REAL300004712452	1	49	0.0	-50.83	382.40	12.10	-38.73
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CCC1=CC=C(C)C=C1C	REAL300004712453	0	58	0.0	-47.35	431.69	13.26	-34.09
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CCC1=CC=C(C)C=C1C	REAL300004712453	1	58	0.0	-49.08	428.14	13.75	-35.33
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=C(N2CCNC2=O)C=C1	REAL300004712454	0	56	0.0	-64.74	410.28	8.20	-56.54
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=C(N2CCNC2=O)C=C1	REAL300004712454	1	56	0.0	-50.99	409.91	9.21	-41.78
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C=CC1=CC=CC=C1OC(F)F	REAL300004712455	0	54	0.0	-55.08	419.31	10.71	-44.37
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C=CC1=CC=CC=C1OC(F)F	REAL300004712455	1	54	0.0	-48.55	419.03	12.00	-36.55
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=C(C)N(C)N=C1C	REAL300004712456	0	52	0.0	-61.98	390.87	8.46	-53.52
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=C(C)N(C)N=C1C	REAL300004712456	1	52	0.0	-59.01	391.26	8.33	-50.68
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C=CC1=CC=C2OCCC2=C1	REAL300004712457	0	55	0.0	-55.94	417.11	10.94	-45.00
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C=CC1=CC=C2OCCC2=C1	REAL300004712457	1	55	0.0	-55.34	417.45	11.24	-44.10
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C=CC1=CC2=CC=CC=C2O1	REAL300004712458	0	53	0.0	-59.20	411.07	11.65	-47.55
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C=CC1=CC2=CC=CC=C2O1	REAL300004712458	1	53	0.0	-58.72	411.70	11.96	-46.76
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C(C)NC(=O)C1=CC=CS1	REAL300004712459	0	53	0.0	-70.39	400.64	7.29	-63.10
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C(C)NC(=O)C1=CC=CS1	REAL300004712459	1	53	0.0	-58.94	407.32	7.84	-51.10
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=C(C)N(C)N=C1	REAL300004712460	0	49	0.0	-52.69	367.32	8.75	-43.94
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=C(C)N(C)N=C1	REAL300004712460	1	49	0.0	-59.23	357.45	7.50	-51.73
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CCC(=O)NCCNC(C)=O	REAL300004712461	0	59	0.0	-62.63	453.79	5.32	-57.31
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CCC(=O)NCCNC(C)=O	REAL300004712461	1	59	0.0	-59.05	451.89	6.31	-52.74
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CCC(C)(C)C	REAL300004712462	0	54	0.0	-44.50	391.07	10.83	-33.67
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CCC(C)(C)C	REAL300004712462	1	54	0.0	-45.88	386.71	11.29	-34.59
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC1CCC2=CC=CC=C21	REAL300004712463	0	56	0.0	-44.24	400.63	12.63	-31.61
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC1CCC2=CC=CC=C21	REAL300004712463	1	56	0.0	-46.70	401.14	13.10	-33.60
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC(Br)=CC=C1C	REAL300004712464	0	49	0.0	-49.07	384.79	11.66	-37.41
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC(Br)=CC=C1C	REAL300004712464	1	49	0.0	-54.47	385.27	10.66	-43.81
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC2=C(CCCC2)NC1=O	REAL300004712465	0	56	0.0	-59.43	412.34	8.88	-50.55
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC2=C(CCCC2)NC1=O	REAL300004712465	1	56	0.0	-62.40	415.75	10.06	-52.34
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CCN1C=CC=C1	REAL300004712466	0	50	0.0	-49.52	380.73	11.18	-38.34
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CCN1C=CC=C1	REAL300004712466	1	50	0.0	-53.70	378.27	10.75	-42.95
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC(C(C)C)=NN1C	REAL300004712467	0	55	0.0	-55.55	397.54	9.08	-46.47
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC(C(C)C)=NN1C	REAL300004712467	1	55	0.0	-54.66	399.77	9.02	-45.64
CCC1=C(C(=O)N(CCC(=O)[O-])CC2CCC[N@H+]2CC)N=CO1	REAL300004712468	0	48	0.0	-56.20	365.99	7.82	-48.38
CCC1=C(C(=O)N(CCC(=O)[O-])CC2CCC[N@@H+]2CC)N=CO1	REAL300004712468	1	48	0.0	-47.28	354.09	7.90	-39.38
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=C(OC)N=N1	REAL300004712469	0	48	0.0	-53.54	365.11	6.62	-46.92
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=C(OC)N=N1	REAL300004712469	1	48	0.0	-52.26	359.87	6.11	-46.15
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1CC12CCCC2	REAL300004712470	0	53	0.0	-52.84	376.05	10.48	-42.36
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1CC12CCCC2	REAL300004712470	1	53	0.0	-51.77	384.42	10.74	-41.03
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CN(C2CCCCC2)N=C1	REAL300004712471	0	59	0.0	-57.76	422.92	10.19	-47.57
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CN(C2CCCCC2)N=C1	REAL300004712471	1	59	0.0	-57.34	424.28	10.29	-47.05
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CN(C2=CC=CC=C2C)N=C1	REAL300004712472	0	56	0.0	-59.18	418.37	11.34	-47.84
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CN(C2=CC=CC=C2C)N=C1	REAL300004712472	1	56	0.0	-58.28	418.98	11.44	-46.84
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=NN(C2=CC=CC=C2)C(C)=N1	REAL300004712473	0	55	0.0	-59.95	418.03	12.08	-47.87
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=NN(C2=CC=CC=C2)C(C)=N1	REAL300004712473	1	55	0.0	-49.09	410.93	12.53	-36.56
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=C(OCCOC)C=C1	REAL300004712474	0	57	0.0	-48.12	430.56	9.56	-38.56
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=C(OCCOC)C=C1	REAL300004712474	1	57	0.0	-57.82	433.24	9.26	-48.56
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CCC1CCCCO1	REAL300004712475	0	56	0.0	-45.23	409.36	10.10	-35.13
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CCC1CCCCO1	REAL300004712475	1	56	0.0	-48.62	406.00	10.72	-37.90
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C(C)CSC1=CC=CC=C1	REAL300004712476	0	56	0.0	-74.26	418.70	11.80	-62.46
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C(C)CSC1=CC=CC=C1	REAL300004712476	1	56	0.0	-48.29	424.45	13.27	-35.02
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC2=CC(F)=CC=C2O1	REAL300004712477	0	49	0.0	-56.18	380.03	10.54	-45.64
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC2=CC(F)=CC=C2O1	REAL300004712477	1	49	0.0	-49.00	380.53	11.63	-37.37
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1CC2=CC(F)=CC=C2O1	REAL300004712478	0	51	0.0	-48.86	390.68	11.34	-37.52
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1CC2=CC(F)=CC=C2O1	REAL300004712478	1	51	0.0	-47.64	385.11	11.72	-35.92
CCC(OC1CCCC1)C(=O)N(CCC(=O)[O-])CC1CCC[N@@H+]1CC	REAL300004712479	0	59	0.0	-51.54	427.18	11.25	-40.29
CCC(OC1CCCC1)C(=O)N(CCC(=O)[O-])CC1CCC[N@H+]1CC	REAL300004712479	1	59	0.0	-52.53	418.24	10.94	-41.59
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=CC(NC2=CN=CC=N2)=C1	REAL300004712480	0	56	0.0	-54.53	418.47	8.72	-45.81
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=CC(NC2=CN=CC=N2)=C1	REAL300004712480	1	56	0.0	-52.44	420.38	10.92	-41.52
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=NNC2=CC=CC=C2C1=O	REAL300004712481	0	51	0.0	-54.79	396.81	10.61	-44.18
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=NNC2=CC=CC=C2C1=O	REAL300004712481	1	51	0.0	-48.15	388.78	11.30	-36.85
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=NN(C(C)C)C=C1	REAL300004712482	0	52	0.0	-58.20	388.03	9.47	-48.73
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=NN(C(C)C)C=C1	REAL300004712482	1	52	0.0	-47.33	381.51	9.81	-37.52
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=C(S(C)(=O)=O)O1	REAL300004712483	0	49	0.0	-68.86	397.59	5.96	-62.90
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=C(S(C)(=O)=O)O1	REAL300004712483	1	49	0.0	-65.27	391.25	6.72	-58.55
CCOC1=CC=C(C(=O)N(CCC(=O)[O-])CC2CCC[N@@H+]2CC)C=C1C	REAL300004712484	0	56	0.0	-49.72	416.42	11.60	-38.12
CCOC1=CC=C(C(=O)N(CCC(=O)[O-])CC2CCC[N@H+]2CC)C=C1C	REAL300004712484	1	56	0.0	-55.81	415.66	10.61	-45.20
CCN(CC)S(=O)(=O)CC(=O)N(CCC(=O)[O-])CC1CCC[N@@H+]1CC	REAL300004712485	0	56	0.0	-56.17	427.88	6.98	-49.19
CCN(CC)S(=O)(=O)CC(=O)N(CCC(=O)[O-])CC1CCC[N@H+]1CC	REAL300004712485	1	56	0.0	-49.89	430.34	7.41	-42.48
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CN(C)N=C1C	REAL300004712486	0	49	0.0	-54.75	369.17	8.84	-45.91
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CN(C)N=C1C	REAL300004712486	1	49	0.0	-51.44	360.63	7.66	-43.78
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)COC1CCCC(C)C1	REAL300004712487	0	59	0.0	-46.67	430.66	11.79	-34.88
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)COC1CCCC(C)C1	REAL300004712487	1	59	0.0	-46.08	427.29	12.34	-33.74
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)COCC1=NC(C)=NO1	REAL300004712488	0	51	0.0	-51.90	399.41	7.17	-44.73
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)COCC1=NC(C)=NO1	REAL300004712488	1	51	0.0	-50.97	396.04	7.71	-43.26
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C=C1CCC(C)CC1	REAL300004712489	0	56	0.0	-51.49	410.20	11.57	-39.92
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C=C1CCC(C)CC1	REAL300004712489	1	56	0.0	-46.33	398.49	12.47	-33.86
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CN1N=CN2N=CC=C2C1=O	REAL300004712490	0	51	0.0	-56.35	401.65	9.32	-47.03
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CN1N=CN2N=CC=C2C1=O	REAL300004712490	1	51	0.0	-55.97	398.29	9.95	-46.02
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC(OC)=C(OC)C(OC)=C1	REAL300004712491	0	58	0.0	-47.54	431.76	9.13	-38.41
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC(OC)=C(OC)C(OC)=C1	REAL300004712491	1	58	0.0	-50.96	423.00	9.45	-41.51
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC(Cl)=CC(Cl)=C1	REAL300004712492	0	46	0.0	-44.11	370.03	10.77	-33.34
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC(Cl)=CC(Cl)=C1	REAL300004712492	1	46	0.0	-50.88	379.96	11.07	-39.81
CCOC1=CC=C(C(=O)N(CCC(=O)[O-])CC2CCC[N@@H+]2CC)C=C1OCC	REAL300004712493	0	60	0.0	-51.49	447.42	11.68	-39.81
CCOC1=CC=C(C(=O)N(CCC(=O)[O-])CC2CCC[N@H+]2CC)C=C1OCC	REAL300004712493	1	60	0.0	-57.62	447.06	10.70	-46.92
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=C(OC)C(OC)=C1	REAL300004712494	0	54	0.0	-57.73	403.33	8.87	-48.86
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=C(OC)C(OC)=C1	REAL300004712494	1	54	0.0	-51.67	403.72	9.85	-41.82
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C=CC1=CC=C(C)O1	REAL300004712495	0	50	0.0	-56.40	385.39	10.08	-46.32
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C=CC1=CC=C(C)O1	REAL300004712495	1	50	0.0	-55.90	386.03	10.39	-45.51
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C=CC1=CC=C(OC(F)F)C=C1	REAL300004712496	0	54	0.0	-55.51	420.91	11.01	-44.50
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C=CC1=CC=C(OC(F)F)C=C1	REAL300004712496	1	54	0.0	-57.34	420.72	10.97	-46.37
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=C(NC(N)=O)C=C1	REAL300004712497	0	52	0.0	-53.75	390.27	5.98	-47.77
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=C(NC(N)=O)C=C1	REAL300004712497	1	52	0.0	-65.00	398.43	5.84	-59.16
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)COC1=C(C)C=C(C)C=C1C	REAL300004712498	0	59	0.0	-48.92	445.46	13.20	-35.72
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)COC1=C(C)C=C(C)C=C1C	REAL300004712498	1	59	0.0	-54.40	442.04	12.55	-41.85
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CNC(=O)CC1=CC=CC=C1	REAL300004712499	0	56	0.0	-54.56	432.29	9.61	-44.95
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CNC(=O)CC1=CC=CC=C1	REAL300004712499	1	56	0.0	-56.27	430.03	10.15	-46.12
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC([N+](=O)[O-])=CC=C1C	REAL300004712500	0	51	0.0	-51.82	390.64	11.75	-40.07
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC([N+](=O)[O-])=CC=C1C	REAL300004712500	1	51	0.0	-59.82	392.16	10.72	-49.10
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CCCCCNC(C)=O	REAL300004712501	0	58	0.0	-53.57	438.81	9.01	-44.56
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CCCCCNC(C)=O	REAL300004712501	1	58	0.0	-54.36	434.98	9.50	-44.86
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)COC1=CC=C(C(C)C)C(C)=C1	REAL300004712502	0	62	0.0	-48.25	460.21	13.51	-34.74
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)COC1=CC=C(C(C)C)C(C)=C1	REAL300004712502	1	62	0.0	-53.06	450.51	12.74	-40.32
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=CC(NS(C)(=O)=O)=C1	REAL300004712503	0	54	0.0	-62.94	420.74	6.20	-56.74
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=CC(NS(C)(=O)=O)=C1	REAL300004712503	1	54	0.0	-58.65	412.83	6.08	-52.57
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC1=CC=CC(F)=C1	REAL300004712504	0	49	0.0	-46.04	379.95	11.38	-34.66
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC1=CC=CC(F)=C1	REAL300004712504	1	49	0.0	-53.27	371.33	10.50	-42.77
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC1CCCCC1	REAL300004712505	0	55	0.0	-44.97	393.38	11.58	-33.39
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC1CCCCC1	REAL300004712505	1	55	0.0	-50.77	384.76	10.71	-40.06
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC1=CC=C2OCCOC2=C1	REAL300004712506	0	55	0.0	-46.02	408.08	10.06	-35.96
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC1=CC=C2OCCOC2=C1	REAL300004712506	1	55	0.0	-55.88	409.43	9.59	-46.29
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CCC1=CC=C(OC)C(Cl)=C1	REAL300004712507	0	56	0.0	-51.55	440.47	11.97	-39.58
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CCC1=CC=C(OC)C(Cl)=C1	REAL300004712507	1	56	0.0	-49.57	436.92	12.46	-37.11
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CCC1=NC(C)=NO1	REAL300004712508	0	50	0.0	-51.53	386.51	7.71	-43.82
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CCC1=NC(C)=NO1	REAL300004712508	1	50	0.0	-56.94	383.03	6.93	-50.01
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CCCNC(=O)C(C)(C)C	REAL300004712509	0	61	0.0	-52.84	454.38	9.35	-43.49
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CCCNC(=O)C(C)(C)C	REAL300004712509	1	61	0.0	-54.36	451.01	9.98	-44.38
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CCCOC1=CC=C(F)C=C1	REAL300004712510	0	56	0.0	-47.29	431.32	11.77	-35.52
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CCCOC1=CC=C(F)C=C1	REAL300004712510	1	56	0.0	-48.24	427.77	12.26	-35.98
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CN1N=C2C=CC=CN2C1=O	REAL300004712511	0	52	0.0	-52.78	407.26	10.98	-41.80
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CN1N=C2C=CC=CN2C1=O	REAL300004712511	1	52	0.0	-55.04	406.18	11.42	-43.62
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C(C)NC(=O)C(C)(C)C	REAL300004712512	0	58	0.0	-60.08	422.93	7.87	-52.21
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C(C)NC(=O)C(C)(C)C	REAL300004712512	1	58	0.0	-64.49	423.30	7.71	-56.78
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CCCOC1=CC=CC=C1C	REAL300004712513	0	59	0.0	-47.29	444.98	12.46	-34.83
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CCCOC1=CC=CC=C1C	REAL300004712513	1	59	0.0	-53.40	441.13	11.66	-41.74
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=C(C2=NC(C)=NO2)C=C1	REAL300004712514	0	54	0.0	-51.85	418.60	9.47	-42.38
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=C(C2=NC(C)=NO2)C=C1	REAL300004712514	1	54	0.0	-55.99	411.84	8.72	-47.27
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC2=CC(F)=CC=C2N1	REAL300004712515	0	50	0.0	-52.51	377.43	10.33	-42.18
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC2=CC(F)=CC=C2N1	REAL300004712515	1	50	0.0	-52.10	378.92	10.43	-41.67
CCCC1=NNC(C(=O)N(CCC(=O)[O-])CC2CCC[N@@H+]2CC)=C1	REAL300004712516	0	52	0.0	-49.23	384.70	9.91	-39.32
CCCC1=NNC(C(=O)N(CCC(=O)[O-])CC2CCC[N@H+]2CC)=C1	REAL300004712516	1	52	0.0	-55.83	384.60	8.79	-47.04
CCCC1=CC(C(=O)N(CCC(=O)[O-])CC2CCC[N@@H+]2CC)=NN1	REAL300004712516	1	52	0.0	-55.66	389.66	8.81	-46.85
CCCC1=CC(C(=O)N(CCC(=O)[O-])CC2CCC[N@H+]2CC)=NN1	REAL300004712516	1	52	0.0	-48.79	389.17	9.73	-39.06
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC(SC)=CC=C1C	REAL300004712517	0	53	0.0	-49.82	403.66	12.06	-37.76
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC(SC)=CC=C1C	REAL300004712517	1	53	0.0	-55.90	404.13	11.06	-44.84
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1CCN(C(=O)C(C)C)CC1	REAL300004712518	0	62	0.0	-54.06	450.81	10.66	-43.40
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1CCN(C(=O)C(C)C)CC1	REAL300004712518	1	62	0.0	-61.54	435.81	9.80	-51.74
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC2=CC=C(Cl)C=C2N1	REAL300004712519	0	50	0.0	-54.33	388.40	10.98	-43.35
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC2=CC=C(Cl)C=C2N1	REAL300004712519	1	50	0.0	-54.62	389.27	10.86	-43.76
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC2=CC=C(C(C)(C)C)C=C2N1	REAL300004712520	0	62	0.0	-55.55	447.00	12.58	-42.97
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC2=CC=C(C(C)(C)C)C=C2N1	REAL300004712520	1	62	0.0	-55.16	448.49	12.67	-42.49
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)COCC1CC1	REAL300004712521	0	50	0.0	-47.05	379.60	10.11	-36.94
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)COCC1CC1	REAL300004712521	1	50	0.0	-48.40	377.30	10.65	-37.75
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)COCC1=CC=C(OC)C=C1	REAL300004712522	0	57	0.0	-54.79	427.12	9.85	-44.94
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)COCC1=CC=C(OC)C=C1	REAL300004712522	1	57	0.0	-54.79	433.90	10.22	-44.57
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=CC(N2CCNC2=O)=C1	REAL300004712523	0	56	0.0	-59.14	412.46	8.11	-51.03
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=CC(N2CCNC2=O)=C1	REAL300004712523	1	56	0.0	-62.38	411.89	8.07	-54.31
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC(C(C)(C)C)=NN1	REAL300004712524	0	55	0.0	-50.14	400.69	10.04	-40.10
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC(C(C)(C)C)=NN1	REAL300004712524	1	55	0.0	-56.80	403.04	10.11	-46.69
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=NNC2=C1CCCC2	REAL300004712525	0	53	0.0	-57.01	385.64	9.01	-48.00
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=NNC2=C1CCCC2	REAL300004712525	1	53	0.0	-49.97	388.62	10.26	-39.71
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CN(C2=CC=C(C)C=C2)N=N1	REAL300004712526	0	55	0.0	-56.35	420.04	11.58	-44.77
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CN(C2=CC=C(C)C=C2)N=N1	REAL300004712526	1	55	0.0	-55.89	414.39	11.04	-44.85
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CCCC1=CC=C(Cl)C=C1	REAL300004712527	0	55	0.0	-46.48	433.17	13.42	-33.06
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CCCC1=CC=C(Cl)C=C1	REAL300004712527	1	55	0.0	-47.44	429.62	13.91	-33.53
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CNC1=CC=CC=C1Cl	REAL300004712528	0	51	0.0	-52.55	398.29	9.50	-43.05
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CNC1=CC=CC=C1Cl	REAL300004712528	1	51	0.0	-47.13	398.33	10.50	-36.63
CCC1=NNC(C(=O)N(CCC(=O)[O-])CC2CCC[N@H+]2CC)=C1	REAL300004712529	0	49	0.0	-50.60	363.04	8.84	-41.76
CCC1=NNC(C(=O)N(CCC(=O)[O-])CC2CCC[N@@H+]2CC)=C1	REAL300004712529	1	49	0.0	-49.31	363.20	9.13	-40.18
CCC1=CC(C(=O)N(CCC(=O)[O-])CC2CCC[N@H+]2CC)=NN1	REAL300004712529	1	49	0.0	-49.01	367.68	8.95	-40.06
CCC1=CC(C(=O)N(CCC(=O)[O-])CC2CCC[N@@H+]2CC)=NN1	REAL300004712529	1	49	0.0	-55.93	368.17	8.03	-47.90
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=CC(C)=C1	REAL300004712530	0	49	0.0	-55.12	365.15	10.24	-44.88
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=CC(C)=C1	REAL300004712530	1	49	0.0	-52.11	360.89	10.02	-42.09
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C(C)OC1=CC=C(SC)C=C1	REAL300004712531	0	57	0.0	-56.70	439.33	12.34	-44.36
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C(C)OC1=CC=C(SC)C=C1	REAL300004712531	1	57	0.0	-54.73	433.67	11.82	-42.91
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C(C)C1=CSC=C1	REAL300004712532	0	49	0.0	-51.19	380.13	10.35	-40.84
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C(C)C1=CSC=C1	REAL300004712532	1	49	0.0	-74.62	373.77	9.82	-64.80
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C(C)C1=CC=CS1	REAL300004712533	0	49	0.0	-73.96	370.07	9.79	-64.17
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C(C)C1=CC=CS1	REAL300004712533	1	49	0.0	-53.46	375.26	10.10	-43.36
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=NN(C2=CC=C(F)C=C2)N=C1	REAL300004712534	0	52	0.0	-48.71	403.82	10.79	-37.92
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=NN(C2=CC=C(F)C=C2)N=C1	REAL300004712534	1	52	0.0	-47.30	396.77	10.23	-37.07
CCC(CC(=O)N(CCC(=O)[O-])CC1CCC[N@@H+]1CC)C1=CC=C(C)C=C1	REAL300004712535	0	61	0.0	-51.01	444.32	13.01	-38.00
CCC(CC(=O)N(CCC(=O)[O-])CC1CCC[N@H+]1CC)C1=CC=C(C)C=C1	REAL300004712535	1	61	0.0	-46.49	449.31	13.74	-32.75
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C(C)CC1=CC=CC=C1F	REAL300004712536	0	55	0.0	-52.95	405.13	11.49	-41.46
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C(C)CC1=CC=CC=C1F	REAL300004712536	1	55	0.0	-56.47	412.03	11.70	-44.77
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC(C)C1=CC=C(C(C)C)C=C1	REAL300004712537	0	64	0.0	-46.98	468.40	14.33	-32.65
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC(C)C1=CC=C(C(C)C)C=C1	REAL300004712537	1	64	0.0	-47.94	461.73	14.81	-33.13
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CCC1=CC(Cl)=CS1	REAL300004712538	0	49	0.0	-47.39	402.05	11.72	-35.67
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CCC1=CC(Cl)=CS1	REAL300004712538	1	49	0.0	-47.81	398.50	12.21	-35.60
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C(C)C1=CC=CC(C)=C1	REAL300004712539	0	55	0.0	-52.88	403.56	11.50	-41.38
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C(C)C1=CC=CC(C)=C1	REAL300004712539	1	55	0.0	-53.04	398.80	11.42	-41.62
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC1=CSC(C2=COC=C2)=N1	REAL300004712540	0	52	0.0	-55.85	410.56	9.11	-46.74
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC1=CSC(C2=COC=C2)=N1	REAL300004712540	1	52	0.0	-51.91	419.26	10.71	-41.20
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC2=C(CCCCC2)NC1=O	REAL300004712541	0	59	0.0	-59.35	427.34	9.35	-50.00
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC2=C(CCCCC2)NC1=O	REAL300004712541	1	59	0.0	-63.22	430.77	10.52	-52.70
CCC1=CC=C(CC(=O)N(CCC(=O)[O-])CC2CCC[N@H+]2CC)C=C1	REAL300004712542	0	55	0.0	-46.60	416.43	12.75	-33.85
CCC1=CC=C(CC(=O)N(CCC(=O)[O-])CC2CCC[N@@H+]2CC)C=C1	REAL300004712542	1	55	0.0	-47.69	410.40	13.14	-34.55
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=C(C)N=C(C)O1	REAL300004712543	0	48	0.0	-54.80	368.97	6.45	-48.35
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=C(C)N=C(C)O1	REAL300004712543	1	48	0.0	-55.86	360.01	6.14	-49.72
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CCCC1=NC(C2CC2)=NO1	REAL300004712544	0	57	0.0	-50.71	439.22	9.86	-40.85
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CCCC1=NC(C2CC2)=NO1	REAL300004712544	1	57	0.0	-50.83	435.85	10.49	-40.34
CCCCSCCC(=O)N(CCC(=O)[O-])CC1CCC[N@@H+]1CC	REAL300004712545	0	55	0.0	-52.20	420.27	11.59	-40.61
CCCCSCCC(=O)N(CCC(=O)[O-])CC1CCC[N@H+]1CC	REAL300004712545	1	55	0.0	-46.98	422.73	12.03	-34.95
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C(C)CC1=C(C)ON=C1C	REAL300004712546	0	57	0.0	-56.83	418.61	10.24	-46.59
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C(C)CC1=C(C)ON=C1C	REAL300004712546	1	57	0.0	-72.88	415.94	10.03	-62.85
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=CC(C2=CN(C)N=C2)=C1	REAL300004712547	0	56	0.0	-58.27	423.80	10.85	-47.42
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=CC(C2=CN(C)N=C2)=C1	REAL300004712547	1	56	0.0	-55.51	419.54	10.65	-44.86
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CCC1=NC(C2=COC=C2)=NO1	REAL300004712548	0	54	0.0	-54.32	427.79	8.71	-45.61
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CCC1=NC(C2=COC=C2)=NO1	REAL300004712548	1	54	0.0	-54.83	424.24	9.20	-45.63
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=CC(OCC=C(C)C)=C1	REAL300004712549	0	60	0.0	-54.56	446.59	11.77	-42.79
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=CC(OCC=C(C)C)=C1	REAL300004712549	1	60	0.0	-51.73	442.85	11.60	-40.13
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC1CCCC2=CC=CC=C21	REAL300004712550	0	59	0.0	-53.54	425.34	12.81	-40.73
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC1CCCC2=CC=CC=C21	REAL300004712550	1	59	0.0	-53.06	425.16	12.87	-40.19
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC1CCC2=CC=CC=C2C1	REAL300004712551	0	59	0.0	-49.77	428.85	13.23	-36.54
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC1CCC2=CC=CC=C2C1	REAL300004712551	1	59	0.0	-52.43	429.03	13.07	-39.36
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC1=CC=C(OCC(C)C)C=C1	REAL300004712552	0	62	0.0	-47.19	466.50	13.03	-34.16
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC1=CC=C(OCC(C)C)C=C1	REAL300004712552	1	62	0.0	-48.13	460.40	13.42	-34.71
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC(C)=C(OC(F)F)C(C)=C1	REAL300004712553	0	56	0.0	-48.64	421.25	11.17	-37.47
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC(C)=C(OC(F)F)C(C)=C1	REAL300004712553	1	56	0.0	-49.54	417.30	11.69	-37.85
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC(C)CC1=CC=CC=C1OC	REAL300004712554	0	62	0.0	-48.31	453.33	12.70	-35.61
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC(C)CC1=CC=CC=C1OC	REAL300004712554	1	62	0.0	-48.15	455.53	13.04	-35.11
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CN1N=CC2=CC=CC=C21	REAL300004712555	0	52	0.0	-55.59	400.60	10.36	-45.23
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CN1N=CC2=CC=CC=C21	REAL300004712555	1	52	0.0	-48.73	398.68	11.35	-37.38
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C(C)C1=CC=C(OC)C=C1	REAL300004712556	0	56	0.0	-78.87	400.42	9.55	-69.32
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C(C)C1=CC=C(OC)C=C1	REAL300004712556	1	56	0.0	-48.81	410.30	11.28	-37.53
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=C2C=CC=CN2N=C1	REAL300004712557	0	49	0.0	-60.72	372.96	9.45	-51.27
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=C2C=CC=CN2N=C1	REAL300004712557	1	49	0.0	-55.49	364.73	10.27	-45.22
CCC1=C2NC=C(CC(=O)N(CCC(=O)[O-])CC3CCC[N@H+]3CC)C2=CC=C1	REAL300004712558	0	59	0.0	-47.03	445.56	12.67	-34.36
CCC1=C2NC=C(CC(=O)N(CCC(=O)[O-])CC3CCC[N@@H+]3CC)C2=CC=C1	REAL300004712558	1	59	0.0	-51.96	444.80	13.27	-38.69
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=C(S(N)(=O)=O)C(C)=C1	REAL300004712559	0	54	0.0	-65.18	412.90	5.32	-59.86
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=C(S(N)(=O)=O)C(C)=C1	REAL300004712559	1	54	0.0	-58.73	414.32	6.28	-52.45
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=CC(OC2CCCC2)=C1	REAL300004712560	0	60	0.0	-52.41	434.35	11.48	-40.93
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=CC(OC2CCCC2)=C1	REAL300004712560	1	60	0.0	-51.39	433.51	11.55	-39.84
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CSC(C2=COC=C2)=N1	REAL300004712561	0	49	0.0	-48.08	387.32	10.29	-37.79
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CSC(C2=COC=C2)=N1	REAL300004712561	1	49	0.0	-56.35	386.06	9.54	-46.81
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CCCCCC1=CC=CS1	REAL300004712562	0	58	0.0	-46.29	449.66	13.55	-32.74
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CCCCCC1=CC=CS1	REAL300004712562	1	58	0.0	-46.62	446.12	14.04	-32.58
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CN1C(=O)CCC2=CC=CC=C21	REAL300004712563	0	57	0.0	-55.86	428.05	11.72	-44.14
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CN1C(=O)CCC2=CC=CC=C21	REAL300004712563	1	57	0.0	-58.12	420.17	11.02	-47.10
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=C(SC)O1	REAL300004712564	0	47	0.0	-49.89	370.16	9.40	-40.49
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=C(SC)O1	REAL300004712564	1	47	0.0	-50.40	362.73	9.03	-41.37
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C(C)C1=CC=CC=C1F	REAL300004712565	0	52	0.0	-53.42	388.95	11.74	-41.68
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C(C)C1=CC=CC=C1F	REAL300004712565	1	52	0.0	-52.65	384.22	12.00	-40.65
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CCCC1CCCCC1	REAL300004712566	0	61	0.0	-42.04	427.27	12.66	-29.38
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CCCC1CCCCC1	REAL300004712566	1	61	0.0	-45.91	433.67	13.55	-32.36
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=C(OC(F)F)C=C1	REAL300004712567	0	50	0.0	-51.94	384.83	9.63	-42.31
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=C(OC(F)F)C=C1	REAL300004712567	1	50	0.0	-58.71	387.51	9.33	-49.38
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C(C)OC1=CC=C(Cl)C=C1C	REAL300004712568	0	56	0.0	-53.49	432.32	12.12	-41.37
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C(C)OC1=CC=C(Cl)C=C1C	REAL300004712568	1	56	0.0	-47.25	423.51	13.06	-34.19
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC2=C(CCCC2)S1	REAL300004712569	0	53	0.0	-51.84	400.93	11.13	-40.71
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC2=C(CCCC2)S1	REAL300004712569	1	53	0.0	-46.39	394.29	11.98	-34.41
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC2=C(CCC2)S1	REAL300004712570	0	50	0.0	-52.30	383.15	10.52	-41.78
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC2=C(CCC2)S1	REAL300004712570	1	50	0.0	-46.65	374.96	11.46	-35.19
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=C(C)C2=CC(OC)=CC=C2O1	REAL300004712571	0	56	0.0	-51.21	420.10	11.34	-39.87
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=C(C)C2=CC(OC)=CC=C2O1	REAL300004712571	1	56	0.0	-52.24	420.72	11.59	-40.65
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C=CC1=CC=C(C)C=C1	REAL300004712572	0	53	0.0	-51.49	403.15	12.09	-39.40
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C=CC1=CC=C(C)C=C1	REAL300004712572	1	53	0.0	-47.12	402.31	13.04	-34.08
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC(S(N)(=O)=O)=C(C)O1	REAL300004712573	0	51	0.0	-58.79	404.01	3.70	-55.09
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC(S(N)(=O)=O)=C(C)O1	REAL300004712573	1	51	0.0	-54.09	402.03	4.92	-49.17
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1CC1C1=CC=CC(F)=C1F	REAL300004712574	0	53	0.0	-52.79	411.25	11.98	-40.81
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1CC1C1=CC=CC(F)=C1F	REAL300004712574	1	53	0.0	-56.45	411.16	11.98	-44.47
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC2=CC=CC(F)=C2O1	REAL300004712575	0	49	0.0	-64.87	387.62	10.86	-54.01
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC2=CC=CC(F)=C2O1	REAL300004712575	1	49	0.0	-57.46	380.41	11.63	-45.83
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CSC1=CC=C(Cl)C=C1	REAL300004712576	0	50	0.0	-52.70	398.39	11.17	-41.53
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CSC1=CC=C(Cl)C=C1	REAL300004712576	1	50	0.0	-47.68	406.30	12.69	-34.99
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=C(NC(=O)C2CC2)S1	REAL300004712577	0	54	0.0	-63.71	415.32	8.72	-54.99
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=C(NC(=O)C2CC2)S1	REAL300004712577	1	54	0.0	-55.96	417.51	9.94	-46.02
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC(Cl)=C(Cl)N1	REAL300004712578	0	44	0.0	-50.84	367.51	9.49	-41.35
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC(Cl)=C(Cl)N1	REAL300004712578	1	44	0.0	-45.34	358.85	10.34	-35.00
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CCN1C=NC=N1	REAL300004712579	0	48	0.0	-52.19	370.69	10.72	-41.47
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CCN1C=NC=N1	REAL300004712579	1	48	0.0	-59.01	366.87	9.92	-49.09
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC(C2=CC=C(C)C=C2)=NN1	REAL300004712580	0	56	0.0	-51.97	419.47	11.82	-40.15
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC(C2=CC=C(C)C=C2)=NN1	REAL300004712580	1	56	0.0	-58.16	421.86	11.89	-46.27
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=NNC(C2=CC=C(C)C=C2)=C1	REAL300004712580	1	56	0.0	-49.25	423.98	11.85	-37.40
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=NNC(C2=CC=C(C)C=C2)=C1	REAL300004712580	1	56	0.0	-56.96	423.36	11.02	-45.94
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=C(CN2C=CC=N2)C=C1	REAL300004712581	0	56	0.0	-56.97	436.35	11.88	-45.09
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=C(CN2C=CC=N2)C=C1	REAL300004712581	1	56	0.0	-50.20	423.50	12.25	-37.95
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1CC(=O)N(C)C2=CC=CC=C21	REAL300004712582	0	57	0.0	-54.95	419.49	10.46	-44.49
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1CC(=O)N(C)C2=CC=CC=C21	REAL300004712582	1	57	0.0	-54.29	419.09	10.29	-44.00
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1CC2=CC=CC=C2S1	REAL300004712583	0	51	0.0	-53.33	392.70	11.63	-41.70
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1CC2=CC=CC=C2S1	REAL300004712583	1	51	0.0	-54.63	387.50	11.24	-43.39
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C=CC1=CC=CC2=CC=CC=C12	REAL300004712584	0	56	0.0	-54.36	424.50	13.23	-41.13
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C=CC1=CC=CC2=CC=CC=C12	REAL300004712584	1	56	0.0	-53.83	424.86	13.53	-40.30
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1CC(=O)NC2=CC(F)=CC=C21	REAL300004712585	0	54	0.0	-84.19	407.78	8.49	-75.70
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1CC(=O)NC2=CC(F)=CC=C21	REAL300004712585	1	54	0.0	-88.14	403.15	8.33	-79.81
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1CCN(S(C)(=O)=O)CC1	REAL300004712586	0	57	0.0	-55.53	430.26	7.07	-48.46
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1CCN(S(C)(=O)=O)CC1	REAL300004712586	1	57	0.0	-55.91	417.24	7.34	-48.57
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=C(SC(F)F)C=C1	REAL300004712587	0	50	0.0	-50.86	395.32	11.31	-39.55
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=C(SC(F)F)C=C1	REAL300004712587	1	50	0.0	-57.63	398.01	11.01	-46.62
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CCNC1=CC=CC=C1[N+](=O)[O-]	REAL300004712588	0	56	0.0	-54.95	431.48	11.11	-43.84
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CCNC1=CC=CC=C1[N+](=O)[O-]	REAL300004712588	1	56	0.0	-55.03	430.46	11.64	-43.39
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=C(C)N2N=C(C)C=C2N=C1	REAL300004712589	0	54	0.0	-63.97	415.43	10.13	-53.84
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=C(C)N2N=C(C)C=C2N=C1	REAL300004712589	1	54	0.0	-64.51	410.39	9.39	-55.12
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=C(NS(C)(=O)=O)C=C1	REAL300004712590	0	54	0.0	-55.89	430.71	6.67	-49.22
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=C(NS(C)(=O)=O)C=C1	REAL300004712590	1	54	0.0	-63.40	421.94	6.48	-56.92
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC(F)=CC=C1OC	REAL300004712591	0	50	0.0	-57.61	373.50	9.67	-47.94
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC(F)=CC=C1OC	REAL300004712591	1	50	0.0	-56.99	383.47	9.29	-47.70
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC1=CN(C2=CC=CC=C2)N=C1	REAL300004712592	0	56	0.0	-53.23	432.19	12.36	-40.87
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC1=CN(C2=CC=CC=C2)N=C1	REAL300004712592	1	56	0.0	-56.62	423.75	11.63	-44.99
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC1=C(C)OC(C2=CC=CC=C2)=N1	REAL300004712593	0	58	0.0	-46.07	439.95	10.04	-36.03
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC1=C(C)OC(C2=CC=CC=C2)=N1	REAL300004712593	1	58	0.0	-55.00	441.97	10.79	-44.21
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CN(CC2=CC=CC=C2)N=N1	REAL300004712594	0	55	0.0	-57.49	423.92	11.37	-46.12
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CN(CC2=CC=CC=C2)N=N1	REAL300004712594	1	55	0.0	-56.84	418.23	10.83	-46.01
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CCC1=CC=C(OC(F)F)C=C1	REAL300004712595	0	56	0.0	-51.55	434.02	11.56	-39.99
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CCC1=CC=C(OC(F)F)C=C1	REAL300004712595	1	56	0.0	-52.80	430.65	12.19	-40.61
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=NNC2=CC=C([N+](=O)[O-])C=C21	REAL300004712596	0	51	0.0	-51.05	398.44	10.53	-40.52
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=NNC2=CC=C([N+](=O)[O-])C=C21	REAL300004712596	1	51	0.0	-56.68	397.85	9.69	-46.99
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=C2C=C([N+](=O)[O-])C=CC2=NN1	REAL300004712596	1	51	0.0	-58.91	411.67	9.44	-49.47
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=C2C=C([N+](=O)[O-])C=CC2=NN1	REAL300004712596	1	51	0.0	-59.47	396.45	10.10	-49.37
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CN=C(C2=CC=CC=C2)S1	REAL300004712597	0	52	0.0	-47.74	401.74	11.09	-36.65
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CN=C(C2=CC=CC=C2)S1	REAL300004712597	1	52	0.0	-53.70	404.34	10.09	-43.61
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CNC(=O)CNC(C)=O	REAL300004712598	0	53	0.0	-53.76	411.00	4.30	-49.46
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CNC(=O)CNC(C)=O	REAL300004712598	1	53	0.0	-55.16	408.40	4.86	-50.30
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1CCCC(C(F)(F)F)C1	REAL300004712599	0	55	0.0	-46.44	399.41	11.28	-35.16
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1CCCC(C(F)(F)F)C1	REAL300004712599	1	55	0.0	-47.14	392.12	11.66	-35.48
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)COC1CCCCC1	REAL300004712600	0	56	0.0	-46.69	409.83	11.18	-35.51
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)COC1CCCCC1	REAL300004712600	1	56	0.0	-52.17	406.38	10.54	-41.63
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CCCOC	REAL300004712601	0	49	0.0	-45.90	368.70	8.17	-37.73
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CCCOC	REAL300004712601	1	49	0.0	-52.12	364.85	7.37	-44.75
CCOC(C)C(=O)N(CCC(=O)[O-])CC1CCC[N@@H+]1CC	REAL300004712602	0	49	0.0	-52.06	361.81	8.36	-43.70
CCOC(C)C(=O)N(CCC(=O)[O-])CC1CCC[N@H+]1CC	REAL300004712602	1	49	0.0	-53.86	367.41	8.93	-44.93
CCOCCCC(=O)N(CCC(=O)[O-])CC1CCC[N@@H+]1CC	REAL300004712603	0	52	0.0	-52.07	386.70	8.34	-43.73
CCOCCCC(=O)N(CCC(=O)[O-])CC1CCC[N@H+]1CC	REAL300004712603	1	52	0.0	-45.86	390.56	9.13	-36.73
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)COCCOC1=CC=CC=C1	REAL300004712604	0	57	0.0	-47.84	437.94	11.39	-36.45
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)COCCOC1=CC=CC=C1	REAL300004712604	1	57	0.0	-55.26	434.31	10.67	-44.59
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CCOC(C)C	REAL300004712605	0	52	0.0	-47.18	389.33	9.11	-38.07
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CCOC(C)C	REAL300004712605	1	52	0.0	-52.49	386.87	8.67	-43.82
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CCOCC1CCCO1	REAL300004712606	0	57	0.0	-49.63	426.03	8.76	-40.87
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CCOCC1CCCO1	REAL300004712606	1	57	0.0	-51.73	422.48	9.25	-42.48
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)COCC1=CC=CC(OC)=C1	REAL300004712607	0	57	0.0	-49.60	437.35	10.88	-38.72
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)COCC1=CC=CC(OC)=C1	REAL300004712607	1	57	0.0	-55.92	433.90	10.22	-45.70
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C(C)OCC1=CC=CC(OC)=C1	REAL300004712608	0	60	0.0	-56.95	451.14	11.03	-45.92
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C(C)OCC1=CC=CC(OC)=C1	REAL300004712608	1	60	0.0	-81.10	447.31	10.47	-70.63
CCOC1=CC=C(CCC(=O)N(CCC(=O)[O-])CC2CCC[N@@H+]2CC)C=C1	REAL300004712609	0	59	0.0	-49.66	442.75	12.83	-36.83
CCOC1=CC=C(CCC(=O)N(CCC(=O)[O-])CC2CCC[N@H+]2CC)C=C1	REAL300004712609	1	59	0.0	-48.50	446.12	12.20	-36.30
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C(C)CC1CCCCC1	REAL300004712610	0	61	0.0	-51.64	424.21	11.84	-39.80
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C(C)CC1CCCCC1	REAL300004712610	1	61	0.0	-45.74	423.93	12.86	-32.88
CCC(CC1CCCCC1)C(=O)N(CCC(=O)[O-])CC1CCC[N@@H+]1CC	REAL300004712611	0	64	0.0	-63.65	439.88	13.58	-50.07
CCC(CC1CCCCC1)C(=O)N(CCC(=O)[O-])CC1CCC[N@H+]1CC	REAL300004712611	1	64	0.0	-51.31	435.05	12.06	-39.25
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C(C)CC1CCCC1	REAL300004712612	0	58	0.0	-51.51	406.19	11.21	-40.30
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C(C)CC1CCCC1	REAL300004712612	1	58	0.0	-45.78	405.79	12.22	-33.56
CCC(CC1CCCC1)C(=O)N(CCC(=O)[O-])CC1CCC[N@@H+]1CC	REAL300004712613	0	61	0.0	-76.38	426.70	11.66	-64.72
CCC(CC1CCCC1)C(=O)N(CCC(=O)[O-])CC1CCC[N@H+]1CC	REAL300004712613	1	61	0.0	-75.42	412.58	11.20	-64.22
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CCC1=CN(C)N=C1C	REAL300004712614	0	55	0.0	-52.75	418.42	10.45	-42.30
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CCC1=CN(C)N=C1C	REAL300004712614	1	55	0.0	-52.12	414.86	10.94	-41.18
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC(C)C1=CC=CC=C1C	REAL300004712615	0	58	0.0	-44.83	415.70	12.67	-32.16
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC(C)C1=CC=CC=C1C	REAL300004712615	1	58	0.0	-51.67	416.29	12.22	-39.45
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CCC1CCOCC1	REAL300004712616	0	56	0.0	-45.94	406.84	9.90	-36.04
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CCC1CCOCC1	REAL300004712616	1	56	0.0	-47.47	403.31	10.39	-37.08
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC(C(C)C)=NO1	REAL300004712617	0	51	0.0	-60.25	384.17	9.04	-51.21
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC(C(C)C)=NO1	REAL300004712617	1	51	0.0	-50.84	377.17	9.37	-41.47
CCN1C=C(C(=O)N(CCC(=O)[O-])CC2CCC[N@@H+]2CC)C=N1	REAL300004712618	0	49	0.0	-58.59	364.00	7.92	-50.67
CCN1C=C(C(=O)N(CCC(=O)[O-])CC2CCC[N@H+]2CC)C=N1	REAL300004712618	1	49	0.0	-59.05	357.31	7.57	-51.48
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC1=CNC2=C(C)C=CC=C12	REAL300004712619	0	56	0.0	-52.12	426.50	11.86	-40.26
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC1=CNC2=C(C)C=CC=C12	REAL300004712619	1	56	0.0	-52.39	423.13	12.50	-39.89
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CCCCCC(C)C	REAL300004712620	0	60	0.0	-45.11	438.40	12.58	-32.53
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CCCCCC(C)C	REAL300004712620	1	60	0.0	-45.71	435.03	13.21	-32.50
CCCCCC(C)CC(=O)N(CCC(=O)[O-])CC1CCC[N@@H+]1CC	REAL300004712621	0	60	0.0	-45.83	431.99	13.03	-32.80
CCCCCC(C)CC(=O)N(CCC(=O)[O-])CC1CCC[N@H+]1CC	REAL300004712621	1	60	0.0	-45.04	434.31	12.52	-32.52
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=NC(C)=NC=C1Cl	REAL300004712622	0	47	0.0	-52.94	373.59	9.68	-43.26
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=NC(C)=NC=C1Cl	REAL300004712622	1	47	0.0	-43.61	361.20	9.71	-33.90
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1SCCC2=CC=CC=C21	REAL300004712623	0	54	0.0	-50.69	405.53	12.27	-38.42
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1SCCC2=CC=CC=C21	REAL300004712623	1	54	0.0	-47.26	398.14	12.76	-34.50
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=C(C)C=C(C)O1	REAL300004712624	0	49	0.0	-54.95	374.01	9.86	-45.09
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=C(C)C=C(C)O1	REAL300004712624	1	49	0.0	-55.91	365.00	9.57	-46.34
CCCCC(CC)CC(=O)N(CCC(=O)[O-])CC1CCC[N@@H+]1CC	REAL300004712625	0	60	0.0	-46.05	424.47	12.75	-33.30
CCCCC(CC)CC(=O)N(CCC(=O)[O-])CC1CCC[N@H+]1CC	REAL300004712625	1	60	0.0	-45.12	426.96	12.17	-32.95
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CNC(=O)N(C)C1=O	REAL300004712626	0	49	0.0	-63.91	373.48	5.94	-57.97
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CNC(=O)N(C)C1=O	REAL300004712626	1	49	0.0	-65.55	372.81	7.09	-58.46
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC2=C(C)C=C(F)C=C2N1	REAL300004712627	0	53	0.0	-55.47	398.90	11.18	-44.29
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC2=C(C)C=C(F)C=C2N1	REAL300004712627	1	53	0.0	-55.73	399.70	11.06	-44.67
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC2=C(C)C(C)=CC=C2N1	REAL300004712628	0	56	0.0	-54.91	409.37	11.65	-43.26
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC2=C(C)C(C)=CC=C2N1	REAL300004712628	1	56	0.0	-55.02	410.86	11.55	-43.47
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C=CSC	REAL300004712629	0	44	0.0	-53.78	346.61	8.49	-45.29
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C=CSC	REAL300004712629	1	44	0.0	-52.41	341.10	8.42	-43.99
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC(C)C1=CC=CC(F)=C1	REAL300004712630	0	55	0.0	-47.52	414.61	12.46	-35.06
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC(C)C1=CC=CC(F)=C1	REAL300004712630	1	55	0.0	-55.38	411.40	11.80	-43.58
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1CC1C1=C(F)C=CC=C1F	REAL300004712631	0	53	0.0	-47.44	406.11	12.65	-34.79
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1CC1C1=C(F)C=CC=C1F	REAL300004712631	1	53	0.0	-53.55	401.05	11.79	-41.76
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C(C)CCC1=CC=CC=C1F	REAL300004712632	0	58	0.0	-79.75	421.00	11.91	-67.84
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C(C)CCC1=CC=CC=C1F	REAL300004712632	1	58	0.0	-56.71	433.31	12.53	-44.18
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC2=CC=C(C(C)C)C=C2N1	REAL300004712633	0	59	0.0	-55.47	431.07	12.18	-43.29
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC2=CC=C(C(C)C)C=C2N1	REAL300004712633	1	59	0.0	-55.06	432.61	12.27	-42.79
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC1=CC2=CC=CC=C2NC1=O	REAL300004712634	0	55	0.0	-49.01	423.71	10.22	-38.79
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC1=CC2=CC=CC=C2NC1=O	REAL300004712634	1	55	0.0	-46.29	411.62	10.84	-35.45
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CS(=O)(=O)C(C)C	REAL300004712635	0	51	0.0	-53.72	393.57	6.72	-47.00
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CS(=O)(=O)C(C)C	REAL300004712635	1	51	0.0	-51.81	388.08	7.38	-44.43
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC(C)C1CC1	REAL300004712636	0	52	0.0	-45.02	381.59	11.15	-33.87
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC(C)C1CC1	REAL300004712636	1	52	0.0	-46.13	377.87	11.63	-34.50
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C=C(C)C1=CC=CC=C1Cl	REAL300004712637	0	53	0.0	-55.36	411.62	12.29	-43.07
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C=C(C)C1=CC=CC=C1Cl	REAL300004712637	1	53	0.0	-49.08	416.17	13.58	-35.50
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=C(N2C=CC=N2)C(F)=C1	REAL300004712638	0	53	0.0	-57.75	406.28	11.01	-46.74
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=C(N2C=CC=N2)C(F)=C1	REAL300004712638	1	53	0.0	-54.72	406.73	11.80	-42.92
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C(C)CSC	REAL300004712639	0	49	0.0	-71.57	363.23	8.79	-62.78
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C(C)CSC	REAL300004712639	1	49	0.0	-47.58	368.97	10.25	-37.33
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)COC1CCCCC1C	REAL300004712640	0	59	0.0	-46.50	427.55	11.94	-34.56
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)COC1CCCCC1C	REAL300004712640	1	59	0.0	-47.16	426.66	12.53	-34.63
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C=CC1=CN=C(C)S1	REAL300004712641	0	49	0.0	-54.09	388.08	9.15	-44.94
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C=CC1=CN=C(C)S1	REAL300004712641	1	49	0.0	-47.77	388.14	10.36	-37.41
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)COC1=CC=CC(Cl)=C1C	REAL300004712642	0	53	0.0	-47.27	416.41	12.23	-35.04
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)COC1=CC=CC(Cl)=C1C	REAL300004712642	1	53	0.0	-48.20	414.09	12.74	-35.46
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CCC1=NN=CN1C1=CC=CC=C1	REAL300004712643	0	58	0.0	-51.86	447.47	14.36	-37.50
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CCC1=NN=CN1C1=CC=CC=C1	REAL300004712643	1	58	0.0	-62.29	442.93	13.55	-48.74
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=C(C)C2=CC(F)=CC=C2S1	REAL300004712644	0	52	0.0	-52.90	405.12	11.56	-41.34
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=C(C)C2=CC(F)=CC=C2S1	REAL300004712644	1	52	0.0	-59.01	397.53	12.19	-46.82
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=NN(C2=CC=CC(F)=C2)C=C1	REAL300004712645	0	53	0.0	-56.62	406.36	11.29	-45.33
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=NN(C2=CC=CC(F)=C2)C=C1	REAL300004712645	1	53	0.0	-48.76	406.41	12.54	-36.22
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CN1C=CC2=CC=C(Cl)C=C21	REAL300004712646	0	53	0.0	-51.86	423.25	13.10	-38.76
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CN1C=CC2=CC=C(Cl)C=C21	REAL300004712646	1	53	0.0	-52.03	419.72	13.72	-38.31
CCOC(CC)C(=O)N(CCC(=O)[O-])CC1CCC[N@@H+]1CC	REAL300004712647	0	52	0.0	-51.75	378.00	9.06	-42.69
CCOC(CC)C(=O)N(CCC(=O)[O-])CC1CCC[N@H+]1CC	REAL300004712647	1	52	0.0	-53.00	377.98	9.02	-43.98
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC(C1CC1)C1CC1	REAL300004712648	0	56	0.0	-50.99	410.65	12.00	-38.99
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC(C1CC1)C1CC1	REAL300004712648	1	56	0.0	-51.28	408.26	11.89	-39.39
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=C(C)C2=C(C)C=CC(C)=C2O1	REAL300004712649	0	58	0.0	-51.38	425.28	13.14	-38.24
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=C(C)C2=C(C)C=CC(C)=C2O1	REAL300004712649	1	58	0.0	-49.51	421.56	12.61	-36.90
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC2=CC=CC(C)=C2O1	REAL300004712650	0	52	0.0	-58.87	395.36	11.04	-47.83
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC2=CC=CC(C)=C2O1	REAL300004712650	1	52	0.0	-51.03	393.79	12.19	-38.84
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC1=COC2=CC(C)=C(C)C=C12	REAL300004712651	0	58	0.0	-51.46	439.58	12.72	-38.74
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC1=COC2=CC(C)=C(C)C=C12	REAL300004712651	1	58	0.0	-51.23	436.21	13.36	-37.87
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC1=COC2=C(C)C(C)=CC=C12	REAL300004712652	0	58	0.0	-49.45	438.29	12.80	-36.65
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC1=COC2=C(C)C(C)=CC=C12	REAL300004712652	1	58	0.0	-51.38	436.24	13.36	-38.02
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC2=C(CCCCCC2)S1	REAL300004712653	0	59	0.0	-51.84	414.83	11.73	-40.11
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC2=C(CCCCCC2)S1	REAL300004712653	1	59	0.0	-52.14	418.66	11.65	-40.49
CCCC1=C(CC)C=C(C(=O)N(CCC(=O)[O-])CC2CCC[N@@H+]2CC)S1	REAL300004712654	0	58	0.0	-45.87	432.03	13.04	-32.83
CCCC1=C(CC)C=C(C(=O)N(CCC(=O)[O-])CC2CCC[N@H+]2CC)S1	REAL300004712654	1	58	0.0	-45.94	429.62	12.74	-33.20
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=C2NC(C)=C(C)C2=C1	REAL300004712655	0	56	0.0	-48.61	418.92	11.36	-37.25
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=C2NC(C)=C(C)C2=C1	REAL300004712655	1	56	0.0	-58.25	422.24	10.90	-47.35
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CSCC1=C(C)ON=C1C	REAL300004712656	0	55	0.0	-49.73	435.09	11.34	-38.39
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CSCC1=C(C)ON=C1C	REAL300004712656	1	55	0.0	-55.42	431.62	10.69	-44.73
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CSCC1=CC=CC(C)=C1	REAL300004712657	0	56	0.0	-47.94	441.41	13.32	-34.62
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CSCC1=CC=CC(C)=C1	REAL300004712657	1	56	0.0	-53.12	435.74	12.58	-40.54
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=NNC(=O)C2=CC=CC=C21	REAL300004712658	0	51	0.0	-52.99	384.83	9.05	-43.94
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=NNC(=O)C2=CC=CC=C21	REAL300004712658	1	51	0.0	-60.58	384.99	8.16	-52.42
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC2=C(F)C=CC=C2S1	REAL300004712659	0	49	0.0	-47.28	379.66	11.56	-35.72
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC2=C(F)C=CC=C2S1	REAL300004712659	1	49	0.0	-46.75	381.69	11.86	-34.89
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C=CC1=C(Cl)C=CC=C1Cl	REAL300004712660	0	50	0.0	-54.00	411.78	11.97	-42.03
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C=CC1=C(Cl)C=CC=C1Cl	REAL300004712660	1	50	0.0	-52.72	406.34	11.94	-40.78
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=C(C)N(C(C)C)C(C)=C1	REAL300004712661	0	59	0.0	-49.14	420.66	12.32	-36.82
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=C(C)N(C(C)C)C(C)=C1	REAL300004712661	1	59	0.0	-57.76	425.66	12.50	-45.26
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CCC1=CC=CO1	REAL300004712662	0	49	0.0	-54.18	373.14	9.58	-44.60
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CCC1=CC=CO1	REAL300004712662	1	49	0.0	-49.92	372.18	10.72	-39.20
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C=CC1=CC=C(C)C(Cl)=C1	REAL300004712663	0	53	0.0	-56.18	415.24	12.22	-43.96
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C=CC1=CC=C(C)C(Cl)=C1	REAL300004712663	1	53	0.0	-45.84	416.33	13.46	-32.38
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CCC1=CC=C(C2=CC=CC=C2)O1	REAL300004712664	0	59	0.0	-49.37	455.19	13.99	-35.38
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CCC1=CC=C(C2=CC=CC=C2)O1	REAL300004712664	1	59	0.0	-52.87	451.65	14.48	-38.39
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=NN(C2=CC=CC=C2)N=C1	REAL300004712665	0	52	0.0	-50.50	397.51	10.71	-39.79
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=NN(C2=CC=CC=C2)N=C1	REAL300004712665	1	52	0.0	-49.10	390.37	10.16	-38.94
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=CC(OC)=C1	REAL300004712666	0	50	0.0	-54.90	373.23	8.87	-46.03
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=CC(OC)=C1	REAL300004712666	1	50	0.0	-52.11	368.95	8.65	-43.46
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC1=CC=C(C2=CC=CC=C2)C=C1	REAL300004712667	0	59	0.0	-48.38	447.76	14.73	-33.65
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC1=CC=C(C2=CC=CC=C2)C=C1	REAL300004712667	1	59	0.0	-52.87	445.29	14.30	-38.57
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=C2OCOC2=C1	REAL300004712668	0	49	0.0	-56.09	369.71	8.25	-47.84
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=C2OCOC2=C1	REAL300004712668	1	49	0.0	-55.58	364.26	9.19	-46.39
CCCCCOC1=CC=C(C(=O)N(CCC(=O)[O-])CC2CCC[N@@H+]2CC)C=C1	REAL300004712669	0	62	0.0	-56.13	464.11	12.34	-43.79
CCCCCOC1=CC=C(C(=O)N(CCC(=O)[O-])CC2CCC[N@H+]2CC)C=C1	REAL300004712669	1	62	0.0	-46.50	461.43	12.65	-33.85
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=C([N+](=O)[O-])C=C1Cl	REAL300004712670	0	48	0.0	-52.16	377.23	10.26	-41.90
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=C([N+](=O)[O-])C=C1Cl	REAL300004712670	1	48	0.0	-52.33	381.75	10.48	-41.85
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC1CCCC1	REAL300004712671	0	52	0.0	-44.92	376.73	10.93	-33.99
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC1CCCC1	REAL300004712671	1	52	0.0	-45.99	366.03	11.18	-34.81
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC1=CC=C(Cl)C(Cl)=C1	REAL300004712672	0	49	0.0	-43.62	395.49	11.87	-31.75
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC1=CC=C(Cl)C(Cl)=C1	REAL300004712672	1	49	0.0	-49.91	399.42	12.67	-37.24
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC(C)=CC=C1C	REAL300004712673	0	52	0.0	-50.50	384.91	11.70	-38.80
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC(C)=CC=C1C	REAL300004712673	1	52	0.0	-54.15	385.38	10.73	-43.42
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC(C)=CC(C)=C1	REAL300004712674	0	52	0.0	-41.74	375.51	11.09	-30.65
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC(C)=CC(C)=C1	REAL300004712674	1	52	0.0	-50.75	389.83	11.05	-39.70
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=C(C2=CC=CC=C2)C=C1	REAL300004712675	0	56	0.0	-50.95	426.64	13.61	-37.34
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=C(C2=CC=CC=C2)C=C1	REAL300004712675	1	56	0.0	-51.83	412.32	13.93	-37.90
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC1=CC=C(Cl)C=C1	REAL300004712676	0	49	0.0	-46.90	390.27	11.83	-35.07
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC1=CC=C(Cl)C=C1	REAL300004712676	1	49	0.0	-47.92	384.17	12.22	-35.70
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CCC1CCCC1	REAL300004712677	0	55	0.0	-42.27	389.31	11.31	-30.96
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CCC1CCCC1	REAL300004712677	1	55	0.0	-45.90	395.73	12.19	-33.71
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC1=CC=C(F)C=C1	REAL300004712678	0	49	0.0	-47.56	379.95	11.38	-36.18
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC1=CC=C(F)C=C1	REAL300004712678	1	49	0.0	-48.58	373.85	11.76	-36.82
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=C([N+](=O)[O-])C(C)=C1	REAL300004712679	0	51	0.0	-59.93	390.43	10.92	-49.01
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=C([N+](=O)[O-])C(C)=C1	REAL300004712679	1	51	0.0	-54.03	385.31	11.88	-42.15
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=CS1	REAL300004712680	0	43	0.0	-45.54	326.74	9.13	-36.41
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=CS1	REAL300004712680	1	43	0.0	-45.82	329.25	9.41	-36.41
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC1=CC=C(Cl)C=C1Cl	REAL300004712681	0	49	0.0	-51.56	394.09	11.09	-40.47
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC1=CC=C(Cl)C=C1Cl	REAL300004712681	1	49	0.0	-45.65	398.71	12.26	-33.39
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C=CC1=CC=CC(C(F)(F)F)=C1	REAL300004712682	0	53	0.0	-51.69	419.92	12.07	-39.62
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C=CC1=CC=CC(C(F)(F)F)=C1	REAL300004712682	1	53	0.0	-50.86	420.27	12.37	-38.49
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=CC(C)=C1C	REAL300004712683	0	52	0.0	-49.87	377.87	11.61	-38.26
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=CC(C)=C1C	REAL300004712683	1	52	0.0	-44.99	374.34	10.91	-34.08
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC1=CC=C(OC)C(OC)=C1	REAL300004712684	0	57	0.0	-47.52	422.30	10.10	-37.42
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC1=CC=C(OC)C(OC)=C1	REAL300004712684	1	57	0.0	-52.20	426.24	10.89	-41.31
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC(SC)=CC=C1Cl	REAL300004712685	0	50	0.0	-50.21	398.06	11.95	-38.26
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC(SC)=CC=C1Cl	REAL300004712685	1	50	0.0	-49.14	386.09	11.89	-37.25
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC1=C(Cl)C=CC=C1Cl	REAL300004712686	0	49	0.0	-46.69	399.57	12.06	-34.63
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC1=C(Cl)C=CC=C1Cl	REAL300004712686	1	49	0.0	-49.27	394.67	12.14	-37.13
CCC1=CC=C(C(=O)N(CCC(=O)[O-])CC2CCC[N@H+]2CC)C=C1	REAL300004712687	0	52	0.0	-44.51	369.76	10.63	-33.88
CCC1=CC=C(C(=O)N(CCC(=O)[O-])CC2CCC[N@@H+]2CC)C=C1	REAL300004712687	1	52	0.0	-47.73	382.56	12.03	-35.70
CCCCC(CC)C(=O)N(CCC(=O)[O-])CC1CCC[N@@H+]1CC	REAL300004712688	0	57	0.0	-74.95	410.46	10.79	-64.16
CCCCC(CC)C(=O)N(CCC(=O)[O-])CC1CCC[N@H+]1CC	REAL300004712688	1	57	0.0	-75.83	396.02	10.37	-65.46
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)COCCOC	REAL300004712689	0	50	0.0	-47.97	383.77	7.79	-40.18
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)COCCOC	REAL300004712689	1	50	0.0	-54.07	378.10	7.12	-46.95
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C=CC1=CC=CC(Cl)=C1	REAL300004712690	0	50	0.0	-51.67	397.94	11.59	-40.08
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C=CC1=CC=CC(Cl)=C1	REAL300004712690	1	50	0.0	-50.88	398.30	11.89	-38.99
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C=CC1=CC=CC(OC)=C1	REAL300004712691	0	54	0.0	-53.50	410.70	10.37	-43.13
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C=CC1=CC=CC(OC)=C1	REAL300004712691	1	54	0.0	-52.87	411.04	10.67	-42.20
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C=CC1=CC=CC=C1[N+](=O)[O-]	REAL300004712692	0	52	0.0	-55.53	403.83	11.55	-43.98
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C=CC1=CC=CC=C1[N+](=O)[O-]	REAL300004712692	1	52	0.0	-54.10	405.01	11.93	-42.17
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=C(C)C=C1C	REAL300004712693	0	52	0.0	-54.10	387.35	10.95	-43.15
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=C(C)C=C1C	REAL300004712693	1	52	0.0	-54.19	385.37	10.73	-43.46
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC1=CC=CC=C1F	REAL300004712694	0	49	0.0	-45.91	378.77	11.19	-34.72
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC1=CC=CC=C1F	REAL300004712694	1	49	0.0	-51.25	374.39	11.78	-39.47
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=C(OC(F)(F)F)C=C1	REAL300004712695	0	50	0.0	-50.12	398.48	10.02	-40.10
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=C(OC(F)(F)F)C=C1	REAL300004712695	1	50	0.0	-55.57	394.25	9.55	-46.02
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=C(C)N(C2=CC=CC=C2)C(C)=C1	REAL300004712696	0	60	0.0	-50.52	450.01	14.59	-35.93
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=C(C)N(C2=CC=CC=C2)C(C)=C1	REAL300004712696	1	60	0.0	-57.87	455.41	14.74	-43.13
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)COC1=CC2=CC=CC=C2C=C1	REAL300004712697	0	56	0.0	-49.18	428.30	13.36	-35.82
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)COC1=CC2=CC=CC=C2C=C1	REAL300004712697	1	56	0.0	-55.08	419.88	12.55	-42.53
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CCSC1=CC=CC=C1	REAL300004712698	0	53	0.0	-45.55	403.79	12.17	-33.38
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CCSC1=CC=CC=C1	REAL300004712698	1	53	0.0	-53.19	411.27	12.14	-41.05
CCC1=CC=CC=C1OCC(=O)N(CCC(=O)[O-])CC1CCC[N@H+]1CC	REAL300004712699	0	56	0.0	-47.92	423.97	12.55	-35.37
CCC1=CC=CC=C1OCC(=O)N(CCC(=O)[O-])CC1CCC[N@@H+]1CC	REAL300004712699	1	56	0.0	-54.39	415.57	11.74	-42.65
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=C([N+](=O)[O-])S1	REAL300004712700	0	45	0.0	-59.56	367.09	9.33	-50.23
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=C([N+](=O)[O-])S1	REAL300004712700	1	45	0.0	-53.22	360.37	10.18	-43.04
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1COC2=CC=CC=C2O1	REAL300004712701	0	52	0.0	-51.90	391.16	10.20	-41.70
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1COC2=CC=CC=C2O1	REAL300004712701	1	52	0.0	-73.73	386.01	9.51	-64.22
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=NN2C(=N1)N=C(C)C=C2C	REAL300004712702	0	53	0.0	-70.71	413.87	12.42	-58.29
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=NN2C(=N1)N=C(C)C=C2C	REAL300004712702	1	53	0.0	-60.26	399.79	12.41	-47.85
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=C(C)C(S(N)(=O)=O)=C1	REAL300004712703	0	54	0.0	-59.09	413.04	5.34	-53.75
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=C(C)C(S(N)(=O)=O)=C1	REAL300004712703	1	54	0.0	-56.39	408.71	5.01	-51.38
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C=CC1=CN(C2=CC=CC=C2)N=C1	REAL300004712704	0	57	0.0	-59.34	440.47	12.32	-47.02
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C=CC1=CN(C2=CC=CC=C2)N=C1	REAL300004712704	1	57	0.0	-58.55	441.10	12.63	-45.92
CCC1=C(C=CC(=O)N(CCC(=O)[O-])CC2CCC[N@H+]2CC)C2=CC=CC=C2O1	REAL300004712705	0	59	0.0	-56.67	454.39	13.16	-43.51
CCC1=C(C=CC(=O)N(CCC(=O)[O-])CC2CCC[N@@H+]2CC)C2=CC=CC=C2O1	REAL300004712705	1	59	0.0	-55.48	455.02	13.46	-42.02
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=C(C)C(OC)=C1	REAL300004712706	0	53	0.0	-57.03	393.18	9.68	-47.35
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=C(C)C(OC)=C1	REAL300004712706	1	53	0.0	-50.15	394.54	10.67	-39.48
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CCC1=CC(OC)=CC(OC)=C1	REAL300004712707	0	60	0.0	-50.00	453.76	10.58	-39.42
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CCC1=CC(OC)=CC(OC)=C1	REAL300004712707	1	60	0.0	-55.93	450.49	9.95	-45.98
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC(Cl)=CC=C1F	REAL300004712708	0	46	0.0	-50.39	365.89	11.03	-39.36
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC(Cl)=CC=C1F	REAL300004712708	1	46	0.0	-47.25	357.20	11.02	-36.23
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1COC2=CC=C(Cl)C=C2C1	REAL300004712709	0	54	0.0	-50.61	419.95	11.37	-39.24
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1COC2=CC=C(Cl)C=C2C1	REAL300004712709	1	54	0.0	-55.11	408.30	10.57	-44.54
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC(C2=CSC(C)=N2)=CN1	REAL300004712710	0	53	0.0	-52.42	420.99	10.03	-42.39
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC(C2=CSC(C)=N2)=CN1	REAL300004712710	1	53	0.0	-46.77	414.01	10.78	-35.99
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=C(C)OC(C2=CC=CC=C2)=N1	REAL300004712711	0	55	0.0	-59.76	425.87	10.80	-48.96
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=C(C)OC(C2=CC=CC=C2)=N1	REAL300004712711	1	55	0.0	-59.35	417.87	10.63	-48.72
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CSC(C)(C)C	REAL300004712712	0	52	0.0	-45.93	392.75	10.66	-35.27
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CSC(C)(C)C	REAL300004712712	1	52	0.0	-47.31	390.45	11.20	-36.11
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=C(S(C)(=O)=O)C=C1	REAL300004712713	0	52	0.0	-55.30	406.80	7.64	-47.66
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=C(S(C)(=O)=O)C=C1	REAL300004712713	1	52	0.0	-57.38	400.32	8.13	-49.25
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=C(CS(C)(=O)=O)C=C1	REAL300004712714	0	55	0.0	-58.72	431.17	8.30	-50.42
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=C(CS(C)(=O)=O)C=C1	REAL300004712714	1	55	0.0	-60.18	424.74	8.79	-51.39
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CSCC1=CC=CC(Cl)=C1	REAL300004712715	0	53	0.0	-47.09	434.52	13.08	-34.01
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CSCC1=CC=CC(Cl)=C1	REAL300004712715	1	53	0.0	-53.33	431.07	12.42	-40.91
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CSCC1=CC=C(Cl)C=C1	REAL300004712716	0	53	0.0	-47.39	434.52	13.09	-34.30
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CSCC1=CC=C(Cl)C=C1	REAL300004712716	1	53	0.0	-52.52	431.07	12.43	-40.09
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC2=C(CCC(C)C2)S1	REAL300004712717	0	56	0.0	-52.96	405.93	11.00	-41.96
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC2=C(CCC(C)C2)S1	REAL300004712717	1	56	0.0	-53.27	412.35	11.42	-41.85
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=C(CN2C=CC=N2)O1	REAL300004712718	0	53	0.0	-55.75	406.85	9.78	-45.97
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=C(CN2C=CC=N2)O1	REAL300004712718	1	53	0.0	-50.16	410.67	11.07	-39.09
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC1CCOC1	REAL300004712719	0	50	0.0	-51.81	364.03	7.58	-44.23
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC1CCOC1	REAL300004712719	1	50	0.0	-52.02	364.45	7.55	-44.47
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC1=CCCCC1	REAL300004712720	0	53	0.0	-46.22	389.22	11.40	-34.82
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC1=CCCCC1	REAL300004712720	1	53	0.0	-51.49	380.84	10.67	-40.82
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1CCCN(C2=NC=CC=N2)C1	REAL300004712721	0	59	0.0	-54.54	437.88	10.25	-44.29
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1CCCN(C2=NC=CC=N2)C1	REAL300004712721	1	59	0.0	-54.17	418.03	11.16	-43.01
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CNC(=O)C1CC1	REAL300004712722	0	50	0.0	-52.87	382.84	7.40	-45.47
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CNC(=O)C1CC1	REAL300004712722	1	50	0.0	-53.71	380.53	7.91	-45.80
CCC(=O)NCC(=O)N(CCC(=O)[O-])CC1CCC[N@H+]1CC	REAL300004712723	0	49	0.0	-52.96	372.33	6.63	-46.33
CCC(=O)NCC(=O)N(CCC(=O)[O-])CC1CCC[N@@H+]1CC	REAL300004712723	1	49	0.0	-54.58	370.00	7.17	-47.41
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)COC1=CC=CC(C(C)C)=C1	REAL300004712724	0	59	0.0	-47.82	442.46	12.99	-34.83
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)COC1=CC=CC(C(C)C)=C1	REAL300004712724	1	59	0.0	-54.01	434.08	12.19	-41.82
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C(C)OC1=CC=CC(C(C)C)=C1	REAL300004712725	0	62	0.0	-78.99	456.17	12.88	-66.11
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C(C)OC1=CC=CC(C(C)C)=C1	REAL300004712725	1	62	0.0	-47.10	449.46	13.78	-33.32
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C(C)OC1=CC=CC(F)=C1	REAL300004712726	0	53	0.0	-55.69	405.69	11.28	-44.41
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C(C)OC1=CC=CC(F)=C1	REAL300004712726	1	53	0.0	-83.57	396.22	10.61	-72.96
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C(C)NC(=O)C1CCCC1	REAL300004712727	0	59	0.0	-62.03	428.02	8.56	-53.47
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C(C)NC(=O)C1CCCC1	REAL300004712727	1	59	0.0	-58.43	422.85	8.42	-50.01
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=C(CNC(N)=O)C=C1	REAL300004712728	0	55	0.0	-52.61	421.27	6.32	-46.29
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=C(CNC(N)=O)C=C1	REAL300004712728	1	55	0.0	-59.81	415.65	5.67	-54.14
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CCC1=CC=CS1	REAL300004712729	0	49	0.0	-52.50	382.61	10.56	-41.94
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CCC1=CC=CS1	REAL300004712729	1	49	0.0	-48.63	381.62	11.70	-36.93
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=C(C)C2=C(CCCC2=O)N1	REAL300004712730	0	56	0.0	-51.92	415.17	10.82	-41.10
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=C(C)C2=C(CCCC2=O)N1	REAL300004712730	1	56	0.0	-56.15	409.16	9.78	-46.37
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=C(C2CCCCC2)C=C1	REAL300004712731	0	62	0.0	-48.77	454.37	14.03	-34.74
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=C(C2CCCCC2)C=C1	REAL300004712731	1	62	0.0	-54.59	442.32	13.25	-41.34
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=C(SC)C=C1	REAL300004712732	0	50	0.0	-49.82	392.63	11.23	-38.59
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=C(SC)C=C1	REAL300004712732	1	50	0.0	-56.15	388.41	10.77	-45.38
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC1=CC(C(C)=O)=CC=C1OC	REAL300004712733	0	58	0.0	-51.34	442.72	10.94	-40.40
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC1=CC(C(C)=O)=CC=C1OC	REAL300004712733	1	58	0.0	-50.49	437.57	11.52	-38.97
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC1=CC=C2CCCCC2=C1	REAL300004712734	0	59	0.0	-46.91	436.24	13.80	-33.11
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC1=CC=C2CCCCC2=C1	REAL300004712734	1	59	0.0	-52.91	427.62	12.92	-39.99
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CCSC1=CC=C(C)C(C)=C1	REAL300004712735	0	59	0.0	-48.27	451.95	13.64	-34.63
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CCSC1=CC=C(C)C(C)=C1	REAL300004712735	1	59	0.0	-49.14	448.58	14.27	-34.87
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=C(COC)C=C1	REAL300004712736	0	53	0.0	-48.31	401.21	9.83	-38.48
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=C(COC)C=C1	REAL300004712736	1	53	0.0	-49.03	394.72	10.32	-38.71
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)COCC1=CC=CC=C1	REAL300004712737	0	53	0.0	-48.81	410.05	11.59	-37.22
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)COCC1=CC=CC=C1	REAL300004712737	1	53	0.0	-47.96	404.47	12.11	-35.85
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC2=CC(F)=CC=C2S1	REAL300004712738	0	49	0.0	-46.79	379.66	11.58	-35.21
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC2=CC(F)=CC=C2S1	REAL300004712738	1	49	0.0	-47.04	383.90	11.77	-35.27
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=C(C2=CC=CC=C2F)O1	REAL300004712739	0	53	0.0	-56.66	410.45	12.80	-43.86
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=C(C2=CC=CC=C2F)O1	REAL300004712739	1	53	0.0	-49.90	413.53	13.07	-36.83
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CSC(C2CC2)=N1	REAL300004712740	0	49	0.0	-56.77	388.58	10.42	-46.35
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CSC(C2CC2)=N1	REAL300004712740	1	49	0.0	-51.60	380.73	11.18	-40.42
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=CC(CS(N)(=O)=O)=C1	REAL300004712741	0	54	0.0	-61.92	418.28	5.04	-56.88
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=CC(CS(N)(=O)=O)=C1	REAL300004712741	1	54	0.0	-62.83	417.60	5.01	-57.82
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=C(C2=CC=CC=C2)N1	REAL300004712742	0	54	0.0	-55.78	399.71	11.58	-44.20
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=C(C2=CC=CC=C2)N1	REAL300004712742	1	54	0.0	-48.41	403.51	12.88	-35.53
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CN(C2=CC=CC=C2F)N=C1	REAL300004712743	0	53	0.0	-65.46	401.47	10.52	-54.94
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CN(C2=CC=CC=C2F)N=C1	REAL300004712743	1	53	0.0	-64.97	402.81	10.61	-54.36
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=NC(C(C)C)=NC=C1Cl	REAL300004712744	0	53	0.0	-53.35	414.15	10.86	-42.49
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=NC(C(C)C)=NC=C1Cl	REAL300004712744	1	53	0.0	-44.13	400.10	10.86	-33.27
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CCCCOC	REAL300004712745	0	52	0.0	-47.05	390.20	8.95	-38.10
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CCCCOC	REAL300004712745	1	52	0.0	-47.91	386.65	9.44	-38.47
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C(C)OC1=CC=CC(C(C)=O)=C1	REAL300004712746	0	58	0.0	-57.49	440.44	11.70	-45.79
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C(C)OC1=CC=CC(C(C)=O)=C1	REAL300004712746	1	58	0.0	-91.77	432.58	11.04	-80.73
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1COC2=CC=CC=C21	REAL300004712747	0	51	0.0	-55.97	380.24	9.44	-46.53
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1COC2=CC=CC=C21	REAL300004712747	1	51	0.0	-55.74	380.13	9.48	-46.26
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=COC2=CC=CC=C12	REAL300004712748	0	49	0.0	-53.62	372.14	11.05	-42.57
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=COC2=CC=CC=C12	REAL300004712748	1	49	0.0	-44.81	360.03	10.16	-34.65
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CCCNC(=O)C1=CC=CC=C1	REAL300004712749	0	59	0.0	-54.26	451.34	10.41	-43.85
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CCCNC(=O)C1=CC=CC=C1	REAL300004712749	1	59	0.0	-55.80	447.98	11.05	-44.75
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC(Cl)=C2OCCOC2=C1	REAL300004712750	0	52	0.0	-57.16	400.43	9.09	-48.07
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC(Cl)=C2OCCOC2=C1	REAL300004712750	1	52	0.0	-56.52	399.86	9.04	-47.48
CCC1=CC=C(CCC(=O)N(CCC(=O)[O-])CC2CCC[N@H+]2CC)C=C1	REAL300004712751	0	58	0.0	-47.24	437.65	13.42	-33.82
CCC1=CC=C(CCC(=O)N(CCC(=O)[O-])CC2CCC[N@@H+]2CC)C=C1	REAL300004712751	1	58	0.0	-48.16	434.27	14.05	-34.11
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CNC(=O)C(C)(C)C	REAL300004712752	0	55	0.0	-51.13	400.99	7.60	-43.53
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CNC(=O)C(C)(C)C	REAL300004712752	1	55	0.0	-54.33	408.46	8.41	-45.92
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC(Cl)=C2OCOC2=C1	REAL300004712753	0	49	0.0	-58.99	387.22	8.84	-50.15
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC(Cl)=C2OCOC2=C1	REAL300004712753	1	49	0.0	-52.79	387.74	9.82	-42.97
CCCCC1=CC=C(CC(=O)N(CCC(=O)[O-])CC2CCC[N@@H+]2CC)C=C1	REAL300004712754	0	61	0.0	-47.52	453.35	14.70	-32.82
CCCCC1=CC=C(CC(=O)N(CCC(=O)[O-])CC2CCC[N@H+]2CC)C=C1	REAL300004712754	1	61	0.0	-46.58	459.43	14.31	-32.27
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC2=CC=CC=C2C(=O)N1	REAL300004712755	0	52	0.0	-68.05	399.58	10.10	-57.95
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC2=CC=CC=C2C(=O)N1	REAL300004712755	1	52	0.0	-67.18	387.70	11.30	-55.88
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=C(S(C)=O)C=C1	REAL300004712756	0	51	0.0	-65.37	397.62	8.70	-56.67
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=C(S(C)=O)C=C1	REAL300004712756	1	51	0.0	-49.80	391.92	9.19	-40.61
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=C(C)C2=CC(F)=CC=C2O1	REAL300004712757	0	52	0.0	-49.37	397.03	12.12	-37.25
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=C(C)C2=CC(F)=CC=C2O1	REAL300004712757	1	52	0.0	-50.63	397.67	12.37	-38.26
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=C(C)C2=CC=CC(F)=C2O1	REAL300004712758	0	52	0.0	-56.76	396.97	12.13	-44.63
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=C(C)C2=CC=CC(F)=C2O1	REAL300004712758	1	52	0.0	-56.35	391.20	11.53	-44.82
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CCC1=CSC=C1	REAL300004712759	0	49	0.0	-46.37	385.74	11.07	-35.30
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CCC1=CSC=C1	REAL300004712759	1	49	0.0	-52.74	381.46	10.27	-42.47
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1CCOCC1	REAL300004712760	0	50	0.0	-47.31	359.70	8.00	-39.31
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1CCOCC1	REAL300004712760	1	50	0.0	-48.23	353.73	8.50	-39.73
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1C2CC3CC(C2)CC1C3	REAL300004712761	0	60	0.0	-79.06	389.42	10.76	-68.30
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1C2CC3CC(C2)CC1C3	REAL300004712761	1	60	0.0	-52.05	397.81	11.36	-40.69
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=C2NC(=O)COC2=C1	REAL300004712762	0	52	0.0	-57.46	394.87	6.88	-50.58
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=C2NC(=O)COC2=C1	REAL300004712762	1	52	0.0	-51.76	395.64	7.87	-43.89
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CSC1=CC=C2CCCC2=C1	REAL300004712763	0	57	0.0	-47.60	437.42	13.58	-34.02
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CSC1=CC=C2CCCC2=C1	REAL300004712763	1	57	0.0	-53.98	429.01	12.85	-41.13
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)COC1=NOC(C)=C1	REAL300004712764	0	49	0.0	-52.20	382.11	8.03	-44.17
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)COC1=NOC(C)=C1	REAL300004712764	1	49	0.0	-59.69	373.70	7.22	-52.47
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CCSC1=CC=C(C)C=C1	REAL300004712765	0	56	0.0	-47.96	434.97	13.11	-34.85
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CCSC1=CC=C(C)C=C1	REAL300004712765	1	56	0.0	-48.93	431.59	13.74	-35.19
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=C(C)OC(C)=C1	REAL300004712766	0	49	0.0	-53.38	360.20	9.05	-44.33
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=C(C)OC(C)=C1	REAL300004712766	1	49	0.0	-58.41	361.43	10.12	-48.29
CCCCOC1=CC=C(C(=O)N(CCC(=O)[O-])CC2CCC[N@@H+]2CC)C=C1	REAL300004712767	0	59	0.0	-56.06	442.61	11.57	-44.49
CCCCOC1=CC=C(C(=O)N(CCC(=O)[O-])CC2CCC[N@H+]2CC)C=C1	REAL300004712767	1	59	0.0	-46.49	439.93	11.87	-34.62
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CCSC1=CC=CC=C1Cl	REAL300004712768	0	53	0.0	-49.86	428.75	13.03	-36.83
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CCSC1=CC=CC=C1Cl	REAL300004712768	1	53	0.0	-50.59	425.20	13.52	-37.07
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)COC1=CC(C)=CC=C1C	REAL300004712769	0	56	0.0	-47.99	423.76	12.47	-35.52
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)COC1=CC(C)=CC=C1C	REAL300004712769	1	56	0.0	-54.61	415.35	11.66	-42.95
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)COC1=CC=C(C)C(C)=C1	REAL300004712770	0	56	0.0	-48.43	420.65	12.30	-36.13
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)COC1=CC=C(C)C(C)=C1	REAL300004712770	1	56	0.0	-47.81	417.31	12.84	-34.97
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)COC1=CC(C)=CC=C1C(C)C	REAL300004712771	0	62	0.0	-47.98	462.30	13.72	-34.26
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)COC1=CC(C)=CC=C1C(C)C	REAL300004712771	1	62	0.0	-47.48	458.94	14.26	-33.22
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CCSC1=CC=C(Cl)C=C1	REAL300004712772	0	53	0.0	-47.06	430.29	12.95	-34.11
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CCSC1=CC=C(Cl)C=C1	REAL300004712772	1	53	0.0	-48.23	426.91	13.59	-34.64
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)COC1=CC=CC=C1F	REAL300004712773	0	50	0.0	-49.51	388.50	11.15	-38.36
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)COC1=CC=CC=C1F	REAL300004712773	1	50	0.0	-48.32	385.12	11.68	-36.64
CCC1=CC=C(OCC(=O)N(CCC(=O)[O-])CC2CCC[N@H+]2CC)C=C1	REAL300004712774	0	56	0.0	-47.91	425.16	12.53	-35.38
CCC1=CC=C(OCC(=O)N(CCC(=O)[O-])CC2CCC[N@@H+]2CC)C=C1	REAL300004712774	1	56	0.0	-48.69	422.86	13.04	-35.65
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=C(C)N(C2CC2)C(C)=C1	REAL300004712775	0	57	0.0	-55.34	412.09	11.58	-43.76
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=C(C)N(C2CC2)C(C)=C1	REAL300004712775	1	57	0.0	-55.45	411.94	11.46	-43.99
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC(OC)=C2OCCOC2=C1	REAL300004712776	0	56	0.0	-52.54	402.66	8.07	-44.47
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC(OC)=C2OCCOC2=C1	REAL300004712776	1	56	0.0	-52.51	405.92	8.19	-44.32
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=C(C)OC=C1	REAL300004712777	0	46	0.0	-51.73	333.74	8.18	-43.55
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=C(C)OC=C1	REAL300004712777	1	46	0.0	-57.59	350.43	9.58	-48.01
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CN1C=CC(=O)NC1=O	REAL300004712778	0	49	0.0	-62.77	372.00	5.98	-56.79
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CN1C=CC(=O)NC1=O	REAL300004712778	1	49	0.0	-50.02	371.55	7.60	-42.42
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC1C=CCC1	REAL300004712779	0	50	0.0	-52.03	367.30	10.14	-41.89
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC1C=CCC1	REAL300004712779	1	50	0.0	-51.62	364.77	10.12	-41.50
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C(C)NC(=O)C1=COC=C1	REAL300004712780	0	53	0.0	-70.74	400.18	6.58	-64.16
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C(C)NC(=O)C1=COC=C1	REAL300004712780	1	53	0.0	-67.26	403.64	6.75	-60.51
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=C(C)C(NC(C)=O)=C1	REAL300004712781	0	56	0.0	-57.94	412.35	8.96	-48.98
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=C(C)C(NC(C)=O)=C1	REAL300004712781	1	56	0.0	-50.66	419.55	10.38	-40.28
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CN(C)S(C)(=O)=O	REAL300004712782	0	50	0.0	-52.55	387.72	5.65	-46.90
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CN(C)S(C)(=O)=O	REAL300004712782	1	50	0.0	-50.64	388.79	6.11	-44.53
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CCCNC(=O)C1CC1	REAL300004712783	0	56	0.0	-53.63	426.65	9.03	-44.60
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CCCNC(=O)C1CC1	REAL300004712783	1	56	0.0	-54.44	423.10	9.52	-44.92
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C(C)SC1=CC=C(OC)C=C1	REAL300004712784	0	57	0.0	-51.05	437.59	11.78	-39.27
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C(C)SC1=CC=C(OC)C=C1	REAL300004712784	1	57	0.0	-56.00	437.61	10.85	-45.15
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C(C)SC1=CC=CC=C1Cl	REAL300004712785	0	53	0.0	-53.52	417.08	11.93	-41.59
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C(C)SC1=CC=CC=C1Cl	REAL300004712785	1	53	0.0	-51.63	410.81	11.73	-39.90
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CCC1=CC=C(C2=CC=CC=C2)N1	REAL300004712786	0	60	0.0	-56.08	455.20	12.77	-43.31
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CCC1=CC=C(C2=CC=CC=C2)N1	REAL300004712786	1	60	0.0	-51.74	454.20	13.91	-37.83
CCSCC1=CC=C(C(=O)N(CCC(=O)[O-])CC2CCC[N@@H+]2CC)C=C1	REAL300004712787	0	56	0.0	-55.38	428.12	12.23	-43.15
CCSCC1=CC=C(C(=O)N(CCC(=O)[O-])CC2CCC[N@H+]2CC)C=C1	REAL300004712787	1	56	0.0	-52.11	440.17	12.99	-39.12
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC2=CC=CC(OC)=C2OC1	REAL300004712788	0	56	0.0	-61.64	412.77	9.76	-51.88
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC2=CC=CC(OC)=C2OC1	REAL300004712788	1	56	0.0	-50.31	400.59	10.35	-39.96
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CNC(=O)CC(C)(C)C	REAL300004712789	0	58	0.0	-52.74	427.73	8.60	-44.14
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CNC(=O)CC(C)(C)C	REAL300004712789	1	58	0.0	-53.20	423.22	9.05	-44.15
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CN1C=CC2=CC=CC=C21	REAL300004712790	0	53	0.0	-48.06	403.50	12.60	-35.46
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CN1C=CC2=CC=CC=C21	REAL300004712790	1	53	0.0	-51.14	403.00	13.21	-37.93
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CCCOC1=CC=CC(F)=C1	REAL300004712791	0	56	0.0	-48.63	431.14	11.63	-37.00
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CCCOC1=CC=CC(F)=C1	REAL300004712791	1	56	0.0	-49.13	427.77	12.26	-36.87
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=CC(OCCOC)=C1	REAL300004712792	0	57	0.0	-56.54	428.71	9.07	-47.47
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=CC(OCCOC)=C1	REAL300004712792	1	57	0.0	-53.65	424.43	8.85	-44.80
CCCC(=O)N1CCCC(C(=O)N(CCC(=O)[O-])CC2CCC[N@@H+]2CC)C1	REAL300004712793	0	62	0.0	-47.72	439.71	11.25	-36.47
CCCC(=O)N1CCCC(C(=O)N(CCC(=O)[O-])CC2CCC[N@H+]2CC)C1	REAL300004712793	1	62	0.0	-46.23	437.96	10.55	-35.68
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CN1C=C([N+](=O)[O-])C=CC1=O	REAL300004712794	0	51	0.0	-59.24	395.49	9.37	-49.87
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CN1C=C([N+](=O)[O-])C=CC1=O	REAL300004712794	1	51	0.0	-48.62	395.28	11.00	-37.62
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C=C(C1CC1)C1CC1	REAL300004712795	0	54	0.0	-51.90	404.71	12.02	-39.88
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C=C(C1CC1)C1CC1	REAL300004712795	1	54	0.0	-43.24	388.78	11.92	-31.32
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=C(C)N(C2=CC=CC(C)=C2)N=N1	REAL300004712796	0	58	0.0	-66.58	436.40	11.08	-55.50
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=C(C)N(C2=CC=CC(C)=C2)N=N1	REAL300004712796	1	58	0.0	-61.28	435.69	12.30	-48.98
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC(C)C1=CC=C(F)C=C1	REAL300004712797	0	55	0.0	-48.17	414.57	12.46	-35.71
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC(C)C1=CC=C(F)C=C1	REAL300004712797	1	55	0.0	-53.28	411.39	11.80	-41.48
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C=C(C)C1=CC=C(F)C=C1	REAL300004712798	0	53	0.0	-53.77	407.83	12.00	-41.77
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C=C(C)C1=CC=C(F)C=C1	REAL300004712798	1	53	0.0	-52.38	402.15	11.86	-40.52
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CCC1=CC2=CC=CC=C2C=C1	REAL300004712799	0	58	0.0	-54.32	446.16	13.99	-40.33
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CCC1=CC2=CC=CC=C2C=C1	REAL300004712799	1	58	0.0	-54.87	437.20	13.58	-41.29
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C(C)OCC1=CC=CC=C1	REAL300004712800	0	56	0.0	-55.29	427.32	11.97	-43.32
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C(C)OCC1=CC=CC=C1	REAL300004712800	1	56	0.0	-48.35	412.15	12.33	-36.02
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1COC2=CC(OC)=CC=C2C1	REAL300004712801	0	58	0.0	-51.13	435.33	10.21	-40.92
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1COC2=CC(OC)=CC=C2C1	REAL300004712801	1	58	0.0	-53.88	414.22	10.32	-43.56
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)COCCC1=CC=CC=C1	REAL300004712802	0	56	0.0	-46.88	429.51	12.43	-34.45
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)COCCC1=CC=CC=C1	REAL300004712802	1	56	0.0	-53.53	425.88	11.70	-41.83
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC1=C(C)OC(C2=CC=CO2)=N1	REAL300004712803	0	55	0.0	-59.27	421.22	7.23	-52.04
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC1=C(C)OC(C2=CC=CO2)=N1	REAL300004712803	1	55	0.0	-60.83	425.09	8.71	-52.12
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=CC(COC)=C1	REAL300004712804	0	53	0.0	-53.70	395.04	9.11	-44.59
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=CC(COC)=C1	REAL300004712804	1	53	0.0	-52.88	394.55	9.07	-43.81
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CN(C)C2=CC=CC=C12	REAL300004712805	0	53	0.0	-51.60	400.52	11.40	-40.20
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CN(C)C2=CC=CC=C12	REAL300004712805	1	53	0.0	-47.37	400.00	12.16	-35.21
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC1=CC=C(OC(F)F)C=C1	REAL300004712806	0	53	0.0	-50.54	412.80	10.89	-39.65
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC1=CC=C(OC(F)F)C=C1	REAL300004712806	1	53	0.0	-51.67	406.70	11.28	-40.39
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=C(C)C2=C(F)C=CC=C2S1	REAL300004712807	0	52	0.0	-53.36	402.46	11.50	-41.86
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=C(C)C2=C(F)C=CC=C2S1	REAL300004712807	1	52	0.0	-47.77	394.19	12.42	-35.35
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=C(C)SC(C)=C1	REAL300004712808	0	49	0.0	-48.66	373.85	11.01	-37.65
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=C(C)SC(C)=C1	REAL300004712808	1	49	0.0	-56.37	379.64	11.19	-45.18
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CSC(C2=CC=CC=C2)=N1	REAL300004712809	0	52	0.0	-48.01	405.06	12.31	-35.70
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CSC(C2=CC=CC=C2)=N1	REAL300004712809	1	52	0.0	-50.80	401.66	12.53	-38.27
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CSC1=CC=C(F)C(F)=C1	REAL300004712810	0	50	0.0	-49.92	404.55	11.79	-38.13
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CSC1=CC=C(F)C(F)=C1	REAL300004712810	1	50	0.0	-52.52	396.16	11.06	-41.46
CCC1=CC=C(C(=O)N(CCC(=O)[O-])CC2CCC[N@H+]2CC)S1	REAL300004712811	0	49	0.0	-51.33	380.56	10.07	-41.26
CCC1=CC=C(C(=O)N(CCC(=O)[O-])CC2CCC[N@@H+]2CC)S1	REAL300004712811	1	49	0.0	-45.54	373.83	10.92	-34.62
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC1=CC(C)=CC=C1OC	REAL300004712812	0	56	0.0	-49.64	423.07	11.19	-38.45
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC1=CC(C)=CC=C1OC	REAL300004712812	1	56	0.0	-49.83	418.66	11.78	-38.05
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC1=CC=C(C)C=C1	REAL300004712813	0	52	0.0	-46.78	394.95	11.99	-34.79
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC1=CC=C(C)C=C1	REAL300004712813	1	52	0.0	-47.82	388.85	12.37	-35.45
CCC1=C(C(=O)N(CCC(=O)[O-])CC2CCC[N@H+]2CC)SN=N1	REAL300004712814	0	47	0.0	-55.52	358.89	7.16	-48.36
CCC1=C(C(=O)N(CCC(=O)[O-])CC2CCC[N@@H+]2CC)SN=N1	REAL300004712814	1	47	0.0	-48.98	360.85	8.42	-40.56
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C=CC1=CC(C)=CC=C1OC	REAL300004712815	0	57	0.0	-54.35	430.95	11.11	-43.24
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C=CC1=CC(C)=CC=C1OC	REAL300004712815	1	57	0.0	-53.87	431.31	11.41	-42.46
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C(C)OC1=CC(C)=CC=C1Cl	REAL300004712816	0	56	0.0	-53.39	428.92	11.95	-41.44
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C(C)OC1=CC(C)=CC=C1Cl	REAL300004712816	1	56	0.0	-53.06	430.93	12.02	-41.04
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)COC1=CC=C(F)C(Cl)=C1	REAL300004712817	0	50	0.0	-49.16	404.84	11.66	-37.50
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)COC1=CC=C(F)C(Cl)=C1	REAL300004712817	1	50	0.0	-52.66	401.42	11.00	-41.66
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC2=C(CCCCC2)S1	REAL300004712818	0	56	0.0	-52.80	410.54	11.44	-41.36
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC2=C(CCCCC2)S1	REAL300004712818	1	56	0.0	-46.20	411.58	12.58	-33.62
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CCC1=CNC2=CC=CC=C12	REAL300004712819	0	56	0.0	-57.02	424.29	11.52	-45.50
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CCC1=CNC2=CC=CC=C12	REAL300004712819	1	56	0.0	-49.64	423.30	12.66	-36.98
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CSC1=NC(C)=CC(C)=N1	REAL300004712820	0	54	0.0	-50.74	427.58	10.45	-40.29
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CSC1=NC(C)=CC(C)=N1	REAL300004712820	1	54	0.0	-51.78	425.27	10.96	-40.82
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CSC2=C1CCC(C)C2	REAL300004712821	0	56	0.0	-51.62	419.37	12.04	-39.58
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CSC2=C1CCC(C)C2	REAL300004712821	1	56	0.0	-52.24	412.35	11.67	-40.57
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=C(N2N=C(C)C=C2C)C=C1	REAL300004712822	0	59	0.0	-55.37	451.67	12.39	-42.98
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=C(N2N=C(C)C=C2C)C=C1	REAL300004712822	1	59	0.0	-50.87	444.22	12.80	-38.07
CCC1=C(C(=O)N(CCC(=O)[O-])CC2CCC[N@H+]2CC)SC=C1	REAL300004712823	0	49	0.0	-52.07	364.68	9.55	-42.52
CCC1=C(C(=O)N(CCC(=O)[O-])CC2CCC[N@@H+]2CC)SC=C1	REAL300004712823	1	49	0.0	-52.59	364.71	9.66	-42.93
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CCCOC1=CC=CC=C1F	REAL300004712824	0	56	0.0	-48.57	431.14	11.78	-36.79
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CCCOC1=CC=CC=C1F	REAL300004712824	1	56	0.0	-49.34	427.59	12.27	-37.07
CCN1C(C(=O)N(CCC(=O)[O-])CC2CCC[N@@H+]2CC)=CC2=CC=CC=C21	REAL300004712825	0	56	0.0	-52.24	407.13	12.96	-39.28
CCN1C(C(=O)N(CCC(=O)[O-])CC2CCC[N@H+]2CC)=CC2=CC=CC=C21	REAL300004712825	1	56	0.0	-58.07	418.95	12.25	-45.82
CCOCCOC(C)C(=O)N(CCC(=O)[O-])CC1CCC[N@@H+]1CC	REAL300004712826	0	56	0.0	-79.94	413.37	8.34	-71.60
CCOCCOC(C)C(=O)N(CCC(=O)[O-])CC1CCC[N@H+]1CC	REAL300004712826	1	56	0.0	-54.90	418.49	8.68	-46.22
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CNC(=O)NC1CCCCC1	REAL300004712827	0	61	0.0	-53.81	450.62	8.01	-45.80
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CNC(=O)NC1CCCCC1	REAL300004712827	1	61	0.0	-55.19	447.25	8.65	-46.54
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CNC(=O)NCC1=CC=CO1	REAL300004712828	0	55	0.0	-53.66	429.02	6.43	-47.23
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CNC(=O)NCC1=CC=CO1	REAL300004712828	1	55	0.0	-61.31	420.61	5.72	-55.59
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC1=C2C=CC=CC2=NN1	REAL300004712829	0	52	0.0	-52.31	400.26	9.72	-42.59
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC1=C2C=CC=CC2=NN1	REAL300004712829	1	52	0.0	-57.13	396.57	9.07	-48.06
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CCC1=CC=C(C)O1	REAL300004712830	0	52	0.0	-49.40	397.43	10.91	-38.49
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CCC1=CC=C(C)O1	REAL300004712830	1	52	0.0	-54.63	394.12	10.27	-44.36
CCCCSC(C)C(=O)N(CCC(=O)[O-])CC1CCC[N@@H+]1CC	REAL300004712831	0	55	0.0	-75.07	411.61	10.83	-64.24
CCCCSC(C)C(=O)N(CCC(=O)[O-])CC1CCC[N@H+]1CC	REAL300004712831	1	55	0.0	-49.29	412.18	11.79	-37.50
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC1=C(C)N(C2=CC=CC=C2)N=N1	REAL300004712832	0	58	0.0	-59.41	444.18	11.03	-48.38
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC1=C(C)N(C2=CC=CC=C2)N=N1	REAL300004712832	1	58	0.0	-60.22	445.21	11.99	-48.23
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=C(C)N(C2=CC=CC=C2)N=N1	REAL300004712833	0	55	0.0	-66.08	423.53	10.87	-55.21
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=C(C)N(C2=CC=CC=C2)N=N1	REAL300004712833	1	55	0.0	-56.43	409.11	10.88	-45.55
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=C(C)N(C2=CC=C(C)C=C2)N=N1	REAL300004712834	0	58	0.0	-66.10	436.36	11.17	-54.93
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=C(C)N(C2=CC=C(C)C=C2)N=N1	REAL300004712834	1	58	0.0	-56.02	430.51	11.54	-44.48
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC1=CC=C(C)S1	REAL300004712835	0	49	0.0	-47.15	385.65	11.22	-35.93
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC1=CC=C(C)S1	REAL300004712835	1	49	0.0	-52.89	381.99	10.43	-42.46
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C(C)CCC1=CC=CC(F)=C1	REAL300004712836	0	58	0.0	-79.62	428.25	12.18	-67.44
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C(C)CCC1=CC=CC(F)=C1	REAL300004712836	1	58	0.0	-50.52	432.57	13.59	-36.93
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1CC2=CC(C)=C(C)C=C2O1	REAL300004712837	0	57	0.0	-53.42	425.21	12.09	-41.33
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1CC2=CC(C)=C(C)C=C2O1	REAL300004712837	1	57	0.0	-55.36	418.08	11.71	-43.65
C=CCOCCCC(=O)N(CCC(=O)[O-])CC1CCC[N@H+]1CC	REAL300004712838	0	53	0.0	-45.95	403.46	9.71	-36.24
C=CCOCCCC(=O)N(CCC(=O)[O-])CC1CCC[N@@H+]1CC	REAL300004712838	1	53	0.0	-52.14	399.60	8.91	-43.23
CCCOC1=CC=C(CCC(=O)N(CCC(=O)[O-])CC2CCC[N@@H+]2CC)C=C1	REAL300004712839	0	62	0.0	-49.48	464.25	13.63	-35.85
CCCOC1=CC=C(CCC(=O)N(CCC(=O)[O-])CC2CCC[N@H+]2CC)C=C1	REAL300004712839	1	62	0.0	-48.27	467.62	13.00	-35.27
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CCC1CCC(C)O1	REAL300004712840	0	56	0.0	-45.80	412.85	10.03	-35.77
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CCC1CCC(C)O1	REAL300004712840	1	56	0.0	-49.59	409.17	10.71	-38.88
CCC1=CC=C(C(=O)N(CCC(=O)[O-])CC2CCC[N@H+]2CC)C=C1[N+](=O)[O-]	REAL300004712841	0	54	0.0	-53.24	404.33	11.39	-41.85
CCC1=CC=C(C(=O)N(CCC(=O)[O-])CC2CCC[N@@H+]2CC)C=C1[N+](=O)[O-]	REAL300004712841	1	54	0.0	-50.47	401.72	11.15	-39.32
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CCCC1CCCC1	REAL300004712842	0	58	0.0	-42.10	410.81	12.08	-30.02
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CCCC1CCCC1	REAL300004712842	1	58	0.0	-45.90	417.21	12.98	-32.92
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C(C)CCOC1=CC=CC=C1	REAL300004712843	0	59	0.0	-50.48	437.22	12.09	-38.39
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C(C)CCOC1=CC=CC=C1	REAL300004712843	1	59	0.0	-53.41	436.68	11.31	-42.10
CCC(OC1=CC=CC=C1F)C(=O)N(CCC(=O)[O-])CC1CCC[N@@H+]1CC	REAL300004712844	0	56	0.0	-53.56	414.30	11.45	-42.11
CCC(OC1=CC=CC=C1F)C(=O)N(CCC(=O)[O-])CC1CCC[N@H+]1CC	REAL300004712844	1	56	0.0	-54.52	415.96	11.49	-43.03
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC2=CC(C)=C(C)C=C2O1	REAL300004712845	0	55	0.0	-59.66	411.81	11.68	-47.98
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC2=CC(C)=C(C)C=C2O1	REAL300004712845	1	55	0.0	-52.20	412.30	12.78	-39.42
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=C(C)N=C(C2CCCC2)S1	REAL300004712846	0	58	0.0	-52.53	428.82	10.49	-42.04
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=C(C)N=C(C2CCCC2)S1	REAL300004712846	1	58	0.0	-46.05	428.13	11.66	-34.39
CCC1=CC=C(C2=CC=C(C(=O)N(CCC(=O)[O-])CC3CCC[N@H+]3CC)O2)C=C1	REAL300004712847	0	59	0.0	-59.55	453.04	13.49	-46.06
CCC1=CC=C(C2=CC=C(C(=O)N(CCC(=O)[O-])CC3CCC[N@@H+]3CC)O2)C=C1	REAL300004712847	1	59	0.0	-53.05	446.60	14.36	-38.69
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CN(C)C1=CC=CC=C1[N+](=O)[O-]	REAL300004712848	0	56	0.0	-47.83	429.21	11.92	-35.91
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CN(C)C1=CC=CC=C1[N+](=O)[O-]	REAL300004712848	1	56	0.0	-55.12	427.19	11.34	-43.78
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=NN(C)C(C(C)C)=C1	REAL300004712849	0	55	0.0	-55.84	415.71	10.19	-45.65
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=NN(C)C(C(C)C)=C1	REAL300004712849	1	55	0.0	-56.43	407.66	9.81	-46.62
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CCOC(C)CC(C)C	REAL300004712850	0	61	0.0	-44.25	438.85	10.82	-33.43
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CCOC(C)CC(C)C	REAL300004712850	1	61	0.0	-52.32	446.39	10.82	-41.50
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CN1N=CC2=CC=CC=C2C1=O	REAL300004712851	0	54	0.0	-61.80	418.73	9.82	-51.98
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CN1N=CC2=CC=CC=C2C1=O	REAL300004712851	1	54	0.0	-53.58	419.28	10.75	-42.83
C=CCSCC(=O)N(CCC(=O)[O-])CC1CCC[N@H+]1CC	REAL300004712852	0	47	0.0	-46.41	370.69	10.09	-36.32
C=CCSCC(=O)N(CCC(=O)[O-])CC1CCC[N@@H+]1CC	REAL300004712852	1	47	0.0	-52.03	367.24	9.44	-42.59
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=C(C)OC(C2=CC=CS2)=N1	REAL300004712853	0	52	0.0	-58.18	419.33	9.82	-48.36
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=C(C)OC(C2=CC=CS2)=N1	REAL300004712853	1	52	0.0	-58.71	411.42	9.43	-49.28
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=C2NN=CC2=CC(C)=C1	REAL300004712854	0	52	0.0	-52.12	393.62	9.14	-42.98
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=C2NN=CC2=CC(C)=C1	REAL300004712854	1	52	0.0	-58.39	395.78	10.09	-48.30
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC(C)=CC2=CNN=C21	REAL300004712854	1	52	0.0	-58.41	391.50	9.92	-48.49
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC(C)=CC2=CNN=C21	REAL300004712854	1	52	0.0	-70.25	360.59	8.68	-61.57
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C(C)C1=C(C)ON=C1C	REAL300004712855	0	54	0.0	-82.86	392.09	9.44	-73.42
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C(C)C1=C(C)ON=C1C	REAL300004712855	1	54	0.0	-48.68	386.15	10.52	-38.16
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CSC(C(C)(C)C)=N1	REAL300004712856	0	54	0.0	-47.52	405.94	11.15	-36.37
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CSC(C(C)(C)C)=N1	REAL300004712856	1	54	0.0	-54.50	404.61	10.11	-44.39
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=CC(N2C=CC=N2)=C1	REAL300004712857	0	53	0.0	-54.45	398.36	10.59	-43.86
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=CC(N2C=CC=N2)=C1	REAL300004712857	1	53	0.0	-53.96	397.81	10.55	-43.41
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CNC(=O)CCC1CCCC1	REAL300004712858	0	62	0.0	-52.77	457.99	10.01	-42.76
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CNC(=O)CCC1CCCC1	REAL300004712858	1	62	0.0	-54.49	455.73	10.55	-43.94
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=C(C)C=CO1	REAL300004712859	0	46	0.0	-54.67	343.81	8.77	-45.90
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=C(C)C=CO1	REAL300004712859	1	46	0.0	-47.38	348.76	9.30	-38.08
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=NN(CCOC)C(=O)C=C1	REAL300004712860	0	55	0.0	-55.50	418.92	8.33	-47.17
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=NN(CCOC)C(=O)C=C1	REAL300004712860	1	55	0.0	-50.57	413.71	8.40	-42.17
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CSCC1=CSC(C)=N1	REAL300004712861	0	52	0.0	-48.77	424.33	10.25	-38.52
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CSCC1=CSC(C)=N1	REAL300004712861	1	52	0.0	-51.45	422.05	10.76	-40.69
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CN1N=NC2=CC=CC=C2C1=O	REAL300004712862	0	53	0.0	-55.67	415.25	8.75	-46.92
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CN1N=NC2=CC=CC=C2C1=O	REAL300004712862	1	53	0.0	-54.85	411.88	9.39	-45.46
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CCC1=CN(C2=CC=CC=C2)N=C1	REAL300004712863	0	59	0.0	-53.92	453.77	13.31	-40.61
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CCC1=CN(C2=CC=CC=C2)N=C1	REAL300004712863	1	59	0.0	-55.08	450.22	13.80	-41.28
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CCSC1=CC=CC=C1F	REAL300004712864	0	53	0.0	-51.28	419.50	12.61	-38.67
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CCSC1=CC=CC=C1F	REAL300004712864	1	53	0.0	-52.01	415.96	13.10	-38.91
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=C(C)OC(C)=C1C	REAL300004712865	0	52	0.0	-57.01	390.12	9.95	-47.06
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=C(C)OC(C)=C1C	REAL300004712865	1	52	0.0	-52.04	389.53	10.95	-41.09
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC2=CC(Cl)=CC=C2OC1	REAL300004712866	0	52	0.0	-54.81	408.73	10.58	-44.23
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC2=CC(Cl)=CC=C2OC1	REAL300004712866	1	52	0.0	-49.98	403.47	11.66	-38.32
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C=CC1=CC=C(C2CC2C)O1	REAL300004712867	0	57	0.0	-53.87	433.52	12.33	-41.54
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C=CC1=CC=C(C2CC2C)O1	REAL300004712867	1	57	0.0	-52.93	434.20	12.53	-40.40
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1CC2CCC1C2	REAL300004712868	0	53	0.0	-50.65	367.40	10.29	-40.36
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1CC2CCC1C2	REAL300004712868	1	53	0.0	-52.65	368.47	10.24	-42.41
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC1=CNC2=CC=CC(C)=C12	REAL300004712869	0	56	0.0	-69.57	418.52	11.80	-57.77
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC1=CNC2=CC=CC(C)=C12	REAL300004712869	1	56	0.0	-51.27	416.84	12.30	-38.97
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CCCC(=O)N(C)C	REAL300004712870	0	55	0.0	-51.73	412.23	9.24	-42.49
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CCCC(=O)N(C)C	REAL300004712870	1	55	0.0	-50.97	409.28	9.86	-41.11
CCCN(CCC)C(=O)CCCC(=O)N(CCC(=O)[O-])CC1CCC[N@@H+]1CC	REAL300004712871	0	67	0.0	-55.32	493.33	12.02	-43.30
CCCN(CCC)C(=O)CCCC(=O)N(CCC(=O)[O-])CC1CCC[N@H+]1CC	REAL300004712871	1	67	0.0	-49.00	497.19	12.82	-36.18
CCCN(CCC)C(=O)CCC(=O)N(CCC(=O)[O-])CC1CCC[N@@H+]1CC	REAL300004712872	0	64	0.0	-55.26	472.13	12.53	-42.73
CCCN(CCC)C(=O)CCC(=O)N(CCC(=O)[O-])CC1CCC[N@H+]1CC	REAL300004712872	1	64	0.0	-53.17	475.52	11.89	-41.28
CCNC(=O)CCCC(=O)N(CCC(=O)[O-])CC1CCC[N@@H+]1CC	REAL300004712873	0	55	0.0	-50.49	412.58	8.76	-41.73
CCNC(=O)CCCC(=O)N(CCC(=O)[O-])CC1CCC[N@H+]1CC	REAL300004712873	1	55	0.0	-49.64	416.13	8.27	-41.37
CCNC(=O)CCC(=O)N(CCC(=O)[O-])CC1CCC[N@@H+]1CC	REAL300004712874	0	52	0.0	-59.60	392.17	7.05	-52.55
CCNC(=O)CCC(=O)N(CCC(=O)[O-])CC1CCC[N@H+]1CC	REAL300004712874	1	52	0.0	-58.78	393.00	6.98	-51.80
CCCNC(=O)CCC(=O)N(CCC(=O)[O-])CC1CCC[N@@H+]1CC	REAL300004712875	0	55	0.0	-59.52	413.67	7.81	-51.71
CCCNC(=O)CCC(=O)N(CCC(=O)[O-])CC1CCC[N@H+]1CC	REAL300004712875	1	55	0.0	-58.73	414.50	7.75	-50.98
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=C(C)N=C(C2=NNC=N2)S1	REAL300004712876	0	51	0.0	-63.58	397.69	7.79	-55.79
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=C(C)N=C(C2=NNC=N2)S1	REAL300004712876	1	51	0.0	-55.51	399.38	9.01	-46.50
CCCNC(=O)CCCC(=O)N(CCC(=O)[O-])CC1CCC[N@@H+]1CC	REAL300004712877	0	58	0.0	-50.39	434.08	9.52	-40.87
CCCNC(=O)CCCC(=O)N(CCC(=O)[O-])CC1CCC[N@H+]1CC	REAL300004712877	1	58	0.0	-49.60	437.63	9.03	-40.57
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CCCC(=O)NC(C)C	REAL300004712878	0	58	0.0	-49.53	436.75	9.07	-40.46
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CCCC(=O)NC(C)C	REAL300004712878	1	58	0.0	-50.33	433.20	9.56	-40.77
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC(C)C1=CC=CC=C1OC	REAL300004712879	0	59	0.0	-46.87	436.10	11.79	-35.08
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC(C)C1=CC=CC=C1OC	REAL300004712879	1	59	0.0	-53.64	427.68	11.07	-42.57
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C(C)C1=CC=C(C)C=C1	REAL300004712880	0	55	0.0	-77.49	392.34	10.92	-66.57
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C(C)C1=CC=C(C)C=C1	REAL300004712880	1	55	0.0	-47.38	402.22	12.66	-34.72
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CN1CC2=CC=CC=C2C1=O	REAL300004712881	0	54	0.0	-60.74	417.15	10.90	-49.84
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CN1CC2=CC=CC=C2C1=O	REAL300004712881	1	54	0.0	-61.52	409.76	11.42	-50.10
CCC(CC(=O)N(CCC(=O)[O-])CC1CCC[N@@H+]1CC)C(C)C	REAL300004712882	0	57	0.0	-45.99	398.79	11.70	-34.29
CCC(CC(=O)N(CCC(=O)[O-])CC1CCC[N@H+]1CC)C(C)C	REAL300004712882	1	57	0.0	-51.57	390.40	10.21	-41.36
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC1OCCC2=C1SC=C2	REAL300004712883	0	54	0.0	-54.24	413.21	10.51	-43.73
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC1OCCC2=C1SC=C2	REAL300004712883	1	54	0.0	-54.69	410.66	10.53	-44.16
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC1OCCC2=CC=CC=C21	REAL300004712884	0	57	0.0	-53.69	419.98	11.50	-42.19
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC1OCCC2=CC=CC=C21	REAL300004712884	1	57	0.0	-55.42	417.44	11.46	-43.96
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C(C)SC1=CC=C(Cl)C=C1	REAL300004712885	0	53	0.0	-50.04	424.83	13.00	-37.04
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C(C)SC1=CC=C(Cl)C=C1	REAL300004712885	1	53	0.0	-53.88	424.85	12.08	-41.80
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CSC1=CC=C(F)C=C1	REAL300004712886	0	50	0.0	-53.10	388.06	10.72	-42.38
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CSC1=CC=C(F)C=C1	REAL300004712886	1	50	0.0	-48.16	395.97	12.24	-35.92
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CSC2=C1CCCC2	REAL300004712887	0	53	0.0	-51.93	399.50	11.44	-40.49
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CSC2=C1CCCC2	REAL300004712887	1	53	0.0	-48.05	397.76	12.37	-35.68
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CCCC1=CC=CS1	REAL300004712888	0	52	0.0	-46.19	406.49	11.85	-34.34
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CCCC1=CC=CS1	REAL300004712888	1	52	0.0	-50.75	404.20	11.55	-39.20
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CCSC1=CC=C(F)C=C1	REAL300004712889	0	53	0.0	-47.50	419.96	12.50	-35.00
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CCSC1=CC=C(F)C=C1	REAL300004712889	1	53	0.0	-48.71	416.58	13.13	-35.58
CCC1=C(C)C=C(C(=O)N(CCC(=O)[O-])CC2CCC[N@H+]2CC)S1	REAL300004712890	0	52	0.0	-46.18	388.31	11.27	-34.91
CCC1=C(C)C=C(C(=O)N(CCC(=O)[O-])CC2CCC[N@@H+]2CC)S1	REAL300004712890	1	52	0.0	-46.23	392.30	11.47	-34.76
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CSC1=CC=CC=C1Cl	REAL300004712891	0	50	0.0	-47.23	406.89	12.12	-35.11
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CSC1=CC=CC=C1Cl	REAL300004712891	1	50	0.0	-46.75	403.51	12.74	-34.01
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CSC1=CC=C(C)C=C1	REAL300004712892	0	53	0.0	-53.47	403.07	11.33	-42.14
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CSC1=CC=C(C)C=C1	REAL300004712892	1	53	0.0	-48.13	410.98	12.85	-35.28
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C=CC1=CC=C(C(F)(F)F)C=C1	REAL300004712893	0	53	0.0	-51.46	420.44	12.42	-39.04
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C=CC1=CC=C(C(F)(F)F)C=C1	REAL300004712893	1	53	0.0	-48.08	419.60	13.37	-34.71
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CCNC(=O)CC1=CC=CC=C1	REAL300004712894	0	59	0.0	-55.90	453.01	9.93	-45.97
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CCNC(=O)CC1=CC=CC=C1	REAL300004712894	1	59	0.0	-52.31	451.09	10.92	-41.39
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1SCCC2=C1C=CS2	REAL300004712895	0	51	0.0	-46.61	403.17	11.57	-35.04
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1SCCC2=C1C=CS2	REAL300004712895	1	51	0.0	-46.83	390.89	11.93	-34.90
CCC1=CC=C(C(C)C(=O)N(CCC(=O)[O-])CC2CCC[N@H+]2CC)C=C1	REAL300004712896	0	58	0.0	-77.44	413.83	11.69	-65.75
CCC1=CC=C(C(C)C(=O)N(CCC(=O)[O-])CC2CCC[N@@H+]2CC)C=C1	REAL300004712896	1	58	0.0	-47.22	423.71	13.42	-33.80
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=C2NC(C(F)F)=NC2=C1	REAL300004712897	0	52	0.0	-54.67	399.96	9.07	-45.60
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=C2NC(C(F)F)=NC2=C1	REAL300004712897	1	52	0.0	-49.08	400.07	10.29	-38.79
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CSC(C(C)C)=N1	REAL300004712898	0	51	0.0	-48.79	391.72	10.64	-38.15
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CSC(C(C)C)=N1	REAL300004712898	1	51	0.0	-56.86	391.98	9.81	-47.05
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC1=CSC(C(C)(C)C)=N1	REAL300004712899	0	57	0.0	-49.75	440.29	10.80	-38.95
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC1=CSC(C(C)(C)C)=N1	REAL300004712899	1	57	0.0	-46.09	436.69	11.29	-34.80
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1CCC(C)(C)C2=CC=CC=C21	REAL300004712900	0	62	0.0	-46.16	429.98	13.26	-32.90
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1CCC(C)(C)C2=CC=CC=C21	REAL300004712900	1	62	0.0	-47.74	426.50	13.70	-34.04
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1CC1C1=CC=CC=C1OC	REAL300004712901	0	57	0.0	-56.33	421.10	11.18	-45.15
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1CC1C1=CC=CC=C1OC	REAL300004712901	1	57	0.0	-53.82	419.20	10.94	-42.88
CCN(CC)C(=O)CCCC(=O)N(CCC(=O)[O-])CC1CCC[N@@H+]1CC	REAL300004712902	0	61	0.0	-50.17	450.65	11.79	-38.38
CCN(CC)C(=O)CCCC(=O)N(CCC(=O)[O-])CC1CCC[N@H+]1CC	REAL300004712902	1	61	0.0	-51.23	454.01	11.16	-40.07
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CCN1N=C(C)C([N+](=O)[O-])=C1C	REAL300004712903	0	57	0.0	-58.12	454.36	10.72	-47.40
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CCN1N=C(C)C([N+](=O)[O-])=C1C	REAL300004712903	1	57	0.0	-57.66	444.86	11.58	-46.08
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1CCOC2=CC=CC=C21	REAL300004712904	0	54	0.0	-47.52	387.93	10.56	-36.96
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1CCOC2=CC=CC=C21	REAL300004712904	1	54	0.0	-48.36	390.31	11.14	-37.22
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C(C)COC	REAL300004712905	0	49	0.0	-72.09	353.44	6.73	-65.36
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C(C)COC	REAL300004712905	1	49	0.0	-47.78	359.21	8.20	-39.58
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC(C)C1=CC=CC=C1F	REAL300004712906	0	55	0.0	-45.30	413.24	12.44	-32.86
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC(C)C1=CC=CC=C1F	REAL300004712906	1	55	0.0	-52.24	404.82	11.71	-40.53
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=C2C=CN(C)C2=CC=C1	REAL300004712907	0	53	0.0	-54.07	397.20	12.24	-41.83
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=C2C=CN(C)C2=CC=C1	REAL300004712907	1	53	0.0	-58.69	401.65	11.51	-47.18
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C=C(C)C1=CC=CC=C1OC	REAL300004712908	0	57	0.0	-55.74	425.17	11.18	-44.56
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C=C(C)C1=CC=CC=C1OC	REAL300004712908	1	57	0.0	-54.69	430.63	11.52	-43.17
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CN=C(C2=CC=CO2)S1	REAL300004712909	0	49	0.0	-57.02	386.52	8.16	-48.86
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CN=C(C2=CC=CO2)S1	REAL300004712909	1	49	0.0	-57.91	385.82	8.30	-49.61
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CCCC(C)(C)C	REAL300004712910	0	57	0.0	-45.11	411.58	11.42	-33.69
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CCCC(C)(C)C	REAL300004712910	1	57	0.0	-45.86	408.20	12.05	-33.81
CCN(C)C(=O)C1=CC=CC(C(=O)N(CCC(=O)[O-])CC2CCC[N@@H+]2CC)=C1	REAL300004712911	0	59	0.0	-56.21	434.48	10.30	-45.91
CCN(C)C(=O)C1=CC=CC(C(=O)N(CCC(=O)[O-])CC2CCC[N@H+]2CC)=C1	REAL300004712911	1	59	0.0	-56.21	436.27	10.37	-45.84
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=C(CN2C=CC=C2)C=C1	REAL300004712912	0	57	0.0	-50.32	441.17	13.79	-36.53
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=C(CN2C=CC=C2)C=C1	REAL300004712912	1	57	0.0	-56.78	429.13	13.01	-43.77
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC1=C(C)NC2=CC=NN2C1=O	REAL300004712913	0	55	0.0	-56.13	421.56	9.38	-46.75
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC1=C(C)NC2=CC=NN2C1=O	REAL300004712913	1	55	0.0	-51.70	409.52	10.00	-41.70
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC(C(C)=O)=CS1	REAL300004712914	0	48	0.0	-51.83	378.95	8.92	-42.91
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC(C(C)=O)=CS1	REAL300004712914	1	48	0.0	-47.69	372.17	9.75	-37.94
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=C(OC)C=CS1	REAL300004712915	0	47	0.0	-52.63	357.63	8.41	-44.22
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=C(OC)C=CS1	REAL300004712915	1	47	0.0	-53.67	355.09	8.34	-45.33
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC1=CC=CC(Cl)=C1	REAL300004712916	0	49	0.0	-45.56	390.27	11.82	-33.74
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC1=CC=CC(Cl)=C1	REAL300004712916	1	49	0.0	-52.63	381.65	10.94	-41.69
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CCCC1=CC=CC=C1	REAL300004712917	0	55	0.0	-46.27	416.43	12.90	-33.37
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CCCC1=CC=CC=C1	REAL300004712917	1	55	0.0	-52.33	412.58	12.10	-40.23
CCCCOCC(=O)N(CCC(=O)[O-])CC1CCC[N@@H+]1CC	REAL300004712918	0	52	0.0	-52.32	387.48	9.46	-42.86
CCCCOCC(=O)N(CCC(=O)[O-])CC1CCC[N@H+]1CC	REAL300004712918	1	52	0.0	-45.47	391.10	10.18	-35.29
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=C(C)C(Cl)=C1	REAL300004712919	0	49	0.0	-53.89	378.93	10.73	-43.16
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=C(C)C(Cl)=C1	REAL300004712919	1	49	0.0	-52.56	380.54	11.72	-40.84
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=C(Br)C=CS1	REAL300004712920	0	43	0.0	-49.32	355.04	9.12	-40.20
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=C(Br)C=CS1	REAL300004712920	1	43	0.0	-62.39	347.45	9.76	-52.63
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CCCC1=CC=C(OC)C=C1	REAL300004712921	0	59	0.0	-47.52	445.94	12.20	-35.32
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CCCC1=CC=C(OC)C=C1	REAL300004712921	1	59	0.0	-49.07	442.39	12.69	-36.38
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC1=CC(C)=CC=C1C	REAL300004712922	0	55	0.0	-47.22	406.47	12.27	-34.95
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC1=CC(C)=CC=C1C	REAL300004712922	1	55	0.0	-47.38	407.52	12.95	-34.43
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC2=CC=CC([N+](=O)[O-])=C2N1	REAL300004712923	0	52	0.0	-68.97	400.45	11.66	-57.31
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC2=CC=CC([N+](=O)[O-])=C2N1	REAL300004712923	1	52	0.0	-62.66	393.23	12.46	-50.20
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC(C(C)C)=NN1	REAL300004712924	0	52	0.0	-56.00	381.30	8.37	-47.63
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC(C(C)C)=NN1	REAL300004712924	1	52	0.0	-56.83	383.05	9.52	-47.31
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=NNC(C(C)C)=C1	REAL300004712924	1	52	0.0	-48.40	386.73	9.58	-38.82
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=NNC(C(C)C)=C1	REAL300004712924	1	52	0.0	-55.60	387.22	8.67	-46.93
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC(C2=CC=C(F)C=C2)=NN1	REAL300004712925	0	53	0.0	-51.00	404.47	11.21	-39.79
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC(C2=CC=C(F)C=C2)=NN1	REAL300004712925	1	53	0.0	-50.63	405.85	11.45	-39.18
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=NNC(C2=CC=C(F)C=C2)=C1	REAL300004712925	1	53	0.0	-49.29	409.02	11.24	-38.05
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=NNC(C2=CC=C(F)C=C2)=C1	REAL300004712925	1	53	0.0	-56.49	408.36	10.42	-46.07
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=C2C=CNC2=CC=C1	REAL300004712926	0	50	0.0	-53.52	374.79	10.52	-43.00
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=C2C=CNC2=CC=C1	REAL300004712926	1	50	0.0	-51.66	375.08	10.73	-40.93
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)COC1=CC=CC([N+](=O)[O-])=C1	REAL300004712927	0	52	0.0	-50.67	410.46	11.76	-38.91
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)COC1=CC=CC([N+](=O)[O-])=C1	REAL300004712927	1	52	0.0	-54.77	402.07	10.95	-43.82
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C(C)OC1=CC=CC=C1Cl	REAL300004712928	0	53	0.0	-54.42	407.75	11.29	-43.13
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C(C)OC1=CC=CC=C1Cl	REAL300004712928	1	53	0.0	-55.01	403.18	11.22	-43.79
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=C(Br)C=C1C	REAL300004712929	0	49	0.0	-55.29	380.57	10.49	-44.80
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=C(Br)C=C1C	REAL300004712929	1	49	0.0	-48.73	382.03	11.87	-36.86
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC(C2CC2)=NN1	REAL300004712930	0	50	0.0	-56.72	371.69	8.76	-47.96
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC(C2CC2)=NN1	REAL300004712930	1	50	0.0	-56.76	373.54	9.77	-46.99
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC(C)=CC(F)=C1	REAL300004712931	0	49	0.0	-59.52	371.34	10.35	-49.17
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC(C)=CC(F)=C1	REAL300004712931	1	49	0.0	-56.43	367.32	10.09	-46.34
CCN1N=C(C)C=C1C(=O)N(CCC(=O)[O-])CC1CCC[N@@H+]1CC	REAL300004712932	0	52	0.0	-55.21	381.21	8.62	-46.59
CCN1N=C(C)C=C1C(=O)N(CCC(=O)[O-])CC1CCC[N@H+]1CC	REAL300004712932	1	52	0.0	-55.44	380.57	8.70	-46.74
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=NOC2=C1CCCC2	REAL300004712933	0	52	0.0	-58.90	383.25	10.34	-48.56
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=NOC2=C1CCCC2	REAL300004712933	1	52	0.0	-53.00	382.84	11.43	-41.57
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CSC=N1	REAL300004712934	0	42	0.0	-55.09	336.77	8.23	-46.86
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CSC=N1	REAL300004712934	1	42	0.0	-48.46	329.88	8.91	-39.55
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CCC1=CC=CC=C1C	REAL300004712935	0	55	0.0	-47.18	410.31	12.59	-34.59
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CCC1=CC=CC=C1C	REAL300004712935	1	55	0.0	-48.96	406.74	13.08	-35.88
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=CC(F)=C1Cl	REAL300004712936	0	46	0.0	-49.14	351.99	9.62	-39.52
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=CC(F)=C1Cl	REAL300004712936	1	46	0.0	-51.06	367.48	11.33	-39.73
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC1=CC=CC(OC(F)F)=C1	REAL300004712937	0	53	0.0	-49.14	412.80	10.89	-38.25
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC1=CC=CC(OC(F)F)=C1	REAL300004712937	1	53	0.0	-55.52	404.18	10.01	-45.51
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC1=CNC2=CC=C(F)C=C12	REAL300004712938	0	53	0.0	-46.71	409.15	11.32	-35.39
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC1=CNC2=CC=C(F)C=C12	REAL300004712938	1	53	0.0	-54.82	408.41	11.92	-42.90
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C=CC1=CC(Cl)=CC=C1OC	REAL300004712939	0	54	0.0	-55.54	425.89	11.07	-44.47
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C=CC1=CC(Cl)=CC=C1OC	REAL300004712939	1	54	0.0	-54.88	426.64	11.26	-43.62
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC1=CC=CC=C1OC(F)F	REAL300004712940	0	53	0.0	-48.82	407.64	10.92	-37.90
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC1=CC=CC=C1OC(F)F	REAL300004712940	1	53	0.0	-51.22	407.00	11.39	-39.83
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC(C)=CC=C1F	REAL300004712941	0	49	0.0	-52.51	370.56	11.19	-41.32
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC(C)=CC=C1F	REAL300004712941	1	49	0.0	-45.20	361.88	11.18	-34.02
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=C(C(C)=O)C=C1	REAL300004712942	0	51	0.0	-46.79	386.92	10.47	-36.32
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=C(C(C)=O)C=C1	REAL300004712942	1	51	0.0	-47.05	380.91	11.01	-36.04
CCOC1=CC=CC(C(=O)N(CCC(=O)[O-])CC2CCC[N@@H+]2CC)=C1	REAL300004712943	0	53	0.0	-51.77	390.80	9.58	-42.19
CCOC1=CC=CC(C(=O)N(CCC(=O)[O-])CC2CCC[N@H+]2CC)=C1	REAL300004712943	1	53	0.0	-54.64	395.09	9.80	-44.84
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC1=CC=CC=C1Br	REAL300004712944	0	49	0.0	-45.48	390.73	11.63	-33.85
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC1=CC=CC=C1Br	REAL300004712944	1	49	0.0	-49.88	387.14	12.27	-37.61
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=CC(Br)=C1C	REAL300004712945	0	49	0.0	-50.88	378.96	11.60	-39.28
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=CC(Br)=C1C	REAL300004712945	1	49	0.0	-46.42	374.71	10.87	-35.55
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC1=CNC2=CC(F)=CC=C12	REAL300004712946	0	53	0.0	-47.82	409.08	11.32	-36.50
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC1=CNC2=CC(F)=CC=C12	REAL300004712946	1	53	0.0	-52.37	408.31	11.92	-40.45
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)COC1CCCC1	REAL300004712947	0	53	0.0	-46.94	392.98	10.57	-36.37
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)COC1CCCC1	REAL300004712947	1	53	0.0	-52.27	389.16	9.94	-42.33
CCCCC1CCC(C(=O)N(CCC(=O)[O-])CC2CCC[N@@H+]2CC)CC1	REAL300004712948	0	64	0.0	-48.12	437.90	13.49	-34.63
CCCCC1CCC(C(=O)N(CCC(=O)[O-])CC2CCC[N@H+]2CC)CC1	REAL300004712948	1	64	0.0	-45.48	443.27	13.02	-32.46
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CSC1=CC=CC=C1	REAL300004712949	0	50	0.0	-53.33	381.67	10.65	-42.68
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CSC1=CC=CC=C1	REAL300004712949	1	50	0.0	-48.08	389.58	12.17	-35.91
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=C(C)C([N+](=O)[O-])=C1	REAL300004712950	0	51	0.0	-53.69	390.32	10.92	-42.77
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=C(C)C([N+](=O)[O-])=C1	REAL300004712950	1	51	0.0	-50.60	383.63	10.53	-40.07
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CCC1=CC=C(OC)C=C1	REAL300004712951	0	56	0.0	-48.66	424.27	11.27	-37.39
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CCC1=CC=C(OC)C=C1	REAL300004712951	1	56	0.0	-49.74	420.90	11.91	-37.83
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C(C)OC1=CC=CC(C)=C1	REAL300004712952	0	56	0.0	-53.32	417.76	11.80	-41.52
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C(C)OC1=CC=CC(C)=C1	REAL300004712952	1	56	0.0	-79.19	411.22	11.21	-67.98
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC1=COC2=CC(C)=CC=C12	REAL300004712953	0	55	0.0	-51.15	422.65	12.19	-38.96
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC1=COC2=CC(C)=CC=C12	REAL300004712953	1	55	0.0	-50.95	419.29	12.84	-38.11
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C=CC1=NC2=CC=CC=C2S1	REAL300004712954	0	52	0.0	-56.89	414.60	10.73	-46.16
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C=CC1=NC2=CC=CC=C2S1	REAL300004712954	1	52	0.0	-56.26	415.35	10.91	-45.35
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)COC1=C(C)C=CC=C1C	REAL300004712955	0	56	0.0	-48.85	426.37	12.65	-36.20
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)COC1=C(C)C=CC=C1C	REAL300004712955	1	56	0.0	-48.65	419.95	13.06	-35.59
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CCNC(=O)C1=CC=CO1	REAL300004712956	0	53	0.0	-47.52	404.30	7.36	-40.16
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CCNC(=O)C1=CC=CO1	REAL300004712956	1	53	0.0	-55.62	411.79	7.33	-48.29
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC2=CC=C(OC)C=C2N1	REAL300004712957	0	54	0.0	-58.93	400.42	9.56	-49.37
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC2=CC=C(OC)C=C2N1	REAL300004712957	1	54	0.0	-58.49	401.96	9.65	-48.84
CCOCCC(=O)N(CCC(=O)[O-])CC1CCC[N@@H+]1CC	REAL300004712958	0	49	0.0	-52.48	366.59	7.93	-44.55
CCOCCC(=O)N(CCC(=O)[O-])CC1CCC[N@H+]1CC	REAL300004712958	1	49	0.0	-47.16	369.06	8.37	-38.79
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC1=CC=C(N2C=CC=N2)C=C1	REAL300004712959	0	56	0.0	-50.02	431.90	12.51	-37.51
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC1=CC=C(N2C=CC=N2)C=C1	REAL300004712959	1	56	0.0	-50.79	425.87	12.90	-37.89
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC(C2=CC=C(C)O2)=NN1	REAL300004712960	0	53	0.0	-56.70	413.12	9.50	-47.20
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC(C2=CC=C(C)O2)=NN1	REAL300004712960	1	53	0.0	-55.80	392.00	10.00	-45.80
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC(C)N1N=C(C)C=C1C	REAL300004712961	0	58	0.0	-53.13	433.95	10.85	-42.28
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC(C)N1N=C(C)C=C1C	REAL300004712961	1	58	0.0	-57.90	430.40	10.19	-47.71
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=NN(C(C)(C)C)C(C2CC2)=C1	REAL300004712962	0	62	0.0	-55.76	454.63	12.03	-43.73
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=NN(C(C)(C)C)C(C2CC2)=C1	REAL300004712962	1	62	0.0	-45.37	439.65	12.00	-33.37
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=NN(C(C)(C)C)C(C)=C1	REAL300004712963	0	58	0.0	-56.35	423.96	10.62	-45.73
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=NN(C(C)(C)C)C(C)=C1	REAL300004712963	1	58	0.0	-56.92	416.29	10.22	-46.70
CCOC1CC1C(=O)N(CCC(=O)[O-])CC1CCC[N@@H+]1CC	REAL300004712964	0	50	0.0	-53.86	377.70	8.27	-45.59
CCOC1CC1C(=O)N(CCC(=O)[O-])CC1CCC[N@H+]1CC	REAL300004712964	1	50	0.0	-46.26	380.48	10.33	-35.93
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=C(Cl)N=CS1	REAL300004712965	0	42	0.0	-45.24	336.10	7.78	-37.46
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=C(Cl)N=CS1	REAL300004712965	1	42	0.0	-44.95	339.67	8.10	-36.85
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=C(C)C=C(Br)O1	REAL300004712966	0	46	0.0	-55.51	373.77	9.77	-45.74
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=C(C)C=C(Br)O1	REAL300004712966	1	46	0.0	-50.12	365.84	10.63	-39.49
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CN1N=C(C)C(Cl)=C1C	REAL300004712967	0	52	0.0	-54.14	411.67	9.72	-44.42
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CN1N=C(C)C(Cl)=C1C	REAL300004712967	1	52	0.0	-53.81	412.22	10.66	-43.15
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=NC(C)=N1	REAL300004712968	0	47	0.0	-48.71	354.80	9.64	-39.07
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=NC(C)=N1	REAL300004712968	1	47	0.0	-56.27	353.05	8.77	-47.50
CCCSCC(=O)N(CCC(=O)[O-])CC1CCC[N@@H+]1CC	REAL300004712969	0	49	0.0	-51.72	375.93	9.68	-42.04
CCCSCC(=O)N(CCC(=O)[O-])CC1CCC[N@H+]1CC	REAL300004712969	1	49	0.0	-46.27	381.59	10.42	-35.85
CCCS(=O)(=O)CC(=O)N(CCC(=O)[O-])CC1CCC[N@@H+]1CC	REAL300004712970	0	51	0.0	-58.46	394.16	6.27	-52.19
CCCS(=O)(=O)CC(=O)N(CCC(=O)[O-])CC1CCC[N@H+]1CC	REAL300004712970	1	51	0.0	-51.90	398.02	7.03	-44.87
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=C(OCC2CC2)C=C1	REAL300004712971	0	57	0.0	-50.11	435.53	12.04	-38.07
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=C(OCC2CC2)C=C1	REAL300004712971	1	57	0.0	-51.89	422.42	11.17	-40.72
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CNC1=CC=CC=C1[N+](=O)[O-]	REAL300004712972	0	53	0.0	-50.93	409.55	10.26	-40.67
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CNC1=CC=CC=C1[N+](=O)[O-]	REAL300004712972	1	53	0.0	-51.26	409.35	10.82	-40.44
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CCOCC1=CC=CC=C1	REAL300004712973	0	56	0.0	-53.31	427.34	10.91	-42.40
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CCOCC1=CC=CC=C1	REAL300004712973	1	56	0.0	-54.00	426.50	10.97	-43.03
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=CC([N+](=O)[O-])=C1	REAL300004712974	0	48	0.0	-53.69	371.96	10.25	-43.44
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=CC([N+](=O)[O-])=C1	REAL300004712974	1	48	0.0	-50.82	367.68	10.01	-40.81
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=CC=C1Br	REAL300004712975	0	46	0.0	-49.94	364.02	10.34	-39.60
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=CC=C1Br	REAL300004712975	1	46	0.0	-50.09	363.42	11.21	-38.88
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC1=CC=CC2=CC=CC=C21	REAL300004712976	0	55	0.0	-47.88	411.74	13.24	-34.64
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC1=CC=CC2=CC=CC=C21	REAL300004712976	1	55	0.0	-49.65	411.62	13.90	-35.75
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CNC(=O)C1=CC=CC=C1	REAL300004712977	0	53	0.0	-53.99	407.71	8.93	-45.06
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CNC(=O)C1=CC=CC=C1	REAL300004712977	1	53	0.0	-55.62	405.42	9.47	-46.15
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=C(Br)C=C1	REAL300004712978	0	46	0.0	-49.08	373.85	10.83	-38.25
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=C(Br)C=C1	REAL300004712978	1	46	0.0	-53.72	361.82	10.08	-43.64
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CSC1=CC(C)=CC=C1C	REAL300004712979	0	56	0.0	-47.26	431.79	12.91	-34.35
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CSC1=CC(C)=CC=C1C	REAL300004712979	1	56	0.0	-53.94	423.38	12.18	-41.76
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=C(Cl)C=C1	REAL300004712980	0	46	0.0	-49.09	369.28	10.73	-38.36
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=C(Cl)C=C1	REAL300004712980	1	46	0.0	-53.80	357.26	9.97	-43.83
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC1=CC=CS1	REAL300004712981	0	46	0.0	-46.40	363.59	10.27	-36.13
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC1=CC=CS1	REAL300004712981	1	46	0.0	-46.59	358.58	10.86	-35.73
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=C(C(C)(C)C)C=C1	REAL300004712982	0	58	0.0	-48.78	428.70	12.55	-36.23
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=C(C(C)(C)C)C=C1	REAL300004712982	1	58	0.0	-47.84	415.84	12.91	-34.93
CCCCCCCC(=O)N(CCC(=O)[O-])CC1CCC[N@@H+]1CC	REAL300004712983	0	57	0.0	-45.74	417.47	12.71	-33.03
CCCCCCCC(=O)N(CCC(=O)[O-])CC1CCC[N@H+]1CC	REAL300004712983	1	57	0.0	-45.10	420.84	12.07	-33.03
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=C([N+](=O)[O-])C=C1	REAL300004712984	0	48	0.0	-51.06	374.33	10.77	-40.29
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=C([N+](=O)[O-])C=C1	REAL300004712984	1	48	0.0	-52.86	367.99	11.28	-41.58
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=C(C)C=CS1	REAL300004712985	0	46	0.0	-51.33	354.10	9.17	-42.16
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=C(C)C=CS1	REAL300004712985	1	46	0.0	-45.81	345.43	10.08	-35.73
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=C(C)S1	REAL300004712986	0	46	0.0	-52.16	350.14	8.92	-43.24
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=C(C)S1	REAL300004712986	1	46	0.0	-45.57	352.32	10.14	-35.43
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=C(OC2=CC=CC=C2)C=C1	REAL300004712987	0	57	0.0	-44.79	430.01	12.79	-32.00
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=C(OC2=CC=CC=C2)C=C1	REAL300004712987	1	57	0.0	-55.61	431.28	12.30	-43.31
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=C(C(F)(F)F)C=C1	REAL300004712988	0	49	0.0	-50.13	391.28	11.23	-38.90
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=C(C(F)(F)F)C=C1	REAL300004712988	1	49	0.0	-54.42	379.23	10.46	-43.96
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=CC(Cl)=C1	REAL300004712989	0	46	0.0	-52.83	360.50	10.09	-42.74
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=CC(Cl)=C1	REAL300004712989	1	46	0.0	-54.40	356.23	9.86	-44.54
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=CC(C(F)(F)F)=C1	REAL300004712990	0	49	0.0	-52.81	382.46	10.58	-42.23
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=CC(C(F)(F)F)=C1	REAL300004712990	1	49	0.0	-49.81	378.52	10.36	-39.45
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=C(Cl)C=C1[N+](=O)[O-]	REAL300004712991	0	48	0.0	-81.51	381.31	11.28	-70.23
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=C(Cl)C=C1[N+](=O)[O-]	REAL300004712991	1	48	0.0	-56.15	383.57	12.56	-43.59
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C=CC1=CC=CO1	REAL300004712992	0	47	0.0	-55.86	363.48	9.26	-46.60
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C=CC1=CC=CO1	REAL300004712992	1	47	0.0	-55.27	364.12	9.56	-45.71
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C=CC1=CC=C([N+](=O)[O-])C=C1	REAL300004712993	0	52	0.0	-54.72	409.93	12.09	-42.63
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C=CC1=CC=C([N+](=O)[O-])C=C1	REAL300004712993	1	52	0.0	-52.21	409.08	13.03	-39.18
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC2=CC=CC=C2C=C1	REAL300004712994	0	52	0.0	-52.10	380.14	11.38	-40.72
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC2=CC=CC=C2C=C1	REAL300004712994	1	52	0.0	-52.47	384.31	12.78	-39.69
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=CN1C	REAL300004712995	0	47	0.0	-57.39	335.39	8.56	-48.83
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=CN1C	REAL300004712995	1	47	0.0	-56.18	342.53	8.85	-47.33
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=C2NC3=C(CCCC3)C2=C1	REAL300004712996	0	60	0.0	-57.06	438.64	12.03	-45.03
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=C2NC3=C(CCCC3)C2=C1	REAL300004712996	1	60	0.0	-54.04	434.31	11.82	-42.22
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC1=CC=C2CCCC2=C1	REAL300004712997	0	56	0.0	-48.10	418.87	13.07	-35.03
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC1=CC=C2CCCC2=C1	REAL300004712997	1	56	0.0	-53.16	410.46	12.35	-40.81
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1CC2=CC=CC=C2O1	REAL300004712998	0	51	0.0	-50.52	382.31	11.19	-39.33
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1CC2=CC=CC=C2O1	REAL300004712998	1	51	0.0	-52.06	374.19	11.48	-40.58
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CCC1=CC=C(C2CC2C)O1	REAL300004712999	0	59	0.0	-47.90	450.51	13.32	-34.58
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CCC1=CC=C(C2CC2C)O1	REAL300004712999	1	59	0.0	-50.53	446.96	13.81	-36.72
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC2=CC(Cl)=CC=C2N1	REAL300004713000	0	50	0.0	-52.38	387.73	10.78	-41.60
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC2=CC(Cl)=CC=C2N1	REAL300004713000	1	50	0.0	-51.99	389.23	10.88	-41.11
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=C2NN=CC2=CC=C1	REAL300004713001	0	49	0.0	-55.50	371.02	8.23	-47.27
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=C2NN=CC2=CC=C1	REAL300004713001	1	49	0.0	-52.66	364.71	8.09	-44.57
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=CC2=CNN=C21	REAL300004713001	1	49	0.0	-57.64	374.17	8.49	-49.15
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=CC2=CNN=C21	REAL300004713001	1	49	0.0	-55.23	373.37	9.58	-45.65
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC2=CC(C)=CC=C2N1	REAL300004713002	0	53	0.0	-54.25	393.06	11.15	-43.10
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC2=CC(C)=CC=C2N1	REAL300004713002	1	53	0.0	-54.34	393.93	11.03	-43.31
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=C2N=C(C)C=C(C)N2N=C1	REAL300004713003	0	54	0.0	-58.96	409.53	10.63	-48.33
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=C2N=C(C)C=C(C)N2N=C1	REAL300004713003	1	54	0.0	-68.02	406.38	10.34	-57.68
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=C(C)SC(C2=CC=CO2)=N1	REAL300004713004	0	52	0.0	-61.72	410.05	10.37	-51.35
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=C(C)SC(C2=CC=CO2)=N1	REAL300004713004	1	52	0.0	-55.74	408.37	11.58	-44.16
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=C(C)N(C2=CC=CC(C)=C2)N=C1	REAL300004713005	0	59	0.0	-60.44	443.61	11.96	-48.48
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=C(C)N(C2=CC=CC(C)=C2)N=C1	REAL300004713005	1	59	0.0	-56.87	447.52	12.97	-43.90
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C(F)(F)C1=CC=CC=C1	REAL300004713006	0	49	0.0	-50.40	378.35	11.18	-39.22
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C(F)(F)C1=CC=CC=C1	REAL300004713006	1	49	0.0	-51.11	373.06	11.65	-39.46
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CCC1=NC(C2=CC=CO2)=NO1	REAL300004713007	0	54	0.0	-60.58	424.77	8.12	-52.46
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CCC1=NC(C2=CC=CO2)=NO1	REAL300004713007	1	54	0.0	-54.57	423.78	9.26	-45.31
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=C(C)N(C2=CC=C(C)C=C2)N=C1	REAL300004713008	0	59	0.0	-59.89	443.60	11.97	-47.92
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=C(C)N(C2=CC=C(C)C=C2)N=C1	REAL300004713008	1	59	0.0	-52.04	446.19	13.21	-38.83
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC1=CC=CC([N+](=O)[O-])=C1	REAL300004713009	0	51	0.0	-48.38	401.76	11.98	-36.40
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC1=CC=CC([N+](=O)[O-])=C1	REAL300004713009	1	51	0.0	-56.80	393.14	11.10	-45.70
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC2=CC=CC=C2N1C	REAL300004713010	0	53	0.0	-58.11	396.94	11.33	-46.78
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC2=CC=CC=C2N1C	REAL300004713010	1	53	0.0	-53.58	384.47	12.03	-41.55
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=C([N+](=O)[O-])C(OC)=C1	REAL300004713011	0	52	0.0	-62.33	398.87	10.38	-51.95
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=C([N+](=O)[O-])C(OC)=C1	REAL300004713011	1	52	0.0	-57.26	400.58	11.36	-45.90
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C(OC)C1=CC=CC=C1	REAL300004713012	0	53	0.0	-53.18	388.68	10.03	-43.15
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C(OC)C1=CC=CC=C1	REAL300004713012	1	53	0.0	-48.43	378.78	10.81	-37.62
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC1=CC(F)=CC=C1F	REAL300004713013	0	49	0.0	-51.22	383.77	10.90	-40.32
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC1=CC(F)=CC=C1F	REAL300004713013	1	49	0.0	-53.28	381.71	10.62	-42.66
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=C(C)C(Br)=C1	REAL300004713014	0	49	0.0	-53.83	382.95	10.81	-43.02
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=C(C)C(Br)=C1	REAL300004713014	1	49	0.0	-52.26	384.55	11.82	-40.44
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC2=CC=CC(OC)=C2O1	REAL300004713015	0	53	0.0	-63.87	403.69	9.68	-54.19
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC2=CC=CC(OC)=C2O1	REAL300004713015	1	53	0.0	-55.97	403.52	10.85	-45.12
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1CCCC(C)C1	REAL300004713016	0	55	0.0	-46.29	382.89	10.97	-35.32
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1CCCC(C)C1	REAL300004713016	1	55	0.0	-47.19	375.58	11.34	-35.85
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=NOC(C2=CC=CC=C2F)=C1	REAL300004713017	0	52	0.0	-62.71	416.87	11.83	-50.88
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=NOC(C2=CC=CC=C2F)=C1	REAL300004713017	1	52	0.0	-54.34	402.64	11.81	-42.53
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C(C)CC1=CC=CC=C1	REAL300004713018	0	55	0.0	-73.25	398.01	11.24	-62.01
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C(C)CC1=CC=CC=C1	REAL300004713018	1	55	0.0	-53.32	397.80	11.47	-41.85
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC1=CN(C)C2=CC=CC=C12	REAL300004713019	0	56	0.0	-52.18	427.71	12.94	-39.24
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC1=CN(C)C2=CC=CC=C12	REAL300004713019	1	56	0.0	-52.41	424.34	13.58	-38.83
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC1=CNC2=CC=C(OC)C=C12	REAL300004713020	0	57	0.0	-47.44	432.21	10.54	-36.90
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC1=CNC2=CC=C(OC)C=C12	REAL300004713020	1	57	0.0	-55.77	431.45	11.14	-44.63
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CCCOCC1=CC=CC=C1	REAL300004713021	0	59	0.0	-47.23	450.46	12.18	-35.05
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CCCOCC1=CC=CC=C1	REAL300004713021	1	59	0.0	-53.40	446.61	11.38	-42.02
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC1=C(C)NC2=CC=CC=C21	REAL300004713022	0	56	0.0	-48.37	424.72	11.71	-36.66
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC1=C(C)NC2=CC=CC=C21	REAL300004713022	1	56	0.0	-53.40	422.80	12.24	-41.16
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=C(F)C(C)=C1	REAL300004713023	0	49	0.0	-56.05	370.39	10.32	-45.73
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=C(F)C(C)=C1	REAL300004713023	1	49	0.0	-50.39	371.80	11.31	-39.08
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC1=CC=CC(C)=C1	REAL300004713024	0	52	0.0	-46.86	394.95	11.98	-34.88
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC1=CC=CC(C)=C1	REAL300004713024	1	52	0.0	-52.83	386.33	11.10	-41.73
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=C(OC)C=C1C	REAL300004713025	0	53	0.0	-56.53	388.70	9.19	-47.34
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=C(OC)C=C1C	REAL300004713025	1	53	0.0	-55.52	393.39	9.35	-46.17
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC(C)=NN1	REAL300004713026	0	46	0.0	-50.33	340.32	8.16	-42.17
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC(C)=NN1	REAL300004713026	1	46	0.0	-57.17	342.76	8.24	-48.93
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=NNC(C)=C1	REAL300004713026	1	46	0.0	-49.17	346.19	8.21	-40.96
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=NNC(C)=C1	REAL300004713026	1	46	0.0	-56.28	346.68	7.29	-48.99
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1CC=CCC1	REAL300004713027	0	50	0.0	-47.92	363.69	10.49	-37.43
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1CC=CCC1	REAL300004713027	1	50	0.0	-48.42	355.14	10.86	-37.56
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CCN1C=CC2=CC=CC=C21	REAL300004713028	0	56	0.0	-50.14	427.57	13.16	-36.98
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CCN1C=CC2=CC=CC=C21	REAL300004713028	1	56	0.0	-51.82	424.20	13.80	-38.02
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=C(Cl)C(Cl)=C1	REAL300004713029	0	46	0.0	-57.84	375.30	10.61	-47.23
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=C(Cl)C(Cl)=C1	REAL300004713029	1	46	0.0	-47.48	377.01	11.59	-35.89
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=CC=C1	REAL300004713030	0	46	0.0	-46.67	346.16	10.10	-36.57
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=CC=C1	REAL300004713030	1	46	0.0	-49.22	338.28	10.52	-38.70
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=C(NC(C)=O)C=C1	REAL300004713031	0	53	0.0	-53.18	397.28	8.80	-44.38
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=C(NC(C)=O)C=C1	REAL300004713031	1	53	0.0	-60.17	404.13	8.67	-51.50
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CCC1=CC=CC=C1	REAL300004713032	0	52	0.0	-44.33	384.99	11.71	-32.62
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CCC1=CC=CC=C1	REAL300004713032	1	52	0.0	-51.91	392.47	11.69	-40.22
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CCCC1=CNC2=CC=CC=C12	REAL300004713033	0	59	0.0	-50.82	448.17	12.81	-38.01
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CCCC1=CNC2=CC=CC=C12	REAL300004713033	1	59	0.0	-51.10	444.80	13.44	-37.66
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=CC(Br)=C1	REAL300004713034	0	46	0.0	-52.81	365.06	10.18	-42.63
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=CC(Br)=C1	REAL300004713034	1	46	0.0	-53.80	360.79	9.97	-43.83
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)COC1=CC=CC=C1	REAL300004713035	0	50	0.0	-53.99	372.06	10.06	-43.93
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)COC1=CC=CC=C1	REAL300004713035	1	50	0.0	-48.94	379.97	11.60	-37.34
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=CC(OC2=CC=CC=C2)=C1	REAL300004713036	0	57	0.0	-52.73	427.33	12.10	-40.63
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=CC(OC2=CC=CC=C2)=C1	REAL300004713036	1	57	0.0	-47.22	427.60	13.44	-33.78
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CCC1CCCO1	REAL300004713037	0	53	0.0	-53.06	388.92	8.77	-44.29
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CCC1CCCO1	REAL300004713037	1	53	0.0	-53.26	387.79	8.60	-44.66
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=NN(C2=CC=CC=C2F)C=C1	REAL300004713038	0	53	0.0	-64.70	406.45	11.68	-53.02
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=NN(C2=CC=CC=C2F)C=C1	REAL300004713038	1	53	0.0	-56.00	402.17	12.51	-43.49
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=NN(C2=CC=C(F)C=C2)C=C1	REAL300004713039	0	53	0.0	-60.00	405.60	11.50	-48.50
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=NN(C2=CC=C(F)C=C2)C=C1	REAL300004713039	1	53	0.0	-52.67	406.33	12.55	-40.12
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=NN(C2=CC=CC=C2)C=C1	REAL300004713040	0	53	0.0	-61.21	400.76	11.38	-49.83
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=NN(C2=CC=CC=C2)C=C1	REAL300004713040	1	53	0.0	-50.90	392.52	11.68	-39.22
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1COCCO1	REAL300004713041	0	48	0.0	-56.09	344.45	6.40	-49.69
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1COCCO1	REAL300004713041	1	48	0.0	-50.47	351.22	7.59	-42.88
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CCCOCCC1=CC=CC=C1	REAL300004713042	0	62	0.0	-46.88	471.96	12.96	-33.92
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CCCOCCC1=CC=CC=C1	REAL300004713042	1	62	0.0	-47.71	468.41	13.45	-34.26
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=C(Cl)C2=CC=CC=C2N1	REAL300004713043	0	50	0.0	-52.49	394.89	11.30	-41.19
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=C(Cl)C2=CC=CC=C2N1	REAL300004713043	1	50	0.0	-49.87	388.57	10.68	-39.19
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC(C2=CC=C(C)C=C2)=NO1	REAL300004713044	0	55	0.0	-62.39	423.08	11.42	-50.97
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC(C2=CC=C(C)C=C2)=NO1	REAL300004713044	1	55	0.0	-63.61	421.06	11.46	-52.15
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=C(S(=O)(=O)NC)O1	REAL300004713045	0	51	0.0	-66.69	413.33	4.58	-62.11
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=C(S(=O)(=O)NC)O1	REAL300004713045	1	51	0.0	-62.61	407.00	5.34	-57.27
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CCCC1=NC(C(C)(C)C)=NO1	REAL300004713046	0	62	0.0	-48.99	469.73	10.11	-38.88
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CCCC1=NC(C(C)(C)C)=NO1	REAL300004713046	1	62	0.0	-53.60	467.27	9.67	-43.93
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CCCC1=NC(C)=NO1	REAL300004713047	0	53	0.0	-49.16	408.01	8.49	-40.67
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CCCC1=NC(C)=NO1	REAL300004713047	1	53	0.0	-53.74	405.55	8.06	-45.68
CCC1=NOC(CCCC(=O)N(CCC(=O)[O-])CC2CCC[N@H+]2CC)=N1	REAL300004713048	0	56	0.0	-46.14	419.55	8.70	-37.44
CCC1=NOC(CCCC(=O)N(CCC(=O)[O-])CC2CCC[N@@H+]2CC)=N1	REAL300004713048	1	56	0.0	-53.59	427.04	8.66	-44.93
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C(=O)NC1=NOC(C)=C1	REAL300004713049	0	49	0.0	-60.32	376.04	7.46	-52.86
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C(=O)NC1=NOC(C)=C1	REAL300004713049	1	49	0.0	-52.40	376.65	8.58	-43.82
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=C(Cl)C2=CC(F)=CC=C2N1	REAL300004713050	0	50	0.0	-49.97	400.92	11.35	-38.62
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=C(Cl)C2=CC(F)=CC=C2N1	REAL300004713050	1	50	0.0	-51.47	394.16	10.80	-40.67
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CSC(F)(F)F	REAL300004713051	0	43	0.0	-47.10	356.14	9.25	-37.85
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CSC(F)(F)F	REAL300004713051	1	43	0.0	-47.88	353.83	9.75	-38.13
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CSC(C2=CC=C(C)O2)=N1	REAL300004713052	0	52	0.0	-62.08	420.54	10.86	-51.22
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CSC(C2=CC=C(C)O2)=N1	REAL300004713052	1	52	0.0	-62.58	412.82	10.46	-52.12
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CCC1=CC=C(Cl)S1	REAL300004713053	0	49	0.0	-46.62	402.21	11.83	-34.79
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CCC1=CC=C(Cl)S1	REAL300004713053	1	49	0.0	-49.58	398.66	12.31	-37.27
CCOC1=CC=C2C=C(C(=O)N(CCC(=O)[O-])CC3CCC[N@@H+]3CC)NC2=C1	REAL300004713054	0	57	0.0	-58.52	423.81	10.58	-47.94
CCOC1=CC=C2C=C(C(=O)N(CCC(=O)[O-])CC3CCC[N@H+]3CC)NC2=C1	REAL300004713054	1	57	0.0	-58.24	422.94	10.70	-47.54
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC(=O)NC2=CC(F)=CC=C21	REAL300004713055	0	52	0.0	-60.21	404.03	8.57	-51.64
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC(=O)NC2=CC(F)=CC=C21	REAL300004713055	1	52	0.0	-59.61	406.90	8.73	-50.88
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=C(C)C2=C(CCCC2=O)O1	REAL300004713056	0	55	0.0	-56.22	409.06	10.48	-45.74
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=C(C)C2=C(CCCC2=O)O1	REAL300004713056	1	55	0.0	-45.81	402.10	10.82	-34.99
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=C(Cl)C2=CC=CC=C2N1C	REAL300004713057	0	53	0.0	-58.80	428.80	12.27	-46.53
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=C(Cl)C2=CC=CC=C2N1C	REAL300004713057	1	53	0.0	-49.58	398.34	11.74	-37.84
CCCC1=NOC(CCCC(=O)N(CCC(=O)[O-])CC2CCC[N@@H+]2CC)=N1	REAL300004713058	0	59	0.0	-53.37	448.53	9.43	-43.94
CCCC1=NOC(CCCC(=O)N(CCC(=O)[O-])CC2CCC[N@H+]2CC)=N1	REAL300004713058	1	59	0.0	-45.95	441.05	9.46	-36.49
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CN1C=CC2=CC(OC)=CC=C21	REAL300004713059	0	57	0.0	-50.32	433.00	11.89	-38.43
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CN1C=CC2=CC(OC)=CC=C21	REAL300004713059	1	57	0.0	-52.48	432.56	12.51	-39.97
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CNC=C1C	REAL300004713060	0	47	0.0	-50.71	351.45	8.26	-42.45
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CNC=C1C	REAL300004713060	1	47	0.0	-41.43	337.03	8.20	-33.23
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC1=CC2=CC=CC=C2C=C1	REAL300004713061	0	55	0.0	-48.02	419.66	13.57	-34.45
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC1=CC2=CC=CC=C2C=C1	REAL300004713061	1	55	0.0	-54.06	411.03	12.69	-41.37
CCOC1=CC=CC=C1C=CC(=O)N(CCC(=O)[O-])CC1CCC[N@@H+]1CC	REAL300004713062	0	57	0.0	-46.94	431.13	12.66	-34.28
CCOC1=CC=CC=C1C=CC(=O)N(CCC(=O)[O-])CC1CCC[N@H+]1CC	REAL300004713062	1	57	0.0	-54.02	431.41	11.37	-42.65
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=CC(OCC(C)C)=C1	REAL300004713063	0	59	0.0	-54.20	436.69	11.29	-42.91
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=CC(OCC(C)C)=C1	REAL300004713063	1	59	0.0	-51.30	432.40	11.06	-40.24
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C(C)OC1=CC=CC(Cl)=C1	REAL300004713064	0	53	0.0	-54.72	416.00	11.73	-42.99
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C(C)OC1=CC=CC(Cl)=C1	REAL300004713064	1	53	0.0	-82.31	406.54	11.06	-71.25
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C=CC1=CC=CC(C)=C1	REAL300004713065	0	53	0.0	-53.45	402.62	11.74	-41.71
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C=CC1=CC=CC(C)=C1	REAL300004713065	1	53	0.0	-46.96	402.32	13.03	-33.93
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=C(F)C(NC(C)=O)=C1	REAL300004713066	0	53	0.0	-58.88	403.47	8.63	-50.25
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=C(F)C(NC(C)=O)=C1	REAL300004713066	1	53	0.0	-49.00	406.76	9.63	-39.37
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=C(S(=O)(=O)CC)C=C1	REAL300004713067	0	55	0.0	-54.78	428.27	8.54	-46.24
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=C(S(=O)(=O)CC)C=C1	REAL300004713067	1	55	0.0	-56.98	421.78	9.02	-47.96
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CSCCC(C)C	REAL300004713068	0	55	0.0	-45.96	418.44	11.63	-34.33
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CSCCC(C)C	REAL300004713068	1	55	0.0	-51.51	414.99	10.97	-40.54
CCCCOC(C)C(=O)N(CCC(=O)[O-])CC1CCC[N@@H+]1CC	REAL300004713069	0	55	0.0	-76.46	400.89	9.69	-66.77
CCCCOC(C)C(=O)N(CCC(=O)[O-])CC1CCC[N@H+]1CC	REAL300004713069	1	55	0.0	-53.73	410.41	10.50	-43.23
C=CCCOC(C)C(=O)N(CCC(=O)[O-])CC1CCC[N@H+]1CC	REAL300004713070	0	53	0.0	-52.84	395.64	10.03	-42.81
C=CCCOC(C)C(=O)N(CCC(=O)[O-])CC1CCC[N@@H+]1CC	REAL300004713070	1	53	0.0	-75.90	392.20	9.47	-66.43
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C(C)OCCC(C)C	REAL300004713071	0	58	0.0	-52.88	421.90	10.78	-42.10
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C(C)OCCC(C)C	REAL300004713071	1	58	0.0	-76.48	418.45	10.21	-66.27
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C(C)OCC1CCCCO1	REAL300004713072	0	60	0.0	-53.66	438.20	9.77	-43.89
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C(C)OCC1CCCCO1	REAL300004713072	1	60	0.0	-78.77	433.09	9.44	-69.33
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C(C)OCC1CCCO1	REAL300004713073	0	57	0.0	-55.30	420.39	8.89	-46.41
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C(C)OCC1CCCO1	REAL300004713073	1	57	0.0	-53.85	418.89	8.83	-45.02
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C(C)OCC1CC1	REAL300004713074	0	53	0.0	-77.22	387.32	9.66	-67.56
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C(C)OCC1CC1	REAL300004713074	1	53	0.0	-53.92	393.28	9.98	-43.94
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CCCCC1=CC=C(C)C=C1	REAL300004713075	0	61	0.0	-47.11	459.16	14.21	-32.90
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CCCCC1=CC=C(C)C=C1	REAL300004713075	1	61	0.0	-47.92	455.79	14.85	-33.07
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CCCCOC1=CC=CC(C)=C1	REAL300004713076	0	62	0.0	-48.72	467.82	13.16	-35.56
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CCCCOC1=CC=CC(C)=C1	REAL300004713076	1	62	0.0	-49.56	464.26	13.65	-35.91
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC1=CC=CC(OC(C)C)=C1	REAL300004713077	0	59	0.0	-46.39	443.09	12.18	-34.21
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC1=CC=CC(OC(C)C)=C1	REAL300004713077	1	59	0.0	-47.14	436.74	12.54	-34.60
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CN=C(C2=CC=CC=C2)N=C1	REAL300004713078	0	54	0.0	-52.65	415.33	11.33	-41.32
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CN=C(C2=CC=CC=C2)N=C1	REAL300004713078	1	54	0.0	-52.73	409.24	11.86	-40.87
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1CC1C1=CN(C)N=C1	REAL300004713079	0	53	0.0	-55.73	396.45	9.55	-46.18
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1CC1C1=CN(C)N=C1	REAL300004713079	1	53	0.0	-54.46	397.24	9.54	-44.92
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CCOCCOC	REAL300004713080	0	53	0.0	-49.95	402.68	7.63	-42.32
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CCOCCOC	REAL300004713080	1	53	0.0	-54.56	400.22	7.19	-47.37
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C(C)CC1=CC=CC(F)=C1	REAL300004713081	0	55	0.0	-71.75	404.63	11.28	-60.47
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C(C)CC1=CC=CC(F)=C1	REAL300004713081	1	55	0.0	-70.57	409.58	11.50	-59.07
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C(C)CC1=CC=C(F)C=C1	REAL300004713082	0	55	0.0	-74.40	404.42	11.31	-63.09
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C(C)CC1=CC=C(F)C=C1	REAL300004713082	1	55	0.0	-54.83	412.07	11.73	-43.10
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CCC1=CSC=N1	REAL300004713083	0	48	0.0	-49.66	379.06	9.00	-40.66
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CCC1=CSC=N1	REAL300004713083	1	48	0.0	-50.86	375.71	9.62	-41.24
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CNC(=O)CC1CCCCC1	REAL300004713084	0	62	0.0	-52.60	452.16	9.88	-42.72
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CNC(=O)CC1CCCCC1	REAL300004713084	1	62	0.0	-54.22	449.88	10.42	-43.80
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C(C)NC(=O)CC1CCCCC1	REAL300004713085	0	65	0.0	-67.49	460.91	9.56	-57.93
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C(C)NC(=O)CC1CCCCC1	REAL300004713085	1	65	0.0	-64.67	464.71	9.73	-54.94
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC(C)NC(=O)C1CCCC1	REAL300004713086	0	62	0.0	-54.44	456.84	10.33	-44.11
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC(C)NC(=O)C1CCCC1	REAL300004713086	1	62	0.0	-54.92	450.90	11.06	-43.86
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CN(C2=CC=CC(C)=C2)N=N1	REAL300004713087	0	55	0.0	-56.75	420.10	11.57	-45.18
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CN(C2=CC=CC(C)=C2)N=N1	REAL300004713087	1	55	0.0	-56.30	414.45	11.04	-45.26
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CCC1=CC=CC(F)=C1F	REAL300004713088	0	52	0.0	-58.46	404.13	11.55	-46.91
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CCC1=CC=CC(F)=C1F	REAL300004713088	1	52	0.0	-55.63	403.25	12.70	-42.93
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C(C)C1=C(C)N(C)N=C1C	REAL300004713089	0	58	0.0	-53.77	416.24	9.72	-44.05
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C(C)C1=C(C)N(C)N=C1C	REAL300004713089	1	58	0.0	-71.59	412.21	10.62	-60.97
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)COCC1CCCO1	REAL300004713090	0	54	0.0	-50.21	405.09	8.86	-41.35
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)COCC1CCCO1	REAL300004713090	1	54	0.0	-55.14	401.44	8.28	-46.86
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=C(C)N=C(C(C)(C)C)S1	REAL300004713091	0	57	0.0	-52.78	415.49	9.14	-43.64
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=C(C)N=C(C(C)(C)C)S1	REAL300004713091	1	57	0.0	-52.06	423.42	9.45	-42.61
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CN1C=C(C)C2=CC=CC=C21	REAL300004713092	0	56	0.0	-51.24	428.44	13.27	-37.97
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CN1C=C(C)C2=CC=CC=C21	REAL300004713092	1	56	0.0	-51.01	424.92	13.89	-37.12
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC1=CNC2=CC(C)=CC=C12	REAL300004713093	0	56	0.0	-51.92	426.64	11.87	-40.05
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC1=CNC2=CC(C)=CC=C12	REAL300004713093	1	56	0.0	-52.12	423.27	12.51	-39.61
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC1=CNC2=CC(Cl)=CC=C12	REAL300004713094	0	53	0.0	-47.18	419.39	11.76	-35.42
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC1=CNC2=CC(Cl)=CC=C12	REAL300004713094	1	53	0.0	-51.88	418.62	12.36	-39.52
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC1=CC(Cl)=CC=C1Cl	REAL300004713095	0	49	0.0	-50.32	402.87	11.74	-38.58
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC1=CC(Cl)=CC=C1Cl	REAL300004713095	1	49	0.0	-52.21	400.52	11.46	-40.75
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC1CCCC(C)C1	REAL300004713096	0	58	0.0	-51.46	412.81	11.49	-39.97
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC1CCCC(C)C1	REAL300004713096	1	58	0.0	-51.30	398.27	10.97	-40.33
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC(C)C1CCCCC1	REAL300004713097	0	61	0.0	-45.11	428.21	12.69	-32.42
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC(C)C1CCCCC1	REAL300004713097	1	61	0.0	-46.04	421.57	13.05	-32.99
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CN(C2=CC=CC=C2)N=C1C	REAL300004713098	0	56	0.0	-56.46	425.09	12.24	-44.22
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CN(C2=CC=CC=C2)N=C1C	REAL300004713098	1	56	0.0	-54.48	414.61	11.02	-43.46
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CCCOC1=CC=CC=C1Cl	REAL300004713099	0	56	0.0	-47.42	440.94	12.26	-35.16
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CCCOC1=CC=CC=C1Cl	REAL300004713099	1	56	0.0	-48.24	437.39	12.75	-35.49
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=C(CS(C)(=O)=O)O1	REAL300004713100	0	52	0.0	-70.16	412.66	6.38	-63.78
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=C(CS(C)(=O)=O)O1	REAL300004713100	1	52	0.0	-55.71	413.41	7.51	-48.20
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C=CC1=CSC=N1	REAL300004713101	0	46	0.0	-58.34	366.10	8.32	-50.02
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C=CC1=CSC=N1	REAL300004713101	1	46	0.0	-57.50	367.90	8.56	-48.94
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CSCC(=O)C1=CC=CC=C1	REAL300004713102	0	55	0.0	-51.70	437.84	12.42	-39.28
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CSCC(=O)C1=CC=CC=C1	REAL300004713102	1	55	0.0	-50.41	434.48	13.05	-37.36
CCN1C=C(CC(=O)N(CCC(=O)[O-])CC2CCC[N@@H+]2CC)C2=CC=CC=C21	REAL300004713103	0	59	0.0	-52.22	446.20	14.48	-37.74
CCN1C=C(CC(=O)N(CCC(=O)[O-])CC2CCC[N@H+]2CC)C2=CC=CC=C21	REAL300004713103	1	59	0.0	-51.97	449.57	13.84	-38.13
CCCNC(=O)C1=CC=CC(C(=O)N(CCC(=O)[O-])CC2CCC[N@@H+]2CC)=C1	REAL300004713104	0	59	0.0	-54.11	438.86	9.24	-44.87
CCCNC(=O)C1=CC=CC(C(=O)N(CCC(=O)[O-])CC2CCC[N@H+]2CC)=C1	REAL300004713104	1	59	0.0	-54.57	439.37	9.28	-45.29
C#CCOC1=CC=C(C(=O)N(CCC(=O)[O-])CC2CCC[N@H+]2CC)C=C1	REAL300004713105	0	52	0.0	-51.38	402.73	10.82	-40.56
C#CCOC1=CC=C(C(=O)N(CCC(=O)[O-])CC2CCC[N@@H+]2CC)C=C1	REAL300004713105	1	52	0.0	-48.44	396.73	11.38	-37.06
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=CC(OCCCOC)=C1	REAL300004713106	0	60	0.0	-55.54	450.25	9.67	-45.87
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=CC(OCCCOC)=C1	REAL300004713106	1	60	0.0	-52.77	445.97	9.45	-43.32
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CCC1=CNC2=C(C)C=CC=C12	REAL300004713107	0	59	0.0	-57.33	445.53	12.17	-45.16
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CCC1=CNC2=C(C)C=CC=C12	REAL300004713107	1	59	0.0	-49.60	444.55	13.31	-36.29
CCC(=CC(=O)N(CCC(=O)[O-])CC1CCC[N@H+]1CC)C1=CC=C(C)C=C1	REAL300004713108	0	59	0.0	-53.72	436.98	13.15	-40.57
CCC(=CC(=O)N(CCC(=O)[O-])CC1CCC[N@@H+]1CC)C1=CC=C(C)C=C1	REAL300004713108	1	59	0.0	-47.54	439.12	14.32	-33.22
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC=CC1=CC=C(F)C=C1	REAL300004713109	0	53	0.0	-47.54	410.81	12.55	-34.99
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC=CC1=CC=C(F)C=C1	REAL300004713109	1	53	0.0	-48.87	408.51	13.08	-35.79
CCCC1=NC=C(C(=O)N(CCC(=O)[O-])CC2CCC[N@@H+]2CC)S1	REAL300004713110	0	51	0.0	-44.75	391.84	9.96	-34.79
CCCC1=NC=C(C(=O)N(CCC(=O)[O-])CC2CCC[N@H+]2CC)S1	REAL300004713110	1	51	0.0	-56.76	391.27	8.84	-47.92
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1CC1C1CCCCC1	REAL300004713111	0	59	0.0	-52.02	425.13	12.28	-39.74
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1CC1C1CCCCC1	REAL300004713111	1	59	0.0	-49.91	419.47	12.13	-37.78
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=NOC(C(C)(C)C)=C1	REAL300004713112	0	54	0.0	-58.39	411.82	10.68	-47.71
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=NOC(C(C)(C)C)=C1	REAL300004713112	1	54	0.0	-59.53	402.72	10.36	-49.17
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=C(N2C=NC=N2)C(C)=C1	REAL300004713113	0	55	0.0	-58.81	417.59	13.16	-45.65
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=C(N2C=NC=N2)C(C)=C1	REAL300004713113	1	55	0.0	-51.36	418.37	14.15	-37.21
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=C(N2C=NC=N2)C=C1C	REAL300004713114	0	55	0.0	-59.41	412.55	12.40	-47.01
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=C(N2C=NC=N2)C=C1C	REAL300004713114	1	55	0.0	-59.36	417.08	12.55	-46.81
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=C(C2=CC=CC=C2)N1C	REAL300004713115	0	57	0.0	-58.00	419.02	12.39	-45.61
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=C(C2=CC=CC=C2)N1C	REAL300004713115	1	57	0.0	-49.56	414.45	13.09	-36.47
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C(C)C1=CC=CC(F)=C1	REAL300004713116	0	52	0.0	-54.39	388.56	10.90	-43.49
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C(C)C1=CC=CC(F)=C1	REAL300004713116	1	52	0.0	-51.82	390.16	10.97	-40.85
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CN(CC2=CC=CS2)N=N1	REAL300004713117	0	52	0.0	-56.39	414.12	10.48	-45.91
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CN(CC2=CC=CS2)N=N1	REAL300004713117	1	52	0.0	-55.43	408.46	9.94	-45.49
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C(C)CC1=C(C)N(C)N=C1C	REAL300004713118	0	61	0.0	-73.89	436.74	9.85	-64.04
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C(C)CC1=C(C)N(C)N=C1C	REAL300004713118	1	61	0.0	-56.32	443.40	10.22	-46.10
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1CCC(C2=CC=CC=C2)CC1	REAL300004713119	0	62	0.0	-47.07	438.46	13.67	-33.40
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1CCC(C2=CC=CC=C2)CC1	REAL300004713119	1	62	0.0	-65.86	432.51	14.00	-51.86
CCCOCC(=O)N(CCC(=O)[O-])CC1CCC[N@@H+]1CC	REAL300004713120	0	49	0.0	-52.40	365.98	8.67	-43.73
CCCOCC(=O)N(CCC(=O)[O-])CC1CCC[N@H+]1CC	REAL300004713120	1	49	0.0	-46.98	371.64	9.35	-37.63
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=C([N+](=O)[O-])C=C1C	REAL300004713121	0	51	0.0	-59.51	387.47	10.53	-48.98
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=C([N+](=O)[O-])C=C1C	REAL300004713121	1	51	0.0	-58.14	392.14	10.72	-47.42
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CCCOC1=CC=C(F)C=C1F	REAL300004713122	0	56	0.0	-47.68	437.54	11.84	-35.84
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CCCOC1=CC=C(F)C=C1F	REAL300004713122	1	56	0.0	-48.67	434.00	12.33	-36.34
CCC1=NC(C)=C(C(=O)N(CCC(=O)[O-])CC2CCC[N@H+]2CC)S1	REAL300004713123	0	51	0.0	-51.53	392.75	8.76	-42.77
CCC1=NC(C)=C(C(=O)N(CCC(=O)[O-])CC2CCC[N@@H+]2CC)S1	REAL300004713123	1	51	0.0	-45.91	384.30	9.69	-36.22
CCCC(C)CC(=O)N(CCC(=O)[O-])CC1CCC[N@@H+]1CC	REAL300004713124	0	54	0.0	-46.00	388.99	11.47	-34.53
CCCC(C)CC(=O)N(CCC(=O)[O-])CC1CCC[N@H+]1CC	REAL300004713124	1	54	0.0	-45.10	391.30	10.96	-34.14
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CNC2=CC=C([N+](=O)[O-])C=C12	REAL300004713125	0	52	0.0	-52.69	397.67	10.06	-42.63
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CNC2=CC=C([N+](=O)[O-])C=C12	REAL300004713125	1	52	0.0	-48.00	408.03	11.09	-36.91
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CN=C(C2=NC=CC=N2)S1	REAL300004713126	0	50	0.0	-54.55	393.63	8.46	-46.09
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CN=C(C2=NC=CC=N2)S1	REAL300004713126	1	50	0.0	-54.05	395.70	8.75	-45.30
CCC(C)C(=O)N1CCCC(C(=O)N(CCC(=O)[O-])CC2CCC[N@@H+]2CC)C1	REAL300004713127	0	65	0.0	-46.89	453.50	11.57	-35.32
CCC(C)C(=O)N1CCCC(C(=O)N(CCC(=O)[O-])CC2CCC[N@H+]2CC)C1	REAL300004713127	1	65	0.0	-58.25	460.97	10.67	-47.58
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=CC2=CC=CC=C21	REAL300004713128	0	52	0.0	-55.08	400.72	12.25	-42.83
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=CC2=CC=CC=C21	REAL300004713128	1	52	0.0	-51.60	388.20	12.81	-38.79
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=C(OC)C([N+](=O)[O-])=C1	REAL300004713129	0	52	0.0	-52.77	395.33	10.14	-42.63
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=C(OC)C([N+](=O)[O-])=C1	REAL300004713129	1	52	0.0	-52.37	394.84	10.10	-42.27
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=C(C)C(C)=C1	REAL300004713130	0	52	0.0	-56.97	381.83	10.83	-46.14
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=C(C)C(C)=C1	REAL300004713130	1	52	0.0	-49.84	383.38	11.82	-38.02
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=CC([N+](=O)[O-])=C1C	REAL300004713131	0	51	0.0	-57.01	384.30	11.59	-45.42
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=CC([N+](=O)[O-])=C1C	REAL300004713131	1	51	0.0	-55.74	380.88	10.49	-45.25
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC1CC2CCC1C2	REAL300004713132	0	56	0.0	-51.82	393.74	11.09	-40.73
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC1CC2CCC1C2	REAL300004713132	1	56	0.0	-51.33	390.76	11.10	-40.23
CCC(C(=O)N(CCC(=O)[O-])CC1CCC[N@@H+]1CC)C1=CC=CC=C1	REAL300004713133	0	55	0.0	-53.94	403.66	11.62	-42.32
CCC(C(=O)N(CCC(=O)[O-])CC1CCC[N@H+]1CC)C1=CC=CC=C1	REAL300004713133	1	55	0.0	-77.15	394.68	11.20	-65.95
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C=CC1=CC=CC([N+](=O)[O-])=C1	REAL300004713134	0	52	0.0	-53.35	409.40	11.74	-41.61
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C=CC1=CC=CC([N+](=O)[O-])=C1	REAL300004713134	1	52	0.0	-52.20	409.76	12.04	-40.16
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=C(Cl)C2=CC=CC=C2S1	REAL300004713135	0	49	0.0	-54.57	381.03	10.67	-43.90
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=C(Cl)C2=CC=CC=C2S1	REAL300004713135	1	49	0.0	-53.62	388.72	10.98	-42.64
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC1=CC=C(Br)C=C1	REAL300004713136	0	49	0.0	-46.83	394.84	11.93	-34.90
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC1=CC=C(Br)C=C1	REAL300004713136	1	49	0.0	-47.88	388.73	12.32	-35.56
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CCC1CCCCC1	REAL300004713137	0	58	0.0	-45.29	415.54	12.15	-33.14
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CCC1CCCCC1	REAL300004713137	1	58	0.0	-45.93	412.21	12.78	-33.15
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CNC(=O)C1=CC=C(C)S1	REAL300004713138	0	53	0.0	-52.99	421.65	8.72	-44.27
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CNC(=O)C1=CC=C(C)S1	REAL300004713138	1	53	0.0	-60.80	413.27	8.00	-52.80
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CSC1CCS(=O)(=O)C1	REAL300004713139	0	53	0.0	-55.63	421.92	7.54	-48.09
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CSC1CCS(=O)(=O)C1	REAL300004713139	1	53	0.0	-57.58	418.47	8.17	-49.41
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=C(S(=O)(=O)NC)C=C1	REAL300004713140	0	54	0.0	-52.44	429.13	6.40	-46.04
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=C(S(=O)(=O)NC)C=C1	REAL300004713140	1	54	0.0	-60.76	417.10	5.62	-55.14
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC1=CC=C(OC)C(F)=C1	REAL300004713141	0	53	0.0	-45.72	399.31	10.28	-35.44
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC1=CC=C(OC)C(F)=C1	REAL300004713141	1	53	0.0	-53.47	403.23	11.07	-42.40
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC1=CC=C(CC(C)C)C=C1	REAL300004713142	0	61	0.0	-46.53	454.69	13.99	-32.54
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC1=CC=C(CC(C)C)C=C1	REAL300004713142	1	61	0.0	-47.40	448.61	14.38	-33.02
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=C(N2N=CC=C2C)C=C1	REAL300004713143	0	56	0.0	-54.73	429.81	11.82	-42.91
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=C(N2N=CC=C2C)C=C1	REAL300004713143	1	56	0.0	-49.33	417.37	12.23	-37.10
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC1CCS(=O)(=O)C1	REAL300004713144	0	52	0.0	-60.11	393.67	6.24	-53.87
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC1CCS(=O)(=O)C1	REAL300004713144	1	52	0.0	-57.88	386.76	6.10	-51.78
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=CC(N2CCCC2=O)=C1	REAL300004713145	0	57	0.0	-59.49	421.01	10.66	-48.83
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=CC(N2CCCC2=O)=C1	REAL300004713145	1	57	0.0	-57.22	416.74	10.48	-46.74
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC2=CC=CC=C2OC1	REAL300004713146	0	52	0.0	-57.56	386.80	9.99	-47.57
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC2=CC=CC=C2OC1	REAL300004713146	1	52	0.0	-45.75	371.31	10.51	-35.24
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CN(C)N=C1	REAL300004713147	0	46	0.0	-59.00	335.79	6.69	-52.31
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CN(C)N=C1	REAL300004713147	1	46	0.0	-58.48	342.48	7.04	-51.44
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CN(CC2=CC=CC=C2)N=C1	REAL300004713148	0	56	0.0	-60.16	417.21	10.56	-49.60
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CN(CC2=CC=CC=C2)N=C1	REAL300004713148	1	56	0.0	-59.79	423.89	10.91	-48.88
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CN(C2=CC=CC=C2)N=C1	REAL300004713149	0	53	0.0	-60.04	397.07	10.36	-49.68
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CN(C2=CC=CC=C2)N=C1	REAL300004713149	1	53	0.0	-59.60	398.41	10.45	-49.15
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=C2OCCOC2=C1	REAL300004713150	0	52	0.0	-55.24	384.40	8.57	-46.67
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=C2OCCOC2=C1	REAL300004713150	1	52	0.0	-54.68	383.90	8.52	-46.16
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CSC=C1	REAL300004713151	0	43	0.0	-52.39	330.12	8.50	-43.89
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CSC=C1	REAL300004713151	1	43	0.0	-51.45	330.59	8.40	-43.05
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CCCNC(=O)C1=CSC=C1	REAL300004713152	0	56	0.0	-54.12	442.68	9.33	-44.79
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CCCNC(=O)C1=CSC=C1	REAL300004713152	1	56	0.0	-55.79	439.30	9.96	-45.83
CCOC1=CC=CC=C1CCC(=O)N(CCC(=O)[O-])CC1CCC[N@@H+]1CC	REAL300004713153	0	59	0.0	-47.72	440.19	12.84	-34.88
CCOC1=CC=CC=C1CCC(=O)N(CCC(=O)[O-])CC1CCC[N@H+]1CC	REAL300004713153	1	59	0.0	-47.37	444.93	12.26	-35.11
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CCC1=CC=C(C(C)(C)C)C=C1	REAL300004713154	0	64	0.0	-47.10	470.97	14.30	-32.80
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CCC1=CC=C(C(C)(C)C)C=C1	REAL300004713154	1	64	0.0	-51.72	468.68	14.00	-37.72
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=C(OC)C=C1F	REAL300004713155	0	50	0.0	-49.74	370.30	8.44	-41.30
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=C(OC)C=C1F	REAL300004713155	1	50	0.0	-52.17	373.86	8.71	-43.46
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC(C)NC(=O)C1=CC=CC=C1	REAL300004713156	0	59	0.0	-56.51	449.19	10.74	-45.77
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC(C)NC(=O)C1=CC=CC=C1	REAL300004713156	1	59	0.0	-58.44	440.85	11.23	-47.21
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)COC1=CC=C(C(C)C)C=C1	REAL300004713157	0	59	0.0	-53.66	432.26	11.99	-41.67
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)COC1=CC=C(C(C)C)C=C1	REAL300004713157	1	59	0.0	-48.56	440.17	13.53	-35.03
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=C(CNC(C)=O)C=C1	REAL300004713158	0	56	0.0	-51.86	428.35	9.12	-42.74
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=C(CNC(C)=O)C=C1	REAL300004713158	1	56	0.0	-59.25	422.71	8.48	-50.77
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC1=CC=C(NC(C)=O)C=C1	REAL300004713159	0	56	0.0	-51.88	429.80	10.19	-41.69
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC1=CC=C(NC(C)=O)C=C1	REAL300004713159	1	56	0.0	-56.46	423.53	10.59	-45.87
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)COC1=CC=CC=C1C(C)(C)C	REAL300004713160	0	62	0.0	-47.31	453.45	13.61	-33.70
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)COC1=CC=CC=C1C(C)(C)C	REAL300004713160	1	62	0.0	-53.67	445.04	12.80	-40.87
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1CCS(=O)(=O)C1	REAL300004713161	0	49	0.0	-59.09	375.04	5.95	-53.14
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1CCS(=O)(=O)C1	REAL300004713161	1	49	0.0	-57.58	371.57	6.43	-51.15
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CN1C(C)=CC2=CC=CC=C21	REAL300004713162	0	56	0.0	-49.55	425.61	13.04	-36.51
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CN1C(C)=CC2=CC=CC=C21	REAL300004713162	1	56	0.0	-50.56	422.82	13.52	-37.04
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CCCOC1=CC=C(Cl)C=C1	REAL300004713163	0	56	0.0	-46.81	441.64	12.23	-34.58
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CCCOC1=CC=C(Cl)C=C1	REAL300004713163	1	56	0.0	-47.68	438.09	12.71	-34.97
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=C(C)N(C2=CC=CC=C2C)N=C1	REAL300004713164	0	59	0.0	-59.70	436.42	12.00	-47.70
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=C(C)N(C2=CC=CC=C2C)N=C1	REAL300004713164	1	59	0.0	-58.26	443.53	13.19	-45.07
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC1CCCO1	REAL300004713165	0	50	0.0	-53.08	358.95	8.26	-44.82
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC1CCCO1	REAL300004713165	1	50	0.0	-52.39	365.42	8.42	-43.97
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CSCCOC	REAL300004713166	0	50	0.0	-47.75	393.76	8.70	-39.05
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CSCCOC	REAL300004713166	1	50	0.0	-53.04	388.10	7.95	-45.09
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CNC(=O)CC1=CC=CC(F)=C1	REAL300004713167	0	56	0.0	-56.32	438.74	9.68	-46.64
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CNC(=O)CC1=CC=CC(F)=C1	REAL300004713167	1	56	0.0	-58.29	435.37	10.31	-47.98
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CN1CCCCCCC1=O	REAL300004713168	0	59	0.0	-60.28	412.53	10.01	-50.27
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CN1CCCCCCC1=O	REAL300004713168	1	59	0.0	-56.33	414.33	10.22	-46.11
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC(Cl)=C(Cl)N1C	REAL300004713169	0	47	0.0	-54.98	383.53	10.11	-44.87
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC(Cl)=C(Cl)N1C	REAL300004713169	1	47	0.0	-51.27	373.14	10.87	-40.40
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CCN1CCCS1(=O)=O	REAL300004713170	0	54	0.0	-60.78	416.45	6.50	-54.28
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CCN1CCCS1(=O)=O	REAL300004713170	1	54	0.0	-59.73	414.73	6.21	-53.52
CCCOC1=CC=C(C=CC(=O)N(CCC(=O)[O-])CC2CCC[N@@H+]2CC)C=C1	REAL300004713171	0	60	0.0	-52.97	454.33	12.41	-40.56
CCCOC1=CC=C(C=CC(=O)N(CCC(=O)[O-])CC2CCC[N@H+]2CC)C=C1	REAL300004713171	1	60	0.0	-51.46	454.52	12.46	-39.00
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC1CCOCC1	REAL300004713172	0	53	0.0	-47.11	384.44	9.18	-37.93
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC1CCOCC1	REAL300004713172	1	53	0.0	-47.15	378.31	9.54	-37.61
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C=C(C)C1=CC=CC=C1	REAL300004713173	0	53	0.0	-53.86	401.47	11.94	-41.92
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C=C(C)C1=CC=CC=C1	REAL300004713173	1	53	0.0	-52.40	395.75	11.79	-40.61
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1CCCC2=CC=CC=C21	REAL300004713174	0	56	0.0	-53.92	397.45	12.04	-41.88
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1CCCC2=CC=CC=C21	REAL300004713174	1	56	0.0	-61.85	392.05	12.25	-49.60
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C(C)S(C)(=O)=O	REAL300004713175	0	48	0.0	-56.53	365.04	5.49	-51.04
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C(C)S(C)(=O)=O	REAL300004713175	1	48	0.0	-57.42	365.60	5.73	-51.69
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C(C)SC	REAL300004713176	0	46	0.0	-78.95	341.36	8.11	-70.84
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C(C)SC	REAL300004713176	1	46	0.0	-75.20	347.15	8.36	-66.84
CCSCCC(=O)N(CCC(=O)[O-])CC1CCC[N@@H+]1CC	REAL300004713177	0	49	0.0	-52.47	377.27	10.01	-42.46
CCSCCC(=O)N(CCC(=O)[O-])CC1CCC[N@H+]1CC	REAL300004713177	1	49	0.0	-47.19	379.73	10.45	-36.74
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CS(=O)(=O)C1CCCC1	REAL300004713178	0	55	0.0	-47.73	408.56	7.76	-39.97
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CS(=O)(=O)C1CCCC1	REAL300004713178	1	55	0.0	-51.87	412.65	8.71	-43.16
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC1=CC=CC=C1OC(C)C	REAL300004713179	0	59	0.0	-49.61	441.72	12.03	-37.58
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC1=CC=CC=C1OC(C)C	REAL300004713179	1	59	0.0	-49.81	437.04	12.66	-37.15
CCC1=CC=C(C(=O)N(CCC(=O)[O-])CC2CCC[N@H+]2CC)O1	REAL300004713180	0	49	0.0	-54.86	377.67	9.97	-44.89
CCC1=CC=C(C(=O)N(CCC(=O)[O-])CC2CCC[N@@H+]2CC)O1	REAL300004713180	1	49	0.0	-48.76	371.28	10.75	-38.01
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=CC(C(N)=O)=C1	REAL300004713181	0	50	0.0	-57.14	378.22	6.33	-50.81
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=CC(C(N)=O)=C1	REAL300004713181	1	50	0.0	-54.92	373.95	6.13	-48.79
C=CCOC1=CC=C(C(=O)N(CCC(=O)[O-])CC2CCC[N@H+]2CC)C=C1	REAL300004713182	0	54	0.0	-46.86	409.83	10.87	-35.99
C=CCOC1=CC=C(C(=O)N(CCC(=O)[O-])CC2CCC[N@@H+]2CC)C=C1	REAL300004713182	1	54	0.0	-47.31	403.85	11.42	-35.89
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CNC(=O)CCC(C)C	REAL300004713183	0	58	0.0	-52.71	432.88	8.68	-44.03
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CNC(=O)CCC(C)C	REAL300004713183	1	58	0.0	-54.40	430.59	9.22	-45.18
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC1CC(C)CC(C)(C)C1	REAL300004713184	0	64	0.0	-51.35	446.77	12.37	-38.98
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC1CC(C)CC(C)(C)C1	REAL300004713184	1	64	0.0	-50.88	444.59	12.26	-38.62
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC(C)CC(C)C	REAL300004713185	0	57	0.0	-45.24	408.81	11.45	-33.79
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC(C)CC(C)C	REAL300004713185	1	57	0.0	-45.87	406.14	11.98	-33.89
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C=CC1=CC=CC(OC(C)C)=C1	REAL300004713186	0	60	0.0	-53.29	450.54	11.92	-41.37
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C=CC1=CC=CC(OC(C)C)=C1	REAL300004713186	1	60	0.0	-52.38	451.30	12.27	-40.11
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1CCC2=CC=CC=C21	REAL300004713187	0	53	0.0	-53.84	377.37	10.78	-43.06
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1CCC2=CC=CC=C21	REAL300004713187	1	53	0.0	-54.36	386.73	11.37	-42.99
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC1=CC=C(S(N)(=O)=O)C=C1	REAL300004713188	0	54	0.0	-53.79	427.72	6.27	-47.52
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC1=CC=C(S(N)(=O)=O)C=C1	REAL300004713188	1	54	0.0	-56.07	421.68	6.65	-49.42
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=CC([N+](=O)[O-])=C1N	REAL300004713189	0	50	0.0	-55.51	379.83	9.31	-46.20
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=CC([N+](=O)[O-])=C1N	REAL300004713189	1	50	0.0	-53.38	380.26	9.57	-43.81
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC(C1=CC=CC=C1)C(C)C	REAL300004713190	0	61	0.0	-43.89	440.92	13.48	-30.41
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC(C1=CC=CC=C1)C(C)C	REAL300004713190	1	61	0.0	-51.66	441.78	12.83	-38.83
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C(C)C1=CC=C2OCCOC2=C1	REAL300004713191	0	58	0.0	-55.43	425.01	10.05	-45.38
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C(C)C1=CC=C2OCCOC2=C1	REAL300004713191	1	58	0.0	-77.01	427.09	9.96	-67.05
CCC(CC(=O)N(CCC(=O)[O-])CC1CCC[N@@H+]1CC)C1=CC=CC=C1	REAL300004713192	0	58	0.0	-49.00	425.49	13.59	-35.41
CCC(CC(=O)N(CCC(=O)[O-])CC1CCC[N@H+]1CC)C1=CC=CC=C1	REAL300004713192	1	58	0.0	-47.08	430.76	13.04	-34.04
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=C(C)N=C(CC(C)C)S1	REAL300004713193	0	57	0.0	-52.22	424.81	9.90	-42.32
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=C(C)N=C(CC(C)C)S1	REAL300004713193	1	57	0.0	-45.59	422.48	10.93	-34.66
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=C(C)N(CC2CC2)C(C)=C1	REAL300004713194	0	60	0.0	-54.43	440.86	12.80	-41.63
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=C(C)N(CC2CC2)C(C)=C1	REAL300004713194	1	60	0.0	-55.26	446.29	12.84	-42.42
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=COC(C2=CC=CC=C2)=N1	REAL300004713195	0	52	0.0	-59.38	406.98	10.01	-49.37
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=COC(C2=CC=CC=C2)=N1	REAL300004713195	1	52	0.0	-49.98	392.67	10.01	-39.97
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C(=O)NCCCC1=CC=CC=C1	REAL300004713196	0	59	0.0	-61.72	448.89	9.92	-51.80
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C(=O)NCCCC1=CC=CC=C1	REAL300004713196	1	59	0.0	-55.64	448.71	11.11	-44.53
CCOC1=CC=C(C(=O)N(CCC(=O)[O-])CC2CCC[N@@H+]2CC)C=C1OC	REAL300004713197	0	57	0.0	-51.55	425.57	10.77	-40.78
CCOC1=CC=C(C(=O)N(CCC(=O)[O-])CC2CCC[N@H+]2CC)C=C1OC	REAL300004713197	1	57	0.0	-57.65	425.20	9.78	-47.87
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=C(N(C)C)C([N+](=O)[O-])=C1	REAL300004713198	0	56	0.0	-51.97	420.15	10.65	-41.32
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=C(N(C)C)C([N+](=O)[O-])=C1	REAL300004713198	1	56	0.0	-51.56	419.69	10.62	-40.94
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C=CC1=CC=C(C(C)C)C=C1	REAL300004713199	0	59	0.0	-51.25	441.90	13.33	-37.92
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C=CC1=CC=C(C(C)C)C=C1	REAL300004713199	1	59	0.0	-52.95	441.71	13.29	-39.66
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)COC1=CC=C(C)C=C1C	REAL300004713200	0	56	0.0	-48.12	423.75	12.47	-35.65
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)COC1=CC=C(C)C=C1C	REAL300004713200	1	56	0.0	-54.51	415.35	11.66	-42.85
CCCC1=C(C)SC(C(=O)N(CCC(=O)[O-])CC2CCC[N@@H+]2CC)=C1	REAL300004713201	0	55	0.0	-45.96	413.82	12.22	-33.74
CCCC1=C(C)SC(C(=O)N(CCC(=O)[O-])CC2CCC[N@H+]2CC)=C1	REAL300004713201	1	55	0.0	-45.47	408.91	11.98	-33.49
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC2=CC=CC=C2N1	REAL300004713202	0	50	0.0	-54.07	380.30	10.75	-43.32
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC2=CC=CC=C2N1	REAL300004713202	1	50	0.0	-48.03	371.95	11.58	-36.45
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC(C)=C(C)S1	REAL300004713203	0	49	0.0	-52.43	370.45	9.59	-42.84
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC(C)=C(C)S1	REAL300004713203	1	49	0.0	-45.90	369.90	10.82	-35.08
CCC1=C(C)SC(C(=O)N(CCC(=O)[O-])CC2CCC[N@H+]2CC)=C1	REAL300004713204	0	52	0.0	-45.65	387.42	11.21	-34.44
CCC1=C(C)SC(C(=O)N(CCC(=O)[O-])CC2CCC[N@@H+]2CC)=C1	REAL300004713204	1	52	0.0	-45.64	390.73	11.54	-34.10
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)COC1=CC=CC(Cl)=C1	REAL300004713205	0	50	0.0	-48.72	398.98	11.60	-37.12
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)COC1=CC=CC(Cl)=C1	REAL300004713205	1	50	0.0	-55.23	390.60	10.80	-44.43
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=C(OC2CCCC2)C=C1	REAL300004713206	0	60	0.0	-49.25	447.91	12.32	-36.93
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=C(OC2CCCC2)C=C1	REAL300004713206	1	60	0.0	-54.39	433.48	11.57	-42.82
CCCOC1=CC=CC(C(=O)N(CCC(=O)[O-])CC2CCC[N@@H+]2CC)=C1	REAL300004713207	0	56	0.0	-51.43	412.30	10.38	-41.05
CCCOC1=CC=CC(C(=O)N(CCC(=O)[O-])CC2CCC[N@H+]2CC)=C1	REAL300004713207	1	56	0.0	-54.38	416.59	10.60	-43.78
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C(C)SCC1=CC=CC=C1	REAL300004713208	0	56	0.0	-50.80	429.09	13.24	-37.56
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C(C)SCC1=CC=CC=C1	REAL300004713208	1	56	0.0	-48.59	420.23	13.35	-35.24
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CSC1=CC=C(C(C)C)C=C1	REAL300004713209	0	59	0.0	-53.12	441.85	12.57	-40.55
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CSC1=CC=C(C(C)C)C=C1	REAL300004713209	1	59	0.0	-47.75	449.76	14.09	-33.66
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)COC1=CC=C(F)C=C1F	REAL300004713210	0	50	0.0	-48.31	394.91	11.22	-37.09
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)COC1=CC=C(F)C=C1F	REAL300004713210	1	50	0.0	-47.52	391.53	11.75	-35.77
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CCN1C=CC=CC1=O	REAL300004713211	0	52	0.0	-61.40	398.74	10.38	-51.02
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CCN1C=CC=CC1=O	REAL300004713211	1	52	0.0	-50.43	395.19	10.87	-39.56
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=COC(Br)=C1	REAL300004713212	0	43	0.0	-52.09	341.43	8.13	-43.96
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=COC(Br)=C1	REAL300004713212	1	43	0.0	-54.25	343.11	8.27	-45.98
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC(CC(C)C)=NN1	REAL300004713213	0	55	0.0	-55.50	399.70	9.41	-46.09
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC(CC(C)C)=NN1	REAL300004713213	1	55	0.0	-57.42	402.77	9.31	-48.11
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=NNC(CC(C)C)=C1	REAL300004713213	1	55	0.0	-48.89	407.83	10.28	-38.61
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=NNC(CC(C)C)=C1	REAL300004713213	1	55	0.0	-55.67	406.44	9.27	-46.40
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=C(N2C=NN=N2)C(C)=C1	REAL300004713214	0	54	0.0	-59.19	412.44	10.78	-48.41
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=C(N2C=NN=N2)C(C)=C1	REAL300004713214	1	54	0.0	-51.96	413.25	11.74	-40.22
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C(C)OC1=CC=C(Cl)C(C)=C1	REAL300004713215	0	56	0.0	-52.36	434.72	12.31	-40.05
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C(C)OC1=CC=C(Cl)C(C)=C1	REAL300004713215	1	56	0.0	-79.51	425.26	11.64	-67.87
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=C(C)N(CC2=CC=CC=C2)N=C1	REAL300004713216	0	59	0.0	-59.90	441.65	11.66	-48.24
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=C(C)N(CC2=CC=CC=C2)N=C1	REAL300004713216	1	59	0.0	-60.35	449.79	11.83	-48.52
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C=C1CCCCC1	REAL300004713217	0	53	0.0	-46.12	387.81	11.50	-34.62
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C=C1CCCCC1	REAL300004713217	1	53	0.0	-52.06	381.48	10.65	-41.41
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC2=CC(C)=CC=C2O1	REAL300004713218	0	52	0.0	-58.94	394.91	11.15	-47.79
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC2=CC(C)=CC=C2O1	REAL300004713218	1	52	0.0	-51.38	395.41	12.25	-39.13
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CCC1=CC(F)=CC=C1F	REAL300004713219	0	52	0.0	-52.93	404.35	11.57	-41.36
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CCC1=CC(F)=CC=C1F	REAL300004713219	1	52	0.0	-49.51	403.37	12.71	-36.80
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CCN1C=C([N+](=O)[O-])C=N1	REAL300004713220	0	51	0.0	-58.77	403.55	9.36	-49.41
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CCN1C=C([N+](=O)[O-])C=N1	REAL300004713220	1	51	0.0	-57.49	402.60	10.49	-47.00
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=C(C)C2=CC=CC(C)=C2O1	REAL300004713221	0	55	0.0	-59.61	413.30	11.74	-47.87
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=C(C)C2=CC=CC(C)=C2O1	REAL300004713221	1	55	0.0	-49.16	406.05	12.13	-37.03
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC(C)(C)C1=CC=CC=C1	REAL300004713222	0	58	0.0	-46.02	418.75	12.74	-33.28
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC(C)(C)C1=CC=CC=C1	REAL300004713222	1	58	0.0	-47.60	407.46	13.09	-34.51
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=CC(C)=N1	REAL300004713223	0	48	0.0	-55.40	366.04	10.03	-45.37
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=CC(C)=N1	REAL300004713223	1	48	0.0	-48.15	362.21	10.21	-37.94
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CCC(=O)NC1CCCC1	REAL300004713224	0	59	0.0	-53.36	438.44	9.51	-43.85
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CCC(=O)NC1CCCC1	REAL300004713224	1	59	0.0	-55.34	435.09	10.15	-45.19
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=C(C)C=C1	REAL300004713225	0	49	0.0	-48.92	373.98	10.91	-38.01
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=C(C)C=C1	REAL300004713225	1	49	0.0	-54.53	361.94	10.13	-44.40
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=C(C)C=C1O	REAL300004713226	0	50	0.0	-53.77	364.10	8.07	-45.70
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=C(C)C=C1O	REAL300004713226	1	50	0.0	-53.56	371.02	8.33	-45.23
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=C(C(C)C)C=C1	REAL300004713227	0	55	0.0	-48.81	412.74	12.14	-36.67
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=C(C(C)C)C=C1	REAL300004713227	1	55	0.0	-47.73	399.89	12.51	-35.22
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1CCCCO1	REAL300004713228	0	50	0.0	-46.57	364.05	9.44	-37.13
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1CCCCO1	REAL300004713228	1	50	0.0	-53.68	355.79	8.61	-45.07
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1OCCC2=CC=CC=C21	REAL300004713229	0	54	0.0	-49.20	399.57	10.72	-38.48
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1OCCC2=CC=CC=C21	REAL300004713229	1	54	0.0	-50.53	393.33	11.83	-38.70
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=C(Cl)O1	REAL300004713230	0	43	0.0	-55.52	351.31	8.99	-46.53
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=C(Cl)O1	REAL300004713230	1	43	0.0	-50.02	343.42	9.84	-40.18
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CN1C=CC([N+](=O)[O-])=N1	REAL300004713231	0	48	0.0	-57.02	384.24	10.37	-46.65
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CN1C=CC([N+](=O)[O-])=N1	REAL300004713231	1	48	0.0	-60.09	383.14	10.80	-49.29
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CCCC1=C(C)SC(C)=C1	REAL300004713232	0	58	0.0	-43.78	436.19	12.89	-30.89
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CCCC1=C(C)SC(C)=C1	REAL300004713232	1	58	0.0	-47.16	442.63	13.79	-33.37
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC1CCCCCC1	REAL300004713233	0	58	0.0	-45.00	404.97	11.97	-33.03
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC1CCCCCC1	REAL300004713233	1	58	0.0	-45.93	402.14	12.44	-33.49
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1CC2=CC=C(C)C=C2S1	REAL300004713234	0	54	0.0	-48.31	415.64	13.19	-35.12
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1CC2=CC=C(C)C=C2S1	REAL300004713234	1	54	0.0	-54.75	414.03	11.98	-42.77
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=C(N)C([N+](=O)[O-])=C1	REAL300004713235	0	50	0.0	-51.23	377.16	7.99	-43.24
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=C(N)C([N+](=O)[O-])=C1	REAL300004713235	1	50	0.0	-51.01	378.28	8.08	-42.93
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC12CC3CC(CC(C3)C1)C2	REAL300004713236	0	63	0.0	-51.67	426.21	12.49	-39.18
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC12CC3CC(CC(C3)C1)C2	REAL300004713236	1	63	0.0	-48.80	425.74	12.77	-36.03
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC1=CSC=C1	REAL300004713237	0	46	0.0	-50.49	361.90	9.74	-40.75
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC1=CSC=C1	REAL300004713237	1	46	0.0	-52.07	354.93	9.38	-42.69
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1CCC(C(C)(C)C)CC1	REAL300004713238	0	64	0.0	-45.29	436.24	12.33	-32.96
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1CCC(C(C)(C)C)CC1	REAL300004713238	1	64	0.0	-73.87	428.84	11.55	-62.32
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=C(OCC(C)C)C=C1	REAL300004713239	0	59	0.0	-49.00	438.55	11.77	-37.23
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=C(OCC(C)C)C=C1	REAL300004713239	1	59	0.0	-47.06	432.54	12.32	-34.74
CCCOC1=CC=C(C(=O)N(CCC(=O)[O-])CC2CCC[N@@H+]2CC)C=C1	REAL300004713240	0	56	0.0	-56.18	421.11	10.78	-45.40
CCCOC1=CC=C(C(=O)N(CCC(=O)[O-])CC2CCC[N@H+]2CC)C=C1	REAL300004713240	1	56	0.0	-46.70	418.43	11.09	-35.61
CCC(OC1=CC=CC=C1)C(=O)N(CCC(=O)[O-])CC1CCC[N@@H+]1CC	REAL300004713241	0	56	0.0	-53.27	408.28	11.39	-41.88
CCC(OC1=CC=CC=C1)C(=O)N(CCC(=O)[O-])CC1CCC[N@H+]1CC	REAL300004713241	1	56	0.0	-54.79	406.79	11.31	-43.48
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)COC1=CC=CC2=CC=CC=C21	REAL300004713242	0	56	0.0	-49.36	427.32	13.39	-35.97
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)COC1=CC=CC2=CC=CC=C21	REAL300004713242	1	56	0.0	-50.74	425.02	13.92	-36.82
CCC1=CC=CC(OCC(=O)N(CCC(=O)[O-])CC2CCC[N@H+]2CC)=C1	REAL300004713243	0	56	0.0	-47.90	425.15	12.53	-35.37
CCC1=CC=CC(OCC(=O)N(CCC(=O)[O-])CC2CCC[N@@H+]2CC)=C1	REAL300004713243	1	56	0.0	-47.44	421.80	13.06	-34.38
CCC1=CC=C2C(CC(=O)N(CCC(=O)[O-])CC3CCC[N@H+]3CC)=COC2=C1	REAL300004713244	0	58	0.0	-50.83	444.15	12.96	-37.87
CCC1=CC=C2C(CC(=O)N(CCC(=O)[O-])CC3CCC[N@@H+]3CC)=COC2=C1	REAL300004713244	1	58	0.0	-50.70	440.77	13.60	-37.10
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=CC=C1SC	REAL300004713245	0	50	0.0	-51.67	383.40	10.71	-40.96
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=CC=C1SC	REAL300004713245	1	50	0.0	-46.28	368.76	11.22	-35.06
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)COC1=CC=CC=C1C(C)C	REAL300004713246	0	59	0.0	-47.89	440.89	13.06	-34.83
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)COC1=CC=CC=C1C(C)C	REAL300004713246	1	59	0.0	-47.43	437.51	13.59	-33.84
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC1=CC=C(C)C(C)=C1	REAL300004713247	0	55	0.0	-43.84	401.99	12.11	-31.73
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC1=CC=C(C)C(C)=C1	REAL300004713247	1	55	0.0	-53.01	403.34	11.64	-41.37
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CSC1=CC=C(C)C=C1C	REAL300004713248	0	56	0.0	-47.41	431.78	12.91	-34.50
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CSC1=CC=C(C)C=C1C	REAL300004713248	1	56	0.0	-53.93	423.37	12.18	-41.75
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=C(SC)C([N+](=O)[O-])=C1	REAL300004713249	0	52	0.0	-51.56	403.46	10.91	-40.65
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=C(SC)C([N+](=O)[O-])=C1	REAL300004713249	1	52	0.0	-51.17	403.00	10.87	-40.30
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CSCC1=CC=C(F)C=C1	REAL300004713250	0	53	0.0	-47.89	424.20	12.64	-35.25
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CSCC1=CC=C(F)C=C1	REAL300004713250	1	53	0.0	-53.03	420.75	11.98	-41.05
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C(C)NC(=O)OC(C)(C)C	REAL300004713251	0	59	0.0	-59.26	430.40	7.33	-51.93
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C(C)NC(=O)OC(C)(C)C	REAL300004713251	1	59	0.0	-58.76	432.53	7.32	-51.44
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CNC(=O)OC(C)(C)C	REAL300004713252	0	56	0.0	-50.81	417.70	7.25	-43.56
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CNC(=O)OC(C)(C)C	REAL300004713252	1	56	0.0	-51.67	414.36	7.88	-43.79
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC1=CC=CC=C1C(F)(F)F	REAL300004713253	0	52	0.0	-53.25	392.20	10.83	-42.42
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC1=CC=CC=C1C(F)(F)F	REAL300004713253	1	52	0.0	-52.16	398.11	12.42	-39.74
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC1=CC=CC(Br)=C1	REAL300004713254	0	49	0.0	-45.51	394.84	11.92	-33.59
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC1=CC=CC(Br)=C1	REAL300004713254	1	49	0.0	-52.49	386.21	11.05	-41.44
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1C(C)(C)C1(C)C	REAL300004713255	0	55	0.0	-42.12	382.54	10.80	-31.32
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1C(C)(C)C1(C)C	REAL300004713255	1	55	0.0	-42.56	387.28	10.72	-31.84
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1CC2=CC=CC=C21	REAL300004713256	0	50	0.0	-45.41	375.29	11.65	-33.76
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1CC2=CC=CC=C21	REAL300004713256	1	50	0.0	-54.54	374.18	11.08	-43.46
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC1=CSC2=CC=CC=C12	REAL300004713257	0	52	0.0	-48.43	406.19	12.52	-35.91
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC1=CSC2=CC=CC=C12	REAL300004713257	1	52	0.0	-48.82	405.98	13.14	-35.68
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1CCCCCC1	REAL300004713258	0	55	0.0	-47.32	384.19	10.60	-36.72
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1CCCCCC1	REAL300004713258	1	55	0.0	-47.52	374.24	11.31	-36.21
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CN(C)C(=O)OC(C)(C)C	REAL300004713259	0	59	0.0	-54.20	438.74	10.15	-44.05
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CN(C)C(=O)OC(C)(C)C	REAL300004713259	1	59	0.0	-57.31	430.34	9.43	-47.88
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CCC(F)(F)F	REAL300004713260	0	45	0.0	-47.47	353.97	9.51	-37.96
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CCC(F)(F)F	REAL300004713260	1	45	0.0	-53.57	349.32	8.68	-44.89
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=C2NC=CC2=CC=C1	REAL300004713261	0	50	0.0	-55.45	370.94	9.52	-45.93
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=C2NC=CC2=CC=C1	REAL300004713261	1	50	0.0	-50.95	375.17	10.73	-40.22
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC1=CC=C2OCOC2=C1	REAL300004713262	0	52	0.0	-51.76	399.43	9.82	-41.94
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC1=CC=C2OCOC2=C1	REAL300004713262	1	52	0.0	-49.51	393.56	10.36	-39.15
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=C2OCCC2=C1	REAL300004713263	0	51	0.0	-55.86	376.00	9.25	-46.61
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=C2OCCC2=C1	REAL300004713263	1	51	0.0	-55.26	375.40	9.21	-46.05
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C(C)OC1=CC=CC=C1F	REAL300004713264	0	53	0.0	-55.65	397.95	10.82	-44.83
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C(C)OC1=CC=CC=C1F	REAL300004713264	1	53	0.0	-56.37	393.38	10.74	-45.63
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CSC(C)C	REAL300004713265	0	49	0.0	-46.02	376.18	10.17	-35.85
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CSC(C)C	REAL300004713265	1	49	0.0	-51.77	372.70	9.52	-42.25
CCCCSCC(=O)N(CCC(=O)[O-])CC1CCC[N@@H+]1CC	REAL300004713266	0	52	0.0	-51.59	397.43	10.46	-41.13
CCCCSCC(=O)N(CCC(=O)[O-])CC1CCC[N@H+]1CC	REAL300004713266	1	52	0.0	-44.90	401.05	11.26	-33.64
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=C(SC(C)C)C=C1	REAL300004713267	0	56	0.0	-47.26	422.33	12.08	-35.18
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=C(SC(C)C)C=C1	REAL300004713267	1	56	0.0	-55.93	426.68	12.16	-43.77
CCC(OC1CCCCC1)C(=O)N(CCC(=O)[O-])CC1CCC[N@@H+]1CC	REAL300004713268	0	62	0.0	-51.55	443.79	11.81	-39.74
CCC(OC1CCCCC1)C(=O)N(CCC(=O)[O-])CC1CCC[N@H+]1CC	REAL300004713268	1	62	0.0	-52.45	434.62	11.54	-40.91
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1CC1C1=C(C)C=CS1	REAL300004713269	0	53	0.0	-54.25	409.50	11.55	-42.70
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1CC1C1=C(C)C=CS1	REAL300004713269	1	53	0.0	-54.72	411.12	11.63	-43.09
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC1(CS(C)(=O)=O)CC1	REAL300004713270	0	55	0.0	-65.01	413.95	7.25	-57.76
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC1(CS(C)(=O)=O)CC1	REAL300004713270	1	55	0.0	-65.95	421.01	7.19	-58.76
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=C(C(=O)C2=CNC=C2)C=C1	REAL300004713271	0	56	0.0	-54.92	436.90	11.27	-43.65
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=C(C(=O)C2=CNC=C2)C=C1	REAL300004713271	1	56	0.0	-64.58	424.51	10.71	-53.87
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)COC1=CC(C)=CC=C1F	REAL300004713272	0	53	0.0	-49.25	409.91	11.82	-37.43
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)COC1=CC(C)=CC=C1F	REAL300004713272	1	53	0.0	-50.46	407.62	12.35	-38.11
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)COC1=C(C)N(C)N=C1C	REAL300004713273	0	56	0.0	-53.79	431.08	10.06	-43.73
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)COC1=C(C)N(C)N=C1C	REAL300004713273	1	56	0.0	-53.82	427.72	10.60	-43.22
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C=CSCC1=CC=CO1	REAL300004713274	0	51	0.0	-56.44	408.73	10.52	-45.92
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C=CSCC1=CC=CO1	REAL300004713274	1	51	0.0	-54.92	403.22	10.45	-44.47
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)COC1=CC=C(OC)C(C)=C1	REAL300004713275	0	57	0.0	-48.76	431.81	11.12	-37.64
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)COC1=CC=C(OC)C(C)=C1	REAL300004713275	1	57	0.0	-54.79	423.42	10.32	-44.47
CCC(CC)N1N=CC=C1C(=O)N(CCC(=O)[O-])CC1CCC[N@@H+]1CC	REAL300004713276	0	58	0.0	-47.70	419.40	11.40	-36.30
CCC(CC)N1N=CC=C1C(=O)N(CCC(=O)[O-])CC1CCC[N@H+]1CC	REAL300004713276	1	58	0.0	-54.64	426.44	10.66	-43.98
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CCSC	REAL300004713277	0	46	0.0	-44.70	348.32	9.16	-35.54
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CCSC	REAL300004713277	1	46	0.0	-52.43	355.80	9.13	-43.30
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=C(CSC)C=C1	REAL300004713278	0	53	0.0	-48.12	412.27	11.99	-36.13
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=C(CSC)C=C1	REAL300004713278	1	53	0.0	-48.59	405.78	12.47	-36.12
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C=C(C)C1CC1	REAL300004713279	0	50	0.0	-52.45	368.21	10.31	-42.14
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C=C(C)C1CC1	REAL300004713279	1	50	0.0	-46.53	366.78	11.58	-34.95
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C=C1CCCC1	REAL300004713280	0	50	0.0	-50.99	361.27	10.13	-40.86
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C=C1CCCC1	REAL300004713280	1	50	0.0	-52.31	366.90	10.20	-42.11
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=C([N+](=O)[O-])C(C)=NN1C	REAL300004713281	0	51	0.0	-64.52	387.97	9.22	-55.30
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=C([N+](=O)[O-])C(C)=NN1C	REAL300004713281	1	51	0.0	-49.88	377.87	8.69	-41.19
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CS(=O)(=O)CC	REAL300004713282	0	48	0.0	-52.06	376.53	6.24	-45.82
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CS(=O)(=O)CC	REAL300004713282	1	48	0.0	-58.65	372.66	5.48	-53.17
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=CC(N2C=CC(C)=N2)=C1	REAL300004713283	0	56	0.0	-56.85	423.90	11.32	-45.53
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=CC(N2C=CC(C)=N2)=C1	REAL300004713283	1	56	0.0	-54.30	419.75	11.13	-43.17
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)[C@@H](C)NC(=O)OC(C)(C)C	REAL300004713284	0	59	0.0	-50.27	436.00	7.99	-42.28
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)[C@@H](C)NC(=O)OC(C)(C)C	REAL300004713284	1	59	0.0	-54.25	430.44	8.47	-45.78
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C(C)C1=CC=CC(OC)=C1	REAL300004713285	0	56	0.0	-55.58	411.35	10.13	-45.45
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C(C)C1=CC=CC(OC)=C1	REAL300004713285	1	56	0.0	-55.69	413.26	10.20	-45.49
C=CCCOCC(=O)N(CCC(=O)[O-])CC1CCC[N@H+]1CC	REAL300004713286	0	50	0.0	-46.82	382.23	9.90	-36.92
C=CCCOCC(=O)N(CCC(=O)[O-])CC1CCC[N@@H+]1CC	REAL300004713286	1	50	0.0	-46.33	378.87	10.43	-35.90
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)COCCC(C)C	REAL300004713287	0	55	0.0	-46.75	408.49	10.63	-36.12
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)COCCC(C)C	REAL300004713287	1	55	0.0	-52.24	405.04	9.97	-42.27
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CN1C=C([N+](=O)[O-])N=C1C	REAL300004713288	0	51	0.0	-58.50	399.42	11.53	-46.97
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CN1C=C([N+](=O)[O-])N=C1C	REAL300004713288	1	51	0.0	-61.62	401.30	10.93	-50.69
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC1CCCCC1C	REAL300004713289	0	58	0.0	-51.38	402.51	11.14	-40.24
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC1CCCCC1C	REAL300004713289	1	58	0.0	-51.45	405.76	11.34	-40.11
CCOC(C(=O)N(CCC(=O)[O-])CC1CCC[N@@H+]1CC)C1=CC=CC=C1	REAL300004713290	0	56	0.0	-52.69	418.74	11.25	-41.44
CCOC(C(=O)N(CCC(=O)[O-])CC1CCC[N@H+]1CC)C1=CC=CC=C1	REAL300004713290	1	56	0.0	-53.97	411.60	10.95	-43.02
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)COC(C)C	REAL300004713291	0	49	0.0	-47.06	368.23	9.27	-37.79
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)COC(C)C	REAL300004713291	1	49	0.0	-52.32	364.75	8.61	-43.71
CCC(OC)C(=O)N(CCC(=O)[O-])CC1CCC[N@@H+]1CC	REAL300004713292	0	49	0.0	-52.47	361.84	8.36	-44.11
CCC(OC)C(=O)N(CCC(=O)[O-])CC1CCC[N@H+]1CC	REAL300004713292	1	49	0.0	-52.57	356.59	8.15	-44.42
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC(C)OC	REAL300004713293	0	49	0.0	-44.68	366.16	8.76	-35.92
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC(C)OC	REAL300004713293	1	49	0.0	-48.49	363.85	9.28	-39.21
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CCCS(C)(=O)=O	REAL300004713294	0	51	0.0	-54.07	398.66	6.65	-47.42
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CCCS(C)(=O)=O	REAL300004713294	1	51	0.0	-54.89	395.12	7.14	-47.75
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=C2COCC2=C1	REAL300004713295	0	51	0.0	-53.05	376.11	8.69	-44.36
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=C2COCC2=C1	REAL300004713295	1	51	0.0	-52.43	375.47	8.65	-43.78
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=C(N2C=NN=C2)C=C1	REAL300004713296	0	52	0.0	-56.63	403.32	13.17	-43.46
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=C(N2C=NN=C2)C=C1	REAL300004713296	1	52	0.0	-54.83	390.37	13.55	-41.28
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CCC1=CN(C)C2=CC=CC=C12	REAL300004713297	0	59	0.0	-51.84	449.29	13.90	-37.94
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CCC1=CN(C)C2=CC=CC=C12	REAL300004713297	1	59	0.0	-50.20	445.74	14.38	-35.82
CCC(OC1=CC=CC=C1Cl)C(=O)N(CCC(=O)[O-])CC1CCC[N@@H+]1CC	REAL300004713298	0	56	0.0	-52.60	424.10	11.91	-40.69
CCC(OC1=CC=CC=C1Cl)C(=O)N(CCC(=O)[O-])CC1CCC[N@H+]1CC	REAL300004713298	1	56	0.0	-53.47	425.76	11.96	-41.51
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC1=CC=C(OC)C=C1Cl	REAL300004713299	0	53	0.0	-49.72	417.09	10.89	-38.83
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC1=CC=C(OC)C=C1Cl	REAL300004713299	1	53	0.0	-47.17	411.46	11.05	-36.12
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)COC1=CC=C2CCCCC2=C1	REAL300004713300	0	60	0.0	-48.18	445.01	13.58	-34.60
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)COC1=CC=C2CCCCC2=C1	REAL300004713300	1	60	0.0	-54.49	436.60	12.77	-41.72
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C(C)CSC1=CC=C(F)C=C1	REAL300004713301	0	56	0.0	-75.44	425.10	11.87	-63.57
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C(C)CSC1=CC=C(F)C=C1	REAL300004713301	1	56	0.0	-54.41	432.72	12.30	-42.11
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1CC12CCCC1=CC=CC=C12	REAL300004713302	0	60	0.0	-54.89	435.10	13.42	-41.47
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1CC12CCCC1=CC=CC=C12	REAL300004713302	1	60	0.0	-54.50	423.51	12.90	-41.60
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC1=NN(C2=CC=CC=C2)C=C1	REAL300004713303	0	56	0.0	-50.15	431.42	12.32	-37.83
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC1=NN(C2=CC=CC=C2)C=C1	REAL300004713303	1	56	0.0	-54.37	430.51	12.92	-41.45
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C=CC1=CN(C)C2=CC=CC=C12	REAL300004713304	0	57	0.0	-54.46	435.64	12.95	-41.51
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C=CC1=CN(C)C2=CC=CC=C12	REAL300004713304	1	57	0.0	-53.15	436.31	13.16	-39.99
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C(C)C1=CC2=CC=CC=C2O1	REAL300004713305	0	55	0.0	-52.57	410.53	13.04	-39.53
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C(C)C1=CC2=CC=CC=C2O1	REAL300004713305	1	55	0.0	-49.12	405.07	12.97	-36.15
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CCCOC1=CC=C(C)C(C)=C1	REAL300004713306	0	62	0.0	-47.49	463.31	12.92	-34.57
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CCCOC1=CC=C(C)C(C)=C1	REAL300004713306	1	62	0.0	-48.28	460.45	13.43	-34.85
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC1=CC=C(C)O1	REAL300004713307	0	49	0.0	-54.64	365.79	9.10	-45.54
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC1=CC=C(C)O1	REAL300004713307	1	49	0.0	-50.48	375.13	10.71	-39.77
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C(C)CN(C)C(=O)OC(C)(C)C	REAL300004713308	0	65	0.0	-78.38	460.10	9.81	-68.57
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C(C)CN(C)C(=O)OC(C)(C)C	REAL300004713308	1	65	0.0	-55.36	463.79	11.19	-44.17
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CCC1=CNC2=CC=C(C)C=C12	REAL300004713309	0	59	0.0	-57.23	445.67	12.20	-45.03
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CCC1=CNC2=CC=C(C)C=C12	REAL300004713309	1	59	0.0	-49.78	444.67	13.33	-36.45
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C(C)C1=CC=C(OC)C(OC)=C1	REAL300004713310	0	60	0.0	-55.85	439.25	10.10	-45.75
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C(C)C1=CC=C(OC)C(OC)=C1	REAL300004713310	1	60	0.0	-56.14	442.48	10.09	-46.05
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CCCNC(=O)OC(C)(C)C	REAL300004713311	0	62	0.0	-51.12	461.54	8.87	-42.25
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CCCNC(=O)OC(C)(C)C	REAL300004713311	1	62	0.0	-56.92	457.69	8.07	-48.85
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC([N+](=O)[O-])=CN1	REAL300004713312	0	46	0.0	-51.12	363.82	9.34	-41.78
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC([N+](=O)[O-])=CN1	REAL300004713312	1	46	0.0	-45.88	355.16	10.16	-35.72
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC1=CC(Cl)=CC=C1OC	REAL300004713313	0	53	0.0	-48.10	418.41	11.03	-37.07
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC1=CC(Cl)=CC=C1OC	REAL300004713313	1	53	0.0	-53.95	414.69	10.38	-43.57
CCCCC1=CC=C(C(=O)N(CCC(=O)[O-])CC2CCC[N@@H+]2CC)C=C1	REAL300004713314	0	58	0.0	-54.25	426.42	12.45	-41.80
CCCCC1=CC=C(C(=O)N(CCC(=O)[O-])CC2CCC[N@H+]2CC)C=C1	REAL300004713314	1	58	0.0	-46.60	432.04	13.10	-33.50
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CCC1=CC(C(C)=O)=C(C)O1	REAL300004713315	0	57	0.0	-56.06	443.71	11.24	-44.82
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CCC1=CC(C(C)=O)=C(C)O1	REAL300004713315	1	57	0.0	-54.81	436.66	12.14	-42.67
CCN1C=C(C(=O)N(CCC(=O)[O-])CC2CCC[N@@H+]2CC)C2=CC=CC=C21	REAL300004713316	0	56	0.0	-50.91	422.16	13.47	-37.44
CCN1C=C(C(=O)N(CCC(=O)[O-])CC2CCC[N@H+]2CC)C2=CC=CC=C21	REAL300004713316	1	56	0.0	-51.41	422.51	12.31	-39.10
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC([N+](=O)[O-])=CN1C	REAL300004713317	0	49	0.0	-69.68	377.99	9.93	-59.75
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC([N+](=O)[O-])=CN1C	REAL300004713317	1	49	0.0	-60.53	372.86	10.70	-49.83
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC2=C(OC(C)C2)C(OC)=C1	REAL300004713318	0	58	0.0	-54.11	410.70	8.89	-45.22
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC2=C(OC(C)C2)C(OC)=C1	REAL300004713318	1	58	0.0	-53.76	418.44	9.05	-44.71
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC(Cl)=CN1C	REAL300004713319	0	47	0.0	-58.27	364.87	9.73	-48.54
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC(Cl)=CN1C	REAL300004713319	1	47	0.0	-50.13	359.75	10.49	-39.64
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CCC1=CC=C(C)C(Cl)=C1	REAL300004713320	0	55	0.0	-46.83	430.40	13.22	-33.61
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CCC1=CC=C(C)C(Cl)=C1	REAL300004713320	1	55	0.0	-54.07	426.55	12.42	-41.65
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)COC1CC(C)CCC1C(C)C	REAL300004713321	0	68	0.0	-44.97	483.63	13.73	-31.24
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)COC1CC(C)CCC1C(C)C	REAL300004713321	1	68	0.0	-45.89	480.08	14.20	-31.69
CCC(C)C1=CC=CC=C1OCC(=O)N(CCC(=O)[O-])CC1CCC[N@@H+]1CC	REAL300004713322	0	62	0.0	-54.32	450.93	12.90	-41.42
CCC(C)C1=CC=CC=C1OCC(=O)N(CCC(=O)[O-])CC1CCC[N@H+]1CC	REAL300004713322	1	62	0.0	-47.94	459.33	13.71	-34.23
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC(OC)=CC([N+](=O)[O-])=C1	REAL300004713323	0	52	0.0	-64.22	400.08	9.50	-54.72
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC(OC)=CC([N+](=O)[O-])=C1	REAL300004713323	1	52	0.0	-62.31	396.34	9.30	-53.01
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1CSC2=CC=CC=C21	REAL300004713324	0	51	0.0	-45.54	391.13	11.76	-33.78
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1CSC2=CC=CC=C21	REAL300004713324	1	51	0.0	-55.15	392.58	11.26	-43.89
CCC1=CC=C(C(C)CC(=O)N(CCC(=O)[O-])CC2CCC[N@H+]2CC)C=C1	REAL300004713325	0	61	0.0	-46.47	451.10	13.86	-32.61
CCC1=CC=C(C(C)CC(=O)N(CCC(=O)[O-])CC2CCC[N@@H+]2CC)C=C1	REAL300004713325	1	61	0.0	-52.69	447.89	13.17	-39.52
CCC(OC1=CC=CC=C1C)C(=O)N(CCC(=O)[O-])CC1CCC[N@@H+]1CC	REAL300004713326	0	59	0.0	-78.44	425.75	11.86	-66.58
CCC(OC1=CC=CC=C1C)C(=O)N(CCC(=O)[O-])CC1CCC[N@H+]1CC	REAL300004713326	1	59	0.0	-78.76	423.29	11.76	-67.00
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=C(F)C(CSC)=C1	REAL300004713327	0	53	0.0	-56.67	415.13	11.53	-45.14
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=C(F)C(CSC)=C1	REAL300004713327	1	53	0.0	-50.18	416.52	12.53	-37.65
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC(C)(C)NC(=O)OC(C)(C)C	REAL300004713328	0	65	0.0	-45.50	453.42	8.76	-36.74
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC(C)(C)NC(=O)OC(C)(C)C	REAL300004713328	1	65	0.0	-49.45	453.09	9.43	-40.02
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC1CN(C(=O)OC(C)(C)C)C1	REAL300004713329	0	63	0.0	-51.58	468.63	10.70	-40.88
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC1CN(C(=O)OC(C)(C)C)C1	REAL300004713329	1	63	0.0	-56.94	464.57	9.88	-47.06
CCC1=NOC(CC)=C1CC(=O)N(CCC(=O)[O-])CC1CCC[N@H+]1CC	REAL300004713330	0	57	0.0	-48.17	428.69	11.48	-36.69
CCC1=NOC(CC)=C1CC(=O)N(CCC(=O)[O-])CC1CCC[N@@H+]1CC	REAL300004713330	1	57	0.0	-54.73	428.85	10.81	-43.92
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC1=C(OC)C=CC=C1OC	REAL300004713331	0	57	0.0	-49.47	428.60	10.03	-39.44
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC1=C(OC)C=CC=C1OC	REAL300004713331	1	57	0.0	-50.30	412.74	10.55	-39.75
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C(C)C1=CC=CC(Cl)=C1	REAL300004713332	0	52	0.0	-53.54	398.89	11.34	-42.20
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C(C)C1=CC=CC(Cl)=C1	REAL300004713332	1	52	0.0	-51.42	400.48	11.42	-40.00
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC(C)C1=CC=C(OC)C=C1	REAL300004713333	0	59	0.0	-48.93	437.65	11.69	-37.24
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC(C)C1=CC=C(OC)C=C1	REAL300004713333	1	59	0.0	-53.67	434.47	11.03	-42.64
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C(C)CC1=CC=C(OC)C=C1	REAL300004713334	0	59	0.0	-75.01	427.52	10.54	-64.47
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C(C)CC1=CC=C(OC)C=C1	REAL300004713334	1	59	0.0	-55.40	435.16	10.96	-44.44
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=C(OC(C)(C)C)C=C1	REAL300004713335	0	59	0.0	-44.98	425.34	10.98	-34.00
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=C(OC(C)(C)C)C=C1	REAL300004713335	1	59	0.0	-55.78	428.90	10.91	-44.87
CCCC(O)(CCC)CC(=O)N(CCC(=O)[O-])CC1CCC[N@@H+]1CC	REAL300004713336	0	61	0.0	-46.18	428.63	10.64	-35.54
CCCC(O)(CCC)CC(=O)N(CCC(=O)[O-])CC1CCC[N@H+]1CC	REAL300004713336	1	61	0.0	-45.05	434.87	10.46	-34.59
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC(C)C1=CC=CC(OC)=C1	REAL300004713337	0	59	0.0	-46.86	437.70	11.70	-35.16
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC(C)C1=CC=CC(OC)=C1	REAL300004713337	1	59	0.0	-53.37	429.28	10.97	-42.40
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=CC(N2C=CN=N2)=C1	REAL300004713338	0	52	0.0	-57.29	396.09	9.46	-47.83
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=CC(N2C=CN=N2)=C1	REAL300004713338	1	52	0.0	-55.02	391.87	9.25	-45.77
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1CC12CCOCC2	REAL300004713339	0	54	0.0	-50.33	384.84	8.94	-41.39
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1CC12CCOCC2	REAL300004713339	1	54	0.0	-49.66	389.89	9.23	-40.43
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC1CCSCC1	REAL300004713340	0	53	0.0	-46.90	393.24	11.26	-35.64
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC1CCSCC1	REAL300004713340	1	53	0.0	-47.27	386.18	11.60	-35.67
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CCCC1=CC=C(C)S1	REAL300004713341	0	55	0.0	-46.40	428.37	12.64	-33.76
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CCCC1=CC=C(C)S1	REAL300004713341	1	55	0.0	-46.66	425.00	13.28	-33.38
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC(O)C1=CC=CC(F)=C1	REAL300004713342	0	53	0.0	-50.62	408.07	9.73	-40.89
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC(O)C1=CC=CC(F)=C1	REAL300004713342	1	53	0.0	-54.76	399.48	8.98	-45.78
CCC(OC1=CC=CC(C)=C1)C(=O)N(CCC(=O)[O-])CC1CCC[N@@H+]1CC	REAL300004713343	0	59	0.0	-48.99	420.55	12.92	-36.07
CCC(OC1=CC=CC(C)=C1)C(=O)N(CCC(=O)[O-])CC1CCC[N@H+]1CC	REAL300004713343	1	59	0.0	-54.63	424.19	11.67	-42.96
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=C(N2C=CN=N2)C=C1	REAL300004713344	0	52	0.0	-55.46	405.91	10.05	-45.41
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=C(N2C=CN=N2)C=C1	REAL300004713344	1	52	0.0	-63.69	391.59	10.36	-53.33
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C(C)OC1=CC=C2CCCC2=C1	REAL300004713345	0	60	0.0	-80.43	433.93	12.44	-67.99
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C(C)OC1=CC=C2CCCC2=C1	REAL300004713345	1	60	0.0	-55.08	432.70	12.58	-42.50
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=C(C)N(C(C)(C)C)N=C1	REAL300004713346	0	58	0.0	-61.16	402.78	9.00	-52.16
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=C(C)N(C(C)(C)C)N=C1	REAL300004713346	1	58	0.0	-59.39	409.93	9.25	-50.14
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C(C)SC1=CC=CC=C1	REAL300004713347	0	53	0.0	-53.50	406.36	11.53	-41.97
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C(C)SC1=CC=CC=C1	REAL300004713347	1	53	0.0	-47.23	399.73	12.41	-34.82
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=C(NC)C([N+](=O)[O-])=C1	REAL300004713348	0	53	0.0	-54.05	405.20	9.35	-44.70
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=C(NC)C([N+](=O)[O-])=C1	REAL300004713348	1	53	0.0	-50.85	397.21	9.06	-41.79
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CN1CCCS1(=O)=O	REAL300004713349	0	51	0.0	-51.49	395.79	5.91	-45.58
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CN1CCCS1(=O)=O	REAL300004713349	1	51	0.0	-62.03	387.58	5.21	-56.82
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC(C)=C(C)O1	REAL300004713350	0	49	0.0	-54.62	363.22	9.35	-45.27
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC(C)=C(C)O1	REAL300004713350	1	49	0.0	-48.70	367.87	10.64	-38.06
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=C(C)C=C(C)N1	REAL300004713351	0	50	0.0	-51.29	365.24	9.54	-41.75
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=C(C)C=C(C)N1	REAL300004713351	1	50	0.0	-56.60	377.88	8.70	-47.90
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CN=C(C2=CC=CC=C2)N=C1C	REAL300004713352	0	57	0.0	-62.60	428.88	11.10	-51.50
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CN=C(C2=CC=CC=C2)N=C1C	REAL300004713352	1	57	0.0	-60.73	433.51	11.26	-49.47
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CN1C=C([N+](=O)[O-])C=N1	REAL300004713353	0	48	0.0	-48.78	373.96	9.00	-39.78
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CN1C=C([N+](=O)[O-])C=N1	REAL300004713353	1	48	0.0	-50.75	379.29	9.93	-40.82
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=C(N2C=CC(C)=N2)C=C1	REAL300004713354	0	56	0.0	-56.19	432.77	12.01	-44.18
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=C(N2C=CC(C)=N2)C=C1	REAL300004713354	1	56	0.0	-53.81	419.70	11.16	-42.65
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C=CC1=CC=NN1C	REAL300004713355	0	50	0.0	-56.20	383.31	8.81	-47.39
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C=CC1=CC=NN1C	REAL300004713355	1	50	0.0	-55.15	384.32	9.02	-46.13
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC2=CC(OC)=CC=C2OC1	REAL300004713356	0	56	0.0	-57.05	416.56	9.29	-47.76
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC2=CC(OC)=CC=C2OC1	REAL300004713356	1	56	0.0	-45.26	400.78	9.79	-35.47
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=C(Cl)C2=CC(C)=CC=C2N1	REAL300004713357	0	53	0.0	-52.27	416.26	11.97	-40.30
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=C(Cl)C2=CC(C)=CC=C2N1	REAL300004713357	1	53	0.0	-50.48	409.27	11.44	-39.04
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC(Br)=CS1	REAL300004713358	0	43	0.0	-49.43	358.71	9.11	-40.32
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC(Br)=CS1	REAL300004713358	1	43	0.0	-44.43	351.98	9.97	-34.46
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC(C)NC(=O)OC(C)(C)C	REAL300004713359	0	62	0.0	-54.66	449.26	8.33	-46.33
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC(C)NC(=O)OC(C)(C)C	REAL300004713359	1	62	0.0	-49.87	456.90	9.73	-40.14
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1CCN(C(=O)OC(C)(C)C)C1	REAL300004713360	0	63	0.0	-50.63	463.70	10.43	-40.20
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1CCN(C(=O)OC(C)(C)C)C1	REAL300004713360	1	63	0.0	-49.39	448.45	10.64	-38.75
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC1=NN(C2=CC=CC=C2)N=C1	REAL300004713361	0	55	0.0	-56.47	425.60	10.63	-45.84
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC1=NN(C2=CC=CC=C2)N=C1	REAL300004713361	1	55	0.0	-50.46	423.31	11.63	-38.83
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1CCCOC1	REAL300004713362	0	50	0.0	-45.09	348.28	7.72	-37.37
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1CCCOC1	REAL300004713362	1	50	0.0	-50.42	353.64	8.53	-41.89
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=NC=CN=C1N	REAL300004713363	0	46	0.0	-58.34	352.25	4.84	-53.50
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=NC=CN=C1N	REAL300004713363	1	46	0.0	-50.04	353.32	5.94	-44.10
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C=CC1=CC=CC=C1C	REAL300004713364	0	53	0.0	-53.70	398.75	11.60	-42.10
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C=CC1=CC=CC=C1C	REAL300004713364	1	53	0.0	-53.26	399.11	11.90	-41.36
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=NN(C2=CC=CC=C2)N=C1C	REAL300004713365	0	55	0.0	-60.17	415.91	10.30	-49.87
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=NN(C2=CC=CC=C2)N=C1C	REAL300004713365	1	55	0.0	-49.87	408.49	10.75	-39.12
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=C2CCCC2=C1	REAL300004713366	0	53	0.0	-53.06	384.22	11.17	-41.89
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=C2CCCC2=C1	REAL300004713366	1	53	0.0	-52.84	385.06	11.27	-41.57
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=C(COC(C)C)C=C1	REAL300004713367	0	59	0.0	-52.03	449.77	11.67	-40.36
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=C(COC(C)C)C=C1	REAL300004713367	1	59	0.0	-48.75	436.85	12.04	-36.71
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CSCC1=CC=CS1	REAL300004713368	0	50	0.0	-47.13	408.02	11.66	-35.47
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CSCC1=CC=CS1	REAL300004713368	1	50	0.0	-53.01	404.56	11.00	-42.01
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC2=CC=C(OC)C=C2C=C1	REAL300004713369	0	56	0.0	-57.28	415.18	10.93	-46.35
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC2=CC=C(OC)C=C2C=C1	REAL300004713369	1	56	0.0	-51.04	413.67	12.07	-38.97
CCOC1=CC=C(SCC(=O)N(CCC(=O)[O-])CC2CCC[N@@H+]2CC)C=C1	REAL300004713370	0	57	0.0	-48.44	440.90	12.39	-36.05
CCOC1=CC=C(SCC(=O)N(CCC(=O)[O-])CC2CCC[N@H+]2CC)C=C1	REAL300004713370	1	57	0.0	-53.61	432.99	10.87	-42.74
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CCC1=CC=CC(OC)=C1OC	REAL300004713371	0	60	0.0	-58.64	451.44	10.72	-47.92
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CCC1=CC=CC(OC)=C1OC	REAL300004713371	1	60	0.0	-54.42	451.66	11.91	-42.51
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=C2OCCCOC2=C1	REAL300004713372	0	55	0.0	-58.13	407.97	9.59	-48.54
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=C2OCCCOC2=C1	REAL300004713372	1	55	0.0	-54.41	402.25	9.31	-45.10
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=C(OC)C(F)=C1	REAL300004713373	0	50	0.0	-63.92	379.29	9.02	-54.90
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=C(OC)C(F)=C1	REAL300004713373	1	50	0.0	-48.44	380.73	10.00	-38.44
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CSC1=CC=C(OC)C=C1	REAL300004713374	0	54	0.0	-53.75	411.14	9.94	-43.81
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CSC1=CC=C(OC)C=C1	REAL300004713374	1	54	0.0	-48.64	419.05	11.46	-37.18
CCC1=CC=C(C=CC(=O)N(CCC(=O)[O-])CC2CCC[N@H+]2CC)C=C1	REAL300004713375	0	56	0.0	-53.56	424.15	12.51	-41.05
CCC1=CC=C(C=CC(=O)N(CCC(=O)[O-])CC2CCC[N@@H+]2CC)C=C1	REAL300004713375	1	56	0.0	-47.01	423.79	13.81	-33.20
CCN1C(C)=CC(C(=O)N(CCC(=O)[O-])CC2CCC[N@@H+]2CC)=C1C	REAL300004713376	0	56	0.0	-58.40	415.02	12.21	-46.19
CCN1C(C)=CC(C(=O)N(CCC(=O)[O-])CC2CCC[N@H+]2CC)=C1C	REAL300004713376	1	56	0.0	-48.85	410.40	12.08	-36.77
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC1=CC=C(OC)C([N+](=O)[O-])=C1	REAL300004713377	0	55	0.0	-49.23	419.10	11.64	-37.59
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC1=CC=C(OC)C([N+](=O)[O-])=C1	REAL300004713377	1	55	0.0	-59.85	420.45	11.17	-48.68
CCCCCS(=O)(=O)CC(=O)N(CCC(=O)[O-])CC1CCC[N@@H+]1CC	REAL300004713378	0	57	0.0	-52.40	435.29	9.12	-43.28
CCCCCS(=O)(=O)CC(=O)N(CCC(=O)[O-])CC1CCC[N@H+]1CC	REAL300004713378	1	57	0.0	-54.37	440.84	8.46	-45.91
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC2=C(CCOC2)S1	REAL300004713379	0	51	0.0	-52.36	391.90	8.72	-43.64
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC2=C(CCOC2)S1	REAL300004713379	1	51	0.0	-47.40	383.65	9.67	-37.73
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C=C(C)CC1=CC=CC=C1OC	REAL300004713380	0	60	0.0	-53.73	448.92	12.13	-41.60
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C=C(C)CC1=CC=CC=C1OC	REAL300004713380	1	60	0.0	-47.40	442.33	13.31	-34.09
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1CC1C1=CC=CC2=CC=CC=C21	REAL300004713381	0	59	0.0	-52.58	435.59	14.00	-38.58
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1CC1C1=CC=CC2=CC=CC=C21	REAL300004713381	1	59	0.0	-54.40	441.76	13.98	-40.42
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC2=CC=CC(C)=C2N1	REAL300004713382	0	53	0.0	-53.69	401.58	11.39	-42.30
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC2=CC=CC(C)=C2N1	REAL300004713382	1	53	0.0	-47.71	393.16	12.22	-35.49
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)COC1=CC(C)=C(Cl)C(C)=C1	REAL300004713383	0	56	0.0	-47.50	436.41	12.76	-34.74
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)COC1=CC(C)=C(Cl)C(C)=C1	REAL300004713383	1	56	0.0	-53.43	428.03	11.95	-41.48
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CCC1=CC=CC([N+](=O)[O-])=C1	REAL300004713384	0	54	0.0	-55.77	428.26	12.40	-43.37
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CCC1=CC=CC([N+](=O)[O-])=C1	REAL300004713384	1	54	0.0	-51.01	419.61	13.28	-37.73
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=C(OC2=CC=CC=C2)O1	REAL300004713385	0	54	0.0	-58.30	424.85	12.18	-46.12
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=C(OC2=CC=CC=C2)O1	REAL300004713385	1	54	0.0	-50.88	418.18	12.95	-37.93
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=CC(OC)=C1F	REAL300004713386	0	50	0.0	-52.05	367.09	8.42	-43.63
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=CC(OC)=C1F	REAL300004713386	1	50	0.0	-53.10	382.09	10.19	-42.91
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=C2SC=CC2=C1	REAL300004713387	0	49	0.0	-56.71	380.67	10.94	-45.77
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=C2SC=CC2=C1	REAL300004713387	1	49	0.0	-50.89	375.09	11.88	-39.01
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C=CC1CCOCC1	REAL300004713388	0	54	0.0	-52.42	399.45	9.07	-43.35
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C=CC1CCOCC1	REAL300004713388	1	54	0.0	-46.56	399.04	10.38	-36.18
CCC(SC1=CC=CC=C1)C(=O)N(CCC(=O)[O-])CC1CCC[N@@H+]1CC	REAL300004713389	0	56	0.0	-54.15	419.19	11.88	-42.27
CCC(SC1=CC=CC=C1)C(=O)N(CCC(=O)[O-])CC1CCC[N@H+]1CC	REAL300004713389	1	56	0.0	-53.85	419.86	12.04	-41.81
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1CCS(=O)(=O)CC1	REAL300004713390	0	52	0.0	-53.98	393.49	6.61	-47.37
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1CCS(=O)(=O)CC1	REAL300004713390	1	52	0.0	-54.09	374.92	6.72	-47.37
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C(C)OC1CCCC1	REAL300004713391	0	56	0.0	-53.81	412.32	10.98	-42.83
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C(C)OC1CCCC1	REAL300004713391	1	56	0.0	-77.62	402.91	10.19	-67.43
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1CC2CCC1O2	REAL300004713392	0	51	0.0	-50.05	366.64	8.12	-41.93
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1CC2CCC1O2	REAL300004713392	1	51	0.0	-48.45	361.28	8.95	-39.50
C=CCC(CC=C)C(=O)N(CCC(=O)[O-])CC1CCC[N@H+]1CC	REAL300004713393	0	53	0.0	-46.44	397.87	11.06	-35.38
C=CCC(CC=C)C(=O)N(CCC(=O)[O-])CC1CCC[N@@H+]1CC	REAL300004713393	1	53	0.0	-47.41	377.35	11.20	-36.21
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CSC=C1C	REAL300004713394	0	46	0.0	-51.23	355.85	9.48	-41.75
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CSC=C1C	REAL300004713394	1	46	0.0	-56.89	358.10	10.35	-46.54
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1C2CCCC21	REAL300004713395	0	50	0.0	-51.76	367.17	10.25	-41.51
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1C2CCCC21	REAL300004713395	1	50	0.0	-52.83	365.33	10.28	-42.55
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC(F)=C(C)C=C1F	REAL300004713396	0	49	0.0	-50.66	375.86	11.22	-39.44
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC(F)=C(C)C=C1F	REAL300004713396	1	49	0.0	-49.13	379.49	11.60	-37.53
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC(OC)=CS1	REAL300004713397	0	47	0.0	-51.55	367.73	7.82	-43.73
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC(OC)=CS1	REAL300004713397	1	47	0.0	-46.29	361.00	8.68	-37.61
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=C(C)CCC1	REAL300004713398	0	50	0.0	-46.71	355.31	10.60	-36.11
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=C(C)CCC1	REAL300004713398	1	50	0.0	-45.58	355.22	10.82	-34.76
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C(C)OC1CCCCCC1	REAL300004713399	0	62	0.0	-49.65	431.20	11.58	-38.07
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C(C)OC1CCCCCC1	REAL300004713399	1	62	0.0	-77.24	431.91	11.22	-66.02
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C=CC1CCCCC1	REAL300004713400	0	56	0.0	-45.91	413.86	12.20	-33.71
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C=CC1CCCCC1	REAL300004713400	1	56	0.0	-51.26	408.75	11.76	-39.50
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CSC1=NN=CN1C(C)C	REAL300004713401	0	55	0.0	-55.92	432.06	12.23	-43.69
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CSC1=NN=CN1C(C)C	REAL300004713401	1	55	0.0	-63.88	423.65	11.51	-52.37
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC2=CC=CN=C2C=C1	REAL300004713402	0	51	0.0	-61.93	384.44	9.91	-52.02
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC2=CC=CN=C2C=C1	REAL300004713402	1	51	0.0	-58.87	380.54	9.70	-49.17
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1CCN(C2=CN=CC=N2)CC1	REAL300004713403	0	59	0.0	-50.94	436.57	9.06	-41.88
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1CCN(C2=CN=CC=N2)CC1	REAL300004713403	1	59	0.0	-52.26	416.51	9.12	-43.14
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=C(N2CCOCC2)C=C1	REAL300004713404	0	59	0.0	-48.25	426.68	8.60	-39.65
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=C(N2CCOCC2)C=C1	REAL300004713404	1	59	0.0	-49.23	423.44	9.41	-39.82
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC1=CSC2=NC=CN12	REAL300004713405	0	49	0.0	-52.31	390.28	10.76	-41.55
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC1=CSC2=NC=CN12	REAL300004713405	1	49	0.0	-53.14	382.66	11.06	-42.08
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=C2NC=NC2=CC(F)=C1	REAL300004713406	0	49	0.0	-59.99	377.92	9.55	-50.44
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=C2NC=NC2=CC(F)=C1	REAL300004713406	1	49	0.0	-57.87	379.94	10.46	-47.41
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=C(C)OC=N1	REAL300004713407	0	45	0.0	-56.28	347.08	7.06	-49.22
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=C(C)OC=N1	REAL300004713407	1	45	0.0	-49.52	339.90	7.79	-41.73
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=CC(NC(=O)OC)=C1	REAL300004713408	0	54	0.0	-56.83	411.31	7.77	-49.06
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=CC(NC(=O)OC)=C1	REAL300004713408	1	54	0.0	-56.39	404.38	8.72	-47.67
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=C(CC#N)C=C1	REAL300004713409	0	50	0.0	-58.19	394.82	11.39	-46.80
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=C(CC#N)C=C1	REAL300004713409	1	50	0.0	-52.47	381.90	11.76	-40.71
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC1=NOC(C)=C1	REAL300004713410	0	48	0.0	-49.96	369.72	9.49	-40.47
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC1=NOC(C)=C1	REAL300004713410	1	48	0.0	-55.85	366.09	8.70	-47.15
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C(=O)C1=CN(C2=CC=CC=C2)N=C1	REAL300004713411	0	55	0.0	-54.30	425.60	11.85	-42.45
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C(=O)C1=CN(C2=CC=CC=C2)N=C1	REAL300004713411	1	55	0.0	-61.18	424.27	11.04	-50.14
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CN1C=CN=N1	REAL300004713412	0	45	0.0	-53.72	347.61	7.41	-46.31
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CN1C=CN=N1	REAL300004713412	1	45	0.0	-48.73	343.31	7.89	-40.84
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=NN(C2CCCC2)C=C1	REAL300004713413	0	56	0.0	-57.78	410.11	10.82	-46.96
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=NN(C2CCCC2)C=C1	REAL300004713413	1	56	0.0	-50.42	411.53	11.84	-38.58
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC(C)=NC=N1	REAL300004713414	0	47	0.0	-56.24	363.40	9.95	-46.29
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC(C)=NC=N1	REAL300004713414	1	47	0.0	-56.78	355.41	9.54	-47.24
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=C(C2=NNC(C)=N2)C=C1	REAL300004713415	0	55	0.0	-56.23	429.58	10.92	-45.31
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=C(C2=NNC(C)=N2)C=C1	REAL300004713415	1	55	0.0	-56.39	422.13	11.34	-45.05
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CNS(=O)(=O)CCCOC	REAL300004713416	0	57	0.0	-59.03	446.48	4.39	-54.64
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CNS(=O)(=O)CCCOC	REAL300004713416	1	57	0.0	-59.60	443.11	5.02	-54.58
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CCC1=NC(C2CCCC2)=NO1	REAL300004713417	0	60	0.0	-56.49	449.31	9.34	-47.15
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CCC1=NC(C2CCCC2)=NO1	REAL300004713417	1	60	0.0	-51.46	448.54	10.57	-40.89
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=NNC2=CC=CC=C21	REAL300004713418	0	49	0.0	-49.81	370.37	9.86	-39.95
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=NNC2=CC=CC=C21	REAL300004713418	1	49	0.0	-50.08	371.32	10.13	-39.95
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=C2C=CC=CC2=NN1	REAL300004713418	1	49	0.0	-58.14	364.42	8.72	-49.42
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=C2C=CC=CC2=NN1	REAL300004713418	1	49	0.0	-47.80	359.66	9.20	-38.60
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=CC(S(=O)(=O)NC)=C1	REAL300004713419	0	54	0.0	-56.09	416.56	5.55	-50.54
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=CC(S(=O)(=O)NC)=C1	REAL300004713419	1	54	0.0	-55.97	416.08	5.51	-50.46
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=NNC(=O)C=C1	REAL300004713420	0	45	0.0	-57.89	351.38	6.25	-51.64
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=NNC(=O)C=C1	REAL300004713420	1	45	0.0	-53.16	343.29	7.04	-46.12
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=C(Cl)N=C2C=CC=CN21	REAL300004713421	0	49	0.0	-53.40	373.33	10.08	-43.32
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=C(Cl)N=C2C=CC=CN21	REAL300004713421	1	49	0.0	-61.75	389.33	11.41	-50.34
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC2=NC=CN=C2C=C1	REAL300004713422	0	50	0.0	-59.73	379.38	7.97	-51.76
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC2=NC=CN=C2C=C1	REAL300004713422	1	50	0.0	-57.06	375.44	7.77	-49.29
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC(OC)=CC=C1O	REAL300004713423	0	51	0.0	-50.94	382.97	7.04	-43.90
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC(OC)=CC=C1O	REAL300004713423	1	51	0.0	-46.71	372.04	7.34	-39.37
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=CC(NC(N)=O)=C1	REAL300004713424	0	52	0.0	-59.57	393.41	5.63	-53.94
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=CC(NC(N)=O)=C1	REAL300004713424	1	52	0.0	-47.69	387.85	6.70	-40.99
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=C2OCC(=O)NC2=C1	REAL300004713425	0	52	0.0	-57.85	395.89	6.88	-50.97
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=C2OCC(=O)NC2=C1	REAL300004713425	1	52	0.0	-52.24	395.80	7.86	-44.38
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC1=CC=C(O)C=C1	REAL300004713426	0	50	0.0	-48.24	384.56	8.46	-39.78
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC1=CC=C(O)C=C1	REAL300004713426	1	50	0.0	-49.73	378.46	8.84	-40.89
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=CC(CS(C)=O)=C1	REAL300004713427	0	54	0.0	-69.47	419.40	8.81	-60.66
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=CC(CS(C)=O)=C1	REAL300004713427	1	54	0.0	-64.89	415.13	8.59	-56.30
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1CC2C=CC1C2	REAL300004713428	0	51	0.0	-63.31	365.57	10.80	-52.51
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1CC2C=CC1C2	REAL300004713428	1	51	0.0	-48.08	360.23	11.33	-36.75
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=CN=C1OC	REAL300004713429	0	49	0.0	-54.70	369.46	7.33	-47.37
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=CN=C1OC	REAL300004713429	1	49	0.0	-57.74	374.25	6.54	-51.20
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC2=CNN=C2C=C1	REAL300004713430	0	49	0.0	-65.18	369.86	8.26	-56.92
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC2=CNN=C2C=C1	REAL300004713430	1	49	0.0	-62.16	365.54	8.03	-54.13
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=NOC2=C1CCCCC2	REAL300004713431	0	55	0.0	-52.36	396.95	11.64	-40.72
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=NOC2=C1CCCCC2	REAL300004713431	1	55	0.0	-58.96	396.28	10.72	-48.24
CCCN1C=C(C(=O)N(CCC(=O)[O-])CC2CCC[N@@H+]2CC)C=N1	REAL300004713432	0	52	0.0	-58.24	385.50	8.67	-49.57
CCCN1C=C(C(=O)N(CCC(=O)[O-])CC2CCC[N@H+]2CC)C=N1	REAL300004713432	1	52	0.0	-58.93	384.15	8.58	-50.35
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=C(C)N=C1OC	REAL300004713433	0	52	0.0	-55.50	389.25	7.27	-48.23
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=C(C)N=C1OC	REAL300004713433	1	52	0.0	-59.08	396.19	7.30	-51.78
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CN=C(C2CCCO2)S1	REAL300004713434	0	53	0.0	-58.77	412.36	7.90	-50.87
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CN=C(C2CCCO2)S1	REAL300004713434	1	53	0.0	-46.35	405.76	8.67	-37.68
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CSCC(F)(F)F	REAL300004713435	0	46	0.0	-47.68	376.79	9.97	-37.71
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CSCC(F)(F)F	REAL300004713435	1	46	0.0	-47.35	373.43	10.59	-36.76
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=C(C)N=C(COC)S1	REAL300004713436	0	52	0.0	-53.33	404.93	7.05	-46.28
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=C(C)N=C(COC)S1	REAL300004713436	1	52	0.0	-48.56	396.48	7.98	-40.58
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=C(C)N(CC(C)C)N=C1	REAL300004713437	0	58	0.0	-51.49	428.94	11.16	-40.33
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=C(C)N(CC(C)C)N=C1	REAL300004713437	1	58	0.0	-50.19	429.36	11.39	-38.80
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=C2C=NN(C)C2=NC(C)=C1	REAL300004713438	0	54	0.0	-53.73	403.85	8.99	-44.74
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=C2C=NN(C)C2=NC(C)=C1	REAL300004713438	1	54	0.0	-56.04	409.67	10.44	-45.60
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CCCC1=CC2=CC=CC=C2C=C1	REAL300004713439	0	61	0.0	-47.69	462.55	15.16	-32.53
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CCCC1=CC2=CC=CC=C2C=C1	REAL300004713439	1	61	0.0	-49.02	459.01	15.64	-33.38
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC(C)CC1=CC=C(Cl)C=C1	REAL300004713440	0	58	0.0	-48.12	447.89	13.78	-34.34
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC(C)CC1=CC=C(Cl)C=C1	REAL300004713440	1	58	0.0	-47.62	442.86	14.15	-33.47
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1CCOC(C)C1	REAL300004713441	0	53	0.0	-52.73	371.61	8.17	-44.56
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1CCOC(C)C1	REAL300004713441	1	53	0.0	-48.65	368.84	9.11	-39.54
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=C(C(=O)NC(C)C)C=C1	REAL300004713442	0	59	0.0	-47.84	444.22	9.99	-37.85
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=C(C(=O)NC(C)C)C=C1	REAL300004713442	1	59	0.0	-48.09	438.21	10.54	-37.55
CCC(CC)CC(=O)N(CCC(=O)[O-])CC1CCC[N@@H+]1CC	REAL300004713443	0	54	0.0	-46.93	386.36	11.42	-35.51
CCC(CC)CC(=O)N(CCC(=O)[O-])CC1CCC[N@H+]1CC	REAL300004713443	1	54	0.0	-44.54	387.24	10.92	-33.62
CCC(C)C(C)C(=O)N(CCC(=O)[O-])CC1CCC[N@@H+]1CC	REAL300004713444	0	54	0.0	-74.46	381.74	9.62	-64.84
CCC(C)C(C)C(=O)N(CCC(=O)[O-])CC1CCC[N@H+]1CC	REAL300004713444	1	54	0.0	-50.85	380.18	10.18	-40.67
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CN=C2SC=C(C)N2C1=O	REAL300004713445	0	51	0.0	-59.73	397.35	9.16	-50.57
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CN=C2SC=C(C)N2C1=O	REAL300004713445	1	51	0.0	-60.33	393.57	10.23	-50.10
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC1=CC=CC2=CC=C(OC)C=C21	REAL300004713446	0	59	0.0	-47.28	441.05	12.60	-34.68
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC1=CC=CC2=CC=C(OC)C=C21	REAL300004713446	1	59	0.0	-53.00	441.04	13.19	-39.81
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CCNC(=O)C1CCCCC1	REAL300004713447	0	62	0.0	-50.44	455.60	9.87	-40.57
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CCNC(=O)C1CCCCC1	REAL300004713447	1	62	0.0	-49.82	452.26	10.51	-39.31
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=NC(OC2=CC=CC=C2)=C1	REAL300004713448	0	56	0.0	-53.58	425.39	9.67	-43.91
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=NC(OC2=CC=CC=C2)=C1	REAL300004713448	1	56	0.0	-47.39	425.91	11.02	-36.37
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=C(C2=CC=CO2)N=C1C	REAL300004713449	0	55	0.0	-58.62	431.71	10.56	-48.06
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=C(C2=CC=CO2)N=C1C	REAL300004713449	1	55	0.0	-58.99	423.13	10.15	-48.84
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=C(C(=O)NC)N=C1	REAL300004713450	0	52	0.0	-56.53	394.07	5.86	-50.67
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=C(C(=O)NC)N=C1	REAL300004713450	1	52	0.0	-56.10	393.48	5.84	-50.26
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=C(C(=O)N(C)C)C=C1	REAL300004713451	0	56	0.0	-52.86	427.04	10.00	-42.86
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=C(C(=O)N(C)C)C=C1	REAL300004713451	1	56	0.0	-68.03	411.25	9.04	-58.99
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=CC(C(=O)N(C)C)=C1	REAL300004713452	0	56	0.0	-61.21	412.46	9.51	-51.70
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=CC(C(=O)N(C)C)=C1	REAL300004713452	1	56	0.0	-56.15	412.68	9.29	-46.86
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CSC(C2=CN=CC=N2)=N1	REAL300004713453	0	50	0.0	-59.54	404.81	8.48	-51.06
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CSC(C2=CN=CC=N2)=N1	REAL300004713453	1	50	0.0	-60.14	396.99	8.07	-52.07
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=CN(C)C1=O	REAL300004713454	0	49	0.0	-65.11	364.08	7.92	-57.19
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=CN(C)C1=O	REAL300004713454	1	49	0.0	-66.17	369.93	9.14	-57.03
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CN=CC(C2=CC=CC(C)=C2)=C1	REAL300004713455	0	58	0.0	-61.87	432.84	11.81	-50.06
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CN=CC(C2=CC=CC(C)=C2)=C1	REAL300004713455	1	58	0.0	-57.21	430.42	11.58	-45.63
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1CCCC2=C1C=CS2	REAL300004713456	0	53	0.0	-53.23	389.07	11.01	-42.22
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1CCCC2=C1C=CS2	REAL300004713456	1	53	0.0	-61.71	385.08	11.46	-50.25
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=C(C2=CC=C(C)O2)S1	REAL300004713457	0	53	0.0	-55.07	421.76	11.24	-43.83
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=C(C2=CC=C(C)O2)S1	REAL300004713457	1	53	0.0	-49.54	413.44	12.17	-37.37
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C(C)C1=CC=C(Cl)S1	REAL300004713458	0	49	0.0	-51.24	390.95	10.65	-40.59
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C(C)C1=CC=C(Cl)S1	REAL300004713458	1	49	0.0	-51.30	393.19	10.71	-40.59
CCC(C)OC1=CC(C(=O)N(CCC(=O)[O-])CC2CCC[N@@H+]2CC)=CC=N1	REAL300004713459	0	58	0.0	-51.28	435.61	10.04	-41.24
CCC(C)OC1=CC(C(=O)N(CCC(=O)[O-])CC2CCC[N@H+]2CC)=CC=N1	REAL300004713459	1	58	0.0	-52.10	430.27	8.76	-43.34
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=C(C)N(C2CCCC2)N=C1	REAL300004713460	0	59	0.0	-59.56	422.38	10.29	-49.27
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=C(C)N(C2CCCC2)N=C1	REAL300004713460	1	59	0.0	-59.61	422.92	10.42	-49.19
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CCOC1CCOCC1	REAL300004713461	0	57	0.0	-53.24	420.48	8.14	-45.10
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CCOC1CCOCC1	REAL300004713461	1	57	0.0	-53.72	419.65	8.21	-45.51
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=NN(C2=CC=C(C)C=C2)C(C)=C1	REAL300004713462	0	59	0.0	-60.06	444.59	12.56	-47.50
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=NN(C2=CC=C(C)C=C2)C(C)=C1	REAL300004713462	1	59	0.0	-55.85	442.49	13.70	-42.15
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=C(C)N(C(C)C)N=C1	REAL300004713463	0	55	0.0	-52.44	408.87	10.28	-42.16
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=C(C)N(C(C)C)N=C1	REAL300004713463	1	55	0.0	-59.23	399.89	9.06	-50.17
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=NC=C1Br	REAL300004713464	0	45	0.0	-50.20	359.81	8.63	-41.57
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=NC=C1Br	REAL300004713464	1	45	0.0	-41.32	344.69	8.59	-32.73
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=NC2=CC=CC=C2C=C1	REAL300004713465	0	51	0.0	-60.14	389.87	11.59	-48.55
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=NC2=CC=CC=C2C=C1	REAL300004713465	1	51	0.0	-60.59	382.06	11.18	-49.41
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CNC(=O)C1=CC=C(OC)C=C1	REAL300004713466	0	57	0.0	-54.61	437.11	8.23	-46.38
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CNC(=O)C1=CC=C(OC)C=C1	REAL300004713466	1	57	0.0	-56.26	434.82	8.78	-47.48
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC(=O)NC2=CC=CC=C21	REAL300004713467	0	52	0.0	-52.78	403.94	9.36	-43.42
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC(=O)NC2=CC=CC=C21	REAL300004713467	1	52	0.0	-52.46	395.61	9.78	-42.68
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CNC(=O)C1=CC=CS1	REAL300004713468	0	50	0.0	-53.05	399.85	7.93	-45.12
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CNC(=O)C1=CC=CS1	REAL300004713468	1	50	0.0	-60.72	391.44	7.21	-53.51
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CNC(=O)C1=CC=CC(F)=C1	REAL300004713469	0	53	0.0	-55.53	414.12	9.00	-46.53
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CNC(=O)C1=CC=CC(F)=C1	REAL300004713469	1	53	0.0	-57.55	410.70	9.63	-47.92
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CNC(=O)C1=CC=CC(OC)=C1	REAL300004713470	0	57	0.0	-56.69	437.18	8.23	-48.46
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CNC(=O)C1=CC=CC(OC)=C1	REAL300004713470	1	57	0.0	-58.48	433.76	8.86	-49.62
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=NOC(CN2C=C(C)C=N2)=C1	REAL300004713471	0	55	0.0	-63.05	427.89	10.05	-53.00
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=NOC(CN2C=C(C)C=N2)=C1	REAL300004713471	1	55	0.0	-63.20	425.81	10.14	-53.06
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)COC1(C)CCC1	REAL300004713472	0	53	0.0	-45.04	391.53	10.44	-34.60
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)COC1(C)CCC1	REAL300004713472	1	53	0.0	-46.32	387.58	10.91	-35.41
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=C(OC2=CC=CN=C2)C=C1	REAL300004713473	0	56	0.0	-45.85	425.12	11.03	-34.82
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=C(OC2=CC=CN=C2)C=C1	REAL300004713473	1	56	0.0	-56.16	426.17	10.51	-45.65
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC(NC(C)=O)=CC=C1F	REAL300004713474	0	53	0.0	-62.20	405.71	9.40	-52.80
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC(NC(C)=O)=CC=C1F	REAL300004713474	1	53	0.0	-44.00	396.25	9.39	-34.61
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CCC(C)(C)C1=CC=CC=C1	REAL300004713475	0	61	0.0	-43.03	432.53	13.07	-29.96
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CCC(C)(C)C1=CC=CC=C1	REAL300004713475	1	61	0.0	-46.76	438.88	13.96	-32.80
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=C(C2=CC=CO2)NC1=O	REAL300004713476	0	53	0.0	-61.61	404.55	7.86	-53.75
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=C(C2=CC=CO2)NC1=O	REAL300004713476	1	53	0.0	-63.89	408.97	8.91	-54.98
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC(F)=CC2=CC=CN=C21	REAL300004713477	0	51	0.0	-57.71	393.01	10.54	-47.17
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC(F)=CC2=CC=CN=C21	REAL300004713477	1	51	0.0	-60.14	394.47	10.29	-49.85
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C(C)=CC1=CC=CC=C1Cl	REAL300004713478	0	53	0.0	-51.95	397.95	11.74	-40.21
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C(C)=CC1=CC=CC=C1Cl	REAL300004713478	1	53	0.0	-48.47	405.59	12.89	-35.58
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=C(Cl)C(OC)=C1	REAL300004713479	0	50	0.0	-56.89	389.18	9.49	-47.40
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=C(Cl)C(OC)=C1	REAL300004713479	1	50	0.0	-51.18	390.61	10.47	-40.71
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C(C)=CC1=CC=CC(Cl)=C1	REAL300004713480	0	53	0.0	-51.61	399.84	11.83	-39.78
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C(C)=CC1=CC=CC(Cl)=C1	REAL300004713480	1	53	0.0	-49.23	407.32	12.98	-36.25
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=NN1C1CCCC1	REAL300004713481	0	56	0.0	-49.10	399.99	10.97	-38.13
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=NN1C1CCCC1	REAL300004713481	1	56	0.0	-47.64	403.16	11.27	-36.37
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CCC1=CC=NN1C	REAL300004713482	0	52	0.0	-51.90	396.01	9.68	-42.22
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CCC1=CC=NN1C	REAL300004713482	1	52	0.0	-52.38	391.66	10.14	-42.24
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC(OC)=NO1	REAL300004713483	0	46	0.0	-58.74	361.75	5.50	-53.24
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC(OC)=NO1	REAL300004713483	1	46	0.0	-49.87	347.64	5.50	-44.37
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CCC1CCC1	REAL300004713484	0	52	0.0	-50.68	388.30	10.79	-39.89
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CCC1CCC1	REAL300004713484	1	52	0.0	-45.99	379.67	11.66	-34.33
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=C2C=CNC2=N1	REAL300004713485	0	49	0.0	-55.16	377.85	10.61	-44.55
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=C2C=CNC2=N1	REAL300004713485	1	49	0.0	-48.29	370.72	11.36	-36.93
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=NN(C2=CC=CC=C2)C=N1	REAL300004713486	0	52	0.0	-52.64	397.79	13.16	-39.48
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=NN(C2=CC=CC=C2)C=N1	REAL300004713486	1	52	0.0	-59.34	398.17	12.36	-46.98
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=NC=NC=C1Cl	REAL300004713487	0	44	0.0	-47.22	346.17	10.28	-36.94
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=NC=NC=C1Cl	REAL300004713487	1	44	0.0	-44.54	340.43	9.85	-34.69
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=CC2=CC=C(C)N=C21	REAL300004713488	0	54	0.0	-56.57	405.39	11.59	-44.98
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=CC2=CC=C(C)N=C21	REAL300004713488	1	54	0.0	-54.13	405.53	11.84	-42.29
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=C(C)SC(C)=N1	REAL300004713489	0	48	0.0	-55.57	375.74	9.70	-45.87
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=C(C)SC(C)=N1	REAL300004713489	1	48	0.0	-50.35	367.96	10.58	-39.77
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1COC2=CC=C(F)C=C2C1	REAL300004713490	0	54	0.0	-51.11	409.63	10.93	-40.18
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1COC2=CC=C(F)C=C2C1	REAL300004713490	1	54	0.0	-55.30	397.99	10.12	-45.18
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC(C)=CC(Cl)=C1	REAL300004713491	0	49	0.0	-57.37	381.97	10.80	-46.57
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC(C)=CC(Cl)=C1	REAL300004713491	1	49	0.0	-54.10	377.63	10.52	-43.58
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CCCC1=CSC(C)=N1	REAL300004713492	0	54	0.0	-47.73	422.51	10.47	-37.26
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CCCC1=CSC(C)=N1	REAL300004713492	1	54	0.0	-52.70	420.23	10.18	-42.52
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CSC(C2CCCO2)=N1	REAL300004713493	0	53	0.0	-58.71	415.55	9.19	-49.52
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CSC(C2CCCO2)=N1	REAL300004713493	1	53	0.0	-48.47	401.33	9.15	-39.32
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=CC(C2=CC=CC=N2)=C1C	REAL300004713494	0	58	0.0	-57.44	432.18	12.60	-44.84
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=CC(C2=CC=CC=N2)=C1C	REAL300004713494	1	58	0.0	-54.37	427.86	13.69	-40.68
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC1CSCCS1	REAL300004713495	0	51	0.0	-52.89	384.67	10.06	-42.83
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC1CSCCS1	REAL300004713495	1	51	0.0	-52.30	391.30	10.42	-41.88
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CCC1=CC=C2NC=CC2=C1	REAL300004713496	0	56	0.0	-49.28	427.12	12.18	-37.10
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CCC1=CC=C2NC=CC2=C1	REAL300004713496	1	56	0.0	-52.13	422.76	12.64	-39.49
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=C(C)C2=CC=CC=C2N=C1	REAL300004713497	0	54	0.0	-59.32	413.25	10.81	-48.51
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=C(C)C2=CC=CC=C2N=C1	REAL300004713497	1	54	0.0	-52.94	400.60	11.36	-41.58
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=C([N+](=O)[O-])C=NN1C	REAL300004713498	0	48	0.0	-61.21	388.76	8.59	-52.62
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=C([N+](=O)[O-])C=NN1C	REAL300004713498	1	48	0.0	-63.18	377.61	8.39	-54.79
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C=CC1=CC=C(F)C(OC)=C1	REAL300004713499	0	54	0.0	-55.39	416.90	10.45	-44.94
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C=CC1=CC=C(F)C(OC)=C1	REAL300004713499	1	54	0.0	-49.97	416.61	11.75	-38.22
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC(C)=C(C)C=C1Cl	REAL300004713500	0	52	0.0	-51.61	396.29	12.13	-39.48
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC(C)=C(C)C=C1Cl	REAL300004713500	1	52	0.0	-49.75	396.38	12.38	-37.37
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CN=C2C=CSC2=C1	REAL300004713501	0	48	0.0	-68.13	362.09	8.22	-59.91
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CN=C2C=CSC2=C1	REAL300004713501	1	48	0.0	-58.34	371.24	8.73	-49.61
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CN=CC(OC(C)C)=C1	REAL300004713502	0	55	0.0	-61.75	407.66	8.66	-53.09
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CN=CC(OC(C)C)=C1	REAL300004713502	1	55	0.0	-57.53	404.86	8.46	-49.07
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C(OC)C1=CC=CC=C1	REAL300004713503	0	53	0.0	-53.18	388.68	10.03	-43.15
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C(OC)C1=CC=CC=C1	REAL300004713503	1	53	0.0	-48.43	378.78	10.81	-37.62
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=C(C)N=C(C2CC2)O1	REAL300004713504	0	52	0.0	-55.64	400.39	8.17	-47.47
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=C(C)N=C(C2CC2)O1	REAL300004713504	1	52	0.0	-50.27	392.35	9.00	-41.27
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1CCCCCCC1	REAL300004713505	0	58	0.0	-46.90	379.31	11.63	-35.27
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1CCCCCCC1	REAL300004713505	1	58	0.0	-52.34	385.58	10.61	-41.73
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=CC(C(=O)NC)=C1	REAL300004713506	0	53	0.0	-57.22	400.15	7.83	-49.39
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=CC(C(=O)NC)=C1	REAL300004713506	1	53	0.0	-54.85	395.88	7.63	-47.22
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=C(C)N=C(C2=CC=CC=C2)O1	REAL300004713507	0	55	0.0	-57.94	425.79	9.51	-48.43
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=C(C)N=C(C2=CC=CC=C2)O1	REAL300004713507	1	55	0.0	-57.66	418.37	9.25	-48.41
C=CC(CC(=O)N(CCC(=O)[O-])CC1CCC[N@H+]1CC)C1=CC=CC=C1	REAL300004713508	0	56	0.0	-47.15	422.89	13.13	-34.02
C=CC(CC(=O)N(CCC(=O)[O-])CC1CCC[N@@H+]1CC)C1=CC=CC=C1	REAL300004713508	1	56	0.0	-47.42	420.40	13.50	-33.92
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1CCC2CCCCC2C1	REAL300004713509	0	62	0.0	-60.55	427.34	12.71	-47.84
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1CCC2CCCCC2C1	REAL300004713509	1	62	0.0	-46.16	431.27	13.12	-33.04
CCC1=C(C(=O)N(CCC(=O)[O-])CC2CCC[N@H+]2CC)C2=CC=CC=C2O1	REAL300004713510	0	55	0.0	-59.39	419.94	11.62	-47.77
CCC1=C(C(=O)N(CCC(=O)[O-])CC2CCC[N@@H+]2CC)C2=CC=CC=C2O1	REAL300004713510	1	55	0.0	-59.26	413.76	11.40	-47.86
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC1CCC(C(C)(C)C)CC1	REAL300004713511	0	67	0.0	-41.81	445.21	12.94	-28.87
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC1CCC(C(C)(C)C)CC1	REAL300004713511	1	67	0.0	-46.08	458.62	14.05	-32.03
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C(C)CCCC1=CC=CC=C1	REAL300004713512	0	61	0.0	-48.42	444.04	14.23	-34.19
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C(C)CCCC1=CC=CC=C1	REAL300004713512	1	61	0.0	-47.39	446.33	14.28	-33.11
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CCC1=CN=CC(F)=C1	REAL300004713513	0	51	0.0	-54.33	401.30	10.02	-44.31
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CCC1=CN=CC(F)=C1	REAL300004713513	1	51	0.0	-50.58	392.65	10.89	-39.69
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C(C)CC1=CC=CC(Cl)=C1	REAL300004713514	0	55	0.0	-71.22	414.95	11.73	-59.49
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C(C)CC1=CC=CC(Cl)=C1	REAL300004713514	1	55	0.0	-70.01	419.90	11.95	-58.06
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=C2NC(=O)N(C)C2=C1	REAL300004713515	0	53	0.0	-56.15	397.46	8.28	-47.87
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=C2NC(=O)N(C)C2=C1	REAL300004713515	1	53	0.0	-53.71	396.19	9.39	-44.32
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC1CCC(C)(C)CC1	REAL300004713516	0	61	0.0	-50.78	424.79	11.82	-38.96
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC1CCC(C)(C)CC1	REAL300004713516	1	61	0.0	-45.83	423.80	12.95	-32.88
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC(=O)NC(CC(C)C)=C1	REAL300004713517	0	58	0.0	-50.46	414.82	8.42	-42.04
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC(=O)NC(CC(C)C)=C1	REAL300004713517	1	58	0.0	-52.76	429.79	10.68	-42.08
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CN=C(C(C)C)S1	REAL300004713518	0	51	0.0	-56.80	390.55	8.66	-48.14
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CN=C(C(C)C)S1	REAL300004713518	1	51	0.0	-44.86	391.12	9.78	-35.08
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=C(C(=O)NC2CC2)C=C1	REAL300004713519	0	57	0.0	-53.92	440.62	10.22	-43.70
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=C(C(=O)NC2CC2)C=C1	REAL300004713519	1	57	0.0	-61.26	426.27	10.52	-50.74
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=NC(OC2CCC2)=C1	REAL300004713520	0	56	0.0	-55.76	413.93	8.83	-46.93
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=NC(OC2CCC2)=C1	REAL300004713520	1	56	0.0	-51.86	415.07	8.61	-43.25
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC(=O)NCC(F)(F)F	REAL300004713521	0	49	0.0	-50.06	390.24	8.50	-41.56
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC(=O)NCC(F)(F)F	REAL300004713521	1	49	0.0	-51.06	387.94	9.04	-42.02
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CCC(C)OC	REAL300004713522	0	52	0.0	-44.91	388.06	8.80	-36.11
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CCC(C)OC	REAL300004713522	1	52	0.0	-45.33	384.69	9.42	-35.91
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=CC(OC(C)C)=N1	REAL300004713523	0	55	0.0	-52.00	396.99	9.02	-42.98
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=CC(OC(C)C)=N1	REAL300004713523	1	55	0.0	-50.30	392.11	9.12	-41.18
CCOC1=CC=CC=C1C(F)(F)C(=O)N(CCC(=O)[O-])CC1CCC[N@@H+]1CC	REAL300004713524	0	56	0.0	-48.55	415.74	11.73	-36.82
CCOC1=CC=CC=C1C(F)(F)C(=O)N(CCC(=O)[O-])CC1CCC[N@H+]1CC	REAL300004713524	1	56	0.0	-52.75	424.59	12.21	-40.54
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=CC(C2=COC=C2)=C1	REAL300004713525	0	53	0.0	-54.68	398.89	10.98	-43.70
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=CC(C2=COC=C2)=C1	REAL300004713525	1	53	0.0	-53.98	398.39	10.94	-43.04
CCN1N=CC=C1C=CC(=O)N(CCC(=O)[O-])CC1CCC[N@@H+]1CC	REAL300004713526	0	53	0.0	-55.01	406.12	9.90	-45.11
CCN1N=CC=C1C=CC(=O)N(CCC(=O)[O-])CC1CCC[N@H+]1CC	REAL300004713526	1	53	0.0	-56.04	405.35	9.53	-46.51
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=NC(OC2CCOC2)=C1	REAL300004713527	0	57	0.0	-52.82	424.13	6.64	-46.18
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=NC(OC2CCOC2)=C1	REAL300004713527	1	57	0.0	-52.60	423.50	6.65	-45.95
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=C2N=S=NC2=C1	REAL300004713528	0	47	0.0	-54.50	363.43	7.61	-46.89
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=C2N=S=NC2=C1	REAL300004713528	1	47	0.0	-55.75	364.76	7.78	-47.97
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=C(OC2CCCC2)N=C1	REAL300004713529	0	59	0.0	-56.66	433.14	9.21	-47.45
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=C(OC2CCCC2)N=C1	REAL300004713529	1	59	0.0	-56.37	432.52	9.19	-47.18
CCC(C)OCC(=O)N(CCC(=O)[O-])CC1CCC[N@@H+]1CC	REAL300004713530	0	52	0.0	-47.60	386.66	10.59	-37.01
CCC(C)OCC(=O)N(CCC(=O)[O-])CC1CCC[N@H+]1CC	REAL300004713530	1	52	0.0	-46.71	388.97	10.06	-36.65
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=C2C(=C1)CCC(=O)N2C	REAL300004713531	0	57	0.0	-57.00	416.44	10.30	-46.70
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=C2C(=C1)CCC(=O)N2C	REAL300004713531	1	57	0.0	-54.75	414.76	11.43	-43.32
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=CC(S(=O)(=O)CC)=C1	REAL300004713532	0	55	0.0	-60.36	425.89	8.01	-52.35
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=CC(S(=O)(=O)CC)=C1	REAL300004713532	1	55	0.0	-57.43	421.63	7.77	-49.66
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC1=CNC2=CC=CC(OC)=C12	REAL300004713533	0	57	0.0	-69.12	432.72	10.77	-58.35
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC1=CNC2=CC=CC(OC)=C12	REAL300004713533	1	57	0.0	-53.70	430.05	11.18	-42.52
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=NC2=CC(Cl)=CC=C2C=C1	REAL300004713534	0	51	0.0	-52.27	398.00	12.56	-39.71
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=NC2=CC(Cl)=CC=C2C=C1	REAL300004713534	1	51	0.0	-61.59	397.64	11.81	-49.78
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=C(Br)N=CS1	REAL300004713535	0	42	0.0	-45.25	340.10	7.85	-37.40
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=C(Br)N=CS1	REAL300004713535	1	42	0.0	-45.08	343.65	8.16	-36.92
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=NC(OCCOC)=C1	REAL300004713536	0	56	0.0	-57.19	420.82	6.50	-50.69
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=NC(OCCOC)=C1	REAL300004713536	1	56	0.0	-52.83	428.33	7.57	-45.26
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=NC2=CC=CC=C2C(C)=C1	REAL300004713537	0	54	0.0	-60.09	407.81	12.13	-47.96
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=NC2=CC=CC=C2C(C)=C1	REAL300004713537	1	54	0.0	-52.45	400.87	12.90	-39.55
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC2=C(C=C1F)NC(=O)CC2	REAL300004713538	0	54	0.0	-55.38	411.95	8.90	-46.48
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC2=C(C=C1F)NC(=O)CC2	REAL300004713538	1	54	0.0	-56.32	409.02	9.94	-46.38
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CN=CN=C1C	REAL300004713539	0	47	0.0	-56.44	364.42	8.53	-47.91
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CN=CN=C1C	REAL300004713539	1	47	0.0	-51.49	355.49	9.21	-42.28
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)[C@H](C)NC(=O)C1CCCCC1	REAL300004713540	0	62	0.0	-56.16	451.46	9.86	-46.30
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)[C@H](C)NC(=O)C1CCCCC1	REAL300004713540	1	62	0.0	-51.84	441.11	10.22	-41.62
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CN=CC2=CC=CC=C21	REAL300004713541	0	51	0.0	-53.45	384.04	10.84	-42.61
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CN=CC2=CC=CC=C21	REAL300004713541	1	51	0.0	-53.85	370.79	10.75	-43.10
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC(C)C1=CC=C(F)C=C1F	REAL300004713542	0	55	0.0	-43.35	409.87	12.22	-31.13
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC(C)C1=CC=C(F)C=C1F	REAL300004713542	1	55	0.0	-51.46	411.23	11.77	-39.69
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=C(Cl)C=N1	REAL300004713543	0	45	0.0	-55.29	355.44	9.62	-45.67
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=C(Cl)C=N1	REAL300004713543	1	45	0.0	-46.26	349.32	10.02	-36.24
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=C(F)C=C1C	REAL300004713544	0	49	0.0	-55.99	365.69	9.94	-46.05
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=C(F)C=C1C	REAL300004713544	1	49	0.0	-49.31	367.14	11.32	-37.99
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=CC2=C1OCC(=O)N2	REAL300004713545	0	52	0.0	-53.38	384.92	7.40	-45.98
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=CC2=C1OCC(=O)N2	REAL300004713545	1	52	0.0	-53.51	393.53	8.08	-45.43
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=C(Br)C=CO1	REAL300004713546	0	43	0.0	-47.58	344.50	9.57	-38.01
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=C(Br)C=CO1	REAL300004713546	1	43	0.0	-43.78	338.82	8.97	-34.81
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CN=C(C)N=C1C	REAL300004713547	0	50	0.0	-59.89	371.27	7.77	-52.12
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CN=C(C)N=C1C	REAL300004713547	1	50	0.0	-58.32	375.89	7.95	-50.37
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=CC(C)=C1Cl	REAL300004713548	0	49	0.0	-50.56	364.84	10.15	-40.41
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=CC(C)=C1Cl	REAL300004713548	1	49	0.0	-48.91	380.35	11.86	-37.05
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC(NC(C)=O)=CC=C1Cl	REAL300004713549	0	53	0.0	-61.19	414.49	9.82	-51.37
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC(NC(C)=O)=CC=C1Cl	REAL300004713549	1	53	0.0	-43.66	401.41	9.75	-33.91
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC(=O)NC=C1	REAL300004713550	0	46	0.0	-55.55	347.42	6.56	-48.99
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC(=O)NC=C1	REAL300004713550	1	46	0.0	-50.18	351.28	7.58	-42.60
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)[C@H]1CC[C@H](C(C)C)CC1	REAL300004713551	0	61	0.0	-47.29	428.59	12.28	-35.01
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)[C@H]1CC[C@H](C(C)C)CC1	REAL300004713551	1	61	0.0	-78.20	420.98	11.28	-66.92
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=CC(OC)=N1	REAL300004713552	0	49	0.0	-51.44	361.45	8.02	-43.42
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=CC(OC)=N1	REAL300004713552	1	49	0.0	-45.11	359.49	8.36	-36.75
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CCC1=CC(C)=CC(C)=C1	REAL300004713553	0	58	0.0	-47.58	437.57	13.30	-34.28
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CCC1=CC(C)=CC(C)=C1	REAL300004713553	1	58	0.0	-48.48	434.21	13.93	-34.55
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=C2CCCCN2N=C1	REAL300004713554	0	53	0.0	-58.68	389.61	9.07	-49.61
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=C2CCCCN2N=C1	REAL300004713554	1	53	0.0	-57.47	382.75	9.75	-47.72
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1CCSCC1	REAL300004713555	0	50	0.0	-47.25	368.84	10.08	-37.17
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1CCSCC1	REAL300004713555	1	50	0.0	-51.57	368.42	9.54	-42.03
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC1=CC=C([N+](=O)[O-])C=C1Cl	REAL300004713556	0	51	0.0	-52.84	415.82	12.26	-40.58
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC1=CC=C([N+](=O)[O-])C=C1Cl	REAL300004713556	1	51	0.0	-48.80	410.20	12.43	-36.37
CCOC1=NC=C(C(=O)N(CCC(=O)[O-])CC2CCC[N@@H+]2CC)C=C1Cl	REAL300004713557	0	52	0.0	-54.22	404.61	7.50	-46.72
CCOC1=NC=C(C(=O)N(CCC(=O)[O-])CC2CCC[N@H+]2CC)C=C1Cl	REAL300004713557	1	52	0.0	-58.34	407.29	7.75	-50.59
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CSN=C1C	REAL300004713558	0	45	0.0	-52.17	348.95	8.82	-43.35
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CSN=C1C	REAL300004713558	1	45	0.0	-52.26	342.50	7.65	-44.61
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=CC(OC2=CN=CC=N2)=C1	REAL300004713559	0	55	0.0	-54.48	419.89	7.77	-46.71
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=CC(OC2=CN=CC=N2)=C1	REAL300004713559	1	55	0.0	-48.66	419.85	9.12	-39.54
CCOC1=CC(C(=O)N(CCC(=O)[O-])CC2CCC[N@@H+]2CC)=CC=N1	REAL300004713560	0	52	0.0	-51.51	394.71	8.30	-43.21
CCOC1=CC(C(=O)N(CCC(=O)[O-])CC2CCC[N@H+]2CC)=CC=N1	REAL300004713560	1	52	0.0	-55.76	387.19	7.23	-48.53
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=CC(=O)N1C	REAL300004713561	0	49	0.0	-60.62	375.05	8.37	-52.25
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=CC(=O)N1C	REAL300004713561	1	49	0.0	-60.36	363.37	9.12	-51.24
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC(N2C=CC=N2)=CC=N1	REAL300004713562	0	52	0.0	-50.72	396.61	11.20	-39.52
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC(N2C=CC=N2)=CC=N1	REAL300004713562	1	52	0.0	-57.11	397.49	10.34	-46.77
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=CC(N2C=CC=N2)=N1	REAL300004713563	0	52	0.0	-55.70	398.82	11.31	-44.39
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=CC(N2C=CC=N2)=N1	REAL300004713563	1	52	0.0	-50.07	388.47	12.11	-37.96
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CCC(=O)C1=CC=CS1	REAL300004713564	0	51	0.0	-52.87	406.05	11.03	-41.84
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CCC(=O)C1=CC=CS1	REAL300004713564	1	51	0.0	-53.53	402.49	11.52	-42.01
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CCC(=O)C1=CC(C)=CC=C1C	REAL300004713565	0	60	0.0	-51.54	452.62	13.10	-38.44
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CCC(=O)C1=CC(C)=CC=C1C	REAL300004713565	1	60	0.0	-53.38	448.92	13.78	-39.60
CCC1=CC=C(C(=O)CCC(=O)N(CCC(=O)[O-])CC2CCC[N@H+]2CC)C=C1	REAL300004713566	0	60	0.0	-52.24	457.88	13.24	-39.00
CCC1=CC=C(C(=O)CCC(=O)N(CCC(=O)[O-])CC2CCC[N@@H+]2CC)C=C1	REAL300004713566	1	60	0.0	-54.45	454.50	13.87	-40.58
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CCC(=O)C1=C(C)SC(C)=C1	REAL300004713567	0	57	0.0	-52.14	445.37	12.52	-39.62
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CCC(=O)C1=C(C)SC(C)=C1	REAL300004713567	1	57	0.0	-52.79	441.83	13.01	-39.78
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC1=CC(OC)=CC=C1OC	REAL300004713568	0	57	0.0	-49.65	431.16	9.80	-39.85
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC1=CC(OC)=CC=C1OC	REAL300004713568	1	57	0.0	-55.94	427.45	9.14	-46.80
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C(C)C1=CC=CC=C1	REAL300004713569	0	52	0.0	-77.08	371.60	10.33	-66.75
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C(C)C1=CC=CC=C1	REAL300004713569	1	52	0.0	-52.74	383.75	10.91	-41.83
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CCC(=O)C1=CC=C(OC)C=C1	REAL300004713570	0	58	0.0	-59.39	442.84	10.75	-48.64
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CCC(=O)C1=CC=C(OC)C=C1	REAL300004713570	1	58	0.0	-60.00	442.00	10.82	-49.18
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=C(Cl)C(C)=C1	REAL300004713571	0	49	0.0	-55.58	378.83	10.73	-44.85
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=C(Cl)C(C)=C1	REAL300004713571	1	49	0.0	-49.69	380.55	11.71	-37.98
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=C(Cl)C=C1C	REAL300004713572	0	49	0.0	-55.30	376.01	10.38	-44.92
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=C(Cl)C=C1C	REAL300004713572	1	49	0.0	-48.62	377.47	11.76	-36.86
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC(C)=C(OC)C(C)=C1	REAL300004713573	0	56	0.0	-47.09	416.39	11.00	-36.09
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC(C)=C(OC)C(C)=C1	REAL300004713573	1	56	0.0	-47.73	412.37	11.52	-36.21
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C=CC1=CC=C(OC(C)C)C=C1	REAL300004713574	0	60	0.0	-53.09	450.99	12.28	-40.81
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C=CC1=CC=C(OC(C)C)C=C1	REAL300004713574	1	60	0.0	-54.54	450.65	12.24	-42.30
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC(C)=CC([N+](=O)[O-])=C1	REAL300004713575	0	51	0.0	-66.74	392.09	10.87	-55.87
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC(C)=CC([N+](=O)[O-])=C1	REAL300004713575	1	51	0.0	-64.58	388.31	10.67	-53.91
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=CC2=C1CCC2	REAL300004713576	0	53	0.0	-53.44	383.57	11.18	-42.26
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=CC2=C1CCC2	REAL300004713576	1	53	0.0	-52.55	392.74	11.61	-40.94
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CCCOC(C)C	REAL300004713577	0	55	0.0	-45.79	410.83	9.88	-35.91
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CCCOC(C)C	REAL300004713577	1	55	0.0	-46.67	407.28	10.37	-36.30
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)[C@@H](C)C1=CC=CC=C1	REAL300004713578	0	52	0.0	-76.94	374.42	10.50	-66.44
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)[C@@H](C)C1=CC=CC=C1	REAL300004713578	1	52	0.0	-48.30	379.11	11.98	-36.32
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)[C@H](OC)C1=CC=CC=C1	REAL300004713579	0	53	0.0	-53.18	396.82	10.37	-42.81
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)[C@H](OC)C1=CC=CC=C1	REAL300004713579	1	53	0.0	-54.23	397.96	10.31	-43.92
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC(Cl)=CC=C1C	REAL300004713580	0	49	0.0	-49.17	380.23	11.55	-37.62
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC(Cl)=CC=C1C	REAL300004713580	1	49	0.0	-54.56	380.70	10.56	-44.00
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=NN(C)C=C1[N+](=O)[O-]	REAL300004713581	0	48	0.0	-52.08	371.01	10.58	-41.50
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=NN(C)C=C1[N+](=O)[O-]	REAL300004713581	1	48	0.0	-47.02	365.33	9.97	-37.05
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC1=C(C)C=CC=C1C	REAL300004713582	0	55	0.0	-47.73	407.38	12.22	-35.51
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC1=C(C)C=CC=C1C	REAL300004713582	1	55	0.0	-47.85	397.74	12.67	-35.18
CCCCCCC(CC)C(=O)N(CCC(=O)[O-])CC1CCC[N@@H+]1CC	REAL300004713583	0	63	0.0	-74.30	444.69	12.18	-62.12
CCCCCCC(CC)C(=O)N(CCC(=O)[O-])CC1CCC[N@H+]1CC	REAL300004713583	1	63	0.0	-75.97	439.01	11.94	-64.03
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC1CCCCO1	REAL300004713584	0	53	0.0	-53.69	385.29	9.40	-44.29
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC1CCCCO1	REAL300004713584	1	53	0.0	-53.62	383.04	9.43	-44.19
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=C(C2CCC2)C=C1	REAL300004713585	0	56	0.0	-48.81	418.27	12.81	-36.00
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=C(C2CCC2)C=C1	REAL300004713585	1	56	0.0	-52.42	405.25	11.96	-40.46
CCC(C(=O)N(CCC(=O)[O-])CC1CCC[N@@H+]1CC)C1=CC=C(OC)C=C1	REAL300004713586	0	59	0.0	-75.98	426.82	11.32	-64.66
CCC(C(=O)N(CCC(=O)[O-])CC1CCC[N@H+]1CC)C1=CC=C(OC)C=C1	REAL300004713586	1	59	0.0	-78.46	424.17	10.50	-67.96
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C(C)CC1=CC=C(C)C=C1	REAL300004713587	0	58	0.0	-73.26	419.43	11.92	-61.34
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C(C)CC1=CC=C(C)C=C1	REAL300004713587	1	58	0.0	-54.54	427.07	12.34	-42.20
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=C(C(C)C)S1	REAL300004713588	0	52	0.0	-51.45	400.08	10.66	-40.79
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=C(C(C)C)S1	REAL300004713588	1	52	0.0	-45.68	393.35	11.51	-34.17
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C(C)C1CCOCC1	REAL300004713589	0	56	0.0	-49.57	399.48	9.60	-39.97
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C(C)C1CCOCC1	REAL300004713589	1	56	0.0	-53.24	396.81	8.68	-44.56
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CCC1CCCOC1	REAL300004713590	0	56	0.0	-44.54	396.83	9.51	-35.03
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CCC1CCCOC1	REAL300004713590	1	56	0.0	-53.21	398.17	9.04	-44.17
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1CC12CCC1=CC=CC=C12	REAL300004713591	0	57	0.0	-52.22	420.35	12.98	-39.24
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1CC12CCC1=CC=CC=C12	REAL300004713591	1	57	0.0	-55.09	423.27	12.93	-42.16
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1CC12CCS(=O)(=O)CC2	REAL300004713592	0	56	0.0	-62.01	415.57	7.29	-54.72
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1CC12CCS(=O)(=O)CC2	REAL300004713592	1	56	0.0	-56.88	424.26	8.04	-48.84
CCC(CC(=O)N(CCC(=O)[O-])CC1CCC[N@@H+]1CC)C1=CC=C(OC)C=C1	REAL300004713593	0	62	0.0	-51.67	452.39	11.63	-40.04
CCC(CC(=O)N(CCC(=O)[O-])CC1CCC[N@H+]1CC)C1=CC=C(OC)C=C1	REAL300004713593	1	62	0.0	-44.55	452.40	12.29	-32.26
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CSC(S(C)(=O)=O)=C1	REAL300004713594	0	49	0.0	-58.33	394.15	6.03	-52.30
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CSC(S(C)(=O)=O)=C1	REAL300004713594	1	49	0.0	-58.78	393.33	5.98	-52.80
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC1(OC)CCC1	REAL300004713595	0	53	0.0	-51.43	383.54	8.75	-42.68
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC1(OC)CCC1	REAL300004713595	1	53	0.0	-52.12	382.65	8.87	-43.25
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CCC1=CC=CC=N1	REAL300004713596	0	51	0.0	-54.82	386.58	9.69	-45.13
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CCC1=CC=CC=N1	REAL300004713596	1	51	0.0	-51.82	385.58	10.82	-41.00
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CN=C2C(=C1)C(C)=NN2C	REAL300004713597	0	54	0.0	-54.54	418.73	9.93	-44.61
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CN=C2C(=C1)C(C)=NN2C	REAL300004713597	1	54	0.0	-60.13	405.94	9.00	-51.13
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=C(N2C=NC=N2)N=C1	REAL300004713598	0	51	0.0	-57.58	390.62	11.16	-46.42
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=C(N2C=NC=N2)N=C1	REAL300004713598	1	51	0.0	-57.14	390.00	11.14	-46.00
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=C(C(F)(F)F)C=N1	REAL300004713599	0	48	0.0	-55.91	377.57	10.08	-45.83
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=C(C(F)(F)F)C=N1	REAL300004713599	1	48	0.0	-47.31	371.70	10.52	-36.79
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=NC=CC2=CC=CC=C21	REAL300004713600	0	51	0.0	-57.46	398.94	10.64	-46.82
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=NC=CC2=CC=CC=C21	REAL300004713600	1	51	0.0	-49.27	389.33	11.52	-37.75
CCC1=CC=CC=C1C(=O)N(CCC(=O)[O-])CC1CCC[N@H+]1CC	REAL300004713601	0	52	0.0	-52.96	389.73	11.21	-41.75
CCC1=CC=CC=C1C(=O)N(CCC(=O)[O-])CC1CCC[N@@H+]1CC	REAL300004713601	1	52	0.0	-47.91	381.96	12.06	-35.85
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC1=CC=C(F)C(F)=C1	REAL300004713602	0	49	0.0	-44.98	376.28	11.02	-33.96
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC1=CC=C(F)C(F)=C1	REAL300004713602	1	49	0.0	-51.92	380.21	11.82	-40.10
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC1=C(F)C=CC=C1F	REAL300004713603	0	49	0.0	-47.77	383.60	11.35	-36.42
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC1=C(F)C=CC=C1F	REAL300004713603	1	49	0.0	-48.52	373.31	11.65	-36.87
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=NC=CC=C1C	REAL300004713604	0	48	0.0	-55.94	364.55	8.71	-47.23
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=NC=CC=C1C	REAL300004713604	1	48	0.0	-47.23	366.43	9.07	-38.16
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC1=C(C)C=C(C)C=C1C	REAL300004713605	0	58	0.0	-48.87	430.36	12.86	-36.01
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC1=C(C)C=C(C)C=C1C	REAL300004713605	1	58	0.0	-48.48	427.98	13.44	-35.04
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=C(F)C(OC)=C1	REAL300004713606	0	50	0.0	-57.69	379.70	9.00	-48.69
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=C(F)C(OC)=C1	REAL300004713606	1	50	0.0	-52.12	380.80	9.99	-42.13
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=C(Cl)C(F)=C1	REAL300004713607	0	46	0.0	-60.67	366.29	10.20	-50.47
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=C(Cl)C(F)=C1	REAL300004713607	1	46	0.0	-47.75	367.69	11.18	-36.57
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=NC=C1Cl	REAL300004713608	0	45	0.0	-50.15	355.96	8.52	-41.63
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=NC=C1Cl	REAL300004713608	1	45	0.0	-41.28	340.85	8.47	-32.81
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CN=CN=C1	REAL300004713609	0	44	0.0	-45.96	331.05	7.92	-38.04
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CN=CN=C1	REAL300004713609	1	44	0.0	-51.10	330.21	8.58	-42.52
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=CC(C)=C1Br	REAL300004713610	0	49	0.0	-50.57	368.17	10.25	-40.32
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=CC(C)=C1Br	REAL300004713610	1	49	0.0	-48.94	383.85	11.96	-36.98
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC1=CC=CC(F)=C1F	REAL300004713611	0	49	0.0	-52.95	385.26	11.41	-41.54
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC1=CC=CC(F)=C1F	REAL300004713611	1	49	0.0	-46.74	378.69	11.71	-35.03
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=C(C)C=C1Br	REAL300004713612	0	49	0.0	-50.23	374.30	10.36	-39.87
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=C(C)C=C1Br	REAL300004713612	1	49	0.0	-50.54	378.85	10.58	-39.96
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC1=CC=C(F)C=C1F	REAL300004713613	0	49	0.0	-50.73	385.23	11.27	-39.46
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC1=CC=C(F)C=C1F	REAL300004713613	1	49	0.0	-45.63	377.70	11.76	-33.87
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=CC(OC(F)(F)F)=C1	REAL300004713614	0	50	0.0	-53.08	389.72	9.37	-43.71
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=CC(OC(F)(F)F)=C1	REAL300004713614	1	50	0.0	-50.15	385.44	9.16	-40.99
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1CCC(C)CC1	REAL300004713615	0	55	0.0	-46.11	389.57	11.02	-35.09
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1CCC(C)CC1	REAL300004713615	1	55	0.0	-47.36	383.21	11.51	-35.85
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC([N+](=O)[O-])=CN=C1C	REAL300004713616	0	50	0.0	-57.48	397.69	9.43	-48.05
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC([N+](=O)[O-])=CN=C1C	REAL300004713616	1	50	0.0	-51.42	385.98	9.99	-41.43
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC(C(C)=O)=CN1	REAL300004713617	0	49	0.0	-52.22	378.90	9.16	-43.06
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC(C(C)=O)=CN1	REAL300004713617	1	49	0.0	-45.80	369.14	9.92	-35.88
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=C(C2=CC=CC=C2)N=C1C	REAL300004713618	0	58	0.0	-58.71	437.99	12.07	-46.64
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=C(C2=CC=CC=C2)N=C1C	REAL300004713618	1	58	0.0	-57.85	438.26	12.02	-45.83
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC2=CC=C(OC)C=C2N=C1C	REAL300004713619	0	58	0.0	-62.02	437.03	9.96	-52.06
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC2=CC=C(OC)C=C2N=C1C	REAL300004713619	1	58	0.0	-57.09	431.57	10.91	-46.18
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=NC2=CC=C(OC)C=C2C=C1	REAL300004713620	0	55	0.0	-57.77	419.22	10.88	-46.89
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=NC2=CC=C(OC)C=C2C=C1	REAL300004713620	1	55	0.0	-58.25	411.43	10.48	-47.77
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC1=CC=CC2=CC=CN=C21	REAL300004713621	0	54	0.0	-47.54	410.50	11.83	-35.71
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC1=CC=CC2=CC=CN=C21	REAL300004713621	1	54	0.0	-53.42	409.02	12.29	-41.13
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC2=C(C=CC3=C2C=CC=C3)N1	REAL300004713622	0	56	0.0	-54.66	426.86	13.02	-41.64
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC2=C(C=CC3=C2C=CC=C3)N1	REAL300004713622	1	56	0.0	-47.82	419.67	13.80	-34.02
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=C(N2N=C(C)C=C2C)N=C1	REAL300004713623	0	58	0.0	-58.69	435.60	11.28	-47.41
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=C(N2N=C(C)C=C2C)N=C1	REAL300004713623	1	58	0.0	-55.68	434.63	12.30	-43.38
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=C(OC2=CC=CC=C2)N=C1	REAL300004713624	0	56	0.0	-58.09	425.30	9.56	-48.53
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=C(OC2=CC=CC=C2)N=C1	REAL300004713624	1	56	0.0	-58.15	426.51	9.60	-48.55
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CNC(=O)COC1=CC=CC=C1	REAL300004713625	0	57	0.0	-57.44	441.24	9.50	-47.94
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CNC(=O)COC1=CC=CC=C1	REAL300004713625	1	57	0.0	-59.06	438.96	10.04	-49.02
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C(C)NC(=O)C1=CC=CO1	REAL300004713626	0	53	0.0	-60.40	404.11	6.96	-53.44
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C(C)NC(=O)C1=CC=CO1	REAL300004713626	1	53	0.0	-67.86	404.48	6.79	-61.07
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC1OC2=CC=CC=C2NC1=O	REAL300004713627	0	55	0.0	-59.53	419.40	8.77	-50.76
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC1OC2=CC=CC=C2NC1=O	REAL300004713627	1	55	0.0	-56.75	417.27	8.55	-48.20
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC(C2CC2)=NC2=CC=CC=C21	REAL300004713628	0	58	0.0	-60.45	436.18	12.09	-48.36
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC(C2CC2)=NC2=CC=CC=C21	REAL300004713628	1	58	0.0	-60.56	433.76	11.86	-48.70
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1CCCCS1(=O)=O	REAL300004713629	0	52	0.0	-55.29	390.99	7.47	-47.82
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1CCCCS1(=O)=O	REAL300004713629	1	52	0.0	-47.51	376.79	7.53	-39.98
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=C(C(C)C)C(C(C)=O)=C(C)N1	REAL300004713630	0	61	0.0	-62.40	453.45	10.77	-51.63
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=C(C(C)C)C(C(C)=O)=C(C)N1	REAL300004713630	1	61	0.0	-45.81	431.87	12.26	-33.55
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC(C)C1=C(C)ON=C1C	REAL300004713631	0	57	0.0	-50.21	419.75	11.01	-39.20
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC(C)C1=C(C)ON=C1C	REAL300004713631	1	57	0.0	-52.58	416.73	11.66	-40.92
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=C(C)N(C2CCOCC2)N=C1	REAL300004713632	0	60	0.0	-52.96	439.24	9.81	-43.15
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=C(C)N(C2CCOCC2)N=C1	REAL300004713632	1	60	0.0	-60.12	443.27	8.97	-51.15
CCC(CC)N1N=C(C(=O)N(CCC(=O)[O-])CC2CCC[N@@H+]2CC)C=C1C	REAL300004713633	0	61	0.0	-50.73	449.19	12.72	-38.01
CCC(CC)N1N=C(C(=O)N(CCC(=O)[O-])CC2CCC[N@H+]2CC)C=C1C	REAL300004713633	1	61	0.0	-56.97	455.03	11.96	-45.01
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1CC1C1=CC=CC=C1Cl	REAL300004713634	0	53	0.0	-51.92	413.71	12.31	-39.61
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1CC1C1=CC=CC=C1Cl	REAL300004713634	1	53	0.0	-52.51	405.09	12.02	-40.49
CCOC1=C(Cl)C=CC=C1CC(=O)N(CCC(=O)[O-])CC1CCC[N@@H+]1CC	REAL300004713635	0	56	0.0	-50.25	436.67	12.64	-37.61
CCOC1=C(Cl)C=CC=C1CC(=O)N(CCC(=O)[O-])CC1CCC[N@H+]1CC	REAL300004713635	1	56	0.0	-44.79	437.90	12.16	-32.63
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC1CC(C2=CC=CC=C2)C1	REAL300004713636	0	59	0.0	-53.39	426.90	12.79	-40.60
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC1CC(C2=CC=CC=C2)C1	REAL300004713636	1	59	0.0	-52.30	435.65	13.25	-39.05
CCC(CC)C(C)C(=O)N(CCC(=O)[O-])CC1CCC[N@@H+]1CC	REAL300004713637	0	57	0.0	-46.67	389.19	11.38	-35.29
CCC(CC)C(C)C(=O)N(CCC(=O)[O-])CC1CCC[N@H+]1CC	REAL300004713637	1	57	0.0	-46.58	389.24	11.35	-35.23
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=CC(C2CCOC2)=C1	REAL300004713638	0	57	0.0	-52.95	414.77	9.99	-42.96
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=CC(C2CCOC2)=C1	REAL300004713638	1	57	0.0	-52.16	413.10	11.12	-41.04
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=C2CCCN2N=C1	REAL300004713639	0	50	0.0	-61.15	364.63	7.73	-53.42
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=C2CCCN2N=C1	REAL300004713639	1	50	0.0	-50.66	359.57	8.17	-42.49
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=C(C)C2=CC=C(F)C=C2S1	REAL300004713640	0	52	0.0	-56.25	405.11	11.56	-44.69
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=C(C)C2=CC=C(F)C=C2S1	REAL300004713640	1	52	0.0	-51.42	395.84	12.44	-38.98
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)[C@H](C)C1=CC=CC=C1	REAL300004713641	0	52	0.0	-52.86	381.48	10.95	-41.91
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)[C@H](C)C1=CC=CC=C1	REAL300004713641	1	52	0.0	-47.31	383.45	11.98	-35.33
CC[C@H]1CC[C@H](C(=O)N(CCC(=O)[O-])CC2CCC[N@@H+]2CC)CC1	REAL300004713642	0	58	0.0	-51.98	409.04	11.26	-40.72
CC[C@H]1CC[C@H](C(=O)N(CCC(=O)[O-])CC2CCC[N@H+]2CC)CC1	REAL300004713642	1	58	0.0	-46.11	411.79	11.92	-34.19
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=CC(C(F)F)=C1	REAL300004713643	0	49	0.0	-52.32	372.14	10.25	-42.07
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=CC(C(F)F)=C1	REAL300004713643	1	49	0.0	-51.98	370.40	11.37	-40.61
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC1=CC(F)=CC=C1OC	REAL300004713644	0	53	0.0	-48.57	408.08	10.58	-37.99
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC1=CC(F)=CC=C1OC	REAL300004713644	1	53	0.0	-54.65	404.37	9.94	-44.71
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=C(C)C2=CC(C)=CC=C2N1	REAL300004713645	0	56	0.0	-54.53	419.05	12.12	-42.41
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=C(C)C2=CC(C)=CC=C2N1	REAL300004713645	1	56	0.0	-47.95	417.01	12.40	-35.55
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=C(C)OC(C(C)C)=C1	REAL300004713646	0	55	0.0	-52.87	410.50	10.84	-42.03
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=C(C)OC(C(C)C)=C1	REAL300004713646	1	55	0.0	-48.66	413.70	12.02	-36.64
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CSC(C(F)(F)F)=N1	REAL300004713647	0	45	0.0	-51.56	366.47	9.66	-41.90
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CSC(C(F)(F)F)=N1	REAL300004713647	1	45	0.0	-60.29	369.73	8.87	-51.42
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CCC(C)C1=CC=CC=C1	REAL300004713648	0	58	0.0	-43.63	420.77	12.85	-30.78
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CCC(C)C1=CC=CC=C1	REAL300004713648	1	58	0.0	-50.85	428.25	12.82	-38.03
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CSC2=CC(C)=CC=C12	REAL300004713649	0	52	0.0	-55.83	406.18	11.81	-44.02
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CSC2=CC(C)=CC=C12	REAL300004713649	1	52	0.0	-50.68	404.09	12.78	-37.90
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CN=C(C(F)(F)F)N=C1	REAL300004713650	0	47	0.0	-53.78	383.27	8.57	-45.21
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CN=C(C(F)(F)F)N=C1	REAL300004713650	1	47	0.0	-57.88	371.36	7.81	-50.07
CCC1=CC=CC=C1CC(=O)N(CCC(=O)[O-])CC1CCC[N@H+]1CC	REAL300004713651	0	55	0.0	-46.83	409.09	12.30	-34.53
CCC1=CC=CC=C1CC(=O)N(CCC(=O)[O-])CC1CCC[N@@H+]1CC	REAL300004713651	1	55	0.0	-47.14	404.63	12.89	-34.25
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C(C)C1=C(F)C=CC=C1F	REAL300004713652	0	52	0.0	-55.92	388.49	10.98	-44.94
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C(C)C1=C(F)C=CC=C1F	REAL300004713652	1	52	0.0	-55.35	390.78	10.94	-44.41
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=COC(C)=C1	REAL300004713653	0	46	0.0	-53.99	342.18	8.42	-45.57
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=COC(C)=C1	REAL300004713653	1	46	0.0	-53.76	343.33	8.37	-45.39
CCC1=C(C(=O)N(CCC(=O)[O-])CC2CCC[N@H+]2CC)C=CO1	REAL300004713654	0	49	0.0	-52.19	365.68	9.29	-42.90
CCC1=C(C(=O)N(CCC(=O)[O-])CC2CCC[N@@H+]2CC)C=CO1	REAL300004713654	1	49	0.0	-48.68	367.27	10.36	-38.32
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC1=CNC2=CC=C(Cl)C=C12	REAL300004713655	0	53	0.0	-46.23	419.48	11.77	-34.46
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC1=CNC2=CC=C(Cl)C=C12	REAL300004713655	1	53	0.0	-53.52	418.71	12.37	-41.15
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CCC1CCOC1	REAL300004713656	0	53	0.0	-44.65	380.19	8.74	-35.91
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CCC1CCOC1	REAL300004713656	1	53	0.0	-48.13	386.67	9.62	-38.51
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC(C2CC2)=NO1	REAL300004713657	0	49	0.0	-53.39	372.42	10.25	-43.14
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC(C2CC2)=NO1	REAL300004713657	1	49	0.0	-54.41	373.12	10.46	-43.95
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C(C)CC1=CC=CC=C1Cl	REAL300004713658	0	55	0.0	-52.64	410.38	11.78	-40.86
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C(C)CC1=CC=CC=C1Cl	REAL300004713658	1	55	0.0	-54.89	420.45	12.08	-42.81
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC1=CC=C(Cl)S1	REAL300004713659	0	46	0.0	-47.37	380.81	11.04	-36.33
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC1=CC=C(Cl)S1	REAL300004713659	1	46	0.0	-46.40	375.65	11.47	-34.93
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CCCC1CCOCC1	REAL300004713660	0	59	0.0	-46.34	428.17	10.53	-35.81
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CCCC1CCOCC1	REAL300004713660	1	59	0.0	-47.91	424.80	11.16	-36.75
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CCC1=CC=CC(OC)=C1F	REAL300004713661	0	56	0.0	-59.24	427.15	10.81	-48.43
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CCC1=CC=CC(OC)=C1F	REAL300004713661	1	56	0.0	-48.22	426.15	11.95	-36.27
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1CCCC(C)(C)C1	REAL300004713662	0	58	0.0	-45.89	402.72	11.29	-34.60
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1CCCC(C)(C)C1	REAL300004713662	1	58	0.0	-47.94	389.80	11.57	-36.37
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C=CC1=CC(C)=CC(C)=C1	REAL300004713663	0	56	0.0	-53.66	424.02	12.39	-41.27
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C=CC1=CC(C)=CC(C)=C1	REAL300004713663	1	56	0.0	-46.96	423.72	13.68	-33.28
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=C(C(C)C)C(Cl)=C1	REAL300004713664	0	55	0.0	-58.31	417.06	11.99	-46.32
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=C(C(C)C)C(Cl)=C1	REAL300004713664	1	55	0.0	-46.89	418.92	12.97	-33.92
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC1CCCCC1(C)C	REAL300004713665	0	61	0.0	-51.28	418.13	11.47	-39.81
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC1CCCCC1(C)C	REAL300004713665	1	61	0.0	-51.35	415.50	11.49	-39.86
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC1=CC=CC(COC)=C1	REAL300004713666	0	56	0.0	-45.33	418.64	10.62	-34.71
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC1=CC=CC(COC)=C1	REAL300004713666	1	56	0.0	-47.88	422.56	11.42	-36.46
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=C2C=CCCC2=C1	REAL300004713667	0	54	0.0	-56.64	401.03	12.05	-44.59
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=C2C=CCCC2=C1	REAL300004713667	1	54	0.0	-56.02	404.65	12.07	-43.95
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=C(F)C(SC)=C1	REAL300004713668	0	50	0.0	-57.38	390.08	10.70	-46.68
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=C(F)C(SC)=C1	REAL300004713668	1	50	0.0	-51.84	391.03	11.68	-40.16
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC(C)(C)C(F)(F)F	REAL300004713669	0	51	0.0	-48.28	381.67	10.45	-37.83
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC(C)(C)C(F)(F)F	REAL300004713669	1	51	0.0	-46.35	364.34	10.14	-36.21
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C(C)OC1=CC=CC2=CC=CC=C21	REAL300004713670	0	59	0.0	-54.76	444.41	13.52	-41.24
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C(C)OC1=CC=CC2=CC=CC=C21	REAL300004713670	1	59	0.0	-55.08	438.53	13.10	-41.98
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC2=C(OC)C=CC(F)=C2N1	REAL300004713671	0	54	0.0	-58.64	416.31	10.11	-48.53
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC2=C(OC)C=CC(F)=C2N1	REAL300004713671	1	54	0.0	-52.60	407.94	10.93	-41.67
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1CC1(C)CC	REAL300004713672	0	52	0.0	-51.36	375.09	10.25	-41.11
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1CC1(C)CC	REAL300004713672	1	52	0.0	-47.05	367.81	11.15	-35.90
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC(C)=NC(C(F)(F)F)=N1	REAL300004713673	0	50	0.0	-61.45	391.41	9.86	-51.59
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC(C)=NC(C(F)(F)F)=N1	REAL300004713673	1	50	0.0	-52.45	381.10	9.96	-42.49
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CCC1=COC=C1	REAL300004713674	0	49	0.0	-48.60	375.50	9.93	-38.67
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CCC1=COC=C1	REAL300004713674	1	49	0.0	-49.45	372.13	10.56	-38.89
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC(C)SC	REAL300004713675	0	49	0.0	-44.19	373.91	9.97	-34.22
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC(C)SC	REAL300004713675	1	49	0.0	-48.48	371.59	10.49	-37.99
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CCCC1=CC(F)=CC=C1F	REAL300004713676	0	55	0.0	-43.47	418.36	12.59	-30.88
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CCCC1=CC(F)=CC=C1F	REAL300004713676	1	55	0.0	-48.42	424.75	13.48	-34.94
CCCOC1=CC=CC(CC(=O)N(CCC(=O)[O-])CC2CCC[N@@H+]2CC)=C1	REAL300004713677	0	59	0.0	-54.13	437.78	11.46	-42.67
CCCOC1=CC=CC(CC(=O)N(CCC(=O)[O-])CC2CCC[N@H+]2CC)=C1	REAL300004713677	1	59	0.0	-46.36	446.40	12.34	-34.02
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CCC1=CC=C(CC(C)C)C=C1	REAL300004713678	0	64	0.0	-46.98	475.91	14.66	-32.32
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CCC1=CC=C(CC(C)C)C=C1	REAL300004713678	1	64	0.0	-48.03	472.54	15.29	-32.74
CCCN1C(C(=O)N(CCC(=O)[O-])CC2CCC[N@@H+]2CC)=CC2=CC=CC=C21	REAL300004713679	0	59	0.0	-51.76	430.22	13.84	-37.92
CCCN1C(C(=O)N(CCC(=O)[O-])CC2CCC[N@H+]2CC)=CC2=CC=CC=C21	REAL300004713679	1	59	0.0	-57.82	440.44	13.00	-44.82
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC(OC)=C(C)C([N+](=O)[O-])=C1	REAL300004713680	0	55	0.0	-64.37	410.80	9.83	-54.54
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC(OC)=C(C)C([N+](=O)[O-])=C1	REAL300004713680	1	55	0.0	-63.96	414.26	10.02	-53.94
CCCC(C(=O)N(CCC(=O)[O-])CC1CCC[N@@H+]1CC)C(C)C	REAL300004713681	0	57	0.0	-74.13	396.46	10.21	-63.92
CCCC(C(=O)N(CCC(=O)[O-])CC1CCC[N@H+]1CC)C(C)C	REAL300004713681	1	57	0.0	-52.32	395.76	10.30	-42.02
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC1CCC(C(C)(C)CC)CC1	REAL300004713682	0	70	0.0	-49.06	474.79	13.55	-35.51
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC1CCC(C(C)(C)CC)CC1	REAL300004713682	1	70	0.0	-48.37	459.79	14.01	-34.36
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC1=CC=CC=C1S(C)(=O)=O	REAL300004713683	0	55	0.0	-53.80	421.52	8.96	-44.84
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC1=CC=CC=C1S(C)(=O)=O	REAL300004713683	1	55	0.0	-54.20	415.04	9.67	-44.53
CCC1=CC=C2OC=C(C(=O)N(CCC(=O)[O-])CC3CCC[N@H+]3CC)C2=C1	REAL300004713684	0	55	0.0	-53.56	415.02	12.49	-41.07
CCC1=CC=C2OC=C(C(=O)N(CCC(=O)[O-])CC3CCC[N@@H+]3CC)C2=C1	REAL300004713684	1	55	0.0	-48.22	410.02	12.44	-35.78
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=C(C(C)C)C([N+](=O)[O-])=C1	REAL300004713685	0	57	0.0	-53.35	429.71	12.20	-41.15
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=C(C(C)C)C([N+](=O)[O-])=C1	REAL300004713685	1	57	0.0	-45.38	421.16	12.70	-32.68
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1COC2=CC(C)=C(C)C=C21	REAL300004713686	0	57	0.0	-56.21	419.35	10.66	-45.55
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1COC2=CC(C)=C(C)C=C21	REAL300004713686	1	57	0.0	-56.16	419.19	10.75	-45.41
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=NOC(C(C)C)=C1	REAL300004713687	0	51	0.0	-58.50	393.13	10.19	-48.31
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=NOC(C(C)C)=C1	REAL300004713687	1	51	0.0	-49.24	378.85	10.17	-39.07
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=C(F)C(Cl)=C1	REAL300004713688	0	46	0.0	-58.65	366.15	10.21	-48.44
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=C(F)C(Cl)=C1	REAL300004713688	1	46	0.0	-47.99	367.68	11.18	-36.81
CCCCC(C)C(=O)N(CCC(=O)[O-])CC1CCC[N@@H+]1CC	REAL300004713689	0	54	0.0	-46.81	387.75	11.28	-35.53
CCCCC(C)C(=O)N(CCC(=O)[O-])CC1CCC[N@H+]1CC	REAL300004713689	1	54	0.0	-47.77	390.34	11.03	-36.74
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=C(Br)C(C)=C1	REAL300004713690	0	49	0.0	-55.62	382.81	10.81	-44.81
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=C(Br)C(C)=C1	REAL300004713690	1	49	0.0	-49.67	384.57	11.80	-37.87
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC1=CC=C(F)C=C1Cl	REAL300004713691	0	49	0.0	-49.52	394.01	11.66	-37.86
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC1=CC=C(F)C=C1Cl	REAL300004713691	1	49	0.0	-46.02	388.38	11.82	-34.20
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=CC(Cl)=C1C	REAL300004713692	0	49	0.0	-50.94	374.91	11.52	-39.42
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=CC(Cl)=C1C	REAL300004713692	1	49	0.0	-46.49	370.70	10.78	-35.71
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1COC2=CC=C(OC)C=C2C1	REAL300004713693	0	58	0.0	-52.13	432.75	10.14	-41.99
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1COC2=CC=C(OC)C=C2C1	REAL300004713693	1	58	0.0	-57.10	421.10	9.34	-47.76
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC(C)=C(F)C(C)=C1	REAL300004713694	0	52	0.0	-46.38	389.85	11.43	-34.95
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC(C)=C(F)C(C)=C1	REAL300004713694	1	52	0.0	-47.24	385.84	11.95	-35.29
CCC1=CC=C(C=CC(=O)N(CCC(=O)[O-])CC2CCC[N@H+]2CC)O1	REAL300004713695	0	53	0.0	-56.52	406.89	10.86	-45.66
CCC1=CC=C(C=CC(=O)N(CCC(=O)[O-])CC2CCC[N@@H+]2CC)O1	REAL300004713695	1	53	0.0	-56.04	407.51	11.17	-44.87
CCC(CC1=CC=CC=C1C)C(=O)N(CCC(=O)[O-])CC1CCC[N@@H+]1CC	REAL300004713696	0	61	0.0	-77.89	443.19	12.67	-65.22
CCC(CC1=CC=CC=C1C)C(=O)N(CCC(=O)[O-])CC1CCC[N@H+]1CC	REAL300004713696	1	61	0.0	-69.86	429.36	12.54	-57.32
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC1=CC=CC(NC(C)=O)=C1	REAL300004713697	0	56	0.0	-53.52	430.18	10.01	-43.51
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC1=CC=CC(NC(C)=O)=C1	REAL300004713697	1	56	0.0	-57.56	419.81	9.31	-48.25
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=C(C)OC(Br)=C1	REAL300004713698	0	46	0.0	-53.16	368.02	9.34	-43.82
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=C(C)OC(Br)=C1	REAL300004713698	1	46	0.0	-48.66	371.23	10.51	-38.15
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1CCCC(F)C1	REAL300004713699	0	52	0.0	-45.92	378.31	10.72	-35.20
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1CCCC(F)C1	REAL300004713699	1	52	0.0	-56.24	374.64	10.00	-46.24
C=CCCN1C=C(C(=O)N(CCC(=O)[O-])CC2CCC[N@H+]2CC)N=N1	REAL300004713700	0	52	0.0	-55.46	398.33	9.69	-45.77
C=CCCN1C=C(C(=O)N(CCC(=O)[O-])CC2CCC[N@@H+]2CC)N=N1	REAL300004713700	1	52	0.0	-54.53	392.65	9.15	-45.38
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1CCCCC1C	REAL300004713701	0	55	0.0	-45.85	392.93	11.05	-34.80
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1CCCCC1C	REAL300004713701	1	55	0.0	-46.45	361.77	10.95	-35.50
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=NN(C)C(C)=C1Cl	REAL300004713702	0	49	0.0	-55.40	390.13	9.45	-45.95
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=NN(C)C(C)=C1Cl	REAL300004713702	1	49	0.0	-45.82	375.57	9.44	-36.38
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1CCC2CC2C1	REAL300004713703	0	53	0.0	-45.93	376.70	11.02	-34.91
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1CCC2CC2C1	REAL300004713703	1	53	0.0	-53.22	376.94	10.58	-42.64
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=CC(F)=C1C	REAL300004713704	0	49	0.0	-51.92	366.13	11.10	-40.82
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=CC(F)=C1C	REAL300004713704	1	49	0.0	-47.62	361.95	10.38	-37.24
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=C(S(C)(=O)=O)S1	REAL300004713705	0	49	0.0	-64.86	392.06	5.90	-58.96
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=C(S(C)(=O)=O)S1	REAL300004713705	1	49	0.0	-63.70	392.00	5.72	-57.98
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=C(C(C)(C)C)C=N1	REAL300004713706	0	57	0.0	-56.25	415.19	11.40	-44.85
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=C(C(C)(C)C)C=N1	REAL300004713706	1	57	0.0	-50.21	415.05	12.58	-37.63
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC([N+](=O)[O-])=C(C)C=C1C	REAL300004713707	0	54	0.0	-57.87	410.88	11.51	-46.36
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC([N+](=O)[O-])=C(C)C=C1C	REAL300004713707	1	54	0.0	-59.20	408.96	11.51	-47.69
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC1=NN(C)C2=CC=CC=C21	REAL300004713708	0	55	0.0	-56.77	413.07	10.01	-46.76
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC1=NN(C)C2=CC=CC=C21	REAL300004713708	1	55	0.0	-49.23	419.95	11.66	-37.57
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=C(N2C=CC=N2)C(C)=C1	REAL300004713709	0	56	0.0	-58.00	416.09	11.72	-46.28
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=C(N2C=CC=N2)C(C)=C1	REAL300004713709	1	56	0.0	-50.79	418.61	12.76	-38.03
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=NC2=CN=CC=C2C=C1	REAL300004713710	0	50	0.0	-62.29	385.04	9.82	-52.47
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=NC2=CN=CC=C2C=C1	REAL300004713710	1	50	0.0	-54.44	379.88	10.53	-43.91
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=COC2=C(C)C=CC=C12	REAL300004713711	0	52	0.0	-53.87	393.56	11.72	-42.15
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=COC2=C(C)C=CC=C12	REAL300004713711	1	52	0.0	-59.31	397.39	10.89	-48.42
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC1=CC=C(N2C=NN=C2)C=C1	REAL300004713712	0	55	0.0	-54.56	424.46	14.28	-40.28
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC1=CC=C(N2C=NN=C2)C=C1	REAL300004713712	1	55	0.0	-55.76	418.42	14.67	-41.09
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CCC1=CC=CC(OC(F)F)=C1	REAL300004713713	0	56	0.0	-50.57	434.20	11.70	-38.87
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CCC1=CC=CC(OC(F)F)=C1	REAL300004713713	1	56	0.0	-51.39	430.65	12.19	-39.20
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CN2CCCC2=N1	REAL300004713714	0	50	0.0	-52.55	370.85	11.14	-41.41
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CN2CCCC2=N1	REAL300004713714	1	50	0.0	-54.17	371.47	11.48	-42.69
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CCCC1=NC(C)=CS1	REAL300004713715	0	54	0.0	-49.66	422.85	10.46	-39.20
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CCCC1=NC(C)=CS1	REAL300004713715	1	54	0.0	-50.09	419.47	11.09	-39.00
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=COC2=CC=C(F)C=C12	REAL300004713716	0	49	0.0	-53.54	378.56	11.12	-42.42
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=COC2=CC=C(F)C=C12	REAL300004713716	1	49	0.0	-63.95	360.72	10.38	-53.57
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=C2CC(C)CCN2N=C1	REAL300004713717	0	56	0.0	-58.96	400.72	9.20	-49.76
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=C2CC(C)CCN2N=C1	REAL300004713717	1	56	0.0	-48.47	395.54	9.63	-38.84
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC2=CC=CC(Cl)=C2S1	REAL300004713718	0	49	0.0	-51.33	389.65	12.00	-39.33
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC2=CC=CC(Cl)=C2S1	REAL300004713718	1	49	0.0	-52.29	392.20	12.29	-40.00
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CN1N=NN=C1C1=CSC=C1	REAL300004713719	0	51	0.0	-50.12	406.16	8.95	-41.17
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CN1N=NN=C1C1=CSC=C1	REAL300004713719	1	51	0.0	-55.84	402.99	8.33	-47.51
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC1=NC(C2CC2)=NN1C	REAL300004713720	0	55	0.0	-58.70	412.57	9.62	-49.08
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC1=NC(C2CC2)=NN1C	REAL300004713720	1	55	0.0	-49.17	418.56	11.24	-37.93
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=CC2=CC=NC=C21	REAL300004713721	0	51	0.0	-58.51	386.85	10.10	-48.41
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=CC2=CC=NC=C21	REAL300004713721	1	51	0.0	-52.34	385.88	11.13	-41.21
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CN1C=CC2=CC=C(F)C=C21	REAL300004713722	0	53	0.0	-52.80	412.94	12.66	-40.14
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CN1C=CC2=CC=C(F)C=C21	REAL300004713722	1	53	0.0	-53.03	409.42	13.28	-39.75
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CCCC1=CC=C(SC)C=C1	REAL300004713723	0	59	0.0	-47.15	456.65	13.92	-33.23
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CCCC1=CC=C(SC)C=C1	REAL300004713723	1	59	0.0	-48.85	453.10	14.41	-34.44
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC1(COC)CC1	REAL300004713724	0	53	0.0	-52.83	393.43	8.60	-44.23
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC1(COC)CC1	REAL300004713724	1	53	0.0	-69.96	394.39	8.57	-61.39
C=CCN1C=C(C(=O)N(CCC(=O)[O-])CC2CCC[N@H+]2CC)N=N1	REAL300004713725	0	49	0.0	-64.48	378.26	7.99	-56.49
C=CCN1C=C(C(=O)N(CCC(=O)[O-])CC2CCC[N@@H+]2CC)N=N1	REAL300004713725	1	49	0.0	-55.07	371.14	8.39	-46.68
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC1=CC=C2OCCCC2=C1	REAL300004713726	0	57	0.0	-49.97	427.07	11.79	-38.18
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC1=CC=C2OCCCC2=C1	REAL300004713726	1	57	0.0	-54.09	418.63	11.06	-43.03
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1OC(C)CC1C	REAL300004713727	0	53	0.0	-42.15	375.70	9.50	-32.65
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1OC(C)CC1C	REAL300004713727	1	53	0.0	-55.88	371.50	9.43	-46.45
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=NN(C(C)(C)C)C=N1	REAL300004713728	0	54	0.0	-51.80	401.74	11.73	-40.07
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=NN(C(C)(C)C)C=N1	REAL300004713728	1	54	0.0	-51.33	402.51	12.11	-39.22
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC1=C2C=CC=CN2N=C1	REAL300004713729	0	52	0.0	-53.77	399.55	11.03	-42.74
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC1=C2C=CC=CN2N=C1	REAL300004713729	1	52	0.0	-50.86	397.74	11.60	-39.26
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=NN2CCOCC2=C1	REAL300004713730	0	51	0.0	-51.45	379.79	8.21	-43.24
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=NN2CCOCC2=C1	REAL300004713730	1	51	0.0	-57.70	380.24	7.30	-50.40
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1CCC2=NC=NC=C2C1	REAL300004713731	0	54	0.0	-51.46	405.23	10.68	-40.78
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1CCC2=NC=NC=C2C1	REAL300004713731	1	54	0.0	-53.14	383.91	10.81	-42.33
CCCC1=CC=C(CCCC(=O)N(CCC(=O)[O-])CC2CCC[N@@H+]2CC)C=C1	REAL300004713732	0	64	0.0	-47.49	479.75	15.55	-31.94
CCCC1=CC=C(CCCC(=O)N(CCC(=O)[O-])CC2CCC[N@H+]2CC)C=C1	REAL300004713732	1	64	0.0	-46.17	480.83	15.12	-31.05
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=C(C2=CC=CC=C2)N=C1	REAL300004713733	0	55	0.0	-60.81	411.95	11.18	-49.63
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=C(C2=CC=CC=C2)N=C1	REAL300004713733	1	55	0.0	-60.38	411.33	11.16	-49.22
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CN(C2CCC2)N=N1	REAL300004713734	0	52	0.0	-63.85	389.35	8.56	-55.29
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CN(C2CCC2)N=N1	REAL300004713734	1	52	0.0	-54.41	382.22	8.96	-45.45
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC1(C)CC1(F)Cl	REAL300004713735	0	49	0.0	-49.08	385.49	10.92	-38.16
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC1(C)CC1(F)Cl	REAL300004713735	1	49	0.0	-54.40	379.76	10.09	-44.31
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)[C@@H]1C[C@H]1CC(C)(C)C	REAL300004713736	0	58	0.0	-51.29	428.77	11.85	-39.44
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)[C@@H]1C[C@H]1CC(C)(C)C	REAL300004713736	1	58	0.0	-50.63	414.87	11.37	-39.26
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=CC=N1	REAL300004713737	0	45	0.0	-56.08	338.67	9.14	-46.94
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=CC=N1	REAL300004713737	1	45	0.0	-46.44	332.60	9.53	-36.91
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=C(S(N)(=O)=O)C=C1	REAL300004713738	0	51	0.0	-54.27	400.28	5.06	-49.21
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=C(S(N)(=O)=O)C=C1	REAL300004713738	1	51	0.0	-55.71	393.85	5.54	-50.17
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=C(S(N)(=O)=O)O1	REAL300004713739	0	48	0.0	-67.57	390.96	3.37	-64.20
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=C(S(N)(=O)=O)O1	REAL300004713739	1	48	0.0	-62.87	384.63	4.12	-58.75
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=NN(C)C(OC)=C1	REAL300004713740	0	50	0.0	-56.84	379.60	6.80	-50.04
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=NN(C)C(OC)=C1	REAL300004713740	1	50	0.0	-49.99	370.16	7.65	-42.34
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC1(C)CCCCC1	REAL300004713741	0	58	0.0	-51.42	398.97	11.10	-40.32
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC1(C)CCCCC1	REAL300004713741	1	58	0.0	-51.37	396.71	11.09	-40.28
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=C(C2=CC=CC(C)=C2)N1C	REAL300004713742	0	60	0.0	-57.41	436.18	12.71	-44.70
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=C(C2=CC=CC(C)=C2)N1C	REAL300004713742	1	60	0.0	-49.48	435.86	13.76	-35.72
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1CCC2=CC=CC=C2C1	REAL300004713743	0	56	0.0	-48.54	409.95	12.67	-35.87
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1CCC2=CC=CC=C2C1	REAL300004713743	1	56	0.0	-51.06	401.32	13.08	-37.98
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)COCCC1=CC=CC(F)=C1	REAL300004713744	0	56	0.0	-49.76	435.74	12.43	-37.33
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)COCCC1=CC=CC(F)=C1	REAL300004713744	1	56	0.0	-49.58	432.38	12.96	-36.62
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)COCC(C)C1=CC=CC=C1	REAL300004713745	0	59	0.0	-48.01	446.15	12.88	-35.13
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)COCC(C)C1=CC=CC=C1	REAL300004713745	1	59	0.0	-47.19	442.79	13.42	-33.77
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)[C@@H]1C[C@H]1C1CCC1	REAL300004713746	0	53	0.0	-49.11	391.11	11.34	-37.77
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)[C@@H]1C[C@H]1C1CCC1	REAL300004713746	1	53	0.0	-51.84	390.53	11.02	-40.82
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=NN(CCOC)C=C1	REAL300004713747	0	53	0.0	-58.15	402.38	8.10	-50.05
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=NN(CCOC)C=C1	REAL300004713747	1	53	0.0	-51.24	401.09	9.11	-42.13
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1CCCC2=C(O)C=CC=C21	REAL300004713748	0	57	0.0	-75.70	409.99	8.73	-66.97
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1CCCC2=C(O)C=CC=C21	REAL300004713748	1	57	0.0	-51.77	405.46	9.97	-41.80
CCC1CCCCC1OCC(=O)N(CCC(=O)[O-])CC1CCC[N@@H+]1CC	REAL300004713749	0	62	0.0	-46.12	444.31	13.02	-33.10
CCC1CCCCC1OCC(=O)N(CCC(=O)[O-])CC1CCC[N@H+]1CC	REAL300004713749	1	62	0.0	-50.60	446.23	12.05	-38.55
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C=CC1CCCCCC1	REAL300004713750	0	59	0.0	-49.60	420.86	12.22	-37.38
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C=CC1CCCCCC1	REAL300004713750	1	59	0.0	-45.73	420.01	13.19	-32.54
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1CCS(=O)(=O)N1	REAL300004713751	0	48	0.0	-48.50	354.45	3.23	-45.27
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1CCS(=O)(=O)N1	REAL300004713751	1	48	0.0	-59.06	355.41	3.92	-55.14
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)[C@@H]1C[C@@H]2C=C[C@H]1CC2	REAL300004713752	0	54	0.0	-78.73	377.10	10.49	-68.24
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)[C@@H]1C[C@@H]2C=C[C@H]1CC2	REAL300004713752	1	54	0.0	-64.35	377.90	11.72	-52.63
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CN(C(C)(C)C)N=C1C	REAL300004713753	0	58	0.0	-51.51	410.68	9.30	-42.21
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CN(C(C)(C)C)N=C1C	REAL300004713753	1	58	0.0	-51.10	420.50	9.67	-41.43
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC1=CC=C(OCCOC)C=C1	REAL300004713754	0	60	0.0	-49.49	458.52	10.81	-38.68
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC1=CC=C(OCCOC)C=C1	REAL300004713754	1	60	0.0	-49.94	452.42	11.19	-38.75
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=CC2=C1OCC2(C)C	REAL300004713755	0	57	0.0	-53.20	416.89	10.55	-42.65
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=CC2=C1OCC2(C)C	REAL300004713755	1	57	0.0	-47.09	412.07	11.93	-35.16
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=C(N(C)C)C(F)=C1	REAL300004713756	0	54	0.0	-51.65	400.59	8.93	-42.72
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=C(N(C)C)C(F)=C1	REAL300004713756	1	54	0.0	-47.44	399.05	10.06	-37.38
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=CC2=C1OCCCO2	REAL300004713757	0	55	0.0	-53.32	404.81	10.55	-42.77
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=CC2=C1OCCCO2	REAL300004713757	1	55	0.0	-54.16	409.09	10.84	-43.32
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC(C)N1C=CN=C1	REAL300004713758	0	52	0.0	-50.95	390.92	11.10	-39.85
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC(C)N1C=CN=C1	REAL300004713758	1	52	0.0	-57.44	382.51	10.37	-47.07
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=C(N2N=NN=C2C)C=C1	REAL300004713759	0	54	0.0	-53.77	406.69	9.45	-44.32
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=C(N2N=NN=C2C)C=C1	REAL300004713759	1	54	0.0	-50.68	412.40	10.65	-40.03
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=C(C(C)C)C=N1	REAL300004713760	0	54	0.0	-56.26	399.09	10.99	-45.27
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=C(C(C)C)C=N1	REAL300004713760	1	54	0.0	-46.67	392.97	11.40	-35.27
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=NC=CC=C1SC	REAL300004713761	0	49	0.0	-56.40	372.86	9.97	-46.43
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=NC=CC=C1SC	REAL300004713761	1	49	0.0	-46.16	367.45	10.50	-35.66
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC1=C(C)N(CC2CC2)N=C1C	REAL300004713762	0	62	0.0	-50.00	467.71	12.33	-37.67
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC1=C(C)N(CC2CC2)N=C1C	REAL300004713762	1	62	0.0	-49.85	460.20	12.85	-37.00
CCN1C=CC(CC(=O)N(CCC(=O)[O-])CC2CCC[N@@H+]2CC)=N1	REAL300004713763	0	52	0.0	-47.98	393.00	10.44	-37.54
CCN1C=CC(CC(=O)N(CCC(=O)[O-])CC2CCC[N@H+]2CC)=N1	REAL300004713763	1	52	0.0	-55.18	395.49	9.43	-45.75
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1CCC2(CC2(F)F)CC1	REAL300004713764	0	56	0.0	-49.04	418.91	12.10	-36.94
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1CCC2(CC2(F)F)CC1	REAL300004713764	1	56	0.0	-52.56	399.49	12.14	-40.42
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=C(C(F)F)C=C1F	REAL300004713765	0	49	0.0	-49.51	375.01	10.08	-39.43
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=C(C(F)F)C=C1F	REAL300004713765	1	49	0.0	-54.39	378.59	10.33	-44.06
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC1OCC2=CC(Cl)=CC=C21	REAL300004713766	0	54	0.0	-54.57	422.39	10.96	-43.61
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC1OCC2=CC(Cl)=CC=C21	REAL300004713766	1	54	0.0	-52.91	419.85	11.08	-41.83
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=C(OCC(F)(F)F)O1	REAL300004713767	0	50	0.0	-50.32	407.51	9.97	-40.35
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=C(OCC(F)(F)F)O1	REAL300004713767	1	50	0.0	-50.95	400.68	9.62	-41.33
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CN(C(C)C)N=C1C	REAL300004713768	0	55	0.0	-54.69	409.25	10.25	-44.44
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CN(C(C)C)N=C1C	REAL300004713768	1	55	0.0	-50.74	399.02	9.00	-41.74
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=C(C(F)F)N=C1	REAL300004713769	0	48	0.0	-67.07	358.56	7.91	-59.16
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=C(C(F)F)N=C1	REAL300004713769	1	48	0.0	-55.51	369.30	8.38	-47.13
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=C2OCCOC2=CS1	REAL300004713770	0	49	0.0	-48.46	368.89	8.50	-39.96
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=C2OCCOC2=CS1	REAL300004713770	1	49	0.0	-65.16	372.30	8.53	-56.63
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CCCC1=C(F)C=CC=C1F	REAL300004713771	0	55	0.0	-47.60	427.06	12.95	-34.65
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CCCC1=C(F)C=CC=C1F	REAL300004713771	1	55	0.0	-48.35	423.51	13.44	-34.91
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=NN(C)C=C1C	REAL300004713772	0	49	0.0	-49.96	365.48	9.66	-40.30
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=NN(C)C=C1C	REAL300004713772	1	49	0.0	-47.32	359.88	9.13	-38.19
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC1=CN2CCCCC2=N1	REAL300004713773	0	56	0.0	-51.52	416.53	11.61	-39.91
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC1=CN2CCCCC2=N1	REAL300004713773	1	56	0.0	-47.41	412.28	12.16	-35.25
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C(C)=CC1=CC=NC=C1	REAL300004713774	0	52	0.0	-52.34	373.82	9.32	-43.02
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C(C)=CC1=CC=NC=C1	REAL300004713774	1	52	0.0	-50.70	389.64	10.88	-39.82
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C(C)=CC1=CC=CC=N1	REAL300004713775	0	52	0.0	-57.08	383.92	10.49	-46.59
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C(C)=CC1=CC=CC=N1	REAL300004713775	1	52	0.0	-49.97	383.46	11.30	-38.67
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C(C)=CC1=CC=CN=C1	REAL300004713776	0	52	0.0	-49.68	388.79	10.19	-39.49
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C(C)=CC1=CC=CN=C1	REAL300004713776	1	52	0.0	-50.83	383.99	10.66	-40.17
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C(C)=CC1=CC=CO1	REAL300004713777	0	50	0.0	-56.26	373.52	9.78	-46.48
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C(C)=CC1=CC=CO1	REAL300004713777	1	50	0.0	-51.23	373.44	10.87	-40.36
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=CC(C(C)(C)C)=C1	REAL300004713778	0	58	0.0	-54.78	419.91	11.90	-42.88
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=CC(C(C)(C)C)=C1	REAL300004713778	1	58	0.0	-51.69	415.64	11.67	-40.02
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=CC(C2CC2)=C1	REAL300004713779	0	53	0.0	-52.44	389.20	11.49	-40.95
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=CC(C2CC2)=C1	REAL300004713779	1	53	0.0	-55.10	389.81	11.56	-43.54
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=C2OCCOC2=N1	REAL300004713780	0	51	0.0	-53.32	382.22	8.50	-44.82
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=C2OCCOC2=N1	REAL300004713780	1	51	0.0	-61.87	381.86	7.79	-54.08
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CCCC1=CC=C(F)C=C1	REAL300004713781	0	55	0.0	-47.09	422.85	12.97	-34.12
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CCCC1=CC=C(F)C=C1	REAL300004713781	1	55	0.0	-48.10	419.30	13.46	-34.64
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC1OCC2=CC=CC=C21	REAL300004713782	0	54	0.0	-53.37	405.32	10.78	-42.59
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC1OCC2=CC=CC=C21	REAL300004713782	1	54	0.0	-55.27	403.16	10.64	-44.63
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1CCCC2=CC=C(OC)C=C21	REAL300004713783	0	60	0.0	-46.51	426.50	11.82	-34.69
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1CCCC2=CC=C(OC)C=C21	REAL300004713783	1	60	0.0	-52.89	435.02	12.32	-40.57
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=C2C=CC(OC)=CN2N=C1	REAL300004713784	0	53	0.0	-58.79	402.36	8.69	-50.10
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=C2C=CC(OC)=CN2N=C1	REAL300004713784	1	53	0.0	-49.06	387.81	8.62	-40.44
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CCC1CCCCCC1	REAL300004713785	0	61	0.0	-45.15	426.67	12.55	-32.60
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CCC1CCCCCC1	REAL300004713785	1	61	0.0	-48.81	423.61	12.19	-36.62
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=CC2=C1OC(C)(C)C2	REAL300004713786	0	57	0.0	-54.01	420.81	11.74	-42.27
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=CC2=C1OC(C)(C)C2	REAL300004713786	1	57	0.0	-51.36	421.04	11.95	-39.41
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1CCCS1(=O)=O	REAL300004713787	0	49	0.0	-62.80	367.01	6.60	-56.20
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1CCCS1(=O)=O	REAL300004713787	1	49	0.0	-47.71	360.46	6.87	-40.84
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CN=C(N(C)C)C(Cl)=C1	REAL300004713788	0	53	0.0	-58.82	410.52	8.76	-50.06
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CN=C(N(C)C)C(Cl)=C1	REAL300004713788	1	53	0.0	-54.96	407.30	8.53	-46.43
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=C(C)C2=CC=CC=C2C(=O)N1	REAL300004713789	0	55	0.0	-65.46	409.52	9.29	-56.17
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=C(C)C2=CC=CC=C2C(=O)N1	REAL300004713789	1	55	0.0	-65.67	417.29	9.31	-56.36
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C(C)C1=CC=C(Cl)C=C1	REAL300004713790	0	52	0.0	-78.56	387.66	10.77	-67.79
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C(C)C1=CC=C(Cl)C=C1	REAL300004713790	1	52	0.0	-46.93	397.54	12.50	-34.43
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1CC1C1CCCC1	REAL300004713791	0	56	0.0	-52.26	390.56	11.26	-41.00
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1CC1C1CCCC1	REAL300004713791	1	56	0.0	-50.52	395.26	11.33	-39.19
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC(OC)C(F)(F)F	REAL300004713792	0	49	0.0	-46.57	381.35	9.05	-37.52
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC(OC)C(F)(F)F	REAL300004713792	1	49	0.0	-49.94	379.04	9.57	-40.37
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC1(CSC)CC1	REAL300004713793	0	53	0.0	-52.64	402.13	10.77	-41.87
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC1(CSC)CC1	REAL300004713793	1	53	0.0	-54.31	404.84	10.68	-43.63
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC1C2CC3CC(C2)CC1C3	REAL300004713794	0	63	0.0	-45.09	427.14	12.92	-32.17
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC1C2CC3CC(C2)CC1C3	REAL300004713794	1	63	0.0	-45.09	424.14	13.42	-31.67
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)[C@H]1CC[C@H](C)CC1	REAL300004713795	0	55	0.0	-46.46	392.49	11.05	-35.41
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)[C@H]1CC[C@H](C)CC1	REAL300004713795	1	55	0.0	-47.33	383.18	11.51	-35.82
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC2=CN=CC=C2C=C1	REAL300004713796	0	51	0.0	-56.72	384.63	10.04	-46.68
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC2=CN=CC=C2C=C1	REAL300004713796	1	51	0.0	-54.60	379.17	11.00	-43.60
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=C(C2=CC=CC=N2)N=C1	REAL300004713797	0	54	0.0	-59.16	409.46	9.67	-49.49
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=C(C2=CC=CC=N2)N=C1	REAL300004713797	1	54	0.0	-58.72	408.83	9.66	-49.06
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=NN1CC(C)C	REAL300004713798	0	55	0.0	-54.43	402.23	9.62	-44.81
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=NN1CC(C)C	REAL300004713798	1	55	0.0	-50.94	393.81	10.50	-40.44
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C=CC1CCCC1	REAL300004713799	0	53	0.0	-45.82	395.65	11.57	-34.25
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C=CC1CCCC1	REAL300004713799	1	53	0.0	-51.14	390.55	11.13	-40.01
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1CC2(CCC2)C1	REAL300004713800	0	53	0.0	-51.65	381.45	10.50	-41.15
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1CC2(CCC2)C1	REAL300004713800	1	53	0.0	-51.74	382.70	10.68	-41.06
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC(OC)=CC=N1	REAL300004713801	0	49	0.0	-54.64	376.38	8.88	-45.76
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC(OC)=CC=N1	REAL300004713801	1	49	0.0	-55.21	368.39	8.46	-46.75
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CN(C2=CC=C(F)C=C2)N=C1	REAL300004713802	0	53	0.0	-58.73	403.47	10.43	-48.30
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CN(C2=CC=C(F)C=C2)N=C1	REAL300004713802	1	53	0.0	-58.26	404.79	10.52	-47.74
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1CC2CC2C1	REAL300004713803	0	50	0.0	-73.99	358.31	9.96	-64.03
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1CC2CC2C1	REAL300004713803	1	50	0.0	-76.97	352.26	9.59	-67.38
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=NN(C(C)(C)C)N=N1	REAL300004713804	0	53	0.0	-61.53	407.12	8.35	-53.18
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=NN(C(C)(C)C)N=N1	REAL300004713804	1	53	0.0	-51.75	392.96	8.33	-43.42
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC12CCCCC1C2(F)F	REAL300004713805	0	56	0.0	-45.04	410.83	11.96	-33.08
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC12CCCCC1C2(F)F	REAL300004713805	1	56	0.0	-54.97	404.58	11.50	-43.47
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)[C@H]1CC[C@H](C2CCC2)CC1	REAL300004713806	0	62	0.0	-41.55	424.68	12.67	-28.88
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)[C@H]1CC[C@H](C2CCC2)CC1	REAL300004713806	1	62	0.0	-48.30	423.43	13.28	-35.02
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C[C@@H]1C[C@H]1C1=CC=C(OC)C=C1	REAL300004713807	0	60	0.0	-53.68	448.70	12.11	-41.57
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C[C@@H]1C[C@H]1C1=CC=C(OC)C=C1	REAL300004713807	1	60	0.0	-52.39	442.52	11.90	-40.49
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C=CC1=CN(C)N=N1	REAL300004713808	0	49	0.0	-66.42	381.92	7.61	-58.81
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C=CC1=CN(C)N=N1	REAL300004713808	1	49	0.0	-65.94	382.28	7.91	-58.03
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C=C(C)C(C)(C)C	REAL300004713809	0	55	0.0	-52.19	394.18	10.52	-41.67
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C=C(C)C(C)(C)C	REAL300004713809	1	55	0.0	-46.49	391.61	11.72	-34.77
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1CC(C)(C)CC(C)(C)C1	REAL300004713810	0	64	0.0	-46.69	443.11	12.38	-34.31
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1CC(C)(C)CC(C)(C)C1	REAL300004713810	1	64	0.0	-46.62	433.68	12.84	-33.78
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CN1C=C(C2CC2)C=N1	REAL300004713811	0	53	0.0	-53.48	403.43	10.31	-43.17
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CN1C=C(C2CC2)C=N1	REAL300004713811	1	53	0.0	-52.34	403.99	11.25	-41.09
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=CC2=C1COCC2	REAL300004713812	0	54	0.0	-56.05	392.78	9.54	-46.51
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=CC2=C1COCC2	REAL300004713812	1	54	0.0	-50.98	394.18	10.72	-40.26
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1CC2(CC2(F)F)C1	REAL300004713813	0	50	0.0	-45.91	384.29	11.07	-34.84
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1CC2(CC2(F)F)C1	REAL300004713813	1	50	0.0	-46.67	372.33	11.28	-35.39
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=C2C=CNC2=NC=N1	REAL300004713814	0	48	0.0	-60.35	362.32	10.08	-50.27
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=C2C=CNC2=NC=N1	REAL300004713814	1	48	0.0	-52.09	364.01	11.08	-41.01
CCCCCC1=NNC(C(=O)N(CCC(=O)[O-])CC2CCC[N@@H+]2CC)=C1	REAL300004713815	0	58	0.0	-57.20	426.60	10.34	-46.86
CCCCCC1=NNC(C(=O)N(CCC(=O)[O-])CC2CCC[N@H+]2CC)=C1	REAL300004713815	1	58	0.0	-50.55	427.53	11.18	-39.37
CCCCCC1=CC(C(=O)N(CCC(=O)[O-])CC2CCC[N@@H+]2CC)=NN1	REAL300004713815	1	58	0.0	-55.67	432.66	10.38	-45.29
CCCCCC1=CC(C(=O)N(CCC(=O)[O-])CC2CCC[N@H+]2CC)=NN1	REAL300004713815	1	58	0.0	-48.79	432.17	11.29	-37.50
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=C2C(Cl)=CC=CN2N=C1	REAL300004713816	0	49	0.0	-55.42	385.86	10.68	-44.74
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=C2C(Cl)=CC=CN2N=C1	REAL300004713816	1	49	0.0	-60.03	385.55	9.67	-50.36
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C=C(C)C1=CC=CO1	REAL300004713817	0	50	0.0	-55.22	380.39	10.04	-45.18
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C=C(C)C1=CC=CO1	REAL300004713817	1	50	0.0	-49.79	380.37	11.25	-38.54
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC2=CC(Cl)=CC=C2S1	REAL300004713818	0	49	0.0	-46.77	389.95	12.02	-34.75
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC2=CC(Cl)=CC=C2S1	REAL300004713818	1	49	0.0	-46.90	394.21	12.21	-34.69
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)[C@@H]1C[C@H]1C1=CC=C(OC)C=C1	REAL300004713819	0	57	0.0	-50.09	420.95	12.21	-37.88
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)[C@@H]1C[C@H]1C1=CC=C(OC)C=C1	REAL300004713819	1	57	0.0	-45.13	421.04	11.48	-33.65
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=CC(C(=O)C2=CC=CO2)=C1	REAL300004713820	0	55	0.0	-60.25	423.29	11.25	-49.00
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=CC(C(=O)C2=CC=CO2)=C1	REAL300004713820	1	55	0.0	-56.15	418.86	10.98	-45.17
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CN=CC(COC)=C1	REAL300004713821	0	52	0.0	-62.05	391.89	7.47	-54.58
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CN=CC(COC)=C1	REAL300004713821	1	52	0.0	-54.37	390.60	7.39	-46.98
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C(F)(F)C1=CC=CC=C1OC	REAL300004713822	0	53	0.0	-51.59	406.70	10.50	-41.09
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C(F)(F)C1=CC=CC=C1OC	REAL300004713822	1	53	0.0	-48.43	393.87	10.80	-37.63
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=C2NN=C(C)C2=C1	REAL300004713823	0	52	0.0	-55.01	388.31	8.67	-46.34
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=C2NN=C(C)C2=C1	REAL300004713823	1	52	0.0	-54.43	387.89	8.65	-45.78
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=COC(C2=CC=CN=C2)=N1	REAL300004713824	0	51	0.0	-63.45	394.44	7.90	-55.55
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=COC(C2=CC=CN=C2)=N1	REAL300004713824	1	51	0.0	-57.63	395.68	9.03	-48.60
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=NN(CCCOC)C(=O)C=C1	REAL300004713825	0	58	0.0	-56.09	445.17	8.48	-47.61
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=NN(CCCOC)C(=O)C=C1	REAL300004713825	1	58	0.0	-49.69	440.11	9.28	-40.41
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1CCCC2CC21	REAL300004713826	0	53	0.0	-45.68	378.66	11.24	-34.44
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1CCCC2CC21	REAL300004713826	1	53	0.0	-47.62	371.67	11.41	-36.21
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=C(CF)C=C1	REAL300004713827	0	49	0.0	-48.12	374.13	10.92	-37.20
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=C(CF)C=C1	REAL300004713827	1	49	0.0	-48.90	367.64	11.41	-37.49
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C(OC)C1CCOC1	REAL300004713828	0	54	0.0	-53.22	387.33	7.65	-45.57
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C(OC)C1CCOC1	REAL300004713828	1	54	0.0	-49.52	385.85	8.23	-41.29
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC1=NN(C(C)(C)C)N=N1	REAL300004713829	0	56	0.0	-47.97	416.96	8.49	-39.48
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC1=NN(C(C)(C)C)N=N1	REAL300004713829	1	56	0.0	-52.54	423.35	9.37	-43.17
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=C2COCCC2=C1	REAL300004713830	0	54	0.0	-53.60	393.80	9.49	-44.11
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=C2COCCC2=C1	REAL300004713830	1	54	0.0	-50.20	392.01	10.61	-39.59
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CCC1CC1(F)F	REAL300004713831	0	49	0.0	-46.18	378.68	10.81	-35.37
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CCC1CC1(F)F	REAL300004713831	1	49	0.0	-53.21	375.80	10.04	-43.17
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CCOCCCOC	REAL300004713832	0	56	0.0	-49.16	424.23	8.24	-40.92
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CCOCCCOC	REAL300004713832	1	56	0.0	-49.97	420.68	8.73	-41.24
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC1=C(C)C=CO1	REAL300004713833	0	49	0.0	-48.49	372.79	10.00	-38.49
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC1=C(C)C=CO1	REAL300004713833	1	49	0.0	-47.48	370.41	10.54	-36.94
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC1=CC=CC(OC)=C1Cl	REAL300004713834	0	53	0.0	-52.34	416.39	10.93	-41.41
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC1=CC=CC(OC)=C1Cl	REAL300004713834	1	53	0.0	-52.98	411.99	11.52	-41.46
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=NN2C=CC=NC2=N1	REAL300004713835	0	47	0.0	-71.34	361.52	10.95	-60.39
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=NN2C=CC=NC2=N1	REAL300004713835	1	47	0.0	-60.11	356.62	11.23	-48.88
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=C2C=CSC2=NC=N1	REAL300004713836	0	47	0.0	-57.95	366.69	10.02	-47.93
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=C2C=CSC2=NC=N1	REAL300004713836	1	47	0.0	-49.74	368.12	11.28	-38.46
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC2=C(C=CC3=C2C=CC=C3)O1	REAL300004713837	0	55	0.0	-59.72	419.89	12.73	-46.99
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC2=C(C=CC3=C2C=CC=C3)O1	REAL300004713837	1	55	0.0	-52.75	419.59	13.88	-38.87
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC(S(C)(=O)=O)=C(C)O1	REAL300004713838	0	52	0.0	-63.68	406.66	6.24	-57.44
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC(S(C)(=O)=O)=C(C)O1	REAL300004713838	1	52	0.0	-56.37	407.90	7.45	-48.92
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=COC=C1C	REAL300004713839	0	46	0.0	-53.57	339.00	8.29	-45.28
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=COC=C1C	REAL300004713839	1	46	0.0	-53.12	339.89	8.18	-44.94
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC2=CSC=C2S1	REAL300004713840	0	46	0.0	-56.13	375.45	9.94	-46.19
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC2=CSC=C2S1	REAL300004713840	1	46	0.0	-49.96	368.89	10.80	-39.16
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C(C)CC1=CC=CC=C1C	REAL300004713841	0	58	0.0	-49.24	416.20	13.08	-36.16
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C(C)CC1=CC=CC=C1C	REAL300004713841	1	58	0.0	-53.11	421.93	12.13	-40.98
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=C(C)C=C(C(F)F)O1	REAL300004713842	0	49	0.0	-56.51	380.50	9.77	-46.74
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=C(C)C=C(C(F)F)O1	REAL300004713842	1	49	0.0	-50.87	378.77	10.99	-39.88
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1C2CC3=C(Cl)C=CC=C3C21	REAL300004713843	0	54	0.0	-51.85	413.87	12.94	-38.91
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1C2CC3=C(Cl)C=CC=C3C21	REAL300004713843	1	54	0.0	-48.07	421.62	14.21	-33.86
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=C(C2CC2)C=C1	REAL300004713844	0	53	0.0	-47.22	392.34	11.92	-35.30
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=C(C2CC2)C=C1	REAL300004713844	1	53	0.0	-48.46	388.19	12.72	-35.74
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C(OC)C1CCCC1	REAL300004713845	0	56	0.0	-52.16	390.34	9.61	-42.55
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C(OC)C1CCCC1	REAL300004713845	1	56	0.0	-77.46	394.03	9.73	-67.73
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)[C@@H]1C[C@H]1C1=CC=CC=C1C	REAL300004713846	0	56	0.0	-53.07	417.57	12.44	-40.63
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)[C@@H]1C[C@H]1C1=CC=CC=C1C	REAL300004713846	1	56	0.0	-53.21	416.59	12.53	-40.68
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1CC2=CC=CC=C2CO1	REAL300004713847	0	54	0.0	-55.07	399.60	10.91	-44.16
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1CC2=CC=CC=C2CO1	REAL300004713847	1	54	0.0	-54.52	398.76	10.86	-43.66
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C(OC)C1CCCCC1	REAL300004713848	0	59	0.0	-78.26	414.01	10.35	-67.91
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C(OC)C1CCCCC1	REAL300004713848	1	59	0.0	-47.24	407.10	10.96	-36.28
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C(C)CC1=CC=CO1	REAL300004713849	0	52	0.0	-54.29	386.04	9.96	-44.33
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C(C)CC1=CC=CO1	REAL300004713849	1	52	0.0	-70.01	384.54	9.59	-60.42
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=C2OC(C)CC2=C1	REAL300004713850	0	54	0.0	-56.02	396.89	10.01	-46.01
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=C2OC(C)CC2=C1	REAL300004713850	1	54	0.0	-55.36	396.31	9.96	-45.40
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1CCC1(C)C	REAL300004713851	0	52	0.0	-45.37	373.81	10.45	-34.92
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1CCC1(C)C	REAL300004713851	1	52	0.0	-47.27	362.83	10.87	-36.40
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1CC2(C1)CCCCC2	REAL300004713852	0	59	0.0	-52.37	408.51	11.37	-41.00
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1CC2(C1)CCCCC2	REAL300004713852	1	59	0.0	-51.99	413.99	11.72	-40.27
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC(Cl)=CC2=CC=CC=C21	REAL300004713853	0	52	0.0	-56.36	407.43	12.27	-44.09
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC(Cl)=CC2=CC=CC=C21	REAL300004713853	1	52	0.0	-49.62	403.92	13.43	-36.19
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC(COC)=CS1	REAL300004713854	0	50	0.0	-51.99	392.54	8.21	-43.78
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC(COC)=CS1	REAL300004713854	1	50	0.0	-47.17	385.81	9.06	-38.11
CC[C@@H]1CCO[C@@H]1C(=O)N(CCC(=O)[O-])CC1CCC[N@@H+]1CC	REAL300004713855	0	53	0.0	-80.94	375.20	9.30	-71.64
CC[C@@H]1CCO[C@@H]1C(=O)N(CCC(=O)[O-])CC1CCC[N@H+]1CC	REAL300004713855	1	53	0.0	-45.70	378.58	9.79	-35.91
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC(C)C1CCCO1	REAL300004713856	0	56	0.0	-46.39	403.58	9.97	-36.42
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC(C)C1CCCO1	REAL300004713856	1	56	0.0	-48.03	396.06	10.27	-37.76
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC1=COC2=CC=C(C)C=C12	REAL300004713857	0	55	0.0	-49.11	421.26	12.26	-36.85
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC1=COC2=CC=C(C)C=C12	REAL300004713857	1	55	0.0	-51.12	419.30	12.83	-38.29
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C(OC)C1=CC=C(F)C=C1	REAL300004713858	0	53	0.0	-53.68	396.82	10.15	-43.53
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C(OC)C1=CC=C(F)C=C1	REAL300004713858	1	53	0.0	-52.49	396.75	10.16	-42.33
CCCC(C(=O)N(CCC(=O)[O-])CC1CCC[N@@H+]1CC)C1=CC=CC(Cl)=C1	REAL300004713859	0	58	0.0	-73.37	441.44	12.75	-60.62
CCCC(C(=O)N(CCC(=O)[O-])CC1CCC[N@H+]1CC)C1=CC=CC(Cl)=C1	REAL300004713859	1	58	0.0	-83.64	434.51	12.33	-71.31
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1CC2=C(Cl)C=CC=C21	REAL300004713860	0	50	0.0	-45.44	392.03	12.16	-33.28
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1CC2=C(Cl)C=CC=C21	REAL300004713860	1	50	0.0	-52.26	388.33	11.39	-40.87
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=C(C2=CSN=N2)C=C1	REAL300004713861	0	51	0.0	-54.06	396.31	9.47	-44.59
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=C(C2=CSN=N2)C=C1	REAL300004713861	1	51	0.0	-49.00	395.16	10.57	-38.43
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC(C)C1=CC=CO1	REAL300004713862	0	52	0.0	-47.81	392.18	10.65	-37.16
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC(C)C1=CC=CO1	REAL300004713862	1	52	0.0	-49.26	389.89	11.18	-38.08
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1CCC2=CC=CC=C2CC1	REAL300004713863	0	59	0.0	-45.69	424.98	13.25	-32.44
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1CCC2=CC=CC=C2CC1	REAL300004713863	1	59	0.0	-47.92	414.36	13.48	-34.44
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC(C1CCC1)C1CCC1	REAL300004713864	0	62	0.0	-44.48	437.67	13.34	-31.14
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC(C1CCC1)C1CCC1	REAL300004713864	1	62	0.0	-44.79	434.83	13.70	-31.09
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C(C)OCC1=CC=C(C)C=C1	REAL300004713865	0	59	0.0	-55.40	448.73	12.65	-42.75
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C(C)OCC1=CC=C(C)C=C1	REAL300004713865	1	59	0.0	-48.65	440.96	13.20	-35.45
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=C(OC2CC2(F)F)C=C1	REAL300004713866	0	54	0.0	-50.09	426.80	11.35	-38.74
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=C(OC2CC2(F)F)C=C1	REAL300004713866	1	54	0.0	-52.70	412.74	11.78	-40.92
CCCC(OCC)C(=O)N(CCC(=O)[O-])CC1CCC[N@@H+]1CC	REAL300004713867	0	55	0.0	-52.92	393.77	9.68	-43.24
CCCC(OCC)C(=O)N(CCC(=O)[O-])CC1CCC[N@H+]1CC	REAL300004713867	1	55	0.0	-76.73	398.64	9.67	-67.06
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1CC(OC)C1	REAL300004713868	0	50	0.0	-53.66	365.68	7.62	-46.04
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1CC(OC)C1	REAL300004713868	1	50	0.0	-54.75	368.72	7.70	-47.05
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1C2CC3=CC=CC=C3C21	REAL300004713869	0	54	0.0	-53.55	397.62	12.43	-41.12
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1C2CC3=CC=CC=C3C21	REAL300004713869	1	54	0.0	-46.90	397.82	13.46	-33.44
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1COC2=CC(F)=CC=C2C1	REAL300004713870	0	54	0.0	-49.58	412.23	10.98	-38.60
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1COC2=CC(F)=CC=C2C1	REAL300004713870	1	54	0.0	-52.59	391.12	11.08	-41.51
CCOC(C(=O)N(CCC(=O)[O-])CC1CCC[N@@H+]1CC)C1CC1	REAL300004713871	0	53	0.0	-63.80	391.06	10.53	-53.27
CCOC(C(=O)N(CCC(=O)[O-])CC1CCC[N@H+]1CC)C1CC1	REAL300004713871	1	53	0.0	-48.67	383.57	10.70	-37.97
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=C(C)OC(S(C)(=O)=O)=C1	REAL300004713872	0	52	0.0	-67.32	401.63	5.84	-61.48
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=C(C)OC(S(C)(=O)=O)=C1	REAL300004713872	1	52	0.0	-63.95	412.80	7.39	-56.56
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C(C)OCC1=CC=CC=C1C	REAL300004713873	0	59	0.0	-79.85	431.73	11.83	-68.02
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C(C)OCC1=CC=CC=C1C	REAL300004713873	1	59	0.0	-47.78	428.33	13.04	-34.74
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)[C@@H]1C[C@H]1OC(C)(C)C	REAL300004713874	0	56	0.0	-53.95	413.03	9.43	-44.52
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)[C@@H]1C[C@H]1OC(C)(C)C	REAL300004713874	1	56	0.0	-54.92	411.76	9.33	-45.59
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CSC(C(F)(F)F)=C1	REAL300004713875	0	46	0.0	-50.06	371.19	9.56	-40.50
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CSC(C(F)(F)F)=C1	REAL300004713875	1	46	0.0	-49.74	371.12	9.59	-40.15
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)[C@@H]1CC[C@@H](C2=CC=CC=C2)C1	REAL300004713876	0	59	0.0	-46.20	428.49	13.32	-32.88
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)[C@@H]1CC[C@@H](C2=CC=CC=C2)C1	REAL300004713876	1	59	0.0	-51.20	423.12	12.70	-38.50
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CN(CCCOC)N=C1	REAL300004713877	0	56	0.0	-61.88	417.83	7.65	-54.23
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CN(CCCOC)N=C1	REAL300004713877	1	56	0.0	-60.91	419.17	7.75	-53.16
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CN(C2CC2)N=C1	REAL300004713878	0	50	0.0	-52.74	378.91	9.39	-43.35
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CN(C2CC2)N=C1	REAL300004713878	1	50	0.0	-58.55	372.10	8.57	-49.98
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=NN(C2CCOCC2)C(C)=C1	REAL300004713879	0	60	0.0	-61.43	448.48	9.94	-51.49
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=NN(C2CCOCC2)C(C)=C1	REAL300004713879	1	60	0.0	-62.10	441.65	9.58	-52.52
CCOC1=CC=CC(C=CC(=O)N(CCC(=O)[O-])CC2CCC[N@@H+]2CC)=C1	REAL300004713880	0	57	0.0	-52.68	432.90	11.59	-41.09
CCOC1=CC=CC(C=CC(=O)N(CCC(=O)[O-])CC2CCC[N@H+]2CC)=C1	REAL300004713880	1	57	0.0	-53.35	432.55	11.29	-42.06
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C=CC1=CC=C(OC)C=C1	REAL300004713881	0	54	0.0	-51.87	411.16	10.73	-41.14
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C=CC1=CC=C(OC)C=C1	REAL300004713881	1	54	0.0	-53.34	410.98	10.68	-42.66
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=C2CCCCN2C=C1	REAL300004713882	0	54	0.0	-54.93	385.19	10.78	-44.15
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=C2CCCCN2C=C1	REAL300004713882	1	54	0.0	-48.53	395.50	12.12	-36.41
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1CCC2C(C1)C2(F)F	REAL300004713883	0	53	0.0	-54.29	387.89	11.19	-43.10
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1CCC2C(C1)C2(F)F	REAL300004713883	1	53	0.0	-52.52	380.26	10.48	-42.04
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CN(C2CC2)N=N1	REAL300004713884	0	49	0.0	-64.04	372.43	8.23	-55.81
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CN(C2CC2)N=N1	REAL300004713884	1	49	0.0	-56.75	373.52	9.31	-47.44
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)[C@H]1CCCN(S(C)(=O)=O)C1	REAL300004713885	0	57	0.0	-52.11	428.91	6.92	-45.19
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)[C@H]1CCCN(S(C)(=O)=O)C1	REAL300004713885	1	57	0.0	-57.57	424.22	6.34	-51.23
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)COCC(F)F	REAL300004713886	0	46	0.0	-48.76	361.12	8.91	-39.85
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)COCC(F)F	REAL300004713886	1	46	0.0	-55.43	357.49	8.18	-47.25
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=NOC2=C1COCC2	REAL300004713887	0	50	0.0	-60.51	373.40	7.78	-52.73
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=NOC2=C1COCC2	REAL300004713887	1	50	0.0	-60.41	374.67	7.91	-52.50
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C=CC1=CC=C(S(C)(=O)=O)O1	REAL300004713888	0	53	0.0	-66.08	426.76	6.86	-59.22
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C=CC1=CC=C(S(C)(=O)=O)O1	REAL300004713888	1	53	0.0	-65.78	427.39	7.17	-58.61
CCCC1CCCC1C(=O)N(CCC(=O)[O-])CC1CCC[N@@H+]1CC	REAL300004713889	0	58	0.0	-49.73	406.58	11.27	-38.46
CCCC1CCCC1C(=O)N(CCC(=O)[O-])CC1CCC[N@H+]1CC	REAL300004713889	1	58	0.0	-52.72	400.68	11.13	-41.59
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=C(Cl)SC=C1	REAL300004713890	0	43	0.0	-49.47	352.26	9.33	-40.14
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=C(Cl)SC=C1	REAL300004713890	1	43	0.0	-40.54	336.30	9.24	-31.30
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=NC=CN=C1C	REAL300004713891	0	47	0.0	-56.83	368.59	7.11	-49.72
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=NC=CN=C1C	REAL300004713891	1	47	0.0	-50.12	361.37	7.86	-42.26
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=C(C)C=C(SC)O1	REAL300004713892	0	50	0.0	-51.65	382.42	9.77	-41.88
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=C(C)C=C(SC)O1	REAL300004713892	1	50	0.0	-50.73	381.07	9.83	-40.90
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=C2C=CSC2=CN=C1	REAL300004713893	0	48	0.0	-56.67	375.74	9.18	-47.49
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=C2C=CSC2=CN=C1	REAL300004713893	1	48	0.0	-51.54	377.99	10.29	-41.25
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC1=CSC=N1	REAL300004713894	0	45	0.0	-46.79	356.84	8.33	-38.46
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC1=CSC=N1	REAL300004713894	1	45	0.0	-45.93	352.34	9.06	-36.87
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC1=CC(C)=CC(C)=C1	REAL300004713895	0	55	0.0	-52.90	405.94	11.47	-41.43
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC1=CC(C)=CC(C)=C1	REAL300004713895	1	55	0.0	-48.63	413.87	13.00	-35.63
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1C2CCCCCCC21	REAL300004713896	0	59	0.0	-51.37	400.61	11.74	-39.63
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1C2CCCCCCC21	REAL300004713896	1	59	0.0	-42.60	398.09	12.31	-30.29
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC2=NN=NN2C=C1	REAL300004713897	0	47	0.0	-54.83	356.94	7.52	-47.31
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC2=NN=NN2C=C1	REAL300004713897	1	47	0.0	-62.66	368.30	7.98	-54.68
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1CCC(C2CC2)CC1	REAL300004713898	0	59	0.0	-60.23	415.13	12.55	-47.68
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1CCC(C2CC2)CC1	REAL300004713898	1	59	0.0	-47.62	413.06	12.96	-34.66
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=C2SC=CC2=NC=N1	REAL300004713899	0	47	0.0	-58.02	368.57	10.19	-47.83
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=C2SC=CC2=NC=N1	REAL300004713899	1	47	0.0	-50.67	369.24	11.38	-39.29
CCCCCCCCC(C)C(=O)N(CCC(=O)[O-])CC1CCC[N@@H+]1CC	REAL300004713900	0	66	0.0	-46.80	473.74	14.41	-32.39
CCCCCCCCC(C)C(=O)N(CCC(=O)[O-])CC1CCC[N@H+]1CC	REAL300004713900	1	66	0.0	-47.65	476.33	14.15	-33.50
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=C(Cl)C=NN1C	REAL300004713901	0	46	0.0	-57.49	377.18	8.47	-49.02
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=C(Cl)C=NN1C	REAL300004713901	1	46	0.0	-49.22	347.04	7.98	-41.24
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C(COC)OC	REAL300004713902	0	50	0.0	-71.87	372.70	7.05	-64.82
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C(COC)OC	REAL300004713902	1	50	0.0	-49.99	360.50	7.74	-42.25
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C=CC1=CC=CS1	REAL300004713903	0	47	0.0	-53.59	371.05	10.26	-43.33
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C=CC1=CC=CS1	REAL300004713903	1	47	0.0	-47.05	371.12	11.47	-35.58
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1CCCC2(CC2)C1	REAL300004713904	0	56	0.0	-48.07	405.19	11.84	-36.23
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1CCCC2(CC2)C1	REAL300004713904	1	56	0.0	-45.98	394.60	12.26	-33.72
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC[C@@H]1CC[C@H](C(F)(F)F)O1	REAL300004713905	0	56	0.0	-53.67	427.24	9.76	-43.91
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC[C@@H]1CC[C@H](C(F)(F)F)O1	REAL300004713905	1	56	0.0	-55.85	422.65	9.68	-46.17
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=CC(OC)=C1C	REAL300004713906	0	53	0.0	-52.25	388.95	10.44	-41.81
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=CC(OC)=C1C	REAL300004713906	1	53	0.0	-47.47	384.77	9.72	-37.75
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1CC2(CC2)C1	REAL300004713907	0	50	0.0	-46.07	370.57	10.85	-35.22
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1CC2(CC2)C1	REAL300004713907	1	50	0.0	-51.89	366.18	10.21	-41.68
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CCC1=CN(C)N=N1	REAL300004713908	0	51	0.0	-60.57	389.17	7.94	-52.63
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CCC1=CN(C)N=N1	REAL300004713908	1	51	0.0	-59.78	388.22	9.08	-50.70
CCOCCOCCCC(=O)N(CCC(=O)[O-])CC1CCC[N@@H+]1CC	REAL300004713909	0	59	0.0	-49.04	442.49	9.85	-39.19
CCOCCOCCCC(=O)N(CCC(=O)[O-])CC1CCC[N@H+]1CC	REAL300004713909	1	59	0.0	-49.10	445.86	9.22	-39.88
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1CCCC1CC1=CC=CC=C1	REAL300004713910	0	62	0.0	-82.41	445.33	13.28	-69.13
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1CCCC1CC1=CC=CC=C1	REAL300004713910	1	62	0.0	-50.91	444.17	13.44	-37.47
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C(OC)C1=CC=CC(OC)=C1	REAL300004713911	0	57	0.0	-58.46	415.30	9.07	-49.39
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C(OC)C1=CC=CC(OC)=C1	REAL300004713911	1	57	0.0	-57.39	427.49	9.61	-47.78
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CCCOCCOCCOC	REAL300004713912	0	63	0.0	-49.01	479.66	8.72	-40.29
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CCCOCCOCCOC	REAL300004713912	1	63	0.0	-51.25	476.11	9.21	-42.04
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC1(N2C=NN=N2)CCOCC1	REAL300004713913	0	58	0.0	-62.01	414.27	7.60	-54.41
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC1(N2C=NN=N2)CCOCC1	REAL300004713913	1	58	0.0	-56.91	419.47	8.69	-48.22
CCCN1N=CC=C1C(=O)N(CCC(=O)[O-])CC1CCC[N@@H+]1CC	REAL300004713914	0	52	0.0	-49.68	378.88	9.94	-39.74
CCCN1N=CC=C1C(=O)N(CCC(=O)[O-])CC1CCC[N@H+]1CC	REAL300004713914	1	52	0.0	-54.06	388.72	9.18	-44.88
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=C(NC2=CC=CN=C2)C=C1	REAL300004713915	0	57	0.0	-45.85	426.16	10.46	-35.39
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=C(NC2=CC=CN=C2)C=C1	REAL300004713915	1	57	0.0	-57.92	432.22	10.14	-47.78
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C=CC1=CC=C(C(C)(C)C)C=C1	REAL300004713916	0	62	0.0	-53.48	457.37	13.39	-40.09
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C=CC1=CC=C(C(C)(C)C)C=C1	REAL300004713916	1	62	0.0	-52.98	457.66	13.69	-39.29
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)[C@H]1C[C@H]2C[C@H]2C1	REAL300004713917	0	50	0.0	-50.94	367.25	10.43	-40.51
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)[C@H]1C[C@H]2C[C@H]2C1	REAL300004713917	1	50	0.0	-47.79	359.94	11.24	-36.55
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1CCC2(CC2)CC1	REAL300004713918	0	56	0.0	-45.62	403.78	11.96	-33.66
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1CCC2(CC2)CC1	REAL300004713918	1	56	0.0	-47.74	393.80	12.18	-35.56
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1CCC2=CC(F)=CC=C21	REAL300004713919	0	53	0.0	-51.30	400.99	11.74	-39.56
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1CCC2=CC(F)=CC=C21	REAL300004713919	1	53	0.0	-72.81	387.10	11.23	-61.58
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)[C@@H]1C[C@H]1C1=CC=C(C)C(C)=C1	REAL300004713920	0	59	0.0	-53.24	437.76	13.10	-40.14
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)[C@@H]1C[C@H]1C1=CC=C(C)C(C)=C1	REAL300004713920	1	59	0.0	-47.19	437.37	14.38	-32.81
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)COCC1=CC=CC=C1C	REAL300004713921	0	56	0.0	-48.06	423.98	12.26	-35.80
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)COCC1=CC=CC=C1C	REAL300004713921	1	56	0.0	-47.29	420.64	12.80	-34.49
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)COCC1=CC=CC(C)=C1	REAL300004713922	0	56	0.0	-48.88	431.46	12.26	-36.62
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)COCC1=CC=CC(C)=C1	REAL300004713922	1	56	0.0	-54.02	425.80	11.59	-42.43
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)COCC1=CC=C(C)C=C1	REAL300004713923	0	56	0.0	-48.76	429.24	12.25	-36.51
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)COCC1=CC=C(C)C=C1	REAL300004713923	1	56	0.0	-54.03	425.80	11.60	-42.43
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=CC(C(C)C)=C1	REAL300004713924	0	55	0.0	-54.69	403.93	11.49	-43.20
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=CC(C(C)C)=C1	REAL300004713924	1	55	0.0	-51.67	399.67	11.26	-40.41
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=CC(CN2C=CN=N2)=C1	REAL300004713925	0	55	0.0	-61.83	417.65	9.81	-52.02
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=CC(CN2C=CN=N2)=C1	REAL300004713925	1	55	0.0	-61.57	417.13	9.77	-51.80
CCN1N=CC(Cl)=C1C(=O)N(CCC(=O)[O-])CC1CCC[N@@H+]1CC	REAL300004713926	0	49	0.0	-48.78	383.61	9.69	-39.09
CCN1N=CC(Cl)=C1C(=O)N(CCC(=O)[O-])CC1CCC[N@H+]1CC	REAL300004713926	1	49	0.0	-57.75	391.59	8.94	-48.81
CCCCC(C(=O)N(CCC(=O)[O-])CC1CCC[N@@H+]1CC)C(C)C	REAL300004713927	0	60	0.0	-74.79	421.23	11.23	-63.56
CCCCC(C(=O)N(CCC(=O)[O-])CC1CCC[N@H+]1CC)C(C)C	REAL300004713927	1	60	0.0	-77.12	415.76	10.98	-66.14
CCOCCN1C=C(C(=O)N(CCC(=O)[O-])CC2CCC[N@@H+]2CC)C=N1	REAL300004713928	0	56	0.0	-57.66	419.53	7.93	-49.73
CCOCCN1C=C(C(=O)N(CCC(=O)[O-])CC2CCC[N@H+]2CC)C=N1	REAL300004713928	1	56	0.0	-58.10	418.18	7.84	-50.26
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=NN1CCC1=CC=CC=C1	REAL300004713929	0	59	0.0	-54.96	448.63	12.20	-42.76
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=NN1CCC1=CC=CC=C1	REAL300004713929	1	59	0.0	-49.55	438.81	12.97	-36.58
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C=C(C)C1=CC=CS1	REAL300004713930	0	50	0.0	-53.45	384.67	10.88	-42.57
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C=C(C)C1=CC=CS1	REAL300004713930	1	50	0.0	-52.40	390.07	11.23	-41.17
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=C(OC)C=C1O	REAL300004713931	0	51	0.0	-53.41	372.11	6.73	-46.68
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=C(OC)C=C1O	REAL300004713931	1	51	0.0	-53.43	379.05	6.97	-46.46
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CCCCC1=CC=C(Cl)C=C1	REAL300004713932	0	58	0.0	-47.24	454.48	14.06	-33.18
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CCCCC1=CC=C(Cl)C=C1	REAL300004713932	1	58	0.0	-48.33	451.12	14.69	-33.64
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C(OC)C1CC1	REAL300004713933	0	50	0.0	-52.68	366.34	9.01	-43.67
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C(OC)C1CC1	REAL300004713933	1	50	0.0	-46.68	358.42	9.71	-36.97
CCC1CCC(C(=O)N(CCC(=O)[O-])CC2CCC[N@@H+]2CC)O1	REAL300004713934	0	53	0.0	-51.63	378.99	9.35	-42.28
CCC1CCC(C(=O)N(CCC(=O)[O-])CC2CCC[N@H+]2CC)O1	REAL300004713934	1	53	0.0	-44.96	386.48	10.10	-34.86
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1CCCOC1C	REAL300004713935	0	53	0.0	-46.31	377.19	8.71	-37.60
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1CCCOC1C	REAL300004713935	1	53	0.0	-50.53	364.14	8.98	-41.55
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC1CCCC(OC)C1	REAL300004713936	0	59	0.0	-47.73	418.62	11.12	-36.61
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC1CCCC(OC)C1	REAL300004713936	1	59	0.0	-51.64	421.12	10.10	-41.54
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC1CC(F)(F)C1	REAL300004713937	0	49	0.0	-47.22	374.42	10.42	-36.80
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC1CC(F)(F)C1	REAL300004713937	1	49	0.0	-47.97	371.07	11.04	-36.93
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC2=CC=CC(C)=C2S1	REAL300004713938	0	52	0.0	-48.85	393.58	12.14	-36.71
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC2=CC=CC(C)=C2S1	REAL300004713938	1	52	0.0	-49.29	396.13	12.42	-36.87
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1COC(C)C1	REAL300004713939	0	50	0.0	-44.51	357.52	7.95	-36.56
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1COC(C)C1	REAL300004713939	1	50	0.0	-45.28	356.11	8.64	-36.64
CCC(C)C(OC)C(=O)N(CCC(=O)[O-])CC1CCC[N@@H+]1CC	REAL300004713940	0	55	0.0	-52.04	392.91	9.41	-42.63
CCC(C)C(OC)C(=O)N(CCC(=O)[O-])CC1CCC[N@H+]1CC	REAL300004713940	1	55	0.0	-52.27	384.93	9.23	-43.04
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1CCC(OCCOC)CC1	REAL300004713941	0	63	0.0	-48.24	456.67	9.63	-38.61
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1CCC(OCCOC)CC1	REAL300004713941	1	63	0.0	-52.11	448.92	8.94	-43.17
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC1=CC=CC(C2CC2)=C1	REAL300004713942	0	56	0.0	-47.87	422.58	13.25	-34.62
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC1=CC=CC(C2CC2)=C1	REAL300004713942	1	56	0.0	-48.13	416.76	13.80	-34.33
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=COC2=CC(C)=C(C)C=C12	REAL300004713943	0	55	0.0	-54.04	410.46	12.26	-41.78
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=COC2=CC(C)=C(C)C=C12	REAL300004713943	1	55	0.0	-48.26	413.95	11.98	-36.28
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C(OC)C1CCC1	REAL300004713944	0	53	0.0	-81.02	372.37	8.56	-72.46
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C(OC)C1CCC1	REAL300004713944	1	53	0.0	-47.00	368.07	10.22	-36.78
CCOC1CC(C(=O)N(CCC(=O)[O-])CC2CCC[N@@H+]2CC)C1	REAL300004713945	0	53	0.0	-54.82	390.57	8.66	-46.16
CCOC1CC(C(=O)N(CCC(=O)[O-])CC2CCC[N@H+]2CC)C1	REAL300004713945	1	53	0.0	-53.81	387.66	8.59	-45.22
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)[C@@H]1C[C@H]2CC[C@@H]1O2	REAL300004713946	0	51	0.0	-51.88	366.00	7.97	-43.91
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)[C@@H]1C[C@H]2CC[C@@H]1O2	REAL300004713946	1	51	0.0	-42.38	358.47	8.23	-34.15
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CN2CCC(C)CC2=N1	REAL300004713947	0	56	0.0	-51.91	409.38	12.34	-39.57
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CN2CCC(C)CC2=N1	REAL300004713947	1	56	0.0	-53.71	410.11	12.66	-41.05
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)[C@@H]1C[C@H]1C1CCOCC1	REAL300004713948	0	57	0.0	-44.08	407.21	10.11	-33.97
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)[C@@H]1C[C@H]1C1CCOCC1	REAL300004713948	1	57	0.0	-50.26	416.90	10.18	-40.08
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)[C@@H]1CC[C@H](CC2=CC=CC=C2)O1	REAL300004713949	0	60	0.0	-50.95	446.41	13.05	-37.90
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)[C@@H]1CC[C@H](CC2=CC=CC=C2)O1	REAL300004713949	1	60	0.0	-46.32	441.74	13.52	-32.80
CCC(CC(=O)N(CCC(=O)[O-])CC1CCC[N@@H+]1CC)C(C)(C)C	REAL300004713950	0	60	0.0	-44.69	408.68	11.94	-32.75
CCC(CC(=O)N(CCC(=O)[O-])CC1CCC[N@H+]1CC)C(C)(C)C	REAL300004713950	1	60	0.0	-45.22	410.91	11.37	-33.85
CCC1=CC=C(F)C=C1C(=O)N(CCC(=O)[O-])CC1CCC[N@H+]1CC	REAL300004713951	0	52	0.0	-55.21	387.98	10.86	-44.35
CCC1=CC=C(F)C=C1C(=O)N(CCC(=O)[O-])CC1CCC[N@@H+]1CC	REAL300004713951	1	52	0.0	-48.82	383.98	11.99	-36.83
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=C(COC)SC=C1	REAL300004713952	0	50	0.0	-52.03	388.81	8.57	-43.46
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=C(COC)SC=C1	REAL300004713952	1	50	0.0	-59.92	391.41	9.46	-50.46
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=C2C=CN(C)C2=C1	REAL300004713953	0	53	0.0	-54.79	387.60	10.87	-43.92
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=C2C=CN(C)C2=C1	REAL300004713953	1	53	0.0	-56.94	393.12	11.08	-45.86
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC(C)=NC(NC)=N1	REAL300004713954	0	52	0.0	-54.34	398.91	10.46	-43.88
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC(C)=NC(NC)=N1	REAL300004713954	1	52	0.0	-47.55	393.40	11.14	-36.41
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CN(C)N=N1	REAL300004713955	0	45	0.0	-56.08	342.45	7.51	-48.57
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CN(C)N=N1	REAL300004713955	1	45	0.0	-55.55	336.77	6.97	-48.58
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CN(CC2=CC=CC=N2)N=N1	REAL300004713956	0	54	0.0	-68.04	420.04	8.63	-59.41
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CN(CC2=CC=CC=N2)N=N1	REAL300004713956	1	54	0.0	-58.08	412.90	9.03	-49.05
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC2=C(C=C1OC)OCO2	REAL300004713957	0	53	0.0	-57.49	400.76	8.82	-48.67
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC2=C(C=C1OC)OCO2	REAL300004713957	1	53	0.0	-51.93	388.69	9.59	-42.34
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C=CC1=CC=C(Cl)S1	REAL300004713958	0	47	0.0	-54.04	383.49	10.76	-43.28
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C=CC1=CC=C(Cl)S1	REAL300004713958	1	47	0.0	-53.14	388.74	11.08	-42.06
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=NN(C2CCOCC2)C=C1	REAL300004713959	0	57	0.0	-56.88	419.81	9.01	-47.87
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=NN(C2CCOCC2)C=C1	REAL300004713959	1	57	0.0	-46.85	413.92	9.28	-37.57
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=C(C)OC(C2=CC=CC=C2)=C1	REAL300004713960	0	56	0.0	-56.63	417.67	11.99	-44.64
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=C(C)OC(C2=CC=CC=C2)=C1	REAL300004713960	1	56	0.0	-50.73	428.92	13.53	-37.20
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC1CCC(F)(F)CC1	REAL300004713961	0	55	0.0	-48.69	404.49	11.71	-36.98
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC1CCC(F)(F)CC1	REAL300004713961	1	55	0.0	-49.98	400.95	12.20	-37.78
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CN1C=C(C)C(C(F)(F)F)=N1	REAL300004713962	0	52	0.0	-54.46	413.74	9.79	-44.67
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CN1C=C(C)C(C(F)(F)F)=N1	REAL300004713962	1	52	0.0	-54.74	411.06	10.62	-44.12
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)[C@@H]1C[C@H]1C1=CC=CC(C)=C1	REAL300004713963	0	56	0.0	-53.10	422.58	12.86	-40.24
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)[C@@H]1C[C@H]1C1=CC=CC(C)=C1	REAL300004713963	1	56	0.0	-53.51	419.17	12.62	-40.89
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=C(C(F)F)N=CO1	REAL300004713964	0	45	0.0	-53.90	358.67	5.95	-47.95
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=C(C(F)F)N=CO1	REAL300004713964	1	45	0.0	-51.05	349.91	6.74	-44.31
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=C(C(F)F)O1	REAL300004713965	0	46	0.0	-53.31	369.33	9.48	-43.83
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=C(C(F)F)O1	REAL300004713965	1	46	0.0	-53.55	361.00	10.31	-43.24
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC2=C(C)C=CC(F)=C2N1	REAL300004713966	0	53	0.0	-60.12	398.24	10.95	-49.17
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC2=C(C)C=CC(F)=C2N1	REAL300004713966	1	53	0.0	-59.76	399.76	11.05	-48.71
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=C(C)N=C(C2CCOC2)S1	REAL300004713967	0	56	0.0	-52.81	419.86	7.82	-44.99
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=C(C)N=C(C2CCOC2)S1	REAL300004713967	1	56	0.0	-46.16	420.56	8.96	-37.20
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC1=CC(Cl)=CC(Cl)=C1	REAL300004713968	0	49	0.0	-46.93	406.83	12.17	-34.76
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC1=CC(Cl)=CC(Cl)=C1	REAL300004713968	1	49	0.0	-47.84	404.52	12.69	-35.15
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CN2C=C(C)C=CC2=N1	REAL300004713969	0	52	0.0	-53.02	393.22	12.69	-40.33
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CN2C=C(C)C=CC2=N1	REAL300004713969	1	52	0.0	-55.21	393.66	13.03	-42.18
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=NN1CC1CCC1	REAL300004713970	0	56	0.0	-56.39	399.93	9.92	-46.47
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=NN1CC1CCC1	REAL300004713970	1	56	0.0	-48.14	404.67	11.26	-36.88
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC2=CC=C(OC)C=C2S1	REAL300004713971	0	53	0.0	-52.09	402.68	10.80	-41.29
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC2=CC=C(OC)C=C2S1	REAL300004713971	1	53	0.0	-52.09	406.95	11.00	-41.09
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C=CC1=CC=C(F)C2=CC=CC=C12	REAL300004713972	0	56	0.0	-54.62	429.43	13.39	-41.23
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C=CC1=CC=C(F)C2=CC=CC=C12	REAL300004713972	1	56	0.0	-48.76	429.72	14.56	-34.20
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=C(C)C=C(C)S1	REAL300004713973	0	49	0.0	-69.95	360.18	9.51	-60.44
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=C(C)C=C(C)S1	REAL300004713973	1	49	0.0	-53.10	366.23	9.67	-43.43
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C(C)=CC1CCC(C)CC1	REAL300004713974	0	62	0.0	-52.40	428.19	12.15	-40.25
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C(C)=CC1CCC(C)CC1	REAL300004713974	1	62	0.0	-47.22	445.80	13.77	-33.45
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=NN(C)C2=CC=CC=C21	REAL300004713975	0	52	0.0	-57.27	401.91	10.65	-46.62
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=NN(C)C2=CC=CC=C21	REAL300004713975	1	52	0.0	-51.05	395.37	11.35	-39.70
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1C(C)OC(C)C1C	REAL300004713976	0	56	0.0	-48.23	392.54	9.02	-39.21
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1C(C)OC(C)C1C	REAL300004713976	1	56	0.0	-47.61	391.62	9.55	-38.06
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1CCC1C1=CC=C(F)C=C1	REAL300004713977	0	56	0.0	-42.72	409.89	12.57	-30.15
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1CCC1C1=CC=C(F)C=C1	REAL300004713977	1	56	0.0	-49.56	405.15	13.08	-36.48
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=COC(C(F)F)=C1	REAL300004713978	0	46	0.0	-52.16	354.78	8.51	-43.65
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=COC(C(F)F)=C1	REAL300004713978	1	46	0.0	-45.62	356.38	9.83	-35.79
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1CC(C2CC2)C1	REAL300004713979	0	53	0.0	-76.02	384.83	10.85	-65.17
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1CC(C2CC2)C1	REAL300004713979	1	53	0.0	-49.77	382.35	10.85	-38.92
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CCCCCCSC	REAL300004713980	0	58	0.0	-46.93	444.08	12.53	-34.40
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CCCCCCSC	REAL300004713980	1	58	0.0	-47.83	440.70	13.16	-34.67
CCC1=C(CC(=O)N(CCC(=O)[O-])CC2CCC[N@H+]2CC)C2=CC=CC=C2O1	REAL300004713981	0	58	0.0	-49.94	443.12	13.08	-36.86
CCC1=C(CC(=O)N(CCC(=O)[O-])CC2CCC[N@@H+]2CC)C2=CC=CC=C2O1	REAL300004713981	1	58	0.0	-69.20	430.17	13.47	-55.73
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=C(C)N(C2=CN=CC=N2)C(C)=C1	REAL300004713982	0	58	0.0	-53.48	438.40	11.58	-41.90
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=C(C)N(C2=CN=CC=N2)C(C)=C1	REAL300004713982	1	58	0.0	-58.08	429.40	10.35	-47.73
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)[C@@H]1C[C@H]1C1=CSC=C1	REAL300004713983	0	50	0.0	-53.51	389.76	10.94	-42.57
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)[C@@H]1C[C@H]1C1=CSC=C1	REAL300004713983	1	50	0.0	-46.73	389.67	12.13	-34.60
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=C(C)C(C(F)(F)F)=C1	REAL300004713984	0	52	0.0	-53.33	397.81	11.15	-42.18
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=C(C)C(C(F)(F)F)=C1	REAL300004713984	1	52	0.0	-46.70	399.37	12.15	-34.55
CCOC1=CC=CC(CCC(=O)N(CCC(=O)[O-])CC2CCC[N@@H+]2CC)=C1	REAL300004713985	0	59	0.0	-48.43	442.76	12.83	-35.60
CCOC1=CC=CC(CCC(=O)N(CCC(=O)[O-])CC2CCC[N@H+]2CC)=C1	REAL300004713985	1	59	0.0	-47.69	446.30	12.34	-35.35
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1C(C)C1C1CC1	REAL300004713986	0	53	0.0	-51.77	399.33	11.52	-40.25
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1C(C)C1C1CC1	REAL300004713986	1	53	0.0	-47.17	379.73	12.05	-35.12
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1CCCC12CC2	REAL300004713987	0	53	0.0	-42.58	373.19	11.00	-31.58
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1CCCC12CC2	REAL300004713987	1	53	0.0	-48.58	376.68	11.49	-37.09
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC1=CN2C=C(C)SC2=N1	REAL300004713988	0	52	0.0	-58.74	402.14	10.79	-47.95
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC1=CN2C=C(C)SC2=N1	REAL300004713988	1	52	0.0	-48.06	407.76	12.49	-35.57
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC1CC2=CC=CC=C2O1	REAL300004713989	0	54	0.0	-54.91	397.53	10.83	-44.08
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC1CC2=CC=CC=C2O1	REAL300004713989	1	54	0.0	-53.99	403.88	10.71	-43.28
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)[C@@H]1C[C@H]1C1=C(F)C=CC=C1Cl	REAL300004713990	0	53	0.0	-52.31	415.91	12.59	-39.72
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)[C@@H]1C[C@H]1C1=C(F)C=CC=C1Cl	REAL300004713990	1	53	0.0	-54.92	416.12	12.28	-42.64
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C(C)N1C=CC(C(F)(F)F)=N1	REAL300004713991	0	52	0.0	-47.74	404.16	10.21	-37.53
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C(C)N1C=CC(C(F)(F)F)=N1	REAL300004713991	1	52	0.0	-46.88	406.46	10.19	-36.69
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C=CC1=CC(C)=C(C)C=C1C	REAL300004713992	0	59	0.0	-54.20	436.72	12.91	-41.29
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C=CC1=CC(C)=C(C)C=C1C	REAL300004713992	1	59	0.0	-47.46	437.51	14.11	-33.35
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C=CC1=CC=CC=C1C(F)(F)F	REAL300004713993	0	53	0.0	-52.17	414.75	11.89	-40.28
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C=CC1=CC=CC=C1C(F)(F)F	REAL300004713993	1	53	0.0	-51.59	415.10	12.19	-39.40
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C=CC1=CC=C2NC=CC2=C1	REAL300004713994	0	54	0.0	-55.68	412.54	11.11	-44.57
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C=CC1=CC=C2NC=CC2=C1	REAL300004713994	1	54	0.0	-55.21	412.89	11.41	-43.80
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CN(CC2CCCC2)N=C1	REAL300004713995	0	59	0.0	-59.49	428.27	10.49	-49.00
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CN(CC2CCCC2)N=C1	REAL300004713995	1	59	0.0	-58.33	429.16	10.60	-47.73
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CN(CCOC)N=C1	REAL300004713996	0	53	0.0	-58.23	396.32	6.87	-51.36
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CN(CCOC)N=C1	REAL300004713996	1	53	0.0	-57.80	397.67	6.96	-50.84
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C(C)OCC1=CC=CC(C)=C1	REAL300004713997	0	59	0.0	-54.66	443.03	12.40	-42.26
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C(C)OCC1=CC=CC(C)=C1	REAL300004713997	1	59	0.0	-78.59	439.21	11.84	-66.75
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)[C@@H]1[C@@H](C2=CC=CC=C2)C1(C)C	REAL300004713998	0	59	0.0	-54.73	421.55	12.21	-42.52
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)[C@@H]1[C@@H](C2=CC=CC=C2)C1(C)C	REAL300004713998	1	59	0.0	-49.08	427.72	13.96	-35.12
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC(C)=CC(OC)=C1C	REAL300004713999	0	56	0.0	-54.80	424.76	10.62	-44.18
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC(C)=CC(OC)=C1C	REAL300004713999	1	56	0.0	-50.36	414.81	11.29	-39.07
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=C(C)N(CCOC)N=C1	REAL300004714000	0	56	0.0	-52.58	422.80	8.66	-43.92
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=C(C)N(CCOC)N=C1	REAL300004714000	1	56	0.0	-58.27	424.04	7.90	-50.37
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=CN=N1	REAL300004714001	0	44	0.0	-62.91	332.82	7.58	-55.33
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=CN=N1	REAL300004714001	1	44	0.0	-53.64	327.69	7.87	-45.77
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC1(C2=CC=CC=C2)CC1	REAL300004714002	0	56	0.0	-52.61	414.06	12.31	-40.30
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC1(C2=CC=CC=C2)CC1	REAL300004714002	1	56	0.0	-52.28	414.21	12.37	-39.91
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC1=COC2=CC(Cl)=CC=C12	REAL300004714003	0	52	0.0	-50.08	417.91	12.03	-38.05
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC1=COC2=CC(Cl)=CC=C12	REAL300004714003	1	52	0.0	-50.23	414.54	12.67	-37.56
CCC1=C2C=C(C(=O)N(CCC(=O)[O-])CC3CCC[N@H+]3CC)NC2=CC=C1	REAL300004714004	0	56	0.0	-54.00	422.75	12.15	-41.85
CCC1=C2C=C(C(=O)N(CCC(=O)[O-])CC3CCC[N@@H+]3CC)NC2=CC=C1	REAL300004714004	1	56	0.0	-48.04	414.38	12.97	-35.07
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)[C@@H]1OCCO[C@@H]1C(F)(F)F	REAL300004714005	0	51	0.0	-44.68	372.47	8.23	-36.45
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)[C@@H]1OCCO[C@@H]1C(F)(F)F	REAL300004714005	1	51	0.0	-49.63	380.28	8.79	-40.84
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1C2CC3=CC(Cl)=CC=C3C21	REAL300004714006	0	54	0.0	-51.96	414.36	12.95	-39.01
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1C2CC3=CC(Cl)=CC=C3C21	REAL300004714006	1	54	0.0	-46.00	414.56	13.98	-32.02
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1CC(C)OC1C	REAL300004714007	0	53	0.0	-47.82	379.86	8.69	-39.13
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1CC(C)OC1C	REAL300004714007	1	53	0.0	-53.46	377.87	8.17	-45.29
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1CC2CC1C1CC12	REAL300004714008	0	54	0.0	-64.84	382.34	11.44	-53.40
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1CC2CC1C1CC12	REAL300004714008	1	54	0.0	-47.22	375.78	11.90	-35.32
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1CC2=CC=C(Cl)C=C21	REAL300004714009	0	50	0.0	-52.27	391.63	12.16	-40.11
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1CC2=CC=C(Cl)C=C21	REAL300004714009	1	50	0.0	-45.50	381.85	12.40	-33.10
CCN1C=C(C(=O)N(CCC(=O)[O-])CC2CCC[N@@H+]2CC)C(C)=N1	REAL300004714010	0	52	0.0	-53.41	391.60	9.91	-43.50
CCN1C=C(C(=O)N(CCC(=O)[O-])CC2CCC[N@H+]2CC)C(C)=N1	REAL300004714010	1	52	0.0	-50.66	390.01	8.91	-41.75
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=C(C2CCOCC2)C=C1	REAL300004714011	0	60	0.0	-49.25	445.12	11.60	-37.65
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=C(C2CCOCC2)C=C1	REAL300004714011	1	60	0.0	-50.59	432.31	12.00	-38.59
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CCC1=CC=C(C(F)F)C=C1	REAL300004714012	0	55	0.0	-48.61	428.93	12.91	-35.70
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CCC1=CC=C(C(F)F)C=C1	REAL300004714012	1	55	0.0	-49.44	423.58	13.48	-35.96
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CN=CC(C(F)F)=C1	REAL300004714013	0	48	0.0	-60.66	369.11	8.59	-52.07
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CN=CC(C(F)F)=C1	REAL300004714013	1	48	0.0	-54.07	367.81	8.52	-45.55
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CN1C=CC=CC1=O	REAL300004714014	0	49	0.0	-49.65	377.53	9.73	-39.92
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CN1C=CC=CC1=O	REAL300004714014	1	49	0.0	-62.92	371.39	10.25	-52.67
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=C2C=NNC2=CC=C1	REAL300004714015	0	49	0.0	-55.63	369.97	8.25	-47.38
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=C2C=NNC2=CC=C1	REAL300004714015	1	49	0.0	-52.48	364.97	7.91	-44.57
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=CC2=NNC=C21	REAL300004714015	1	49	0.0	-61.21	369.90	8.34	-52.87
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=CC2=NNC=C21	REAL300004714015	1	49	0.0	-56.22	365.26	8.02	-48.20
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CN1CCCCC1=O	REAL300004714016	0	53	0.0	-55.28	393.84	9.57	-45.71
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CN1CCCCC1=O	REAL300004714016	1	53	0.0	-56.23	390.40	8.79	-47.44
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CCN1C=C(Cl)C=N1	REAL300004714017	0	49	0.0	-55.60	390.44	9.16	-46.44
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CCN1C=C(Cl)C=N1	REAL300004714017	1	49	0.0	-53.53	389.49	10.28	-43.25
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=C(C)NC=C1	REAL300004714018	0	47	0.0	-53.57	350.16	8.26	-45.31
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=C(C)NC=C1	REAL300004714018	1	47	0.0	-47.57	353.55	9.43	-38.14
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=NN(C)C(C2CC2)=C1	REAL300004714019	0	53	0.0	-56.23	405.86	10.43	-45.80
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=NN(C)C(C2CC2)=C1	REAL300004714019	1	53	0.0	-46.50	391.77	10.43	-36.07
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=CC2=CC=CN=C21	REAL300004714020	0	51	0.0	-55.50	378.91	9.95	-45.55
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=CC2=CC=CN=C21	REAL300004714020	1	51	0.0	-60.40	388.36	10.24	-50.16
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CCN1C=CC=N1	REAL300004714021	0	49	0.0	-49.96	375.92	9.29	-40.67
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CCN1C=CC=N1	REAL300004714021	1	49	0.0	-54.51	372.38	9.77	-44.74
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC1=CC=CN=C1	REAL300004714022	0	48	0.0	-50.41	368.19	9.37	-41.04
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC1=CC=CN=C1	REAL300004714022	1	48	0.0	-54.14	359.75	8.65	-45.49
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CCC1=CC=NC=C1	REAL300004714023	0	51	0.0	-53.25	388.19	9.85	-43.40
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CCC1=CC=NC=C1	REAL300004714023	1	51	0.0	-50.76	386.26	10.84	-39.92
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=CC2=CN=CC=C21	REAL300004714024	0	51	0.0	-55.99	395.15	10.45	-45.54
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=CC2=CN=CC=C21	REAL300004714024	1	51	0.0	-53.58	382.48	11.01	-42.57
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC1=CN(C)N=C1	REAL300004714025	0	49	0.0	-49.48	376.17	8.95	-40.53
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC1=CN(C)N=C1	REAL300004714025	1	49	0.0	-55.91	367.74	8.23	-47.68
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=NC(N(C)C)=C1	REAL300004714026	0	53	0.0	-54.92	389.10	9.21	-45.71
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=NC(N(C)C)=C1	REAL300004714026	1	53	0.0	-51.25	394.45	10.49	-40.76
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC1=CC=CN=C1	REAL300004714027	0	48	0.0	-50.41	368.19	9.37	-41.04
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC1=CC=CN=C1	REAL300004714027	1	48	0.0	-54.14	359.75	8.65	-45.49
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CN(C)C=N1	REAL300004714028	0	46	0.0	-58.91	346.12	10.09	-48.82
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CN(C)C=N1	REAL300004714028	1	46	0.0	-51.44	348.54	11.07	-40.37
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CN=CN1C	REAL300004714029	0	46	0.0	-54.56	335.57	9.32	-45.24
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CN=CN1C	REAL300004714029	1	46	0.0	-52.90	338.53	9.57	-43.33
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CNC(C)=N1	REAL300004714030	0	46	0.0	-58.30	354.68	8.49	-49.81
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CNC(C)=N1	REAL300004714030	1	46	0.0	-51.67	348.38	9.17	-42.50
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CN=C(C)N1	REAL300004714030	1	46	0.0	-45.66	340.30	8.79	-36.87
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CN=C(C)N1	REAL300004714030	1	46	0.0	-63.54	342.72	8.88	-54.66
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=C2C(=C1)N=CN2C	REAL300004714031	0	52	0.0	-56.33	388.17	10.72	-45.61
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=C2C(=C1)N=CN2C	REAL300004714031	1	52	0.0	-55.81	387.73	10.68	-45.13
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CCC1=CC=NC=N1	REAL300004714032	0	50	0.0	-55.49	389.22	9.74	-45.75
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CCC1=CC=NC=N1	REAL300004714032	1	50	0.0	-53.43	380.57	10.62	-42.81
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)COCC1=CC=NN1C	REAL300004714033	0	53	0.0	-51.17	408.67	9.27	-41.90
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)COCC1=CC=NN1C	REAL300004714033	1	53	0.0	-56.04	405.23	8.60	-47.44
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CCC1=CC=CC=N1	REAL300004714034	0	51	0.0	-54.82	386.58	9.69	-45.13
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CCC1=CC=CC=N1	REAL300004714034	1	51	0.0	-51.82	385.58	10.82	-41.00
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CN1C=CC(C)=CC1=O	REAL300004714035	0	52	0.0	-62.69	398.98	10.40	-52.29
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CN1C=CC(C)=CC1=O	REAL300004714035	1	52	0.0	-46.48	388.26	11.02	-35.46
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC1=CC2=NNC=C2C=C1	REAL300004714036	0	52	0.0	-56.54	399.61	9.87	-46.67
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC1=CC2=NNC=C2C=C1	REAL300004714036	1	52	0.0	-59.98	391.20	9.15	-50.83
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CN(CC(C)C)N=C1	REAL300004714037	0	55	0.0	-58.46	399.49	9.39	-49.07
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CN(CC(C)C)N=C1	REAL300004714037	1	55	0.0	-57.79	400.84	9.48	-48.31
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=NC2=CC=NC=C21	REAL300004714039	0	50	0.0	-60.41	381.32	8.23	-52.18
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=NC2=CC=NC=C21	REAL300004714039	1	50	0.0	-54.89	377.03	9.25	-45.64
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=C(C2CC2)N=CO1	REAL300004714040	0	49	0.0	-54.89	378.70	7.36	-47.53
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=C(C2CC2)N=CO1	REAL300004714040	1	49	0.0	-48.83	369.99	8.27	-40.56
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC(OC)=NS1	REAL300004714041	0	46	0.0	-50.16	356.26	6.16	-44.00
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC(OC)=NS1	REAL300004714041	1	46	0.0	-57.19	357.19	5.23	-51.96
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC1=CSC2=C1C=C(C)S2	REAL300004714042	0	52	0.0	-47.98	419.55	12.41	-35.57
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC1=CSC2=C1C=C(C)S2	REAL300004714042	1	52	0.0	-48.95	419.12	13.02	-35.93
CCOC(C(=O)N(CCC(=O)[O-])CC1CCC[N@@H+]1CC)C1CCOC1	REAL300004714043	0	57	0.0	-48.32	404.84	9.37	-38.95
CCOC(C(=O)N(CCC(=O)[O-])CC1CCC[N@H+]1CC)C1CCOC1	REAL300004714043	1	57	0.0	-53.33	406.71	8.52	-44.81
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C(C)C(C)C(C)(C)C	REAL300004714044	0	60	0.0	-49.88	398.19	10.54	-39.34
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C(C)C(C)C(C)(C)C	REAL300004714044	1	60	0.0	-44.93	388.80	11.17	-33.76
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=C(CC(C)(C)C)C=C1	REAL300004714045	0	61	0.0	-44.29	423.35	12.22	-32.07
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=C(CC(C)(C)C)C=C1	REAL300004714045	1	61	0.0	-47.72	436.15	13.60	-34.12
CCOC1COCCC1CC(=O)N(CCC(=O)[O-])CC1CCC[N@@H+]1CC	REAL300004714046	0	60	0.0	-53.39	432.23	8.85	-44.54
CCOC1COCCC1CC(=O)N(CCC(=O)[O-])CC1CCC[N@H+]1CC	REAL300004714046	1	60	0.0	-56.11	434.87	8.83	-47.28
CCC1CCCCC1C(=O)N(CCC(=O)[O-])CC1CCC[N@@H+]1CC	REAL300004714047	0	58	0.0	-47.68	393.78	11.88	-35.80
CCC1CCCCC1C(=O)N(CCC(=O)[O-])CC1CCC[N@H+]1CC	REAL300004714047	1	58	0.0	-46.00	403.80	11.58	-34.42
CCOC1CC2(CC2C(=O)N(CCC(=O)[O-])CC2CCC[N@@H+]2CC)C1	REAL300004714048	0	57	0.0	-45.45	423.85	11.49	-33.96
CCOC1CC2(CC2C(=O)N(CCC(=O)[O-])CC2CCC[N@H+]2CC)C1	REAL300004714048	1	57	0.0	-54.74	416.08	9.87	-44.87
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CN(C(F)F)N=C1	REAL300004714049	0	46	0.0	-58.03	353.72	7.09	-50.94
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CN(C(F)F)N=C1	REAL300004714049	1	46	0.0	-48.86	357.84	8.58	-40.28
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC(C(F)(F)F)=NC=N1	REAL300004714050	0	47	0.0	-53.41	381.68	10.36	-43.05
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC(C(F)(F)F)=NC=N1	REAL300004714050	1	47	0.0	-53.93	373.69	9.95	-43.98
CCCC1=CC=C(C(=O)N(CCC(=O)[O-])CC2CCC[N@@H+]2CC)S1	REAL300004714051	0	52	0.0	-51.77	394.22	10.50	-41.27
CCCC1=CC=C(C(=O)N(CCC(=O)[O-])CC2CCC[N@H+]2CC)S1	REAL300004714051	1	52	0.0	-52.33	394.28	10.67	-41.66
CCOCCCCCC(=O)N(CCC(=O)[O-])CC1CCC[N@@H+]1CC	REAL300004714052	0	58	0.0	-46.90	430.01	11.18	-35.72
CCOCCCCCC(=O)N(CCC(=O)[O-])CC1CCC[N@H+]1CC	REAL300004714052	1	58	0.0	-46.50	433.36	10.55	-35.95
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CCCOC1CCOCC1	REAL300004714053	0	60	0.0	-47.78	443.42	9.26	-38.52
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CCCOC1CCOCC1	REAL300004714053	1	60	0.0	-52.77	439.75	8.61	-44.16
CCN1C=C(C(=O)N(CCC(=O)[O-])CC2CCC[N@@H+]2CC)C(C2CC2)=N1	REAL300004714054	0	56	0.0	-41.42	407.13	10.43	-30.99
CCN1C=C(C(=O)N(CCC(=O)[O-])CC2CCC[N@H+]2CC)C(C2CC2)=N1	REAL300004714054	1	56	0.0	-54.10	420.44	11.33	-42.77
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=COC(SC)=C1	REAL300004714055	0	47	0.0	-52.65	364.21	8.61	-44.04
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=COC(SC)=C1	REAL300004714055	1	47	0.0	-45.87	365.68	9.93	-35.94
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CN=C2C=CC=CN12	REAL300004714056	0	49	0.0	-64.79	371.22	10.05	-54.74
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CN=C2C=CC=CN12	REAL300004714056	1	49	0.0	-65.20	362.50	9.71	-55.49
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CN=C2CCCCN12	REAL300004714057	0	53	0.0	-60.57	388.96	9.74	-50.83
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CN=C2CCCCN12	REAL300004714057	1	53	0.0	-53.06	378.69	9.36	-43.70
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1CCN(CC(F)(F)F)C1	REAL300004714058	0	54	0.0	-46.56	401.70	7.99	-38.57
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1CCN(CC(F)(F)F)C1	REAL300004714058	1	54	0.0	-50.39	402.79	8.88	-41.51
CCCC(C(=O)N(CCC(=O)[O-])CC1CCC[N@@H+]1CC)C1=CC=CC=N1	REAL300004714059	0	57	0.0	-68.55	411.72	10.97	-57.58
CCCC(C(=O)N(CCC(=O)[O-])CC1CCC[N@H+]1CC)C1=CC=CC=N1	REAL300004714059	1	57	0.0	-69.07	422.23	10.50	-58.57
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=C2N=NN(C)C2=NC=C1	REAL300004714060	0	50	0.0	-52.67	385.79	7.58	-45.09
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=C2N=NN(C)C2=NC=C1	REAL300004714060	1	50	0.0	-64.74	385.92	7.50	-57.24
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1CCC2=CC=CN=C21	REAL300004714061	0	52	0.0	-59.67	380.71	11.09	-48.58
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1CCC2=CC=CN=C21	REAL300004714061	1	52	0.0	-45.43	378.89	11.33	-34.10
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1CCC2=CN=C(C)N2C1	REAL300004714062	0	56	0.0	-58.05	405.34	10.30	-47.75
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1CCC2=CN=C(C)N2C1	REAL300004714062	1	56	0.0	-54.17	402.84	11.37	-42.80
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C(C)CC1=CN=CC2=CC=CC=C21	REAL300004714063	0	60	0.0	-58.89	435.47	11.70	-47.19
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C(C)CC1=CN=CC2=CC=CC=C21	REAL300004714063	1	60	0.0	-55.43	444.49	11.97	-43.46
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C(C)CC1=CNC=N1	REAL300004714064	0	52	0.0	-56.38	381.97	9.86	-46.52
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C(C)CC1=CNC=N1	REAL300004714064	1	52	0.0	-56.38	383.94	9.74	-46.64
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C(C)CC1=CN=CN1	REAL300004714064	1	52	0.0	-74.25	380.40	8.99	-65.26
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C(C)CC1=CN=CN1	REAL300004714064	1	52	0.0	-54.79	382.74	10.22	-44.57
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CN=C2CCCN12	REAL300004714065	0	50	0.0	-62.04	374.00	9.22	-52.82
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CN=C2CCCN12	REAL300004714065	1	50	0.0	-58.19	369.54	9.17	-49.02
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CCC1=CC=CC2=CC=CC=C21	REAL300004714066	0	58	0.0	-49.52	437.44	14.24	-35.28
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CCC1=CC=CC2=CC=CC=C21	REAL300004714066	1	58	0.0	-50.53	433.89	14.73	-35.80
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C(C)CCC1=CC=C(F)C=C1	REAL300004714067	0	58	0.0	-81.21	421.95	11.93	-69.28
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C(C)CCC1=CC=C(F)C=C1	REAL300004714067	1	58	0.0	-53.17	426.52	12.35	-40.82
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC(C)(C)C1=CC=C(F)C=C1	REAL300004714068	0	58	0.0	-45.13	414.21	12.48	-32.65
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC(C)(C)C1=CC=C(F)C=C1	REAL300004714068	1	58	0.0	-48.69	413.88	13.16	-35.53
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=C(COC)C(F)=C1	REAL300004714069	0	53	0.0	-59.40	402.34	9.57	-49.83
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=C(COC)C(F)=C1	REAL300004714069	1	53	0.0	-49.46	396.98	10.46	-39.00
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1CCC12CCOCC2	REAL300004714070	0	57	0.0	-41.76	389.22	9.51	-32.25
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1CCC12CCOCC2	REAL300004714070	1	57	0.0	-46.77	391.87	10.02	-36.75
CCOC(C(=O)N(CCC(=O)[O-])CC1CCC[N@@H+]1CC)C1CCOCC1	REAL300004714071	0	60	0.0	-52.91	432.41	9.26	-43.65
CCOC(C(=O)N(CCC(=O)[O-])CC1CCC[N@H+]1CC)C1CCOCC1	REAL300004714071	1	60	0.0	-52.49	427.85	9.16	-43.33
CCOC(C(=O)N(CCC(=O)[O-])CC1CCC[N@@H+]1CC)C1CCCC1	REAL300004714072	0	59	0.0	-51.77	424.53	11.12	-40.65
CCOC(C(=O)N(CCC(=O)[O-])CC1CCC[N@H+]1CC)C1CCCC1	REAL300004714072	1	59	0.0	-79.42	410.86	10.24	-69.18
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1CC1C1CC1C	REAL300004714073	0	53	0.0	-51.77	389.26	10.85	-40.92
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1CC1C1CC1C	REAL300004714073	1	53	0.0	-47.17	382.59	12.03	-35.14
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=C2CC(C)(C)OC2=C1	REAL300004714074	0	57	0.0	-52.88	417.35	10.62	-42.26
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=C2CC(C)(C)OC2=C1	REAL300004714074	1	57	0.0	-57.60	426.83	10.92	-46.68
CCN1N=CC(C(=O)N(CCC(=O)[O-])CC2CCC[N@@H+]2CC)=C1C	REAL300004714075	0	52	0.0	-59.17	390.36	8.85	-50.32
CCN1N=CC(C(=O)N(CCC(=O)[O-])CC2CCC[N@H+]2CC)=C1C	REAL300004714075	1	52	0.0	-52.25	389.13	9.62	-42.63
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC2=C(C3CC3)C=CC=C2N1	REAL300004714076	0	57	0.0	-53.85	429.22	12.80	-41.05
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC2=C(C3CC3)C=CC=C2N1	REAL300004714076	1	57	0.0	-48.85	422.37	13.61	-35.24
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CN(CC2CC2)N=C1	REAL300004714077	0	53	0.0	-59.50	393.95	9.38	-50.12
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CN(CC2CC2)N=C1	REAL300004714077	1	53	0.0	-58.77	395.26	9.48	-49.29
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)[C@@H]1OC[C@@H]2CCC[C@@H]21	REAL300004714078	0	54	0.0	-42.33	375.66	9.79	-32.54
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)[C@@H]1OC[C@@H]2CCC[C@@H]21	REAL300004714078	1	54	0.0	-67.79	382.06	10.79	-57.00
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC1=CSC2=C1SC(C)=C2	REAL300004714079	0	52	0.0	-46.87	417.95	12.38	-34.49
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC1=CSC2=C1SC(C)=C2	REAL300004714079	1	52	0.0	-49.82	418.35	13.00	-36.82
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C(=O)C1=CC=C(F)C=C1	REAL300004714080	0	48	0.0	-63.36	378.82	9.66	-53.70
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C(=O)C1=CC=C(F)C=C1	REAL300004714080	1	48	0.0	-48.99	379.48	10.74	-38.25
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=C(C)N(C)C=C1	REAL300004714081	0	50	0.0	-54.52	370.75	9.91	-44.61
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=C(C)N(C)C=C1	REAL300004714081	1	50	0.0	-48.32	373.32	11.04	-37.28
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=NN(C)N=N1	REAL300004714082	0	44	0.0	-61.58	345.38	6.29	-55.29
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=NN(C)N=N1	REAL300004714082	1	44	0.0	-52.13	331.22	6.28	-45.85
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CN=C(C2CC2)O1	REAL300004714083	0	49	0.0	-57.51	376.65	7.09	-50.42
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CN=C(C2CC2)O1	REAL300004714083	1	49	0.0	-51.25	368.07	7.74	-43.51
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC(C2=CC=CC=C2O)=NN1	REAL300004714084	0	54	0.0	-59.92	407.53	7.51	-52.41
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC(C2=CC=CC=C2O)=NN1	REAL300004714084	1	54	0.0	-51.61	409.95	8.77	-42.84
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=NNC(C2=CC=CC=C2O)=C1	REAL300004714084	1	54	0.0	-57.35	422.74	8.06	-49.29
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=NNC(C2=CC=CC=C2O)=C1	REAL300004714084	1	54	0.0	-50.75	416.50	8.78	-41.97
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC1=CN=C(C)O1	REAL300004714085	0	48	0.0	-50.44	370.70	6.76	-43.68
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC1=CN=C(C)O1	REAL300004714085	1	48	0.0	-50.10	367.41	7.40	-42.70
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC1=C(C)C=C(C)S1	REAL300004714086	0	52	0.0	-47.40	402.81	11.73	-35.67
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC1=C(C)C=C(C)S1	REAL300004714086	1	52	0.0	-46.59	399.65	12.24	-34.35
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC(C)=CO1	REAL300004714087	0	46	0.0	-53.99	356.15	9.06	-44.93
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC(C)=CO1	REAL300004714087	1	46	0.0	-54.53	348.13	8.67	-45.86
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C=CC1=CC=CC=C1F	REAL300004714088	0	50	0.0	-52.28	386.72	11.11	-41.17
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C=CC1=CC=CC=C1F	REAL300004714088	1	50	0.0	-51.74	387.08	11.41	-40.33
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C=CC1=CC=C2OCOC2=C1	REAL300004714089	0	53	0.0	-54.47	407.24	9.75	-44.72
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C=CC1=CC=C2OCOC2=C1	REAL300004714089	1	53	0.0	-53.74	407.60	10.05	-43.69
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C=CC1=CC=C(F)C=C1	REAL300004714090	0	50	0.0	-51.44	388.15	11.48	-39.96
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C=CC1=CC=C(F)C=C1	REAL300004714090	1	50	0.0	-52.90	387.97	11.44	-41.46
CCC1=CC=C(C2=CC(C(=O)N(CCC(=O)[O-])CC3CCC[N@H+]3CC)=NO2)C=C1	REAL300004714091	0	58	0.0	-59.34	451.52	13.12	-46.22
CCC1=CC=C(C2=CC(C(=O)N(CCC(=O)[O-])CC3CCC[N@@H+]3CC)=NO2)C=C1	REAL300004714091	1	58	0.0	-60.44	442.42	12.82	-47.62
CCCC(CC)C(=O)N(CCC(=O)[O-])CC1CCC[N@@H+]1CC	REAL300004714092	0	54	0.0	-74.83	388.96	10.01	-64.82
CCCC(CC)C(=O)N(CCC(=O)[O-])CC1CCC[N@H+]1CC	REAL300004714092	1	54	0.0	-75.69	381.96	9.70	-65.99
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)COC1=CC(Cl)=CC=C1C	REAL300004714093	0	53	0.0	-48.68	419.08	12.32	-36.36
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)COC1=CC(Cl)=CC=C1C	REAL300004714093	1	53	0.0	-55.33	410.67	11.51	-43.82
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1C2(CC2)C12CC2	REAL300004714094	0	51	0.0	-53.34	386.46	11.33	-42.01
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1C2(CC2)C12CC2	REAL300004714094	1	51	0.0	-43.69	370.27	11.48	-32.21
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C12CC(C(C)(C)C)(C1)C2	REAL300004714095	0	59	0.0	-46.86	425.30	12.28	-34.58
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C12CC(C(C)(C)C)(C1)C2	REAL300004714095	1	59	0.0	-49.73	422.92	11.85	-37.88
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=NC(C)=CC(C(F)(F)F)=N1	REAL300004714096	0	50	0.0	-53.90	392.69	9.97	-43.93
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=NC(C)=CC(C(F)(F)F)=N1	REAL300004714096	1	50	0.0	-59.27	393.70	9.68	-49.59
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=C(C(F)F)C=CS1	REAL300004714097	0	46	0.0	-51.88	379.25	9.93	-41.95
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=C(C(F)F)C=CS1	REAL300004714097	1	46	0.0	-45.24	351.00	10.21	-35.03
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC1CCC(C)(C)CO1	REAL300004714098	0	59	0.0	-52.51	420.74	10.42	-42.09
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC1CCC(C)(C)CO1	REAL300004714098	1	59	0.0	-51.75	419.83	10.52	-41.23
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC(C)(C)CC(F)F	REAL300004714099	0	54	0.0	-43.67	380.15	10.49	-33.18
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC(C)(C)CC(F)F	REAL300004714099	1	54	0.0	-46.71	379.81	11.16	-35.55
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CN1CCCCS1(=O)=O	REAL300004714100	0	54	0.0	-49.91	409.41	6.77	-43.14
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CN1CCCCS1(=O)=O	REAL300004714100	1	54	0.0	-58.83	402.45	6.10	-52.73
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1CCC=CCC1	REAL300004714101	0	53	0.0	-46.40	379.36	10.99	-35.41
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1CCC=CCC1	REAL300004714101	1	53	0.0	-47.82	367.88	11.28	-36.54
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1CCOC2=C(F)C=CC=C21	REAL300004714102	0	54	0.0	-56.82	394.96	10.25	-46.57
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1CCOC2=C(F)C=CC=C21	REAL300004714102	1	54	0.0	-58.01	396.27	10.31	-47.70
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1CCC(S(C)(=O)=O)CC1	REAL300004714103	0	58	0.0	-52.13	427.93	7.74	-44.39
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1CCC(S(C)(=O)=O)CC1	REAL300004714103	1	58	0.0	-63.76	427.74	7.18	-56.58
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CN1N=C(C(F)F)C=C1C1CC1	REAL300004714104	0	56	0.0	-53.88	440.45	11.32	-42.56
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CN1N=C(C(F)F)C=C1C1CC1	REAL300004714104	1	56	0.0	-55.55	418.63	11.36	-44.19
CCC(CC1=CC=CC(C)=C1)C(=O)N(CCC(=O)[O-])CC1CCC[N@@H+]1CC	REAL300004714105	0	61	0.0	-49.43	437.33	13.87	-35.56
CCC(CC1=CC=CC(C)=C1)C(=O)N(CCC(=O)[O-])CC1CCC[N@H+]1CC	REAL300004714105	1	61	0.0	-53.59	446.31	12.98	-40.61
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=CC(OC(C)(C)C)=C1	REAL300004714106	0	59	0.0	-54.33	423.76	10.66	-43.67
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=CC(OC(C)(C)C)=C1	REAL300004714106	1	59	0.0	-51.72	420.92	10.49	-41.23
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC2=CC(C)=CC=C2OC1	REAL300004714107	0	55	0.0	-57.39	408.35	10.67	-46.72
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC2=CC(C)=CC=C2OC1	REAL300004714107	1	55	0.0	-50.28	408.14	11.82	-38.46
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C=CC1=CC=C(OC)C(OC)=C1	REAL300004714108	0	58	0.0	-56.37	438.44	10.36	-46.01
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C=CC1=CC=C(OC)C(OC)=C1	REAL300004714108	1	58	0.0	-49.77	439.54	11.59	-38.18
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C=CC1=CC(OC)=CC=C1OC	REAL300004714109	0	58	0.0	-57.72	438.62	9.83	-47.89
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C=CC1=CC(OC)=CC=C1OC	REAL300004714109	1	58	0.0	-57.40	439.36	10.02	-47.38
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C=CC1=CSC=C1	REAL300004714110	0	47	0.0	-53.50	369.77	10.10	-43.40
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C=CC1=CSC=C1	REAL300004714110	1	47	0.0	-52.41	371.58	10.35	-42.06
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=NOC2=C1CC(C)(C)CC2	REAL300004714111	0	58	0.0	-51.38	417.84	12.13	-39.25
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=NOC2=C1CC(C)(C)CC2	REAL300004714111	1	58	0.0	-52.83	418.61	12.39	-40.44
CCC1=NN(C)C(C(=O)N(CCC(=O)[O-])CC2CCC[N@H+]2CC)=C1	REAL300004714112	0	52	0.0	-56.15	379.50	8.42	-47.73
CCC1=NN(C)C(C(=O)N(CCC(=O)[O-])CC2CCC[N@@H+]2CC)=C1	REAL300004714112	1	52	0.0	-55.12	380.87	8.51	-46.61
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC1=CSC(C2CCCC2)=N1	REAL300004714113	0	58	0.0	-49.82	444.01	11.54	-38.28
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC1=CSC(C2CCCC2)=N1	REAL300004714113	1	58	0.0	-51.21	442.94	11.97	-39.24
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC1=CSC(C2CC2)=N1	REAL300004714114	0	52	0.0	-47.30	409.86	10.33	-36.97
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC1=CSC(C2CC2)=N1	REAL300004714114	1	52	0.0	-46.49	406.50	10.97	-35.52
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)COC1CCC(C)CC1	REAL300004714115	0	59	0.0	-46.57	430.66	11.79	-34.78
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)COC1CCC(C)CC1	REAL300004714115	1	59	0.0	-47.47	428.35	12.32	-35.15
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CCC1CCC2=CC=CC=C21	REAL300004714116	0	59	0.0	-47.33	437.13	13.66	-33.67
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CCC1CCC2=CC=CC=C21	REAL300004714116	1	59	0.0	-49.30	431.86	14.25	-35.05
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C[C@@H]1C[C@H]1C1CC1	REAL300004714117	0	53	0.0	-52.03	387.39	11.08	-40.95
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C[C@@H]1C[C@H]1C1CC1	REAL300004714117	1	53	0.0	-41.67	388.13	11.73	-29.94
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC(C(F)(F)F)=CC=N1	REAL300004714118	0	48	0.0	-52.41	385.70	10.53	-41.88
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC(C(F)(F)F)=CC=N1	REAL300004714118	1	48	0.0	-53.00	377.95	10.14	-42.86
C=CC(C)(C)CC(=O)N(CCC(=O)[O-])CC1CCC[N@H+]1CC	REAL300004714119	0	52	0.0	-45.26	375.20	10.46	-34.80
C=CC(C)(C)CC(=O)N(CCC(=O)[O-])CC1CCC[N@@H+]1CC	REAL300004714119	1	52	0.0	-46.41	372.42	10.96	-35.45
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CCC1CC(C)(C)CO1	REAL300004714120	0	59	0.0	-48.54	431.18	10.41	-38.13
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CCC1CC(C)(C)CO1	REAL300004714120	1	59	0.0	-46.21	428.68	11.03	-35.18
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC(C)(C)CC(F)(F)F	REAL300004714121	0	54	0.0	-46.49	394.98	10.87	-35.62
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC(C)(C)CC(F)(F)F	REAL300004714121	1	54	0.0	-47.06	383.89	11.24	-35.82
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1CCC2=CC(OC)=CC=C2C1	REAL300004714122	0	60	0.0	-50.09	443.11	12.07	-38.02
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1CCC2=CC(OC)=CC=C2C1	REAL300004714122	1	60	0.0	-55.43	429.76	11.15	-44.28
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=C(CN2C=CN=C2)C=C1	REAL300004714123	0	56	0.0	-52.83	435.86	13.49	-39.34
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=C(CN2C=CN=C2)C=C1	REAL300004714123	1	56	0.0	-59.32	423.81	12.72	-46.60
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CCN1C=CN=C1	REAL300004714124	0	49	0.0	-51.71	375.23	10.74	-40.97
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CCN1C=CN=C1	REAL300004714124	1	49	0.0	-58.17	371.96	10.12	-48.05
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C(C)N1CCN(C)CC1	REAL300004714125	0	59	0.0	-74.73	414.54	5.55	-69.18
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C(C)N1CCN(C)CC1	REAL300004714125	1	59	0.0	-49.91	414.25	6.72	-43.19
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CN1CCOCC1	REAL300004714126	0	52	0.0	-53.20	378.25	5.58	-47.62
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CN1CCOCC1	REAL300004714126	1	52	0.0	-53.73	375.42	5.52	-48.21
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=NC=CC=N1	REAL300004714127	0	44	0.0	-56.88	334.64	8.25	-48.63
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=NC=CC=N1	REAL300004714127	1	44	0.0	-56.55	334.19	8.31	-48.24
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC1CCC2(CCC2)CO1	REAL300004714128	0	60	0.0	-53.61	430.17	11.09	-42.52
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC1CCC2(CCC2)CO1	REAL300004714128	1	60	0.0	-53.37	428.83	11.18	-42.19
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC1CCC2(CCOCC2)CO1	REAL300004714129	0	64	0.0	-52.18	448.49	9.77	-42.41
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC1CCC2(CCOCC2)CO1	REAL300004714129	1	64	0.0	-52.62	446.06	9.79	-42.83
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1CC(C)CO1	REAL300004714130	0	50	0.0	-42.22	355.32	8.83	-33.39
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1CC(C)CO1	REAL300004714130	1	50	0.0	-45.24	359.48	9.63	-35.61
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)[C@@H]1CCO[C@H]1C1CC1	REAL300004714131	0	54	0.0	-47.19	394.76	9.93	-37.26
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)[C@@H]1CCO[C@H]1C1CC1	REAL300004714131	1	54	0.0	-52.04	391.53	9.22	-42.82
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1CC2CCC(C1)S2	REAL300004714132	0	54	0.0	-49.64	382.54	10.90	-38.74
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1CC2CCC(C1)S2	REAL300004714132	1	54	0.0	-46.77	373.49	11.31	-35.46
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CSC=C1C(F)F	REAL300004714133	0	46	0.0	-53.43	375.97	9.82	-43.61
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CSC=C1C(F)F	REAL300004714133	1	46	0.0	-49.12	368.75	10.77	-38.35
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)[C@@H]1[C@@H](C2=CC=CC=C2)C1(F)F	REAL300004714134	0	53	0.0	-45.70	403.96	12.35	-33.35
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)[C@@H]1[C@@H](C2=CC=CC=C2)C1(F)F	REAL300004714134	1	53	0.0	-54.87	403.38	11.86	-43.01
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CCCCC1=CC=CC=C1	REAL300004714135	0	58	0.0	-46.98	437.75	13.54	-33.44
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CCCCC1=CC=CC=C1	REAL300004714135	1	58	0.0	-47.82	434.38	14.17	-33.65
CCC1=CC(C(=O)N(CCC(=O)[O-])CC2CCC[N@H+]2CC)=NO1	REAL300004714136	0	48	0.0	-58.36	372.33	9.55	-48.81
CCC1=CC(C(=O)N(CCC(=O)[O-])CC2CCC[N@@H+]2CC)=NO1	REAL300004714136	1	48	0.0	-49.29	358.05	9.53	-39.76
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC1CC(C)(C)CO1	REAL300004714137	0	56	0.0	-52.76	399.54	9.32	-43.44
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC1CC(C)(C)CO1	REAL300004714137	1	56	0.0	-52.23	405.43	9.37	-42.86
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=C2N=CC(C)=CN2N=C1	REAL300004714138	0	51	0.0	-61.33	385.38	8.96	-52.37
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=C2N=CC(C)=CN2N=C1	REAL300004714138	1	51	0.0	-55.84	392.76	10.48	-45.36
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC1CCC2(CCC2)O1	REAL300004714139	0	57	0.0	-53.18	407.02	10.27	-42.91
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC1CCC2(CCC2)O1	REAL300004714139	1	57	0.0	-54.10	413.29	10.36	-43.74
C=C1CCC(C(=O)N(CCC(=O)[O-])CC2CCC[N@H+]2CC)CC1	REAL300004714140	0	53	0.0	-45.68	387.80	11.08	-34.60
C=C1CCC(C(=O)N(CCC(=O)[O-])CC2CCC[N@@H+]2CC)CC1	REAL300004714140	1	53	0.0	-47.87	374.78	11.32	-36.55
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1CCOC2(CCC2)C1	REAL300004714141	0	57	0.0	-47.51	409.93	10.05	-37.46
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1CCOC2(CCC2)C1	REAL300004714141	1	57	0.0	-49.42	399.45	10.42	-39.00
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1CCC=CCCC1	REAL300004714142	0	56	0.0	-42.71	375.12	10.94	-31.77
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1CCC=CCCC1	REAL300004714142	1	56	0.0	-52.95	385.02	10.75	-42.20
CCN1N=C(C2CC2)C=C1C(=O)N(CCC(=O)[O-])CC1CCC[N@@H+]1CC	REAL300004714143	0	56	0.0	-54.25	405.65	10.03	-44.22
CCN1N=C(C2CC2)C=C1C(=O)N(CCC(=O)[O-])CC1CCC[N@H+]1CC	REAL300004714143	1	56	0.0	-49.07	406.19	10.96	-38.11
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=C2CCCC2=NN1C	REAL300004714144	0	53	0.0	-61.21	401.70	9.58	-51.63
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=C2CCCC2=NN1C	REAL300004714144	1	53	0.0	-65.44	393.23	9.18	-56.26
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C(C)C1CCCO1	REAL300004714145	0	53	0.0	-79.15	378.41	8.12	-71.03
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C(C)C1CCCO1	REAL300004714145	1	53	0.0	-46.05	376.18	10.39	-35.66
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC2=CC=CC=C2N=C1	REAL300004714146	0	51	0.0	-61.08	381.22	9.67	-51.41
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC2=CC=CC=C2N=C1	REAL300004714146	1	51	0.0	-62.46	381.90	9.75	-52.71
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1CC2(C1)CC(F)(F)C2	REAL300004714147	0	53	0.0	-53.89	390.77	10.42	-43.47
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1CC2(C1)CC(F)(F)C2	REAL300004714147	1	53	0.0	-56.25	388.49	10.40	-45.85
CCSC1=CC=CC=C1CC(=O)N(CCC(=O)[O-])CC1CCC[N@@H+]1CC	REAL300004714148	0	56	0.0	-49.91	427.88	13.52	-36.39
CCSC1=CC=CC=C1CC(=O)N(CCC(=O)[O-])CC1CCC[N@H+]1CC	REAL300004714148	1	56	0.0	-46.27	422.65	12.76	-33.51
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=CC(C2=CC=CC(C)=C2)=C1	REAL300004714149	0	59	0.0	-55.85	439.30	13.63	-42.22
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=CC(C2=CC=CC(C)=C2)=C1	REAL300004714149	1	59	0.0	-52.64	435.04	13.42	-39.22
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC1CCC2=C(C=CS2)C1=O	REAL300004714150	0	55	0.0	-53.10	421.14	12.66	-40.44
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC1CCC2=C(C=CS2)C1=O	REAL300004714150	1	55	0.0	-53.88	419.40	12.36	-41.52
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=NN1C1CC1	REAL300004714151	0	50	0.0	-63.48	372.54	8.65	-54.83
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=NN1C1CC1	REAL300004714151	1	50	0.0	-47.34	372.90	9.46	-37.88
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=C2C=CC=C(OC)N2N=C1	REAL300004714152	0	53	0.0	-64.67	402.29	8.20	-56.47
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=C2C=CC=C(OC)N2N=C1	REAL300004714152	1	53	0.0	-57.60	381.69	8.13	-49.47
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=NNC2=C1CC(C)CC2	REAL300004714153	0	56	0.0	-49.10	406.34	10.65	-38.45
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=NNC2=C1CC(C)CC2	REAL300004714153	1	56	0.0	-49.42	406.92	10.97	-38.45
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=C2CCCCC2=NN1C	REAL300004714154	0	56	0.0	-58.62	422.13	10.32	-48.30
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=C2CCCCC2=NN1C	REAL300004714154	1	56	0.0	-55.98	401.51	10.53	-45.45
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)[C@@H]1CCCCN1C	REAL300004714155	1	54	0.0	-73.15	375.31	7.25	-65.90
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)[C@@H]1CCCCN1C	REAL300004714155	1	54	0.0	-51.13	376.90	7.38	-43.75
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC(C2=CC=CC=C2)=NN1C	REAL300004714156	0	56	0.0	-51.56	413.79	11.54	-40.02
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC(C2=CC=CC=C2)=NN1C	REAL300004714156	1	56	0.0	-57.92	417.15	10.73	-47.19
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC(C(F)(F)F)=NN1C	REAL300004714157	0	49	0.0	-52.61	377.70	9.01	-43.60
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC(C(F)(F)F)=NN1C	REAL300004714157	1	49	0.0	-58.13	378.68	8.14	-49.99
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)[C@@H]1CC=CC[C@H]1C	REAL300004714158	0	53	0.0	-51.77	380.02	10.46	-41.31
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)[C@@H]1CC=CC[C@H]1C	REAL300004714158	1	53	0.0	-74.81	371.80	9.99	-64.82
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CCCC1=CC=C(C2CC2)C=C1	REAL300004714159	0	62	0.0	-46.52	465.66	15.01	-31.51
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CCCC1=CC=C(C2CC2)C=C1	REAL300004714159	1	62	0.0	-47.35	462.11	15.50	-31.85
CCN1C=C(Cl)C=C1C(=O)N(CCC(=O)[O-])CC1CCC[N@@H+]1CC	REAL300004714160	0	50	0.0	-49.85	381.08	11.32	-38.53
CCN1C=C(Cl)C=C1C(=O)N(CCC(=O)[O-])CC1CCC[N@H+]1CC	REAL300004714160	1	50	0.0	-51.38	377.61	11.21	-40.17
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=NC(OC)=CC(OC)=N1	REAL300004714161	0	52	0.0	-49.57	381.37	5.29	-44.28
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=NC(OC)=CC(OC)=N1	REAL300004714161	1	52	0.0	-50.81	384.53	5.39	-45.42
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=NOC(CC2=CC=CC=C2)=C1	REAL300004714162	0	55	0.0	-59.75	432.24	12.58	-47.17
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=NOC(CC2=CC=CC=C2)=C1	REAL300004714162	1	55	0.0	-50.95	417.97	12.56	-38.39
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC2=CC=C(OC)C=C2N=C1	REAL300004714163	0	55	0.0	-67.65	414.61	9.25	-58.40
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC2=CC=C(OC)C=C2N=C1	REAL300004714163	1	55	0.0	-54.17	410.87	9.14	-45.03
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=C(C(C)=O)C(C)=C1	REAL300004714164	0	54	0.0	-55.07	403.02	10.80	-44.27
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=C(C(C)=O)C(C)=C1	REAL300004714164	1	54	0.0	-49.05	403.87	11.77	-37.28
CCN1N=C(C(=O)N(CCC(=O)[O-])CC2CCC[N@@H+]2CC)C=C1C1CC1	REAL300004714165	0	56	0.0	-50.36	419.91	12.13	-38.23
CCN1N=C(C(=O)N(CCC(=O)[O-])CC2CCC[N@H+]2CC)C=C1C1CC1	REAL300004714165	1	56	0.0	-56.59	427.68	11.30	-45.29
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C=CC1=CN=C(OC)N=C1	REAL300004714166	0	52	0.0	-54.70	403.67	6.14	-48.56
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C=CC1=CN=C(OC)N=C1	REAL300004714166	1	52	0.0	-51.56	402.82	7.09	-44.47
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=C2NN=C(C)C2=CC=C1	REAL300004714167	0	52	0.0	-52.20	394.18	9.08	-43.12
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=C2NN=C(C)C2=CC=C1	REAL300004714167	1	52	0.0	-48.12	392.61	9.84	-38.28
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1CCOC2(CCCC2)C1	REAL300004714168	0	60	0.0	-48.79	422.57	10.60	-38.19
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1CCOC2(CCCC2)C1	REAL300004714168	1	60	0.0	-47.94	405.42	10.69	-37.25
CCOC1C(C)C1C(=O)N(CCC(=O)[O-])CC1CCC[N@@H+]1CC	REAL300004714169	0	53	0.0	-51.10	397.99	9.22	-41.88
CCOC1C(C)C1C(=O)N(CCC(=O)[O-])CC1CCC[N@H+]1CC	REAL300004714169	1	53	0.0	-53.47	387.78	8.90	-44.57
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC2=C(OC)C=CC=C2N1	REAL300004714170	0	54	0.0	-54.46	409.89	10.05	-44.41
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC2=C(OC)C=CC=C2N1	REAL300004714170	1	54	0.0	-47.76	402.68	10.81	-36.95
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC1=C(C)C=C(C)NC1=O	REAL300004714171	0	55	0.0	-50.09	415.92	9.21	-40.88
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC1=C(C)C=C(C)NC1=O	REAL300004714171	1	55	0.0	-64.04	411.85	8.55	-55.49
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=C2NC=CC2=N1	REAL300004714172	0	49	0.0	-62.63	369.25	8.93	-53.70
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=C2NC=CC2=N1	REAL300004714172	1	49	0.0	-54.53	370.86	10.27	-44.26
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=C2N=CC=C2N1	REAL300004714172	1	49	0.0	-59.34	367.04	7.48	-51.86
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=C2N=CC=C2N1	REAL300004714172	1	49	0.0	-57.24	371.58	8.68	-48.56
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C=CC1=CN(C)C=N1	REAL300004714173	0	50	0.0	-62.64	384.22	10.58	-52.06
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C=CC1=CN(C)C=N1	REAL300004714173	1	50	0.0	-61.82	386.02	10.82	-51.00
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC1CC=CCC1	REAL300004714174	0	53	0.0	-48.64	382.64	11.03	-37.61
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC1CC=CCC1	REAL300004714174	1	53	0.0	-51.39	382.73	10.87	-40.52
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C(C)SC1=CC=C(F)C=C1	REAL300004714175	0	53	0.0	-50.46	414.50	12.55	-37.91
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C(C)SC1=CC=C(F)C=C1	REAL300004714175	1	53	0.0	-54.23	414.53	11.63	-42.60
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=C(C(F)F)SC=C1	REAL300004714176	0	46	0.0	-51.60	366.34	9.80	-41.80
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=C(C(F)F)SC=C1	REAL300004714176	1	46	0.0	-49.79	367.76	10.58	-39.21
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C[C@@H]1C[C@H]1CC1=CC=CC=C1	REAL300004714177	0	59	0.0	-50.51	444.71	13.78	-36.73
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C[C@@H]1C[C@H]1CC1=CC=CC=C1	REAL300004714177	1	59	0.0	-47.68	443.61	14.82	-32.86
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=C(CN2C=CN=N2)O1	REAL300004714178	0	52	0.0	-57.06	400.70	8.56	-48.50
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=C(CN2C=CN=N2)O1	REAL300004714178	1	52	0.0	-51.35	404.52	9.84	-41.51
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CN(C2=CC=CC=N2)N=C1	REAL300004714179	0	52	0.0	-58.87	394.19	9.69	-49.18
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CN(C2=CC=CC=N2)N=C1	REAL300004714179	1	52	0.0	-58.42	395.49	9.79	-48.63
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC1=CC=C(C)C(Cl)=C1	REAL300004714180	0	52	0.0	-44.82	399.04	12.01	-32.81
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC1=CC=C(C)C(Cl)=C1	REAL300004714180	1	52	0.0	-46.42	402.97	12.81	-33.61
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CCCN1N=C(C)C=C1C	REAL300004714181	0	58	0.0	-46.16	429.17	10.74	-35.42
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CCCN1N=C(C)C=C1C	REAL300004714181	1	58	0.0	-55.69	436.65	10.71	-44.98
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=NC=CC2=CC=CN=C21	REAL300004714182	0	50	0.0	-59.10	385.98	10.33	-48.77
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=NC=CC2=CC=CN=C21	REAL300004714182	1	50	0.0	-60.36	376.62	10.00	-50.36
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC1(C)CCS(=O)(=O)N1	REAL300004714183	0	54	0.0	-50.52	404.36	5.39	-45.13
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC1(C)CCS(=O)(=O)N1	REAL300004714183	1	54	0.0	-50.46	390.23	6.39	-44.07
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=NC2=CC(Cl)=CC=C21	REAL300004714184	0	51	0.0	-56.65	411.09	10.86	-45.79
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=NC2=CC(Cl)=CC=C21	REAL300004714184	1	51	0.0	-53.04	398.68	11.55	-41.49
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC(C)CC1=CC=CC(OC)=C1	REAL300004714185	0	62	0.0	-47.28	458.42	12.45	-34.83
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC(C)CC1=CC=CC(OC)=C1	REAL300004714185	1	62	0.0	-49.75	452.09	12.95	-36.80
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1CCOC(C(C)C)C1	REAL300004714186	0	59	0.0	-51.79	403.99	9.20	-42.59
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1CCOC(C(C)C)C1	REAL300004714186	1	59	0.0	-48.47	405.36	10.53	-37.94
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=CC2=C1CCOC2	REAL300004714187	0	54	0.0	-52.86	396.00	9.75	-43.11
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=CC2=C1CCOC2	REAL300004714187	1	54	0.0	-55.58	399.01	9.72	-45.86
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC1CCCC(C(F)(F)F)O1	REAL300004714188	0	56	0.0	-53.86	415.77	10.11	-43.75
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC1CCCC(C(F)(F)F)O1	REAL300004714188	1	56	0.0	-52.56	415.28	10.31	-42.25
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC1CCC(C2CC2)O1	REAL300004714189	0	57	0.0	-51.61	419.79	11.16	-40.45
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC1CCC(C2CC2)O1	REAL300004714189	1	57	0.0	-51.78	415.82	11.03	-40.75
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1CC[C@@H]2C[C@@H]2CC1	REAL300004714190	0	56	0.0	-46.35	392.58	11.57	-34.78
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1CC[C@@H]2C[C@@H]2CC1	REAL300004714190	1	56	0.0	-51.46	377.56	10.64	-40.82
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CCC1=CC=C(OC)N=C1	REAL300004714191	0	55	0.0	-49.68	421.81	8.67	-41.01
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CCC1=CC=C(OC)N=C1	REAL300004714191	1	55	0.0	-51.02	418.43	9.30	-41.72
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CN=C(C2CCCC2)N=C1N	REAL300004714192	0	59	0.0	-60.83	428.74	8.60	-52.23
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CN=C(C2CCCC2)N=C1N	REAL300004714192	1	59	0.0	-58.68	433.89	8.84	-49.84
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=C(C2=NN(C)C=N2)C=C1	REAL300004714193	0	55	0.0	-57.65	430.61	12.32	-45.33
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=C(C2=NN(C)C=N2)C=C1	REAL300004714193	1	55	0.0	-61.38	417.54	11.46	-49.92
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC(C)=CC(C)=N1	REAL300004714194	0	51	0.0	-55.70	378.44	10.42	-45.28
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC(C)=CC(C)=N1	REAL300004714194	1	51	0.0	-49.59	381.04	11.51	-38.08
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C=CC1=CN=CC=C1C	REAL300004714195	0	52	0.0	-57.52	389.17	9.81	-47.71
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C=CC1=CN=CC=C1C	REAL300004714195	1	52	0.0	-56.56	394.30	10.13	-46.43
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CCCN1C(C)=CC(=O)C=C1C	REAL300004714196	0	61	0.0	-60.95	453.37	12.30	-48.65
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CCCN1C(C)=CC(=O)C=C1C	REAL300004714196	1	61	0.0	-62.15	452.07	12.73	-49.42
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C(C)=C1CCC1	REAL300004714197	0	50	0.0	-50.35	353.64	9.78	-40.57
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C(C)=C1CCC1	REAL300004714197	1	50	0.0	-55.02	369.88	10.08	-44.94
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=C(NC2=NN(C)C=C2)C=C1	REAL300004714198	0	58	0.0	-54.92	447.94	11.65	-43.27
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=C(NC2=NN(C)C=C2)C=C1	REAL300004714198	1	58	0.0	-61.19	441.49	10.77	-50.42
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=C(C)N(C2=CN(C)N=C2)N=N1	REAL300004714199	0	55	0.0	-63.46	413.26	8.07	-55.39
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=C(C)N(C2=CN(C)N=C2)N=N1	REAL300004714199	1	55	0.0	-59.32	419.27	9.44	-49.88
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=C(C)N(C2=NN(C)C=C2)N=N1	REAL300004714200	0	55	0.0	-66.76	421.36	9.40	-57.36
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=C(C)N(C2=NN(C)C=C2)N=N1	REAL300004714200	1	55	0.0	-57.43	413.15	9.84	-47.59
CCOC1=NC2=CC(C(=O)N(CCC(=O)[O-])CC3CCC[N@@H+]3CC)=CC=C2N1	REAL300004714201	0	56	0.0	-52.83	419.73	6.76	-46.07
CCOC1=NC2=CC(C(=O)N(CCC(=O)[O-])CC3CCC[N@H+]3CC)=CC=C2N1	REAL300004714201	1	56	0.0	-53.31	420.15	6.79	-46.52
CCC(CC)OC1=CC=C(C(=O)N(CCC(=O)[O-])CC2CCC[N@@H+]2CC)C=C1	REAL300004714202	0	62	0.0	-56.23	451.90	11.94	-44.29
CCC(CC)OC1=CC=C(C(=O)N(CCC(=O)[O-])CC2CCC[N@H+]2CC)C=C1	REAL300004714202	1	62	0.0	-49.95	444.55	11.78	-38.17
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC1=CC(F)=C(C)C=C1F	REAL300004714203	0	52	0.0	-47.61	405.68	12.06	-35.55
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC1=CC(F)=C(C)C=C1F	REAL300004714203	1	52	0.0	-52.72	402.34	11.28	-41.44
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC(C)(C)COC	REAL300004714204	0	55	0.0	-43.16	387.19	8.97	-34.19
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC(C)(C)COC	REAL300004714204	1	55	0.0	-47.01	386.85	9.64	-37.37
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC(C)=CN2C=CN=C12	REAL300004714205	0	52	0.0	-57.55	394.83	10.89	-46.66
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC(C)=CN2C=CN=C12	REAL300004714205	1	52	0.0	-57.41	383.77	11.75	-45.66
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1CC(O)(CCC(C)(C)C)C1	REAL300004714206	0	65	0.0	-64.86	459.51	11.45	-53.41
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1CC(O)(CCC(C)(C)C)C1	REAL300004714206	1	65	0.0	-51.70	454.79	9.23	-42.47
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC([N+](=O)[O-])=CC=C1SC	REAL300004714207	0	52	0.0	-52.31	409.24	12.10	-40.21
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC([N+](=O)[O-])=CC=C1SC	REAL300004714207	1	52	0.0	-61.43	396.06	11.86	-49.57
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC1=CC(F)=CC2=C1OCOC2	REAL300004714208	0	55	0.0	-48.01	420.71	10.47	-37.54
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC1=CC(F)=CC2=C1OCOC2	REAL300004714208	1	55	0.0	-49.43	418.69	10.95	-38.48
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC(S(N)(=O)=O)=CN1C	REAL300004714209	0	52	0.0	-67.30	397.50	3.69	-63.61
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC(S(N)(=O)=O)=CN1C	REAL300004714209	1	52	0.0	-58.03	399.12	4.84	-53.19
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=NOC(C2=CC=CS2)=C1	REAL300004714210	0	49	0.0	-59.00	393.56	10.46	-48.54
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=NOC(C2=CC=CS2)=C1	REAL300004714210	1	49	0.0	-49.15	386.58	10.84	-38.31
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=C(OCCCOC)N=C1	REAL300004714211	0	59	0.0	-56.80	444.35	6.84	-49.96
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=C(OCCCOC)N=C1	REAL300004714211	1	59	0.0	-56.27	443.72	6.82	-49.45
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=C(CS(N)(=O)=O)C=C1	REAL300004714212	0	54	0.0	-57.63	424.41	5.76	-51.87
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=C(CS(N)(=O)=O)C=C1	REAL300004714212	1	54	0.0	-64.83	418.79	5.11	-59.72
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CN1C=C(S(N)(=O)=O)C=N1	REAL300004714213	0	51	0.0	-54.43	400.17	3.15	-51.28
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CN1C=C(S(N)(=O)=O)C=N1	REAL300004714213	1	51	0.0	-54.07	405.53	4.07	-50.00
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CSC(CC(C)C)=N1	REAL300004714214	0	54	0.0	-48.31	410.29	11.33	-36.98
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CSC(CC(C)C)=N1	REAL300004714214	1	54	0.0	-57.06	410.55	10.49	-46.57
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=C(S(N)(=O)=O)S1	REAL300004714215	0	48	0.0	-63.30	385.61	3.31	-59.99
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=C(S(N)(=O)=O)S1	REAL300004714215	1	48	0.0	-62.64	385.50	3.15	-59.49
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CN1C=CN=C1	REAL300004714217	0	46	0.0	-51.71	354.21	10.18	-41.53
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CN1C=CN=C1	REAL300004714217	1	46	0.0	-55.48	345.80	9.47	-46.01
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=NC(N2C=NC=N2)=C1	REAL300004714218	0	51	0.0	-60.74	398.74	11.63	-49.11
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=NC(N2C=NC=N2)=C1	REAL300004714218	1	51	0.0	-52.86	390.24	11.24	-41.62
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=NSC=C1	REAL300004714219	0	42	0.0	-55.56	327.73	7.99	-47.57
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=NSC=C1	REAL300004714219	1	42	0.0	-49.60	328.19	9.08	-40.52
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=C2N=CN=C2N1	REAL300004714220	0	48	0.0	-61.34	356.12	7.91	-53.43
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=C2N=CN=C2N1	REAL300004714220	1	48	0.0	-58.55	360.58	8.22	-50.33
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=C2N=CNC2=N1	REAL300004714220	1	48	0.0	-55.55	363.17	9.89	-45.66
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=C2N=CNC2=N1	REAL300004714220	1	48	0.0	-48.54	365.09	10.96	-37.58
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=NC(C)=C(C)NC1=O	REAL300004714221	0	51	0.0	-58.92	386.91	8.77	-50.15
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=NC(C)=C(C)NC1=O	REAL300004714221	1	51	0.0	-48.40	372.17	8.64	-39.76
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1CCN(C2=CC=CC=C2)C1	REAL300004714222	0	58	0.0	-47.04	423.55	10.66	-36.38
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1CCN(C2=CC=CC=C2)C1	REAL300004714222	1	58	0.0	-48.26	415.86	10.99	-37.27
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=C(C)NC(=O)C=C1	REAL300004714223	0	49	0.0	-71.44	364.57	6.89	-64.55
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=C(C)NC(=O)C=C1	REAL300004714223	1	49	0.0	-70.01	370.53	6.84	-63.17
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC1C=CCCC1	REAL300004714224	0	53	0.0	-51.34	382.60	10.67	-40.67
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC1C=CCCC1	REAL300004714224	1	53	0.0	-51.56	381.04	10.73	-40.83
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC1=CC=C(C)C=C1Cl	REAL300004714225	0	52	0.0	-49.34	409.01	12.26	-37.08
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC1=CC=C(C)C=C1Cl	REAL300004714225	1	52	0.0	-46.19	403.39	12.42	-33.77
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC1=CC2=CC=NC=C2C=C1	REAL300004714226	0	54	0.0	-51.20	414.37	11.64	-39.56
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC1=CC2=CC=NC=C2C=C1	REAL300004714226	1	54	0.0	-51.76	408.34	12.18	-39.58
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC1=CC2=CNN=C2C=C1	REAL300004714227	0	52	0.0	-55.34	399.62	9.87	-45.47
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC1=CC2=CNN=C2C=C1	REAL300004714227	1	52	0.0	-58.44	391.21	9.15	-49.29
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC1=CC=CC(C(F)F)=C1	REAL300004714228	0	52	0.0	-47.00	407.71	12.24	-34.76
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC1=CC=CC(C(F)F)=C1	REAL300004714228	1	52	0.0	-55.63	399.09	11.37	-44.26
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC1=CC=CC(C)=C1Cl	REAL300004714229	0	52	0.0	-47.01	392.77	12.25	-34.76
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC1=CC=CC(C)=C1Cl	REAL300004714229	1	52	0.0	-49.92	401.93	12.76	-37.16
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC2=NC=CN2C=C1	REAL300004714230	0	49	0.0	-53.30	366.76	9.95	-43.35
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC2=NC=CN2C=C1	REAL300004714230	1	49	0.0	-59.63	378.16	10.42	-49.21
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=CC2=NC=CN21	REAL300004714231	0	49	0.0	-62.04	366.03	9.81	-52.23
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=CC2=NC=CN21	REAL300004714231	1	49	0.0	-59.79	372.79	11.03	-48.76
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CN2N=NN=C2C=C1	REAL300004714232	0	47	0.0	-55.70	355.56	7.41	-48.29
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CN2N=NN=C2C=C1	REAL300004714232	1	47	0.0	-62.65	368.13	7.96	-54.69
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CN=C2C=CC(C)=CN12	REAL300004714233	0	52	0.0	-55.85	381.79	11.17	-44.68
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CN=C2C=CC(C)=CN12	REAL300004714233	1	52	0.0	-51.01	377.67	10.59	-40.42
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=C2C=CC=CN2C(C)=N1	REAL300004714234	0	52	0.0	-61.18	399.87	12.19	-48.99
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=C2C=CC=CN2C(C)=N1	REAL300004714234	1	52	0.0	-61.73	392.40	11.81	-49.92
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=NC=C2C=CC=CN21	REAL300004714235	0	49	0.0	-53.31	368.81	11.99	-41.32
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=NC=C2C=CC=CN21	REAL300004714235	1	49	0.0	-55.13	369.52	12.36	-42.77
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=C2CCCCC2=NO1	REAL300004714236	0	52	0.0	-61.24	381.02	9.43	-51.81
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=C2CCCCC2=NO1	REAL300004714236	1	52	0.0	-61.27	382.03	9.49	-51.78
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1CCC2=CC(C)=CC=C2O1	REAL300004714237	0	57	0.0	-55.25	420.78	12.06	-43.19
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1CCC2=CC(C)=CC=C2O1	REAL300004714237	1	57	0.0	-53.64	413.59	11.84	-41.80
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CN=NN1C	REAL300004714238	0	45	0.0	-59.31	340.57	6.05	-53.26
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CN=NN1C	REAL300004714238	1	45	0.0	-55.31	333.29	6.94	-48.37
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CN=C2C=C(OC)C=CN12	REAL300004714239	0	53	0.0	-54.62	386.21	8.99	-45.63
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CN=C2C=C(OC)C=CN12	REAL300004714239	1	53	0.0	-53.93	394.13	9.94	-43.99
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CCC1=NOC=C1	REAL300004714240	0	48	0.0	-49.43	369.91	9.40	-40.03
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CCC1=NOC=C1	REAL300004714240	1	48	0.0	-53.77	366.36	9.89	-43.88
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CCC1=CN=CN=C1	REAL300004714241	0	50	0.0	-50.27	384.39	9.98	-40.29
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CCC1=CN=CN=C1	REAL300004714241	1	50	0.0	-51.89	381.03	10.62	-41.27
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC(=O)C(OC)=CO1	REAL300004714242	0	49	0.0	-56.06	382.25	8.34	-47.72
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC(=O)C(OC)=CO1	REAL300004714242	1	49	0.0	-51.61	375.06	9.10	-42.51
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CN2C=NC=C2C=C1	REAL300004714243	1	49	0.0	-58.97	371.81	11.01	-47.96
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CN2C=NC=C2C=C1	REAL300004714243	1	49	0.0	-55.80	366.07	10.74	-45.06
CCC1=CN=CC(C(=O)N(CCC(=O)[O-])CC2CCC[N@H+]2CC)=C1	REAL300004714244	0	51	0.0	-61.24	379.71	9.18	-52.06
CCC1=CN=CC(C(=O)N(CCC(=O)[O-])CC2CCC[N@@H+]2CC)=C1	REAL300004714244	1	51	0.0	-52.86	378.43	9.08	-43.78
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CCC1=NC(C)=CS1	REAL300004714245	0	51	0.0	-49.53	402.34	9.85	-39.68
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CCC1=NC(C)=CS1	REAL300004714245	1	51	0.0	-47.82	398.02	10.31	-37.51
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC2=CC=NC=C2N=C1	REAL300004714246	0	50	0.0	-63.26	379.81	8.17	-55.09
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC2=CC=NC=C2N=C1	REAL300004714246	1	50	0.0	-61.38	376.78	7.98	-53.40
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=C(C)C(C)=N1	REAL300004714247	0	51	0.0	-48.02	375.10	11.08	-36.94
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=C(C)C(C)=N1	REAL300004714247	1	51	0.0	-49.89	377.28	11.42	-38.47
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC2=CC=CC(F)=C2N=C1	REAL300004714248	0	51	0.0	-65.95	387.47	9.77	-56.18
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC2=CC=CC(F)=C2N=C1	REAL300004714248	1	51	0.0	-48.38	385.84	10.99	-37.39
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CN(C)C=C1	REAL300004714249	0	47	0.0	-54.65	346.22	9.13	-45.52
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CN(C)C=C1	REAL300004714249	1	47	0.0	-54.59	347.00	9.03	-45.56
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=C(C2CCCC2)C=C1	REAL300004714250	0	59	0.0	-48.68	436.15	13.40	-35.28
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=C(C2CCCC2)C=C1	REAL300004714250	1	59	0.0	-54.76	424.66	12.66	-42.10
CCOC1=NOC(C(=O)N(CCC(=O)[O-])CC2CCC[N@@H+]2CC)=C1	REAL300004714251	0	49	0.0	-49.81	369.52	6.44	-43.37
CCOC1=NOC(C(=O)N(CCC(=O)[O-])CC2CCC[N@H+]2CC)=C1	REAL300004714251	1	49	0.0	-58.67	383.61	6.46	-52.21
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1CCCS1	REAL300004714252	0	47	0.0	-44.93	357.11	9.91	-35.02
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1CCCS1	REAL300004714252	1	47	0.0	-53.66	348.88	9.06	-44.60
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1CCC(=O)C2=CC=CN21	REAL300004714253	0	53	0.0	-58.23	386.28	9.65	-48.58
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1CCC(=O)C2=CC=CN21	REAL300004714253	1	53	0.0	-59.34	394.35	9.90	-49.44
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=CC2=C1NC(=O)C=C2	REAL300004714254	0	52	0.0	-61.77	396.60	8.89	-52.88
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=CC2=C1NC(=O)C=C2	REAL300004714254	1	52	0.0	-58.17	392.92	9.79	-48.38
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CN=CC(OCCOC)=C1	REAL300004714255	0	56	0.0	-58.26	420.23	7.00	-51.26
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CN=CC(OCCOC)=C1	REAL300004714255	1	56	0.0	-60.84	420.55	7.15	-53.69
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=C(S(=O)(=O)NC)N=C1	REAL300004714256	0	53	0.0	-64.61	412.88	3.57	-61.04
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=C(S(=O)(=O)NC)N=C1	REAL300004714256	1	53	0.0	-54.54	410.91	4.79	-49.75
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=C(S(N)(=O)=O)N=C1	REAL300004714257	0	50	0.0	-71.02	380.66	1.82	-69.20
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=C(S(N)(=O)=O)N=C1	REAL300004714257	1	50	0.0	-65.26	389.97	2.33	-62.93
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1CC1(C)C(C)C	REAL300004714258	0	55	0.0	-51.78	383.78	10.40	-41.38
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1CC1(C)C(C)C	REAL300004714258	1	55	0.0	-50.12	383.88	10.53	-39.59
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC(C)(O)C1CC1	REAL300004714259	0	53	0.0	-45.31	384.61	8.94	-36.37
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC(C)(O)C1CC1	REAL300004714259	1	53	0.0	-46.15	377.07	9.80	-36.35
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC1(O)CCC1	REAL300004714260	0	50	0.0	-52.74	364.81	7.53	-45.21
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC1(O)CCC1	REAL300004714260	1	50	0.0	-53.20	363.63	7.66	-45.54
CCC(O)C(C)C(=O)N(CCC(=O)[O-])CC1CCC[N@@H+]1CC	REAL300004714261	0	52	0.0	-46.57	362.05	8.39	-38.18
CCC(O)C(C)C(=O)N(CCC(=O)[O-])CC1CCC[N@H+]1CC	REAL300004714261	1	52	0.0	-52.78	385.43	6.81	-45.97
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=C(OC)C(C2CC2)=C1	REAL300004714262	0	57	0.0	-52.98	417.39	10.85	-42.13
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=C(OC)C(C2CC2)=C1	REAL300004714262	1	57	0.0	-56.82	426.96	11.15	-45.67
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC(C)COC	REAL300004714263	0	52	0.0	-46.54	384.52	8.65	-37.89
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC(C)COC	REAL300004714263	1	52	0.0	-47.48	382.21	9.16	-38.32
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CCC1=NC(CSC)=NO1	REAL300004714264	0	54	0.0	-54.17	431.23	8.77	-45.40
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CCC1=NC(CSC)=NO1	REAL300004714264	1	54	0.0	-52.31	427.68	9.26	-43.05
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=C(OC2CC2)C=C1OC	REAL300004714265	0	58	0.0	-53.03	427.18	10.55	-42.48
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=C(OC2CC2)C=C1OC	REAL300004714265	1	58	0.0	-52.79	427.72	10.77	-42.02
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=C(OC2=CC=CC=C2)C=N1	REAL300004714266	0	56	0.0	-57.81	427.58	12.11	-45.70
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=C(OC2=CC=CC=C2)C=N1	REAL300004714266	1	56	0.0	-48.54	422.10	12.42	-36.12
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=C(OC(C)(C)C)C=N1	REAL300004714267	0	58	0.0	-54.91	419.47	10.13	-44.78
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=C(OC(C)(C)C)C=N1	REAL300004714267	1	58	0.0	-45.11	413.31	10.48	-34.63
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CCC1=CC=NC(C)=N1	REAL300004714268	0	53	0.0	-51.84	405.77	9.95	-41.89
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CCC1=CC=NC(C)=N1	REAL300004714268	1	53	0.0	-53.65	402.38	10.58	-43.07
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CCCCC1=NNN=C1	REAL300004714269	0	54	0.0	-49.76	411.73	8.74	-41.02
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CCCCC1=NNN=C1	REAL300004714269	1	54	0.0	-51.90	408.17	9.23	-42.67
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CCCCC1=CNN=N1	REAL300004714269	1	54	0.0	-53.04	411.83	8.82	-44.22
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CCCCC1=CNN=N1	REAL300004714269	1	54	0.0	-59.88	407.97	8.02	-51.86
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC1=CC(Cl)=CC2=C1OCC2	REAL300004714270	0	54	0.0	-52.52	424.47	11.16	-41.36
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC1=CC(Cl)=CC2=C1OCC2	REAL300004714270	1	54	0.0	-49.41	421.54	12.12	-37.29
CCC1=CC(C(=O)N(CCC(=O)[O-])CC2CCC[N@H+]2CC)=C(C)N=N1	REAL300004714272	0	53	0.0	-58.87	406.90	9.10	-49.77
CCC1=CC(C(=O)N(CCC(=O)[O-])CC2CCC[N@@H+]2CC)=C(C)N=N1	REAL300004714272	1	53	0.0	-56.18	395.42	9.69	-46.49
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CN(CC2(C)COC2)N=N1	REAL300004714273	0	56	0.0	-58.88	417.65	8.25	-50.63
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CN(CC2(C)COC2)N=N1	REAL300004714273	1	56	0.0	-57.56	411.98	7.72	-49.84
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CN(C(C)C)C=N1	REAL300004714274	0	52	0.0	-57.80	396.76	11.68	-46.12
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CN(C(C)C)C=N1	REAL300004714274	1	52	0.0	-50.47	389.92	12.38	-38.09
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CN=CC(N2C=CN=N2)=C1	REAL300004714276	0	51	0.0	-58.34	387.72	7.43	-50.91
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CN=CC(N2C=CN=N2)=C1	REAL300004714276	1	51	0.0	-61.05	396.76	7.80	-53.25
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CN=CS1	REAL300004714277	0	42	0.0	-51.60	324.79	6.40	-45.20
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CN=CS1	REAL300004714277	1	42	0.0	-45.08	323.92	7.55	-37.53
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C(Br)C(C)(C)C	REAL300004714278	0	51	0.0	-50.73	384.87	10.05	-40.68
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C(Br)C(C)(C)C	REAL300004714278	1	51	0.0	-48.80	375.43	10.65	-38.15
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CCN1N=C(C)C=C1C	REAL300004714279	0	55	0.0	-49.24	418.48	10.37	-38.87
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CCN1N=C(C)C=C1C	REAL300004714279	1	55	0.0	-49.63	414.02	10.83	-38.80
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CNS(=O)(=O)C1=CC=CN=C1	REAL300004714280	0	53	0.0	-53.80	424.66	5.14	-48.66
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CNS(=O)(=O)C1=CC=CN=C1	REAL300004714280	1	53	0.0	-53.90	420.13	5.55	-48.35
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC1=CC=NC=C1	REAL300004714281	0	48	0.0	-45.51	358.45	9.13	-36.38
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC1=CC=NC=C1	REAL300004714281	1	48	0.0	-52.71	365.95	9.10	-43.61
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC2=C(N1)SC=C2	REAL300004714282	0	47	0.0	-54.83	362.73	9.45	-45.38
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC2=C(N1)SC=C2	REAL300004714282	1	47	0.0	-48.08	362.26	10.68	-37.40
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=NN(C2=NN=CN2)C(C)=N1	REAL300004714283	0	51	0.0	-61.05	389.91	12.30	-48.75
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=NN(C2=NN=CN2)C(C)=N1	REAL300004714283	1	51	0.0	-54.36	395.64	13.50	-40.86
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=NN(C2=NNC=N2)C(C)=N1	REAL300004714283	1	51	0.0	-66.61	394.29	11.99	-54.62
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=NN(C2=NNC=N2)C(C)=N1	REAL300004714283	1	51	0.0	-58.61	394.69	13.40	-45.21
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=C(N2C=CN=C2)N=C1	REAL300004714284	0	52	0.0	-61.80	393.29	10.99	-50.81
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=C(N2C=CN=C2)N=C1	REAL300004714284	1	52	0.0	-61.29	392.64	10.98	-50.31
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CNN=C1C	REAL300004714285	0	46	0.0	-52.25	340.40	6.58	-45.67
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CNN=C1C	REAL300004714285	1	46	0.0	-59.67	349.36	7.76	-51.91
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CN=C2ON=C(C)C2=C1	REAL300004714286	0	50	0.0	-61.90	378.58	6.74	-55.16
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CN=C2ON=C(C)C2=C1	REAL300004714286	1	50	0.0	-61.37	377.99	6.71	-54.66
CCCN(CC)C1=CC=C(C(=O)N(CCC(=O)[O-])CC2CCC[N@@H+]2CC)C=C1	REAL300004714287	0	63	0.0	-55.79	464.77	12.80	-42.99
CCCN(CC)C1=CC=C(C(=O)N(CCC(=O)[O-])CC2CCC[N@H+]2CC)C=C1	REAL300004714287	1	63	0.0	-47.53	462.06	13.10	-34.43
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1CCCN1C	REAL300004714288	1	51	0.0	-43.28	356.10	6.71	-36.57
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1CCCN1C	REAL300004714288	1	51	0.0	-49.30	355.75	7.29	-42.01
CCN(C1=CC=C(C(=O)N(CCC(=O)[O-])CC2CCC[N@@H+]2CC)C=C1)C(C)C	REAL300004714289	0	63	0.0	-56.02	453.40	12.33	-43.69
CCN(C1=CC=C(C(=O)N(CCC(=O)[O-])CC2CCC[N@H+]2CC)C=C1)C(C)C	REAL300004714289	1	63	0.0	-43.31	445.87	12.46	-30.85
CCOC1=CC(C=CC(=O)N(CCC(=O)[O-])CC2CCC[N@@H+]2CC)=CC=C1O	REAL300004714290	0	58	0.0	-49.70	442.95	10.45	-39.25
CCOC1=CC(C=CC(=O)N(CCC(=O)[O-])CC2CCC[N@H+]2CC)=CC=C1O	REAL300004714290	1	58	0.0	-55.66	443.24	9.15	-46.51
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=NON=C1C	REAL300004714291	0	44	0.0	-58.21	343.53	7.90	-50.31
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=NON=C1C	REAL300004714291	1	44	0.0	-49.43	329.68	7.83	-41.60
CCCN(C)C1=CC=C(C(=O)N(CCC(=O)[O-])CC2CCC[N@@H+]2CC)C=C1	REAL300004714292	0	60	0.0	-56.15	442.96	11.86	-44.29
CCCN(C)C1=CC=C(C(=O)N(CCC(=O)[O-])CC2CCC[N@H+]2CC)C=C1	REAL300004714292	1	60	0.0	-50.01	447.18	12.33	-37.68
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=CC(CN2C=NC=N2)=C1	REAL300004714293	0	55	0.0	-59.49	418.56	12.47	-47.02
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=CC(CN2C=NC=N2)=C1	REAL300004714293	1	55	0.0	-56.57	416.82	13.59	-42.98
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CN=C2C(=C1)N=NN2C	REAL300004714294	0	50	0.0	-58.85	382.66	7.13	-51.72
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CN=C2C(=C1)N=NN2C	REAL300004714294	1	50	0.0	-56.09	378.51	6.89	-49.20
C#CC1=CC=C(C(=O)N(CCC(=O)[O-])CC2CCC[N@H+]2CC)C=C1	REAL300004714295	0	48	0.0	-48.80	372.92	11.23	-37.57
C#CC1=CC=C(C(=O)N(CCC(=O)[O-])CC2CCC[N@@H+]2CC)C=C1	REAL300004714295	1	48	0.0	-49.61	366.85	11.78	-37.83
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=NNN=C1C	REAL300004714296	0	45	0.0	-55.27	346.11	6.28	-48.99
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=NNN=C1C	REAL300004714296	1	45	0.0	-48.74	339.32	7.03	-41.71
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C(C)N1C=NC=N1	REAL300004714297	0	48	0.0	-54.96	358.91	9.38	-45.58
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C(C)N1C=NC=N1	REAL300004714297	1	48	0.0	-56.59	358.43	10.39	-46.20
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=CC(C2=NNC=N2)=C1	REAL300004714298	0	52	0.0	-59.82	398.67	10.40	-49.42
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=CC(C2=NNC=N2)=C1	REAL300004714298	1	52	0.0	-57.23	394.59	10.22	-47.01
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=CC(C2=NN=CN2)=C1	REAL300004714298	1	52	0.0	-57.73	393.57	10.58	-47.15
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=CC(C2=NN=CN2)=C1	REAL300004714298	1	52	0.0	-69.05	391.84	11.70	-57.35
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC(C)=C(Cl)C=C1C	REAL300004714299	0	52	0.0	-53.37	410.53	11.69	-41.68
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC(C)=C(Cl)C=C1C	REAL300004714299	1	52	0.0	-48.74	400.53	12.36	-36.38
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CN=C2C(=C1)N=CN2C	REAL300004714300	0	51	0.0	-60.80	383.53	9.82	-50.98
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CN=C2C(=C1)N=CN2C	REAL300004714300	1	51	0.0	-60.39	382.89	9.77	-50.62
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CCC1=NC=CN1	REAL300004714301	0	49	0.0	-50.59	374.32	8.80	-41.79
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CCC1=NC=CN1	REAL300004714301	1	49	0.0	-55.51	370.78	9.28	-46.23
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CSC(NC2CC2)=N1	REAL300004714302	0	51	0.0	-53.53	405.45	9.95	-43.58
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CSC(NC2CC2)=N1	REAL300004714302	1	51	0.0	-54.07	397.54	9.54	-44.53
CCCC(OC)C(=O)N(CCC(=O)[O-])CC1CCC[N@@H+]1CC	REAL300004714303	0	52	0.0	-76.96	374.19	8.59	-68.37
CCCC(OC)C(=O)N(CCC(=O)[O-])CC1CCC[N@H+]1CC	REAL300004714303	1	52	0.0	-52.68	381.22	8.96	-43.72
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=C2N=C(C)N(C)C2=C1	REAL300004714304	0	55	0.0	-62.19	407.56	10.50	-51.69
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=C2N=C(C)N(C)C2=C1	REAL300004714304	1	55	0.0	-57.40	407.22	11.68	-45.72
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC(C)N1C=CC(C)=N1	REAL300004714305	0	55	0.0	-53.72	412.25	10.19	-43.53
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC(C)N1C=CC(C)=N1	REAL300004714305	1	55	0.0	-48.77	409.96	10.72	-38.05
CCNC1=NC(C(=O)N(CCC(=O)[O-])CC2CCC[N@@H+]2CC)=CS1	REAL300004714306	0	50	0.0	-47.21	388.01	9.89	-37.32
CCNC1=NC(C(=O)N(CCC(=O)[O-])CC2CCC[N@H+]2CC)=CS1	REAL300004714306	1	50	0.0	-46.21	387.73	9.53	-36.68
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=NSC2=CC=C(C)C=C21	REAL300004714307	0	51	0.0	-58.19	401.75	11.46	-46.73
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=NSC2=CC=C(C)C=C21	REAL300004714307	1	51	0.0	-51.65	393.96	12.25	-39.40
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=C(C)OC(S(N)(=O)=O)=C1	REAL300004714308	0	51	0.0	-61.78	402.97	3.61	-58.17
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=C(C)OC(S(N)(=O)=O)=C1	REAL300004714308	1	51	0.0	-60.04	406.18	4.79	-55.25
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)COCC1=CC=CC(Cl)=C1	REAL300004714309	0	53	0.0	-47.87	424.57	12.09	-35.78
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)COCC1=CC=CC(Cl)=C1	REAL300004714309	1	53	0.0	-53.99	421.12	11.43	-42.56
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=COC(C2CCOCC2)=N1	REAL300004714310	0	56	0.0	-56.33	425.68	7.86	-48.47
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=COC(C2CCOCC2)=N1	REAL300004714310	1	56	0.0	-47.35	411.53	7.86	-39.49
CCC1=NC(C2=CC=C(C(=O)N(CCC(=O)[O-])CC3CCC[N@H+]3CC)C=C2)=NN1	REAL300004714311	0	58	0.0	-55.86	451.03	11.57	-44.29
CCC1=NC(C2=CC=C(C(=O)N(CCC(=O)[O-])CC3CCC[N@@H+]3CC)C=C2)=NN1	REAL300004714311	1	58	0.0	-56.10	443.58	11.98	-44.12
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC1CCCS(=O)(=O)C1	REAL300004714312	0	55	0.0	-59.09	410.24	6.87	-52.22
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC1CCCS(=O)(=O)C1	REAL300004714312	1	55	0.0	-57.56	403.08	6.75	-50.81
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CN(C2CCOCC2)N=N1	REAL300004714313	0	56	0.0	-54.38	415.21	8.36	-46.02
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CN(C2CCOCC2)N=N1	REAL300004714313	1	56	0.0	-53.54	409.51	7.82	-45.72
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC1CCOC(C(C)C)C1	REAL300004714314	0	62	0.0	-52.42	440.83	10.68	-41.74
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC1CCOC(C(C)C)C1	REAL300004714314	1	62	0.0	-52.71	434.13	10.47	-42.24
CCC1CC(CC(=O)N(CCC(=O)[O-])CC2CCC[N@@H+]2CC)CCO1	REAL300004714315	0	59	0.0	-51.82	423.71	10.15	-41.67
CCC1CC(CC(=O)N(CCC(=O)[O-])CC2CCC[N@H+]2CC)CCO1	REAL300004714315	1	59	0.0	-52.21	424.70	10.06	-42.15
CCC1CC(C(=O)N(CCC(=O)[O-])CC2CCC[N@@H+]2CC)CCO1	REAL300004714316	0	56	0.0	-52.98	401.99	9.22	-43.76
CCC1CC(C(=O)N(CCC(=O)[O-])CC2CCC[N@H+]2CC)CCO1	REAL300004714316	1	56	0.0	-75.98	392.00	8.51	-67.47
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CN=C(C2CC2)N=C1N	REAL300004714317	0	53	0.0	-61.17	394.84	7.78	-53.39
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CN=C(C2CC2)N=C1N	REAL300004714317	1	53	0.0	-52.84	397.02	9.21	-43.63
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=C2CCCC2=CO1	REAL300004714318	0	50	0.0	-55.98	372.86	9.89	-46.09
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=C2CCCC2=CO1	REAL300004714318	1	50	0.0	-48.49	372.83	11.07	-37.42
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=C2CCOCC2=CO1	REAL300004714319	0	51	0.0	-55.47	386.41	8.42	-47.05
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=C2CCOCC2=CO1	REAL300004714319	1	51	0.0	-49.34	379.70	9.28	-40.06
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C(OC)C1=CN(C)N=C1	REAL300004714320	0	53	0.0	-50.83	401.32	8.29	-42.54
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C(OC)C1=CN(C)N=C1	REAL300004714320	1	53	0.0	-46.30	381.84	8.42	-37.88
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC1=CC=C(O)C(OC)=C1	REAL300004714321	0	54	0.0	-47.01	403.81	8.03	-38.98
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC1=CC=C(O)C(OC)=C1	REAL300004714321	1	54	0.0	-55.29	405.18	7.56	-47.73
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC1=CC=C(O)C(F)=C1	REAL300004714322	0	50	0.0	-45.32	380.82	8.13	-37.19
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC1=CC=C(O)C(F)=C1	REAL300004714322	1	50	0.0	-52.23	384.74	8.92	-43.31
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C(O)C1CCCCC1	REAL300004714323	0	56	0.0	-74.66	387.60	7.88	-66.78
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C(O)C1CCCCC1	REAL300004714323	1	56	0.0	-52.37	397.41	7.57	-44.80
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC1CCC(C)CC1	REAL300004714324	0	58	0.0	-49.13	412.60	11.68	-37.45
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC1CCC(C)CC1	REAL300004714324	1	58	0.0	-47.23	400.75	12.30	-34.93
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CCCCC1	REAL300004714325	0	50	0.0	-51.34	351.36	9.66	-41.68
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CCCCC1	REAL300004714325	1	50	0.0	-46.35	352.61	10.68	-35.67
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=NOC(C2=CC=NC=C2)=C1	REAL300004714326	0	51	0.0	-59.94	403.87	9.94	-50.00
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=NOC(C2=CC=NC=C2)=C1	REAL300004714326	1	51	0.0	-60.89	394.77	9.64	-51.25
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CS(C)(=O)=O	REAL300004714327	0	45	0.0	-52.62	355.87	5.37	-47.25
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CS(C)(=O)=O	REAL300004714327	1	45	0.0	-52.97	349.31	5.87	-47.10
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC1=CC=CC(O)=C1	REAL300004714328	0	50	0.0	-47.18	384.57	8.46	-38.72
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC1=CC=CC(O)=C1	REAL300004714328	1	50	0.0	-54.11	375.95	7.58	-46.53
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C(O)CCC1=CC=CC=C1	REAL300004714329	0	56	0.0	-54.90	411.40	9.49	-45.41
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C(O)CCC1=CC=CC=C1	REAL300004714329	1	56	0.0	-76.59	415.91	9.57	-67.02
C#CCCCCC(=O)N(CCC(=O)[O-])CC1CCC[N@H+]1CC	REAL300004714330	0	50	0.0	-47.00	383.81	11.18	-35.82
C#CCCCCC(=O)N(CCC(=O)[O-])CC1CCC[N@@H+]1CC	REAL300004714330	1	50	0.0	-47.89	380.25	11.66	-36.23
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=C2OC(F)(F)OC2=C1	REAL300004714331	0	49	0.0	-51.49	379.54	8.50	-42.99
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=C2OC(F)(F)OC2=C1	REAL300004714331	1	49	0.0	-56.98	389.04	8.79	-48.19
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CN=CC(C)=C1	REAL300004714332	0	48	0.0	-61.62	358.23	8.41	-53.21
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CN=CC(C)=C1	REAL300004714332	1	48	0.0	-52.71	356.94	8.33	-44.38
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CN=C(C2=CC=CC=N2)S1	REAL300004714334	0	51	0.0	-59.21	399.55	8.38	-50.83
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CN=C(C2=CC=CC=N2)S1	REAL300004714334	1	51	0.0	-52.28	400.21	9.69	-42.59
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=C(N2C=CN=C2)N=N1	REAL300004714335	0	51	0.0	-67.07	391.38	10.78	-56.29
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=C(N2C=CN=C2)N=N1	REAL300004714335	1	51	0.0	-61.70	391.94	12.10	-49.60
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=C(NC2=CC=NC=C2)C=C1	REAL300004714336	1	57	0.0	-46.69	424.57	10.45	-36.24
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=C(NC2=CC=NC=C2)C=C1	REAL300004714336	1	57	0.0	-53.57	423.45	11.04	-42.53
CCOCCS(=O)(=O)NCC(=O)N(CCC(=O)[O-])CC1CCC[N@@H+]1CC	REAL300004714337	0	57	0.0	-58.20	443.39	3.90	-54.30
CCOCCS(=O)(=O)NCC(=O)N(CCC(=O)[O-])CC1CCC[N@H+]1CC	REAL300004714337	1	57	0.0	-55.96	446.84	4.56	-51.40
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=NC=CN2C=C(C)N=C12	REAL300004714338	0	51	0.0	-59.44	387.44	10.47	-48.97
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=NC=CN2C=C(C)N=C12	REAL300004714338	1	51	0.0	-51.25	387.21	11.59	-39.66
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CN=CC(N2CCOCC2)=C1	REAL300004714339	0	58	0.0	-59.80	422.62	6.49	-53.31
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CN=CC(N2CCOCC2)=C1	REAL300004714339	1	58	0.0	-57.40	418.85	6.28	-51.12
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1CC12CCOC2	REAL300004714340	0	51	0.0	-52.50	375.02	8.40	-44.10
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1CC12CCOC2	REAL300004714340	1	51	0.0	-45.46	369.27	9.42	-36.04
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=NC2=CC=CC=C2C(N(C)C)=C1	REAL300004714341	0	59	0.0	-57.75	443.14	11.44	-46.31
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=NC2=CC=CC=C2C(N(C)C)=C1	REAL300004714341	1	59	0.0	-50.33	436.78	12.19	-38.14
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=C(OC2CCOC2)C=C1	REAL300004714342	0	58	0.0	-55.53	424.56	9.06	-46.47
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=C(OC2CCOC2)C=C1	REAL300004714342	1	58	0.0	-56.33	433.74	9.38	-46.95
CCCC1=C(C(=O)N(CCC(=O)[O-])CC2CCC[N@@H+]2CC)C=CN1	REAL300004714343	0	53	0.0	-60.59	385.60	10.42	-50.17
CCCC1=C(C(=O)N(CCC(=O)[O-])CC2CCC[N@H+]2CC)C=CN1	REAL300004714343	1	53	0.0	-47.29	400.76	10.36	-36.93
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CCC1=CC=CC(N(C)C)=C1	REAL300004714344	0	60	0.0	-48.56	447.46	12.53	-36.03
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CCC1=CC=CC(N(C)C)=C1	REAL300004714344	1	60	0.0	-49.72	443.91	13.02	-36.70
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC1=CON=C1	REAL300004714345	0	45	0.0	-47.84	347.56	8.69	-39.15
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC1=CON=C1	REAL300004714345	1	45	0.0	-48.63	344.30	9.17	-39.46
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C(C)N(C)CC(F)(F)F	REAL300004714346	0	53	0.0	-79.33	384.87	7.01	-72.32
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C(C)N(C)CC(F)(F)F	REAL300004714346	1	53	0.0	-79.34	392.77	7.40	-71.94
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1CCC(N2CCOCC2)CC1	REAL300004714347	1	65	0.0	-61.77	444.86	8.50	-53.27
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1CCC(N2CCOCC2)CC1	REAL300004714347	1	65	0.0	-65.73	441.53	9.04	-56.69
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC(F)=CC2=NNN=C21	REAL300004714348	0	48	0.0	-54.31	374.43	7.10	-47.21
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC(F)=CC2=NNN=C21	REAL300004714348	1	48	0.0	-53.85	372.14	8.03	-45.82
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=C2NN=NC2=CC(F)=C1	REAL300004714348	1	48	0.0	-56.49	371.16	6.80	-49.69
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=C2NN=NC2=CC(F)=C1	REAL300004714348	1	48	0.0	-54.05	365.73	6.63	-47.42
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC1=CN=CN1CC1=CC=CC=C1	REAL300004714349	0	59	0.0	-48.64	448.61	14.00	-34.64
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC1=CN=CN1CC1=CC=CC=C1	REAL300004714349	1	59	0.0	-58.87	440.65	14.47	-44.40
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C(CO)C1=CC=CC=C1	REAL300004714350	0	53	0.0	-74.18	385.97	7.22	-66.96
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C(CO)C1=CC=CC=C1	REAL300004714350	1	53	0.0	-55.95	397.97	7.71	-48.24
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=C(O)C(F)=C1	REAL300004714351	1	47	0.0	-61.68	360.85	6.88	-54.80
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=C(O)C(F)=C1	REAL300004714351	1	47	0.0	-49.02	362.28	7.86	-41.16
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C(O)C1=CC=C(Cl)C=C1	REAL300004714352	0	50	0.0	-52.85	388.49	8.73	-44.12
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C(O)C1=CC=C(Cl)C=C1	REAL300004714352	1	50	0.0	-53.02	389.31	8.69	-44.33
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C(O)CCSC	REAL300004714353	0	50	0.0	-53.98	380.65	7.23	-46.75
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C(O)CCSC	REAL300004714353	1	50	0.0	-71.02	379.24	7.00	-64.02
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=C(F)C2=CC=CC=C12	REAL300004714354	0	52	0.0	-57.39	396.23	11.80	-45.59
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=C(F)C2=CC=CC=C12	REAL300004714354	1	52	0.0	-51.25	392.78	12.95	-38.30
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=C(C)C=C1Cl	REAL300004714355	0	49	0.0	-50.21	370.46	10.27	-39.94
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=C(C)C=C1Cl	REAL300004714355	1	49	0.0	-50.60	374.98	10.48	-40.12
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CCCC(C)C	REAL300004714356	0	54	0.0	-45.16	395.41	11.02	-34.14
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CCCC(C)C	REAL300004714356	1	54	0.0	-45.71	392.05	11.65	-34.06
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C(C)C1=CC=C(CC(C)C)C=C1	REAL300004714357	0	64	0.0	-77.14	452.08	12.93	-64.21
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C(C)C1=CC=C(CC(C)C)C=C1	REAL300004714357	1	64	0.0	-47.05	461.97	14.67	-32.38
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=CC2=CC(O)=CC=C21	REAL300004714358	0	53	0.0	-56.55	411.77	9.40	-47.15
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=CC2=CC(O)=CC=C21	REAL300004714358	1	53	0.0	-52.30	399.11	9.98	-42.32
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC(C)=CS1	REAL300004714359	0	46	0.0	-51.25	358.88	9.16	-42.09
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC(C)=CS1	REAL300004714359	1	46	0.0	-45.52	352.15	10.01	-35.51
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CCCN1C=NC2=CC=CC=C21	REAL300004714360	0	58	0.0	-53.21	443.61	13.55	-39.66
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CCCN1C=NC2=CC=CC=C21	REAL300004714360	1	58	0.0	-53.45	440.23	14.18	-39.27
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC(OC)=C(O)C(OC)=C1	REAL300004714361	0	55	0.0	-47.56	409.33	7.03	-40.53
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC(OC)=C(O)C(OC)=C1	REAL300004714361	1	55	0.0	-55.32	417.01	7.69	-47.63
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1CC2=CC=CC=C2C1	REAL300004714362	0	53	0.0	-49.25	382.53	12.42	-36.83
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1CC2=CC=CC=C2C1	REAL300004714362	1	53	0.0	-76.34	379.39	11.03	-65.31
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=C(C(F)(F)F)C=C1O	REAL300004714363	0	50	0.0	-53.41	381.37	8.41	-45.00
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=C(C(F)(F)F)C=C1O	REAL300004714363	1	50	0.0	-53.34	388.30	8.66	-44.68
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1CCC(C(F)(F)F)CC1	REAL300004714364	0	55	0.0	-47.12	406.11	11.32	-35.80
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1CCC(C(F)(F)F)CC1	REAL300004714364	1	55	0.0	-49.05	399.75	11.82	-37.23
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C(C)NS(C)(=O)=O	REAL300004714365	0	50	0.0	-58.35	378.35	3.41	-54.94
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C(C)NS(C)(=O)=O	REAL300004714365	1	50	0.0	-62.58	375.41	3.33	-59.25
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC(C)(C)O	REAL300004714366	0	49	0.0	-51.80	351.16	6.46	-45.34
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC(C)(C)O	REAL300004714366	1	49	0.0	-42.81	345.66	7.22	-35.59
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)[C@H](O)C1=CC=CC=C1Cl	REAL300004714367	0	50	0.0	-54.47	381.75	7.79	-46.68
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)[C@H](O)C1=CC=CC=C1Cl	REAL300004714367	1	50	0.0	-50.82	370.64	8.59	-42.23
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC1=CC(C)=NO1	REAL300004714368	0	48	0.0	-51.31	370.47	9.50	-41.81
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC1=CC(C)=NO1	REAL300004714368	1	48	0.0	-55.54	361.88	8.63	-46.91
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC1=CN=CN1	REAL300004714369	0	46	0.0	-48.60	352.91	8.79	-39.81
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC1=CN=CN1	REAL300004714369	1	46	0.0	-49.10	347.17	9.20	-39.90
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC1=CC=C(C(C)(C)C)C=C1	REAL300004714370	0	61	0.0	-46.54	449.74	13.63	-32.91
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC1=CC=C(C(C)(C)C)C=C1	REAL300004714370	1	61	0.0	-47.58	443.64	14.02	-33.56
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)[C@@H](C)OCC1=CC=CC=C1	REAL300004714371	0	56	0.0	-54.75	418.29	11.37	-43.38
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)[C@@H](C)OCC1=CC=CC=C1	REAL300004714371	1	56	0.0	-49.26	420.94	12.39	-36.87
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC(Cl)=C(N)C(Cl)=C1	REAL300004714372	0	48	0.0	-45.80	386.54	9.15	-36.65
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC(Cl)=C(N)C(Cl)=C1	REAL300004714372	1	48	0.0	-46.91	384.02	9.48	-37.43
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1CCC(O)CC1	REAL300004714373	0	53	0.0	-47.56	377.75	7.20	-40.36
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1CCC(O)CC1	REAL300004714373	1	53	0.0	-52.13	377.55	6.66	-45.47
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=NN(C)N=C1	REAL300004714374	0	45	0.0	-48.98	342.00	7.33	-41.65
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=NN(C)N=C1	REAL300004714374	1	45	0.0	-45.98	336.48	6.80	-39.18
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC(C)=NC2=NNC(C)=C21	REAL300004714375	0	54	0.0	-66.25	407.44	8.82	-57.43
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC(C)=NC2=NNC(C)=C21	REAL300004714375	1	54	0.0	-66.74	405.65	8.58	-58.16
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC(C(F)(F)F)=NN1	REAL300004714376	0	46	0.0	-49.29	359.76	8.56	-40.73
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC(C(F)(F)F)=NN1	REAL300004714376	1	46	0.0	-58.21	362.01	8.63	-49.58
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=NNC(C(F)(F)F)=C1	REAL300004714376	1	46	0.0	-47.51	365.28	8.61	-38.90
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=NNC(C(F)(F)F)=C1	REAL300004714376	1	46	0.0	-53.96	365.77	7.69	-46.27
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC1=CN2C=CC=C(C)C2=N1	REAL300004714377	0	55	0.0	-53.17	420.89	12.51	-40.66
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC1=CN2C=CC=C(C)C2=N1	REAL300004714377	1	55	0.0	-48.78	416.86	13.06	-35.72
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CCCN1C=CN=C1C	REAL300004714378	0	55	0.0	-51.27	416.44	11.34	-39.93
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CCCN1C=CN=C1C	REAL300004714378	1	55	0.0	-51.56	413.15	11.97	-39.59
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CCCCN1CCOCC1	REAL300004714379	0	61	0.0	-44.17	434.92	7.97	-36.20
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CCCCN1CCOCC1	REAL300004714379	1	61	0.0	-47.83	441.32	8.86	-38.97
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CSC(C)=C1	REAL300004714380	0	46	0.0	-52.41	353.31	9.25	-43.16
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CSC(C)=C1	REAL300004714380	1	46	0.0	-51.77	352.44	9.21	-42.56
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1CC2COCC(C1)C2=O	REAL300004714381	0	56	0.0	-78.48	389.22	9.25	-69.23
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1CC2COCC(C1)C2=O	REAL300004714381	1	56	0.0	-52.05	386.77	10.37	-41.68
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CCCCCC1	REAL300004714382	0	53	0.0	-49.75	372.06	10.34	-39.41
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CCCCCC1	REAL300004714382	1	53	0.0	-46.51	377.16	11.55	-34.96
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)[C@H]1CCCN1C	REAL300004714383	1	51	0.0	-45.17	367.39	7.43	-37.74
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)[C@H]1CCCN1C	REAL300004714383	1	51	0.0	-52.70	368.82	7.04	-45.66
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C(O)C(C)(C)O	REAL300004714384	0	50	0.0	-76.65	353.79	3.59	-73.06
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C(O)C(C)(C)O	REAL300004714384	1	50	0.0	-46.79	349.40	4.54	-42.25
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1CCCC1(C)C	REAL300004714385	0	55	0.0	-49.00	387.35	10.63	-38.37
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1CCCC1(C)C	REAL300004714385	1	55	0.0	-47.11	380.62	11.25	-35.86
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=C(C)C=NN1C	REAL300004714386	0	49	0.0	-57.62	381.65	8.60	-49.02
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=C(C)C=NN1C	REAL300004714386	1	49	0.0	-49.80	354.67	8.02	-41.78
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C(C)=C1CCCC1	REAL300004714387	0	53	0.0	-49.87	367.92	10.32	-39.55
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C(C)=C1CCCC1	REAL300004714387	1	53	0.0	-46.48	370.45	11.35	-35.13
CC=C(C=CC(=O)N(CCC(=O)[O-])CC1CCC[N@H+]1CC)CC	REAL300004714388	0	53	0.0	-52.36	396.26	10.81	-41.55
CC=C(C=CC(=O)N(CCC(=O)[O-])CC1CCC[N@@H+]1CC)CC	REAL300004714388	1	53	0.0	-51.13	390.53	10.76	-40.37
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC(C)(C)OC	REAL300004714389	0	52	0.0	-51.45	366.42	8.46	-42.99
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC(C)(C)OC	REAL300004714389	1	52	0.0	-48.24	374.01	10.00	-38.24
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1CCCCS1	REAL300004714390	0	50	0.0	-45.69	371.96	10.91	-34.78
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1CCCCS1	REAL300004714390	1	50	0.0	-70.91	368.89	9.65	-61.26
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC1(C)CCCC1	REAL300004714391	0	55	0.0	-52.23	380.26	10.29	-41.94
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC1(C)CCCC1	REAL300004714391	1	55	0.0	-51.51	386.66	10.68	-40.83
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CSC(=O)N1	REAL300004714392	0	43	0.0	-58.36	343.59	5.57	-52.79
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CSC(=O)N1	REAL300004714392	1	43	0.0	-53.74	335.44	5.24	-48.50
CCC(C)=C(C)C(=O)N(CCC(=O)[O-])CC1CCC[N@H+]1CC	REAL300004714393	0	52	0.0	-51.67	376.67	9.97	-41.70
CCC(C)=C(C)C(=O)N(CCC(=O)[O-])CC1CCC[N@@H+]1CC	REAL300004714393	1	52	0.0	-46.83	379.30	10.85	-35.98
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C(O)C1CCC1	REAL300004714394	0	50	0.0	-73.43	352.04	6.61	-66.82
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C(O)C1CCC1	REAL300004714394	1	50	0.0	-49.02	357.55	8.61	-40.41
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C(CC(C)C)OC	REAL300004714395	0	55	0.0	-53.93	389.54	9.30	-44.63
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C(CC(C)C)OC	REAL300004714395	1	55	0.0	-52.86	380.47	8.85	-44.01
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=NSC(C)=C1	REAL300004714396	0	45	0.0	-55.58	358.08	9.11	-46.47
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=NSC(C)=C1	REAL300004714396	1	45	0.0	-49.20	351.74	9.80	-39.40
CCC1=NOC=C1C(=O)N(CCC(=O)[O-])CC1CCC[N@H+]1CC	REAL300004714397	0	48	0.0	-51.90	372.71	9.30	-42.60
CCC1=NOC=C1C(=O)N(CCC(=O)[O-])CC1CCC[N@@H+]1CC	REAL300004714397	1	48	0.0	-52.56	365.52	9.76	-42.80
CCN1N=NC=C1C(=O)N(CCC(=O)[O-])CC1CCC[N@@H+]1CC	REAL300004714398	0	48	0.0	-58.63	349.28	6.47	-52.16
CCN1N=NC=C1C(=O)N(CCC(=O)[O-])CC1CCC[N@H+]1CC	REAL300004714398	1	48	0.0	-59.20	362.31	6.92	-52.28
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=C(C)C(C)=CO1	REAL300004714399	0	49	0.0	-54.55	373.47	9.71	-44.84
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=C(C)C(C)=CO1	REAL300004714399	1	49	0.0	-55.79	364.45	9.42	-46.37
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1CCC(C)(C)C1	REAL300004714400	0	55	0.0	-45.93	395.40	11.11	-34.82
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1CCC(C)(C)C1	REAL300004714400	1	55	0.0	-46.99	390.60	11.67	-35.32
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C=C1CCC(C)C1	REAL300004714401	0	53	0.0	-51.97	386.08	10.92	-41.05
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C=C1CCC(C)C1	REAL300004714401	1	53	0.0	-45.65	387.26	12.10	-33.55
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC(C)(C)C1CC1	REAL300004714402	0	55	0.0	-42.77	379.29	11.01	-31.76
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC(C)(C)C1CC1	REAL300004714402	1	55	0.0	-46.36	378.95	11.69	-34.67
C#CC1=CN=CC(C(=O)N(CCC(=O)[O-])CC2CCC[N@H+]2CC)=C1	REAL300004714404	0	47	0.0	-61.20	364.36	8.93	-52.27
C#CC1=CN=CC(C(=O)N(CCC(=O)[O-])CC2CCC[N@@H+]2CC)=C1	REAL300004714404	1	47	0.0	-55.18	362.81	8.87	-46.31
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C=C(C)C1=CC=CC=C1C	REAL300004714405	0	56	0.0	-54.18	413.94	12.40	-41.78
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C=C(C)C1=CC=CC=C1C	REAL300004714405	1	56	0.0	-53.12	419.15	12.72	-40.40
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C(C)OC1=CC=CN=C1	REAL300004714406	0	52	0.0	-53.22	391.33	9.37	-43.85
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C(C)OC1=CC=CN=C1	REAL300004714406	1	52	0.0	-55.06	382.51	8.94	-46.12
CCC1=NC(C(=O)N(CCC(=O)[O-])CC2CCC[N@H+]2CC)=NN1C1=CC=CC=C1	REAL300004714407	0	58	0.0	-62.12	447.13	12.68	-49.44
CCC1=NC(C(=O)N(CCC(=O)[O-])CC2CCC[N@@H+]2CC)=NN1C1=CC=CC=C1	REAL300004714407	1	58	0.0	-56.10	440.04	13.41	-42.69
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C(C)CCCOC	REAL300004714408	0	55	0.0	-49.42	402.51	9.32	-40.10
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C(C)CCCOC	REAL300004714408	1	55	0.0	-48.70	399.92	9.57	-39.13
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)COCCCOC	REAL300004714409	0	53	0.0	-48.42	405.31	8.42	-40.00
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)COCCCOC	REAL300004714409	1	53	0.0	-53.53	399.65	7.75	-45.78
CCC(SC)C(=O)N(CCC(=O)[O-])CC1CCC[N@@H+]1CC	REAL300004714410	0	49	0.0	-50.41	359.12	8.99	-41.42
CCC(SC)C(=O)N(CCC(=O)[O-])CC1CCC[N@H+]1CC	REAL300004714410	1	49	0.0	-51.98	361.16	9.02	-42.96
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CN=CC(C2=CC=C(C)C=C2)=C1	REAL300004714411	0	58	0.0	-57.74	430.94	11.61	-46.13
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CN=CC(C2=CC=C(C)C=C2)=C1	REAL300004714411	1	58	0.0	-58.52	440.02	11.98	-46.54
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC(C)N1C=CC=N1	REAL300004714412	0	52	0.0	-53.16	390.33	9.62	-43.54
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC(C)N1C=CC=N1	REAL300004714412	1	52	0.0	-54.48	383.44	10.10	-44.38
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=COC(C2CCC2)=N1	REAL300004714413	0	52	0.0	-56.75	390.66	8.71	-48.04
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=COC(C2CCC2)=N1	REAL300004714413	1	52	0.0	-51.04	391.06	9.81	-41.23
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C(O)C1=CC=C(Cl)C=C1F	REAL300004714414	0	50	0.0	-53.61	382.56	8.21	-45.40
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C(O)C1=CC=C(Cl)C=C1F	REAL300004714414	1	50	0.0	-55.73	392.79	8.33	-47.40
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=C(C2=CN(C)N=C2)O1	REAL300004714415	0	53	0.0	-54.77	417.15	9.98	-44.79
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=C(C2=CN(C)N=C2)O1	REAL300004714415	1	53	0.0	-55.20	410.33	9.62	-45.58
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=NOC(CN2C=CC=N2)=C1	REAL300004714418	0	52	0.0	-61.34	413.04	9.79	-51.55
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=NOC(CN2C=CC=N2)=C1	REAL300004714418	1	52	0.0	-63.41	403.94	9.46	-53.95
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CN(CC(F)(F)F)N=C1C	REAL300004714419	0	52	0.0	-51.14	407.86	9.41	-41.73
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CN(CC(F)(F)F)N=C1C	REAL300004714419	1	52	0.0	-54.50	409.46	10.40	-44.10
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1CC(C)CC2=C1NN=C2	REAL300004714420	0	56	0.0	-44.46	405.79	9.83	-34.63
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1CC(C)CC2=C1NN=C2	REAL300004714420	1	56	0.0	-52.66	401.76	9.91	-42.75
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1CC(C)CC2=CNN=C21	REAL300004714420	1	56	0.0	-55.75	404.79	9.27	-46.48
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1CC(C)CC2=CNN=C21	REAL300004714420	1	56	0.0	-56.59	404.34	9.22	-47.37
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1(C2=CC(C)=NO2)CC1	REAL300004714421	0	52	0.0	-58.70	399.50	10.11	-48.59
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1(C2=CC(C)=NO2)CC1	REAL300004714421	1	52	0.0	-57.82	386.50	9.57	-48.25
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CCC1=CNC(=O)C=C1	REAL300004714422	0	52	0.0	-56.04	400.35	9.03	-47.01
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CCC1=CNC(=O)C=C1	REAL300004714422	1	52	0.0	-59.90	396.00	9.49	-50.41
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC1=CC=C(OC)C=N1	REAL300004714423	0	52	0.0	-53.47	394.96	8.45	-45.02
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC1=CC=C(OC)C=N1	REAL300004714423	1	52	0.0	-47.13	391.33	9.57	-37.56
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CN=C(C)N1C	REAL300004714424	0	49	0.0	-61.64	368.47	8.81	-52.83
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CN=C(C)N1C	REAL300004714424	1	49	0.0	-63.05	355.31	8.22	-54.83
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1CCC2=C(C1)N(C)N=C2	REAL300004714425	0	56	0.0	-50.80	408.51	10.15	-40.65
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1CCC2=C(C1)N(C)N=C2	REAL300004714425	1	56	0.0	-53.97	402.99	10.71	-43.26
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=NC=CC(C)=N1	REAL300004714426	0	47	0.0	-56.00	363.68	9.33	-46.67
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=NC=CC(C)=N1	REAL300004714426	1	47	0.0	-46.17	349.87	9.31	-36.86
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CCC1=CC=C(O)C=C1	REAL300004714427	0	53	0.0	-48.83	405.78	9.12	-39.71
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CCC1=CC=C(O)C=C1	REAL300004714427	1	53	0.0	-50.83	402.41	9.75	-41.08
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=NC2=NC=CC=C2C=C1	REAL300004714428	0	50	0.0	-58.67	378.31	11.26	-47.41
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=NC2=NC=CC=C2C=C1	REAL300004714428	1	50	0.0	-68.45	379.83	10.34	-58.11
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C(C)NS(=O)(=O)CC	REAL300004714429	0	53	0.0	-57.95	399.82	4.31	-53.64
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C(C)NS(=O)(=O)CC	REAL300004714429	1	53	0.0	-62.12	396.87	4.22	-57.90
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)COC(C)(C)C	REAL300004714430	0	52	0.0	-46.75	382.22	9.67	-37.08
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)COC(C)(C)C	REAL300004714430	1	52	0.0	-48.19	379.93	10.21	-37.98
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=C(C)N(C2=CC=CC=N2)C(C)=C1	REAL300004714431	0	59	0.0	-53.32	442.72	13.61	-39.71
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=C(C)N(C2=CC=CC=N2)C(C)=C1	REAL300004714431	1	59	0.0	-50.29	445.06	13.71	-36.58
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=C(C)N(C2=CC=CN=C2)C(C)=C1	REAL300004714432	0	59	0.0	-55.80	433.43	11.33	-44.47
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=C(C)N(C2=CC=CN=C2)C(C)=C1	REAL300004714432	1	59	0.0	-51.96	447.41	13.05	-38.91
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CNS(=O)(=O)CC	REAL300004714433	0	50	0.0	-56.85	391.32	4.52	-52.33
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CNS(=O)(=O)CC	REAL300004714433	1	50	0.0	-57.20	387.86	3.86	-53.34
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CCNS(C)(=O)=O	REAL300004714434	0	50	0.0	-54.11	382.13	4.04	-50.07
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CCNS(C)(=O)=O	REAL300004714434	1	50	0.0	-53.47	388.52	4.94	-48.53
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=C(C(F)F)C=C1	REAL300004714435	0	49	0.0	-52.46	386.72	11.14	-41.32
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=C(C(F)F)C=C1	REAL300004714435	1	49	0.0	-55.63	372.68	10.32	-45.31
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=C(N2CCCC2)N=C1	REAL300004714436	0	57	0.0	-57.93	408.85	8.92	-49.01
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=C(N2CCCC2)N=C1	REAL300004714436	1	57	0.0	-57.60	413.32	9.20	-48.40
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1CCC2(CC1)NC(=O)NC2=O	REAL300004714437	0	58	0.0	-51.75	423.87	5.82	-45.93
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1CCC2(CC1)NC(=O)NC2=O	REAL300004714437	1	58	0.0	-48.98	403.68	5.74	-43.24
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=C(N2CCCC2)N=N1	REAL300004714438	0	56	0.0	-63.21	412.13	8.87	-54.34
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=C(N2CCCC2)N=N1	REAL300004714438	1	56	0.0	-53.75	406.73	9.38	-44.37
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC2=CC=CNC2=N1	REAL300004714440	0	49	0.0	-64.04	372.01	10.04	-54.00
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC2=CC=CNC2=N1	REAL300004714440	1	49	0.0	-55.32	372.46	11.20	-44.12
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC(C(F)F)=NN1	REAL300004714441	0	46	0.0	-54.14	354.80	7.52	-46.62
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC(C(F)F)=NN1	REAL300004714441	1	46	0.0	-55.29	353.81	7.51	-47.78
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=C2N=CN(C)C2=NC=C1	REAL300004714442	0	51	0.0	-57.29	390.95	10.36	-46.93
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=C2N=CN(C)C2=NC=C1	REAL300004714442	1	51	0.0	-58.19	387.37	11.24	-46.95
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=NC(N2C=CC=N2)=C1	REAL300004714444	0	52	0.0	-54.03	396.01	9.88	-44.15
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=NC(N2C=CC=N2)=C1	REAL300004714444	1	52	0.0	-48.58	394.30	11.05	-37.53
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C(C)N(C)CC1=CC=CC=C1	REAL300004714445	0	60	0.0	-75.60	425.65	9.44	-66.16
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C(C)N(C)CC1=CC=CC=C1	REAL300004714445	1	60	0.0	-52.71	432.44	9.79	-42.92
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)[C@@H](C)C1=CC=C(CC(C)C)C=C1	REAL300004714446	0	64	0.0	-46.05	468.89	14.32	-31.73
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)[C@@H](C)C1=CC=C(CC(C)C)C=C1	REAL300004714446	1	64	0.0	-46.44	464.81	14.60	-31.84
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1CCN(CC(F)(F)F)CC1	REAL300004714447	0	57	0.0	-48.99	417.47	8.63	-40.36
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1CCN(CC(F)(F)F)CC1	REAL300004714447	1	57	0.0	-46.35	414.99	9.75	-36.60
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC1(O)CCCC1	REAL300004714448	0	53	0.0	-53.52	372.04	7.36	-46.16
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC1(O)CCCC1	REAL300004714448	1	53	0.0	-51.75	378.56	8.16	-43.59
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=C(C)N(C)N=N1	REAL300004714449	0	48	0.0	-64.86	366.74	7.49	-57.37
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=C(C)N(C)N=N1	REAL300004714449	1	48	0.0	-56.45	360.55	8.26	-48.19
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CN(CCC(C)C)N=N1	REAL300004714450	0	57	0.0	-55.80	424.59	10.42	-45.38
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CN(CCC(C)C)N=N1	REAL300004714450	1	57	0.0	-55.26	418.90	9.88	-45.38
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC2=C(C=CO2)S1	REAL300004714451	0	46	0.0	-55.98	356.98	8.48	-47.50
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC2=C(C=CO2)S1	REAL300004714451	1	46	0.0	-49.24	357.20	9.66	-39.58
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CNC(C2=CC=CC=C2)=N1	REAL300004714452	0	53	0.0	-62.55	408.94	11.44	-51.11
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CNC(C2=CC=CC=C2)=N1	REAL300004714452	1	53	0.0	-54.60	404.15	12.17	-42.43
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CN=C(C2=CC=CC=C2)N1	REAL300004714452	1	53	0.0	-47.54	394.90	11.74	-35.80
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CN=C(C2=CC=CC=C2)N1	REAL300004714452	1	53	0.0	-54.92	395.34	10.86	-44.06
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CN=C(C2=CC=CN=C2)S1	REAL300004714453	0	51	0.0	-55.39	406.97	8.63	-46.76
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CN=C(C2=CC=CN=C2)S1	REAL300004714453	1	51	0.0	-46.16	392.76	8.65	-37.51
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=C(C)C2=CC=CC(Cl)=C2N1	REAL300004714454	0	53	0.0	-56.44	414.47	11.95	-44.49
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=C(C)C2=CC=CC(Cl)=C2N1	REAL300004714454	1	53	0.0	-55.44	417.04	11.75	-43.69
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=C(C)NC2=CC=C(Cl)C=C21	REAL300004714455	0	53	0.0	-55.04	415.78	10.79	-44.25
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=C(C)NC2=CC=C(Cl)C=C21	REAL300004714455	1	53	0.0	-56.91	406.67	11.25	-45.66
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=C(C)N(C2CCCCC2)N=C1	REAL300004714456	0	62	0.0	-59.53	443.82	11.05	-48.48
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=C(C)N(C2CCCCC2)N=C1	REAL300004714456	1	62	0.0	-54.30	439.23	12.14	-42.16
CCCCN1N=CC(C(=O)N(CCC(=O)[O-])CC2CCC[N@@H+]2CC)=C1C	REAL300004714457	0	58	0.0	-58.85	422.25	9.90	-48.95
CCCCN1N=CC(C(=O)N(CCC(=O)[O-])CC2CCC[N@H+]2CC)=C1C	REAL300004714457	1	58	0.0	-51.76	432.12	11.15	-40.61
CCCCN1C=C(C(=O)N(CCC(=O)[O-])CC2CCC[N@@H+]2CC)C(C)=N1	REAL300004714458	0	58	0.0	-50.92	425.15	10.06	-40.86
CCCCN1C=C(C(=O)N(CCC(=O)[O-])CC2CCC[N@H+]2CC)C(C)=N1	REAL300004714458	1	58	0.0	-51.51	428.28	10.19	-41.32
CCC(O)CC(=O)N(CCC(=O)[O-])CC1CCC[N@@H+]1CC	REAL300004714459	0	49	0.0	-46.59	362.15	7.89	-38.70
CCC(O)CC(=O)N(CCC(=O)[O-])CC1CCC[N@H+]1CC	REAL300004714459	1	49	0.0	-51.78	355.50	6.40	-45.38
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=C(NS(C)(=O)=O)N=C1	REAL300004714460	1	53	0.0	-65.09	409.11	5.56	-59.53
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=C(NS(C)(=O)=O)N=C1	REAL300004714460	1	53	0.0	-65.57	408.48	5.53	-60.04
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC1=NC=CC=C1OC	REAL300004714461	0	52	0.0	-48.29	396.89	8.83	-39.46
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC1=NC=CC=C1OC	REAL300004714461	1	52	0.0	-48.52	393.36	9.32	-39.20
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1CCC2=C(C1)N(C)N=N2	REAL300004714462	0	55	0.0	-54.94	409.21	9.09	-45.85
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1CCC2=C(C1)N(C)N=N2	REAL300004714462	1	55	0.0	-57.38	390.41	9.18	-48.20
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1CCCC2=NN(C)C=C21	REAL300004714463	0	56	0.0	-56.46	409.91	9.69	-46.77
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1CCCC2=NN(C)C=C21	REAL300004714463	1	56	0.0	-58.01	413.45	9.88	-48.13
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C(O)C1=CN(C)N=C1	REAL300004714464	0	50	0.0	-83.45	379.53	5.43	-78.02
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C(O)C1=CN(C)N=C1	REAL300004714464	1	50	0.0	-54.00	377.28	5.88	-48.12
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=C(CN(C)C)N=C1	REAL300004714465	1	56	0.0	-67.49	402.12	6.69	-60.80
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=C(CN(C)C)N=C1	REAL300004714465	1	56	0.0	-57.29	411.43	7.20	-50.09
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=C(C)N(C2=CC=CC=N2)N=C1	REAL300004714466	0	55	0.0	-60.15	411.72	10.66	-49.49
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=C(C)N(C2=CC=CC=N2)N=C1	REAL300004714466	1	55	0.0	-54.44	420.04	12.04	-42.40
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CN1C=CC=NC1=O	REAL300004714467	0	48	0.0	-52.86	372.28	7.71	-45.15
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CN1C=CC=NC1=O	REAL300004714467	1	48	0.0	-69.44	366.52	8.11	-61.33
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC1=CSC(C2=NNC=N2)=N1	REAL300004714469	0	51	0.0	-61.91	404.17	8.22	-53.69
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC1=CSC(C2=NNC=N2)=N1	REAL300004714469	1	51	0.0	-58.99	412.94	9.80	-49.19
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1CN(C)CCO1	REAL300004714470	0	52	0.0	-55.33	375.51	6.03	-49.30
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1CN(C)CCO1	REAL300004714470	1	52	0.0	-48.15	373.88	7.14	-41.01
CCN1N=C(C)C(CC(=O)N(CCC(=O)[O-])CC2CCC[N@@H+]2CC)=C1C	REAL300004714471	0	58	0.0	-55.06	429.12	11.10	-43.96
CCN1N=C(C)C(CC(=O)N(CCC(=O)[O-])CC2CCC[N@H+]2CC)=C1C	REAL300004714471	1	58	0.0	-52.84	436.04	10.77	-42.07
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=NN2CCCNC2=N1	REAL300004714472	0	51	0.0	-60.18	379.38	9.75	-50.43
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=NN2CCCNC2=N1	REAL300004714472	1	51	0.0	-49.02	373.55	10.03	-38.99
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CCCCSC	REAL300004714473	0	52	0.0	-47.20	401.26	11.11	-36.09
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CCCCSC	REAL300004714473	1	52	0.0	-48.07	397.71	11.60	-36.47
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CN1C=C(Cl)C=N1	REAL300004714474	0	46	0.0	-45.26	360.86	8.79	-36.47
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CN1C=C(Cl)C=N1	REAL300004714474	1	46	0.0	-46.30	366.19	9.72	-36.58
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CNS(=O)(=O)N(C)C	REAL300004714475	0	52	0.0	-54.20	403.73	4.08	-50.12
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CNS(=O)(=O)N(C)C	REAL300004714475	1	52	0.0	-55.87	396.14	3.33	-52.54
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CN1N=CC=C1C	REAL300004714476	0	49	0.0	-48.00	375.33	9.03	-38.97
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CN1N=CC=C1C	REAL300004714476	1	49	0.0	-46.60	371.96	9.65	-36.95
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CN1C=CN=C1C(C)C	REAL300004714477	0	55	0.0	-55.31	405.71	9.99	-45.32
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CN1C=CN=C1C(C)C	REAL300004714477	1	55	0.0	-55.78	412.10	10.34	-45.44
CCC1=NC(C(=O)N(CCC(=O)[O-])CC2CCC[N@H+]2CC)=CO1	REAL300004714478	0	48	0.0	-56.36	372.28	7.77	-48.59
CCC1=NC(C(=O)N(CCC(=O)[O-])CC2CCC[N@@H+]2CC)=CO1	REAL300004714478	1	48	0.0	-47.17	358.14	7.76	-39.41
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=COC(C2CC2)=N1	REAL300004714479	0	49	0.0	-56.98	382.26	8.59	-48.39
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=COC(C2CC2)=N1	REAL300004714479	1	49	0.0	-50.24	375.99	9.21	-41.03
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CSC(NC)=N1	REAL300004714480	0	47	0.0	-46.24	366.24	8.70	-37.54
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CSC(NC)=N1	REAL300004714480	1	47	0.0	-53.46	366.51	7.89	-45.57
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CN=C(C2CC2)NC1=O	REAL300004714481	0	52	0.0	-58.70	394.09	8.31	-50.39
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CN=C(C2CC2)NC1=O	REAL300004714481	1	52	0.0	-63.63	402.78	8.21	-55.42
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC1=NN=CN1	REAL300004714482	0	45	0.0	-50.76	336.82	8.32	-42.44
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC1=NN=CN1	REAL300004714482	1	45	0.0	-49.26	342.75	9.22	-40.04
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC1=NC=NN1	REAL300004714482	1	45	0.0	-50.24	347.35	8.38	-41.86
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC1=NC=NN1	REAL300004714482	1	45	0.0	-48.02	343.16	8.91	-39.11
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=NOC(COC(C)(C)C)=C1	REAL300004714483	0	58	0.0	-59.22	440.67	9.94	-49.28
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=NOC(COC(C)(C)C)=C1	REAL300004714483	1	58	0.0	-50.52	426.38	9.92	-40.60
CC=CCOC1=CC=CC(CC(=O)N(CCC(=O)[O-])CC2CCC[N@H+]2CC)=C1	REAL300004714484	0	60	0.0	-46.57	459.51	12.98	-33.59
CC=CCOC1=CC=CC(CC(=O)N(CCC(=O)[O-])CC2CCC[N@@H+]2CC)=C1	REAL300004714484	1	60	0.0	-54.49	450.89	12.10	-42.39
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=C(C)N(CCC(C)C)N=C1	REAL300004714485	0	61	0.0	-51.74	449.69	11.66	-40.08
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=C(C)N(CCC(C)C)N=C1	REAL300004714485	1	61	0.0	-54.22	438.41	11.62	-42.60
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C(C)C1=CC=CC(CC(C)C)=C1	REAL300004714486	0	64	0.0	-52.47	463.31	13.51	-38.96
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C(C)C1=CC=CC(CC(C)C)=C1	REAL300004714486	1	64	0.0	-52.49	464.87	13.58	-38.91
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC1=CC=CC(OCCOC)=C1	REAL300004714487	0	60	0.0	-48.63	458.53	10.81	-37.82
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC1=CC=CC(OCCOC)=C1	REAL300004714487	1	60	0.0	-56.38	449.91	9.93	-46.45
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=C(OC(F)F)C(F)=C1	REAL300004714488	0	50	0.0	-61.84	389.04	9.31	-52.53
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=C(OC(F)F)C(F)=C1	REAL300004714488	1	50	0.0	-52.22	390.48	10.28	-41.94
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CN(CCC2=CC=CC=C2)N=N1	REAL300004714489	0	58	0.0	-55.62	445.43	12.17	-43.45
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CN(CCC2=CC=CC=C2)N=N1	REAL300004714489	1	58	0.0	-55.12	439.74	11.63	-43.49
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC1=C(C)N(C(C)C)N=C1C	REAL300004714491	0	61	0.0	-49.87	455.77	11.45	-38.42
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC1=C(C)N(C(C)C)N=C1C	REAL300004714491	1	61	0.0	-56.78	452.87	10.84	-45.94
CCSCC1=CC(C(=O)N(CCC(=O)[O-])CC2CCC[N@@H+]2CC)=NO1	REAL300004714492	0	52	0.0	-50.78	402.75	10.86	-39.92
CCSCC1=CC(C(=O)N(CCC(=O)[O-])CC2CCC[N@H+]2CC)=NO1	REAL300004714492	1	52	0.0	-59.19	416.85	10.88	-48.31
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C(C)C1CCCC1	REAL300004714493	0	55	0.0	-50.86	387.17	10.80	-40.06
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C(C)C1CCCC1	REAL300004714493	1	55	0.0	-51.21	389.58	10.49	-40.72
CCC(C(=O)N(CCC(=O)[O-])CC1CCC[N@@H+]1CC)N1CCOC(CC)C1	REAL300004714494	0	64	0.0	-64.18	440.68	9.37	-54.81
CCC(C(=O)N(CCC(=O)[O-])CC1CCC[N@H+]1CC)N1CCOC(CC)C1	REAL300004714494	1	64	0.0	-48.42	444.10	8.65	-39.77
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1CCCN(CC(F)F)C1	REAL300004714495	0	57	0.0	-46.38	405.39	8.81	-37.57
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1CCCN(CC(F)F)C1	REAL300004714495	1	57	0.0	-58.11	413.35	8.53	-49.58
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1CCCC2=C1NN=N2	REAL300004714497	0	52	0.0	-55.20	378.72	7.68	-47.52
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1CCCC2=C1NN=N2	REAL300004714497	1	52	0.0	-58.40	381.88	7.15	-51.25
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC(C1=NC=CN1)C1=CC=CC=C1	REAL300004714498	0	59	0.0	-49.08	442.50	12.36	-36.72
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC(C1=NC=CN1)C1=CC=CC=C1	REAL300004714498	1	59	0.0	-49.93	440.17	12.88	-37.05
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC1=CC=CN=C1C	REAL300004714499	0	51	0.0	-50.07	385.56	9.89	-40.18
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC1=CC=CN=C1C	REAL300004714499	1	51	0.0	-50.46	381.25	10.49	-39.97
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=COC2=CC(O)=CC=C12	REAL300004714500	0	50	0.0	-55.94	376.27	6.88	-49.06
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=COC2=CC(O)=CC=C12	REAL300004714500	1	50	0.0	-45.40	371.03	7.30	-38.10
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CN=CC(C2=CC=CC=C2)=C1	REAL300004714501	0	55	0.0	-57.71	409.55	10.93	-46.78
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CN=CC(C2=CC=CC=C2)=C1	REAL300004714501	1	55	0.0	-54.68	407.72	12.07	-42.61
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=CC(NC2=NC=CC=N2)=C1	REAL300004714502	0	56	0.0	-56.22	421.79	11.93	-44.29
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=CC(NC2=NC=CC=N2)=C1	REAL300004714502	1	56	0.0	-49.93	420.62	13.19	-36.74
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)[C@@H](O)CC1=CC=CC=C1	REAL300004714504	0	53	0.0	-75.63	389.84	8.61	-67.02
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)[C@@H](O)CC1=CC=CC=C1	REAL300004714504	1	53	0.0	-48.00	393.73	10.07	-37.93
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)[C@@H](O)C1=CC=CC=C1	REAL300004714505	0	50	0.0	-54.09	371.73	8.20	-45.89
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)[C@@H](O)C1=CC=CC=C1	REAL300004714505	1	50	0.0	-48.52	372.83	9.28	-39.24
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=C(C)C=C1OC	REAL300004714506	0	53	0.0	-53.93	382.58	10.10	-43.83
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=C(C)C=C1OC	REAL300004714506	1	53	0.0	-50.35	393.59	10.87	-39.48
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CN=CC(O)=C1	REAL300004714507	0	46	0.0	-61.20	347.94	4.91	-56.29
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CN=CC(O)=C1	REAL300004714507	1	46	0.0	-55.92	346.54	4.83	-51.09
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)[C@H](O)C1=CC=CC=C1	REAL300004714508	0	50	0.0	-54.68	372.51	8.24	-46.44
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)[C@H](O)C1=CC=CC=C1	REAL300004714508	1	50	0.0	-49.14	363.81	8.88	-40.26
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC1=CC(C)=CC=C1F	REAL300004714509	0	52	0.0	-52.54	398.75	11.51	-41.03
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC1=CC(C)=CC=C1F	REAL300004714509	1	52	0.0	-46.63	393.79	12.31	-34.32
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC(O)=CC=C1Cl	REAL300004714510	0	47	0.0	-52.89	368.91	8.09	-44.80
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC(O)=CC=C1Cl	REAL300004714510	1	47	0.0	-47.22	356.95	8.02	-39.20
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C(O)C1=CC=CN=C1	REAL300004714511	0	49	0.0	-53.04	362.48	6.08	-46.96
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C(O)C1=CC=CN=C1	REAL300004714511	1	49	0.0	-51.66	361.73	6.25	-45.41
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=C2C=CC=NN21	REAL300004714512	0	49	0.0	-52.92	366.55	9.76	-43.16
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=C2C=CC=NN21	REAL300004714512	1	49	0.0	-58.41	360.65	9.55	-48.86
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=C2NC=CC(=O)N2N=C1	REAL300004714513	0	49	0.0	-73.66	377.79	7.52	-66.14
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=C2NC=CC(=O)N2N=C1	REAL300004714513	1	49	0.0	-64.56	363.25	7.46	-57.10
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CN=C2C=CC=NN12	REAL300004714514	0	48	0.0	-52.32	368.17	9.12	-43.20
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CN=C2C=CC=NN12	REAL300004714514	1	48	0.0	-57.39	353.81	9.74	-47.65
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CN1N=C(C(F)(F)F)C=C1C	REAL300004714515	0	52	0.0	-53.47	414.68	10.06	-43.41
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CN1N=C(C(F)(F)F)C=C1C	REAL300004714515	1	52	0.0	-46.68	413.33	10.64	-36.04
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC(C)C1=CNC2=CC=CC=C12	REAL300004714516	0	59	0.0	-54.15	433.06	11.57	-42.58
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC(C)C1=CNC2=CC=CC=C12	REAL300004714516	1	59	0.0	-53.83	439.52	11.88	-41.95
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=NOC(C2=CC=CC(O)=C2)=C1	REAL300004714517	0	53	0.0	-62.75	412.55	8.45	-54.30
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=NOC(C2=CC=CC(O)=C2)=C1	REAL300004714517	1	53	0.0	-63.27	410.55	8.53	-54.74
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1CC(OCC2=CC=CC=C2)C1	REAL300004714518	0	60	0.0	-56.50	451.35	11.88	-44.62
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1CC(OCC2=CC=CC=C2)C1	REAL300004714518	1	60	0.0	-56.64	450.48	11.71	-44.93
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C(C)OC1=CC=CC(CO)=C1	REAL300004714519	0	57	0.0	-82.04	428.78	8.30	-73.74
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C(C)OC1=CC=CC(CO)=C1	REAL300004714519	1	57	0.0	-82.40	422.63	7.87	-74.53
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=C(C)N(C2=CC=NC=C2)N=C1	REAL300004714520	0	55	0.0	-60.57	407.46	9.04	-51.53
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=C(C)N(C2=CC=NC=C2)N=C1	REAL300004714520	1	55	0.0	-55.93	405.57	10.27	-45.66
CCN1C=C(CC(=O)N(CCC(=O)[O-])CC2CCC[N@@H+]2CC)C=N1	REAL300004714521	0	52	0.0	-55.40	389.27	9.09	-46.31
CCN1C=C(CC(=O)N(CCC(=O)[O-])CC2CCC[N@H+]2CC)C=N1	REAL300004714521	1	52	0.0	-52.13	397.72	9.81	-42.32
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C(C)C1=CN(C)C2=CC=CC=C12	REAL300004714522	0	59	0.0	-57.39	438.30	12.73	-44.66
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C(C)C1=CN(C)C2=CC=CC=C12	REAL300004714522	1	59	0.0	-55.53	433.66	12.54	-42.99
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=C(C)N=C(C2=CC=CC(C)=C2)N1	REAL300004714523	0	59	0.0	-54.16	446.06	12.50	-41.66
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=C(C)N=C(C2=CC=CC(C)=C2)N1	REAL300004714523	1	59	0.0	-61.52	439.19	13.13	-48.39
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CN1C(C)=NC2=CC=CC=C21	REAL300004714524	0	55	0.0	-51.98	418.15	12.02	-39.96
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CN1C(C)=NC2=CC=CC=C21	REAL300004714524	1	55	0.0	-57.66	417.03	11.30	-46.36
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC1=CC=C2OC(F)(F)OC2=C1	REAL300004714525	0	52	0.0	-51.85	412.97	10.26	-41.59
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC1=CC=C2OC(F)(F)OC2=C1	REAL300004714525	1	52	0.0	-52.68	407.11	10.80	-41.88
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1CCCN(S(N)(=O)=O)C1	REAL300004714526	0	56	0.0	-51.41	408.57	3.97	-47.44
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1CCCN(S(N)(=O)=O)C1	REAL300004714526	1	56	0.0	-64.51	416.90	3.71	-60.80
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C(C)C1OCCC2=C1C=CS2	REAL300004714527	0	57	0.0	-79.79	419.61	11.01	-68.78
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C(C)C1OCCC2=C1C=CS2	REAL300004714527	1	57	0.0	-46.40	425.89	11.99	-34.41
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC2=NC(C)=CN2C=C1	REAL300004714528	0	52	0.0	-54.53	387.92	10.61	-43.92
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC2=NC(C)=CN2C=C1	REAL300004714528	1	52	0.0	-53.06	387.97	10.52	-42.54
CCN1N=CC(C(=O)N(CCC(=O)[O-])CC2CCC[N@@H+]2CC)=N1	REAL300004714529	0	48	0.0	-49.64	364.56	8.45	-41.19
CCN1N=CC(C(=O)N(CCC(=O)[O-])CC2CCC[N@H+]2CC)=N1	REAL300004714529	1	48	0.0	-55.59	364.04	7.26	-48.33
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC(NC)=CC=C1Cl	REAL300004714530	0	51	0.0	-52.10	392.88	9.74	-42.36
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC(NC)=CC=C1Cl	REAL300004714530	1	51	0.0	-43.04	380.93	9.68	-33.36
CCC1=C(C(=O)N(CCC(=O)[O-])CC2CCC[N@H+]2CC)C=CN1C	REAL300004714531	0	53	0.0	-54.35	391.69	10.59	-43.76
CCC1=C(C(=O)N(CCC(=O)[O-])CC2CCC[N@@H+]2CC)C=CN1C	REAL300004714531	1	53	0.0	-56.03	394.65	10.55	-45.48
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=NOC(CN2CCCC2)=C1	REAL300004714532	0	57	0.0	-57.68	431.30	8.68	-49.00
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=NOC(CN2CCCC2)=C1	REAL300004714532	1	57	0.0	-48.81	417.03	8.66	-40.15
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=COC2=C1C(=O)CCC2	REAL300004714534	0	52	0.0	-57.33	381.97	10.53	-46.80
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=COC2=C1C(=O)CCC2	REAL300004714534	1	52	0.0	-55.89	392.72	10.73	-45.16
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C=CC1=CC=C(CC(C)C)C=C1	REAL300004714535	0	62	0.0	-53.43	462.39	13.76	-39.67
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C=CC1=CC=C(CC(C)C)C=C1	REAL300004714535	1	62	0.0	-46.88	462.08	15.05	-31.83
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC1=C(C)SC(C)=N1	REAL300004714536	0	51	0.0	-50.20	397.70	9.61	-40.59
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC1=C(C)SC(C)=N1	REAL300004714536	1	51	0.0	-53.74	396.27	9.25	-44.49
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC(=O)NC(C)=C1	REAL300004714537	0	49	0.0	-52.33	366.55	6.90	-45.43
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC(=O)NC(C)=C1	REAL300004714537	1	49	0.0	-52.51	370.55	8.25	-44.26
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=C(C)N=C1NC	REAL300004714538	0	53	0.0	-58.05	397.56	8.64	-49.41
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=C(C)N=C1NC	REAL300004714538	1	53	0.0	-58.13	398.81	8.68	-49.45
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC1=CC(OC)=C(O)C(OC)=C1	REAL300004714539	0	58	0.0	-53.09	442.85	8.16	-44.93
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC1=CC(OC)=C(O)C(OC)=C1	REAL300004714539	1	58	0.0	-55.91	440.56	7.89	-48.02
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CS(=O)(=O)CCOC	REAL300004714540	0	52	0.0	-54.76	410.01	5.17	-49.59
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CS(=O)(=O)CCOC	REAL300004714540	1	52	0.0	-53.29	404.46	5.83	-47.46
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=C(OC)C(OCCO)=C1	REAL300004714541	0	58	0.0	-60.93	436.58	6.70	-54.23
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=C(OC)C(OCCO)=C1	REAL300004714541	1	58	0.0	-55.16	436.94	7.68	-47.48
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CN(C)C1=C2NC=NC2=NC=N1	REAL300004714542	0	55	0.0	-56.48	414.93	9.93	-46.55
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CN(C)C1=C2NC=NC2=NC=N1	REAL300004714542	1	55	0.0	-60.08	412.65	10.46	-49.62
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CN(C)C1=C2N=CNC2=NC=N1	REAL300004714542	1	55	0.0	-55.39	416.50	10.11	-45.28
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CN(C)C1=C2N=CNC2=NC=N1	REAL300004714542	1	55	0.0	-54.34	413.59	10.61	-43.73
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CCCC1=CC=CC=N1	REAL300004714543	0	54	0.0	-45.15	400.67	10.71	-34.44
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CCCC1=CC=CC=N1	REAL300004714543	1	54	0.0	-47.33	407.07	11.61	-35.72
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=C(NC(C)C)N=C1	REAL300004714544	0	56	0.0	-57.49	410.40	8.68	-48.81
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=C(NC(C)C)N=C1	REAL300004714544	1	56	0.0	-56.88	409.78	8.64	-48.24
CCCN(C)CC(=O)N(CCC(=O)[O-])CC1CCC[N@@H+]1CC	REAL300004714545	1	53	0.0	-46.34	379.99	8.53	-37.81
CCCN(C)CC(=O)N(CCC(=O)[O-])CC1CCC[N@H+]1CC	REAL300004714545	1	53	0.0	-45.49	386.50	8.15	-37.34
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=C(N2CCCC2)C(F)=C1	REAL300004714546	0	58	0.0	-54.99	424.18	10.04	-44.95
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=C(N2CCCC2)C(F)=C1	REAL300004714546	1	58	0.0	-56.52	425.33	11.02	-45.50
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C(O)C1=CC=CC(OC)=C1	REAL300004714547	0	54	0.0	-58.41	401.19	7.50	-50.91
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C(O)C1=CC=CC(OC)=C1	REAL300004714547	1	54	0.0	-56.80	396.26	7.32	-49.48
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=C(COC)N=CS1	REAL300004714548	0	49	0.0	-53.72	374.10	6.09	-47.63
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=C(COC)N=CS1	REAL300004714548	1	49	0.0	-53.14	374.98	5.94	-47.20
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC1=COC=C1	REAL300004714549	0	46	0.0	-47.99	354.09	9.12	-38.87
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC1=COC=C1	REAL300004714549	1	46	0.0	-53.57	345.66	8.40	-45.17
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=NC2=NNN=C2C=C1	REAL300004714550	0	47	0.0	-63.78	366.48	7.89	-55.89
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=NC2=NNN=C2C=C1	REAL300004714550	1	47	0.0	-55.75	359.28	8.60	-47.15
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=NN2CCCC2=C1	REAL300004714551	0	50	0.0	-59.12	379.41	9.29	-49.83
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=NN2CCCC2=C1	REAL300004714551	1	50	0.0	-59.68	371.40	8.91	-50.77
CCC1=C(C(=O)N(CCC(=O)[O-])CC2CCC[N@H+]2CC)SC=N1	REAL300004714552	0	48	0.0	-52.26	361.93	7.76	-44.50
CCC1=C(C(=O)N(CCC(=O)[O-])CC2CCC[N@@H+]2CC)SC=N1	REAL300004714552	1	48	0.0	-51.90	362.77	7.62	-44.28
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CCCC1=CC=CC=C1Cl	REAL300004714553	0	55	0.0	-44.24	419.18	12.86	-31.38
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CCCC1=CC=CC=C1Cl	REAL300004714553	1	55	0.0	-45.99	425.56	13.76	-32.23
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CN(C(C)(C)C)N=N1	REAL300004714554	0	54	0.0	-55.34	402.62	9.47	-45.87
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CN(C(C)(C)C)N=N1	REAL300004714554	1	54	0.0	-54.68	396.95	8.93	-45.75
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=C(C(C)=O)O1	REAL300004714555	0	48	0.0	-47.79	374.92	9.34	-38.45
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=C(C(C)=O)O1	REAL300004714555	1	48	0.0	-54.49	371.61	8.68	-45.81
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CN2C=C(C)C=C2C=C1	REAL300004714556	0	53	0.0	-55.53	394.09	11.70	-43.83
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CN2C=C(C)C=C2C=C1	REAL300004714556	1	53	0.0	-54.89	393.29	11.65	-43.24
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CCC1=CNC=N1	REAL300004714557	0	49	0.0	-57.22	371.69	9.00	-48.22
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CCC1=CNC=N1	REAL300004714557	1	49	0.0	-54.16	370.74	10.15	-44.01
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CCC1=CN=CN1	REAL300004714557	1	49	0.0	-58.31	363.92	8.48	-49.83
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CCC1=CN=CN1	REAL300004714557	1	49	0.0	-51.26	370.76	10.12	-41.14
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=NC(OC(F)F)=C1	REAL300004714558	0	49	0.0	-59.93	376.44	7.01	-52.92
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=NC(OC(F)F)=C1	REAL300004714558	1	49	0.0	-54.39	383.95	8.08	-46.31
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CN(C)C1CCC1	REAL300004714559	1	54	0.0	-45.48	393.44	8.78	-36.70
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CN(C)C1CCC1	REAL300004714559	1	54	0.0	-45.47	389.99	9.29	-36.18
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=NC2=CC=CN=C2S1	REAL300004714560	0	47	0.0	-61.26	374.44	7.05	-54.21
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=NC2=CC=CN=C2S1	REAL300004714560	1	47	0.0	-55.09	367.62	7.83	-47.26
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CN(CC(F)(F)F)N=C1	REAL300004714561	0	49	0.0	-61.85	375.16	8.06	-53.79
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CN(CC(F)(F)F)N=C1	REAL300004714561	1	49	0.0	-61.44	381.85	8.41	-53.03
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=C2C=NC=CN2N=C1	REAL300004714562	0	48	0.0	-57.13	367.95	7.62	-49.51
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=C2C=NC=CN2N=C1	REAL300004714562	1	48	0.0	-61.42	361.08	8.30	-53.12
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=NN2CCOC2=C1	REAL300004714563	0	48	0.0	-59.05	362.06	6.12	-52.93
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=NN2CCOC2=C1	REAL300004714563	1	48	0.0	-52.01	362.45	7.22	-44.79
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC2=NNN=C2N=C1	REAL300004714564	0	47	0.0	-60.53	351.04	5.56	-54.97
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC2=NNN=C2N=C1	REAL300004714564	1	47	0.0	-61.36	356.08	5.99	-55.37
CCC1=CC=CC(C(=O)N(CCC(=O)[O-])CC2CCC[N@H+]2CC)=N1	REAL300004714565	0	51	0.0	-53.99	382.38	10.64	-43.35
CCC1=CC=CC(C(=O)N(CCC(=O)[O-])CC2CCC[N@@H+]2CC)=N1	REAL300004714565	1	51	0.0	-47.16	377.88	10.81	-36.35
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=C2C=CC=NN2N=C1	REAL300004714566	0	48	0.0	-66.59	362.72	7.41	-59.18
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=C2C=CC=NN2N=C1	REAL300004714566	1	48	0.0	-61.68	371.15	8.80	-52.88
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CN(C)C2=CC=C(F)C=C12	REAL300004714567	0	53	0.0	-50.44	406.92	11.47	-38.97
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CN(C)C2=CC=C(F)C=C12	REAL300004714567	1	53	0.0	-50.76	406.59	12.63	-38.13
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1CCC2=CC=C(OC)C=C21	REAL300004714568	0	57	0.0	-57.84	401.41	10.95	-46.89
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1CCC2=CC=C(OC)C=C21	REAL300004714568	1	57	0.0	-47.33	407.42	11.59	-35.74
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CSC(C2CCCCC2)=N1	REAL300004714569	0	58	0.0	-58.16	434.20	11.66	-46.50
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CSC(C2CCCCC2)=N1	REAL300004714569	1	58	0.0	-52.01	433.64	12.89	-39.12
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC1=NOC2=CC=C(OC)C=C21	REAL300004714570	0	55	0.0	-51.06	426.26	9.76	-41.30
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC1=NOC2=CC=C(OC)C=C21	REAL300004714570	1	55	0.0	-56.15	423.26	9.42	-46.73
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC(O)C(C)C	REAL300004714571	0	52	0.0	-45.40	382.38	7.91	-37.49
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC(O)C(C)C	REAL300004714571	1	52	0.0	-46.53	378.82	8.39	-38.14
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC(O)C1=CC=C(Cl)C=C1	REAL300004714572	0	53	0.0	-49.27	418.17	10.21	-39.06
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC(O)C1=CC=C(Cl)C=C1	REAL300004714572	1	53	0.0	-50.23	416.07	10.70	-39.53
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1CC(C)(C)OC2=CC=CC=C21	REAL300004714573	0	60	0.0	-48.27	427.31	12.30	-35.97
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1CC(C)(C)OC2=CC=CC=C21	REAL300004714573	1	60	0.0	-54.23	433.25	11.32	-42.91
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CN(CCOC)N=N1	REAL300004714574	0	52	0.0	-55.16	397.70	7.44	-47.72
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CN(CCOC)N=N1	REAL300004714574	1	52	0.0	-54.65	392.01	6.90	-47.75
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)COC(C)(C)CC	REAL300004714575	0	55	0.0	-46.60	399.04	10.33	-36.27
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)COC(C)(C)CC	REAL300004714575	1	55	0.0	-52.15	395.58	9.68	-42.47
C#CCOC(C)C(=O)N(CCC(=O)[O-])CC1CCC[N@H+]1CC	REAL300004714576	0	48	0.0	-54.91	367.49	9.23	-45.68
C#CCOC(C)C(=O)N(CCC(=O)[O-])CC1CCC[N@@H+]1CC	REAL300004714576	1	48	0.0	-80.00	363.67	8.66	-71.34
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C(C)C1=CC2=CC=CC=C2C=C1	REAL300004714577	0	58	0.0	-54.24	427.78	13.09	-41.15
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C(C)C1=CC2=CC=CC=C2C=C1	REAL300004714577	1	58	0.0	-54.10	423.28	12.99	-41.11
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC2=NC=NC(NC)=C2C=C1	REAL300004714578	0	55	0.0	-55.98	413.16	9.73	-46.25
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC2=NC=NC(NC)=C2C=C1	REAL300004714578	1	55	0.0	-63.03	408.04	10.71	-52.32
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C(C)N1CCSCC1	REAL300004714579	0	55	0.0	-52.33	390.91	7.78	-44.55
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C(C)N1CCSCC1	REAL300004714579	1	55	0.0	-50.44	399.14	8.28	-42.16
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=C(NCC2CC2)N=C1	REAL300004714580	0	57	0.0	-57.03	418.27	9.22	-47.81
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=C(NCC2CC2)N=C1	REAL300004714580	1	57	0.0	-56.80	422.33	9.54	-47.26
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=NC(SC(C)(C)C)=C1	REAL300004714581	0	58	0.0	-54.89	429.26	11.91	-42.98
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=NC(SC(C)(C)C)=C1	REAL300004714581	1	58	0.0	-50.36	436.64	12.98	-37.38
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CN(C)CC(C)(C)C	REAL300004714582	1	59	0.0	-44.78	423.81	9.88	-34.90
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CN(C)CC(C)(C)C	REAL300004714582	1	59	0.0	-45.91	418.07	10.32	-35.59
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=NC(C2=NC=CN2)=C1	REAL300004714583	0	52	0.0	-61.23	403.86	8.44	-52.79
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=NC(C2=NC=CN2)=C1	REAL300004714583	1	52	0.0	-54.17	395.34	8.05	-46.12
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CN(C)CCC1=CC=CC=C1	REAL300004714584	0	60	0.0	-46.65	446.35	11.04	-35.61
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CN(C)CCC1=CC=CC=C1	REAL300004714584	1	60	0.0	-47.55	443.91	11.54	-36.01
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=NN(C2CCOCC2)C=C1C	REAL300004714586	0	60	0.0	-58.17	431.30	9.34	-48.83
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=NN(C2CCOCC2)C=C1C	REAL300004714586	1	60	0.0	-46.90	432.30	9.97	-36.93
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CN1N=NC2=C1CCCC2	REAL300004714587	0	55	0.0	-58.48	411.84	9.58	-48.90
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CN1N=NC2=C1CCCC2	REAL300004714587	1	55	0.0	-48.71	408.00	10.20	-38.51
CC[C@@H](C(=O)N(CCC(=O)[O-])CC1CCC[N@@H+]1CC)N(C)C	REAL300004714588	1	53	0.0	-46.87	357.20	7.72	-39.15
CC[C@@H](C(=O)N(CCC(=O)[O-])CC1CCC[N@H+]1CC)N(C)C	REAL300004714588	1	53	0.0	-51.00	378.34	7.23	-43.77
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=C(C)N=C(C)N1	REAL300004714589	0	49	0.0	-51.13	368.17	8.81	-42.32
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=C(C)N=C(C)N1	REAL300004714589	1	49	0.0	-62.08	361.50	9.47	-52.61
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=NC=CN2C=CN=C12	REAL300004714591	0	48	0.0	-52.39	364.53	10.69	-41.70
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=NC=CN2C=CN=C12	REAL300004714591	1	48	0.0	-48.22	359.29	10.21	-38.01
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CNC(CCOCCOC)=N1	REAL300004714592	0	60	0.0	-60.46	465.24	8.43	-52.03
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CNC(CCOCCOC)=N1	REAL300004714592	1	60	0.0	-60.80	457.89	8.02	-52.78
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CN=C(CCOCCOC)N1	REAL300004714592	1	60	0.0	-50.00	452.33	8.64	-41.36
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CN=C(CCOCCOC)N1	REAL300004714592	1	60	0.0	-56.46	451.28	7.81	-48.65
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=C(C2CC2)N=C1C	REAL300004714593	0	55	0.0	-58.72	411.06	10.52	-48.20
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=C(C2CC2)N=C1C	REAL300004714593	1	55	0.0	-56.25	411.22	10.42	-45.83
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CN1C=CC(C)=N1	REAL300004714594	0	49	0.0	-50.50	375.70	9.29	-41.21
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CN1C=CC(C)=N1	REAL300004714594	1	49	0.0	-53.19	374.60	9.70	-43.49
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1CCN(S(N)(=O)=O)CC1	REAL300004714595	0	56	0.0	-51.27	423.13	4.45	-46.82
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1CCN(S(N)(=O)=O)CC1	REAL300004714595	1	56	0.0	-58.78	410.96	3.52	-55.26
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=NC(OC)=C1	REAL300004714596	0	49	0.0	-52.47	367.51	6.09	-46.38
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=NC(OC)=C1	REAL300004714596	1	49	0.0	-51.50	372.85	7.37	-44.13
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=C(NC)N=C1	REAL300004714597	0	50	0.0	-58.07	369.91	7.20	-50.87
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=C(NC)N=C1	REAL300004714597	1	50	0.0	-57.54	369.28	7.17	-50.37
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=C(N(C)C)N=C1	REAL300004714598	0	53	0.0	-58.56	389.18	9.12	-49.44
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=C(N(C)C)N=C1	REAL300004714598	1	53	0.0	-55.14	386.84	10.27	-44.87
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=NNC2=C1CCC2	REAL300004714599	0	50	0.0	-57.76	369.87	8.46	-49.30
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=NNC2=C1CCC2	REAL300004714599	1	50	0.0	-50.04	371.58	9.74	-40.30
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC1=NNC=C1	REAL300004714600	0	46	0.0	-49.74	352.60	7.76	-41.98
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC1=NNC=C1	REAL300004714600	1	46	0.0	-52.00	351.55	8.19	-43.81
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC1=CC=NN1	REAL300004714600	1	46	0.0	-49.86	353.26	7.48	-42.38
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC1=CC=NN1	REAL300004714600	1	46	0.0	-49.22	349.93	8.13	-41.09
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C(C)C1=C(C)NN=C1C	REAL300004714601	0	55	0.0	-55.39	398.53	8.60	-46.79
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C(C)C1=C(C)NN=C1C	REAL300004714601	1	55	0.0	-49.06	393.05	9.30	-39.76
CCCCCCN(C)CC(=O)N(CCC(=O)[O-])CC1CCC[N@@H+]1CC	REAL300004714602	1	62	0.0	-46.06	448.49	10.86	-35.20
CCCCCCN(C)CC(=O)N(CCC(=O)[O-])CC1CCC[N@H+]1CC	REAL300004714602	1	62	0.0	-45.17	450.95	10.35	-34.82
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CNC1=CC=CC=N1	REAL300004714603	0	50	0.0	-48.13	381.04	8.51	-39.62
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CNC1=CC=CC=N1	REAL300004714603	1	50	0.0	-53.79	377.59	7.87	-45.92
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=NC=C(C)C=C1OC	REAL300004714604	0	52	0.0	-57.71	386.82	10.15	-47.56
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=NC=C(C)C=C1OC	REAL300004714604	1	52	0.0	-47.22	381.57	10.65	-36.57
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CCC1=NC=C(C(C)(C)C)O1	REAL300004714605	0	60	0.0	-50.63	453.43	9.57	-41.06
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CCC1=NC=C(C(C)(C)C)O1	REAL300004714605	1	60	0.0	-49.86	449.88	10.06	-39.80
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC1=CC=CC=C1SC	REAL300004714606	0	53	0.0	-49.51	410.83	12.07	-37.44
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC1=CC=CC=C1SC	REAL300004714606	1	53	0.0	-49.94	406.44	12.67	-37.27
CCC1=NN(C)C(CC)=C1CC(=O)N(CCC(=O)[O-])CC1CCC[N@H+]1CC	REAL300004714607	0	61	0.0	-52.22	455.84	11.36	-40.86
CCC1=NN(C)C(CC)=C1CC(=O)N(CCC(=O)[O-])CC1CCC[N@@H+]1CC	REAL300004714607	1	61	0.0	-55.43	454.25	10.75	-44.68
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)COCC1CCCC1	REAL300004714608	0	56	0.0	-45.50	413.47	11.34	-34.16
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)COCC1CCCC1	REAL300004714608	1	56	0.0	-46.17	409.92	11.80	-34.37
CCSC1=CC=C(CC(=O)N(CCC(=O)[O-])CC2CCC[N@@H+]2CC)C=C1	REAL300004714609	0	56	0.0	-47.98	429.09	13.56	-34.42
CCSC1=CC=C(CC(=O)N(CCC(=O)[O-])CC2CCC[N@H+]2CC)C=C1	REAL300004714609	1	56	0.0	-47.07	435.22	13.17	-33.90
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=CC2=CC=CC(O)=C21	REAL300004714610	0	53	0.0	-56.83	400.35	10.57	-46.26
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=CC2=CC=CC(O)=C21	REAL300004714610	1	53	0.0	-50.87	394.42	11.53	-39.34
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=C(O)C2=CC=CC=C2C=N1	REAL300004714611	0	52	0.0	-57.22	400.71	10.42	-46.80
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=C(O)C2=CC=CC=C2C=N1	REAL300004714611	1	52	0.0	-49.24	392.71	11.05	-38.19
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC1=C(C)C=CC=C1Cl	REAL300004714612	0	52	0.0	-44.73	400.46	12.12	-32.61
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC1=C(C)C=CC=C1Cl	REAL300004714612	1	52	0.0	-54.05	401.12	11.48	-42.57
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=C2OCCCN2N=C1	REAL300004714613	0	51	0.0	-58.53	381.98	6.81	-51.72
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=C2OCCCN2N=C1	REAL300004714613	1	51	0.0	-48.39	367.49	6.75	-41.64
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC1=CN=CC(O)=C1	REAL300004714614	0	49	0.0	-50.52	379.25	6.52	-44.00
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC1=CN=CC(O)=C1	REAL300004714614	1	49	0.0	-50.54	373.49	7.06	-43.48
CCOC1=NC(C(=O)N(CCC(=O)[O-])CC2CCC[N@@H+]2CC)=CO1	REAL300004714615	0	49	0.0	-52.24	369.43	6.80	-45.44
CCOC1=NC(C(=O)N(CCC(=O)[O-])CC2CCC[N@H+]2CC)=CO1	REAL300004714615	1	49	0.0	-61.17	383.59	6.82	-54.35
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC2=CN=CN2C=C1	REAL300004714616	0	49	0.0	-60.39	376.08	11.20	-49.19
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC2=CN=CN2C=C1	REAL300004714616	1	49	0.0	-52.79	366.65	10.77	-42.02
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=NN(C)C(OC(F)F)=C1	REAL300004714617	0	50	0.0	-58.45	397.99	7.35	-51.10
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=NN(C)C(OC(F)F)=C1	REAL300004714617	1	50	0.0	-52.57	391.54	8.05	-44.52
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=CC(C(C)C)=N1	REAL300004714618	0	54	0.0	-55.95	403.70	11.25	-44.70
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=CC(C(C)C)=N1	REAL300004714618	1	54	0.0	-48.59	401.99	11.46	-37.13
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=C(OC(F)F)C=N1	REAL300004714619	0	49	0.0	-61.20	377.94	8.65	-52.55
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=C(OC(F)F)C=N1	REAL300004714619	1	49	0.0	-52.01	371.83	9.05	-42.96
CCC1=CC=CC=C1N1C=C(C(=O)N(CCC(=O)[O-])CC2CCC[N@H+]2CC)N=N1	REAL300004714620	0	58	0.0	-64.30	441.60	11.86	-52.44
CCC1=CC=CC=C1N1C=C(C(=O)N(CCC(=O)[O-])CC2CCC[N@@H+]2CC)N=N1	REAL300004714620	1	58	0.0	-57.93	433.80	12.67	-45.26
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC1=COC2=CC(F)=CC=C12	REAL300004714621	0	52	0.0	-50.30	407.61	11.58	-38.72
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC1=COC2=CC(F)=CC=C12	REAL300004714621	1	52	0.0	-50.49	404.24	12.22	-38.27
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CN(C)S(=O)(=O)N(C)C	REAL300004714622	0	55	0.0	-54.40	425.62	5.94	-48.46
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CN(C)S(=O)(=O)N(C)C	REAL300004714622	1	55	0.0	-49.07	423.24	6.50	-42.57
CCC(=CC(=O)N(CCC(=O)[O-])CC1CCC[N@H+]1CC)CC	REAL300004714623	0	52	0.0	-53.27	372.66	10.03	-43.24
CCC(=CC(=O)N(CCC(=O)[O-])CC1CCC[N@@H+]1CC)CC	REAL300004714623	1	52	0.0	-44.38	371.03	10.94	-33.44
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)COC1CCOC1	REAL300004714624	0	51	0.0	-44.57	373.60	7.66	-36.91
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)COC1CCOC1	REAL300004714624	1	51	0.0	-47.22	380.00	8.51	-38.71
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CN(C)C1CCSC1	REAL300004714625	1	55	0.0	-48.16	406.61	8.87	-39.29
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CN(C)C1CCSC1	REAL300004714625	1	55	0.0	-50.40	399.37	9.34	-41.06
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=C2C=CN(CC(C)C)C2=CC=C1	REAL300004714626	0	62	0.0	-52.90	458.27	14.45	-38.45
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=C2C=CN(CC(C)C)C2=CC=C1	REAL300004714626	1	62	0.0	-54.70	452.96	13.30	-41.40
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CN(C2=CC=CC=C2C)N=N1	REAL300004714627	0	55	0.0	-64.68	422.49	11.10	-53.58
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CN(C2=CC=CC=C2C)N=N1	REAL300004714627	1	55	0.0	-54.99	413.52	11.27	-43.72
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=C(C)OC(C(C)C)=N1	REAL300004714628	0	54	0.0	-56.92	411.39	9.13	-47.79
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=C(C)OC(C(C)C)=N1	REAL300004714628	1	54	0.0	-57.80	402.04	8.88	-48.92
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C(C)OCC1=CC=NC=C1	REAL300004714629	0	55	0.0	-55.93	422.20	10.20	-45.73
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C(C)OCC1=CC=NC=C1	REAL300004714629	1	55	0.0	-81.63	412.68	9.40	-72.23
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)[C@@H]1C[C@H]1C1=CN=CN1C	REAL300004714630	0	53	0.0	-59.06	402.52	11.12	-47.94
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)[C@@H]1C[C@H]1C1=CN=CN1C	REAL300004714630	1	53	0.0	-52.83	402.10	12.38	-40.45
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CCC1=NNN=C1	REAL300004714631	0	48	0.0	-49.39	368.73	7.18	-42.21
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CCC1=NNN=C1	REAL300004714631	1	48	0.0	-52.33	365.23	7.67	-44.66
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CCC1=CNN=N1	REAL300004714631	1	48	0.0	-52.54	368.83	7.25	-45.29
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CCC1=CNN=N1	REAL300004714631	1	48	0.0	-58.69	365.32	7.75	-50.94
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CN(CC(O)CO)N=C1	REAL300004714632	0	54	0.0	-67.68	406.32	2.16	-65.52
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CN(CC(O)CO)N=C1	REAL300004714632	1	54	0.0	-65.37	406.24	2.45	-62.92
CCC1=CC=C(CC(=O)N(CCC(=O)[O-])CC2CCC[N@H+]2CC)N=C1	REAL300004714633	0	54	0.0	-52.55	408.31	10.59	-41.96
CCC1=CC=C(CC(=O)N(CCC(=O)[O-])CC2CCC[N@@H+]2CC)N=C1	REAL300004714633	1	54	0.0	-50.65	408.85	11.51	-39.14
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=NNC=C1C	REAL300004714634	0	46	0.0	-56.31	343.01	7.52	-48.79
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=NNC=C1C	REAL300004714634	1	46	0.0	-48.96	347.92	8.03	-40.93
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=NN(C)C2=C1CCCC2	REAL300004714635	0	56	0.0	-50.23	407.81	11.33	-38.90
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=NN(C)C2=C1CCCC2	REAL300004714635	1	56	0.0	-50.49	407.60	11.66	-38.83
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CSC(CO)=N1	REAL300004714636	0	46	0.0	-49.22	361.98	5.97	-43.25
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CSC(CO)=N1	REAL300004714636	1	46	0.0	-58.71	362.25	5.14	-53.57
CCON1CCC(CC(=O)N(CCC(=O)[O-])CC2CCC[N@@H+]2CC)CC1	REAL300004714637	0	61	0.0	-49.45	442.75	10.75	-38.70
CCON1CCC(CC(=O)N(CCC(=O)[O-])CC2CCC[N@H+]2CC)CC1	REAL300004714637	1	61	0.0	-46.97	445.54	10.33	-36.64
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)[C@@H]1C[C@H]1C1=CC=CN=C1	REAL300004714638	0	52	0.0	-55.98	394.26	10.11	-45.87
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)[C@@H]1C[C@H]1C1=CC=CN=C1	REAL300004714638	1	52	0.0	-51.03	395.36	11.26	-39.77
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CCC1=CNN=C1	REAL300004714639	0	49	0.0	-51.42	374.79	8.59	-42.83
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CCC1=CNN=C1	REAL300004714639	1	49	0.0	-52.52	371.24	9.08	-43.44
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC1=C(C)C=C(N(C)C)C=C1C	REAL300004714643	0	63	0.0	-48.84	458.86	12.60	-36.24
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC1=C(C)C=C(N(C)C)C=C1C	REAL300004714643	1	63	0.0	-49.46	459.05	13.18	-36.28
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=C(C)N=C2C(=C1)C(C)=NN2C	REAL300004714645	0	57	0.0	-57.13	437.66	10.65	-46.48
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=C(C)N=C2C(=C1)C(C)=NN2C	REAL300004714645	1	57	0.0	-61.27	430.36	9.76	-51.51
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=C(C)C2=C(C)C=CN=C2S1	REAL300004714646	0	54	0.0	-62.19	407.73	10.08	-52.11
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=C(C)C2=C(C)C=CN=C2S1	REAL300004714646	1	54	0.0	-56.88	398.68	10.89	-45.99
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CNC1=CC=CC(Cl)=C1	REAL300004714647	0	51	0.0	-46.15	402.98	9.93	-36.22
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CNC1=CC=CC(Cl)=C1	REAL300004714647	1	51	0.0	-47.00	400.67	10.44	-36.56
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC(C2=CC=CC(F)=C2)=NO1	REAL300004714648	0	52	0.0	-59.41	415.27	11.15	-48.26
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC(C2=CC=CC(F)=C2)=NO1	REAL300004714648	1	52	0.0	-50.50	401.07	11.13	-39.37
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC1=CC=C(C(C)=O)C=C1	REAL300004714649	0	54	0.0	-49.64	416.34	11.80	-37.84
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC1=CC=C(C(C)=O)C=C1	REAL300004714649	1	54	0.0	-50.20	407.91	12.09	-38.11
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CN=CC(C2=CN(C)N=C2)=C1	REAL300004714650	0	55	0.0	-63.89	417.37	9.03	-54.86
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CN=CC(C2=CN(C)N=C2)=C1	REAL300004714650	1	55	0.0	-61.64	409.74	8.79	-52.85
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CCC1=NC2=CC=CNC2=N1	REAL300004714651	0	54	0.0	-71.89	412.50	9.66	-62.23
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CCC1=NC2=CC=CNC2=N1	REAL300004714651	1	54	0.0	-64.80	413.98	10.74	-54.06
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C(C)N1CCC2=CC=CC=C2C1	REAL300004714652	0	61	0.0	-54.16	431.10	9.96	-44.20
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C(C)N1CCC2=CC=CC=C2C1	REAL300004714652	1	61	0.0	-48.28	435.56	11.55	-36.73
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=NC=CN2C=CN=C12	REAL300004714653	0	48	0.0	-52.39	364.53	10.69	-41.70
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=NC=CN2C=CN=C12	REAL300004714653	1	48	0.0	-48.22	359.29	10.21	-38.01
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=NC(C)=C(C)N=C1C	REAL300004714654	0	53	0.0	-60.18	394.26	7.61	-52.57
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=NC(C)=C(C)N=C1C	REAL300004714654	1	53	0.0	-59.46	396.63	7.90	-51.56
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=NC2=CC=C(C)C=C2C=C1	REAL300004714655	0	54	0.0	-59.93	411.22	12.24	-47.69
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=NC2=CC=C(C)C=C2C=C1	REAL300004714655	1	54	0.0	-60.36	403.38	11.84	-48.52
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CCC1=CN=CC(C)=C1	REAL300004714656	0	54	0.0	-50.60	411.23	10.98	-39.62
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CCC1=CN=CC(C)=C1	REAL300004714656	1	54	0.0	-49.35	407.68	11.46	-37.89
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=NC2=CN=CC=C2S1	REAL300004714657	0	47	0.0	-59.02	380.10	8.91	-50.11
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=NC2=CN=CC=C2S1	REAL300004714657	1	47	0.0	-51.28	373.26	9.61	-41.67
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=COC2=CC=C(OC)C=C12	REAL300004714658	0	53	0.0	-55.54	401.62	10.34	-45.20
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=COC2=CC=C(OC)C=C12	REAL300004714658	1	53	0.0	-47.59	396.60	10.29	-37.30
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)COCC1=NC=C(C)O1	REAL300004714659	0	52	0.0	-52.96	405.22	7.11	-45.85
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)COCC1=NC=C(C)O1	REAL300004714659	1	52	0.0	-52.09	401.88	7.65	-44.44
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=NC2=NNN=C21	REAL300004714660	0	47	0.0	-53.46	363.62	6.41	-47.05
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=NC2=NNN=C21	REAL300004714660	1	47	0.0	-64.71	363.34	6.38	-58.33
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=NN2CCCOC2=C1	REAL300004714661	0	51	0.0	-57.69	388.66	7.51	-50.18
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=NN2CCCOC2=C1	REAL300004714661	1	51	0.0	-47.70	374.54	7.51	-40.19
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=C2OCC(C)(C)C2=C1	REAL300004714662	0	57	0.0	-55.36	416.78	10.37	-44.99
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=C2OCC(C)(C)C2=C1	REAL300004714662	1	57	0.0	-52.52	415.06	11.49	-41.03
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1CC12CCOC1=CC=CC=C12	REAL300004714663	0	58	0.0	-56.17	424.11	11.35	-44.82
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1CC12CCOC1=CC=CC=C12	REAL300004714663	1	58	0.0	-54.14	420.50	11.22	-42.92
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC(C)=CC(Br)=C1	REAL300004714664	0	49	0.0	-56.98	386.69	10.90	-46.08
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC(C)=CC(Br)=C1	REAL300004714664	1	49	0.0	-53.48	382.20	10.62	-42.86
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C(CC1=CC=CC=C1)OC	REAL300004714665	0	56	0.0	-54.51	407.87	10.77	-43.74
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C(CC1=CC=CC=C1)OC	REAL300004714665	1	56	0.0	-78.39	408.86	10.63	-67.76
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CCC1=NN=CN1	REAL300004714666	0	48	0.0	-54.82	368.94	9.53	-45.29
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CCC1=NN=CN1	REAL300004714666	1	48	0.0	-60.49	365.39	10.01	-50.48
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CCC1=NNC=N1	REAL300004714666	1	48	0.0	-51.72	369.37	8.99	-42.73
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CCC1=NNC=N1	REAL300004714666	1	48	0.0	-52.56	366.00	9.62	-42.94
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CCOCC1	REAL300004714667	0	48	0.0	-50.86	349.49	7.56	-43.30
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CCOCC1	REAL300004714667	1	48	0.0	-45.86	343.88	8.29	-37.57
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=C2N=CSC2=CC=C1	REAL300004714668	0	48	0.0	-53.63	371.24	8.87	-44.76
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=C2N=CSC2=CC=C1	REAL300004714668	1	48	0.0	-54.24	376.19	10.05	-44.19
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CN(CCOC)N=C1C	REAL300004714669	0	56	0.0	-52.88	418.95	7.71	-45.17
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CN(CCOC)N=C1C	REAL300004714669	1	56	0.0	-52.14	415.82	7.58	-44.56
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1CC2CSCC(C1)C2=O	REAL300004714670	0	56	0.0	-74.92	403.45	9.87	-65.05
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1CC2CSCC(C1)C2=O	REAL300004714670	1	56	0.0	-52.39	394.65	11.05	-41.34
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CS(=O)(=O)C1CC1	REAL300004714671	0	49	0.0	-53.35	385.51	6.96	-46.39
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CS(=O)(=O)C1CC1	REAL300004714671	1	49	0.0	-58.13	377.13	6.22	-51.91
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C(O)C(C)C1=CC=C(C)C=C1	REAL300004714672	0	59	0.0	-55.77	422.30	10.13	-45.64
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C(O)C(C)C1=CC=C(C)C=C1	REAL300004714672	1	59	0.0	-55.25	429.19	10.51	-44.74
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=NN(CC2=CC=CC=C2)C=C1	REAL300004714673	0	56	0.0	-57.06	420.01	11.76	-45.30
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=NN(CC2=CC=CC=C2)C=C1	REAL300004714673	1	56	0.0	-47.49	417.81	12.12	-35.37
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=NN(C2CCCCC2)C=C1	REAL300004714674	0	59	0.0	-58.75	428.70	11.18	-47.57
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=NN(C2CCCCC2)C=C1	REAL300004714674	1	59	0.0	-50.86	430.47	12.44	-38.42
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CN=C(NC)C=N1	REAL300004714675	0	49	0.0	-54.74	376.36	7.32	-47.42
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CN=C(NC)C=N1	REAL300004714675	1	49	0.0	-48.88	368.28	8.07	-40.81
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CN=C(N(C)C)C=N1	REAL300004714676	0	52	0.0	-55.84	386.48	8.70	-47.14
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CN=C(N(C)C)C=N1	REAL300004714676	1	52	0.0	-45.52	380.86	9.23	-36.29
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CN=C(OC2=CC=CC=C2)C=N1	REAL300004714677	0	55	0.0	-56.89	433.20	9.77	-47.12
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CN=C(OC2=CC=CC=C2)C=N1	REAL300004714677	1	55	0.0	-47.71	419.40	9.72	-37.99
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CN=C(OC(C)C)C=N1	REAL300004714678	0	54	0.0	-55.28	415.61	8.01	-47.27
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CN=C(OC(C)C)C=N1	REAL300004714678	1	54	0.0	-46.38	401.54	7.98	-38.40
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CN1C=NC(N)=N1	REAL300004714681	0	47	0.0	-48.66	353.98	9.29	-39.37
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CN1C=NC(N)=N1	REAL300004714681	1	47	0.0	-49.02	359.56	10.21	-38.81
CCC1=NC=CN1C(C)CC(=O)N(CCC(=O)[O-])CC1CCC[N@H+]1CC	REAL300004714683	0	58	0.0	-50.75	431.67	11.64	-39.11
CCC1=NC=CN1C(C)CC(=O)N(CCC(=O)[O-])CC1CCC[N@@H+]1CC	REAL300004714683	1	58	0.0	-56.75	423.28	10.93	-45.82
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1CCN(OC)CC1	REAL300004714684	0	55	0.0	-48.34	405.95	8.40	-39.94
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1CCN(OC)CC1	REAL300004714684	1	55	0.0	-49.05	379.07	7.83	-41.22
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=NC(NC2CCC2)=C1	REAL300004714685	0	57	0.0	-58.10	416.40	9.68	-48.42
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=NC(NC2CCC2)=C1	REAL300004714685	1	57	0.0	-51.05	415.85	10.61	-40.44
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CNC=C2N=CN=C21	REAL300004714687	0	48	0.0	-80.48	353.30	8.06	-72.42
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CNC=C2N=CN=C21	REAL300004714687	1	48	0.0	-77.98	361.61	7.61	-70.37
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=C2NC=NC2=CN=C1	REAL300004714687	1	48	0.0	-68.54	351.01	6.78	-61.76
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=C2NC=NC2=CN=C1	REAL300004714687	1	48	0.0	-55.10	364.46	8.53	-46.57
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=NNC(C2CCCN2C)=C1	REAL300004714688	0	58	0.0	-55.86	428.22	7.33	-48.53
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=NNC(C2CCCN2C)=C1	REAL300004714688	1	58	0.0	-48.88	428.63	8.42	-40.46
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC(C2CCCN2C)=NN1	REAL300004714688	1	58	0.0	-54.23	425.04	7.23	-47.00
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC(C2CCCN2C)=NN1	REAL300004714688	1	58	0.0	-48.38	416.24	8.12	-40.26
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC1=CC=C(N2C=CN=C2)C=C1	REAL300004714689	0	56	0.0	-51.46	429.50	13.69	-37.77
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC1=CC=C(N2C=CN=C2)C=C1	REAL300004714689	1	56	0.0	-54.86	427.04	13.27	-41.59
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC1=CN=CC=C1C	REAL300004714690	0	51	0.0	-50.29	378.58	9.80	-40.49
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC1=CN=CC=C1C	REAL300004714690	1	51	0.0	-47.59	381.25	10.51	-37.08
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1CCN(C)C2=CC=CC=C21	REAL300004714691	0	58	0.0	-46.64	409.47	10.50	-36.14
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1CCN(C)C2=CC=CC=C21	REAL300004714691	1	58	0.0	-50.55	407.20	10.84	-39.71
CCC1=CNC(CC(=O)N(CCC(=O)[O-])CC2CCC[N@H+]2CC)=N1	REAL300004714692	0	52	0.0	-48.23	395.29	9.22	-39.01
CCC1=CNC(CC(=O)N(CCC(=O)[O-])CC2CCC[N@@H+]2CC)=N1	REAL300004714692	1	52	0.0	-53.51	394.43	9.82	-43.69
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1CN(C)CC(C)O1	REAL300004714693	0	55	0.0	-52.97	400.72	7.30	-45.67
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1CN(C)CC(C)O1	REAL300004714693	1	55	0.0	-55.66	398.74	6.81	-48.85
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CN(C)C(=O)NC1=O	REAL300004714694	0	49	0.0	-64.10	374.42	5.61	-58.49
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CN(C)C(=O)NC1=O	REAL300004714694	1	49	0.0	-64.46	379.29	7.01	-57.45
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC(C(F)(F)F)=CNC1=O	REAL300004714695	0	49	0.0	-61.34	383.04	8.20	-53.14
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC(C(F)(F)F)=CNC1=O	REAL300004714695	1	49	0.0	-56.83	387.27	8.66	-48.17
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC1=NN2C=CC=NC2=N1	REAL300004714696	0	50	0.0	-58.72	390.58	11.06	-47.66
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC1=NN2C=CC=NC2=N1	REAL300004714696	1	50	0.0	-60.17	387.20	11.70	-48.47
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=NN(C)C=C1	REAL300004714697	0	46	0.0	-56.75	355.57	8.45	-48.30
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=NN(C)C=C1	REAL300004714697	1	46	0.0	-50.14	348.41	9.25	-40.89
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC2=C(C)NN=C2N=C1	REAL300004714698	0	51	0.0	-69.45	382.21	7.70	-61.75
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC2=C(C)NN=C2N=C1	REAL300004714698	1	51	0.0	-68.77	382.54	7.77	-61.00
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CN1CCCC1	REAL300004714699	1	51	0.0	-52.33	366.92	6.89	-45.44
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CN1CCCC1	REAL300004714699	1	51	0.0	-52.26	364.91	6.78	-45.48
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C(C)N1CCOCC1	REAL300004714700	0	55	0.0	-53.92	391.26	5.94	-47.98
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C(C)N1CCOCC1	REAL300004714700	1	55	0.0	-50.55	389.09	6.85	-43.70
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CN1C=CN=C1C	REAL300004714701	0	49	0.0	-50.81	370.00	9.93	-40.88
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CN1C=CN=C1C	REAL300004714701	1	49	0.0	-56.07	370.84	9.29	-46.78
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=NNC2=C1CCCCC2	REAL300004714702	0	56	0.0	-55.43	407.48	9.97	-45.46
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=NNC2=C1CCCCC2	REAL300004714702	1	56	0.0	-49.80	401.36	10.72	-39.08
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C(C)CN1CCOCC1	REAL300004714703	1	58	0.0	-53.71	423.20	7.34	-46.37
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C(C)CN1CCOCC1	REAL300004714703	1	58	0.0	-46.94	412.77	8.11	-38.83
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=CN1C(C)C	REAL300004714704	0	53	0.0	-55.02	391.39	10.67	-44.35
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=CN1C(C)C	REAL300004714704	1	53	0.0	-49.62	383.02	11.51	-38.11
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC2=NC=CC=C2C=C1	REAL300004714705	0	51	0.0	-56.41	388.62	9.98	-46.43
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC2=NC=CC=C2C=C1	REAL300004714705	1	51	0.0	-48.79	383.94	10.97	-37.82
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)[C@H](O)C(C)C	REAL300004714706	0	49	0.0	-51.58	362.18	6.05	-45.53
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)[C@H](O)C(C)C	REAL300004714706	1	49	0.0	-46.43	351.10	7.71	-38.72
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)[C@@H](O)C(C)C	REAL300004714707	0	49	0.0	-53.00	358.34	6.90	-46.10
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)[C@@H](O)C(C)C	REAL300004714707	1	49	0.0	-51.35	346.64	6.35	-45.00
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=NC=N1	REAL300004714708	0	44	0.0	-56.54	333.83	8.94	-47.60
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=NC=N1	REAL300004714708	1	44	0.0	-49.54	334.56	10.09	-39.45
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CN=CC=C1C	REAL300004714709	0	48	0.0	-56.61	360.85	8.45	-48.16
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CN=CC=C1C	REAL300004714709	1	48	0.0	-50.15	356.84	9.42	-40.73
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=NC=C1C	REAL300004714710	0	48	0.0	-56.66	359.26	8.38	-48.28
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=NC=C1C	REAL300004714710	1	48	0.0	-50.88	359.66	9.67	-41.21
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=C(O)C(C)=C1	REAL300004714711	0	50	0.0	-57.72	375.38	7.54	-50.18
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=C(O)C(C)=C1	REAL300004714711	1	50	0.0	-51.11	376.13	8.53	-42.58
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=COC(C)=N1	REAL300004714712	0	45	0.0	-55.88	350.79	7.01	-48.87
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=COC(C)=N1	REAL300004714712	1	45	0.0	-46.92	336.66	6.99	-39.93
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=NC(C)=C1	REAL300004714713	0	48	0.0	-57.98	354.43	8.42	-49.56
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=NC(C)=C1	REAL300004714713	1	48	0.0	-50.83	355.19	9.39	-41.44
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=NN2C=CC=NC2=C1	REAL300004714714	0	48	0.0	-53.67	367.55	10.00	-43.67
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=NN2C=CC=NC2=C1	REAL300004714714	1	48	0.0	-60.67	367.99	9.07	-51.60
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC1=CC=CO1	REAL300004714715	0	46	0.0	-48.35	354.29	9.45	-38.90
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC1=CC=CO1	REAL300004714715	1	46	0.0	-47.64	350.78	9.94	-37.70
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC2=CC=C(C)N=C2C=C1	REAL300004714716	0	54	0.0	-59.32	402.12	10.23	-49.09
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC2=CC=C(C)N=C2C=C1	REAL300004714716	1	54	0.0	-59.31	402.11	10.31	-49.00
CCC(C)CCC(=O)N(CCC(=O)[O-])CC1CCC[N@@H+]1CC	REAL300004714717	0	54	0.0	-49.83	389.86	10.61	-39.22
CCC(C)CCC(=O)N(CCC(=O)[O-])CC1CCC[N@H+]1CC	REAL300004714717	1	54	0.0	-45.10	392.15	10.90	-34.20
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC(Cl)=CC(OC)=C1	REAL300004714718	0	50	0.0	-54.01	386.26	9.20	-44.81
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC(Cl)=CC(OC)=C1	REAL300004714718	1	50	0.0	-50.21	384.48	10.32	-39.89
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=C(C)SC=C1	REAL300004714719	0	46	0.0	-51.62	355.15	9.51	-42.11
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=C(C)SC=C1	REAL300004714719	1	46	0.0	-47.19	356.75	10.58	-36.61
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=C2NC=NC2=CC=C1	REAL300004714720	0	49	0.0	-55.85	371.48	9.50	-46.35
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=C2NC=NC2=CC=C1	REAL300004714720	1	49	0.0	-54.74	371.13	10.27	-44.47
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=C2N=CNC2=CC=C1	REAL300004714720	1	49	0.0	-56.43	372.63	9.46	-46.97
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=C2N=CNC2=CC=C1	REAL300004714720	1	49	0.0	-54.66	372.69	10.50	-44.16
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=C(C)OC(C)=N1	REAL300004714721	0	48	0.0	-56.35	369.06	7.77	-48.58
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=C(C)OC(C)=N1	REAL300004714721	1	48	0.0	-57.24	359.73	7.51	-49.73
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CN1CCC(C)CC1	REAL300004714722	1	57	0.0	-51.38	406.30	8.50	-42.88
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CN1CCC(C)CC1	REAL300004714722	1	57	0.0	-51.76	405.24	8.42	-43.34
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=CC(N2CCCC2)=C1	REAL300004714723	0	58	0.0	-55.13	421.35	10.12	-45.01
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=CC(N2CCCC2)=C1	REAL300004714723	1	58	0.0	-46.19	418.11	11.11	-35.08
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC1=COC2=CC=CC=C12	REAL300004714724	0	52	0.0	-51.12	401.28	11.52	-39.60
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC1=COC2=CC=CC=C12	REAL300004714724	1	52	0.0	-55.17	397.59	10.87	-44.30
CCCC1=CC(C(=O)N(CCC(=O)[O-])CC2CCC[N@@H+]2CC)=NO1	REAL300004714725	0	51	0.0	-52.33	385.91	11.15	-41.18
CCCC1=CC(C(=O)N(CCC(=O)[O-])CC2CCC[N@H+]2CC)=NO1	REAL300004714725	1	51	0.0	-58.06	393.64	10.33	-47.73
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CCC1=C(C)N=CS1	REAL300004714726	0	51	0.0	-55.38	388.67	8.72	-46.66
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CCC1=C(C)N=CS1	REAL300004714726	1	51	0.0	-50.47	394.92	10.33	-40.14
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC2=CC(C)=CC=C2S1	REAL300004714727	0	52	0.0	-48.89	394.61	12.17	-36.72
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC2=CC(C)=CC=C2S1	REAL300004714727	1	52	0.0	-49.02	398.86	12.36	-36.66
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CCC1=CC=C(F)C=C1F	REAL300004714728	0	52	0.0	-46.42	406.91	12.22	-34.20
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CCC1=CC=C(F)C=C1F	REAL300004714728	1	52	0.0	-53.53	403.43	11.43	-42.10
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CNC1=C(C)C=CC=C1C	REAL300004714729	0	57	0.0	-49.46	424.04	10.85	-38.61
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CNC1=C(C)C=CC=C1C	REAL300004714729	1	57	0.0	-53.69	411.45	9.90	-43.79
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=C(OC2CCC2)C=C1	REAL300004714730	0	57	0.0	-50.49	430.81	11.68	-38.81
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=C(OC2CCC2)C=C1	REAL300004714730	1	57	0.0	-52.02	417.26	10.95	-41.07
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1CCC2=CNN=C2C1	REAL300004714731	0	53	0.0	-56.24	389.83	9.09	-47.15
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1CCC2=CNN=C2C1	REAL300004714731	1	53	0.0	-56.86	380.95	9.44	-47.42
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CN=C(NC2CC2)S1	REAL300004714732	0	51	0.0	-51.94	392.57	8.22	-43.72
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CN=C(NC2CC2)S1	REAL300004714732	1	51	0.0	-45.09	393.38	9.43	-35.66
CCN1CCOC(C(=O)N(CCC(=O)[O-])CC2CCC[N@@H+]2CC)C1	REAL300004714733	0	55	0.0	-49.87	394.41	7.74	-42.13
CCN1CCOC(C(=O)N(CCC(=O)[O-])CC2CCC[N@H+]2CC)C1	REAL300004714733	1	55	0.0	-55.31	393.64	6.82	-48.49
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CCCOC1=CC=CN=C1	REAL300004714734	0	55	0.0	-49.41	419.79	9.92	-39.49
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CCCOC1=CC=CN=C1	REAL300004714734	1	55	0.0	-50.13	416.24	10.41	-39.72
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC(C2=CC=CC=C2)=NS1	REAL300004714735	0	52	0.0	-51.90	400.67	11.53	-40.37
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC(C2=CC=CC=C2)=NS1	REAL300004714735	1	52	0.0	-59.01	402.87	11.49	-47.52
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1CCSC2=CC=CC=C21	REAL300004714736	0	54	0.0	-50.88	409.82	12.23	-38.65
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1CCSC2=CC=CC=C21	REAL300004714736	1	54	0.0	-50.13	394.97	12.48	-37.65
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)[C@H](C)CC1=CC=CC=C1	REAL300004714737	0	55	0.0	-71.38	398.30	11.21	-60.17
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)[C@H](C)CC1=CC=CC=C1	REAL300004714737	1	55	0.0	-47.70	405.12	12.68	-35.02
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC(C)(O)C1=CC=CC=C1	REAL300004714738	0	56	0.0	-45.66	413.38	10.22	-35.44
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC(C)(O)C1=CC=CC=C1	REAL300004714738	1	56	0.0	-48.25	412.52	10.68	-37.57
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=C(C(C)(C)C)S1	REAL300004714739	0	55	0.0	-51.35	417.69	11.11	-40.24
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=C(C(C)(C)C)S1	REAL300004714739	1	55	0.0	-45.61	410.97	11.96	-33.65
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC1=NSC2=CC=CC=C21	REAL300004714740	0	51	0.0	-55.42	393.85	10.14	-45.28
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC1=NSC2=CC=CC=C21	REAL300004714740	1	51	0.0	-46.96	400.74	11.78	-35.18
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC(O)(CC)C1=CC=CC=C1	REAL300004714741	0	59	0.0	-46.88	432.10	10.86	-36.02
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC(O)(CC)C1=CC=CC=C1	REAL300004714741	1	59	0.0	-52.38	427.67	10.30	-42.08
CCCC(=CC(=O)N(CCC(=O)[O-])CC1CCC[N@@H+]1CC)CCC	REAL300004714742	0	58	0.0	-45.22	423.29	13.03	-32.19
CCCC(=CC(=O)N(CCC(=O)[O-])CC1CCC[N@H+]1CC)CCC	REAL300004714742	1	58	0.0	-52.04	423.76	12.00	-40.04
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C=C1CCC(C(C)(C)C)CC1	REAL300004714743	0	65	0.0	-51.30	458.15	12.97	-38.33
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C=C1CCC(C(C)(C)C)CC1	REAL300004714743	1	65	0.0	-45.71	450.31	13.98	-31.73
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=C(C)SN=C1C	REAL300004714744	0	48	0.0	-57.75	372.24	8.50	-49.25
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=C(C)SN=C1C	REAL300004714744	1	48	0.0	-57.40	371.96	8.39	-49.01
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C(C)C1=CC=C2OCOC2=C1	REAL300004714745	0	55	0.0	-76.85	414.56	9.91	-66.94
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C(C)C1=CC=C2OCOC2=C1	REAL300004714745	1	55	0.0	-77.21	408.64	9.48	-67.73
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1CCC(=O)C(C)C1	REAL300004714746	0	54	0.0	-53.68	389.58	9.63	-44.05
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1CCC(=O)C(C)C1	REAL300004714746	1	54	0.0	-48.76	379.09	10.49	-38.27
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=C(C)C2=C1CCC2	REAL300004714747	0	56	0.0	-54.00	401.82	11.76	-42.24
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=C(C)C2=C1CCC2	REAL300004714747	1	56	0.0	-42.82	395.59	12.18	-30.64
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1CC(C)CC(C)C1	REAL300004714748	0	58	0.0	-50.65	417.88	11.49	-39.16
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1CC(C)CC(C)C1	REAL300004714748	1	58	0.0	-62.69	397.98	11.87	-50.82
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)COC1=CC(F)=CC(F)=C1	REAL300004714749	0	50	0.0	-46.93	395.28	11.29	-35.64
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)COC1=CC(F)=CC(F)=C1	REAL300004714749	1	50	0.0	-53.26	386.69	10.41	-42.85
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=C(N(C)C)C=N1	REAL300004714750	0	53	0.0	-57.15	390.49	9.37	-47.78
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=C(N(C)C)C=N1	REAL300004714750	1	53	0.0	-50.39	389.77	10.68	-39.71
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1CCC(C)(C)CC1	REAL300004714751	0	58	0.0	-45.57	409.26	11.56	-34.01
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1CCC(C)(C)CC1	REAL300004714751	1	58	0.0	-48.25	389.33	11.57	-36.68
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=C(CO)C=C1OC	REAL300004714752	0	54	0.0	-56.40	393.99	6.76	-49.64
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=C(CO)C=C1OC	REAL300004714752	1	54	0.0	-55.68	400.03	7.11	-48.57
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C[C@@H]1CCCC[C@H]1O	REAL300004714753	0	56	0.0	-43.39	393.09	7.87	-35.52
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C[C@@H]1CCCC[C@H]1O	REAL300004714753	1	56	0.0	-54.00	400.65	7.68	-46.32
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=C(C(C)=O)C(O)=C1	REAL300004714754	0	52	0.0	-56.89	396.94	8.72	-48.17
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=C(C(C)=O)C(O)=C1	REAL300004714754	1	52	0.0	-50.61	396.64	9.70	-40.91
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CCC1=CC=CC2=C1OCO2	REAL300004714755	0	55	0.0	-53.26	421.00	10.77	-42.49
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CCC1=CC=CC2=C1OCO2	REAL300004714755	1	55	0.0	-56.84	417.58	9.99	-46.85
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=NN(CCN2C=CC=N2)C=C1	REAL300004714756	0	56	0.0	-65.22	431.71	9.96	-55.26
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=NN(CCN2C=CC=N2)C=C1	REAL300004714756	1	56	0.0	-53.47	425.20	10.29	-43.18
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=NN1CC(F)F	REAL300004714757	0	49	0.0	-52.42	380.26	8.69	-43.73
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=NN1CC(F)F	REAL300004714757	1	49	0.0	-48.88	373.17	9.45	-39.43
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=C(CN2C=CN=N2)C=C1	REAL300004714758	0	55	0.0	-53.76	430.22	10.65	-43.11
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=C(CN2C=CN=N2)C=C1	REAL300004714758	1	55	0.0	-57.41	417.17	9.80	-47.61
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=NC(S(N)(=O)=O)=C1	REAL300004714759	0	50	0.0	-58.00	388.21	2.65	-55.35
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=NC(S(N)(=O)=O)=C1	REAL300004714759	1	50	0.0	-57.78	389.93	2.45	-55.33
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC1=C2CCCCC2=NN1	REAL300004714760	0	56	0.0	-50.59	413.48	9.94	-40.65
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC1=C2CCCCC2=NN1	REAL300004714760	1	56	0.0	-52.99	413.43	9.57	-43.42
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1CCCC2=NNC=C21	REAL300004714761	0	53	0.0	-53.29	376.11	7.67	-45.62
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1CCCC2=NNC=C21	REAL300004714761	1	53	0.0	-56.95	387.21	8.43	-48.52
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1CCCC2=C1C=NN2	REAL300004714761	1	53	0.0	-57.98	378.10	7.71	-50.27
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1CCCC2=C1C=NN2	REAL300004714761	1	53	0.0	-55.40	376.38	7.87	-47.53
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC1=CC=NC=C1C	REAL300004714763	0	51	0.0	-49.09	381.59	9.91	-39.18
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC1=CC=NC=C1C	REAL300004714763	1	51	0.0	-49.02	381.41	10.53	-38.49
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1CCCOCC1	REAL300004714764	0	53	0.0	-53.13	370.47	7.99	-45.14
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1CCCOCC1	REAL300004714764	1	53	0.0	-47.48	368.06	8.91	-38.57
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC(O)COCC1=CC=CC=C1	REAL300004714765	0	60	0.0	-50.24	460.14	9.84	-40.40
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC(O)COCC1=CC=CC=C1	REAL300004714765	1	60	0.0	-54.93	456.37	9.30	-45.63
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC1=CN=CC2=CC=CC=C21	REAL300004714766	0	54	0.0	-50.51	408.43	11.56	-38.95
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC1=CN=CC2=CC=CC=C21	REAL300004714766	1	54	0.0	-49.20	407.00	12.12	-37.08
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=C2C(=CN=C1)N=CN2C	REAL300004714767	0	51	0.0	-62.43	393.75	9.43	-53.00
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=C2C(=CN=C1)N=CN2C	REAL300004714767	1	51	0.0	-57.74	381.54	10.05	-47.69
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=C(C)OC(SC)=C1	REAL300004714769	0	50	0.0	-55.97	390.74	9.82	-46.15
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=C(C)OC(SC)=C1	REAL300004714769	1	50	0.0	-49.38	393.95	10.99	-38.39
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)[C@@H]1C[C@H]1C1=CNC=N1	REAL300004714770	0	50	0.0	-56.55	380.69	9.51	-47.04
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)[C@@H]1C[C@H]1C1=CNC=N1	REAL300004714770	1	50	0.0	-54.94	381.81	10.65	-44.29
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)[C@@H]1C[C@H]1C1=CN=CN1	REAL300004714770	1	50	0.0	-50.50	384.38	10.11	-40.39
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)[C@@H]1C[C@H]1C1=CN=CN1	REAL300004714770	1	50	0.0	-59.97	381.86	9.48	-50.49
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=C(NN2C=CN=C2)C=C1	REAL300004714771	0	55	0.0	-53.68	422.76	11.61	-42.07
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=C(NN2C=CN=C2)C=C1	REAL300004714771	1	55	0.0	-49.92	411.01	11.80	-38.12
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=CC(N2N=NN=C2N)=C1	REAL300004714772	0	53	0.0	-55.89	404.84	9.49	-46.40
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=CC(N2N=NN=C2N)=C1	REAL300004714772	1	53	0.0	-68.00	399.29	10.42	-57.58
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=C2SC=CC2=CC=N1	REAL300004714773	0	48	0.0	-56.46	372.16	10.60	-45.86
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=C2SC=CC2=CC=N1	REAL300004714773	1	48	0.0	-49.01	374.05	11.66	-37.35
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CN=C2COCCN12	REAL300004714774	0	51	0.0	-60.21	380.17	7.37	-52.84
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CN=C2COCCN12	REAL300004714774	1	51	0.0	-51.09	365.64	7.33	-43.76
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC1=C2CCCCN2N=C1	REAL300004714775	0	56	0.0	-53.04	414.44	10.61	-42.43
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC1=C2CCCCN2N=C1	REAL300004714775	1	56	0.0	-48.72	413.72	11.19	-37.53
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C=CC1=NC2=CC=CC=C2C=C1	REAL300004714776	0	55	0.0	-61.97	425.02	11.68	-50.29
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C=CC1=NC2=CC=CC=C2C=C1	REAL300004714776	1	55	0.0	-54.84	424.70	12.98	-41.86
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C=CC1=CC=CN1	REAL300004714777	0	48	0.0	-52.35	361.35	8.95	-43.40
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C=CC1=CC=CN1	REAL300004714777	1	48	0.0	-51.33	366.60	9.29	-42.04
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CN=C2CCCCCN12	REAL300004714778	0	56	0.0	-60.00	401.70	10.06	-49.94
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CN=C2CCCCCN12	REAL300004714778	1	56	0.0	-54.58	392.46	10.87	-43.71
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CN([C@@H]2CC[C@H]2O)N=N1	REAL300004714780	0	53	0.0	-50.75	401.87	5.69	-45.06
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CN([C@@H]2CC[C@H]2O)N=N1	REAL300004714780	1	53	0.0	-67.64	399.28	5.27	-62.37
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)COCC1=CC=NC(OC)=C1	REAL300004714781	0	56	0.0	-50.13	434.93	8.29	-41.84
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)COCC1=CC=NC(OC)=C1	REAL300004714781	1	56	0.0	-56.17	431.48	7.63	-48.54
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)COCC1=CC=C(OC)N=C1	REAL300004714782	0	56	0.0	-50.96	434.85	8.27	-42.69
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)COCC1=CC=C(OC)N=C1	REAL300004714782	1	56	0.0	-55.19	431.44	7.61	-47.58
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)COCC1=CC(=O)NC=C1	REAL300004714783	0	53	0.0	-58.70	410.39	8.59	-50.11
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)COCC1=CC(=O)NC=C1	REAL300004714783	1	53	0.0	-62.95	406.95	7.93	-55.02
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CN2CC(C)CCC2=N1	REAL300004714784	0	56	0.0	-51.13	409.39	12.31	-38.82
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CN2CC(C)CCC2=N1	REAL300004714784	1	56	0.0	-59.89	408.74	11.53	-48.36
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CN=CC(OC)=C1C	REAL300004714785	0	52	0.0	-57.30	391.66	7.76	-49.54
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CN=CC(OC)=C1C	REAL300004714785	1	52	0.0	-51.80	387.93	8.92	-42.88
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC1=CC=CC2=CN=CC=C21	REAL300004714786	0	54	0.0	-51.62	411.14	11.52	-40.10
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC1=CC=CC2=CN=CC=C21	REAL300004714786	1	54	0.0	-52.29	406.83	12.13	-40.16
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CN2CCOCC2=N1	REAL300004714787	0	51	0.0	-59.83	388.04	8.91	-50.92
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CN2CCOCC2=N1	REAL300004714787	1	51	0.0	-53.43	381.73	9.59	-43.84
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC2=C(C)C=CC(F)=C2O1	REAL300004714788	0	52	0.0	-64.67	400.93	11.18	-53.49
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC2=C(C)C=CC(F)=C2O1	REAL300004714788	1	52	0.0	-57.28	401.38	12.27	-45.01
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)[C@@H]1CC[C@H](C(F)(F)F)O1	REAL300004714789	0	50	0.0	-47.69	384.30	9.64	-38.05
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)[C@@H]1CC[C@H](C(F)(F)F)O1	REAL300004714789	1	50	0.0	-51.94	376.22	8.92	-43.02
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=C2C=CC(C)=C(C)N2N=C1	REAL300004714790	0	55	0.0	-61.04	402.90	10.29	-50.75
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=C2C=CC(C)=C(C)N2N=C1	REAL300004714790	1	55	0.0	-58.26	414.41	11.65	-46.61
C=CC(CC)CC(=O)N(CCC(=O)[O-])CC1CCC[N@@H+]1CC	REAL300004714791	0	52	0.0	-45.48	374.10	11.13	-34.35
C=CC(CC)CC(=O)N(CCC(=O)[O-])CC1CCC[N@H+]1CC	REAL300004714791	1	52	0.0	-45.62	387.23	10.75	-34.87
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC1CCCOC1	REAL300004714792	0	53	0.0	-49.35	381.59	8.73	-40.62
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC1CCCOC1	REAL300004714792	1	53	0.0	-52.13	381.71	8.58	-43.55
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CCSCC1=CC=CC=N1	REAL300004714793	0	55	0.0	-49.87	434.44	11.50	-38.37
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CCSCC1=CC=CC=N1	REAL300004714793	1	55	0.0	-50.69	431.08	12.13	-38.56
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=NC(N2C=CN=C2)=C1	REAL300004714794	0	52	0.0	-55.01	393.44	11.08	-43.93
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=NC(N2C=CN=C2)=C1	REAL300004714794	1	52	0.0	-51.90	391.72	12.25	-39.65
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CS(=O)(=O)NC	REAL300004714795	0	47	0.0	-53.56	369.85	3.65	-49.91
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CS(=O)(=O)NC	REAL300004714795	1	47	0.0	-52.08	364.68	4.31	-47.77
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CS(=O)(=O)NC(C)(C)C	REAL300004714796	0	56	0.0	-46.47	407.61	5.33	-41.14
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CS(=O)(=O)NC(C)(C)C	REAL300004714796	1	56	0.0	-50.63	412.78	6.57	-44.06
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CN=C2NC=CC=C12	REAL300004714797	0	49	0.0	-57.78	375.78	10.03	-47.75
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CN=C2NC=CC=C12	REAL300004714797	1	49	0.0	-55.90	369.48	9.31	-46.59
CCN(CC)CC(=O)N(CCC(=O)[O-])CC1CCC[N@@H+]1CC	REAL300004714798	1	53	0.0	-47.65	369.29	8.25	-39.40
CCN(CC)CC(=O)N(CCC(=O)[O-])CC1CCC[N@H+]1CC	REAL300004714798	1	53	0.0	-45.56	378.91	7.93	-37.63
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=C(NC2CC2)N=C1	REAL300004714799	0	54	0.0	-67.69	391.25	8.31	-59.38
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=C(NC2CC2)N=C1	REAL300004714799	1	54	0.0	-57.18	400.34	8.82	-48.36
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=CC(C2=CN=CO2)=C1	REAL300004714801	0	52	0.0	-57.13	398.11	7.94	-49.19
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=CC(C2=CN=CO2)=C1	REAL300004714801	1	52	0.0	-50.35	392.81	8.92	-41.43
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC(O)=CC(Br)=C1	REAL300004714802	0	47	0.0	-54.71	372.32	7.15	-47.56
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC(O)=CC(Br)=C1	REAL300004714802	1	47	0.0	-53.85	371.80	7.11	-46.74
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=CC(N2C=CN=C2)=C1	REAL300004714803	0	53	0.0	-54.17	395.91	11.76	-42.41
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=CC(N2C=CN=C2)=C1	REAL300004714803	1	53	0.0	-50.32	394.19	12.91	-37.41
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=C(C2=CNC=N2)C=C1	REAL300004714804	0	53	0.0	-55.06	410.67	11.44	-43.62
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=C(C2=CNC=N2)C=C1	REAL300004714804	1	53	0.0	-55.67	397.60	10.57	-45.10
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C(C)N1C=NC2=CC=CC=C21	REAL300004714805	0	55	0.0	-56.61	410.17	11.29	-45.32
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C(C)N1C=NC2=CC=CC=C21	REAL300004714805	1	55	0.0	-56.56	412.34	11.36	-45.20
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CN=C(OC)N=C1	REAL300004714806	0	48	0.0	-50.81	367.98	4.73	-46.08
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CN=C(OC)N=C1	REAL300004714806	1	48	0.0	-57.32	362.70	4.11	-53.21
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CNC(C)=CC1=O	REAL300004714807	0	49	0.0	-53.25	368.25	7.41	-45.84
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CNC(C)=CC1=O	REAL300004714807	1	49	0.0	-66.92	359.84	8.36	-58.56
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=C(C2=NNC=N2)C=C1	REAL300004714808	0	52	0.0	-56.57	407.60	11.08	-45.49
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=C(C2=NNC=N2)C=C1	REAL300004714808	1	52	0.0	-60.16	394.53	10.22	-49.94
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=C(C2=NN=CN2)C=C1	REAL300004714808	1	52	0.0	-59.58	406.04	11.41	-48.17
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=C(C2=NN=CN2)C=C1	REAL300004714808	1	52	0.0	-53.28	398.58	11.82	-41.46
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CN=CC(C(F)(F)F)=C1	REAL300004714809	0	48	0.0	-57.80	375.65	8.73	-49.07
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CN=CC(C(F)(F)F)=C1	REAL300004714809	1	48	0.0	-55.40	373.50	8.64	-46.76
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=NC(C(F)(F)F)=C1	REAL300004714810	0	48	0.0	-54.44	372.54	8.84	-45.60
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=NC(C(F)(F)F)=C1	REAL300004714810	1	48	0.0	-51.31	374.45	8.64	-42.67
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC2=C(C=CS2)N1	REAL300004714811	0	47	0.0	-53.08	361.82	9.54	-43.54
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC2=C(C=CS2)N1	REAL300004714811	1	47	0.0	-46.56	361.99	10.63	-35.93
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=C2C=CC=CC2=NN1C	REAL300004714812	0	52	0.0	-61.33	406.60	10.15	-51.18
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=C2C=CC=CC2=NN1C	REAL300004714812	1	52	0.0	-59.80	391.29	10.38	-49.42
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=CC(CN2C=CN=C2)=C1	REAL300004714813	0	56	0.0	-60.84	426.62	12.88	-47.96
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=CC(CN2C=CN=C2)=C1	REAL300004714813	1	56	0.0	-57.02	422.78	12.61	-44.41
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC(=O)NC2=CC=C(F)C=C21	REAL300004714814	0	52	0.0	-58.23	415.04	9.14	-49.09
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC(=O)NC2=CC=C(F)C=C21	REAL300004714814	1	52	0.0	-59.83	405.16	8.80	-51.03
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CSC(N2CCCCC2)=N1	REAL300004714815	0	57	0.0	-55.82	431.05	10.61	-45.21
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CSC(N2CCCCC2)=N1	REAL300004714815	1	57	0.0	-45.74	417.14	10.61	-35.13
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=C2SC=CC2=CC=C1	REAL300004714816	0	49	0.0	-55.73	382.86	11.04	-44.69
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=C2SC=CC2=CC=C1	REAL300004714816	1	49	0.0	-52.22	375.62	10.68	-41.54
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC2=CC(F)=CC=C2N=C1	REAL300004714817	0	51	0.0	-57.72	387.63	9.75	-47.97
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC2=CC(F)=CC=C2N=C1	REAL300004714817	1	51	0.0	-51.48	386.01	10.97	-40.51
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC(O)=CC=C1C	REAL300004714818	0	50	0.0	-49.66	374.51	8.18	-41.48
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC(O)=CC=C1C	REAL300004714818	1	50	0.0	-53.92	374.98	7.20	-46.72
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=C2NC(C)=NC2=CC=C1	REAL300004714819	0	52	0.0	-55.62	393.49	9.33	-46.29
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=C2NC(C)=NC2=CC=C1	REAL300004714819	1	52	0.0	-54.78	391.52	10.19	-44.59
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=C2N=C(C)NC2=CC=C1	REAL300004714819	1	52	0.0	-56.85	388.26	8.91	-47.94
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=C2N=C(C)NC2=CC=C1	REAL300004714819	1	52	0.0	-62.70	395.59	9.19	-53.51
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=NC2=CC=NN2C=C1	REAL300004714820	0	48	0.0	-61.75	365.16	9.92	-51.83
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=NC2=CC=NN2C=C1	REAL300004714820	1	48	0.0	-54.53	366.99	10.97	-43.56
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CCC1=CN=CC=N1	REAL300004714821	0	50	0.0	-49.16	383.91	8.48	-40.68
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CCC1=CN=CC=N1	REAL300004714821	1	50	0.0	-51.79	380.36	8.96	-42.83
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CCCN1C=NC=N1	REAL300004714822	0	51	0.0	-48.36	382.24	11.12	-37.24
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CCCN1C=NC=N1	REAL300004714822	1	51	0.0	-54.94	389.72	11.09	-43.85
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC2=CC=NC=C2C=C1	REAL300004714823	0	51	0.0	-53.73	380.53	9.75	-43.98
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC2=CC=NC=C2C=C1	REAL300004714823	1	51	0.0	-53.59	380.41	9.82	-43.77
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=C2C(=C1)CCN2C	REAL300004714824	0	55	0.0	-54.49	398.90	9.21	-45.28
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=C2C(=C1)CCN2C	REAL300004714824	1	55	0.0	-54.08	400.16	9.18	-44.90
CCC(C)OC1=CC=C(C(=O)N(CCC(=O)[O-])CC2CCC[N@@H+]2CC)C=C1	REAL300004714825	0	59	0.0	-56.24	437.48	11.39	-44.85
CCC(C)OC1=CC=C(C(=O)N(CCC(=O)[O-])CC2CCC[N@H+]2CC)C=C1	REAL300004714825	1	59	0.0	-42.80	431.34	11.62	-31.18
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C(O)C1CCOCC1	REAL300004714826	0	54	0.0	-52.95	384.36	6.39	-46.56
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C(O)C1CCOCC1	REAL300004714826	1	54	0.0	-68.75	386.31	4.87	-63.88
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1CCCC2CCCCC21	REAL300004714827	0	62	0.0	-50.12	420.03	12.21	-37.91
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1CCCC2CCCCC21	REAL300004714827	1	62	0.0	-46.77	410.83	12.84	-33.93
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC1=CC=C(S(C)=O)C=C1	REAL300004714828	0	54	0.0	-60.88	425.76	9.90	-50.98
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC1=CC=C(S(C)=O)C=C1	REAL300004714828	1	54	0.0	-62.98	419.65	10.29	-52.69
CCC1=C(C(=O)N(CCC(=O)[O-])CC2CCC[N@H+]2CC)OC2=CC=CC=C21	REAL300004714829	0	55	0.0	-59.38	417.99	12.16	-47.22
CCC1=C(C(=O)N(CCC(=O)[O-])CC2CCC[N@@H+]2CC)OC2=CC=CC=C21	REAL300004714829	1	55	0.0	-49.91	406.24	12.24	-37.67
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=COC(C2CCCCC2)=N1	REAL300004714830	0	58	0.0	-57.11	434.75	10.26	-46.85
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=COC(C2CCCCC2)=N1	REAL300004714830	1	58	0.0	-47.81	420.59	10.26	-37.55
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1CC(C(C)(C)C)C1	REAL300004714831	0	58	0.0	-50.71	402.63	10.89	-39.82
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1CC(C(C)(C)C)C1	REAL300004714831	1	58	0.0	-45.47	407.07	12.28	-33.19
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1CCCCC1OC	REAL300004714832	0	56	0.0	-44.62	400.09	10.19	-34.43
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1CCCCC1OC	REAL300004714832	1	56	0.0	-63.33	385.58	9.71	-53.62
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CN=C(C(C)(C)C)N=C1	REAL300004714833	0	56	0.0	-52.09	424.45	10.14	-41.95
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CN=C(C(C)(C)C)N=C1	REAL300004714833	1	56	0.0	-52.45	410.25	10.43	-42.02
CCOC1=CN=C(C(=O)N(CCC(=O)[O-])CC2CCC[N@@H+]2CC)C=N1	REAL300004714834	0	51	0.0	-46.20	381.42	7.06	-39.14
CCOC1=CN=C(C(=O)N(CCC(=O)[O-])CC2CCC[N@H+]2CC)C=N1	REAL300004714834	1	51	0.0	-55.17	395.48	7.09	-48.08
CCN1N=C(C)C(C(=O)N(CCC(=O)[O-])CC2CCC[N@@H+]2CC)=N1	REAL300004714835	0	51	0.0	-46.41	376.80	8.23	-38.18
CCN1N=C(C)C(C(=O)N(CCC(=O)[O-])CC2CCC[N@H+]2CC)=N1	REAL300004714835	1	51	0.0	-55.70	390.98	8.23	-47.47
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CN=C(COC)S1	REAL300004714836	0	49	0.0	-54.50	379.15	6.08	-48.42
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CN=C(COC)S1	REAL300004714836	1	49	0.0	-62.91	380.44	7.09	-55.82
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CCC1=CC=C(C)S1	REAL300004714837	0	52	0.0	-46.46	407.05	12.00	-34.46
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CCC1=CC=C(C)S1	REAL300004714837	1	52	0.0	-48.78	403.50	12.49	-36.29
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CCCSC(C)(C)C	REAL300004714838	0	58	0.0	-46.09	435.92	12.17	-33.92
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CCCSC(C)(C)C	REAL300004714838	1	58	0.0	-46.15	432.55	12.81	-33.34
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC1CCC(OC)CC1	REAL300004714839	0	59	0.0	-44.35	413.81	10.30	-34.05
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC1CCC(OC)CC1	REAL300004714839	1	59	0.0	-47.58	420.15	11.12	-36.46
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C[C@H]1CCCC[C@@H]1O	REAL300004714840	0	56	0.0	-49.01	391.82	8.52	-40.49
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C[C@H]1CCCC[C@@H]1O	REAL300004714840	1	56	0.0	-53.71	399.46	7.51	-46.20
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC1=CC=CC=C1S(C)=O	REAL300004714841	0	54	0.0	-51.16	411.60	10.51	-40.65
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC1=CC=CC=C1S(C)=O	REAL300004714841	1	54	0.0	-57.08	416.58	10.21	-46.87
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=C(C)N=CN1	REAL300004714843	0	46	0.0	-51.90	337.17	8.50	-43.40
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=C(C)N=CN1	REAL300004714843	1	46	0.0	-53.68	340.34	7.93	-45.75
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC(=O)NC(C(C)C)=C1	REAL300004714844	0	55	0.0	-54.97	409.18	8.57	-46.40
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC(=O)NC(C(C)C)=C1	REAL300004714844	1	55	0.0	-51.88	409.77	9.66	-42.22
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC1=C(C)OC2=CC=CC=C21	REAL300004714845	0	55	0.0	-49.09	419.78	12.39	-36.70
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC1=C(C)OC2=CC=CC=C21	REAL300004714845	1	55	0.0	-50.26	408.28	12.59	-37.67
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC(CO)=C(C)O1	REAL300004714846	0	50	0.0	-57.78	380.53	6.27	-51.51
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC(CO)=C(C)O1	REAL300004714846	1	50	0.0	-50.12	380.59	7.35	-42.77
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1CC2=CC=CC(C)=C2O1	REAL300004714847	0	54	0.0	-55.11	404.44	11.33	-43.78
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1CC2=CC=CC(C)=C2O1	REAL300004714847	1	54	0.0	-54.62	396.77	11.10	-43.52
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CCCCCS(N)(=O)=O	REAL300004714848	0	56	0.0	-55.01	434.75	5.67	-49.34
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CCCCCS(N)(=O)=O	REAL300004714848	1	56	0.0	-55.54	431.34	6.14	-49.40
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC2=C(CCC2)N1	REAL300004714849	0	51	0.0	-51.82	379.27	10.45	-41.37
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC2=C(CCC2)N1	REAL300004714849	1	51	0.0	-45.41	370.66	11.29	-34.12
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C=CC1=CNC=N1	REAL300004714850	0	47	0.0	-62.32	361.52	8.87	-53.45
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C=CC1=CNC=N1	REAL300004714850	1	47	0.0	-61.54	363.33	9.11	-52.43
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=NC(OC(C)C)=C1	REAL300004714851	0	55	0.0	-55.69	407.34	8.16	-47.53
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=NC(OC(C)C)=C1	REAL300004714851	1	55	0.0	-51.34	414.84	9.23	-42.11
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C=C1CCSCC1	REAL300004714852	0	51	0.0	-51.88	389.90	10.68	-41.20
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C=C1CCSCC1	REAL300004714852	1	51	0.0	-47.45	385.86	11.21	-36.24
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CN(C(C)C)N=C1	REAL300004714853	0	52	0.0	-58.08	381.79	8.54	-49.54
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CN(C(C)C)N=C1	REAL300004714853	1	52	0.0	-58.08	382.65	8.43	-49.65
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1CCC2=NNC=C2C1	REAL300004714854	0	53	0.0	-48.90	386.57	8.91	-39.99
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1CCC2=NNC=C2C1	REAL300004714854	1	53	0.0	-51.13	380.95	9.43	-41.70
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=C(OC)C(=O)NC(=O)N1	REAL300004714855	0	50	0.0	-54.73	376.25	4.15	-50.58
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=C(OC)C(=O)NC(=O)N1	REAL300004714855	1	50	0.0	-61.44	381.03	5.57	-55.87
CCCC1=NC(C(=O)N(CCC(=O)[O-])CC2CCC[N@@H+]2CC)=CO1	REAL300004714856	0	51	0.0	-47.32	379.64	8.53	-38.79
CCCC1=NC(C(=O)N(CCC(=O)[O-])CC2CCC[N@H+]2CC)=CO1	REAL300004714856	1	51	0.0	-56.63	393.80	8.53	-48.10
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=C(C2CC2)S1	REAL300004714857	0	50	0.0	-52.95	379.99	10.44	-42.51
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=C(C2CC2)S1	REAL300004714857	1	50	0.0	-59.85	381.34	11.46	-48.39
CCCC1=CC(C(=O)N(CCC(=O)[O-])CC2CCC[N@@H+]2CC)=CC=C1Cl	REAL300004714858	0	55	0.0	-51.72	416.43	11.93	-39.79
CCCC1=CC(C(=O)N(CCC(=O)[O-])CC2CCC[N@H+]2CC)=CC=C1Cl	REAL300004714858	1	55	0.0	-55.32	420.35	12.20	-43.12
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=C(C)C(C)=C1Cl	REAL300004714859	0	52	0.0	-51.48	393.61	12.06	-39.42
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=C(C)C(C)=C1Cl	REAL300004714859	1	52	0.0	-50.44	395.08	12.22	-38.22
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC(C)(C)C1CCCCC1	REAL300004714860	0	64	0.0	-45.60	436.14	12.93	-32.67
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC(C)(C)C1CCCCC1	REAL300004714860	1	64	0.0	-46.17	433.17	13.29	-32.88
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=CC(C2CCC2)=C1	REAL300004714861	0	56	0.0	-54.64	409.48	12.15	-42.49
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=CC(C2CCC2)=C1	REAL300004714861	1	56	0.0	-51.55	405.21	11.93	-39.62
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C=CC1(C)CCC(C)C1(C)C	REAL300004714862	0	65	0.0	-52.02	451.53	12.50	-39.52
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C=CC1(C)CCC(C)C1(C)C	REAL300004714862	1	65	0.0	-45.91	451.20	13.78	-32.13
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC1=CN=CN1C	REAL300004714863	0	49	0.0	-54.11	373.92	10.26	-43.85
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC1=CN=CN1C	REAL300004714863	1	49	0.0	-54.06	365.20	10.71	-43.35
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=C2NC=CC=C2N=C1	REAL300004714864	0	49	0.0	-71.89	372.34	7.89	-64.00
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=C2NC=CC=C2N=C1	REAL300004714864	1	49	0.0	-75.70	377.04	8.05	-67.65
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)COC1=CSC=C1	REAL300004714865	0	47	0.0	-48.02	373.07	10.06	-37.96
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)COC1=CSC=C1	REAL300004714865	1	47	0.0	-54.37	364.69	9.24	-45.13
CCCC1=NC(C)=C(C(=O)N(CCC(=O)[O-])CC2CCC[N@@H+]2CC)O1	REAL300004714866	0	54	0.0	-56.07	402.99	7.68	-48.39
CCCC1=NC(C)=C(C(=O)N(CCC(=O)[O-])CC2CCC[N@H+]2CC)O1	REAL300004714866	1	54	0.0	-54.78	411.95	7.99	-46.79
CCN1C=NC(C(=O)N(CCC(=O)[O-])CC2CCC[N@@H+]2CC)=C1	REAL300004714868	0	49	0.0	-51.12	370.35	11.99	-39.13
CCN1C=NC(C(=O)N(CCC(=O)[O-])CC2CCC[N@H+]2CC)=C1	REAL300004714868	1	49	0.0	-58.15	377.19	11.29	-46.86
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C(C)OC1=CC=CC=N1	REAL300004714869	0	52	0.0	-72.63	395.63	8.72	-63.91
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C(C)OC1=CC=CC=N1	REAL300004714869	1	52	0.0	-56.94	393.22	8.54	-48.40
CCC(C(=O)N(CCC(=O)[O-])CC1CCC[N@@H+]1CC)N(C)C	REAL300004714870	1	53	0.0	-51.15	375.06	6.97	-44.18
CCC(C(=O)N(CCC(=O)[O-])CC1CCC[N@H+]1CC)N(C)C	REAL300004714870	1	53	0.0	-51.33	370.78	7.01	-44.32
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC1=CC=C2COCC2=C1	REAL300004714871	0	54	0.0	-49.32	409.34	10.46	-38.86
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC1=CC=C2COCC2=C1	REAL300004714871	1	54	0.0	-53.55	400.89	9.73	-43.82
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=C(CO)C(F)=C1	REAL300004714872	0	50	0.0	-60.29	380.09	7.17	-53.12
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=C(CO)C(F)=C1	REAL300004714872	1	50	0.0	-50.76	381.60	8.16	-42.60
CCCCS(=O)(=O)NCC(=O)N(CCC(=O)[O-])CC1CCC[N@@H+]1CC	REAL300004714873	0	56	0.0	-57.31	430.94	6.73	-50.58
CCCCS(=O)(=O)NCC(=O)N(CCC(=O)[O-])CC1CCC[N@H+]1CC	REAL300004714873	1	56	0.0	-56.83	434.30	6.10	-50.73
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=C(OC)N(C)N=C1	REAL300004714874	0	50	0.0	-56.69	374.38	6.29	-50.40
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=C(OC)N(C)N=C1	REAL300004714874	1	50	0.0	-57.22	374.73	6.28	-50.94
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=C2N=NN(C)C2=C1	REAL300004714875	0	51	0.0	-62.88	386.68	8.15	-54.73
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=C2N=NN(C)C2=C1	REAL300004714875	1	51	0.0	-58.69	381.18	9.09	-49.60
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CCCC1=C(C)C=CS1	REAL300004714876	0	55	0.0	-43.73	415.31	12.14	-31.59
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CCCC1=C(C)C=CS1	REAL300004714876	1	55	0.0	-46.38	421.50	13.03	-33.35
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=C(NC)C(F)=C1	REAL300004714878	0	51	0.0	-60.66	384.30	8.53	-52.13
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=C(NC)C(F)=C1	REAL300004714878	1	51	0.0	-47.80	385.37	9.52	-38.28
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C(C)OCC1=CC=C(F)C=C1	REAL300004714879	0	56	0.0	-54.63	433.73	12.04	-42.59
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C(C)OCC1=CC=C(F)C=C1	REAL300004714879	1	56	0.0	-48.30	425.96	12.59	-35.71
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=COC2=CC=C(C(C)C)C=C12	REAL300004714880	0	58	0.0	-53.37	432.30	12.97	-40.40
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=COC2=CC=C(C(C)C)C=C12	REAL300004714880	1	58	0.0	-58.74	436.13	12.14	-46.60
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=C(C)N=C(CC2CC2)O1	REAL300004714881	0	55	0.0	-54.97	422.20	8.77	-46.20
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=C(C)N=C(CC2CC2)O1	REAL300004714881	1	55	0.0	-55.55	413.68	8.35	-47.20
CCOCC1=NC(C)=C(C(=O)N(CCC(=O)[O-])CC2CCC[N@@H+]2CC)S1	REAL300004714882	0	55	0.0	-48.67	418.33	8.95	-39.72
CCOCC1=NC(C)=C(C(=O)N(CCC(=O)[O-])CC2CCC[N@H+]2CC)S1	REAL300004714882	1	55	0.0	-53.34	426.78	8.02	-45.32
C=C(C)C(CC(=O)N(CCC(=O)[O-])CC1CCC[N@@H+]1CC)OCC	REAL300004714883	0	56	0.0	-52.77	417.76	10.07	-42.70
C=C(C)C(CC(=O)N(CCC(=O)[O-])CC1CCC[N@H+]1CC)OCC	REAL300004714883	1	56	0.0	-44.82	421.24	10.91	-33.91
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC2=CC=CC=C2N=C1C	REAL300004714884	0	54	0.0	-57.33	404.86	11.39	-45.94
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC2=CC=CC=C2N=C1C	REAL300004714884	1	54	0.0	-54.29	402.16	11.60	-42.69
CCN1N=CC2=CC(C(=O)N(CCC(=O)[O-])CC3CCC[N@@H+]3CC)=C(C)N=C21	REAL300004714885	0	57	0.0	-55.41	431.59	11.27	-44.14
CCN1N=CC2=CC(C(=O)N(CCC(=O)[O-])CC3CCC[N@H+]3CC)=C(C)N=C21	REAL300004714885	1	57	0.0	-62.17	432.56	10.30	-51.87
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=C(C2=CC=CC=C2)N=CO1	REAL300004714886	0	52	0.0	-56.98	404.31	8.62	-48.36
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=C(C2=CC=CC=C2)N=CO1	REAL300004714886	1	52	0.0	-49.50	396.60	9.41	-40.09
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CN1C=CC(C(F)F)=N1	REAL300004714887	0	49	0.0	-51.75	388.38	9.55	-42.20
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CN1C=CC(C(F)F)=N1	REAL300004714887	1	49	0.0	-54.74	387.28	9.96	-44.78
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C(C)N1N=NN=C1C(C)(C)C	REAL300004714888	0	59	0.0	-57.89	427.01	8.59	-49.30
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C(C)N1N=NN=C1C(C)(C)C	REAL300004714888	1	59	0.0	-49.16	423.34	9.52	-39.64
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C=CC1=CN(C)C=C1	REAL300004714889	0	51	0.0	-57.01	389.60	10.80	-46.21
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C=CC1=CN(C)C=C1	REAL300004714889	1	51	0.0	-56.58	390.24	11.11	-45.47
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=NC2=CC=CC=C2S1	REAL300004714890	0	48	0.0	-59.40	378.39	10.21	-49.19
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=NC2=CC=CC=C2S1	REAL300004714890	1	48	0.0	-50.72	372.95	9.77	-40.95
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CN1C=NC2=CC=CC=C21	REAL300004714891	0	52	0.0	-58.26	398.70	11.68	-46.58
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CN1C=NC2=CC=CC=C21	REAL300004714891	1	52	0.0	-53.10	397.73	12.81	-40.29
CCC1=NC2=CC=CC=C2N1CC(=O)N(CCC(=O)[O-])CC1CCC[N@H+]1CC	REAL300004714892	0	58	0.0	-53.72	438.50	12.44	-41.28
CCC1=NC2=CC=CC=C2N1CC(=O)N(CCC(=O)[O-])CC1CCC[N@@H+]1CC	REAL300004714892	1	58	0.0	-57.81	438.65	11.90	-45.91
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C(C)N1CCC2=CC=CC=C21	REAL300004714893	0	58	0.0	-51.32	416.27	10.13	-41.19
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C(C)N1CCC2=CC=CC=C21	REAL300004714893	1	58	0.0	-51.67	410.86	9.72	-41.95
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CCC(C)(C)O	REAL300004714894	0	52	0.0	-45.34	373.48	6.73	-38.61
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CCC(C)(C)O	REAL300004714894	1	52	0.0	-48.47	379.86	7.59	-40.88
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CCC1=NC(N(C)C)=NO1	REAL300004714895	0	55	0.0	-53.10	423.06	9.95	-43.15
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CCC1=NC(N(C)C)=NO1	REAL300004714895	1	55	0.0	-53.63	419.51	10.43	-43.20
CCN1C=CN=C1C(=O)N(CCC(=O)[O-])CC1CCC[N@@H+]1CC	REAL300004714896	0	49	0.0	-51.38	359.14	10.43	-40.95
CCN1C=CN=C1C(=O)N(CCC(=O)[O-])CC1CCC[N@H+]1CC	REAL300004714896	1	49	0.0	-60.55	371.09	10.35	-50.20
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CN=CS1	REAL300004714897	0	42	0.0	-51.60	324.79	6.40	-45.20
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CN=CS1	REAL300004714897	1	42	0.0	-45.08	323.92	7.55	-37.53
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)[C@@H]1C[C@H]1C1=CC=NN1C	REAL300004714898	0	53	0.0	-55.69	402.98	9.57	-46.12
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)[C@@H]1C[C@H]1C1=CC=NN1C	REAL300004714898	1	53	0.0	-55.56	402.26	9.68	-45.88
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC(C2=CC=CC=C2)=CC=N1	REAL300004714899	0	55	0.0	-55.52	421.26	12.98	-42.54
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC(C2=CC=CC=C2)=CC=N1	REAL300004714899	1	55	0.0	-56.05	413.26	12.57	-43.48
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC2=CC=CN2C=N1	REAL300004714900	0	49	0.0	-54.44	369.45	12.49	-41.95
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC2=CC=CN2C=N1	REAL300004714900	1	49	0.0	-47.33	371.44	13.57	-33.76
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C(O)C1=CC=CC=C1	REAL300004714901	0	50	0.0	-54.88	365.81	7.89	-46.99
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C(O)C1=CC=CC=C1	REAL300004714901	1	50	0.0	-54.18	372.58	8.17	-46.01
CCN(CC)C1=CC=C(C(=O)N(CCC(=O)[O-])CC2CCC[N@@H+]2CC)C=C1	REAL300004714902	0	60	0.0	-55.89	443.26	12.05	-43.84
CCN(CC)C1=CC=C(C(=O)N(CCC(=O)[O-])CC2CCC[N@H+]2CC)C=C1	REAL300004714902	1	60	0.0	-49.60	447.44	12.51	-37.09
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=CC(N(C)C)=C1	REAL300004714903	0	54	0.0	-56.27	395.24	9.96	-46.31
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=CC(N(C)C)=C1	REAL300004714903	1	54	0.0	-53.05	390.94	9.75	-43.30
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CNC(=O)C=C1	REAL300004714904	0	46	0.0	-60.85	351.53	6.68	-54.17
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CNC(=O)C=C1	REAL300004714904	1	46	0.0	-59.11	348.57	7.63	-51.48
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)COC1=CC=CC=C1O	REAL300004714905	0	51	0.0	-49.33	393.04	8.77	-40.56
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)COC1=CC=CC=C1O	REAL300004714905	1	51	0.0	-49.61	389.68	9.31	-40.30
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=C2N=CSC2=C1	REAL300004714906	0	48	0.0	-58.88	374.78	8.96	-49.92
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=C2N=CSC2=C1	REAL300004714906	1	48	0.0	-56.00	370.54	8.72	-47.28
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CCCN1C=CC=N1	REAL300004714907	0	52	0.0	-46.59	387.48	9.68	-36.91
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CCCN1C=CC=N1	REAL300004714907	1	52	0.0	-48.27	393.88	10.57	-37.70
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=NC(C)=C(C)S1	REAL300004714908	0	48	0.0	-53.03	372.93	7.85	-45.18
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=NC(C)=C(C)S1	REAL300004714908	1	48	0.0	-47.92	365.80	9.58	-38.34
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=CC(CO)=C1	REAL300004714909	0	50	0.0	-54.90	372.79	6.71	-48.19
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=CC(CO)=C1	REAL300004714909	1	50	0.0	-54.11	372.30	6.67	-47.44
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1CCC2=NN=C(C)N2C1	REAL300004714910	0	55	0.0	-62.39	401.35	10.30	-52.09
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1CCC2=NN=C(C)N2C1	REAL300004714910	1	55	0.0	-60.80	397.11	10.16	-50.64
CCN(CC(=O)N(CCC(=O)[O-])CC1CCC[N@@H+]1CC)C1=CC=CC=C1	REAL300004714911	0	57	0.0	-46.30	419.00	12.65	-33.65
CCN(CC(=O)N(CCC(=O)[O-])CC1CCC[N@H+]1CC)C1=CC=CC=C1	REAL300004714911	1	57	0.0	-46.34	420.76	12.21	-34.13
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=NC(N2CCCCC2)=N1	REAL300004714914	0	59	0.0	-56.71	430.73	11.92	-44.79
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=NC(N2CCCCC2)=N1	REAL300004714914	1	59	0.0	-56.30	422.12	11.53	-44.77
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC2=C(CCCC2)N1	REAL300004714915	0	54	0.0	-50.97	397.15	11.00	-39.97
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC2=C(CCCC2)N1	REAL300004714915	1	54	0.0	-44.65	388.53	11.84	-32.81
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C=CC1CCOC1	REAL300004714916	0	51	0.0	-52.31	381.01	8.25	-44.06
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C=CC1CCOC1	REAL300004714916	1	51	0.0	-47.14	380.52	9.38	-37.76
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CSC2=CN=CN21	REAL300004714917	0	46	0.0	-58.10	375.21	10.39	-47.71
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CSC2=CN=CN21	REAL300004714917	1	46	0.0	-55.12	367.01	11.12	-44.00
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)COC1CCOCC1	REAL300004714918	0	54	0.0	-46.34	401.16	8.87	-37.47
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)COC1CCOCC1	REAL300004714918	1	54	0.0	-47.65	397.61	9.34	-38.31
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C(C)OCCC1=CC=CC=C1	REAL300004714919	0	59	0.0	-53.99	443.12	12.51	-41.48
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C(C)OCCC1=CC=CC=C1	REAL300004714919	1	59	0.0	-75.86	439.29	11.93	-63.93
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CCC1=CN=CN1C	REAL300004714920	0	52	0.0	-50.50	394.54	11.07	-39.43
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CCC1=CN=CN1C	REAL300004714920	1	52	0.0	-59.09	391.23	10.44	-48.65
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C=CC1(C)CCOCC1	REAL300004714921	0	57	0.0	-52.12	409.04	9.24	-42.88
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C=CC1(C)CCOCC1	REAL300004714921	1	57	0.0	-46.41	408.62	10.54	-35.87
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C=CC1=NC=CN1	REAL300004714922	0	47	0.0	-61.32	363.59	8.00	-53.32
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C=CC1=NC=CN1	REAL300004714922	1	47	0.0	-60.92	363.97	8.30	-52.62
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=C(C)N=C(C(C)(C)OC)S1	REAL300004714923	0	58	0.0	-56.74	422.23	7.50	-49.24
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=C(C)N=C(C(C)(C)OC)S1	REAL300004714923	1	58	0.0	-55.64	430.22	7.83	-47.81
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CN1C=NC(C2=CC=CC=C2)=N1	REAL300004714924	0	55	0.0	-53.81	429.64	13.02	-40.79
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CN1C=NC(C2=CC=CC=C2)=N1	REAL300004714924	1	55	0.0	-59.17	421.04	12.13	-47.04
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC(N2CCOCC2)=NC=N1	REAL300004714925	0	57	0.0	-56.39	428.86	9.35	-47.04
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC(N2CCOCC2)=NC=N1	REAL300004714925	1	57	0.0	-57.35	419.39	9.02	-48.33
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C(C)C(C)COC	REAL300004714927	0	55	0.0	-52.48	394.89	8.62	-43.86
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C(C)C(C)COC	REAL300004714927	1	55	0.0	-77.35	397.21	8.08	-69.27
CCC(C(=O)N(CCC(=O)[O-])CC1CCC[N@@H+]1CC)C1CCC(C)CC1	REAL300004714928	0	64	0.0	-72.06	427.94	11.83	-60.23
CCC(C(=O)N(CCC(=O)[O-])CC1CCC[N@H+]1CC)C1CCC(C)CC1	REAL300004714928	1	64	0.0	-51.85	440.87	12.17	-39.68
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=C(C(F)(F)F)C=NN1	REAL300004714929	0	46	0.0	-52.42	364.65	8.06	-44.36
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=C(C(F)(F)F)C=NN1	REAL300004714929	1	46	0.0	-58.36	365.12	8.12	-50.24
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=NNC=C1C(F)(F)F	REAL300004714929	1	46	0.0	-55.74	361.01	7.89	-47.85
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=NNC=C1C(F)(F)F	REAL300004714929	1	46	0.0	-49.09	365.93	8.41	-40.68
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC(=O)NC(C2CC2)=C1	REAL300004714930	0	53	0.0	-52.08	389.95	8.42	-43.66
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC(=O)NC(C2CC2)=C1	REAL300004714930	1	53	0.0	-52.19	394.28	8.52	-43.67
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CN1C=C(C(C)=O)N=N1	REAL300004714931	0	50	0.0	-48.25	384.22	7.36	-40.89
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CN1C=C(C(C)=O)N=N1	REAL300004714931	1	50	0.0	-49.90	389.97	8.24	-41.66
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC1(C(F)(F)F)CC1	REAL300004714932	0	49	0.0	-50.99	373.38	10.00	-40.99
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC1(C(F)(F)F)CC1	REAL300004714932	1	49	0.0	-53.97	373.30	9.89	-44.08
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=NC2=CC=NN21	REAL300004714933	0	48	0.0	-59.81	368.47	8.86	-50.95
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=NC2=CC=NN21	REAL300004714933	1	48	0.0	-48.98	350.93	10.01	-38.97
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC1CC2CCC1O2	REAL300004714934	0	54	0.0	-53.23	388.86	8.78	-44.45
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC1CC2CCC1O2	REAL300004714934	1	54	0.0	-52.16	384.88	8.76	-43.40
CCC1=C(C(=O)N(CCC(=O)[O-])CC2CCC[N@H+]2CC)C=CN1	REAL300004714935	0	50	0.0	-47.31	379.26	9.58	-37.73
CCC1=C(C(=O)N(CCC(=O)[O-])CC2CCC[N@@H+]2CC)C=CN1	REAL300004714935	1	50	0.0	-53.90	363.61	8.57	-45.33
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC(C)=CC2=C(C)C=CN=C12	REAL300004714936	0	57	0.0	-54.09	425.90	11.66	-42.43
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC(C)=CC2=C(C)C=CN=C12	REAL300004714936	1	57	0.0	-44.39	412.20	11.65	-32.74
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CN(C2=CC=CN=C2)N=C1	REAL300004714937	0	52	0.0	-58.64	392.07	8.58	-50.06
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CN(C2=CC=CN=C2)N=C1	REAL300004714937	1	52	0.0	-58.15	393.42	8.68	-49.47
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CN1C=C(C(C)O)N=N1	REAL300004714938	0	52	0.0	-51.82	392.15	4.97	-46.85
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CN1C=C(C(C)O)N=N1	REAL300004714938	1	52	0.0	-51.54	397.84	5.86	-45.68
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=NC(C2=CC=CC=C2)=CS1	REAL300004714939	0	52	0.0	-54.56	398.91	9.92	-44.64
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=NC(C2=CC=CC=C2)=CS1	REAL300004714939	1	52	0.0	-54.14	402.89	9.85	-44.29
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC1=NC(C(C)C)=C(C)S1	REAL300004714940	0	57	0.0	-52.79	440.67	10.60	-42.19
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC1=NC(C(C)C)=C(C)S1	REAL300004714940	1	57	0.0	-50.76	435.70	11.48	-39.28
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CCCC1=NC=CS1	REAL300004714941	0	51	0.0	-49.49	401.05	9.87	-39.62
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CCCC1=NC=CS1	REAL300004714941	1	51	0.0	-49.88	397.68	10.50	-39.38
CCCCCCCCC(O)CCC(=O)N(CCC(=O)[O-])CC1CCC[N@@H+]1CC	REAL300004714942	0	70	0.0	-48.42	513.04	12.57	-35.85
CCCCCCCCC(O)CCC(=O)N(CCC(=O)[O-])CC1CCC[N@H+]1CC	REAL300004714942	1	70	0.0	-51.67	514.97	11.59	-40.08
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1CC2=CC=CC=C2C1	REAL300004714943	0	53	0.0	-49.25	382.53	12.42	-36.83
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1CC2=CC=CC=C2C1	REAL300004714943	1	53	0.0	-76.34	379.39	11.03	-65.31
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC1=NN=C(C2=CC=CC=C2)N1C	REAL300004714944	0	58	0.0	-62.73	432.73	11.50	-51.23
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC1=NN=C(C2=CC=CC=C2)N1C	REAL300004714944	1	58	0.0	-64.22	436.37	12.93	-51.29
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CCCC(O)C1=CC=CC=C1	REAL300004714945	0	59	0.0	-47.94	445.04	10.39	-37.55
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CCCC(O)C1=CC=CC=C1	REAL300004714945	1	59	0.0	-48.52	441.50	11.05	-37.47
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C(C)C1=CC=NC=C1	REAL300004714946	0	51	0.0	-50.56	379.19	9.97	-40.59
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C(C)C1=CC=NC=C1	REAL300004714946	1	51	0.0	-53.52	378.98	9.14	-44.38
CCC(CO)C(=O)N(CCC(=O)[O-])CC1CCC[N@@H+]1CC	REAL300004714947	0	49	0.0	-51.27	349.43	6.34	-44.93
CCC(CO)C(=O)N(CCC(=O)[O-])CC1CCC[N@H+]1CC	REAL300004714947	1	49	0.0	-68.81	345.69	5.04	-63.77
CCCOC1=CC=NC(CC(=O)N(CCC(=O)[O-])CC2CCC[N@@H+]2CC)=N1	REAL300004714948	0	57	0.0	-50.29	438.12	8.97	-41.32
CCCOC1=CC=NC(CC(=O)N(CCC(=O)[O-])CC2CCC[N@H+]2CC)=N1	REAL300004714948	1	57	0.0	-48.95	439.20	8.54	-40.41
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C=C(C)CN1CCOCC1	REAL300004714949	0	59	0.0	-53.48	424.38	7.05	-46.43
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C=C(C)CN1CCOCC1	REAL300004714949	1	59	0.0	-48.47	425.31	8.48	-39.99
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=C(C)C2=CC=CN=C12	REAL300004714950	0	54	0.0	-58.38	402.31	10.66	-47.72
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=C(C)C2=CC=CN=C12	REAL300004714950	1	54	0.0	-55.42	396.83	10.61	-44.81
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=C2C=COC2=C(F)C=C1	REAL300004714951	0	49	0.0	-55.99	372.39	9.83	-46.16
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=C2C=COC2=C(F)C=C1	REAL300004714951	1	49	0.0	-54.53	371.86	9.74	-44.79
C=CC1(CC(=O)N(CCC(=O)[O-])CC2CCC[N@H+]2CC)CCCCC1	REAL300004714952	0	59	0.0	-51.43	407.97	11.39	-40.04
C=CC1(CC(=O)N(CCC(=O)[O-])CC2CCC[N@@H+]2CC)CCCCC1	REAL300004714952	1	59	0.0	-51.53	403.78	11.30	-40.23
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=C2C=COC2=C(Cl)C=C1	REAL300004714953	0	49	0.0	-55.29	382.71	10.28	-45.01
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=C2C=COC2=C(Cl)C=C1	REAL300004714953	1	49	0.0	-53.94	382.18	10.19	-43.75
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CCNC1=CC=CC=C1C	REAL300004714954	0	57	0.0	-46.59	426.38	11.03	-35.56
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CCNC1=CC=CC=C1C	REAL300004714954	1	57	0.0	-47.41	422.84	11.52	-35.89
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C=CC1=CC=C(O)C=C1	REAL300004714955	0	51	0.0	-52.96	392.73	8.59	-44.37
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C=CC1=CC=C(O)C=C1	REAL300004714955	1	51	0.0	-54.37	392.55	8.54	-45.83
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=C(O)C(Cl)=C1	REAL300004714956	1	47	0.0	-58.75	371.16	7.37	-51.38
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=C(O)C(Cl)=C1	REAL300004714956	1	47	0.0	-48.61	372.08	8.34	-40.27
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=C(CO)C=C1	REAL300004714957	0	50	0.0	-52.74	385.39	7.55	-45.19
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=C(CO)C=C1	REAL300004714957	1	50	0.0	-49.96	372.47	7.92	-42.04
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CN1C=NC=N1	REAL300004714958	0	45	0.0	-55.29	346.89	9.63	-45.66
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CN1C=NC=N1	REAL300004714958	1	45	0.0	-54.52	347.45	10.55	-43.97
CCOC1=CC(C(=O)N(CCC(=O)[O-])CC2CCC[N@@H+]2CC)=CC(Cl)=C1O	REAL300004714959	0	54	0.0	-56.04	417.49	7.96	-48.08
CCOC1=CC(C(=O)N(CCC(=O)[O-])CC2CCC[N@H+]2CC)=CC(Cl)=C1O	REAL300004714959	1	54	0.0	-56.80	418.02	8.00	-48.80
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CNC1=CC(Cl)=CC=C1OC	REAL300004714960	0	55	0.0	-48.26	431.36	9.33	-38.93
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CNC1=CC(Cl)=CC=C1OC	REAL300004714960	1	55	0.0	-48.63	428.00	9.97	-38.66
C#CCN1CCC(C(=O)N(CCC(=O)[O-])CC2CCC[N@H+]2CC)CC1	REAL300004714961	1	56	0.0	-46.84	415.89	9.22	-37.62
C#CCN1CCC(C(=O)N(CCC(=O)[O-])CC2CCC[N@@H+]2CC)CC1	REAL300004714961	1	56	0.0	-50.23	404.21	9.68	-40.55
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=C(OCC2CC2)N=C1	REAL300004714962	0	56	0.0	-56.54	416.15	8.23	-48.31
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=C(OCC2CC2)N=C1	REAL300004714962	1	56	0.0	-56.33	420.23	8.53	-47.80
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CN(C)C(C)C	REAL300004714964	1	53	0.0	-41.71	371.51	7.57	-34.14
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CN(C)C(C)C	REAL300004714964	1	53	0.0	-45.40	377.91	8.48	-36.92
CCC1=NOC2=NC=C(C(=O)N(CCC(=O)[O-])CC3CCC[N@H+]3CC)C=C12	REAL300004714965	0	53	0.0	-61.41	400.06	7.48	-53.93
CCC1=NOC2=NC=C(C(=O)N(CCC(=O)[O-])CC3CCC[N@@H+]3CC)C=C12	REAL300004714965	1	53	0.0	-49.27	398.20	8.70	-40.57
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CNC(C(C)C)=N1	REAL300004714966	0	52	0.0	-59.29	395.16	9.70	-49.59
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CNC(C(C)C)=N1	REAL300004714966	1	52	0.0	-52.28	388.89	10.36	-41.92
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CN=C(C(C)C)N1	REAL300004714966	1	52	0.0	-51.49	381.15	8.90	-42.59
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CN=C(C(C)C)N1	REAL300004714966	1	52	0.0	-62.20	379.28	9.96	-52.24
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=CC(OC2=CC=NC=C2)=C1	REAL300004714967	0	56	0.0	-51.81	419.18	10.33	-41.48
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=CC(OC2=CC=NC=C2)=C1	REAL300004714967	1	56	0.0	-48.19	422.44	11.70	-36.49
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CCC1=CSC(C)=N1	REAL300004714968	0	51	0.0	-53.33	399.56	9.34	-43.99
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CCC1=CSC(C)=N1	REAL300004714968	1	51	0.0	-50.96	397.64	10.32	-40.64
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CCN1C=CN=C1C(C)C	REAL300004714969	0	58	0.0	-52.36	438.01	11.75	-40.61
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CCN1C=CN=C1C(C)C	REAL300004714969	1	58	0.0	-54.71	433.64	12.22	-42.49
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1CCSC1	REAL300004714970	0	47	0.0	-46.64	358.11	9.58	-37.06
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1CCSC1	REAL300004714970	1	47	0.0	-62.42	348.33	10.02	-52.40
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC1(O)CCCCC1	REAL300004714971	0	56	0.0	-53.19	395.49	9.01	-44.18
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC1(O)CCCCC1	REAL300004714971	1	56	0.0	-51.97	397.73	8.81	-43.16
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=CC(NC2=CC=CC=C2)=C1	REAL300004714972	0	58	0.0	-54.37	425.90	11.43	-42.94
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=CC(NC2=CC=CC=C2)=C1	REAL300004714972	1	58	0.0	-49.73	429.24	12.88	-36.85
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CCCC1(C)NC(=O)NC1=O	REAL300004714973	0	57	0.0	-51.34	431.18	5.74	-45.60
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CCCC1(C)NC(=O)NC1=O	REAL300004714973	1	57	0.0	-49.94	425.54	6.17	-43.77
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=C(C(C)C)N=C1	REAL300004714974	0	54	0.0	-58.31	395.40	9.36	-48.95
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=C(C(C)C)N=C1	REAL300004714974	1	54	0.0	-57.86	394.84	9.34	-48.52
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1CCN2C=NC=C2C1	REAL300004714975	0	53	0.0	-51.12	394.75	11.27	-39.85
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1CCN2C=NC=C2C1	REAL300004714975	1	53	0.0	-57.86	381.80	11.56	-46.30
CCN(CC(=O)N(CCC(=O)[O-])CC1CCC[N@@H+]1CC)C1CC1	REAL300004714976	1	54	0.0	-48.11	382.79	8.94	-39.17
CCN(CC(=O)N(CCC(=O)[O-])CC1CCC[N@H+]1CC)C1CC1	REAL300004714976	1	54	0.0	-46.42	394.00	8.50	-37.92
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)COC1=CC=C(Cl)C(F)=C1	REAL300004714977	0	50	0.0	-49.29	404.84	11.65	-37.64
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)COC1=CC=C(Cl)C(F)=C1	REAL300004714977	1	50	0.0	-52.51	401.42	11.00	-41.51
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=C(CC2=NN=CN2)C=C1	REAL300004714978	0	55	0.0	-55.29	429.38	12.08	-43.21
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=C(CC2=NN=CN2)C=C1	REAL300004714978	1	55	0.0	-54.08	416.51	12.46	-41.62
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=C(CC2=NNC=N2)C=C1	REAL300004714978	1	55	0.0	-54.52	429.99	11.70	-42.82
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=C(CC2=NNC=N2)C=C1	REAL300004714978	1	55	0.0	-56.61	415.68	11.98	-44.63
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=COC(S(N)(=O)=O)=C1	REAL300004714979	0	48	0.0	-60.10	376.87	2.59	-57.51
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=COC(S(N)(=O)=O)=C1	REAL300004714979	1	48	0.0	-52.36	377.91	3.72	-48.64
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=COC(S(=O)(=O)NC)=C1	REAL300004714980	0	51	0.0	-59.02	399.24	3.81	-55.21
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=COC(S(=O)(=O)NC)=C1	REAL300004714980	1	51	0.0	-58.37	402.53	4.94	-53.43
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC1=NN(C)C=C1	REAL300004714981	0	49	0.0	-55.43	373.96	8.56	-46.87
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC1=NN(C)C=C1	REAL300004714981	1	49	0.0	-48.35	371.45	9.58	-38.77
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CN=C(C(C)O)S1	REAL300004714982	0	49	0.0	-46.73	376.70	5.55	-41.18
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CN=C(C(C)O)S1	REAL300004714982	1	49	0.0	-45.95	381.07	5.88	-40.07
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CN(C)N=C1COC	REAL300004714983	0	53	0.0	-57.48	400.66	7.92	-49.56
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CN(C)N=C1COC	REAL300004714983	1	53	0.0	-56.94	403.35	8.11	-48.83
CCC1=NN=C(C)C=C1C(=O)N(CCC(=O)[O-])CC1CCC[N@H+]1CC	REAL300004714984	0	53	0.0	-59.11	403.53	8.88	-50.23
CCC1=NN=C(C)C=C1C(=O)N(CCC(=O)[O-])CC1CCC[N@@H+]1CC	REAL300004714984	1	53	0.0	-55.90	394.19	9.76	-46.14
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CN=NC(C2=CC=CC=C2)=C1	REAL300004714985	0	54	0.0	-67.22	404.20	10.17	-57.05
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CN=NC(C2=CC=CC=C2)=C1	REAL300004714985	1	54	0.0	-54.42	401.77	10.06	-44.36
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1CCN(C2=CC=CC=C2F)C1	REAL300004714986	0	58	0.0	-52.11	434.68	10.74	-41.37
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1CCN(C2=CC=CC=C2F)C1	REAL300004714986	1	58	0.0	-52.23	425.72	10.88	-41.35
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=C2C(=CC=C1)N=CN2C	REAL300004714987	0	52	0.0	-56.93	385.76	11.59	-45.34
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=C2C(=CC=C1)N=CN2C	REAL300004714987	1	52	0.0	-61.08	390.36	10.75	-50.33
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=C2OC=CC2=CC(F)=C1	REAL300004714988	0	49	0.0	-53.39	377.27	10.91	-42.48
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=C2OC=CC2=CC(F)=C1	REAL300004714988	1	49	0.0	-51.92	377.54	11.14	-40.78
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC2=C(C)C=CC=C2O1	REAL300004714989	0	52	0.0	-58.96	402.14	11.44	-47.52
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC2=C(C)C=CC=C2O1	REAL300004714989	1	52	0.0	-51.82	395.01	12.22	-39.60
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CCC1NC(=O)NC1=O	REAL300004714990	0	51	0.0	-54.55	394.92	4.51	-50.04
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CCC1NC(=O)NC1=O	REAL300004714990	1	51	0.0	-56.13	384.93	3.64	-52.49
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C=CC1=CC=C(N(C)C)C=C1	REAL300004714991	0	58	0.0	-54.52	431.69	11.46	-43.06
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C=CC1=CC=C(N(C)C)C=C1	REAL300004714991	1	58	0.0	-47.83	431.73	12.74	-35.09
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC(S(N)(=O)=O)=CC=C1C	REAL300004714992	0	54	0.0	-50.64	417.69	5.98	-44.66
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC(S(N)(=O)=O)=CC=C1C	REAL300004714992	1	54	0.0	-55.67	418.13	5.01	-50.66
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=C(C)N(C)C(C)=C1	REAL300004714993	0	53	0.0	-49.24	388.65	11.20	-38.04
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=C(C)N(C)C(C)=C1	REAL300004714993	1	53	0.0	-58.45	393.22	11.33	-47.12
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1CSCCS1	REAL300004714994	0	48	0.0	-44.66	366.94	10.00	-34.66
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1CSCCS1	REAL300004714994	1	48	0.0	-57.95	370.39	10.61	-47.34
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CCC1=C(C)NN=C1C	REAL300004714995	0	55	0.0	-50.23	415.28	9.64	-40.59
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CCC1=C(C)NN=C1C	REAL300004714995	1	55	0.0	-53.46	410.84	10.10	-43.36
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC(N2CCOCC2)=CC=N1	REAL300004714996	0	58	0.0	-55.53	430.95	8.37	-47.16
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC(N2CCOCC2)=CC=N1	REAL300004714996	1	58	0.0	-56.49	421.69	8.05	-48.44
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC1=C(C)NN=C1C	REAL300004714997	0	52	0.0	-51.67	393.75	8.70	-42.97
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC1=C(C)NN=C1C	REAL300004714997	1	52	0.0	-51.70	386.09	9.16	-42.54
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC2=CC=CC=C2C(OC)=N1	REAL300004714998	0	55	0.0	-52.79	397.18	9.82	-42.97
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC2=CC=CC=C2C(OC)=N1	REAL300004714998	1	55	0.0	-42.62	389.88	10.22	-32.40
CCN1C=CC(C(=O)N(CCC(=O)[O-])CC2CCC[N@@H+]2CC)=N1	REAL300004715000	0	49	0.0	-47.07	362.80	9.30	-37.77
CCN1C=CC(C(=O)N(CCC(=O)[O-])CC2CCC[N@H+]2CC)=N1	REAL300004715000	1	49	0.0	-57.14	368.71	9.04	-48.10
CCC(CC)N1C=CC(C(=O)N(CCC(=O)[O-])CC2CCC[N@@H+]2CC)=N1	REAL300004715001	0	58	0.0	-46.65	416.91	11.21	-35.44
CCC(CC)N1C=CC(C(=O)N(CCC(=O)[O-])CC2CCC[N@H+]2CC)=N1	REAL300004715001	1	58	0.0	-57.12	424.73	11.00	-46.12
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)[C@@H]1CCCN1C	REAL300004715002	1	51	0.0	-53.10	362.54	6.44	-46.66
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)[C@@H]1CCCN1C	REAL300004715002	1	51	0.0	-47.14	366.77	7.61	-39.53
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1CCC(=O)C2=CC=CC=C21	REAL300004715003	0	55	0.0	-47.73	399.37	11.71	-36.02
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1CCC(=O)C2=CC=CC=C21	REAL300004715003	1	55	0.0	-54.95	396.51	11.93	-43.02
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CN=C(C)N=C1N	REAL300004715004	0	49	0.0	-60.67	364.33	6.09	-54.58
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CN=C(C)N=C1N	REAL300004715004	1	49	0.0	-58.67	369.48	6.33	-52.34
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CCCC1=CC=C(O)C(F)=C1	REAL300004715005	0	56	0.0	-53.13	432.06	9.62	-43.51
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CCCC1=CC=C(O)C(F)=C1	REAL300004715005	1	56	0.0	-49.05	430.14	10.61	-38.44
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CN=CC(OC)=N1	REAL300004715006	0	48	0.0	-48.92	357.77	6.26	-42.66
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CN=CC(OC)=N1	REAL300004715006	1	48	0.0	-49.48	351.72	5.94	-43.54
CCC1=CC=NC(C(=O)N(CCC(=O)[O-])CC2CCC[N@H+]2CC)=C1	REAL300004715007	0	51	0.0	-54.93	389.63	10.97	-43.96
CCC1=CC=NC(C(=O)N(CCC(=O)[O-])CC2CCC[N@@H+]2CC)=C1	REAL300004715007	1	51	0.0	-55.49	381.64	10.55	-44.94
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C(=CC1=CC=CC=C1)OC	REAL300004715008	0	54	0.0	-55.41	399.70	11.06	-44.35
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C(=CC1=CC=CC=C1)OC	REAL300004715008	1	54	0.0	-49.57	399.08	11.92	-37.65
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=CC2=NNN=C21	REAL300004715009	0	48	0.0	-51.79	356.81	6.38	-45.41
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=CC2=NNN=C21	REAL300004715009	1	48	0.0	-52.47	360.53	6.65	-45.82
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=C2NN=NC2=CC=C1	REAL300004715009	1	48	0.0	-56.37	364.58	7.65	-48.72
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=C2NN=NC2=CC=C1	REAL300004715009	1	48	0.0	-51.54	359.38	6.57	-44.97
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=CC2=C1CCCC2	REAL300004715010	0	56	0.0	-53.45	415.34	12.46	-40.99
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=CC2=C1CCCC2	REAL300004715010	1	56	0.0	-48.49	402.84	13.08	-35.41
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1CC(C)(C)C1	REAL300004715011	0	52	0.0	-45.76	378.63	10.60	-35.16
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1CC(C)(C)C1	REAL300004715011	1	52	0.0	-51.45	375.51	9.80	-41.65
CCN1N=CC=C1C(=O)N(CCC(=O)[O-])CC1CCC[N@@H+]1CC	REAL300004715012	0	49	0.0	-49.07	358.23	9.30	-39.77
CCN1N=CC=C1C(=O)N(CCC(=O)[O-])CC1CCC[N@H+]1CC	REAL300004715012	1	49	0.0	-54.34	367.23	8.43	-45.91
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C=CC1=C(C)N(C)N=C1	REAL300004715013	0	53	0.0	-59.15	402.67	9.35	-49.80
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C=CC1=C(C)N(C)N=C1	REAL300004715013	1	53	0.0	-58.44	403.31	9.66	-48.78
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC(C)(C)CC	REAL300004715014	0	54	0.0	-44.94	380.77	10.55	-34.39
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC(C)(C)CC	REAL300004715014	1	54	0.0	-46.12	369.58	10.93	-35.19
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC2=C(C)C=CN=C2C=C1	REAL300004715015	0	54	0.0	-56.13	393.10	10.03	-46.10
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC2=C(C)C=CN=C2C=C1	REAL300004715015	1	54	0.0	-58.82	398.46	10.26	-48.56
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=CN2N=NN=C12	REAL300004715016	0	47	0.0	-75.92	349.21	7.17	-68.75
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=CN2N=NN=C12	REAL300004715016	1	47	0.0	-66.38	366.93	9.13	-57.25
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=NN1C(C)C	REAL300004715017	0	52	0.0	-54.52	387.48	9.13	-45.39
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=NN1C(C)C	REAL300004715017	1	52	0.0	-48.05	379.76	9.86	-38.19
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC1=CC(C)=NN1	REAL300004715018	0	49	0.0	-50.36	375.19	8.06	-42.30
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC1=CC(C)=NN1	REAL300004715018	1	49	0.0	-54.90	371.71	7.42	-47.48
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CCC1=C(C)N(C)N=C1	REAL300004715019	0	55	0.0	-49.79	416.34	10.35	-39.44
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CCC1=C(C)N(C)N=C1	REAL300004715019	1	55	0.0	-54.26	411.96	10.81	-43.45
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CCC1=CC(OC)=NO1	REAL300004715020	0	52	0.0	-56.84	392.47	6.55	-50.29
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CCC1=CC(OC)=NO1	REAL300004715020	1	52	0.0	-53.51	399.37	8.18	-45.33
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=C2C=CC=C(OC)C2=NN1	REAL300004715021	0	53	0.0	-64.45	413.20	8.08	-56.37
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=C2C=CC=C(OC)C2=NN1	REAL300004715021	1	53	0.0	-53.98	396.60	9.20	-44.78
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC1=CC=C(C)C(O)=C1	REAL300004715022	0	53	0.0	-48.55	404.47	9.06	-39.49
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC1=CC=C(C)C(O)=C1	REAL300004715022	1	53	0.0	-47.88	398.60	9.60	-38.28
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C=CC1=CN=CN1C	REAL300004715023	0	50	0.0	-59.41	380.72	10.15	-49.26
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C=CC1=CN=CN1C	REAL300004715023	1	50	0.0	-58.55	382.01	10.52	-48.03
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C=CC1=CN=CS1	REAL300004715024	0	46	0.0	-53.88	361.57	8.32	-45.56
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C=CC1=CN=CS1	REAL300004715024	1	46	0.0	-52.82	366.82	8.65	-44.17
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CNC2=NC=NC2=C1	REAL300004715025	0	48	0.0	-70.85	366.63	8.99	-61.86
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CNC2=NC=NC2=C1	REAL300004715025	1	48	0.0	-67.72	364.58	9.55	-58.17
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=NC2=NC=CN=C2C=C1	REAL300004715026	0	49	0.0	-56.01	373.87	9.28	-46.73
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=NC2=NC=CN=C2C=C1	REAL300004715026	1	49	0.0	-65.29	374.77	8.41	-56.88
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=C(C)N=C(CC2CC2)S1	REAL300004715027	0	55	0.0	-52.69	416.15	10.01	-42.68
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=C(C)N=C(CC2CC2)S1	REAL300004715027	1	55	0.0	-45.74	417.72	11.19	-34.55
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1CCOC1C	REAL300004715028	0	50	0.0	-47.74	359.37	7.84	-39.90
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1CCOC1C	REAL300004715028	1	50	0.0	-53.70	352.12	7.58	-46.12
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC1CCN(CC(F)F)CC1	REAL300004715029	0	60	0.0	-55.36	436.00	9.52	-45.84
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC1CCN(CC(F)F)CC1	REAL300004715029	1	60	0.0	-49.67	424.58	9.91	-39.76
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC(C2=CC=CC=N2)=NO1	REAL300004715030	0	51	0.0	-60.75	393.56	8.96	-51.79
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC(C2=CC=CC=N2)=NO1	REAL300004715030	1	51	0.0	-51.71	391.12	9.33	-42.38
CCNC1=NC=C(C(=O)N(CCC(=O)[O-])CC2CCC[N@@H+]2CC)S1	REAL300004715031	0	50	0.0	-61.80	383.79	8.18	-53.62
CCNC1=NC=C(C(=O)N(CCC(=O)[O-])CC2CCC[N@H+]2CC)S1	REAL300004715031	1	50	0.0	-52.26	382.49	7.15	-45.11
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=NOC(CO)=C1	REAL300004715032	0	46	0.0	-61.05	362.07	5.43	-55.62
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=NOC(CO)=C1	REAL300004715032	1	46	0.0	-52.30	347.97	5.41	-46.89
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC1=CNC2=CC=CC(Cl)=C12	REAL300004715033	0	53	0.0	-53.40	417.84	11.58	-41.82
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC1=CNC2=CC=CC(Cl)=C12	REAL300004715033	1	53	0.0	-54.09	414.56	12.22	-41.87
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CN1C(C)=CC(C)=NC1=O	REAL300004715034	0	54	0.0	-53.79	412.19	8.67	-45.12
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CN1C(C)=CC(C)=NC1=O	REAL300004715034	1	54	0.0	-50.11	401.48	9.30	-40.81
CCCC1CC(C(=O)N(CCC(=O)[O-])CC2CCC[N@@H+]2CC)CCO1	REAL300004715035	0	59	0.0	-52.69	417.60	9.77	-42.92
CCCC1CC(C(=O)N(CCC(=O)[O-])CC2CCC[N@H+]2CC)CCO1	REAL300004715035	1	59	0.0	-76.05	413.50	9.29	-66.76
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CCCOC1=CC=C(C)C=C1C	REAL300004715036	0	62	0.0	-47.35	466.39	13.13	-34.22
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CCCOC1=CC=C(C)C=C1C	REAL300004715036	1	62	0.0	-48.10	462.84	13.61	-34.49
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC(N(C)C)=NC2=CC=CC=C21	REAL300004715037	0	59	0.0	-56.23	446.84	12.32	-43.91
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC(N(C)C)=NC2=CC=CC=C21	REAL300004715037	1	59	0.0	-56.46	435.96	12.75	-43.71
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC(C2=CC=C(C)C(C)=C2)=NN1	REAL300004715038	0	59	0.0	-58.28	437.11	11.28	-47.00
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC(C2=CC=C(C)C(C)=C2)=NN1	REAL300004715038	1	59	0.0	-51.59	437.81	12.58	-39.01
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=NNC(C2=CC=C(C)C(C)=C2)=C1	REAL300004715038	1	59	0.0	-49.35	440.99	12.37	-36.98
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=NNC(C2=CC=C(C)C(C)=C2)=C1	REAL300004715038	1	59	0.0	-56.71	441.44	11.46	-45.25
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC(C)C1=C(C)NN=C1C	REAL300004715039	0	58	0.0	-50.61	422.07	9.74	-40.87
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC(C)C1=C(C)NN=C1C	REAL300004715039	1	58	0.0	-54.93	412.93	9.02	-45.91
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=NC(N2CCCC2)=N1	REAL300004715040	0	56	0.0	-59.70	421.71	10.77	-48.93
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=NC(N2CCCC2)=N1	REAL300004715040	1	56	0.0	-53.44	409.03	11.82	-41.62
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1CCCN(CC(F)(F)F)C1	REAL300004715041	0	57	0.0	-45.02	412.16	8.95	-36.07
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1CCCN(CC(F)(F)F)C1	REAL300004715041	1	57	0.0	-48.91	414.94	9.69	-39.22
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)[C@H](C)OC1=CC=C(Cl)C=C1	REAL300004715042	0	53	0.0	-53.27	408.84	11.36	-41.91
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)[C@H](C)OC1=CC=C(Cl)C=C1	REAL300004715042	1	53	0.0	-48.61	409.25	12.37	-36.24
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=NN(C2=CC=CC=C2)C=C1C	REAL300004715043	0	56	0.0	-62.00	407.80	11.65	-50.35
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=NN(C2=CC=CC=C2)C=C1C	REAL300004715043	1	56	0.0	-50.93	410.88	12.35	-38.58
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CN1C=C(C2=CC=CC=C2)C(C)=N1	REAL300004715044	0	59	0.0	-54.50	454.06	12.40	-42.10
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CN1C=C(C2=CC=CC=C2)C(C)=N1	REAL300004715044	1	59	0.0	-54.05	453.23	12.47	-41.58
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=C(C(C)(C)C)C(Cl)=C1	REAL300004715045	0	58	0.0	-54.06	426.97	12.16	-41.90
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=C(C(C)(C)C)C(Cl)=C1	REAL300004715045	1	58	0.0	-52.14	428.58	13.16	-38.98
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=C2C(=C1)CCCCC2=O	REAL300004715046	0	58	0.0	-63.05	427.28	11.81	-51.24
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=C2C(=C1)CCCCC2=O	REAL300004715046	1	58	0.0	-51.51	421.18	12.69	-38.82
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1CCC2=NC=CN2C1	REAL300004715047	0	53	0.0	-51.65	387.32	10.25	-41.40
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1CCC2=NC=CN2C1	REAL300004715047	1	53	0.0	-59.74	388.13	9.82	-49.92
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC(CC2=CC=CC=C2)=NN1	REAL300004715048	0	56	0.0	-51.74	421.65	11.92	-39.82
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC(CC2=CC=CC=C2)=NN1	REAL300004715048	1	56	0.0	-58.25	424.10	11.99	-46.26
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC(C1=CC=C(O)C=C1)C1CC1	REAL300004715049	0	60	0.0	-46.70	438.07	10.65	-36.05
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC(C1=CC=C(O)C=C1)C1CC1	REAL300004715049	1	60	0.0	-67.18	439.16	11.26	-55.92
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1CCN2C=CN=C2C1	REAL300004715050	0	53	0.0	-60.14	390.65	10.49	-49.65
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1CCN2C=CN=C2C1	REAL300004715050	1	53	0.0	-53.26	374.83	10.61	-42.65
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1CCC2=CN=CN2C1	REAL300004715051	0	53	0.0	-53.98	390.07	11.15	-42.83
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1CCC2=CN=CN2C1	REAL300004715051	1	53	0.0	-57.39	380.52	10.28	-47.11
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)[C@H](CC(C)C)NCC(F)(F)F	REAL300004715052	0	59	0.0	-51.61	440.39	8.75	-42.86
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)[C@H](CC(C)C)NCC(F)(F)F	REAL300004715052	1	59	0.0	-47.96	431.56	9.59	-38.37
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CCCCCCS(N)(=O)=O	REAL300004715053	0	59	0.0	-56.72	456.22	6.29	-50.43
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CCCCCCS(N)(=O)=O	REAL300004715053	1	59	0.0	-57.96	452.84	6.92	-51.04
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=C(OCC(F)F)N=C1	REAL300004715054	0	52	0.0	-57.16	402.19	7.29	-49.87
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=C(OCC(F)F)N=C1	REAL300004715054	1	52	0.0	-56.65	401.56	7.27	-49.38
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1CCC(C)(C)O1	REAL300004715055	0	53	0.0	-82.43	376.58	9.00	-73.43
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1CCC(C)(C)O1	REAL300004715055	1	53	0.0	-52.93	384.57	9.31	-43.62
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CN=C(OCC(F)F)C=N1	REAL300004715056	0	51	0.0	-59.49	408.49	7.41	-52.08
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CN=C(OCC(F)F)C=N1	REAL300004715056	1	51	0.0	-50.70	394.43	7.38	-43.32
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1CCC(C(C)(C)O)CC1	REAL300004715057	0	62	0.0	-48.93	423.19	8.55	-40.38
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1CCC(C(C)(C)O)CC1	REAL300004715057	1	62	0.0	-52.17	430.52	8.16	-44.01
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC1CS(=O)(=O)C1	REAL300004715058	0	49	0.0	-53.07	379.38	6.28	-46.79
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC1CS(=O)(=O)C1	REAL300004715058	1	49	0.0	-58.28	376.43	5.49	-52.79
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC1=NN(C(C)C)C=C1	REAL300004715059	0	55	0.0	-54.73	414.17	9.94	-44.79
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC1=NN(C(C)C)C=C1	REAL300004715059	1	55	0.0	-52.28	414.70	10.89	-41.39
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CCC1=NC2=CC=CC=C2C=C1	REAL300004715060	0	57	0.0	-50.25	435.41	12.49	-37.76
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CCC1=NC2=CC=CC=C2C=C1	REAL300004715060	1	57	0.0	-55.73	431.85	12.98	-42.75
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CCC1=CC=CN=C1	REAL300004715061	0	51	0.0	-48.60	389.77	10.33	-38.27
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CCC1=CC=CN=C1	REAL300004715061	1	51	0.0	-54.69	386.31	9.56	-45.13
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CCC1=NC2=CC=CC=C2N1	REAL300004715062	0	55	0.0	-58.77	426.30	10.43	-48.34
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CCC1=NC2=CC=CC=C2N1	REAL300004715062	1	55	0.0	-57.50	417.64	11.29	-46.21
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC2=CC=C(F)C=C2S1	REAL300004715063	0	49	0.0	-49.60	379.65	11.58	-38.02
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC2=CC=C(F)C=C2S1	REAL300004715063	1	49	0.0	-49.67	383.90	11.77	-37.90
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC(N2CCCC2)=CC=N1	REAL300004715064	0	57	0.0	-53.78	424.88	10.03	-43.75
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC(N2CCCC2)=CC=N1	REAL300004715064	1	57	0.0	-48.59	416.75	10.80	-37.79
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CCC1=CC=C(N(C)C)C=C1	REAL300004715065	0	60	0.0	-48.38	446.28	12.38	-36.00
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CCC1=CC=C(N(C)C)C=C1	REAL300004715065	1	60	0.0	-53.13	445.00	12.10	-41.03
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CSC(C2=CC=CC=N2)=N1	REAL300004715067	0	51	0.0	-62.87	409.95	10.35	-52.52
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CSC(C2=CC=CC=N2)=N1	REAL300004715067	1	51	0.0	-63.40	402.13	9.93	-53.47
CCN(CC)CC1=CC=C(C(=O)N(CCC(=O)[O-])CC2CCC[N@@H+]2CC)O1	REAL300004715068	1	60	0.0	-48.90	442.00	10.56	-38.34
CCN(CC)CC1=CC=C(C(=O)N(CCC(=O)[O-])CC2CCC[N@H+]2CC)O1	REAL300004715068	1	60	0.0	-53.00	439.29	9.31	-43.69
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CN(C)C1=CC=CC=C1	REAL300004715070	0	54	0.0	-47.10	404.16	11.35	-35.75
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CN(C)C1=CC=CC=C1	REAL300004715070	1	54	0.0	-52.84	395.49	10.64	-42.20
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CN(C)CC1=CC=CC=C1	REAL300004715071	0	57	0.0	-46.52	424.07	10.20	-36.32
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CN(C)CC1=CC=CC=C1	REAL300004715071	1	57	0.0	-48.10	421.43	10.72	-37.38
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC(N(C)C)=CC=N1	REAL300004715072	0	53	0.0	-56.18	399.53	9.98	-46.20
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC(N(C)C)=CC=N1	REAL300004715072	1	53	0.0	-49.99	390.38	10.71	-39.28
CCCCN(C)C1=CC=C(C(=O)N(CCC(=O)[O-])CC2CCC[N@@H+]2CC)C=C1	REAL300004715073	0	63	0.0	-56.18	464.46	12.64	-43.54
CCCCN(C)C1=CC=C(C(=O)N(CCC(=O)[O-])CC2CCC[N@H+]2CC)C=C1	REAL300004715073	1	63	0.0	-50.07	468.68	13.11	-36.96
CCCN(CC)C1=CC=C(C(=O)N(CCC(=O)[O-])CC2CCC[N@@H+]2CC)C=N1	REAL300004715074	0	62	0.0	-57.66	453.17	11.77	-45.89
CCCN(CC)C1=CC=C(C(=O)N(CCC(=O)[O-])CC2CCC[N@H+]2CC)C=N1	REAL300004715074	1	62	0.0	-58.19	453.86	11.76	-46.43
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C=C(C)C1=CC=CC(Cl)=C1	REAL300004715075	0	53	0.0	-53.40	417.26	12.52	-40.88
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C=C(C)C1=CC=CC(Cl)=C1	REAL300004715075	1	53	0.0	-51.39	418.41	12.69	-38.70
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1COCCN1C	REAL300004715076	0	52	0.0	-60.14	377.02	5.48	-54.66
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1COCCN1C	REAL300004715076	1	52	0.0	-50.38	356.19	5.83	-44.55
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CCC1=NN(C)C=C1	REAL300004715077	0	52	0.0	-56.84	402.86	9.42	-47.42
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CCC1=NN(C)C=C1	REAL300004715077	1	52	0.0	-53.35	394.17	10.30	-43.05
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC2=C(C=CO2)N1	REAL300004715078	0	47	0.0	-56.27	358.18	8.89	-47.38
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC2=C(C=CO2)N1	REAL300004715078	1	47	0.0	-48.40	353.83	9.57	-38.83
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=C2C=C(C)C=CN2N=C1	REAL300004715079	0	52	0.0	-59.98	394.24	10.09	-49.89
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=C2C=C(C)C=CN2N=C1	REAL300004715079	1	52	0.0	-53.34	395.06	11.20	-42.14
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CNC2=NC=CC2=C1	REAL300004715080	0	49	0.0	-68.07	369.92	8.96	-59.11
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CNC2=NC=CC2=C1	REAL300004715080	1	49	0.0	-62.06	369.95	10.05	-52.01
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CN=C2NC=CC2=C1	REAL300004715080	1	49	0.0	-69.04	360.97	8.21	-60.83
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CN=C2NC=CC2=C1	REAL300004715080	1	49	0.0	-59.78	365.88	8.55	-51.23
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC1=CN=CS1	REAL300004715081	0	45	0.0	-47.23	358.30	8.57	-38.66
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC1=CN=CS1	REAL300004715081	1	45	0.0	-49.60	353.30	9.00	-40.60
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=C(C2=NNC=C2)S1	REAL300004715082	0	50	0.0	-55.40	399.12	8.71	-46.69
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=C(C2=NNC=C2)S1	REAL300004715082	1	50	0.0	-64.86	391.52	9.35	-55.51
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC(=O)NN=C1	REAL300004715083	0	45	0.0	-58.17	336.64	4.96	-53.21
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC(=O)NN=C1	REAL300004715083	1	45	0.0	-59.58	351.24	5.40	-54.18
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=NN1CC(F)(F)F	REAL300004715084	0	49	0.0	-54.62	376.14	8.35	-46.27
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=NN1CC(F)(F)F	REAL300004715084	1	49	0.0	-50.56	377.49	9.77	-40.79
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C(CC(C)C)N1C=CN=C1	REAL300004715085	0	58	0.0	-79.72	419.62	11.42	-68.30
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C(CC(C)C)N1C=CN=C1	REAL300004715085	1	58	0.0	-53.97	425.69	11.63	-42.34
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=C(C)OC=C1C	REAL300004715086	0	49	0.0	-69.44	370.60	9.02	-60.42
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=C(C)OC=C1C	REAL300004715086	1	49	0.0	-56.42	371.81	9.08	-47.34
CCC1=NN(C)C=C1C(=O)N(CCC(=O)[O-])CC1CCC[N@H+]1CC	REAL300004715087	0	52	0.0	-54.62	387.50	9.55	-45.07
CCC1=NN(C)C=C1C(=O)N(CCC(=O)[O-])CC1CCC[N@@H+]1CC	REAL300004715087	1	52	0.0	-66.54	383.74	9.44	-57.10
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=NN2CCCCC2=C1	REAL300004715088	0	53	0.0	-57.24	397.40	10.08	-47.16
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=NN2CCCCC2=C1	REAL300004715088	1	53	0.0	-50.68	389.60	10.91	-39.77
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=C(C(C)(C)CC)C=C1	REAL300004715089	0	61	0.0	-48.84	442.93	13.01	-35.83
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=C(C(C)(C)CC)C=C1	REAL300004715089	1	61	0.0	-54.61	430.88	12.24	-42.37
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=C(C(C)=O)N1	REAL300004715090	0	49	0.0	-63.66	377.90	8.95	-54.71
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=C(C(C)=O)N1	REAL300004715090	1	49	0.0	-56.85	372.26	9.73	-47.12
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=C(OC)C(OC)=C1C	REAL300004715091	0	57	0.0	-54.99	419.55	10.36	-44.63
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=C(OC)C(OC)=C1C	REAL300004715091	1	57	0.0	-52.85	426.41	10.65	-42.20
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=NN1CCOC	REAL300004715092	0	53	0.0	-53.40	400.86	7.47	-45.93
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=NN1CCOC	REAL300004715092	1	53	0.0	-47.82	393.68	8.22	-39.60
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=C(C)C=CN1C	REAL300004715093	0	50	0.0	-56.68	377.30	10.04	-46.64
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=C(C)C=CN1C	REAL300004715093	1	50	0.0	-64.28	361.26	10.02	-54.26
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=C(C)N=N1	REAL300004715094	0	47	0.0	-55.12	354.56	8.97	-46.15
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=C(C)N=N1	REAL300004715094	1	47	0.0	-54.08	349.33	8.48	-45.60
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CN(C2=CC=NC=C2)N=C1	REAL300004715095	0	52	0.0	-59.63	392.23	8.60	-51.03
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CN(C2=CC=NC=C2)N=C1	REAL300004715095	1	52	0.0	-59.18	393.54	8.69	-50.49
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=C(Cl)C(N)=C1Cl	REAL300004715096	0	48	0.0	-51.09	385.00	9.46	-41.63
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=C(Cl)C(N)=C1Cl	REAL300004715096	1	48	0.0	-49.26	388.67	9.81	-39.45
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CN(CC2CC2)N=N1	REAL300004715097	0	52	0.0	-65.32	396.83	9.00	-56.32
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CN(CC2CC2)N=N1	REAL300004715097	1	52	0.0	-55.57	400.48	9.65	-45.92
CCCN1C=C(C(=O)N(CCC(=O)[O-])CC2CCC[N@@H+]2CC)N=N1	REAL300004715098	0	51	0.0	-55.14	379.84	8.60	-46.54
CCCN1C=C(C(=O)N(CCC(=O)[O-])CC2CCC[N@H+]2CC)N=N1	REAL300004715098	1	51	0.0	-64.57	386.97	8.21	-56.36
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CN(C(C)C)N=N1	REAL300004715099	0	51	0.0	-55.08	382.82	8.90	-46.18
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CN(C(C)C)N=N1	REAL300004715099	1	51	0.0	-57.64	383.35	9.19	-48.45
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CN(CC2=NOC(C)=N2)N=N1	REAL300004715100	0	53	0.0	-61.86	415.50	6.88	-54.98
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CN(CC2=NOC(C)=N2)N=N1	REAL300004715100	1	53	0.0	-61.52	409.81	6.34	-55.18
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CN(CC2CCOC2)N=N1	REAL300004715101	0	56	0.0	-66.47	428.53	7.92	-58.55
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CN(CC2CCOC2)N=N1	REAL300004715101	1	56	0.0	-58.24	414.31	7.90	-50.34
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=C(C)N(CC2CCCC2)N=N1	REAL300004715102	0	61	0.0	-63.97	446.72	10.61	-53.36
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=C(C)N(CC2CCCC2)N=N1	REAL300004715102	1	61	0.0	-55.64	440.40	11.05	-44.59
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C(C)CC1=CN(C)N=C1	REAL300004715104	0	55	0.0	-74.74	402.46	9.01	-65.73
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C(C)CC1=CN(C)N=C1	REAL300004715104	1	55	0.0	-53.60	405.38	10.33	-43.27
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=C(C)OC(C2=CN(C)N=C2)=N1	REAL300004715105	0	55	0.0	-54.95	421.66	8.95	-46.00
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=C(C)OC(C2=CN(C)N=C2)=N1	REAL300004715105	1	55	0.0	-55.36	416.07	8.61	-46.75
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=COC(CO)=C1	REAL300004715106	0	47	0.0	-56.55	353.55	5.08	-51.47
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=COC(CO)=C1	REAL300004715106	1	47	0.0	-51.01	356.83	6.21	-44.80
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CN2N=CC=C2N=C1C	REAL300004715107	0	51	0.0	-62.80	390.23	9.08	-53.72
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CN2N=CC=C2N=C1C	REAL300004715107	1	51	0.0	-61.42	392.17	9.07	-52.35
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=NC(OCC(F)F)=C1	REAL300004715108	0	52	0.0	-56.97	400.20	7.55	-49.42
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=NC(OCC(F)F)=C1	REAL300004715108	1	52	0.0	-54.42	407.72	8.62	-45.80
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=CC(OCC(F)F)=N1	REAL300004715109	0	52	0.0	-48.14	396.38	9.23	-38.91
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=CC(OCC(F)F)=N1	REAL300004715109	1	52	0.0	-48.76	388.27	8.82	-39.94
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=C(C)C(C(C)=O)=C1	REAL300004715110	0	54	0.0	-56.13	393.86	10.28	-45.85
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=C(C)C(C(C)=O)=C1	REAL300004715110	1	54	0.0	-53.23	402.14	11.70	-41.53
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=C2C=C(C)C=CN2C=N1	REAL300004715111	0	52	0.0	-60.89	392.35	12.62	-48.27
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=C2C=C(C)C=CN2C=N1	REAL300004715111	1	52	0.0	-52.88	392.24	13.86	-39.02
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=NN(C2CCCCC2)C(C)=C1	REAL300004715112	0	62	0.0	-51.00	447.58	12.83	-38.17
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=NN(C2CCCCC2)C(C)=C1	REAL300004715112	1	62	0.0	-52.89	450.06	13.15	-39.74
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=NN(C(C)C2CC2)C(C)=C1	REAL300004715113	0	59	0.0	-49.48	437.47	12.50	-36.98
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=NN(C(C)C2CC2)C(C)=C1	REAL300004715113	1	59	0.0	-58.52	441.14	11.65	-46.87
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=NOC(CN(C)C)=C1	REAL300004715114	0	53	0.0	-58.74	406.09	7.59	-51.15
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=NOC(CN(C)C)=C1	REAL300004715114	1	53	0.0	-49.20	392.81	7.62	-41.58
CCC(CC)N1N=C(C)C=C1C(=O)N(CCC(=O)[O-])CC1CCC[N@@H+]1CC	REAL300004715115	0	61	0.0	-50.59	434.13	11.83	-38.76
CCC(CC)N1N=C(C)C=C1C(=O)N(CCC(=O)[O-])CC1CCC[N@H+]1CC	REAL300004715115	1	61	0.0	-54.82	448.38	11.24	-43.58
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC(OCC(F)F)=CC=N1	REAL300004715116	0	52	0.0	-57.71	411.25	10.11	-47.60
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC(OCC(F)F)=CC=N1	REAL300004715116	1	52	0.0	-58.38	403.26	9.69	-48.69
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=C2C(OC)=CC=CN2N=C1	REAL300004715117	0	53	0.0	-57.07	400.94	10.19	-46.88
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=C2C(OC)=CC=CN2N=C1	REAL300004715117	1	53	0.0	-62.19	390.84	9.63	-52.56
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CN(C2CCC2)N=C1	REAL300004715118	0	53	0.0	-58.48	386.41	8.93	-49.55
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CN(C2CCC2)N=C1	REAL300004715118	1	53	0.0	-58.07	387.76	9.03	-49.04
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC2=NC=CC=C2O1	REAL300004715119	0	48	0.0	-58.33	367.74	8.68	-49.65
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC2=NC=CC=C2O1	REAL300004715119	1	48	0.0	-51.68	368.14	9.80	-41.88
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=NN1C1CCC1	REAL300004715120	0	53	0.0	-54.36	393.05	9.76	-44.60
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=NN1C1CCC1	REAL300004715120	1	53	0.0	-47.75	385.91	10.57	-37.18
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C=CC1=C(C)N=CS1	REAL300004715121	0	49	0.0	-54.36	381.03	8.84	-45.52
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C=CC1=C(C)N=CS1	REAL300004715121	1	49	0.0	-53.41	386.28	9.17	-44.24
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C=CC1=CC=C(Cl)C=C1	REAL300004715122	0	50	0.0	-50.90	398.48	11.94	-38.96
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C=CC1=CC=C(Cl)C=C1	REAL300004715122	1	50	0.0	-52.39	398.29	11.89	-40.50
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=CC2=C1OCC2	REAL300004715123	0	51	0.0	-52.85	382.38	10.08	-42.77
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=CC2=C1OCC2	REAL300004715123	1	51	0.0	-50.53	382.71	10.72	-39.81
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=C(C)OC(C(C)(C)C)=C1	REAL300004715124	0	58	0.0	-52.98	429.05	11.36	-41.62
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=C(C)OC(C(C)(C)C)=C1	REAL300004715124	1	58	0.0	-49.18	430.27	12.40	-36.78
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CCC1=NOC(C)=C1	REAL300004715125	0	51	0.0	-57.46	381.45	9.09	-48.37
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CCC1=NOC(C)=C1	REAL300004715125	1	51	0.0	-53.88	388.26	10.72	-43.16
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C=CC1=CN=C(C(C)(C)C)S1	REAL300004715126	0	58	0.0	-55.35	447.31	10.85	-44.50
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C=CC1=CN=C(C(C)(C)C)S1	REAL300004715126	1	58	0.0	-54.77	447.96	11.16	-43.61
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=C(C2CC2)OC(C2CC2)=C1	REAL300004715128	0	57	0.0	-53.24	431.43	12.57	-40.67
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=C(C2CC2)OC(C2CC2)=C1	REAL300004715128	1	57	0.0	-53.78	423.64	12.17	-41.61
CC[C@@H]1OCC[C@H]1C(=O)N(CCC(=O)[O-])CC1CCC[N@@H+]1CC	REAL300004715129	0	53	0.0	-47.69	372.37	9.15	-38.54
CC[C@@H]1OCC[C@H]1C(=O)N(CCC(=O)[O-])CC1CCC[N@H+]1CC	REAL300004715129	1	53	0.0	-53.89	377.76	8.00	-45.89
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C(C)C1=CC=CC=C1C	REAL300004715130	0	55	0.0	-48.99	397.95	12.10	-36.89
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C(C)C1=CC=CC=C1C	REAL300004715130	1	55	0.0	-53.61	398.55	11.39	-42.22
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CN(C)N=C1OC	REAL300004715131	0	50	0.0	-52.29	373.76	5.39	-46.90
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CN(C)N=C1OC	REAL300004715131	1	50	0.0	-56.15	381.74	6.49	-49.66
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC(OC)=NC=N1	REAL300004715132	0	48	0.0	-54.02	374.02	7.81	-46.21
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC(OC)=NC=N1	REAL300004715132	1	48	0.0	-48.44	366.02	8.57	-39.87
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=NC(OC)=N1	REAL300004715133	0	48	0.0	-54.09	365.11	7.09	-47.00
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=NC(OC)=N1	REAL300004715133	1	48	0.0	-62.67	365.92	6.30	-56.37
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=C(C(F)(F)F)O1	REAL300004715134	0	46	0.0	-57.30	363.72	9.17	-48.13
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=C(C(F)(F)F)O1	REAL300004715134	1	46	0.0	-51.88	369.16	10.37	-41.51
CCC1=NOC(COCC(=O)N(CCC(=O)[O-])CC2CCC[N@H+]2CC)=N1	REAL300004715135	0	54	0.0	-51.66	420.89	7.78	-43.88
CCC1=NOC(COCC(=O)N(CCC(=O)[O-])CC2CCC[N@@H+]2CC)=N1	REAL300004715135	1	54	0.0	-50.81	417.53	8.32	-42.49
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC2=CC(OC)=CC=C2N=C1C	REAL300004715136	0	58	0.0	-56.03	434.23	10.70	-45.33
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC2=CC(OC)=CC=C2N=C1C	REAL300004715136	1	58	0.0	-59.72	434.67	9.71	-50.01
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=NC=C(C)C=C1C	REAL300004715137	0	51	0.0	-47.85	382.06	10.23	-37.62
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=NC=C(C)C=C1C	REAL300004715137	1	51	0.0	-47.18	380.32	10.42	-36.76
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=NC(C2=CC=CO2)=C1	REAL300004715138	0	52	0.0	-59.83	405.01	9.77	-50.06
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=NC(C2=CC=CO2)=C1	REAL300004715138	1	52	0.0	-54.21	396.49	9.38	-44.83
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CN=CC(C(F)(F)F)=N1	REAL300004715139	0	47	0.0	-57.50	377.95	8.44	-49.06
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CN=CC(C(F)(F)F)=N1	REAL300004715139	1	47	0.0	-57.55	369.01	8.18	-49.37
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=NC(C2=CC=CC=N2)=N1	REAL300004715140	0	53	0.0	-59.99	404.45	11.05	-48.94
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=NC(C2=CC=CC=N2)=N1	REAL300004715140	1	53	0.0	-52.83	400.67	11.75	-41.08
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=C2C=COC2=CC=N1	REAL300004715141	0	48	0.0	-56.69	371.94	9.88	-46.81
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=C2C=COC2=CC=N1	REAL300004715141	1	48	0.0	-49.84	364.72	10.64	-39.20
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)[C@@H]1CC[C@H](CN2CCOCC2)O1	REAL300004715142	0	63	0.0	-49.28	445.09	8.23	-41.05
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)[C@@H]1CC[C@H](CN2CCOCC2)O1	REAL300004715142	1	63	0.0	-85.09	444.70	6.88	-78.21
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC(C)=C(C)C=N1	REAL300004715143	0	51	0.0	-55.86	385.41	10.74	-45.12
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC(C)=C(C)C=N1	REAL300004715143	1	51	0.0	-49.14	378.93	11.39	-37.75
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CN2CCCCC2=N1	REAL300004715145	0	53	0.0	-59.91	397.09	11.26	-48.65
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CN2CCCCC2=N1	REAL300004715145	1	53	0.0	-53.49	389.28	12.04	-41.45
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CN1N=C(C)C2=CC=CN=C21	REAL300004715146	0	54	0.0	-59.01	417.46	10.14	-48.87
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CN1N=C(C)C2=CC=CN=C21	REAL300004715146	1	54	0.0	-54.70	418.01	11.08	-43.62
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC(C2CC2)=NN1C	REAL300004715147	0	53	0.0	-49.07	384.32	10.11	-38.96
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC(C2CC2)=NN1C	REAL300004715147	1	53	0.0	-49.81	384.86	10.38	-39.43
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=C(CN2CCCCC2)O1	REAL300004715148	1	61	0.0	-58.21	445.81	9.76	-48.45
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=C(CN2CCCCC2)O1	REAL300004715148	1	61	0.0	-58.30	443.79	9.81	-48.49
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)[C@@H]1C[C@H]1C1=CC=C(N(C)C)C=C1	REAL300004715149	0	61	0.0	-46.92	453.59	12.93	-33.99
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)[C@@H]1C[C@H]1C1=CC=C(N(C)C)C=C1	REAL300004715149	1	61	0.0	-50.63	450.60	13.41	-37.22
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1COC2=C(F)C=C(F)C=C2C1	REAL300004715150	0	54	0.0	-52.45	410.22	10.84	-41.61
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1COC2=C(F)C=C(F)C=C2C1	REAL300004715150	1	54	0.0	-55.58	404.86	11.37	-44.21
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=C(CC2CC2)S1	REAL300004715151	0	53	0.0	-52.56	403.26	11.26	-41.30
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=C(CC2CC2)S1	REAL300004715151	1	53	0.0	-59.73	404.61	12.30	-47.43
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC1=CC(OC)=CC(OC)=C1	REAL300004715152	0	57	0.0	-55.34	422.13	8.75	-46.59
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC1=CC(OC)=CC(OC)=C1	REAL300004715152	1	57	0.0	-49.97	426.50	10.30	-39.67
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=CC(C2=CC=CC=C2)=N1	REAL300004715153	0	55	0.0	-56.40	415.81	12.66	-43.74
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=CC(C2=CC=CC=C2)=N1	REAL300004715153	1	55	0.0	-50.02	402.90	13.35	-36.67
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1CCC2=CNN=C21	REAL300004715154	0	50	0.0	-50.97	357.86	8.24	-42.73
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1CCC2=CNN=C21	REAL300004715154	1	50	0.0	-56.39	363.86	9.22	-47.17
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1CCC2=C1NN=C2	REAL300004715154	1	50	0.0	-52.82	367.61	7.89	-44.93
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1CCC2=C1NN=C2	REAL300004715154	1	50	0.0	-54.70	361.38	7.54	-47.16
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CCCCCCCCC1CC1	REAL300004715155	0	67	0.0	-45.04	495.64	15.35	-29.69
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CCCCCCCCC1CC1	REAL300004715155	1	67	0.0	-45.90	492.09	15.84	-30.06
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC1CCCOCC1	REAL300004715156	0	56	0.0	-52.99	386.14	8.50	-44.49
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC1CCCOCC1	REAL300004715156	1	56	0.0	-53.37	394.15	9.11	-44.26
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1CCCC2=C1NN=C2	REAL300004715157	0	53	0.0	-58.15	376.42	8.28	-49.87
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1CCCC2=C1NN=C2	REAL300004715157	1	53	0.0	-56.52	377.76	8.27	-48.25
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1CCCC2=CNN=C21	REAL300004715157	1	53	0.0	-57.36	378.08	8.29	-49.07
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1CCCC2=CNN=C21	REAL300004715157	1	53	0.0	-60.14	384.72	9.78	-50.36
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=C2SC=CC2=C(OC)C=C1	REAL300004715158	0	53	0.0	-51.92	411.32	10.41	-41.51
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=C2SC=CC2=C(OC)C=C1	REAL300004715158	1	53	0.0	-48.99	410.93	11.29	-37.70
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=CC(C2(C)CC2)=C1	REAL300004715159	0	56	0.0	-55.99	409.92	12.10	-43.89
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=CC(C2(C)CC2)=C1	REAL300004715159	1	56	0.0	-51.76	405.97	11.83	-39.93
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=C(N2CCC(C)C2)C=C1	REAL300004715160	0	61	0.0	-48.63	451.44	11.37	-37.26
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=C(N2CCC(C)C2)C=C1	REAL300004715160	1	61	0.0	-50.91	436.26	11.64	-39.27
C=CCN1C=C(C(=O)N(CCC(=O)[O-])CC2CCC[N@H+]2CC)C=N1	REAL300004715161	0	50	0.0	-58.79	375.45	8.37	-50.42
C=CCN1C=C(C(=O)N(CCC(=O)[O-])CC2CCC[N@@H+]2CC)C=N1	REAL300004715161	1	50	0.0	-58.05	376.80	8.46	-49.59
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC1=CN(C)N=N1	REAL300004715162	0	48	0.0	-50.22	359.65	7.44	-42.78
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC1=CN(C)N=N1	REAL300004715162	1	48	0.0	-48.46	365.43	8.36	-40.10
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CCC1=CC(C)=NO1	REAL300004715163	0	51	0.0	-56.21	381.47	9.13	-47.08
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CCC1=CC(C)=NO1	REAL300004715163	1	51	0.0	-53.75	388.32	10.77	-42.98
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=C2C(=C1)CCS2(=O)=O	REAL300004715164	0	53	0.0	-68.14	404.42	7.27	-60.87
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=C2C(=C1)CCS2(=O)=O	REAL300004715164	1	53	0.0	-67.57	403.84	7.23	-60.34
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=NOC(C2CCC2)=C1	REAL300004715165	0	52	0.0	-58.79	390.68	10.58	-48.21
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=NOC(C2CCC2)=C1	REAL300004715165	1	52	0.0	-59.89	389.64	10.56	-49.33
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C(C)C1=CC(F)=CC(F)=C1	REAL300004715166	0	52	0.0	-52.61	394.63	10.96	-41.65
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C(C)C1=CC(F)=CC(F)=C1	REAL300004715166	1	52	0.0	-77.29	395.43	10.95	-66.34
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC1C(C)(C)C1(C)C	REAL300004715167	0	58	0.0	-50.97	405.58	10.76	-40.21
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC1C(C)(C)C1(C)C	REAL300004715167	1	58	0.0	-46.12	408.58	12.31	-33.81
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC2=CC=C(Cl)C=C2S1	REAL300004715168	0	49	0.0	-48.79	389.97	12.01	-36.78
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC2=CC=C(Cl)C=C2S1	REAL300004715168	1	49	0.0	-48.93	394.23	12.20	-36.73
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C(OC)C1=CC(F)=CC(F)=C1	REAL300004715169	0	53	0.0	-52.33	412.04	10.54	-41.79
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C(OC)C1=CC(F)=CC(F)=C1	REAL300004715169	1	53	0.0	-53.08	403.31	10.23	-42.85
CC[C@H](C)[C@H](O)C(=O)N(CCC(=O)[O-])CC1CCC[N@@H+]1CC	REAL300004715170	0	52	0.0	-46.25	372.56	7.68	-38.57
CC[C@H](C)[C@H](O)C(=O)N(CCC(=O)[O-])CC1CCC[N@H+]1CC	REAL300004715170	1	52	0.0	-55.02	370.51	7.42	-47.60
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1CC2(C1)CC(C)(C)C2	REAL300004715171	0	59	0.0	-42.24	414.46	12.01	-30.23
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1CC2(C1)CC(C)(C)C2	REAL300004715171	1	59	0.0	-46.56	418.81	12.78	-33.78
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=C(C2=CC=CC=C2)C=N1	REAL300004715172	0	55	0.0	-57.77	413.01	12.53	-45.24
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=C(C2=CC=CC=C2)C=N1	REAL300004715172	1	55	0.0	-48.43	406.91	12.93	-35.50
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CN(CC2CCCO2)N=N1	REAL300004715173	0	56	0.0	-65.70	429.29	8.10	-57.60
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CN(CC2CCCO2)N=N1	REAL300004715173	1	56	0.0	-63.56	420.22	9.09	-54.47
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)[C@H]1C[C@@H](C)CC(C)(C)C1	REAL300004715174	0	61	0.0	-51.98	422.29	11.34	-40.64
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)[C@H]1C[C@@H](C)CC(C)(C)C1	REAL300004715174	1	61	0.0	-51.81	424.85	11.49	-40.32
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=C(OC)N=C1OC	REAL300004715175	0	53	0.0	-55.43	403.56	5.10	-50.33
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=C(OC)N=C1OC	REAL300004715175	1	53	0.0	-58.79	406.72	5.46	-53.33
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C(CC(C)C)C(C)C	REAL300004715176	0	60	0.0	-76.40	411.31	10.71	-65.69
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C(CC(C)C)C(C)C	REAL300004715176	1	60	0.0	-73.91	411.11	10.66	-63.25
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1C2CCC(C2)C1(C)C	REAL300004715177	0	59	0.0	-42.17	384.60	11.37	-30.80
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1C2CCC(C2)C1(C)C	REAL300004715177	1	59	0.0	-74.63	399.04	11.04	-63.59
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)[C@H](C)N1C=NN=N1	REAL300004715178	0	47	0.0	-60.07	358.85	7.85	-52.22
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)[C@H](C)N1C=NN=N1	REAL300004715178	1	47	0.0	-59.33	351.11	8.12	-51.21
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C(O)C1=CC=CC2=C1OCC2	REAL300004715179	0	55	0.0	-52.38	417.71	8.02	-44.36
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C(O)C1=CC=CC2=C1OCC2	REAL300004715179	1	55	0.0	-57.39	407.49	8.38	-49.01
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC(O)C1CCCC1	REAL300004715180	0	56	0.0	-46.48	407.75	9.15	-37.33
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC(O)C1CCCC1	REAL300004715180	1	56	0.0	-47.38	401.98	9.92	-37.46
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=NN(CC(F)(F)F)C=C1	REAL300004715181	0	49	0.0	-59.03	381.39	9.39	-49.64
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=NN(CC(F)(F)F)C=C1	REAL300004715181	1	49	0.0	-49.82	376.72	9.72	-40.10
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)COC1(C)CCCC1	REAL300004715182	0	56	0.0	-46.70	405.06	10.92	-35.78
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)COC1(C)CCCC1	REAL300004715182	1	56	0.0	-46.44	401.72	11.46	-34.98
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC2=CC=CC=C2C=N1	REAL300004715183	0	51	0.0	-49.02	383.13	12.35	-36.67
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC2=CC=CC=C2C=N1	REAL300004715183	1	51	0.0	-57.08	383.42	11.50	-45.58
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CCC1CC(F)(F)C1	REAL300004715184	0	52	0.0	-47.72	396.29	11.20	-36.52
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CCC1CC(F)(F)C1	REAL300004715184	1	52	0.0	-51.95	394.05	10.91	-41.04
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1COC2=CC(Cl)=CC=C2C1	REAL300004715185	0	54	0.0	-49.02	422.54	11.43	-37.59
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1COC2=CC(Cl)=CC=C2C1	REAL300004715185	1	54	0.0	-52.01	401.44	11.54	-40.47
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)[C@@H]1[C@H]2CCCO[C@H]21	REAL300004715186	0	51	0.0	-54.00	380.98	8.86	-45.14
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)[C@@H]1[C@H]2CCCO[C@H]21	REAL300004715186	1	51	0.0	-48.04	366.18	9.42	-38.62
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC1COCC(C)(C)O1	REAL300004715187	0	57	0.0	-44.49	405.79	9.08	-35.41
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC1COCC(C)(C)O1	REAL300004715187	1	57	0.0	-43.45	406.05	9.14	-34.31
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1CCOC(C)(C)C1	REAL300004715188	0	56	0.0	-47.54	394.41	9.17	-38.37
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1CCOC(C)(C)C1	REAL300004715188	1	56	0.0	-47.57	381.37	9.43	-38.14
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CCCCC(F)(F)F	REAL300004715189	0	51	0.0	-47.66	396.16	11.04	-36.62
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CCCCC(F)(F)F	REAL300004715189	1	51	0.0	-48.59	392.61	11.53	-37.06
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)[C@H]1C[C@@H](OC(F)F)C1	REAL300004715190	0	50	0.0	-47.39	384.73	8.87	-38.52
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)[C@H]1C[C@@H](OC(F)F)C1	REAL300004715190	1	50	0.0	-53.86	381.01	8.07	-45.79
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CCC1CC1(C)C	REAL300004715191	0	55	0.0	-45.16	406.66	11.81	-33.35
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CCC1CC1(C)C	REAL300004715191	1	55	0.0	-46.08	403.12	12.29	-33.79
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=CC(C(C)(C)C)=N1	REAL300004715192	0	57	0.0	-51.73	400.17	11.15	-40.58
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=CC(C(C)(C)C)=N1	REAL300004715192	1	57	0.0	-52.86	397.85	10.86	-42.00
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=CC(N2C=NC=N2)=N1	REAL300004715193	0	51	0.0	-58.24	383.25	12.42	-45.82
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=CC(N2C=NC=N2)=N1	REAL300004715193	1	51	0.0	-58.64	386.49	12.20	-46.44
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC1CCCC2=C1N=C(C)O2	REAL300004715194	0	58	0.0	-56.30	423.86	9.39	-46.91
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC1CCCC2=C1N=C(C)O2	REAL300004715194	1	58	0.0	-55.32	423.00	9.41	-45.91
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=C(OC)C2=CC=NC=C12	REAL300004715195	0	55	0.0	-57.63	414.83	9.50	-48.13
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=C(OC)C2=CC=NC=C12	REAL300004715195	1	55	0.0	-53.05	414.19	10.47	-42.58
CCCCCC1=CC=CC(CC(=O)N(CCC(=O)[O-])CC2CCC[N@@H+]2CC)=C1	REAL300004715196	0	64	0.0	-47.72	474.90	15.47	-32.25
CCCCCC1=CC=CC(CC(=O)N(CCC(=O)[O-])CC2CCC[N@H+]2CC)=C1	REAL300004715196	1	64	0.0	-47.33	480.75	14.93	-32.40
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1CCCC1OC	REAL300004715197	0	53	0.0	-52.61	376.57	8.15	-44.46
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1CCCC1OC	REAL300004715197	1	53	0.0	-52.25	378.66	8.26	-43.99
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1CC2CCCC21	REAL300004715198	0	53	0.0	-52.26	366.41	10.40	-41.86
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1CC2CCCC21	REAL300004715198	1	53	0.0	-51.73	363.99	10.44	-41.29
CCCCC1=NC=C(C(=O)N(CCC(=O)[O-])CC2CCC[N@@H+]2CC)S1	REAL300004715199	0	54	0.0	-44.67	413.33	10.74	-33.93
CCCCC1=NC=C(C(=O)N(CCC(=O)[O-])CC2CCC[N@H+]2CC)S1	REAL300004715199	1	54	0.0	-56.75	412.77	9.62	-47.13
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CN=C(COC(C)(C)C)S1	REAL300004715200	0	58	0.0	-54.77	435.29	8.18	-46.59
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CN=C(COC(C)(C)C)S1	REAL300004715200	1	58	0.0	-62.61	436.59	9.20	-53.41
CCC1=NC(C(=O)N(CCC(=O)[O-])CC2CCC[N@H+]2CC)=CS1	REAL300004715201	0	48	0.0	-48.30	372.06	10.08	-38.22
CCC1=NC(C(=O)N(CCC(=O)[O-])CC2CCC[N@@H+]2CC)=CS1	REAL300004715201	1	48	0.0	-56.24	372.33	9.24	-47.00
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=NNC=C1C1CC1	REAL300004715202	0	50	0.0	-55.48	381.44	9.26	-46.22
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=NNC=C1C1CC1	REAL300004715202	1	50	0.0	-49.63	373.63	10.04	-39.59
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1CCC2CC2CC1	REAL300004715203	0	56	0.0	-46.19	397.08	11.68	-34.51
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1CCC2CC2CC1	REAL300004715203	1	56	0.0	-52.68	387.63	10.97	-41.71
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC1CCC=CCC1	REAL300004715204	0	56	0.0	-49.47	397.86	11.50	-37.97
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC1CCC=CCC1	REAL300004715204	1	56	0.0	-46.72	395.94	12.49	-34.23
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)[C@H]1CSCN1C(C)=O	REAL300004715205	0	51	0.0	-58.74	381.82	7.76	-50.98
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)[C@H]1CSCN1C(C)=O	REAL300004715205	1	51	0.0	-46.04	382.39	8.86	-37.18
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CCCOCC1	REAL300004715206	0	51	0.0	-48.23	375.28	8.76	-39.47
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CCCOCC1	REAL300004715206	1	51	0.0	-49.78	357.62	8.39	-41.39
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CCCC(C)(C)C1	REAL300004715207	0	56	0.0	-51.64	387.01	10.61	-41.03
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CCCC(C)(C)C1	REAL300004715207	1	56	0.0	-47.56	383.95	11.49	-36.07
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1C2CC1(C1=CC=NC=C1)CC2	REAL300004715208	0	59	0.0	-79.97	423.42	11.28	-68.69
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1C2CC1(C1=CC=NC=C1)CC2	REAL300004715208	1	59	0.0	-52.59	417.83	11.27	-41.32
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)[C@@H]1C[C@H]1C1=CC=C(F)C=C1F	REAL300004715209	0	53	0.0	-51.50	411.38	12.00	-39.50
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)[C@@H]1C[C@H]1C1=CC=C(F)C=C1F	REAL300004715209	1	53	0.0	-53.23	410.25	11.93	-41.30
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C(O)C1CCCCCCC1	REAL300004715210	0	62	0.0	-54.19	410.37	9.06	-45.13
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C(O)C1CCCCCCC1	REAL300004715210	1	62	0.0	-53.78	416.32	9.33	-44.45
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC(C)=NC2=C1CCCC2	REAL300004715211	0	58	0.0	-54.34	413.47	10.58	-43.76
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC(C)=NC2=C1CCCC2	REAL300004715211	1	58	0.0	-43.68	407.38	11.00	-32.68
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C=CC1=CC=CN=C1	REAL300004715212	0	49	0.0	-57.10	376.10	9.31	-47.79
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C=CC1=CC=CN=C1	REAL300004715212	1	49	0.0	-56.63	376.45	9.61	-47.02
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1CCC(O)(C2=CC=CC=C2)C1	REAL300004715213	0	60	0.0	-46.69	434.78	10.14	-36.55
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1CCC(O)(C2=CC=CC=C2)C1	REAL300004715213	1	60	0.0	-49.75	425.24	10.53	-39.22
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CN1N=NN=C1C1=CC=CC=C1	REAL300004715214	0	54	0.0	-48.85	416.70	10.12	-38.73
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CN1N=NN=C1C1=CC=CC=C1	REAL300004715214	1	54	0.0	-48.99	412.51	10.59	-38.40
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=C(C2CC2)O1	REAL300004715215	0	50	0.0	-54.79	383.91	10.71	-44.08
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=C(C2CC2)O1	REAL300004715215	1	50	0.0	-45.28	368.79	10.67	-34.61
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CN=C(C2=CC=CC=N2)N=C1	REAL300004715216	0	53	0.0	-53.40	410.60	9.45	-43.95
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CN=C(C2=CC=CC=N2)N=C1	REAL300004715216	1	53	0.0	-53.65	405.10	9.98	-43.67
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC1=CC=C(OC)C=C1C	REAL300004715217	0	56	0.0	-48.96	419.62	10.96	-38.00
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC1=CC=C(OC)C=C1C	REAL300004715217	1	56	0.0	-49.30	415.20	11.55	-37.75
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=NN(C)C(C(F)F)=C1	REAL300004715218	0	49	0.0	-57.39	387.71	9.16	-48.23
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=NN(C)C(C(F)F)=C1	REAL300004715218	1	49	0.0	-49.37	379.75	9.85	-39.52
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1CC1C1=CC=CC([N+](=O)[O-])=C1	REAL300004715219	0	55	0.0	-54.36	420.40	12.49	-41.87
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1CC1C1=CC=CC([N+](=O)[O-])=C1	REAL300004715219	1	55	0.0	-54.08	427.76	12.61	-41.47
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CN=C(CC(C)C)S1	REAL300004715220	0	54	0.0	-56.68	409.43	9.52	-47.16
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CN=C(CC(C)C)S1	REAL300004715220	1	54	0.0	-44.58	408.53	10.41	-34.17
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CCC1(C)CC1	REAL300004715221	0	52	0.0	-44.91	382.99	11.03	-33.88
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CCC1(C)CC1	REAL300004715221	1	52	0.0	-45.80	379.43	11.52	-34.28
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CSC(C2CCCCC2)=C1	REAL300004715222	0	59	0.0	-53.66	433.10	12.51	-41.15
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CSC(C2CCCCC2)=C1	REAL300004715222	1	59	0.0	-44.89	433.16	13.53	-31.36
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)[C@H]1[C@H]2[C@@H]1[C@@H]1CC[C@H]2C1	REAL300004715223	0	54	0.0	-46.27	389.72	11.89	-34.38
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)[C@H]1[C@H]2[C@@H]1[C@@H]1CC[C@H]2C1	REAL300004715223	1	54	0.0	-41.98	379.28	11.54	-30.44
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CN=C(CC(C)(C)C)S1	REAL300004715224	0	57	0.0	-56.74	424.65	9.90	-46.84
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CN=C(CC(C)(C)C)S1	REAL300004715224	1	57	0.0	-44.35	425.25	11.00	-33.35
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1CC2CC2CC1C	REAL300004715225	0	56	0.0	-51.52	395.78	11.18	-40.34
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1CC2CC2CC1C	REAL300004715225	1	56	0.0	-76.41	378.79	10.59	-65.82
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC1=NOC(C2CC2)=C1	REAL300004715226	0	52	0.0	-47.65	401.17	10.93	-36.72
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC1=NOC(C2CC2)=C1	REAL300004715226	1	52	0.0	-46.02	397.36	11.58	-34.44
CCC1=NC(C(=O)N(CCC(=O)[O-])CC2CCC[N@H+]2CC)=CN1	REAL300004715227	0	49	0.0	-58.49	376.08	9.14	-49.35
CCC1=NC(C(=O)N(CCC(=O)[O-])CC2CCC[N@@H+]2CC)=CN1	REAL300004715227	1	49	0.0	-59.00	368.74	8.73	-50.27
CCC1=NC=C(C(=O)N(CCC(=O)[O-])CC2CCC[N@H+]2CC)N1	REAL300004715227	1	49	0.0	-45.37	361.80	9.42	-35.95
CCC1=NC=C(C(=O)N(CCC(=O)[O-])CC2CCC[N@@H+]2CC)N1	REAL300004715227	1	49	0.0	-52.34	361.80	8.52	-43.82
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C=CC1=CC=CC=C1	REAL300004715228	0	50	0.0	-53.56	381.28	11.07	-42.49
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C=CC1=CC=CC=C1	REAL300004715228	1	50	0.0	-52.20	375.51	11.02	-41.18
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C=CC1=CC=CC=C1Cl	REAL300004715229	0	50	0.0	-52.02	395.46	11.50	-40.52
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C=CC1=CC=CC=C1Cl	REAL300004715229	1	50	0.0	-51.49	395.82	11.80	-39.69
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C=CC1=CC=CC(F)=C1	REAL300004715230	0	50	0.0	-51.90	387.63	11.14	-40.76
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C=CC1=CC=CC(F)=C1	REAL300004715230	1	50	0.0	-51.11	387.98	11.44	-39.67
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C=CC1=CC=C(Br)O1	REAL300004715231	0	47	0.0	-56.37	385.13	10.09	-46.28
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C=CC1=CC=C(Br)O1	REAL300004715231	1	47	0.0	-56.14	385.80	10.29	-45.85
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=C2SC=NC2=C1	REAL300004715232	0	48	0.0	-53.60	370.87	8.76	-44.84
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=C2SC=NC2=C1	REAL300004715232	1	48	0.0	-53.06	370.43	8.73	-44.33
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CCC1=CC=C(SC)C=C1	REAL300004715233	0	56	0.0	-48.09	434.98	13.00	-35.09
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CCC1=CC=C(SC)C=C1	REAL300004715233	1	56	0.0	-49.27	431.61	13.63	-35.64
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CN1C(C)=NC=C1[N+](=O)[O-]	REAL300004715234	0	51	0.0	-57.65	399.99	11.39	-46.26
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CN1C(C)=NC=C1[N+](=O)[O-]	REAL300004715234	1	51	0.0	-57.17	392.13	11.83	-45.34
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=C(P(C)(C)=O)C=C1	REAL300004715235	0	55	0.0	-54.76	432.58	9.80	-44.96
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=C(P(C)(C)=O)C=C1	REAL300004715235	1	55	0.0	-57.37	420.55	9.03	-48.34
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CNC(=O)C=C1OC	REAL300004715236	0	50	0.0	-64.94	353.01	5.86	-59.08
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CNC(=O)C=C1OC	REAL300004715236	1	50	0.0	-64.86	378.42	6.92	-57.94
CCCCS(=O)(=O)CC(=O)N(CCC(=O)[O-])CC1CCC[N@@H+]1CC	REAL300004715237	0	54	0.0	-52.47	413.79	8.34	-44.13
CCCCS(=O)(=O)CC(=O)N(CCC(=O)[O-])CC1CCC[N@H+]1CC	REAL300004715237	1	54	0.0	-51.91	419.52	7.81	-44.10
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)COC1CCCCCC1	REAL300004715238	0	59	0.0	-46.70	421.10	11.61	-35.09
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)COC1CCCCCC1	REAL300004715238	1	59	0.0	-46.07	418.59	12.18	-33.89
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)[C@@H]1C[C@@H]2CCCC[C@H]12	REAL300004715239	0	56	0.0	-51.85	385.68	10.89	-40.96
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)[C@@H]1C[C@@H]2CCCC[C@H]12	REAL300004715239	1	56	0.0	-52.71	378.93	10.60	-42.11
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=CC2=C1CCCCC2	REAL300004715240	0	59	0.0	-54.47	419.50	12.51	-41.96
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=CC2=C1CCCCC2	REAL300004715240	1	59	0.0	-48.74	413.98	13.55	-35.19
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC1=NN(CC(F)(F)F)C=C1	REAL300004715241	0	52	0.0	-50.75	414.79	10.28	-40.47
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC1=NN(CC(F)(F)F)C=C1	REAL300004715241	1	52	0.0	-49.40	410.87	10.94	-38.46
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=C(C2(C)CC2)C=C1	REAL300004715242	0	56	0.0	-47.37	411.87	12.58	-34.79
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=C(C2(C)CC2)C=C1	REAL300004715242	1	56	0.0	-48.56	405.44	13.11	-35.45
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=C(CC(C)C)S1	REAL300004715243	0	55	0.0	-51.26	418.73	11.34	-39.92
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=C(CC(C)C)S1	REAL300004715243	1	55	0.0	-45.37	412.50	12.18	-33.19
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CCC1=CC=C2OCCCC2=C1	REAL300004715244	0	60	0.0	-50.34	448.64	12.75	-37.59
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CCC1=CC=C2OCCCC2=C1	REAL300004715244	1	60	0.0	-51.11	445.09	13.24	-37.87
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC(C(=O)C2=CC=CC=C2)=CN1	REAL300004715245	0	56	0.0	-52.28	431.97	11.84	-40.44
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC(C(=O)C2=CC=CC=C2)=CN1	REAL300004715245	1	56	0.0	-47.49	424.28	12.60	-34.89
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=C(OC2CC2)C=C1	REAL300004715246	0	54	0.0	-49.60	413.39	11.15	-38.45
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=C(OC2CC2)C=C1	REAL300004715246	1	54	0.0	-55.11	400.11	10.32	-44.79
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=NC=CC2=NC=NC=C21	REAL300004715247	0	49	0.0	-52.84	378.55	9.15	-43.69
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=NC=CC2=NC=NC=C21	REAL300004715247	1	49	0.0	-59.96	379.84	8.23	-51.73
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=CC(Cl)=C1OC	REAL300004715248	0	50	0.0	-52.25	388.34	10.40	-41.85
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=CC(Cl)=C1OC	REAL300004715248	1	50	0.0	-49.77	393.05	10.78	-38.99
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=C(C(C)C)NC(C(C)C)=C1	REAL300004715249	0	62	0.0	-54.41	435.32	10.63	-43.78
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=C(C(C)C)NC(C(C)C)=C1	REAL300004715249	1	62	0.0	-54.94	457.15	11.41	-43.53
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=C2CCCCN2C(C)=N1	REAL300004715250	0	56	0.0	-51.33	406.45	12.22	-39.11
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=C2CCCCN2C(C)=N1	REAL300004715250	1	56	0.0	-60.04	406.53	11.26	-48.78
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC1=CON=C1C	REAL300004715251	0	48	0.0	-51.05	370.17	9.15	-41.90
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC1=CON=C1C	REAL300004715251	1	48	0.0	-51.20	366.15	9.77	-41.43
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CN2CCOCC2=C1	REAL300004715252	0	52	0.0	-55.87	378.86	8.38	-47.49
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CN2CCOCC2=C1	REAL300004715252	1	52	0.0	-61.63	381.03	9.32	-52.31
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C(CC1=CC=CC=C1)C1CC1	REAL300004715253	0	59	0.0	-52.61	424.07	12.58	-40.03
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C(CC1=CC=CC=C1)C1CC1	REAL300004715253	1	59	0.0	-50.07	428.12	13.97	-36.10
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CN1N=CC=C1C1=CC=CC=C1	REAL300004715254	0	56	0.0	-54.86	422.95	11.14	-43.72
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CN1N=CC=C1C1=CC=CC=C1	REAL300004715254	1	56	0.0	-48.02	421.65	12.16	-35.86
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC1(OC)CC1	REAL300004715255	0	50	0.0	-52.53	364.91	7.53	-45.00
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC1(OC)CC1	REAL300004715255	1	50	0.0	-52.52	370.04	7.90	-44.62
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC1CCC2CC2C1	REAL300004715256	0	56	0.0	-51.59	399.44	11.49	-40.10
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC1CCC2CC2C1	REAL300004715256	1	56	0.0	-51.21	398.36	11.56	-39.65
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CSC(C2=CC=CN=C2)=N1	REAL300004715257	0	51	0.0	-52.38	400.24	10.53	-41.85
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CSC(C2=CC=CN=C2)=N1	REAL300004715257	1	51	0.0	-61.47	396.48	9.71	-51.76
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC(C)=NS1	REAL300004715258	0	45	0.0	-56.65	345.98	7.46	-49.19
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC(C)=NS1	REAL300004715258	1	45	0.0	-57.57	346.97	8.50	-49.07
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=C(C(C)C)NC=C1	REAL300004715259	0	53	0.0	-53.12	391.80	9.58	-43.54
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=C(C(C)C)NC=C1	REAL300004715259	1	53	0.0	-47.73	393.54	10.60	-37.13
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CN1N=CC2=CC(C)=CN=C21	REAL300004715260	0	54	0.0	-48.53	408.60	10.27	-38.26
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CN1N=CC2=CC(C)=CN=C21	REAL300004715260	1	54	0.0	-52.52	415.01	11.18	-41.34
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CN(CC2CCCCO2)N=C1	REAL300004715261	0	60	0.0	-59.87	437.66	8.90	-50.97
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CN(CC2CCCCO2)N=C1	REAL300004715261	1	60	0.0	-58.81	438.97	8.99	-49.82
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CSC2=C1CCCCCC2	REAL300004715262	0	59	0.0	-52.62	417.45	12.00	-40.62
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CSC2=C1CCCCCC2	REAL300004715262	1	59	0.0	-47.21	422.30	13.23	-33.98
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=C2C=CC=CN2C=N1	REAL300004715263	0	49	0.0	-61.02	370.50	12.04	-48.98
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=C2C=CC=CN2C=N1	REAL300004715263	1	49	0.0	-53.68	370.42	13.19	-40.49
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=NN2C=CC=C(C)C2=C1	REAL300004715264	0	52	0.0	-60.27	401.86	10.98	-49.29
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=NN2C=CC=C(C)C2=C1	REAL300004715264	1	52	0.0	-53.33	394.31	11.81	-41.52
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CSC2=C1CCC(C)(C)C2	REAL300004715265	0	59	0.0	-52.63	427.54	12.05	-40.58
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CSC2=C1CCC(C)(C)C2	REAL300004715265	1	59	0.0	-47.74	433.42	13.31	-34.43
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC(C)=CC2=CC=NC=C21	REAL300004715266	0	54	0.0	-55.91	417.09	11.11	-44.80
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC(C)=CC2=CC=NC=C21	REAL300004715266	1	54	0.0	-54.04	404.51	11.64	-42.40
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CCOCCOC(C)(C)C	REAL300004715267	0	62	0.0	-54.21	457.21	9.23	-44.98
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CCOCCOC(C)(C)C	REAL300004715267	1	62	0.0	-54.54	456.38	9.30	-45.24
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CN=C2C=NN(C)C2=C1	REAL300004715268	0	51	0.0	-60.26	379.39	7.03	-53.23
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CN=C2C=NN(C)C2=C1	REAL300004715268	1	51	0.0	-59.74	383.63	7.30	-52.44
CCOCCOCCC(=O)N(CCC(=O)[O-])CC1CCC[N@@H+]1CC	REAL300004715269	0	56	0.0	-54.57	422.08	8.16	-46.41
CCOCCOCCC(=O)N(CCC(=O)[O-])CC1CCC[N@H+]1CC	REAL300004715269	1	56	0.0	-49.92	424.54	8.59	-41.33
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)COC1(C)CCOCC1	REAL300004715270	0	57	0.0	-45.97	413.30	9.31	-36.66
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)COC1(C)CCOCC1	REAL300004715270	1	57	0.0	-52.50	409.64	8.57	-43.93
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC1=CN=C2C(C)=CC=CN12	REAL300004715271	0	55	0.0	-50.47	421.49	12.28	-38.19
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC1=CN=C2C(C)=CC=CN12	REAL300004715271	1	55	0.0	-55.79	409.75	12.40	-43.39
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)[C@@H]1C[C@H]1C1CCCO1	REAL300004715272	0	54	0.0	-54.58	397.93	9.46	-45.12
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)[C@@H]1C[C@H]1C1CCCO1	REAL300004715272	1	54	0.0	-54.94	396.87	9.39	-45.55
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC1=CC=C(S(C)(=O)=O)C=C1	REAL300004715273	0	55	0.0	-54.33	434.24	8.83	-45.50
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC1=CC=C(S(C)(=O)=O)C=C1	REAL300004715273	1	55	0.0	-55.33	428.18	9.22	-46.11
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC1=CC(C)=CS1	REAL300004715274	0	49	0.0	-50.97	383.78	10.59	-40.38
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC1=CC(C)=CS1	REAL300004715274	1	49	0.0	-52.72	381.74	10.30	-42.42
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C=CC1=CC=CC=C1N1C=CC=N1	REAL300004715275	0	57	0.0	-56.80	438.62	12.56	-44.24
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C=CC1=CC=CC=C1N1C=CC=N1	REAL300004715275	1	57	0.0	-56.30	439.23	12.84	-43.46
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C=CC1=CC=C(C2CC2)C=C1	REAL300004715276	0	57	0.0	-53.69	430.44	13.17	-40.52
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C=CC1=CC=C(C2CC2)C=C1	REAL300004715276	1	57	0.0	-47.26	430.09	14.47	-32.79
CCOC1=CC=C(C=CC(=O)N(CCC(=O)[O-])CC2CCC[N@@H+]2CC)C=C1C	REAL300004715277	0	60	0.0	-53.29	452.88	12.35	-40.94
CCOC1=CC=C(C=CC(=O)N(CCC(=O)[O-])CC2CCC[N@H+]2CC)C=C1C	REAL300004715277	1	60	0.0	-53.97	452.52	12.05	-41.92
C=CCCCC1=CC=C(C(=O)N(CCC(=O)[O-])CC2CCC[N@H+]2CC)C=C1	REAL300004715278	0	59	0.0	-47.07	444.85	13.66	-33.41
C=CCCCC1=CC=C(C(=O)N(CCC(=O)[O-])CC2CCC[N@@H+]2CC)C=C1	REAL300004715278	1	59	0.0	-48.20	438.42	14.15	-34.05
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1CC=CCO1	REAL300004715279	0	48	0.0	-52.44	360.66	9.02	-43.42
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1CC=CCO1	REAL300004715279	1	48	0.0	-48.03	349.34	9.67	-38.36
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC1=CC=CC2=NSN=C21	REAL300004715280	0	50	0.0	-54.82	397.64	9.48	-45.34
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC1=CC=CC2=NSN=C21	REAL300004715280	1	50	0.0	-55.57	393.27	10.08	-45.49
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CCCS(N)(=O)=O	REAL300004715281	0	50	0.0	-55.57	391.57	3.97	-51.60
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CCCS(N)(=O)=O	REAL300004715281	1	50	0.0	-60.07	387.90	3.31	-56.76
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC2=C(C)C=C(C)N=C2S1	REAL300004715283	0	54	0.0	-61.35	420.19	10.19	-51.16
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC2=C(C)C=C(C)N=C2S1	REAL300004715283	1	54	0.0	-54.48	412.68	11.05	-43.43
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C=CC1=NC=CS1	REAL300004715284	0	46	0.0	-53.47	367.33	8.35	-45.12
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C=CC1=NC=CS1	REAL300004715284	1	46	0.0	-52.47	368.08	8.54	-43.93
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C=CC1=CC=C(F)C=C1F	REAL300004715285	0	50	0.0	-50.89	393.11	11.18	-39.71
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C=CC1=CC=C(F)C=C1F	REAL300004715285	1	50	0.0	-50.10	393.47	11.48	-38.62
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=C(OC)C(C)=C1	REAL300004715286	0	53	0.0	-55.92	393.81	9.68	-46.24
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=C(OC)C(C)=C1	REAL300004715286	1	53	0.0	-49.78	394.57	10.67	-39.11
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=C(OC)SC=C1	REAL300004715287	0	47	0.0	-53.67	356.93	8.75	-44.92
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=C(OC)SC=C1	REAL300004715287	1	47	0.0	-45.96	358.85	9.83	-36.13
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC(F)=CC(OC(F)F)=C1	REAL300004715288	0	50	0.0	-59.03	385.69	9.04	-49.99
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC(F)=CC(OC(F)F)=C1	REAL300004715288	1	50	0.0	-50.46	383.91	10.16	-40.30
C=C(C)CCCC(=O)N(CCC(=O)[O-])CC1CCC[N@H+]1CC	REAL300004715289	0	52	0.0	-44.85	390.95	11.10	-33.75
C=C(C)CCCC(=O)N(CCC(=O)[O-])CC1CCC[N@@H+]1CC	REAL300004715289	1	52	0.0	-51.15	387.13	10.31	-40.84
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1C2CC1(C1=CC=CN=C1)CC2	REAL300004715290	0	59	0.0	-54.20	423.04	11.35	-42.85
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1C2CC1(C1=CC=CN=C1)CC2	REAL300004715290	1	59	0.0	-79.88	422.70	11.17	-68.71
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC1(COC)CCCC1	REAL300004715291	0	59	0.0	-51.93	418.67	11.26	-40.67
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC1(COC)CCCC1	REAL300004715291	1	59	0.0	-53.48	419.30	9.86	-43.62
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC(C2CCOCC2)=NN1C	REAL300004715292	0	60	0.0	-57.80	429.70	8.56	-49.24
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC(C2CCOCC2)=NN1C	REAL300004715292	1	60	0.0	-57.28	432.05	8.51	-48.77
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=C(C)C(OC(F)F)=C1	REAL300004715293	0	53	0.0	-57.53	402.95	9.93	-47.60
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=C(C)C(OC(F)F)=C1	REAL300004715293	1	53	0.0	-49.74	404.29	10.92	-38.82
CCC1=C(C(=O)N(CCC(=O)[O-])CC2CCC[N@H+]2CC)SC2=CC=CC=C21	REAL300004715294	0	55	0.0	-56.38	411.59	12.03	-44.35
CCC1=C(C(=O)N(CCC(=O)[O-])CC2CCC[N@@H+]2CC)SC2=CC=CC=C21	REAL300004715294	1	55	0.0	-50.40	405.32	12.98	-37.42
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)[C@H](C)CC1CCCCC1	REAL300004715295	0	61	0.0	-75.80	420.78	11.55	-64.25
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)[C@H](C)CC1CCCCC1	REAL300004715295	1	61	0.0	-47.04	419.04	12.82	-34.22
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC1=CC=C2C(=C1)C=NN2C	REAL300004715296	0	55	0.0	-52.04	422.72	11.14	-40.90
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC1=CC=C2C(=C1)C=NN2C	REAL300004715296	1	55	0.0	-52.56	416.78	11.69	-40.87
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)COCC1=NOC(C)=C1	REAL300004715297	0	52	0.0	-50.48	404.02	9.75	-40.73
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)COCC1=NOC(C)=C1	REAL300004715297	1	52	0.0	-51.32	401.71	10.27	-41.05
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC2=CC=CC(C)=C2N=C1	REAL300004715298	0	54	0.0	-64.97	405.03	10.77	-54.20
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC2=CC=CC(C)=C2N=C1	REAL300004715298	1	54	0.0	-49.89	399.69	11.73	-38.16
CCCN1C=C(C(=O)N(CCC(=O)[O-])CC2CCC[N@@H+]2CC)C(C)=N1	REAL300004715299	0	55	0.0	-53.20	413.10	10.67	-42.53
CCCN1C=C(C(=O)N(CCC(=O)[O-])CC2CCC[N@H+]2CC)C(C)=N1	REAL300004715299	1	55	0.0	-50.52	411.51	9.67	-40.85
CCCN1N=CC(C(=O)N(CCC(=O)[O-])CC2CCC[N@@H+]2CC)=C1C	REAL300004715300	0	55	0.0	-58.84	400.75	9.12	-49.72
CCCN1N=CC(C(=O)N(CCC(=O)[O-])CC2CCC[N@H+]2CC)=C1C	REAL300004715300	1	55	0.0	-51.96	410.62	10.37	-41.59
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C=CC1=CC=C(OC)C=C1C	REAL300004715301	0	57	0.0	-54.15	428.13	10.90	-43.25
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C=CC1=CC=C(OC)C=C1C	REAL300004715301	1	57	0.0	-47.89	427.86	12.20	-35.69
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=C(C)C(C(F)(F)F)=NN1	REAL300004715302	0	49	0.0	-54.70	375.39	8.09	-46.61
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=C(C)C(C(F)(F)F)=NN1	REAL300004715302	1	49	0.0	-54.75	378.03	8.20	-46.55
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=NNC(C(F)(F)F)=C1C	REAL300004715302	1	49	0.0	-53.63	390.73	8.73	-44.90
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=NNC(C(F)(F)F)=C1C	REAL300004715302	1	49	0.0	-54.50	381.34	8.40	-46.10
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)COC1=CC=CC=N1	REAL300004715303	0	49	0.0	-50.53	379.77	8.52	-42.01
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)COC1=CC=CC=N1	REAL300004715303	1	49	0.0	-57.92	371.36	7.71	-50.21
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CN1CCC(CO)CC1	REAL300004715304	0	58	0.0	-52.08	418.00	5.51	-46.57
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CN1CCC(CO)CC1	REAL300004715304	1	58	0.0	-54.13	418.34	5.33	-48.80
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1CC2(C1)CC1(CCC1)C2	REAL300004715306	0	60	0.0	-52.74	426.38	12.15	-40.59
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1CC2(C1)CC1(CCC1)C2	REAL300004715306	1	60	0.0	-52.34	431.88	12.50	-39.84
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC(C2CC2)=NC2=CC=NN21	REAL300004715307	0	55	0.0	-64.98	416.60	11.42	-53.56
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC(C2CC2)=NC2=CC=NN21	REAL300004715307	1	55	0.0	-58.36	419.87	11.72	-46.64
CCC(C(=O)N(CCC(=O)[O-])CC1CCC[N@@H+]1CC)C(C)C	REAL300004715308	0	54	0.0	-72.01	372.56	9.56	-62.45
CCC(C(=O)N(CCC(=O)[O-])CC1CCC[N@H+]1CC)C(C)C	REAL300004715308	1	54	0.0	-56.78	377.08	10.34	-46.44
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=C2SC=CC2=NC=C1	REAL300004715309	0	48	0.0	-53.33	377.56	9.26	-44.07
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=C2SC=CC2=NC=C1	REAL300004715309	1	48	0.0	-51.46	379.32	10.15	-41.31
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=COC2=C1COC2	REAL300004715310	0	48	0.0	-54.39	359.76	7.12	-47.27
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=COC2=C1COC2	REAL300004715310	1	48	0.0	-53.28	357.24	6.94	-46.34
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC(OC)=C(N)C([N+](=O)[O-])=C1	REAL300004715311	0	54	0.0	-66.37	410.01	7.65	-58.72
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC(OC)=C(N)C([N+](=O)[O-])=C1	REAL300004715311	1	54	0.0	-64.37	406.57	7.44	-56.93
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=C(C2CCC2)N=C1	REAL300004715312	0	55	0.0	-59.42	398.20	9.84	-49.58
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=C(C2CCC2)N=C1	REAL300004715312	1	55	0.0	-58.17	400.43	10.03	-48.14
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CN2C=C(C)N=C2S1	REAL300004715313	0	49	0.0	-62.12	387.31	10.05	-52.07
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CN2C=C(C)N=C2S1	REAL300004715313	1	49	0.0	-63.40	378.42	9.82	-53.58
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C(O)C1=CC=CC(Cl)=C1	REAL300004715314	0	50	0.0	-55.80	388.41	8.72	-47.08
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C(O)C1=CC=CC(Cl)=C1	REAL300004715314	1	50	0.0	-50.38	383.48	8.56	-41.82
CCC(C(=O)N(CCC(=O)[O-])CC1CCC[N@@H+]1CC)C1=CC=CC(Cl)=C1	REAL300004715315	0	55	0.0	-71.92	414.07	12.53	-59.39
CCC(C(=O)N(CCC(=O)[O-])CC1CCC[N@H+]1CC)C1=CC=CC(Cl)=C1	REAL300004715315	1	55	0.0	-43.69	426.96	12.63	-31.06
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1CC2=CC(C)=CC=C2S1	REAL300004715316	0	54	0.0	-53.25	414.08	12.30	-40.95
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1CC2=CC(C)=CC=C2S1	REAL300004715316	1	54	0.0	-54.62	413.95	11.99	-42.63
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC1=CC=C(C2CCC2)C=C1	REAL300004715317	0	59	0.0	-47.25	439.14	13.74	-33.51
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC1=CC=C(C2CCC2)C=C1	REAL300004715317	1	59	0.0	-52.41	435.64	13.10	-39.31
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CCC1=CON=C1	REAL300004715318	0	48	0.0	-49.36	370.73	9.54	-39.82
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CCC1=CON=C1	REAL300004715318	1	48	0.0	-50.47	366.37	10.00	-40.47
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=NC(C2=CC=CC=C2)=N1	REAL300004715319	0	54	0.0	-56.77	405.47	11.69	-45.08
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=NC(C2=CC=CC=C2)=N1	REAL300004715319	1	54	0.0	-56.51	404.82	11.65	-44.86
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CN=C(C2CC2)C=C1C	REAL300004715320	0	55	0.0	-56.76	420.05	10.80	-45.96
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CN=C(C2CC2)C=C1C	REAL300004715320	1	55	0.0	-51.42	407.84	11.39	-40.03
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1C2CC1(C1=CC=CC=N1)CC2	REAL300004715321	0	59	0.0	-55.93	431.16	12.00	-43.93
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1C2CC1(C1=CC=CC=N1)CC2	REAL300004715321	1	59	0.0	-52.29	424.48	12.87	-39.42
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1C2CCOCC21	REAL300004715322	0	51	0.0	-45.38	364.65	10.23	-35.15
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1C2CCOCC21	REAL300004715322	1	51	0.0	-47.25	360.08	10.62	-36.63
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)[C@@H]1C[C@H]1C1=CC=NC=C1	REAL300004715323	0	52	0.0	-55.66	386.51	9.73	-45.93
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)[C@@H]1C[C@H]1C1=CC=NC=C1	REAL300004715323	1	52	0.0	-55.36	393.34	10.08	-45.28
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC2=C(N1)C(C)=C(C)O2	REAL300004715324	0	53	0.0	-55.33	403.69	10.30	-45.03
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC2=C(N1)C(C)=C(C)O2	REAL300004715324	1	53	0.0	-48.55	396.42	11.09	-37.46
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC2=CC(C)=C(Cl)C=C2N1	REAL300004715325	0	53	0.0	-54.27	415.68	11.83	-42.44
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC2=CC(C)=C(Cl)C=C2N1	REAL300004715325	1	53	0.0	-48.88	407.27	12.67	-36.21
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC2=CC=C(OC)C=C2N1C	REAL300004715326	0	57	0.0	-57.58	417.14	10.20	-47.38
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC2=CC=C(OC)C=C2N1C	REAL300004715326	1	57	0.0	-56.79	418.47	10.23	-46.56
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CN=C(COC)NC1=O	REAL300004715327	0	52	0.0	-61.07	393.05	5.93	-55.14
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CN=C(COC)NC1=O	REAL300004715327	1	52	0.0	-64.66	405.02	5.80	-58.86
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC(C)C1=CC=C(C)C=C1	REAL300004715328	0	58	0.0	-46.63	429.61	13.10	-33.53
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC(C)C1=CC=C(C)C=C1	REAL300004715328	1	58	0.0	-48.05	426.25	13.71	-34.34
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=NN(C)C(C(F)(F)F)=C1	REAL300004715329	0	49	0.0	-53.39	393.69	9.27	-44.12
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=NN(C)C(C(F)(F)F)=C1	REAL300004715329	1	49	0.0	-47.82	387.51	10.00	-37.82
CCC1=C(C(=O)N(CCC(=O)[O-])CC2CCC[N@H+]2CC)C=C(C)O1	REAL300004715330	0	52	0.0	-53.41	381.77	9.82	-43.59
CCC1=C(C(=O)N(CCC(=O)[O-])CC2CCC[N@@H+]2CC)C=C(C)O1	REAL300004715330	1	52	0.0	-51.42	382.87	10.15	-41.27
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CN(C2CC2(F)F)N=C1	REAL300004715331	0	50	0.0	-43.92	392.55	9.61	-34.31
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CN(C2CC2(F)F)N=C1	REAL300004715331	1	50	0.0	-62.74	385.45	8.78	-53.96
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=C(Cl)N1	REAL300004715332	0	44	0.0	-51.42	350.74	8.99	-42.43
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=C(Cl)N1	REAL300004715332	1	44	0.0	-45.42	343.80	9.74	-35.68
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC(C)=C(C)N1	REAL300004715333	0	50	0.0	-50.69	375.08	9.77	-40.92
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC(C)=C(C)N1	REAL300004715333	1	50	0.0	-44.49	366.47	10.60	-33.89
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=C2C(=CC=C1)N=NN2C	REAL300004715334	0	51	0.0	-59.82	394.77	8.29	-51.53
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=C2C(=CC=C1)N=NN2C	REAL300004715334	1	51	0.0	-58.59	382.52	8.94	-49.65
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CN=C(C2CCOC2)S1	REAL300004715335	0	53	0.0	-46.32	400.41	8.19	-38.13
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CN=C(C2CCOC2)S1	REAL300004715335	1	53	0.0	-46.82	405.25	8.65	-38.17
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)[C@@H]1C[C@H]1C1=NN(C)C=C1	REAL300004715336	0	53	0.0	-56.64	404.31	9.67	-46.97
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)[C@@H]1C[C@H]1C1=NN(C)C=C1	REAL300004715336	1	53	0.0	-58.64	396.83	9.27	-49.37
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=C(C2CC2)OC=N1	REAL300004715337	0	49	0.0	-56.22	378.94	8.61	-47.61
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=C(C2CC2)OC=N1	REAL300004715337	1	49	0.0	-50.63	371.06	9.38	-41.25
CCC1=CC(C(=O)N(CCC(=O)[O-])CC2CCC[N@H+]2CC)=C(C)O1	REAL300004715338	0	52	0.0	-53.52	381.76	9.84	-43.68
CCC1=CC(C(=O)N(CCC(=O)[O-])CC2CCC[N@@H+]2CC)=C(C)O1	REAL300004715338	1	52	0.0	-48.34	392.93	11.39	-36.95
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=NOC(C2=NN(C)C=C2)=C1	REAL300004715339	0	52	0.0	-61.40	413.76	9.48	-51.92
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=NOC(C2=NN(C)C=C2)=C1	REAL300004715339	1	52	0.0	-51.83	399.53	9.46	-42.37
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)COCCC1=CC=CS1	REAL300004715340	0	53	0.0	-48.11	419.56	11.45	-36.66
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)COCCC1=CC=CS1	REAL300004715340	1	53	0.0	-47.85	416.19	11.99	-35.86
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C(OC)C1CCCOC1	REAL300004715341	0	57	0.0	-47.76	403.10	9.06	-38.70
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C(OC)C1CCCOC1	REAL300004715341	1	57	0.0	-50.77	407.91	9.37	-41.40
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)[C@@H]1[C@H]2C[C@]1(C1=CC=CC=C1)CC2	REAL300004715342	0	60	0.0	-52.40	433.48	13.24	-39.16
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)[C@@H]1[C@H]2C[C@]1(C1=CC=CC=C1)CC2	REAL300004715342	1	60	0.0	-48.58	422.35	13.85	-34.73
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=C2C(=C1)C=CN2C	REAL300004715343	0	53	0.0	-55.53	393.56	11.14	-44.39
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=C2C(=C1)C=CN2C	REAL300004715343	1	53	0.0	-54.75	393.07	11.11	-43.64
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=C(F)C=C2OC=CC2=C1	REAL300004715344	0	49	0.0	-52.10	379.30	10.14	-41.96
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=C(F)C=C2OC=CC2=C1	REAL300004715344	1	49	0.0	-42.80	365.60	10.12	-32.68
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CCCC(C)(C)CC	REAL300004715345	0	60	0.0	-44.87	425.98	12.07	-32.80
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CCCC(C)(C)CC	REAL300004715345	1	60	0.0	-45.83	422.43	12.56	-33.27
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)[C@@H]1C[C@H]1C1=CC=C(C)C=C1	REAL300004715346	0	56	0.0	-45.99	423.43	13.20	-32.79
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)[C@@H]1C[C@H]1C1=CC=C(C)C=C1	REAL300004715346	1	56	0.0	-49.08	420.43	13.69	-35.39
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC2=C(C)C(C)=NN=C2C=C1	REAL300004715347	0	56	0.0	-62.13	409.96	9.68	-52.45
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC2=C(C)C(C)=NN=C2C=C1	REAL300004715347	1	56	0.0	-59.80	417.17	10.88	-48.92
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1CCCNS1(=O)=O	REAL300004715348	0	51	0.0	-57.71	376.52	5.12	-52.59
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1CCCNS1(=O)=O	REAL300004715348	1	51	0.0	-58.99	379.78	3.74	-55.25
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=C2OC(C)C(C)C2=C1	REAL300004715349	0	57	0.0	-55.63	417.75	10.63	-45.00
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=C2OC(C)C(C)C2=C1	REAL300004715349	1	57	0.0	-54.93	417.18	10.59	-44.34
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC1=CNC2=CC(OC)=CC=C12	REAL300004715350	0	57	0.0	-49.22	432.07	10.55	-38.67
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC1=CNC2=CC(OC)=CC=C12	REAL300004715350	1	57	0.0	-52.71	431.33	11.14	-41.57
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC1=CN(CC2=CC=CC=C2)N=C1	REAL300004715351	0	59	0.0	-53.20	457.60	12.81	-40.39
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC1=CN(CC2=CC=CC=C2)N=C1	REAL300004715351	1	59	0.0	-54.06	453.23	13.42	-40.64
CCCC1=CC(C(=O)N(CCC(=O)[O-])CC2CCC[N@@H+]2CC)=C(C)O1	REAL300004715352	0	55	0.0	-48.10	414.42	12.17	-35.93
CCCC1=CC(C(=O)N(CCC(=O)[O-])CC2CCC[N@H+]2CC)=C(C)O1	REAL300004715352	1	55	0.0	-52.75	411.22	10.99	-41.76
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=C2C(=CC=N1)C=CN2C	REAL300004715353	0	52	0.0	-60.46	391.22	9.48	-50.98
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=C2C(=CC=N1)C=CN2C	REAL300004715353	1	52	0.0	-49.24	385.37	9.93	-39.31
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)[C@@H]1CC[C@H]2C[C@@H]1CO2	REAL300004715354	0	54	0.0	-79.29	365.81	7.89	-71.40
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)[C@@H]1CC[C@H]2C[C@@H]1CO2	REAL300004715354	1	54	0.0	-50.19	369.77	9.46	-40.73
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CN=CC(C(C)(C)C)=C1	REAL300004715355	0	57	0.0	-56.87	411.73	9.82	-47.05
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CN=CC(C(C)(C)C)=C1	REAL300004715355	1	57	0.0	-53.93	409.90	10.95	-42.98
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1CCCC12CCOCC2	REAL300004715356	0	60	0.0	-53.65	411.96	9.71	-43.94
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1CCCC12CCOCC2	REAL300004715356	1	60	0.0	-53.58	405.39	9.38	-44.20
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC2=NC=CC=C2N=C1	REAL300004715357	0	50	0.0	-59.31	376.23	7.80	-51.51
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC2=NC=CC=C2N=C1	REAL300004715357	1	50	0.0	-56.52	374.60	9.02	-47.50
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=C(C)SC=N1	REAL300004715358	0	45	0.0	-48.04	345.60	9.45	-38.59
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=C(C)SC=N1	REAL300004715358	1	45	0.0	-46.51	339.74	9.01	-37.50
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CN(CC2CC(=O)C2)N=N1	REAL300004715359	0	54	0.0	-63.16	414.79	9.52	-53.64
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CN(CC2CC(=O)C2)N=N1	REAL300004715359	1	54	0.0	-62.16	409.10	8.98	-53.18
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CSC2=NC=CN12	REAL300004715360	0	46	0.0	-60.13	375.28	9.72	-50.41
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CSC2=NC=CN12	REAL300004715360	1	46	0.0	-58.46	365.27	10.34	-48.12
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=C(C2(C)CC2(F)F)C=C1	REAL300004715361	0	56	0.0	-48.37	423.99	12.71	-35.66
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=C(C2(C)CC2(F)F)C=C1	REAL300004715361	1	56	0.0	-52.58	416.13	13.13	-39.45
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC1=CC2=CC=CN=C2C=C1	REAL300004715362	0	54	0.0	-51.91	414.67	11.67	-40.24
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC1=CC2=CC=CN=C2C=C1	REAL300004715362	1	54	0.0	-56.14	406.04	10.80	-45.34
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C(SC)C(C)C	REAL300004715363	0	52	0.0	-76.77	377.22	9.23	-67.54
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C(SC)C(C)C	REAL300004715363	1	52	0.0	-55.25	378.54	9.71	-45.54
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CN=C(C2CCC2)NC1=O	REAL300004715364	0	55	0.0	-58.28	410.11	8.81	-49.47
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CN=C(C2CCC2)NC1=O	REAL300004715364	1	55	0.0	-63.04	418.93	8.70	-54.34
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC(C2CCC2)=NN1C	REAL300004715365	0	56	0.0	-54.40	411.87	10.07	-44.33
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC(C2CCC2)=NN1C	REAL300004715365	1	56	0.0	-49.20	401.63	10.91	-38.29
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC(C)=NC(C)=C1	REAL300004715366	0	51	0.0	-52.61	385.54	9.24	-43.37
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC(C)=NC(C)=C1	REAL300004715366	1	51	0.0	-50.12	381.38	9.98	-40.14
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC1=CN=C2C(C)CCCN12	REAL300004715367	0	59	0.0	-48.41	437.42	11.86	-36.55
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC1=CN=C2C(C)CCCN12	REAL300004715367	1	59	0.0	-55.48	434.02	11.40	-44.08
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=C2N=C(C)C=C(C)N2C=C1	REAL300004715368	0	55	0.0	-57.94	415.84	12.51	-45.43
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=C2N=C(C)C=C(C)N2C=C1	REAL300004715368	1	55	0.0	-58.29	408.74	11.30	-46.99
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C(C)C1=CC=C(F)C=C1	REAL300004715369	0	52	0.0	-79.46	377.34	10.31	-69.15
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C(C)C1=CC=C(F)C=C1	REAL300004715369	1	52	0.0	-47.36	387.21	12.05	-35.31
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1CCCC2=NC=NN21	REAL300004715370	0	52	0.0	-57.57	379.44	10.03	-47.54
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1CCCC2=NC=NN21	REAL300004715370	1	52	0.0	-47.25	371.71	11.40	-35.85
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC1(O)CCCOC1	REAL300004715371	0	54	0.0	-48.70	389.69	7.42	-41.28
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC1(O)CCCOC1	REAL300004715371	1	54	0.0	-46.93	380.77	8.11	-38.82
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC2=CC=C(Cl)C=C2OC1	REAL300004715372	0	52	0.0	-56.99	403.61	10.53	-46.46
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC2=CC=C(Cl)C=C2OC1	REAL300004715372	1	52	0.0	-45.64	388.03	11.03	-34.61
CCOC1=CC=C(CC(=O)N(CCC(=O)[O-])CC2CCC[N@@H+]2CC)N=C1	REAL300004715373	0	55	0.0	-51.30	417.35	10.30	-41.00
CCOC1=CC=C(CC(=O)N(CCC(=O)[O-])CC2CCC[N@H+]2CC)N=C1	REAL300004715373	1	55	0.0	-53.23	416.81	9.38	-43.85
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C(O)C1=CC=C(C2CC2)C=C1	REAL300004715374	0	57	0.0	-54.16	416.84	10.12	-44.04
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C(O)C1=CC=C(C2CC2)C=C1	REAL300004715374	1	57	0.0	-47.81	399.84	10.58	-37.23
CCC1=CNC=C1C(=O)N(CCC(=O)[O-])CC1CCC[N@H+]1CC	REAL300004715375	0	50	0.0	-51.71	364.30	8.53	-43.18
CCC1=CNC=C1C(=O)N(CCC(=O)[O-])CC1CCC[N@@H+]1CC	REAL300004715375	1	50	0.0	-54.78	375.18	9.07	-45.71
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C(C)N1C=C(C)C=N1	REAL300004715376	0	52	0.0	-58.39	386.29	8.78	-49.61
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C(C)N1C=C(C)C=N1	REAL300004715376	1	52	0.0	-47.21	386.96	9.88	-37.33
CCN1C=C(C(=O)N(CCC(=O)[O-])CC2CCC[N@@H+]2CC)N=N1	REAL300004715377	0	48	0.0	-58.68	364.58	8.68	-50.00
CCN1C=C(C(=O)N(CCC(=O)[O-])CC2CCC[N@H+]2CC)N=N1	REAL300004715377	1	48	0.0	-56.14	364.02	8.39	-47.75
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)[C@@H]1CSC(C2=CC=CC=C2)=N1	REAL300004715378	0	54	0.0	-51.40	414.22	10.58	-40.82
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)[C@@H]1CSC(C2=CC=CC=C2)=N1	REAL300004715378	1	54	0.0	-54.31	413.55	9.60	-44.71
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC2=NC=NN2C=C1	REAL300004715379	0	48	0.0	-54.75	362.24	9.82	-44.93
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC2=NC=NN2C=C1	REAL300004715379	1	48	0.0	-61.03	373.56	10.28	-50.75
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=NS1	REAL300004715380	0	42	0.0	-55.95	324.34	6.87	-49.08
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=NS1	REAL300004715380	1	42	0.0	-55.56	325.09	6.91	-48.65
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC2=C(C)C=C(OC)C=C2N1	REAL300004715381	0	57	0.0	-58.53	421.85	10.41	-48.12
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC2=C(C)C=C(OC)C=C2N1	REAL300004715381	1	57	0.0	-58.85	422.66	10.28	-48.57
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC2=CC=C(Cl)C(F)=C2N1	REAL300004715382	0	50	0.0	-59.63	394.26	11.03	-48.60
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC2=CC=C(Cl)C(F)=C2N1	REAL300004715382	1	50	0.0	-60.03	395.11	10.91	-49.12
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=C2C=NN(C)C2=NC=N1	REAL300004715383	0	50	0.0	-56.89	380.00	9.60	-47.29
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=C2C=NN(C)C2=NC=N1	REAL300004715383	1	50	0.0	-47.23	374.67	10.16	-37.07
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1CCOC2(CCOCC2)C1	REAL300004715384	0	61	0.0	-78.65	422.18	7.99	-70.66
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1CCOC2(CCOCC2)C1	REAL300004715384	1	61	0.0	-78.03	424.28	8.10	-69.93
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC2=C(SC=C2)S1	REAL300004715385	0	46	0.0	-48.56	363.73	10.57	-37.99
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC2=C(SC=C2)S1	REAL300004715385	1	46	0.0	-48.03	367.85	10.77	-37.26
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC(C)=CC=C1Cl	REAL300004715386	0	49	0.0	-51.17	379.30	11.61	-39.56
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC(C)=CC=C1Cl	REAL300004715386	1	49	0.0	-44.86	367.37	11.54	-33.32
CCC(CCOC)C(=O)N(CCC(=O)[O-])CC1CCC[N@@H+]1CC	REAL300004715387	0	55	0.0	-77.05	401.14	8.30	-68.75
CCC(CCOC)C(=O)N(CCC(=O)[O-])CC1CCC[N@H+]1CC	REAL300004715387	1	55	0.0	-77.19	394.14	8.00	-69.19
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC1=CC=NN1C	REAL300004715388	0	49	0.0	-54.89	363.43	7.68	-47.21
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC1=CC=NN1C	REAL300004715388	1	49	0.0	-52.93	368.77	9.16	-43.77
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC2=C(C)C=C(OC)C=C2O1	REAL300004715389	0	56	0.0	-59.12	431.51	10.73	-48.39
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC2=C(C)C=C(OC)C=C2O1	REAL300004715389	1	56	0.0	-51.27	424.65	11.50	-39.77
CCC(CC(=O)N(CCC(=O)[O-])CC1CCC[N@@H+]1CC)CC1=CC=CC=C1	REAL300004715390	0	61	0.0	-47.93	445.42	14.31	-33.62
CCC(CC(=O)N(CCC(=O)[O-])CC1CCC[N@H+]1CC)CC1=CC=CC=C1	REAL300004715390	1	61	0.0	-45.58	448.46	13.81	-31.77
CCC1=C(C(=O)N(CCC(=O)[O-])CC2CCC[N@H+]2CC)N=CS1	REAL300004715391	0	48	0.0	-48.03	367.09	10.21	-37.82
CCC1=C(C(=O)N(CCC(=O)[O-])CC2CCC[N@@H+]2CC)N=CS1	REAL300004715391	1	48	0.0	-46.32	361.23	9.77	-36.55
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=C(O)C(CC=C(C)C)=C1	REAL300004715392	0	60	0.0	-58.29	448.92	10.24	-48.05
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=C(O)C(CC=C(C)C)=C1	REAL300004715392	1	60	0.0	-49.93	447.36	11.33	-38.60
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CN=C2SC=CN12	REAL300004715393	0	46	0.0	-63.73	363.95	9.32	-54.41
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CN=C2SC=CN12	REAL300004715393	1	46	0.0	-54.54	356.70	9.87	-44.67
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CCC1=CN=C(C)S1	REAL300004715394	0	51	0.0	-49.55	401.64	10.06	-39.49
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CCC1=CN=C(C)S1	REAL300004715394	1	51	0.0	-49.59	398.09	10.55	-39.04
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C(C)C1=CC=C(F)C(Cl)=C1	REAL300004715395	0	52	0.0	-52.55	403.11	11.47	-41.08
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C(C)C1=CC=C(F)C(Cl)=C1	REAL300004715395	1	52	0.0	-51.70	406.35	11.46	-40.24
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=NC=CC2=C(C)C=CC=C21	REAL300004715396	0	54	0.0	-57.56	416.94	11.17	-46.39
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=NC=CC2=C(C)C=CC=C21	REAL300004715396	1	54	0.0	-58.15	408.78	10.76	-47.39
CCCN1C=CC(C(=O)N(CCC(=O)[O-])CC2CCC[N@@H+]2CC)=N1	REAL300004715397	0	52	0.0	-47.30	384.30	10.05	-37.25
CCCN1C=CC(C(=O)N(CCC(=O)[O-])CC2CCC[N@H+]2CC)=N1	REAL300004715397	1	52	0.0	-57.39	390.21	9.79	-47.60
CCC(C)N1N=CC=C1C(=O)N(CCC(=O)[O-])CC1CCC[N@@H+]1CC	REAL300004715398	0	55	0.0	-48.15	398.37	10.48	-37.67
CCC(C)N1N=CC=C1C(=O)N(CCC(=O)[O-])CC1CCC[N@H+]1CC	REAL300004715398	1	55	0.0	-48.25	395.77	10.28	-37.97
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CN=CC2=CC=C(F)C=C21	REAL300004715399	0	51	0.0	-53.62	388.69	10.94	-42.68
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CN=CC2=CC=C(F)C=C21	REAL300004715399	1	51	0.0	-52.16	389.03	11.17	-40.99
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)[C@H](C)CC(F)(F)F	REAL300004715400	0	48	0.0	-49.52	364.31	9.60	-39.92
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)[C@H](C)CC(F)(F)F	REAL300004715400	1	48	0.0	-49.13	359.78	10.22	-38.91
CCN1C=CC=C1C(=O)N(CCC(=O)[O-])CC1CCC[N@@H+]1CC	REAL300004715401	0	50	0.0	-55.98	364.60	9.73	-46.25
CCN1C=CC=C1C(=O)N(CCC(=O)[O-])CC1CCC[N@H+]1CC	REAL300004715401	1	50	0.0	-57.03	361.55	9.66	-47.37
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=C(O)C(C)=C1C	REAL300004715402	0	53	0.0	-52.48	388.21	8.89	-43.59
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=C(O)C(C)=C1C	REAL300004715402	1	53	0.0	-50.99	391.79	9.06	-41.93
CCC(=O)N1CSC[C@H]1C(=O)N(CCC(=O)[O-])CC1CCC[N@H+]1CC	REAL300004715403	0	54	0.0	-85.07	401.15	8.96	-76.11
CCC(=O)N1CSC[C@H]1C(=O)N(CCC(=O)[O-])CC1CCC[N@@H+]1CC	REAL300004715403	1	54	0.0	-60.20	405.92	9.71	-50.49
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)[C@@H]1C[C@@H]2[C@H](C1)C2(F)F	REAL300004715404	0	50	0.0	-53.83	371.39	10.09	-43.74
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)[C@@H]1C[C@@H]2[C@H](C1)C2(F)F	REAL300004715404	1	50	0.0	-50.94	373.65	10.44	-40.50
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=CC(OC(C)C)=C1Cl	REAL300004715405	0	56	0.0	-50.86	416.13	10.54	-40.32
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=CC(OC(C)C)=C1Cl	REAL300004715405	1	56	0.0	-51.53	430.16	12.18	-39.35
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC2=C(CCCC2)O1	REAL300004715406	0	53	0.0	-55.90	390.79	10.66	-45.24
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC2=C(CCCC2)O1	REAL300004715406	1	53	0.0	-48.65	390.63	11.83	-36.82
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=C(C2=CNN=C2)C=C1	REAL300004715407	0	53	0.0	-53.83	409.57	10.18	-43.65
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=C(C2=CNN=C2)C=C1	REAL300004715407	1	53	0.0	-54.03	396.51	9.33	-44.70
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C(O)C1=CC=C(F)C=C1C	REAL300004715408	0	53	0.0	-49.11	390.12	8.49	-40.62
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C(O)C1=CC=C(F)C=C1C	REAL300004715408	1	53	0.0	-70.57	395.59	7.86	-62.71
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC(COC)=NO1	REAL300004715409	0	49	0.0	-58.35	383.67	7.21	-51.14
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC(COC)=NO1	REAL300004715409	1	49	0.0	-49.24	369.56	7.20	-42.04
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C(F)(F)C1=CC=CN=C1	REAL300004715410	0	48	0.0	-49.27	374.74	9.34	-39.93
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C(F)(F)C1=CC=CN=C1	REAL300004715410	1	48	0.0	-58.40	370.49	8.76	-49.64
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1CC2(C1)CCOC2	REAL300004715411	0	54	0.0	-52.78	391.36	8.70	-44.08
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1CC2(C1)CCOC2	REAL300004715411	1	54	0.0	-53.67	392.09	8.73	-44.94
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC1(COC)CCOCC1	REAL300004715412	0	60	0.0	-53.86	419.33	9.12	-44.74
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC1(COC)CCOCC1	REAL300004715412	1	60	0.0	-54.15	420.13	7.93	-46.22
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=C2CCCC2=N1	REAL300004715413	0	52	0.0	-49.40	383.32	11.80	-37.60
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=C2CCCC2=N1	REAL300004715413	1	52	0.0	-48.04	378.12	11.33	-36.71
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=C(OC2=CC=CC=N2)C=C1	REAL300004715414	0	56	0.0	-52.79	439.50	10.56	-42.23
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=C(OC2=CC=CC=N2)C=C1	REAL300004715414	1	56	0.0	-60.31	434.75	10.10	-50.21
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=COC2=C1CCCC2	REAL300004715415	0	53	0.0	-53.55	390.94	10.57	-42.98
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=COC2=C1CCCC2	REAL300004715415	1	53	0.0	-53.99	383.05	10.17	-43.82
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC(C(C)(C)C)=NO1	REAL300004715416	0	54	0.0	-60.00	411.38	9.97	-50.03
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC(C(C)(C)C)=NO1	REAL300004715416	1	54	0.0	-61.48	402.28	9.67	-51.81
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1CC(CC)(CC)C1	REAL300004715417	0	58	0.0	-43.17	397.79	11.22	-31.95
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1CC(CC)(CC)C1	REAL300004715417	1	58	0.0	-45.96	408.73	12.12	-33.84
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CN1N=CN=N1	REAL300004715418	0	44	0.0	-46.12	333.91	7.03	-39.09
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CN1N=CN=N1	REAL300004715418	1	44	0.0	-49.82	340.31	7.92	-41.90
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC2=C(C=C1Cl)OCO2	REAL300004715419	0	49	0.0	-54.61	386.20	8.88	-45.73
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC2=C(C=C1Cl)OCO2	REAL300004715419	1	49	0.0	-49.65	371.98	9.55	-40.10
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=C(C(C)C)N2CCCCC2=N1	REAL300004715420	0	62	0.0	-62.16	450.15	12.15	-50.01
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=C(C(C)C)N2CCCCC2=N1	REAL300004715420	1	62	0.0	-50.07	432.39	12.71	-37.36
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC(C)=NC2=NC=NN21	REAL300004715421	0	50	0.0	-64.14	385.02	11.60	-52.54
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC(C)=NC2=NC=NN21	REAL300004715421	1	50	0.0	-53.30	378.67	11.76	-41.54
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)[C@@H]1C[C@@H]2[C@H](C1)C2(C)C	REAL300004715422	0	56	0.0	-51.48	394.89	10.94	-40.54
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)[C@@H]1C[C@@H]2[C@H](C1)C2(C)C	REAL300004715422	1	56	0.0	-46.56	389.66	11.86	-34.70
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)[C@@H]1C[C@H]1C1=CC=CC=N1	REAL300004715423	0	52	0.0	-54.35	394.71	10.07	-44.28
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)[C@@H]1C[C@H]1C1=CC=CC=N1	REAL300004715423	1	52	0.0	-52.68	395.84	11.22	-41.46
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CN=C(C2CCC2)C=C1C	REAL300004715424	0	58	0.0	-56.36	435.60	11.28	-45.08
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CN=C(C2CCC2)C=C1C	REAL300004715424	1	58	0.0	-56.87	427.77	10.88	-45.99
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1COC2=CC=CC(OC)=C2C1	REAL300004715425	0	58	0.0	-51.79	430.02	10.21	-41.58
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1COC2=CC=CC(OC)=C2C1	REAL300004715425	1	58	0.0	-52.86	413.10	10.38	-42.48
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CCC=C(C)C	REAL300004715426	0	52	0.0	-45.70	387.00	10.96	-34.74
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CCC=C(C)C	REAL300004715426	1	52	0.0	-46.10	383.19	11.57	-34.53
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC2=C(C)C(F)=CC=C2N1	REAL300004715427	0	53	0.0	-52.56	397.73	11.14	-41.42
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC2=C(C)C(F)=CC=C2N1	REAL300004715427	1	53	0.0	-46.89	397.95	12.23	-34.66
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CN=CC=C1OC	REAL300004715428	0	49	0.0	-57.88	363.75	7.83	-50.05
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CN=CC=C1OC	REAL300004715428	1	49	0.0	-52.53	368.36	8.27	-44.26
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=NN2CCNC(=O)C2=C1	REAL300004715429	0	51	0.0	-57.09	394.70	6.03	-51.06
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=NN2CCNC(=O)C2=C1	REAL300004715429	1	51	0.0	-47.91	380.58	6.03	-41.88
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC2=NC=CN=C2C=C1C	REAL300004715430	0	53	0.0	-60.27	403.12	8.75	-51.52
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC2=NC=CN=C2C=C1C	REAL300004715430	1	53	0.0	-53.69	401.12	9.68	-44.01
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC2=C(C)C(Cl)=CC=C2N1	REAL300004715431	0	53	0.0	-52.55	406.43	11.55	-41.00
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC2=C(C)C(Cl)=CC=C2N1	REAL300004715431	1	53	0.0	-46.77	406.64	12.64	-34.13
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CCC1=NC(C)=C(C)O1	REAL300004715432	0	54	0.0	-51.29	414.32	8.27	-43.02
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CCC1=NC(C)=C(C)O1	REAL300004715432	1	54	0.0	-50.67	409.97	8.74	-41.93
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=NN(CCOCCOC)C=C1	REAL300004715433	0	60	0.0	-58.34	457.86	8.33	-50.01
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=NN(CCOCCOC)C=C1	REAL300004715433	1	60	0.0	-48.16	451.95	8.57	-39.59
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=NN1CCOCCOC	REAL300004715434	0	60	0.0	-54.24	456.34	7.71	-46.53
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=NN1CCOCCOC	REAL300004715434	1	60	0.0	-48.83	449.17	8.46	-40.37
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=C(C2=CSC=C2)N=C1	REAL300004715435	0	52	0.0	-60.09	402.65	10.08	-50.01
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=C(C2=CSC=C2)N=C1	REAL300004715435	1	52	0.0	-59.56	402.01	10.06	-49.50
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C[C@@H]1CCC[C@H](C2CC2)O1	REAL300004715436	0	60	0.0	-47.34	438.17	12.52	-34.82
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C[C@@H]1CCC[C@H](C2CC2)O1	REAL300004715436	1	60	0.0	-44.32	436.32	13.09	-31.23
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C(C)C(C)C1=CC=CC=C1Cl	REAL300004715437	0	58	0.0	-76.17	431.74	12.17	-64.00
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C(C)C(C)C1=CC=CC=C1Cl	REAL300004715437	1	58	0.0	-49.67	434.01	13.52	-36.15
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=C(CC2CCC2)C=C1	REAL300004715438	0	59	0.0	-48.45	443.64	13.74	-34.71
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=C(CC2CCC2)C=C1	REAL300004715438	1	59	0.0	-49.80	429.32	14.04	-35.76
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C=CC1=CC2=CC=CN=C2C=C1	REAL300004715439	0	55	0.0	-59.34	420.98	11.51	-47.83
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C=CC1=CC2=CC=CN=C2C=C1	REAL300004715439	1	55	0.0	-58.30	422.71	11.74	-46.56
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1CC(C)(C)OC(C)(C)C1	REAL300004715440	0	62	0.0	-47.44	427.31	11.24	-36.20
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1CC(C)(C)OC(C)(C)C1	REAL300004715440	1	62	0.0	-52.04	428.49	10.04	-42.00
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CCCCC1=CC=CC(O)=C1	REAL300004715441	0	59	0.0	-48.65	448.96	10.83	-37.82
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CCCCC1=CC=CC(O)=C1	REAL300004715441	1	59	0.0	-50.71	445.42	11.32	-39.39
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC1=CN=C(C)S1	REAL300004715442	0	48	0.0	-47.51	380.25	9.28	-38.23
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC1=CN=C(C)S1	REAL300004715442	1	48	0.0	-49.81	375.26	9.72	-40.09
CCC1=NC=C(Cl)C(C(=O)N(CCC(=O)[O-])CC2CCC[N@H+]2CC)=N1	REAL300004715443	0	50	0.0	-52.83	395.07	10.30	-42.53
CCC1=NC=C(Cl)C(C(=O)N(CCC(=O)[O-])CC2CCC[N@@H+]2CC)=N1	REAL300004715443	1	50	0.0	-43.06	382.58	10.33	-32.73
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC2=C(C=C(C)S2)N1	REAL300004715444	0	50	0.0	-53.49	383.69	10.36	-43.13
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC2=C(C=C(C)S2)N1	REAL300004715444	1	50	0.0	-53.47	384.54	10.23	-43.24
CCCC(CC)CC(=O)N(CCC(=O)[O-])CC1CCC[N@@H+]1CC	REAL300004715445	0	57	0.0	-45.85	407.82	12.13	-33.72
CCCC(CC)CC(=O)N(CCC(=O)[O-])CC1CCC[N@H+]1CC	REAL300004715445	1	57	0.0	-45.10	405.46	11.39	-33.71
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=COC2=C1CSC2	REAL300004715446	0	48	0.0	-52.58	371.70	10.30	-42.28
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=COC2=C1CSC2	REAL300004715446	1	48	0.0	-52.27	367.35	9.11	-43.16
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=COC2=CC=C(C)C=C12	REAL300004715447	0	52	0.0	-53.77	393.54	11.72	-42.05
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=COC2=CC=C(C)C=C12	REAL300004715447	1	52	0.0	-60.83	375.73	10.99	-49.84
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=C2SCCCC2=C1	REAL300004715448	0	54	0.0	-56.51	398.38	11.49	-45.02
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=C2SCCCC2=C1	REAL300004715448	1	54	0.0	-56.91	412.11	11.90	-45.01
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=C2SCCCCC2=C1	REAL300004715449	0	57	0.0	-54.02	419.22	12.16	-41.86
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=C2SCCCCC2=C1	REAL300004715449	1	57	0.0	-51.60	417.82	13.33	-38.27
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=C(F)C(CC=C(C)C)=C1	REAL300004715450	0	59	0.0	-56.68	444.31	13.07	-43.61
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=C(F)C(CC=C(C)C)=C1	REAL300004715450	1	59	0.0	-50.38	443.15	14.00	-36.38
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC2=C(C=C(Cl)S2)N1	REAL300004715451	0	47	0.0	-52.06	378.86	10.17	-41.89
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC2=C(C=C(Cl)S2)N1	REAL300004715451	1	47	0.0	-52.08	379.70	10.04	-42.04
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=NC(C2=CC=CN=C2)=N1	REAL300004715452	0	53	0.0	-52.23	399.63	10.82	-41.41
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=NC(C2=CC=CN=C2)=N1	REAL300004715452	1	53	0.0	-61.10	399.49	9.80	-51.30
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC1=CC2=CC=CC=C2N=C1	REAL300004715453	0	54	0.0	-52.78	414.55	11.51	-41.27
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC1=CC2=CC=CC=C2N=C1	REAL300004715453	1	54	0.0	-55.70	406.10	10.79	-44.91
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=COC2=CC(C)=CC=C12	REAL300004715454	0	52	0.0	-54.36	395.82	10.91	-43.45
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=COC2=CC(C)=CC=C12	REAL300004715454	1	52	0.0	-44.64	381.40	10.84	-33.80
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CN1N=NC(C(C)(C)C)=N1	REAL300004715455	0	56	0.0	-56.09	417.17	7.73	-48.36
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CN1N=NC(C(C)(C)C)=N1	REAL300004715455	1	56	0.0	-51.31	424.09	9.39	-41.92
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=NN(C2CC2(F)F)C=C1	REAL300004715456	0	50	0.0	-63.92	390.24	9.90	-54.02
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=NN(C2CC2(F)F)C=C1	REAL300004715456	1	50	0.0	-57.28	391.25	10.97	-46.31
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC(=O)NC(C2=CC=CC=C2)=C1	REAL300004715457	0	56	0.0	-61.48	426.95	10.16	-51.32
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC(=O)NC(C2=CC=CC=C2)=C1	REAL300004715457	1	56	0.0	-52.74	414.38	9.66	-43.08
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=C(COC)C=CO1	REAL300004715458	0	50	0.0	-55.66	377.30	7.88	-47.78
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=C(COC)C=CO1	REAL300004715458	1	50	0.0	-49.41	378.13	9.00	-40.41
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=COC2=CC(F)=CC(F)=C12	REAL300004715459	0	49	0.0	-50.92	384.27	10.37	-40.55
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=COC2=CC(F)=CC(F)=C12	REAL300004715459	1	49	0.0	-60.83	388.68	11.33	-49.50
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CN(CCCF)N=N1	REAL300004715460	0	51	0.0	-59.52	392.11	9.28	-50.24
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CN(CCCF)N=N1	REAL300004715460	1	51	0.0	-58.58	386.42	8.74	-49.84
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC2=C(S1)N(C)N=C2	REAL300004715461	0	49	0.0	-55.13	378.98	8.25	-46.88
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC2=C(S1)N(C)N=C2	REAL300004715461	1	49	0.0	-48.89	380.11	9.38	-39.51
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CN=C(C2CCOCC2)N=C1	REAL300004715462	0	58	0.0	-52.61	438.20	8.87	-43.74
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CN=C(C2CCOCC2)N=C1	REAL300004715462	1	58	0.0	-54.26	424.00	9.16	-45.10
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1CC2C=CCC(C2)C1	REAL300004715463	0	57	0.0	-53.73	395.25	11.15	-42.58
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1CC2C=CCC(C2)C1	REAL300004715463	1	57	0.0	-53.25	398.02	11.32	-41.93
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CN=CC(OC)=C1	REAL300004715464	0	49	0.0	-56.88	364.76	6.80	-50.08
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CN=CC(OC)=C1	REAL300004715464	1	49	0.0	-57.11	365.07	6.95	-50.16
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)[C@@H]1[C@@H](C)C1(F)F	REAL300004715467	0	46	0.0	-50.48	360.24	9.95	-40.53
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)[C@@H]1[C@@H](C)C1(F)F	REAL300004715467	1	46	0.0	-43.77	342.18	9.39	-34.38
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C(C)C1=CC=C(OC)C(F)=C1	REAL300004715468	0	56	0.0	-54.99	416.23	10.28	-44.71
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C(C)C1=CC=C(OC)C(F)=C1	REAL300004715468	1	56	0.0	-53.64	419.47	10.28	-43.36
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C(OC)C1CC(F)(F)C1	REAL300004715469	0	53	0.0	-79.22	394.71	9.55	-69.67
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C(OC)C1CC(F)(F)C1	REAL300004715469	1	53	0.0	-79.54	393.96	8.34	-71.20
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)COC1CCCOC1	REAL300004715470	0	54	0.0	-44.16	391.13	8.47	-35.69
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)COC1CCCOC1	REAL300004715470	1	54	0.0	-54.02	392.50	7.99	-46.03
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)COCC1=NC(C2CC2)=NO1	REAL300004715471	0	55	0.0	-52.16	430.80	8.69	-43.47
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)COCC1=NC(C2CC2)=NO1	REAL300004715471	1	55	0.0	-56.41	427.35	8.03	-48.38
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC1=CC=C2C(=C1)CCN2C	REAL300004715472	0	58	0.0	-48.68	434.12	11.00	-37.68
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC1=CC=C2C(=C1)CCN2C	REAL300004715472	1	58	0.0	-53.91	423.88	10.23	-43.68
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1CC(C)(C(C)(C)C)C1	REAL300004715473	0	61	0.0	-46.46	415.45	11.61	-34.85
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1CC(C)(C(C)(C)C)C1	REAL300004715473	1	61	0.0	-46.92	413.56	12.23	-34.69
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CCC1=NN(C)C(C)=C1	REAL300004715474	0	55	0.0	-52.44	417.92	10.17	-42.27
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CCC1=NN(C)C(C)=C1	REAL300004715474	1	55	0.0	-53.49	414.58	10.80	-42.69
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC(C2=CC=CN=C2)=NO1	REAL300004715475	0	51	0.0	-60.23	392.12	8.91	-51.32
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC(C2=CC=CN=C2)=NO1	REAL300004715475	1	51	0.0	-62.33	394.66	9.01	-53.32
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C(O)C1CCCCCC1	REAL300004715476	0	59	0.0	-73.38	398.25	8.48	-64.90
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C(O)C1CCCCCC1	REAL300004715476	1	59	0.0	-52.58	406.88	8.23	-44.35
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C(O)C1=CC(F)=CC(F)=C1	REAL300004715477	0	50	0.0	-54.13	388.27	8.39	-45.74
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C(O)C1=CC(F)=CC(F)=C1	REAL300004715477	1	50	0.0	-53.52	385.40	8.31	-45.21
CCC(CC(=O)N(CCC(=O)[O-])CC1CCC[N@@H+]1CC)C1CC1	REAL300004715478	0	55	0.0	-46.14	395.68	12.22	-33.92
CCC(CC(=O)N(CCC(=O)[O-])CC1CCC[N@H+]1CC)C1CC1	REAL300004715478	1	55	0.0	-49.25	400.39	11.30	-37.95
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC(C1=CC=CC=C1)C(F)F	REAL300004715479	0	55	0.0	-47.09	418.58	12.51	-34.58
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC(C1=CC=CC=C1)C(F)F	REAL300004715479	1	55	0.0	-54.44	413.63	11.87	-42.57
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=C2CCOCC2=C1	REAL300004715480	0	54	0.0	-54.05	386.96	9.34	-44.71
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=C2CCOCC2=C1	REAL300004715480	1	54	0.0	-48.75	393.45	10.70	-38.05
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C(C)=CC1CC1	REAL300004715481	0	50	0.0	-50.09	356.07	9.85	-40.24
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C(C)=CC1CC1	REAL300004715481	1	50	0.0	-47.08	358.70	10.80	-36.28
CCOCC1=NC(C(=O)N(CCC(=O)[O-])CC2CCC[N@@H+]2CC)=CS1	REAL300004715482	0	52	0.0	-59.35	406.36	8.51	-50.84
CCOCC1=NC(C(=O)N(CCC(=O)[O-])CC2CCC[N@H+]2CC)=CS1	REAL300004715482	1	52	0.0	-48.92	406.09	9.34	-39.58
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=C(C)N(C2CCOC2)N=N1	REAL300004715483	0	56	0.0	-65.28	423.09	7.77	-57.51
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=C(C)N(C2CCOC2)N=N1	REAL300004715483	1	56	0.0	-56.99	416.04	8.52	-48.47
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CCC1=NN=C(C)N1C	REAL300004715484	0	54	0.0	-53.48	410.32	10.94	-42.54
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CCC1=NN=C(C)N1C	REAL300004715484	1	54	0.0	-53.68	406.75	11.44	-42.24
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1CCC2=NN=NN2C1	REAL300004715485	0	51	0.0	-61.49	379.54	8.08	-53.41
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1CCC2=NN=NN2C1	REAL300004715485	1	51	0.0	-62.01	370.97	8.42	-53.59
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC2=C(C)C=C(Cl)C=C2N1	REAL300004715486	0	53	0.0	-54.53	409.21	11.62	-42.91
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC2=C(C)C=C(Cl)C=C2N1	REAL300004715486	1	53	0.0	-54.77	410.02	11.50	-43.27
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CCC1=NC(C)=C(C)N1	REAL300004715487	0	55	0.0	-57.33	421.10	9.53	-47.80
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CCC1=NC(C)=C(C)N1	REAL300004715487	1	55	0.0	-55.71	412.43	10.40	-45.31
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CN1N=NN=C1C1CC1	REAL300004715488	0	51	0.0	-57.35	394.02	9.07	-48.28
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CN1N=NN=C1C1CC1	REAL300004715488	1	51	0.0	-49.84	391.76	9.65	-40.19
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=C(C(N)=O)C(Cl)=C1	REAL300004715489	0	50	0.0	-68.29	391.01	6.93	-61.36
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=C(C(N)=O)C(Cl)=C1	REAL300004715489	1	50	0.0	-49.98	392.10	7.91	-42.07
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C=CC1=NC2=CC=CC=C2N=C1	REAL300004715490	0	54	0.0	-60.56	420.03	9.76	-50.80
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C=CC1=NC2=CC=CC=C2N=C1	REAL300004715490	1	54	0.0	-53.95	419.71	11.06	-42.89
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C(=O)C1=CC=C(C)C=C1	REAL300004715491	0	51	0.0	-60.61	390.47	10.89	-49.72
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C(=O)C1=CC=C(C)C=C1	REAL300004715491	1	51	0.0	-49.63	394.48	11.36	-38.27
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C(=O)C1=CC=C(Cl)C=C1	REAL300004715492	0	48	0.0	-62.84	389.14	10.11	-52.73
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C(=O)C1=CC=C(Cl)C=C1	REAL300004715492	1	48	0.0	-48.68	389.80	11.19	-37.49
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C=CC1=CC=NC=N1	REAL300004715493	0	48	0.0	-58.92	372.21	9.44	-49.48
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C=CC1=CC=NC=N1	REAL300004715493	1	48	0.0	-57.99	373.94	9.66	-48.33
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=COC(C(C)C)=N1	REAL300004715494	0	51	0.0	-57.18	385.99	7.85	-49.33
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=COC(C(C)C)=N1	REAL300004715494	1	51	0.0	-47.37	378.96	8.36	-39.01
CCC(C(=O)N(CCC(=O)[O-])CC1CCC[N@@H+]1CC)C1CCOCC1	REAL300004715495	0	59	0.0	-54.11	411.13	9.21	-44.90
CCC(C(=O)N(CCC(=O)[O-])CC1CCC[N@H+]1CC)C1CCOCC1	REAL300004715495	1	59	0.0	-58.93	410.09	9.83	-49.10
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=COC2=C(F)C=C(F)C=C12	REAL300004715496	0	49	0.0	-53.04	378.05	9.87	-43.17
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=COC2=C(F)C=C(F)C=C12	REAL300004715496	1	49	0.0	-59.70	367.13	10.45	-49.25
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CSC(CC(F)(F)F)=N1	REAL300004715497	0	48	0.0	-46.98	391.07	10.48	-36.50
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CSC(CC(F)(F)F)=N1	REAL300004715497	1	48	0.0	-57.07	391.14	9.62	-47.45
CCC1=CC=CC2=CC=C(C(=O)N(CCC(=O)[O-])CC3CCC[N@H+]3CC)N=C21	REAL300004715498	0	57	0.0	-53.08	411.38	12.45	-40.63
CCC1=CC=CC2=CC=C(C(=O)N(CCC(=O)[O-])CC3CCC[N@@H+]3CC)N=C21	REAL300004715498	1	57	0.0	-53.72	403.53	12.02	-41.70
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C(F)CC1CCCC1	REAL300004715499	0	55	0.0	-53.30	393.07	10.59	-42.71
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C(F)CC1CCCC1	REAL300004715499	1	55	0.0	-51.71	400.88	10.94	-40.77
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1CC(C)(C)C1C(F)(F)F	REAL300004715500	0	55	0.0	-42.25	363.10	10.18	-32.07
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1CC(C)(C)C1C(F)(F)F	REAL300004715500	1	55	0.0	-67.60	381.24	11.72	-55.88
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1CC2(C1)CCCO2	REAL300004715501	0	54	0.0	-50.49	393.65	9.58	-40.91
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1CC2(C1)CCCO2	REAL300004715501	1	54	0.0	-51.78	390.19	9.07	-42.71
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C[C@H](C)C1=CC=C2OCOC2=C1	REAL300004715502	0	58	0.0	-49.38	434.41	11.20	-38.18
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C[C@H](C)C1=CC=C2OCOC2=C1	REAL300004715502	1	58	0.0	-51.93	428.63	11.63	-40.30
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC1CCCC2(CCC2)O1	REAL300004715503	0	60	0.0	-43.96	423.25	11.61	-32.35
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC1CCCC2(CCC2)O1	REAL300004715503	1	60	0.0	-48.28	428.84	12.49	-35.79
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1C[C@H]2CC(OC)[C@H]2C1	REAL300004715504	0	57	0.0	-46.30	409.97	10.24	-36.06
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1C[C@H]2CC(OC)[C@H]2C1	REAL300004715504	1	57	0.0	-76.64	407.21	9.26	-67.38
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)[C@H]1CCC2=CC=CC=C21	REAL300004715505	0	53	0.0	-51.19	389.51	12.39	-38.80
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)[C@H]1CCC2=CC=CC=C21	REAL300004715505	1	53	0.0	-46.61	393.59	11.95	-34.66
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC12CCC(CC1)C2(C)C	REAL300004715506	0	62	0.0	-51.49	423.87	11.84	-39.65
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC12CCC(CC1)C2(C)C	REAL300004715506	1	62	0.0	-51.38	424.05	11.83	-39.55
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CN1C=C(C2CCOC2)C=N1	REAL300004715507	0	57	0.0	-51.70	430.64	9.34	-42.36
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CN1C=C(C2CCOC2)C=N1	REAL300004715507	1	57	0.0	-46.99	425.95	9.86	-37.13
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=C2C=CN=C2NC=C1	REAL300004715508	0	49	0.0	-55.08	364.65	8.84	-46.24
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=C2C=CN=C2NC=C1	REAL300004715508	1	49	0.0	-53.61	364.64	8.75	-44.86
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=C2C=CNC2=NC=C1	REAL300004715508	1	49	0.0	-57.02	366.05	8.70	-48.32
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=C2C=CNC2=NC=C1	REAL300004715508	1	49	0.0	-53.73	372.03	9.93	-43.80
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=C2C=C(C)OC2=CC=C1	REAL300004715509	0	52	0.0	-53.07	394.84	10.88	-42.19
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=C2C=C(C)OC2=CC=C1	REAL300004715509	1	52	0.0	-52.67	392.93	11.86	-40.81
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1CCC2(CCC2)CC1	REAL300004715510	0	59	0.0	-46.08	412.69	12.05	-34.03
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1CCC2(CCC2)CC1	REAL300004715510	1	59	0.0	-47.20	409.23	12.51	-34.69
CCC1=CC2=C(OCC2)C(C(=O)N(CCC(=O)[O-])CC2CCC[N@H+]2CC)=C1	REAL300004715511	0	57	0.0	-53.36	417.38	10.73	-42.63
CCC1=CC2=C(OCC2)C(C(=O)N(CCC(=O)[O-])CC2CCC[N@@H+]2CC)=C1	REAL300004715511	1	57	0.0	-50.85	422.42	12.01	-38.84
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=C2C=CSC2=CC=C1	REAL300004715512	0	49	0.0	-51.45	380.51	11.05	-40.40
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=C2C=CSC2=CC=C1	REAL300004715512	1	49	0.0	-56.29	383.90	11.06	-45.23
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC(C(F)(F)F)=CS1	REAL300004715513	0	46	0.0	-49.39	377.11	9.52	-39.87
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC(C(F)(F)F)=CS1	REAL300004715513	1	46	0.0	-44.60	370.39	10.37	-34.23
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=CC(OCC2CC2)=C1	REAL300004715514	0	57	0.0	-54.38	426.61	11.35	-43.03
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=CC(OCC2CC2)=C1	REAL300004715514	1	57	0.0	-47.26	421.28	12.32	-34.94
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=C(SC)C=C1Cl	REAL300004715515	0	50	0.0	-49.24	389.19	10.61	-38.63
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=C(SC)C=C1Cl	REAL300004715515	1	50	0.0	-51.88	393.71	10.82	-41.06
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=CC(C(C)(F)F)=C1	REAL300004715516	0	52	0.0	-54.22	396.94	11.11	-43.11
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=CC(C(C)(F)F)=C1	REAL300004715516	1	52	0.0	-51.35	392.69	10.87	-40.48
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=C2C=CSC2=C1	REAL300004715517	0	49	0.0	-55.11	380.59	10.95	-44.16
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=C2C=CSC2=C1	REAL300004715517	1	49	0.0	-52.11	376.31	10.72	-41.39
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1CCC2=NC(C)=NC=C2C1	REAL300004715518	0	57	0.0	-52.55	421.46	10.64	-41.91
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1CCC2=NC(C)=NC=C2C1	REAL300004715518	1	57	0.0	-57.84	419.20	10.02	-47.82
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC1=C(C)OC=C1C(F)(F)F	REAL300004715519	0	52	0.0	-52.16	413.16	10.90	-41.26
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC1=C(C)OC=C1C(F)(F)F	REAL300004715519	1	52	0.0	-69.24	404.96	11.42	-57.82
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC(C)=NC(OC)=C1	REAL300004715520	0	52	0.0	-62.45	387.49	6.94	-55.51
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC(C)=NC(OC)=C1	REAL300004715520	1	52	0.0	-58.05	388.56	6.72	-51.33
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=C(CN2C=C(C)C=N2)C=C1	REAL300004715521	0	59	0.0	-51.08	458.25	12.55	-38.53
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=C(CN2C=C(C)C=N2)C=C1	REAL300004715521	1	59	0.0	-54.79	445.20	11.70	-43.09
CCC1=NC=C2CC(C(=O)N(CCC(=O)[O-])CC3CCC[N@H+]3CC)CCC2=N1	REAL300004715522	0	60	0.0	-52.51	442.94	11.24	-41.27
CCC1=NC=C2CC(C(=O)N(CCC(=O)[O-])CC3CCC[N@@H+]3CC)CCC2=N1	REAL300004715522	1	60	0.0	-56.18	433.31	10.41	-45.77
CCSC(C)C(=O)N(CCC(=O)[O-])CC1CCC[N@@H+]1CC	REAL300004715523	0	49	0.0	-52.87	370.83	9.38	-43.49
CCSC(C)C(=O)N(CCC(=O)[O-])CC1CCC[N@H+]1CC	REAL300004715523	1	49	0.0	-49.42	369.18	10.21	-39.21
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC1COCCO1	REAL300004715524	0	51	0.0	-54.08	367.32	7.15	-46.93
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC1COCCO1	REAL300004715524	1	51	0.0	-53.02	376.45	7.42	-45.60
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC(C)(C)CCOC	REAL300004715525	0	58	0.0	-46.80	414.44	9.62	-37.18
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC(C)(C)CCOC	REAL300004715525	1	58	0.0	-48.39	403.16	10.00	-38.39
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC(C)(C)C(C)(F)F	REAL300004715526	0	54	0.0	-48.44	390.29	10.63	-37.81
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC(C)(C)C(C)(F)F	REAL300004715526	1	54	0.0	-50.66	379.01	11.00	-39.66
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1CC(C)(CC)C1	REAL300004715527	0	55	0.0	-45.63	396.30	11.13	-34.50
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1CC(C)(CC)C1	REAL300004715527	1	55	0.0	-51.23	392.77	10.50	-40.73
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CCC=CBr	REAL300004715528	0	46	0.0	-43.70	359.37	9.96	-33.74
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CCC=CBr	REAL300004715528	1	46	0.0	-47.09	365.77	10.86	-36.23
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC(C)C(F)F	REAL300004715529	0	48	0.0	-45.55	363.16	9.91	-35.64
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC(C)C(F)F	REAL300004715529	1	48	0.0	-46.81	360.21	10.28	-36.53
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1C2CC1(C1=NN(C)C=C1)CC2	REAL300004715530	0	60	0.0	-55.87	426.02	11.65	-44.22
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1C2CC1(C1=NN(C)C=C1)CC2	REAL300004715530	1	60	0.0	-47.89	431.44	12.21	-35.68
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC(C)=NC=C1C	REAL300004715531	0	51	0.0	-57.07	380.88	8.99	-48.08
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC(C)=NC=C1C	REAL300004715531	1	51	0.0	-51.24	377.71	10.08	-41.16
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C(C)C1=CC(C)=CC(F)=C1	REAL300004715532	0	55	0.0	-72.49	404.37	12.43	-60.06
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C(C)C1=CC(C)=CC(F)=C1	REAL300004715532	1	55	0.0	-51.75	411.58	11.63	-40.12
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1CCCC2=CC=NN21	REAL300004715533	0	53	0.0	-57.20	379.14	9.00	-48.20
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1CCCC2=CC=NN21	REAL300004715533	1	53	0.0	-59.97	385.51	10.58	-49.39
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=CC(C2CC2(F)F)=C1	REAL300004715534	0	53	0.0	-57.33	404.82	11.84	-45.49
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=CC(C2CC2(F)F)=C1	REAL300004715534	1	53	0.0	-51.35	399.74	12.74	-38.61
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CN=C2CCCC2=C1	REAL300004715535	0	52	0.0	-59.92	379.76	9.45	-50.47
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CN=C2CCCC2=C1	REAL300004715535	1	52	0.0	-54.14	381.05	9.54	-44.60
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)COC1=CC=CC=C1C(F)F	REAL300004715536	0	53	0.0	-48.44	412.24	12.07	-36.37
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)COC1=CC=CC=C1C(F)F	REAL300004715536	1	53	0.0	-57.74	406.45	11.25	-46.49
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC1OCCC1(C)C	REAL300004715537	0	56	0.0	-53.45	401.29	9.51	-43.94
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC1OCCC1(C)C	REAL300004715537	1	56	0.0	-52.37	393.88	9.17	-43.20
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CN=C(C2CC2)N=C1C	REAL300004715538	0	54	0.0	-60.48	401.78	9.46	-51.02
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CN=C(C2CC2)N=C1C	REAL300004715538	1	54	0.0	-58.74	406.40	9.64	-49.10
CCC1=NC=C(C(=O)N(CCC(=O)[O-])CC2CCC[N@H+]2CC)C(C)=N1	REAL300004715539	0	53	0.0	-60.19	392.75	8.38	-51.81
CCC1=NC=C(C(=O)N(CCC(=O)[O-])CC2CCC[N@@H+]2CC)C(C)=N1	REAL300004715539	1	53	0.0	-58.18	397.36	8.55	-49.63
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CCCC1CCC1	REAL300004715540	0	55	0.0	-42.10	394.75	11.55	-30.55
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CCCC1CCC1	REAL300004715540	1	55	0.0	-45.82	401.14	12.45	-33.37
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1CC2CC1C1C2C1(F)F	REAL300004715541	0	54	0.0	-50.12	389.19	11.36	-38.76
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1CC2CC1C1C2C1(F)F	REAL300004715541	1	54	0.0	-50.89	388.52	12.15	-38.74
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1C2CC1(C1=CN=CS1)CC2	REAL300004715542	0	56	0.0	-49.88	408.45	10.77	-39.11
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1C2CC1(C1=CN=CS1)CC2	REAL300004715542	1	56	0.0	-50.69	406.98	11.30	-39.39
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1CCC2(CC1)COCCO2	REAL300004715543	0	61	0.0	-47.10	429.46	9.62	-37.48
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1CCC2(CC1)COCCO2	REAL300004715543	1	61	0.0	-47.56	426.06	9.81	-37.75
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)[C@@H]1[C@H]2C[C@]1(C1=CC=CS1)CC2	REAL300004715544	0	57	0.0	-77.48	425.25	12.36	-65.12
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)[C@@H]1[C@H]2C[C@]1(C1=CC=CS1)CC2	REAL300004715544	1	57	0.0	-48.04	417.39	12.76	-35.28
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=NN2CCNS(=O)(=O)C2=C1	REAL300004715545	0	52	0.0	-59.86	411.31	3.79	-56.07
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=NN2CCNS(=O)(=O)C2=C1	REAL300004715545	1	52	0.0	-50.25	397.20	3.78	-46.47
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)[C@@H]1CC[C@H]2[C@@H](C1)C2(F)F	REAL300004715546	0	53	0.0	-82.51	384.05	10.46	-72.05
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)[C@@H]1CC[C@H]2[C@@H](C1)C2(F)F	REAL300004715546	1	53	0.0	-53.96	380.62	10.46	-43.50
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC(C)=NC(C)=N1	REAL300004715547	0	50	0.0	-56.31	373.29	9.48	-46.83
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC(C)=NC(C)=N1	REAL300004715547	1	50	0.0	-46.66	370.13	9.81	-36.85
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=NNC2=CC=C(F)C=C21	REAL300004715548	0	49	0.0	-49.19	376.82	9.92	-39.27
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=NNC2=CC=C(F)C=C21	REAL300004715548	1	49	0.0	-55.94	376.23	9.08	-46.86
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=C2C=C(F)C=CC2=NN1	REAL300004715548	1	49	0.0	-58.32	390.15	8.84	-49.48
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=C2C=C(F)C=CC2=NN1	REAL300004715548	1	49	0.0	-45.05	366.04	9.26	-35.79
CCC1=NN(C)C(C(=O)N(CCC(=O)[O-])CC2CCC[N@H+]2CC)=C1Cl	REAL300004715549	0	52	0.0	-60.75	415.91	9.52	-51.23
CCC1=NN(C)C(C(=O)N(CCC(=O)[O-])CC2CCC[N@@H+]2CC)=C1Cl	REAL300004715549	1	52	0.0	-51.62	396.35	9.73	-41.89
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CSC1=CC=CC(F)=C1	REAL300004715550	0	50	0.0	-49.10	398.27	11.73	-37.37
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CSC1=CC=CC(F)=C1	REAL300004715550	1	50	0.0	-55.92	389.89	11.01	-44.91
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=C(C)SN=C1	REAL300004715551	0	45	0.0	-50.78	347.50	8.86	-41.92
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=C(C)SN=C1	REAL300004715551	1	45	0.0	-56.61	342.06	7.73	-48.88
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC2=CC(C)=CC(C)=C2N1	REAL300004715552	0	56	0.0	-53.92	414.27	11.79	-42.13
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC2=CC(C)=CC(C)=C2N1	REAL300004715552	1	56	0.0	-53.94	415.14	11.67	-42.27
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC2=C(N1)SC(C)=N2	REAL300004715553	0	49	0.0	-55.74	379.36	8.28	-47.46
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC2=C(N1)SC(C)=N2	REAL300004715553	1	49	0.0	-48.73	378.84	9.51	-39.22
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=C2COC(C)(C)C2=NN1	REAL300004715554	0	54	0.0	-55.30	405.84	7.60	-47.70
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=C2COC(C)(C)C2=NN1	REAL300004715554	1	54	0.0	-58.66	406.71	6.85	-51.81
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=NNC2=C1COC2(C)C	REAL300004715554	1	54	0.0	-54.85	410.79	7.70	-47.15
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=NNC2=C1COC2(C)C	REAL300004715554	1	54	0.0	-48.52	403.58	8.43	-40.09
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C=CC1=CN=CC=N1	REAL300004715555	0	48	0.0	-57.40	373.47	7.69	-49.71
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C=CC1=CN=CC=N1	REAL300004715555	1	48	0.0	-56.78	373.80	7.99	-48.79
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC(C2CCOCC2)=NN1	REAL300004715556	0	57	0.0	-49.97	413.04	8.93	-41.04
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC(C2CCOCC2)=NN1	REAL300004715556	1	57	0.0	-57.22	413.06	8.02	-49.20
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CN(C2CCCC2)N=C1	REAL300004715557	0	56	0.0	-57.83	403.99	9.59	-48.24
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CN(C2CCCC2)N=C1	REAL300004715557	1	56	0.0	-57.56	405.33	9.69	-47.87
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=NOC2=C1CC(F)(F)CC2	REAL300004715558	0	52	0.0	-58.98	394.26	10.49	-48.49
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=NOC2=C1CC(F)(F)CC2	REAL300004715558	1	52	0.0	-60.50	395.00	10.40	-50.10
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CCN1C=CC2=CC=CN=C21	REAL300004715559	0	55	0.0	-49.95	422.49	12.34	-37.61
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CCN1C=CC2=CC=CN=C21	REAL300004715559	1	55	0.0	-50.41	419.12	12.97	-37.44
CCCC1=NC(C(=O)N(CCC(=O)[O-])CC2CCC[N@@H+]2CC)=CS1	REAL300004715560	0	51	0.0	-56.72	393.83	10.02	-46.70
CCCC1=NC(C(=O)N(CCC(=O)[O-])CC2CCC[N@H+]2CC)=CS1	REAL300004715560	1	51	0.0	-48.47	393.56	10.85	-37.62
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=C(Cl)C(C)=NN1C	REAL300004715561	0	49	0.0	-52.75	378.16	7.83	-44.92
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=C(Cl)C(C)=NN1C	REAL300004715561	1	49	0.0	-58.63	390.80	8.67	-49.96
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=C(C(C)(C)C)N1	REAL300004715562	0	56	0.0	-52.13	406.05	10.45	-41.68
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=C(C(C)(C)C)N1	REAL300004715562	1	56	0.0	-45.24	408.28	11.70	-33.54
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC2=CC=C(OC)N=C2N1	REAL300004715563	0	53	0.0	-58.69	401.87	8.35	-50.34
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC2=CC=C(OC)N=C2N1	REAL300004715563	1	53	0.0	-54.43	398.84	9.35	-45.08
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CNC(C(C)(C)C)=N1	REAL300004715564	0	55	0.0	-58.38	404.94	9.85	-48.53
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CNC(C(C)(C)C)=N1	REAL300004715564	1	55	0.0	-58.75	405.88	9.77	-48.98
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CN=C(C(C)(C)C)N1	REAL300004715564	1	55	0.0	-51.31	400.20	9.43	-41.88
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CN=C(C(C)(C)C)N1	REAL300004715564	1	55	0.0	-62.64	403.15	10.63	-52.01
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)[C@@H]1CCC2=CC=CC=C21	REAL300004715565	0	53	0.0	-72.44	377.32	10.91	-61.53
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)[C@@H]1CCC2=CC=CC=C21	REAL300004715565	1	53	0.0	-47.64	377.89	12.29	-35.35
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=C2CCOC2=C1	REAL300004715566	0	51	0.0	-53.12	375.82	9.23	-43.89
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=C2CCOC2=C1	REAL300004715566	1	51	0.0	-52.49	375.28	9.19	-43.30
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC1C[C@@H]2COC[C@H]12	REAL300004715567	0	54	0.0	-48.68	391.28	9.49	-39.19
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC1C[C@@H]2COC[C@H]12	REAL300004715567	1	54	0.0	-50.55	392.63	9.18	-41.37
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CCN1C=CC2=CC(C)=CC=C21	REAL300004715568	0	59	0.0	-57.53	438.73	12.84	-44.69
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CCN1C=CC2=CC(C)=CC=C21	REAL300004715568	1	59	0.0	-57.36	445.65	13.19	-44.17
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C=C(C)C1=CC=C(OC)C=C1	REAL300004715569	0	57	0.0	-54.42	430.85	11.25	-43.17
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C=C(C)C1=CC=C(OC)C=C1	REAL300004715569	1	57	0.0	-53.52	425.19	11.12	-42.40
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CSC1=CC=CC(Cl)=C1	REAL300004715570	0	50	0.0	-48.11	408.59	12.19	-35.92
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CSC1=CC=CC(Cl)=C1	REAL300004715570	1	50	0.0	-54.84	400.20	11.46	-43.38
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC(COC)=CN=C1OC	REAL300004715571	0	56	0.0	-58.00	426.90	6.08	-51.92
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC(COC)=CN=C1OC	REAL300004715571	1	56	0.0	-51.41	425.05	7.31	-44.10
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CN1N=NC(C2CC2)=N1	REAL300004715572	0	51	0.0	-51.18	397.10	8.66	-42.52
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CN1N=NC(C2CC2)=N1	REAL300004715572	1	51	0.0	-52.76	396.22	9.25	-43.51
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC(OC)=CC2=C1OCC2	REAL300004715573	0	55	0.0	-43.82	395.89	8.80	-35.02
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC(OC)=CC2=C1OCC2	REAL300004715573	1	55	0.0	-52.86	408.27	9.83	-43.03
CCN1C=NC(C(=O)N(CCC(=O)[O-])CC2CCC[N@@H+]2CC)=N1	REAL300004715574	0	48	0.0	-51.90	364.08	11.11	-40.79
CCN1C=NC(C(=O)N(CCC(=O)[O-])CC2CCC[N@H+]2CC)=N1	REAL300004715574	1	48	0.0	-52.37	363.27	10.74	-41.63
C=C(Cl)CCC(=O)N(CCC(=O)[O-])CC1CCC[N@H+]1CC	REAL300004715575	0	46	0.0	-47.84	364.69	10.04	-37.80
C=C(Cl)CCC(=O)N(CCC(=O)[O-])CC1CCC[N@@H+]1CC	REAL300004715575	1	46	0.0	-49.02	361.30	10.67	-38.35
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C(C)CC1CCC1	REAL300004715576	0	55	0.0	-52.06	391.65	10.73	-41.33
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C(C)CC1CCC1	REAL300004715576	1	55	0.0	-74.05	392.69	10.59	-63.46
CCC1=CC=C(C(=O)N(CCC(=O)[O-])CC2CCC[N@H+]2CC)N1	REAL300004715578	0	50	0.0	-51.56	367.71	9.41	-42.15
CCC1=CC=C(C(=O)N(CCC(=O)[O-])CC2CCC[N@@H+]2CC)N1	REAL300004715578	1	50	0.0	-44.54	370.13	10.64	-33.90
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=C(C)C2=CC(F)=CC=C2N1	REAL300004715579	0	53	0.0	-52.07	404.08	11.52	-40.55
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=C(C)C2=CC(F)=CC=C2N1	REAL300004715579	1	53	0.0	-46.54	402.06	11.79	-34.75
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C(C)=CC1=CC=C(F)C(F)=C1	REAL300004715580	0	53	0.0	-54.11	406.64	12.06	-42.05
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C(C)=CC1=CC=C(F)C(F)=C1	REAL300004715580	1	53	0.0	-51.88	403.27	12.58	-39.30
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)[C@@H](C)C1=CC=C2OCOC2=C1	REAL300004715581	0	55	0.0	-56.10	407.91	9.50	-46.60
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)[C@@H](C)C1=CC=C2OCOC2=C1	REAL300004715581	1	55	0.0	-62.43	404.59	10.13	-52.30
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=CC(N2C=C(C)C=N2)=C1	REAL300004715582	0	56	0.0	-56.18	423.96	11.43	-44.75
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=CC(N2C=C(C)C=N2)=C1	REAL300004715582	1	56	0.0	-53.58	419.73	11.22	-42.36
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C(C)CC1=CC=C(F)C(F)=C1	REAL300004715583	0	55	0.0	-73.28	410.93	11.34	-61.94
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C(C)CC1=CC=C(F)C(F)=C1	REAL300004715583	1	55	0.0	-73.88	415.88	11.56	-62.32
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=CC2=CC(F)=CC=C21	REAL300004715584	0	52	0.0	-56.28	397.10	11.83	-44.45
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=CC2=CC(F)=CC=C21	REAL300004715584	1	52	0.0	-51.41	394.52	12.89	-38.52
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CN=C2OC=CC2=C1	REAL300004715585	0	48	0.0	-62.23	362.48	6.59	-55.64
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CN=C2OC=CC2=C1	REAL300004715585	1	48	0.0	-61.89	361.88	6.57	-55.32
C=CCC(C)(C)CC(=O)N(CCC(=O)[O-])CC1CCC[N@H+]1CC	REAL300004715586	0	55	0.0	-42.33	384.75	10.86	-31.47
C=CCC(C)(C)CC(=O)N(CCC(=O)[O-])CC1CCC[N@@H+]1CC	REAL300004715586	1	55	0.0	-50.76	387.29	10.44	-40.32
CCC(CC(=O)N(CCC(=O)[O-])CC1CCC[N@@H+]1CC)OC	REAL300004715587	0	52	0.0	-51.34	378.10	8.86	-42.48
CCC(CC(=O)N(CCC(=O)[O-])CC1CCC[N@H+]1CC)OC	REAL300004715587	1	52	0.0	-44.64	381.84	9.36	-35.28
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=NN1C1CC1(F)F	REAL300004715588	0	50	0.0	-54.76	389.97	9.47	-45.29
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=NN1C1CC1(F)F	REAL300004715588	1	50	0.0	-49.96	380.20	10.33	-39.63
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)[C@H]1C[C@@H](OC(C)(C)C)C1	REAL300004715589	0	59	0.0	-42.95	418.86	10.17	-32.78
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)[C@H]1C[C@@H](OC(C)(C)C)C1	REAL300004715589	1	59	0.0	-45.47	417.05	10.84	-34.63
CCC(CC(=O)N(CCC(=O)[O-])CC1CCC[N@@H+]1CC)C1CCC1	REAL300004715590	0	58	0.0	-50.83	404.76	11.33	-39.50
CCC(CC(=O)N(CCC(=O)[O-])CC1CCC[N@H+]1CC)C1CCC1	REAL300004715590	1	58	0.0	-45.09	413.13	12.04	-33.05
CCC1=CC=C2NC(C(=O)N(CCC(=O)[O-])CC3CCC[N@H+]3CC)=C(C)C2=C1	REAL300004715591	0	59	0.0	-54.31	440.53	12.89	-41.42
CCC1=CC=C2NC(C(=O)N(CCC(=O)[O-])CC3CCC[N@@H+]3CC)=C(C)C2=C1	REAL300004715591	1	59	0.0	-56.19	443.25	12.68	-43.51
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=C(C)C2=C(C)C=C(C)C=C2N1	REAL300004715592	0	59	0.0	-55.84	433.62	12.56	-43.28
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=C(C)C2=C(C)C=C(C)C=C2N1	REAL300004715592	1	59	0.0	-53.63	429.03	12.08	-41.55
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=C(C)C2=CC(C(C)C)=CC=C2N1	REAL300004715593	0	62	0.0	-54.10	457.70	13.36	-40.74
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=C(C)C2=CC(C(C)C)=CC=C2N1	REAL300004715593	1	62	0.0	-48.39	447.54	13.85	-34.54
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C=CC1=CC=CN=C1C	REAL300004715594	0	52	0.0	-53.82	393.94	9.81	-44.01
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C=CC1=CC=CN=C1C	REAL300004715594	1	52	0.0	-53.04	394.29	10.11	-42.93
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C=CC1=CC=NC=C1C	REAL300004715595	0	52	0.0	-54.66	394.08	9.83	-44.83
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C=CC1=CC=NC=C1C	REAL300004715595	1	52	0.0	-48.85	393.78	11.14	-37.71
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C=CC1=CC=NC2=CC=CC=C12	REAL300004715596	0	55	0.0	-56.06	419.98	11.37	-44.69
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C=CC1=CC=NC2=CC=CC=C12	REAL300004715596	1	55	0.0	-55.25	420.32	11.67	-43.58
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C(C)=CC1=CC=C(F)C(F)=C1	REAL300004715597	0	53	0.0	-54.11	406.64	12.06	-42.05
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C(C)=CC1=CC=C(F)C(F)=C1	REAL300004715597	1	53	0.0	-51.88	403.27	12.58	-39.30
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C(C)=CC1=CC=CS1	REAL300004715598	0	50	0.0	-51.61	372.15	9.94	-41.67
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C(C)=CC1=CC=CS1	REAL300004715598	1	50	0.0	-46.32	378.63	11.26	-35.06
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1CCC(S(N)(=O)=O)CC1	REAL300004715599	0	57	0.0	-53.14	414.45	5.18	-47.96
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1CCC(S(N)(=O)=O)CC1	REAL300004715599	1	57	0.0	-94.58	412.54	4.52	-90.06
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC(C2=CC=CC=C2F)=NO1	REAL300004715600	0	52	0.0	-67.54	413.39	11.22	-56.32
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC(C2=CC=CC=C2F)=NO1	REAL300004715600	1	52	0.0	-58.41	399.18	11.19	-47.22
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=C(OC)C(OC)=CS1	REAL300004715601	0	51	0.0	-53.67	383.82	7.67	-46.00
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=C(OC)C(OC)=CS1	REAL300004715601	1	51	0.0	-53.47	389.90	7.96	-45.51
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C(SC)C1=CC=CC(Cl)=C1	REAL300004715602	0	53	0.0	-53.36	427.32	12.06	-41.30
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C(SC)C1=CC=CC(Cl)=C1	REAL300004715602	1	53	0.0	-50.67	412.35	11.75	-38.92
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1CC2CCC(C2)C1	REAL300004715603	0	56	0.0	-81.72	351.56	9.77	-71.95
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1CC2CCC(C2)C1	REAL300004715603	1	56	0.0	-79.76	357.78	10.12	-69.64
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC2=CC=C(C)C=C2N=C1	REAL300004715604	0	54	0.0	-61.30	402.57	10.33	-50.97
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC2=CC=C(C)C=C2N=C1	REAL300004715604	1	54	0.0	-56.58	402.40	11.53	-45.05
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=C(F)C(OC)=C1F	REAL300004715605	0	50	0.0	-54.92	388.66	10.01	-44.91
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=C(F)C(OC)=C1F	REAL300004715605	1	50	0.0	-54.01	392.25	10.37	-43.64
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CN=CC(C2=COC=C2)=C1	REAL300004715606	0	52	0.0	-63.65	396.23	9.33	-54.32
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CN=CC(C2=COC=C2)=C1	REAL300004715606	1	52	0.0	-56.63	392.56	10.24	-46.39
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)[C@@H]1C[C@H]1C(C)C	REAL300004715607	0	52	0.0	-51.43	391.22	10.68	-40.75
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)[C@@H]1C[C@H]1C(C)C	REAL300004715607	1	52	0.0	-51.51	383.22	10.45	-41.06
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=NC(C)=CC=C1C	REAL300004715608	0	51	0.0	-55.91	384.61	9.02	-46.89
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=NC(C)=CC=C1C	REAL300004715608	1	51	0.0	-56.89	384.52	9.28	-47.61
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)[C@H]1C[C@H](N2C=CN=N2)C1	REAL300004715609	0	52	0.0	-53.29	377.15	9.05	-44.24
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)[C@H]1C[C@H](N2C=CN=N2)C1	REAL300004715609	1	52	0.0	-47.13	374.83	8.37	-38.76
CCCC1=CC=C(CC(=O)N(CCC(=O)[O-])CC2CCC[N@@H+]2CC)C=C1	REAL300004715610	0	58	0.0	-47.59	431.82	13.92	-33.67
CCCC1=CC=C(CC(=O)N(CCC(=O)[O-])CC2CCC[N@H+]2CC)C=C1	REAL300004715610	1	58	0.0	-46.55	437.93	13.53	-33.02
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC(C2=CC=CC=C2F)=NN1	REAL300004715611	0	53	0.0	-56.73	402.51	11.28	-45.45
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC(C2=CC=CC=C2F)=NN1	REAL300004715611	1	53	0.0	-49.54	402.73	11.35	-38.19
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=NNC(C2=CC=CC=C2F)=C1	REAL300004715611	1	53	0.0	-56.67	419.11	10.65	-46.02
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=NNC(C2=CC=CC=C2F)=C1	REAL300004715611	1	53	0.0	-49.20	411.33	11.48	-37.72
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C(C)C(C)C1=CC=C(F)C=C1	REAL300004715612	0	58	0.0	-85.01	418.64	11.71	-73.30
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C(C)C(C)C1=CC=C(F)C=C1	REAL300004715612	1	58	0.0	-77.78	416.26	11.68	-66.10
C=CC1(CC(=O)N(CCC(=O)[O-])CC2CCC[N@H+]2CC)CCOCC1	REAL300004715613	0	57	0.0	-53.52	391.11	8.65	-44.87
C=CC1(CC(=O)N(CCC(=O)[O-])CC2CCC[N@@H+]2CC)CCOCC1	REAL300004715613	1	57	0.0	-53.18	395.56	8.94	-44.24
CCCCC1=NC(C(=O)N(CCC(=O)[O-])CC2CCC[N@@H+]2CC)=CS1	REAL300004715614	0	54	0.0	-57.07	415.33	10.80	-46.27
CCCCC1=NC(C(=O)N(CCC(=O)[O-])CC2CCC[N@H+]2CC)=CS1	REAL300004715614	1	54	0.0	-48.44	415.06	11.64	-36.80
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CN(C2=NN(C)C=C2)C=N1	REAL300004715615	0	53	0.0	-61.80	409.30	11.98	-49.82
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CN(C2=NN(C)C=C2)C=N1	REAL300004715615	1	53	0.0	-50.92	402.79	12.37	-38.55
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=C2C=CNC2=CN=C1	REAL300004715616	0	49	0.0	-61.53	365.50	7.55	-53.98
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=C2C=CNC2=CN=C1	REAL300004715616	1	49	0.0	-54.57	371.08	8.81	-45.76
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C(C)=CC1=CC=C(F)C=C1	REAL300004715617	0	53	0.0	-51.32	385.46	11.14	-40.18
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C(C)=CC1=CC=C(F)C=C1	REAL300004715617	1	53	0.0	-50.04	401.06	12.70	-37.34
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=C(C)C2=CC=CC(C)=C2N1	REAL300004715618	0	56	0.0	-54.19	418.93	12.10	-42.09
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=C(C)C2=CC=CC(C)=C2N1	REAL300004715618	1	56	0.0	-56.44	421.52	11.89	-44.55
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=C(C)NC(C2=CC=CC=C2)=C1	REAL300004715619	0	57	0.0	-58.72	421.57	11.46	-47.26
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=C(C)NC(C2=CC=CC=C2)=C1	REAL300004715619	1	57	0.0	-49.47	428.67	12.83	-36.64
CCC1=C(C(=O)N(CCC(=O)[O-])CC2CCC[N@H+]2CC)C=C(C2=CC=CC=C2)N1	REAL300004715620	0	60	0.0	-57.35	446.74	12.42	-44.93
CCC1=C(C(=O)N(CCC(=O)[O-])CC2CCC[N@@H+]2CC)C=C(C2=CC=CC=C2)N1	REAL300004715620	1	60	0.0	-50.23	450.59	13.54	-36.69
CCCC1=CC=C(C(=O)N(CCC(=O)[O-])CC2CCC[N@@H+]2CC)N1	REAL300004715621	0	53	0.0	-44.64	391.63	11.42	-33.22
CCCC1=CC=C(C(=O)N(CCC(=O)[O-])CC2CCC[N@H+]2CC)N1	REAL300004715621	1	53	0.0	-50.73	398.53	10.68	-40.05
CCC1=CN2C(=N1)C=CC=C2C(=O)N(CCC(=O)[O-])CC1CCC[N@H+]1CC	REAL300004715622	0	55	0.0	-64.95	417.60	11.26	-53.69
CCC1=CN2C(=N1)C=CC=C2C(=O)N(CCC(=O)[O-])CC1CCC[N@@H+]1CC	REAL300004715622	1	55	0.0	-60.04	415.88	12.36	-47.68
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC1CC(C)(C)OC(C)(C)C1	REAL300004715623	0	65	0.0	-46.00	458.80	11.67	-34.33
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC1CC(C)(C)OC(C)(C)C1	REAL300004715623	1	65	0.0	-52.42	454.90	10.94	-41.48
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC1CCN2C=NC=C2C1	REAL300004715624	0	56	0.0	-52.42	408.59	12.72	-39.70
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC1CCN2C=NC=C2C1	REAL300004715624	1	56	0.0	-56.58	409.49	11.59	-44.99
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CCCCCN1C=NN=N1	REAL300004715625	0	56	0.0	-55.10	428.95	10.83	-44.27
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CCCCCN1C=NN=N1	REAL300004715625	1	56	0.0	-54.17	425.41	11.32	-42.85
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)[C@@H]1CC=CCC1	REAL300004715626	0	50	0.0	-47.21	360.71	10.32	-36.89
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)[C@@H]1CC=CCC1	REAL300004715626	1	50	0.0	-48.28	355.11	10.87	-37.41
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=NN(C)C2=CC=C(F)C=C21	REAL300004715627	0	52	0.0	-56.41	399.89	10.41	-46.00
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=NN(C)C2=CC=C(F)C=C21	REAL300004715627	1	52	0.0	-56.24	400.87	10.33	-45.91
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=COC2=C1CS(=O)(=O)C2	REAL300004715628	0	50	0.0	-58.47	394.28	5.80	-52.67
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=COC2=C1CS(=O)(=O)C2	REAL300004715628	1	50	0.0	-70.81	391.18	6.04	-64.77
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=C(C2CCOC2)C=C1	REAL300004715629	0	57	0.0	-50.12	427.46	10.82	-39.30
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=C(C2CCOC2)C=C1	REAL300004715629	1	57	0.0	-49.51	414.57	11.19	-38.32
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CN=CC2=C1CCCC2	REAL300004715630	0	55	0.0	-57.92	393.09	10.00	-47.92
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CN=CC2=C1CCCC2	REAL300004715630	1	55	0.0	-57.49	402.89	10.27	-47.22
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=C2C(C)=CC=CN2N=C1	REAL300004715631	0	52	0.0	-60.21	398.54	10.27	-49.94
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=C2C(C)=CC=CN2N=C1	REAL300004715631	1	52	0.0	-62.09	391.32	10.02	-52.07
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CN=CC(C2=CC=CC=C2F)=C1	REAL300004715632	0	55	0.0	-64.07	423.18	11.36	-52.71
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CN=CC(C2=CC=CC=C2F)=C1	REAL300004715632	1	55	0.0	-57.76	429.87	11.50	-46.26
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=C(C)C2=CC=C(C)C=C2N1	REAL300004715633	0	56	0.0	-55.17	419.09	12.11	-43.06
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=C(C)C2=CC=C(C)C=C2N1	REAL300004715633	1	56	0.0	-48.46	417.16	12.39	-36.07
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=C(C)C2=CC=C(Cl)C=C2N1	REAL300004715634	0	53	0.0	-54.60	414.43	11.95	-42.65
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=C(C)C2=CC=C(Cl)C=C2N1	REAL300004715634	1	53	0.0	-48.51	412.50	12.23	-36.28
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=C(C)C2=CC=C(F)C=C2N1	REAL300004715635	0	53	0.0	-55.63	404.12	11.52	-44.11
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=C(C)C2=CC=C(F)C=C2N1	REAL300004715635	1	53	0.0	-49.35	402.20	11.80	-37.55
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=CC2=CN=NN21	REAL300004715636	0	48	0.0	-64.13	362.05	8.70	-55.43
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=CC2=CN=NN21	REAL300004715636	1	48	0.0	-62.18	366.73	8.79	-53.39
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=NC2=C(C)C=NN2C=C1	REAL300004715637	0	51	0.0	-59.36	381.90	10.28	-49.08
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=NC2=C(C)C=NN2C=C1	REAL300004715637	1	51	0.0	-49.32	372.50	10.57	-38.75
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=C2SN=CC2=CC=C1	REAL300004715638	0	48	0.0	-56.69	375.22	10.65	-46.04
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=C2SN=CC2=CC=C1	REAL300004715638	1	48	0.0	-54.52	375.51	10.88	-43.64
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=C2SC=CC2=C(F)C=C1	REAL300004715639	0	49	0.0	-51.71	388.48	11.15	-40.56
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=C2SC=CC2=C(F)C=C1	REAL300004715639	1	49	0.0	-51.45	386.38	12.10	-39.35
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=C(C)C(C2=CC=CC=C2)=C1	REAL300004715640	0	59	0.0	-52.33	431.17	13.15	-39.18
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=C(C)C(C2=CC=CC=C2)=C1	REAL300004715640	1	59	0.0	-51.77	432.86	14.59	-37.18
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC(C2=CC=CC=C2)=CC=C1C	REAL300004715641	0	59	0.0	-52.60	435.51	14.46	-38.14
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC(C2=CC=CC=C2)=CC=C1C	REAL300004715641	1	59	0.0	-55.94	438.08	13.46	-42.48
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=NNC2=C1C[C@H]1C[C@@H]21	REAL300004715642	0	51	0.0	-57.88	373.92	9.09	-48.79
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=NNC2=C1C[C@H]1C[C@@H]21	REAL300004715642	1	51	0.0	-56.81	379.63	10.29	-46.52
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC(OC)=CC(OC)=C1Cl	REAL300004715643	0	54	0.0	-55.09	418.40	8.88	-46.21
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC(OC)=CC(OC)=C1Cl	REAL300004715643	1	54	0.0	-51.72	419.86	9.94	-41.78
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1CCCC2=C1N=CS2	REAL300004715644	0	52	0.0	-54.95	382.66	9.48	-45.47
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1CCCC2=C1N=CS2	REAL300004715644	1	52	0.0	-48.20	378.20	10.22	-37.98
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C=CC1=NC=CC=C1C	REAL300004715645	0	52	0.0	-58.47	396.24	10.07	-48.40
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C=CC1=NC=CC=C1C	REAL300004715645	1	52	0.0	-58.05	396.59	10.37	-47.68
CCC1=CSC=C1C(=O)N(CCC(=O)[O-])CC1CCC[N@H+]1CC	REAL300004715646	0	49	0.0	-51.27	375.72	10.17	-41.10
CCC1=CSC=C1C(=O)N(CCC(=O)[O-])CC1CCC[N@@H+]1CC	REAL300004715646	1	49	0.0	-47.15	377.24	11.25	-35.90
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=C(CC2=CC=CC=C2)C=N1	REAL300004715647	0	58	0.0	-57.66	440.46	13.67	-43.99
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=C(CC2=CC=CC=C2)C=N1	REAL300004715647	1	58	0.0	-48.23	435.41	13.96	-34.27
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1CC(C(C)C)C1	REAL300004715648	0	55	0.0	-52.26	389.63	10.38	-41.88
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1CC(C(C)C)C1	REAL300004715648	1	55	0.0	-46.34	396.99	11.83	-34.51
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=NNC2=CC=C(OC)C=C21	REAL300004715649	0	53	0.0	-50.98	399.80	9.15	-41.83
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=NNC2=CC=C(OC)C=C21	REAL300004715649	1	53	0.0	-58.05	399.20	8.31	-49.74
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=C2C=C(OC)C=CC2=NN1	REAL300004715649	1	53	0.0	-59.85	412.99	8.08	-51.77
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=C2C=C(OC)C=CC2=NN1	REAL300004715649	1	53	0.0	-49.28	396.37	9.20	-40.08
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CN=C(C(F)(F)F)S1	REAL300004715650	0	45	0.0	-47.57	363.42	8.50	-39.07
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CN=C(C(F)(F)F)S1	REAL300004715650	1	45	0.0	-54.19	364.20	7.62	-46.57
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=NNC(=O)C(C)=C1	REAL300004715651	0	48	0.0	-57.87	371.40	6.92	-50.95
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=NNC(=O)C(C)=C1	REAL300004715651	1	48	0.0	-58.34	363.84	6.51	-51.83
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=C2C=CC=CN2N=N1	REAL300004715652	0	48	0.0	-69.27	364.02	8.53	-60.74
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=C2C=CC=CN2N=N1	REAL300004715652	1	48	0.0	-59.16	359.42	9.04	-50.12
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=C(C)C2=CC(OC)=CC=C2N1	REAL300004715653	0	57	0.0	-53.88	427.20	10.74	-43.14
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=C(C)C2=CC(OC)=CC=C2N1	REAL300004715653	1	57	0.0	-47.86	425.19	11.01	-36.85
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC1CCC(C)C(C)C1	REAL300004715654	0	61	0.0	-51.27	422.38	11.69	-39.58
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC1CCC(C)C(C)C1	REAL300004715654	1	61	0.0	-50.88	421.74	11.81	-39.07
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=NC=CC2=NC=CC=C21	REAL300004715655	0	50	0.0	-59.70	394.07	8.74	-50.96
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=NC=CC2=NC=CC=C21	REAL300004715655	1	50	0.0	-60.40	385.86	8.35	-52.05
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=NC=CC(C)=N1	REAL300004715656	0	47	0.0	-56.00	363.68	9.33	-46.67
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=NC=CC(C)=N1	REAL300004715656	1	47	0.0	-46.17	349.87	9.31	-36.86
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C(F)(F)CCN1C=CN=N1	REAL300004715657	0	51	0.0	-51.19	385.95	8.33	-42.86
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C(F)(F)CCN1C=CN=N1	REAL300004715657	1	51	0.0	-54.61	393.98	9.17	-45.44
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C(F)(F)C1=CC=C(F)C=C1C	REAL300004715658	0	52	0.0	-48.50	397.51	11.51	-36.99
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C(F)(F)C1=CC=C(F)C=C1C	REAL300004715658	1	52	0.0	-50.14	390.29	12.02	-38.12
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C(F)(F)CCN1C=CC=N1	REAL300004715659	0	52	0.0	-48.96	392.12	9.55	-39.41
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C(F)(F)CCN1C=CC=N1	REAL300004715659	1	52	0.0	-51.78	400.16	10.40	-41.38
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CSC2=CN=CN21	REAL300004715660	0	46	0.0	-58.10	375.21	10.39	-47.71
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CSC2=CN=CN21	REAL300004715660	1	46	0.0	-55.12	367.01	11.12	-44.00
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC=CC1=CC=C(C)C=C1	REAL300004715661	0	56	0.0	-47.63	428.02	13.25	-34.38
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC=CC1=CC=C(C)C=C1	REAL300004715661	1	56	0.0	-48.30	422.44	13.79	-34.51
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C=CC1=CC=CC=C1	REAL300004715662	0	50	0.0	-53.56	381.28	11.07	-42.49
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C=CC1=CC=CC=C1	REAL300004715662	1	50	0.0	-52.20	375.51	11.02	-41.18
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CCC1=NNC=C1	REAL300004715663	0	49	0.0	-49.36	374.79	8.49	-40.87
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CCC1=NNC=C1	REAL300004715663	1	49	0.0	-52.67	371.25	8.98	-43.69
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CN(CC(F)(F)F)C=N1	REAL300004715664	0	49	0.0	-60.37	395.94	11.70	-48.67
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CN(CC(F)(F)F)C=N1	REAL300004715664	1	49	0.0	-54.40	389.11	12.39	-42.01
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CN=CC2=C(Cl)C=CC=C12	REAL300004715665	0	51	0.0	-52.27	396.79	11.28	-40.99
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CN=CC2=C(Cl)C=CC=C12	REAL300004715665	1	51	0.0	-51.30	397.13	11.50	-39.80
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=CN1[C@H](C)C1=CC=CC=C1	REAL300004715666	0	60	0.0	-57.48	428.98	12.67	-44.81
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=CN1[C@H](C)C1=CC=CC=C1	REAL300004715666	1	60	0.0	-55.96	436.24	12.96	-43.00
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=CN1[C@@H](C)C1=CC=CC=C1	REAL300004715667	0	60	0.0	-55.82	434.93	13.06	-42.76
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=CN1[C@@H](C)C1=CC=CC=C1	REAL300004715667	1	60	0.0	-56.08	436.17	12.96	-43.12
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC(S(N)(=O)=O)=CS1	REAL300004715668	0	48	0.0	-56.46	392.75	3.41	-53.05
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC(S(N)(=O)=O)=CS1	REAL300004715668	1	48	0.0	-50.07	386.08	4.25	-45.82
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CN=C(C(C)(C)C)O1	REAL300004715669	0	54	0.0	-57.24	407.14	7.29	-49.95
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CN=C(C(C)(C)C)O1	REAL300004715669	1	54	0.0	-47.40	392.53	7.20	-40.20
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CN=C2C(=O)NC=CC2=C1	REAL300004715670	0	51	0.0	-78.42	389.70	6.96	-71.46
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CN=C2C(=O)NC=CC2=C1	REAL300004715670	1	51	0.0	-52.04	385.19	7.96	-44.08
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC2=CC=CC=C2C1	REAL300004715671	0	51	0.0	-54.17	377.19	11.21	-42.96
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC2=CC=CC=C2C1	REAL300004715671	1	51	0.0	-47.77	377.84	12.32	-35.45
CCC(C)C1=CC=C(C(=O)N(CCC(=O)[O-])CC2CCC[N@@H+]2CC)C(=O)N1	REAL300004715672	0	58	0.0	-63.10	428.77	9.93	-53.17
CCC(C)C1=CC=C(C(=O)N(CCC(=O)[O-])CC2CCC[N@H+]2CC)C(=O)N1	REAL300004715672	1	58	0.0	-61.05	423.84	8.78	-52.27
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)[C@H](C)OC1=CC=C(Cl)C=C1C	REAL300004715673	0	56	0.0	-54.08	428.47	11.97	-42.11
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)[C@H](C)OC1=CC=C(Cl)C=C1C	REAL300004715673	1	56	0.0	-47.03	426.18	13.09	-33.94
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C(C)OC1=CC=C(C)C=C1C	REAL300004715674	0	59	0.0	-54.89	433.89	12.16	-42.73
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C(C)OC1=CC=C(C)C=C1C	REAL300004715674	1	59	0.0	-47.76	428.19	13.22	-34.54
CCSCC(=O)N(CCC(=O)[O-])CC1CCC[N@@H+]1CC	REAL300004715675	0	46	0.0	-45.86	354.50	10.16	-35.70
CCSCC(=O)N(CCC(=O)[O-])CC1CCC[N@H+]1CC	REAL300004715675	1	46	0.0	-46.27	357.87	9.53	-36.74
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=CC2=CC(Cl)=CC=C21	REAL300004715676	0	52	0.0	-55.73	407.39	12.26	-43.47
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=CC2=CC(Cl)=CC=C21	REAL300004715676	1	52	0.0	-50.98	404.82	13.31	-37.67
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1CCN2N=CN=C2C1	REAL300004715677	0	52	0.0	-57.58	385.95	10.35	-47.23
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1CCN2N=CN=C2C1	REAL300004715677	1	52	0.0	-53.82	374.65	10.69	-43.13
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CN=CC(C2=CC=C(F)C=C2)=C1	REAL300004715678	0	55	0.0	-57.77	415.94	11.00	-46.77
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CN=CC(C2=CC=C(F)C=C2)=C1	REAL300004715678	1	55	0.0	-58.24	425.02	11.37	-46.87
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=C(C)SC(C2=NNC=N2)=N1	REAL300004715679	0	51	0.0	-64.01	409.51	9.94	-54.07
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=C(C)SC(C2=NNC=N2)=N1	REAL300004715679	1	51	0.0	-61.55	398.26	9.84	-51.71
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC(CC2=CC=CC=C2)=CN1	REAL300004715680	0	57	0.0	-51.23	436.96	13.07	-38.16
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC(CC2=CC=CC=C2)=CN1	REAL300004715680	1	57	0.0	-44.67	428.26	13.89	-30.78
C=CCCC(CC(C)C)C(=O)N(CCC(=O)[O-])CC1CCC[N@H+]1CC	REAL300004715681	0	61	0.0	-73.96	416.24	11.16	-62.80
C=CCCC(CC(C)C)C(=O)N(CCC(=O)[O-])CC1CCC[N@@H+]1CC	REAL300004715681	1	61	0.0	-70.61	412.82	11.34	-59.27
C=CCC(CC(C)C)C(=O)N(CCC(=O)[O-])CC1CCC[N@H+]1CC	REAL300004715682	0	58	0.0	-73.11	407.43	10.64	-62.47
C=CCC(CC(C)C)C(=O)N(CCC(=O)[O-])CC1CCC[N@@H+]1CC	REAL300004715682	1	58	0.0	-51.31	414.87	10.94	-40.37
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=C(C2=CSC=C2)C=C1	REAL300004715683	0	53	0.0	-50.36	417.56	12.64	-37.72
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=C(C2=CSC=C2)C=C1	REAL300004715683	1	53	0.0	-53.45	404.45	11.77	-41.68
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1CCC(C)O1	REAL300004715684	0	50	0.0	-50.66	367.96	9.37	-41.29
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1CCC(C)O1	REAL300004715684	1	50	0.0	-54.46	365.92	8.80	-45.66
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC2=C(C)NN=C2C=N1	REAL300004715685	0	51	0.0	-62.75	386.60	8.47	-54.28
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC2=C(C)NN=C2C=N1	REAL300004715685	1	51	0.0	-53.37	380.58	8.87	-44.50
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C(CC1=CC=CC=C1)CC(C)C	REAL300004715686	0	64	0.0	-73.21	443.92	12.85	-60.36
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C(CC1=CC=CC=C1)CC(C)C	REAL300004715686	1	64	0.0	-77.89	463.54	13.48	-64.41
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC(C)=CC2=CC=CN=C21	REAL300004715687	0	54	0.0	-56.93	407.37	11.60	-45.33
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC(C)=CC2=CC=CN=C21	REAL300004715687	1	54	0.0	-54.98	400.45	10.73	-44.25
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CN=C2N=CC=CN12	REAL300004715688	0	48	0.0	-67.05	357.96	10.32	-56.73
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CN=C2N=CC=CN12	REAL300004715688	1	48	0.0	-61.22	358.38	11.43	-49.79
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)[C@H](C)C1=CC=C(F)C=C1	REAL300004715689	0	52	0.0	-52.51	387.10	10.95	-41.56
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)[C@H](C)C1=CC=C(F)C=C1	REAL300004715689	1	52	0.0	-47.96	385.07	12.03	-35.93
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)[C@H]1C[C@@H](C2=CC=CC=C2)C1	REAL300004715690	0	56	0.0	-47.12	414.15	12.77	-34.35
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)[C@H]1C[C@@H](C2=CC=CC=C2)C1	REAL300004715690	1	56	0.0	-52.75	410.89	12.30	-40.45
CCC(CC(=O)N(CCC(=O)[O-])CC1CCC[N@@H+]1CC)CC(F)(F)F	REAL300004715691	0	54	0.0	-47.41	397.93	11.49	-35.92
CCC(CC(=O)N(CCC(=O)[O-])CC1CCC[N@H+]1CC)CC(F)(F)F	REAL300004715691	1	54	0.0	-46.22	400.39	11.05	-35.17
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=C2C=CN(C(C)C)C2=CC=C1	REAL300004715692	0	59	0.0	-53.49	437.16	13.61	-39.88
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=C2C=CN(C(C)C)C2=CC=C1	REAL300004715692	1	59	0.0	-52.60	438.42	13.80	-38.80
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1CC2(CC2F)C1	REAL300004715693	0	50	0.0	-51.37	376.27	10.51	-40.86
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1CC2(CC2F)C1	REAL300004715693	1	50	0.0	-53.73	374.34	10.24	-43.49
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=NN2CC(F)CC2=C1	REAL300004715694	0	50	0.0	-58.23	385.88	9.37	-48.86
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=NN2CC(F)CC2=C1	REAL300004715694	1	50	0.0	-58.84	377.87	8.99	-49.85
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=C(C)C2=C(F)C=C(F)C=C2N1	REAL300004715695	0	53	0.0	-51.65	408.43	11.52	-40.13
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=C(C)C2=C(F)C=C(F)C=C2N1	REAL300004715695	1	53	0.0	-46.37	398.29	12.01	-34.36
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC2=C(C=C(C)O2)N1	REAL300004715696	0	50	0.0	-54.05	377.32	9.47	-44.58
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC2=C(C=C(C)O2)N1	REAL300004715696	1	50	0.0	-48.33	375.73	10.40	-37.93
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=NC2=CC(C(C)C)=CNC2=C1	REAL300004715697	0	58	0.0	-70.07	432.71	10.70	-59.37
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=NC2=CC(C(C)C)=CNC2=C1	REAL300004715697	1	58	0.0	-62.04	431.82	11.92	-50.12
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=C(C)C2=CC=CC=C2C=C1	REAL300004715698	0	55	0.0	-56.34	409.41	12.46	-43.88
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=C(C)C2=CC=CC=C2C=C1	REAL300004715698	1	55	0.0	-51.20	404.86	13.26	-37.94
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CCC1=CC=CC(OC)=N1	REAL300004715699	0	55	0.0	-54.80	419.71	8.35	-46.45
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CCC1=CC=CC(OC)=N1	REAL300004715699	1	55	0.0	-52.90	417.74	9.34	-43.56
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)[C@H](C)C1=CC=CC(C)=C1	REAL300004715700	0	55	0.0	-49.34	408.74	12.16	-37.18
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)[C@H](C)C1=CC=CC(C)=C1	REAL300004715700	1	55	0.0	-47.17	400.09	12.63	-34.54
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CN=C(OC)C=C1C	REAL300004715701	0	52	0.0	-57.21	393.05	6.95	-50.26
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CN=C(OC)C=C1C	REAL300004715701	1	52	0.0	-57.04	393.80	6.86	-50.18
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C[C@@H]1CC=CCC1	REAL300004715702	0	53	0.0	-51.62	383.21	10.75	-40.87
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C[C@@H]1CC=CCC1	REAL300004715702	1	53	0.0	-51.83	375.18	10.39	-41.44
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC2=C(C=CS2)N1C	REAL300004715703	0	50	0.0	-58.30	387.44	10.43	-47.87
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC2=C(C=CS2)N1C	REAL300004715703	1	50	0.0	-53.31	376.83	11.14	-42.17
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=C(C)N(C2CCC2)N=C1	REAL300004715704	0	56	0.0	-59.26	404.97	9.86	-49.40
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=C(C)N(C2CCC2)N=C1	REAL300004715704	1	56	0.0	-57.69	417.68	11.17	-46.52
CCC1=CNC(C(=O)N(CCC(=O)[O-])CC2CCC[N@H+]2CC)=C1	REAL300004715705	0	50	0.0	-51.00	367.68	9.57	-41.43
CCC1=CNC(C(=O)N(CCC(=O)[O-])CC2CCC[N@@H+]2CC)=C1	REAL300004715705	1	50	0.0	-44.17	369.93	10.79	-33.38
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=C2CCCCC2=CN1	REAL300004715706	0	54	0.0	-50.67	394.45	11.10	-39.57
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=C2CCCCC2=CN1	REAL300004715706	1	54	0.0	-56.35	396.33	9.96	-46.39
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C=CCOCCOC	REAL300004715707	0	54	0.0	-53.83	420.17	7.90	-45.93
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C=CCOCCOC	REAL300004715707	1	54	0.0	-47.03	413.41	8.75	-38.28
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=NN(C)C2=C1COCC2	REAL300004715708	0	54	0.0	-57.84	399.13	8.14	-49.70
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=NN(C)C2=C1COCC2	REAL300004715708	1	54	0.0	-52.08	399.87	9.25	-42.83
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1CC=C(C)CC1	REAL300004715709	0	53	0.0	-48.30	384.29	11.10	-37.20
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1CC=C(C)CC1	REAL300004715709	1	53	0.0	-48.75	376.03	11.49	-37.26
CC[C@H](CC(=O)N(CCC(=O)[O-])CC1CCC[N@@H+]1CC)C(C)C	REAL300004715710	0	57	0.0	-45.86	397.64	11.79	-34.07
CC[C@H](CC(=O)N(CCC(=O)[O-])CC1CCC[N@H+]1CC)C(C)C	REAL300004715710	1	57	0.0	-48.69	399.53	10.79	-37.90
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC12CC(C1)C2	REAL300004715711	0	50	0.0	-48.92	364.56	10.56	-38.36
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC12CC(C1)C2	REAL300004715711	1	50	0.0	-50.01	364.82	10.55	-39.46
CCC(C(=O)N(CCC(=O)[O-])CC1CCC[N@@H+]1CC)N1C=NC=N1	REAL300004715712	0	51	0.0	-56.11	375.26	11.17	-44.94
CCC(C(=O)N(CCC(=O)[O-])CC1CCC[N@H+]1CC)N1C=NC=N1	REAL300004715712	1	51	0.0	-74.18	370.63	9.85	-64.33
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CN1N=C(C)C(C)=C1C	REAL300004715713	0	55	0.0	-55.74	413.44	9.79	-45.95
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CN1N=C(C)C(C)=C1C	REAL300004715713	1	55	0.0	-55.14	413.99	10.72	-44.42
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C=CC1CCCO1	REAL300004715714	0	51	0.0	-52.39	387.90	8.89	-43.50
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C=CC1CCCO1	REAL300004715714	1	51	0.0	-48.20	381.14	9.75	-38.45
CCC=CC=CC(=O)N(CCC(=O)[O-])CC1CCC[N@@H+]1CC	REAL300004715715	0	50	0.0	-51.09	375.41	10.32	-40.77
CCC=CC=CC(=O)N(CCC(=O)[O-])CC1CCC[N@H+]1CC	REAL300004715715	1	50	0.0	-52.24	381.19	10.38	-41.86
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC1=C(C)C=CS1	REAL300004715716	0	49	0.0	-46.91	378.94	10.90	-36.01
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC1=C(C)C=CS1	REAL300004715716	1	49	0.0	-46.44	377.76	11.44	-35.00
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC1=CC(C(F)(F)F)=CO1	REAL300004715717	0	49	0.0	-53.62	384.75	9.35	-44.27
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC1=CC(C(F)(F)F)=CO1	REAL300004715717	1	49	0.0	-52.49	392.71	10.08	-42.41
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CN2N=CC=C2C=C1	REAL300004715718	0	49	0.0	-54.01	366.23	9.06	-44.95
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CN2N=CC=C2C=C1	REAL300004715718	1	49	0.0	-59.18	378.84	9.61	-49.57
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1CCCC2=NN=CN21	REAL300004715719	0	52	0.0	-63.27	372.22	9.40	-53.87
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1CCCC2=NN=CN21	REAL300004715719	1	52	0.0	-59.07	378.29	9.89	-49.18
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC1CCCC(C)(C)O1	REAL300004715720	0	59	0.0	-53.01	411.17	10.26	-42.75
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC1CCCC(C)(C)O1	REAL300004715720	1	59	0.0	-51.39	420.32	10.50	-40.89
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CN1C=CC2=CC(F)=CC=C21	REAL300004715721	0	53	0.0	-48.67	409.95	12.68	-35.99
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CN1C=CC2=CC(F)=CC=C21	REAL300004715721	1	53	0.0	-51.87	409.52	13.29	-38.58
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC2=C(C)SC(C)=C2S1	REAL300004715722	0	52	0.0	-50.23	409.07	12.19	-38.04
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC2=C(C)SC(C)=C2S1	REAL300004715722	1	52	0.0	-50.17	412.72	12.36	-37.81
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC1CC=CC1	REAL300004715723	0	50	0.0	-45.43	369.10	10.71	-34.72
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC1CC=CC1	REAL300004715723	1	50	0.0	-46.52	366.81	11.23	-35.29
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=NC2=CC(OC)=CC=C21	REAL300004715724	0	55	0.0	-61.45	414.56	9.18	-52.27
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=NC2=CC(OC)=CC=C21	REAL300004715724	1	55	0.0	-55.48	411.31	10.35	-45.13
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C(OC)C1=CC=CN=C1	REAL300004715725	0	52	0.0	-51.44	397.78	8.91	-42.53
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C(OC)C1=CC=CN=C1	REAL300004715725	1	52	0.0	-51.42	385.97	8.37	-43.05
CCSC1CCC(C(=O)N(CCC(=O)[O-])CC2CCC[N@@H+]2CC)CC1	REAL300004715726	0	59	0.0	-50.75	423.96	11.65	-39.10
CCSC1CCC(C(=O)N(CCC(=O)[O-])CC2CCC[N@H+]2CC)CC1	REAL300004715726	1	59	0.0	-46.52	424.18	12.16	-34.36
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CCC1=CC(C)=NC(C)=C1	REAL300004715727	0	57	0.0	-50.37	433.05	11.57	-38.80
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CCC1=CC(C)=NC(C)=C1	REAL300004715727	1	57	0.0	-51.44	429.49	12.06	-39.38
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CN(C2CCC2)N=C1C	REAL300004715728	0	56	0.0	-51.65	401.61	9.49	-42.16
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CN(C2CCC2)N=C1C	REAL300004715728	1	56	0.0	-58.75	417.57	11.05	-47.70
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CN(C2=CC=CC(F)=C2)N=C1	REAL300004715729	0	53	0.0	-57.07	403.51	10.44	-46.63
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CN(C2=CC=CC(F)=C2)N=C1	REAL300004715729	1	53	0.0	-56.70	404.79	10.52	-46.18
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CNC(C)=C1	REAL300004715730	0	47	0.0	-51.79	345.99	7.87	-43.92
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CNC(C)=C1	REAL300004715730	1	47	0.0	-50.17	349.29	9.21	-40.96
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=NC2=C1CCC2	REAL300004715731	0	52	0.0	-56.92	370.76	9.35	-47.57
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=NC2=C1CCC2	REAL300004715731	1	52	0.0	-44.68	371.35	9.79	-34.89
CCC1=C(C)SC=C1C(=O)N(CCC(=O)[O-])CC1CCC[N@H+]1CC	REAL300004715732	0	52	0.0	-51.91	394.28	10.86	-41.05
CCC1=C(C)SC=C1C(=O)N(CCC(=O)[O-])CC1CCC[N@@H+]1CC	REAL300004715732	1	52	0.0	-46.14	379.59	11.55	-34.59
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1CC(OC(F)(F)F)C1	REAL300004715733	0	50	0.0	-53.73	384.50	8.19	-45.54
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1CC(OC(F)(F)F)C1	REAL300004715733	1	50	0.0	-54.35	387.54	8.27	-46.08
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC2=CC=C(C)C=C2C=C1	REAL300004715734	0	55	0.0	-54.74	407.12	12.28	-42.46
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC2=CC=C(C)C=C2C=C1	REAL300004715734	1	55	0.0	-52.38	405.65	13.43	-38.95
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC1=CC=C2COCCC2=C1	REAL300004715735	0	57	0.0	-48.99	427.08	11.24	-37.75
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC1=CC=C2COCCC2=C1	REAL300004715735	1	57	0.0	-53.86	418.63	10.52	-43.34
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC1=CC=C2CCOCC2=C1	REAL300004715736	0	57	0.0	-48.81	427.07	11.24	-37.57
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC1=CC=C2CCOCC2=C1	REAL300004715736	1	57	0.0	-54.12	418.64	10.52	-43.60
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC(S(C)(=O)=O)=CO1	REAL300004715737	0	49	0.0	-61.99	397.30	5.82	-56.17
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC(S(C)(=O)=O)=CO1	REAL300004715737	1	49	0.0	-61.10	389.29	5.43	-55.67
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CCCCCF	REAL300004715738	0	51	0.0	-45.92	384.61	10.80	-35.12
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CCCCCF	REAL300004715738	1	51	0.0	-46.92	381.06	11.28	-35.64
CCN1N=NC(C(=O)N(CCC(=O)[O-])CC2CCC[N@@H+]2CC)=C1C	REAL300004715739	0	51	0.0	-58.95	380.53	9.17	-49.78
CCN1N=NC(C(=O)N(CCC(=O)[O-])CC2CCC[N@H+]2CC)=C1C	REAL300004715739	1	51	0.0	-64.66	388.54	8.36	-56.30
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CN=CC(C2=CC=CC(F)=C2)=C1	REAL300004715740	0	55	0.0	-60.52	417.85	11.21	-49.31
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CN=CC(C2=CC=CC(F)=C2)=C1	REAL300004715740	1	55	0.0	-56.56	415.43	10.98	-45.58
CCC1=CC=C(N2C=C(C(=O)N(CCC(=O)[O-])CC3CCC[N@H+]3CC)N=N2)C=C1	REAL300004715741	0	58	0.0	-64.99	443.01	11.41	-53.58
CCC1=CC=C(N2C=C(C(=O)N(CCC(=O)[O-])CC3CCC[N@@H+]3CC)N=N2)C=C1	REAL300004715741	1	58	0.0	-55.64	435.86	11.82	-43.82
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC1CCCC(F)(F)C1	REAL300004715742	0	55	0.0	-49.48	401.70	11.22	-38.26
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC1CCCC(F)(F)C1	REAL300004715742	1	55	0.0	-53.81	401.85	11.07	-42.74
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CN1N=NN=C1C	REAL300004715743	0	47	0.0	-50.48	363.49	7.67	-42.81
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CN1N=NN=C1C	REAL300004715743	1	47	0.0	-60.77	359.98	6.86	-53.91
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC1CC(C(F)F)C1	REAL300004715744	0	52	0.0	-52.89	388.66	10.54	-42.35
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC1CC(C(F)F)C1	REAL300004715744	1	52	0.0	-52.18	391.52	10.47	-41.71
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC1=CN=NN1C	REAL300004715745	0	48	0.0	-50.97	367.93	7.64	-43.33
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC1=CN=NN1C	REAL300004715745	1	48	0.0	-54.82	360.84	7.96	-46.86
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)[C@]12C[C@H]1[C@H](F)C2	REAL300004715746	0	47	0.0	-51.41	349.10	9.43	-41.98
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)[C@]12C[C@H]1[C@H](F)C2	REAL300004715746	1	47	0.0	-51.68	354.04	9.63	-42.05
CCC1=CC=C(C(=O)N(CCC(=O)[O-])CC2CCC[N@H+]2CC)C=C1Cl	REAL300004715747	0	52	0.0	-58.34	398.70	11.44	-46.90
CCC1=CC=C(C(=O)N(CCC(=O)[O-])CC2CCC[N@@H+]2CC)C=C1Cl	REAL300004715747	1	52	0.0	-47.02	401.68	12.46	-34.56
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=C(CC2CC2)C=C1	REAL300004715748	0	56	0.0	-49.32	427.08	13.23	-36.09
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=C(CC2CC2)C=C1	REAL300004715748	1	56	0.0	-52.25	414.04	12.36	-39.89
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CN=C2CCCCC2=C1	REAL300004715749	0	55	0.0	-60.22	402.30	10.21	-50.01
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CN=C2CCCCC2=C1	REAL300004715749	1	55	0.0	-57.95	397.72	9.97	-47.98
CCC1=CC=C([N+](=O)[O-])C=C1C(=O)N(CCC(=O)[O-])CC1CCC[N@H+]1CC	REAL300004715750	0	54	0.0	-58.03	410.39	11.48	-46.55
CCC1=CC=C([N+](=O)[O-])C=C1C(=O)N(CCC(=O)[O-])CC1CCC[N@@H+]1CC	REAL300004715750	1	54	0.0	-51.98	405.65	12.60	-39.38
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1CCC1C1=CC=CC=C1Cl	REAL300004715751	0	56	0.0	-47.86	410.21	12.53	-35.33
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1CCC1C1=CC=CC=C1Cl	REAL300004715751	1	56	0.0	-50.16	420.50	12.56	-37.60
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=C2C(=C1)C=CN2C(C)C	REAL300004715752	0	59	0.0	-55.07	433.50	12.51	-42.56
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=C2C(=C1)C=CN2C(C)C	REAL300004715752	1	59	0.0	-54.14	431.81	13.65	-40.49
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=NN1CC1CC1	REAL300004715753	0	53	0.0	-54.74	389.93	9.72	-45.02
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=NN1CC1CC1	REAL300004715753	1	53	0.0	-55.10	390.80	9.59	-45.51
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1CCOCC1(C)C	REAL300004715754	0	56	0.0	-47.51	391.37	9.17	-38.34
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1CCOCC1(C)C	REAL300004715754	1	56	0.0	-63.71	379.56	9.19	-54.52
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=CC2=NN=CN21	REAL300004715755	0	48	0.0	-65.75	361.32	9.94	-55.81
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=CC2=NN=CN21	REAL300004715755	1	48	0.0	-62.84	364.37	11.73	-51.11
C=CCOCC(C(=O)N(CCC(=O)[O-])CC1CCC[N@H+]1CC)C(C)(C)C	REAL300004715756	0	62	0.0	-54.13	437.21	10.59	-43.54
C=CCOCC(C(=O)N(CCC(=O)[O-])CC1CCC[N@@H+]1CC)C(C)(C)C	REAL300004715756	1	62	0.0	-47.54	439.30	11.46	-36.08
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=C(C(F)F)C=NN1C	REAL300004715757	0	49	0.0	-56.77	390.52	8.59	-48.18
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=C(C(F)F)C=NN1C	REAL300004715757	1	49	0.0	-51.95	358.33	8.30	-43.65
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC(C)=NN1C1CCC1	REAL300004715758	0	56	0.0	-54.62	415.00	10.34	-44.28
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC(C)=NN1C1CCC1	REAL300004715758	1	56	0.0	-45.90	400.48	10.29	-35.61
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC1OCCCC1(C)C	REAL300004715759	0	59	0.0	-53.19	415.08	10.48	-42.71
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC1OCCCC1(C)C	REAL300004715759	1	59	0.0	-51.82	412.68	10.25	-41.57
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C=CC1=CC=C(Cl)C=C1F	REAL300004715760	0	50	0.0	-50.68	403.43	11.63	-39.05
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C=CC1=CC=C(Cl)C=C1F	REAL300004715760	1	50	0.0	-49.88	403.79	11.93	-37.95
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CN1N=NC(C)=N1	REAL300004715761	0	47	0.0	-56.40	355.42	6.14	-50.26
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CN1N=NC(C)=N1	REAL300004715761	1	47	0.0	-50.05	362.34	7.79	-42.26
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC1=CC2=CC=C(OC)C=C2C=C1	REAL300004715762	0	59	0.0	-51.17	448.82	12.71	-38.46
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC1=CC2=CC=C(OC)C=C2C=C1	REAL300004715762	1	59	0.0	-50.15	442.79	13.25	-36.90
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=C2C=COC2=C1	REAL300004715763	0	49	0.0	-54.86	367.04	9.71	-45.15
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=C2C=COC2=C1	REAL300004715763	1	49	0.0	-54.25	366.60	9.69	-44.56
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)[C@@H]1C[C@H]1C1=CC=NC=C1Cl	REAL300004715764	0	52	0.0	-54.67	408.44	10.61	-44.06
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)[C@@H]1C[C@H]1C1=CC=NC=C1Cl	REAL300004715764	1	52	0.0	-50.42	410.05	11.69	-38.73
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC(C)=C(C)NC1=O	REAL300004715765	0	52	0.0	-62.94	390.12	8.70	-54.24
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC(C)=C(C)NC1=O	REAL300004715765	1	52	0.0	-59.03	392.81	9.02	-50.01
CCN1N=C(C(=O)N(CCC(=O)[O-])CC2CCC[N@@H+]2CC)C=C1C	REAL300004715766	0	52	0.0	-51.20	390.49	10.54	-40.66
CCN1N=C(C(=O)N(CCC(=O)[O-])CC2CCC[N@H+]2CC)C=C1C	REAL300004715766	1	52	0.0	-56.92	396.71	9.79	-47.13
CCCN1C=CC=C1C(=O)N(CCC(=O)[O-])CC1CCC[N@@H+]1CC	REAL300004715767	0	53	0.0	-55.61	386.10	10.48	-45.13
CCCN1C=CC=C1C(=O)N(CCC(=O)[O-])CC1CCC[N@H+]1CC	REAL300004715767	1	53	0.0	-56.71	382.78	10.39	-46.32
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC1=CN(C(C)(C)C)N=C1	REAL300004715768	0	58	0.0	-48.81	436.13	10.96	-37.85
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC1=CN(C(C)(C)C)N=C1	REAL300004715768	1	58	0.0	-54.98	427.68	10.24	-44.74
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC(C)C1=CC=C(F)C(F)=C1	REAL300004715769	0	55	0.0	-50.50	420.87	12.51	-37.99
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC(C)C1=CC=C(F)C(F)=C1	REAL300004715769	1	55	0.0	-56.77	417.69	11.85	-44.92
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC1CC2CC2C1	REAL300004715770	0	53	0.0	-45.44	385.46	11.47	-33.97
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC1CC2CC2C1	REAL300004715770	1	53	0.0	-46.72	383.15	12.02	-34.70
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1CCC2=C(C1)C(C)=NN2	REAL300004715771	0	56	0.0	-45.56	400.11	9.27	-36.29
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1CCC2=C(C1)C(C)=NN2	REAL300004715771	1	56	0.0	-50.37	402.56	10.00	-40.37
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1CCC2=NNC(C)=C2C1	REAL300004715771	1	56	0.0	-51.09	407.74	9.46	-41.63
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1CCC2=NNC(C)=C2C1	REAL300004715771	1	56	0.0	-54.07	402.30	10.00	-44.07
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=C2NC(C3CC3)=NC2=C1	REAL300004715772	0	56	0.0	-60.15	425.51	10.77	-49.38
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=C2NC(C3CC3)=NC2=C1	REAL300004715772	1	56	0.0	-62.46	415.94	11.56	-50.90
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC(S(N)(=O)=O)=CO1	REAL300004715773	0	48	0.0	-60.05	390.75	3.25	-56.80
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC(S(N)(=O)=O)=CO1	REAL300004715773	1	48	0.0	-55.63	382.90	4.10	-51.53
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=C([N+](=O)[O-])C(SC)=C1	REAL300004715774	0	52	0.0	-61.34	407.29	11.17	-50.17
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=C([N+](=O)[O-])C(SC)=C1	REAL300004715774	1	52	0.0	-56.21	408.86	12.16	-44.05
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CN2N=NC=C2C=C1	REAL300004715775	0	48	0.0	-48.50	367.97	8.62	-39.88
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CN2N=NC=C2C=C1	REAL300004715775	1	48	0.0	-61.04	373.53	8.32	-52.72
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=C2C[C@@H](C)O[C@@H](C)C2=NN1	REAL300004715776	0	57	0.0	-56.25	414.58	8.22	-48.03
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=C2C[C@@H](C)O[C@@H](C)C2=NN1	REAL300004715776	1	57	0.0	-58.39	416.37	9.15	-49.24
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=NNC2=C1C[C@@H](C)O[C@H]2C	REAL300004715776	1	57	0.0	-57.43	419.50	8.10	-49.33
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=NNC2=C1C[C@@H](C)O[C@H]2C	REAL300004715776	1	57	0.0	-57.26	420.32	8.27	-48.99
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CCNC1=CN=CN=C1	REAL300004715777	0	52	0.0	-48.99	398.45	8.29	-40.70
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CCNC1=CN=CN=C1	REAL300004715777	1	52	0.0	-52.85	395.99	7.85	-45.00
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC1CC2(CCC2)C1	REAL300004715778	0	56	0.0	-50.78	401.66	11.39	-39.39
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC1CC2(CCC2)C1	REAL300004715778	1	56	0.0	-49.63	407.83	11.76	-37.87
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C[C@@H](O)C1=CC=CC=C1	REAL300004715779	0	53	0.0	-47.86	401.83	9.76	-38.10
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C[C@@H](O)C1=CC=CC=C1	REAL300004715779	1	53	0.0	-49.60	400.75	10.24	-39.36
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=NOC(CF)=C1	REAL300004715780	0	45	0.0	-59.43	357.24	8.91	-50.52
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=NOC(CF)=C1	REAL300004715780	1	45	0.0	-51.06	343.14	8.89	-42.17
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1CCCC(F)(F)CC1	REAL300004715781	0	55	0.0	-51.54	387.55	10.44	-41.10
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1CCCC(F)(F)CC1	REAL300004715781	1	55	0.0	-46.81	382.46	11.28	-35.53
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1CCC2=CC=NN2C1	REAL300004715782	0	53	0.0	-51.66	389.34	9.57	-42.09
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1CCC2=CC=NN2C1	REAL300004715782	1	53	0.0	-62.78	381.41	8.70	-54.08
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=C2C=NSC2=CC=C1	REAL300004715783	0	48	0.0	-51.28	369.50	9.43	-41.85
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=C2C=NSC2=CC=C1	REAL300004715783	1	48	0.0	-47.47	375.87	10.67	-36.80
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)COC1=CN(C)N=C1	REAL300004715784	0	50	0.0	-51.58	387.05	8.86	-42.72
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)COC1=CN(C)N=C1	REAL300004715784	1	50	0.0	-51.40	383.71	9.40	-42.00
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=NC(C2CC2)=NC=C1Cl	REAL300004715785	0	51	0.0	-53.98	405.45	11.42	-42.56
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=NC(C2CC2)=NC=C1Cl	REAL300004715785	1	51	0.0	-54.56	397.59	11.02	-43.54
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=C2C=NN(C)C2=NC(C2CC2)=C1	REAL300004715786	0	58	0.0	-51.65	436.01	10.68	-40.97
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=C2C=NN(C)C2=NC(C2CC2)=C1	REAL300004715786	1	58	0.0	-57.34	437.03	11.83	-45.51
CCC1=NOC(C(=O)N(CCC(=O)[O-])CC2CCC[N@H+]2CC)=C1	REAL300004715787	0	48	0.0	-60.38	365.14	8.50	-51.88
CCC1=NOC(C(=O)N(CCC(=O)[O-])CC2CCC[N@@H+]2CC)=C1	REAL300004715787	1	48	0.0	-50.91	358.13	8.83	-42.08
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C=CC1=CC=NC=C1	REAL300004715788	0	49	0.0	-54.45	376.33	9.32	-45.13
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C=CC1=CC=NC=C1	REAL300004715788	1	49	0.0	-53.24	370.56	9.27	-43.97
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1CC2=CC=CN=C2C1	REAL300004715789	0	52	0.0	-53.68	382.90	9.64	-44.04
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1CC2=CC=CN=C2C1	REAL300004715789	1	52	0.0	-49.69	382.54	10.72	-38.97
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC2=CC(C)=CC(F)=C2N=C1	REAL300004715790	0	54	0.0	-65.00	408.80	10.42	-54.58
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC2=CC(C)=CC(F)=C2N=C1	REAL300004715790	1	54	0.0	-64.30	408.33	10.39	-53.91
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=COC(C2=CN(C)N=C2)=N1	REAL300004715791	0	52	0.0	-64.30	412.38	7.78	-56.52
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=COC(C2=CN(C)N=C2)=N1	REAL300004715791	1	52	0.0	-58.25	405.69	8.56	-49.69
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC2=C(OC)C=CC(C)=C2N1	REAL300004715792	0	57	0.0	-54.70	422.35	10.42	-44.28
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC2=C(OC)C=CC(C)=C2N1	REAL300004715792	1	57	0.0	-54.63	423.21	10.31	-44.32
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC2=CC=C(OC)N=C2C=C1	REAL300004715793	0	55	0.0	-58.60	412.67	8.13	-50.47
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC2=CC=C(OC)N=C2C=C1	REAL300004715793	1	55	0.0	-49.91	411.46	9.40	-40.51
CCCCOC1=CC=C(CC(=O)N(CCC(=O)[O-])CC2CCC[N@@H+]2CC)C=C1	REAL300004715794	0	62	0.0	-48.21	461.80	13.50	-34.71
CCCCOC1=CC=C(CC(=O)N(CCC(=O)[O-])CC2CCC[N@H+]2CC)C=C1	REAL300004715794	1	62	0.0	-47.20	467.89	13.12	-34.08
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC(C(C)(C)C)=CC=N1	REAL300004715795	0	57	0.0	-54.53	423.46	11.88	-42.65
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC(C(C)(C)C)=CC=N1	REAL300004715795	1	57	0.0	-55.09	415.46	11.46	-43.63
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CN=C2SC(C)=CN12	REAL300004715796	0	49	0.0	-45.25	372.40	9.59	-35.66
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CN=C2SC(C)=CN12	REAL300004715796	1	49	0.0	-54.03	378.64	10.69	-43.34
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C(C)C1CCOC1	REAL300004715797	0	53	0.0	-64.12	376.62	8.65	-55.47
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C(C)C1CCOC1	REAL300004715797	1	53	0.0	-52.88	371.94	7.83	-45.05
CCCC(CCC1=CC=CC=C1)C(=O)N(CCC(=O)[O-])CC1CCC[N@@H+]1CC	REAL300004715798	0	64	0.0	-77.44	461.60	13.62	-63.82
CCCC(CCC1=CC=CC=C1)C(=O)N(CCC(=O)[O-])CC1CCC[N@H+]1CC	REAL300004715798	1	64	0.0	-79.15	455.93	13.37	-65.78
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1CCC(C(C)(C)CC)CC1	REAL300004715799	0	67	0.0	-45.38	444.24	12.72	-32.66
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1CCC(C(C)(C)CC)CC1	REAL300004715799	1	67	0.0	-73.88	443.36	12.05	-61.83
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1CCC2(CC(OC)C2)CC1	REAL300004715800	0	63	0.0	-46.64	446.15	11.02	-35.62
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1CCC2(CC(OC)C2)CC1	REAL300004715800	1	63	0.0	-47.11	441.37	11.54	-35.57
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)[C@@H]1CC[C@@H]2C[C@@H]21	REAL300004715801	0	50	0.0	-45.85	363.40	10.65	-35.20
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)[C@@H]1CC[C@@H]2C[C@@H]21	REAL300004715801	1	50	0.0	-46.23	361.15	10.50	-35.73
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1COC2COCC21	REAL300004715802	0	52	0.0	-48.91	377.64	6.82	-42.09
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1COC2COCC21	REAL300004715802	1	52	0.0	-52.69	368.76	5.95	-46.74
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC2=CC(C)=CC=C2N=C1	REAL300004715803	0	54	0.0	-60.53	402.58	10.33	-50.20
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC2=CC(C)=CC=C2N=C1	REAL300004715803	1	54	0.0	-50.01	400.97	11.56	-38.45
CCC(CCC1=CC=CC=C1)C(=O)N(CCC(=O)[O-])CC1CCC[N@@H+]1CC	REAL300004715804	0	61	0.0	-78.84	448.87	13.03	-65.81
CCC(CCC1=CC=CC=C1)C(=O)N(CCC(=O)[O-])CC1CCC[N@H+]1CC	REAL300004715804	1	61	0.0	-78.96	434.42	12.61	-66.35
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=NOC(C2=CN(C)N=N2)=C1	REAL300004715805	0	51	0.0	-61.05	399.44	7.98	-53.07
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=NOC(C2=CN(C)N=N2)=C1	REAL300004715805	1	51	0.0	-51.10	393.47	8.25	-42.85
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CCC1=CC=C2CCOCC2=C1	REAL300004715806	0	60	0.0	-54.06	453.76	11.82	-42.24
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CCC1=CC=C2CCOCC2=C1	REAL300004715806	1	60	0.0	-54.33	445.19	11.43	-42.90
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1CC12CCC(F)(F)CC2	REAL300004715807	0	56	0.0	-51.28	403.56	11.35	-39.93
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1CC12CCC(F)(F)CC2	REAL300004715807	1	56	0.0	-50.61	404.43	12.61	-38.00
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC(C)=CC=N1	REAL300004715808	0	48	0.0	-55.27	368.15	10.21	-45.06
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC(C)=CC=N1	REAL300004715808	1	48	0.0	-55.89	360.16	9.79	-46.10
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=C([N+](=O)[O-])C(N(C)C)=C1	REAL300004715809	0	56	0.0	-60.98	423.91	10.89	-50.09
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=C([N+](=O)[O-])C(N(C)C)=C1	REAL300004715809	1	56	0.0	-55.70	425.80	11.90	-43.80
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC1OCCC1C	REAL300004715810	0	53	0.0	-51.82	381.45	9.03	-42.79
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC1OCCC1C	REAL300004715810	1	53	0.0	-52.16	380.99	8.67	-43.49
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CN=CC(C(C)(C)C)=C1	REAL300004715811	0	57	0.0	-56.87	411.73	9.82	-47.05
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CN=CC(C(C)(C)C)=C1	REAL300004715811	1	57	0.0	-53.93	409.90	10.95	-42.98
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC1CC(OC)C1(C)C	REAL300004715812	0	59	0.0	-47.04	432.40	10.44	-36.60
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC1CC(OC)C1(C)C	REAL300004715812	1	59	0.0	-44.27	416.89	10.28	-33.99
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=NN(C)C(C)=C1	REAL300004715813	0	49	0.0	-56.79	374.90	8.92	-47.87
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=NN(C)C(C)=C1	REAL300004715813	1	49	0.0	-50.71	368.71	9.66	-41.05
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1CCC2(CC2(F)F)C1	REAL300004715814	0	53	0.0	-47.37	396.80	11.40	-35.97
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1CCC2(CC2(F)F)C1	REAL300004715814	1	53	0.0	-47.58	391.15	11.75	-35.83
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1CCCC2C1C2(F)F	REAL300004715815	0	53	0.0	-55.79	384.97	10.60	-45.19
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1CCCC2C1C2(F)F	REAL300004715815	1	53	0.0	-45.28	377.32	10.81	-34.47
C=C1CC2(C1)CC(C(=O)N(CCC(=O)[O-])CC1CCC[N@H+]1CC)C2	REAL300004715816	0	54	0.0	-52.51	399.61	11.24	-41.27
C=C1CC2(C1)CC(C(=O)N(CCC(=O)[O-])CC1CCC[N@@H+]1CC)C2	REAL300004715816	1	54	0.0	-51.48	396.21	11.20	-40.28
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C[C@@H]1OC2=CC=CC=C2[C@@H]1C	REAL300004715817	0	57	0.0	-52.87	422.03	11.88	-40.99
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C[C@@H]1OC2=CC=CC=C2[C@@H]1C	REAL300004715817	1	57	0.0	-53.08	421.60	11.26	-41.82
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=C(C)N(C)N=C1C(F)F	REAL300004715818	0	52	0.0	-60.93	402.36	8.65	-52.28
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=C(C)N(C)N=C1C(F)F	REAL300004715818	1	52	0.0	-51.01	397.28	9.51	-41.50
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC(C2CCCC2)=NN1	REAL300004715819	0	56	0.0	-50.25	404.22	10.60	-39.65
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC(C2CCCC2)=NN1	REAL300004715819	1	56	0.0	-49.05	404.36	10.90	-38.15
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C(C)OC1=CC=CC=C1OC	REAL300004715820	0	57	0.0	-57.36	420.97	10.52	-46.84
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C(C)OC1=CC=CC=C1OC	REAL300004715820	1	57	0.0	-57.47	416.40	10.43	-47.04
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CN1N=CC(Cl)=C1C	REAL300004715821	0	49	0.0	-50.58	390.08	9.59	-40.99
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CN1N=CC(Cl)=C1C	REAL300004715821	1	49	0.0	-55.23	384.60	9.93	-45.30
CCC1=C(C(=O)N(CCC(=O)[O-])CC2CCC[N@H+]2CC)N2C=C(C)SC2=N1	REAL300004715822	0	55	0.0	-62.92	436.12	11.70	-51.22
CCC1=C(C(=O)N(CCC(=O)[O-])CC2CCC[N@@H+]2CC)N2C=C(C)SC2=N1	REAL300004715822	1	55	0.0	-60.14	423.83	12.16	-47.98
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1CCC(C2CCCO2)O1	REAL300004715823	0	58	0.0	-47.85	423.13	9.76	-38.09
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1CCC(C2CCCO2)O1	REAL300004715823	1	58	0.0	-52.95	411.85	10.33	-42.62
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=C2N=NN(C)C2=CC=C1	REAL300004715824	0	51	0.0	-55.22	376.59	7.68	-47.54
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=C2N=NN(C)C2=CC=C1	REAL300004715824	1	51	0.0	-55.34	382.71	7.94	-47.40
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CN=C2OCCCC2=C1	REAL300004715825	0	53	0.0	-62.40	388.99	6.84	-55.56
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CN=C2OCCCC2=C1	REAL300004715825	1	53	0.0	-61.83	388.50	6.80	-55.03
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC(C2=CC=NC=C2)=NO1	REAL300004715826	0	51	0.0	-62.05	403.99	9.31	-52.74
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC(C2=CC=NC=C2)=NO1	REAL300004715826	1	51	0.0	-63.30	394.89	9.02	-54.28
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC2=C(C=C(C)S2)S1	REAL300004715827	0	49	0.0	-47.67	385.42	11.39	-36.28
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC2=C(C=C(C)S2)S1	REAL300004715827	1	49	0.0	-47.67	387.34	11.69	-35.98
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC12CCC(CC1)C2	REAL300004715828	0	56	0.0	-51.98	386.12	10.75	-41.23
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC12CCC(CC1)C2	REAL300004715828	1	56	0.0	-49.44	386.08	11.02	-38.42
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1CC=CC2=CC=CC=C21	REAL300004715829	0	54	0.0	-52.83	396.88	11.93	-40.90
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1CC=CC2=CC=CC=C21	REAL300004715829	1	54	0.0	-53.46	393.09	11.63	-41.83
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC(Cl)=CS1	REAL300004715830	0	43	0.0	-49.50	354.12	9.01	-40.49
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC(Cl)=CS1	REAL300004715830	1	43	0.0	-44.52	347.39	9.87	-34.65
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=C(C)N1	REAL300004715831	0	47	0.0	-50.34	355.60	9.16	-41.18
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=C(C)N1	REAL300004715831	1	47	0.0	-44.60	348.65	9.90	-34.70
CCCOCCCC(=O)N(CCC(=O)[O-])CC1CCC[N@@H+]1CC	REAL300004715832	0	55	0.0	-51.92	408.20	9.14	-42.78
CCCOCCCC(=O)N(CCC(=O)[O-])CC1CCC[N@H+]1CC	REAL300004715832	1	55	0.0	-45.74	412.06	9.93	-35.81
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CN2C=NN=C2C=N1	REAL300004715833	0	47	0.0	-61.10	359.43	10.39	-50.71
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CN2C=NN=C2C=N1	REAL300004715833	1	47	0.0	-52.86	353.36	10.80	-42.06
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=CC2=NC=CC=C12	REAL300004715834	0	51	0.0	-57.64	395.09	10.34	-47.30
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=CC2=NC=CC=C12	REAL300004715834	1	51	0.0	-53.92	382.44	10.90	-43.02
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=C2SC=CC2=CN=C1	REAL300004715835	0	48	0.0	-57.36	366.25	8.62	-48.74
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=C2SC=CC2=CN=C1	REAL300004715835	1	48	0.0	-56.94	370.70	8.85	-48.09
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC(C)C(C)C(C)C	REAL300004715836	0	60	0.0	-51.03	409.00	10.66	-40.37
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC(C)C(C)C(C)C	REAL300004715836	1	60	0.0	-47.20	411.26	12.13	-35.07
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1CC2(CC(OC)C2)C1	REAL300004715837	0	57	0.0	-50.54	410.11	9.44	-41.10
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1CC2(CC(OC)C2)C1	REAL300004715837	1	57	0.0	-48.85	408.65	10.53	-38.32
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC(C)=CC2=C1OCC2	REAL300004715838	0	54	0.0	-54.16	396.16	9.92	-44.24
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC(C)=CC2=C1OCC2	REAL300004715838	1	54	0.0	-43.04	390.13	10.77	-32.27
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC1=CC=CC=C1COC(C)C	REAL300004715839	0	62	0.0	-48.31	464.79	12.65	-35.66
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC1=CC=CC=C1COC(C)C	REAL300004715839	1	62	0.0	-48.49	460.33	13.24	-35.25
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1CCC(C)(C)OC1	REAL300004715840	0	56	0.0	-49.50	395.53	9.35	-40.15
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1CCC(C)(C)OC1	REAL300004715840	1	56	0.0	-50.89	380.45	9.46	-41.43
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC(C2=CC=CC=N2)=NN1	REAL300004715841	0	52	0.0	-57.57	395.40	8.37	-49.20
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC(C2=CC=CC=N2)=NN1	REAL300004715841	1	52	0.0	-50.28	396.11	9.67	-40.61
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=C(C2=CC=CC=N2)S1	REAL300004715842	0	52	0.0	-55.45	403.39	10.12	-45.33
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=C(C2=CC=CC=N2)S1	REAL300004715842	1	52	0.0	-48.69	404.09	11.46	-37.23
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC1(C)CCCO1	REAL300004715843	0	53	0.0	-51.43	375.49	9.17	-42.26
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC1(C)CCCO1	REAL300004715843	1	53	0.0	-52.31	380.83	9.38	-42.93
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1CC1(F)F	REAL300004715844	0	43	0.0	-69.51	329.41	8.31	-61.20
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1CC1(F)F	REAL300004715844	1	43	0.0	-53.44	333.94	8.46	-44.98
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1C(C)(C)C1(F)F	REAL300004715845	0	49	0.0	-52.74	362.33	9.56	-43.18
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1C(C)(C)C1(F)F	REAL300004715845	1	49	0.0	-53.37	369.26	9.96	-43.41
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC2=CC=C(N(C)C)C=C2C=C1	REAL300004715846	0	60	0.0	-55.99	435.45	11.87	-44.12
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC2=CC=C(N(C)C)C=C2C=C1	REAL300004715846	1	60	0.0	-52.02	436.55	13.17	-38.85
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1C(F)(F)C12CCC2	REAL300004715847	0	50	0.0	-56.45	379.93	10.45	-46.00
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1C(F)(F)C12CCC2	REAL300004715847	1	50	0.0	-51.15	381.03	11.61	-39.54
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=C(C)C=C(S(N)(=O)=O)O1	REAL300004715848	0	51	0.0	-67.69	408.80	4.03	-63.66
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=C(C)C=C(S(N)(=O)=O)O1	REAL300004715848	1	51	0.0	-65.76	399.74	3.74	-62.02
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=C(C2CC2(F)F)C=C1	REAL300004715849	0	53	0.0	-49.84	414.05	12.45	-37.39
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=C(C2CC2(F)F)C=C1	REAL300004715849	1	53	0.0	-54.67	401.00	11.60	-43.07
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1CCC2(CC2(F)F)CC1	REAL300004715850	0	56	0.0	-49.04	418.91	12.10	-36.94
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1CCC2(CC2(F)F)CC1	REAL300004715850	1	56	0.0	-52.56	399.49	12.14	-40.42
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1CC2(CC2(F)F)C1	REAL300004715851	0	50	0.0	-45.91	384.29	11.07	-34.84
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1CC2(CC2(F)F)C1	REAL300004715851	1	50	0.0	-46.67	372.33	11.28	-35.39
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CCC1=CC(C)=NN1	REAL300004715852	0	52	0.0	-56.45	394.22	8.39	-48.06
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CCC1=CC(C)=NN1	REAL300004715852	1	52	0.0	-51.53	393.23	9.53	-42.00
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CCC1=NNC(C)=C1	REAL300004715852	1	52	0.0	-51.42	396.54	8.90	-42.52
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CCC1=NNC(C)=C1	REAL300004715852	1	52	0.0	-52.45	393.17	9.54	-42.91
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C(C)CN1C=CN=C1	REAL300004715854	0	52	0.0	-58.15	384.53	10.12	-48.03
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C(C)CN1C=CN=C1	REAL300004715854	1	52	0.0	-58.13	386.95	10.46	-47.67
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CN1N=NC2=CC=CC=C21	REAL300004715855	0	51	0.0	-49.17	396.87	9.35	-39.82
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CN1N=NC2=CC=CC=C21	REAL300004715855	1	51	0.0	-49.26	393.32	9.84	-39.42
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=NC2=CC=CNC2=C1	REAL300004715856	0	49	0.0	-69.79	372.11	8.89	-60.90
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=NC2=CC=CNC2=C1	REAL300004715856	1	49	0.0	-61.51	371.87	10.04	-51.47
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1CCCC2=C1N=CN2C	REAL300004715857	0	56	0.0	-58.58	399.03	11.26	-47.32
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1CCCC2=C1N=CN2C	REAL300004715857	1	56	0.0	-51.45	395.14	12.08	-39.37
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=CN2N=NC=C12	REAL300004715858	0	48	0.0	-65.57	369.35	9.12	-56.45
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=CN2N=NC=C12	REAL300004715858	1	48	0.0	-62.95	361.35	8.16	-54.79
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=C(COC)N1	REAL300004715860	0	51	0.0	-50.30	388.09	8.29	-42.01
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=C(COC)N1	REAL300004715860	1	51	0.0	-44.50	381.19	9.03	-35.47
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=C(C)N(C(C)C(C)C)N=C1	REAL300004715861	0	61	0.0	-60.74	430.56	10.21	-50.53
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=C(C)N(C(C)C(C)C)N=C1	REAL300004715861	1	61	0.0	-59.25	437.40	10.48	-48.77
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC1CC2(CC2)C1	REAL300004715862	0	53	0.0	-45.47	393.49	11.63	-33.84
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC1CC2(CC2)C1	REAL300004715862	1	53	0.0	-46.34	391.31	12.14	-34.20
CCCSC1=CC=CC(C(=O)N(CCC(=O)[O-])CC2CCC[N@@H+]2CC)=C1	REAL300004715863	0	56	0.0	-50.97	422.60	12.00	-38.97
CCCSC1=CC=CC(C(=O)N(CCC(=O)[O-])CC2CCC[N@H+]2CC)=C1	REAL300004715863	1	56	0.0	-53.88	426.90	12.22	-41.66
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC1=CN=CN=C1	REAL300004715864	0	47	0.0	-49.86	363.00	9.17	-40.69
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC1=CN=CN=C1	REAL300004715864	1	47	0.0	-49.82	357.32	9.71	-40.11
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1CCCC2=CC(OC)=CC=C21	REAL300004715865	0	60	0.0	-55.50	428.93	11.06	-44.44
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1CCCC2=CC(OC)=CC=C21	REAL300004715865	1	60	0.0	-63.35	421.58	11.55	-51.80
CCCCSC1=CC=CC(C(=O)N(CCC(=O)[O-])CC2CCC[N@@H+]2CC)=C1	REAL300004715866	0	59	0.0	-50.98	444.10	12.78	-38.20
CCCCSC1=CC=CC(C(=O)N(CCC(=O)[O-])CC2CCC[N@H+]2CC)=C1	REAL300004715866	1	59	0.0	-53.79	448.39	13.00	-40.79
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1CCC2=NC=NC(C)=C2C1	REAL300004715867	0	57	0.0	-56.86	412.66	10.55	-46.31
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1CCC2=NC=NC(C)=C2C1	REAL300004715867	1	57	0.0	-52.62	402.99	11.38	-41.24
CCC(C)CC(C)C(=O)N(CCC(=O)[O-])CC1CCC[N@@H+]1CC	REAL300004715868	0	57	0.0	-45.45	400.32	11.63	-33.82
CCC(C)CC(C)C(=O)N(CCC(=O)[O-])CC1CCC[N@H+]1CC	REAL300004715868	1	57	0.0	-77.69	393.14	10.13	-67.56
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC1=CC(C)=NN1C	REAL300004715869	0	52	0.0	-49.75	395.74	9.42	-40.33
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC1=CC(C)=NN1C	REAL300004715869	1	52	0.0	-51.63	388.63	9.74	-41.89
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC1=CC=CC(OC)=N1	REAL300004715870	0	52	0.0	-49.44	399.18	8.29	-41.15
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC1=CC=CC(OC)=N1	REAL300004715870	1	52	0.0	-55.28	395.51	7.49	-47.79
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1CCC(OC(F)(F)F)CC1	REAL300004715871	0	56	0.0	-46.10	407.98	9.62	-36.48
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1CCC(OC(F)(F)F)CC1	REAL300004715871	1	56	0.0	-52.40	416.95	9.32	-43.08
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC1=CSC(Cl)=C1	REAL300004715872	0	46	0.0	-45.49	380.57	10.86	-34.63
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC1=CSC(Cl)=C1	REAL300004715872	1	46	0.0	-51.56	371.95	9.99	-41.57
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC(C)CC(F)(F)F	REAL300004715873	0	51	0.0	-46.45	386.16	10.53	-35.92
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC(C)CC(F)(F)F	REAL300004715873	1	51	0.0	-47.39	383.02	10.99	-36.40
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1CC12CC(C)(C)C2	REAL300004715874	0	56	0.0	-51.03	404.37	11.32	-39.71
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1CC12CC(C)(C)C2	REAL300004715874	1	56	0.0	-45.95	409.16	12.64	-33.31
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC1CCC2(CCCC2)CC1	REAL300004715875	0	65	0.0	-44.76	451.33	13.72	-31.04
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC1CCC2(CCCC2)CC1	REAL300004715875	1	65	0.0	-45.53	450.26	14.16	-31.37
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1CCCC12CCC2	REAL300004715876	0	56	0.0	-47.36	397.18	11.39	-35.97
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1CCCC12CCC2	REAL300004715876	1	56	0.0	-53.04	385.02	11.05	-41.99
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=CC2=C1OCC2C	REAL300004715877	0	54	0.0	-52.57	402.95	10.72	-41.85
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=CC2=C1OCC2C	REAL300004715877	1	54	0.0	-51.86	401.57	11.14	-40.72
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1CC(C2CCC2)C1	REAL300004715878	0	56	0.0	-51.64	404.36	11.52	-40.12
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1CC(C2CCC2)C1	REAL300004715878	1	56	0.0	-50.34	399.78	11.42	-38.92
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CN=C2CCOCC2=C1	REAL300004715879	0	53	0.0	-62.96	390.68	7.80	-55.16
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CN=C2CCOCC2=C1	REAL300004715879	1	53	0.0	-58.43	388.73	7.56	-50.87
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC1COCC2=CC=CC=C21	REAL300004715880	0	57	0.0	-54.00	416.82	10.47	-43.53
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC1COCC2=CC=CC=C21	REAL300004715880	1	57	0.0	-54.48	408.46	10.04	-44.44
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1CC2=NN=C(C)N2C1	REAL300004715881	0	52	0.0	-55.72	392.88	10.45	-45.27
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1CC2=NN=C(C)N2C1	REAL300004715881	1	52	0.0	-59.75	383.09	10.85	-48.90
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC1CCCCCC1(F)F	REAL300004715882	0	58	0.0	-54.51	408.19	11.23	-43.28
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC1CCCCCC1(F)F	REAL300004715882	1	58	0.0	-55.57	406.76	11.27	-44.30
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)[C@@H]1CC1(F)F	REAL300004715883	0	43	0.0	-48.35	336.24	9.28	-39.07
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)[C@@H]1CC1(F)F	REAL300004715883	1	43	0.0	-53.16	334.50	8.57	-44.59
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)[C@H]1CC1(F)F	REAL300004715884	0	43	0.0	-51.00	333.84	8.87	-42.13
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)[C@H]1CC1(F)F	REAL300004715884	1	43	0.0	-68.59	330.03	8.29	-60.30
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC12CC(C)(C1)OC2	REAL300004715885	0	54	0.0	-52.56	394.71	8.77	-43.79
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC12CC(C)(C1)OC2	REAL300004715885	1	54	0.0	-52.70	391.79	8.79	-43.91
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1CCS(=O)(=O)C(C)C1	REAL300004715886	0	55	0.0	-56.35	411.48	7.24	-49.11
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1CCS(=O)(=O)C(C)C1	REAL300004715886	1	55	0.0	-53.69	395.68	7.41	-46.28
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)[C@@H]1C[C@@H]2CCCCC[C@H]12	REAL300004715887	0	59	0.0	-51.68	405.40	11.47	-40.21
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)[C@@H]1C[C@@H]2CCCCC[C@H]12	REAL300004715887	1	59	0.0	-49.85	397.97	11.35	-38.50
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)[C@]12C[C@H]1[C@H](C)C2	REAL300004715888	0	50	0.0	-51.95	368.71	10.05	-41.90
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)[C@]12C[C@H]1[C@H](C)C2	REAL300004715888	1	50	0.0	-47.14	360.78	11.09	-36.05
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)[C@@H]1C[C@]12CCCC1=CC=CC=C12	REAL300004715889	0	60	0.0	-44.74	427.51	13.83	-30.91
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)[C@@H]1C[C@]12CCCC1=CC=CC=C12	REAL300004715889	1	60	0.0	-53.14	434.22	13.54	-39.60
CCC1=CN2CC(C(=O)N(CCC(=O)[O-])CC3CCC[N@H+]3CC)CCC2=N1	REAL300004715890	0	59	0.0	-51.89	430.68	11.59	-40.30
CCC1=CN2CC(C(=O)N(CCC(=O)[O-])CC3CCC[N@@H+]3CC)CCC2=N1	REAL300004715890	1	59	0.0	-54.21	425.03	12.16	-42.05
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CCC12CCC(CC1)C2	REAL300004715891	0	59	0.0	-51.87	419.99	11.91	-39.96
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CCC12CCC(CC1)C2	REAL300004715891	1	59	0.0	-51.98	412.94	11.64	-40.34
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=C(CC2=CC=CC=C2)C=C1	REAL300004715892	0	59	0.0	-48.78	448.25	14.54	-34.24
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=C(CC2=CC=CC=C2)C=C1	REAL300004715892	1	59	0.0	-49.61	442.46	15.05	-34.56
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CN=CC(N2C=CN=C2)=N1	REAL300004715893	0	51	0.0	-59.46	383.00	10.25	-49.21
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CN=CC(N2C=CN=C2)=N1	REAL300004715893	1	51	0.0	-60.15	381.33	10.22	-49.93
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC1=CC=CC2=C1OC(C)(C)C2	REAL300004715894	0	60	0.0	-51.16	450.63	12.37	-38.79
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC1=CC=CC2=C1OC(C)(C)C2	REAL300004715894	1	60	0.0	-51.54	446.20	12.99	-38.55
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC(OC)=CN=N1	REAL300004715895	0	48	0.0	-60.69	371.48	7.17	-53.52
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC(OC)=CN=N1	REAL300004715895	1	48	0.0	-61.78	362.23	6.83	-54.95
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CCCOC1CCC(C)CC1	REAL300004715896	0	65	0.0	-46.23	471.04	12.40	-33.83
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CCCOC1CCC(C)CC1	REAL300004715896	1	65	0.0	-46.31	467.67	13.03	-33.28
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C(F)C1CCC1	REAL300004715897	0	49	0.0	-51.93	362.18	9.58	-42.35
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C(F)C1CCC1	REAL300004715897	1	49	0.0	-50.54	364.24	10.80	-39.74
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C(F)C1CCOC1	REAL300004715898	0	50	0.0	-53.65	375.30	7.98	-45.67
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C(F)C1CCOC1	REAL300004715898	1	50	0.0	-60.24	368.30	8.75	-51.49
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1CCC(C)(CC)O1	REAL300004715899	0	56	0.0	-54.31	401.31	10.03	-44.28
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1CCC(C)(CC)O1	REAL300004715899	1	56	0.0	-80.79	396.35	9.66	-71.13
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=C2SN=CC2=C1	REAL300004715900	0	48	0.0	-57.69	375.27	9.75	-47.94
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=C2SN=CC2=C1	REAL300004715900	1	48	0.0	-51.22	370.41	10.71	-40.51
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CN([C@@H]2COC[C@@H]2F)N=N1	REAL300004715901	0	53	0.0	-62.61	399.16	6.81	-55.80
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CN([C@@H]2COC[C@@H]2F)N=N1	REAL300004715901	1	53	0.0	-63.95	398.78	6.88	-57.07
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1CC2(CCC2)CO1	REAL300004715902	0	54	0.0	-53.53	389.29	9.73	-43.80
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1CC2(CCC2)CO1	REAL300004715902	1	54	0.0	-50.56	381.24	10.54	-40.02
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=NC2=NC=CN2C=C1	REAL300004715903	0	48	0.0	-72.52	373.27	12.44	-60.08
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=NC2=NC=CN2C=C1	REAL300004715903	1	48	0.0	-63.12	366.11	13.15	-49.97
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC1CCCCC1(F)F	REAL300004715904	0	55	0.0	-51.75	397.47	10.91	-40.84
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC1CCCCC1(F)F	REAL300004715904	1	55	0.0	-55.45	398.32	10.94	-44.51
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=C(C2=CC=NN2C)C=C1	REAL300004715905	0	56	0.0	-53.02	428.14	11.20	-41.82
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=C(C2=CC=NN2C)C=C1	REAL300004715905	1	56	0.0	-55.66	414.82	10.33	-45.33
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1CC2(CC(F)C2)C1	REAL300004715906	0	53	0.0	-55.52	388.09	10.60	-44.92
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1CC2(CC(F)C2)C1	REAL300004715906	1	53	0.0	-52.05	385.88	10.62	-41.43
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C12CC(C1)OC2	REAL300004715907	0	48	0.0	-56.85	336.02	6.56	-50.29
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C12CC(C1)OC2	REAL300004715907	1	48	0.0	-55.04	338.08	6.80	-48.24
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C12CCC(C1)S(=O)(=O)CC2	REAL300004715908	0	56	0.0	-57.46	392.37	6.45	-51.01
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C12CCC(C1)S(=O)(=O)CC2	REAL300004715908	1	56	0.0	-52.98	397.21	7.03	-45.95
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1CCCC2=NC=CC=C21	REAL300004715909	0	55	0.0	-55.60	392.27	10.25	-45.35
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1CCCC2=NC=CC=C21	REAL300004715909	1	55	0.0	-56.42	400.00	10.20	-46.22
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CCC1=C(F)C=CC=C1Cl	REAL300004715910	0	52	0.0	-45.97	415.11	12.59	-33.38
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CCC1=C(F)C=CC=C1Cl	REAL300004715910	1	52	0.0	-48.07	410.76	13.05	-35.02
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CN(C)C2=CC=C(Cl)C=C12	REAL300004715911	0	53	0.0	-49.98	417.24	11.92	-38.06
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CN(C)C2=CC=C(Cl)C=C12	REAL300004715911	1	53	0.0	-49.98	416.90	13.07	-36.91
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=C(CCF)C=C1	REAL300004715912	0	52	0.0	-47.30	395.63	11.68	-35.62
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=C(CCF)C=C1	REAL300004715912	1	52	0.0	-48.47	389.20	12.17	-36.30
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1CC2=CSC=C2C1	REAL300004715913	0	50	0.0	-54.07	372.80	10.05	-44.02
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1CC2=CSC=C2C1	REAL300004715913	1	50	0.0	-51.45	373.44	10.32	-41.13
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC2=CN=NN2C=C1	REAL300004715914	0	48	0.0	-60.30	365.52	8.17	-52.13
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC2=CN=NN2C=C1	REAL300004715914	1	48	0.0	-53.28	361.02	9.17	-44.11
CCC1=CC=CC(CC)=C1CC(=O)N(CCC(=O)[O-])CC1CCC[N@H+]1CC	REAL300004715915	0	61	0.0	-52.72	439.41	12.92	-39.80
CCC1=CC=CC(CC)=C1CC(=O)N(CCC(=O)[O-])CC1CCC[N@@H+]1CC	REAL300004715915	1	61	0.0	-64.04	431.69	13.98	-50.06
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1CCCC(C)(C)CC1	REAL300004715916	0	61	0.0	-52.04	410.25	11.16	-40.88
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1CCCC(C)(C)CC1	REAL300004715916	1	61	0.0	-47.70	405.75	12.12	-35.58
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)[C@H]1CC[C@@H](C(C)C)CC1	REAL300004715917	0	61	0.0	-51.18	412.49	11.41	-39.77
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)[C@H]1CC[C@@H](C(C)C)CC1	REAL300004715917	1	61	0.0	-74.93	416.74	11.42	-63.51
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=C(OCC(F)F)C=C1	REAL300004715918	0	53	0.0	-48.45	409.95	10.61	-37.84
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=C(OCC(F)F)C=C1	REAL300004715918	1	53	0.0	-60.34	412.63	10.31	-50.03
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CN2C=C(C)N=C2C=C1	REAL300004715919	0	52	0.0	-59.46	387.37	10.44	-49.02
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CN2C=C(C)N=C2C=C1	REAL300004715919	1	52	0.0	-58.92	387.68	10.49	-48.43
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=C2C=CNC2=NC(C)=N1	REAL300004715920	0	51	0.0	-59.44	391.60	10.26	-49.18
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=C2C=CNC2=NC(C)=N1	REAL300004715920	1	51	0.0	-60.01	383.96	9.86	-50.15
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC1=CC=CC(OCC2CC2)=C1	REAL300004715921	0	60	0.0	-46.40	456.57	13.12	-33.28
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC1=CC=CC(OCC2CC2)=C1	REAL300004715921	1	60	0.0	-53.87	447.95	12.24	-41.63
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC2=CC=CC=C2C([N+](=O)[O-])=C1	REAL300004715922	0	54	0.0	-67.47	399.62	12.16	-55.31
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC2=CC=CC=C2C([N+](=O)[O-])=C1	REAL300004715922	1	54	0.0	-67.81	410.04	12.19	-55.62
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1CCOC2(CCCCC2)C1	REAL300004715923	0	63	0.0	-51.36	433.96	10.66	-40.70
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1CCOC2(CCCCC2)C1	REAL300004715923	1	63	0.0	-52.21	435.32	10.75	-41.46
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1CC1C1=CN(C(C)C)N=C1	REAL300004715924	0	59	0.0	-55.28	436.67	10.94	-44.34
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1CC1C1=CN(C(C)C)N=C1	REAL300004715924	1	59	0.0	-57.18	444.21	11.14	-46.04
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)[C@H]1CCO[C@H]1C	REAL300004715925	0	50	0.0	-50.39	360.64	8.04	-42.35
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)[C@H]1CCO[C@H]1C	REAL300004715925	1	50	0.0	-80.69	355.42	7.15	-73.54
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC1COC(C)(C)C1	REAL300004715926	0	56	0.0	-48.19	406.05	10.35	-37.84
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC1COC(C)(C)C1	REAL300004715926	1	56	0.0	-51.55	405.80	9.07	-42.48
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC1CC2(CCC2)CO1	REAL300004715927	0	57	0.0	-52.92	405.77	10.01	-42.91
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC1CC2(CCC2)CO1	REAL300004715927	1	57	0.0	-53.24	412.60	10.38	-42.86
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC(F)=C(F)C(OC)=C1	REAL300004715928	0	50	0.0	-62.71	385.53	9.08	-53.63
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC(F)=C(F)C(OC)=C1	REAL300004715928	1	50	0.0	-58.77	381.44	8.79	-49.98
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC(OC)=CC2=CC=CN=C21	REAL300004715929	0	55	0.0	-58.38	416.03	9.76	-48.62
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC(OC)=CC2=CC=CN=C21	REAL300004715929	1	55	0.0	-61.41	417.49	9.52	-51.89
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=CC(C2=NNC=C2)=C1	REAL300004715930	0	53	0.0	-57.78	402.46	9.56	-48.22
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=CC(C2=NNC=C2)=C1	REAL300004715930	1	53	0.0	-55.17	398.31	9.38	-45.79
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=NNC2=C(C)C=CC=C12	REAL300004715931	0	52	0.0	-49.75	391.81	10.51	-39.24
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=NNC2=C(C)C=CC=C12	REAL300004715931	1	52	0.0	-57.49	391.18	9.67	-47.82
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=C2C=CC=C(C)C2=NN1	REAL300004715931	1	52	0.0	-61.37	405.21	9.41	-51.96
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=C2C=CC=C(C)C2=NN1	REAL300004715931	1	52	0.0	-47.76	381.10	9.82	-37.94
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1CCC2(CCOCC2)O1	REAL300004715932	0	58	0.0	-53.62	408.96	8.50	-45.12
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1CCC2(CCOCC2)O1	REAL300004715932	1	58	0.0	-50.56	407.29	9.69	-40.87
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1CCC2(CCC2)O1	REAL300004715933	0	54	0.0	-54.45	393.04	10.09	-44.36
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1CCC2(CCC2)O1	REAL300004715933	1	54	0.0	-54.56	391.32	10.01	-44.55
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1CCCC(C)CC1	REAL300004715934	0	58	0.0	-75.66	400.38	10.76	-64.90
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1CCCC(C)CC1	REAL300004715934	1	58	0.0	-47.53	395.38	11.95	-35.58
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C(C)C1=CC=CC2=CC=CC=C21	REAL300004715935	0	58	0.0	-54.85	421.05	12.94	-41.91
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C(C)C1=CC=CC2=CC=CC=C21	REAL300004715935	1	58	0.0	-76.09	424.21	12.91	-63.18
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C(C)C1=CC=CC=C1Cl	REAL300004715936	0	52	0.0	-51.65	397.59	12.13	-39.52
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C(C)C1=CC=CC=C1Cl	REAL300004715936	1	52	0.0	-51.07	392.88	12.39	-38.68
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=CC(CC2=CC=CC=N2)=C1	REAL300004715937	0	58	0.0	-59.23	440.80	12.20	-47.03
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=CC(CC2=CC=CC=N2)=C1	REAL300004715937	1	58	0.0	-51.01	435.44	13.18	-37.83
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)[C@@H]1C[C@H]1C(C)(F)F	REAL300004715938	0	49	0.0	-54.83	375.46	9.88	-44.95
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)[C@@H]1C[C@H]1C(C)(F)F	REAL300004715938	1	49	0.0	-54.63	368.74	9.77	-44.86
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=COC2=C(F)C=C(Cl)C=C12	REAL300004715939	0	49	0.0	-53.24	388.36	10.33	-42.91
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=COC2=C(F)C=C(Cl)C=C12	REAL300004715939	1	49	0.0	-58.89	377.46	10.90	-47.99
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C(C)N1C=CC(C2CC2)=N1	REAL300004715940	0	56	0.0	-59.54	416.13	10.19	-49.35
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C(C)N1C=CC(C2CC2)=N1	REAL300004715940	1	56	0.0	-54.64	416.21	11.29	-43.35
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=NOC(C2=CC=CC=C2C)=C1	REAL300004715941	0	55	0.0	-58.79	429.00	12.33	-46.46
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=NOC(C2=CC=CC=C2C)=C1	REAL300004715941	1	55	0.0	-53.12	421.09	13.15	-39.97
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC(C2CCC2)=NO1	REAL300004715942	0	52	0.0	-59.87	396.48	10.06	-49.81
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC(C2CCC2)=NO1	REAL300004715942	1	52	0.0	-50.89	382.24	10.04	-40.85
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C(F)(F)C1=CSC(C)=C1	REAL300004715943	0	49	0.0	-48.44	392.61	10.91	-37.53
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C(F)(F)C1=CSC(C)=C1	REAL300004715943	1	49	0.0	-50.51	385.87	11.44	-39.07
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C(F)(F)C1=CN(C)N=C1	REAL300004715944	0	49	0.0	-52.72	384.23	8.93	-43.79
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C(F)(F)C1=CN(C)N=C1	REAL300004715944	1	49	0.0	-59.49	374.16	8.15	-51.34
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)[C@@H]1C[C@@H]1C(F)F	REAL300004715945	0	46	0.0	-46.39	347.81	9.89	-36.50
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)[C@@H]1C[C@@H]1C(F)F	REAL300004715945	1	46	0.0	-53.08	345.49	9.25	-43.83
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C[C@H](C)C1=CC=C(C)C(OC)=C1	REAL300004715946	0	62	0.0	-49.14	457.77	12.44	-36.70
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C[C@H](C)C1=CC=C(C)C(OC)=C1	REAL300004715946	1	62	0.0	-50.06	452.17	13.02	-37.04
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)[C@@H]1C[C@H]1C1=CC=NN1CC(C)C	REAL300004715947	0	62	0.0	-56.67	464.05	11.83	-44.84
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)[C@@H]1C[C@H]1C1=CC=NN1CC(C)C	REAL300004715947	1	62	0.0	-54.80	463.94	12.10	-42.70
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)[C@@H]1C[C@H]1C1=CN(CC(C)C)N=C1	REAL300004715948	0	62	0.0	-57.14	466.68	12.11	-45.03
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)[C@@H]1C[C@H]1C1=CN(CC(C)C)N=C1	REAL300004715948	1	62	0.0	-51.41	463.32	13.31	-38.10
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1CC2CCCCCCC21	REAL300004715949	0	62	0.0	-51.46	416.36	11.84	-39.62
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1CC2CCCCCCC21	REAL300004715949	1	62	0.0	-49.56	413.45	11.76	-37.80
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1CCCC2(CCC2)C1	REAL300004715950	0	59	0.0	-47.80	417.41	12.18	-35.62
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1CCCC2(CCC2)C1	REAL300004715950	1	59	0.0	-46.83	408.88	12.47	-34.36
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=CC2=C1COC2	REAL300004715951	0	51	0.0	-52.52	379.22	9.75	-42.77
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=CC2=C1COC2	REAL300004715951	1	51	0.0	-42.19	366.91	9.01	-33.18
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1CCSC(C)C1	REAL300004715952	0	53	0.0	-52.56	388.15	10.27	-42.29
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1CCSC(C)C1	REAL300004715952	1	53	0.0	-49.23	385.14	11.33	-37.90
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=NN2CC3(CC3)CC2=C1	REAL300004715953	0	54	0.0	-58.40	411.32	10.60	-47.80
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=NN2CC3(CC3)CC2=C1	REAL300004715953	1	54	0.0	-59.08	403.31	10.23	-48.85
CCCCC[C@@H](O)CC(=O)N(CCC(=O)[O-])CC1CCC[N@@H+]1CC	REAL300004715954	0	58	0.0	-46.02	422.68	10.37	-35.65
CCCCC[C@@H](O)CC(=O)N(CCC(=O)[O-])CC1CCC[N@H+]1CC	REAL300004715954	1	58	0.0	-45.63	430.19	9.74	-35.89
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC1CCS(=O)(=O)CC1	REAL300004715955	0	55	0.0	-58.60	410.38	7.10	-51.50
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC1CCS(=O)(=O)CC1	REAL300004715955	1	55	0.0	-56.37	407.18	7.93	-48.44
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=C(C)N=C2C=CC=CN21	REAL300004715956	0	52	0.0	-62.96	407.01	11.20	-51.76
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=C(C)N=C2C=CC=CN21	REAL300004715956	1	52	0.0	-61.36	389.50	11.30	-50.06
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CCC1CC(OC)C1	REAL300004715957	0	56	0.0	-42.83	406.78	9.72	-33.11
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CCC1CC(OC)C1	REAL300004715957	1	56	0.0	-53.64	407.95	9.28	-44.36
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=NC(CC(C)C)=N1	REAL300004715958	0	56	0.0	-48.41	414.23	11.77	-36.64
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=NC(CC(C)C)=N1	REAL300004715958	1	56	0.0	-55.65	415.54	10.82	-44.83
CCC1=C(C)C(C(=O)N(CCC(=O)[O-])CC2CCC[N@H+]2CC)=NO1	REAL300004715959	0	51	0.0	-59.04	389.34	10.16	-48.88
CCC1=C(C)C(C(=O)N(CCC(=O)[O-])CC2CCC[N@@H+]2CC)=NO1	REAL300004715959	1	51	0.0	-59.40	382.15	9.78	-49.62
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C(F)(F)C1=CC(F)=CC=C1C	REAL300004715960	0	52	0.0	-49.96	394.73	11.76	-38.20
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C(F)(F)C1=CC(F)=CC=C1C	REAL300004715960	1	52	0.0	-50.31	390.29	12.02	-38.29
CCC1=CC=CC=C1C(F)(F)C(=O)N(CCC(=O)[O-])CC1CCC[N@H+]1CC	REAL300004715961	0	55	0.0	-48.95	411.04	12.09	-36.86
CCC1=CC=CC=C1C(F)(F)C(=O)N(CCC(=O)[O-])CC1CCC[N@@H+]1CC	REAL300004715961	1	55	0.0	-47.68	400.32	12.40	-35.28
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC1=C2NC=CC=C2N=C1	REAL300004715962	0	52	0.0	-63.81	399.91	9.49	-54.32
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC1=C2NC=CC=C2N=C1	REAL300004715962	1	52	0.0	-53.93	394.17	9.90	-44.03
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC1=CNC2=C(OC)C=CC=C12	REAL300004715963	0	57	0.0	-48.85	432.16	10.54	-38.31
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC1=CNC2=C(OC)C=CC=C12	REAL300004715963	1	57	0.0	-52.61	431.42	11.13	-41.48
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CN1C=NC=N1	REAL300004715964	0	45	0.0	-55.29	346.89	9.63	-45.66
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CN1C=NC=N1	REAL300004715964	1	45	0.0	-54.52	347.45	10.55	-43.97
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC(C)(O)COC	REAL300004715965	0	53	0.0	-48.24	392.64	6.64	-41.60
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC(C)(O)COC	REAL300004715965	1	53	0.0	-50.61	387.46	7.52	-43.09
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC2=C(Cl)C=C(F)C=C2N1	REAL300004715966	0	50	0.0	-51.72	394.64	11.03	-40.69
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC2=C(Cl)C=C(F)C=C2N1	REAL300004715966	1	50	0.0	-51.76	395.45	10.91	-40.85
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=C(C)C2=C(CCCC2)N1	REAL300004715967	0	57	0.0	-51.39	414.71	11.68	-39.71
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=C(C)C2=C(CCCC2)N1	REAL300004715967	1	57	0.0	-57.84	417.21	11.54	-46.30
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC(CC2CCC2)=CN1	REAL300004715968	0	57	0.0	-49.81	425.28	12.13	-37.68
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC(CC2CCC2)=CN1	REAL300004715968	1	57	0.0	-43.82	418.18	12.87	-30.95
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C=CC1=NC(C)=C(C)N1	REAL300004715969	0	53	0.0	-61.52	405.25	9.11	-52.41
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C=CC1=NC(C)=C(C)N1	REAL300004715969	1	53	0.0	-61.21	405.61	9.42	-51.79
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C=CC1=NC(C)=CN1	REAL300004715970	0	50	0.0	-61.77	385.53	8.59	-53.18
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C=CC1=NC(C)=CN1	REAL300004715970	1	50	0.0	-61.36	385.89	8.90	-52.46
CCC1=C(C(=O)N(CCC(=O)[O-])CC2CCC[N@H+]2CC)C=CS1	REAL300004715971	0	49	0.0	-51.71	375.07	10.22	-41.49
CCC1=C(C(=O)N(CCC(=O)[O-])CC2CCC[N@@H+]2CC)C=CS1	REAL300004715971	1	49	0.0	-56.66	377.26	11.16	-45.50
CCCCN1C=C(C(=O)N(CCC(=O)[O-])CC2CCC[N@@H+]2CC)N=N1	REAL300004715973	0	54	0.0	-55.33	401.33	9.38	-45.95
CCCCN1C=C(C(=O)N(CCC(=O)[O-])CC2CCC[N@H+]2CC)N=N1	REAL300004715973	1	54	0.0	-56.16	407.02	9.92	-46.24
CCCC1=CC(C(=O)N(CCC(=O)[O-])CC2CCC[N@@H+]2CC)=NN1C	REAL300004715974	0	55	0.0	-49.82	411.54	11.16	-38.66
CCCC1=CC(C(=O)N(CCC(=O)[O-])CC2CCC[N@H+]2CC)=NN1C	REAL300004715974	1	55	0.0	-55.70	418.47	10.45	-45.25
CCCC1=NN(C)C(C(=O)N(CCC(=O)[O-])CC2CCC[N@@H+]2CC)=C1	REAL300004715975	0	55	0.0	-49.72	400.32	10.47	-39.25
CCCC1=NN(C)C(C(=O)N(CCC(=O)[O-])CC2CCC[N@H+]2CC)=C1	REAL300004715975	1	55	0.0	-56.37	401.03	9.36	-47.01
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=C2CCCCC2=NNC1=O	REAL300004715977	0	55	0.0	-62.66	398.07	7.08	-55.58
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=C2CCCCC2=NNC1=O	REAL300004715977	1	55	0.0	-59.68	402.19	8.23	-51.45
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=NOC(CC(C)C)=C1	REAL300004715978	0	54	0.0	-58.28	412.26	10.88	-47.40
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=NOC(CC(C)C)=C1	REAL300004715978	1	54	0.0	-49.23	397.98	10.86	-38.37
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CN=C(C2CCOCC2)S1	REAL300004715979	0	56	0.0	-46.10	419.32	8.96	-37.14
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CN=C(C2CCOCC2)S1	REAL300004715979	1	56	0.0	-45.44	423.69	9.28	-36.16
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CN2C(=CN=C2C)C=C1	REAL300004715980	1	52	0.0	-56.61	388.26	10.62	-45.99
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CN2C(=CN=C2C)C=C1	REAL300004715980	1	52	0.0	-56.11	387.47	10.57	-45.54
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1CCC2=NC(C)=CN2C1	REAL300004715981	0	56	0.0	-54.14	412.37	11.05	-43.09
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1CCC2=NC(C)=CN2C1	REAL300004715981	1	56	0.0	-54.50	403.59	11.40	-43.10
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CN=C2COCCC2=C1	REAL300004715982	0	53	0.0	-60.26	393.14	7.79	-52.47
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CN=C2COCCC2=C1	REAL300004715982	1	53	0.0	-53.48	388.91	8.79	-44.69
CCC1=CC([N+](=O)[O-])=CC=C1C(=O)N(CCC(=O)[O-])CC1CCC[N@H+]1CC	REAL300004715983	0	54	0.0	-57.90	410.46	11.48	-46.42
CCC1=CC([N+](=O)[O-])=CC=C1C(=O)N(CCC(=O)[O-])CC1CCC[N@@H+]1CC	REAL300004715983	1	54	0.0	-57.88	411.02	11.48	-46.40
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=NN(CC(F)(F)F)C(C)=C1	REAL300004715984	0	52	0.0	-56.79	414.80	10.16	-46.63
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=NN(CC(F)(F)F)C(C)=C1	REAL300004715984	1	52	0.0	-53.72	408.59	10.89	-42.83
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CN(C)C2=C(Cl)C=CC=C12	REAL300004715985	0	53	0.0	-51.20	411.70	11.72	-39.48
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CN(C)C2=C(Cl)C=CC=C12	REAL300004715985	1	53	0.0	-52.84	412.06	12.77	-40.07
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=NOC(C2CC2)=C1C	REAL300004715986	0	52	0.0	-59.46	399.91	10.96	-48.50
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=NOC(C2CC2)=C1C	REAL300004715986	1	52	0.0	-60.72	390.87	10.67	-50.05
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=NOC(C2=CC=CC=C2)=C1C	REAL300004715987	0	55	0.0	-60.14	427.53	12.38	-47.76
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=NOC(C2=CC=CC=C2)=C1C	REAL300004715987	1	55	0.0	-60.39	420.53	12.02	-48.37
CCC1=CC=NC(C(=O)N(CCC(=O)[O-])CC2CCC[N@H+]2CC)=C1	REAL300004715988	0	51	0.0	-54.93	389.63	10.97	-43.96
CCC1=CC=NC(C(=O)N(CCC(=O)[O-])CC2CCC[N@@H+]2CC)=C1	REAL300004715988	1	51	0.0	-55.49	381.64	10.55	-44.94
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C12CC(C(F)(F)F)(C1)CO2	REAL300004715989	0	51	0.0	-55.11	390.06	9.13	-45.98
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C12CC(C(F)(F)F)(C1)CO2	REAL300004715989	1	51	0.0	-55.84	390.82	9.06	-46.78
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C=CC1=CN=CC(F)=C1	REAL300004715990	0	49	0.0	-54.82	381.13	9.42	-45.40
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C=CC1=CN=CC(F)=C1	REAL300004715990	1	49	0.0	-53.68	382.87	9.67	-44.01
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CN=CC(N2C=CC=N2)=N1	REAL300004715991	0	51	0.0	-52.61	393.85	9.45	-43.16
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CN=CC(N2C=CC=N2)=N1	REAL300004715991	1	51	0.0	-53.43	382.81	9.20	-44.23
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC(F)=CC2=CN=CC=C21	REAL300004715992	0	51	0.0	-57.29	391.51	10.04	-47.25
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC(F)=CC2=CN=CC=C21	REAL300004715992	1	51	0.0	-56.99	390.38	9.98	-47.01
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=C(C2=CN=NN2C)C=C1	REAL300004715993	0	55	0.0	-54.68	421.02	9.95	-44.73
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=C(C2=CN=NN2C)C=C1	REAL300004715993	1	55	0.0	-58.01	409.12	9.14	-48.87
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC2=NNN=C2C(C)=C1	REAL300004715994	0	51	0.0	-59.07	380.52	7.18	-51.89
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC2=NNN=C2C(C)=C1	REAL300004715994	1	51	0.0	-58.34	380.81	7.24	-51.10
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=NC=C2C=CSC2=C1	REAL300004715995	0	48	0.0	-55.21	374.53	10.63	-44.58
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=NC=C2C=CSC2=C1	REAL300004715995	1	48	0.0	-45.32	369.50	10.91	-34.41
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC1=CC(C(F)(F)F)=NN1C	REAL300004715996	0	52	0.0	-49.17	414.97	9.81	-39.36
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC1=CC(C(F)(F)F)=NN1C	REAL300004715996	1	52	0.0	-52.88	408.06	10.15	-42.73
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC1CC(C)OC1C	REAL300004715997	0	56	0.0	-43.94	400.08	9.47	-34.47
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC1CC(C)OC1C	REAL300004715997	1	56	0.0	-50.88	401.13	9.04	-41.84
CCC1=CN2CCC(C(=O)N(CCC(=O)[O-])CC3CCC[N@H+]3CC)CC2=N1	REAL300004715998	0	59	0.0	-52.51	431.88	11.81	-40.70
CCC1=CN2CCC(C(=O)N(CCC(=O)[O-])CC3CCC[N@@H+]3CC)CC2=N1	REAL300004715998	1	59	0.0	-53.29	418.18	11.96	-41.33
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC1CCCC2CCCCC12	REAL300004715999	0	65	0.0	-51.97	441.04	12.61	-39.36
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC1CCCC2CCCCC12	REAL300004715999	1	65	0.0	-51.74	439.71	12.79	-38.95
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=COC(Cl)=C1	REAL300004716000	0	43	0.0	-51.91	336.80	8.01	-43.90
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=COC(Cl)=C1	REAL300004716000	1	43	0.0	-54.52	338.49	8.16	-46.36
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CSC2=CC=CC(OC)=C12	REAL300004716001	0	53	0.0	-57.76	404.45	11.42	-46.34
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CSC2=CC=CC(OC)=C12	REAL300004716001	1	53	0.0	-55.37	400.62	11.42	-43.95
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=C2C=CC=CC2=NS1	REAL300004716002	0	48	0.0	-57.14	362.67	8.81	-48.33
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=C2C=CC=CC2=NS1	REAL300004716002	1	48	0.0	-58.38	368.33	9.26	-49.12
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=C(C)C=C(F)S1	REAL300004716003	0	46	0.0	-54.85	344.58	8.58	-46.27
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=C(C)C=C(F)S1	REAL300004716003	1	46	0.0	-54.78	350.75	9.00	-45.78
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)[C@@H]1[C@H](C(F)F)C1(C)C	REAL300004716004	0	52	0.0	-50.81	373.85	9.89	-40.92
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)[C@@H]1[C@H](C(F)F)C1(C)C	REAL300004716004	1	52	0.0	-49.57	383.32	11.52	-38.05
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=C2N=NN(C)C2=CC=C1	REAL300004716005	0	51	0.0	-55.22	376.59	7.68	-47.54
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=C2N=NN(C)C2=CC=C1	REAL300004716005	1	51	0.0	-55.34	382.71	7.94	-47.40
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC(C2CC2)=CC=N1	REAL300004716006	0	52	0.0	-54.71	396.11	11.64	-43.07
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC(C2CC2)=CC=N1	REAL300004716006	1	52	0.0	-45.41	382.03	11.62	-33.79
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CN=C(OC)N=C1C	REAL300004716007	0	51	0.0	-61.70	381.54	4.51	-57.19
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CN=C(OC)N=C1C	REAL300004716007	1	51	0.0	-60.14	386.17	4.68	-55.46
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C(C)CC1=CC=NC=C1	REAL300004716008	0	54	0.0	-74.26	387.77	9.25	-65.01
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C(C)CC1=CC=NC=C1	REAL300004716008	1	54	0.0	-55.15	392.76	9.70	-45.45
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1C2C3CC1CC32	REAL300004716009	0	51	0.0	-51.82	362.81	10.39	-41.43
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1C2C3CC1CC32	REAL300004716009	1	51	0.0	-79.94	355.73	9.96	-69.98
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1CC(N2C=CN=C2)C1	REAL300004716010	0	53	0.0	-60.35	391.77	10.76	-49.59
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1CC(N2C=CN=C2)C1	REAL300004716010	1	53	0.0	-56.57	389.88	11.70	-44.87
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1CCCN2C=NN=C12	REAL300004716011	0	52	0.0	-62.36	388.08	11.17	-51.19
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1CCCN2C=NN=C12	REAL300004716011	1	52	0.0	-65.00	377.02	11.53	-53.47
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CN=NC(C)=C1	REAL300004716012	0	47	0.0	-60.79	351.83	7.07	-53.72
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CN=NC(C)=C1	REAL300004716012	1	47	0.0	-60.38	360.66	7.36	-53.02
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C(O)C1=CC=CC(C)=C1	REAL300004716013	0	53	0.0	-54.26	393.08	8.86	-45.40
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C(O)C1=CC=CC(C)=C1	REAL300004716013	1	53	0.0	-52.63	388.19	8.69	-43.94
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC2=C(CCCC2=O)N1	REAL300004716014	0	53	0.0	-51.96	399.96	10.14	-41.82
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC2=C(CCCC2=O)N1	REAL300004716014	1	53	0.0	-45.04	391.52	10.97	-34.07
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=COC(CN2C=CC=N2)=C1	REAL300004716015	0	53	0.0	-57.01	404.56	9.43	-47.58
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=COC(CN2C=CC=N2)=C1	REAL300004716015	1	53	0.0	-60.56	405.72	9.39	-51.17
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C(O)CC1=CC=CC=C1	REAL300004716016	0	53	0.0	-55.79	399.48	9.14	-46.65
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C(O)CC1=CC=CC=C1	REAL300004716016	1	53	0.0	-52.57	386.68	9.81	-42.76
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=C2NCCCN2N=C1	REAL300004716017	0	52	0.0	-60.07	376.59	6.79	-53.28
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=C2NCCCN2N=C1	REAL300004716017	1	52	0.0	-58.82	377.88	6.90	-51.92
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CN(C)C(C)=C1	REAL300004716018	0	50	0.0	-52.11	365.96	9.41	-42.70
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CN(C)C(C)=C1	REAL300004716018	1	50	0.0	-50.46	369.88	10.86	-39.60
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CNC(C2=CC=CC=C2)=C1	REAL300004716019	0	54	0.0	-51.63	397.43	10.64	-40.99
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CNC(C2=CC=CC=C2)=C1	REAL300004716019	1	54	0.0	-51.82	402.43	10.73	-41.09
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C(O)C1CCC(C(C)(C)C)CC1	REAL300004716020	0	68	0.0	-53.54	456.16	10.29	-43.25
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C(O)C1CCC(C(C)(C)C)CC1	REAL300004716020	1	68	0.0	-53.55	462.92	10.53	-43.02
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CCC(=O)C1=CC=C(Cl)C=C1	REAL300004716021	0	54	0.0	-53.23	431.88	12.46	-40.77
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CCC(=O)C1=CC=C(Cl)C=C1	REAL300004716021	1	54	0.0	-57.65	429.42	12.02	-45.63
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC1=CN=NS1	REAL300004716022	0	44	0.0	-49.52	352.30	7.96	-41.56
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)CC1=CN=NS1	REAL300004716022	1	44	0.0	-51.18	347.70	8.41	-42.77
CCOC1=C(C(=O)N(CCC(=O)[O-])CC2CCC[N@@H+]2CC)C=CS1	REAL300004716023	0	50	0.0	-59.94	390.87	10.11	-49.83
CCOC1=C(C(=O)N(CCC(=O)[O-])CC2CCC[N@H+]2CC)C=CS1	REAL300004716023	1	50	0.0	-53.10	383.46	9.49	-43.61
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=C2NC=CC2=CC(F)=C1	REAL300004716024	0	50	0.0	-58.61	383.33	9.94	-48.67
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=C2NC=CC2=CC(F)=C1	REAL300004716024	1	50	0.0	-57.27	383.51	10.57	-46.70
CCC1=NNC(CC)=C1CC(=O)N(CCC(=O)[O-])CC1CCC[N@H+]1CC	REAL300004716025	0	58	0.0	-50.92	434.01	10.10	-40.82
CCC1=NNC(CC)=C1CC(=O)N(CCC(=O)[O-])CC1CCC[N@@H+]1CC	REAL300004716025	1	58	0.0	-70.55	422.59	10.49	-60.06
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=C2N=C(N(C)C)OC2=CC=C1	REAL300004716026	0	56	0.0	-54.94	426.74	8.39	-46.55
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=C2N=C(N(C)C)OC2=CC=C1	REAL300004716026	1	56	0.0	-45.22	412.78	8.42	-36.80
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)[C@@H](O)CC1=CC2=CC=CC=C2C=C1	REAL300004716027	0	59	0.0	-58.51	443.16	11.26	-47.25
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)[C@@H](O)CC1=CC2=CC=CC=C2C=C1	REAL300004716027	1	59	0.0	-52.37	440.94	12.25	-40.12
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)[C@@H]1C[C@H]1C1=CC=C(Cl)C=C1	REAL300004716028	0	53	0.0	-49.01	408.19	13.43	-35.58
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)[C@@H]1C[C@H]1C1=CC=C(Cl)C=C1	REAL300004716028	1	53	0.0	-47.11	415.71	13.70	-33.41
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)[C@@H]1C[C@H]1C1=CC=CC=C1	REAL300004716031	0	53	0.0	-50.89	398.90	12.15	-38.74
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)[C@@H]1C[C@H]1C1=CC=CC=C1	REAL300004716031	1	53	0.0	-52.92	398.76	12.01	-40.91
CCC(=CC1=CC=CC=C1)C(=O)N(CCC(=O)[O-])CC1CCC[N@H+]1CC	REAL300004716032	0	56	0.0	-52.21	405.24	11.99	-40.22
CCC(=CC1=CC=CC=C1)C(=O)N(CCC(=O)[O-])CC1CCC[N@@H+]1CC	REAL300004716032	1	56	0.0	-49.76	406.49	13.01	-36.75
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CN=C(C)O1	REAL300004716033	0	45	0.0	-53.91	351.08	5.84	-48.07
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CN=C(C)O1	REAL300004716033	1	45	0.0	-44.94	336.92	5.82	-39.12
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1CCC2=NN=CN2C1	REAL300004716034	0	52	0.0	-56.92	385.01	11.14	-45.78
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1CCC2=NN=CN2C1	REAL300004716034	1	52	0.0	-63.01	382.68	10.52	-52.49
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)[C@@H]1C[C@H]1C1=CC=CC=C1	REAL300004716036	0	53	0.0	-50.89	398.90	12.15	-38.74
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)[C@@H]1C[C@H]1C1=CC=CC=C1	REAL300004716036	1	53	0.0	-52.92	398.76	12.01	-40.91
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=C(CN(C)C)O1	REAL300004716037	0	54	0.0	-55.10	412.36	8.10	-47.00
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC=C(CN(C)C)O1	REAL300004716037	1	54	0.0	-49.23	404.92	8.79	-40.44
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC2=CC=C(O)C=C2N1	REAL300004716038	0	51	0.0	-56.44	382.70	7.62	-48.82
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=CC2=CC=C(O)C=C2N1	REAL300004716038	1	51	0.0	-56.89	383.57	7.50	-49.39
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=C(C)C=NS1	REAL300004716039	0	45	0.0	-55.51	350.50	7.90	-47.61
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1=C(C)C=NS1	REAL300004716039	1	45	0.0	-56.98	343.06	8.56	-48.42
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)[C@H]1C[C@@H]1C1=CC=CC=C1	REAL300004716040	0	53	0.0	-46.22	402.90	12.70	-33.52
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)[C@H]1C[C@@H]1C1=CC=CC=C1	REAL300004716040	1	53	0.0	-47.38	399.44	13.01	-34.37
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1C(C)C1C1=CC=CC=C1	REAL300004716041	0	56	0.0	-51.83	411.03	12.82	-39.01
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C1C(C)C1C1=CC=CC=C1	REAL300004716041	1	56	0.0	-49.15	402.88	13.20	-35.95
CCC1=CC=CC=C1[C@@H]1C[C@H]1C(=O)N(CCC(=O)[O-])CC1CCC[N@H+]1CC	REAL300004716042	0	59	0.0	-45.88	439.55	13.74	-32.14
CCC1=CC=CC=C1[C@@H]1C[C@H]1C(=O)N(CCC(=O)[O-])CC1CCC[N@@H+]1CC	REAL300004716042	1	59	0.0	-48.54	435.78	14.18	-34.36
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)[C@@H]1C[C@H]1C1=CC=CC=C1F	REAL300004716043	0	53	0.0	-52.50	404.96	11.93	-40.57
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)[C@@H]1C[C@H]1C1=CC=CC=C1F	REAL300004716043	1	53	0.0	-53.79	403.82	11.86	-41.93
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)[C@@H]1C[C@H]1C1=CC=CC(O)=C1	REAL300004716044	0	54	0.0	-47.15	413.10	9.67	-37.48
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)[C@@H]1C[C@H]1C1=CC=CC(O)=C1	REAL300004716044	1	54	0.0	-53.97	409.76	9.16	-44.81
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C12CC(C1)CN2C1CC1	REAL300004716045	1	56	0.0	-51.40	395.91	10.56	-40.84
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)C12CC(C1)CN2C1CC1	REAL300004716045	1	56	0.0	-45.47	388.27	10.53	-34.94
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)[C@H]1C[C@H](N2C=NN=C2)C1	REAL300004716046	0	52	0.0	-85.12	385.84	11.34	-73.78
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)[C@H]1C[C@H](N2C=NN=C2)C1	REAL300004716046	1	52	0.0	-84.14	385.38	11.29	-72.85
CC[N@@H+]1CCCC1CN(CCC(=O)[O-])C(=O)[C@@H]1C[C@H]1C1=CC=CC(OC)=C1	REAL300004716047	0	57	0.0	-46.40	431.58	11.82	-34.58
CC[N@H+]1CCCC1CN(CCC(=O)[O-])C(=O)[C@@H]1C[C@H]1C1=CC=CC(OC)=C1	REAL300004716047	1	57	0.0	-53.57	428.24	11.31	-42.26
O=C([O-])C1CCC[N@H+](CC(=O)NCC2=CC3=CC=CC=C3N=C2)C1	REAL300004716147	0	45	0.0	-52.95	357.88	7.78	-45.17
O=C([O-])C1CCC[N@@H+](CC(=O)NCC2=CC3=CC=CC=C3N=C2)C1	REAL300004716147	1	45	0.0	-51.18	351.67	7.76	-43.42
O=C([O-])C1CCC[N@H+](CC(=O)NCC2=COC(C3=CC=CS3)=N2)C1	REAL300004716266	0	43	0.0	-52.04	364.38	4.78	-47.26
O=C([O-])C1CCC[N@@H+](CC(=O)NCC2=COC(C3=CC=CS3)=N2)C1	REAL300004716266	1	43	0.0	-48.92	358.19	4.75	-44.17
COC1=CC=C(N(C)C(=O)C[N@@H+]2CCCC(C(=O)[O-])C2)C=N1	REAL300004716361	0	43	0.0	-51.82	339.20	5.69	-46.13
COC1=CC=C(N(C)C(=O)C[N@H+]2CCCC(C(=O)[O-])C2)C=N1	REAL300004716361	1	43	0.0	-52.58	340.39	5.72	-46.86
CC(NC(=O)C[N@@H+]1CCCC(C(=O)[O-])C1)C1=CC=C(N2CCOCC2)C=C1	REAL300004716471	0	56	0.0	-49.75	417.54	7.08	-42.67
CC(NC(=O)C[N@H+]1CCCC(C(=O)[O-])C1)C1=CC=C(N2CCOCC2)C=C1	REAL300004716471	1	56	0.0	-49.89	412.04	7.11	-42.78
O=C([O-])C1CCC[N@@H+](CC(=O)NCC(O)C2=CC=CC(F)=C2)C1	REAL300004716677	0	44	0.0	-49.94	346.37	5.07	-44.87
O=C([O-])C1CCC[N@H+](CC(=O)NCC(O)C2=CC=CC(F)=C2)C1	REAL300004716677	1	44	0.0	-51.59	352.57	5.09	-46.50
O=C([O-])C1CCC[N@H+](CC(=O)NCCCS(=O)(=O)C2=CC=CC=C2)C1	REAL300004716797	0	49	0.0	-58.20	398.96	5.97	-52.23
O=C([O-])C1CCC[N@@H+](CC(=O)NCCCS(=O)(=O)C2=CC=CC=C2)C1	REAL300004716797	1	49	0.0	-57.59	398.32	5.95	-51.64
O=C([O-])C1=CC=C(C(=O)N2CCCC2C[NH+]2CCCC2)C=C1	REAL300004716845	0	44	0.0	-68.12	322.61	8.84	-59.28
O=C([O-])COC1=CC=CC(C(=O)N2CCCC2C[NH+]2CCCC2)=C1	REAL300004716846	0	48	0.0	-83.70	352.49	9.00	-74.70
O=C([O-])C1=CC=CC(C(=O)N2CCCC2C[NH+]2CCCC2)=C1	REAL300004716847	0	44	0.0	-85.56	322.49	8.81	-76.75
O=C([O-])C1=CC=C(C(=O)N2CCCC2C[NH+]2CCCC2)S1	REAL300004716848	0	41	0.0	-68.04	327.27	8.37	-59.67
O=C([O-])C1=CC=CC(C(=O)N2CCCC2C[NH+]2CCCC2)=N1	REAL300004716849	0	43	0.0	-62.73	327.16	8.07	-54.66
CC(SC1=CC=CC=C1C(=O)N1CCCC1C[NH+]1CCCC1)C(=O)[O-]	REAL300004716850	0	51	0.0	-87.25	374.76	10.48	-76.77
CCOC1=CC(C(=O)N2CCCC2C[NH+]2CCCC2)=CC=C1OCC(=O)[O-]	REAL300004716851	0	55	0.0	-77.84	404.01	9.65	-68.19
O=C([O-])C1=CC=C(CCC(=O)N2CCCC2C[NH+]2CCCC2)C=C1	REAL300004716852	0	50	0.0	-74.09	384.70	11.17	-62.92
O=C([O-])C1=CC(C(=O)N2CCCC2C[NH+]2CCCC2)=CC=N1	REAL300004716853	0	43	0.0	-89.22	317.89	6.98	-82.24
O=C([O-])C1=CC=C(C=CC(=O)N2CCCC2C[NH+]2CCCC2)C=C1	REAL300004716854	0	48	0.0	-72.98	371.57	10.89	-62.09
O=C([O-])C1=CC=C(S(=O)(=O)NCC(=O)N2CCCC2C[NH+]2CCCC2)C=C1	REAL300004716855	0	52	0.0	-72.54	416.95	6.08	-66.46
O=C([O-])C1=CC(C(=O)N2CCCC2C[NH+]2CCCC2)=CC([N+](=O)[O-])=C1	REAL300004716856	0	46	0.0	-65.06	347.07	10.14	-54.92
O=C([O-])C1=CC(C(=O)N2CCCC2C[NH+]2CCCC2)=CC([N+](=O)[O-])=C1	REAL300004716857	0	46	0.0	-65.06	347.07	10.14	-54.92
CC1=C(C(=O)[O-])C=NN1C1=CC=C(C(=O)N2CCCC2C[NH+]2CCCC2)C=C1	REAL300004716858	0	54	0.0	-79.86	396.86	10.35	-69.51
O=C([O-])C1=NN(C2=CC=CC=C2)C(C(=O)N2CCCC2C[NH+]2CCCC2)=C1	REAL300004716859	0	51	0.0	-75.66	384.97	10.09	-65.57
O=C([O-])C1=CC=CC=C1CCC(=O)N1CCCC1C[NH+]1CCCC1	REAL300004716860	0	50	0.0	-61.92	375.21	10.90	-51.02
CC1=CC(C(=O)N2CCCC2C[NH+]2CCCC2)=CC(C)=C1OCC(=O)[O-]	REAL300004716861	0	54	0.0	-75.15	393.94	10.52	-64.63
O=C([O-])C1=CC=CC(CC(=O)N2CCCC2C[NH+]2CCCC2)=C1	REAL300004716862	0	47	0.0	-76.92	356.72	10.05	-66.87
O=C([O-])C1CCCC(C(=O)N2CCCC2C[NH+]2CCCC2)C1	REAL300004716863	0	50	0.0	-72.85	353.50	9.47	-63.38
O=C([O-])C1=CC=C(C(=O)N2CCCC2C[NH+]2CCCC2)C=N1	REAL300004716864	0	43	0.0	-66.05	318.91	6.90	-59.15
O=C([O-])C1=CC=C(C(=O)N2CCCC2C[NH+]2CCCC2)N=C1	REAL300004716865	0	43	0.0	-62.56	325.71	8.17	-54.39
O=C([O-])C1=CC=C(C(=O)N2CCCC2C[NH+]2CCCC2)C(F)=C1	REAL300004716866	0	44	0.0	-68.03	329.66	8.89	-59.14
O=C([O-])C1=CN=C(C(=O)N2CCCC2C[NH+]2CCCC2)C=N1	REAL300004716867	0	42	0.0	-64.96	321.32	6.30	-58.66
O=C([O-])[C@H]1CC[C@H](C(=O)N2CCCC2C[NH+]2CCCC2)CC1	REAL300004716868	0	50	0.0	-68.52	359.57	9.64	-58.88
O=C([O-])C1CCC(C(=O)N2CCCC2C[NH+]2CCCC2)CC1	REAL300004716869	0	50	0.0	-68.86	360.69	9.61	-59.25
O=C([O-])C1=CC=C(CC(=O)N2CCCC2C[NH+]2CCCC2)C=C1	REAL300004716870	0	47	0.0	-76.99	363.24	10.35	-66.64
O=C([O-])C1=CN(CC(=O)N2CCCC2C[NH+]2CCCC2)N=N1	REAL300004716871	0	43	0.0	-78.11	340.38	6.31	-71.80
CC1=NC(C(=O)N2CCCC2C[NH+]2CCCC2)=CC=C1C(=O)[O-]	REAL300004716872	0	46	0.0	-62.53	342.47	8.55	-53.98
O=C([O-])C1=CC(Br)=CC(C(=O)N2CCCC2C[NH+]2CCCC2)=C1	REAL300004716873	0	44	0.0	-66.65	339.26	10.03	-56.62
O=C([O-])C1=CC=C(C(=O)N2CCCC2C[NH+]2CCCC2)C=C1	REAL300004716874	0	44	0.0	-68.12	322.61	8.84	-59.28
O=C([O-])CC1=CC=CC(C(=O)N2CCCC2C[NH+]2CCCC2)=C1	REAL300004716875	0	47	0.0	-74.98	343.60	9.49	-65.49
O=C([O-])C1=CC=CC=C1C1=CC=CC=C1C(=O)N1CCCC1C[NH+]1CCCC1	REAL300004716876	0	54	0.0	-74.17	387.92	11.93	-62.24
O=C([O-])CC1=C(C(=O)N2CCCC2C[NH+]2CCCC2)C=CO1	REAL300004716877	0	44	0.0	-67.62	335.13	8.28	-59.34
CC1=COC(CC(=O)[O-])=C1C(=O)N1CCCC1C[NH+]1CCCC1	REAL300004716878	0	47	0.0	-55.80	365.80	9.17	-46.63
O=C([O-])C1=CC=NC(C(=O)N2CCCC2C[NH+]2CCCC2)=C1	REAL300004716879	0	43	0.0	-66.62	326.76	8.11	-58.51
O=C([O-])C1CCC(CC(=O)N2CCCC2C[NH+]2CCCC2)CC1	REAL300004716880	0	53	0.0	-71.60	383.04	10.65	-60.95
O=C([O-])C12CCC(C(=O)N3CCCC3C[NH+]3CCCC3)(CC1)C2	REAL300004716881	0	51	0.0	-69.93	361.15	9.59	-60.34
O=C([O-])C12CCC(C(=O)N3CCCC3C[NH+]3CCCC3)(CC1)CC2	REAL300004716882	0	54	0.0	-71.34	365.34	9.67	-61.67
O=C([O-])C1=C2N=CC=C(C(=O)N3CCCC3C[NH+]3CCCC3)N2N=C1	REAL300004716883	0	46	0.0	-61.55	336.73	9.15	-52.40
O=C([O-])CC1=C(C(=O)N2CCCC2C[NH+]2CCCC2)NC2=CC=CC=C21	REAL300004716884	0	51	0.0	-73.65	385.52	10.55	-63.10
O=C([O-])C1=CC=C2CCCC(CC(=O)N3CCCC3C[NH+]3CCCC3)C2=C1	REAL300004716885	0	57	0.0	-67.35	411.17	12.33	-55.02
CC1=C(C(=O)N2CCCC2C[NH+]2CCCC2)C=C(C(=O)[O-])O1	REAL300004716886	0	44	0.0	-66.14	329.65	8.19	-57.95
CC1=C(C(=O)[O-])OC(C(=O)N2CCCC2C[NH+]2CCCC2)=C1	REAL300004716887	0	44	0.0	-63.37	333.88	8.35	-55.02
O=C([O-])C1=CN(CC(=O)N2CCCC2C[NH+]2CCCC2)N=C1	REAL300004716888	0	44	0.0	-74.31	345.29	7.81	-66.50
O=C([O-])C=CC1=CC=C(C(=O)N2CCCC2C[NH+]2CCCC2)O1	REAL300004716889	0	45	0.0	-65.97	354.43	9.31	-56.66
O=C([O-])C1(C(=O)N2CCCC2C[NH+]2CCCC2)CC2(CCC2)C1	REAL300004716890	0	51	0.0	-61.62	368.22	10.00	-51.62
O=C([O-])COC1=CC=C(C(=O)N2CCCC2C[NH+]2CCCC2)C=C1	REAL300004716891	0	48	0.0	-71.78	353.52	9.11	-62.67
O=C([O-])C1=NN(C2=CC=CC=C2)C(C(=O)N2CCCC2C[NH+]2CCCC2)C1	REAL300004716892	0	53	0.0	-81.04	406.51	10.22	-70.82
O=C([O-])CSCCC(=O)N1CCCC1C[NH+]1CCCC1	REAL300004716893	0	44	0.0	-65.81	348.07	8.91	-56.90
O=C([O-])C1=CC=C(C(=O)N2CCCC2C[NH+]2CCCC2)N=C1	REAL300004716894	0	43	0.0	-62.56	325.71	8.17	-54.39
CN1N=C(C(=O)[O-])C=C1C(=O)N1CCCC1C[NH+]1CCCC1	REAL300004716895	0	44	0.0	-71.76	328.58	6.72	-65.04
C[C@@H]1C[C@H](C(=O)N2CCCC2C[NH+]2CCCC2)O[C@H]1C(=O)[O-]	REAL300004716896	0	48	0.0	-71.24	349.61	8.69	-62.55
O=C([O-])CC1=CC=C(C(=O)N2CCCC2C[NH+]2CCCC2)C=C1	REAL300004716897	0	47	0.0	-70.68	344.88	9.60	-61.08
O=C([O-])C=CC1=CC=C(C(=O)N2CCCC2C[NH+]2CCCC2)C=C1	REAL300004716898	0	48	0.0	-72.66	354.59	10.14	-62.52
O=C([O-])C1=COC(C=CC(=O)N2CCCC2C[NH+]2CCCC2)=C1	REAL300004716899	0	45	0.0	-69.16	356.06	9.11	-60.05
O=C([O-])CCC1=CC=CC=C1C(=O)N1CCCC1C[NH+]1CCCC1	REAL300004716900	0	50	0.0	-69.60	371.27	10.75	-58.85
O=C([O-])C1=C(COCC(=O)N2CCCC2C[NH+]2CCCC2)OC=N1	REAL300004716901	0	47	0.0	-73.83	371.41	5.42	-68.41
O=C([O-])C1=CC=C(C=CC(=O)N2CCCC2C[NH+]2CCCC2)O1	REAL300004716902	0	45	0.0	-68.17	358.53	9.45	-58.72
CC1=CC=C(C(=O)N2CCCC2C[NH+]2CCCC2)C=C1C(=O)[O-]	REAL300004716903	0	47	0.0	-90.00	337.93	9.23	-80.77
O=C([O-])C1=CN=CC(C(=O)N2CCCC2C[NH+]2CCCC2)=C1	REAL300004716904	0	43	0.0	-75.51	318.43	7.06	-68.45
CC1=NC=C(C(=O)[O-])C=C1C(=O)N1CCCC1C[NH+]1CCCC1	REAL300004716905	0	46	0.0	-61.21	342.72	7.81	-53.40
O=C([O-])C1=NN(CC(=O)N2CCCC2C[NH+]2CCCC2)C=C1	REAL300004716906	0	44	0.0	-84.90	344.65	7.82	-77.08
O=C([O-])C1=NN(CCCC(=O)N2CCCC2C[NH+]2CCCC2)C=C1	REAL300004716907	0	50	0.0	-82.32	381.84	8.92	-73.40
O=C([O-])CC[C@@H]1CC[C@H](C(=O)N2CCCC2C[NH+]2CCCC2)O1	REAL300004716908	0	51	0.0	-72.61	371.56	9.15	-63.46
O=C([O-])[C@@H]1CO[C@H](CCC(=O)N2CCCC2C[NH+]2CCCC2)C1	REAL300004716909	0	51	0.0	-64.61	374.08	8.25	-56.36
CC1=C(C(=O)N2CCCC2C[NH+]2CCCC2)OC(C(=O)[O-])=C1	REAL300004716910	0	44	0.0	-63.95	332.85	8.49	-55.46
O=C([O-])[C@H]1C2C=CC(CC2)[C@H]1C(=O)N1CCCC1C[NH+]1CCCC1	REAL300004716911	0	52	0.0	-48.77	351.71	10.37	-38.40
O=C([O-])[C@@H]1CCCC[C@@H]1C(=O)N1CCCC1C[NH+]1CCCC1	REAL300004716912	0	50	0.0	-59.83	341.21	9.81	-50.02
O=C([O-])C1CCCN(CC(=O)N2CCCC2C[NH+]2CCCC2)C1	REAL300004716913	1	52	0.0	-69.70	373.31	7.36	-62.34
O=C([O-])C1(C(=O)N2CCCC2C[NH+]2CCCC2)CC1C1=CC=CC=C1	REAL300004716914	0	51	0.0	-54.50	380.09	11.35	-43.15
O=C([O-])CC1=C(C(=O)N2CCCC2C[NH+]2CCCC2)NC2=CC=CC=C21	REAL300004716915	0	51	0.0	-73.65	385.52	10.55	-63.10
O=C([O-])C1=CN(CC(=O)N2CCCC2C[NH+]2CCCC2)C2=CC=CC=C12	REAL300004716916	0	51	0.0	-87.15	396.62	11.77	-75.38
O=C([O-])C1CC12CC(C(=O)N1CCCC1C[NH+]1CCCC1)C2	REAL300004716917	0	48	0.0	-63.65	360.54	10.00	-53.65
CC(C)[C@@]1(C(=O)[O-])C[C@@H]1C(=O)N1CCCC1C[NH+]1CCCC1	REAL300004716918	0	50	0.0	-56.55	367.63	9.73	-46.82
CC1=CC=C(C(=O)[O-])C=C1C(=O)N1CCCC1C[NH+]1CCCC1	REAL300004716919	0	47	0.0	-68.77	349.88	9.65	-59.12
O=C([O-])C1=C(C(=O)N2CCCC2C[NH+]2CCCC2)C=CS1	REAL300004716920	0	41	0.0	-70.40	318.36	8.96	-61.44
CC1=C(C(=O)[O-])C=NC=C1C(=O)N1CCCC1C[NH+]1CCCC1	REAL300004716921	0	46	0.0	-68.81	338.47	7.76	-61.05
CC1=CC(C(=O)[O-])=CC=C1C(=O)N1CCCC1C[NH+]1CCCC1	REAL300004716922	0	47	0.0	-71.26	352.68	9.89	-61.37
O=C([O-])C1=CC=C(C(=O)N2CCCC2C[NH+]2CCCC2)C(Cl)=C1	REAL300004716923	0	44	0.0	-66.09	337.92	9.31	-56.78
O=C([O-])C1CC2(C1)CC(C(=O)N1CCCC1C[NH+]1CCCC1)C2	REAL300004716924	0	51	0.0	-68.97	377.63	10.51	-58.46
COC1=CC(C(=O)[O-])=NC(C(=O)N2CCCC2C[NH+]2CCCC2)=C1	REAL300004716925	0	47	0.0	-60.50	357.02	7.39	-53.11
CN1C(C(=O)[O-])=CC=C1C(=O)N1CCCC1C[NH+]1CCCC1	REAL300004716926	0	45	0.0	-69.94	329.68	8.25	-61.69
O=C([O-])CCC1=CC=C(C(=O)N2CCCC2C[NH+]2CCCC2)C=C1	REAL300004716927	0	50	0.0	-72.44	366.28	10.40	-62.04
CC1=NNC(C(=O)N2CCCC2C[NH+]2CCCC2)=C1C(=O)[O-]	REAL300004716928	0	44	0.0	-68.15	322.85	7.18	-60.97
CC1=C(C(=O)[O-])C(C(=O)N2CCCC2C[NH+]2CCCC2)=NN1	REAL300004716928	1	44	0.0	-67.14	326.57	7.52	-59.62
O=C([O-])C1C(F)(F)C12CC(C(=O)N1CCCC1C[NH+]1CCCC1)C2	REAL300004716929	0	48	0.0	-63.21	365.42	9.84	-53.37
O=C([O-])C1=NC(C(=O)N2CCCC2C[NH+]2CCCC2)=CS1	REAL300004716930	0	40	0.0	-59.67	318.13	7.02	-52.65
CC1=C(C(=O)N2CCCC2C[NH+]2CCCC2)C=C(C(=O)[O-])S1	REAL300004716931	0	44	0.0	-63.73	337.53	8.83	-54.90
O=C([O-])C1=CC2=C(S1)SC(C(=O)N1CCCC1C[NH+]1CCCC1)=C2	REAL300004716932	0	44	0.0	-74.06	362.79	9.77	-64.29
COC1=CC(C(=O)[O-])=C(Cl)C(C(=O)N2CCCC2C[NH+]2CCCC2)=C1	REAL300004716933	0	48	0.0	-75.50	355.43	8.67	-66.83
CC1=C(C(=O)[O-])C=CC(F)=C1C(=O)N1CCCC1C[NH+]1CCCC1	REAL300004716934	0	47	0.0	-61.66	362.13	9.98	-51.68
O=C([O-])C1=C2C=C(C(=O)N3CCCC3C[NH+]3CCCC3)SC2=CC=C1	REAL300004716935	0	47	0.0	-77.15	362.99	10.25	-66.90
O=C([O-])C1=NC=CC=C1CCC(=O)N1CCCC1C[NH+]1CCCC1	REAL300004716936	0	49	0.0	-72.29	371.88	9.17	-63.12
O=C([O-])C12CC(C(=O)N3CCCC3C[NH+]3CCCC3)(C1)OC2	REAL300004716937	0	46	0.0	-64.08	338.32	7.29	-56.79
O=C([O-])C1=CC=C(/C=C/C(=O)N2CCCC2C[NH+]2CCCC2)C=C1	REAL300004716938	0	48	0.0	-73.05	366.01	10.57	-62.48
O=C([O-])C1(C(=O)N2CCCC2C[NH+]2CCCC2)CC2(CCC2)C1	REAL300004716939	0	51	0.0	-61.62	368.22	10.00	-51.62
CN1N=CC(C(=O)[O-])=C1C(=O)N1CCCC1C[NH+]1CCCC1	REAL300004716940	0	44	0.0	-70.49	344.39	7.08	-63.41
O=C([O-])C1=CSC2=C1NC(C(=O)N1CCCC1C[NH+]1CCCC1)=C2	REAL300004716941	0	45	0.0	-64.83	352.97	8.54	-56.29
O=C([O-])C1=CC2=C(C=C(C(=O)N3CCCC3C[NH+]3CCCC3)N2)S1	REAL300004716942	0	45	0.0	-72.74	358.80	8.96	-63.78
O=C([O-])C1=COC2=C1NC(C(=O)N1CCCC1C[NH+]1CCCC1)=C2	REAL300004716943	0	45	0.0	-65.89	344.32	7.68	-58.21
CC1=C(C(=O)[O-])C=CC=C1C(=O)N1CCCC1C[NH+]1CCCC1	REAL300004716944	0	47	0.0	-69.76	343.46	9.56	-60.20
O=C([O-])C1=CC=C(C=CC(=O)N2CCCC2C[NH+]2CCCC2)C=N1	REAL300004716945	0	47	0.0	-75.10	368.24	9.07	-66.03
O=C([O-])C1=CSC(C(=O)N2CCCC2C[NH+]2CCCC2)=C1	REAL300004716946	0	41	0.0	-75.21	320.44	7.93	-67.28
O=C([O-])[C@H]1[C@@H]2CC[C@@H](O2)[C@H]1C(=O)N1CCCC1C[NH+]1CCCC1	REAL300004716947	0	49	0.0	-53.51	357.24	7.81	-45.70
O=C([O-])C1=CC=CC2=C(C(=O)N3CCCC3C[NH+]3CCCC3)C=CC=C12	REAL300004716948	0	50	0.0	-75.88	368.41	11.09	-64.79
CC(C)[C@]1(C(=O)N2CCCC2C[NH+]2CCCC2)C[C@H]1C(=O)[O-]	REAL300004716949	0	50	0.0	-52.39	361.88	9.41	-42.98
CC1=CC(C(=O)[O-])=CC=C1CC(=O)N1CCCC1C[NH+]1CCCC1	REAL300004716950	0	50	0.0	-77.79	379.37	10.83	-66.96
O=C([O-])C1=CSC(CC(=O)N2CCCC2C[NH+]2CCCC2)=C1	REAL300004716951	0	44	0.0	-72.17	354.84	9.49	-62.68
O=C([O-])C1=CC=C(CC(=O)N2CCCC2C[NH+]2CCCC2)C=C1F	REAL300004716952	0	47	0.0	-80.20	367.86	10.38	-69.82
O=C([O-])C1=C2CCCCC2=C(C(=O)N2CCCC2C[NH+]2CCCC2)S1	REAL300004716953	0	51	0.0	-69.49	376.25	10.44	-59.05
O=C([O-])C12CCC(C(=O)N3CCCC3C[NH+]3CCCC3)(CC1)CC2	REAL300004716954	0	54	0.0	-71.34	365.34	9.67	-61.67
C[NH+]1CCC(CCNC(=O)C2=CC=CC(OCC(=O)[O-])=C2)CC1	REAL300004716955	0	47	0.0	-80.66	367.34	8.24	-72.42
CC(SC1=CC=CC=C1C(=O)NCCC1CC[NH+](C)CC1)C(=O)[O-]	REAL300004716956	0	50	0.0	-81.76	389.08	9.73	-72.03
CCOC1=CC(C(=O)NCCC2CC[NH+](C)CC2)=CC=C1OCC(=O)[O-]	REAL300004716957	0	54	0.0	-79.51	418.33	8.92	-70.59
C[NH+]1CCC(CCNC(=O)CCC2=CC=C(C(=O)[O-])C=C2)CC1	REAL300004716958	0	49	0.0	-78.62	382.32	9.46	-69.16
C[NH+]1CCC(CCNC(=O)C=CC2=CC=C(C(=O)[O-])C=C2)CC1	REAL300004716959	0	47	0.0	-78.13	370.78	9.16	-68.97
C[NH+]1CCC(CCNC(=O)CNS(=O)(=O)C2=CC=C(C(=O)[O-])C=C2)CC1	REAL300004716960	0	51	0.0	-77.42	414.99	4.35	-73.07
C[NH+]1CCC(CCNC(=O)C2=CC(C(=O)[O-])=CC([N+](=O)[O-])=C2)CC1	REAL300004716961	0	45	0.0	-63.07	364.42	8.64	-54.43
C[NH+]1CCC(CCNC(=O)C2=CC(C(=O)[O-])=CC([N+](=O)[O-])=C2)CC1	REAL300004716962	0	45	0.0	-63.07	364.42	8.64	-54.43
CC1=C(C(=O)[O-])C=NN1C1=CC=C(C(=O)NCCC2CC[NH+](C)CC2)C=C1	REAL300004716963	0	53	0.0	-79.01	411.25	9.54	-69.47
C[NH+]1CCC(CCNC(=O)C2=CC(C(=O)[O-])=NN2C2=CC=CC=C2)CC1	REAL300004716964	0	50	0.0	-87.34	393.90	9.57	-77.77
C[NH+]1CCC(CCNC(=O)CCC2=CC=CC=C2C(=O)[O-])CC1	REAL300004716965	0	49	0.0	-72.95	373.78	9.19	-63.76
CC1=CC(C(=O)NCCC2CC[NH+](C)CC2)=CC(C)=C1OCC(=O)[O-]	REAL300004716966	0	53	0.0	-76.28	411.35	9.80	-66.48
C[NH+]1CCC(CCNC(=O)CC2=CC=CC(C(=O)[O-])=C2)CC1	REAL300004716967	0	46	0.0	-81.97	360.93	8.64	-73.33
C[NH+]1CCC(CCNC(=O)C2=CC=C(C(=O)[O-])C=C2F)CC1	REAL300004716968	0	43	0.0	-74.51	340.78	8.04	-66.47
C[NH+]1CCC(CCNC(=O)CC2=CC=C(C(=O)[O-])C=C2)CC1	REAL300004716969	0	46	0.0	-84.04	360.92	8.65	-75.39
CC1=NC(C(=O)NCCC2CC[NH+](C)CC2)=CC=C1C(=O)[O-]	REAL300004716970	0	45	0.0	-66.38	349.92	6.76	-59.62
C[NH+]1CCC(CCNC(=O)C2=CC(Br)=CC(C(=O)[O-])=C2)CC1	REAL300004716971	0	43	0.0	-76.50	357.54	8.57	-67.93
C[NH+]1CCC(CCNC(=O)C2=CC=CC(CC(=O)[O-])=C2)CC1	REAL300004716972	0	46	0.0	-77.76	358.45	8.73	-69.03
C[NH+]1CCC(CCNC(=O)C2=CC=CC=C2C2=CC=CC=C2C(=O)[O-])CC1	REAL300004716973	0	53	0.0	-75.85	402.42	11.30	-64.55
CC1=COC(CC(=O)[O-])=C1C(=O)NCCC1CC[NH+](C)CC1	REAL300004716974	0	46	0.0	-78.23	365.55	7.51	-70.72
C[NH+]1CCC(CCNC(=O)CC2CCC(C(=O)[O-])CC2)CC1	REAL300004716975	0	52	0.0	-72.34	373.91	8.71	-63.63
C[NH+]1CCC(CCNC(=O)C23CCC(C(=O)[O-])(CC2)C3)CC1	REAL300004716976	0	50	0.0	-81.38	370.35	8.36	-73.02
C[NH+]1CCC(CCNC(=O)C23CCC(C(=O)[O-])(CC2)CC3)CC1	REAL300004716977	0	53	0.0	-75.83	379.82	8.88	-66.95
C[NH+]1CCC(CCNC(=O)C2=CC=NC3=C(C(=O)[O-])C=NN32)CC1	REAL300004716978	0	45	0.0	-78.37	358.12	7.27	-71.10
C[NH+]1CCC(CCNC(=O)C2=C(CC(=O)[O-])C3=CC=CC=C3N2)CC1	REAL300004716979	0	50	0.0	-83.62	388.40	8.68	-74.94
C[NH+]1CCC(CCNC(=O)CC2CCCC3=CC=C(C(=O)[O-])C=C32)CC1	REAL300004716980	0	56	0.0	-74.41	415.17	10.87	-63.54
C[NH+]1CCC(CCNC(=O)C2=CC=C(C=CC(=O)[O-])O2)CC1	REAL300004716981	0	44	0.0	-68.83	355.81	7.56	-61.27
C[NH+]1CCC(CCNC(=O)C2(C(=O)[O-])CC3(CCC3)C2)CC1	REAL300004716982	0	50	0.0	-60.44	366.67	8.76	-51.68
C[NH+]1CCC(CCNC(=O)C2=CC=C(OCC(=O)[O-])C=C2)CC1	REAL300004716983	0	47	0.0	-74.22	367.26	8.26	-65.96
C[NH+]1CCC(CCNC(=O)C2CC(C(=O)[O-])=NN2C2=CC=CC=C2)CC1	REAL300004716984	0	52	0.0	-84.08	404.56	8.54	-75.54
C[NH+]1CCC(CCNC(=O)C2=CC=C(CC(=O)[O-])C=C2)CC1	REAL300004716985	0	46	0.0	-72.01	358.44	8.74	-63.27
C[NH+]1CCC(CCNC(=O)C2=CC=C(C=CC(=O)[O-])C=C2)CC1	REAL300004716986	0	47	0.0	-75.81	368.33	9.26	-66.55
C[NH+]1CCC(CCNC(=O)C=CC2=CC(C(=O)[O-])=CO2)CC1	REAL300004716987	0	44	0.0	-74.87	355.33	7.41	-67.46
C[NH+]1CCC(CCNC(=O)C2=CC=CC=C2CCC(=O)[O-])CC1	REAL300004716988	0	49	0.0	-80.54	371.24	9.50	-71.04
C[NH+]1CCC(CCNC(=O)COCC2=C(C(=O)[O-])N=CO2)CC1	REAL300004716989	0	46	0.0	-84.03	369.04	3.70	-80.33
C[NH+]1CCC(CCNC(=O)C=CC2=CC=C(C(=O)[O-])O2)CC1	REAL300004716990	0	44	0.0	-72.29	356.87	7.78	-64.51
CC1=CC=C(C(=O)NCCC2CC[NH+](C)CC2)C=C1C(=O)[O-]	REAL300004716991	0	46	0.0	-83.23	352.25	8.50	-74.73
CC1=NC=C(C(=O)[O-])C=C1C(=O)NCCC1CC[NH+](C)CC1	REAL300004716992	0	45	0.0	-64.26	347.73	6.83	-57.43
C[NH+]1CCC(CCNC(=O)CCCN2C=CC(C(=O)[O-])=N2)CC1	REAL300004716993	0	49	0.0	-93.22	385.94	7.51	-85.71
C[NH+]1CCC(CCNC(=O)[C@H]2CC[C@@H](CCC(=O)[O-])O2)CC1	REAL300004716994	0	50	0.0	-82.04	379.91	7.90	-74.14
C[NH+]1CCC(CCNC(=O)CC[C@@H]2C[C@H](C(=O)[O-])CO2)CC1	REAL300004716995	0	50	0.0	-75.17	379.08	6.77	-68.40
C[NH+]1CCC(CCNC(=O)[C@@H]2C3C=CC(CC3)[C@@H]2C(=O)[O-])CC1	REAL300004716996	0	51	0.0	-62.30	359.31	9.31	-52.99
C[NH+]1CCC(CCNC(=O)CN2CCCC(C(=O)[O-])C2)CC1	REAL300004716997	1	51	0.0	-72.40	375.44	6.02	-66.38
C[NH+]1CCC(CCNC(=O)C2(C(=O)[O-])CC2C2=CC=CC=C2)CC1	REAL300004716998	0	50	0.0	-59.90	376.26	9.80	-50.10
C[NH+]1CCC(CCNC(=O)C2=C(CC(=O)[O-])C3=CC=CC=C3N2)CC1	REAL300004716999	0	50	0.0	-83.62	388.40	8.68	-74.94
C[NH+]1CCC(CCNC(=O)CN2C=C(C(=O)[O-])C3=CC=CC=C32)CC1	REAL300004717000	0	50	0.0	-93.17	394.28	10.09	-83.08
CC1=CC=C(C(=O)[O-])C=C1C(=O)NCCC1CC[NH+](C)CC1	REAL300004717001	0	46	0.0	-66.83	352.29	8.65	-58.18
CC1=C(C(=O)[O-])C=NC=C1C(=O)NCCC1CC[NH+](C)CC1	REAL300004717002	0	45	0.0	-73.84	341.90	6.73	-67.11
CC1=CC(C(=O)[O-])=CC=C1C(=O)NCCC1CC[NH+](C)CC1	REAL300004717003	0	46	0.0	-74.63	352.28	8.64	-65.99
C[NH+]1CCC(CCNC(=O)C2=CC=C(C(=O)[O-])C=C2Cl)CC1	REAL300004717004	0	43	0.0	-73.16	348.74	8.48	-64.68
C[NH+]1CCC(CCNC(=O)C2CC3(CC(C(=O)[O-])C3)C2)CC1	REAL300004717005	0	50	0.0	-76.46	377.20	8.82	-67.64
COC1=CC(C(=O)[O-])=NC(C(=O)NCCC2CC[NH+](C)CC2)=C1	REAL300004717006	0	46	0.0	-64.66	364.11	5.57	-59.09
C[NH+]1CCC(CCNC(=O)C2=CC=C(CCC(=O)[O-])C=C2)CC1	REAL300004717007	0	49	0.0	-73.60	379.84	9.55	-64.05
C[NH+]1CCC(CCNC(=O)C2CC3(C2)C(C(=O)[O-])C3(F)F)CC1	REAL300004717008	0	47	0.0	-73.85	370.33	8.47	-65.38
CC1=C(C(=O)NCCC2CC[NH+](C)CC2)C=C(C(=O)[O-])S1	REAL300004717009	0	43	0.0	-67.17	346.69	7.82	-59.35
C[NH+]1CCC(CCNC(=O)C2=CC3=C(SC(C(=O)[O-])=C3)S2)CC1	REAL300004717010	0	43	0.0	-74.87	366.07	8.55	-66.32
COC1=CC(C(=O)[O-])=C(Cl)C(C(=O)NCCC2CC[NH+](C)CC2)=C1	REAL300004717011	0	47	0.0	-77.06	373.97	7.64	-69.42
CC1=C(C(=O)[O-])C=CC(F)=C1C(=O)NCCC1CC[NH+](C)CC1	REAL300004717012	0	46	0.0	-67.86	360.19	8.26	-59.60
C[NH+]1CCC(CCNC(=O)C2=CC3=C(C(=O)[O-])C=CC=C3S2)CC1	REAL300004717013	0	46	0.0	-83.37	371.43	9.25	-74.12
C[NH+]1CCC(CCNC(=O)CCC2=CC=CN=C2C(=O)[O-])CC1	REAL300004717014	0	48	0.0	-76.53	369.39	7.43	-69.10
C[NH+]1CCC(CCNC(=O)/C=C/C2=CC=C(C(=O)[O-])C=C2)CC1	REAL300004717015	0	47	0.0	-78.08	370.78	9.16	-68.92
C[NH+]1CCC(CCNC(=O)C2(C(=O)[O-])CC3(CCC3)C2)CC1	REAL300004717016	0	50	0.0	-60.44	366.67	8.76	-51.68
C[NH+]1CCC(CCNC(=O)C2=CC3=C(N2)C(C(=O)[O-])=CS3)CC1	REAL300004717017	0	44	0.0	-68.15	361.43	6.97	-61.18
C[NH+]1CCC(CCNC(=O)C2=CC3=C(C=C(C(=O)[O-])S3)N2)CC1	REAL300004717018	0	44	0.0	-75.33	361.61	7.12	-68.21
C[NH+]1CCC(CCNC(=O)C2=CC3=C(N2)C(C(=O)[O-])=CO3)CC1	REAL300004717019	0	44	0.0	-69.05	352.78	6.12	-62.93
CC1=C(C(=O)[O-])C=CC=C1C(=O)NCCC1CC[NH+](C)CC1	REAL300004717020	0	46	0.0	-80.69	346.42	8.52	-72.17
C[NH+]1CCC(CCNC(=O)C=CC2=CC=C(C(=O)[O-])N=C2)CC1	REAL300004717021	0	46	0.0	-79.68	366.55	7.39	-72.29
C[NH+]1CCC(CCNC(=O)[C@@H]2[C@H]3CC[C@H](O3)[C@@H]2C(=O)[O-])CC1	REAL300004717022	0	48	0.0	-76.45	356.49	6.33	-70.12
C[NH+]1CCC(CCNC(=O)C2=CC=CC3=C(C(=O)[O-])C=CC=C23)CC1	REAL300004717023	0	49	0.0	-80.14	372.27	10.03	-70.11
CC1=CC(C(=O)[O-])=CC=C1CC(=O)NCCC1CC[NH+](C)CC1	REAL300004717024	0	49	0.0	-85.24	377.64	9.11	-76.13
C[NH+]1CCC(CCNC(=O)CC2=CC(C(=O)[O-])=CS2)CC1	REAL300004717025	0	43	0.0	-81.15	352.47	7.79	-73.36
C[NH+]1CCC(CCNC(=O)CC2=CC=C(C(=O)[O-])C(F)=C2)CC1	REAL300004717026	0	46	0.0	-86.51	365.47	8.68	-77.83
C[NH+]1CCC(CCNC(=O)C2=C3CCCCC3=C(C(=O)[O-])S2)CC1	REAL300004717027	0	50	0.0	-70.09	385.25	9.50	-60.59
C[NH+]1CCC(CCNC(=O)C23CCC(C(=O)[O-])(CC2)CC3)CC1	REAL300004717028	0	53	0.0	-75.83	379.82	8.88	-66.95
O=C([O-])C1CCC[N@H+](CC(=O)NC2CCN(CC(F)(F)F)C2)C1	REAL300004717105	0	45	0.0	-47.85	345.37	4.41	-43.44
O=C([O-])C1CCC[N@@H+](CC(=O)NC2CCN(CC(F)(F)F)C2)C1	REAL300004717105	1	45	0.0	-50.26	350.26	4.66	-45.60
O=C([O-])C1CCC[N@H+](CC(=O)NCC(C2=CC=CC(F)=C2)N2CCOCC2)C1	REAL300004717219	0	56	0.0	-49.85	424.99	6.92	-42.93
O=C([O-])C1CCC[N@@H+](CC(=O)NCC(C2=CC=CC(F)=C2)N2CCOCC2)C1	REAL300004717219	1	56	0.0	-49.46	408.28	6.54	-42.92
O=C([O-])CCCC(=O)N(CC[NH+]1CCCC1)CC1=CC=C(Cl)C(Cl)=C1	REAL300004717268	0	49	0.0	-90.66	407.44	11.93	-78.73
O=C([O-])COCC(=O)N(CC[NH+]1CCCC1)CC1=CC=C(Cl)C(Cl)=C1	REAL300004717269	0	47	0.0	-93.28	399.57	11.18	-82.10
O=C([O-])[C@@H]1CC[C@@H]1C(=O)N(CC[NH+]1CCCC1)CC1=CC=C(Cl)C(Cl)=C1	REAL300004717270	0	50	0.0	-67.39	413.07	12.37	-55.02
O=C([O-])[C@@H]1CC[C@@H]1C(=O)N(CC[NH+]1CCCC1)CC1=CC=C(Cl)C(Cl)=C1	REAL300004717271	0	50	0.0	-67.39	413.07	12.37	-55.02
O=C([O-])[C@@H]1C[C@@H]1C(=O)N(CC[NH+]1CCCC1)CC1=CC=C(Cl)C(Cl)=C1	REAL300004717272	0	47	0.0	-73.64	395.29	12.32	-61.32
CCC(C(=O)[O-])C(=O)N(CC[NH+]1CCCC1)CC1=CC=C(Cl)C(Cl)=C1	REAL300004717273	0	49	0.0	-83.39	401.12	11.44	-71.95
O=C([O-])[C@@H]1C[C@H]1C(=O)N(CC[NH+]1CCCC1)CC1=CC=C(Cl)C(Cl)=C1	REAL300004717274	0	47	0.0	-76.20	400.23	11.98	-64.22
O=C([O-])[C@H]1C[C@@H](C(=O)N(CC[NH+]2CCCC2)CC2=CC=C(Cl)C(Cl)=C2)C1	REAL300004717275	0	50	0.0	-87.03	418.21	12.56	-74.47
COC(C(=O)[O-])C(=O)N(CC[NH+]1CCCC1)CC1=CC=C(Cl)C(Cl)=C1	REAL300004717276	0	47	0.0	-64.39	388.79	10.56	-53.83
C[C@]1(C(=O)N(CC[NH+]2CCCC2)CC2=CC=C(Cl)C(Cl)=C2)C[C@H]1C(=O)[O-]	REAL300004717277	0	50	0.0	-97.81	409.75	12.94	-84.87
CC(C(=O)[O-])C(=O)N(CC[NH+]1CCCC1)CC1=CC=C(Cl)C(Cl)=C1	REAL300004717278	0	46	0.0	-63.10	377.68	10.75	-52.35
C[NH+](C)CCN(CCCC1=CC=CC=C1)C(=O)C1=CC=C(C(=O)[O-])C=C1	REAL300004717279	0	52	0.0	-77.32	408.52	12.61	-64.71
C[NH+](C)CCN(CCCC1=CC=CC=C1)C(=O)C1=CC=CC(OCC(=O)[O-])=C1	REAL300004717280	0	56	0.0	-93.14	441.70	12.89	-80.25
C[NH+](C)CCN(CCCC1=CC=CC=C1)C(=O)C1=CC=CC(C(=O)[O-])=C1	REAL300004717281	0	52	0.0	-99.48	407.07	12.52	-86.96
C[NH+](C)CCN(CCCC1=CC=CC=C1)C(=O)C1=CC=C(C(=O)[O-])S1	REAL300004717282	0	49	0.0	-80.31	398.30	11.47	-68.84
C[NH+](C)CCN(CCCC1=CC=CC=C1)C(=O)C1=CC=CC(C(=O)[O-])=N1	REAL300004717283	0	51	0.0	-34.66	401.26	12.26	-22.40
C[NH+](C)CCN(CCCC1=CC=CC=C1)C(=O)CCC1=CC=C(C(=O)[O-])C=C1	REAL300004717284	0	58	0.0	-82.77	460.03	14.58	-68.19
C[NH+](C)CCN(CCCC1=CC=CC=C1)C(=O)C1=CC=NC(C(=O)[O-])=C1	REAL300004717285	0	51	0.0	-96.30	406.42	10.86	-85.44
C[NH+](C)CCN(CCCC1=CC=CC=C1)C(=O)C=CC1=CC=C(C(=O)[O-])C=C1	REAL300004717286	0	56	0.0	-85.51	449.50	14.32	-71.19
C[NH+](C)CCN(CCCC1=CC=CC=C1)C(=O)C1=CC(C(=O)[O-])=CC([N+](=O)[O-])=C1	REAL300004717287	0	54	0.0	-51.58	438.37	13.29	-38.29
C[NH+](C)CCN(CCCC1=CC=CC=C1)C(=O)C1=CC(C(=O)[O-])=CC([N+](=O)[O-])=C1	REAL300004717288	0	54	0.0	-51.58	438.37	13.29	-38.29
C[NH+](C)CCN(CCCC1=CC=CC=C1)C(=O)C1=CC=C(C(=O)[O-])O1	REAL300004717289	0	49	0.0	-73.35	396.30	11.54	-61.81
C[NH+](C)CCN(CCCC1=CC=CC=C1)C(=O)CCC1=CC=CC=C1C(=O)[O-]	REAL300004717290	0	58	0.0	-67.39	451.48	14.30	-53.09
C[NH+](C)CCN(CCCC1=CC=CC=C1)C(=O)CC1=CC=CC(C(=O)[O-])=C1	REAL300004717291	0	55	0.0	-90.49	438.68	13.74	-76.75
C[NH+](C)CCN(CCCC1=CC=CC=C1)C(=O)C1CCCC(C(=O)[O-])C1	REAL300004717292	0	58	0.0	-91.47	436.39	13.06	-78.41
C[NH+](C)CCN(CCCC1=CC=CC=C1)C(=O)C1=CC=C(C(=O)[O-])N=C1	REAL300004717293	0	51	0.0	-74.18	403.08	10.71	-63.47
C[NH+](C)CCN(CCCC1=CC=CC=C1)C(=O)C1=CC=C(C(=O)[O-])C=N1	REAL300004717294	0	51	0.0	-71.27	407.03	12.27	-59.00
C[NH+](C)CCN(CCCC1=CC=CC=C1)C(=O)CC(C)(C)CC(=O)[O-]	REAL300004717295	0	57	0.0	-81.23	419.10	12.40	-68.83
C[NH+](C)CCN(CCCC1=CC=CC=C1)C(=O)C1=CC=C(C(=O)[O-])C=C1F	REAL300004717296	0	52	0.0	-81.41	412.09	12.57	-68.84
C[NH+](C)CCN(CCCC1=CC=CC=C1)C(=O)C1=CN=C(C(=O)[O-])C=N1	REAL300004717297	0	50	0.0	-66.30	402.40	10.45	-55.85
C[NH+](C)CCN(CCCC1=CC=CC=C1)C(=O)[C@H]1CC[C@H](C(=O)[O-])CC1	REAL300004717298	0	58	0.0	-76.01	434.42	12.96	-63.05
C[NH+](C)CCN(CCCC1=CC=CC=C1)C(=O)C1CCC(C(=O)[O-])CC1	REAL300004717299	0	58	0.0	-78.75	435.88	13.00	-65.75
C[NH+](C)CCN(CCCC1=CC=CC=C1)C(=O)CC1=CC=C(C(=O)[O-])C=C1	REAL300004717300	0	55	0.0	-98.32	438.63	13.76	-84.56
C[NH+](C)CCN(CCCC1=CC=CC=C1)C(=O)CN1C=C(C(=O)[O-])N=N1	REAL300004717301	0	51	0.0	-99.32	411.81	9.58	-89.74
CC1=NC(C(=O)N(CCCC2=CC=CC=C2)CC[NH+](C)C)=CC=C1C(=O)[O-]	REAL300004717302	0	54	0.0	-62.90	417.68	12.86	-50.04
C[NH+](C)CCN(CCCC1=CC=CC=C1)C(=O)C1=CC=C(C(=O)[O-])C=C1	REAL300004717303	0	52	0.0	-77.32	408.52	12.61	-64.71
C[NH+](C)CCN(CCCC1=CC=CC=C1)C(=O)[C@H]1CC[C@@H](C(=O)[O-])C1	REAL300004717304	0	55	0.0	-91.07	422.65	12.61	-78.46
C[NH+](C)CCN(CCCC1=CC=CC=C1)C(=O)C1=CC=CC(CC(=O)[O-])=C1	REAL300004717305	0	55	0.0	-75.16	427.03	13.18	-61.98
C[NH+](C)CCN(CCCC1=CC=CC=C1)C(=O)C1=C(CC(=O)[O-])OC=C1	REAL300004717306	0	52	0.0	-77.24	405.85	11.47	-65.77
CC1=COC(CC(=O)[O-])=C1C(=O)N(CCCC1=CC=CC=C1)CC[NH+](C)C	REAL300004717307	0	55	0.0	-57.20	432.99	12.25	-44.95
C[NH+](C)CCN(CCCC1=CC=CC=C1)C(=O)C1=CC(C(=O)[O-])=CC=N1	REAL300004717308	0	51	0.0	-74.22	406.99	12.38	-61.84
C[NH+](C)CCN(CCCC1=CC=CC=C1)C(=O)CC1CCC(C(=O)[O-])CC1	REAL300004717309	0	61	0.0	-73.13	451.63	13.83	-59.30
C[NH+](C)CCN(CCCC1=CC=CC=C1)C(=O)CC(C)(C)CC(=O)[O-]	REAL300004717310	0	57	0.0	-81.23	419.10	12.40	-68.83
C[NH+](C)CCN(CCCC1=CC=CC=C1)C(=O)CCCC(=O)[O-]	REAL300004717311	0	51	0.0	-85.45	396.75	11.57	-73.88
CC(CC(=O)[O-])CC(=O)N(CCCC1=CC=CC=C1)CC[NH+](C)C	REAL300004717312	0	54	0.0	-84.23	409.35	12.02	-72.21
C[NH+](C)CCN(CCCC1=CC=CC=C1)C(=O)C1=CC=NC2=C(C(=O)[O-])C=NN21	REAL300004717313	0	54	0.0	-85.97	434.68	11.64	-74.33
C[NH+](C)CCN(CCCC1=CC=CC=C1)C(=O)C1=NOC(C(=O)[O-])=C1	REAL300004717314	0	48	0.0	-69.32	391.47	11.02	-58.30
CC1=C(C(=O)N(CCCC2=CC=CC=C2)CC[NH+](C)C)C=C(C(=O)[O-])O1	REAL300004717315	0	52	0.0	-75.29	420.56	12.05	-63.24
CC1=C(C(=O)[O-])OC(C(=O)N(CCCC2=CC=CC=C2)CC[NH+](C)C)=C1	REAL300004717316	0	52	0.0	-48.18	414.76	12.11	-36.07
C[NH+](C)CCN(CCCC1=CC=CC=C1)C(=O)CN1C=C(C(=O)[O-])C=N1	REAL300004717317	0	52	0.0	-94.31	420.72	11.18	-83.13
C[NH+](C)CCN(CCCC1=CC=CC=C1)C(=O)C1=CC=C(C=CC(=O)[O-])O1	REAL300004717318	0	53	0.0	-75.49	423.01	12.54	-62.95
C[NH+](C)CCN(CCCC1=CC=CC=C1)C(=O)C1=CC=C(OCC(=O)[O-])C=C1	REAL300004717319	0	56	0.0	-81.03	439.34	12.91	-68.12
C[NH+](C)CCN(CCCC1=CC=CC=C1)C(=O)CCSCC(=O)[O-]	REAL300004717320	0	52	0.0	-76.49	419.78	12.16	-64.33
C[NH+](C)CCN(CCCC1=CC=CC=C1)C(=O)C1=CC=C(C(=O)[O-])C=N1	REAL300004717321	0	51	0.0	-71.27	407.03	12.27	-59.00
C[NH+](C)CCN(CCCC1=CC=CC=C1)C(=O)COCC(=O)[O-]	REAL300004717322	0	49	0.0	-87.87	388.88	10.85	-77.02
CN1N=C(C(=O)[O-])C=C1C(=O)N(CCCC1=CC=CC=C1)CC[NH+](C)C	REAL300004717323	0	52	0.0	-78.70	411.14	10.07	-68.63
C[C@@H]1C[C@H](C(=O)N(CCCC2=CC=CC=C2)CC[NH+](C)C)O[C@H]1C(=O)[O-]	REAL300004717324	0	56	0.0	-83.00	433.59	12.48	-70.52
C[NH+](C)CCN(CCCC1=CC=CC=C1)C(=O)C1=CC=C(CC(=O)[O-])C=C1	REAL300004717325	0	55	0.0	-71.22	430.98	13.38	-57.84
C[NH+](C)CCN(CCCC1=CC=CC=C1)C(=O)C1=CC=C(C=CC(=O)[O-])C=C1	REAL300004717326	0	56	0.0	-88.44	440.44	13.89	-74.55
C[NH+](C)CCN(CCCC1=CC=CC=C1)C(=O)C=CC1=CC(C(=O)[O-])=CO1	REAL300004717327	0	53	0.0	-81.88	434.02	12.56	-69.32
C[NH+](C)CCN(CCCC1=CC=CC=C1)C(=O)COCC1=C(C(=O)[O-])N=CO1	REAL300004717328	0	55	0.0	-89.31	446.73	8.86	-80.45
C[NH+](C)CCN(CCCC1=CC=CC=C1)C(=O)C=CC1=CC=C(C(=O)[O-])O1	REAL300004717329	0	53	0.0	-66.21	435.59	12.94	-53.27
C[NH+](C)CCN(CCCC1=CC=CC=C1)C(=O)[C@H]1CC[C@@H](C(=O)[O-])C1	REAL300004717330	0	55	0.0	-91.07	422.65	12.61	-78.46
CC1=CC=C(C(=O)N(CCCC2=CC=CC=C2)CC[NH+](C)C)C=C1C(=O)[O-]	REAL300004717331	0	55	0.0	-96.74	424.86	13.06	-83.68
C[NH+](C)CCN(CCCC1=CC=CC=C1)C(=O)C1=CN=CC(C(=O)[O-])=C1	REAL300004717332	0	51	0.0	-84.84	403.49	10.72	-74.12
CC1=NC=C(C(=O)[O-])C=C1C(=O)N(CCCC1=CC=CC=C1)CC[NH+](C)C	REAL300004717333	0	54	0.0	-61.10	428.63	11.62	-49.48
C[NH+](C)CCN(CCCC1=CC=CC=C1)C(=O)CN1C=CC(C(=O)[O-])=N1	REAL300004717334	0	52	0.0	-111.67	420.03	11.21	-100.46
C[NH+](C)CCN(CCCC1=CC=CC=C1)C(=O)CCCN1C=CC(C(=O)[O-])=N1	REAL300004717335	0	58	0.0	-110.21	463.65	12.63	-97.58
C[NH+](C)CCN(CCCC1=CC=CC=C1)C(=O)[C@H]1CC[C@H]1C(=O)[O-]	REAL300004717336	0	52	0.0	-69.26	397.86	11.72	-57.54
C[NH+](C)CCN(CCCC1=CC=CC=C1)C(=O)[C@H]1CC[C@@H](CCC(=O)[O-])O1	REAL300004717337	0	59	0.0	-95.30	454.56	12.88	-82.42
C[NH+](C)CCN(CCCC1=CC=CC=C1)C(=O)CC[C@@H]1C[C@H](C(=O)[O-])CO1	REAL300004717338	0	59	0.0	-84.93	456.62	11.90	-73.03
C[NH+](C)CCN(CCCC1=CC=CC=C1)C(=O)[C@H]1CC[C@H]1C(=O)[O-]	REAL300004717339	0	52	0.0	-69.26	397.86	11.72	-57.54
C[NH+](C)CCN(CCCC1=CC=CC=C1)C(=O)[C@H]1C[C@H]1C(=O)[O-]	REAL300004717340	0	49	0.0	-67.86	384.63	11.41	-56.45
CC1=C(C(=O)N(CCCC2=CC=CC=C2)CC[NH+](C)C)OC(C(=O)[O-])=C1	REAL300004717341	0	52	0.0	-73.39	414.98	12.22	-61.17
C[NH+](C)CCN(CCCC1=CC=CC=C1)C(=O)[C@@H]1C2C=CC(CC2)[C@@H]1C(=O)[O-]	REAL300004717342	0	60	0.0	-83.76	434.39	14.16	-69.60
CCC(C(=O)[O-])C(=O)N(CCCC1=CC=CC=C1)CC[NH+](C)C	REAL300004717343	0	51	0.0	-74.27	392.19	11.11	-63.16
CC(C)C(C(=O)[O-])C(=O)N(CCCC1=CC=CC=C1)CC[NH+](C)C	REAL300004717344	0	54	0.0	-74.30	413.66	12.52	-61.78
C[NH+](C)CCN(CCCC1=CC=CC=C1)C(=O)[C@H]1CCCC[C@H]1C(=O)[O-]	REAL300004717345	0	58	0.0	-79.63	428.19	13.30	-66.33
C[NH+](C)CCN(CCCC1=CC=CC=C1)C(=O)[C@@H]1C[C@H]1C(=O)[O-]	REAL300004717347	0	49	0.0	-73.04	387.35	11.51	-61.53
C[NH+](C)CCN(CCCC1=CC=CC=C1)C(=O)C1CC2(CC2C(=O)[O-])C1	REAL300004717348	0	56	0.0	-78.12	429.44	13.20	-64.92
C[NH+](C)CCN(CCCC1=CC=CC=C1)C(=O)[C@H]1C[C@@H](C(=O)[O-])C1	REAL300004717349	0	52	0.0	-85.27	394.94	11.70	-73.57
CC(C)[C@@]1(C(=O)[O-])C[C@@H]1C(=O)N(CCCC1=CC=CC=C1)CC[NH+](C)C	REAL300004717350	0	58	0.0	-91.71	441.79	14.01	-77.70
CC1=CC=C(C(=O)[O-])C=C1C(=O)N(CCCC1=CC=CC=C1)CC[NH+](C)C	REAL300004717351	0	55	0.0	-61.91	430.43	13.33	-48.58
C[NH+](C)CCN(CCCC1=CC=CC=C1)C(=O)C1CC(C)(C(=O)[O-])C1	REAL300004717352	0	55	0.0	-61.42	417.49	12.27	-49.15
C[NH+](C)CCN(CCCC1=CC=CC=C1)C(=O)C1=CC(C(=O)[O-])=NN1	REAL300004717353	0	49	0.0	-85.31	389.18	9.74	-75.57
CC1=C(C(=O)[O-])C=NC=C1C(=O)N(CCCC1=CC=CC=C1)CC[NH+](C)C	REAL300004717354	0	54	0.0	-69.98	423.00	11.46	-58.52
CCCC(C(=O)[O-])C(=O)N(CCCC1=CC=CC=C1)CC[NH+](C)C	REAL300004717355	0	54	0.0	-65.33	415.26	12.03	-53.30
CC1=CC(C(=O)[O-])=CC=C1C(=O)N(CCCC1=CC=CC=C1)CC[NH+](C)C	REAL300004717356	0	55	0.0	-71.18	435.31	13.42	-57.76
C[NH+](C)CCN(CCCC1=CC=CC=C1)C(=O)C1=CC=C(C(=O)[O-])C=C1Cl	REAL300004717357	0	52	0.0	-79.04	420.28	13.02	-66.02
C[NH+](C)CCN(CCCC1=CC=CC=C1)C(=O)C1CC2(CC(C(=O)[O-])C2)C1	REAL300004717358	0	59	0.0	-85.76	453.47	13.86	-71.90
COC1=CC(C(=O)[O-])=NC(C(=O)N(CCCC2=CC=CC=C2)CC[NH+](C)C)=C1	REAL300004717359	0	55	0.0	-37.49	432.89	11.48	-26.01
CN1C(C(=O)[O-])=CC=C1C(=O)N(CCCC1=CC=CC=C1)CC[NH+](C)C	REAL300004717360	0	53	0.0	-79.02	407.79	11.90	-67.12
C[NH+](C)CCN(CCCC1=CC=CC=C1)C(=O)C1=CC=C(CCC(=O)[O-])C=C1	REAL300004717361	0	58	0.0	-75.05	452.38	14.18	-60.87
C[NH+](C)CCN(CCCC1=CC=CC=C1)C(=O)CC1(CC(=O)[O-])CC1	REAL300004717362	0	55	0.0	-65.54	425.16	12.79	-52.75
C[NH+](C)CCN(CCCC1=CC=CC=C1)C(=O)C1CC2(C1)C(C(=O)[O-])C2(F)F	REAL300004717363	0	56	0.0	-97.97	442.28	14.18	-83.79
C[NH+](C)CCN(CCCC1=CC=CC=C1)C(=O)C1=CSC(C(=O)[O-])=N1	REAL300004717364	0	48	0.0	-64.64	397.73	10.90	-53.74
COC(C(=O)[O-])C(=O)N(CCCC1=CC=CC=C1)CC[NH+](C)C	REAL300004717365	0	49	0.0	-60.55	381.93	10.37	-50.18
C[NH+](C)CCN(CCCC1=CC=CC=C1)C(=O)[C@@]1(C)C[C@H]1C(=O)[O-]	REAL300004717366	0	52	0.0	-73.26	392.84	11.29	-61.97
CC1=C(C(=O)N(CCCC2=CC=CC=C2)CC[NH+](C)C)C=C(C(=O)[O-])S1	REAL300004717367	0	52	0.0	-64.52	428.70	12.72	-51.80
C[NH+](C)CCN(CCCC1=CC=CC=C1)C(=O)CCC1=CC=CN=C1C(=O)[O-]	REAL300004717368	0	57	0.0	-70.60	447.09	12.55	-58.05
CC(C(=O)[O-])C(=O)N(CCCC1=CC=CC=C1)CC[NH+](C)C	REAL300004717369	0	48	0.0	-56.41	370.84	10.46	-45.95
C[NH+](C)CCN(CCCC1=CC=CC=C1)C(=O)/C=C/C1=CC=C(C(=O)[O-])C=C1	REAL300004717370	0	56	0.0	-85.50	449.50	14.32	-71.18
C[NH+](C)CCN(CCCC1=CC=CC=C1)C(=O)C1=CC2=C(N1)C(C(=O)[O-])=CS2	REAL300004717371	0	53	0.0	-75.68	425.00	12.45	-63.23
C[NH+](C)CCN(CCCC1=CC=CC=C1)C(=O)C1=CC2=C(C=C(C(=O)[O-])S2)N1	REAL300004717372	0	53	0.0	-77.64	431.19	12.81	-64.83
C[NH+](C)CCN(CCCC1=CC=CC=C1)C(=O)C1=CC2=C(N1)C(C(=O)[O-])=CO2	REAL300004717373	0	53	0.0	-78.28	420.59	11.70	-66.58
CC1=C(C(=O)[O-])C=CC=C1C(=O)N(CCCC1=CC=CC=C1)CC[NH+](C)C	REAL300004717374	0	55	0.0	-75.87	428.87	13.36	-62.51
C[NH+](C)CCN(CCCC1=CC=CC=C1)C(=O)C=CC1=CC=C(C(=O)[O-])N=C1	REAL300004717375	0	55	0.0	-84.01	445.29	12.54	-71.47
C[NH+](C)CCN(CCCC1=CC=CC=C1)C(=O)C1=CC(C(=O)[O-])=CS1	REAL300004717376	0	49	0.0	-87.72	397.07	11.36	-76.36
C[NH+](C)CCN(CCCC1=CC=CC=C1)C(=O)[C@@H]1[C@H]2CC[C@H](O2)[C@@H]1C(=O)[O-]	REAL300004717377	0	57	0.0	-85.16	433.07	11.50	-73.66
CC(C)[C@]1(C(=O)N(CCCC2=CC=CC=C2)CC[NH+](C)C)C[C@H]1C(=O)[O-]	REAL300004717378	0	58	0.0	-58.49	424.61	12.42	-46.07
CC1=CC(C(=O)[O-])=CC=C1CC(=O)N(CCCC1=CC=CC=C1)CC[NH+](C)C	REAL300004717379	0	58	0.0	-101.28	455.75	14.27	-87.01
C[NH+](C)CCN(CCCC1=CC=CC=C1)C(=O)CC1=CC(C(=O)[O-])=CS1	REAL300004717380	0	52	0.0	-91.29	430.18	12.89	-78.40
C[NH+](C)CCN(CCCC1=CC=CC=C1)C(=O)CC1=CC=C(C(=O)[O-])C(F)=C1	REAL300004717381	0	55	0.0	-101.45	443.18	13.78	-87.67
C[NH+](C)CCN(CCCC1=CC=CC=C1)C(=O)[C@H]1[C@@H](C(=O)[O-])C1(C)C	REAL300004717382	0	55	0.0	-70.60	420.09	12.60	-58.00
C[NH+]1CCN(C2=NC=CC=C2CNC(=O)C2=CC=C(C(=O)[O-])C=C2)CC1	REAL300004717472	0	48	0.0	-67.84	387.28	7.80	-60.04
C[NH+]1CCN(C2=NC=CC=C2CNC(=O)C2=CC=CC(OCC(=O)[O-])=C2)CC1	REAL300004717473	0	52	0.0	-75.07	418.36	8.07	-67.00
C[NH+]1CCN(C2=NC=CC=C2CNC(=O)C2=CC=CC(C(=O)[O-])=C2)CC1	REAL300004717474	0	48	0.0	-76.84	387.28	7.80	-69.04
C[NH+]1CCN(C2=NC=CC=C2CNC(=O)C2=CC=C(C(=O)[O-])S2)CC1	REAL300004717475	0	45	0.0	-62.11	381.59	6.95	-55.16
C[NH+]1CCN(C2=NC=CC=C2CNC(=O)C2=CC=CC(C(=O)[O-])=N2)CC1	REAL300004717476	0	47	0.0	-59.15	385.41	6.07	-53.08
C[NH+]1CCN(C2=NC=CC=C2CNC(=O)CCC2=CC=C(C(=O)[O-])C=C2)CC1	REAL300004717477	0	54	0.0	-76.47	433.36	9.28	-67.19
C[NH+]1CCN(C2=NC=CC=C2CNC(=O)C2=CC=NC(C(=O)[O-])=C2)CC1	REAL300004717478	0	47	0.0	-78.67	383.38	6.03	-72.64
C[NH+]1CCN(C2=NC=CC=C2CNC(=O)C=CC2=CC=C(C(=O)[O-])C=C2)CC1	REAL300004717479	0	52	0.0	-74.55	421.81	8.99	-65.56
C[NH+]1CCN(C2=NC=CC=C2CNC(=O)C2=CC(C(=O)[O-])=CC([N+](=O)[O-])=C2)CC1	REAL300004717480	0	50	0.0	-67.31	415.45	8.46	-58.85
C[NH+]1CCN(C2=NC=CC=C2CNC(=O)C2=CC(C(=O)[O-])=CC([N+](=O)[O-])=C2)CC1	REAL300004717481	0	50	0.0	-67.31	415.45	8.46	-58.85
C[NH+]1CCN(C2=NC=CC=C2CNC(=O)C2=CC=C(C(=O)[O-])O2)CC1	REAL300004717482	0	45	0.0	-57.86	373.73	6.18	-51.68
C[NH+]1CCN(C2=NC=CC=C2CNC(=O)CCC2=CC=CC=C2C(=O)[O-])CC1	REAL300004717483	0	54	0.0	-52.95	424.49	9.00	-43.95
C[NH+]1CCN(C2=NC=CC=C2CNC(=O)CC2=CC=CC(C(=O)[O-])=C2)CC1	REAL300004717484	0	51	0.0	-71.95	411.97	8.46	-63.49
C[NH+]1CCN(C2=NC=CC=C2CNC(=O)C2(C(=O)[O-])CC2)CC1	REAL300004717485	0	45	0.0	-47.14	357.82	6.37	-40.77
C[NH+]1CCN(C2=NC=CC=C2CNC(=O)C2(C(=O)[O-])CC2)CC1	REAL300004717486	0	45	0.0	-47.14	357.82	6.37	-40.77
C[NH+]1CCN(C2=NC=CC=C2CNC(=O)C2CCCC(C(=O)[O-])C2)CC1	REAL300004717487	0	54	0.0	-80.66	406.67	7.91	-72.75
C[NH+]1CCN(C2=NC=CC=C2CNC(=O)C2=CC=C(C(=O)[O-])N=C2)CC1	REAL300004717488	0	47	0.0	-67.62	383.16	6.02	-61.60
C[NH+]1CCN(C2=NC=CC=C2CNC(=O)C2=CC=C(C(=O)[O-])C=N2)CC1	REAL300004717489	0	47	0.0	-59.89	384.69	6.06	-53.83
C[NH+]1CCN(C2=NC=CC=C2CNC(=O)CC(C)(C)CC(=O)[O-])CC1	REAL300004717490	0	53	0.0	-69.14	396.45	7.22	-61.92
C[NH+]1CCN(C2=NC=CC=C2CNC(=O)C2=CC=C(C(=O)[O-])C=C2F)CC1	REAL300004717491	0	48	0.0	-67.55	391.81	7.87	-59.68
C[NH+]1CCN(C2=NC=CC=C2CNC(=O)C2=CN=C(C(=O)[O-])C=N2)CC1	REAL300004717492	0	46	0.0	-61.86	380.27	4.21	-57.65
C[NH+]1CCN(C2=NC=CC=C2CNC(=O)[C@H]2CC[C@H](C(=O)[O-])CC2)CC1	REAL300004717493	0	54	0.0	-69.64	412.07	8.01	-61.63
C[NH+]1CCN(C2=NC=CC=C2CNC(=O)C2CCC(C(=O)[O-])CC2)CC1	REAL300004717494	0	54	0.0	-68.96	413.42	8.03	-60.93
C[NH+]1CCN(C2=NC=CC=C2CNC(=O)CC2=CC=C(C(=O)[O-])C=C2)CC1	REAL300004717495	0	51	0.0	-82.99	411.96	8.47	-74.52
C[NH+]1CCN(C2=NC=CC=C2CNC(=O)CN2C=C(C(=O)[O-])N=N2)CC1	REAL300004717496	0	47	0.0	-83.05	389.11	4.45	-78.60
CC1=NC(C(=O)NCC2=CC=CN=C2N2CC[NH+](C)CC2)=CC=C1C(=O)[O-]	REAL300004717497	0	50	0.0	-59.65	400.99	6.57	-53.08
C[NH+]1CCN(C2=NC=CC=C2CNC(=O)C2=CC=C(C(=O)[O-])C=C2)CC1	REAL300004717498	0	48	0.0	-67.84	387.28	7.80	-60.04
C[NH+]1CCN(C2=NC=CC=C2CNC(=O)[C@H]2CC[C@@H](C(=O)[O-])C2)CC1	REAL300004717499	0	51	0.0	-77.04	395.72	7.34	-69.70
C[NH+]1CCN(C2=NC=CC=C2CNC(=O)C2=CC=CC(CC(=O)[O-])=C2)CC1	REAL300004717500	0	51	0.0	-67.84	409.48	8.56	-59.28
C[NH+]1CCN(C2=NC=CC=C2CNC(=O)C2=C(CC(=O)[O-])OC=C2)CC1	REAL300004717501	0	48	0.0	-66.02	389.73	6.71	-59.31
CC1=COC(CC(=O)[O-])=C1C(=O)NCC1=CC=CN=C1N1CC[NH+](C)CC1	REAL300004717502	0	51	0.0	-68.36	414.07	7.27	-61.09
C[NH+]1CCN(C2=NC=CC=C2CNC(=O)C2=CC(C(=O)[O-])=CC=N2)CC1	REAL300004717503	0	47	0.0	-66.84	384.89	6.08	-60.76
C[NH+]1CCN(C2=NC=CC=C2CNC(=O)C23CC(C(=O)[O-])(C2)C3)CC1	REAL300004717504	0	49	0.0	-67.17	390.72	7.36	-59.81
C[NH+]1CCN(C2=NC=CC=C2CNC(=O)C2(C(=O)[O-])CCC2)CC1	REAL300004717505	0	48	0.0	-61.90	374.08	6.79	-55.11
C[NH+]1CCN(C2=NC=CC=C2CNC(=O)C(C)(C)C(=O)[O-])CC1	REAL300004717506	0	47	0.0	-71.28	367.18	7.00	-64.28
C[NH+]1CCN(C2=NC=CC=C2CNC(=O)CC2CCC(C(=O)[O-])CC2)CC1	REAL300004717507	0	57	0.0	-77.62	432.08	8.72	-68.90
C[NH+]1CCN(C2=NC=CC=C2CNC(=O)C23CCC(C(=O)[O-])(CC2)C3)CC1	REAL300004717508	0	55	0.0	-77.12	421.25	8.17	-68.95
C[NH+]1CCN(C2=NC=CC=C2CNC(=O)C23CCC(C(=O)[O-])(CC2)CC3)CC1	REAL300004717509	0	58	0.0	-71.79	430.83	8.71	-63.08
C[NH+]1CCN(C2=NC=CC=C2CNC(=O)CC(C)(C)CC(=O)[O-])CC1	REAL300004717510	0	53	0.0	-69.14	396.45	7.22	-61.92
C[NH+]1CCN(C2=NC=CC=C2CNC(=O)CCCC(=O)[O-])CC1	REAL300004717511	0	47	0.0	-72.07	374.10	6.40	-65.67
CC(CC(=O)[O-])CC(=O)NCC1=CC=CN=C1N1CC[NH+](C)CC1	REAL300004717512	0	50	0.0	-71.99	386.70	6.84	-65.15
C[NH+]1CCN(C2=NC=CC=C2CNC(=O)C2=CC=NC3=C(C(=O)[O-])C=NN32)CC1	REAL300004717513	0	50	0.0	-71.58	409.14	7.10	-64.48
C[NH+]1CCN(C2=NC=CC=C2CNC(=O)C2=NOC(C(=O)[O-])=C2)CC1	REAL300004717514	0	44	0.0	-57.47	368.16	5.37	-52.10
C[NH+]1CCN(C2=NC=CC=C2CNC(=O)C2(C(=O)[O-])CCCC2)CC1	REAL300004717515	0	51	0.0	-66.23	391.44	7.47	-58.76
CC1=C(C(=O)NCC2=CC=CN=C2N2CC[NH+](C)CC2)C=C(C(=O)[O-])O1	REAL300004717516	0	48	0.0	-61.76	390.43	6.94	-54.82
CC1=C(C(=O)[O-])OC(C(=O)NCC2=CC=CN=C2N2CC[NH+](C)CC2)=C1	REAL300004717517	0	48	0.0	-58.19	391.65	6.77	-51.42
C[NH+]1CCN(C2=NC=CC=C2CNC(=O)CN2C=C(C(=O)[O-])C=N2)CC1	REAL300004717518	0	48	0.0	-78.38	394.03	5.94	-72.44
C[NH+]1CCN(C2=NC=CC=C2CNC(=O)C2=CC=C(C=CC(=O)[O-])O2)CC1	REAL300004717519	0	49	0.0	-63.01	406.83	7.38	-55.63
C[NH+]1CCN(C2=NC=CC=C2CNC(=O)C2(C(=O)[O-])CC3(CCC3)C2)CC1	REAL300004717520	0	55	0.0	-62.58	418.45	8.50	-54.08
C[NH+]1CCN(C2=NC=CC=C2CNC(=O)C2=CC=C(OCC(=O)[O-])C=C2)CC1	REAL300004717521	0	52	0.0	-68.94	418.30	8.07	-60.87
C[NH+]1CCN(C2=NC=CC=C2CNC(=O)CCSCC(=O)[O-])CC1	REAL300004717522	0	48	0.0	-67.72	397.13	6.99	-60.73
C[NH+]1CCN(C2=NC=CC=C2CNC(=O)C2=CC=C(C(=O)[O-])C=N2)CC1	REAL300004717523	0	47	0.0	-59.89	384.69	6.06	-53.83
C[NH+]1CCN(C2=NC=CC=C2CNC(=O)COCC(=O)[O-])CC1	REAL300004717524	0	45	0.0	-73.68	366.23	5.65	-68.03
CN1N=C(C(=O)[O-])C=C1C(=O)NCC1=CC=CN=C1N1CC[NH+](C)CC1	REAL300004717525	0	48	0.0	-65.78	389.27	5.45	-60.33
C[C@@H]1C[C@H](C(=O)NCC2=CC=CN=C2N2CC[NH+](C)CC2)O[C@H]1C(=O)[O-]	REAL300004717526	0	52	0.0	-70.21	409.62	7.31	-62.90
C[NH+]1CCN(C2=NC=CC=C2CNC(=O)C(C)(C)CCC(=O)[O-])CC1	REAL300004717527	0	53	0.0	-73.86	405.26	7.34	-66.52
C[NH+]1CCN(C2=NC=CC=C2CNC(=O)C2=CC=C(CC(=O)[O-])C=C2)CC1	REAL300004717528	0	51	0.0	-62.05	409.47	8.57	-53.48
C[NH+]1CCN(C2=NC=CC=C2CNC(=O)C2=CC=C(C=CC(=O)[O-])C=C2)CC1	REAL300004717529	0	52	0.0	-70.87	419.37	9.09	-61.78
C[NH+]1CCN(C2=NC=CC=C2CNC(=O)C=CC2=CC(C(=O)[O-])=CO2)CC1	REAL300004717530	0	49	0.0	-70.60	406.35	7.24	-63.36
C[NH+]1CCN(C2=NC=CC=C2CNC(=O)C2=CC=CC=C2CCC(=O)[O-])CC1	REAL300004717531	0	54	0.0	-76.59	422.05	9.33	-67.26
C[NH+]1CCN(C2=NC=CC=C2CNC(=O)COCC2=C(C(=O)[O-])N=CO2)CC1	REAL300004717532	0	51	0.0	-72.27	420.07	3.54	-68.73
C[NH+]1CCN(C2=NC=CC=C2CNC(=O)C=CC2=CC=C(C(=O)[O-])O2)CC1	REAL300004717533	0	49	0.0	-66.21	407.89	7.61	-58.60
C[NH+]1CCN(C2=NC=CC=C2CNC(=O)[C@H]2CC[C@@H](C(=O)[O-])C2)CC1	REAL300004717534	0	51	0.0	-77.04	395.72	7.34	-69.70
CC1=CC=C(C(=O)NCC2=CC=CN=C2N2CC[NH+](C)CC2)C=C1C(=O)[O-]	REAL300004717535	0	51	0.0	-78.80	402.45	8.34	-70.46
C[NH+]1CCN(C2=NC=CC=C2CNC(=O)C2=CN=CC(C(=O)[O-])=C2)CC1	REAL300004717536	0	47	0.0	-68.81	382.44	6.01	-62.80
CC1=NC=C(C(=O)[O-])C=C1C(=O)NCC1=CC=CN=C1N1CC[NH+](C)CC1	REAL300004717537	0	50	0.0	-56.29	398.74	6.68	-49.61
C[NH+]1CCN(C2=NC=CC=C2CNC(=O)CN2C=CC(C(=O)[O-])=N2)CC1	REAL300004717538	0	48	0.0	-94.57	393.37	5.96	-88.61
C[NH+]1CCN(C2=NC=CC=C2CNC(=O)CCCN2C=CC(C(=O)[O-])=N2)CC1	REAL300004717539	0	54	0.0	-94.43	436.98	7.33	-87.10
C[NH+]1CCN(C2=NC=CC=C2CNC(=O)[C@H]2CC[C@H]2C(=O)[O-])CC1	REAL300004717540	0	48	0.0	-72.39	373.98	7.88	-64.51
C[NH+]1CCN(C2=NC=CC=C2CNC(=O)[C@H]2CC[C@@H](CCC(=O)[O-])O2)CC1	REAL300004717541	0	55	0.0	-77.91	431.13	7.75	-70.16
C[NH+]1CCN(C2=NC=CC=C2CNC(=O)CC[C@@H]2C[C@H](C(=O)[O-])CO2)CC1	REAL300004717542	0	55	0.0	-74.21	430.07	6.60	-67.61
C[NH+]1CCN(C2=NC=CC=C2CNC(=O)[C@H]2CC[C@H]2C(=O)[O-])CC1	REAL300004717543	0	48	0.0	-72.39	373.98	7.88	-64.51
C[NH+]1CCN(C2=NC=CC=C2CNC(=O)[C@H]2C[C@H]2C(=O)[O-])CC1	REAL300004717544	0	45	0.0	-78.30	361.25	6.25	-72.05
CC1=C(C(=O)NCC2=CC=CN=C2N2CC[NH+](C)CC2)OC(C(=O)[O-])=C1	REAL300004717545	0	48	0.0	-58.30	391.53	6.87	-51.43
C[NH+]1CCN(C2=NC=CC=C2CNC(=O)[C@@H]2C3C=CC(CC3)[C@@H]2C(=O)[O-])CC1	REAL300004717546	0	56	0.0	-74.92	418.73	8.94	-65.98
CCC(C(=O)[O-])C(=O)NCC1=CC=CN=C1N1CC[NH+](C)CC1	REAL300004717547	0	47	0.0	-61.66	372.08	6.24	-55.42
CC(C)C(C(=O)[O-])C(=O)NCC1=CC=CN=C1N1CC[NH+](C)CC1	REAL300004717548	0	50	0.0	-62.43	388.16	6.81	-55.62
C[NH+]1CCN(C2=NC=CC=C2CNC(=O)[C@H]2CCCC[C@H]2C(=O)[O-])CC1	REAL300004717549	0	54	0.0	-63.87	400.65	8.57	-55.30
CN1CCN(C2=NC=CC=C2CNC(=O)C[N@@H+]2CCCC(C(=O)[O-])C2)CC1	REAL300004717550	1	56	0.0	-49.85	426.32	5.64	-44.21
CN1CCN(C2=NC=CC=C2CNC(=O)C[N@H+]2CCCC(C(=O)[O-])C2)CC1	REAL300004717550	1	56	0.0	-50.10	426.21	5.66	-44.44
C[NH+]1CCN(C2=NC=CC=C2CNC(=O)[C@@H]2C[C@H]2C(=O)[O-])CC1	REAL300004717551	0	45	0.0	-68.77	363.66	6.32	-62.45
C[NH+]1CCN(C2=NC=CC=C2CNC(=O)C2(C(=O)[O-])CC2C2=CC=CC=C2)CC1	REAL300004717552	0	55	0.0	-46.27	427.19	9.64	-36.63
C[NH+]1CCN(C2=NC=CC=C2CNC(=O)C2CC3(CC3C(=O)[O-])C2)CC1	REAL300004717553	0	52	0.0	-75.98	408.37	8.12	-67.86
C[NH+]1CCN(C2=NC=CC=C2CNC(=O)[C@H]2C[C@@H](C(=O)[O-])C2)CC1	REAL300004717554	0	48	0.0	-76.32	379.04	6.79	-69.53
CC(C)[C@@]1(C(=O)[O-])C[C@@H]1C(=O)NCC1=CC=CN=C1N1CC[NH+](C)CC1	REAL300004717555	0	54	0.0	-68.26	420.68	8.20	-60.06
CC1=CC=C(C(=O)[O-])C=C1C(=O)NCC1=CC=CN=C1N1CC[NH+](C)CC1	REAL300004717556	0	51	0.0	-58.57	403.30	8.47	-50.10
C[NH+]1CCN(C2=NC=CC=C2CNC(=O)C2CC(C)(C(=O)[O-])C2)CC1	REAL300004717557	0	51	0.0	-65.16	396.46	7.20	-57.96
C[NH+]1CCN(C2=NC=CC=C2CNC(=O)C2=C(C(=O)[O-])SC=C2)CC1	REAL300004717558	0	45	0.0	-73.56	374.72	7.78	-65.78
C[NH+]1CCN(C2=NC=CC=C2CNC(=O)C2=CC(C(=O)[O-])=NN2)CC1	REAL300004717559	0	45	0.0	-71.36	371.16	4.20	-67.16
CC1=C(C(=O)[O-])C=NC=C1C(=O)NCC1=CC=CN=C1N1CC[NH+](C)CC1	REAL300004717560	0	50	0.0	-67.29	392.85	6.55	-60.74
CCCC(C(=O)[O-])C(=O)NCC1=CC=CN=C1N1CC[NH+](C)CC1	REAL300004717561	0	50	0.0	-62.06	393.58	7.02	-55.04
CC1=CC(C(=O)[O-])=CC=C1C(=O)NCC1=CC=CN=C1N1CC[NH+](C)CC1	REAL300004717562	0	51	0.0	-68.11	403.30	8.47	-59.64
C[NH+]1CCN(C2=NC=CC=C2CNC(=O)C2=CC=C(C(=O)[O-])C=C2Cl)CC1	REAL300004717563	0	48	0.0	-66.33	399.77	8.30	-58.03
C[NH+]1CCN(C2=NC=CC=C2CNC(=O)C2CC3(CC(C(=O)[O-])C3)C2)CC1	REAL300004717564	0	55	0.0	-73.16	428.24	8.66	-64.50
COC1=CC(C(=O)[O-])=NC(C(=O)NCC2=CC=CN=C2N2CC[NH+](C)CC2)=C1	REAL300004717565	0	51	0.0	-56.91	415.13	5.39	-51.52
CN1C(C(=O)[O-])=CC=C1C(=O)NCC1=CC=CN=C1N1CC[NH+](C)CC1	REAL300004717566	0	49	0.0	-66.44	389.93	7.00	-59.44
C[NH+]1CCN(C2=NC=CC=C2CNC(=O)C2(C(=O)[O-])CC=CC2)CC1	REAL300004717567	0	49	0.0	-65.25	383.75	7.33	-57.92
C[NH+]1CCN(C2=NC=CC=C2CNC(=O)C2=CC=C(CCC(=O)[O-])C=C2)CC1	REAL300004717568	0	54	0.0	-67.72	430.87	9.37	-58.35
CC1=NNC(C(=O)NCC2=CC=CN=C2N2CC[NH+](C)CC2)=C1C(=O)[O-]	REAL300004717569	0	48	0.0	-70.33	382.82	5.62	-64.71
C[NH+]1CCN(C2=NC=CC=C2CNC(=O)CC2(CC(=O)[O-])CC2)CC1	REAL300004717570	0	51	0.0	-71.36	398.17	7.50	-63.86
C[NH+]1CCN(C2=NC=CC=C2CNC(=O)C2CC3(C2)C(C(=O)[O-])C3(F)F)CC1	REAL300004717571	0	52	0.0	-72.66	421.37	8.28	-64.38
C[NH+]1CCN(C2=NC=CC=C2CNC(=O)C2=CSC(C(=O)[O-])=N2)CC1	REAL300004717572	0	44	0.0	-56.20	376.95	4.95	-51.25
COC(C(=O)[O-])C(=O)NCC1=CC=CN=C1N1CC[NH+](C)CC1	REAL300004717573	0	45	0.0	-48.16	362.65	5.54	-42.62
C[NH+]1CCN(C2=NC=CC=C2CNC(=O)[C@@]2(C)C[C@H]2C(=O)[O-])CC1	REAL300004717574	0	48	0.0	-80.37	383.02	6.75	-73.62
CC1=C(C(=O)NCC2=CC=CN=C2N2CC[NH+](C)CC2)C=C(C(=O)[O-])S1	REAL300004717575	0	48	0.0	-59.78	397.71	7.65	-52.13
CC1=C(C(=O)[O-])C=CC(F)=C1C(=O)NCC1=CC=CN=C1N1CC[NH+](C)CC1	REAL300004717576	0	51	0.0	-67.12	410.96	8.13	-58.99
C[NH+]1CCN(C2=NC=CC=C2CNC(=O)CCC2=CC=CN=C2C(=O)[O-])CC1	REAL300004717577	0	53	0.0	-80.67	420.74	7.29	-73.38
C[NH+]1CCN(C2=NC=CC=C2CNC(=O)C23CC(C(=O)[O-])(C2)CO3)CC1	REAL300004717578	0	50	0.0	-62.85	397.09	5.39	-57.46
CC(C(=O)[O-])C(=O)NCC1=CC=CN=C1N1CC[NH+](C)CC1	REAL300004717579	0	44	0.0	-69.66	348.39	6.48	-63.18
C[NH+]1CCN(C2=NC=CC=C2CNC(=O)/C=C/C2=CC=C(C(=O)[O-])C=C2)CC1	REAL300004717580	0	52	0.0	-74.49	421.81	8.99	-65.50
CC1CC1(C(=O)[O-])C(=O)NCC1=CC=CN=C1N1CC[NH+](C)CC1	REAL300004717581	0	48	0.0	-58.19	378.05	6.97	-51.22
C[NH+]1CCN(C2=NC=CC=C2CNC(=O)C2(C(=O)[O-])CC3(CCC3)C2)CC1	REAL300004717582	0	55	0.0	-62.58	418.45	8.50	-54.08
CN1N=CC(C(=O)[O-])=C1C(=O)NCC1=CC=CN=C1N1CC[NH+](C)CC1	REAL300004717583	0	48	0.0	-78.72	390.45	5.09	-73.63
C[NH+]1CCN(C2=NC=CC=C2CNC(=O)C2=CC3=C(N2)C(C(=O)[O-])=CS3)CC1	REAL300004717584	0	49	0.0	-60.57	412.47	6.80	-53.77
C[NH+]1CCN(C2=NC=CC=C2CNC(=O)C2=CC3=C(C=C(C(=O)[O-])S3)N2)CC1	REAL300004717585	0	49	0.0	-69.86	412.64	6.94	-62.92
C[NH+]1CCN(C2=NC=CC=C2CNC(=O)C2=CC3=C(N2)C(C(=O)[O-])=CO3)CC1	REAL300004717586	0	49	0.0	-61.72	403.81	5.95	-55.77
CC1=C(C(=O)[O-])C=CC=C1C(=O)NCC1=CC=CN=C1N1CC[NH+](C)CC1	REAL300004717587	0	51	0.0	-77.04	397.01	8.39	-68.65
C[NH+]1CCN(C2=NC=CC=C2CNC(=O)C=CC2=CC=C(C(=O)[O-])N=C2)CC1	REAL300004717588	0	51	0.0	-75.76	417.58	7.21	-68.55
C=C1CCC1(C(=O)[O-])C(=O)NCC1=CC=CN=C1N1CC[NH+](C)CC1	REAL300004717589	0	49	0.0	-46.27	387.00	7.25	-39.02
C[NH+]1CCN(C2=NC=CC=C2CNC(=O)C2=CC(C(=O)[O-])=CS2)CC1	REAL300004717590	0	45	0.0	-72.39	380.50	6.80	-65.59
C[NH+]1CCN(C2=NC=CC=C2CNC(=O)[C@@H]2[C@H]3CC[C@H](O3)[C@@H]2C(=O)[O-])CC1	REAL300004717591	0	53	0.0	-79.52	407.45	6.14	-73.38
CC(C)[C@]1(C(=O)NCC2=CC=CN=C2N2CC[NH+](C)CC2)C[C@H]1C(=O)[O-]	REAL300004717592	0	54	0.0	-63.79	405.23	8.50	-55.29
CC1=CC(C(=O)[O-])=CC=C1CC(=O)NCC1=CC=CN=C1N1CC[NH+](C)CC1	REAL300004717593	0	54	0.0	-85.33	428.66	8.93	-76.40
C[NH+]1CCN(C2=NC=CC=C2CNC(=O)CC2=CC(C(=O)[O-])=CS2)CC1	REAL300004717594	0	48	0.0	-73.77	403.51	7.61	-66.16
C[NH+]1CCN(C2=NC=CC=C2CNC(=O)CC2=CC=C(C(=O)[O-])C(F)=C2)CC1	REAL300004717595	0	51	0.0	-84.88	416.51	8.50	-76.38
C[NH+]1CCN(C2=NC=CC=C2CNC(=O)[C@H]2[C@@H](C(=O)[O-])C2(C)C)CC1	REAL300004717596	0	51	0.0	-74.83	393.96	7.33	-67.50
C[NH+]1CCN(C2=NC=CC=C2CNC(=O)C23CCC(C(=O)[O-])(CC2)CC3)CC1	REAL300004717597	0	58	0.0	-71.79	430.83	8.71	-63.08
CC1=CC=C(C(CNC(=O)C2=CC=C(C(=O)[O-])C=C2)[NH+]2CCCC2)C=C1	REAL300004717598	0	50	0.0	-73.18	392.66	10.97	-62.21
CC1=CC=C(C(CNC(=O)C2=CC=CC(OCC(=O)[O-])=C2)[NH+]2CCCC2)C=C1	REAL300004717599	0	54	0.0	-78.34	423.75	11.24	-67.10
CC1=CC=C(C(CNC(=O)C2=CC=CC(C(=O)[O-])=C2)[NH+]2CCCC2)C=C1	REAL300004717600	0	50	0.0	-81.20	391.51	10.86	-70.34
CC1=CC=C(C(CNC(=O)C2=CC=C(C(=O)[O-])S2)[NH+]2CCCC2)C=C1	REAL300004717601	0	47	0.0	-66.61	386.96	10.12	-56.49
CC1=CC=C(C(CNC(=O)C2=CC=CC(C(=O)[O-])=N2)[NH+]2CCCC2)C=C1	REAL300004717602	0	49	0.0	-62.35	390.68	9.22	-53.13
CC1=CC=C(C(CNC(=O)CCC2=CC=C(C(=O)[O-])C=C2)[NH+]2CCCC2)C=C1	REAL300004717603	0	56	0.0	-77.66	438.74	12.45	-65.21
CC1=CC=C(C(CNC(=O)C2=CC=NC(C(=O)[O-])=C2)[NH+]2CCCC2)C=C1	REAL300004717604	0	49	0.0	-84.12	387.59	9.10	-75.02
CC1=CC=C(C(CNC(=O)C=CC2=CC=C(C(=O)[O-])C=C2)[NH+]2CCCC2)C=C1	REAL300004717605	0	54	0.0	-77.21	427.19	12.15	-65.06
CC1=CC=C(C(CNC(=O)C2=CC(C(=O)[O-])=CC([N+](=O)[O-])=C2)[NH+]2CCCC2)C=C1	REAL300004717606	0	52	0.0	-61.88	420.72	11.62	-50.26
CC1=CC=C(C(CNC(=O)C2=CC(C(=O)[O-])=CC([N+](=O)[O-])=C2)[NH+]2CCCC2)C=C1	REAL300004717607	0	52	0.0	-61.88	420.72	11.62	-50.26
CC1=CC=C(C(CNC(=O)C2=CC=C(C(=O)[O-])O2)[NH+]2CCCC2)C=C1	REAL300004717608	0	47	0.0	-62.74	378.99	9.35	-53.39
CC1=CC=C(C(CNC(=O)CCC2=CC=CC=C2C(=O)[O-])[NH+]2CCCC2)C=C1	REAL300004717609	0	56	0.0	-68.80	430.16	12.18	-56.62
CC1=CC=C(C(CNC(=O)CC2=CC=CC(C(=O)[O-])=C2)[NH+]2CCCC2)C=C1	REAL300004717610	0	53	0.0	-78.22	416.18	11.53	-66.69
CC1=CC=C(C(CNC(=O)C2(C(=O)[O-])CC2)[NH+]2CCCC2)C=C1	REAL300004717611	0	47	0.0	-55.31	368.66	9.27	-46.04
CC1=CC=C(C(CNC(=O)C2(C(=O)[O-])CC2)[NH+]2CCCC2)C=C1	REAL300004717612	0	47	0.0	-55.31	368.66	9.27	-46.04
CC1=CC=C(C(CNC(=O)C2CCCC(C(=O)[O-])C2)[NH+]2CCCC2)C=C1	REAL300004717613	0	56	0.0	-78.46	419.09	11.20	-67.26
CC1=CC=C(C(CNC(=O)C2=CC=C(C(=O)[O-])N=C2)[NH+]2CCCC2)C=C1	REAL300004717614	0	49	0.0	-73.67	388.44	9.17	-64.50
CC1=CC=C(C(CNC(=O)C2=CC=C(C(=O)[O-])C=N2)[NH+]2CCCC2)C=C1	REAL300004717615	0	49	0.0	-64.06	390.08	9.23	-54.83
CC1=CC=C(C(CNC(=O)CC(C)(C)CC(=O)[O-])[NH+]2CCCC2)C=C1	REAL300004717616	0	55	0.0	-70.41	400.66	10.28	-60.13
CC1=CC=C(C(CNC(=O)C2=CC=C(C(=O)[O-])C=C2F)[NH+]2CCCC2)C=C1	REAL300004717617	0	50	0.0	-72.88	397.09	11.02	-61.86
CC1=CC=C(C(CNC(=O)C2=CN=C(C(=O)[O-])C=N2)[NH+]2CCCC2)C=C1	REAL300004717618	0	48	0.0	-66.74	385.66	7.37	-59.37
CC1=CC=C(C(CNC(=O)[C@H]2CC[C@H](C(=O)[O-])CC2)[NH+]2CCCC2)C=C1	REAL300004717619	0	56	0.0	-72.30	415.42	11.85	-60.45
CC1=CC=C(C(CNC(=O)C2CCC(C(=O)[O-])CC2)[NH+]2CCCC2)C=C1	REAL300004717620	0	56	0.0	-72.38	418.79	11.20	-61.18
CC1=CC=C(C(CNC(=O)CC2=CC=C(C(=O)[O-])C=C2)[NH+]2CCCC2)C=C1	REAL300004717621	0	53	0.0	-82.39	417.34	11.65	-70.74
CC1=CC=C(C(CNC(=O)CN2C=C(C(=O)[O-])N=N2)[NH+]2CCCC2)C=C1	REAL300004717622	0	49	0.0	-83.32	394.49	7.62	-75.70
CC1=CC=C(C(CNC(=O)C2=CC=C(C(=O)[O-])C(C)=N2)[NH+]2CCCC2)C=C1	REAL300004717623	0	52	0.0	-63.88	406.26	9.74	-54.14
CC1=CC=C(C(CNC(=O)C2=CC=C(C(=O)[O-])C=C2)[NH+]2CCCC2)C=C1	REAL300004717624	0	50	0.0	-73.18	392.66	10.97	-62.21
CC1=CC=C(C(CNC(=O)[C@H]2CC[C@@H](C(=O)[O-])C2)[NH+]2CCCC2)C=C1	REAL300004717625	0	53	0.0	-77.68	400.75	10.55	-67.13
CC1=CC=C(C(CNC(=O)C2=CC=CC(CC(=O)[O-])=C2)[NH+]2CCCC2)C=C1	REAL300004717626	0	53	0.0	-74.18	413.70	11.63	-62.55
CC1=CC=C(C(CNC(=O)C2=C(CC(=O)[O-])OC=C2)[NH+]2CCCC2)C=C1	REAL300004717627	0	50	0.0	-72.12	395.10	9.88	-62.24
CC1=COC(CC(=O)[O-])=C1C(=O)NCC(C1=CC=C(C)C=C1)[NH+]1CCCC1	REAL300004717628	0	53	0.0	-53.13	421.86	10.49	-42.64
CC1=CC=C(C(CNC(=O)C2=CC(C(=O)[O-])=CC=N2)[NH+]2CCCC2)C=C1	REAL300004717629	0	49	0.0	-69.29	390.27	9.25	-60.04
CC1=CC=C(C(CNC(=O)C23CC(C(=O)[O-])(C2)C3)[NH+]2CCCC2)C=C1	REAL300004717630	0	51	0.0	-71.34	396.20	10.53	-60.81
CC1=CC=C(C(CNC(=O)C2(C(=O)[O-])CCC2)[NH+]2CCCC2)C=C1	REAL300004717631	0	50	0.0	-50.63	379.98	9.94	-40.69
CC1=CC=C(C(CNC(=O)C(C)(C)C(=O)[O-])[NH+]2CCCC2)C=C1	REAL300004717632	0	49	0.0	-71.52	371.37	10.07	-61.45
CC1=CC=C(C(CNC(=O)CC2CCC(C(=O)[O-])CC2)[NH+]2CCCC2)C=C1	REAL300004717633	0	59	0.0	-76.97	437.47	11.90	-65.07
CC1=CC=C(C(CNC(=O)C23CCC(C(=O)[O-])(CC2)C3)[NH+]2CCCC2)C=C1	REAL300004717634	0	57	0.0	-83.88	411.82	10.73	-73.15
CC1=CC=C(C(CNC(=O)C23CCC(C(=O)[O-])(CC2)CC3)[NH+]2CCCC2)C=C1	REAL300004717635	0	60	0.0	-75.65	436.53	11.86	-63.79
CC1=CC=C(C(CNC(=O)CC(C)(C)CC(=O)[O-])[NH+]2CCCC2)C=C1	REAL300004717636	0	55	0.0	-70.41	400.66	10.28	-60.13
CC1=CC=C(C(CNC(=O)CCCC(=O)[O-])[NH+]2CCCC2)C=C1	REAL300004717637	0	49	0.0	-72.76	378.31	9.46	-63.30
CC1=CC=C(C(CNC(=O)CC(C)CC(=O)[O-])[NH+]2CCCC2)C=C1	REAL300004717638	0	52	0.0	-72.14	390.91	9.91	-62.23
CC1=CC=C(C(CNC(=O)C2=CC=NC3=C(C(=O)[O-])C=NN32)[NH+]2CCCC2)C=C1	REAL300004717639	0	52	0.0	-75.94	414.44	10.25	-65.69
CC1=CC=C(C(CNC(=O)C2=NOC(C(=O)[O-])=C2)[NH+]2CCCC2)C=C1	REAL300004717640	0	46	0.0	-61.80	373.54	8.53	-53.27
CC1=CC=C(C(CNC(=O)C2(C(=O)[O-])CCCC2)[NH+]2CCCC2)C=C1	REAL300004717641	0	53	0.0	-52.70	397.33	10.63	-42.07
CC1=C(C(=O)NCC(C2=CC=C(C)C=C2)[NH+]2CCCC2)C=C(C(=O)[O-])O1	REAL300004717642	0	50	0.0	-66.81	395.80	10.10	-56.71
CC1=C(C(=O)[O-])OC(C(=O)NCC(C2=CC=C(C)C=C2)[NH+]2CCCC2)=C1	REAL300004717643	0	50	0.0	-63.10	397.02	9.93	-53.17
CC1=CC=C(C(CNC(=O)CN2C=C(C(=O)[O-])C=N2)[NH+]2CCCC2)C=C1	REAL300004717644	0	50	0.0	-79.87	398.25	9.00	-70.87
CC1=CC=C(C(CNC(=O)C2=CC=C(C=CC(=O)[O-])O2)[NH+]2CCCC2)C=C1	REAL300004717645	0	51	0.0	-67.13	412.11	10.53	-56.60
CC1=CC=C(C(CNC(=O)C2(C(=O)[O-])CC3(CCC3)C2)[NH+]2CCCC2)C=C1	REAL300004717646	0	57	0.0	-40.71	409.66	10.90	-29.81
CC1=CC=C(C(CNC(=O)C2=CC=C(OCC(=O)[O-])C=C2)[NH+]2CCCC2)C=C1	REAL300004717647	0	54	0.0	-73.72	423.60	11.15	-62.57
CC1=CC=C(C(CNC(=O)CCSCC(=O)[O-])[NH+]2CCCC2)C=C1	REAL300004717648	0	50	0.0	-70.07	401.34	10.05	-60.02
CC1=CC=C(C(CNC(=O)C2=CC=C(C(=O)[O-])C=N2)[NH+]2CCCC2)C=C1	REAL300004717649	0	49	0.0	-64.06	390.08	9.23	-54.83
CC1=CC=C(C(CNC(=O)COCC(=O)[O-])[NH+]2CCCC2)C=C1	REAL300004717650	0	47	0.0	-74.59	370.44	8.71	-65.88
CC1=CC=C(C(CNC(=O)C2=CC(C(=O)[O-])=NN2C)[NH+]2CCCC2)C=C1	REAL300004717651	0	50	0.0	-81.47	392.29	8.79	-72.68
CC1=CC=C(C(CNC(=O)[C@H]2C[C@@H](C)[C@H](C(=O)[O-])O2)[NH+]2CCCC2)C=C1	REAL300004717652	0	54	0.0	-76.44	404.84	10.04	-66.40
CC1=CC=C(C(CNC(=O)C(C)(C)CCC(=O)[O-])[NH+]2CCCC2)C=C1	REAL300004717653	0	55	0.0	-74.82	409.45	10.41	-64.41
CC1=CC=C(C(CNC(=O)C2=CC=C(CC(=O)[O-])C=C2)[NH+]2CCCC2)C=C1	REAL300004717654	0	53	0.0	-71.12	414.77	11.65	-59.47
CC1=CC=C(C(CNC(=O)C2=CC=C(C=CC(=O)[O-])C=C2)[NH+]2CCCC2)C=C1	REAL300004717655	0	54	0.0	-75.71	424.67	12.17	-63.54
CC1=CC=C(C(CNC(=O)C=CC2=CC(C(=O)[O-])=CO2)[NH+]2CCCC2)C=C1	REAL300004717656	0	51	0.0	-73.15	411.74	10.40	-62.75
CC1=CC=C(C(CNC(=O)C2=CC=CC=C2CCC(=O)[O-])[NH+]2CCCC2)C=C1	REAL300004717657	0	56	0.0	-74.74	428.01	12.49	-62.25
CC1=CC=C(C(CNC(=O)COCC2=C(C(=O)[O-])N=CO2)[NH+]2CCCC2)C=C1	REAL300004717658	0	53	0.0	-81.19	425.44	6.71	-74.48
CC1=CC=C(C(CNC(=O)C=CC2=CC=C(C(=O)[O-])O2)[NH+]2CCCC2)C=C1	REAL300004717659	0	51	0.0	-70.41	412.11	10.67	-59.74
CC1=CC=C(C(CNC(=O)[C@H]2CC[C@@H](C(=O)[O-])C2)[NH+]2CCCC2)C=C1	REAL300004717660	0	53	0.0	-77.68	400.75	10.55	-67.13
CC1=CC=C(C(CNC(=O)C2=CC=C(C)C(C(=O)[O-])=C2)[NH+]2CCCC2)C=C1	REAL300004717661	0	53	0.0	-80.92	409.28	11.50	-69.42
CC1=CC=C(C(CNC(=O)C2=CN=CC(C(=O)[O-])=C2)[NH+]2CCCC2)C=C1	REAL300004717662	0	49	0.0	-73.47	387.83	9.17	-64.30
CC1=CC=C(C(CNC(=O)C2=CC(C(=O)[O-])=CN=C2C)[NH+]2CCCC2)C=C1	REAL300004717663	0	52	0.0	-62.52	403.80	9.82	-52.70
CC1=CC=C(C(CNC(=O)CN2C=CC(C(=O)[O-])=N2)[NH+]2CCCC2)C=C1	REAL300004717664	0	50	0.0	-88.04	398.67	9.05	-78.99
CC1=CC=C(C(CNC(=O)CCCN2C=CC(C(=O)[O-])=N2)[NH+]2CCCC2)C=C1	REAL300004717665	0	56	0.0	-90.67	441.19	10.39	-80.28
CC1=CC=C(C(CNC(=O)[C@H]2CC[C@H]2C(=O)[O-])[NH+]2CCCC2)C=C1	REAL300004717666	0	50	0.0	-60.38	376.30	9.93	-50.45
CC1=CC=C(C(CNC(=O)[C@H]2CC[C@@H](CCC(=O)[O-])O2)[NH+]2CCCC2)C=C1	REAL300004717667	0	57	0.0	-81.64	426.30	10.48	-71.16
CC1=CC=C(C(CNC(=O)CC[C@@H]2C[C@H](C(=O)[O-])CO2)[NH+]2CCCC2)C=C1	REAL300004717668	0	57	0.0	-72.57	435.35	9.74	-62.83
CC1=CC=C(C(CNC(=O)[C@H]2CC[C@H]2C(=O)[O-])[NH+]2CCCC2)C=C1	REAL300004717669	0	50	0.0	-60.38	376.30	9.93	-50.45
CC1=CC=C(C(CNC(=O)[C@H]2C[C@H]2C(=O)[O-])[NH+]2CCCC2)C=C1	REAL300004717670	0	47	0.0	-59.53	364.27	10.07	-49.46
CC1=C(C(=O)NCC(C2=CC=C(C)C=C2)[NH+]2CCCC2)OC(C(=O)[O-])=C1	REAL300004717671	0	50	0.0	-63.30	396.91	10.04	-53.26
CC1=CC=C(C(CNC(=O)[C@@H]2C3C=CC(CC3)[C@@H]2C(=O)[O-])[NH+]2CCCC2)C=C1	REAL300004717672	0	58	0.0	-44.60	412.70	12.77	-31.83
CCC(C(=O)[O-])C(=O)NCC(C1=CC=C(C)C=C1)[NH+]1CCCC1	REAL300004717673	0	49	0.0	-53.38	376.29	9.30	-44.08
CC1=CC=C(C(CNC(=O)C(C(=O)[O-])C(C)C)[NH+]2CCCC2)C=C1	REAL300004717674	0	52	0.0	-53.67	392.37	9.86	-43.81
CC1=CC=C(C(CNC(=O)[C@H]2CCCC[C@H]2C(=O)[O-])[NH+]2CCCC2)C=C1	REAL300004717675	0	56	0.0	-73.30	400.67	12.31	-60.99
CC1=CC=C(C(CNC(=O)CN2CCCC(C(=O)[O-])C2)[NH+]2CCCC2)C=C1	REAL300004717676	1	58	0.0	-70.65	431.86	9.01	-61.64
CC1=CC=C(C(CNC(=O)[C@@H]2C[C@H]2C(=O)[O-])[NH+]2CCCC2)C=C1	REAL300004717677	0	47	0.0	-67.32	369.53	9.50	-57.82
CC1=CC=C(C(CNC(=O)C2(C(=O)[O-])CC2C2=CC=CC=C2)[NH+]2CCCC2)C=C1	REAL300004717678	0	57	0.0	-50.19	432.60	12.79	-37.40
CC1=CC=C(C(CNC(=O)C2CC3(CC3C(=O)[O-])C2)[NH+]2CCCC2)C=C1	REAL300004717679	0	54	0.0	-71.00	413.75	11.29	-59.71
CC1=CC=C(C(CNC(=O)[C@H]2C[C@@H](C(=O)[O-])C2)[NH+]2CCCC2)C=C1	REAL300004717680	0	50	0.0	-72.05	384.82	9.94	-62.11
CC1=CC=C(C(CNC(=O)[C@H]2C[C@]2(C(=O)[O-])C(C)C)[NH+]2CCCC2)C=C1	REAL300004717681	0	56	0.0	-76.96	420.20	12.75	-64.21
CC1=CC=C(C(CNC(=O)C2=CC(C(=O)[O-])=CC=C2C)[NH+]2CCCC2)C=C1	REAL300004717682	0	53	0.0	-63.94	409.15	11.63	-52.31
CC1=CC=C(C(CNC(=O)C2CC(C)(C(=O)[O-])C2)[NH+]2CCCC2)C=C1	REAL300004717683	0	53	0.0	-65.71	400.67	10.26	-55.45
CC1=CC=C(C(CNC(=O)C2=C(C(=O)[O-])SC=C2)[NH+]2CCCC2)C=C1	REAL300004717684	0	47	0.0	-72.20	382.67	10.76	-61.44
CC1=CC=C(C(CNC(=O)C2=CC(C(=O)[O-])=NN2)[NH+]2CCCC2)C=C1	REAL300004717685	0	47	0.0	-77.27	376.53	7.39	-69.88
CC1=CC=C(C(CNC(=O)C2=CN=CC(C(=O)[O-])=C2C)[NH+]2CCCC2)C=C1	REAL300004717686	0	52	0.0	-71.03	398.78	9.72	-61.31
CCCC(C(=O)[O-])C(=O)NCC(C1=CC=C(C)C=C1)[NH+]1CCCC1	REAL300004717687	0	52	0.0	-53.78	391.17	10.28	-43.50
CC1=CC=C(C(CNC(=O)C2=CC=C(C(=O)[O-])C=C2C)[NH+]2CCCC2)C=C1	REAL300004717688	0	53	0.0	-73.82	408.55	11.62	-62.20
CC1=CC=C(C(CNC(=O)C2=CC=C(C(=O)[O-])C=C2Cl)[NH+]2CCCC2)C=C1	REAL300004717689	0	50	0.0	-71.86	405.05	11.45	-60.41
CC1=CC=C(C(CNC(=O)C2CC3(CC(C(=O)[O-])C3)C2)[NH+]2CCCC2)C=C1	REAL300004717690	0	57	0.0	-75.36	433.96	11.83	-63.53
COC1=CC(C(=O)[O-])=NC(C(=O)NCC(C2=CC=C(C)C=C2)[NH+]2CCCC2)=C1	REAL300004717691	0	53	0.0	-60.54	420.52	8.56	-51.98
CC1=CC=C(C(CNC(=O)C2=CC=C(C(=O)[O-])N2C)[NH+]2CCCC2)C=C1	REAL300004717692	0	51	0.0	-66.76	391.98	10.33	-56.43
CC1=CC=C(C(CNC(=O)C2(C(=O)[O-])CC=CC2)[NH+]2CCCC2)C=C1	REAL300004717693	0	51	0.0	-56.21	389.02	10.49	-45.72
CC1=CC=C(C(CNC(=O)C2=CC=C(CCC(=O)[O-])C=C2)[NH+]2CCCC2)C=C1	REAL300004717694	0	56	0.0	-73.11	436.17	12.45	-60.66
CC1=NNC(C(=O)NCC(C2=CC=C(C)C=C2)[NH+]2CCCC2)=C1C(=O)[O-]	REAL300004717695	0	50	0.0	-71.57	388.20	8.78	-62.79
CC1=CC=C(C(CNC(=O)CC2(CC(=O)[O-])CC2)[NH+]2CCCC2)C=C1	REAL300004717696	0	53	0.0	-66.20	399.25	11.17	-55.03
CC1=CC=C(C(CNC(=O)C2CC3(C2)C(C(=O)[O-])C3(F)F)[NH+]2CCCC2)C=C1	REAL300004717697	0	54	0.0	-72.28	425.58	11.35	-60.93
CC1=CC=C(C(CNC(=O)C2=CSC(C(=O)[O-])=N2)[NH+]2CCCC2)C=C1	REAL300004717698	0	46	0.0	-59.43	382.23	8.10	-51.33
COC(C(=O)[O-])C(=O)NCC(C1=CC=C(C)C=C1)[NH+]1CCCC1	REAL300004717699	0	47	0.0	-55.27	367.55	8.57	-46.70
CC1=CC=C(C(CNC(=O)[C@@]2(C)C[C@H]2C(=O)[O-])[NH+]2CCCC2)C=C1	REAL300004717700	0	50	0.0	-70.95	387.39	9.93	-61.02
CC1=C(C(=O)NCC(C2=CC=C(C)C=C2)[NH+]2CCCC2)C=C(C(=O)[O-])S1	REAL300004717701	0	50	0.0	-63.98	403.10	10.82	-53.16
CC1=CC=C(C(CNC(=O)C2=C(F)C=CC(C(=O)[O-])=C2C)[NH+]2CCCC2)C=C1	REAL300004717702	0	53	0.0	-63.20	417.10	11.24	-51.96
CC1=CC=C(C(CNC(=O)CCC2=CC=CN=C2C(=O)[O-])[NH+]2CCCC2)C=C1	REAL300004717703	0	55	0.0	-69.43	426.40	10.42	-59.01
CC1=CC=C(C(CNC(=O)C23CC(C(=O)[O-])(C2)CO3)[NH+]2CCCC2)C=C1	REAL300004717704	0	52	0.0	-66.74	403.27	8.52	-58.22
CC1=CC=C(C(CNC(=O)C(C)C(=O)[O-])[NH+]2CCCC2)C=C1	REAL300004717705	0	46	0.0	-68.70	352.58	9.56	-59.14
CC1=CC=C(C(CNC(=O)/C=C/C2=CC=C(C(=O)[O-])C=C2)[NH+]2CCCC2)C=C1	REAL300004717706	0	54	0.0	-77.20	427.19	12.14	-65.06
CC1=CC=C(C(CNC(=O)C2(C(=O)[O-])CC2C)[NH+]2CCCC2)C=C1	REAL300004717707	0	50	0.0	-50.19	381.79	10.05	-40.14
CC1=CC=C(C(CNC(=O)C2(C(=O)[O-])CC3(CCC3)C2)[NH+]2CCCC2)C=C1	REAL300004717708	0	57	0.0	-40.71	409.66	10.90	-29.81
CC1=CC=C(C(CNC(=O)C2=C(C(=O)[O-])C=NN2C)[NH+]2CCCC2)C=C1	REAL300004717709	0	50	0.0	-76.52	380.19	10.55	-65.97
CC1=CC=C(C(CNC(=O)C2=CC3=C(N2)C(C(=O)[O-])=CS3)[NH+]2CCCC2)C=C1	REAL300004717710	0	51	0.0	-65.74	417.73	9.95	-55.79
CC1=CC=C(C(CNC(=O)C2=CC3=C(C=C(C(=O)[O-])S3)N2)[NH+]2CCCC2)C=C1	REAL300004717711	0	51	0.0	-75.62	417.92	10.10	-65.52
CC1=CC=C(C(CNC(=O)C2=CC3=C(N2)C(C(=O)[O-])=CO3)[NH+]2CCCC2)C=C1	REAL300004717712	0	51	0.0	-67.37	409.19	9.11	-58.26
CC1=CC=C(C(CNC(=O)C2=CC=CC(C(=O)[O-])=C2C)[NH+]2CCCC2)C=C1	REAL300004717713	0	53	0.0	-79.33	403.46	11.53	-67.80
CC1=CC=C(C(CNC(=O)C=CC2=CC=C(C(=O)[O-])N=C2)[NH+]2CCCC2)C=C1	REAL300004717714	0	53	0.0	-78.85	422.96	10.37	-68.48
C=C1CCC1(C(=O)[O-])C(=O)NCC(C1=CC=C(C)C=C1)[NH+]1CCCC1	REAL300004717715	0	51	0.0	-52.53	394.05	10.34	-42.19
CC1=CC=C(C(CNC(=O)C2=CC(C(=O)[O-])=CS2)[NH+]2CCCC2)C=C1	REAL300004717716	0	47	0.0	-75.84	385.89	9.98	-65.86
CC1=CC=C(C(CNC(=O)[C@@H]2[C@H]3CC[C@H](O3)[C@@H]2C(=O)[O-])[NH+]2CCCC2)C=C1	REAL300004717717	0	55	0.0	-63.94	397.44	9.89	-54.05
CC1=CC=C(C(CNC(=O)[C@@]2(C(C)C)C[C@H]2C(=O)[O-])[NH+]2CCCC2)C=C1	REAL300004717718	0	56	0.0	-59.59	421.07	10.80	-48.79
CC1=CC=C(C(CNC(=O)CC2=CC=C(C(=O)[O-])C=C2C)[NH+]2CCCC2)C=C1	REAL300004717719	0	56	0.0	-84.20	433.97	12.03	-72.17
CC1=CC=C(C(CNC(=O)CC2=CC(C(=O)[O-])=CS2)[NH+]2CCCC2)C=C1	REAL300004717720	0	50	0.0	-80.01	408.88	10.78	-69.23
CC1=CC=C(C(CNC(=O)CC2=CC=C(C(=O)[O-])C(F)=C2)[NH+]2CCCC2)C=C1	REAL300004717721	0	53	0.0	-85.67	421.88	11.67	-74.00
CC1=CC=C(C(CNC(=O)[C@H]2[C@@H](C(=O)[O-])C2(C)C)[NH+]2CCCC2)C=C1	REAL300004717722	0	53	0.0	-57.54	384.49	9.89	-47.65
CC1=CC=C(C(CNC(=O)C23CCC(C(=O)[O-])(CC2)CC3)[NH+]2CCCC2)C=C1	REAL300004717723	0	60	0.0	-75.65	436.53	11.86	-63.79
CC(CNC(=O)C1=CC=C(C(=O)[O-])C=C1)[NH+]1CCC(C)CC1	REAL300004717724	0	46	0.0	-73.79	346.11	8.61	-65.18
CC(CNC(=O)C1=CC=CC(OCC(=O)[O-])=C1)[NH+]1CCC(C)CC1	REAL300004717725	0	50	0.0	-81.11	378.54	9.19	-71.92
CC(CNC(=O)C1=CC=CC(C(=O)[O-])=C1)[NH+]1CCC(C)CC1	REAL300004717726	0	46	0.0	-84.89	345.77	8.52	-76.37
CC(CNC(=O)C1=CC=C(C(=O)[O-])S1)[NH+]1CCC(C)CC1	REAL300004717727	0	43	0.0	-63.99	340.41	7.77	-56.22
CC(CNC(=O)C1=CC=CC(C(=O)[O-])=N1)[NH+]1CCC(C)CC1	REAL300004717728	0	45	0.0	-53.82	343.90	6.79	-47.03
CC(SC1=CC=CC=C1C(=O)NCC(C)[NH+]1CCC(C)CC1)C(=O)[O-]	REAL300004717729	0	53	0.0	-79.71	402.11	10.76	-68.95
CCOC1=CC(C(=O)NCC(C)[NH+]2CCC(C)CC2)=CC=C1OCC(=O)[O-]	REAL300004717730	0	57	0.0	-80.00	427.84	9.47	-70.53
CC(CNC(=O)CCC1=CC=C(C(=O)[O-])C=C1)[NH+]1CCC(C)CC1	REAL300004717731	0	52	0.0	-78.11	391.97	10.04	-68.07
CC(CNC(=O)C1=CC=NC(C(=O)[O-])=C1)[NH+]1CCC(C)CC1	REAL300004717732	0	45	0.0	-87.57	341.85	6.76	-80.81
CC(CNC(=O)C=CC1=CC=C(C(=O)[O-])C=C1)[NH+]1CCC(C)CC1	REAL300004717733	0	50	0.0	-78.47	380.27	9.72	-68.75
CC(CNC(=O)CNS(=O)(=O)C1=CC=C(C(=O)[O-])C=C1)[NH+]1CCC(C)CC1	REAL300004717734	0	54	0.0	-77.11	424.63	4.93	-72.18
CC(CNC(=O)C1=CC(C(=O)[O-])=CC([N+](=O)[O-])=C1)[NH+]1CCC(C)CC1	REAL300004717735	0	48	0.0	-58.00	373.92	9.20	-48.80
CC(CNC(=O)C1=CC(C(=O)[O-])=CC([N+](=O)[O-])=C1)[NH+]1CCC(C)CC1	REAL300004717736	0	48	0.0	-58.00	373.92	9.20	-48.80
CC1=C(C(=O)[O-])C=NN1C1=CC=C(C(=O)NCC(C)[NH+]2CCC(C)CC2)C=C1	REAL300004717737	0	56	0.0	-81.66	421.12	10.17	-71.49
CC(CNC(=O)C1=CC(C(=O)[O-])=NN1C1=CC=CC=C1)[NH+]1CCC(C)CC1	REAL300004717738	0	53	0.0	-72.10	405.73	9.92	-62.18
CC(CNC(=O)CCC1=CC=CC=C1C(=O)[O-])[NH+]1CCC(C)CC1	REAL300004717739	0	52	0.0	-63.82	383.46	9.80	-54.02
CC1=CC(C(=O)NCC(C)[NH+]2CCC(C)CC2)=CC(C)=C1OCC(=O)[O-]	REAL300004717740	0	56	0.0	-77.04	421.22	10.43	-66.61
CC(CNC(=O)CC1=CC=CC(C(=O)[O-])=C1)[NH+]1CCC(C)CC1	REAL300004717741	0	49	0.0	-80.83	370.79	9.29	-71.54
CC(CNC(=O)C1CCCC(C(=O)[O-])C1)[NH+]1CCC(C)CC1	REAL300004717742	0	52	0.0	-82.88	365.51	8.63	-74.25
CC(CNC(=O)C1=CC=C(C(=O)[O-])N=C1)[NH+]1CCC(C)CC1	REAL300004717743	0	45	0.0	-73.02	342.00	6.82	-66.20
CC(CNC(=O)C1=CC=C(C(=O)[O-])C=N1)[NH+]1CCC(C)CC1	REAL300004717744	0	45	0.0	-61.87	344.94	7.16	-54.71
CC(CNC(=O)C1=CC=C(C(=O)[O-])C=C1F)[NH+]1CCC(C)CC1	REAL300004717745	0	46	0.0	-74.71	350.64	8.68	-66.03
CC(CNC(=O)C1=CN=C(C(=O)[O-])C=N1)[NH+]1CCC(C)CC1	REAL300004717746	0	44	0.0	-65.03	340.45	5.33	-59.70
CC(CNC(=O)[C@H]1CC[C@H](C(=O)[O-])CC1)[NH+]1CCC(C)CC1	REAL300004717747	0	52	0.0	-72.03	370.95	8.82	-63.21
CC(CNC(=O)C1CCC(C(=O)[O-])CC1)[NH+]1CCC(C)CC1	REAL300004717748	0	52	0.0	-73.55	365.80	8.95	-64.60
CC(CNC(=O)CC1=CC=C(C(=O)[O-])C=C1)[NH+]1CCC(C)CC1	REAL300004717749	0	49	0.0	-86.30	370.57	9.22	-77.08
CC(CNC(=O)CN1C=C(C(=O)[O-])N=N1)[NH+]1CCC(C)CC1	REAL300004717750	0	45	0.0	-87.22	347.58	5.18	-82.04
CC1=NC(C(=O)NCC(C)[NH+]2CCC(C)CC2)=CC=C1C(=O)[O-]	REAL300004717751	0	48	0.0	-61.51	359.75	7.37	-54.14
CC(CNC(=O)C1=CC(Br)=CC(C(=O)[O-])=C1)[NH+]1CCC(C)CC1	REAL300004717752	0	46	0.0	-76.84	367.04	9.13	-67.71
CC(CNC(=O)C1=CC=C(C(=O)[O-])C=C1)[NH+]1CCC(C)CC1	REAL300004717753	0	46	0.0	-73.79	346.11	8.61	-65.18
CC(CNC(=O)C1=CC=CC(CC(=O)[O-])=C1)[NH+]1CCC(C)CC1	REAL300004717754	0	49	0.0	-77.50	368.10	9.31	-68.19
CC(CNC(=O)C1=CC=CC=C1C1=CC=CC=C1C(=O)[O-])[NH+]1CCC(C)CC1	REAL300004717755	0	56	0.0	-64.85	413.59	12.27	-52.58
CC(CNC(=O)C1=C(CC(=O)[O-])OC=C1)[NH+]1CCC(C)CC1	REAL300004717756	0	46	0.0	-73.05	348.57	7.52	-65.53
CC1=COC(CC(=O)[O-])=C1C(=O)NCC(C)[NH+]1CCC(C)CC1	REAL300004717757	0	49	0.0	-53.60	376.68	8.42	-45.18
CC(CNC(=O)C1=CC(C(=O)[O-])=CC=N1)[NH+]1CCC(C)CC1	REAL300004717758	0	45	0.0	-69.80	345.06	7.21	-62.59
CC(CNC(=O)CC1CCC(C(=O)[O-])CC1)[NH+]1CCC(C)CC1	REAL300004717759	0	55	0.0	-80.03	390.55	9.45	-70.58
CC(CNC(=O)C12CCC(C(=O)[O-])(CC1)C2)[NH+]1CCC(C)CC1	REAL300004717760	0	53	0.0	-81.31	380.90	8.66	-72.65
CC(CNC(=O)C12CCC(C(=O)[O-])(CC1)CC2)[NH+]1CCC(C)CC1	REAL300004717761	0	56	0.0	-75.95	390.37	9.18	-66.77
CC(CNC(=O)C1=CC=NC2=C(C(=O)[O-])C=NN21)[NH+]1CCC(C)CC1	REAL300004717762	0	48	0.0	-70.22	367.63	7.83	-62.39
CC(CNC(=O)C1=C(CC(=O)[O-])C2=CC=CC=C2N1)[NH+]1CCC(C)CC1	REAL300004717763	0	53	0.0	-78.70	398.27	9.31	-69.39
CC(CNC(=O)CC1CCCC2=CC=C(C(=O)[O-])C=C21)[NH+]1CCC(C)CC1	REAL300004717764	0	59	0.0	-70.67	424.71	11.43	-59.24
CC1=C(C(=O)NCC(C)[NH+]2CCC(C)CC2)C=C(C(=O)[O-])O1	REAL300004717765	0	46	0.0	-63.91	350.67	8.04	-55.87
CC1=C(C(=O)[O-])OC(C(=O)NCC(C)[NH+]2CCC(C)CC2)=C1	REAL300004717766	0	46	0.0	-58.67	351.81	7.90	-50.77
CC(CNC(=O)CN1C=C(C(=O)[O-])C=N1)[NH+]1CCC(C)CC1	REAL300004717767	0	46	0.0	-81.97	354.27	7.03	-74.94
CC(CNC(=O)C1=CC=C(C=CC(=O)[O-])O1)[NH+]1CCC(C)CC1	REAL300004717768	0	47	0.0	-62.32	365.67	8.19	-54.13
CC(CNC(=O)C1(C(=O)[O-])CC2(CCC2)C1)[NH+]1CCC(C)CC1	REAL300004717769	0	53	0.0	-50.42	377.93	8.97	-41.45
CC(CNC(=O)C1=CC=C(OCC(=O)[O-])C=C1)[NH+]1CCC(C)CC1	REAL300004717770	0	50	0.0	-74.09	377.13	8.88	-65.21
CC(CNC(=O)C1CC(C(=O)[O-])=NN1C1=CC=CC=C1)[NH+]1CCC(C)CC1	REAL300004717771	0	55	0.0	-78.71	415.57	9.47	-69.24
CC(CNC(=O)CCSCC(=O)[O-])[NH+]1CCC(C)CC1	REAL300004717772	0	46	0.0	-70.50	355.59	7.72	-62.78
CC(CNC(=O)C1=CC=C(C(=O)[O-])C=N1)[NH+]1CCC(C)CC1	REAL300004717773	0	45	0.0	-61.87	344.94	7.16	-54.71
CC(CNC(=O)C1=CC(C(=O)[O-])=NN1C)[NH+]1CCC(C)CC1	REAL300004717774	0	46	0.0	-69.27	347.82	6.20	-63.07
CC(CNC(=O)[C@H]1C[C@@H](C)[C@H](C(=O)[O-])O1)[NH+]1CCC(C)CC1	REAL300004717775	0	50	0.0	-78.35	368.21	8.07	-70.28
CC(CNC(=O)C1=CC=C(CC(=O)[O-])C=C1)[NH+]1CCC(C)CC1	REAL300004717776	0	49	0.0	-69.85	368.30	9.38	-60.47
CC(CNC(=O)C1=CC=C(C=CC(=O)[O-])C=C1)[NH+]1CCC(C)CC1	REAL300004717777	0	50	0.0	-75.86	378.20	9.90	-65.96
CC(CNC(=O)C=CC1=CC(C(=O)[O-])=CO1)[NH+]1CCC(C)CC1	REAL300004717778	0	47	0.0	-74.32	364.82	7.98	-66.34
CC(CNC(=O)C1=CC=CC=C1CCC(=O)[O-])[NH+]1CCC(C)CC1	REAL300004717779	0	52	0.0	-78.95	380.77	10.08	-68.87
CC(CNC(=O)COCC1=C(C(=O)[O-])N=CO1)[NH+]1CCC(C)CC1	REAL300004717780	0	49	0.0	-80.79	378.52	4.27	-76.52
CC(CNC(=O)C=CC1=CC=C(C(=O)[O-])O1)[NH+]1CCC(C)CC1	REAL300004717781	0	47	0.0	-67.56	366.73	8.41	-59.15
CC1=CC=C(C(=O)NCC(C)[NH+]2CCC(C)CC2)C=C1C(=O)[O-]	REAL300004717782	0	49	0.0	-85.76	365.21	9.14	-76.62
CC(CNC(=O)C1=CN=CC(C(=O)[O-])=C1)[NH+]1CCC(C)CC1	REAL300004717783	0	45	0.0	-76.23	341.07	6.76	-69.47
CC1=NC=C(C(=O)[O-])C=C1C(=O)NCC(C)[NH+]1CCC(C)CC1	REAL300004717784	0	48	0.0	-57.14	357.29	7.36	-49.78
CC(CNC(=O)CN1C=CC(C(=O)[O-])=N1)[NH+]1CCC(C)CC1	REAL300004717785	0	46	0.0	-94.03	352.19	6.78	-87.25
CC(CNC(=O)CCCN1C=CC(C(=O)[O-])=N1)[NH+]1CCC(C)CC1	REAL300004717786	0	52	0.0	-93.97	395.44	8.06	-85.91
CC(CNC(=O)[C@H]1CC[C@@H](CCC(=O)[O-])O1)[NH+]1CCC(C)CC1	REAL300004717787	0	53	0.0	-81.10	391.23	8.80	-72.30
CC(CNC(=O)CC[C@@H]1C[C@H](C(=O)[O-])CO1)[NH+]1CCC(C)CC1	REAL300004717788	0	53	0.0	-73.71	390.29	7.69	-66.02
CC1=C(C(=O)NCC(C)[NH+]2CCC(C)CC2)OC(C(=O)[O-])=C1	REAL300004717789	0	46	0.0	-57.52	350.36	7.69	-49.83
CC(CNC(=O)[C@@H]1C2C=CC(CC2)[C@@H]1C(=O)[O-])[NH+]1CCC(C)CC1	REAL300004717790	0	54	0.0	-59.31	377.53	9.74	-49.57
CC(CNC(=O)[C@H]1CCCC[C@H]1C(=O)[O-])[NH+]1CCC(C)CC1	REAL300004717791	0	52	0.0	-73.76	359.39	9.32	-64.44
CC(CNC(=O)CN1CCCC(C(=O)[O-])C1)[NH+]1CCC(C)CC1	REAL300004717792	1	54	0.0	-69.77	386.71	6.94	-62.83
CC(CNC(=O)C1(C(=O)[O-])CC1C1=CC=CC=C1)[NH+]1CCC(C)CC1	REAL300004717793	0	53	0.0	-59.39	397.03	10.69	-48.70
CC(CNC(=O)C1=C(CC(=O)[O-])C2=CC=CC=C2N1)[NH+]1CCC(C)CC1	REAL300004717794	0	53	0.0	-78.70	398.27	9.31	-69.39
CC(CNC(=O)CN1C=C(C(=O)[O-])C2=CC=CC=C21)[NH+]1CCC(C)CC1	REAL300004717795	0	53	0.0	-95.50	404.13	10.74	-84.76
CC(CNC(=O)C1CC2(CC2C(=O)[O-])C1)[NH+]1CCC(C)CC1	REAL300004717796	0	50	0.0	-73.97	367.20	8.94	-65.03
CC(C)[C@@]1(C(=O)[O-])C[C@@H]1C(=O)NCC(C)[NH+]1CCC(C)CC1	REAL300004717797	0	52	0.0	-72.65	377.54	9.73	-62.92
CC1=CC=C(C(=O)[O-])C=C1C(=O)NCC(C)[NH+]1CCC(C)CC1	REAL300004717798	0	49	0.0	-58.19	363.60	9.58	-48.61
CC(CNC(=O)C1=C(C(=O)[O-])SC=C1)[NH+]1CCC(C)CC1	REAL300004717799	0	43	0.0	-71.79	336.24	8.33	-63.46
CC1=C(C(=O)[O-])C=NC=C1C(=O)NCC(C)[NH+]1CCC(C)CC1	REAL300004717800	0	48	0.0	-74.17	353.20	7.69	-66.48
CC1=CC(C(=O)[O-])=CC=C1C(=O)NCC(C)[NH+]1CCC(C)CC1	REAL300004717801	0	49	0.0	-74.11	363.60	9.61	-64.50
CC(CNC(=O)C1=CC=C(C(=O)[O-])C=C1Cl)[NH+]1CCC(C)CC1	REAL300004717802	0	46	0.0	-73.05	358.60	9.10	-63.95
CC(CNC(=O)C1CC2(CC(C(=O)[O-])C2)C1)[NH+]1CCC(C)CC1	REAL300004717803	0	53	0.0	-76.35	386.73	9.38	-66.97
COC1=CC(C(=O)[O-])=NC(C(=O)NCC(C)[NH+]2CCC(C)CC2)=C1	REAL300004717804	0	49	0.0	-52.31	373.62	6.12	-46.19
CC(CNC(=O)C1=CC=C(C(=O)[O-])N1C)[NH+]1CCC(C)CC1	REAL300004717805	0	47	0.0	-73.61	350.16	8.11	-65.50
CC(CNC(=O)C1=CC=C(CCC(=O)[O-])C=C1)[NH+]1CCC(C)CC1	REAL300004717806	0	52	0.0	-73.46	389.70	10.18	-63.28
CC1=NNC(C(=O)NCC(C)[NH+]2CCC(C)CC2)=C1C(=O)[O-]	REAL300004717807	0	46	0.0	-74.12	343.08	6.70	-67.42
CC(CNC(=O)C1CC2(C1)C(C(=O)[O-])C2(F)F)[NH+]1CCC(C)CC1	REAL300004717808	0	50	0.0	-73.25	379.83	9.01	-64.24
CC(CNC(=O)C1=CSC(C(=O)[O-])=N1)[NH+]1CCC(C)CC1	REAL300004717809	0	42	0.0	-52.45	335.79	5.74	-46.71
CC1=C(C(=O)NCC(C)[NH+]2CCC(C)CC2)C=C(C(=O)[O-])S1	REAL300004717810	0	46	0.0	-60.02	356.79	8.72	-51.30
CC(CNC(=O)C1=CC2=C(SC(C(=O)[O-])=C2)S1)[NH+]1CCC(C)CC1	REAL300004717811	0	46	0.0	-75.07	375.58	9.10	-65.97
COC1=CC(C(=O)[O-])=C(Cl)C(C(=O)NCC(C)[NH+]2CCC(C)CC2)=C1	REAL300004717812	0	50	0.0	-76.39	385.24	8.57	-67.82
CC1=C(C(=O)[O-])C=CC(F)=C1C(=O)NCC(C)[NH+]1CCC(C)CC1	REAL300004717813	0	49	0.0	-63.56	375.39	9.29	-54.27
CC(CNC(=O)C1=CC2=C(C(=O)[O-])C=CC=C2S1)[NH+]1CCC(C)CC1	REAL300004717814	0	49	0.0	-81.31	380.94	9.81	-71.50
CC(CNC(=O)CCC1=CC=CN=C1C(=O)[O-])[NH+]1CCC(C)CC1	REAL300004717815	0	51	0.0	-72.56	379.69	8.07	-64.49
CC(CNC(=O)C12CC(C(=O)[O-])(C1)CO2)[NH+]1CCC(C)CC1	REAL300004717816	0	48	0.0	-65.54	356.34	6.11	-59.43
CC(CNC(=O)/C=C/C1=CC=C(C(=O)[O-])C=C1)[NH+]1CCC(C)CC1	REAL300004717817	0	50	0.0	-78.01	381.98	10.11	-67.90
CC(CNC(=O)C1(C(=O)[O-])CC2(CCC2)C1)[NH+]1CCC(C)CC1	REAL300004717818	0	53	0.0	-50.42	377.93	8.97	-41.45
CC(CNC(=O)C1=C(C(=O)[O-])C=NN1C)[NH+]1CCC(C)CC1	REAL300004717819	0	46	0.0	-65.00	351.75	5.94	-59.06
CC(CNC(=O)C1=CC2=C(N1)C(C(=O)[O-])=CS2)[NH+]1CCC(C)CC1	REAL300004717820	0	47	0.0	-60.66	370.95	7.52	-53.14
CC(CNC(=O)C1=CC2=C(C=C(C(=O)[O-])S2)N1)[NH+]1CCC(C)CC1	REAL300004717821	0	47	0.0	-75.65	372.82	8.06	-67.59
CC(CNC(=O)C1=CC2=C(N1)C(C(=O)[O-])=CO2)[NH+]1CCC(C)CC1	REAL300004717822	0	47	0.0	-63.84	363.99	7.07	-56.77
CC1=C(C(=O)[O-])C=CC=C1C(=O)NCC(C)[NH+]1CCC(C)CC1	REAL300004717823	0	49	0.0	-81.67	357.52	9.50	-72.17
CC(CNC(=O)C=CC1=CC=C(C(=O)[O-])N=C1)[NH+]1CCC(C)CC1	REAL300004717824	0	49	0.0	-79.42	376.05	7.94	-71.48
CC(CNC(=O)C1=CC(C(=O)[O-])=CS1)[NH+]1CCC(C)CC1	REAL300004717825	0	43	0.0	-77.49	340.68	7.93	-69.56
CC(CNC(=O)[C@@H]1[C@H]2CC[C@H](O2)[C@@H]1C(=O)[O-])[NH+]1CCC(C)CC1	REAL300004717826	0	51	0.0	-60.79	366.72	6.79	-54.00
CC(CNC(=O)C1=CC=CC2=C(C(=O)[O-])C=CC=C12)[NH+]1CCC(C)CC1	REAL300004717827	0	52	0.0	-81.88	383.60	10.98	-70.90
CC(C)[C@]1(C(=O)NCC(C)[NH+]2CCC(C)CC2)C[C@H]1C(=O)[O-]	REAL300004717828	0	52	0.0	-55.43	378.14	8.45	-46.98
CC1=CC(C(=O)[O-])=CC=C1CC(=O)NCC(C)[NH+]1CCC(C)CC1	REAL300004717829	0	52	0.0	-88.09	387.50	9.76	-78.33
CC(CNC(=O)CC1=CC(C(=O)[O-])=CS1)[NH+]1CCC(C)CC1	REAL300004717830	0	46	0.0	-80.94	362.33	8.43	-72.51
CC(CNC(=O)CC1=CC=C(C(=O)[O-])C(F)=C1)[NH+]1CCC(C)CC1	REAL300004717831	0	49	0.0	-89.21	375.33	9.32	-79.89
CC(CNC(=O)C1=C2CCCCC2=C(C(=O)[O-])S1)[NH+]1CCC(C)CC1	REAL300004717832	0	53	0.0	-64.89	396.46	10.45	-54.44
CC(CNC(=O)C12CCC(C(=O)[O-])(CC1)CC2)[NH+]1CCC(C)CC1	REAL300004717833	0	56	0.0	-75.95	390.37	9.18	-66.77
CC[NH+](CC)CCN(CC1=CC=CC=C1)C(=O)C1=CC=C(C(=O)[O-])C=C1	REAL300004717834	0	52	0.0	-71.95	394.25	11.87	-60.08
CC[NH+](CC)CCN(CC1=CC=CC=C1)C(=O)C1=CC=CC(OCC(=O)[O-])=C1	REAL300004717835	0	56	0.0	-93.56	428.06	12.32	-81.24
CC[NH+](CC)CCN(CC1=CC=CC=C1)C(=O)C1=CC=CC(C(=O)[O-])=C1	REAL300004717836	0	52	0.0	-96.39	394.88	12.10	-84.29
CC[NH+](CC)CCN(CC1=CC=CC=C1)C(=O)C1=CC=C(C(=O)[O-])S1	REAL300004717837	0	49	0.0	-64.00	385.32	11.31	-52.69
CC[NH+](CC)CCN(CC1=CC=CC=C1)C(=O)C1=CC=CC(C(=O)[O-])=N1	REAL300004717838	0	51	0.0	-64.64	388.47	11.76	-52.88
CC[NH+](CC)CCN(CC1=CC=CC=C1)C(=O)CCC1=CC=C(C(=O)[O-])C=C1	REAL300004717839	0	58	0.0	-79.06	447.23	14.19	-64.87
CC[NH+](CC)CCN(CC1=CC=CC=C1)C(=O)C1=CC=NC(C(=O)[O-])=C1	REAL300004717840	0	51	0.0	-96.74	390.95	10.35	-86.39
CC[NH+](CC)CCN(CC1=CC=CC=C1)C(=O)C=CC1=CC=C(C(=O)[O-])C=C1	REAL300004717841	0	56	0.0	-78.78	436.81	13.92	-64.86
CC[NH+](CC)CCN(CC1=CC=CC=C1)C(=O)C1=CC(C(=O)[O-])=CC([N+](=O)[O-])=C1	REAL300004717842	0	54	0.0	-48.12	417.30	12.75	-35.37
CC[NH+](CC)CCN(CC1=CC=CC=C1)C(=O)C1=CC(C(=O)[O-])=CC([N+](=O)[O-])=C1	REAL300004717843	0	54	0.0	-48.12	417.30	12.75	-35.37
CC[NH+](CC)CCN(CC1=CC=CC=C1)C(=O)C1=CC=C(C(=O)[O-])O1	REAL300004717844	0	49	0.0	-46.40	383.01	11.03	-35.37
CC[NH+](CC)CCN(CC1=CC=CC=C1)C(=O)CCC1=CC=CC=C1C(=O)[O-]	REAL300004717845	0	58	0.0	-74.78	437.36	13.87	-60.91
CC[NH+](CC)CCN(CC1=CC=CC=C1)C(=O)CC1=CC=CC(C(=O)[O-])=C1	REAL300004717846	0	55	0.0	-88.76	423.50	13.19	-75.57
CC[NH+](CC)CCN(CC1=CC=CC=C1)C(=O)C1CCCC(C(=O)[O-])C1	REAL300004717847	0	58	0.0	-91.64	420.24	12.45	-79.19
CC[NH+](CC)CCN(CC1=CC=CC=C1)C(=O)C1=CC=C(C(=O)[O-])N=C1	REAL300004717848	0	51	0.0	-73.88	385.93	9.98	-63.90
CC[NH+](CC)CCN(CC1=CC=CC=C1)C(=O)C1=CC=C(C(=O)[O-])C=N1	REAL300004717849	0	51	0.0	-58.87	392.22	11.84	-47.03
CC[NH+](CC)CCN(CC1=CC=CC=C1)C(=O)CC(C)(C)CC(=O)[O-]	REAL300004717850	0	57	0.0	-71.85	409.85	12.11	-59.74
CC[NH+](CC)CCN(CC1=CC=CC=C1)C(=O)C1=CC=C(C(=O)[O-])C=C1F	REAL300004717851	0	52	0.0	-70.80	400.91	12.85	-57.95
CC[NH+](CC)CCN(CC1=CC=CC=C1)C(=O)C1=CN=C(C(=O)[O-])C=N1	REAL300004717852	0	50	0.0	-70.27	387.08	10.00	-60.27
CC[NH+](CC)CCN(CC1=CC=CC=C1)C(=O)[C@H]1CC[C@H](C(=O)[O-])CC1	REAL300004717853	0	58	0.0	-76.65	418.65	12.42	-64.23
CC[NH+](CC)CCN(CC1=CC=CC=C1)C(=O)C1CCC(C(=O)[O-])CC1	REAL300004717854	0	58	0.0	-77.85	418.37	12.37	-65.48
CC[NH+](CC)CCN(CC1=CC=CC=C1)C(=O)CC1=CC=C(C(=O)[O-])C=C1	REAL300004717855	0	55	0.0	-83.89	422.20	13.13	-70.76
CC[NH+](CC)CCN(CC1=CC=CC=C1)C(=O)CN1C=C(C(=O)[O-])N=N1	REAL300004717856	0	51	0.0	-82.49	398.33	9.02	-73.47
CC[NH+](CC)CCN(CC1=CC=CC=C1)C(=O)C1=CC=C(C(=O)[O-])C(C)=N1	REAL300004717857	0	54	0.0	-60.60	403.25	11.89	-48.71
CC[NH+](CC)CCN(CC1=CC=CC=C1)C(=O)C1=CC=C(C(=O)[O-])C=C1	REAL300004717858	0	52	0.0	-71.95	394.25	11.87	-60.08
CC[NH+](CC)CCN(CC1=CC=CC=C1)C(=O)[C@H]1CC[C@@H](C(=O)[O-])C1	REAL300004717859	0	55	0.0	-89.91	411.50	12.36	-77.55
CC[NH+](CC)CCN(CC1=CC=CC=C1)C(=O)C1=CC=CC(CC(=O)[O-])=C1	REAL300004717860	0	55	0.0	-87.01	417.06	12.89	-74.12
CC[NH+](CC)CCN(CC1=CC=CC=C1)C(=O)C1=C(CC(=O)[O-])OC=C1	REAL300004717861	0	52	0.0	-88.65	400.22	11.48	-77.17
CC[NH+](CC)CCN(CC1=CC=CC=C1)C(=O)C1=C(CC(=O)[O-])OC=C1C	REAL300004717862	0	55	0.0	-65.88	425.61	11.97	-53.91
CC[NH+](CC)CCN(CC1=CC=CC=C1)C(=O)C1=CC(C(=O)[O-])=CC=N1	REAL300004717863	0	51	0.0	-71.06	394.22	12.05	-59.01
CC[NH+](CC)CCN(CC1=CC=CC=C1)C(=O)CC1CCC(C(=O)[O-])CC1	REAL300004717864	0	61	0.0	-72.29	436.63	13.28	-59.01
CC[NH+](CC)CCN(CC1=CC=CC=C1)C(=O)CC(C)(C)CC(=O)[O-]	REAL300004717865	0	57	0.0	-71.85	409.85	12.11	-59.74
CC[NH+](CC)CCN(CC1=CC=CC=C1)C(=O)CCCC(=O)[O-]	REAL300004717866	0	51	0.0	-72.58	383.33	11.02	-61.56
CC[NH+](CC)CCN(CC1=CC=CC=C1)C(=O)CC(C)CC(=O)[O-]	REAL300004717867	0	54	0.0	-82.96	400.74	11.66	-71.30
CC[NH+](CC)CCN(CC1=CC=CC=C1)C(=O)C1=CC=NC2=C(C(=O)[O-])C=NN21	REAL300004717868	0	54	0.0	-78.18	419.04	12.54	-65.64
CC[NH+](CC)CCN(CC1=CC=CC=C1)C(=O)C1=NOC(C(=O)[O-])=C1	REAL300004717869	0	48	0.0	-61.59	381.71	10.87	-50.72
CC[NH+](CC)CCN(CC1=CC=CC=C1)C(=O)C1=C(C)OC(C(=O)[O-])=C1	REAL300004717870	0	52	0.0	-69.76	411.45	11.71	-58.05
CC[NH+](CC)CCN(CC1=CC=CC=C1)C(=O)C1=CC(C)=C(C(=O)[O-])O1	REAL300004717871	0	52	0.0	-45.87	400.91	11.61	-34.26
CC[NH+](CC)CCN(CC1=CC=CC=C1)C(=O)CN1C=C(C(=O)[O-])C=N1	REAL300004717872	0	52	0.0	-81.05	405.17	10.56	-70.49
CC[NH+](CC)CCN(CC1=CC=CC=C1)C(=O)C1=CC=C(C=CC(=O)[O-])O1	REAL300004717873	0	53	0.0	-54.98	411.98	12.04	-42.94
CC[NH+](CC)CCN(CC1=CC=CC=C1)C(=O)C1=CC=C(OCC(=O)[O-])C=C1	REAL300004717874	0	56	0.0	-70.02	428.26	12.17	-57.85
CC[NH+](CC)CCN(CC1=CC=CC=C1)C(=O)CCSCC(=O)[O-]	REAL300004717875	0	52	0.0	-72.13	410.59	11.85	-60.28
CC[NH+](CC)CCN(CC1=CC=CC=C1)C(=O)C1=CC=C(C(=O)[O-])C=N1	REAL300004717876	0	51	0.0	-58.87	392.22	11.84	-47.03
CC[NH+](CC)CCN(CC1=CC=CC=C1)C(=O)COCC(=O)[O-]	REAL300004717877	0	49	0.0	-74.53	375.52	10.28	-64.25
CC[NH+](CC)CCN(CC1=CC=CC=C1)C(=O)C1=CC(C(=O)[O-])=NN1C	REAL300004717878	0	52	0.0	-85.35	395.48	9.75	-75.60
CC[NH+](CC)CCN(CC1=CC=CC=C1)C(=O)[C@H]1C[C@@H](C)[C@H](C(=O)[O-])O1	REAL300004717879	0	56	0.0	-80.22	415.40	11.87	-68.35
CC[NH+](CC)CCN(CC1=CC=CC=C1)C(=O)C1=CC=C(CC(=O)[O-])C=C1	REAL300004717880	0	55	0.0	-71.30	400.25	12.22	-59.08
CC[NH+](CC)CCN(CC1=CC=CC=C1)C(=O)C1=CC=C(C=CC(=O)[O-])C=C1	REAL300004717881	0	56	0.0	-73.28	429.37	13.16	-60.12
CC[NH+](CC)CCN(CC1=CC=CC=C1)C(=O)C=CC1=CC(C(=O)[O-])=CO1	REAL300004717882	0	53	0.0	-75.27	421.50	12.20	-63.07
CC[NH+](CC)CCN(CC1=CC=CC=C1)C(=O)COCC1=C(C(=O)[O-])N=CO1	REAL300004717883	0	55	0.0	-88.23	431.59	8.27	-79.96
CC[NH+](CC)CCN(CC1=CC=CC=C1)C(=O)C=CC1=CC=C(C(=O)[O-])O1	REAL300004717884	0	53	0.0	-76.08	418.60	12.28	-63.80
CC[NH+](CC)CCN(CC1=CC=CC=C1)C(=O)[C@H]1CC[C@@H](C(=O)[O-])C1	REAL300004717885	0	55	0.0	-89.91	411.50	12.36	-77.55
CC[NH+](CC)CCN(CC1=CC=CC=C1)C(=O)C1=CC=C(C)C(C(=O)[O-])=C1	REAL300004717886	0	55	0.0	-95.26	412.34	12.69	-82.57
CC[NH+](CC)CCN(CC1=CC=CC=C1)C(=O)C1=CN=CC(C(=O)[O-])=C1	REAL300004717887	0	51	0.0	-71.56	374.14	9.62	-61.94
CC[NH+](CC)CCN(CC1=CC=CC=C1)C(=O)C1=CC(C(=O)[O-])=CN=C1C	REAL300004717888	0	54	0.0	-60.31	420.62	11.39	-48.92
CC[NH+](CC)CCN(CC1=CC=CC=C1)C(=O)CN1C=CC(C(=O)[O-])=N1	REAL300004717889	0	52	0.0	-85.31	404.47	10.58	-74.73
CC[NH+](CC)CCN(CC1=CC=CC=C1)C(=O)CCCN1C=CC(C(=O)[O-])=N1	REAL300004717890	0	58	0.0	-86.00	450.85	12.25	-73.75
CC[NH+](CC)CCN(CC1=CC=CC=C1)C(=O)[C@H]1CC[C@H]1C(=O)[O-]	REAL300004717891	0	52	0.0	-65.04	391.67	11.62	-53.42
CC[NH+](CC)CCN(CC1=CC=CC=C1)C(=O)[C@H]1CC[C@@H](CCC(=O)[O-])O1	REAL300004717892	0	59	0.0	-95.46	441.36	12.46	-83.00
CC[NH+](CC)CCN(CC1=CC=CC=C1)C(=O)CC[C@@H]1C[C@H](C(=O)[O-])CO1	REAL300004717893	0	59	0.0	-71.22	439.48	11.22	-60.00
CC[NH+](CC)CCN(CC1=CC=CC=C1)C(=O)[C@H]1CC[C@H]1C(=O)[O-]	REAL300004717894	0	52	0.0	-65.04	391.67	11.62	-53.42
CC[NH+](CC)CCN(CC1=CC=CC=C1)C(=O)[C@H]1C[C@H]1C(=O)[O-]	REAL300004717895	0	49	0.0	-90.35	373.09	11.72	-78.63
CC[NH+](CC)CCN(CC1=CC=CC=C1)C(=O)C1=C(C)C=C(C(=O)[O-])O1	REAL300004717896	0	52	0.0	-45.74	397.02	11.57	-34.17
CC[NH+](CC)CCN(CC1=CC=CC=C1)C(=O)[C@@H]1C2C=CC(CC2)[C@@H]1C(=O)[O-]	REAL300004717897	0	60	0.0	-74.66	421.21	13.33	-61.33
CCC(C(=O)[O-])C(=O)N(CC[NH+](CC)CC)CC1=CC=CC=C1	REAL300004717898	0	51	0.0	-74.89	382.92	11.55	-63.34
CC[NH+](CC)CCN(CC1=CC=CC=C1)C(=O)C(C(=O)[O-])C(C)C	REAL300004717899	0	54	0.0	-73.09	389.97	12.43	-60.66
CC[NH+](CC)CCN(CC1=CC=CC=C1)C(=O)[C@H]1CCCC[C@H]1C(=O)[O-]	REAL300004717900	0	58	0.0	-74.17	415.38	13.31	-60.86
CC[NH+](CC)CCN(CC1=CC=CC=C1)C(=O)[C@@H]1C[C@H]1C(=O)[O-]	REAL300004717902	0	49	0.0	-72.33	383.18	11.42	-60.91
CC[NH+](CC)CCN(CC1=CC=CC=C1)C(=O)C1CC2(CC2C(=O)[O-])C1	REAL300004717903	0	56	0.0	-77.87	415.05	12.60	-65.27
CC[NH+](CC)CCN(CC1=CC=CC=C1)C(=O)[C@H]1C[C@@H](C(=O)[O-])C1	REAL300004717904	0	52	0.0	-70.39	390.68	11.56	-58.83
CC[NH+](CC)CCN(CC1=CC=CC=C1)C(=O)[C@H]1C[C@]1(C(=O)[O-])C(C)C	REAL300004717905	0	58	0.0	-67.05	434.13	12.97	-54.08
CC[NH+](CC)CCN(CC1=CC=CC=C1)C(=O)C1=CC(C(=O)[O-])=CC=C1C	REAL300004717906	0	55	0.0	-70.38	417.30	12.90	-57.48
CC[NH+](CC)CCN(CC1=CC=CC=C1)C(=O)C1CC(C)(C(=O)[O-])C1	REAL300004717907	0	55	0.0	-72.78	407.15	11.98	-60.80
CC[NH+](CC)CCN(CC1=CC=CC=C1)C(=O)C1=CC(C(=O)[O-])=NN1	REAL300004717908	0	49	0.0	-79.31	375.43	9.25	-70.06
CC[NH+](CC)CCN(CC1=CC=CC=C1)C(=O)C1=CN=CC(C(=O)[O-])=C1C	REAL300004717909	0	54	0.0	-65.95	411.32	10.89	-55.06
CCCC(C(=O)[O-])C(=O)N(CC[NH+](CC)CC)CC1=CC=CC=C1	REAL300004717910	0	54	0.0	-61.20	402.92	11.65	-49.55
CC[NH+](CC)CCN(CC1=CC=CC=C1)C(=O)C1=CC=C(C(=O)[O-])C=C1C	REAL300004717911	0	55	0.0	-71.30	419.88	12.96	-58.34
CC[NH+](CC)CCN(CC1=CC=CC=C1)C(=O)C1=CC=C(C(=O)[O-])C=C1Cl	REAL300004717912	0	52	0.0	-70.26	408.99	13.28	-56.98
CC[NH+](CC)CCN(CC1=CC=CC=C1)C(=O)C1CC2(CC(C(=O)[O-])C2)C1	REAL300004717913	0	59	0.0	-77.27	436.68	13.20	-64.07
CC[NH+](CC)CCN(CC1=CC=CC=C1)C(=O)C1=CC(OC)=CC(C(=O)[O-])=N1	REAL300004717914	0	55	0.0	-62.44	424.15	11.22	-51.22
CC[NH+](CC)CCN(CC1=CC=CC=C1)C(=O)C1=CC=C(C(=O)[O-])N1C	REAL300004717915	0	53	0.0	-76.62	409.59	11.65	-64.97
CC[NH+](CC)CCN(CC1=CC=CC=C1)C(=O)C1=CC=C(CCC(=O)[O-])C=C1	REAL300004717916	0	58	0.0	-71.36	421.65	13.02	-58.34
CC[NH+](CC)CCN(CC1=CC=CC=C1)C(=O)CC1(CC(=O)[O-])CC1	REAL300004717917	0	55	0.0	-71.23	407.83	12.13	-59.10
CC[NH+](CC)CCN(CC1=CC=CC=C1)C(=O)C1CC2(C1)C(C(=O)[O-])C2(F)F	REAL300004717918	0	56	0.0	-75.32	428.42	12.79	-62.53
CC[NH+](CC)CCN(CC1=CC=CC=C1)C(=O)C1=CSC(C(=O)[O-])=N1	REAL300004717919	0	48	0.0	-40.52	381.84	10.34	-30.18
CC[NH+](CC)CCN(CC1=CC=CC=C1)C(=O)C(OC)C(=O)[O-]	REAL300004717920	0	49	0.0	-59.04	364.38	9.58	-49.46
CC[NH+](CC)CCN(CC1=CC=CC=C1)C(=O)[C@@]1(C)C[C@H]1C(=O)[O-]	REAL300004717921	0	52	0.0	-76.25	379.23	11.62	-64.63
CC[NH+](CC)CCN(CC1=CC=CC=C1)C(=O)C1=C(C)SC(C(=O)[O-])=C1	REAL300004717922	0	52	0.0	-70.04	407.33	11.95	-58.09
CC[NH+](CC)CCN(CC1=CC=CC=C1)C(=O)CCC1=CC=CN=C1C(=O)[O-]	REAL300004717923	0	57	0.0	-68.67	431.24	11.92	-56.75
CC[NH+](CC)CCN(CC1=CC=CC=C1)C(=O)C(C)C(=O)[O-]	REAL300004717924	0	48	0.0	-53.95	361.74	10.23	-43.72
CC[NH+](CC)CCN(CC1=CC=CC=C1)C(=O)/C=C/C1=CC=C(C(=O)[O-])C=C1	REAL300004717925	0	56	0.0	-83.67	436.84	13.85	-69.82
CC[NH+](CC)CCN(CC1=CC=CC=C1)C(=O)C1=CC2=C(N1)C(C(=O)[O-])=CS2	REAL300004717926	0	53	0.0	-47.10	413.89	12.22	-34.88
CC[NH+](CC)CCN(CC1=CC=CC=C1)C(=O)C1=CC2=C(C=C(C(=O)[O-])S2)N1	REAL300004717927	0	53	0.0	-76.34	425.15	11.88	-64.46
CC[NH+](CC)CCN(CC1=CC=CC=C1)C(=O)C1=CC2=C(N1)C(C(=O)[O-])=CO2	REAL300004717928	0	53	0.0	-74.37	408.86	11.15	-63.22
CC[NH+](CC)CCN(CC1=CC=CC=C1)C(=O)C1=CC=CC(C(=O)[O-])=C1C	REAL300004717929	0	55	0.0	-74.71	414.93	12.79	-61.92
CC[NH+](CC)CCN(CC1=CC=CC=C1)C(=O)C=CC1=CC=C(C(=O)[O-])N=C1	REAL300004717930	0	55	0.0	-81.94	428.20	11.88	-70.06
CC[NH+](CC)CCN(CC1=CC=CC=C1)C(=O)C1=CC(C(=O)[O-])=CS1	REAL300004717931	0	49	0.0	-79.53	388.77	11.38	-68.15
CC[NH+](CC)CCN(CC1=CC=CC=C1)C(=O)[C@@H]1[C@H]2CC[C@H](O2)[C@@H]1C(=O)[O-]	REAL300004717932	0	57	0.0	-53.30	417.79	10.71	-42.59
CC[NH+](CC)CCN(CC1=CC=CC=C1)C(=O)[C@@]1(C(C)C)C[C@H]1C(=O)[O-]	REAL300004717933	0	58	0.0	-64.75	406.63	12.64	-52.11
CC[NH+](CC)CCN(CC1=CC=CC=C1)C(=O)CC1=CC=C(C(=O)[O-])C=C1C	REAL300004717934	0	58	0.0	-85.07	441.47	13.82	-71.25
CC[NH+](CC)CCN(CC1=CC=CC=C1)C(=O)CC1=CC(C(=O)[O-])=CS1	REAL300004717935	0	52	0.0	-89.75	415.03	12.33	-77.42
CC[NH+](CC)CCN(CC1=CC=CC=C1)C(=O)CC1=CC=C(C(=O)[O-])C(F)=C1	REAL300004717936	0	55	0.0	-99.51	434.90	13.57	-85.94
CC[NH+](CC)CCN(CC1=CC=CC=C1)C(=O)[C@H]1[C@@H](C(=O)[O-])C1(C)C	REAL300004717937	0	55	0.0	-57.48	393.78	11.46	-46.02
O=C([O-])C1CCC[N@H+](CC(=O)NCC2=CC=C(N3C=NC4=CC=CC=C43)N=C2)C1	REAL300004718004	0	52	0.0	-59.53	413.53	11.35	-48.18
O=C([O-])C1CCC[N@@H+](CC(=O)NCC2=CC=C(N3C=NC4=CC=CC=C43)N=C2)C1	REAL300004718004	1	52	0.0	-56.12	407.32	11.33	-44.79
CC(C)[N@@H+]1CCCC(CNC(=O)C2=CC=C(C(=O)[O-])C=C2)C1	REAL300004718039	0	46	0.0	-73.29	350.27	8.58	-64.71
CC(C)[N@H+]1CCCC(CNC(=O)C2=CC=C(C(=O)[O-])C=C2)C1	REAL300004718039	1	46	0.0	-71.73	343.41	8.56	-63.17
CC(C)[N@@H+]1CCCC(CNC(=O)C2=CC=CC(OCC(=O)[O-])=C2)C1	REAL300004718040	0	50	0.0	-79.80	381.36	8.85	-70.95
CC(C)[N@H+]1CCCC(CNC(=O)C2=CC=CC(OCC(=O)[O-])=C2)C1	REAL300004718040	1	50	0.0	-79.80	381.39	8.86	-70.94
CC(C)[N@@H+]1CCCC(CNC(=O)C2=CC=CC(C(=O)[O-])=C2)C1	REAL300004718041	0	46	0.0	-82.86	350.28	8.57	-74.29
CC(C)[N@H+]1CCCC(CNC(=O)C2=CC=CC(C(=O)[O-])=C2)C1	REAL300004718041	1	46	0.0	-82.85	350.31	8.59	-74.26
CC(C)[N@@H+]1CCCC(CNC(=O)C2=CC=C(C(=O)[O-])S2)C1	REAL300004718042	0	43	0.0	-66.61	344.58	7.74	-58.87
CC(C)[N@H+]1CCCC(CNC(=O)C2=CC=C(C(=O)[O-])S2)C1	REAL300004718042	1	43	0.0	-65.77	337.71	7.72	-58.05
CC(C)[N@@H+]1CCCC(CNC(=O)C2=CC=CC(C(=O)[O-])=N2)C1	REAL300004718043	0	45	0.0	-62.09	348.40	6.85	-55.24
CC(C)[N@H+]1CCCC(CNC(=O)C2=CC=CC(C(=O)[O-])=N2)C1	REAL300004718043	1	45	0.0	-62.15	348.43	6.86	-55.29
CC(C)[N@@H+]1CCCC(CNC(=O)C2=CC=CC=C2SC(C)C(=O)[O-])C1	REAL300004718044	0	53	0.0	-79.58	403.16	10.33	-69.25
CC(C)[N@H+]1CCCC(CNC(=O)C2=CC=CC=C2SC(C)C(=O)[O-])C1	REAL300004718044	1	53	0.0	-79.58	403.06	10.33	-69.25
CCOC1=CC(C(=O)NCC2CCC[N@@H+](C(C)C)C2)=CC=C1OCC(=O)[O-]	REAL300004718045	0	57	0.0	-78.35	432.35	9.53	-68.82
CCOC1=CC(C(=O)NCC2CCC[N@H+](C(C)C)C2)=CC=C1OCC(=O)[O-]	REAL300004718045	1	57	0.0	-78.35	432.38	9.55	-68.80
CC(C)[N@@H+]1CCCC(CNC(=O)CCC2=CC=C(C(=O)[O-])C=C2)C1	REAL300004718046	0	52	0.0	-76.89	396.35	10.07	-66.82
CC(C)[N@H+]1CCCC(CNC(=O)CCC2=CC=C(C(=O)[O-])C=C2)C1	REAL300004718046	1	52	0.0	-75.36	389.48	10.05	-65.31
CC(C)[N@@H+]1CCCC(CNC(=O)C2=CC=NC(C(=O)[O-])=C2)C1	REAL300004718047	0	45	0.0	-82.05	339.50	6.79	-75.26
CC(C)[N@H+]1CCCC(CNC(=O)C2=CC=NC(C(=O)[O-])=C2)C1	REAL300004718047	1	45	0.0	-85.01	346.40	6.82	-78.19
CC(C)[N@@H+]1CCCC(CNC(=O)C=CC2=CC=C(C(=O)[O-])C=C2)C1	REAL300004718048	0	50	0.0	-76.79	384.83	9.77	-67.02
CC(C)[N@H+]1CCCC(CNC(=O)C=CC2=CC=C(C(=O)[O-])C=C2)C1	REAL300004718048	1	50	0.0	-76.74	384.82	9.77	-66.97
CC(C)[N@@H+]1CCCC(CNC(=O)CNS(=O)(=O)C2=CC=C(C(=O)[O-])C=C2)C1	REAL300004718049	0	54	0.0	-75.19	429.00	4.96	-70.23
CC(C)[N@H+]1CCCC(CNC(=O)CNS(=O)(=O)C2=CC=C(C(=O)[O-])C=C2)C1	REAL300004718049	1	54	0.0	-75.43	429.03	4.96	-70.47
CC(C)[N@@H+]1CCCC(CNC(=O)C2=CC(C(=O)[O-])=CC([N+](=O)[O-])=C2)C1	REAL300004718050	0	48	0.0	-60.40	378.44	9.24	-51.16
CC(C)[N@H+]1CCCC(CNC(=O)C2=CC(C(=O)[O-])=CC([N+](=O)[O-])=C2)C1	REAL300004718050	1	48	0.0	-71.18	371.58	9.21	-61.97
CC(C)[N@@H+]1CCCC(CNC(=O)C2=CC(C(=O)[O-])=CC([N+](=O)[O-])=C2)C1	REAL300004718051	0	48	0.0	-60.40	378.44	9.24	-51.16
CC(C)[N@H+]1CCCC(CNC(=O)C2=CC(C(=O)[O-])=CC([N+](=O)[O-])=C2)C1	REAL300004718051	1	48	0.0	-71.18	371.58	9.21	-61.97
CC1=C(C(=O)[O-])C=NN1C1=CC=C(C(=O)NCC2CCC[N@@H+](C(C)C)C2)C=C1	REAL300004718052	0	56	0.0	-76.68	418.38	10.11	-66.57
CC1=C(C(=O)[O-])C=NN1C1=CC=C(C(=O)NCC2CCC[N@H+](C(C)C)C2)C=C1	REAL300004718052	1	56	0.0	-78.44	425.27	10.14	-68.30
CC(C)[N@@H+]1CCCC(CNC(=O)C2=CC(C(=O)[O-])=NN2C2=CC=CC=C2)C1	REAL300004718053	0	53	0.0	-75.12	408.16	9.56	-65.56
CC(C)[N@H+]1CCCC(CNC(=O)C2=CC(C(=O)[O-])=NN2C2=CC=CC=C2)C1	REAL300004718053	1	53	0.0	-75.10	408.44	9.60	-65.50
CC(C)[N@@H+]1CCCC(CNC(=O)CCC2=CC=CC=C2C(=O)[O-])C1	REAL300004718054	0	52	0.0	-68.81	387.39	9.80	-59.01
CC(C)[N@H+]1CCCC(CNC(=O)CCC2=CC=CC=C2C(=O)[O-])C1	REAL300004718054	1	52	0.0	-69.49	387.78	9.80	-59.69
CC1=CC(C(=O)NCC2CCC[N@@H+](C(C)C)C2)=CC(C)=C1OCC(=O)[O-]	REAL300004718055	0	56	0.0	-73.47	418.48	10.38	-63.09
CC1=CC(C(=O)NCC2CCC[N@H+](C(C)C)C2)=CC(C)=C1OCC(=O)[O-]	REAL300004718055	1	56	0.0	-73.42	418.53	10.37	-63.05
CC(C)[N@@H+]1CCCC(CNC(=O)CC2=CC=CC(C(=O)[O-])=C2)C1	REAL300004718056	0	49	0.0	-81.40	374.96	9.25	-72.15
CC(C)[N@H+]1CCCC(CNC(=O)CC2=CC=CC(C(=O)[O-])=C2)C1	REAL300004718056	1	49	0.0	-80.80	374.99	9.25	-71.55
CC(C)[N@@H+]1CCCC(CNC(=O)C2CCCC(C(=O)[O-])C2)C1	REAL300004718057	0	52	0.0	-79.48	375.87	8.80	-70.68
CC(C)[N@H+]1CCCC(CNC(=O)C2CCCC(C(=O)[O-])C2)C1	REAL300004718057	1	52	0.0	-76.10	368.21	8.75	-67.35
CC(C)[N@@H+]1CCCC(CNC(=O)C2=CC=C(C(=O)[O-])N=C2)C1	REAL300004718058	0	45	0.0	-73.18	346.16	6.80	-66.38
CC(C)[N@H+]1CCCC(CNC(=O)C2=CC=C(C(=O)[O-])N=C2)C1	REAL300004718058	1	45	0.0	-72.06	339.30	6.78	-65.28
CC(C)[N@@H+]1CCCC(CNC(=O)C2=CC=C(C(=O)[O-])C=N2)C1	REAL300004718059	0	45	0.0	-64.13	347.68	6.84	-57.29
CC(C)[N@H+]1CCCC(CNC(=O)C2=CC=C(C(=O)[O-])C=N2)C1	REAL300004718059	1	45	0.0	-64.13	347.72	6.84	-57.29
CC(C)[N@@H+]1CCCC(CNC(=O)C2=CC=C(C(=O)[O-])C=C2F)C1	REAL300004718060	0	46	0.0	-73.36	354.80	8.65	-64.71
CC(C)[N@H+]1CCCC(CNC(=O)C2=CC=C(C(=O)[O-])C=C2F)C1	REAL300004718060	1	46	0.0	-73.43	354.83	8.66	-64.77
CC(C)[N@@H+]1CCCC(CNC(=O)C2=CN=C(C(=O)[O-])C=N2)C1	REAL300004718061	0	44	0.0	-66.60	343.26	4.98	-61.62
CC(C)[N@H+]1CCCC(CNC(=O)C2=CN=C(C(=O)[O-])C=N2)C1	REAL300004718061	1	44	0.0	-65.61	336.40	4.97	-60.64
CC(C)[N@@H+]1CCCC(CNC(=O)[C@H]2CC[C@H](C(=O)[O-])CC2)C1	REAL300004718062	0	52	0.0	-70.82	369.55	8.80	-62.02
CC(C)[N@H+]1CCCC(CNC(=O)[C@H]2CC[C@H](C(=O)[O-])CC2)C1	REAL300004718062	1	52	0.0	-70.77	369.50	8.80	-61.97
CC(C)[N@@H+]1CCCC(CNC(=O)C2CCC(C(=O)[O-])CC2)C1	REAL300004718063	0	52	0.0	-72.63	376.40	8.82	-63.81
CC(C)[N@H+]1CCCC(CNC(=O)C2CCC(C(=O)[O-])CC2)C1	REAL300004718063	1	52	0.0	-72.54	376.45	8.82	-63.72
CC(C)[N@@H+]1CCCC(CNC(=O)CC2=CC=C(C(=O)[O-])C=C2)C1	REAL300004718064	0	49	0.0	-83.19	374.95	9.26	-73.93
CC(C)[N@H+]1CCCC(CNC(=O)CC2=CC=C(C(=O)[O-])C=C2)C1	REAL300004718064	1	49	0.0	-83.15	374.98	9.27	-73.88
CC(C)[N@@H+]1CCCC(CNC(=O)CN2C=C(C(=O)[O-])N=N2)C1	REAL300004718065	0	45	0.0	-84.79	352.10	5.24	-79.55
CC(C)[N@H+]1CCCC(CNC(=O)CN2C=C(C(=O)[O-])N=N2)C1	REAL300004718065	1	45	0.0	-84.84	352.12	5.24	-79.60
CC1=NC(C(=O)NCC2CCC[N@@H+](C(C)C)C2)=CC=C1C(=O)[O-]	REAL300004718066	0	48	0.0	-64.21	363.95	7.36	-56.85
CC1=NC(C(=O)NCC2CCC[N@H+](C(C)C)C2)=CC=C1C(=O)[O-]	REAL300004718066	1	48	0.0	-64.19	363.98	7.37	-56.82
CC(C)[N@@H+]1CCCC(CNC(=O)C2=CC(Br)=CC(C(=O)[O-])=C2)C1	REAL300004718067	0	46	0.0	-72.78	364.71	9.15	-63.63
CC(C)[N@H+]1CCCC(CNC(=O)C2=CC(Br)=CC(C(=O)[O-])=C2)C1	REAL300004718067	1	46	0.0	-75.57	371.61	9.19	-66.38
CC(C)[N@@H+]1CCCC(CNC(=O)C2=CC=C(C(=O)[O-])C=C2)C1	REAL300004718068	0	46	0.0	-73.29	350.27	8.58	-64.71
CC(C)[N@H+]1CCCC(CNC(=O)C2=CC=C(C(=O)[O-])C=C2)C1	REAL300004718068	1	46	0.0	-71.73	343.41	8.56	-63.17
CC(C)[N@@H+]1CCCC(CNC(=O)C2=CC=CC(CC(=O)[O-])=C2)C1	REAL300004718069	0	49	0.0	-76.69	372.47	9.34	-67.35
CC(C)[N@H+]1CCCC(CNC(=O)C2=CC=CC(CC(=O)[O-])=C2)C1	REAL300004718069	1	49	0.0	-76.65	372.50	9.35	-67.30
CC(C)[N@@H+]1CCCC(CNC(=O)C2=CC=CC=C2C2=CC=CC=C2C(=O)[O-])C1	REAL300004718070	0	56	0.0	-68.43	409.47	11.93	-56.50
CC(C)[N@H+]1CCCC(CNC(=O)C2=CC=CC=C2C2=CC=CC=C2C(=O)[O-])C1	REAL300004718070	1	56	0.0	-71.39	416.25	11.98	-59.41
CC(C)[N@@H+]1CCCC(CNC(=O)C2=C(CC(=O)[O-])OC=C2)C1	REAL300004718071	0	46	0.0	-75.85	352.73	7.50	-68.35
CC(C)[N@H+]1CCCC(CNC(=O)C2=C(CC(=O)[O-])OC=C2)C1	REAL300004718071	1	46	0.0	-75.10	352.77	7.48	-67.62
CC1=COC(CC(=O)[O-])=C1C(=O)NCC1CCC[N@@H+](C(C)C)C1	REAL300004718072	0	49	0.0	-60.41	379.58	8.12	-52.29
CC1=COC(CC(=O)[O-])=C1C(=O)NCC1CCC[N@H+](C(C)C)C1	REAL300004718072	1	49	0.0	-71.36	372.73	8.09	-63.27
CC(C)[N@@H+]1CCCC(CNC(=O)C2=CC(C(=O)[O-])=CC=N2)C1	REAL300004718073	0	45	0.0	-71.56	347.88	6.86	-64.70
CC(C)[N@H+]1CCCC(CNC(=O)C2=CC(C(=O)[O-])=CC=N2)C1	REAL300004718073	1	45	0.0	-71.51	347.91	6.87	-64.64
CC(C)[N@@H+]1CCCC(CNC(=O)CC2CCC(C(=O)[O-])CC2)C1	REAL300004718074	0	55	0.0	-67.61	386.73	9.24	-58.37
CC(C)[N@H+]1CCCC(CNC(=O)CC2CCC(C(=O)[O-])CC2)C1	REAL300004718074	1	55	0.0	-68.35	386.78	9.25	-59.10
CC(C)[N@@H+]1CCCC(CNC(=O)C23CCC(C(=O)[O-])(CC2)C3)C1	REAL300004718075	0	53	0.0	-80.56	384.11	8.96	-71.60
CC(C)[N@H+]1CCCC(CNC(=O)C23CCC(C(=O)[O-])(CC2)C3)C1	REAL300004718075	1	53	0.0	-77.74	377.33	8.94	-68.80
CC(C)[N@@H+]1CCCC(CNC(=O)C23CCC(C(=O)[O-])(CC2)CC3)C1	REAL300004718076	0	56	0.0	-73.20	386.98	9.46	-63.74
CC(C)[N@H+]1CCCC(CNC(=O)C23CCC(C(=O)[O-])(CC2)CC3)C1	REAL300004718076	1	56	0.0	-73.20	386.96	9.47	-63.73
CC(C)[N@@H+]1CCCC(CNC(=O)C2=CC=NC3=C(C(=O)[O-])C=NN32)C1	REAL300004718077	0	48	0.0	-75.30	372.14	7.90	-67.40
CC(C)[N@H+]1CCCC(CNC(=O)C2=CC=NC3=C(C(=O)[O-])C=NN32)C1	REAL300004718077	1	48	0.0	-75.33	372.17	7.90	-67.43
CC(C)[N@@H+]1CCCC(CNC(=O)C2=C(CC(=O)[O-])C3=CC=CC=C3N2)C1	REAL300004718078	0	53	0.0	-80.40	402.44	9.29	-71.11
CC(C)[N@H+]1CCCC(CNC(=O)C2=C(CC(=O)[O-])C3=CC=CC=C3N2)C1	REAL300004718078	1	53	0.0	-80.47	402.46	9.29	-71.18
CC(C)[N@@H+]1CCCC(CNC(=O)CC2CCCC3=CC=C(C(=O)[O-])C=C32)C1	REAL300004718079	0	59	0.0	-72.20	429.17	11.48	-60.72
CC(C)[N@H+]1CCCC(CNC(=O)CC2CCCC3=CC=C(C(=O)[O-])C=C32)C1	REAL300004718079	1	59	0.0	-71.67	429.21	11.49	-60.18
CC1=C(C(=O)NCC2CCC[N@@H+](C(C)C)C2)C=C(C(=O)[O-])O1	REAL300004718080	0	46	0.0	-66.52	353.41	7.72	-58.80
CC1=C(C(=O)NCC2CCC[N@H+](C(C)C)C2)C=C(C(=O)[O-])O1	REAL300004718080	1	46	0.0	-66.56	353.44	7.74	-58.82
CC1=C(C(=O)[O-])OC(C(=O)NCC2CCC[N@@H+](C(C)C)C2)=C1	REAL300004718081	0	46	0.0	-62.82	354.63	7.55	-55.27
CC1=C(C(=O)[O-])OC(C(=O)NCC2CCC[N@H+](C(C)C)C2)=C1	REAL300004718081	1	46	0.0	-62.81	354.67	7.56	-55.25
CC(C)[N@@H+]1CCCC(CNC(=O)CN2C=C(C(=O)[O-])C=N2)C1	REAL300004718082	0	46	0.0	-81.07	356.99	6.72	-74.35
CC(C)[N@H+]1CCCC(CNC(=O)CN2C=C(C(=O)[O-])C=N2)C1	REAL300004718082	1	46	0.0	-81.04	357.05	6.73	-74.31
CC(C)[N@@H+]1CCCC(CNC(=O)C2=CC=C(C=CC(=O)[O-])O2)C1	REAL300004718083	0	47	0.0	-65.66	369.83	8.16	-57.50
CC(C)[N@H+]1CCCC(CNC(=O)C2=CC=C(C=CC(=O)[O-])O2)C1	REAL300004718083	1	47	0.0	-65.62	369.86	8.17	-57.45
CC(C)[N@@H+]1CCCC(CNC(=O)C2(C(=O)[O-])CC3(CCC3)C2)C1	REAL300004718084	0	53	0.0	-55.60	381.45	9.28	-46.32
CC(C)[N@H+]1CCCC(CNC(=O)C2(C(=O)[O-])CC3(CCC3)C2)C1	REAL300004718084	1	53	0.0	-54.06	373.78	9.34	-44.72
CC(C)[N@@H+]1CCCC(CNC(=O)C2=CC=C(OCC(=O)[O-])C=C2)C1	REAL300004718085	0	50	0.0	-72.90	381.28	8.86	-64.04
CC(C)[N@H+]1CCCC(CNC(=O)C2=CC=C(OCC(=O)[O-])C=C2)C1	REAL300004718085	1	50	0.0	-72.90	381.32	8.88	-64.02
CC(C)[N@@H+]1CCCC(CNC(=O)C2CC(C(=O)[O-])=NN2C2=CC=CC=C2)C1	REAL300004718086	0	55	0.0	-79.46	411.59	9.13	-70.33
CC(C)[N@H+]1CCCC(CNC(=O)C2CC(C(=O)[O-])=NN2C2=CC=CC=C2)C1	REAL300004718086	1	55	0.0	-80.83	418.13	9.16	-71.67
CC(C)[N@@H+]1CCCC(CNC(=O)CCSCC(=O)[O-])C1	REAL300004718087	0	46	0.0	-70.13	360.11	7.77	-62.36
CC(C)[N@H+]1CCCC(CNC(=O)CCSCC(=O)[O-])C1	REAL300004718087	1	46	0.0	-68.12	353.25	7.75	-60.37
CC(C)[N@@H+]1CCCC(CNC(=O)C2=CC=C(C(=O)[O-])C=N2)C1	REAL300004718088	0	45	0.0	-64.13	347.68	6.84	-57.29
CC(C)[N@H+]1CCCC(CNC(=O)C2=CC=C(C(=O)[O-])C=N2)C1	REAL300004718088	1	45	0.0	-64.13	347.72	6.84	-57.29
CC(C)[N@@H+]1CCCC(CNC(=O)C2=CC(C(=O)[O-])=NN2C)C1	REAL300004718089	0	46	0.0	-71.59	352.54	6.25	-65.34
CC(C)[N@H+]1CCCC(CNC(=O)C2=CC(C(=O)[O-])=NN2C)C1	REAL300004718089	1	46	0.0	-71.62	352.55	6.26	-65.36
CC(C)[N@@H+]1CCCC(CNC(=O)[C@H]2C[C@@H](C)[C@H](C(=O)[O-])O2)C1	REAL300004718090	0	50	0.0	-76.32	365.76	8.07	-68.25
CC(C)[N@H+]1CCCC(CNC(=O)[C@H]2C[C@@H](C)[C@H](C(=O)[O-])O2)C1	REAL300004718090	1	50	0.0	-75.72	365.71	8.07	-67.65
CC(C)[N@@H+]1CCCC(CNC(=O)C2=CC=C(CC(=O)[O-])C=C2)C1	REAL300004718091	0	49	0.0	-70.26	372.46	9.35	-60.91
CC(C)[N@H+]1CCCC(CNC(=O)C2=CC=C(CC(=O)[O-])C=C2)C1	REAL300004718091	1	49	0.0	-68.36	365.60	9.33	-59.03
CC(C)[N@@H+]1CCCC(CNC(=O)C2=CC=C(C=CC(=O)[O-])C=C2)C1	REAL300004718092	0	50	0.0	-77.13	382.35	9.86	-67.27
CC(C)[N@H+]1CCCC(CNC(=O)C2=CC=C(C=CC(=O)[O-])C=C2)C1	REAL300004718092	1	50	0.0	-73.03	375.49	9.83	-63.20
CC(C)[N@@H+]1CCCC(CNC(=O)C=CC2=CC(C(=O)[O-])=CO2)C1	REAL300004718093	0	47	0.0	-73.44	369.35	8.02	-65.42
CC(C)[N@H+]1CCCC(CNC(=O)C=CC2=CC(C(=O)[O-])=CO2)C1	REAL300004718093	1	47	0.0	-73.42	369.37	8.03	-65.39
CC(C)[N@@H+]1CCCC(CNC(=O)C2=CC=CC=C2CCC(=O)[O-])C1	REAL300004718094	0	52	0.0	-78.46	385.24	10.11	-68.35
CC(C)[N@H+]1CCCC(CNC(=O)C2=CC=CC=C2CCC(=O)[O-])C1	REAL300004718094	1	52	0.0	-78.42	385.33	10.13	-68.29
CC(C)[N@@H+]1CCCC(CNC(=O)COCC2=C(C(=O)[O-])N=CO2)C1	REAL300004718095	0	49	0.0	-82.52	383.06	4.32	-78.20
CC(C)[N@H+]1CCCC(CNC(=O)COCC2=C(C(=O)[O-])N=CO2)C1	REAL300004718095	1	49	0.0	-81.99	383.09	4.32	-77.67
CC(C)[N@@H+]1CCCC(CNC(=O)C=CC2=CC=C(C(=O)[O-])O2)C1	REAL300004718096	0	47	0.0	-69.57	370.91	8.39	-61.18
CC(C)[N@H+]1CCCC(CNC(=O)C=CC2=CC=C(C(=O)[O-])O2)C1	REAL300004718096	1	47	0.0	-69.57	370.90	8.39	-61.18
CC1=CC=C(C(=O)NCC2CCC[N@@H+](C(C)C)C2)C=C1C(=O)[O-]	REAL300004718097	0	49	0.0	-83.97	370.33	9.21	-74.76
CC1=CC=C(C(=O)NCC2CCC[N@H+](C(C)C)C2)C=C1C(=O)[O-]	REAL300004718097	1	49	0.0	-83.95	370.36	9.22	-74.73
CC(C)[N@@H+]1CCCC(CNC(=O)C2=CN=CC(C(=O)[O-])=C2)C1	REAL300004718098	0	45	0.0	-72.24	338.58	6.76	-65.48
CC(C)[N@H+]1CCCC(CNC(=O)C2=CN=CC(C(=O)[O-])=C2)C1	REAL300004718098	1	45	0.0	-74.89	345.47	6.80	-68.09
CC1=NC=C(C(=O)[O-])C=C1C(=O)NCC1CCC[N@@H+](C(C)C)C1	REAL300004718099	0	48	0.0	-61.09	361.73	7.44	-53.65
CC1=NC=C(C(=O)[O-])C=C1C(=O)NCC1CCC[N@H+](C(C)C)C1	REAL300004718099	1	48	0.0	-61.01	361.76	7.45	-53.56
CC(C)[N@@H+]1CCCC(CNC(=O)CN2C=CC(C(=O)[O-])=N2)C1	REAL300004718100	0	46	0.0	-91.08	356.36	6.75	-84.33
CC(C)[N@H+]1CCCC(CNC(=O)CN2C=CC(C(=O)[O-])=N2)C1	REAL300004718100	1	46	0.0	-91.64	356.38	6.76	-84.88
CC(C)[N@@H+]1CCCC(CNC(=O)CCCN2C=CC(C(=O)[O-])=N2)C1	REAL300004718101	0	52	0.0	-91.20	399.97	8.12	-83.08
CC(C)[N@H+]1CCCC(CNC(=O)CCCN2C=CC(C(=O)[O-])=N2)C1	REAL300004718101	1	52	0.0	-91.49	400.00	8.13	-83.36
CC(C)[N@@H+]1CCCC(CNC(=O)[C@H]2CC[C@@H](CCC(=O)[O-])O2)C1	REAL300004718102	0	53	0.0	-80.39	394.11	8.53	-71.86
CC(C)[N@H+]1CCCC(CNC(=O)[C@H]2CC[C@@H](CCC(=O)[O-])O2)C1	REAL300004718102	1	53	0.0	-77.01	386.97	8.48	-68.53
CC(C)[N@@H+]1CCCC(CNC(=O)CC[C@@H]2C[C@H](C(=O)[O-])CO2)C1	REAL300004718103	0	53	0.0	-71.52	392.45	7.40	-64.12
CC(C)[N@H+]1CCCC(CNC(=O)CC[C@@H]2C[C@H](C(=O)[O-])CO2)C1	REAL300004718103	1	53	0.0	-69.18	385.60	7.37	-61.81
CC1=C(C(=O)NCC2CCC[N@@H+](C(C)C)C2)OC(C(=O)[O-])=C1	REAL300004718104	0	46	0.0	-62.81	354.52	7.65	-55.16
CC1=C(C(=O)NCC2CCC[N@H+](C(C)C)C2)OC(C(=O)[O-])=C1	REAL300004718104	1	46	0.0	-62.75	354.55	7.66	-55.09
CC(C)[N@@H+]1CCCC(CNC(=O)[C@@H]2C3C=CC(CC3)[C@@H]2C(=O)[O-])C1	REAL300004718105	0	54	0.0	-50.45	373.97	9.95	-40.50
CC(C)[N@H+]1CCCC(CNC(=O)[C@@H]2C3C=CC(CC3)[C@@H]2C(=O)[O-])C1	REAL300004718105	1	54	0.0	-60.03	374.88	9.63	-50.40
CC(C)[N@@H+]1CCCC(CNC(=O)[C@H]2CCCC[C@H]2C(=O)[O-])C1	REAL300004718106	0	52	0.0	-74.48	363.66	9.35	-65.13
CC(C)[N@H+]1CCCC(CNC(=O)[C@H]2CCCC[C@H]2C(=O)[O-])C1	REAL300004718106	1	52	0.0	-73.46	363.69	9.34	-64.12
CC(C)[N@@H+]1CCCC(CNC(=O)CN2CCCC(C(=O)[O-])C2)C1	REAL300004718107	1	54	0.0	-70.85	390.22	6.63	-64.22
CC(C)[N@H+]1CCCC(CNC(=O)CN2CCCC(C(=O)[O-])C2)C1	REAL300004718107	1	54	0.0	-75.03	385.19	6.27	-68.76
CC(C)[N@@H+]1CCCC(CNC(=O)C2(C(=O)[O-])CC2C2=CC=CC=C2)C1	REAL300004718108	0	53	0.0	-56.76	390.30	10.61	-46.15
CC(C)[N@H+]1CCCC(CNC(=O)C2(C(=O)[O-])CC2C2=CC=CC=C2)C1	REAL300004718108	1	53	0.0	-56.95	385.44	10.58	-46.37
CC(C)[N@@H+]1CCCC(CNC(=O)C2=C(CC(=O)[O-])C3=CC=CC=C3N2)C1	REAL300004718109	0	53	0.0	-80.40	402.44	9.29	-71.11
CC(C)[N@H+]1CCCC(CNC(=O)C2=C(CC(=O)[O-])C3=CC=CC=C3N2)C1	REAL300004718109	1	53	0.0	-80.47	402.46	9.29	-71.18
CC(C)[N@@H+]1CCCC(CNC(=O)CN2C=C(C(=O)[O-])C3=CC=CC=C32)C1	REAL300004718110	0	53	0.0	-91.41	408.29	10.70	-80.71
CC(C)[N@H+]1CCCC(CNC(=O)CN2C=C(C(=O)[O-])C3=CC=CC=C32)C1	REAL300004718110	1	53	0.0	-91.74	408.33	10.70	-81.04
CC(C)[N@@H+]1CCCC(CNC(=O)C2CC3(CC3C(=O)[O-])C2)C1	REAL300004718111	0	50	0.0	-79.29	373.64	8.95	-70.34
CC(C)[N@H+]1CCCC(CNC(=O)C2CC3(CC3C(=O)[O-])C2)C1	REAL300004718111	1	50	0.0	-80.19	374.08	8.99	-71.20
CC(C)[N@@H+]1CCCC(CNC(=O)[C@H]2C[C@]2(C(=O)[O-])C(C)C)C1	REAL300004718112	0	52	0.0	-79.34	379.97	9.77	-69.57
CC(C)[N@H+]1CCCC(CNC(=O)[C@H]2C[C@]2(C(=O)[O-])C(C)C)C1	REAL300004718112	1	52	0.0	-73.04	375.16	9.33	-63.71
CC1=CC=C(C(=O)[O-])C=C1C(=O)NCC1CCC[N@@H+](C(C)C)C1	REAL300004718113	0	49	0.0	-62.88	366.29	9.26	-53.62
CC1=CC=C(C(=O)[O-])C=C1C(=O)NCC1CCC[N@H+](C(C)C)C1	REAL300004718113	1	49	0.0	-62.78	366.34	9.26	-53.52
CC(C)[N@@H+]1CCCC(CNC(=O)C2=C(C(=O)[O-])SC=C2)C1	REAL300004718114	0	43	0.0	-80.03	337.73	8.55	-71.48
CC(C)[N@H+]1CCCC(CNC(=O)C2=C(C(=O)[O-])SC=C2)C1	REAL300004718114	1	43	0.0	-80.70	338.74	8.50	-72.20
CC1=C(C(=O)[O-])C=NC=C1C(=O)NCC1CCC[N@@H+](C(C)C)C1	REAL300004718115	0	48	0.0	-70.50	349.09	7.33	-63.17
CC1=C(C(=O)[O-])C=NC=C1C(=O)NCC1CCC[N@H+](C(C)C)C1	REAL300004718115	1	48	0.0	-72.99	355.94	7.35	-65.64
CC1=CC(C(=O)[O-])=CC=C1C(=O)NCC1CCC[N@@H+](C(C)C)C1	REAL300004718116	0	49	0.0	-73.33	366.29	9.25	-64.08
CC1=CC(C(=O)[O-])=CC=C1C(=O)NCC1CCC[N@H+](C(C)C)C1	REAL300004718116	1	49	0.0	-73.32	366.33	9.26	-64.06
CC(C)[N@@H+]1CCCC(CNC(=O)C2=CC=C(C(=O)[O-])C=C2Cl)C1	REAL300004718117	0	46	0.0	-72.02	362.76	9.08	-62.94
CC(C)[N@H+]1CCCC(CNC(=O)C2=CC=C(C(=O)[O-])C=C2Cl)C1	REAL300004718117	1	46	0.0	-71.98	362.79	9.09	-62.89
CC(C)[N@@H+]1CCCC(CNC(=O)C2CC3(CC(C(=O)[O-])C3)C2)C1	REAL300004718118	0	53	0.0	-74.87	391.24	9.43	-65.44
CC(C)[N@H+]1CCCC(CNC(=O)C2CC3(CC(C(=O)[O-])C3)C2)C1	REAL300004718118	1	53	0.0	-72.73	384.37	9.42	-63.31
COC1=CC(C(=O)[O-])=NC(C(=O)NCC2CCC[N@@H+](C(C)C)C2)=C1	REAL300004718119	0	49	0.0	-60.18	371.27	6.14	-54.04
COC1=CC(C(=O)[O-])=NC(C(=O)NCC2CCC[N@H+](C(C)C)C2)=C1	REAL300004718119	1	49	0.0	-60.25	378.16	6.17	-54.08
CC(C)[N@@H+]1CCCC(CNC(=O)C2=CC=C(C(=O)[O-])N2C)C1	REAL300004718120	0	47	0.0	-71.59	346.01	7.76	-63.83
CC(C)[N@H+]1CCCC(CNC(=O)C2=CC=C(C(=O)[O-])N2C)C1	REAL300004718120	1	47	0.0	-71.51	346.03	7.77	-63.74
CC(C)[N@@H+]1CCCC(CNC(=O)C2=CC=C(CCC(=O)[O-])C=C2)C1	REAL300004718121	0	52	0.0	-72.22	393.85	10.16	-62.06
CC(C)[N@H+]1CCCC(CNC(=O)C2=CC=C(CCC(=O)[O-])C=C2)C1	REAL300004718121	1	52	0.0	-70.33	387.00	10.13	-60.20
CC1=NNC(C(=O)NCC2CCC[N@@H+](C(C)C)C2)=C1C(=O)[O-]	REAL300004718122	0	46	0.0	-72.12	338.97	6.37	-65.75
CC1=NNC(C(=O)NCC2CCC[N@H+](C(C)C)C2)=C1C(=O)[O-]	REAL300004718122	1	46	0.0	-75.84	345.86	6.40	-69.44
CC(C)[N@@H+]1CCCC(CNC(=O)C2CC3(C2)C(C(=O)[O-])C3(F)F)C1	REAL300004718123	0	50	0.0	-68.19	383.91	9.04	-59.15
CC(C)[N@H+]1CCCC(CNC(=O)C2CC3(C2)C(C(=O)[O-])C3(F)F)C1	REAL300004718123	1	50	0.0	-72.12	386.55	9.17	-62.95
CC(C)[N@@H+]1CCCC(CNC(=O)C2=CSC(C(=O)[O-])=N2)C1	REAL300004718124	0	42	0.0	-59.68	339.95	5.73	-53.95
CC(C)[N@H+]1CCCC(CNC(=O)C2=CSC(C(=O)[O-])=N2)C1	REAL300004718124	1	42	0.0	-59.68	339.98	5.73	-53.95
CC1=C(C(=O)NCC2CCC[N@@H+](C(C)C)C2)C=C(C(=O)[O-])S1	REAL300004718125	0	46	0.0	-63.64	359.54	8.41	-55.23
CC1=C(C(=O)NCC2CCC[N@H+](C(C)C)C2)C=C(C(=O)[O-])S1	REAL300004718125	1	46	0.0	-63.57	359.57	8.42	-55.15
CC(C)[N@@H+]1CCCC(CNC(=O)C2=CC3=C(SC(C(=O)[O-])=C3)S2)C1	REAL300004718126	0	46	0.0	-74.07	380.09	9.15	-64.92
CC(C)[N@H+]1CCCC(CNC(=O)C2=CC3=C(SC(C(=O)[O-])=C3)S2)C1	REAL300004718126	1	46	0.0	-74.11	380.12	9.16	-64.95
COC1=CC(C(=O)[O-])=C(Cl)C(C(=O)NCC2CCC[N@@H+](C(C)C)C2)=C1	REAL300004718127	0	50	0.0	-75.95	387.99	8.25	-67.70
COC1=CC(C(=O)[O-])=C(Cl)C(C(=O)NCC2CCC[N@H+](C(C)C)C2)=C1	REAL300004718127	1	50	0.0	-75.95	388.02	8.26	-67.69
CC1=C(C(=O)[O-])C=CC(F)=C1C(=O)NCC1CCC[N@@H+](C(C)C)C1	REAL300004718128	0	49	0.0	-65.24	371.20	8.96	-56.28
CC1=C(C(=O)[O-])C=CC(F)=C1C(=O)NCC1CCC[N@H+](C(C)C)C1	REAL300004718128	1	49	0.0	-66.95	378.10	8.98	-57.97
CC(C)[N@@H+]1CCCC(CNC(=O)C2=CC3=C(C(=O)[O-])C=CC=C3S2)C1	REAL300004718129	0	49	0.0	-81.88	385.45	9.85	-72.03
CC(C)[N@H+]1CCCC(CNC(=O)C2=CC3=C(C(=O)[O-])C=CC=C3S2)C1	REAL300004718129	1	49	0.0	-81.86	385.48	9.85	-72.01
CC(C)[N@@H+]1CCCC(CNC(=O)CCC2=CC=CN=C2C(=O)[O-])C1	REAL300004718130	0	51	0.0	-75.31	383.95	8.04	-67.27
CC(C)[N@H+]1CCCC(CNC(=O)CCC2=CC=CN=C2C(=O)[O-])C1	REAL300004718130	1	51	0.0	-75.18	383.87	8.04	-67.14
CC(C)[N@@H+]1CCCC(CNC(=O)C23CC(C(=O)[O-])(C2)CO3)C1	REAL300004718131	0	48	0.0	-67.01	360.38	6.14	-60.87
CC(C)[N@H+]1CCCC(CNC(=O)C23CC(C(=O)[O-])(C2)CO3)C1	REAL300004718131	1	48	0.0	-65.38	353.69	6.12	-59.26
CC(C)[N@@H+]1CCCC(CNC(=O)/C=C/C2=CC=C(C(=O)[O-])C=C2)C1	REAL300004718132	0	50	0.0	-76.77	384.80	9.76	-67.01
CC(C)[N@H+]1CCCC(CNC(=O)/C=C/C2=CC=C(C(=O)[O-])C=C2)C1	REAL300004718132	1	50	0.0	-76.75	384.83	9.77	-66.98
CC(C)[N@@H+]1CCCC(CNC(=O)C2(C(=O)[O-])CC3(CCC3)C2)C1	REAL300004718133	0	53	0.0	-55.60	381.45	9.28	-46.32
CC(C)[N@H+]1CCCC(CNC(=O)C2(C(=O)[O-])CC3(CCC3)C2)C1	REAL300004718133	1	53	0.0	-54.06	373.78	9.34	-44.72
CC(C)[N@@H+]1CCCC(CNC(=O)C2=C(C(=O)[O-])C=NN2C)C1	REAL300004718134	0	46	0.0	-70.30	356.25	6.01	-64.29
CC(C)[N@H+]1CCCC(CNC(=O)C2=C(C(=O)[O-])C=NN2C)C1	REAL300004718134	1	46	0.0	-72.31	356.28	6.00	-66.31
CC(C)[N@@H+]1CCCC(CNC(=O)C2=CC3=C(N2)C(C(=O)[O-])=CS3)C1	REAL300004718135	0	47	0.0	-64.69	375.45	7.59	-57.10
CC(C)[N@H+]1CCCC(CNC(=O)C2=CC3=C(N2)C(C(=O)[O-])=CS3)C1	REAL300004718135	1	47	0.0	-64.65	375.48	7.59	-57.06
CC(C)[N@@H+]1CCCC(CNC(=O)C2=CC3=C(C=C(C(=O)[O-])S3)N2)C1	REAL300004718136	0	47	0.0	-74.41	375.63	7.73	-66.68
CC(C)[N@H+]1CCCC(CNC(=O)C2=CC3=C(C=C(C(=O)[O-])S3)N2)C1	REAL300004718136	1	47	0.0	-74.45	375.67	7.73	-66.72
CC(C)[N@@H+]1CCCC(CNC(=O)C2=CC3=C(N2)C(C(=O)[O-])=CO3)C1	REAL300004718137	0	47	0.0	-66.13	366.81	6.72	-59.41
CC(C)[N@H+]1CCCC(CNC(=O)C2=CC3=C(N2)C(C(=O)[O-])=CO3)C1	REAL300004718137	1	47	0.0	-66.17	366.83	6.73	-59.44
CC1=C(C(=O)[O-])C=CC=C1C(=O)NCC1CCC[N@@H+](C(C)C)C1	REAL300004718138	0	49	0.0	-79.71	360.45	9.14	-70.57
CC1=C(C(=O)[O-])C=CC=C1C(=O)NCC1CCC[N@H+](C(C)C)C1	REAL300004718138	1	49	0.0	-79.74	360.43	9.15	-70.59
CC(C)[N@@H+]1CCCC(CNC(=O)C=CC2=CC=C(C(=O)[O-])N=C2)C1	REAL300004718139	0	49	0.0	-78.19	380.58	7.99	-70.20
CC(C)[N@H+]1CCCC(CNC(=O)C=CC2=CC=C(C(=O)[O-])N=C2)C1	REAL300004718139	1	49	0.0	-78.12	380.59	8.00	-70.12
CC(C)[N@@H+]1CCCC(CNC(=O)C2=CC(C(=O)[O-])=CS2)C1	REAL300004718140	0	43	0.0	-77.89	343.50	7.58	-70.31
CC(C)[N@H+]1CCCC(CNC(=O)C2=CC(C(=O)[O-])=CS2)C1	REAL300004718140	1	43	0.0	-77.91	343.53	7.59	-70.32
CC(C)[N@@H+]1CCCC(CNC(=O)[C@@H]2[C@H]3CC[C@H](O3)[C@@H]2C(=O)[O-])C1	REAL300004718141	0	51	0.0	-67.44	370.47	6.91	-60.53
CC(C)[N@H+]1CCCC(CNC(=O)[C@@H]2[C@H]3CC[C@H](O3)[C@@H]2C(=O)[O-])C1	REAL300004718141	1	51	0.0	-69.98	370.74	6.84	-63.14
CC(C)[N@@H+]1CCCC(CNC(=O)C2=CC=CC3=C(C(=O)[O-])C=CC=C23)C1	REAL300004718142	0	52	0.0	-79.54	386.29	10.65	-68.89
CC(C)[N@H+]1CCCC(CNC(=O)C2=CC=CC3=C(C(=O)[O-])C=CC=C23)C1	REAL300004718142	1	52	0.0	-79.62	386.31	10.66	-68.96
CC(C)[N@@H+]1CCCC(CNC(=O)[C@@]2(C(C)C)C[C@H]2C(=O)[O-])C1	REAL300004718143	0	52	0.0	-75.29	379.27	8.67	-66.62
CC(C)[N@H+]1CCCC(CNC(=O)[C@@]2(C(C)C)C[C@H]2C(=O)[O-])C1	REAL300004718143	1	52	0.0	-59.43	373.42	8.55	-50.88
CC1=CC(C(=O)[O-])=CC=C1CC(=O)NCC1CCC[N@@H+](C(C)C)C1	REAL300004718144	0	52	0.0	-84.53	391.66	9.73	-74.80
CC1=CC(C(=O)[O-])=CC=C1CC(=O)NCC1CCC[N@H+](C(C)C)C1	REAL300004718144	1	52	0.0	-84.61	391.69	9.73	-74.88
CC(C)[N@@H+]1CCCC(CNC(=O)CC2=CC(C(=O)[O-])=CS2)C1	REAL300004718145	0	46	0.0	-80.51	366.48	8.40	-72.11
CC(C)[N@H+]1CCCC(CNC(=O)CC2=CC(C(=O)[O-])=CS2)C1	REAL300004718145	1	46	0.0	-80.22	366.52	8.41	-71.81
CC(C)[N@@H+]1CCCC(CNC(=O)CC2=CC=C(C(=O)[O-])C(F)=C2)C1	REAL300004718146	0	49	0.0	-86.06	379.49	9.28	-76.78
CC(C)[N@H+]1CCCC(CNC(=O)CC2=CC=C(C(=O)[O-])C(F)=C2)C1	REAL300004718146	1	49	0.0	-86.08	379.53	9.28	-76.80
CC(C)[N@@H+]1CCCC(CNC(=O)C2=C3CCCCC3=C(C(=O)[O-])S2)C1	REAL300004718147	0	53	0.0	-66.93	392.41	10.10	-56.83
CC(C)[N@H+]1CCCC(CNC(=O)C2=C3CCCCC3=C(C(=O)[O-])S2)C1	REAL300004718147	1	53	0.0	-67.47	399.31	10.11	-57.36
CC(C)[N@@H+]1CCCC(CNC(=O)C23CCC(C(=O)[O-])(CC2)CC3)C1	REAL300004718148	0	56	0.0	-73.20	386.98	9.46	-63.74
CC(C)[N@H+]1CCCC(CNC(=O)C23CCC(C(=O)[O-])(CC2)CC3)C1	REAL300004718148	1	56	0.0	-73.20	386.96	9.47	-63.73
O=C([O-])C1CCC[N@H+](CC(=O)NCC2=CC=C(OCC3CC3)N=C2)C1	REAL300004718226	0	50	0.0	-51.55	397.27	6.63	-44.92
O=C([O-])C1CCC[N@@H+](CC(=O)NCC2=CC=C(OCC3CC3)N=C2)C1	REAL300004718226	1	50	0.0	-49.55	391.07	6.61	-42.94
O=C([O-])C1CCC[N@H+](CC(=O)NC(C2=CC=CC=C2)C(F)F)C1	REAL300004718338	1	43	0.0	-46.72	336.90	8.53	-38.19
O=C([O-])C1CCC[N@@H+](CC(=O)NC(C2=CC=CC=C2)C(F)F)C1	REAL300004718338	1	43	0.0	-48.40	342.39	8.48	-39.92
CC(=O)C1=CC=CC(CNC(=O)C[N@@H+]2CCCC(C(=O)[O-])C2)=C1	REAL300004718428	0	45	0.0	-50.41	351.79	7.81	-42.60
CC(=O)C1=CC=CC(CNC(=O)C[N@H+]2CCCC(C(=O)[O-])C2)=C1	REAL300004718428	1	45	0.0	-52.53	358.00	7.83	-44.70
O=C([O-])C1CCC[N@@H+](CC(=O)NCCC2=CC=C(CO)C=C2)C1	REAL300004718534	0	47	0.0	-52.18	364.81	5.50	-46.68
O=C([O-])C1CCC[N@H+](CC(=O)NCCC2=CC=C(CO)C=C2)C1	REAL300004718534	1	47	0.0	-49.10	362.90	5.06	-44.04
CC1=CC=CC(C2CCCN2C(=O)C[N@@H+]2CCCC(C(=O)[O-])C2)=N1	REAL300004718641	0	49	0.0	-46.68	369.09	9.52	-37.16
CC1=CC=CC(C2CCCN2C(=O)C[N@H+]2CCCC(C(=O)[O-])C2)=N1	REAL300004718641	1	49	0.0	-46.61	375.32	9.53	-37.08
COC1=CC=CN=C1CNC(=O)C[N@@H+]1CCCC(C(=O)[O-])C1	REAL300004718722	0	43	0.0	-48.98	333.88	4.93	-44.05
COC1=CC=CN=C1CNC(=O)C[N@H+]1CCCC(C(=O)[O-])C1	REAL300004718722	1	43	0.0	-48.83	340.06	4.96	-43.87
CC1=CC=CN2C=C(CCNC(=O)C[N@@H+]3CCCC(C(=O)[O-])C3)N=C12	REAL300004718833	0	49	0.0	-57.43	380.35	9.26	-48.17
CC1=CC=CN2C=C(CCNC(=O)C[N@H+]3CCCC(C(=O)[O-])C3)N=C12	REAL300004718833	1	49	0.0	-55.43	386.56	9.28	-46.15
O=C([O-])COC1=CC=CC(C(=O)N2CC[NH+]3CCC2CC3)=C1	REAL300004718885	0	42	0.0	-89.25	307.92	7.91	-81.34
O=C([O-])C1=CC=C(S(=O)(=O)N2CCCC2C(=O)N2CC[NH+]3CCC2CC3)O1	REAL300004718886	0	50	0.0	-95.88	384.91	6.43	-89.45
O=C([O-])C1=C(CSC2=CC=CC=C2C(=O)N2CC[NH+]3CCC2CC3)OC=C1	REAL300004718887	0	49	0.0	-93.20	373.88	10.69	-82.51
CC(SC1=CC=CC=C1C(=O)N1CC[NH+]2CCC1CC2)C(=O)[O-]	REAL300004718888	0	45	0.0	-93.33	338.46	9.53	-83.80
CCOC1=CC(C(=O)N2CC[NH+]3CCC2CC3)=CC=C1OCC(=O)[O-]	REAL300004718889	0	49	0.0	-87.23	363.16	8.68	-78.55
O=C([O-])C1=CC=C(CCC(=O)N2CC[NH+]3CCC2CC3)C=C1	REAL300004718890	0	44	0.0	-84.40	331.44	9.67	-74.73
O=C([O-])C1=CC=C(C=CC(=O)N2CC[NH+]3CCC2CC3)C=C1	REAL300004718891	0	42	0.0	-81.99	317.43	9.32	-72.67
O=C([O-])C1=CC=C(S(=O)(=O)NCC(=O)N2CC[NH+]3CCC2CC3)C=C1	REAL300004718892	0	46	0.0	-80.37	364.25	4.56	-75.81
O=C([O-])C1=CC(C(=O)N2CC[NH+]3CCC2CC3)=CC([N+](=O)[O-])=C1	REAL300004718893	0	40	0.0	-65.18	312.96	8.36	-56.82
CC1=NN(C2=CC=C(C(=O)N3CC[NH+]4CCC3CC4)C=C2)C(C)=C1CCC(=O)[O-]	REAL300004718894	0	57	0.0	-87.53	421.78	11.42	-76.11
O=C([O-])C1=CC(C(=O)N2CC[NH+]3CCC2CC3)=CC([N+](=O)[O-])=C1	REAL300004718895	0	40	0.0	-65.18	312.96	8.36	-56.82
CC1=C(C(=O)[O-])C=NN1C1=CC=C(C(=O)N2CC[NH+]3CCC2CC3)C=C1	REAL300004718896	0	48	0.0	-88.34	357.86	9.35	-78.99
O=C([O-])C1=NN(C2=CC=CC=C2)C(C(=O)N2CC[NH+]3CCC2CC3)=C1	REAL300004718897	0	45	0.0	-75.72	338.82	8.79	-66.93
O=C([O-])C1=CC=CC=C1CCC(=O)N1CC[NH+]2CCC1CC2	REAL300004718898	0	44	0.0	-70.99	322.64	9.45	-61.54
CC1=CC(C(=O)N2CC[NH+]3CCC2CC3)=CC(C)=C1OCC(=O)[O-]	REAL300004718899	0	48	0.0	-84.27	357.94	9.62	-74.65
O=C([O-])C1=CC(Br)=CC(C(=O)N2CC[NH+]3CCC2CC3)=C1	REAL300004718900	0	38	0.0	-64.74	306.09	8.29	-56.45
O=C([O-])C1=CC=CC=C1C1=CC=CC=C1C(=O)N1CC[NH+]2CCC1CC2	REAL300004718901	0	48	0.0	-73.70	348.87	10.94	-62.76
O=C([O-])C12CCC(C(=O)N3CC[NH+]4CCC3CC4)(CC1)CC2	REAL300004718902	0	48	0.0	-83.52	318.43	8.44	-75.08
O=C([O-])C1=C2N=CC=C(C(=O)N3CC[NH+]4CCC3CC4)N2N=C1	REAL300004718903	0	40	0.0	-99.98	313.51	6.89	-93.09
O=C([O-])CC1=C(C(=O)N2CC[NH+]3CCC2CC3)NC2=CC=CC=C21	REAL300004718904	0	45	0.0	-85.47	337.88	8.46	-77.01
O=C([O-])C1=CC=C2CCCC(CC(=O)N3CC[NH+]4CCC3CC4)C2=C1	REAL300004718905	0	51	0.0	-78.44	364.52	11.12	-67.32
O=C([O-])COC1=CC=C(C(=O)N2CC[NH+]3CCC2CC3)C=C1	REAL300004718906	0	42	0.0	-81.28	313.88	8.07	-73.21
O=C([O-])C1=NN(C2=CC=CC=C2)C(C(=O)N2CC[NH+]3CCC2CC3)C1	REAL300004718907	0	47	0.0	-86.38	352.93	8.72	-77.66
O=C([O-])C=CC1=CC=C(C(=O)N2CC[NH+]3CCC2CC3)C=C1	REAL300004718908	0	42	0.0	-86.72	314.95	9.07	-77.65
O=C([O-])CCC1=CC=CC=C1C(=O)N1CC[NH+]2CCC1CC2	REAL300004718909	0	44	0.0	-90.30	322.08	9.29	-81.01
O=C([O-])C1=C(COCC(=O)N2CC[NH+]3CCC2CC3)OC=N1	REAL300004718910	0	41	0.0	-94.41	318.32	4.00	-90.41
O=C([O-])C1=NN(CCCC(=O)N2CC[NH+]3CCC2CC3)C=C1	REAL300004718911	0	44	0.0	-102.49	335.22	7.76	-94.73
O=C([O-])[C@H]1C2C=CC(CC2)[C@H]1C(=O)N1CC[NH+]2CCC1CC2	REAL300004718912	0	46	0.0	-76.33	314.52	9.14	-67.19
O=C([O-])C1(C(=O)N2CC[NH+]3CCC2CC3)CC1C1=CC=CC=C1	REAL300004718913	0	45	0.0	-55.47	325.66	9.80	-45.67
O=C([O-])CC1=C(C(=O)N2CC[NH+]3CCC2CC3)NC2=CC=CC=C21	REAL300004718914	0	45	0.0	-85.47	337.88	8.46	-77.01
O=C([O-])C1=CN(CC(=O)N2CC[NH+]3CCC2CC3)C2=CC=CC=C12	REAL300004718915	0	45	0.0	-101.89	343.54	10.30	-91.59
O=C([O-])C1=CC=C(C(=O)N2CC[NH+]3CCC2CC3)C(Cl)=C1	REAL300004718916	0	38	0.0	-79.90	297.70	8.27	-71.63
COC1=CC(C(=O)[O-])=NC(C(=O)N2CC[NH+]3CCC2CC3)=C1	REAL300004718917	0	41	0.0	-60.69	307.52	6.31	-54.38
O=C([O-])CCC1=CC=C(C(=O)N2CC[NH+]3CCC2CC3)C=C1	REAL300004718918	0	44	0.0	-81.31	326.45	9.37	-71.94
O=C([O-])C1C(F)(F)C12CC(C(=O)N1CC[NH+]3CCC1CC3)C2	REAL300004718919	0	42	0.0	-79.27	318.63	8.67	-70.60
O=C([O-])C1=CC2=C(S1)SC(C(=O)N1CC[NH+]3CCC1CC3)=C2	REAL300004718920	1	38	0.0	-86.70	305.16	8.03	-78.67
COC1=CC(C(=O)[O-])=C(Cl)C(C(=O)N2CC[NH+]3CCC2CC3)=C1	REAL300004718921	0	42	0.0	-77.46	325.84	7.36	-70.10
CC1=C(C(=O)[O-])C=CC(F)=C1C(=O)N1CC[NH+]2CCC1CC2	REAL300004718922	0	41	0.0	-70.12	310.97	8.49	-61.63
O=C([O-])C1=C2C=C(C(=O)N3CC[NH+]4CCC3CC4)SC2=CC=C1	REAL300004718923	0	41	0.0	-95.68	310.49	8.65	-87.03
O=C([O-])C1=NC=CC=C1CCC(=O)N1CC[NH+]2CCC1CC2	REAL300004718924	0	43	0.0	-83.46	317.82	7.51	-75.95
O=C([O-])C1=CC=C(/C=C/C(=O)N2CC[NH+]3CCC2CC3)C=C1	REAL300004718925	0	42	0.0	-82.03	317.41	9.32	-72.71
O=C([O-])C1=CSC2=C1NC(C(=O)N1CC[NH+]3CCC1CC3)=C2	REAL300004718926	0	39	0.0	-70.32	301.46	7.69	-62.63
O=C([O-])C1=CC2=C(C=C(C(=O)N3CC[NH+]4CCC3CC4)N2)S1	REAL300004718927	0	39	0.0	-81.98	301.66	7.83	-74.15
O=C([O-])C1=COC2=C1NC(C(=O)N1CC[NH+]3CCC1CC3)=C2	REAL300004718928	0	39	0.0	-72.20	292.78	6.82	-65.38
O=C([O-])C1=CC=C(C=CC(=O)N2CC[NH+]3CCC2CC3)C=N1	REAL300004718929	0	41	0.0	-82.20	313.79	7.43	-74.77
O=C([O-])C1=CC=CC2=C(C(=O)N3CC[NH+]4CCC3CC4)C=CC=C12	REAL300004718930	0	44	0.0	-87.63	320.36	9.82	-77.81
CC1=CC(C(=O)[O-])=CC=C1CC(=O)N1CC[NH+]2CCC1CC2	REAL300004718931	0	44	0.0	-96.75	326.78	9.34	-87.41
O=C([O-])C1=CC=C(CC(=O)N2CC[NH+]3CCC2CC3)C=C1F	REAL300004718932	0	41	0.0	-97.97	314.59	8.88	-89.09
O=C([O-])C1=C2CCCCC2=C(C(=O)N2CC[NH+]3CCC2CC3)S1	REAL300004718933	0	45	0.0	-77.61	324.48	9.01	-68.60
O=C([O-])C12CCC(C(=O)N3CC[NH+]4CCC3CC4)(CC1)CC2	REAL300004718934	0	48	0.0	-83.52	318.43	8.44	-75.08
COC1CCC(CCNC(=O)C[N@@H+]2CCCC(C(=O)[O-])C2)CC1	REAL300004719003	0	53	0.0	-49.25	390.79	7.34	-41.91
COC1CCC(CCNC(=O)C[N@H+]2CCCC(C(=O)[O-])C2)CC1	REAL300004719003	1	53	0.0	-48.39	389.36	7.50	-40.89
CC1=CC(NC(=O)C[N@@H+]2CCCC(C(=O)[O-])C2)=CC2=NNC=C21	REAL300004719094	0	43	0.0	-54.66	337.47	6.63	-48.03
CC1=CC(NC(=O)C[N@H+]2CCCC(C(=O)[O-])C2)=CC2=NNC=C21	REAL300004719094	1	43	0.0	-53.17	331.97	6.66	-46.51
CN1CCN(C(=O)C[N@@H+]2CCCC(C(=O)[O-])C2)C2=CC=CN=C21	REAL300004719207	0	45	0.0	-54.19	329.29	6.72	-47.47
CN1CCN(C(=O)C[N@H+]2CCCC(C(=O)[O-])C2)C2=CC=CN=C21	REAL300004719207	1	45	0.0	-54.86	336.04	6.82	-48.04
O=C([O-])C1CCC[N@H+](CC(=O)NCC2=NN(CC3=CC=CC=C3)C=C2)C1	REAL300004719318	0	50	0.0	-51.21	401.01	8.97	-42.24
O=C([O-])C1CCC[N@@H+](CC(=O)NCC2=NN(CC3=CC=CC=C3)C=C2)C1	REAL300004719318	1	50	0.0	-49.40	394.81	8.95	-40.45
O=C([O-])C1CCC[N@H+](CC(=O)NCCC2=CC=C3NC=CC3=C2)C1	REAL300004719444	0	47	0.0	-49.18	361.46	7.77	-41.41
O=C([O-])C1CCC[N@@H+](CC(=O)NCCC2=CC=C3NC=CC3=C2)C1	REAL300004719444	1	47	0.0	-52.75	363.37	8.21	-44.54
O=C([O-])C1CCC[N@H+](CC(=O)NCCC2=C3NC=CC3=CC=C2)C1	REAL300004719562	0	47	0.0	-53.56	369.62	8.21	-45.35
O=C([O-])C1CCC[N@@H+](CC(=O)NCCC2=C3NC=CC3=CC=C2)C1	REAL300004719562	1	47	0.0	-53.59	363.42	8.19	-45.40
O=C([O-])C1CCC[N@H+](CC(=O)NCCC2=C3C=CNC3=CC=C2)C1	REAL300004719680	0	47	0.0	-48.61	361.21	7.75	-40.86
O=C([O-])C1CCC[N@@H+](CC(=O)NCCC2=C3C=CNC3=CC=C2)C1	REAL300004719680	1	47	0.0	-52.10	363.11	8.20	-43.90
CC1=CN=CC=C1CCNC(=O)C[N@@H+]1CCCC(C(=O)[O-])C1	REAL300004719761	0	45	0.0	-53.10	342.62	6.85	-46.25
CC1=CN=CC=C1CCNC(=O)C[N@H+]1CCCC(C(=O)[O-])C1	REAL300004719761	1	45	0.0	-53.49	350.34	6.95	-46.54
COC1=CC=C(CCNC(=O)C[N@@H+]2CCCC(C(=O)[O-])C2)C=N1	REAL300004719856	0	46	0.0	-53.72	359.04	4.86	-48.86
COC1=CC=C(CCNC(=O)C[N@H+]2CCCC(C(=O)[O-])C2)C=N1	REAL300004719856	1	46	0.0	-54.28	365.25	4.88	-49.40
CC(C)(C)CCC(CO)NC(=O)C[N@@H+]1CCCC(C(=O)[O-])C1	REAL300004719995	0	52	0.0	-46.42	384.35	5.38	-41.04
CC(C)(C)CCC(CO)NC(=O)C[N@H+]1CCCC(C(=O)[O-])C1	REAL300004719995	1	52	0.0	-44.22	376.83	4.95	-39.27
O=C([O-])C1CCC[N@H+](CC(=O)NCC2CCC(C(F)(F)F)CC2)C1	REAL300004720105	0	49	0.0	-47.28	368.05	8.28	-39.00
O=C([O-])C1CCC[N@@H+](CC(=O)NCC2CCC(C(F)(F)F)CC2)C1	REAL300004720105	1	49	0.0	-49.16	369.96	8.72	-40.44
O=C([O-])C1CCC[N@H+](CC(=O)N2CCC3=CC=CC(F)=C3C2)C1	REAL300004720296	0	44	0.0	-44.52	331.32	9.22	-35.30
O=C([O-])C1CCC[N@@H+](CC(=O)N2CCC3=CC=CC(F)=C3C2)C1	REAL300004720296	1	44	0.0	-46.24	338.82	9.66	-36.58
CN1C=CN=C1C(O)C1CCN(C(=O)C[N@@H+]2CCCC(C(=O)[O-])C2)CC1	REAL300004720417	0	54	0.0	-50.36	398.62	7.18	-43.18
CN1C=CN=C1C(O)C1CCN(C(=O)C[N@H+]2CCCC(C(=O)[O-])C2)CC1	REAL300004720417	1	54	0.0	-48.88	395.58	5.99	-42.89
CC1=CC=CC2=C1OCC(NC(=O)C[N@@H+]1CCCC(C(=O)[O-])C1)C2	REAL300004720552	0	48	0.0	-51.98	367.38	8.14	-43.84
CC1=CC=CC2=C1OCC(NC(=O)C[N@H+]1CCCC(C(=O)[O-])C1)C2	REAL300004720552	1	48	0.0	-52.25	361.88	8.16	-44.09
O=C([O-])C1CCC[N@H+](CC(=O)N2CC3=CC=CC(F)=C3C2)C1	REAL300004720638	0	41	0.0	-51.96	326.45	9.03	-42.93
O=C([O-])C1CCC[N@@H+](CC(=O)N2CC3=CC=CC(F)=C3C2)C1	REAL300004720638	1	41	0.0	-45.98	318.96	8.55	-37.43
CC1=CC(N(C)C)=CC(C)=C1NC(=O)C[N@@H+]1CCCC(C(=O)[O-])C1	REAL300004720732	0	51	0.0	-49.63	381.08	9.39	-40.24
CC1=CC(N(C)C)=CC(C)=C1NC(=O)C[N@H+]1CCCC(C(=O)[O-])C1	REAL300004720732	1	51	0.0	-50.62	378.66	9.30	-41.32
O=C([O-])C1CCC[N@@H+](CC(=O)N2CCC(CO)C(O)C2)C1	REAL300004720797	0	45	0.0	-50.03	335.84	1.53	-48.50
O=C([O-])C1CCC[N@H+](CC(=O)N2CCC(CO)C(O)C2)C1	REAL300004720797	1	45	0.0	-46.98	327.63	1.07	-45.91
COC1=CC=NC2=C(NC(=O)C[N@@H+]3CCCC(C(=O)[O-])C3)C=CC=C12	REAL300004720938	0	46	0.0	-50.45	358.54	7.24	-43.21
COC1=CC=NC2=C(NC(=O)C[N@H+]3CCCC(C(=O)[O-])C3)C=CC=C12	REAL300004720938	1	46	0.0	-49.18	353.03	7.28	-41.90
C[NH+](C)CC(NC(=O)C1=CC=C(C(=O)[O-])C=C1)C1=CC=C(Cl)C=C1	REAL300004720979	0	43	0.0	-75.20	362.75	10.49	-64.71
C[NH+](C)CC(NC(=O)C1=CC=CC(OCC(=O)[O-])=C1)C1=CC=C(Cl)C=C1	REAL300004720980	0	47	0.0	-75.75	392.41	10.44	-65.31
C[NH+](C)CC(NC(=O)C1=CC=CC(C(=O)[O-])=C1)C1=CC=C(Cl)C=C1	REAL300004720981	0	43	0.0	-76.71	361.09	10.14	-66.57
C[NH+](C)CC(NC(=O)C1=CC=C(C(=O)[O-])S1)C1=CC=C(Cl)C=C1	REAL300004720982	0	40	0.0	-67.09	358.31	9.03	-58.06
C[NH+](C)CC(NC(=O)C1=CC=CC(C(=O)[O-])=N1)C1=CC=C(Cl)C=C1	REAL300004720983	0	42	0.0	-59.89	360.86	8.76	-51.13
C[NH+](C)CC(NC(=O)CCC1=CC=C(C(=O)[O-])C=C1)C1=CC=C(Cl)C=C1	REAL300004720984	0	49	0.0	-78.29	409.62	11.32	-66.97
C[NH+](C)CC(NC(=O)C1=CC=NC(C(=O)[O-])=C1)C1=CC=C(Cl)C=C1	REAL300004720985	0	42	0.0	-80.33	359.66	8.08	-72.25
C[NH+](C)CC(NC(=O)C=CC1=CC=C(C(=O)[O-])C=C1)C1=CC=C(Cl)C=C1	REAL300004720986	0	47	0.0	-78.28	395.84	11.37	-66.91
C[NH+](C)CC(NC(=O)C1=CC(C(=O)[O-])=CC([N+](=O)[O-])=C1)C1=CC=C(Cl)C=C1	REAL300004720987	0	45	0.0	-71.06	391.73	10.50	-60.56
C[NH+](C)CC(NC(=O)C1=CC(C(=O)[O-])=CC([N+](=O)[O-])=C1)C1=CC=C(Cl)C=C1	REAL300004720988	0	45	0.0	-71.06	391.73	10.50	-60.56
C[NH+](C)CC(NC(=O)C1=CC=C(C(=O)[O-])O1)C1=CC=C(Cl)C=C1	REAL300004720989	0	40	0.0	-61.05	352.87	8.95	-52.10
C[NH+](C)CC(NC(=O)CCC1=CC=CC=C1C(=O)[O-])C1=CC=C(Cl)C=C1	REAL300004720990	0	49	0.0	-55.38	401.33	11.70	-43.68
C[NH+](C)CC(NC(=O)CC1=CC=CC(C(=O)[O-])=C1)C1=CC=C(Cl)C=C1	REAL300004720991	0	46	0.0	-73.74	387.94	10.48	-63.26
C[NH+](C)CC(NC(=O)C1CCCC(C(=O)[O-])C1)C1=CC=C(Cl)C=C1	REAL300004720992	0	49	0.0	-74.22	389.45	10.07	-64.15
C[NH+](C)CC(NC(=O)C1=CC=C(C(=O)[O-])N=C1)C1=CC=C(Cl)C=C1	REAL300004720993	0	42	0.0	-76.86	361.74	8.69	-68.17
C[NH+](C)CC(NC(=O)C1=CC=C(C(=O)[O-])C=N1)C1=CC=C(Cl)C=C1	REAL300004720994	0	42	0.0	-64.54	361.42	8.14	-56.40
C[NH+](C)CC(NC(=O)CC(C)(C)CC(=O)[O-])C1=CC=C(Cl)C=C1	REAL300004720995	0	48	0.0	-67.57	368.11	9.56	-58.01
C[NH+](C)CC(NC(=O)C1=CC=C(C(=O)[O-])C=C1F)C1=CC=C(Cl)C=C1	REAL300004720996	0	43	0.0	-73.23	366.61	10.43	-62.80
C[NH+](C)CC(NC(=O)C1=CN=C(C(=O)[O-])C=N1)C1=CC=C(Cl)C=C1	REAL300004720997	0	41	0.0	-66.98	357.01	6.28	-60.70
C[NH+](C)CC(NC(=O)[C@H]1CC[C@H](C(=O)[O-])CC1)C1=CC=C(Cl)C=C1	REAL300004720998	0	49	0.0	-72.29	389.90	10.11	-62.18
C[NH+](C)CC(NC(=O)C1CCC(C(=O)[O-])CC1)C1=CC=C(Cl)C=C1	REAL300004720999	0	49	0.0	-80.76	381.23	10.54	-70.22
C[NH+](C)CC(NC(=O)CC1=CC=C(C(=O)[O-])C=C1)C1=CC=C(Cl)C=C1	REAL300004721000	0	46	0.0	-88.69	390.64	11.15	-77.54
C[NH+](C)CC(NC(=O)CN1C=C(C(=O)[O-])N=N1)C1=CC=C(Cl)C=C1	REAL300004721001	0	42	0.0	-80.41	365.83	6.53	-73.88
CC1=NC(C(=O)NC(C[NH+](C)C)C2=CC=C(Cl)C=C2)=CC=C1C(=O)[O-]	REAL300004721002	0	45	0.0	-64.25	377.35	8.64	-55.61
C[NH+](C)CC(NC(=O)C1=CC=C(C(=O)[O-])C=C1)C1=CC=C(Cl)C=C1	REAL300004721003	0	43	0.0	-75.20	362.75	10.49	-64.71
C[NH+](C)CC(NC(=O)[C@H]1CC[C@@H](C(=O)[O-])C1)C1=CC=C(Cl)C=C1	REAL300004721004	0	46	0.0	-72.95	366.27	9.73	-63.22
C[NH+](C)CC(NC(=O)C1=CC=CC(CC(=O)[O-])=C1)C1=CC=C(Cl)C=C1	REAL300004721005	0	46	0.0	-69.84	385.77	10.60	-59.24
C[NH+](C)CC(NC(=O)C1=C(CC(=O)[O-])OC=C1)C1=CC=C(Cl)C=C1	REAL300004721006	0	43	0.0	-67.96	366.48	8.79	-59.17
CC1=COC(CC(=O)[O-])=C1C(=O)NC(C[NH+](C)C)C1=CC=C(Cl)C=C1	REAL300004721007	0	46	0.0	-62.38	393.30	9.40	-52.98
C[NH+](C)CC(NC(=O)C1=CC(C(=O)[O-])=CC=N1)C1=CC=C(Cl)C=C1	REAL300004721008	0	42	0.0	-67.87	360.34	8.77	-59.10
C[NH+](C)CC(NC(=O)CC1CCC(C(=O)[O-])CC1)C1=CC=C(Cl)C=C1	REAL300004721009	0	52	0.0	-75.30	408.34	10.77	-64.53
C[NH+](C)CC(NC(=O)CC(C)(C)CC(=O)[O-])C1=CC=C(Cl)C=C1	REAL300004721010	0	48	0.0	-67.57	368.11	9.56	-58.01
C[NH+](C)CC(NC(=O)CCCC(=O)[O-])C1=CC=C(Cl)C=C1	REAL300004721011	0	42	0.0	-69.02	350.31	8.45	-60.57
CC(CC(=O)[O-])CC(=O)NC(C[NH+](C)C)C1=CC=C(Cl)C=C1	REAL300004721012	0	45	0.0	-66.67	358.34	9.18	-57.49
C[NH+](C)CC(NC(=O)C1=CC=NC2=C(C(=O)[O-])C=NN21)C1=CC=C(Cl)C=C1	REAL300004721013	0	45	0.0	-78.62	385.55	9.17	-69.45
C[NH+](C)CC(NC(=O)C1=C(CC(=O)[O-])C2=CC=CC=C2N1)C1=CC=C(Cl)C=C1	REAL300004721014	0	50	0.0	-69.14	414.90	11.18	-57.96
C[NH+](C)CC(NC(=O)C1=NOC(C(=O)[O-])=C1)C1=CC=C(Cl)C=C1	REAL300004721015	0	39	0.0	-61.30	344.89	7.44	-53.86
CC1=C(C(=O)NC(C[NH+](C)C)C2=CC=C(Cl)C=C2)C=C(C(=O)[O-])O1	REAL300004721016	0	43	0.0	-67.59	366.65	9.02	-58.57
CC1=C(C(=O)[O-])OC(C(=O)NC(C[NH+](C)C)C2=CC=C(Cl)C=C2)=C1	REAL300004721017	0	43	0.0	-60.09	365.41	9.13	-50.96
C[NH+](C)CC(NC(=O)CN1C=C(C(=O)[O-])C=N1)C1=CC=C(Cl)C=C1	REAL300004721018	0	43	0.0	-76.66	370.00	7.97	-68.69
C[NH+](C)CC(NC(=O)C1=CC=C(C=CC(=O)[O-])O1)C1=CC=C(Cl)C=C1	REAL300004721019	0	44	0.0	-67.34	382.30	10.06	-57.28
C[NH+](C)CC(NC(=O)C1=CC=C(OCC(=O)[O-])C=C1)C1=CC=C(Cl)C=C1	REAL300004721020	0	47	0.0	-72.73	394.99	10.16	-62.57
C[NH+](C)CC(NC(=O)CCSCC(=O)[O-])C1=CC=C(Cl)C=C1	REAL300004721021	0	43	0.0	-68.04	368.77	9.32	-58.72
C[NH+](C)CC(NC(=O)C1=CC=C(C(=O)[O-])C=N1)C1=CC=C(Cl)C=C1	REAL300004721022	0	42	0.0	-64.54	361.42	8.14	-56.40
C[NH+](C)CC(NC(=O)COCC(=O)[O-])C1=CC=C(Cl)C=C1	REAL300004721023	0	40	0.0	-70.18	342.45	7.68	-62.50
CN1N=C(C(=O)[O-])C=C1C(=O)NC(C[NH+](C)C)C1=CC=C(Cl)C=C1	REAL300004721024	0	43	0.0	-79.31	363.70	7.66	-71.65
C[C@@H]1C[C@H](C(=O)NC(C[NH+](C)C)C2=CC=C(Cl)C=C2)O[C@H]1C(=O)[O-]	REAL300004721025	0	47	0.0	-81.34	385.11	9.90	-71.44
C[NH+](C)CC(NC(=O)C1=CC=C(CC(=O)[O-])C=C1)C1=CC=C(Cl)C=C1	REAL300004721026	0	46	0.0	-72.41	384.93	11.27	-61.14
C[NH+](C)CC(NC(=O)C1=CC=C(C=CC(=O)[O-])C=C1)C1=CC=C(Cl)C=C1	REAL300004721027	0	47	0.0	-75.24	396.07	11.17	-64.07
C[NH+](C)CC(NC(=O)C=CC1=CC(C(=O)[O-])=CO1)C1=CC=C(Cl)C=C1	REAL300004721028	0	44	0.0	-77.39	385.50	9.99	-67.40
C[NH+](C)CC(NC(=O)COCC1=C(C(=O)[O-])N=CO1)C1=CC=C(Cl)C=C1	REAL300004721029	0	46	0.0	-74.05	396.31	5.56	-68.49
C[NH+](C)CC(NC(=O)C=CC1=CC=C(C(=O)[O-])O1)C1=CC=C(Cl)C=C1	REAL300004721030	0	44	0.0	-71.78	387.04	10.36	-61.42
C[NH+](C)CC(NC(=O)[C@H]1CC[C@@H](C(=O)[O-])C1)C1=CC=C(Cl)C=C1	REAL300004721031	0	46	0.0	-72.95	366.27	9.73	-63.22
CC1=CC=C(C(=O)NC(C[NH+](C)C)C2=CC=C(Cl)C=C2)C=C1C(=O)[O-]	REAL300004721032	0	46	0.0	-75.71	379.69	10.37	-65.34
C[NH+](C)CC(NC(=O)C1=CN=CC(C(=O)[O-])=C1)C1=CC=C(Cl)C=C1	REAL300004721033	0	42	0.0	-70.75	356.49	8.37	-62.38
CC1=NC=C(C(=O)[O-])C=C1C(=O)NC(C[NH+](C)C)C1=CC=C(Cl)C=C1	REAL300004721034	0	45	0.0	-63.75	375.47	8.73	-55.02
C[NH+](C)CC(NC(=O)CN1C=CC(C(=O)[O-])=N1)C1=CC=C(Cl)C=C1	REAL300004721035	0	43	0.0	-82.53	370.09	8.05	-74.48
C[NH+](C)CC(NC(=O)CCCN1C=CC(C(=O)[O-])=N1)C1=CC=C(Cl)C=C1	REAL300004721036	0	49	0.0	-87.79	413.23	9.37	-78.42
C[NH+](C)CC(NC(=O)[C@H]1CC[C@H]1C(=O)[O-])C1=CC=C(Cl)C=C1	REAL300004721037	0	43	0.0	-41.54	342.41	9.15	-32.39
C[NH+](C)CC(NC(=O)[C@H]1CC[C@@H](CCC(=O)[O-])O1)C1=CC=C(Cl)C=C1	REAL300004721038	0	50	0.0	-74.07	407.36	9.77	-64.30
C[NH+](C)CC(NC(=O)CC[C@@H]1C[C@H](C(=O)[O-])CO1)C1=CC=C(Cl)C=C1	REAL300004721039	0	50	0.0	-70.51	406.30	8.64	-61.87
C[NH+](C)CC(NC(=O)[C@H]1CC[C@H]1C(=O)[O-])C1=CC=C(Cl)C=C1	REAL300004721040	0	43	0.0	-41.54	342.41	9.15	-32.39
C[NH+](C)CC(NC(=O)[C@H]1C[C@H]1C(=O)[O-])C1=CC=C(Cl)C=C1	REAL300004721041	0	40	0.0	-65.42	335.35	9.22	-56.20
CC1=C(C(=O)NC(C[NH+](C)C)C2=CC=C(Cl)C=C2)OC(C(=O)[O-])=C1	REAL300004721042	0	43	0.0	-63.93	367.80	8.92	-55.01
C[NH+](C)CC(NC(=O)[C@@H]1C2C=CC(CC2)[C@@H]1C(=O)[O-])C1=CC=C(Cl)C=C1	REAL300004721043	0	51	0.0	-54.61	384.64	11.72	-42.89
CCC(C(=O)[O-])C(=O)NC(C[NH+](C)C)C1=CC=C(Cl)C=C1	REAL300004721044	0	42	0.0	-40.18	343.60	8.55	-31.63
CC(C)C(C(=O)[O-])C(=O)NC(C[NH+](C)C)C1=CC=C(Cl)C=C1	REAL300004721045	0	45	0.0	-56.22	364.52	8.87	-47.35
C[NH+](C)CC(NC(=O)[C@H]1CCCC[C@H]1C(=O)[O-])C1=CC=C(Cl)C=C1	REAL300004721046	0	49	0.0	-59.95	378.99	11.18	-48.77
C[NH+](C)CC(NC(=O)CN1CCCC(C(=O)[O-])C1)C1=CC=C(Cl)C=C1	REAL300004721047	1	51	0.0	-74.19	401.92	8.52	-65.67
C[NH+](C)CC(NC(=O)[C@@H]1C[C@H]1C(=O)[O-])C1=CC=C(Cl)C=C1	REAL300004721048	0	40	0.0	-63.99	339.11	9.01	-54.98
C[NH+](C)CC(NC(=O)C1=C(CC(=O)[O-])C2=CC=CC=C2N1)C1=CC=C(Cl)C=C1	REAL300004721049	0	50	0.0	-69.14	414.90	11.18	-57.96
C[NH+](C)CC(NC(=O)CN1C=C(C(=O)[O-])C2=CC=CC=C21)C1=CC=C(Cl)C=C1	REAL300004721050	0	50	0.0	-89.53	420.75	12.61	-76.92
C[NH+](C)CC(NC(=O)C1CC2(CC2C(=O)[O-])C1)C1=CC=C(Cl)C=C1	REAL300004721051	0	47	0.0	-73.34	387.80	10.28	-63.06
C[NH+](C)CC(NC(=O)[C@H]1C[C@@H](C(=O)[O-])C1)C1=CC=C(Cl)C=C1	REAL300004721052	0	43	0.0	-63.51	353.48	9.17	-54.34
CC(C)[C@@]1(C(=O)[O-])C[C@@H]1C(=O)NC(C[NH+](C)C)C1=CC=C(Cl)C=C1	REAL300004721053	0	49	0.0	-67.01	391.01	11.38	-55.63
CC1=CC=C(C(=O)[O-])C=C1C(=O)NC(C[NH+](C)C)C1=CC=C(Cl)C=C1	REAL300004721054	0	46	0.0	-65.33	379.99	10.54	-54.79
C[NH+](C)CC(NC(=O)C1CC(C)(C(=O)[O-])C1)C1=CC=C(Cl)C=C1	REAL300004721055	0	46	0.0	-63.45	372.66	9.27	-54.18
C[NH+](C)CC(NC(=O)C1=CC(C(=O)[O-])=NN1)C1=CC=C(Cl)C=C1	REAL300004721056	0	40	0.0	-74.77	344.94	6.56	-68.21
CC1=C(C(=O)[O-])C=NC=C1C(=O)NC(C[NH+](C)C)C1=CC=C(Cl)C=C1	REAL300004721057	0	45	0.0	-69.25	366.24	8.98	-60.27
CCCC(C(=O)[O-])C(=O)NC(C[NH+](C)C)C1=CC=C(Cl)C=C1	REAL300004721058	0	45	0.0	-36.57	359.48	9.38	-27.19
CC1=CC(C(=O)[O-])=CC=C1C(=O)NC(C[NH+](C)C)C1=CC=C(Cl)C=C1	REAL300004721059	0	46	0.0	-75.81	378.83	11.12	-64.69
C[NH+](C)CC(NC(=O)C1=CC=C(C(=O)[O-])C=C1Cl)C1=CC=C(Cl)C=C1	REAL300004721060	0	43	0.0	-70.90	376.38	10.34	-60.56
C[NH+](C)CC(NC(=O)C1CC2(CC(C(=O)[O-])C2)C1)C1=CC=C(Cl)C=C1	REAL300004721061	0	50	0.0	-79.48	406.91	11.32	-68.16
COC1=CC(C(=O)[O-])=NC(C(=O)NC(C[NH+](C)C)C2=CC=C(Cl)C=C2)=C1	REAL300004721062	0	46	0.0	-56.89	389.17	7.77	-49.12
CN1C(C(=O)[O-])=CC=C1C(=O)NC(C[NH+](C)C)C1=CC=C(Cl)C=C1	REAL300004721063	0	44	0.0	-69.66	362.37	9.39	-60.27
C[NH+](C)CC(NC(=O)C1=CC=C(CCC(=O)[O-])C=C1)C1=CC=C(Cl)C=C1	REAL300004721064	0	49	0.0	-72.04	407.57	11.46	-60.58
C[NH+](C)CC(NC(=O)CC1(CC(=O)[O-])CC1)C1=CC=C(Cl)C=C1	REAL300004721065	0	46	0.0	-65.43	370.44	9.98	-55.45
C[NH+](C)CC(NC(=O)C1CC2(C1)C(C(=O)[O-])C2(F)F)C1=CC=C(Cl)C=C1	REAL300004721066	0	47	0.0	-72.52	400.51	11.03	-61.49
C[NH+](C)CC(NC(=O)C1=CSC(C(=O)[O-])=N1)C1=CC=C(Cl)C=C1	REAL300004721067	0	39	0.0	-56.15	350.99	7.32	-48.83
COC(C(=O)[O-])C(=O)NC(C[NH+](C)C)C1=CC=C(Cl)C=C1	REAL300004721068	0	40	0.0	-54.98	335.28	7.74	-47.24
C[NH+](C)CC(NC(=O)[C@@]1(C)C[C@H]1C(=O)[O-])C1=CC=C(Cl)C=C1	REAL300004721069	0	43	0.0	-66.62	352.59	9.92	-56.70
CC1=C(C(=O)NC(C[NH+](C)C)C2=CC=C(Cl)C=C2)C=C(C(=O)[O-])S1	REAL300004721070	0	43	0.0	-63.58	373.18	10.34	-53.24
C[NH+](C)CC(NC(=O)CCC1=CC=CN=C1C(=O)[O-])C1=CC=C(Cl)C=C1	REAL300004721071	0	48	0.0	-75.74	395.01	9.61	-66.13
C[NH+](C)CC(NC(=O)/C=C/C1=CC=C(C(=O)[O-])C=C1)C1=CC=C(Cl)C=C1	REAL300004721072	0	47	0.0	-77.46	398.53	11.06	-66.40
C[NH+](C)CC(NC(=O)C1=CC2=C(N1)C(C(=O)[O-])=CS2)C1=CC=C(Cl)C=C1	REAL300004721073	0	44	0.0	-67.02	388.82	8.88	-58.14
C[NH+](C)CC(NC(=O)C1=CC2=C(C=C(C(=O)[O-])S2)N1)C1=CC=C(Cl)C=C1	REAL300004721074	0	44	0.0	-75.78	389.30	9.00	-66.78
C[NH+](C)CC(NC(=O)C1=CC2=C(N1)C(C(=O)[O-])=CO2)C1=CC=C(Cl)C=C1	REAL300004721075	0	44	0.0	-67.88	380.09	7.99	-59.89
CC1=C(C(=O)[O-])C=CC=C1C(=O)NC(C[NH+](C)C)C1=CC=C(Cl)C=C1	REAL300004721076	0	46	0.0	-75.25	373.04	10.36	-64.89
C[NH+](C)CC(NC(=O)C=CC1=CC=C(C(=O)[O-])N=C1)C1=CC=C(Cl)C=C1	REAL300004721077	0	46	0.0	-79.93	391.61	9.59	-70.34
C[NH+](C)CC(NC(=O)C1=CC(C(=O)[O-])=CS1)C1=CC=C(Cl)C=C1	REAL300004721078	0	40	0.0	-75.67	355.97	9.49	-66.18
C[NH+](C)CC(NC(=O)[C@@H]1[C@H]2CC[C@H](O2)[C@@H]1C(=O)[O-])C1=CC=C(Cl)C=C1	REAL300004721079	0	48	0.0	-56.22	382.91	8.17	-48.05
C[NH+](C)CC(NC(=O)C1=CC=CC2=C(C(=O)[O-])C=CC=C12)C1=CC=C(Cl)C=C1	REAL300004721080	0	49	0.0	-80.00	399.46	11.95	-68.05
CC(C)[C@]1(C(=O)NC(C[NH+](C)C)C2=CC=C(Cl)C=C2)C[C@H]1C(=O)[O-]	REAL300004721081	0	49	0.0	-45.73	389.15	10.33	-35.40
CC1=CC(C(=O)[O-])=CC=C1CC(=O)NC(C[NH+](C)C)C1=CC=C(Cl)C=C1	REAL300004721082	0	49	0.0	-87.66	402.35	11.44	-76.22
C[NH+](C)CC(NC(=O)CC1=CC(C(=O)[O-])=CS1)C1=CC=C(Cl)C=C1	REAL300004721083	0	43	0.0	-74.80	377.11	10.11	-64.69
C[NH+](C)CC(NC(=O)CC1=CC=C(C(=O)[O-])C(F)=C1)C1=CC=C(Cl)C=C1	REAL300004721084	0	46	0.0	-90.97	391.95	11.19	-79.78
C[NH+](C)CC(NC(=O)[C@H]1[C@@H](C(=O)[O-])C1(C)C)C1=CC=C(Cl)C=C1	REAL300004721085	0	46	0.0	-61.56	365.58	9.66	-51.90
O=C([O-])C1CCC[N@@H+](CC(=O)N2CCC3=CC=CC=C3C2CO)C1	REAL300004721227	0	48	0.0	-49.24	347.42	8.02	-41.22
O=C([O-])C1CCC[N@H+](CC(=O)N2CCC3=CC=CC=C3C2CO)C1	REAL300004721227	1	48	0.0	-49.16	353.63	8.04	-41.12
CCCC[N@H+](C)C[C@H](C)NC(=O)C1=CC=CC(OCC(=O)[O-])=C1	REAL300004721265	0	49	0.0	-83.76	383.53	9.14	-74.62
CCCC[N@@H+](C)C[C@H](C)NC(=O)C1=CC=CC(OCC(=O)[O-])=C1	REAL300004721265	1	49	0.0	-84.53	383.52	9.16	-75.37
CCCC[N@H+](C)C[C@H](C)NC(=O)C1=CC=CC=C1SC(C)C(=O)[O-]	REAL300004721266	0	52	0.0	-83.54	405.01	10.63	-72.91
CCCC[N@@H+](C)C[C@H](C)NC(=O)C1=CC=CC=C1SC(C)C(=O)[O-]	REAL300004721266	1	52	0.0	-85.39	404.68	10.60	-74.79
CCCC[N@H+](C)C[C@H](C)NC(=O)C1=CC=C(OCC(=O)[O-])C(OCC)=C1	REAL300004721267	0	56	0.0	-82.19	434.52	9.82	-72.37
CCCC[N@@H+](C)C[C@H](C)NC(=O)C1=CC=C(OCC(=O)[O-])C(OCC)=C1	REAL300004721267	1	56	0.0	-82.40	434.51	9.85	-72.55
CCCC[N@H+](C)C[C@H](C)NC(=O)CCC1=CC=C(C(=O)[O-])C=C1	REAL300004721268	0	51	0.0	-80.62	398.51	10.35	-70.27
CCCC[N@@H+](C)C[C@H](C)NC(=O)CCC1=CC=C(C(=O)[O-])C=C1	REAL300004721268	1	51	0.0	-80.56	398.58	10.38	-70.18
CCCC[N@H+](C)C[C@H](C)NC(=O)C=CC1=CC=C(C(=O)[O-])C=C1	REAL300004721269	0	49	0.0	-80.73	386.97	10.04	-70.69
CCCC[N@@H+](C)C[C@H](C)NC(=O)C=CC1=CC=C(C(=O)[O-])C=C1	REAL300004721269	1	49	0.0	-80.91	386.96	10.07	-70.84
CCCC[N@H+](C)C[C@H](C)NC(=O)CNS(=O)(=O)C1=CC=C(C(=O)[O-])C=C1	REAL300004721270	0	53	0.0	-80.31	431.17	5.25	-75.06
CCCC[N@@H+](C)C[C@H](C)NC(=O)CNS(=O)(=O)C1=CC=C(C(=O)[O-])C=C1	REAL300004721270	1	53	0.0	-80.25	431.15	5.27	-74.98
CCCC[N@H+](C)C[C@H](C)NC(=O)C1=CC(C(=O)[O-])=CC([N+](=O)[O-])=C1	REAL300004721271	0	47	0.0	-78.54	380.60	9.52	-69.02
CCCC[N@@H+](C)C[C@H](C)NC(=O)C1=CC(C(=O)[O-])=CC([N+](=O)[O-])=C1	REAL300004721271	1	47	0.0	-79.08	380.60	9.55	-69.53
CCCC[N@H+](C)C[C@H](C)NC(=O)C1=CC(C(=O)[O-])=CC([N+](=O)[O-])=C1	REAL300004721272	0	47	0.0	-78.54	380.60	9.52	-69.02
CCCC[N@@H+](C)C[C@H](C)NC(=O)C1=CC(C(=O)[O-])=CC([N+](=O)[O-])=C1	REAL300004721272	1	47	0.0	-79.08	380.60	9.55	-69.53
CCCC[N@H+](C)C[C@H](C)NC(=O)C1=CC=C(N2N=CC(C(=O)[O-])=C2C)C=C1	REAL300004721273	0	55	0.0	-84.10	427.43	10.43	-73.67
CCCC[N@@H+](C)C[C@H](C)NC(=O)C1=CC=C(N2N=CC(C(=O)[O-])=C2C)C=C1	REAL300004721273	1	55	0.0	-84.24	427.43	10.46	-73.78
CCCC[N@H+](C)C[C@H](C)NC(=O)C1=CC(C(=O)[O-])=NN1C1=CC=CC=C1	REAL300004721274	0	52	0.0	-74.37	410.35	9.91	-64.46
CCCC[N@@H+](C)C[C@H](C)NC(=O)C1=CC(C(=O)[O-])=NN1C1=CC=CC=C1	REAL300004721274	1	52	0.0	-77.83	409.00	9.52	-68.31
CCCC[N@H+](C)C[C@H](C)NC(=O)CCC1=CC=CC=C1C(=O)[O-]	REAL300004721275	0	51	0.0	-71.71	389.56	10.07	-61.64
CCCC[N@@H+](C)C[C@H](C)NC(=O)CCC1=CC=CC=C1C(=O)[O-]	REAL300004721275	1	51	0.0	-64.31	389.93	10.14	-54.17
CCCC[N@H+](C)C[C@H](C)NC(=O)C1=CC(C)=C(OCC(=O)[O-])C(C)=C1	REAL300004721276	0	55	0.0	-79.38	427.54	10.69	-68.69
CCCC[N@@H+](C)C[C@H](C)NC(=O)C1=CC(C)=C(OCC(=O)[O-])C(C)=C1	REAL300004721276	1	55	0.0	-79.63	425.22	10.64	-68.99
CCCC[N@H+](C)C[C@H](C)NC(=O)CC1=CC=CC(C(=O)[O-])=C1	REAL300004721277	0	48	0.0	-81.17	377.12	9.53	-71.64
CCCC[N@@H+](C)C[C@H](C)NC(=O)CC1=CC=CC(C(=O)[O-])=C1	REAL300004721277	1	48	0.0	-82.88	377.12	9.55	-73.33
CCCC[N@H+](C)C[C@H](C)NC(=O)C1=CC=C(C(=O)[O-])C=C1F	REAL300004721278	0	45	0.0	-77.37	356.97	8.92	-68.45
CCCC[N@@H+](C)C[C@H](C)NC(=O)C1=CC=C(C(=O)[O-])C=C1F	REAL300004721278	1	45	0.0	-77.85	356.96	8.96	-68.89
CCCC[N@H+](C)C[C@H](C)NC(=O)CC1=CC=C(C(=O)[O-])C=C1	REAL300004721279	0	48	0.0	-88.62	377.11	9.54	-79.08
CCCC[N@@H+](C)C[C@H](C)NC(=O)CC1=CC=C(C(=O)[O-])C=C1	REAL300004721279	1	48	0.0	-89.09	377.11	9.56	-79.53
CCCC[N@H+](C)C[C@H](C)NC(=O)C1=CC=C(C(=O)[O-])C(C)=N1	REAL300004721280	0	47	0.0	-64.39	366.11	7.64	-56.75
CCCC[N@@H+](C)C[C@H](C)NC(=O)C1=CC=C(C(=O)[O-])C(C)=N1	REAL300004721280	1	47	0.0	-64.63	366.35	7.66	-56.97
CCCC[N@H+](C)C[C@H](C)NC(=O)C1=CC(Br)=CC(C(=O)[O-])=C1	REAL300004721281	0	45	0.0	-78.97	373.73	9.47	-69.50
CCCC[N@@H+](C)C[C@H](C)NC(=O)C1=CC(Br)=CC(C(=O)[O-])=C1	REAL300004721281	1	45	0.0	-79.77	373.73	9.50	-70.27
CCCC[N@H+](C)C[C@H](C)NC(=O)C1=CC=CC(CC(=O)[O-])=C1	REAL300004721282	0	48	0.0	-78.04	374.63	9.62	-68.42
CCCC[N@@H+](C)C[C@H](C)NC(=O)C1=CC=CC(CC(=O)[O-])=C1	REAL300004721282	1	48	0.0	-79.19	374.62	9.65	-69.54
CCCC[N@H+](C)C[C@H](C)NC(=O)C1=CC=CC=C1C1=CC=CC=C1C(=O)[O-]	REAL300004721283	0	55	0.0	-62.87	418.49	12.23	-50.64
CCCC[N@@H+](C)C[C@H](C)NC(=O)C1=CC=CC=C1C1=CC=CC=C1C(=O)[O-]	REAL300004721283	1	55	0.0	-66.34	418.48	12.26	-54.08
CCCC[N@H+](C)C[C@H](C)NC(=O)C1=C(CC(=O)[O-])OC=C1C	REAL300004721284	0	48	0.0	-77.23	381.73	8.40	-68.83
CCCC[N@@H+](C)C[C@H](C)NC(=O)C1=C(CC(=O)[O-])OC=C1C	REAL300004721284	1	48	0.0	-45.33	377.87	8.26	-37.07
CCCC[N@H+](C)C[C@H](C)NC(=O)CC1CCC(C(=O)[O-])CC1	REAL300004721285	0	54	0.0	-72.23	388.91	9.54	-62.69
CCCC[N@@H+](C)C[C@H](C)NC(=O)CC1CCC(C(=O)[O-])CC1	REAL300004721285	1	54	0.0	-72.38	388.90	9.55	-62.83
CCCC[N@H+](C)C[C@H](C)NC(=O)C12CCC(C(=O)[O-])(CC1)C2	REAL300004721286	0	52	0.0	-85.48	386.26	9.23	-76.25
CCCC[N@@H+](C)C[C@H](C)NC(=O)C12CCC(C(=O)[O-])(CC1)C2	REAL300004721286	1	52	0.0	-86.03	386.25	9.26	-76.77
CCCC[N@H+](C)C[C@H](C)NC(=O)C12CCC(C(=O)[O-])(CC1)CC2	REAL300004721287	0	55	0.0	-79.51	396.02	9.75	-69.76
CCCC[N@@H+](C)C[C@H](C)NC(=O)C12CCC(C(=O)[O-])(CC1)CC2	REAL300004721287	1	55	0.0	-79.57	396.00	9.79	-69.78
CCCC[N@H+](C)C[C@H](C)NC(=O)C1=CC=NC2=C(C(=O)[O-])C=NN21	REAL300004721288	0	47	0.0	-73.46	374.31	8.16	-65.30
CCCC[N@@H+](C)C[C@H](C)NC(=O)C1=CC=NC2=C(C(=O)[O-])C=NN21	REAL300004721288	1	47	0.0	-73.30	374.38	8.20	-65.10
CCCC[N@H+](C)C[C@H](C)NC(=O)C1=C(CC(=O)[O-])C2=CC=CC=C2N1	REAL300004721289	0	52	0.0	-79.25	404.59	9.58	-69.67
CCCC[N@@H+](C)C[C@H](C)NC(=O)C1=C(CC(=O)[O-])C2=CC=CC=C2N1	REAL300004721289	1	52	0.0	-81.68	404.59	9.59	-72.09
CCCC[N@H+](C)C[C@H](C)NC(=O)CC1CCCC2=CC=C(C(=O)[O-])C=C21	REAL300004721290	0	58	0.0	-69.82	431.35	11.76	-58.06
CCCC[N@@H+](C)C[C@H](C)NC(=O)CC1CCCC2=CC=C(C(=O)[O-])C=C21	REAL300004721290	1	58	0.0	-70.15	431.33	11.77	-58.38
CCCC[N@H+](C)C[C@H](C)NC(=O)C1=CC=C(C=CC(=O)[O-])O1	REAL300004721291	0	46	0.0	-65.50	372.00	8.45	-57.05
CCCC[N@@H+](C)C[C@H](C)NC(=O)C1=CC=C(C=CC(=O)[O-])O1	REAL300004721291	1	46	0.0	-65.21	371.99	8.46	-56.75
CCCC[N@H+](C)C[C@H](C)NC(=O)C1(C(=O)[O-])CC2(CCC2)C1	REAL300004721292	0	52	0.0	-54.18	383.35	9.56	-44.62
CCCC[N@@H+](C)C[C@H](C)NC(=O)C1(C(=O)[O-])CC2(CCC2)C1	REAL300004721292	1	52	0.0	-54.34	383.40	9.59	-44.75
CCCC[N@H+](C)C[C@H](C)NC(=O)C1=CC=C(OCC(=O)[O-])C=C1	REAL300004721293	0	49	0.0	-76.53	383.45	9.15	-67.38
CCCC[N@@H+](C)C[C@H](C)NC(=O)C1=CC=C(OCC(=O)[O-])C=C1	REAL300004721293	1	49	0.0	-76.80	383.45	9.19	-67.61
CCCC[N@H+](C)C[C@H](C)NC(=O)C1CC(C(=O)[O-])=NN1C1=CC=CC=C1	REAL300004721294	0	54	0.0	-79.92	420.75	9.42	-70.50
CCCC[N@@H+](C)C[C@H](C)NC(=O)C1CC(C(=O)[O-])=NN1C1=CC=CC=C1	REAL300004721294	1	54	0.0	-80.84	420.59	9.46	-71.38
CCCC[N@H+](C)C[C@H](C)NC(=O)[C@H]1C[C@@H](C)[C@H](C(=O)[O-])O1	REAL300004721295	0	49	0.0	-78.96	374.80	8.38	-70.58
CCCC[N@@H+](C)C[C@H](C)NC(=O)[C@H]1C[C@@H](C)[C@H](C(=O)[O-])O1	REAL300004721295	1	49	0.0	-79.96	374.80	8.38	-71.58
CCCC[N@H+](C)C[C@H](C)NC(=O)C1=CC=C(CC(=O)[O-])C=C1	REAL300004721296	0	48	0.0	-71.52	374.62	9.63	-61.89
CCCC[N@@H+](C)C[C@H](C)NC(=O)C1=CC=C(CC(=O)[O-])C=C1	REAL300004721296	1	48	0.0	-72.12	374.62	9.66	-62.46
CCCC[N@H+](C)C[C@H](C)NC(=O)C1=CC=C(C=CC(=O)[O-])C=C1	REAL300004721297	0	49	0.0	-78.42	384.52	10.15	-68.27
CCCC[N@@H+](C)C[C@H](C)NC(=O)C1=CC=C(C=CC(=O)[O-])C=C1	REAL300004721297	1	49	0.0	-78.61	384.52	10.19	-68.42
CCCC[N@H+](C)C[C@H](C)NC(=O)C=CC1=CC(C(=O)[O-])=CO1	REAL300004721298	0	46	0.0	-76.42	371.52	8.32	-68.10
CCCC[N@@H+](C)C[C@H](C)NC(=O)C=CC1=CC(C(=O)[O-])=CO1	REAL300004721298	1	46	0.0	-76.83	371.51	8.34	-68.49
CCCC[N@H+](C)C[C@H](C)NC(=O)C1=CC=CC=C1CCC(=O)[O-]	REAL300004721299	0	51	0.0	-78.99	387.14	10.37	-68.62
CCCC[N@@H+](C)C[C@H](C)NC(=O)C1=CC=CC=C1CCC(=O)[O-]	REAL300004721299	1	51	0.0	-80.97	387.09	10.42	-70.55
CCCC[N@H+](C)C[C@H](C)NC(=O)COCC1=C(C(=O)[O-])N=CO1	REAL300004721300	0	48	0.0	-80.98	385.21	4.60	-76.38
CCCC[N@@H+](C)C[C@H](C)NC(=O)COCC1=C(C(=O)[O-])N=CO1	REAL300004721300	1	48	0.0	-82.60	385.21	4.62	-77.98
CCCC[N@H+](C)C[C@H](C)NC(=O)C=CC1=CC=C(C(=O)[O-])O1	REAL300004721301	0	46	0.0	-70.48	373.05	8.67	-61.81
CCCC[N@@H+](C)C[C@H](C)NC(=O)C=CC1=CC=C(C(=O)[O-])O1	REAL300004721301	1	46	0.0	-70.53	373.06	8.69	-61.84
CCCC[N@H+](C)C[C@H](C)NC(=O)C1=CC=C(C)C(C(=O)[O-])=C1	REAL300004721302	0	48	0.0	-85.97	368.43	9.39	-76.58
CCCC[N@@H+](C)C[C@H](C)NC(=O)C1=CC=C(C)C(C(=O)[O-])=C1	REAL300004721302	1	48	0.0	-86.34	368.60	9.42	-76.92
CCCC[N@H+](C)C[C@H](C)NC(=O)C1=CC(C(=O)[O-])=CN=C1C	REAL300004721303	0	47	0.0	-59.89	363.89	7.72	-52.17
CCCC[N@@H+](C)C[C@H](C)NC(=O)C1=CC(C(=O)[O-])=CN=C1C	REAL300004721303	1	47	0.0	-59.73	363.78	7.75	-51.98
CCCC[N@H+](C)C[C@H](C)NC(=O)CCCN1C=CC(C(=O)[O-])=N1	REAL300004721304	0	51	0.0	-96.66	402.13	8.39	-88.27
CCCC[N@@H+](C)C[C@H](C)NC(=O)CCCN1C=CC(C(=O)[O-])=N1	REAL300004721304	1	51	0.0	-97.30	402.12	8.42	-88.88
CCCC[N@H+](C)C[C@H](C)NC(=O)[C@H]1CC[C@@H](CCC(=O)[O-])O1	REAL300004721305	0	52	0.0	-83.77	396.01	8.78	-74.99
CCCC[N@@H+](C)C[C@H](C)NC(=O)[C@H]1CC[C@@H](CCC(=O)[O-])O1	REAL300004721305	1	52	0.0	-84.20	395.97	8.83	-75.37
CCCC[N@H+](C)C[C@H](C)NC(=O)CC[C@@H]1C[C@H](C(=O)[O-])CO1	REAL300004721306	0	52	0.0	-77.02	395.25	7.66	-69.36
CCCC[N@@H+](C)C[C@H](C)NC(=O)CC[C@@H]1C[C@H](C(=O)[O-])CO1	REAL300004721306	1	52	0.0	-77.41	395.24	7.67	-69.74
CCCC[N@H+](C)C[C@H](C)NC(=O)[C@@H]1C2C=CC(CC2)[C@@H]1C(=O)[O-]	REAL300004721307	0	53	0.0	-48.51	370.94	10.01	-38.50
CCCC[N@@H+](C)C[C@H](C)NC(=O)[C@@H]1C2C=CC(CC2)[C@@H]1C(=O)[O-]	REAL300004721307	1	53	0.0	-49.14	371.41	9.97	-39.17
CCCC[N@H+](C)C[C@H](C)NC(=O)CN1CCCC(C(=O)[O-])C1	REAL300004721308	1	53	0.0	-74.46	392.33	6.92	-67.54
CCCC[N@@H+](C)C[C@H](C)NC(=O)CN1CCCC(C(=O)[O-])C1	REAL300004721308	1	53	0.0	-72.54	391.62	6.94	-65.60
CCCC[N@H+](C)C[C@H](C)NC(=O)C1(C(=O)[O-])CC1C1=CC=CC=C1	REAL300004721309	0	52	0.0	-53.20	394.50	10.84	-42.36
CCCC[N@@H+](C)C[C@H](C)NC(=O)C1(C(=O)[O-])CC1C1=CC=CC=C1	REAL300004721309	1	52	0.0	-53.10	394.49	10.87	-42.23
CCCC[N@H+](C)C[C@H](C)NC(=O)C1=C(CC(=O)[O-])C2=CC=CC=C2N1	REAL300004721310	0	52	0.0	-79.25	404.59	9.58	-69.67
CCCC[N@@H+](C)C[C@H](C)NC(=O)C1=C(CC(=O)[O-])C2=CC=CC=C2N1	REAL300004721310	1	52	0.0	-81.68	404.59	9.59	-72.09
CCCC[N@H+](C)C[C@H](C)NC(=O)CN1C=C(C(=O)[O-])C2=CC=CC=C21	REAL300004721311	0	52	0.0	-99.74	410.46	10.99	-88.75
CCCC[N@@H+](C)C[C@H](C)NC(=O)CN1C=C(C(=O)[O-])C2=CC=CC=C21	REAL300004721311	1	52	0.0	-99.73	410.45	11.01	-88.72
CCCC[N@H+](C)C[C@H](C)NC(=O)C1=CC(C(=O)[O-])=CC=C1C	REAL300004721312	0	48	0.0	-60.17	368.49	9.53	-50.64
CCCC[N@@H+](C)C[C@H](C)NC(=O)C1=CC(C(=O)[O-])=CC=C1C	REAL300004721312	1	48	0.0	-59.95	368.37	9.57	-50.38
CCCC[N@H+](C)C[C@H](C)NC(=O)C1=CN=CC(C(=O)[O-])=C1C	REAL300004721313	0	47	0.0	-76.90	358.10	7.62	-69.28
CCCC[N@@H+](C)C[C@H](C)NC(=O)C1=CN=CC(C(=O)[O-])=C1C	REAL300004721313	1	47	0.0	-77.18	358.19	7.68	-69.50
CCCC[N@H+](C)C[C@H](C)NC(=O)C1=CC=C(C(=O)[O-])C=C1C	REAL300004721314	0	48	0.0	-76.78	368.47	9.54	-67.24
CCCC[N@@H+](C)C[C@H](C)NC(=O)C1=CC=C(C(=O)[O-])C=C1C	REAL300004721314	1	48	0.0	-77.03	368.36	9.57	-67.46
CCCC[N@H+](C)C[C@H](C)NC(=O)C1=CC=C(C(=O)[O-])C=C1Cl	REAL300004721315	0	45	0.0	-75.66	364.92	9.36	-66.30
CCCC[N@@H+](C)C[C@H](C)NC(=O)C1=CC=C(C(=O)[O-])C=C1Cl	REAL300004721315	1	45	0.0	-76.04	364.92	9.40	-66.64
CCCC[N@H+](C)C[C@H](C)NC(=O)C1CC2(CC(C(=O)[O-])C2)C1	REAL300004721316	0	52	0.0	-78.81	393.41	9.72	-69.09
CCCC[N@@H+](C)C[C@H](C)NC(=O)C1CC2(CC(C(=O)[O-])C2)C1	REAL300004721316	1	52	0.0	-79.07	393.48	9.74	-69.33
CCCC[N@H+](C)C[C@H](C)NC(=O)C1=CC(OC)=CC(C(=O)[O-])=N1	REAL300004721317	0	48	0.0	-55.66	380.29	6.45	-49.21
CCCC[N@@H+](C)C[C@H](C)NC(=O)C1=CC(OC)=CC(C(=O)[O-])=N1	REAL300004721317	1	48	0.0	-55.47	380.36	6.49	-48.98
CCCC[N@H+](C)C[C@H](C)NC(=O)C1=CC=C(CCC(=O)[O-])C=C1	REAL300004721318	0	51	0.0	-75.62	396.02	10.44	-65.18
CCCC[N@@H+](C)C[C@H](C)NC(=O)C1=CC=C(CCC(=O)[O-])C=C1	REAL300004721318	1	51	0.0	-75.92	396.02	10.47	-65.45
CCCC[N@H+](C)C[C@H](C)NC(=O)C1CC2(C1)C(C(=O)[O-])C2(F)F	REAL300004721319	0	49	0.0	-76.83	386.52	9.36	-67.47
CCCC[N@@H+](C)C[C@H](C)NC(=O)C1CC2(C1)C(C(=O)[O-])C2(F)F	REAL300004721319	1	49	0.0	-77.28	386.59	9.39	-67.89
CCCC[N@H+](C)C[C@H](C)NC(=O)C1=C(C)SC(C(=O)[O-])=C1	REAL300004721320	0	45	0.0	-62.18	362.87	8.71	-53.47
CCCC[N@@H+](C)C[C@H](C)NC(=O)C1=C(C)SC(C(=O)[O-])=C1	REAL300004721320	1	45	0.0	-62.24	361.70	8.73	-53.51
CCCC[N@H+](C)C[C@H](C)NC(=O)C1=CC2=C(SC(C(=O)[O-])=C2)S1	REAL300004721321	0	45	0.0	-77.52	382.26	9.44	-68.08
CCCC[N@@H+](C)C[C@H](C)NC(=O)C1=CC2=C(SC(C(=O)[O-])=C2)S1	REAL300004721321	1	45	0.0	-77.72	382.33	9.47	-68.25
CCCC[N@H+](C)C[C@H](C)NC(=O)C1=CC(OC)=CC(C(=O)[O-])=C1Cl	REAL300004721322	0	49	0.0	-79.17	390.15	8.53	-70.64
CCCC[N@@H+](C)C[C@H](C)NC(=O)C1=CC(OC)=CC(C(=O)[O-])=C1Cl	REAL300004721322	1	49	0.0	-79.74	390.23	8.57	-71.17
CCCC[N@H+](C)C[C@H](C)NC(=O)C1=C(F)C=CC(C(=O)[O-])=C1C	REAL300004721323	0	48	0.0	-68.84	380.49	9.27	-59.57
CCCC[N@@H+](C)C[C@H](C)NC(=O)C1=C(F)C=CC(C(=O)[O-])=C1C	REAL300004721323	1	48	0.0	-69.17	380.47	9.28	-59.89
CCCC[N@H+](C)C[C@H](C)NC(=O)C1=CC2=C(C(=O)[O-])C=CC=C2S1	REAL300004721324	0	48	0.0	-83.32	387.61	10.12	-73.20
CCCC[N@@H+](C)C[C@H](C)NC(=O)C1=CC2=C(C(=O)[O-])C=CC=C2S1	REAL300004721324	1	48	0.0	-84.10	387.69	10.16	-73.94
CCCC[N@H+](C)C[C@H](C)NC(=O)CCC1=CC=CN=C1C(=O)[O-]	REAL300004721325	0	50	0.0	-77.95	386.04	8.32	-69.63
CCCC[N@@H+](C)C[C@H](C)NC(=O)CCC1=CC=CN=C1C(=O)[O-]	REAL300004721325	1	50	0.0	-78.39	386.22	8.32	-70.07
CCCC[N@H+](C)C[C@H](C)NC(=O)/C=C/C1=CC=C(C(=O)[O-])C=C1	REAL300004721326	0	49	0.0	-80.73	386.97	10.05	-70.68
CCCC[N@@H+](C)C[C@H](C)NC(=O)/C=C/C1=CC=C(C(=O)[O-])C=C1	REAL300004721326	1	49	0.0	-80.92	386.96	10.07	-70.85
CCCC[N@H+](C)C[C@H](C)NC(=O)C1(C(=O)[O-])CC2(CCC2)C1	REAL300004721327	0	52	0.0	-54.18	383.35	9.56	-44.62
CCCC[N@@H+](C)C[C@H](C)NC(=O)C1(C(=O)[O-])CC2(CCC2)C1	REAL300004721327	1	52	0.0	-54.34	383.40	9.59	-44.75
CCCC[N@H+](C)C[C@H](C)NC(=O)C1=CC2=C(N1)C(C(=O)[O-])=CS2	REAL300004721328	0	46	0.0	-63.72	377.61	7.86	-55.86
CCCC[N@@H+](C)C[C@H](C)NC(=O)C1=CC2=C(N1)C(C(=O)[O-])=CS2	REAL300004721328	1	46	0.0	-63.54	377.68	7.91	-55.63
CCCC[N@H+](C)C[C@H](C)NC(=O)C1=CC2=C(C=C(C(=O)[O-])S2)N1	REAL300004721329	0	46	0.0	-78.32	377.80	8.00	-70.32
CCCC[N@@H+](C)C[C@H](C)NC(=O)C1=CC2=C(C=C(C(=O)[O-])S2)N1	REAL300004721329	1	46	0.0	-78.37	377.87	8.04	-70.33
CCCC[N@H+](C)C[C@H](C)NC(=O)C1=CC2=C(N1)C(C(=O)[O-])=CO2	REAL300004721330	0	46	0.0	-66.05	368.97	7.00	-59.05
CCCC[N@@H+](C)C[C@H](C)NC(=O)C1=CC2=C(N1)C(C(=O)[O-])=CO2	REAL300004721330	1	46	0.0	-65.94	369.04	7.05	-58.89
CCCC[N@H+](C)C[C@H](C)NC(=O)C1=CC=CC(C(=O)[O-])=C1C	REAL300004721331	0	48	0.0	-83.26	362.59	9.42	-73.84
CCCC[N@@H+](C)C[C@H](C)NC(=O)C1=CC=CC(C(=O)[O-])=C1C	REAL300004721331	1	48	0.0	-84.95	362.43	9.40	-75.55
CCCC[N@H+](C)C[C@H](C)NC(=O)C=CC1=CC=C(C(=O)[O-])N=C1	REAL300004721332	0	48	0.0	-81.76	382.74	8.27	-73.49
CCCC[N@@H+](C)C[C@H](C)NC(=O)C=CC1=CC=C(C(=O)[O-])N=C1	REAL300004721332	1	48	0.0	-81.70	382.81	8.31	-73.39
CCCC[N@H+](C)C[C@H](C)NC(=O)[C@@H]1[C@H]2CC[C@H](O2)[C@@H]1C(=O)[O-]	REAL300004721333	0	50	0.0	-69.79	372.42	7.29	-62.50
CCCC[N@@H+](C)C[C@H](C)NC(=O)[C@@H]1[C@H]2CC[C@H](O2)[C@@H]1C(=O)[O-]	REAL300004721333	1	50	0.0	-70.95	371.60	7.44	-63.51
CCCC[N@H+](C)C[C@H](C)NC(=O)C1=CC=CC2=C(C(=O)[O-])C=CC=C12	REAL300004721334	0	51	0.0	-84.84	388.45	10.93	-73.91
CCCC[N@@H+](C)C[C@H](C)NC(=O)C1=CC=CC2=C(C(=O)[O-])C=CC=C12	REAL300004721334	1	51	0.0	-84.95	387.94	10.90	-74.05
CCCC[N@H+](C)C[C@H](C)NC(=O)CC1=CC=C(C(=O)[O-])C=C1C	REAL300004721335	0	51	0.0	-90.90	393.83	10.01	-80.89
CCCC[N@@H+](C)C[C@H](C)NC(=O)CC1=CC=C(C(=O)[O-])C=C1C	REAL300004721335	1	51	0.0	-91.39	393.82	10.02	-81.37
CCCC[N@H+](C)C[C@H](C)NC(=O)CC1=CC(C(=O)[O-])=CS1	REAL300004721336	0	45	0.0	-82.09	368.66	8.68	-73.41
CCCC[N@@H+](C)C[C@H](C)NC(=O)CC1=CC(C(=O)[O-])=CS1	REAL300004721336	1	45	0.0	-83.11	368.73	8.70	-74.41
CCCC[N@H+](C)C[C@H](C)NC(=O)CC1=CC=C(C(=O)[O-])C(F)=C1	REAL300004721337	0	48	0.0	-92.28	381.66	9.55	-82.73
CCCC[N@@H+](C)C[C@H](C)NC(=O)CC1=CC=C(C(=O)[O-])C(F)=C1	REAL300004721337	1	48	0.0	-92.72	381.66	9.59	-83.13
CCCC[N@H+](C)C[C@H](C)NC(=O)C1=C2CCCCC2=C(C(=O)[O-])S1	REAL300004721338	0	52	0.0	-67.17	401.45	10.39	-56.78
CCCC[N@@H+](C)C[C@H](C)NC(=O)C1=C2CCCCC2=C(C(=O)[O-])S1	REAL300004721338	1	52	0.0	-67.38	401.44	10.41	-56.97
CCCC[N@H+](C)C[C@H](C)NC(=O)C12CCC(C(=O)[O-])(CC1)CC2	REAL300004721339	0	55	0.0	-79.51	396.02	9.75	-69.76
CCCC[N@@H+](C)C[C@H](C)NC(=O)C12CCC(C(=O)[O-])(CC1)CC2	REAL300004721339	1	55	0.0	-79.57	396.00	9.79	-69.78
O=C([O-])C1=CC=C(C=CC(=O)N2CCC[C@H]2C[NH+]2CCOCC2)C=C1	REAL300004721348	1	49	0.0	-76.17	379.56	9.17	-67.00
O=C([O-])C1=CC=CC(CC(=O)N2CCC[C@H]2C[NH+]2CCOCC2)=C1	REAL300004721355	1	48	0.0	-79.08	370.12	8.70	-70.38
O=C([O-])C1=CC=C(CC(=O)N2CCC[C@H]2C[NH+]2CCOCC2)C=C1	REAL300004721364	1	48	0.0	-79.54	369.62	8.69	-70.85
O=C([O-])C1=COC(C=CC(=O)N2CCC[C@H]2C[NH+]2CCOCC2)=C1	REAL300004721391	1	46	0.0	-72.31	364.01	7.41	-64.90
O=C([O-])C1=CC=C(C=CC(=O)N2CCC[C@H]2C[NH+]2CCOCC2)O1	REAL300004721393	1	46	0.0	-70.75	365.63	7.80	-62.95
O=C([O-])C1CCC[N@H+](CC(=O)N2CCC[C@H]2CN2CCOCC2)C1	REAL300004721405	0	53	0.0	-44.60	377.98	5.57	-39.03
O=C([O-])C1CCC[N@@H+](CC(=O)N2CCC[C@H]2CN2CCOCC2)C1	REAL300004721405	1	53	0.0	-47.88	385.13	6.03	-41.85
O=C([O-])C1=CC=C(/C=C/C(=O)N2CCC[C@H]2C[NH+]2CCOCC2)C=C1	REAL300004721428	1	49	0.0	-76.21	379.54	9.19	-67.02
O=C([O-])C1=CC=C(C=CC(=O)N2CCC[C@H]2C[NH+]2CCOCC2)C=N1	REAL300004721433	1	48	0.0	-77.91	375.32	7.41	-70.50
CC1=CC(C(=O)[O-])=CC=C1CC(=O)N1CCC[C@H]1C[NH+]1CCOCC1	REAL300004721438	1	51	0.0	-82.11	387.69	9.21	-72.90
O=C([O-])C1=CC=C(CC(=O)N2CCC[C@H]2C[NH+]2CCOCC2)C=C1F	REAL300004721440	1	48	0.0	-82.39	374.65	8.73	-73.66
O=C([O-])C1(C(=O)NC2CC[NH+](CC3=CC(Cl)=CC(Cl)=C3)CC2)CC1	REAL300004721573	1	44	0.0	-64.56	376.36	9.81	-54.75
O=C([O-])C1(C(=O)NC2CC[NH+](CC3=CC(Cl)=CC(Cl)=C3)CC2)CC1	REAL300004721574	1	44	0.0	-64.56	376.36	9.81	-54.75
O=C([O-])[C@@H]1CC[C@H](C(=O)NC2CC[NH+](CC3=CC(Cl)=CC(Cl)=C3)CC2)C1	REAL300004721575	1	50	0.0	-88.54	414.57	10.87	-77.67
O=C([O-])C12CC(C(=O)NC3CC[NH+](CC4=CC(Cl)=CC(Cl)=C4)CC3)(C1)C2	REAL300004721576	1	48	0.0	-83.14	409.54	10.87	-72.27
O=C([O-])C1(C(=O)NC2CC[NH+](CC3=CC(Cl)=CC(Cl)=C3)CC2)CCC1	REAL300004721577	1	47	0.0	-66.00	392.90	10.30	-55.70
CC(C)(C(=O)[O-])C(=O)NC1CC[NH+](CC2=CC(Cl)=CC(Cl)=C2)CC1	REAL300004721578	1	46	0.0	-82.86	385.99	10.52	-72.34
O=C([O-])CCCC(=O)NC1CC[NH+](CC2=CC(Cl)=CC(Cl)=C2)CC1	REAL300004721579	1	46	0.0	-84.83	392.91	9.90	-74.93
CC(CC(=O)[O-])CC(=O)NC1CC[NH+](CC2=CC(Cl)=CC(Cl)=C2)CC1	REAL300004721580	1	49	0.0	-83.83	405.51	10.36	-73.47
O=C([O-])C1(C(=O)NC2CC[NH+](CC3=CC(Cl)=CC(Cl)=C3)CC2)CCCC1	REAL300004721582	1	50	0.0	-68.82	407.69	11.05	-57.77
O=C([O-])COCC(=O)NC1CC[NH+](CC2=CC(Cl)=CC(Cl)=C2)CC1	REAL300004721583	1	44	0.0	-87.11	385.04	9.16	-77.95
O=C([O-])[C@@H]1CC[C@H](C(=O)NC2CC[NH+](CC3=CC(Cl)=CC(Cl)=C3)CC2)C1	REAL300004721584	1	50	0.0	-88.54	414.57	10.87	-77.67
O=C([O-])[C@@H]1CC[C@@H]1C(=O)NC1CC[NH+](CC2=CC(Cl)=CC(Cl)=C2)CC1	REAL300004721585	1	47	0.0	-67.33	394.73	10.27	-57.06
O=C([O-])[C@@H]1CC[C@@H]1C(=O)NC1CC[NH+](CC2=CC(Cl)=CC(Cl)=C2)CC1	REAL300004721586	1	47	0.0	-67.33	394.73	10.27	-57.06
O=C([O-])[C@@H]1C[C@@H]1C(=O)NC1CC[NH+](CC2=CC(Cl)=CC(Cl)=C2)CC1	REAL300004721587	1	44	0.0	-83.12	380.06	9.78	-73.34
CCC(C(=O)[O-])C(=O)NC1CC[NH+](CC2=CC(Cl)=CC(Cl)=C2)CC1	REAL300004721588	1	46	0.0	-68.14	390.90	9.75	-58.39
CC(C)C(C(=O)[O-])C(=O)NC1CC[NH+](CC2=CC(Cl)=CC(Cl)=C2)CC1	REAL300004721589	1	49	0.0	-68.31	406.97	10.31	-58.00
O=C([O-])[C@@H]1C[C@H]1C(=O)NC1CC[NH+](CC2=CC(Cl)=CC(Cl)=C2)CC1	REAL300004721590	1	44	0.0	-80.78	382.16	9.77	-71.01
O=C([O-])[C@H]1C[C@@H](C(=O)NC2CC[NH+](CC3=CC(Cl)=CC(Cl)=C3)CC2)C1	REAL300004721591	1	47	0.0	-86.05	397.59	10.24	-75.81
CC1(C(=O)[O-])CC(C(=O)NC2CC[NH+](CC3=CC(Cl)=CC(Cl)=C3)CC2)C1	REAL300004721592	1	50	0.0	-77.14	415.27	10.71	-66.43
CCCC(C(=O)[O-])C(=O)NC1CC[NH+](CC2=CC(Cl)=CC(Cl)=C2)CC1	REAL300004721594	1	49	0.0	-68.49	412.40	10.53	-57.96
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C[N@H+](CCNC(=O)C1=CC2=C(N1)C(C(=O)[O-])=CS2)CC1=CC=C(F)C=C1	REAL300004726911	0	44	0.0	-74.00	381.24	8.13	-65.87
C[N@@H+](CCNC(=O)C1=CC2=C(N1)C(C(=O)[O-])=CS2)CC1=CC=C(F)C=C1	REAL300004726911	1	44	0.0	-73.98	381.29	8.14	-65.84
C[N@H+](CCNC(=O)C1=CC2=C(C=C(C(=O)[O-])S2)N1)CC1=CC=C(F)C=C1	REAL300004726912	0	44	0.0	-87.59	381.43	8.26	-79.33
C[N@@H+](CCNC(=O)C1=CC2=C(C=C(C(=O)[O-])S2)N1)CC1=CC=C(F)C=C1	REAL300004726912	1	44	0.0	-87.55	381.48	8.27	-79.28
C[N@H+](CCNC(=O)C1=CC2=C(N1)C(C(=O)[O-])=CO2)CC1=CC=C(F)C=C1	REAL300004726913	0	44	0.0	-76.31	372.59	7.27	-69.04
C[N@@H+](CCNC(=O)C1=CC2=C(N1)C(C(=O)[O-])=CO2)CC1=CC=C(F)C=C1	REAL300004726913	1	44	0.0	-76.30	372.65	7.28	-69.02
CC1=C(C(=O)[O-])C=CC=C1C(=O)NCC[N@@H+](C)CC1=CC=C(F)C=C1	REAL300004726914	0	46	0.0	-92.61	366.22	9.67	-82.94
CC1=C(C(=O)[O-])C=CC=C1C(=O)NCC[N@H+](C)CC1=CC=C(F)C=C1	REAL300004726914	1	46	0.0	-92.64	366.27	9.67	-82.97
C[N@H+](CCNC(=O)C=CC1=CC=C(C(=O)[O-])N=C1)CC1=CC=C(F)C=C1	REAL300004726915	0	46	0.0	-90.60	386.36	8.53	-82.07
C[N@@H+](CCNC(=O)C=CC1=CC=C(C(=O)[O-])N=C1)CC1=CC=C(F)C=C1	REAL300004726915	1	46	0.0	-90.54	386.40	8.53	-82.01
C=C1CCC1(C(=O)[O-])C(=O)NCC[N@@H+](C)CC1=CC=C(F)C=C1	REAL300004726916	0	44	0.0	-61.48	356.26	8.60	-52.88
C=C1CCC1(C(=O)[O-])C(=O)NCC[N@H+](C)CC1=CC=C(F)C=C1	REAL300004726916	1	44	0.0	-61.18	356.27	8.59	-52.59
C[N@H+](CCNC(=O)C1=CC(C(=O)[O-])=CS1)CC1=CC=C(F)C=C1	REAL300004726917	0	40	0.0	-89.64	349.29	8.14	-81.50
C[N@@H+](CCNC(=O)C1=CC(C(=O)[O-])=CS1)CC1=CC=C(F)C=C1	REAL300004726917	1	40	0.0	-89.65	349.34	8.14	-81.51
C[N@H+](CCNC(=O)[C@@H]1[C@H]2CC[C@H](O2)[C@@H]1C(=O)[O-])CC1=CC=C(F)C=C1	REAL300004726918	0	48	0.0	-70.92	376.48	7.39	-63.53
C[N@@H+](CCNC(=O)[C@@H]1[C@H]2CC[C@H](O2)[C@@H]1C(=O)[O-])CC1=CC=C(F)C=C1	REAL300004726918	1	48	0.0	-69.92	376.42	7.31	-62.61
C[N@H+](CCNC(=O)C1=CC=CC2=C(C(=O)[O-])C=CC=C12)CC1=CC=C(F)C=C1	REAL300004726919	0	49	0.0	-93.40	392.07	11.19	-82.21
C[N@@H+](CCNC(=O)C1=CC=CC2=C(C(=O)[O-])C=CC=C12)CC1=CC=C(F)C=C1	REAL300004726919	1	49	0.0	-93.42	392.13	11.19	-82.23
CC(C)[C@]1(C(=O)NCC[N@H+](C)CC2=CC=C(F)C=C2)C[C@H]1C(=O)[O-]	REAL300004726920	0	49	0.0	-66.20	386.08	9.33	-56.87
CC(C)[C@]1(C(=O)NCC[N@@H+](C)CC2=CC=C(F)C=C2)C[C@H]1C(=O)[O-]	REAL300004726920	1	49	0.0	-66.75	386.02	9.34	-57.41
CC1=CC(C(=O)[O-])=CC=C1CC(=O)NCC[N@@H+](C)CC1=CC=C(F)C=C1	REAL300004726921	0	49	0.0	-97.63	397.44	10.26	-87.37
CC1=CC(C(=O)[O-])=CC=C1CC(=O)NCC[N@H+](C)CC1=CC=C(F)C=C1	REAL300004726921	1	49	0.0	-97.57	397.46	10.26	-87.31
C[N@H+](CCNC(=O)CC1=CC(C(=O)[O-])=CS1)CC1=CC=C(F)C=C1	REAL300004726922	0	43	0.0	-92.30	372.28	8.93	-83.37
C[N@@H+](CCNC(=O)CC1=CC(C(=O)[O-])=CS1)CC1=CC=C(F)C=C1	REAL300004726922	1	43	0.0	-92.08	372.34	8.93	-83.15
C[N@H+](CCNC(=O)CC1=CC=C(C(=O)[O-])C(F)=C1)CC1=CC=C(F)C=C1	REAL300004726923	0	46	0.0	-99.13	385.29	9.83	-89.30
C[N@@H+](CCNC(=O)CC1=CC=C(C(=O)[O-])C(F)=C1)CC1=CC=C(F)C=C1	REAL300004726923	1	46	0.0	-99.18	385.34	9.83	-89.35
C[N@H+](CCNC(=O)[C@H]1[C@@H](C(=O)[O-])C1(C)C)CC1=CC=C(F)C=C1	REAL300004726924	0	46	0.0	-72.76	362.72	8.65	-64.11
C[N@@H+](CCNC(=O)[C@H]1[C@@H](C(=O)[O-])C1(C)C)CC1=CC=C(F)C=C1	REAL300004726924	1	46	0.0	-73.16	362.68	8.66	-64.50
C[N@H+](CCNC(=O)C1=C2CCCCC2=C(C(=O)[O-])S1)CC1=CC=C(F)C=C1	REAL300004726925	0	50	0.0	-77.45	405.07	10.65	-66.80
C[N@@H+](CCNC(=O)C1=C2CCCCC2=C(C(=O)[O-])S1)CC1=CC=C(F)C=C1	REAL300004726925	1	50	0.0	-77.42	405.12	10.66	-66.76
C[N@H+](CCNC(=O)C12CCC(C(=O)[O-])(CC1)CC2)CC1=CC=C(F)C=C1	REAL300004726926	0	53	0.0	-87.66	399.63	10.03	-77.63
C[N@@H+](CCNC(=O)C12CCC(C(=O)[O-])(CC1)CC2)CC1=CC=C(F)C=C1	REAL300004726926	1	53	0.0	-87.68	399.64	10.02	-77.66
CC1=CC(N2CCCCC2C)=CC=C1NC(=O)C[N@@H+]1CCCC(C(=O)[O-])C1	REAL300004727089	0	58	0.0	-46.92	418.03	9.64	-37.28
CC1=CC(N2CCCCC2C)=CC=C1NC(=O)C[N@H+]1CCCC(C(=O)[O-])C1	REAL300004727089	1	58	0.0	-49.63	419.26	10.15	-39.48
CC(C)[NH+]1CCC(O)(CNC(=O)C2=CC=C(C(=O)[O-])C=C2)CC1	REAL300004727137	0	47	0.0	-73.93	356.61	5.66	-68.27
CC(C)[NH+]1CCC(O)(CNC(=O)C2=CC=CC(OCC(=O)[O-])=C2)CC1	REAL300004727138	0	51	0.0	-82.28	387.70	5.93	-76.35
CC(C)[NH+]1CCC(O)(CNC(=O)C2=CC=CC(C(=O)[O-])=C2)CC1	REAL300004727139	0	47	0.0	-85.42	356.62	5.65	-79.77
CC(C)[NH+]1CCC(O)(CNC(=O)C2=CC=C(C(=O)[O-])S2)CC1	REAL300004727140	0	44	0.0	-65.86	350.91	4.83	-61.03
CC(C)[NH+]1CCC(O)(CNC(=O)C2=CC=CC(C(=O)[O-])=N2)CC1	REAL300004727141	0	46	0.0	-58.47	354.74	3.93	-54.54
CC(C)[NH+]1CCC(O)(CNC(=O)C2=CC=CC=C2SC(C)C(=O)[O-])CC1	REAL300004727142	0	54	0.0	-84.07	409.18	7.41	-76.66
CCOC1=CC(C(=O)NCC2(O)CC[NH+](C(C)C)CC2)=CC=C1OCC(=O)[O-]	REAL300004727143	0	58	0.0	-79.45	438.69	6.61	-72.84
CC(C)[NH+]1CCC(O)(CNC(=O)CCC2=CC=C(C(=O)[O-])C=C2)CC1	REAL300004727144	0	53	0.0	-78.04	402.69	7.15	-70.89
CC(C)[NH+]1CCC(O)(CNC(=O)C2=CC=NC(C(=O)[O-])=C2)CC1	REAL300004727145	0	46	0.0	-87.36	352.71	3.90	-83.46
CC(C)[NH+]1CCC(O)(CNC(=O)C=CC2=CC=C(C(=O)[O-])C=C2)CC1	REAL300004727146	0	51	0.0	-77.91	391.14	6.84	-71.07
CC(C)[NH+]1CCC(O)(CNC(=O)C2=CC(C(=O)[O-])=CC([N+](=O)[O-])=C2)CC1	REAL300004727147	0	49	0.0	-75.31	384.78	6.31	-69.00
CC(C)[NH+]1CCC(O)(CNC(=O)C2=CC(C(=O)[O-])=CC([N+](=O)[O-])=C2)CC1	REAL300004727148	0	49	0.0	-75.31	384.78	6.31	-69.00
CC(C)[NH+]1CCC(O)(CNC(=O)C2=CC(C(=O)[O-])=NN2C2=CC=CC=C2)CC1	REAL300004727149	0	54	0.0	-73.43	414.43	6.77	-66.66
CC(C)[NH+]1CCC(O)(CNC(=O)C2=CC=C(C(=O)[O-])O2)CC1	REAL300004727150	0	44	0.0	-60.20	343.05	4.06	-56.14
CC(C)[NH+]1CCC(O)(CNC(=O)CCC2=CC=CC=C2C(=O)[O-])CC1	REAL300004727151	0	53	0.0	-72.69	390.08	6.71	-65.98
CC1=CC(C(=O)NCC2(O)CC[NH+](C(C)C)CC2)=CC(C)=C1OCC(=O)[O-]	REAL300004727152	0	57	0.0	-76.60	429.40	7.39	-69.21
CC(C)[NH+]1CCC(O)(CNC(=O)CC2=CC=CC(C(=O)[O-])=C2)CC1	REAL300004727153	0	50	0.0	-85.10	381.29	6.33	-78.77
CC(C)[NH+]1CCC(O)(CNC(=O)C2CCCC(C(=O)[O-])C2)CC1	REAL300004727154	0	53	0.0	-83.90	375.69	5.71	-78.19
CC(C)[NH+]1CCC(O)(CNC(=O)C2=CC=C(C(=O)[O-])N=C2)CC1	REAL300004727155	0	46	0.0	-73.16	352.49	3.87	-69.29
CC(C)[NH+]1CCC(O)(CNC(=O)C2=CC=C(C(=O)[O-])C=N2)CC1	REAL300004727156	0	46	0.0	-63.21	354.02	3.93	-59.28
CC(C)[NH+]1CCC(O)(CNC(=O)CC(C)(C)CC(=O)[O-])CC1	REAL300004727157	0	52	0.0	-73.24	365.78	5.09	-68.15
CC(C)[NH+]1CCC(O)(CNC(=O)C2=CC=C(C(=O)[O-])C=C2F)CC1	REAL300004727158	0	47	0.0	-74.59	361.14	5.73	-68.86
CC(C)[NH+]1CCC(O)(CNC(=O)C2=CN=C(C(=O)[O-])C=N2)CC1	REAL300004727159	0	45	0.0	-65.80	349.60	2.06	-63.74
CC(C)[NH+]1CCC(O)(CNC(=O)[C@H]2CC[C@H](C(=O)[O-])CC2)CC1	REAL300004727160	0	53	0.0	-73.21	377.79	5.63	-67.58
CC(C)[NH+]1CCC(O)(CNC(=O)C2CCC(C(=O)[O-])CC2)CC1	REAL300004727161	0	53	0.0	-73.80	382.75	5.90	-67.90
CC(C)[NH+]1CCC(O)(CNC(=O)CC2=CC=C(C(=O)[O-])C=C2)CC1	REAL300004727162	0	50	0.0	-86.10	377.64	6.17	-79.93
CC(C)[NH+]1CCC(O)(CNC(=O)CN2C=C(C(=O)[O-])N=N2)CC1	REAL300004727163	0	46	0.0	-87.40	358.43	2.31	-85.09
CC1=NC(C(=O)NCC2(O)CC[NH+](C(C)C)CC2)=CC=C1C(=O)[O-]	REAL300004727164	0	49	0.0	-63.51	370.29	4.44	-59.07
CC(C)[NH+]1CCC(O)(CNC(=O)C2=CC(Br)=CC(C(=O)[O-])=C2)CC1	REAL300004727165	0	47	0.0	-77.49	377.90	6.26	-71.23
CC(C)[NH+]1CCC(O)(CNC(=O)C2=CC=C(C(=O)[O-])C=C2)CC1	REAL300004727166	0	47	0.0	-73.93	356.61	5.66	-68.27
CC(C)[NH+]1CCC(O)(CNC(=O)[C@H]2CC[C@@H](C(=O)[O-])C2)CC1	REAL300004727167	0	50	0.0	-79.02	364.30	5.21	-73.81
CC(C)[NH+]1CCC(O)(CNC(=O)C2=CC=CC(CC(=O)[O-])=C2)CC1	REAL300004727168	0	50	0.0	-79.32	378.81	6.42	-72.90
CC(C)[NH+]1CCC(O)(CNC(=O)C2=CC=CC=C2C2=CC=CC=C2C(=O)[O-])CC1	REAL300004727169	0	57	0.0	-77.46	422.67	9.03	-68.43
CC(C)[NH+]1CCC(O)(CNC(=O)C2=C(CC(=O)[O-])OC=C2)CC1	REAL300004727170	0	47	0.0	-78.92	359.07	4.57	-74.35
CC1=COC(CC(=O)[O-])=C1C(=O)NCC1(O)CC[NH+](C(C)C)CC1	REAL300004727171	0	50	0.0	-73.52	385.91	5.20	-68.32
CC(C)[NH+]1CCC(O)(CNC(=O)C2=CC(C(=O)[O-])=CC=N2)CC1	REAL300004727172	0	46	0.0	-72.46	354.22	3.94	-68.52
CC(C)[NH+]1CCC(O)(CNC(=O)C23CC(C(=O)[O-])(C2)C3)CC1	REAL300004727173	0	48	0.0	-72.20	356.38	5.06	-67.14
CC(C)[NH+]1CCC(O)(CNC(=O)CC2CCC(C(=O)[O-])CC2)CC1	REAL300004727174	0	56	0.0	-80.42	401.42	6.59	-73.83
CC(C)[NH+]1CCC(O)(CNC(=O)C23CCC(C(=O)[O-])(CC2)C3)CC1	REAL300004727175	0	54	0.0	-82.66	390.43	6.03	-76.63
CC(C)[NH+]1CCC(O)(CNC(=O)C23CCC(C(=O)[O-])(CC2)CC3)CC1	REAL300004727176	0	57	0.0	-75.76	400.18	6.56	-69.20
CC(C)[NH+]1CCC(O)(CNC(=O)CC(C)(C)CC(=O)[O-])CC1	REAL300004727177	0	52	0.0	-73.24	365.78	5.09	-68.15
CC(C)[NH+]1CCC(O)(CNC(=O)CC(C)CC(=O)[O-])CC1	REAL300004727178	0	49	0.0	-75.73	356.03	4.71	-71.02
CC(C)[NH+]1CCC(O)(CNC(=O)C2=CC=NC3=C(C(=O)[O-])C=NN32)CC1	REAL300004727179	0	49	0.0	-72.89	378.48	4.96	-67.93
CC(C)[NH+]1CCC(O)(CNC(=O)C2=C(CC(=O)[O-])C3=CC=CC=C3N2)CC1	REAL300004727180	0	54	0.0	-81.93	408.75	6.37	-75.56
CC(C)[NH+]1CCC(O)(CNC(=O)C2=NOC(C(=O)[O-])=C2)CC1	REAL300004727181	0	43	0.0	-61.85	337.49	3.22	-58.63
CC(C)[NH+]1CCC(O)(CNC(=O)C2(C(=O)[O-])CCCC2)CC1	REAL300004727182	0	50	0.0	-55.52	357.18	5.09	-50.43
CC(C)[NH+]1CCC(O)(CNC(=O)CC2CCCC3=CC=C(C(=O)[O-])C=C32)CC1	REAL300004727183	0	60	0.0	-73.08	435.53	8.56	-64.52
CC1=C(C(=O)NCC2(O)CC[NH+](C(C)C)CC2)C=C(C(=O)[O-])O1	REAL300004727184	0	47	0.0	-65.23	359.75	4.81	-60.42
CC1=C(C(=O)[O-])OC(C(=O)NCC2(O)CC[NH+](C(C)C)CC2)=C1	REAL300004727185	0	47	0.0	-60.38	360.97	4.64	-55.74
CC(C)[NH+]1CCC(O)(CNC(=O)CN2C=C(C(=O)[O-])C=N2)CC1	REAL300004727186	0	47	0.0	-83.51	363.37	3.80	-79.71
CC(C)[NH+]1CCC(O)(CNC(=O)C2=CC=C(C=CC(=O)[O-])O2)CC1	REAL300004727187	0	48	0.0	-63.80	376.17	5.25	-58.55
CC(C)[NH+]1CCC(O)(CNC(=O)C2(C(=O)[O-])CC3(CCC3)C2)CC1	REAL300004727188	0	54	0.0	-56.09	387.50	6.43	-49.66
CC(C)[NH+]1CCC(O)(CNC(=O)C2=CC=C(OCC(=O)[O-])C=C2)CC1	REAL300004727189	0	51	0.0	-74.15	387.62	5.95	-68.20
CC(C)[NH+]1CCC(O)(CNC(=O)C2CC(C(=O)[O-])=NN2C2=CC=CC=C2)CC1	REAL300004727190	0	56	0.0	-83.89	424.72	6.27	-77.62
CC(C)[NH+]1CCC(O)(CNC(=O)CCSCC(=O)[O-])CC1	REAL300004727191	0	47	0.0	-71.29	366.45	4.85	-66.44
CC(C)[NH+]1CCC(O)(CNC(=O)C2=CC=C(C(=O)[O-])C=N2)CC1	REAL300004727192	0	46	0.0	-63.21	354.02	3.93	-59.28
CC(C)[NH+]1CCC(O)(CNC(=O)C2=CC(C(=O)[O-])=NN2C)CC1	REAL300004727193	0	47	0.0	-70.24	359.06	3.31	-66.93
CC(C)[NH+]1CCC(O)(CNC(=O)[C@H]2C[C@@H](C)[C@H](C(=O)[O-])O2)CC1	REAL300004727194	0	51	0.0	-81.31	378.96	5.17	-76.14
CC(C)[NH+]1CCC(O)(CNC(=O)C(C)(C)CCC(=O)[O-])CC1	REAL300004727195	0	52	0.0	-79.44	374.58	5.21	-74.23
CC(C)[NH+]1CCC(O)(CNC(=O)C2=CC=C(CC(=O)[O-])C=C2)CC1	REAL300004727196	0	50	0.0	-72.00	378.80	6.43	-65.57
CC(C)[NH+]1CCC(O)(CNC(=O)C2=CC=C(C=CC(=O)[O-])C=C2)CC1	REAL300004727197	0	51	0.0	-78.78	388.70	6.95	-71.83
CC(C)[NH+]1CCC(O)(CNC(=O)C=CC2=CC(C(=O)[O-])=CO2)CC1	REAL300004727198	0	48	0.0	-75.11	372.04	4.94	-70.17
CC(C)[NH+]1CCC(O)(CNC(=O)C2=CC=CC=C2CCC(=O)[O-])CC1	REAL300004727199	0	53	0.0	-82.69	391.31	7.15	-75.54
CC(C)[NH+]1CCC(O)(CNC(=O)COCC2=C(C(=O)[O-])N=CO2)CC1	REAL300004727200	0	50	0.0	-85.31	389.39	1.39	-83.92
CC(C)[NH+]1CCC(O)(CNC(=O)C=CC2=CC=C(C(=O)[O-])O2)CC1	REAL300004727201	0	48	0.0	-69.87	373.58	5.29	-64.58
CC(C)[NH+]1CCC(O)(CNC(=O)[C@H]2CC[C@@H](C(=O)[O-])C2)CC1	REAL300004727202	0	50	0.0	-79.02	364.30	5.21	-73.81
CC1=CC=C(C(=O)NCC2(O)CC[NH+](C(C)C)CC2)C=C1C(=O)[O-]	REAL300004727203	0	50	0.0	-84.87	372.59	6.19	-78.68
CC(C)[NH+]1CCC(O)(CNC(=O)C2=CN=CC(C(=O)[O-])=C2)CC1	REAL300004727204	0	46	0.0	-76.54	351.78	3.87	-72.67
CC1=NC=C(C(=O)[O-])C=C1C(=O)NCC1(O)CC[NH+](C(C)C)CC1	REAL300004727205	0	49	0.0	-58.94	368.05	4.59	-54.35
CC(C)[NH+]1CCC(O)(CNC(=O)CN2C=CC(C(=O)[O-])=N2)CC1	REAL300004727206	0	47	0.0	-93.43	362.69	3.83	-89.60
CC(C)[NH+]1CCC(O)(CNC(=O)CCCN2C=CC(C(=O)[O-])=N2)CC1	REAL300004727207	0	53	0.0	-95.33	402.65	5.03	-90.30
CC(C)[NH+]1CCC(O)(CNC(=O)[C@H]2CC[C@@H](CCC(=O)[O-])O2)CC1	REAL300004727208	0	54	0.0	-83.61	396.53	5.35	-78.26
CC(C)[NH+]1CCC(O)(CNC(=O)CC[C@@H]2C[C@H](C(=O)[O-])CO2)CC1	REAL300004727209	0	54	0.0	-74.23	399.41	4.46	-69.77
CC1=C(C(=O)NCC2(O)CC[NH+](C(C)C)CC2)OC(C(=O)[O-])=C1	REAL300004727210	0	47	0.0	-60.63	360.83	4.80	-55.83
CC(C)[NH+]1CCC(O)(CNC(=O)[C@@H]2C3C=CC(CC3)[C@@H]2C(=O)[O-])CC1	REAL300004727211	0	55	0.0	-46.48	374.74	6.73	-39.75
CC(C)C(C(=O)[O-])C(=O)NCC1(O)CC[NH+](C(C)C)CC1	REAL300004727212	0	49	0.0	-55.97	352.06	4.76	-51.21
CC(C)[NH+]1CCC(O)(CNC(=O)[C@H]2CCCC[C@H]2C(=O)[O-])CC1	REAL300004727213	0	53	0.0	-81.09	368.98	5.95	-75.14
CC(C)[NH+]1CCC(O)(CNC(=O)CN2CCCC(C(=O)[O-])C2)CC1	REAL300004727214	1	55	0.0	-71.52	396.50	3.73	-67.79
CC(C)[NH+]1CCC(O)(CNC(=O)C2(C(=O)[O-])CC2C2=CC=CC=C2)CC1	REAL300004727215	0	54	0.0	-57.19	394.97	7.51	-49.68
CC(C)[NH+]1CCC(O)(CNC(=O)C2=C(CC(=O)[O-])C3=CC=CC=C3N2)CC1	REAL300004727216	0	54	0.0	-81.93	408.75	6.37	-75.56
CC(C)[NH+]1CCC(O)(CNC(=O)CN2C=C(C(=O)[O-])C3=CC=CC=C32)CC1	REAL300004727217	0	54	0.0	-93.15	414.63	7.78	-85.37
CC(C)[NH+]1CCC(O)(CNC(=O)C2CC3(CC3C(=O)[O-])C2)CC1	REAL300004727218	0	51	0.0	-65.64	379.01	6.01	-59.63
CC(C)[NH+]1CCC(O)(CNC(=O)[C@H]2C[C@]2(C(=O)[O-])C(C)C)CC1	REAL300004727219	0	53	0.0	-83.01	382.48	6.61	-76.40
CC1=CC=C(C(=O)[O-])C=C1C(=O)NCC1(O)CC[NH+](C(C)C)CC1	REAL300004727220	0	50	0.0	-60.06	372.63	6.33	-53.73
CC(C)[NH+]1CCC(O)(CNC(=O)C2CC(C)(C(=O)[O-])C2)CC1	REAL300004727221	0	50	0.0	-64.52	365.74	5.06	-59.46
CC(C)[NH+]1CCC(O)(CNC(=O)C2=C(C(=O)[O-])SC=C2)CC1	REAL300004727222	0	44	0.0	-83.25	345.08	5.58	-77.67
CC(C)[NH+]1CCC(O)(CNC(=O)C2=CC(C(=O)[O-])=NN2)CC1	REAL300004727223	0	44	0.0	-78.11	340.48	2.08	-76.03
CC1=C(C(=O)[O-])C=NC=C1C(=O)NCC1(O)CC[NH+](C(C)C)CC1	REAL300004727224	0	49	0.0	-74.00	362.29	4.42	-69.58
CCCC(C(=O)[O-])C(=O)NCC1(O)CC[NH+](C(C)C)CC1	REAL300004727225	0	49	0.0	-59.21	362.91	4.88	-54.33
CC1=CC(C(=O)[O-])=CC=C1C(=O)NCC1(O)CC[NH+](C(C)C)CC1	REAL300004727226	0	50	0.0	-73.89	372.63	6.40	-67.49
CC(C)[NH+]1CCC(O)(CNC(=O)C2=CC=C(C(=O)[O-])C=C2Cl)CC1	REAL300004727227	0	47	0.0	-72.91	369.10	6.16	-66.75
CC(C)[NH+]1CCC(O)(CNC(=O)C2CC3(CC(C(=O)[O-])C3)C2)CC1	REAL300004727228	0	54	0.0	-76.53	397.54	6.51	-70.02
COC1=CC(C(=O)[O-])=NC(C(=O)NCC2(O)CC[NH+](C(C)C)CC2)=C1	REAL300004727229	0	50	0.0	-56.88	384.47	3.25	-53.63
CC(C)[NH+]1CCC(O)(CNC(=O)C2=CC=C(C(=O)[O-])N2C)CC1	REAL300004727230	0	48	0.0	-74.04	359.19	4.87	-69.17
CC(C)[NH+]1CCC(O)(CNC(=O)C2(C(=O)[O-])CC=CC2)CC1	REAL300004727231	0	48	0.0	-59.33	353.06	5.26	-54.07
CC(C)[NH+]1CCC(O)(CNC(=O)C2=CC=C(CCC(=O)[O-])C=C2)CC1	REAL300004727232	0	53	0.0	-73.77	400.20	7.24	-66.53
CC1=NNC(C(=O)NCC2(O)CC[NH+](C(C)C)CC2)=C1C(=O)[O-]	REAL300004727233	0	47	0.0	-77.82	352.18	3.47	-74.35
CC(C)[NH+]1CCC(O)(CNC(=O)CC2(CC(=O)[O-])CC2)CC1	REAL300004727234	0	50	0.0	-67.79	369.21	5.38	-62.41
CC(C)[NH+]1CCC(O)(CNC(=O)C2CC3(C2)C(C(=O)[O-])C3(F)F)CC1	REAL300004727235	0	51	0.0	-72.44	390.69	6.15	-66.29
CC(C)[NH+]1CCC(O)(CNC(=O)C2=CSC(C(=O)[O-])=N2)CC1	REAL300004727236	0	43	0.0	-56.78	346.29	2.80	-53.98
CC1=C(C(=O)NCC2(O)CC[NH+](C(C)C)CC2)C=C(C(=O)[O-])S1	REAL300004727237	0	47	0.0	-61.67	367.05	5.51	-56.16
CC(C)[NH+]1CCC(O)(CNC(=O)C2=CC3=C(SC(C(=O)[O-])=C3)S2)CC1	REAL300004727238	0	47	0.0	-75.04	386.43	6.23	-68.81
COC1=CC(C(=O)[O-])=C(Cl)C(C(=O)NCC2(O)CC[NH+](C(C)C)CC2)=C1	REAL300004727239	0	51	0.0	-77.81	394.33	5.33	-72.48
CC1=C(C(=O)[O-])C=CC(F)=C1C(=O)NCC1(O)CC[NH+](C(C)C)CC1	REAL300004727240	0	50	0.0	-65.37	384.67	6.06	-59.31
CC(C)[NH+]1CCC(O)(CNC(=O)C2=CC3=C(C(=O)[O-])C=CC=C3S2)CC1	REAL300004727241	0	50	0.0	-83.96	391.79	6.93	-77.03
CC(C)[NH+]1CCC(O)(CNC(=O)CCC2=CC=CN=C2C(=O)[O-])CC1	REAL300004727242	0	52	0.0	-73.03	390.22	5.12	-67.91
CC(C)[NH+]1CCC(O)(CNC(=O)C23CC(C(=O)[O-])(C2)CO3)CC1	REAL300004727243	0	49	0.0	-67.11	366.45	3.32	-63.79
CC(C)[NH+]1CCC(O)(CNC(=O)/C=C/C2=CC=C(C(=O)[O-])C=C2)CC1	REAL300004727244	0	51	0.0	-77.94	391.14	6.84	-71.10
CC(C)[NH+]1CCC(O)(CNC(=O)C2(C(=O)[O-])CC3(CCC3)C2)CC1	REAL300004727245	0	54	0.0	-56.09	387.50	6.43	-49.66
CC(C)[NH+]1CCC(O)(CNC(=O)C2=C(C(=O)[O-])C=NN2C)CC1	REAL300004727246	0	47	0.0	-67.49	362.60	3.08	-64.41
CC(C)[NH+]1CCC(O)(CNC(=O)C2=CC3=C(N2)C(C(=O)[O-])=CS3)CC1	REAL300004727247	0	48	0.0	-62.84	381.76	4.73	-58.11
CC(C)[NH+]1CCC(O)(CNC(=O)C2=CC3=C(C=C(C(=O)[O-])S3)N2)CC1	REAL300004727248	0	48	0.0	-74.79	381.98	4.81	-69.98
CC(C)[NH+]1CCC(O)(CNC(=O)C2=CC3=C(N2)C(C(=O)[O-])=CO3)CC1	REAL300004727249	0	48	0.0	-64.58	373.14	3.80	-60.78
CC1=C(C(=O)[O-])C=CC=C1C(=O)NCC1(O)CC[NH+](C(C)C)CC1	REAL300004727250	0	50	0.0	-81.87	366.77	6.21	-75.66
CC(C)[NH+]1CCC(O)(CNC(=O)C=CC2=CC=C(C(=O)[O-])N=C2)CC1	REAL300004727251	0	50	0.0	-79.01	386.91	5.07	-73.94
C=C1CCC1(C(=O)[O-])C(=O)NCC1(O)CC[NH+](C(C)C)CC1	REAL300004727252	0	48	0.0	-53.76	356.98	5.12	-48.64
CC(C)[NH+]1CCC(O)(CNC(=O)C2=CC(C(=O)[O-])=CS2)CC1	REAL300004727253	0	44	0.0	-79.34	349.84	4.66	-74.68
CC(C)[NH+]1CCC(O)(CNC(=O)[C@@H]2[C@H]3CC[C@H](O3)[C@@H]2C(=O)[O-])CC1	REAL300004727254	0	52	0.0	-65.56	376.89	3.90	-61.66
CC(C)[NH+]1CCC(O)(CNC(=O)C2=CC=CC3=C(C(=O)[O-])C=CC=C23)CC1	REAL300004727255	0	53	0.0	-80.77	392.62	7.72	-73.05
CC(C)[NH+]1CCC(O)(CNC(=O)[C@@]2(C(C)C)C[C@H]2C(=O)[O-])CC1	REAL300004727256	0	53	0.0	-67.86	381.97	5.86	-62.00
CC1=CC(C(=O)[O-])=CC=C1CC(=O)NCC1(O)CC[NH+](C(C)C)CC1	REAL300004727257	0	53	0.0	-87.65	394.35	6.63	-81.02
CC(C)[NH+]1CCC(O)(CNC(=O)CC2=CC(C(=O)[O-])=CS2)CC1	REAL300004727258	0	47	0.0	-81.87	369.19	5.31	-76.56
CC(C)[NH+]1CCC(O)(CNC(=O)CC2=CC=C(C(=O)[O-])C(F)=C2)CC1	REAL300004727259	0	50	0.0	-88.62	385.83	6.36	-82.26
CC(C)[NH+]1CCC(O)(CNC(=O)[C@H]2[C@@H](C(=O)[O-])C2(C)C)CC1	REAL300004727260	0	50	0.0	-66.68	359.62	4.96	-61.72
CC(C)[NH+]1CCC(O)(CNC(=O)C2=C3CCCCC3=C(C(=O)[O-])S2)CC1	REAL300004727261	0	54	0.0	-66.15	405.62	7.19	-58.96
CC(C)[NH+]1CCC(O)(CNC(=O)C23CCC(C(=O)[O-])(CC2)CC3)CC1	REAL300004727262	0	57	0.0	-75.76	400.18	6.56	-69.20
CC(C)(C)C(NC(=O)C[N@@H+]1CCCC(C(=O)[O-])C1)C1=NC(C2=NNC=N2)=NO1	REAL300004727322	1	53	0.0	-58.07	403.63	5.25	-52.82
CC(C)(C)C(NC(=O)C[N@H+]1CCCC(C(=O)[O-])C1)C1=NC(C2=NNC=N2)=NO1	REAL300004727322	1	53	0.0	-55.72	404.40	5.69	-50.03
O=C([O-])C1CCC[N@@H+](CC(=O)NCC(CO)C2=CC=C(F)C=C2)C1	REAL300004727425	0	47	0.0	-52.26	364.82	5.50	-46.76
O=C([O-])C1CCC[N@H+](CC(=O)NCC(CO)C2=CC=C(F)C=C2)C1	REAL300004727425	1	47	0.0	-49.61	368.82	6.11	-43.50
COC1=CC=C(C(CO)CNC(=O)C[N@@H+]2CCCC(C(=O)[O-])C2)C=C1	REAL300004727545	0	51	0.0	-53.23	393.46	4.73	-48.50
COC1=CC=C(C(CO)CNC(=O)C[N@H+]2CCCC(C(=O)[O-])C2)C=C1	REAL300004727545	1	51	0.0	-49.42	391.89	5.35	-44.07
C[NH+](C)CCOCCNC(=O)C1=CC=CC(OCC(=O)[O-])=C1	REAL300004727596	0	44	0.0	-80.15	358.47	5.99	-74.16
C[NH+](C)CCOCCNC(=O)C1=CC=CC=C1SCC1=C(C(=O)[O-])C=CO1	REAL300004727597	0	51	0.0	-83.04	423.67	8.75	-74.29
CC(SC1=CC=CC=C1C(=O)NCCOCC[NH+](C)C)C(=O)[O-]	REAL300004727598	0	47	0.0	-81.06	380.14	7.47	-73.59
CCOC1=CC(C(=O)NCCOCC[NH+](C)C)=CC=C1OCC(=O)[O-]	REAL300004727599	0	51	0.0	-77.26	409.46	6.66	-70.60
C[NH+](C)CCOCCNC(=O)CCC1=CC=C(C(=O)[O-])C=C1	REAL300004727600	0	46	0.0	-76.59	373.45	7.20	-69.39
C[NH+](C)CCOCCNC(=O)C=CC1=CC=C(C(=O)[O-])C=C1	REAL300004727601	0	44	0.0	-76.21	361.91	6.90	-69.31
C[NH+](C)CCOCCNC(=O)CNS(=O)(=O)C1=CC=C(C(=O)[O-])C=C1	REAL300004727602	0	48	0.0	-76.20	406.11	2.09	-74.11
C[NH+](C)CCOCCNC(=O)C1=CC(C(=O)[O-])=CC([N+](=O)[O-])=C1	REAL300004727603	0	42	0.0	-72.65	355.55	6.37	-66.28
C[NH+](C)CCOCCNC(=O)C1=CC(C(=O)[O-])=CC([N+](=O)[O-])=C1	REAL300004727604	0	42	0.0	-72.65	355.55	6.37	-66.28
CC1=C(C(=O)[O-])C=NN1C1=CC=C(C(=O)NCCOCC[NH+](C)C)C=C1	REAL300004727605	0	50	0.0	-77.61	402.38	7.29	-70.32
C[NH+](C)CCOCCNC(=O)C1=CC(C(=O)[O-])=NN1C1=CC=CC=C1	REAL300004727606	0	47	0.0	-85.63	383.62	7.31	-78.32
C[NH+](C)CCOCCNC(=O)CCC1=CC=CC=C1C(=O)[O-]	REAL300004727607	0	46	0.0	-66.80	364.91	6.93	-59.87
CC1=CC(C(=O)NCCOCC[NH+](C)C)=CC(C)=C1OCC(=O)[O-]	REAL300004727608	0	50	0.0	-74.23	402.48	7.55	-66.68
C[NH+](C)CCOCCNC(=O)C1=CC(Br)=CC(C(=O)[O-])=C1	REAL300004727609	0	40	0.0	-75.13	348.67	6.33	-68.80
C[NH+](C)CCOCCNC(=O)C1=CC=CC=C1C1=CC=CC=C1C(=O)[O-]	REAL300004727610	0	50	0.0	-70.43	393.55	9.05	-61.38
C[NH+](C)CCOCCNC(=O)CC1CCC(C(=O)[O-])CC1	REAL300004727611	0	49	0.0	-68.03	364.91	6.44	-61.59
C[NH+](C)CCOCCNC(=O)C12CCC(C(=O)[O-])(CC1)CC2	REAL300004727612	0	50	0.0	-73.30	370.95	6.62	-66.68
C[NH+](C)CCOCCNC(=O)C1=CC=NC2=C(C(=O)[O-])C=NN21	REAL300004727613	0	42	0.0	-72.52	349.24	5.03	-67.49
C[NH+](C)CCOCCNC(=O)C1=C(CC(=O)[O-])C2=CC=CC=C2N1	REAL300004727614	0	47	0.0	-82.91	379.53	6.43	-76.48
C[NH+](C)CCOCCNC(=O)CC1CCCC2=CC=C(C(=O)[O-])C=C21	REAL300004727615	0	53	0.0	-73.13	406.23	8.62	-64.51
C[NH+](C)CCOCCNC(=O)C1=CC=C(OCC(=O)[O-])C=C1	REAL300004727616	0	44	0.0	-72.13	358.39	5.99	-66.14
C[NH+](C)CCOCCNC(=O)C1CC(C(=O)[O-])=NN1C1=CC=CC=C1	REAL300004727617	0	49	0.0	-77.55	395.72	6.28	-71.27
C[NH+](C)CCOCCNC(=O)C1=CC=C(C=CC(=O)[O-])C=C1	REAL300004727618	0	44	0.0	-76.44	359.46	7.01	-69.43
C[NH+](C)CCOCCNC(=O)C1=CC=CC=C1CCC(=O)[O-]	REAL300004727619	0	46	0.0	-80.60	362.59	7.27	-73.33
C[NH+](C)CCOCCNC(=O)COCC1=C(C(=O)[O-])N=CO1	REAL300004727620	0	43	0.0	-80.70	360.15	1.45	-79.25
C[NH+](C)CCOCCNC(=O)CCCN1C=CC(C(=O)[O-])=N1	REAL300004727621	0	46	0.0	-94.10	377.07	5.24	-88.86
C[NH+](C)CCOCCNC(=O)[C@H]1CC[C@@H](CCC(=O)[O-])O1	REAL300004727622	0	47	0.0	-81.26	371.21	5.66	-75.60
C[NH+](C)CCOCCNC(=O)CC[C@@H]1C[C@H](C(=O)[O-])CO1	REAL300004727623	0	47	0.0	-74.44	370.13	4.53	-69.91
C[NH+](C)CCOCCNC(=O)[C@@H]1C2C=CC(CC2)[C@@H]1C(=O)[O-]	REAL300004727624	0	48	0.0	-68.35	358.34	6.96	-61.39
C[NH+](C)CCOCCNC(=O)CN1CCCC(C(=O)[O-])C1	REAL300004727625	1	48	0.0	-69.78	366.57	3.75	-66.03
C[NH+](C)CCOCCNC(=O)C1(C(=O)[O-])CC1C1=CC=CC=C1	REAL300004727626	0	47	0.0	-56.95	367.33	7.75	-49.20
C[NH+](C)CCOCCNC(=O)C1=C(CC(=O)[O-])C2=CC=CC=C2N1	REAL300004727627	0	47	0.0	-82.91	379.53	6.43	-76.48
C[NH+](C)CCOCCNC(=O)CN1C=C(C(=O)[O-])C2=CC=CC=C21	REAL300004727628	0	47	0.0	-94.29	385.41	7.84	-86.45
C[NH+](C)CCOCCNC(=O)C1=CC=C(C(=O)[O-])C=C1Cl	REAL300004727629	0	40	0.0	-70.59	339.87	6.22	-64.37
COC1=CC(C(=O)[O-])=NC(C(=O)NCCOCC[NH+](C)C)=C1	REAL300004727630	0	43	0.0	-57.68	355.24	3.31	-54.37
C[NH+](C)CCOCCNC(=O)C1=CC=C(CCC(=O)[O-])C=C1	REAL300004727631	0	46	0.0	-71.92	370.97	7.29	-64.63
C[NH+](C)CCOCCNC(=O)C1CC2(C1)C(C(=O)[O-])C2(F)F	REAL300004727632	0	44	0.0	-72.69	361.46	6.21	-66.48
CC1=C(C(=O)NCCOCC[NH+](C)C)C=C(C(=O)[O-])S1	REAL300004727633	0	40	0.0	-61.32	336.64	5.56	-55.76
C[NH+](C)CCOCCNC(=O)C1=CC2=C(SC(C(=O)[O-])=C2)S1	REAL300004727634	0	40	0.0	-73.38	357.20	6.28	-67.10
COC1=CC(C(=O)[O-])=C(Cl)C(C(=O)NCCOCC[NH+](C)C)=C1	REAL300004727635	0	44	0.0	-75.64	365.09	5.40	-70.24
CC1=C(C(=O)[O-])C=CC(F)=C1C(=O)NCCOCC[NH+](C)C	REAL300004727636	0	43	0.0	-65.50	351.22	6.02	-59.48
C[NH+](C)CCOCCNC(=O)C1=CC2=C(C(=O)[O-])C=CC=C2S1	REAL300004727637	0	43	0.0	-82.65	362.56	6.98	-75.67
C[NH+](C)CCOCCNC(=O)CCC1=CC=CN=C1C(=O)[O-]	REAL300004727638	0	45	0.0	-69.15	360.20	5.18	-63.97
C[NH+](C)CCOCCNC(=O)/C=C/C1=CC=C(C(=O)[O-])C=C1	REAL300004727639	0	44	0.0	-76.22	361.91	6.90	-69.32
C[NH+](C)CCOCCNC(=O)C1=CC2=C(N1)C(C(=O)[O-])=CS2	REAL300004727640	0	41	0.0	-62.11	352.55	4.73	-57.38
C[NH+](C)CCOCCNC(=O)C1=CC2=C(C=C(C(=O)[O-])S2)N1	REAL300004727641	0	41	0.0	-72.75	352.74	4.85	-67.90
C[NH+](C)CCOCCNC(=O)C1=CC2=C(N1)C(C(=O)[O-])=CO2	REAL300004727642	0	41	0.0	-63.53	343.90	3.87	-59.66
C[NH+](C)CCOCCNC(=O)C=CC1=CC=C(C(=O)[O-])N=C1	REAL300004727643	0	43	0.0	-77.37	357.68	5.12	-72.25
C[NH+](C)CCOCCNC(=O)[C@@H]1[C@H]2CC[C@H](O2)[C@@H]1C(=O)[O-]	REAL300004727644	0	45	0.0	-74.84	347.66	4.04	-70.80
C[NH+](C)CCOCCNC(=O)C1=CC=CC2=C(C(=O)[O-])C=CC=C12	REAL300004727645	0	46	0.0	-78.66	363.23	7.78	-70.88
CC1=CC(C(=O)[O-])=CC=C1CC(=O)NCCOCC[NH+](C)C	REAL300004727646	0	46	0.0	-85.98	369.17	6.90	-79.08
C[NH+](C)CCOCCNC(=O)CC1=CC(C(=O)[O-])=CS1	REAL300004727647	0	40	0.0	-79.38	343.60	5.53	-73.85
C[NH+](C)CCOCCNC(=O)CC1=CC=C(C(=O)[O-])C(F)=C1	REAL300004727648	0	43	0.0	-86.46	356.59	6.42	-80.04
C[NH+](C)CCOCCNC(=O)C1=C2CCCCC2=C(C(=O)[O-])S1	REAL300004727649	0	47	0.0	-65.21	376.39	7.26	-57.95
C[NH+](C)CCOCCNC(=O)C12CCC(C(=O)[O-])(CC1)CC2	REAL300004727650	0	50	0.0	-73.30	370.95	6.62	-66.68
O=C([O-])C1CCC[N@@H+](CC(=O)N2CCC(C(O)C(F)(F)F)CC2)C1	REAL300004727728	0	47	0.0	-50.54	349.41	6.06	-44.48
O=C([O-])C1CCC[N@H+](CC(=O)N2CCC(C(O)C(F)(F)F)CC2)C1	REAL300004727728	1	47	0.0	-50.19	356.11	6.06	-44.13
O=C([O-])C1=CC=C(C(=O)NC2CC([NH+]3CCOCC3)C2)C=C1	REAL300004727780	1	42	0.0	-77.81	333.75	6.31	-71.50
O=C([O-])COC1=CC=CC(C(=O)NC2CC([NH+]3CCOCC3)C2)=C1	REAL300004727781	1	46	0.0	-85.00	364.83	6.58	-78.42
O=C([O-])C1=CC=CC(C(=O)NC2CC([NH+]3CCOCC3)C2)=C1	REAL300004727782	1	42	0.0	-88.25	333.76	6.30	-81.95
O=C([O-])C1=CC=C(C(=O)NC2CC([NH+]3CCOCC3)C2)S1	REAL300004727783	1	39	0.0	-69.92	328.15	5.42	-64.50
O=C([O-])C1=CC=CC(C(=O)NC2CC([NH+]3CCOCC3)C2)=N1	REAL300004727784	1	41	0.0	-62.82	332.06	4.52	-58.30
CC(SC1=CC=CC=C1C(=O)NC1CC([NH+]2CCOCC2)C1)C(=O)[O-]	REAL300004727785	1	49	0.0	-85.57	387.12	8.08	-77.49
CCOC1=CC(C(=O)NC2CC([NH+]3CCOCC3)C2)=CC=C1OCC(=O)[O-]	REAL300004727786	1	53	0.0	-83.10	415.82	7.26	-75.84
O=C([O-])C1=CC=C(CCC(=O)NC2CC([NH+]3CCOCC3)C2)C=C1	REAL300004727787	1	48	0.0	-81.32	379.83	7.78	-73.54
O=C([O-])C1=CC(C(=O)NC2CC([NH+]3CCOCC3)C2)=CC=N1	REAL300004727788	1	41	0.0	-90.54	329.84	4.54	-86.00
O=C(C=CC1=CC=C(C(=O)[O-])C=C1)NC1CC([NH+]2CCOCC2)C1	REAL300004727789	1	46	0.0	-81.44	368.27	7.48	-73.96
O=C([O-])C1=CC=C(S(=O)(=O)NCC(=O)NC2CC([NH+]3CCOCC3)C2)C=C1	REAL300004727790	1	50	0.0	-80.21	412.49	2.68	-77.53
O=C([O-])C1=CC(C(=O)NC2CC([NH+]3CCOCC3)C2)=CC([N+](=O)[O-])=C1	REAL300004727791	1	44	0.0	-79.02	361.92	6.96	-72.06
O=C([O-])C1=CC(C(=O)NC2CC([NH+]3CCOCC3)C2)=CC([N+](=O)[O-])=C1	REAL300004727792	1	44	0.0	-79.02	361.92	6.96	-72.06
CC1=C(C(=O)[O-])C=NN1C1=CC=C(C(=O)NC2CC([NH+]3CCOCC3)C2)C=C1	REAL300004727793	1	52	0.0	-83.70	408.85	7.82	-75.88
O=C([O-])C1=NN(C2=CC=CC=C2)C(C(=O)NC2CC([NH+]3CCOCC3)C2)=C1	REAL300004727794	1	49	0.0	-77.87	392.11	7.31	-70.56
O=C([O-])C1=CC=CC=C1CCC(=O)NC1CC([NH+]2CCOCC2)C1	REAL300004727795	1	48	0.0	-70.85	371.18	7.52	-63.33
CC1=CC(C(=O)NC2CC([NH+]3CCOCC3)C2)=CC(C)=C1OCC(=O)[O-]	REAL300004727796	1	52	0.0	-80.06	406.65	7.99	-72.07
O=C([O-])C1=CC(CC(=O)NC2CC([NH+]3CCOCC3)C2)=CC=C1	REAL300004727797	1	45	0.0	-84.50	358.54	6.92	-77.58
O=C([O-])C1CCCC(C(=O)NC2CC([NH+]3CCOCC3)C2)C1	REAL300004727798	1	48	0.0	-85.66	352.82	6.36	-79.30
O=C([O-])C1=CC=C(C(=O)NC2CC([NH+]3CCOCC3)C2)C=N1	REAL300004727799	1	41	0.0	-77.41	329.63	4.52	-72.89
O=C([O-])C1=CC=C(C(=O)NC2CC([NH+]3CCOCC3)C2)N=C1	REAL300004727800	1	41	0.0	-67.19	331.08	4.57	-62.62
O=C([O-])C1=CC=C(C(=O)NC2CC([NH+]3CCOCC3)C2)C(F)=C1	REAL300004727801	1	42	0.0	-78.39	338.28	6.38	-72.01
O=C([O-])[C@H]1CC[C@H](C(=O)NC2CC([NH+]3CCOCC3)C2)CC1	REAL300004727803	1	48	0.0	-76.87	360.06	6.50	-70.37
O=C([O-])C1CCC(C(=O)NC2CC([NH+]3CCOCC3)C2)CC1	REAL300004727804	1	48	0.0	-81.51	353.46	6.34	-75.17
O=C([O-])C1=CC=C(CC(=O)NC2CC([NH+]3CCOCC3)C2)C=C1	REAL300004727805	1	45	0.0	-88.50	358.43	6.98	-81.52
O=C([O-])C1=CN(CC(=O)NC2CC([NH+]3CCOCC3)C2)N=N1	REAL300004727806	1	41	0.0	-89.99	335.68	2.90	-87.09
CC1=NC(C(=O)NC2CC([NH+]3CCOCC3)C2)=CC=C1C(=O)[O-]	REAL300004727807	1	44	0.0	-67.49	347.52	5.03	-62.46
O=C([O-])C1=CC(Br)=CC(C(=O)NC2CC([NH+]3CCOCC3)C2)=C1	REAL300004727808	1	42	0.0	-80.56	355.04	6.91	-73.65
O=C([O-])C1=CC=C(C(=O)NC2CC([NH+]3CCOCC3)C2)C=C1	REAL300004727809	1	42	0.0	-77.81	333.75	6.31	-71.50
O=C([O-])CC1=CC=CC(C(=O)NC2CC([NH+]3CCOCC3)C2)=C1	REAL300004727810	1	45	0.0	-80.80	355.94	7.07	-73.73
O=C([O-])C1=CC=CC=C1C1=CC=CC=C1C(=O)NC1CC([NH+]2CCOCC2)C1	REAL300004727811	1	52	0.0	-72.68	399.80	9.69	-62.99
O=C([O-])CC1=C(C(=O)NC2CC([NH+]3CCOCC3)C2)C=CO1	REAL300004727812	1	42	0.0	-78.60	336.20	5.22	-73.38
O=C([O-])C1=CC=NC(C(=O)NC2CC([NH+]3CCOCC3)C2)=C1	REAL300004727813	1	41	0.0	-75.23	331.45	4.53	-70.70
O=C(CC1CCC(C(=O)[O-])CC1)NC1CC([NH+]2CCOCC2)C1	REAL300004727814	1	51	0.0	-72.32	370.22	6.96	-65.36
O=C([O-])C12CCC(C(=O)NC3CC([NH+]4CCOCC4)C3)(CC1)C2	REAL300004727815	1	49	0.0	-85.60	367.48	6.67	-78.93
O=C([O-])C12CCC(C(=O)NC3CC([NH+]4CCOCC4)C3)(CC1)CC2	REAL300004727816	1	52	0.0	-79.49	377.38	7.16	-72.33
O=C([O-])C1=C2N=CC=C(C(=O)NC3CC([NH+]4CCOCC4)C3)N2N=C1	REAL300004727817	1	44	0.0	-77.30	355.73	5.56	-71.74
O=C([O-])CC1=C(C(=O)NC2CC([NH+]3CCOCC3)C2)NC2=CC=CC=C21	REAL300004727818	1	49	0.0	-85.49	385.89	7.01	-78.48
O=C([O-])C1=CC=C2CCCC(CC(=O)NC3CC([NH+]4CCOCC4)C3)C2=C1	REAL300004727819	1	55	0.0	-75.89	412.66	9.19	-66.70
CC1=C(C(=O)NC2CC([NH+]3CCOCC3)C2)C=C(C(=O)[O-])O1	REAL300004727820	1	42	0.0	-69.31	337.00	5.41	-63.90
O=C([O-])C1=CN(CC(=O)NC2CC([NH+]3CCOCC3)C2)N=C1	REAL300004727822	1	42	0.0	-85.83	340.61	4.40	-81.43
O=C([O-])C1(C(=O)NC2CC([NH+]3CCOCC3)C2)CC2(CCC2)C1	REAL300004727824	1	49	0.0	-57.53	364.85	6.96	-50.57
O=C([O-])COC1=CC=C(C(=O)NC2CC([NH+]3CCOCC3)C2)C=C1	REAL300004727825	1	46	0.0	-77.64	364.76	6.59	-71.05
O=C([O-])C1=NN(C2=CC=CC=C2)C(C(=O)NC2CC([NH+]3CCOCC3)C2)C1	REAL300004727826	1	51	0.0	-83.69	401.83	6.85	-76.84
O=C([O-])CSCCC(=O)NC1CC([NH+]2CCOCC2)C1	REAL300004727827	1	42	0.0	-74.35	343.58	5.49	-68.86
O=C([O-])C1=CC=C(C(=O)NC2CC([NH+]3CCOCC3)C2)N=C1	REAL300004727828	1	41	0.0	-67.19	331.08	4.57	-62.62
CN1N=C(C(=O)[O-])C=C1C(=O)NC1CC([NH+]2CCOCC2)C1	REAL300004727829	1	42	0.0	-74.73	335.65	3.97	-70.76
C[C@@H]1C[C@H](C(=O)NC2CC([NH+]3CCOCC3)C2)O[C@H]1C(=O)[O-]	REAL300004727830	1	46	0.0	-82.41	356.18	5.75	-76.66
O=C([O-])CC1=CC=C(C(=O)NC2CC([NH+]3CCOCC3)C2)C=C1	REAL300004727831	1	45	0.0	-74.16	355.94	7.08	-67.08
O=C([O-])C=CC1=CC=C(C(=O)NC2CC([NH+]3CCOCC3)C2)C=C1	REAL300004727832	1	46	0.0	-79.29	365.83	7.60	-71.69
O=C(C=CC1=CC(C(=O)[O-])=CO1)NC1CC([NH+]2CCOCC2)C1	REAL300004727833	1	43	0.0	-77.80	352.83	5.75	-72.05
O=C([O-])CCC1=CC=CC=C1C(=O)NC1CC([NH+]2CCOCC2)C1	REAL300004727834	1	48	0.0	-83.02	368.74	7.84	-75.18
O=C(C=CC1=CC=C(C(=O)[O-])O1)NC1CC([NH+]2CCOCC2)C1	REAL300004727835	1	43	0.0	-72.96	354.36	6.09	-66.87
CC1=CC=C(C(=O)NC2CC([NH+]3CCOCC3)C2)C=C1C(=O)[O-]	REAL300004727836	1	45	0.0	-87.53	349.75	6.84	-80.69
O=C([O-])C1=CN=CC(C(=O)NC2CC([NH+]3CCOCC3)C2)=C1	REAL300004727837	1	41	0.0	-80.00	328.92	4.51	-75.49
CC1=NC=C(C(=O)[O-])C=C1C(=O)NC1CC([NH+]2CCOCC2)C1	REAL300004727838	1	44	0.0	-63.49	345.31	5.11	-58.38
O=C([O-])C1=NN(CC(=O)NC2CC([NH+]3CCOCC3)C2)C=C1	REAL300004727839	1	42	0.0	-97.10	339.94	4.41	-92.69
O=C([O-])C1=NN(CCCC(=O)NC2CC([NH+]3CCOCC3)C2)C=C1	REAL300004727840	1	48	0.0	-96.70	383.44	5.84	-90.86
O=C([O-])CC[C@@H]1CC[C@H](C(=O)NC2CC([NH+]3CCOCC3)C2)O1	REAL300004727841	1	49	0.0	-85.16	377.69	6.19	-78.97
O=C(CC[C@@H]1C[C@H](C(=O)[O-])CO1)NC1CC([NH+]2CCOCC2)C1	REAL300004727842	1	49	0.0	-76.52	375.68	5.04	-71.48
CC1=C(C(=O)NC2CC([NH+]3CCOCC3)C2)OC(C(=O)[O-])=C1	REAL300004727843	1	42	0.0	-64.84	337.92	5.39	-59.45
O=C([O-])[C@H]1C2C=CC(CC2)[C@H]1C(=O)NC1CC([NH+]2CCOCC2)C1	REAL300004727844	1	50	0.0	-65.29	365.22	7.34	-57.95
O=C([O-])[C@@H]1CCCC[C@@H]1C(=O)NC1CC([NH+]2CCOCC2)C1	REAL300004727845	1	48	0.0	-78.70	347.20	6.99	-71.71
O=C(C[N@H+]1CCCC(C(=O)[O-])C1)NC1CC(N2CCOCC2)C1	REAL300004727846	0	50	0.0	-46.47	364.97	3.81	-42.66
O=C(C[N@@H+]1CCCC(C(=O)[O-])C1)NC1CC(N2CCOCC2)C1	REAL300004727846	1	50	0.0	-49.12	373.35	4.27	-44.85
O=C([O-])C1(C(=O)NC2CC([NH+]3CCOCC3)C2)CC1C1=CC=CC=C1	REAL300004727847	1	49	0.0	-52.00	373.14	8.19	-43.81
O=C([O-])CC1=C(C(=O)NC2CC([NH+]3CCOCC3)C2)NC2=CC=CC=C21	REAL300004727848	1	49	0.0	-85.49	385.89	7.01	-78.48
O=C([O-])C1=CN(CC(=O)NC2CC([NH+]3CCOCC3)C2)C2=CC=CC=C12	REAL300004727849	1	49	0.0	-97.90	391.77	8.42	-89.48
O=C([O-])C1CC12CC(C(=O)NC1CC([NH+]3CCOCC3)C1)C2	REAL300004727850	1	46	0.0	-76.25	357.64	6.63	-69.62
CC(C)[C@@]1(C(=O)[O-])C[C@@H]1C(=O)NC1CC([NH+]2CCOCC2)C1	REAL300004727851	1	48	0.0	-80.91	365.55	7.06	-73.85
CC1=CC=C(C(=O)[O-])C=C1C(=O)NC1CC([NH+]2CCOCC2)C1	REAL300004727852	1	45	0.0	-64.42	349.79	6.98	-57.44
O=C([O-])C1=C(C(=O)NC2CC([NH+]3CCOCC3)C2)C=CS1	REAL300004727853	1	39	0.0	-83.91	321.65	6.18	-77.73
CC1=C(C(=O)[O-])C=NC=C1C(=O)NC1CC([NH+]2CCOCC2)C1	REAL300004727854	1	44	0.0	-77.84	339.52	5.02	-72.82
CC1=CC(C(=O)[O-])=CC=C1C(=O)NC1CC([NH+]2CCOCC2)C1	REAL300004727855	1	45	0.0	-77.83	349.77	6.97	-70.86
O=C([O-])C1=CC=C(C(=O)NC2CC([NH+]3CCOCC3)C2)C(Cl)=C1	REAL300004727856	1	42	0.0	-76.65	346.24	6.80	-69.85
O=C([O-])C1CC2(C1)CC(C(=O)NC1CC([NH+]3CCOCC3)C1)C2	REAL300004727857	1	49	0.0	-79.38	374.67	7.15	-72.23
CN1C(C(=O)[O-])=CC=C1C(=O)NC1CC([NH+]2CCOCC2)C1	REAL300004727859	1	43	0.0	-77.93	336.67	5.51	-72.42
O=C([O-])CCC1=CC=C(C(=O)NC2CC([NH+]3CCOCC3)C2)C=C1	REAL300004727860	1	48	0.0	-76.92	377.34	7.89	-69.03
CC1=C(C(=O)NC2CC([NH+]3CCOCC3)C2)C=C(C(=O)[O-])S1	REAL300004727863	1	42	0.0	-65.81	343.01	6.14	-59.67
COC1=CC(C(=O)[O-])=C(Cl)C(C(=O)NC2CC([NH+]3CCOCC3)C2)=C1	REAL300004727865	1	46	0.0	-80.75	371.47	5.98	-74.77
CC1=C(C(=O)[O-])C=CC(F)=C1C(=O)NC1CC([NH+]2CCOCC2)C1	REAL300004727866	1	45	0.0	-70.66	361.92	6.65	-64.01
O=C([O-])C1=C2C=C(C(=O)NC3CC([NH+]4CCOCC4)C3)SC2=CC=C1	REAL300004727867	1	45	0.0	-86.23	368.92	7.58	-78.65
O=C([O-])C1=NC=CC=C1CCC(=O)NC1CC([NH+]2CCOCC2)C1	REAL300004727868	1	47	0.0	-75.86	367.44	5.76	-70.10
O=C([O-])C12CC(C(=O)NC3CC([NH+]4CCOCC4)C3)(C1)OC2	REAL300004727869	1	44	0.0	-70.68	343.67	3.84	-66.84
O=C(/C=C/C1=CC=C(C(=O)[O-])C=C1)NC1CC([NH+]2CCOCC2)C1	REAL300004727870	1	46	0.0	-81.25	368.37	7.43	-73.82
O=C([O-])C1(C(=O)NC2CC([NH+]3CCOCC3)C2)CC2(CCC2)C1	REAL300004727871	1	49	0.0	-57.53	364.85	6.96	-50.57
CN1N=CC(C(=O)[O-])=C1C(=O)NC1CC([NH+]2CCOCC2)C1	REAL300004727872	1	42	0.0	-71.45	339.90	3.67	-67.78
O=C([O-])C1=CSC2=C1NC(C(=O)NC1CC([NH+]3CCOCC3)C1)=C2	REAL300004727873	1	43	0.0	-67.07	358.98	5.31	-61.76
O=C([O-])C1=CC2=C(C=C(C(=O)NC3CC([NH+]4CCOCC4)C3)N2)S1	REAL300004727874	1	43	0.0	-79.14	359.17	5.45	-73.69
O=C([O-])C1=COC2=C1NC(C(=O)NC1CC([NH+]3CCOCC3)C1)=C2	REAL300004727875	1	43	0.0	-68.98	350.33	4.45	-64.53
CC1=C(C(=O)[O-])C=CC=C1C(=O)NC1CC([NH+]2CCOCC2)C1	REAL300004727876	1	45	0.0	-85.20	343.92	6.86	-78.34
O=C([O-])C1=CC=C(C=CC(=O)NC2CC([NH+]3CCOCC3)C2)C=N1	REAL300004727877	1	45	0.0	-82.67	364.05	5.70	-76.97
O=C([O-])C1=CSC(C(=O)NC2CC([NH+]3CCOCC3)C2)=C1	REAL300004727878	1	39	0.0	-82.51	326.97	5.32	-77.19
O=C([O-])[C@H]1[C@@H]2CC[C@@H](O2)[C@H]1C(=O)NC1CC([NH+]2CCOCC2)C1	REAL300004727879	1	47	0.0	-66.98	354.22	4.59	-62.39
O=C([O-])C1=CC=CC2=C(C(=O)NC3CC([NH+]4CCOCC4)C3)C=CC=C12	REAL300004727880	1	48	0.0	-84.90	369.76	8.37	-76.53
CC(C)[C@]1(C(=O)NC2CC([NH+]3CCOCC3)C2)C[C@H]1C(=O)[O-]	REAL300004727881	1	48	0.0	-77.97	362.45	7.18	-70.79
CC1=CC(C(=O)[O-])=CC=C1CC(=O)NC1CC([NH+]2CCOCC2)C1	REAL300004727882	1	48	0.0	-89.56	375.24	7.40	-82.16
O=C([O-])C1=CSC(CC(=O)NC2CC([NH+]3CCOCC3)C2)=C1	REAL300004727883	1	42	0.0	-84.29	350.09	6.07	-78.22
O=C([O-])C1=CC=C(CC(=O)NC2CC([NH+]3CCOCC3)C2)C=C1F	REAL300004727884	1	45	0.0	-91.29	363.09	6.95	-84.34
O=C([O-])C1=C2CCCCC2=C(C(=O)NC2CC([NH+]3CCOCC3)C2)S1	REAL300004727885	1	49	0.0	-70.25	382.76	7.84	-62.41
O=C([O-])C12CCC(C(=O)NC3CC([NH+]4CCOCC4)C3)(CC1)CC2	REAL300004727886	1	52	0.0	-79.49	377.38	7.16	-72.33
O=C([O-])C1CCC[N@H+](CC(=O)NC2=CC=C(N3CCCCC3)C3=NC=CC=C23)C1	REAL300004727951	0	57	0.0	-55.66	418.99	9.45	-46.21
O=C([O-])C1CCC[N@@H+](CC(=O)NC2=CC=C(N3CCCCC3)C3=NC=CC=C23)C1	REAL300004727951	1	57	0.0	-54.96	419.80	9.57	-45.39
O=C([O-])C1CCC[N@H+](CC(=O)NC2CC(OCC3=CC=CC=C3)C2)C1	REAL300004728062	0	51	0.0	-46.79	391.51	8.36	-38.43
O=C([O-])C1CCC[N@@H+](CC(=O)NC2CC(OCC3=CC=CC=C3)C2)C1	REAL300004728062	1	51	0.0	-50.63	398.90	8.82	-41.81
CN(C)CC[N@H+](C)CCCN(C)C(=O)C1=CC=C(C(=O)[O-])C=C1	REAL300004728114	0	50	0.0	-74.21	382.62	7.44	-66.77
CN(C)CC[N@@H+](C)CCCN(C)C(=O)C1=CC=C(C(=O)[O-])C=C1	REAL300004728114	1	50	0.0	-74.80	381.88	7.40	-67.40
CN(CCCN(C)C(=O)C1=CC=C(C(=O)[O-])C=C1)CC[NH+](C)C	REAL300004728114	1	50	0.0	-73.89	382.87	7.61	-66.28
CN(C)CC[N@H+](C)CCCN(C)C(=O)C1=CC=CC(OCC(=O)[O-])=C1	REAL300004728115	0	54	0.0	-75.81	414.78	7.71	-68.10
CN(C)CC[N@@H+](C)CCCN(C)C(=O)C1=CC=CC(OCC(=O)[O-])=C1	REAL300004728115	1	54	0.0	-75.56	414.78	7.72	-67.84
CN(CCCN(C)C(=O)C1=CC=CC(OCC(=O)[O-])=C1)CC[NH+](C)C	REAL300004728115	1	54	0.0	-77.51	415.03	7.88	-69.63
CN(C)CC[N@H+](C)CCCN(C)C(=O)C1=CC=CC(C(=O)[O-])=C1	REAL300004728116	0	50	0.0	-80.42	381.88	7.40	-73.02
CN(C)CC[N@@H+](C)CCCN(C)C(=O)C1=CC=CC(C(=O)[O-])=C1	REAL300004728116	1	50	0.0	-81.36	381.76	7.39	-73.97
CN(CCCN(C)C(=O)C1=CC=CC(C(=O)[O-])=C1)CC[NH+](C)C	REAL300004728116	1	50	0.0	-80.35	383.97	7.58	-72.77
CN(C)CC[N@H+](C)CCCN(C)C(=O)C1=CC=C(C(=O)[O-])S1	REAL300004728117	0	47	0.0	-71.93	375.32	6.50	-65.43
CN(C)CC[N@@H+](C)CCCN(C)C(=O)C1=CC=C(C(=O)[O-])S1	REAL300004728117	1	47	0.0	-72.30	375.20	6.49	-65.81
CN(CCCN(C)C(=O)C1=CC=C(C(=O)[O-])S1)CC[NH+](C)C	REAL300004728117	1	47	0.0	-72.23	375.36	6.64	-65.59
CN(C)CC[N@H+](C)CCCN(C)C(=O)C1=CC=CC(C(=O)[O-])=N1	REAL300004728118	0	49	0.0	-65.58	381.39	6.63	-58.95
CN(C)CC[N@@H+](C)CCCN(C)C(=O)C1=CC=CC(C(=O)[O-])=N1	REAL300004728118	1	49	0.0	-65.57	381.38	6.63	-58.94
CN(CCCN(C)C(=O)C1=CC=CC(C(=O)[O-])=N1)CC[NH+](C)C	REAL300004728118	1	49	0.0	-69.17	381.63	6.80	-62.37
CC(SC1=CC=CC=C1C(=O)N(C)CCC[N@H+](C)CCN(C)C)C(=O)[O-]	REAL300004728119	0	57	0.0	-69.80	440.48	9.21	-60.59
CC(SC1=CC=CC=C1C(=O)N(C)CCC[N@@H+](C)CCN(C)C)C(=O)[O-]	REAL300004728119	1	57	0.0	-75.56	442.02	9.28	-66.28
CC(SC1=CC=CC=C1C(=O)N(C)CCCN(C)CC[NH+](C)C)C(=O)[O-]	REAL300004728119	1	57	0.0	-75.54	440.15	9.35	-66.19
CCOC1=CC(C(=O)N(C)CCC[N@H+](C)CCN(C)C)=CC=C1OCC(=O)[O-]	REAL300004728120	0	61	0.0	-79.04	465.81	8.39	-70.65
CCOC1=CC(C(=O)N(C)CCC[N@@H+](C)CCN(C)C)=CC=C1OCC(=O)[O-]	REAL300004728120	1	61	0.0	-79.25	465.80	8.39	-70.86
CCOC1=CC(C(=O)N(C)CCCN(C)CC[NH+](C)C)=CC=C1OCC(=O)[O-]	REAL300004728120	1	61	0.0	-78.68	466.05	8.56	-70.12
CN(C)CC[N@H+](C)CCCN(C)C(=O)CCC1=CC=C(C(=O)[O-])C=C1	REAL300004728121	0	56	0.0	-78.13	431.84	9.31	-68.82
CN(C)CC[N@@H+](C)CCCN(C)C(=O)CCC1=CC=C(C(=O)[O-])C=C1	REAL300004728121	1	56	0.0	-77.82	431.84	9.30	-68.52
CN(CCCN(C)C(=O)CCC1=CC=C(C(=O)[O-])C=C1)CC[NH+](C)C	REAL300004728121	1	56	0.0	-77.90	432.08	9.47	-68.43
CN(C)CC[N@H+](C)CCCN(C)C(=O)C1=CC=NC(C(=O)[O-])=C1	REAL300004728122	0	49	0.0	-83.17	377.74	5.66	-77.51
CN(C)CC[N@@H+](C)CCCN(C)C(=O)C1=CC=NC(C(=O)[O-])=C1	REAL300004728122	1	49	0.0	-83.61	377.87	5.66	-77.95
CN(CCCN(C)C(=O)C1=CC=NC(C(=O)[O-])=C1)CC[NH+](C)C	REAL300004728122	1	49	0.0	-82.18	379.71	5.82	-76.36
CN(C)CC[N@H+](C)CCCN(C)C(=O)C=CC1=CC=C(C(=O)[O-])C=C1	REAL300004728123	0	54	0.0	-77.26	419.46	9.01	-68.25
CN(C)CC[N@@H+](C)CCCN(C)C(=O)C=CC1=CC=C(C(=O)[O-])C=C1	REAL300004728123	1	54	0.0	-77.10	419.47	9.01	-68.09
CN(CCCN(C)C(=O)C=CC1=CC=C(C(=O)[O-])C=C1)CC[NH+](C)C	REAL300004728123	1	54	0.0	-77.13	419.71	9.16	-67.97
CN(C)CC[N@H+](C)CCCN(C)C(=O)C1=CC(C(=O)[O-])=CC([N+](=O)[O-])=C1	REAL300004728124	0	52	0.0	-64.51	410.05	8.07	-56.44
CN(C)CC[N@@H+](C)CCCN(C)C(=O)C1=CC(C(=O)[O-])=CC([N+](=O)[O-])=C1	REAL300004728124	1	52	0.0	-64.62	410.05	8.08	-56.54
CN(CCCN(C)C(=O)C1=CC(C(=O)[O-])=CC([N+](=O)[O-])=C1)CC[NH+](C)C	REAL300004728124	1	52	0.0	-65.13	412.13	8.27	-56.86
CN(C)CC[N@H+](C)CCCN(C)C(=O)C1=CC(C(=O)[O-])=CC([N+](=O)[O-])=C1	REAL300004728125	0	52	0.0	-64.51	410.05	8.07	-56.44
CN(C)CC[N@@H+](C)CCCN(C)C(=O)C1=CC(C(=O)[O-])=CC([N+](=O)[O-])=C1	REAL300004728125	1	52	0.0	-64.62	410.05	8.08	-56.54
CN(CCCN(C)C(=O)C1=CC(C(=O)[O-])=CC([N+](=O)[O-])=C1)CC[NH+](C)C	REAL300004728125	1	52	0.0	-65.13	412.13	8.27	-56.86
CN(C)CC[N@H+](C)CCCN(C)C(=O)C1=CC(C(=O)[O-])=NN1C1=CC=CC=C1	REAL300004728126	0	57	0.0	-78.40	438.57	8.54	-69.86
CN(C)CC[N@@H+](C)CCCN(C)C(=O)C1=CC(C(=O)[O-])=NN1C1=CC=CC=C1	REAL300004728126	1	57	0.0	-78.35	438.69	8.54	-69.81
CN(CCCN(C)C(=O)C1=CC(C(=O)[O-])=NN1C1=CC=CC=C1)CC[NH+](C)C	REAL300004728126	1	57	0.0	-80.32	439.11	8.63	-71.69
CN(C)CC[N@H+](C)CCCN(C)C(=O)C1=CC=C(C(=O)[O-])O1	REAL300004728127	0	47	0.0	-66.20	370.02	6.25	-59.95
CN(C)CC[N@@H+](C)CCCN(C)C(=O)C1=CC=C(C(=O)[O-])O1	REAL300004728127	1	47	0.0	-66.18	370.02	6.25	-59.93
CN(CCCN(C)C(=O)C1=CC=C(C(=O)[O-])O1)CC[NH+](C)C	REAL300004728127	1	47	0.0	-67.28	369.70	6.42	-60.86
CN(C)CC[N@H+](C)CCCN(C)C(=O)CCC1=CC=CC=C1C(=O)[O-]	REAL300004728128	0	56	0.0	-73.77	423.29	9.04	-64.73
CN(C)CC[N@@H+](C)CCCN(C)C(=O)CCC1=CC=CC=C1C(=O)[O-]	REAL300004728128	1	56	0.0	-73.21	422.92	9.02	-64.19
CN(CCCN(C)C(=O)CCC1=CC=CC=C1C(=O)[O-])CC[NH+](C)C	REAL300004728128	1	56	0.0	-76.64	423.53	9.20	-67.44
CC1=CC(C(=O)N(C)CCC[N@@H+](C)CCN(C)C)=CC(C)=C1OCC(=O)[O-]	REAL300004728129	0	60	0.0	-76.18	456.98	9.23	-66.95
CC1=CC(C(=O)N(C)CCC[N@H+](C)CCN(C)C)=CC(C)=C1OCC(=O)[O-]	REAL300004728129	1	60	0.0	-76.34	456.97	9.22	-67.12
CC1=CC(C(=O)N(C)CCCN(C)CC[NH+](C)C)=CC(C)=C1OCC(=O)[O-]	REAL300004728129	1	60	0.0	-75.25	459.07	9.43	-65.82
CN(C)CC[N@H+](C)CCCN(C)C(=O)CC1=CC=CC(C(=O)[O-])=C1	REAL300004728130	0	53	0.0	-76.15	410.32	8.49	-67.66
CN(C)CC[N@@H+](C)CCCN(C)C(=O)CC1=CC=CC(C(=O)[O-])=C1	REAL300004728130	1	53	0.0	-77.00	410.44	8.49	-68.51
CN(CCCN(C)C(=O)CC1=CC=CC(C(=O)[O-])=C1)CC[NH+](C)C	REAL300004728130	1	53	0.0	-82.09	410.68	8.65	-73.44
CN(C)CC[N@H+](C)CCCN(C)C(=O)C1CCCC(C(=O)[O-])C1	REAL300004728131	0	56	0.0	-78.75	401.38	7.67	-71.08
CN(C)CC[N@@H+](C)CCCN(C)C(=O)C1CCCC(C(=O)[O-])C1	REAL300004728131	1	56	0.0	-79.66	401.38	7.67	-71.99
CN(CCCN(C)C(=O)C1CCCC(C(=O)[O-])C1)CC[NH+](C)C	REAL300004728131	1	56	0.0	-83.22	400.43	7.76	-75.46
CN(C)CC[N@H+](C)CCCN(C)C(=O)C1=CC=C(C(=O)[O-])N=C1	REAL300004728132	0	49	0.0	-75.65	377.72	5.55	-70.10
CN(C)CC[N@@H+](C)CCCN(C)C(=O)C1=CC=C(C(=O)[O-])N=C1	REAL300004728132	1	49	0.0	-75.63	377.72	5.55	-70.08
CN(CCCN(C)C(=O)C1=CC=C(C(=O)[O-])N=C1)CC[NH+](C)C	REAL300004728132	1	49	0.0	-76.55	379.62	5.81	-70.74
CN(C)CC[N@H+](C)CCCN(C)C(=O)C1=CC=C(C(=O)[O-])C=N1	REAL300004728133	0	49	0.0	-66.83	380.66	6.67	-60.16
CN(C)CC[N@@H+](C)CCCN(C)C(=O)C1=CC=C(C(=O)[O-])C=N1	REAL300004728133	1	49	0.0	-65.91	379.97	6.69	-59.22
CN(CCCN(C)C(=O)C1=CC=C(C(=O)[O-])C=N1)CC[NH+](C)C	REAL300004728133	1	49	0.0	-67.01	380.51	6.88	-60.13
CN(C)CC[N@H+](C)CCCN(C)C(=O)CC(C)(C)CC(=O)[O-]	REAL300004728134	0	55	0.0	-70.50	394.93	7.27	-63.23
CN(C)CC[N@@H+](C)CCCN(C)C(=O)CC(C)(C)CC(=O)[O-]	REAL300004728134	1	55	0.0	-70.93	394.81	7.25	-63.68
CN(CCCN(C)C(=O)CC(C)(C)CC(=O)[O-])CC[NH+](C)C	REAL300004728134	1	55	0.0	-72.19	395.17	7.41	-64.78
CN(C)CC[N@H+](C)CCCN(C)C(=O)C1=CC=C(C(=O)[O-])C=C1F	REAL300004728135	0	50	0.0	-73.42	386.64	7.50	-65.92
CN(C)CC[N@@H+](C)CCCN(C)C(=O)C1=CC=C(C(=O)[O-])C=C1F	REAL300004728135	1	50	0.0	-73.69	386.64	7.49	-66.20
CN(CCCN(C)C(=O)C1=CC=C(C(=O)[O-])C=C1F)CC[NH+](C)C	REAL300004728135	1	50	0.0	-71.89	391.57	7.72	-64.17
CN(C)CC[N@H+](C)CCCN(C)C(=O)C1=CN=C(C(=O)[O-])C=N1	REAL300004728136	0	48	0.0	-68.95	376.25	4.80	-64.15
CN(C)CC[N@@H+](C)CCCN(C)C(=O)C1=CN=C(C(=O)[O-])C=N1	REAL300004728136	1	48	0.0	-69.11	376.12	4.80	-64.31
CN(CCCN(C)C(=O)C1=CN=C(C(=O)[O-])C=N1)CC[NH+](C)C	REAL300004728136	1	48	0.0	-69.90	376.49	4.95	-64.95
CN(C)CC[N@H+](C)CCCN(C)C(=O)[C@H]1CC[C@H](C(=O)[O-])CC1	REAL300004728137	0	56	0.0	-72.21	405.39	7.71	-64.50
CN(C)CC[N@@H+](C)CCCN(C)C(=O)[C@H]1CC[C@H](C(=O)[O-])CC1	REAL300004728137	1	56	0.0	-73.40	406.99	7.75	-65.65
CN(CCCN(C)C(=O)[C@H]1CC[C@H](C(=O)[O-])CC1)CC[NH+](C)C	REAL300004728137	1	56	0.0	-73.07	408.78	7.99	-65.08
CN(C)CC[N@H+](C)CCCN(C)C(=O)C1CCC(C(=O)[O-])CC1	REAL300004728138	0	56	0.0	-69.54	401.36	7.67	-61.87
CN(C)CC[N@@H+](C)CCCN(C)C(=O)C1CCC(C(=O)[O-])CC1	REAL300004728138	1	56	0.0	-73.38	406.98	7.75	-65.63
CN(CCCN(C)C(=O)C1CCC(C(=O)[O-])CC1)CC[NH+](C)C	REAL300004728138	1	56	0.0	-75.90	401.61	7.84	-68.06
CN(C)CC[N@H+](C)CCCN(C)C(=O)CC1=CC=C(C(=O)[O-])C=C1	REAL300004728139	0	53	0.0	-81.94	410.44	8.49	-73.45
CN(C)CC[N@@H+](C)CCCN(C)C(=O)CC1=CC=C(C(=O)[O-])C=C1	REAL300004728139	1	53	0.0	-81.44	410.17	8.48	-72.96
CN(CCCN(C)C(=O)CC1=CC=C(C(=O)[O-])C=C1)CC[NH+](C)C	REAL300004728139	1	53	0.0	-81.86	410.68	8.66	-73.20
CN(C)CC[N@H+](C)CCCN(C)C(=O)CN1C=C(C(=O)[O-])N=N1	REAL300004728140	0	49	0.0	-82.96	387.58	4.44	-78.52
CN(C)CC[N@@H+](C)CCCN(C)C(=O)CN1C=C(C(=O)[O-])N=N1	REAL300004728140	1	49	0.0	-83.78	387.59	4.43	-79.35
CN(CCCN(C)C(=O)CN1C=C(C(=O)[O-])N=N1)CC[NH+](C)C	REAL300004728140	1	49	0.0	-84.24	387.83	4.59	-79.65
CC1=NC(C(=O)N(C)CCC[N@@H+](C)CCN(C)C)=CC=C1C(=O)[O-]	REAL300004728141	0	52	0.0	-66.52	396.97	7.16	-59.36
CC1=NC(C(=O)N(C)CCC[N@H+](C)CCN(C)C)=CC=C1C(=O)[O-]	REAL300004728141	1	52	0.0	-66.79	396.98	7.17	-59.62
CC1=NC(C(=O)N(C)CCCN(C)CC[NH+](C)C)=CC=C1C(=O)[O-]	REAL300004728141	1	52	0.0	-68.07	397.20	7.34	-60.73
CN(C)CC[N@H+](C)CCCN(C)C(=O)C1=CC=C(C(=O)[O-])C=C1	REAL300004728142	0	50	0.0	-74.21	382.62	7.44	-66.77
CN(C)CC[N@@H+](C)CCCN(C)C(=O)C1=CC=C(C(=O)[O-])C=C1	REAL300004728142	1	50	0.0	-74.80	381.88	7.40	-67.40
CN(CCCN(C)C(=O)C1=CC=C(C(=O)[O-])C=C1)CC[NH+](C)C	REAL300004728142	1	50	0.0	-73.89	382.87	7.61	-66.28
CN(C)CC[N@H+](C)CCCN(C)C(=O)[C@H]1CC[C@@H](C(=O)[O-])C1	REAL300004728143	0	53	0.0	-76.01	390.35	7.22	-68.79
CN(C)CC[N@@H+](C)CCCN(C)C(=O)[C@H]1CC[C@@H](C(=O)[O-])C1	REAL300004728143	1	53	0.0	-75.28	389.33	7.19	-68.09
CN(CCCN(C)C(=O)[C@H]1CC[C@@H](C(=O)[O-])C1)CC[NH+](C)C	REAL300004728143	1	53	0.0	-78.14	389.58	7.35	-70.79
CN(C)CC[N@H+](C)CCCN(C)C(=O)C1=CC=CC(CC(=O)[O-])=C1	REAL300004728144	0	53	0.0	-73.22	404.06	8.19	-65.03
CN(C)CC[N@@H+](C)CCCN(C)C(=O)C1=CC=CC(CC(=O)[O-])=C1	REAL300004728144	1	53	0.0	-73.71	403.94	8.18	-65.53
CN(CCCN(C)C(=O)C1=CC=CC(CC(=O)[O-])=C1)CC[NH+](C)C	REAL300004728144	1	53	0.0	-77.77	406.13	8.36	-69.41
CN(C)CC[N@H+](C)CCCN(C)C(=O)C1=CC=CC=C1C1=CC=CC=C1C(=O)[O-]	REAL300004728145	0	60	0.0	-77.61	453.41	11.66	-65.95
CN(C)CC[N@@H+](C)CCCN(C)C(=O)C1=CC=CC=C1C1=CC=CC=C1C(=O)[O-]	REAL300004728145	1	60	0.0	-58.64	449.57	10.53	-48.11
CN(CCCN(C)C(=O)C1=CC=CC=C1C1=CC=CC=C1C(=O)[O-])CC[NH+](C)C	REAL300004728145	1	60	0.0	-84.97	453.65	11.83	-73.14
CN(C)CC[N@H+](C)CCCN(C)C(=O)C1=C(CC(=O)[O-])OC=C1	REAL300004728146	0	50	0.0	-72.69	385.28	6.47	-66.22
CN(C)CC[N@@H+](C)CCCN(C)C(=O)C1=C(CC(=O)[O-])OC=C1	REAL300004728146	1	50	0.0	-72.33	385.28	6.46	-65.87
CN(CCCN(C)C(=O)C1=C(CC(=O)[O-])OC=C1)CC[NH+](C)C	REAL300004728146	1	50	0.0	-79.61	387.61	6.64	-72.97
CC1=COC(CC(=O)[O-])=C1C(=O)N(C)CCC[N@@H+](C)CCN(C)C	REAL300004728147	0	53	0.0	-53.47	409.45	7.16	-46.31
CC1=COC(CC(=O)[O-])=C1C(=O)N(C)CCC[N@H+](C)CCN(C)C	REAL300004728147	1	53	0.0	-53.38	409.41	7.16	-46.22
CC1=COC(CC(=O)[O-])=C1C(=O)N(C)CCCN(C)CC[NH+](C)C	REAL300004728147	1	53	0.0	-76.91	415.68	7.48	-69.43
CN(C)CC[N@H+](C)CCCN(C)C(=O)C1=CC(C(=O)[O-])=CC=N1	REAL300004728148	0	49	0.0	-71.65	380.85	6.67	-64.98
CN(C)CC[N@@H+](C)CCCN(C)C(=O)C1=CC(C(=O)[O-])=CC=N1	REAL300004728148	1	49	0.0	-71.55	380.46	6.73	-64.82
CN(CCCN(C)C(=O)C1=CC(C(=O)[O-])=CC=N1)CC[NH+](C)C	REAL300004728148	1	49	0.0	-73.47	380.71	6.89	-66.58
CN(C)CC[N@H+](C)CCCN(C)C(=O)C12CC(C(=O)[O-])(C1)C2	REAL300004728149	0	51	0.0	-72.08	383.65	7.13	-64.95
CN(C)CC[N@@H+](C)CCCN(C)C(=O)C12CC(C(=O)[O-])(C1)C2	REAL300004728149	1	51	0.0	-72.39	383.93	7.15	-65.24
CN(CCCN(C)C(=O)C12CC(C(=O)[O-])(C1)C2)CC[NH+](C)C	REAL300004728149	1	51	0.0	-73.76	384.16	7.31	-66.45
CN(C)CC[N@H+](C)CCCN(C)C(=O)CC1CCC(C(=O)[O-])CC1	REAL300004728150	0	59	0.0	-76.93	430.18	8.74	-68.19
CN(C)CC[N@@H+](C)CCCN(C)C(=O)CC1CCC(C(=O)[O-])CC1	REAL300004728150	1	59	0.0	-76.18	430.30	8.74	-67.44
CN(CCCN(C)C(=O)CC1CCC(C(=O)[O-])CC1)CC[NH+](C)C	REAL300004728150	1	59	0.0	-74.00	423.67	8.74	-65.26
CN(C)CC[N@H+](C)CCCN(C)C(=O)C12CCC(C(=O)[O-])(CC1)C2	REAL300004728151	0	57	0.0	-79.45	410.92	7.87	-71.58
CN(C)CC[N@@H+](C)CCCN(C)C(=O)C12CCC(C(=O)[O-])(CC1)C2	REAL300004728151	1	57	0.0	-80.06	411.11	7.87	-72.19
CN(CCCN(C)C(=O)C12CCC(C(=O)[O-])(CC1)C2)CC[NH+](C)C	REAL300004728151	1	57	0.0	-79.89	411.21	8.05	-71.84
CN(C)CC[N@H+](C)CCCN(C)C(=O)C12CCC(C(=O)[O-])(CC1)CC2	REAL300004728152	0	60	0.0	-76.24	420.16	8.18	-68.06
CN(C)CC[N@@H+](C)CCCN(C)C(=O)C12CCC(C(=O)[O-])(CC1)CC2	REAL300004728152	1	60	0.0	-76.15	420.16	8.18	-67.97
CN(CCCN(C)C(=O)C12CCC(C(=O)[O-])(CC1)CC2)CC[NH+](C)C	REAL300004728152	1	60	0.0	-74.88	420.39	8.32	-66.56
CN(C)CC[N@H+](C)CCCN(C)C(=O)CC(C)(C)CC(=O)[O-]	REAL300004728153	0	55	0.0	-70.50	394.93	7.27	-63.23
CN(C)CC[N@@H+](C)CCCN(C)C(=O)CC(C)(C)CC(=O)[O-]	REAL300004728153	1	55	0.0	-70.93	394.81	7.25	-63.68
CN(CCCN(C)C(=O)CC(C)(C)CC(=O)[O-])CC[NH+](C)C	REAL300004728153	1	55	0.0	-72.19	395.17	7.41	-64.78
CC(CC(=O)[O-])CC(=O)N(C)CCC[N@H+](C)CCN(C)C	REAL300004728154	0	52	0.0	-72.57	385.05	6.88	-65.69
CC(CC(=O)[O-])CC(=O)N(C)CCC[N@@H+](C)CCN(C)C	REAL300004728154	1	52	0.0	-71.85	385.18	6.89	-64.96
CC(CC(=O)[O-])CC(=O)N(C)CCCN(C)CC[NH+](C)C	REAL300004728154	1	52	0.0	-74.47	385.43	7.04	-67.43
CN(C)CC[N@H+](C)CCCN(C)C(=O)C1=CC=NC2=C(C(=O)[O-])C=NN21	REAL300004728155	0	52	0.0	-84.63	409.77	6.77	-77.86
CN(C)CC[N@@H+](C)CCCN(C)C(=O)C1=CC=NC2=C(C(=O)[O-])C=NN21	REAL300004728155	1	52	0.0	-84.47	409.76	6.78	-77.69
CN(CCCN(C)C(=O)C1=CC=NC2=C(C(=O)[O-])C=NN21)CC[NH+](C)C	REAL300004728155	1	52	0.0	-84.21	410.40	6.92	-77.29
CN(C)CC[N@H+](C)CCCN(C)C(=O)C1=C(CC(=O)[O-])C2=CC=CC=C2N1	REAL300004728156	0	57	0.0	-76.49	433.46	8.79	-67.70
CN(C)CC[N@@H+](C)CCCN(C)C(=O)C1=C(CC(=O)[O-])C2=CC=CC=C2N1	REAL300004728156	1	57	0.0	-76.78	433.45	8.78	-68.00
CN(CCCN(C)C(=O)C1=C(CC(=O)[O-])C2=CC=CC=C2N1)CC[NH+](C)C	REAL300004728156	1	57	0.0	-80.87	441.59	8.29	-72.58
CN(C)CC[N@H+](C)CCCN(C)C(=O)C1=NOC(C(=O)[O-])=C1	REAL300004728157	0	46	0.0	-64.57	363.65	5.66	-58.91
CN(C)CC[N@@H+](C)CCCN(C)C(=O)C1=NOC(C(=O)[O-])=C1	REAL300004728157	1	46	0.0	-64.61	363.66	5.65	-58.96
CN(CCCN(C)C(=O)C1=NOC(C(=O)[O-])=C1)CC[NH+](C)C	REAL300004728157	1	46	0.0	-65.32	364.13	5.84	-59.48
CN(C)CC[N@H+](C)CCCN(C)C(=O)C1(C(=O)[O-])CCCC1	REAL300004728158	0	53	0.0	-64.02	381.20	6.96	-57.06
CN(C)CC[N@@H+](C)CCCN(C)C(=O)C1(C(=O)[O-])CCCC1	REAL300004728158	1	53	0.0	-64.09	381.20	6.95	-57.14
CN(CCCN(C)C(=O)C1(C(=O)[O-])CCCC1)CC[NH+](C)C	REAL300004728158	1	53	0.0	-67.67	381.44	7.12	-60.55
CN(C)CC[N@H+](C)CCCN(C)C(=O)CC1CCCC2=CC=C(C(=O)[O-])C=C21	REAL300004728159	0	63	0.0	-75.84	464.51	10.71	-65.13
CN(C)CC[N@@H+](C)CCCN(C)C(=O)CC1CCCC2=CC=C(C(=O)[O-])C=C21	REAL300004728159	1	63	0.0	-75.81	464.51	10.70	-65.11
CN(CCCN(C)C(=O)CC1CCCC2=CC=C(C(=O)[O-])C=C21)CC[NH+](C)C	REAL300004728159	1	63	0.0	-74.60	465.02	10.89	-63.71
CC1=C(C(=O)N(C)CCC[N@@H+](C)CCN(C)C)C=C(C(=O)[O-])O1	REAL300004728160	0	50	0.0	-70.09	383.82	6.66	-63.43
CC1=C(C(=O)N(C)CCC[N@H+](C)CCN(C)C)C=C(C(=O)[O-])O1	REAL300004728160	1	50	0.0	-69.99	383.70	6.64	-63.35
CC1=C(C(=O)N(C)CCCN(C)CC[NH+](C)C)C=C(C(=O)[O-])O1	REAL300004728160	1	50	0.0	-71.80	384.06	6.80	-65.00
CC1=C(C(=O)[O-])OC(C(=O)N(C)CCC[N@@H+](C)CCN(C)C)=C1	REAL300004728161	0	50	0.0	-65.83	386.98	6.82	-59.01
CC1=C(C(=O)[O-])OC(C(=O)N(C)CCC[N@H+](C)CCN(C)C)=C1	REAL300004728161	1	50	0.0	-65.78	387.11	6.83	-58.95
CC1=C(C(=O)[O-])OC(C(=O)N(C)CCCN(C)CC[NH+](C)C)=C1	REAL300004728161	1	50	0.0	-68.01	388.21	7.00	-61.01
CN(C)CC[N@H+](C)CCCN(C)C(=O)CN1C=C(C(=O)[O-])C=N1	REAL300004728162	0	50	0.0	-79.86	392.52	5.92	-73.94
CN(C)CC[N@@H+](C)CCCN(C)C(=O)CN1C=C(C(=O)[O-])C=N1	REAL300004728162	1	50	0.0	-79.41	392.52	5.92	-73.49
CN(CCCN(C)C(=O)CN1C=C(C(=O)[O-])C=N1)CC[NH+](C)C	REAL300004728162	1	50	0.0	-81.19	392.75	6.07	-75.12
CN(C)CC[N@H+](C)CCCN(C)C(=O)C1=CC=C(C=CC(=O)[O-])O1	REAL300004728163	0	51	0.0	-69.22	403.14	7.48	-61.74
CN(C)CC[N@@H+](C)CCCN(C)C(=O)C1=CC=C(C=CC(=O)[O-])O1	REAL300004728163	1	51	0.0	-69.15	403.14	7.47	-61.68
CN(CCCN(C)C(=O)C1=CC=C(C=CC(=O)[O-])O1)CC[NH+](C)C	REAL300004728163	1	51	0.0	-70.28	402.82	7.63	-62.65
CN(C)CC[N@H+](C)CCCN(C)C(=O)C1(C(=O)[O-])CC2(CCC2)C1	REAL300004728164	0	57	0.0	-53.41	409.41	8.05	-45.36
CN(C)CC[N@@H+](C)CCCN(C)C(=O)C1(C(=O)[O-])CC2(CCC2)C1	REAL300004728164	1	57	0.0	-53.26	409.41	8.05	-45.21
CN(CCCN(C)C(=O)C1(C(=O)[O-])CC2(CCC2)C1)CC[NH+](C)C	REAL300004728164	1	57	0.0	-68.92	415.64	8.32	-60.60
CN(C)CC[N@H+](C)CCCN(C)C(=O)C1=CC=C(OCC(=O)[O-])C=C1	REAL300004728165	0	54	0.0	-73.84	412.76	7.69	-66.15
CN(C)CC[N@@H+](C)CCCN(C)C(=O)C1=CC=C(OCC(=O)[O-])C=C1	REAL300004728165	1	54	0.0	-74.10	412.88	7.70	-66.40
CN(CCCN(C)C(=O)C1=CC=C(OCC(=O)[O-])C=C1)CC[NH+](C)C	REAL300004728165	1	54	0.0	-73.62	413.86	7.85	-65.77
CN(C)CC[N@H+](C)CCCN(C)C(=O)C1CC(C(=O)[O-])=NN1C1=CC=CC=C1	REAL300004728166	0	59	0.0	-77.23	452.66	8.30	-68.93
CN(C)CC[N@@H+](C)CCCN(C)C(=O)C1CC(C(=O)[O-])=NN1C1=CC=CC=C1	REAL300004728166	1	59	0.0	-76.66	452.65	8.29	-68.37
CN(CCCN(C)C(=O)C1CC(C(=O)[O-])=NN1C1=CC=CC=C1)CC[NH+](C)C	REAL300004728166	1	59	0.0	-84.30	453.42	8.48	-75.82
CN(C)CC[N@H+](C)CCCN(C)C(=O)CCSCC(=O)[O-]	REAL300004728167	0	50	0.0	-70.35	395.60	7.03	-63.32
CN(C)CC[N@@H+](C)CCCN(C)C(=O)CCSCC(=O)[O-]	REAL300004728167	1	50	0.0	-70.88	395.48	7.01	-63.87
CN(CCCN(C)C(=O)CCSCC(=O)[O-])CC[NH+](C)C	REAL300004728167	1	50	0.0	-72.70	395.84	7.18	-65.52
CN(C)CC[N@H+](C)CCCN(C)C(=O)C1=CC=C(C(=O)[O-])C=N1	REAL300004728168	0	49	0.0	-66.83	380.66	6.67	-60.16
CN(C)CC[N@@H+](C)CCCN(C)C(=O)C1=CC=C(C(=O)[O-])C=N1	REAL300004728168	1	49	0.0	-65.91	379.97	6.69	-59.22
CN(CCCN(C)C(=O)C1=CC=C(C(=O)[O-])C=N1)CC[NH+](C)C	REAL300004728168	1	49	0.0	-67.01	380.51	6.88	-60.13
CN(C)CC[N@H+](C)CCCN(C)C(=O)C1=CC(C(=O)[O-])=NN1C	REAL300004728169	0	50	0.0	-75.17	383.22	5.17	-70.00
CN(C)CC[N@@H+](C)CCCN(C)C(=O)C1=CC(C(=O)[O-])=NN1C	REAL300004728169	1	50	0.0	-75.37	383.09	5.15	-70.22
CN(CCCN(C)C(=O)C1=CC(C(=O)[O-])=NN1C)CC[NH+](C)C	REAL300004728169	1	50	0.0	-75.89	383.46	5.33	-70.56
C[C@@H]1C[C@H](C(=O)N(C)CCC[N@H+](C)CCN(C)C)O[C@H]1C(=O)[O-]	REAL300004728170	0	54	0.0	-80.67	404.36	7.18	-73.49
C[C@@H]1C[C@H](C(=O)N(C)CCC[N@@H+](C)CCN(C)C)O[C@H]1C(=O)[O-]	REAL300004728170	1	54	0.0	-81.22	404.37	7.20	-74.02
C[C@@H]1C[C@H](C(=O)N(C)CCCN(C)CC[NH+](C)C)O[C@H]1C(=O)[O-]	REAL300004728170	1	54	0.0	-82.27	404.60	7.35	-74.92
CN(C)CC[N@H+](C)CCCN(C)C(=O)C(C)(C)CCC(=O)[O-]	REAL300004728171	0	55	0.0	-76.33	395.39	6.85	-69.48
CN(C)CC[N@@H+](C)CCCN(C)C(=O)C(C)(C)CCC(=O)[O-]	REAL300004728171	1	55	0.0	-76.99	395.27	6.86	-70.13
CN(CCCN(C)C(=O)C(C)(C)CCC(=O)[O-])CC[NH+](C)C	REAL300004728171	1	55	0.0	-78.53	394.34	6.99	-71.54
CN(C)CC[N@H+](C)CCCN(C)C(=O)C1=CC=C(CC(=O)[O-])C=C1	REAL300004728172	0	53	0.0	-69.82	403.93	8.19	-61.63
CN(C)CC[N@@H+](C)CCCN(C)C(=O)C1=CC=C(CC(=O)[O-])C=C1	REAL300004728172	1	53	0.0	-69.96	404.06	8.19	-61.77
CN(CCCN(C)C(=O)C1=CC=C(CC(=O)[O-])C=C1)CC[NH+](C)C	REAL300004728172	1	53	0.0	-70.66	405.01	8.37	-62.29
CN(C)CC[N@H+](C)CCCN(C)C(=O)C1=CC=C(C=CC(=O)[O-])C=C1	REAL300004728173	0	54	0.0	-75.69	413.85	8.70	-66.99
CN(C)CC[N@@H+](C)CCCN(C)C(=O)C1=CC=C(C=CC(=O)[O-])C=C1	REAL300004728173	1	54	0.0	-75.83	413.98	8.71	-67.12
CN(CCCN(C)C(=O)C1=CC=C(C=CC(=O)[O-])C=C1)CC[NH+](C)C	REAL300004728173	1	54	0.0	-76.66	415.00	8.89	-67.77
CN(C)CC[N@H+](C)CCCN(C)C(=O)C=CC1=CC(C(=O)[O-])=CO1	REAL300004728174	0	51	0.0	-74.03	403.98	7.24	-66.79
CN(C)CC[N@@H+](C)CCCN(C)C(=O)C=CC1=CC(C(=O)[O-])=CO1	REAL300004728174	1	51	0.0	-73.24	403.71	7.23	-66.01
CN(CCCN(C)C(=O)C=CC1=CC(C(=O)[O-])=CO1)CC[NH+](C)C	REAL300004728174	1	51	0.0	-74.03	404.23	7.40	-66.63
CN(C)CC[N@H+](C)CCCN(C)C(=O)C1=CC=CC=C1CCC(=O)[O-]	REAL300004728175	0	56	0.0	-67.65	422.58	8.95	-58.70
CN(C)CC[N@@H+](C)CCCN(C)C(=O)C1=CC=CC=C1CCC(=O)[O-]	REAL300004728175	1	56	0.0	-63.43	423.30	8.89	-54.54
CN(CCCN(C)C(=O)C1=CC=CC=C1CCC(=O)[O-])CC[NH+](C)C	REAL300004728175	1	56	0.0	-75.51	422.82	9.12	-66.39
CN(C)CC[N@H+](C)CCCN(C)C(=O)COCC1=C(C(=O)[O-])N=CO1	REAL300004728176	0	53	0.0	-78.61	418.54	3.60	-75.01
CN(C)CC[N@@H+](C)CCCN(C)C(=O)COCC1=C(C(=O)[O-])N=CO1	REAL300004728176	1	53	0.0	-83.37	418.54	3.58	-79.79
CN(CCCN(C)C(=O)COCC1=C(C(=O)[O-])N=CO1)CC[NH+](C)C	REAL300004728176	1	53	0.0	-85.71	418.78	3.75	-81.96
CN(C)CC[N@H+](C)CCCN(C)C(=O)C=CC1=CC=C(C(=O)[O-])O1	REAL300004728177	0	51	0.0	-71.60	405.55	7.62	-63.98
CN(C)CC[N@@H+](C)CCCN(C)C(=O)C=CC1=CC=C(C(=O)[O-])O1	REAL300004728177	1	51	0.0	-71.24	405.28	7.58	-63.66
CN(CCCN(C)C(=O)C=CC1=CC=C(C(=O)[O-])O1)CC[NH+](C)C	REAL300004728177	1	51	0.0	-72.59	405.79	7.75	-64.84
CN(C)CC[N@H+](C)CCCN(C)C(=O)[C@H]1CC[C@@H](C(=O)[O-])C1	REAL300004728178	0	53	0.0	-76.01	390.35	7.22	-68.79
CN(C)CC[N@@H+](C)CCCN(C)C(=O)[C@H]1CC[C@@H](C(=O)[O-])C1	REAL300004728178	1	53	0.0	-75.28	389.33	7.19	-68.09
CN(CCCN(C)C(=O)[C@H]1CC[C@@H](C(=O)[O-])C1)CC[NH+](C)C	REAL300004728178	1	53	0.0	-78.14	389.58	7.35	-70.79
CC1=CC=C(C(=O)N(C)CCC[N@@H+](C)CCN(C)C)C=C1C(=O)[O-]	REAL300004728179	0	53	0.0	-78.15	398.98	7.94	-70.21
CC1=CC=C(C(=O)N(C)CCC[N@H+](C)CCN(C)C)C=C1C(=O)[O-]	REAL300004728179	1	53	0.0	-80.02	397.88	7.95	-72.07
CC1=CC=C(C(=O)N(C)CCCN(C)CC[NH+](C)C)C=C1C(=O)[O-]	REAL300004728179	1	53	0.0	-81.29	398.27	8.11	-73.18
CN(C)CC[N@H+](C)CCCN(C)C(=O)C1=CN=CC(C(=O)[O-])=C1	REAL300004728180	0	49	0.0	-63.63	378.77	5.67	-57.96
CN(C)CC[N@@H+](C)CCCN(C)C(=O)C1=CN=CC(C(=O)[O-])=C1	REAL300004728180	1	49	0.0	-63.45	378.89	5.66	-57.79
CN(CCCN(C)C(=O)C1=CN=CC(C(=O)[O-])=C1)CC[NH+](C)C	REAL300004728180	1	49	0.0	-74.01	377.95	5.71	-68.30
CC1=NC=C(C(=O)[O-])C=C1C(=O)N(C)CCC[N@@H+](C)CCN(C)C	REAL300004728181	0	52	0.0	-68.13	398.13	6.31	-61.82
CC1=NC=C(C(=O)[O-])C=C1C(=O)N(C)CCC[N@H+](C)CCN(C)C	REAL300004728181	1	52	0.0	-68.14	398.24	6.30	-61.84
CC1=NC=C(C(=O)[O-])C=C1C(=O)N(C)CCCN(C)CC[NH+](C)C	REAL300004728181	1	52	0.0	-68.69	398.49	6.47	-62.22
CN(C)CC[N@H+](C)CCCN(C)C(=O)CN1C=CC(C(=O)[O-])=N1	REAL300004728182	0	50	0.0	-90.85	391.73	5.93	-84.92
CN(C)CC[N@@H+](C)CCCN(C)C(=O)CN1C=CC(C(=O)[O-])=N1	REAL300004728182	1	50	0.0	-90.98	391.85	5.93	-85.05
CN(CCCN(C)C(=O)CN1C=CC(C(=O)[O-])=N1)CC[NH+](C)C	REAL300004728182	1	50	0.0	-94.42	392.08	6.09	-88.33
CN(C)CC[N@H+](C)CCCN(C)C(=O)CCCN1C=CC(C(=O)[O-])=N1	REAL300004728183	0	56	0.0	-90.78	435.45	7.37	-83.41
CN(C)CC[N@@H+](C)CCCN(C)C(=O)CCCN1C=CC(C(=O)[O-])=N1	REAL300004728183	1	56	0.0	-91.46	435.33	7.36	-84.10
CN(CCCN(C)C(=O)CCCN1C=CC(C(=O)[O-])=N1)CC[NH+](C)C	REAL300004728183	1	56	0.0	-90.55	435.70	7.51	-83.04
CN(C)CC[N@H+](C)CCCN(C)C(=O)[C@H]1CC[C@@H](CCC(=O)[O-])O1	REAL300004728184	0	57	0.0	-78.66	426.80	7.64	-71.02
CN(C)CC[N@@H+](C)CCCN(C)C(=O)[C@H]1CC[C@@H](CCC(=O)[O-])O1	REAL300004728184	1	57	0.0	-79.56	426.68	7.63	-71.93
CN(CCCN(C)C(=O)[C@H]1CC[C@@H](CCC(=O)[O-])O1)CC[NH+](C)C	REAL300004728184	1	57	0.0	-80.86	427.05	7.80	-73.06
CN(C)CC[N@H+](C)CCCN(C)C(=O)CC[C@@H]1C[C@H](C(=O)[O-])CO1	REAL300004728185	0	57	0.0	-71.29	428.31	6.61	-64.68
CN(C)CC[N@@H+](C)CCCN(C)C(=O)CC[C@@H]1C[C@H](C(=O)[O-])CO1	REAL300004728185	1	57	0.0	-70.92	428.31	6.59	-64.33
CN(CCCN(C)C(=O)CC[C@@H]1C[C@H](C(=O)[O-])CO1)CC[NH+](C)C	REAL300004728185	1	57	0.0	-75.08	428.55	6.76	-68.32
CC1=C(C(=O)N(C)CCC[N@@H+](C)CCN(C)C)OC(C(=O)[O-])=C1	REAL300004728186	0	50	0.0	-66.10	386.92	6.92	-59.18
CC1=C(C(=O)N(C)CCC[N@H+](C)CCN(C)C)OC(C(=O)[O-])=C1	REAL300004728186	1	50	0.0	-66.09	386.92	6.92	-59.17
CC1=C(C(=O)N(C)CCCN(C)CC[NH+](C)C)OC(C(=O)[O-])=C1	REAL300004728186	1	50	0.0	-67.93	387.43	7.11	-60.82
CN(C)CC[N@H+](C)CCCN(C)C(=O)[C@@H]1C2C=CC(CC2)[C@@H]1C(=O)[O-]	REAL300004728187	0	58	0.0	-53.58	414.23	9.09	-44.49
CN(C)CC[N@@H+](C)CCCN(C)C(=O)[C@@H]1C2C=CC(CC2)[C@@H]1C(=O)[O-]	REAL300004728187	1	58	0.0	-53.42	404.94	8.86	-44.56
CN(CCCN(C)C(=O)[C@@H]1C2C=CC(CC2)[C@@H]1C(=O)[O-])CC[NH+](C)C	REAL300004728187	1	58	0.0	-72.01	414.47	9.26	-62.75
CC(C)C(C(=O)[O-])C(=O)N(C)CCC[N@H+](C)CCN(C)C	REAL300004728188	0	52	0.0	-63.45	382.48	6.63	-56.82
CC(C)C(C(=O)[O-])C(=O)N(C)CCC[N@@H+](C)CCN(C)C	REAL300004728188	1	52	0.0	-63.15	387.66	6.59	-56.56
CC(C)C(C(=O)[O-])C(=O)N(C)CCCN(C)CC[NH+](C)C	REAL300004728188	1	52	0.0	-71.28	387.45	6.84	-64.44
CN(C)CC[N@H+](C)CCCN(C)C(=O)[C@H]1CCCC[C@H]1C(=O)[O-]	REAL300004728189	0	56	0.0	-67.11	394.24	8.27	-58.84
CN(C)CC[N@@H+](C)CCCN(C)C(=O)[C@H]1CCCC[C@H]1C(=O)[O-]	REAL300004728189	1	56	0.0	-68.10	394.23	8.27	-59.83
CN(CCCN(C)C(=O)[C@H]1CCCC[C@H]1C(=O)[O-])CC[NH+](C)C	REAL300004728189	1	56	0.0	-79.10	394.47	8.41	-70.69
CN(C)CC[N@H+](C)CCCN(C)C(=O)C1(C(=O)[O-])CC1C1=CC=CC=C1	REAL300004728191	0	57	0.0	-71.12	431.85	9.37	-61.75
CN(C)CC[N@@H+](C)CCCN(C)C(=O)C1(C(=O)[O-])CC1C1=CC=CC=C1	REAL300004728191	1	57	0.0	-61.34	431.54	9.35	-51.99
CN(CCCN(C)C(=O)C1(C(=O)[O-])CC1C1=CC=CC=C1)CC[NH+](C)C	REAL300004728191	1	57	0.0	-72.39	430.36	9.44	-62.95
CN(C)CC[N@H+](C)CCCN(C)C(=O)C1=C(CC(=O)[O-])C2=CC=CC=C2N1	REAL300004728192	0	57	0.0	-76.49	433.46	8.79	-67.70
CN(C)CC[N@@H+](C)CCCN(C)C(=O)C1=C(CC(=O)[O-])C2=CC=CC=C2N1	REAL300004728192	1	57	0.0	-76.78	433.45	8.78	-68.00
CN(CCCN(C)C(=O)C1=C(CC(=O)[O-])C2=CC=CC=C2N1)CC[NH+](C)C	REAL300004728192	1	57	0.0	-80.87	441.59	8.29	-72.58
CN(C)CC[N@H+](C)CCCN(C)C(=O)CN1C=C(C(=O)[O-])C2=CC=CC=C21	REAL300004728193	0	57	0.0	-88.19	443.52	9.89	-78.30
CN(C)CC[N@@H+](C)CCCN(C)C(=O)CN1C=C(C(=O)[O-])C2=CC=CC=C21	REAL300004728193	1	57	0.0	-87.26	443.51	9.90	-77.36
CN(CCCN(C)C(=O)CN1C=C(C(=O)[O-])C2=CC=CC=C21)CC[NH+](C)C	REAL300004728193	1	57	0.0	-89.20	444.04	10.07	-79.13
CN(C)CC[N@H+](C)CCCN(C)C(=O)C1CC2(CC2C(=O)[O-])C1	REAL300004728194	0	54	0.0	-72.05	406.40	8.12	-63.93
CN(C)CC[N@@H+](C)CCCN(C)C(=O)C1CC2(CC2C(=O)[O-])C1	REAL300004728194	1	54	0.0	-75.70	405.28	8.05	-67.65
CN(CCCN(C)C(=O)C1CC2(CC2C(=O)[O-])C1)CC[NH+](C)C	REAL300004728194	1	54	0.0	-76.22	408.39	8.32	-67.90
CC(C)[C@@]1(C(=O)[O-])C[C@@H]1C(=O)N(C)CCC[N@H+](C)CCN(C)C	REAL300004728195	0	56	0.0	-71.95	415.41	8.67	-63.28
CC(C)[C@@]1(C(=O)[O-])C[C@@H]1C(=O)N(C)CCC[N@@H+](C)CCN(C)C	REAL300004728195	1	56	0.0	-75.95	415.40	8.97	-66.98
CC(C)[C@@]1(C(=O)[O-])C[C@@H]1C(=O)N(C)CCCN(C)CC[NH+](C)C	REAL300004728195	1	56	0.0	-84.35	415.66	8.83	-75.52
CC1=CC=C(C(=O)[O-])C=C1C(=O)N(C)CCC[N@@H+](C)CCN(C)C	REAL300004728196	0	53	0.0	-71.28	402.74	8.11	-63.17
CC1=CC=C(C(=O)[O-])C=C1C(=O)N(C)CCC[N@H+](C)CCN(C)C	REAL300004728196	1	53	0.0	-71.22	402.87	8.09	-63.13
CC1=CC=C(C(=O)[O-])C=C1C(=O)N(C)CCCN(C)CC[NH+](C)C	REAL300004728196	1	53	0.0	-72.38	403.82	8.21	-64.17
CN(C)CC[N@H+](C)CCCN(C)C(=O)C1CC(C)(C(=O)[O-])C1	REAL300004728197	0	53	0.0	-68.83	393.24	7.13	-61.70
CN(C)CC[N@@H+](C)CCCN(C)C(=O)C1CC(C)(C(=O)[O-])C1	REAL300004728197	1	53	0.0	-68.83	393.37	7.14	-61.69
CN(CCCN(C)C(=O)C1CC(C)(C(=O)[O-])C1)CC[NH+](C)C	REAL300004728197	1	53	0.0	-76.95	394.77	7.35	-69.60
CN(C)CC[N@H+](C)CCCN(C)C(=O)C1=C(C(=O)[O-])SC=C1	REAL300004728198	0	47	0.0	-68.94	373.05	7.42	-61.52
CN(C)CC[N@@H+](C)CCCN(C)C(=O)C1=C(C(=O)[O-])SC=C1	REAL300004728198	1	47	0.0	-69.55	373.05	7.41	-62.14
CN(CCCN(C)C(=O)C1=C(C(=O)[O-])SC=C1)CC[NH+](C)C	REAL300004728198	1	47	0.0	-78.51	372.84	7.54	-70.97
CN(C)CC[N@H+](C)CCCN(C)C(=O)C1=CC(C(=O)[O-])=NN1	REAL300004728199	0	47	0.0	-79.18	365.12	4.32	-74.86
CN(C)CC[N@@H+](C)CCCN(C)C(=O)C1=CC(C(=O)[O-])=NN1	REAL300004728199	1	47	0.0	-79.31	364.78	4.32	-74.99
CN(CCCN(C)C(=O)C1=CC(C(=O)[O-])=NN1)CC[NH+](C)C	REAL300004728199	1	47	0.0	-78.30	365.35	4.50	-73.80
CC1=C(C(=O)[O-])C=NC=C1C(=O)N(C)CCC[N@@H+](C)CCN(C)C	REAL300004728200	0	52	0.0	-70.09	392.84	6.18	-63.91
CC1=C(C(=O)[O-])C=NC=C1C(=O)N(C)CCC[N@H+](C)CCN(C)C	REAL300004728200	1	52	0.0	-70.43	392.84	6.18	-64.25
CC1=C(C(=O)[O-])C=NC=C1C(=O)N(C)CCCN(C)CC[NH+](C)C	REAL300004728200	1	52	0.0	-71.02	393.44	6.28	-64.74
CCCC(C(=O)[O-])C(=O)N(C)CCC[N@H+](C)CCN(C)C	REAL300004728201	0	52	0.0	-64.49	390.76	6.89	-57.60
CCCC(C(=O)[O-])C(=O)N(C)CCC[N@@H+](C)CCN(C)C	REAL300004728201	1	52	0.0	-64.21	390.89	6.91	-57.30
CCCC(C(=O)[O-])C(=O)N(C)CCCN(C)CC[NH+](C)C	REAL300004728201	1	52	0.0	-69.08	390.33	7.07	-62.01
CC1=CC(C(=O)[O-])=CC=C1C(=O)N(C)CCC[N@@H+](C)CCN(C)C	REAL300004728202	0	53	0.0	-74.54	402.98	8.05	-66.49
CC1=CC(C(=O)[O-])=CC=C1C(=O)N(C)CCC[N@H+](C)CCN(C)C	REAL300004728202	1	53	0.0	-74.63	402.96	8.12	-66.51
CC1=CC(C(=O)[O-])=CC=C1C(=O)N(C)CCCN(C)CC[NH+](C)C	REAL300004728202	1	53	0.0	-73.91	403.22	8.21	-65.70
CN(C)CC[N@H+](C)CCCN(C)C(=O)C1=CC=C(C(=O)[O-])C=C1Cl	REAL300004728203	0	50	0.0	-72.58	394.74	7.91	-64.67
CN(C)CC[N@@H+](C)CCCN(C)C(=O)C1=CC=C(C(=O)[O-])C=C1Cl	REAL300004728203	1	50	0.0	-72.87	394.75	7.91	-64.96
CN(CCCN(C)C(=O)C1=CC=C(C(=O)[O-])C=C1Cl)CC[NH+](C)C	REAL300004728203	1	50	0.0	-71.10	400.18	8.11	-62.99
CN(C)CC[N@H+](C)CCCN(C)C(=O)C1CC2(CC(C(=O)[O-])C2)C1	REAL300004728204	0	57	0.0	-75.48	426.31	8.66	-66.82
CN(C)CC[N@@H+](C)CCCN(C)C(=O)C1CC2(CC(C(=O)[O-])C2)C1	REAL300004728204	1	57	0.0	-74.63	425.33	8.61	-66.02
CN(CCCN(C)C(=O)C1CC2(CC(C(=O)[O-])C2)C1)CC[NH+](C)C	REAL300004728204	1	57	0.0	-75.11	425.57	8.78	-66.33
COC1=CC(C(=O)[O-])=NC(C(=O)N(C)CCC[N@H+](C)CCN(C)C)=C1	REAL300004728205	0	53	0.0	-63.39	411.12	5.95	-57.44
COC1=CC(C(=O)[O-])=NC(C(=O)N(C)CCC[N@@H+](C)CCN(C)C)=C1	REAL300004728205	1	53	0.0	-61.85	410.48	5.99	-55.86
COC1=CC(C(=O)[O-])=NC(C(=O)N(C)CCCN(C)CC[NH+](C)C)=C1	REAL300004728205	1	53	0.0	-66.38	410.73	6.16	-60.22
CN(C)CC[N@H+](C)CCCN(C)C(=O)C1=CC=C(C(=O)[O-])N1C	REAL300004728206	0	51	0.0	-74.52	383.26	6.70	-67.82
CN(C)CC[N@@H+](C)CCCN(C)C(=O)C1=CC=C(C(=O)[O-])N1C	REAL300004728206	1	51	0.0	-74.79	383.38	6.69	-68.10
CN(CCCN(C)C(=O)C1=CC=C(C(=O)[O-])N1C)CC[NH+](C)C	REAL300004728206	1	51	0.0	-74.48	383.88	6.87	-67.61
CN(C)CC[N@H+](C)CCCN(C)C(=O)C1(C(=O)[O-])CC=CC1	REAL300004728207	0	51	0.0	-55.79	372.83	6.82	-48.97
CN(C)CC[N@@H+](C)CCCN(C)C(=O)C1(C(=O)[O-])CC=CC1	REAL300004728207	1	51	0.0	-55.58	372.83	6.80	-48.78
CN(CCCN(C)C(=O)C1(C(=O)[O-])CC=CC1)CC[NH+](C)C	REAL300004728207	1	51	0.0	-66.73	374.31	7.04	-59.69
CN(C)CC[N@H+](C)CCCN(C)C(=O)C1=CC=C(CCC(=O)[O-])C=C1	REAL300004728208	0	56	0.0	-72.76	425.33	8.99	-63.77
CN(C)CC[N@@H+](C)CCCN(C)C(=O)C1=CC=C(CCC(=O)[O-])C=C1	REAL300004728208	1	56	0.0	-72.77	425.46	9.00	-63.77
CN(CCCN(C)C(=O)C1=CC=C(CCC(=O)[O-])C=C1)CC[NH+](C)C	REAL300004728208	1	56	0.0	-72.65	426.41	9.18	-63.47
CC1=NNC(C(=O)N(C)CCC[N@@H+](C)CCN(C)C)=C1C(=O)[O-]	REAL300004728209	0	50	0.0	-74.05	377.11	5.74	-68.31
CC1=NNC(C(=O)N(C)CCC[N@H+](C)CCN(C)C)=C1C(=O)[O-]	REAL300004728209	1	50	0.0	-67.41	387.97	4.39	-63.02
CC1=C(C(=O)[O-])C(C(=O)N(C)CCC[N@@H+](C)CCN(C)C)=NN1	REAL300004728209	1	50	0.0	-74.76	381.53	6.01	-68.75
CC1=C(C(=O)[O-])C(C(=O)N(C)CCC[N@H+](C)CCN(C)C)=NN1	REAL300004728209	1	50	0.0	-74.51	380.71	6.03	-68.48
CC1=NNC(C(=O)N(C)CCCN(C)CC[NH+](C)C)=C1C(=O)[O-]	REAL300004728209	1	50	0.0	-69.76	388.22	4.54	-65.22
CC1=C(C(=O)[O-])C(C(=O)N(C)CCCN(C)CC[NH+](C)C)=NN1	REAL300004728209	1	50	0.0	-80.63	381.22	6.18	-74.45
CN(C)CC[N@H+](C)CCCN(C)C(=O)CC1(CC(=O)[O-])CC1	REAL300004728210	0	53	0.0	-61.59	397.04	7.56	-54.03
CN(C)CC[N@@H+](C)CCCN(C)C(=O)CC1(CC(=O)[O-])CC1	REAL300004728210	1	53	0.0	-60.87	397.16	7.57	-53.30
CN(CCCN(C)C(=O)CC1(CC(=O)[O-])CC1)CC[NH+](C)C	REAL300004728210	1	53	0.0	-73.29	397.67	7.73	-65.56
CN(C)CC[N@H+](C)CCCN(C)C(=O)C1CC2(C1)C(C(=O)[O-])C2(F)F	REAL300004728211	0	54	0.0	-73.13	418.16	8.24	-64.89
CN(C)CC[N@@H+](C)CCCN(C)C(=O)C1CC2(C1)C(C(=O)[O-])C2(F)F	REAL300004728211	1	54	0.0	-70.19	418.01	8.22	-61.97
CN(CCCN(C)C(=O)C1CC2(C1)C(C(=O)[O-])C2(F)F)CC[NH+](C)C	REAL300004728211	1	54	0.0	-76.90	414.37	9.09	-67.81
CN(C)CC[N@H+](C)CCCN(C)C(=O)C1=CSC(C(=O)[O-])=N1	REAL300004728212	0	46	0.0	-63.00	373.08	5.50	-57.50
CN(C)CC[N@@H+](C)CCCN(C)C(=O)C1=CSC(C(=O)[O-])=N1	REAL300004728212	1	46	0.0	-62.94	373.08	5.50	-57.44
CN(CCCN(C)C(=O)C1=CSC(C(=O)[O-])=N1)CC[NH+](C)C	REAL300004728212	1	46	0.0	-66.31	373.31	5.68	-60.63
CC1=C(C(=O)N(C)CCC[N@@H+](C)CCN(C)C)C=C(C(=O)[O-])S1	REAL300004728213	0	50	0.0	-66.97	394.18	7.30	-59.67
CC1=C(C(=O)N(C)CCC[N@H+](C)CCN(C)C)C=C(C(=O)[O-])S1	REAL300004728213	1	50	0.0	-66.89	394.30	7.31	-59.58
CC1=C(C(=O)N(C)CCCN(C)CC[NH+](C)C)C=C(C(=O)[O-])S1	REAL300004728213	1	50	0.0	-70.60	394.76	7.45	-63.15
CN(C)CC[N@H+](C)CCCN(C)C(=O)C1=CC2=C(SC(C(=O)[O-])=C2)S1	REAL300004728214	0	50	0.0	-78.54	410.83	7.89	-70.65
CN(C)CC[N@@H+](C)CCCN(C)C(=O)C1=CC2=C(SC(C(=O)[O-])=C2)S1	REAL300004728214	1	50	0.0	-78.81	410.84	7.89	-70.92
CN(CCCN(C)C(=O)C1=CC2=C(SC(C(=O)[O-])=C2)S1)CC[NH+](C)C	REAL300004728214	1	50	0.0	-77.24	410.88	8.03	-69.21
COC1=CC(C(=O)[O-])=C(Cl)C(C(=O)N(C)CCC[N@H+](C)CCN(C)C)=C1	REAL300004728215	0	54	0.0	-74.73	419.97	7.09	-67.64
COC1=CC(C(=O)[O-])=C(Cl)C(C(=O)N(C)CCC[N@@H+](C)CCN(C)C)=C1	REAL300004728215	1	54	0.0	-74.47	419.97	7.08	-67.39
COC1=CC(C(=O)[O-])=C(Cl)C(C(=O)N(C)CCCN(C)CC[NH+](C)C)=C1	REAL300004728215	1	54	0.0	-78.03	420.21	7.27	-70.76
CC1=C(C(=O)[O-])C=CC(F)=C1C(=O)N(C)CCC[N@@H+](C)CCN(C)C	REAL300004728216	0	53	0.0	-64.92	409.94	8.06	-56.86
CC1=C(C(=O)[O-])C=CC(F)=C1C(=O)N(C)CCC[N@H+](C)CCN(C)C	REAL300004728216	1	53	0.0	-64.52	409.94	8.06	-56.46
CC1=C(C(=O)[O-])C=CC(F)=C1C(=O)N(C)CCCN(C)CC[NH+](C)C	REAL300004728216	1	53	0.0	-67.17	410.18	8.21	-58.96
CN(C)CC[N@H+](C)CCCN(C)C(=O)C1=CC2=C(C(=O)[O-])C=CC=C2S1	REAL300004728217	0	53	0.0	-83.56	416.17	8.62	-74.94
CN(C)CC[N@@H+](C)CCCN(C)C(=O)C1=CC2=C(C(=O)[O-])C=CC=C2S1	REAL300004728217	1	53	0.0	-84.19	416.16	8.60	-75.59
CN(CCCN(C)C(=O)C1=CC2=C(C(=O)[O-])C=CC=C2S1)CC[NH+](C)C	REAL300004728217	1	53	0.0	-85.44	416.23	8.74	-76.70
CN(C)CC[N@H+](C)CCCN(C)C(=O)CCC1=CC=CN=C1C(=O)[O-]	REAL300004728218	0	55	0.0	-77.73	418.90	7.27	-70.46
CN(C)CC[N@@H+](C)CCCN(C)C(=O)CCC1=CC=CN=C1C(=O)[O-]	REAL300004728218	1	55	0.0	-70.31	419.06	7.27	-63.04
CN(CCCN(C)C(=O)CCC1=CC=CN=C1C(=O)[O-])CC[NH+](C)C	REAL300004728218	1	55	0.0	-80.26	419.15	7.44	-72.82
CN(C)CC[N@H+](C)CCCN(C)C(=O)C12CC(C(=O)[O-])(C1)CO2	REAL300004728219	0	52	0.0	-68.37	392.88	5.75	-62.62
CN(C)CC[N@@H+](C)CCCN(C)C(=O)C12CC(C(=O)[O-])(C1)CO2	REAL300004728219	1	52	0.0	-68.53	393.45	5.70	-62.83
CN(CCCN(C)C(=O)C12CC(C(=O)[O-])(C1)CO2)CC[NH+](C)C	REAL300004728219	1	52	0.0	-69.41	393.69	5.85	-63.56
CN(C)CC[N@H+](C)CCCN(C)C(=O)/C=C/C1=CC=C(C(=O)[O-])C=C1	REAL300004728220	0	54	0.0	-77.13	419.46	9.01	-68.12
CN(C)CC[N@@H+](C)CCCN(C)C(=O)/C=C/C1=CC=C(C(=O)[O-])C=C1	REAL300004728220	1	54	0.0	-77.03	419.19	8.97	-68.06
CN(CCCN(C)C(=O)/C=C/C1=CC=C(C(=O)[O-])C=C1)CC[NH+](C)C	REAL300004728220	1	54	0.0	-77.12	419.71	9.15	-67.97
CN(C)CC[N@H+](C)CCCN(C)C(=O)C1(C(=O)[O-])CC2(CCC2)C1	REAL300004728221	0	57	0.0	-53.41	409.41	8.05	-45.36
CN(C)CC[N@@H+](C)CCCN(C)C(=O)C1(C(=O)[O-])CC2(CCC2)C1	REAL300004728221	1	57	0.0	-53.26	409.41	8.05	-45.21
CN(CCCN(C)C(=O)C1(C(=O)[O-])CC2(CCC2)C1)CC[NH+](C)C	REAL300004728221	1	57	0.0	-68.92	415.64	8.32	-60.60
CN(C)CC[N@H+](C)CCCN(C)C(=O)C1=C(C(=O)[O-])C=NN1C	REAL300004728222	0	50	0.0	-75.12	392.76	5.21	-69.91
CN(C)CC[N@@H+](C)CCCN(C)C(=O)C1=C(C(=O)[O-])C=NN1C	REAL300004728222	1	50	0.0	-75.14	392.76	5.21	-69.93
CN(CCCN(C)C(=O)C1=C(C(=O)[O-])C=NN1C)CC[NH+](C)C	REAL300004728222	1	50	0.0	-74.42	392.93	5.30	-69.12
CN(C)CC[N@H+](C)CCCN(C)C(=O)C1=CC2=C(N1)C(C(=O)[O-])=CS2	REAL300004728223	0	51	0.0	-67.72	406.05	7.09	-60.63
CN(C)CC[N@@H+](C)CCCN(C)C(=O)C1=CC2=C(N1)C(C(=O)[O-])=CS2	REAL300004728223	1	51	0.0	-68.73	406.40	7.10	-61.63
CN(CCCN(C)C(=O)C1=CC2=C(N1)C(C(=O)[O-])=CS2)CC[NH+](C)C	REAL300004728223	1	51	0.0	-70.31	406.63	7.25	-63.06
CN(C)CC[N@H+](C)CCCN(C)C(=O)C1=CC2=C(C=C(C(=O)[O-])S2)N1	REAL300004728224	0	51	0.0	-76.78	406.25	7.20	-69.58
CN(C)CC[N@@H+](C)CCCN(C)C(=O)C1=CC2=C(C=C(C(=O)[O-])S2)N1	REAL300004728224	1	51	0.0	-76.44	406.25	7.21	-69.23
CN(CCCN(C)C(=O)C1=CC2=C(C=C(C(=O)[O-])S2)N1)CC[NH+](C)C	REAL300004728224	1	51	0.0	-74.99	406.84	7.36	-67.63
CN(C)CC[N@H+](C)CCCN(C)C(=O)C1=CC2=C(N1)C(C(=O)[O-])=CO2	REAL300004728225	0	51	0.0	-69.13	397.39	6.22	-62.91
CN(C)CC[N@@H+](C)CCCN(C)C(=O)C1=CC2=C(N1)C(C(=O)[O-])=CO2	REAL300004728225	1	51	0.0	-69.13	397.39	6.21	-62.92
CN(CCCN(C)C(=O)C1=CC2=C(N1)C(C(=O)[O-])=CO2)CC[NH+](C)C	REAL300004728225	1	51	0.0	-70.74	397.97	6.39	-64.35
CC1=C(C(=O)[O-])C=CC=C1C(=O)N(C)CCC[N@@H+](C)CCN(C)C	REAL300004728226	0	53	0.0	-74.33	397.78	7.96	-66.37
CC1=C(C(=O)[O-])C=CC=C1C(=O)N(C)CCC[N@H+](C)CCN(C)C	REAL300004728226	1	53	0.0	-73.91	397.78	7.94	-65.97
CC1=C(C(=O)[O-])C=CC=C1C(=O)N(C)CCCN(C)CC[NH+](C)C	REAL300004728226	1	53	0.0	-76.18	398.02	8.11	-68.07
CN(C)CC[N@H+](C)CCCN(C)C(=O)C=CC1=CC=C(C(=O)[O-])N=C1	REAL300004728227	0	53	0.0	-78.82	414.85	7.19	-71.63
CN(C)CC[N@@H+](C)CCCN(C)C(=O)C=CC1=CC=C(C(=O)[O-])N=C1	REAL300004728227	1	53	0.0	-78.65	414.97	7.20	-71.45
CN(CCCN(C)C(=O)C=CC1=CC=C(C(=O)[O-])N=C1)CC[NH+](C)C	REAL300004728227	1	53	0.0	-78.94	415.48	7.39	-71.55
C=C1CCC1(C(=O)[O-])C(=O)N(C)CCC[N@@H+](C)CCN(C)C	REAL300004728228	0	51	0.0	-57.04	376.37	6.61	-50.43
C=C1CCC1(C(=O)[O-])C(=O)N(C)CCC[N@H+](C)CCN(C)C	REAL300004728228	1	51	0.0	-56.96	373.89	6.53	-50.43
C=C1CCC1(C(=O)[O-])C(=O)N(C)CCCN(C)CC[NH+](C)C	REAL300004728228	1	51	0.0	-67.66	378.43	6.86	-60.80
CN(C)CC[N@H+](C)CCCN(C)C(=O)C1=CC(C(=O)[O-])=CS1	REAL300004728229	0	47	0.0	-82.11	374.04	6.34	-75.77
CN(C)CC[N@@H+](C)CCCN(C)C(=O)C1=CC(C(=O)[O-])=CS1	REAL300004728229	1	47	0.0	-82.38	373.71	6.33	-76.05
CN(CCCN(C)C(=O)C1=CC(C(=O)[O-])=CS1)CC[NH+](C)C	REAL300004728229	1	47	0.0	-81.79	374.28	6.50	-75.29
CN(C)CC[N@H+](C)CCCN(C)C(=O)[C@@H]1[C@H]2CC[C@H](O2)[C@@H]1C(=O)[O-]	REAL300004728230	0	55	0.0	-56.55	405.67	5.89	-50.66
CN(C)CC[N@@H+](C)CCCN(C)C(=O)[C@@H]1[C@H]2CC[C@H](O2)[C@@H]1C(=O)[O-]	REAL300004728230	1	55	0.0	-71.10	405.29	6.14	-64.96
CN(CCCN(C)C(=O)[C@@H]1[C@H]2CC[C@H](O2)[C@@H]1C(=O)[O-])CC[NH+](C)C	REAL300004728230	1	55	0.0	-76.13	403.99	6.74	-69.39
CN(C)CC[N@H+](C)CCCN(C)C(=O)C1=CC=CC2=C(C(=O)[O-])C=CC=C12	REAL300004728231	0	56	0.0	-78.18	423.18	9.52	-68.66
CN(C)CC[N@@H+](C)CCCN(C)C(=O)C1=CC=CC2=C(C(=O)[O-])C=CC=C12	REAL300004728231	1	56	0.0	-78.03	423.04	9.53	-68.50
CN(CCCN(C)C(=O)C1=CC=CC2=C(C(=O)[O-])C=CC=C12)CC[NH+](C)C	REAL300004728231	1	56	0.0	-76.96	423.28	9.71	-67.25
CC(C)[C@]1(C(=O)N(C)CCC[N@H+](C)CCN(C)C)C[C@H]1C(=O)[O-]	REAL300004728232	0	56	0.0	-66.71	408.11	7.41	-59.30
CC(C)[C@]1(C(=O)N(C)CCC[N@@H+](C)CCN(C)C)C[C@H]1C(=O)[O-]	REAL300004728232	1	56	0.0	-65.83	407.16	7.49	-58.34
CC(C)[C@]1(C(=O)N(C)CCCN(C)CC[NH+](C)C)C[C@H]1C(=O)[O-]	REAL300004728232	1	56	0.0	-72.45	407.40	7.65	-64.80
CC1=CC(C(=O)[O-])=CC=C1CC(=O)N(C)CCC[N@@H+](C)CCN(C)C	REAL300004728233	0	56	0.0	-83.07	426.87	8.97	-74.10
CC1=CC(C(=O)[O-])=CC=C1CC(=O)N(C)CCC[N@H+](C)CCN(C)C	REAL300004728233	1	56	0.0	-82.54	426.89	8.95	-73.59
CC1=CC(C(=O)[O-])=CC=C1CC(=O)N(C)CCCN(C)CC[NH+](C)C	REAL300004728233	1	56	0.0	-83.05	427.79	9.17	-73.88
CN(C)CC[N@H+](C)CCCN(C)C(=O)CC1=CC(C(=O)[O-])=CS1	REAL300004728234	0	50	0.0	-81.09	401.99	7.64	-73.45
CN(C)CC[N@@H+](C)CCCN(C)C(=O)CC1=CC(C(=O)[O-])=CS1	REAL300004728234	1	50	0.0	-80.66	401.72	7.61	-73.05
CN(CCCN(C)C(=O)CC1=CC(C(=O)[O-])=CS1)CC[NH+](C)C	REAL300004728234	1	50	0.0	-81.35	402.23	7.81	-73.54
CN(C)CC[N@H+](C)CCCN(C)C(=O)CC1=CC=C(C(=O)[O-])C(F)=C1	REAL300004728235	0	53	0.0	-85.43	414.98	8.55	-76.88
CN(C)CC[N@@H+](C)CCCN(C)C(=O)CC1=CC=C(C(=O)[O-])C(F)=C1	REAL300004728235	1	53	0.0	-84.62	414.99	8.54	-76.08
CN(CCCN(C)C(=O)CC1=CC=C(C(=O)[O-])C(F)=C1)CC[NH+](C)C	REAL300004728235	1	53	0.0	-84.49	415.23	8.69	-75.80
CN(C)CC[N@H+](C)CCCN(C)C(=O)[C@H]1[C@@H](C(=O)[O-])C1(C)C	REAL300004728236	0	53	0.0	-59.26	392.33	7.33	-51.93
CN(C)CC[N@@H+](C)CCCN(C)C(=O)[C@H]1[C@@H](C(=O)[O-])C1(C)C	REAL300004728236	1	53	0.0	-58.64	391.35	7.33	-51.31
CN(CCCN(C)C(=O)[C@H]1[C@@H](C(=O)[O-])C1(C)C)CC[NH+](C)C	REAL300004728236	1	53	0.0	-75.09	391.58	7.48	-67.61
CN(C)CC[N@H+](C)CCCN(C)C(=O)C1=C2CCCCC2=C(C(=O)[O-])S1	REAL300004728237	0	57	0.0	-73.86	429.72	8.85	-65.01
CN(C)CC[N@@H+](C)CCCN(C)C(=O)C1=C2CCCCC2=C(C(=O)[O-])S1	REAL300004728237	1	57	0.0	-73.72	429.70	8.86	-64.86
CN(CCCN(C)C(=O)C1=C2CCCCC2=C(C(=O)[O-])S1)CC[NH+](C)C	REAL300004728237	1	57	0.0	-73.70	429.96	9.01	-64.69
CN(C)CC[N@H+](C)CCCN(C)C(=O)C12CCC(C(=O)[O-])(CC1)CC2	REAL300004728238	0	60	0.0	-76.24	420.16	8.18	-68.06
CN(C)CC[N@@H+](C)CCCN(C)C(=O)C12CCC(C(=O)[O-])(CC1)CC2	REAL300004728238	1	60	0.0	-76.15	420.16	8.18	-67.97
CN(CCCN(C)C(=O)C12CCC(C(=O)[O-])(CC1)CC2)CC[NH+](C)C	REAL300004728238	1	60	0.0	-74.88	420.39	8.32	-66.56
COCCCOC1=CC=C(NC(=O)C[N@@H+]2CCCC(C(=O)[O-])C2)C=C1OC	REAL300004728314	0	55	0.0	-55.51	426.02	7.26	-48.25
COCCCOC1=CC=C(NC(=O)C[N@H+]2CCCC(C(=O)[O-])C2)C=C1OC	REAL300004728314	1	55	0.0	-54.53	420.53	7.30	-47.23
O=C([O-])C1=CC=C(C(=O)N2CCC(CCC[NH+]3CCCC3)CC2)C=C1	REAL300004728360	0	53	0.0	-72.44	397.65	11.50	-60.94
O=C([O-])COC1=CC=CC(C(=O)N2CCC(CCC[NH+]3CCCC3)CC2)=C1	REAL300004728361	0	57	0.0	-80.28	428.65	11.79	-68.49
O=C([O-])C1=CC=CC(C(=O)N2CCC(CCC[NH+]3CCCC3)CC2)=C1	REAL300004728362	0	53	0.0	-83.95	395.86	11.44	-72.51
O=C([O-])C1=CC=C(C(=O)N2CCC(CCC[NH+]3CCCC3)CC2)S1	REAL300004728363	0	50	0.0	-69.33	388.61	10.62	-58.71
O=C([O-])C1=CC=CC(C(=O)N2CCC(CCC[NH+]3CCCC3)CC2)=N1	REAL300004728364	0	52	0.0	-62.76	392.84	10.51	-52.25
O=C([O-])C1=CC=C(CCC(=O)N2CCC(CCC[NH+]3CCCC3)CC2)C=C1	REAL300004728365	0	59	0.0	-78.12	443.22	13.33	-64.79
O=C([O-])C1=CC(C(=O)N2CCC(CCC[NH+]3CCCC3)CC2)=CC=N1	REAL300004728366	0	52	0.0	-85.37	391.84	9.70	-75.67
O=C([O-])C1=CC=C(C=CC(=O)N2CCC(CCC[NH+]3CCCC3)CC2)C=C1	REAL300004728367	0	57	0.0	-78.07	430.58	13.00	-65.07
O=C([O-])C1=CC(C(=O)N2CCC(CCC[NH+]3CCCC3)CC2)=CC([N+](=O)[O-])=C1	REAL300004728368	0	55	0.0	-64.59	424.05	12.10	-52.49
O=C([O-])C1=CC(C(=O)N2CCC(CCC[NH+]3CCCC3)CC2)=CC([N+](=O)[O-])=C1	REAL300004728369	0	55	0.0	-64.59	424.05	12.10	-52.49
O=C([O-])C1=CC=C(C(=O)N2CCC(CCC[NH+]3CCCC3)CC2)O1	REAL300004728370	0	50	0.0	-67.74	380.75	10.20	-57.54
O=C([O-])C1=CC=CC=C1CCC(=O)N1CCC(CCC[NH+]2CCCC2)CC1	REAL300004728371	0	59	0.0	-78.30	434.28	13.06	-65.24
O=C([O-])C1=CC=CC(CC(=O)N2CCC(CCC[NH+]3CCCC3)CC2)=C1	REAL300004728372	0	56	0.0	-87.94	421.82	12.51	-75.43
O=C([O-])C1(C(=O)N2CCC(CCC[NH+]3CCCC3)CC2)CC1	REAL300004728373	0	50	0.0	-67.02	368.95	9.99	-57.03
O=C([O-])C1(C(=O)N2CCC(CCC[NH+]3CCCC3)CC2)CC1	REAL300004728374	0	50	0.0	-67.02	368.95	9.99	-57.03
O=C([O-])C1CCCC(C(=O)N2CCC(CCC[NH+]3CCCC3)CC2)C1	REAL300004728375	0	59	0.0	-81.54	421.50	11.88	-69.66
O=C([O-])C1=CC=C(C(=O)N2CCC(CCC[NH+]3CCCC3)CC2)C=N1	REAL300004728376	0	52	0.0	-72.71	393.34	9.62	-63.09
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CC(C(=O)[O-])C(=O)N1CCC(CCC[NH+]2CCOCC2)CC1	REAL300004728591	0	50	0.0	-83.71	365.75	8.64	-75.07
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O=C([O-])C1=CC=C(C=CC(=O)N2CCC(CCC[NH+]3CCOCC3)CC2)C=N1	REAL300004728598	0	57	0.0	-82.77	433.29	9.51	-73.26
C=C1CCC1(C(=O)[O-])C(=O)N1CCC(CCC[NH+]2CCOCC2)CC1	REAL300004728599	0	55	0.0	-76.01	398.07	9.00	-67.01
O=C([O-])C1=CSC(C(=O)N2CCC(CCC[NH+]3CCOCC3)CC2)=C1	REAL300004728600	0	51	0.0	-84.98	394.54	8.74	-76.24
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CC1=CC(C(=O)[O-])=CC=C1CC(=O)N1CCC(CCC[NH+]2CCOCC2)CC1	REAL300004728603	0	60	0.0	-92.67	445.50	11.26	-81.41
O=C([O-])C1=CSC(CC(=O)N2CCC(CCC[NH+]3CCOCC3)CC2)=C1	REAL300004728604	0	54	0.0	-88.33	420.31	9.94	-78.39
O=C([O-])C1=CC=C(CC(=O)N2CCC(CCC[NH+]3CCOCC3)CC2)C=C1F	REAL300004728605	0	57	0.0	-94.15	433.31	10.84	-83.31
CC1(C)[C@H](C(=O)[O-])[C@@H]1C(=O)N1CCC(CCC[NH+]2CCOCC2)CC1	REAL300004728606	0	57	0.0	-84.48	410.01	9.62	-74.86
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COCC[N@H+](C)CCCC1CCN(C(=O)C2=CC=C(C(=O)[O-])C=C2)CC1	REAL300004728608	0	56	0.0	-73.16	419.71	10.12	-63.04
COCC[N@@H+](C)CCCC1CCN(C(=O)C2=CC=C(C(=O)[O-])C=C2)CC1	REAL300004728608	1	56	0.0	-73.64	422.02	10.19	-63.45
COCC[N@H+](C)CCCC1CCN(C(=O)C2=CC=CC(OCC(=O)[O-])=C2)CC1	REAL300004728609	0	60	0.0	-66.68	450.78	10.41	-56.27
COCC[N@@H+](C)CCCC1CCN(C(=O)C2=CC=CC(OCC(=O)[O-])=C2)CC1	REAL300004728609	1	60	0.0	-68.89	452.53	10.45	-58.44
COCC[N@H+](C)CCCC1CCN(C(=O)C2=CC=CC(C(=O)[O-])=C2)CC1	REAL300004728610	0	56	0.0	-84.27	419.05	10.10	-74.17
COCC[N@@H+](C)CCCC1CCN(C(=O)C2=CC=CC(C(=O)[O-])=C2)CC1	REAL300004728610	1	56	0.0	-85.13	420.24	10.11	-75.02
COCC[N@H+](C)CCCC1CCN(C(=O)C2=CC=C(C(=O)[O-])S2)CC1	REAL300004728611	0	53	0.0	-73.05	411.78	9.19	-63.86
COCC[N@@H+](C)CCCC1CCN(C(=O)C2=CC=C(C(=O)[O-])S2)CC1	REAL300004728611	1	53	0.0	-72.19	412.91	9.29	-62.90
COCC[N@H+](C)CCCC1CCN(C(=O)C2=CC=CC(C(=O)[O-])=N2)CC1	REAL300004728612	0	55	0.0	-62.89	417.12	9.24	-53.65
COCC[N@@H+](C)CCCC1CCN(C(=O)C2=CC=CC(C(=O)[O-])=N2)CC1	REAL300004728612	1	55	0.0	-64.55	417.22	9.19	-55.36
COCC[N@H+](C)CCCC1CCN(C(=O)CCC2=CC=C(C(=O)[O-])C=C2)CC1	REAL300004728613	0	62	0.0	-78.31	467.61	12.00	-66.31
COCC[N@@H+](C)CCCC1CCN(C(=O)CCC2=CC=C(C(=O)[O-])C=C2)CC1	REAL300004728613	1	62	0.0	-79.13	467.62	12.00	-67.13
COCC[N@H+](C)CCCC1CCN(C(=O)C2=CC=NC(C(=O)[O-])=C2)CC1	REAL300004728614	0	55	0.0	-86.35	415.67	8.37	-77.98
COCC[N@@H+](C)CCCC1CCN(C(=O)C2=CC=NC(C(=O)[O-])=C2)CC1	REAL300004728614	1	55	0.0	-86.38	417.17	8.40	-77.98
COCC[N@H+](C)CCCC1CCN(C(=O)C=CC2=CC=C(C(=O)[O-])C=C2)CC1	REAL300004728615	0	60	0.0	-78.42	454.85	11.71	-66.71
COCC[N@@H+](C)CCCC1CCN(C(=O)C=CC2=CC=C(C(=O)[O-])C=C2)CC1	REAL300004728615	1	60	0.0	-79.11	454.99	11.70	-67.41
COCC[N@H+](C)CCCC1CCN(C(=O)C2=CC=C(C(=O)[O-])O2)CC1	REAL300004728616	0	53	0.0	-64.07	404.70	8.74	-55.33
COCC[N@@H+](C)CCCC1CCN(C(=O)C2=CC=C(C(=O)[O-])O2)CC1	REAL300004728616	1	53	0.0	-64.74	405.13	8.87	-55.87
COCC[N@H+](C)CCCC1CCN(C(=O)CCC2=CC=CC=C2C(=O)[O-])CC1	REAL300004728617	0	62	0.0	-75.21	458.92	11.76	-63.45
COCC[N@@H+](C)CCCC1CCN(C(=O)CCC2=CC=CC=C2C(=O)[O-])CC1	REAL300004728617	1	62	0.0	-77.16	459.02	11.74	-65.42
COCC[N@H+](C)CCCC1CCN(C(=O)CC2=CC=CC(C(=O)[O-])=C2)CC1	REAL300004728618	0	59	0.0	-85.60	446.18	11.20	-74.40
COCC[N@@H+](C)CCCC1CCN(C(=O)CC2=CC=CC(C(=O)[O-])=C2)CC1	REAL300004728618	1	59	0.0	-86.41	446.23	11.19	-75.22
COCC[N@H+](C)CCCC1CCN(C(=O)C2(C(=O)[O-])CC2)CC1	REAL300004728619	0	53	0.0	-71.27	395.64	8.66	-62.61
COCC[N@@H+](C)CCCC1CCN(C(=O)C2(C(=O)[O-])CC2)CC1	REAL300004728619	1	53	0.0	-69.76	395.62	8.67	-61.09
COCC[N@H+](C)CCCC1CCN(C(=O)C2(C(=O)[O-])CC2)CC1	REAL300004728620	0	53	0.0	-71.27	395.64	8.66	-62.61
COCC[N@@H+](C)CCCC1CCN(C(=O)C2(C(=O)[O-])CC2)CC1	REAL300004728620	1	53	0.0	-69.76	395.62	8.67	-61.09
COCC[N@H+](C)CCCC1CCN(C(=O)C2CCCC(C(=O)[O-])C2)CC1	REAL300004728621	0	62	0.0	-82.53	443.33	10.43	-72.10
COCC[N@@H+](C)CCCC1CCN(C(=O)C2CCCC(C(=O)[O-])C2)CC1	REAL300004728621	1	62	0.0	-82.76	445.87	10.56	-72.20
COCC[N@H+](C)CCCC1CCN(C(=O)C2=CC=C(C(=O)[O-])N=C2)CC1	REAL300004728622	0	55	0.0	-72.74	414.87	8.22	-64.52
COCC[N@@H+](C)CCCC1CCN(C(=O)C2=CC=C(C(=O)[O-])N=C2)CC1	REAL300004728622	1	55	0.0	-74.05	417.74	8.30	-65.75
COCC[N@H+](C)CCCC1CCN(C(=O)C2=CC=C(C(=O)[O-])C=N2)CC1	REAL300004728623	0	55	0.0	-66.17	416.31	9.16	-57.01
COCC[N@@H+](C)CCCC1CCN(C(=O)C2=CC=C(C(=O)[O-])C=N2)CC1	REAL300004728623	1	55	0.0	-67.85	416.03	9.26	-58.59
COCC[N@H+](C)CCCC1CCN(C(=O)CC(C)(C)CC(=O)[O-])CC1	REAL300004728624	0	61	0.0	-74.52	430.70	9.95	-64.57
COCC[N@@H+](C)CCCC1CCN(C(=O)CC(C)(C)CC(=O)[O-])CC1	REAL300004728624	1	61	0.0	-75.52	430.71	9.94	-65.58
COCC[N@H+](C)CCCC1CCN(C(=O)C2=CC=C(C(=O)[O-])C=C2F)CC1	REAL300004728625	0	56	0.0	-74.45	425.30	10.19	-64.26
COCC[N@@H+](C)CCCC1CCN(C(=O)C2=CC=C(C(=O)[O-])C=C2F)CC1	REAL300004728625	1	56	0.0	-74.73	427.35	10.23	-64.50
COCC[N@H+](C)CCCC1CCN(C(=O)C2=CN=C(C(=O)[O-])C=N2)CC1	REAL300004728626	0	54	0.0	-69.83	411.40	7.36	-62.47
COCC[N@@H+](C)CCCC1CCN(C(=O)C2=CN=C(C(=O)[O-])C=N2)CC1	REAL300004728626	1	54	0.0	-67.61	411.91	7.34	-60.27
COCC[N@H+](C)CCCC1CCN(C(=O)[C@H]2CC[C@H](C(=O)[O-])CC2)CC1	REAL300004728627	0	62	0.0	-74.78	447.12	10.56	-64.22
COCC[N@@H+](C)CCCC1CCN(C(=O)[C@H]2CC[C@H](C(=O)[O-])CC2)CC1	REAL300004728627	1	62	0.0	-74.63	445.04	10.49	-64.14
COCC[N@H+](C)CCCC1CCN(C(=O)C2CCC(C(=O)[O-])CC2)CC1	REAL300004728628	0	62	0.0	-74.79	445.08	10.50	-64.29
COCC[N@@H+](C)CCCC1CCN(C(=O)C2CCC(C(=O)[O-])CC2)CC1	REAL300004728628	1	62	0.0	-75.32	446.38	10.54	-64.78
COCC[N@H+](C)CCCC1CCN(C(=O)CC2=CC=C(C(=O)[O-])C=C2)CC1	REAL300004728629	0	59	0.0	-88.15	446.20	11.19	-76.96
COCC[N@@H+](C)CCCC1CCN(C(=O)CC2=CC=C(C(=O)[O-])C=C2)CC1	REAL300004728629	1	59	0.0	-88.20	446.22	11.19	-77.01
COCC[N@H+](C)CCCC1CCN(C(=O)CN2C=C(C(=O)[O-])N=N2)CC1	REAL300004728630	0	55	0.0	-90.47	423.31	7.14	-83.33
COCC[N@@H+](C)CCCC1CCN(C(=O)CN2C=C(C(=O)[O-])N=N2)CC1	REAL300004728630	1	55	0.0	-90.64	423.36	7.12	-83.52
COCC[N@H+](C)CCCC1CCN(C(=O)C2=CC=C(C(=O)[O-])C(C)=N2)CC1	REAL300004728631	0	58	0.0	-68.12	436.30	9.88	-58.24
COCC[N@@H+](C)CCCC1CCN(C(=O)C2=CC=C(C(=O)[O-])C(C)=N2)CC1	REAL300004728631	1	58	0.0	-67.60	436.65	9.86	-57.74
COCC[N@H+](C)CCCC1CCN(C(=O)C2=CC=C(C(=O)[O-])C=C2)CC1	REAL300004728632	0	56	0.0	-73.16	419.71	10.12	-63.04
COCC[N@@H+](C)CCCC1CCN(C(=O)C2=CC=C(C(=O)[O-])C=C2)CC1	REAL300004728632	1	56	0.0	-73.64	422.02	10.19	-63.45
COCC[N@H+](C)CCCC1CCN(C(=O)[C@H]2CC[C@@H](C(=O)[O-])C2)CC1	REAL300004728633	0	59	0.0	-85.30	425.24	9.89	-75.41
COCC[N@@H+](C)CCCC1CCN(C(=O)[C@H]2CC[C@@H](C(=O)[O-])C2)CC1	REAL300004728633	1	59	0.0	-85.46	425.25	9.88	-75.58
COCC[N@H+](C)CCCC1CCN(C(=O)C2=CC=CC(CC(=O)[O-])=C2)CC1	REAL300004728634	0	59	0.0	-80.82	442.47	10.90	-69.92
COCC[N@@H+](C)CCCC1CCN(C(=O)C2=CC=CC(CC(=O)[O-])=C2)CC1	REAL300004728634	1	59	0.0	-82.05	442.42	10.89	-71.16
COCC[N@H+](C)CCCC1CCN(C(=O)C2=C(CC(=O)[O-])OC=C2)CC1	REAL300004728635	0	56	0.0	-77.10	422.61	9.21	-67.89
COCC[N@@H+](C)CCCC1CCN(C(=O)C2=C(CC(=O)[O-])OC=C2)CC1	REAL300004728635	1	56	0.0	-76.55	423.09	9.20	-67.35
COCC[N@H+](C)CCCC1CCN(C(=O)C2=C(CC(=O)[O-])OC=C2C)CC1	REAL300004728636	0	59	0.0	-58.18	441.11	9.72	-48.46
COCC[N@@H+](C)CCCC1CCN(C(=O)C2=C(CC(=O)[O-])OC=C2C)CC1	REAL300004728636	1	59	0.0	-61.85	441.16	9.71	-52.14
COCC[N@H+](C)CCCC1CCN(C(=O)C2=CC(C(=O)[O-])=CC=N2)CC1	REAL300004728637	0	55	0.0	-77.36	416.51	9.19	-68.17
COCC[N@@H+](C)CCCC1CCN(C(=O)C2=CC(C(=O)[O-])=CC=N2)CC1	REAL300004728637	1	55	0.0	-77.03	416.58	9.21	-67.82
COCC[N@H+](C)CCCC1CCN(C(=O)C23CC(C(=O)[O-])(C2)C3)CC1	REAL300004728638	0	57	0.0	-73.61	419.61	9.83	-63.78
COCC[N@@H+](C)CCCC1CCN(C(=O)C23CC(C(=O)[O-])(C2)C3)CC1	REAL300004728638	1	57	0.0	-72.96	419.62	9.85	-63.11
COCC[N@H+](C)CCCC1CCN(C(=O)C2(C(=O)[O-])CCC2)CC1	REAL300004728639	0	56	0.0	-71.12	404.72	9.01	-62.11
COCC[N@@H+](C)CCCC1CCN(C(=O)C2(C(=O)[O-])CCC2)CC1	REAL300004728639	1	56	0.0	-66.16	402.80	9.07	-57.09
COCC[N@H+](C)CCCC1CCN(C(=O)C(C)(C)C(=O)[O-])CC1	REAL300004728640	0	55	0.0	-63.25	396.42	8.31	-54.94
COCC[N@@H+](C)CCCC1CCN(C(=O)C(C)(C)C(=O)[O-])CC1	REAL300004728640	1	55	0.0	-87.48	391.97	8.14	-79.34
COCC[N@H+](C)CCCC1CCN(C(=O)CC2CCC(C(=O)[O-])CC2)CC1	REAL300004728641	0	65	0.0	-73.71	457.97	11.20	-62.51
COCC[N@@H+](C)CCCC1CCN(C(=O)CC2CCC(C(=O)[O-])CC2)CC1	REAL300004728641	1	65	0.0	-70.84	459.33	11.24	-59.60
COCC[N@H+](C)CCCC1CCN(C(=O)C23CCC(C(=O)[O-])(CC2)C3)CC1	REAL300004728642	0	63	0.0	-84.85	447.55	10.60	-74.25
COCC[N@@H+](C)CCCC1CCN(C(=O)C23CCC(C(=O)[O-])(CC2)C3)CC1	REAL300004728642	1	63	0.0	-82.29	447.62	10.60	-71.69
COCC[N@H+](C)CCCC1CCN(C(=O)C23CCC(C(=O)[O-])(CC2)CC3)CC1	REAL300004728643	0	66	0.0	-74.89	455.52	10.79	-64.10
COCC[N@@H+](C)CCCC1CCN(C(=O)C23CCC(C(=O)[O-])(CC2)CC3)CC1	REAL300004728643	1	66	0.0	-75.92	455.59	10.78	-65.14
COCC[N@H+](C)CCCC1CCN(C(=O)CC(C)(C)CC(=O)[O-])CC1	REAL300004728644	0	61	0.0	-74.52	430.70	9.95	-64.57
COCC[N@@H+](C)CCCC1CCN(C(=O)CC(C)(C)CC(=O)[O-])CC1	REAL300004728644	1	61	0.0	-75.52	430.71	9.94	-65.58
COCC[N@H+](C)CCCC1CCN(C(=O)CCCC(=O)[O-])CC1	REAL300004728645	0	55	0.0	-78.72	408.34	9.12	-69.60
COCC[N@@H+](C)CCCC1CCN(C(=O)CCCC(=O)[O-])CC1	REAL300004728645	1	55	0.0	-79.75	408.36	9.11	-70.64
COCC[N@H+](C)CCCC1CCN(C(=O)CC(C)CC(=O)[O-])CC1	REAL300004728646	0	58	0.0	-77.00	420.95	9.58	-67.42
COCC[N@@H+](C)CCCC1CCN(C(=O)CC(C)CC(=O)[O-])CC1	REAL300004728646	1	58	0.0	-78.07	420.96	9.57	-68.50
COCC[N@H+](C)CCCC1CCN(C(=O)C2=NOC(C(=O)[O-])=C2)CC1	REAL300004728647	0	52	0.0	-66.11	399.17	8.27	-57.84
COCC[N@@H+](C)CCCC1CCN(C(=O)C2=NOC(C(=O)[O-])=C2)CC1	REAL300004728647	1	52	0.0	-65.17	399.18	8.29	-56.88
COCC[N@H+](C)CCCC1CCN(C(=O)C2(C(=O)[O-])CCCC2)CC1	REAL300004728648	0	59	0.0	-65.48	414.35	9.52	-55.96
COCC[N@@H+](C)CCCC1CCN(C(=O)C2(C(=O)[O-])CCCC2)CC1	REAL300004728648	1	59	0.0	-69.18	416.35	9.53	-59.65
COCC[N@H+](C)CCCC1CCN(C(=O)C2=C(C)OC(C(=O)[O-])=C2)CC1	REAL300004728649	0	56	0.0	-69.17	426.07	9.45	-59.72
COCC[N@@H+](C)CCCC1CCN(C(=O)C2=C(C)OC(C(=O)[O-])=C2)CC1	REAL300004728649	1	56	0.0	-72.63	425.41	9.42	-63.21
COCC[N@H+](C)CCCC1CCN(C(=O)C2=CC(C)=C(C(=O)[O-])O2)CC1	REAL300004728650	0	56	0.0	-64.38	422.60	9.32	-55.06
COCC[N@@H+](C)CCCC1CCN(C(=O)C2=CC(C)=C(C(=O)[O-])O2)CC1	REAL300004728650	1	56	0.0	-62.66	422.61	9.34	-53.32
COCC[N@H+](C)CCCC1CCN(C(=O)CN2C=C(C(=O)[O-])C=N2)CC1	REAL300004728651	0	56	0.0	-86.39	428.22	8.62	-77.77
COCC[N@@H+](C)CCCC1CCN(C(=O)CN2C=C(C(=O)[O-])C=N2)CC1	REAL300004728651	1	56	0.0	-86.68	428.27	8.61	-78.07
COCC[N@H+](C)CCCC1CCN(C(=O)C2=CC=C(C=CC(=O)[O-])O2)CC1	REAL300004728652	0	57	0.0	-65.00	437.81	9.94	-55.06
COCC[N@@H+](C)CCCC1CCN(C(=O)C2=CC=C(C=CC(=O)[O-])O2)CC1	REAL300004728652	1	57	0.0	-61.78	437.96	10.00	-51.78
COCC[N@H+](C)CCCC1CCN(C(=O)C2(C(=O)[O-])CC3(CCC3)C2)CC1	REAL300004728653	0	63	0.0	-67.93	448.25	10.75	-57.18
COCC[N@@H+](C)CCCC1CCN(C(=O)C2(C(=O)[O-])CC3(CCC3)C2)CC1	REAL300004728653	1	63	0.0	-68.30	446.98	10.78	-57.52
COCC[N@H+](C)CCCC1CCN(C(=O)C2=CC=C(OCC(=O)[O-])C=C2)CC1	REAL300004728654	0	60	0.0	-73.78	450.71	10.42	-63.36
COCC[N@@H+](C)CCCC1CCN(C(=O)C2=CC=C(OCC(=O)[O-])C=C2)CC1	REAL300004728654	1	60	0.0	-74.46	452.48	10.44	-64.02
COCC[N@H+](C)CCCC1CCN(C(=O)CCSCC(=O)[O-])CC1	REAL300004728655	0	56	0.0	-72.90	431.37	9.70	-63.20
COCC[N@@H+](C)CCCC1CCN(C(=O)CCSCC(=O)[O-])CC1	REAL300004728655	1	56	0.0	-73.62	431.39	9.70	-63.92
COCC[N@H+](C)CCCC1CCN(C(=O)C2=CC=C(C(=O)[O-])C=N2)CC1	REAL300004728656	0	55	0.0	-66.17	416.31	9.16	-57.01
COCC[N@@H+](C)CCCC1CCN(C(=O)C2=CC=C(C(=O)[O-])C=N2)CC1	REAL300004728656	1	55	0.0	-67.85	416.03	9.26	-58.59
COCC[N@H+](C)CCCC1CCN(C(=O)COCC(=O)[O-])CC1	REAL300004728657	0	53	0.0	-81.45	400.47	8.39	-73.06
COCC[N@@H+](C)CCCC1CCN(C(=O)COCC(=O)[O-])CC1	REAL300004728657	1	53	0.0	-82.62	400.49	8.38	-74.24
COCC[N@H+](C)CCCC1CCN(C(=O)C2=CC(C(=O)[O-])=NN2C)CC1	REAL300004728658	0	56	0.0	-72.97	421.64	7.87	-65.10
COCC[N@@H+](C)CCCC1CCN(C(=O)C2=CC(C(=O)[O-])=NN2C)CC1	REAL300004728658	1	56	0.0	-72.68	420.32	7.85	-64.83
COCC[N@H+](C)CCCC1CCN(C(=O)[C@H]2C[C@@H](C)[C@H](C(=O)[O-])O2)CC1	REAL300004728659	0	60	0.0	-85.30	439.88	9.84	-75.46
COCC[N@@H+](C)CCCC1CCN(C(=O)[C@H]2C[C@@H](C)[C@H](C(=O)[O-])O2)CC1	REAL300004728659	1	60	0.0	-85.45	439.97	9.87	-75.58
COCC[N@H+](C)CCCC1CCN(C(=O)C(C)(C)CCC(=O)[O-])CC1	REAL300004728660	0	61	0.0	-83.98	430.23	9.54	-74.44
COCC[N@@H+](C)CCCC1CCN(C(=O)C(C)(C)CCC(=O)[O-])CC1	REAL300004728660	1	61	0.0	-84.45	430.33	9.45	-75.00
COCC[N@H+](C)CCCC1CCN(C(=O)C2=CC=C(CC(=O)[O-])C=C2)CC1	REAL300004728661	0	59	0.0	-68.52	441.87	10.91	-57.61
COCC[N@@H+](C)CCCC1CCN(C(=O)C2=CC=C(CC(=O)[O-])C=C2)CC1	REAL300004728661	1	59	0.0	-69.63	443.60	10.95	-58.68
COCC[N@H+](C)CCCC1CCN(C(=O)C2=CC=C(C=CC(=O)[O-])C=C2)CC1	REAL300004728662	0	60	0.0	-74.93	451.79	11.42	-63.51
COCC[N@@H+](C)CCCC1CCN(C(=O)C2=CC=C(C=CC(=O)[O-])C=C2)CC1	REAL300004728662	1	60	0.0	-75.86	453.56	11.45	-64.41
COCC[N@H+](C)CCCC1CCN(C(=O)C=CC2=CC(C(=O)[O-])=CO2)CC1	REAL300004728663	0	57	0.0	-76.59	439.38	9.95	-66.64
COCC[N@@H+](C)CCCC1CCN(C(=O)C=CC2=CC(C(=O)[O-])=CO2)CC1	REAL300004728663	1	57	0.0	-77.15	439.50	9.91	-67.24
COCC[N@H+](C)CCCC1CCN(C(=O)C2=CC=CC=C2CCC(=O)[O-])CC1	REAL300004728664	0	62	0.0	-81.64	460.39	11.64	-70.00
COCC[N@@H+](C)CCCC1CCN(C(=O)C2=CC=CC=C2CCC(=O)[O-])CC1	REAL300004728664	1	62	0.0	-85.20	459.05	11.66	-73.54
COCC[N@H+](C)CCCC1CCN(C(=O)COCC2=C(C(=O)[O-])N=CO2)CC1	REAL300004728665	0	59	0.0	-87.75	454.30	6.26	-81.49
COCC[N@@H+](C)CCCC1CCN(C(=O)COCC2=C(C(=O)[O-])N=CO2)CC1	REAL300004728665	1	59	0.0	-88.84	454.32	6.28	-82.56
COCC[N@H+](C)CCCC1CCN(C(=O)C=CC2=CC=C(C(=O)[O-])O2)CC1	REAL300004728666	0	57	0.0	-69.34	440.94	10.30	-59.04
COCC[N@@H+](C)CCCC1CCN(C(=O)C=CC2=CC=C(C(=O)[O-])O2)CC1	REAL300004728666	1	57	0.0	-70.91	441.05	10.28	-60.63
COCC[N@H+](C)CCCC1CCN(C(=O)[C@H]2CC[C@@H](C(=O)[O-])C2)CC1	REAL300004728667	0	59	0.0	-85.30	425.24	9.89	-75.41
COCC[N@@H+](C)CCCC1CCN(C(=O)[C@H]2CC[C@@H](C(=O)[O-])C2)CC1	REAL300004728667	1	59	0.0	-85.46	425.25	9.88	-75.58
COCC[N@H+](C)CCCC1CCN(C(=O)C2=CC=C(C)C(C(=O)[O-])=C2)CC1	REAL300004728668	0	59	0.0	-86.07	434.97	10.67	-75.40
COCC[N@@H+](C)CCCC1CCN(C(=O)C2=CC=C(C)C(C(=O)[O-])=C2)CC1	REAL300004728668	1	59	0.0	-87.31	435.18	10.66	-76.65
COCC[N@H+](C)CCCC1CCN(C(=O)C2=CN=CC(C(=O)[O-])=C2)CC1	REAL300004728669	0	55	0.0	-62.37	414.76	8.36	-54.01
COCC[N@@H+](C)CCCC1CCN(C(=O)C2=CN=CC(C(=O)[O-])=C2)CC1	REAL300004728669	1	55	0.0	-67.21	416.44	8.39	-58.82
COCC[N@H+](C)CCCC1CCN(C(=O)C2=CC(C(=O)[O-])=CN=C2C)CC1	REAL300004728670	0	58	0.0	-65.15	435.12	8.98	-56.17
COCC[N@@H+](C)CCCC1CCN(C(=O)C2=CC(C(=O)[O-])=CN=C2C)CC1	REAL300004728670	1	58	0.0	-66.84	434.72	8.98	-57.86
COCC[N@H+](C)CCCC1CCN(C(=O)CN2C=CC(C(=O)[O-])=N2)CC1	REAL300004728671	0	56	0.0	-100.57	427.58	8.65	-91.92
COCC[N@@H+](C)CCCC1CCN(C(=O)CN2C=CC(C(=O)[O-])=N2)CC1	REAL300004728671	1	56	0.0	-100.15	427.63	8.64	-91.51
COCC[N@H+](C)CCCC1CCN(C(=O)CCCN2C=CC(C(=O)[O-])=N2)CC1	REAL300004728672	0	62	0.0	-100.04	471.26	10.05	-89.99
COCC[N@@H+](C)CCCC1CCN(C(=O)CCCN2C=CC(C(=O)[O-])=N2)CC1	REAL300004728672	1	62	0.0	-99.62	471.28	10.06	-89.56
COCC[N@H+](C)CCCC1CCN(C(=O)[C@H]2CC[C@H]2C(=O)[O-])CC1	REAL300004728673	0	56	0.0	-70.50	406.49	9.26	-61.24
COCC[N@@H+](C)CCCC1CCN(C(=O)[C@H]2CC[C@H]2C(=O)[O-])CC1	REAL300004728673	1	56	0.0	-74.04	407.42	9.54	-64.50
COCC[N@H+](C)CCCC1CCN(C(=O)[C@H]2CC[C@@H](CCC(=O)[O-])O2)CC1	REAL300004728674	0	63	0.0	-87.95	461.64	10.28	-77.67
COCC[N@@H+](C)CCCC1CCN(C(=O)[C@H]2CC[C@@H](CCC(=O)[O-])O2)CC1	REAL300004728674	1	63	0.0	-88.11	461.66	10.28	-77.83
COCC[N@H+](C)CCCC1CCN(C(=O)CC[C@@H]2C[C@H](C(=O)[O-])CO2)CC1	REAL300004728675	0	63	0.0	-78.02	463.66	9.34	-68.68
COCC[N@@H+](C)CCCC1CCN(C(=O)CC[C@@H]2C[C@H](C(=O)[O-])CO2)CC1	REAL300004728675	1	63	0.0	-78.11	463.71	9.33	-68.78
COCC[N@H+](C)CCCC1CCN(C(=O)[C@H]2CC[C@H]2C(=O)[O-])CC1	REAL300004728676	0	56	0.0	-70.50	406.49	9.26	-61.24
COCC[N@@H+](C)CCCC1CCN(C(=O)[C@H]2CC[C@H]2C(=O)[O-])CC1	REAL300004728676	1	56	0.0	-74.04	407.42	9.54	-64.50
COCC[N@H+](C)CCCC1CCN(C(=O)[C@H]2C[C@H]2C(=O)[O-])CC1	REAL300004728677	0	53	0.0	-77.43	396.46	8.89	-68.54
COCC[N@@H+](C)CCCC1CCN(C(=O)[C@H]2C[C@H]2C(=O)[O-])CC1	REAL300004728677	1	53	0.0	-76.17	396.45	8.93	-67.24
COCC[N@H+](C)CCCC1CCN(C(=O)C2=C(C)C=C(C(=O)[O-])O2)CC1	REAL300004728678	0	56	0.0	-64.40	422.73	9.43	-54.97
COCC[N@@H+](C)CCCC1CCN(C(=O)C2=C(C)C=C(C(=O)[O-])O2)CC1	REAL300004728678	1	56	0.0	-62.74	422.73	9.46	-53.28
COCC[N@H+](C)CCCC1CCN(C(=O)[C@@H]2C3C=CC(CC3)[C@@H]2C(=O)[O-])CC1	REAL300004728679	0	64	0.0	-84.90	444.05	11.79	-73.11
COCC[N@@H+](C)CCCC1CCN(C(=O)[C@@H]2C3C=CC(CC3)[C@@H]2C(=O)[O-])CC1	REAL300004728679	1	64	0.0	-84.36	444.23	11.77	-72.59
CCC(C(=O)[O-])C(=O)N1CCC(CCC[N@H+](C)CCOC)CC1	REAL300004728680	0	55	0.0	-69.16	402.08	8.72	-60.44
CCC(C(=O)[O-])C(=O)N1CCC(CCC[N@@H+](C)CCOC)CC1	REAL300004728680	1	55	0.0	-69.15	402.07	8.73	-60.42
COCC[N@H+](C)CCCC1CCN(C(=O)C(C(=O)[O-])C(C)C)CC1	REAL300004728681	0	58	0.0	-69.46	418.15	9.32	-60.14
COCC[N@@H+](C)CCCC1CCN(C(=O)C(C(=O)[O-])C(C)C)CC1	REAL300004728681	1	58	0.0	-69.42	418.15	9.31	-60.11
COCC[N@H+](C)CCCC1CCN(C(=O)[C@H]2CCCC[C@H]2C(=O)[O-])CC1	REAL300004728682	0	62	0.0	-81.51	432.56	10.97	-70.54
COCC[N@@H+](C)CCCC1CCN(C(=O)[C@H]2CCCC[C@H]2C(=O)[O-])CC1	REAL300004728682	1	62	0.0	-77.50	433.98	10.97	-66.53
COCC[N@H+](C)CCCC1CCN(C(=O)[C@@H]2C[C@H]2C(=O)[O-])CC1	REAL300004728684	0	53	0.0	-74.65	397.32	9.02	-65.63
COCC[N@@H+](C)CCCC1CCN(C(=O)[C@@H]2C[C@H]2C(=O)[O-])CC1	REAL300004728684	1	53	0.0	-75.38	397.34	9.00	-66.38
COCC[N@H+](C)CCCC1CCN(C(=O)C2CC3(CC3C(=O)[O-])C2)CC1	REAL300004728685	0	60	0.0	-84.32	442.89	10.80	-73.52
COCC[N@@H+](C)CCCC1CCN(C(=O)C2CC3(CC3C(=O)[O-])C2)CC1	REAL300004728685	1	60	0.0	-84.64	442.95	10.80	-73.84
COCC[N@H+](C)CCCC1CCN(C(=O)[C@H]2C[C@@H](C(=O)[O-])C2)CC1	REAL300004728686	0	56	0.0	-79.29	412.55	9.47	-69.82
COCC[N@@H+](C)CCCC1CCN(C(=O)[C@H]2C[C@@H](C(=O)[O-])C2)CC1	REAL300004728686	1	56	0.0	-80.47	412.60	9.45	-71.02
COCC[N@H+](C)CCCC1CCN(C(=O)[C@H]2C[C@]2(C(=O)[O-])C(C)C)CC1	REAL300004728687	0	62	0.0	-92.99	450.96	11.63	-81.36
COCC[N@@H+](C)CCCC1CCN(C(=O)[C@H]2C[C@]2(C(=O)[O-])C(C)C)CC1	REAL300004728687	1	62	0.0	-93.62	450.47	11.60	-82.02
COCC[N@H+](C)CCCC1CCN(C(=O)C2=CC(C(=O)[O-])=CC=C2C)CC1	REAL300004728688	0	59	0.0	-70.46	440.32	10.75	-59.71
COCC[N@@H+](C)CCCC1CCN(C(=O)C2=CC(C(=O)[O-])=CC=C2C)CC1	REAL300004728688	1	59	0.0	-69.70	440.62	10.76	-58.94
COCC[N@H+](C)CCCC1CCN(C(=O)C2CC(C)(C(=O)[O-])C2)CC1	REAL300004728689	0	59	0.0	-81.92	430.76	9.90	-72.02
COCC[N@@H+](C)CCCC1CCN(C(=O)C2CC(C)(C(=O)[O-])C2)CC1	REAL300004728689	1	59	0.0	-82.93	430.78	9.90	-73.03
COCC[N@H+](C)CCCC1CCN(C(=O)C2=C(C(=O)[O-])SC=C2)CC1	REAL300004728690	0	53	0.0	-84.71	409.37	10.15	-74.56
COCC[N@@H+](C)CCCC1CCN(C(=O)C2=C(C(=O)[O-])SC=C2)CC1	REAL300004728690	1	53	0.0	-86.46	409.61	10.06	-76.40
COCC[N@H+](C)CCCC1CCN(C(=O)C2=CC(C(=O)[O-])=NN2)CC1	REAL300004728691	0	53	0.0	-78.05	403.21	6.95	-71.10
COCC[N@@H+](C)CCCC1CCN(C(=O)C2=CC(C(=O)[O-])=NN2)CC1	REAL300004728691	1	53	0.0	-79.74	402.28	6.96	-72.78
COCC[N@H+](C)CCCC1CCN(C(=O)C2=CN=CC(C(=O)[O-])=C2C)CC1	REAL300004728692	0	58	0.0	-72.93	429.49	8.87	-64.06
COCC[N@@H+](C)CCCC1CCN(C(=O)C2=CN=CC(C(=O)[O-])=C2C)CC1	REAL300004728692	1	58	0.0	-72.31	429.77	8.86	-63.45
CCCC(C(=O)[O-])C(=O)N1CCC(CCC[N@H+](C)CCOC)CC1	REAL300004728693	0	58	0.0	-69.63	423.58	9.50	-60.13
CCCC(C(=O)[O-])C(=O)N1CCC(CCC[N@@H+](C)CCOC)CC1	REAL300004728693	1	58	0.0	-69.58	423.56	9.51	-60.07
COCC[N@H+](C)CCCC1CCN(C(=O)C2=CC=C(C(=O)[O-])C=C2C)CC1	REAL300004728694	0	59	0.0	-73.50	439.73	10.80	-62.70
COCC[N@@H+](C)CCCC1CCN(C(=O)C2=CC=C(C(=O)[O-])C=C2C)CC1	REAL300004728694	1	59	0.0	-72.55	439.52	10.80	-61.75
COCC[N@H+](C)CCCC1CCN(C(=O)C2=CC=C(C(=O)[O-])C=C2Cl)CC1	REAL300004728695	0	56	0.0	-72.84	433.64	10.59	-62.25
COCC[N@@H+](C)CCCC1CCN(C(=O)C2=CC=C(C(=O)[O-])C=C2Cl)CC1	REAL300004728695	1	56	0.0	-73.50	436.14	10.65	-62.85
COCC[N@H+](C)CCCC1CCN(C(=O)C2CC3(CC(C(=O)[O-])C3)C2)CC1	REAL300004728696	0	63	0.0	-77.85	461.44	11.32	-66.53
COCC[N@@H+](C)CCCC1CCN(C(=O)C2CC3(CC(C(=O)[O-])C3)C2)CC1	REAL300004728696	1	63	0.0	-78.54	461.49	11.30	-67.24
COCC[N@H+](C)CCCC1CCN(C(=O)C2=CC(OC)=CC(C(=O)[O-])=N2)CC1	REAL300004728697	0	59	0.0	-67.04	446.74	8.53	-58.51
COCC[N@@H+](C)CCCC1CCN(C(=O)C2=CC(OC)=CC(C(=O)[O-])=N2)CC1	REAL300004728697	1	59	0.0	-61.06	446.83	8.49	-52.57
COCC[N@H+](C)CCCC1CCN(C(=O)C2=CC=C(C(=O)[O-])N2C)CC1	REAL300004728698	0	57	0.0	-76.16	420.45	9.40	-66.76
COCC[N@@H+](C)CCCC1CCN(C(=O)C2=CC=C(C(=O)[O-])N2C)CC1	REAL300004728698	1	57	0.0	-75.57	420.66	9.40	-66.17
COCC[N@H+](C)CCCC1CCN(C(=O)C2(C(=O)[O-])CC=CC2)CC1	REAL300004728699	0	57	0.0	-68.57	409.22	9.48	-59.09
COCC[N@@H+](C)CCCC1CCN(C(=O)C2(C(=O)[O-])CC=CC2)CC1	REAL300004728699	1	57	0.0	-69.11	409.27	9.48	-59.63
COCC[N@H+](C)CCCC1CCN(C(=O)C2=CC=C(CCC(=O)[O-])C=C2)CC1	REAL300004728700	0	62	0.0	-72.50	463.26	11.71	-60.79
COCC[N@@H+](C)CCCC1CCN(C(=O)C2=CC=C(CCC(=O)[O-])C=C2)CC1	REAL300004728700	1	62	0.0	-73.31	465.00	11.75	-61.56
COCC[N@H+](C)CCCC1CCN(C(=O)C2=C(C(=O)[O-])C(C)=NN2)CC1	REAL300004728701	0	56	0.0	-71.49	423.54	7.05	-64.44
COCC[N@@H+](C)CCCC1CCN(C(=O)C2=C(C(=O)[O-])C(C)=NN2)CC1	REAL300004728701	1	56	0.0	-83.16	417.72	8.22	-74.94
COCC[N@H+](C)CCCC1CCN(C(=O)C2=NNC(C)=C2C(=O)[O-])CC1	REAL300004728701	1	56	0.0	-85.71	416.45	8.72	-76.99
COCC[N@@H+](C)CCCC1CCN(C(=O)C2=NNC(C)=C2C(=O)[O-])CC1	REAL300004728701	1	56	0.0	-84.85	416.53	8.69	-76.16
COCC[N@H+](C)CCCC1CCN(C(=O)CC2(CC(=O)[O-])CC2)CC1	REAL300004728702	0	59	0.0	-68.85	431.31	10.20	-58.65
COCC[N@@H+](C)CCCC1CCN(C(=O)CC2(CC(=O)[O-])CC2)CC1	REAL300004728702	1	59	0.0	-67.56	431.59	10.19	-57.37
COCC[N@H+](C)CCCC1CCN(C(=O)C2=CSC(C(=O)[O-])=N2)CC1	REAL300004728703	0	52	0.0	-60.89	408.14	8.19	-52.70
COCC[N@@H+](C)CCCC1CCN(C(=O)C2=CSC(C(=O)[O-])=N2)CC1	REAL300004728703	1	52	0.0	-60.21	408.36	8.14	-52.07
COCC[N@H+](C)CCCC1CCN(C(=O)C(OC)C(=O)[O-])CC1	REAL300004728704	0	53	0.0	-70.83	393.11	7.86	-62.97
COCC[N@@H+](C)CCCC1CCN(C(=O)C(OC)C(=O)[O-])CC1	REAL300004728704	1	53	0.0	-72.81	394.25	7.84	-64.97
COCC[N@H+](C)CCCC1CCN(C(=O)[C@@]2(C)C[C@H]2C(=O)[O-])CC1	REAL300004728705	0	56	0.0	-68.39	405.88	9.03	-59.36
COCC[N@@H+](C)CCCC1CCN(C(=O)[C@@]2(C)C[C@H]2C(=O)[O-])CC1	REAL300004728705	1	56	0.0	-68.38	406.19	8.99	-59.39
COCC[N@H+](C)CCCC1CCN(C(=O)C2=C(C)SC(C(=O)[O-])=C2)CC1	REAL300004728706	0	56	0.0	-70.76	430.55	9.98	-60.78
COCC[N@@H+](C)CCCC1CCN(C(=O)C2=C(C)SC(C(=O)[O-])=C2)CC1	REAL300004728706	1	56	0.0	-68.18	432.87	10.02	-58.16
COCC[N@H+](C)CCCC1CCN(C(=O)C2=C(F)C=CC(C(=O)[O-])=C2C)CC1	REAL300004728707	0	59	0.0	-66.17	445.80	10.79	-55.38
COCC[N@@H+](C)CCCC1CCN(C(=O)C2=C(F)C=CC(C(=O)[O-])=C2C)CC1	REAL300004728707	1	59	0.0	-68.07	445.94	10.79	-57.28
COCC[N@H+](C)CCCC1CCN(C(=O)CCC2=CC=CN=C2C(=O)[O-])CC1	REAL300004728708	0	61	0.0	-84.25	455.17	9.99	-74.26
COCC[N@@H+](C)CCCC1CCN(C(=O)CCC2=CC=CN=C2C(=O)[O-])CC1	REAL300004728708	1	61	0.0	-84.06	455.15	9.97	-74.09
COCC[N@H+](C)CCCC1CCN(C(=O)C23CC(C(=O)[O-])(C2)CO3)CC1	REAL300004728709	0	58	0.0	-70.27	429.24	8.34	-61.93
COCC[N@@H+](C)CCCC1CCN(C(=O)C23CC(C(=O)[O-])(C2)CO3)CC1	REAL300004728709	1	58	0.0	-71.31	429.40	8.32	-62.99
COCC[N@H+](C)CCCC1CCN(C(=O)C(C)C(=O)[O-])CC1	REAL300004728710	0	52	0.0	-81.44	380.10	8.93	-72.51
COCC[N@@H+](C)CCCC1CCN(C(=O)C(C)C(=O)[O-])CC1	REAL300004728710	1	52	0.0	-80.78	383.42	8.96	-71.82
COCC[N@H+](C)CCCC1CCN(C(=O)/C=C/C2=CC=C(C(=O)[O-])C=C2)CC1	REAL300004728711	0	60	0.0	-78.61	454.79	11.68	-66.93
COCC[N@@H+](C)CCCC1CCN(C(=O)/C=C/C2=CC=C(C(=O)[O-])C=C2)CC1	REAL300004728711	1	60	0.0	-78.39	454.93	11.69	-66.70
COCC[N@H+](C)CCCC1CCN(C(=O)C2(C(=O)[O-])CC2C)CC1	REAL300004728712	0	56	0.0	-66.71	411.49	9.27	-57.44
COCC[N@@H+](C)CCCC1CCN(C(=O)C2(C(=O)[O-])CC2C)CC1	REAL300004728712	1	56	0.0	-68.75	413.70	9.37	-59.38
COCC[N@H+](C)CCCC1CCN(C(=O)C2(C(=O)[O-])CC3(CCC3)C2)CC1	REAL300004728713	0	63	0.0	-67.93	448.25	10.75	-57.18
COCC[N@@H+](C)CCCC1CCN(C(=O)C2(C(=O)[O-])CC3(CCC3)C2)CC1	REAL300004728713	1	63	0.0	-68.30	446.98	10.78	-57.52
COCC[N@H+](C)CCCC1CCN(C(=O)C2=C(C(=O)[O-])C=NN2C)CC1	REAL300004728714	0	56	0.0	-78.82	428.10	7.83	-70.99
COCC[N@@H+](C)CCCC1CCN(C(=O)C2=C(C(=O)[O-])C=NN2C)CC1	REAL300004728714	1	56	0.0	-82.64	428.15	7.81	-74.83
COCC[N@H+](C)CCCC1CCN(C(=O)C2=CC3=C(N2)C(C(=O)[O-])=CO3)CC1	REAL300004728715	0	57	0.0	-67.29	436.04	8.82	-58.47
COCC[N@@H+](C)CCCC1CCN(C(=O)C2=CC3=C(N2)C(C(=O)[O-])=CO3)CC1	REAL300004728715	1	57	0.0	-70.86	434.94	8.85	-62.01
COCC[N@H+](C)CCCC1CCN(C(=O)C2=CC=CC(C(=O)[O-])=C2C)CC1	REAL300004728716	0	59	0.0	-79.60	434.19	10.72	-68.88
COCC[N@@H+](C)CCCC1CCN(C(=O)C2=CC=CC(C(=O)[O-])=C2C)CC1	REAL300004728716	1	59	0.0	-79.21	434.71	10.69	-68.52
COCC[N@H+](C)CCCC1CCN(C(=O)C=CC2=CC=C(C(=O)[O-])N=C2)CC1	REAL300004728717	0	59	0.0	-79.48	450.64	9.94	-69.54
COCC[N@@H+](C)CCCC1CCN(C(=O)C=CC2=CC=C(C(=O)[O-])N=C2)CC1	REAL300004728717	1	59	0.0	-80.09	450.78	9.92	-70.17
C=C1CCC1(C(=O)[O-])C(=O)N1CCC(CCC[N@@H+](C)CCOC)CC1	REAL300004728718	0	57	0.0	-72.93	414.86	9.41	-63.52
C=C1CCC1(C(=O)[O-])C(=O)N1CCC(CCC[N@H+](C)CCOC)CC1	REAL300004728718	1	57	0.0	-73.56	415.49	9.39	-64.17
COCC[N@H+](C)CCCC1CCN(C(=O)C2=CC(C(=O)[O-])=CS2)CC1	REAL300004728719	0	53	0.0	-80.63	412.80	9.19	-71.44
COCC[N@@H+](C)CCCC1CCN(C(=O)C2=CC(C(=O)[O-])=CS2)CC1	REAL300004728719	1	53	0.0	-79.77	412.80	9.20	-70.57
COCC[N@H+](C)CCCC1CCN(C(=O)[C@@H]2[C@H]3CC[C@H](O3)[C@@H]2C(=O)[O-])CC1	REAL300004728720	0	61	0.0	-85.83	440.82	8.81	-77.02
COCC[N@@H+](C)CCCC1CCN(C(=O)[C@@H]2[C@H]3CC[C@H](O3)[C@@H]2C(=O)[O-])CC1	REAL300004728720	1	61	0.0	-85.30	440.91	8.83	-76.47
COCC[N@H+](C)CCCC1CCN(C(=O)[C@@]2(C(C)C)C[C@H]2C(=O)[O-])CC1	REAL300004728721	0	62	0.0	-69.69	442.46	10.07	-59.62
COCC[N@@H+](C)CCCC1CCN(C(=O)[C@@]2(C(C)C)C[C@H]2C(=O)[O-])CC1	REAL300004728721	1	62	0.0	-73.70	444.29	10.11	-63.59
COCC[N@H+](C)CCCC1CCN(C(=O)CC2=CC=C(C(=O)[O-])C=C2C)CC1	REAL300004728722	0	62	0.0	-89.42	462.89	11.68	-77.74
COCC[N@@H+](C)CCCC1CCN(C(=O)CC2=CC=C(C(=O)[O-])C=C2C)CC1	REAL300004728722	1	62	0.0	-89.44	462.93	11.67	-77.77
COCC[N@H+](C)CCCC1CCN(C(=O)CC2=CC(C(=O)[O-])=CS2)CC1	REAL300004728723	0	56	0.0	-84.89	437.69	10.35	-74.54
COCC[N@@H+](C)CCCC1CCN(C(=O)CC2=CC(C(=O)[O-])=CS2)CC1	REAL300004728723	1	56	0.0	-85.48	437.74	10.34	-75.14
COCC[N@H+](C)CCCC1CCN(C(=O)CC2=CC=C(C(=O)[O-])C(F)=C2)CC1	REAL300004728724	0	59	0.0	-90.91	450.72	11.24	-79.67
COCC[N@@H+](C)CCCC1CCN(C(=O)CC2=CC=C(C(=O)[O-])C(F)=C2)CC1	REAL300004728724	1	59	0.0	-90.86	450.75	11.22	-79.64
COCC[N@H+](C)CCCC1CCN(C(=O)[C@H]2[C@@H](C(=O)[O-])C2(C)C)CC1	REAL300004728725	0	59	0.0	-75.10	427.59	10.03	-65.07
COCC[N@@H+](C)CCCC1CCN(C(=O)[C@H]2[C@@H](C(=O)[O-])C2(C)C)CC1	REAL300004728725	1	59	0.0	-81.55	427.45	10.02	-71.53
COCC[N@H+](C)CCCC1CCN(C(=O)C23CCC(C(=O)[O-])(CC2)CC3)CC1	REAL300004728726	0	66	0.0	-74.89	455.52	10.79	-64.10
COCC[N@@H+](C)CCCC1CCN(C(=O)C23CCC(C(=O)[O-])(CC2)CC3)CC1	REAL300004728726	1	66	0.0	-75.92	455.59	10.78	-65.14
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O=C([O-])C1=CC=C(C(=O)NCC2(C[NH+]3CCOCC3)CCCCC2)O1	REAL300004728735	1	51	0.0	-61.57	375.08	7.13	-54.44
O=C([O-])C1=CC=CC=C1CCC(=O)NCC1(C[NH+]2CCOCC2)CCCCC1	REAL300004728736	0	60	0.0	-76.95	425.48	9.91	-67.04
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CC(C)(CC(=O)[O-])CC(=O)NCC1(C[NH+]2CCOCC2)CCCCC1	REAL300004728743	0	59	0.0	-71.50	397.22	8.06	-63.44
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CC(C)(C(=O)[O-])C(=O)NCC1(C[NH+]2CCOCC2)CCCCC1	REAL300004728759	0	53	0.0	-73.14	367.95	7.84	-65.30
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O=C([O-])CCC1=CC=CC=C1C(=O)NCC1(C[NH+]2CCOCC2)CCCCC1	REAL300004728783	0	60	0.0	-88.89	421.46	9.97	-78.92
O=C([O-])C1=C(COCC(=O)NCC2(C[NH+]3CCOCC3)CCCCC2)OC=N1	REAL300004728784	0	57	0.0	-88.04	421.57	4.45	-83.59
O=C(C=CC1=CC=C(C(=O)[O-])O1)NCC1(C[NH+]2CCOCC2)CCCCC1	REAL300004728785	0	55	0.0	-73.38	408.67	8.44	-64.94
O=C([O-])[C@@H]1CC[C@H](C(=O)NCC2(C[NH+]3CCOCC3)CCCCC2)C1	REAL300004728786	0	57	0.0	-81.07	397.23	8.28	-72.79
CC1=CC=C(C(=O)NCC2(C[NH+]3CCOCC3)CCCCC2)C=C1C(=O)[O-]	REAL300004728787	0	57	0.0	-88.36	404.04	9.23	-79.13
O=C([O-])C1=CN=CC(C(=O)NCC2(C[NH+]3CCOCC3)CCCCC2)=C1	REAL300004728788	0	53	0.0	-77.75	383.96	6.92	-70.83
CC1=NC=C(C(=O)[O-])C=C1C(=O)NCC1(C[NH+]2CCOCC2)CCCCC1	REAL300004728789	0	56	0.0	-67.67	399.01	7.45	-60.22
O=C([O-])C1=NN(CC(=O)NCC2(C[NH+]3CCOCC3)CCCCC2)C=C1	REAL300004728790	0	54	0.0	-101.05	394.66	6.93	-94.12
O=C([O-])C1=NN(CCCC(=O)NCC2(C[NH+]3CCOCC3)CCCCC2)C=C1	REAL300004728791	0	60	0.0	-94.58	438.48	8.26	-86.32
O=C([O-])[C@@H]1CC[C@@H]1C(=O)NCC1(C[NH+]2CCOCC2)CCCCC1	REAL300004728792	0	54	0.0	-74.04	375.18	8.78	-65.26
O=C([O-])CC[C@@H]1CC[C@H](C(=O)NCC2(C[NH+]3CCOCC3)CCCCC2)O1	REAL300004728793	0	61	0.0	-89.64	432.33	8.65	-80.99
O=C(CC[C@@H]1C[C@H](C(=O)[O-])CO1)NCC1(C[NH+]2CCOCC2)CCCCC1	REAL300004728794	0	61	0.0	-77.98	430.46	7.55	-70.43
O=C([O-])[C@@H]1CC[C@@H]1C(=O)NCC1(C[NH+]2CCOCC2)CCCCC1	REAL300004728795	0	54	0.0	-74.04	375.18	8.78	-65.26
O=C([O-])[C@@H]1C[C@@H]1C(=O)NCC1(C[NH+]2CCOCC2)CCCCC1	REAL300004728796	0	51	0.0	-70.33	362.62	7.16	-63.17
CC1=C(C(=O)NCC2(C[NH+]3CCOCC3)CCCCC2)OC(C(=O)[O-])=C1	REAL300004728797	0	54	0.0	-61.66	392.88	7.81	-53.85
O=C([O-])[C@H]1C2C=CC(CC2)[C@H]1C(=O)NCC1(C[NH+]2CCOCC2)CCCCC1	REAL300004728798	0	62	0.0	-27.33	400.05	9.90	-17.43
CCC(C(=O)[O-])C(=O)NCC1(C[NH+]2CCOCC2)CCCCC1	REAL300004728799	0	53	0.0	-61.18	372.85	7.07	-54.11
CC(C)C(C(=O)[O-])C(=O)NCC1(C[NH+]2CCOCC2)CCCCC1	REAL300004728800	0	56	0.0	-59.53	383.51	7.73	-51.80
O=C([O-])[C@@H]1CCCC[C@@H]1C(=O)NCC1(C[NH+]2CCOCC2)CCCCC1	REAL300004728801	0	60	0.0	-83.06	401.88	9.48	-73.58
O=C(C[N@H+]1CCCC(C(=O)[O-])C1)NCC1(CN2CCOCC2)CCCCC1	REAL300004728802	1	62	0.0	-48.83	431.05	7.48	-41.35
O=C(C[N@@H+]1CCCC(C(=O)[O-])C1)NCC1(CN2CCOCC2)CCCCC1	REAL300004728802	1	62	0.0	-49.18	419.35	6.71	-42.47
O=C([O-])[C@@H]1C[C@H]1C(=O)NCC1(C[NH+]2CCOCC2)CCCCC1	REAL300004728803	0	51	0.0	-67.37	365.18	7.25	-60.12
O=C([O-])C1CC12CC(C(=O)NCC1(C[NH+]3CCOCC3)CCCCC1)C2	REAL300004728804	0	58	0.0	-69.35	410.98	9.09	-60.26
O=C([O-])[C@H]1C[C@@H](C(=O)NCC2(C[NH+]3CCOCC3)CCCCC2)C1	REAL300004728805	0	54	0.0	-73.69	375.28	7.69	-66.00
CC(C)[C@@]1(C(=O)[O-])C[C@@H]1C(=O)NCC1(C[NH+]2CCOCC2)CCCCC1	REAL300004728806	0	60	0.0	-83.49	417.94	9.92	-73.57
CC1=CC=C(C(=O)[O-])C=C1C(=O)NCC1(C[NH+]2CCOCC2)CCCCC1	REAL300004728807	0	57	0.0	-57.40	400.87	9.81	-47.59
CC1(C(=O)[O-])CC(C(=O)NCC2(C[NH+]3CCOCC3)CCCCC2)C1	REAL300004728808	0	57	0.0	-76.01	399.45	8.09	-67.92
O=C([O-])C1=C(C(=O)NCC2(C[NH+]3CCOCC3)CCCCC2)C=CS1	REAL300004728809	0	51	0.0	-88.29	378.12	8.61	-79.68
O=C([O-])C1=NNC(C(=O)NCC2(C[NH+]3CCOCC3)CCCCC2)=C1	REAL300004728810	0	51	0.0	-79.70	372.66	5.13	-74.57
CC1=C(C(=O)[O-])C=NC=C1C(=O)NCC1(C[NH+]2CCOCC2)CCCCC1	REAL300004728811	0	56	0.0	-77.49	393.76	7.46	-70.03
CCCC(C(=O)[O-])C(=O)NCC1(C[NH+]2CCOCC2)CCCCC1	REAL300004728812	0	56	0.0	-57.91	389.91	8.01	-49.90
CC1=CC(C(=O)[O-])=CC=C1C(=O)NCC1(C[NH+]2CCOCC2)CCCCC1	REAL300004728813	0	57	0.0	-79.41	402.19	9.11	-70.30
O=C([O-])C1=CC=C(C(=O)NCC2(C[NH+]3CCOCC3)CCCCC2)C(Cl)=C1	REAL300004728814	0	54	0.0	-79.33	401.06	9.26	-70.07
O=C([O-])C1CC2(C1)CC(C(=O)NCC1(C[NH+]3CCOCC3)CCCCC1)C2	REAL300004728815	0	61	0.0	-76.08	429.46	9.57	-66.51
COC1=CC(C(=O)[O-])=NC(C(=O)NCC2(C[NH+]3CCOCC3)CCCCC2)=C1	REAL300004728816	0	57	0.0	-67.69	415.60	6.18	-61.51
CN1C(C(=O)[O-])=CC=C1C(=O)NCC1(C[NH+]2CCOCC2)CCCCC1	REAL300004728817	0	55	0.0	-66.52	388.42	8.09	-58.43
O=C([O-])C1(C(=O)NCC2(C[NH+]3CCOCC3)CCCCC2)CC=CC1	REAL300004728818	0	55	0.0	-54.49	386.08	8.10	-46.39
O=C([O-])CCC1=CC=C(C(=O)NCC2(C[NH+]3CCOCC3)CCCCC2)C=C1	REAL300004728819	0	60	0.0	-73.69	431.65	10.20	-63.49
CC1=NNC(C(=O)NCC2(C[NH+]3CCOCC3)CCCCC2)=C1C(=O)[O-]	REAL300004728820	0	54	0.0	-79.48	384.18	6.55	-72.93
O=C([O-])CC1(CC(=O)NCC2(C[NH+]3CCOCC3)CCCCC2)CC1	REAL300004728821	0	57	0.0	-64.65	400.28	8.30	-56.35
O=C([O-])C1=NC(C(=O)NCC2(C[NH+]3CCOCC3)CCCCC2)=CS1	REAL300004728822	1	50	0.0	-57.05	378.31	5.86	-51.19
COC(C(=O)[O-])C(=O)NCC1(C[NH+]2CCOCC2)CCCCC1	REAL300004728823	0	51	0.0	-64.52	364.10	6.34	-58.18
C[C@]1(C(=O)NCC2(C[NH+]3CCOCC3)CCCCC2)C[C@H]1C(=O)[O-]	REAL300004728824	0	54	0.0	-74.46	382.21	8.17	-66.29
CC1=C(C(=O)NCC2(C[NH+]3CCOCC3)CCCCC2)C=C(C(=O)[O-])S1	REAL300004728825	0	54	0.0	-61.42	398.06	8.56	-52.86
CC1=C(C(=O)[O-])C=CC(F)=C1C(=O)NCC1(C[NH+]2CCOCC2)CCCCC1	REAL300004728826	0	57	0.0	-67.39	409.92	9.48	-57.91
O=C([O-])C1=NC=CC=C1CCC(=O)NCC1(C[NH+]2CCOCC2)CCCCC1	REAL300004728827	0	59	0.0	-73.91	421.75	8.11	-65.80
O=C([O-])C12CC(C(=O)NCC3(C[NH+]4CCOCC4)CCCCC3)(C1)OC2	REAL300004728828	0	56	0.0	-68.58	399.45	6.21	-62.37
CC(C(=O)[O-])C(=O)NCC1(C[NH+]2CCOCC2)CCCCC1	REAL300004728829	0	50	0.0	-71.91	350.71	7.26	-64.65
O=C(/C=C/C1=CC=C(C(=O)[O-])C=C1)NCC1(C[NH+]2CCOCC2)CCCCC1	REAL300004728830	0	58	0.0	-78.73	422.27	9.77	-68.96
CC1CC1(C(=O)[O-])C(=O)NCC1(C[NH+]2CCOCC2)CCCCC1	REAL300004728831	0	54	0.0	-61.09	374.54	7.91	-53.18
O=C([O-])C1(C(=O)NCC2(C[NH+]3CCOCC3)CCCCC2)CC2(CCC2)C1	REAL300004728832	0	61	0.0	-42.18	417.88	9.39	-32.79
CN1N=CC(C(=O)[O-])=C1C(=O)NCC1(C[NH+]2CCOCC2)CCCCC1	REAL300004728833	0	54	0.0	-89.93	378.98	7.20	-82.73
O=C([O-])C1=COC2=C1NC(C(=O)NCC1(C[NH+]3CCOCC3)CCCCC1)=C2	REAL300004728834	0	55	0.0	-67.28	405.11	6.90	-60.38
CC1=C(C(=O)[O-])C=CC=C1C(=O)NCC1(C[NH+]2CCOCC2)CCCCC1	REAL300004728835	0	57	0.0	-85.27	398.22	9.25	-76.02
O=C([O-])C1=CC=C(C=CC(=O)NCC2(C[NH+]3CCOCC3)CCCCC2)C=N1	REAL300004728836	0	57	0.0	-81.73	419.10	8.13	-73.60
C=C1CCC1(C(=O)[O-])C(=O)NCC1(C[NH+]2CCOCC2)CCCCC1	REAL300004728837	0	55	0.0	-52.58	388.95	8.20	-44.38
O=C([O-])C1=CSC(C(=O)NCC2(C[NH+]3CCOCC3)CCCCC2)=C1	REAL300004728838	0	51	0.0	-82.05	381.84	7.72	-74.33
O=C([O-])[C@H]1[C@@H]2CC[C@@H](O2)[C@H]1C(=O)NCC1(C[NH+]2CCOCC2)CCCCC1	REAL300004728839	0	59	0.0	-57.79	399.96	7.85	-49.94
CC(C)[C@]1(C(=O)NCC2(C[NH+]3CCOCC3)CCCCC2)C[C@H]1C(=O)[O-]	REAL300004728840	0	60	0.0	-66.55	411.84	8.69	-57.86
CC1=CC(C(=O)[O-])=CC=C1CC(=O)NCC1(C[NH+]2CCOCC2)CCCCC1	REAL300004728841	0	60	0.0	-83.76	429.43	9.77	-73.99
O=C([O-])C1=CSC(CC(=O)NCC2(C[NH+]3CCOCC3)CCCCC2)=C1	REAL300004728842	0	54	0.0	-91.57	404.80	8.58	-82.99
O=C([O-])C1=CC=C(CC(=O)NCC2(C[NH+]3CCOCC3)CCCCC2)C=C1F	REAL300004728843	0	57	0.0	-92.35	418.02	9.43	-82.92
CC1(C)[C@H](C(=O)[O-])[C@@H]1C(=O)NCC1(C[NH+]2CCOCC2)CCCCC1	REAL300004728844	0	57	0.0	-64.26	390.11	8.25	-56.01
O=C([O-])C12CCC(C(=O)NCC3(C[NH+]4CCOCC4)CCCCC3)(CC1)CC2	REAL300004728845	0	64	0.0	-79.12	432.34	9.63	-69.49
CN(CC(C)(C)C[NH+]1CCOCC1)C(=O)C1=CC=C(C(=O)[O-])C=C1	REAL300004728846	1	50	0.0	-74.45	360.51	8.48	-65.97
CN(CC(C)(C)C[NH+]1CCOCC1)C(=O)C1=CC=CC(OCC(=O)[O-])=C1	REAL300004728847	1	54	0.0	-78.82	389.89	8.55	-70.27
CN(CC(C)(C)C[NH+]1CCOCC1)C(=O)C1=CC=CC(C(=O)[O-])=C1	REAL300004728848	1	50	0.0	-81.69	358.82	8.27	-73.42
CN(CC(C)(C)C[NH+]1CCOCC1)C(=O)C1=CC=C(C(=O)[O-])S1	REAL300004728849	1	47	0.0	-75.04	349.62	7.33	-67.71
CN(CC(C)(C)C[NH+]1CCOCC1)C(=O)C1=CC=CC(C(=O)[O-])=N1	REAL300004728850	1	49	0.0	-66.70	355.64	7.52	-59.18
CC(SC1=CC=CC=C1C(=O)N(C)CC(C)(C)C[NH+]1CCOCC1)C(=O)[O-]	REAL300004728851	1	57	0.0	-79.82	416.39	10.13	-69.69
CN(CC(C)(C)C[NH+]1CCOCC1)C(=O)CCC1=CC=C(C(=O)[O-])C=C1	REAL300004728852	1	56	0.0	-79.28	406.09	10.17	-69.11
CN(CC(C)(C)C[NH+]1CCOCC1)C(=O)C1=CC=NC(C(=O)[O-])=C1	REAL300004728853	1	49	0.0	-84.41	354.53	6.73	-77.68
CN(CC(C)(C)C[NH+]1CCOCC1)C(=O)C=CC1=CC=C(C(=O)[O-])C=C1	REAL300004728854	1	54	0.0	-79.13	393.70	9.85	-69.28
CN(CC(C)(C)C[NH+]1CCOCC1)C(=O)C1=CC(C(=O)[O-])=CC([N+](=O)[O-])=C1	REAL300004728855	1	52	0.0	-65.12	386.92	9.14	-55.98
CN(CC(C)(C)C[NH+]1CCOCC1)C(=O)C1=CC(C(=O)[O-])=CC([N+](=O)[O-])=C1	REAL300004728856	1	52	0.0	-65.12	386.92	9.14	-55.98
CN(CC(C)(C)C[NH+]1CCOCC1)C(=O)C1=CC=C(C(=O)[O-])O1	REAL300004728857	1	47	0.0	-68.36	344.12	7.08	-61.28
CN(CC(C)(C)C[NH+]1CCOCC1)C(=O)CCC1=CC=CC=C1C(=O)[O-]	REAL300004728858	1	56	0.0	-73.18	400.50	10.06	-63.12
CC1=CC(C(=O)N(C)CC(C)(C)C[NH+]2CCOCC2)=CC(C)=C1OCC(=O)[O-]	REAL300004728859	1	60	0.0	-77.48	433.91	10.10	-67.38
CN(CC(C)(C)C[NH+]1CCOCC1)C(=O)CC1=CC=CC(C(=O)[O-])=C1	REAL300004728860	1	53	0.0	-75.13	384.41	9.34	-65.79
CN(CC(C)(C)C[NH+]1CCOCC1)C(=O)C1CCCC(C(=O)[O-])C1	REAL300004728861	1	56	0.0	-82.16	383.00	8.64	-73.52
CN(CC(C)(C)C[NH+]1CCOCC1)C(=O)C1=CC=C(C(=O)[O-])N=C1	REAL300004728862	1	49	0.0	-79.38	354.57	6.50	-72.88
CN(CC(C)(C)C[NH+]1CCOCC1)C(=O)C1=CC=C(C(=O)[O-])C=N1	REAL300004728863	1	49	0.0	-66.00	354.00	7.53	-58.47
CN(CC(C)(C)C[NH+]1CCOCC1)C(=O)CC(C)(C)CC(=O)[O-]	REAL300004728864	1	55	0.0	-73.11	369.17	8.11	-65.00
CN(CC(C)(C)C[NH+]1CCOCC1)C(=O)C1=CC=C(C(=O)[O-])C=C1F	REAL300004728865	1	50	0.0	-73.66	372.09	8.60	-65.06
CN(CC(C)(C)C[NH+]1CCOCC1)C(=O)C1=CN=C(C(=O)[O-])C=N1	REAL300004728866	1	48	0.0	-71.47	350.49	5.72	-65.75
CN(CC(C)(C)C[NH+]1CCOCC1)C(=O)[C@H]1CC[C@H](C(=O)[O-])CC1	REAL300004728867	1	56	0.0	-73.93	384.51	8.76	-65.17
CN(CC(C)(C)C[NH+]1CCOCC1)C(=O)C1CCC(C(=O)[O-])CC1	REAL300004728868	1	56	0.0	-75.57	381.23	8.60	-66.97
CN(CC(C)(C)C[NH+]1CCOCC1)C(=O)CC1=CC=C(C(=O)[O-])C=C1	REAL300004728869	1	53	0.0	-84.13	384.68	9.36	-74.77
CN(CC(C)(C)C[NH+]1CCOCC1)C(=O)CN1C=C(C(=O)[O-])N=N1	REAL300004728870	1	49	0.0	-85.63	361.85	5.29	-80.34
CC1=NC(C(=O)N(C)CC(C)(C)C[NH+]2CCOCC2)=CC=C1C(=O)[O-]	REAL300004728871	1	52	0.0	-69.66	371.10	8.03	-61.63
CN(CC(C)(C)C[NH+]1CCOCC1)C(=O)C1=CC=C(C(=O)[O-])C=C1	REAL300004728872	1	50	0.0	-74.45	360.51	8.48	-65.97
CN(CC(C)(C)C[NH+]1CCOCC1)C(=O)[C@H]1CC[C@@H](C(=O)[O-])C1	REAL300004728873	1	53	0.0	-74.31	367.35	8.15	-66.16
CN(CC(C)(C)C[NH+]1CCOCC1)C(=O)C1=CC=CC(CC(=O)[O-])=C1	REAL300004728874	1	53	0.0	-78.80	380.98	9.04	-69.76
CN(CC(C)(C)C[NH+]1CCOCC1)C(=O)C1=C(CC(=O)[O-])OC=C1	REAL300004728875	1	50	0.0	-79.36	361.26	7.31	-72.05
CC1=COC(CC(=O)[O-])=C1C(=O)N(C)CC(C)(C)C[NH+]1CCOCC1	REAL300004728876	1	53	0.0	-75.50	388.39	8.13	-67.37
CN(CC(C)(C)C[NH+]1CCOCC1)C(=O)C1=CC(C(=O)[O-])=CC=N1	REAL300004728877	1	49	0.0	-75.33	355.10	7.56	-67.77
CN(CC(C)(C)C[NH+]1CCOCC1)C(=O)C12CC(C(=O)[O-])(C1)C2	REAL300004728878	1	51	0.0	-73.19	361.38	8.18	-65.01
CN(CC(C)(C)C[NH+]1CCOCC1)C(=O)C1(C(=O)[O-])CCC1	REAL300004728879	1	50	0.0	-64.60	342.37	7.13	-57.47
CN(CC(C)(C)C[NH+]1CCOCC1)C(=O)C(C)(C)C(=O)[O-]	REAL300004728880	1	49	0.0	-80.18	333.51	7.43	-72.75
CN(CC(C)(C)C[NH+]1CCOCC1)C(=O)CC1CCC(C(=O)[O-])CC1	REAL300004728881	1	59	0.0	-73.33	400.85	9.56	-63.77
CN(CC(C)(C)C[NH+]1CCOCC1)C(=O)C12CCC(C(=O)[O-])(CC1)C2	REAL300004728882	1	57	0.0	-83.02	386.00	8.75	-74.27
CN(CC(C)(C)C[NH+]1CCOCC1)C(=O)C12CCC(C(=O)[O-])(CC1)CC2	REAL300004728883	1	60	0.0	-76.69	398.05	9.14	-67.55
CN(CC(C)(C)C[NH+]1CCOCC1)C(=O)CC(C)(C)CC(=O)[O-]	REAL300004728884	1	55	0.0	-73.11	369.17	8.11	-65.00
CN(CC(C)(C)C[NH+]1CCOCC1)C(=O)CCCC(=O)[O-]	REAL300004728885	1	49	0.0	-76.20	346.82	7.28	-68.92
CC(CC(=O)[O-])CC(=O)N(C)CC(C)(C)C[NH+]1CCOCC1	REAL300004728886	1	52	0.0	-75.20	359.42	7.72	-67.48
CN(CC(C)(C)C[NH+]1CCOCC1)C(=O)C1=CC=NC2=C(C(=O)[O-])C=NN21	REAL300004728887	1	52	0.0	-88.77	388.55	7.31	-81.46
CN(CC(C)(C)C[NH+]1CCOCC1)C(=O)C1=C(CC(=O)[O-])C2=CC=CC=C2N1	REAL300004728888	1	57	0.0	-81.00	416.67	8.98	-72.02
CN(CC(C)(C)C[NH+]1CCOCC1)C(=O)C1=NOC(C(=O)[O-])=C1	REAL300004728889	1	46	0.0	-67.96	338.55	6.48	-61.48
CN(CC(C)(C)C[NH+]1CCOCC1)C(=O)C1(C(=O)[O-])CCCC1	REAL300004728890	1	53	0.0	-61.88	355.62	7.73	-54.15
CC1=C(C(=O)N(C)CC(C)(C)C[NH+]2CCOCC2)C=C(C(=O)[O-])O1	REAL300004728891	1	50	0.0	-69.59	357.93	7.46	-62.13
CC1=C(C(=O)[O-])OC(C(=O)N(C)CC(C)(C)C[NH+]2CCOCC2)=C1	REAL300004728892	1	50	0.0	-68.80	362.05	7.66	-61.14
CN(CC(C)(C)C[NH+]1CCOCC1)C(=O)CN1C=C(C(=O)[O-])C=N1	REAL300004728893	1	50	0.0	-82.16	366.80	6.78	-75.38
CN(CC(C)(C)C[NH+]1CCOCC1)C(=O)C1=CC=C(C=CC(=O)[O-])O1	REAL300004728894	1	51	0.0	-70.83	377.24	8.31	-62.52
CN(CC(C)(C)C[NH+]1CCOCC1)C(=O)C1(C(=O)[O-])CC2(CCC2)C1	REAL300004728895	1	57	0.0	-65.19	389.25	8.91	-56.28
CN(CC(C)(C)C[NH+]1CCOCC1)C(=O)C1=CC=C(OCC(=O)[O-])C=C1	REAL300004728896	1	54	0.0	-73.33	391.53	8.76	-64.57
CN(CC(C)(C)C[NH+]1CCOCC1)C(=O)CCSCC(=O)[O-]	REAL300004728897	1	50	0.0	-72.47	369.85	7.87	-64.60
CN(CC(C)(C)C[NH+]1CCOCC1)C(=O)C1=CC=C(C(=O)[O-])C=N1	REAL300004728898	1	49	0.0	-66.00	354.00	7.53	-58.47
CN(CC(C)(C)C[NH+]1CCOCC1)C(=O)COCC(=O)[O-]	REAL300004728899	1	47	0.0	-78.89	338.95	6.47	-72.42
CN(CC(C)(C)C[NH+]1CCOCC1)C(=O)C1=CC(C(=O)[O-])=NN1C	REAL300004728900	1	50	0.0	-76.37	359.57	6.20	-70.17
C[C@@H]1C[C@H](C(=O)N(C)CC(C)(C)C[NH+]2CCOCC2)O[C@H]1C(=O)[O-]	REAL300004728901	1	54	0.0	-80.72	381.75	8.12	-72.60
CN(CC(C)(C)C[NH+]1CCOCC1)C(=O)C(C)(C)CCC(=O)[O-]	REAL300004728902	1	55	0.0	-80.58	371.50	7.84	-72.74
CN(CC(C)(C)C[NH+]1CCOCC1)C(=O)C1=CC=C(CC(=O)[O-])C=C1	REAL300004728903	1	53	0.0	-72.60	382.69	9.27	-63.33
CN(CC(C)(C)C[NH+]1CCOCC1)C(=O)C1=CC=C(C=CC(=O)[O-])C=C1	REAL300004728904	1	54	0.0	-76.86	392.61	9.78	-67.08
CN(CC(C)(C)C[NH+]1CCOCC1)C(=O)C=CC1=CC(C(=O)[O-])=CO1	REAL300004728905	1	51	0.0	-76.05	378.23	8.10	-67.95
CN(CC(C)(C)C[NH+]1CCOCC1)C(=O)C1=CC=CC=C1CCC(=O)[O-]	REAL300004728906	1	56	0.0	-77.09	400.06	9.80	-67.29
CN(CC(C)(C)C[NH+]1CCOCC1)C(=O)COCC1=C(C(=O)[O-])N=CO1	REAL300004728907	1	53	0.0	-85.63	392.79	4.36	-81.27
CN(CC(C)(C)C[NH+]1CCOCC1)C(=O)C=CC1=CC=C(C(=O)[O-])O1	REAL300004728908	1	51	0.0	-73.45	379.79	8.46	-64.99
CN(CC(C)(C)C[NH+]1CCOCC1)C(=O)[C@H]1CC[C@@H](C(=O)[O-])C1	REAL300004728909	1	53	0.0	-74.31	367.35	8.15	-66.16
CC1=CC=C(C(=O)N(C)CC(C)(C)C[NH+]2CCOCC2)C=C1C(=O)[O-]	REAL300004728910	1	53	0.0	-82.74	373.05	8.81	-73.93
CN(CC(C)(C)C[NH+]1CCOCC1)C(=O)C1=CN=CC(C(=O)[O-])=C1	REAL300004728911	1	49	0.0	-72.32	361.38	6.73	-65.59
CC1=NC=C(C(=O)[O-])C=C1C(=O)N(C)CC(C)(C)C[NH+]1CCOCC1	REAL300004728912	1	52	0.0	-68.83	375.28	7.37	-61.46
CN(CC(C)(C)C[NH+]1CCOCC1)C(=O)CN1C=CC(C(=O)[O-])=N1	REAL300004728913	1	50	0.0	-87.45	365.74	6.79	-80.66
CN(CC(C)(C)C[NH+]1CCOCC1)C(=O)CCCN1C=CC(C(=O)[O-])=N1	REAL300004728914	1	56	0.0	-90.78	409.70	8.22	-82.56
CN(CC(C)(C)C[NH+]1CCOCC1)C(=O)[C@H]1CC[C@H]1C(=O)[O-]	REAL300004728915	1	50	0.0	-70.80	346.79	8.25	-62.55
CN(CC(C)(C)C[NH+]1CCOCC1)C(=O)[C@H]1CC[C@@H](CCC(=O)[O-])O1	REAL300004728916	1	57	0.0	-82.09	400.17	8.39	-73.70
CN(CC(C)(C)C[NH+]1CCOCC1)C(=O)CC[C@@H]1C[C@H](C(=O)[O-])CO1	REAL300004728917	1	57	0.0	-70.93	405.17	7.62	-63.31
CN(CC(C)(C)C[NH+]1CCOCC1)C(=O)[C@H]1CC[C@H]1C(=O)[O-]	REAL300004728918	1	50	0.0	-70.80	346.79	8.25	-62.55
CC1=C(C(=O)N(C)CC(C)(C)C[NH+]2CCOCC2)OC(C(=O)[O-])=C1	REAL300004728919	1	50	0.0	-69.02	361.86	7.77	-61.25
CN(CC(C)(C)C[NH+]1CCOCC1)C(=O)[C@@H]1C2C=CC(CC2)[C@@H]1C(=O)[O-]	REAL300004728920	1	58	0.0	-62.79	389.53	9.67	-53.12
CCC(C(=O)[O-])C(=O)N(C)CC(C)(C)C[NH+]1CCOCC1	REAL300004728921	1	49	0.0	-60.86	340.77	6.92	-53.94
CC(C)C(C(=O)[O-])C(=O)N(C)CC(C)(C)C[NH+]1CCOCC1	REAL300004728922	1	52	0.0	-60.96	356.85	7.50	-53.46
CN(CC(C)(C)C[NH+]1CCOCC1)C(=O)[C@H]1CCCC[C@H]1C(=O)[O-]	REAL300004728923	1	56	0.0	-74.26	366.93	8.87	-65.39
CN(CC(C)(C)CN1CCOCC1)C(=O)C[N@@H+]1CCCC(C(=O)[O-])C1	REAL300004728924	0	58	0.0	-48.02	399.45	7.40	-40.62
CN(CC(C)(C)CN1CCOCC1)C(=O)C[N@H+]1CCCC(C(=O)[O-])C1	REAL300004728924	1	58	0.0	-44.85	397.27	6.97	-37.88
CN(CC(C)(C)C[NH+]1CCOCC1)C(=O)C1(C(=O)[O-])CC1C1=CC=CC=C1	REAL300004728925	1	57	0.0	-70.04	404.52	10.07	-59.97
CN(CC(C)(C)C[NH+]1CCOCC1)C(=O)C1=C(CC(=O)[O-])C2=CC=CC=C2N1	REAL300004728926	1	57	0.0	-81.00	416.67	8.98	-72.02
CN(CC(C)(C)C[NH+]1CCOCC1)C(=O)CN1C=C(C(=O)[O-])C2=CC=CC=C21	REAL300004728927	1	57	0.0	-91.05	418.04	10.76	-80.29
CN(CC(C)(C)C[NH+]1CCOCC1)C(=O)C1CC2(CC2C(=O)[O-])C1	REAL300004728928	1	54	0.0	-78.13	382.39	9.00	-69.13
CN(CC(C)(C)C[NH+]1CCOCC1)C(=O)[C@H]1C[C@@H](C(=O)[O-])C1	REAL300004728929	1	50	0.0	-75.54	350.37	7.60	-67.94
CC(C)[C@@]1(C(=O)[O-])C[C@@H]1C(=O)N(C)CC(C)(C)C[NH+]1CCOCC1	REAL300004728930	1	56	0.0	-81.24	389.89	9.67	-71.57
CC1=CC=C(C(=O)[O-])C=C1C(=O)N(C)CC(C)(C)C[NH+]1CCOCC1	REAL300004728931	1	53	0.0	-68.65	378.78	8.90	-59.75
CN(CC(C)(C)C[NH+]1CCOCC1)C(=O)C1CC(C)(C(=O)[O-])C1	REAL300004728932	1	53	0.0	-68.23	367.25	8.00	-60.23
CN(CC(C)(C)C[NH+]1CCOCC1)C(=O)C1=C(C(=O)[O-])SC=C1	REAL300004728933	1	47	0.0	-80.15	348.81	8.21	-71.94
CN(CC(C)(C)C[NH+]1CCOCC1)C(=O)C1=CC(C(=O)[O-])=NN1	REAL300004728934	1	47	0.0	-82.77	339.93	5.24	-77.53
CC1=C(C(=O)[O-])C=NC=C1C(=O)N(C)CC(C)(C)C[NH+]1CCOCC1	REAL300004728935	1	52	0.0	-74.04	365.79	6.96	-67.08
CCCC(C(=O)[O-])C(=O)N(C)CC(C)(C)C[NH+]1CCOCC1	REAL300004728936	1	52	0.0	-61.82	363.90	7.69	-54.13
CC1=CC(C(=O)[O-])=CC=C1C(=O)N(C)CC(C)(C)C[NH+]1CCOCC1	REAL300004728937	1	53	0.0	-77.07	374.95	8.79	-68.28
CN(CC(C)(C)C[NH+]1CCOCC1)C(=O)C1=CC=C(C(=O)[O-])C=C1Cl	REAL300004728938	1	50	0.0	-73.46	378.64	8.89	-64.57
CN(CC(C)(C)C[NH+]1CCOCC1)C(=O)C1CC2(CC(C(=O)[O-])C2)C1	REAL300004728939	1	57	0.0	-76.88	399.57	9.47	-67.41
COC1=CC(C(=O)[O-])=NC(C(=O)N(C)CC(C)(C)C[NH+]2CCOCC2)=C1	REAL300004728940	1	53	0.0	-64.89	385.36	6.84	-58.05
CN(CC(C)(C)C[NH+]1CCOCC1)C(=O)C1=CC=C(C(=O)[O-])N1C	REAL300004728941	1	51	0.0	-77.68	359.11	7.52	-70.16
CN(CC(C)(C)C[NH+]1CCOCC1)C(=O)C1(C(=O)[O-])CC=CC1	REAL300004728942	1	51	0.0	-63.03	347.00	7.68	-55.35
CN(CC(C)(C)C[NH+]1CCOCC1)C(=O)C1=CC=C(CCC(=O)[O-])C=C1	REAL300004728943	1	56	0.0	-72.79	404.09	10.07	-62.72
CC1=NNC(C(=O)N(C)CC(C)(C)C[NH+]2CCOCC2)=C1C(=O)[O-]	REAL300004728944	1	50	0.0	-65.49	361.46	5.24	-60.25
CN(CC(C)(C)C[NH+]1CCOCC1)C(=O)CC1(CC(=O)[O-])CC1	REAL300004728945	1	53	0.0	-67.43	370.72	8.39	-59.04
CN(CC(C)(C)C[NH+]1CCOCC1)C(=O)C1CC2(C1)C(C(=O)[O-])C2(F)F	REAL300004728946	1	54	0.0	-71.65	392.18	9.09	-62.56
CN(CC(C)(C)C[NH+]1CCOCC1)C(=O)C1=CSC(C(=O)[O-])=N1	REAL300004728947	1	46	0.0	-64.43	347.26	6.38	-58.05
COC(C(=O)[O-])C(=O)N(C)CC(C)(C)C[NH+]1CCOCC1	REAL300004728948	1	47	0.0	-72.01	334.78	5.99	-66.02
CN(CC(C)(C)C[NH+]1CCOCC1)C(=O)[C@@]1(C)C[C@H]1C(=O)[O-]	REAL300004728949	1	50	0.0	-67.63	349.75	7.30	-60.33
CC1=C(C(=O)N(C)CC(C)(C)C[NH+]2CCOCC2)C=C(C(=O)[O-])S1	REAL300004728950	1	50	0.0	-70.86	368.12	8.08	-62.78
CN(CC(C)(C)C[NH+]1CCOCC1)C(=O)C1=CC2=C(SC(C(=O)[O-])=C2)S1	REAL300004728951	1	50	0.0	-81.70	385.12	8.75	-72.95
COC1=CC(C(=O)[O-])=C(Cl)C(C(=O)N(C)CC(C)(C)C[NH+]2CCOCC2)=C1	REAL300004728952	1	54	0.0	-75.07	397.29	7.91	-67.16
CC1=C(C(=O)[O-])C=CC(F)=C1C(=O)N(C)CC(C)(C)C[NH+]1CCOCC1	REAL300004728953	1	53	0.0	-68.69	379.81	8.81	-59.88
CN(CC(C)(C)C[NH+]1CCOCC1)C(=O)C1=CC2=C(C(=O)[O-])C=CC=C2S1	REAL300004728954	1	53	0.0	-88.24	390.47	9.44	-78.80
CN(CC(C)(C)C[NH+]1CCOCC1)C(=O)CCC1=CC=CN=C1C(=O)[O-]	REAL300004728955	1	55	0.0	-77.03	396.17	8.30	-68.73
CN(CC(C)(C)C[NH+]1CCOCC1)C(=O)C12CC(C(=O)[O-])(C1)CO2	REAL300004728956	1	52	0.0	-71.57	367.70	6.55	-65.02
CN(CC(C)(C)C[NH+]1CCOCC1)C(=O)/C=C/C1=CC=C(C(=O)[O-])C=C1	REAL300004728957	1	54	0.0	-79.14	393.71	9.85	-69.29
CC1CC1(C(=O)[O-])C(=O)N(C)CC(C)(C)C[NH+]1CCOCC1	REAL300004728958	1	50	0.0	-62.26	349.93	7.44	-54.82
CN(CC(C)(C)C[NH+]1CCOCC1)C(=O)C1(C(=O)[O-])CC2(CCC2)C1	REAL300004728959	1	57	0.0	-65.19	389.25	8.91	-56.28
CN(CC(C)(C)C[NH+]1CCOCC1)C(=O)C1=C(C(=O)[O-])C=NN1C	REAL300004728960	1	50	0.0	-76.21	365.65	6.22	-69.99
CN(CC(C)(C)C[NH+]1CCOCC1)C(=O)C1=CC2=C(N1)C(C(=O)[O-])=CS2	REAL300004728961	1	51	0.0	-71.29	384.73	8.04	-63.25
CN(CC(C)(C)C[NH+]1CCOCC1)C(=O)C1=CC2=C(C=C(C(=O)[O-])S2)N1	REAL300004728962	1	51	0.0	-79.44	385.09	8.22	-71.22
CN(CC(C)(C)C[NH+]1CCOCC1)C(=O)C1=CC2=C(N1)C(C(=O)[O-])=CO2	REAL300004728963	1	51	0.0	-72.60	376.22	7.18	-65.42
CC1=C(C(=O)[O-])C=CC=C1C(=O)N(C)CC(C)(C)C[NH+]1CCOCC1	REAL300004728964	1	53	0.0	-78.34	368.56	8.63	-69.71
CN(CC(C)(C)C[NH+]1CCOCC1)C(=O)C=CC1=CC=C(C(=O)[O-])N=C1	REAL300004728965	1	53	0.0	-80.62	389.48	8.08	-72.54
C=C1CCC1(C(=O)[O-])C(=O)N(C)CC(C)(C)C[NH+]1CCOCC1	REAL300004728966	1	51	0.0	-64.31	359.36	7.94	-56.37
CN(CC(C)(C)C[NH+]1CCOCC1)C(=O)C1=CC(C(=O)[O-])=CS1	REAL300004728967	1	47	0.0	-85.58	348.54	7.19	-78.39
CN(CC(C)(C)C[NH+]1CCOCC1)C(=O)[C@@H]1[C@H]2CC[C@H](O2)[C@@H]1C(=O)[O-]	REAL300004728968	1	55	0.0	-69.21	378.59	7.16	-62.05
CN(CC(C)(C)C[NH+]1CCOCC1)C(=O)C1=CC=CC2=C(C(=O)[O-])C=CC=C12	REAL300004728969	1	56	0.0	-80.83	397.33	10.34	-70.49
CC(C)[C@]1(C(=O)N(C)CC(C)(C)C[NH+]2CCOCC2)C[C@H]1C(=O)[O-]	REAL300004728970	1	56	0.0	-64.75	368.68	8.22	-56.53
CC1=CC(C(=O)[O-])=CC=C1CC(=O)N(C)CC(C)(C)C[NH+]1CCOCC1	REAL300004728971	1	56	0.0	-85.36	401.40	9.82	-75.54
CN(CC(C)(C)C[NH+]1CCOCC1)C(=O)CC1=CC(C(=O)[O-])=CS1	REAL300004728972	1	50	0.0	-83.12	376.18	8.50	-74.62
CN(CC(C)(C)C[NH+]1CCOCC1)C(=O)CC1=CC=C(C(=O)[O-])C(F)=C1	REAL300004728973	1	53	0.0	-87.01	389.24	9.39	-77.62
CN(CC(C)(C)C[NH+]1CCOCC1)C(=O)[C@H]1[C@@H](C(=O)[O-])C1(C)C	REAL300004728974	1	53	0.0	-82.49	363.03	7.98	-74.51
CN(CC(C)(C)C[NH+]1CCOCC1)C(=O)C1=C2CCCCC2=C(C(=O)[O-])S1	REAL300004728975	1	57	0.0	-76.02	404.23	9.70	-66.32
CN(CC(C)(C)C[NH+]1CCOCC1)C(=O)C12CCC(C(=O)[O-])(CC1)CC2	REAL300004728976	1	60	0.0	-76.69	398.05	9.14	-67.55
CN(C)C1=NC2=CC=CC=C2C(CNC(=O)C[N@@H+]2CCCC(C(=O)[O-])C2)=C1	REAL300004729055	0	53	0.0	-50.69	401.85	9.32	-41.37
CN(C)C1=NC2=CC=CC=C2C(CNC(=O)C[N@H+]2CCCC(C(=O)[O-])C2)=C1	REAL300004729055	1	53	0.0	-53.62	408.05	9.34	-44.28
CC(C)OC1=CC(CN(C(=O)C[N@@H+]2CCCC(C(=O)[O-])C2)C2CC2)=CC=N1	REAL300004729171	0	56	0.0	-48.03	418.69	9.07	-38.96
CC(C)OC1=CC(CN(C(=O)C[N@H+]2CCCC(C(=O)[O-])C2)C2CC2)=CC=N1	REAL300004729171	1	56	0.0	-52.63	419.68	9.33	-43.30
O=C([O-])C1CCC[N@@H+](CC(=O)NC(CO)C2=CC=C(C(F)(F)F)C=C2)C1	REAL300004729275	0	47	0.0	-50.48	381.12	6.08	-44.40
O=C([O-])C1CCC[N@H+](CC(=O)NC(CO)C2=CC=C(C(F)(F)F)C=C2)C1	REAL300004729275	1	47	0.0	-48.14	375.62	6.11	-42.03
CC1=CC=NC(C(NC(=O)C[N@@H+]2CCCC(C(=O)[O-])C2)C2CC2)=N1	REAL300004729377	0	48	0.0	-48.33	372.23	7.52	-40.81
CC1=CC=NC(C(NC(=O)C[N@H+]2CCCC(C(=O)[O-])C2)C2CC2)=N1	REAL300004729377	1	48	0.0	-48.54	366.73	7.57	-40.97
CCCC1=NC=C(CNC(=O)C[N@@H+]2CCCC(C(=O)[O-])C2)O1	REAL300004729457	0	45	0.0	-48.80	350.90	4.51	-44.29
CCCC1=NC=C(CNC(=O)C[N@H+]2CCCC(C(=O)[O-])C2)O1	REAL300004729457	1	45	0.0	-51.23	357.64	4.55	-46.68
O=C([O-])C1CCC[N@H+](CC(=O)N2CCC3=C(C2)C(=O)NC=N3)C1	REAL300004729553	0	43	0.0	-50.52	324.71	5.94	-44.58
O=C([O-])C1CCC[N@@H+](CC(=O)N2CCC3=C(C2)C(=O)NC=N3)C1	REAL300004729553	1	43	0.0	-51.30	332.18	6.38	-44.92
NC1=NC=C2CCN(C(=O)C[N@@H+]3CCCC(C(=O)[O-])C3)CC2=N1	REAL300004729652	0	44	0.0	-50.39	338.26	7.01	-43.38
NC1=NC=C2CCN(C(=O)C[N@H+]3CCCC(C(=O)[O-])C3)CC2=N1	REAL300004729652	1	44	0.0	-51.46	338.15	7.03	-44.43
O=C([O-])C1CCC[N@H+](CC(=O)N2CCC3=NNC(=O)C=C3C2)C1	REAL300004729758	0	43	0.0	-59.12	332.66	5.13	-53.99
O=C([O-])C1CCC[N@@H+](CC(=O)N2CCC3=NNC(=O)C=C3C2)C1	REAL300004729758	1	43	0.0	-57.88	332.80	5.13	-52.75
CC1CN(C(=O)C[N@@H+]2CCCC(C(=O)[O-])C2)CCN1CC(F)(F)F	REAL300004729877	0	48	0.0	-47.70	356.03	6.26	-41.44
CC1CN(C(=O)C[N@H+]2CCCC(C(=O)[O-])C2)CCN1CC(F)(F)F	REAL300004729877	1	48	0.0	-44.93	348.57	5.82	-39.11
O=C([O-])C1CCC[N@H+](CC(=O)N2CCCC(CC(F)(F)F)C2)C1	REAL300004730005	0	46	0.0	-45.48	342.43	8.60	-36.88
O=C([O-])C1CCC[N@@H+](CC(=O)N2CCCC(CC(F)(F)F)C2)C1	REAL300004730005	1	46	0.0	-48.93	349.09	9.06	-39.87
COC1=CC=C(C(C)(C)NC(=O)C[N@@H+]2CCCC(C(=O)[O-])C2)C(O)=C1	REAL300004730119	0	51	0.0	-50.98	380.02	5.44	-45.54
COC1=CC=C(C(C)(C)NC(=O)C[N@H+]2CCCC(C(=O)[O-])C2)C(O)=C1	REAL300004730119	1	51	0.0	-48.51	372.55	4.99	-43.52
O=C([O-])C1CCC[N@H+](CC(=O)NCC2=CC=CN=C2OCC(F)F)C1	REAL300004730241	0	46	0.0	-50.67	378.14	5.45	-45.22
O=C([O-])C1CCC[N@@H+](CC(=O)NCC2=CC=CN=C2OCC(F)F)C1	REAL300004730241	1	46	0.0	-52.37	371.40	5.41	-46.96
CC(C)C1=NN=C(C(C)NC(=O)C[N@@H+]2CCCC(C(=O)[O-])C2)N1	REAL300004730362	0	48	0.0	-50.60	366.06	6.28	-44.32
CC(C)C1=NN=C(C(C)NC(=O)C[N@H+]2CCCC(C(=O)[O-])C2)N1	REAL300004730362	1	48	0.0	-48.01	366.90	6.74	-41.27
O=C([O-])C1CCC[N@H+](CC(=O)N2CCCC2C2=NOC=N2)C1	REAL300004730438	0	42	0.0	-51.60	329.88	4.89	-46.71
O=C([O-])C1CCC[N@@H+](CC(=O)N2CCCC2C2=NOC=N2)C1	REAL300004730438	1	42	0.0	-50.92	323.21	4.86	-46.06
O=C([O-])C1CCC[N@H+](CC(=O)N2CCCN(CC(F)F)CC2)C1	REAL300004730572	0	48	0.0	-48.08	354.12	7.27	-40.81
O=C([O-])C1CCC[N@@H+](CC(=O)N2CCCN(CC(F)F)CC2)C1	REAL300004730572	1	48	0.0	-46.40	352.96	7.24	-39.16
O=C([O-])C1CCC[N@H+](CC(=O)N2CCC3=C(C2)N=CN3CCC2=CC=CC=C2)C1	REAL300004730684	0	57	0.0	-50.32	437.67	13.52	-36.80
O=C([O-])C1CCC[N@@H+](CC(=O)N2CCC3=C(C2)N=CN3CCC2=CC=CC=C2)C1	REAL300004730684	1	57	0.0	-47.17	431.52	13.55	-33.62
COC1=CC=C(C(C[NH+]2CCCC2)NC(=O)C2=CC=C(C(=O)[O-])C=C2)C=C1	REAL300004730717	0	51	0.0	-70.21	399.19	9.60	-60.61
COC1=CC=C(C(C[NH+]2CCCC2)NC(=O)C2=CC=CC(OCC(=O)[O-])=C2)C=C1	REAL300004730718	0	55	0.0	-76.07	421.13	10.96	-65.11
COC1=CC=C(C(C[NH+]2CCCC2)NC(=O)C2=CC=CC(C(=O)[O-])=C2)C=C1	REAL300004730719	0	51	0.0	-77.28	389.05	10.56	-66.72
COC1=CC=C(C(C[NH+]2CCCC2)NC(=O)C2=CC=C(C(=O)[O-])S2)C=C1	REAL300004730720	0	48	0.0	-61.64	382.48	9.67	-51.97
COC1=CC=C(C(C[NH+]2CCCC2)NC(=O)C2=CC=CC(C(=O)[O-])=N2)C=C1	REAL300004730721	0	50	0.0	-54.98	387.98	8.96	-46.02
COC1=CC=C(C(C[NH+]2CCCC2)NC(=O)CCC2=CC=C(C(=O)[O-])C=C2)C=C1	REAL300004730722	0	57	0.0	-77.14	436.11	12.15	-64.99
COC1=CC=C(C(C[NH+]2CCCC2)NC(=O)C2=CC=NC(C(=O)[O-])=C2)C=C1	REAL300004730723	0	50	0.0	-80.73	384.57	8.79	-71.94
COC1=CC=C(C(C[NH+]2CCCC2)NC(=O)C=CC2=CC=C(C(=O)[O-])C=C2)C=C1	REAL300004730724	0	55	0.0	-75.98	422.85	11.73	-64.25
COC1=CC=C(C(C[NH+]2CCCC2)NC(=O)C2=CC=C(C(=O)[O-])O2)C=C1	REAL300004730725	0	48	0.0	-60.54	385.61	8.01	-52.53
COC1=CC=C(C(C[NH+]2CCCC2)NC(=O)CCC2=CC=CC=C2C(=O)[O-])C=C1	REAL300004730726	0	57	0.0	-58.43	439.15	10.98	-47.45
COC1=CC=C(C(C[NH+]2CCCC2)NC(=O)CC2=CC=CC(C(=O)[O-])=C2)C=C1	REAL300004730727	0	54	0.0	-74.55	413.03	11.21	-63.34
COC1=CC=C(C(C[NH+]2CCCC2)NC(=O)C2CCCC(C(=O)[O-])C2)C=C1	REAL300004730728	0	57	0.0	-88.54	421.61	10.27	-78.27
COC1=CC=C(C(C[NH+]2CCCC2)NC(=O)C2=CC=C(C(=O)[O-])N=C2)C=C1	REAL300004730729	0	50	0.0	-69.93	385.75	8.89	-61.04
COC1=CC=C(C(C[NH+]2CCCC2)NC(=O)C2=CC=C(C(=O)[O-])C=N2)C=C1	REAL300004730730	0	50	0.0	-59.41	385.80	8.81	-50.60
COC1=CC=C(C(C[NH+]2CCCC2)NC(=O)CC(C)(C)CC(=O)[O-])C=C1	REAL300004730731	0	56	0.0	-65.51	410.96	9.15	-56.36
COC1=CC=C(C(C[NH+]2CCCC2)NC(=O)C2=CC=C(C(=O)[O-])C=C2F)C=C1	REAL300004730732	0	51	0.0	-68.15	406.34	9.80	-58.35
COC1=CC=C(C(C[NH+]2CCCC2)NC(=O)C2=CN=C(C(=O)[O-])C=N2)C=C1	REAL300004730733	0	49	0.0	-62.39	381.38	6.95	-55.44
COC1=CC=C(C(C[NH+]2CCCC2)NC(=O)[C@H]2CC[C@H](C(=O)[O-])CC2)C=C1	REAL300004730734	0	57	0.0	-68.95	413.57	10.79	-58.16
COC1=CC=C(C(C[NH+]2CCCC2)NC(=O)C2CCC(C(=O)[O-])CC2)C=C1	REAL300004730735	0	57	0.0	-73.11	420.28	10.25	-62.86
COC1=CC=C(C(C[NH+]2CCCC2)NC(=O)CC2=CC=C(C(=O)[O-])C=C2)C=C1	REAL300004730736	0	54	0.0	-77.95	426.49	10.40	-67.55
COC1=CC=C(C(C[NH+]2CCCC2)NC(=O)CN2C=C(C(=O)[O-])N=N2)C=C1	REAL300004730737	0	50	0.0	-78.38	403.63	6.38	-72.00
COC1=CC=C(C(C[NH+]2CCCC2)NC(=O)C2=CC=C(C(=O)[O-])C(C)=N2)C=C1	REAL300004730738	0	53	0.0	-58.59	403.14	9.36	-49.23
COC1=CC=C(C(C[NH+]2CCCC2)NC(=O)C2=CC=C(C(=O)[O-])C=C2)C=C1	REAL300004730739	0	51	0.0	-70.21	399.19	9.60	-60.61
COC1=CC=C(C(C[NH+]2CCCC2)NC(=O)[C@H]2CC[C@@H](C(=O)[O-])C2)C=C1	REAL300004730740	0	54	0.0	-70.97	408.98	9.32	-61.65
COC1=CC=C(C(C[NH+]2CCCC2)NC(=O)C2=CC=CC(CC(=O)[O-])=C2)C=C1	REAL300004730741	0	54	0.0	-72.69	412.06	11.45	-61.24
COC1=CC=C(C(C[NH+]2CCCC2)NC(=O)C2=C(CC(=O)[O-])OC=C2)C=C1	REAL300004730742	0	51	0.0	-66.60	401.63	8.53	-58.07
COC1=CC=C(C(C[NH+]2CCCC2)NC(=O)C2=C(CC(=O)[O-])OC=C2C)C=C1	REAL300004730743	0	54	0.0	-77.66	425.47	10.28	-67.38
COC1=CC=C(C(C[NH+]2CCCC2)NC(=O)C2=CC(C(=O)[O-])=CC=N2)C=C1	REAL300004730744	0	50	0.0	-65.18	385.99	8.83	-56.35
COC1=CC=C(C(C[NH+]2CCCC2)NC(=O)CC2CCC(C(=O)[O-])CC2)C=C1	REAL300004730745	0	60	0.0	-77.13	433.16	11.47	-65.66
COC1=CC=C(C(C[NH+]2CCCC2)NC(=O)CC(C)(C)CC(=O)[O-])C=C1	REAL300004730746	0	56	0.0	-65.51	410.96	9.15	-56.36
COC1=CC=C(C(C[NH+]2CCCC2)NC(=O)CCCC(=O)[O-])C=C1	REAL300004730747	0	50	0.0	-66.76	388.61	8.32	-58.44
COC1=CC=C(C(C[NH+]2CCCC2)NC(=O)CC(C)CC(=O)[O-])C=C1	REAL300004730748	0	53	0.0	-66.00	401.21	8.77	-57.23
COC1=CC=C(C(C[NH+]2CCCC2)NC(=O)C2=NOC(C(=O)[O-])=C2)C=C1	REAL300004730749	0	47	0.0	-56.93	369.24	8.12	-48.81
COC1=CC=C(C(C[NH+]2CCCC2)NC(=O)C2=C(C)OC(C(=O)[O-])=C2)C=C1	REAL300004730750	0	51	0.0	-64.73	402.32	8.77	-55.96
COC1=CC=C(C(C[NH+]2CCCC2)NC(=O)C2=CC(C)=C(C(=O)[O-])O2)C=C1	REAL300004730751	0	51	0.0	-56.66	392.73	9.52	-47.14
COC1=CC=C(C(C[NH+]2CCCC2)NC(=O)CN2C=C(C(=O)[O-])C=N2)C=C1	REAL300004730752	0	51	0.0	-74.30	408.55	7.87	-66.43
COC1=CC=C(C(C[NH+]2CCCC2)NC(=O)C2=CC=C(C=CC(=O)[O-])O2)C=C1	REAL300004730753	0	52	0.0	-61.95	407.93	10.12	-51.83
COC1=CC=C(C(C[NH+]2CCCC2)NC(=O)C2=CC=C(OCC(=O)[O-])C=C2)C=C1	REAL300004730754	0	55	0.0	-69.86	430.20	9.90	-59.96
COC1=CC=C(C(C[NH+]2CCCC2)NC(=O)CCSCC(=O)[O-])C=C1	REAL300004730755	0	51	0.0	-65.91	411.64	8.91	-57.00
COC1=CC=C(C(C[NH+]2CCCC2)NC(=O)C2=CC=C(C(=O)[O-])C=N2)C=C1	REAL300004730756	0	50	0.0	-59.41	385.80	8.81	-50.60
COC1=CC=C(C(C[NH+]2CCCC2)NC(=O)COCC(=O)[O-])C=C1	REAL300004730757	0	48	0.0	-67.97	380.74	7.57	-60.40
COC1=CC=C(C(C[NH+]2CCCC2)NC(=O)C2=CC(C(=O)[O-])=NN2C)C=C1	REAL300004730758	0	51	0.0	-76.34	384.33	8.07	-68.27
COC1=CC=C(C(C[NH+]2CCCC2)NC(=O)[C@H]2C[C@@H](C)[C@H](C(=O)[O-])O2)C=C1	REAL300004730759	0	55	0.0	-69.31	424.00	9.22	-60.09
COC1=CC=C(C(C[NH+]2CCCC2)NC(=O)C2=CC=C(CC(=O)[O-])C=C2)C=C1	REAL300004730760	0	54	0.0	-67.03	421.37	10.38	-56.65
COC1=CC=C(C(C[NH+]2CCCC2)NC(=O)C2=CC=C(C=CC(=O)[O-])C=C2)C=C1	REAL300004730761	0	55	0.0	-72.32	431.27	10.90	-61.42
COC1=CC=C(C(C[NH+]2CCCC2)NC(=O)C=CC2=CC(C(=O)[O-])=CO2)C=C1	REAL300004730762	0	52	0.0	-71.33	409.11	10.13	-61.20
COC1=CC=C(C(C[NH+]2CCCC2)NC(=O)C=CC2=CC=C(C(=O)[O-])O2)C=C1	REAL300004730763	0	52	0.0	-68.03	419.77	9.40	-58.63
COC1=CC=C(C(C[NH+]2CCCC2)NC(=O)[C@H]2CC[C@@H](C(=O)[O-])C2)C=C1	REAL300004730764	0	54	0.0	-70.97	408.98	9.32	-61.65
COC1=CC=C(C(C[NH+]2CCCC2)NC(=O)C2=CC=C(C)C(C(=O)[O-])=C2)C=C1	REAL300004730765	0	54	0.0	-78.56	408.09	11.19	-67.37
COC1=CC=C(C(C[NH+]2CCCC2)NC(=O)C2=CN=CC(C(=O)[O-])=C2)C=C1	REAL300004730766	0	50	0.0	-67.79	396.98	7.93	-59.86
COC1=CC=C(C(C[NH+]2CCCC2)NC(=O)C2=CC(C(=O)[O-])=CN=C2C)C=C1	REAL300004730767	0	53	0.0	-60.38	410.11	8.48	-51.90
COC1=CC=C(C(C[NH+]2CCCC2)NC(=O)CN2C=CC(C(=O)[O-])=N2)C=C1	REAL300004730768	0	51	0.0	-91.39	394.43	8.71	-82.68
COC1=CC=C(C(C[NH+]2CCCC2)NC(=O)[C@H]2CC[C@H]2C(=O)[O-])C=C1	REAL300004730769	0	51	0.0	-72.21	373.55	10.52	-61.69
COC1=CC=C(C(C[NH+]2CCCC2)NC(=O)[C@H]2CC[C@@H](CCC(=O)[O-])O2)C=C1	REAL300004730770	0	58	0.0	-72.19	445.65	9.66	-62.53
COC1=CC=C(C(C[NH+]2CCCC2)NC(=O)CC[C@@H]2C[C@H](C(=O)[O-])CO2)C=C1	REAL300004730771	0	58	0.0	-66.73	442.57	8.46	-58.27
COC1=CC=C(C(C[NH+]2CCCC2)NC(=O)[C@H]2CC[C@H]2C(=O)[O-])C=C1	REAL300004730772	0	51	0.0	-72.21	373.55	10.52	-61.69
COC1=CC=C(C(C[NH+]2CCCC2)NC(=O)[C@H]2C[C@H]2C(=O)[O-])C=C1	REAL300004730773	0	48	0.0	-56.27	375.58	8.28	-47.99
COC1=CC=C(C(C[NH+]2CCCC2)NC(=O)C2=C(C)C=C(C(=O)[O-])O2)C=C1	REAL300004730774	0	51	0.0	-56.98	392.61	9.62	-47.36
COC1=CC=C(C(C[NH+]2CCCC2)NC(=O)[C@@H]2C3C=CC(CC3)[C@@H]2C(=O)[O-])C=C1	REAL300004730775	0	59	0.0	-52.53	418.44	11.85	-40.68
CCC(C(=O)[O-])C(=O)NC(C[NH+]1CCCC1)C1=CC=C(OC)C=C1	REAL300004730776	0	50	0.0	-50.78	379.06	8.14	-42.64
COC1=CC=C(C(C[NH+]2CCCC2)NC(=O)C(C(=O)[O-])C(C)C)C=C1	REAL300004730777	0	53	0.0	-52.40	395.97	8.46	-43.94
COC1=CC=C(C(C[NH+]2CCCC2)NC(=O)[C@H]2CCCC[C@H]2C(=O)[O-])C=C1	REAL300004730778	0	57	0.0	-76.96	413.72	11.38	-65.58
COC1=CC=C(C(C[NH+]2CCCC2)NC(=O)CN2CCCC(C(=O)[O-])C2)C=C1	REAL300004730779	1	59	0.0	-68.08	439.28	7.72	-60.36
COC1=CC=C(C(C[NH+]2CCCC2)NC(=O)[C@@H]2C[C@H]2C(=O)[O-])C=C1	REAL300004730780	0	48	0.0	-64.15	378.14	8.26	-55.89
COC1=CC=C(C(C[NH+]2CCCC2)NC(=O)C2CC3(CC3C(=O)[O-])C2)C=C1	REAL300004730781	0	55	0.0	-73.86	412.80	11.03	-62.83
COC1=CC=C(C(C[NH+]2CCCC2)NC(=O)[C@H]2C[C@@H](C(=O)[O-])C2)C=C1	REAL300004730782	0	51	0.0	-72.85	381.97	9.67	-63.18
COC1=CC=C(C(C[NH+]2CCCC2)NC(=O)[C@H]2C[C@]2(C(=O)[O-])C(C)C)C=C1	REAL300004730783	0	57	0.0	-70.37	420.35	11.73	-58.64
COC1=CC=C(C(C[NH+]2CCCC2)NC(=O)C2=CC(C(=O)[O-])=CC=C2C)C=C1	REAL300004730784	0	54	0.0	-62.08	414.64	10.29	-51.79
COC1=CC=C(C(C[NH+]2CCCC2)NC(=O)C2CC(C)(C(=O)[O-])C2)C=C1	REAL300004730785	0	54	0.0	-62.64	411.07	9.17	-53.47
COC1=CC=C(C(C[NH+]2CCCC2)NC(=O)C2=CC(C(=O)[O-])=NN2)C=C1	REAL300004730786	0	48	0.0	-73.36	383.05	6.03	-67.33
COC1=CC=C(C(C[NH+]2CCCC2)NC(=O)C2=CN=CC(C(=O)[O-])=C2C)C=C1	REAL300004730787	0	53	0.0	-68.42	393.87	9.28	-59.14
CCCC(C(=O)[O-])C(=O)NC(C[NH+]1CCCC1)C1=CC=C(OC)C=C1	REAL300004730788	0	53	0.0	-54.11	405.56	8.82	-45.29
COC1=CC=C(C(C[NH+]2CCCC2)NC(=O)C2=CC=C(C(=O)[O-])C=C2C)C=C1	REAL300004730789	0	54	0.0	-70.74	414.61	10.29	-60.45
COC1=CC=C(C(C[NH+]2CCCC2)NC(=O)C2CC3(CC(C(=O)[O-])C3)C2)C=C1	REAL300004730790	0	58	0.0	-73.24	424.74	11.24	-62.00
COC1=CC=C(C(C[NH+]2CCCC2)NC(=O)C2=CC(OC)=CC(C(=O)[O-])=N2)C=C1	REAL300004730791	0	54	0.0	-58.58	427.02	7.20	-51.38
COC1=CC=C(C(C[NH+]2CCCC2)NC(=O)C2=CC=C(C(=O)[O-])N2C)C=C1	REAL300004730792	0	52	0.0	-59.89	383.96	9.59	-50.30
COC1=CC=C(C(C[NH+]2CCCC2)NC(=O)C2=CC=C(CCC(=O)[O-])C=C2)C=C1	REAL300004730793	0	57	0.0	-69.19	442.77	11.19	-58.00
COC1=CC=C(C(C[NH+]2CCCC2)NC(=O)CC2(CC(=O)[O-])CC2)C=C1	REAL300004730794	0	54	0.0	-65.26	409.57	9.86	-55.40
COC1=CC=C(C(C[NH+]2CCCC2)NC(=O)C2=CSC(C(=O)[O-])=N2)C=C1	REAL300004730795	0	47	0.0	-51.38	379.09	7.69	-43.69
COC1=CC=C(C(C[NH+]2CCCC2)NC(=O)C(OC)C(=O)[O-])C=C1	REAL300004730796	0	48	0.0	-54.60	374.79	7.35	-47.25
COC1=CC=C(C(C[NH+]2CCCC2)NC(=O)[C@@]2(C)C[C@H]2C(=O)[O-])C=C1	REAL300004730797	0	51	0.0	-69.83	374.66	10.40	-59.43
COC1=CC=C(C(C[NH+]2CCCC2)NC(=O)C2=C(C)SC(C(=O)[O-])=C2)C=C1	REAL300004730798	0	51	0.0	-58.20	397.44	10.37	-47.83
COC1=CC=C(C(C[NH+]2CCCC2)NC(=O)CCC2=CC=CN=C2C(=O)[O-])C=C1	REAL300004730799	0	56	0.0	-70.27	435.02	9.17	-61.10
COC1=CC=C(C(C[NH+]2CCCC2)NC(=O)C(C)C(=O)[O-])C=C1	REAL300004730800	0	47	0.0	-62.52	360.50	8.30	-54.22
COC1=CC=C(C(C[NH+]2CCCC2)NC(=O)/C=C/C2=CC=C(C(=O)[O-])C=C2)C=C1	REAL300004730801	0	55	0.0	-75.96	422.85	11.73	-64.23
COC1=CC=C(C(C[NH+]2CCCC2)NC(=O)C2=CC3=C(N2)C(C(=O)[O-])=CO3)C=C1	REAL300004730802	0	52	0.0	-65.00	415.71	7.75	-57.25
COC1=CC=C(C(C[NH+]2CCCC2)NC(=O)C2=CC=CC(C(=O)[O-])=C2C)C=C1	REAL300004730803	0	54	0.0	-76.04	399.74	11.23	-64.81
COC1=CC=C(C(C[NH+]2CCCC2)NC(=O)C=CC2=CC=C(C(=O)[O-])N=C2)C=C1	REAL300004730804	0	54	0.0	-76.56	429.45	9.02	-67.54
COC1=CC=C(C(C[NH+]2CCCC2)NC(=O)C2=CC(C(=O)[O-])=CS2)C=C1	REAL300004730805	0	48	0.0	-71.65	381.40	9.52	-62.13
COC1=CC=C(C(C[NH+]2CCCC2)NC(=O)[C@@H]2[C@H]3CC[C@H](O3)[C@@H]2C(=O)[O-])C=C1	REAL300004730806	0	56	0.0	-55.32	421.04	8.15	-47.17
COC1=CC=C(C(C[NH+]2CCCC2)NC(=O)[C@@]2(C(C)C)C[C@H]2C(=O)[O-])C=C1	REAL300004730807	0	57	0.0	-68.30	421.50	10.33	-57.97
COC1=CC=C(C(C[NH+]2CCCC2)NC(=O)CC2=CC=C(C(=O)[O-])C=C2C)C=C1	REAL300004730808	0	57	0.0	-79.78	440.54	10.75	-69.03
COC1=CC=C(C(C[NH+]2CCCC2)NC(=O)CC2=CC(C(=O)[O-])=CS2)C=C1	REAL300004730809	0	51	0.0	-81.58	406.26	10.49	-71.09
COC1=CC=C(C(C[NH+]2CCCC2)NC(=O)[C@H]2[C@@H](C(=O)[O-])C2(C)C)C=C1	REAL300004730810	0	54	0.0	-60.39	402.56	10.77	-49.62
CC1=NC(CNC(=O)C[N@@H+]2CCCC(C(=O)[O-])C2)=CC=C1C(C)O	REAL300004730921	0	49	0.0	-48.08	373.04	4.32	-43.76
CC1=NC(CNC(=O)C[N@H+]2CCCC(C(=O)[O-])C2)=CC=C1C(C)O	REAL300004730921	1	49	0.0	-51.06	377.84	4.28	-46.78
CC1(CCCO)CCCN1C(=O)C[N@@H+]1CCCC(C(=O)[O-])C1	REAL300004731003	0	50	0.0	-48.72	358.11	6.06	-42.66
CC1(CCCO)CCCN1C(=O)C[N@H+]1CCCC(C(=O)[O-])C1	REAL300004731003	1	50	0.0	-48.31	364.19	6.05	-42.26
CN1C=CN=C1C1CCCN1C(=O)C[N@@H+]1CCCC(C(=O)[O-])C1	REAL300004731087	0	47	0.0	-47.70	353.33	8.46	-39.24
CN1C=CN=C1C1CCCN1C(=O)C[N@H+]1CCCC(C(=O)[O-])C1	REAL300004731087	1	47	0.0	-49.16	359.08	8.47	-40.69
CCC1=CC=C(NC(=O)C[N@@H+]2CCCC(C(=O)[O-])C2)C=C1C	REAL300004731154	0	46	0.0	-49.11	349.82	9.26	-39.85
CCC1=CC=C(NC(=O)C[N@H+]2CCCC(C(=O)[O-])C2)C=C1C	REAL300004731154	1	46	0.0	-49.67	344.38	9.28	-40.39
O=C([O-])C1=CC=C(C(=O)N2CCC(O)(C[NH+]3CCOCC3)CC2)C=C1	REAL300004731182	0	49	0.0	-74.61	360.93	5.87	-68.74
O=C([O-])COC1=CC=CC(C(=O)N2CCC(O)(C[NH+]3CCOCC3)CC2)=C1	REAL300004731183	0	53	0.0	-83.66	391.22	6.17	-77.49
O=C([O-])C1=CC=CC(C(=O)N2CCC(O)(C[NH+]3CCOCC3)CC2)=C1	REAL300004731184	0	49	0.0	-86.27	360.15	5.86	-80.41
O=C([O-])C1=CC=C(C(=O)N2CCC(O)(C[NH+]3CCOCC3)CC2)S1	REAL300004731185	0	46	0.0	-71.96	354.48	5.15	-66.81
O=C([O-])C1=CC=CC(C(=O)N2CCC(O)(C[NH+]3CCOCC3)CC2)=N1	REAL300004731186	0	48	0.0	-53.00	358.32	4.91	-48.09
O=C([O-])C1=CC=C(CCC(=O)N2CCC(O)(C[NH+]3CCOCC3)CC2)C=C1	REAL300004731187	0	55	0.0	-80.25	408.69	7.75	-72.50
O=C([O-])C1=CC(C(=O)N2CCC(O)(C[NH+]3CCOCC3)CC2)=CC=N1	REAL300004731188	0	48	0.0	-84.14	358.32	4.17	-79.97
O=C([O-])C1=CC=C(C=CC(=O)N2CCC(O)(C[NH+]3CCOCC3)CC2)C=C1	REAL300004731189	0	53	0.0	-79.63	396.06	7.43	-72.20
O=C([O-])C1=CC(C(=O)N2CCC(O)(C[NH+]3CCOCC3)CC2)=CC([N+](=O)[O-])=C1	REAL300004731190	0	51	0.0	-62.81	390.68	6.58	-56.23
O=C([O-])C1=CC(C(=O)N2CCC(O)(C[NH+]3CCOCC3)CC2)=CC([N+](=O)[O-])=C1	REAL300004731191	0	51	0.0	-62.81	390.68	6.58	-56.23
O=C([O-])C1=CC=C(C(=O)N2CCC(O)(C[NH+]3CCOCC3)CC2)O1	REAL300004731192	0	46	0.0	-65.78	346.16	4.62	-61.16
O=C([O-])C1=CC=CC=C1CCC(=O)N1CCC(O)(C[NH+]2CCOCC2)CC1	REAL300004731193	0	55	0.0	-68.71	399.76	7.50	-61.21
O=C([O-])C1=CC=CC(CC(=O)N2CCC(O)(C[NH+]3CCOCC3)CC2)=C1	REAL300004731194	0	52	0.0	-89.76	387.30	6.93	-82.83
O=C([O-])C1(C(=O)N2CCC(O)(C[NH+]3CCOCC3)CC2)CC1	REAL300004731195	0	46	0.0	-66.17	333.04	4.33	-61.84
O=C([O-])C1(C(=O)N2CCC(O)(C[NH+]3CCOCC3)CC2)CC1	REAL300004731196	0	46	0.0	-66.17	333.04	4.33	-61.84
O=C([O-])C1CCCC(C(=O)N2CCC(O)(C[NH+]3CCOCC3)CC2)C1	REAL300004731197	0	55	0.0	-88.38	378.04	6.06	-82.32
O=C([O-])C1=CC=C(C(=O)N2CCC(O)(C[NH+]3CCOCC3)CC2)C=N1	REAL300004731198	0	48	0.0	-75.97	357.75	4.03	-71.94
O=C([O-])C1=CC=C(C(=O)N2CCC(O)(C[NH+]3CCOCC3)CC2)N=C1	REAL300004731199	0	48	0.0	-64.96	357.03	4.99	-59.97
CC(C)(CC(=O)[O-])CC(=O)N1CCC(O)(C[NH+]2CCOCC2)CC1	REAL300004731200	0	54	0.0	-75.00	371.81	5.72	-69.28
O=C([O-])C1=CC=C(C(=O)N2CCC(O)(C[NH+]3CCOCC3)CC2)C(F)=C1	REAL300004731201	0	49	0.0	-73.43	369.09	5.99	-67.44
O=C([O-])C1=CN=C(C(=O)N2CCC(O)(C[NH+]3CCOCC3)CC2)C=N1	REAL300004731202	0	47	0.0	-69.23	352.75	3.11	-66.12
O=C([C@H]1CC[C@H](C(=O)[O-])CC1)N1CCC(O)(C[NH+]2CCOCC2)CC1	REAL300004731203	0	55	0.0	-76.06	388.88	6.37	-69.69
O=C([O-])C1CCC(C(=O)N2CCC(O)(C[NH+]3CCOCC3)CC2)CC1	REAL300004731204	0	55	0.0	-86.34	377.37	6.03	-80.31
O=C([O-])C1=CC=C(CC(=O)N2CCC(O)(C[NH+]3CCOCC3)CC2)C=C1	REAL300004731205	0	52	0.0	-90.17	387.29	6.94	-83.23
O=C([O-])C1=CN(CC(=O)N2CCC(O)(C[NH+]3CCOCC3)CC2)N=N1	REAL300004731206	0	48	0.0	-92.06	364.48	2.87	-89.19
CC1=NC(C(=O)N2CCC(O)(C[NH+]3CCOCC3)CC2)=CC=C1C(=O)[O-]	REAL300004731207	0	51	0.0	-65.00	373.97	5.42	-59.58
O=C([O-])C1=CC=C(C(=O)N2CCC(O)(C[NH+]3CCOCC3)CC2)C=C1	REAL300004731208	0	49	0.0	-74.61	360.93	5.87	-68.74
O=C([O-])[C@@H]1CC[C@H](C(=O)N2CCC(O)(C[NH+]3CCOCC3)CC2)C1	REAL300004731209	0	52	0.0	-82.45	368.51	5.72	-76.73
O=C([O-])CC1=CC=CC(C(=O)N2CCC(O)(C[NH+]3CCOCC3)CC2)=C1	REAL300004731210	0	52	0.0	-83.30	382.33	6.66	-76.64
O=C([O-])CC1=C(C(=O)N2CCC(O)(C[NH+]3CCOCC3)CC2)C=CO1	REAL300004731211	0	49	0.0	-86.05	362.43	4.90	-81.15
CC1=COC(CC(=O)[O-])=C1C(=O)N1CCC(O)(C[NH+]2CCOCC2)CC1	REAL300004731212	0	52	0.0	-47.15	382.32	5.47	-41.68
O=C([O-])C1=CC=NC(C(=O)N2CCC(O)(C[NH+]3CCOCC3)CC2)=C1	REAL300004731213	0	48	0.0	-75.41	357.83	4.96	-70.45
O=C([O-])C12CC(C(=O)N3CCC(O)(C[NH+]4CCOCC4)CC3)(C1)C2	REAL300004731214	0	50	0.0	-74.02	360.78	5.61	-68.41
O=C([O-])C1(C(=O)N2CCC(O)(C[NH+]3CCOCC3)CC2)CCC1	REAL300004731215	0	49	0.0	-67.23	345.87	4.73	-62.50
CC(C)(C(=O)[O-])C(=O)N1CCC(O)(C[NH+]2CCOCC2)CC1	REAL300004731216	0	48	0.0	-57.15	333.59	4.00	-53.15
O=C([O-])C1CCC(CC(=O)N2CCC(O)(C[NH+]3CCOCC3)CC2)CC1	REAL300004731217	0	58	0.0	-73.43	399.09	6.95	-66.48
O=C([O-])C12CCC(C(=O)N3CCC(O)(C[NH+]4CCOCC4)CC3)(CC1)C2	REAL300004731218	0	56	0.0	-87.38	388.92	6.34	-81.04
O=C([O-])C12CCC(C(=O)N3CCC(O)(C[NH+]4CCOCC4)CC3)(CC1)CC2	REAL300004731219	0	59	0.0	-78.19	397.70	6.57	-71.62
CC(C)(CC(=O)[O-])CC(=O)N1CCC(O)(C[NH+]2CCOCC2)CC1	REAL300004731220	0	54	0.0	-75.00	371.81	5.72	-69.28
O=C([O-])CCCC(=O)N1CCC(O)(C[NH+]2CCOCC2)CC1	REAL300004731221	0	48	0.0	-80.70	349.42	4.86	-75.84
CC(CC(=O)[O-])CC(=O)N1CCC(O)(C[NH+]2CCOCC2)CC1	REAL300004731222	0	51	0.0	-78.93	362.02	5.33	-73.60
O=C([O-])C1=C2N=CC=C(C(=O)N3CCC(O)(C[NH+]4CCOCC4)CC3)N2N=C1	REAL300004731223	0	51	0.0	-85.26	391.47	4.93	-80.33
O=C([O-])C1=CC(C(=O)N2CCC(O)(C[NH+]3CCOCC3)CC2)=NO1	REAL300004731224	0	45	0.0	-66.30	340.39	4.08	-62.22
O=C([O-])C1(C(=O)N2CCC(O)(C[NH+]3CCOCC3)CC2)CCCC1	REAL300004731225	0	52	0.0	-64.45	356.22	5.22	-59.23
CC1=C(C(=O)N2CCC(O)(C[NH+]3CCOCC3)CC2)C=C(C(=O)[O-])O1	REAL300004731226	0	49	0.0	-71.88	367.50	5.18	-66.70
CC1=C(C(=O)[O-])OC(C(=O)N2CCC(O)(C[NH+]3CCOCC3)CC2)=C1	REAL300004731227	0	49	0.0	-61.40	363.81	5.12	-56.28
O=C([O-])C1=CN(CC(=O)N2CCC(O)(C[NH+]3CCOCC3)CC2)N=C1	REAL300004731228	0	49	0.0	-87.48	369.35	4.37	-83.11
O=C([O-])C=CC1=CC=C(C(=O)N2CCC(O)(C[NH+]3CCOCC3)CC2)O1	REAL300004731229	0	50	0.0	-63.86	378.97	5.72	-58.14
O=C([O-])C1(C(=O)N2CCC(O)(C[NH+]3CCOCC3)CC2)CC2(CCC2)C1	REAL300004731230	0	56	0.0	-63.28	390.07	6.49	-56.79
O=C([O-])COC1=CC=C(C(=O)N2CCC(O)(C[NH+]3CCOCC3)CC2)C=C1	REAL300004731231	0	53	0.0	-75.29	391.95	6.16	-69.13
O=C([O-])CSCCC(=O)N1CCC(O)(C[NH+]2CCOCC2)CC1	REAL300004731232	0	49	0.0	-74.03	372.45	5.45	-68.58
O=C([O-])C1=CC=C(C(=O)N2CCC(O)(C[NH+]3CCOCC3)CC2)N=C1	REAL300004731233	0	48	0.0	-64.96	357.03	4.99	-59.97
O=C([O-])COCC(=O)N1CCC(O)(C[NH+]2CCOCC2)CC1	REAL300004731234	0	46	0.0	-83.25	341.55	4.13	-79.12
CN1N=C(C(=O)[O-])C=C1C(=O)N1CCC(O)(C[NH+]2CCOCC2)CC1	REAL300004731235	0	49	0.0	-73.13	361.67	3.60	-69.53
C[C@@H]1C[C@H](C(=O)N2CCC(O)(C[NH+]3CCOCC3)CC2)O[C@H]1C(=O)[O-]	REAL300004731236	0	53	0.0	-82.52	381.30	5.60	-76.92
CC(C)(CCC(=O)[O-])C(=O)N1CCC(O)(C[NH+]2CCOCC2)CC1	REAL300004731237	0	54	0.0	-84.70	372.35	5.22	-79.48
O=C([O-])CC1=CC=C(C(=O)N2CCC(O)(C[NH+]3CCOCC3)CC2)C=C1	REAL300004731238	0	52	0.0	-75.55	383.11	6.65	-68.90
O=C([O-])C=CC1=CC=C(C(=O)N2CCC(O)(C[NH+]3CCOCC3)CC2)C=C1	REAL300004731239	0	53	0.0	-79.87	392.96	7.15	-72.72
O=C([O-])C1=COC(C=CC(=O)N2CCC(O)(C[NH+]3CCOCC3)CC2)=C1	REAL300004731240	0	50	0.0	-77.82	380.59	5.69	-72.13
O=C([O-])CCC1=CC=CC=C1C(=O)N1CCC(O)(C[NH+]2CCOCC2)CC1	REAL300004731241	0	55	0.0	-74.88	401.83	7.36	-67.52
O=C([O-])C1=C(COCC(=O)N2CCC(O)(C[NH+]3CCOCC3)CC2)OC=N1	REAL300004731242	0	52	0.0	-89.93	395.39	2.02	-87.91
O=C([O-])C1=CC=C(C=CC(=O)N2CCC(O)(C[NH+]3CCOCC3)CC2)O1	REAL300004731243	0	50	0.0	-71.85	382.14	6.03	-65.82
O=C([O-])[C@@H]1CC[C@H](C(=O)N2CCC(O)(C[NH+]3CCOCC3)CC2)C1	REAL300004731244	0	52	0.0	-82.45	368.51	5.72	-76.73
CC1=CC=C(C(=O)N2CCC(O)(C[NH+]3CCOCC3)CC2)C=C1C(=O)[O-]	REAL300004731245	0	52	0.0	-63.05	376.85	6.38	-56.67
O=C([O-])C1=CN=CC(C(=O)N2CCC(O)(C[NH+]3CCOCC3)CC2)=C1	REAL300004731246	0	48	0.0	-63.31	357.57	4.13	-59.18
CC1=NC=C(C(=O)[O-])C=C1C(=O)N1CCC(O)(C[NH+]2CCOCC2)CC1	REAL300004731247	0	51	0.0	-66.19	376.71	4.78	-61.41
O=C([O-])C1=NN(CC(=O)N2CCC(O)(C[NH+]3CCOCC3)CC2)C=C1	REAL300004731248	0	49	0.0	-101.64	368.73	4.39	-97.25
O=C([O-])C1=NN(CCCC(=O)N2CCC(O)(C[NH+]3CCOCC3)CC2)C=C1	REAL300004731249	0	55	0.0	-98.39	412.30	5.80	-92.59
O=C([O-])[C@@H]1CC[C@@H]1C(=O)N1CCC(O)(C[NH+]2CCOCC2)CC1	REAL300004731250	0	49	0.0	-55.77	345.66	4.89	-50.88
O=C([O-])CC[C@@H]1CC[C@H](C(=O)N2CCC(O)(C[NH+]3CCOCC3)CC2)O1	REAL300004731251	0	56	0.0	-89.19	402.51	6.03	-83.16
O=C([O-])[C@@H]1CO[C@H](CCC(=O)N2CCC(O)(C[NH+]3CCOCC3)CC2)C1	REAL300004731252	0	56	0.0	-78.44	404.89	5.08	-73.36
O=C([O-])[C@@H]1CC[C@@H]1C(=O)N1CCC(O)(C[NH+]2CCOCC2)CC1	REAL300004731253	0	49	0.0	-55.77	345.66	4.89	-50.88
O=C([O-])[C@@H]1C[C@@H]1C(=O)N1CCC(O)(C[NH+]2CCOCC2)CC1	REAL300004731254	0	46	0.0	-86.58	335.75	4.75	-81.83
CC1=C(C(=O)N2CCC(O)(C[NH+]3CCOCC3)CC2)OC(C(=O)[O-])=C1	REAL300004731255	0	49	0.0	-61.43	363.65	5.22	-56.21
O=C([O-])[C@H]1C2C=CC(CC2)[C@H]1C(=O)N1CCC(O)(C[NH+]2CCOCC2)CC1	REAL300004731256	0	57	0.0	-71.59	385.25	7.50	-64.09
CCC(C(=O)[O-])C(=O)N1CCC(O)(C[NH+]2CCOCC2)CC1	REAL300004731257	0	48	0.0	-62.39	342.00	4.55	-57.84
CC(C)C(C(=O)[O-])C(=O)N1CCC(O)(C[NH+]2CCOCC2)CC1	REAL300004731258	0	51	0.0	-62.10	359.22	5.06	-57.04
O=C([O-])[C@@H]1CCCC[C@@H]1C(=O)N1CCC(O)(C[NH+]2CCOCC2)CC1	REAL300004731259	0	55	0.0	-79.82	375.74	6.73	-73.09
O=C([O-])C1CCC[N@@H+](CC(=O)N2CCC(O)(CN3CCOCC3)CC2)C1	REAL300004731260	1	57	0.0	-50.03	404.81	4.69	-45.34
O=C([O-])C1CCC[N@H+](CC(=O)N2CCC(O)(CN3CCOCC3)CC2)C1	REAL300004731260	1	57	0.0	-49.01	398.64	4.84	-44.17
O=C([O-])[C@@H]1C[C@H]1C(=O)N1CCC(O)(C[NH+]2CCOCC2)CC1	REAL300004731261	0	46	0.0	-71.77	338.23	4.75	-67.02
O=C([O-])C1(C(=O)N2CCC(O)(C[NH+]3CCOCC3)CC2)CC1C1=CC=CC=C1	REAL300004731262	0	56	0.0	-77.35	409.08	7.74	-69.61
O=C([O-])C1CC12CC(C(=O)N1CCC(O)(C[NH+]3CCOCC3)CC1)C2	REAL300004731263	0	53	0.0	-87.66	385.38	6.60	-81.06
O=C([C@H]1C[C@@H](C(=O)[O-])C1)N1CCC(O)(C[NH+]2CCOCC2)CC1	REAL300004731264	0	49	0.0	-78.97	353.43	5.18	-73.79
CC(C)[C@@]1(C(=O)[O-])C[C@@H]1C(=O)N1CCC(O)(C[NH+]2CCOCC2)CC1	REAL300004731265	0	55	0.0	-88.87	391.76	7.38	-81.49
CC1=CC=C(C(=O)[O-])C=C1C(=O)N1CCC(O)(C[NH+]2CCOCC2)CC1	REAL300004731266	0	52	0.0	-68.05	381.30	6.50	-61.55
CC1(C(=O)[O-])CC(C(=O)N2CCC(O)(C[NH+]3CCOCC3)CC2)C1	REAL300004731267	0	52	0.0	-69.60	370.76	5.63	-63.97
O=C([O-])C1=C(C(=O)N2CCC(O)(C[NH+]3CCOCC3)CC2)C=CS1	REAL300004731268	0	46	0.0	-78.34	350.79	5.86	-72.48
O=C([O-])C1=NNC(C(=O)N2CCC(O)(C[NH+]3CCOCC3)CC2)=C1	REAL300004731269	1	46	0.0	-80.20	342.98	2.72	-77.48
CC1=C(C(=O)[O-])C=NC=C1C(=O)N1CCC(O)(C[NH+]2CCOCC2)CC1	REAL300004731270	0	51	0.0	-71.17	371.61	4.53	-66.64
CCCC(C(=O)[O-])C(=O)N1CCC(O)(C[NH+]2CCOCC2)CC1	REAL300004731271	0	51	0.0	-62.55	363.35	5.32	-57.23
CC1=CC(C(=O)[O-])=CC=C1C(=O)N1CCC(O)(C[NH+]2CCOCC2)CC1	REAL300004731272	0	52	0.0	-74.13	380.86	6.58	-67.55
O=C([O-])C1=CC=C(C(=O)N2CCC(O)(C[NH+]3CCOCC3)CC2)C(Cl)=C1	REAL300004731273	0	49	0.0	-72.07	377.80	6.40	-65.67
O=C([O-])C1CC2(C1)CC(C(=O)N1CCC(O)(C[NH+]3CCOCC3)CC1)C2	REAL300004731274	0	56	0.0	-78.42	403.12	7.08	-71.34
COC1=CC(C(=O)[O-])=NC(C(=O)N2CCC(O)(C[NH+]3CCOCC3)CC2)=C1	REAL300004731275	0	52	0.0	-61.32	387.60	4.28	-57.04
CN1C(C(=O)[O-])=CC=C1C(=O)N1CCC(O)(C[NH+]2CCOCC2)CC1	REAL300004731276	0	50	0.0	-77.73	362.78	5.13	-72.60
O=C([O-])C1(C(=O)N2CCC(O)(C[NH+]3CCOCC3)CC2)CC=CC1	REAL300004731277	0	50	0.0	-64.13	349.14	5.15	-58.98
O=C([O-])CCC1=CC=C(C(=O)N2CCC(O)(C[NH+]3CCOCC3)CC2)C=C1	REAL300004731278	0	55	0.0	-75.74	404.50	7.46	-68.28
O=C([O-])CC1(CC(=O)N2CCC(O)(C[NH+]3CCOCC3)CC2)CC1	REAL300004731280	0	52	0.0	-69.84	372.47	5.96	-63.88
O=C([O-])C1C(F)(F)C12CC(C(=O)N1CCC(O)(C[NH+]3CCOCC3)CC1)C2	REAL300004731281	0	53	0.0	-68.29	395.62	6.68	-61.61
O=C([O-])C1=NC(C(=O)N2CCC(O)(C[NH+]3CCOCC3)CC2)=CS1	REAL300004731282	0	45	0.0	-59.42	349.04	3.88	-55.54
COC(C(=O)[O-])C(=O)N1CCC(O)(C[NH+]2CCOCC2)CC1	REAL300004731283	0	46	0.0	-69.71	335.31	3.61	-66.10
C[C@]1(C(=O)N2CCC(O)(C[NH+]3CCOCC3)CC2)C[C@H]1C(=O)[O-]	REAL300004731284	0	49	0.0	-54.38	347.95	4.74	-49.64
CC1=C(C(=O)N2CCC(O)(C[NH+]3CCOCC3)CC2)C=C(C(=O)[O-])S1	REAL300004731285	0	49	0.0	-64.37	369.07	5.70	-58.67
CC1=C(C(=O)[O-])C=CC(F)=C1C(=O)N1CCC(O)(C[NH+]2CCOCC2)CC1	REAL300004731286	0	52	0.0	-71.00	390.92	6.64	-64.36
O=C([O-])C1=NC=CC=C1CCC(=O)N1CCC(O)(C[NH+]2CCOCC2)CC1	REAL300004731287	0	54	0.0	-80.43	395.53	5.74	-74.69
O=C([O-])C12CC(C(=O)N3CCC(O)(C[NH+]4CCOCC4)CC3)(C1)OC2	REAL300004731288	0	51	0.0	-70.86	370.78	4.03	-66.83
CC(C(=O)[O-])C(=O)N1CCC(O)(C[NH+]2CCOCC2)CC1	REAL300004731289	0	45	0.0	-67.61	325.47	3.81	-63.80
O=C([O-])C1=CC=C(/C=C/C(=O)N2CCC(O)(C[NH+]3CCOCC3)CC2)C=C1	REAL300004731290	0	53	0.0	-79.64	396.06	7.43	-72.21
CC1CC1(C(=O)[O-])C(=O)N1CCC(O)(C[NH+]2CCOCC2)CC1	REAL300004731291	0	49	0.0	-57.76	350.80	4.79	-52.97
O=C([O-])C1(C(=O)N2CCC(O)(C[NH+]3CCOCC3)CC2)CC2(CCC2)C1	REAL300004731292	0	56	0.0	-63.28	390.07	6.49	-56.79
CN1N=CC(C(=O)[O-])=C1C(=O)N1CCC(O)(C[NH+]2CCOCC2)CC1	REAL300004731293	0	49	0.0	-68.69	369.54	3.59	-65.10
O=C([O-])C1=CSC2=C1NC(C(=O)N1CCC(O)(C[NH+]3CCOCC3)CC1)=C2	REAL300004731294	0	50	0.0	-68.50	384.31	5.47	-63.03
O=C([O-])C1=CC2=C(C=C(C(=O)N3CCC(O)(C[NH+]4CCOCC4)CC3)N2)S1	REAL300004731295	0	50	0.0	-76.61	384.51	5.60	-71.01
O=C([O-])C1=COC2=C1NC(C(=O)N1CCC(O)(C[NH+]3CCOCC3)CC1)=C2	REAL300004731296	0	50	0.0	-66.48	375.66	4.61	-61.87
CC1=C(C(=O)[O-])C=CC=C1C(=O)N1CCC(O)(C[NH+]2CCOCC2)CC1	REAL300004731297	0	52	0.0	-77.86	376.39	6.40	-71.46
O=C([O-])C1=CC=C(C=CC(=O)N2CCC(O)(C[NH+]3CCOCC3)CC2)C=N1	REAL300004731298	0	52	0.0	-80.71	391.83	5.65	-75.06
C=C1CCC1(C(=O)[O-])C(=O)N1CCC(O)(C[NH+]2CCOCC2)CC1	REAL300004731299	0	50	0.0	-62.92	350.64	5.01	-57.91
O=C([O-])C1=CSC(C(=O)N2CCC(O)(C[NH+]3CCOCC3)CC2)=C1	REAL300004731300	0	46	0.0	-85.06	352.09	4.81	-80.25
O=C([O-])[C@H]1[C@@H]2CC[C@@H](O2)[C@H]1C(=O)N1CCC(O)(C[NH+]2CCOCC2)CC1	REAL300004731301	0	54	0.0	-67.12	377.97	4.36	-62.76
O=C([O-])C1=CC=CC2=C(C(=O)N3CCC(O)(C[NH+]4CCOCC4)CC3)C=CC=C12	REAL300004731302	0	55	0.0	-77.96	402.27	7.99	-69.97
CC(C)[C@]1(C(=O)N2CCC(O)(C[NH+]3CCOCC3)CC2)C[C@H]1C(=O)[O-]	REAL300004731303	0	55	0.0	-59.65	385.46	5.84	-53.81
CC1=CC(C(=O)[O-])=CC=C1CC(=O)N1CCC(O)(C[NH+]2CCOCC2)CC1	REAL300004731304	0	55	0.0	-91.50	403.99	7.40	-84.10
O=C([O-])C1=CSC(CC(=O)N2CCC(O)(C[NH+]3CCOCC3)CC2)=C1	REAL300004731305	0	49	0.0	-85.22	378.85	6.08	-79.14
O=C([O-])C1=CC=C(CC(=O)N2CCC(O)(C[NH+]3CCOCC3)CC2)C=C1F	REAL300004731306	0	52	0.0	-93.40	391.84	6.96	-86.44
CC1(C)[C@H](C(=O)[O-])[C@@H]1C(=O)N1CCC(O)(C[NH+]2CCOCC2)CC1	REAL300004731307	0	52	0.0	-64.32	368.78	6.20	-58.12
O=C([O-])C12CCC(C(=O)N3CCC(O)(C[NH+]4CCOCC4)CC3)(CC1)CC2	REAL300004731308	0	59	0.0	-78.19	397.70	6.57	-71.62
O=C([O-])C1CCC[N@H+](CC(=O)N2CCCC2C2=NC=CN2)C1	REAL300004731338	0	44	0.0	-50.13	338.80	7.03	-43.10
O=C([O-])C1CCC[N@@H+](CC(=O)N2CCCC2C2=NC=CN2)C1	REAL300004731338	1	44	0.0	-47.83	332.53	7.02	-40.81
COCCN1C=CC2=CC=C(NC(=O)C[N@@H+]3CCCC(C(=O)[O-])C3)C=C21	REAL300004731444	0	51	0.0	-49.34	393.29	8.57	-40.77
COCCN1C=CC2=CC=C(NC(=O)C[N@H+]3CCCC(C(=O)[O-])C3)C=C21	REAL300004731444	1	51	0.0	-52.97	394.11	9.02	-43.95
O=C([O-])C1CCC[N@H+](CC(=O)N2CCCC(CC3CCOC3)C2)C1	REAL300004731572	0	54	0.0	-45.03	381.25	8.36	-36.67
O=C([O-])C1CCC[N@@H+](CC(=O)N2CCCC(CC3CCOC3)C2)C1	REAL300004731572	1	54	0.0	-47.97	387.94	8.78	-39.19
O=C([O-])C1CCC[N@H+](CC(=O)N2CC=C(C3=CC=CC4=CC=CC=C43)C2)C1	REAL300004731728	0	51	0.0	-51.03	398.57	12.49	-38.54
O=C([O-])C1CCC[N@@H+](CC(=O)N2CC=C(C3=CC=CC4=CC=CC=C43)C2)C1	REAL300004731728	1	51	0.0	-50.25	398.67	12.48	-37.77
CC1=CC=C(C2=CCN(C(=O)C[N@@H+]3CCCC(C(=O)[O-])C3)CC2)C=N1	REAL300004731858	0	50	0.0	-50.89	384.66	9.92	-40.97
CC1=CC=C(C2=CCN(C(=O)C[N@H+]3CCCC(C(=O)[O-])C3)CC2)C=N1	REAL300004731858	1	50	0.0	-52.05	384.50	9.94	-42.11
CC1=NNC(C2CCN(C(=O)C[N@@H+]3CCCC(C(=O)[O-])C3)CC2)=C1	REAL300004731986	0	50	0.0	-51.98	375.49	8.02	-43.96
CC1=NNC(C2CCN(C(=O)C[N@H+]3CCCC(C(=O)[O-])C3)CC2)=C1	REAL300004731986	1	50	0.0	-49.03	368.09	7.58	-41.45
CC1=CC(C2CCN(C(=O)C[N@@H+]3CCCC(C(=O)[O-])C3)CC2)=NN1	REAL300004731986	1	50	0.0	-51.23	375.14	7.93	-43.30
CC1=CC(C2CCN(C(=O)C[N@H+]3CCCC(C(=O)[O-])C3)CC2)=NN1	REAL300004731986	1	50	0.0	-47.75	367.62	7.48	-40.27
CC1C2=CC(Cl)=C(Cl)C=C2CCN1C(=O)C[N@@H+]1CCCC(C(=O)[O-])C1	REAL300004732098	0	47	0.0	-51.68	383.96	11.32	-40.36
CC1C2=CC(Cl)=C(Cl)C=C2CCN1C(=O)C[N@H+]1CCCC(C(=O)[O-])C1	REAL300004732098	1	47	0.0	-47.62	376.51	10.88	-36.74
CC(CCO)C1(CNC(=O)C[N@@H+]2CCCC(C(=O)[O-])C2)CCC1	REAL300004732200	0	53	0.0	-44.83	375.74	6.32	-38.51
CC(CCO)C1(CNC(=O)C[N@H+]2CCCC(C(=O)[O-])C2)CCC1	REAL300004732200	1	53	0.0	-49.44	381.61	5.66	-43.78
O=C([O-])C1CCC[N@H+](CC(=O)NCC2=CN=C(N3CCOCC3)C(F)=C2)C1	REAL300004732347	0	52	0.0	-53.20	402.60	5.69	-47.51
O=C([O-])C1CCC[N@@H+](CC(=O)NCC2=CN=C(N3CCOCC3)C(F)=C2)C1	REAL300004732347	1	52	0.0	-50.41	396.42	5.66	-44.75
CC(C)C(O)C1(CNC(=O)C[N@@H+]2CCCC(C(=O)[O-])C2)CC1	REAL300004732435	0	50	0.0	-47.45	356.30	5.80	-41.65
CC(C)C(O)C1(CNC(=O)C[N@H+]2CCCC(C(=O)[O-])C2)CC1	REAL300004732435	1	50	0.0	-46.00	361.63	5.08	-40.92
CC1=CC(N2CCC(NC(=O)C[N@@H+]3CCCC(C(=O)[O-])C3)CC2)=NN1	REAL300004732544	0	52	0.0	-52.59	387.85	6.02	-46.57
CC1=CC(N2CCC(NC(=O)C[N@H+]3CCCC(C(=O)[O-])C3)CC2)=NN1	REAL300004732544	1	52	0.0	-53.21	394.59	6.06	-47.15
CCC1=CC(=O)C2=CC(NC(=O)C[N@@H+]3CCCC(C(=O)[O-])C3)=CC=C2N1	REAL300004732677	1	49	0.0	-63.88	383.68	8.45	-55.43
CCC1=CC(=O)C2=CC(NC(=O)C[N@H+]3CCCC(C(=O)[O-])C3)=CC=C2N1	REAL300004732677	1	49	0.0	-71.02	378.51	8.46	-62.56
CN1C(CNC(=O)C[N@@H+]2CCCC(C(=O)[O-])C2)=NN=C1C1CC1	REAL300004732797	0	46	0.0	-55.83	356.73	7.73	-48.10
CN1C(CNC(=O)C[N@H+]2CCCC(C(=O)[O-])C2)=NN=C1C1CC1	REAL300004732797	1	46	0.0	-55.90	364.87	7.80	-48.10
O=C([O-])CC(NC(=O)C1CC[NH+](CC2=CC=CC=C2)CC1)C1=CC=NC=C1	REAL300004733923	0	52	0.0	-64.35	410.53	10.56	-53.79
O=C([O-])CC(NC(=O)C1CC[NH+](C2CC2)CC1)C1=CC=NC=C1	REAL300004735264	0	46	0.0	-63.25	358.32	8.19	-55.06
CC1=[NH+]C=C2CCC(C(=O)NC(CC(=O)[O-])C3=CC=NC=C3)CN21	REAL300004735292	1	44	0.0	-55.19	356.51	8.06	-47.13
CC1=NC(C[NH+]2CCC(C(=O)NC(CC(=O)[O-])C3=CC=NC=C3)CC2)=CS1	REAL300004735359	1	51	0.0	-66.51	417.41	8.32	-58.19
CC(C(=O)NC(CC(=O)[O-])C1=CC=NC=C1)N1CC[NH+](C)CC1	REAL300004735360	1	47	0.0	-70.29	353.06	4.36	-65.93
C[NH+](C)CCOC1=CC=C(CCC(=O)NC(CC(=O)[O-])C2=CC=NC=C2)C=C1	REAL300004735433	0	55	0.0	-72.83	443.34	9.97	-62.86
O=C([O-])CC(NC(=O)C1=CN2C=[NH+]C=C2C=C1)C1=CC=NC=C1	REAL300004735491	0	37	0.0	-71.95	312.59	8.09	-63.86
C[NH+](C)CC1(C(=O)NC(CC(=O)[O-])C2=CC=NC=C2)CCCCC1	REAL300004735517	0	51	0.0	-71.87	360.53	10.08	-61.79
C[N@H+](CCC(=O)NC(CC(=O)[O-])C1=CC=NC=C1)C1CCCCC1	REAL300004735521	0	51	0.0	-72.02	380.77	8.16	-63.86
C[N@@H+](CCC(=O)NC(CC(=O)[O-])C1=CC=NC=C1)C1CCCCC1	REAL300004735521	1	51	0.0	-59.38	387.68	8.82	-50.56
O=C([O-])CC(NC(=O)C1=CC=C(NC2=CC=[NH+]C=C2)C=C1)C1=CC=NC=C1	REAL300004735583	0	45	0.0	-71.96	377.32	7.98	-63.98
O=C([O-])CC(NC(=O)C1CCC([NH+]2CCOCC2)CC1)C1=CC=NC=C1	REAL300004735599	0	53	0.0	-63.06	394.08	7.46	-55.60
CC1=[NH+]C=CN1CCCC(=O)NC(CC(=O)[O-])C1=CC=NC=C1	REAL300004735626	1	43	0.0	-60.60	360.24	8.12	-52.48
O=C([O-])CC(NC(=O)CCCC[NH+]1CCOCC1)C1=CC=NC=C1	REAL300004735627	1	49	0.0	-76.33	380.66	6.17	-70.16
CC[N@H+](CC1=CC=C(C(=O)NC(CC(=O)[O-])C2=CC=NC=C2)C=C1)C(C)C	REAL300004735628	0	54	0.0	-71.91	415.49	10.41	-61.50
CC[N@@H+](CC1=CC=C(C(=O)NC(CC(=O)[O-])C2=CC=NC=C2)C=C1)C(C)C	REAL300004735628	1	54	0.0	-72.09	408.38	10.34	-61.75
O=C([O-])CC(NC(=O)C1CC[N@H+](CC2=CC=CC=C2)C1)C1=CC=NC=C1	REAL300004735647	0	49	0.0	-71.34	385.51	8.92	-62.42
O=C([O-])CC(NC(=O)C1CC[N@@H+](CC2=CC=CC=C2)C1)C1=CC=NC=C1	REAL300004735647	1	49	0.0	-72.69	385.91	8.95	-63.74
O=C([O-])CC(NC(=O)C1CC[NH+](C2CCSC2)CC1)C1=CC=NC=C1	REAL300004735648	0	50	0.0	-69.06	388.19	8.91	-60.15
O=C([O-])CC(NC(=O)CC1([NH+]2CCOCC2)CCCC1)C1=CC=NC=C1	REAL300004735676	0	53	0.0	-59.36	385.66	7.20	-52.16
CCC(C(=O)NC(CC(=O)[O-])C1=CC=NC=C1)[NH+](CC)CC	REAL300004735680	0	47	0.0	-50.01	355.13	7.68	-42.33
CC(C(=O)NC(CC(=O)[O-])C1=CC=NC=C1)[N@H+](C)CC1=CC=CC=C1	REAL300004735682	0	48	0.0	-54.27	383.92	9.37	-44.90
CC(C(=O)NC(CC(=O)[O-])C1=CC=NC=C1)[N@@H+](C)CC1=CC=CC=C1	REAL300004735682	1	48	0.0	-56.78	383.84	9.32	-47.46
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CC1([NH+]2CCC2)CCC(NC(=O)COCC2=C(C(=O)[O-])N=CO2)CC1	REAL300004742435	0	50	0.0	-83.36	375.84	4.52	-78.84
CC1([NH+]2CCC2)CCC(NC(=O)C=CC2=CC=C(C(=O)[O-])O2)CC1	REAL300004742436	0	48	0.0	-67.93	363.52	8.64	-59.29
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CC1=CC=C(C(=O)NC2CCC(C)([NH+]3CCC3)CC2)C=C1C(=O)[O-]	REAL300004742438	0	50	0.0	-82.18	363.67	8.95	-73.23
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CC1([NH+]2CCC2)CCC(NC(=O)CN2C=CC(C(=O)[O-])=N2)CC1	REAL300004742441	0	47	0.0	-98.35	349.13	6.95	-91.40
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CC1([NH+]2CCC2)CCC(NC(=O)[C@H]2CC[C@@H](CCC(=O)[O-])O2)CC1	REAL300004742443	0	54	0.0	-84.57	386.64	8.72	-75.85
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CC1([NH+]2CCC2)CCC(NC(=O)CN2CCCC(C(=O)[O-])C2)CC1	REAL300004742448	1	55	0.0	-71.40	386.67	6.42	-64.98
CC1([NH+]2CCC2)CCC(NC(=O)C2(C(=O)[O-])CC2C2=CC=CC=C2)CC1	REAL300004742449	0	54	0.0	-58.09	387.41	10.21	-47.88
CC1([NH+]2CCC2)CCC(NC(=O)C2=C(CC(=O)[O-])C3=CC=CC=C3N2)CC1	REAL300004742450	0	54	0.0	-86.66	395.06	9.54	-77.12
CC1([NH+]2CCC2)CCC(NC(=O)CN2C=C(C(=O)[O-])C3=CC=CC=C32)CC1	REAL300004742451	0	54	0.0	-90.89	405.51	10.51	-80.38
CC1([NH+]2CCC2)CCC(NC(=O)C2CC3(CC3C(=O)[O-])C2)CC1	REAL300004742452	0	51	0.0	-73.44	366.84	9.20	-64.24
CC(C)[C@@]1(C(=O)[O-])C[C@@H]1C(=O)NC1CCC(C)([NH+]2CCC2)CC1	REAL300004742453	0	53	0.0	-81.77	376.36	9.57	-72.20
CC1=CC=C(C(=O)[O-])C=C1C(=O)NC1CCC(C)([NH+]2CCC2)CC1	REAL300004742454	0	50	0.0	-65.84	363.35	9.11	-56.73
CC1(C(=O)[O-])CC(C(=O)NC2CCC(C)([NH+]3CCC3)CC2)C1	REAL300004742455	0	50	0.0	-63.94	352.08	8.25	-55.69
CC1([NH+]2CCC2)CCC(NC(=O)C2=C(C(=O)[O-])SC=C2)CC1	REAL300004742456	0	44	0.0	-79.96	336.39	8.29	-71.67
CC1([NH+]2CCC2)CCC(NC(=O)C2=CC(C(=O)[O-])=NN2)CC1	REAL300004742457	0	44	0.0	-77.82	331.20	4.85	-72.97
CC1=C(C(=O)[O-])C=NC=C1C(=O)NC1CCC(C)([NH+]2CCC2)CC1	REAL300004742458	0	49	0.0	-74.72	348.75	7.55	-67.17
CC1=CC(C(=O)[O-])=CC=C1C(=O)NC1CCC(C)([NH+]2CCC2)CC1	REAL300004742459	0	50	0.0	-73.86	363.33	9.12	-64.74
CC1([NH+]2CCC2)CCC(NC(=O)C2=CC=C(C(=O)[O-])C=C2Cl)CC1	REAL300004742460	0	47	0.0	-72.49	355.39	9.35	-63.14
CC1([NH+]2CCC2)CCC(NC(=O)C2CC3(CC(C(=O)[O-])C3)C2)CC1	REAL300004742461	0	54	0.0	-77.07	383.84	9.70	-67.37
COC1=CC(C(=O)[O-])=NC(C(=O)NC2CCC(C)([NH+]3CCC3)CC2)=C1	REAL300004742462	0	50	0.0	-54.87	370.92	6.39	-48.48
CN1C(C(=O)[O-])=CC=C1C(=O)NC1CCC(C)([NH+]2CCC2)CC1	REAL300004742463	0	48	0.0	-74.05	350.15	7.63	-66.42
CC1([NH+]2CCC2)CCC(NC(=O)C2(C(=O)[O-])CC=CC2)CC1	REAL300004742464	0	48	0.0	-63.52	343.96	7.92	-55.60
CC1([NH+]2CCC2)CCC(NC(=O)C2=CC=C(CCC(=O)[O-])C=C2)CC1	REAL300004742465	0	53	0.0	-73.19	386.64	10.38	-62.81
CC1=NNC(C(=O)NC2CCC(C)([NH+]3CCC3)CC2)=C1C(=O)[O-]	REAL300004742466	0	47	0.0	-77.03	343.05	6.20	-70.83
CC1([NH+]2CCC2)CCC(NC(=O)CC2(CC(=O)[O-])CC2)CC1	REAL300004742467	0	50	0.0	-65.31	354.30	8.61	-56.70
CC1([NH+]2CCC2)CCC(NC(=O)C2CC3(C2)C(C(=O)[O-])C3(F)F)CC1	REAL300004742468	0	51	0.0	-72.27	376.99	9.33	-62.94
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CC1([NH+]2CCC2)CCC(NC(=O)C2=CC3=C(SC(C(=O)[O-])=C3)S2)CC1	REAL300004742471	0	47	0.0	-74.14	377.15	9.02	-65.12
COC1=CC(C(=O)[O-])=C(Cl)C(C(=O)NC2CCC(C)([NH+]3CCC3)CC2)=C1	REAL300004742472	0	51	0.0	-78.45	380.77	8.48	-69.97
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CC1([NH+]2CCC2)CCC(NC(=O)C2=CC3=C(C(=O)[O-])C=CC=C3S2)CC1	REAL300004742474	0	50	0.0	-82.38	382.51	9.71	-72.67
CC1([NH+]2CCC2)CCC(NC(=O)CCC2=CC=CN=C2C(=O)[O-])CC1	REAL300004742475	0	52	0.0	-79.21	376.70	8.26	-70.95
CC1([NH+]2CCC2)CCC(NC(=O)C23CC(C(=O)[O-])(C2)CO3)CC1	REAL300004742476	0	49	0.0	-67.91	357.30	5.95	-61.96
CC1([NH+]2CCC2)CCC(NC(=O)/C=C/C2=CC=C(C(=O)[O-])C=C2)CC1	REAL300004742477	0	51	0.0	-77.91	377.43	10.03	-67.88
CC1([NH+]2CCC2)CCC(NC(=O)C2(C(=O)[O-])CC3(CCC3)C2)CC1	REAL300004742478	0	54	0.0	-60.29	378.63	9.08	-51.21
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CC1([NH+]2CCC2)CCC(NC(=O)C2=CC3=C(N2)C(C(=O)[O-])=CS3)CC1	REAL300004742480	0	48	0.0	-67.12	372.51	7.45	-59.67
CC1([NH+]2CCC2)CCC(NC(=O)C2=CC3=C(C=C(C(=O)[O-])S3)N2)CC1	REAL300004742481	0	48	0.0	-73.92	368.27	7.99	-65.93
CC1([NH+]2CCC2)CCC(NC(=O)C2=CC3=C(N2)C(C(=O)[O-])=CO3)CC1	REAL300004742482	0	48	0.0	-68.10	363.86	6.58	-61.52
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CC1([NH+]2CCC2)CCC(NC(=O)C=CC2=CC=C(C(=O)[O-])N=C2)CC1	REAL300004742484	0	50	0.0	-78.53	373.36	8.21	-70.32
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CC1([NH+]2CCC2)CCC(NC(=O)C2=CC(C(=O)[O-])=CS2)CC1	REAL300004742486	0	44	0.0	-78.04	340.71	7.41	-70.63
CC1([NH+]2CCC2)CCC(NC(=O)[C@@H]2[C@H]3CC[C@H](O3)[C@@H]2C(=O)[O-])CC1	REAL300004742487	0	52	0.0	-77.82	362.98	7.32	-70.50
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CC1=CC(NC(=O)CCCC[NH+]2CCOCC2)=CC(C(=O)[O-])=C1	REAL300004746303	1	47	0.0	-87.25	368.78	7.76	-79.49
CC[N@H+](CC1=CC=C(C(=O)NC2=CC(C)=CC(C(=O)[O-])=C2)C=C1)C(C)C	REAL300004746305	0	52	0.0	-90.61	394.14	11.12	-79.49
CC[N@@H+](CC1=CC=C(C(=O)NC2=CC(C)=CC(C(=O)[O-])=C2)C=C1)C(C)C	REAL300004746305	1	52	0.0	-95.18	389.06	11.02	-84.16
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CC[N@@H+](C)C(C(=O)NC1=CC=C2C=NN(CC(=O)[O-])C2=C1)C1=CC=CC=C1	REAL300004751387	1	49	0.0	-68.35	393.18	9.97	-58.38
CC[NH+](CC)C(C(=O)NC1=CC=C2C=NN(CC(=O)[O-])C2=C1)C1=CC=CC=C1	REAL300004751391	0	52	0.0	-80.00	398.44	10.06	-69.94
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CCN1CCC([NH+]2CCC(C(=O)NC3=CC=C(C(=O)[O-])C(F)=C3)CC2)CC1	REAL300004757108	0	55	0.0	-86.69	404.17	8.23	-78.46
CC1C[NH+](CC2=CC=C(C(=O)NC3=CC=C(C(=O)[O-])C(F)=C3)C=C2)CC(C)O1	REAL300004757115	1	51	0.0	-90.25	406.76	9.87	-80.38
O=C([O-])C1=CC=C(NC(=O)CC2C[N@H+](CC3=CC=CC=C3)CCO2)C=C1F	REAL300004757126	1	48	0.0	-94.73	381.31	9.92	-84.81
O=C([O-])C1=CC=C(NC(=O)CC2C[N@@H+](CC3=CC=CC=C3)CCO2)C=C1F	REAL300004757126	1	48	0.0	-92.83	381.37	9.92	-82.91
O=C([O-])C1=CC=C(NC(=O)C2CCCC[N@@H+]2CC2=CC=CC=C2)C=C1F	REAL300004757141	0	47	0.0	-80.22	362.75	10.48	-69.74
O=C([O-])C1=CC=C(NC(=O)C2CCCC[N@H+]2CC2=CC=CC=C2)C=C1F	REAL300004757141	1	47	0.0	-81.45	362.94	10.49	-70.96
CC1=C(C(=O)NC2=CC=C(C(=O)[O-])C(F)=C2)C=NN1C1=CC=[NH+]C=C1	REAL300004757143	1	38	0.0	-86.80	329.26	7.41	-79.39
O=C([O-])C1=CC=C(NC(=O)C2=CC=C(C[NH+]3CCCCC3)C=C2)C=C1F	REAL300004757151	0	47	0.0	-87.24	373.13	10.87	-76.37
O=C([O-])C1=CC=C(NC(=O)C2=NOC(C[NH+]3CCCC3)=C2)C=C1F	REAL300004757163	1	40	0.0	-84.33	337.15	7.62	-76.71
C[NH+](C)CCC1=CC=C(C(=O)NC2=CC=C(C(=O)[O-])C(F)=C2)C=C1	REAL300004757164	0	43	0.0	-88.30	354.37	9.83	-78.47
CC(C(=O)NC1=CC=C(C(=O)[O-])C(F)=C1)[NH+]1CCC(CC2=CC=CC=C2)CC1	REAL300004757190	0	53	0.0	-80.52	412.00	11.99	-68.53
C[N@H+](CCC1=CC=CC=C1)CC(=O)NC1=CC=C(C(=O)[O-])C(F)=C1	REAL300004757237	0	43	0.0	-87.36	352.89	9.94	-77.42
C[N@@H+](CCC1=CC=CC=C1)CC(=O)NC1=CC=C(C(=O)[O-])C(F)=C1	REAL300004757237	1	43	0.0	-87.39	352.89	9.95	-77.44
COCCOCC[N@H+](C)CCC(=O)NC1=CC=C(C(=O)[O-])C(F)=C1	REAL300004757238	0	47	0.0	-85.16	381.66	6.12	-79.04
COCCOCC[N@@H+](C)CCC(=O)NC1=CC=C(C(=O)[O-])C(F)=C1	REAL300004757238	1	47	0.0	-86.03	381.93	6.13	-79.90
C[N@@H+]1CCCC(O)(CC(=O)NC2=CC=C(C(=O)[O-])C(F)=C2)C1	REAL300004757242	0	41	0.0	-77.28	314.14	5.60	-71.68
C[N@H+]1CCCC(O)(CC(=O)NC2=CC=C(C(=O)[O-])C(F)=C2)C1	REAL300004757242	1	41	0.0	-77.19	323.83	5.79	-71.40
O=C([O-])C1=CC=C(NC(=O)CCC[NH+]2CCN(C3=CC=CC=C3)CC2)C=C1F	REAL300004757252	0	52	0.0	-87.95	407.71	9.66	-78.29
CCCCCC[N@H+](C)CC(=O)NC1=CC=C(C(=O)[O-])C(F)=C1	REAL300004757256	0	45	0.0	-85.00	357.48	9.28	-75.72
CCCCCC[N@@H+](C)CC(=O)NC1=CC=C(C(=O)[O-])C(F)=C1	REAL300004757256	1	45	0.0	-84.97	357.47	9.27	-75.70
C[N@H+](CC(=O)NC1=CC=C(C(=O)[O-])C(F)=C1)C1CCSC1	REAL300004757285	1	38	0.0	-87.93	313.22	7.75	-80.18
C[N@@H+](CC(=O)NC1=CC=C(C(=O)[O-])C(F)=C1)C1CCSC1	REAL300004757285	1	38	0.0	-88.17	313.03	7.76	-80.41
CC(C)[NH+]1CCN(CCC(=O)NC2=CC=C(C(=O)[O-])C(F)=C2)CC1	REAL300004757300	0	48	0.0	-82.02	369.10	6.69	-75.33
CC(C)N1CC[NH+](CCC(=O)NC2=CC=C(C(=O)[O-])C(F)=C2)CC1	REAL300004757300	1	48	0.0	-84.26	365.26	6.49	-77.77
CC(C)[NH+]1CCN(CCCC(=O)NC2=CC=C(C(=O)[O-])C(F)=C2)CC1	REAL300004757301	0	51	0.0	-77.73	390.26	7.50	-70.23
CC(C)N1CC[NH+](CCCC(=O)NC2=CC=C(C(=O)[O-])C(F)=C2)CC1	REAL300004757301	1	51	0.0	-84.55	386.92	7.28	-77.27
O=C([O-])C1=CC=C(NC(=O)C2CCCC3CCC[N@@H+]32)C=C1F	REAL300004757302	0	41	0.0	-79.33	310.01	8.07	-71.26
O=C([O-])C1=CC=C(NC(=O)C2CCCC3CCC[N@H+]32)C=C1F	REAL300004757302	1	41	0.0	-74.89	318.40	8.33	-66.56
C[NH+](C)CCN1C=C(C(=O)NC2=CC=C(C(=O)[O-])C(F)=C2)C=N1	REAL300004757304	0	40	0.0	-87.13	337.72	7.01	-80.12
CC1=CC=CC(N2CC[NH+](CCC(=O)NC3=CC=C(C(=O)[O-])C(F)=C3)CC2)=C1	REAL300004757311	0	52	0.0	-88.79	407.62	9.53	-79.26
O=C([O-])C1=CC=C(NC(=O)CC[NH+]2CCN(C3=CC=CC=C3)CC2)C=C1F	REAL300004757313	0	49	0.0	-88.78	386.21	8.86	-79.92
O=C([O-])C1=CC=C(NC(=O)C2CCC[N@H+](CC3=CC=CN=C3)C2)C=C1F	REAL300004757316	0	46	0.0	-86.51	363.37	9.12	-77.39
O=C([O-])C1=CC=C(NC(=O)C2CCC[N@@H+](CC3=CC=CN=C3)C2)C=C1F	REAL300004757316	1	46	0.0	-85.83	363.39	9.15	-76.68
CC(C(=O)NC1=CC=C(C(=O)[O-])C(F)=C1)[N@@H+]1CCC2=CC=CC=C2C1	REAL300004757321	1	44	0.0	-82.78	349.44	10.01	-72.77
CC(C(=O)NC1=CC=C(C(=O)[O-])C(F)=C1)[N@H+]1CCC2=CC=CC=C2C1	REAL300004757321	1	44	0.0	-83.34	351.13	9.96	-73.38
O=C([O-])C1=CC=C(NC(=O)CC2CC[N@H+](CC3=CC=CC=C3)C2)C=C1F	REAL300004757349	0	47	0.0	-88.62	378.89	10.72	-77.90
O=C([O-])C1=CC=C(NC(=O)CC2CC[N@@H+](CC3=CC=CC=C3)C2)C=C1F	REAL300004757349	1	47	0.0	-87.59	379.33	10.73	-76.86
C[NH+](C)CCN1C=CC(C(=O)NC2=CC=C(C(=O)[O-])C(F)=C2)=N1	REAL300004757364	0	40	0.0	-90.46	338.42	7.01	-83.45
C[NH+](C)CCN1N=CC=C1C(=O)NC1=CC=C(C(=O)[O-])C(F)=C1	REAL300004757365	0	40	0.0	-84.69	327.53	7.40	-77.29
CCC1=[NH+]C=CN1C(C)CC(=O)NC1=CC=C(C(=O)[O-])C(F)=C1	REAL300004757371	1	41	0.0	-75.95	339.70	8.73	-67.22
C[N@@H+]1CCCC1C1=CC(C(=O)NC2=CC=C(C(=O)[O-])C(F)=C2)=NN1	REAL300004757375	1	41	0.0	-87.23	339.25	6.58	-80.65
C[N@H+]1CCCC1C1=CC(C(=O)NC2=CC=C(C(=O)[O-])C(F)=C2)=NN1	REAL300004757375	1	41	0.0	-85.42	339.97	6.56	-78.86
O=C([O-])C1=CC=C(NC(=O)C2CCC[N@H+](CC3=CC=CC(F)=C3)C2)C=C1F	REAL300004757387	0	47	0.0	-86.64	381.59	10.74	-75.90
O=C([O-])C1=CC=C(NC(=O)C2CCC[N@@H+](CC3=CC=CC(F)=C3)C2)C=C1F	REAL300004757387	1	47	0.0	-81.77	374.87	10.98	-70.79
CC(C[NH+]1CCOCC1)C(=O)NC1=CC=C(C(=O)[O-])C(F)=C1	REAL300004757392	1	41	0.0	-83.53	324.93	6.23	-77.30
O=C([O-])C1=CC=C(NC(=O)CC[NH+]2CCN(C3=CC=CC=N3)CC2)C=C1F	REAL300004757393	0	48	0.0	-88.79	383.97	8.27	-80.52
CN1C=CN=C1C[NH+]1CCC(C(=O)NC2=CC=C(C(=O)[O-])C(F)=C2)CC1	REAL300004757446	1	47	0.0	-90.10	375.34	9.07	-81.03
O=C([O-])C1=CC=C(NC(=O)C2CC[N@@H+](C3CCCCC3)C2)C=C1F	REAL300004757447	0	47	0.0	-82.82	358.48	9.38	-73.44
O=C([O-])C1=CC=C(NC(=O)C2CC[N@H+](C3CCCCC3)C2)C=C1F	REAL300004757447	1	47	0.0	-80.87	359.04	9.43	-71.44
O=C([O-])C1=CC=C(NC(=O)C23CCC[NH+](CCC2)C3)C=C1F	REAL300004757466	0	41	0.0	-80.80	311.23	7.69	-73.11
O=C([O-])C1=CC=C(NC(=O)C2CCC3CCCC[N@@H+]32)C=C1F	REAL300004757470	0	41	0.0	-77.79	314.42	8.00	-69.79
O=C([O-])C1=CC=C(NC(=O)C2CCC3CCCC[N@H+]32)C=C1F	REAL300004757470	1	41	0.0	-77.00	321.54	8.44	-68.56
O=C([O-])C1=CC=C(NC(=O)C2C[N@H+](CC3=CC=CC=C3)CC23CCOC3)C=C1F	REAL300004757472	0	52	0.0	-86.05	405.61	9.98	-76.07
O=C([O-])C1=CC=C(NC(=O)C2C[N@@H+](CC3=CC=CC=C3)CC23CCOC3)C=C1F	REAL300004757472	1	52	0.0	-88.71	407.52	9.46	-79.25
CC(C)(C[NH+]1CCOCC1)C(=O)NC1=CC=C(C(=O)[O-])C(F)=C1	REAL300004757479	0	44	0.0	-79.44	333.53	6.60	-72.84
CC(C)[N@@H+]1CCC(C(=O)NC2=CC=C(C(=O)[O-])C(F)=C2)C(C2=CN(C)N=C2)C1	REAL300004757484	0	53	0.0	-88.15	403.98	9.19	-78.96
CC(C)[N@H+]1CCC(C(=O)NC2=CC=C(C(=O)[O-])C(F)=C2)C(C2=CN(C)N=C2)C1	REAL300004757484	1	53	0.0	-91.89	405.22	8.98	-82.91
CN1C=C(C2C[N@H+](C)CCC2C(=O)NC2=CC=C(C(=O)[O-])C(F)=C2)C=N1	REAL300004757485	0	47	0.0	-93.23	370.40	7.88	-85.35
CN1C=C(C2C[N@@H+](C)CCC2C(=O)NC2=CC=C(C(=O)[O-])C(F)=C2)C=N1	REAL300004757485	1	47	0.0	-92.28	367.87	8.09	-84.19
C[NH+]1CCN(CC2=CC=CC(C(=O)NC3=CC=C(C(=O)[O-])C(F)=C3)=C2)CC1	REAL300004757490	0	49	0.0	-78.33	390.18	8.43	-69.90
C[NH+]1CCN(CC2=CC=C(C(=O)NC3=CC=C(C(=O)[O-])C(F)=C3)C=C2)CC1	REAL300004757491	0	49	0.0	-85.11	390.52	8.43	-76.68
CN1CC[NH+](CC2=CC=C(C(=O)NC3=CC=C(C(=O)[O-])C(F)=C3)C=C2)CC1	REAL300004757491	1	49	0.0	-88.18	389.97	8.30	-79.88
CC[NH+](CC)CCOC1=CC=C(C(=O)NC2=CC=C(C(=O)[O-])C(F)=C2)C=C1	REAL300004757492	0	50	0.0	-83.53	392.98	9.85	-73.68
CC(C)[NH+]1CCC(C(=O)NC2=CC=C(C(=O)[O-])C(F)=C2)CC1	REAL300004757498	0	43	0.0	-84.79	332.18	8.36	-76.43
O=C([O-])C1=CC=C(NC(=O)C2=CC=C(C[NH+]3CCC(CO)CC3)C=C2)C=C1F	REAL300004757612	0	51	0.0	-90.08	404.81	8.16	-81.92
C[NH+](C)CC1=CC=CC(C(=O)NC2=CC=C(C(=O)[O-])C(F)=C2)=C1	REAL300004757616	0	40	0.0	-82.19	331.56	9.00	-73.19
O=C([O-])C1=CC=C(NC(=O)C2CCC[N@H+](CC3=CC=CC=C3)C2)C=C1F	REAL300004757617	0	47	0.0	-79.79	368.44	10.88	-68.91
O=C([O-])C1=CC=C(NC(=O)C2CCC[N@@H+](CC3=CC=CC=C3)C2)C=C1F	REAL300004757617	1	47	0.0	-80.61	368.86	10.89	-69.72
C#CC[NH+]1CCC(C(=O)NC2=CC=C(C(=O)[O-])C(F)=C2)CC1	REAL300004757683	0	39	0.0	-88.00	322.78	8.31	-79.69
CCC[N@@H+]1CCCCC1C(=O)NC1=CC=C(C(=O)[O-])C(F)=C1	REAL300004757685	0	43	0.0	-78.20	334.30	8.53	-69.67
CCC[N@H+]1CCCCC1C(=O)NC1=CC=C(C(=O)[O-])C(F)=C1	REAL300004757685	1	43	0.0	-79.08	325.37	8.30	-70.78
C[NH+](C)CC1=CC=CC=C1C(=O)NC1=CC=C(C(=O)[O-])C(F)=C1	REAL300004757687	0	40	0.0	-67.80	324.57	9.26	-58.54
CC[NH+]1CCN(CCC(=O)NC2=CC=C(C(=O)[O-])C(F)=C2)CC1	REAL300004757689	0	45	0.0	-83.44	351.86	6.14	-77.30
CCN1CC[NH+](CCC(=O)NC2=CC=C(C(=O)[O-])C(F)=C2)CC1	REAL300004757689	1	45	0.0	-84.26	352.02	6.18	-78.08
CC(C)C(C(=O)NC1=CC=C(C(=O)[O-])C(F)=C1)[NH+]1CCCCC1	REAL300004757691	0	46	0.0	-77.90	340.13	8.88	-69.02
C[NH+](C)C(C(=O)NC1=CC=C(C(=O)[O-])C(F)=C1)C1=CC=CC=C1	REAL300004757692	1	40	0.0	-78.34	328.48	9.00	-69.34
O=C([O-])C1=CC=C(NC(=O)C2(O)CC[N@H+](CC3=CC=CC=C3)C2)C=C1F	REAL300004757696	0	45	0.0	-80.98	367.53	6.97	-74.01
O=C([O-])C1=CC=C(NC(=O)C2(O)CC[N@@H+](CC3=CC=CC=C3)C2)C=C1F	REAL300004757696	1	45	0.0	-80.32	366.59	6.93	-73.39
CC(C)C1=[NH+]C=CN1CCC(=O)NC1=CC=C(C(=O)[O-])C(F)=C1	REAL300004757702	1	41	0.0	-76.90	339.16	8.67	-68.23
C[NH+](C)CC1=C(C(=O)NC2=CC=C(C(=O)[O-])C(F)=C2)OC2=CC=CC=C21	REAL300004757703	0	43	0.0	-72.09	353.00	9.34	-62.75
O=C([O-])C1=CC=C(NC(=O)C2CCC[N@@H+]2C2CCCC2)C=C1F	REAL300004757708	0	44	0.0	-83.25	330.17	8.62	-74.63
O=C([O-])C1=CC=C(NC(=O)C2CCC[N@H+]2C2CCCC2)C=C1F	REAL300004757708	1	44	0.0	-83.52	332.15	8.81	-74.71
CC(C(=O)NC1=CC=C(C(=O)[O-])C(F)=C1)[NH+]1CCCCCC1	REAL300004757738	0	43	0.0	-78.44	323.21	7.94	-70.50
C[N@@H+]1CCC2=C(C1)C1=CC(C(=O)NC3=CC=C(C(=O)[O-])C(F)=C3)=CC=C1N2	REAL300004757774	1	45	0.0	-85.44	366.70	9.43	-76.01
C[N@H+]1CCC2=C(C1)C1=CC(C(=O)NC3=CC=C(C(=O)[O-])C(F)=C3)=CC=C1N2	REAL300004757774	1	45	0.0	-85.31	366.58	9.42	-75.89
CC[NH+](CC)CC1=CC=C(C(=O)NC2=CC=C(C(=O)[O-])C(F)=C2)O1	REAL300004757832	0	43	0.0	-83.93	349.20	8.41	-75.52
O=C([O-])C1=CC=C(NC(=O)CCCC[NH+]2CCCC2)C=C1F	REAL300004757833	0	43	0.0	-81.51	344.74	8.84	-72.67
CC1=CC=C(N2CCC(C(=O)NC3=CC=C(C(=O)[O-])C(F)=C3)CC2)[NH+]=C1	REAL300004757835	1	46	0.0	-81.27	367.57	8.57	-72.70
C[N@H+](CC(=O)NC1=CC=C(C(=O)[O-])C(F)=C1)CC1=CC=CC=C1	REAL300004757836	1	40	0.0	-88.74	330.41	9.11	-79.63
C[N@@H+](CC(=O)NC1=CC=C(C(=O)[O-])C(F)=C1)CC1=CC=CC=C1	REAL300004757836	1	40	0.0	-88.71	330.46	9.11	-79.60
CC(C)[NH+]1CCN(C2=CC=C(C(=O)NC3=CC=C(C(=O)[O-])C(F)=C3)C=C2)CC1	REAL300004757840	0	52	0.0	-85.66	399.59	9.39	-76.27
C[NH+](C)CC1=CC(C(=O)NC2=CC=C(C(=O)[O-])C(F)=C2)=NO1	REAL300004757883	1	36	0.0	-85.68	311.82	6.49	-79.19
CC1C[N@H+](CC2=CC=CC=C2)CC1C(=O)NC1=CC=C(C(=O)[O-])C(F)=C1	REAL300004757889	0	47	0.0	-88.72	378.13	10.50	-78.22
CC1C[N@@H+](CC2=CC=CC=C2)CC1C(=O)NC1=CC=C(C(=O)[O-])C(F)=C1	REAL300004757889	1	47	0.0	-86.42	374.32	10.59	-75.83
C[NH+](C)CCOC1=CC=C(C=CC(=O)NC2=CC=C(C(=O)[O-])C(F)=C2)C=C1	REAL300004757913	0	48	0.0	-86.04	395.88	9.97	-76.07
C[NH+]1CCC(OCC(=O)NC2=CC=C(C(=O)[O-])C(F)=C2)CC1	REAL300004757930	0	41	0.0	-86.41	333.36	7.52	-78.89
O=C([O-])C1=CC=C(NC(=O)C2=CC=C(C[NH+]3CCCCC3)O2)C=C1F	REAL300004757936	0	44	0.0	-84.82	358.50	9.10	-75.72
CC(C)(C)[N@@H+]1C[C@H](C(=O)NC2=CC=C(C(=O)[O-])C(F)=C2)[C@@H](C(F)(F)F)C1	REAL300004757977	0	46	0.0	-85.50	367.78	8.70	-76.80
CC(C)(C)[N@H+]1C[C@H](C(=O)NC2=CC=C(C(=O)[O-])C(F)=C2)[C@@H](C(F)(F)F)C1	REAL300004757977	1	46	0.0	-83.90	366.13	8.74	-75.16
CCC[N@@H+]1CCCC(C(=O)NC2=CC=C(C(=O)[O-])C(F)=C2)C1	REAL300004758121	0	43	0.0	-74.88	331.12	8.75	-66.13
CCC[N@H+]1CCCC(C(=O)NC2=CC=C(C(=O)[O-])C(F)=C2)C1	REAL300004758121	1	43	0.0	-82.08	337.76	8.52	-73.56
CC(C)C[N@@H+]1CCCC1C(=O)NC1=CC=C(C(=O)[O-])C(F)=C1	REAL300004758153	0	43	0.0	-78.87	332.46	8.18	-70.69
CC(C)C[N@H+]1CCCC1C(=O)NC1=CC=C(C(=O)[O-])C(F)=C1	REAL300004758153	1	43	0.0	-77.08	338.09	8.60	-68.48
O=C([O-])C1=CC=C(NC(=O)C[NH+]2CCC(CO)CC2)C=C1F	REAL300004758156	1	41	0.0	-84.45	327.48	4.69	-79.76
O=C([O-])C1=CC=C(NC(=O)[C@]23CC[C@H]2C[N@H+](CC2=CC=CC=C2)C3)C=C1F	REAL300004758250	0	48	0.0	-91.58	382.15	10.96	-80.62
O=C([O-])C1=CC=C(NC(=O)[C@]23CC[C@H]2C[N@@H+](CC2=CC=CC=C2)C3)C=C1F	REAL300004758250	1	48	0.0	-87.37	383.64	11.01	-76.36
CC(C)[N@@H+]1CCCC(C(=O)NC2=CC=C(C(=O)[O-])C(F)=C2)C1	REAL300004758377	0	43	0.0	-74.01	326.27	8.52	-65.49
CC(C)[N@H+]1CCCC(C(=O)NC2=CC=C(C(=O)[O-])C(F)=C2)C1	REAL300004758377	1	43	0.0	-75.08	326.17	8.48	-66.60
C[N@@H+]1CC(C(=O)NC2=CC=C(C(=O)[O-])C(F)=C2)C(C(F)(F)F)C1	REAL300004758378	0	37	0.0	-90.98	317.37	7.26	-83.72
C[N@H+]1CC(C(=O)NC2=CC=C(C(=O)[O-])C(F)=C2)C(C(F)(F)F)C1	REAL300004758378	1	37	0.0	-87.59	310.19	7.15	-80.44
CC1=C(C)[NH+]=C(CCC(=O)NC2=CC=C(C(=O)[O-])C(F)=C2)N1	REAL300004758404	1	38	0.0	-76.80	323.65	6.81	-69.99
C[NH+](C)CCC1=CC=CC(C(=O)NC2=CC=C(C(=O)[O-])C(F)=C2)=C1	REAL300004758878	0	43	0.0	-82.59	354.05	9.84	-72.75
C[NH+](C)CCOC1=CC=C(C(=O)NC2=CC=C(C(=O)[O-])C(F)=C2)C=C1	REAL300004758884	0	44	0.0	-85.36	361.67	8.77	-76.59
O=C([O-])C1=CC=C(NC(=O)CC2CC[NH+](CC3=CC=CC=C3)CC2)C=C1F	REAL300004758974	0	50	0.0	-80.80	393.46	11.44	-69.36
CC1C[N@H+](CC2=CC=C(C(=O)NC3=CC=C(C(=O)[O-])C(F)=C3)C=C2)CCO1	REAL300004758976	1	48	0.0	-89.69	378.94	9.17	-80.52
CC1C[N@@H+](CC2=CC=C(C(=O)NC3=CC=C(C(=O)[O-])C(F)=C3)C=C2)CCO1	REAL300004758976	1	48	0.0	-89.79	379.31	9.16	-80.63
C[NH+](C)[C@H]1CC[C@@H](C(=O)NC2=CC=C(C(=O)[O-])C(F)=C2)CC1	REAL300004759019	0	43	0.0	-75.63	326.31	8.20	-67.43
CC(C)C[N@@H+]1CCCC(C(=O)NC2=CC=C(C(=O)[O-])C(F)=C2)C1	REAL300004759085	0	46	0.0	-81.32	355.20	9.20	-72.12
CC(C)C[N@H+]1CCCC(C(=O)NC2=CC=C(C(=O)[O-])C(F)=C2)C1	REAL300004759085	1	46	0.0	-81.32	355.20	9.20	-72.12
CN(C)CC1=CC=C(C(=O)NC2=CC=C(C(=O)[O-])C(F)=C2)O1	REAL300004759090	0	37	0.0	-85.85	316.91	7.23	-78.62
C[NH+](C)CC1=CC=C(C(=O)NC2=CC=C(C(=O)[O-])C(F)=C2)O1	REAL300004759090	1	37	0.0	-85.85	316.91	7.23	-78.62
C[N@@H+]1CCCC(C(C)(C)C(=O)NC2=CC=C(C(=O)[O-])C(F)=C2)C1	REAL300004759095	0	46	0.0	-82.85	343.80	8.61	-74.24
C[N@H+]1CCCC(C(C)(C)C(=O)NC2=CC=C(C(=O)[O-])C(F)=C2)C1	REAL300004759095	1	46	0.0	-82.85	343.80	8.61	-74.24
O=C([O-])C1=CC=C(NC(=O)C23CC(C2)CN3C2CC2)C=C1F	REAL300004759098	0	39	0.0	-77.84	311.48	8.22	-69.62
O=C([O-])C1=CC=C(NC(=O)C23CC(C2)C[N@@H+]3C2CC2)C=C1F	REAL300004759098	1	39	0.0	-83.18	310.31	8.52	-74.66
O=C([O-])C1=CC=C(NC(=O)C23CC(C2)C[N@H+]3C2CC2)C=C1F	REAL300004759098	1	39	0.0	-83.18	310.31	8.52	-74.66
O=C(C[N@H+]1CCCC(C(=O)[O-])C1)NC1CCOC12CCCCC2	REAL300004759163	0	51	0.0	-48.53	367.30	7.70	-40.83
O=C([O-])C1CCC[N@H+](CC(=O)N2CCCC2C=CC2=CC=CC=C2)C1	REAL300004759262	0	51	0.0	-48.40	383.34	11.68	-36.72
O=C([O-])C1CCC[N@@H+](CC(=O)N2CCCC2C=CC2=CC=CC=C2)C1	REAL300004759262	1	51	0.0	-48.40	383.34	11.68	-36.72
C=CCN1N=CC2=CC=C(NC(=O)C[N@H+]3CCCC(C(=O)[O-])C3)C=C21	REAL300004759377	0	47	0.0	-51.98	367.44	8.24	-43.74
O=C([O-])C1CCC[N@H+](CC(=O)NC2=CC=C(C(F)F)C=C2)C1	REAL300004759468	0	40	0.0	-50.78	318.70	8.25	-42.53
C[C@@]1(NC(=O)CCCC(=O)[O-])C[N@H+](CC2=CC=CC=C2)C[C@H]1C1=CC=CC=C1	REAL300004759500	0	56	0.0	-73.42	426.00	11.74	-61.68
C[C@@]1(NC(=O)CCCC(=O)[O-])C[N@@H+](CC2=CC=CC=C2)C[C@H]1C1=CC=CC=C1	REAL300004759500	1	56	0.0	-73.42	426.00	11.74	-61.68
CC(CC(=O)[O-])CC(=O)N[C@]1(C)C[N@H+](CC2=CC=CC=C2)C[C@H]1C1=CC=CC=C1	REAL300004759501	0	59	0.0	-73.86	438.70	12.18	-61.68
CC(CC(=O)[O-])CC(=O)N[C@]1(C)C[N@@H+](CC2=CC=CC=C2)C[C@H]1C1=CC=CC=C1	REAL300004759501	1	59	0.0	-73.86	438.70	12.18	-61.68
C[C@@]1(NC(=O)COCC(=O)[O-])C[N@H+](CC2=CC=CC=C2)C[C@H]1C1=CC=CC=C1	REAL300004759502	0	54	0.0	-74.60	418.23	10.86	-63.74
C[C@@]1(NC(=O)COCC(=O)[O-])C[N@@H+](CC2=CC=CC=C2)C[C@H]1C1=CC=CC=C1	REAL300004759502	1	54	0.0	-74.60	418.23	10.86	-63.74
C[C@@]1(NC(=O)[C@H]2CC[C@H]2C(=O)[O-])C[N@H+](CC2=CC=CC=C2)C[C@H]1C1=CC=CC=C1	REAL300004759503	0	57	0.0	-67.16	426.08	13.04	-54.12
C[C@@]1(NC(=O)[C@H]2CC[C@H]2C(=O)[O-])C[N@@H+](CC2=CC=CC=C2)C[C@H]1C1=CC=CC=C1	REAL300004759503	1	57	0.0	-67.16	426.08	13.04	-54.12
C[C@@]1(NC(=O)[C@H]2CC[C@H]2C(=O)[O-])C[N@H+](CC2=CC=CC=C2)C[C@H]1C1=CC=CC=C1	REAL300004759504	0	57	0.0	-67.16	426.08	13.04	-54.12
C[C@@]1(NC(=O)[C@H]2CC[C@H]2C(=O)[O-])C[N@@H+](CC2=CC=CC=C2)C[C@H]1C1=CC=CC=C1	REAL300004759504	1	57	0.0	-67.16	426.08	13.04	-54.12
C[C@@]1(NC(=O)[C@H]2C[C@H]2C(=O)[O-])C[N@H+](CC2=CC=CC=C2)C[C@H]1C1=CC=CC=C1	REAL300004759505	0	54	0.0	-56.58	412.56	11.72	-44.86
C[C@@]1(NC(=O)[C@H]2C[C@H]2C(=O)[O-])C[N@@H+](CC2=CC=CC=C2)C[C@H]1C1=CC=CC=C1	REAL300004759505	1	54	0.0	-56.58	412.56	11.72	-44.86
CCC(C(=O)[O-])C(=O)N[C@]1(C)C[N@H+](CC2=CC=CC=C2)C[C@H]1C1=CC=CC=C1	REAL300004759506	0	56	0.0	-59.70	418.34	11.78	-47.92
CCC(C(=O)[O-])C(=O)N[C@]1(C)C[N@@H+](CC2=CC=CC=C2)C[C@H]1C1=CC=CC=C1	REAL300004759506	1	56	0.0	-59.70	418.34	11.78	-47.92
CC(C)C(C(=O)[O-])C(=O)N[C@]1(C)C[N@H+](CC2=CC=CC=C2)C[C@H]1C1=CC=CC=C1	REAL300004759507	0	59	0.0	-67.77	434.28	11.91	-55.86
CC(C)C(C(=O)[O-])C(=O)N[C@]1(C)C[N@@H+](CC2=CC=CC=C2)C[C@H]1C1=CC=CC=C1	REAL300004759507	1	59	0.0	-67.77	434.28	11.91	-55.86
C[C@@]1(NC(=O)[C@@H]2C[C@H]2C(=O)[O-])C[N@H+](CC2=CC=CC=C2)C[C@H]1C1=CC=CC=C1	REAL300004759508	0	54	0.0	-72.14	416.12	11.70	-60.44
C[C@@]1(NC(=O)[C@@H]2C[C@H]2C(=O)[O-])C[N@@H+](CC2=CC=CC=C2)C[C@H]1C1=CC=CC=C1	REAL300004759508	1	54	0.0	-72.14	416.12	11.70	-60.44
C[C@@]1(NC(=O)[C@H]2C[C@@H](C(=O)[O-])C2)C[N@H+](CC2=CC=CC=C2)C[C@H]1C1=CC=CC=C1	REAL300004759509	0	57	0.0	-77.39	431.06	12.12	-65.27
C[C@@]1(NC(=O)[C@H]2C[C@@H](C(=O)[O-])C2)C[N@@H+](CC2=CC=CC=C2)C[C@H]1C1=CC=CC=C1	REAL300004759509	1	57	0.0	-77.39	431.06	12.12	-65.27
CCCC(C(=O)[O-])C(=O)N[C@]1(C)C[N@H+](CC2=CC=CC=C2)C[C@H]1C1=CC=CC=C1	REAL300004759510	0	59	0.0	-46.72	439.90	12.56	-34.16
CCCC(C(=O)[O-])C(=O)N[C@]1(C)C[N@@H+](CC2=CC=CC=C2)C[C@H]1C1=CC=CC=C1	REAL300004759510	1	59	0.0	-46.72	439.90	12.56	-34.16
COC(C(=O)[O-])C(=O)N[C@]1(C)C[N@H+](CC2=CC=CC=C2)C[C@H]1C1=CC=CC=C1	REAL300004759511	0	54	0.0	-63.29	415.87	10.74	-52.55
COC(C(=O)[O-])C(=O)N[C@]1(C)C[N@@H+](CC2=CC=CC=C2)C[C@H]1C1=CC=CC=C1	REAL300004759511	1	54	0.0	-63.29	415.87	10.74	-52.55
C[C@]1(C(=O)N[C@]2(C)C[N@H+](CC3=CC=CC=C3)C[C@H]2C2=CC=CC=C2)C[C@H]1C(=O)[O-]	REAL300004759512	0	57	0.0	-75.14	434.69	12.07	-63.07
C[C@]1(C(=O)N[C@]2(C)C[N@@H+](CC3=CC=CC=C3)C[C@H]2C2=CC=CC=C2)C[C@H]1C(=O)[O-]	REAL300004759512	1	57	0.0	-75.14	434.69	12.07	-63.07
CC(C(=O)[O-])C(=O)N[C@]1(C)C[N@H+](CC2=CC=CC=C2)C[C@H]1C1=CC=CC=C1	REAL300004759513	0	53	0.0	-68.99	400.42	11.67	-57.32
CC(C(=O)[O-])C(=O)N[C@]1(C)C[N@@H+](CC2=CC=CC=C2)C[C@H]1C1=CC=CC=C1	REAL300004759513	1	53	0.0	-68.99	400.42	11.67	-57.32
CN1N=NC2=C1CCN(C(=O)C[N@@H+]1CCCC(C(=O)[O-])C1)C2	REAL300004759567	0	43	0.0	-52.36	321.36	5.56	-46.80
O=C([O-])C1CCC[N@H+](CC(=O)N2CCCC23CCCOC3)C1	REAL300004759657	0	48	0.0	-45.53	338.33	8.35	-37.18
O=C([O-])C1CCC[N@@H+](CC(=O)N2CCCC23CCCOC3)C1	REAL300004759657	1	48	0.0	-45.53	338.33	8.35	-37.18
COCCOCCOC1=CC=CC(NC(=O)C[N@@H+]2CCCC(C(=O)[O-])C2)=C1	REAL300004759770	0	55	0.0	-52.76	424.93	7.15	-45.61
O=C([O-])C1C[C@@H]2C[C@H](NC(=O)C3CC[NH+](CC4=CC=CC=C4)CC3)[C@@H]2C1	REAL300004761138	0	54	0.0	-75.68	400.31	11.30	-64.38
O=C([O-])C1C[C@@H]2C[C@H](NC(=O)C3CCC[N@@H+]3CC3=CC=CC=C3)[C@@H]2C1	REAL300004761908	0	51	0.0	-67.27	377.54	10.23	-57.04
O=C([O-])C1C[C@@H]2C[C@H](NC(=O)C3CCC[N@H+]3CC3=CC=CC=C3)[C@@H]2C1	REAL300004761908	1	51	0.0	-39.43	370.57	10.85	-28.58
O=C([O-])C1C[C@@H]2C[C@H](NC(=O)C3CCC[N@@H+]3CC3=CC=C(Cl)C=C3)[C@@H]2C1	REAL300004762757	1	51	0.0	-70.34	394.11	10.74	-59.60
O=C([O-])C1C[C@@H]2C[C@H](NC(=O)C3CCC[N@H+]3CC3=CC=C(Cl)C=C3)[C@@H]2C1	REAL300004762757	1	51	0.0	-41.33	387.19	11.36	-29.97
O=C([O-])C1C[C@@H]2C[C@H](NC(=O)C3CC[NH+](C4CC4)CC3)[C@@H]2C1	REAL300004762832	0	48	0.0	-46.18	342.50	9.69	-36.49
CC1=[NH+]C=C2CCC(C(=O)N[C@H]3C[C@H]4CC(C(=O)[O-])C[C@H]43)CN21	REAL300004762860	1	46	0.0	-65.58	348.64	8.96	-56.62
O=C([O-])C1C[C@@H]2C[C@H](NC(=O)C(C[NH+]3CCCC3)C3=CC=CC=C3)[C@@H]2C1	REAL300004762861	0	54	0.0	-59.08	402.37	11.57	-47.51
CC1=NC(C[NH+]2CCC(C(=O)N[C@H]3C[C@H]4CC(C(=O)[O-])C[C@H]43)CC2)=CS1	REAL300004762937	1	53	0.0	-74.42	407.89	9.10	-65.32
CC(C(=O)N[C@H]1C[C@H]2CC(C(=O)[O-])C[C@H]21)N1CC[NH+](C)CC1	REAL300004762938	1	49	0.0	-58.89	349.25	6.54	-52.35
C[NH+](C)CCOC1=CC=C(CCC(=O)N[C@H]2C[C@H]3CC(C(=O)[O-])C[C@H]32)C=C1	REAL300004763022	0	57	0.0	-77.30	434.90	10.97	-66.33
C[N@H+](CC1=CC=CC=C1)CC1=CC=CC(C(=O)N[C@H]2C[C@H]3CC(C(=O)[O-])C[C@H]32)=C1	REAL300004763034	0	57	0.0	-74.96	432.94	12.93	-62.03
C[N@@H+](CC1=CC=CC=C1)CC1=CC=CC(C(=O)N[C@H]2C[C@H]3CC(C(=O)[O-])C[C@H]32)=C1	REAL300004763034	1	57	0.0	-74.32	433.00	12.93	-61.39
CC1(C(=O)N[C@H]2C[C@H]3CC(C(=O)[O-])C[C@H]32)CC[NH+](CC2=CC=CC=C2)CC1	REAL300004763036	0	57	0.0	-66.10	412.90	11.52	-54.58
C[NH+](C)CC1(C(=O)N[C@H]2C[C@H]3CC(C(=O)[O-])C[C@H]32)CCCCC1	REAL300004763121	0	53	0.0	-68.42	363.83	9.54	-58.88
C[N@H+](CCC(=O)N[C@H]1C[C@H]2CC(C(=O)[O-])C[C@H]21)C1CCCCC1	REAL300004763125	0	53	0.0	-63.05	377.50	9.47	-53.58
C[N@@H+](CCC(=O)N[C@H]1C[C@H]2CC(C(=O)[O-])C[C@H]21)C1CCCCC1	REAL300004763125	1	53	0.0	-63.56	377.50	9.47	-54.09
O=C([O-])C1C[C@@H]2C[C@H](NC(=O)C3CCCC[N@@H+]3CC3=CC=C(F)C=C3)[C@@H]2C1	REAL300004763148	1	54	0.0	-59.53	393.75	10.91	-48.62
O=C([O-])C1C[C@@H]2C[C@H](NC(=O)C3CCCC[N@H+]3CC3=CC=C(F)C=C3)[C@@H]2C1	REAL300004763148	1	54	0.0	-43.96	388.15	11.77	-32.19
O=C([O-])C1C[C@@H]2C[C@H](NC(=O)C3CCC[N@@H+]3CC3=CC=C(F)C=C3)[C@@H]2C1	REAL300004763149	1	51	0.0	-71.35	383.79	10.29	-61.06
O=C([O-])C1C[C@@H]2C[C@H](NC(=O)C3CCC[N@H+]3CC3=CC=C(F)C=C3)[C@@H]2C1	REAL300004763149	1	51	0.0	-42.10	376.87	10.90	-31.20
O=C([O-])C1C[C@@H]2C[C@H](NC(=O)C3=CC=C(NC4=CC=[NH+]C=C4)C=C3)[C@@H]2C1	REAL300004763206	0	47	0.0	-68.90	367.29	8.49	-60.41
C[NH+](C)CCN1N=CC(C(=O)N[C@H]2C[C@H]3CC(C(=O)[O-])C[C@H]32)=C1C1=CC=CC=C1	REAL300004763211	0	57	0.0	-78.28	437.44	11.05	-67.23
O=C([O-])C1C[C@@H]2C[C@H](NC(=O)C3CCCC[N@@H+]3C3CCCC3)[C@@H]2C1	REAL300004763236	0	54	0.0	-42.30	372.52	10.46	-31.84
O=C([O-])C1C[C@@H]2C[C@H](NC(=O)C3CCCC[N@H+]3C3CCCC3)[C@@H]2C1	REAL300004763236	1	54	0.0	-41.31	370.38	10.59	-30.72
O=C([O-])C1C[C@@H]2C[C@H](NC(=O)C3CCC([NH+]4CCOCC4)CC3)[C@@H]2C1	REAL300004763237	0	55	0.0	-59.90	384.72	8.24	-51.66
CC1=[NH+]C=CN1CCCC(=O)N[C@H]1C[C@H]2CC(C(=O)[O-])C[C@H]21	REAL300004763268	1	45	0.0	-67.38	350.86	8.99	-58.39
O=C(CCCC[NH+]1CCOCC1)N[C@H]1C[C@H]2CC(C(=O)[O-])C[C@H]21	REAL300004763269	1	51	0.0	-57.80	371.97	8.37	-49.43
CC[N@H+](CC1=CC=C(C(=O)N[C@H]2C[C@H]3CC(C(=O)[O-])C[C@H]32)C=C1)C(C)C	REAL300004763271	0	56	0.0	-57.18	388.96	11.01	-46.17
CC[N@@H+](CC1=CC=C(C(=O)N[C@H]2C[C@H]3CC(C(=O)[O-])C[C@H]32)C=C1)C(C)C	REAL300004763271	1	56	0.0	-75.95	399.07	10.88	-65.07
O=C([O-])C1C[C@@H]2C[C@H](NC(=O)C3CC[N@H+](CC4=CC=CC=C4)C3)[C@@H]2C1	REAL300004763296	0	51	0.0	-70.99	383.92	10.60	-60.39
O=C([O-])C1C[C@@H]2C[C@H](NC(=O)C3CC[N@@H+](CC4=CC=CC=C4)C3)[C@@H]2C1	REAL300004763296	1	51	0.0	-50.56	377.86	11.21	-39.35
O=C([O-])C1C[C@@H]2C[C@H](NC(=O)C3CC[NH+](C4CCSC4)CC3)[C@@H]2C1	REAL300004763297	0	52	0.0	-75.62	379.32	9.70	-65.92
C[NH+]1CCN(C(C(=O)N[C@H]2C[C@H]3CC(C(=O)[O-])C[C@H]32)C2=CC=CC=C2)CC1	REAL300004763326	1	56	0.0	-67.06	414.49	9.54	-57.52
O=C(CC1([NH+]2CCOCC2)CCCC1)N[C@H]1C[C@H]2CC(C(=O)[O-])C[C@H]21	REAL300004763327	0	55	0.0	-70.20	376.19	7.96	-62.24
CC(C(=O)N[C@H]1C[C@H]2CC(C(=O)[O-])C[C@H]21)[N@H+](C)CC1=CC=CC=C1	REAL300004763330	0	50	0.0	-58.64	373.83	9.87	-48.77
CC(C(=O)N[C@H]1C[C@H]2CC(C(=O)[O-])C[C@H]21)[N@@H+](C)CC1=CC=CC=C1	REAL300004763330	1	50	0.0	-61.28	373.86	9.86	-51.42
O=C([O-])C1C[C@@H]2C[C@H](NC(=O)C3CCC[N@H+](CCC4=CC=CC=C4)C3)[C@@H]2C1	REAL300004763341	0	57	0.0	-66.25	421.71	11.90	-54.35
O=C([O-])C1C[C@@H]2C[C@H](NC(=O)C3CCC[N@@H+](CCC4=CC=CC=C4)C3)[C@@H]2C1	REAL300004763341	1	57	0.0	-48.89	406.31	12.90	-35.99
C[NH+](C)CC1=CC=C(C(=O)N[C@H]2C[C@H]3CC(C(=O)[O-])C[C@H]32)C=N1	REAL300004763370	0	46	0.0	-75.27	353.77	8.11	-67.16
CCC[NH+](CCC)CCCC(=O)N[C@H]1C[C@H]2CC(C(=O)[O-])C[C@H]21	REAL300004763381	0	55	0.0	-65.14	397.17	9.81	-55.33
O=C([O-])C1C[C@@H]2C[C@H](NC(=O)C(C3=CC=CC=C3)[NH+]3CCC(O)CC3)[C@@H]2C1	REAL300004763382	1	55	0.0	-32.70	399.28	8.15	-24.55
CC[N@H+](C)C(C(=O)N[C@H]1C[C@H]2CC(C(=O)[O-])C[C@H]21)C1=CC=CC=C1	REAL300004763383	0	50	0.0	-58.52	372.32	10.00	-48.52
CC[N@@H+](C)C(C(=O)N[C@H]1C[C@H]2CC(C(=O)[O-])C[C@H]21)C1=CC=CC=C1	REAL300004763383	1	50	0.0	-60.58	366.58	9.86	-50.72
CC[NH+](CC)C(C(=O)N[C@H]1C[C@H]2CC(C(=O)[O-])C[C@H]21)C1=CC=CC=C1	REAL300004763388	0	53	0.0	-42.30	375.72	10.88	-31.42
CC(C)C1=[NH+]C=CN1CC(=O)N[C@H]1C[C@H]2CC(C(=O)[O-])C[C@H]21	REAL300004763394	1	45	0.0	-44.34	340.88	9.35	-34.99
C[NH+](C)C(C(=O)N[C@H]1C[C@H]2CC(C(=O)[O-])C[C@H]21)C1=CC=C(Cl)C=C1	REAL300004763396	1	47	0.0	-58.77	370.29	9.90	-48.87
O=C([O-])C1C[C@@H]2C[C@H](NC(=O)C3=CC=C(C[NH+]4CCCC4)C=C3)[C@@H]2C1	REAL300004763410	0	51	0.0	-71.50	381.02	10.49	-61.01
O=C([O-])C1C[C@@H]2C[C@H](NC(=O)C3=CC=CC(C[NH+]4CCCCC4)=C3)[C@@H]2C1	REAL300004763417	0	54	0.0	-70.50	397.86	11.18	-59.32
CCN1CCC([NH+]2CCC(C(=O)N[C@H]3C[C@H]4CC(C(=O)[O-])C[C@H]43)CC2)CC1	REAL300004763424	0	62	0.0	-73.78	429.16	8.70	-65.08
CC1C[NH+](CC2=CC=C(C(=O)N[C@H]3C[C@H]4CC(C(=O)[O-])C[C@H]43)C=C2)CC(C)O1	REAL300004763431	1	58	0.0	-74.52	431.09	10.22	-64.30
O=C([O-])C1C[C@@H]2C[C@H](NC(=O)CC3C[N@H+](CC4=CC=CC=C4)CCO3)[C@@H]2C1	REAL300004763442	1	55	0.0	-71.30	405.54	10.34	-60.96
O=C([O-])C1C[C@@H]2C[C@H](NC(=O)CC3C[N@@H+](CC4=CC=CC=C4)CCO3)[C@@H]2C1	REAL300004763442	1	55	0.0	-57.06	407.24	11.29	-45.77
O=C([O-])C1C[C@@H]2C[C@H](NC(=O)C3CCCC[N@@H+]3CC3=CC=CC=C3)[C@@H]2C1	REAL300004763457	0	54	0.0	-38.95	391.42	11.90	-27.05
O=C([O-])C1C[C@@H]2C[C@H](NC(=O)C3CCCC[N@H+]3CC3=CC=CC=C3)[C@@H]2C1	REAL300004763457	1	54	0.0	-53.57	396.76	11.01	-42.56
CC1=C(C(=O)N[C@H]2C[C@H]3CC(C(=O)[O-])C[C@H]32)C=NN1C1=CC=[NH+]C=C1	REAL300004763459	1	45	0.0	-79.87	353.52	7.96	-71.91
O=C([O-])C1C[C@@H]2C[C@H](NC(=O)C3=CC=C(C[NH+]4CCCCC4)C=C3)[C@@H]2C1	REAL300004763467	0	54	0.0	-61.75	388.53	11.44	-50.31
O=C([O-])C1C[C@@H]2C[C@H](NC(=O)C3=NOC(C[NH+]4CCCC4)=C3)[C@@H]2C1	REAL300004763479	1	47	0.0	-75.86	363.32	8.05	-67.81
C[NH+](C)CCC1=CC=C(C(=O)N[C@H]2C[C@H]3CC(C(=O)[O-])C[C@H]32)C=C1	REAL300004763480	0	50	0.0	-67.01	369.47	10.42	-56.59
CNC1=[NH+]C(C)=CC=C1C(=O)N[C@H]1C[C@H]2CC(C(=O)[O-])C[C@H]21	REAL300004763491	1	43	0.0	-54.89	328.45	6.96	-47.93
O=C([O-])C1C[C@@H]2C[C@H](NC(=O)C3C[N@H+](CC4=CC=CC=C4)CCO3)[C@@H]2C1	REAL300004763492	1	52	0.0	-41.69	383.85	10.62	-31.07
O=C([O-])C1C[C@@H]2C[C@H](NC(=O)C3C[N@@H+](CC4=CC=CC=C4)CCO3)[C@@H]2C1	REAL300004763492	1	52	0.0	-66.81	386.70	9.98	-56.83
CC(C(=O)N[C@H]1C[C@H]2CC(C(=O)[O-])C[C@H]21)[NH+]1CCC(CC2=CC=CC=C2)CC1	REAL300004763506	0	60	0.0	-59.99	437.14	12.36	-47.63
CC(C(=O)N[C@H]1C[C@H]2CC(C(=O)[O-])C[C@H]21)[NH+]1CCSCC1	REAL300004763546	1	45	0.0	-60.58	333.13	7.76	-52.82
C[N@H+](CCC1=CC=CC=C1)CC(=O)N[C@H]1C[C@H]2CC(C(=O)[O-])C[C@H]21	REAL300004763553	0	50	0.0	-72.02	380.18	10.66	-61.36
C[N@@H+](CCC1=CC=CC=C1)CC(=O)N[C@H]1C[C@H]2CC(C(=O)[O-])C[C@H]21	REAL300004763553	1	50	0.0	-71.71	380.16	10.65	-61.06
COCCOCC[N@H+](C)CCC(=O)N[C@H]1C[C@H]2CC(C(=O)[O-])C[C@H]21	REAL300004763554	0	54	0.0	-63.96	407.25	6.50	-57.46
COCCOCC[N@@H+](C)CCC(=O)N[C@H]1C[C@H]2CC(C(=O)[O-])C[C@H]21	REAL300004763554	1	54	0.0	-65.68	407.27	6.50	-59.18
C[N@@H+]1CCCC(O)(CC(=O)N[C@H]2C[C@H]3CC(C(=O)[O-])C[C@H]32)C1	REAL300004763558	0	48	0.0	-62.11	341.20	6.42	-55.69
C[N@H+]1CCCC(O)(CC(=O)N[C@H]2C[C@H]3CC(C(=O)[O-])C[C@H]32)C1	REAL300004763558	1	48	0.0	-62.85	349.68	6.46	-56.39
O=C([O-])C1C[C@@H]2C[C@H](NC(=O)CCC[NH+]3CCN(C4=CC=CC=C4)CC3)[C@@H]2C1	REAL300004763568	0	59	0.0	-69.91	433.37	10.02	-59.89
O=C([O-])C1C[C@@H]2C[C@H](NC(=O)C3CCCC[N@@H+]3CC3=CC=NC=C3)[C@@H]2C1	REAL300004763569	1	53	0.0	-59.81	382.40	9.10	-50.71
O=C([O-])C1C[C@@H]2C[C@H](NC(=O)C3CCCC[N@H+]3CC3=CC=NC=C3)[C@@H]2C1	REAL300004763569	1	53	0.0	-43.63	386.37	10.15	-33.48
O=C([O-])C1C[C@@H]2C[C@H](NC(=O)C3CCCC[N@@H+]3CC3=CC=CN=C3)[C@@H]2C1	REAL300004763570	1	53	0.0	-69.59	383.78	9.33	-60.26
O=C([O-])C1C[C@@H]2C[C@H](NC(=O)C3CCCC[N@H+]3CC3=CC=CN=C3)[C@@H]2C1	REAL300004763570	1	53	0.0	-71.83	393.17	9.50	-62.33
CCCCCC[N@H+](C)CC(=O)N[C@H]1C[C@H]2CC(C(=O)[O-])C[C@H]21	REAL300004763572	0	52	0.0	-69.29	384.75	9.98	-59.31
CCCCCC[N@@H+](C)CC(=O)N[C@H]1C[C@H]2CC(C(=O)[O-])C[C@H]21	REAL300004763572	1	52	0.0	-69.59	384.76	9.97	-59.62
C[N@H+](CC(=O)N[C@H]1C[C@H]2CC(C(=O)[O-])C[C@H]21)C1CCSC1	REAL300004763601	0	45	0.0	-72.17	340.15	8.46	-63.71
C[N@@H+](CC(=O)N[C@H]1C[C@H]2CC(C(=O)[O-])C[C@H]21)C1CCSC1	REAL300004763601	1	45	0.0	-73.89	340.44	8.48	-65.41
CC(C)[NH+]1CCN(CCC(=O)N[C@H]2C[C@H]3CC(C(=O)[O-])C[C@H]32)CC1	REAL300004763616	0	55	0.0	-70.30	394.58	7.24	-63.06
CC(C)N1CC[NH+](CCC(=O)N[C@H]2C[C@H]3CC(C(=O)[O-])C[C@H]32)CC1	REAL300004763616	1	55	0.0	-47.29	385.55	7.75	-39.54
CC(C)[NH+]1CCN(CCCC(=O)N[C@H]2C[C@H]3CC(C(=O)[O-])C[C@H]32)CC1	REAL300004763617	0	58	0.0	-70.59	416.70	8.06	-62.53
CC(C)N1CC[NH+](CCCC(=O)N[C@H]2C[C@H]3CC(C(=O)[O-])C[C@H]32)CC1	REAL300004763617	1	58	0.0	-65.75	412.42	7.66	-58.09
O=C([O-])C1C[C@@H]2C[C@H](NC(=O)C3CCCC4CCC[N@@H+]43)[C@@H]2C1	REAL300004763618	0	48	0.0	-41.15	325.07	9.16	-31.99
O=C([O-])C1C[C@@H]2C[C@H](NC(=O)C3CCCC4CCC[N@H+]43)[C@@H]2C1	REAL300004763618	1	48	0.0	-61.96	343.73	8.94	-53.02
C[NH+](C)CCN1C=C(C(=O)N[C@H]2C[C@H]3CC(C(=O)[O-])C[C@H]32)C=N1	REAL300004763620	0	47	0.0	-79.39	365.01	7.73	-71.66
CC1=CC=CC(N2CC[NH+](CCC(=O)N[C@H]3C[C@H]4CC(C(=O)[O-])C[C@H]43)CC2)=C1	REAL300004763627	0	59	0.0	-67.44	432.78	9.85	-57.59
O=C([O-])C1C[C@@H]2C[C@H](NC(=O)CC[NH+]3CCN(C4=CC=CC=C4)CC3)[C@@H]2C1	REAL300004763629	0	56	0.0	-51.13	406.50	10.12	-41.01
O=C([O-])C1C[C@@H]2C[C@H](NC(=O)C3CCC[N@H+](CC4=CC=CN=C4)C3)[C@@H]2C1	REAL300004763632	0	53	0.0	-65.56	387.79	9.48	-56.08
O=C([O-])C1C[C@@H]2C[C@H](NC(=O)C3CCC[N@@H+](CC4=CC=CN=C4)C3)[C@@H]2C1	REAL300004763632	1	53	0.0	-74.03	396.99	9.67	-64.36
CC(C(=O)N[C@H]1C[C@H]2CC(C(=O)[O-])C[C@H]21)[N@@H+]1CCC2=CC=CC=C2C1	REAL300004763637	1	51	0.0	-67.66	374.45	10.67	-56.99
CC(C(=O)N[C@H]1C[C@H]2CC(C(=O)[O-])C[C@H]21)[N@H+]1CCC2=CC=CC=C2C1	REAL300004763637	1	51	0.0	-59.02	373.02	10.42	-48.60
O=C([O-])C1C[C@@H]2C[C@H](NC(=O)CC3CC[N@H+](CC4=CC=CC=C4)C3)[C@@H]2C1	REAL300004763665	0	54	0.0	-55.39	400.04	11.85	-43.54
O=C([O-])C1C[C@@H]2C[C@H](NC(=O)CC3CC[N@@H+](CC4=CC=CC=C4)C3)[C@@H]2C1	REAL300004763665	1	54	0.0	-55.63	399.97	11.85	-43.78
C[NH+](C)CCN1C=CC(C(=O)N[C@H]2C[C@H]3CC(C(=O)[O-])C[C@H]32)=N1	REAL300004763680	0	47	0.0	-74.73	362.82	7.37	-67.36
C[NH+](C)CCN1N=CC=C1C(=O)N[C@H]1C[C@H]2CC(C(=O)[O-])C[C@H]21	REAL300004763681	0	47	0.0	-63.45	361.01	7.72	-55.73
CCC1=[NH+]C=CN1C(C)CC(=O)N[C@H]1C[C@H]2CC(C(=O)[O-])C[C@H]21	REAL300004763687	1	48	0.0	-64.61	365.81	9.29	-55.32
O=C([O-])C1C[C@@H]2C[C@H](NC(=O)C3CCC[N@H+](CC4=CC=CC(F)=C4)C3)[C@@H]2C1	REAL300004763703	0	54	0.0	-65.36	399.26	11.31	-54.05
O=C([O-])C1C[C@@H]2C[C@H](NC(=O)C3CCC[N@@H+](CC4=CC=CC(F)=C4)C3)[C@@H]2C1	REAL300004763703	1	54	0.0	-69.40	402.19	11.70	-57.70
O=C([O-])C1C[C@@H]2C[C@H](NC(=O)C3CCC[N@@H+]3CC3=CC=CC=N3)[C@@H]2C1	REAL300004763704	1	50	0.0	-67.53	374.12	8.62	-58.91
O=C([O-])C1C[C@@H]2C[C@H](NC(=O)C3CCC[N@H+]3CC3=CC=CC=N3)[C@@H]2C1	REAL300004763704	1	50	0.0	-57.48	372.46	8.17	-49.31
CC(C[NH+]1CCOCC1)C(=O)N[C@H]1C[C@H]2CC(C(=O)[O-])C[C@H]21	REAL300004763708	0	48	0.0	-58.02	349.59	6.74	-51.28
O=C([O-])C1C[C@@H]2C[C@H](NC(=O)CC[NH+]3CCN(C4=CC=CC=N4)CC3)[C@@H]2C1	REAL300004763709	0	55	0.0	-67.83	409.64	8.63	-59.20
CN1C=CN=C1C[NH+]1CCC(C(=O)N[C@H]2C[C@H]3CC(C(=O)[O-])C[C@H]32)CC1	REAL300004763762	1	54	0.0	-76.72	401.34	9.68	-67.04
O=C([O-])C1C[C@@H]2C[C@H](NC(=O)C3CC[N@@H+](C4CCCCC4)C3)[C@@H]2C1	REAL300004763763	0	54	0.0	-60.88	384.88	9.80	-51.08
O=C([O-])C1C[C@@H]2C[C@H](NC(=O)C3CC[N@H+](C4CCCCC4)C3)[C@@H]2C1	REAL300004763763	1	54	0.0	-69.52	385.20	10.05	-59.47
O=C([O-])C1C[C@@H]2C[C@H](NC(=O)C34CCC[NH+](CCC3)C4)[C@@H]2C1	REAL300004763782	0	48	0.0	-68.53	334.31	8.15	-60.38
O=C([O-])C1C[C@@H]2C[C@H](NC(=O)C3CCC4CCCC[N@@H+]43)[C@@H]2C1	REAL300004763786	0	48	0.0	-61.84	347.28	9.07	-52.77
O=C([O-])C1C[C@@H]2C[C@H](NC(=O)C3CCC4CCCC[N@H+]43)[C@@H]2C1	REAL300004763786	1	48	0.0	-54.05	345.95	8.79	-45.26
O=C([O-])C1C[C@@H]2C[C@H](NC(=O)C3C[N@H+](CC4=CC=CC=C4)CC34CCOC4)[C@@H]2C1	REAL300004763788	0	59	0.0	-70.74	431.68	9.80	-60.94
O=C([O-])C1C[C@@H]2C[C@H](NC(=O)C3C[N@@H+](CC4=CC=CC=C4)CC34CCOC4)[C@@H]2C1	REAL300004763788	1	59	0.0	-67.69	431.61	9.82	-57.87
CC(C)(C[NH+]1CCOCC1)C(=O)N[C@H]1C[C@H]2CC(C(=O)[O-])C[C@H]21	REAL300004763795	0	51	0.0	-69.92	363.72	7.48	-62.44
CC(C)[N@@H+]1CCC(C(=O)N[C@H]2C[C@H]3CC(C(=O)[O-])C[C@H]32)C(C2=CN(C)N=C2)C1	REAL300004763800	0	60	0.0	-53.43	424.71	10.10	-43.33
CC(C)[N@H+]1CCC(C(=O)N[C@H]2C[C@H]3CC(C(=O)[O-])C[C@H]32)C(C2=CN(C)N=C2)C1	REAL300004763800	1	60	0.0	-74.25	430.87	9.60	-64.65
CN1C=C(C2C[N@H+](C)CCC2C(=O)N[C@H]2C[C@H]3CC(C(=O)[O-])C[C@H]32)C=N1	REAL300004763801	0	54	0.0	-80.00	395.32	8.64	-71.36
CN1C=C(C2C[N@@H+](C)CCC2C(=O)N[C@H]2C[C@H]3CC(C(=O)[O-])C[C@H]32)C=N1	REAL300004763801	1	54	0.0	-76.87	396.01	8.50	-68.37
C[NH+]1CCN(CC2=CC=CC(C(=O)N[C@H]3C[C@H]4CC(C(=O)[O-])C[C@H]43)=C2)CC1	REAL300004763806	0	56	0.0	-71.40	414.75	8.75	-62.65
C[NH+]1CCN(CC2=CC=C(C(=O)N[C@H]3C[C@H]4CC(C(=O)[O-])C[C@H]43)C=C2)CC1	REAL300004763807	0	56	0.0	-62.83	404.69	8.82	-54.01
CN1CC[NH+](CC2=CC=C(C(=O)N[C@H]3C[C@H]4CC(C(=O)[O-])C[C@H]43)C=C2)CC1	REAL300004763807	1	56	0.0	-65.09	405.08	8.89	-56.20
CC[NH+](CC)CCOC1=CC=C(C(=O)N[C@H]2C[C@H]3CC(C(=O)[O-])C[C@H]32)C=C1	REAL300004763808	0	57	0.0	-69.51	417.39	10.22	-59.29
CC(C)[NH+]1CCC(C(=O)N[C@H]2C[C@H]3CC(C(=O)[O-])C[C@H]32)CC1	REAL300004763814	0	50	0.0	-68.68	354.78	8.72	-59.96
O=C([O-])C1C[C@@H]2C[C@H](NC(=O)C3=CC=C(C[NH+]4CCC(CO)CC4)C=C3)[C@@H]2C1	REAL300004763928	0	58	0.0	-75.70	429.15	8.45	-67.25
C[NH+](C)CC1=CC=CC(C(=O)N[C@H]2C[C@H]3CC(C(=O)[O-])C[C@H]32)=C1	REAL300004763932	0	47	0.0	-70.68	356.30	9.34	-61.34
O=C([O-])C1C[C@@H]2C[C@H](NC(=O)C3CCC[N@H+](CC4=CC=CC=C4)C3)[C@@H]2C1	REAL300004763933	0	54	0.0	-63.45	400.12	11.06	-52.39
O=C([O-])C1C[C@@H]2C[C@H](NC(=O)C3CCC[N@@H+](CC4=CC=CC=C4)C3)[C@@H]2C1	REAL300004763933	1	54	0.0	-51.12	392.27	11.90	-39.22
C#CC[NH+]1CCC(C(=O)N[C@H]2C[C@H]3CC(C(=O)[O-])C[C@H]32)CC1	REAL300004763999	0	46	0.0	-73.29	348.79	8.93	-64.36
CCC[N@@H+]1CCCCC1C(=O)N[C@H]1C[C@H]2CC(C(=O)[O-])C[C@H]21	REAL300004764001	0	50	0.0	-64.02	351.29	8.95	-55.07
CCC[N@H+]1CCCCC1C(=O)N[C@H]1C[C@H]2CC(C(=O)[O-])C[C@H]21	REAL300004764001	1	50	0.0	-57.44	359.62	8.85	-48.59
C[NH+](C)CC1=CC=CC=C1C(=O)N[C@H]1C[C@H]2CC(C(=O)[O-])C[C@H]21	REAL300004764003	0	47	0.0	-57.77	351.53	9.92	-47.85
CC[NH+]1CCN(CCC(=O)N[C@H]2C[C@H]3CC(C(=O)[O-])C[C@H]32)CC1	REAL300004764005	0	52	0.0	-71.67	378.99	6.88	-64.79
CCN1CC[NH+](CCC(=O)N[C@H]2C[C@H]3CC(C(=O)[O-])C[C@H]32)CC1	REAL300004764005	1	52	0.0	-47.33	371.15	7.31	-40.02
CC(C)C(C(=O)N[C@H]1C[C@H]2CC(C(=O)[O-])C[C@H]21)[NH+]1CCCCC1	REAL300004764007	0	53	0.0	-67.31	365.60	9.87	-57.44
C[NH+](C)C(C(=O)N[C@H]1C[C@H]2CC(C(=O)[O-])C[C@H]21)C1=CC=CC=C1	REAL300004764008	1	47	0.0	-56.13	353.52	9.37	-46.76
O=C([O-])C1C[C@@H]2C[C@H](NC(=O)C3(O)CC[N@H+](CC4=CC=CC=C4)C3)[C@@H]2C1	REAL300004764012	0	52	0.0	-61.62	392.06	7.30	-54.32
O=C([O-])C1C[C@@H]2C[C@H](NC(=O)C3(O)CC[N@@H+](CC4=CC=CC=C4)C3)[C@@H]2C1	REAL300004764012	1	52	0.0	-69.04	394.52	7.70	-61.34
CC(C)C1=[NH+]C=CN1CCC(=O)N[C@H]1C[C@H]2CC(C(=O)[O-])C[C@H]21	REAL300004764018	1	48	0.0	-64.33	365.04	9.27	-55.06
C[NH+](C)CC1=C(C(=O)N[C@H]2C[C@H]3CC(C(=O)[O-])C[C@H]32)OC2=CC=CC=C21	REAL300004764019	0	50	0.0	-67.76	383.43	9.69	-58.07
O=C([O-])C1C[C@@H]2C[C@H](NC(=O)C3CCC[N@@H+]3C3CCCC3)[C@@H]2C1	REAL300004764024	0	51	0.0	-55.31	352.17	9.05	-46.26
O=C([O-])C1C[C@@H]2C[C@H](NC(=O)C3CCC[N@H+]3C3CCCC3)[C@@H]2C1	REAL300004764024	1	51	0.0	-42.64	363.35	10.24	-32.40
CC(C)C(C(=O)N[C@H]1C[C@H]2CC(C(=O)[O-])C[C@H]21)[NH+]1CC(C)OC(C)C1	REAL300004764053	1	57	0.0	-36.76	390.67	9.23	-27.53
CC(C(=O)N[C@H]1C[C@H]2CC(C(=O)[O-])C[C@H]21)[NH+]1CCCCCC1	REAL300004764054	0	50	0.0	-42.53	345.58	9.10	-33.43
C[N@@H+]1CCC2=C(C1)C1=CC(C(=O)N[C@H]3C[C@H]4CC(C(=O)[O-])C[C@H]43)=CC=C1N2	REAL300004764090	1	52	0.0	-79.70	392.82	10.01	-69.69
C[N@H+]1CCC2=C(C1)C1=CC(C(=O)N[C@H]3C[C@H]4CC(C(=O)[O-])C[C@H]43)=CC=C1N2	REAL300004764090	1	52	0.0	-80.09	392.80	10.01	-70.08
CC[NH+](CC)CC1=CC=C(C(=O)N[C@H]2C[C@H]3CC(C(=O)[O-])C[C@H]32)O1	REAL300004764148	0	50	0.0	-67.38	374.94	8.77	-58.61
O=C(CCCC[NH+]1CCCC1)N[C@H]1C[C@H]2CC(C(=O)[O-])C[C@H]21	REAL300004764149	0	50	0.0	-55.39	365.03	10.10	-45.29
CC1=CC=C(N2CCC(C(=O)N[C@H]3C[C@H]4CC(C(=O)[O-])C[C@H]43)CC2)[NH+]=C1	REAL300004764151	1	53	0.0	-70.97	395.19	9.33	-61.64
C[N@H+](CC(=O)N[C@H]1C[C@H]2CC(C(=O)[O-])C[C@H]21)CC1=CC=CC=C1	REAL300004764152	1	47	0.0	-71.91	357.70	9.82	-62.09
C[N@@H+](CC(=O)N[C@H]1C[C@H]2CC(C(=O)[O-])C[C@H]21)CC1=CC=CC=C1	REAL300004764152	1	47	0.0	-72.41	357.68	9.81	-62.60
CC(C)[NH+]1CCN(C2=CC=C(C(=O)N[C@H]3C[C@H]4CC(C(=O)[O-])C[C@H]43)C=C2)CC1	REAL300004764156	0	59	0.0	-78.43	421.58	9.73	-68.70
O=C([O-])C1C[C@@H]2C[C@H](NC(=O)C3=CN(C4=CC=[NH+]C=C4)N=C3)[C@@H]2C1	REAL300004764170	1	42	0.0	-79.84	340.30	7.67	-72.17
C[NH+](C)CC1=CC(C(=O)N[C@H]2C[C@H]3CC(C(=O)[O-])C[C@H]32)=NO1	REAL300004764199	1	43	0.0	-70.59	332.79	7.63	-62.96
CC1C[N@H+](CC2=CC=CC=C2)CC1C(=O)N[C@H]1C[C@H]2CC(C(=O)[O-])C[C@H]21	REAL300004764205	0	54	0.0	-77.30	403.88	11.07	-66.23
CC1C[N@@H+](CC2=CC=CC=C2)CC1C(=O)N[C@H]1C[C@H]2CC(C(=O)[O-])C[C@H]21	REAL300004764205	1	54	0.0	-72.80	406.32	11.29	-61.51
C[NH+](C)CCOC1=CC=C(C=CC(=O)N[C@H]2C[C@H]3CC(C(=O)[O-])C[C@H]32)C=C1	REAL300004764229	0	55	0.0	-73.33	421.33	10.34	-62.99
C[NH+]1CCC(OCC(=O)N[C@H]2C[C@H]3CC(C(=O)[O-])C[C@H]32)CC1	REAL300004764246	0	48	0.0	-76.47	359.80	8.17	-68.30
O=C([O-])C1C[C@@H]2C[C@H](NC(=O)C3=CC=C(C[NH+]4CCCCC4)O3)[C@@H]2C1	REAL300004764252	0	51	0.0	-66.88	384.17	9.46	-57.42
CC(C)(C)[N@@H+]1C[C@H](C(=O)N[C@H]2C[C@H]3CC(C(=O)[O-])C[C@H]32)[C@@H](C(F)(F)F)C1	REAL300004764293	0	53	0.0	-75.91	393.62	9.32	-66.59
CC(C)(C)[N@H+]1C[C@H](C(=O)N[C@H]2C[C@H]3CC(C(=O)[O-])C[C@H]32)[C@@H](C(F)(F)F)C1	REAL300004764293	1	53	0.0	-54.85	391.67	9.16	-45.69
CCC[N@@H+]1CCCC(C(=O)N[C@H]2C[C@H]3CC(C(=O)[O-])C[C@H]32)C1	REAL300004764437	0	50	0.0	-62.85	362.70	8.90	-53.95
CCC[N@H+]1CCCC(C(=O)N[C@H]2C[C@H]3CC(C(=O)[O-])C[C@H]32)C1	REAL300004764437	1	50	0.0	-61.77	361.78	8.87	-52.90
CC(C)C[N@@H+]1CCCC1C(=O)N[C@H]1C[C@H]2CC(C(=O)[O-])C[C@H]21	REAL300004764469	0	50	0.0	-63.90	353.52	9.21	-54.69
CC(C)C[N@H+]1CCCC1C(=O)N[C@H]1C[C@H]2CC(C(=O)[O-])C[C@H]21	REAL300004764469	1	50	0.0	-68.82	355.18	9.50	-59.32
O=C([O-])C1C[C@@H]2C[C@H](NC(=O)C[NH+]3CCC(CO)CC3)[C@@H]2C1	REAL300004764472	1	48	0.0	-70.41	353.56	5.27	-65.14
O=C([O-])C1C[C@@H]2C[C@H](NC(=O)[C@]34CC[C@H]3C[N@H+](CC3=CC=CC=C3)C4)[C@@H]2C1	REAL300004764566	0	55	0.0	-45.15	401.83	12.24	-32.91
O=C([O-])C1C[C@@H]2C[C@H](NC(=O)[C@]34CC[C@H]3C[N@@H+](CC3=CC=CC=C3)C4)[C@@H]2C1	REAL300004764566	1	55	0.0	-81.37	411.22	11.64	-69.73
O=C([O-])C1C[C@@H]2C[C@H](NC(=O)C3CCCC[N@@H+]3CC3=CC=CC(F)=C3)[C@@H]2C1	REAL300004764604	1	54	0.0	-68.91	395.26	11.16	-57.75
O=C([O-])C1C[C@@H]2C[C@H](NC(=O)C3CCCC[N@H+]3CC3=CC=CC(F)=C3)[C@@H]2C1	REAL300004764604	1	54	0.0	-68.07	395.31	11.17	-56.90
CC(C)[N@@H+]1CCCC(C(=O)N[C@H]2C[C@H]3CC(C(=O)[O-])C[C@H]32)C1	REAL300004764693	0	50	0.0	-67.35	359.69	9.03	-58.32
CC(C)[N@H+]1CCCC(C(=O)N[C@H]2C[C@H]3CC(C(=O)[O-])C[C@H]32)C1	REAL300004764693	1	50	0.0	-68.27	359.72	9.03	-59.24
C[N@@H+]1CC(C(=O)N[C@H]2C[C@H]3CC(C(=O)[O-])C[C@H]32)C(C(F)(F)F)C1	REAL300004764694	0	44	0.0	-71.93	343.08	7.65	-64.28
C[N@H+]1CC(C(=O)N[C@H]2C[C@H]3CC(C(=O)[O-])C[C@H]32)C(C(F)(F)F)C1	REAL300004764694	1	44	0.0	-76.04	336.53	8.24	-67.80
CC1=C(C)[NH+]=C(CCC(=O)N[C@H]2C[C@H]3CC(C(=O)[O-])C[C@H]32)N1	REAL300004764720	1	45	0.0	-64.69	350.09	7.37	-57.32
C[NH+](C)CCC1=CC=CC(C(=O)N[C@H]2C[C@H]3CC(C(=O)[O-])C[C@H]32)=C1	REAL300004765194	0	50	0.0	-73.12	378.78	10.17	-62.95
C[NH+](C)CCOC1=CC=C(C(=O)N[C@H]2C[C@H]3CC(C(=O)[O-])C[C@H]32)C=C1	REAL300004765200	0	51	0.0	-71.59	386.00	9.14	-62.45
O=C([O-])C1C[C@@H]2C[C@H](NC(=O)CC3CC[NH+](CC4=CC=CC=C4)CC3)[C@@H]2C1	REAL300004765290	0	57	0.0	-72.53	419.61	12.02	-60.51
CC1C[N@H+](CC2=CC=C(C(=O)N[C@H]3C[C@H]4CC(C(=O)[O-])C[C@H]43)C=C2)CCO1	REAL300004765292	1	55	0.0	-81.30	406.31	9.88	-71.42
CC1C[N@@H+](CC2=CC=C(C(=O)N[C@H]3C[C@H]4CC(C(=O)[O-])C[C@H]43)C=C2)CCO1	REAL300004765292	1	55	0.0	-79.41	411.39	9.81	-69.60
C[NH+](C)[C@H]1CC[C@@H](C(=O)N[C@H]2C[C@H]3CC(C(=O)[O-])C[C@H]32)CC1	REAL300004765335	0	50	0.0	-53.82	344.45	9.31	-44.51
CC(C)C[N@@H+]1CCCC(C(=O)N[C@H]2C[C@H]3CC(C(=O)[O-])C[C@H]32)C1	REAL300004765401	0	53	0.0	-47.91	368.80	10.52	-37.39
CC(C)C[N@H+]1CCCC(C(=O)N[C@H]2C[C@H]3CC(C(=O)[O-])C[C@H]32)C1	REAL300004765401	1	53	0.0	-47.91	368.80	10.52	-37.39
CN(C)CC1=CC=C(C(=O)N[C@H]2C[C@H]3CC(C(=O)[O-])C[C@H]32)O1	REAL300004765406	0	44	0.0	-69.13	343.65	7.69	-61.44
C[NH+](C)CC1=CC=C(C(=O)N[C@H]2C[C@H]3CC(C(=O)[O-])C[C@H]32)O1	REAL300004765406	1	44	0.0	-69.13	343.65	7.69	-61.44
C[N@@H+]1CCCC(C(C)(C)C(=O)N[C@H]2C[C@H]3CC(C(=O)[O-])C[C@H]32)C1	REAL300004765411	0	53	0.0	-72.33	369.16	9.22	-63.11
C[N@H+]1CCCC(C(C)(C)C(=O)N[C@H]2C[C@H]3CC(C(=O)[O-])C[C@H]32)C1	REAL300004765411	1	53	0.0	-72.33	369.16	9.22	-63.11
O=C([O-])C1C[C@@H]2C[C@H](NC(=O)C34CC(C3)C[N@@H+]4C3CC3)[C@@H]2C1	REAL300004765414	0	46	0.0	-69.47	336.37	9.62	-59.85
O=C([O-])C1CCC[N@H+](CC(=O)N2CCCSCC2C2CC2)C1	REAL300004765479	0	48	0.0	-48.45	348.99	9.74	-38.71
O=C([O-])C1CCN(C(=O)C2CC[NH+](CC3=CC=CC=C3)CC2)C1	REAL300004766631	0	47	0.0	-78.28	359.33	9.98	-68.30
O=C([O-])C1CCN(C(=O)C2CCC[N@@H+]2CC2=CC=CC=C2)C1	REAL300004767321	0	44	0.0	-65.85	339.97	9.47	-56.38
O=C([O-])C1CCN(C(=O)C2CCC[N@H+]2CC2=CC=CC=C2)C1	REAL300004767321	1	44	0.0	-61.92	335.30	8.98	-52.94
O=C([O-])C1CCN(C(=O)C2CCC[N@@H+]2CC2=CC=C(Cl)C=C2)C1	REAL300004767917	1	44	0.0	-69.85	353.08	9.79	-60.06
O=C([O-])C1CCN(C(=O)C2CCC[N@H+]2CC2=CC=C(Cl)C=C2)C1	REAL300004767917	1	44	0.0	-68.27	355.13	9.94	-58.33
O=C([O-])C1CCN(C(=O)C(C[NH+]2CCCC2)C2=CC=CC=C2)C1	REAL300004767971	0	47	0.0	-65.57	356.22	9.70	-55.87
CC1=NC(C[NH+]2CCC(C(=O)N3CCC(C(=O)[O-])C3)CC2)=CS1	REAL300004768012	1	46	0.0	-77.37	366.67	7.74	-69.63
C[NH+](C)CCOC1=CC=C(CCC(=O)N2CCC(C(=O)[O-])C2)C=C1	REAL300004768053	0	50	0.0	-76.18	393.01	9.71	-66.47
C[N@H+](CC1=CC=CC=C1)CC1=CC=CC(C(=O)N2CCC(C(=O)[O-])C2)=C1	REAL300004768061	0	50	0.0	-77.84	387.97	11.52	-66.32
C[N@@H+](CC1=CC=CC=C1)CC1=CC=CC(C(=O)N2CCC(C(=O)[O-])C2)=C1	REAL300004768061	1	50	0.0	-78.55	387.91	11.51	-67.04
CC1(C(=O)N2CCC(C(=O)[O-])C2)CC[NH+](CC2=CC=CC=C2)CC1	REAL300004768062	0	50	0.0	-65.29	362.46	10.01	-55.28
O=C([O-])C1CCN(C(=O)C2(C(F)(F)F)CC[N@H+](CC3=CC=CC=C3)C2)C1	REAL300004768097	0	47	0.0	-67.35	362.59	9.46	-57.89
O=C([O-])C1CCN(C(=O)C2(C(F)(F)F)CC[N@@H+](CC3=CC=CC=C3)C2)C1	REAL300004768097	1	47	0.0	-75.74	357.96	9.71	-66.03
O=C([O-])C1CCN(C(=O)C2CCCC[N@@H+]2CC2=CC=C(F)C=C2)C1	REAL300004768131	1	47	0.0	-69.21	354.86	9.81	-59.40
O=C([O-])C1CCN(C(=O)C2CCCC[N@H+]2CC2=CC=C(F)C=C2)C1	REAL300004768131	1	47	0.0	-69.71	354.84	9.82	-59.89
O=C([O-])C1CCN(C(=O)C2CCC[N@@H+]2CC2=CC=C(F)C=C2)C1	REAL300004768132	1	44	0.0	-70.84	342.76	9.34	-61.50
O=C([O-])C1CCN(C(=O)C2CCC[N@H+]2CC2=CC=C(F)C=C2)C1	REAL300004768132	1	44	0.0	-69.21	344.81	9.49	-59.72
O=C([O-])C1CCN(C(=O)C2=CC=C(NC3=CC=[NH+]C=C3)C=C2)C1	REAL300004768171	0	40	0.0	-78.32	322.09	7.05	-71.27
C[NH+](C)CCN1N=CC(C(=O)N2CCC(C(=O)[O-])C2)=C1C1=CC=CC=C1	REAL300004768176	0	50	0.0	-78.71	386.01	9.27	-69.44
O=C([O-])C1CCN(C(=O)C2CCC([NH+]3CCOCC3)CC2)C1	REAL300004768199	0	48	0.0	-77.30	350.56	7.07	-70.23
CC[N@H+](CC1=CC=C(C(=O)N2CCC(C(=O)[O-])C2)C=C1)C(C)C	REAL300004768214	0	49	0.0	-77.00	359.05	9.52	-67.48
CC[N@@H+](CC1=CC=C(C(=O)N2CCC(C(=O)[O-])C2)C=C1)C(C)C	REAL300004768214	1	49	0.0	-77.02	350.71	9.12	-67.90
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C[N@@H+]1CCCCC1C(=O)N1CCC(C(=O)[O-])(C(F)(F)F)CC1	REAL300004771782	0	43	0.0	-57.83	311.49	7.37	-50.46
C[N@H+]1CCCCC1C(=O)N1CCC(C(=O)[O-])(C(F)(F)F)CC1	REAL300004771782	1	43	0.0	-55.39	322.61	7.85	-47.54
CC(C(=O)N1CCC(C(=O)[O-])(C(F)(F)F)CC1)N1CC[NH+](C)CC1	REAL300004771783	1	48	0.0	-64.93	357.74	6.15	-58.78
C[N@@H+]1CCCC[C@H]1C(=O)N1CCC(C(=O)[O-])(C(F)(F)F)CC1	REAL300004771823	0	43	0.0	-55.07	321.11	7.82	-47.25
C[N@H+]1CCCC[C@H]1C(=O)N1CCC(C(=O)[O-])(C(F)(F)F)CC1	REAL300004771823	1	43	0.0	-58.56	311.31	7.28	-51.28
C[NH+]1CCC(C(=O)N2CCC(C(=O)[O-])(C(F)(F)F)CC2)CC1	REAL300004771906	0	43	0.0	-66.09	321.20	7.69	-58.40
O=C([O-])C1(C(F)(F)F)CCN(C(=O)C2=CN3C=[NH+]C=C3C=C2)CC1	REAL300004771936	0	38	0.0	-60.03	311.60	9.44	-50.59
C[NH+](C)CC1(C(=O)N2CCC(C(=O)[O-])(C(F)(F)F)CC2)CCCCC1	REAL300004771970	0	52	0.0	-64.00	354.68	9.21	-54.79
C[N@H+](CCC(=O)N1CCC(C(=O)[O-])(C(F)(F)F)CC1)C1CCCCC1	REAL300004771975	0	52	0.0	-62.91	380.46	9.89	-53.02
C[N@@H+](CCC(=O)N1CCC(C(=O)[O-])(C(F)(F)F)CC1)C1CCCCC1	REAL300004771975	1	52	0.0	-61.60	375.52	9.75	-51.85
C[N@@H+]1CCCC1C(=O)N1CCC(C(=O)[O-])(C(F)(F)F)CC1	REAL300004771991	0	40	0.0	-55.82	300.74	6.76	-49.06
C[N@H+]1CCCC1C(=O)N1CCC(C(=O)[O-])(C(F)(F)F)CC1	REAL300004771991	1	40	0.0	-58.99	300.51	6.79	-52.20
C[NH+]1CCC(C(=O)N2CCC(C(=O)[O-])(C(F)(F)F)CC2)CC1	REAL300004772046	0	43	0.0	-66.09	321.20	7.69	-58.40
O=C([O-])C1(C(F)(F)F)CCN(C(=O)C2=CC=C(NC3=CC=[NH+]C=C3)C=C2)CC1	REAL300004772050	0	46	0.0	-64.65	369.82	8.52	-56.13
O=C([O-])C1(C(F)(F)F)CCN(C(=O)C2CCCC[N@@H+]2C2CCCC2)CC1	REAL300004772069	0	53	0.0	-53.41	370.25	9.87	-43.54
O=C([O-])C1(C(F)(F)F)CCN(C(=O)C2CCCC[N@H+]2C2CCCC2)CC1	REAL300004772069	1	53	0.0	-53.51	371.49	9.87	-43.64
O=C([O-])C1(C(F)(F)F)CCN(C(=O)C2CCC([NH+]3CCOCC3)CC2)CC1	REAL300004772070	0	54	0.0	-67.68	388.58	8.28	-59.40
CC1=[NH+]C=CN1CCCC(=O)N1CCC(C(=O)[O-])(C(F)(F)F)CC1	REAL300004772105	1	44	0.0	-59.53	348.07	9.06	-50.47
O=C([O-])C1(C(F)(F)F)CCN(C(=O)CCCC[NH+]2CCOCC2)CC1	REAL300004772106	1	50	0.0	-67.60	380.27	7.88	-59.72
C[N@@H+]1CCC[C@@H]1C(=O)N1CCC(C(=O)[O-])(C(F)(F)F)CC1	REAL300004772111	0	40	0.0	-57.06	295.52	6.67	-50.39
C[N@H+]1CCC[C@@H]1C(=O)N1CCC(C(=O)[O-])(C(F)(F)F)CC1	REAL300004772111	1	40	0.0	-56.39	307.00	7.17	-49.22
C[NH+](C)C1(C(=O)N2CCC(C(=O)[O-])(C(F)(F)F)CC2)CC1	REAL300004772120	0	40	0.0	-54.82	303.03	7.01	-47.81
O=C([O-])C1(C(F)(F)F)CCN(C(=O)C2CC[N@H+](CC3=CC=CC=C3)C2)CC1	REAL300004772163	0	50	0.0	-62.63	381.64	10.50	-52.13
O=C([O-])C1(C(F)(F)F)CCN(C(=O)C2CC[N@@H+](CC3=CC=CC=C3)C2)CC1	REAL300004772163	1	50	0.0	-60.73	378.60	10.45	-50.28
O=C([O-])C1(C(F)(F)F)CCN(C(=O)C2CC[NH+](C3CCSC3)CC2)CC1	REAL300004772164	0	51	0.0	-68.02	380.24	9.91	-58.11
O=C([O-])C1(C(F)(F)F)CCN(C(=O)CC2([NH+]3CCOCC3)CCCC2)CC1	REAL300004772187	0	54	0.0	-50.91	381.71	8.43	-42.48
CCC(C(=O)N1CCC(C(=O)[O-])(C(F)(F)F)CC1)[NH+](CC)CC	REAL300004772191	0	48	0.0	-50.49	337.59	8.25	-42.24
CC(C(=O)N1CCC(C(=O)[O-])(C(F)(F)F)CC1)[N@H+](C)CC1=CC=CC=C1	REAL300004772193	0	49	0.0	-57.77	373.93	10.16	-47.61
CC(C(=O)N1CCC(C(=O)[O-])(C(F)(F)F)CC1)[N@@H+](C)CC1=CC=CC=C1	REAL300004772193	1	49	0.0	-55.68	374.79	10.20	-45.48
C[NH+](C)CC1=CC=C(C(=O)N2CCC(C(=O)[O-])(C(F)(F)F)CC2)C=N1	REAL300004772222	0	45	0.0	-65.61	351.37	7.86	-57.75
CCC[NH+](CCC)CCCC(=O)N1CCC(C(=O)[O-])(C(F)(F)F)CC1	REAL300004772227	0	54	0.0	-63.61	404.52	10.50	-53.11
CC[N@H+](C)C(C(=O)N1CCC(C(=O)[O-])(C(F)(F)F)CC1)C1=CC=CC=C1	REAL300004772228	0	49	0.0	-52.15	364.99	10.00	-42.15
CC[N@@H+](C)C(C(=O)N1CCC(C(=O)[O-])(C(F)(F)F)CC1)C1=CC=CC=C1	REAL300004772228	1	49	0.0	-52.43	363.06	9.98	-42.45
C[N@@H+]1CCOC(C(=O)N2CCC(C(=O)[O-])(C(F)(F)F)CC2)C1	REAL300004772230	1	41	0.0	-53.40	306.83	6.32	-47.08
C[N@H+]1CCOC(C(=O)N2CCC(C(=O)[O-])(C(F)(F)F)CC2)C1	REAL300004772230	1	41	0.0	-53.95	308.00	6.33	-47.62
CC[NH+](CC)C(C(=O)N1CCC(C(=O)[O-])(C(F)(F)F)CC1)C1=CC=CC=C1	REAL300004772232	0	52	0.0	-51.93	378.67	10.58	-41.35
CC(C)C1=[NH+]C=CN1CC(=O)N1CCC(C(=O)[O-])(C(F)(F)F)CC1	REAL300004772241	1	44	0.0	-54.93	347.78	9.00	-45.93
C[NH+](C)C(C(=O)N1CCC(C(=O)[O-])(C(F)(F)F)CC1)C1=CC=C(Cl)C=C1	REAL300004772246	1	46	0.0	-55.52	370.49	10.07	-45.45
O=C([O-])C1(C(F)(F)F)CCN(C(=O)C2=CC=C(C[NH+]3CCCC3)C=C2)CC1	REAL300004772259	0	50	0.0	-67.45	378.74	10.41	-57.04
O=C([O-])C1(C(F)(F)F)CCN(C(=O)C2=CC=CC(C[NH+]3CCCCC3)=C2)CC1	REAL300004772266	0	53	0.0	-67.01	397.28	11.19	-55.82
CCC(C(=O)N1CCC(C(=O)[O-])(C(F)(F)F)CC1)[N@@H+]1CCOC(CC)C1	REAL300004772268	1	53	0.0	-53.90	379.66	8.24	-45.66
CCC(C(=O)N1CCC(C(=O)[O-])(C(F)(F)F)CC1)[N@H+]1CCOC(CC)C1	REAL300004772268	1	53	0.0	-54.22	379.68	8.24	-45.98
C[NH+](C)CC1(C(=O)N2CCC(C(=O)[O-])(C(F)(F)F)CC2)CC1	REAL300004772270	0	43	0.0	-61.54	330.01	7.93	-53.61
C[NH+](C)CCCCC(=O)N1CCC(C(=O)[O-])(C(F)(F)F)CC1	REAL300004772278	0	45	0.0	-65.84	347.37	8.43	-57.41
CC(C)C(C(=O)N1CCC(C(=O)[O-])(C(F)(F)F)CC1)[NH+](C)C	REAL300004772287	0	45	0.0	-53.09	318.29	7.53	-45.56
O=C([O-])C1(C(F)(F)F)CCN(C(=O)C2CCCC[N@@H+]2CC2=CC=CC=C2)CC1	REAL300004772297	0	53	0.0	-53.20	391.14	11.06	-42.14
O=C([O-])C1(C(F)(F)F)CCN(C(=O)C2CCCC[N@H+]2CC2=CC=CC=C2)CC1	REAL300004772297	1	53	0.0	-52.04	390.11	11.03	-41.01
CC1=C(C(=O)N2CCC(C(=O)[O-])(C(F)(F)F)CC2)C=NN1C1=CC=[NH+]C=C1	REAL300004772299	1	44	0.0	-70.64	357.06	7.81	-62.83
O=C([O-])C1(C(F)(F)F)CCN(C(=O)C2=CC=C(C[NH+]3CCCCC3)C=C2)CC1	REAL300004772307	0	53	0.0	-69.18	401.34	11.25	-57.93
O=C([O-])C1(C(F)(F)F)CCN(C(=O)C2=NOC(C[NH+]3CCCC3)=C2)CC1	REAL300004772319	1	46	0.0	-71.20	363.35	8.68	-62.52
C[NH+](C)CCC1=CC=C(C(=O)N2CCC(C(=O)[O-])(C(F)(F)F)CC2)C=C1	REAL300004772320	0	49	0.0	-71.23	382.56	10.28	-60.95
CNC1=[NH+]C(C)=CC=C1C(=O)N1CCC(C(=O)[O-])(C(F)(F)F)CC1	REAL300004772331	1	42	0.0	-52.06	335.05	6.90	-45.16
CCC[N@H+](C)CC(=O)N1CCC(C(=O)[O-])(C(F)(F)F)CC1	REAL300004772341	0	42	0.0	-58.96	321.28	7.67	-51.29
CCC[N@@H+](C)CC(=O)N1CCC(C(=O)[O-])(C(F)(F)F)CC1	REAL300004772341	1	42	0.0	-58.87	321.28	7.67	-51.20
C[N@H+](CC(=O)N1CCC(C(=O)[O-])(C(F)(F)F)CC1)C1CCC1	REAL300004772363	0	43	0.0	-56.84	328.20	8.23	-48.61
C[N@@H+](CC(=O)N1CCC(C(=O)[O-])(C(F)(F)F)CC1)C1CCC1	REAL300004772363	1	43	0.0	-56.50	328.29	8.24	-48.26
CC(C(=O)N1CCC(C(=O)[O-])(C(F)(F)F)CC1)[NH+]1CCSCC1	REAL300004772387	1	44	0.0	-57.40	339.19	8.22	-49.18
C[N@H+](CC(=O)N1CCC(C(=O)[O-])(C(F)(F)F)CC1)CC(C)(C)C	REAL300004772391	0	48	0.0	-58.30	349.88	8.65	-49.65
C[N@@H+](CC(=O)N1CCC(C(=O)[O-])(C(F)(F)F)CC1)CC(C)(C)C	REAL300004772391	1	48	0.0	-57.88	351.81	8.81	-49.07
C[N@H+](CCC1=CC=CC=C1)CC(=O)N1CCC(C(=O)[O-])(C(F)(F)F)CC1	REAL300004772393	0	49	0.0	-62.69	381.19	10.69	-52.00
C[N@@H+](CCC1=CC=CC=C1)CC(=O)N1CCC(C(=O)[O-])(C(F)(F)F)CC1	REAL300004772393	1	49	0.0	-62.78	381.19	10.70	-52.08
COCCOCC[N@H+](C)CCC(=O)N1CCC(C(=O)[O-])(C(F)(F)F)CC1	REAL300004772394	0	53	0.0	-63.15	410.20	6.92	-56.23
COCCOCC[N@@H+](C)CCC(=O)N1CCC(C(=O)[O-])(C(F)(F)F)CC1	REAL300004772394	1	53	0.0	-63.92	410.19	6.92	-57.00
CC[C@@H](C(=O)N1CCC(C(=O)[O-])(C(F)(F)F)CC1)[NH+](C)C	REAL300004772398	0	42	0.0	-54.57	307.50	7.09	-47.48
C[N@@H+]1CCCC(O)(CC(=O)N2CCC(C(=O)[O-])(C(F)(F)F)CC2)C1	REAL300004772400	0	47	0.0	-61.65	349.45	6.72	-54.93
C[N@H+]1CCCC(O)(CC(=O)N2CCC(C(=O)[O-])(C(F)(F)F)CC2)C1	REAL300004772400	1	47	0.0	-62.56	339.74	6.53	-56.03
O=C([O-])C1(C(F)(F)F)CCN(C(=O)C2CCCC[N@@H+]2CC2=CC=NC=C2)CC1	REAL300004772421	1	52	0.0	-56.27	386.41	9.31	-46.96
O=C([O-])C1(C(F)(F)F)CCN(C(=O)C2CCCC[N@H+]2CC2=CC=NC=C2)CC1	REAL300004772421	1	52	0.0	-56.22	385.12	9.29	-46.93
O=C([O-])C1(C(F)(F)F)CCN(C(=O)C2CCCC[N@@H+]2CC2=CC=CN=C2)CC1	REAL300004772422	1	52	0.0	-59.08	394.21	9.64	-49.44
O=C([O-])C1(C(F)(F)F)CCN(C(=O)C2CCCC[N@H+]2CC2=CC=CN=C2)CC1	REAL300004772422	1	52	0.0	-53.32	392.97	9.49	-43.83
CCCCCC[N@H+](C)CC(=O)N1CCC(C(=O)[O-])(C(F)(F)F)CC1	REAL300004772424	0	51	0.0	-60.25	385.77	10.01	-50.24
CCCCCC[N@@H+](C)CC(=O)N1CCC(C(=O)[O-])(C(F)(F)F)CC1	REAL300004772424	1	51	0.0	-60.22	385.77	10.01	-50.21
O=C([O-])C1(C(F)(F)F)CCN(C(=O)C23CCC[NH+]2CCC3)CC1	REAL300004772434	0	44	0.0	-51.34	313.18	7.71	-43.63
O=C([O-])C1(C(F)(F)F)CCN(C(=O)C2=CC3=C[NH+]=CN3C=C2)CC1	REAL300004772442	1	38	0.0	-64.74	311.72	9.49	-55.25
C[N@H+](CC(=O)N1CCC(C(=O)[O-])(C(F)(F)F)CC1)C1CCSC1	REAL300004772454	0	44	0.0	-63.92	341.54	8.49	-55.43
C[N@@H+](CC(=O)N1CCC(C(=O)[O-])(C(F)(F)F)CC1)C1CCSC1	REAL300004772454	1	44	0.0	-62.71	341.34	8.50	-54.21
CC(C)[NH+]1CCN(CCC(=O)N2CCC(C(=O)[O-])(C(F)(F)F)CC2)CC1	REAL300004772471	0	54	0.0	-62.96	397.40	7.48	-55.48
CC(C)N1CC[NH+](CCC(=O)N2CCC(C(=O)[O-])(C(F)(F)F)CC2)CC1	REAL300004772471	1	54	0.0	-61.27	388.96	7.13	-54.14
CC(C)[NH+]1CCN(CCCC(=O)N2CCC(C(=O)[O-])(C(F)(F)F)CC2)CC1	REAL300004772472	0	57	0.0	-60.77	413.96	8.13	-52.64
CC(C)N1CC[NH+](CCCC(=O)N2CCC(C(=O)[O-])(C(F)(F)F)CC2)CC1	REAL300004772472	1	57	0.0	-63.20	410.78	7.96	-55.24
O=C([O-])C1(C(F)(F)F)CCN(C(=O)C2CCCC3CCC[N@@H+]32)CC1	REAL300004772473	0	47	0.0	-55.23	334.42	8.31	-46.92
O=C([O-])C1(C(F)(F)F)CCN(C(=O)C2CCCC3CCC[N@H+]32)CC1	REAL300004772473	1	47	0.0	-49.94	346.29	8.93	-41.01
C[NH+](C)CCN1C=C(C(=O)N2CCC(C(=O)[O-])(C(F)(F)F)CC2)C=N1	REAL300004772475	0	46	0.0	-71.45	363.43	7.43	-64.02
O=C([O-])C1(C(F)(F)F)CCN(C(=O)C2CCC[N@H+](CC3=CC=CN=C3)C2)CC1	REAL300004772486	0	52	0.0	-71.14	397.35	9.58	-61.56
O=C([O-])C1(C(F)(F)F)CCN(C(=O)C2CCC[N@@H+](CC3=CC=CN=C3)C2)CC1	REAL300004772486	1	52	0.0	-68.51	387.89	9.39	-59.12
CC(C(=O)N1CCC(C(=O)[O-])(C(F)(F)F)CC1)[N@@H+]1CCC2=CC=CC=C2C1	REAL300004772491	0	50	0.0	-57.24	378.21	10.60	-46.64
CC(C(=O)N1CCC(C(=O)[O-])(C(F)(F)F)CC1)[N@H+]1CCC2=CC=CC=C2C1	REAL300004772491	1	50	0.0	-57.26	378.00	10.60	-46.66
CCC(CC)C(C(=O)N1CCC(C(=O)[O-])(C(F)(F)F)CC1)[NH+]1CCOCC1	REAL300004772509	1	56	0.0	-55.35	386.28	8.42	-46.93
CCCC(C(=O)N1CCC(C(=O)[O-])(C(F)(F)F)CC1)[NH+](C)C	REAL300004772510	0	45	0.0	-57.58	328.36	7.90	-49.68
O=C([O-])C1(C(F)(F)F)CCN(C(=O)CC2CC[N@H+](CC3=CC=CC=C3)C2)CC1	REAL300004772511	0	53	0.0	-67.14	405.08	11.44	-55.70
O=C([O-])C1(C(F)(F)F)CCN(C(=O)CC2CC[N@@H+](CC3=CC=CC=C3)C2)CC1	REAL300004772511	1	53	0.0	-67.32	404.95	11.46	-55.86
C[NH+](C)CCN1C=CC(C(=O)N2CCC(C(=O)[O-])(C(F)(F)F)CC2)=N1	REAL300004772526	0	46	0.0	-72.91	363.43	8.02	-64.89
C[NH+](C)CCN1N=CC=C1C(=O)N1CCC(C(=O)[O-])(C(F)(F)F)CC1	REAL300004772527	0	46	0.0	-59.00	357.75	7.45	-51.55
C[C@@H]1[C@H](C(=O)N2CCC(C(=O)[O-])(C(F)(F)F)CC2)CC[N@@H+]1C	REAL300004772530	0	43	0.0	-60.84	317.37	7.76	-53.08
C[C@@H]1[C@H](C(=O)N2CCC(C(=O)[O-])(C(F)(F)F)CC2)CC[N@H+]1C	REAL300004772530	1	43	0.0	-61.13	324.12	7.56	-53.57
CCC1=[NH+]C=CN1C(C)CC(=O)N1CCC(C(=O)[O-])(C(F)(F)F)CC1	REAL300004772532	1	47	0.0	-56.07	368.00	9.52	-46.55
CC[C@@H]1[C@@H](C(=O)N2CCC(C(=O)[O-])(C(F)(F)F)CC2)CC[N@@H+]1C	REAL300004772535	0	46	0.0	-63.33	339.56	7.90	-55.43
CC[C@@H]1[C@@H](C(=O)N2CCC(C(=O)[O-])(C(F)(F)F)CC2)CC[N@H+]1C	REAL300004772535	1	46	0.0	-60.06	335.48	7.97	-52.09
C[N@@H+]1CCCC1C1=CC(C(=O)N2CCC(C(=O)[O-])(C(F)(F)F)CC2)=NN1	REAL300004772537	1	47	0.0	-70.15	359.96	7.09	-63.06
C[N@H+]1CCCC1C1=CC(C(=O)N2CCC(C(=O)[O-])(C(F)(F)F)CC2)=NN1	REAL300004772537	1	47	0.0	-69.66	357.47	7.04	-62.62
C#CC[N@H+]1CCC[C@H]1C(=O)N1CCC(C(=O)[O-])(C(F)(F)F)CC1	REAL300004772538	1	42	0.0	-55.61	327.07	7.99	-47.62
C#CC[N@@H+]1CCC[C@H]1C(=O)N1CCC(C(=O)[O-])(C(F)(F)F)CC1	REAL300004772538	1	42	0.0	-53.75	333.49	8.38	-45.37
CC1C[N@H+](C)CC(C(=O)N2CCC(C(=O)[O-])(C(F)(F)F)CC2)O1	REAL300004772544	1	44	0.0	-62.70	330.03	7.24	-55.46
CC1C[N@@H+](C)CC(C(=O)N2CCC(C(=O)[O-])(C(F)(F)F)CC2)O1	REAL300004772544	1	44	0.0	-65.31	328.82	6.80	-58.51
O=C([O-])C1(C(F)(F)F)CCN(C(=O)C2CCC[N@@H+]2CC2=CC=CC=N2)CC1	REAL300004772551	1	49	0.0	-51.79	375.08	8.75	-43.04
O=C([O-])C1(C(F)(F)F)CCN(C(=O)C2CCC[N@H+]2CC2=CC=CC=N2)CC1	REAL300004772551	1	49	0.0	-60.56	379.01	8.96	-51.60
O=C([O-])C1(C(F)(F)F)CCN(C(=O)C[NH+]2CCCC2)CC1	REAL300004772554	0	40	0.0	-58.03	306.16	7.35	-50.68
CC1=[NH+]C=CN1CC(=O)N1CCC(C(=O)[O-])(C(F)(F)F)CC1	REAL300004772556	1	38	0.0	-56.74	310.44	7.83	-48.91
CC(C[NH+]1CCOCC1)C(=O)N1CCC(C(=O)[O-])(C(F)(F)F)CC1	REAL300004772558	0	47	0.0	-62.96	347.68	6.67	-56.29
CC1CC[NH+](CC(=O)N2CCC(C(=O)[O-])(C(F)(F)F)CC2)CC1	REAL300004772577	0	46	0.0	-58.66	344.62	8.74	-49.92
CC[N@@H+]1CCOC(C(=O)N2CCC(C(=O)[O-])(C(F)(F)F)CC2)C1	REAL300004772588	1	44	0.0	-62.53	331.45	7.14	-55.39
CC[N@H+]1CCOC(C(=O)N2CCC(C(=O)[O-])(C(F)(F)F)CC2)C1	REAL300004772588	1	44	0.0	-61.39	333.68	7.15	-54.24
O=C([O-])C1(C(F)(F)F)CCN(C(=O)C2CC[N@@H+](C3CCCCC3)C2)CC1	REAL300004772625	0	53	0.0	-60.08	382.97	9.98	-50.10
O=C([O-])C1(C(F)(F)F)CCN(C(=O)C2CC[N@H+](C3CCCCC3)C2)CC1	REAL300004772625	1	53	0.0	-61.31	385.37	10.04	-51.27
C[N@@H+]1CCCC1CCC(=O)N1CCC(C(=O)[O-])(C(F)(F)F)CC1	REAL300004772631	0	46	0.0	-62.75	349.41	8.80	-53.95
C[N@H+]1CCCC1CCC(=O)N1CCC(C(=O)[O-])(C(F)(F)F)CC1	REAL300004772631	1	46	0.0	-62.56	345.75	8.62	-53.94
O=C([O-])C1(C(F)(F)F)CCN(C(=O)C23CCC[NH+](CCC2)C3)CC1	REAL300004772643	0	47	0.0	-67.76	329.61	7.94	-59.82
C[N@@H+]1CC(O)CC1(C)C(=O)N1CCC(C(=O)[O-])(C(F)(F)F)CC1	REAL300004772645	0	44	0.0	-57.51	324.04	3.74	-53.77
C[N@H+]1CC(O)CC1(C)C(=O)N1CCC(C(=O)[O-])(C(F)(F)F)CC1	REAL300004772645	1	44	0.0	-55.78	319.39	3.42	-52.36
O=C([O-])C1(C(F)(F)F)CCN(C(=O)C2CCC3CCCC[N@@H+]32)CC1	REAL300004772646	0	47	0.0	-54.68	341.51	8.70	-45.98
O=C([O-])C1(C(F)(F)F)CCN(C(=O)C2CCC3CCCC[N@H+]32)CC1	REAL300004772646	1	47	0.0	-52.91	342.18	8.70	-44.21
CC(C)(C[NH+]1CCOCC1)C(=O)N1CCC(C(=O)[O-])(C(F)(F)F)CC1	REAL300004772653	0	50	0.0	-60.74	348.86	6.70	-54.04
CC[NH+](CC)CC(=O)N1CCC(C(=O)[O-])(C(F)(F)F)CC1	REAL300004772669	0	42	0.0	-55.74	313.09	7.46	-48.28
CC(C)[NH+]1CCC(C(=O)N2CCC(C(=O)[O-])(C(F)(F)F)CC2)CC1	REAL300004772671	0	49	0.0	-62.62	351.88	8.65	-53.97
O=C([O-])C1(C(F)(F)F)CCN(C(=O)C23CC[NH+](CC2)C3)CC1	REAL300004772752	0	41	0.0	-63.77	306.03	6.51	-57.26
CCC(C(=O)N1CCC(C(=O)[O-])(C(F)(F)F)CC1)[NH+](C)C	REAL300004772755	0	42	0.0	-57.29	307.07	7.13	-50.16
O=C([O-])C1(C(F)(F)F)CCN(C(=O)C23CC[N@H+](C2)CCC3)CC1	REAL300004772763	0	44	0.0	-64.01	312.80	7.00	-57.01
O=C([O-])C1(C(F)(F)F)CCN(C(=O)C23CC[N@@H+](C2)CCC3)CC1	REAL300004772763	1	44	0.0	-62.83	316.52	7.14	-55.69
CC1CCC(C)[NH+]1CC(=O)N1CCC(C(=O)[O-])(C(F)(F)F)CC1	REAL300004772807	0	46	0.0	-54.73	339.70	8.27	-46.46
C[NH+](C)CC1=CC=CC(C(=O)N2CCC(C(=O)[O-])(C(F)(F)F)CC2)=C1	REAL300004772808	0	46	0.0	-68.32	355.72	9.33	-58.99
O=C([O-])C1(C(F)(F)F)CCN(C(=O)C2CCC[N@H+](CC3=CC=CC=C3)C2)CC1	REAL300004772809	0	53	0.0	-58.54	393.57	11.42	-47.12
O=C([O-])C1(C(F)(F)F)CCN(C(=O)C2CCC[N@@H+](CC3=CC=CC=C3)C2)CC1	REAL300004772809	1	53	0.0	-59.37	393.29	11.45	-47.92
C[NH+](C)C1(C(=O)N2CCC(C(=O)[O-])(C(F)(F)F)CC2)CCC1	REAL300004772845	0	43	0.0	-60.90	307.15	7.11	-53.79
C#CC[NH+]1CCC(C(=O)N2CCC(C(=O)[O-])(C(F)(F)F)CC2)CC1	REAL300004772872	0	45	0.0	-66.35	346.37	8.89	-57.46
CCC[N@@H+]1CCCCC1C(=O)N1CCC(C(=O)[O-])(C(F)(F)F)CC1	REAL300004772874	0	49	0.0	-52.96	362.06	9.22	-43.74
CCC[N@H+]1CCCCC1C(=O)N1CCC(C(=O)[O-])(C(F)(F)F)CC1	REAL300004772874	1	49	0.0	-51.75	359.80	9.16	-42.59
C[NH+](C)CC1=CC=CC=C1C(=O)N1CCC(C(=O)[O-])(C(F)(F)F)CC1	REAL300004772875	0	46	0.0	-47.54	357.22	9.46	-38.08
CC[NH+]1CCN(CCC(=O)N2CCC(C(=O)[O-])(C(F)(F)F)CC2)CC1	REAL300004772877	0	51	0.0	-63.34	375.21	6.79	-56.55
CCN1CC[NH+](CCC(=O)N2CCC(C(=O)[O-])(C(F)(F)F)CC2)CC1	REAL300004772877	1	51	0.0	-61.34	375.71	6.82	-54.52
CC(C)[N@H+](C)CC(=O)N1CCC(C(=O)[O-])(C(F)(F)F)CC1	REAL300004772878	0	42	0.0	-56.54	316.45	7.45	-49.09
CC(C)[N@@H+](C)CC(=O)N1CCC(C(=O)[O-])(C(F)(F)F)CC1	REAL300004772878	1	42	0.0	-54.52	311.52	7.30	-47.22
CC(C)C(C(=O)N1CCC(C(=O)[O-])(C(F)(F)F)CC1)[NH+]1CCCCC1	REAL300004772879	0	52	0.0	-51.23	365.44	9.32	-41.91
C[NH+](C)C(C(=O)N1CCC(C(=O)[O-])(C(F)(F)F)CC1)C1=CC=CC=C1	REAL300004772880	1	46	0.0	-52.57	353.84	9.56	-43.01
CC(C)C1=[NH+]C=CN1CCC(=O)N1CCC(C(=O)[O-])(C(F)(F)F)CC1	REAL300004772888	1	47	0.0	-55.34	367.49	9.46	-45.88
C[NH+](C)CC1=C(C(=O)N2CCC(C(=O)[O-])(C(F)(F)F)CC2)OC2=CC=CC=C21	REAL300004772890	0	49	0.0	-62.94	385.30	10.06	-52.88
O=C([O-])C1(C(F)(F)F)CCN(C(=O)C2CCC[N@@H+]2C2CCCC2)CC1	REAL300004772896	0	50	0.0	-54.82	359.10	9.56	-45.26
O=C([O-])C1(C(F)(F)F)CCN(C(=O)C2CCC[N@H+]2C2CCCC2)CC1	REAL300004772896	1	50	0.0	-55.62	366.08	9.64	-45.98
CC[N@H+](CC(=O)N1CCC(C(=O)[O-])(C(F)(F)F)CC1)C1CC1	REAL300004772898	0	43	0.0	-54.77	330.59	8.27	-46.50
CC[N@@H+](CC(=O)N1CCC(C(=O)[O-])(C(F)(F)F)CC1)C1CC1	REAL300004772898	1	43	0.0	-56.28	328.35	8.28	-48.00
CC(C)C(C(=O)N1CCC(C(=O)[O-])(C(F)(F)F)CC1)[NH+]1CC(C)OC(C)C1	REAL300004772924	1	56	0.0	-53.10	398.53	8.80	-44.30
CC(C(=O)N1CCC(C(=O)[O-])(C(F)(F)F)CC1)[NH+]1CCCCCC1	REAL300004772925	0	49	0.0	-53.59	346.66	8.58	-45.01
C[N@@H+]1CCC[C@H]1C(=O)N1CCC(C(=O)[O-])(C(F)(F)F)CC1	REAL300004772928	0	40	0.0	-55.53	304.48	7.05	-48.48
C[N@H+]1CCC[C@H]1C(=O)N1CCC(C(=O)[O-])(C(F)(F)F)CC1	REAL300004772928	1	40	0.0	-54.54	300.69	6.80	-47.74
CC(C)(C)[NH2+]CC(=O)N1CCC(C(=O)[O-])(C(F)(F)F)CC1	REAL300004773011	0	42	0.0	-57.57	320.95	5.97	-51.60
CC[NH+](CC)CC1=CC=C(C(=O)N2CCC(C(=O)[O-])(C(F)(F)F)CC2)O1	REAL300004773013	0	49	0.0	-61.58	379.32	9.44	-52.14
O=C([O-])C1(C(F)(F)F)CCN(C(=O)CCCC[NH+]2CCCC2)CC1	REAL300004773014	0	49	0.0	-64.41	373.33	9.60	-54.81
CC1=CC=C(N2CCC(C(=O)N3CCC(C(=O)[O-])(C(F)(F)F)CC3)CC2)[NH+]=C1	REAL300004773016	1	52	0.0	-59.50	390.50	9.10	-50.40
C[N@H+](CC(=O)N1CCC(C(=O)[O-])(C(F)(F)F)CC1)CC1=CC=CC=C1	REAL300004773017	1	46	0.0	-62.59	358.71	9.85	-52.74
C[N@@H+](CC(=O)N1CCC(C(=O)[O-])(C(F)(F)F)CC1)CC1=CC=CC=C1	REAL300004773017	1	46	0.0	-62.34	358.70	9.85	-52.49
CC(C)[C@@H](C(=O)N1CCC(C(=O)[O-])(C(F)(F)F)CC1)[NH+](C)C	REAL300004773027	0	45	0.0	-54.68	323.23	7.67	-47.01
O=C([O-])C1(C(F)(F)F)CCN(C(=O)C2=CN(C3=CC=[NH+]C=C3)N=C2)CC1	REAL300004773045	1	41	0.0	-69.07	334.54	7.26	-61.81
C[NH+](C)CC1=CC(C(=O)N2CCC(C(=O)[O-])(C(F)(F)F)CC2)=NO1	REAL300004773072	1	42	0.0	-71.72	337.27	7.55	-64.17
CC1C[N@H+](CC2=CC=CC=C2)CC1C(=O)N1CCC(C(=O)[O-])(C(F)(F)F)CC1	REAL300004773076	0	53	0.0	-64.57	402.24	11.25	-53.32
CC1C[N@@H+](CC2=CC=CC=C2)CC1C(=O)N1CCC(C(=O)[O-])(C(F)(F)F)CC1	REAL300004773076	1	53	0.0	-64.68	402.67	11.28	-53.40
CC(C)[N@@H+]1CCCC1C(=O)N1CCC(C(=O)[O-])(C(F)(F)F)CC1	REAL300004773089	0	46	0.0	-54.49	337.56	8.16	-46.33
CC(C)[N@H+]1CCCC1C(=O)N1CCC(C(=O)[O-])(C(F)(F)F)CC1	REAL300004773089	1	46	0.0	-54.32	336.83	8.14	-46.18
C[NH+]1CCC(OCC(=O)N2CCC(C(=O)[O-])(C(F)(F)F)CC2)CC1	REAL300004773112	0	47	0.0	-67.63	357.02	8.28	-59.35
O=C([O-])C1(C(F)(F)F)CCN(C(=O)C2=CC=C(C[NH+]3CCCCC3)O2)CC1	REAL300004773116	0	50	0.0	-64.75	383.83	9.74	-55.01
CCC[N@@H+]1CCCC(C(=O)N2CCC(C(=O)[O-])(C(F)(F)F)CC2)C1	REAL300004773297	0	49	0.0	-52.51	352.51	9.21	-43.30
CCC[N@H+]1CCCC(C(=O)N2CCC(C(=O)[O-])(C(F)(F)F)CC2)C1	REAL300004773297	1	49	0.0	-65.22	364.95	9.19	-56.03
CC(C)C[N@@H+]1CCCC1C(=O)N1CCC(C(=O)[O-])(C(F)(F)F)CC1	REAL300004773327	0	49	0.0	-54.76	366.40	9.33	-45.43
CC(C)C[N@H+]1CCCC1C(=O)N1CCC(C(=O)[O-])(C(F)(F)F)CC1	REAL300004773327	1	49	0.0	-54.94	362.38	9.21	-45.73
O=C([O-])C1(C(F)(F)F)CCN(C(=O)C[NH+]2CCC(CO)CC2)CC1	REAL300004773328	0	47	0.0	-59.98	355.62	5.43	-54.55
CC(C)[N@@H+]1CCCC(C(=O)N2CCC(C(=O)[O-])(C(F)(F)F)CC2)C1	REAL300004773547	0	49	0.0	-53.63	351.45	9.05	-44.58
CC(C)[N@H+]1CCCC(C(=O)N2CCC(C(=O)[O-])(C(F)(F)F)CC2)C1	REAL300004773547	1	49	0.0	-57.88	360.88	8.98	-48.90
C[N@@H+]1CC(C(=O)N2CCC(C(=O)[O-])(C(F)(F)F)CC2)C(C(F)(F)F)C1	REAL300004773548	0	43	0.0	-67.46	331.11	7.50	-59.96
C[N@H+]1CC(C(=O)N2CCC(C(=O)[O-])(C(F)(F)F)CC2)C(C(F)(F)F)C1	REAL300004773548	1	43	0.0	-59.52	341.62	7.78	-51.74
CC1=C(C)[NH+]=C(CCC(=O)N2CCC(C(=O)[O-])(C(F)(F)F)CC2)N1	REAL300004773573	1	44	0.0	-56.77	352.26	7.59	-49.18
C[NH+](C)CCC1=CC=CC(C(=O)N2CCC(C(=O)[O-])(C(F)(F)F)CC2)=C1	REAL300004774048	0	49	0.0	-69.20	378.21	10.15	-59.05
C[NH+](C)CCOC1=CC=C(C(=O)N2CCC(C(=O)[O-])(C(F)(F)F)CC2)C=C1	REAL300004774055	0	50	0.0	-68.47	389.61	9.22	-59.25
C[NH+](C)[C@H]1C[C@H](C(=O)N2CCC(C(=O)[O-])(C(F)(F)F)CC2)C1	REAL300004774190	0	43	0.0	-63.52	326.01	7.84	-55.68
C[NH+](C)[C@H]1CC[C@@H](C(=O)N2CCC(C(=O)[O-])(C(F)(F)F)CC2)CC1	REAL300004774194	0	49	0.0	-56.43	350.68	8.72	-47.71
CC(C)C[N@@H+]1CCCC(C(=O)N2CCC(C(=O)[O-])(C(F)(F)F)CC2)C1	REAL300004774259	0	52	0.0	-54.93	370.98	9.92	-45.01
CC(C)C[N@H+]1CCCC(C(=O)N2CCC(C(=O)[O-])(C(F)(F)F)CC2)C1	REAL300004774259	1	52	0.0	-54.93	370.98	9.92	-45.01
CC[N@@H+]1CCCC(C(=O)N2CCC(C(=O)[O-])(C(F)(F)F)CC2)C1	REAL300004774260	0	46	0.0	-59.17	335.81	8.59	-50.58
CC[N@H+]1CCCC(C(=O)N2CCC(C(=O)[O-])(C(F)(F)F)CC2)C1	REAL300004774260	1	46	0.0	-59.17	335.81	8.59	-50.58
C[N@@H+]1CCCC(C(=O)N2CCC(C(=O)[O-])(C(F)(F)F)CC2)C1	REAL300004774265	0	43	0.0	-54.39	318.18	7.94	-46.45
C[N@H+]1CCCC(C(=O)N2CCC(C(=O)[O-])(C(F)(F)F)CC2)C1	REAL300004774265	1	43	0.0	-54.39	318.18	7.94	-46.45
CN(C)CC1=CC=C(C(=O)N2CCC(C(=O)[O-])(C(F)(F)F)CC2)O1	REAL300004774267	0	43	0.0	-66.29	343.32	7.97	-58.32
C[NH+](C)CC1=CC=C(C(=O)N2CCC(C(=O)[O-])(C(F)(F)F)CC2)O1	REAL300004774267	1	43	0.0	-66.29	343.32	7.97	-58.32
C[N@@H+]1CCCC(C(C)(C)C(=O)N2CCC(C(=O)[O-])(C(F)(F)F)CC2)C1	REAL300004774273	0	52	0.0	-66.16	358.06	8.32	-57.84
C[N@H+]1CCCC(C(C)(C)C(=O)N2CCC(C(=O)[O-])(C(F)(F)F)CC2)C1	REAL300004774273	1	52	0.0	-66.16	358.06	8.32	-57.84
O=C([O-])C1(C(F)(F)F)CCN(C(=O)C23CC(C2)C[N@@H+]3C2CC2)CC1	REAL300004774276	0	45	0.0	-51.18	335.02	9.57	-41.61
O=C([O-])C1CCC[N@H+](CC(=O)N2C[C@@H](C3CC3)C[C@H]2C2CC2)C1	REAL300004774474	0	51	0.0	-46.69	370.75	11.01	-35.68
O=C([O-])C1CCC[N@@H+](CC(=O)N2C[C@@H](C3CC3)C[C@H]2C2CC2)C1	REAL300004774474	1	51	0.0	-46.69	370.75	11.01	-35.68
CC1(C)CC(C2=CC=CC=C2)CN1C(=O)C[N@@H+]1CCCC(C(=O)[O-])C1	REAL300004774575	0	53	0.0	-46.86	392.61	11.54	-35.32
CC1(C)CC(C2=CC=CC=C2)CN1C(=O)C[N@H+]1CCCC(C(=O)[O-])C1	REAL300004774575	1	53	0.0	-46.86	392.61	11.54	-35.32
CC1CC2=CC(NC(=O)C[N@@H+]3CCCC(C(=O)[O-])C3)=CC=C2O1	REAL300004774672	0	45	0.0	-53.11	341.60	7.91	-45.20
CC1=NOC(CC2=CC=C(NC(=O)C[N@@H+]3CCCC(C(=O)[O-])C3)C=C2)=N1	REAL300004774795	0	48	0.0	-54.67	385.26	7.34	-47.33
O=C([O-])C1CCC[N@H+](CC(=O)NCC2=CN(CCF)N=C2)C1	REAL300004774890	0	43	0.0	-49.55	341.43	6.20	-43.35
CC(NC(=O)C1CC[NH+](CC2=CC=CC=C2)CC1)C1(C(=O)[O-])CCOCC1	REAL300004776140	0	57	0.0	-59.94	414.17	9.35	-50.59
CC(NC(=O)C1CCC[N@@H+]1CC1=CC=CC=C1)C1(C(=O)[O-])CCOCC1	REAL300004776830	0	54	0.0	-47.19	396.59	8.76	-38.43
CC(NC(=O)C1CCC[N@H+]1CC1=CC=CC=C1)C1(C(=O)[O-])CCOCC1	REAL300004776830	1	54	0.0	-45.97	396.22	8.86	-37.11
CC(NC(=O)C1CCC[N@@H+]1CC1=CC=C(Cl)C=C1)C1(C(=O)[O-])CCOCC1	REAL300004777668	1	54	0.0	-51.21	415.11	9.35	-41.86
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CC(NC(=O)C1CC[NH+](C2CC2)CC1)C1(C(=O)[O-])CCOCC1	REAL300004777752	0	51	0.0	-54.05	362.49	6.98	-47.07
CC(NC(=O)C1CCC[N@@H+]1C1CC1)C1(C(=O)[O-])CCOCC1	REAL300004777781	0	48	0.0	-49.65	350.22	6.49	-43.16
CC(NC(=O)C1CCC[N@H+]1C1CC1)C1(C(=O)[O-])CCOCC1	REAL300004777781	1	48	0.0	-51.41	345.25	6.33	-45.08
CC1=[NH+]C=C2CCC(C(=O)NC(C)C3(C(=O)[O-])CCOCC3)CN21	REAL300004777787	1	49	0.0	-50.11	360.73	6.86	-43.25
CC(NC(=O)C(C[NH+]1CCCC1)C1=CC=CC=C1)C1(C(=O)[O-])CCOCC1	REAL300004777788	0	57	0.0	-50.67	407.64	8.75	-41.92
CC1=NC(C[NH+]2CCC(C(=O)NC(C)C3(C(=O)[O-])CCOCC3)CC2)=CS1	REAL300004777866	1	56	0.0	-59.04	421.19	7.37	-51.67
CC(NC(=O)C(C)N1CC[NH+](C)CC1)C1(C(=O)[O-])CCOCC1	REAL300004777867	1	52	0.0	-59.26	364.01	3.94	-55.32
CC(NC(=O)CCC1=CC=C(OCC[NH+](C)C)C=C1)C1(C(=O)[O-])CCOCC1	REAL300004777953	0	60	0.0	-64.42	446.92	8.83	-55.59
CC(NC(=O)C1(C)CC[NH+](CC2=CC=CC=C2)CC1)C1(C(=O)[O-])CCOCC1	REAL300004777965	0	60	0.0	-56.03	426.82	9.77	-46.26
CC(NC(=O)C1=CN2C=[NH+]C=C2C=C1)C1(C(=O)[O-])CCOCC1	REAL300004778023	0	42	0.0	-59.04	323.24	7.63	-51.41
CC(NC(=O)C1(C[NH+](C)C)CCCCC1)C1(C(=O)[O-])CCOCC1	REAL300004778056	0	56	0.0	-68.84	369.72	7.37	-61.47
CC(NC(=O)CC[N@H+](C)C1CCCCC1)C1(C(=O)[O-])CCOCC1	REAL300004778061	0	56	0.0	-53.82	391.49	7.71	-46.11
CC(NC(=O)CC[N@@H+](C)C1CCCCC1)C1(C(=O)[O-])CCOCC1	REAL300004778061	1	56	0.0	-54.03	391.49	7.72	-46.31
CC(NC(=O)C1CCCC[N@@H+]1CC1=CC=C(F)C=C1)C1(C(=O)[O-])CCOCC1	REAL300004778080	1	57	0.0	-47.76	417.96	9.35	-38.41
CC(NC(=O)C1CCCC[N@H+]1CC1=CC=C(F)C=C1)C1(C(=O)[O-])CCOCC1	REAL300004778080	1	57	0.0	-46.35	417.33	9.41	-36.94
CC(NC(=O)C1CCC[N@@H+]1CC1=CC=C(F)C=C1)C1(C(=O)[O-])CCOCC1	REAL300004778081	1	54	0.0	-52.04	404.79	8.90	-43.14
CC(NC(=O)C1CCC[N@H+]1CC1=CC=C(F)C=C1)C1(C(=O)[O-])CCOCC1	REAL300004778081	1	54	0.0	-52.74	404.61	8.87	-43.87
CC(NC(=O)C1=CC=C(NC2=CC=[NH+]C=C2)C=C1)C1(C(=O)[O-])CCOCC1	REAL300004778136	0	50	0.0	-69.76	382.45	6.60	-63.16
CC(NC(=O)C1CCCC[N@@H+]1C1CCCC1)C1(C(=O)[O-])CCOCC1	REAL300004778160	0	57	0.0	-45.68	384.92	7.93	-37.75
CC(NC(=O)C1CCCC[N@H+]1C1CCCC1)C1(C(=O)[O-])CCOCC1	REAL300004778160	1	57	0.0	-48.39	389.64	7.82	-40.57
CC(NC(=O)C1CCC([NH+]2CCOCC2)CC1)C1(C(=O)[O-])CCOCC1	REAL300004778161	0	58	0.0	-61.03	404.80	6.40	-54.63
CC1=[NH+]C=CN1CCCC(=O)NC(C)C1(C(=O)[O-])CCOCC1	REAL300004778191	1	48	0.0	-54.12	364.04	7.03	-47.09
CC(NC(=O)CCCC[NH+]1CCOCC1)C1(C(=O)[O-])CCOCC1	REAL300004778192	1	54	0.0	-61.42	391.34	5.71	-55.71
CC[N@H+](CC1=CC=C(C(=O)NC(C)C2(C(=O)[O-])CCOCC2)C=C1)C(C)C	REAL300004778194	0	59	0.0	-61.43	416.24	9.07	-52.36
CC[N@@H+](CC1=CC=C(C(=O)NC(C)C2(C(=O)[O-])CCOCC2)C=C1)C(C)C	REAL300004778194	1	59	0.0	-62.29	410.85	8.81	-53.48
CC(NC(=O)C1CC[N@H+](CC2=CC=CC=C2)C1)C1(C(=O)[O-])CCOCC1	REAL300004778229	0	54	0.0	-58.67	395.93	8.34	-50.33
CC(NC(=O)C1CC[N@@H+](CC2=CC=CC=C2)C1)C1(C(=O)[O-])CCOCC1	REAL300004778229	1	54	0.0	-60.43	397.62	8.42	-52.01
CC(NC(=O)C1CC[NH+](C2CCSC2)CC1)C1(C(=O)[O-])CCOCC1	REAL300004778230	0	55	0.0	-61.00	396.83	8.00	-53.00
CC(NC(=O)C(C1=CC=CC=C1)N1CC[NH+](C)CC1)C1(C(=O)[O-])CCOCC1	REAL300004778258	1	59	0.0	-59.86	426.20	7.28	-52.58
CC(NC(=O)CC1([NH+]2CCOCC2)CCCC1)C1(C(=O)[O-])CCOCC1	REAL300004778259	0	58	0.0	-59.20	389.52	5.79	-53.41
CCC(C(=O)NC(C)C1(C(=O)[O-])CCOCC1)[NH+](CC)CC	REAL300004778263	0	52	0.0	-44.85	359.26	6.44	-38.41
CC(NC(=O)C(C)[N@H+](C)CC1=CC=CC=C1)C1(C(=O)[O-])CCOCC1	REAL300004778265	0	53	0.0	-48.36	387.05	8.14	-40.22
CC(NC(=O)C(C)[N@@H+](C)CC1=CC=CC=C1)C1(C(=O)[O-])CCOCC1	REAL300004778265	1	53	0.0	-49.04	387.99	8.12	-40.92
CC(NC(=O)C1CCC[N@H+](CCC2=CC=CC=C2)C1)C1(C(=O)[O-])CCOCC1	REAL300004778275	0	60	0.0	-53.62	430.50	10.38	-43.24
CC(NC(=O)C1CCC[N@@H+](CCC2=CC=CC=C2)C1)C1(C(=O)[O-])CCOCC1	REAL300004778275	1	60	0.0	-54.48	430.42	10.39	-44.09
CC(NC(=O)C1=CC=C(C[NH+](C)C)N=C1)C1(C(=O)[O-])CCOCC1	REAL300004778299	0	49	0.0	-63.63	367.00	6.15	-57.48
CCC[NH+](CCC)CCCC(=O)NC(C)C1(C(=O)[O-])CCOCC1	REAL300004778308	0	58	0.0	-56.62	415.72	8.34	-48.28
CC(NC(=O)C(C1=CC=CC=C1)[NH+]1CCC(O)CC1)C1(C(=O)[O-])CCOCC1	REAL300004778309	1	58	0.0	-46.62	421.49	5.91	-40.71
CC[N@H+](C)C(C(=O)NC(C)C1(C(=O)[O-])CCOCC1)C1=CC=CC=C1	REAL300004778310	0	53	0.0	-48.83	380.66	8.11	-40.72
CC[N@@H+](C)C(C(=O)NC(C)C1(C(=O)[O-])CCOCC1)C1=CC=CC=C1	REAL300004778310	1	53	0.0	-46.56	376.26	7.96	-38.60
CC(NC(=O)C1C[N@H+](C)CCO1)C1(C(=O)[O-])CCOCC1	REAL300004778312	1	45	0.0	-59.69	330.15	4.43	-55.26
CC(NC(=O)C1C[N@@H+](C)CCO1)C1(C(=O)[O-])CCOCC1	REAL300004778312	1	45	0.0	-57.38	330.47	4.57	-52.81
CC[NH+](CC)C(C(=O)NC(C)C1(C(=O)[O-])CCOCC1)C1=CC=CC=C1	REAL300004778315	0	56	0.0	-46.82	394.04	8.32	-38.50
CC(C)C1=[NH+]C=CN1CC(=O)NC(C)C1(C(=O)[O-])CCOCC1	REAL300004778323	1	48	0.0	-47.16	358.84	6.87	-40.29
CC(NC(=O)C(C1=CC=C(Cl)C=C1)[NH+](C)C)C1(C(=O)[O-])CCOCC1	REAL300004778327	1	50	0.0	-48.65	384.54	8.14	-40.51
CC(NC(=O)C1=CC=C(C[NH+]2CCCC2)C=C1)C1(C(=O)[O-])CCOCC1	REAL300004778340	0	54	0.0	-65.35	396.04	8.77	-56.58
CC(NC(=O)C1=CC=CC(C[NH+]2CCCCC2)=C1)C1(C(=O)[O-])CCOCC1	REAL300004778347	0	57	0.0	-64.02	412.79	9.47	-54.55
CCN1CCC([NH+]2CCC(C(=O)NC(C)C3(C(=O)[O-])CCOCC3)CC2)CC1	REAL300004778353	0	65	0.0	-56.04	446.85	6.93	-49.11
CC(NC(=O)CCCC[NH+](C)C)C1(C(=O)[O-])CCOCC1	REAL300004778365	0	49	0.0	-60.05	358.44	6.26	-53.79
CC(C)C(C(=O)NC(C)C1(C(=O)[O-])CCOCC1)[NH+](C)C	REAL300004778373	0	49	0.0	-49.33	338.47	6.17	-43.16
CC(NC(=O)CC1C[N@H+](CC2=CC=CC=C2)CCO1)C1(C(=O)[O-])CCOCC1	REAL300004778375	1	58	0.0	-68.35	420.33	8.45	-59.90
CC(NC(=O)CC1C[N@@H+](CC2=CC=CC=C2)CCO1)C1(C(=O)[O-])CCOCC1	REAL300004778375	1	58	0.0	-62.76	427.43	8.65	-54.11
CC(NC(=O)C1CCCC[N@@H+]1CC1=CC=CC=C1)C1(C(=O)[O-])CCOCC1	REAL300004778387	0	57	0.0	-44.35	411.84	9.28	-35.07
CC(NC(=O)C1CCCC[N@H+]1CC1=CC=CC=C1)C1(C(=O)[O-])CCOCC1	REAL300004778387	1	57	0.0	-48.12	401.98	8.94	-39.18
CC1=C(C(=O)NC(C)C2(C(=O)[O-])CCOCC2)C=NN1C1=CC=[NH+]C=C1	REAL300004778389	1	48	0.0	-69.20	368.63	5.99	-63.21
CC(NC(=O)C1=CC=C(C[NH+]2CCCCC2)C=C1)C1(C(=O)[O-])CCOCC1	REAL300004778397	0	57	0.0	-64.98	412.78	9.48	-55.50
CC(NC(=O)C1=NOC(C[NH+]2CCCC2)=C1)C1(C(=O)[O-])CCOCC1	REAL300004778410	1	50	0.0	-71.86	376.18	6.07	-65.79
CC(NC(=O)C1=CC=C(CC[NH+](C)C)C=C1)C1(C(=O)[O-])CCOCC1	REAL300004778411	0	53	0.0	-68.75	393.71	8.46	-60.29
CNC1=[NH+]C(C)=CC=C1C(=O)NC(C)C1(C(=O)[O-])CCOCC1	REAL300004778423	1	46	0.0	-50.94	341.30	5.10	-45.84
CC(NC(=O)C1C[N@H+](CC2=CC=CC=C2)CCO1)C1(C(=O)[O-])CCOCC1	REAL300004778424	1	55	0.0	-48.80	400.00	7.97	-40.83
CC(NC(=O)C1C[N@@H+](CC2=CC=CC=C2)CCO1)C1(C(=O)[O-])CCOCC1	REAL300004778424	1	55	0.0	-47.90	400.12	7.98	-39.92
CC(NC(=O)C(C)[NH+]1CCSCC1)C1(C(=O)[O-])CCOCC1	REAL300004778481	1	48	0.0	-56.79	347.12	5.75	-51.04
CC(NC(=O)C[N@H+](C)CC(C)(C)C)C1(C(=O)[O-])CCOCC1	REAL300004778487	0	52	0.0	-48.59	363.32	6.63	-41.96
CC(NC(=O)C[N@@H+](C)CC(C)(C)C)C1(C(=O)[O-])CCOCC1	REAL300004778487	1	52	0.0	-48.72	361.59	6.52	-42.20
CC(NC(=O)C[N@H+](C)CCC1=CC=CC=C1)C1(C(=O)[O-])CCOCC1	REAL300004778489	0	53	0.0	-53.35	392.21	8.56	-44.79
CC(NC(=O)C[N@@H+](C)CCC1=CC=CC=C1)C1(C(=O)[O-])CCOCC1	REAL300004778489	1	53	0.0	-53.19	392.20	8.57	-44.62
COCCOCC[N@H+](C)CCC(=O)NC(C)C1(C(=O)[O-])CCOCC1	REAL300004778490	0	57	0.0	-55.31	421.13	4.71	-50.60
COCCOCC[N@@H+](C)CCC(=O)NC(C)C1(C(=O)[O-])CCOCC1	REAL300004778490	1	57	0.0	-55.68	421.27	4.75	-50.93
CC(NC(=O)CC1(O)CCC[N@H+](C)C1)C1(C(=O)[O-])CCOCC1	REAL300004778494	0	51	0.0	-52.76	363.13	4.33	-48.43
CC(NC(=O)CC1(O)CCC[N@@H+](C)C1)C1(C(=O)[O-])CCOCC1	REAL300004778494	1	51	0.0	-52.55	353.69	4.24	-48.31
CC(NC(=O)C1CCCC[N@@H+]1CC1=CC=NC=C1)C1(C(=O)[O-])CCOCC1	REAL300004778511	1	56	0.0	-48.11	406.81	7.53	-40.58
CC(NC(=O)C1CCCC[N@H+]1CC1=CC=NC=C1)C1(C(=O)[O-])CCOCC1	REAL300004778511	1	56	0.0	-50.35	396.51	7.44	-42.91
CC(NC(=O)C1CCCC[N@@H+]1CC1=CC=CN=C1)C1(C(=O)[O-])CCOCC1	REAL300004778512	1	56	0.0	-50.26	406.39	7.34	-42.92
CC(NC(=O)C1CCCC[N@H+]1CC1=CC=CN=C1)C1(C(=O)[O-])CCOCC1	REAL300004778512	1	56	0.0	-50.77	406.37	7.54	-43.23
CCCCCC[N@H+](C)CC(=O)NC(C)C1(C(=O)[O-])CCOCC1	REAL300004778514	0	55	0.0	-50.62	396.81	7.89	-42.73
CCCCCC[N@@H+](C)CC(=O)NC(C)C1(C(=O)[O-])CCOCC1	REAL300004778514	1	55	0.0	-50.74	396.80	7.88	-42.86
CC(NC(=O)C12CCC[NH+]1CCC2)C1(C(=O)[O-])CCOCC1	REAL300004778524	0	48	0.0	-48.16	337.45	5.98	-42.18
CC(NC(=O)C1=CC2=C[NH+]=CN2C=C1)C1(C(=O)[O-])CCOCC1	REAL300004778532	1	42	0.0	-61.21	323.51	7.64	-53.57
CC(NC(=O)C[N@H+](C)C1CCSC1)C1(C(=O)[O-])CCOCC1	REAL300004778550	0	48	0.0	-55.20	347.41	6.36	-48.84
CC(NC(=O)C[N@@H+](C)C1CCSC1)C1(C(=O)[O-])CCOCC1	REAL300004778550	1	48	0.0	-53.35	352.28	6.38	-46.97
CC(C)[NH+]1CCN(CCC(=O)NC(C)C2(C(=O)[O-])CCOCC2)CC1	REAL300004778565	0	58	0.0	-57.52	403.31	4.92	-52.60
CC(C)N1CC[NH+](CCC(=O)NC(C)C2(C(=O)[O-])CCOCC2)CC1	REAL300004778565	1	58	0.0	-53.76	404.92	5.10	-48.66
CC(C)[NH+]1CCN(CCCC(=O)NC(C)C2(C(=O)[O-])CCOCC2)CC1	REAL300004778566	0	61	0.0	-58.39	429.93	6.10	-52.29
CC(C)N1CC[NH+](CCCC(=O)NC(C)C2(C(=O)[O-])CCOCC2)CC1	REAL300004778566	1	61	0.0	-57.33	426.74	5.94	-51.39
CC(NC(=O)C1CCCC2CCC[N@@H+]21)C1(C(=O)[O-])CCOCC1	REAL300004778567	0	51	0.0	-44.95	352.60	6.97	-37.98
CC(NC(=O)C1CCCC2CCC[N@H+]21)C1(C(=O)[O-])CCOCC1	REAL300004778567	1	51	0.0	-44.48	357.66	6.96	-37.52
CC(NC(=O)C1=CN(CC[NH+](C)C)N=C1)C1(C(=O)[O-])CCOCC1	REAL300004778569	0	50	0.0	-68.45	377.39	5.62	-62.83
CC(NC(=O)CC[NH+]1CCN(C2=CC=CC=C2)CC1)C1(C(=O)[O-])CCOCC1	REAL300004778578	0	59	0.0	-58.04	425.87	7.46	-50.58
CC(NC(=O)C1CCC[N@H+](CC2=CC=CN=C2)C1)C1(C(=O)[O-])CCOCC1	REAL300004778581	0	56	0.0	-61.26	402.61	7.60	-53.66
CC(NC(=O)C1CCC[N@@H+](CC2=CC=CN=C2)C1)C1(C(=O)[O-])CCOCC1	REAL300004778581	1	56	0.0	-57.90	402.86	7.75	-50.15
CC(NC(=O)C(C)[N@@H+]1CCC2=CC=CC=C2C1)C1(C(=O)[O-])CCOCC1	REAL300004778586	1	54	0.0	-46.21	382.62	8.65	-37.56
CC(NC(=O)C(C)[N@H+]1CCC2=CC=CC=C2C1)C1(C(=O)[O-])CCOCC1	REAL300004778586	1	54	0.0	-49.11	388.17	8.69	-40.42
CCCC(C(=O)NC(C)C1(C(=O)[O-])CCOCC1)[NH+](C)C	REAL300004778609	0	49	0.0	-49.92	345.11	5.91	-44.01
CC(NC(=O)CC1CC[N@H+](CC2=CC=CC=C2)C1)C1(C(=O)[O-])CCOCC1	REAL300004778611	0	57	0.0	-60.45	418.58	9.32	-51.13
CC(NC(=O)CC1CC[N@@H+](CC2=CC=CC=C2)C1)C1(C(=O)[O-])CCOCC1	REAL300004778611	1	57	0.0	-60.02	418.68	9.34	-50.68
CC(NC(=O)C1=NN(CC[NH+](C)C)C=C1)C1(C(=O)[O-])CCOCC1	REAL300004778626	0	50	0.0	-75.29	377.46	5.49	-69.80
CC(NC(=O)C1=CC=NN1CC[NH+](C)C)C1(C(=O)[O-])CCOCC1	REAL300004778627	0	50	0.0	-54.62	371.37	5.54	-49.08
CCC1=[NH+]C=CN1C(C)CC(=O)NC(C)C1(C(=O)[O-])CCOCC1	REAL300004778633	1	51	0.0	-49.59	379.02	7.34	-42.25
CC[C@@H]1[C@@H](C(=O)NC(C)C2(C(=O)[O-])CCOCC2)CC[N@@H+]1C	REAL300004778636	0	50	0.0	-56.43	347.28	5.91	-50.52
CC[C@@H]1[C@@H](C(=O)NC(C)C2(C(=O)[O-])CCOCC2)CC[N@H+]1C	REAL300004778636	1	50	0.0	-54.82	359.02	6.37	-48.45
C#CC[N@H+]1CCC[C@H]1C(=O)NC(C)C1(C(=O)[O-])CCOCC1	REAL300004778640	1	46	0.0	-52.16	338.67	5.77	-46.39
C#CC[N@@H+]1CCC[C@H]1C(=O)NC(C)C1(C(=O)[O-])CCOCC1	REAL300004778640	1	46	0.0	-46.94	345.60	6.40	-40.54
CC(NC(=O)C1C[N@H+](C)CC(C)O1)C1(C(=O)[O-])CCOCC1	REAL300004778648	1	48	0.0	-69.86	344.14	4.71	-65.15
CC(NC(=O)C1C[N@@H+](C)CC(C)O1)C1(C(=O)[O-])CCOCC1	REAL300004778648	1	48	0.0	-60.30	344.10	4.73	-55.57
CC(NC(=O)C1CCC[N@H+](CC2=CC=CC(F)=C2)C1)C1(C(=O)[O-])CCOCC1	REAL300004778654	0	57	0.0	-62.92	420.33	9.22	-53.70
CC(NC(=O)C1CCC[N@@H+](CC2=CC=CC(F)=C2)C1)C1(C(=O)[O-])CCOCC1	REAL300004778654	1	57	0.0	-55.15	414.35	9.58	-45.57
CC(NC(=O)C1CCC[N@@H+]1CC1=CC=CC=N1)C1(C(=O)[O-])CCOCC1	REAL300004778655	1	53	0.0	-46.41	392.17	7.11	-39.30
CC(NC(=O)C1CCC[N@H+]1CC1=CC=CC=N1)C1(C(=O)[O-])CCOCC1	REAL300004778655	1	53	0.0	-48.81	391.82	7.04	-41.77
CC(C[NH+]1CCOCC1)C(=O)NC(C)C1(C(=O)[O-])CCOCC1	REAL300004778660	0	51	0.0	-55.14	364.38	4.85	-50.29
CC(NC(=O)CC[NH+]1CCN(C2=CC=CC=N2)CC1)C1(C(=O)[O-])CCOCC1	REAL300004778661	0	58	0.0	-58.26	423.63	6.88	-51.38
CC(NC(=O)C[NH+]1CCC(C)CC1)C1(C(=O)[O-])CCOCC1	REAL300004778671	0	50	0.0	-49.01	356.08	6.62	-42.39
CC[N@@H+]1CCOC(C(=O)NC(C)C2(C(=O)[O-])CCOCC2)C1	REAL300004778686	1	48	0.0	-62.89	340.85	4.90	-57.99
CC[N@H+]1CCOC(C(=O)NC(C)C2(C(=O)[O-])CCOCC2)C1	REAL300004778686	1	48	0.0	-66.42	347.96	5.07	-61.35
CC(NC(=O)C1CC[NH+](CC2=NC=CN2C)CC1)C1(C(=O)[O-])CCOCC1	REAL300004778725	1	57	0.0	-62.25	414.89	7.68	-54.57
CC(NC(=O)C1CC[N@@H+](C2CCCCC2)C1)C1(C(=O)[O-])CCOCC1	REAL300004778726	0	57	0.0	-53.63	399.78	8.04	-45.59
CC(NC(=O)C1CC[N@H+](C2CCCCC2)C1)C1(C(=O)[O-])CCOCC1	REAL300004778726	1	57	0.0	-57.63	399.34	7.86	-49.77
CC(NC(=O)CCC1CCC[N@@H+]1C)C1(C(=O)[O-])CCOCC1	REAL300004778733	0	50	0.0	-56.82	354.83	6.14	-50.68
CC(NC(=O)CCC1CCC[N@H+]1C)C1(C(=O)[O-])CCOCC1	REAL300004778733	1	50	0.0	-62.81	360.16	6.47	-56.34
CC(NC(=O)C12CCC[NH+](CCC1)C2)C1(C(=O)[O-])CCOCC1	REAL300004778745	0	51	0.0	-63.99	350.17	6.17	-57.82
CC(NC(=O)C1(C)CC(O)C[N@@H+]1C)C1(C(=O)[O-])CCOCC1	REAL300004778749	0	48	0.0	-53.14	336.27	2.29	-50.85
CC(NC(=O)C1(C)CC(O)C[N@H+]1C)C1(C(=O)[O-])CCOCC1	REAL300004778749	1	48	0.0	-48.97	335.76	2.17	-46.80
CC(NC(=O)C1CCC2CCCC[N@@H+]21)C1(C(=O)[O-])CCOCC1	REAL300004778750	0	51	0.0	-53.11	353.50	6.45	-46.66
CC(NC(=O)C1CCC2CCCC[N@H+]21)C1(C(=O)[O-])CCOCC1	REAL300004778750	1	51	0.0	-48.42	353.69	6.44	-41.98
CC(NC(=O)C(C)(C)C[NH+]1CCOCC1)C1(C(=O)[O-])CCOCC1	REAL300004778758	0	54	0.0	-54.77	373.46	5.18	-49.59
CC(NC(=O)C1CC[N@H+](C)CC1C1=CN(C)N=C1)C1(C(=O)[O-])CCOCC1	REAL300004778763	0	57	0.0	-62.70	409.49	6.50	-56.20
CC(NC(=O)C1CC[N@@H+](C)CC1C1=CN(C)N=C1)C1(C(=O)[O-])CCOCC1	REAL300004778763	1	57	0.0	-65.39	409.51	6.50	-58.89
CC(NC(=O)C1=CC=CC(CN2CC[NH+](C)CC2)=C1)C1(C(=O)[O-])CCOCC1	REAL300004778767	0	59	0.0	-64.45	429.90	7.04	-57.41
CC(NC(=O)C1=CC=C(CN2CC[NH+](C)CC2)C=C1)C1(C(=O)[O-])CCOCC1	REAL300004778768	0	59	0.0	-62.53	428.97	6.86	-55.67
CC(NC(=O)C1=CC=C(C[NH+]2CCN(C)CC2)C=C1)C1(C(=O)[O-])CCOCC1	REAL300004778768	1	59	0.0	-65.66	429.31	6.92	-58.74
CC[NH+](CC)CCOC1=CC=C(C(=O)NC(C)C2(C(=O)[O-])CCOCC2)C=C1	REAL300004778769	0	60	0.0	-63.00	436.19	8.73	-54.27
CC(C)[NH+]1CCC(C(=O)NC(C)C2(C(=O)[O-])CCOCC2)CC1	REAL300004778777	0	53	0.0	-53.98	371.98	6.97	-47.01
CC(NC(=O)C12CC[N@H+](C1)CCC2)C1(C(=O)[O-])CCOCC1	REAL300004778864	0	48	0.0	-67.82	334.71	5.19	-62.63
CC(NC(=O)C12CC[N@@H+](C1)CCC2)C1(C(=O)[O-])CCOCC1	REAL300004778864	1	48	0.0	-63.79	334.49	5.20	-58.59
CC(NC(=O)C[NH+]1C(C)CCC1C)C1(C(=O)[O-])CCOCC1	REAL300004778917	0	50	0.0	-49.54	349.95	5.85	-43.69
CC(NC(=O)C1=CC=CC(C[NH+](C)C)=C1)C1(C(=O)[O-])CCOCC1	REAL300004778918	0	50	0.0	-65.27	371.23	7.62	-57.65
CC(NC(=O)C1CCC[N@H+](CC2=CC=CC=C2)C1)C1(C(=O)[O-])CCOCC1	REAL300004778919	0	57	0.0	-52.88	405.14	9.60	-43.28
CC(NC(=O)C1CCC[N@@H+](CC2=CC=CC=C2)C1)C1(C(=O)[O-])CCOCC1	REAL300004778919	1	57	0.0	-51.95	407.16	9.58	-42.37
C#CC[NH+]1CCC(C(=O)NC(C)C2(C(=O)[O-])CCOCC2)CC1	REAL300004778990	0	49	0.0	-58.60	362.85	6.98	-51.62
CCC[N@@H+]1CCCCC1C(=O)NC(C)C1(C(=O)[O-])CCOCC1	REAL300004778992	0	53	0.0	-46.86	374.33	7.11	-39.75
CCC[N@H+]1CCCCC1C(=O)NC(C)C1(C(=O)[O-])CCOCC1	REAL300004778992	1	53	0.0	-48.71	364.94	6.94	-41.77
CC(NC(=O)C1=CC=CC=C1C[NH+](C)C)C1(C(=O)[O-])CCOCC1	REAL300004778993	0	50	0.0	-51.29	364.00	7.83	-43.46
CC[NH+]1CCN(CCC(=O)NC(C)C2(C(=O)[O-])CCOCC2)CC1	REAL300004778995	0	55	0.0	-58.78	390.52	4.64	-54.14
CCN1CC[NH+](CCC(=O)NC(C)C2(C(=O)[O-])CCOCC2)CC1	REAL300004778995	1	55	0.0	-53.91	391.68	4.78	-49.13
CC(C)C(C(=O)NC(C)C1(C(=O)[O-])CCOCC1)[NH+]1CCCCC1	REAL300004778997	0	56	0.0	-53.85	381.88	7.80	-46.05
CC(NC(=O)C(C1=CC=CC=C1)[NH+](C)C)C1(C(=O)[O-])CCOCC1	REAL300004778998	1	50	0.0	-46.66	367.79	7.62	-39.04
CC(NC(=O)C1(O)CC[N@H+](CC2=CC=CC=C2)C1)C1(C(=O)[O-])CCOCC1	REAL300004779002	0	55	0.0	-52.03	406.81	5.59	-46.44
CC(NC(=O)C1(O)CC[N@@H+](CC2=CC=CC=C2)C1)C1(C(=O)[O-])CCOCC1	REAL300004779002	1	55	0.0	-52.98	406.28	5.54	-47.44
CC(C)C1=[NH+]C=CN1CCC(=O)NC(C)C1(C(=O)[O-])CCOCC1	REAL300004779008	1	51	0.0	-49.52	378.48	7.28	-42.24
CC(NC(=O)C1=C(C[NH+](C)C)C2=CC=CC=C2O1)C1(C(=O)[O-])CCOCC1	REAL300004779009	0	53	0.0	-61.07	398.08	7.82	-53.25
CC(NC(=O)C1CCC[N@@H+]1C1CCCC1)C1(C(=O)[O-])CCOCC1	REAL300004779014	0	54	0.0	-54.43	362.81	6.96	-47.47
CC(NC(=O)C1CCC[N@H+]1C1CCCC1)C1(C(=O)[O-])CCOCC1	REAL300004779014	1	54	0.0	-46.30	376.40	7.53	-38.77
CC(C)C(C(=O)NC(C)C1(C(=O)[O-])CCOCC1)[NH+]1CC(C)OC(C)C1	REAL300004779044	1	60	0.0	-45.79	410.57	6.98	-38.81
CC(NC(=O)C(C)[NH+]1CCCCCC1)C1(C(=O)[O-])CCOCC1	REAL300004779045	0	53	0.0	-46.94	362.08	6.55	-40.39
CC(NC(=O)C1=CC=C2NC3=C(C[N@H+](C)CC3)C2=C1)C1(C(=O)[O-])CCOCC1	REAL300004779083	1	55	0.0	-71.31	406.26	8.02	-63.29
CC(NC(=O)C1=CC=C2NC3=C(C[N@@H+](C)CC3)C2=C1)C1(C(=O)[O-])CCOCC1	REAL300004779083	1	55	0.0	-74.86	403.42	8.13	-66.73
CC[NH+](CC)CC1=CC=C(C(=O)NC(C)C2(C(=O)[O-])CCOCC2)O1	REAL300004779136	0	53	0.0	-64.24	392.44	7.19	-57.05
CC(NC(=O)CCCC[NH+]1CCCC1)C1(C(=O)[O-])CCOCC1	REAL300004779137	0	53	0.0	-58.44	384.41	7.44	-51.00
CC1=CC=C(N2CCC(C(=O)NC(C)C3(C(=O)[O-])CCOCC3)CC2)[NH+]=C1	REAL300004779139	1	56	0.0	-54.91	407.11	7.20	-47.71
CC(NC(=O)C[N@H+](C)CC1=CC=CC=C1)C1(C(=O)[O-])CCOCC1	REAL300004779140	1	50	0.0	-52.09	369.79	7.72	-44.37
CC(NC(=O)C[N@@H+](C)CC1=CC=CC=C1)C1(C(=O)[O-])CCOCC1	REAL300004779140	1	50	0.0	-51.92	369.73	7.72	-44.20
CC(C)[C@@H](C(=O)NC(C)C1(C(=O)[O-])CCOCC1)[NH+](C)C	REAL300004779151	0	49	0.0	-51.43	342.16	6.32	-45.11
CC(NC(=O)C1=CN(C2=CC=[NH+]C=C2)N=C1)C1(C(=O)[O-])CCOCC1	REAL300004779164	1	45	0.0	-67.40	352.37	5.56	-61.84
CC(NC(=O)C1=NOC(C[NH+](C)C)=C1)C1(C(=O)[O-])CCOCC1	REAL300004779195	1	46	0.0	-73.45	350.85	4.94	-68.51
CC(NC(=O)C1C[N@H+](CC2=CC=CC=C2)CC1C)C1(C(=O)[O-])CCOCC1	REAL300004779199	0	57	0.0	-58.99	409.06	9.12	-49.87
CC(NC(=O)C1C[N@@H+](CC2=CC=CC=C2)CC1C)C1(C(=O)[O-])CCOCC1	REAL300004779199	1	57	0.0	-57.12	417.68	9.12	-48.00
CC(C)[N@@H+]1CCCC1C(=O)NC(C)C1(C(=O)[O-])CCOCC1	REAL300004779216	0	50	0.0	-45.61	340.05	6.12	-39.49
CC(C)[N@H+]1CCCC1C(=O)NC(C)C1(C(=O)[O-])CCOCC1	REAL300004779216	1	50	0.0	-44.89	340.55	6.06	-38.83
CC(NC(=O)C=CC1=CC=C(OCC[NH+](C)C)C=C1)C1(C(=O)[O-])CCOCC1	REAL300004779223	0	58	0.0	-66.87	435.57	8.58	-58.29
CC(NC(=O)COC1CC[NH+](C)CC1)C1(C(=O)[O-])CCOCC1	REAL300004779243	0	51	0.0	-62.71	373.03	6.22	-56.49
CC(NC(=O)C1=CC=C(C[NH+]2CCCCC2)O1)C1(C(=O)[O-])CCOCC1	REAL300004779248	0	54	0.0	-66.34	397.85	7.56	-58.78
CC(NC(=O)[C@H]1C[N@@H+](C(C)(C)C)C[C@@H]1C(F)(F)F)C1(C(=O)[O-])CCOCC1	REAL300004779293	0	56	0.0	-64.09	406.67	7.18	-56.91
CC(NC(=O)[C@H]1C[N@H+](C(C)(C)C)C[C@@H]1C(F)(F)F)C1(C(=O)[O-])CCOCC1	REAL300004779293	1	56	0.0	-61.69	405.85	7.21	-54.48
CCC[N@@H+]1CCCC(C(=O)NC(C)C2(C(=O)[O-])CCOCC2)C1	REAL300004779443	0	53	0.0	-57.65	373.98	7.24	-50.41
CCC[N@H+]1CCCC(C(=O)NC(C)C2(C(=O)[O-])CCOCC2)C1	REAL300004779443	1	53	0.0	-54.45	376.80	7.14	-47.31
CC(C)C[N@@H+]1CCCC1C(=O)NC(C)C1(C(=O)[O-])CCOCC1	REAL300004779476	0	53	0.0	-46.34	366.26	6.43	-39.91
CC(C)C[N@H+]1CCCC1C(=O)NC(C)C1(C(=O)[O-])CCOCC1	REAL300004779476	1	53	0.0	-45.47	366.53	6.73	-38.74
CC(NC(=O)C[NH+]1CCC(CO)CC1)C1(C(=O)[O-])CCOCC1	REAL300004779477	1	51	0.0	-50.44	366.92	3.30	-47.14
CC(NC(=O)[C@]12CC[C@H]1C[N@H+](CC1=CC=CC=C1)C2)C1(C(=O)[O-])CCOCC1	REAL300004779580	0	58	0.0	-56.19	421.57	9.59	-46.60
CC(NC(=O)[C@]12CC[C@H]1C[N@@H+](CC1=CC=CC=C1)C2)C1(C(=O)[O-])CCOCC1	REAL300004779580	1	58	0.0	-68.96	423.74	9.42	-59.54
CC(NC(=O)C1CCCC[N@@H+]1CC1=CC=CC(F)=C1)C1(C(=O)[O-])CCOCC1	REAL300004779622	1	57	0.0	-51.98	408.76	9.17	-42.81
CC(NC(=O)C1CCCC[N@H+]1CC1=CC=CC(F)=C1)C1(C(=O)[O-])CCOCC1	REAL300004779622	1	57	0.0	-57.95	417.09	9.23	-48.72
CC(C)[N@@H+]1CCCC(C(=O)NC(C)C2(C(=O)[O-])CCOCC2)C1	REAL300004779715	0	53	0.0	-50.29	365.41	6.98	-43.31
CC(C)[N@H+]1CCCC(C(=O)NC(C)C2(C(=O)[O-])CCOCC2)C1	REAL300004779715	1	53	0.0	-49.19	365.67	7.11	-42.08
CC(NC(=O)C1C[N@H+](C)CC1C(F)(F)F)C1(C(=O)[O-])CCOCC1	REAL300004779716	0	47	0.0	-55.70	357.42	5.86	-49.84
CC(NC(=O)C1C[N@@H+](C)CC1C(F)(F)F)C1(C(=O)[O-])CCOCC1	REAL300004779716	1	47	0.0	-63.02	345.16	5.51	-57.51
CC1=C(C)[NH+]=C(CCC(=O)NC(C)C2(C(=O)[O-])CCOCC2)N1	REAL300004779740	1	48	0.0	-49.76	363.31	5.41	-44.35
CC(NC(=O)C1=CC=CC(CC[NH+](C)C)=C1)C1(C(=O)[O-])CCOCC1	REAL300004780238	0	53	0.0	-67.70	393.72	8.45	-59.25
CC(NC(=O)C1=CC=C(OCC[NH+](C)C)C=C1)C1(C(=O)[O-])CCOCC1	REAL300004780246	0	54	0.0	-64.91	401.02	7.41	-57.50
CC(NC(=O)CC1CC[NH+](CC2=CC=CC=C2)CC1)C1(C(=O)[O-])CCOCC1	REAL300004780346	0	60	0.0	-64.57	432.53	9.90	-54.67
CC(NC(=O)C1=CC=C(CN2CCOC(C)C2)C=C1)C1(C(=O)[O-])CCOCC1	REAL300004780348	0	58	0.0	-66.86	418.57	7.79	-59.07
CC(NC(=O)C1=CC=C(C[N@@H+]2CCOC(C)C2)C=C1)C1(C(=O)[O-])CCOCC1	REAL300004780348	1	58	0.0	-73.85	418.34	7.63	-66.22
CC(NC(=O)C1=CC=C(C[N@H+]2CCOC(C)C2)C=C1)C1(C(=O)[O-])CCOCC1	REAL300004780348	1	58	0.0	-73.85	418.34	7.63	-66.22
CC(NC(=O)[C@H]1CC[C@@H]([NH+](C)C)CC1)C1(C(=O)[O-])CCOCC1	REAL300004780394	0	53	0.0	-49.68	359.88	6.78	-42.90
CC1=[NH+]C=C2C=CC(C(=O)NC(C)C3(C(=O)[O-])CCOCC3)=CN21	REAL300004780398	0	45	0.0	-54.24	344.66	7.40	-46.84
CC(C)C[N@@H+]1CCCC(C(=O)NC(C)C2(C(=O)[O-])CCOCC2)C1	REAL300004780462	0	56	0.0	-58.46	393.33	7.76	-50.70
CC(C)C[N@H+]1CCCC(C(=O)NC(C)C2(C(=O)[O-])CCOCC2)C1	REAL300004780462	1	56	0.0	-59.62	394.35	7.67	-51.95
CC[N@@H+]1CCCC(C(=O)NC(C)C2(C(=O)[O-])CCOCC2)C1	REAL300004780463	0	50	0.0	-51.20	348.79	6.46	-44.74
CC[N@H+]1CCCC(C(=O)NC(C)C2(C(=O)[O-])CCOCC2)C1	REAL300004780463	1	50	0.0	-59.48	355.01	6.24	-53.24
CC(NC(=O)C1=CC=C(C[NH+](C)C)O1)C1(C(=O)[O-])CCOCC1	REAL300004780469	1	47	0.0	-67.11	356.26	5.69	-61.42
CC(NC(=O)C(C)(C)C1CCC[N@H+](C)C1)C1(C(=O)[O-])CCOCC1	REAL300004780474	0	56	0.0	-61.64	383.09	7.24	-54.40
CC(NC(=O)C(C)(C)C1CCC[N@@H+](C)C1)C1(C(=O)[O-])CCOCC1	REAL300004780474	1	56	0.0	-69.33	375.18	6.63	-62.70
CC(NC(=O)C12CC(C1)C[N@H+]2C1CC1)C1(C(=O)[O-])CCOCC1	REAL300004780477	1	49	0.0	-50.01	349.16	6.88	-43.13
O=C([O-])C1=CC=CC2=C1OCCN(C(=O)C1CC[NH+](CC3=CC=CC=C3)CC1)C2	REAL300004781507	0	55	0.0	-82.76	418.59	12.64	-70.12
O=C([O-])C1=CC=CC2=C1OCCN(C(=O)C1CCC[N@@H+]1CC1=CC=CC=C1)C2	REAL300004782084	0	52	0.0	-72.60	399.52	12.05	-60.55
O=C([O-])C1=CC=CC2=C1OCCN(C(=O)C1CCC[N@H+]1CC1=CC=CC=C1)C2	REAL300004782084	1	52	0.0	-69.44	394.62	11.63	-57.81
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CC1=[NH+]C=C2CCC(C(=O)N3CCOC4=C(C=CC=C4C(=O)[O-])C3)CN21	REAL300004782971	1	47	0.0	-72.48	366.38	10.17	-62.31
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C[N@@H+]1CCCCC1C(=O)N1CCOC2=C(C=CC=C2C(=O)[O-])C1	REAL300004783052	0	45	0.0	-68.75	337.19	9.07	-59.68
C[N@H+]1CCCCC1C(=O)N1CCOC2=C(C=CC=C2C(=O)[O-])C1	REAL300004783052	1	45	0.0	-68.34	337.55	9.10	-59.24
CC(C(=O)N1CCOC2=C(C=CC=C2C(=O)[O-])C1)N1CC[NH+](C)CC1	REAL300004783053	1	50	0.0	-76.75	365.33	7.10	-69.65
C[N@@H+]1CCCC[C@H]1C(=O)N1CCOC2=C(C=CC=C2C(=O)[O-])C1	REAL300004783095	0	45	0.0	-73.67	337.18	9.06	-64.61
C[N@H+]1CCCC[C@H]1C(=O)N1CCOC2=C(C=CC=C2C(=O)[O-])C1	REAL300004783095	1	45	0.0	-75.26	324.63	8.56	-66.70
C[NH+]1CCC(C(=O)N2CCOC3=C(C=CC=C3C(=O)[O-])C2)CC1	REAL300004783182	0	45	0.0	-79.48	342.32	9.12	-70.36
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C[NH+](C)CC1(C(=O)N2CCOC3=C(C=CC=C3C(=O)[O-])C2)CCCCC1	REAL300004783248	0	54	0.0	-65.28	362.25	10.42	-54.86
C[N@H+](CCC(=O)N1CCOC2=C(C=CC=C2C(=O)[O-])C1)C1CCCCC1	REAL300004783253	0	54	0.0	-77.71	396.46	11.21	-66.50
C[N@@H+](CCC(=O)N1CCOC2=C(C=CC=C2C(=O)[O-])C1)C1CCCCC1	REAL300004783253	1	54	0.0	-78.33	396.45	11.20	-67.13
C[N@@H+]1CCCC1C(=O)N1CCOC2=C(C=CC=C2C(=O)[O-])C1	REAL300004783270	0	42	0.0	-76.13	316.51	8.10	-68.03
C[N@H+]1CCCC1C(=O)N1CCOC2=C(C=CC=C2C(=O)[O-])C1	REAL300004783270	1	42	0.0	-71.27	316.64	8.07	-63.20
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C[NH+]1CCC(C(=O)N2CCOC3=C(C=CC=C3C(=O)[O-])C2)CC1	REAL300004783327	0	45	0.0	-79.48	342.32	9.12	-70.36
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O=C([O-])C1=CC=CC2=C1OCCN(C(=O)C1CCCC[N@@H+]1C1CCCC1)C2	REAL300004783351	0	55	0.0	-71.68	385.73	11.07	-60.61
O=C([O-])C1=CC=CC2=C1OCCN(C(=O)C1CCCC[N@H+]1C1CCCC1)C2	REAL300004783351	1	55	0.0	-70.93	389.42	11.14	-59.79
O=C([O-])C1=CC=CC2=C1OCCN(C(=O)C1CCC([NH+]3CCOCC3)CC1)C2	REAL300004783352	0	56	0.0	-82.17	408.81	9.71	-72.46
CC1=[NH+]C=CN1CCCC(=O)N1CCOC2=C(C=CC=C2C(=O)[O-])C1	REAL300004783388	1	46	0.0	-73.69	368.99	10.51	-63.18
O=C([O-])C1=CC=CC2=C1OCCN(C(=O)CCCC[NH+]1CCOCC1)C2	REAL300004783389	1	52	0.0	-80.91	396.25	9.18	-71.73
CC[N@H+](CC1=CC=C(C(=O)N2CCOC3=C(C=CC=C3C(=O)[O-])C2)C=C1)C(C)C	REAL300004783392	0	57	0.0	-79.19	418.54	12.10	-67.09
CC[N@@H+](CC1=CC=C(C(=O)N2CCOC3=C(C=CC=C3C(=O)[O-])C2)C=C1)C(C)C	REAL300004783392	1	57	0.0	-79.25	413.19	11.87	-67.38
C[N@@H+]1CCC[C@@H]1C(=O)N1CCOC2=C(C=CC=C2C(=O)[O-])C1	REAL300004783395	0	42	0.0	-77.04	317.07	8.05	-68.99
C[N@H+]1CCC[C@@H]1C(=O)N1CCOC2=C(C=CC=C2C(=O)[O-])C1	REAL300004783395	1	42	0.0	-71.05	322.89	8.45	-62.60
C[NH+](C)C1(C(=O)N2CCOC3=C(C=CC=C3C(=O)[O-])C2)CC1	REAL300004783404	0	42	0.0	-76.16	317.59	7.90	-68.26
O=C([O-])C1=CC=CC2=C1OCCN(C(=O)C1CC[N@H+](CC3=CC=CC=C3)C1)C2	REAL300004783451	0	52	0.0	-79.03	399.48	11.90	-67.13
O=C([O-])C1=CC=CC2=C1OCCN(C(=O)C1CC[N@@H+](CC3=CC=CC=C3)C1)C2	REAL300004783451	1	52	0.0	-77.47	396.59	11.79	-65.68
O=C([O-])C1=CC=CC2=C1OCCN(C(=O)C1CC[NH+](C3CCSC3)CC1)C2	REAL300004783452	0	53	0.0	-84.64	401.62	11.36	-73.28
O=C([O-])C1=CC=CC2=C1OCCN(C(=O)CC1([NH+]3CCOCC3)CCCC1)C2	REAL300004783476	0	56	0.0	-77.04	394.70	9.49	-67.55
CCC(C(=O)N1CCOC2=C(C=CC=C2C(=O)[O-])C1)[NH+](CC)CC	REAL300004783480	0	50	0.0	-74.02	357.36	9.65	-64.37
CC(C(=O)N1CCOC2=C(C=CC=C2C(=O)[O-])C1)[N@H+](C)CC1=CC=CC=C1	REAL300004783482	0	51	0.0	-73.07	389.81	11.47	-61.60
CC(C(=O)N1CCOC2=C(C=CC=C2C(=O)[O-])C1)[N@@H+](C)CC1=CC=CC=C1	REAL300004783482	1	51	0.0	-71.42	390.56	11.49	-59.93
C[NH+](C)CC1=CC=C(C(=O)N2CCOC3=C(C=CC=C3C(=O)[O-])C2)C=N1	REAL300004783515	0	47	0.0	-81.09	370.82	8.79	-72.30
CCC[NH+](CCC)CCCC(=O)N1CCOC2=C(C=CC=C2C(=O)[O-])C1	REAL300004783521	0	56	0.0	-77.62	420.56	11.80	-65.82
CC[N@H+](C)C(C(=O)N1CCOC2=C(C=CC=C2C(=O)[O-])C1)C1=CC=CC=C1	REAL300004783522	0	51	0.0	-67.34	385.65	11.50	-55.84
CC[N@@H+](C)C(C(=O)N1CCOC2=C(C=CC=C2C(=O)[O-])C1)C1=CC=CC=C1	REAL300004783522	1	51	0.0	-74.16	381.44	11.46	-62.70
C[N@@H+]1CCOC(C(=O)N2CCOC3=C(C=CC=C3C(=O)[O-])C2)C1	REAL300004783524	1	43	0.0	-81.41	324.52	7.65	-73.76
C[N@H+]1CCOC(C(=O)N2CCOC3=C(C=CC=C3C(=O)[O-])C2)C1	REAL300004783524	1	43	0.0	-81.39	324.49	7.63	-73.76
CC[NH+](CC)C(C(=O)N1CCOC2=C(C=CC=C2C(=O)[O-])C1)C1=CC=CC=C1	REAL300004783526	0	54	0.0	-68.09	393.98	11.74	-56.35
CC(C)C1=[NH+]C=CN1CC(=O)N1CCOC2=C(C=CC=C2C(=O)[O-])C1	REAL300004783535	1	46	0.0	-70.16	363.67	10.30	-59.86
C[NH+](C)C(C(=O)N1CCOC2=C(C=CC=C2C(=O)[O-])C1)C1=CC=C(Cl)C=C1	REAL300004783540	1	48	0.0	-71.14	385.85	11.33	-59.81
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C[NH+](C)CCCCC(=O)N1CCOC2=C(C=CC=C2C(=O)[O-])C1	REAL300004783573	0	47	0.0	-78.95	363.36	9.73	-69.22
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CC1=C(C(=O)N2CCOC3=C(C=CC=C3C(=O)[O-])C2)C=NN1C1=CC=[NH+]C=C1	REAL300004783597	1	46	0.0	-90.54	362.26	8.85	-81.69
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O=C([O-])C1=CC=CC2=C1OCCN(C(=O)C1=NOC(C[NH+]3CCCC3)=C1)C2	REAL300004783618	1	48	0.0	-89.54	374.68	10.22	-79.32
C[NH+](C)CCC1=CC=C(C(=O)N2CCOC3=C(C=CC=C3C(=O)[O-])C2)C=C1	REAL300004783619	0	51	0.0	-83.43	397.79	11.56	-71.87
CNC1=[NH+]C(C)=CC=C1C(=O)N1CCOC2=C(C=CC=C2C(=O)[O-])C1	REAL300004783630	1	44	0.0	-68.50	348.83	8.11	-60.39
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O=C([O-])C1=CC=CC2=C1OCCN(C(=O)C1C[N@@H+](CC3=CC=CC=C3)CCO1)C2	REAL300004783632	1	53	0.0	-82.25	400.93	11.23	-71.02
CCC[N@H+](C)CC(=O)N1CCOC2=C(C=CC=C2C(=O)[O-])C1	REAL300004783641	0	44	0.0	-75.72	337.20	8.96	-66.76
CCC[N@@H+](C)CC(=O)N1CCOC2=C(C=CC=C2C(=O)[O-])C1	REAL300004783641	1	44	0.0	-75.85	337.26	8.97	-66.88
C[N@H+](CC(=O)N1CCOC2=C(C=CC=C2C(=O)[O-])C1)C1CCC1	REAL300004783663	0	45	0.0	-72.84	344.08	9.52	-63.32
C[N@@H+](CC(=O)N1CCOC2=C(C=CC=C2C(=O)[O-])C1)C1CCC1	REAL300004783663	1	45	0.0	-73.23	344.30	9.56	-63.67
CC(C(=O)N1CCOC2=C(C=CC=C2C(=O)[O-])C1)[NH+]1CCSCC1	REAL300004783687	1	46	0.0	-73.34	354.14	9.47	-63.87
C[N@H+](CC(=O)N1CCOC2=C(C=CC=C2C(=O)[O-])C1)CC(C)(C)C	REAL300004783693	0	50	0.0	-75.29	365.89	9.97	-65.32
C[N@@H+](CC(=O)N1CCOC2=C(C=CC=C2C(=O)[O-])C1)CC(C)(C)C	REAL300004783693	1	50	0.0	-75.24	367.74	10.09	-65.15
C[N@H+](CCC1=CC=CC=C1)CC(=O)N1CCOC2=C(C=CC=C2C(=O)[O-])C1	REAL300004783695	0	51	0.0	-79.70	397.20	11.99	-67.71
C[N@@H+](CCC1=CC=CC=C1)CC(=O)N1CCOC2=C(C=CC=C2C(=O)[O-])C1	REAL300004783695	1	51	0.0	-79.77	397.16	11.98	-67.79
COCCOCC[N@H+](C)CCC(=O)N1CCOC2=C(C=CC=C2C(=O)[O-])C1	REAL300004783696	0	55	0.0	-78.02	426.16	8.23	-69.79
COCCOCC[N@@H+](C)CCC(=O)N1CCOC2=C(C=CC=C2C(=O)[O-])C1	REAL300004783696	1	55	0.0	-80.08	426.23	8.25	-71.83
CC[C@@H](C(=O)N1CCOC2=C(C=CC=C2C(=O)[O-])C1)[NH+](C)C	REAL300004783700	0	44	0.0	-75.52	326.71	8.55	-66.97
C[N@@H+]1CCCC(O)(CC(=O)N2CCOC3=C(C=CC=C3C(=O)[O-])C2)C1	REAL300004783702	0	49	0.0	-76.84	365.40	8.04	-68.80
C[N@H+]1CCCC(O)(CC(=O)N2CCOC3=C(C=CC=C3C(=O)[O-])C2)C1	REAL300004783702	1	49	0.0	-77.68	355.75	7.86	-69.82
O=C([O-])C1=CC=CC2=C1OCCN(C(=O)C1CCCC[N@@H+]1CC1=CC=NC=C1)C2	REAL300004783723	1	54	0.0	-78.81	396.21	10.39	-68.42
O=C([O-])C1=CC=CC2=C1OCCN(C(=O)C1CCCC[N@H+]1CC1=CC=NC=C1)C2	REAL300004783723	1	54	0.0	-75.51	399.33	10.47	-65.04
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CCCCCC[N@H+](C)CC(=O)N1CCOC2=C(C=CC=C2C(=O)[O-])C1	REAL300004783726	0	53	0.0	-76.89	401.75	11.30	-65.59
CCCCCC[N@@H+](C)CC(=O)N1CCOC2=C(C=CC=C2C(=O)[O-])C1	REAL300004783726	1	53	0.0	-77.02	401.76	11.32	-65.70
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C[N@@H+](CC(=O)N1CCOC2=C(C=CC=C2C(=O)[O-])C1)C1CCSC1	REAL300004783757	1	46	0.0	-79.43	357.33	9.82	-69.61
CC(C)[NH+]1CCN(CCC(=O)N2CCOC3=C(C=CC=C3C(=O)[O-])C2)CC1	REAL300004783774	0	56	0.0	-74.44	413.33	8.78	-65.66
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CC(C)[NH+]1CCN(CCCC(=O)N2CCOC3=C(C=CC=C3C(=O)[O-])C2)CC1	REAL300004783775	0	59	0.0	-75.12	434.88	9.59	-65.53
CC(C)N1CC[NH+](CCCC(=O)N2CCOC3=C(C=CC=C3C(=O)[O-])C2)CC1	REAL300004783775	1	59	0.0	-78.44	431.68	9.41	-69.03
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C[NH+](C)CCN1C=C(C(=O)N2CCOC3=C(C=CC=C3C(=O)[O-])C2)C=N1	REAL300004783778	0	48	0.0	-79.71	380.18	8.77	-70.94
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CC(C(=O)N1CCOC2=C(C=CC=C2C(=O)[O-])C1)[N@@H+]1CCC2=CC=CC=C2C1	REAL300004783794	1	52	0.0	-76.09	390.05	11.78	-64.31
CC(C(=O)N1CCOC2=C(C=CC=C2C(=O)[O-])C1)[N@H+]1CCC2=CC=CC=C2C1	REAL300004783794	1	52	0.0	-74.92	388.42	11.77	-63.15
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O=C([O-])C1=CC=CC2=C1OCCN(C(=O)CC1CC[N@H+](CC3=CC=CC=C3)C1)C2	REAL300004783814	0	55	0.0	-81.25	422.96	12.84	-68.41
O=C([O-])C1=CC=CC2=C1OCCN(C(=O)CC1CC[N@@H+](CC3=CC=CC=C3)C1)C2	REAL300004783814	1	55	0.0	-82.02	423.60	12.84	-69.18
C[NH+](C)CCN1C=CC(C(=O)N2CCOC3=C(C=CC=C3C(=O)[O-])C2)=N1	REAL300004783829	0	48	0.0	-98.22	368.86	9.25	-88.97
C[NH+](C)CCN1N=CC=C1C(=O)N1CCOC2=C(C=CC=C2C(=O)[O-])C1	REAL300004783830	0	48	0.0	-77.87	373.52	8.76	-69.11
C[C@@H]1[C@H](C(=O)N2CCOC3=C(C=CC=C3C(=O)[O-])C2)CC[N@@H+]1C	REAL300004783834	0	45	0.0	-75.69	330.49	8.73	-66.96
C[C@@H]1[C@H](C(=O)N2CCOC3=C(C=CC=C3C(=O)[O-])C2)CC[N@H+]1C	REAL300004783834	1	45	0.0	-78.79	339.28	8.75	-70.04
CCC1=[NH+]C=CN1C(C)CC(=O)N1CCOC2=C(C=CC=C2C(=O)[O-])C1	REAL300004783836	1	49	0.0	-70.95	384.00	10.82	-60.13
CC[C@@H]1[C@@H](C(=O)N2CCOC3=C(C=CC=C3C(=O)[O-])C2)CC[N@@H+]1C	REAL300004783839	0	48	0.0	-77.81	355.07	9.19	-68.62
CC[C@@H]1[C@@H](C(=O)N2CCOC3=C(C=CC=C3C(=O)[O-])C2)CC[N@H+]1C	REAL300004783839	1	48	0.0	-72.46	351.81	9.45	-63.01
C[N@@H+]1CCCC1C1=CC(C(=O)N2CCOC3=C(C=CC=C3C(=O)[O-])C2)=NN1	REAL300004783841	1	49	0.0	-92.28	377.49	9.02	-83.26
C[N@H+]1CCCC1C1=CC(C(=O)N2CCOC3=C(C=CC=C3C(=O)[O-])C2)=NN1	REAL300004783841	1	49	0.0	-91.88	377.77	9.02	-82.86
C#CC[N@H+]1CCC[C@H]1C(=O)N1CCOC2=C(C=CC=C2C(=O)[O-])C1	REAL300004783842	1	44	0.0	-69.98	343.22	9.31	-60.67
C#CC[N@@H+]1CCC[C@H]1C(=O)N1CCOC2=C(C=CC=C2C(=O)[O-])C1	REAL300004783842	1	44	0.0	-71.01	349.95	9.72	-61.29
CC1C[N@H+](C)CC(C(=O)N2CCOC3=C(C=CC=C3C(=O)[O-])C2)O1	REAL300004783848	1	46	0.0	-85.10	346.37	8.57	-76.53
CC1C[N@@H+](C)CC(C(=O)N2CCOC3=C(C=CC=C3C(=O)[O-])C2)O1	REAL300004783848	1	46	0.0	-75.02	343.40	8.45	-66.57
O=C([O-])C1=CC=CC2=C1OCCN(C(=O)C1CCC[N@@H+]1CC1=CC=CC=N1)C2	REAL300004783855	1	51	0.0	-72.42	391.11	10.06	-62.36
O=C([O-])C1=CC=CC2=C1OCCN(C(=O)C1CCC[N@H+]1CC1=CC=CC=N1)C2	REAL300004783855	1	51	0.0	-71.30	390.52	9.83	-61.47
O=C([O-])C1=CC=CC2=C1OCCN(C(=O)C[NH+]1CCCC1)C2	REAL300004783858	0	42	0.0	-74.77	322.19	8.65	-66.12
CC1=[NH+]C=CN1CC(=O)N1CCOC2=C(C=CC=C2C(=O)[O-])C1	REAL300004783860	1	40	0.0	-71.01	327.38	9.15	-61.86
CC(C[NH+]1CCOCC1)C(=O)N1CCOC2=C(C=CC=C2C(=O)[O-])C1	REAL300004783862	0	49	0.0	-77.74	367.11	8.07	-69.67
CC1CC[NH+](CC(=O)N2CCOC3=C(C=CC=C3C(=O)[O-])C2)CC1	REAL300004783880	0	48	0.0	-75.74	360.91	10.05	-65.69
CC[N@@H+]1CCOC(C(=O)N2CCOC3=C(C=CC=C3C(=O)[O-])C2)C1	REAL300004783891	1	46	0.0	-67.02	340.03	8.22	-58.80
CC[N@H+]1CCOC(C(=O)N2CCOC3=C(C=CC=C3C(=O)[O-])C2)C1	REAL300004783891	1	46	0.0	-83.51	349.68	8.47	-75.04
O=C([O-])C1=CC=CC2=C1OCCN(C(=O)C1CC[N@@H+](C3CCCCC3)C1)C2	REAL300004783929	0	55	0.0	-77.06	400.62	11.36	-65.70
O=C([O-])C1=CC=CC2=C1OCCN(C(=O)C1CC[N@H+](C3CCCCC3)C1)C2	REAL300004783929	1	55	0.0	-77.37	399.71	11.30	-66.07
C[N@@H+]1CCCC1CCC(=O)N1CCOC2=C(C=CC=C2C(=O)[O-])C1	REAL300004783935	0	48	0.0	-76.16	359.72	9.63	-66.53
C[N@H+]1CCCC1CCC(=O)N1CCOC2=C(C=CC=C2C(=O)[O-])C1	REAL300004783935	1	48	0.0	-75.97	359.88	9.64	-66.33
O=C([O-])C1=CC=CC2=C1OCCN(C(=O)C13CCC[NH+](CCC1)C3)C2	REAL300004783948	0	49	0.0	-73.63	343.69	9.14	-64.49
C[N@@H+]1CC(O)CC1(C)C(=O)N1CCOC2=C(C=CC=C2C(=O)[O-])C1	REAL300004783950	0	46	0.0	-73.41	337.11	4.94	-68.47
C[N@H+]1CC(O)CC1(C)C(=O)N1CCOC2=C(C=CC=C2C(=O)[O-])C1	REAL300004783950	1	46	0.0	-74.26	338.20	5.00	-69.26
O=C([O-])C1=CC=CC2=C1OCCN(C(=O)C1CCC3CCCC[N@@H+]31)C2	REAL300004783951	0	49	0.0	-71.88	357.57	10.04	-61.84
O=C([O-])C1=CC=CC2=C1OCCN(C(=O)C1CCC3CCCC[N@H+]31)C2	REAL300004783951	1	49	0.0	-69.14	357.66	10.03	-59.11
CC(C)(C[NH+]1CCOCC1)C(=O)N1CCOC2=C(C=CC=C2C(=O)[O-])C1	REAL300004783958	0	52	0.0	-76.86	367.41	8.07	-68.79
CN1C=C(C2C[N@H+](C)CCC2C(=O)N2CCOC3=C(C=CC=C3C(=O)[O-])C2)C=N1	REAL300004783963	0	55	0.0	-79.74	409.03	10.09	-69.65
CN1C=C(C2C[N@@H+](C)CCC2C(=O)N2CCOC3=C(C=CC=C3C(=O)[O-])C2)C=N1	REAL300004783963	1	55	0.0	-90.88	415.33	9.82	-81.06
CC[NH+](CC)CC(=O)N1CCOC2=C(C=CC=C2C(=O)[O-])C1	REAL300004783975	0	44	0.0	-72.98	334.03	8.88	-64.10
CC(C)[NH+]1CCC(C(=O)N2CCOC3=C(C=CC=C3C(=O)[O-])C2)CC1	REAL300004783977	0	51	0.0	-77.99	376.31	10.32	-67.67
O=C([O-])C1=CC=CC2=C1OCCN(C(=O)C13CC[NH+](CC1)C3)C2	REAL300004784058	0	43	0.0	-77.35	321.99	7.79	-69.56
CCC(C(=O)N1CCOC2=C(C=CC=C2C(=O)[O-])C1)[NH+](C)C	REAL300004784061	0	44	0.0	-75.80	324.59	8.55	-67.25
O=C([O-])C1=CC=CC2=C1OCCN(C(=O)C13CC[N@H+](C1)CCC3)C2	REAL300004784069	0	46	0.0	-75.98	330.20	8.36	-67.62
O=C([O-])C1=CC=CC2=C1OCCN(C(=O)C13CC[N@@H+](C1)CCC3)C2	REAL300004784069	1	46	0.0	-79.61	330.51	8.39	-71.22
CC1CCC(C)[NH+]1CC(=O)N1CCOC2=C(C=CC=C2C(=O)[O-])C1	REAL300004784115	0	48	0.0	-71.72	355.11	9.55	-62.17
C[NH+](C)CC1=CC=CC(C(=O)N2CCOC3=C(C=CC=C3C(=O)[O-])C2)=C1	REAL300004784116	0	48	0.0	-81.33	373.40	10.67	-70.66
O=C([O-])C1=CC=CC2=C1OCCN(C(=O)C1CCC[N@H+](CC3=CC=CC=C3)C1)C2	REAL300004784117	0	55	0.0	-75.26	409.79	12.75	-62.51
O=C([O-])C1=CC=CC2=C1OCCN(C(=O)C1CCC[N@@H+](CC3=CC=CC=C3)C1)C2	REAL300004784117	1	55	0.0	-83.19	418.43	12.64	-70.55
C[NH+](C)C1(C(=O)N2CCOC3=C(C=CC=C3C(=O)[O-])C2)CCC1	REAL300004784155	0	45	0.0	-77.80	325.28	8.54	-69.26
C#CC[NH+]1CCC(C(=O)N2CCOC3=C(C=CC=C3C(=O)[O-])C2)CC1	REAL300004784185	0	47	0.0	-81.50	366.19	10.29	-71.21
CCC[N@@H+]1CCCCC1C(=O)N1CCOC2=C(C=CC=C2C(=O)[O-])C1	REAL300004784187	0	51	0.0	-74.50	364.89	9.92	-64.58
CCC[N@H+]1CCCCC1C(=O)N1CCOC2=C(C=CC=C2C(=O)[O-])C1	REAL300004784187	1	51	0.0	-73.38	363.78	9.97	-63.41
C[NH+](C)CC1=CC=CC=C1C(=O)N1CCOC2=C(C=CC=C2C(=O)[O-])C1	REAL300004784188	0	48	0.0	-59.30	372.63	10.78	-48.52
CC[NH+]1CCN(CCC(=O)N2CCOC3=C(C=CC=C3C(=O)[O-])C2)CC1	REAL300004784190	0	53	0.0	-76.15	396.59	8.27	-67.88
CCN1CC[NH+](CCC(=O)N2CCOC3=C(C=CC=C3C(=O)[O-])C2)CC1	REAL300004784190	1	53	0.0	-78.20	396.63	8.27	-69.93
CC(C)[N@H+](C)CC(=O)N1CCOC2=C(C=CC=C2C(=O)[O-])C1	REAL300004784191	0	44	0.0	-72.76	332.40	8.75	-64.01
CC(C)[N@@H+](C)CC(=O)N1CCOC2=C(C=CC=C2C(=O)[O-])C1	REAL300004784191	1	44	0.0	-72.92	332.46	8.75	-64.17
CC(C)C(C(=O)N1CCOC2=C(C=CC=C2C(=O)[O-])C1)[NH+]1CCCCC1	REAL300004784192	0	54	0.0	-71.91	379.62	11.00	-60.91
C[NH+](C)C(C(=O)N1CCOC2=C(C=CC=C2C(=O)[O-])C1)C1=CC=CC=C1	REAL300004784193	1	48	0.0	-74.34	363.00	10.66	-63.68
O=C([O-])C1=CC=CC2=C1OCCN(C(=O)C1(O)CC[N@H+](CC3=CC=CC=C3)C1)C2	REAL300004784197	0	53	0.0	-75.47	402.25	9.14	-66.33
O=C([O-])C1=CC=CC2=C1OCCN(C(=O)C1(O)CC[N@@H+](CC3=CC=CC=C3)C1)C2	REAL300004784197	1	53	0.0	-79.75	408.59	8.95	-70.80
CC(C)C1=[NH+]C=CN1CCC(=O)N1CCOC2=C(C=CC=C2C(=O)[O-])C1	REAL300004784202	1	49	0.0	-70.27	383.48	10.76	-59.51
C[NH+](C)CC1=C(C(=O)N2CCOC3=C(C=CC=C3C(=O)[O-])C2)OC2=CC=CC=C21	REAL300004784204	0	51	0.0	-72.73	395.13	11.50	-61.23
O=C([O-])C1=CC=CC2=C1OCCN(C(=O)C1CCC[N@@H+]1C1CCCC1)C2	REAL300004784210	0	52	0.0	-74.45	372.93	10.99	-63.46
O=C([O-])C1=CC=CC2=C1OCCN(C(=O)C1CCC[N@H+]1C1CCCC1)C2	REAL300004784210	1	52	0.0	-74.38	373.30	11.01	-63.37
CC[N@H+](CC(=O)N1CCOC2=C(C=CC=C2C(=O)[O-])C1)C1CC1	REAL300004784212	0	45	0.0	-74.41	339.13	9.14	-65.27
CC[N@@H+](CC(=O)N1CCOC2=C(C=CC=C2C(=O)[O-])C1)C1CC1	REAL300004784212	1	45	0.0	-72.31	344.43	9.56	-62.75
CC(C)C(C(=O)N1CCOC2=C(C=CC=C2C(=O)[O-])C1)[NH+]1CC(C)OC(C)C1	REAL300004784239	1	58	0.0	-69.81	417.07	10.38	-59.43
CC(C(=O)N1CCOC2=C(C=CC=C2C(=O)[O-])C1)[NH+]1CCCCCC1	REAL300004784240	0	51	0.0	-71.86	364.80	9.88	-61.98
C[N@@H+]1CCC[C@H]1C(=O)N1CCOC2=C(C=CC=C2C(=O)[O-])C1	REAL300004784244	0	42	0.0	-72.39	319.12	8.29	-64.10
C[N@H+]1CCC[C@H]1C(=O)N1CCOC2=C(C=CC=C2C(=O)[O-])C1	REAL300004784244	1	42	0.0	-75.32	316.74	8.08	-67.24
CC(C)(C)[NH2+]CC(=O)N1CCOC2=C(C=CC=C2C(=O)[O-])C1	REAL300004784329	0	44	0.0	-74.47	336.97	7.27	-67.20
CC[NH+](CC)CC1=CC=C(C(=O)N2CCOC3=C(C=CC=C3C(=O)[O-])C2)O1	REAL300004784331	0	51	0.0	-76.35	394.03	10.71	-65.64
O=C([O-])C1=CC=CC2=C1OCCN(C(=O)CCCC[NH+]1CCCC1)C2	REAL300004784332	0	51	0.0	-77.82	387.73	10.80	-67.02
CC1=CC=C(N2CCC(C(=O)N3CCOC4=C(C=CC=C4C(=O)[O-])C3)CC2)[NH+]=C1	REAL300004784334	1	54	0.0	-74.74	409.97	10.45	-64.29
C[N@H+](CC(=O)N1CCOC2=C(C=CC=C2C(=O)[O-])C1)CC1=CC=CC=C1	REAL300004784335	1	48	0.0	-79.33	374.72	11.16	-68.17
C[N@@H+](CC(=O)N1CCOC2=C(C=CC=C2C(=O)[O-])C1)CC1=CC=CC=C1	REAL300004784335	1	48	0.0	-79.39	374.68	11.15	-68.24
CC(C)[C@@H](C(=O)N1CCOC2=C(C=CC=C2C(=O)[O-])C1)[NH+](C)C	REAL300004784346	0	47	0.0	-71.42	340.67	9.29	-62.13
O=C([O-])C1=CC=CC2=C1OCCN(C(=O)C1=CN(C3=CC=[NH+]C=C3)N=C1)C2	REAL300004784364	1	43	0.0	-77.14	355.17	8.71	-68.43
C[NH+](C)CC1=CC(C(=O)N2CCOC3=C(C=CC=C3C(=O)[O-])C2)=NO1	REAL300004784392	1	44	0.0	-90.05	349.14	9.10	-80.95
CC1C[N@H+](CC2=CC=CC=C2)CC1C(=O)N1CCOC2=C(C=CC=C2C(=O)[O-])C1	REAL300004784396	0	55	0.0	-80.47	413.12	12.48	-67.99
CC1C[N@@H+](CC2=CC=CC=C2)CC1C(=O)N1CCOC2=C(C=CC=C2C(=O)[O-])C1	REAL300004784396	1	55	0.0	-75.04	417.37	12.36	-62.68
CC(C)[N@@H+]1CCCC1C(=O)N1CCOC2=C(C=CC=C2C(=O)[O-])C1	REAL300004784410	0	48	0.0	-70.99	350.46	9.36	-61.63
CC(C)[N@H+]1CCCC1C(=O)N1CCOC2=C(C=CC=C2C(=O)[O-])C1	REAL300004784410	1	48	0.0	-69.45	343.23	9.48	-59.97
C[NH+]1CCC(OCC(=O)N2CCOC3=C(C=CC=C3C(=O)[O-])C2)CC1	REAL300004784433	0	49	0.0	-81.20	377.97	9.72	-71.48
O=C([O-])C1=CC=CC2=C1OCCN(C(=O)C1=CC=C(C[NH+]3CCCCC3)O1)C2	REAL300004784437	0	52	0.0	-91.78	394.16	11.26	-80.52
CCC[N@@H+]1CCCC(C(=O)N2CCOC3=C(C=CC=C3C(=O)[O-])C2)C1	REAL300004784625	0	51	0.0	-79.60	381.62	10.51	-69.09
CCC[N@H+]1CCCC(C(=O)N2CCOC3=C(C=CC=C3C(=O)[O-])C2)C1	REAL300004784625	1	51	0.0	-74.94	381.18	10.47	-64.47
CC(C)C[N@@H+]1CCCC1C(=O)N1CCOC2=C(C=CC=C2C(=O)[O-])C1	REAL300004784656	0	51	0.0	-71.54	378.23	10.55	-60.99
CC(C)C[N@H+]1CCCC1C(=O)N1CCOC2=C(C=CC=C2C(=O)[O-])C1	REAL300004784656	1	51	0.0	-70.71	375.50	10.21	-60.50
O=C([O-])C1=CC=CC2=C1OCCN(C(=O)C[NH+]1CCC(CO)CC1)C2	REAL300004784657	1	49	0.0	-77.22	371.75	6.74	-70.48
CC(C)[N@@H+]1CCCC(C(=O)N2CCOC3=C(C=CC=C3C(=O)[O-])C2)C1	REAL300004784883	0	51	0.0	-74.09	368.31	10.42	-63.67
CC(C)[N@H+]1CCCC(C(=O)N2CCOC3=C(C=CC=C3C(=O)[O-])C2)C1	REAL300004784883	1	51	0.0	-78.21	376.22	10.26	-67.95
C[N@@H+]1CC(C(=O)N2CCOC3=C(C=CC=C3C(=O)[O-])C2)C(C(F)(F)F)C1	REAL300004784884	0	45	0.0	-85.40	358.04	9.10	-76.30
C[N@H+]1CC(C(=O)N2CCOC3=C(C=CC=C3C(=O)[O-])C2)C(C(F)(F)F)C1	REAL300004784884	1	45	0.0	-81.49	348.74	8.83	-72.66
CC1=C(C)[NH+]=C(CCC(=O)N2CCOC3=C(C=CC=C3C(=O)[O-])C2)N1	REAL300004784910	1	46	0.0	-71.32	369.21	8.94	-62.38
C[NH+](C)CCC1=CC=CC(C(=O)N2CCOC3=C(C=CC=C3C(=O)[O-])C2)=C1	REAL300004785401	0	51	0.0	-82.60	395.90	11.52	-71.08
C[NH+](C)CCOC1=CC=C(C(=O)N2CCOC3=C(C=CC=C3C(=O)[O-])C2)C=C1	REAL300004785408	0	52	0.0	-79.73	405.09	10.50	-69.23
C[NH+](C)[C@H]1C[C@H](C(=O)N2CCOC3=C(C=CC=C3C(=O)[O-])C2)C1	REAL300004785545	0	45	0.0	-74.26	346.50	9.28	-64.98
C[NH+](C)[C@H]1CC[C@@H](C(=O)N2CCOC3=C(C=CC=C3C(=O)[O-])C2)CC1	REAL300004785549	0	51	0.0	-77.46	367.05	10.03	-67.43
CC1=[NH+]C=C2C=CC(C(=O)N3CCOC4=C(C=CC=C4C(=O)[O-])C3)=CN21	REAL300004785553	0	43	0.0	-75.29	353.94	10.66	-64.63
CC(C)C[N@@H+]1CCCC(C(=O)N2CCOC3=C(C=CC=C3C(=O)[O-])C2)C1	REAL300004785615	0	54	0.0	-68.20	388.24	11.09	-57.11
CC(C)C[N@H+]1CCCC(C(=O)N2CCOC3=C(C=CC=C3C(=O)[O-])C2)C1	REAL300004785615	1	54	0.0	-78.52	398.91	11.19	-67.33
CC[N@@H+]1CCCC(C(=O)N2CCOC3=C(C=CC=C3C(=O)[O-])C2)C1	REAL300004785616	0	48	0.0	-71.99	350.88	9.83	-62.16
CC[N@H+]1CCCC(C(=O)N2CCOC3=C(C=CC=C3C(=O)[O-])C2)C1	REAL300004785616	1	48	0.0	-71.73	348.98	9.79	-61.94
C[N@@H+]1CCCC(C(=O)N2CCOC3=C(C=CC=C3C(=O)[O-])C2)C1	REAL300004785621	0	45	0.0	-81.00	342.44	9.10	-71.90
C[N@H+]1CCCC(C(=O)N2CCOC3=C(C=CC=C3C(=O)[O-])C2)C1	REAL300004785621	1	45	0.0	-72.36	331.35	9.14	-63.22
C[NH+](C)CC1=CC=C(C(=O)N2CCOC3=C(C=CC=C3C(=O)[O-])C2)O1	REAL300004785623	1	45	0.0	-93.18	352.74	9.39	-83.79
C[N@@H+]1CCCC(C(C)(C)C(=O)N2CCOC3=C(C=CC=C3C(=O)[O-])C2)C1	REAL300004785629	0	54	0.0	-77.10	367.77	9.41	-67.69
C[N@H+]1CCCC(C(C)(C)C(=O)N2CCOC3=C(C=CC=C3C(=O)[O-])C2)C1	REAL300004785629	1	54	0.0	-81.23	371.06	9.68	-71.55
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O=C([O-])C1=CN=C(C2CCN(C(=O)C3CC[NH+](C4CC4)CC3)C2)S1	REAL300004787904	0	47	0.0	-77.09	379.53	8.86	-68.23
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CC1=[NH+]C=C2CCC(C(=O)N3CCC(C4=NC=C(C(=O)[O-])S4)C3)CN21	REAL300004787935	1	45	0.0	-73.77	374.44	8.54	-65.23
O=C([O-])C1=CN=C(C2CCN(C(=O)C(C[NH+]3CCCC3)C3=CC=CC=C3)C2)S1	REAL300004787936	0	53	0.0	-73.54	424.80	10.80	-62.74
C[N@@H+]1CCCCC1C(=O)N1CCC(C2=NC=C(C(=O)[O-])S2)C1	REAL300004788014	0	43	0.0	-76.07	338.33	7.18	-68.89
C[N@H+]1CCCCC1C(=O)N1CCC(C2=NC=C(C(=O)[O-])S2)C1	REAL300004788014	1	43	0.0	-71.78	345.52	7.42	-64.36
CC(C(=O)N1CCC(C2=NC=C(C(=O)[O-])S2)C1)N1CC[NH+](C)CC1	REAL300004788015	1	48	0.0	-69.29	371.90	5.42	-63.87
C[N@@H+]1CCCC[C@H]1C(=O)N1CCC(C2=NC=C(C(=O)[O-])S2)C1	REAL300004788054	0	43	0.0	-71.72	345.44	7.42	-64.30
C[N@H+]1CCCC[C@H]1C(=O)N1CCC(C2=NC=C(C(=O)[O-])S2)C1	REAL300004788054	1	43	0.0	-73.52	338.33	7.18	-66.34
C[NH+]1CCC(C(=O)N2CCC(C3=NC=C(C(=O)[O-])S3)C2)CC1	REAL300004788136	0	43	0.0	-79.96	350.28	7.46	-72.50
O=C([O-])C1=CN=C(C2CCN(C(=O)C3=CN4C=[NH+]C=C4C=C3)C2)S1	REAL300004788166	0	38	0.0	-79.55	340.32	9.30	-70.25
C[NH+](C)CC1(C(=O)N2CCC(C3=NC=C(C(=O)[O-])S3)C2)CCCCC1	REAL300004788200	0	52	0.0	-75.82	382.12	8.65	-67.17
C[N@H+](CCC(=O)N1CCC(C2=NC=C(C(=O)[O-])S2)C1)C1CCCCC1	REAL300004788205	0	52	0.0	-77.82	404.44	9.54	-68.28
C[N@@H+](CCC(=O)N1CCC(C2=NC=C(C(=O)[O-])S2)C1)C1CCCCC1	REAL300004788205	1	52	0.0	-78.05	404.44	9.54	-68.51
C[N@@H+]1CCCC1C(=O)N1CCC(C2=NC=C(C(=O)[O-])S2)C1	REAL300004788221	0	40	0.0	-72.87	324.68	6.40	-66.47
C[N@H+]1CCCC1C(=O)N1CCC(C2=NC=C(C(=O)[O-])S2)C1	REAL300004788221	1	40	0.0	-71.60	328.04	6.80	-64.80
C[NH+]1CCC(C(=O)N2CCC(C3=NC=C(C(=O)[O-])S3)C2)CC1	REAL300004788275	0	43	0.0	-79.96	350.28	7.46	-72.50
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O=C([O-])C1=CN=C(C2CCN(C(=O)C3CCC([NH+]4CCOCC4)CC3)C2)S1	REAL300004788299	0	54	0.0	-72.22	416.87	8.07	-64.15
CC1=[NH+]C=CN1CCCC(=O)N1CCC(C2=NC=C(C(=O)[O-])S2)C1	REAL300004788333	1	44	0.0	-73.47	376.99	8.87	-64.60
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C[N@@H+]1CCC[C@@H]1C(=O)N1CCC(C2=NC=C(C(=O)[O-])S2)C1	REAL300004788339	0	40	0.0	-72.88	324.71	6.39	-66.49
C[N@H+]1CCC[C@@H]1C(=O)N1CCC(C2=NC=C(C(=O)[O-])S2)C1	REAL300004788339	1	40	0.0	-72.03	328.14	6.79	-65.24
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CC(C(=O)N1CCC(C2=NC=C(C(=O)[O-])S2)C1)[N@@H+](C)CC1=CC=CC=C1	REAL300004788420	1	49	0.0	-74.27	398.38	9.80	-64.47
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CC[N@@H+](C)C(C(=O)N1CCC(C2=NC=C(C(=O)[O-])S2)C1)C1=CC=CC=C1	REAL300004788455	1	49	0.0	-68.82	391.55	9.78	-59.04
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CC(C)C1=[NH+]C=CN1CC(=O)N1CCC(C2=NC=C(C(=O)[O-])S2)C1	REAL300004788468	1	44	0.0	-70.07	371.67	8.66	-61.41
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C[NH+](C)CC1(C(=O)N2CCC(C3=NC=C(C(=O)[O-])S3)C2)CC1	REAL300004788494	0	43	0.0	-78.38	352.44	7.46	-70.92
C[NH+](C)CCCCC(=O)N1CCC(C2=NC=C(C(=O)[O-])S2)C1	REAL300004788502	0	45	0.0	-78.18	371.39	8.09	-70.09
CC(C)C(C(=O)N1CCC(C2=NC=C(C(=O)[O-])S2)C1)[NH+](C)C	REAL300004788510	0	45	0.0	-74.49	349.54	7.65	-66.84
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C[NH+](C)CCC1=CC=C(C(=O)N2CCC(C3=NC=C(C(=O)[O-])S3)C2)C=C1	REAL300004788541	0	49	0.0	-85.60	400.47	9.79	-75.81
CNC1=[NH+]C(C)=CC=C1C(=O)N1CCC(C2=NC=C(C(=O)[O-])S2)C1	REAL300004788552	1	42	0.0	-68.28	355.08	6.54	-61.74
CCC[N@H+](C)CC(=O)N1CCC(C2=NC=C(C(=O)[O-])S2)C1	REAL300004788562	0	42	0.0	-75.00	345.25	7.35	-67.65
CCC[N@@H+](C)CC(=O)N1CCC(C2=NC=C(C(=O)[O-])S2)C1	REAL300004788562	1	42	0.0	-75.03	345.25	7.35	-67.68
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C[N@@H+](CC(=O)N1CCC(C2=NC=C(C(=O)[O-])S2)C1)C1CCC1	REAL300004788584	1	43	0.0	-72.71	352.15	7.92	-64.79
CC(C(=O)N1CCC(C2=NC=C(C(=O)[O-])S2)C1)[NH+]1CCSCC1	REAL300004788608	1	44	0.0	-74.91	363.87	7.86	-67.05
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C[N@@H+](CC(=O)N1CCC(C2=NC=C(C(=O)[O-])S2)C1)CC(C)(C)C	REAL300004788611	1	48	0.0	-74.62	375.80	8.48	-66.14
C[N@H+](CCC1=CC=CC=C1)CC(=O)N1CCC(C2=NC=C(C(=O)[O-])S2)C1	REAL300004788613	0	49	0.0	-78.61	405.15	10.38	-68.23
C[N@@H+](CCC1=CC=CC=C1)CC(=O)N1CCC(C2=NC=C(C(=O)[O-])S2)C1	REAL300004788613	1	49	0.0	-78.61	405.15	10.37	-68.24
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COCCOCC[N@@H+](C)CCC(=O)N1CCC(C2=NC=C(C(=O)[O-])S2)C1	REAL300004788614	1	53	0.0	-78.86	434.21	6.57	-72.29
CC[C@@H](C(=O)N1CCC(C2=NC=C(C(=O)[O-])S2)C1)[NH+](C)C	REAL300004788618	0	42	0.0	-74.00	333.75	6.90	-67.10
C[N@@H+]1CCCC(O)(CC(=O)N2CCC(C3=NC=C(C(=O)[O-])S3)C2)C1	REAL300004788620	0	47	0.0	-74.69	373.48	6.39	-68.30
C[N@H+]1CCCC(O)(CC(=O)N2CCC(C3=NC=C(C(=O)[O-])S3)C2)C1	REAL300004788620	1	47	0.0	-75.57	363.75	6.24	-69.33
CCCCCC[N@H+](C)CC(=O)N1CCC(C2=NC=C(C(=O)[O-])S2)C1	REAL300004788642	0	51	0.0	-76.12	409.74	9.69	-66.43
CCCCCC[N@@H+](C)CC(=O)N1CCC(C2=NC=C(C(=O)[O-])S2)C1	REAL300004788642	1	51	0.0	-76.21	409.73	9.69	-66.52
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CC(C)[NH+]1CCN(CCC(=O)N2CCC(C3=NC=C(C(=O)[O-])S3)C2)CC1	REAL300004788689	0	54	0.0	-75.62	421.36	7.13	-68.49
CC(C)N1CC[NH+](CCC(=O)N2CCC(C3=NC=C(C(=O)[O-])S3)C2)CC1	REAL300004788689	1	54	0.0	-77.68	417.87	6.94	-70.74
CC(C)[NH+]1CCN(CCCC(=O)N2CCC(C3=NC=C(C(=O)[O-])S3)C2)CC1	REAL300004788690	0	57	0.0	-73.38	442.87	7.93	-65.45
CC(C)N1CC[NH+](CCCC(=O)N2CCC(C3=NC=C(C(=O)[O-])S3)C2)CC1	REAL300004788690	1	57	0.0	-77.58	439.68	7.78	-69.80
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CC(C(=O)N1CCC(C2=NC=C(C(=O)[O-])S2)C1)[N@@H+]1CCC2=CC=CC=C2C1	REAL300004788708	1	50	0.0	-74.94	403.07	10.26	-64.68
CC(C(=O)N1CCC(C2=NC=C(C(=O)[O-])S2)C1)[N@H+]1CCC2=CC=CC=C2C1	REAL300004788708	1	50	0.0	-68.23	402.40	10.26	-57.97
CCC(CC)C(C(=O)N1CCC(C2=NC=C(C(=O)[O-])S2)C1)[NH+]1CCOCC1	REAL300004788726	1	56	0.0	-69.39	408.66	8.26	-61.13
CCCC(C(=O)N1CCC(C2=NC=C(C(=O)[O-])S2)C1)[NH+](C)C	REAL300004788727	0	45	0.0	-73.37	356.24	7.69	-65.68
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C[NH+](C)CCN1C=CC(C(=O)N2CCC(C3=NC=C(C(=O)[O-])S3)C2)=N1	REAL300004788743	0	46	0.0	-88.04	387.69	7.58	-80.46
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C[C@@H]1[C@H](C(=O)N2CCC(C3=NC=C(C(=O)[O-])S3)C2)CC[N@H+]1C	REAL300004788747	1	43	0.0	-78.18	348.01	7.16	-71.02
CCC1=[NH+]C=CN1C(C)CC(=O)N1CCC(C2=NC=C(C(=O)[O-])S2)C1	REAL300004788749	1	47	0.0	-70.11	391.98	9.17	-60.94
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CC[C@@H]1[C@@H](C(=O)N2CCC(C3=NC=C(C(=O)[O-])S3)C2)CC[N@H+]1C	REAL300004788752	1	46	0.0	-76.43	363.68	7.79	-68.64
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CC(C[NH+]1CCOCC1)C(=O)N1CCC(C2=NC=C(C(=O)[O-])S2)C1	REAL300004788774	0	47	0.0	-77.73	373.61	6.43	-71.30
CC1CC[NH+](CC(=O)N2CCC(C3=NC=C(C(=O)[O-])S3)C2)CC1	REAL300004788793	0	46	0.0	-75.31	368.59	8.40	-66.91
CC[N@@H+]1CCOC(C(=O)N2CCC(C3=NC=C(C(=O)[O-])S3)C2)C1	REAL300004788804	1	44	0.0	-66.08	348.96	6.68	-59.40
CC[N@H+]1CCOC(C(=O)N2CCC(C3=NC=C(C(=O)[O-])S3)C2)C1	REAL300004788804	1	44	0.0	-71.77	356.21	6.80	-64.97
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C[N@@H+]1CCCC1CCC(=O)N1CCC(C2=NC=C(C(=O)[O-])S2)C1	REAL300004788846	0	46	0.0	-78.67	373.46	8.44	-70.23
C[N@H+]1CCCC1CCC(=O)N1CCC(C2=NC=C(C(=O)[O-])S2)C1	REAL300004788846	1	46	0.0	-75.17	367.95	7.97	-67.20
O=C([O-])C1=CN=C(C2CCN(C(=O)C34CCC[NH+](CCC3)C4)C2)S1	REAL300004788858	0	47	0.0	-76.25	352.49	7.57	-68.68
C[N@@H+]1CC(O)CC1(C)C(=O)N1CCC(C2=NC=C(C(=O)[O-])S2)C1	REAL300004788860	0	44	0.0	-70.59	346.93	3.46	-67.13
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CC[NH+](CC)CC(=O)N1CCC(C2=NC=C(C(=O)[O-])S2)C1	REAL300004788884	0	42	0.0	-73.31	342.09	7.29	-66.02
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O=C([O-])C1=CN=C(C2CCN(C(=O)C34CC[NH+](CC3)C4)C2)S1	REAL300004788967	0	41	0.0	-78.65	328.85	6.10	-72.55
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CC1CCC(C)[NH+]1CC(=O)N1CCC(C2=NC=C(C(=O)[O-])S2)C1	REAL300004789022	0	46	0.0	-71.14	363.18	7.95	-63.19
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CCC[N@@H+]1CCCCC1C(=O)N1CCC(C2=NC=C(C(=O)[O-])S2)C1	REAL300004789089	0	49	0.0	-70.86	385.84	8.86	-62.00
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CC(C)[N@@H+](C)CC(=O)N1CCC(C2=NC=C(C(=O)[O-])S2)C1	REAL300004789093	1	42	0.0	-72.46	340.43	7.12	-65.34
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CC(C)C1=[NH+]C=CN1CCC(=O)N1CCC(C2=NC=C(C(=O)[O-])S2)C1	REAL300004789103	1	47	0.0	-69.80	391.44	9.11	-60.69
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O=C([O-])C1=CN=C(C2CCN(C(=O)C3CCC[N@@H+]3C3CCCC3)C2)S1	REAL300004789111	0	50	0.0	-71.53	384.84	9.27	-62.26
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CC[N@H+](CC(=O)N1CCC(C2=NC=C(C(=O)[O-])S2)C1)C1CC1	REAL300004789113	0	43	0.0	-71.09	354.62	7.95	-63.14
CC[N@@H+](CC(=O)N1CCC(C2=NC=C(C(=O)[O-])S2)C1)C1CC1	REAL300004789113	1	43	0.0	-73.37	347.37	7.83	-65.54
CC(C)C(C(=O)N1CCC(C2=NC=C(C(=O)[O-])S2)C1)[NH+]1CC(C)OC(C)C1	REAL300004789138	1	56	0.0	-71.41	425.47	8.71	-62.70
CC(C(=O)N1CCC(C2=NC=C(C(=O)[O-])S2)C1)[NH+]1CCCCCC1	REAL300004789139	0	49	0.0	-70.98	373.82	8.27	-62.71
C[N@@H+]1CCC[C@H]1C(=O)N1CCC(C2=NC=C(C(=O)[O-])S2)C1	REAL300004789142	0	40	0.0	-71.15	327.86	6.73	-64.42
C[N@H+]1CCC[C@H]1C(=O)N1CCC(C2=NC=C(C(=O)[O-])S2)C1	REAL300004789142	1	40	0.0	-74.39	324.68	6.40	-67.99
CC(C)(C)[NH2+]CC(=O)N1CCC(C2=NC=C(C(=O)[O-])S2)C1	REAL300004789224	0	42	0.0	-73.75	344.98	5.64	-68.11
CC[NH+](CC)CC1=CC=C(C(=O)N2CCC(C3=NC=C(C(=O)[O-])S3)C2)O1	REAL300004789226	0	49	0.0	-81.10	398.88	8.82	-72.28
O=C([O-])C1=CN=C(C2CCN(C(=O)CCCC[NH+]3CCCC3)C2)S1	REAL300004789227	0	49	0.0	-76.70	397.35	9.27	-67.43
C[N@H+](CC(=O)N1CCC(C2=NC=C(C(=O)[O-])S2)C1)CC1=CC=CC=C1	REAL300004789229	1	46	0.0	-79.40	382.67	9.52	-69.88
C[N@@H+](CC(=O)N1CCC(C2=NC=C(C(=O)[O-])S2)C1)CC1=CC=CC=C1	REAL300004789229	1	46	0.0	-79.44	382.66	9.53	-69.91
CC(C)[C@@H](C(=O)N1CCC(C2=NC=C(C(=O)[O-])S2)C1)[NH+](C)C	REAL300004789239	0	45	0.0	-71.16	346.44	7.32	-63.84
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CC(C)[N@@H+]1CCCC1C(=O)N1CCC(C2=NC=C(C(=O)[O-])S2)C1	REAL300004789299	0	46	0.0	-72.75	355.84	8.20	-64.55
CC(C)[N@H+]1CCCC1C(=O)N1CCC(C2=NC=C(C(=O)[O-])S2)C1	REAL300004789299	1	46	0.0	-69.36	359.67	7.76	-61.60
C[NH+]1CCC(OCC(=O)N2CCC(C3=NC=C(C(=O)[O-])S3)C2)CC1	REAL300004789321	0	47	0.0	-82.20	385.97	8.09	-74.11
O=C([O-])C1=CN=C(C2CCN(C(=O)C3=CC=C(C[NH+]4CCCCC4)O3)C2)S1	REAL300004789325	0	50	0.0	-81.99	408.11	9.51	-72.48
CCC[N@@H+]1CCCC(C(=O)N2CCC(C3=NC=C(C(=O)[O-])S3)C2)C1	REAL300004789501	0	49	0.0	-68.93	388.72	8.82	-60.11
CCC[N@H+]1CCCC(C(=O)N2CCC(C3=NC=C(C(=O)[O-])S3)C2)C1	REAL300004789501	1	49	0.0	-73.46	381.02	8.98	-64.48
CC(C)C[N@@H+]1CCCC1C(=O)N1CCC(C2=NC=C(C(=O)[O-])S2)C1	REAL300004789529	0	49	0.0	-71.17	386.39	8.94	-62.23
CC(C)C[N@H+]1CCCC1C(=O)N1CCC(C2=NC=C(C(=O)[O-])S2)C1	REAL300004789529	1	49	0.0	-71.55	383.63	8.50	-63.05
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CC(C)[N@@H+]1CCCC(C(=O)N2CCC(C3=NC=C(C(=O)[O-])S3)C2)C1	REAL300004789744	0	49	0.0	-67.08	374.48	8.74	-58.34
CC(C)[N@H+]1CCCC(C(=O)N2CCC(C3=NC=C(C(=O)[O-])S3)C2)C1	REAL300004789744	1	49	0.0	-74.77	384.67	8.60	-66.17
C[N@@H+]1CC(C(=O)N2CCC(C3=NC=C(C(=O)[O-])S3)C2)C(C(F)(F)F)C1	REAL300004789745	0	43	0.0	-78.50	355.05	7.83	-70.67
C[N@H+]1CC(C(=O)N2CCC(C3=NC=C(C(=O)[O-])S3)C2)C(C(F)(F)F)C1	REAL300004789745	1	43	0.0	-80.44	358.65	7.29	-73.15
CC1=C(C)[NH+]=C(CCC(=O)N2CCC(C3=NC=C(C(=O)[O-])S3)C2)N1	REAL300004789768	1	44	0.0	-70.72	376.26	7.24	-63.48
C[NH+](C)CCC1=CC=CC(C(=O)N2CCC(C3=NC=C(C(=O)[O-])S3)C2)=C1	REAL300004790238	0	49	0.0	-79.21	400.63	9.77	-69.44
C[NH+](C)CCOC1=CC=C(C(=O)N2CCC(C3=NC=C(C(=O)[O-])S3)C2)C=C1	REAL300004790244	0	50	0.0	-83.83	407.83	8.70	-75.13
C[NH+](C)[C@H]1C[C@H](C(=O)N2CCC(C3=NC=C(C(=O)[O-])S3)C2)C1	REAL300004790379	0	43	0.0	-75.79	355.69	7.66	-68.13
C[NH+](C)[C@H]1CC[C@@H](C(=O)N2CCC(C3=NC=C(C(=O)[O-])S3)C2)CC1	REAL300004790383	0	49	0.0	-65.26	373.72	8.33	-56.93
CC1=[NH+]C=C2C=CC(C(=O)N3CCC(C4=NC=C(C(=O)[O-])S4)C3)=CN21	REAL300004790387	0	41	0.0	-74.75	361.73	9.08	-65.67
CC(C)C[N@@H+]1CCCC(C(=O)N2CCC(C3=NC=C(C(=O)[O-])S3)C2)C1	REAL300004790448	0	52	0.0	-75.84	406.54	9.52	-66.32
CC(C)C[N@H+]1CCCC(C(=O)N2CCC(C3=NC=C(C(=O)[O-])S3)C2)C1	REAL300004790448	1	52	0.0	-68.50	396.36	9.64	-58.86
CC[N@@H+]1CCCC(C(=O)N2CCC(C3=NC=C(C(=O)[O-])S3)C2)C1	REAL300004790449	0	46	0.0	-72.23	357.77	8.01	-64.22
CC[N@H+]1CCCC(C(=O)N2CCC(C3=NC=C(C(=O)[O-])S3)C2)C1	REAL300004790449	1	46	0.0	-76.10	368.02	8.09	-68.01
C[N@@H+]1CCCC(C(=O)N2CCC(C3=NC=C(C(=O)[O-])S3)C2)C1	REAL300004790454	0	43	0.0	-68.24	339.73	7.55	-60.69
C[N@H+]1CCCC(C(=O)N2CCC(C3=NC=C(C(=O)[O-])S3)C2)C1	REAL300004790454	1	43	0.0	-73.55	341.86	7.58	-65.97
C[NH+](C)CC1=CC=C(C(=O)N2CCC(C3=NC=C(C(=O)[O-])S3)C2)O1	REAL300004790456	1	43	0.0	-83.18	366.52	7.63	-75.55
C[N@@H+]1CCCC(C(C)(C)C(=O)N2CCC(C3=NC=C(C(=O)[O-])S3)C2)C1	REAL300004790462	0	52	0.0	-78.19	385.13	8.52	-69.67
C[N@H+]1CCCC(C(C)(C)C(=O)N2CCC(C3=NC=C(C(=O)[O-])S3)C2)C1	REAL300004790462	1	52	0.0	-83.41	389.07	8.43	-74.98
O=C([O-])C1=CN=C(C2CCN(C(=O)C34CC(C3)C[N@H+]4C3CC3)C2)S1	REAL300004790465	1	45	0.0	-74.15	352.82	9.02	-65.13
O=C([O-])C1CCC[N@@H+](CC(=O)N2CC[C@@H]3CC[C@@]32C2=CC=CO2)C1	REAL300004790533	1	48	0.0	-48.74	358.23	10.26	-38.48
CC1(CC2=CC=C(Cl)S2)CCCN1C(=O)C[N@@H+]1CCCC(C(=O)[O-])C1	REAL300004790635	0	50	0.0	-47.15	391.33	11.25	-35.90
CC1(CC2=CC=C(Cl)S2)CCCN1C(=O)C[N@H+]1CCCC(C(=O)[O-])C1	REAL300004790635	1	50	0.0	-44.33	389.95	10.82	-33.51
CC1=CC=CC=C1OC1=CC=CC(NC(=O)C[N@H+]2CCCC(C(=O)[O-])C2)=C1	REAL300004790747	1	51	0.0	-50.26	394.75	10.94	-39.32
O=C(C[N@@H+]1CCCC(C(=O)[O-])C1)NC1CC2CCC(C1)S2	REAL300004790845	1	45	0.0	-51.34	324.94	9.36	-41.98
CC1(C)CC(NC(=O)C[N@H+]2CCCC(C(=O)[O-])C2)CCS1(=O)=O	REAL300004790955	1	49	0.0	-55.95	364.25	3.73	-52.22
O=C(C[N@H+]1CCCC(C(=O)[O-])C1)NCC1CCCC2(CCC2)O1	REAL300004791075	0	51	0.0	-43.89	368.59	6.88	-37.01
O=C(C[N@@H+]1CCCC(C(=O)[O-])C1)NCC1CCCC2(CCC2)O1	REAL300004791075	1	51	0.0	-47.16	370.50	7.32	-39.84
CC(C)(C)OCC1=CC=CC(NC(=O)C[N@@H+]2CCCC(C(=O)[O-])C2)=C1	REAL300004791194	0	53	0.0	-50.07	401.18	9.14	-40.93
CC(C)(C)OCC1=CC=CC(NC(=O)C[N@H+]2CCCC(C(=O)[O-])C2)=C1	REAL300004791194	1	53	0.0	-51.46	395.97	9.14	-42.32
CC1=CC=C([C@@H]2OCCC[C@H]2NC(=O)C[N@@H+]2CCCC(C(=O)[O-])C2)C=C1	REAL300004791315	0	54	0.0	-49.20	410.88	9.31	-39.89
CC1=CC=C([C@@H]2OCCC[C@H]2NC(=O)C[N@H+]2CCCC(C(=O)[O-])C2)C=C1	REAL300004791315	1	54	0.0	-50.55	410.82	9.32	-41.23
O=C(C[N@H+]1CCCC(C(=O)[O-])C1)NCC1CCC2(CCOCC2)O1	REAL300004791432	0	52	0.0	-45.71	378.07	5.18	-40.53
O=C(C[N@@H+]1CCCC(C(=O)[O-])C1)NCC1CCC2(CCOCC2)O1	REAL300004791432	1	52	0.0	-48.54	380.02	5.62	-42.92
O=C([O-])C1CCC[N@H+](CC(=O)NC2=CC=CC=C2OC2=CC=CC=N2)C1	REAL300004791597	1	47	0.0	-47.89	370.15	7.72	-40.17
O=C([O-])C1CCC[N@@H+](CC(=O)NC2=CC=CC=C2OC2=CC=CC=N2)C1	REAL300004791597	1	47	0.0	-47.19	368.73	7.27	-39.92
CCS(=O)(=O)N1CCN(C(=O)C[N@@H+]2CCCC(C(=O)[O-])C2)CC1	REAL300004791716	0	48	0.0	-57.81	370.89	4.90	-52.91
CCS(=O)(=O)N1CCN(C(=O)C[N@H+]2CCCC(C(=O)[O-])C2)CC1	REAL300004791716	1	48	0.0	-54.38	363.42	4.44	-49.94
O=C([O-])C1CCC[N@H+](CC(=O)N2C3CCC2CC(CC(F)(F)F)C3)C1	REAL300004791848	0	50	0.0	-50.95	357.57	9.70	-41.25
O=C([O-])C1CCC[N@@H+](CC(=O)N2C3CCC2CC(CC(F)(F)F)C3)C1	REAL300004791848	1	50	0.0	-49.23	371.69	10.14	-39.09
O=C([O-])C1CCC[N@H+](CC(=O)N2C3CCC2CC(CC(F)F)C3)C1	REAL300004791978	0	50	0.0	-50.78	348.79	9.69	-41.09
O=C([O-])C1CCC[N@@H+](CC(=O)N2C3CCC2CC(CC(F)F)C3)C1	REAL300004791978	1	50	0.0	-48.48	368.23	10.08	-38.40
NS(=O)(=O)CC1CCN(C(=O)C[N@@H+]2CCCC(C(=O)[O-])C2)C1	REAL300004792106	0	45	0.0	-56.62	355.26	2.39	-54.23
NS(=O)(=O)CC1CCN(C(=O)C[N@H+]2CCCC(C(=O)[O-])C2)C1	REAL300004792106	1	45	0.0	-54.51	348.40	1.98	-52.53
O=C([O-])C1CCC[N@H+](CC(=O)N2CCN3C(=CN=C3C(F)(F)F)C2)C1	REAL300004792235	0	44	0.0	-57.52	351.61	8.22	-49.30
O=C([O-])C1CCC[N@@H+](CC(=O)N2CCN3C(=CN=C3C(F)(F)F)C2)C1	REAL300004792235	1	44	0.0	-56.15	351.67	8.21	-47.94
CC(C)C1=CN=CC(NC(=O)C[N@@H+]2CCCC(C(=O)[O-])C2)=C1	REAL300004792352	1	45	0.0	-51.17	345.30	7.42	-43.75
CC(C)C1=CN=CC(NC(=O)C[N@H+]2CCCC(C(=O)[O-])C2)=C1	REAL300004792352	1	45	0.0	-50.71	340.07	7.42	-43.29
O=C([O-])C1CCC[N@H+](CC(=O)NC2=CC=C(OC3=CC=CC=C3)C(Cl)=C2)C1	REAL300004792454	1	48	0.0	-56.04	389.79	10.71	-45.33
O=C([O-])C1CCC[N@@H+](CC(=O)NC2=CC=C(OC3=CC=CC=C3)C(Cl)=C2)C1	REAL300004792454	1	48	0.0	-53.46	393.98	10.65	-42.81
O=C([O-])C1=CN=C(CCNC(=O)C2CC[NH+](CC3=CC=CC=C3)CC2)S1	REAL300004793725	0	49	0.0	-84.36	404.45	8.92	-75.44
O=C([O-])C1=CN=C(CCNC(=O)C2CCC[N@@H+]2CC2=CC=CC=C2)S1	REAL300004794424	0	46	0.0	-72.49	381.10	7.80	-64.69
O=C([O-])C1=CN=C(CCNC(=O)C2CCC[N@H+]2CC2=CC=CC=C2)S1	REAL300004794424	1	46	0.0	-72.72	381.10	7.80	-64.92
O=C([O-])C1=CN=C(CCNC(=O)C2CCC[N@@H+]2CC2=CC=C(Cl)C=C2)S1	REAL300004795269	1	46	0.0	-75.71	397.89	8.32	-67.39
O=C([O-])C1=CN=C(CCNC(=O)C2CCC[N@H+]2CC2=CC=C(Cl)C=C2)S1	REAL300004795269	1	46	0.0	-78.15	405.29	8.91	-69.24
O=C([O-])C1=CN=C(CCNC(=O)C2CC[NH+](C3CC3)CC2)S1	REAL300004795353	0	43	0.0	-77.27	357.15	6.75	-70.52
O=C([O-])C1=CN=C(CCNC(=O)C2CCC[N@@H+]2C2CC2)S1	REAL300004795383	0	40	0.0	-69.75	340.71	6.21	-63.54
O=C([O-])C1=CN=C(CCNC(=O)C2CCC[N@H+]2C2CC2)S1	REAL300004795383	1	40	0.0	-73.20	333.75	5.54	-67.66
CC1=[NH+]C=C2CCC(C(=O)NCCC3=NC=C(C(=O)[O-])S3)CN21	REAL300004795389	1	41	0.0	-70.01	350.92	6.42	-63.59
O=C([O-])C1=CN=C(CCNC(=O)C(C[NH+]2CCCC2)C2=CC=CC=C2)S1	REAL300004795390	0	49	0.0	-72.73	406.25	8.78	-63.95
CC1=NC(C[NH+]2CCC(C(=O)NCCC3=NC=C(C(=O)[O-])S3)CC2)=CS1	REAL300004795468	1	48	0.0	-82.81	411.85	6.68	-76.13
CC(C(=O)NCCC1=NC=C(C(=O)[O-])S1)N1CC[NH+](C)CC1	REAL300004795469	1	44	0.0	-74.33	354.25	3.50	-70.83
C[NH+](C)CCOC1=CC=C(CCC(=O)NCCC2=NC=C(C(=O)[O-])S2)C=C1	REAL300004795555	0	52	0.0	-79.90	437.37	8.43	-71.47
CC1(C(=O)NCCC2=NC=C(C(=O)[O-])S2)CC[NH+](CC2=CC=CC=C2)CC1	REAL300004795568	0	52	0.0	-74.79	417.05	9.33	-65.46
O=C([O-])C1=CN=C(CCNC(=O)C2=CN3C=[NH+]C=C3C=C2)S1	REAL300004795626	0	34	0.0	-76.25	313.47	7.17	-69.08
C[NH+](C)CC1(C(=O)NCCC2=NC=C(C(=O)[O-])S2)CCCCC1	REAL300004795659	0	48	0.0	-76.94	371.80	7.05	-69.89
C[N@H+](CCC(=O)NCCC1=NC=C(C(=O)[O-])S1)C1CCCCC1	REAL300004795664	0	48	0.0	-77.64	381.72	7.28	-70.36
C[N@@H+](CCC(=O)NCCC1=NC=C(C(=O)[O-])S1)C1CCCCC1	REAL300004795664	1	48	0.0	-77.69	381.72	7.27	-70.42
O=C([O-])C1=CN=C(CCNC(=O)C2CCCC[N@@H+]2CC2=CC=C(F)C=C2)S1	REAL300004795684	1	49	0.0	-77.27	408.40	8.89	-68.38
O=C([O-])C1=CN=C(CCNC(=O)C2CCCC[N@H+]2CC2=CC=C(F)C=C2)S1	REAL300004795684	1	49	0.0	-76.99	408.35	8.89	-68.10
O=C([O-])C1=CN=C(CCNC(=O)C2CCC[N@@H+]2CC2=CC=C(F)C=C2)S1	REAL300004795685	1	46	0.0	-76.61	387.56	7.87	-68.74
O=C([O-])C1=CN=C(CCNC(=O)C2CCC[N@H+]2CC2=CC=C(F)C=C2)S1	REAL300004795685	1	46	0.0	-79.15	394.97	8.46	-70.69
O=C([O-])C1=CN=C(CCNC(=O)C2=CC=C(NC3=CC=[NH+]C=C3)C=C2)S1	REAL300004795740	0	42	0.0	-82.42	372.54	6.30	-76.12
O=C([O-])C1=CN=C(CCNC(=O)C2CCCC[N@@H+]2C2CCCC2)S1	REAL300004795764	0	49	0.0	-69.16	380.18	7.45	-61.71
O=C([O-])C1=CN=C(CCNC(=O)C2CCCC[N@H+]2C2CCCC2)S1	REAL300004795764	1	49	0.0	-69.02	380.85	7.49	-61.53
O=C([O-])C1=CN=C(CCNC(=O)C2CCC([NH+]3CCOCC3)CC2)S1	REAL300004795765	0	50	0.0	-71.51	388.50	5.80	-65.71
CC1=[NH+]C=CN1CCCC(=O)NCCC1=NC=C(C(=O)[O-])S1	REAL300004795796	1	40	0.0	-73.26	354.28	6.59	-66.67
O=C([O-])C1=CN=C(CCNC(=O)CCCC[NH+]2CCOCC2)S1	REAL300004795797	1	46	0.0	-79.92	381.57	5.27	-74.65
CC[N@H+](CC1=CC=C(C(=O)NCCC2=NC=C(C(=O)[O-])S2)C=C1)C(C)C	REAL300004795799	0	51	0.0	-80.38	406.45	8.62	-71.76
CC[N@@H+](CC1=CC=C(C(=O)NCCC2=NC=C(C(=O)[O-])S2)C=C1)C(C)C	REAL300004795799	1	51	0.0	-80.60	400.77	8.35	-72.25
O=C([O-])C1=CN=C(CCNC(=O)C2CC[N@H+](CC3=CC=CC=C3)C2)S1	REAL300004795833	0	46	0.0	-77.17	388.32	8.12	-69.05
O=C([O-])C1=CN=C(CCNC(=O)C2CC[N@@H+](CC3=CC=CC=C3)C2)S1	REAL300004795833	1	46	0.0	-76.67	388.32	8.19	-68.48
O=C([O-])C1=CN=C(CCNC(=O)C2CC[NH+](C3CCSC3)CC2)S1	REAL300004795834	0	47	0.0	-85.51	387.07	7.57	-77.94
C[NH+]1CCN(C(C(=O)NCCC2=NC=C(C(=O)[O-])S2)C2=CC=CC=C2)CC1	REAL300004795862	1	51	0.0	-73.38	416.68	6.96	-66.42
O=C([O-])C1=CN=C(CCNC(=O)CC2([NH+]3CCOCC3)CCCC2)S1	REAL300004795863	0	50	0.0	-77.68	380.63	5.57	-72.11
CCC(C(=O)NCCC1=NC=C(C(=O)[O-])S1)[NH+](CC)CC	REAL300004795867	0	44	0.0	-68.13	349.44	5.97	-62.16
CC(C(=O)NCCC1=NC=C(C(=O)[O-])S1)[N@H+](C)CC1=CC=CC=C1	REAL300004795869	0	45	0.0	-76.15	378.30	7.65	-68.50
CC(C(=O)NCCC1=NC=C(C(=O)[O-])S1)[N@@H+](C)CC1=CC=CC=C1	REAL300004795869	1	45	0.0	-75.39	378.19	7.68	-67.71
O=C([O-])C1=CN=C(CCNC(=O)C2CCC[N@H+](CCC3=CC=CC=C3)C2)S1	REAL300004795879	0	52	0.0	-79.85	426.96	9.74	-70.11
O=C([O-])C1=CN=C(CCNC(=O)C2CCC[N@@H+](CCC3=CC=CC=C3)C2)S1	REAL300004795879	1	52	0.0	-71.46	420.70	9.93	-61.53
C[NH+](C)CC1=CC=C(C(=O)NCCC2=NC=C(C(=O)[O-])S2)C=N1	REAL300004795904	0	41	0.0	-81.71	357.27	5.69	-76.02
CCC[NH+](CCC)CCCC(=O)NCCC1=NC=C(C(=O)[O-])S1	REAL300004795913	0	50	0.0	-76.61	401.39	7.61	-69.00
O=C([O-])C1=CN=C(CCNC(=O)C(C2=CC=CC=C2)[NH+]2CCC(O)CC2)S1	REAL300004795914	1	50	0.0	-74.15	411.21	5.62	-68.53
CC[N@H+](C)C(C(=O)NCCC1=NC=C(C(=O)[O-])S1)C1=CC=CC=C1	REAL300004795915	0	45	0.0	-73.03	370.65	7.63	-65.40
CC[N@@H+](C)C(C(=O)NCCC1=NC=C(C(=O)[O-])S1)C1=CC=CC=C1	REAL300004795915	1	45	0.0	-73.40	370.83	7.68	-65.72
CC[NH+](CC)C(C(=O)NCCC1=NC=C(C(=O)[O-])S1)C1=CC=CC=C1	REAL300004795919	0	48	0.0	-73.30	382.70	8.18	-65.12
CC(C)C1=[NH+]C=CN1CC(=O)NCCC1=NC=C(C(=O)[O-])S1	REAL300004795927	1	40	0.0	-70.03	352.67	6.45	-63.58
C[NH+](C)C(C(=O)NCCC1=NC=C(C(=O)[O-])S1)C1=CC=C(Cl)C=C1	REAL300004795931	1	42	0.0	-76.29	374.76	7.69	-68.60
O=C([O-])C1=CN=C(CCNC(=O)C2=CC=C(C[NH+]3CCCC3)C=C2)S1	REAL300004795944	0	46	0.0	-83.31	385.39	8.24	-75.07
O=C([O-])C1=CN=C(CCNC(=O)C2=CC=CC(C[NH+]3CCCCC3)=C2)S1	REAL300004795951	0	49	0.0	-76.92	403.03	9.02	-67.90
CCN1CCC([NH+]2CCC(C(=O)NCCC3=NC=C(C(=O)[O-])S3)CC2)CC1	REAL300004795957	0	57	0.0	-79.45	434.18	6.40	-73.05
O=C([O-])C1=CN=C(CCNC(=O)CC2C[N@H+](CC3=CC=CC=C3)CCO2)S1	REAL300004795977	1	50	0.0	-86.88	410.86	8.16	-78.72
O=C([O-])C1=CN=C(CCNC(=O)CC2C[N@@H+](CC3=CC=CC=C3)CCO2)S1	REAL300004795977	1	50	0.0	-84.09	417.64	8.21	-75.88
O=C([O-])C1=CN=C(CCNC(=O)C2CCCC[N@@H+]2CC2=CC=CC=C2)S1	REAL300004795989	0	49	0.0	-72.75	401.99	8.83	-63.92
O=C([O-])C1=CN=C(CCNC(=O)C2CCCC[N@H+]2CC2=CC=CC=C2)S1	REAL300004795989	1	49	0.0	-72.58	401.95	8.81	-63.77
CC1=C(C(=O)NCCC2=NC=C(C(=O)[O-])S2)C=NN1C1=CC=[NH+]C=C1	REAL300004795991	1	40	0.0	-82.72	357.48	5.53	-77.19
O=C([O-])C1=CN=C(CCNC(=O)C2=CC=C(C[NH+]3CCCCC3)C=C2)S1	REAL300004795999	0	49	0.0	-83.76	402.71	8.97	-74.79
O=C([O-])C1=CN=C(CCNC(=O)C2=NOC(C[NH+]3CCCC3)=C2)S1	REAL300004796012	1	42	0.0	-80.65	366.72	5.77	-74.88
C[NH+](C)CCC1=CC=C(C(=O)NCCC2=NC=C(C(=O)[O-])S2)C=C1	REAL300004796013	0	45	0.0	-85.43	383.95	8.00	-77.43
CNC1=[NH+]C(C)=CC=C1C(=O)NCCC1=NC=C(C(=O)[O-])S1	REAL300004796025	1	38	0.0	-68.87	332.61	4.75	-64.12
O=C([O-])C1=CN=C(CCNC(=O)C2C[N@H+](CC3=CC=CC=C3)CCO2)S1	REAL300004796026	1	47	0.0	-82.24	390.27	7.55	-74.69
O=C([O-])C1=CN=C(CCNC(=O)C2C[N@@H+](CC3=CC=CC=C3)CCO2)S1	REAL300004796026	1	47	0.0	-82.97	390.33	7.56	-75.41
CC(C(=O)NCCC1=NC=C(C(=O)[O-])S1)[NH+]1CCSCC1	REAL300004796083	1	40	0.0	-75.34	342.29	5.65	-69.69
C[N@H+](CC(=O)NCCC1=NC=C(C(=O)[O-])S1)CC(C)(C)C	REAL300004796089	0	44	0.0	-74.80	351.14	6.09	-68.71
C[N@@H+](CC(=O)NCCC1=NC=C(C(=O)[O-])S1)CC(C)(C)C	REAL300004796089	1	44	0.0	-74.53	353.44	6.25	-68.28
C[N@H+](CCC1=CC=CC=C1)CC(=O)NCCC1=NC=C(C(=O)[O-])S1	REAL300004796091	0	45	0.0	-78.48	382.45	8.12	-70.36
C[N@@H+](CCC1=CC=CC=C1)CC(=O)NCCC1=NC=C(C(=O)[O-])S1	REAL300004796091	1	45	0.0	-78.45	382.44	8.12	-70.33
COCCOCC[N@H+](C)CCC(=O)NCCC1=NC=C(C(=O)[O-])S1	REAL300004796092	0	49	0.0	-77.24	411.47	4.29	-72.95
COCCOCC[N@@H+](C)CCC(=O)NCCC1=NC=C(C(=O)[O-])S1	REAL300004796092	1	49	0.0	-78.30	411.49	4.31	-73.99
C[N@@H+]1CCCC(O)(CC(=O)NCCC2=NC=C(C(=O)[O-])S2)C1	REAL300004796096	0	43	0.0	-70.79	343.94	3.85	-66.94
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O=C([O-])C1=CN=C(CCNC(=O)C[NH+]2CCC(CO)CC2)S1	REAL300004797081	1	43	0.0	-76.42	357.10	2.86	-73.56
O=C([O-])C1=CN=C(CCNC(=O)[C@]23CC[C@H]2C[N@H+](CC2=CC=CC=C2)C3)S1	REAL300004797183	0	50	0.0	-81.37	412.21	9.17	-72.20
O=C([O-])C1=CN=C(CCNC(=O)[C@]23CC[C@H]2C[N@@H+](CC2=CC=CC=C2)C3)S1	REAL300004797183	1	50	0.0	-82.04	413.10	9.15	-72.89
O=C([O-])C1=CN=C(CCNC(=O)C2CCCC[N@@H+]2CC2=CC=CC(F)=C2)S1	REAL300004797225	1	49	0.0	-73.88	408.40	8.89	-64.99
O=C([O-])C1=CN=C(CCNC(=O)C2CCCC[N@H+]2CC2=CC=CC(F)=C2)S1	REAL300004797225	1	49	0.0	-78.34	408.33	8.89	-69.45
CC(C)[N@@H+]1CCCC(C(=O)NCCC2=NC=C(C(=O)[O-])S2)C1	REAL300004797318	0	45	0.0	-73.08	362.18	6.47	-66.61
CC(C)[N@H+]1CCCC(C(=O)NCCC2=NC=C(C(=O)[O-])S2)C1	REAL300004797318	1	45	0.0	-67.38	355.96	6.67	-60.71
C[N@@H+]1CC(C(=O)NCCC2=NC=C(C(=O)[O-])S2)C(C(F)(F)F)C1	REAL300004797319	0	39	0.0	-84.81	347.25	5.41	-79.40
C[N@H+]1CC(C(=O)NCCC2=NC=C(C(=O)[O-])S2)C(C(F)(F)F)C1	REAL300004797319	1	39	0.0	-79.95	340.08	5.39	-74.56
CC1=C(C)[NH+]=C(CCC(=O)NCCC2=NC=C(C(=O)[O-])S2)N1	REAL300004797343	1	40	0.0	-70.77	353.54	4.97	-65.80
C[NH+](C)CCC1=CC=CC(C(=O)NCCC2=NC=C(C(=O)[O-])S2)=C1	REAL300004797843	0	45	0.0	-79.10	383.95	8.01	-71.09
C[NH+](C)CCOC1=CC=C(C(=O)NCCC2=NC=C(C(=O)[O-])S2)C=C1	REAL300004797851	0	46	0.0	-83.55	391.25	6.95	-76.60
O=C([O-])C1=CN=C(CCNC(=O)CC2CC[NH+](CC3=CC=CC=C3)CC2)S1	REAL300004797952	0	52	0.0	-74.60	423.01	9.62	-64.98
CC1CN(CC2=CC=C(C(=O)NCCC3=NC=C(C(=O)[O-])S3)C=C2)CCO1	REAL300004797954	0	50	0.0	-86.21	408.82	7.33	-78.88
CC1C[N@H+](CC2=CC=C(C(=O)NCCC3=NC=C(C(=O)[O-])S3)C=C2)CCO1	REAL300004797954	1	50	0.0	-86.32	408.82	7.34	-78.98
CC1C[N@@H+](CC2=CC=C(C(=O)NCCC3=NC=C(C(=O)[O-])S3)C=C2)CCO1	REAL300004797954	1	50	0.0	-86.32	408.82	7.34	-78.98
C[NH+](C)[C@H]1CC[C@@H](C(=O)NCCC2=NC=C(C(=O)[O-])S2)CC1	REAL300004798000	0	45	0.0	-70.94	355.60	6.36	-64.58
CC1=[NH+]C=C2C=CC(C(=O)NCCC3=NC=C(C(=O)[O-])S3)=CN21	REAL300004798004	0	37	0.0	-72.76	334.87	6.95	-65.81
CC(C)C[N@@H+]1CCCC(C(=O)NCCC2=NC=C(C(=O)[O-])S2)C1	REAL300004798068	0	48	0.0	-68.63	378.28	7.59	-61.04
CC(C)C[N@H+]1CCCC(C(=O)NCCC2=NC=C(C(=O)[O-])S2)C1	REAL300004798068	1	48	0.0	-73.96	384.48	7.38	-66.58
CC[N@@H+]1CCCC(C(=O)NCCC2=NC=C(C(=O)[O-])S2)C1	REAL300004798069	0	42	0.0	-67.87	339.29	6.16	-61.71
CC[N@H+]1CCCC(C(=O)NCCC2=NC=C(C(=O)[O-])S2)C1	REAL300004798069	1	42	0.0	-67.85	339.28	6.16	-61.69
C[NH+](C)CC1=CC=C(C(=O)NCCC2=NC=C(C(=O)[O-])S2)O1	REAL300004798075	1	39	0.0	-83.00	347.89	5.49	-77.51
C[N@@H+]1CCCC(C(C)(C)C(=O)NCCC2=NC=C(C(=O)[O-])S2)C1	REAL300004798080	0	48	0.0	-77.57	373.29	6.79	-70.78
C[N@H+]1CCCC(C(C)(C)C(=O)NCCC2=NC=C(C(=O)[O-])S2)C1	REAL300004798080	1	48	0.0	-77.57	373.31	6.81	-70.76
O=C([O-])C1=CN=C(CCNC(=O)C23CC(C2)C[N@@H+]3C2CC2)S1	REAL300004798083	0	41	0.0	-73.88	341.45	6.40	-67.48
O=C([O-])C1=CN=C(CCNC(=O)C23CC(C2)C[N@H+]3C2CC2)S1	REAL300004798083	1	41	0.0	-75.78	341.35	7.00	-68.78
O=C([O-])C1(CNC(=O)C2CC[NH+](CC3=CC=CC=C3)CC2)CCCC1	REAL300004799401	0	53	0.0	-64.23	393.95	10.98	-53.25
O=C([O-])C1(CNC(=O)C2CCC[N@@H+]2CC2=CC=CC=C2)CCCC1	REAL300004800182	0	50	0.0	-50.87	373.80	9.65	-41.22
O=C([O-])C1(CNC(=O)C2CCC[N@H+]2CC2=CC=CC=C2)CCCC1	REAL300004800182	1	50	0.0	-51.91	377.74	10.11	-41.80
O=C([O-])C1(CNC(=O)C2CCC[N@@H+]2CC2=CC=C(Cl)C=C2)CCCC1	REAL300004800978	1	50	0.0	-53.50	388.43	10.09	-43.41
O=C([O-])C1(CNC(=O)C2CCC[N@H+]2CC2=CC=C(Cl)C=C2)CCCC1	REAL300004800978	1	50	0.0	-47.69	390.48	10.15	-37.54
CC1=[NH+]C=C2CCC(C(=O)NCC3(C(=O)[O-])CCCC3)CN21	REAL300004801066	1	45	0.0	-54.34	343.58	8.26	-46.08
O=C([O-])C1(CNC(=O)C(C[NH+]2CCCC2)C2=CC=CC=C2)CCCC1	REAL300004801067	0	53	0.0	-55.03	397.29	10.73	-44.30
CC1=NC(C[NH+]2CCC(C(=O)NCC3(C(=O)[O-])CCCC3)CC2)=CS1	REAL300004801132	1	52	0.0	-63.59	404.02	8.80	-54.79
C[NH+](C)CCOC1=CC=C(CCC(=O)NCC2(C(=O)[O-])CCCC2)C=C1	REAL300004801207	0	56	0.0	-69.40	429.96	10.30	-59.10
C[N@H+](CC1=CC=CC=C1)CC1=CC=CC(C(=O)NCC2(C(=O)[O-])CCCC2)=C1	REAL300004801221	0	56	0.0	-73.43	430.76	12.60	-60.83
C[N@@H+](CC1=CC=CC=C1)CC1=CC=CC(C(=O)NCC2(C(=O)[O-])CCCC2)=C1	REAL300004801221	1	56	0.0	-73.03	430.71	12.61	-60.42
CC1(C(=O)NCC2(C(=O)[O-])CCCC2)CC[NH+](CC2=CC=CC=C2)CC1	REAL300004801222	0	56	0.0	-54.03	407.65	11.10	-42.93
O=C([O-])C1(CNC(=O)C2(C(F)(F)F)CC[N@H+](CC3=CC=CC=C3)C2)CCCC1	REAL300004801265	0	53	0.0	-53.55	411.42	10.87	-42.68
O=C([O-])C1(CNC(=O)C2(C(F)(F)F)CC[N@@H+](CC3=CC=CC=C3)C2)CCCC1	REAL300004801265	1	53	0.0	-61.62	408.62	11.05	-50.57
C[NH+](C)CC1(C(=O)NCC2(C(=O)[O-])CCCC2)CCCCC1	REAL300004801305	0	52	0.0	-64.85	360.30	9.20	-55.65
C[N@H+](CCC(=O)NCC1(C(=O)[O-])CCCC1)C1CCCCC1	REAL300004801308	0	52	0.0	-57.59	374.31	9.14	-48.45
C[N@@H+](CCC(=O)NCC1(C(=O)[O-])CCCC1)C1CCCCC1	REAL300004801308	1	52	0.0	-57.01	374.31	9.12	-47.89
O=C([O-])C1(CNC(=O)C2CCCC[N@@H+]2CC2=CC=C(F)C=C2)CCCC1	REAL300004801332	1	53	0.0	-48.36	401.09	10.75	-37.61
O=C([O-])C1(CNC(=O)C2CCCC[N@H+]2CC2=CC=C(F)C=C2)CCCC1	REAL300004801332	1	53	0.0	-51.00	391.50	10.59	-40.41
O=C([O-])C1(CNC(=O)C2CCC[N@@H+]2CC2=CC=C(F)C=C2)CCCC1	REAL300004801333	1	50	0.0	-54.28	378.11	9.64	-44.64
O=C([O-])C1(CNC(=O)C2CCC[N@H+]2CC2=CC=C(F)C=C2)CCCC1	REAL300004801333	1	50	0.0	-48.43	380.16	9.70	-38.73
O=C([O-])C1(CNC(=O)C2=CC=C(NC3=CC=[NH+]C=C3)C=C2)CCCC1	REAL300004801388	0	46	0.0	-66.51	365.13	8.15	-58.36
C[NH+](C)CCN1N=CC(C(=O)NCC2(C(=O)[O-])CCCC2)=C1C1=CC=CC=C1	REAL300004801393	0	56	0.0	-71.23	431.26	10.42	-60.81
O=C([O-])C1(CNC(=O)C2CCCC[N@@H+]2C2CCCC2)CCCC1	REAL300004801419	0	53	0.0	-47.57	372.84	9.29	-38.28
O=C([O-])C1(CNC(=O)C2CCCC[N@H+]2C2CCCC2)CCCC1	REAL300004801419	1	53	0.0	-49.37	369.93	9.48	-39.89
O=C([O-])C1(CNC(=O)C2CCC([NH+]3CCOCC3)CC2)CCCC1	REAL300004801420	0	54	0.0	-65.03	387.63	7.81	-57.22
O=C(CCCC[NH+]1CCOCC1)NCC1(C(=O)[O-])CCCC1	REAL300004801448	1	50	0.0	-65.91	374.16	7.14	-58.77
CC[N@H+](CC1=CC=C(C(=O)NCC2(C(=O)[O-])CCCC2)C=C1)C(C)C	REAL300004801449	0	55	0.0	-68.33	394.54	10.27	-58.06
CC[N@@H+](CC1=CC=C(C(=O)NCC2(C(=O)[O-])CCCC2)C=C1)C(C)C	REAL300004801449	1	55	0.0	-68.09	393.40	10.20	-57.89
O=C([O-])C1(CNC(=O)C2CC[N@H+](CC3=CC=CC=C3)C2)CCCC1	REAL300004801473	0	50	0.0	-59.32	380.49	10.02	-49.30
O=C([O-])C1(CNC(=O)C2CC[N@@H+](CC3=CC=CC=C3)C2)CCCC1	REAL300004801473	1	50	0.0	-59.14	379.10	9.91	-49.23
O=C([O-])C1(CNC(=O)C2CC[NH+](C3CCSC3)CC2)CCCC1	REAL300004801474	0	51	0.0	-64.49	377.91	9.17	-55.32
C[NH+]1CCN(C(C(=O)NCC2(C(=O)[O-])CCCC2)C2=CC=CC=C2)CC1	REAL300004801496	1	55	0.0	-65.36	412.45	8.69	-56.67
O=C(CC1([NH+]2CCOCC2)CCCC1)NCC1(C(=O)[O-])CCCC1	REAL300004801497	0	54	0.0	-59.34	373.29	7.42	-51.92
CC(C(=O)NCC1(C(=O)[O-])CCCC1)[N@H+](C)CC1=CC=CC=C1	REAL300004801500	0	49	0.0	-53.65	370.59	9.52	-44.13
CC(C(=O)NCC1(C(=O)[O-])CCCC1)[N@@H+](C)CC1=CC=CC=C1	REAL300004801500	1	49	0.0	-53.04	370.65	9.52	-43.52
O=C([O-])C1(CNC(=O)C2CCC[N@H+](CCC3=CC=CC=C3)C2)CCCC1	REAL300004801510	0	56	0.0	-56.91	413.35	11.78	-45.13
O=C([O-])C1(CNC(=O)C2CCC[N@@H+](CCC3=CC=CC=C3)C2)CCCC1	REAL300004801510	1	56	0.0	-61.48	419.53	11.60	-49.88
C[NH+](C)CC1=CC=C(C(=O)NCC2(C(=O)[O-])CCCC2)C=N1	REAL300004801541	0	45	0.0	-67.43	349.82	7.17	-60.26
CCC[NH+](CCC)CCCC(=O)NCC1(C(=O)[O-])CCCC1	REAL300004801553	0	54	0.0	-61.28	393.98	9.46	-51.82
O=C([O-])C1(CNC(=O)C(C2=CC=CC=C2)[NH+]2CCC(O)CC2)CCCC1	REAL300004801554	1	54	0.0	-46.13	404.00	7.49	-38.64
CC[N@H+](C)C(C(=O)NCC1(C(=O)[O-])CCCC1)C1=CC=CC=C1	REAL300004801555	0	49	0.0	-53.17	362.82	9.54	-43.63
CC[N@@H+](C)C(C(=O)NCC1(C(=O)[O-])CCCC1)C1=CC=CC=C1	REAL300004801555	1	49	0.0	-46.06	368.38	9.68	-36.38
CC[NH+](CC)C(C(=O)NCC1(C(=O)[O-])CCCC1)C1=CC=CC=C1	REAL300004801560	0	52	0.0	-51.93	376.10	9.70	-42.23
C[NH+](C)C(C(=O)NCC1(C(=O)[O-])CCCC1)C1=CC=C(Cl)C=C1	REAL300004801566	1	46	0.0	-49.48	367.29	9.55	-39.93
O=C([O-])C1(CNC(=O)C2=CC=C(C[NH+]3CCCC3)C=C2)CCCC1	REAL300004801580	0	50	0.0	-69.79	378.86	10.18	-59.61
O=C([O-])C1(CNC(=O)C2=CC=CC(C[NH+]3CCCCC3)=C2)CCCC1	REAL300004801587	0	53	0.0	-68.38	395.62	10.88	-57.50
CCN1CCC([NH+]2CCC(C(=O)NCC3(C(=O)[O-])CCCC3)CC2)CC1	REAL300004801593	0	61	0.0	-59.53	429.66	8.36	-51.17
CC1C[NH+](CC2=CC=C(C(=O)NCC3(C(=O)[O-])CCCC3)C=C2)CC(C)O1	REAL300004801600	1	57	0.0	-73.50	428.88	9.90	-63.60
O=C(CC1C[N@H+](CC2=CC=CC=C2)CCO1)NCC1(C(=O)[O-])CCCC1	REAL300004801609	1	54	0.0	-67.23	403.50	10.01	-57.22
O=C(CC1C[N@@H+](CC2=CC=CC=C2)CCO1)NCC1(C(=O)[O-])CCCC1	REAL300004801609	1	54	0.0	-66.46	410.28	10.06	-56.40
O=C([O-])C1(CNC(=O)C2CCCC[N@@H+]2CC2=CC=CC=C2)CCCC1	REAL300004801623	0	53	0.0	-45.88	394.67	10.68	-35.20
O=C([O-])C1(CNC(=O)C2CCCC[N@H+]2CC2=CC=CC=C2)CCCC1	REAL300004801623	1	53	0.0	-47.77	385.07	10.52	-37.25
CC1=C(C(=O)NCC2(C(=O)[O-])CCCC2)C=NN1C1=CC=[NH+]C=C1	REAL300004801625	1	44	0.0	-73.65	350.07	7.39	-66.26
O=C([O-])C1(CNC(=O)C2=CC=C(C[NH+]3CCCCC3)C=C2)CCCC1	REAL300004801633	0	53	0.0	-70.16	395.60	10.89	-59.27
O=C([O-])C1(CNC(=O)C2=NOC(C[NH+]3CCCC3)=C2)CCCC1	REAL300004801645	1	46	0.0	-71.90	359.31	7.63	-64.27
C[NH+](C)CCC1=CC=C(C(=O)NCC2(C(=O)[O-])CCCC2)C=C1	REAL300004801646	0	49	0.0	-73.96	376.54	9.87	-64.09
O=C([O-])C1(CNC(=O)C2C[N@H+](CC3=CC=CC=C3)CCO2)CCCC1	REAL300004801654	1	51	0.0	-54.27	390.08	9.54	-44.73
O=C([O-])C1(CNC(=O)C2C[N@@H+](CC3=CC=CC=C3)CCO2)CCCC1	REAL300004801654	1	51	0.0	-46.80	382.92	9.40	-37.40
CC1CCCC[N@@H+]1CCOC1=CC=CC=C1C(=O)NCC1(C(=O)[O-])CCCC1	REAL300004801660	0	60	0.0	-62.17	440.14	12.35	-49.82
CC1CCCC[N@H+]1CCOC1=CC=CC=C1C(=O)NCC1(C(=O)[O-])CCCC1	REAL300004801660	1	60	0.0	-60.46	432.96	12.08	-48.38
CC(C(=O)NCC1(C(=O)[O-])CCCC1)[NH+]1CCC(CC2=CC=CC=C2)CC1	REAL300004801668	0	59	0.0	-51.87	428.78	11.88	-39.99
CC(C(=O)NCC1(C(=O)[O-])CCCC1)[NH+]1CCSCC1	REAL300004801698	1	44	0.0	-55.20	330.17	7.31	-47.89
C[N@H+](CCC1=CC=CC=C1)CC(=O)NCC1(C(=O)[O-])CCCC1	REAL300004801705	0	49	0.0	-55.58	375.03	9.96	-45.62
C[N@@H+](CCC1=CC=CC=C1)CC(=O)NCC1(C(=O)[O-])CCCC1	REAL300004801705	1	49	0.0	-54.93	372.03	10.17	-44.76
COCCOCC[N@H+](C)CCC(=O)NCC1(C(=O)[O-])CCCC1	REAL300004801706	0	53	0.0	-58.79	404.06	6.16	-52.63
COCCOCC[N@@H+](C)CCC(=O)NCC1(C(=O)[O-])CCCC1	REAL300004801706	1	53	0.0	-58.53	404.07	6.16	-52.37
O=C([O-])C1(CNC(=O)CCC[NH+]2CCN(C3=CC=CC=C3)CC2)CCCC1	REAL300004801716	0	58	0.0	-65.20	430.20	9.67	-55.53
O=C([O-])C1(CNC(=O)C2CCCC[N@@H+]2CC2=CC=NC=C2)CCCC1	REAL300004801717	1	52	0.0	-54.28	386.60	9.14	-45.14
O=C([O-])C1(CNC(=O)C2CCCC[N@H+]2CC2=CC=NC=C2)CCCC1	REAL300004801717	1	52	0.0	-51.30	380.11	8.78	-42.52
C[N@H+](CC(=O)NCC1(C(=O)[O-])CCCC1)C1CCSC1	REAL300004801742	0	44	0.0	-54.90	335.24	7.78	-47.12
C[N@@H+](CC(=O)NCC1(C(=O)[O-])CCCC1)C1CCSC1	REAL300004801742	1	44	0.0	-56.58	335.23	7.76	-48.82
CC(C)[NH+]1CCN(CCC(=O)NCC2(C(=O)[O-])CCCC2)CC1	REAL300004801753	0	54	0.0	-63.11	386.14	6.32	-56.79
CC(C)N1CC[NH+](CCC(=O)NCC2(C(=O)[O-])CCCC2)CC1	REAL300004801753	1	54	0.0	-57.15	387.75	6.50	-50.65
CC(C)[NH+]1CCN(CCCC(=O)NCC2(C(=O)[O-])CCCC2)CC1	REAL300004801754	0	57	0.0	-63.47	412.75	7.52	-55.95
CC(C)N1CC[NH+](CCCC(=O)NCC2(C(=O)[O-])CCCC2)CC1	REAL300004801754	1	57	0.0	-61.11	409.56	7.36	-53.75
C[NH+](C)CCN1C=C(C(=O)NCC2(C(=O)[O-])CCCC2)C=N1	REAL300004801756	0	46	0.0	-72.44	360.21	7.03	-65.41
CC1=CC=CC(N2CC[NH+](CCC(=O)NCC3(C(=O)[O-])CCCC3)CC2)=C1	REAL300004801761	0	58	0.0	-61.31	430.10	9.55	-51.76
O=C([O-])C1(CNC(=O)CC[NH+]2CCN(C3=CC=CC=C3)CC2)CCCC1	REAL300004801763	0	55	0.0	-61.12	408.70	8.88	-52.24
O=C([O-])C1(CNC(=O)C2CCC[N@H+](CC3=CC=CN=C3)C2)CCCC1	REAL300004801767	0	52	0.0	-61.36	389.92	9.01	-52.35
O=C([O-])C1(CNC(=O)C2CCC[N@@H+](CC3=CC=CN=C3)C2)CCCC1	REAL300004801767	1	52	0.0	-58.56	385.66	9.06	-49.50
CC(C(=O)NCC1(C(=O)[O-])CCCC1)[N@@H+]1CCC2=CC=CC=C2C1	REAL300004801772	1	50	0.0	-51.58	370.96	10.10	-41.48
CC(C(=O)NCC1(C(=O)[O-])CCCC1)[N@H+]1CCC2=CC=CC=C2C1	REAL300004801772	1	50	0.0	-51.20	372.02	10.03	-41.17
O=C(CC1CC[N@H+](CC2=CC=CC=C2)C1)NCC1(C(=O)[O-])CCCC1	REAL300004801800	0	53	0.0	-64.18	398.79	10.69	-53.49
O=C(CC1CC[N@@H+](CC2=CC=CC=C2)C1)NCC1(C(=O)[O-])CCCC1	REAL300004801800	1	53	0.0	-63.81	401.47	10.75	-53.06
C[NH+](C)CCN1C=CC(C(=O)NCC2(C(=O)[O-])CCCC2)=N1	REAL300004801812	0	46	0.0	-72.62	360.58	7.05	-65.57
C[NH+](C)CCN1N=CC=C1C(=O)NCC1(C(=O)[O-])CCCC1	REAL300004801813	0	46	0.0	-58.74	356.06	6.96	-51.78
CCC1=[NH+]C=CN1C(C)CC(=O)NCC1(C(=O)[O-])CCCC1	REAL300004801818	1	47	0.0	-53.19	361.85	8.75	-44.44
O=C([O-])C1(CNC(=O)C2CCC[N@H+](CC3=CC=CC(F)=C3)C2)CCCC1	REAL300004801832	0	53	0.0	-62.66	403.51	10.78	-51.88
O=C([O-])C1(CNC(=O)C2CCC[N@@H+](CC3=CC=CC(F)=C3)C2)CCCC1	REAL300004801832	1	53	0.0	-56.54	395.09	11.04	-45.50
O=C([O-])C1(CNC(=O)C2CCC[N@@H+]2CC2=CC=CC=N2)CCCC1	REAL300004801833	1	49	0.0	-46.38	376.73	8.61	-37.77
O=C([O-])C1(CNC(=O)C2CCC[N@H+]2CC2=CC=CC=N2)CCCC1	REAL300004801833	1	49	0.0	-48.75	367.42	7.88	-40.87
O=C([O-])C1(CNC(=O)CC[NH+]2CCN(C3=CC=CC=N3)CC2)CCCC1	REAL300004801837	0	54	0.0	-60.38	406.45	8.30	-52.08
CN1C=CN=C1C[NH+]1CCC(C(=O)NCC2(C(=O)[O-])CCCC2)CC1	REAL300004801882	1	53	0.0	-66.75	393.44	8.98	-57.77
O=C([O-])C1(CNC(=O)C2CC[N@@H+](C3CCCCC3)C2)CCCC1	REAL300004801883	0	53	0.0	-53.88	381.49	9.46	-44.42
O=C([O-])C1(CNC(=O)C2CC[N@H+](C3CCCCC3)C2)CCCC1	REAL300004801883	1	53	0.0	-57.17	381.29	9.40	-47.77
O=C([O-])C1(CNC(=O)C2C[N@H+](CC3=CC=CC=C3)CC23CCOC3)CCCC1	REAL300004801903	0	58	0.0	-65.29	428.96	9.53	-55.76
O=C([O-])C1(CNC(=O)C2C[N@@H+](CC3=CC=CC=C3)CC23CCOC3)CCCC1	REAL300004801903	1	58	0.0	-58.89	428.32	9.67	-49.22
CC(C)(C[NH+]1CCOCC1)C(=O)NCC1(C(=O)[O-])CCCC1	REAL300004801910	0	50	0.0	-52.27	356.69	6.62	-45.65
CC(C)[N@@H+]1CCC(C(=O)NCC2(C(=O)[O-])CCCC2)C(C2=CN(C)N=C2)C1	REAL300004801913	0	59	0.0	-64.36	423.74	9.19	-55.17
CC(C)[N@H+]1CCC(C(=O)NCC2(C(=O)[O-])CCCC2)C(C2=CN(C)N=C2)C1	REAL300004801913	1	59	0.0	-62.38	427.14	9.00	-53.38
CN1C=C(C2C[N@H+](C)CCC2C(=O)NCC2(C(=O)[O-])CCCC2)C=N1	REAL300004801914	0	53	0.0	-64.31	399.87	8.38	-55.93
CN1C=C(C2C[N@@H+](C)CCC2C(=O)NCC2(C(=O)[O-])CCCC2)C=N1	REAL300004801914	1	53	0.0	-57.91	391.27	8.07	-49.84
C[NH+]1CCN(CC2=CC=CC(C(=O)NCC3(C(=O)[O-])CCCC3)=C2)CC1	REAL300004801920	0	55	0.0	-72.89	412.67	8.44	-64.45
C[NH+]1CCN(CC2=CC=C(C(=O)NCC3(C(=O)[O-])CCCC3)C=C2)CC1	REAL300004801921	0	55	0.0	-67.16	411.79	8.27	-58.89
CN1CC[NH+](CC2=CC=C(C(=O)NCC3(C(=O)[O-])CCCC3)C=C2)CC1	REAL300004801921	1	55	0.0	-70.75	412.13	8.32	-62.43
CC[NH+](CC)CCOC1=CC=C(C(=O)NCC2(C(=O)[O-])CCCC2)C=C1	REAL300004801922	0	56	0.0	-70.45	415.23	9.87	-60.58
O=C([O-])C1(CNC(=O)C2=CC=C(C[NH+]3CCC(CO)CC3)C=C2)CCCC1	REAL300004802023	0	57	0.0	-73.69	427.29	8.18	-65.51
C[NH+](C)CC1=CC=CC(C(=O)NCC2(C(=O)[O-])CCCC2)=C1	REAL300004802027	0	46	0.0	-68.55	354.10	9.03	-59.52
O=C([O-])C1(CNC(=O)C2CCC[N@H+](CC3=CC=CC=C3)C2)CCCC1	REAL300004802028	0	53	0.0	-59.09	397.08	10.71	-48.38
O=C([O-])C1(CNC(=O)C2CCC[N@@H+](CC3=CC=CC=C3)C2)CCCC1	REAL300004802028	1	53	0.0	-55.22	390.72	10.93	-44.29
C[NH+](C)CC1=CC=CC=C1C(=O)NCC1(C(=O)[O-])CCCC1	REAL300004802084	0	46	0.0	-51.34	346.80	9.25	-42.09
CC[NH+]1CCN(CCC(=O)NCC2(C(=O)[O-])CCCC2)CC1	REAL300004802086	0	51	0.0	-64.29	373.34	6.04	-58.25
CCN1CC[NH+](CCC(=O)NCC2(C(=O)[O-])CCCC2)CC1	REAL300004802086	1	51	0.0	-57.29	374.51	6.20	-51.09
CC(C)C(C(=O)NCC1(C(=O)[O-])CCCC1)[NH+]1CCCCC1	REAL300004802089	0	52	0.0	-51.87	365.87	9.35	-42.52
C[NH+](C)C(C(=O)NCC1(C(=O)[O-])CCCC1)C1=CC=CC=C1	REAL300004802090	1	46	0.0	-52.99	350.55	9.03	-43.96
O=C([O-])C1(CNC(=O)C2(O)CC[N@H+](CC3=CC=CC=C3)C2)CCCC1	REAL300004802094	0	51	0.0	-57.19	388.96	6.96	-50.23
O=C([O-])C1(CNC(=O)C2(O)CC[N@@H+](CC3=CC=CC=C3)C2)CCCC1	REAL300004802094	1	51	0.0	-56.76	389.57	7.00	-49.76
CC(C)C1=[NH+]C=CN1CCC(=O)NCC1(C(=O)[O-])CCCC1	REAL300004802099	1	47	0.0	-53.39	365.53	8.81	-44.58
C[NH+](C)CC1=C(C(=O)NCC2(C(=O)[O-])CCCC2)OC2=CC=CC=C21	REAL300004802100	0	49	0.0	-62.23	381.24	9.38	-52.85
O=C([O-])C1(CNC(=O)C2CCC[N@@H+]2C2CCCC2)CCCC1	REAL300004802104	0	50	0.0	-50.09	363.19	9.15	-40.94
O=C([O-])C1(CNC(=O)C2CCC[N@H+]2C2CCCC2)CCCC1	REAL300004802104	1	50	0.0	-49.43	359.21	8.91	-40.52
CC(C)C(C(=O)NCC1(C(=O)[O-])CCCC1)[NH+]1CC(C)OC(C)C1	REAL300004802128	1	56	0.0	-46.24	393.66	8.59	-37.65
C[N@@H+]1CCC2=C(C1)C1=CC(C(=O)NCC3(C(=O)[O-])CCCC3)=CC=C1N2	REAL300004802156	1	51	0.0	-76.07	388.84	9.47	-66.60
C[N@H+]1CCC2=C(C1)C1=CC(C(=O)NCC3(C(=O)[O-])CCCC3)=CC=C1N2	REAL300004802156	1	51	0.0	-76.01	389.05	9.43	-66.58
CC[NH+](CC)CC1=CC=C(C(=O)NCC2(C(=O)[O-])CCCC2)O1	REAL300004802208	0	49	0.0	-61.89	376.10	8.72	-53.17
CC1=CC=C(N2CCC(C(=O)NCC3(C(=O)[O-])CCCC3)CC2)[NH+]=C1	REAL300004802209	1	52	0.0	-60.28	389.93	8.63	-51.65
C[N@H+](CC(=O)NCC1(C(=O)[O-])CCCC1)CC1=CC=CC=C1	REAL300004802210	1	46	0.0	-54.19	352.55	9.12	-45.07
C[N@@H+](CC(=O)NCC1(C(=O)[O-])CCCC1)CC1=CC=CC=C1	REAL300004802210	1	46	0.0	-53.57	349.60	9.33	-44.24
CC(C)[NH+]1CCN(C2=CC=C(C(=O)NCC3(C(=O)[O-])CCCC3)C=C2)CC1	REAL300004802213	0	58	0.0	-71.99	422.07	9.38	-62.61
O=C([O-])C1(CNC(=O)C2=CN(C3=CC=[NH+]C=C3)N=C2)CCCC1	REAL300004802224	1	41	0.0	-71.64	335.20	6.98	-64.66
CC1C[N@H+](CC2=CC=CC=C2)CC1C(=O)NCC1(C(=O)[O-])CCCC1	REAL300004802258	0	53	0.0	-60.86	397.04	10.53	-50.33
CC1C[N@@H+](CC2=CC=CC=C2)CC1C(=O)NCC1(C(=O)[O-])CCCC1	REAL300004802258	1	53	0.0	-62.43	398.43	10.68	-51.75
C[NH+](C)CCOC1=CC=C(C=CC(=O)NCC2(C(=O)[O-])CCCC2)C=C1	REAL300004802276	0	54	0.0	-72.23	418.39	10.00	-62.23
O=C([O-])C1(CNC(=O)C2=CC=C(C[NH+]3CCCCC3)O2)CCCC1	REAL300004802294	0	50	0.0	-64.63	382.05	9.22	-55.41
CC(C)(C)[N@@H+]1C[C@H](C(=O)NCC2(C(=O)[O-])CCCC2)[C@@H](C(F)(F)F)C1	REAL300004802325	0	52	0.0	-60.63	389.80	8.74	-51.89
CC(C)(C)[N@H+]1C[C@H](C(=O)NCC2(C(=O)[O-])CCCC2)[C@@H](C(F)(F)F)C1	REAL300004802325	1	52	0.0	-58.57	388.83	8.80	-49.77
O=C([O-])C1(CNC(=O)[C@]23CC[C@H]2C[N@H+](CC2=CC=CC=C2)C3)CCCC1	REAL300004802564	0	54	0.0	-63.04	404.86	11.02	-52.02
O=C([O-])C1(CNC(=O)[C@]23CC[C@H]2C[N@@H+](CC2=CC=CC=C2)C3)CCCC1	REAL300004802564	1	54	0.0	-64.83	407.10	10.99	-53.84
O=C([O-])C1(CNC(=O)C2CCCC[N@@H+]2CC2=CC=CC(F)=C2)CCCC1	REAL300004802596	1	53	0.0	-56.27	391.58	10.59	-45.68
O=C([O-])C1(CNC(=O)C2CCCC[N@H+]2CC2=CC=CC(F)=C2)CCCC1	REAL300004802596	1	53	0.0	-51.50	391.58	10.58	-40.92
C[N@@H+]1CC(C(=O)NCC2(C(=O)[O-])CCCC2)C(C(F)(F)F)C1	REAL300004802679	0	43	0.0	-55.38	339.88	7.27	-48.11
C[N@H+]1CC(C(=O)NCC2(C(=O)[O-])CCCC2)C(C(F)(F)F)C1	REAL300004802679	1	43	0.0	-51.52	333.02	7.09	-44.43
C[NH+](C)CCC1=CC=CC(C(=O)NCC2(C(=O)[O-])CCCC2)=C1	REAL300004803111	0	49	0.0	-71.55	376.54	9.86	-61.69
C[NH+](C)CCOC1=CC=C(C(=O)NCC2(C(=O)[O-])CCCC2)C=C1	REAL300004803117	0	50	0.0	-72.50	383.84	8.81	-63.69
O=C([O-])C1(CNC(=O)CC2CC[NH+](CC3=CC=CC=C3)CC2)CCCC1	REAL300004803196	0	56	0.0	-64.21	415.65	11.47	-52.74
CC1C[N@H+](CC2=CC=C(C(=O)NCC3(C(=O)[O-])CCCC3)C=C2)CCO1	REAL300004803198	1	54	0.0	-72.08	401.46	9.18	-62.90
CC1C[N@@H+](CC2=CC=C(C(=O)NCC3(C(=O)[O-])CCCC3)C=C2)CCO1	REAL300004803198	1	54	0.0	-72.04	401.47	9.20	-62.84
CC(C)C[N@@H+]1CCCC(C(=O)NCC2(C(=O)[O-])CCCC2)C1	REAL300004803284	0	52	0.0	-50.79	368.75	9.49	-41.30
CC(C)C[N@H+]1CCCC(C(=O)NCC2(C(=O)[O-])CCCC2)C1	REAL300004803284	1	52	0.0	-50.79	368.75	9.49	-41.30
C[N@@H+]1CCCC(C(C)(C)C(=O)NCC2(C(=O)[O-])CCCC2)C1	REAL300004803292	0	52	0.0	-67.80	358.25	8.23	-59.57
C[N@H+]1CCCC(C(C)(C)C(=O)NCC2(C(=O)[O-])CCCC2)C1	REAL300004803292	1	52	0.0	-67.80	358.25	8.23	-59.57
CSCC1CCN(C(=O)C[N@@H+]2CCCC(C(=O)[O-])C2)CC1	REAL300004803341	0	47	0.0	-43.82	350.62	8.79	-35.03
CSCC1CCN(C(=O)C[N@H+]2CCCC(C(=O)[O-])C2)CC1	REAL300004803341	1	47	0.0	-43.82	350.62	8.79	-35.03
O=C([O-])C1CCC[N@H+](CC(=O)N2CCN3N=C(C(F)(F)F)C=C3C2)C1	REAL300004803455	0	44	0.0	-56.53	355.63	7.57	-48.96
CC(C)(C)OC[C@H]1CCCCN1C(=O)C[N@@H+]1CCCC(C(=O)[O-])C1	REAL300004803572	0	56	0.0	-46.05	390.06	10.29	-35.76
CC(C)(C)OC[C@H]1CCCCN1C(=O)C[N@H+]1CCCC(C(=O)[O-])C1	REAL300004803572	1	56	0.0	-46.05	390.06	10.29	-35.76
O=C([O-])C1CCC[N@H+](CC(=O)N2CCN3N=C(C4CC4)C=C3C2)C1	REAL300004803686	0	48	0.0	-53.96	366.23	8.72	-45.24
O=C([O-])C1CCC[N@@H+](CC(=O)N2CCN3N=C(C4CC4)C=C3C2)C1	REAL300004803686	1	48	0.0	-53.96	366.23	8.72	-45.24
CC(C)(C)C1=NN2CCN(C(=O)C[N@@H+]3CCCC(C(=O)[O-])C3)CC2=C1	REAL300004803811	0	53	0.0	-54.59	396.49	9.07	-45.52
CC(C)(C)C1=NN2CCN(C(=O)C[N@H+]3CCCC(C(=O)[O-])C3)CC2=C1	REAL300004803811	1	53	0.0	-54.59	396.49	9.07	-45.52
CC1=C(C(=O)[O-])SC(NC(=O)C2CC[NH+](CC3=CC=CC=C3)CC2)=C1	REAL300004805180	0	47	0.0	-88.62	377.45	10.47	-78.15
CC1=C(C(=O)[O-])SC(NC(=O)C2CCC[N@@H+]2CC2=CC=CC=C2)=C1	REAL300004805936	1	44	0.0	-76.43	354.23	9.37	-67.06
CC1=C(C(=O)[O-])SC(NC(=O)C2CCC[N@H+]2CC2=CC=CC=C2)=C1	REAL300004805936	1	44	0.0	-76.46	354.06	9.36	-67.10
CC1=C(C(=O)[O-])SC(NC(=O)C2CC[NH+](C3CC3)CC2)=C1	REAL300004806870	0	41	0.0	-82.84	325.75	8.10	-74.74
CC1=C(C(=O)[O-])SC(NC(=O)C2CCC3=C[NH+]=C(C)N3C2)=C1	REAL300004806900	1	39	0.0	-74.31	324.71	7.99	-66.32
CC1=C(C(=O)[O-])SC(NC(=O)C(C[NH+]2CCCC2)C2=CC=CC=C2)=C1	REAL300004806901	0	47	0.0	-78.11	370.91	9.86	-68.25
CC1=NC(C[NH+]2CCC(C(=O)NC3=CC(C)=C(C(=O)[O-])S3)CC2)=CS1	REAL300004806975	1	46	0.0	-88.01	384.85	8.23	-79.78
CC1=C(C(=O)[O-])SC(NC(=O)C(C)N2CC[NH+](C)CC2)=C1	REAL300004806976	1	42	0.0	-79.61	329.62	5.07	-74.54
CC1=C(C(=O)[O-])SC(NC(=O)CCC2=CC=C(OCC[NH+](C)C)C=C2)=C1	REAL300004807062	0	50	0.0	-84.60	410.42	9.98	-74.62
CC1=C(C(=O)[O-])SC(NC(=O)C2=CC=CC(C[N@H+](C)CC3=CC=CC=C3)=C2)=C1	REAL300004807074	0	50	0.0	-85.72	411.19	12.33	-73.39
CC1=C(C(=O)[O-])SC(NC(=O)C2=CC=CC(C[N@@H+](C)CC3=CC=CC=C3)=C2)=C1	REAL300004807074	1	50	0.0	-85.75	411.08	12.33	-73.42
CC1=C(C(=O)[O-])SC(NC(=O)C2(C)CC[NH+](CC3=CC=CC=C3)CC2)=C1	REAL300004807076	0	50	0.0	-76.39	390.15	10.86	-65.53
CC1=C(C(=O)[O-])SC(NC(=O)C2=CN3C=[NH+]C=C3C=C2)=C1	REAL300004807135	0	32	0.0	-80.80	286.48	8.75	-72.05
CC1=C(C(=O)[O-])SC(NC(=O)C2(C[NH+](C)C)CCCCC2)=C1	REAL300004807165	0	46	0.0	-84.25	340.69	8.82	-75.43
CC1=C(C(=O)[O-])SC(NC(=O)CC[N@@H+](C)C2CCCCC2)=C1	REAL300004807169	0	46	0.0	-83.46	354.77	8.83	-74.63
CC1=C(C(=O)[O-])SC(NC(=O)CC[N@H+](C)C2CCCCC2)=C1	REAL300004807169	1	46	0.0	-83.45	354.77	8.83	-74.62
CC1=C(C(=O)[O-])SC(NC(=O)C2=CC=C(NC3=CC=[NH+]C=C3)C=C2)=C1	REAL300004807249	0	40	0.0	-87.81	345.53	7.87	-79.94
CC1=C(C(=O)[O-])SC(NC(=O)C2=C(C3=CC=CC=C3)N(CC[NH+](C)C)N=C2)=C1	REAL300004807254	0	50	0.0	-86.42	413.76	10.07	-76.35
CC1=C(C(=O)[O-])SC(NC(=O)C2CCCC[N@@H+]2C2CCCC2)=C1	REAL300004807278	0	47	0.0	-75.36	348.99	9.16	-66.20
CC1=C(C(=O)[O-])SC(NC(=O)C2CCCC[N@H+]2C2CCCC2)=C1	REAL300004807278	1	47	0.0	-73.22	353.89	9.05	-64.17
CC1=C(C(=O)[O-])SC(NC(=O)C2CCC([NH+]3CCOCC3)CC2)=C1	REAL300004807279	0	48	0.0	-74.97	361.54	7.35	-67.62
CC1=C(C(=O)[O-])SC(NC(=O)CCCN2C=C[NH+]=C2C)=C1	REAL300004807311	1	38	0.0	-77.98	327.32	8.15	-69.83
CC1=C(C(=O)[O-])SC(NC(=O)CCCC[NH+]2CCOCC2)=C1	REAL300004807312	1	44	0.0	-85.00	354.61	6.82	-78.18
CC[N@H+](CC1=CC=C(C(=O)NC2=CC(C)=C(C(=O)[O-])S2)C=C1)C(C)C	REAL300004807314	0	49	0.0	-85.69	379.45	10.18	-75.51
CC[N@@H+](CC1=CC=C(C(=O)NC2=CC(C)=C(C(=O)[O-])S2)C=C1)C(C)C	REAL300004807314	1	49	0.0	-85.92	373.83	9.92	-76.00
CC1=C(C(=O)[O-])SC(NC(=O)C2CC[N@H+](CC3=CC=CC=C3)C2)=C1	REAL300004807338	0	44	0.0	-82.33	361.06	9.67	-72.66
CC1=C(C(=O)[O-])SC(NC(=O)C2CC[N@@H+](CC3=CC=CC=C3)C2)=C1	REAL300004807338	1	44	0.0	-82.42	361.16	9.70	-72.72
CC1=C(C(=O)[O-])SC(NC(=O)C2CC[NH+](C3CCSC3)CC2)=C1	REAL300004807339	0	45	0.0	-91.15	360.14	9.12	-82.03
CC1=C(C(=O)[O-])SC(NC(=O)C(C2=CC=CC=C2)N2CC[NH+](C)CC2)=C1	REAL300004807367	1	49	0.0	-79.49	392.91	8.40	-71.09
CC1=C(C(=O)[O-])SC(NC(=O)CC2([NH+]3CCOCC3)CCCC2)=C1	REAL300004807368	0	48	0.0	-83.64	353.08	7.08	-76.56
CC1=C(C(=O)[O-])SC(NC(=O)C(C)[N@H+](C)CC2=CC=CC=C2)=C1	REAL300004807373	1	43	0.0	-81.15	351.27	9.23	-71.92
CC1=C(C(=O)[O-])SC(NC(=O)C(C)[N@@H+](C)CC2=CC=CC=C2)=C1	REAL300004807373	1	43	0.0	-80.58	351.09	9.23	-71.35
CC1=C(C(=O)[O-])SC(NC(=O)C2CCC[N@H+](CCC3=CC=CC=C3)C2)=C1	REAL300004807384	0	50	0.0	-85.26	400.01	11.28	-73.98
CC1=C(C(=O)[O-])SC(NC(=O)C2CCC[N@@H+](CCC3=CC=CC=C3)C2)=C1	REAL300004807384	1	50	0.0	-76.38	393.75	11.50	-64.88
CC1=C(C(=O)[O-])SC(NC(=O)C2=CC=C(C[NH+](C)C)N=C2)=C1	REAL300004807412	0	39	0.0	-85.92	330.27	6.87	-79.05
CCC[NH+](CCC)CCCC(=O)NC1=CC(C)=C(C(=O)[O-])S1	REAL300004807423	0	48	0.0	-81.83	374.42	9.16	-72.67
CC[N@H+](C)C(C(=O)NC1=CC(C)=C(C(=O)[O-])S1)C1=CC=CC=C1	REAL300004807425	1	43	0.0	-77.37	343.77	9.16	-68.21
CC[N@@H+](C)C(C(=O)NC1=CC(C)=C(C(=O)[O-])S1)C1=CC=CC=C1	REAL300004807425	1	43	0.0	-75.16	349.65	9.35	-65.81
CC[NH+](CC)C(C(=O)NC1=CC(C)=C(C(=O)[O-])S1)C1=CC=CC=C1	REAL300004807430	0	46	0.0	-77.65	355.70	9.65	-68.00
CC1=C(C(=O)[O-])SC(NC(=O)CN2C=C[NH+]=C2C(C)C)=C1	REAL300004807436	1	38	0.0	-74.74	322.01	7.97	-66.77
CC1=C(C(=O)[O-])SC(NC(=O)C2=CC=C(C[NH+]3CCCC3)C=C2)=C1	REAL300004807452	0	44	0.0	-88.92	359.27	9.88	-79.04
CC1=C(C(=O)[O-])SC(NC(=O)C2=CC=CC(C[NH+]3CCCCC3)=C2)=C1	REAL300004807459	0	47	0.0	-81.58	376.04	10.58	-71.00
CCN1CCC([NH+]2CCC(C(=O)NC3=CC(C)=C(C(=O)[O-])S3)CC2)CC1	REAL300004807466	0	55	0.0	-85.94	410.12	8.05	-77.89
CC1=C(C(=O)[O-])SC(NC(=O)C2=CC=C(C[NH+]3CC(C)OC(C)C3)C=C2)=C1	REAL300004807473	1	51	0.0	-92.19	409.33	9.62	-82.57
CC1=C(C(=O)[O-])SC(NC(=O)CC2C[N@H+](CC3=CC=CC=C3)CCO2)=C1	REAL300004807484	1	48	0.0	-93.10	383.90	9.64	-83.46
CC1=C(C(=O)[O-])SC(NC(=O)CC2C[N@@H+](CC3=CC=CC=C3)CCO2)=C1	REAL300004807484	1	48	0.0	-89.85	390.68	9.69	-80.16
CC1=C(C(=O)[O-])SC(NC(=O)C2CCCC[N@@H+]2CC2=CC=CC=C2)=C1	REAL300004807500	1	47	0.0	-77.07	375.02	10.37	-66.70
CC1=C(C(=O)[O-])SC(NC(=O)C2CCCC[N@H+]2CC2=CC=CC=C2)=C1	REAL300004807500	1	47	0.0	-78.08	365.54	10.21	-67.87
CC1=C(C(=O)[O-])SC(NC(=O)C2=C(C)N(C3=CC=[NH+]C=C3)N=C2)=C1	REAL300004807502	1	38	0.0	-86.97	332.08	7.13	-79.84
CC1=C(C(=O)[O-])SC(NC(=O)C2=CC=C(C[NH+]3CCCCC3)C=C2)=C1	REAL300004807510	0	47	0.0	-89.25	376.02	10.59	-78.66
CC1=C(C(=O)[O-])SC(NC(=O)C2=NOC(C[NH+]3CCCC3)=C2)=C1	REAL300004807522	1	40	0.0	-84.09	340.84	7.42	-76.67
CC1=C(C(=O)[O-])SC(NC(=O)C2=CC=C(CC[NH+](C)C)C=C2)=C1	REAL300004807523	0	43	0.0	-90.80	356.95	9.57	-81.23
CC1=C(C(=O)[O-])SC(NC(=O)C(C)[NH+]2CCC(CC3=CC=CC=C3)CC2)=C1	REAL300004807549	1	53	0.0	-78.10	414.57	11.71	-66.39
CC1=C(C(=O)[O-])SC(NC(=O)C[N@H+](C)CCC2=CC=CC=C2)=C1	REAL300004807596	1	43	0.0	-84.04	355.49	9.68	-74.36
CC1=C(C(=O)[O-])SC(NC(=O)C[N@@H+](C)CCC2=CC=CC=C2)=C1	REAL300004807596	1	43	0.0	-84.05	355.47	9.67	-74.38
COCCOCC[N@H+](C)CCC(=O)NC1=CC(C)=C(C(=O)[O-])S1	REAL300004807597	0	47	0.0	-82.67	384.48	5.86	-76.81
COCCOCC[N@@H+](C)CCC(=O)NC1=CC(C)=C(C(=O)[O-])S1	REAL300004807597	1	47	0.0	-83.94	384.53	5.86	-78.08
CC1=C(C(=O)[O-])SC(NC(=O)CC2(O)CCC[N@@H+](C)C2)=C1	REAL300004807601	0	41	0.0	-75.13	316.96	5.30	-69.83
CC1=C(C(=O)[O-])SC(NC(=O)CC2(O)CCC[N@H+](C)C2)=C1	REAL300004807601	1	41	0.0	-74.51	326.65	5.50	-69.01
CC1=C(C(=O)[O-])SC(NC(=O)CCC[NH+]2CCN(C3=CC=CC=C3)CC2)=C1	REAL300004807611	0	52	0.0	-87.06	410.65	9.38	-77.68
CCCCCC[N@H+](C)CC(=O)NC1=CC(C)=C(C(=O)[O-])S1	REAL300004807615	0	45	0.0	-81.86	360.07	9.00	-72.86
CCCCCC[N@@H+](C)CC(=O)NC1=CC(C)=C(C(=O)[O-])S1	REAL300004807615	1	45	0.0	-81.80	360.06	9.00	-72.80
CC1=C(C(=O)[O-])SC(NC(=O)C2=CC3=C[NH+]=CN3C=C2)=C1	REAL300004807627	1	32	0.0	-86.89	286.75	8.75	-78.14
CC1=C(C(=O)[O-])SC(NC(=O)C[N@@H+](C)C2CCSC2)=C1	REAL300004807645	1	38	0.0	-85.39	315.83	7.47	-77.92
CC1=C(C(=O)[O-])SC(NC(=O)C[N@H+](C)C2CCSC2)=C1	REAL300004807645	1	38	0.0	-84.45	315.61	7.49	-76.96
CC1=C(C(=O)[O-])SC(NC(=O)CCN2CC[NH+](C(C)C)CC2)=C1	REAL300004807660	0	48	0.0	-81.42	366.59	6.03	-75.39
CC1=C(C(=O)[O-])SC(NC(=O)CCCN2CC[NH+](C(C)C)CC2)=C1	REAL300004807661	0	51	0.0	-78.08	393.20	7.22	-70.86
CC1=C(C(=O)[O-])SC(NC(=O)CCC[NH+]2CCN(C(C)C)CC2)=C1	REAL300004807661	1	51	0.0	-82.72	390.01	7.05	-75.67
CC1=C(C(=O)[O-])SC(NC(=O)C2CCCC3CCC[N@@H+]32)=C1	REAL300004807662	0	41	0.0	-76.92	312.95	7.78	-69.14
CC1=C(C(=O)[O-])SC(NC(=O)C2CCCC3CCC[N@H+]32)=C1	REAL300004807662	1	41	0.0	-76.86	313.13	7.80	-69.06
CC1=C(C(=O)[O-])SC(NC(=O)C2=CN(CC[NH+](C)C)N=C2)=C1	REAL300004807664	0	40	0.0	-87.50	340.63	6.74	-80.76
CC1=C(C(=O)[O-])SC(NC(=O)CC[NH+]2CCN(C3=CC(C)=CC=C3)CC2)=C1	REAL300004807671	0	52	0.0	-87.40	410.55	9.24	-78.16
CC1=C(C(=O)[O-])SC(NC(=O)CC[NH+]2CCN(C3=CC=CC=C3)CC2)=C1	REAL300004807673	0	49	0.0	-87.39	388.64	8.54	-78.85
CC1=C(C(=O)[O-])SC(NC(=O)C2CCC[N@H+](CC3=CC=CN=C3)C2)=C1	REAL300004807676	0	46	0.0	-84.51	366.15	8.87	-75.64
CC1=C(C(=O)[O-])SC(NC(=O)C2CCC[N@@H+](CC3=CC=CN=C3)C2)=C1	REAL300004807676	1	46	0.0	-79.97	366.06	8.78	-71.19
CC1=C(C(=O)[O-])SC(NC(=O)CC2CC[N@H+](CC3=CC=CC=C3)C2)=C1	REAL300004807709	0	47	0.0	-86.22	379.24	10.40	-75.82
CC1=C(C(=O)[O-])SC(NC(=O)CC2CC[N@@H+](CC3=CC=CC=C3)C2)=C1	REAL300004807709	1	47	0.0	-86.91	381.41	10.48	-76.43
CC1=C(C(=O)[O-])SC(NC(=O)C2=NN(CC[NH+](C)C)C=C2)=C1	REAL300004807724	0	40	0.0	-92.58	340.99	6.75	-85.83
CC1=C(C(=O)[O-])SC(NC(=O)C2=CC=NN2CC[NH+](C)C)=C1	REAL300004807725	0	40	0.0	-69.21	336.07	6.72	-62.49
CCC1=[NH+]C=CN1C(C)CC(=O)NC1=CC(C)=C(C(=O)[O-])S1	REAL300004807731	1	41	0.0	-75.25	342.30	8.45	-66.80
CC1=C(C(=O)[O-])SC(NC(=O)C2=NNC(C3CCC[N@H+]3C)=C2)=C1	REAL300004807735	1	41	0.0	-86.26	342.10	6.32	-79.94
CC1=C(C(=O)[O-])SC(NC(=O)C2=NNC(C3CCC[N@@H+]3C)=C2)=C1	REAL300004807735	1	41	0.0	-86.09	342.53	6.30	-79.79
CC1=C(C(=O)[O-])SC(NC(=O)C2CCC[N@H+](CC3=CC=CC(F)=C3)C2)=C1	REAL300004807747	0	47	0.0	-84.98	377.64	10.70	-74.28
CC1=C(C(=O)[O-])SC(NC(=O)C2CCC[N@@H+](CC3=CC=CC(F)=C3)C2)=C1	REAL300004807747	1	47	0.0	-79.26	377.61	10.69	-68.57
CC1=C(C(=O)[O-])SC(NC(=O)C(C)C[NH+]2CCOCC2)=C1	REAL300004807752	1	41	0.0	-82.36	327.68	5.99	-76.37
CC1=C(C(=O)[O-])SC(NC(=O)CC[NH+]2CCN(C3=CC=CC=N3)CC2)=C1	REAL300004807753	0	48	0.0	-86.43	386.90	7.99	-78.44
CC1=C(C(=O)[O-])SC(NC(=O)C2CC[N@@H+](C3CCCCC3)C2)=C1	REAL300004807808	0	47	0.0	-79.90	361.82	9.16	-70.74
CC1=C(C(=O)[O-])SC(NC(=O)C2CC[N@H+](C3CCCCC3)C2)=C1	REAL300004807808	1	47	0.0	-80.70	361.04	9.10	-71.60
CC1=C(C(=O)[O-])SC(NC(=O)C23CCC[NH+](CCC2)C3)=C1	REAL300004807827	0	41	0.0	-80.28	313.74	7.43	-72.85
CC1=C(C(=O)[O-])SC(NC(=O)C2CCC3CCCC[N@@H+]32)=C1	REAL300004807831	0	41	0.0	-73.79	324.23	8.21	-65.58
CC1=C(C(=O)[O-])SC(NC(=O)C2CCC3CCCC[N@H+]32)=C1	REAL300004807831	1	41	0.0	-76.49	317.24	7.73	-68.76
CC1=C(C(=O)[O-])SC(NC(=O)C(C)(C)C[NH+]2CCOCC2)=C1	REAL300004807839	1	44	0.0	-77.37	337.15	6.32	-71.05
CC1=C(C(=O)[O-])SC(NC(=O)C2CC[N@@H+](C(C)C)CC2C2=CN(C)N=C2)=C1	REAL300004807844	0	53	0.0	-90.88	407.57	8.72	-82.16
CC1=C(C(=O)[O-])SC(NC(=O)C2CC[N@H+](C(C)C)CC2C2=CN(C)N=C2)=C1	REAL300004807844	1	53	0.0	-83.19	404.25	8.89	-74.30
CC1=C(C(=O)[O-])SC(NC(=O)C2CC[N@@H+](C)CC2C2=CN(C)N=C2)=C1	REAL300004807845	0	47	0.0	-93.18	372.75	7.61	-85.57
CC1=C(C(=O)[O-])SC(NC(=O)C2CC[N@H+](C)CC2C2=CN(C)N=C2)=C1	REAL300004807845	1	47	0.0	-90.18	371.68	7.79	-82.39
CC1=C(C(=O)[O-])SC(NC(=O)C2=CC=CC(CN3CC[NH+](C)CC3)=C2)=C1	REAL300004807850	0	49	0.0	-83.68	393.10	8.15	-75.53
CC1=C(C(=O)[O-])SC(NC(=O)C2=CC=C(CN3CC[NH+](C)CC3)C=C2)=C1	REAL300004807851	0	49	0.0	-85.01	393.08	8.16	-76.85
CC1=C(C(=O)[O-])SC(NC(=O)C2=CC=C(C[NH+]3CCN(C)CC3)C=C2)=C1	REAL300004807851	1	49	0.0	-90.20	392.54	8.04	-82.16
CC[NH+](CC)CCOC1=CC=C(C(=O)NC2=CC(C)=C(C(=O)[O-])S2)C=C1	REAL300004807852	0	50	0.0	-87.43	399.45	9.87	-77.56
CC1=C(C(=O)[O-])SC(NC(=O)C2CC[NH+](C(C)C)CC2)=C1	REAL300004807859	0	43	0.0	-82.96	331.62	7.85	-75.11
CC1=C(C(=O)[O-])SC(NC(=O)C2=CC=C(C[NH+]3CCC(CO)CC3)C=C2)=C1	REAL300004807976	0	51	0.0	-91.76	407.69	7.90	-83.86
CC1=C(C(=O)[O-])SC(NC(=O)C2=CC=CC(C[NH+](C)C)=C2)=C1	REAL300004807980	0	40	0.0	-82.49	334.47	8.72	-73.77
CC1=C(C(=O)[O-])SC(NC(=O)C2CCC[N@H+](CC3=CC=CC=C3)C2)=C1	REAL300004807981	0	47	0.0	-78.27	371.23	10.63	-67.64
CC1=C(C(=O)[O-])SC(NC(=O)C2CCC[N@@H+](CC3=CC=CC=C3)C2)=C1	REAL300004807981	1	47	0.0	-80.21	377.44	10.42	-69.79
C#CC[NH+]1CCC(C(=O)NC2=CC(C)=C(C(=O)[O-])S2)CC1	REAL300004808048	0	39	0.0	-86.17	325.57	8.04	-78.13
CCC[N@@H+]1CCCCC1C(=O)NC1=CC(C)=C(C(=O)[O-])S1	REAL300004808050	0	43	0.0	-77.32	328.20	8.04	-69.28
CCC[N@H+]1CCCCC1C(=O)NC1=CC(C)=C(C(=O)[O-])S1	REAL300004808050	1	43	0.0	-77.32	328.19	8.05	-69.27
CC1=C(C(=O)[O-])SC(NC(=O)C2=CC=CC=C2C[NH+](C)C)=C1	REAL300004808052	0	40	0.0	-65.35	327.16	8.96	-56.39
CC[NH+]1CCN(CCC(=O)NC2=CC(C)=C(C(=O)[O-])S2)CC1	REAL300004808054	0	45	0.0	-82.69	353.79	5.74	-76.95
CC1=C(C(=O)[O-])SC(NC(=O)C(C(C)C)[NH+]2CCCCC2)=C1	REAL300004808056	0	46	0.0	-75.98	348.11	9.02	-66.96
CC1=C(C(=O)[O-])SC(NC(=O)C(C2=CC=CC=C2)[NH+](C)C)=C1	REAL300004808057	1	40	0.0	-75.75	331.08	8.72	-67.03
CC1=C(C(=O)[O-])SC(NC(=O)C2(O)CC[N@H+](CC3=CC=CC=C3)C2)=C1	REAL300004808061	0	45	0.0	-78.61	370.22	6.68	-71.93
CC1=C(C(=O)[O-])SC(NC(=O)C2(O)CC[N@@H+](CC3=CC=CC=C3)C2)=C1	REAL300004808061	1	45	0.0	-79.59	369.68	6.71	-72.88
CC1=C(C(=O)[O-])SC(NC(=O)CCN2C=C[NH+]=C2C(C)C)=C1	REAL300004808067	1	41	0.0	-74.73	341.75	8.39	-66.34
CC1=C(C(=O)[O-])SC(NC(=O)C2=C(C[NH+](C)C)C3=CC=CC=C3O2)=C1	REAL300004808068	0	43	0.0	-68.48	355.55	9.06	-59.42
CC1=C(C(=O)[O-])SC(NC(=O)C2CCC[N@@H+]2C2CCCC2)=C1	REAL300004808073	0	44	0.0	-80.35	333.15	8.44	-71.91
CC1=C(C(=O)[O-])SC(NC(=O)C2CCC[N@H+]2C2CCCC2)=C1	REAL300004808073	1	44	0.0	-77.50	342.27	8.62	-68.88
CC1=C(C(=O)[O-])SC(NC(=O)C(C)[NH+]2CCCCCC2)=C1	REAL300004808102	0	43	0.0	-74.95	325.36	7.69	-67.26
CC1=C(C(=O)[O-])SC(NC(=O)C2=CC=C3NC4=C(C[N@H+](C)CC4)C3=C2)=C1	REAL300004808137	1	45	0.0	-86.21	369.26	9.17	-77.04
CC1=C(C(=O)[O-])SC(NC(=O)C2=CC=C3NC4=C(C[N@@H+](C)CC4)C3=C2)=C1	REAL300004808137	1	45	0.0	-86.04	369.46	9.14	-76.90
CC[NH+](CC)CC1=CC=C(C(=O)NC2=CC(C)=C(C(=O)[O-])S2)O1	REAL300004808195	0	43	0.0	-85.36	352.12	8.15	-77.21
CC1=C(C(=O)[O-])SC(NC(=O)CCCC[NH+]2CCCC2)=C1	REAL300004808196	0	43	0.0	-81.61	347.67	8.55	-73.06
CC1=C(C(=O)[O-])SC(NC(=O)C2CCN(C3=CC=C(C)C=[NH+]3)CC2)=C1	REAL300004808198	1	46	0.0	-80.11	370.38	8.31	-71.80
CC1=C(C(=O)[O-])SC(NC(=O)C[N@@H+](C)CC2=CC=CC=C2)=C1	REAL300004808199	1	40	0.0	-85.49	332.99	8.84	-76.65
CC1=C(C(=O)[O-])SC(NC(=O)C[N@H+](C)CC2=CC=CC=C2)=C1	REAL300004808199	1	40	0.0	-85.51	333.01	8.84	-76.67
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CC1=C(C(=O)[O-])SC(NC(=O)C2=NOC(C[NH+](C)C)=C2)=C1	REAL300004808247	1	36	0.0	-85.80	315.43	6.28	-79.52
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CC(C(=O)N1CCOC2=CC=CC=C2C1C(=O)[O-])N1CC[NH+](C)CC1	REAL300004812273	1	50	0.0	-75.14	368.20	6.68	-68.46
C[N@@H+]1CCCC[C@H]1C(=O)N1CCOC2=CC=CC=C2C1C(=O)[O-]	REAL300004812305	0	45	0.0	-62.46	332.19	8.30	-54.16
C[N@H+]1CCCC[C@H]1C(=O)N1CCOC2=CC=CC=C2C1C(=O)[O-]	REAL300004812305	1	45	0.0	-62.39	320.31	7.72	-54.67
C[NH+]1CCC(C(=O)N2CCOC3=CC=CC=C3C2C(=O)[O-])CC1	REAL300004812372	0	45	0.0	-77.29	333.36	8.19	-69.10
O=C([O-])C1C2=CC=CC=C2OCCN1C(=O)C1=CN2C=[NH+]C=C2C=C1	REAL300004812399	0	40	0.0	-69.73	327.48	10.13	-59.60
C[NH+](C)CC1(C(=O)N2CCOC3=CC=CC=C3C2C(=O)[O-])CCCCC1	REAL300004812429	0	54	0.0	-73.17	356.36	9.65	-63.52
C[N@H+](CCC(=O)N1CCOC2=CC=CC=C2C1C(=O)[O-])C1CCCCC1	REAL300004812433	0	54	0.0	-70.55	391.11	10.44	-60.11
C[N@@H+](CCC(=O)N1CCOC2=CC=CC=C2C1C(=O)[O-])C1CCCCC1	REAL300004812433	1	54	0.0	-70.98	391.13	10.44	-60.54
C[N@@H+]1CCCC1C(=O)N1CCOC2=CC=CC=C2C1C(=O)[O-]	REAL300004812446	0	42	0.0	-64.94	311.29	7.28	-57.66
C[N@H+]1CCCC1C(=O)N1CCOC2=CC=CC=C2C1C(=O)[O-]	REAL300004812446	1	42	0.0	-64.00	315.40	7.64	-56.36
C[NH+]1CCC(C(=O)N2CCOC3=CC=CC=C3C2C(=O)[O-])CC1	REAL300004812493	0	45	0.0	-77.29	333.36	8.19	-69.10
O=C([O-])C1C2=CC=CC=C2OCCN1C(=O)C1=CC=C(NC2=CC=[NH+]C=C2)C=C1	REAL300004812496	0	48	0.0	-79.30	372.07	8.77	-70.53
O=C([O-])C1C2=CC=CC=C2OCCN1C(=O)C1CCC([NH+]2CCOCC2)CC1	REAL300004812507	0	56	0.0	-79.91	403.33	8.91	-71.00
CC1=[NH+]C=CN1CCCC(=O)N1CCOC2=CC=CC=C2C1C(=O)[O-]	REAL300004812539	1	46	0.0	-70.95	363.72	9.73	-61.22
O=C([O-])C1C2=CC=CC=C2OCCN1C(=O)CCCC[NH+]1CCOCC1	REAL300004812540	1	52	0.0	-78.05	390.98	8.41	-69.64
CC[N@H+](CC1=CC=C(C(=O)N2CCOC3=CC=CC=C3C2C(=O)[O-])C=C1)C(C)C	REAL300004812542	0	57	0.0	-80.67	417.32	11.50	-69.17
CC[N@@H+](CC1=CC=C(C(=O)N2CCOC3=CC=CC=C3C2C(=O)[O-])C=C1)C(C)C	REAL300004812542	1	57	0.0	-84.19	409.33	11.31	-72.88
C[N@@H+]1CCC[C@@H]1C(=O)N1CCOC2=CC=CC=C2C1C(=O)[O-]	REAL300004812545	0	42	0.0	-62.46	312.19	7.30	-55.16
C[N@H+]1CCC[C@@H]1C(=O)N1CCOC2=CC=CC=C2C1C(=O)[O-]	REAL300004812545	1	42	0.0	-62.98	312.44	7.55	-55.43
O=C([O-])C1C2=CC=CC=C2OCCN1C(=O)C1CC[N@H+](CC2=CC=CC=C2)C1	REAL300004812582	0	52	0.0	-72.21	393.55	11.08	-61.13
O=C([O-])C1C2=CC=CC=C2OCCN1C(=O)C1CC[N@@H+](CC2=CC=CC=C2)C1	REAL300004812582	1	52	0.0	-71.68	394.35	11.12	-60.56
O=C([O-])C1C2=CC=CC=C2OCCN1C(=O)C1CC[NH+](C2CCSC2)CC1	REAL300004812583	0	53	0.0	-78.68	394.26	10.49	-68.19
O=C([O-])C1C2=CC=CC=C2OCCN1C(=O)CC1([NH+]2CCOCC2)CCCC1	REAL300004812607	0	56	0.0	-70.56	389.41	8.70	-61.86
CCC(C(=O)N1CCOC2=CC=CC=C2C1C(=O)[O-])[NH+](CC)CC	REAL300004812611	0	50	0.0	-58.22	355.67	8.98	-49.24
CC(C(=O)N1CCOC2=CC=CC=C2C1C(=O)[O-])[N@H+](C)CC1=CC=CC=C1	REAL300004812613	0	51	0.0	-63.97	386.04	10.74	-53.23
CC(C(=O)N1CCOC2=CC=CC=C2C1C(=O)[O-])[N@@H+](C)CC1=CC=CC=C1	REAL300004812613	1	51	0.0	-63.64	382.68	10.58	-53.06
C[NH+](C)CC1=CC=C(C(=O)N2CCOC3=CC=CC=C3C2C(=O)[O-])C=N1	REAL300004812633	0	47	0.0	-80.39	365.57	8.07	-72.32
CCC[NH+](CCC)CCCC(=O)N1CCOC2=CC=CC=C2C1C(=O)[O-]	REAL300004812637	0	56	0.0	-73.00	415.22	11.03	-61.97
C[N@@H+]1CCOC(C(=O)N2CCOC3=CC=CC=C3C2C(=O)[O-])C1	REAL300004812639	1	43	0.0	-74.83	326.50	7.04	-67.79
C[N@H+]1CCOC(C(=O)N2CCOC3=CC=CC=C3C2C(=O)[O-])C1	REAL300004812639	1	43	0.0	-78.64	324.80	7.00	-71.64
CC(C)C1=[NH+]C=CN1CC(=O)N1CCOC2=CC=CC=C2C1C(=O)[O-]	REAL300004812646	1	46	0.0	-61.28	358.46	9.53	-51.75
O=C([O-])C1C2=CC=CC=C2OCCN1C(=O)C1=CC=C(C[NH+]2CCCC2)C=C1	REAL300004812661	0	52	0.0	-83.98	394.82	11.09	-72.89
O=C([O-])C1C2=CC=CC=C2OCCN1C(=O)C1=CC=CC(C[NH+]2CCCCC2)=C1	REAL300004812666	0	55	0.0	-75.70	411.42	11.77	-63.93
C[NH+](C)CC1(C(=O)N2CCOC3=CC=CC=C3C2C(=O)[O-])CC1	REAL300004812669	0	45	0.0	-61.69	341.12	8.35	-53.34
C[NH+](C)CCCCC(=O)N1CCOC2=CC=CC=C2C1C(=O)[O-]	REAL300004812677	0	47	0.0	-76.76	358.08	8.97	-67.79
CC1=C(C(=O)N2CCOC3=CC=CC=C3C2C(=O)[O-])C=NN1C1=CC=[NH+]C=C1	REAL300004812698	1	46	0.0	-80.66	367.80	8.34	-72.32
O=C([O-])C1C2=CC=CC=C2OCCN1C(=O)C1=CC=C(C[NH+]2CCCCC2)C=C1	REAL300004812701	0	55	0.0	-84.16	411.57	11.80	-72.36
O=C([O-])C1C2=CC=CC=C2OCCN1C(=O)C1=NOC(C[NH+]2CCCC2)=C1	REAL300004812712	1	48	0.0	-81.05	370.06	9.27	-71.78
C[NH+](C)CCC1=CC=C(C(=O)N2CCOC3=CC=CC=C3C2C(=O)[O-])C=C1	REAL300004812713	0	51	0.0	-88.00	390.56	10.73	-77.27
CNC1=[NH+]C(C)=CC=C1C(=O)N1CCOC2=CC=CC=C2C1C(=O)[O-]	REAL300004812718	1	44	0.0	-62.78	343.51	7.32	-55.46
O=C([O-])C1C2=CC=CC=C2OCCN1C(=O)C1C[N@H+](CC2=CC=CC=C2)CCO1	REAL300004812719	1	53	0.0	-70.52	393.05	10.36	-60.16
O=C([O-])C1C2=CC=CC=C2OCCN1C(=O)C1C[N@@H+](CC2=CC=CC=C2)CCO1	REAL300004812719	1	53	0.0	-69.20	403.20	10.60	-58.60
CCC[N@H+](C)CC(=O)N1CCOC2=CC=CC=C2C1C(=O)[O-]	REAL300004812726	0	44	0.0	-64.47	332.01	8.21	-56.26
CCC[N@@H+](C)CC(=O)N1CCOC2=CC=CC=C2C1C(=O)[O-]	REAL300004812726	1	44	0.0	-64.40	331.94	8.20	-56.20
C[N@H+](CC(=O)N1CCOC2=CC=CC=C2C1C(=O)[O-])C1CCC1	REAL300004812740	0	45	0.0	-61.56	338.92	8.76	-52.80
C[N@@H+](CC(=O)N1CCOC2=CC=CC=C2C1C(=O)[O-])C1CCC1	REAL300004812740	1	45	0.0	-62.54	338.79	8.72	-53.82
C[N@H+](CC(=O)N1CCOC2=CC=CC=C2C1C(=O)[O-])CC(C)(C)C	REAL300004812767	0	50	0.0	-62.96	362.86	9.35	-53.61
C[N@@H+](CC(=O)N1CCOC2=CC=CC=C2C1C(=O)[O-])CC(C)(C)C	REAL300004812767	1	50	0.0	-63.56	363.21	9.38	-54.18
C[N@H+](CCC1=CC=CC=C1)CC(=O)N1CCOC2=CC=CC=C2C1C(=O)[O-]	REAL300004812769	0	51	0.0	-67.67	391.81	11.19	-56.48
C[N@@H+](CCC1=CC=CC=C1)CC(=O)N1CCOC2=CC=CC=C2C1C(=O)[O-]	REAL300004812769	1	51	0.0	-67.53	391.91	11.24	-56.29
COCCOCC[N@H+](C)CCC(=O)N1CCOC2=CC=CC=C2C1C(=O)[O-]	REAL300004812770	0	55	0.0	-70.70	420.87	7.46	-63.24
COCCOCC[N@@H+](C)CCC(=O)N1CCOC2=CC=CC=C2C1C(=O)[O-]	REAL300004812770	1	55	0.0	-72.88	420.93	7.46	-65.42
CC[C@@H](C(=O)N1CCOC2=CC=CC=C2C1C(=O)[O-])[NH+](C)C	REAL300004812773	0	44	0.0	-62.71	319.19	7.65	-55.06
C[N@@H+]1CCCC(O)(CC(=O)N2CCOC3=CC=CC=C3C2C(=O)[O-])C1	REAL300004812775	0	49	0.0	-68.54	353.32	6.95	-61.59
C[N@H+]1CCCC(O)(CC(=O)N2CCOC3=CC=CC=C3C2C(=O)[O-])C1	REAL300004812775	1	49	0.0	-72.32	350.42	7.04	-65.28
CCCCCC[N@H+](C)CC(=O)N1CCOC2=CC=CC=C2C1C(=O)[O-]	REAL300004812787	0	53	0.0	-65.59	396.39	10.51	-55.08
CCCCCC[N@@H+](C)CC(=O)N1CCOC2=CC=CC=C2C1C(=O)[O-]	REAL300004812787	1	53	0.0	-65.55	396.43	10.54	-55.01
O=C([O-])C1C2=CC=CC=C2OCCN1C(=O)C1=CC2=C[NH+]=CN2C=C1	REAL300004812801	1	40	0.0	-73.72	327.09	10.17	-63.55
C[N@H+](CC(=O)N1CCOC2=CC=CC=C2C1C(=O)[O-])C1CCSC1	REAL300004812811	0	46	0.0	-67.30	352.12	9.05	-58.25
C[N@@H+](CC(=O)N1CCOC2=CC=CC=C2C1C(=O)[O-])C1CCSC1	REAL300004812811	1	46	0.0	-69.07	352.11	9.03	-60.04
CC(C)[NH+]1CCN(CCC(=O)N2CCOC3=CC=CC=C3C2C(=O)[O-])CC1	REAL300004812826	0	56	0.0	-72.68	408.13	8.03	-64.65
CC(C)N1CC[NH+](CCC(=O)N2CCOC3=CC=CC=C3C2C(=O)[O-])CC1	REAL300004812826	1	56	0.0	-70.59	407.49	7.98	-62.61
CC(C)[NH+]1CCN(CCCC(=O)N2CCOC3=CC=CC=C3C2C(=O)[O-])CC1	REAL300004812827	0	59	0.0	-74.05	424.49	8.43	-65.62
CC(C)N1CC[NH+](CCCC(=O)N2CCOC3=CC=CC=C3C2C(=O)[O-])CC1	REAL300004812827	1	59	0.0	-73.80	426.10	8.60	-65.20
O=C([O-])C1C2=CC=CC=C2OCCN1C(=O)C1CCCC2CCC[N@@H+]21	REAL300004812828	0	49	0.0	-60.59	343.90	8.74	-51.85
O=C([O-])C1C2=CC=CC=C2OCCN1C(=O)C1CCCC2CCC[N@H+]21	REAL300004812828	1	49	0.0	-59.20	357.13	9.46	-49.74
C[NH+](C)CCN1C=C(C(=O)N2CCOC3=CC=CC=C3C2C(=O)[O-])C=N1	REAL300004812830	0	48	0.0	-81.78	374.85	7.97	-73.81
O=C([O-])C1C2=CC=CC=C2OCCN1C(=O)C1CCC[N@H+](CC2=CC=CN=C2)C1	REAL300004812835	0	54	0.0	-70.48	399.28	10.08	-60.40
O=C([O-])C1C2=CC=CC=C2OCCN1C(=O)C1CCC[N@@H+](CC2=CC=CN=C2)C1	REAL300004812835	1	54	0.0	-72.50	399.34	10.31	-62.19
CC(C(=O)N1CCOC2=CC=CC=C2C1C(=O)[O-])[N@@H+]1CCC2=CC=CC=C2C1	REAL300004812840	1	52	0.0	-63.48	387.62	11.13	-52.35
CC(C(=O)N1CCOC2=CC=CC=C2C1C(=O)[O-])[N@H+]1CCC2=CC=CC=C2C1	REAL300004812840	1	52	0.0	-63.45	386.75	11.11	-52.34
O=C([O-])C1C2=CC=CC=C2OCCN1C(=O)CC1CC[N@H+](CC2=CC=CC=C2)C1	REAL300004812855	0	55	0.0	-76.46	415.18	11.96	-64.50
O=C([O-])C1C2=CC=CC=C2OCCN1C(=O)CC1CC[N@@H+](CC2=CC=CC=C2)C1	REAL300004812855	1	55	0.0	-77.41	418.25	12.09	-65.32
C[NH+](C)CCN1C=CC(C(=O)N2CCOC3=CC=CC=C3C2C(=O)[O-])=N1	REAL300004812868	0	48	0.0	-81.78	371.03	8.68	-73.10
C[NH+](C)CCN1N=CC=C1C(=O)N1CCOC2=CC=CC=C2C1C(=O)[O-]	REAL300004812869	0	48	0.0	-62.76	370.03	7.92	-54.84
C[C@@H]1[C@H](C(=O)N2CCOC3=CC=CC=C3C2C(=O)[O-])CC[N@@H+]1C	REAL300004812871	0	45	0.0	-76.17	327.65	7.85	-68.32
C[C@@H]1[C@H](C(=O)N2CCOC3=CC=CC=C3C2C(=O)[O-])CC[N@H+]1C	REAL300004812871	1	45	0.0	-68.03	332.15	8.43	-59.60
CCC1=[NH+]C=CN1C(C)CC(=O)N1CCOC2=CC=CC=C2C1C(=O)[O-]	REAL300004812872	1	49	0.0	-65.23	378.70	10.04	-55.19
CC[C@@H]1[C@@H](C(=O)N2CCOC3=CC=CC=C3C2C(=O)[O-])CC[N@@H+]1C	REAL300004812875	0	48	0.0	-74.20	345.96	8.27	-65.93
CC[C@@H]1[C@@H](C(=O)N2CCOC3=CC=CC=C3C2C(=O)[O-])CC[N@H+]1C	REAL300004812875	1	48	0.0	-67.21	349.57	8.76	-58.45
C[N@@H+]1CCCC1C1=CC(C(=O)N2CCOC3=CC=CC=C3C2C(=O)[O-])=NN1	REAL300004812877	1	49	0.0	-80.38	370.33	8.29	-72.09
C[N@H+]1CCCC1C1=CC(C(=O)N2CCOC3=CC=CC=C3C2C(=O)[O-])=NN1	REAL300004812877	1	49	0.0	-81.69	370.75	8.27	-73.42
CC1C[N@H+](C)CC(C(=O)N2CCOC3=CC=CC=C3C2C(=O)[O-])O1	REAL300004812882	1	46	0.0	-60.17	339.99	7.57	-52.60
CC1C[N@@H+](C)CC(C(=O)N2CCOC3=CC=CC=C3C2C(=O)[O-])O1	REAL300004812882	1	46	0.0	-57.92	340.39	7.60	-50.32
O=C([O-])C1C2=CC=CC=C2OCCN1C(=O)C[NH+]1CCCC1	REAL300004812889	0	42	0.0	-63.83	318.24	7.91	-55.92
CC1=[NH+]C=CN1CC(=O)N1CCOC2=CC=CC=C2C1C(=O)[O-]	REAL300004812891	1	40	0.0	-62.32	322.07	8.36	-53.96
CC(C[NH+]1CCOCC1)C(=O)N1CCOC2=CC=CC=C2C1C(=O)[O-]	REAL300004812893	1	49	0.0	-71.52	362.94	7.33	-64.19
CC1CC[NH+](CC(=O)N2CCOC3=CC=CC=C3C2C(=O)[O-])CC1	REAL300004812911	0	48	0.0	-64.00	355.33	9.26	-54.74
CC[N@@H+]1CCOC(C(=O)N2CCOC3=CC=CC=C3C2C(=O)[O-])C1	REAL300004812922	1	46	0.0	-72.07	344.26	7.70	-64.37
CC[N@H+]1CCOC(C(=O)N2CCOC3=CC=CC=C3C2C(=O)[O-])C1	REAL300004812922	1	46	0.0	-69.99	344.38	7.67	-62.32
O=C([O-])C1C2=CC=CC=C2OCCN1C(=O)C1CC[N@@H+](C2CCCCC2)C1	REAL300004812952	0	55	0.0	-70.53	394.33	10.53	-60.00
O=C([O-])C1C2=CC=CC=C2OCCN1C(=O)C1CC[N@H+](C2CCCCC2)C1	REAL300004812952	1	55	0.0	-68.67	395.05	10.58	-58.09
C[N@@H+]1CCCC1CCC(=O)N1CCOC2=CC=CC=C2C1C(=O)[O-]	REAL300004812958	0	48	0.0	-72.09	360.15	9.30	-62.79
C[N@H+]1CCCC1CCC(=O)N1CCOC2=CC=CC=C2C1C(=O)[O-]	REAL300004812958	1	48	0.0	-72.50	354.45	8.83	-63.67
O=C([O-])C1C2=CC=CC=C2OCCN1C(=O)C1CCC2CCCC[N@@H+]21	REAL300004812969	0	49	0.0	-61.48	352.39	9.23	-52.25
O=C([O-])C1C2=CC=CC=C2OCCN1C(=O)C1CCC2CCCC[N@H+]21	REAL300004812969	1	49	0.0	-61.45	352.36	9.24	-52.21
CC[NH+](CC)CC(=O)N1CCOC2=CC=CC=C2C1C(=O)[O-]	REAL300004812989	0	44	0.0	-63.12	328.46	8.10	-55.02
CC(C)[NH+]1CCC(C(=O)N2CCOC3=CC=CC=C3C2C(=O)[O-])CC1	REAL300004812991	0	51	0.0	-74.25	364.28	9.16	-65.09
O=C([O-])C1C2=CC=CC=C2OCCN1C(=O)C12CC[NH+](CC1)C2	REAL300004813058	0	43	0.0	-75.51	316.38	7.03	-68.48
CCC(C(=O)N1CCOC2=CC=CC=C2C1C(=O)[O-])[NH+](C)C	REAL300004813061	0	44	0.0	-62.82	318.74	7.71	-55.11
O=C([O-])C1C2=CC=CC=C2OCCN1C(=O)C12CC[N@H+](C1)CCC2	REAL300004813068	0	46	0.0	-72.69	325.29	7.60	-65.09
O=C([O-])C1C2=CC=CC=C2OCCN1C(=O)C12CC[N@@H+](C1)CCC2	REAL300004813068	1	46	0.0	-75.18	321.82	7.46	-67.72
CC1CCC(C)[NH+]1CC(=O)N1CCOC2=CC=CC=C2C1C(=O)[O-]	REAL300004813105	0	48	0.0	-59.78	349.47	8.65	-51.13
C[NH+](C)CC1=CC=CC(C(=O)N2CCOC3=CC=CC=C3C2C(=O)[O-])=C1	REAL300004813106	0	48	0.0	-76.84	369.53	9.92	-66.92
O=C([O-])C1C2=CC=CC=C2OCCN1C(=O)C1CCC[N@H+](CC2=CC=CC=C2)C1	REAL300004813107	0	55	0.0	-64.35	404.36	11.85	-52.50
O=C([O-])C1C2=CC=CC=C2OCCN1C(=O)C1CCC[N@@H+](CC2=CC=CC=C2)C1	REAL300004813107	1	55	0.0	-66.92	401.23	11.89	-55.03
C#CC[NH+]1CCC(C(=O)N2CCOC3=CC=CC=C3C2C(=O)[O-])CC1	REAL300004813159	0	47	0.0	-77.62	361.10	9.51	-68.11
CC[NH+]1CCN(CCC(=O)N2CCOC3=CC=CC=C3C2C(=O)[O-])CC1	REAL300004813161	0	53	0.0	-74.46	391.39	7.52	-66.94
CCN1CC[NH+](CCC(=O)N2CCOC3=CC=CC=C3C2C(=O)[O-])CC1	REAL300004813161	1	53	0.0	-70.27	391.33	7.50	-62.77
CC(C)[N@H+](C)CC(=O)N1CCOC2=CC=CC=C2C1C(=O)[O-]	REAL300004813162	0	44	0.0	-61.63	327.13	7.98	-53.65
CC(C)[N@@H+](C)CC(=O)N1CCOC2=CC=CC=C2C1C(=O)[O-]	REAL300004813162	1	44	0.0	-62.21	327.19	8.00	-54.21
CC(C)C1=[NH+]C=CN1CCC(=O)N1CCOC2=CC=CC=C2C1C(=O)[O-]	REAL300004813167	1	49	0.0	-64.28	378.16	9.98	-54.30
CC[N@H+](CC(=O)N1CCOC2=CC=CC=C2C1C(=O)[O-])C1CC1	REAL300004813174	0	45	0.0	-60.76	341.54	8.78	-51.98
CC[N@@H+](CC(=O)N1CCOC2=CC=CC=C2C1C(=O)[O-])C1CC1	REAL300004813174	1	45	0.0	-61.93	338.81	8.77	-53.16
CC(C(=O)N1CCOC2=CC=CC=C2C1C(=O)[O-])[NH+]1CCCCCC1	REAL300004813199	0	51	0.0	-59.46	353.75	9.04	-50.42
C[N@@H+]1CCC[C@H]1C(=O)N1CCOC2=CC=CC=C2C1C(=O)[O-]	REAL300004813203	0	42	0.0	-62.89	313.78	7.58	-55.31
C[N@H+]1CCC[C@H]1C(=O)N1CCOC2=CC=CC=C2C1C(=O)[O-]	REAL300004813203	1	42	0.0	-60.78	311.03	7.29	-53.49
CC(C)(C)[NH2+]CC(=O)N1CCOC2=CC=CC=C2C1C(=O)[O-]	REAL300004813272	0	44	0.0	-62.77	331.67	6.50	-56.27
CC[NH+](CC)CC1=CC=C(C(=O)N2CCOC3=CC=CC=C3C2C(=O)[O-])O1	REAL300004813274	0	51	0.0	-75.66	389.32	9.82	-65.84
O=C([O-])C1C2=CC=CC=C2OCCN1C(=O)CCCC[NH+]1CCCC1	REAL300004813275	0	51	0.0	-75.06	384.04	10.14	-64.92
CC1=CC=C(N2CCC(C(=O)N3CCOC4=CC=CC=C4C3C(=O)[O-])CC2)[NH+]=C1	REAL300004813277	1	54	0.0	-72.44	404.69	9.68	-62.76
C[N@H+](CC(=O)N1CCOC2=CC=CC=C2C1C(=O)[O-])CC1=CC=CC=C1	REAL300004813278	1	48	0.0	-67.38	369.44	10.39	-56.99
C[N@@H+](CC(=O)N1CCOC2=CC=CC=C2C1C(=O)[O-])CC1=CC=CC=C1	REAL300004813278	1	48	0.0	-67.55	369.32	10.34	-57.21
O=C([O-])C1C2=CC=CC=C2OCCN1C(=O)C1=CN(C2=CC=[NH+]C=C2)N=C1	REAL300004813303	1	43	0.0	-78.80	339.13	7.48	-71.32
C[NH+](C)CC1=CC(C(=O)N2CCOC3=CC=CC=C3C2C(=O)[O-])=NO1	REAL300004813325	1	44	0.0	-83.25	342.84	8.22	-75.03
CC1C[N@H+](CC2=CC=CC=C2)CC1C(=O)N1CCOC2=CC=CC=C2C1C(=O)[O-]	REAL300004813329	0	55	0.0	-72.45	412.36	11.86	-60.59
CC1C[N@@H+](CC2=CC=CC=C2)CC1C(=O)N1CCOC2=CC=CC=C2C1C(=O)[O-]	REAL300004813329	1	55	0.0	-72.20	411.99	11.82	-60.38
CC(C)[N@@H+]1CCCC1C(=O)N1CCOC2=CC=CC=C2C1C(=O)[O-]	REAL300004813342	0	48	0.0	-61.61	345.22	8.59	-53.02
CC(C)[N@H+]1CCCC1C(=O)N1CCOC2=CC=CC=C2C1C(=O)[O-]	REAL300004813342	1	48	0.0	-61.68	345.02	8.62	-53.06
C[NH+]1CCC(OCC(=O)N2CCOC3=CC=CC=C3C2C(=O)[O-])CC1	REAL300004813359	0	49	0.0	-80.39	372.71	8.94	-71.45
O=C([O-])C1C2=CC=CC=C2OCCN1C(=O)C1=CC=C(C[NH+]2CCCCC2)O1	REAL300004813363	0	52	0.0	-74.37	388.10	10.35	-64.02
CCC[N@@H+]1CCCC(C(=O)N2CCOC3=CC=CC=C3C2C(=O)[O-])C1	REAL300004813509	0	51	0.0	-69.34	372.95	9.58	-59.76
CCC[N@H+]1CCCC(C(=O)N2CCOC3=CC=CC=C3C2C(=O)[O-])C1	REAL300004813509	1	51	0.0	-62.78	366.96	9.88	-52.90
O=C([O-])C1C2=CC=CC=C2OCCN1C(=O)C[NH+]1CCC(CO)CC1	REAL300004813534	1	49	0.0	-67.30	366.18	5.93	-61.37
CC(C)[N@@H+]1CCCC(C(=O)N2CCOC3=CC=CC=C3C2C(=O)[O-])C1	REAL300004813710	0	51	0.0	-66.18	356.35	9.19	-56.99
CC(C)[N@H+]1CCCC(C(=O)N2CCOC3=CC=CC=C3C2C(=O)[O-])C1	REAL300004813710	1	51	0.0	-66.72	369.74	9.41	-57.31
C[N@@H+]1CC(C(=O)N2CCOC3=CC=CC=C3C2C(=O)[O-])C(C(F)(F)F)C1	REAL300004813711	0	45	0.0	-73.85	339.58	8.65	-65.20
C[N@H+]1CC(C(=O)N2CCOC3=CC=CC=C3C2C(=O)[O-])C(C(F)(F)F)C1	REAL300004813711	1	45	0.0	-80.05	341.50	8.12	-71.93
CC1=C(C)[NH+]=C(CCC(=O)N2CCOC3=CC=CC=C3C2C(=O)[O-])N1	REAL300004813735	1	46	0.0	-65.28	362.95	8.12	-57.16
C[NH+](C)CCC1=CC=CC(C(=O)N2CCOC3=CC=CC=C3C2C(=O)[O-])=C1	REAL300004814124	0	51	0.0	-78.97	392.07	10.77	-68.20
C[NH+](C)CCOC1=CC=C(C(=O)N2CCOC3=CC=CC=C3C2C(=O)[O-])C=C1	REAL300004814131	0	52	0.0	-83.17	398.91	9.70	-73.47
C[NH+](C)[C@H]1C[C@H](C(=O)N2CCOC3=CC=CC=C3C2C(=O)[O-])C1	REAL300004814246	0	45	0.0	-74.82	341.20	8.47	-66.35
C[NH+](C)[C@H]1CC[C@@H](C(=O)N2CCOC3=CC=CC=C3C2C(=O)[O-])CC1	REAL300004814250	0	51	0.0	-65.14	361.46	9.30	-55.84
CC1=[NH+]C=C2C=CC(C(=O)N3CCOC4=CC=CC=C4C3C(=O)[O-])=CN21	REAL300004814254	0	43	0.0	-65.85	348.87	9.90	-55.95
CC(C)C[N@@H+]1CCCC(C(=O)N2CCOC3=CC=CC=C3C2C(=O)[O-])C1	REAL300004814303	0	54	0.0	-70.59	392.61	10.36	-60.23
CC(C)C[N@H+]1CCCC(C(=O)N2CCOC3=CC=CC=C3C2C(=O)[O-])C1	REAL300004814303	1	54	0.0	-70.10	392.28	10.35	-59.75
CC[N@@H+]1CCCC(C(=O)N2CCOC3=CC=CC=C3C2C(=O)[O-])C1	REAL300004814304	0	48	0.0	-67.96	342.31	8.75	-59.21
CC[N@H+]1CCCC(C(=O)N2CCOC3=CC=CC=C3C2C(=O)[O-])C1	REAL300004814304	1	48	0.0	-63.50	342.42	8.98	-54.52
C[N@@H+]1CCCC(C(=O)N2CCOC3=CC=CC=C3C2C(=O)[O-])C1	REAL300004814309	0	45	0.0	-72.78	336.02	8.27	-64.51
C[N@H+]1CCCC(C(=O)N2CCOC3=CC=CC=C3C2C(=O)[O-])C1	REAL300004814309	1	45	0.0	-70.01	335.77	8.27	-61.74
C[NH+](C)CC1=CC=C(C(=O)N2CCOC3=CC=CC=C3C2C(=O)[O-])O1	REAL300004814311	1	45	0.0	-79.00	349.29	8.47	-70.53
O=C([O-])C1C2=CC=CC=C2OCCN1C(=O)C12CC(C1)C[N@@H+]2C1CC1	REAL300004814319	1	47	0.0	-64.21	344.35	9.08	-55.13
O=C([O-])C1C2=CC=CC=C2OCCN1C(=O)C12CC(C1)C[N@H+]2C1CC1	REAL300004814319	1	47	0.0	-60.34	347.46	9.71	-50.63
O=C([O-])C1=NOC2(C1)CCN(C(=O)C1CC[NH+](CC3=CC=CC=C3)CC1)CC2	REAL300004815435	0	55	0.0	-73.81	417.63	10.36	-63.45
O=C([O-])C1=NOC2(C1)CCN(C(=O)C1CCC[N@@H+]1CC1=CC=CC=C1)CC2	REAL300004816084	0	52	0.0	-70.47	397.95	9.69	-60.78
O=C([O-])C1=NOC2(C1)CCN(C(=O)C1CCC[N@H+]1CC1=CC=CC=C1)CC2	REAL300004816084	1	52	0.0	-67.02	393.75	9.35	-57.67
O=C([O-])C1=NOC2(C1)CCN(C(=O)C1CC[NH+](C3CC3)CC1)CC2	REAL300004816988	0	49	0.0	-73.72	366.41	8.00	-65.72
O=C([O-])C1=NOC2(C1)CCN(C(=O)C1CCC[N@@H+]1C1CC1)CC2	REAL300004817014	0	46	0.0	-63.95	349.12	7.15	-56.80
O=C([O-])C1=NOC2(C1)CCN(C(=O)C1CCC[N@H+]1C1CC1)CC2	REAL300004817014	1	46	0.0	-60.99	350.02	7.37	-53.62
CC1=[NH+]C=C2CCC(C(=O)N3CCC4(CC(C(=O)[O-])=NO4)CC3)CN21	REAL300004817020	1	47	0.0	-62.10	364.57	7.83	-54.27
O=C([O-])C1=NOC2(C1)CCN(C(=O)C(C[NH+]1CCCC1)C1=CC=CC=C1)CC2	REAL300004817021	0	55	0.0	-64.71	409.50	9.74	-54.97
C[N@@H+]1CCCCC1C(=O)N1CCC2(CC(C(=O)[O-])=NO2)CC1	REAL300004817103	0	45	0.0	-63.01	337.59	6.81	-56.20
C[N@H+]1CCCCC1C(=O)N1CCC2(CC(C(=O)[O-])=NO2)CC1	REAL300004817103	1	45	0.0	-70.39	329.59	6.45	-63.94
CC(C(=O)N1CCC2(CC(C(=O)[O-])=NO2)CC1)N1CC[NH+](C)CC1	REAL300004817104	1	50	0.0	-72.56	372.74	5.12	-67.44
C[N@@H+]1CCCC[C@H]1C(=O)N1CCC2(CC(C(=O)[O-])=NO2)CC1	REAL300004817147	0	45	0.0	-63.02	337.62	6.81	-56.21
C[N@H+]1CCCC[C@H]1C(=O)N1CCC2(CC(C(=O)[O-])=NO2)CC1	REAL300004817147	1	45	0.0	-70.37	329.59	6.45	-63.92
CC1(C(=O)N2CCC3(CC(C(=O)[O-])=NO3)CC2)CC[NH+](CC2=CC=CC=C2)CC1	REAL300004817204	0	58	0.0	-66.31	423.02	10.33	-55.98
C[NH+]1CCC(C(=O)N2CCC3(CC(C(=O)[O-])=NO3)CC2)CC1	REAL300004817236	0	45	0.0	-71.15	341.65	6.79	-64.36
O=C([O-])C1=NOC2(C1)CCN(C(=O)C1=CN3C=[NH+]C=C3C=C1)CC2	REAL300004817262	0	40	0.0	-68.29	331.93	8.57	-59.72
C[NH+](C)CC1(C(=O)N2CCC3(CC(C(=O)[O-])=NO3)CC2)CCCCC1	REAL300004817295	0	54	0.0	-69.28	371.87	7.90	-61.38
C[N@H+](CCC(=O)N1CCC2(CC(C(=O)[O-])=NO2)CC1)C1CCCCC1	REAL300004817300	0	54	0.0	-69.89	395.64	8.88	-61.01
C[N@@H+](CCC(=O)N1CCC2(CC(C(=O)[O-])=NO2)CC1)C1CCCCC1	REAL300004817300	1	54	0.0	-69.89	395.65	8.89	-61.00
O=C([O-])C1=NOC2(C1)CCN(C(=O)C1CCC[N@@H+]1CC1=CC=C(F)C=C1)CC2	REAL300004817317	1	52	0.0	-72.90	399.91	9.38	-63.52
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C[NH+]1CCC(C(=O)N2CCC3(CC(C(=O)[O-])=NO3)CC2)CC1	REAL300004817370	0	45	0.0	-71.15	341.65	6.79	-64.36
O=C([O-])C1=NOC2(C1)CCN(C(=O)C1=CC=C(NC3=CC=[NH+]C=C3)C=C1)CC2	REAL300004817375	0	48	0.0	-74.84	385.29	7.50	-67.34
O=C([O-])C1=NOC2(C1)CCN(C(=O)C1CCCC[N@@H+]1C1CCCC1)CC2	REAL300004817398	0	55	0.0	-62.18	388.86	9.52	-52.66
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CC1=[NH+]C=CN1CCCC(=O)N1CCC2(CC(C(=O)[O-])=NO2)CC1	REAL300004817432	1	46	0.0	-66.05	368.20	8.17	-57.88
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CC[N@H+](CC1=CC=C(C(=O)N2CCC3(CC(C(=O)[O-])=NO3)CC2)C=C1)C(C)C	REAL300004817436	0	57	0.0	-74.62	422.55	10.00	-64.62
CC[N@@H+](CC1=CC=C(C(=O)N2CCC3(CC(C(=O)[O-])=NO3)CC2)C=C1)C(C)C	REAL300004817436	1	57	0.0	-72.16	416.65	9.77	-62.39
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O=C([O-])C1=NOC2(C1)CCN(C(=O)C1CC[NH+](C3CCSC3)CC1)CC2	REAL300004817488	0	53	0.0	-82.27	400.79	9.02	-73.25
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CCC(C(=O)N1CCC2(CC(C(=O)[O-])=NO2)CC1)[NH+](CC)CC	REAL300004817518	0	50	0.0	-63.24	358.82	7.76	-55.48
CC(C(=O)N1CCC2(CC(C(=O)[O-])=NO2)CC1)[N@H+](C)CC1=CC=CC=C1	REAL300004817520	0	51	0.0	-67.10	390.91	9.21	-57.89
CC(C(=O)N1CCC2(CC(C(=O)[O-])=NO2)CC1)[N@@H+](C)CC1=CC=CC=C1	REAL300004817520	1	51	0.0	-67.30	389.57	9.14	-58.16
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C[NH+](C)CC1=CC=C(C(=O)N2CCC3(CC(C(=O)[O-])=NO3)CC2)C=N1	REAL300004817553	0	47	0.0	-71.70	370.96	6.94	-64.76
CCC[NH+](CCC)CCCC(=O)N1CCC2(CC(C(=O)[O-])=NO2)CC1	REAL300004817562	0	56	0.0	-74.01	415.28	9.19	-64.82
CC[N@H+](C)C(C(=O)N1CCC2(CC(C(=O)[O-])=NO2)CC1)C1=CC=CC=C1	REAL300004817563	0	51	0.0	-66.84	384.74	9.15	-57.69
CC[N@@H+](C)C(C(=O)N1CCC2(CC(C(=O)[O-])=NO2)CC1)C1=CC=CC=C1	REAL300004817563	1	51	0.0	-60.96	386.81	9.19	-51.77
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C[N@@H+]1CCCC[C@H]1C(=O)NC(C(=O)[O-])C1=CC=C(C(F)(F)F)C=C1	REAL300004826067	0	43	0.0	-55.36	352.68	8.62	-46.74
C[N@H+]1CCCC[C@H]1C(=O)NC(C(=O)[O-])C1=CC=C(C(F)(F)F)C=C1	REAL300004826067	1	43	0.0	-58.80	344.00	8.38	-50.42
C[NH+]1CCC(C(=O)NC(C(=O)[O-])C2=CC=C(C(F)(F)F)C=C2)CC1	REAL300004826105	0	43	0.0	-70.14	355.66	8.70	-61.44
O=C([O-])C(NC(=O)C1=CN2C=[NH+]C=C2C=C1)C1=CC=C(C(F)(F)F)C=C1	REAL300004826132	0	38	0.0	-66.68	341.46	10.47	-56.21
C[NH+](C)CC1(C(=O)NC(C(=O)[O-])C2=CC=C(C(F)(F)F)C=C2)CCCCC1	REAL300004826154	0	52	0.0	-68.54	395.63	10.64	-57.90
C[N@H+](CCC(=O)NC(C(=O)[O-])C1=CC=C(C(F)(F)F)C=C1)C1CCCCC1	REAL300004826158	0	52	0.0	-62.54	409.74	10.56	-51.98
C[N@@H+](CCC(=O)NC(C(=O)[O-])C1=CC=C(C(F)(F)F)C=C1)C1CCCCC1	REAL300004826158	1	52	0.0	-62.62	409.49	10.61	-52.01
C[N@@H+]1CCCC1C(=O)NC(C(=O)[O-])C1=CC=C(C(F)(F)F)C=C1	REAL300004826170	0	40	0.0	-53.30	331.31	7.52	-45.78
C[N@H+]1CCCC1C(=O)NC(C(=O)[O-])C1=CC=C(C(F)(F)F)C=C1	REAL300004826170	1	40	0.0	-52.87	337.18	8.01	-44.86
C[NH+]1CCC(C(=O)NC(C(=O)[O-])C2=CC=C(C(F)(F)F)C=C2)CC1	REAL300004826211	0	43	0.0	-70.14	355.66	8.70	-61.44
CC1=[NH+]C=CN1CCCC(=O)NC(C(=O)[O-])C1=CC=C(C(F)(F)F)C=C1	REAL300004826245	1	44	0.0	-63.32	382.06	9.94	-53.38
O=C([O-])C(NC(=O)CCCC[NH+]1CCOCC1)C1=CC=C(C(F)(F)F)C=C1	REAL300004826246	1	50	0.0	-70.32	409.35	8.62	-61.70
C[C@@H](C(=O)NC(C(=O)[O-])C1=CC=C(C(F)(F)F)C=C1)[NH+](C)C	REAL300004826250	0	39	0.0	-56.84	328.59	7.43	-49.41
C[N@@H+]1CCC[C@@H]1C(=O)NC(C(=O)[O-])C1=CC=C(C(F)(F)F)C=C1	REAL300004826251	0	40	0.0	-53.31	331.33	7.53	-45.78
C[N@H+]1CCC[C@@H]1C(=O)NC(C(=O)[O-])C1=CC=C(C(F)(F)F)C=C1	REAL300004826251	1	40	0.0	-53.72	336.17	8.10	-45.62
C[C@H](C(=O)NC(C(=O)[O-])C1=CC=C(C(F)(F)F)C=C1)[NH+](C)C	REAL300004826254	0	39	0.0	-57.57	329.48	7.39	-50.18
CCC(C(=O)NC(C(=O)[O-])C1=CC=C(C(F)(F)F)C=C1)[NH+](CC)CC	REAL300004826307	0	48	0.0	-51.33	377.46	9.27	-42.06
CC(C(=O)NC(C(=O)[O-])C1=CC=C(C(F)(F)F)C=C1)[N@H+](C)CC1=CC=CC=C1	REAL300004826309	0	49	0.0	-58.19	406.28	10.97	-47.22
CC(C(=O)NC(C(=O)[O-])C1=CC=C(C(F)(F)F)C=C1)[N@@H+](C)CC1=CC=CC=C1	REAL300004826309	1	49	0.0	-57.92	405.88	11.03	-46.89
C[NH+](C)CC1=CC=C(C(=O)NC(C(=O)[O-])C2=CC=C(C(F)(F)F)C=C2)C=N1	REAL300004826322	0	45	0.0	-74.55	385.28	8.60	-65.95
CCC[NH+](CCC)CCCC(=O)NC(C(=O)[O-])C1=CC=C(C(F)(F)F)C=C1	REAL300004826324	0	54	0.0	-64.68	433.64	11.24	-53.44
C[N@@H+]1CCOC(C(=O)NC(C(=O)[O-])C2=CC=C(C(F)(F)F)C=C2)C1	REAL300004826325	1	41	0.0	-69.02	348.10	7.47	-61.55
C[N@H+]1CCOC(C(=O)NC(C(=O)[O-])C2=CC=C(C(F)(F)F)C=C2)C1	REAL300004826325	1	41	0.0	-49.80	340.82	7.31	-42.49
CC(C)C1=[NH+]C=CN1CC(=O)NC(C(=O)[O-])C1=CC=C(C(F)(F)F)C=C1	REAL300004826333	1	44	0.0	-53.62	376.73	9.78	-43.84
C[NH+](C)CC1(C(=O)NC(C(=O)[O-])C2=CC=C(C(F)(F)F)C=C2)CC1	REAL300004826344	0	43	0.0	-49.83	362.25	8.77	-41.06
C[NH+](C)CCCCC(=O)NC(C(=O)[O-])C1=CC=C(C(F)(F)F)C=C1	REAL300004826348	0	45	0.0	-69.67	376.69	9.11	-60.56
O=C([O-])C(NC(=O)C1=NOC(C[NH+]2CCCC2)=C1)C1=CC=C(C(F)(F)F)C=C1	REAL300004826367	1	46	0.0	-72.98	394.10	9.11	-63.87
C[NH+](C)CCC1=CC=C(C(=O)NC(C(=O)[O-])C2=CC=C(C(F)(F)F)C=C2)C=C1	REAL300004826368	0	49	0.0	-82.58	411.98	11.31	-71.27
CNC1=[NH+]C(C)=CC=C1C(=O)NC(C(=O)[O-])C1=CC=C(C(F)(F)F)C=C1	REAL300004826372	1	42	0.0	-55.12	360.59	8.05	-47.07
CCC[N@H+](C)CC(=O)NC(C(=O)[O-])C1=CC=C(C(F)(F)F)C=C1	REAL300004826376	0	42	0.0	-55.68	350.31	8.45	-47.23
CCC[N@@H+](C)CC(=O)NC(C(=O)[O-])C1=CC=C(C(F)(F)F)C=C1	REAL300004826376	1	42	0.0	-55.79	350.33	8.45	-47.34
C[N@H+](CC(=O)NC(C(=O)[O-])C1=CC=C(C(F)(F)F)C=C1)C1CCC1	REAL300004826389	0	43	0.0	-53.59	357.39	8.95	-44.64
C[N@@H+](CC(=O)NC(C(=O)[O-])C1=CC=C(C(F)(F)F)C=C1)C1CCC1	REAL300004826389	1	43	0.0	-53.24	357.32	9.03	-44.21
C[N@H+](CC(=O)NC(C(=O)[O-])C1=CC=C(C(F)(F)F)C=C1)CC(C)(C)C	REAL300004826405	0	48	0.0	-55.32	380.72	9.52	-45.80
C[N@@H+](CC(=O)NC(C(=O)[O-])C1=CC=C(C(F)(F)F)C=C1)CC(C)(C)C	REAL300004826405	1	48	0.0	-55.44	381.12	9.52	-45.92
C[N@H+](CCC1=CC=CC=C1)CC(=O)NC(C(=O)[O-])C1=CC=C(C(F)(F)F)C=C1	REAL300004826407	0	49	0.0	-58.57	410.22	11.47	-47.10
C[N@@H+](CCC1=CC=CC=C1)CC(=O)NC(C(=O)[O-])C1=CC=C(C(F)(F)F)C=C1	REAL300004826407	1	49	0.0	-59.16	410.48	11.41	-47.75
CC[C@@H](C(=O)NC(C(=O)[O-])C1=CC=C(C(F)(F)F)C=C1)[NH+](C)C	REAL300004826409	0	42	0.0	-58.13	343.32	8.17	-49.96
C[N@@H+]1CCCC(O)(CC(=O)NC(C(=O)[O-])C2=CC=C(C(F)(F)F)C=C2)C1	REAL300004826411	0	47	0.0	-64.01	378.79	7.38	-56.63
C[N@H+]1CCCC(O)(CC(=O)NC(C(=O)[O-])C2=CC=C(C(F)(F)F)C=C2)C1	REAL300004826411	1	47	0.0	-60.11	381.65	7.31	-52.80
CCCCCC[N@H+](C)CC(=O)NC(C(=O)[O-])C1=CC=C(C(F)(F)F)C=C1	REAL300004826422	0	51	0.0	-57.27	415.05	10.72	-46.55
CCCCCC[N@@H+](C)CC(=O)NC(C(=O)[O-])C1=CC=C(C(F)(F)F)C=C1	REAL300004826422	1	51	0.0	-57.42	415.05	10.72	-46.70
O=C([O-])C(NC(=O)C1=CC2=C[NH+]=CN2C=C1)C1=CC=C(C(F)(F)F)C=C1	REAL300004826437	1	38	0.0	-73.52	341.73	10.49	-63.03
C[N@H+](CC(=O)NC(C(=O)[O-])C1=CC=C(C(F)(F)F)C=C1)C1CCSC1	REAL300004826445	0	44	0.0	-59.63	370.67	9.22	-50.41
C[N@@H+](CC(=O)NC(C(=O)[O-])C1=CC=C(C(F)(F)F)C=C1)C1CCSC1	REAL300004826445	1	44	0.0	-59.80	370.66	9.20	-50.60
O=C([O-])C(NC(=O)C1CCCC2CCC[N@@H+]21)C1=CC=C(C(F)(F)F)C=C1	REAL300004826459	0	47	0.0	-55.55	364.54	9.51	-46.04
O=C([O-])C(NC(=O)C1CCCC2CCC[N@H+]21)C1=CC=C(C(F)(F)F)C=C1	REAL300004826459	1	47	0.0	-56.39	366.89	9.48	-46.91
C[NH+](C)CCN1C=C(C(=O)NC(C(=O)[O-])C2=CC=C(C(F)(F)F)C=C2)C=N1	REAL300004826460	0	46	0.0	-77.02	395.63	8.47	-68.55
C[NH+](C)CCN1C=CC(C(=O)NC(C(=O)[O-])C2=CC=C(C(F)(F)F)C=C2)=N1	REAL300004826486	0	46	0.0	-81.66	395.37	8.53	-73.13
C[NH+](C)CCN1N=CC=C1C(=O)NC(C(=O)[O-])C1=CC=C(C(F)(F)F)C=C1	REAL300004826487	0	46	0.0	-57.76	391.66	8.46	-49.30
C[C@@H]1[C@H](C(=O)NC(C(=O)[O-])C2=CC=C(C(F)(F)F)C=C2)CC[N@@H+]1C	REAL300004826489	0	43	0.0	-66.22	348.84	8.17	-58.05
C[C@@H]1[C@H](C(=O)NC(C(=O)[O-])C2=CC=C(C(F)(F)F)C=C2)CC[N@H+]1C	REAL300004826489	1	43	0.0	-66.97	354.18	8.21	-58.76
CCC1=[NH+]C=CN1C(C)CC(=O)NC(C(=O)[O-])C1=CC=C(C(F)(F)F)C=C1	REAL300004826490	1	47	0.0	-57.68	397.29	10.18	-47.50
CC[C@@H]1[C@@H](C(=O)NC(C(=O)[O-])C2=CC=C(C(F)(F)F)C=C2)CC[N@@H+]1C	REAL300004826493	0	46	0.0	-66.87	368.48	8.63	-58.24
CC[C@@H]1[C@@H](C(=O)NC(C(=O)[O-])C2=CC=C(C(F)(F)F)C=C2)CC[N@H+]1C	REAL300004826493	1	46	0.0	-58.58	372.12	9.25	-49.33
CC1C[N@H+](C)CC(C(=O)NC(C(=O)[O-])C2=CC=C(C(F)(F)F)C=C2)O1	REAL300004826499	1	44	0.0	-67.81	362.90	8.21	-59.60
CC1C[N@@H+](C)CC(C(=O)NC(C(=O)[O-])C2=CC=C(C(F)(F)F)C=C2)O1	REAL300004826499	1	44	0.0	-70.50	362.66	7.72	-62.78
O=C([O-])C(NC(=O)C[NH+]1CCCC1)C1=CC=C(C(F)(F)F)C=C1	REAL300004826504	0	40	0.0	-56.08	336.82	8.11	-47.97
CC1=[NH+]C=CN1CC(=O)NC(C(=O)[O-])C1=CC=C(C(F)(F)F)C=C1	REAL300004826506	1	38	0.0	-55.95	340.77	8.59	-47.36
CC(C[NH+]1CCOCC1)C(=O)NC(C(=O)[O-])C1=CC=C(C(F)(F)F)C=C1	REAL300004826508	0	47	0.0	-62.06	382.00	7.74	-54.32
CC1CC[NH+](CC(=O)NC(C(=O)[O-])C2=CC=C(C(F)(F)F)C=C2)CC1	REAL300004826527	0	46	0.0	-55.55	373.65	9.50	-46.05
CC[N@@H+]1CCOC(C(=O)NC(C(=O)[O-])C2=CC=C(C(F)(F)F)C=C2)C1	REAL300004826538	1	44	0.0	-71.47	366.53	8.06	-63.41
CC[N@H+]1CCOC(C(=O)NC(C(=O)[O-])C2=CC=C(C(F)(F)F)C=C2)C1	REAL300004826538	1	44	0.0	-63.23	359.14	7.96	-55.27
O=C([O-])C(NC(=O)C1CC[N@@H+](C2CCCCC2)C1)C1=CC=C(C(F)(F)F)C=C1	REAL300004826563	0	53	0.0	-61.96	417.66	10.94	-51.02
O=C([O-])C(NC(=O)C1CC[N@H+](C2CCCCC2)C1)C1=CC=C(C(F)(F)F)C=C1	REAL300004826563	1	53	0.0	-63.39	416.62	10.83	-52.56
C[N@@H+]1CCCC1CCC(=O)NC(C(=O)[O-])C1=CC=C(C(F)(F)F)C=C1	REAL300004826568	0	46	0.0	-64.11	374.67	9.38	-54.73
C[N@H+]1CCCC1CCC(=O)NC(C(=O)[O-])C1=CC=C(C(F)(F)F)C=C1	REAL300004826568	1	46	0.0	-65.00	373.19	8.98	-56.02
O=C([O-])C(NC(=O)C1CCC2CCCC[N@@H+]21)C1=CC=C(C(F)(F)F)C=C1	REAL300004826576	0	47	0.0	-52.60	372.14	9.45	-43.15
O=C([O-])C(NC(=O)C1CCC2CCCC[N@H+]21)C1=CC=C(C(F)(F)F)C=C1	REAL300004826576	1	47	0.0	-55.79	372.71	9.52	-46.27
CC[NH+](CC)CC(=O)NC(C(=O)[O-])C1=CC=C(C(F)(F)F)C=C1	REAL300004826595	0	42	0.0	-54.90	347.18	8.39	-46.51
CC(C)[NH+]1CCC(C(=O)NC(C(=O)[O-])C2=CC=C(C(F)(F)F)C=C2)CC1	REAL300004826597	0	49	0.0	-66.89	386.56	9.59	-57.30
O=C([O-])C(NC(=O)C12CC[NH+](CC1)C2)C1=CC=C(C(F)(F)F)C=C1	REAL300004826660	0	41	0.0	-65.92	342.32	7.52	-58.40
CCC(C(=O)NC(C(=O)[O-])C1=CC=C(C(F)(F)F)C=C1)[NH+](C)C	REAL300004826663	0	42	0.0	-55.47	341.49	8.04	-47.43
O=C([O-])C(NC(=O)C12CC[N@H+](C1)CCC2)C1=CC=C(C(F)(F)F)C=C1	REAL300004826670	0	44	0.0	-72.05	351.91	8.37	-63.68
O=C([O-])C(NC(=O)C12CC[N@@H+](C1)CCC2)C1=CC=C(C(F)(F)F)C=C1	REAL300004826670	1	44	0.0	-72.49	352.19	8.31	-64.18
CC1CCC(C)[NH+]1CC(=O)NC(C(=O)[O-])C1=CC=C(C(F)(F)F)C=C1	REAL300004826700	0	46	0.0	-52.73	368.23	9.05	-43.68
C[NH+](C)CC1=CC=CC(C(=O)NC(C(=O)[O-])C2=CC=C(C(F)(F)F)C=C2)=C1	REAL300004826701	0	46	0.0	-71.25	389.24	10.54	-60.71
C#CC[NH+]1CCC(C(=O)NC(C(=O)[O-])C2=CC=C(C(F)(F)F)C=C2)CC1	REAL300004826738	0	45	0.0	-69.30	380.55	9.77	-59.53
CC[NH+]1CCN(CCC(=O)NC(C(=O)[O-])C2=CC=C(C(F)(F)F)C=C2)CC1	REAL300004826740	0	51	0.0	-67.67	409.16	7.66	-60.01
CCN1CC[NH+](CCC(=O)NC(C(=O)[O-])C2=CC=C(C(F)(F)F)C=C2)CC1	REAL300004826740	1	51	0.0	-61.97	409.94	7.62	-54.35
CC(C)[N@H+](C)CC(=O)NC(C(=O)[O-])C1=CC=C(C(F)(F)F)C=C1	REAL300004826741	0	42	0.0	-53.76	345.51	8.24	-45.52
CC(C)[N@@H+](C)CC(=O)NC(C(=O)[O-])C1=CC=C(C(F)(F)F)C=C1	REAL300004826741	1	42	0.0	-53.06	345.50	8.24	-44.82
CC(C)C1=[NH+]C=CN1CCC(=O)NC(C(=O)[O-])C1=CC=C(C(F)(F)F)C=C1	REAL300004826745	1	47	0.0	-57.29	396.74	10.12	-47.17
CC[N@H+](CC(=O)NC(C(=O)[O-])C1=CC=C(C(F)(F)F)C=C1)C1CC1	REAL300004826750	0	43	0.0	-52.41	359.68	9.07	-43.34
CC[N@@H+](CC(=O)NC(C(=O)[O-])C1=CC=C(C(F)(F)F)C=C1)C1CC1	REAL300004826750	1	43	0.0	-53.73	357.14	9.06	-44.67
CC(C(=O)NC(C(=O)[O-])C1=CC=C(C(F)(F)F)C=C1)[NH+]1CCCCCC1	REAL300004826765	0	49	0.0	-52.35	381.32	9.39	-42.96
C[N@@H+]1CCC[C@H]1C(=O)NC(C(=O)[O-])C1=CC=C(C(F)(F)F)C=C1	REAL300004826768	0	40	0.0	-53.67	336.16	8.08	-45.59
C[N@H+]1CCC[C@H]1C(=O)NC(C(=O)[O-])C1=CC=C(C(F)(F)F)C=C1	REAL300004826768	1	40	0.0	-52.31	330.43	7.57	-44.74
CC(C)(C)[NH2+]CC(=O)NC(C(=O)[O-])C1=CC=C(C(F)(F)F)C=C1	REAL300004826816	0	42	0.0	-53.99	350.04	6.75	-47.24
CC[NH+](CC)CC1=CC=C(C(=O)NC(C(=O)[O-])C2=CC=C(C(F)(F)F)C=C2)O1	REAL300004826817	0	49	0.0	-70.80	411.49	10.16	-60.64
O=C([O-])C(NC(=O)CCCC[NH+]1CCCC1)C1=CC=C(C(F)(F)F)C=C1	REAL300004826818	0	49	0.0	-67.97	402.62	10.28	-57.69
C[N@H+](CC(=O)NC(C(=O)[O-])C1=CC=C(C(F)(F)F)C=C1)CC1=CC=CC=C1	REAL300004826820	1	46	0.0	-59.59	388.00	10.56	-49.03
C[N@@H+](CC(=O)NC(C(=O)[O-])C1=CC=C(C(F)(F)F)C=C1)CC1=CC=CC=C1	REAL300004826820	1	46	0.0	-58.79	387.76	10.63	-48.16
O=C([O-])C(NC(=O)C1=CN(C2=CC=[NH+]C=C2)N=C1)C1=CC=C(C(F)(F)F)C=C1	REAL300004826842	1	41	0.0	-74.43	370.38	8.48	-65.95
C[NH+](C)CC1=CC(C(=O)NC(C(=O)[O-])C2=CC=C(C(F)(F)F)C=C2)=NO1	REAL300004826854	1	42	0.0	-75.50	370.45	8.00	-67.50
CC(C)[N@@H+]1CCCC1C(=O)NC(C(=O)[O-])C1=CC=C(C(F)(F)F)C=C1	REAL300004826865	0	46	0.0	-54.00	370.30	9.05	-44.95
CC(C)[N@H+]1CCCC1C(=O)NC(C(=O)[O-])C1=CC=C(C(F)(F)F)C=C1	REAL300004826865	1	46	0.0	-54.07	370.27	9.08	-44.99
C[NH+]1CCC(OCC(=O)NC(C(=O)[O-])C2=CC=C(C(F)(F)F)C=C2)CC1	REAL300004826879	0	47	0.0	-74.52	391.29	9.06	-65.46
CCC[N@@H+]1CCCC(C(=O)NC(C(=O)[O-])C2=CC=C(C(F)(F)F)C=C2)C1	REAL300004826984	0	49	0.0	-61.15	395.03	9.98	-51.17
CCC[N@H+]1CCCC(C(=O)NC(C(=O)[O-])C2=CC=C(C(F)(F)F)C=C2)C1	REAL300004826984	1	49	0.0	-62.11	394.44	10.03	-52.08
O=C([O-])C(NC(=O)C[NH+]1CCC(CO)CC1)C1=CC=C(C(F)(F)F)C=C1	REAL300004827000	1	47	0.0	-56.27	384.88	6.22	-50.05
CC(C)[N@@H+]1CCCC(C(=O)NC(C(=O)[O-])C2=CC=C(C(F)(F)F)C=C2)C1	REAL300004827127	0	49	0.0	-59.28	389.60	9.80	-49.48
CC(C)[N@H+]1CCCC(C(=O)NC(C(=O)[O-])C2=CC=C(C(F)(F)F)C=C2)C1	REAL300004827127	1	49	0.0	-54.48	383.96	9.97	-44.51
C[N@@H+]1CC(C(=O)NC(C(=O)[O-])C2=CC=C(C(F)(F)F)C=C2)C(C(F)(F)F)C1	REAL300004827128	0	43	0.0	-68.40	361.88	9.45	-58.95
C[N@H+]1CC(C(=O)NC(C(=O)[O-])C2=CC=C(C(F)(F)F)C=C2)C(C(F)(F)F)C1	REAL300004827128	1	43	0.0	-69.29	368.45	8.54	-60.75
CC1=C(C)[NH+]=C(CCC(=O)NC(C(=O)[O-])C2=CC=C(C(F)(F)F)C=C2)N1	REAL300004827148	1	44	0.0	-57.35	381.33	8.32	-49.03
C[NH+](C)CCC1=CC=CC(C(=O)NC(C(=O)[O-])C2=CC=C(C(F)(F)F)C=C2)=C1	REAL300004827436	0	49	0.0	-74.03	411.73	11.37	-62.66
C[NH+](C)[C@H]1C[C@H](C(=O)NC(C(=O)[O-])C2=CC=C(C(F)(F)F)C=C2)C1	REAL300004827528	0	43	0.0	-62.40	360.84	8.76	-53.64
C[NH+](C)[C@H]1CC[C@@H](C(=O)NC(C(=O)[O-])C2=CC=C(C(F)(F)F)C=C2)CC1	REAL300004827532	0	49	0.0	-52.86	382.02	9.69	-43.17
CC1=[NH+]C=C2C=CC(C(=O)NC(C(=O)[O-])C3=CC=C(C(F)(F)F)C=C3)=CN12	REAL300004827535	0	41	0.0	-62.89	362.90	10.26	-52.63
CC(C)C[N@@H+]1CCCC(C(=O)NC(C(=O)[O-])C2=CC=C(C(F)(F)F)C=C2)C1	REAL300004827574	0	52	0.0	-61.12	412.27	10.76	-50.36
CC(C)C[N@H+]1CCCC(C(=O)NC(C(=O)[O-])C2=CC=C(C(F)(F)F)C=C2)C1	REAL300004827574	1	52	0.0	-54.19	406.26	10.88	-43.31
CC[N@@H+]1CCCC(C(=O)NC(C(=O)[O-])C2=CC=C(C(F)(F)F)C=C2)C1	REAL300004827575	0	46	0.0	-62.39	373.55	9.24	-53.15
CC[N@H+]1CCCC(C(=O)NC(C(=O)[O-])C2=CC=C(C(F)(F)F)C=C2)C1	REAL300004827575	1	46	0.0	-61.77	372.92	9.29	-52.48
C[N@@H+]1CCCC(C(=O)NC(C(=O)[O-])C2=CC=C(C(F)(F)F)C=C2)C1	REAL300004827580	0	43	0.0	-62.17	355.28	8.63	-53.54
C[N@H+]1CCCC(C(=O)NC(C(=O)[O-])C2=CC=C(C(F)(F)F)C=C2)C1	REAL300004827580	1	43	0.0	-64.91	355.87	8.57	-56.34
C[NH+](C)CC1=CC=C(C(=O)NC(C(=O)[O-])C2=CC=C(C(F)(F)F)C=C2)O1	REAL300004827582	1	43	0.0	-74.18	375.87	8.77	-65.41
O=C([O-])C(NC(=O)C12CC(C1)C[N@@H+]2C1CC1)C1=CC=C(C(F)(F)F)C=C1	REAL300004827590	1	45	0.0	-59.13	376.97	9.62	-49.51
O=C([O-])C(NC(=O)C12CC(C1)C[N@H+]2C1CC1)C1=CC=C(C(F)(F)F)C=C1	REAL300004827590	1	45	0.0	-60.63	368.37	10.31	-50.32
O=C([O-])C1CCC[N@H+](CC(=O)NC(C2CCOC2)C(F)(F)F)C1	REAL300004827658	1	44	0.0	-52.65	344.55	5.68	-46.97
O=C([O-])C1CCC[N@@H+](CC(=O)NC(C2CCOC2)C(F)(F)F)C1	REAL300004827658	1	44	0.0	-51.83	343.40	5.65	-46.18
CC1=CC(NC(=O)C[N@@H+]2CCCC(C(=O)[O-])C2)=CC=C1OC(F)F	REAL300004827772	0	44	0.0	-52.56	349.29	7.63	-44.93
CC1=CC(NC(=O)C[N@H+]2CCCC(C(=O)[O-])C2)=CC=C1OC(F)F	REAL300004827772	1	44	0.0	-51.95	344.07	7.63	-44.32
CC[NH+](CC)CC(CC)(CC)NC(=O)C1=CC=C(C(=O)[O-])C=C1	REAL300004827871	0	51	0.0	-73.29	356.43	10.60	-62.69
CC[NH+](CC)CC(CC)(CC)NC(=O)C1=CC=CC(OCC(=O)[O-])=C1	REAL300004827872	0	55	0.0	-82.92	385.11	10.81	-72.11
CC[NH+](CC)CC(CC)(CC)NC(=O)C1=CC=CC(C(=O)[O-])=C1	REAL300004827873	0	51	0.0	-86.01	354.03	10.54	-75.47
CC[NH+](CC)CC(CC)(CC)NC(=O)C1=CC=C(C(=O)[O-])S1	REAL300004827874	0	48	0.0	-63.99	342.58	9.95	-54.04
CC[NH+](CC)CC(CC)(CC)NC(=O)C1=CC=CC(C(=O)[O-])=N1	REAL300004827875	0	50	0.0	-53.48	354.59	8.55	-44.93
CCOC1=CC(C(=O)NC(CC)(CC)C[NH+](CC)CC)=CC=C1OCC(=O)[O-]	REAL300004827876	0	62	0.0	-79.16	436.09	11.49	-67.67
CC[NH+](CC)CC(CC)(CC)NC(=O)CCC1=CC=C(C(=O)[O-])C=C1	REAL300004827877	0	57	0.0	-76.45	402.57	11.76	-64.69
CC[NH+](CC)CC(CC)(CC)NC(=O)C1=CC=NC(C(=O)[O-])=C1	REAL300004827878	0	50	0.0	-88.02	350.21	8.78	-79.24
CC[NH+](CC)CC(CC)(CC)NC(=O)C=CC1=CC=C(C(=O)[O-])C=C1	REAL300004827879	0	55	0.0	-76.85	390.97	11.47	-65.38
CC[NH+](CC)CC(CC)(CC)NC(=O)C1=CC(C(=O)[O-])=CC([N+](=O)[O-])=C1	REAL300004827880	0	53	0.0	-76.00	384.59	11.27	-64.73
CC[NH+](CC)CC(CC)(CC)NC(=O)C1=CC(C(=O)[O-])=CC([N+](=O)[O-])=C1	REAL300004827881	0	53	0.0	-76.00	384.59	11.27	-64.73
CC[NH+](CC)CC(CC)(CC)NC(=O)C1=CC=C(C(=O)[O-])O1	REAL300004827882	0	48	0.0	-57.09	342.17	8.98	-48.11
CC[NH+](CC)CC(CC)(CC)NC(=O)CCC1=CC=CC=C1C(=O)[O-]	REAL300004827883	0	57	0.0	-65.66	396.38	11.92	-53.74
CC[NH+](CC)CC(CC)(CC)NC(=O)C1=CC(C)=C(OCC(=O)[O-])C(C)=C1	REAL300004827884	0	61	0.0	-76.74	429.12	12.36	-64.38
CC[NH+](CC)CC(CC)(CC)NC(=O)CC1=CC=CC(C(=O)[O-])=C1	REAL300004827885	0	54	0.0	-85.11	375.71	10.60	-74.51
CC[NH+](CC)CC(CC)(CC)NC(=O)C1CCCC(C(=O)[O-])C1	REAL300004827886	0	57	0.0	-81.72	382.57	10.50	-71.22
CC[NH+](CC)CC(CC)(CC)NC(=O)C1=CC=C(C(=O)[O-])N=C1	REAL300004827887	0	50	0.0	-71.79	346.83	8.15	-63.64
CC[NH+](CC)CC(CC)(CC)NC(=O)C1=CC=C(C(=O)[O-])C=N1	REAL300004827888	0	50	0.0	-60.94	346.20	9.15	-51.79
CC[NH+](CC)CC(CC)(CC)NC(=O)CC(C)(C)CC(=O)[O-]	REAL300004827889	0	56	0.0	-72.23	360.19	9.37	-62.86
CC[NH+](CC)CC(CC)(CC)NC(=O)C1=CC=C(C(=O)[O-])C=C1F	REAL300004827890	0	51	0.0	-73.68	360.46	10.66	-63.02
CC[NH+](CC)CC(CC)(CC)NC(=O)C1=CN=C(C(=O)[O-])C=N1	REAL300004827891	0	49	0.0	-64.77	347.76	6.97	-57.80
CC[NH+](CC)CC(CC)(CC)NC(=O)[C@H]1CC[C@H](C(=O)[O-])CC1	REAL300004827892	0	57	0.0	-71.97	384.36	10.51	-61.46
CC[NH+](CC)CC(CC)(CC)NC(=O)C1CCC(C(=O)[O-])CC1	REAL300004827893	0	57	0.0	-75.09	372.28	10.24	-64.85
CC[NH+](CC)CC(CC)(CC)NC(=O)CC1=CC=C(C(=O)[O-])C=C1	REAL300004827894	0	54	0.0	-85.52	374.33	11.50	-74.02
CC[NH+](CC)CC(CC)(CC)NC(=O)CN1C=C(C(=O)[O-])N=N1	REAL300004827895	0	50	0.0	-87.42	353.56	6.63	-80.79
CC[NH+](CC)CC(CC)(CC)NC(=O)C1=CC=C(C(=O)[O-])C(C)=N1	REAL300004827896	0	53	0.0	-62.19	369.69	9.36	-52.83
CC[NH+](CC)CC(CC)(CC)NC(=O)C1=CC(Br)=CC(C(=O)[O-])=C1	REAL300004827897	0	51	0.0	-74.74	367.45	11.24	-63.50
CC[NH+](CC)CC(CC)(CC)NC(=O)C1=CC=C(C(=O)[O-])C=C1	REAL300004827898	0	51	0.0	-73.29	356.43	10.60	-62.69
CC[NH+](CC)CC(CC)(CC)NC(=O)[C@H]1CC[C@@H](C(=O)[O-])C1	REAL300004827899	0	54	0.0	-78.64	363.85	9.87	-68.77
CC[NH+](CC)CC(CC)(CC)NC(=O)C1=CC=CC(CC(=O)[O-])=C1	REAL300004827900	0	54	0.0	-77.68	377.84	11.02	-66.66
CC[NH+](CC)CC(CC)(CC)NC(=O)C1=C(CC(=O)[O-])OC=C1	REAL300004827901	0	51	0.0	-77.40	350.78	9.67	-67.73
CC[NH+](CC)CC(CC)(CC)NC(=O)C1=C(CC(=O)[O-])OC=C1C	REAL300004827902	0	54	0.0	-57.95	382.02	10.05	-47.90
CC[NH+](CC)CC(CC)(CC)NC(=O)C1=CC(C(=O)[O-])=CC=N1	REAL300004827903	0	50	0.0	-70.74	353.50	8.84	-61.90
CC[NH+](CC)CC(CC)(CC)NC(=O)CC1CCC(C(=O)[O-])CC1	REAL300004827904	0	60	0.0	-70.96	396.21	11.29	-59.67
CC[NH+](CC)CC(CC)(CC)NC(=O)CC(C)(C)CC(=O)[O-]	REAL300004827905	0	56	0.0	-72.23	360.19	9.37	-62.86
CC[NH+](CC)CC(CC)(CC)NC(=O)CC(C)CC(=O)[O-]	REAL300004827906	0	53	0.0	-74.49	350.45	9.00	-65.49
CC[NH+](CC)CC(CC)(CC)NC(=O)C1=CC=NC2=C(C(=O)[O-])C=NN21	REAL300004827907	0	53	0.0	-69.71	375.88	9.68	-60.03
CC[NH+](CC)CC(CC)(CC)NC(=O)C1=C(CC(=O)[O-])C2=CC=CC=C2N1	REAL300004827908	0	58	0.0	-84.38	408.98	11.35	-73.03
CC[NH+](CC)CC(CC)(CC)NC(=O)C1=NOC(C(=O)[O-])=C1	REAL300004827909	0	47	0.0	-60.05	331.92	7.51	-52.54
CC[NH+](CC)CC(CC)(CC)NC(=O)CC1CCCC2=CC=C(C(=O)[O-])C=C21	REAL300004827910	0	64	0.0	-68.29	433.76	13.38	-54.91
CC[NH+](CC)CC(CC)(CC)NC(=O)C1=C(C)OC(C(=O)[O-])=C1	REAL300004827911	0	51	0.0	-62.07	359.15	9.72	-52.35
CC[NH+](CC)CC(CC)(CC)NC(=O)C1=CC(C)=C(C(=O)[O-])O1	REAL300004827912	0	51	0.0	-57.20	360.08	9.56	-47.64
CC[NH+](CC)CC(CC)(CC)NC(=O)CN1C=C(C(=O)[O-])C=N1	REAL300004827913	0	51	0.0	-83.34	357.79	8.08	-75.26
CC[NH+](CC)CC(CC)(CC)NC(=O)C1=CC=C(C=CC(=O)[O-])O1	REAL300004827914	0	52	0.0	-61.31	369.21	10.42	-50.89
CC[NH+](CC)CC(CC)(CC)NC(=O)C1=CC=C(OCC(=O)[O-])C=C1	REAL300004827915	0	55	0.0	-73.84	387.42	10.89	-62.95
CC[NH+](CC)CC(CC)(CC)NC(=O)CCSCC(=O)[O-]	REAL300004827916	0	51	0.0	-71.02	366.31	9.83	-61.19
CC[NH+](CC)CC(CC)(CC)NC(=O)C1=CC=C(C(=O)[O-])C=N1	REAL300004827917	0	50	0.0	-60.94	346.20	9.15	-51.79
CC[NH+](CC)CC(CC)(CC)NC(=O)C1=CC(C(=O)[O-])=NN1C	REAL300004827918	0	51	0.0	-83.25	350.38	8.19	-75.06
CC[NH+](CC)CC(CC)(CC)NC(=O)[C@H]1C[C@@H](C)[C@H](C(=O)[O-])O1	REAL300004827919	0	55	0.0	-81.51	377.11	9.38	-72.13
CC[NH+](CC)CC(CC)(CC)NC(=O)C1=CC=C(CC(=O)[O-])C=C1	REAL300004827920	0	54	0.0	-70.47	378.62	11.38	-59.09
CC[NH+](CC)CC(CC)(CC)NC(=O)C1=CC=C(C=CC(=O)[O-])C=C1	REAL300004827921	0	55	0.0	-79.36	388.50	11.90	-67.46
CC[NH+](CC)CC(CC)(CC)NC(=O)C=CC1=CC(C(=O)[O-])=CO1	REAL300004827922	0	52	0.0	-72.86	368.70	10.28	-62.58
CC[NH+](CC)CC(CC)(CC)NC(=O)COCC1=C(C(=O)[O-])N=CO1	REAL300004827923	0	54	0.0	-83.25	389.27	5.86	-77.39
CC[NH+](CC)CC(CC)(CC)NC(=O)C=CC1=CC=C(C(=O)[O-])O1	REAL300004827924	0	52	0.0	-66.73	376.33	10.39	-56.34
CC[NH+](CC)CC(CC)(CC)NC(=O)[C@H]1CC[C@@H](C(=O)[O-])C1	REAL300004827925	0	54	0.0	-78.64	363.85	9.87	-68.77
CC[NH+](CC)CC(CC)(CC)NC(=O)C1=CC=C(C)C(C(=O)[O-])=C1	REAL300004827926	0	54	0.0	-84.79	369.16	10.94	-73.85
CC[NH+](CC)CC(CC)(CC)NC(=O)C1=CN=CC(C(=O)[O-])=C1	REAL300004827927	0	50	0.0	-73.55	341.40	8.82	-64.73
CC[NH+](CC)CC(CC)(CC)NC(=O)C1=CC(C(=O)[O-])=CN=C1C	REAL300004827928	0	53	0.0	-56.37	365.63	9.35	-47.02
CC[NH+](CC)CC(CC)(CC)NC(=O)CN1C=CC(C(=O)[O-])=N1	REAL300004827929	0	51	0.0	-93.56	357.10	8.09	-85.47
CC[NH+](CC)CC(CC)(CC)NC(=O)CCCN1C=CC(C(=O)[O-])=N1	REAL300004827930	0	57	0.0	-93.05	400.72	9.46	-83.59
CC[NH+](CC)CC(CC)(CC)NC(=O)[C@H]1CC[C@@H](CCC(=O)[O-])O1	REAL300004827931	0	58	0.0	-81.06	400.98	10.45	-70.61
CC[NH+](CC)CC(CC)(CC)NC(=O)CC[C@@H]1C[C@H](C(=O)[O-])CO1	REAL300004827932	0	58	0.0	-73.21	399.70	8.87	-64.34
CC[NH+](CC)CC(CC)(CC)NC(=O)C1=C(C)C=C(C(=O)[O-])O1	REAL300004827933	0	51	0.0	-57.61	353.89	9.90	-47.71
CC[NH+](CC)CC(CC)(CC)NC(=O)[C@@H]1C2C=CC(CC2)[C@@H]1C(=O)[O-]	REAL300004827934	0	59	0.0	-43.39	369.13	11.09	-32.30
CC[NH+](CC)CC(CC)(CC)NC(=O)C(C(=O)[O-])C(C)C	REAL300004827935	0	53	0.0	-48.89	357.34	9.27	-39.62
CC[NH+](CC)CC(CC)(CC)NC(=O)[C@H]1CCCC[C@H]1C(=O)[O-]	REAL300004827936	0	57	0.0	-79.03	368.66	10.57	-68.46
CC[NH+](CC)CC(CC)(CC)NC(=O)CN1CCCC(C(=O)[O-])C1	REAL300004827937	1	59	0.0	-70.66	394.92	8.63	-62.03
CC[NH+](CC)CC(CC)(CC)NC(=O)C1=C(CC(=O)[O-])C2=CC=CC=C2N1	REAL300004827938	0	58	0.0	-84.38	408.98	11.35	-73.03
CC[NH+](CC)CC(CC)(CC)NC(=O)CN1C=C(C(=O)[O-])C2=CC=CC=C21	REAL300004827939	0	58	0.0	-93.30	413.69	12.71	-80.59
CC[NH+](CC)CC(CC)(CC)NC(=O)C1CC2(CC2C(=O)[O-])C1	REAL300004827940	0	55	0.0	-80.87	379.28	10.64	-70.23
CC[NH+](CC)CC(CC)(CC)NC(=O)[C@H]1C[C@]1(C(=O)[O-])C(C)C	REAL300004827941	0	57	0.0	-82.66	383.91	11.37	-71.29
CC[NH+](CC)CC(CC)(CC)NC(=O)C1=CC(C(=O)[O-])=CC=C1C	REAL300004827942	0	54	0.0	-55.42	374.19	11.13	-44.29
CC[NH+](CC)CC(CC)(CC)NC(=O)C1CC(C)(C(=O)[O-])C1	REAL300004827943	0	54	0.0	-75.40	365.82	10.03	-65.37
CC[NH+](CC)CC(CC)(CC)NC(=O)C1=CC(C(=O)[O-])=NN1	REAL300004827944	0	48	0.0	-76.92	340.41	6.71	-70.21
CC[NH+](CC)CC(CC)(CC)NC(=O)C1=CN=CC(C(=O)[O-])=C1C	REAL300004827945	0	53	0.0	-71.00	352.44	9.42	-61.58
CCCC(C(=O)[O-])C(=O)NC(CC)(CC)C[NH+](CC)CC	REAL300004827946	0	53	0.0	-49.23	353.69	9.79	-39.44
CC[NH+](CC)CC(CC)(CC)NC(=O)C1=CC=C(C(=O)[O-])C=C1C	REAL300004827947	0	54	0.0	-71.05	362.19	11.34	-59.71
CC[NH+](CC)CC(CC)(CC)NC(=O)C1=CC=C(C(=O)[O-])C=C1Cl	REAL300004827948	0	51	0.0	-71.80	368.44	11.10	-60.70
CC[NH+](CC)CC(CC)(CC)NC(=O)C1CC2(CC(C(=O)[O-])C2)C1	REAL300004827949	0	58	0.0	-75.01	390.63	11.68	-63.33
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O=C([O-])C(CCC1=CC=NC=C1)NC(=O)C1=CN(C2=CC=[NH+]C=C2)N=C1	REAL300004832903	1	43	0.0	-78.67	371.77	7.41	-71.26
C[NH+](C)CC1=CC(C(=O)NC(CCC2=CC=NC=C2)C(=O)[O-])=NO1	REAL300004832933	1	44	0.0	-80.47	370.81	6.87	-73.60
CC1C[N@H+](CC2=CC=CC=C2)CC1C(=O)NC(CCC1=CC=NC=C1)C(=O)[O-]	REAL300004832937	0	55	0.0	-71.17	431.79	10.76	-60.41
CC1C[N@@H+](CC2=CC=CC=C2)CC1C(=O)NC(CCC1=CC=NC=C1)C(=O)[O-]	REAL300004832937	1	55	0.0	-69.70	437.46	11.01	-58.69
CC(C)[N@@H+]1CCCC1C(=O)NC(CCC1=CC=NC=C1)C(=O)[O-]	REAL300004832953	0	48	0.0	-57.48	357.45	7.72	-49.76
CC(C)[N@H+]1CCCC1C(=O)NC(CCC1=CC=NC=C1)C(=O)[O-]	REAL300004832953	1	48	0.0	-64.03	361.93	7.96	-56.07
C[NH+](C)CCOC1=CC=C(C=CC(=O)NC(CCC2=CC=NC=C2)C(=O)[O-])C=C1	REAL300004832961	0	56	0.0	-83.01	454.95	10.43	-72.58
C[NH+]1CCC(OCC(=O)NC(CCC2=CC=NC=C2)C(=O)[O-])CC1	REAL300004832980	0	49	0.0	-78.18	392.42	8.06	-70.12
O=C([O-])C(CCC1=CC=NC=C1)NC(=O)C1=CC=C(C[NH+]2CCCCC2)O1	REAL300004832985	0	52	0.0	-78.91	418.86	9.59	-69.32
CCC[N@@H+]1CCCC(C(=O)NC(CCC2=CC=NC=C2)C(=O)[O-])C1	REAL300004833183	0	51	0.0	-57.00	389.27	9.17	-47.83
CCC[N@H+]1CCCC(C(=O)NC(CCC2=CC=NC=C2)C(=O)[O-])C1	REAL300004833183	1	51	0.0	-57.03	389.30	9.17	-47.86
CC(C)C[N@@H+]1CCCC1C(=O)NC(CCC1=CC=NC=C1)C(=O)[O-]	REAL300004833215	0	51	0.0	-60.20	397.53	9.09	-51.11
CC(C)C[N@H+]1CCCC1C(=O)NC(CCC1=CC=NC=C1)C(=O)[O-]	REAL300004833215	1	51	0.0	-63.59	391.66	8.57	-55.02
O=C([O-])C(CCC1=CC=NC=C1)NC(=O)C[NH+]1CCC(CO)CC1	REAL300004833216	1	49	0.0	-62.94	386.50	5.10	-57.84
O=C([O-])C(CCC1=CC=NC=C1)NC(=O)[C@]12CC[C@H]1C[N@H+](CC1=CC=CC=C1)C2	REAL300004833324	0	56	0.0	-79.08	441.62	11.38	-67.70
O=C([O-])C(CCC1=CC=NC=C1)NC(=O)[C@]12CC[C@H]1C[N@@H+](CC1=CC=CC=C1)C2	REAL300004833324	1	56	0.0	-80.20	442.29	11.41	-68.79
O=C([O-])C(CCC1=CC=NC=C1)NC(=O)C1CCCC[N@@H+]1CC1=CC=CC(F)=C1	REAL300004833369	1	55	0.0	-60.31	436.89	11.16	-49.15
O=C([O-])C(CCC1=CC=NC=C1)NC(=O)C1CCCC[N@H+]1CC1=CC=CC(F)=C1	REAL300004833369	1	55	0.0	-68.17	436.92	11.16	-57.01
CC(C)[N@@H+]1CCCC(C(=O)NC(CCC2=CC=NC=C2)C(=O)[O-])C1	REAL300004833460	0	51	0.0	-65.31	391.60	8.69	-56.62
CC(C)[N@H+]1CCCC(C(=O)NC(CCC2=CC=NC=C2)C(=O)[O-])C1	REAL300004833460	1	51	0.0	-65.98	390.76	8.73	-57.25
C[N@@H+]1CC(C(=O)NC(CCC2=CC=NC=C2)C(=O)[O-])C(C(F)(F)F)C1	REAL300004833461	0	45	0.0	-81.94	376.23	7.68	-74.26
C[N@H+]1CC(C(=O)NC(CCC2=CC=NC=C2)C(=O)[O-])C(C(F)(F)F)C1	REAL300004833461	1	45	0.0	-82.40	376.77	7.70	-74.70
CC1=C(C)[NH+]=C(CCC(=O)NC(CCC2=CC=NC=C2)C(=O)[O-])N1	REAL300004833486	1	46	0.0	-63.17	382.95	7.18	-55.99
C[NH+](C)CCC1=CC=CC(C(=O)NC(CCC2=CC=NC=C2)C(=O)[O-])=C1	REAL300004833995	0	51	0.0	-77.35	413.11	10.30	-67.05
C[NH+](C)CCOC1=CC=C(C(=O)NC(CCC2=CC=NC=C2)C(=O)[O-])C=C1	REAL300004834003	0	52	0.0	-82.70	420.65	9.20	-73.50
O=C([O-])C(CCC1=CC=NC=C1)NC(=O)CC1CC[NH+](CC2=CC=CC=C2)CC1	REAL300004834102	0	58	0.0	-67.46	451.59	11.89	-55.57
CC1C[N@H+](CC2=CC=C(C(=O)NC(CCC3=CC=NC=C3)C(=O)[O-])C=C2)CCO1	REAL300004834104	1	56	0.0	-84.30	438.22	9.57	-74.73
CC1C[N@@H+](CC2=CC=C(C(=O)NC(CCC3=CC=NC=C3)C(=O)[O-])C=C2)CCO1	REAL300004834104	1	56	0.0	-84.48	438.28	9.56	-74.92
C[NH+](C)[C@H]1C[C@H](C(=O)NC(CCC2=CC=NC=C2)C(=O)[O-])C1	REAL300004834149	0	45	0.0	-73.21	362.25	7.63	-65.58
C[NH+](C)[C@H]1CC[C@@H](C(=O)NC(CCC2=CC=NC=C2)C(=O)[O-])CC1	REAL300004834153	0	51	0.0	-70.66	384.77	8.64	-62.02
CC(C)C[N@@H+]1CCCC(C(=O)NC(CCC2=CC=NC=C2)C(=O)[O-])C1	REAL300004834224	0	54	0.0	-67.79	414.15	9.62	-58.17
CC(C)C[N@H+]1CCCC(C(=O)NC(CCC2=CC=NC=C2)C(=O)[O-])C1	REAL300004834224	1	54	0.0	-67.79	414.15	9.62	-58.17
CC[N@@H+]1CCCC(C(=O)NC(CCC2=CC=NC=C2)C(=O)[O-])C1	REAL300004834225	0	48	0.0	-65.46	374.70	8.24	-57.22
CC[N@H+]1CCCC(C(=O)NC(CCC2=CC=NC=C2)C(=O)[O-])C1	REAL300004834225	1	48	0.0	-65.46	374.70	8.24	-57.22
C[N@@H+]1CCCC(C(=O)NC(CCC2=CC=NC=C2)C(=O)[O-])C1	REAL300004834229	0	45	0.0	-67.52	357.04	7.58	-59.94
C[N@H+]1CCCC(C(=O)NC(CCC2=CC=NC=C2)C(=O)[O-])C1	REAL300004834229	1	45	0.0	-67.52	357.04	7.58	-59.94
CN(C)CC1=CC=C(C(=O)NC(CCC2=CC=NC=C2)C(=O)[O-])O1	REAL300004834231	0	45	0.0	-80.12	375.96	7.69	-72.43
C[NH+](C)CC1=CC=C(C(=O)NC(CCC2=CC=NC=C2)C(=O)[O-])O1	REAL300004834231	1	45	0.0	-80.12	375.96	7.69	-72.43
C[N@@H+]1CCCC(C(C)(C)C(=O)NC(CCC2=CC=NC=C2)C(=O)[O-])C1	REAL300004834237	0	54	0.0	-77.13	394.83	8.65	-68.48
C[N@H+]1CCCC(C(C)(C)C(=O)NC(CCC2=CC=NC=C2)C(=O)[O-])C1	REAL300004834237	1	54	0.0	-77.13	394.83	8.65	-68.48
O=C([O-])C(CCC1=CC=NC=C1)NC(=O)C12CC(C1)C[N@@H+]2C1CC1	REAL300004834240	0	47	0.0	-67.31	367.11	8.84	-58.47
CC(NC(=O)C[N@@H+]1CCCC(C(=O)[O-])C1)C1=CC=C2NC(C3CC3)=NC2=C1	REAL300004834322	0	53	0.0	-55.26	412.35	9.33	-45.93
CC(NC(=O)C[N@H+]1CCCC(C(=O)[O-])C1)C1=CC=C2NC(C3CC3)=NC2=C1	REAL300004834322	1	53	0.0	-54.00	411.25	9.31	-44.69
CC(NC(=O)C[N@@H+]1CCCC(C(=O)[O-])C1)C1=CC=C2N=C(C3CC3)NC2=C1	REAL300004834322	1	53	0.0	-54.45	412.39	9.34	-45.11
CC(NC(=O)C[N@H+]1CCCC(C(=O)[O-])C1)C1=CC=C2N=C(C3CC3)NC2=C1	REAL300004834322	1	53	0.0	-54.45	412.39	9.34	-45.11
CC1=CC(OC(F)F)=CC=C1NC(=O)C[N@@H+]1CCCC(C(=O)[O-])C1	REAL300004834447	0	44	0.0	-54.63	341.52	7.74	-46.89
CC1(C)C2CCC(C2)C1CNC(=O)C[N@@H+]1CCCC(C(=O)[O-])C1	REAL300004834597	0	53	0.0	-44.18	359.84	8.18	-36.00
CC(C1=CC=CC=C1)C1CCN(C(=O)C[N@@H+]2CCCC(C(=O)[O-])C2)CC1	REAL300004834720	0	56	0.0	-43.82	400.98	11.60	-32.22
CC(C1=CC=CC=C1)C1CCN(C(=O)C[N@H+]2CCCC(C(=O)[O-])C2)CC1	REAL300004834720	1	56	0.0	-43.82	400.98	11.60	-32.22
O=C([O-])C1CCC[N@H+](CC(=O)N2CCC3=C(C=CC(F)=C3F)C2)C1	REAL300004834849	0	44	0.0	-55.02	344.80	9.75	-45.27
O=C([O-])C1CCC[N@@H+](CC(=O)N2CCC3=C(C=CC(F)=C3F)C2)C1	REAL300004834849	1	44	0.0	-55.02	344.80	9.75	-45.27
CC1=C(CN(C)C(=O)C[N@@H+]2CCCC(C(=O)[O-])C2)C2=CC=CC=C2O1	REAL300004834997	0	49	0.0	-50.40	374.89	10.47	-39.93
CC1=C(CN(C)C(=O)C[N@H+]2CCCC(C(=O)[O-])C2)C2=CC=CC=C2O1	REAL300004834997	1	49	0.0	-50.40	374.89	10.47	-39.93
CC1(C)CCN(C(=O)C[N@@H+]2CCCC(C(=O)[O-])C2)CC1CO	REAL300004835175	0	50	0.0	-47.83	353.41	5.40	-42.43
CC1(C)CCN(C(=O)C[N@H+]2CCCC(C(=O)[O-])C2)CC1CO	REAL300004835175	1	50	0.0	-44.61	345.90	4.94	-39.67
COC1=CC=C(C[C@H]2CCCN2C(=O)C[N@@H+]2CCCC(C(=O)[O-])C2)C=C1OC	REAL300004835268	0	58	0.0	-47.19	415.86	9.61	-37.58
COC1=CC=C(C[C@H]2CCCN2C(=O)C[N@H+]2CCCC(C(=O)[O-])C2)C=C1OC	REAL300004835268	1	58	0.0	-48.90	427.38	9.80	-39.10
O=C([O-])C1CCC[N@H+](CC(=O)NCCN2N=CC3=CC=CC=C32)C1	REAL300004835409	0	46	0.0	-50.58	358.41	7.15	-43.43
O=C([O-])C1CCC[N@@H+](CC(=O)NCCN2N=CC3=CC=CC=C32)C1	REAL300004835409	1	46	0.0	-55.04	360.31	7.59	-47.45
CC1=CC=C(F)C(CNC(=O)C[N@@H+]2CCCC(C(=O)[O-])C2)=C1	REAL300004835497	0	43	0.0	-45.70	337.59	8.09	-37.61
CC1=CC=C(F)C(CNC(=O)C[N@H+]2CCCC(C(=O)[O-])C2)=C1	REAL300004835497	1	43	0.0	-47.91	343.79	8.11	-39.80
O=C([O-])C1CCC[N@H+](CC(=O)N2CCC(C3COCCO3)CC2)C1	REAL300004835605	0	52	0.0	-45.54	368.23	6.84	-38.70
O=C([O-])C1CCC[N@@H+](CC(=O)N2CCC(C3COCCO3)CC2)C1	REAL300004835605	1	52	0.0	-49.84	377.02	7.25	-42.59
O=C([O-])C1CCC[N@H+](CC(=O)N2CCC(CCC3=CC=CN=C3)CC2)C1	REAL300004835734	0	55	0.0	-47.09	402.32	10.29	-36.80
O=C([O-])C1CCC[N@@H+](CC(=O)N2CCC(CCC3=CC=CN=C3)CC2)C1	REAL300004835734	1	55	0.0	-50.60	409.84	10.77	-39.83
O=C([O-])C1CCC[N@H+](CC(=O)NC2CCC3=C(F)C=C(F)C=C32)C1	REAL300004835862	0	44	0.0	-52.11	352.97	8.82	-43.29
O=C([O-])C1CCC[N@@H+](CC(=O)NC2CCC3=C(F)C=C(F)C=C32)C1	REAL300004835862	1	44	0.0	-51.26	352.16	8.80	-42.46
CN1C=CC(C(C)(C)NC(=O)C[N@@H+]2CCCC(C(=O)[O-])C2)=N1	REAL300004835994	0	46	0.0	-45.78	344.96	6.47	-39.31
CN1C=CC(C(C)(C)NC(=O)C[N@H+]2CCCC(C(=O)[O-])C2)=N1	REAL300004835994	1	46	0.0	-45.01	345.08	6.63	-38.38
O=C(C[N@H+]1CCCC(C(=O)[O-])C1)NCC1CCCC12CCOCC2	REAL300004836098	0	54	0.0	-45.70	375.18	6.79	-38.91
O=C(C[N@@H+]1CCCC(C(=O)[O-])C1)NCC1CCCC12CCOCC2	REAL300004836098	1	54	0.0	-48.86	377.13	7.22	-41.64
O=C(C[N@H+]1CCCC(C(=O)[O-])C1)NC1CC2(C1)CCOCC2	REAL300004836188	0	48	0.0	-49.74	355.16	6.38	-43.36
O=C(C[N@@H+]1CCCC(C(=O)[O-])C1)NC1CC2(C1)CCOCC2	REAL300004836188	1	48	0.0	-49.24	355.30	6.36	-42.88
O=C([O-])C1CCC[N@H+](CC(=O)N2CC34CS(=O)(=O)CC3(C2)CCCC4)C1	REAL300004836419	0	54	0.0	-52.82	388.02	7.68	-45.14
O=C([O-])C1CCC[N@@H+](CC(=O)N2CC34CS(=O)(=O)CC3(C2)CCCC4)C1	REAL300004836419	1	54	0.0	-54.99	392.73	6.47	-48.52
O=C(C[N@H+]1CCCC(C(=O)[O-])C1)NC1(C2CCOCC2)CC1	REAL300004836497	0	48	0.0	-45.04	341.50	6.23	-38.81
O=C(C[N@@H+]1CCCC(C(=O)[O-])C1)NC1(C2CCOCC2)CC1	REAL300004836497	1	48	0.0	-47.61	349.77	6.68	-40.93
O=C([O-])C1CCC[N@H+](CC(=O)N2CCSC3=CC=CC=C3C2)C1	REAL300004836601	0	45	0.0	-50.07	350.65	10.14	-39.93
O=C([O-])C1CCC[N@@H+](CC(=O)N2CCSC3=CC=CC=C3C2)C1	REAL300004836601	1	45	0.0	-48.87	350.75	10.13	-38.74
O=C(C[N@H+]1CCCC(C(=O)[O-])C1)NCC1CCS(=O)(=O)N1	REAL300004836835	0	42	0.0	-60.55	334.32	0.99	-59.56
O=C(C[N@@H+]1CCCC(C(=O)[O-])C1)NCC1CCS(=O)(=O)N1	REAL300004836835	1	42	0.0	-60.72	328.53	0.94	-59.78
C=CCCC(NC(=O)C1CC[NH+](CC2=CC=CC=C2)CC1)C(=O)[O-]	REAL300004838134	0	50	0.0	-74.00	391.54	10.39	-63.61
C=CCCC(NC(=O)C1CCC[N@@H+]1CC1=CC=CC=C1)C(=O)[O-]	REAL300004838908	0	47	0.0	-58.35	368.57	9.34	-49.01
C=CCCC(NC(=O)C1CCC[N@H+]1CC1=CC=CC=C1)C(=O)[O-]	REAL300004838908	1	47	0.0	-58.30	368.25	9.39	-48.91
C=CCCC(NC(=O)C(C[NH+]1CCCC1)C1=CC=CC=C1)C(=O)[O-]	REAL300004839687	0	50	0.0	-64.17	394.48	10.37	-53.80
C=CCCC(NC(=O)C1CC[NH+](CC2=CSC(C)=N2)CC1)C(=O)[O-]	REAL300004839748	1	49	0.0	-73.90	399.27	8.20	-65.70
C=CCCC(NC(=O)CCC1=CC=C(OCC[NH+](C)C)C=C1)C(=O)[O-]	REAL300004839805	0	53	0.0	-77.61	424.81	9.95	-67.66
C=CCCC(NC(=O)C1=CC=CC(C[N@H+](C)CC2=CC=CC=C2)=C1)C(=O)[O-]	REAL300004839818	0	53	0.0	-77.96	425.60	12.28	-65.68
C=CCCC(NC(=O)C1=CC=CC(C[N@@H+](C)CC2=CC=CC=C2)=C1)C(=O)[O-]	REAL300004839818	1	53	0.0	-76.94	424.77	12.34	-64.60
C=CCCC(NC(=O)C1(C)CC[NH+](CC2=CC=CC=C2)CC1)C(=O)[O-]	REAL300004839819	0	53	0.0	-53.87	402.38	10.86	-43.01
C=CCCC(NC(=O)C1(C(F)(F)F)CC[N@H+](CC2=CC=CC=C2)C1)C(=O)[O-]	REAL300004839857	0	50	0.0	-55.93	406.31	10.81	-45.12
C=CCCC(NC(=O)C1(C(F)(F)F)CC[N@@H+](CC2=CC=CC=C2)C1)C(=O)[O-]	REAL300004839857	1	50	0.0	-56.58	407.45	10.73	-45.85
C=CCCC(NC(=O)C1CCCC[N@@H+]1CC1=CC=C(F)C=C1)C(=O)[O-]	REAL300004839911	1	50	0.0	-62.08	384.22	10.26	-51.82
C=CCCC(NC(=O)C1CCCC[N@H+]1CC1=CC=C(F)C=C1)C(=O)[O-]	REAL300004839911	1	50	0.0	-54.83	395.52	10.48	-44.35
C=CCCC(NC(=O)C1CCC[N@@H+]1CC1=CC=C(F)C=C1)C(=O)[O-]	REAL300004839912	1	47	0.0	-64.75	382.17	10.06	-54.69
C=CCCC(NC(=O)C1CCC[N@H+]1CC1=CC=C(F)C=C1)C(=O)[O-]	REAL300004839912	1	47	0.0	-52.92	374.07	9.45	-43.47
C=CCCC(NC(=O)C1=CC=C(NC2=CC=[NH+]C=C2)C=C1)C(=O)[O-]	REAL300004839960	0	43	0.0	-78.12	359.89	7.86	-70.26
C=CCCC(NC(=O)C1=C(C2=CC=CC=C2)N(CC[NH+](C)C)N=C1)C(=O)[O-]	REAL300004839965	0	53	0.0	-80.23	423.78	10.02	-70.21
C=CCCC(NC(=O)C1CCCC[N@@H+]1C1CCCC1)C(=O)[O-]	REAL300004839989	0	50	0.0	-56.15	367.60	8.99	-47.16
C=CCCC(NC(=O)C1CCCC[N@H+]1C1CCCC1)C(=O)[O-]	REAL300004839989	1	50	0.0	-56.42	361.25	9.14	-47.28
C=CCCC(NC(=O)C1CCC([NH+]2CCOCC2)CC1)C(=O)[O-]	REAL300004839990	0	51	0.0	-76.63	382.21	7.54	-69.09
C=CCCC(NC(=O)C1=CC=C(C[N@@H+](CC)C(C)C)C=C1)C(=O)[O-]	REAL300004840012	0	52	0.0	-79.24	389.22	10.20	-69.04
C=CCCC(NC(=O)C1=CC=C(C[N@H+](CC)C(C)C)C=C1)C(=O)[O-]	REAL300004840012	1	52	0.0	-78.74	388.19	10.10	-68.64
C=CCCC(NC(=O)C1CC[N@H+](CC2=CC=CC=C2)C1)C(=O)[O-]	REAL300004840033	0	47	0.0	-66.62	374.29	9.60	-57.02
C=CCCC(NC(=O)C1CC[N@@H+](CC2=CC=CC=C2)C1)C(=O)[O-]	REAL300004840033	1	47	0.0	-66.72	375.73	9.71	-57.01
C=CCCC(NC(=O)C1CC[NH+](C2CCSC2)CC1)C(=O)[O-]	REAL300004840034	0	48	0.0	-72.08	370.31	8.91	-63.17
C=CCCC(NC(=O)C(C1=CC=CC=C1)N1CC[NH+](C)CC1)C(=O)[O-]	REAL300004840055	1	52	0.0	-69.01	404.15	8.52	-60.49
C=CCCC(NC(=O)CC1([NH+]2CCOCC2)CCCC1)C(=O)[O-]	REAL300004840056	0	51	0.0	-64.94	367.12	7.16	-57.78
C=CCCC(NC(=O)C(C)[N@H+](C)CC1=CC=CC=C1)C(=O)[O-]	REAL300004840059	0	46	0.0	-57.11	365.48	9.25	-47.86
C=CCCC(NC(=O)C(C)[N@@H+](C)CC1=CC=CC=C1)C(=O)[O-]	REAL300004840059	1	46	0.0	-57.57	365.51	9.19	-48.38
C=CCCC(NC(=O)C1CCC[N@H+](CCC2=CC=CC=C2)C1)C(=O)[O-]	REAL300004840066	0	53	0.0	-67.97	414.14	11.33	-56.64
C=CCCC(NC(=O)C1CCC[N@@H+](CCC2=CC=CC=C2)C1)C(=O)[O-]	REAL300004840066	1	53	0.0	-70.75	414.36	11.27	-59.48
C=CCCC(NC(=O)C(C1=CC=CC=C1)[NH+]1CCC(O)CC1)C(=O)[O-]	REAL300004840103	1	51	0.0	-58.67	397.81	7.19	-51.48
C=CCCC(NC(=O)C(C1=CC=CC=C1)[N@@H+](C)CC)C(=O)[O-]	REAL300004840104	0	46	0.0	-51.86	352.69	8.99	-42.87
C=CCCC(NC(=O)C(C1=CC=CC=C1)[N@H+](C)CC)C(=O)[O-]	REAL300004840104	1	46	0.0	-51.86	363.25	9.35	-42.51
C=CCCC(NC(=O)C(C1=CC=CC=C1)[NH+](CC)CC)C(=O)[O-]	REAL300004840109	0	49	0.0	-49.87	363.28	9.19	-40.68
C=CCCC(NC(=O)C(C1=CC=C(Cl)C=C1)[NH+](C)C)C(=O)[O-]	REAL300004840112	1	43	0.0	-55.02	362.13	9.22	-45.80
C=CCCC(NC(=O)C1=CC=C(C[NH+]2CCCC2)C=C1)C(=O)[O-]	REAL300004840126	0	47	0.0	-79.04	371.99	9.82	-69.22
C=CCCC(NC(=O)C1=CC=CC(C[NH+]2CCCCC2)=C1)C(=O)[O-]	REAL300004840132	0	50	0.0	-72.66	390.45	10.55	-62.11
C=CCCC(NC(=O)C1CC[NH+](C2CCN(CC)CC2)CC1)C(=O)[O-]	REAL300004840138	0	58	0.0	-70.15	425.60	8.15	-62.00
C=CCCC(NC(=O)C1=CC=C(C[NH+]2CC(C)OC(C)C2)C=C1)C(=O)[O-]	REAL300004840144	1	54	0.0	-83.29	422.89	9.63	-73.66
C=CCCC(NC(=O)CC1C[N@H+](CC2=CC=CC=C2)CCO1)C(=O)[O-]	REAL300004840155	1	51	0.0	-77.10	398.29	9.68	-67.42
C=CCCC(NC(=O)CC1C[N@@H+](CC2=CC=CC=C2)CCO1)C(=O)[O-]	REAL300004840155	1	51	0.0	-73.73	404.23	9.78	-63.95
C=CCCC(NC(=O)C1CCCC[N@@H+]1CC1=CC=CC=C1)C(=O)[O-]	REAL300004840170	0	50	0.0	-52.46	389.15	10.42	-42.04
C=CCCC(NC(=O)C1CCCC[N@H+]1CC1=CC=CC=C1)C(=O)[O-]	REAL300004840170	1	50	0.0	-54.31	379.94	10.19	-44.12
C=CCCC(NC(=O)C1=C(C)N(C2=CC=[NH+]C=C2)N=C1)C(=O)[O-]	REAL300004840172	1	41	0.0	-79.16	346.50	7.09	-72.07
C=CCCC(NC(=O)C1=CC=C(C[NH+]2CCCCC2)C=C1)C(=O)[O-]	REAL300004840180	0	50	0.0	-80.52	390.14	10.51	-70.01
C=CCCC(NC(=O)C1=NOC(C[NH+]2CCCC2)=C1)C(=O)[O-]	REAL300004840191	1	43	0.0	-76.55	353.90	7.36	-69.19
C=CCCC(NC(=O)C1=CC=C(CC[NH+](C)C)C=C1)C(=O)[O-]	REAL300004840192	0	46	0.0	-84.37	370.54	9.59	-74.78
C=CCCC(NC(=O)C1C[N@H+](CC2=CC=CC=C2)CCO1)C(=O)[O-]	REAL300004840199	1	48	0.0	-57.68	377.69	9.06	-48.62
C=CCCC(NC(=O)C1C[N@@H+](CC2=CC=CC=C2)CCO1)C(=O)[O-]	REAL300004840199	1	48	0.0	-55.64	376.89	9.10	-46.54
C=CCCC(NC(=O)C1=CC=CC=C1OCC[N@H+]1CCCCC1C)C(=O)[O-]	REAL300004840203	0	57	0.0	-64.34	434.68	12.10	-52.24
C=CCCC(NC(=O)C1=CC=CC=C1OCC[N@@H+]1CCCCC1C)C(=O)[O-]	REAL300004840203	1	57	0.0	-61.80	427.50	11.82	-49.98
C=CCCC(NC(=O)C(C)[NH+]1CCC(CC2=CC=CC=C2)CC1)C(=O)[O-]	REAL300004840211	0	56	0.0	-56.59	423.59	11.57	-45.02
C=CCCC(NC(=O)C[N@H+](C)CCC1=CC=CC=C1)C(=O)[O-]	REAL300004840243	0	46	0.0	-60.54	369.04	9.70	-50.84
C=CCCC(NC(=O)C[N@@H+](C)CCC1=CC=CC=C1)C(=O)[O-]	REAL300004840243	1	46	0.0	-61.11	369.63	9.72	-51.39
C=CCCC(NC(=O)CC[N@@H+](C)CCOCCOC)C(=O)[O-]	REAL300004840244	0	50	0.0	-64.99	398.04	5.86	-59.13
C=CCCC(NC(=O)CC[N@H+](C)CCOCCOC)C(=O)[O-]	REAL300004840244	1	50	0.0	-64.86	398.09	5.88	-58.98
C=CCCC(NC(=O)CCC[NH+]1CCN(C2=CC=CC=C2)CC1)C(=O)[O-]	REAL300004840253	0	55	0.0	-72.51	425.04	9.35	-63.16
C=CCCC(NC(=O)CCN1CC[NH+](C(C)C)CC1)C(=O)[O-]	REAL300004840282	0	51	0.0	-70.32	385.84	6.44	-63.88
C=CCCC(NC(=O)CC[NH+]1CCN(C(C)C)CC1)C(=O)[O-]	REAL300004840282	1	51	0.0	-64.01	381.57	6.22	-57.79
C=CCCC(NC(=O)CCCN1CC[NH+](C(C)C)CC1)C(=O)[O-]	REAL300004840283	0	54	0.0	-68.71	407.58	7.19	-61.52
C=CCCC(NC(=O)CCC[NH+]1CCN(C(C)C)CC1)C(=O)[O-]	REAL300004840283	1	54	0.0	-68.34	403.90	6.97	-61.37
C=CCCC(NC(=O)CC[NH+]1CCN(C2=CC=CC(C)=C2)CC1)C(=O)[O-]	REAL300004840288	0	55	0.0	-68.70	424.94	9.22	-59.48
C=CCCC(NC(=O)CC[NH+]1CCN(C2=CC=CC=C2)CC1)C(=O)[O-]	REAL300004840289	0	52	0.0	-67.35	402.71	8.58	-58.77
C=CCCC(NC(=O)C1CCC[N@H+](CC2=CC=CN=C2)C1)C(=O)[O-]	REAL300004840293	0	49	0.0	-66.43	380.55	8.85	-57.58
C=CCCC(NC(=O)C1CCC[N@@H+](CC2=CC=CN=C2)C1)C(=O)[O-]	REAL300004840293	1	49	0.0	-66.44	380.49	8.84	-57.60
C=CCCC(NC(=O)C(C)[N@@H+]1CCC2=CC=CC=C2C1)C(=O)[O-]	REAL300004840297	1	47	0.0	-56.85	365.35	9.77	-47.08
C=CCCC(NC(=O)C(C)[N@H+]1CCC2=CC=CC=C2C1)C(=O)[O-]	REAL300004840297	1	47	0.0	-59.69	365.77	9.77	-49.92
C=CCCC(NC(=O)CC1CC[N@H+](CC2=CC=CC=C2)C1)C(=O)[O-]	REAL300004840323	0	50	0.0	-72.11	393.07	10.38	-61.73
C=CCCC(NC(=O)CC1CC[N@@H+](CC2=CC=CC=C2)C1)C(=O)[O-]	REAL300004840323	1	50	0.0	-72.71	396.20	10.47	-62.24
C=CCCC(NC(=O)C1CCC[N@H+](CC2=CC=CC(F)=C2)C1)C(=O)[O-]	REAL300004840348	0	50	0.0	-65.15	391.12	10.71	-54.44
C=CCCC(NC(=O)C1CCC[N@@H+](CC2=CC=CC(F)=C2)C1)C(=O)[O-]	REAL300004840348	1	50	0.0	-66.12	398.25	10.47	-55.65
C=CCCC(NC(=O)CC[NH+]1CCN(C2=CC=CC=N2)CC1)C(=O)[O-]	REAL300004840351	0	51	0.0	-67.01	400.43	8.00	-59.01
C=CCCC(NC(=O)C1CC[NH+](CC2=NC=CN2C)CC1)C(=O)[O-]	REAL300004840381	1	50	0.0	-79.50	388.28	8.64	-70.86
C=CCCC(NC(=O)C1CC[N@@H+](C2CCCCC2)C1)C(=O)[O-]	REAL300004840382	0	50	0.0	-64.86	376.21	9.13	-55.73
C=CCCC(NC(=O)C1CC[N@H+](C2CCCCC2)C1)C(=O)[O-]	REAL300004840382	1	50	0.0	-66.44	376.06	9.09	-57.35
C=CCCC(NC(=O)C1C[N@H+](CC2=CC=CC=C2)CC12CCOC2)C(=O)[O-]	REAL300004840397	0	55	0.0	-69.64	423.65	9.25	-60.39
C=CCCC(NC(=O)C1C[N@@H+](CC2=CC=CC=C2)CC12CCOC2)C(=O)[O-]	REAL300004840397	1	55	0.0	-69.73	423.31	9.21	-60.52
C=CCCC(NC(=O)C1CC[N@@H+](C(C)C)CC1C1=CN(C)N=C1)C(=O)[O-]	REAL300004840403	0	56	0.0	-73.24	413.45	8.46	-64.78
C=CCCC(NC(=O)C1CC[N@H+](C(C)C)CC1C1=CN(C)N=C1)C(=O)[O-]	REAL300004840403	1	56	0.0	-72.49	413.49	8.45	-64.04
C=CCCC(NC(=O)C1CC[N@@H+](C)CC1C1=CN(C)N=C1)C(=O)[O-]	REAL300004840404	0	50	0.0	-73.34	371.32	7.19	-66.15
C=CCCC(NC(=O)C1CC[N@H+](C)CC1C1=CN(C)N=C1)C(=O)[O-]	REAL300004840404	1	50	0.0	-73.99	394.50	8.10	-65.89
C=CCCC(NC(=O)C1=CC=CC(CN2CC[NH+](C)CC2)=C1)C(=O)[O-]	REAL300004840409	0	52	0.0	-70.74	407.33	8.18	-62.56
C=CCCC(NC(=O)C1=CC=C(CN2CC[NH+](C)CC2)C=C1)C(=O)[O-]	REAL300004840410	0	52	0.0	-77.98	406.62	7.94	-70.04
C=CCCC(NC(=O)C1=CC=C(C[NH+]2CCN(C)CC2)C=C1)C(=O)[O-]	REAL300004840410	1	52	0.0	-81.16	406.97	8.01	-73.15
C=CCCC(NC(=O)C1=CC=C(OCC[NH+](CC)CC)C=C1)C(=O)[O-]	REAL300004840411	0	53	0.0	-79.16	413.88	9.85	-69.31
C=CCCC(NC(=O)C1=CC=C(C[NH+]2CCC(CO)CC2)C=C1)C(=O)[O-]	REAL300004840483	0	54	0.0	-83.93	422.12	7.86	-76.07
C=CCCC(NC(=O)C1CCC[N@H+](CC2=CC=CC=C2)C1)C(=O)[O-]	REAL300004840485	0	50	0.0	-64.17	391.64	10.46	-53.71
C=CCCC(NC(=O)C1CCC[N@@H+](CC2=CC=CC=C2)C1)C(=O)[O-]	REAL300004840485	1	50	0.0	-62.88	391.57	10.46	-52.42
C=CCCC(NC(=O)C1(O)CC[N@H+](CC2=CC=CC=C2)C1)C(=O)[O-]	REAL300004840539	0	48	0.0	-62.59	384.36	6.72	-55.87
C=CCCC(NC(=O)C1(O)CC[N@@H+](CC2=CC=CC=C2)C1)C(=O)[O-]	REAL300004840539	1	48	0.0	-61.26	383.83	6.74	-54.52
C=CCCC(NC(=O)C1=C(C[NH+](C)C)C2=CC=CC=C2O1)C(=O)[O-]	REAL300004840543	0	46	0.0	-58.92	369.74	9.10	-49.82
C=CCCC(NC(=O)C(C1=CC=CC(C(F)(F)F)=C1)[NH+](CC)CC)C(=O)[O-]	REAL300004840545	0	52	0.0	-61.62	411.14	10.48	-51.14
C=CCCC(NC(=O)C(C(C)C)[NH+]1CC(C)OC(C)C1)C(=O)[O-]	REAL300004840570	1	53	0.0	-52.37	390.23	8.22	-44.15
C=CCCC(NC(=O)C1=CC=C2NC3=C(C[N@H+](C)CC3)C2=C1)C(=O)[O-]	REAL300004840592	1	48	0.0	-80.85	383.68	9.14	-71.71
C=CCCC(NC(=O)C1=CC=C2NC3=C(C[N@@H+](C)CC3)C2=C1)C(=O)[O-]	REAL300004840592	1	48	0.0	-80.71	383.89	9.12	-71.59
C=CCCC(NC(=O)C1=CC=C(C[NH+](CC)CC)O1)C(=O)[O-]	REAL300004840642	0	46	0.0	-72.96	371.08	8.39	-64.57
C=CCCC(NC(=O)C1CCN(C2=CC=C(C)C=[NH+]2)CC1)C(=O)[O-]	REAL300004840644	1	49	0.0	-70.02	384.53	8.35	-61.67
C=CCCC(NC(=O)C1=CC=C(N2CC[NH+](C(C)C)CC2)C=C1)C(=O)[O-]	REAL300004840647	0	55	0.0	-80.81	416.90	9.08	-71.73
C=CCCC(NC(=O)C1=CN(C2=CC=[NH+]C=C2)N=C1)C(=O)[O-]	REAL300004840656	1	38	0.0	-76.36	329.19	6.69	-69.67
C=CCCC(NC(=O)C1C[N@@H+](CC2=CC=CC=C2)CC1C)C(=O)[O-]	REAL300004840687	0	50	0.0	-70.30	395.45	10.20	-60.10
C=CCCC(NC(=O)C1C[N@H+](CC2=CC=CC=C2)CC1C)C(=O)[O-]	REAL300004840687	1	50	0.0	-74.21	396.08	10.33	-63.88
C=CCCC(NC(=O)C=CC1=CC=C(OCC[NH+](C)C)C=C1)C(=O)[O-]	REAL300004840703	0	51	0.0	-81.48	412.99	9.73	-71.75
C=CCCC(NC(=O)C1=CC=C(C[NH+]2CCCCC2)O1)C(=O)[O-]	REAL300004840719	0	47	0.0	-75.98	375.58	8.87	-67.11
C=CCCC(NC(=O)[C@H]1C[N@@H+](C(C)(C)C)C[C@@H]1C(F)(F)F)C(=O)[O-]	REAL300004840745	0	49	0.0	-61.19	384.49	8.45	-52.74
C=CCCC(NC(=O)[C@H]1C[N@H+](C(C)(C)C)C[C@@H]1C(F)(F)F)C(=O)[O-]	REAL300004840745	1	49	0.0	-53.34	383.87	8.48	-44.86
C=CCCC(NC(=O)[C@]12CC[C@H]1C[N@H+](CC1=CC=CC=C1)C2)C(=O)[O-]	REAL300004840938	0	51	0.0	-66.63	399.17	10.72	-55.91
C=CCCC(NC(=O)[C@]12CC[C@H]1C[N@@H+](CC1=CC=CC=C1)C2)C(=O)[O-]	REAL300004840938	1	51	0.0	-75.50	399.46	10.76	-64.74
C=CCCC(NC(=O)C1CCCC[N@@H+]1CC1=CC=CC(F)=C1)C(=O)[O-]	REAL300004840966	1	50	0.0	-56.96	394.91	10.47	-46.49
C=CCCC(NC(=O)C1CCCC[N@H+]1CC1=CC=CC(F)=C1)C(=O)[O-]	REAL300004840966	1	50	0.0	-65.14	395.77	10.42	-54.72
C=CCCC(NC(=O)C1C[N@@H+](C)CC1C(F)(F)F)C(=O)[O-]	REAL300004841029	0	40	0.0	-77.74	334.25	6.98	-70.76
C=CCCC(NC(=O)C1C[N@H+](C)CC1C(F)(F)F)C(=O)[O-]	REAL300004841029	1	40	0.0	-67.80	335.03	6.95	-60.85
C=CCCC(NC(=O)C1=CC=CC(CC[NH+](C)C)=C1)C(=O)[O-]	REAL300004841386	0	46	0.0	-78.04	371.38	9.53	-68.51
C=CCCC(NC(=O)C1=CC=C(OCC[NH+](C)C)C=C1)C(=O)[O-]	REAL300004841390	0	47	0.0	-80.29	377.84	8.55	-71.74
C=CCCC(NC(=O)CC1CC[NH+](CC2=CC=CC=C2)CC1)C(=O)[O-]	REAL300004841455	0	53	0.0	-68.85	410.44	11.15	-57.70
C=CCCC(NC(=O)C1=CC=C(C[N@@H+]2CCOC(C)C2)C=C1)C(=O)[O-]	REAL300004841457	1	51	0.0	-83.18	396.01	8.93	-74.25
C=CCCC(NC(=O)C1=CC=C(C[N@H+]2CCOC(C)C2)C=C1)C(=O)[O-]	REAL300004841457	1	51	0.0	-82.39	396.30	8.88	-73.51
O=C([O-])C(CC1=NC=CS1)NC(=O)C1CC[NH+](CC2=CC=CC=C2)CC1	REAL300004842763	0	49	0.0	-77.26	402.26	9.19	-68.07
O=C([O-])C(CC1=NC=CS1)NC(=O)C1CCC[N@@H+]1CC1=CC=CC=C1	REAL300004843462	0	46	0.0	-54.58	378.16	8.07	-46.51
O=C([O-])C(CC1=NC=CS1)NC(=O)C1CCC[N@H+]1CC1=CC=CC=C1	REAL300004843462	1	46	0.0	-47.44	376.84	8.01	-39.43
O=C([O-])C(CC1=NC=CS1)NC(=O)C1CC[NH+](C2CC2)CC1	REAL300004844391	0	43	0.0	-71.08	350.82	6.77	-64.31
O=C([O-])C(CC1=NC=CS1)NC(=O)C1CCC[N@@H+]1C1CC1	REAL300004844421	0	40	0.0	-51.94	338.88	6.47	-45.47
O=C([O-])C(CC1=NC=CS1)NC(=O)C1CCC[N@H+]1C1CC1	REAL300004844421	1	40	0.0	-52.76	326.01	5.58	-47.18
CC1=[NH+]C=C2CCC(C(=O)NC(CC3=NC=CS3)C(=O)[O-])CN21	REAL300004844427	1	41	0.0	-64.46	348.99	6.64	-57.82
O=C([O-])C(CC1=NC=CS1)NC(=O)C(C[NH+]1CCCC1)C1=CC=CC=C1	REAL300004844428	0	49	0.0	-62.36	404.32	8.99	-53.37
CC1=NC(C[NH+]2CCC(C(=O)NC(CC3=NC=CS3)C(=O)[O-])CC2)=CS1	REAL300004844506	1	48	0.0	-77.91	409.88	6.88	-71.03
CC(C(=O)NC(CC1=NC=CS1)C(=O)[O-])N1CC[NH+](C)CC1	REAL300004844507	1	44	0.0	-67.88	352.57	3.71	-64.17
C[NH+](C)CCOC1=CC=C(CCC(=O)NC(CC2=NC=CS2)C(=O)[O-])C=C1	REAL300004844593	0	52	0.0	-80.97	435.17	8.72	-72.25
CC1(C(=O)NC(CC2=NC=CS2)C(=O)[O-])CC[NH+](CC2=CC=CC=C2)CC1	REAL300004844606	0	52	0.0	-73.20	415.12	9.54	-63.66
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CC[NH+](CC)CCOC1=CC=C(C(=O)NC(CC2=NC=CS2)C(=O)[O-])C=C1	REAL300004845410	0	52	0.0	-84.72	424.52	8.55	-76.17
CC(C)[NH+]1CCC(C(=O)NC(CC2=NC=CS2)C(=O)[O-])CC1	REAL300004845418	0	45	0.0	-74.63	360.27	6.74	-67.89
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CC1CCC(C)[NH+]1CC(=O)NC(CC1=NC=CS1)C(=O)[O-]	REAL300004845558	0	42	0.0	-58.30	338.41	5.79	-52.51
C[NH+](C)CC1=CC=CC(C(=O)NC(CC2=NC=CS2)C(=O)[O-])=C1	REAL300004845559	0	42	0.0	-72.16	358.95	7.41	-64.75
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CCC[N@@H+]1CCCCC1C(=O)NC(CC1=NC=CS1)C(=O)[O-]	REAL300004845633	0	45	0.0	-61.16	351.00	6.73	-54.43
CCC[N@H+]1CCCCC1C(=O)NC(CC1=NC=CS1)C(=O)[O-]	REAL300004845633	1	45	0.0	-60.39	362.42	6.94	-53.45
C[NH+](C)CC1=CC=CC=C1C(=O)NC(CC1=NC=CS1)C(=O)[O-]	REAL300004845634	0	42	0.0	-53.70	352.24	7.67	-46.03
CC[NH+]1CCN(CCC(=O)NC(CC2=NC=CS2)C(=O)[O-])CC1	REAL300004845636	0	47	0.0	-75.92	379.48	4.52	-71.40
CCN1CC[NH+](CCC(=O)NC(CC2=NC=CS2)C(=O)[O-])CC1	REAL300004845636	1	47	0.0	-68.15	379.98	4.54	-63.61
CC(C)C(C(=O)NC(CC1=NC=CS1)C(=O)[O-])[NH+]1CCCCC1	REAL300004845638	0	48	0.0	-57.16	359.66	7.78	-49.38
C[NH+](C)C(C(=O)NC(CC1=NC=CS1)C(=O)[O-])C1=CC=CC=C1	REAL300004845639	1	42	0.0	-60.70	355.83	7.45	-53.25
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CC(C)C1=[NH+]C=CN1CCC(=O)NC(CC1=NC=CS1)C(=O)[O-]	REAL300004845649	1	43	0.0	-62.50	366.58	7.11	-55.39
C[NH+](C)CC1=C(C(=O)NC(CC2=NC=CS2)C(=O)[O-])OC2=CC=CC=C21	REAL300004845650	0	45	0.0	-53.56	386.11	7.79	-45.77
O=C([O-])C(CC1=NC=CS1)NC(=O)C1CCC[N@@H+]1C1CCCC1	REAL300004845656	0	46	0.0	-61.12	364.28	7.45	-53.67
O=C([O-])C(CC1=NC=CS1)NC(=O)C1CCC[N@H+]1C1CCCC1	REAL300004845656	1	46	0.0	-64.94	351.38	6.84	-58.10
CC(C(=O)NC(CC1=NC=CS1)C(=O)[O-])[NH+]1CCCCCC1	REAL300004845687	0	45	0.0	-56.88	352.23	6.74	-50.14
C[N@@H+]1CCC2=C(C1)C1=CC(C(=O)NC(CC3=NC=CS3)C(=O)[O-])=CC=C1N2	REAL300004845725	1	47	0.0	-80.00	393.74	7.87	-72.13
C[N@H+]1CCC2=C(C1)C1=CC(C(=O)NC(CC3=NC=CS3)C(=O)[O-])=CC=C1N2	REAL300004845725	1	47	0.0	-80.33	393.76	7.88	-72.45
CC[NH+](CC)CC1=CC=C(C(=O)NC(CC2=NC=CS2)C(=O)[O-])O1	REAL300004845780	0	45	0.0	-70.55	380.99	7.13	-63.42
O=C([O-])C(CC1=NC=CS1)NC(=O)CCCC[NH+]1CCCC1	REAL300004845781	0	45	0.0	-73.48	372.46	7.27	-66.21
CC1=CC=C(N2CCC(C(=O)NC(CC3=NC=CS3)C(=O)[O-])CC2)[NH+]=C1	REAL300004845783	1	48	0.0	-73.25	395.15	7.04	-66.21
C[N@H+](CC(=O)NC(CC1=NC=CS1)C(=O)[O-])CC1=CC=CC=C1	REAL300004845784	1	42	0.0	-65.02	358.03	7.49	-57.53
C[N@@H+](CC(=O)NC(CC1=NC=CS1)C(=O)[O-])CC1=CC=CC=C1	REAL300004845784	1	42	0.0	-64.75	358.04	7.49	-57.26
O=C([O-])C(CC1=NC=CS1)NC(=O)C1=CN(C2=CC=[NH+]C=C2)N=C1	REAL300004845806	1	37	0.0	-79.91	340.67	5.35	-74.56
C[NH+](C)CC1=CC(C(=O)NC(CC2=NC=CS2)C(=O)[O-])=NO1	REAL300004845837	1	38	0.0	-77.12	339.73	4.87	-72.25
CC1C[N@H+](CC2=CC=CC=C2)CC1C(=O)NC(CC1=NC=CS1)C(=O)[O-]	REAL300004845841	0	49	0.0	-70.47	403.76	8.78	-61.69
CC1C[N@@H+](CC2=CC=CC=C2)CC1C(=O)NC(CC1=NC=CS1)C(=O)[O-]	REAL300004845841	1	49	0.0	-66.33	402.73	8.86	-57.47
CC(C)[N@@H+]1CCCC1C(=O)NC(CC1=NC=CS1)C(=O)[O-]	REAL300004845858	0	42	0.0	-53.95	340.47	6.03	-47.92
CC(C)[N@H+]1CCCC1C(=O)NC(CC1=NC=CS1)C(=O)[O-]	REAL300004845858	1	42	0.0	-56.56	330.66	6.07	-50.49
C[NH+](C)CCOC1=CC=C(C=CC(=O)NC(CC2=NC=CS2)C(=O)[O-])C=C1	REAL300004845865	0	50	0.0	-85.10	423.59	8.43	-76.67
C[NH+]1CCC(OCC(=O)NC(CC2=NC=CS2)C(=O)[O-])CC1	REAL300004845885	0	43	0.0	-80.38	361.05	6.06	-74.32
O=C([O-])C(CC1=NC=CS1)NC(=O)C1=CC=C(C[NH+]2CCCCC2)O1	REAL300004845890	0	46	0.0	-73.52	387.78	7.58	-65.94
CC(C)(C)[N@@H+]1C[C@H](C(=O)NC(CC2=NC=CS2)C(=O)[O-])[C@@H](C(F)(F)F)C1	REAL300004845935	0	48	0.0	-65.20	395.09	7.18	-58.02
CC(C)(C)[N@H+]1C[C@H](C(=O)NC(CC2=NC=CS2)C(=O)[O-])[C@@H](C(F)(F)F)C1	REAL300004845935	1	48	0.0	-55.72	394.36	7.23	-48.49
CCC[N@@H+]1CCCC(C(=O)NC(CC2=NC=CS2)C(=O)[O-])C1	REAL300004846085	0	45	0.0	-68.18	364.89	6.98	-61.20
CCC[N@H+]1CCCC(C(=O)NC(CC2=NC=CS2)C(=O)[O-])C1	REAL300004846085	1	45	0.0	-55.54	359.11	7.12	-48.42
CC(C)C[N@@H+]1CCCC1C(=O)NC(CC1=NC=CS1)C(=O)[O-]	REAL300004846118	0	45	0.0	-64.12	354.65	6.21	-57.91
CC(C)C[N@H+]1CCCC1C(=O)NC(CC1=NC=CS1)C(=O)[O-]	REAL300004846118	1	45	0.0	-57.22	355.00	6.20	-51.02
O=C([O-])C(CC1=NC=CS1)NC(=O)C[NH+]1CCC(CO)CC1	REAL300004846119	1	43	0.0	-62.22	355.17	3.08	-59.14
O=C([O-])C(CC1=NC=CS1)NC(=O)[C@]12CC[C@H]1C[N@H+](CC1=CC=CC=C1)C2	REAL300004846221	0	50	0.0	-67.79	410.27	9.42	-58.37
O=C([O-])C(CC1=NC=CS1)NC(=O)[C@]12CC[C@H]1C[N@@H+](CC1=CC=CC=C1)C2	REAL300004846221	1	50	0.0	-73.25	411.89	9.38	-63.87
CC(C)[N@@H+]1CCCC(C(=O)NC(CC2=NC=CS2)C(=O)[O-])C1	REAL300004846356	0	45	0.0	-66.62	360.05	6.75	-59.87
CC(C)[N@H+]1CCCC(C(=O)NC(CC2=NC=CS2)C(=O)[O-])C1	REAL300004846356	1	45	0.0	-54.75	354.03	6.96	-47.79
C[N@@H+]1CC(C(=O)NC(CC2=NC=CS2)C(=O)[O-])C(C(F)(F)F)C1	REAL300004846357	0	39	0.0	-75.62	344.17	5.77	-69.85
C[N@H+]1CC(C(=O)NC(CC2=NC=CS2)C(=O)[O-])C(C(F)(F)F)C1	REAL300004846357	1	39	0.0	-68.65	345.33	5.63	-63.02
CC1=C(C)[NH+]=C(CCC(=O)NC(CC2=NC=CS2)C(=O)[O-])N1	REAL300004846381	1	40	0.0	-63.05	351.37	5.24	-57.81
C[NH+](C)CCC1=CC=CC(C(=O)NC(CC2=NC=CS2)C(=O)[O-])=C1	REAL300004846881	0	45	0.0	-76.13	382.27	8.21	-67.92
C[NH+](C)CCOC1=CC=C(C(=O)NC(CC2=NC=CS2)C(=O)[O-])C=C1	REAL300004846889	0	46	0.0	-85.91	389.08	7.25	-78.66
O=C([O-])C(CC1=NC=CS1)NC(=O)CC1CC[NH+](CC2=CC=CC=C2)CC1	REAL300004846990	0	52	0.0	-71.11	420.84	9.90	-61.21
CC1CN(CC2=CC=C(C(=O)NC(CC3=NC=CS3)C(=O)[O-])C=C2)CCO1	REAL300004846992	0	50	0.0	-87.63	406.68	7.62	-80.01
CC1C[N@H+](CC2=CC=C(C(=O)NC(CC3=NC=CS3)C(=O)[O-])C=C2)CCO1	REAL300004846992	1	50	0.0	-80.37	406.36	7.59	-72.78
CC1C[N@@H+](CC2=CC=C(C(=O)NC(CC3=NC=CS3)C(=O)[O-])C=C2)CCO1	REAL300004846992	1	50	0.0	-80.37	406.36	7.59	-72.78
C[NH+](C)[C@H]1CC[C@@H](C(=O)NC(CC2=NC=CS2)C(=O)[O-])CC1	REAL300004847038	0	45	0.0	-54.52	353.92	6.58	-47.94
CC(C)C[N@@H+]1CCCC(C(=O)NC(CC2=NC=CS2)C(=O)[O-])C1	REAL300004847106	0	48	0.0	-56.22	376.55	7.79	-48.43
CC(C)C[N@H+]1CCCC(C(=O)NC(CC2=NC=CS2)C(=O)[O-])C1	REAL300004847106	1	48	0.0	-56.22	376.55	7.79	-48.43
CC[N@@H+]1CCCC(C(=O)NC(CC2=NC=CS2)C(=O)[O-])C1	REAL300004847107	0	42	0.0	-62.47	343.86	6.16	-56.31
CC[N@H+]1CCCC(C(=O)NC(CC2=NC=CS2)C(=O)[O-])C1	REAL300004847107	1	42	0.0	-62.47	343.86	6.16	-56.31
CN(C)CC1=CC=C(C(=O)NC(CC2=NC=CS2)C(=O)[O-])O1	REAL300004847113	0	39	0.0	-73.63	344.28	5.66	-67.97
C[NH+](C)CC1=CC=C(C(=O)NC(CC2=NC=CS2)C(=O)[O-])O1	REAL300004847113	1	39	0.0	-73.63	344.28	5.66	-67.97
C[N@@H+]1CCCC(C(C)(C)C(=O)NC(CC2=NC=CS2)C(=O)[O-])C1	REAL300004847118	0	48	0.0	-73.43	363.75	6.64	-66.79
C[N@H+]1CCCC(C(C)(C)C(=O)NC(CC2=NC=CS2)C(=O)[O-])C1	REAL300004847118	1	48	0.0	-73.43	363.75	6.64	-66.79
O=C([O-])C(CC1=NC=CS1)NC(=O)C12CC(C1)CN2C1CC1	REAL300004847121	0	41	0.0	-60.95	329.17	6.33	-54.62
O=C([O-])C(CC1=NC=CS1)NC(=O)C12CC(C1)C[N@@H+]2C1CC1	REAL300004847121	1	41	0.0	-69.01	333.51	6.70	-62.31
O=C([O-])C(CC1=NC=CS1)NC(=O)C12CC(C1)C[N@H+]2C1CC1	REAL300004847121	1	41	0.0	-69.01	333.51	6.70	-62.31
O=C([O-])C(CC1=CC=CC=C1Br)NC(=O)C1CC[NH+](C2CC2)CC1	REAL300004847917	0	47	0.0	-75.06	386.12	10.32	-64.74
O=C([O-])C(CC1=CC=CC=C1Br)NC(=O)C1CCC[N@@H+]1C1CC1	REAL300004847931	0	44	0.0	-65.94	363.37	9.25	-56.69
C[N@@H+]1CCCCC1C(=O)NC(CC1=CC=CC=C1Br)C(=O)[O-]	REAL300004847970	0	43	0.0	-63.46	355.48	8.91	-54.55
CC(C(=O)NC(CC1=CC=CC=C1Br)C(=O)[O-])N1CCN(C)CC1	REAL300004847971	0	48	0.0	-65.16	379.88	6.82	-58.34
CC(C(=O)NC(CC1=CC=CC=C1Br)C(=O)[O-])N1CC[NH+](C)CC1	REAL300004847971	1	48	0.0	-65.16	379.88	6.82	-58.34
C[N@@H+]1CCCC[C@H]1C(=O)NC(CC1=CC=CC=C1Br)C(=O)[O-]	REAL300004847992	0	43	0.0	-63.01	342.42	8.61	-54.40
C[NH+]1CCC(C(=O)NC(CC2=CC=CC=C2Br)C(=O)[O-])CC1	REAL300004848013	0	43	0.0	-75.87	357.70	8.87	-67.00
O=C([O-])C(CC1=CC=CC=C1Br)NC(=O)C1=CN2C=[NH+]C=C2C=C1	REAL300004848031	0	38	0.0	-72.90	342.45	10.77	-62.13
C[N@@H+]1CCCC1C(=O)NC(CC1=CC=CC=C1Br)C(=O)[O-]	REAL300004848056	0	40	0.0	-60.67	339.44	8.39	-52.28
C[N@H+]1CCCC1C(=O)NC(CC1=CC=CC=C1Br)C(=O)[O-]	REAL300004848056	1	40	0.0	-61.67	340.05	8.30	-53.37
C[NH+]1CCC(C(=O)NC(CC2=CC=CC=C2Br)C(=O)[O-])CC1	REAL300004848087	0	43	0.0	-75.87	357.70	8.87	-67.00
CC1=[NH+]C=CN1CCCC(=O)NC(CC1=CC=CC=C1Br)C(=O)[O-]	REAL300004848109	1	44	0.0	-65.33	382.61	9.96	-55.37
C[C@@H](C(=O)NC(CC1=CC=CC=C1Br)C(=O)[O-])[NH+](C)C	REAL300004848114	0	39	0.0	-63.85	330.98	7.68	-56.17
C[N@@H+]1CCC[C@@H]1C(=O)NC(CC1=CC=CC=C1Br)C(=O)[O-]	REAL300004848115	0	40	0.0	-54.29	331.66	7.57	-46.72
C[N@H+]1CCC[C@@H]1C(=O)NC(CC1=CC=CC=C1Br)C(=O)[O-]	REAL300004848115	1	40	0.0	-60.86	338.14	8.29	-52.57
C[C@H](C(=O)NC(CC1=CC=CC=C1Br)C(=O)[O-])[NH+](C)C	REAL300004848119	0	39	0.0	-64.69	331.22	7.81	-56.88
C[NH+](C)C1(C(=O)NC(CC2=CC=CC=C2Br)C(=O)[O-])CC1	REAL300004848127	0	40	0.0	-65.05	334.90	8.17	-56.88
CCC(C(=O)NC(CC1=CC=CC=C1Br)C(=O)[O-])[NH+](CC)CC	REAL300004848175	0	48	0.0	-52.23	372.07	9.84	-42.39
C[N@@H+]1CCOC(C(=O)NC(CC2=CC=CC=C2Br)C(=O)[O-])C1	REAL300004848186	1	41	0.0	-75.24	343.27	7.50	-67.74
C[N@H+]1CCOC(C(=O)NC(CC2=CC=CC=C2Br)C(=O)[O-])C1	REAL300004848186	1	41	0.0	-66.95	341.86	7.33	-59.62
CC(C)C1=[NH+]C=CN1CC(=O)NC(CC1=CC=CC=C1Br)C(=O)[O-]	REAL300004848192	1	44	0.0	-53.98	374.41	9.75	-44.23
C[NH+](C)CC1(C(=O)NC(CC2=CC=CC=C2Br)C(=O)[O-])CC1	REAL300004848199	0	43	0.0	-76.30	365.24	9.04	-67.26
C[NH+](C)CCCCC(=O)NC(CC1=CC=CC=C1Br)C(=O)[O-]	REAL300004848203	0	45	0.0	-71.37	377.01	9.20	-62.17
CC(C)C(C(=O)NC(CC1=CC=CC=C1Br)C(=O)[O-])[NH+](C)C	REAL300004848213	0	45	0.0	-59.02	356.04	9.13	-49.89
CNC1=[NH+]C(C)=CC=C1C(=O)NC(CC1=CC=CC=C1Br)C(=O)[O-]	REAL300004848225	1	42	0.0	-52.96	356.49	9.02	-43.94
CCC[N@H+](C)CC(=O)NC(CC1=CC=CC=C1Br)C(=O)[O-]	REAL300004848229	0	42	0.0	-62.25	352.34	8.63	-53.62
CCC[N@@H+](C)CC(=O)NC(CC1=CC=CC=C1Br)C(=O)[O-]	REAL300004848229	1	42	0.0	-61.81	352.75	8.75	-53.06
C[N@H+](CC(=O)NC(CC1=CC=CC=C1Br)C(=O)[O-])C1CCC1	REAL300004848242	0	43	0.0	-55.23	357.82	9.04	-46.19
C[N@@H+](CC(=O)NC(CC1=CC=CC=C1Br)C(=O)[O-])C1CCC1	REAL300004848242	1	43	0.0	-60.45	359.35	9.21	-51.24
C[N@H+](CC(=O)NC(CC1=CC=CC=C1Br)C(=O)[O-])CC(C)(C)C	REAL300004848252	0	48	0.0	-61.61	380.38	9.67	-51.94
C[N@@H+](CC(=O)NC(CC1=CC=CC=C1Br)C(=O)[O-])CC(C)(C)C	REAL300004848252	1	48	0.0	-61.84	383.56	9.78	-52.06
CC[C@@H](C(=O)NC(CC1=CC=CC=C1Br)C(=O)[O-])[NH+](C)C	REAL300004848254	0	42	0.0	-61.83	343.76	8.22	-53.61
C[N@@H+]1CCCC(O)(CC(=O)NC(CC2=CC=CC=C2Br)C(=O)[O-])C1	REAL300004848256	0	47	0.0	-71.27	381.01	7.72	-63.55
C[N@H+]1CCCC(O)(CC(=O)NC(CC2=CC=CC=C2Br)C(=O)[O-])C1	REAL300004848256	1	47	0.0	-71.30	371.05	7.62	-63.68
CCCCCC[N@H+](C)CC(=O)NC(CC1=CC=CC=C1Br)C(=O)[O-]	REAL300004848275	0	51	0.0	-63.29	416.84	10.97	-52.32
CCCCCC[N@@H+](C)CC(=O)NC(CC1=CC=CC=C1Br)C(=O)[O-]	REAL300004848275	1	51	0.0	-62.79	417.24	11.09	-51.70
O=C([O-])C(CC1=CC=CC=C1Br)NC(=O)C12CCC[NH+]1CCC2	REAL300004848280	0	44	0.0	-65.48	357.01	9.26	-56.22
O=C([O-])C(CC1=CC=CC=C1Br)NC(=O)C1=CC2=C[NH+]=CN2C=C1	REAL300004848286	1	38	0.0	-72.50	339.35	10.54	-61.96
O=C([O-])C(CC1=CC=CC=C1Br)NC(=O)C1CCCC2CCC[N@@H+]21	REAL300004848302	0	47	0.0	-57.31	378.10	10.21	-47.10
O=C([O-])C(CC1=CC=CC=C1Br)NC(=O)C1CCCC2CCC[N@H+]21	REAL300004848302	1	47	0.0	-61.05	369.21	9.89	-51.16
CCCC(C(=O)NC(CC1=CC=CC=C1Br)C(=O)[O-])[NH+](C)C	REAL300004848315	0	45	0.0	-56.04	359.90	8.84	-47.20
C[C@@H]1[C@H](C(=O)NC(CC2=CC=CC=C2Br)C(=O)[O-])CC[N@@H+]1C	REAL300004848322	0	43	0.0	-74.80	350.65	8.38	-66.42
C[C@@H]1[C@H](C(=O)NC(CC2=CC=CC=C2Br)C(=O)[O-])CC[N@H+]1C	REAL300004848322	1	43	0.0	-76.10	355.89	8.47	-67.63
CC[C@@H]1[C@@H](C(=O)NC(CC2=CC=CC=C2Br)C(=O)[O-])CC[N@@H+]1C	REAL300004848325	0	46	0.0	-75.26	369.90	8.95	-66.31
CC[C@@H]1[C@@H](C(=O)NC(CC2=CC=CC=C2Br)C(=O)[O-])CC[N@H+]1C	REAL300004848325	1	46	0.0	-65.14	374.03	9.63	-55.51
C#CC[N@H+]1CCC[C@H]1C(=O)NC(CC1=CC=CC=C1Br)C(=O)[O-]	REAL300004848327	1	42	0.0	-61.43	358.93	9.04	-52.39
C#CC[N@@H+]1CCC[C@H]1C(=O)NC(CC1=CC=CC=C1Br)C(=O)[O-]	REAL300004848327	1	42	0.0	-55.82	364.03	9.35	-46.47
CC1C[N@H+](C)CC(C(=O)NC(CC2=CC=CC=C2Br)C(=O)[O-])O1	REAL300004848330	1	44	0.0	-76.09	365.36	8.47	-67.62
CC1C[N@@H+](C)CC(C(=O)NC(CC2=CC=CC=C2Br)C(=O)[O-])O1	REAL300004848330	1	44	0.0	-66.60	359.56	8.14	-58.46
O=C([O-])C(CC1=CC=CC=C1Br)NC(=O)C[NH+]1CCCC1	REAL300004848334	0	40	0.0	-60.57	337.77	8.40	-52.17
CC1=[NH+]C=CN1CC(=O)NC(CC1=CC=CC=C1Br)C(=O)[O-]	REAL300004848336	1	38	0.0	-59.78	342.29	8.89	-50.89
CC(C[NH+]1CCOCC1)C(=O)NC(CC1=CC=CC=C1Br)C(=O)[O-]	REAL300004848337	0	47	0.0	-64.64	382.95	7.78	-56.86
CC1CC[NH+](CC(=O)NC(CC2=CC=CC=C2Br)C(=O)[O-])CC1	REAL300004848354	0	46	0.0	-61.55	375.23	9.74	-51.81
CC[N@@H+]1CCOC(C(=O)NC(CC2=CC=CC=C2Br)C(=O)[O-])C1	REAL300004848358	1	44	0.0	-82.72	369.06	8.38	-74.34
CC[N@H+]1CCOC(C(=O)NC(CC2=CC=CC=C2Br)C(=O)[O-])C1	REAL300004848358	1	44	0.0	-67.28	366.76	8.16	-59.12
C[N@@H+]1CCCC1CCC(=O)NC(CC1=CC=CC=C1Br)C(=O)[O-]	REAL300004848371	0	46	0.0	-66.90	375.10	9.48	-57.42
C[N@H+]1CCCC1CCC(=O)NC(CC1=CC=CC=C1Br)C(=O)[O-]	REAL300004848371	1	46	0.0	-66.51	373.34	9.06	-57.45
O=C([O-])C(CC1=CC=CC=C1Br)NC(=O)C12CCC[NH+](CCC1)C2	REAL300004848377	0	47	0.0	-71.66	364.49	9.56	-62.10
C[N@@H+]1CC(O)CC1(C)C(=O)NC(CC1=CC=CC=C1Br)C(=O)[O-]	REAL300004848378	1	44	0.0	-63.98	360.18	5.31	-58.67
C[N@H+]1CC(O)CC1(C)C(=O)NC(CC1=CC=CC=C1Br)C(=O)[O-]	REAL300004848378	1	44	0.0	-52.48	352.91	5.44	-47.04
O=C([O-])C(CC1=CC=CC=C1Br)NC(=O)C1CCC2CCCC[N@@H+]21	REAL300004848379	0	47	0.0	-57.70	380.67	10.27	-47.43
O=C([O-])C(CC1=CC=CC=C1Br)NC(=O)C1CCC2CCCC[N@H+]21	REAL300004848379	1	47	0.0	-63.28	374.07	9.80	-53.48
CC[NH+](CC)CC(=O)NC(CC1=CC=CC=C1Br)C(=O)[O-]	REAL300004848386	0	42	0.0	-56.13	347.34	8.42	-47.71
CC(C)[NH+]1CCC(C(=O)NC(CC2=CC=CC=C2Br)C(=O)[O-])CC1	REAL300004848387	0	49	0.0	-71.90	388.34	9.83	-62.07
O=C([O-])C(CC1=CC=CC=C1Br)NC(=O)C12CC[NH+](CC1)C2	REAL300004848424	0	41	0.0	-74.18	345.24	7.89	-66.29
CCC(C(=O)NC(CC1=CC=CC=C1Br)C(=O)[O-])[NH+](C)C	REAL300004848427	0	42	0.0	-58.05	341.93	8.01	-50.04
O=C([O-])C(CC1=CC=CC=C1Br)NC(=O)C12CC[N@H+](C1)CCC2	REAL300004848430	0	44	0.0	-64.30	349.29	8.20	-56.10
O=C([O-])C(CC1=CC=CC=C1Br)NC(=O)C12CC[N@@H+](C1)CCC2	REAL300004848430	1	44	0.0	-77.46	354.17	8.70	-68.76
CC1CCC(C)[NH+]1CC(=O)NC(CC1=CC=CC=C1Br)C(=O)[O-]	REAL300004848451	0	46	0.0	-59.25	370.15	9.10	-50.15
C[NH+](C)C1(C(=O)NC(CC2=CC=CC=C2Br)C(=O)[O-])CCC1	REAL300004848470	0	43	0.0	-67.04	336.85	9.18	-57.86
C#CC[NH+]1CCC(C(=O)NC(CC2=CC=CC=C2Br)C(=O)[O-])CC1	REAL300004848482	0	45	0.0	-72.60	378.57	10.31	-62.29
CCC[N@@H+]1CCCCC1C(=O)NC(CC1=CC=CC=C1Br)C(=O)[O-]	REAL300004848483	0	49	0.0	-63.90	385.40	10.13	-53.77
CCC[N@H+]1CCCCC1C(=O)NC(CC1=CC=CC=C1Br)C(=O)[O-]	REAL300004848483	1	49	0.0	-63.41	384.94	10.04	-53.37
CC(C)[N@H+](C)CC(=O)NC(CC1=CC=CC=C1Br)C(=O)[O-]	REAL300004848484	0	42	0.0	-59.63	347.54	8.42	-51.21
CC(C)[N@@H+](C)CC(=O)NC(CC1=CC=CC=C1Br)C(=O)[O-]	REAL300004848484	1	42	0.0	-59.30	346.70	8.46	-50.84
CC[N@H+](CC(=O)NC(CC1=CC=CC=C1Br)C(=O)[O-])C1CC1	REAL300004848493	0	43	0.0	-58.60	361.70	9.24	-49.36
CC[N@@H+](CC(=O)NC(CC1=CC=CC=C1Br)C(=O)[O-])C1CC1	REAL300004848493	1	43	0.0	-59.16	358.63	9.23	-49.93
CC(C(=O)NC(CC1=CC=CC=C1Br)C(=O)[O-])[NH+]1CCCCCC1	REAL300004848503	0	49	0.0	-52.98	375.24	9.79	-43.19
C[N@@H+]1CCC[C@H]1C(=O)NC(CC1=CC=CC=C1Br)C(=O)[O-]	REAL300004848505	0	40	0.0	-60.25	339.38	8.41	-51.84
C[N@H+]1CCC[C@H]1C(=O)NC(CC1=CC=CC=C1Br)C(=O)[O-]	REAL300004848505	1	40	0.0	-54.18	331.84	7.60	-46.58
CC(C)(C)[NH2+]CC(=O)NC(CC1=CC=CC=C1Br)C(=O)[O-]	REAL300004848541	0	42	0.0	-55.43	350.59	6.79	-48.64
O=C([O-])C(CC1=CC=CC=C1Br)NC(=O)CCCC[NH+]1CCCC1	REAL300004848542	0	49	0.0	-75.03	405.12	10.62	-64.41
CC(C)[C@@H](C(=O)NC(CC1=CC=CC=C1Br)C(=O)[O-])[NH+](C)C	REAL300004848549	0	45	0.0	-65.63	360.42	9.40	-56.23
C[NH+](C)CC1=CC(C(=O)NC(CC2=CC=CC=C2Br)C(=O)[O-])=NO1	REAL300004848568	1	42	0.0	-81.27	371.21	8.19	-73.08
CC(C)[N@@H+]1CCCC1C(=O)NC(CC1=CC=CC=C1Br)C(=O)[O-]	REAL300004848575	0	46	0.0	-61.23	372.26	9.44	-51.79
CC(C)[N@H+]1CCCC1C(=O)NC(CC1=CC=CC=C1Br)C(=O)[O-]	REAL300004848575	1	46	0.0	-56.87	365.52	9.57	-47.30
C[NH+]1CCC(OCC(=O)NC(CC2=CC=CC=C2Br)C(=O)[O-])CC1	REAL300004848587	0	47	0.0	-76.23	391.60	9.15	-67.08
CCC[N@@H+]1CCCC(C(=O)NC(CC2=CC=CC=C2Br)C(=O)[O-])C1	REAL300004848655	0	49	0.0	-67.65	396.61	10.29	-57.36
CCC[N@H+]1CCCC(C(=O)NC(CC2=CC=CC=C2Br)C(=O)[O-])C1	REAL300004848655	1	49	0.0	-59.57	393.66	9.96	-49.61
CC(C)C[N@@H+]1CCCC1C(=O)NC(CC1=CC=CC=C1Br)C(=O)[O-]	REAL300004848668	0	49	0.0	-60.61	386.40	9.53	-51.08
CC(C)C[N@H+]1CCCC1C(=O)NC(CC1=CC=CC=C1Br)C(=O)[O-]	REAL300004848668	1	49	0.0	-56.51	386.55	9.58	-46.93
O=C([O-])C(CC1=CC=CC=C1Br)NC(=O)C[NH+]1CCC(CO)CC1	REAL300004848669	1	47	0.0	-63.00	386.91	6.41	-56.59
CC(C)[N@@H+]1CCCC(C(=O)NC(CC2=CC=CC=C2Br)C(=O)[O-])C1	REAL300004848753	0	49	0.0	-67.30	391.99	10.01	-57.29
CC(C)[N@H+]1CCCC(C(=O)NC(CC2=CC=CC=C2Br)C(=O)[O-])C1	REAL300004848753	1	49	0.0	-58.51	386.52	10.28	-48.23
CC1=C(C)[NH+]=C(CCC(=O)NC(CC2=CC=CC=C2Br)C(=O)[O-])N1	REAL300004848766	1	44	0.0	-59.16	381.88	8.34	-50.82
C[NH+](C)[C@H]1C[C@H](C(=O)NC(CC2=CC=CC=C2Br)C(=O)[O-])C1	REAL300004849014	0	43	0.0	-62.67	358.35	8.74	-53.93
C[NH+](C)[C@H]1CC[C@@H](C(=O)NC(CC2=CC=CC=C2Br)C(=O)[O-])CC1	REAL300004849018	0	49	0.0	-73.76	385.35	9.91	-63.85
CC[N@@H+]1CCCC(C(=O)NC(CC2=CC=CC=C2Br)C(=O)[O-])C1	REAL300004849044	0	46	0.0	-63.89	373.85	9.34	-54.55
CC[N@H+]1CCCC(C(=O)NC(CC2=CC=CC=C2Br)C(=O)[O-])C1	REAL300004849044	1	46	0.0	-69.33	375.33	9.48	-59.85
C[N@@H+]1CCCC(C(=O)NC(CC2=CC=CC=C2Br)C(=O)[O-])C1	REAL300004849048	0	43	0.0	-72.28	358.37	8.91	-63.37
C[N@H+]1CCCC(C(=O)NC(CC2=CC=CC=C2Br)C(=O)[O-])C1	REAL300004849048	1	43	0.0	-71.97	357.69	8.82	-63.15
C[NH+](C)CC1=CC=C(C(=O)NC(CC2=CC=CC=C2Br)C(=O)[O-])O1	REAL300004849050	1	43	0.0	-77.01	375.11	8.76	-68.25
O=C([O-])C(CC1=CC=CC=C1Br)NC(=O)C12CC(C1)C[N@@H+]2C1CC1	REAL300004849053	0	45	0.0	-65.76	369.71	9.90	-55.86
O=C([O-])C(CC1=CC=CC=C1Br)NC(=O)C12CC(C1)C[N@H+]2C1CC1	REAL300004849053	1	45	0.0	-64.62	370.37	9.82	-54.80
COC1=CC=C(C(C)(C)C)C=C1CNC(=O)C[N@@H+]1CCCC(C(=O)[O-])C1	REAL300004849135	0	56	0.0	-46.09	415.22	9.05	-37.04
COC1=CC=C(C(C)(C)C)C=C1CNC(=O)C[N@H+]1CCCC(C(=O)[O-])C1	REAL300004849135	1	56	0.0	-47.17	421.41	9.07	-38.10
C[C@@H](NC(=O)C[N@@H+]1CCCC(C(=O)[O-])C1)C1=CC=C(F)C=C1	REAL300004849313	0	43	0.0	-48.05	333.68	7.89	-40.16
C[C@@H](NC(=O)C[N@H+]1CCCC(C(=O)[O-])C1)C1=CC=C(F)C=C1	REAL300004849313	1	43	0.0	-49.70	334.49	8.35	-41.35
COCC1(CNC(=O)C[N@@H+]2CCCC(C(=O)[O-])C2)CCCO1	REAL300004849388	0	48	0.0	-48.66	355.89	5.10	-43.56
COCC1(CNC(=O)C[N@H+]2CCCC(C(=O)[O-])C2)CCCO1	REAL300004849388	1	48	0.0	-50.76	358.44	5.13	-45.63
O=C([O-])C1=CC(NC(=O)C2CC[NH+](CC3=CC=CC=C3)CC2)=CC=C1Cl	REAL300004850660	0	47	0.0	-90.42	382.50	11.11	-79.31
O=C([O-])C1=CC(NC(=O)C2CCC[N@@H+]2CC2=CC=CC=C2)=CC=C1Cl	REAL300004851362	0	44	0.0	-76.31	359.59	10.00	-66.31
O=C([O-])C1=CC(NC(=O)C2CCC[N@H+]2CC2=CC=CC=C2)=CC=C1Cl	REAL300004851362	1	44	0.0	-76.28	359.59	10.00	-66.28
O=C([O-])C1=CC(NC(=O)C2CC[NH+](C3CC3)CC2)=CC=C1Cl	REAL300004852293	0	41	0.0	-83.30	335.53	8.94	-74.36
O=C([O-])C1=CC(NC(=O)C2CCC[N@@H+]2C2CC2)=CC=C1Cl	REAL300004852323	0	38	0.0	-81.46	309.82	8.48	-72.98
O=C([O-])C1=CC(NC(=O)C2CCC[N@H+]2C2CC2)=CC=C1Cl	REAL300004852323	1	38	0.0	-78.71	312.48	7.76	-70.95
CC1=[NH+]C=C2CCC(C(=O)NC3=CC=C(Cl)C(C(=O)[O-])=C3)CN12	REAL300004852329	1	39	0.0	-74.18	329.77	8.62	-65.56
O=C([O-])C1=CC(NC(=O)C(C[NH+]2CCCC2)C2=CC=CC=C2)=CC=C1Cl	REAL300004852330	0	47	0.0	-72.47	386.11	11.06	-61.41
CC1=NC(C[NH+]2CCC(C(=O)NC3=CC=C(Cl)C(C(=O)[O-])=C3)CC2)=CS1	REAL300004852408	1	46	0.0	-88.87	390.40	8.86	-80.01
CC(C(=O)NC1=CC=C(Cl)C(C(=O)[O-])=C1)N1CC[NH+](C)CC1	REAL300004852409	1	42	0.0	-78.88	334.86	5.72	-73.16
C[NH+](C)CCOC1=CC=C(CCC(=O)NC2=CC=C(Cl)C(C(=O)[O-])=C2)C=C1	REAL300004852495	0	50	0.0	-87.58	415.62	10.66	-76.92
CC1(C(=O)NC2=CC=C(Cl)C(C(=O)[O-])=C2)CC[NH+](CC2=CC=CC=C2)CC1	REAL300004852508	0	50	0.0	-72.53	395.69	11.49	-61.04
O=C([O-])C1=CC(NC(=O)C2=CN3C=[NH+]C=C3C=C2)=CC=C1Cl	REAL300004852565	0	32	0.0	-80.18	292.09	9.39	-70.79
C[NH+](C)CC1(C(=O)NC2=CC=C(Cl)C(C(=O)[O-])=C2)CCCCC1	REAL300004852597	0	46	0.0	-75.34	344.61	9.46	-65.88
C[N@H+](CCC(=O)NC1=CC=C(Cl)C(C(=O)[O-])=C1)C1CCCCC1	REAL300004852602	0	46	0.0	-81.39	360.33	9.47	-71.92
C[N@@H+](CCC(=O)NC1=CC=C(Cl)C(C(=O)[O-])=C1)C1CCCCC1	REAL300004852602	1	46	0.0	-82.21	360.02	9.49	-72.72
O=C([O-])C1=CC(NC(=O)C2CCC[N@@H+]2CC2=CC=C(F)C=C2)=CC=C1Cl	REAL300004852624	1	44	0.0	-79.87	365.85	10.07	-69.80
O=C([O-])C1=CC(NC(=O)C2CCC[N@H+]2CC2=CC=C(F)C=C2)=CC=C1Cl	REAL300004852624	1	44	0.0	-79.51	366.05	10.08	-69.43
O=C([O-])C1=CC(NC(=O)C2=CC=C(NC3=CC=[NH+]C=C3)C=C2)=CC=C1Cl	REAL300004852678	0	40	0.0	-74.76	350.35	8.50	-66.26
O=C([O-])C1=CC(NC(=O)C2CCCC[N@@H+]2C2CCCC2)=CC=C1Cl	REAL300004852703	0	47	0.0	-72.70	359.75	9.68	-63.02
O=C([O-])C1=CC(NC(=O)C2CCCC[N@H+]2C2CCCC2)=CC=C1Cl	REAL300004852703	1	47	0.0	-64.54	359.03	9.71	-54.83
O=C([O-])C1=CC(NC(=O)C2CCC([NH+]3CCOCC3)CC2)=CC=C1Cl	REAL300004852704	0	48	0.0	-89.62	373.56	8.15	-81.47
CC1=[NH+]C=CN1CCCC(=O)NC1=CC=C(Cl)C(C(=O)[O-])=C1	REAL300004852735	1	38	0.0	-78.21	332.58	8.78	-69.43
O=C([O-])C1=CC(NC(=O)CCCC[NH+]2CCOCC2)=CC=C1Cl	REAL300004852736	1	44	0.0	-84.60	360.17	7.47	-77.13
CC[N@H+](CC1=CC=C(C(=O)NC2=CC=C(Cl)C(C(=O)[O-])=C2)C=C1)C(C)C	REAL300004852738	0	49	0.0	-74.22	387.71	11.01	-63.21
CC[N@@H+](CC1=CC=C(C(=O)NC2=CC=C(Cl)C(C(=O)[O-])=C2)C=C1)C(C)C	REAL300004852738	1	49	0.0	-74.19	379.33	10.57	-63.62
O=C([O-])C1=CC(NC(=O)C2CC[N@H+](CC3=CC=CC=C3)C2)=CC=C1Cl	REAL300004852766	0	44	0.0	-80.70	364.72	10.26	-70.44
O=C([O-])C1=CC(NC(=O)C2CC[N@@H+](CC3=CC=CC=C3)C2)=CC=C1Cl	REAL300004852766	1	44	0.0	-79.76	366.98	10.36	-69.40
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CCN1CC[NH+](CCC(=O)NC2=CC=C(Cl)C(C(=O)[O-])=C2)CC1	REAL300004853533	1	45	0.0	-80.24	360.01	6.49	-73.75
CC(C)C(C(=O)NC1=CC=C(Cl)C(C(=O)[O-])=C1)[NH+]1CCCCC1	REAL300004853535	0	46	0.0	-66.13	353.96	9.73	-56.40
C[NH+](C)C(C(=O)NC1=CC=C(Cl)C(C(=O)[O-])=C1)C1=CC=CC=C1	REAL300004853536	1	40	0.0	-75.30	336.31	9.38	-65.92
O=C([O-])C1=CC(NC(=O)C2(O)CC[N@H+](CC3=CC=CC=C3)C2)=CC=C1Cl	REAL300004853540	0	45	0.0	-74.94	375.68	7.34	-67.60
O=C([O-])C1=CC(NC(=O)C2(O)CC[N@@H+](CC3=CC=CC=C3)C2)=CC=C1Cl	REAL300004853540	1	45	0.0	-70.45	374.76	7.30	-63.15
CC(C)C1=[NH+]C=CN1CCC(=O)NC1=CC=C(Cl)C(C(=O)[O-])=C1	REAL300004853546	1	41	0.0	-73.33	347.32	9.02	-64.31
C[NH+](C)CC1=C(C(=O)NC2=CC=C(Cl)C(C(=O)[O-])=C2)OC2=CC=CC=C21	REAL300004853547	0	43	0.0	-65.03	361.16	9.70	-55.33
O=C([O-])C1=CC(NC(=O)C2CCC[N@@H+]2C2CCCC2)=CC=C1Cl	REAL300004853553	0	44	0.0	-80.71	338.32	8.98	-71.73
O=C([O-])C1=CC(NC(=O)C2CCC[N@H+]2C2CCCC2)=CC=C1Cl	REAL300004853553	1	44	0.0	-76.77	347.00	9.27	-67.50
CC(C(=O)NC1=CC=C(Cl)C(C(=O)[O-])=C1)[NH+]1CCCCCC1	REAL300004853584	0	43	0.0	-73.19	327.27	8.58	-64.61
C[N@@H+]1CCC2=C(C1)C1=CC(C(=O)NC3=CC=C(Cl)C(C(=O)[O-])=C3)=CC=C1N2	REAL300004853622	1	45	0.0	-87.56	374.78	9.78	-77.78
C[N@H+]1CCC2=C(C1)C1=CC(C(=O)NC3=CC=C(Cl)C(C(=O)[O-])=C3)=CC=C1N2	REAL300004853622	1	45	0.0	-87.76	374.79	9.78	-77.98
CC[NH+](CC)CC1=CC=C(C(=O)NC2=CC=C(Cl)C(C(=O)[O-])=C2)O1	REAL300004853677	0	43	0.0	-86.02	361.34	9.04	-76.98
O=C([O-])C1=CC(NC(=O)CCCC[NH+]2CCCC2)=CC=C1Cl	REAL300004853678	0	43	0.0	-81.44	353.24	9.19	-72.25
CC1=CC=C(N2CCC(C(=O)NC3=CC=C(Cl)C(C(=O)[O-])=C3)CC2)[NH+]=C1	REAL300004853680	1	46	0.0	-82.20	375.45	8.95	-73.25
C[N@H+](CC(=O)NC1=CC=C(Cl)C(C(=O)[O-])=C1)CC1=CC=CC=C1	REAL300004853681	1	40	0.0	-81.50	338.56	9.47	-72.03
C[N@@H+](CC(=O)NC1=CC=C(Cl)C(C(=O)[O-])=C1)CC1=CC=CC=C1	REAL300004853681	1	40	0.0	-81.76	338.57	9.47	-72.29
C[NH+](C)CC1=CC(C(=O)NC2=CC=C(Cl)C(C(=O)[O-])=C2)=NO1	REAL300004853734	1	36	0.0	-84.56	319.97	6.84	-77.72
CC1C[N@H+](CC2=CC=CC=C2)CC1C(=O)NC1=CC=C(Cl)C(C(=O)[O-])=C1	REAL300004853738	0	47	0.0	-82.48	382.97	10.84	-71.64
CC1C[N@@H+](CC2=CC=CC=C2)CC1C(=O)NC1=CC=C(Cl)C(C(=O)[O-])=C1	REAL300004853738	1	47	0.0	-83.27	382.50	10.97	-72.30
CC(C)[N@@H+]1CCCC1C(=O)NC1=CC=C(Cl)C(C(=O)[O-])=C1	REAL300004853755	0	40	0.0	-77.92	313.93	7.93	-69.99
CC(C)[N@H+]1CCCC1C(=O)NC1=CC=C(Cl)C(C(=O)[O-])=C1	REAL300004853755	1	40	0.0	-78.10	313.81	7.87	-70.23
C[NH+](C)CCOC1=CC=C(C=CC(=O)NC2=CC=C(Cl)C(C(=O)[O-])=C2)C=C1	REAL300004853762	0	48	0.0	-77.41	404.37	10.33	-67.08
C[NH+]1CCC(OCC(=O)NC2=CC=C(Cl)C(C(=O)[O-])=C2)CC1	REAL300004853782	0	41	0.0	-89.14	341.57	7.89	-81.25
O=C([O-])C1=CC(NC(=O)C2=CC=C(C[NH+]3CCCCC3)O2)=CC=C1Cl	REAL300004853787	0	44	0.0	-88.01	368.05	9.56	-78.45
CC(C)(C)[N@@H+]1C[C@H](C(=O)NC2=CC=C(Cl)C(C(=O)[O-])=C2)[C@@H](C(F)(F)F)C1	REAL300004853832	0	46	0.0	-81.43	375.96	9.07	-72.36
CC(C)(C)[N@H+]1C[C@H](C(=O)NC2=CC=C(Cl)C(C(=O)[O-])=C2)[C@@H](C(F)(F)F)C1	REAL300004853832	1	46	0.0	-82.35	374.72	9.19	-73.16
CCC[N@@H+]1CCCC(C(=O)NC2=CC=C(Cl)C(C(=O)[O-])=C2)C1	REAL300004853985	0	43	0.0	-70.48	339.33	9.11	-61.37
CCC[N@H+]1CCCC(C(=O)NC2=CC=C(Cl)C(C(=O)[O-])=C2)C1	REAL300004853985	1	43	0.0	-78.27	345.93	8.88	-69.39
CC(C)C[N@@H+]1CCCC1C(=O)NC1=CC=C(Cl)C(C(=O)[O-])=C1	REAL300004854018	0	43	0.0	-77.21	340.83	8.53	-68.68
CC(C)C[N@H+]1CCCC1C(=O)NC1=CC=C(Cl)C(C(=O)[O-])=C1	REAL300004854018	1	43	0.0	-73.90	345.90	8.98	-64.92
O=C([O-])C1=CC(NC(=O)C[NH+]2CCC(CO)CC2)=CC=C1Cl	REAL300004854019	1	41	0.0	-79.12	335.52	5.06	-74.06
O=C([O-])C1=CC(NC(=O)[C@]23CC[C@H]2C[N@H+](CC2=CC=CC=C2)C3)=CC=C1Cl	REAL300004854121	0	48	0.0	-86.79	390.57	11.33	-75.46
O=C([O-])C1=CC(NC(=O)[C@]23CC[C@H]2C[N@@H+](CC2=CC=CC=C2)C3)=CC=C1Cl	REAL300004854121	1	48	0.0	-91.45	391.48	11.39	-80.06
CC(C)[N@@H+]1CCCC(C(=O)NC2=CC=C(Cl)C(C(=O)[O-])=C2)C1	REAL300004854257	0	43	0.0	-70.35	334.47	8.89	-61.46
CC(C)[N@H+]1CCCC(C(=O)NC2=CC=C(Cl)C(C(=O)[O-])=C2)C1	REAL300004854257	1	43	0.0	-69.97	334.32	8.85	-61.12
C[N@@H+]1CC(C(=O)NC2=CC=C(Cl)C(C(=O)[O-])=C2)C(C(F)(F)F)C1	REAL300004854258	0	37	0.0	-84.19	325.84	7.61	-76.58
C[N@H+]1CC(C(=O)NC2=CC=C(Cl)C(C(=O)[O-])=C2)C(C(F)(F)F)C1	REAL300004854258	1	37	0.0	-79.80	318.36	7.52	-72.28
CC1=C(C)[NH+]=C(CCC(=O)NC2=CC=C(Cl)C(C(=O)[O-])=C2)N1	REAL300004854282	1	38	0.0	-74.84	331.85	7.17	-67.67
C[NH+](C)CCC1=CC=CC(C(=O)NC2=CC=C(Cl)C(C(=O)[O-])=C2)=C1	REAL300004854782	0	43	0.0	-83.77	362.26	10.20	-73.57
C[NH+](C)CCOC1=CC=C(C(=O)NC2=CC=C(Cl)C(C(=O)[O-])=C2)C=C1	REAL300004854790	0	44	0.0	-76.56	369.52	9.17	-67.39
O=C([O-])C1=CC(NC(=O)CC2CC[NH+](CC3=CC=CC=C3)CC2)=CC=C1Cl	REAL300004854892	0	50	0.0	-77.88	401.32	11.82	-66.06
CC1CN(CC2=CC=C(C(=O)NC3=CC=C(Cl)C(C(=O)[O-])=C3)C=C2)CCO1	REAL300004854894	0	48	0.0	-93.56	387.42	9.52	-84.04
CC1C[N@H+](CC2=CC=C(C(=O)NC3=CC=C(Cl)C(C(=O)[O-])=C3)C=C2)CCO1	REAL300004854894	1	48	0.0	-93.67	387.42	9.52	-84.15
CC1C[N@@H+](CC2=CC=C(C(=O)NC3=CC=C(Cl)C(C(=O)[O-])=C3)C=C2)CCO1	REAL300004854894	1	48	0.0	-93.67	387.42	9.52	-84.15
C[NH+](C)[C@H]1CC[C@@H](C(=O)NC2=CC=C(Cl)C(C(=O)[O-])=C2)CC1	REAL300004854940	0	43	0.0	-77.26	333.98	8.56	-68.70
CC1=[NH+]C=C2C=CC(C(=O)NC3=CC=C(Cl)C(C(=O)[O-])=C3)=CN12	REAL300004854944	0	35	0.0	-68.13	313.49	9.16	-58.97
CC(C)C[N@@H+]1CCCC(C(=O)NC2=CC=C(Cl)C(C(=O)[O-])=C2)C1	REAL300004855008	0	46	0.0	-78.71	363.38	9.57	-69.14
CC(C)C[N@H+]1CCCC(C(=O)NC2=CC=C(Cl)C(C(=O)[O-])=C2)C1	REAL300004855008	1	46	0.0	-71.61	356.76	9.79	-61.82
CC[N@@H+]1CCCC(C(=O)NC2=CC=C(Cl)C(C(=O)[O-])=C2)C1	REAL300004855009	0	40	0.0	-77.59	324.40	8.15	-69.44
CC[N@H+]1CCCC(C(=O)NC2=CC=C(Cl)C(C(=O)[O-])=C2)C1	REAL300004855009	1	40	0.0	-70.14	317.83	8.38	-61.76
C[NH+](C)CC1=CC=C(C(=O)NC2=CC=C(Cl)C(C(=O)[O-])=C2)O1	REAL300004855015	1	37	0.0	-89.00	326.48	7.69	-81.31
C[N@@H+]1CCCC(C(C)(C)C(=O)NC2=CC=C(Cl)C(C(=O)[O-])=C2)C1	REAL300004855021	0	46	0.0	-83.06	351.63	9.00	-74.06
C[N@H+]1CCCC(C(C)(C)C(=O)NC2=CC=C(Cl)C(C(=O)[O-])=C2)C1	REAL300004855021	1	46	0.0	-82.24	351.93	8.98	-73.26
O=C([O-])C1=CC(NC(=O)C23CC(C2)C[N@@H+]3C2CC2)=CC=C1Cl	REAL300004855024	1	39	0.0	-77.55	320.26	8.58	-68.97
O=C([O-])C1=CC(NC(=O)C23CC(C2)C[N@H+]3C2CC2)=CC=C1Cl	REAL300004855024	1	39	0.0	-82.99	318.51	8.87	-74.12
O=C([O-])[C@H](CCSC(F)(F)F)NC(=O)C1CC[NH+](C2CC2)CC1	REAL300004856796	0	44	0.0	-66.68	374.74	8.78	-57.90
CC1=[NH+]C=C2CCC(C(=O)N[C@@H](CCSC(F)(F)F)C(=O)[O-])CN12	REAL300004856820	1	42	0.0	-57.47	368.28	8.50	-48.97
CC(C(=O)N[C@@H](CCSC(F)(F)F)C(=O)[O-])N1CC[NH+](C)CC1	REAL300004856881	1	45	0.0	-66.14	371.84	5.52	-60.62
C[N@@H+]1CCCC[C@H]1C(=O)N[C@@H](CCSC(F)(F)F)C(=O)[O-]	REAL300004856911	0	40	0.0	-56.46	342.61	7.38	-49.08
C[N@H+]1CCCC[C@H]1C(=O)N[C@@H](CCSC(F)(F)F)C(=O)[O-]	REAL300004856911	1	40	0.0	-58.10	331.44	7.13	-50.97
C[NH+]1CCC(C(=O)N[C@@H](CCSC(F)(F)F)C(=O)[O-])CC1	REAL300004856970	0	40	0.0	-67.05	345.21	7.43	-59.62
O=C([O-])[C@H](CCSC(F)(F)F)NC(=O)C1=CN2C=[NH+]C=C2C=C1	REAL300004856997	0	35	0.0	-65.05	330.23	9.26	-55.79
C[NH+](C)CC1(C(=O)N[C@@H](CCSC(F)(F)F)C(=O)[O-])CCCCC1	REAL300004857023	0	49	0.0	-46.86	387.32	9.01	-37.85
C[N@H+](CCC(=O)N[C@@H](CCSC(F)(F)F)C(=O)[O-])C1CCCCC1	REAL300004857027	0	49	0.0	-63.24	399.31	9.31	-53.93
C[N@@H+](CCC(=O)N[C@@H](CCSC(F)(F)F)C(=O)[O-])C1CCCCC1	REAL300004857027	1	49	0.0	-62.62	399.30	9.30	-53.32
C[N@@H+]1CCCC1C(=O)N[C@@H](CCSC(F)(F)F)C(=O)[O-]	REAL300004857039	0	37	0.0	-53.14	320.91	6.27	-46.87
C[N@H+]1CCCC1C(=O)N[C@@H](CCSC(F)(F)F)C(=O)[O-]	REAL300004857039	1	37	0.0	-54.75	327.18	6.79	-47.96
C[NH+]1CCC(C(=O)N[C@@H](CCSC(F)(F)F)C(=O)[O-])CC1	REAL300004857083	0	40	0.0	-67.05	345.21	7.43	-59.62
O=C([O-])[C@H](CCSC(F)(F)F)NC(=O)C1=CC=C(NC2=CC=[NH+]C=C2)C=C1	REAL300004857086	0	43	0.0	-73.72	389.29	8.38	-65.34
O=C([O-])[C@H](CCSC(F)(F)F)NC(=O)C1CCC([NH+]2CCOCC2)CC1	REAL300004857096	0	51	0.0	-73.06	412.61	7.97	-65.09
CC1=[NH+]C=CN1CCCC(=O)N[C@@H](CCSC(F)(F)F)C(=O)[O-]	REAL300004857126	1	41	0.0	-61.37	371.03	8.64	-52.73
O=C([O-])[C@H](CCSC(F)(F)F)NC(=O)CCCC[NH+]1CCOCC1	REAL300004857127	1	47	0.0	-69.58	398.33	7.33	-62.25
C[C@@H](C(=O)N[C@@H](CCSC(F)(F)F)C(=O)[O-])[NH+](C)C	REAL300004857131	0	36	0.0	-58.66	319.00	6.11	-52.55
C[N@@H+]1CCC[C@@H]1C(=O)N[C@@H](CCSC(F)(F)F)C(=O)[O-]	REAL300004857132	0	37	0.0	-51.59	318.47	6.26	-45.33
C[N@H+]1CCC[C@@H]1C(=O)N[C@@H](CCSC(F)(F)F)C(=O)[O-]	REAL300004857132	1	37	0.0	-54.71	326.79	6.76	-47.95
C[C@H](C(=O)N[C@@H](CCSC(F)(F)F)C(=O)[O-])[NH+](C)C	REAL300004857134	0	36	0.0	-53.44	318.08	6.15	-47.29
O=C([O-])[C@H](CCSC(F)(F)F)NC(=O)C1CC[N@H+](CC2=CC=CC=C2)C1	REAL300004857165	0	47	0.0	-62.80	404.88	10.23	-52.57
O=C([O-])[C@H](CCSC(F)(F)F)NC(=O)C1CC[N@@H+](CC2=CC=CC=C2)C1	REAL300004857165	1	47	0.0	-62.89	405.90	10.20	-52.69
O=C([O-])[C@H](CCSC(F)(F)F)NC(=O)CC1([NH+]2CCOCC2)CCCC1	REAL300004857185	0	51	0.0	-63.91	397.63	7.56	-56.35
CCC(C(=O)N[C@@H](CCSC(F)(F)F)C(=O)[O-])[NH+](CC)CC	REAL300004857189	0	45	0.0	-51.90	366.72	8.07	-43.83
CC(C(=O)N[C@@H](CCSC(F)(F)F)C(=O)[O-])[N@H+](C)CC1=CC=CC=C1	REAL300004857191	0	46	0.0	-58.69	395.05	9.71	-48.98
CC(C(=O)N[C@@H](CCSC(F)(F)F)C(=O)[O-])[N@@H+](C)CC1=CC=CC=C1	REAL300004857191	1	46	0.0	-59.36	395.78	9.73	-49.63
C[NH+](C)CC1=CC=C(C(=O)N[C@@H](CCSC(F)(F)F)C(=O)[O-])C=N1	REAL300004857210	0	42	0.0	-71.98	374.58	7.79	-64.19
CCC[NH+](CCC)CCCC(=O)N[C@@H](CCSC(F)(F)F)C(=O)[O-]	REAL300004857213	0	51	0.0	-64.97	423.45	9.93	-55.04
C[N@@H+]1CCOC(C(=O)N[C@@H](CCSC(F)(F)F)C(=O)[O-])C1	REAL300004857215	1	38	0.0	-67.99	337.43	6.19	-61.80
C[N@H+]1CCOC(C(=O)N[C@@H](CCSC(F)(F)F)C(=O)[O-])C1	REAL300004857215	1	38	0.0	-74.94	338.26	6.16	-68.78
CC(C)C1=[NH+]C=CN1CC(=O)N[C@@H](CCSC(F)(F)F)C(=O)[O-]	REAL300004857222	1	41	0.0	-53.70	365.71	8.48	-45.22
O=C([O-])[C@H](CCSC(F)(F)F)NC(=O)C1=CC=C(C[NH+]2CCCC2)C=C1	REAL300004857234	0	47	0.0	-75.96	403.85	10.35	-65.61
C[NH+](C)CC1(C(=O)N[C@@H](CCSC(F)(F)F)C(=O)[O-])CC1	REAL300004857240	0	40	0.0	-70.12	347.34	7.58	-62.54
C[NH+](C)CCCCC(=O)N[C@@H](CCSC(F)(F)F)C(=O)[O-]	REAL300004857245	0	42	0.0	-68.36	365.44	7.88	-60.48
CC1=C(C(=O)N[C@@H](CCSC(F)(F)F)C(=O)[O-])C=NN1C1=CC=[NH+]C=C1	REAL300004857262	1	41	0.0	-75.11	376.65	7.60	-67.51
O=C([O-])[C@H](CCSC(F)(F)F)NC(=O)C1=NOC(C[NH+]2CCCC2)=C1	REAL300004857272	1	43	0.0	-71.68	384.56	7.91	-63.77
C[NH+](C)CCC1=CC=C(C(=O)N[C@@H](CCSC(F)(F)F)C(=O)[O-])C=C1	REAL300004857273	0	46	0.0	-79.38	401.53	10.05	-69.33
CNC1=[NH+]C(C)=CC=C1C(=O)N[C@@H](CCSC(F)(F)F)C(=O)[O-]	REAL300004857278	1	39	0.0	-54.74	350.19	6.78	-47.96
CCC[N@H+](C)CC(=O)N[C@@H](CCSC(F)(F)F)C(=O)[O-]	REAL300004857285	0	39	0.0	-55.92	339.29	7.15	-48.77
CCC[N@@H+](C)CC(=O)N[C@@H](CCSC(F)(F)F)C(=O)[O-]	REAL300004857285	1	39	0.0	-56.95	340.12	7.11	-49.84
C[N@H+](CC(=O)N[C@@H](CCSC(F)(F)F)C(=O)[O-])C1CCC1	REAL300004857299	0	40	0.0	-54.17	347.11	7.69	-46.48
C[N@@H+](CC(=O)N[C@@H](CCSC(F)(F)F)C(=O)[O-])C1CCC1	REAL300004857299	1	40	0.0	-55.25	347.01	7.68	-47.57
C[N@H+](CC(=O)N[C@@H](CCSC(F)(F)F)C(=O)[O-])CC(C)(C)C	REAL300004857322	0	45	0.0	-56.45	368.73	8.12	-48.33
C[N@@H+](CC(=O)N[C@@H](CCSC(F)(F)F)C(=O)[O-])CC(C)(C)C	REAL300004857322	1	45	0.0	-56.64	370.67	8.25	-48.39
C[N@H+](CCC1=CC=CC=C1)CC(=O)N[C@@H](CCSC(F)(F)F)C(=O)[O-]	REAL300004857324	0	46	0.0	-59.85	400.03	10.14	-49.71
C[N@@H+](CCC1=CC=CC=C1)CC(=O)N[C@@H](CCSC(F)(F)F)C(=O)[O-]	REAL300004857324	1	46	0.0	-58.74	399.20	10.17	-48.57
COCCOCC[N@H+](C)CCC(=O)N[C@@H](CCSC(F)(F)F)C(=O)[O-]	REAL300004857325	0	50	0.0	-63.44	429.05	6.32	-57.12
COCCOCC[N@@H+](C)CCC(=O)N[C@@H](CCSC(F)(F)F)C(=O)[O-]	REAL300004857325	1	50	0.0	-63.36	429.07	6.34	-57.02
CC[C@@H](C(=O)N[C@@H](CCSC(F)(F)F)C(=O)[O-])[NH+](C)C	REAL300004857328	0	39	0.0	-56.14	330.48	6.75	-49.39
C[N@@H+]1CCCC(O)(CC(=O)N[C@@H](CCSC(F)(F)F)C(=O)[O-])C1	REAL300004857330	0	44	0.0	-55.43	361.51	5.86	-49.57
C[N@H+]1CCCC(O)(CC(=O)N[C@@H](CCSC(F)(F)F)C(=O)[O-])C1	REAL300004857330	1	44	0.0	-53.75	370.37	6.09	-47.66
CCCCCC[N@H+](C)CC(=O)N[C@@H](CCSC(F)(F)F)C(=O)[O-]	REAL300004857342	0	48	0.0	-56.96	403.79	9.49	-47.47
CCCCCC[N@@H+](C)CC(=O)N[C@@H](CCSC(F)(F)F)C(=O)[O-]	REAL300004857342	1	48	0.0	-57.94	404.62	9.47	-48.47
O=C([O-])[C@H](CCSC(F)(F)F)NC(=O)C1=CC2=C[NH+]=CN2C=C1	REAL300004857357	1	35	0.0	-71.56	330.50	9.26	-62.30
C[N@H+](CC(=O)N[C@@H](CCSC(F)(F)F)C(=O)[O-])C1CCSC1	REAL300004857365	0	41	0.0	-58.76	360.14	8.00	-50.76
C[N@@H+](CC(=O)N[C@@H](CCSC(F)(F)F)C(=O)[O-])C1CCSC1	REAL300004857365	1	41	0.0	-60.91	360.16	7.96	-52.95
CC(C)[NH+]1CCN(CCC(=O)N[C@@H](CCSC(F)(F)F)C(=O)[O-])CC1	REAL300004857379	0	51	0.0	-68.27	411.13	6.49	-61.78
CC(C)N1CC[NH+](CCC(=O)N[C@@H](CCSC(F)(F)F)C(=O)[O-])CC1	REAL300004857379	1	51	0.0	-62.13	412.74	6.67	-55.46
CC(C)[NH+]1CCN(CCCC(=O)N[C@@H](CCSC(F)(F)F)C(=O)[O-])CC1	REAL300004857380	0	54	0.0	-66.84	437.74	7.68	-59.16
CC(C)N1CC[NH+](CCCC(=O)N[C@@H](CCSC(F)(F)F)C(=O)[O-])CC1	REAL300004857380	1	54	0.0	-64.58	433.42	7.51	-57.07
O=C([O-])[C@H](CCSC(F)(F)F)NC(=O)C1CCCC2CCC[N@@H+]21	REAL300004857381	0	44	0.0	-54.78	353.40	8.21	-46.57
O=C([O-])[C@H](CCSC(F)(F)F)NC(=O)C1CCCC2CCC[N@H+]21	REAL300004857381	1	44	0.0	-53.74	357.02	8.27	-45.47
C[NH+](C)CCN1C=C(C(=O)N[C@@H](CCSC(F)(F)F)C(=O)[O-])C=N1	REAL300004857383	0	43	0.0	-74.13	384.37	7.24	-66.89
CC(C(=O)N[C@@H](CCSC(F)(F)F)C(=O)[O-])[N@@H+]1CCC2=CC=CC=C2C1	REAL300004857392	1	47	0.0	-57.16	395.92	10.27	-46.89
CC(C(=O)N[C@@H](CCSC(F)(F)F)C(=O)[O-])[N@H+]1CCC2=CC=CC=C2C1	REAL300004857392	1	47	0.0	-54.70	396.36	10.21	-44.49
C[NH+](C)CCN1C=CC(C(=O)N[C@@H](CCSC(F)(F)F)C(=O)[O-])=N1	REAL300004857417	0	43	0.0	-79.53	385.34	7.29	-72.24
C[NH+](C)CCN1N=CC=C1C(=O)N[C@@H](CCSC(F)(F)F)C(=O)[O-]	REAL300004857418	0	43	0.0	-54.99	380.05	7.15	-47.84
C[C@@H]1[C@H](C(=O)N[C@@H](CCSC(F)(F)F)C(=O)[O-])CC[N@@H+]1C	REAL300004857420	0	40	0.0	-66.55	338.18	6.85	-59.70
C[C@@H]1[C@H](C(=O)N[C@@H](CCSC(F)(F)F)C(=O)[O-])CC[N@H+]1C	REAL300004857420	1	40	0.0	-65.73	341.85	7.15	-58.58
CCC1=[NH+]C=CN1C(C)CC(=O)N[C@@H](CCSC(F)(F)F)C(=O)[O-]	REAL300004857421	1	44	0.0	-57.59	386.60	8.98	-48.61
CC[C@@H]1[C@@H](C(=O)N[C@@H](CCSC(F)(F)F)C(=O)[O-])CC[N@@H+]1C	REAL300004857424	0	43	0.0	-67.08	358.07	7.39	-59.69
CC[C@@H]1[C@@H](C(=O)N[C@@H](CCSC(F)(F)F)C(=O)[O-])CC[N@H+]1C	REAL300004857424	1	43	0.0	-66.35	363.02	7.72	-58.63
CC1C[N@H+](C)CC(C(=O)N[C@@H](CCSC(F)(F)F)C(=O)[O-])O1	REAL300004857431	1	41	0.0	-74.62	352.74	6.88	-67.74
CC1C[N@@H+](C)CC(C(=O)N[C@@H](CCSC(F)(F)F)C(=O)[O-])O1	REAL300004857431	1	41	0.0	-69.19	359.47	6.89	-62.30
O=C([O-])[C@H](CCSC(F)(F)F)NC(=O)C[NH+]1CCCC1	REAL300004857437	0	37	0.0	-56.84	324.85	6.74	-50.10
CC1=[NH+]C=CN1CC(=O)N[C@@H](CCSC(F)(F)F)C(=O)[O-]	REAL300004857439	1	35	0.0	-54.86	330.29	7.32	-47.54
CC(C[NH+]1CCOCC1)C(=O)N[C@@H](CCSC(F)(F)F)C(=O)[O-]	REAL300004857441	0	44	0.0	-62.65	372.20	6.43	-56.22
CC1CC[NH+](CC(=O)N[C@@H](CCSC(F)(F)F)C(=O)[O-])CC1	REAL300004857460	0	43	0.0	-57.11	363.85	8.21	-48.90
CC[N@@H+]1CCOC(C(=O)N[C@@H](CCSC(F)(F)F)C(=O)[O-])C1	REAL300004857471	1	41	0.0	-66.08	356.11	6.80	-59.28
CC[N@H+]1CCOC(C(=O)N[C@@H](CCSC(F)(F)F)C(=O)[O-])C1	REAL300004857471	1	41	0.0	-50.42	348.96	6.63	-43.79
O=C([O-])[C@H](CCSC(F)(F)F)NC(=O)C1CC[N@@H+](C2CCCCC2)C1	REAL300004857500	0	50	0.0	-60.33	405.60	9.58	-50.75
O=C([O-])[C@H](CCSC(F)(F)F)NC(=O)C1CC[N@H+](C2CCCCC2)C1	REAL300004857500	1	50	0.0	-61.03	405.68	9.65	-51.38
C[N@@H+]1CCCC1CCC(=O)N[C@@H](CCSC(F)(F)F)C(=O)[O-]	REAL300004857506	0	43	0.0	-66.92	367.44	8.23	-58.69
C[N@H+]1CCCC1CCC(=O)N[C@@H](CCSC(F)(F)F)C(=O)[O-]	REAL300004857506	1	43	0.0	-64.68	362.83	7.73	-56.95
O=C([O-])[C@H](CCSC(F)(F)F)NC(=O)C1CCC2CCCC[N@@H+]21	REAL300004857517	0	44	0.0	-51.13	367.93	8.67	-42.46
O=C([O-])[C@H](CCSC(F)(F)F)NC(=O)C1CCC2CCCC[N@H+]21	REAL300004857517	1	44	0.0	-52.84	367.73	8.68	-44.16
CC[NH+](CC)CC(=O)N[C@@H](CCSC(F)(F)F)C(=O)[O-]	REAL300004857536	0	39	0.0	-54.00	336.17	7.09	-46.91
CC(C)[NH+]1CCC(C(=O)N[C@@H](CCSC(F)(F)F)C(=O)[O-])CC1	REAL300004857538	0	46	0.0	-64.00	379.52	8.62	-55.38
O=C([O-])[C@H](CCSC(F)(F)F)NC(=O)C12CC[NH+](CC1)C2	REAL300004857604	0	38	0.0	-66.27	332.41	6.26	-60.01
CCC(C(=O)N[C@@H](CCSC(F)(F)F)C(=O)[O-])[NH+](C)C	REAL300004857607	0	39	0.0	-55.61	330.73	6.74	-48.87
O=C([O-])[C@H](CCSC(F)(F)F)NC(=O)C12CC[N@H+](C1)CCC2	REAL300004857614	0	41	0.0	-64.04	342.23	6.98	-57.06
O=C([O-])[C@H](CCSC(F)(F)F)NC(=O)C12CC[N@@H+](C1)CCC2	REAL300004857614	1	41	0.0	-66.03	342.29	6.98	-59.05
CC1CCC(C)[NH+]1CC(=O)N[C@@H](CCSC(F)(F)F)C(=O)[O-]	REAL300004857649	0	43	0.0	-53.29	357.92	7.60	-45.69
C[NH+](C)CC1=CC=CC(C(=O)N[C@@H](CCSC(F)(F)F)C(=O)[O-])=C1	REAL300004857650	0	43	0.0	-69.93	379.04	9.20	-60.73
C#CC[NH+]1CCC(C(=O)N[C@@H](CCSC(F)(F)F)C(=O)[O-])CC1	REAL300004857693	0	42	0.0	-68.71	370.13	8.52	-60.19
CC[NH+]1CCN(CCC(=O)N[C@@H](CCSC(F)(F)F)C(=O)[O-])CC1	REAL300004857695	0	48	0.0	-68.92	397.50	6.25	-62.67
CCN1CC[NH+](CCC(=O)N[C@@H](CCSC(F)(F)F)C(=O)[O-])CC1	REAL300004857695	1	48	0.0	-61.65	398.66	6.39	-55.26
CC(C)[N@H+](C)CC(=O)N[C@@H](CCSC(F)(F)F)C(=O)[O-]	REAL300004857696	0	39	0.0	-53.16	334.48	6.93	-46.23
CC(C)[N@@H+](C)CC(=O)N[C@@H](CCSC(F)(F)F)C(=O)[O-]	REAL300004857696	1	39	0.0	-55.02	335.31	6.90	-48.12
CC(C)C1=[NH+]C=CN1CCC(=O)N[C@@H](CCSC(F)(F)F)C(=O)[O-]	REAL300004857700	1	44	0.0	-56.55	385.47	8.89	-47.66
CC[N@H+](CC(=O)N[C@@H](CCSC(F)(F)F)C(=O)[O-])C1CC1	REAL300004857707	0	40	0.0	-53.16	349.49	7.75	-45.41
CC[N@@H+](CC(=O)N[C@@H](CCSC(F)(F)F)C(=O)[O-])C1CC1	REAL300004857707	1	40	0.0	-53.84	346.42	7.71	-46.13
CC(C(=O)N[C@@H](CCSC(F)(F)F)C(=O)[O-])[NH+]1CCCCCC1	REAL300004857729	0	46	0.0	-51.23	370.12	8.15	-43.08
C[N@@H+]1CCC[C@H]1C(=O)N[C@@H](CCSC(F)(F)F)C(=O)[O-]	REAL300004857732	0	37	0.0	-56.62	326.85	6.71	-49.91
C[N@H+]1CCC[C@H]1C(=O)N[C@@H](CCSC(F)(F)F)C(=O)[O-]	REAL300004857732	1	37	0.0	-59.98	320.65	6.33	-53.65
CC(C)(C)[NH2+]CC(=O)N[C@@H](CCSC(F)(F)F)C(=O)[O-]	REAL300004857793	0	39	0.0	-54.40	339.02	5.46	-48.94
CC[NH+](CC)CC1=CC=C(C(=O)N[C@@H](CCSC(F)(F)F)C(=O)[O-])O1	REAL300004857795	0	46	0.0	-68.96	401.00	8.95	-60.01
O=C([O-])[C@H](CCSC(F)(F)F)NC(=O)CCCC[NH+]1CCCC1	REAL300004857796	0	46	0.0	-66.65	391.40	9.05	-57.60
C[N@H+](CC(=O)N[C@@H](CCSC(F)(F)F)C(=O)[O-])CC1=CC=CC=C1	REAL300004857798	1	43	0.0	-59.04	376.72	9.33	-49.71
C[N@@H+](CC(=O)N[C@@H](CCSC(F)(F)F)C(=O)[O-])CC1=CC=CC=C1	REAL300004857798	1	43	0.0	-60.40	377.60	9.30	-51.10
O=C([O-])[C@H](CCSC(F)(F)F)NC(=O)C1=CN(C2=CC=[NH+]C=C2)N=C1	REAL300004857822	1	38	0.0	-73.35	359.95	7.21	-66.14
C[NH+](C)CC1=CC(C(=O)N[C@@H](CCSC(F)(F)F)C(=O)[O-])=NO1	REAL300004857841	1	39	0.0	-73.33	358.73	6.74	-66.59
CC(C)[N@@H+]1CCCC1C(=O)N[C@@H](CCSC(F)(F)F)C(=O)[O-]	REAL300004857854	0	43	0.0	-57.32	346.16	7.99	-49.33
CC(C)[N@H+]1CCCC1C(=O)N[C@@H](CCSC(F)(F)F)C(=O)[O-]	REAL300004857854	1	43	0.0	-57.33	349.18	7.82	-49.51
C[NH+]1CCC(OCC(=O)N[C@@H](CCSC(F)(F)F)C(=O)[O-])CC1	REAL300004857869	0	44	0.0	-72.44	380.02	7.83	-64.61
O=C([O-])[C@H](CCSC(F)(F)F)NC(=O)C1=CC=C(C[NH+]2CCCCC2)O1	REAL300004857873	0	47	0.0	-71.09	405.97	9.30	-61.79
CCC[N@@H+]1CCCC(C(=O)N[C@@H](CCSC(F)(F)F)C(=O)[O-])C1	REAL300004858004	0	46	0.0	-60.08	383.81	8.76	-51.32
CCC[N@H+]1CCCC(C(=O)N[C@@H](CCSC(F)(F)F)C(=O)[O-])C1	REAL300004858004	1	46	0.0	-62.80	384.61	8.73	-54.07
O=C([O-])[C@H](CCSC(F)(F)F)NC(=O)C[NH+]1CCC(CO)CC1	REAL300004858026	1	44	0.0	-56.43	373.85	4.91	-51.52
CC(C)[N@@H+]1CCCC(C(=O)N[C@@H](CCSC(F)(F)F)C(=O)[O-])C1	REAL300004858184	0	46	0.0	-52.32	373.53	8.71	-43.61
CC(C)[N@H+]1CCCC(C(=O)N[C@@H](CCSC(F)(F)F)C(=O)[O-])C1	REAL300004858184	1	46	0.0	-61.09	379.76	8.49	-52.60
C[N@@H+]1CC(C(=O)N[C@@H](CCSC(F)(F)F)C(=O)[O-])C(C(F)(F)F)C1	REAL300004858185	0	40	0.0	-56.22	364.48	7.51	-48.71
C[N@H+]1CC(C(=O)N[C@@H](CCSC(F)(F)F)C(=O)[O-])C(C(F)(F)F)C1	REAL300004858185	1	40	0.0	-69.98	351.58	7.08	-62.90
CC1=C(C)[NH+]=C(CCC(=O)N[C@@H](CCSC(F)(F)F)C(=O)[O-])N1	REAL300004858206	1	41	0.0	-56.87	371.23	7.07	-49.80
C[NH+](C)CCC1=CC=CC(C(=O)N[C@@H](CCSC(F)(F)F)C(=O)[O-])=C1	REAL300004858557	0	46	0.0	-72.61	401.54	10.04	-62.57
C[NH+](C)CCOC1=CC=C(C(=O)N[C@@H](CCSC(F)(F)F)C(=O)[O-])C=C1	REAL300004858563	0	47	0.0	-76.27	408.00	9.03	-67.24
C[NH+](C)[C@H]1C[C@H](C(=O)N[C@@H](CCSC(F)(F)F)C(=O)[O-])C1	REAL300004858675	0	40	0.0	-61.13	349.66	7.46	-53.67
C[NH+](C)[C@H]1CC[C@@H](C(=O)N[C@@H](CCSC(F)(F)F)C(=O)[O-])CC1	REAL300004858679	0	46	0.0	-65.18	373.18	8.38	-56.80
CC1=[NH+]C=C2C=CC(C(=O)N[C@@H](CCSC(F)(F)F)C(=O)[O-])=CN12	REAL300004858683	0	38	0.0	-61.92	352.48	9.00	-52.92
CC(C)C[N@@H+]1CCCC(C(=O)N[C@@H](CCSC(F)(F)F)C(=O)[O-])C1	REAL300004858731	0	49	0.0	-59.63	401.82	9.49	-50.14
CC(C)C[N@H+]1CCCC(C(=O)N[C@@H](CCSC(F)(F)F)C(=O)[O-])C1	REAL300004858731	1	49	0.0	-55.79	392.28	9.62	-46.17
CC[N@@H+]1CCCC(C(=O)N[C@@H](CCSC(F)(F)F)C(=O)[O-])C1	REAL300004858732	0	43	0.0	-59.68	362.28	8.01	-51.67
CC[N@H+]1CCCC(C(=O)N[C@@H](CCSC(F)(F)F)C(=O)[O-])C1	REAL300004858732	1	43	0.0	-61.60	362.32	8.01	-53.59
C[N@@H+]1CCCC(C(=O)N[C@@H](CCSC(F)(F)F)C(=O)[O-])C1	REAL300004858737	0	40	0.0	-61.85	344.63	7.36	-54.49
C[N@H+]1CCCC(C(=O)N[C@@H](CCSC(F)(F)F)C(=O)[O-])C1	REAL300004858737	1	40	0.0	-64.93	345.48	7.34	-57.59
C[NH+](C)CC1=CC=C(C(=O)N[C@@H](CCSC(F)(F)F)C(=O)[O-])O1	REAL300004858739	1	40	0.0	-71.75	364.14	7.49	-64.26
O=C([O-])[C@H](CCSC(F)(F)F)NC(=O)C12CC(C1)C[N@@H+]2C1CC1	REAL300004858747	0	42	0.0	-61.78	354.98	8.26	-53.52
O=C([O-])[C@H](CCSC(F)(F)F)NC(=O)C12CC(C1)C[N@H+]2C1CC1	REAL300004858747	1	42	0.0	-55.96	352.75	8.73	-47.23
O=C([O-])C1CCC[N@H+](CC(=O)N[C@@H]2CCC3=CC(F)=CC=C32)C1	REAL300004858814	0	44	0.0	-51.33	346.06	8.73	-42.60
O=C([O-])C1CCC[N@@H+](CC(=O)N[C@@H]2CCC3=CC(F)=CC=C32)C1	REAL300004858814	1	44	0.0	-50.13	346.20	8.72	-41.41
O=C([O-])C1CCC[N@H+](CC(=O)N[C@H]2CCC3=CC(F)=CC=C32)C1	REAL300004858920	0	44	0.0	-48.24	337.64	8.26	-39.98
O=C([O-])C1CCC[N@@H+](CC(=O)N[C@H]2CCC3=CC(F)=CC=C32)C1	REAL300004858920	1	44	0.0	-48.11	339.46	8.31	-39.80
O=C(C[N@H+]1CCCC(C(=O)[O-])C1)NCCOC1CCS(=O)(=O)CC1	REAL300004859042	0	50	0.0	-59.94	392.60	3.15	-56.79
O=C(C[N@@H+]1CCCC(C(=O)[O-])C1)NCCOC1CCS(=O)(=O)CC1	REAL300004859042	1	50	0.0	-59.82	391.88	3.13	-56.69
O=C([O-])C1=CN(C2CCCN(C(=O)C3CCC[N@@H+]3CC3=CC=CC=C3)CC2)N=N1	REAL300004860310	0	56	0.0	-73.22	428.90	10.59	-62.63
O=C([O-])C1=CN(C2CCCN(C(=O)C3CCC[N@H+]3CC3=CC=CC=C3)CC2)N=N1	REAL300004860310	1	56	0.0	-76.90	425.28	10.48	-66.42
O=C([O-])C1=CN(C2CCCN(C(=O)C3CC[NH+](C4CC4)CC3)CC2)N=N1	REAL300004860993	0	53	0.0	-73.95	391.98	8.71	-65.24
O=C([O-])C1=CN(C2CCCN(C(=O)C3CCC[N@@H+]3C3CC3)CC2)N=N1	REAL300004861017	0	50	0.0	-76.91	367.76	7.66	-69.25
O=C([O-])C1=CN(C2CCCN(C(=O)C3CCC[N@H+]3C3CC3)CC2)N=N1	REAL300004861017	1	50	0.0	-78.07	374.62	7.84	-70.23
CC1=[NH+]C=C2CCC(C(=O)N3CCCC(N4C=C(C(=O)[O-])N=N4)CC3)CN21	REAL300004861023	1	51	0.0	-70.34	392.05	8.58	-61.76
C[N@@H+]1CCCCC1C(=O)N1CCCC(N2C=C(C(=O)[O-])N=N2)CC1	REAL300004861093	0	49	0.0	-70.66	365.19	7.59	-63.07
C[N@H+]1CCCCC1C(=O)N1CCCC(N2C=C(C(=O)[O-])N=N2)CC1	REAL300004861093	1	49	0.0	-76.19	362.55	7.45	-68.74
CC(C(=O)N1CCCC(N2C=C(C(=O)[O-])N=N2)CC1)N1CC[NH+](C)CC1	REAL300004861094	1	54	0.0	-78.44	398.40	5.84	-72.60
C[N@@H+]1CCCC[C@H]1C(=O)N1CCCC(N2C=C(C(=O)[O-])N=N2)CC1	REAL300004861129	0	49	0.0	-76.98	364.62	7.51	-69.47
C[N@H+]1CCCC[C@H]1C(=O)N1CCCC(N2C=C(C(=O)[O-])N=N2)CC1	REAL300004861129	1	49	0.0	-75.05	353.78	7.06	-67.99
C[NH+]1CCC(C(=O)N2CCCC(N3C=C(C(=O)[O-])N=N3)CC2)CC1	REAL300004861199	0	49	0.0	-76.44	367.13	7.51	-68.93
O=C([O-])C1=CN(C2CCCN(C(=O)C3=CN4C=[NH+]C=C4C=C3)CC2)N=N1	REAL300004861229	0	44	0.0	-82.09	348.83	9.04	-73.05
C[NH+](C)CC1(C(=O)N2CCCC(N3C=C(C(=O)[O-])N=N3)CC2)CCCCC1	REAL300004861258	0	58	0.0	-89.76	398.53	9.42	-80.34
C[N@H+](CCC(=O)N1CCCC(N2C=C(C(=O)[O-])N=N2)CC1)C1CCCCC1	REAL300004861263	0	58	0.0	-82.84	422.18	9.62	-73.22
C[N@@H+](CCC(=O)N1CCCC(N2C=C(C(=O)[O-])N=N2)CC1)C1CCCCC1	REAL300004861263	1	58	0.0	-83.28	422.17	9.63	-73.65
C[N@@H+]1CCCC1C(=O)N1CCCC(N2C=C(C(=O)[O-])N=N2)CC1	REAL300004861279	0	46	0.0	-71.87	350.61	6.92	-64.95
C[N@H+]1CCCC1C(=O)N1CCCC(N2C=C(C(=O)[O-])N=N2)CC1	REAL300004861279	1	46	0.0	-75.14	347.80	6.82	-68.32
C[NH+]1CCC(C(=O)N2CCCC(N3C=C(C(=O)[O-])N=N3)CC2)CC1	REAL300004861331	0	49	0.0	-76.44	367.13	7.51	-68.93
O=C([O-])C1=CN(C2CCCN(C(=O)C3CCCC[N@@H+]3C3CCCC3)CC2)N=N1	REAL300004861346	0	59	0.0	-70.15	415.76	9.61	-60.54
O=C([O-])C1=CN(C2CCCN(C(=O)C3CCCC[N@H+]3C3CCCC3)CC2)N=N1	REAL300004861346	1	59	0.0	-74.55	415.28	9.58	-64.97
CC1=[NH+]C=CN1CCCC(=O)N1CCCC(N2C=C(C(=O)[O-])N=N2)CC1	REAL300004861381	1	50	0.0	-76.43	395.99	8.93	-67.50
O=C([O-])C1=CN(C2CCCN(C(=O)CCCC[NH+]3CCOCC3)CC2)N=N1	REAL300004861382	1	56	0.0	-84.38	422.02	7.62	-76.76
C[C@@H](C(=O)N1CCCC(N2C=C(C(=O)[O-])N=N2)CC1)[NH+](C)C	REAL300004861388	0	45	0.0	-73.17	341.44	6.39	-66.78
C[N@@H+]1CCC[C@@H]1C(=O)N1CCCC(N2C=C(C(=O)[O-])N=N2)CC1	REAL300004861389	0	46	0.0	-77.18	344.23	6.56	-70.62
C[N@H+]1CCC[C@@H]1C(=O)N1CCCC(N2C=C(C(=O)[O-])N=N2)CC1	REAL300004861389	1	46	0.0	-73.75	349.61	6.89	-66.86
C[C@H](C(=O)N1CCCC(N2C=C(C(=O)[O-])N=N2)CC1)[NH+](C)C	REAL300004861393	0	45	0.0	-75.55	341.57	6.34	-69.21
C[NH+](C)C1(C(=O)N2CCCC(N3C=C(C(=O)[O-])N=N3)CC2)CC1	REAL300004861401	0	46	0.0	-82.62	343.56	6.37	-76.25
O=C([O-])C1=CN(C2CCCN(C(=O)C3CC[N@H+](CC4=CC=CC=C4)C3)CC2)N=N1	REAL300004861442	0	56	0.0	-81.13	424.73	10.23	-70.90
O=C([O-])C1=CN(C2CCCN(C(=O)C3CC[N@@H+](CC4=CC=CC=C4)C3)CC2)N=N1	REAL300004861442	1	56	0.0	-78.10	429.68	10.49	-67.61
CCC(C(=O)N1CCCC(N2C=C(C(=O)[O-])N=N2)CC1)[NH+](CC)CC	REAL300004861466	0	54	0.0	-68.28	387.74	8.16	-60.12
CC(C(=O)N1CCCC(N2C=C(C(=O)[O-])N=N2)CC1)[N@H+](C)CC1=CC=CC=C1	REAL300004861468	0	55	0.0	-76.74	415.78	9.88	-66.86
CC(C(=O)N1CCCC(N2C=C(C(=O)[O-])N=N2)CC1)[N@@H+](C)CC1=CC=CC=C1	REAL300004861468	1	55	0.0	-78.36	415.57	9.86	-68.50
C[NH+](C)CC1=CC=C(C(=O)N2CCCC(N3C=C(C(=O)[O-])N=N3)CC2)C=N1	REAL300004861489	0	51	0.0	-86.26	392.49	7.18	-79.08
CCC[NH+](CCC)CCCC(=O)N1CCCC(N2C=C(C(=O)[O-])N=N2)CC1	REAL300004861494	0	60	0.0	-81.18	446.32	10.24	-70.94
CC[N@H+](C)C(C(=O)N1CCCC(N2C=C(C(=O)[O-])N=N2)CC1)C1=CC=CC=C1	REAL300004861495	0	55	0.0	-75.65	403.21	9.66	-65.99
CC[N@@H+](C)C(C(=O)N1CCCC(N2C=C(C(=O)[O-])N=N2)CC1)C1=CC=CC=C1	REAL300004861495	1	55	0.0	-73.15	413.94	9.86	-63.29
C[N@@H+]1CCOC(C(=O)N2CCCC(N3C=C(C(=O)[O-])N=N3)CC2)C1	REAL300004861496	1	47	0.0	-73.52	348.61	6.00	-67.52
C[N@H+]1CCOC(C(=O)N2CCCC(N3C=C(C(=O)[O-])N=N3)CC2)C1	REAL300004861496	1	47	0.0	-74.71	350.71	6.08	-68.63
CC[NH+](CC)C(C(=O)N1CCCC(N2C=C(C(=O)[O-])N=N2)CC1)C1=CC=CC=C1	REAL300004861498	0	58	0.0	-81.07	418.40	10.21	-70.86
CC(C)C1=[NH+]C=CN1CC(=O)N1CCCC(N2C=C(C(=O)[O-])N=N2)CC1	REAL300004861508	1	50	0.0	-75.02	389.56	8.72	-66.30
O=C([O-])C1=CN(C2CCCN(C(=O)C3=CC=C(C[NH+]4CCCC4)C=C3)CC2)N=N1	REAL300004861519	0	56	0.0	-88.74	423.26	10.21	-78.53
C[NH+](C)CC1(C(=O)N2CCCC(N3C=C(C(=O)[O-])N=N3)CC2)CC1	REAL300004861528	0	49	0.0	-83.55	365.59	7.35	-76.20
C[NH+](C)CCCCC(=O)N1CCCC(N2C=C(C(=O)[O-])N=N2)CC1	REAL300004861534	0	51	0.0	-82.69	389.12	8.17	-74.52
CC(C)C(C(=O)N1CCCC(N2C=C(C(=O)[O-])N=N2)CC1)[NH+](C)C	REAL300004861542	0	51	0.0	-82.73	366.60	7.29	-75.44
CC1=C(C(=O)N2CCCC(N3C=C(C(=O)[O-])N=N3)CC2)C=NN1C1=CC=[NH+]C=C1	REAL300004861551	1	50	0.0	-85.44	403.54	7.68	-77.76
O=C([O-])C1=CN(C2CCCN(C(=O)C3=NOC(C[NH+]4CCCC4)=C3)CC2)N=N1	REAL300004861565	1	52	0.0	-84.41	405.42	8.50	-75.91
C[NH+](C)CCC1=CC=C(C(=O)N2CCCC(N3C=C(C(=O)[O-])N=N3)CC2)C=C1	REAL300004861566	0	55	0.0	-90.32	420.95	9.91	-80.41
CNC1=[NH+]C(C)=CC=C1C(=O)N1CCCC(N2C=C(C(=O)[O-])N=N2)CC1	REAL300004861576	1	48	0.0	-72.97	377.85	6.61	-66.36
CCC[N@H+](C)CC(=O)N1CCCC(N2C=C(C(=O)[O-])N=N2)CC1	REAL300004861584	0	48	0.0	-80.34	363.04	7.40	-72.94
CCC[N@@H+](C)CC(=O)N1CCCC(N2C=C(C(=O)[O-])N=N2)CC1	REAL300004861584	1	48	0.0	-80.28	362.99	7.40	-72.88
C[N@H+](CC(=O)N1CCCC(N2C=C(C(=O)[O-])N=N2)CC1)C1CCC1	REAL300004861605	0	49	0.0	-78.24	370.03	7.98	-70.26
C[N@@H+](CC(=O)N1CCCC(N2C=C(C(=O)[O-])N=N2)CC1)C1CCC1	REAL300004861605	1	49	0.0	-78.01	369.93	7.96	-70.05
CC(C(=O)N1CCCC(N2C=C(C(=O)[O-])N=N2)CC1)[NH+]1CCSCC1	REAL300004861626	1	50	0.0	-76.57	373.81	7.60	-68.97
C[N@H+](CC(=O)N1CCCC(N2C=C(C(=O)[O-])N=N2)CC1)CC(C)(C)C	REAL300004861628	0	54	0.0	-80.29	393.39	8.47	-71.82
C[N@@H+](CC(=O)N1CCCC(N2C=C(C(=O)[O-])N=N2)CC1)CC(C)(C)C	REAL300004861628	1	54	0.0	-80.23	393.88	8.55	-71.68
C[N@H+](CCC1=CC=CC=C1)CC(=O)N1CCCC(N2C=C(C(=O)[O-])N=N2)CC1	REAL300004861630	0	55	0.0	-83.93	422.94	10.43	-73.50
C[N@@H+](CCC1=CC=CC=C1)CC(=O)N1CCCC(N2C=C(C(=O)[O-])N=N2)CC1	REAL300004861630	1	55	0.0	-84.07	422.90	10.42	-73.65
COCCOCC[N@H+](C)CCC(=O)N1CCCC(N2C=C(C(=O)[O-])N=N2)CC1	REAL300004861631	0	59	0.0	-80.33	453.18	6.65	-73.68
COCCOCC[N@@H+](C)CCC(=O)N1CCCC(N2C=C(C(=O)[O-])N=N2)CC1	REAL300004861631	1	59	0.0	-84.29	451.93	6.67	-77.62
CC[C@@H](C(=O)N1CCCC(N2C=C(C(=O)[O-])N=N2)CC1)[NH+](C)C	REAL300004861634	0	48	0.0	-74.33	351.10	7.01	-67.32
C[N@@H+]1CCCC(O)(CC(=O)N2CCCC(N3C=C(C(=O)[O-])N=N3)CC2)C1	REAL300004861636	0	53	0.0	-73.36	384.27	6.13	-67.23
C[N@H+]1CCCC(O)(CC(=O)N2CCCC(N3C=C(C(=O)[O-])N=N3)CC2)C1	REAL300004861636	1	53	0.0	-79.69	381.46	6.25	-73.44
CCCCCC[N@H+](C)CC(=O)N1CCCC(N2C=C(C(=O)[O-])N=N2)CC1	REAL300004861656	0	57	0.0	-81.50	427.53	9.75	-71.75
CCCCCC[N@@H+](C)CC(=O)N1CCCC(N2C=C(C(=O)[O-])N=N2)CC1	REAL300004861656	1	57	0.0	-81.39	427.48	9.74	-71.65
O=C([O-])C1=CN(C2CCCN(C(=O)C34CCC[NH+]3CCC4)CC2)N=N1	REAL300004861667	0	50	0.0	-74.66	360.86	7.21	-67.45
O=C([O-])C1=CN(C2CCCN(C(=O)C3=CC4=C[NH+]=CN4C=C3)CC2)N=N1	REAL300004861675	1	44	0.0	-84.45	357.69	9.33	-75.12
C[N@H+](CC(=O)N1CCCC(N2C=C(C(=O)[O-])N=N2)CC1)C1CCSC1	REAL300004861686	0	50	0.0	-86.79	383.24	8.22	-78.57
C[N@@H+](CC(=O)N1CCCC(N2C=C(C(=O)[O-])N=N2)CC1)C1CCSC1	REAL300004861686	1	50	0.0	-84.32	383.04	8.23	-76.09
CC(C)[NH+]1CCN(CCC(=O)N2CCCC(N3C=C(C(=O)[O-])N=N3)CC2)CC1	REAL300004861703	0	60	0.0	-80.78	439.15	7.21	-73.57
CC(C)N1CC[NH+](CCC(=O)N2CCCC(N3C=C(C(=O)[O-])N=N3)CC2)CC1	REAL300004861703	1	60	0.0	-80.91	436.68	7.00	-73.91
O=C([O-])C1=CN(C2CCCN(C(=O)C3CCCC4CCC[N@@H+]43)CC2)N=N1	REAL300004861704	0	53	0.0	-68.44	389.79	8.75	-59.69
O=C([O-])C1=CN(C2CCCN(C(=O)C3CCCC4CCC[N@H+]43)CC2)N=N1	REAL300004861704	1	53	0.0	-75.97	375.73	8.08	-67.89
C[NH+](C)CCN1C=C(C(=O)N2CCCC(N3C=C(C(=O)[O-])N=N3)CC2)C=N1	REAL300004861706	0	52	0.0	-84.69	401.20	7.00	-77.69
CC(C(=O)N1CCCC(N2C=C(C(=O)[O-])N=N2)CC1)[N@@H+]1CCC2=CC=CC=C2C1	REAL300004861721	0	56	0.0	-78.37	415.84	10.19	-68.18
CC(C(=O)N1CCCC(N2C=C(C(=O)[O-])N=N2)CC1)[N@H+]1CCC2=CC=CC=C2C1	REAL300004861721	1	56	0.0	-79.44	415.81	10.25	-69.19
CCCC(C(=O)N1CCCC(N2C=C(C(=O)[O-])N=N2)CC1)[NH+](C)C	REAL300004861738	0	51	0.0	-81.78	372.44	7.76	-74.02
C[NH+](C)CCN1C=CC(C(=O)N2CCCC(N3C=C(C(=O)[O-])N=N3)CC2)=N1	REAL300004861752	0	52	0.0	-91.45	405.27	7.96	-83.49
C[NH+](C)CCN1N=CC=C1C(=O)N1CCCC(N2C=C(C(=O)[O-])N=N2)CC1	REAL300004861753	0	52	0.0	-77.97	397.32	7.15	-70.82
C[C@@H]1[C@H](C(=O)N2CCCC(N3C=C(C(=O)[O-])N=N3)CC2)CC[N@@H+]1C	REAL300004861756	0	49	0.0	-78.37	357.10	6.90	-71.47
C[C@@H]1[C@H](C(=O)N2CCCC(N3C=C(C(=O)[O-])N=N3)CC2)CC[N@H+]1C	REAL300004861756	1	49	0.0	-80.74	358.68	7.01	-73.73
CCC1=[NH+]C=CN1C(C)CC(=O)N1CCCC(N2C=C(C(=O)[O-])N=N2)CC1	REAL300004861758	1	53	0.0	-73.12	410.97	9.23	-63.89
CC[C@@H]1[C@@H](C(=O)N2CCCC(N3C=C(C(=O)[O-])N=N3)CC2)CC[N@@H+]1C	REAL300004861761	0	52	0.0	-81.78	377.57	7.51	-74.27
CC[C@@H]1[C@@H](C(=O)N2CCCC(N3C=C(C(=O)[O-])N=N3)CC2)CC[N@H+]1C	REAL300004861761	1	52	0.0	-81.33	384.47	7.84	-73.49
C[N@@H+]1CCCC1C1=CC(C(=O)N2CCCC(N3C=C(C(=O)[O-])N=N3)CC2)=NN1	REAL300004861763	1	53	0.0	-84.08	399.12	6.93	-77.15
C[N@H+]1CCCC1C1=CC(C(=O)N2CCCC(N3C=C(C(=O)[O-])N=N3)CC2)=NN1	REAL300004861763	1	53	0.0	-84.74	400.54	6.93	-77.81
C#CC[N@H+]1CCC[C@H]1C(=O)N1CCCC(N2C=C(C(=O)[O-])N=N2)CC1	REAL300004861764	1	48	0.0	-77.76	370.69	7.76	-70.00
C#CC[N@@H+]1CCC[C@H]1C(=O)N1CCCC(N2C=C(C(=O)[O-])N=N2)CC1	REAL300004861764	1	48	0.0	-75.63	373.80	8.06	-67.57
CC1C[N@H+](C)CC(C(=O)N2CCCC(N3C=C(C(=O)[O-])N=N3)CC2)O1	REAL300004861770	1	50	0.0	-93.53	378.41	6.95	-86.58
CC1C[N@@H+](C)CC(C(=O)N2CCCC(N3C=C(C(=O)[O-])N=N3)CC2)O1	REAL300004861770	1	50	0.0	-87.62	373.60	7.02	-80.60
O=C([O-])C1=CN(C2CCCN(C(=O)C3CCC[N@@H+]3CC3=CC=CC=N3)CC2)N=N1	REAL300004861776	1	55	0.0	-69.70	422.16	8.85	-60.85
O=C([O-])C1=CN(C2CCCN(C(=O)C3CCC[N@H+]3CC3=CC=CC=N3)CC2)N=N1	REAL300004861776	1	55	0.0	-76.14	417.31	8.26	-67.88
O=C([O-])C1=CN(C2CCCN(C(=O)C[NH+]3CCCC3)CC2)N=N1	REAL300004861778	0	46	0.0	-79.62	349.25	7.11	-72.51
CC1=[NH+]C=CN1CC(=O)N1CCCC(N2C=C(C(=O)[O-])N=N2)CC1	REAL300004861780	1	44	0.0	-76.83	353.22	7.59	-69.24
CC(C[NH+]1CCOCC1)C(=O)N1CCCC(N2C=C(C(=O)[O-])N=N2)CC1	REAL300004861782	0	53	0.0	-76.37	394.64	6.53	-69.84
CC1CC[NH+](CC(=O)N2CCCC(N3C=C(C(=O)[O-])N=N3)CC2)CC1	REAL300004861801	0	52	0.0	-80.80	386.36	8.45	-72.35
CC[N@@H+]1CCOC(C(=O)N2CCCC(N3C=C(C(=O)[O-])N=N3)CC2)C1	REAL300004861812	1	50	0.0	-86.26	376.93	6.93	-79.33
CC[N@H+]1CCOC(C(=O)N2CCCC(N3C=C(C(=O)[O-])N=N3)CC2)C1	REAL300004861812	1	50	0.0	-85.78	376.96	6.88	-78.90
O=C([O-])C1=CN(C2CCCN(C(=O)C3CC[N@@H+](C4CCCCC4)C3)CC2)N=N1	REAL300004861846	0	59	0.0	-75.95	430.23	9.93	-66.02
O=C([O-])C1=CN(C2CCCN(C(=O)C3CC[N@H+](C4CCCCC4)C3)CC2)N=N1	REAL300004861846	1	59	0.0	-76.65	429.52	9.83	-66.82
C[N@@H+]1CCCC1CCC(=O)N1CCCC(N2C=C(C(=O)[O-])N=N2)CC1	REAL300004861851	0	52	0.0	-83.30	387.35	8.40	-74.90
C[N@H+]1CCCC1CCC(=O)N1CCCC(N2C=C(C(=O)[O-])N=N2)CC1	REAL300004861851	1	52	0.0	-78.99	385.67	8.05	-70.94
O=C([O-])C1=CN(C2CCCN(C(=O)C34CCC[NH+](CCC3)C4)CC2)N=N1	REAL300004861863	0	53	0.0	-79.58	373.48	7.70	-71.88
C[N@@H+]1CC(O)CC1(C)C(=O)N1CCCC(N2C=C(C(=O)[O-])N=N2)CC1	REAL300004861865	0	50	0.0	-73.10	365.90	3.47	-69.63
C[N@H+]1CC(O)CC1(C)C(=O)N1CCCC(N2C=C(C(=O)[O-])N=N2)CC1	REAL300004861865	1	50	0.0	-73.81	359.07	2.89	-70.92
O=C([O-])C1=CN(C2CCCN(C(=O)C3CCC4CCCC[N@@H+]43)CC2)N=N1	REAL300004861866	0	53	0.0	-75.49	384.86	8.48	-67.01
O=C([O-])C1=CN(C2CCCN(C(=O)C3CCC4CCCC[N@H+]43)CC2)N=N1	REAL300004861866	1	53	0.0	-74.22	383.12	8.41	-65.81
CC(C)(C[NH+]1CCOCC1)C(=O)N1CCCC(N2C=C(C(=O)[O-])N=N2)CC1	REAL300004861873	0	56	0.0	-70.86	393.65	6.61	-64.25
CC[NH+](CC)CC(=O)N1CCCC(N2C=C(C(=O)[O-])N=N2)CC1	REAL300004861888	0	48	0.0	-78.83	360.10	7.34	-71.49
CC(C)[NH+]1CCC(C(=O)N2CCCC(N3C=C(C(=O)[O-])N=N3)CC2)CC1	REAL300004861890	0	55	0.0	-77.53	403.02	8.75	-68.78
O=C([O-])C1=CN(C2CCCN(C(=O)C34CC[NH+](CC3)C4)CC2)N=N1	REAL300004861969	0	47	0.0	-76.55	349.55	6.28	-70.27
CCC(C(=O)N1CCCC(N2C=C(C(=O)[O-])N=N2)CC1)[NH+](C)C	REAL300004861972	0	48	0.0	-72.12	355.06	7.06	-65.06
O=C([O-])C1=CN(C2CCCN(C(=O)C34CC[N@H+](C3)CCC4)CC2)N=N1	REAL300004861980	0	50	0.0	-82.00	359.40	6.88	-75.12
O=C([O-])C1=CN(C2CCCN(C(=O)C34CC[N@@H+](C3)CCC4)CC2)N=N1	REAL300004861980	1	50	0.0	-77.06	357.51	6.83	-70.23
CC1CCC(C)[NH+]1CC(=O)N1CCCC(N2C=C(C(=O)[O-])N=N2)CC1	REAL300004862024	0	52	0.0	-75.29	382.94	8.03	-67.26
C[NH+](C)CC1=CC=CC(C(=O)N2CCCC(N3C=C(C(=O)[O-])N=N3)CC2)=C1	REAL300004862025	0	52	0.0	-78.95	402.57	9.16	-69.79
C[NH+](C)C1(C(=O)N2CCCC(N3C=C(C(=O)[O-])N=N3)CC2)CCC1	REAL300004862059	0	49	0.0	-83.63	348.38	6.86	-76.77
C#CC[NH+]1CCC(C(=O)N2CCCC(N3C=C(C(=O)[O-])N=N3)CC2)CC1	REAL300004862082	0	51	0.0	-78.89	392.30	8.70	-70.19
CCC[N@@H+]1CCCCC1C(=O)N1CCCC(N2C=C(C(=O)[O-])N=N2)CC1	REAL300004862084	0	55	0.0	-69.18	404.30	8.94	-60.24
CCC[N@H+]1CCCCC1C(=O)N1CCCC(N2C=C(C(=O)[O-])N=N2)CC1	REAL300004862084	1	55	0.0	-75.18	393.19	8.30	-66.88
C[NH+](C)CC1=CC=CC=C1C(=O)N1CCCC(N2C=C(C(=O)[O-])N=N2)CC1	REAL300004862085	0	52	0.0	-65.90	390.62	9.26	-56.64
CC[NH+]1CCN(CCC(=O)N2CCCC(N3C=C(C(=O)[O-])N=N3)CC2)CC1	REAL300004862087	0	57	0.0	-82.25	421.91	6.66	-75.59
CCN1CC[NH+](CCC(=O)N2CCCC(N3C=C(C(=O)[O-])N=N3)CC2)CC1	REAL300004862087	1	57	0.0	-82.73	422.37	6.69	-76.04
CC(C)[N@H+](C)CC(=O)N1CCCC(N2C=C(C(=O)[O-])N=N2)CC1	REAL300004862088	0	48	0.0	-77.95	358.18	7.17	-70.78
CC(C)[N@@H+](C)CC(=O)N1CCCC(N2C=C(C(=O)[O-])N=N2)CC1	REAL300004862088	1	48	0.0	-77.42	358.23	7.18	-70.24
CC(C)C(C(=O)N1CCCC(N2C=C(C(=O)[O-])N=N2)CC1)[NH+]1CCCCC1	REAL300004862089	0	58	0.0	-74.22	409.36	9.42	-64.80
C[NH+](C)C(C(=O)N1CCCC(N2C=C(C(=O)[O-])N=N2)CC1)C1=CC=CC=C1	REAL300004862090	1	52	0.0	-69.97	396.73	9.29	-60.68
CC(C)C1=[NH+]C=CN1CCC(=O)N1CCCC(N2C=C(C(=O)[O-])N=N2)CC1	REAL300004862097	1	53	0.0	-74.59	409.23	9.17	-65.42
O=C([O-])C1=CN(C2CCCN(C(=O)C3CCC[N@@H+]3C3CCCC3)CC2)N=N1	REAL300004862103	0	56	0.0	-79.45	398.35	9.57	-69.88
O=C([O-])C1=CN(C2CCCN(C(=O)C3CCC[N@H+]3C3CCCC3)CC2)N=N1	REAL300004862103	1	56	0.0	-72.00	409.59	9.43	-62.57
CC[N@H+](CC(=O)N1CCCC(N2C=C(C(=O)[O-])N=N2)CC1)C1CC1	REAL300004862105	0	49	0.0	-75.55	373.74	8.00	-67.55
CC[N@@H+](CC(=O)N1CCCC(N2C=C(C(=O)[O-])N=N2)CC1)C1CC1	REAL300004862105	1	49	0.0	-76.01	371.39	7.93	-68.08
CC(C(=O)N1CCCC(N2C=C(C(=O)[O-])N=N2)CC1)[NH+]1CCCCCC1	REAL300004862127	0	55	0.0	-75.70	391.36	8.39	-67.31
C[N@@H+]1CCC[C@H]1C(=O)N1CCCC(N2C=C(C(=O)[O-])N=N2)CC1	REAL300004862130	0	46	0.0	-76.33	349.26	6.84	-69.49
C[N@H+]1CCC[C@H]1C(=O)N1CCCC(N2C=C(C(=O)[O-])N=N2)CC1	REAL300004862130	1	46	0.0	-76.29	343.64	6.53	-69.76
CC(C)(C)[NH2+]CC(=O)N1CCCC(N2C=C(C(=O)[O-])N=N2)CC1	REAL300004862195	0	48	0.0	-79.17	362.71	5.69	-73.48
CC[NH+](CC)CC1=CC=C(C(=O)N2CCCC(N3C=C(C(=O)[O-])N=N3)CC2)O1	REAL300004862197	0	55	0.0	-84.21	419.32	9.27	-74.94
O=C([O-])C1=CN(C2CCCN(C(=O)CCCC[NH+]3CCCC3)CC2)N=N1	REAL300004862198	0	55	0.0	-79.18	416.35	9.34	-69.84
C[N@H+](CC(=O)N1CCCC(N2C=C(C(=O)[O-])N=N2)CC1)CC1=CC=CC=C1	REAL300004862200	1	52	0.0	-85.10	400.49	9.58	-75.52
C[N@@H+](CC(=O)N1CCCC(N2C=C(C(=O)[O-])N=N2)CC1)CC1=CC=CC=C1	REAL300004862200	1	52	0.0	-84.80	400.50	9.58	-75.22
CC(C)[C@@H](C(=O)N1CCCC(N2C=C(C(=O)[O-])N=N2)CC1)[NH+](C)C	REAL300004862209	0	51	0.0	-79.09	363.04	7.01	-72.08
O=C([O-])C1=CN(C2CCCN(C(=O)C3=CN(C4=CC=[NH+]C=C4)N=C3)CC2)N=N1	REAL300004862228	1	47	0.0	-82.47	381.67	7.12	-75.35
C[NH+](C)CC1=CC(C(=O)N2CCCC(N3C=C(C(=O)[O-])N=N3)CC2)=NO1	REAL300004862248	1	48	0.0	-84.89	379.77	7.45	-77.44
CC(C)[N@@H+]1CCCC1C(=O)N1CCCC(N2C=C(C(=O)[O-])N=N2)CC1	REAL300004862261	0	52	0.0	-78.29	375.29	8.30	-69.99
CC(C)[N@H+]1CCCC1C(=O)N1CCCC(N2C=C(C(=O)[O-])N=N2)CC1	REAL300004862261	1	52	0.0	-74.83	364.46	7.35	-67.48
C[NH+]1CCC(OCC(=O)N2CCCC(N3C=C(C(=O)[O-])N=N3)CC2)CC1	REAL300004862280	0	53	0.0	-85.63	404.94	8.14	-77.49
CCC[N@@H+]1CCCC(C(=O)N2CCCC(N3C=C(C(=O)[O-])N=N3)CC2)C1	REAL300004862431	0	55	0.0	-79.68	405.60	8.81	-70.87
CCC[N@H+]1CCCC(C(=O)N2CCCC(N3C=C(C(=O)[O-])N=N3)CC2)C1	REAL300004862431	1	55	0.0	-72.96	397.95	8.91	-64.05
CC(C)C[N@@H+]1CCCC1C(=O)N1CCCC(N2C=C(C(=O)[O-])N=N2)CC1	REAL300004862458	0	55	0.0	-75.54	406.09	8.97	-66.57
CC(C)C[N@H+]1CCCC1C(=O)N1CCCC(N2C=C(C(=O)[O-])N=N2)CC1	REAL300004862458	1	55	0.0	-76.23	396.98	8.26	-67.97
O=C([O-])C1=CN(C2CCCN(C(=O)C[NH+]3CCC(CO)CC3)CC2)N=N1	REAL300004862459	0	53	0.0	-81.84	397.19	5.14	-76.70
CC(C)[N@@H+]1CCCC(C(=O)N2CCCC(N3C=C(C(=O)[O-])N=N3)CC2)C1	REAL300004862647	0	55	0.0	-75.28	403.60	8.71	-66.57
CC(C)[N@H+]1CCCC(C(=O)N2CCCC(N3C=C(C(=O)[O-])N=N3)CC2)C1	REAL300004862647	1	55	0.0	-72.21	393.07	8.67	-63.54
C[N@@H+]1CC(C(=O)N2CCCC(N3C=C(C(=O)[O-])N=N3)CC2)C(C(F)(F)F)C1	REAL300004862648	0	49	0.0	-87.23	371.22	7.52	-79.71
C[N@H+]1CC(C(=O)N2CCCC(N3C=C(C(=O)[O-])N=N3)CC2)C(C(F)(F)F)C1	REAL300004862648	1	49	0.0	-86.64	375.05	8.01	-78.63
CC1=C(C)[NH+]=C(CCC(=O)N2CCCC(N3C=C(C(=O)[O-])N=N3)CC2)N1	REAL300004862671	1	50	0.0	-75.39	394.00	7.30	-68.09
C[NH+](C)CCC1=CC=CC(C(=O)N2CCCC(N3C=C(C(=O)[O-])N=N3)CC2)=C1	REAL300004863078	0	55	0.0	-84.36	420.35	9.88	-74.48
C[NH+](C)[C@H]1C[C@H](C(=O)N2CCCC(N3C=C(C(=O)[O-])N=N3)CC2)C1	REAL300004863205	0	49	0.0	-79.16	375.18	7.78	-71.38
C[NH+](C)[C@H]1CC[C@@H](C(=O)N2CCCC(N3C=C(C(=O)[O-])N=N3)CC2)CC1	REAL300004863209	0	55	0.0	-65.75	391.60	8.43	-57.32
CC(C)C[N@@H+]1CCCC(C(=O)N2CCCC(N3C=C(C(=O)[O-])N=N3)CC2)C1	REAL300004863265	0	58	0.0	-74.09	425.34	9.60	-64.49
CC(C)C[N@H+]1CCCC(C(=O)N2CCCC(N3C=C(C(=O)[O-])N=N3)CC2)C1	REAL300004863265	1	58	0.0	-74.09	425.34	9.60	-64.49
CC[N@@H+]1CCCC(C(=O)N2CCCC(N3C=C(C(=O)[O-])N=N3)CC2)C1	REAL300004863266	0	52	0.0	-72.57	376.40	8.15	-64.42
CC[N@H+]1CCCC(C(=O)N2CCCC(N3C=C(C(=O)[O-])N=N3)CC2)C1	REAL300004863266	1	52	0.0	-72.57	376.40	8.15	-64.42
C[N@@H+]1CCCC(C(=O)N2CCCC(N3C=C(C(=O)[O-])N=N3)CC2)C1	REAL300004863271	0	49	0.0	-78.63	369.30	7.54	-71.09
C[N@H+]1CCCC(C(=O)N2CCCC(N3C=C(C(=O)[O-])N=N3)CC2)C1	REAL300004863271	1	49	0.0	-78.63	369.30	7.54	-71.09
CN(C)CC1=CC=C(C(=O)N2CCCC(N3C=C(C(=O)[O-])N=N3)CC2)O1	REAL300004863273	0	49	0.0	-87.71	385.41	7.86	-79.85
C[NH+](C)CC1=CC=C(C(=O)N2CCCC(N3C=C(C(=O)[O-])N=N3)CC2)O1	REAL300004863273	1	49	0.0	-87.71	385.41	7.86	-79.85
C[N@@H+]1CCCC(C(C)(C)C(=O)N2CCCC(N3C=C(C(=O)[O-])N=N3)CC2)C1	REAL300004863279	0	58	0.0	-80.54	395.40	8.07	-72.47
C[N@H+]1CCCC(C(C)(C)C(=O)N2CCCC(N3C=C(C(=O)[O-])N=N3)CC2)C1	REAL300004863279	1	58	0.0	-80.54	395.40	8.07	-72.47
O=C([O-])C1=CN(C2CCCN(C(=O)C34CC(C3)C[N@@H+]4C3CC3)CC2)N=N1	REAL300004863282	0	51	0.0	-76.32	380.99	8.27	-68.05
O=C([O-])C(NC(=O)C1CC[NH+](C2CC2)CC1)C1=CSC(Br)=C1	REAL300004864171	0	41	0.0	-67.49	358.74	8.72	-58.77
CC1=[NH+]C=C2CCC(C(=O)NC(C(=O)[O-])C3=CSC(Br)=C3)CN12	REAL300004864189	1	39	0.0	-58.78	353.22	8.40	-50.38
C[NH+](C)CC(=O)NC(C(=O)[O-])C1=CSC(Br)=C1	REAL300004864222	0	30	0.0	-57.33	284.64	5.72	-51.61
CC(C(=O)NC(C(=O)[O-])C1=CSC(Br)=C1)N1CC[NH+](C)CC1	REAL300004864223	1	42	0.0	-66.35	357.61	5.54	-60.81
C[N@@H+]1CCCC[C@H]1C(=O)NC(C(=O)[O-])C1=CSC(Br)=C1	REAL300004864246	1	37	0.0	-51.93	326.83	7.26	-44.67
C[N@H+]1CCCC[C@H]1C(=O)NC(C(=O)[O-])C1=CSC(Br)=C1	REAL300004864246	1	37	0.0	-55.32	317.53	7.08	-48.24
C[NH+]1CCC(C(=O)NC(C(=O)[O-])C2=CSC(Br)=C2)CC1	REAL300004864271	0	37	0.0	-68.37	328.88	7.35	-61.02
O=C([O-])C(NC(=O)C1=CN2C=[NH+]C=C2C=C1)C1=CSC(Br)=C1	REAL300004864290	0	32	0.0	-67.33	315.04	9.16	-58.17
C[N@@H+]1CCCC1C(=O)NC(C(=O)[O-])C1=CSC(Br)=C1	REAL300004864315	1	34	0.0	-55.11	310.33	6.66	-48.45
C[N@H+]1CCCC1C(=O)NC(C(=O)[O-])C1=CSC(Br)=C1	REAL300004864315	1	34	0.0	-53.24	310.76	6.69	-46.55
C[NH+]1CCC(C(=O)NC(C(=O)[O-])C2=CSC(Br)=C2)CC1	REAL300004864344	0	37	0.0	-68.37	328.88	7.35	-61.02
CC1=[NH+]C=CN1CCCC(=O)NC(C(=O)[O-])C1=CSC(Br)=C1	REAL300004864366	1	38	0.0	-64.21	355.84	8.54	-55.67
C[C@@H](C(=O)NC(C(=O)[O-])C1=CSC(Br)=C1)[NH+](C)C	REAL300004864369	0	33	0.0	-54.27	302.53	6.13	-48.14
C[N@@H+]1CCC[C@@H]1C(=O)NC(C(=O)[O-])C1=CSC(Br)=C1	REAL300004864370	1	34	0.0	-53.83	304.85	6.21	-47.62
C[N@H+]1CCC[C@@H]1C(=O)NC(C(=O)[O-])C1=CSC(Br)=C1	REAL300004864370	1	34	0.0	-54.38	310.95	6.79	-47.59
C[C@H](C(=O)NC(C(=O)[O-])C1=CSC(Br)=C1)[NH+](C)C	REAL300004864373	0	33	0.0	-55.13	303.05	6.05	-49.08
CCC(C(=O)NC(C(=O)[O-])C1=CSC(Br)=C1)[NH+](CC)CC	REAL300004864422	0	42	0.0	-52.26	347.23	7.73	-44.53
C[NH+](C)CC1=CC=C(C(=O)NC(C(=O)[O-])C2=CSC(Br)=C2)C=N1	REAL300004864431	0	39	0.0	-74.17	358.82	7.28	-66.89
C[N@@H+]1CCOC(C(=O)NC(C(=O)[O-])C2=CSC(Br)=C2)C1	REAL300004864433	1	35	0.0	-64.66	314.88	6.01	-58.65
C[N@H+]1CCOC(C(=O)NC(C(=O)[O-])C2=CSC(Br)=C2)C1	REAL300004864433	1	35	0.0	-64.92	315.16	5.93	-58.99
CC(C)C1=[NH+]C=CN1CC(=O)NC(C(=O)[O-])C1=CSC(Br)=C1	REAL300004864439	1	38	0.0	-54.06	350.28	8.46	-45.60
C[NH+](C)CC1(C(=O)NC(C(=O)[O-])C2=CSC(Br)=C2)CC1	REAL300004864446	0	37	0.0	-50.12	337.77	7.40	-42.72
C[NH+](C)CCCCC(=O)NC(C(=O)[O-])C1=CSC(Br)=C1	REAL300004864450	0	39	0.0	-70.31	350.25	7.79	-62.52
CNC1=[NH+]C(C)=CC=C1C(=O)NC(C(=O)[O-])C1=CSC(Br)=C1	REAL300004864471	1	36	0.0	-55.33	333.93	6.79	-48.54
CCC[N@H+](C)CC(=O)NC(C(=O)[O-])C1=CSC(Br)=C1	REAL300004864474	0	36	0.0	-55.97	323.86	7.13	-48.84
CCC[N@@H+](C)CC(=O)NC(C(=O)[O-])C1=CSC(Br)=C1	REAL300004864474	1	36	0.0	-56.61	324.11	7.06	-49.55
C[N@H+](CC(=O)NC(C(=O)[O-])C1=CSC(Br)=C1)C1CCC1	REAL300004864484	0	37	0.0	-54.65	331.09	7.62	-47.03
C[N@@H+](CC(=O)NC(C(=O)[O-])C1=CSC(Br)=C1)C1CCC1	REAL300004864484	1	37	0.0	-54.26	330.99	7.63	-46.63
C[N@H+](CC(=O)NC(C(=O)[O-])C1=CSC(Br)=C1)CC(C)(C)C	REAL300004864496	0	42	0.0	-54.93	353.90	8.17	-46.76
C[N@@H+](CC(=O)NC(C(=O)[O-])C1=CSC(Br)=C1)CC(C)(C)C	REAL300004864496	1	42	0.0	-55.01	354.77	8.28	-46.73
CC[C@@H](C(=O)NC(C(=O)[O-])C1=CSC(Br)=C1)[NH+](C)C	REAL300004864498	0	36	0.0	-52.70	315.29	6.68	-46.02
C[N@@H+]1CCCC(O)(CC(=O)NC(C(=O)[O-])C2=CSC(Br)=C2)C1	REAL300004864500	0	41	0.0	-63.74	351.72	6.10	-57.64
C[N@H+]1CCCC(O)(CC(=O)NC(C(=O)[O-])C2=CSC(Br)=C2)C1	REAL300004864500	1	41	0.0	-55.19	354.92	6.06	-49.13
CCCCCC[N@H+](C)CC(=O)NC(C(=O)[O-])C1=CSC(Br)=C1	REAL300004864511	0	45	0.0	-57.03	388.36	9.47	-47.56
CCCCCC[N@@H+](C)CC(=O)NC(C(=O)[O-])C1=CSC(Br)=C1	REAL300004864511	1	45	0.0	-56.63	387.99	9.46	-47.17
O=C([O-])C(NC(=O)C1=CC2=C[NH+]=CN2C=C1)C1=CSC(Br)=C1	REAL300004864519	1	32	0.0	-73.93	315.07	9.24	-64.69
C[N@H+](CC(=O)NC(C(=O)[O-])C1=CSC(Br)=C1)C1CCSC1	REAL300004864523	0	38	0.0	-60.25	344.07	7.90	-52.35
C[N@@H+](CC(=O)NC(C(=O)[O-])C1=CSC(Br)=C1)C1CCSC1	REAL300004864523	1	38	0.0	-60.16	344.21	7.87	-52.29
O=C([O-])C(NC(=O)C1CCCC2CCC[N@@H+]21)C1=CSC(Br)=C1	REAL300004864535	0	41	0.0	-51.09	349.43	8.51	-42.58
O=C([O-])C(NC(=O)C1CCCC2CCC[N@H+]21)C1=CSC(Br)=C1	REAL300004864535	1	41	0.0	-49.70	349.02	8.57	-41.13
C[C@@H]1[C@H](C(=O)NC(C(=O)[O-])C2=CSC(Br)=C2)CC[N@@H+]1C	REAL300004864553	0	37	0.0	-66.14	321.79	6.91	-59.23
C[C@@H]1[C@H](C(=O)NC(C(=O)[O-])C2=CSC(Br)=C2)CC[N@H+]1C	REAL300004864553	1	37	0.0	-67.67	327.71	6.91	-60.76
CC[C@@H]1[C@@H](C(=O)NC(C(=O)[O-])C2=CSC(Br)=C2)CC[N@@H+]1C	REAL300004864555	0	40	0.0	-66.69	341.30	7.37	-59.32
CC[C@@H]1[C@@H](C(=O)NC(C(=O)[O-])C2=CSC(Br)=C2)CC[N@H+]1C	REAL300004864555	1	40	0.0	-63.06	347.17	7.70	-55.36
CC1C[N@H+](C)CC(C(=O)NC(C(=O)[O-])C2=CSC(Br)=C2)O1	REAL300004864559	1	38	0.0	-70.47	343.19	6.91	-63.56
CC1C[N@@H+](C)CC(C(=O)NC(C(=O)[O-])C2=CSC(Br)=C2)O1	REAL300004864559	1	38	0.0	-68.38	336.16	6.83	-61.55
O=C([O-])C(NC(=O)C[NH+]1CCCC1)C1=CSC(Br)=C1	REAL300004864564	1	34	0.0	-55.98	310.11	6.85	-49.13
CC1=[NH+]C=CN1CC(=O)NC(C(=O)[O-])C1=CSC(Br)=C1	REAL300004864566	1	32	0.0	-55.83	314.06	7.33	-48.50
CC(C[NH+]1CCOCC1)C(=O)NC(C(=O)[O-])C1=CSC(Br)=C1	REAL300004864568	0	41	0.0	-63.92	356.18	6.37	-57.55
CC1CC[NH+](CC(=O)NC(C(=O)[O-])C2=CSC(Br)=C2)CC1	REAL300004864585	0	40	0.0	-56.75	347.84	8.16	-48.59
CC[N@@H+]1CCOC(C(=O)NC(C(=O)[O-])C2=CSC(Br)=C2)C1	REAL300004864591	1	38	0.0	-67.30	339.78	6.83	-60.47
CC[N@H+]1CCOC(C(=O)NC(C(=O)[O-])C2=CSC(Br)=C2)C1	REAL300004864591	1	38	0.0	-63.79	333.01	6.56	-57.23
C[N@@H+]1CCCC1CCC(=O)NC(C(=O)[O-])C1=CSC(Br)=C1	REAL300004864610	0	40	0.0	-64.77	348.20	8.05	-56.72
C[N@H+]1CCCC1CCC(=O)NC(C(=O)[O-])C1=CSC(Br)=C1	REAL300004864610	1	40	0.0	-64.15	346.80	7.66	-56.49
O=C([O-])C(NC(=O)C1CCC2CCCC[N@@H+]21)C1=CSC(Br)=C1	REAL300004864618	0	41	0.0	-53.75	352.77	8.57	-45.18
O=C([O-])C(NC(=O)C1CCC2CCCC[N@H+]21)C1=CSC(Br)=C1	REAL300004864618	1	41	0.0	-56.32	345.61	8.13	-48.19
CC[NH+](CC)CC(=O)NC(C(=O)[O-])C1=CSC(Br)=C1	REAL300004864626	0	36	0.0	-55.04	320.98	7.01	-48.03
CC(C)[NH+]1CCC(C(=O)NC(C(=O)[O-])C2=CSC(Br)=C2)CC1	REAL300004864628	0	43	0.0	-67.08	359.88	8.33	-58.75
O=C([O-])C(NC(=O)C12CC[NH+](CC1)C2)C1=CSC(Br)=C1	REAL300004864669	0	35	0.0	-67.23	316.51	6.15	-61.08
CCC(C(=O)NC(C(=O)[O-])C1=CSC(Br)=C1)[NH+](C)C	REAL300004864672	0	36	0.0	-52.76	315.60	6.60	-46.16
O=C([O-])C(NC(=O)C12CC[N@H+](C1)CCC2)C1=CSC(Br)=C1	REAL300004864677	0	38	0.0	-66.67	326.44	6.90	-59.77
O=C([O-])C(NC(=O)C12CC[N@@H+](C1)CCC2)C1=CSC(Br)=C1	REAL300004864677	1	38	0.0	-65.33	326.21	6.92	-58.41
CC1CCC(C)[NH+]1CC(=O)NC(C(=O)[O-])C1=CSC(Br)=C1	REAL300004864701	0	40	0.0	-53.12	341.43	7.71	-45.41
C[NH+](C)CC1=CC=CC(C(=O)NC(C(=O)[O-])C2=CSC(Br)=C2)=C1	REAL300004864702	0	40	0.0	-73.47	363.07	9.14	-64.33
C#CC[NH+]1CCC(C(=O)NC(C(=O)[O-])C2=CSC(Br)=C2)CC1	REAL300004864731	0	39	0.0	-70.13	353.89	8.53	-61.60
CC(C)[N@H+](C)CC(=O)NC(C(=O)[O-])C1=CSC(Br)=C1	REAL300004864732	0	36	0.0	-54.10	319.05	6.91	-47.19
CC(C)[N@@H+](C)CC(=O)NC(C(=O)[O-])C1=CSC(Br)=C1	REAL300004864732	1	36	0.0	-53.43	319.06	6.91	-46.52
CC[N@H+](CC(=O)NC(C(=O)[O-])C1=CSC(Br)=C1)C1CC1	REAL300004864740	0	37	0.0	-52.78	333.22	7.75	-45.03
CC[N@@H+](CC(=O)NC(C(=O)[O-])C1=CSC(Br)=C1)C1CC1	REAL300004864740	1	37	0.0	-54.74	326.03	7.63	-47.11
CC(C(=O)NC(C(=O)[O-])C1=CSC(Br)=C1)[NH+]1CCCCCC1	REAL300004864753	0	43	0.0	-54.29	348.77	8.39	-45.90
C[N@@H+]1CCC[C@H]1C(=O)NC(C(=O)[O-])C1=CSC(Br)=C1	REAL300004864755	1	34	0.0	-53.88	310.55	6.61	-47.27
C[N@H+]1CCC[C@H]1C(=O)NC(C(=O)[O-])C1=CSC(Br)=C1	REAL300004864755	1	34	0.0	-53.86	304.91	6.21	-47.65
CC(C)(C)[NH2+]CC(=O)NC(C(=O)[O-])C1=CSC(Br)=C1	REAL300004864789	0	36	0.0	-54.91	323.83	5.37	-49.54
O=C([O-])C(NC(=O)CCCC[NH+]1CCCC1)C1=CSC(Br)=C1	REAL300004864790	0	43	0.0	-68.43	376.20	8.95	-59.48
C[N@H+](CC(=O)NC(C(=O)[O-])C1=CSC(Br)=C1)CC1=CC=CC=C1	REAL300004864792	1	40	0.0	-59.38	361.29	9.31	-50.07
C[N@@H+](CC(=O)NC(C(=O)[O-])C1=CSC(Br)=C1)CC1=CC=CC=C1	REAL300004864792	1	40	0.0	-59.16	361.29	9.31	-49.85
C[NH+](C)CC1=CC(C(=O)NC(C(=O)[O-])C2=CSC(Br)=C2)=NO1	REAL300004864816	1	36	0.0	-75.26	343.40	6.72	-68.54
CC(C)[N@@H+]1CCCC1C(=O)NC(C(=O)[O-])C1=CSC(Br)=C1	REAL300004864823	0	40	0.0	-52.81	329.47	7.47	-45.34
CC(C)[N@H+]1CCCC1C(=O)NC(C(=O)[O-])C1=CSC(Br)=C1	REAL300004864823	1	40	0.0	-57.57	337.31	7.90	-49.67
C[NH+]1CCC(OCC(=O)NC(C(=O)[O-])C2=CSC(Br)=C2)CC1	REAL300004864833	0	41	0.0	-75.21	364.82	7.74	-67.47
CCC[N@@H+]1CCCC(C(=O)NC(C(=O)[O-])C2=CSC(Br)=C2)C1	REAL300004864906	0	43	0.0	-55.00	362.37	8.87	-46.13
CCC[N@H+]1CCCC(C(=O)NC(C(=O)[O-])C2=CSC(Br)=C2)C1	REAL300004864906	1	43	0.0	-53.57	362.37	8.88	-44.69
O=C([O-])C(NC(=O)C[NH+]1CCC(CO)CC1)C1=CSC(Br)=C1	REAL300004864917	1	41	0.0	-56.72	358.42	4.90	-51.82
CC(C)[N@@H+]1CCCC(C(=O)NC(C(=O)[O-])C2=CSC(Br)=C2)C1	REAL300004865004	0	43	0.0	-61.27	363.52	8.50	-52.77
CC(C)[N@H+]1CCCC(C(=O)NC(C(=O)[O-])C2=CSC(Br)=C2)C1	REAL300004865004	1	43	0.0	-61.76	363.74	8.45	-53.31
CC1=C(C)[NH+]=C(CCC(=O)NC(C(=O)[O-])C2=CSC(Br)=C2)N1	REAL300004865017	1	38	0.0	-58.30	355.12	6.93	-51.37
C[NH+](C)[C@H]1C[C@H](C(=O)NC(C(=O)[O-])C2=CSC(Br)=C2)C1	REAL300004865285	0	37	0.0	-67.55	334.45	7.37	-60.18
C[NH+](C)[C@H]1CC[C@@H](C(=O)NC(C(=O)[O-])C2=CSC(Br)=C2)CC1	REAL300004865289	0	43	0.0	-52.82	354.52	8.34	-44.48
CC1=[NH+]C=C2C=CC(C(=O)NC(C(=O)[O-])C3=CSC(Br)=C3)=CN12	REAL300004865291	0	35	0.0	-63.53	336.47	8.94	-54.59
CC[N@@H+]1CCCC(C(=O)NC(C(=O)[O-])C2=CSC(Br)=C2)C1	REAL300004865320	0	40	0.0	-62.94	347.10	7.93	-55.01
CC[N@H+]1CCCC(C(=O)NC(C(=O)[O-])C2=CSC(Br)=C2)C1	REAL300004865320	1	40	0.0	-60.77	346.89	7.98	-52.79
C[N@@H+]1CCCC(C(=O)NC(C(=O)[O-])C2=CSC(Br)=C2)C1	REAL300004865325	0	37	0.0	-53.50	323.20	7.47	-46.03
C[N@H+]1CCCC(C(=O)NC(C(=O)[O-])C2=CSC(Br)=C2)C1	REAL300004865325	1	37	0.0	-64.96	329.20	7.33	-57.63
C[NH+](C)CC1=CC=C(C(=O)NC(C(=O)[O-])C2=CSC(Br)=C2)O1	REAL300004865327	1	37	0.0	-74.15	347.77	7.41	-66.74
O=C([O-])C(NC(=O)C12CC(C1)C[N@@H+]2C1CC1)C1=CSC(Br)=C1	REAL300004865334	1	39	0.0	-61.69	335.40	8.12	-53.57
O=C([O-])C(NC(=O)C12CC(C1)C[N@H+]2C1CC1)C1=CSC(Br)=C1	REAL300004865334	1	39	0.0	-59.88	348.68	8.43	-51.45
CC1=CC=C(Br)C=C1CCNC(=O)C[N@@H+]1CCCC(C(=O)[O-])C1	REAL300004865411	0	46	0.0	-51.24	370.00	9.32	-41.92
CC1=CC=C(Br)C=C1CCNC(=O)C[N@H+]1CCCC(C(=O)[O-])C1	REAL300004865411	1	46	0.0	-51.11	374.88	9.27	-41.84
O=C([O-])C1CCC[N@H+](CC(=O)N[C@@H]2CCCC3=CC=CC=C32)C1	REAL300004865504	0	47	0.0	-48.14	343.89	9.24	-38.90
O=C([O-])C1CCC[N@@H+](CC(=O)N[C@@H]2CCCC3=CC=CC=C32)C1	REAL300004865504	1	47	0.0	-48.30	349.83	9.09	-39.21
C[N@@H+]1CC2CCC(NC(=O)C3=CC=C(C(=O)[O-])C=C3)CC2C1	REAL300004865542	0	44	0.0	-78.13	339.35	8.24	-69.89
C[N@H+]1CC2CCC(NC(=O)C3=CC=C(C(=O)[O-])C=C3)CC2C1	REAL300004865542	1	44	0.0	-78.40	339.34	8.25	-70.15
C[N@@H+]1CC2CCC(NC(=O)C3=CC=CC(OCC(=O)[O-])=C3)CC2C1	REAL300004865543	0	48	0.0	-88.82	366.65	8.76	-80.06
C[N@H+]1CC2CCC(NC(=O)C3=CC=CC(OCC(=O)[O-])=C3)CC2C1	REAL300004865543	1	48	0.0	-85.53	370.27	8.51	-77.02
C[N@@H+]1CC2CCC(NC(=O)C3=CC=CC(C(=O)[O-])=C3)CC2C1	REAL300004865544	0	44	0.0	-88.44	339.37	8.26	-80.18
C[N@H+]1CC2CCC(NC(=O)C3=CC=CC(C(=O)[O-])=C3)CC2C1	REAL300004865544	1	44	0.0	-89.02	339.19	8.23	-80.79
C[N@@H+]1CC2CCC(NC(=O)C3=CC=C(C(=O)[O-])S3)CC2C1	REAL300004865545	0	41	0.0	-72.13	333.46	7.39	-64.74
C[N@H+]1CC2CCC(NC(=O)C3=CC=C(C(=O)[O-])S3)CC2C1	REAL300004865545	1	41	0.0	-72.06	333.63	7.39	-64.67
C[N@@H+]1CC2CCC(NC(=O)C3=CC=CC(C(=O)[O-])=N3)CC2C1	REAL300004865546	0	43	0.0	-68.93	337.31	6.51	-62.42
C[N@H+]1CC2CCC(NC(=O)C3=CC=CC(C(=O)[O-])=N3)CC2C1	REAL300004865546	1	43	0.0	-68.75	337.33	6.50	-62.25
CC(SC1=CC=CC=C1C(=O)NC1CCC2C[N@H+](C)CC2C1)C(=O)[O-]	REAL300004865547	0	51	0.0	-85.30	394.21	10.10	-75.20
CC(SC1=CC=CC=C1C(=O)NC1CCC2C[N@@H+](C)CC2C1)C(=O)[O-]	REAL300004865547	1	51	0.0	-91.31	388.13	10.23	-81.08
CCOC1=CC(C(=O)NC2CCC3C[N@H+](C)CC3C2)=CC=C1OCC(=O)[O-]	REAL300004865548	0	55	0.0	-83.14	421.26	9.19	-73.95
CCOC1=CC(C(=O)NC2CCC3C[N@@H+](C)CC3C2)=CC=C1OCC(=O)[O-]	REAL300004865548	1	55	0.0	-82.84	421.43	9.22	-73.62
C[N@@H+]1CC2CCC(NC(=O)CCC3=CC=C(C(=O)[O-])C=C3)CC2C1	REAL300004865549	0	50	0.0	-81.53	385.43	9.74	-71.79
C[N@H+]1CC2CCC(NC(=O)CCC3=CC=C(C(=O)[O-])C=C3)CC2C1	REAL300004865549	1	50	0.0	-81.72	381.64	9.96	-71.76
C[N@@H+]1CC2CCC(NC(=O)C3=CC=NC(C(=O)[O-])=C3)CC2C1	REAL300004865550	0	43	0.0	-90.20	335.45	6.48	-83.72
C[N@H+]1CC2CCC(NC(=O)C3=CC=NC(C(=O)[O-])=C3)CC2C1	REAL300004865550	1	43	0.0	-90.71	335.27	6.46	-84.25
C[N@@H+]1CC2CCC(NC(=O)C=CC3=CC=C(C(=O)[O-])C=C3)CC2C1	REAL300004865551	0	48	0.0	-81.40	373.88	9.44	-71.96
C[N@H+]1CC2CCC(NC(=O)C=CC3=CC=C(C(=O)[O-])C=C3)CC2C1	REAL300004865551	1	48	0.0	-81.72	373.71	9.42	-72.30
C[N@@H+]1CC2CCC(NC(=O)CNS(=O)(=O)C3=CC=C(C(=O)[O-])C=C3)CC2C1	REAL300004865552	0	52	0.0	-80.11	418.09	4.64	-75.47
C[N@H+]1CC2CCC(NC(=O)CNS(=O)(=O)C3=CC=C(C(=O)[O-])C=C3)CC2C1	REAL300004865552	1	52	0.0	-79.49	418.02	4.64	-74.85
C[N@@H+]1CC2CCC(NC(=O)C3=CC(C(=O)[O-])=CC([N+](=O)[O-])=C3)CC2C1	REAL300004865553	0	46	0.0	-80.39	363.63	9.14	-71.25
C[N@H+]1CC2CCC(NC(=O)C3=CC(C(=O)[O-])=CC([N+](=O)[O-])=C3)CC2C1	REAL300004865553	1	46	0.0	-77.95	367.36	8.89	-69.06
C[N@@H+]1CC2CCC(NC(=O)C3=CC(C(=O)[O-])=CC([N+](=O)[O-])=C3)CC2C1	REAL300004865554	0	46	0.0	-80.39	363.63	9.14	-71.25
C[N@H+]1CC2CCC(NC(=O)C3=CC(C(=O)[O-])=CC([N+](=O)[O-])=C3)CC2C1	REAL300004865554	1	46	0.0	-77.95	367.36	8.89	-69.06
CC1=C(C(=O)[O-])C=NN1C1=CC=C(C(=O)NC2CCC3C[N@@H+](C)CC3C2)C=C1	REAL300004865555	0	54	0.0	-81.41	414.32	9.82	-71.59
CC1=C(C(=O)[O-])C=NN1C1=CC=C(C(=O)NC2CCC3C[N@H+](C)CC3C2)C=C1	REAL300004865555	1	54	0.0	-81.65	414.35	9.82	-71.83
C[N@@H+]1CC2CCC(NC(=O)C3=CC(C(=O)[O-])=NN3C3=CC=CC=C3)CC2C1	REAL300004865556	0	51	0.0	-80.44	397.35	9.24	-71.20
C[N@H+]1CC2CCC(NC(=O)C3=CC(C(=O)[O-])=NN3C3=CC=CC=C3)CC2C1	REAL300004865556	1	51	0.0	-76.85	393.25	9.48	-67.37
C[N@@H+]1CC2CCC(NC(=O)CCC3=CC=CC=C3C(=O)[O-])CC2C1	REAL300004865557	0	50	0.0	-76.68	376.83	9.45	-67.23
C[N@H+]1CC2CCC(NC(=O)CCC3=CC=CC=C3C(=O)[O-])CC2C1	REAL300004865557	1	50	0.0	-75.70	372.39	9.68	-66.02
CC1=CC(C(=O)NC2CCC3C[N@@H+](C)CC3C2)=CC(C)=C1OCC(=O)[O-]	REAL300004865558	0	54	0.0	-79.99	414.24	10.07	-69.92
CC1=CC(C(=O)NC2CCC3C[N@H+](C)CC3C2)=CC(C)=C1OCC(=O)[O-]	REAL300004865558	1	54	0.0	-80.91	410.26	10.30	-70.61
C[N@@H+]1CC2CCC(NC(=O)CC3=CC=CC(C(=O)[O-])=C3)CC2C1	REAL300004865559	0	47	0.0	-86.11	364.04	8.90	-77.21
C[N@H+]1CC2CCC(NC(=O)CC3=CC=CC(C(=O)[O-])=C3)CC2C1	REAL300004865559	1	47	0.0	-86.87	363.86	8.88	-77.99
C[N@@H+]1CC2CCC(NC(=O)C3CCCC(C(=O)[O-])C3)CC2C1	REAL300004865560	0	50	0.0	-88.12	358.80	8.31	-79.81
C[N@H+]1CC2CCC(NC(=O)C3CCCC(C(=O)[O-])C3)CC2C1	REAL300004865560	1	50	0.0	-91.57	354.65	8.54	-83.03
C[N@@H+]1CC2CCC(NC(=O)C3=CC=C(C(=O)[O-])N=C3)CC2C1	REAL300004865561	0	43	0.0	-77.97	335.23	6.46	-71.51
C[N@H+]1CC2CCC(NC(=O)C3=CC=C(C(=O)[O-])N=C3)CC2C1	REAL300004865561	1	43	0.0	-76.73	331.03	6.69	-70.04
C[N@@H+]1CC2CCC(NC(=O)C3=CC=C(C(=O)[O-])C=N3)CC2C1	REAL300004865562	0	43	0.0	-69.62	336.61	6.49	-63.13
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CC(C)[N@H+]1CCCC(C(=O)NC2CCC3(CC3C(=O)[O-])CC2)C1	REAL300004870757	1	53	0.0	-74.29	384.45	9.32	-64.97
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CC1=C(C)[NH+]=C(CCC(=O)NC2CCC3(CC3C(=O)[O-])CC2)N1	REAL300004870782	1	48	0.0	-64.81	372.36	7.71	-57.10
C[NH+](C)CCC1=CC=CC(C(=O)NC2CCC3(CC3C(=O)[O-])CC2)=C1	REAL300004871287	0	53	0.0	-78.57	406.21	10.85	-67.72
C[NH+](C)CCOC1=CC=C(C(=O)NC2CCC3(CC3C(=O)[O-])CC2)C=C1	REAL300004871295	0	54	0.0	-87.42	413.50	9.82	-77.60
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CC1CN(CC2=CC=C(C(=O)NC3CCC4(CC4C(=O)[O-])CC3)C=C2)CCO1	REAL300004871398	0	58	0.0	-84.38	431.06	10.19	-74.19
CC1C[N@H+](CC2=CC=C(C(=O)NC3CCC4(CC4C(=O)[O-])CC3)C=C2)CCO1	REAL300004871398	1	58	0.0	-81.01	427.70	10.09	-70.92
CC1C[N@@H+](CC2=CC=C(C(=O)NC3CCC4(CC4C(=O)[O-])CC3)C=C2)CCO1	REAL300004871398	1	58	0.0	-81.01	427.70	10.09	-70.92
C[NH+](C)[C@H]1CC[C@@H](C(=O)NC2CCC3(CC3C(=O)[O-])CC2)CC1	REAL300004871445	0	53	0.0	-72.66	377.85	9.22	-63.44
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CC(C)C[N@@H+]1CCCC(C(=O)NC2CCC3(CC3C(=O)[O-])CC2)C1	REAL300004871513	0	56	0.0	-69.85	400.48	10.45	-59.40
CC(C)C[N@H+]1CCCC(C(=O)NC2CCC3(CC3C(=O)[O-])CC2)C1	REAL300004871513	1	56	0.0	-68.32	403.30	10.14	-58.18
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CC[N@H+]1CCCC(C(=O)NC2CCC3(CC3C(=O)[O-])CC2)C1	REAL300004871514	1	50	0.0	-66.39	361.53	9.02	-57.37
C[NH+](C)CC1=CC=C(C(=O)NC2CCC3(CC3C(=O)[O-])CC2)O1	REAL300004871520	1	47	0.0	-86.02	369.04	8.26	-77.76
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C[N@H+]1CCCC(C(C)(C)C(=O)NC2CCC3(CC3C(=O)[O-])CC2)C1	REAL300004871526	1	56	0.0	-80.20	387.01	9.19	-71.01
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O=C([O-])CC1(CNC(=O)C2CC[NH+](CC3=CC=CC=C3)CC2)CCCC1	REAL300004873399	0	56	0.0	-72.90	410.44	11.09	-61.81
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O=C([O-])CC1(CNC(=O)C2CC[NH+](C3CC3)CC2)CCCC1	REAL300004875089	0	50	0.0	-70.37	359.43	8.71	-61.66
CC1=[NH+]C=C2CCC(C(=O)NCC3(CC(=O)[O-])CCCC3)CN21	REAL300004875119	1	48	0.0	-61.71	357.65	8.59	-53.12
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CC1=NC(C[NH+]2CCC(C(=O)NCC3(CC(=O)[O-])CCCC3)CC2)=CS1	REAL300004875194	1	55	0.0	-68.49	417.48	9.11	-59.38
CC(C(=O)NCC1(CC(=O)[O-])CCCC1)N1CC[NH+](C)CC1	REAL300004875195	1	51	0.0	-66.35	360.84	5.75	-60.60
C[NH+](C)CCOC1=CC=C(CCC(=O)NCC2(CC(=O)[O-])CCCC2)C=C1	REAL300004875281	0	59	0.0	-76.60	443.43	10.60	-66.00
C[N@H+](CC1=CC=CC=C1)CC1=CC=CC(C(=O)NCC2(CC(=O)[O-])CCCC2)=C1	REAL300004875293	0	59	0.0	-75.73	443.76	13.01	-62.72
C[N@@H+](CC1=CC=CC=C1)CC1=CC=CC(C(=O)NCC2(CC(=O)[O-])CCCC2)=C1	REAL300004875293	1	59	0.0	-74.92	443.71	13.02	-61.90
CC1(C(=O)NCC2(CC(=O)[O-])CCCC2)CC[NH+](CC2=CC=CC=C2)CC1	REAL300004875295	0	59	0.0	-56.47	423.10	11.51	-44.96
O=C([O-])CC1(CNC(=O)C2=CN3C=[NH+]C=C3C=C2)CCCC1	REAL300004875354	0	41	0.0	-67.94	319.07	9.44	-58.50
C[NH+](C)CC1(C(=O)NCC2(CC(=O)[O-])CCCC2)CCCCC1	REAL300004875384	0	55	0.0	-65.74	359.65	10.36	-55.38
C[N@H+](CCC(=O)NCC1(CC(=O)[O-])CCCC1)C1CCCCC1	REAL300004875388	0	55	0.0	-65.96	388.42	9.44	-56.52
C[N@@H+](CCC(=O)NCC1(CC(=O)[O-])CCCC1)C1CCCCC1	REAL300004875388	1	55	0.0	-65.00	387.77	9.44	-55.56
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O=C([O-])CC1(CNC(=O)C2CCCC[N@H+]2CC2=CC=C(F)C=C2)CCCC1	REAL300004875411	1	56	0.0	-64.86	404.77	10.95	-53.91
O=C([O-])CC1(CNC(=O)C2CCC[N@@H+]2CC2=CC=C(F)C=C2)CCCC1	REAL300004875412	1	53	0.0	-55.59	393.65	10.14	-45.45
O=C([O-])CC1(CNC(=O)C2CCC[N@H+]2CC2=CC=C(F)C=C2)CCCC1	REAL300004875412	1	53	0.0	-60.05	399.36	10.58	-49.47
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C[NH+](C)CCN1N=CC(C(=O)NCC2(CC(=O)[O-])CCCC2)=C1C1=CC=CC=C1	REAL300004875473	0	59	0.0	-77.36	447.02	10.77	-66.59
O=C([O-])CC1(CNC(=O)C2CCCC[N@@H+]2C2CCCC2)CCCC1	REAL300004875497	0	56	0.0	-56.61	385.90	9.64	-46.97
O=C([O-])CC1(CNC(=O)C2CCCC[N@H+]2C2CCCC2)CCCC1	REAL300004875497	1	56	0.0	-58.80	384.50	9.79	-49.01
O=C([O-])CC1(CNC(=O)C2CCC([NH+]3CCOCC3)CC2)CCCC1	REAL300004875498	0	57	0.0	-72.96	401.09	8.13	-64.83
CC1=[NH+]C=CN1CCCC(=O)NCC1(CC(=O)[O-])CCCC1	REAL300004875530	1	47	0.0	-65.25	360.33	8.76	-56.49
O=C([O-])CC1(CNC(=O)CCCC[NH+]2CCOCC2)CCCC1	REAL300004875531	1	53	0.0	-71.65	387.63	7.44	-64.21
CC[N@H+](CC1=CC=C(C(=O)NCC2(CC(=O)[O-])CCCC2)C=C1)C(C)C	REAL300004875533	0	58	0.0	-73.40	412.41	10.81	-62.59
CC[N@@H+](CC1=CC=C(C(=O)NCC2(CC(=O)[O-])CCCC2)C=C1)C(C)C	REAL300004875533	1	58	0.0	-76.13	407.81	10.78	-65.35
O=C([O-])CC1(CNC(=O)C2CC[N@H+](CC3=CC=CC=C3)C2)CCCC1	REAL300004875557	0	53	0.0	-64.56	393.95	10.35	-54.21
O=C([O-])CC1(CNC(=O)C2CC[N@@H+](CC3=CC=CC=C3)C2)CCCC1	REAL300004875557	1	53	0.0	-63.85	394.32	10.38	-53.47
O=C([O-])CC1(CNC(=O)C2CC[NH+](C3CCSC3)CC2)CCCC1	REAL300004875558	0	54	0.0	-72.44	393.17	9.75	-62.69
C[NH+]1CCN(C(C(=O)NCC2(CC(=O)[O-])CCCC2)C2=CC=CC=C2)CC1	REAL300004875586	1	58	0.0	-63.03	426.51	9.13	-53.90
O=C([O-])CC1(CNC(=O)CC2([NH+]3CCOCC3)CCCC2)CCCC1	REAL300004875587	0	57	0.0	-65.22	386.10	7.70	-57.52
CC(C(=O)NCC1(CC(=O)[O-])CCCC1)[N@H+](C)CC1=CC=CC=C1	REAL300004875592	0	52	0.0	-57.27	383.80	9.84	-47.43
CC(C(=O)NCC1(CC(=O)[O-])CCCC1)[N@@H+](C)CC1=CC=CC=C1	REAL300004875592	1	52	0.0	-62.74	383.95	9.89	-52.85
O=C([O-])CC1(CNC(=O)C2CCC[N@H+](CCC3=CC=CC=C3)C2)CCCC1	REAL300004875603	0	59	0.0	-70.49	433.54	11.99	-58.50
O=C([O-])CC1(CNC(=O)C2CCC[N@@H+](CCC3=CC=CC=C3)C2)CCCC1	REAL300004875603	1	59	0.0	-69.79	432.98	11.94	-57.85
C[NH+](C)CC1=CC=C(C(=O)NCC2(CC(=O)[O-])CCCC2)C=N1	REAL300004875631	0	48	0.0	-75.05	362.83	7.57	-67.48
CCC[NH+](CCC)CCCC(=O)NCC1(CC(=O)[O-])CCCC1	REAL300004875642	0	57	0.0	-68.84	407.34	9.93	-58.91
O=C([O-])CC1(CNC(=O)C(C2=CC=CC=C2)[NH+]2CCC(O)CC2)CCCC1	REAL300004875643	1	57	0.0	-60.42	417.41	7.79	-52.63
CC[N@H+](C)C(C(=O)NCC1(CC(=O)[O-])CCCC1)C1=CC=CC=C1	REAL300004875644	0	52	0.0	-56.26	376.30	9.88	-46.38
CC[N@@H+](C)C(C(=O)NCC1(CC(=O)[O-])CCCC1)C1=CC=CC=C1	REAL300004875644	1	52	0.0	-52.08	382.18	10.00	-42.08
CC[NH+](CC)C(C(=O)NCC1(CC(=O)[O-])CCCC1)C1=CC=CC=C1	REAL300004875649	0	55	0.0	-53.73	389.48	10.14	-43.59
CC(C)C1=[NH+]C=CN1CC(=O)NCC1(CC(=O)[O-])CCCC1	REAL300004875655	1	47	0.0	-57.04	355.01	8.58	-48.46
C[NH+](C)C(C(=O)NCC1(CC(=O)[O-])CCCC1)C1=CC=C(Cl)C=C1	REAL300004875657	1	49	0.0	-57.29	380.69	10.00	-47.29
O=C([O-])CC1(CNC(=O)C2=CC=C(C[NH+]3CCCC3)C=C2)CCCC1	REAL300004875671	0	53	0.0	-77.97	391.86	10.58	-67.39
O=C([O-])CC1(CNC(=O)C2=CC=CC(C[NH+]3CCCCC3)=C2)CCCC1	REAL300004875678	0	56	0.0	-70.37	408.62	11.28	-59.09
CCN1CCC([NH+]2CCC(C(=O)NCC3(CC(=O)[O-])CCCC3)CC2)CC1	REAL300004875685	0	64	0.0	-70.87	443.11	8.68	-62.19
CC1C[NH+](CC2=CC=C(C(=O)NCC3(CC(=O)[O-])CCCC3)C=C2)CC(C)O1	REAL300004875692	1	60	0.0	-79.46	441.89	10.31	-69.15
O=C([O-])CC1(CNC(=O)CC2C[N@H+](CC3=CC=CC=C3)CCO2)CCCC1	REAL300004875703	1	57	0.0	-78.18	417.82	10.33	-67.85
O=C([O-])CC1(CNC(=O)CC2C[N@@H+](CC3=CC=CC=C3)CCO2)CCCC1	REAL300004875703	1	57	0.0	-75.65	424.61	10.39	-65.26
O=C([O-])CC1(CNC(=O)C2CCCC[N@@H+]2CC2=CC=CC=C2)CCCC1	REAL300004875719	0	56	0.0	-59.27	407.67	11.01	-48.26
O=C([O-])CC1(CNC(=O)C2CCCC[N@H+]2CC2=CC=CC=C2)CCCC1	REAL300004875719	1	56	0.0	-60.78	398.33	10.88	-49.90
CC1=C(C(=O)NCC2(CC(=O)[O-])CCCC2)C=NN1C1=CC=[NH+]C=C1	REAL300004875721	1	47	0.0	-78.26	365.51	7.86	-70.40
O=C([O-])CC1(CNC(=O)C2=CC=C(C[NH+]3CCCCC3)C=C2)CCCC1	REAL300004875729	0	56	0.0	-78.16	408.61	11.29	-66.87
O=C([O-])CC1(CNC(=O)C2=NOC(C[NH+]3CCCC3)=C2)CCCC1	REAL300004875741	1	49	0.0	-75.31	373.68	7.96	-67.35
C[NH+](C)CCC1=CC=C(C(=O)NCC2(CC(=O)[O-])CCCC2)C=C1	REAL300004875742	0	52	0.0	-81.48	389.54	10.28	-71.20
CNC1=[NH+]C(C)=CC=C1C(=O)NCC1(CC(=O)[O-])CCCC1	REAL300004875753	1	45	0.0	-57.41	338.11	7.02	-50.39
O=C([O-])CC1(CNC(=O)C2C[N@H+](CC3=CC=CC=C3)CCO2)CCCC1	REAL300004875754	1	54	0.0	-67.82	404.03	9.96	-57.86
O=C([O-])CC1(CNC(=O)C2C[N@@H+](CC3=CC=CC=C3)CCO2)CCCC1	REAL300004875754	1	54	0.0	-74.23	396.44	9.83	-64.40
CC(C(=O)NCC1(CC(=O)[O-])CCCC1)[NH+]1CCC(CC2=CC=CC=C2)CC1	REAL300004875768	0	62	0.0	-58.28	447.64	12.30	-45.98
CC(C(=O)NCC1(CC(=O)[O-])CCCC1)[NH+]1CCSCC1	REAL300004875808	1	47	0.0	-60.31	343.45	7.65	-52.66
C[N@H+](CCC1=CC=CC=C1)CC(=O)NCC1(CC(=O)[O-])CCCC1	REAL300004875815	0	52	0.0	-61.80	388.49	10.29	-51.51
C[N@@H+](CCC1=CC=CC=C1)CC(=O)NCC1(CC(=O)[O-])CCCC1	REAL300004875815	1	52	0.0	-62.07	388.49	10.29	-51.78
COCCOCC[N@H+](C)CCC(=O)NCC1(CC(=O)[O-])CCCC1	REAL300004875816	0	56	0.0	-63.95	417.49	6.47	-57.48
COCCOCC[N@@H+](C)CCC(=O)NCC1(CC(=O)[O-])CCCC1	REAL300004875816	1	56	0.0	-68.73	418.19	6.46	-62.27
C[N@@H+]1CCCC(O)(CC(=O)NCC2(CC(=O)[O-])CCCC2)C1	REAL300004875820	0	50	0.0	-67.06	357.72	6.29	-60.77
C[N@H+]1CCCC(O)(CC(=O)NCC2(CC(=O)[O-])CCCC2)C1	REAL300004875820	1	50	0.0	-63.49	359.49	6.25	-57.24
O=C([O-])CC1(CNC(=O)CCC[NH+]2CCN(C3=CC=CC=C3)CC2)CCCC1	REAL300004875830	0	61	0.0	-71.00	443.66	10.00	-61.00
O=C([O-])CC1(CNC(=O)C2CCCC[N@@H+]2CC2=CC=NC=C2)CCCC1	REAL300004875831	1	55	0.0	-59.12	393.15	9.13	-49.99
O=C([O-])CC1(CNC(=O)C2CCCC[N@H+]2CC2=CC=NC=C2)CCCC1	REAL300004875831	1	55	0.0	-64.46	393.48	9.13	-55.33
CCCCCC[N@H+](C)CC(=O)NCC1(CC(=O)[O-])CCCC1	REAL300004875834	0	54	0.0	-60.05	393.08	9.61	-50.44
CCCCCC[N@@H+](C)CC(=O)NCC1(CC(=O)[O-])CCCC1	REAL300004875834	1	54	0.0	-59.91	393.08	9.61	-50.30
O=C([O-])CC1(CNC(=O)C2=CC3=C[NH+]=CN3C=C2)CCCC1	REAL300004875846	1	41	0.0	-73.71	319.35	9.46	-64.25
C[N@H+](CC(=O)NCC1(CC(=O)[O-])CCCC1)C1CCSC1	REAL300004875864	0	47	0.0	-63.47	348.56	8.10	-55.37
C[N@@H+](CC(=O)NCC1(CC(=O)[O-])CCCC1)C1CCSC1	REAL300004875864	1	47	0.0	-62.15	348.69	8.08	-54.07
CC(C)[NH+]1CCN(CCC(=O)NCC2(CC(=O)[O-])CCCC2)CC1	REAL300004875879	0	57	0.0	-67.26	399.59	6.65	-60.61
CC(C)N1CC[NH+](CCC(=O)NCC2(CC(=O)[O-])CCCC2)CC1	REAL300004875879	1	57	0.0	-63.76	401.02	6.83	-56.93
CC(C)[NH+]1CCN(CCCC(=O)NCC2(CC(=O)[O-])CCCC2)CC1	REAL300004875880	0	60	0.0	-67.09	426.21	7.84	-59.25
CC(C)N1CC[NH+](CCCC(=O)NCC2(CC(=O)[O-])CCCC2)CC1	REAL300004875880	1	60	0.0	-67.44	423.02	7.67	-59.77
O=C([O-])CC1(CNC(=O)C2CCCC3CCC[N@@H+]32)CCCC1	REAL300004875881	0	50	0.0	-55.66	354.80	8.67	-46.99
O=C([O-])CC1(CNC(=O)C2CCCC3CCC[N@H+]32)CCCC1	REAL300004875881	1	50	0.0	-60.68	346.17	8.53	-52.15
C[NH+](C)CCN1C=C(C(=O)NCC2(CC(=O)[O-])CCCC2)C=N1	REAL300004875883	0	49	0.0	-78.05	374.59	7.34	-70.71
CC1=CC=CC(N2CC[NH+](CCC(=O)NCC3(CC(=O)[O-])CCCC3)CC2)=C1	REAL300004875890	0	61	0.0	-67.83	443.57	9.86	-57.97
O=C([O-])CC1(CNC(=O)CC[NH+]2CCN(C3=CC=CC=C3)CC2)CCCC1	REAL300004875892	0	58	0.0	-67.82	422.15	9.19	-58.63
O=C([O-])CC1(CNC(=O)C2CCC[N@H+](CC3=CC=CN=C3)C2)CCCC1	REAL300004875895	0	55	0.0	-68.29	405.50	9.38	-58.91
O=C([O-])CC1(CNC(=O)C2CCC[N@@H+](CC3=CC=CN=C3)C2)CCCC1	REAL300004875895	1	55	0.0	-62.18	399.07	9.40	-52.78
CC(C(=O)NCC1(CC(=O)[O-])CCCC1)[N@@H+]1CCC2=CC=CC=C2C1	REAL300004875900	1	53	0.0	-62.21	387.65	10.33	-51.88
CC(C(=O)NCC1(CC(=O)[O-])CCCC1)[N@H+]1CCC2=CC=CC=C2C1	REAL300004875900	1	53	0.0	-58.84	388.63	10.21	-48.63
O=C([O-])CC1(CNC(=O)CC2CC[N@H+](CC3=CC=CC=C3)C2)CCCC1	REAL300004875928	0	56	0.0	-70.79	414.21	11.09	-59.70
O=C([O-])CC1(CNC(=O)CC2CC[N@@H+](CC3=CC=CC=C3)C2)CCCC1	REAL300004875928	1	56	0.0	-73.48	415.30	11.09	-62.39
C[NH+](C)CCN1C=CC(C(=O)NCC2(CC(=O)[O-])CCCC2)=N1	REAL300004875943	0	49	0.0	-81.93	374.96	7.35	-74.58
C[NH+](C)CCN1N=CC=C1C(=O)NCC1(CC(=O)[O-])CCCC1	REAL300004875944	0	49	0.0	-68.01	359.06	7.80	-60.21
CCC1=[NH+]C=CN1C(C)CC(=O)NCC1(CC(=O)[O-])CCCC1	REAL300004875950	1	50	0.0	-60.10	375.31	9.06	-51.04
O=C([O-])CC1(CNC(=O)C2CCC[N@H+](CC3=CC=CC(F)=C3)C2)CCCC1	REAL300004875966	0	56	0.0	-67.56	416.92	11.11	-56.45
O=C([O-])CC1(CNC(=O)C2CCC[N@@H+](CC3=CC=CC(F)=C3)C2)CCCC1	REAL300004875966	1	56	0.0	-62.24	410.66	11.41	-50.83
O=C([O-])CC1(CNC(=O)C2CCC[N@@H+]2CC2=CC=CC=N2)CCCC1	REAL300004875967	1	52	0.0	-56.61	391.09	8.93	-47.68
O=C([O-])CC1(CNC(=O)C2CCC[N@H+]2CC2=CC=CC=N2)CCCC1	REAL300004875967	1	52	0.0	-61.53	389.73	8.73	-52.80
CC(C[NH+]1CCOCC1)C(=O)NCC1(CC(=O)[O-])CCCC1	REAL300004875971	0	50	0.0	-65.50	360.45	6.63	-58.87
O=C([O-])CC1(CNC(=O)CC[NH+]2CCN(C3=CC=CC=N3)CC2)CCCC1	REAL300004875972	0	57	0.0	-68.31	419.91	8.61	-59.70
CN1C=CN=C1C[NH+]1CCC(C(=O)NCC2(CC(=O)[O-])CCCC2)CC1	REAL300004876026	1	56	0.0	-71.33	411.18	9.42	-61.91
O=C([O-])CC1(CNC(=O)C2CC[N@@H+](C3CCCCC3)C2)CCCC1	REAL300004876027	0	56	0.0	-64.86	394.77	9.73	-55.13
O=C([O-])CC1(CNC(=O)C2CC[N@H+](C3CCCCC3)C2)CCCC1	REAL300004876027	1	56	0.0	-67.20	394.90	9.72	-57.48
O=C([O-])CC1(CNC(=O)C23CCC[NH+](CCC2)C3)CCCC1	REAL300004876046	0	50	0.0	-69.02	346.41	8.19	-60.83
O=C([O-])CC1(CNC(=O)C2CCC3CCCC[N@@H+]32)CCCC1	REAL300004876050	0	50	0.0	-57.15	357.23	8.92	-48.23
O=C([O-])CC1(CNC(=O)C2CCC3CCCC[N@H+]32)CCCC1	REAL300004876050	1	50	0.0	-57.20	351.25	8.31	-48.89
CC(C)(C[NH+]1CCOCC1)C(=O)NCC1(CC(=O)[O-])CCCC1	REAL300004876058	0	53	0.0	-64.25	369.26	6.95	-57.30
CC(C)[N@@H+]1CCC(C(=O)NCC2(CC(=O)[O-])CCCC2)C(C2=CN(C)N=C2)C1	REAL300004876063	0	62	0.0	-76.57	447.70	9.86	-66.71
CC(C)[N@H+]1CCC(C(=O)NCC2(CC(=O)[O-])CCCC2)C(C2=CN(C)N=C2)C1	REAL300004876063	1	62	0.0	-77.66	440.54	9.34	-68.32
CN1C=C(C2C[N@H+](C)CCC2C(=O)NCC2(CC(=O)[O-])CCCC2)C=N1	REAL300004876064	0	56	0.0	-75.14	414.25	8.68	-66.46
CN1C=C(C2C[N@@H+](C)CCC2C(=O)NCC2(CC(=O)[O-])CCCC2)C=N1	REAL300004876064	1	56	0.0	-76.04	405.21	8.38	-67.66
C[NH+]1CCN(CC2=CC=CC(C(=O)NCC3(CC(=O)[O-])CCCC3)=C2)CC1	REAL300004876069	0	58	0.0	-73.85	425.68	8.85	-65.00
C[NH+]1CCN(CC2=CC=C(C(=O)NCC3(CC(=O)[O-])CCCC3)C=C2)CC1	REAL300004876070	0	58	0.0	-78.06	424.80	8.67	-69.39
CN1CC[NH+](CC2=CC=C(C(=O)NCC3(CC(=O)[O-])CCCC3)C=C2)CC1	REAL300004876070	1	58	0.0	-79.03	425.13	8.74	-70.29
CC[NH+](CC)CCOC1=CC=C(C(=O)NCC2(CC(=O)[O-])CCCC2)C=C1	REAL300004876071	0	59	0.0	-73.97	428.25	10.21	-63.76
CC(C)[NH+]1CCC(C(=O)NCC2(CC(=O)[O-])CCCC2)CC1	REAL300004876078	0	52	0.0	-68.95	368.25	8.71	-60.24
O=C([O-])CC1(CNC(=O)C2=CC=C(C[NH+]3CCC(CO)CC3)C=C2)CCCC1	REAL300004876195	0	60	0.0	-80.66	440.29	8.59	-72.07
C[NH+](C)CC1=CC=CC(C(=O)NCC2(CC(=O)[O-])CCCC2)=C1	REAL300004876199	0	49	0.0	-73.50	367.05	9.43	-64.07
O=C([O-])CC1(CNC(=O)C2CCC[N@H+](CC3=CC=CC=C3)C2)CCCC1	REAL300004876200	0	56	0.0	-63.05	410.48	11.05	-52.00
O=C([O-])CC1(CNC(=O)C2CCC[N@@H+](CC3=CC=CC=C3)C2)CCCC1	REAL300004876200	1	56	0.0	-60.71	404.18	11.27	-49.44
C#CC[NH+]1CCC(C(=O)NCC2(CC(=O)[O-])CCCC2)CC1	REAL300004876267	0	48	0.0	-72.95	359.25	8.66	-64.29
CCC[N@@H+]1CCCCC1C(=O)NCC1(CC(=O)[O-])CCCC1	REAL300004876269	0	52	0.0	-59.35	371.29	8.82	-50.53
CCC[N@H+]1CCCCC1C(=O)NCC1(CC(=O)[O-])CCCC1	REAL300004876269	1	52	0.0	-54.53	371.44	8.82	-45.71
C[NH+](C)CC1=CC=CC=C1C(=O)NCC1(CC(=O)[O-])CCCC1	REAL300004876271	0	49	0.0	-51.29	359.89	9.73	-41.56
CC[NH+]1CCN(CCC(=O)NCC2(CC(=O)[O-])CCCC2)CC1	REAL300004876273	0	54	0.0	-68.77	386.80	6.37	-62.40
CCN1CC[NH+](CCC(=O)NCC2(CC(=O)[O-])CCCC2)CC1	REAL300004876273	1	54	0.0	-63.82	387.97	6.51	-57.31
CC(C)C(C(=O)NCC1(CC(=O)[O-])CCCC1)[NH+]1CCCCC1	REAL300004876275	0	55	0.0	-54.34	378.41	9.96	-44.38
C[NH+](C)C(C(=O)NCC1(CC(=O)[O-])CCCC1)C1=CC=CC=C1	REAL300004876276	1	49	0.0	-52.78	364.01	9.34	-43.44
O=C([O-])CC1(CNC(=O)C2(O)CC[N@H+](CC3=CC=CC=C3)C2)CCCC1	REAL300004876280	0	54	0.0	-64.97	402.95	7.26	-57.71
O=C([O-])CC1(CNC(=O)C2(O)CC[N@@H+](CC3=CC=CC=C3)C2)CCCC1	REAL300004876280	1	54	0.0	-63.09	403.35	7.29	-55.80
CC(C)C1=[NH+]C=CN1CCC(=O)NCC1(CC(=O)[O-])CCCC1	REAL300004876286	1	50	0.0	-59.07	374.77	9.01	-50.06
C[NH+](C)CC1=C(C(=O)NCC2(CC(=O)[O-])CCCC2)OC2=CC=CC=C21	REAL300004876287	0	52	0.0	-62.20	389.53	9.66	-52.54
O=C([O-])CC1(CNC(=O)C2CCC[N@@H+]2C2CCCC2)CCCC1	REAL300004876292	0	53	0.0	-60.39	364.73	9.30	-51.09
O=C([O-])CC1(CNC(=O)C2CCC[N@H+]2C2CCCC2)CCCC1	REAL300004876292	1	53	0.0	-56.93	372.62	9.24	-47.69
CC(C)C(C(=O)NCC1(CC(=O)[O-])CCCC1)[NH+]1CC(C)OC(C)C1	REAL300004876320	1	59	0.0	-61.45	406.45	9.00	-52.45
CC(C(=O)NCC1(CC(=O)[O-])CCCC1)[NH+]1CCCCCC1	REAL300004876321	0	52	0.0	-56.91	359.03	8.30	-48.61
C[N@@H+]1CCC2=C(C1)C1=CC(C(=O)NCC3(CC(=O)[O-])CCCC3)=CC=C1N2	REAL300004876356	1	54	0.0	-78.79	401.80	9.90	-68.89
C[N@H+]1CCC2=C(C1)C1=CC(C(=O)NCC3(CC(=O)[O-])CCCC3)=CC=C1N2	REAL300004876356	1	54	0.0	-78.22	402.01	9.86	-68.36
CC[NH+](CC)CC1=CC=C(C(=O)NCC2(CC(=O)[O-])CCCC2)O1	REAL300004876414	0	52	0.0	-74.61	385.56	8.84	-65.77
O=C([O-])CC1(CNC(=O)CCCC[NH+]2CCCC2)CCCC1	REAL300004876415	0	52	0.0	-68.88	380.68	9.17	-59.71
CC1=CC=C(N2CCC(C(=O)NCC3(CC(=O)[O-])CCCC3)CC2)[NH+]=C1	REAL300004876417	1	55	0.0	-67.58	403.39	8.94	-58.64
C[N@H+](CC(=O)NCC1(CC(=O)[O-])CCCC1)CC1=CC=CC=C1	REAL300004876418	1	49	0.0	-62.45	366.01	9.45	-53.00
C[N@@H+](CC(=O)NCC1(CC(=O)[O-])CCCC1)CC1=CC=CC=C1	REAL300004876418	1	49	0.0	-64.07	366.73	9.43	-54.64
CC(C)[NH+]1CCN(C2=CC=C(C(=O)NCC3(CC(=O)[O-])CCCC3)C=C2)CC1	REAL300004876422	0	61	0.0	-77.10	435.07	9.80	-67.30
O=C([O-])CC1(CNC(=O)C2=CN(C3=CC=[NH+]C=C3)N=C2)CCCC1	REAL300004876437	1	44	0.0	-77.19	349.58	7.29	-69.90
C[NH+](C)CC1=CC(C(=O)NCC2(CC(=O)[O-])CCCC2)=NO1	REAL300004876466	1	45	0.0	-78.07	349.02	6.96	-71.11
CC1C[N@H+](CC2=CC=CC=C2)CC1C(=O)NCC1(CC(=O)[O-])CCCC1	REAL300004876471	0	56	0.0	-74.83	414.04	11.05	-63.78
CC1C[N@@H+](CC2=CC=CC=C2)CC1C(=O)NCC1(CC(=O)[O-])CCCC1	REAL300004876471	1	56	0.0	-68.69	412.47	10.89	-57.80
C[NH+](C)CCOC1=CC=C(C=CC(=O)NCC2(CC(=O)[O-])CCCC2)C=C1	REAL300004876495	0	57	0.0	-79.78	431.85	10.32	-69.46
C[NH+]1CCC(OCC(=O)NCC2(CC(=O)[O-])CCCC2)CC1	REAL300004876512	0	50	0.0	-75.66	369.31	7.95	-67.71
O=C([O-])CC1(CNC(=O)C2=CC=C(C[NH+]3CCCCC3)O2)CCCC1	REAL300004876518	0	53	0.0	-74.29	394.99	9.51	-64.78
CC(C)(C)[N@@H+]1C[C@H](C(=O)NCC2(CC(=O)[O-])CCCC2)[C@@H](C(F)(F)F)C1	REAL300004876559	0	55	0.0	-72.56	404.23	9.05	-63.51
CC(C)(C)[N@H+]1C[C@H](C(=O)NCC2(CC(=O)[O-])CCCC2)[C@@H](C(F)(F)F)C1	REAL300004876559	1	55	0.0	-53.99	402.07	9.14	-44.85
CCC[N@@H+]1CCCC(C(=O)NCC2(CC(=O)[O-])CCCC2)C1	REAL300004876704	0	52	0.0	-57.97	367.76	9.06	-48.91
CCC[N@H+]1CCCC(C(=O)NCC2(CC(=O)[O-])CCCC2)C1	REAL300004876704	1	52	0.0	-63.65	373.16	8.98	-54.67
CC(C)C[N@@H+]1CCCC1C(=O)NCC1(CC(=O)[O-])CCCC1	REAL300004876737	0	52	0.0	-61.10	374.93	9.07	-52.03
CC(C)C[N@H+]1CCCC1C(=O)NCC1(CC(=O)[O-])CCCC1	REAL300004876737	1	52	0.0	-59.57	373.81	9.08	-50.49
O=C([O-])CC1(CNC(=O)C[NH+]2CCC(CO)CC2)CCCC1	REAL300004876740	1	50	0.0	-62.40	362.64	5.13	-57.27
O=C([O-])CC1(CNC(=O)[C@]23CC[C@H]2C[N@H+](CC2=CC=CC=C2)C3)CCCC1	REAL300004876835	0	57	0.0	-60.17	418.26	11.35	-48.82
O=C([O-])CC1(CNC(=O)[C@]23CC[C@H]2C[N@@H+](CC2=CC=CC=C2)C3)CCCC1	REAL300004876835	1	57	0.0	-67.11	420.21	11.30	-55.81
O=C([O-])CC1(CNC(=O)C2CCCC[N@@H+]2CC2=CC=CC(F)=C2)CCCC1	REAL300004876874	1	56	0.0	-59.20	404.70	10.91	-48.29
O=C([O-])CC1(CNC(=O)C2CCCC[N@H+]2CC2=CC=CC(F)=C2)CCCC1	REAL300004876874	1	56	0.0	-61.94	406.13	10.90	-51.04
CC(C)[N@@H+]1CCCC(C(=O)NCC2(CC(=O)[O-])CCCC2)C1	REAL300004876962	0	52	0.0	-57.23	362.92	8.85	-48.38
CC(C)[N@H+]1CCCC(C(=O)NCC2(CC(=O)[O-])CCCC2)C1	REAL300004876962	1	52	0.0	-59.73	362.90	8.84	-50.89
C[N@@H+]1CC(C(=O)NCC2(CC(=O)[O-])CCCC2)C(C(F)(F)F)C1	REAL300004876963	0	46	0.0	-67.16	354.15	7.58	-59.58
C[N@H+]1CC(C(=O)NCC2(CC(=O)[O-])CCCC2)C(C(F)(F)F)C1	REAL300004876963	1	46	0.0	-74.59	343.64	7.82	-66.77
CC1=C(C)[NH+]=C(CCC(=O)NCC2(CC(=O)[O-])CCCC2)N1	REAL300004876988	1	47	0.0	-61.04	360.25	7.13	-53.91
C[NH+](C)CCC1=CC=CC(C(=O)NCC2(CC(=O)[O-])CCCC2)=C1	REAL300004877470	0	52	0.0	-76.94	390.51	10.29	-66.65
C[NH+](C)CCOC1=CC=C(C(=O)NCC2(CC(=O)[O-])CCCC2)C=C1	REAL300004877477	0	53	0.0	-76.80	396.85	9.20	-67.60
O=C([O-])CC1(CNC(=O)CC2CC[NH+](CC3=CC=CC=C3)CC2)CCCC1	REAL300004877567	0	59	0.0	-69.81	429.11	11.79	-58.02
CC1C[N@H+](CC2=CC=C(C(=O)NCC3(CC(=O)[O-])CCCC3)C=C2)CCO1	REAL300004877569	1	57	0.0	-80.39	414.37	9.63	-70.76
CC1C[N@@H+](CC2=CC=C(C(=O)NCC3(CC(=O)[O-])CCCC3)C=C2)CCO1	REAL300004877569	1	57	0.0	-79.29	414.38	9.63	-69.66
C[NH+](C)[C@H]1CC[C@@H](C(=O)NCC2(CC(=O)[O-])CCCC2)CC1	REAL300004877612	0	52	0.0	-53.68	361.62	8.57	-45.11
CC(C)C[N@@H+]1CCCC(C(=O)NCC2(CC(=O)[O-])CCCC2)C1	REAL300004877678	0	55	0.0	-57.01	384.30	9.88	-47.13
CC(C)C[N@H+]1CCCC(C(=O)NCC2(CC(=O)[O-])CCCC2)C1	REAL300004877678	1	55	0.0	-57.01	384.30	9.88	-47.13
CN(C)CC1=CC=C(C(=O)NCC2(CC(=O)[O-])CCCC2)O1	REAL300004877684	0	46	0.0	-76.78	354.44	7.73	-69.05
C[NH+](C)CC1=CC=C(C(=O)NCC2(CC(=O)[O-])CCCC2)O1	REAL300004877684	1	46	0.0	-76.78	354.44	7.73	-69.05
C[N@@H+]1CCCC(C(C)(C)C(=O)NCC2(CC(=O)[O-])CCCC2)C1	REAL300004877690	0	55	0.0	-73.44	372.26	8.62	-64.82
C[N@H+]1CCCC(C(C)(C)C(=O)NCC2(CC(=O)[O-])CCCC2)C1	REAL300004877690	1	55	0.0	-73.44	372.26	8.62	-64.82
O=C([O-])CC1(CNC(=O)C23CC(C2)C[N@@H+]3C2CC2)CCCC1	REAL300004877693	0	48	0.0	-63.98	344.96	9.12	-54.86
CC1=C(CNC(=O)C2CC[NH+](CC3=CC=CC=C3)CC2)C=C(C(=O)[O-])O1	REAL300004879020	0	50	0.0	-78.81	400.11	9.94	-68.87
CC1=C(CNC(=O)C2CCC[N@@H+]2CC2=CC=CC=C2)C=C(C(=O)[O-])O1	REAL300004879790	0	47	0.0	-67.50	376.89	8.83	-58.67
CC1=C(CNC(=O)C2CCC[N@H+]2CC2=CC=CC=C2)C=C(C(=O)[O-])O1	REAL300004879790	1	47	0.0	-69.63	383.32	9.39	-60.24
CC1=C(CNC(=O)C2CC[NH+](C3CC3)CC2)C=C(C(=O)[O-])O1	REAL300004880714	0	44	0.0	-73.91	348.45	7.57	-66.34
CC1=[NH+]C=C2CCC(C(=O)NCC3=C(C)OC(C(=O)[O-])=C3)CN21	REAL300004880742	1	42	0.0	-67.01	346.66	7.45	-59.56
CC1=C(CNC(=O)C(C[NH+]2CCCC2)C2=CC=CC=C2)C=C(C(=O)[O-])O1	REAL300004880743	0	50	0.0	-68.62	401.98	9.81	-58.81
CC1=NC(C[NH+]2CCC(C(=O)NCC3=C(C)OC(C(=O)[O-])=C3)CC2)=CS1	REAL300004880819	1	49	0.0	-77.11	407.11	7.63	-69.48
CC1=C(CNC(=O)C(C)N2CC[NH+](C)CC2)C=C(C(=O)[O-])O1	REAL300004880820	1	45	0.0	-74.11	352.30	4.55	-69.56
CC1=C(CNC(=O)CCC2=CC=C(OCC[NH+](C)C)C=C2)C=C(C(=O)[O-])O1	REAL300004880904	0	53	0.0	-77.43	433.10	9.47	-67.96
CC1=C(CNC(=O)C2=CC=CC(C[N@H+](C)CC3=CC=CC=C3)=C2)C=C(C(=O)[O-])O1	REAL300004880916	0	53	0.0	-80.42	433.90	11.78	-68.64
CC1=C(CNC(=O)C2=CC=CC(C[N@@H+](C)CC3=CC=CC=C3)=C2)C=C(C(=O)[O-])O1	REAL300004880916	1	53	0.0	-80.75	433.84	11.78	-68.97
CC1=C(CNC(=O)C2(C)CC[NH+](CC3=CC=CC=C3)CC2)C=C(C(=O)[O-])O1	REAL300004880918	0	53	0.0	-75.68	412.76	10.36	-65.32
CC1=C(CNC(=O)C2(C[NH+](C)C)CCCCC2)C=C(C(=O)[O-])O1	REAL300004881003	0	49	0.0	-67.95	363.53	8.38	-59.57
CC1=C(CNC(=O)CC[N@@H+](C)C2CCCCC2)C=C(C(=O)[O-])O1	REAL300004881007	0	49	0.0	-73.98	377.45	8.32	-65.66
CC1=C(CNC(=O)CC[N@H+](C)C2CCCCC2)C=C(C(=O)[O-])O1	REAL300004881007	1	49	0.0	-74.30	377.45	8.31	-65.99
CC1=C(CNC(=O)C2CCC[N@@H+]2CC2=CC=C(F)C=C2)C=C(C(=O)[O-])O1	REAL300004881031	1	47	0.0	-76.35	391.13	9.50	-66.85
CC1=C(CNC(=O)C2CCC[N@H+]2CC2=CC=C(F)C=C2)C=C(C(=O)[O-])O1	REAL300004881031	1	47	0.0	-73.75	389.33	9.44	-64.31
CC1=C(CNC(=O)C2=CC=C(NC3=CC=[NH+]C=C3)C=C2)C=C(C(=O)[O-])O1	REAL300004881088	0	43	0.0	-76.57	368.29	7.34	-69.23
CC1=C(CNC(=O)C2=C(C3=CC=CC=C3)N(CC[NH+](C)C)N=C2)C=C(C(=O)[O-])O1	REAL300004881093	0	53	0.0	-80.24	432.33	9.45	-70.79
CC1=C(CNC(=O)C2CCCC[N@@H+]2C2CCCC2)C=C(C(=O)[O-])O1	REAL300004881118	0	50	0.0	-66.86	376.98	8.52	-58.34
CC1=C(CNC(=O)C2CCCC[N@H+]2C2CCCC2)C=C(C(=O)[O-])O1	REAL300004881118	1	50	0.0	-65.34	376.59	8.52	-56.82
CC1=C(CNC(=O)C2CCC([NH+]3CCOCC3)CC2)C=C(C(=O)[O-])O1	REAL300004881119	0	51	0.0	-77.76	390.75	6.99	-70.77
CC1=[NH+]C=CN1CCCC(=O)NCC1=C(C)OC(C(=O)[O-])=C1	REAL300004881150	1	41	0.0	-71.15	350.01	7.61	-63.54
CC1=C(CNC(=O)CCCC[NH+]2CCOCC2)C=C(C(=O)[O-])O1	REAL300004881151	1	47	0.0	-77.15	377.31	6.31	-70.84
CC[N@H+](CC1=CC=C(C(=O)NCC2=C(C)OC(C(=O)[O-])=C2)C=C1)C(C)C	REAL300004881153	0	52	0.0	-75.90	405.78	9.81	-66.09
CC[N@@H+](CC1=CC=C(C(=O)NCC2=C(C)OC(C(=O)[O-])=C2)C=C1)C(C)C	REAL300004881153	1	52	0.0	-75.95	396.58	9.38	-66.57
CC1=C(CNC(=O)C2CC[N@H+](CC3=CC=CC=C3)C2)C=C(C(=O)[O-])O1	REAL300004881178	0	47	0.0	-74.80	382.15	9.09	-65.71
CC1=C(CNC(=O)C2CC[N@@H+](CC3=CC=CC=C3)C2)C=C(C(=O)[O-])O1	REAL300004881178	1	47	0.0	-74.08	382.22	9.11	-64.97
CC1=C(CNC(=O)C2CC[NH+](C3CCSC3)CC2)C=C(C(=O)[O-])O1	REAL300004881179	0	48	0.0	-81.73	378.81	8.34	-73.39
CC1=C(CNC(=O)C(C2=CC=CC=C2)N2CC[NH+](C)CC2)C=C(C(=O)[O-])O1	REAL300004881208	1	52	0.0	-74.46	412.45	8.01	-66.45
CC1=C(CNC(=O)CC2([NH+]3CCOCC3)CCCC2)C=C(C(=O)[O-])O1	REAL300004881209	0	51	0.0	-74.58	371.96	6.38	-68.20
CC1=C(CNC(=O)C(C)[N@H+](C)CC2=CC=CC=C2)C=C(C(=O)[O-])O1	REAL300004881212	0	46	0.0	-72.55	374.18	8.70	-63.85
CC1=C(CNC(=O)C(C)[N@@H+](C)CC2=CC=CC=C2)C=C(C(=O)[O-])O1	REAL300004881212	1	46	0.0	-70.36	373.92	8.72	-61.64
CC1=C(CNC(=O)C2CCC[N@H+](CCC3=CC=CC=C3)C2)C=C(C(=O)[O-])O1	REAL300004881223	0	53	0.0	-70.05	416.84	10.99	-59.06
CC1=C(CNC(=O)C2CCC[N@@H+](CCC3=CC=CC=C3)C2)C=C(C(=O)[O-])O1	REAL300004881223	1	53	0.0	-77.31	422.69	10.76	-66.55
CC1=C(CNC(=O)C2=CC=C(C[NH+](C)C)N=C2)C=C(C(=O)[O-])O1	REAL300004881252	0	42	0.0	-77.92	352.99	6.34	-71.58
CCC[NH+](CCC)CCCC(=O)NCC1=C(C)OC(C(=O)[O-])=C1	REAL300004881263	0	51	0.0	-73.98	397.13	8.64	-65.34
CC1=C(CNC(=O)C(C2=CC=CC=C2)[NH+]2CCC(O)CC2)C=C(C(=O)[O-])O1	REAL300004881264	1	51	0.0	-67.34	406.95	6.65	-60.69
CC[N@H+](C)C(C(=O)NCC1=C(C)OC(C(=O)[O-])=C1)C1=CC=CC=C1	REAL300004881265	0	46	0.0	-69.28	372.47	8.84	-60.44
CC[N@@H+](C)C(C(=O)NCC1=C(C)OC(C(=O)[O-])=C1)C1=CC=CC=C1	REAL300004881265	1	46	0.0	-71.17	366.59	8.69	-62.48
CC[NH+](CC)C(C(=O)NCC1=C(C)OC(C(=O)[O-])=C1)C1=CC=CC=C1	REAL300004881270	0	49	0.0	-70.51	377.75	9.05	-61.46
CC1=C(CNC(=O)CN2C=C[NH+]=C2C(C)C)C=C(C(=O)[O-])O1	REAL300004881276	1	41	0.0	-67.82	344.77	7.44	-60.38
CC1=C(CNC(=O)C(C2=CC=C(Cl)C=C2)[NH+](C)C)C=C(C(=O)[O-])O1	REAL300004881278	1	43	0.0	-75.07	370.50	8.72	-66.35
CC1=C(CNC(=O)C2=CC=C(C[NH+]3CCCC3)C=C2)C=C(C(=O)[O-])O1	REAL300004881292	0	47	0.0	-78.73	382.00	9.35	-69.38
CC1=C(CNC(=O)C2=CC=CC(C[NH+]3CCCCC3)=C2)C=C(C(=O)[O-])O1	REAL300004881299	0	50	0.0	-75.29	398.76	10.05	-65.24
CCN1CCC([NH+]2CCC(C(=O)NCC3=C(C)OC(C(=O)[O-])=C3)CC2)CC1	REAL300004881306	0	58	0.0	-76.46	429.93	7.42	-69.04
CC1=C(CNC(=O)C2=CC=C(C[NH+]3CC(C)OC(C)C3)C=C2)C=C(C(=O)[O-])O1	REAL300004881313	1	54	0.0	-82.00	432.07	9.08	-72.92
CC1=C(CNC(=O)CC2C[N@H+](CC3=CC=CC=C3)CCO2)C=C(C(=O)[O-])O1	REAL300004881324	1	51	0.0	-82.32	406.60	9.19	-73.13
CC1=C(CNC(=O)CC2C[N@@H+](CC3=CC=CC=C3)CCO2)C=C(C(=O)[O-])O1	REAL300004881324	1	51	0.0	-81.25	413.37	9.25	-72.00
CC1=C(CNC(=O)C2CCCC[N@@H+]2CC2=CC=CC=C2)C=C(C(=O)[O-])O1	REAL300004881339	0	50	0.0	-68.33	388.29	9.70	-58.63
CC1=C(CNC(=O)C2CCCC[N@H+]2CC2=CC=CC=C2)C=C(C(=O)[O-])O1	REAL300004881339	1	50	0.0	-70.55	388.64	9.72	-60.83
CC1=C(CNC(=O)C2=C(C)N(C3=CC=[NH+]C=C3)N=C2)C=C(C(=O)[O-])O1	REAL300004881341	1	41	0.0	-81.73	354.80	6.60	-75.13
CC1=C(CNC(=O)C2=CC=C(C[NH+]3CCCCC3)C=C2)C=C(C(=O)[O-])O1	REAL300004881349	0	50	0.0	-78.91	398.45	10.01	-68.90
CC1=C(CNC(=O)C2=NOC(C[NH+]3CCCC3)=C2)C=C(C(=O)[O-])O1	REAL300004881361	1	43	0.0	-80.76	362.45	6.80	-73.96
CC1=C(CNC(=O)C2=CC=C(CC[NH+](C)C)C=C2)C=C(C(=O)[O-])O1	REAL300004881362	0	46	0.0	-81.16	379.68	9.05	-72.11
CNC1=[NH+]C(C)=CC=C1C(=O)NCC1=C(C)OC(C(=O)[O-])=C1	REAL300004881373	1	39	0.0	-64.64	328.35	5.77	-58.87
CC1=C(CNC(=O)C2C[N@H+](CC3=CC=CC=C3)CCO2)C=C(C(=O)[O-])O1	REAL300004881374	1	48	0.0	-71.98	386.01	8.57	-63.41
CC1=C(CNC(=O)C2C[N@@H+](CC3=CC=CC=C3)CCO2)C=C(C(=O)[O-])O1	REAL300004881374	1	48	0.0	-76.76	393.57	8.76	-68.00
CC1=C(CNC(=O)C(C)[NH+]2CCC(CC3=CC=CC=C3)CC2)C=C(C(=O)[O-])O1	REAL300004881388	0	56	0.0	-71.56	437.27	11.17	-60.39
CC1=C(CNC(=O)C(C)[NH+]2CCSCC2)C=C(C(=O)[O-])O1	REAL300004881428	1	41	0.0	-71.76	334.42	6.55	-65.21
CC1=C(CNC(=O)C[N@H+](C)CCC2=CC=CC=C2)C=C(C(=O)[O-])O1	REAL300004881435	0	46	0.0	-75.91	378.17	9.15	-66.76
CC1=C(CNC(=O)C[N@@H+](C)CCC2=CC=CC=C2)C=C(C(=O)[O-])O1	REAL300004881435	1	46	0.0	-76.09	378.18	9.15	-66.94
COCCOCC[N@H+](C)CCC(=O)NCC1=C(C)OC(C(=O)[O-])=C1	REAL300004881436	0	50	0.0	-74.24	407.17	5.34	-68.90
COCCOCC[N@@H+](C)CCC(=O)NCC1=C(C)OC(C(=O)[O-])=C1	REAL300004881436	1	50	0.0	-75.77	407.22	5.34	-70.43
CC1=C(CNC(=O)CC2(O)CCC[N@@H+](C)C2)C=C(C(=O)[O-])O1	REAL300004881440	0	44	0.0	-72.56	346.49	5.16	-67.40
CC1=C(CNC(=O)CC2(O)CCC[N@H+](C)C2)C=C(C(=O)[O-])O1	REAL300004881440	1	44	0.0	-70.86	349.36	5.07	-65.79
CC1=C(CNC(=O)CCC[NH+]2CCN(C3=CC=CC=C3)CC2)C=C(C(=O)[O-])O1	REAL300004881450	0	55	0.0	-79.20	433.34	8.86	-70.34
CCCCCC[N@H+](C)CC(=O)NCC1=C(C)OC(C(=O)[O-])=C1	REAL300004881454	0	48	0.0	-73.05	382.76	8.46	-64.59
CCCCCC[N@@H+](C)CC(=O)NCC1=C(C)OC(C(=O)[O-])=C1	REAL300004881454	1	48	0.0	-72.98	382.76	8.47	-64.51
CC1=C(CNC(=O)C[N@@H+](C)C2CCSC2)C=C(C(=O)[O-])O1	REAL300004881483	0	41	0.0	-77.77	338.53	6.94	-70.83
CC1=C(CNC(=O)C[N@H+](C)C2CCSC2)C=C(C(=O)[O-])O1	REAL300004881483	1	41	0.0	-76.39	338.31	6.96	-69.43
CC1=C(CNC(=O)CCN2CC[NH+](C(C)C)CC2)C=C(C(=O)[O-])O1	REAL300004881498	0	51	0.0	-72.82	394.38	5.89	-66.93
CC1=C(CNC(=O)CC[NH+]2CCN(C(C)C)CC2)C=C(C(=O)[O-])O1	REAL300004881498	1	51	0.0	-74.21	390.71	5.69	-68.52
CC1=C(CNC(=O)CCCN2CC[NH+](C(C)C)CC2)C=C(C(=O)[O-])O1	REAL300004881499	0	54	0.0	-71.55	415.89	6.69	-64.86
CC1=C(CNC(=O)CCC[NH+]2CCN(C(C)C)CC2)C=C(C(=O)[O-])O1	REAL300004881499	1	54	0.0	-74.79	412.21	6.48	-68.31
CC1=C(CNC(=O)C2CCCC3CCC[N@@H+]32)C=C(C(=O)[O-])O1	REAL300004881500	0	44	0.0	-65.51	343.86	7.57	-57.94
CC1=C(CNC(=O)C2CCCC3CCC[N@H+]32)C=C(C(=O)[O-])O1	REAL300004881500	1	44	0.0	-68.55	335.73	7.28	-61.27
CC1=C(CNC(=O)C2=CN(CC[NH+](C)C)N=C2)C=C(C(=O)[O-])O1	REAL300004881502	0	43	0.0	-81.68	363.35	6.21	-75.47
CC1=C(CNC(=O)CC[NH+]2CCN(C3=CC(C)=CC=C3)CC2)C=C(C(=O)[O-])O1	REAL300004881509	0	55	0.0	-78.52	433.25	8.72	-69.80
CC1=C(CNC(=O)CC[NH+]2CCN(C3=CC=CC=C3)CC2)C=C(C(=O)[O-])O1	REAL300004881511	0	52	0.0	-78.53	411.84	8.05	-70.48
CC1=C(CNC(=O)C2CCC[N@H+](CC3=CC=CN=C3)C2)C=C(C(=O)[O-])O1	REAL300004881514	0	49	0.0	-73.96	388.78	8.26	-65.70
CC1=C(CNC(=O)C2CCC[N@@H+](CC3=CC=CN=C3)C2)C=C(C(=O)[O-])O1	REAL300004881514	1	49	0.0	-74.20	389.15	8.27	-65.93
CC1=C(CNC(=O)C(C)[N@@H+]2CCC3=CC=CC=C3C2)C=C(C(=O)[O-])O1	REAL300004881519	1	47	0.0	-72.04	374.08	9.28	-62.76
CC1=C(CNC(=O)C(C)[N@H+]2CCC3=CC=CC=C3C2)C=C(C(=O)[O-])O1	REAL300004881519	1	47	0.0	-72.49	377.42	9.08	-63.41
CC1=C(CNC(=O)CC2CC[N@H+](CC3=CC=CC=C3)C2)C=C(C(=O)[O-])O1	REAL300004881547	0	50	0.0	-78.05	404.17	9.92	-68.13
CC1=C(CNC(=O)CC2CC[N@@H+](CC3=CC=CC=C3)C2)C=C(C(=O)[O-])O1	REAL300004881547	1	50	0.0	-77.87	403.56	9.94	-67.93
CC1=C(CNC(=O)C2=NN(CC[NH+](C)C)C=C2)C=C(C(=O)[O-])O1	REAL300004881562	0	43	0.0	-81.64	363.72	6.21	-75.43
CC1=C(CNC(=O)C2=CC=NN2CC[NH+](C)C)C=C(C(=O)[O-])O1	REAL300004881563	0	43	0.0	-71.47	358.81	6.18	-65.29
CCC1=[NH+]C=CN1C(C)CC(=O)NCC1=C(C)OC(C(=O)[O-])=C1	REAL300004881569	1	44	0.0	-67.76	364.99	7.92	-59.84
CC1=C(CNC(=O)C2CCC[N@H+](CC3=CC=CC(F)=C3)C2)C=C(C(=O)[O-])O1	REAL300004881585	0	50	0.0	-75.73	400.33	10.17	-65.56
CC1=C(CNC(=O)C2CCC[N@@H+](CC3=CC=CC(F)=C3)C2)C=C(C(=O)[O-])O1	REAL300004881585	1	50	0.0	-73.80	400.68	10.19	-63.61
CC1=C(CNC(=O)C(C)C[NH+]2CCOCC2)C=C(C(=O)[O-])O1	REAL300004881590	0	44	0.0	-74.64	350.35	5.44	-69.20
CC1=C(CNC(=O)CC[NH+]2CCN(C3=CC=CC=N3)CC2)C=C(C(=O)[O-])O1	REAL300004881591	0	51	0.0	-78.56	409.60	7.47	-71.09
CC1=C(CNC(=O)C2CC[NH+](CC3=NC=CN3C)CC2)C=C(C(=O)[O-])O1	REAL300004881644	1	50	0.0	-82.60	396.58	8.14	-74.46
CC1=C(CNC(=O)C2CC[N@@H+](C3CCCCC3)C2)C=C(C(=O)[O-])O1	REAL300004881645	0	50	0.0	-72.00	385.30	8.70	-63.30
CC1=C(CNC(=O)C2CC[N@H+](C3CCCCC3)C2)C=C(C(=O)[O-])O1	REAL300004881645	1	50	0.0	-73.50	384.37	8.59	-64.91
CC1=C(CNC(=O)C23CCC[NH+](CCC2)C3)C=C(C(=O)[O-])O1	REAL300004881664	0	44	0.0	-74.02	336.43	6.92	-67.10
CC1=C(CNC(=O)C2CCC3CCCC[N@@H+]32)C=C(C(=O)[O-])O1	REAL300004881668	0	44	0.0	-66.34	346.96	7.66	-58.68
CC1=C(CNC(=O)C2CCC3CCCC[N@H+]32)C=C(C(=O)[O-])O1	REAL300004881668	1	44	0.0	-66.02	346.32	7.62	-58.40
CC1=C(CNC(=O)C2C[N@H+](CC3=CC=CC=C3)CC23CCOC3)C=C(C(=O)[O-])O1	REAL300004881670	0	55	0.0	-80.57	432.58	8.76	-71.81
CC1=C(CNC(=O)C2C[N@@H+](CC3=CC=CC=C3)CC23CCOC3)C=C(C(=O)[O-])O1	REAL300004881670	1	55	0.0	-76.87	431.42	8.83	-68.04
CC1=C(CNC(=O)C(C)(C)C[NH+]2CCOCC2)C=C(C(=O)[O-])O1	REAL300004881677	0	47	0.0	-73.11	359.83	5.79	-67.32
CC1=C(CNC(=O)C2CC[N@@H+](C(C)C)CC2C2=CN(C)N=C2)C=C(C(=O)[O-])O1	REAL300004881682	0	56	0.0	-78.77	422.16	7.98	-70.79
CC1=C(CNC(=O)C2CC[N@H+](C(C)C)CC2C2=CN(C)N=C2)C=C(C(=O)[O-])O1	REAL300004881682	1	56	0.0	-72.45	421.78	7.96	-64.49
CC1=C(CNC(=O)C2CC[N@@H+](C)CC2C2=CN(C)N=C2)C=C(C(=O)[O-])O1	REAL300004881683	0	50	0.0	-80.61	384.99	6.76	-73.85
CC1=C(CNC(=O)C2CC[N@H+](C)CC2C2=CN(C)N=C2)C=C(C(=O)[O-])O1	REAL300004881683	1	50	0.0	-79.51	403.04	7.52	-71.99
CC1=C(CNC(=O)C2=CC=CC(CN3CC[NH+](C)CC3)=C2)C=C(C(=O)[O-])O1	REAL300004881688	0	52	0.0	-75.53	415.82	7.62	-67.91
CC1=C(CNC(=O)C2=CC=C(CN3CC[NH+](C)CC3)C=C2)C=C(C(=O)[O-])O1	REAL300004881689	0	52	0.0	-77.19	414.93	7.44	-69.75
CC1=C(CNC(=O)C2=CC=C(C[NH+]3CCN(C)CC3)C=C2)C=C(C(=O)[O-])O1	REAL300004881689	1	52	0.0	-79.71	415.27	7.50	-72.21
CC[NH+](CC)CCOC1=CC=C(C(=O)NCC2=C(C)OC(C(=O)[O-])=C2)C=C1	REAL300004881690	0	53	0.0	-76.66	422.18	9.32	-67.34
CC1=C(CNC(=O)C2CC[NH+](C(C)C)CC2)C=C(C(=O)[O-])O1	REAL300004881696	0	46	0.0	-73.91	354.28	7.32	-66.59
CC1=C(CNC(=O)C2=CC=C(C[NH+]3CCC(CO)CC3)C=C2)C=C(C(=O)[O-])O1	REAL300004881810	0	54	0.0	-81.51	430.43	7.36	-74.15
CC1=C(CNC(=O)C2=CC=CC(C[NH+](C)C)=C2)C=C(C(=O)[O-])O1	REAL300004881814	0	43	0.0	-77.54	357.19	8.20	-69.34
CC1=C(CNC(=O)C2CCC[N@H+](CC3=CC=CC=C3)C2)C=C(C(=O)[O-])O1	REAL300004881815	0	50	0.0	-70.75	393.93	10.10	-60.65
CC1=C(CNC(=O)C2CCC[N@@H+](CC3=CC=CC=C3)C2)C=C(C(=O)[O-])O1	REAL300004881815	1	50	0.0	-71.21	393.86	10.10	-61.11
C#CC[NH+]1CCC(C(=O)NCC2=C(C)OC(C(=O)[O-])=C2)CC1	REAL300004881881	0	42	0.0	-77.21	348.29	7.52	-69.69
CCC[N@@H+]1CCCCC1C(=O)NCC1=C(C)OC(C(=O)[O-])=C1	REAL300004881883	0	46	0.0	-69.84	351.29	7.56	-62.28
CCC[N@H+]1CCCCC1C(=O)NCC1=C(C)OC(C(=O)[O-])=C1	REAL300004881883	1	46	0.0	-68.59	360.33	7.69	-60.90
CC1=C(CNC(=O)C2=CC=CC=C2C[NH+](C)C)C=C(C(=O)[O-])O1	REAL300004881885	0	43	0.0	-66.98	349.93	8.43	-58.55
CC[NH+]1CCN(CCC(=O)NCC2=C(C)OC(C(=O)[O-])=C2)CC1	REAL300004881887	0	48	0.0	-74.45	377.14	5.34	-69.11
CCN1CC[NH+](CCC(=O)NCC2=C(C)OC(C(=O)[O-])=C2)CC1	REAL300004881887	1	48	0.0	-74.10	377.65	5.37	-68.73
CC1=C(CNC(=O)C(C(C)C)[NH+]2CCCCC2)C=C(C(=O)[O-])O1	REAL300004881889	0	49	0.0	-65.73	367.41	8.78	-56.95
CC1=C(CNC(=O)C(C2=CC=CC=C2)[NH+](C)C)C=C(C(=O)[O-])O1	REAL300004881890	1	43	0.0	-71.05	353.77	8.20	-62.85
CC1=C(CNC(=O)C2(O)CC[N@H+](CC3=CC=CC=C3)C2)C=C(C(=O)[O-])O1	REAL300004881894	0	48	0.0	-71.97	392.03	6.14	-65.83
CC1=C(CNC(=O)C2(O)CC[N@@H+](CC3=CC=CC=C3)C2)C=C(C(=O)[O-])O1	REAL300004881894	1	48	0.0	-72.00	392.67	6.15	-65.85
CC1=C(CNC(=O)CCN2C=C[NH+]=C2C(C)C)C=C(C(=O)[O-])O1	REAL300004881900	1	44	0.0	-67.09	364.46	7.87	-59.22
CC1=C(CNC(=O)C2=C(C[NH+](C)C)C3=CC=CC=C3O2)C=C(C(=O)[O-])O1	REAL300004881901	0	46	0.0	-70.65	378.39	8.52	-62.13
CC1=C(CNC(=O)C2CCC[N@@H+]2C2CCCC2)C=C(C(=O)[O-])O1	REAL300004881906	0	47	0.0	-68.15	361.90	8.23	-59.92
CC1=C(CNC(=O)C2CCC[N@H+]2C2CCCC2)C=C(C(=O)[O-])O1	REAL300004881906	1	47	0.0	-68.13	365.40	8.12	-60.01
CC1=C(CNC(=O)C(C(C)C)[NH+]2CC(C)OC(C)C2)C=C(C(=O)[O-])O1	REAL300004881935	1	53	0.0	-67.67	395.16	7.71	-59.96
CC1=C(CNC(=O)C(C)[NH+]2CCCCCC2)C=C(C(=O)[O-])O1	REAL300004881936	0	46	0.0	-67.53	350.14	7.50	-60.03
CC1=C(CNC(=O)C2=CC=C3NC4=C(C[N@H+](C)CC4)C3=C2)C=C(C(=O)[O-])O1	REAL300004881972	1	48	0.0	-81.47	391.98	8.63	-72.84
CC1=C(CNC(=O)C2=CC=C3NC4=C(C[N@@H+](C)CC4)C3=C2)C=C(C(=O)[O-])O1	REAL300004881972	1	48	0.0	-81.13	392.19	8.61	-72.52
CC[NH+](CC)CC1=CC=C(C(=O)NCC2=C(C)OC(C(=O)[O-])=C2)O1	REAL300004882030	0	46	0.0	-74.28	378.90	7.89	-66.39
CC1=C(CNC(=O)CCCC[NH+]2CCCC2)C=C(C(=O)[O-])O1	REAL300004882031	0	46	0.0	-73.98	370.37	8.03	-65.95
CC1=C(CNC(=O)C2CCN(C3=CC=C(C)C=[NH+]3)CC2)C=C(C(=O)[O-])O1	REAL300004882033	1	49	0.0	-70.57	393.07	7.79	-62.78
CC1=C(CNC(=O)C[N@@H+](C)CC2=CC=CC=C2)C=C(C(=O)[O-])O1	REAL300004882034	1	43	0.0	-75.81	355.69	8.30	-67.51
CC1=C(CNC(=O)C[N@H+](C)CC2=CC=CC=C2)C=C(C(=O)[O-])O1	REAL300004882034	1	43	0.0	-75.67	355.70	8.30	-67.37
CC1=C(CNC(=O)C2=CC=C(N3CC[NH+](C(C)C)CC3)C=C2)C=C(C(=O)[O-])O1	REAL300004882038	0	55	0.0	-77.16	425.20	8.57	-68.59
CC1=C(CNC(=O)C2=CN(C3=CC=[NH+]C=C3)N=C2)C=C(C(=O)[O-])O1	REAL300004882052	1	38	0.0	-80.65	338.34	6.15	-74.50
CC1=C(CNC(=O)C2=NOC(C[NH+](C)C)=C2)C=C(C(=O)[O-])O1	REAL300004882081	1	39	0.0	-82.35	338.15	5.74	-76.61
CC1=C(CNC(=O)C2C[N@@H+](CC3=CC=CC=C3)CC2C)C=C(C(=O)[O-])O1	REAL300004882087	0	50	0.0	-75.80	400.61	9.74	-66.06
CC1=C(CNC(=O)C2C[N@H+](CC3=CC=CC=C3)CC2C)C=C(C(=O)[O-])O1	REAL300004882087	1	50	0.0	-77.94	403.88	9.81	-68.13
CC1=C(CNC(=O)C=CC2=CC=C(OCC[NH+](C)C)C=C2)C=C(C(=O)[O-])O1	REAL300004882111	0	51	0.0	-79.02	421.53	9.17	-69.85
CC1=C(CNC(=O)COC2CC[NH+](C)CC2)C=C(C(=O)[O-])O1	REAL300004882128	0	44	0.0	-78.89	358.99	6.81	-72.08
CC1=C(CNC(=O)C2=CC=C(C[NH+]3CCCCC3)O2)C=C(C(=O)[O-])O1	REAL300004882134	0	47	0.0	-76.17	385.19	8.39	-67.78
CC1=C(CNC(=O)[C@H]2C[N@@H+](C(C)(C)C)C[C@@H]2C(F)(F)F)C=C(C(=O)[O-])O1	REAL300004882175	0	49	0.0	-71.78	392.91	7.88	-63.90
CC1=C(CNC(=O)[C@H]2C[N@H+](C(C)(C)C)C[C@@H]2C(F)(F)F)C=C(C(=O)[O-])O1	REAL300004882175	1	49	0.0	-68.27	391.69	8.00	-60.27
CCC[N@@H+]1CCCC(C(=O)NCC2=C(C)OC(C(=O)[O-])=C2)C1	REAL300004882319	0	46	0.0	-68.28	356.53	7.93	-60.35
CCC[N@H+]1CCCC(C(=O)NCC2=C(C)OC(C(=O)[O-])=C2)C1	REAL300004882319	1	46	0.0	-67.04	356.91	7.96	-59.08
CC1=C(CNC(=O)C2CCC[N@H+]2CC(C)C)C=C(C(=O)[O-])O1	REAL300004882351	0	46	0.0	-69.99	357.99	7.36	-62.63
CC1=C(CNC(=O)C2CCC[N@@H+]2CC(C)C)C=C(C(=O)[O-])O1	REAL300004882351	1	46	0.0	-68.01	358.38	7.38	-60.63
CC1=C(CNC(=O)C[NH+]2CCC(CO)CC2)C=C(C(=O)[O-])O1	REAL300004882354	1	44	0.0	-74.58	352.83	3.89	-70.69
CC1=C(CNC(=O)[C@]23CC[C@H]2C[N@H+](CC2=CC=CC=C2)C3)C=C(C(=O)[O-])O1	REAL300004882448	0	51	0.0	-74.28	407.51	10.19	-64.09
CC1=C(CNC(=O)[C@]23CC[C@H]2C[N@@H+](CC2=CC=CC=C2)C3)C=C(C(=O)[O-])O1	REAL300004882448	1	51	0.0	-75.35	410.25	10.17	-65.18
CC1=C(CNC(=O)C2CCC[N@@H+](C(C)C)C2)C=C(C(=O)[O-])O1	REAL300004882575	0	46	0.0	-67.25	351.68	7.71	-59.54
CC1=C(CNC(=O)C2CCC[N@H+](C(C)C)C2)C=C(C(=O)[O-])O1	REAL300004882575	1	46	0.0	-65.77	351.66	7.70	-58.07
CC1=C(CNC(=O)C2C[N@@H+](C)CC2C(F)(F)F)C=C(C(=O)[O-])O1	REAL300004882576	0	40	0.0	-80.44	329.11	6.76	-73.68
CC1=C(CNC(=O)C2C[N@H+](C)CC2C(F)(F)F)C=C(C(=O)[O-])O1	REAL300004882576	1	40	0.0	-77.26	335.32	6.41	-70.85
CC1=C(C)[NH+]=C(CCC(=O)NCC2=C(C)OC(C(=O)[O-])=C2)N1	REAL300004882602	1	41	0.0	-68.06	349.28	6.00	-62.06
CC1=C(CNC(=O)C2=CC=CC(CC[NH+](C)C)=C2)C=C(C(=O)[O-])O1	REAL300004883076	0	46	0.0	-78.59	379.68	9.03	-69.56
CC1=C(CNC(=O)C2=CC=C(OCC[NH+](C)C)C=C2)C=C(C(=O)[O-])O1	REAL300004883082	0	47	0.0	-78.33	386.98	7.99	-70.34
CC1=C(CNC(=O)CC2CC[NH+](CC3=CC=CC=C3)CC2)C=C(C(=O)[O-])O1	REAL300004883172	0	53	0.0	-74.77	418.75	10.65	-64.12
CC1=C(CNC(=O)C2=CC=C(C[N@@H+]3CCOC(C)C3)C=C2)C=C(C(=O)[O-])O1	REAL300004883174	1	51	0.0	-81.19	404.55	8.37	-72.82
CC1=C(CNC(=O)C2=CC=C(C[N@H+]3CCOC(C)C3)C=C2)C=C(C(=O)[O-])O1	REAL300004883174	1	51	0.0	-81.38	404.60	8.37	-73.01
CC1=C(CNC(=O)[C@H]2CC[C@@H]([NH+](C)C)CC2)C=C(C(=O)[O-])O1	REAL300004883217	0	46	0.0	-67.08	351.33	7.39	-59.69
CC1=C(CNC(=O)C2CCC[N@@H+](CC(C)C)C2)C=C(C(=O)[O-])O1	REAL300004883283	0	49	0.0	-71.27	380.22	8.43	-62.84
CC1=C(CNC(=O)C2CCC[N@H+](CC(C)C)C2)C=C(C(=O)[O-])O1	REAL300004883283	1	49	0.0	-71.27	380.22	8.43	-62.84
CC1=C(CNC(=O)C2=CC=C(CN(C)C)O2)C=C(C(=O)[O-])O1	REAL300004883288	0	40	0.0	-77.69	343.59	6.52	-71.17
CC1=C(CNC(=O)C2=CC=C(C[NH+](C)C)O2)C=C(C(=O)[O-])O1	REAL300004883288	1	40	0.0	-77.69	343.59	6.52	-71.17
CC1=C(CNC(=O)C(C)(C)C2CCC[N@@H+](C)C2)C=C(C(=O)[O-])O1	REAL300004883293	0	49	0.0	-76.43	361.38	7.39	-69.04
CC1=C(CNC(=O)C(C)(C)C2CCC[N@H+](C)C2)C=C(C(=O)[O-])O1	REAL300004883293	1	49	0.0	-76.43	361.38	7.39	-69.04
CC1=C(CNC(=O)C23CC(C2)C[N@@H+]3C2CC2)C=C(C(=O)[O-])O1	REAL300004883296	0	42	0.0	-68.43	332.56	7.87	-60.56
O=C([O-])C1CCC[N@H+](CC(=O)NC2=CC=C(OCCF)C=C2)C1	REAL300004883369	0	44	0.0	-52.25	342.49	7.70	-44.55
O=C([O-])C1CCC[N@H+](CC(=O)N2CCCC(N3CCCS3(=O)=O)CC2)C1	REAL300004883485	0	55	0.0	-55.03	404.86	6.25	-48.78
O=C([O-])C1CCC[N@@H+](CC(=O)N2CCCC(N3CCCS3(=O)=O)CC2)C1	REAL300004883485	1	55	0.0	-55.03	404.86	6.25	-48.78
O=C([O-])C1CCC[N@H+](CC(=O)N2CC3CCS(=O)(=O)CC3C2)C1	REAL300004883607	0	47	0.0	-57.80	354.81	5.09	-52.71
CC(C)C1=NOC=C1CNC(=O)C[N@@H+]1CCCC(C(=O)[O-])C1	REAL300004883731	0	45	0.0	-52.37	355.47	6.71	-45.66
O=C([O-])C1CCC[N@H+](CC(=O)NCC2=CC=CC(OC(F)F)=C2)C1	REAL300004883888	0	44	0.0	-49.56	349.75	6.98	-42.58
O=C([O-])[C@@H]1CCCC[C@@H]1CNC(=O)C1CC[NH+](CC2=CC=CC=C2)CC1	REAL300004885301	0	56	0.0	-80.56	407.25	10.91	-69.65
O=C([O-])[C@@H]1CCCC[C@@H]1CNC(=O)C1CCC[N@@H+]1CC1=CC=CC=C1	REAL300004886057	0	53	0.0	-65.87	383.98	9.77	-56.10
O=C([O-])[C@@H]1CCCC[C@@H]1CNC(=O)C1CCC[N@H+]1CC1=CC=CC=C1	REAL300004886057	1	53	0.0	-67.32	389.95	10.33	-56.99
O=C([O-])[C@@H]1CCCC[C@@H]1CNC(=O)C1CCC[N@@H+]1CC1=CC=C(Cl)C=C1	REAL300004886914	1	53	0.0	-70.56	408.20	10.90	-59.66
O=C([O-])[C@@H]1CCCC[C@@H]1CNC(=O)C1CCC[N@H+]1CC1=CC=C(Cl)C=C1	REAL300004886914	1	53	0.0	-69.62	408.43	10.81	-58.81
O=C([O-])[C@@H]1CCCC[C@@H]1CNC(=O)C1CC[NH+](C2CC2)CC1	REAL300004886991	0	50	0.0	-74.65	360.09	8.76	-65.89
CC1=[NH+]C=C2CCC(C(=O)NC[C@H]3CCCC[C@H]3C(=O)[O-])CN21	REAL300004887021	1	48	0.0	-66.89	354.30	8.32	-58.57
O=C([O-])[C@@H]1CCCC[C@@H]1CNC(=O)C(C[NH+]1CCCC1)C1=CC=CC=C1	REAL300004887022	0	56	0.0	-72.79	400.07	10.89	-61.90
CC1=NC(C[NH+]2CCC(C(=O)NC[C@H]3CCCC[C@H]3C(=O)[O-])CC2)=CS1	REAL300004887096	1	55	0.0	-80.19	414.66	8.68	-71.51
CC(C(=O)NC[C@H]1CCCC[C@H]1C(=O)[O-])N1CC[NH+](C)CC1	REAL300004887097	1	51	0.0	-72.36	357.42	5.42	-66.94
C[NH+](C)CCOC1=CC=C(CCC(=O)NC[C@H]2CCCC[C@H]2C(=O)[O-])C=C1	REAL300004887183	0	59	0.0	-82.22	442.01	10.38	-71.84
C[N@H+](CC1=CC=CC=C1)CC1=CC=CC(C(=O)NC[C@H]2CCCC[C@H]2C(=O)[O-])=C1	REAL300004887195	0	59	0.0	-81.84	441.32	12.69	-69.15
C[N@@H+](CC1=CC=CC=C1)CC1=CC=CC(C(=O)NC[C@H]2CCCC[C@H]2C(=O)[O-])=C1	REAL300004887195	1	59	0.0	-82.69	441.22	12.68	-70.01
CC1(C(=O)NC[C@H]2CCCC[C@H]2C(=O)[O-])CC[NH+](CC2=CC=CC=C2)CC1	REAL300004887197	0	59	0.0	-72.93	421.73	11.27	-61.66
O=C([O-])[C@@H]1CCCC[C@@H]1CNC(=O)C1=CN2C=[NH+]C=C2C=C1	REAL300004887256	0	41	0.0	-73.82	316.36	9.18	-64.64
C[NH+](C)CC1(C(=O)NC[C@H]2CCCC[C@H]2C(=O)[O-])CCCCC1	REAL300004887286	0	55	0.0	-63.04	371.17	9.22	-53.82
C[N@H+](CCC(=O)NC[C@H]1CCCC[C@H]1C(=O)[O-])C1CCCCC1	REAL300004887290	0	55	0.0	-73.76	386.36	9.20	-64.56
C[N@@H+](CCC(=O)NC[C@H]1CCCC[C@H]1C(=O)[O-])C1CCCCC1	REAL300004887290	1	55	0.0	-74.34	386.37	9.21	-65.13
O=C([O-])[C@@H]1CCCC[C@@H]1CNC(=O)C1CCCC[N@@H+]1CC1=CC=C(F)C=C1	REAL300004887313	1	56	0.0	-71.68	411.46	10.81	-60.87
O=C([O-])[C@@H]1CCCC[C@@H]1CNC(=O)C1CCCC[N@H+]1CC1=CC=C(F)C=C1	REAL300004887313	1	56	0.0	-71.81	402.12	10.66	-61.15
O=C([O-])[C@@H]1CCCC[C@@H]1CNC(=O)C1CCC[N@@H+]1CC1=CC=C(F)C=C1	REAL300004887314	1	53	0.0	-71.55	397.88	10.44	-61.11
O=C([O-])[C@@H]1CCCC[C@@H]1CNC(=O)C1CCC[N@H+]1CC1=CC=C(F)C=C1	REAL300004887314	1	53	0.0	-70.49	398.11	10.35	-60.14
O=C([O-])[C@@H]1CCCC[C@@H]1CNC(=O)C1=CC=C(NC2=CC=[NH+]C=C2)C=C1	REAL300004887370	0	49	0.0	-84.75	375.30	8.23	-76.52
C[NH+](C)CCN1N=CC(C(=O)NC[C@H]2CCCC[C@H]2C(=O)[O-])=C1C1=CC=CC=C1	REAL300004887375	0	59	0.0	-83.87	441.23	10.37	-73.50
O=C([O-])[C@@H]1CCCC[C@@H]1CNC(=O)C1CCCC[N@@H+]1C1CCCC1	REAL300004887399	0	56	0.0	-64.37	383.43	9.38	-54.99
O=C([O-])[C@@H]1CCCC[C@@H]1CNC(=O)C1CCCC[N@H+]1C1CCCC1	REAL300004887399	1	56	0.0	-62.90	383.53	9.43	-53.47
O=C([O-])[C@@H]1CCCC[C@@H]1CNC(=O)C1CCC([NH+]2CCOCC2)CC1	REAL300004887400	0	57	0.0	-64.11	391.38	7.78	-56.33
CC1=[NH+]C=CN1CCCC(=O)NC[C@H]1CCCC[C@H]1C(=O)[O-]	REAL300004887432	1	47	0.0	-70.88	357.17	8.57	-62.31
O=C(CCCC[NH+]1CCOCC1)NC[C@H]1CCCC[C@H]1C(=O)[O-]	REAL300004887433	1	53	0.0	-78.57	383.66	7.23	-71.34
CC[N@H+](CC1=CC=C(C(=O)NC[C@H]2CCCC[C@H]2C(=O)[O-])C=C1)C(C)C	REAL300004887435	0	58	0.0	-82.07	412.91	10.67	-71.40
CC[N@@H+](CC1=CC=C(C(=O)NC[C@H]2CCCC[C@H]2C(=O)[O-])C=C1)C(C)C	REAL300004887435	1	58	0.0	-83.23	404.30	10.38	-72.85
O=C([O-])[C@@H]1CCCC[C@@H]1CNC(=O)C1CC[N@H+](CC2=CC=CC=C2)C1	REAL300004887459	0	53	0.0	-73.54	392.18	10.14	-63.40
O=C([O-])[C@@H]1CCCC[C@@H]1CNC(=O)C1CC[N@@H+](CC2=CC=CC=C2)C1	REAL300004887459	1	53	0.0	-73.70	391.70	10.05	-63.65
O=C([O-])[C@@H]1CCCC[C@@H]1CNC(=O)C1CC[NH+](C2CCSC2)CC1	REAL300004887460	0	54	0.0	-80.50	386.27	9.17	-71.33
C[NH+]1CCN(C(C(=O)NC[C@H]2CCCC[C@H]2C(=O)[O-])C2=CC=CC=C2)CC1	REAL300004887488	1	58	0.0	-74.54	422.36	8.91	-65.63
O=C(CC1([NH+]2CCOCC2)CCCC1)NC[C@H]1CCCC[C@H]1C(=O)[O-]	REAL300004887489	0	57	0.0	-73.47	383.46	7.42	-66.05
CC(C(=O)NC[C@H]1CCCC[C@H]1C(=O)[O-])[N@H+](C)CC1=CC=CC=C1	REAL300004887494	0	52	0.0	-67.95	381.22	9.66	-58.29
CC(C(=O)NC[C@H]1CCCC[C@H]1C(=O)[O-])[N@@H+](C)CC1=CC=CC=C1	REAL300004887494	1	52	0.0	-69.16	380.82	9.66	-59.50
O=C([O-])[C@@H]1CCCC[C@@H]1CNC(=O)C1CCC[N@H+](CCC2=CC=CC=C2)C1	REAL300004887505	0	59	0.0	-76.41	429.81	11.74	-64.67
O=C([O-])[C@@H]1CCCC[C@@H]1CNC(=O)C1CCC[N@@H+](CCC2=CC=CC=C2)C1	REAL300004887505	1	59	0.0	-68.36	425.36	11.88	-56.48
C[NH+](C)CC1=CC=C(C(=O)NC[C@H]2CCCC[C@H]2C(=O)[O-])C=N1	REAL300004887533	0	48	0.0	-80.14	360.12	7.31	-72.83
CCC[NH+](CCC)CCCC(=O)NC[C@H]1CCCC[C@H]1C(=O)[O-]	REAL300004887544	0	57	0.0	-73.65	407.94	9.85	-63.80
O=C([O-])[C@@H]1CCCC[C@@H]1CNC(=O)C(C1=CC=CC=C1)[NH+]1CCC(O)CC1	REAL300004887545	1	57	0.0	-69.46	414.25	7.53	-61.93
CC[N@H+](C)C(C(=O)NC[C@H]1CCCC[C@H]1C(=O)[O-])C1=CC=CC=C1	REAL300004887546	0	52	0.0	-62.84	378.78	9.70	-53.14
CC[N@@H+](C)C(C(=O)NC[C@H]1CCCC[C@H]1C(=O)[O-])C1=CC=CC=C1	REAL300004887546	1	52	0.0	-62.10	378.84	9.75	-52.35
CC[NH+](CC)C(C(=O)NC[C@H]1CCCC[C@H]1C(=O)[O-])C1=CC=CC=C1	REAL300004887551	0	55	0.0	-63.87	385.38	9.86	-54.01
CC(C)C1=[NH+]C=CN1CC(=O)NC[C@H]1CCCC[C@H]1C(=O)[O-]	REAL300004887557	1	47	0.0	-65.73	353.60	8.34	-57.39
C[NH+](C)C(C(=O)NC[C@H]1CCCC[C@H]1C(=O)[O-])C1=CC=C(Cl)C=C1	REAL300004887559	1	49	0.0	-71.00	377.92	9.61	-61.39
O=C([O-])[C@@H]1CCCC[C@@H]1CNC(=O)C1=CC=C(C[NH+]2CCCC2)C=C1	REAL300004887573	0	53	0.0	-85.20	389.12	10.16	-75.04
O=C([O-])[C@@H]1CCCC[C@@H]1CNC(=O)C1=CC=CC(C[NH+]2CCCCC2)=C1	REAL300004887580	0	56	0.0	-77.98	406.17	10.94	-67.04
CCN1CCC([NH+]2CCC(C(=O)NC[C@H]3CCCC[C@H]3C(=O)[O-])CC2)CC1	REAL300004887587	0	64	0.0	-77.42	439.91	8.50	-68.92
CC1C[NH+](CC2=CC=C(C(=O)NC[C@H]3CCCC[C@H]3C(=O)[O-])C=C2)CC(C)O1	REAL300004887594	1	60	0.0	-87.48	433.40	9.98	-77.50
O=C(CC1C[N@H+](CC2=CC=CC=C2)CCO1)NC[C@H]1CCCC[C@H]1C(=O)[O-]	REAL300004887605	1	57	0.0	-81.26	420.96	10.10	-71.16
O=C(CC1C[N@@H+](CC2=CC=CC=C2)CCO1)NC[C@H]1CCCC[C@H]1C(=O)[O-]	REAL300004887605	1	57	0.0	-81.54	410.19	9.68	-71.86
O=C([O-])[C@@H]1CCCC[C@@H]1CNC(=O)C1CCCC[N@@H+]1CC1=CC=CC=C1	REAL300004887621	0	56	0.0	-68.02	405.25	10.74	-57.28
O=C([O-])[C@@H]1CCCC[C@@H]1CNC(=O)C1CCCC[N@H+]1CC1=CC=CC=C1	REAL300004887621	1	56	0.0	-67.67	395.68	10.59	-57.08
CC1=C(C(=O)NC[C@H]2CCCC[C@H]2C(=O)[O-])C=NN1C1=CC=[NH+]C=C1	REAL300004887623	1	47	0.0	-81.74	361.95	7.56	-74.18
O=C([O-])[C@@H]1CCCC[C@@H]1CNC(=O)C1=CC=C(C[NH+]2CCCCC2)C=C1	REAL300004887631	0	56	0.0	-85.21	406.38	10.92	-74.29
O=C([O-])[C@@H]1CCCC[C@@H]1CNC(=O)C1=NOC(C[NH+]2CCCC2)=C1	REAL300004887643	1	49	0.0	-78.77	371.66	7.89	-70.88
C[NH+](C)CCC1=CC=C(C(=O)NC[C@H]2CCCC[C@H]2C(=O)[O-])C=C1	REAL300004887644	0	52	0.0	-88.10	387.32	9.90	-78.20
CNC1=[NH+]C(C)=CC=C1C(=O)NC[C@H]1CCCC[C@H]1C(=O)[O-]	REAL300004887655	1	45	0.0	-64.21	335.51	6.74	-57.47
O=C([O-])[C@@H]1CCCC[C@@H]1CNC(=O)C1C[N@H+](CC2=CC=CC=C2)CCO1	REAL300004887656	1	54	0.0	-85.96	400.60	9.63	-76.33
O=C([O-])[C@@H]1CCCC[C@@H]1CNC(=O)C1C[N@@H+](CC2=CC=CC=C2)CCO1	REAL300004887656	1	54	0.0	-84.54	400.33	9.69	-74.85
CC(C(=O)NC[C@H]1CCCC[C@H]1C(=O)[O-])[NH+]1CCC(CC2=CC=CC=C2)CC1	REAL300004887670	0	62	0.0	-66.23	438.37	12.06	-54.17
CC(C(=O)NC[C@H]1CCCC[C@H]1C(=O)[O-])[NH+]1CCSCC1	REAL300004887710	1	47	0.0	-68.58	345.72	7.56	-61.02
C[N@H+](CCC1=CC=CC=C1)CC(=O)NC[C@H]1CCCC[C@H]1C(=O)[O-]	REAL300004887717	0	52	0.0	-70.86	385.83	10.00	-60.86
C[N@@H+](CCC1=CC=CC=C1)CC(=O)NC[C@H]1CCCC[C@H]1C(=O)[O-]	REAL300004887717	1	52	0.0	-71.70	385.60	10.05	-61.65
COCCOCC[N@H+](C)CCC(=O)NC[C@H]1CCCC[C@H]1C(=O)[O-]	REAL300004887718	0	56	0.0	-72.76	413.54	6.26	-66.50
COCCOCC[N@@H+](C)CCC(=O)NC[C@H]1CCCC[C@H]1C(=O)[O-]	REAL300004887718	1	56	0.0	-73.58	413.58	6.26	-67.32
C[N@@H+]1CCCC(O)(CC(=O)NC[C@H]2CCCC[C@H]2C(=O)[O-])C1	REAL300004887722	0	50	0.0	-71.86	353.66	6.10	-65.76
C[N@H+]1CCCC(O)(CC(=O)NC[C@H]2CCCC[C@H]2C(=O)[O-])C1	REAL300004887722	1	50	0.0	-64.63	356.51	6.03	-58.60
O=C([O-])[C@@H]1CCCC[C@@H]1CNC(=O)CCC[NH+]1CCN(C2=CC=CC=C2)CC1	REAL300004887732	0	61	0.0	-78.63	439.69	9.78	-68.85
O=C([O-])[C@@H]1CCCC[C@@H]1CNC(=O)C1CCCC[N@@H+]1CC1=CC=NC=C1	REAL300004887733	1	55	0.0	-68.08	390.77	8.85	-59.23
O=C([O-])[C@@H]1CCCC[C@@H]1CNC(=O)C1CCCC[N@H+]1CC1=CC=NC=C1	REAL300004887733	1	55	0.0	-71.92	390.70	8.85	-63.07
O=C([O-])[C@@H]1CCCC[C@@H]1CNC(=O)C1CCCC[N@@H+]1CC1=CC=CN=C1	REAL300004887734	1	55	0.0	-64.94	399.74	8.96	-55.98
O=C([O-])[C@@H]1CCCC[C@@H]1CNC(=O)C1CCCC[N@H+]1CC1=CC=CN=C1	REAL300004887734	1	55	0.0	-65.67	389.51	8.86	-56.81
CCCCCC[N@H+](C)CC(=O)NC[C@H]1CCCC[C@H]1C(=O)[O-]	REAL300004887736	0	54	0.0	-69.04	390.41	9.33	-59.71
CCCCCC[N@@H+](C)CC(=O)NC[C@H]1CCCC[C@H]1C(=O)[O-]	REAL300004887736	1	54	0.0	-69.66	390.19	9.35	-60.31
O=C([O-])[C@@H]1CCCC[C@@H]1CNC(=O)C1=CC2=C[NH+]=CN2C=C1	REAL300004887748	1	41	0.0	-80.72	316.63	9.18	-71.54
C[N@H+](CC(=O)NC[C@H]1CCCC[C@H]1C(=O)[O-])C1CCSC1	REAL300004887766	0	47	0.0	-71.73	345.52	7.91	-63.82
C[N@@H+](CC(=O)NC[C@H]1CCCC[C@H]1C(=O)[O-])C1CCSC1	REAL300004887766	1	47	0.0	-73.15	347.31	7.85	-65.30
CC(C)[NH+]1CCN(CCC(=O)NC[C@H]2CCCC[C@H]2C(=O)[O-])CC1	REAL300004887781	0	57	0.0	-74.17	397.59	6.61	-67.56
CC(C)N1CC[NH+](CCC(=O)NC[C@H]2CCCC[C@H]2C(=O)[O-])CC1	REAL300004887781	1	57	0.0	-73.32	399.80	6.59	-66.73
CC(C)[NH+]1CCN(CCCC(=O)NC[C@H]2CCCC[C@H]2C(=O)[O-])CC1	REAL300004887782	0	60	0.0	-74.45	418.30	7.39	-67.06
CC(C)N1CC[NH+](CCCC(=O)NC[C@H]2CCCC[C@H]2C(=O)[O-])CC1	REAL300004887782	1	60	0.0	-74.30	418.76	7.42	-66.88
O=C([O-])[C@@H]1CCCC[C@@H]1CNC(=O)C1CCCC2CCC[N@@H+]21	REAL300004887783	0	50	0.0	-60.59	350.80	8.51	-52.08
O=C([O-])[C@@H]1CCCC[C@@H]1CNC(=O)C1CCCC2CCC[N@H+]21	REAL300004887783	1	50	0.0	-64.47	342.43	8.20	-56.27
C[NH+](C)CCN1C=C(C(=O)NC[C@H]2CCCC[C@H]2C(=O)[O-])C=N1	REAL300004887785	0	49	0.0	-82.09	370.50	7.17	-74.92
CC1=CC=CC(N2CC[NH+](CCC(=O)NC[C@H]3CCCC[C@H]3C(=O)[O-])CC2)=C1	REAL300004887792	0	61	0.0	-77.43	442.18	9.62	-67.81
O=C([O-])[C@@H]1CCCC[C@@H]1CNC(=O)CC[NH+]1CCN(C2=CC=CC=C2)CC1	REAL300004887794	0	58	0.0	-77.41	420.74	8.96	-68.45
O=C([O-])[C@@H]1CCCC[C@@H]1CNC(=O)C1CCC[N@H+](CC2=CC=CN=C2)C1	REAL300004887797	0	55	0.0	-72.92	395.96	9.30	-63.62
O=C([O-])[C@@H]1CCCC[C@@H]1CNC(=O)C1CCC[N@@H+](CC2=CC=CN=C2)C1	REAL300004887797	1	55	0.0	-73.89	402.14	9.01	-64.88
CC(C(=O)NC[C@H]1CCCC[C@H]1C(=O)[O-])[N@@H+]1CCC2=CC=CC=C2C1	REAL300004887802	1	53	0.0	-68.05	380.41	10.20	-57.85
CC(C(=O)NC[C@H]1CCCC[C@H]1C(=O)[O-])[N@H+]1CCC2=CC=CC=C2C1	REAL300004887802	1	53	0.0	-69.39	384.80	9.99	-59.40
O=C([O-])[C@@H]1CCCC[C@@H]1CNC(=O)CC1CC[N@H+](CC2=CC=CC=C2)C1	REAL300004887830	0	56	0.0	-78.62	410.60	10.78	-67.84
O=C([O-])[C@@H]1CCCC[C@@H]1CNC(=O)CC1CC[N@@H+](CC2=CC=CC=C2)C1	REAL300004887830	1	56	0.0	-77.80	409.68	10.80	-67.00
C[NH+](C)CCN1C=CC(C(=O)NC[C@H]2CCCC[C@H]2C(=O)[O-])=N1	REAL300004887845	0	49	0.0	-90.29	372.63	7.14	-83.15
C[NH+](C)CCN1N=CC=C1C(=O)NC[C@H]1CCCC[C@H]1C(=O)[O-]	REAL300004887846	0	49	0.0	-65.93	367.67	7.09	-58.84
CCC1=[NH+]C=CN1C(C)CC(=O)NC[C@H]1CCCC[C@H]1C(=O)[O-]	REAL300004887852	1	50	0.0	-66.57	371.36	8.85	-57.72
O=C([O-])[C@@H]1CCCC[C@@H]1CNC(=O)C1CCC[N@H+](CC2=CC=CC(F)=C2)C1	REAL300004887868	0	56	0.0	-74.63	413.68	10.94	-63.69
O=C([O-])[C@@H]1CCCC[C@@H]1CNC(=O)C1CCC[N@@H+](CC2=CC=CC(F)=C2)C1	REAL300004887868	1	56	0.0	-73.92	413.69	10.94	-62.98
O=C([O-])[C@@H]1CCCC[C@@H]1CNC(=O)C1CCC[N@@H+]1CC1=CC=CC=N1	REAL300004887869	1	52	0.0	-67.16	380.74	8.18	-58.98
O=C([O-])[C@@H]1CCCC[C@@H]1CNC(=O)C1CCC[N@H+]1CC1=CC=CC=N1	REAL300004887869	1	52	0.0	-70.26	386.05	8.38	-61.88
CC(C[NH+]1CCOCC1)C(=O)NC[C@H]1CCCC[C@H]1C(=O)[O-]	REAL300004887873	0	50	0.0	-72.68	357.99	6.29	-66.39
O=C([O-])[C@@H]1CCCC[C@@H]1CNC(=O)CC[NH+]1CCN(C2=CC=CC=N2)CC1	REAL300004887874	0	57	0.0	-77.71	418.47	8.37	-69.34
CN1C=CN=C1C[NH+]1CCC(C(=O)NC[C@H]2CCCC[C@H]2C(=O)[O-])CC1	REAL300004887928	1	56	0.0	-80.11	408.95	9.21	-70.90
O=C([O-])[C@@H]1CCCC[C@@H]1CNC(=O)C1CC[N@@H+](C2CCCCC2)C1	REAL300004887929	0	56	0.0	-69.43	391.67	9.62	-59.81
O=C([O-])[C@@H]1CCCC[C@@H]1CNC(=O)C1CC[N@H+](C2CCCCC2)C1	REAL300004887929	1	56	0.0	-73.36	392.01	9.44	-63.92
O=C([O-])[C@@H]1CCCC[C@@H]1CNC(=O)C12CCC[NH+](CCC1)C2	REAL300004887948	0	50	0.0	-74.30	345.35	7.82	-66.48
O=C([O-])[C@@H]1CCCC[C@@H]1CNC(=O)C1CCC2CCCC[N@@H+]21	REAL300004887952	0	50	0.0	-64.17	354.31	8.54	-55.63
O=C([O-])[C@@H]1CCCC[C@@H]1CNC(=O)C1CCC2CCCC[N@H+]21	REAL300004887952	1	50	0.0	-63.48	353.93	8.61	-54.87
CC(C)(C[NH+]1CCOCC1)C(=O)NC[C@H]1CCCC[C@H]1C(=O)[O-]	REAL300004887960	0	53	0.0	-66.32	366.91	6.74	-59.58
CC(C)[N@@H+]1CCC(C(=O)NC[C@H]2CCCC[C@H]2C(=O)[O-])C(C2=CN(C)N=C2)C1	REAL300004887965	0	62	0.0	-77.32	426.64	8.80	-68.52
CC(C)[N@H+]1CCC(C(=O)NC[C@H]2CCCC[C@H]2C(=O)[O-])C(C2=CN(C)N=C2)C1	REAL300004887965	1	62	0.0	-73.16	426.16	8.81	-64.35
CN1C=C(C2C[N@H+](C)CCC2C(=O)NC[C@H]2CCCC[C@H]2C(=O)[O-])C=N1	REAL300004887966	0	56	0.0	-77.96	400.83	8.17	-69.79
CN1C=C(C2C[N@@H+](C)CCC2C(=O)NC[C@H]2CCCC[C@H]2C(=O)[O-])C=N1	REAL300004887966	1	56	0.0	-85.98	410.20	8.50	-77.48
C[NH+]1CCN(CC2=CC=CC(C(=O)NC[C@H]3CCCC[C@H]3C(=O)[O-])=C2)CC1	REAL300004887971	0	58	0.0	-77.71	423.24	8.51	-69.20
C[NH+]1CCN(CC2=CC=C(C(=O)NC[C@H]3CCCC[C@H]3C(=O)[O-])C=C2)CC1	REAL300004887972	0	58	0.0	-83.41	423.44	8.49	-74.92
CN1CC[NH+](CC2=CC=C(C(=O)NC[C@H]3CCCC[C@H]3C(=O)[O-])C=C2)CC1	REAL300004887972	1	58	0.0	-86.25	422.91	8.36	-77.89
CC[NH+](CC)CCOC1=CC=C(C(=O)NC[C@H]2CCCC[C@H]2C(=O)[O-])C=C1	REAL300004887973	0	59	0.0	-83.42	425.93	9.93	-73.49
CC(C)[NH+]1CCC(C(=O)NC[C@H]2CCCC[C@H]2C(=O)[O-])CC1	REAL300004887980	0	52	0.0	-74.90	365.08	8.53	-66.37
O=C([O-])[C@@H]1CCCC[C@@H]1CNC(=O)C1=CC=C(C[NH+]2CCC(CO)CC2)C=C1	REAL300004888097	0	60	0.0	-89.18	438.06	8.22	-80.96
C[NH+](C)CC1=CC=CC(C(=O)NC[C@H]2CCCC[C@H]2C(=O)[O-])=C1	REAL300004888101	0	49	0.0	-79.37	364.61	9.08	-70.29
O=C([O-])[C@@H]1CCCC[C@@H]1CNC(=O)C1CCC[N@H+](CC2=CC=CC=C2)C1	REAL300004888102	0	56	0.0	-71.61	409.10	10.82	-60.79
O=C([O-])[C@@H]1CCCC[C@@H]1CNC(=O)C1CCC[N@@H+](CC2=CC=CC=C2)C1	REAL300004888102	1	56	0.0	-71.42	407.74	10.77	-60.65
C#CC[NH+]1CCC(C(=O)NC[C@H]2CCCC[C@H]2C(=O)[O-])CC1	REAL300004888169	0	48	0.0	-78.31	355.41	8.49	-69.82
CCC[N@@H+]1CCCCC1C(=O)NC[C@H]1CCCC[C@H]1C(=O)[O-]	REAL300004888171	0	52	0.0	-67.58	358.34	8.42	-59.16
CCC[N@H+]1CCCCC1C(=O)NC[C@H]1CCCC[C@H]1C(=O)[O-]	REAL300004888171	1	52	0.0	-65.73	367.93	8.57	-57.16
C[NH+](C)CC1=CC=CC=C1C(=O)NC[C@H]1CCCC[C@H]1C(=O)[O-]	REAL300004888173	0	49	0.0	-60.51	358.80	9.33	-51.18
CC[NH+]1CCN(CCC(=O)NC[C@H]2CCCC[C@H]2C(=O)[O-])CC1	REAL300004888175	0	54	0.0	-75.68	384.31	6.29	-69.39
CCN1CC[NH+](CCC(=O)NC[C@H]2CCCC[C@H]2C(=O)[O-])CC1	REAL300004888175	1	54	0.0	-72.63	384.01	6.30	-66.33
CC(C)C(C(=O)NC[C@H]1CCCC[C@H]1C(=O)[O-])[NH+]1CCCCC1	REAL300004888177	0	55	0.0	-64.06	374.89	9.02	-55.04
C[NH+](C)C(C(=O)NC[C@H]1CCCC[C@H]1C(=O)[O-])C1=CC=CC=C1	REAL300004888178	1	49	0.0	-62.85	361.19	9.09	-53.76
O=C([O-])[C@@H]1CCCC[C@@H]1CNC(=O)C1(O)CC[N@H+](CC2=CC=CC=C2)C1	REAL300004888182	0	54	0.0	-70.31	400.00	6.99	-63.32
O=C([O-])[C@@H]1CCCC[C@@H]1CNC(=O)C1(O)CC[N@@H+](CC2=CC=CC=C2)C1	REAL300004888182	1	54	0.0	-69.62	399.26	7.14	-62.48
CC(C)C1=[NH+]C=CN1CCC(=O)NC[C@H]1CCCC[C@H]1C(=O)[O-]	REAL300004888188	1	50	0.0	-66.80	371.87	8.76	-58.04
C[NH+](C)CC1=C(C(=O)NC[C@H]2CCCC[C@H]2C(=O)[O-])OC2=CC=CC=C21	REAL300004888189	0	52	0.0	-64.29	387.21	9.44	-54.85
O=C([O-])[C@@H]1CCCC[C@@H]1CNC(=O)C1CCC[N@@H+]1C1CCCC1	REAL300004888194	0	53	0.0	-66.35	370.91	9.15	-57.20
O=C([O-])[C@@H]1CCCC[C@@H]1CNC(=O)C1CCC[N@H+]1C1CCCC1	REAL300004888194	1	53	0.0	-64.93	370.03	8.97	-55.96
CC(C)C(C(=O)NC[C@H]1CCCC[C@H]1C(=O)[O-])[NH+]1CC(C)OC(C)C1	REAL300004888222	1	59	0.0	-62.35	401.25	8.54	-53.81
CC(C(=O)NC[C@H]1CCCC[C@H]1C(=O)[O-])[NH+]1CCCCCC1	REAL300004888223	0	52	0.0	-64.40	356.78	7.97	-56.43
C[N@@H+]1CCC2=C(C1)C1=CC(C(=O)NC[C@H]3CCCC[C@H]3C(=O)[O-])=CC=C1N2	REAL300004888258	1	54	0.0	-84.15	401.12	9.51	-74.64
C[N@H+]1CCC2=C(C1)C1=CC(C(=O)NC[C@H]3CCCC[C@H]3C(=O)[O-])=CC=C1N2	REAL300004888258	1	54	0.0	-82.69	399.36	9.57	-73.12
CC[NH+](CC)CC1=CC=C(C(=O)NC[C@H]2CCCC[C@H]2C(=O)[O-])O1	REAL300004888316	0	52	0.0	-78.46	386.59	8.83	-69.63
O=C([O-])[C@@H]1CCCC[C@@H]1CNC(=O)CCCC[NH+]1CCCC1	REAL300004888317	0	52	0.0	-75.34	376.72	8.96	-66.38
CC1=CC=C(N2CCC(C(=O)NC[C@H]3CCCC[C@H]3C(=O)[O-])CC2)[NH+]=C1	REAL300004888319	1	55	0.0	-74.01	400.46	8.49	-65.52
C[N@H+](CC(=O)NC[C@H]1CCCC[C@H]1C(=O)[O-])CC1=CC=CC=C1	REAL300004888320	1	49	0.0	-71.87	363.34	9.16	-62.71
C[N@@H+](CC(=O)NC[C@H]1CCCC[C@H]1C(=O)[O-])CC1=CC=CC=C1	REAL300004888320	1	49	0.0	-72.47	363.18	9.20	-63.27
CC(C)[NH+]1CCN(C2=CC=C(C(=O)NC[C@H]3CCCC[C@H]3C(=O)[O-])C=C2)CC1	REAL300004888324	0	61	0.0	-84.12	432.86	9.42	-74.70
O=C([O-])[C@@H]1CCCC[C@@H]1CNC(=O)C1=CN(C2=CC=[NH+]C=C2)N=C1	REAL300004888339	1	44	0.0	-80.72	345.49	7.12	-73.60
C[NH+](C)CC1=CC(C(=O)NC[C@H]2CCCC[C@H]2C(=O)[O-])=NO1	REAL300004888368	1	45	0.0	-80.17	345.30	6.70	-73.47
CC1C[N@H+](CC2=CC=CC=C2)CC1C(=O)NC[C@H]1CCCC[C@H]1C(=O)[O-]	REAL300004888373	0	56	0.0	-80.58	410.89	10.65	-69.93
CC1C[N@@H+](CC2=CC=CC=C2)CC1C(=O)NC[C@H]1CCCC[C@H]1C(=O)[O-]	REAL300004888373	1	56	0.0	-79.69	412.41	10.70	-68.99
C[NH+](C)CCOC1=CC=C(C=CC(=O)NC[C@H]2CCCC[C@H]2C(=O)[O-])C=C1	REAL300004888397	0	57	0.0	-85.61	428.95	10.07	-75.54
C[NH+]1CCC(OCC(=O)NC[C@H]2CCCC[C@H]2C(=O)[O-])CC1	REAL300004888414	0	50	0.0	-81.49	366.14	7.77	-73.72
O=C([O-])[C@@H]1CCCC[C@@H]1CNC(=O)C1=CC=C(C[NH+]2CCCCC2)O1	REAL300004888420	0	53	0.0	-80.07	391.25	9.25	-70.82
CC(C)(C)[N@@H+]1C[C@H](C(=O)NC[C@H]2CCCC[C@H]2C(=O)[O-])[C@@H](C(F)(F)F)C1	REAL300004888461	0	55	0.0	-72.55	401.89	8.84	-63.71
CC(C)(C)[N@H+]1C[C@H](C(=O)NC[C@H]2CCCC[C@H]2C(=O)[O-])[C@@H](C(F)(F)F)C1	REAL300004888461	1	55	0.0	-64.82	399.64	8.88	-55.94
CCC[N@@H+]1CCCC(C(=O)NC[C@H]2CCCC[C@H]2C(=O)[O-])C1	REAL300004888606	0	52	0.0	-64.44	364.16	8.80	-55.64
CCC[N@H+]1CCCC(C(=O)NC[C@H]2CCCC[C@H]2C(=O)[O-])C1	REAL300004888606	1	52	0.0	-63.26	363.66	8.90	-54.36
CC(C)C[N@@H+]1CCCC1C(=O)NC[C@H]1CCCC[C@H]1C(=O)[O-]	REAL300004888639	0	52	0.0	-65.21	371.30	8.80	-56.41
CC(C)C[N@H+]1CCCC1C(=O)NC[C@H]1CCCC[C@H]1C(=O)[O-]	REAL300004888639	1	52	0.0	-67.28	365.14	8.31	-58.97
O=C([O-])[C@@H]1CCCC[C@@H]1CNC(=O)C[NH+]1CCC(CO)CC1	REAL300004888642	1	50	0.0	-68.52	358.82	4.81	-63.71
O=C([O-])[C@@H]1CCCC[C@@H]1CNC(=O)[C@]12CC[C@H]1C[N@H+](CC1=CC=CC=C1)C2	REAL300004888737	0	57	0.0	-77.52	414.96	11.06	-66.46
O=C([O-])[C@@H]1CCCC[C@@H]1CNC(=O)[C@]12CC[C@H]1C[N@@H+](CC1=CC=CC=C1)C2	REAL300004888737	1	57	0.0	-83.57	417.41	11.13	-72.44
O=C([O-])[C@@H]1CCCC[C@@H]1CNC(=O)C1CCCC[N@@H+]1CC1=CC=CC(F)=C1	REAL300004888776	1	56	0.0	-63.59	410.51	10.86	-52.73
O=C([O-])[C@@H]1CCCC[C@@H]1CNC(=O)C1CCCC[N@H+]1CC1=CC=CC(F)=C1	REAL300004888776	1	56	0.0	-65.03	401.80	10.73	-54.30
CC(C)[N@@H+]1CCCC(C(=O)NC[C@H]2CCCC[C@H]2C(=O)[O-])C1	REAL300004888864	0	52	0.0	-61.41	358.85	8.67	-52.74
CC(C)[N@H+]1CCCC(C(=O)NC[C@H]2CCCC[C@H]2C(=O)[O-])C1	REAL300004888864	1	52	0.0	-61.62	359.34	8.56	-53.06
C[N@@H+]1CC(C(=O)NC[C@H]2CCCC[C@H]2C(=O)[O-])C(C(F)(F)F)C1	REAL300004888865	0	46	0.0	-71.08	343.75	7.14	-63.94
C[N@H+]1CC(C(=O)NC[C@H]2CCCC[C@H]2C(=O)[O-])C(C(F)(F)F)C1	REAL300004888865	1	46	0.0	-72.93	343.29	7.22	-65.71
CC1=C(C)[NH+]=C(CCC(=O)NC[C@H]2CCCC[C@H]2C(=O)[O-])N1	REAL300004888890	1	47	0.0	-66.94	355.64	6.93	-60.01
C[NH+](C)CCC1=CC=CC(C(=O)NC[C@H]2CCCC[C@H]2C(=O)[O-])=C1	REAL300004889372	0	52	0.0	-81.04	387.11	9.92	-71.12
C[NH+](C)CCOC1=CC=C(C(=O)NC[C@H]2CCCC[C@H]2C(=O)[O-])C=C1	REAL300004889379	0	53	0.0	-85.45	394.63	8.84	-76.61
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CC(C)C[N@@H+]1CCCC(C(=O)NC[C@H]2CCCC[C@H]2C(=O)[O-])C1	REAL300004889580	0	55	0.0	-63.92	381.05	9.61	-54.31
CC(C)C[N@H+]1CCCC(C(=O)NC[C@H]2CCCC[C@H]2C(=O)[O-])C1	REAL300004889580	1	55	0.0	-63.92	381.05	9.61	-54.31
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O=C([O-])[C@@H]1CCCCC[C@@H]1NC(=O)C1=NOC(C[NH+]2CCCC2)=C1	REAL300004892532	1	49	0.0	-70.17	369.77	8.71	-61.46
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O=C([O-])[C@@H]1CCCCC[C@@H]1NC(=O)C1C[N@H+](CC2=CC=CC=C2)CCO1	REAL300004892539	1	54	0.0	-61.67	393.15	9.85	-51.82
O=C([O-])[C@@H]1CCCCC[C@@H]1NC(=O)C1C[N@@H+](CC2=CC=CC=C2)CCO1	REAL300004892539	1	54	0.0	-40.02	388.71	10.25	-29.77
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C[N@H+](CCC1=CC=CC=C1)CC(=O)N[C@H]1CCCCC[C@H]1C(=O)[O-]	REAL300004892585	0	52	0.0	-50.51	383.32	10.90	-39.61
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COCCOCC[N@@H+](C)CCC(=O)N[C@H]1CCCCC[C@H]1C(=O)[O-]	REAL300004892586	1	56	0.0	-54.57	412.41	7.09	-47.48
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C[N@H+]1CCCC(O)(CC(=O)N[C@H]2CCCCC[C@H]2C(=O)[O-])C1	REAL300004892589	1	50	0.0	-49.50	354.53	6.80	-42.70
O=C([O-])[C@@H]1CCCCC[C@@H]1NC(=O)CCC[NH+]1CCN(C2=CC=CC=C2)CC1	REAL300004892596	0	61	0.0	-61.94	438.53	10.62	-51.32
CCCCCC[N@H+](C)CC(=O)N[C@H]1CCCCC[C@H]1C(=O)[O-]	REAL300004892598	0	54	0.0	-48.02	387.91	10.21	-37.81
CCCCCC[N@@H+](C)CC(=O)N[C@H]1CCCCC[C@H]1C(=O)[O-]	REAL300004892598	1	54	0.0	-48.19	387.91	10.21	-37.98
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CC(C)[NH+]1CCN(CCC(=O)N[C@H]2CCCCC[C@H]2C(=O)[O-])CC1	REAL300004892637	0	57	0.0	-58.83	399.64	7.65	-51.18
CC(C)N1CC[NH+](CCC(=O)N[C@H]2CCCCC[C@H]2C(=O)[O-])CC1	REAL300004892637	1	57	0.0	-53.01	395.99	7.40	-45.61
CC(C)[NH+]1CCN(CCCC(=O)N[C@H]2CCCCC[C@H]2C(=O)[O-])CC1	REAL300004892638	0	60	0.0	-63.29	417.18	8.22	-55.07
CC(C)N1CC[NH+](CCCC(=O)N[C@H]2CCCCC[C@H]2C(=O)[O-])CC1	REAL300004892638	1	60	0.0	-58.04	417.91	8.29	-49.75
O=C([O-])[C@@H]1CCCCC[C@@H]1NC(=O)C1CCCC2CCC[N@@H+]21	REAL300004892639	0	50	0.0	-42.97	348.80	9.33	-33.64
O=C([O-])[C@@H]1CCCCC[C@@H]1NC(=O)C1CCCC2CCC[N@H+]21	REAL300004892639	1	50	0.0	-47.35	342.40	8.56	-38.79
C[NH+](C)CCN1C=C(C(=O)N[C@H]2CCCCC[C@H]2C(=O)[O-])C=N1	REAL300004892641	0	49	0.0	-72.35	370.56	7.50	-64.85
CC1=CC=CC(N2CC[NH+](CCC(=O)N[C@H]3CCCCC[C@H]3C(=O)[O-])CC2)=C1	REAL300004892644	0	61	0.0	-57.18	438.44	10.48	-46.70
O=C([O-])[C@@H]1CCCCC[C@@H]1NC(=O)CC[NH+]1CCN(C2=CC=CC=C2)CC1	REAL300004892646	0	58	0.0	-57.18	417.04	9.81	-47.37
O=C([O-])[C@@H]1CCCCC[C@@H]1NC(=O)C1CCC[N@H+](CC2=CC=CN=C2)C1	REAL300004892648	0	55	0.0	-54.47	394.01	10.04	-44.43
O=C([O-])[C@@H]1CCCCC[C@@H]1NC(=O)C1CCC[N@@H+](CC2=CC=CN=C2)C1	REAL300004892648	1	55	0.0	-57.16	400.09	9.77	-47.39
CC(C(=O)N[C@H]1CCCCC[C@H]1C(=O)[O-])[N@@H+]1CCC2=CC=CC=C2C1	REAL300004892653	1	53	0.0	-47.44	379.31	11.03	-36.41
CC(C(=O)N[C@H]1CCCCC[C@H]1C(=O)[O-])[N@H+]1CCC2=CC=CC=C2C1	REAL300004892653	1	53	0.0	-46.69	376.28	10.93	-35.76
O=C([O-])[C@@H]1CCCCC[C@@H]1NC(=O)CC1CC[N@H+](CC2=CC=CC=C2)C1	REAL300004892676	0	56	0.0	-60.56	409.17	11.64	-48.92
O=C([O-])[C@@H]1CCCCC[C@@H]1NC(=O)CC1CC[N@@H+](CC2=CC=CC=C2)C1	REAL300004892676	1	56	0.0	-61.25	407.80	11.63	-49.62
C[NH+](C)CCN1C=CC(C(=O)N[C@H]2CCCCC[C@H]2C(=O)[O-])=N1	REAL300004892689	0	49	0.0	-71.72	368.86	7.95	-63.77
C[NH+](C)CCN1N=CC=C1C(=O)N[C@H]1CCCCC[C@H]1C(=O)[O-]	REAL300004892690	0	49	0.0	-52.92	364.05	8.13	-44.79
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CN1CC[NH+](CC2=CC=C(C(=O)N[C@H]3CCCCC[C@H]3C(=O)[O-])C=C2)CC1	REAL300004892784	1	58	0.0	-68.92	420.39	9.23	-59.69
CC[NH+](CC)CCOC1=CC=C(C(=O)N[C@H]2CCCCC[C@H]2C(=O)[O-])C=C1	REAL300004892785	0	59	0.0	-67.22	423.48	10.80	-56.42
CC(C)[NH+]1CCC(C(=O)N[C@H]2CCCCC[C@H]2C(=O)[O-])CC1	REAL300004892792	0	52	0.0	-54.29	361.27	9.26	-45.03
O=C([O-])[C@@H]1CCCCC[C@@H]1NC(=O)C1=CC=C(C[NH+]2CCC(CO)CC2)C=C1	REAL300004892881	0	60	0.0	-73.22	435.28	9.04	-64.18
C[NH+](C)CC1=CC=CC(C(=O)N[C@H]2CCCCC[C@H]2C(=O)[O-])=C1	REAL300004892885	0	49	0.0	-68.02	364.29	9.47	-58.55
O=C([O-])[C@@H]1CCCCC[C@@H]1NC(=O)C1CCC[N@H+](CC2=CC=CC=C2)C1	REAL300004892886	0	56	0.0	-52.27	399.06	11.82	-40.45
O=C([O-])[C@@H]1CCCCC[C@@H]1NC(=O)C1CCC[N@@H+](CC2=CC=CC=C2)C1	REAL300004892886	1	56	0.0	-50.52	396.50	11.76	-38.76
C#CC[NH+]1CCC(C(=O)N[C@H]2CCCCC[C@H]2C(=O)[O-])CC1	REAL300004892933	0	48	0.0	-61.64	354.05	9.34	-52.30
CC[NH+]1CCN(CCC(=O)N[C@H]2CCCCC[C@H]2C(=O)[O-])CC1	REAL300004892936	0	54	0.0	-60.44	382.39	7.10	-53.34
CCN1CC[NH+](CCC(=O)N[C@H]2CCCCC[C@H]2C(=O)[O-])CC1	REAL300004892936	1	54	0.0	-53.44	381.68	7.00	-46.44
CC(C)C1=[NH+]C=CN1CCC(=O)N[C@H]1CCCCC[C@H]1C(=O)[O-]	REAL300004892943	1	50	0.0	-50.66	369.76	9.63	-41.03
CC(C(=O)N[C@H]1CCCCC[C@H]1C(=O)[O-])[NH+]1CCCCCC1	REAL300004892971	0	52	0.0	-44.19	354.28	8.89	-35.30
C[N@@H+]1CCC2=C(C1)C1=CC(C(=O)N[C@H]3CCCCC[C@H]3C(=O)[O-])=CC=C1N2	REAL300004893002	1	54	0.0	-74.89	397.13	10.39	-64.50
C[N@H+]1CCC2=C(C1)C1=CC(C(=O)N[C@H]3CCCCC[C@H]3C(=O)[O-])=CC=C1N2	REAL300004893002	1	54	0.0	-75.07	397.36	10.37	-64.70
CC[NH+](CC)CC1=CC=C(C(=O)N[C@H]2CCCCC[C@H]2C(=O)[O-])O1	REAL300004893046	0	52	0.0	-63.82	381.95	8.88	-54.94
O=C([O-])[C@@H]1CCCCC[C@@H]1NC(=O)CCCC[NH+]1CCCC1	REAL300004893047	0	52	0.0	-60.95	375.56	9.79	-51.16
CC1=CC=C(N2CCC(C(=O)N[C@H]3CCCCC[C@H]3C(=O)[O-])CC2)[NH+]=C1	REAL300004893049	1	55	0.0	-56.78	395.93	9.30	-47.48
C[N@H+](CC(=O)N[C@H]1CCCCC[C@H]1C(=O)[O-])CC1=CC=CC=C1	REAL300004893050	1	49	0.0	-49.07	360.83	10.05	-39.02
C[N@@H+](CC(=O)N[C@H]1CCCCC[C@H]1C(=O)[O-])CC1=CC=CC=C1	REAL300004893050	1	49	0.0	-49.51	360.89	10.05	-39.46
CC(C)[NH+]1CCN(C2=CC=C(C(=O)N[C@H]3CCCCC[C@H]3C(=O)[O-])C=C2)CC1	REAL300004893054	0	61	0.0	-71.09	426.50	10.10	-60.99
O=C([O-])[C@@H]1CCCCC[C@@H]1NC(=O)C1=CN(C2=CC=[NH+]C=C2)N=C1	REAL300004893066	1	44	0.0	-71.75	345.55	7.45	-64.30
C[NH+](C)CC1=CC(C(=O)N[C@H]2CCCCC[C@H]2C(=O)[O-])=NO1	REAL300004893088	1	45	0.0	-71.64	343.40	7.51	-64.13
CC1C[N@H+](CC2=CC=CC=C2)CC1C(=O)N[C@H]1CCCCC[C@H]1C(=O)[O-]	REAL300004893093	0	56	0.0	-57.70	406.40	11.57	-46.13
CC1C[N@@H+](CC2=CC=CC=C2)CC1C(=O)N[C@H]1CCCCC[C@H]1C(=O)[O-]	REAL300004893093	1	56	0.0	-61.59	408.83	11.48	-50.11
C[NH+](C)CCOC1=CC=C(C=CC(=O)N[C@H]2CCCCC[C@H]2C(=O)[O-])C=C1	REAL300004893116	0	57	0.0	-71.62	426.65	10.89	-60.73
C[NH+]1CCC(OCC(=O)N[C@H]2CCCCC[C@H]2C(=O)[O-])CC1	REAL300004893128	0	50	0.0	-65.56	364.11	8.51	-57.05
O=C([O-])[C@@H]1CCCCC[C@@H]1NC(=O)C1=CC=C(C[NH+]2CCCCC2)O1	REAL300004893134	0	53	0.0	-62.33	389.29	10.05	-52.28
CCC[N@@H+]1CCCC(C(=O)N[C@H]2CCCCC[C@H]2C(=O)[O-])C1	REAL300004893272	0	52	0.0	-53.59	367.88	9.45	-44.14
CCC[N@H+]1CCCC(C(=O)N[C@H]2CCCCC[C@H]2C(=O)[O-])C1	REAL300004893272	1	52	0.0	-55.24	366.05	9.40	-45.84
O=C([O-])[C@@H]1CCCCC[C@@H]1NC(=O)C[NH+]1CCC(CO)CC1	REAL300004893301	1	50	0.0	-47.64	357.66	5.65	-41.99
CC(C)[N@@H+]1CCCC(C(=O)N[C@H]2CCCCC[C@H]2C(=O)[O-])C1	REAL300004893471	0	52	0.0	-54.20	365.07	8.78	-45.42
CC(C)[N@H+]1CCCC(C(=O)N[C@H]2CCCCC[C@H]2C(=O)[O-])C1	REAL300004893471	1	52	0.0	-53.48	361.26	9.17	-44.31
C[N@@H+]1CC(C(=O)N[C@H]2CCCCC[C@H]2C(=O)[O-])C(C(F)(F)F)C1	REAL300004893472	0	46	0.0	-64.65	341.64	8.01	-56.64
C[N@H+]1CC(C(=O)N[C@H]2CCCCC[C@H]2C(=O)[O-])C(C(F)(F)F)C1	REAL300004893472	1	46	0.0	-68.55	350.04	7.80	-60.75
CC1=C(C)[NH+]=C(CCC(=O)N[C@H]2CCCCC[C@H]2C(=O)[O-])N1	REAL300004893495	1	47	0.0	-50.25	354.48	7.76	-42.49
C[NH+](C)CCC1=CC=CC(C(=O)N[C@H]2CCCCC[C@H]2C(=O)[O-])=C1	REAL300004893877	0	52	0.0	-69.64	384.80	10.77	-58.87
C[NH+](C)CCOC1=CC=C(C(=O)N[C@H]2CCCCC[C@H]2C(=O)[O-])C=C1	REAL300004893884	0	53	0.0	-69.23	392.10	9.73	-59.50
O=C([O-])[C@@H]1CCCCC[C@@H]1NC(=O)CC1CC[NH+](CC2=CC=CC=C2)CC1	REAL300004893967	0	59	0.0	-62.97	424.00	12.42	-50.55
CC1C[N@H+](CC2=CC=C(C(=O)N[C@H]3CCCCC[C@H]3C(=O)[O-])C=C2)CCO1	REAL300004893969	1	57	0.0	-70.10	409.66	10.10	-60.00
CC1C[N@@H+](CC2=CC=C(C(=O)N[C@H]3CCCCC[C@H]3C(=O)[O-])C=C2)CCO1	REAL300004893969	1	57	0.0	-70.72	409.76	10.14	-60.58
C[NH+](C)[C@H]1CC[C@@H](C(=O)N[C@H]2CCCCC[C@H]2C(=O)[O-])CC1	REAL300004893995	0	52	0.0	-47.09	354.29	9.08	-38.01
CC1=[NH+]C=C2C=CC(C(=O)N[C@H]3CCCCC[C@H]3C(=O)[O-])=CN21	REAL300004894000	0	44	0.0	-55.66	335.75	9.72	-45.94
CC(C)C[N@@H+]1CCCC(C(=O)N[C@H]2CCCCC[C@H]2C(=O)[O-])C1	REAL300004894048	0	55	0.0	-53.26	385.44	10.17	-43.09
CC(C)C[N@H+]1CCCC(C(=O)N[C@H]2CCCCC[C@H]2C(=O)[O-])C1	REAL300004894048	1	55	0.0	-50.31	379.07	10.34	-39.97
C[NH+](C)CC1=CC=C(C(=O)N[C@H]2CCCCC[C@H]2C(=O)[O-])O1	REAL300004894054	1	46	0.0	-64.94	350.66	7.79	-57.15
O=C([O-])[C@@H]1CCCCC[C@@H]1NC(=O)C12CC(C1)C[N@@H+]2C1CC1	REAL300004894062	0	48	0.0	-44.03	331.11	8.23	-35.80
O=C([O-])[C@@H]1CCCCC[C@@H]1NC(=O)C12CC(C1)C[N@H+]2C1CC1	REAL300004894062	1	48	0.0	-52.57	333.24	9.49	-43.08
O=C([O-])[C@@H]1CCCCCC[C@@H]1NC(=O)C1CC[NH+](CC2=CC=CC=C2)CC1	REAL300004895104	0	59	0.0	-80.01	414.11	11.81	-68.20
O=C([O-])[C@@H]1CCCCCC[C@@H]1NC(=O)C1CC[NH+](C2CC2)CC1	REAL300004896402	0	53	0.0	-73.26	366.88	9.65	-63.61
CC1=[NH+]C=C2CCC(C(=O)N[C@H]3CCCCCC[C@H]3C(=O)[O-])CN21	REAL300004896429	1	51	0.0	-56.17	362.49	10.19	-45.98
CC1=NC(C[NH+]2CCC(C(=O)N[C@H]3CCCCCC[C@H]3C(=O)[O-])CC2)=CS1	REAL300004896492	1	58	0.0	-72.42	421.60	9.87	-62.55
CC(C(=O)N[C@H]1CCCCCC[C@H]1C(=O)[O-])N1CC[NH+](C)CC1	REAL300004896493	1	54	0.0	-61.75	371.72	7.46	-54.29
C[NH+](C)CCOC1=CC=C(CCC(=O)N[C@H]2CCCCCC[C@H]2C(=O)[O-])C=C1	REAL300004896564	0	62	0.0	-81.84	447.10	11.32	-70.52
O=C([O-])[C@@H]1CCCCCC[C@@H]1NC(=O)C1=CN2C=[NH+]C=C2C=C1	REAL300004896620	0	44	0.0	-75.04	324.83	10.13	-64.91
C[NH+](C)CC1(C(=O)N[C@H]2CCCCCC[C@H]2C(=O)[O-])CCCCC1	REAL300004896648	0	58	0.0	-77.32	369.98	10.40	-66.92
C[N@H+](CCC(=O)N[C@H]1CCCCCC[C@H]1C(=O)[O-])C1CCCCC1	REAL300004896652	0	58	0.0	-67.14	391.43	10.15	-56.99
C[N@@H+](CCC(=O)N[C@H]1CCCCCC[C@H]1C(=O)[O-])C1CCCCC1	REAL300004896652	1	58	0.0	-66.16	391.44	10.17	-55.99
O=C([O-])[C@@H]1CCCCCC[C@@H]1NC(=O)C1=CC=C(NC2=CC=[NH+]C=C2)C=C1	REAL300004896711	0	52	0.0	-71.09	383.58	10.14	-60.95
O=C([O-])[C@@H]1CCCCCC[C@@H]1NC(=O)C1CCC([NH+]2CCOCC2)CC1	REAL300004896726	0	60	0.0	-78.36	404.77	8.84	-69.52
CC1=[NH+]C=CN1CCCC(=O)N[C@H]1CCCCCC[C@H]1C(=O)[O-]	REAL300004896753	1	50	0.0	-61.30	365.21	10.33	-50.97
O=C(CCCC[NH+]1CCOCC1)N[C@H]1CCCCCC[C@H]1C(=O)[O-]	REAL300004896754	1	56	0.0	-69.77	392.53	9.00	-60.77
CC[N@H+](CC1=CC=C(C(=O)N[C@H]2CCCCCC[C@H]2C(=O)[O-])C=C1)C(C)C	REAL300004896755	0	61	0.0	-72.77	413.71	12.43	-60.34
CC[N@@H+](CC1=CC=C(C(=O)N[C@H]2CCCCCC[C@H]2C(=O)[O-])C=C1)C(C)C	REAL300004896755	1	61	0.0	-70.34	411.86	12.16	-58.18
O=C([O-])[C@@H]1CCCCCC[C@@H]1NC(=O)C1CC[N@H+](CC2=CC=CC=C2)C1	REAL300004896775	0	56	0.0	-67.67	397.62	11.07	-56.60
O=C([O-])[C@@H]1CCCCCC[C@@H]1NC(=O)C1CC[N@@H+](CC2=CC=CC=C2)C1	REAL300004896775	1	56	0.0	-67.49	397.68	11.01	-56.48
O=C([O-])[C@@H]1CCCCCC[C@@H]1NC(=O)C1CC[NH+](C2CCSC2)CC1	REAL300004896776	0	57	0.0	-79.99	396.89	10.47	-69.52
O=C(CC1([NH+]2CCOCC2)CCCC1)N[C@H]1CCCCCC[C@H]1C(=O)[O-]	REAL300004896804	0	60	0.0	-67.01	389.84	8.42	-58.59
CCC(C(=O)N[C@H]1CCCCCC[C@H]1C(=O)[O-])[NH+](CC)CC	REAL300004896808	0	54	0.0	-48.61	358.49	9.88	-38.73
CC(C(=O)N[C@H]1CCCCCC[C@H]1C(=O)[O-])[N@H+](C)CC1=CC=CC=C1	REAL300004896810	0	55	0.0	-56.71	387.88	11.44	-45.27
CC(C(=O)N[C@H]1CCCCCC[C@H]1C(=O)[O-])[N@@H+](C)CC1=CC=CC=C1	REAL300004896810	1	55	0.0	-57.78	389.56	10.90	-46.88
O=C([O-])[C@@H]1CCCCCC[C@@H]1NC(=O)C1CCC[N@H+](CCC2=CC=CC=C2)C1	REAL300004896817	0	62	0.0	-72.06	436.66	12.63	-59.43
O=C([O-])[C@@H]1CCCCCC[C@@H]1NC(=O)C1CCC[N@@H+](CCC2=CC=CC=C2)C1	REAL300004896817	1	62	0.0	-63.15	438.11	13.58	-49.57
C[NH+](C)CC1=CC=C(C(=O)N[C@H]2CCCCCC[C@H]2C(=O)[O-])C=N1	REAL300004896831	0	51	0.0	-69.97	368.06	9.43	-60.54
CCC[NH+](CCC)CCCC(=O)N[C@H]1CCCCCC[C@H]1C(=O)[O-]	REAL300004896838	0	60	0.0	-64.10	416.81	11.62	-52.48
CC(C)C1=[NH+]C=CN1CC(=O)N[C@H]1CCCCCC[C@H]1C(=O)[O-]	REAL300004896847	1	50	0.0	-51.59	359.88	10.17	-41.42
O=C([O-])[C@@H]1CCCCCC[C@@H]1NC(=O)C1=CC=C(C[NH+]2CCCC2)C=C1	REAL300004896861	0	56	0.0	-73.23	396.76	12.10	-61.13
O=C([O-])[C@@H]1CCCCCC[C@@H]1NC(=O)C1=CC=CC(C[NH+]2CCCCC2)=C1	REAL300004896866	0	59	0.0	-78.20	414.38	11.97	-66.23
CCN1CCC([NH+]2CCC(C(=O)N[C@H]3CCCCCC[C@H]3C(=O)[O-])CC2)CC1	REAL300004896871	0	67	0.0	-69.69	443.89	9.28	-60.41
O=C([O-])[C@@H]1CCCCCC[C@@H]1NC(=O)CC1C[N@H+](CC2=CC=CC=C2)CCO1	REAL300004896890	1	60	0.0	-71.84	428.55	12.06	-59.78
O=C([O-])[C@@H]1CCCCCC[C@@H]1NC(=O)CC1C[N@@H+](CC2=CC=CC=C2)CCO1	REAL300004896890	1	60	0.0	-71.10	423.23	11.89	-59.21
CC1=C(C(=O)N[C@H]2CCCCCC[C@H]2C(=O)[O-])C=NN1C1=CC=[NH+]C=C1	REAL300004896904	1	50	0.0	-84.61	370.51	8.50	-76.11
O=C([O-])[C@@H]1CCCCCC[C@@H]1NC(=O)C1=CC=C(C[NH+]2CCCCC2)C=C1	REAL300004896907	0	59	0.0	-73.68	414.08	12.86	-60.82
O=C([O-])[C@@H]1CCCCCC[C@@H]1NC(=O)C1=NOC(C[NH+]2CCCC2)=C1	REAL300004896918	1	52	0.0	-72.65	378.41	9.59	-63.06
C[NH+](C)CCC1=CC=C(C(=O)N[C@H]2CCCCCC[C@H]2C(=O)[O-])C=C1	REAL300004896919	0	55	0.0	-77.18	394.95	11.85	-65.33
CNC1=[NH+]C(C)=CC=C1C(=O)N[C@H]1CCCCCC[C@H]1C(=O)[O-]	REAL300004896925	1	48	0.0	-53.83	343.98	8.44	-45.39
O=C([O-])[C@@H]1CCCCCC[C@@H]1NC(=O)C1C[N@H+](CC2=CC=CC=C2)CCO1	REAL300004896926	1	57	0.0	-70.79	407.17	10.59	-60.20
O=C([O-])[C@@H]1CCCCCC[C@@H]1NC(=O)C1C[N@@H+](CC2=CC=CC=C2)CCO1	REAL300004896926	1	57	0.0	-86.81	408.79	10.63	-76.18
CC(C(=O)N[C@H]1CCCCCC[C@H]1C(=O)[O-])[NH+]1CCSCC1	REAL300004896968	1	50	0.0	-51.06	353.46	9.50	-41.56
C[N@H+](CC(=O)N[C@H]1CCCCCC[C@H]1C(=O)[O-])CC(C)(C)C	REAL300004896974	0	54	0.0	-51.78	363.76	9.91	-41.87
C[N@@H+](CC(=O)N[C@H]1CCCCCC[C@H]1C(=O)[O-])CC(C)(C)C	REAL300004896974	1	54	0.0	-52.82	363.92	9.97	-42.85
C[N@H+](CCC1=CC=CC=C1)CC(=O)N[C@H]1CCCCCC[C@H]1C(=O)[O-]	REAL300004896976	0	55	0.0	-56.38	393.27	11.87	-44.51
C[N@@H+](CCC1=CC=CC=C1)CC(=O)N[C@H]1CCCCCC[C@H]1C(=O)[O-]	REAL300004896976	1	55	0.0	-56.18	393.27	11.87	-44.31
COCCOCC[N@H+](C)CCC(=O)N[C@H]1CCCCCC[C@H]1C(=O)[O-]	REAL300004896977	0	59	0.0	-67.19	420.81	7.28	-59.91
COCCOCC[N@@H+](C)CCC(=O)N[C@H]1CCCCCC[C@H]1C(=O)[O-]	REAL300004896977	1	59	0.0	-66.37	421.20	7.19	-59.18
C[N@@H+]1CCCC(O)(CC(=O)N[C@H]2CCCCCC[C@H]2C(=O)[O-])C1	REAL300004896980	0	53	0.0	-71.11	362.13	7.04	-64.07
C[N@H+]1CCCC(O)(CC(=O)N[C@H]2CCCCCC[C@H]2C(=O)[O-])C1	REAL300004896980	1	53	0.0	-52.98	364.44	7.77	-45.21
CCCCCC[N@H+](C)CC(=O)N[C@H]1CCCCCC[C@H]1C(=O)[O-]	REAL300004896991	0	57	0.0	-53.99	397.86	11.19	-42.80
CCCCCC[N@@H+](C)CC(=O)N[C@H]1CCCCCC[C@H]1C(=O)[O-]	REAL300004896991	1	57	0.0	-54.16	397.86	11.18	-42.98
O=C([O-])[C@@H]1CCCCCC[C@@H]1NC(=O)C1=CC2=C[NH+]=CN2C=C1	REAL300004897005	1	44	0.0	-84.11	325.11	10.15	-73.96
C[N@H+](CC(=O)N[C@H]1CCCCCC[C@H]1C(=O)[O-])C1CCSC1	REAL300004897020	0	50	0.0	-60.28	352.53	8.81	-51.47
C[N@@H+](CC(=O)N[C@H]1CCCCCC[C@H]1C(=O)[O-])C1CCSC1	REAL300004897020	1	50	0.0	-63.10	352.30	8.83	-54.27
CC(C)[NH+]1CCN(CCC(=O)N[C@H]2CCCCCC[C@H]2C(=O)[O-])CC1	REAL300004897033	0	60	0.0	-71.63	404.44	7.51	-64.12
CC(C)N1CC[NH+](CCC(=O)N[C@H]2CCCCCC[C@H]2C(=O)[O-])CC1	REAL300004897033	1	60	0.0	-58.65	406.27	8.45	-50.20
CC(C)[NH+]1CCN(CCCC(=O)N[C@H]2CCCCCC[C@H]2C(=O)[O-])CC1	REAL300004897034	0	63	0.0	-65.63	430.94	9.42	-56.21
CC(C)N1CC[NH+](CCCC(=O)N[C@H]2CCCCCC[C@H]2C(=O)[O-])CC1	REAL300004897034	1	63	0.0	-64.52	427.93	9.22	-55.30
O=C([O-])[C@@H]1CCCCCC[C@@H]1NC(=O)C1CCCC2CCC[N@@H+]21	REAL300004897035	0	53	0.0	-53.83	357.59	9.41	-44.42
O=C([O-])[C@@H]1CCCCCC[C@@H]1NC(=O)C1CCCC2CCC[N@H+]21	REAL300004897035	1	53	0.0	-49.39	358.83	10.33	-39.06
C[NH+](C)CCN1C=C(C(=O)N[C@H]2CCCCCC[C@H]2C(=O)[O-])C=N1	REAL300004897037	0	52	0.0	-84.37	378.97	8.12	-76.25
O=C([O-])[C@@H]1CCCCCC[C@@H]1NC(=O)CC[NH+]1CCN(C2=CC=CC=C2)CC1	REAL300004897041	0	61	0.0	-69.44	425.82	9.91	-59.53
O=C([O-])[C@@H]1CCCCCC[C@@H]1NC(=O)C1CCC[N@H+](CC2=CC=CN=C2)C1	REAL300004897043	0	58	0.0	-60.43	400.45	11.09	-49.34
O=C([O-])[C@@H]1CCCCCC[C@@H]1NC(=O)C1CCC[N@@H+](CC2=CC=CN=C2)C1	REAL300004897043	1	58	0.0	-61.95	410.30	10.83	-51.12
CC(C(=O)N[C@H]1CCCCCC[C@H]1C(=O)[O-])[N@@H+]1CCC2=CC=CC=C2C1	REAL300004897048	1	56	0.0	-54.77	391.02	11.84	-42.93
CC(C(=O)N[C@H]1CCCCCC[C@H]1C(=O)[O-])[N@H+]1CCC2=CC=CC=C2C1	REAL300004897048	1	56	0.0	-59.86	390.14	11.12	-48.74
O=C([O-])[C@@H]1CCCCCC[C@@H]1NC(=O)CC1CC[N@H+](CC2=CC=CC=C2)C1	REAL300004897068	0	59	0.0	-67.50	419.33	12.65	-54.85
O=C([O-])[C@@H]1CCCCCC[C@@H]1NC(=O)CC1CC[N@@H+](CC2=CC=CC=C2)C1	REAL300004897068	1	59	0.0	-77.59	420.13	11.87	-65.72
C[NH+](C)CCN1C=CC(C(=O)N[C@H]2CCCCCC[C@H]2C(=O)[O-])=N1	REAL300004897081	0	52	0.0	-77.10	379.01	9.02	-68.08
C[NH+](C)CCN1N=CC=C1C(=O)N[C@H]1CCCCCC[C@H]1C(=O)[O-]	REAL300004897082	0	52	0.0	-53.20	371.92	8.41	-44.79
CCC1=[NH+]C=CN1C(C)CC(=O)N[C@H]1CCCCCC[C@H]1C(=O)[O-]	REAL300004897083	1	53	0.0	-62.76	379.00	9.79	-52.97
CC[C@@H]1[C@@H](C(=O)N[C@H]2CCCCCC[C@H]2C(=O)[O-])CC[N@@H+]1C	REAL300004897086	0	52	0.0	-71.63	349.28	8.21	-63.42
CC[C@@H]1[C@@H](C(=O)N[C@H]2CCCCCC[C@H]2C(=O)[O-])CC[N@H+]1C	REAL300004897086	1	52	0.0	-70.75	354.07	8.52	-62.23
CC1C[N@H+](C)CC(C(=O)N[C@H]2CCCCCC[C@H]2C(=O)[O-])O1	REAL300004897096	1	50	0.0	-42.01	345.60	8.43	-33.58
CC1C[N@@H+](C)CC(C(=O)N[C@H]2CCCCCC[C@H]2C(=O)[O-])O1	REAL300004897096	1	50	0.0	-81.76	353.30	7.77	-73.99
O=C([O-])[C@@H]1CCCCCC[C@@H]1NC(=O)C1CCC[N@H+](CC2=CC=CC(F)=C2)C1	REAL300004897100	0	59	0.0	-62.63	415.95	12.07	-50.56
O=C([O-])[C@@H]1CCCCCC[C@@H]1NC(=O)C1CCC[N@@H+](CC2=CC=CC(F)=C2)C1	REAL300004897100	1	59	0.0	-64.21	415.69	12.01	-52.20
CC(C[NH+]1CCOCC1)C(=O)N[C@H]1CCCCCC[C@H]1C(=O)[O-]	REAL300004897105	0	53	0.0	-66.56	364.35	7.30	-59.26
O=C([O-])[C@@H]1CCCCCC[C@@H]1NC(=O)CC[NH+]1CCN(C2=CC=CC=N2)CC1	REAL300004897106	0	60	0.0	-68.57	423.58	9.33	-59.24
CC1CC[NH+](CC(=O)N[C@H]2CCCCCC[C@H]2C(=O)[O-])CC1	REAL300004897116	0	52	0.0	-59.09	355.60	9.06	-50.03
CC[N@@H+]1CCOC(C(=O)N[C@H]2CCCCCC[C@H]2C(=O)[O-])C1	REAL300004897129	1	50	0.0	-78.15	349.90	7.70	-70.45
CC[N@H+]1CCOC(C(=O)N[C@H]2CCCCCC[C@H]2C(=O)[O-])C1	REAL300004897129	1	50	0.0	-81.09	348.18	7.67	-73.42
CN1C=CN=C1C[NH+]1CCC(C(=O)N[C@H]2CCCCCC[C@H]2C(=O)[O-])CC1	REAL300004897160	1	59	0.0	-77.29	415.72	10.17	-67.12
O=C([O-])[C@@H]1CCCCCC[C@@H]1NC(=O)C1CC[N@@H+](C2CCCCC2)C1	REAL300004897161	0	59	0.0	-62.52	399.07	11.28	-51.24
O=C([O-])[C@@H]1CCCCCC[C@@H]1NC(=O)C1CC[N@H+](C2CCCCC2)C1	REAL300004897161	1	59	0.0	-66.69	398.55	10.51	-56.18
C[N@@H+]1CCCC1CCC(=O)N[C@H]1CCCCCC[C@H]1C(=O)[O-]	REAL300004897167	0	52	0.0	-61.10	356.20	9.52	-51.58
C[N@H+]1CCCC1CCC(=O)N[C@H]1CCCCCC[C@H]1C(=O)[O-]	REAL300004897167	1	52	0.0	-69.79	354.95	8.59	-61.20
O=C([O-])[C@@H]1CCCCCC[C@@H]1NC(=O)C1CCC2CCCC[N@@H+]21	REAL300004897179	0	53	0.0	-51.34	364.49	10.38	-40.96
O=C([O-])[C@@H]1CCCCCC[C@@H]1NC(=O)C1CCC2CCCC[N@H+]21	REAL300004897179	1	53	0.0	-57.87	360.82	9.52	-48.35
C[NH+]1CCN(CC2=CC=CC(C(=O)N[C@H]3CCCCCC[C@H]3C(=O)[O-])=C2)CC1	REAL300004897193	0	61	0.0	-75.78	430.90	10.33	-65.45
C[NH+]1CCN(CC2=CC=C(C(=O)N[C@H]3CCCCCC[C@H]3C(=O)[O-])C=C2)CC1	REAL300004897194	0	61	0.0	-73.01	431.16	10.40	-62.61
CN1CC[NH+](CC2=CC=C(C(=O)N[C@H]3CCCCCC[C@H]3C(=O)[O-])C=C2)CC1	REAL300004897194	1	61	0.0	-73.94	430.55	10.30	-63.64
CC[NH+](CC)CCOC1=CC=C(C(=O)N[C@H]2CCCCCC[C@H]2C(=O)[O-])C=C1	REAL300004897195	0	62	0.0	-72.87	437.49	12.13	-60.74
CC(C)[NH+]1CCC(C(=O)N[C@H]2CCCCCC[C@H]2C(=O)[O-])CC1	REAL300004897203	0	55	0.0	-74.31	368.27	9.19	-65.12
O=C([O-])[C@@H]1CCCCCC[C@@H]1NC(=O)C12CC[N@H+](C1)CCC2	REAL300004897276	0	50	0.0	-62.38	337.21	8.64	-53.74
O=C([O-])[C@@H]1CCCCCC[C@@H]1NC(=O)C12CC[N@@H+](C1)CCC2	REAL300004897276	1	50	0.0	-86.54	335.60	7.94	-78.60
CC1CCC(C)[NH+]1CC(=O)N[C@H]1CCCCCC[C@H]1C(=O)[O-]	REAL300004897316	0	52	0.0	-53.70	351.58	8.40	-45.30
C[NH+](C)CC1=CC=CC(C(=O)N[C@H]2CCCCCC[C@H]2C(=O)[O-])=C1	REAL300004897317	0	52	0.0	-78.41	372.81	10.11	-68.30
O=C([O-])[C@@H]1CCCCCC[C@@H]1NC(=O)C1CCC[N@H+](CC2=CC=CC=C2)C1	REAL300004897318	0	59	0.0	-66.15	414.20	11.76	-54.39
O=C([O-])[C@@H]1CCCCCC[C@@H]1NC(=O)C1CCC[N@@H+](CC2=CC=CC=C2)C1	REAL300004897318	1	59	0.0	-59.23	415.40	12.68	-46.55
C#CC[NH+]1CCC(C(=O)N[C@H]2CCCCCC[C@H]2C(=O)[O-])CC1	REAL300004897369	0	51	0.0	-73.47	362.26	9.38	-64.09
CC[NH+]1CCN(CCC(=O)N[C@H]2CCCCCC[C@H]2C(=O)[O-])CC1	REAL300004897371	0	57	0.0	-76.95	390.48	7.09	-69.86
CCN1CC[NH+](CCC(=O)N[C@H]2CCCCCC[C@H]2C(=O)[O-])CC1	REAL300004897371	1	57	0.0	-66.13	391.63	7.22	-58.91
CC(C)C1=[NH+]C=CN1CCC(=O)N[C@H]1CCCCCC[C@H]1C(=O)[O-]	REAL300004897378	1	53	0.0	-57.32	380.04	10.53	-46.79
CC(C(=O)N[C@H]1CCCCCC[C@H]1C(=O)[O-])[NH+]1CCCCCC1	REAL300004897409	0	55	0.0	-57.67	362.10	9.03	-48.64
C[N@@H+]1CCC2=C(C1)C1=CC(C(=O)N[C@H]3CCCCCC[C@H]3C(=O)[O-])=CC=C1N2	REAL300004897443	1	57	0.0	-84.39	406.00	10.50	-73.89
C[N@H+]1CCC2=C(C1)C1=CC(C(=O)N[C@H]3CCCCCC[C@H]3C(=O)[O-])=CC=C1N2	REAL300004897443	1	57	0.0	-84.74	406.18	10.48	-74.26
CC[NH+](CC)CC1=CC=C(C(=O)N[C@H]2CCCCCC[C@H]2C(=O)[O-])O1	REAL300004897485	0	55	0.0	-67.02	389.98	10.31	-56.71
O=C([O-])[C@@H]1CCCCCC[C@@H]1NC(=O)CCCC[NH+]1CCCC1	REAL300004897486	0	55	0.0	-64.83	384.40	10.69	-54.14
CC1=CC=C(N2CCC(C(=O)N[C@H]3CCCCCC[C@H]3C(=O)[O-])CC2)[NH+]=C1	REAL300004897488	1	58	0.0	-74.70	406.81	9.48	-65.22
C[N@H+](CC(=O)N[C@H]1CCCCCC[C@H]1C(=O)[O-])CC1=CC=CC=C1	REAL300004897489	1	52	0.0	-55.47	370.79	11.02	-44.45
C[N@@H+](CC(=O)N[C@H]1CCCCCC[C@H]1C(=O)[O-])CC1=CC=CC=C1	REAL300004897489	1	52	0.0	-56.02	370.84	11.02	-45.00
O=C([O-])[C@@H]1CCCCCC[C@@H]1NC(=O)C1=CN(C2=CC=[NH+]C=C2)N=C1	REAL300004897508	1	47	0.0	-73.26	354.95	8.87	-64.39
C[NH+](C)CC1=CC(C(=O)N[C@H]2CCCCCC[C@H]2C(=O)[O-])=NO1	REAL300004897531	1	48	0.0	-74.22	353.24	8.46	-65.76
CC1C[N@H+](CC2=CC=CC=C2)CC1C(=O)N[C@H]1CCCCCC[C@H]1C(=O)[O-]	REAL300004897535	0	59	0.0	-65.11	409.89	12.21	-52.90
CC1C[N@@H+](CC2=CC=CC=C2)CC1C(=O)N[C@H]1CCCCCC[C@H]1C(=O)[O-]	REAL300004897535	1	59	0.0	-64.58	418.73	11.67	-52.91
CC(C)[N@@H+]1CCCC1C(=O)N[C@H]1CCCCCC[C@H]1C(=O)[O-]	REAL300004897551	0	52	0.0	-50.18	341.78	8.51	-41.67
CC(C)[N@H+]1CCCC1C(=O)N[C@H]1CCCCCC[C@H]1C(=O)[O-]	REAL300004897551	1	52	0.0	-42.10	336.61	9.37	-32.73
C[NH+](C)CCOC1=CC=C(C=CC(=O)N[C@H]2CCCCCC[C@H]2C(=O)[O-])C=C1	REAL300004897558	0	60	0.0	-90.95	437.16	11.07	-79.88
C[NH+]1CCC(OCC(=O)N[C@H]2CCCCCC[C@H]2C(=O)[O-])CC1	REAL300004897572	0	53	0.0	-69.96	373.97	9.52	-60.44
O=C([O-])[C@@H]1CCCCCC[C@@H]1NC(=O)C1=CC=C(C[NH+]2CCCCC2)O1	REAL300004897577	0	56	0.0	-68.09	400.24	11.10	-56.99
CCC[N@@H+]1CCCC(C(=O)N[C@H]2CCCCCC[C@H]2C(=O)[O-])C1	REAL300004897726	0	55	0.0	-54.86	370.31	9.77	-45.09
CCC[N@H+]1CCCC(C(=O)N[C@H]2CCCCCC[C@H]2C(=O)[O-])C1	REAL300004897726	1	55	0.0	-60.76	378.07	10.51	-50.25
O=C([O-])[C@@H]1CCCCCC[C@@H]1NC(=O)C[NH+]1CCC(CO)CC1	REAL300004897754	1	53	0.0	-60.11	366.81	5.74	-54.37
CC(C)[N@@H+]1CCCC(C(=O)N[C@H]2CCCCCC[C@H]2C(=O)[O-])C1	REAL300004897937	0	55	0.0	-50.04	366.56	10.38	-39.66
CC(C)[N@H+]1CCCC(C(=O)N[C@H]2CCCCCC[C@H]2C(=O)[O-])C1	REAL300004897937	1	55	0.0	-60.52	367.28	9.60	-50.92
C[N@@H+]1CC(C(=O)N[C@H]2CCCCCC[C@H]2C(=O)[O-])C(C(F)(F)F)C1	REAL300004897938	0	49	0.0	-73.77	357.52	9.12	-64.65
C[N@H+]1CC(C(=O)N[C@H]2CCCCCC[C@H]2C(=O)[O-])C(C(F)(F)F)C1	REAL300004897938	1	49	0.0	-86.52	358.48	8.40	-78.12
CC1=C(C)[NH+]=C(CCC(=O)N[C@H]2CCCCCC[C@H]2C(=O)[O-])N1	REAL300004897960	1	50	0.0	-61.92	363.26	7.86	-54.06
C[NH+](C)CCC1=CC=CC(C(=O)N[C@H]2CCCCCC[C@H]2C(=O)[O-])=C1	REAL300004898352	0	55	0.0	-82.15	395.31	10.96	-71.19
C[NH+](C)CCOC1=CC=C(C(=O)N[C@H]2CCCCCC[C@H]2C(=O)[O-])C=C1	REAL300004898360	0	56	0.0	-74.15	402.29	10.79	-63.36
O=C([O-])[C@@H]1CCCCCC[C@@H]1NC(=O)CC1CC[NH+](CC2=CC=CC=C2)CC1	REAL300004898454	0	62	0.0	-72.85	432.72	12.52	-60.33
CC1C[N@H+](CC2=CC=C(C(=O)N[C@H]3CCCCCC[C@H]3C(=O)[O-])C=C2)CCO1	REAL300004898456	1	60	0.0	-86.35	418.53	10.23	-76.12
CC1C[N@@H+](CC2=CC=C(C(=O)N[C@H]3CCCCCC[C@H]3C(=O)[O-])C=C2)CCO1	REAL300004898456	1	60	0.0	-86.54	425.28	10.27	-76.27
C[NH+](C)[C@H]1CC[C@@H](C(=O)N[C@H]2CCCCCC[C@H]2C(=O)[O-])CC1	REAL300004898487	0	55	0.0	-71.56	361.67	10.18	-61.38
CC1=[NH+]C=C2C=CC(C(=O)N[C@H]3CCCCCC[C@H]3C(=O)[O-])=CN21	REAL300004898491	0	47	0.0	-60.34	347.21	10.71	-49.63
CC(C)C[N@@H+]1CCCC(C(=O)N[C@H]2CCCCCC[C@H]2C(=O)[O-])C1	REAL300004898540	0	58	0.0	-64.29	394.19	10.29	-54.00
CC(C)C[N@H+]1CCCC(C(=O)N[C@H]2CCCCCC[C@H]2C(=O)[O-])C1	REAL300004898540	1	58	0.0	-65.95	394.12	10.30	-55.65
CC[N@@H+]1CCCC(C(=O)N[C@H]2CCCCCC[C@H]2C(=O)[O-])C1	REAL300004898541	0	52	0.0	-64.57	355.25	8.85	-55.72
CC[N@H+]1CCCC(C(=O)N[C@H]2CCCCCC[C@H]2C(=O)[O-])C1	REAL300004898541	1	52	0.0	-67.15	355.28	8.85	-58.30
C[NH+](C)CC1=CC=C(C(=O)N[C@H]2CCCCCC[C@H]2C(=O)[O-])O1	REAL300004898547	1	49	0.0	-68.55	358.69	9.23	-59.32
O=C([O-])[C@@H]1CCCCCC[C@@H]1NC(=O)C12CC(C1)C[N@@H+]2C1CC1	REAL300004898555	0	51	0.0	-54.51	356.78	9.99	-44.52
O=C([O-])[C@@H]1CCCCCC[C@@H]1NC(=O)C12CC(C1)C[N@H+]2C1CC1	REAL300004898555	1	51	0.0	-50.79	347.79	9.79	-41.00
O=C([O-])C1=CC2=CC(NC(=O)C3CC[NH+](CC4=CC=CC=C4)CC3)=CC=C2S1	REAL300004899585	0	50	0.0	-84.55	408.47	12.20	-72.35
O=C([O-])C1=CC2=CC(NC(=O)C3CCC[N@@H+]3CC3=CC=CC=C3)=CC=C2S1	REAL300004900162	0	47	0.0	-78.88	392.55	11.65	-67.23
O=C([O-])C1=CC2=CC(NC(=O)C3CCC[N@H+]3CC3=CC=CC=C3)=CC=C2S1	REAL300004900162	1	47	0.0	-77.49	391.10	11.61	-65.88
O=C([O-])C1=CC2=CC(NC(=O)C3CC[NH+](C4CC4)CC3)=CC=C2S1	REAL300004901018	0	44	0.0	-78.45	356.87	9.84	-68.61
O=C([O-])C1=CC2=CC(NC(=O)C3CCC[N@@H+]3C3CC3)=CC=C2S1	REAL300004901043	0	41	0.0	-73.71	344.79	9.47	-64.24
O=C([O-])C1=CC2=CC(NC(=O)C3CCC[N@H+]3C3CC3)=CC=C2S1	REAL300004901043	1	41	0.0	-73.80	340.17	9.35	-64.45
CC1=[NH+]C=C2CCC(C(=O)NC3=CC=C4SC(C(=O)[O-])=CC4=C3)CN21	REAL300004901049	1	42	0.0	-71.76	355.29	9.72	-62.04
O=C([O-])C1=CC2=CC(NC(=O)C(C[NH+]3CCCC3)C3=CC=CC=C3)=CC=C2S1	REAL300004901050	0	50	0.0	-76.10	410.56	12.07	-64.03
C[N@@H+]1CCCCC1C(=O)NC1=CC=C2SC(C(=O)[O-])=CC2=C1	REAL300004901130	1	40	0.0	-74.37	329.20	8.58	-65.79
C[N@H+]1CCCCC1C(=O)NC1=CC=C2SC(C(=O)[O-])=CC2=C1	REAL300004901130	1	40	0.0	-76.49	319.58	8.40	-68.09
CC(C(=O)NC1=CC=C2SC(C(=O)[O-])=CC2=C1)N1CC[NH+](C)CC1	REAL300004901131	1	45	0.0	-77.30	360.37	6.81	-70.49
C[N@@H+]1CCCC[C@H]1C(=O)NC1=CC=C2SC(C(=O)[O-])=CC2=C1	REAL300004901173	1	40	0.0	-74.34	329.00	8.58	-65.76
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COC1=C(NC(=O)C2=CC=C(NC3=CC=[NH+]C=C3)C=C2)C=CC=C1C(=O)[O-]	REAL300004906344	0	44	0.0	-77.90	366.32	8.31	-69.59
COC1=C(NC(=O)C2CCC([NH+]3CCOCC3)CC2)C=CC=C1C(=O)[O-]	REAL300004906360	0	52	0.0	-69.62	383.00	7.79	-61.83
COC1=C(NC(=O)CCCN2C=C[NH+]=C2C)C=CC=C1C(=O)[O-]	REAL300004906387	1	42	0.0	-72.34	348.55	8.58	-63.76
COC1=C(NC(=O)CCCC[NH+]2CCOCC2)C=CC=C1C(=O)[O-]	REAL300004906388	1	48	0.0	-79.17	375.80	7.26	-71.91
CC[N@H+](CC1=CC=C(C(=O)NC2=CC=CC(C(=O)[O-])=C2OC)C=C1)C(C)C	REAL300004906389	0	53	0.0	-77.55	402.81	10.74	-66.81
CC[N@@H+](CC1=CC=C(C(=O)NC2=CC=CC(C(=O)[O-])=C2OC)C=C1)C(C)C	REAL300004906389	1	53	0.0	-79.52	394.29	10.47	-69.05
COC1=C(NC(=O)C2CC[N@H+](CC3=CC=CC=C3)C2)C=CC=C1C(=O)[O-]	REAL300004906408	0	48	0.0	-77.14	380.71	10.05	-67.09
COC1=C(NC(=O)C2CC[N@@H+](CC3=CC=CC=C3)C2)C=CC=C1C(=O)[O-]	REAL300004906408	1	48	0.0	-78.28	381.46	10.19	-68.09
COC1=C(NC(=O)C2CC[NH+](C3CCSC3)CC2)C=CC=C1C(=O)[O-]	REAL300004906409	0	49	0.0	-83.83	380.32	9.56	-74.27
COC1=C(NC(=O)CC2([NH+]3CCOCC3)CCCC2)C=CC=C1C(=O)[O-]	REAL300004906436	0	52	0.0	-77.41	371.23	7.54	-69.87
CCC(C(=O)NC1=CC=CC(C(=O)[O-])=C1OC)[NH+](CC)CC	REAL300004906440	0	46	0.0	-67.79	341.99	8.09	-59.70
COC1=C(NC(=O)C(C)[N@H+](C)CC2=CC=CC=C2)C=CC=C1C(=O)[O-]	REAL300004906442	1	47	0.0	-75.22	371.53	9.66	-65.56
COC1=C(NC(=O)C(C)[N@@H+](C)CC2=CC=CC=C2)C=CC=C1C(=O)[O-]	REAL300004906442	1	47	0.0	-74.62	371.19	9.67	-64.95
COC1=C(NC(=O)C2CCC[N@H+](CCC3=CC=CC=C3)C2)C=CC=C1C(=O)[O-]	REAL300004906450	0	54	0.0	-79.97	421.40	11.71	-68.26
COC1=C(NC(=O)C2CCC[N@@H+](CCC3=CC=CC=C3)C2)C=CC=C1C(=O)[O-]	REAL300004906450	1	54	0.0	-74.84	414.78	11.91	-62.93
COC1=C(NC(=O)C2=CC=C(C[NH+](C)C)N=C2)C=CC=C1C(=O)[O-]	REAL300004906464	0	43	0.0	-78.47	351.57	7.30	-71.17
CCC[NH+](CCC)CCCC(=O)NC1=CC=CC(C(=O)[O-])=C1OC	REAL300004906472	0	52	0.0	-76.49	395.59	9.61	-66.88
COC1=C(NC(=O)CN2C=C[NH+]=C2C(C)C)C=CC=C1C(=O)[O-]	REAL300004906480	1	42	0.0	-69.73	342.39	8.41	-61.32
COC1=C(NC(=O)C2=CC=C(C[NH+]3CCCC3)C=C2)C=CC=C1C(=O)[O-]	REAL300004906494	0	48	0.0	-80.57	379.72	10.32	-70.25
COC1=C(NC(=O)C2=CC=CC(C[NH+]3CCCCC3)=C2)C=CC=C1C(=O)[O-]	REAL300004906499	0	51	0.0	-77.54	397.31	11.01	-66.53
CCN1CCC([NH+]2CCC(C(=O)NC3=CC=CC(C(=O)[O-])=C3OC)CC2)CC1	REAL300004906504	0	59	0.0	-77.89	431.61	8.48	-69.41
COC1=C(NC(=O)C2=CC=C(C[NH+]3CC(C)OC(C)C3)C=C2)C=CC=C1C(=O)[O-]	REAL300004906510	1	55	0.0	-84.01	429.78	10.06	-73.95
COC1=C(NC(=O)CC2C[N@H+](CC3=CC=CC=C3)CCO2)C=CC=C1C(=O)[O-]	REAL300004906523	1	52	0.0	-84.51	405.06	10.08	-74.43
COC1=C(NC(=O)CC2C[N@@H+](CC3=CC=CC=C3)CCO2)C=CC=C1C(=O)[O-]	REAL300004906523	1	52	0.0	-84.98	405.22	10.08	-74.90
COC1=C(NC(=O)C2=C(C)N(C3=CC=[NH+]C=C3)N=C2)C=CC=C1C(=O)[O-]	REAL300004906538	1	42	0.0	-82.78	351.66	7.52	-75.26
COC1=C(NC(=O)C2=CC=C(C[NH+]3CCCCC3)C=C2)C=CC=C1C(=O)[O-]	REAL300004906541	0	51	0.0	-80.60	397.29	11.02	-69.58
COC1=C(NC(=O)C2=NOC(C[NH+]3CCCC3)=C2)C=CC=C1C(=O)[O-]	REAL300004906552	1	44	0.0	-81.40	360.89	7.77	-73.63
COC1=C(NC(=O)C2=CC=C(CC[NH+](C)C)C=C2)C=CC=C1C(=O)[O-]	REAL300004906553	0	47	0.0	-82.57	377.39	10.01	-72.56
COC1=C(NC(=O)C(C)[NH+]2CCC(CC3=CC=CC=C3)CC2)C=CC=C1C(=O)[O-]	REAL300004906568	0	57	0.0	-73.34	434.34	12.16	-61.18
COC1=C(NC(=O)C[N@H+](C)CC(C)(C)C)C=CC=C1C(=O)[O-]	REAL300004906606	0	46	0.0	-74.11	347.71	8.25	-65.86
COC1=C(NC(=O)C[N@@H+](C)CC(C)(C)C)C=CC=C1C(=O)[O-]	REAL300004906606	1	46	0.0	-75.50	343.44	8.09	-67.41
COC1=C(NC(=O)C[N@H+](C)CCC2=CC=CC=C2)C=CC=C1C(=O)[O-]	REAL300004906608	1	47	0.0	-79.11	376.66	10.11	-69.00
COC1=C(NC(=O)C[N@@H+](C)CCC2=CC=CC=C2)C=CC=C1C(=O)[O-]	REAL300004906608	1	47	0.0	-79.87	375.92	10.12	-69.75
COCCOCC[N@H+](C)CCC(=O)NC1=CC=CC(C(=O)[O-])=C1OC	REAL300004906609	0	51	0.0	-77.20	405.57	6.29	-70.91
COCCOCC[N@@H+](C)CCC(=O)NC1=CC=CC(C(=O)[O-])=C1OC	REAL300004906609	1	51	0.0	-77.85	405.78	6.29	-71.56
COC1=C(NC(=O)CCC[NH+]2CCN(C3=CC=CC=C3)CC2)C=CC=C1C(=O)[O-]	REAL300004906620	0	56	0.0	-81.68	431.89	9.82	-71.86
CCCCCC[N@H+](C)CC(=O)NC1=CC=CC(C(=O)[O-])=C1OC	REAL300004906622	0	49	0.0	-76.40	381.25	9.44	-66.96
CCCCCC[N@@H+](C)CC(=O)NC1=CC=CC(C(=O)[O-])=C1OC	REAL300004906622	1	49	0.0	-77.03	380.49	9.44	-67.59
COC1=C(NC(=O)C2=CC3=C[NH+]=CN3C=C2)C=CC=C1C(=O)[O-]	REAL300004906636	1	36	0.0	-78.99	307.97	9.18	-69.81
COC1=C(NC(=O)C[N@H+](C)C2CCSC2)C=CC=C1C(=O)[O-]	REAL300004906652	1	42	0.0	-79.34	336.80	7.93	-71.41
COC1=C(NC(=O)C[N@@H+](C)C2CCSC2)C=CC=C1C(=O)[O-]	REAL300004906652	1	42	0.0	-80.66	337.05	7.91	-72.75
COC1=C(NC(=O)CCN2CC[NH+](C(C)C)CC2)C=CC=C1C(=O)[O-]	REAL300004906663	0	52	0.0	-75.02	387.84	6.46	-68.56
COC1=C(NC(=O)CCCN2CC[NH+](C(C)C)CC2)C=CC=C1C(=O)[O-]	REAL300004906664	0	55	0.0	-72.88	414.38	7.65	-65.23
COC1=C(NC(=O)CCC[NH+]2CCN(C(C)C)CC2)C=CC=C1C(=O)[O-]	REAL300004906664	1	55	0.0	-77.34	410.76	7.44	-69.90
COC1=C(NC(=O)C2CCCC3CCC[N@@H+]32)C=CC=C1C(=O)[O-]	REAL300004906665	0	45	0.0	-70.91	332.35	8.23	-62.68
COC1=C(NC(=O)C2CCCC3CCC[N@H+]32)C=CC=C1C(=O)[O-]	REAL300004906665	1	45	0.0	-71.48	333.03	8.25	-63.23
COC1=C(NC(=O)C2=CN(CC[NH+](C)C)N=C2)C=CC=C1C(=O)[O-]	REAL300004906667	0	44	0.0	-82.68	361.85	7.15	-75.53
COC1=C(NC(=O)CC[NH+]2CCN(C3=CC=CC(C)=C3)CC2)C=CC=C1C(=O)[O-]	REAL300004906670	0	56	0.0	-81.57	431.74	9.68	-71.89
COC1=C(NC(=O)CC[NH+]2CCN(C3=CC=CC=C3)CC2)C=CC=C1C(=O)[O-]	REAL300004906671	0	53	0.0	-81.51	410.33	9.01	-72.50
COC1=C(NC(=O)C2CCC[N@H+](CC3=CC=CN=C3)C2)C=CC=C1C(=O)[O-]	REAL300004906672	0	50	0.0	-79.51	387.13	9.29	-70.22
COC1=C(NC(=O)C2CCC[N@@H+](CC3=CC=CN=C3)C2)C=CC=C1C(=O)[O-]	REAL300004906672	1	50	0.0	-80.48	386.30	9.28	-71.20
COC1=C(NC(=O)CC2CC[N@H+](CC3=CC=CC=C3)C2)C=CC=C1C(=O)[O-]	REAL300004906697	0	51	0.0	-80.66	402.73	10.89	-69.77
COC1=C(NC(=O)CC2CC[N@@H+](CC3=CC=CC=C3)C2)C=CC=C1C(=O)[O-]	REAL300004906697	1	51	0.0	-80.36	402.12	10.89	-69.47
COC1=C(NC(=O)C2=NN(CC[NH+](C)C)C=C2)C=CC=C1C(=O)[O-]	REAL300004906711	0	44	0.0	-82.78	362.16	7.18	-75.60
COC1=C(NC(=O)C2=CC=NN2CC[NH+](C)C)C=CC=C1C(=O)[O-]	REAL300004906712	0	44	0.0	-68.45	344.65	7.62	-60.83
CCC1=[NH+]C=CN1C(C)CC(=O)NC1=CC=CC(C(=O)[O-])=C1OC	REAL300004906713	1	45	0.0	-69.80	363.54	8.88	-60.92
CC[C@@H]1[C@@H](C(=O)NC2=CC=CC(C(=O)[O-])=C2OC)CC[N@@H+]1C	REAL300004906716	0	44	0.0	-75.72	333.97	7.32	-68.40
CC[C@@H]1[C@@H](C(=O)NC2=CC=CC(C(=O)[O-])=C2OC)CC[N@H+]1C	REAL300004906716	1	44	0.0	-75.05	338.61	7.73	-67.32
COC1=C(NC(=O)C2=NNC(C3CCC[N@@H+]3C)=C2)C=CC=C1C(=O)[O-]	REAL300004906719	1	45	0.0	-80.21	357.67	6.21	-74.00
COC1=C(NC(=O)C2=NNC(C3CCC[N@H+]3C)=C2)C=CC=C1C(=O)[O-]	REAL300004906719	1	45	0.0	-81.58	363.36	6.74	-74.84
COC1=C(NC(=O)C2C[N@H+](C)CC(C)O2)C=CC=C1C(=O)[O-]	REAL300004906726	1	42	0.0	-82.17	328.67	6.33	-75.84
COC1=C(NC(=O)C2C[N@@H+](C)CC(C)O2)C=CC=C1C(=O)[O-]	REAL300004906726	1	42	0.0	-80.46	329.14	6.74	-73.72
COC1=C(NC(=O)C2CCC[N@H+](CC3=CC=CC(F)=C3)C2)C=CC=C1C(=O)[O-]	REAL300004906730	0	51	0.0	-80.10	405.28	10.91	-69.19
COC1=C(NC(=O)C2CCC[N@@H+](CC3=CC=CC(F)=C3)C2)C=CC=C1C(=O)[O-]	REAL300004906730	1	51	0.0	-77.69	397.79	11.11	-66.58
COC1=C(NC(=O)C(C)C[NH+]2CCOCC2)C=CC=C1C(=O)[O-]	REAL300004906735	1	45	0.0	-77.11	349.05	6.39	-70.72
COC1=C(NC(=O)CC[NH+]2CCN(C3=CC=CC=N3)CC2)C=CC=C1C(=O)[O-]	REAL300004906736	0	52	0.0	-81.47	408.09	8.43	-73.04
COC1=C(NC(=O)C[NH+]2CCC(C)CC2)C=CC=C1C(=O)[O-]	REAL300004906746	1	44	0.0	-75.84	339.20	8.18	-67.66
CC[N@@H+]1CCOC(C(=O)NC2=CC=CC(C(=O)[O-])=C2OC)C1	REAL300004906759	1	42	0.0	-79.29	332.44	6.67	-72.62
CC[N@H+]1CCOC(C(=O)NC2=CC=CC(C(=O)[O-])=C2OC)C1	REAL300004906759	1	42	0.0	-71.13	325.88	6.49	-64.64
COC1=C(NC(=O)CCC2CCC[N@@H+]2C)C=CC=C1C(=O)[O-]	REAL300004906797	0	44	0.0	-75.67	337.78	7.68	-67.99
COC1=C(NC(=O)CCC2CCC[N@H+]2C)C=CC=C1C(=O)[O-]	REAL300004906797	1	44	0.0	-76.10	345.00	8.17	-67.93
COC1=C(NC(=O)C2CCC3CCCC[N@@H+]32)C=CC=C1C(=O)[O-]	REAL300004906809	0	45	0.0	-70.75	338.07	8.18	-62.57
COC1=C(NC(=O)C2CCC3CCCC[N@H+]32)C=CC=C1C(=O)[O-]	REAL300004906809	1	45	0.0	-67.77	345.41	8.60	-59.17
COC1=C(NC(=O)C2=CC=CC(CN3CC[NH+](C)CC3)=C2)C=CC=C1C(=O)[O-]	REAL300004906823	0	53	0.0	-75.96	414.31	8.58	-67.38
COC1=C(NC(=O)C2=CC=C(CN3CC[NH+](C)CC3)C=C2)C=CC=C1C(=O)[O-]	REAL300004906824	0	53	0.0	-78.15	413.54	8.60	-69.55
COC1=C(NC(=O)C2=CC=C(C[NH+]3CCN(C)CC3)C=C2)C=CC=C1C(=O)[O-]	REAL300004906824	1	53	0.0	-81.47	413.82	8.47	-73.00
COC1=C(NC(=O)C[NH+]2C(C)CCC2C)C=CC=C1C(=O)[O-]	REAL300004906942	0	44	0.0	-70.15	334.36	7.55	-62.60
COC1=C(NC(=O)C2=CC=CC(C[NH+](C)C)=C2)C=CC=C1C(=O)[O-]	REAL300004906943	0	44	0.0	-79.01	355.69	9.16	-69.85
COC1=C(NC(=O)C2CCC[N@H+](CC3=CC=CC=C3)C2)C=CC=C1C(=O)[O-]	REAL300004906944	0	51	0.0	-75.13	391.90	11.07	-64.06
COC1=C(NC(=O)C2CCC[N@@H+](CC3=CC=CC=C3)C2)C=CC=C1C(=O)[O-]	REAL300004906944	1	51	0.0	-74.37	392.54	11.05	-63.32
C#CC[NH+]1CCC(C(=O)NC2=CC=CC(C(=O)[O-])=C2OC)CC1	REAL300004906994	0	43	0.0	-79.41	346.58	8.47	-70.94
COC1=C(NC(=O)CCN2C=C[NH+]=C2C(C)C)C=CC=C1C(=O)[O-]	REAL300004907002	1	45	0.0	-69.31	363.00	8.83	-60.48
COC1=C(NC(=O)C(C)[NH+]2CCCCCC2)C=CC=C1C(=O)[O-]	REAL300004907032	0	47	0.0	-69.96	345.71	8.14	-61.82
COC1=C(NC(=O)C2=CC=C3NC4=C(C[N@H+](C)CC4)C3=C2)C=CC=C1C(=O)[O-]	REAL300004907066	1	49	0.0	-82.29	390.74	9.56	-72.73
COC1=C(NC(=O)C2=CC=C3NC4=C(C[N@@H+](C)CC4)C3=C2)C=CC=C1C(=O)[O-]	REAL300004907066	1	49	0.0	-82.69	389.96	9.58	-73.11
CC[NH+](CC)CC1=CC=C(C(=O)NC2=CC=CC(C(=O)[O-])=C2OC)O1	REAL300004907110	0	47	0.0	-75.49	376.66	8.86	-66.63
COC1=C(NC(=O)CCCC[NH+]2CCCC2)C=CC=C1C(=O)[O-]	REAL300004907111	0	47	0.0	-75.93	368.86	8.99	-66.94
COC1=C(NC(=O)C2CCN(C3=CC=C(C)C=[NH+]3)CC2)C=CC=C1C(=O)[O-]	REAL300004907113	1	50	0.0	-72.12	391.42	8.74	-63.38
COC1=C(NC(=O)C[N@H+](C)CC2=CC=CC=C2)C=CC=C1C(=O)[O-]	REAL300004907114	1	44	0.0	-79.13	354.31	9.28	-69.85
COC1=C(NC(=O)C[N@@H+](C)CC2=CC=CC=C2)C=CC=C1C(=O)[O-]	REAL300004907114	1	44	0.0	-78.99	354.25	9.28	-69.71
COC1=C(NC(=O)C2=CC=C(N3CC[NH+](C(C)C)CC3)C=C2)C=CC=C1C(=O)[O-]	REAL300004907118	0	56	0.0	-79.48	423.76	9.53	-69.95
COC1=C(NC(=O)C2=NOC(C[NH+](C)C)=C2)C=CC=C1C(=O)[O-]	REAL300004907158	1	40	0.0	-82.84	336.62	6.71	-76.13
COC1=C(NC(=O)C2C[N@H+](CC3=CC=CC=C3)CC2C)C=CC=C1C(=O)[O-]	REAL300004907162	0	51	0.0	-81.82	401.19	10.75	-71.07
COC1=C(NC(=O)C2C[N@@H+](CC3=CC=CC=C3)CC2C)C=CC=C1C(=O)[O-]	REAL300004907162	1	51	0.0	-80.24	398.14	10.75	-69.49
COC1=C(NC(=O)C2CCC[N@@H+]2C(C)C)C=CC=C1C(=O)[O-]	REAL300004907180	0	44	0.0	-70.64	328.37	7.72	-62.92
COC1=C(NC(=O)C2CCC[N@H+]2C(C)C)C=CC=C1C(=O)[O-]	REAL300004907180	1	44	0.0	-72.71	327.51	7.68	-65.03
COC1=C(NC(=O)C=CC2=CC=C(OCC[NH+](C)C)C=C2)C=CC=C1C(=O)[O-]	REAL300004907187	0	52	0.0	-80.29	420.00	10.13	-70.16
COC1=C(NC(=O)COC2CC[NH+](C)CC2)C=CC=C1C(=O)[O-]	REAL300004907202	0	45	0.0	-79.85	357.49	7.67	-72.18
COC1=C(NC(=O)C2=CC=C(C[NH+]3CCCCC3)O2)C=CC=C1C(=O)[O-]	REAL300004907208	0	48	0.0	-77.54	382.60	9.26	-68.28
CCC[N@@H+]1CCCC(C(=O)NC2=CC=CC(C(=O)[O-])=C2OC)C1	REAL300004907353	0	47	0.0	-71.00	354.88	8.87	-62.13
CCC[N@H+]1CCCC(C(=O)NC2=CC=CC(C(=O)[O-])=C2OC)C1	REAL300004907353	1	47	0.0	-71.03	354.78	8.88	-62.15
COC1=C(NC(=O)C2CCC[N@@H+](C(C)C)C2)C=CC=C1C(=O)[O-]	REAL300004907558	0	47	0.0	-68.69	350.36	8.66	-60.03
COC1=C(NC(=O)C2CCC[N@H+](C(C)C)C2)C=CC=C1C(=O)[O-]	REAL300004907558	1	47	0.0	-72.89	356.62	8.45	-64.44
COC1=C(NC(=O)C2C[N@H+](C)CC2C(F)(F)F)C=CC=C1C(=O)[O-]	REAL300004907559	0	41	0.0	-78.89	333.84	7.16	-71.73
COC1=C(NC(=O)C2C[N@@H+](C)CC2C(F)(F)F)C=CC=C1C(=O)[O-]	REAL300004907559	1	41	0.0	-87.19	329.01	7.53	-79.66
COC1=C(NC(=O)CCC2=[NH+]C(C)=C(C)N2)C=CC=C1C(=O)[O-]	REAL300004907580	1	42	0.0	-70.43	347.84	6.95	-63.48
COC1=C(NC(=O)C2=CC=CC(CC[NH+](C)C)=C2)C=CC=C1C(=O)[O-]	REAL300004907970	0	47	0.0	-79.19	378.24	9.99	-69.20
COC1=C(NC(=O)C2=CC=C(OCC[NH+](C)C)C=C2)C=CC=C1C(=O)[O-]	REAL300004907977	0	48	0.0	-80.11	385.54	8.94	-71.17
COC1=C(NC(=O)CC2CC[NH+](CC3=CC=CC=C3)CC2)C=CC=C1C(=O)[O-]	REAL300004908069	0	54	0.0	-76.85	417.36	11.61	-65.24
COC1=C(NC(=O)C2=CC=C(C[N@@H+]3CCOC(C)C3)C=C2)C=CC=C1C(=O)[O-]	REAL300004908071	1	52	0.0	-82.88	403.09	9.33	-73.55
COC1=C(NC(=O)C2=CC=C(C[N@H+]3CCOC(C)C3)C=C2)C=CC=C1C(=O)[O-]	REAL300004908071	1	52	0.0	-83.14	403.00	9.33	-73.81
COC1=C(NC(=O)[C@H]2CC[C@@H]([NH+](C)C)CC2)C=CC=C1C(=O)[O-]	REAL300004908100	0	47	0.0	-70.36	348.83	8.36	-62.00
COC1=C(NC(=O)C2=CN3C(=C[NH+]=C3C)C=C2)C=CC=C1C(=O)[O-]	REAL300004908104	0	39	0.0	-71.09	329.18	8.95	-62.14
COC1=C(NC(=O)C2CCC[N@H+](CC(C)C)C2)C=CC=C1C(=O)[O-]	REAL300004908153	0	50	0.0	-71.78	371.96	9.59	-62.19
COC1=C(NC(=O)C2CCC[N@@H+](CC(C)C)C2)C=CC=C1C(=O)[O-]	REAL300004908153	1	50	0.0	-71.40	368.20	9.55	-61.85
CC[N@@H+]1CCCC(C(=O)NC2=CC=CC(C(=O)[O-])=C2OC)C1	REAL300004908154	0	44	0.0	-74.25	339.98	7.93	-66.32
CC[N@H+]1CCCC(C(=O)NC2=CC=CC(C(=O)[O-])=C2OC)C1	REAL300004908154	1	44	0.0	-74.23	339.96	7.93	-66.30
COC1=C(NC(=O)C2=CC=C(C[NH+](C)C)O2)C=CC=C1C(=O)[O-]	REAL300004908160	1	41	0.0	-78.28	340.98	7.39	-70.89
COC1=C(NC(=O)C23CC(C2)C[N@@H+]3C2CC2)C=CC=C1C(=O)[O-]	REAL300004908168	1	43	0.0	-69.75	334.62	8.28	-61.47
COC1=C(NC(=O)C23CC(C2)C[N@H+]3C2CC2)C=CC=C1C(=O)[O-]	REAL300004908168	1	43	0.0	-71.61	333.94	8.75	-62.86
O=C([O-])C1CCC[N@@H+](CC(=O)N2CCCCC3=CC(O)=CC=C32)C1	REAL300004908234	0	48	0.0	-41.57	354.94	7.99	-33.58
O=C([O-])C1CCC[N@H+](CC(=O)N2CCCCC3=CC(O)=CC=C32)C1	REAL300004908234	1	48	0.0	-44.94	361.00	8.01	-36.93
CC1(OCCNC(=O)C[N@@H+]2CCCC(C(=O)[O-])C2)CCCC1	REAL300004908313	0	50	0.0	-47.16	365.06	6.90	-40.26
CC1(OCCNC(=O)C[N@H+]2CCCC(C(=O)[O-])C2)CCCC1	REAL300004908313	1	50	0.0	-43.98	363.21	6.46	-37.52
O=C([O-])C1CCC[N@@H+](CC(=O)NCCC2(O)CCCCC2)C1	REAL300004908387	0	50	0.0	-49.04	363.54	5.28	-43.76
O=C([O-])C1CCC[N@H+](CC(=O)NCCC2(O)CCCCC2)C1	REAL300004908387	1	50	0.0	-46.46	356.10	4.83	-41.63
O=C([O-])C1CCC[N@@H+](CC(=O)NC[C@@]2(O)C[C@H]3CC[C@@H]2C3)C1	REAL300004908461	0	48	0.0	-46.44	343.57	4.69	-41.75
O=C([O-])C1CCC[N@H+](CC(=O)NC[C@@]2(O)C[C@H]3CC[C@@H]2C3)C1	REAL300004908461	1	48	0.0	-47.67	349.81	4.70	-42.97
O=C([O-])CC(NC(=O)C1CC[NH+](CC2=CC=CC=C2)CC1)C1CCOCC1	REAL300004909515	0	57	0.0	-66.01	419.79	10.07	-55.94
O=C([O-])CC(NC(=O)C1CC[NH+](C2CC2)CC1)C1CCOCC1	REAL300004910799	0	51	0.0	-69.47	377.50	7.78	-61.69
CC1=[NH+]C=C2CCC(C(=O)NC(CC(=O)[O-])C3CCOCC3)CN21	REAL300004910825	1	49	0.0	-60.11	371.20	7.46	-52.65
CC1=NC(C[NH+]2CCC(C(=O)NC(CC(=O)[O-])C3CCOCC3)CC2)=CS1	REAL300004910888	1	56	0.0	-60.41	427.42	7.87	-52.54
CC(C(=O)NC(CC(=O)[O-])C1CCOCC1)N1CC[NH+](C)CC1	REAL300004910889	1	52	0.0	-70.60	369.61	4.26	-66.34
C[NH+](C)CCOC1=CC=C(CCC(=O)NC(CC(=O)[O-])C2CCOCC2)C=C1	REAL300004910960	0	60	0.0	-78.39	456.30	9.62	-68.77
O=C([O-])CC(NC(=O)C1=CN2C=[NH+]C=C2C=C1)C1CCOCC1	REAL300004911016	0	42	0.0	-63.51	331.47	8.36	-55.15
C[NH+](C)CC1(C(=O)NC(CC(=O)[O-])C2CCOCC2)CCCCC1	REAL300004911044	0	56	0.0	-74.18	376.36	8.10	-66.08
C[N@H+](CCC(=O)NC(CC(=O)[O-])C1CCOCC1)C1CCCCC1	REAL300004911048	0	56	0.0	-58.15	399.90	8.42	-49.73
C[N@@H+](CCC(=O)NC(CC(=O)[O-])C1CCOCC1)C1CCCCC1	REAL300004911048	1	56	0.0	-71.55	397.27	8.04	-63.51
O=C([O-])CC(NC(=O)C1=CC=C(NC2=CC=[NH+]C=C2)C=C1)C1CCOCC1	REAL300004911107	0	50	0.0	-75.38	392.35	7.25	-68.13
O=C([O-])CC(NC(=O)C1CCC([NH+]2CCOCC2)CC1)C1CCOCC1	REAL300004911122	0	58	0.0	-60.10	404.12	7.02	-53.08
CC1=[NH+]C=CN1CCCC(=O)NC(CC(=O)[O-])C1CCOCC1	REAL300004911148	1	48	0.0	-64.09	373.21	7.85	-56.24
O=C([O-])CC(NC(=O)CCCC[NH+]1CCOCC1)C1CCOCC1	REAL300004911149	1	54	0.0	-76.50	397.90	6.05	-70.45
CC[N@H+](CC1=CC=C(C(=O)NC(CC(=O)[O-])C2CCOCC2)C=C1)C(C)C	REAL300004911150	0	59	0.0	-67.35	419.39	9.77	-57.58
CC[N@@H+](CC1=CC=C(C(=O)NC(CC(=O)[O-])C2CCOCC2)C=C1)C(C)C	REAL300004911150	1	59	0.0	-65.07	416.81	9.52	-55.55
O=C([O-])CC(NC(=O)C1CC[N@H+](CC2=CC=CC=C2)C1)C1CCOCC1	REAL300004911174	0	54	0.0	-72.24	402.31	8.84	-63.40
O=C([O-])CC(NC(=O)C1CC[N@@H+](CC2=CC=CC=C2)C1)C1CCOCC1	REAL300004911174	1	54	0.0	-57.95	402.03	9.26	-48.69
O=C([O-])CC(NC(=O)C1CC[NH+](C2CCSC2)CC1)C1CCOCC1	REAL300004911175	0	55	0.0	-62.01	397.83	8.47	-53.54
O=C([O-])CC(NC(=O)CC1([NH+]2CCOCC2)CCCC1)C1CCOCC1	REAL300004911203	0	58	0.0	-58.42	391.45	7.01	-51.41
CCC(C(=O)NC(CC(=O)[O-])C1CCOCC1)[NH+](CC)CC	REAL300004911207	0	52	0.0	-59.97	363.97	6.85	-53.12
CC(C(=O)NC(CC(=O)[O-])C1CCOCC1)[N@H+](C)CC1=CC=CC=C1	REAL300004911209	0	53	0.0	-59.77	398.28	8.68	-51.09
CC(C(=O)NC(CC(=O)[O-])C1CCOCC1)[N@@H+](C)CC1=CC=CC=C1	REAL300004911209	1	53	0.0	-48.76	393.95	8.84	-39.92
O=C([O-])CC(NC(=O)C1CCC[N@H+](CCC2=CC=CC=C2)C1)C1CCOCC1	REAL300004911216	0	60	0.0	-51.49	435.65	11.10	-40.39
O=C([O-])CC(NC(=O)C1CCC[N@@H+](CCC2=CC=CC=C2)C1)C1CCOCC1	REAL300004911216	1	60	0.0	-62.16	441.89	10.90	-51.26
C[NH+](C)CC1=CC=C(C(=O)NC(CC(=O)[O-])C2CCOCC2)C=N1	REAL300004911229	0	49	0.0	-69.59	375.24	6.47	-63.12
CCC[NH+](CCC)CCCC(=O)NC(CC(=O)[O-])C1CCOCC1	REAL300004911235	0	58	0.0	-72.09	421.65	8.66	-63.43
C[N@@H+]1CCOC(C(=O)NC(CC(=O)[O-])C2CCOCC2)C1	REAL300004911237	1	45	0.0	-65.77	327.71	4.79	-60.98
C[N@H+]1CCOC(C(=O)NC(CC(=O)[O-])C2CCOCC2)C1	REAL300004911237	1	45	0.0	-39.61	328.70	5.13	-34.48
CC(C)C1=[NH+]C=CN1CC(=O)NC(CC(=O)[O-])C1CCOCC1	REAL300004911244	1	48	0.0	-49.46	363.92	7.59	-41.87
O=C([O-])CC(NC(=O)C1=CC=C(C[NH+]2CCCC2)C=C1)C1CCOCC1	REAL300004911258	0	54	0.0	-69.65	401.72	9.32	-60.33
O=C([O-])CC(NC(=O)C1=CC=CC(C[NH+]2CCCCC2)=C1)C1CCOCC1	REAL300004911263	0	57	0.0	-74.04	418.59	9.79	-64.25
CCN1CCC([NH+]2CCC(C(=O)NC(CC(=O)[O-])C3CCOCC3)CC2)CC1	REAL300004911268	0	65	0.0	-62.48	449.58	7.56	-54.92
C[NH+](C)CCCCC(=O)NC(CC(=O)[O-])C1CCOCC1	REAL300004911279	0	49	0.0	-75.02	364.99	6.60	-68.42
O=C([O-])CC(NC(=O)CC1C[N@H+](CC2=CC=CC=C2)CCO1)C1CCOCC1	REAL300004911288	1	58	0.0	-74.44	429.79	9.38	-65.06
O=C([O-])CC(NC(=O)CC1C[N@@H+](CC2=CC=CC=C2)CCO1)C1CCOCC1	REAL300004911288	1	58	0.0	-79.44	433.45	9.03	-70.41
CC1=C(C(=O)NC(CC(=O)[O-])C2CCOCC2)C=NN1C1=CC=[NH+]C=C1	REAL300004911300	1	48	0.0	-77.67	377.56	6.56	-71.11
O=C([O-])CC(NC(=O)C1=CC=C(C[NH+]2CCCCC2)C=C1)C1CCOCC1	REAL300004911303	0	57	0.0	-69.89	419.05	10.05	-59.84
O=C([O-])CC(NC(=O)C1=NOC(C[NH+]2CCCC2)=C1)C1CCOCC1	REAL300004911314	1	50	0.0	-70.89	381.69	6.95	-63.94
C[NH+](C)CCC1=CC=C(C(=O)NC(CC(=O)[O-])C2CCOCC2)C=C1	REAL300004911315	0	53	0.0	-79.17	401.92	9.22	-69.95
CNC1=[NH+]C(C)=CC=C1C(=O)NC(CC(=O)[O-])C1CCOCC1	REAL300004911321	1	46	0.0	-47.02	348.72	5.92	-41.10
O=C([O-])CC(NC(=O)C1C[N@H+](CC2=CC=CC=C2)CCO1)C1CCOCC1	REAL300004911322	1	55	0.0	-68.35	400.27	8.85	-59.50
O=C([O-])CC(NC(=O)C1C[N@@H+](CC2=CC=CC=C2)CCO1)C1CCOCC1	REAL300004911322	1	55	0.0	-73.02	406.22	8.31	-64.71
CC(C(=O)NC(CC(=O)[O-])C1CCOCC1)[NH+]1CCSCC1	REAL300004911365	1	48	0.0	-48.40	353.36	6.77	-41.63
C[N@H+](CC(=O)NC(CC(=O)[O-])C1CCOCC1)CC(C)(C)C	REAL300004911371	0	52	0.0	-49.70	367.43	7.37	-42.33
C[N@@H+](CC(=O)NC(CC(=O)[O-])C1CCOCC1)CC(C)(C)C	REAL300004911371	1	52	0.0	-48.05	369.02	7.30	-40.75
C[N@H+](CCC1=CC=CC=C1)CC(=O)NC(CC(=O)[O-])C1CCOCC1	REAL300004911373	0	53	0.0	-54.13	397.40	9.28	-44.85
C[N@@H+](CCC1=CC=CC=C1)CC(=O)NC(CC(=O)[O-])C1CCOCC1	REAL300004911373	1	53	0.0	-52.54	398.62	9.22	-43.32
COCCOCC[N@H+](C)CCC(=O)NC(CC(=O)[O-])C1CCOCC1	REAL300004911374	0	57	0.0	-70.95	426.49	5.05	-65.90
COCCOCC[N@@H+](C)CCC(=O)NC(CC(=O)[O-])C1CCOCC1	REAL300004911374	1	57	0.0	-73.15	427.81	5.08	-68.07
C[N@@H+]1CCCC(O)(CC(=O)NC(CC(=O)[O-])C2CCOCC2)C1	REAL300004911377	0	51	0.0	-64.57	370.81	5.15	-59.42
C[N@H+]1CCCC(O)(CC(=O)NC(CC(=O)[O-])C2CCOCC2)C1	REAL300004911377	1	51	0.0	-62.77	357.26	5.35	-57.42
CCCCCC[N@H+](C)CC(=O)NC(CC(=O)[O-])C1CCOCC1	REAL300004911388	0	55	0.0	-50.26	403.21	8.54	-41.72
CCCCCC[N@@H+](C)CC(=O)NC(CC(=O)[O-])C1CCOCC1	REAL300004911388	1	55	0.0	-54.15	404.98	8.63	-45.52
O=C([O-])CC(NC(=O)C1=CC2=C[NH+]=CN2C=C1)C1CCOCC1	REAL300004911402	1	42	0.0	-63.07	329.54	8.38	-54.69
C[N@H+](CC(=O)NC(CC(=O)[O-])C1CCOCC1)C1CCSC1	REAL300004911418	0	48	0.0	-55.06	358.99	7.08	-47.98
C[N@@H+](CC(=O)NC(CC(=O)[O-])C1CCOCC1)C1CCSC1	REAL300004911418	1	48	0.0	-58.54	360.59	7.09	-51.45
CC(C)[NH+]1CCN(CCC(=O)NC(CC(=O)[O-])C2CCOCC2)CC1	REAL300004911431	0	58	0.0	-61.79	413.62	6.03	-55.76
CC(C)N1CC[NH+](CCC(=O)NC(CC(=O)[O-])C2CCOCC2)CC1	REAL300004911431	1	58	0.0	-57.62	413.15	5.81	-51.81
CC(C)[NH+]1CCN(CCCC(=O)NC(CC(=O)[O-])C2CCOCC2)CC1	REAL300004911432	0	61	0.0	-71.13	435.71	6.42	-64.71
CC(C)N1CC[NH+](CCCC(=O)NC(CC(=O)[O-])C2CCOCC2)CC1	REAL300004911432	1	61	0.0	-72.93	432.98	6.24	-66.69
O=C([O-])CC(NC(=O)C1CCCC2CCC[N@@H+]21)C1CCOCC1	REAL300004911433	0	51	0.0	-50.56	368.05	7.48	-43.08
O=C([O-])CC(NC(=O)C1CCCC2CCC[N@H+]21)C1CCOCC1	REAL300004911433	1	51	0.0	-53.63	353.85	6.88	-46.75
C[NH+](C)CCN1C=C(C(=O)NC(CC(=O)[O-])C2CCOCC2)C=N1	REAL300004911435	0	50	0.0	-70.14	383.41	6.37	-63.77
O=C([O-])CC(NC(=O)CC[NH+]1CCN(C2=CC=CC=C2)CC1)C1CCOCC1	REAL300004911439	0	59	0.0	-75.49	432.42	7.80	-67.69
O=C([O-])CC(NC(=O)C1CCC[N@H+](CC2=CC=CN=C2)C1)C1CCOCC1	REAL300004911441	0	56	0.0	-73.04	415.18	7.87	-65.17
O=C([O-])CC(NC(=O)C1CCC[N@@H+](CC2=CC=CN=C2)C1)C1CCOCC1	REAL300004911441	1	56	0.0	-72.29	414.62	7.77	-64.52
CC(C(=O)NC(CC(=O)[O-])C1CCOCC1)[N@@H+]1CCC2=CC=CC=C2C1	REAL300004911446	1	54	0.0	-47.00	394.32	9.36	-37.64
CC(C(=O)NC(CC(=O)[O-])C1CCOCC1)[N@H+]1CCC2=CC=CC=C2C1	REAL300004911446	1	54	0.0	-48.91	394.21	9.39	-39.52
O=C([O-])CC(NC(=O)CC1CC[N@H+](CC2=CC=CC=C2)C1)C1CCOCC1	REAL300004911466	0	57	0.0	-61.36	424.13	10.10	-51.26
O=C([O-])CC(NC(=O)CC1CC[N@@H+](CC2=CC=CC=C2)C1)C1CCOCC1	REAL300004911466	1	57	0.0	-70.05	426.31	9.87	-60.18
C[NH+](C)CCN1C=CC(C(=O)NC(CC(=O)[O-])C2CCOCC2)=N1	REAL300004911479	0	50	0.0	-77.97	385.98	6.33	-71.64
C[NH+](C)CCN1N=CC=C1C(=O)NC(CC(=O)[O-])C1CCOCC1	REAL300004911480	0	50	0.0	-76.52	374.35	7.22	-69.30
CCC1=[NH+]C=CN1C(C)CC(=O)NC(CC(=O)[O-])C1CCOCC1	REAL300004911481	1	51	0.0	-64.92	384.82	7.66	-57.26
CC[C@@H]1[C@@H](C(=O)NC(CC(=O)[O-])C2CCOCC2)CC[N@@H+]1C	REAL300004911484	0	50	0.0	-72.61	355.96	6.13	-66.48
CC[C@@H]1[C@@H](C(=O)NC(CC(=O)[O-])C2CCOCC2)CC[N@H+]1C	REAL300004911484	1	50	0.0	-64.84	364.14	6.83	-58.01
CC1C[N@H+](C)CC(C(=O)NC(CC(=O)[O-])C2CCOCC2)O1	REAL300004911494	1	48	0.0	-62.34	353.11	5.57	-56.77
CC1C[N@@H+](C)CC(C(=O)NC(CC(=O)[O-])C2CCOCC2)O1	REAL300004911494	1	48	0.0	-68.11	361.49	5.78	-62.33
O=C([O-])CC(NC(=O)C1CCC[N@H+](CC2=CC=CC(F)=C2)C1)C1CCOCC1	REAL300004911498	0	57	0.0	-73.02	426.66	9.70	-63.32
O=C([O-])CC(NC(=O)C1CCC[N@@H+](CC2=CC=CC(F)=C2)C1)C1CCOCC1	REAL300004911498	1	57	0.0	-72.29	426.16	9.69	-62.60
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CC#CCC(NC(=O)C1(C(F)(F)F)CC[N@H+](CC2=CC=CC=C2)C1)C(=O)[O-]	REAL300004920365	0	48	0.0	-63.33	399.59	10.63	-52.70
CC#CCC(NC(=O)C1(C(F)(F)F)CC[N@@H+](CC2=CC=CC=C2)C1)C(=O)[O-]	REAL300004920365	1	48	0.0	-55.86	401.01	10.83	-45.03
CC#CCC(NC(=O)C1CCCC[N@@H+]1CC1=CC=C(F)C=C1)C(=O)[O-]	REAL300004920415	1	48	0.0	-61.73	380.18	10.30	-51.43
CC#CCC(NC(=O)C1CCCC[N@H+]1CC1=CC=C(F)C=C1)C(=O)[O-]	REAL300004920415	1	48	0.0	-60.40	388.72	10.51	-49.89
CC#CCC(NC(=O)C1CCC[N@@H+]1CC1=CC=C(F)C=C1)C(=O)[O-]	REAL300004920416	1	45	0.0	-62.99	375.97	10.09	-52.90
CC#CCC(NC(=O)C1CCC[N@H+]1CC1=CC=C(F)C=C1)C(=O)[O-]	REAL300004920416	1	45	0.0	-59.76	368.83	9.45	-50.31
CC#CCC(NC(=O)C1=CC=C(NC2=CC=[NH+]C=C2)C=C1)C(=O)[O-]	REAL300004920460	0	41	0.0	-78.39	352.84	7.93	-70.46
CC#CCC(NC(=O)C1=C(C2=CC=CC=C2)N(CC[NH+](C)C)N=C1)C(=O)[O-]	REAL300004920465	0	51	0.0	-80.72	417.56	10.06	-70.66
CC#CCC(NC(=O)C1CCCC[N@@H+]1C1CCCC1)C(=O)[O-]	REAL300004920489	0	48	0.0	-55.04	361.38	9.04	-46.00
CC#CCC(NC(=O)C1CCCC[N@H+]1C1CCCC1)C(=O)[O-]	REAL300004920489	1	48	0.0	-56.69	357.19	9.18	-47.51
CC#CCC(NC(=O)C1CCC([NH+]2CCOCC2)CC1)C(=O)[O-]	REAL300004920490	0	49	0.0	-77.07	376.24	7.52	-69.55
CC#CCC(NC(=O)C1=CC=C(C[N@@H+](CC)C(C)C)C=C1)C(=O)[O-]	REAL300004920510	0	50	0.0	-77.35	391.21	10.36	-66.99
CC#CCC(NC(=O)C1=CC=C(C[N@H+](CC)C(C)C)C=C1)C(=O)[O-]	REAL300004920510	1	50	0.0	-77.49	382.02	9.92	-67.57
CC#CCC(NC(=O)C1CC[N@H+](CC2=CC=CC=C2)C1)C(=O)[O-]	REAL300004920531	0	45	0.0	-65.01	367.47	9.69	-55.32
CC#CCC(NC(=O)C1CC[N@@H+](CC2=CC=CC=C2)C1)C(=O)[O-]	REAL300004920531	1	45	0.0	-64.11	367.43	9.70	-54.41
CC#CCC(NC(=O)C1CC[NH+](C2CCSC2)CC1)C(=O)[O-]	REAL300004920532	0	46	0.0	-72.30	364.34	8.89	-63.41
CC#CCC(NC(=O)C(C1=CC=CC=C1)N1CC[NH+](C)CC1)C(=O)[O-]	REAL300004920553	1	50	0.0	-68.38	397.70	8.61	-59.77
CC#CCC(NC(=O)CC1([NH+]2CCOCC2)CCCC1)C(=O)[O-]	REAL300004920554	0	49	0.0	-67.60	361.83	7.15	-60.45
CC#CCC(NC(=O)C(C)[N@H+](C)CC1=CC=CC=C1)C(=O)[O-]	REAL300004920556	0	44	0.0	-55.90	359.27	9.29	-46.61
CC#CCC(NC(=O)C(C)[N@@H+](C)CC1=CC=CC=C1)C(=O)[O-]	REAL300004920556	1	44	0.0	-55.33	358.47	9.28	-46.05
CC#CCC(NC(=O)C1CCC[N@H+](CCC2=CC=CC=C2)C1)C(=O)[O-]	REAL300004920563	0	51	0.0	-59.88	401.08	11.55	-48.33
CC#CCC(NC(=O)C1CCC[N@@H+](CCC2=CC=CC=C2)C1)C(=O)[O-]	REAL300004920563	1	51	0.0	-70.02	408.15	11.30	-58.72
CC#CCC(NC(=O)C(C1=CC=CC=C1)[NH+]1CCC(O)CC1)C(=O)[O-]	REAL300004920600	1	49	0.0	-57.80	392.43	7.20	-50.60
CC#CCC(NC(=O)C(C1=CC=CC=C1)[N@@H+](C)CC)C(=O)[O-]	REAL300004920601	0	44	0.0	-51.05	346.48	9.03	-42.02
CC#CCC(NC(=O)C(C1=CC=CC=C1)[N@H+](C)CC)C(=O)[O-]	REAL300004920601	1	44	0.0	-51.32	357.77	9.35	-41.97
CC#CCC(NC(=O)C(C1=CC=CC=C1)[NH+](CC)CC)C(=O)[O-]	REAL300004920606	0	47	0.0	-59.54	363.23	9.58	-49.96
CC#CCC(NC(=O)C(C1=CC=C(Cl)C=C1)[NH+](C)C)C(=O)[O-]	REAL300004920609	1	41	0.0	-59.94	355.92	9.26	-50.68
CC#CCC(NC(=O)C1=CC=C(C[NH+]2CCCC2)C=C1)C(=O)[O-]	REAL300004920623	0	45	0.0	-80.46	366.60	9.83	-70.63
CC#CCC(NC(=O)C1=CC=CC(C[NH+]2CCCCC2)=C1)C(=O)[O-]	REAL300004920629	0	48	0.0	-72.90	383.99	10.65	-62.25
CC#CCC(NC(=O)C1CC[NH+](C2CCN(CC)CC2)CC1)C(=O)[O-]	REAL300004920635	0	56	0.0	-69.64	419.39	8.19	-61.45
CC#CCC(NC(=O)C1=CC=C(C[NH+]2CC(C)OC(C)C2)C=C1)C(=O)[O-]	REAL300004920641	1	52	0.0	-84.03	416.67	9.67	-74.36
CC#CCC(NC(=O)CC1C[N@H+](CC2=CC=CC=C2)CCO1)C(=O)[O-]	REAL300004920652	1	49	0.0	-77.90	392.07	9.73	-68.17
CC#CCC(NC(=O)CC1C[N@@H+](CC2=CC=CC=C2)CCO1)C(=O)[O-]	REAL300004920652	1	49	0.0	-77.15	398.61	9.84	-67.31
CC#CCC(NC(=O)C1CCCC[N@@H+]1CC1=CC=CC=C1)C(=O)[O-]	REAL300004920667	0	48	0.0	-52.98	373.47	10.30	-42.68
CC#CCC(NC(=O)C1CCCC[N@H+]1CC1=CC=CC=C1)C(=O)[O-]	REAL300004920667	1	48	0.0	-53.82	373.69	10.22	-43.60
CC#CCC(NC(=O)C1=C(C)N(C2=CC=[NH+]C=C2)N=C1)C(=O)[O-]	REAL300004920669	1	39	0.0	-79.16	340.27	7.12	-72.04
CC#CCC(NC(=O)C1=CC=C(C[NH+]2CCCCC2)C=C1)C(=O)[O-]	REAL300004920677	0	48	0.0	-80.61	383.09	10.59	-70.02
CC#CCC(NC(=O)C1=NOC(C[NH+]2CCCC2)=C1)C(=O)[O-]	REAL300004920687	1	41	0.0	-77.52	347.69	7.40	-70.12
CC#CCC(NC(=O)C1=CC=C(CC[NH+](C)C)C=C1)C(=O)[O-]	REAL300004920688	0	44	0.0	-85.38	364.33	9.63	-75.75
CC#CCC(NC(=O)C1C[N@H+](CC2=CC=CC=C2)CCO1)C(=O)[O-]	REAL300004920695	1	46	0.0	-69.46	363.95	8.95	-60.51
CC#CCC(NC(=O)C1C[N@@H+](CC2=CC=CC=C2)CCO1)C(=O)[O-]	REAL300004920695	1	46	0.0	-56.91	371.59	9.11	-47.80
CC#CCC(NC(=O)C1=CC=CC=C1OCC[N@@H+]1CCCCC1C)C(=O)[O-]	REAL300004920699	0	55	0.0	-62.54	421.28	11.86	-50.68
CC#CCC(NC(=O)C1=CC=CC=C1OCC[N@H+]1CCCCC1C)C(=O)[O-]	REAL300004920699	1	55	0.0	-65.15	428.47	12.14	-53.01
CC#CCC(NC(=O)C(C)[NH+]1CCC(CC2=CC=CC=C2)CC1)C(=O)[O-]	REAL300004920707	0	54	0.0	-54.65	417.13	11.66	-42.99
CC#CCC(NC(=O)C[N@H+](C)CCC1=CC=CC=C1)C(=O)[O-]	REAL300004920737	0	44	0.0	-60.45	363.66	9.70	-50.75
CC#CCC(NC(=O)C[N@@H+](C)CCC1=CC=CC=C1)C(=O)[O-]	REAL300004920737	1	44	0.0	-60.44	363.65	9.69	-50.75
CC#CCC(NC(=O)CC[N@@H+](C)CCOCCOC)C(=O)[O-]	REAL300004920738	0	48	0.0	-64.47	392.65	5.87	-58.60
CC#CCC(NC(=O)CC[N@H+](C)CCOCCOC)C(=O)[O-]	REAL300004920738	1	48	0.0	-66.64	392.46	5.94	-60.70
CC#CCC(NC(=O)CCC[NH+]1CCN(C2=CC=CC=C2)CC1)C(=O)[O-]	REAL300004920747	0	53	0.0	-71.34	417.99	9.43	-61.91
CC#CCC(NC(=O)CCN1CC[NH+](C(C)C)CC1)C(=O)[O-]	REAL300004920774	0	49	0.0	-70.69	379.87	6.42	-64.27
CC#CCC(NC(=O)CC[NH+]1CCN(C(C)C)CC1)C(=O)[O-]	REAL300004920774	1	49	0.0	-63.29	375.35	6.26	-57.03
CC#CCC(NC(=O)CCCN1CC[NH+](C(C)C)CC1)C(=O)[O-]	REAL300004920775	0	52	0.0	-69.80	400.54	7.27	-62.53
CC#CCC(NC(=O)CCC[NH+]1CCN(C(C)C)CC1)C(=O)[O-]	REAL300004920775	1	52	0.0	-67.30	396.85	7.05	-60.25
CC#CCC(NC(=O)CC[NH+]1CCN(C2=CC=CC(C)=C2)CC1)C(=O)[O-]	REAL300004920780	0	53	0.0	-66.86	417.89	9.29	-57.57
CC#CCC(NC(=O)CC[NH+]1CCN(C2=CC=CC=C2)CC1)C(=O)[O-]	REAL300004920781	0	50	0.0	-66.62	396.49	8.62	-58.00
CC#CCC(NC(=O)C1CCC[N@H+](CC2=CC=CN=C2)C1)C(=O)[O-]	REAL300004920784	0	47	0.0	-66.14	374.09	8.94	-57.20
CC#CCC(NC(=O)C1CCC[N@@H+](CC2=CC=CN=C2)C1)C(=O)[O-]	REAL300004920784	1	47	0.0	-67.44	380.26	8.64	-58.80
CC#CCC(NC(=O)C(C)[N@@H+]1CCC2=CC=CC=C2C1)C(=O)[O-]	REAL300004920788	1	45	0.0	-58.29	359.56	9.81	-48.48
CC#CCC(NC(=O)C(C)[N@H+]1CCC2=CC=CC=C2C1)C(=O)[O-]	REAL300004920788	1	45	0.0	-56.54	359.98	9.75	-46.79
CC#CCC(NC(=O)CC1CC[N@H+](CC2=CC=CC=C2)C1)C(=O)[O-]	REAL300004920813	0	48	0.0	-72.14	389.32	10.55	-61.59
CC#CCC(NC(=O)CC1CC[N@@H+](CC2=CC=CC=C2)C1)C(=O)[O-]	REAL300004920813	1	48	0.0	-72.10	387.47	10.43	-61.67
CC#CCC(NC(=O)C1CCC[N@H+](CC2=CC=CC(F)=C2)C1)C(=O)[O-]	REAL300004920838	0	48	0.0	-66.11	384.97	10.75	-55.36
CC#CCC(NC(=O)C1CCC[N@@H+](CC2=CC=CC(F)=C2)C1)C(=O)[O-]	REAL300004920838	1	48	0.0	-67.59	391.80	10.57	-57.02
CC#CCC(NC(=O)C1CCC[N@@H+]1CC1=CC=CC=N1)C(=O)[O-]	REAL300004920839	1	44	0.0	-54.15	365.42	8.31	-45.84
CC#CCC(NC(=O)C1CCC[N@H+]1CC1=CC=CC=N1)C(=O)[O-]	REAL300004920839	1	44	0.0	-53.81	358.00	7.55	-46.26
CC#CCC(NC(=O)CC[NH+]1CCN(C2=CC=CC=N2)CC1)C(=O)[O-]	REAL300004920841	0	49	0.0	-67.30	395.05	8.00	-59.30
CC#CCC(NC(=O)C1CC[NH+](CC2=NC=CN2C)CC1)C(=O)[O-]	REAL300004920870	1	48	0.0	-78.09	381.82	8.75	-69.34
CC#CCC(NC(=O)C1CC[N@@H+](C2CCCCC2)C1)C(=O)[O-]	REAL300004920871	0	48	0.0	-60.22	369.76	9.23	-50.99
CC#CCC(NC(=O)C1CC[N@H+](C2CCCCC2)C1)C(=O)[O-]	REAL300004920871	1	48	0.0	-65.83	369.85	9.13	-56.70
CC#CCC(NC(=O)C1C[N@H+](CC2=CC=CC=C2)CC12CCOC2)C(=O)[O-]	REAL300004920886	0	53	0.0	-70.02	417.18	9.30	-60.72
CC#CCC(NC(=O)C1C[N@@H+](CC2=CC=CC=C2)CC12CCOC2)C(=O)[O-]	REAL300004920886	1	53	0.0	-70.13	413.38	9.10	-61.03
CC#CCC(NC(=O)C1CC[N@@H+](C(C)C)CC1C1=CN(C)N=C1)C(=O)[O-]	REAL300004920892	0	54	0.0	-60.81	407.23	8.50	-52.31
CC#CCC(NC(=O)C1CC[N@H+](C(C)C)CC1C1=CN(C)N=C1)C(=O)[O-]	REAL300004920892	1	54	0.0	-59.50	406.66	8.55	-50.95
CC#CCC(NC(=O)C1CC[N@H+](C)CC1C1=CN(C)N=C1)C(=O)[O-]	REAL300004920893	0	48	0.0	-73.40	388.29	8.14	-65.26
CC#CCC(NC(=O)C1CC[N@@H+](C)CC1C1=CN(C)N=C1)C(=O)[O-]	REAL300004920893	1	48	0.0	-64.88	366.83	7.35	-57.53
CC#CCC(NC(=O)C1=CC=CC(CN2CC[NH+](C)CC2)=C1)C(=O)[O-]	REAL300004920897	0	50	0.0	-75.69	401.35	8.17	-67.52
CC#CCC(NC(=O)C1=CC=C(CN2CC[NH+](C)CC2)C=C1)C(=O)[O-]	REAL300004920898	0	50	0.0	-78.52	400.41	7.98	-70.54
CC#CCC(NC(=O)C1=CC=C(C[NH+]2CCN(C)CC2)C=C1)C(=O)[O-]	REAL300004920898	1	50	0.0	-81.89	400.75	8.05	-73.84
CC#CCC(NC(=O)C1=CC=C(OCC[NH+](CC)CC)C=C1)C(=O)[O-]	REAL300004920899	0	51	0.0	-79.50	406.83	9.93	-69.57
CC#CCC(NC(=O)C1=CC=C(C[NH+]2CCC(CO)CC2)C=C1)C(=O)[O-]	REAL300004920960	0	52	0.0	-84.76	415.91	7.90	-76.86
CC#CCC(NC(=O)C1CCC[N@H+](CC2=CC=CC=C2)C1)C(=O)[O-]	REAL300004920962	0	48	0.0	-63.46	384.85	10.47	-52.99
CC#CCC(NC(=O)C1CCC[N@@H+](CC2=CC=CC=C2)C1)C(=O)[O-]	REAL300004920962	1	48	0.0	-62.83	385.36	10.50	-52.33
CC#CCC(NC(=O)C1(O)CC[N@H+](CC2=CC=CC=C2)C1)C(=O)[O-]	REAL300004921014	0	46	0.0	-60.55	378.39	6.70	-53.85
CC#CCC(NC(=O)C1(O)CC[N@@H+](CC2=CC=CC=C2)C1)C(=O)[O-]	REAL300004921014	1	46	0.0	-61.54	377.85	6.71	-54.83
CC#CCC(NC(=O)C1=C(C[NH+](C)C)C2=CC=CC=C2O1)C(=O)[O-]	REAL300004921018	0	44	0.0	-53.85	362.94	9.11	-44.74
CC#CCC(NC(=O)C(C1=CC=CC(C(F)(F)F)=C1)[NH+](CC)CC)C(=O)[O-]	REAL300004921020	0	50	0.0	-60.33	404.92	10.51	-49.82
CC#CCC(NC(=O)C(C(C)C)[NH+]1CC(C)OC(C)C1)C(=O)[O-]	REAL300004921045	1	51	0.0	-52.03	387.30	8.38	-43.65
CC#CCC(NC(=O)C1=CC=C2NC3=C(C[N@H+](C)CC3)C2=C1)C(=O)[O-]	REAL300004921066	1	46	0.0	-81.22	376.64	9.22	-72.00
CC#CCC(NC(=O)C1=CC=C2NC3=C(C[N@@H+](C)CC3)C2=C1)C(=O)[O-]	REAL300004921066	1	46	0.0	-81.56	377.67	9.16	-72.40
CC#CCC(NC(=O)C1=CC=C(C[NH+](CC)CC)O1)C(=O)[O-]	REAL300004921115	0	44	0.0	-73.68	359.50	8.20	-65.48
CC#CCC(NC(=O)C1CCN(C2=CC=C(C)C=[NH+]2)CC1)C(=O)[O-]	REAL300004921117	1	47	0.0	-70.31	378.55	8.34	-61.97
CC#CCC(NC(=O)C1=CC=C(N2CC[NH+](C(C)C)CC2)C=C1)C(=O)[O-]	REAL300004921120	0	53	0.0	-81.01	410.44	9.18	-71.83
CC#CCC(NC(=O)C1C[N@H+](CC2=CC=CC=C2)CC1C)C(=O)[O-]	REAL300004921159	0	48	0.0	-68.47	386.13	10.26	-58.21
CC#CCC(NC(=O)C1C[N@@H+](CC2=CC=CC=C2)CC1C)C(=O)[O-]	REAL300004921159	1	48	0.0	-73.36	389.00	10.30	-63.06
CC#CCC(NC(=O)C=CC1=CC=C(OCC[NH+](C)C)C=C1)C(=O)[O-]	REAL300004921175	0	49	0.0	-82.40	407.01	9.70	-72.70
CC#CCC(NC(=O)C1=CC=C(C[NH+]2CCCCC2)O1)C(=O)[O-]	REAL300004921190	0	45	0.0	-74.35	368.76	8.88	-65.47
CC#CCC(NC(=O)[C@H]1C[N@@H+](C(C)(C)C)C[C@@H]1C(F)(F)F)C(=O)[O-]	REAL300004921215	0	47	0.0	-61.19	378.52	8.43	-52.76
CC#CCC(NC(=O)[C@H]1C[N@H+](C(C)(C)C)C[C@@H]1C(F)(F)F)C(=O)[O-]	REAL300004921215	1	47	0.0	-52.82	377.64	8.52	-44.30
CC#CCC(NC(=O)[C@]12CC[C@H]1C[N@H+](CC1=CC=CC=C1)C2)C(=O)[O-]	REAL300004921399	0	49	0.0	-63.17	393.43	10.73	-52.44
CC#CCC(NC(=O)[C@]12CC[C@H]1C[N@@H+](CC1=CC=CC=C1)C2)C(=O)[O-]	REAL300004921399	1	49	0.0	-63.42	394.28	10.77	-52.65
CC#CCC(NC(=O)C1CCCC[N@@H+]1CC1=CC=CC(F)=C1)C(=O)[O-]	REAL300004921425	1	48	0.0	-53.17	379.87	10.36	-42.81
CC#CCC(NC(=O)C1CCCC[N@H+]1CC1=CC=CC(F)=C1)C(=O)[O-]	REAL300004921425	1	48	0.0	-54.12	380.12	10.30	-43.82
CC#CCC(NC(=O)C1C[N@H+](C)CC1C(F)(F)F)C(=O)[O-]	REAL300004921487	0	38	0.0	-70.00	311.29	7.43	-62.57
CC#CCC(NC(=O)C1C[N@@H+](C)CC1C(F)(F)F)C(=O)[O-]	REAL300004921487	1	38	0.0	-76.66	328.04	7.02	-69.64
CC#CCC(NC(=O)C1=CC=CC(CC[NH+](C)C)=C1)C(=O)[O-]	REAL300004921829	0	44	0.0	-76.75	364.34	9.61	-67.14
CC#CCC(NC(=O)C1=CC=C(OCC[NH+](C)C)C=C1)C(=O)[O-]	REAL300004921833	0	45	0.0	-80.92	371.63	8.59	-72.33
CC#CCC(NC(=O)CC1CC[NH+](CC2=CC=CC=C2)CC1)C(=O)[O-]	REAL300004921897	0	51	0.0	-65.40	403.39	11.23	-54.17
CC#CCC(NC(=O)C1=CC=C(C[N@@H+]2CCOC(C)C2)C=C1)C(=O)[O-]	REAL300004921899	1	49	0.0	-84.19	390.04	8.92	-75.27
CC#CCC(NC(=O)C1=CC=C(C[N@H+]2CCOC(C)C2)C=C1)C(=O)[O-]	REAL300004921899	1	49	0.0	-83.18	390.08	8.92	-74.26
O=C([O-])C1CCC[N@@H+](CC(=O)NCC2(OCCO)CCSCC2)C1	REAL300004922084	0	52	0.0	-48.14	386.76	4.46	-43.68
O=C([O-])C1CCC[N@H+](CC(=O)NCC2(OCCO)CCSCC2)C1	REAL300004922084	1	52	0.0	-49.16	385.59	4.00	-45.16
CCOC1=CC=C(CCNC(=O)C[N@@H+]2CCCC(C(=O)[O-])C2)C=C1	REAL300004922242	0	50	0.0	-51.50	383.36	8.40	-43.10
CCOC1=CC=C(CCNC(=O)C[N@H+]2CCCC(C(=O)[O-])C2)C=C1	REAL300004922242	1	50	0.0	-48.31	381.45	7.95	-40.36
CC1=CC=C(C2=CCN(C(=O)C[N@@H+]3CCCC(C(=O)[O-])C3)CC2)C=C1	REAL300004922366	0	51	0.0	-48.09	389.61	11.75	-36.34
CC1=CC=C(C2=CCN(C(=O)C[N@H+]3CCCC(C(=O)[O-])C3)CC2)C=C1	REAL300004922366	1	51	0.0	-49.15	389.49	11.76	-37.39
COCC1=NC(CNC(=O)C[N@@H+]2CCCC(C(=O)[O-])C2)=NO1	REAL300004922479	0	42	0.0	-50.17	335.74	1.93	-48.24
COCC1=NC(CNC(=O)C[N@H+]2CCCC(C(=O)[O-])C2)=NO1	REAL300004922479	1	42	0.0	-50.86	342.48	1.97	-48.89
O=C([O-])C1CCC[N@H+](CC(=O)NC2(C3=CC=CC=C3)CCCC2)C1	REAL300004922575	0	50	0.0	-48.93	368.11	9.89	-39.04
O=C([O-])C1CCC[N@@H+](CC(=O)NC2(C3=CC=CC=C3)CCCC2)C1	REAL300004922575	1	50	0.0	-48.28	367.52	9.88	-38.40
O=C([O-])C1CCC[N@H+](CC(=O)NC2=CC=CC(Cl)=C2OC(F)F)C1	REAL300004922681	1	41	0.0	-49.08	340.39	7.87	-41.21
O=C([O-])C1CCC[N@@H+](CC(=O)NC2=CC=CC(Cl)=C2OC(F)F)C1	REAL300004922681	1	41	0.0	-50.89	346.61	7.83	-43.06
O=C([O-])C1CCC[N@H+](CC(=O)NCC2=CC3=NNC=C3C=C2)C1	REAL300004922770	0	43	0.0	-53.57	342.95	6.13	-47.44
O=C([O-])C1CCC[N@@H+](CC(=O)NCC2=CC3=NNC=C3C=C2)C1	REAL300004922770	1	43	0.0	-51.60	336.74	6.11	-45.49
CC(C)(C)C(CO)CNC(=O)C[N@@H+]1CCCC(C(=O)[O-])C1	REAL300004922865	0	49	0.0	-47.72	347.43	4.43	-43.29
CC(C)(C)C(CO)CNC(=O)C[N@H+]1CCCC(C(=O)[O-])C1	REAL300004922865	1	49	0.0	-45.84	342.68	4.90	-40.94
O=C([O-])CC(NC(=O)C1CC[NH+](CC2=CC=CC=C2)CC1)C1CCCCCC1	REAL300004923821	0	62	0.0	-81.79	441.44	12.43	-69.36
O=C([O-])CC(NC(=O)C1CC[NH+](C2CC2)CC1)C1CCCCCC1	REAL300004925043	0	56	0.0	-76.36	390.90	10.09	-66.27
CC1=[NH+]C=C2CCC(C(=O)NC(CC(=O)[O-])C3CCCCCC3)CN21	REAL300004925068	1	54	0.0	-55.84	390.08	10.32	-45.52
CC(C(=O)NC(CC(=O)[O-])C1CCCCCC1)N1CC[NH+](C)CC1	REAL300004925134	1	57	0.0	-74.49	394.68	7.06	-67.43
C[N@@H+]1CCCC[C@H]1C(=O)NC(CC(=O)[O-])C1CCCCCC1	REAL300004925167	0	52	0.0	-66.85	362.05	8.90	-57.95
C[N@H+]1CCCC[C@H]1C(=O)NC(CC(=O)[O-])C1CCCCCC1	REAL300004925167	1	52	0.0	-48.07	351.33	9.11	-38.96
C[NH+]1CCC(C(=O)NC(CC(=O)[O-])C2CCCCCC2)CC1	REAL300004925238	0	52	0.0	-70.21	366.27	9.42	-60.79
O=C([O-])CC(NC(=O)C1=CN2C=[NH+]C=C2C=C1)C1CCCCCC1	REAL300004925262	0	47	0.0	-61.52	348.41	11.23	-50.29
C[NH+](C)CC1(C(=O)NC(CC(=O)[O-])C2CCCCCC2)CCCCC1	REAL300004925290	0	61	0.0	-75.79	394.25	12.34	-63.45
C[N@H+](CCC(=O)NC(CC(=O)[O-])C1CCCCCC1)C1CCCCC1	REAL300004925294	0	61	0.0	-75.84	420.63	10.72	-65.12
C[N@@H+](CCC(=O)NC(CC(=O)[O-])C1CCCCCC1)C1CCCCC1	REAL300004925294	1	61	0.0	-56.98	416.71	11.32	-45.66
C[NH+]1CCC(C(=O)NC(CC(=O)[O-])C2CCCCCC2)CC1	REAL300004925351	0	52	0.0	-70.21	366.27	9.42	-60.79
O=C([O-])CC(NC(=O)C1=CC=C(NC2=CC=[NH+]C=C2)C=C1)C1CCCCCC1	REAL300004925354	0	55	0.0	-73.53	411.90	10.22	-63.31
O=C([O-])CC(NC(=O)C1CCC([NH+]2CCOCC2)CC1)C1CCCCCC1	REAL300004925369	0	63	0.0	-68.98	434.97	9.88	-59.10
CC1=[NH+]C=CN1CCCC(=O)NC(CC(=O)[O-])C1CCCCCC1	REAL300004925398	1	53	0.0	-56.93	390.34	10.70	-46.23
O=C([O-])CC(NC(=O)CCCC[NH+]1CCOCC1)C1CCCCCC1	REAL300004925399	1	59	0.0	-80.29	420.48	8.72	-71.57
CC[N@H+](CC1=CC=C(C(=O)NC(CC(=O)[O-])C2CCCCCC2)C=C1)C(C)C	REAL300004925401	0	64	0.0	-69.86	437.23	12.63	-57.23
CC[N@@H+](CC1=CC=C(C(=O)NC(CC(=O)[O-])C2CCCCCC2)C=C1)C(C)C	REAL300004925401	1	64	0.0	-75.30	438.84	12.75	-62.55
O=C([O-])CC(NC(=O)C1CC[N@H+](CC2=CC=CC=C2)C1)C1CCCCCC1	REAL300004925439	0	59	0.0	-73.44	423.23	11.59	-61.85
O=C([O-])CC(NC(=O)C1CC[N@@H+](CC2=CC=CC=C2)C1)C1CCCCCC1	REAL300004925439	1	59	0.0	-59.99	426.61	11.99	-48.00
O=C([O-])CC(NC(=O)C1CC[NH+](C2CCSC2)CC1)C1CCCCCC1	REAL300004925440	0	60	0.0	-72.53	425.47	11.65	-60.88
O=C([O-])CC(NC(=O)CC1([NH+]2CCOCC2)CCCC1)C1CCCCCC1	REAL300004925465	0	63	0.0	-75.42	417.95	9.07	-66.35
CCC(C(=O)NC(CC(=O)[O-])C1CCCCCC1)[NH+](CC)CC	REAL300004925469	0	57	0.0	-50.27	381.31	10.23	-40.04
CC(C(=O)NC(CC(=O)[O-])C1CCCCCC1)[N@H+](C)CC1=CC=CC=C1	REAL300004925471	0	58	0.0	-69.48	414.43	11.28	-58.20
CC(C(=O)NC(CC(=O)[O-])C1CCCCCC1)[N@@H+](C)CC1=CC=CC=C1	REAL300004925471	1	58	0.0	-55.01	418.25	11.56	-43.45
C[NH+](C)CC1=CC=C(C(=O)NC(CC(=O)[O-])C2CCCCCC2)C=N1	REAL300004925491	0	54	0.0	-67.08	393.89	9.50	-57.58
CCC[NH+](CCC)CCCC(=O)NC(CC(=O)[O-])C1CCCCCC1	REAL300004925497	0	63	0.0	-75.98	440.41	11.07	-64.91
C[N@@H+]1CCOC(C(=O)NC(CC(=O)[O-])C2CCCCCC2)C1	REAL300004925499	1	50	0.0	-66.01	355.97	8.15	-57.86
C[N@H+]1CCOC(C(=O)NC(CC(=O)[O-])C2CCCCCC2)C1	REAL300004925499	1	50	0.0	-62.08	348.87	7.98	-54.10
CC(C)C1=[NH+]C=CN1CC(=O)NC(CC(=O)[O-])C1CCCCCC1	REAL300004925507	1	53	0.0	-49.36	385.23	10.51	-38.85
O=C([O-])CC(NC(=O)C1=CC=C(C[NH+]2CCCC2)C=C1)C1CCCCCC1	REAL300004925522	0	59	0.0	-74.74	425.99	12.20	-62.54
O=C([O-])CC(NC(=O)C1=CC=CC(C[NH+]2CCCCC2)=C1)C1CCCCCC1	REAL300004925528	0	62	0.0	-66.17	439.66	13.21	-52.96
C[NH+](C)CC1(C(=O)NC(CC(=O)[O-])C2CCCCCC2)CC1	REAL300004925533	0	52	0.0	-68.99	370.68	10.21	-58.78
C[NH+](C)CCCCC(=O)NC(CC(=O)[O-])C1CCCCCC1	REAL300004925541	0	54	0.0	-78.86	387.58	9.27	-69.59
CC1=C(C(=O)NC(CC(=O)[O-])C2CCCCCC2)C=NN1C1=CC=[NH+]C=C1	REAL300004925562	1	53	0.0	-72.05	395.40	9.73	-62.32
O=C([O-])CC(NC(=O)C1=CC=C(C[NH+]2CCCCC2)C=C1)C1CCCCCC1	REAL300004925565	0	62	0.0	-74.38	442.27	12.88	-61.50
O=C([O-])CC(NC(=O)C1=NOC(C[NH+]2CCCC2)=C1)C1CCCCCC1	REAL300004925577	1	55	0.0	-74.09	406.40	9.94	-64.15
C[NH+](C)CCC1=CC=C(C(=O)NC(CC(=O)[O-])C2CCCCCC2)C=C1	REAL300004925578	0	58	0.0	-79.30	423.68	11.89	-67.41
CNC1=[NH+]C(C)=CC=C1C(=O)NC(CC(=O)[O-])C1CCCCCC1	REAL300004925584	1	51	0.0	-54.52	371.45	8.76	-45.76
O=C([O-])CC(NC(=O)C1C[N@H+](CC2=CC=CC=C2)CCO1)C1CCCCCC1	REAL300004925585	1	60	0.0	-62.13	436.60	11.61	-50.52
O=C([O-])CC(NC(=O)C1C[N@@H+](CC2=CC=CC=C2)CCO1)C1CCCCCC1	REAL300004925585	1	60	0.0	-53.51	432.41	11.76	-41.75
C[N@H+](CC(=O)NC(CC(=O)[O-])C1CCCCCC1)C1CCC1	REAL300004925605	0	52	0.0	-49.46	369.30	9.58	-39.88
C[N@@H+](CC(=O)NC(CC(=O)[O-])C1CCCCCC1)C1CCC1	REAL300004925605	1	52	0.0	-67.37	366.16	9.19	-58.18
CC(C(=O)NC(CC(=O)[O-])C1CCCCCC1)[NH+]1CCSCC1	REAL300004925625	1	53	0.0	-70.66	377.58	8.97	-61.69
C[N@H+](CC(=O)NC(CC(=O)[O-])C1CCCCCC1)CC(C)(C)C	REAL300004925631	0	57	0.0	-70.07	388.14	9.66	-60.41
C[N@@H+](CC(=O)NC(CC(=O)[O-])C1CCCCCC1)CC(C)(C)C	REAL300004925631	1	57	0.0	-54.69	391.16	10.50	-44.19
C[N@H+](CCC1=CC=CC=C1)CC(=O)NC(CC(=O)[O-])C1CCCCCC1	REAL300004925633	0	58	0.0	-55.15	422.32	12.03	-43.12
C[N@@H+](CCC1=CC=CC=C1)CC(=O)NC(CC(=O)[O-])C1CCCCCC1	REAL300004925633	1	58	0.0	-72.55	419.18	11.65	-60.90
COCCOCC[N@H+](C)CCC(=O)NC(CC(=O)[O-])C1CCCCCC1	REAL300004925634	0	62	0.0	-75.07	450.32	7.76	-67.31
COCCOCC[N@@H+](C)CCC(=O)NC(CC(=O)[O-])C1CCCCCC1	REAL300004925634	1	62	0.0	-77.04	450.40	7.76	-69.28
C[N@@H+]1CCCC(O)(CC(=O)NC(CC(=O)[O-])C2CCCCCC2)C1	REAL300004925638	0	56	0.0	-58.86	385.74	8.17	-50.69
C[N@H+]1CCCC(O)(CC(=O)NC(CC(=O)[O-])C2CCCCCC2)C1	REAL300004925638	1	56	0.0	-59.03	376.33	8.01	-51.02
CCCCCC[N@H+](C)CC(=O)NC(CC(=O)[O-])C1CCCCCC1	REAL300004925650	0	60	0.0	-53.07	425.64	11.47	-41.60
CCCCCC[N@@H+](C)CC(=O)NC(CC(=O)[O-])C1CCCCCC1	REAL300004925650	1	60	0.0	-53.25	426.82	11.34	-41.91
O=C([O-])CC(NC(=O)C1=CC2=C[NH+]=CN2C=C1)C1CCCCCC1	REAL300004925664	1	47	0.0	-63.80	350.38	11.39	-52.41
C[N@H+](CC(=O)NC(CC(=O)[O-])C1CCCCCC1)C1CCSC1	REAL300004925675	0	53	0.0	-58.90	381.49	9.94	-48.96
C[N@@H+](CC(=O)NC(CC(=O)[O-])C1CCCCCC1)C1CCSC1	REAL300004925675	1	53	0.0	-73.50	380.79	9.43	-64.07
CC(C)[NH+]1CCN(CCC(=O)NC(CC(=O)[O-])C2CCCCCC2)CC1	REAL300004925689	0	63	0.0	-68.00	437.27	8.94	-59.06
CC(C)N1CC[NH+](CCC(=O)NC(CC(=O)[O-])C2CCCCCC2)CC1	REAL300004925689	1	63	0.0	-55.87	429.98	8.70	-47.17
CC(C)[NH+]1CCN(CCCC(=O)NC(CC(=O)[O-])C2CCCCCC2)CC1	REAL300004925690	0	66	0.0	-74.32	459.07	9.12	-65.20
CC(C)N1CC[NH+](CCCC(=O)NC(CC(=O)[O-])C2CCCCCC2)CC1	REAL300004925690	1	66	0.0	-60.27	451.47	9.49	-50.78
O=C([O-])CC(NC(=O)C1CCCC2CCC[N@@H+]21)C1CCCCCC1	REAL300004925691	0	56	0.0	-46.09	384.21	10.65	-35.44
O=C([O-])CC(NC(=O)C1CCCC2CCC[N@H+]21)C1CCCCCC1	REAL300004925691	1	56	0.0	-62.48	385.07	10.04	-52.44
C[NH+](C)CCN1C=C(C(=O)NC(CC(=O)[O-])C2CCCCCC2)C=N1	REAL300004925693	0	55	0.0	-71.53	404.26	9.38	-62.15
O=C([O-])CC(NC(=O)C1CCC[N@H+](CC2=CC=CN=C2)C1)C1CCCCCC1	REAL300004925698	0	61	0.0	-57.45	428.63	11.43	-46.02
O=C([O-])CC(NC(=O)C1CCC[N@@H+](CC2=CC=CN=C2)C1)C1CCCCCC1	REAL300004925698	1	61	0.0	-75.90	436.41	10.66	-65.24
CC(C(=O)NC(CC(=O)[O-])C1CCCCCC1)[N@@H+]1CCC2=CC=CC=C2C1	REAL300004925703	1	59	0.0	-55.26	417.32	12.21	-43.05
CC(C(=O)NC(CC(=O)[O-])C1CCCCCC1)[N@H+]1CCC2=CC=CC=C2C1	REAL300004925703	1	59	0.0	-50.22	413.55	12.23	-37.99
O=C([O-])CC(NC(=O)CC1CC[N@H+](CC2=CC=CC=C2)C1)C1CCCCCC1	REAL300004925722	0	62	0.0	-62.50	443.26	12.98	-49.52
O=C([O-])CC(NC(=O)CC1CC[N@@H+](CC2=CC=CC=C2)C1)C1CCCCCC1	REAL300004925722	1	62	0.0	-80.30	446.19	12.49	-67.81
C[NH+](C)CCN1C=CC(C(=O)NC(CC(=O)[O-])C2CCCCCC2)=N1	REAL300004925735	0	55	0.0	-89.55	405.91	8.73	-80.82
C[NH+](C)CCN1N=CC=C1C(=O)NC(CC(=O)[O-])C1CCCCCC1	REAL300004925736	0	55	0.0	-82.99	383.44	8.83	-74.16
C[C@@H]1[C@H](C(=O)NC(CC(=O)[O-])C2CCCCCC2)CC[N@@H+]1C	REAL300004925738	0	52	0.0	-52.71	353.50	8.84	-43.87
C[C@@H]1[C@H](C(=O)NC(CC(=O)[O-])C2CCCCCC2)CC[N@H+]1C	REAL300004925738	1	52	0.0	-52.73	358.99	9.13	-43.60
CCC1=[NH+]C=CN1C(C)CC(=O)NC(CC(=O)[O-])C1CCCCCC1	REAL300004925739	1	56	0.0	-52.67	404.26	10.94	-41.73
CC[C@@H]1[C@@H](C(=O)NC(CC(=O)[O-])C2CCCCCC2)CC[N@@H+]1C	REAL300004925742	0	55	0.0	-76.61	376.54	8.90	-67.71
CC[C@@H]1[C@@H](C(=O)NC(CC(=O)[O-])C2CCCCCC2)CC[N@H+]1C	REAL300004925742	1	55	0.0	-73.13	380.63	9.45	-63.68
CC1C[N@H+](C)CC(C(=O)NC(CC(=O)[O-])C2CCCCCC2)O1	REAL300004925750	1	53	0.0	-59.98	375.19	8.67	-51.31
CC1C[N@@H+](C)CC(C(=O)NC(CC(=O)[O-])C2CCCCCC2)O1	REAL300004925750	1	53	0.0	-58.08	369.69	8.55	-49.53
CC1=[NH+]C=CN1CC(=O)NC(CC(=O)[O-])C1CCCCCC1	REAL300004925757	1	47	0.0	-54.11	351.46	9.36	-44.75
CC(C[NH+]1CCOCC1)C(=O)NC(CC(=O)[O-])C1CCCCCC1	REAL300004925759	0	56	0.0	-57.63	390.96	8.53	-49.10
CC1CC[NH+](CC(=O)NC(CC(=O)[O-])C2CCCCCC2)CC1	REAL300004925774	0	55	0.0	-48.09	381.53	10.19	-37.90
CC[N@@H+]1CCOC(C(=O)NC(CC(=O)[O-])C2CCCCCC2)C1	REAL300004925785	1	53	0.0	-75.84	367.98	8.13	-67.71
CC[N@H+]1CCOC(C(=O)NC(CC(=O)[O-])C2CCCCCC2)C1	REAL300004925785	1	53	0.0	-55.66	373.13	8.80	-46.86
CN1C=CN=C1C[NH+]1CCC(C(=O)NC(CC(=O)[O-])C2CCCCCC2)CC1	REAL300004925815	1	62	0.0	-67.64	445.11	11.14	-56.50
O=C([O-])CC(NC(=O)C1CC[N@@H+](C2CCCCC2)C1)C1CCCCCC1	REAL300004925816	0	62	0.0	-72.09	425.37	11.17	-60.92
O=C([O-])CC(NC(=O)C1CC[N@H+](C2CCCCC2)C1)C1CCCCCC1	REAL300004925816	1	62	0.0	-59.38	428.34	11.45	-47.93
C[N@@H+]1CCCC1CCC(=O)NC(CC(=O)[O-])C1CCCCCC1	REAL300004925823	0	55	0.0	-56.41	385.69	10.22	-46.19
C[N@H+]1CCCC1CCC(=O)NC(CC(=O)[O-])C1CCCCCC1	REAL300004925823	1	55	0.0	-73.81	381.33	9.24	-64.57
O=C([O-])CC(NC(=O)C1CCC2CCCC[N@@H+]21)C1CCCCCC1	REAL300004925834	0	56	0.0	-64.49	387.77	10.15	-54.34
O=C([O-])CC(NC(=O)C1CCC2CCCC[N@H+]21)C1CCCCCC1	REAL300004925834	1	56	0.0	-46.49	386.00	10.65	-35.84
CC(C)[NH+]1CCC(C(=O)NC(CC(=O)[O-])C2CCCCCC2)CC1	REAL300004925854	0	58	0.0	-66.49	396.93	10.38	-56.11
O=C([O-])CC(NC(=O)C12CC[NH+](CC1)C2)C1CCCCCC1	REAL300004925920	0	50	0.0	-63.51	353.84	7.95	-55.56
O=C([O-])CC(NC(=O)C12CC[N@H+](C1)CCC2)C1CCCCCC1	REAL300004925929	0	53	0.0	-75.82	356.17	8.11	-67.71
O=C([O-])CC(NC(=O)C12CC[N@@H+](C1)CCC2)C1CCCCCC1	REAL300004925929	1	53	0.0	-84.57	356.70	8.24	-76.33
CC1CCC(C)[NH+]1CC(=O)NC(CC(=O)[O-])C1CCCCCC1	REAL300004925967	0	55	0.0	-51.00	378.58	9.58	-41.42
C[NH+](C)CC1=CC=CC(C(=O)NC(CC(=O)[O-])C2CCCCCC2)=C1	REAL300004925968	0	55	0.0	-68.06	398.10	11.36	-56.70
O=C([O-])CC(NC(=O)C1CCC[N@H+](CC2=CC=CC=C2)C1)C1CCCCCC1	REAL300004925969	0	62	0.0	-52.77	433.68	13.14	-39.63
O=C([O-])CC(NC(=O)C1CCC[N@@H+](CC2=CC=CC=C2)C1)C1CCCCCC1	REAL300004925969	1	62	0.0	-54.50	433.29	13.12	-41.38
C#CC[NH+]1CCC(C(=O)NC(CC(=O)[O-])C2CCCCCC2)CC1	REAL300004926023	0	54	0.0	-68.52	390.94	10.58	-57.94
CC[NH+]1CCN(CCC(=O)NC(CC(=O)[O-])C2CCCCCC2)CC1	REAL300004926025	0	60	0.0	-69.79	420.02	8.39	-61.40
CCN1CC[NH+](CCC(=O)NC(CC(=O)[O-])C2CCCCCC2)CC1	REAL300004926025	1	60	0.0	-56.66	417.98	8.45	-48.21
CC(C)C1=[NH+]C=CN1CCC(=O)NC(CC(=O)[O-])C1CCCCCC1	REAL300004926030	1	56	0.0	-68.29	407.63	10.29	-58.00
CC[N@H+](CC(=O)NC(CC(=O)[O-])C1CCCCCC1)C1CC1	REAL300004926036	0	52	0.0	-48.19	366.90	9.75	-38.44
CC[N@@H+](CC(=O)NC(CC(=O)[O-])C1CCCCCC1)C1CC1	REAL300004926036	1	52	0.0	-52.85	364.74	9.96	-42.89
CC(C(=O)NC(CC(=O)[O-])C1CCCCCC1)[NH+]1CCCCCC1	REAL300004926063	0	58	0.0	-65.59	391.39	9.63	-55.96
C[N@@H+]1CCC2=C(C1)C1=CC(C(=O)NC(CC(=O)[O-])C3CCCCCC3)=CC=C1N2	REAL300004926101	1	60	0.0	-74.86	431.17	11.65	-63.21
C[N@H+]1CCC2=C(C1)C1=CC(C(=O)NC(CC(=O)[O-])C3CCCCCC3)=CC=C1N2	REAL300004926101	1	60	0.0	-78.25	434.09	11.68	-66.57
CC[NH+](CC)CC1=CC=C(C(=O)NC(CC(=O)[O-])C2CCCCCC2)O1	REAL300004926139	0	58	0.0	-80.62	417.11	10.12	-70.50
O=C([O-])CC(NC(=O)CCCC[NH+]1CCCC1)C1CCCCCC1	REAL300004926140	0	58	0.0	-61.88	409.63	11.04	-50.84
CC1=CC=C(N2CCC(C(=O)NC(CC(=O)[O-])C3CCCCCC3)CC2)[NH+]=C1	REAL300004926142	1	61	0.0	-59.76	432.57	10.81	-48.95
C[N@H+](CC(=O)NC(CC(=O)[O-])C1CCCCCC1)CC1=CC=CC=C1	REAL300004926143	1	55	0.0	-54.58	399.73	11.19	-43.39
C[N@@H+](CC(=O)NC(CC(=O)[O-])C1CCCCCC1)CC1=CC=CC=C1	REAL300004926143	1	55	0.0	-55.28	399.85	11.18	-44.10
O=C([O-])CC(NC(=O)C1=CN(C2=CC=[NH+]C=C2)N=C1)C1CCCCCC1	REAL300004926168	1	50	0.0	-70.31	377.56	9.16	-61.15
C[NH+](C)CC1=CC(C(=O)NC(CC(=O)[O-])C2CCCCCC2)=NO1	REAL300004926190	1	51	0.0	-76.05	380.02	8.74	-67.31
CC1C[N@H+](CC2=CC=CC=C2)CC1C(=O)NC(CC(=O)[O-])C1CCCCCC1	REAL300004926194	0	62	0.0	-62.53	438.58	12.18	-50.35
CC1C[N@@H+](CC2=CC=CC=C2)CC1C(=O)NC(CC(=O)[O-])C1CCCCCC1	REAL300004926194	1	62	0.0	-83.03	444.09	12.24	-70.79
CC(C)[N@@H+]1CCCC1C(=O)NC(CC(=O)[O-])C1CCCCCC1	REAL300004926207	0	55	0.0	-46.70	377.32	9.88	-36.82
CC(C)[N@H+]1CCCC1C(=O)NC(CC(=O)[O-])C1CCCCCC1	REAL300004926207	1	55	0.0	-67.01	381.11	9.24	-57.77
C[NH+]1CCC(OCC(=O)NC(CC(=O)[O-])C2CCCCCC2)CC1	REAL300004926227	0	56	0.0	-66.88	399.32	9.89	-56.99
O=C([O-])CC(NC(=O)C1=CC=C(C[NH+]2CCCCC2)O1)C1CCCCCC1	REAL300004926232	0	59	0.0	-66.50	424.40	11.42	-55.08
CCC[N@@H+]1CCCC(C(=O)NC(CC(=O)[O-])C2CCCCCC2)C1	REAL300004926380	0	58	0.0	-59.78	406.85	10.63	-49.15
CCC[N@H+]1CCCC(C(=O)NC(CC(=O)[O-])C2CCCCCC2)C1	REAL300004926380	1	58	0.0	-55.78	402.25	10.74	-45.04
O=C([O-])CC(NC(=O)C[NH+]1CCC(CO)CC1)C1CCCCCC1	REAL300004926405	1	56	0.0	-50.41	392.36	6.89	-43.52
CC(C)[N@@H+]1CCCC(C(=O)NC(CC(=O)[O-])C2CCCCCC2)C1	REAL300004926586	0	58	0.0	-46.82	390.15	10.46	-36.36
CC(C)[N@H+]1CCCC(C(=O)NC(CC(=O)[O-])C2CCCCCC2)C1	REAL300004926586	1	58	0.0	-47.68	391.45	10.75	-36.93
C[N@@H+]1CC(C(=O)NC(CC(=O)[O-])C2CCCCCC2)C(C(F)(F)F)C1	REAL300004926587	0	52	0.0	-81.16	384.51	9.00	-72.16
C[N@H+]1CC(C(=O)NC(CC(=O)[O-])C2CCCCCC2)C(C(F)(F)F)C1	REAL300004926587	1	52	0.0	-81.61	384.48	8.95	-72.66
CC1=C(C)[NH+]=C(CCC(=O)NC(CC(=O)[O-])C2CCCCCC2)N1	REAL300004926611	1	53	0.0	-52.51	389.61	9.08	-43.43
C[NH+](C)CCC1=CC=CC(C(=O)NC(CC(=O)[O-])C2CCCCCC2)=C1	REAL300004927003	0	58	0.0	-70.79	420.58	12.19	-58.60
C[NH+](C)CCOC1=CC=C(C(=O)NC(CC(=O)[O-])C2CCCCCC2)C=C1	REAL300004927010	0	59	0.0	-76.09	430.97	10.84	-65.25
C[NH+](C)[C@H]1C[C@H](C(=O)NC(CC(=O)[O-])C2CCCCCC2)C1	REAL300004927124	0	52	0.0	-61.10	368.18	9.48	-51.62
C[NH+](C)[C@H]1CC[C@@H](C(=O)NC(CC(=O)[O-])C2CCCCCC2)CC1	REAL300004927128	0	58	0.0	-70.13	392.14	9.91	-60.22
CC1=[NH+]C=C2C=CC(C(=O)NC(CC(=O)[O-])C3CCCCCC3)=CN21	REAL300004927132	0	50	0.0	-57.25	369.83	11.01	-46.24
CC(C)C[N@@H+]1CCCC(C(=O)NC(CC(=O)[O-])C2CCCCCC2)C1	REAL300004927183	0	61	0.0	-56.29	419.62	11.47	-44.82
CC(C)C[N@H+]1CCCC(C(=O)NC(CC(=O)[O-])C2CCCCCC2)C1	REAL300004927183	1	61	0.0	-48.78	413.57	11.67	-37.11
CC[N@@H+]1CCCC(C(=O)NC(CC(=O)[O-])C2CCCCCC2)C1	REAL300004927184	0	55	0.0	-71.34	382.66	9.52	-61.82
CC[N@H+]1CCCC(C(=O)NC(CC(=O)[O-])C2CCCCCC2)C1	REAL300004927184	1	55	0.0	-55.10	381.18	10.07	-45.03
C[N@@H+]1CCCC(C(=O)NC(CC(=O)[O-])C2CCCCCC2)C1	REAL300004927188	0	52	0.0	-50.50	357.45	9.61	-40.89
C[N@H+]1CCCC(C(=O)NC(CC(=O)[O-])C2CCCCCC2)C1	REAL300004927188	1	52	0.0	-56.59	364.63	9.46	-47.13
C[NH+](C)CC1=CC=C(C(=O)NC(CC(=O)[O-])C2CCCCCC2)O1	REAL300004927190	1	52	0.0	-70.39	387.67	9.39	-61.00
O=C([O-])CC(NC(=O)C12CC(C1)C[N@@H+]2C1CC1)C1CCCCCC1	REAL300004927198	0	54	0.0	-73.48	366.95	9.32	-64.16
O=C([O-])CC(NC(=O)C12CC(C1)C[N@H+]2C1CC1)C1CCCCCC1	REAL300004927198	1	54	0.0	-61.07	372.99	10.65	-50.42
CC1=CC=C(Cl)C=C1CNC(=O)C[N@@H+]1CCCC(C(=O)[O-])C1	REAL300004927270	0	43	0.0	-46.67	344.37	8.70	-37.97
CC1=CC=C(Cl)C=C1CNC(=O)C[N@H+]1CCCC(C(=O)[O-])C1	REAL300004927270	1	43	0.0	-49.30	350.56	8.72	-40.58
COC1=CC=C(C2CCCN(C(=O)C[N@@H+]3CCCC(C(=O)[O-])C3)C2)C=C1	REAL300004927409	0	54	0.0	-49.59	401.19	10.22	-39.37
COC1=CC=C(C2CCCN(C(=O)C[N@H+]3CCCC(C(=O)[O-])C3)C2)C=C1	REAL300004927409	1	54	0.0	-46.47	393.69	9.75	-36.72
O=C([O-])C1CCC[N@H+](CC(=O)N2CCCC(N3N=CC=N3)C2)C1	REAL300004927528	0	46	0.0	-49.08	342.86	6.37	-42.71
O=C([O-])C1CCC[N@@H+](CC(=O)N2CCCC(N3N=CC=N3)C2)C1	REAL300004927528	1	46	0.0	-52.97	349.43	6.81	-46.16
O=C([O-])C1CCC[N@H+](CC(=O)N2CCC3(CCCO3)CC2)C1	REAL300004927635	0	48	0.0	-43.20	341.09	7.24	-35.96
O=C([O-])C1CCC[N@@H+](CC(=O)N2CCC3(CCCO3)CC2)C1	REAL300004927635	1	48	0.0	-46.15	348.55	7.70	-38.45
C#CCOC1CCN(C(=O)C[N@H+]2CCCC(C(=O)[O-])C2)CC1	REAL300004927710	0	46	0.0	-50.98	355.06	8.06	-42.92
C#CCOC1CCN(C(=O)C[N@@H+]2CCCC(C(=O)[O-])C2)CC1	REAL300004927710	1	46	0.0	-50.57	354.62	8.03	-42.54
O=C([O-])C1=CC=C(C2CCN(C(=O)C3CCC[N@@H+]3CC3=CC=CC=C3)CC2)C=C1	REAL300004929058	0	57	0.0	-77.15	426.58	13.25	-63.90
O=C([O-])C1=CC=C(C2CCN(C(=O)C3CCC[N@H+]3CC3=CC=CC=C3)CC2)C=C1	REAL300004929058	1	57	0.0	-77.23	430.33	13.65	-63.58
O=C([O-])C1=CC=C(C2CCN(C(=O)C3CC[NH+](C4CC4)CC3)CC2)C=C1	REAL300004929805	0	54	0.0	-79.66	403.73	12.14	-67.52
O=C([O-])C1=CC=C(C2CCN(C(=O)C3CCC[N@@H+]3C3CC3)CC2)C=C1	REAL300004929830	0	51	0.0	-76.85	380.59	11.10	-65.75
O=C([O-])C1=CC=C(C2CCN(C(=O)C3CCC[N@H+]3C3CC3)CC2)C=C1	REAL300004929830	1	51	0.0	-74.34	378.49	11.31	-63.03
CC1=[NH+]C=C2CCC(C(=O)N3CCC(C4=CC=C(C(=O)[O-])C=C4)CC3)CN12	REAL300004929836	1	52	0.0	-73.89	397.73	11.76	-62.13
C[N@@H+]1CCCCC1C(=O)N1CCC(C2=CC=C(C(=O)[O-])C=C2)CC1	REAL300004929910	0	50	0.0	-74.77	370.58	10.74	-64.03
C[N@H+]1CCCCC1C(=O)N1CCC(C2=CC=C(C(=O)[O-])C=C2)CC1	REAL300004929910	1	50	0.0	-76.27	359.61	10.20	-66.07
CC(C(=O)N1CCC(C2=CC=C(C(=O)[O-])C=C2)CC1)N1CC[NH+](C)CC1	REAL300004929911	1	55	0.0	-78.55	405.85	9.08	-69.47
C[N@@H+]1CCCC[C@H]1C(=O)N1CCC(C2=CC=C(C(=O)[O-])C=C2)CC1	REAL300004929948	0	50	0.0	-74.80	370.58	10.74	-64.06
C[N@H+]1CCCC[C@H]1C(=O)N1CCC(C2=CC=C(C(=O)[O-])C=C2)CC1	REAL300004929948	1	50	0.0	-76.24	359.63	10.20	-66.04
C[NH+]1CCC(C(=O)N2CCC(C3=CC=C(C(=O)[O-])C=C3)CC2)CC1	REAL300004930025	0	50	0.0	-82.25	374.39	10.73	-71.52
O=C([O-])C1=CC=C(C2CCN(C(=O)C3=CN4C=[NH+]C=C4C=C3)CC2)C=C1	REAL300004930055	0	45	0.0	-79.17	364.99	12.51	-66.66
C[NH+](C)CC1(C(=O)N2CCC(C3=CC=C(C(=O)[O-])C=C3)CC2)CCCCC1	REAL300004930086	0	59	0.0	-78.88	403.66	12.11	-66.77
C[N@H+](CCC(=O)N1CCC(C2=CC=C(C(=O)[O-])C=C2)CC1)C1CCCCC1	REAL300004930091	0	59	0.0	-81.80	428.72	12.79	-69.01
C[N@@H+](CCC(=O)N1CCC(C2=CC=C(C(=O)[O-])C=C2)CC1)C1CCCCC1	REAL300004930091	1	59	0.0	-81.38	428.70	12.81	-68.57
C[N@@H+]1CCCC1C(=O)N1CCC(C2=CC=C(C(=O)[O-])C=C2)CC1	REAL300004930107	0	47	0.0	-76.59	348.71	9.69	-66.90
C[N@H+]1CCCC1C(=O)N1CCC(C2=CC=C(C(=O)[O-])C=C2)CC1	REAL300004930107	1	47	0.0	-76.17	352.20	10.00	-66.17
C[NH+]1CCC(C(=O)N2CCC(C3=CC=C(C(=O)[O-])C=C3)CC2)CC1	REAL300004930158	0	50	0.0	-82.25	374.39	10.73	-71.52
O=C([O-])C1=CC=C(C2CCN(C(=O)C3CCCC[N@@H+]3C3CCCC3)CC2)C=C1	REAL300004930177	0	60	0.0	-74.38	419.71	12.79	-61.59
O=C([O-])C1=CC=C(C2CCN(C(=O)C3CCCC[N@H+]3C3CCCC3)CC2)C=C1	REAL300004930177	1	60	0.0	-73.21	424.89	12.93	-60.28
CC1=[NH+]C=CN1CCCC(=O)N1CCC(C2=CC=C(C(=O)[O-])C=C2)CC1	REAL300004930211	1	51	0.0	-76.47	401.25	12.11	-64.36
O=C([O-])C1=CC=C(C2CCN(C(=O)CCCC[NH+]3CCOCC3)CC2)C=C1	REAL300004930212	1	57	0.0	-83.17	428.55	10.79	-72.38
C[C@@H](C(=O)N1CCC(C2=CC=C(C(=O)[O-])C=C2)CC1)[NH+](C)C	REAL300004930218	0	46	0.0	-77.85	346.98	9.55	-68.30
C[N@@H+]1CCC[C@@H]1C(=O)N1CCC(C2=CC=C(C(=O)[O-])C=C2)CC1	REAL300004930219	0	47	0.0	-76.57	348.70	9.70	-66.87
C[N@H+]1CCC[C@@H]1C(=O)N1CCC(C2=CC=C(C(=O)[O-])C=C2)CC1	REAL300004930219	1	47	0.0	-76.43	349.98	9.89	-66.54
C[C@H](C(=O)N1CCC(C2=CC=C(C(=O)[O-])C=C2)CC1)[NH+](C)C	REAL300004930223	0	46	0.0	-78.43	346.64	9.51	-68.92
C[NH+](C)C1(C(=O)N2CCC(C3=CC=C(C(=O)[O-])C=C3)CC2)CC1	REAL300004930231	0	47	0.0	-79.15	349.32	9.62	-69.53
O=C([O-])C1=CC=C(C2CCN(C(=O)C3CC[N@H+](CC4=CC=CC=C4)C3)CC2)C=C1	REAL300004930272	0	57	0.0	-81.38	429.63	13.42	-67.96
O=C([O-])C1=CC=C(C2CCN(C(=O)C3CC[N@@H+](CC4=CC=CC=C4)C3)CC2)C=C1	REAL300004930272	1	57	0.0	-82.44	430.14	13.43	-69.01
CCC(C(=O)N1CCC(C2=CC=C(C(=O)[O-])C=C2)CC1)[NH+](CC)CC	REAL300004930295	0	55	0.0	-72.30	392.47	11.26	-61.04
CC(C(=O)N1CCC(C2=CC=C(C(=O)[O-])C=C2)CC1)[N@H+](C)CC1=CC=CC=C1	REAL300004930297	0	56	0.0	-78.92	423.63	13.15	-65.77
CC(C(=O)N1CCC(C2=CC=C(C(=O)[O-])C=C2)CC1)[N@@H+](C)CC1=CC=CC=C1	REAL300004930297	1	56	0.0	-79.46	423.15	13.08	-66.38
C[NH+](C)CC1=CC=C(C(=O)N2CCC(C3=CC=C(C(=O)[O-])C=C3)CC2)C=N1	REAL300004930325	0	52	0.0	-84.89	404.51	10.89	-74.00
CCC[NH+](CCC)CCCC(=O)N1CCC(C2=CC=C(C(=O)[O-])C=C2)CC1	REAL300004930330	0	61	0.0	-79.97	452.84	13.43	-66.54
CC[N@H+](C)C(C(=O)N1CCC(C2=CC=C(C(=O)[O-])C=C2)CC1)C1=CC=CC=C1	REAL300004930331	0	56	0.0	-77.05	415.12	12.91	-64.14
CC[N@@H+](C)C(C(=O)N1CCC(C2=CC=C(C(=O)[O-])C=C2)CC1)C1=CC=CC=C1	REAL300004930331	1	56	0.0	-75.48	414.76	13.10	-62.38
C[N@@H+]1CCOC(C(=O)N2CCC(C3=CC=C(C(=O)[O-])C=C3)CC2)C1	REAL300004930333	1	48	0.0	-85.30	356.22	9.23	-76.07
C[N@H+]1CCOC(C(=O)N2CCC(C3=CC=C(C(=O)[O-])C=C3)CC2)C1	REAL300004930333	1	48	0.0	-79.25	356.40	9.26	-69.99
CC[NH+](CC)C(C(=O)N1CCC(C2=CC=C(C(=O)[O-])C=C2)CC1)C1=CC=CC=C1	REAL300004930335	0	59	0.0	-77.98	426.40	13.55	-64.43
CC(C)C1=[NH+]C=CN1CC(=O)N1CCC(C2=CC=C(C(=O)[O-])C=C2)CC1	REAL300004930345	1	51	0.0	-74.40	396.03	11.90	-62.50
O=C([O-])C1=CC=C(C2CCN(C(=O)C3=CC=C(C[NH+]4CCCC4)C=C3)CC2)C=C1	REAL300004930357	0	57	0.0	-86.05	431.95	13.45	-72.60
CCC(C(=O)N1CCC(C2=CC=C(C(=O)[O-])C=C2)CC1)[N@@H+]1CCOC(CC)C1	REAL300004930364	1	60	0.0	-77.86	434.73	11.21	-66.65
CCC(C(=O)N1CCC(C2=CC=C(C(=O)[O-])C=C2)CC1)[N@H+]1CCOC(CC)C1	REAL300004930364	1	60	0.0	-77.07	428.43	11.14	-65.93
C[NH+](C)CC1(C(=O)N2CCC(C3=CC=C(C(=O)[O-])C=C3)CC2)CC1	REAL300004930366	0	50	0.0	-77.38	377.89	10.69	-66.69
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O=C([O-])C1=CC=C(C2CCN(C(=O)C3=CN(C4=CC=[NH+]C=C4)N=C3)CC2)C=C1	REAL300004931093	1	48	0.0	-84.31	387.67	10.30	-74.01
C[NH+](C)CC1=CC(C(=O)N2CCC(C3=CC=C(C(=O)[O-])C=C3)CC2)=NO1	REAL300004931117	1	49	0.0	-86.15	386.51	10.50	-75.65
CC(C)[N@@H+]1CCCC1C(=O)N1CCC(C2=CC=C(C(=O)[O-])C=C2)CC1	REAL300004931131	0	53	0.0	-73.79	384.26	11.00	-62.79
CC(C)[N@H+]1CCCC1C(=O)N1CCC(C2=CC=C(C(=O)[O-])C=C2)CC1	REAL300004931131	1	53	0.0	-74.64	385.09	11.04	-63.60
C[NH+]1CCC(OCC(=O)N2CCC(C3=CC=C(C(=O)[O-])C=C3)CC2)CC1	REAL300004931151	0	54	0.0	-84.72	410.20	11.34	-73.38
O=C([O-])C1=CC=C(C2CCN(C(=O)C3=CC=C(C[NH+]4CCCCC4)O3)CC2)C=C1	REAL300004931155	0	57	0.0	-85.06	432.52	12.78	-72.28
CCC[N@@H+]1CCCC(C(=O)N2CCC(C3=CC=C(C(=O)[O-])C=C3)CC2)C1	REAL300004931319	0	56	0.0	-78.96	413.39	12.09	-66.87
CCC[N@H+]1CCCC(C(=O)N2CCC(C3=CC=C(C(=O)[O-])C=C3)CC2)C1	REAL300004931319	1	56	0.0	-78.95	413.41	12.10	-66.85
CC(C)C[N@@H+]1CCCC1C(=O)N1CCC(C2=CC=C(C(=O)[O-])C=C2)CC1	REAL300004931347	0	56	0.0	-75.40	407.78	11.79	-63.61
CC(C)C[N@H+]1CCCC1C(=O)N1CCC(C2=CC=C(C(=O)[O-])C=C2)CC1	REAL300004931347	1	56	0.0	-75.18	410.51	12.06	-63.12
O=C([O-])C1=CC=C(C2CCN(C(=O)C[NH+]3CCC(CO)CC3)CC2)C=C1	REAL300004931348	0	54	0.0	-80.83	403.70	8.33	-72.50
CC(C)[N@@H+]1CCCC(C(=O)N2CCC(C3=CC=C(C(=O)[O-])C=C3)CC2)C1	REAL300004931548	0	56	0.0	-72.01	399.42	11.96	-60.05
CC(C)[N@H+]1CCCC(C(=O)N2CCC(C3=CC=C(C(=O)[O-])C=C3)CC2)C1	REAL300004931548	1	56	0.0	-71.98	399.46	11.97	-60.01
C[N@@H+]1CC(C(=O)N2CCC(C3=CC=C(C(=O)[O-])C=C3)CC2)C(C(F)(F)F)C1	REAL300004931549	0	50	0.0	-82.28	379.01	10.87	-71.41
C[N@H+]1CC(C(=O)N2CCC(C3=CC=C(C(=O)[O-])C=C3)CC2)C(C(F)(F)F)C1	REAL300004931549	1	50	0.0	-85.95	379.43	10.40	-75.55
CC1=C(C)[NH+]=C(CCC(=O)N2CCC(C3=CC=C(C(=O)[O-])C=C3)CC2)N1	REAL300004931572	1	51	0.0	-74.36	401.48	10.52	-63.84
C[NH+](C)CCC1=CC=CC(C(=O)N2CCC(C3=CC=C(C(=O)[O-])C=C3)CC2)=C1	REAL300004932004	0	56	0.0	-82.13	429.62	13.13	-69.00
C[NH+](C)CCOC1=CC=C(C(=O)N2CCC(C3=CC=C(C(=O)[O-])C=C3)CC2)C=C1	REAL300004932010	0	57	0.0	-84.51	438.17	12.12	-72.39
C[NH+](C)[C@H]1C[C@H](C(=O)N2CCC(C3=CC=C(C(=O)[O-])C=C3)CC2)C1	REAL300004932140	0	50	0.0	-81.21	379.37	10.89	-70.32
C[NH+](C)[C@H]1CC[C@@H](C(=O)N2CCC(C3=CC=C(C(=O)[O-])C=C3)CC2)CC1	REAL300004932144	0	56	0.0	-77.57	399.14	11.63	-65.94
CC(C)C[N@@H+]1CCCC(C(=O)N2CCC(C3=CC=C(C(=O)[O-])C=C3)CC2)C1	REAL300004932206	0	59	0.0	-78.34	430.85	12.78	-65.56
CC(C)C[N@H+]1CCCC(C(=O)N2CCC(C3=CC=C(C(=O)[O-])C=C3)CC2)C1	REAL300004932206	1	59	0.0	-78.34	430.85	12.78	-65.56
CC[N@@H+]1CCCC(C(=O)N2CCC(C3=CC=C(C(=O)[O-])C=C3)CC2)C1	REAL300004932207	0	53	0.0	-77.90	391.04	11.28	-66.62
CC[N@H+]1CCCC(C(=O)N2CCC(C3=CC=C(C(=O)[O-])C=C3)CC2)C1	REAL300004932207	1	53	0.0	-77.90	391.04	11.28	-66.62
C[N@@H+]1CCCC(C(=O)N2CCC(C3=CC=C(C(=O)[O-])C=C3)CC2)C1	REAL300004932212	0	50	0.0	-75.10	366.45	10.84	-64.26
C[N@H+]1CCCC(C(=O)N2CCC(C3=CC=C(C(=O)[O-])C=C3)CC2)C1	REAL300004932212	1	50	0.0	-75.10	366.45	10.84	-64.26
CN(C)CC1=CC=C(C(=O)N2CCC(C3=CC=C(C(=O)[O-])C=C3)CC2)O1	REAL300004932214	0	50	0.0	-86.55	390.93	10.91	-75.64
C[NH+](C)CC1=CC=C(C(=O)N2CCC(C3=CC=C(C(=O)[O-])C=C3)CC2)O1	REAL300004932214	1	50	0.0	-86.55	390.93	10.91	-75.64
C[N@@H+]1CCCC(C(C)(C)C(=O)N2CCC(C3=CC=C(C(=O)[O-])C=C3)CC2)C1	REAL300004932220	0	59	0.0	-80.25	410.67	11.73	-68.52
C[N@H+]1CCCC(C(C)(C)C(=O)N2CCC(C3=CC=C(C(=O)[O-])C=C3)CC2)C1	REAL300004932220	1	59	0.0	-80.25	410.67	11.73	-68.52
O=C([O-])C1=CC=C(C2CCN(C(=O)C34CC(C3)C[N@@H+]4C3CC3)CC2)C=C1	REAL300004932223	0	52	0.0	-78.88	383.31	12.46	-66.42
C[C@]12CN(C(=O)C[N@@H+]3CCCC(C(=O)[O-])C3)C[C@H]1CS(=O)(=O)C2	REAL300004932305	0	47	0.0	-60.35	354.34	4.92	-55.43
O=C([O-])C1CCC[N@H+](CC(=O)NC2CCCC2C2=CC=CC=C2)C1	REAL300004932431	0	50	0.0	-44.58	372.29	10.68	-33.90
C[N@@H+]1CCCCC1CNC(=O)C1=CC=CC(OCC(=O)[O-])=C1	REAL300004932476	0	44	0.0	-80.53	340.33	7.88	-72.65
C[N@H+]1CCCCC1CNC(=O)C1=CC=CC(OCC(=O)[O-])=C1	REAL300004932476	1	44	0.0	-80.53	340.33	7.88	-72.65
C[N@@H+]1CCCCC1CNC(=O)C1CCCN1S(=O)(=O)C1=CC=C(C(=O)[O-])O1	REAL300004932477	0	52	0.0	-78.00	408.89	6.20	-71.80
C[N@H+]1CCCCC1CNC(=O)C1CCCN1S(=O)(=O)C1=CC=C(C(=O)[O-])O1	REAL300004932477	1	52	0.0	-78.00	408.89	6.20	-71.80
C[N@@H+]1CCCCC1CNC(=O)C1=CC=CC=C1SCC1=C(C(=O)[O-])C=CO1	REAL300004932478	0	51	0.0	-83.87	399.99	10.14	-73.73
C[N@H+]1CCCCC1CNC(=O)C1=CC=CC=C1SCC1=C(C(=O)[O-])C=CO1	REAL300004932478	1	51	0.0	-83.87	399.99	10.14	-73.73
CC(SC1=CC=CC=C1C(=O)NCC1CCCC[N@@H+]1C)C(=O)[O-]	REAL300004932479	0	47	0.0	-82.00	361.92	9.37	-72.63
CC(SC1=CC=CC=C1C(=O)NCC1CCCC[N@H+]1C)C(=O)[O-]	REAL300004932479	1	47	0.0	-82.00	361.92	9.37	-72.63
CCOC1=CC(C(=O)NCC2CCCC[N@@H+]2C)=CC=C1OCC(=O)[O-]	REAL300004932480	0	51	0.0	-79.67	385.74	8.05	-71.62
CCOC1=CC(C(=O)NCC2CCCC[N@H+]2C)=CC=C1OCC(=O)[O-]	REAL300004932480	1	51	0.0	-79.67	385.74	8.05	-71.62
C[N@@H+]1CCCCC1CNC(=O)CCC1=CC=C(C(=O)[O-])C=C1	REAL300004932481	0	46	0.0	-77.42	355.31	9.11	-68.31
C[N@H+]1CCCCC1CNC(=O)CCC1=CC=C(C(=O)[O-])C=C1	REAL300004932481	1	46	0.0	-77.42	355.31	9.11	-68.31
C[N@@H+]1CCCCC1CNC(=O)C=CC1=CC=C(C(=O)[O-])C=C1	REAL300004932482	0	44	0.0	-77.58	343.78	8.81	-68.77
C[N@H+]1CCCCC1CNC(=O)C=CC1=CC=C(C(=O)[O-])C=C1	REAL300004932482	1	44	0.0	-77.58	343.78	8.81	-68.77
C[N@@H+]1CCCCC1CNC(=O)CNS(=O)(=O)C1=CC=C(C(=O)[O-])C=C1	REAL300004932483	0	48	0.0	-76.96	387.96	4.00	-72.96
C[N@H+]1CCCCC1CNC(=O)CNS(=O)(=O)C1=CC=C(C(=O)[O-])C=C1	REAL300004932483	1	48	0.0	-76.96	387.96	4.00	-72.96
C[N@@H+]1CCCCC1CNC(=O)C1=CC(C(=O)[O-])=CC([N+](=O)[O-])=C1	REAL300004932484	0	42	0.0	-76.30	331.83	7.78	-68.52
C[N@H+]1CCCCC1CNC(=O)C1=CC(C(=O)[O-])=CC([N+](=O)[O-])=C1	REAL300004932484	1	42	0.0	-76.30	331.83	7.78	-68.52
CC1=NN(C2=CC=C(C(=O)NCC3CCCC[N@H+]3C)C=C2)C(C)=C1CCC(=O)[O-]	REAL300004932485	0	59	0.0	-80.45	442.61	10.75	-69.70
CC1=NN(C2=CC=C(C(=O)NCC3CCCC[N@@H+]3C)C=C2)C(C)=C1CCC(=O)[O-]	REAL300004932485	1	59	0.0	-80.45	442.61	10.75	-69.70
C[N@@H+]1CCCCC1CNC(=O)C1=CC(C(=O)[O-])=CC([N+](=O)[O-])=C1	REAL300004932486	0	42	0.0	-76.30	331.83	7.78	-68.52
C[N@H+]1CCCCC1CNC(=O)C1=CC(C(=O)[O-])=CC([N+](=O)[O-])=C1	REAL300004932486	1	42	0.0	-76.30	331.83	7.78	-68.52
CC1=C(C(=O)[O-])C=NN1C1=CC=C(C(=O)NCC2CCCC[N@H+]2C)C=C1	REAL300004932487	0	50	0.0	-80.58	384.27	9.19	-71.39
CC1=C(C(=O)[O-])C=NN1C1=CC=C(C(=O)NCC2CCCC[N@@H+]2C)C=C1	REAL300004932487	1	50	0.0	-80.58	384.27	9.19	-71.39
C[N@@H+]1CCCCC1CNC(=O)C1=CC(C(=O)[O-])=NN1C1=CC=CC=C1	REAL300004932488	0	47	0.0	-71.82	367.37	8.66	-63.16
C[N@H+]1CCCCC1CNC(=O)C1=CC(C(=O)[O-])=NN1C1=CC=CC=C1	REAL300004932488	1	47	0.0	-71.82	367.37	8.66	-63.16
C[N@@H+]1CCCCC1CNC(=O)CCC1=CC=CC=C1C(=O)[O-]	REAL300004932489	0	46	0.0	-60.68	346.27	8.84	-51.84
C[N@H+]1CCCCC1CNC(=O)CCC1=CC=CC=C1C(=O)[O-]	REAL300004932489	1	46	0.0	-60.68	346.27	8.84	-51.84
CC1=CC(C(=O)NCC2CCCC[N@H+]2C)=CC(C)=C1OCC(=O)[O-]	REAL300004932490	0	50	0.0	-76.02	384.33	9.44	-66.58
CC1=CC(C(=O)NCC2CCCC[N@@H+]2C)=CC(C)=C1OCC(=O)[O-]	REAL300004932490	1	50	0.0	-76.02	384.33	9.44	-66.58
C[N@@H+]1CCCCC1CNC(=O)C1=CC(Br)=CC(C(=O)[O-])=C1	REAL300004932491	0	40	0.0	-76.74	324.95	7.71	-69.03
C[N@H+]1CCCCC1CNC(=O)C1=CC(Br)=CC(C(=O)[O-])=C1	REAL300004932491	1	40	0.0	-76.74	324.95	7.71	-69.03
C[N@@H+]1CCCCC1CNC(=O)C1=CC=CC=C1C1=CC=CC=C1C(=O)[O-]	REAL300004932492	0	50	0.0	-64.93	369.77	10.48	-54.45
C[N@H+]1CCCCC1CNC(=O)C1=CC=CC=C1C1=CC=CC=C1C(=O)[O-]	REAL300004932492	1	50	0.0	-64.93	369.77	10.48	-54.45
C[N@@H+]1CCCCC1CNC(=O)C12CCC(C(=O)[O-])(CC1)CC2	REAL300004932493	0	50	0.0	-75.78	352.80	8.52	-67.26
C[N@H+]1CCCCC1CNC(=O)C12CCC(C(=O)[O-])(CC1)CC2	REAL300004932493	1	50	0.0	-75.78	352.80	8.52	-67.26
C[N@@H+]1CCCCC1CNC(=O)C1=CC=NC2=C(C(=O)[O-])C=NN21	REAL300004932494	0	42	0.0	-68.50	325.55	6.43	-62.07
C[N@H+]1CCCCC1CNC(=O)C1=CC=NC2=C(C(=O)[O-])C=NN21	REAL300004932494	1	42	0.0	-68.50	325.55	6.43	-62.07
C[N@@H+]1CCCCC1CNC(=O)C1=C(CC(=O)[O-])C2=CC=CC=C2N1	REAL300004932495	0	47	0.0	-80.57	355.83	7.82	-72.75
C[N@H+]1CCCCC1CNC(=O)C1=C(CC(=O)[O-])C2=CC=CC=C2N1	REAL300004932495	1	47	0.0	-80.57	355.83	7.82	-72.75
C[N@@H+]1CCCCC1CNC(=O)CC1CCCC2=CC=C(C(=O)[O-])C=C21	REAL300004932496	0	53	0.0	-70.93	382.64	10.00	-60.93
C[N@H+]1CCCCC1CNC(=O)CC1CCCC2=CC=C(C(=O)[O-])C=C21	REAL300004932496	1	53	0.0	-70.93	382.64	10.00	-60.93
C[N@@H+]1CCCCC1CNC(=O)C1=CC=C(OCC(=O)[O-])C=C1	REAL300004932497	0	44	0.0	-74.12	334.68	7.39	-66.73
C[N@H+]1CCCCC1CNC(=O)C1=CC=C(OCC(=O)[O-])C=C1	REAL300004932497	1	44	0.0	-74.12	334.68	7.39	-66.73
C[N@@H+]1CCCCC1CNC(=O)C1CC(C(=O)[O-])=NN1C1=CC=CC=C1	REAL300004932498	0	49	0.0	-84.66	377.50	8.19	-76.47
C[N@H+]1CCCCC1CNC(=O)C1CC(C(=O)[O-])=NN1C1=CC=CC=C1	REAL300004932498	1	49	0.0	-84.66	377.50	8.19	-76.47
C[N@@H+]1CCCCC1CNC(=O)C1=CC=C(C=CC(=O)[O-])C=C1	REAL300004932499	0	44	0.0	-75.03	341.34	8.92	-66.11
C[N@H+]1CCCCC1CNC(=O)C1=CC=C(C=CC(=O)[O-])C=C1	REAL300004932499	1	44	0.0	-75.03	341.34	8.92	-66.11
C[N@@H+]1CCCCC1CNC(=O)C1=CC=CC=C1CCC(=O)[O-]	REAL300004932500	0	46	0.0	-80.16	338.67	8.64	-71.52
C[N@H+]1CCCCC1CNC(=O)C1=CC=CC=C1CCC(=O)[O-]	REAL300004932500	1	46	0.0	-80.16	338.67	8.64	-71.52
C[N@@H+]1CCCCC1CNC(=O)COCC1=C(C(=O)[O-])N=CO1	REAL300004932501	0	43	0.0	-78.33	342.04	3.37	-74.96
C[N@H+]1CCCCC1CNC(=O)COCC1=C(C(=O)[O-])N=CO1	REAL300004932501	1	43	0.0	-78.33	342.04	3.37	-74.96
C[N@@H+]1CCCCC1CNC(=O)CCCN1C=CC(C(=O)[O-])=N1	REAL300004932502	0	46	0.0	-93.35	358.95	7.17	-86.18
C[N@H+]1CCCCC1CNC(=O)CCCN1C=CC(C(=O)[O-])=N1	REAL300004932502	1	46	0.0	-93.35	358.95	7.17	-86.18
C[N@@H+]1CCCCC1CNC(=O)[C@@H]1C2C=CC(CC2)[C@@H]1C(=O)[O-]	REAL300004932503	0	48	0.0	-52.12	333.79	8.43	-43.69
C[N@H+]1CCCCC1CNC(=O)[C@@H]1C2C=CC(CC2)[C@@H]1C(=O)[O-]	REAL300004932503	1	48	0.0	-52.12	333.79	8.43	-43.69
C[N@@H+]1CCCCC1CNC(=O)C1(C(=O)[O-])CC1C1=CC=CC=C1	REAL300004932504	0	47	0.0	-37.84	343.59	8.95	-28.89
C[N@H+]1CCCCC1CNC(=O)C1(C(=O)[O-])CC1C1=CC=CC=C1	REAL300004932504	1	47	0.0	-37.84	343.59	8.95	-28.89
C[N@@H+]1CCCCC1CNC(=O)C1=C(CC(=O)[O-])C2=CC=CC=C2N1	REAL300004932505	0	47	0.0	-80.57	355.83	7.82	-72.75
C[N@H+]1CCCCC1CNC(=O)C1=C(CC(=O)[O-])C2=CC=CC=C2N1	REAL300004932505	1	47	0.0	-80.57	355.83	7.82	-72.75
C[N@@H+]1CCCCC1CNC(=O)CN1C=C(C(=O)[O-])C2=CC=CC=C21	REAL300004932506	0	47	0.0	-96.31	361.68	9.24	-87.07
C[N@H+]1CCCCC1CNC(=O)CN1C=C(C(=O)[O-])C2=CC=CC=C21	REAL300004932506	1	47	0.0	-96.31	361.68	9.24	-87.07
C[N@@H+]1CCCCC1CNC(=O)C1=CC=C(C(=O)[O-])C=C1Cl	REAL300004932507	0	40	0.0	-72.97	316.16	7.62	-65.35
C[N@H+]1CCCCC1CNC(=O)C1=CC=C(C(=O)[O-])C=C1Cl	REAL300004932507	1	40	0.0	-72.97	316.16	7.62	-65.35
COC1=CC(C(=O)[O-])=NC(C(=O)NCC2CCCC[N@@H+]2C)=C1	REAL300004932508	0	43	0.0	-53.27	337.12	5.20	-48.07
COC1=CC(C(=O)[O-])=NC(C(=O)NCC2CCCC[N@H+]2C)=C1	REAL300004932508	1	43	0.0	-53.27	337.12	5.20	-48.07
C[N@@H+]1CCCCC1CNC(=O)C1=CC=C(CCC(=O)[O-])C=C1	REAL300004932509	0	46	0.0	-72.34	352.85	9.21	-63.13
C[N@H+]1CCCCC1CNC(=O)C1=CC=C(CCC(=O)[O-])C=C1	REAL300004932509	1	46	0.0	-72.34	352.85	9.21	-63.13
C[N@@H+]1CCCCC1CNC(=O)C1CC2(C1)C(C(=O)[O-])C2(F)F	REAL300004932510	0	44	0.0	-78.96	342.95	8.11	-70.85
C[N@H+]1CCCCC1CNC(=O)C1CC2(C1)C(C(=O)[O-])C2(F)F	REAL300004932510	1	44	0.0	-78.96	342.95	8.11	-70.85
C[N@@H+]1CCCCC1CNC(=O)C1=CC2=C(SC(C(=O)[O-])=C2)S1	REAL300004932511	0	40	0.0	-74.65	333.50	7.68	-66.97
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COC1=CC(C(=O)[O-])=C(Cl)C(C(=O)NCC2CCCC[N@H+]2C)=C1	REAL300004932512	1	44	0.0	-76.81	347.04	7.32	-69.49
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CC1=C(C(=O)[O-])C=CC(F)=C1C(=O)NCC1CCCC[N@@H+]1C	REAL300004932513	1	43	0.0	-64.01	333.16	7.93	-56.08
C[N@@H+]1CCCCC1CNC(=O)C1=CC2=C(C(=O)[O-])C=CC=C2S1	REAL300004932514	0	43	0.0	-81.13	338.85	8.38	-72.75
C[N@@H+]1CCCCC1CNC(=O)CCC1=CC=CN=C1C(=O)[O-]	REAL300004932515	0	45	0.0	-74.45	342.91	7.07	-67.38
C[N@H+]1CCCCC1CNC(=O)CCC1=CC=CN=C1C(=O)[O-]	REAL300004932515	1	45	0.0	-74.45	342.91	7.07	-67.38
C[N@@H+]1CCCCC1CNC(=O)/C=C/C1=CC=C(C(=O)[O-])C=C1	REAL300004932516	0	44	0.0	-77.57	343.77	8.81	-68.76
C[N@H+]1CCCCC1CNC(=O)/C=C/C1=CC=C(C(=O)[O-])C=C1	REAL300004932516	1	44	0.0	-77.57	343.77	8.81	-68.76
C[N@@H+]1CCCCC1CNC(=O)C1=CC2=C(N1)C(C(=O)[O-])=CS2	REAL300004932517	0	41	0.0	-59.03	328.85	6.12	-52.91
C[N@H+]1CCCCC1CNC(=O)C1=CC2=C(N1)C(C(=O)[O-])=CS2	REAL300004932517	1	41	0.0	-59.03	328.85	6.12	-52.91
C[N@@H+]1CCCCC1CNC(=O)C1=CC2=C(C=C(C(=O)[O-])S2)N1	REAL300004932518	0	41	0.0	-75.20	329.04	6.26	-68.94
C[N@H+]1CCCCC1CNC(=O)C1=CC2=C(C=C(C(=O)[O-])S2)N1	REAL300004932518	1	41	0.0	-75.20	329.04	6.26	-68.94
C[N@@H+]1CCCCC1CNC(=O)C1=CC2=C(N1)C(C(=O)[O-])=CO2	REAL300004932519	0	41	0.0	-61.68	320.21	5.26	-56.42
C[N@H+]1CCCCC1CNC(=O)C1=CC2=C(N1)C(C(=O)[O-])=CO2	REAL300004932519	1	41	0.0	-61.68	320.21	5.26	-56.42
C[N@@H+]1CCCCC1CNC(=O)C=CC1=CC=C(C(=O)[O-])N=C1	REAL300004932520	0	43	0.0	-79.13	333.98	6.53	-72.60
C[N@H+]1CCCCC1CNC(=O)C=CC1=CC=C(C(=O)[O-])N=C1	REAL300004932520	1	43	0.0	-79.13	333.98	6.53	-72.60
C[N@@H+]1CCCCC1CNC(=O)C1=CC=CC2=C(C(=O)[O-])C=CC=C12	REAL300004932521	0	46	0.0	-80.56	345.01	9.68	-70.88
C[N@H+]1CCCCC1CNC(=O)C1=CC=CC2=C(C(=O)[O-])C=CC=C12	REAL300004932521	1	46	0.0	-80.56	345.01	9.68	-70.88
CC1=CC(C(=O)[O-])=CC=C1CC(=O)NCC1CCCC[N@H+]1C	REAL300004932522	0	46	0.0	-88.80	345.03	8.25	-80.55
CC1=CC(C(=O)[O-])=CC=C1CC(=O)NCC1CCCC[N@@H+]1C	REAL300004932522	1	46	0.0	-88.80	345.03	8.25	-80.55
C[N@@H+]1CCCCC1CNC(=O)CC1=CC=C(C(=O)[O-])C(F)=C1	REAL300004932523	0	43	0.0	-88.19	338.48	8.34	-79.85
C[N@H+]1CCCCC1CNC(=O)CC1=CC=C(C(=O)[O-])C(F)=C1	REAL300004932523	1	43	0.0	-88.19	338.48	8.34	-79.85
C[N@@H+]1CCCCC1CNC(=O)C1=C2CCCCC2=C(C(=O)[O-])S1	REAL300004932524	0	47	0.0	-64.27	358.28	9.15	-55.12
C[N@@H+]1CCCCC1CNC(=O)C12CCC(C(=O)[O-])(CC1)CC2	REAL300004932525	0	50	0.0	-75.78	352.80	8.52	-67.26
C[N@H+]1CCCCC1CNC(=O)C12CCC(C(=O)[O-])(CC1)CC2	REAL300004932525	1	50	0.0	-75.78	352.80	8.52	-67.26
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C[N@@H+]1CCCCC1C(=O)N1CC(C(=O)[O-])C2(C1)CCCCC2	REAL300004935332	0	50	0.0	-56.40	341.02	8.78	-47.62
C[N@H+]1CCCCC1C(=O)N1CC(C(=O)[O-])C2(C1)CCCCC2	REAL300004935332	1	50	0.0	-55.10	349.91	9.06	-46.04
CC(C(=O)N1CC(C(=O)[O-])C2(C1)CCCCC2)N1CC[NH+](C)CC1	REAL300004935333	1	55	0.0	-73.80	374.65	7.01	-66.79
C[N@@H+]1CCCC[C@H]1C(=O)N1CC(C(=O)[O-])C2(C1)CCCCC2	REAL300004935377	0	50	0.0	-56.37	349.46	9.08	-47.29
C[N@H+]1CCCC[C@H]1C(=O)N1CC(C(=O)[O-])C2(C1)CCCCC2	REAL300004935377	1	50	0.0	-58.69	338.15	8.62	-50.07
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C[N@H+](CCC(=O)N1CC(C(=O)[O-])C2(C1)CCCCC2)C1CCCCC1	REAL300004935532	0	59	0.0	-62.14	407.45	11.17	-50.97
C[N@@H+](CCC(=O)N1CC(C(=O)[O-])C2(C1)CCCCC2)C1CCCCC1	REAL300004935532	1	59	0.0	-62.15	407.44	11.15	-51.00
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CC1=[NH+]C=CN1CCCC(=O)N1CC(C(=O)[O-])C2(C1)CCCCC2	REAL300004935665	1	51	0.0	-60.99	379.98	10.45	-50.54
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CC[N@H+](CC1=CC=C(C(=O)N2CC(C(=O)[O-])C3(C2)CCCCC3)C=C1)C(C)C	REAL300004935669	0	62	0.0	-66.01	429.24	12.08	-53.93
CC[N@@H+](CC1=CC=C(C(=O)N2CC(C(=O)[O-])C3(C2)CCCCC3)C=C1)C(C)C	REAL300004935669	1	62	0.0	-66.76	423.68	11.80	-54.96
O=C([O-])C1CN(C(=O)C2CC[N@H+](CC3=CC=CC=C3)C2)CC12CCCCC2	REAL300004935718	0	57	0.0	-64.19	410.03	11.87	-52.32
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C[NH+]1CCN(C(C(=O)N2CC(C(=O)[O-])C3(C2)CCCCC3)C2=CC=CC=C2)CC1	REAL300004935745	1	62	0.0	-64.17	442.62	10.58	-53.59
O=C([O-])C1CN(C(=O)CC2([NH+]3CCOCC3)CCCC2)CC12CCCCC2	REAL300004935746	0	61	0.0	-62.63	405.85	9.43	-53.20
CCC(C(=O)N1CC(C(=O)[O-])C2(C1)CCCCC2)[NH+](CC)CC	REAL300004935750	0	55	0.0	-53.71	372.32	9.70	-44.01
CC(C(=O)N1CC(C(=O)[O-])C2(C1)CCCCC2)[N@H+](C)CC1=CC=CC=C1	REAL300004935752	0	56	0.0	-58.41	402.42	11.47	-46.94
CC(C(=O)N1CC(C(=O)[O-])C2(C1)CCCCC2)[N@@H+](C)CC1=CC=CC=C1	REAL300004935752	1	56	0.0	-57.37	402.24	11.48	-45.89
O=C([O-])C1CN(C(=O)C2CCC[N@H+](CCC3=CC=CC=C3)C2)CC12CCCCC2	REAL300004935764	0	63	0.0	-65.55	452.95	13.50	-52.05
O=C([O-])C1CN(C(=O)C2CCC[N@@H+](CCC3=CC=CC=C3)C2)CC12CCCCC2	REAL300004935764	1	63	0.0	-65.90	452.75	13.50	-52.40
C[NH+](C)CC1=CC=C(C(=O)N2CC(C(=O)[O-])C3(C2)CCCCC3)C=N1	REAL300004935786	0	52	0.0	-84.54	379.78	9.14	-75.40
CCC[NH+](CCC)CCCC(=O)N1CC(C(=O)[O-])C2(C1)CCCCC2	REAL300004935795	0	61	0.0	-64.33	427.09	11.47	-52.86
CC[N@H+](C)C(C(=O)N1CC(C(=O)[O-])C2(C1)CCCCC2)C1=CC=CC=C1	REAL300004935796	0	56	0.0	-54.70	400.15	11.58	-43.12
CC[N@@H+](C)C(C(=O)N1CC(C(=O)[O-])C2(C1)CCCCC2)C1=CC=CC=C1	REAL300004935796	1	56	0.0	-54.28	399.88	11.53	-42.75
C[N@@H+]1CCOC(C(=O)N2CC(C(=O)[O-])C3(C2)CCCCC3)C1	REAL300004935798	1	48	0.0	-63.10	342.45	7.82	-55.28
C[N@H+]1CCOC(C(=O)N2CC(C(=O)[O-])C3(C2)CCCCC3)C1	REAL300004935798	1	48	0.0	-54.68	333.90	7.57	-47.11
CC[NH+](CC)C(C(=O)N1CC(C(=O)[O-])C2(C1)CCCCC2)C1=CC=CC=C1	REAL300004935801	0	59	0.0	-52.98	405.26	11.90	-41.08
CC(C)C1=[NH+]C=CN1CC(=O)N1CC(C(=O)[O-])C2(C1)CCCCC2	REAL300004935810	1	51	0.0	-55.53	374.66	10.28	-45.25
C[NH+](C)C(C(=O)N1CC(C(=O)[O-])C2(C1)CCCCC2)C1=CC=C(Cl)C=C1	REAL300004935815	1	53	0.0	-59.57	395.71	11.33	-48.24
O=C([O-])C1CN(C(=O)C2=CC=C(C[NH+]3CCCC3)C=C2)CC12CCCCC2	REAL300004935828	0	57	0.0	-69.78	409.82	11.80	-57.98
O=C([O-])C1CN(C(=O)C2=CC=CC(C[NH+]3CCCCC3)=C2)CC12CCCCC2	REAL300004935836	0	60	0.0	-68.64	425.12	12.45	-56.19
C[NH+](C)CC1(C(=O)N2CC(C(=O)[O-])C3(C2)CCCCC3)CC1	REAL300004935842	0	50	0.0	-60.87	357.28	9.13	-51.74
C[NH+](C)CCCCC(=O)N1CC(C(=O)[O-])C2(C1)CCCCC2	REAL300004935851	0	52	0.0	-66.36	374.46	9.71	-56.65
CC(C)C(C(=O)N1CC(C(=O)[O-])C2(C1)CCCCC2)[NH+](C)C	REAL300004935860	0	52	0.0	-58.62	354.28	9.35	-49.27
O=C([O-])C1CN(C(=O)C2CCCC[N@@H+]2CC2=CC=CC=C2)CC12CCCCC2	REAL300004935873	0	60	0.0	-54.20	413.19	12.14	-42.06
O=C([O-])C1CN(C(=O)C2CCCC[N@H+]2CC2=CC=CC=C2)CC12CCCCC2	REAL300004935873	1	60	0.0	-53.31	426.63	12.64	-40.67
CC1=C(C(=O)N2CC(C(=O)[O-])C3(C2)CCCCC3)C=NN1C1=CC=[NH+]C=C1	REAL300004935875	1	51	0.0	-74.93	379.45	9.05	-65.88
O=C([O-])C1CN(C(=O)C2=CC=C(C[NH+]3CCCCC3)C=C2)CC12CCCCC2	REAL300004935883	0	60	0.0	-69.80	426.48	12.49	-57.31
O=C([O-])C1CN(C(=O)C2=NOC(C[NH+]3CCCC3)=C2)CC12CCCCC2	REAL300004935897	1	53	0.0	-74.16	390.37	9.93	-64.23
C[NH+](C)CCC1=CC=C(C(=O)N2CC(C(=O)[O-])C3(C2)CCCCC3)C=C1	REAL300004935898	0	56	0.0	-72.41	407.41	11.48	-60.93
CNC1=[NH+]C(C)=CC=C1C(=O)N1CC(C(=O)[O-])C2(C1)CCCCC2	REAL300004935910	1	49	0.0	-53.64	357.17	8.13	-45.51
O=C([O-])C1CN(C(=O)C2C[N@H+](CC3=CC=CC=C3)CCO2)CC12CCCCC2	REAL300004935912	1	58	0.0	-57.62	412.22	11.21	-46.41
O=C([O-])C1CN(C(=O)C2C[N@@H+](CC3=CC=CC=C3)CCO2)CC12CCCCC2	REAL300004935912	1	58	0.0	-75.64	412.41	11.22	-64.42
C[N@H+](CC(=O)N1CC(C(=O)[O-])C2(C1)CCCCC2)C1CCC1	REAL300004935943	0	50	0.0	-56.86	355.18	9.51	-47.35
C[N@@H+](CC(=O)N1CC(C(=O)[O-])C2(C1)CCCCC2)C1CCC1	REAL300004935943	1	50	0.0	-56.82	355.17	9.51	-47.31
CC(C(=O)N1CC(C(=O)[O-])C2(C1)CCCCC2)[NH+]1CCSCC1	REAL300004935967	1	51	0.0	-57.95	359.59	9.19	-48.76
C[N@H+](CC(=O)N1CC(C(=O)[O-])C2(C1)CCCCC2)CC(C)(C)C	REAL300004935973	0	55	0.0	-58.14	376.91	9.95	-48.19
C[N@@H+](CC(=O)N1CC(C(=O)[O-])C2(C1)CCCCC2)CC(C)(C)C	REAL300004935973	1	55	0.0	-57.82	378.88	10.10	-47.72
C[N@H+](CCC1=CC=CC=C1)CC(=O)N1CC(C(=O)[O-])C2(C1)CCCCC2	REAL300004935975	0	56	0.0	-62.81	408.23	11.98	-50.83
C[N@@H+](CCC1=CC=CC=C1)CC(=O)N1CC(C(=O)[O-])C2(C1)CCCCC2	REAL300004935975	1	56	0.0	-62.90	408.20	11.97	-50.93
COCCOCC[N@H+](C)CCC(=O)N1CC(C(=O)[O-])C2(C1)CCCCC2	REAL300004935976	0	60	0.0	-63.42	437.18	8.16	-55.26
COCCOCC[N@@H+](C)CCC(=O)N1CC(C(=O)[O-])C2(C1)CCCCC2	REAL300004935976	1	60	0.0	-64.22	437.22	8.20	-56.02
C[N@@H+]1CCCC(O)(CC(=O)N2CC(C(=O)[O-])C3(C2)CCCCC3)C1	REAL300004935981	0	54	0.0	-62.75	376.42	8.02	-54.73
C[N@H+]1CCCC(O)(CC(=O)N2CC(C(=O)[O-])C3(C2)CCCCC3)C1	REAL300004935981	1	54	0.0	-63.59	366.79	7.82	-55.77
O=C([O-])C1CN(C(=O)C2CCCC[N@@H+]2CC2=CC=NC=C2)CC12CCCCC2	REAL300004936002	1	59	0.0	-57.75	412.88	10.60	-47.15
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CC(C(=O)N1CC(C(=O)[O-])C2(C1)CCCCC2)[N@H+]1CCC2=CC=CC=C2C1	REAL300004936077	1	57	0.0	-57.61	401.68	11.85	-45.76
CCC(CC)C(C(=O)N1CC(C(=O)[O-])C2(C1)CCCCC2)[NH+]1CCOCC1	REAL300004936094	1	63	0.0	-53.57	409.97	9.84	-43.73
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C[NH+](C)CCN1N=CC=C1C(=O)N1CC(C(=O)[O-])C2(C1)CCCCC2	REAL300004936116	0	53	0.0	-63.36	384.25	8.68	-54.68
C[C@@H]1[C@H](C(=O)N2CC(C(=O)[O-])C3(C2)CCCCC3)CC[N@@H+]1C	REAL300004936122	0	50	0.0	-62.16	345.00	8.89	-53.27
C[C@@H]1[C@H](C(=O)N2CC(C(=O)[O-])C3(C2)CCCCC3)CC[N@H+]1C	REAL300004936122	1	50	0.0	-61.71	350.99	8.79	-52.92
CCC1=[NH+]C=CN1C(C)CC(=O)N1CC(C(=O)[O-])C2(C1)CCCCC2	REAL300004936124	1	54	0.0	-56.68	394.97	10.76	-45.92
CC[C@@H]1[C@@H](C(=O)N2CC(C(=O)[O-])C3(C2)CCCCC3)CC[N@@H+]1C	REAL300004936127	0	53	0.0	-62.80	362.38	9.06	-53.74
CC[C@@H]1[C@@H](C(=O)N2CC(C(=O)[O-])C3(C2)CCCCC3)CC[N@H+]1C	REAL300004936127	1	53	0.0	-60.09	364.27	9.51	-50.58
C[N@@H+]1CCCC1C1=CC(C(=O)N2CC(C(=O)[O-])C3(C2)CCCCC3)=NN1	REAL300004936130	1	54	0.0	-72.83	391.55	8.83	-64.00
C[N@H+]1CCCC1C1=CC(C(=O)N2CC(C(=O)[O-])C3(C2)CCCCC3)=NN1	REAL300004936130	1	54	0.0	-72.74	384.38	8.24	-64.50
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CC1C[N@H+](C)CC(C(=O)N2CC(C(=O)[O-])C3(C2)CCCCC3)O1	REAL300004936139	1	51	0.0	-56.63	356.69	8.36	-48.27
CC1C[N@@H+](C)CC(C(=O)N2CC(C(=O)[O-])C3(C2)CCCCC3)O1	REAL300004936139	1	51	0.0	-73.64	356.25	8.35	-65.29
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CC1CC[NH+](CC(=O)N2CC(C(=O)[O-])C3(C2)CCCCC3)CC1	REAL300004936166	0	53	0.0	-58.24	371.59	10.00	-48.24
CC[N@@H+]1CCOC(C(=O)N2CC(C(=O)[O-])C3(C2)CCCCC3)C1	REAL300004936179	1	51	0.0	-55.32	353.25	8.26	-47.06
CC[N@H+]1CCOC(C(=O)N2CC(C(=O)[O-])C3(C2)CCCCC3)C1	REAL300004936179	1	51	0.0	-53.27	351.70	8.22	-45.05
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CC(C)(C[NH+]1CCOCC1)C(=O)N1CC(C(=O)[O-])C2(C1)CCCCC2	REAL300004936248	0	57	0.0	-60.73	380.70	8.12	-52.61
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C[NH+]1CCN(CC2=CC=CC(C(=O)N3CC(C(=O)[O-])C4(C3)CCCCC4)=C2)CC1	REAL300004936257	0	62	0.0	-81.23	443.53	10.05	-71.18
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CN1CC[NH+](CC2=CC=C(C(=O)N3CC(C(=O)[O-])C4(C3)CCCCC4)C=C2)CC1	REAL300004936258	1	62	0.0	-70.29	443.05	9.94	-60.35
CC(C)[NH+]1CCC(C(=O)N2CC(C(=O)[O-])C3(C2)CCCCC3)CC1	REAL300004936267	0	56	0.0	-61.29	384.06	10.11	-51.18
O=C([O-])C1CN(C(=O)C23CC[NH+](CC2)C3)CC12CCCCC2	REAL300004936348	0	48	0.0	-62.62	331.96	7.74	-54.88
O=C([O-])C1CN(C(=O)C23CC[N@H+](C2)CCC3)CC12CCCCC2	REAL300004936358	0	51	0.0	-59.33	339.84	8.31	-51.02
O=C([O-])C1CN(C(=O)C23CC[N@@H+](C2)CCC3)CC12CCCCC2	REAL300004936358	1	51	0.0	-83.52	333.48	8.04	-75.48
CC1CCC(C)[NH+]1CC(=O)N1CC(C(=O)[O-])C2(C1)CCCCC2	REAL300004936407	0	53	0.0	-54.70	365.64	9.51	-45.19
C[NH+](C)CC1=CC=CC(C(=O)N2CC(C(=O)[O-])C3(C2)CCCCC3)=C1	REAL300004936408	0	53	0.0	-70.41	384.04	10.64	-59.77
O=C([O-])C1CN(C(=O)C2CCC[N@H+](CC3=CC=CC=C3)C2)CC12CCCCC2	REAL300004936409	0	60	0.0	-55.65	418.58	12.42	-43.23
O=C([O-])C1CN(C(=O)C2CCC[N@@H+](CC3=CC=CC=C3)C2)CC12CCCCC2	REAL300004936409	1	60	0.0	-57.64	420.17	12.48	-45.16
C[NH+](C)C1(C(=O)N2CC(C(=O)[O-])C3(C2)CCCCC3)CCC1	REAL300004936449	0	50	0.0	-53.08	339.04	8.65	-44.43
C#CC[NH+]1CCC(C(=O)N2CC(C(=O)[O-])C3(C2)CCCCC3)CC1	REAL300004936482	0	52	0.0	-65.87	374.92	10.12	-55.75
CCC[N@@H+]1CCCCC1C(=O)N1CC(C(=O)[O-])C2(C1)CCCCC2	REAL300004936484	0	56	0.0	-53.11	378.88	10.14	-42.97
CCC[N@H+]1CCCCC1C(=O)N1CC(C(=O)[O-])C2(C1)CCCCC2	REAL300004936484	1	56	0.0	-54.89	380.49	10.21	-44.68
C[NH+](C)CC1=CC=CC=C1C(=O)N1CC(C(=O)[O-])C2(C1)CCCCC2	REAL300004936485	0	53	0.0	-65.12	380.07	10.60	-54.52
CC[NH+]1CCN(CCC(=O)N2CC(C(=O)[O-])C3(C2)CCCCC3)CC1	REAL300004936487	0	58	0.0	-64.46	407.12	8.18	-56.28
CCN1CC[NH+](CCC(=O)N2CC(C(=O)[O-])C3(C2)CCCCC3)CC1	REAL300004936487	1	58	0.0	-62.40	407.70	8.23	-54.17
CC(C)C(C(=O)N1CC(C(=O)[O-])C2(C1)CCCCC2)[NH+]1CCCCC1	REAL300004936489	0	59	0.0	-53.92	385.63	10.99	-42.93
C[NH+](C)C(C(=O)N1CC(C(=O)[O-])C2(C1)CCCCC2)C1=CC=CC=C1	REAL300004936490	1	53	0.0	-56.88	378.96	10.81	-46.07
O=C([O-])C1CN(C(=O)C2(O)CC[N@H+](CC3=CC=CC=C3)C2)CC12CCCCC2	REAL300004936494	0	58	0.0	-73.31	415.81	9.02	-64.29
O=C([O-])C1CN(C(=O)C2(O)CC[N@@H+](CC3=CC=CC=C3)C2)CC12CCCCC2	REAL300004936494	1	58	0.0	-60.93	420.96	8.90	-52.03
CC(C)C1=[NH+]C=CN1CCC(=O)N1CC(C(=O)[O-])C2(C1)CCCCC2	REAL300004936500	1	54	0.0	-56.53	394.46	10.70	-45.83
C[NH+](C)CC1=C(C(=O)N2CC(C(=O)[O-])C3(C2)CCCCC3)OC2=CC=CC=C21	REAL300004936501	0	56	0.0	-67.19	405.02	11.41	-55.78
O=C([O-])C1CN(C(=O)C2CCC[N@@H+]2C2CCCC2)CC12CCCCC2	REAL300004936506	0	57	0.0	-54.70	387.68	10.79	-43.91
O=C([O-])C1CN(C(=O)C2CCC[N@H+]2C2CCCC2)CC12CCCCC2	REAL300004936506	1	57	0.0	-54.95	384.95	11.12	-43.83
CC[N@H+](CC(=O)N1CC(C(=O)[O-])C2(C1)CCCCC2)C1CC1	REAL300004936508	0	50	0.0	-55.24	357.68	9.57	-45.67
CC[N@@H+](CC(=O)N1CC(C(=O)[O-])C2(C1)CCCCC2)C1CC1	REAL300004936508	1	50	0.0	-56.26	355.64	9.56	-46.70
CC(C)C(C(=O)N1CC(C(=O)[O-])C2(C1)CCCCC2)[NH+]1CC(C)OC(C)C1	REAL300004936537	1	63	0.0	-53.85	420.86	10.20	-43.65
CC(C(=O)N1CC(C(=O)[O-])C2(C1)CCCCC2)[NH+]1CCCCCC1	REAL300004936538	0	56	0.0	-54.27	377.62	9.87	-44.40
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C[N@H+]1CCC2=C(C1)C1=CC(C(=O)N3CC(C(=O)[O-])C4(C3)CCCCC4)=CC=C1N2	REAL300004936580	1	58	0.0	-66.80	419.98	11.02	-55.78
CC[NH+](CC)CC1=CC=C(C(=O)N2CC(C(=O)[O-])C3(C2)CCCCC3)O1	REAL300004936631	0	56	0.0	-61.89	406.02	10.75	-51.14
O=C([O-])C1CN(C(=O)CCCC[NH+]2CCCC2)CC12CCCCC2	REAL300004936632	0	56	0.0	-64.79	400.42	10.89	-53.90
CC1=CC=C(N2CCC(C(=O)N3CC(C(=O)[O-])C4(C3)CCCCC4)CC2)[NH+]=C1	REAL300004936634	1	59	0.0	-61.22	423.26	10.51	-50.71
C[N@H+](CC(=O)N1CC(C(=O)[O-])C2(C1)CCCCC2)CC1=CC=CC=C1	REAL300004936635	1	53	0.0	-61.62	385.74	11.12	-50.50
C[N@@H+](CC(=O)N1CC(C(=O)[O-])C2(C1)CCCCC2)CC1=CC=CC=C1	REAL300004936635	1	53	0.0	-61.65	385.76	11.11	-50.54
CC(C)[C@@H](C(=O)N1CC(C(=O)[O-])C2(C1)CCCCC2)[NH+](C)C	REAL300004936646	0	52	0.0	-56.97	351.23	9.23	-47.74
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CC1C[N@H+](CC2=CC=CC=C2)CC1C(=O)N1CC(C(=O)[O-])C2(C1)CCCCC2	REAL300004936698	0	60	0.0	-63.34	430.78	12.44	-50.90
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CC(C)[N@@H+]1CCCC1C(=O)N1CC(C(=O)[O-])C2(C1)CCCCC2	REAL300004936714	0	53	0.0	-52.21	357.38	9.78	-42.43
CC(C)[N@H+]1CCCC1C(=O)N1CC(C(=O)[O-])C2(C1)CCCCC2	REAL300004936714	1	53	0.0	-54.08	359.01	9.76	-44.32
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O=C([O-])C1CN(C(=O)C2=CC=C(C[NH+]3CCCCC3)O2)CC12CCCCC2	REAL300004936745	0	57	0.0	-63.51	410.91	11.17	-52.34
CCC[N@@H+]1CCCC(C(=O)N2CC(C(=O)[O-])C3(C2)CCCCC3)C1	REAL300004936939	0	56	0.0	-55.93	381.12	10.40	-45.53
CCC[N@H+]1CCCC(C(=O)N2CC(C(=O)[O-])C3(C2)CCCCC3)C1	REAL300004936939	1	56	0.0	-60.97	393.03	10.47	-50.50
CC(C)C[N@@H+]1CCCC1C(=O)N1CC(C(=O)[O-])C2(C1)CCCCC2	REAL300004936971	0	56	0.0	-55.74	386.29	10.15	-45.59
CC(C)C[N@H+]1CCCC1C(=O)N1CC(C(=O)[O-])C2(C1)CCCCC2	REAL300004936971	1	56	0.0	-55.12	389.57	10.44	-44.68
O=C([O-])C1CN(C(=O)C[NH+]2CCC(CO)CC2)CC12CCCCC2	REAL300004936972	0	54	0.0	-59.64	382.45	6.71	-52.93
O=C([O-])C1CN(C(=O)[C@]23CC[C@H]2C[N@H+](CC2=CC=CC=C2)C3)CC12CCCCC2	REAL300004937079	0	61	0.0	-59.21	434.45	12.78	-46.43
O=C([O-])C1CN(C(=O)[C@]23CC[C@H]2C[N@@H+](CC2=CC=CC=C2)C3)CC12CCCCC2	REAL300004937079	1	61	0.0	-60.24	434.57	12.74	-47.50
CC(C)[N@@H+]1CCCC(C(=O)N2CC(C(=O)[O-])C3(C2)CCCCC3)C1	REAL300004937210	0	56	0.0	-56.41	377.91	10.23	-46.18
CC(C)[N@H+]1CCCC(C(=O)N2CC(C(=O)[O-])C3(C2)CCCCC3)C1	REAL300004937210	1	56	0.0	-59.63	388.14	10.25	-49.38
C[N@@H+]1CC(C(=O)N2CC(C(=O)[O-])C3(C2)CCCCC3)C(C(F)(F)F)C1	REAL300004937211	0	50	0.0	-64.48	370.54	9.13	-55.35
C[N@H+]1CC(C(=O)N2CC(C(=O)[O-])C3(C2)CCCCC3)C(C(F)(F)F)C1	REAL300004937211	1	50	0.0	-64.52	370.52	9.14	-55.38
CC1=C(C)[NH+]=C(CCC(=O)N2CC(C(=O)[O-])C3(C2)CCCCC3)N1	REAL300004937237	1	51	0.0	-57.14	380.20	8.87	-48.27
C[NH+](C)CCC1=CC=CC(C(=O)N2CC(C(=O)[O-])C3(C2)CCCCC3)=C1	REAL300004937734	0	56	0.0	-72.66	405.91	11.43	-61.23
C[NH+](C)CCOC1=CC=C(C(=O)N2CC(C(=O)[O-])C3(C2)CCCCC3)C=C1	REAL300004937741	0	57	0.0	-69.38	414.26	10.43	-58.95
O=C([O-])C1CN(C(=O)CC2CC[NH+](CC3=CC=CC=C3)CC2)CC12CCCCC2	REAL300004937838	0	63	0.0	-67.35	448.73	13.51	-53.84
C[NH+](C)[C@H]1C[C@H](C(=O)N2CC(C(=O)[O-])C3(C2)CCCCC3)C1	REAL300004937884	0	50	0.0	-64.71	358.44	9.26	-55.45
C[NH+](C)[C@H]1CC[C@@H](C(=O)N2CC(C(=O)[O-])C3(C2)CCCCC3)CC1	REAL300004937888	0	56	0.0	-60.53	377.41	9.94	-50.59
CC1=[NH+]C=C2C=CC(C(=O)N3CC(C(=O)[O-])C4(C3)CCCCC4)=CN21	REAL300004937892	0	48	0.0	-57.90	365.36	10.70	-47.20
CC(C)C[N@@H+]1CCCC(C(=O)N2CC(C(=O)[O-])C3(C2)CCCCC3)C1	REAL300004937958	0	59	0.0	-56.72	399.60	10.96	-45.76
CC(C)C[N@H+]1CCCC(C(=O)N2CC(C(=O)[O-])C3(C2)CCCCC3)C1	REAL300004937958	1	59	0.0	-59.35	404.55	10.91	-48.44
CC[N@@H+]1CCCC(C(=O)N2CC(C(=O)[O-])C3(C2)CCCCC3)C1	REAL300004937959	0	53	0.0	-61.03	371.41	9.72	-51.31
CC[N@H+]1CCCC(C(=O)N2CC(C(=O)[O-])C3(C2)CCCCC3)C1	REAL300004937959	1	53	0.0	-57.41	361.25	9.71	-47.70
C[N@@H+]1CCCC(C(=O)N2CC(C(=O)[O-])C3(C2)CCCCC3)C1	REAL300004937963	0	50	0.0	-63.59	349.73	8.91	-54.68
C[N@H+]1CCCC(C(=O)N2CC(C(=O)[O-])C3(C2)CCCCC3)C1	REAL300004937963	1	50	0.0	-67.60	343.98	9.09	-58.51
C[NH+](C)CC1=CC=C(C(=O)N2CC(C(=O)[O-])C3(C2)CCCCC3)O1	REAL300004937965	1	50	0.0	-65.04	369.31	9.30	-55.74
C[N@@H+]1CCCC(C(C)(C)C(=O)N2CC(C(=O)[O-])C3(C2)CCCCC3)C1	REAL300004937971	0	59	0.0	-64.05	393.06	10.05	-54.00
C[N@H+]1CCCC(C(C)(C)C(=O)N2CC(C(=O)[O-])C3(C2)CCCCC3)C1	REAL300004937971	1	59	0.0	-66.34	393.98	10.08	-56.26
O=C([O-])C1CN(C(=O)C23CC(C2)C[N@H+]3C2CC2)CC12CCCCC2	REAL300004937974	1	52	0.0	-52.85	362.68	10.22	-42.63
O=C([O-])C1CCC[N@H+](CC(=O)NCC[C@@H]2C[C@H]2CC2=CC=CC=C2)C1	REAL300004938057	0	53	0.0	-49.28	413.13	11.22	-38.06
O=C([O-])C1CCC[N@@H+](CC(=O)NCC[C@@H]2C[C@H]2CC2=CC=CC=C2)C1	REAL300004938057	1	53	0.0	-48.54	411.94	11.18	-37.36
CN(C)C1=NOC(C2CCN(C(=O)C[N@@H+]3CCCC(C(=O)[O-])C3)CC2)=N1	REAL300004938188	0	53	0.0	-54.42	402.74	9.05	-45.37
CN(C)C1=NOC(C2CCN(C(=O)C[N@H+]3CCCC(C(=O)[O-])C3)CC2)=N1	REAL300004938188	1	53	0.0	-51.47	396.01	8.41	-43.06
CC(C)(C)C1(O)CCN(C(=O)C[N@@H+]2CCCC(C(=O)[O-])C2)CC1	REAL300004938306	0	53	0.0	-48.19	366.41	6.64	-41.55
CC(C)(C)C1(O)CCN(C(=O)C[N@H+]2CCCC(C(=O)[O-])C2)CC1	REAL300004938306	1	53	0.0	-44.95	358.91	6.17	-38.78
CC1=CC(NC(=O)C[N@@H+]2CCCC(C(=O)[O-])C2)=CC(S(N)(=O)=O)=C1	REAL300004938426	1	45	0.0	-55.50	359.58	2.48	-53.02
CC1=CC(NC(=O)C[N@H+]2CCCC(C(=O)[O-])C2)=CC(S(N)(=O)=O)=C1	REAL300004938426	1	45	0.0	-55.83	360.37	2.93	-52.90
CC1=CC=C(C2CCCC2NC(=O)C[N@@H+]2CCCC(C(=O)[O-])C2)C=C1	REAL300004938558	0	53	0.0	-48.12	398.21	10.66	-37.46
CC1=CC=C(C2CCCC2NC(=O)C[N@H+]2CCCC(C(=O)[O-])C2)C=C1	REAL300004938558	1	53	0.0	-48.02	388.25	11.25	-36.77
O=C([O-])C1CCC[N@H+](CC(=O)NCC2=CC(F)=CC(Br)=C2)C1	REAL300004938688	0	40	0.0	-50.20	344.41	8.11	-42.09
O=C([O-])C1CCC[N@@H+](CC(=O)NCC2=CC(F)=CC(Br)=C2)C1	REAL300004938688	1	40	0.0	-48.00	338.20	8.09	-39.91
CC(C)CC1(C(=O)[O-])CCN(C(=O)C2CC[NH+](CC3=CC=CC=C3)CC2)CC1	REAL300004939790	0	62	0.0	-78.36	433.37	12.67	-65.69
CC(C)CC1(C(=O)[O-])CCN(C(=O)C2CCC[N@@H+]2CC2=CC=CC=C2)CC1	REAL300004940408	0	59	0.0	-66.93	411.48	11.73	-55.20
CC(C)CC1(C(=O)[O-])CCN(C(=O)C2CCC[N@H+]2CC2=CC=CC=C2)CC1	REAL300004940408	1	59	0.0	-62.88	410.15	11.69	-51.19
CC(C)CC1(C(=O)[O-])CCN(C(=O)C2CC[NH+](C3CC3)CC2)CC1	REAL300004941274	0	56	0.0	-72.22	379.87	10.24	-61.98
CC(C)CC1(C(=O)[O-])CCN(C(=O)C2CCC[N@@H+]2C2CC2)CC1	REAL300004941298	0	53	0.0	-62.56	369.01	9.93	-52.63
CC(C)CC1(C(=O)[O-])CCN(C(=O)C2CCC[N@H+]2C2CC2)CC1	REAL300004941298	1	53	0.0	-65.44	363.59	9.77	-55.67
CC1=[NH+]C=C2CCC(C(=O)N3CCC(CC(C)C)(C(=O)[O-])CC3)CN12	REAL300004941304	1	54	0.0	-63.56	378.23	10.07	-53.49
CC(C)CC1(C(=O)[O-])CCN(C(=O)C(C[NH+]2CCCC2)C2=CC=CC=C2)CC1	REAL300004941305	0	62	0.0	-75.02	428.42	13.08	-61.94
CC(C)CC1(C(=O)[O-])CCN(C(=O)C2CCCC[N@@H+]2C)CC1	REAL300004941384	0	52	0.0	-67.07	355.13	9.15	-57.92
CC(C)CC1(C(=O)[O-])CCN(C(=O)C2CCCC[N@H+]2C)CC1	REAL300004941384	1	52	0.0	-60.73	353.42	9.13	-51.60
CC(C)CC1(C(=O)[O-])CCN(C(=O)C(C)N2CC[NH+](C)CC2)CC1	REAL300004941385	1	57	0.0	-72.51	383.77	7.31	-65.20
CC(C)CC1(C(=O)[O-])CCN(C(=O)[C@@H]2CCCC[N@@H+]2C)CC1	REAL300004941425	0	52	0.0	-65.62	344.00	8.67	-56.95
CC(C)CC1(C(=O)[O-])CCN(C(=O)[C@@H]2CCCC[N@H+]2C)CC1	REAL300004941425	1	52	0.0	-66.68	354.45	9.16	-57.52
CC(C)CC1(C(=O)[O-])CCN(C(=O)C2CC[NH+](C)CC2)CC1	REAL300004941510	0	52	0.0	-77.36	352.40	8.91	-68.45
CC(C)CC1(C(=O)[O-])CCN(C(=O)CC[N@H+](C)C2CCCCC2)CC1	REAL300004941569	0	61	0.0	-72.54	412.59	11.24	-61.30
CC(C)CC1(C(=O)[O-])CCN(C(=O)CC[N@@H+](C)C2CCCCC2)CC1	REAL300004941569	1	61	0.0	-71.82	412.76	11.26	-60.56
CC(C)CC1(C(=O)[O-])CCN(C(=O)C2CCC[N@@H+]2CC2=CC=C(F)C=C2)CC1	REAL300004941584	1	59	0.0	-64.08	416.39	11.80	-52.28
CC(C)CC1(C(=O)[O-])CCN(C(=O)C2CCC[N@H+]2CC2=CC=C(F)C=C2)CC1	REAL300004941584	1	59	0.0	-71.33	424.48	12.25	-59.08
CC(C)CC1(C(=O)[O-])CCN(C(=O)C2=CC=C(NC3=CC=[NH+]C=C3)C=C2)CC1	REAL300004941640	0	55	0.0	-72.78	399.90	9.89	-62.89
CC(C)CC1(C(=O)[O-])CCN(C(=O)C2CCCC[N@@H+]2C2CCCC2)CC1	REAL300004941663	0	62	0.0	-62.46	402.81	11.15	-51.31
CC(C)CC1(C(=O)[O-])CCN(C(=O)C2CCCC[N@H+]2C2CCCC2)CC1	REAL300004941663	1	62	0.0	-62.93	410.11	11.41	-51.52
CC(C)CC1(C(=O)[O-])CCN(C(=O)C2CCC([NH+]3CCOCC3)CC2)CC1	REAL300004941664	0	63	0.0	-72.64	415.77	9.52	-63.12
CC1=[NH+]C=CN1CCCC(=O)N1CCC(CC(C)C)(C(=O)[O-])CC1	REAL300004941697	1	53	0.0	-68.54	385.13	10.57	-57.97
CC(C)CC1(C(=O)[O-])CCN(C(=O)CCCC[NH+]2CCOCC2)CC1	REAL300004941698	1	59	0.0	-75.73	412.45	9.24	-66.49
CC[N@H+](CC1=CC=C(C(=O)N2CCC(CC(C)C)(C(=O)[O-])CC2)C=C1)C(C)C	REAL300004941701	0	64	0.0	-74.09	437.08	12.33	-61.76
CC[N@@H+](CC1=CC=C(C(=O)N2CCC(CC(C)C)(C(=O)[O-])CC2)C=C1)C(C)C	REAL300004941701	1	64	0.0	-73.96	428.86	11.93	-62.03
CC(C)CC1(C(=O)[O-])CCN(C(=O)C2CC[N@H+](CC3=CC=CC=C3)C2)CC1	REAL300004941751	0	59	0.0	-70.92	414.59	11.89	-59.03
CC(C)CC1(C(=O)[O-])CCN(C(=O)C2CC[N@@H+](CC3=CC=CC=C3)C2)CC1	REAL300004941751	1	59	0.0	-74.78	418.82	12.01	-62.77
CC(C)CC1(C(=O)[O-])CCN(C(=O)C2CC[NH+](C3CCSC3)CC2)CC1	REAL300004941752	0	60	0.0	-79.67	416.41	11.38	-68.29
CC(C)CC1(C(=O)[O-])CCN(C(=O)CC2([NH+]3CCOCC3)CCCC2)CC1	REAL300004941777	0	63	0.0	-71.58	410.95	9.53	-62.05
CCC(C(=O)N1CCC(CC(C)C)(C(=O)[O-])CC1)[NH+](CC)CC	REAL300004941781	0	57	0.0	-63.23	375.69	9.80	-53.43
CC(C)CC1(C(=O)[O-])CCN(C(=O)C(C)[N@H+](C)CC2=CC=CC=C2)CC1	REAL300004941783	0	58	0.0	-70.66	405.75	11.51	-59.15
CC(C)CC1(C(=O)[O-])CCN(C(=O)C(C)[N@@H+](C)CC2=CC=CC=C2)CC1	REAL300004941783	1	58	0.0	-70.16	402.18	11.35	-58.81
CC(C)CC1(C(=O)[O-])CCN(C(=O)C2=CC=C(C[NH+](C)C)N=C2)CC1	REAL300004941815	0	54	0.0	-75.84	386.26	9.29	-66.55
CCC[NH+](CCC)CCCC(=O)N1CCC(CC(C)C)(C(=O)[O-])CC1	REAL300004941824	0	63	0.0	-72.10	432.65	11.60	-60.50
CC[N@H+](C)C(C(=O)N1CCC(CC(C)C)(C(=O)[O-])CC1)C1=CC=CC=C1	REAL300004941825	0	58	0.0	-59.48	400.11	11.51	-47.97
CC[N@@H+](C)C(C(=O)N1CCC(CC(C)C)(C(=O)[O-])CC1)C1=CC=CC=C1	REAL300004941825	1	58	0.0	-66.43	403.82	11.52	-54.91
CC(C)CC1(C(=O)[O-])CCN(C(=O)C2C[N@H+](C)CCO2)CC1	REAL300004941827	1	50	0.0	-75.62	342.80	7.69	-67.93
CC(C)CC1(C(=O)[O-])CCN(C(=O)C2C[N@@H+](C)CCO2)CC1	REAL300004941827	1	50	0.0	-76.32	339.95	7.67	-68.65
CC[NH+](CC)C(C(=O)N1CCC(CC(C)C)(C(=O)[O-])CC1)C1=CC=CC=C1	REAL300004941830	0	61	0.0	-66.79	409.82	11.89	-54.90
CC(C)CC1(C(=O)[O-])CCN(C(=O)CN2C=C[NH+]=C2C(C)C)CC1	REAL300004941839	1	53	0.0	-64.01	379.91	10.35	-53.66
CC(C)CC1(C(=O)[O-])CCN(C(=O)C(C2=CC=C(Cl)C=C2)[NH+](C)C)CC1	REAL300004941844	1	55	0.0	-70.71	403.77	11.45	-59.26
CC(C)CC1(C(=O)[O-])CCN(C(=O)C2=CC=C(C[NH+]3CCCC3)C=C2)CC1	REAL300004941857	0	59	0.0	-77.09	414.02	11.89	-65.20
CC(C)CC1(C(=O)[O-])CCN(C(=O)C2=CC=CC(C[NH+]3CCCCC3)=C2)CC1	REAL300004941865	0	62	0.0	-72.42	432.30	12.62	-59.80
CCC(C(=O)N1CCC(CC(C)C)(C(=O)[O-])CC1)[N@@H+]1CCOC(CC)C1	REAL300004941867	1	62	0.0	-63.88	419.58	9.64	-54.24
CCC(C(=O)N1CCC(CC(C)C)(C(=O)[O-])CC1)[N@H+]1CCOC(CC)C1	REAL300004941867	1	62	0.0	-66.76	420.62	9.76	-57.00
CC(C)CC1(C(=O)[O-])CCN(C(=O)C2(C[NH+](C)C)CC2)CC1	REAL300004941870	0	52	0.0	-56.68	360.95	9.27	-47.41
CC(C)CC1(C(=O)[O-])CCN(C(=O)CCCC[NH+](C)C)CC1	REAL300004941879	0	54	0.0	-74.14	379.72	9.79	-64.35
CC(C)CC1(C(=O)[O-])CCN(C(=O)C(C(C)C)[NH+](C)C)CC1	REAL300004941888	0	54	0.0	-65.36	356.66	9.38	-55.98
CC(C)CC1(C(=O)[O-])CCN(C(=O)C2CCCC[N@@H+]2CC2=CC=CC=C2)CC1	REAL300004941901	0	62	0.0	-65.76	432.02	12.77	-52.99
CC(C)CC1(C(=O)[O-])CCN(C(=O)C2CCCC[N@H+]2CC2=CC=CC=C2)CC1	REAL300004941901	1	62	0.0	-66.39	430.96	12.70	-53.69
CC1=C(C(=O)N2CCC(CC(C)C)(C(=O)[O-])CC2)C=NN1C1=CC=[NH+]C=C1	REAL300004941903	1	53	0.0	-79.41	384.28	9.11	-70.30
CC(C)CC1(C(=O)[O-])CCN(C(=O)C2=CC=C(C[NH+]3CCCCC3)C=C2)CC1	REAL300004941911	0	62	0.0	-77.14	430.76	12.60	-64.54
CC(C)CC1(C(=O)[O-])CCN(C(=O)C2=NOC(C[NH+]3CCCC3)=C2)CC1	REAL300004941925	1	55	0.0	-79.07	391.19	9.82	-69.25
CC(C)CC1(C(=O)[O-])CCN(C(=O)C2=CC=C(CC[NH+](C)C)C=C2)CC1	REAL300004941926	0	58	0.0	-79.41	411.70	11.59	-67.82
CNC1=[NH+]C(C)=CC=C1C(=O)N1CCC(CC(C)C)(C(=O)[O-])CC1	REAL300004941937	1	51	0.0	-62.62	365.86	8.25	-54.37
CC(C)CC1(C(=O)[O-])CCN(C(=O)C2C[N@H+](CC3=CC=CC=C3)CCO2)CC1	REAL300004941939	1	60	0.0	-78.43	417.82	11.28	-67.15
CC(C)CC1(C(=O)[O-])CCN(C(=O)C2C[N@@H+](CC3=CC=CC=C3)CCO2)CC1	REAL300004941939	1	60	0.0	-80.47	417.07	11.21	-69.26
CC(C)CC1(C(=O)[O-])CCN(C(=O)C[N@H+](C)C2CCC2)CC1	REAL300004941970	0	52	0.0	-67.09	360.43	9.60	-57.49
CC(C)CC1(C(=O)[O-])CCN(C(=O)C[N@@H+](C)C2CCC2)CC1	REAL300004941970	1	52	0.0	-66.01	355.80	9.38	-56.63
CC(C)CC1(C(=O)[O-])CCN(C(=O)C(C)[NH+]2CCSCC2)CC1	REAL300004941992	1	53	0.0	-69.53	370.10	9.51	-60.02
CC(C)CC1(C(=O)[O-])CCN(C(=O)C[N@H+](C)CC(C)(C)C)CC1	REAL300004941997	0	57	0.0	-68.47	384.20	10.18	-58.29
CC(C)CC1(C(=O)[O-])CCN(C(=O)C[N@@H+](C)CC(C)(C)C)CC1	REAL300004941997	1	57	0.0	-68.31	381.66	10.05	-58.26
CC(C)CC1(C(=O)[O-])CCN(C(=O)C[N@H+](C)CCC2=CC=CC=C2)CC1	REAL300004941999	0	58	0.0	-72.81	413.29	12.04	-60.77
CC(C)CC1(C(=O)[O-])CCN(C(=O)C[N@@H+](C)CCC2=CC=CC=C2)CC1	REAL300004941999	1	58	0.0	-72.72	409.84	11.85	-60.87
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CC(C)CC1(C(=O)[O-])CCN(C(=O)C2CCCC[N@@H+]2CC2=CC=NC=C2)CC1	REAL300004942023	1	61	0.0	-67.84	427.94	11.01	-56.83
CC(C)CC1(C(=O)[O-])CCN(C(=O)C2CCCC[N@H+]2CC2=CC=NC=C2)CC1	REAL300004942023	1	61	0.0	-65.44	426.21	10.96	-54.48
CC(C)CC1(C(=O)[O-])CCN(C(=O)C2CCCC[N@@H+]2CC2=CC=CN=C2)CC1	REAL300004942024	1	61	0.0	-68.11	425.91	10.93	-57.18
CC(C)CC1(C(=O)[O-])CCN(C(=O)C2CCCC[N@H+]2CC2=CC=CN=C2)CC1	REAL300004942024	1	61	0.0	-68.68	414.94	10.41	-58.27
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CC(C)CC1(C(=O)[O-])CCN(C(=O)C23CCC[NH+]2CCC3)CC1	REAL300004942036	0	53	0.0	-63.62	350.79	8.87	-54.75
CC(C)CC1(C(=O)[O-])CCN(C(=O)C2=CC3=C[NH+]=CN3C=C2)CC1	REAL300004942044	1	47	0.0	-73.75	346.05	10.82	-62.93
CC(C)CC1(C(=O)[O-])CCN(C(=O)C[N@H+](C)C2CCSC2)CC1	REAL300004942057	0	53	0.0	-73.56	369.98	9.66	-63.90
CC(C)CC1(C(=O)[O-])CCN(C(=O)C[N@@H+](C)C2CCSC2)CC1	REAL300004942057	1	53	0.0	-72.17	373.69	9.85	-62.32
CC(C)CC1(C(=O)[O-])CCN(C(=O)CCN2CC[NH+](C(C)C)CC2)CC1	REAL300004942071	0	63	0.0	-70.05	426.05	8.65	-61.40
CC(C)CC1(C(=O)[O-])CCN(C(=O)CC[NH+]2CCN(C(C)C)CC2)CC1	REAL300004942071	1	63	0.0	-72.19	426.01	8.64	-63.55
CC(C)CC1(C(=O)[O-])CCN(C(=O)CCCN2CC[NH+](C(C)C)CC2)CC1	REAL300004942072	0	66	0.0	-69.72	451.21	9.63	-60.09
CC(C)CC1(C(=O)[O-])CCN(C(=O)CCC[NH+]2CCN(C(C)C)CC2)CC1	REAL300004942072	1	66	0.0	-72.88	450.60	9.60	-63.28
CC(C)CC1(C(=O)[O-])CCN(C(=O)C2CCCC3CCC[N@@H+]32)CC1	REAL300004942073	0	56	0.0	-62.00	379.59	10.35	-51.65
CC(C)CC1(C(=O)[O-])CCN(C(=O)C2CCCC3CCC[N@H+]32)CC1	REAL300004942073	1	56	0.0	-62.79	379.27	10.31	-52.48
CC(C)CC1(C(=O)[O-])CCN(C(=O)C2=CN(CC[NH+](C)C)N=C2)CC1	REAL300004942075	0	55	0.0	-77.21	396.59	8.83	-68.38
CC(C)CC1(C(=O)[O-])CCN(C(=O)C2CCC[N@H+](CC3=CC=CN=C3)C2)CC1	REAL300004942083	0	61	0.0	-72.56	419.99	11.04	-61.52
CC(C)CC1(C(=O)[O-])CCN(C(=O)C2CCC[N@@H+](CC3=CC=CN=C3)C2)CC1	REAL300004942083	1	61	0.0	-81.23	421.73	10.81	-70.42
CC(C)CC1(C(=O)[O-])CCN(C(=O)C(C)[N@@H+]2CCC3=CC=CC=C3C2)CC1	REAL300004942088	0	59	0.0	-65.50	409.20	11.92	-53.58
CC(C)CC1(C(=O)[O-])CCN(C(=O)C(C)[N@H+]2CCC3=CC=CC=C3C2)CC1	REAL300004942088	1	59	0.0	-67.53	410.29	11.99	-55.54
CCC(CC)C(C(=O)N1CCC(CC(C)C)(C(=O)[O-])CC1)[NH+]1CCOCC1	REAL300004942105	1	65	0.0	-60.29	419.10	9.48	-50.81
CCCC(C(=O)N1CCC(CC(C)C)(C(=O)[O-])CC1)[NH+](C)C	REAL300004942109	0	54	0.0	-65.76	365.58	9.41	-56.35
CC(C)CC1(C(=O)[O-])CCN(C(=O)CC2CC[N@H+](CC3=CC=CC=C3)C2)CC1	REAL300004942110	0	62	0.0	-75.47	436.49	12.78	-62.69
CC(C)CC1(C(=O)[O-])CCN(C(=O)CC2CC[N@@H+](CC3=CC=CC=C3)C2)CC1	REAL300004942110	1	62	0.0	-76.98	439.62	12.91	-64.07
CC(C)CC1(C(=O)[O-])CCN(C(=O)C2=NN(CC[NH+](C)C)C=C2)CC1	REAL300004942125	0	55	0.0	-85.11	394.35	9.37	-75.74
CC(C)CC1(C(=O)[O-])CCN(C(=O)C2=CC=NN2CC[NH+](C)C)CC1	REAL300004942126	0	55	0.0	-69.42	387.69	8.72	-60.70
CC(C)CC1(C(=O)[O-])CCN(C(=O)[C@@H]2CC[N@H+](C)[C@@H]2C)CC1	REAL300004942131	0	52	0.0	-68.96	346.63	8.75	-60.21
CC(C)CC1(C(=O)[O-])CCN(C(=O)[C@@H]2CC[N@@H+](C)[C@@H]2C)CC1	REAL300004942131	1	52	0.0	-75.07	356.54	8.81	-66.26
CCC1=[NH+]C=CN1C(C)CC(=O)N1CCC(CC(C)C)(C(=O)[O-])CC1	REAL300004942133	1	56	0.0	-65.25	400.32	10.88	-54.37
CC[C@@H]1[C@@H](C(=O)N2CCC(CC(C)C)(C(=O)[O-])CC2)CC[N@@H+]1C	REAL300004942136	0	55	0.0	-75.35	368.03	9.13	-66.22
CC[C@@H]1[C@@H](C(=O)N2CCC(CC(C)C)(C(=O)[O-])CC2)CC[N@H+]1C	REAL300004942136	1	55	0.0	-73.84	373.10	9.50	-64.34
CC(C)CC1(C(=O)[O-])CCN(C(=O)C2=NNC(C3CCC[N@@H+]3C)=C2)CC1	REAL300004942138	1	56	0.0	-77.90	388.71	8.42	-69.48
CC(C)CC1(C(=O)[O-])CCN(C(=O)C2=NNC(C3CCC[N@H+]3C)=C2)CC1	REAL300004942138	1	56	0.0	-76.41	387.21	8.27	-68.14
C#CC[N@H+]1CCC[C@H]1C(=O)N1CCC(CC(C)C)(C(=O)[O-])CC1	REAL300004942139	0	51	0.0	-66.64	358.17	9.31	-57.33
C#CC[N@@H+]1CCC[C@H]1C(=O)N1CCC(CC(C)C)(C(=O)[O-])CC1	REAL300004942139	1	51	0.0	-68.24	365.97	9.70	-58.54
CC(C)CC1(C(=O)[O-])CCN(C(=O)C2C[N@H+](C)CC(C)O2)CC1	REAL300004942146	1	53	0.0	-83.10	357.46	7.98	-75.12
CC(C)CC1(C(=O)[O-])CCN(C(=O)C2C[N@@H+](C)CC(C)O2)CC1	REAL300004942146	1	53	0.0	-80.42	361.55	8.57	-71.85
CC(C)CC1(C(=O)[O-])CCN(C(=O)C2CCC[N@@H+]2CC2=CC=CC=N2)CC1	REAL300004942152	1	58	0.0	-63.68	412.59	10.44	-53.24
CC(C)CC1(C(=O)[O-])CCN(C(=O)C2CCC[N@H+]2CC2=CC=CC=N2)CC1	REAL300004942152	1	58	0.0	-63.80	401.59	9.65	-54.15
CC1=[NH+]C=CN1CC(=O)N1CCC(CC(C)C)(C(=O)[O-])CC1	REAL300004942156	1	47	0.0	-64.93	343.59	9.22	-55.71
CC(C)CC1(C(=O)[O-])CCN(C(=O)C(C)C[NH+]2CCOCC2)CC1	REAL300004942158	0	56	0.0	-72.57	385.13	8.20	-64.37
CC(C)CC1(C(=O)[O-])CCN(C(=O)C[NH+]2CCC(C)CC2)CC1	REAL300004942173	0	55	0.0	-68.75	376.91	10.10	-58.65
CC[N@@H+]1CCOC(C(=O)N2CCC(CC(C)C)(C(=O)[O-])CC2)C1	REAL300004942185	1	53	0.0	-80.13	365.00	8.44	-71.69
CC[N@H+]1CCOC(C(=O)N2CCC(CC(C)C)(C(=O)[O-])CC2)C1	REAL300004942185	1	53	0.0	-80.26	365.84	8.47	-71.79
CC(C)CC1(C(=O)[O-])CCN(C(=O)CCC2CCC[N@@H+]2C)CC1	REAL300004942230	0	55	0.0	-72.24	378.97	9.97	-62.27
CC(C)CC1(C(=O)[O-])CCN(C(=O)CCC2CCC[N@H+]2C)CC1	REAL300004942230	1	55	0.0	-70.48	377.03	9.98	-60.50
CC(C)CC1(C(=O)[O-])CCN(C(=O)C23CCC[NH+](CCC2)C3)CC1	REAL300004942243	0	56	0.0	-74.55	363.66	9.28	-65.27
CC(C)CC1(C(=O)[O-])CCN(C(=O)C2(C)CC(O)C[N@@H+]2C)CC1	REAL300004942245	0	53	0.0	-64.55	350.81	4.56	-59.99
CC(C)CC1(C(=O)[O-])CCN(C(=O)C2(C)CC(O)C[N@H+]2C)CC1	REAL300004942245	1	53	0.0	-73.24	354.41	5.27	-67.97
CC(C)CC1(C(=O)[O-])CCN(C(=O)C2CCC3CCCC[N@@H+]32)CC1	REAL300004942246	0	56	0.0	-65.05	374.37	10.09	-54.96
CC(C)CC1(C(=O)[O-])CCN(C(=O)C2CCC3CCCC[N@H+]32)CC1	REAL300004942246	1	56	0.0	-62.89	378.04	10.37	-52.52
CC(C)CC1(C(=O)[O-])CCN(C(=O)C(C)(C)C[NH+]2CCOCC2)CC1	REAL300004942253	0	59	0.0	-73.24	387.62	8.19	-65.05
CC(C)CC1(C(=O)[O-])CCN(C(=O)C2CC[N@H+](C)CC2C2=CN(C)N=C2)CC1	REAL300004942258	0	62	0.0	-75.22	426.84	10.12	-65.10
CC(C)CC1(C(=O)[O-])CCN(C(=O)C2CC[N@@H+](C)CC2C2=CN(C)N=C2)CC1	REAL300004942258	1	62	0.0	-85.49	437.43	10.30	-75.19
CC(C)CC1(C(=O)[O-])CCN(C(=O)C[NH+]2C(C)CCC2C)CC1	REAL300004942400	0	55	0.0	-64.78	371.07	9.63	-55.15
CC(C)CC1(C(=O)[O-])CCN(C(=O)C2=CC=CC(C[NH+](C)C)=C2)CC1	REAL300004942401	0	55	0.0	-77.28	389.21	10.74	-66.54
CC(C)CC1(C(=O)[O-])CCN(C(=O)C2CCC[N@H+](CC3=CC=CC=C3)C2)CC1	REAL300004942402	0	62	0.0	-67.26	425.36	12.82	-54.44
CC(C)CC1(C(=O)[O-])CCN(C(=O)C2CCC[N@@H+](CC3=CC=CC=C3)C2)CC1	REAL300004942402	1	62	0.0	-72.74	427.55	12.41	-60.33
C#CC[NH+]1CCC(C(=O)N2CCC(CC(C)C)(C(=O)[O-])CC2)CC1	REAL300004942470	0	54	0.0	-76.50	382.35	10.35	-66.15
CCC[N@@H+]1CCCCC1C(=O)N1CCC(CC(C)C)(C(=O)[O-])CC1	REAL300004942472	0	58	0.0	-60.86	392.73	10.53	-50.33
CCC[N@H+]1CCCCC1C(=O)N1CCC(CC(C)C)(C(=O)[O-])CC1	REAL300004942472	1	58	0.0	-64.12	394.11	10.60	-53.52
CC(C)CC1(C(=O)[O-])CCN(C(=O)C2=CC=CC=C2C[NH+](C)C)CC1	REAL300004942473	0	55	0.0	-54.15	386.20	10.72	-43.43
CC(C)CC1(C(=O)[O-])CCN(C(=O)C(C(C)C)[NH+]2CCCCC2)CC1	REAL300004942475	0	61	0.0	-66.74	393.11	10.80	-55.94
CC(C)CC1(C(=O)[O-])CCN(C(=O)C(C2=CC=CC=C2)[NH+](C)C)CC1	REAL300004942476	1	55	0.0	-61.42	382.36	10.83	-50.59
CC(C)CC1(C(=O)[O-])CCN(C(=O)C2(O)CC[N@H+](CC3=CC=CC=C3)C2)CC1	REAL300004942480	0	60	0.0	-67.67	421.14	8.74	-58.93
CC(C)CC1(C(=O)[O-])CCN(C(=O)C2(O)CC[N@@H+](CC3=CC=CC=C3)C2)CC1	REAL300004942480	1	60	0.0	-66.01	426.00	9.00	-57.01
CC(C)CC1(C(=O)[O-])CCN(C(=O)CCN2C=C[NH+]=C2C(C)C)CC1	REAL300004942485	1	56	0.0	-64.93	399.67	10.80	-54.13
CC(C)CC1(C(=O)[O-])CCN(C(=O)C2=C(C[NH+](C)C)C3=CC=CC=C3O2)CC1	REAL300004942486	0	58	0.0	-69.95	408.89	11.26	-58.69
CC(C)CC1(C(=O)[O-])CCN(C(=O)C2CCC[N@@H+]2C2CCCC2)CC1	REAL300004942492	0	59	0.0	-64.67	392.56	10.94	-53.73
CC(C)CC1(C(=O)[O-])CCN(C(=O)C2CCC[N@H+]2C2CCCC2)CC1	REAL300004942492	1	59	0.0	-64.91	384.97	10.89	-54.02
CC[N@H+](CC(=O)N1CCC(CC(C)C)(C(=O)[O-])CC1)C1CC1	REAL300004942494	0	52	0.0	-64.64	358.23	9.50	-55.14
CC[N@@H+](CC(=O)N1CCC(CC(C)C)(C(=O)[O-])CC1)C1CC1	REAL300004942494	1	52	0.0	-65.70	360.17	9.63	-56.07
CC(C)CC1(C(=O)[O-])CCN(C(=O)C(C(C)C)[NH+]2CC(C)OC(C)C2)CC1	REAL300004942522	1	65	0.0	-63.14	432.81	10.35	-52.79
CC(C)CC1(C(=O)[O-])CCN(C(=O)C(C)[NH+]2CCCCCC2)CC1	REAL300004942523	0	58	0.0	-64.05	382.98	10.03	-54.02
CC(C)CC1(C(=O)[O-])CCN(C(=O)C2=CC=C3NC4=C(C[N@H+](C)CC4)C3=C2)CC1	REAL300004942564	1	60	0.0	-86.14	426.71	11.15	-74.99
CC(C)CC1(C(=O)[O-])CCN(C(=O)C2=CC=C3NC4=C(C[N@@H+](C)CC4)C3=C2)CC1	REAL300004942564	1	60	0.0	-79.99	424.78	11.14	-68.85
CC[NH+](CC)CC1=CC=C(C(=O)N2CCC(CC(C)C)(C(=O)[O-])CC2)O1	REAL300004942614	0	58	0.0	-76.13	410.70	10.79	-65.34
CC(C)CC1(C(=O)[O-])CCN(C(=O)CCCC[NH+]2CCCC2)CC1	REAL300004942615	0	58	0.0	-72.95	404.77	10.92	-62.03
CC1=CC=C(N2CCC(C(=O)N3CCC(CC(C)C)(C(=O)[O-])CC3)CC2)[NH+]=C1	REAL300004942617	1	61	0.0	-70.74	426.68	10.57	-60.17
CC(C)CC1(C(=O)[O-])CCN(C(=O)C[N@H+](C)CC2=CC=CC=C2)CC1	REAL300004942618	1	55	0.0	-72.83	390.90	11.21	-61.62
CC(C)CC1(C(=O)[O-])CCN(C(=O)C[N@@H+](C)CC2=CC=CC=C2)CC1	REAL300004942618	1	55	0.0	-72.65	386.37	10.99	-61.66
CC(C)CC1(C(=O)[O-])CCN(C(=O)C2=CN(C3=CC=[NH+]C=C3)N=C2)CC1	REAL300004942646	1	50	0.0	-75.83	371.56	8.78	-67.05
CC(C)CC1(C(=O)[O-])CCN(C(=O)C2=NOC(C[NH+](C)C)=C2)CC1	REAL300004942674	1	51	0.0	-80.34	370.23	8.94	-71.40
CC(C)CC1(C(=O)[O-])CCN(C(=O)C2C[N@H+](CC3=CC=CC=C3)CC2C)CC1	REAL300004942678	0	62	0.0	-70.35	432.28	12.62	-57.73
CC(C)CC1(C(=O)[O-])CCN(C(=O)C2C[N@@H+](CC3=CC=CC=C3)CC2C)CC1	REAL300004942678	1	62	0.0	-72.77	432.52	12.74	-60.03
CC(C)CC1(C(=O)[O-])CCN(C(=O)C2CCC[N@@H+]2C(C)C)CC1	REAL300004942692	0	55	0.0	-67.35	359.87	9.82	-57.53
CC(C)CC1(C(=O)[O-])CCN(C(=O)C2CCC[N@H+]2C(C)C)CC1	REAL300004942692	1	55	0.0	-67.73	364.16	9.89	-57.84
CC(C)CC1(C(=O)[O-])CCN(C(=O)COC2CC[NH+](C)CC2)CC1	REAL300004942718	0	56	0.0	-77.89	394.27	9.78	-68.11
CC(C)CC1(C(=O)[O-])CCN(C(=O)C2=CC=C(C[NH+]3CCCCC3)O2)CC1	REAL300004942723	0	59	0.0	-77.33	414.43	11.04	-66.29
CCC[N@@H+]1CCCC(C(=O)N2CCC(CC(C)C)(C(=O)[O-])CC2)C1	REAL300004942912	0	58	0.0	-63.71	383.61	10.36	-53.35
CCC[N@H+]1CCCC(C(=O)N2CCC(CC(C)C)(C(=O)[O-])CC2)C1	REAL300004942912	1	58	0.0	-67.77	396.08	10.49	-57.28
CC(C)C[N@@H+]1CCCC1C(=O)N1CCC(CC(C)C)(C(=O)[O-])CC1	REAL300004942943	0	58	0.0	-68.37	398.62	10.62	-57.75
CC(C)C[N@H+]1CCCC1C(=O)N1CCC(CC(C)C)(C(=O)[O-])CC1	REAL300004942943	1	58	0.0	-62.59	375.54	10.50	-52.09
CC(C)CC1(C(=O)[O-])CCN(C(=O)C[NH+]2CCC(CO)CC2)CC1	REAL300004942944	0	56	0.0	-69.96	387.78	6.79	-63.17
CC(C)CC1(C(=O)[O-])CCN(C(=O)[C@]23CC[C@H]2C[N@H+](CC2=CC=CC=C2)C3)CC1	REAL300004943047	0	63	0.0	-66.16	437.53	12.80	-53.36
CC(C)CC1(C(=O)[O-])CCN(C(=O)[C@]23CC[C@H]2C[N@@H+](CC2=CC=CC=C2)C3)CC1	REAL300004943047	1	63	0.0	-81.23	440.42	12.80	-68.43
CC(C)CC1(C(=O)[O-])CCN(C(=O)C2CCC[N@@H+](C(C)C)C2)CC1	REAL300004943170	0	58	0.0	-67.58	391.32	10.25	-57.33
CC(C)CC1(C(=O)[O-])CCN(C(=O)C2CCC[N@H+](C(C)C)C2)CC1	REAL300004943170	1	58	0.0	-67.71	391.95	10.32	-57.39
CC(C)CC1(C(=O)[O-])CCN(C(=O)C2C[N@H+](C)CC2C(F)(F)F)CC1	REAL300004943171	0	52	0.0	-84.20	355.97	9.45	-74.75
CC(C)CC1(C(=O)[O-])CCN(C(=O)C2C[N@@H+](C)CC2C(F)(F)F)CC1	REAL300004943171	1	52	0.0	-83.09	368.77	8.81	-74.28
CC1=C(C)[NH+]=C(CCC(=O)N2CCC(CC(C)C)(C(=O)[O-])CC2)N1	REAL300004943196	1	53	0.0	-65.50	384.59	8.94	-56.56
CC(C)CC1(C(=O)[O-])CCN(C(=O)C2=CC=CC(CC[NH+](C)C)=C2)CC1	REAL300004943685	0	58	0.0	-78.19	411.70	11.58	-66.61
CC(C)CC1(C(=O)[O-])CCN(C(=O)C2=CC=C(OCC[NH+](C)C)C=C2)CC1	REAL300004943691	0	59	0.0	-75.50	419.01	10.53	-64.97
CC(C)CC1(C(=O)[O-])CCN(C(=O)[C@H]2C[C@H]([NH+](C)C)C2)CC1	REAL300004943826	0	52	0.0	-68.26	364.22	9.37	-58.89
CC(C)CC1(C(=O)[O-])CCN(C(=O)[C@H]2CC[C@@H]([NH+](C)C)CC2)CC1	REAL300004943830	0	58	0.0	-71.62	378.54	9.87	-61.75
CC1=[NH+]C=C2C=CC(C(=O)N3CCC(CC(C)C)(C(=O)[O-])CC3)=CN21	REAL300004943834	0	50	0.0	-67.44	362.61	10.50	-56.94
CC(C)C[N@@H+]1CCCC(C(=O)N2CCC(CC(C)C)(C(=O)[O-])CC2)C1	REAL300004943896	0	61	0.0	-65.52	404.47	11.29	-54.23
CC(C)C[N@H+]1CCCC(C(=O)N2CCC(CC(C)C)(C(=O)[O-])CC2)C1	REAL300004943896	1	61	0.0	-69.56	415.16	11.24	-58.32
CC[N@@H+]1CCCC(C(=O)N2CCC(CC(C)C)(C(=O)[O-])CC2)C1	REAL300004943897	0	55	0.0	-75.46	367.77	9.65	-65.81
CC[N@H+]1CCCC(C(=O)N2CCC(CC(C)C)(C(=O)[O-])CC2)C1	REAL300004943897	1	55	0.0	-66.64	375.29	9.79	-56.85
CC(C)CC1(C(=O)[O-])CCN(C(=O)C2CCC[N@H+](C)C2)CC1	REAL300004943901	0	52	0.0	-61.40	351.04	9.31	-52.09
CC(C)CC1(C(=O)[O-])CCN(C(=O)C2CCC[N@@H+](C)C2)CC1	REAL300004943901	1	52	0.0	-69.84	353.78	8.94	-60.90
CC(C)CC1(C(=O)[O-])CCN(C(=O)C2=CC=C(C[NH+](C)C)O2)CC1	REAL300004943903	1	52	0.0	-79.11	372.84	9.17	-69.94
CC(C)CC1(C(=O)[O-])CCN(C(=O)C(C)(C)C2CCC[N@H+](C)C2)CC1	REAL300004943909	0	61	0.0	-75.79	385.96	9.63	-66.16
CC(C)CC1(C(=O)[O-])CCN(C(=O)C(C)(C)C2CCC[N@@H+](C)C2)CC1	REAL300004943909	1	61	0.0	-82.59	398.22	10.05	-72.54
CC(C)CC1(C(=O)[O-])CCN(C(=O)C23CC(C2)C[N@H+]3C2CC2)CC1	REAL300004943912	1	54	0.0	-63.70	371.14	10.06	-53.64
CC(C)(CNC(=O)C[N@H+]1CCCC(C(=O)[O-])C1)C1CCCO1	REAL300004943958	1	50	0.0	-48.98	363.46	6.77	-42.21
O=C([O-])C1CCC[N@H+](CC(=O)N2CCCC(OCCC(F)(F)F)C2)C1	REAL300004944069	0	50	0.0	-45.85	381.01	8.18	-37.67
O=C([O-])C1CCC[N@@H+](CC(=O)N2CCCC(OCCC(F)(F)F)C2)C1	REAL300004944069	1	50	0.0	-49.23	388.49	8.66	-40.57
O=C([O-])C1CCC[N@H+](CC(=O)N2CC3CSCC(C3)C2)C1	REAL300004944161	0	45	0.0	-41.45	317.49	8.82	-32.63
O=C([O-])C1CCC[N@@H+](CC(=O)N2CC3CSCC(C3)C2)C1	REAL300004944161	1	45	0.0	-41.88	321.98	8.97	-32.91
O=C([O-])C1CCC[N@@H+](CC(=O)N2CCC(O)(C3CCCCC3)CC2)C1	REAL300004944270	0	57	0.0	-48.47	392.64	8.03	-40.44
O=C([O-])C1CCC[N@H+](CC(=O)N2CCC(O)(C3CCCCC3)CC2)C1	REAL300004944270	1	57	0.0	-48.17	386.47	8.18	-39.99
CC1=NC(C2=CC=C(NC(=O)C[N@@H+]3CCCC(C(=O)[O-])C3)C=C2)=NO1	REAL300004944401	0	45	0.0	-55.82	356.79	6.67	-49.15
CC1=NC(C2=CC=C(NC(=O)C[N@H+]3CCCC(C(=O)[O-])C3)C=C2)=NO1	REAL300004944401	1	45	0.0	-57.06	363.15	6.63	-50.43
CC(NC(=O)C[N@@H+]1CCCC(C(=O)[O-])C1)C1(C2=CC=C(Cl)C=C2)CCC1	REAL300004944529	0	53	0.0	-48.18	407.56	10.87	-37.31
CC(NC(=O)C[N@H+]1CCCC(C(=O)[O-])C1)C1(C2=CC=C(Cl)C=C2)CCC1	REAL300004944529	1	53	0.0	-50.75	408.22	11.37	-39.38
O=C([O-])C1CCC[N@H+](CC(=O)NC(CC2=CC=CC=C2)C2=CC=CC=N2)C1	REAL300004944643	0	52	0.0	-54.77	400.20	10.67	-44.10
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COC1=CC(OC)=NC(CNC(=O)C[N@@H+]2CCCC(C(=O)[O-])C2)=N1	REAL300004944758	0	46	0.0	-49.26	370.66	1.54	-47.72
COC1=CC(OC)=NC(CNC(=O)C[N@H+]2CCCC(C(=O)[O-])C2)=N1	REAL300004944758	1	46	0.0	-47.15	363.97	1.09	-46.06
O=C([O-])C1CCC[N@H+](CC(=O)N2CCC(OC3=CC=C(F)C=C3)CC2)C1	REAL300004944885	0	51	0.0	-51.98	387.70	10.00	-41.98
O=C([O-])C1CCC[N@@H+](CC(=O)N2CCC(OC3=CC=C(F)C=C3)CC2)C1	REAL300004944885	1	51	0.0	-51.19	387.30	9.98	-41.21
O=C([O-])C1CCC[N@H+](CC(=O)N2CCC(OC3=CC=CC=C3F)C2)C1	REAL300004945013	0	48	0.0	-54.11	373.44	9.25	-44.86
O=C([O-])C1CCC[N@@H+](CC(=O)N2CCC(OC3=CC=CC=C3F)C2)C1	REAL300004945013	1	48	0.0	-49.28	367.49	8.86	-40.42
CC1=C(CN(C)C(=O)C[N@@H+]2CCCC(C(=O)[O-])C2)C2=CC=CC=C2O1	REAL300004945144	0	49	0.0	-46.50	368.56	10.56	-35.94
CC1=C(CN(C)C(=O)C[N@H+]2CCCC(C(=O)[O-])C2)C2=CC=CC=C2O1	REAL300004945144	1	49	0.0	-50.40	374.89	10.47	-39.93
CC1=CC=CC(C2CCN(C(=O)C[N@@H+]3CCCC(C(=O)[O-])C3)CC2)=C1C	REAL300004945277	0	56	0.0	-48.11	406.20	12.05	-36.06
CC1=CC=CC(C2CCN(C(=O)C[N@H+]3CCCC(C(=O)[O-])C3)CC2)=C1C	REAL300004945277	1	56	0.0	-45.17	398.78	11.59	-33.58
O=C([O-])C1CCC[N@H+](CC(=O)N2CCC(N3CCNS3(=O)=O)CC2)C1	REAL300004945408	0	51	0.0	-54.33	382.59	2.69	-51.64
O=C([O-])C1CCC[N@@H+](CC(=O)N2CCC(N3CCNS3(=O)=O)CC2)C1	REAL300004945408	1	51	0.0	-57.87	390.08	3.16	-54.71
C[C@]1(C(=O)[O-])CCCN1C(=O)C1CC[NH+](CC2=CC=CC=C2)CC1	REAL300004946455	0	50	0.0	-81.38	369.37	11.20	-70.18
CC1=NC(C[NH+]2CCC(C(=O)N3CCC[C@]3(C)C(=O)[O-])CC2)=CS1	REAL300004947685	1	49	0.0	-80.60	381.73	9.32	-71.28
C[NH+](C)CCOC1=CC=C(CCC(=O)N2CCC[C@]2(C)C(=O)[O-])C=C1	REAL300004947730	0	53	0.0	-85.01	407.04	11.09	-73.92
C[N@H+](CC1=CC=CC=C1)CC1=CC=CC(C(=O)N2CCC[C@]2(C)C(=O)[O-])=C1	REAL300004947735	0	53	0.0	-83.88	403.50	12.84	-71.04
C[N@@H+](CC1=CC=CC=C1)CC1=CC=CC(C(=O)N2CCC[C@]2(C)C(=O)[O-])=C1	REAL300004947735	1	53	0.0	-84.75	403.55	12.84	-71.91
C[C@]1(C(=O)[O-])CCCN1C(=O)C1=CC=C(NC2=CC=[NH+]C=C2)C=C1	REAL300004947846	0	43	0.0	-89.51	337.78	8.64	-80.87
C[C@]1(C(=O)[O-])CCCN1C(=O)C1CCC([NH+]2CCOCC2)CC1	REAL300004947864	0	51	0.0	-82.90	365.19	8.28	-74.62
CC[N@H+](CC1=CC=C(C(=O)N2CCC[C@]2(C)C(=O)[O-])C=C1)C(C)C	REAL300004947882	0	52	0.0	-86.66	367.51	10.85	-75.81
CC[N@@H+](CC1=CC=C(C(=O)N2CCC[C@]2(C)C(=O)[O-])C=C1)C(C)C	REAL300004947882	1	52	0.0	-87.59	367.04	10.82	-76.77
C[C@]1(C(=O)[O-])CCCN1C(=O)C1CC[N@H+](CC2=CC=CC=C2)C1	REAL300004947897	0	47	0.0	-70.47	355.33	10.62	-59.85
C[C@]1(C(=O)[O-])CCCN1C(=O)C1CC[N@@H+](CC2=CC=CC=C2)C1	REAL300004947897	1	47	0.0	-72.00	353.76	10.65	-61.35
C[C@]1(C(=O)[O-])CCCN1C(=O)C1CC[NH+](C2CCSC2)CC1	REAL300004947898	0	48	0.0	-82.59	356.97	9.90	-72.69
C[C@]1(C(=O)[O-])CCCN1C(=O)CC1([NH+]2CCOCC2)CCCC1	REAL300004947919	0	51	0.0	-71.95	349.72	8.04	-63.91
CC(C(=O)N1CCC[C@]1(C)C(=O)[O-])[N@H+](C)CC1=CC=CC=C1	REAL300004947922	0	46	0.0	-59.93	344.80	9.95	-49.98
CC(C(=O)N1CCC[C@]1(C)C(=O)[O-])[N@@H+](C)CC1=CC=CC=C1	REAL300004947922	1	46	0.0	-66.95	346.44	10.24	-56.71
C[C@]1(C(=O)[O-])CCCN1C(=O)C1CCC[N@H+](CCC2=CC=CC=C2)C1	REAL300004947928	0	53	0.0	-58.60	384.38	12.12	-46.48
C[C@]1(C(=O)[O-])CCCN1C(=O)C1CCC[N@@H+](CCC2=CC=CC=C2)C1	REAL300004947928	1	53	0.0	-76.26	392.24	12.09	-64.17
C[C@]1(C(=O)[O-])CCCN1C(=O)C1=CC=C(C[NH+]2CCCC2)C=C1	REAL300004947963	0	47	0.0	-87.68	351.60	10.62	-77.06
C[C@]1(C(=O)[O-])CCCN1C(=O)C1=CC=CC(C[NH+]2CCCCC2)=C1	REAL300004947967	0	50	0.0	-78.53	369.02	11.01	-67.52
CCN1CCC([NH+]2CCC(C(=O)N3CCC[C@]3(C)C(=O)[O-])CC2)CC1	REAL300004947973	0	58	0.0	-75.80	398.38	8.60	-67.20
CC1C[NH+](CC2=CC=C(C(=O)N3CCC[C@]3(C)C(=O)[O-])C=C2)CC(C)O1	REAL300004947979	1	54	0.0	-90.33	402.65	10.47	-79.86
C[C@]1(C(=O)[O-])CCCN1C(=O)CC1C[N@H+](CC2=CC=CC=C2)CCO1	REAL300004947989	1	51	0.0	-82.81	376.90	10.18	-72.63
C[C@]1(C(=O)[O-])CCCN1C(=O)CC1C[N@@H+](CC2=CC=CC=C2)CCO1	REAL300004947989	1	51	0.0	-83.97	387.30	10.69	-73.28
CC1=C(C(=O)N2CCC[C@]2(C)C(=O)[O-])C=NN1C1=CC=[NH+]C=C1	REAL300004948003	1	41	0.0	-84.20	324.61	7.57	-76.63
C[C@]1(C(=O)[O-])CCCN1C(=O)C1=CC=C(C[NH+]2CCCCC2)C=C1	REAL300004948006	0	50	0.0	-90.09	368.84	11.38	-78.71
C[C@]1(C(=O)[O-])CCCN1C(=O)C1=NOC(C[NH+]2CCCC2)=C1	REAL300004948016	1	43	0.0	-82.11	334.38	8.75	-73.36
C[NH+](C)CCC1=CC=C(C(=O)N2CCC[C@]2(C)C(=O)[O-])C=C1	REAL300004948017	0	46	0.0	-92.25	349.31	10.10	-82.15
CC(C(=O)N1CCC[C@]1(C)C(=O)[O-])[NH+]1CCC(CC2=CC=CC=C2)CC1	REAL300004948028	0	56	0.0	-64.57	410.16	12.80	-51.77
C[N@H+](CCC1=CC=CC=C1)CC(=O)N1CCC[C@]1(C)C(=O)[O-]	REAL300004948054	0	46	0.0	-65.47	352.10	10.67	-54.80
C[N@@H+](CCC1=CC=CC=C1)CC(=O)N1CCC[C@]1(C)C(=O)[O-]	REAL300004948054	1	46	0.0	-65.48	352.16	10.67	-54.81
COCCOCC[N@H+](C)CCC(=O)N1CCC[C@]1(C)C(=O)[O-]	REAL300004948055	0	50	0.0	-69.90	381.20	6.95	-62.95
COCCOCC[N@@H+](C)CCC(=O)N1CCC[C@]1(C)C(=O)[O-]	REAL300004948055	1	50	0.0	-73.40	381.14	6.97	-66.43
C[C@]1(C(=O)[O-])CCCN1C(=O)CCC[NH+]1CCN(C2=CC=CC=C2)CC1	REAL300004948061	0	55	0.0	-78.07	407.27	10.47	-67.60
CC(C)[NH+]1CCN(CCC(=O)N2CCC[C@]2(C)C(=O)[O-])CC1	REAL300004948085	0	51	0.0	-77.29	368.30	7.50	-69.79
CC(C)N1CC[NH+](CCC(=O)N2CCC[C@]2(C)C(=O)[O-])CC1	REAL300004948085	1	51	0.0	-69.85	368.14	7.54	-62.31
CC(C)[NH+]1CCN(CCCC(=O)N2CCC[C@]2(C)C(=O)[O-])CC1	REAL300004948086	0	54	0.0	-74.45	389.87	8.32	-66.13
CC(C)N1CC[NH+](CCCC(=O)N2CCC[C@]2(C)C(=O)[O-])CC1	REAL300004948086	1	54	0.0	-73.69	389.71	8.33	-65.36
CC1=CC=CC(N2CC[NH+](CCC(=O)N3CCC[C@]3(C)C(=O)[O-])CC2)=C1	REAL300004948090	0	55	0.0	-73.62	406.70	10.30	-63.32
C[C@]1(C(=O)[O-])CCCN1C(=O)CC[NH+]1CCN(C2=CC=CC=C2)CC1	REAL300004948091	0	52	0.0	-73.54	385.77	9.68	-63.86
C[C@]1(C(=O)[O-])CCCN1C(=O)C1CCC[N@H+](CC2=CC=CN=C2)C1	REAL300004948094	0	49	0.0	-68.53	356.69	9.48	-59.05
C[C@]1(C(=O)[O-])CCCN1C(=O)C1CCC[N@@H+](CC2=CC=CN=C2)C1	REAL300004948094	1	49	0.0	-66.64	358.21	9.39	-57.25
CC(C(=O)N1CCC[C@]1(C)C(=O)[O-])[N@@H+]1CCC2=CC=CC=C2C1	REAL300004948098	1	47	0.0	-62.13	349.25	10.70	-51.43
CC(C(=O)N1CCC[C@]1(C)C(=O)[O-])[N@H+]1CCC2=CC=CC=C2C1	REAL300004948098	1	47	0.0	-61.97	342.54	10.42	-51.55
C[C@]1(C(=O)[O-])CCCN1C(=O)CC1CC[N@H+](CC2=CC=CC=C2)C1	REAL300004948114	0	50	0.0	-78.62	378.26	11.54	-67.08
C[C@]1(C(=O)[O-])CCCN1C(=O)CC1CC[N@@H+](CC2=CC=CC=C2)C1	REAL300004948114	1	50	0.0	-77.62	378.40	11.55	-66.07
C[N@@H+]1CCCC1C1=CC(C(=O)N2CCC[C@]2(C)C(=O)[O-])=NN1	REAL300004948124	1	44	0.0	-85.81	335.79	7.65	-78.16
C[N@H+]1CCCC1C1=CC(C(=O)N2CCC[C@]2(C)C(=O)[O-])=NN1	REAL300004948124	1	44	0.0	-84.21	336.13	7.62	-76.59
C[C@]1(C(=O)[O-])CCCN1C(=O)C1CCC[N@H+](CC2=CC=CC(F)=C2)C1	REAL300004948131	0	50	0.0	-68.30	368.21	11.32	-56.98
C[C@]1(C(=O)[O-])CCCN1C(=O)C1CCC[N@@H+](CC2=CC=CC(F)=C2)C1	REAL300004948131	1	50	0.0	-61.18	370.95	11.42	-49.76
C[C@]1(C(=O)[O-])CCCN1C(=O)CC[NH+]1CCN(C2=CC=CC=N2)CC1	REAL300004948133	0	51	0.0	-73.25	383.50	9.08	-64.17
C[C@]1(C(=O)[O-])CCCN1C(=O)C1CC[N@@H+](C2CCCCC2)C1	REAL300004948154	0	50	0.0	-69.86	356.88	10.11	-59.75
C[C@]1(C(=O)[O-])CCCN1C(=O)C1CC[N@H+](C2CCCCC2)C1	REAL300004948154	1	50	0.0	-66.72	356.32	10.07	-56.65
C[NH+]1CCN(CC2=CC=CC(C(=O)N3CCC[C@]3(C)C(=O)[O-])=C2)CC1	REAL300004948170	0	52	0.0	-81.03	385.96	8.95	-72.08
C[NH+]1CCN(CC2=CC=C(C(=O)N3CCC[C@]3(C)C(=O)[O-])C=C2)CC1	REAL300004948171	0	52	0.0	-88.85	385.95	8.96	-79.89
CN1CC[NH+](CC2=CC=C(C(=O)N3CCC[C@]3(C)C(=O)[O-])C=C2)CC1	REAL300004948171	1	52	0.0	-89.53	384.52	8.50	-81.03
CC[NH+](CC)CCOC1=CC=C(C(=O)N2CCC[C@]2(C)C(=O)[O-])C=C1	REAL300004948172	0	53	0.0	-87.70	391.57	10.33	-77.37
C[C@]1(C(=O)[O-])CCCN1C(=O)C1=CC=C(C[NH+]2CCC(CO)CC2)C=C1	REAL300004948222	0	54	0.0	-91.88	400.59	8.68	-83.20
C[C@]1(C(=O)[O-])CCCN1C(=O)C1CCC[N@H+](CC2=CC=CC=C2)C1	REAL300004948224	0	50	0.0	-65.53	374.26	11.21	-54.32
C[C@]1(C(=O)[O-])CCCN1C(=O)C1CCC[N@@H+](CC2=CC=CC=C2)C1	REAL300004948224	1	50	0.0	-64.64	364.40	11.55	-53.09
C[N@@H+]1CCC2=C(C1)C1=CC(C(=O)N3CCC[C@]3(C)C(=O)[O-])=CC=C1N2	REAL300004948302	1	48	0.0	-88.46	362.38	9.90	-78.56
C[N@H+]1CCC2=C(C1)C1=CC(C(=O)N3CCC[C@]3(C)C(=O)[O-])=CC=C1N2	REAL300004948302	1	48	0.0	-92.37	362.47	9.64	-82.73
CC[NH+](CC)CC1=CC=C(C(=O)N2CCC[C@]2(C)C(=O)[O-])O1	REAL300004948340	0	46	0.0	-84.82	345.85	9.30	-75.52
CC1=CC=C(N2CCC(C(=O)N3CCC[C@]3(C)C(=O)[O-])CC2)[NH+]=C1	REAL300004948342	1	49	0.0	-76.88	366.99	8.93	-67.95
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C[C@]1(C(=O)[O-])CCCN1C(=O)C1=CN(C2=CC=[NH+]C=C2)N=C1	REAL300004948352	1	38	0.0	-82.41	307.26	7.23	-75.18
CC1C[N@H+](CC2=CC=CC=C2)CC1C(=O)N1CCC[C@]1(C)C(=O)[O-]	REAL300004948376	0	50	0.0	-83.13	374.63	11.15	-71.98
CC1C[N@@H+](CC2=CC=CC=C2)CC1C(=O)N1CCC[C@]1(C)C(=O)[O-]	REAL300004948376	1	50	0.0	-71.47	367.58	11.18	-60.29
C[NH+](C)CCOC1=CC=C(C=CC(=O)N2CCC[C@]2(C)C(=O)[O-])C=C1	REAL300004948391	0	51	0.0	-88.51	394.54	10.80	-77.71
C[C@]1(C(=O)[O-])CCCN1C(=O)C1=CC=C(C[NH+]2CCCCC2)O1	REAL300004948403	0	47	0.0	-85.28	355.12	9.99	-75.29
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C[N@H+]1CC(C(=O)N2CCC[C@]2(C)C(=O)[O-])C(C(F)(F)F)C1	REAL300004948637	1	40	0.0	-78.89	300.09	7.34	-71.55
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CC[N@H+](C)C(C(=O)N1CCC(CC(=O)[O-])C1)C1=CC=CC=C1	REAL300004958023	0	46	0.0	-59.25	346.30	9.51	-49.74
CC[N@@H+](C)C(C(=O)N1CCC(CC(=O)[O-])C1)C1=CC=CC=C1	REAL300004958023	1	46	0.0	-59.26	346.53	9.53	-49.73
CC[NH+](CC)C(C(=O)N1CCC(CC(=O)[O-])C1)C1=CC=CC=C1	REAL300004958028	0	49	0.0	-59.32	355.54	9.85	-49.47
C[NH+](C)C(C(=O)N1CCC(CC(=O)[O-])C1)C1=CC=C(Cl)C=C1	REAL300004958031	1	43	0.0	-64.97	342.92	9.33	-55.64
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CC1=C(C(=O)N2CCC(CC(=O)[O-])C2)C=NN1C1=CC=[NH+]C=C1	REAL300004958091	1	41	0.0	-82.89	327.85	7.07	-75.82
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CC1CCCC[N@H+]1CCOC1=CC=CC=C1C(=O)N1CCC(CC(=O)[O-])C1	REAL300004958122	1	57	0.0	-64.17	414.25	11.38	-52.79
CC(C(=O)N1CCC(CC(=O)[O-])C1)[NH+]1CCC(CC2=CC=CC=C2)CC1	REAL300004958130	0	56	0.0	-64.05	415.98	12.07	-51.98
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CC(C)[NH+]1CCN(CCCC(=O)N2CCC(CC(=O)[O-])C2)CC1	REAL300004958202	0	54	0.0	-66.39	395.53	7.64	-58.75
CC(C)N1CC[NH+](CCCC(=O)N2CCC(CC(=O)[O-])C2)CC1	REAL300004958202	1	54	0.0	-69.04	392.35	7.47	-61.57
CC1=CC=CC(N2CC[NH+](CCC(=O)N3CCC(CC(=O)[O-])C3)CC2)=C1	REAL300004958207	0	55	0.0	-71.84	412.61	9.66	-62.18
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CC(C(=O)N1CCC(CC(=O)[O-])C1)[NH+]1CCN(C2=CC=C(F)C=C2)CC1	REAL300004958218	1	52	0.0	-67.22	392.32	8.81	-58.41
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CN1CC[NH+](CC2=CC=C(C(=O)N3CCC(CC(=O)[O-])C3)C=C2)CC1	REAL300004958329	1	52	0.0	-87.09	388.78	7.90	-79.19
CC[NH+](CC)CCOC1=CC=C(C(=O)N2CCC(CC(=O)[O-])C2)C=C1	REAL300004958330	0	53	0.0	-84.76	391.24	9.42	-75.34
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C[NH+](C)CC1=C(C(=O)N2CCC(CC(=O)[O-])C2)OC2=CC=CC=C21	REAL300004958462	0	46	0.0	-61.70	354.82	9.41	-52.29
CC[NH+](CC)C(C(=O)N1CCC(CC(=O)[O-])C1)C1=CC=CC(C(F)(F)F)=C1	REAL300004958464	0	52	0.0	-65.19	395.91	11.28	-53.91
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CC(C)C(C(=O)N1CCC(CC(=O)[O-])C1)[NH+]1CC(C)OC(C)C1	REAL300004958489	1	53	0.0	-58.42	378.48	8.08	-50.34
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CC[NH+](CC)CC1=CC=C(C(=O)N2CCC(CC(=O)[O-])C2)O1	REAL300004958561	0	46	0.0	-80.24	355.89	8.77	-71.47
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CC(C)[NH+]1CCN(C2=CC=C(C(=O)N3CCC(CC(=O)[O-])C3)C=C2)CC1	REAL300004958566	0	55	0.0	-84.78	398.71	8.96	-75.82
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CC1C[N@H+](CC2=CC=CC=C2)CC1C(=O)N1CCC(CC(=O)[O-])C1	REAL300004958606	0	50	0.0	-69.35	379.35	10.49	-58.86
CC1C[N@@H+](CC2=CC=CC=C2)CC1C(=O)N1CCC(CC(=O)[O-])C1	REAL300004958606	1	50	0.0	-71.79	379.67	10.48	-61.31
C[NH+](C)CCOC1=CC=C(C=CC(=O)N2CCC(CC(=O)[O-])C2)C=C1	REAL300004958622	0	51	0.0	-84.53	399.75	10.03	-74.50
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CC(C)(C)[N@@H+]1C[C@H](C(=O)N2CCC(CC(=O)[O-])C2)[C@@H](C(F)(F)F)C1	REAL300004958664	0	49	0.0	-66.06	366.93	8.62	-57.44
CC(C)(C)[N@H+]1C[C@H](C(=O)N2CCC(CC(=O)[O-])C2)[C@@H](C(F)(F)F)C1	REAL300004958664	1	49	0.0	-63.65	370.72	8.74	-54.91
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C[N@@H+]1CC(C(=O)N2CCC(CC(=O)[O-])C2)C(C(F)(F)F)C1	REAL300004958948	0	40	0.0	-70.44	307.06	7.51	-62.93
C[N@H+]1CC(C(=O)N2CCC(CC(=O)[O-])C2)C(C(F)(F)F)C1	REAL300004958948	1	40	0.0	-70.23	321.54	7.30	-62.93
C[NH+](C)CCC1=CC=CC(C(=O)N2CCC(CC(=O)[O-])C2)=C1	REAL300004959305	0	46	0.0	-80.39	352.62	9.41	-70.98
C[NH+](C)CCOC1=CC=C(C(=O)N2CCC(CC(=O)[O-])C2)C=C1	REAL300004959309	0	47	0.0	-86.70	359.91	8.36	-78.34
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CC1C[N@H+](CC2=CC=C(C(=O)N3CCC(CC(=O)[O-])C3)C=C2)CCO1	REAL300004959376	1	51	0.0	-88.86	384.76	8.81	-80.05
CC1C[N@@H+](CC2=CC=C(C(=O)N3CCC(CC(=O)[O-])C3)C=C2)CCO1	REAL300004959376	1	51	0.0	-89.97	384.07	8.79	-81.18
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CC[N@@H+]1CCN(C(=O)C2=CC=CC(OCC(=O)[O-])=C2)CC1(C)C	REAL300004959592	0	47	0.0	-62.94	348.83	8.79	-54.15
CC[N@@H+]1CCN(C(=O)C2=CC=CC=C2SC(C)C(=O)[O-])CC1(C)C	REAL300004959593	0	50	0.0	-75.49	373.99	10.26	-65.23
CCOC1=CC(C(=O)N2CC[N@H+](CC)C(C)(C)C2)=CC=C1OCC(=O)[O-]	REAL300004959594	0	54	0.0	-78.12	398.85	9.43	-68.69
CC[N@@H+]1CCN(C(=O)CCC2=CC=C(C(=O)[O-])C=C2)CC1(C)C	REAL300004959595	0	49	0.0	-76.58	363.55	10.34	-66.24
CC[N@@H+]1CCN(C(=O)C=CC2=CC=C(C(=O)[O-])C=C2)CC1(C)C	REAL300004959596	0	47	0.0	-76.33	350.91	10.01	-66.32
CC[N@@H+]1CCN(C(=O)CNS(=O)(=O)C2=CC=C(C(=O)[O-])C=C2)CC1(C)C	REAL300004959597	0	51	0.0	-74.12	396.23	5.17	-68.95
CC[N@@H+]1CCN(C(=O)C2=CC(C(=O)[O-])=CC([N+](=O)[O-])=C2)CC1(C)C	REAL300004959598	0	45	0.0	-73.29	343.49	9.10	-64.19
CC[N@@H+]1CCN(C(=O)C2=CC(C(=O)[O-])=CC([N+](=O)[O-])=C2)CC1(C)C	REAL300004959599	0	45	0.0	-73.29	343.49	9.10	-64.19
CC[N@@H+]1CCN(C(=O)C2=CC=C(N3N=CC(C(=O)[O-])=C3C)C=C2)CC1(C)C	REAL300004959600	0	53	0.0	-78.65	390.41	9.99	-68.66
CC[N@@H+]1CCN(C(=O)C2=CC(C(=O)[O-])=NN2C2=CC=CC=C2)CC1(C)C	REAL300004959601	0	50	0.0	-71.59	373.29	9.47	-62.12
CC[N@@H+]1CCN(C(=O)CCC2=CC=CC=C2C(=O)[O-])CC1(C)C	REAL300004959602	0	49	0.0	-68.24	354.98	10.07	-58.17
CC[N@@H+]1CCN(C(=O)C2=CC(C)=C(OCC(=O)[O-])C(C)=C2)CC1(C)C	REAL300004959603	0	53	0.0	-75.04	390.26	10.25	-64.79
CC[N@@H+]1CCN(C(=O)CC2=CC=CC(C(=O)[O-])=C2)CC1(C)C	REAL300004959604	0	46	0.0	-83.83	342.26	9.52	-74.31
CC[N@@H+]1CCN(C(=O)C2=CC=C(C(=O)[O-])C=C2F)CC1(C)C	REAL300004959605	0	43	0.0	-71.19	322.65	8.54	-62.65
CC[N@@H+]1CCN(C(=O)CC2=CC=C(C(=O)[O-])C=C2)CC1(C)C	REAL300004959606	0	46	0.0	-86.18	342.18	9.52	-76.66
CC[N@@H+]1CCN(C(=O)C2=CC=C(C(=O)[O-])C(C)=N2)CC1(C)C	REAL300004959607	0	45	0.0	-59.94	327.86	8.03	-51.91
CC[N@@H+]1CCN(C(=O)C2=CC(Br)=CC(C(=O)[O-])=C2)CC1(C)C	REAL300004959608	0	43	0.0	-74.78	336.60	9.03	-65.75
CC[N@@H+]1CCN(C(=O)C2=CC=CC(CC(=O)[O-])=C2)CC1(C)C	REAL300004959609	0	46	0.0	-76.07	339.95	9.28	-66.79
CC[N@@H+]1CCN(C(=O)C2=CC=CC=C2C2=CC=CC=C2C(=O)[O-])CC1(C)C	REAL300004959610	0	53	0.0	-57.47	382.67	11.52	-45.95
CC[N@@H+]1CCN(C(=O)C2=C(CC(=O)[O-])OC=C2C)CC1(C)C	REAL300004959611	0	46	0.0	-53.08	343.17	8.19	-44.89
CC[N@@H+]1CCN(C(=O)CC2CCC(C(=O)[O-])CC2)CC1(C)C	REAL300004959612	0	52	0.0	-67.16	355.36	9.56	-57.60
CC[N@@H+]1CCN(C(=O)C23CCC(C(=O)[O-])(CC2)C3)CC1(C)C	REAL300004959613	0	50	0.0	-83.23	343.88	8.90	-74.33
CC[N@@H+]1CCN(C(=O)C23CCC(C(=O)[O-])(CC2)CC3)CC1(C)C	REAL300004959614	0	53	0.0	-75.09	352.56	9.16	-65.93
CC[N@@H+]1CCN(C(=O)C2=CC=NC3=C(C(=O)[O-])C=NN32)CC1(C)C	REAL300004959615	0	45	0.0	-87.66	345.12	7.50	-80.16
CC[N@@H+]1CCN(C(=O)C2=C(CC(=O)[O-])C3=CC=CC=C3N2)CC1(C)C	REAL300004959616	0	50	0.0	-82.91	369.97	9.65	-73.26
CC[N@@H+]1CCN(C(=O)CC2CCCC3=CC=C(C(=O)[O-])C=C32)CC1(C)C	REAL300004959617	0	56	0.0	-66.98	396.41	11.74	-55.24
CCN1CCN(C(=O)C2=CC=C(C=CC(=O)[O-])O2)CC1(C)C	REAL300004959618	0	44	0.0	-60.85	334.19	8.46	-52.39
CC[N@@H+]1CCN(C(=O)C2=CC=C(C=CC(=O)[O-])O2)CC1(C)C	REAL300004959618	1	44	0.0	-60.49	333.82	8.35	-52.14
CC[N@H+]1CCN(C(=O)C2=CC=C(C=CC(=O)[O-])O2)CC1(C)C	REAL300004959618	1	44	0.0	-60.49	333.82	8.35	-52.14
CC[N@@H+]1CCN(C(=O)C2(C(=O)[O-])CC3(CCC3)C2)CC1(C)C	REAL300004959619	0	50	0.0	-53.75	347.73	9.17	-44.58
CC[N@@H+]1CCN(C(=O)C2=CC=C(OCC(=O)[O-])C=C2)CC1(C)C	REAL300004959620	0	47	0.0	-71.59	347.77	8.76	-62.83
CC[N@@H+]1CCN(C(=O)C2CC(C(=O)[O-])=NN2C2=CC=CC=C2)CC1(C)C	REAL300004959621	0	52	0.0	-83.42	385.01	9.34	-74.08
CC[N@@H+]1CCN(C(=O)C2=CC=C(CC(=O)[O-])C=C2)CC1(C)C	REAL300004959622	0	46	0.0	-63.69	339.92	9.29	-54.40
CC[N@@H+]1CCN(C(=O)C2=CC=C(C=CC(=O)[O-])C=C2)CC1(C)C	REAL300004959623	0	47	0.0	-73.58	348.85	9.77	-63.81
CC[N@@H+]1CCN(C(=O)C=CC2=CC(C(=O)[O-])=CO2)CC1(C)C	REAL300004959624	0	44	0.0	-72.75	335.49	8.27	-64.48
CC[N@@H+]1CCN(C(=O)C2=CC=CC=C2CCC(=O)[O-])CC1(C)C	REAL300004959625	0	49	0.0	-75.31	355.21	9.98	-65.33
CC[N@@H+]1CCN(C(=O)COCC2=C(C(=O)[O-])N=CO2)CC1(C)C	REAL300004959626	0	46	0.0	-83.13	350.30	4.61	-78.52
CC[N@@H+]1CCN(C(=O)C=CC2=CC=C(C(=O)[O-])O2)CC1(C)C	REAL300004959627	0	44	0.0	-66.17	337.09	8.62	-57.55
CC[N@@H+]1CCN(C(=O)C2=CC=C(C)C(C(=O)[O-])=C2)CC1(C)C	REAL300004959628	0	46	0.0	-80.99	331.55	8.95	-72.04
CC[N@@H+]1CCN(C(=O)C2=CC(C(=O)[O-])=CN=C2C)CC1(C)C	REAL300004959629	0	45	0.0	-60.03	332.54	7.30	-52.73
CC[N@@H+]1CCN(C(=O)CCCN2C=CC(C(=O)[O-])=N2)CC1(C)C	REAL300004959630	0	49	0.0	-93.74	367.20	8.38	-85.36
CC[N@@H+]1CCN(C(=O)[C@H]2CC[C@@H](CCC(=O)[O-])O2)CC1(C)C	REAL300004959631	0	50	0.0	-83.48	358.02	8.63	-74.85
CC[N@@H+]1CCN(C(=O)CC[C@@H]2C[C@H](C(=O)[O-])CO2)CC1(C)C	REAL300004959632	0	50	0.0	-74.07	359.18	7.56	-66.51
CC[N@@H+]1CCN(C(=O)[C@@H]2C3C=CC(CC3)[C@@H]2C(=O)[O-])CC1(C)C	REAL300004959633	0	51	0.0	-57.51	339.69	10.02	-47.49
CC[NH+]1CCN(C(=O)C[N@H+]2CCCC(C(=O)[O-])C2)CC1(C)C	REAL300004959634	1	51	0.0	-45.89	355.96	6.80	-39.09
CCN1CCN(C(=O)C[N@@H+]2CCCC(C(=O)[O-])C2)CC1(C)C	REAL300004959634	1	51	0.0	-46.57	358.00	6.97	-39.60
CCN1CCN(C(=O)C[N@H+]2CCCC(C(=O)[O-])C2)CC1(C)C	REAL300004959634	1	51	0.0	-46.57	358.00	6.97	-39.60
CC[N@@H+]1CCN(C(=O)C2(C(=O)[O-])CC2C2=CC=CC=C2)CC1(C)C	REAL300004959635	0	50	0.0	-55.31	361.73	10.42	-44.89
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CC(C)(C)[NH2+]CC(=O)NC(CC(=O)[O-])C1=CC=CC(Cl)=C1	REAL300004968913	0	42	0.0	-67.32	342.81	6.54	-60.78
CC[NH+](CC)CC1=CC=C(C(=O)NC(CC(=O)[O-])C2=CC=CC(Cl)=C2)O1	REAL300004968915	0	49	0.0	-79.34	403.44	10.00	-69.34
O=C([O-])CC(NC(=O)CCCC[NH+]1CCCC1)C1=CC=CC(Cl)=C1	REAL300004968916	0	49	0.0	-75.37	395.19	10.14	-65.23
C[N@H+](CC(=O)NC(CC(=O)[O-])C1=CC=CC(Cl)=C1)CC1=CC=CC=C1	REAL300004968918	1	46	0.0	-73.13	380.46	10.43	-62.70
C[N@@H+](CC(=O)NC(CC(=O)[O-])C1=CC=CC(Cl)=C1)CC1=CC=CC=C1	REAL300004968918	1	46	0.0	-58.22	387.58	11.10	-47.12
O=C([O-])CC(NC(=O)C1=CN(C2=CC=[NH+]C=C2)N=C1)C1=CC=CC(Cl)=C1	REAL300004968942	1	41	0.0	-72.52	370.11	9.09	-63.43
C[NH+](C)CC1=CC(C(=O)NC(CC(=O)[O-])C2=CC=CC(Cl)=C2)=NO1	REAL300004968961	1	42	0.0	-73.03	368.87	8.61	-64.42
CC(C)[N@@H+]1CCCC1C(=O)NC(CC(=O)[O-])C1=CC=CC(Cl)=C1	REAL300004968974	0	46	0.0	-66.60	356.21	9.00	-57.60
CC(C)[N@H+]1CCCC1C(=O)NC(CC(=O)[O-])C1=CC=CC(Cl)=C1	REAL300004968974	1	46	0.0	-60.57	353.64	10.43	-50.14
C[NH+]1CCC(OCC(=O)NC(CC(=O)[O-])C2=CC=CC(Cl)=C2)CC1	REAL300004968991	0	47	0.0	-81.53	383.75	8.92	-72.61
O=C([O-])CC(NC(=O)C1=CC=C(C[NH+]2CCCCC2)O1)C1=CC=CC(Cl)=C1	REAL300004968995	0	50	0.0	-80.74	408.90	10.41	-70.33
CCC[N@@H+]1CCCC(C(=O)NC(CC(=O)[O-])C2=CC=CC(Cl)=C2)C1	REAL300004969130	0	49	0.0	-55.24	394.31	10.66	-44.58
CCC[N@H+]1CCCC(C(=O)NC(CC(=O)[O-])C2=CC=CC(Cl)=C2)C1	REAL300004969130	1	49	0.0	-71.37	387.95	9.89	-61.48
O=C([O-])CC(NC(=O)C[NH+]1CCC(CO)CC1)C1=CC=CC(Cl)=C1	REAL300004969152	1	47	0.0	-70.13	377.82	6.02	-64.11
CC(C)[N@@H+]1CCCC(C(=O)NC(CC(=O)[O-])C2=CC=CC(Cl)=C2)C1	REAL300004969316	0	49	0.0	-57.04	389.46	10.43	-46.61
CC(C)[N@H+]1CCCC(C(=O)NC(CC(=O)[O-])C2=CC=CC(Cl)=C2)C1	REAL300004969316	1	49	0.0	-63.99	383.10	9.63	-54.36
C[N@@H+]1CC(C(=O)NC(CC(=O)[O-])C2=CC=CC(Cl)=C2)C(C(F)(F)F)C1	REAL300004969317	0	43	0.0	-69.53	358.07	9.05	-60.48
C[N@H+]1CC(C(=O)NC(CC(=O)[O-])C2=CC=CC(Cl)=C2)C(C(F)(F)F)C1	REAL300004969317	1	43	0.0	-73.56	374.74	9.38	-64.18
CC1=C(C)[NH+]=C(CCC(=O)NC(CC(=O)[O-])C2=CC=CC(Cl)=C2)N1	REAL300004969338	1	44	0.0	-67.37	374.03	8.11	-59.26
C[NH+](C)CCC1=CC=CC(C(=O)NC(CC(=O)[O-])C2=CC=CC(Cl)=C2)=C1	REAL300004969708	0	49	0.0	-74.00	411.61	11.86	-62.14
C[NH+](C)CCOC1=CC=C(C(=O)NC(CC(=O)[O-])C2=CC=CC(Cl)=C2)C=C1	REAL300004969714	0	50	0.0	-85.19	411.88	10.13	-75.06
C[NH+](C)[C@H]1C[C@H](C(=O)NC(CC(=O)[O-])C2=CC=CC(Cl)=C2)C1	REAL300004969828	0	43	0.0	-57.99	360.21	9.37	-48.62
C[NH+](C)[C@H]1CC[C@@H](C(=O)NC(CC(=O)[O-])C2=CC=CC(Cl)=C2)CC1	REAL300004969832	0	49	0.0	-67.51	375.99	9.53	-57.98
CC1=[NH+]C=C2C=CC(C(=O)NC(CC(=O)[O-])C3=CC=CC(Cl)=C3)=CN12	REAL300004969836	0	41	0.0	-70.37	355.47	10.11	-60.26
CC(C)C[N@@H+]1CCCC(C(=O)NC(CC(=O)[O-])C2=CC=CC(Cl)=C2)C1	REAL300004969885	0	52	0.0	-64.11	399.05	10.77	-53.34
CC(C)C[N@H+]1CCCC(C(=O)NC(CC(=O)[O-])C2=CC=CC(Cl)=C2)C1	REAL300004969885	1	52	0.0	-65.97	405.01	10.53	-55.44
CC[N@@H+]1CCCC(C(=O)NC(CC(=O)[O-])C2=CC=CC(Cl)=C2)C1	REAL300004969886	0	46	0.0	-64.71	365.92	9.11	-55.60
CC[N@H+]1CCCC(C(=O)NC(CC(=O)[O-])C2=CC=CC(Cl)=C2)C1	REAL300004969886	1	46	0.0	-70.95	366.38	9.11	-61.84
C[N@@H+]1CCCC(C(=O)NC(CC(=O)[O-])C2=CC=CC(Cl)=C2)C1	REAL300004969891	0	43	0.0	-57.82	342.38	8.67	-49.15
C[N@H+]1CCCC(C(=O)NC(CC(=O)[O-])C2=CC=CC(Cl)=C2)C1	REAL300004969891	1	43	0.0	-72.77	348.33	8.48	-64.29
C[NH+](C)CC1=CC=C(C(=O)NC(CC(=O)[O-])C2=CC=CC(Cl)=C2)O1	REAL300004969893	1	43	0.0	-82.01	367.30	8.54	-73.47
O=C([O-])CC(NC(=O)C12CC(C1)C[N@@H+]2C1CC1)C1=CC=CC(Cl)=C1	REAL300004969901	0	45	0.0	-52.40	369.38	10.19	-42.21
O=C([O-])CC(NC(=O)C12CC(C1)C[N@H+]2C1CC1)C1=CC=CC(Cl)=C1	REAL300004969901	1	45	0.0	-64.37	368.00	9.52	-54.85
COC1=CC(C(C)NC(=O)C[N@@H+]2CCCC(C(=O)[O-])C2)=CC2=CC=CC=C21	REAL300004969982	0	53	0.0	-51.24	407.89	9.88	-41.36
COC1=CC(C(C)NC(=O)C[N@H+]2CCCC(C(=O)[O-])C2)=CC2=CC=CC=C21	REAL300004969982	1	53	0.0	-52.03	409.06	9.91	-42.12
O=C([O-])[C@@H]1CC=C[C@@H](NC(=O)C2CC[NH+](CC3=CC=CC=C3)CC2)C1	REAL300004971346	0	51	0.0	-69.39	388.64	10.51	-58.88
O=C([O-])[C@@H]1CC=C[C@@H](NC(=O)C2CCC[N@@H+]2CC2=CC=CC=C2)C1	REAL300004972128	0	48	0.0	-59.96	372.88	9.97	-49.99
O=C([O-])[C@@H]1CC=C[C@@H](NC(=O)C2CCC[N@H+]2CC2=CC=CC=C2)C1	REAL300004972128	1	48	0.0	-58.35	365.31	9.38	-48.97
O=C([O-])[C@@H]1CC=C[C@@H](NC(=O)C2CCC[N@@H+]2CC2=CC=C(Cl)C=C2)C1	REAL300004972912	1	48	0.0	-63.60	389.61	10.49	-53.11
O=C([O-])[C@@H]1CC=C[C@@H](NC(=O)C2CCC[N@H+]2CC2=CC=C(Cl)C=C2)C1	REAL300004972912	1	48	0.0	-61.42	382.01	9.90	-51.52
CC1=[NH+]C=C2CCC(C(=O)N[C@@H]3C=CC[C@@H](C(=O)[O-])C3)CN21	REAL300004972994	1	43	0.0	-57.77	333.98	7.98	-49.79
O=C([O-])[C@@H]1CC=C[C@@H](NC(=O)C(C[NH+]2CCCC2)C2=CC=CC=C2)C1	REAL300004972995	0	51	0.0	-59.00	379.57	10.02	-48.98
CC1=NC(C[NH+]2CCC(C(=O)N[C@@H]3C=CC[C@@H](C(=O)[O-])C3)CC2)=CS1	REAL300004973060	1	50	0.0	-66.75	395.72	8.52	-58.23
C[NH+](C)CCOC1=CC=C(CCC(=O)N[C@@H]2C=CC[C@@H](C(=O)[O-])C2)C=C1	REAL300004973133	0	54	0.0	-70.37	421.67	10.02	-60.35
C[N@H+](CC1=CC=CC=C1)CC1=CC=CC(C(=O)N[C@@H]2C=CC[C@@H](C(=O)[O-])C2)=C1	REAL300004973147	0	54	0.0	-73.21	421.26	12.33	-60.88
C[N@@H+](CC1=CC=CC=C1)CC1=CC=CC(C(=O)N[C@@H]2C=CC[C@@H](C(=O)[O-])C2)=C1	REAL300004973147	1	54	0.0	-72.91	421.17	12.34	-60.57
CC1(C(=O)N[C@@H]2C=CC[C@@H](C(=O)[O-])C2)CC[NH+](CC2=CC=CC=C2)CC1	REAL300004973148	0	54	0.0	-63.59	400.15	10.90	-52.69
O=C([O-])[C@@H]1CC=C[C@@H](NC(=O)C2(C(F)(F)F)CC[N@H+](CC3=CC=CC=C3)C2)C1	REAL300004973190	0	51	0.0	-66.17	401.88	10.61	-55.56
O=C([O-])[C@@H]1CC=C[C@@H](NC(=O)C2(C(F)(F)F)CC[N@@H+](CC3=CC=CC=C3)C2)C1	REAL300004973190	1	51	0.0	-66.76	402.43	10.76	-56.00
C[NH+](C)CC1(C(=O)N[C@@H]2C=CC[C@@H](C(=O)[O-])C2)CCCCC1	REAL300004973227	0	50	0.0	-60.15	355.38	8.59	-51.56
C[N@H+](CCC(=O)N[C@@H]1C=CC[C@@H](C(=O)[O-])C1)C1CCCCC1	REAL300004973230	0	50	0.0	-63.59	364.76	8.84	-54.75
C[N@@H+](CCC(=O)N[C@@H]1C=CC[C@@H](C(=O)[O-])C1)C1CCCCC1	REAL300004973230	1	50	0.0	-63.74	364.76	8.84	-54.90
O=C([O-])[C@@H]1CC=C[C@@H](NC(=O)C2CCCC[N@@H+]2CC2=CC=C(F)C=C2)C1	REAL300004973254	1	51	0.0	-62.70	383.26	10.32	-52.38
O=C([O-])[C@@H]1CC=C[C@@H](NC(=O)C2CCCC[N@H+]2CC2=CC=C(F)C=C2)C1	REAL300004973254	1	51	0.0	-59.96	391.36	10.47	-49.49
O=C([O-])[C@@H]1CC=C[C@@H](NC(=O)C2CCC[N@@H+]2CC2=CC=C(F)C=C2)C1	REAL300004973255	1	48	0.0	-64.62	379.29	10.04	-54.58
O=C([O-])[C@@H]1CC=C[C@@H](NC(=O)C2CCC[N@H+]2CC2=CC=C(F)C=C2)C1	REAL300004973255	1	48	0.0	-62.26	371.69	9.45	-52.81
O=C([O-])[C@@H]1CC=C[C@@H](NC(=O)C2=CC=C(NC3=CC=[NH+]C=C3)C=C2)C1	REAL300004973310	0	44	0.0	-67.78	356.82	7.91	-59.87
C[NH+](C)CCN1N=CC(C(=O)N[C@@H]2C=CC[C@@H](C(=O)[O-])C2)=C1C1=CC=CC=C1	REAL300004973315	0	54	0.0	-73.48	420.79	10.02	-63.46
O=C([O-])[C@@H]1CC=C[C@@H](NC(=O)C2CCCC[N@@H+]2C2CCCC2)C1	REAL300004973341	0	51	0.0	-56.43	359.01	9.19	-47.24
O=C([O-])[C@@H]1CC=C[C@@H](NC(=O)C2CCCC[N@H+]2C2CCCC2)C1	REAL300004973341	1	51	0.0	-55.39	365.17	9.10	-46.29
O=C([O-])[C@@H]1CC=C[C@@H](NC(=O)C2CCC([NH+]3CCOCC3)CC2)C1	REAL300004973342	0	52	0.0	-68.83	379.28	7.55	-61.28
O=C([O-])[C@@H]1CC=C[C@@H](NC(=O)CCCC[NH+]2CCOCC2)C1	REAL300004973370	1	48	0.0	-69.14	365.31	6.84	-62.30
CC[N@H+](CC1=CC=C(C(=O)N[C@@H]2C=CC[C@@H](C(=O)[O-])C2)C=C1)C(C)C	REAL300004973371	0	53	0.0	-67.82	390.72	10.19	-57.63
CC[N@@H+](CC1=CC=C(C(=O)N[C@@H]2C=CC[C@@H](C(=O)[O-])C2)C=C1)C(C)C	REAL300004973371	1	53	0.0	-68.01	385.37	9.94	-58.07
O=C([O-])[C@@H]1CC=C[C@@H](NC(=O)C2CC[N@H+](CC3=CC=CC=C3)C2)C1	REAL300004973394	0	48	0.0	-65.19	370.70	9.65	-55.54
O=C([O-])[C@@H]1CC=C[C@@H](NC(=O)C2CC[N@@H+](CC3=CC=CC=C3)C2)C1	REAL300004973394	1	48	0.0	-64.61	372.74	9.76	-54.85
O=C([O-])[C@@H]1CC=C[C@@H](NC(=O)C2CC[NH+](C3CCSC3)CC2)C1	REAL300004973395	0	49	0.0	-71.12	371.46	9.15	-61.97
C[NH+]1CCN(C(C(=O)N[C@@H]2C=CC[C@@H](C(=O)[O-])C2)C2=CC=CC=C2)CC1	REAL300004973417	1	53	0.0	-63.95	402.89	8.40	-55.55
O=C([O-])[C@@H]1CC=C[C@@H](NC(=O)CC2([NH+]3CCOCC3)CCCC2)C1	REAL300004973418	0	52	0.0	-63.78	363.08	7.11	-56.67
CC(C(=O)N[C@@H]1C=CC[C@@H](C(=O)[O-])C1)[N@H+](C)CC1=CC=CC=C1	REAL300004973421	0	47	0.0	-60.16	361.40	9.24	-50.92
CC(C(=O)N[C@@H]1C=CC[C@@H](C(=O)[O-])C1)[N@@H+](C)CC1=CC=CC=C1	REAL300004973421	1	47	0.0	-59.07	361.11	9.24	-49.83
O=C([O-])[C@@H]1CC=C[C@@H](NC(=O)C2CCC[N@H+](CCC3=CC=CC=C3)C2)C1	REAL300004973431	0	54	0.0	-67.06	410.01	11.31	-55.75
O=C([O-])[C@@H]1CC=C[C@@H](NC(=O)C2CCC[N@@H+](CCC3=CC=CC=C3)C2)C1	REAL300004973431	1	54	0.0	-62.76	405.00	11.54	-51.22
C[NH+](C)CC1=CC=C(C(=O)N[C@@H]2C=CC[C@@H](C(=O)[O-])C2)C=N1	REAL300004973462	0	43	0.0	-70.30	341.52	7.29	-63.01
CCC[NH+](CCC)CCCC(=O)N[C@@H]1C=CC[C@@H](C(=O)[O-])C1	REAL300004973473	0	52	0.0	-65.43	390.11	9.49	-55.94
O=C([O-])[C@@H]1CC=C[C@@H](NC(=O)C(C2=CC=CC=C2)[NH+]2CCC(O)CC2)C1	REAL300004973474	1	52	0.0	-58.54	394.35	7.20	-51.34
CC[N@H+](C)C(C(=O)N[C@@H]1C=CC[C@@H](C(=O)[O-])C1)C1=CC=CC=C1	REAL300004973475	0	47	0.0	-57.41	353.71	9.18	-48.23
CC[N@@H+](C)C(C(=O)N[C@@H]1C=CC[C@@H](C(=O)[O-])C1)C1=CC=CC=C1	REAL300004973475	1	47	0.0	-56.23	360.98	9.40	-46.83
CC[NH+](CC)C(C(=O)N[C@@H]1C=CC[C@@H](C(=O)[O-])C1)C1=CC=CC=C1	REAL300004973480	0	50	0.0	-55.58	366.57	9.42	-46.16
C[NH+](C)C(C(=O)N[C@@H]1C=CC[C@@H](C(=O)[O-])C1)C1=CC=C(Cl)C=C1	REAL300004973486	1	44	0.0	-63.16	359.04	9.29	-53.87
O=C([O-])[C@@H]1CC=C[C@@H](NC(=O)C2=CC=C(C[NH+]3CCCC3)C=C2)C1	REAL300004973500	0	48	0.0	-70.56	370.55	9.92	-60.64
O=C([O-])[C@@H]1CC=C[C@@H](NC(=O)C2=CC=CC(C[NH+]3CCCCC3)=C2)C1	REAL300004973507	0	51	0.0	-68.08	386.11	10.59	-57.49
CCN1CCC([NH+]2CCC(C(=O)N[C@@H]3C=CC[C@@H](C(=O)[O-])C3)CC2)CC1	REAL300004973513	0	59	0.0	-66.24	422.42	8.21	-58.03
CC1C[NH+](CC2=CC=C(C(=O)N[C@@H]3C=CC[C@@H](C(=O)[O-])C3)C=C2)CC(C)O1	REAL300004973520	1	55	0.0	-74.17	420.61	9.66	-64.51
O=C(CC1C[N@H+](CC2=CC=CC=C2)CCO1)N[C@@H]1C=CC[C@@H](C(=O)[O-])C1	REAL300004973529	1	52	0.0	-71.20	391.49	9.28	-61.92
O=C(CC1C[N@@H+](CC2=CC=CC=C2)CCO1)N[C@@H]1C=CC[C@@H](C(=O)[O-])C1	REAL300004973529	1	52	0.0	-71.53	400.64	9.79	-61.74
O=C([O-])[C@@H]1CC=C[C@@H](NC(=O)C2CCCC[N@@H+]2CC2=CC=CC=C2)C1	REAL300004973544	0	51	0.0	-58.38	376.83	10.25	-48.13
O=C([O-])[C@@H]1CC=C[C@@H](NC(=O)C2CCCC[N@H+]2CC2=CC=CC=C2)C1	REAL300004973544	1	51	0.0	-56.03	384.94	10.40	-45.63
CC1=C(C(=O)N[C@@H]2C=CC[C@@H](C(=O)[O-])C2)C=NN1C1=CC=[NH+]C=C1	REAL300004973546	1	42	0.0	-74.34	342.11	7.14	-67.20
O=C([O-])[C@@H]1CC=C[C@@H](NC(=O)C2=CC=C(C[NH+]3CCCCC3)C=C2)C1	REAL300004973554	0	51	0.0	-71.12	387.29	10.63	-60.49
O=C([O-])[C@@H]1CC=C[C@@H](NC(=O)C2=NOC(C[NH+]3CCCC3)=C2)C1	REAL300004973565	1	44	0.0	-73.61	350.88	7.42	-66.19
C[NH+](C)CCC1=CC=C(C(=O)N[C@@H]2C=CC[C@@H](C(=O)[O-])C2)C=C1	REAL300004973566	0	47	0.0	-74.00	368.22	9.61	-64.39
O=C([O-])[C@@H]1CC=C[C@@H](NC(=O)C2C[N@H+](CC3=CC=CC=C3)CCO2)C1	REAL300004973574	1	49	0.0	-61.93	374.61	9.14	-52.79
O=C([O-])[C@@H]1CC=C[C@@H](NC(=O)C2C[N@@H+](CC3=CC=CC=C3)CCO2)C1	REAL300004973574	1	49	0.0	-64.78	373.42	9.07	-55.71
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CC[NH+](CC)C(C(=O)N[C@@H]1C=CC[C@@H](C(=O)[O-])C1)C1=CC=CC(C(F)(F)F)=C1	REAL300004974009	0	53	0.0	-62.50	400.71	10.39	-52.11
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C[NH+](C)CCOC1=CC=C(C=CC(=O)N[C@@H]2C=CC[C@@H](C(=O)[O-])C2)C=C1	REAL300004974178	0	52	0.0	-71.57	408.86	9.70	-61.87
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CC(C)C[N@@H+]1CCCC(C(=O)N[C@@H]2C=CC[C@@H](C(=O)[O-])C2)C1	REAL300004975162	0	50	0.0	-62.35	368.75	8.98	-53.37
CC(C)C[N@H+]1CCCC(C(=O)N[C@@H]2C=CC[C@@H](C(=O)[O-])C2)C1	REAL300004975162	1	50	0.0	-62.35	368.75	8.98	-53.37
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CC1([NH+]2CCOCC2)CCC(NC(=O)CC2CCC(C(=O)[O-])CC2)CC1	REAL300004992976	0	60	0.0	-78.60	413.43	8.23	-70.37
CC1([NH+]2CCOCC2)CCC(NC(=O)C23CCC(C(=O)[O-])(CC2)C3)CC1	REAL300004992977	0	58	0.0	-81.55	402.59	7.68	-73.87
CC1([NH+]2CCOCC2)CCC(NC(=O)C23CCC(C(=O)[O-])(CC2)CC3)CC1	REAL300004992978	0	61	0.0	-76.91	412.21	8.18	-68.73
CC(C)(CC(=O)[O-])CC(=O)NC1CCC(C)([NH+]2CCOCC2)CC1	REAL300004992979	0	56	0.0	-75.14	373.35	7.13	-68.01
CC1([NH+]2CCOCC2)CCC(NC(=O)CCCC(=O)[O-])CC1	REAL300004992980	0	50	0.0	-78.86	351.01	6.30	-72.56
CC(CC(=O)[O-])CC(=O)NC1CCC(C)([NH+]2CCOCC2)CC1	REAL300004992981	0	53	0.0	-77.23	363.60	6.75	-70.48
CC1([NH+]2CCOCC2)CCC(NC(=O)C2=CC=NC3=C(C(=O)[O-])C=NN32)CC1	REAL300004992982	0	53	0.0	-78.92	390.50	6.58	-72.34
CC1([NH+]2CCOCC2)CCC(NC(=O)C2=C(CC(=O)[O-])C3=CC=CC=C3N2)CC1	REAL300004992983	0	58	0.0	-87.65	416.35	8.40	-79.25
CC1([NH+]2CCOCC2)CCC(NC(=O)C2=NOC(C(=O)[O-])=C2)CC1	REAL300004992984	0	47	0.0	-62.43	345.07	5.28	-57.15
CC1([NH+]2CCOCC2)CCC(NC(=O)C2(C(=O)[O-])CCCC2)CC1	REAL300004992985	0	54	0.0	-52.52	366.01	7.31	-45.21
CC1=C(C(=O)NC2CCC(C)([NH+]3CCOCC3)CC2)C=C(C(=O)[O-])O1	REAL300004992986	0	51	0.0	-70.11	371.76	6.41	-63.70
CC1=C(C(=O)[O-])OC(C(=O)NC2CCC(C)([NH+]3CCOCC3)CC2)=C1	REAL300004992987	0	51	0.0	-59.22	368.55	6.65	-52.57
CC1([NH+]2CCOCC2)CCC(NC(=O)CN2C=C(C(=O)[O-])C=N2)CC1	REAL300004992988	0	51	0.0	-87.26	370.95	5.85	-81.41
CC1([NH+]2CCOCC2)CCC(NC(=O)C2=CC=C(C=CC(=O)[O-])O2)CC1	REAL300004992989	0	52	0.0	-62.71	383.75	7.28	-55.43
CC1([NH+]2CCOCC2)CCC(NC(=O)C2(C(=O)[O-])CC3(CCC3)C2)CC1	REAL300004992990	0	58	0.0	-60.76	399.77	8.01	-52.75
CC1([NH+]2CCOCC2)CCC(NC(=O)C2=CC=C(OCC(=O)[O-])C=C2)CC1	REAL300004992991	0	55	0.0	-75.16	399.64	7.58	-67.58
CC1([NH+]2CCOCC2)CCC(NC(=O)CCSCC(=O)[O-])CC1	REAL300004992992	0	51	0.0	-72.84	374.04	6.88	-65.96
CC1([NH+]2CCOCC2)CCC(NC(=O)C2=CC=C(C(=O)[O-])C=N2)CC1	REAL300004992993	0	50	0.0	-63.43	361.61	5.96	-57.47
CC1([NH+]2CCOCC2)CCC(NC(=O)COCC(=O)[O-])CC1	REAL300004992994	0	48	0.0	-81.10	343.14	5.55	-75.55
CN1N=C(C(=O)[O-])C=C1C(=O)NC1CCC(C)([NH+]2CCOCC2)CC1	REAL300004992995	0	51	0.0	-70.83	366.60	5.33	-65.50
C[C@@H]1C[C@H](C(=O)NC2CCC(C)([NH+]3CCOCC3)CC2)O[C@H]1C(=O)[O-]	REAL300004992996	0	55	0.0	-80.64	386.45	7.17	-73.47
CC(C)(CCC(=O)[O-])C(=O)NC1CCC(C)([NH+]2CCOCC2)CC1	REAL300004992997	0	56	0.0	-78.07	386.60	6.85	-71.22
CC1([NH+]2CCOCC2)CCC(NC(=O)C2=CC=C(CC(=O)[O-])C=C2)CC1	REAL300004992998	0	54	0.0	-73.05	390.82	8.06	-64.99
CC1([NH+]2CCOCC2)CCC(NC(=O)C2=CC=C(C=CC(=O)[O-])C=C2)CC1	REAL300004992999	0	55	0.0	-76.80	400.71	8.57	-68.23
CC1([NH+]2CCOCC2)CCC(NC(=O)C=CC2=CC(C(=O)[O-])=CO2)CC1	REAL300004993000	0	52	0.0	-76.64	383.27	7.13	-69.51
CC1([NH+]2CCOCC2)CCC(NC(=O)C2=CC=CC=C2CCC(=O)[O-])CC1	REAL300004993001	0	57	0.0	-86.66	399.19	9.22	-77.44
CC1([NH+]2CCOCC2)CCC(NC(=O)COCC2=C(C(=O)[O-])N=CO2)CC1	REAL300004993002	0	54	0.0	-84.50	401.40	3.04	-81.46
CC1([NH+]2CCOCC2)CCC(NC(=O)C=CC2=CC=C(C(=O)[O-])O2)CC1	REAL300004993003	0	52	0.0	-70.20	384.81	7.51	-62.69
CC1([NH+]2CCOCC2)CCC(NC(=O)[C@H]2CC[C@@H](C(=O)[O-])C2)CC1	REAL300004993004	0	54	0.0	-83.05	371.87	7.23	-75.82
CC1=CC=C(C(=O)NC2CCC(C)([NH+]3CCOCC3)CC2)C=C1C(=O)[O-]	REAL300004993005	0	54	0.0	-88.15	380.19	8.24	-79.91
CC1([NH+]2CCOCC2)CCC(NC(=O)C2=CN=CC(C(=O)[O-])=C2)CC1	REAL300004993006	0	50	0.0	-78.93	359.37	5.90	-73.03
CC1=NC=C(C(=O)[O-])C=C1C(=O)NC1CCC(C)([NH+]2CCOCC2)CC1	REAL300004993007	0	53	0.0	-64.80	380.08	6.14	-58.66
CC1([NH+]2CCOCC2)CCC(NC(=O)CN2C=CC(C(=O)[O-])=N2)CC1	REAL300004993008	0	51	0.0	-98.23	370.28	5.86	-92.37
CC1([NH+]2CCOCC2)CCC(NC(=O)CCCN2C=CC(C(=O)[O-])=N2)CC1	REAL300004993009	0	57	0.0	-91.61	418.32	6.83	-84.78
CC1([NH+]2CCOCC2)CCC(NC(=O)[C@H]2CC[C@H]2C(=O)[O-])CC1	REAL300004993010	0	51	0.0	-66.36	352.39	6.51	-59.85
CC1([NH+]2CCOCC2)CCC(NC(=O)[C@H]2CC[C@@H](CCC(=O)[O-])O2)CC1	REAL300004993011	0	58	0.0	-87.19	407.75	7.61	-79.58
CC1([NH+]2CCOCC2)CCC(NC(=O)CC[C@@H]2C[C@H](C(=O)[O-])CO2)CC1	REAL300004993012	0	58	0.0	-74.44	411.45	6.08	-68.36
CC1([NH+]2CCOCC2)CCC(NC(=O)[C@H]2CC[C@H]2C(=O)[O-])CC1	REAL300004993013	0	51	0.0	-66.36	352.39	6.51	-59.85
CC1([NH+]2CCOCC2)CCC(NC(=O)[C@H]2C[C@H]2C(=O)[O-])CC1	REAL300004993014	0	48	0.0	-81.71	338.01	6.19	-75.52
CC1=C(C(=O)NC2CCC(C)([NH+]3CCOCC3)CC2)OC(C(=O)[O-])=C1	REAL300004993015	0	51	0.0	-59.13	368.45	6.76	-52.37
CC1([NH+]2CCOCC2)CCC(NC(=O)[C@@H]2C3C=CC(CC3)[C@@H]2C(=O)[O-])CC1	REAL300004993016	0	59	0.0	-66.34	400.12	8.46	-57.88
CCC(C(=O)[O-])C(=O)NC1CCC(C)([NH+]2CCOCC2)CC1	REAL300004993017	0	50	0.0	-49.77	342.02	6.16	-43.61
CC(C)C(C(=O)[O-])C(=O)NC1CCC(C)([NH+]2CCOCC2)CC1	REAL300004993018	0	53	0.0	-68.97	359.58	6.44	-62.53
CC1([NH+]2CCOCC2)CCC(NC(=O)[C@H]2CCCC[C@H]2C(=O)[O-])CC1	REAL300004993019	0	57	0.0	-77.28	382.01	8.05	-69.23
CC1([NH+]2CCOCC2)CCC(NC(=O)CN2CCCC(C(=O)[O-])C2)CC1	REAL300004993020	1	59	0.0	-72.54	403.38	5.73	-66.81
CC1([NH+]2CCOCC2)CCC(NC(=O)[C@@H]2C[C@H]2C(=O)[O-])CC1	REAL300004993021	0	48	0.0	-72.78	345.01	5.79	-66.99
CC1([NH+]2CCOCC2)CCC(NC(=O)C2(C(=O)[O-])CC2C2=CC=CC=C2)CC1	REAL300004993022	0	58	0.0	-58.76	408.63	9.09	-49.67
CC1([NH+]2CCOCC2)CCC(NC(=O)C2=C(CC(=O)[O-])C3=CC=CC=C3N2)CC1	REAL300004993023	0	58	0.0	-87.65	416.35	8.40	-79.25
CC1([NH+]2CCOCC2)CCC(NC(=O)CN2C=C(C(=O)[O-])C3=CC=CC=C32)CC1	REAL300004993024	0	58	0.0	-97.13	422.22	9.82	-87.31
CC1([NH+]2CCOCC2)CCC(NC(=O)C2CC3(CC3C(=O)[O-])C2)CC1	REAL300004993025	0	55	0.0	-78.30	385.28	8.02	-70.28
CC1([NH+]2CCOCC2)CCC(NC(=O)[C@H]2C[C@@H](C(=O)[O-])C2)CC1	REAL300004993026	0	51	0.0	-76.69	356.30	6.70	-69.99
CC(C)[C@@]1(C(=O)[O-])C[C@@H]1C(=O)NC1CCC(C)([NH+]2CCOCC2)CC1	REAL300004993027	0	57	0.0	-77.05	401.89	8.32	-68.73
CC1=CC=C(C(=O)[O-])C=C1C(=O)NC1CCC(C)([NH+]2CCOCC2)CC1	REAL300004993028	0	54	0.0	-67.11	384.65	7.95	-59.16
CC1(C(=O)[O-])CC(C(=O)NC2CCC(C)([NH+]3CCOCC3)CC2)C1	REAL300004993029	0	54	0.0	-66.16	373.38	7.11	-59.05
CC1([NH+]2CCOCC2)CCC(NC(=O)C2=C(C(=O)[O-])SC=C2)CC1	REAL300004993030	0	48	0.0	-86.07	351.28	7.64	-78.43
CC1([NH+]2CCOCC2)CCC(NC(=O)C2=CC(C(=O)[O-])=NN2)CC1	REAL300004993031	0	48	0.0	-79.84	352.50	3.70	-76.14
CC1=C(C(=O)[O-])C=NC=C1C(=O)NC1CCC(C)([NH+]2CCOCC2)CC1	REAL300004993032	0	53	0.0	-76.54	369.84	6.47	-70.07
CCCC(C(=O)[O-])C(=O)NC1CCC(C)([NH+]2CCOCC2)CC1	REAL300004993033	0	53	0.0	-49.87	363.52	6.92	-42.95
CC1=CC(C(=O)[O-])=CC=C1C(=O)NC1CCC(C)([NH+]2CCOCC2)CC1	REAL300004993034	0	54	0.0	-74.91	380.23	8.38	-66.53
CC1([NH+]2CCOCC2)CCC(NC(=O)C2=CC=C(C(=O)[O-])C=C2Cl)CC1	REAL300004993035	0	51	0.0	-74.33	376.68	8.21	-66.12
CC1([NH+]2CCOCC2)CCC(NC(=O)C2CC3(CC(C(=O)[O-])C3)C2)CC1	REAL300004993036	0	58	0.0	-77.08	409.59	8.13	-68.95
COC1=CC(C(=O)[O-])=NC(C(=O)NC2CCC(C)([NH+]3CCOCC3)CC2)=C1	REAL300004993037	0	54	0.0	-54.66	392.05	5.28	-49.38
CN1C(C(=O)[O-])=CC=C1C(=O)NC1CCC(C)([NH+]2CCOCC2)CC1	REAL300004993038	0	52	0.0	-75.98	366.74	6.91	-69.07
CC1([NH+]2CCOCC2)CCC(NC(=O)C2(C(=O)[O-])CC=CC2)CC1	REAL300004993039	0	52	0.0	-63.15	365.10	6.83	-56.32
CC1([NH+]2CCOCC2)CCC(NC(=O)C2=CC=C(CCC(=O)[O-])C=C2)CC1	REAL300004993040	0	57	0.0	-74.54	412.21	8.86	-65.68
CC1=NNC(C(=O)NC2CCC(C)([NH+]3CCOCC3)CC2)=C1C(=O)[O-]	REAL300004993041	0	51	0.0	-80.90	359.73	5.50	-75.40
CC1([NH+]2CCOCC2)CCC(NC(=O)CC2(CC(=O)[O-])CC2)CC1	REAL300004993042	0	54	0.0	-69.63	380.19	7.01	-62.62
CC1([NH+]2CCOCC2)CCC(NC(=O)C2CC3(C2)C(C(=O)[O-])C3(F)F)CC1	REAL300004993043	0	55	0.0	-76.77	398.28	8.20	-68.57
CC1([NH+]2CCOCC2)CCC(NC(=O)C2=CSC(C(=O)[O-])=N2)CC1	REAL300004993044	0	47	0.0	-55.09	353.88	4.85	-50.24
COC(C(=O)[O-])C(=O)NC1CCC(C)([NH+]2CCOCC2)CC1	REAL300004993045	0	48	0.0	-55.18	339.57	5.43	-49.75
C[C@]1(C(=O)NC2CCC(C)([NH+]3CCOCC3)CC2)C[C@H]1C(=O)[O-]	REAL300004993046	0	51	0.0	-79.19	364.00	6.22	-72.97
CC1=C(C(=O)NC2CCC(C)([NH+]3CCOCC3)CC2)C=C(C(=O)[O-])S1	REAL300004993047	0	51	0.0	-60.41	374.63	7.55	-52.86
CC1=C(C(=O)[O-])C=CC(F)=C1C(=O)NC1CCC(C)([NH+]2CCOCC2)CC1	REAL300004993048	0	54	0.0	-66.81	388.13	7.99	-58.82
CC1([NH+]2CCOCC2)CCC(NC(=O)CCC2=CC=CN=C2C(=O)[O-])CC1	REAL300004993049	0	56	0.0	-75.71	397.77	7.14	-68.57
CC1([NH+]2CCOCC2)CCC(NC(=O)C23CC(C(=O)[O-])(C2)CO3)CC1	REAL300004993050	0	53	0.0	-68.53	374.52	5.24	-63.29
CC1([NH+]2CCOCC2)CCC(NC(=O)/C=C/C2=CC=C(C(=O)[O-])C=C2)CC1	REAL300004993051	0	55	0.0	-79.87	398.72	8.90	-70.97
CC1CC1(C(=O)[O-])C(=O)NC1CCC(C)([NH+]2CCOCC2)CC1	REAL300004993052	0	51	0.0	-59.75	359.39	6.47	-53.28
CC1([NH+]2CCOCC2)CCC(NC(=O)C2(C(=O)[O-])CC3(CCC3)C2)CC1	REAL300004993053	0	58	0.0	-60.76	399.77	8.01	-52.75
CN1N=CC(C(=O)[O-])=C1C(=O)NC1CCC(C)([NH+]2CCOCC2)CC1	REAL300004993054	0	51	0.0	-75.69	374.54	4.70	-70.99
CC1([NH+]2CCOCC2)CCC(NC(=O)C2=CC3=C(N2)C(C(=O)[O-])=CS3)CC1	REAL300004993055	0	52	0.0	-61.19	389.37	6.70	-54.49
CC1([NH+]2CCOCC2)CCC(NC(=O)C2=CC3=C(C=C(C(=O)[O-])S3)N2)CC1	REAL300004993056	0	52	0.0	-76.00	389.56	6.82	-69.18
CC1([NH+]2CCOCC2)CCC(NC(=O)C2=CC3=C(N2)C(C(=O)[O-])=CO3)CC1	REAL300004993057	0	52	0.0	-63.37	380.73	5.83	-57.54
CC1=C(C(=O)[O-])C=CC=C1C(=O)NC1CCC(C)([NH+]2CCOCC2)CC1	REAL300004993058	0	54	0.0	-85.43	374.35	8.26	-77.17
CC1([NH+]2CCOCC2)CCC(NC(=O)C=CC2=CC=C(C(=O)[O-])N=C2)CC1	REAL300004993059	0	54	0.0	-80.58	398.93	6.69	-73.89
C=C1CCC1(C(=O)[O-])C(=O)NC1CCC(C)([NH+]2CCOCC2)CC1	REAL300004993060	0	52	0.0	-58.57	365.58	7.05	-51.52
CC1([NH+]2CCOCC2)CCC(NC(=O)C2=CC(C(=O)[O-])=CS2)CC1	REAL300004993061	0	48	0.0	-81.64	357.42	6.72	-74.92
CC1([NH+]2CCOCC2)CCC(NC(=O)[C@@H]2[C@H]3CC[C@H](O3)[C@@H]2C(=O)[O-])CC1	REAL300004993062	0	56	0.0	-67.97	381.32	6.30	-61.67
CC1([NH+]2CCOCC2)CCC(NC(=O)C2=CC=CC3=C(C(=O)[O-])C=CC=C23)CC1	REAL300004993063	0	57	0.0	-83.42	400.20	9.78	-73.64
CC(C)[C@]1(C(=O)NC2CCC(C)([NH+]3CCOCC3)CC2)C[C@H]1C(=O)[O-]	REAL300004993064	0	57	0.0	-78.36	397.60	7.40	-70.96
CC1=CC(C(=O)[O-])=CC=C1CC(=O)NC1CCC(C)([NH+]2CCOCC2)CC1	REAL300004993065	0	57	0.0	-86.05	410.02	8.42	-77.63
CC1([NH+]2CCOCC2)CCC(NC(=O)CC2=CC(C(=O)[O-])=CS2)CC1	REAL300004993066	0	51	0.0	-87.67	380.42	7.51	-80.16
CC1([NH+]2CCOCC2)CCC(NC(=O)CC2=CC=C(C(=O)[O-])C(F)=C2)CC1	REAL300004993067	0	54	0.0	-87.44	397.85	7.98	-79.46
CC1(C)[C@H](C(=O)[O-])[C@@H]1C(=O)NC1CCC(C)([NH+]2CCOCC2)CC1	REAL300004993068	0	54	0.0	-71.00	375.28	6.82	-64.18
CC1([NH+]2CCOCC2)CCC(NC(=O)C23CCC(C(=O)[O-])(CC2)CC3)CC1	REAL300004993069	0	61	0.0	-76.91	412.21	8.18	-68.73
C[C@@]12CSC[C@@H]1CN(C(=O)C[N@@H+]1CCCC(C(=O)[O-])C1)C2	REAL300004993112	0	45	0.0	-49.48	340.00	8.56	-40.92
C[C@@]12CSC[C@@H]1CN(C(=O)C[N@H+]1CCCC(C(=O)[O-])C1)C2	REAL300004993112	1	45	0.0	-49.47	336.16	8.64	-40.83
C[C@@H]1CN(C(=O)C[N@@H+]2CCCC(C(=O)[O-])C2)C[C@H](C)N1CC(F)(F)F	REAL300004993223	0	51	0.0	-47.83	369.13	6.73	-41.10
C[C@@H]1CN(C(=O)C[N@H+]2CCCC(C(=O)[O-])C2)C[C@H](C)N1CC(F)(F)F	REAL300004993223	1	51	0.0	-48.24	370.23	6.76	-41.48
CC1=CC=C(C)C(C2CCN(C(=O)C[N@@H+]3CCCC(C(=O)[O-])C3)CC2)=C1	REAL300004993354	0	56	0.0	-48.19	410.81	12.19	-36.00
CC1=CC=C(C)C(C2CCN(C(=O)C[N@H+]3CCCC(C(=O)[O-])C3)CC2)=C1	REAL300004993354	1	56	0.0	-44.99	403.31	11.71	-33.28
CC1(C)CC2(CC(NC(=O)C[N@@H+]3CCCC(C(=O)[O-])C3)C2)CO1	REAL300004993495	0	51	0.0	-50.89	374.71	7.10	-43.79
CC1(C)CC2(CC(NC(=O)C[N@H+]3CCCC(C(=O)[O-])C3)C2)CO1	REAL300004993495	1	51	0.0	-50.07	380.63	7.12	-42.95
O=C([O-])C1=CC=C(C(=O)N2CCC3C2CCC[N@H+]3CCO)C=C1	REAL300004993537	0	45	0.0	-75.80	337.74	5.91	-69.89
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O=C([O-])C1=CC=C(/C=C/C(=O)N2CCC3C2CCC[N@@H+]3CCO)C=C1	REAL300004993642	1	49	0.0	-78.99	376.63	7.15	-71.84
O=C([O-])C1(C(=O)N2CCC3C2CCC[N@H+]3CCO)CC2(CCC2)C1	REAL300004993643	0	52	0.0	-61.39	358.19	6.14	-55.25
O=C([O-])C1(C(=O)N2CCC3C2CCC[N@@H+]3CCO)CC2(CCC2)C1	REAL300004993643	1	52	0.0	-63.65	363.00	5.77	-57.88
CN1N=CC(C(=O)[O-])=C1C(=O)N1CCC2C1CCC[N@@H+]2CCO	REAL300004993644	0	45	0.0	-73.21	338.73	2.83	-70.38
CN1N=CC(C(=O)[O-])=C1C(=O)N1CCC2C1CCC[N@H+]2CCO	REAL300004993644	1	45	0.0	-75.62	336.65	3.23	-72.39
O=C([O-])C1=CSC2=C1NC(C(=O)N1CCC3C1CCC[N@H+]3CCO)=C2	REAL300004993645	0	46	0.0	-66.97	351.17	4.88	-62.09
O=C([O-])C1=CSC2=C1NC(C(=O)N1CCC3C1CCC[N@@H+]3CCO)=C2	REAL300004993645	1	46	0.0	-67.03	362.55	5.09	-61.94
O=C([O-])C1=CC2=C(C=C(C(=O)N3CCC4C3CCC[N@H+]4CCO)N2)S1	REAL300004993646	0	46	0.0	-77.39	361.13	5.53	-71.86
O=C([O-])C1=CC2=C(C=C(C(=O)N3CCC4C3CCC[N@@H+]4CCO)N2)S1	REAL300004993646	1	46	0.0	-76.38	353.10	4.69	-71.69
O=C([O-])C1=COC2=C1NC(C(=O)N1CCC3C1CCC[N@H+]3CCO)=C2	REAL300004993647	0	46	0.0	-67.84	352.32	4.50	-63.34
O=C([O-])C1=COC2=C1NC(C(=O)N1CCC3C1CCC[N@@H+]3CCO)=C2	REAL300004993647	1	46	0.0	-68.44	353.86	4.23	-64.21
CC1=C(C(=O)[O-])C=CC=C1C(=O)N1CCC2C1CCC[N@@H+]2CCO	REAL300004993648	0	48	0.0	-77.26	344.88	5.57	-71.69
CC1=C(C(=O)[O-])C=CC=C1C(=O)N1CCC2C1CCC[N@H+]2CCO	REAL300004993648	1	48	0.0	-81.08	342.17	5.88	-75.20
O=C([O-])C1=CC=C(C=CC(=O)N2CCC3C2CCC[N@H+]3CCO)C=N1	REAL300004993649	0	48	0.0	-80.09	370.59	5.70	-74.39
O=C([O-])C1=CC=C(C=CC(=O)N2CCC3C2CCC[N@@H+]3CCO)C=N1	REAL300004993649	1	48	0.0	-79.95	372.29	5.39	-74.56
C=C1CCC1(C(=O)[O-])C(=O)N1CCC2C1CCC[N@H+]2CCO	REAL300004993650	0	46	0.0	-59.91	331.81	5.27	-54.64
C=C1CCC1(C(=O)[O-])C(=O)N1CCC2C1CCC[N@@H+]2CCO	REAL300004993650	1	46	0.0	-62.48	333.04	4.95	-57.53
O=C([O-])C1=CSC(C(=O)N2CCC3C2CCC[N@H+]3CCO)=C1	REAL300004993651	0	42	0.0	-86.10	318.81	4.48	-81.62
O=C([O-])C1=CSC(C(=O)N2CCC3C2CCC[N@@H+]3CCO)=C1	REAL300004993651	1	42	0.0	-84.30	330.20	4.68	-79.62
O=C([O-])[C@H]1[C@@H]2CC[C@@H](O2)[C@H]1C(=O)N1CCC2C1CCC[N@H+]2CCO	REAL300004993652	0	50	0.0	-71.15	360.63	4.45	-66.70
O=C([O-])[C@H]1[C@@H]2CC[C@@H](O2)[C@H]1C(=O)N1CCC2C1CCC[N@@H+]2CCO	REAL300004993652	1	50	0.0	-67.96	351.48	4.01	-63.95
O=C([O-])C1=CC=CC2=C(C(=O)N3CCC4C3CCC[N@H+]4CCO)C=CC=C12	REAL300004993653	0	51	0.0	-80.29	376.91	7.98	-72.31
O=C([O-])C1=CC=CC2=C(C(=O)N3CCC4C3CCC[N@@H+]4CCO)C=CC=C12	REAL300004993653	1	51	0.0	-79.34	379.01	7.70	-71.64
CC(C)[C@]1(C(=O)N2CCC3C2CCC[N@@H+]3CCO)C[C@H]1C(=O)[O-]	REAL300004993654	0	51	0.0	-56.83	363.75	5.78	-51.05
CC(C)[C@]1(C(=O)N2CCC3C2CCC[N@H+]3CCO)C[C@H]1C(=O)[O-]	REAL300004993654	1	51	0.0	-67.27	363.30	5.95	-61.32
CC1=CC(C(=O)[O-])=CC=C1CC(=O)N1CCC2C1CCC[N@@H+]2CCO	REAL300004993655	0	51	0.0	-85.86	374.38	6.62	-79.24
CC1=CC(C(=O)[O-])=CC=C1CC(=O)N1CCC2C1CCC[N@H+]2CCO	REAL300004993655	1	51	0.0	-89.17	372.79	6.96	-82.21
O=C([O-])C1=CSC(CC(=O)N2CCC3C2CCC[N@H+]3CCO)=C1	REAL300004993656	0	45	0.0	-84.44	347.57	5.64	-78.80
O=C([O-])C1=CSC(CC(=O)N2CCC3C2CCC[N@@H+]3CCO)=C1	REAL300004993656	1	45	0.0	-81.99	349.30	5.29	-76.70
O=C([O-])C1=CC=C(CC(=O)N2CCC3C2CCC[N@H+]3CCO)C=C1F	REAL300004993657	0	48	0.0	-90.41	360.10	6.55	-83.86
O=C([O-])C1=CC=C(CC(=O)N2CCC3C2CCC[N@@H+]3CCO)C=C1F	REAL300004993657	1	48	0.0	-87.05	362.34	6.18	-80.87
CC1(C)[C@H](C(=O)[O-])[C@@H]1C(=O)N1CCC2C1CCC[N@@H+]2CCO	REAL300004993658	0	48	0.0	-67.93	339.45	4.98	-62.95
CC1(C)[C@H](C(=O)[O-])[C@@H]1C(=O)N1CCC2C1CCC[N@H+]2CCO	REAL300004993658	1	48	0.0	-71.26	347.33	5.84	-65.42
O=C([O-])C1=C2CCCCC2=C(C(=O)N2CCC3C2CCC[N@H+]3CCO)S1	REAL300004993659	0	52	0.0	-72.46	374.71	6.98	-65.48
O=C([O-])C1=C2CCCCC2=C(C(=O)N2CCC3C2CCC[N@@H+]3CCO)S1	REAL300004993659	1	52	0.0	-71.94	385.72	7.19	-64.75
O=C([O-])C12CCC(C(=O)N3CCC4C3CCC[N@H+]4CCO)(CC1)CC2	REAL300004993660	0	55	0.0	-78.54	364.68	6.09	-72.45
O=C([O-])C12CCC(C(=O)N3CCC4C3CCC[N@@H+]4CCO)(CC1)CC2	REAL300004993660	1	55	0.0	-76.51	366.44	5.77	-70.74
O=C([O-])C1CCC[N@H+](CC(=O)N2CCC3=CC(Cl)=CC=C32)C1	REAL300004993779	0	41	0.0	-43.69	319.78	9.23	-34.46
O=C([O-])C1CCC[N@@H+](CC(=O)N2CCC3=CC(Cl)=CC=C32)C1	REAL300004993779	1	41	0.0	-45.87	321.69	9.69	-36.18
CC1=CC(C2CCN(C(=O)C[N@@H+]3CCCC(C(=O)[O-])C3)CC2)=CC(C)=C1	REAL300004993926	0	56	0.0	-48.00	414.78	12.31	-35.69
CC1=CC(C2CCN(C(=O)C[N@H+]3CCCC(C(=O)[O-])C3)CC2)=CC(C)=C1	REAL300004993926	1	56	0.0	-44.86	407.30	11.84	-33.02
O=C([O-])C1CCC[N@@H+](CC(=O)N[C@H]2CC[C@H](CCO)CC2)C1	REAL300004994021	0	50	0.0	-49.70	369.63	5.00	-44.70
O=C([O-])C1CCC[N@H+](CC(=O)N[C@H]2CC[C@H](CCO)CC2)C1	REAL300004994021	1	50	0.0	-46.79	362.16	4.55	-42.24
CN(CC(C)(C)C[NH+](C)C)C(=O)C1=CC=CC(OCC(=O)[O-])=C1	REAL300004994053	0	49	0.0	-77.46	356.77	9.11	-68.35
CC(SC1=CC=CC=C1C(=O)N(C)CC(C)(C)C[NH+](C)C)C(=O)[O-]	REAL300004994054	0	52	0.0	-70.94	383.18	10.75	-60.19
CCOC1=CC(C(=O)N(C)CC(C)(C)C[NH+](C)C)=CC=C1OCC(=O)[O-]	REAL300004994055	0	56	0.0	-78.81	410.95	9.97	-68.84
CN(CC(C)(C)C[NH+](C)C)C(=O)CCC1=CC=C(C(=O)[O-])C=C1	REAL300004994056	0	51	0.0	-77.28	373.35	10.72	-66.56
CN(CC(C)(C)C[NH+](C)C)C(=O)C=CC1=CC=C(C(=O)[O-])C=C1	REAL300004994057	0	49	0.0	-77.04	360.98	10.41	-66.63
CN(CC(C)(C)C[NH+](C)C)C(=O)CNS(=O)(=O)C1=CC=C(C(=O)[O-])C=C1	REAL300004994058	0	53	0.0	-74.16	408.15	5.71	-68.45
CN(CC(C)(C)C[NH+](C)C)C(=O)C1=CC(C(=O)[O-])=CC([N+](=O)[O-])=C1	REAL300004994059	0	47	0.0	-65.03	356.98	9.68	-55.35
CN(CC(C)(C)C[NH+](C)C)C(=O)C1=CC(C(=O)[O-])=CC([N+](=O)[O-])=C1	REAL300004994060	0	47	0.0	-65.03	356.98	9.68	-55.35
CC1=C(C(=O)[O-])C=NN1C1=CC=C(C(=O)N(C)CC(C)(C)C[NH+](C)C)C=C1	REAL300004994061	0	55	0.0	-77.29	403.88	10.57	-66.72
CN(CC(C)(C)C[NH+](C)C)C(=O)C1=CC(C(=O)[O-])=NN1C1=CC=CC=C1	REAL300004994062	0	52	0.0	-79.23	379.59	9.95	-69.28
CN(CC(C)(C)C[NH+](C)C)C(=O)CCC1=CC=CC=C1C(=O)[O-]	REAL300004994063	0	51	0.0	-72.91	367.01	10.63	-62.28
CC1=CC(C(=O)N(C)CC(C)(C)C[NH+](C)C)=CC(C)=C1OCC(=O)[O-]	REAL300004994064	0	55	0.0	-74.94	403.86	10.82	-64.12
CN(CC(C)(C)C[NH+](C)C)C(=O)CC1=CC=CC(C(=O)[O-])=C1	REAL300004994065	0	48	0.0	-76.03	352.14	9.92	-66.11
CN(CC(C)(C)C[NH+](C)C)C(=O)C1=CC=C(C(=O)[O-])C=C1F	REAL300004994066	0	45	0.0	-70.77	337.96	9.09	-61.68
CN(CC(C)(C)C[NH+](C)C)C(=O)CC1=CC=C(C(=O)[O-])C=C1	REAL300004994067	0	48	0.0	-81.20	351.96	9.92	-71.28
CC1=NC(C(=O)N(C)CC(C)(C)C[NH+](C)C)=CC=C1C(=O)[O-]	REAL300004994068	0	47	0.0	-66.76	341.22	8.75	-58.01
CN(CC(C)(C)C[NH+](C)C)C(=O)C1=CC(Br)=CC(C(=O)[O-])=C1	REAL300004994069	0	45	0.0	-65.66	350.06	9.60	-56.06
CN(CC(C)(C)C[NH+](C)C)C(=O)C1=CC=CC(CC(=O)[O-])=C1	REAL300004994070	0	48	0.0	-73.30	348.25	9.81	-63.49
CN(CC(C)(C)C[NH+](C)C)C(=O)C1=CC=CC=C1C1=CC=CC=C1C(=O)[O-]	REAL300004994071	0	55	0.0	-80.60	391.44	12.85	-67.75
CC1=COC(CC(=O)[O-])=C1C(=O)N(C)CC(C)(C)C[NH+](C)C	REAL300004994072	0	48	0.0	-71.24	355.00	8.64	-62.60
CN(CC(C)(C)C[NH+](C)C)C(=O)CC1CCC(C(=O)[O-])CC1	REAL300004994073	0	54	0.0	-72.35	367.75	10.16	-62.19
CN(CC(C)(C)C[NH+](C)C)C(=O)C12CCC(C(=O)[O-])(CC1)C2	REAL300004994074	0	52	0.0	-81.49	353.40	9.33	-72.16
CN(CC(C)(C)C[NH+](C)C)C(=O)C12CCC(C(=O)[O-])(CC1)CC2	REAL300004994075	0	55	0.0	-75.26	366.03	9.82	-65.44
CN(CC(C)(C)C[NH+](C)C)C(=O)C1=CC=NC2=C(C(=O)[O-])C=NN21	REAL300004994076	0	47	0.0	-86.24	358.54	8.13	-78.11
CN(CC(C)(C)C[NH+](C)C)C(=O)C1=C(CC(=O)[O-])C2=CC=CC=C2N1	REAL300004994077	0	52	0.0	-78.64	384.98	9.65	-68.99
CN(CC(C)(C)C[NH+](C)C)C(=O)CC1CCCC2=CC=C(C(=O)[O-])C=C21	REAL300004994078	0	58	0.0	-71.66	408.43	12.33	-59.33
CN(CC(C)(C)C[NH+](C)C)C(=O)C1=CC=C(C=CC(=O)[O-])O1	REAL300004994079	0	46	0.0	-68.94	347.28	9.07	-59.87
CN(CC(C)(C)C[NH+](C)C)C(=O)C1(C(=O)[O-])CC2(CCC2)C1	REAL300004994080	0	52	0.0	-62.39	358.87	9.66	-52.73
CN(CC(C)(C)C[NH+](C)C)C(=O)C1=CC=C(OCC(=O)[O-])C=C1	REAL300004994081	0	49	0.0	-74.73	352.93	8.90	-65.83
CN(CC(C)(C)C[NH+](C)C)C(=O)C1CC(C(=O)[O-])=NN1C1=CC=CC=C1	REAL300004994082	0	54	0.0	-85.61	389.99	9.60	-76.01
C[C@@H]1C[C@H](C(=O)N(C)CC(C)(C)C[NH+](C)C)O[C@H]1C(=O)[O-]	REAL300004994083	0	49	0.0	-80.35	348.44	8.64	-71.71
CN(CC(C)(C)C[NH+](C)C)C(=O)C1=CC=C(CC(=O)[O-])C=C1	REAL300004994084	0	48	0.0	-69.95	354.29	9.82	-60.13
CN(CC(C)(C)C[NH+](C)C)C(=O)C1=CC=C(C=CC(=O)[O-])C=C1	REAL300004994085	0	49	0.0	-78.20	358.85	10.21	-67.99
CN(CC(C)(C)C[NH+](C)C)C(=O)C=CC1=CC(C(=O)[O-])=CO1	REAL300004994086	0	46	0.0	-73.81	345.49	8.65	-65.16
CN(CC(C)(C)C[NH+](C)C)C(=O)C1=CC=CC=C1CCC(=O)[O-]	REAL300004994087	0	51	0.0	-75.18	369.65	10.53	-64.65
CN(CC(C)(C)C[NH+](C)C)C(=O)COCC1=C(C(=O)[O-])N=CO1	REAL300004994088	0	48	0.0	-83.57	360.05	4.90	-78.67
CN(CC(C)(C)C[NH+](C)C)C(=O)C=CC1=CC=C(C(=O)[O-])O1	REAL300004994089	0	46	0.0	-71.85	347.06	9.01	-62.84
CC1=CC=C(C(=O)N(C)CC(C)(C)C[NH+](C)C)C=C1C(=O)[O-]	REAL300004994090	0	48	0.0	-78.27	338.22	9.38	-68.89
CC1=NC=C(C(=O)[O-])C=C1C(=O)N(C)CC(C)(C)C[NH+](C)C	REAL300004994091	0	47	0.0	-68.00	339.54	7.77	-60.23
CN(CC(C)(C)C[NH+](C)C)C(=O)CCCN1C=CC(C(=O)[O-])=N1	REAL300004994092	0	51	0.0	-87.83	376.98	8.78	-79.05
CN(CC(C)(C)C[NH+](C)C)C(=O)[C@H]1CC[C@@H](CCC(=O)[O-])O1	REAL300004994093	0	52	0.0	-79.25	367.42	8.94	-70.31
CN(CC(C)(C)C[NH+](C)C)C(=O)CC[C@@H]1C[C@H](C(=O)[O-])CO1	REAL300004994094	0	52	0.0	-70.43	372.98	8.19	-62.24
CN(CC(C)(C)C[NH+](C)C)C(=O)[C@@H]1C2C=CC(CC2)[C@@H]1C(=O)[O-]	REAL300004994095	0	53	0.0	-62.44	352.06	10.70	-51.74
CN(CC(C)(C)C[NH+](C)C)C(=O)CN1CCCC(C(=O)[O-])C1	REAL300004994096	1	53	0.0	-71.29	366.62	7.19	-64.10
CN(CC(C)(C)C[NH+](C)C)C(=O)C1(C(=O)[O-])CC1C1=CC=CC=C1	REAL300004994097	0	52	0.0	-67.35	374.39	10.81	-56.54
CN(CC(C)(C)C[NH+](C)C)C(=O)C1=C(CC(=O)[O-])C2=CC=CC=C2N1	REAL300004994098	0	52	0.0	-78.64	384.98	9.65	-68.99
CN(CC(C)(C)C[NH+](C)C)C(=O)CN1C=C(C(=O)[O-])C2=CC=CC=C21	REAL300004994099	0	52	0.0	-87.75	385.32	11.31	-76.44
CC1=CC=C(C(=O)[O-])C=C1C(=O)N(C)CC(C)(C)C[NH+](C)C	REAL300004994100	0	48	0.0	-72.70	341.54	9.38	-63.32
CC1=C(C(=O)[O-])C=NC=C1C(=O)N(C)CC(C)(C)C[NH+](C)C	REAL300004994101	0	47	0.0	-70.86	334.25	7.66	-63.20
CC1=CC(C(=O)[O-])=CC=C1C(=O)N(C)CC(C)(C)C[NH+](C)C	REAL300004994102	0	48	0.0	-74.50	342.87	9.50	-65.00
CN(CC(C)(C)C[NH+](C)C)C(=O)C1=CC=C(C(=O)[O-])C=C1Cl	REAL300004994103	0	45	0.0	-69.94	343.54	9.38	-60.56
CN(CC(C)(C)C[NH+](C)C)C(=O)C1CC2(CC(C(=O)[O-])C2)C1	REAL300004994104	0	52	0.0	-74.35	370.18	10.19	-64.16
COC1=CC(C(=O)[O-])=NC(C(=O)N(C)CC(C)(C)C[NH+](C)C)=C1	REAL300004994105	0	48	0.0	-63.12	354.85	7.56	-55.56
CN(CC(C)(C)C[NH+](C)C)C(=O)C1=CC=C(CCC(=O)[O-])C=C1	REAL300004994106	0	51	0.0	-73.05	375.69	10.62	-62.43
CN(CC(C)(C)C[NH+](C)C)C(=O)C1CC2(C1)C(C(=O)[O-])C2(F)F	REAL300004994107	0	49	0.0	-70.65	355.83	10.24	-60.41
CC1=C(C(=O)N(C)CC(C)(C)C[NH+](C)C)C=C(C(=O)[O-])S1	REAL300004994108	0	45	0.0	-70.25	338.36	8.82	-61.43
CN(CC(C)(C)C[NH+](C)C)C(=O)C1=CC2=C(SC(C(=O)[O-])=C2)S1	REAL300004994109	0	45	0.0	-78.03	354.92	9.43	-68.60
COC1=CC(C(=O)[O-])=C(Cl)C(C(=O)N(C)CC(C)(C)C[NH+](C)C)=C1	REAL300004994110	0	49	0.0	-74.26	364.50	8.62	-65.64
CC1=C(C(=O)[O-])C=CC(F)=C1C(=O)N(C)CC(C)(C)C[NH+](C)C	REAL300004994111	0	48	0.0	-67.74	346.43	9.40	-58.34
CN(CC(C)(C)C[NH+](C)C)C(=O)C1=CC2=C(C(=O)[O-])C=CC=C2S1	REAL300004994112	0	48	0.0	-84.29	360.39	10.13	-74.16
CN(CC(C)(C)C[NH+](C)C)C(=O)CCC1=CC=CN=C1C(=O)[O-]	REAL300004994113	0	50	0.0	-76.66	361.25	8.68	-67.98
CN(CC(C)(C)C[NH+](C)C)C(=O)/C=C/C1=CC=C(C(=O)[O-])C=C1	REAL300004994114	0	49	0.0	-77.03	360.98	10.41	-66.62
CN(CC(C)(C)C[NH+](C)C)C(=O)C1(C(=O)[O-])CC2(CCC2)C1	REAL300004994115	0	52	0.0	-62.39	358.87	9.66	-52.73
CN(CC(C)(C)C[NH+](C)C)C(=O)C1=CC2=C(N1)C(C(=O)[O-])=CS2	REAL300004994116	0	46	0.0	-68.76	352.01	8.69	-60.07
CN(CC(C)(C)C[NH+](C)C)C(=O)C1=CC2=C(C=C(C(=O)[O-])S2)N1	REAL300004994117	0	46	0.0	-75.61	352.34	8.84	-66.77
CN(CC(C)(C)C[NH+](C)C)C(=O)C1=CC2=C(N1)C(C(=O)[O-])=CO2	REAL300004994118	0	46	0.0	-69.60	343.41	7.83	-61.77
CC1=C(C(=O)[O-])C=CC=C1C(=O)N(C)CC(C)(C)C[NH+](C)C	REAL300004994119	0	48	0.0	-75.34	337.28	9.39	-65.95
CN(CC(C)(C)C[NH+](C)C)C(=O)C=CC1=CC=C(C(=O)[O-])N=C1	REAL300004994120	0	48	0.0	-78.59	358.87	8.77	-69.82
CN(CC(C)(C)C[NH+](C)C)C(=O)[C@@H]1[C@H]2CC[C@H](O2)[C@@H]1C(=O)[O-]	REAL300004994121	0	50	0.0	-72.78	348.41	7.96	-64.82
CN(CC(C)(C)C[NH+](C)C)C(=O)C1=CC=CC2=C(C(=O)[O-])C=CC=C12	REAL300004994122	0	51	0.0	-79.47	363.44	10.88	-68.59
CC1=CC(C(=O)[O-])=CC=C1CC(=O)N(C)CC(C)(C)C[NH+](C)C	REAL300004994123	0	51	0.0	-82.62	369.06	10.42	-72.20
CN(CC(C)(C)C[NH+](C)C)C(=O)CC1=CC(C(=O)[O-])=CS1	REAL300004994124	0	45	0.0	-80.65	345.64	9.18	-71.47
CN(CC(C)(C)C[NH+](C)C)C(=O)CC1=CC=C(C(=O)[O-])C(F)=C1	REAL300004994125	0	48	0.0	-84.16	356.51	9.94	-74.22
CN(CC(C)(C)C[NH+](C)C)C(=O)C1=C2CCCCC2=C(C(=O)[O-])S1	REAL300004994126	0	52	0.0	-74.12	374.05	10.44	-63.68
CN(CC(C)(C)C[NH+](C)C)C(=O)C12CCC(C(=O)[O-])(CC1)CC2	REAL300004994127	0	55	0.0	-75.26	366.03	9.82	-65.44
C=C(C)C1=CC=CC(NC(=O)C[N@@H+]2CCCC(C(=O)[O-])C2)=C1	REAL300004994157	0	44	0.0	-49.71	346.27	9.18	-40.53
C=C(C)C1=CC=CC(NC(=O)C[N@H+]2CCCC(C(=O)[O-])C2)=C1	REAL300004994157	1	44	0.0	-48.79	340.84	9.22	-39.57
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O=C(C[N@@H+]1CCCC(C(=O)[O-])C1)NCCOC1CCSCC1	REAL300004994274	1	48	0.0	-49.30	373.15	6.79	-42.51
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O=C([O-])C1=C2CN(C(=O)C3CCC[N@H+]3CC3=CC=CC=C3)CCN2N=C1	REAL300004996338	1	48	0.0	-79.32	371.74	9.22	-70.10
O=C([O-])C1=C2CN(C(=O)C3CCC[N@@H+]3CC3=CC=C(Cl)C=C3)CCN2N=C1	REAL300004997201	1	48	0.0	-83.68	390.87	9.78	-73.90
O=C([O-])C1=C2CN(C(=O)C3CCC[N@H+]3CC3=CC=C(Cl)C=C3)CCN2N=C1	REAL300004997201	1	48	0.0	-84.74	387.98	9.72	-75.02
O=C([O-])C1=C2CN(C(=O)C3CC[NH+](C4CC4)CC3)CCN2N=C1	REAL300004997286	0	45	0.0	-58.38	341.36	7.55	-50.83
O=C([O-])C1=C2CN(C(=O)C3CCC[N@@H+]3C3CC3)CCN2N=C1	REAL300004997316	0	42	0.0	-81.97	320.91	6.65	-75.32
O=C([O-])C1=C2CN(C(=O)C3CCC[N@H+]3C3CC3)CCN2N=C1	REAL300004997316	1	42	0.0	-75.67	318.66	6.84	-68.83
CC1=[NH+]C=C2CCC(C(=O)N3CCN4N=CC(C(=O)[O-])=C4C3)CN21	REAL300004997322	1	43	0.0	-75.57	341.38	7.41	-68.16
O=C([O-])C1=C2CN(C(=O)C(C[NH+]3CCCC3)C3=CC=CC=C3)CCN2N=C1	REAL300004997323	0	51	0.0	-73.48	390.81	9.71	-63.77
CC1=NC(C[NH+]2CCC(C(=O)N3CCN4N=CC(C(=O)[O-])=C4C3)CC2)=CS1	REAL300004997402	1	50	0.0	-86.68	399.58	7.91	-78.77
CC(C(=O)N1CCN2N=CC(C(=O)[O-])=C2C1)N1CC[NH+](C)CC1	REAL300004997403	1	46	0.0	-80.67	342.30	4.42	-76.25
C[NH+](C)CCOC1=CC=C(CCC(=O)N2CCN3N=CC(C(=O)[O-])=C3C2)C=C1	REAL300004997490	0	54	0.0	-87.67	426.49	9.58	-78.09
CC1(C(=O)N2CCN3N=CC(C(=O)[O-])=C3C2)CC[NH+](CC2=CC=CC=C2)CC1	REAL300004997504	0	54	0.0	-80.96	396.78	9.81	-71.15
O=C([O-])C1=C2CN(C(=O)C3=CN4C=[NH+]C=C4C=C3)CCN2N=C1	REAL300004997564	0	36	0.0	-84.12	306.79	8.10	-76.02
C[NH+](C)CC1(C(=O)N2CCN3N=CC(C(=O)[O-])=C3C2)CCCCC1	REAL300004997597	0	50	0.0	-81.02	340.49	7.83	-73.19
C[N@H+](CCC(=O)N1CCN2N=CC(C(=O)[O-])=C2C1)C1CCCCC1	REAL300004997602	0	50	0.0	-85.98	370.79	8.42	-77.56
C[N@@H+](CCC(=O)N1CCN2N=CC(C(=O)[O-])=C2C1)C1CCCCC1	REAL300004997602	1	50	0.0	-85.85	370.84	8.41	-77.44
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O=C([O-])C1=C2CN(C(=O)C3CCCC[N@@H+]3C3CCCC3)CCN2N=C1	REAL300004997709	0	51	0.0	-74.52	368.62	8.51	-66.01
O=C([O-])C1=C2CN(C(=O)C3CCCC[N@H+]3C3CCCC3)CCN2N=C1	REAL300004997709	1	51	0.0	-74.87	362.19	8.25	-66.62
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O=C([O-])C1=C2CN(C(=O)CCCC[NH+]3CCOCC3)CCN2N=C1	REAL300004997742	1	48	0.0	-88.05	370.69	6.42	-81.63
CC[N@H+](CC1=CC=C(C(=O)N2CCN3N=CC(C(=O)[O-])=C3C2)C=C1)C(C)C	REAL300004997744	0	53	0.0	-89.82	388.44	9.30	-80.52
CC[N@@H+](CC1=CC=C(C(=O)N2CCN3N=CC(C(=O)[O-])=C3C2)C=C1)C(C)C	REAL300004997744	1	53	0.0	-87.18	387.10	9.06	-78.12
O=C([O-])C1=C2CN(C(=O)C3CC[N@H+](CC4=CC=CC=C4)C3)CCN2N=C1	REAL300004997769	0	48	0.0	-84.21	371.81	9.01	-75.20
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O=C([O-])C1=C2CN(C(=O)C3CC[NH+](C4CCSC4)CC3)CCN2N=C1	REAL300004997770	0	49	0.0	-94.04	376.27	8.56	-85.48
C[NH+]1CCN(C(C(=O)N2CCN3N=CC(C(=O)[O-])=C3C2)C2=CC=CC=C2)CC1	REAL300004997798	1	53	0.0	-69.73	394.98	6.86	-62.87
O=C([O-])C1=C2CN(C(=O)CC3([NH+]4CCOCC4)CCCC3)CCN2N=C1	REAL300004997799	0	52	0.0	-87.01	365.27	6.46	-80.55
CCC(C(=O)N1CCN2N=CC(C(=O)[O-])=C2C1)[NH+](CC)CC	REAL300004997803	0	46	0.0	-78.48	331.81	6.91	-71.57
CC(C(=O)N1CCN2N=CC(C(=O)[O-])=C2C1)[N@H+](C)CC1=CC=CC=C1	REAL300004997805	0	47	0.0	-81.78	364.76	8.67	-73.11
CC(C(=O)N1CCN2N=CC(C(=O)[O-])=C2C1)[N@@H+](C)CC1=CC=CC=C1	REAL300004997805	1	47	0.0	-81.19	362.79	8.60	-72.59
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O=C([O-])C1=C2CN(C(=O)C3CCC[N@@H+](CCC4=CC=CC=C4)C3)CCN2N=C1	REAL300004997816	1	54	0.0	-60.46	406.21	10.75	-49.71
C[NH+](C)CC1=CC=C(C(=O)N2CCN3N=CC(C(=O)[O-])=C3C2)C=N1	REAL300004997842	0	43	0.0	-65.64	345.47	6.33	-59.31
CCC[NH+](CCC)CCCC(=O)N1CCN2N=CC(C(=O)[O-])=C2C1	REAL300004997853	0	52	0.0	-84.64	390.51	8.73	-75.91
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CC[N@H+](C)C(C(=O)N1CCN2N=CC(C(=O)[O-])=C2C1)C1=CC=CC=C1	REAL300004997855	0	47	0.0	-73.92	362.13	8.75	-65.17
CC[N@@H+](C)C(C(=O)N1CCN2N=CC(C(=O)[O-])=C2C1)C1=CC=CC=C1	REAL300004997855	1	47	0.0	-73.31	355.03	8.50	-64.81
CC[NH+](CC)C(C(=O)N1CCN2N=CC(C(=O)[O-])=C2C1)C1=CC=CC=C1	REAL300004997860	0	50	0.0	-77.74	369.40	8.97	-68.77
CC(C)C1=[NH+]C=CN1CC(=O)N1CCN2N=CC(C(=O)[O-])=C2C1	REAL300004997867	1	42	0.0	-75.96	338.04	7.50	-68.46
C[NH+](C)C(C(=O)N1CCN2N=CC(C(=O)[O-])=C2C1)C1=CC=C(Cl)C=C1	REAL300004997871	1	44	0.0	-78.75	354.00	8.38	-70.37
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CCN1CCC([NH+]2CCC(C(=O)N3CCN4N=CC(C(=O)[O-])=C4C3)CC2)CC1	REAL300004997897	0	59	0.0	-59.46	426.84	7.63	-51.83
CC1C[NH+](CC2=CC=C(C(=O)N3CCN4N=CC(C(=O)[O-])=C4C3)C=C2)CC(C)O1	REAL300004997905	1	55	0.0	-93.05	423.95	8.79	-84.26
O=C([O-])C1=C2CN(C(=O)CC3C[N@H+](CC4=CC=CC=C4)CCO3)CCN2N=C1	REAL300004997918	1	52	0.0	-93.29	406.66	9.34	-83.95
O=C([O-])C1=C2CN(C(=O)CC3C[N@@H+](CC4=CC=CC=C4)CCO3)CCN2N=C1	REAL300004997918	1	52	0.0	-97.12	399.92	9.27	-87.85
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CC1=C(C(=O)N2CCN3N=CC(C(=O)[O-])=C3C2)C=NN1C1=CC=[NH+]C=C1	REAL300004997936	1	42	0.0	-73.46	347.46	6.30	-67.16
O=C([O-])C1=C2CN(C(=O)C3=CC=C(C[NH+]4CCCCC4)C=C3)CCN2N=C1	REAL300004997944	0	51	0.0	-90.12	390.63	9.76	-80.36
O=C([O-])C1=C2CN(C(=O)C3=NOC(C[NH+]4CCCC4)=C3)CCN2N=C1	REAL300004997957	1	44	0.0	-72.31	354.13	7.24	-65.07
C[NH+](C)CCC1=CC=C(C(=O)N2CCN3N=CC(C(=O)[O-])=C3C2)C=C1	REAL300004997958	0	47	0.0	-92.56	371.56	8.74	-83.82
CNC1=[NH+]C(C)=CC=C1C(=O)N1CCN2N=CC(C(=O)[O-])=C2C1	REAL300004997970	1	40	0.0	-73.47	322.49	5.29	-68.18
O=C([O-])C1=C2CN(C(=O)C3C[N@H+](CC4=CC=CC=C4)CCO3)CCN2N=C1	REAL300004997971	1	49	0.0	-93.76	379.60	8.52	-85.24
O=C([O-])C1=C2CN(C(=O)C3C[N@@H+](CC4=CC=CC=C4)CCO3)CCN2N=C1	REAL300004997971	1	49	0.0	-86.54	372.55	8.32	-78.22
CC(C(=O)N1CCN2N=CC(C(=O)[O-])=C2C1)[NH+]1CCC(CC2=CC=CC=C2)CC1	REAL300004997983	0	57	0.0	-77.98	428.99	11.19	-66.79
CC(C(=O)N1CCN2N=CC(C(=O)[O-])=C2C1)[NH+]1CCSCC1	REAL300004998029	1	42	0.0	-80.12	328.50	6.69	-73.43
C[N@H+](CC(=O)N1CCN2N=CC(C(=O)[O-])=C2C1)CC(C)(C)C	REAL300004998035	0	46	0.0	-81.32	340.22	7.17	-74.15
C[N@@H+](CC(=O)N1CCN2N=CC(C(=O)[O-])=C2C1)CC(C)(C)C	REAL300004998035	1	46	0.0	-81.31	342.21	7.32	-73.99
C[N@H+](CCC1=CC=CC=C1)CC(=O)N1CCN2N=CC(C(=O)[O-])=C2C1	REAL300004998037	0	47	0.0	-84.80	371.56	9.20	-75.60
C[N@@H+](CCC1=CC=CC=C1)CC(=O)N1CCN2N=CC(C(=O)[O-])=C2C1	REAL300004998037	1	47	0.0	-84.83	371.56	9.19	-75.64
COCCOCC[N@H+](C)CCC(=O)N1CCN2N=CC(C(=O)[O-])=C2C1	REAL300004998038	0	51	0.0	-84.80	400.56	5.44	-79.36
COCCOCC[N@@H+](C)CCC(=O)N1CCN2N=CC(C(=O)[O-])=C2C1	REAL300004998038	1	51	0.0	-86.01	400.61	5.45	-80.56
C[N@@H+]1CCCC(O)(CC(=O)N2CCN3N=CC(C(=O)[O-])=C3C2)C1	REAL300004998042	0	45	0.0	-82.24	339.83	5.24	-77.00
C[N@H+]1CCCC(O)(CC(=O)N2CCN3N=CC(C(=O)[O-])=C3C2)C1	REAL300004998042	1	45	0.0	-83.05	330.17	5.06	-77.99
O=C([O-])C1=C2CN(C(=O)CCC[NH+]3CCN(C4=CC=CC=C4)CC3)CCN2N=C1	REAL300004998059	0	56	0.0	-89.99	426.73	8.95	-81.04
O=C([O-])C1=C2CN(C(=O)C3CCCC[N@@H+]3CC3=CC=NC=C3)CCN2N=C1	REAL300004998060	1	50	0.0	-81.26	384.66	8.15	-73.11
O=C([O-])C1=C2CN(C(=O)C3CCCC[N@H+]3CC3=CC=NC=C3)CCN2N=C1	REAL300004998060	1	50	0.0	-81.72	383.34	8.06	-73.66
O=C([O-])C1=C2CN(C(=O)C3CCCC[N@@H+]3CC3=CC=CN=C3)CCN2N=C1	REAL300004998061	1	50	0.0	-78.08	384.59	8.04	-70.04
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O=C([O-])C1=C2CN(C(=O)C3=CC=C(C[NH+]4CCCCC4)O3)CCN2N=C1	REAL300004998818	0	48	0.0	-55.70	374.71	8.43	-47.27
CC(C)(C)[N@@H+]1C[C@H](C(=O)N2CCN3N=CC(C(=O)[O-])=C3C2)[C@@H](C(F)(F)F)C1	REAL300004998863	0	50	0.0	-85.78	384.64	7.86	-77.92
CC(C)(C)[N@H+]1C[C@H](C(=O)N2CCN3N=CC(C(=O)[O-])=C3C2)[C@@H](C(F)(F)F)C1	REAL300004998863	1	50	0.0	-81.07	381.52	7.72	-73.35
CCC[N@@H+]1CCCC(C(=O)N2CCN3N=CC(C(=O)[O-])=C3C2)C1	REAL300004999015	0	47	0.0	-81.33	346.58	7.58	-73.75
CCC[N@H+]1CCCC(C(=O)N2CCN3N=CC(C(=O)[O-])=C3C2)C1	REAL300004999015	1	47	0.0	-73.23	346.59	7.77	-65.46
CC(C)C[N@@H+]1CCCC1C(=O)N1CCN2N=CC(C(=O)[O-])=C2C1	REAL300004999048	0	47	0.0	-76.86	352.35	7.72	-69.14
CC(C)C[N@H+]1CCCC1C(=O)N1CCN2N=CC(C(=O)[O-])=C2C1	REAL300004999048	1	47	0.0	-77.26	353.49	7.74	-69.52
O=C([O-])C1=C2CN(C(=O)C[NH+]3CCC(CO)CC3)CCN2N=C1	REAL300004999049	0	45	0.0	-82.74	346.15	3.93	-78.81
O=C([O-])C1=C2CN(C(=O)[C@]34CC[C@H]3C[N@H+](CC3=CC=CC=C3)C4)CCN2N=C1	REAL300004999151	0	52	0.0	-89.36	397.09	9.95	-79.41
O=C([O-])C1=C2CN(C(=O)[C@]34CC[C@H]3C[N@@H+](CC3=CC=CC=C3)C4)CCN2N=C1	REAL300004999151	1	52	0.0	-90.43	397.31	9.96	-80.47
O=C([O-])C1=C2CN(C(=O)C3CCCC[N@@H+]3CC3=CC=CC(F)=C3)CCN2N=C1	REAL300004999192	1	51	0.0	-75.91	395.23	9.90	-66.01
O=C([O-])C1=C2CN(C(=O)C3CCCC[N@H+]3CC3=CC=CC(F)=C3)CCN2N=C1	REAL300004999192	1	51	0.0	-87.45	387.76	9.69	-77.76
CC(C)[N@@H+]1CCCC(C(=O)N2CCN3N=CC(C(=O)[O-])=C3C2)C1	REAL300004999291	0	47	0.0	-80.53	350.36	7.44	-73.09
CC(C)[N@H+]1CCCC(C(=O)N2CCN3N=CC(C(=O)[O-])=C3C2)C1	REAL300004999291	1	47	0.0	-85.47	351.01	7.51	-77.96
C[N@@H+]1CC(C(=O)N2CCN3N=CC(C(=O)[O-])=C3C2)C(C(F)(F)F)C1	REAL300004999292	0	41	0.0	-85.16	329.27	6.23	-78.93
C[N@H+]1CC(C(=O)N2CCN3N=CC(C(=O)[O-])=C3C2)C(C(F)(F)F)C1	REAL300004999292	1	41	0.0	-89.58	322.44	6.11	-83.47
CC1=C(C)[NH+]=C(CCC(=O)N2CCN3N=CC(C(=O)[O-])=C3C2)N1	REAL300004999316	1	42	0.0	-77.40	343.61	6.15	-71.25
C[NH+](C)CCC1=CC=CC(C(=O)N2CCN3N=CC(C(=O)[O-])=C3C2)=C1	REAL300004999825	0	47	0.0	-60.11	371.00	8.72	-51.39
C[NH+](C)CCOC1=CC=C(C(=O)N2CCN3N=CC(C(=O)[O-])=C3C2)C=C1	REAL300004999833	0	48	0.0	-88.55	378.87	7.69	-80.86
O=C([O-])C1=C2CN(C(=O)CC3CC[NH+](CC4=CC=CC=C4)CC3)CCN2N=C1	REAL300004999934	0	54	0.0	-84.61	412.08	10.76	-73.85
CC1CN(CC2=CC=C(C(=O)N3CCN4N=CC(C(=O)[O-])=C4C3)C=C2)CCO1	REAL300004999936	0	52	0.0	-92.96	403.12	8.10	-84.86
CC1C[N@H+](CC2=CC=C(C(=O)N3CCN4N=CC(C(=O)[O-])=C4C3)C=C2)CCO1	REAL300004999936	1	52	0.0	-65.80	403.96	8.12	-57.68
CC1C[N@@H+](CC2=CC=C(C(=O)N3CCN4N=CC(C(=O)[O-])=C4C3)C=C2)CCO1	REAL300004999936	1	52	0.0	-65.80	403.96	8.12	-57.68
C[NH+](C)[C@H]1CC[C@@H](C(=O)N2CCN3N=CC(C(=O)[O-])=C3C2)CC1	REAL300004999983	0	47	0.0	-74.95	341.20	7.25	-67.70
CC1=[NH+]C=C2C=CC(C(=O)N3CCN4N=CC(C(=O)[O-])=C4C3)=CN21	REAL300004999987	0	39	0.0	-55.27	328.52	7.88	-47.39